data_r4nlmsf
# 
_audit.revision_id    1_0
_audit.creation_date  2013-12-18
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4nlm 
_cell.length_a      49.2240 
_cell.length_b      69.9900 
_cell.length_c      52.9050 
_cell.angle_alpha   90.0000 
_cell.angle_beta    95.6130 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97872 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.180 
_diffrn_reflns.pdbx_d_res_low    29.145 
_diffrn_reflns.limit_h_max       41 
_diffrn_reflns.limit_h_min       -41 
_diffrn_reflns.limit_k_max       59 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       44 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            117080 
_diffrn_reflns.pdbx_number_obs   112246 
# 
_entry.id   4nlm 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4nlm 
_symmetry.space_group_name_H-M   'P 1 21 1' 
_symmetry.Int_Tables_number      4 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'       
2 '-X,  Y+1/2,  -Z' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.intensity_meas
_refln.intensity_sigma
_refln.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1  -41    0    1 o   10.169   6.6793   0.7680   3.2901   0.7680   3.2901   0.7680   3.2901   10.169   6.6793   10.169   6.6793 0.000000 0.000000 
1 1 1  -41    0    2 o   16.053   8.5504   5.0842   3.6803   5.0842   3.6803   5.0842   3.6803   16.053   8.5504   16.053   8.5504 0.000000 0.000000 
1 1 1  -41    0    3 o   11.739   6.6468   2.4023   2.3716   2.4023   2.3716   2.4023   2.3716   11.739   6.6468   11.739   6.6468 0.000000 0.000000 
1 1 1  -41    0    4 o   40.777   4.6262   18.616   3.6895   18.616   3.6895   18.616   3.6895   40.777   4.6262   40.777   4.6262 0.000000 0.000000 
1 1 1  -41    0    5 o   8.8741   5.9470  -0.0645   2.8447  -0.0645   2.8447  -0.0645   2.8447   8.8741   5.9470   8.8741   5.9470 0.000000 0.000000 
1 1 1  -41    0    6 o   8.0372   5.5829  -1.2780   2.9491  -1.2780   2.9491  -1.2780   2.9491   8.0372   5.5829   8.0372   5.5829 0.000000 0.000000 
1 1 1  -41    0    7 o   27.160   8.1878   10.626   3.8707   10.626   3.8707   10.626   3.8707   27.160   8.1878   27.160   8.1878 0.000000 0.000000 
1 1 1  -41    0    8 o   37.308   4.2094   15.394   3.0720   15.394   3.0720   15.394   3.0720   37.308   4.2094   37.308   4.2094 0.000000 0.000000 
1 1 1  -41    0    9 o   58.049   3.8555   36.145   4.4360   36.145   4.4360   36.145   4.4360   58.049   3.8555   58.049   3.8555 0.000000 0.000000 
1 1 1  -41    0   10 o   15.416   8.4442   4.7585   3.6710   4.7585   3.6710   4.7585   3.6710   15.416   8.4442   15.416   8.4442 0.000000 0.000000 
1 1 1  -41    0   11 o   16.147   6.7074   4.1656   2.1473   4.1656   2.1473   4.1656   2.1473   16.147   6.7074   16.147   6.7074 0.000000 0.000000 
1 1 1  -41    0   12 o   29.890   4.2274   9.9041   2.4576   9.9041   2.4576   9.9041   2.4576   29.890   4.2274   29.890   4.2274 0.000000 0.000000 
1 1 1  -41    1    1 o   18.972   4.3767   4.8071   1.4921   7.2131   2.9123   2.2794   3.0597   23.079   6.1830   14.864   6.1962 8.215293 8.753427 
1 1 1  -41    1    2 o   40.187   2.8191   18.281   1.5843   20.893   3.1488   15.636   3.1887   43.489   3.6203   36.886   4.3224 6.602501 5.638220 
1 1 1  -41    1    3 o   21.037   4.8016   6.3682   1.6153   6.9028   3.5021   5.9105   2.9983   21.573   7.0551   20.501   6.5151 1.071890 9.603222 
1 1 1  -41    1    4 o   16.718   4.3184   3.4238   1.4503   4.7862   2.4299   1.4070   3.5973   19.011   5.8343   14.425   6.3683 4.585773 8.636845 
1 1 1  -41    1    5 o   39.937   3.2919   19.020   1.7456   15.655   3.9414   21.694   3.1334   35.444   5.5599   44.430   3.5263 -8.985641 6.583883 
1 1 1  -41    1    6 o   16.154   4.6283   2.7887   1.7648   5.0534   3.4038   0.3502   3.6649   18.739   6.9012   13.568   6.1691 5.171120 9.256581 
1 1 1  -41    1    7 o   11.977   3.9896  -1.2426   1.6647  -1.4193   2.8109  -0.9861   4.0827   10.852   5.0908   13.102   6.1444 -2.250188 7.979279 
1 1 1  -41    1    8 o   13.391   4.2437   0.3255   1.6841  -1.4807   3.1642   2.3808   3.6004   11.427   5.3684   15.355   6.5738 -3.928580 8.487329 
1 1 1  -41    1    9 o   28.342   4.5013   10.823   1.7480   9.8519   3.2195   11.978   3.8246   27.277   6.0606   29.407   6.6571 -2.129507 9.002609 
1 1 1  -41    1   10 o   76.660   2.1908   63.424   2.3736   60.675   4.6203   66.327   4.8814   74.986   3.0808   78.335   3.1157 -3.349632 4.381649 
1 1 1  -41    1   11 o   17.200   4.8338   3.9736   1.5733   5.6156   4.8906   3.1949   2.3194   18.624   7.8029   15.777   5.7078 2.846693 9.667657 
1 1 1  -41    1   12 o   16.146   3.6720   3.3283   0.9809   2.4576   2.0122   4.1564   1.9139   14.267   5.2966   18.024   5.0874 -3.757059 7.344076 
1 1 1  -41    2    1 o   59.304   2.4912   38.473   2.0789   43.466   4.5035   34.191   3.8615   62.759   3.5880   55.850   3.4570 6.908573 4.982437 
1 1 1  -41    2    2 o   22.345   4.5162   6.8912   1.5022   5.9597   2.8754   7.9104   3.1457   20.742   6.3427   23.948   6.4308 -3.205563 9.032440 
1 1 1  -41    2    3 o   16.621   4.1862   2.6836   1.4736  -1.0783   2.7771   6.9366   3.1396   11.067   5.1546   22.175   6.5973 -11.10785 8.372300 
1 1 1  -41    2    4 o   39.946   3.3645   19.204   1.7711   15.338   3.9936   22.284   3.1826   34.873   5.7259   45.018   3.5348 -10.14512 6.729046 
1 1 1  -41    2    5 o   21.874   4.1572   6.4667   1.3689   7.8121   2.4852   4.8169   3.0474   25.199   5.1095   18.549   6.5591 6.649609 8.314388 
1 1 1  -41    2    6 o   16.966   4.7562   3.4631   1.7780   1.1090   3.3853   6.0672   3.7448   13.916   6.1563   20.017   7.2515 -6.100403 9.512345 
1 1 1  -41    2    7 o   13.047   4.1982   0.0812   1.7027   0.8387   3.5328  -0.6236   3.2870   13.816   6.1873   12.279   5.6760 1.536969 8.396399 
1 1 1  -41    2    8 o   41.782   2.9943   19.996   1.7363   20.254   3.1672   19.682   3.8431   42.696   3.7090   40.868   4.7018 1.827824 5.988635 
1 1 1  -41    2    9 o   31.518   4.0675   12.879   1.7018   10.632   3.7509   14.746   3.1150   27.314   6.8681   35.723   4.3599 -8.409573 8.135064 
1 1 1  -41    2   10 o   14.011   4.3901   0.8899   1.7946   2.7126   3.4591  -1.0752   3.7294   15.525   6.5361   12.497   5.8627 3.028252 8.780198 
1 1 1  -41    2   11 o   33.745   4.5117   14.647   1.6457   17.440   5.4743   13.446   2.3531   32.492   8.3737   34.998   3.3618 -2.506798 9.023378 
1 1 1  -41    2   12 o   26.680   2.9004   8.1831   1.0828   8.0087   1.9968   8.3896   2.3654   26.663   3.7445   26.697   4.4302 -0.3387642E-01 5.800731 
1 1 1  -41    3    1 f   13.312   4.0771   0.9533   1.4062   2.7433   3.1979  -0.4516   2.5098   15.517   6.3908   11.106   5.0644 4.411406 8.154205 
1 1 1  -41    3    2 o   21.903   4.2696   5.9857   1.7380   0.1014   3.2502   12.749   3.7355   12.817   5.8226   30.990   6.2462 -18.17336 8.539202 
1 1 1  -41    3    3 o   12.101   3.9170  -0.2236   1.2517  -1.5852   1.8801   2.4883   3.7448   8.6209   4.0783   15.582   6.6887 -6.961048 7.833931 
1 1 1  -41    3    4 o   31.131   3.9816   12.066   1.6572   14.663   3.8891   10.138   2.8877   33.608   6.0024   28.655   5.2330 4.952427 7.963233 
1 1 1  -41    3    5 o   14.912   4.5162   1.8272   1.7518   0.1260   3.4898   3.5420   3.5174   13.168   5.9960   16.657   6.7553 -3.488495 9.032447 
1 1 1  -41    3    6 o   37.354   2.9370   15.789   1.5426   13.548   2.8692   18.395   3.3362   34.497   4.1587   40.210   4.1485 -5.712883 5.874024 
1 1 1  -41    3    7 o   25.371   4.9479   9.3627   1.8499   8.0763   3.6587   10.678   3.7417   23.243   7.1644   27.500   6.8262 -4.257555 9.895789 
1 1 1  -41    3    8 o   23.507   4.6939   7.8590   1.8418   12.700   3.8738   3.4714   3.5113   30.486   6.5420   16.527   6.7331 13.95892 9.387845 
1 1 1  -41    3    9 o   12.270   3.9488  -1.0544   1.6082  -4.1441   3.2317   2.0060   3.2010   9.9458   4.8645   14.594   6.2215 -4.648100 7.897518 
1 1 1  -41    3   10 o   9.7399   3.4650  -3.8381   1.3365  -4.8568   1.9630  -1.6650   4.1871   6.7635   3.3818   12.716   6.0490 -5.952748 6.930088 
1 1 1  -41    3   11 o   14.433   4.3380   2.0315   1.4198   2.0459   4.3131   2.0244   2.1166   15.281   6.8402   13.586   5.3372 1.695402 8.676033 
1 1 1  -41    3   12 o   14.320   3.8215   2.4344   1.0504   2.1535   2.6112   2.6235   1.7572   14.086   5.7836   14.554   4.9966 -0.4680233 7.643052 
1 1 1  -41    4    1 o   41.007   2.7601   18.905   1.5987   19.467   3.1580   18.328   3.2379   41.765   3.7807   40.249   4.0224 1.516113 5.520267 
1 1 1  -41    4    2 o   40.449   3.2093   19.105   1.8255   21.191   3.6618   17.031   3.6403   43.000   4.2579   37.897   4.8029 5.102577 6.418515 
1 1 1  -41    4    3 o   24.412   4.8781   8.5693   1.7722   6.8260   3.3423   10.537   3.7724   21.633   6.8792   27.192   6.9179 -5.559732 9.756112 
1 1 1  -41    4    4 o   13.994   4.0609   1.9094   1.2808   2.1197   2.2825   1.6404   2.9184   14.023   5.5317   13.966   5.9468 0.5669498E-01 8.121853 
1 1 1  -41    4    5 o   31.805   4.3682   13.396   1.9090   15.873   3.7755   10.863   3.8615   36.079   5.2322   27.531   6.9962 8.548634 8.736315 
1 1 1  -41    4    6 o   11.213   3.7008  -2.6076   1.5566  -6.4696   3.1427   1.1827   3.0843   8.7878   4.3841   13.637   5.9634 -4.849689 7.401571 
1 1 1  -41    4    7 o   13.426   4.2500   0.6221   1.6486  -0.3471   3.0413   1.7695   3.6004   12.116   5.5435   14.736   6.4435 -2.619781 8.499919 
1 1 1  -41    4    8 o   15.065   4.1839   2.6650   1.2961   2.9245   2.7464   2.4330   2.4545   15.515   6.0836   14.614   5.7454 0.9014130 8.367820 
1 1 1  -41    4    9 o   19.703   4.8416   5.6546   1.7048   7.5448   3.4898   3.8492   3.3331   22.496   7.0098   16.911   6.6804 5.585655 9.683181 
1 1 1  -41    4   10 f   23.875   5.4751   8.9810   2.0146   12.168   5.1364   6.9243   3.3147   26.142   8.5442   21.608   6.8486 4.533413 10.95017 
1 1 1  -41    4   11 o   34.220   4.4116   15.052   1.4550   16.835   5.4067   14.395   1.9907   31.668   8.3978   36.771   2.7068 -5.102854 8.823227 
1 1 1  -41    5    1 o   19.224   3.8589   4.5879   1.3747   0.5069   2.8662   8.3497   2.6419   12.617   5.6138   25.831   5.2962 -13.21355 7.717777 
1 1 1  -41    5    2 o   15.718   4.4887   2.8489   1.4609   1.7326   2.4146   4.5588   3.6987   13.536   5.5604   17.901   7.0480 -4.364277 8.977308 
1 1 1  -41    5    3 o   29.545   4.2286   11.441   1.7347   14.546   3.5543   8.4818   3.3884   34.636   5.1309   24.453   6.7229 10.18330 8.457123 
1 1 1  -41    5    4 o   27.135   4.2123   9.6838   1.5754   8.7060   3.2102   10.626   3.0935   25.256   6.3556   29.014   5.5298 -3.757477 8.424512 
1 1 1  -41    5    5 f   16.163   4.4320   2.9900   1.5741   4.8814   2.9215   0.7803   3.4130   18.711   6.4408   13.615   6.0899 5.095737 8.863985 
1 1 1  -41    5    6 o   28.984   3.9348   10.624   1.5691   7.8797   3.0075   13.618   3.2809   24.141   6.1979   33.827   4.8495 -9.686354 7.869625 
1 1 1  -41    5    7 o   24.675   5.1593   9.2017   1.9303   9.6491   3.8001   8.7398   3.9229   25.553   7.1545   23.798   7.4354 1.754738 10.31857 
1 1 1  -41    5    8 o   20.209   4.8794   6.0377   1.6879   5.2900   3.4099   6.7707   3.3423   18.979   6.9154   21.438   6.8855 -2.459135 9.758714 
1 1 1  -41    5    9 o   18.347   4.4003   4.2556   1.6164   7.7291   3.1304   0.5468   3.3423   23.460   6.4671   13.235   5.9687 10.22502 8.800533 
1 1 1  -41    5   10 f   31.044   3.0933   11.422   1.1766   10.285   3.0013   12.156   1.9354   28.402   5.4792   33.686   2.8727 -5.283504 6.186597 
1 1 1  -41    5   11 o   19.624   4.6773   5.4430   1.4319   7.5878   3.9137   4.2056   2.2579   21.537   7.4508   17.711   5.6564 3.826715 9.354644 
1 1 1  -41    6    1 o   15.457   4.2142   2.9271   1.3050   3.1273   2.4269   2.6941   2.8232   15.733   5.8217   15.180   6.0948 0.5537863 8.428445 
1 1 1  -41    6    2 o   44.187   3.1213   22.637   1.9458   24.837   3.9844   20.536   3.8031   46.456   4.2883   41.917   4.5365 4.539120 6.242545 
1 1 1  -41    6    3 o   14.560   4.4260   1.8758   1.6447   2.1074   3.1457   1.6220   3.4468   14.688   6.2106   14.432   6.3075 0.2562103 8.851903 
1 1 1  -41    6    4 o   14.300   3.9418   1.7536   1.2258  -0.4116   2.1965   4.4882   2.7740   10.507   4.7770   18.093   6.2715 -7.586069 7.883592 
1 1 1  -41    6    5 o   17.733   4.7638   4.3760   1.6462   4.3223   3.6280   4.4206   3.0136   17.599   6.9641   17.867   6.5020 -0.2681751 9.527580 
1 1 1  -41    6    6 o   12.666   4.0820  -0.0097   1.5961  -0.6574   2.9307   0.7649   3.5051   11.656   5.3772   13.676   6.1430 -2.020413 8.163945 
1 1 1  -41    6    7 o   14.918   4.3827   1.7722   1.6244  -0.8786   3.0996   4.6909   3.4130   11.743   5.4603   18.094   6.8569 -6.351029 8.765346 
1 1 1  -41    6    8 o   48.282   2.8027   26.436   1.9021   28.923   3.7601   23.891   3.8492   50.961   3.6892   45.604   4.2203 5.357521 5.605445 
1 1 1  -41    6    9 o   17.551   4.7949   4.3874   1.6910   4.6633   3.4130   4.1165   3.3515   17.925   6.8381   17.177   6.7235 0.7480507 9.589818 
1 1 1  -41    6   10 o   27.265   4.6088   10.236   1.6025   11.333   4.7647   9.6799   2.4146   25.551   8.2225   28.979   4.1661 -3.428175 9.217691 
1 1 1  -41    6   11 o   26.173   4.5387   8.3732   1.3253   14.168   4.9766   6.2699   1.8063   28.840   8.2241   23.506   3.8422 5.333834 9.077335 
1 1 1  -41    7    1 o   28.992   4.0542   11.047   1.5951   8.5893   3.4283   13.185   2.9829   24.361   6.7874   33.623   4.4359 -9.261244 8.108347 
1 1 1  -41    7    2 o   16.243   4.5377   3.2495   1.6014   4.5803   3.0720   1.8002   3.3454   18.022   6.5641   14.464   6.2671 3.558297 9.075431 
1 1 1  -41    7    3 o   42.794   3.0219   21.012   1.8215   18.364   3.4529   23.968   3.8554   39.876   4.3296   45.712   4.2170 -5.836754 6.043885 
1 1 1  -41    7    4 o   15.037   4.3774   2.4879   1.4883   2.4484   3.3731   2.5190   2.6634   15.217   6.4326   14.857   5.9387 0.3602715 8.754839 
1 1 1  -41    7    5 o   16.737   4.5456   3.4984   1.6119   5.3115   3.0874   1.5176   3.3731   19.244   6.6214   14.231   6.2295 5.013337 9.091228 
1 1 1  -41    7    6 o   16.198   4.1753   2.0307   1.3626  -1.6036   2.2026   7.9258   3.5727   9.3927   4.4320   23.004   7.0775 -13.61134 8.350608 
1 1 1  -41    7    7 o   43.655   3.1669   22.247   1.9520   20.481   3.8154   24.097   3.9967   41.754   4.5689   45.556   4.3866 -3.801834 6.333812 
1 1 1  -41    7    8 o   20.447   4.9637   6.2648   1.8213   3.8523   3.5267   8.8412   3.7663   16.846   6.7920   24.048   7.2403 -7.202642 9.927419 
1 1 1  -41    7    9 o   17.648   4.6473   4.3900   1.6066   3.3024   3.6311   5.2531   2.8815   16.140   6.7404   19.157   6.3996 -3.016829 9.294535 
1 1 1  -41    7   10 o   26.584   4.2649   10.796   1.4973   6.2884   5.0473   12.697   2.1289   18.995   7.9408   34.173   3.1149 -15.17752 8.529894 
1 1 1  -41    8    1 o   14.666   4.1178   2.0396   1.4221   3.9844   2.5590  -0.3932   3.2010   17.133   6.0154   12.199   5.6249 4.933795 8.235506 
1 1 1  -41    8    2 o   33.168   3.9966   14.185   1.7742   11.099   3.6526   17.099   3.4499   28.173   6.5927   38.164   4.5198 -9.990644 7.993255 
1 1 1  -41    8    3 o   35.328   3.3923   14.890   1.6933   14.073   3.2840   15.759   3.4959   34.349   4.7803   36.307   4.8144 -1.958012 6.784538 
1 1 1  -41    8    4 o   14.055   3.9323   1.2505   1.3508   4.3715   2.6819  -1.9169   2.7218   17.851   6.1685   10.260   4.8788 7.590887 7.864637 
1 1 1  -41    8    5 f   16.368   4.5269   3.4372   1.5538   4.1073   2.8047   2.6051   3.4836   17.332   6.2760   15.403   6.5255 1.929687 9.053740 
1 1 1  -41    8    6 o   28.810   4.4686   11.193   1.7623   9.2682   3.2225   13.517   3.8891   26.068   6.2521   31.552   6.3862 -5.483536 8.937111 
1 1 1  -41    8    7 o   13.105   4.1242   0.7238   1.5536   0.0922   3.3546   1.2687   2.8938   12.829   5.8513   13.381   5.8138 -0.5527229 8.248500 
1 1 1  -41    8    8 o   26.238   4.5114   9.8908   1.9036   4.7155   3.7202   15.314   3.8984   17.833   7.0535   34.642   5.6266 -16.80942 9.022780 
1 1 1  -41    8    9 o   18.309   4.3393   4.6747   1.3138   4.1748   2.4084   5.2746   2.8907   17.514   5.8507   19.103   6.4098 -1.589195 8.678536 
1 1 1  -41    9    1 o   45.212   3.0118   23.768   1.9192   22.576   3.9168   24.914   3.7632   43.774   4.4739   46.650   4.0334 -2.875694 6.023624 
1 1 1  -41    9    2 o   31.680   3.8093   12.768   1.5707   11.133   3.6004   14.033   2.7863   28.241   6.5043   35.120   3.9669 -6.878754 7.618571 
1 1 1  -41    9    3 o   21.937   4.4563   6.8706   1.5050   7.8428   2.6941   5.6402   3.4099   24.553   5.6073   19.322   6.9276 5.230228 8.912544 
1 1 1  -41    9    4 o   14.976   4.3028   2.5612   1.3988   2.4668   3.5174   2.6235   2.3224   15.203   6.5028   14.749   5.6366 0.4537582 8.605693 
1 1 1  -41    9    5 f   12.683   4.1357  -0.5191   1.7323   1.5391   3.6895  -2.3409   3.2655   14.421   6.3972   10.944   5.2431 3.476735 8.271307 
1 1 1  -41    9    6 o   13.762   4.3592   0.7771   1.7677   1.8278   2.8631  -0.9185   4.6203   13.967   5.9164   13.556   6.4038 0.4104795 8.718471 
1 1 1  -41    9    7 o   20.139   4.3156   5.6192   1.3606   4.2148   2.5928   7.1700   2.8631   17.495   6.0632   22.783   6.1428 -5.288582 8.631153 
1 1 1  -41    9    8 o   13.461   4.2937   0.8346   1.6990   0.7803   2.9338   0.9093   4.0366   12.819   5.6933   14.103   6.4289 -1.284345 8.587459 
1 1 1  -41   10    1 o   45.342   2.6979   23.135   1.7038   21.446   3.0474   25.276   3.8646   43.945   3.4673   46.739   4.1342 -2.793327 5.395734 
1 1 1  -41   10    2 o   10.726   3.5887  -1.0319   1.2612  -1.3455   1.9692  -0.4731   3.5082   8.9753   4.2219   12.477   5.8044 -3.501356 7.177423 
1 1 1  -41   10    3 o   14.127   4.3126   1.7507   1.5876   2.2794   2.9614   1.1397   3.4222   14.536   6.0799   13.718   6.1180 0.8178101 8.625293 
1 1 1  -41   10    4 o   12.077   3.8380   0.2819   1.3715   0.4762   2.6511   0.0737   2.8416   12.135   5.3991   12.020   5.4564 0.1144743 7.676084 
1 1 1  -41   10    5 o   20.032   4.9743   6.2280   1.7502   5.9535   3.5144   6.5003   3.4867   19.593   7.0321   20.471   7.0373 -0.8779163 9.948602 
1 1 1  -41   10    6 o   27.393   3.6395   9.1476   1.3568   6.0795   2.3501   13.339   3.2102   21.580   5.4423   33.207   4.8337 -11.62638 7.279023 
1 1 1  -41   10    7 o   16.219   4.6128   3.3896   1.6289   5.2992   3.5973   1.8094   2.9768   18.492   7.0303   13.945   5.9740 4.547103 9.225680 
1 1 1  -40    0    1 o   58.109   3.9654   36.013   4.5650   36.013   4.5650   36.013   4.5650   58.109   3.9654   58.109   3.9654 0.000000 0.000000 
1 1 1  -40    0    2 o   6.7489   4.6840  -1.0660   2.0490  -1.0660   2.0490  -1.0660   2.0490   6.7489   4.6840   6.7489   4.6840 0.000000 0.000000 
1 1 1  -40    0    3 o   26.199   7.4957   9.3512   3.4007   9.3512   3.4007   9.3512   3.4007   26.199   7.4957   26.199   7.4957 0.000000 0.000000 
1 1 1  -40    0    4 f   42.208   3.6097   18.988   3.0044   18.988   3.0044   18.988   3.0044   42.208   3.6097   42.208   3.6097 0.000000 0.000000 
1 1 1  -40    0    5 o   21.985   8.5414   7.7169   3.5604   7.7169   3.5604   7.7169   3.5604   21.985   8.5414   21.985   8.5414 0.000000 0.000000 
1 1 1  -40    0    6 o   18.479   7.7870   5.5511   2.8846   5.5511   2.8846   5.5511   2.8846   18.479   7.7870   18.479   7.7870 0.000000 0.000000 
1 1 1  -40    0    7 o   9.1400   6.1022  -0.0184   2.9307  -0.0184   2.9307  -0.0184   2.9307   9.1400   6.1022   9.1400   6.1022 0.000000 0.000000 
1 1 1  -40    0    8 o   72.226   3.7883   55.118   5.4405   55.118   5.4405   55.118   5.4405   72.226   3.7883   72.226   3.7883 0.000000 0.000000 
1 1 1  -40    0    9 o   54.713   2.5725   30.812   2.8017   30.812   2.8017   30.812   2.8017   54.713   2.5725   54.713   2.5725 0.000000 0.000000 
1 1 1  -40    0   10 o   12.570   7.5892   2.6634   3.4099   2.6634   3.4099   2.6634   3.4099   12.570   7.5892   12.570   7.5892 0.000000 0.000000 
1 1 1  -40    0   11 o   35.119   8.7385   17.062   5.3053   17.062   5.3053   17.062   5.3053   35.119   8.7385   35.119   8.7385 0.000000 0.000000 
1 1 1  -40    0   12 o   9.1341   5.3316   1.2687   1.5882   1.2687   1.5882   1.2687   1.5882   9.1341   5.3316   9.1341   5.3316 0.000000 0.000000 
1 1 1  -40    0   13 o   10.641   5.8126   1.9016   1.7357   1.9016   1.7357   1.9016   1.7357   10.641   5.8126   10.641   5.8126 0.000000 0.000000 
1 1 1  -40    0   14 o   9.5727   5.9757   1.1551   2.2702   1.1551   2.2702   1.1551   2.2702   9.5727   5.9757   9.5727   5.9757 0.000000 0.000000 
1 1 1  -40    0   15 o   23.819   6.3723   7.4557   2.6173   7.4557   2.6173   7.4557   2.6173   23.819   6.3723   23.819   6.3723 0.000000 0.000000 
1 1 1  -40    0   16 o   22.361   5.0307   6.1102   1.9599   6.1102   1.9599   6.1102   1.9599   22.361   5.0307   22.361   5.0307 0.000000 0.000000 
1 1 1  -40    1    1 o   35.901   3.3727   15.314   1.5602   11.290   3.3485   18.825   2.9215   30.124   5.7634   41.678   3.5048 -11.55358 6.745446 
1 1 1  -40    1    2 o   14.251   4.2940   1.3032   1.5571  -0.0891   3.0659   2.7402   3.1642   12.627   5.7044   15.875   6.4199 -3.248603 8.588098 
1 1 1  -40    1    3 o   60.188   2.3028   38.721   1.9456   41.380   4.2547   36.480   3.5850   61.846   3.4398   58.530   3.0626 3.316189 4.605574 
1 1 1  -40    1    4 o   16.236   4.2946   3.0997   1.3652   3.9107   2.5129   2.1350   2.9891   17.533   5.9763   14.938   6.1691 2.595122 8.589131 
1 1 1  -40    1    5 o   14.452   4.1514   1.6651   1.2432   0.0860   1.9753   4.3469   3.3546   10.755   4.7371   18.149   6.8187 -7.394318 8.302725 
1 1 1  -40    1    6 o   14.324   4.4399   0.8138   1.7816   2.3316   3.1703  -1.1336   4.0673   15.360   6.3490   13.288   6.2082 2.071635 8.879814 
1 1 1  -40    1    7 o   18.075   4.5631   4.1468   1.5366   5.6986   3.0382   2.5590   3.1089   20.542   6.5615   15.608   6.3432 4.933848 9.126296 
1 1 1  -40    1    8 f   64.002   2.0784   43.354   1.8387   43.509   4.1779   43.232   3.2840   63.666   3.2811   64.338   2.5521 -0.6723137 4.156816 
1 1 1  -40    1    9 o   21.604   5.0323   6.6326   1.8185   5.2777   3.6710   7.9626   3.6035   19.438   7.1662   23.771   7.0671 -4.333103 10.06467 
1 1 1  -40    1   10 o   19.497   5.0483   5.3794   1.8394   6.3467   3.6833   4.4145   3.6741   20.880   7.2277   18.114   7.0500 2.766796 10.09661 
1 1 1  -40    1   11 o   21.073   4.1117   5.8924   1.2792   3.8246   4.4575   6.7246   1.7940   17.417   7.3802   24.729   3.6274 -7.312061 8.223461 
1 1 1  -40    1   12 o   19.084   3.9666   4.7299   1.1614   3.8891   2.3777   5.5327   2.2702   17.289   5.8133   20.879   5.3982 -3.590269 7.933177 
1 1 1  -40    1   13 o   15.317   4.1488   2.7687   1.2689   3.5021   2.5958   2.0675   2.4822   16.499   6.0315   14.134   5.6984 2.365063 8.297639 
1 1 1  -40    1   14 o   26.509   2.5090   7.7639   0.9294   8.2452   1.7603   7.2253   1.9692   27.618   3.1868   25.401   3.8761 2.216661 5.017976 
1 1 1  -40    1   15 o   15.600   3.7481   2.9591   1.0462   1.7203   2.1903   4.0919   2.0029   13.260   5.3500   17.940   5.2506 -4.680141 7.496142 
1 1 1  -40    1   16 o   19.025   3.9544   4.8319   1.1653   5.5480   2.1289   3.9659   2.5743   20.954   5.1171   17.096   6.0302 3.857971 7.908792 
1 1 1  -40    2    1 o   44.177   2.3775   21.155   1.4653   17.446   2.9307   24.865   2.9307   39.978   3.6653   48.375   3.0291 -8.396793 4.755022 
1 1 1  -40    2    2 o   24.268   4.2798   7.5075   1.5365   4.0765   2.7587   11.821   3.4683   17.799   6.2460   30.736   5.8527 -12.93652 8.559575 
1 1 1  -40    2    3 o   15.010   4.2894   2.1622   1.4411   1.0906   3.3300   2.9798   2.5405   14.137   6.1890   15.884   5.9406 -1.746762 8.578738 
1 1 1  -40    2    4 o   30.562   3.9965   11.455   1.6828   13.790   3.5789   9.3819   3.1764   34.025   5.2593   27.099   6.0191 6.925602 7.993075 
1 1 1  -40    2    5 o   16.749   4.3670   3.2881   1.4377   1.5882   2.8877   4.9736   2.8631   14.153   5.9657   19.346   6.3791 -5.193314 8.733998 
1 1 1  -40    2    6 o   24.089   3.9190   7.5358   1.5509   12.193   2.9338   2.3132   3.2901   32.734   4.4812   15.444   6.4308 17.29050 7.838087 
1 1 1  -40    2    7 o   22.111   4.4491   6.4078   1.5521   3.6434   2.9430   9.4925   3.2840   17.099   6.3941   27.124   6.1882 -10.02450 8.898201 
1 1 1  -40    2    8 o   37.493   3.5176   16.432   1.8541   14.183   3.6096   18.807   3.8123   34.582   5.2189   40.405   4.7177 -5.822975 7.035204 
1 1 1  -40    2    9 o   19.144   4.5925   4.8771   1.4720   4.9183   2.5344   4.8200   3.5113   19.483   5.9542   18.805   6.9937 0.6771965 9.185039 
1 1 1  -40    2   10 o   15.671   4.4061   2.7519   1.4204   3.6434   3.3485   2.0951   2.4668   17.025   6.7052   14.316   5.7180 2.709622 8.812182 
1 1 1  -40    2   11 o   50.574   3.2172   28.446   1.8912   33.101   5.9566   26.281   2.7709   51.328   5.8025   49.819   2.7810 1.509331 6.434495 
1 1 1  -40    2   12 o   14.291   3.6955   2.3524   0.9753   2.0767   2.2211   2.5682   1.7388   13.934   5.4694   14.648   4.9712 -0.7147856 7.390992 
1 1 1  -40    2   13 o   17.415   3.1705   3.6618   0.8071   2.6296   1.6312   4.6725   1.5974   14.786   4.8150   20.044   4.1261 -5.257757 6.341084 
1 1 1  -40    2   14 o   13.924   3.9091   1.9115   1.1908   0.8356   2.5160   2.8785   2.2610   12.510   5.4278   15.338   5.6270 -2.828835 7.818138 
1 1 1  -40    2   15 o   15.065   4.0479   2.4761   1.2701   0.7219   2.5098   4.2731   2.5713   12.326   5.3849   17.803   6.0453 -5.476860 8.095819 
1 1 1  -40    2   16 o   54.844   1.8754   31.918   1.4546   31.949   2.9184   31.887   2.9000   54.862   2.6598   54.827   2.6446 0.3476715E-01 3.750808 
1 1 1  -40    3    1 o   12.437   3.7210   0.0244   1.2847  -3.0781   3.0474   2.2856   2.2211   10.365   4.9894   14.510   5.5218 -4.144876 7.442048 
1 1 1  -40    3    2 o   15.663   4.3483   2.7029   1.4110   3.0443   2.5405   2.2764   3.1734   16.011   5.9501   15.315   6.3425 0.6962538 8.696598 
1 1 1  -40    3    3 o   39.373   2.7618   17.049   1.5278   20.186   3.2717   14.300   2.8662   42.839   3.8185   35.906   3.9912 6.933086 5.523651 
1 1 1  -40    3    4 o   32.433   4.0807   13.292   1.7692   18.736   3.6250   8.1009   3.4560   40.594   4.4649   24.272   6.8317 16.32247 8.161354 
1 1 1  -40    3    5 o   24.878   4.2358   7.7880   1.4647   10.515   3.3823   5.7047   2.5835   28.693   6.0794   21.062   5.8999 7.630703 8.471581 
1 1 1  -40    3    6 o   16.517   4.4016   2.4633   1.5809  -0.9062   2.9614   6.3222   3.3915   11.742   5.4124   21.293   6.9428 -9.551261 8.803267 
1 1 1  -40    3    7 o   41.729   2.4977   18.812   1.4626   20.131   3.2041   17.704   2.6911   42.874   3.7366   40.584   3.3155 2.290607 4.995460 
1 1 1  -40    3    8 o   26.498   4.5554   9.2876   1.7089   7.2929   3.2993   11.431   3.5451   23.091   6.7327   29.905   6.1383 -6.813095 9.110892 
1 1 1  -40    3    9 o   15.312   4.4276   2.3244   1.5501   1.4131   3.3300   3.1181   2.9000   14.424   6.2511   16.201   6.2720 -1.777295 8.855212 
1 1 1  -40    3   10 o   24.293   4.4054   7.6803   1.5427   4.8845   2.7187   11.348   3.5666   19.131   6.2162   29.456   6.2443 -10.32437 8.810885 
1 1 1  -40    3   11 o   12.388   3.5379   0.8837   1.0505  -1.2841   2.7771   2.2026   1.6896   10.943   5.1191   13.833   4.8847 -2.890463 7.075750 
1 1 1  -40    3   12 o   20.364   3.6088   5.1498   1.0359   5.4221   2.1780   4.9029   1.9753   20.784   5.2381   19.944   4.9655 0.8401127 7.217583 
1 1 1  -40    3   13 o   17.529   4.0346   3.9866   1.1778   3.0904   2.4730   4.8015   2.2487   15.776   5.8689   19.282   5.5379 -3.505307 8.069184 
1 1 1  -40    3   14 o   21.378   3.8008   5.7647   1.1340   6.3068   2.5682   5.3361   2.0306   21.936   5.7745   20.820   4.9437 1.115339 7.601614 
1 1 1  -40    3   15 o   33.538   2.6233   12.671   1.2122   10.012   2.4730   15.228   2.3777   29.579   4.1802   37.498   3.1705 -7.918688 5.246565 
1 1 1  -40    3   16 f   12.165   3.6468   1.0536   1.0793   1.4776   2.3531   0.6943   1.9937   12.973   5.4226   11.356   4.8778 1.616946 7.293688 
1 1 1  -40    4    1 o   16.609   4.2097   3.3185   1.3052   2.1811   2.8754   4.2639   2.3900   14.912   6.0870   18.305   5.8168 -3.392396 8.419444 
1 1 1  -40    4    2 o   17.821   4.7523   3.7463   1.7603   1.1735   3.5205   6.3191   3.5205   14.467   6.3483   21.175   7.0737 -6.707895 9.504627 
1 1 1  -40    4    3 o   15.788   4.3849   2.6403   1.4848   3.6065   2.5928   1.3455   3.4744   16.999   6.0461   14.578   6.3524 2.421138 8.769739 
1 1 1  -40    4    4 o   20.006   4.3097   4.7767   1.5633   0.7926   2.9276   9.3419   3.3546   13.308   5.8147   26.704   6.3628 -13.39623 8.619490 
1 1 1  -40    4    5 o   19.278   4.9225   5.0863   1.7243   4.8937   3.5174   5.2715   3.3823   18.972   7.0110   19.583   6.9116 -0.6105919 9.844999 
1 1 1  -40    4    6 o   13.732   4.1947   1.1135   1.4601   0.5837   2.6020   1.7910   3.3270   12.575   5.4883   14.889   6.3450 -2.314161 8.389329 
1 1 1  -40    4    7 o   22.621   4.5794   6.8010   1.7315   10.921   3.5819   2.9460   3.3515   28.974   6.3548   16.268   6.5955 12.70611 9.158790 
1 1 1  -40    4    8 o   12.705   4.0286  -0.3907   1.5684  -2.5467   3.2563   1.6128   3.0259   11.079   5.2902   14.332   6.0772 -3.253002 8.057226 
1 1 1  -40    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -40    4   10 o   24.234   4.7886   8.2090   1.7072   7.7691   3.4314   8.6446   3.3976   23.428   6.8776   25.041   6.6648 -1.613111 9.577107 
1 1 1  -40    4   11 o   29.023   4.4088   11.849   1.4540   9.1423   4.8998   12.991   2.0675   23.170   8.3046   34.877   2.9640 -11.70631 8.817665 
1 1 1  -40    4   12 o   22.269   3.8765   6.3137   1.2372   8.4572   2.6358   4.4175   2.3316   26.164   5.2219   18.373   5.7307 7.790581 7.752984 
1 1 1  -40    4   13 o   13.422   3.7394   1.8263   1.0464   1.4899   2.3409   2.0982   1.8924   13.141   5.4451   13.702   5.1266 -0.5607853 7.478711 
1 1 1  -40    4   14 f   31.277   2.2558   10.702   0.9705   13.618   1.9722   7.8766   1.9108   35.828   2.7523   26.726   3.5747 9.101843 4.511523 
1 1 1  -40    4   15 o   26.094   3.3697   8.1520   1.2047   6.0703   2.2548   10.540   2.5866   21.945   5.2088   30.243   4.2764 -8.298416 6.739333 
1 1 1  -40    4   16 o   52.319   1.9589   29.328   1.4134   30.115   2.5405   28.342   3.1857   53.557   2.3718   51.081   3.1183 2.476635 3.917777 
1 1 1  -40    5    1 o   18.870   4.2181   4.5423   1.3996   2.2395   3.1887   6.3437   2.4945   15.244   6.3383   22.495   5.5674 -7.250540 8.436186 
1 1 1  -40    5    2 o   33.701   3.7108   13.614   1.7066   15.133   3.3485   12.036   3.4806   36.348   4.6062   31.054   5.8192 5.294004 7.421554 
1 1 1  -40    5    3 o   34.184   3.6046   13.779   1.7328   12.964   3.5666   14.549   3.3700   32.855   5.4278   35.514   4.7446 -2.658730 7.209194 
1 1 1  -40    5    4 o   28.086   3.9892   9.7637   1.5292   9.2344   2.9952   10.316   3.1242   27.245   5.6829   28.927   5.6001 -1.681538 7.978452 
1 1 1  -40    5    5 o   42.962   3.2412   20.971   1.9421   26.527   4.2209   16.236   3.5973   48.467   4.3545   37.457   4.8020 11.01008 6.482316 
1 1 1  -40    5    6 o   16.287   4.2914   2.5605   1.5060   5.5818   3.0106  -0.4639   3.0136   20.358   6.5345   12.215   5.5648 8.142125 8.582879 
1 1 1  -40    5    7 f   33.588   3.3020   12.873   1.5566   11.084   2.8447   15.034   3.4376   31.126   4.5696   36.051   4.7677 -4.924698 6.603956 
1 1 1  -40    5    8 o   14.729   4.5650   1.1663   1.8637   2.3747   3.3546  -0.3441   4.1933   15.509   6.4780   13.948   6.4336 1.561227 9.129951 
1 1 1  -40    5    9 o   19.126   4.8806   5.0268   1.7531   6.6478   3.4683   3.3700   3.5451   21.531   7.0210   16.720   6.7814 4.811512 9.761236 
1 1 1  -40    5   10 o   22.723   5.2143   7.8615   1.9907   6.5741   4.6234   8.8351   3.4959   20.339   7.9100   25.108   6.7960 -4.768581 10.42853 
1 1 1  -40    5   11 o   14.012   3.6723   1.8127   1.0770  -0.6205   3.1580   3.0720   1.6343   12.122   5.5883   15.903   4.7658 -3.780702 7.344525 
1 1 1  -40    5   12 o   29.738   2.5780   9.9109   1.0515   7.9780   2.2026   11.677   2.0122   26.495   4.1567   32.980   3.0505 -6.485405 5.155939 
1 1 1  -40    5   13 o   26.035   3.0430   7.8649   1.0849   8.7153   2.1381   6.9888   2.2026   27.940   3.8262   24.130   4.7328 3.810043 6.085971 
1 1 1  -40    5   14 o   19.458   4.0312   4.9684   1.1965   3.9813   2.3316   6.0088   2.4576   17.425   5.7567   21.491   5.6448 -4.065226 8.062492 
1 1 1  -40    5   15 o   8.9734   2.8658  -0.9032   0.8370   0.4792   1.3885  -3.0013   2.1074   9.8154   4.1371   8.1313   3.9667 1.684136 5.731562 
1 1 1  -40    5   16 o   30.587   3.0025   10.861   1.2444   10.813   2.9307   10.896   2.1627   29.799   4.9174   31.374   3.4466 -1.574991 6.004941 
1 1 1  -40    6    1 o   10.735   3.5468  -1.3171   1.3162  -1.3486   2.8631  -1.2902   2.4361   11.149   5.2087   10.322   4.8154 0.8273811 7.093540 
1 1 1  -40    6    2 o   37.597   3.1966   16.163   1.6845   18.948   3.4621   13.523   3.2809   41.063   4.2157   34.131   4.8064 6.931984 6.393223 
1 1 1  -40    6    3 o   36.141   3.0199   14.575   1.5287   12.915   2.7648   16.629   3.4191   34.054   4.0594   38.227   4.4721 -4.173225 6.039742 
1 1 1  -40    6    4 o   14.141   4.1395   1.3848   1.4325  -0.4178   2.9798   3.0536   2.7587   12.190   5.5479   16.092   6.1452 -3.902342 8.279026 
1 1 1  -40    6    5 o   14.302   4.4158   1.1498   1.6965   1.8586   3.4652   0.4700   3.3239   15.079   6.4521   13.524   6.0306 1.554260 8.831653 
1 1 1  -40    6    6 o   22.961   4.2064   6.9788   1.5073   9.8734   2.8785   3.7970   3.1642   28.595   5.2274   17.326   6.5915 11.26951 8.412724 
1 1 1  -40    6    7 o   41.457   3.2473   19.752   1.9000   20.850   3.7786   18.641   3.8216   42.824   4.4117   40.091   4.7662 2.733234 6.494597 
1 1 1  -40    6    8 o   17.060   4.4089   3.2520   1.4339   6.5894   3.4068   0.8264   2.4760   21.539   6.9550   12.580   5.4204 8.958694 8.817751 
1 1 1  -40    6    9 o   39.686   2.9294   17.763   1.6433   17.185   3.2072   18.371   3.3700   39.065   4.1049   40.307   4.1804 -1.241611 5.858848 
1 1 1  -40    6   10 o   29.970   2.8887   9.9878   1.1317   10.850   2.9553   9.4525   1.8340   30.271   4.8813   29.670   3.0907 0.6015186 5.777493 
1 1 1  -40    6   11 o   42.156   3.9337   22.279   1.6231   19.956   5.3576   23.289   2.3286   37.170   7.4696   47.141   2.4698 -9.970818 7.867346 
1 1 1  -40    6   12 o   26.052   3.1621   7.8606   1.1246   5.9320   2.0521   10.199   2.4883   22.148   4.7692   29.956   4.1533 -7.808380 6.324138 
1 1 1  -40    6   13 o   19.478   4.1556   5.0473   1.2611   5.9996   2.5221   4.0950   2.5221   21.390   5.7646   17.566   5.9872 3.824442 8.311256 
1 1 1  -40    6   14 o   22.261   3.9820   6.4801   1.2866   8.3466   2.6266   4.6879   2.5221   25.869   5.2594   18.653   5.9803 7.216846 7.964025 
1 1 1  -40    6   15 o   17.782   3.1518   3.8896   0.8748   5.3883   1.5944   2.0675   1.9384   22.007   3.6224   13.557   5.1587 8.450222 6.303501 
1 1 1  -40    6   16 o   47.181   2.0519   24.224   1.3202   21.946   2.9829   26.032   2.3685   44.617   3.3428   49.745   2.3806 -5.128761 4.103896 
1 1 1  -40    7    1 o   23.368   3.7953   6.7216   1.2121   7.6001   2.7525   6.0303   2.1658   24.437   5.7259   22.298   4.9830 2.139240 7.590516 
1 1 1  -40    7    2 o   25.192   4.7495   8.7028   1.7336   7.5878   3.4068   9.8580   3.5297   23.306   6.8564   27.078   6.5743 -3.771681 9.499075 
1 1 1  -40    7    3 o   43.778   3.0568   21.710   1.8889   20.831   3.8339   22.564   3.7233   42.705   4.4888   44.852   4.1506 -2.147339 6.113679 
1 1 1  -40    7    4 o   14.987   4.0190   1.4573   1.3450   5.4497   3.0075  -1.7725   2.4330   20.048   6.5380   9.9252   4.6758 10.12266 8.037936 
1 1 1  -40    7    5 o   14.606   4.4650   0.9010   1.7979   3.5328   3.5819  -1.7510   3.6096   17.042   6.8557   12.170   5.7222 4.871477 8.929996 
1 1 1  -40    7    6 o   23.818   4.2777   7.4003   1.4463   6.9366   3.0628   7.8152   2.7402   22.677   6.4471   24.960   5.6241 -2.282917 8.555406 
1 1 1  -40    7    7 o   16.648   4.6650   3.2763   1.6642   2.0675   3.3116   4.4974   3.3454   15.052   6.3689   18.243   6.8182 -3.190253 9.330068 
1 1 1  -40    7    8 o   26.682   3.6736   8.7018   1.3343   8.4418   2.7218   8.9518   2.6173   26.089   5.3990   27.275   4.9832 -1.185400 7.347217 
1 1 1  -40    7    9 o   13.633   4.2563   0.9361   1.6029   0.9769   3.4161   0.9001   3.0198   13.911   6.1652   13.354   5.8697 0.5563507 8.512503 
1 1 1  -40    7   10 o   20.339   4.1008   5.4820   1.3558   2.8109   4.4298   6.6601   1.9538   16.359   7.1503   24.318   4.0172 -7.958342 8.201528 
1 1 1  -40    7   11 o   17.382   4.6469   3.8951   1.4247   4.9367   4.3715   3.3915   2.1135   18.390   7.5058   16.373   5.4808 2.017447 9.293861 
1 1 1  -40    7   12 o   23.858   3.3289   6.9089   1.0929   4.7247   2.1903   9.0839   2.1811   19.186   5.4512   28.530   3.8225 -9.344080 6.657850 
1 1 1  -40    7   13 o   12.247   3.2873   0.9173   0.9105  -1.1489   1.7848   3.0689   1.8586   8.7599   4.0999   15.734   5.1396 -6.973988 6.574533 
1 1 1  -40    7   14 o   24.728   2.8398   7.0089   0.9638   7.8029   1.9200   6.2085   1.9354   26.530   3.6185   22.926   4.3776 3.603786 5.679528 
1 1 1  -40    7   15 o   34.226   2.4545   12.947   1.1803   13.004   2.5190   12.896   2.2211   34.078   3.6960   34.373   3.2308 -0.2950783 4.908974 
1 1 1  -40    8    1 o   34.187   3.6895   14.101   1.7332   16.730   3.6895   11.772   3.2686   37.623   4.9032   30.752   5.5144 6.871195 7.379047 
1 1 1  -40    8    2 f   50.288   2.8856   28.507   2.0351   24.988   4.0980   31.979   4.0427   46.770   4.3810   53.805   3.7568 -7.034801 5.771231 
1 1 1  -40    8    3 o   25.095   3.7652   7.7938   1.2899   8.1930   2.4299   7.3421   2.7494   26.255   4.8066   23.934   5.7969 2.321156 7.530414 
1 1 1  -40    8    4 o   17.685   4.5932   4.0189   1.5718   2.6573   3.5082   5.1241   2.8477   15.873   6.6269   19.498   6.3620 -3.625592 9.186416 
1 1 1  -40    8    5 o   15.373   4.5292   1.5648   1.8284   4.2301   3.2256  -1.9231   4.2209   17.843   6.6897   12.904   6.1074 4.938940 9.058319 
1 1 1  -40    8    6 o   21.268   4.3828   6.0297   1.3984   5.3422   2.6696   6.7860   2.9368   20.051   6.1076   22.486   6.2877 -2.434755 8.765664 
1 1 1  -40    8    7 o   43.453   2.8521   20.759   1.7161   15.428   3.0075   27.845   3.9967   37.056   4.0580   49.849   4.0088 -12.79305 5.704197 
1 1 1  -40    8    8 o   29.141   3.7953   10.293   1.4919   11.806   3.5082   9.1730   2.5958   30.208   6.0202   28.075   4.6231 2.132650 7.590513 
1 1 1  -40    8    9 f   16.243   4.5423   2.8146   1.6957   5.1886   3.2225   0.1782   3.5789   19.116   6.7464   13.371   6.0839 5.745112 9.084500 
1 1 1  -40    8   10 o   44.158   3.3891   22.883   1.4799   22.472   5.2869   23.043   2.0552   41.188   6.4180   47.128   2.1804 -5.940468 6.778290 
1 1 1  -40    8   11 o   39.481   2.7770   17.919   1.3632   15.335   3.5297   19.544   2.2211   35.873   4.9198   43.090   2.5772 -7.216930 5.553937 
1 1 1  -40    8   12 o   13.768   3.4476   2.1663   0.8497   2.7249   1.7418   1.6343   1.6589   14.983   4.9756   12.553   4.7736 2.429462 6.895188 
1 1 1  -40    8   13 o   17.036   3.6945   3.5375   0.9977   5.4344   2.2825   2.0644   1.7725   20.556   5.4589   13.516   4.9799 7.039327 7.389078 
1 1 1  -40    8   14 o   18.272   3.4233   4.1303   0.9045   4.9306   1.8924   3.3976   1.7326   20.023   4.7839   16.520   4.8981 3.503340 6.846692 
1 1 1  -40    8   15 o   40.287   2.3086   17.727   1.3112   15.904   2.4791   19.774   2.7832   38.108   3.2527   42.466   3.2770 -4.357502 4.617251 
1 1 1  -40    9    1 o   14.863   4.4970   1.9860   1.6840   1.6159   3.3270   2.3654   3.4099   14.422   6.2492   15.304   6.4684 -0.8823652 8.994054 
1 1 1  -40    9    2 o   38.920   3.1970   17.546   1.7512   18.420   3.4068   16.623   3.6035   40.244   4.2328   37.596   4.7924 2.648052 6.393991 
1 1 1  -40    9    3 o   17.776   4.6171   4.2114   1.5491   3.3085   3.1979   5.0596   3.0044   16.411   6.5244   19.140   6.5346 -2.728842 9.234119 
1 1 1  -40    9    4 o   13.992   4.2011   0.8434   1.4859   4.2148   3.4806  -1.6681   2.5928   17.695   6.8669   10.290   4.8416 7.404602 8.402164 
1 1 1  -40    9    5 o   16.234   4.2027   2.6501   1.5075   5.0319   2.4730  -1.0691   3.8615   19.596   5.8603   12.872   6.0256 6.723610 8.405408 
1 1 1  -40    9    6 o   13.900   4.1826   0.6762   1.5393   3.9690   3.3208  -2.1688   2.8692   17.320   6.7104   10.479   4.9948 6.840787 8.365263 
1 1 1  -40    9    7 o   14.797   4.3799   2.0113   1.5667   3.1703   3.1150   0.8387   3.1519   16.149   6.4331   13.446   5.9454 2.702189 8.759742 
1 1 1  -40    9    8 o   49.466   3.0068   27.970   2.0831   26.972   4.4298   28.855   3.9322   48.104   4.6044   50.829   3.8680 -2.724918 6.013526 
1 1 1  -40    9    9 f   14.243   4.0353   1.9169   1.3012   2.9829   2.2641   0.4762   3.0597   15.559   5.6383   12.927   5.7745 2.632319 8.070662 
1 1 1  -40    9   10 o   14.108   3.8262   1.9082   0.9437   4.3530   2.8785   0.7158   1.4039   17.883   6.3695   10.333   4.2414 7.549664 7.652486 
1 1 1  -40    9   11 o   13.969   3.7423   1.2259   1.1984  -3.7263   4.2363   3.1795   1.6712   11.815   5.7289   16.123   4.8167 -4.308229 7.484682 
1 1 1  -40    9   12 o   20.530   4.5839   5.6601   1.3462   6.8905   4.4544   5.1272   1.9292   20.548   7.8197   20.513   4.7854 0.3442955E-01 9.167805 
1 1 1  -40    9   13 o   9.5524   3.0856  -0.6782   0.8995   0.5130   2.1012  -1.5698   1.5729   11.375   4.9482   7.7302   3.6878 3.644424 6.171232 
1 1 1  -40    9   14 o   19.153   4.0298   4.9020   1.1685   4.9152   2.5252   4.8906   2.1750   18.928   5.9754   19.377   5.4086 -0.4492626 8.059649 
1 1 1  -40   10    1 o   35.120   3.4844   14.721   1.7141   16.792   3.4437   12.669   3.4130   38.026   4.5281   32.215   5.2971 5.810276 6.968776 
1 1 1  -40   10    2 o   11.164   3.7834  -2.5762   1.6852  -3.1580   3.0935  -1.8801   3.7018   10.261   4.9592   12.067   5.7151 -1.805515 7.566769 
1 1 1  -40   10    3 o   12.064   3.8526  -0.3513   1.4260  -1.9200   2.7371   1.3548   2.9768   10.371   4.9132   13.757   5.9356 -3.385932 7.705263 
1 1 1  -40   10    4 o   16.368   4.2909   3.2792   1.3874   4.3039   2.4453   1.9354   3.2072   18.083   5.8953   14.652   6.2363 3.431846 8.581717 
1 1 1  -40   10    5 o   12.513   4.0557  -0.3365   1.6233   0.0922   3.0351  -0.8294   3.4898   12.552   5.6728   12.474   5.7978 0.7727146E-01 8.111414 
1 1 1  -40   10    6 f   20.183   4.7823   5.8336   1.6218   5.3637   3.4867   6.2423   3.0321   19.236   6.9944   21.129   6.5239 -1.892876 9.564675 
1 1 1  -40   10    7 o   35.276   3.9313   15.528   1.8838   12.580   3.6895   18.604   3.8492   30.933   6.1823   39.619   4.8578 -8.686075 7.862511 
1 1 1  -40   10    8 o   18.031   4.5899   4.3520   1.4780   3.0689   2.6143   6.0211   3.4007   15.777   5.9946   20.286   6.9523 -4.508255 9.179833 
1 1 1  -40   10    9 o   18.756   3.9626   4.0171   1.0610   8.1070   3.1242   1.9139   1.6067   24.399   6.3442   13.113   4.7499 11.28552 7.925266 
1 1 1  -40   10   10 o   23.955   4.0641   8.0820   1.3871   4.5957   4.2025   9.7997   2.0705   17.998   7.3546   29.913   3.4609 -11.91580 8.128242 
1 1 1  -40   10   11 o   36.236   3.7641   15.314   1.5156   18.540   4.8445   13.845   2.2057   36.597   6.8719   35.875   3.0741 0.7221489 7.528134 
1 1 1  -40   10   12 o   11.935   3.9267  -0.8457   1.5148  -3.0566   4.5158   0.2703   2.2794   12.451   6.0130   11.420   5.0518 1.030959 7.853482 
1 1 1  -40   10   13 o   14.939   3.7214   2.6955   1.0192   3.5021   1.8924   1.7541   2.2088   16.609   5.1592   13.269   5.3647 3.339993 7.442885 
1 1 1  -40   10   14 o   15.175   3.9836   2.8991   1.1429   2.6266   2.5651   3.1181   2.0613   14.774   5.8528   15.576   5.4055 -0.8019114 7.967103 
1 1 1  -40   11    1 o   15.480   4.0703   2.6353   1.3048   0.5960   2.7433   4.4851   2.4883   12.595   5.5608   18.365   5.9453 -5.769616 8.140599 
1 1 1  -40   11    2 o   16.752   4.6784   3.5624   1.6416   4.7094   3.4898   2.5436   3.0996   18.240   6.9273   15.263   6.2900 2.976609 9.356867 
1 1 1  -40   11    3 o   21.156   4.1180   5.8107   1.3608   3.0259   2.5068   9.1177   2.9768   15.683   5.8940   26.630   5.7525 -10.94639 8.235907 
1 1 1  -40   11    4 o   40.313   2.9843   18.543   1.6835   18.235   3.6219   18.810   3.1457   39.564   4.5773   41.063   3.8304 -1.499363 5.968533 
1 1 1  -40   11    5 o   18.257   4.7647   4.6627   1.6227   4.8292   3.3208   4.5035   3.1734   18.479   6.8155   18.035   6.6604 0.4438248 9.529492 
1 1 1  -40   11    6 o   15.888   4.4556   2.9088   1.4601   4.7309   3.4560   1.5759   2.5283   18.285   6.9085   13.491   5.6286 4.794319 8.911145 
1 1 1  -40   11    7 o   20.531   4.0873   5.5497   1.2927   3.7263   2.5313   7.4527   2.6419   16.899   5.9777   24.164   5.5760 -7.265102 8.174659 
1 1 1  -40   11    8 o   28.076   4.4746   10.589   1.7313   10.562   3.6465   10.614   3.2963   27.603   6.6699   28.550   5.9666 -0.9466248 8.949183 
1 1 1  -40   11    9 o   30.641   3.9503   11.986   1.4334   10.678   3.9537   12.730   2.2487   27.041   7.1860   34.242   3.2835 -7.201361 7.900685 
1 1 1  -40   11   10 o   32.897   4.2813   14.639   1.5615   11.689   4.6295   16.140   2.3562   27.028   8.0051   38.766   3.0390 -11.73785 8.562574 
1 1 1  -40   11   11 o   13.613   4.3714   0.6159   1.5380   3.5205   4.5773  -0.8540   2.3163   16.902   7.3272   10.324   4.7695 6.578303 8.742758 
1 1 1  -40   11   12 o   21.381   4.6053   6.3780   1.4195   7.0410   4.6049   6.0826   2.0521   20.393   7.9018   22.369   4.7324 -1.975790 9.210531 
1 1 1  -40   11   13 o   14.837   3.8140   2.7160   1.0258   2.5866   1.8432   2.8785   2.3132   14.518   5.1044   15.156   5.6685 -0.6381912 7.628071 
1 1 1  -40   12    1 o   21.037   4.5237   6.1212   1.4541   5.7846   2.6665   6.5249   3.1979   20.731   6.0553   21.342   6.7223 -0.6113605 9.047454 
1 1 1  -40   12    2 o   20.433   4.3242   5.6543   1.3874   4.1656   2.7310   7.1915   2.8201   17.607   6.2110   23.258   6.0181 -5.651028 8.648325 
1 1 1  -40   12    3 o   17.693   4.3646   4.1295   1.4163   2.7341   3.2717   5.1947   2.4975   15.597   6.4485   19.789   5.8836 -4.191446 8.729248 
1 1 1  -40   12    4 o   30.807   4.1873   12.223   1.7832   11.167   3.5912   13.265   3.5420   28.778   6.4065   32.835   5.3936 -4.057770 8.374573 
1 1 1  -40   12    5 o   18.009   4.5898   4.3986   1.5547   5.5357   2.9000   3.0843   3.3515   19.955   6.4141   16.064   6.5668 3.890366 9.179580 
1 1 1  -40   12    6 o   10.183   3.2922  -1.6745   1.1313  -4.2762   2.1504   1.2134   2.3869   7.5517   3.7476   12.814   5.4138 -5.262751 6.584351 
1 1 1  -40   12    7 o   15.209   4.7218   1.7922   1.9954   3.0566   3.8646   0.4424   4.1257   16.257   6.8794   14.162   6.4697 2.095214 9.443695 
1 1 1  -40   12    8 o   26.556   4.4588   9.5134   1.6491   9.4863   3.4191   9.5386   3.1857   26.233   6.5338   26.879   6.0691 -0.6462555 8.917653 
1 1 1  -40   12    9 o   15.090   4.3333   2.3771   1.3407   1.8524   4.4267   2.6051   1.9231   15.465   6.9259   14.716   5.2098 0.7489424 8.666604 
1 1 1  -40   12   10 o   24.971   4.4867   8.2928   1.4634   9.7782   4.1902   7.4957   2.2487   24.922   7.6641   25.021   4.6674 -0.9875298E-01 8.973462 
1 1 1  -40   12   11 o   48.104   3.5796   26.868   1.7825   30.462   6.3037   25.451   2.4852   47.057   6.6980   49.151   2.5282 -2.094227 7.159206 
1 1 1  -40   12   12 o   13.741   4.2600   1.2323   1.5295  -0.0399   4.4913   1.8893   2.3194   13.940   6.5170   13.543   5.4883 0.3975801 8.520093 
1 1 1  -40   12   13 o   10.766   3.2838   0.4557   0.9244   1.0629   1.8186  -0.1720   1.8801   11.571   4.7973   9.9617   4.4855 1.609257 6.567597 
1 1 1  -40   13    1 o   14.908   4.0806   2.3230   1.3071   4.0827   2.6112   0.5591   2.6173   17.476   6.0821   12.339   5.4417 5.137173 8.161105 
1 1 1  -40   13    2 o   24.133   4.6011   8.0795   1.6170   6.7615   3.1058   9.5109   3.3731   21.895   6.5714   26.370   6.4419 -4.474998 9.202259 
1 1 1  -40   13    3 o   24.706   4.6365   8.6386   1.7043   6.6079   3.5574   10.506   3.2717   21.018   7.1106   28.393   5.9521 -7.375465 9.273003 
1 1 1  -40   13    4 o   25.393   4.3049   8.7165   1.5581   10.644   3.0167   6.6570   3.2225   29.252   5.3558   21.533   6.7413 7.718801 8.609854 
1 1 1  -40   13    5 o   45.803   2.6232   23.170   1.6917   20.601   3.1580   26.133   3.6434   43.142   3.6600   48.463   3.7589 -5.321190 5.246428 
1 1 1  -40   13    6 o   21.614   4.3891   5.9752   1.5766   11.680   3.7355   1.8094   2.7279   29.238   6.5516   13.990   5.8424 15.24753 8.778275 
1 1 1  -40   13    7 o   52.047   2.7311   30.340   2.0021   30.032   4.1902   30.622   3.8339   51.488   4.0691   52.605   3.6440 -1.117649 5.462265 
1 1 1  -40   13    8 o   26.086   4.6055   9.6139   1.7003   8.4541   4.5220   10.313   2.7249   22.487   7.9861   29.684   4.5898 -7.197004 9.211066 
1 1 1  -40   13    9 o   13.112   4.1025   0.8192   1.3878  -0.1751   4.2609   1.2995   2.0582   13.786   6.4071   12.438   5.1256 1.347585 8.205027 
1 1 1  -40   13   10 o   25.953   4.5639   8.4095   1.4888   14.620   4.5803   5.4190   2.2057   31.325   7.4165   20.581   5.3208 10.74374 9.127733 
1 1 1  -40   13   11 o   14.429   4.4907   1.5996   1.5209   4.7985   4.5220  -0.0215   2.2917   17.825   7.4873   11.032   4.9606 6.793539 8.981468 
1 1 1  -40   13   12 o   12.117   3.7950   0.5680   1.0529   3.0290   3.3331  -0.5683   1.5391   15.597   6.4823   8.6365   3.9481 6.960662 7.589920 
1 1 1  -40   14    1 o   35.426   3.3579   14.891   1.6609   17.913   3.4345   12.061   3.2164   39.345   4.3646   31.507   5.1042 7.837423 6.715829 
1 1 1  -40   14    2 o   14.689   4.4348   1.8711   1.6560   3.2932   3.4099   0.5284   3.2195   16.257   6.6311   13.120   5.8904 3.137077 8.869517 
1 1 1  -40   14    3 o   21.646   3.8444   6.1191   1.2203   4.3162   2.5713   7.7476   2.3224   17.913   6.0453   25.380   4.7511 -7.467894 7.688826 
1 1 1  -40   14    4 o   27.048   4.0960   9.4060   1.5048   8.5371   2.7310   10.472   3.3515   26.018   5.4262   28.079   6.1372 -2.060955 8.191978 
1 1 1  -40   14    5 o   18.969   4.6651   5.0080   1.5106   6.5464   3.4898   3.8339   2.6634   20.934   7.0427   17.004   6.1200 3.929972 9.330272 
1 1 1  -40   14    6 o   31.015   4.0852   12.306   1.7517   12.887   3.4714   11.714   3.5359   32.303   5.3730   29.726   6.1552 2.577049 8.170407 
1 1 1  -40   14    7 f   38.449   3.8370   18.494   1.9508   16.119   4.2578   20.503   3.6004   34.658   6.3818   42.241   4.2618 -7.582729 7.673953 
1 1 1  -40   14    8 o   14.827   4.3814   2.2595   1.3430   2.7371   4.4360   2.0521   1.9261   16.088   7.0911   13.565   5.1480 2.523314 8.762794 
1 1 1  -40   14    9 o   20.566   4.4076   5.8906   1.3821   5.8214   3.5328   5.9351   2.2702   19.565   7.0477   21.566   5.2951 -2.001110 8.815214 
1 1 1  -40   14   10 o   19.292   3.8837   4.9503   1.3834   0.9308   3.5267   7.5448   2.2764   13.681   6.1526   24.903   4.7411 -11.22259 7.767369 
1 1 1  -40   14   11 o   39.848   2.5789   18.285   1.1978   15.812   3.4099   19.624   1.8463   36.283   4.6991   43.414   2.1263 -7.131428 5.157796 
1 1 1  -40   15    1 o   10.201   3.5966  -4.9691   1.6418  -7.1854   2.6757  -1.4500   4.2486   7.5305   3.7980   12.872   6.1087 -5.341005 7.193140 
1 1 1  -40   15    2 o   40.419   2.8889   18.562   1.6431   16.976   3.0536   20.410   3.5574   38.731   3.9420   42.108   4.2242 -3.376057 5.777768 
1 1 1  -40   15    3 o   16.996   4.3772   3.8075   1.3316   2.8938   2.3009   5.0627   3.1611   15.277   5.6655   18.715   6.6740 -3.437881 8.754451 
1 1 1  -40   15    4 o   13.261   4.0614   1.1782   1.4124   0.7311   2.9184   1.5974   2.7371   12.884   5.7059   13.638   5.7813 -0.7534475 8.122828 
1 1 1  -40   15    5 o   48.588   2.5597   26.083   1.7499   28.517   3.7908   23.995   3.2502   50.504   3.7530   46.672   3.4820 3.832733 5.119462 
1 1 1  -40   15    6 o   21.743   4.7025   6.7317   1.7602   10.952   3.7417   2.9829   3.3239   27.729   6.7915   15.756   6.5061 11.97290 9.405043 
1 1 1  -40   15    7 o   30.091   4.5253   12.427   1.8725   14.497   3.8154   10.432   3.6772   33.236   5.9556   26.946   6.8150 6.289688 9.050605 
1 1 1  -40   15    8 o   25.113   3.4362   7.8770   1.0646   6.7492   2.8262   8.5586   1.7080   22.077   6.1664   28.150   3.0338 -6.072943 6.872345 
1 1 1  -40   15    9 o   21.609   4.0582   6.4198   1.2747   5.3207   3.3085   7.1086   2.0736   18.800   6.8156   24.417   4.4074 -5.616920 8.116493 
1 1 1  -40   16    1 o   13.511   4.2210   1.1738   1.5389   1.5944   2.4545   0.4669   4.1257   13.187   5.5266   13.834   6.3814 -0.6470261 8.441902 
1 1 1  -40   16    2 o   12.393   4.0201   0.0986   1.4744   0.4147   2.2641  -0.4915   4.2271   11.454   5.0549   13.333   6.2525 -1.879142 8.040243 
1 1 1  -40   16    3 o   23.847   4.6730   8.0998   1.6228   10.319   3.6557   6.3283   2.9184   26.644   6.8289   21.051   6.3806 5.592892 9.345941 
1 1 1  -40   16    4 o   11.560   3.7610  -0.5043   1.4234   0.0829   2.6388  -1.1919   3.0904   11.734   5.2971   11.386   5.3405 0.3484077 7.521992 
1 1 1  -40   16    5 o   26.144   4.3790   9.4361   1.6431   13.059   3.4929   6.2177   3.1027   31.719   5.7145   20.568   6.6369 11.15062 8.758086 
1 1 1  -40   16    6 o   33.817   4.0539   14.876   1.8551   12.730   3.8339   16.887   3.5942   30.186   6.5350   37.448   4.7990 -7.262135 8.107761 
1 1 1  -40   16    7 o   24.550   4.7650   9.2178   1.8550   6.2054   4.0858   11.723   3.3976   19.408   7.4591   29.691   5.9315 -10.28236 9.530004 
1 1 1  -40   16    8 o   40.181   2.9773   18.381   1.4918   20.100   4.1810   17.427   2.3194   40.118   5.2108   40.243   2.8817 -0.1245461 5.954570 
1 1 1  -39    0    1 o   36.631   4.4086   14.752   3.1519   14.752   3.1519   14.752   3.1519   36.631   4.4086   36.631   4.4086 0.000000 0.000000 
1 1 1  -39    0    2 o   7.6044   5.2920  -1.6374   2.7402  -1.6374   2.7402  -1.6374   2.7402   7.6044   5.2920   7.6044   5.2920 0.000000 0.000000 
1 1 1  -39    0    3 o   12.116   7.2148   2.3224   3.0044   2.3224   3.0044   2.3224   3.0044   12.116   7.2148   12.116   7.2148 0.000000 0.000000 
1 1 1  -39    0    4 o   12.553   6.9080   2.6726   2.4668   2.6726   2.4668   2.6726   2.4668   12.553   6.9080   12.553   6.9080 0.000000 0.000000 
1 1 1  -39    0    5 o   7.0308   4.8364  -0.9247   2.1074  -0.9247   2.1074  -0.9247   2.1074   7.0308   4.8364   7.0308   4.8364 0.000000 0.000000 
1 1 1  -39    0    6 o   26.771   7.2932   9.4433   3.3700   9.4433   3.3700   9.4433   3.3700   26.771   7.2932   26.771   7.2932 0.000000 0.000000 
1 1 1  -39    0    7 o   18.719   7.6467   5.4989   2.8047   5.4989   2.8047   5.4989   2.8047   18.719   7.6467   18.719   7.6467 0.000000 0.000000 
1 1 1  -39    0    8 o   5.9321   4.3046  -3.9352   2.5252  -3.9352   2.5252  -3.9352   2.5252   5.9321   4.3046   5.9321   4.3046 0.000000 0.000000 
1 1 1  -39    0    9 o   41.200   4.0769   18.321   3.2993   18.321   3.2993   18.321   3.2993   41.200   4.0769   41.200   4.0769 0.000000 0.000000 
1 1 1  -39    0   10 o   11.001   6.0486   1.9907   1.8893   1.9907   1.8893   1.9907   1.8893   11.001   6.0486   11.001   6.0486 0.000000 0.000000 
1 1 1  -39    0   11 o   17.164   8.0273   5.1149   3.0566   5.1149   3.0566   5.1149   3.0566   17.164   8.0273   17.164   8.0273 0.000000 0.000000 
1 1 1  -39    0   12 o   6.3978   4.4697  -1.3548   1.9937  -1.3548   1.9937  -1.3548   1.9937   6.3978   4.4697   6.3978   4.4697 0.000000 0.000000 
1 1 1  -39    0   13 o   9.1228   5.8723   0.6728   2.3808   0.6728   2.3808   0.6728   2.3808   9.1228   5.8723   9.1228   5.8723 0.000000 0.000000 
1 1 1  -39    0   14 o   9.4571   5.9767   0.9247   2.3562   0.9247   2.3562   0.9247   2.3562   9.4571   5.9767   9.4571   5.9767 0.000000 0.000000 
1 1 1  -39    0   15 o   62.555   2.7294   40.372   3.4007   40.372   3.4007   40.372   3.4007   62.555   2.7294   62.555   2.7294 0.000000 0.000000 
1 1 1  -39    0   16 o   18.452   7.2585   5.3146   2.5590   5.3146   2.5590   5.3146   2.5590   18.452   7.2585   18.452   7.2585 0.000000 0.000000 
1 1 1  -39    0   17 o   24.615   6.0367   7.7015   2.5713   7.7015   2.5713   7.7015   2.5713   24.615   6.0367   24.615   6.0367 0.000000 0.000000 
1 1 1  -39    0   18 o   7.1884   4.5882   0.3871   1.4193   0.3871   1.4193   0.3871   1.4193   7.1884   4.5882   7.1884   4.5882 0.000000 0.000000 
1 1 1  -39    0   19 o   11.321   5.9975   2.2057   1.8033   2.2057   1.8033   2.2057   1.8033   11.321   5.9975   11.321   5.9975 0.000000 0.000000 
1 1 1  -39    1    1 o   32.273   3.2907   11.638   1.4326   12.767   3.5359   10.869   2.4084   32.951   5.3654   31.595   3.8114 1.355343 6.581338 
1 1 1  -39    1    2 o   11.632   3.5481  -1.6539   1.1231  -4.8230   1.8493   3.2471   2.8600   6.5642   3.2821   16.699   6.2917 -10.13505 7.096292 
1 1 1  -39    1    3 o   50.116   2.3923   26.470   1.6055   29.033   4.0489   24.785   2.6604   51.534   3.9284   48.699   2.7314 2.834919 4.784642 
1 1 1  -39    1    4 o   17.498   4.3868   3.3898   1.3985   1.2534   2.4392   6.2607   3.2778   13.324   5.5418   21.672   6.8017 -8.347839 8.773558 
1 1 1  -39    1    5 o   14.687   4.0153   1.0340   1.3326  -2.0582   2.3501   5.0842   3.0781   9.6169   4.5543   19.757   6.6143 -10.14015 8.030607 
1 1 1  -39    1    6 o   22.815   3.0309   5.3213   1.1969  -0.9032   2.0552   14.002   2.8662   9.9115   4.5440   35.718   4.0122 -25.80642 6.061843 
1 1 1  -39    1    7 o   18.954   4.7025   4.5367   1.6088   6.1440   3.2471   2.9583   3.1887   21.463   6.7759   16.446   6.5222 5.017191 9.404956 
1 1 1  -39    1    8 o   22.481   4.2008   6.2431   1.3723   4.1011   2.4453   8.9825   3.1273   18.156   5.8953   26.807   5.9859 -8.650864 8.401524 
1 1 1  -39    1    9 o   19.035   4.4154   4.5971   1.3507   4.6971   3.3085   4.5281   2.2825   18.955   6.8211   19.114   5.6086 -0.1590729 8.830812 
1 1 1  -39    1   10 o   46.056   2.8696   23.493   1.8646   24.330   3.6526   22.619   3.8093   47.087   3.8786   45.024   4.2303 2.062954 5.739185 
1 1 1  -39    1   11 f   23.932   4.3820   7.3987   1.4926   9.0808   3.2870   5.9996   2.7341   26.386   6.3055   21.477   6.0866 4.909586 8.763907 
1 1 1  -39    1   12 o   18.505   3.7501   4.2533   1.0239   4.2824   2.3132   4.2301   1.8371   18.313   5.7072   18.698   4.8662 -0.3845520 7.500160 
1 1 1  -39    1   13 o   34.805   2.1997   12.935   1.0767   12.669   2.0214   13.237   2.3040   34.553   2.9250   35.056   3.2862 -0.5028000 4.399400 
1 1 1  -39    1   14 o   11.640   3.6139   0.2852   1.1173   0.7342   2.5774  -0.0584   1.9722   12.706   5.5030   10.575   4.6859 2.130997 7.227753 
1 1 1  -39    1   15 o   18.393   4.1802   4.3565   1.2600   5.0964   2.3962   3.5359   2.6573   19.975   5.7100   16.812   6.1067 3.162903 8.360377 
1 1 1  -39    1   16 o   43.877   2.0095   20.393   1.2432   18.195   2.3654   22.828   2.6204   41.377   2.8584   46.377   2.8251 -5.000664 4.018937 
1 1 1  -39    1   17 o   17.733   3.7233   3.9763   1.0053   3.5819   2.0244   4.3653   1.9968   16.825   5.3542   18.642   5.1755 -1.816898 7.446685 
1 1 1  -39    1   18 o   21.356   4.2486   6.1126   1.3429   6.9673   2.7648   5.3053   2.6112   22.890   5.9757   19.822   6.0410 3.067986 8.497192 
1 1 1  -39    1   19 o   18.914   4.1771   4.8328   1.2962   3.3208   2.6204   6.3130   2.5651   16.031   6.0258   21.796   5.7863 -5.764759 8.354194 
1 1 1  -39    2    1 o   29.519   4.1108   10.696   1.6516   10.678   3.1949   10.715   3.4191   29.705   5.5830   29.332   6.0352 0.3735943 8.221501 
1 1 1  -39    2    2 o   44.010   2.7330   21.407   1.6564   25.169   3.1887   17.341   3.4468   48.604   3.2803   39.415   4.3724 9.188522 5.466087 
1 1 1  -39    2    3 o   15.193   3.7315   0.4643   1.3967  -5.3852   2.9368   5.7692   2.6634   9.0098   4.4497   21.376   5.9913 -12.36583 7.462932 
1 1 1  -39    2    4 f   12.727   3.9738  -0.2892   1.4552  -2.3593   2.7802   1.9845   3.0536   10.384   4.9344   15.071   6.2303 -4.687356 7.947640 
1 1 1  -39    2    5 o   17.311   4.3026   2.9969   1.4548  -0.0215   2.6358   6.7154   3.2471   12.109   5.3856   22.514   6.7117 -10.40491 8.605276 
1 1 1  -39    2    6 o   35.024   3.4123   14.338   1.5646   11.333   3.3731   16.939   2.9184   30.493   5.7415   39.555   3.6890 -9.062189 6.824504 
1 1 1  -39    2    7 o   39.217   2.9736   17.113   1.6344   18.936   3.2041   15.216   3.3362   41.673   3.8443   36.762   4.5376 4.911411 5.947143 
1 1 1  -39    2    8 o   55.573   2.1946   32.369   1.6717   35.356   3.9936   30.219   2.8754   57.349   3.4818   53.797   2.6725 3.552692 4.389202 
1 1 1  -39    2    9 o   48.376   2.7773   25.677   1.9000   25.344   3.7816   26.014   3.8185   48.052   3.9349   48.699   3.9205 -0.6465492 5.554634 
1 1 1  -39    2   10 o   41.546   3.1105   19.393   1.8156   16.312   3.4591   22.797   3.8216   37.902   4.5632   45.190   4.2284 -7.287838 6.221056 
1 1 1  -39    2   11 o   43.710   3.7519   23.577   1.5371   19.685   5.2593   25.184   2.1719   38.046   7.1742   49.373   2.1995 -11.32721 7.503778 
1 1 1  -39    2   12 o   44.083   2.0126   20.466   1.2452   19.169   2.2886   22.014   2.7310   42.696   2.6802   45.471   3.0030 -2.774609 4.025105 
1 1 1  -39    2   13 o   62.635   1.7675   41.045   1.5612   38.185   3.1519   43.853   3.0935   60.347   2.6115   64.923   2.3824 -4.576252 3.534922 
1 1 1  -39    2   14 o   18.967   3.9607   4.5327   1.1732   5.6863   2.3101   3.3423   2.3839   21.434   5.3901   16.501   5.8046 4.933565 7.921320 
1 1 1  -39    2   15 o   28.944   2.7200   9.2819   1.1042   8.7798   2.3194   9.7382   2.1074   27.973   4.1458   29.916   3.5222 -1.943481 5.439942 
1 1 1  -39    2   16 o   10.400   3.2320  -0.3180   0.9575  -1.7818   1.8094   1.3271   2.0337   8.2763   3.9500   12.524   5.1168 -4.247898 6.464046 
1 1 1  -39    2   17 o   33.454   2.7344   12.612   1.2670   11.164   2.7003   13.892   2.3869   31.180   4.3301   35.728   3.3404 -4.548172 5.468869 
1 1 1  -39    2   18 o   18.773   3.8324   4.5240   1.0739   4.6111   2.1012   4.4329   2.1965   19.030   5.3175   18.516   5.5201 0.5143490 7.664701 
1 1 1  -39    2   19 o   26.134   3.2606   7.9987   1.1497   9.3450   2.7156   7.0103   1.9937   27.438   5.1387   24.829   4.0150 2.609735 6.521183 
1 1 1  -39    3    1 o   26.086   4.0050   8.4025   1.4502   9.6061   2.6665   6.9673   3.1795   29.176   4.5697   22.997   6.5786 6.178825 8.010015 
1 1 1  -39    3    2 o   16.963   4.5232   3.1475   1.5644   5.0811   3.1334   1.2196   3.1242   19.702   6.6735   14.224   6.1077 5.478383 9.046494 
1 1 1  -39    3    3 o   65.057   2.2513   44.968   2.0651   45.988   3.9967   43.877   4.2731   66.001   3.0277   64.112   3.3326 1.888969 4.502572 
1 1 1  -39    3    4 o   18.642   4.3077   4.3521   1.3237   3.7171   3.0413   4.8415   2.3439   17.500   6.5087   19.785   5.6448 -2.285583 8.615471 
1 1 1  -39    3    5 o   41.431   2.9707   19.144   1.7124   15.842   3.4652   22.370   3.3853   37.442   4.6274   45.421   3.7267 -7.978336 5.941463 
1 1 1  -39    3    6 o   35.286   3.4902   14.300   1.7403   14.303   3.4099   14.297   3.5543   35.399   4.8164   35.173   5.0526 0.2258682 6.980397 
1 1 1  -39    3    7 o   49.643   2.3468   26.266   1.6450   24.637   3.1519   28.044   3.4406   48.075   3.2781   51.212   3.3592 -3.136902 4.693630 
1 1 1  -39    3    8 o   19.597   4.1514   4.8382   1.2484   5.2316   2.3593   4.3960   2.6511   20.562   5.5907   18.631   6.1384 1.931503 8.302773 
1 1 1  -39    3    9 o   15.984   4.4667   2.6758   1.5221   1.5544   3.0198   3.8154   3.0689   14.413   6.0893   17.556   6.5365 -3.142383 8.933388 
1 1 1  -39    3   10 o   16.665   4.6127   3.1415   1.6183   4.2916   3.1734   1.9446   3.3024   18.217   6.6679   15.113   6.3756 3.103380 9.225492 
1 1 1  -39    3   11 o   20.141   4.3527   5.1693   1.2871   6.4451   3.3454   4.3715   2.0920   21.507   6.8868   18.776   5.3251 2.730465 8.705450 
1 1 1  -39    3   12 o   51.312   1.8645   27.593   1.3467   28.683   2.8815   26.637   2.5283   52.141   2.7632   50.483   2.5041 1.658081 3.729013 
1 1 1  -39    3   13 o   18.145   3.6099   4.1072   1.0374   2.3654   2.5651   5.2900   1.7418   14.856   5.8630   21.435   4.2132 -6.578606 7.219865 
1 1 1  -39    3   14 o   25.595   2.6528   7.1576   0.9571   6.6632   1.8033   7.7169   2.0398   24.717   3.6478   26.473   3.8526 -1.755903 5.305623 
1 1 1  -39    3   15 o   9.7041   3.1496  -0.9012   0.9824  -1.7142   1.8309   0.0399   2.1197   8.4325   4.0059   10.976   4.8614 -2.543190 6.299234 
1 1 1  -39    3   16 o   19.903   3.8048   5.0220   1.1317   3.4468   2.1750   6.7307   2.3593   16.500   5.5599   23.307   5.1955 -6.807497 7.609615 
1 1 1  -39    3   17 o   18.170   3.8807   4.1310   1.0504   3.2225   1.7879   5.4251   2.5467   16.146   5.0146   20.194   5.9239 -4.047508 7.761393 
1 1 1  -39    3   18 o   31.130   2.5255   10.648   1.1021   12.896   2.3562   8.6722   2.0705   34.317   3.4330   27.943   3.7050 6.374880 5.050949 
1 1 1  -39    3   19 o   9.8265   3.0517  -0.0561   0.8056   1.0875   1.8739  -0.9185   1.4131   11.776   4.8753   7.8764   3.6718 3.900061 6.103331 
1 1 1  -39    4    1 o   50.608   2.4597   27.712   1.7384   24.315   3.5942   30.895   3.3669   47.236   3.8045   53.980   3.1187 -6.743462 4.919403 
1 1 1  -39    4    2 o   13.776   3.6783   0.7397   1.0870  -1.9323   1.8125   4.7432   2.7156   8.2677   3.9476   19.284   6.2078 -11.01606 7.356678 
1 1 1  -39    4    3 o   20.373   4.6469   5.3658   1.5634   7.2008   3.2778   3.6925   2.9891   23.314   6.6828   17.432   6.4587 5.882650 9.293791 
1 1 1  -39    4    4 f   22.628   3.4526   6.1000   1.0855   7.3574   2.0060   4.6172   2.3654   25.969   3.8624   19.288   5.7241 6.680664 6.905263 
1 1 1  -39    4    5 o   16.883   4.6280   3.2892   1.5795   3.0874   3.1212   3.4959   3.1979   16.574   6.4882   17.191   6.6014 -0.6170120 9.256074 
1 1 1  -39    4    6 o   43.512   2.9255   20.890   1.7655   27.058   3.7816   15.489   3.3116   49.865   3.7919   37.158   4.4561 12.70684 5.851066 
1 1 1  -39    4    7 o   37.560   2.6584   15.300   1.4035   17.987   2.9706   12.893   2.6604   40.770   3.6431   34.349   3.8725 6.420727 5.316819 
1 1 1  -39    4    8 o   50.922   2.5555   28.003   1.8323   32.124   3.8431   24.247   3.5021   54.596   3.5195   47.248   3.7061 7.348259 5.110969 
1 1 1  -39    4    9 o   48.173   2.5950   25.462   1.7267   22.315   3.7079   28.204   3.2317   44.841   4.1345   51.504   3.1374 -6.663147 5.190085 
1 1 1  -39    4   10 o   26.130   4.0474   8.5143   1.4542   8.3128   2.9583   8.7091   2.8600   25.665   5.8857   26.596   5.5574 -0.9313145 8.094843 
1 1 1  -39    4   11 o   31.666   3.9355   10.978   1.2506   15.919   4.8138   9.2436   1.6896   33.763   7.3341   29.568   2.8572 4.195528 7.870994 
1 1 1  -39    4   12 o   53.140   2.0869   30.464   1.5205   25.685   3.2870   34.578   2.8293   48.718   3.3735   57.562   2.4576 -8.843525 4.173817 
1 1 1  -39    4   13 o   34.200   2.4899   12.514   1.1745   8.7921   2.0859   17.311   2.6880   28.340   3.6801   40.060   3.3550 -11.71972 4.979853 
1 1 1  -39    4   14 o   28.718   2.9938   9.4300   1.1397   6.4297   2.1995   12.657   2.3654   23.229   4.8885   34.207   3.4575 -10.97837 5.987653 
1 1 1  -39    4   15 o   16.955   4.1328   3.6316   1.1932   3.8308   2.6757   3.4714   2.1535   17.242   6.1411   16.668   5.5324 0.5742645 8.265635 
1 1 1  -39    4   16 o   9.6566   3.1351  -1.0642   1.0120   0.2365   1.9630  -2.4484   2.0890   10.812   4.7424   8.5013   4.1018 2.310497 6.270207 
1 1 1  -39    4   17 o   18.361   3.9590   4.1842   1.1258   6.5434   2.7034   2.5006   1.9292   22.196   5.9620   14.527   5.2105 7.668867 7.918052 
1 1 1  -39    4   18 o   13.642   3.6063   2.0052   0.9406   3.0136   2.0982   1.1858   1.7050   15.547   5.4480   11.738   4.7267 3.808449 7.212630 
1 1 1  -39    4   19 o   24.956   3.5939   7.7255   1.2179   7.1578   2.2641   8.3866   2.6358   24.159   4.8566   25.753   5.2989 -1.594824 7.187838 
1 1 1  -39    5    1 o   36.436   2.8816   14.521   1.4653   13.124   2.6204   16.294   3.3239   34.710   3.7747   38.162   4.3550 -3.451561 5.763225 
1 1 1  -39    5    2 o   22.591   3.9079   6.4063   1.4510   2.3255   3.1365   9.9195   2.7003   15.535   6.3520   29.647   4.5540 -14.11210 7.815799 
1 1 1  -39    5    3 o   37.060   3.1386   15.589   1.5979   19.028   3.1488   12.045   3.2440   41.834   3.7635   32.287   5.0238 9.547203 6.277115 
1 1 1  -39    5    4 o   29.454   3.9598   10.542   1.5994   7.9657   3.1549   13.191   3.2440   24.887   6.3235   34.020   4.7679 -9.132307 7.919518 
1 1 1  -39    5    5 f   41.283   3.0092   18.953   1.7495   16.709   3.4253   21.295   3.5758   38.604   4.4364   43.962   4.0669 -5.358456 6.018441 
1 1 1  -39    5    6 o   31.811   3.7052   12.079   1.5741   15.732   3.1918   8.5248   3.1058   37.624   4.2417   25.998   6.0762 11.62567 7.410314 
1 1 1  -39    5    7 o   35.265   2.6952   13.934   1.2617   10.952   2.8355   16.325   2.2733   31.138   4.5531   39.392   2.8855 -8.254166 5.390407 
1 1 1  -39    5    8 o   12.126   3.7967  -0.3116   1.2527  -2.0367   2.1197   2.1811   3.0628   9.0163   4.2960   15.237   6.2612 -6.220364 7.593306 
1 1 1  -39    5    9 o   24.358   4.1451   7.6136   1.5087   4.9244   3.1857   10.033   2.8662   19.234   6.7156   29.481   4.8610 -10.24688 8.290251 
1 1 1  -39    5   10 o   16.020   4.7132   2.4830   1.7947   1.0906   3.5604   3.8984   3.6188   14.433   6.3584   17.606   6.9590 -3.173167 9.426432 
1 1 1  -39    5   11 o   41.731   2.9776   17.464   1.5076   28.477   4.9613   12.657   2.1658   49.082   5.0541   34.381   3.1496 14.70059 5.955182 
1 1 1  -39    5   12 o   26.338   2.8893   7.6651   1.0619   6.5065   1.8862   9.1576   2.4299   24.222   3.8935   28.455   4.2699 -4.232269 5.778533 
1 1 1  -39    5   13 o   15.962   4.0455   3.0226   1.1754   2.3931   2.7187   3.5021   2.0705   15.065   6.0073   16.858   5.4199 -1.793198 8.090936 
1 1 1  -39    5   14 o   37.428   2.5860   15.301   1.3666   15.256   2.8170   15.345   2.6542   37.266   3.7796   37.590   3.5304 -0.3241386 5.171984 
1 1 1  -39    5   15 o   15.886   3.7294   3.0840   0.9799   3.5635   2.0429   2.6419   1.8831   16.875   5.3794   14.896   5.1669 1.978601 7.458845 
1 1 1  -39    5   16 o   42.154   2.2003   19.244   1.2925   17.360   2.7341   20.933   2.4515   39.864   3.4292   44.444   2.7579 -4.579147 4.400665 
1 1 1  -39    5   17 o   19.792   3.3151   4.7619   0.9274   6.0058   1.8924   3.5666   1.8186   22.633   4.3350   16.951   5.0167 5.682484 6.630209 
1 1 1  -39    5   18 o   16.164   4.1337   3.2482   1.2447   4.6479   2.6235   1.9845   2.3685   18.479   6.1063   13.849   5.5733 4.630800 8.267363 
1 1 1  -39    5   19 o   17.623   4.2008   4.0823   1.3208   6.3560   2.7955   2.0459   2.5037   21.329   6.1905   13.917   5.6802 7.411766 8.401616 
1 1 1  -39    6    1 o   14.467   4.3405   1.5091   1.5480   1.0783   3.2471   1.9016   2.9583   14.162   6.1558   14.772   6.1211 -0.6099558 8.681085 
1 1 1  -39    6    2 o   16.041   4.0007   3.0151   1.1403   3.5359   2.2548   2.4822   2.3071   17.034   5.6611   15.047   5.6545 1.986161 8.001313 
1 1 1  -39    6    3 f   49.800   2.6339   26.912   1.8527   25.577   3.5666   28.355   3.8554   48.574   3.6713   51.027   3.7778 -2.452747 5.267838 
1 1 1  -39    6    4 o   18.247   4.0969   3.7148   1.4358   6.9427   2.7371   0.1536   3.0198   23.569   5.8312   12.926   5.7563 10.64295 8.193759 
1 1 1  -39    6    5 o   17.773   4.4158   3.5751   1.5128   0.9585   2.9522   6.3252   3.1027   13.665   5.9036   21.882   6.5684 -8.216666 8.831510 
1 1 1  -39    6    6 o   21.660   4.5411   6.1362   1.5286   7.7414   3.1119   4.5865   3.0044   24.485   6.3154   18.836   6.5270 5.648615 9.082176 
1 1 1  -39    6    7 o   36.305   2.7841   14.312   1.4123   17.894   3.1611   11.419   2.5528   40.385   3.9137   32.226   3.9609 8.159275 5.568259 
1 1 1  -39    6    8 f   16.845   4.5618   3.2343   1.5695   4.7585   3.1857   1.7541   3.0935   18.988   6.7071   14.702   6.1849 4.285723 9.123518 
1 1 1  -39    6    9 o   11.886   3.7973  -0.3831   1.3311   0.9738   3.0290  -1.4469   2.3747   13.676   5.9451   10.096   4.7258 3.580475 7.594524 
1 1 1  -39    6   10 o   51.105   2.8911   28.762   2.0598   34.237   4.7339   24.545   3.6465   55.068   4.2983   47.142   3.8675 7.925838 5.782121 
1 1 1  -39    6   11 o   9.9709   3.4178  -2.9386   1.3294  -1.1274   3.3116  -4.1533   2.2211   12.097   5.6323   7.8446   3.8732 4.252582 6.835506 
1 1 1  -39    6   12 o   39.535   1.9756   16.497   1.1044   16.205   2.2149   16.788   2.2026   39.160   2.8280   39.910   2.7595 -0.7503586 3.951276 
1 1 1  -39    6   13 o   7.6743   2.6188  -1.6299   0.7388  -1.7940   2.0306  -1.5360   1.1612   8.9401   4.2336   6.4084   3.0837 2.531743 5.237574 
1 1 1  -39    6   14 o   17.850   3.6366   3.8970   0.9718   3.2594   1.8586   4.5957   2.0367   16.369   5.1186   19.331   5.1671 -2.961990 7.273182 
1 1 1  -39    6   15 o   48.619   2.0376   25.174   1.3537   24.782   3.1488   25.470   2.3747   47.846   3.2906   49.391   2.4039 -1.545799 4.075130 
1 1 1  -39    6   16 o   14.127   3.7524   2.1228   1.0066   1.0813   1.7357   3.5604   2.3962   11.630   4.7352   16.625   5.8224 -4.995169 7.504804 
1 1 1  -39    6   17 o   22.643   3.2265   6.0911   1.0038   6.5311   1.8708   5.5818   2.1658   24.152   3.8731   21.133   5.1615 3.018972 6.453007 
1 1 1  -39    6   18 o   9.8732   3.2210  -0.7934   1.0430  -1.1428   2.3009  -0.5038   1.9077   10.007   4.6730   9.7390   4.4342 0.2684832 6.441980 
1 1 1  -39    6   19 o   54.047   2.0768   31.598   1.5736   27.101   3.1427   36.108   3.1519   49.886   3.1498   58.207   2.7075 -8.320679 4.153522 
1 1 1  -39    7    1 o   15.135   3.9100   1.8314   1.2669   5.0043   2.6542  -1.0660   2.4238   19.697   6.1084   10.574   4.8826 9.123305 7.819979 
1 1 1  -39    7    2 o   23.036   4.6701   7.0657   1.6004   7.2499   3.2256   6.8843   3.1764   23.335   6.6105   22.738   6.5986 0.5971203 9.340255 
1 1 1  -39    7    3 o   14.186   4.1074   1.6218   1.3399   2.3992   2.3931   0.6328   3.0443   14.946   5.7189   13.426   5.8973 1.520533 8.214847 
1 1 1  -39    7    4 o   21.463   4.5264   6.0760   1.5216   7.1547   2.8447   4.8353   3.2717   23.773   5.9832   19.153   6.7938 4.619385 9.052866 
1 1 1  -39    7    5 o   28.881   4.2381   10.452   1.6750   9.3788   3.3423   11.529   3.3577   27.042   6.2924   30.719   5.6789 -3.676697 8.476111 
1 1 1  -39    7    6 o   43.105   2.7145   20.514   1.6233   24.339   3.2102   16.601   3.2840   47.637   3.3695   38.572   4.2569 9.064949 5.429037 
1 1 1  -39    7    7 o   23.526   4.1457   6.8132   1.3635   9.4925   3.2133   4.8384   2.3685   27.418   6.0234   19.634   5.6980 7.784161 8.291474 
1 1 1  -39    7    8 o   33.107   3.3877   12.600   1.5806   11.839   2.9768   13.461   3.3700   32.196   4.6229   34.019   4.9532 -1.822769 6.775330 
1 1 1  -39    7    9 o   28.446   3.8112   10.144   1.3930   11.769   2.3900   7.8735   3.3393   32.840   3.6389   24.052   6.6978 8.787981 7.622485 
1 1 1  -39    7   10 o   23.415   3.7869   7.7715   1.2255   2.3347   4.2793   9.9533   1.7172   16.128   7.0387   30.703   2.7966 -14.57478 7.573864 
1 1 1  -39    7   11 o   33.557   3.6179   12.646   1.3387   15.858   4.4052   11.244   1.9231   34.590   6.6043   32.524   2.9564 2.066391 7.235857 
1 1 1  -39    7   12 o   10.910   3.8006  -1.7151   1.1159   0.7956   4.4728  -2.5498   1.4868   15.100   6.8523   6.7202   3.2898 8.380272 7.601106 
1 1 1  -39    7   13 o   12.985   3.3870   1.5836   0.8819   0.3717   1.8524   2.6849   1.6835   10.875   4.6871   15.094   4.8905 -4.218705 6.773933 
1 1 1  -39    7   14 o   51.505   1.9677   28.061   1.4291   26.097   2.8846   29.989   2.8324   49.589   2.9085   53.420   2.6510 -3.830971 3.935413 
1 1 1  -39    7   15 o   10.350   3.2893  -0.5991   1.0256  -1.9784   1.9077   1.0045   2.2180   8.3868   4.0153   12.313   5.2111 -3.925794 6.578622 
1 1 1  -39    7   16 o   44.730   2.0544   21.258   1.2903   20.063   2.3808   22.671   2.8170   43.523   2.7351   45.937   3.0662 -2.414188 4.108818 
1 1 1  -39    7   17 o   37.701   2.3995   15.540   1.2772   14.623   2.5590   16.454   2.5498   36.481   3.5073   38.922   3.2755 -2.440697 4.798921 
1 1 1  -39    7   18 o   13.131   3.6865   1.5998   1.0680   2.6266   2.0521   0.4854   2.2272   14.715   5.3644   11.546   5.0582 3.168668 7.373026 
1 1 1  -39    7   19 o   17.895   4.2199   4.4137   1.2869   5.6678   2.6112   3.1949   2.5375   20.164   6.0202   15.626   5.9150 4.537864 8.439827 
1 1 1  -39    8    1 o   11.283   3.6797  -1.1422   1.3846   0.0246   2.7464  -2.3286   2.7924   12.230   5.4667   10.337   4.9271 1.892624 7.359432 
1 1 1  -39    8    2 o   12.226   3.8553  -0.5649   1.4224   1.2749   2.2733  -3.6403   3.8001   12.996   5.3743   11.457   5.5290 1.538925 7.710521 
1 1 1  -39    8    3 o   16.539   4.2476   2.9900   1.4199   4.8046   2.5498   0.7096   3.2041   19.386   5.9819   13.692   6.0319 5.694294 8.495114 
1 1 1  -39    8    4 o   30.707   3.4774   10.979   1.4553   10.989   3.1734   10.970   2.6880   30.112   5.4711   31.302   4.2937 -1.189375 6.954784 
1 1 1  -39    8    5 o   39.044   2.9117   16.795   1.5881   15.381   2.8570   18.564   3.5758   37.488   3.8105   40.601   4.4036 -3.112309 5.823370 
1 1 1  -39    8    6 o   20.466   4.1720   5.4219   1.4189   2.7740   3.3178   7.4004   2.4791   16.120   6.5523   24.812   5.1662 -8.692446 8.344009 
1 1 1  -39    8    7 o   27.143   3.8306   8.8649   1.4093   9.3051   3.2502   8.5279   2.4883   26.916   6.1668   27.370   4.5457 -0.4538937 7.661175 
1 1 1  -39    8    8 o   12.350   3.2634   0.1725   1.0284   3.1519   1.7879  -3.8615   2.4207   16.175   5.0128   8.5252   4.1798 7.649328 6.526802 
1 1 1  -39    8    9 o   18.920   4.3379   3.8231   1.6942   8.8811   3.3823  -1.2534   3.3946   25.681   6.5606   12.159   5.6771 13.52183 8.675864 
1 1 1  -39    8   10 o   23.769   4.3974   7.4199   1.3407   7.1946   4.6541   7.5110   1.8831   21.326   8.0277   26.212   3.5921 -4.886538 8.794730 
1 1 1  -39    8   11 o   15.922   4.2114   2.4784   1.4322  -0.7526   4.2516   4.1195   2.1596   13.732   6.3888   18.112   5.4886 -4.380087 8.422710 
1 1 1  -39    8   12 o   26.306   4.4184   9.8050   1.5134   6.0826   5.2163   11.326   2.1320   20.131   8.2047   32.480   3.2819 -12.34947 8.836745 
1 1 1  -39    8   13 o   19.788   3.7119   4.7557   1.0303   4.2025   1.7756   5.5204   2.4545   18.750   4.7319   20.825   5.7203 -2.075672 7.423801 
1 1 1  -39    8   14 o   21.567   3.4359   5.8102   1.0735   3.5082   2.3470   7.7506   1.9784   16.645   5.7687   26.490   3.7342 -9.845125 6.871849 
1 1 1  -39    8   15 o   29.126   2.6410   9.3921   1.0758   9.1668   1.9753   9.6614   2.3624   28.984   3.4075   29.268   4.0358 -0.2833252 5.281910 
1 1 1  -39    8   16 f   13.835   3.8387   1.9339   1.1076   0.9800   2.0644   3.0382   2.3900   12.007   5.0519   15.664   5.7810 -3.656805 7.677330 
1 1 1  -39    8   17 o   22.657   3.6228   6.2711   1.1130   5.2224   1.9415   7.6800   2.6081   20.701   4.7820   24.612   5.4435 -3.910583 7.245667 
1 1 1  -39    8   18 o   16.837   3.9894   3.7273   1.1310   4.2086   2.1965   3.2164   2.3316   17.865   5.5601   15.809   5.7225 2.055977 7.978820 
1 1 1  -39    9    1 o   21.775   4.1712   6.1319   1.3499   4.5711   2.6665   7.7322   2.7341   18.697   6.1562   24.854   5.6300 -6.157030 8.342369 
1 1 1  -39    9    2 o   15.234   4.4165   1.9986   1.6023   0.1167   3.4253   3.6526   3.0106   13.354   6.0315   17.114   6.4533 -3.759420 8.833080 
1 1 1  -39    9    3 o   12.279   3.8688   0.1736   1.3049   0.9216   3.1150  -0.3656   2.2456   13.721   5.9966   10.837   4.8897 2.883923 7.737514 
1 1 1  -39    9    4 o   9.5745   3.3129  -3.2261   1.3071  -2.7433   2.0490  -4.0765   3.6096   8.2685   4.0031   10.880   5.2797 -2.611995 6.625722 
1 1 1  -39    9    5 o   15.233   4.5347   1.8166   1.7249   3.3300   3.2440   0.0983   3.6833   16.749   6.5987   13.718   6.2219 3.031012 9.069454 
1 1 1  -39    9    6 o   15.217   4.2122   2.3432   1.3759   0.9830   3.2041   3.3669   2.4115   13.886   6.0750   16.548   5.8365 -2.662441 8.424414 
1 1 1  -39    9    7 o   15.026   4.0688   2.4544   1.2272   1.6312   2.3931   3.3208   2.5190   13.603   5.5529   16.449   5.9486 -2.845901 8.137647 
1 1 1  -39    9    8 o   25.829   4.3593   8.5882   1.5428   9.9348   3.5881   7.5725   2.7064   27.107   6.6577   24.550   5.6292 2.557856 8.718597 
1 1 1  -39    9    9 o   11.027   3.7179  -2.4184   1.5744  -3.4591   2.8938  -1.1766   3.4529   9.7714   4.7371   12.283   5.7315 -2.512047 7.435725 
1 1 1  -39    9   10 o   21.237   4.0699   5.8938   1.3111   3.9383   3.8523   6.9028   1.9876   17.577   7.0938   24.897   3.9916 -7.319679 8.139708 
1 1 1  -39    9   11 o   21.538   4.4195   5.7742   1.2880   7.9135   3.8031   4.6787   1.9476   23.400   7.3230   19.676   4.9500 3.724302 8.839042 
1 1 1  -39    9   12 o   23.556   4.0477   7.0819   1.3120   6.0518   3.4929   7.7015   2.1012   20.756   7.0458   26.356   3.9863 -5.599981 8.095316 
1 1 1  -39    9   13 o   22.165   3.6324   6.0199   1.1121   6.1471   2.0797   5.8737   2.3900   22.739   4.7299   21.592   5.5142 1.146236 7.264896 
1 1 1  -39    9   14 o   19.806   4.0359   5.0710   1.2259   6.7860   2.5928   3.5328   2.3255   22.972   5.6703   16.639   5.7446 6.332188 8.071727 
1 1 1  -39    9   15 o   13.686   3.7074   2.0037   1.0157   2.3685   1.8463   1.5575   2.2579   14.228   5.0979   13.143   5.3842 1.084966 7.414759 
1 1 1  -39    9   16 o   29.585   3.0908   10.201   1.2410   8.5186   2.5006   11.858   2.4637   26.540   4.8947   32.630   3.7753 -6.089685 6.181517 
1 1 1  -39    9   17 o   19.317   3.7158   4.6913   1.0355   3.7847   1.8708   5.8153   2.3194   17.353   5.0732   21.280   5.4306 -3.927191 7.431612 
1 1 1  -39    9   18 o   16.936   3.9869   3.7934   1.1300   4.5404   2.3101   3.0781   2.2118   18.373   5.6989   15.499   5.5772 2.873477 7.973872 
1 1 1  -39   10    1 o   17.799   4.3586   3.8120   1.4884   1.1397   2.9645   6.5065   2.9891   13.649   5.9065   21.949   6.4112 -8.299585 8.717224 
1 1 1  -39   10    2 o   17.633   4.6277   4.0275   1.5366   4.6602   3.2379   3.4560   2.9245   18.565   6.7412   16.701   6.3419 1.863855 9.255473 
1 1 1  -39   10    3 o   12.158   3.7398   0.4769   1.2153   1.0998   2.2948  -0.2243   2.5835   12.691   5.3323   11.626   5.2451 1.064891 7.479589 
1 1 1  -39   10    4 o   26.770   4.3767   9.3977   1.6145   10.073   2.9092   8.5555   3.6280   28.853   5.2342   24.688   7.0162 4.165070 8.753491 
1 1 1  -39   10    5 o   26.962   4.2233   9.3086   1.5626   9.0102   3.3515   9.5693   2.9276   26.007   6.4637   27.917   5.4374 -1.910477 8.446578 
1 1 1  -39   10    6 o   49.915   2.2641   26.559   1.5705   28.419   3.5789   25.104   2.7986   51.133   3.4996   48.697   2.8735 2.435596 4.528117 
1 1 1  -39   10    7 o   16.307   4.4673   2.5322   1.6797   5.3514   3.1119  -0.7741   3.6495   19.728   6.6505   12.887   5.9663 6.840508 8.934544 
1 1 1  -39   10    8 o   22.384   4.2692   6.7137   1.5148   3.7693   3.1826   9.3880   2.8907   17.174   6.5882   27.594   5.4314 -10.42080 8.538376 
1 1 1  -39   10    9 o   38.169   3.7389   17.027   1.9403   20.883   4.8415   14.448   3.2379   40.872   5.9228   35.466   4.5647 5.405186 7.477700 
1 1 1  -39   10   10 o   14.773   4.1166   2.2516   1.2286   2.0367   3.2256   2.3839   1.9845   15.036   6.3199   14.510   5.2767 0.5254078 8.233166 
1 1 1  -39   10   11 o   22.319   4.6536   6.3531   1.3723   8.0333   4.6633   5.6525   1.9446   22.672   8.1041   21.965   4.5770 0.7067814 9.307273 
1 1 1  -39   10   12 o   23.857   4.3678   7.2166   1.2729   7.8674   4.5558   6.9642   1.7664   22.387   8.0093   25.327   3.4872 -2.940321 8.735523 
1 1 1  -39   10   13 f   37.435   2.5306   15.471   1.3210   13.256   2.7064   17.584   2.5805   34.460   3.9269   40.409   3.1929 -5.948963 5.061152 
1 1 1  -39   10   14 o   17.421   3.9318   3.8576   1.1095   2.8570   2.1043   4.9736   2.3470   15.297   5.4463   19.545   5.6721 -4.247115 7.863533 
1 1 1  -39   10   15 o   13.821   3.8936   1.9100   1.1660   1.1827   2.4852   2.5528   2.1965   12.906   5.4914   14.736   5.5212 -1.829535 7.787122 
1 1 1  -39   10   16 o   17.035   3.7920   3.6929   1.0180   3.7202   1.9139   3.6618   2.1750   17.198   5.1580   16.871   5.5599 0.3264332 7.584016 
1 1 1  -39   10   17 o   14.432   3.8720   2.3455   1.0903   3.6157   2.4668   1.3394   1.9538   16.554   5.8965   12.310   5.0200 4.243718 7.743952 
1 1 1  -39   10   18 o   23.935   3.3957   7.1066   1.1250   5.1026   2.2241   9.1576   2.2764   19.639   5.4653   28.231   4.0317 -8.592152 6.791487 
1 1 1  -39   11    1 o   12.045   3.9593  -1.0887   1.6138  -0.6820   2.8170  -1.6343   3.7786   11.614   5.3226   12.476   5.8629 -0.8625412 7.918525 
1 1 1  -39   11    2 o   17.291   4.1363   3.0373   1.5344   6.6017   2.7617  -1.4193   3.4529   22.475   6.0211   12.108   5.6731 10.36730 8.272690 
1 1 1  -39   11    3 o   12.256   3.8589   0.1930   1.3523  -0.2796   2.7371   0.6543   2.6726   11.823   5.3629   12.690   5.5502 -0.8673077 7.717872 
1 1 1  -39   11    4 o   15.863   4.5343   2.5302   1.6353   4.5711   3.3915   0.6298   3.1580   18.356   6.8641   13.370   5.9264 4.986105 9.068547 
1 1 1  -39   11    5 o   28.293   3.5718   9.5585   1.3947   9.8888   2.7279   9.2129   2.8539   29.233   4.6658   27.352   5.4094 1.881248 7.143603 
1 1 1  -39   11    6 o   30.492   3.7775   11.281   1.5934   11.400   3.2686   11.167   3.1089   30.289   5.6066   30.696   5.0640 -0.4066200 7.554999 
1 1 1  -39   11    7 o   22.054   4.4284   6.5466   1.4899   7.8459   2.8508   5.1241   3.1212   24.774   5.8418   19.334   6.6571 5.439896 8.856841 
1 1 1  -39   11    8 o   10.805   3.5496  -1.4444   1.3380  -2.9553   2.9153  -0.1628   2.4730   10.138   4.8802   11.471   5.1559 -1.333275 7.099272 
1 1 1  -39   11    9 o   10.617   3.1676  -0.7557   0.9841  -5.2193   2.8754   1.5667   1.4961   8.8687   4.3856   12.365   4.5717 -3.496085 6.335154 
1 1 1  -39   11   10 o   19.813   4.5440   5.1169   1.4072   4.9766   4.1626   5.1886   2.1258   19.010   7.4794   20.616   5.1624 -1.605551 9.088016 
1 1 1  -39   11   11 o   20.510   4.7908   5.5351   1.4667   6.7799   4.7002   4.9705   2.1320   20.947   8.0148   20.072   5.2508 0.8748798 9.581649 
1 1 1  -39   11   12 o   41.123   4.0252   21.255   1.5717   18.853   5.3760   22.247   2.2211   36.056   7.6830   46.190   2.4043 -10.13379 8.050447 
1 1 1  -39   11   13 o   12.713   3.7778   1.1773   1.1573   0.8018   2.4576   1.5114   2.1873   12.419   5.3762   13.007   5.3090 -0.5876255 7.555692 
1 1 1  -39   11   14 o   31.266   2.7204   10.772   1.1796   9.5447   2.0644   12.408   2.7525   29.500   3.4989   33.032   4.1665 -3.531342 5.440757 
1 1 1  -39   11   15 o   27.576   3.4451   9.5655   1.2601   4.6541   2.4883   14.604   2.5528   18.676   5.9353   36.475   3.4994 -17.79901 6.890100 
1 1 1  -39   11   16 o   17.359   3.4536   3.5009   1.0258   0.8141   1.9016   6.6478   2.2272   11.443   4.8331   23.275   4.9346 -11.83266 6.907187 
1 1 1  -39   11   17 o   26.077   3.4719   8.3265   1.2444   7.8950   2.6143   8.7183   2.3747   24.802   5.4197   27.353   4.3408 -2.550926 6.943739 
1 1 1  -39   12    1 o   12.601   3.9530   0.0140   1.4508   1.2749   2.5037  -1.7234   3.4499   13.255   5.5696   11.948   5.6111 1.307576 7.905990 
1 1 1  -39   12    2 o   40.158   2.9687   18.062   1.6736   19.151   3.6465   17.139   3.0935   41.003   4.4466   39.313   3.9344 1.689125 5.937341 
1 1 1  -39   12    3 o   17.649   4.7302   4.0160   1.6313   4.8783   3.3638   3.2041   3.1672   18.873   6.8693   16.426   6.5047 2.446918 9.460328 
1 1 1  -39   12    4 o   23.674   3.8807   6.9408   1.2814   9.1115   2.8047   5.1149   2.3593   27.305   5.3259   20.044   5.6456 7.261276 7.761350 
1 1 1  -39   12    5 o   24.867   3.9983   7.8360   1.4021   6.4389   3.0659   9.0132   2.5835   21.755   6.5290   27.979   4.6170 -6.224298 7.996537 
1 1 1  -39   12    6 o   36.548   3.3172   15.379   1.7045   16.355   3.6864   14.540   3.1703   37.363   4.9332   35.733   4.4362 1.630478 6.634456 
1 1 1  -39   12    7 o   14.706   4.3824   1.7359   1.5846   0.6758   3.2317   2.7556   3.1089   13.580   6.0104   15.831   6.3795 -2.251393 8.764857 
1 1 1  -39   12    8 o   22.530   3.7181   6.2747   1.1680   5.3207   2.4945   7.1147   2.1965   20.387   5.8253   24.673   4.6220 -4.286572 7.436243 
1 1 1  -39   12    9 o   33.473   4.2589   14.490   1.4122   12.463   4.8599   15.320   1.9907   28.678   8.1109   38.268   2.6009 -9.590246 8.517712 
1 1 1  -39   12   10 o   13.149   4.1142   0.7309   1.2951   0.1137   4.3899   0.9892   1.8371   14.520   6.6501   11.778   4.8460 2.742107 8.228480 
1 1 1  -39   12   11 o   15.085   4.5758   1.9200   1.4259   4.8230   4.6571   0.6390   2.0552   18.576   7.6876   11.594   4.9652 6.981941 9.151662 
1 1 1  -39   12   12 o   13.918   3.9245   1.1440   1.3001  -3.0351   4.3100   2.9491   1.8616   12.312   5.9285   15.523   5.1438 -3.211218 7.848977 
1 1 1  -39   12   13 o   40.692   2.4069   18.050   1.3729   14.767   2.6173   21.673   2.8877   36.629   3.5728   44.754   3.2261 -8.125164 4.813790 
1 1 1  -39   12   14 o   26.146   3.0728   8.0185   1.0805   6.1655   2.1780   9.8427   2.1443   22.410   4.9895   29.883   3.5878 -7.473043 6.145514 
1 1 1  -39   12   15 o   13.940   3.9459   1.8002   1.2148   3.4314   2.6051   0.3748   2.2764   16.325   6.0334   11.554   5.0872 4.771002 7.891870 
1 1 1  -39   12   16 o   15.354   3.7047   2.8384   1.0488   4.0059   1.8862   1.3763   2.3624   17.811   5.0580   12.897   5.4143 4.913290 7.409327 
1 1 1  -39   12   17 f   15.418   4.0153   2.9832   1.2004   1.8432   2.4883   4.0458   2.3194   13.553   5.6148   17.283   5.7415 -3.730240 8.030590 
1 1 1  -39   13    1 o   17.741   4.3899   4.0161   1.3603   4.5158   2.8324   3.5543   2.6173   18.571   6.3448   16.911   6.0687 1.659739 8.779867 
1 1 1  -39   13    2 o   20.106   4.1278   4.9646   1.1878   6.8905   3.0443   3.7325   1.9476   22.743   6.4153   17.469   5.1960 5.274311 8.255618 
1 1 1  -39   13    3 o   25.162   4.2284   8.0920   1.4707   8.0394   2.6757   8.1562   3.2655   25.612   5.3930   24.713   6.5141 0.8989086 8.456845 
1 1 1  -39   13    4 o   17.908   4.6779   4.1582   1.5642   3.8339   3.0075   4.5097   3.2594   17.390   6.4715   18.427   6.7564 -1.037567 9.355742 
1 1 1  -39   13    5 o   14.575   4.2409   1.9088   1.4244   1.1581   2.9737   2.5989   2.7341   13.763   5.9352   15.388   6.0593 -1.624802 8.481872 
1 1 1  -39   13    6 o   27.164   4.2623   9.3815   1.5962   7.7752   3.0106   11.194   3.3976   24.476   6.1522   29.852   5.9008 -5.376282 8.524589 
1 1 1  -39   13    7 f   19.751   4.5554   5.1983   1.4738   4.5097   2.9430   5.8890   2.9522   18.515   6.4556   20.986   6.4288 -2.470497 9.110725 
1 1 1  -39   13    8 o   17.346   4.5699   3.1773   1.7492   6.0242   3.1089  -0.4854   3.9997   21.037   6.6284   13.655   6.2929 7.381859 9.139773 
1 1 1  -39   13    9 o   23.049   4.6522   6.0267   1.2646   12.242   4.7278   3.7571   1.7265   28.419   7.9878   17.680   4.7716 10.73925 9.304436 
1 1 1  -39   13   10 o   13.358   4.2117   0.7381   1.4095   2.3040   4.0581  -0.0952   2.1596   15.845   6.8844   10.871   4.8538 4.973954 8.423450 
1 1 1  -39   13   11 o   19.054   4.9083   4.9138   1.5386   6.4481   5.0074   4.2332   2.2211   19.972   8.0763   18.137   5.5804 1.835136 9.816669 
1 1 1  -39   13   12 o   19.272   4.0653   4.8257   1.3882   0.9339   4.6203   6.4973   1.9845   15.002   6.8509   23.541   4.3787 -8.538175 8.130618 
1 1 1  -39   13   13 o   20.093   3.9275   5.2073   1.1500   5.3023   2.4637   5.1241   2.1565   20.051   5.8089   20.135   5.2874 -0.8326721E-01 7.854941 
1 1 1  -39   13   14 o   14.310   3.3367   2.3732   0.7538   3.0720   1.8708   1.9016   1.2626   15.739   5.1566   12.881   4.2362 2.857984 6.673481 
1 1 1  -39   13   15 o   38.891   2.4591   17.006   1.2926   12.420   2.6757   21.292   2.5006   33.067   4.0459   44.715   2.7962 -11.64805 4.918126 
1 1 1  -39   13   16 o   8.4614   2.7324  -0.8842   0.7219   0.5929   1.6804  -1.9968   1.2657   10.608   4.5146   6.3145   3.0793 4.293723 5.464794 
1 1 1  -39   14    1 o   21.998   4.3373   6.0198   1.6014   11.631   3.6587   1.6527   2.8477   29.855   6.3211   14.140   5.9407 15.71467 8.674563 
1 1 1  -39   14    2 o   34.115   3.1717   13.207   1.5002   9.7597   2.7863   17.228   3.2502   28.999   4.8041   39.231   4.1424 -10.23161 6.343425 
1 1 1  -39   14    3 o   17.061   4.6349   3.6040   1.5726   3.4007   3.2563   3.7939   3.0413   16.799   6.6135   17.322   6.4955 -0.5231133 9.269855 
1 1 1  -39   14    4 o   15.820   4.2678   2.8201   1.2911   2.5037   3.5082   3.0044   2.0429   15.834   6.6198   15.806   5.3884 0.2755165E-01 8.535628 
1 1 1  -39   14    5 o   15.189   4.4060   1.9925   1.5857   0.1720   3.2102   3.7693   3.1334   13.082   5.8774   17.296   6.5655 -4.214424 8.811920 
1 1 1  -39   14    6 f   19.409   4.3436   4.6105   1.4377   1.7756   2.5590   8.2452   3.2809   14.013   5.7348   24.806   6.5252 -10.79284 8.687139 
1 1 1  -39   14    7 o   23.140   3.9685   6.8028   1.4131   9.9594   2.8416   3.6803   2.8109   29.215   4.8632   17.064   6.2726 12.15130 7.937039 
1 1 1  -39   14    8 o   33.397   3.2140   11.643   1.2689   17.185   4.2148   9.2559   1.8155   37.369   5.6394   29.425   3.0850 7.944139 6.428039 
1 1 1  -39   14    9 o   14.129   4.5523   0.4974   1.8662   2.2794   4.7770  -0.6451   3.0628   16.251   7.2385   12.007   5.5225 4.243946 9.104589 
1 1 1  -39   14   10 f   11.940   3.8974  -0.0583   1.2343  -0.3963   4.2547   0.0799   1.7388   13.770   6.4007   10.109   4.4486 3.661012 7.794797 
1 1 1  -39   14   11 o   26.397   4.4919   9.8851   1.5479   7.9380   4.9521   10.770   2.2518   21.533   8.2303   31.261   3.6016 -9.727867 8.983840 
1 1 1  -39   14   12 o   15.167   4.4664   2.3823   1.3439   3.4314   4.5650   1.9446   1.9046   16.923   7.3265   13.412   5.1106 3.510977 8.932870 
1 1 1  -39   14   13 o   12.362   3.3450   0.0979   0.8152   4.6787   2.5375  -2.0705   1.2012   18.675   5.9996   6.0485   2.9600 12.62618 6.690057 
1 1 1  -39   14   14 o   26.018   2.7518   7.8163   0.9381   5.1118   1.8401   10.629   1.9139   20.608   4.5846   31.429   3.0447 -10.82128 5.503533 
1 1 1  -39   14   15 o   11.750   3.2881   0.4449   0.8052  -1.2902   1.2442   3.6280   2.2825   6.8973   3.2879   16.603   5.6952 -9.705381 6.576107 
1 1 1  -39   15    1 o   12.042   3.9416  -0.4047   1.3967  -0.6789   2.1443   0.1075   4.0059   10.186   4.6581   13.897   6.3597 -3.710140 7.883122 
1 1 1  -39   15    2 o   18.661   4.7844   4.8004   1.6300   4.6664   3.5850   4.9121   2.9891   18.363   7.0074   18.959   6.5160 -0.5964737 9.568745 
1 1 1  -39   15    3 o   23.137   4.7486   7.4384   1.6900   9.6092   3.5205   5.4344   3.2502   26.568   6.6376   19.706   6.7925 6.862411 9.497129 
1 1 1  -39   15    4 o   17.480   4.5610   3.8799   1.4620   5.4497   3.4437   2.7218   2.5405   19.623   6.9692   15.338   5.8856 4.284916 9.121916 
1 1 1  -39   15    5 o   17.439   4.4040   3.7247   1.5053   5.7385   2.8416   1.4561   3.2010   20.633   6.3045   14.246   6.1509 6.387011 8.807963 
1 1 1  -39   15    6 o   48.339   2.5723   25.605   1.7329   26.170   3.8492   25.141   3.1519   48.404   3.9761   48.274   3.2646 0.1304550 5.144579 
1 1 1  -39   15    7 o   20.462   4.5938   5.6609   1.5909   8.5524   3.3700   3.0751   3.0136   24.891   6.6434   16.034   6.3464 8.857832 9.187516 
1 1 1  -39   15    8 o   17.009   3.2467   2.8084   1.1273  -4.8107   4.1902   5.6125   1.5421   11.313   5.5346   22.705   3.3961 -11.39161 6.493479 
1 1 1  -39   15    9 o   17.738   4.6650   4.0468   1.4575   4.0858   4.9398   4.0305   2.0675   17.662   7.6336   17.815   5.3646 -0.1522903 9.330088 
1 1 1  -39   15   10 f   12.111   3.9617  -0.7371   1.5199  -3.0812   4.5251   0.4485   2.2886   12.528   6.0427   11.695   5.1252 0.8332205 7.923491 
1 1 1  -39   15   11 o   15.445   4.7899   1.5973   1.9678   5.3975   4.6817  -1.1581   3.3946   18.836   7.7409   12.053   5.6436 6.782958 9.579719 
1 1 1  -39   15   12 o   18.953   4.2288   4.6592   1.2000   3.9782   4.4698   4.9091   1.6404   17.365   7.3758   20.540   4.1385 -3.175116 8.457518 
1 1 1  -39   15   13 f   29.072   3.3738   10.638   1.2465   5.7569   2.5835   15.188   2.4084   20.723   5.9307   37.421   3.2180 -16.69860 6.747530 
1 1 1  -39   15   14 o   13.642   3.2749   1.7131   0.8984   4.0550   1.8555  -0.4854   1.7418   17.961   4.9898   9.3237   4.2429 8.637132 6.549828 
1 1 1  -39   15   15 o   14.042   3.0737   2.0944   0.8409   3.8738   1.4592  -0.3256   1.9845   18.055   4.1290   10.028   4.5543 8.026215 6.147377 
1 1 1  -39   16    1 o   69.732   2.2553   52.025   2.1833   57.244   5.0289   48.021   3.8584   72.307   3.4775   67.157   2.8727 5.149384 4.510545 
1 1 1  -39   16    2 o   14.450   4.4353   1.4086   1.7286   2.5559   3.1396   0.0031   3.8461   15.335   6.3268   13.565   6.2177 1.770440 8.870650 
1 1 1  -39   16    3 o   45.394   2.8773   23.210   1.8225   23.682   4.0212   22.819   3.3331   45.329   4.4356   45.459   3.6661 -0.1296806 5.754508 
1 1 1  -39   16    4 o   11.308   3.7568  -1.1260   1.4043  -0.9124   2.2149  -1.4961   3.8369   10.096   4.6641   12.520   5.8906 -2.424377 7.513502 
1 1 1  -39   16    5 o   13.203   3.9936   1.0459   1.2884   1.7603   1.9476  -0.3502   3.8062   13.141   5.1292   13.265   6.1227 -0.1233711 7.987236 
1 1 1  -39   16    6 o   22.961   4.7399   7.4151   1.6564   9.3911   3.5297   5.6678   3.1212   25.913   6.7459   20.009   6.6604 5.903311 9.479870 
1 1 1  -39   16    7 o   14.295   4.2495   1.3813   1.4851  -0.7680   2.6327   4.1626   3.4068   11.081   5.1062   17.508   6.7940 -6.427299 8.498902 
1 1 1  -39   16    8 o   23.840   4.1455   7.8328   1.2553   5.7876   4.4544   8.6354   1.7480   19.337   7.6962   28.343   3.0836 -9.006212 8.290917 
1 1 1  -39   16    9 o   18.551   4.4197   4.5306   1.4009   3.1918   4.6111   5.1149   2.0122   16.738   7.3057   20.363   4.9760 -3.625374 8.839311 
1 1 1  -39   16   10 o   15.942   4.0893   2.6318   1.3545  -0.9523   4.4636   4.1933   1.9446   13.586   6.3808   18.298   5.1162 -4.712451 8.178681 
1 1 1  -39   16   11 f   21.094   4.3162   5.6833   1.1798   6.6017   4.5373   5.3606   1.5944   20.162   7.8371   22.026   3.6193 -1.864367 8.632449 
1 1 1  -39   16   12 o   11.621   3.9652  -2.1954   1.6630  -0.0399   4.4790  -3.4683   2.6450   14.106   6.5609   9.1366   4.4548 4.969671 7.930408 
1 1 1  -39   16   13 o   12.825   3.7322   1.4255   1.0913   2.2026   2.3347   0.7434   2.0490   14.092   5.5834   11.558   4.9540 2.534387 7.464367 
1 1 1  -39   16   14 o   13.307   3.7405   1.8770   1.0594   2.1473   2.0306   1.5821   2.2149   13.685   5.2588   12.929   5.3206 0.7568617 7.480914 
1 1 1  -39   17    1 o   13.564   4.1104   1.0844   1.4708  -0.5437   3.3178   2.3808   2.6419   12.406   5.7224   14.722   5.9022 -2.315959 8.220811 
1 1 1  -39   17    2 o   24.704   4.2928   8.0641   1.4581   8.4357   3.4621   7.7937   2.5190   24.305   6.8368   25.104   5.1932 -0.7993774 8.585505 
1 1 1  -39   17    3 o   31.750   4.2446   13.278   1.8225   9.6154   3.7540   16.733   3.5420   25.743   7.0757   37.757   4.6905 -12.01425 8.489210 
1 1 1  -39   17    4 o   22.496   4.1914   6.8003   1.4322   9.1822   2.8385   4.3745   2.8907   27.073   5.4338   17.920   6.3831 9.152809 8.382737 
1 1 1  -39   17    5 o   15.322   4.5768   2.4163   1.6908   2.9123   3.6895   1.9968   3.1212   16.035   6.7504   14.610   6.1824 1.425294 9.153692 
1 1 1  -39   17    6 o   11.737   3.8133  -0.6009   1.4553  -1.3025   2.9829   0.0676   2.8416   11.271   5.2797   12.204   5.5037 -0.9326239 7.626608 
1 1 1  -39   17    7 o   30.844   3.7026   9.8677   1.1878   17.397   4.6326   7.2714   1.5974   35.675   6.7386   26.012   3.0706 9.663099 7.405191 
1 1 1  -39   17    8 o   21.126   4.5976   5.8912   1.3492   8.0087   4.1871   4.8845   1.9907   22.396   7.7106   19.856   5.0097 2.539942 9.195148 
1 1 1  -39   17    9 o   14.066   4.3099   1.5824   1.3300   1.8125   4.6387   1.4899   1.8647   15.603   7.0345   12.529   4.9817 3.074365 8.619810 
1 1 1  -39   17   10 o   18.111   4.4355   4.2926   1.4517   2.5835   4.6356   5.0719   2.1135   16.171   7.1725   20.052   5.2200 -3.880869 8.870905 
1 1 1  -39   17   11 o   20.274   4.7945   5.7091   1.4656   6.7123   5.4405   5.3391   2.0060   19.728   8.2456   20.819   4.8947 -1.090719 9.588934 
1 1 1  -39   17   12 o   30.910   4.5241   14.113   1.5800   10.251   5.2132   15.793   2.2671   23.486   8.5513   38.334   2.9571 -14.84753 9.048121 
1 1 1  -39   17   13 o   13.158   3.7775   1.7455   1.1010   1.8033   2.2395   1.6896   2.1658   13.283   5.3888   13.034   5.2953 0.2487783 7.555083 
1 1 1  -39   18    1 o   24.306   4.4856   8.0877   1.5658   8.9334   3.1580   7.2561   3.1058   25.815   6.1879   22.797   6.4957 3.017651 8.971277 
1 1 1  -39   18    2 o   20.714   4.6242   5.9348   1.5528   8.5094   3.4283   3.8031   2.8385   24.466   6.7779   16.963   6.2922 7.502781 9.248324 
1 1 1  -39   18    3 o   19.211   4.6229   5.1796   1.5471   6.2454   2.9706   4.0212   3.2287   21.159   6.4423   17.263   6.6318 3.895779 9.245770 
1 1 1  -39   18    4 o   18.316   4.3743   4.5496   1.3463   4.5558   2.7003   4.5435   2.6849   18.322   6.1951   18.310   6.1774 0.1221657E-01 8.748698 
1 1 1  -39   18    5 o   27.348   4.1477   9.8542   1.5701   7.8305   3.4499   11.545   2.8815   23.244   6.9157   31.451   4.5809 -8.207390 8.295310 
1 1 1  -39   18    6 o   18.110   4.8379   4.6169   1.6937   4.5988   3.6526   4.6326   3.1580   18.016   7.0257   18.205   6.6529 -0.1885662 9.675857 
1 1 1  -39   18    7 o   17.337   3.9708   3.6340   1.2845   0.3901   4.0980   5.1149   1.8708   14.074   6.4373   20.599   4.6509 -6.525496 7.941625 
1 1 1  -39   18    8 o   19.606   4.1860   5.1613   1.3574   2.5897   4.6141   6.2331   1.9231   16.164   7.1644   23.048   4.3313 -6.883419 8.371926 
1 1 1  -39   18    9 o   15.002   4.3335   2.3738   1.2583   2.6757   4.4513   2.2548   1.7541   16.105   7.1004   13.900   4.9701 2.205429 8.667048 
1 1 1  -39   18   10 o   15.249   4.2996   2.4319   1.4171   0.6390   4.4759   3.2625   2.0736   14.489   6.6689   16.009   5.4288 -1.520560 8.599223 
1 1 1  -39   18   11 o   17.210   4.0710   3.6844   1.1252   2.2825   4.6264   4.1349   1.4868   15.669   7.0468   18.751   4.0785 -3.082252 8.141967 
1 1 1  -39   18   12 o   12.731   4.2610  -0.3611   1.6406   2.0552   5.0504  -1.5237   2.4299   15.584   7.1355   9.8783   4.6593 5.705283 8.522033 
1 1 1  -39   19    1 o   13.848   4.3420   1.1091   1.6709   2.0675   3.6680   0.3072   3.0689   15.008   6.5334   12.687   5.7208 2.320734 8.684002 
1 1 1  -39   19    2 o   12.672   4.0018   0.4452   1.4670  -0.0123   3.1212   0.8509   2.7679   12.498   5.6853   12.847   5.6332 -0.3490181 8.003502 
1 1 1  -39   19    3 o   53.367   2.3102   31.088   1.7261   33.356   3.3055   28.610   3.6127   55.793   2.9622   50.941   3.5460 4.852623 4.620471 
1 1 1  -39   19    4 o   14.060   4.0736   1.5377   1.4047   3.3946   2.6081  -0.6298   3.0443   16.250   6.0307   11.871   5.4779 4.378758 8.147193 
1 1 1  -39   19    5 o   20.260   4.8525   5.9940   1.7771   3.7233   3.7294   8.0609   3.3946   16.869   6.9167   23.650   6.8078 -6.781078 9.705029 
1 1 1  -39   19    6 o   23.139   5.0669   8.1279   1.8549   7.5878   4.3592   8.5279   3.2287   21.453   7.8187   24.824   6.4469 -3.370529 10.13380 
1 1 1  -39   19    7 o   25.760   4.7868   8.2826   1.4431   14.285   5.1425   5.9412   2.0060   29.340   8.3579   22.180   4.6690 7.159832 9.573606 
1 1 1  -39   19    8 o   30.687   4.1003   11.252   1.3606   14.850   4.6879   9.7812   1.9169   31.359   7.5533   30.015   3.1932 1.343517 8.200516 
1 1 1  -39   19    9 f   25.837   4.5952   8.8389   1.4308   11.250   4.9152   7.8490   2.0183   25.268   8.3582   26.406   3.8217 -1.137882 9.190471 
1 1 1  -39   19   10 o   13.842   5.2932   0.0000   0.0000  ?   ?    2.2149   2.0490  ?   ?    13.842   5.2932      ?      ? 
1 1 1  -39   20    1 o   23.816   5.2971   9.4477   2.1989   6.7154   5.1732   11.468   3.8246   19.474   8.0836   28.158   6.8477 -8.683714 10.59413 
1 1 1  -39   20    2 o   20.058   5.1992   6.2846   1.8979   6.6601   5.7784   6.1010   2.8262   19.282   8.2939   20.834   6.2719 -1.552547 10.39831 
1 1 1  -39   20    3 o   14.724   4.4395   1.0213   1.8730  -3.6065   4.8445   3.9383   3.0536   12.511   6.0851   16.937   6.4660 -4.426173 8.879039 
1 1 1  -39   20    4 o   20.406   5.3603   6.1952   2.0010   11.861   5.2224   2.6757   3.2440   25.506   8.6154   15.305   6.3801 10.20133 10.72059 
1 1 1  -39   20    5 o   14.659   4.7896   0.6197   2.3450  -0.8294   5.4067   1.7295   4.1411   14.360   6.8475   14.958   6.6988 -0.5973482 9.579239 
1 1 1  -39   20    6 o   14.557   6.4807   0.0000   0.0000  ?   ?    1.5729   3.8246  ?   ?    14.557   6.4807      ?      ? 
1 1 1  -39   20    7 o   16.117   5.2862   0.0000   0.0000  ?   ?    3.3300   1.9661  ?   ?    16.117   5.2862      ?      ? 
1 1 1  -39   20    8 o   41.079   3.2829   0.0000   0.0000  ?   ?    18.503   2.6972  ?   ?    41.079   3.2829      ?      ? 
1 1 1  -39   20    9 f   8.9878   4.1613   0.0000   0.0000  ?   ?   -0.8172   1.7756  ?   ?    8.9878   4.1613      ?      ? 
1 1 1  -39   21    4 o   15.069   4.9156   1.5753   2.1558   5.2347   5.9167  -0.5222   3.3915   17.878   8.0069   12.259   5.7046 5.619095 9.831254 
1 1 1  -39   21    5 o   13.780   4.4881  -0.0970   2.0875  -3.6680   5.8061   1.9077   3.2594   13.296   6.5072   14.263   6.1830 -0.9663992 8.976231 
1 1 1  -38    0    1 o   9.9321   5.9721   1.3117   2.0920   1.3117   2.0920   1.3117   2.0920   9.9321   5.9721   9.9321   5.9721 0.000000 0.000000 
1 1 1  -38    0    2 o   40.414   4.6024   17.759   3.6372   17.759   3.6372   17.759   3.6372   40.414   4.6024   40.414   4.6024 0.000000 0.000000 
1 1 1  -38    0    3 o   15.174   7.8978   3.9444   3.0843   3.9444   3.0843   3.9444   3.0843   15.174   7.8978   15.174   7.8978 0.000000 0.000000 
1 1 1  -38    0    4 o   50.004   3.0428   25.826   3.0198   25.826   3.0198   25.826   3.0198   50.004   3.0428   50.004   3.0428 0.000000 0.000000 
1 1 1  -38    0    5 o   9.9797   6.5100   0.4301   3.0628   0.4301   3.0628   0.4301   3.0628   9.9797   6.5100   9.9797   6.5100 0.000000 0.000000 
1 1 1  -38    0    6 o   33.058   4.1389   11.864   2.6665   11.864   2.6665   11.864   2.6665   33.058   4.1389   33.058   4.1389 0.000000 0.000000 
1 1 1  -38    0    7 f   10.869   6.8430   1.2380   3.0566   1.2380   3.0566   1.2380   3.0566   10.869   6.8430   10.869   6.8430 0.000000 0.000000 
1 1 1  -38    0    8 o   18.884   6.7969   5.0688   2.3439   5.0688   2.3439   5.0688   2.3439   18.884   6.7969   18.884   6.7969 0.000000 0.000000 
1 1 1  -38    0    9 o   12.510   7.0208   2.5774   2.6173   2.5774   2.6173   2.5774   2.6173   12.510   7.0208   12.510   7.0208 0.000000 0.000000 
1 1 1  -38    0   10 o   89.745   3.1836   83.055   5.6986   83.055   5.6986   83.055   5.6986   89.745   3.1836   89.745   3.1836 0.000000 0.000000 
1 1 1  -38    0   11 o   16.255   8.1793   4.6510   3.2440   4.6510   3.2440   4.6510   3.2440   16.255   8.1793   16.255   8.1793 0.000000 0.000000 
1 1 1  -38    0   12 o   63.561   2.3901   41.242   3.0290   41.242   3.0290   41.242   3.0290   63.561   2.3901   63.561   2.3901 0.000000 0.000000 
1 1 1  -38    0   13 o   27.809   3.6630   8.4234   1.9814   8.4234   1.9814   8.4234   1.9814   27.809   3.6630   27.809   3.6630 0.000000 0.000000 
1 1 1  -38    0   14 o   21.311   5.6279   5.7139   2.0675   5.7139   2.0675   5.7139   2.0675   21.311   5.6279   21.311   5.6279 0.000000 0.000000 
1 1 1  -38    0   15 f   7.7914   5.0592   0.2550   1.8248   0.2550   1.8248   0.2550   1.8248   7.7914   5.0592   7.7914   5.0592 0.000000 0.000000 
1 1 1  -38    0   16 o   9.6024   5.7875   1.2995   1.9753   1.2995   1.9753   1.2995   1.9753   9.6024   5.7875   9.6024   5.7875 0.000000 0.000000 
1 1 1  -38    0   17 o   7.1323   4.8060  -0.3779   1.9046  -0.3779   1.9046  -0.3779   1.9046   7.1323   4.8060   7.1323   4.8060 0.000000 0.000000 
1 1 1  -38    0   18 o   7.4233   4.9051   0.0123   1.8094   0.0123   1.8094   0.0123   1.8094   7.4233   4.9051   7.4233   4.9051 0.000000 0.000000 
1 1 1  -38    0   19 o   9.5061   5.7462   1.2810   1.9599   1.2810   1.9599   1.2810   1.9599   9.5061   5.7462   9.5061   5.7462 0.000000 0.000000 
1 1 1  -38    0   20 o   12.751   6.8559   2.9000   2.3839   2.9000   2.3839   2.9000   2.3839   12.751   6.8559   12.751   6.8559 0.000000 0.000000 
1 1 1  -38    0   21 o   6.1026   4.3053  -1.5606   1.9415  -1.5606   1.9415  -1.5606   1.9415   6.1026   4.3053   6.1026   4.3053 0.000000 0.000000 
1 1 1  -38    0   22 o   35.343   3.1640   13.323   2.2026   13.323   2.2026   13.323   2.2026   35.343   3.1640   35.343   3.1640 0.000000 0.000000 
1 1 1  -38    1    1 o   15.264   4.3249   2.0297   1.4311   2.5559   2.7802   1.4715   2.9491   15.914   6.1452   14.615   6.0872 1.298919 8.649711 
1 1 1  -38    1    2 o   21.650   4.0930   5.7181   1.2975   4.4759   3.0904   6.6171   2.2364   19.203   6.6231   24.096   4.8109 -4.892473 8.185955 
1 1 1  -38    1    3 o   58.304   2.0872   35.663   1.6865   32.895   3.6864   37.998   3.1089   55.915   3.2965   60.694   2.5611 -4.779613 4.174416 
1 1 1  -38    1    4 o   13.455   4.0153   0.7737   1.3302  -0.2796   2.5559   1.9169   2.7740   11.901   5.2979   15.009   6.0352 -3.108243 8.030682 
1 1 1  -38    1    5 o   13.704   4.0319   1.1698   1.1964   0.5652   1.9139   2.1780   3.1918   11.563   4.8645   15.844   6.4313 -4.281895 8.063810 
1 1 1  -38    1    6 o   52.002   2.4942   28.553   1.8256   30.941   3.9414   26.493   3.4007   53.909   3.6556   50.094   3.3943 3.815369 4.988431 
1 1 1  -38    1    7 o   39.624   2.8509   16.877   1.5787   17.894   3.5144   16.048   2.8662   40.468   4.3422   38.779   3.6955 1.688332 5.701849 
1 1 1  -38    1    8 o   58.446   2.3454   35.996   1.9352   38.041   4.0550   34.130   3.7018   59.971   3.3808   56.921   3.2516 3.049644 4.690746 
1 1 1  -38    1    9 o   42.203   2.6146   19.080   1.5579   18.908   3.0106   19.264   3.2287   42.097   3.5757   42.308   3.8156 -0.2111320 5.229245 
1 1 1  -38    1   10 o   12.551   3.9843  -1.3449   1.5448  -4.2578   2.8815   2.0214   3.3300   9.5051   4.6372   15.596   6.4804 -6.090833 7.968627 
1 1 1  -38    1   11 o   51.314   2.3661   27.561   1.6559   25.104   2.8047   31.101   4.0427   48.979   2.8632   53.650   3.7677 -4.671772 4.732174 
1 1 1  -38    1   12 o   38.962   2.1027   16.053   1.1421   12.700   2.2303   19.572   2.3409   34.600   3.2229   43.324   2.7016 -8.723942 4.205423 
1 1 1  -38    1   13 o   16.020   3.9467   2.9959   1.0992   2.8355   2.1473   3.1642   2.2518   15.676   5.5097   16.364   5.6525 -0.6875429 7.893498 
1 1 1  -38    1   14 f   31.976   2.6178   11.048   1.1574   14.724   2.5190   7.9227   2.1412   37.083   3.3965   26.870   3.9844 10.21298 5.235623 
1 1 1  -38    1   15 o   13.127   3.8354   1.2907   1.1622   1.5268   2.2764   1.0445   2.3747   13.399   5.4343   12.854   5.4137 0.5449753 7.670739 
1 1 1  -38    1   16 o   21.823   3.3100   5.6857   1.0499   2.8846   2.0060   8.7613   2.2026   15.520   5.3376   28.125   3.9158 -12.60463 6.619944 
1 1 1  -38    1   17 o   8.7168   2.7127  -0.3712   0.6858  -1.3793   1.4193   0.5714   1.3271   7.4826   3.5415   9.9509   4.1101 -2.468369 5.425423 
1 1 1  -38    1   18 o   14.464   4.0899   2.0775   1.2702   1.7480   2.5590   2.4023   2.5221   13.996   5.7326   14.932   5.8350 -0.9356833 8.179840 
1 1 1  -38    1   19 o   16.507   4.1262   3.4269   1.2238   2.7034   2.5252   4.1073   2.3747   15.222   5.8610   17.792   5.8095 -2.569830 8.252432 
1 1 1  -38    1   20 o   8.5410   2.7231  -0.3510   0.6900  -0.4393   1.5084  -0.2765   1.2718   8.7897   3.9844   8.2922   3.7130 0.4974318 5.446286 
1 1 1  -38    1   21 o   16.881   3.9255   3.3165   1.1230   6.3560   2.7556   1.2257   1.8954   21.663   6.1013   12.099   4.9409 9.563752 7.850979 
1 1 1  -38    1   22 o   13.079   3.6323   1.7939   0.9697   1.8893   1.6712   1.6620   2.3101   12.976   4.8251   13.181   5.4307 -0.2051325 7.264580 
1 1 1  -38    2    1 o   17.869   4.5112   3.5509   1.5091   5.3115   3.0321   1.8063   3.0044   20.632   6.5513   15.107   6.2035 5.524668 9.022307 
1 1 1  -38    2    2 o   47.512   2.1769   23.621   1.4502   23.731   2.7064   23.495   3.1242   47.792   2.8315   47.232   3.3073 0.5605354 4.353815 
1 1 1  -38    2    3 o   60.497   2.2407   38.318   1.9099   39.457   4.0520   37.303   3.6127   61.220   3.3094   59.775   3.0219 1.444473 4.481492 
1 1 1  -38    2    4 o   40.446   3.0508   17.969   1.7110   14.064   3.3946   21.937   3.4499   35.607   4.7667   45.284   3.8091 -9.677231 6.101691 
1 1 1  -38    2    5 o   18.884   4.4805   4.2389   1.3791   4.7923   3.2778   3.8369   2.3808   19.736   6.8195   18.032   5.8133 1.703957 8.961030 
1 1 1  -38    2    6 o   32.316   3.3725   11.749   1.4730   14.749   3.0443   8.9364   2.8539   36.908   4.1242   27.725   5.3373 9.183094 6.745047 
1 1 1  -38    2    7 o   15.680   4.2884   2.2158   1.4248   3.6219   2.6880   0.6298   3.0321   17.617   6.1670   13.743   5.9606 3.874132 8.576772 
1 1 1  -38    2    8 o   15.605   4.5555   1.9666   1.6381   1.4838   3.2594   2.4545   3.2932   14.996   6.3304   16.214   6.5525 -1.217657 9.110929 
1 1 1  -38    2    9 o   27.760   4.2338   9.3863   1.6511   11.403   3.2778   7.3390   3.3270   31.603   5.1860   23.917   6.6937 7.685347 8.467555 
1 1 1  -38    2   10 o   36.827   2.9507   14.858   1.5368   14.872   3.0751   14.844   3.0720   36.844   4.1731   36.810   4.1728 0.3401947E-01 5.901417 
1 1 1  -38    2   11 f   62.312   3.0087   42.652   2.5154   43.702   6.1532   41.927   4.2547   61.896   4.9706   62.729   3.3914 -0.8329430 6.017348 
1 1 1  -38    2   12 o   48.511   2.1030   24.768   1.4370   25.052   2.7494   24.456   3.0106   48.932   2.8095   48.090   3.1301 0.8417091 4.206052 
1 1 1  -38    2   13 o   23.756   2.8678   6.1628   0.9296   7.9319   2.1350   4.7985   1.6466   26.923   3.9650   20.590   4.1442 6.333651 5.735507 
1 1 1  -38    2   14 o   12.237   3.2264   1.2805   0.8049   2.2180   1.4746   0.1536   1.7725   14.013   4.5780   10.460   4.5475 3.552969 6.452709 
1 1 1  -38    2   15 o   10.291   2.9705  -0.1675   0.7727   2.0275   1.7142  -1.9692   1.4070   13.663   4.9105   6.9187   3.3440 6.744277 5.940950 
1 1 1  -38    2   16 o   33.946   2.2997   12.437   1.0781   11.849   2.4054   12.915   1.9538   32.905   3.6550   34.987   2.7921 -2.081745 4.599447 
1 1 1  -38    2   17 o   24.136   3.6566   7.0664   1.2107   5.9843   2.2856   8.2852   2.5743   22.049   5.2509   26.223   5.0902 -4.173868 7.313125 
1 1 1  -38    2   18 o   13.883   3.7755   1.8948   1.0777   2.5897   1.9046   0.9892   2.4822   14.903   5.1937   12.864   5.4811 2.038764 7.550933 
1 1 1  -38    2   19 f   14.172   3.8751   2.1792   1.0970   2.0582   2.5068   2.2733   1.9507   14.207   5.7271   14.137   5.2218 0.6992817E-01 7.750227 
1 1 1  -38    2   20 o   20.977   3.8799   5.6234   1.1526   5.6924   2.6296   5.5695   2.0521   20.615   6.0108   21.339   4.9077 -0.7240143 7.759820 
1 1 1  -38    2   21 o   13.112   3.6939   1.7032   1.0047   1.4408   1.7603   2.0521   2.3409   12.281   4.8537   13.943   5.5697 -1.661837 7.387834 
1 1 1  -38    2   22 o   16.827   4.1962   3.7191   1.2993   2.1596   2.5313   5.3637   2.6696   14.085   5.7240   19.569   6.1376 -5.483187 8.392501 
1 1 1  -38    3    1 o   39.994   3.0049   17.542   1.6723   21.271   3.3976   13.928   3.2932   44.529   3.8151   35.459   4.6436 9.069828 6.009854 
1 1 1  -38    3    2 o   50.706   2.4628   27.317   1.7574   25.077   3.5789   29.479   3.4529   48.482   3.6909   52.930   3.2618 -4.447994 4.925639 
1 1 1  -38    3    3 f   48.984   2.5710   24.996   1.7434   18.650   3.0443   33.500   4.0796   41.862   3.6362   56.105   3.6357 -14.24357 5.141982 
1 1 1  -38    3    4 f   47.031   2.7369   23.770   1.8115   26.613   3.6587   20.982   3.5881   49.991   3.6594   44.071   4.0708 5.920513 5.473834 
1 1 1  -38    3    5 o   30.439   3.3487   10.387   1.3617   10.125   3.1027   10.592   2.4269   29.450   5.4725   31.427   3.8611 -1.977106 6.697496 
1 1 1  -38    3    6 o   24.146   4.2357   7.0548   1.5586   3.3055   2.9276   11.323   3.3331   17.211   6.3889   31.082   5.5629 -13.87135 8.471420 
1 1 1  -38    3    7 o   49.169   2.6124   25.826   1.7986   25.792   3.8984   25.854   3.3393   48.881   3.9876   49.457   3.3759 -0.5767441 5.224738 
1 1 1  -38    3    8 o   11.377   3.5196  -1.1082   1.2217  -4.2025   2.6204   1.5944   2.2886   8.9640   4.3833   13.791   5.5078 -4.826784 7.039130 
1 1 1  -38    3    9 o   31.358   3.3295   11.119   1.4061   8.1623   2.6849   14.371   2.9522   26.370   5.2772   36.345   4.0613 -9.974726 6.659064 
1 1 1  -38    3   10 o   26.396   3.7058   8.2033   1.3533   5.7938   2.6204   10.777   2.7986   21.659   5.8934   31.133   4.4945 -9.474482 7.411658 
1 1 1  -38    3   11 o   81.695   2.5694   69.883   2.4213   77.368   7.7107   66.457   3.5297   82.973   4.6465   80.418   2.1946 2.554733 5.138743 
1 1 1  -38    3   12 f   13.279   3.4576   1.7677   0.8619   2.3654   1.8125   1.2257   1.6435   14.559   5.0672   11.998   4.7059 2.560502 6.915293 
1 1 1  -38    3   13 o   16.227   3.5659   3.0989   0.9124   2.6450   1.8340   3.5482   1.8155   15.167   5.1055   17.288   4.9796 -2.121093 7.131779 
1 1 1  -38    3   14 o   19.018   3.9766   4.4646   1.1414   4.7339   2.3869   4.2179   2.1873   19.492   5.7406   18.543   5.5045 0.9483032 7.953255 
1 1 1  -38    3   15 o   31.976   2.7052   11.248   1.2130   10.012   2.4730   12.439   2.3808   30.022   4.1186   33.931   3.5083 -3.909044 5.410307 
1 1 1  -38    3   16 o   38.678   2.1365   15.911   1.1546   15.695   2.1166   16.171   2.5405   38.597   2.7419   38.759   3.2774 -0.1613770 4.273075 
1 1 1  -38    3   17 f   23.869   3.3501   6.9802   1.0931   9.4710   2.0797   4.2209   2.3040   29.514   3.5233   18.224   5.6991 11.28939 6.700254 
1 1 1  -38    3   18 o   26.781   3.1749   8.3670   1.1323   6.9949   2.4515   9.5447   2.1043   23.932   5.2642   29.630   3.5510 -5.698008 6.349891 
1 1 1  -38    3   19 o   12.968   3.3975   1.7611   0.8438   2.4084   1.7142   1.1336   1.6620   14.306   4.9327   11.629   4.6733 2.677239 6.795003 
1 1 1  -38    3   20 o   46.414   1.8815   22.747   1.2324   22.871   2.5620   22.631   2.3747   46.445   2.7582   46.384   2.5598 0.6079102E-01 3.762964 
1 1 1  -38    3   21 o   12.644   3.6673   1.1146   1.0877  -0.2580   2.0459   2.6726   2.3224   10.342   4.6667   14.946   5.6585 -4.604450 7.334630 
1 1 1  -38    3   22 o   16.305   3.5562   3.3733   0.9016   3.5666   1.8155   3.1826   1.7910   16.754   5.0235   15.856   5.0350 0.8977966 7.112478 
1 1 1  -38    4    1 o   32.178   3.5376   11.803   1.5553   10.924   3.2532   12.607   2.9798   30.473   5.5427   33.883   4.3973 -3.409897 7.075162 
1 1 1  -38    4    2 f   47.785   2.5480   24.421   1.7078   21.446   3.4591   27.322   3.3731   44.673   3.8716   50.898   3.3135 -6.225601 5.095928 
1 1 1  -38    4    3 o   36.385   3.0158   14.405   1.5493   15.068   3.2379   13.796   2.9706   37.118   4.3616   35.651   4.1662 1.467030 6.031662 
1 1 1  -38    4    4 f   44.760   2.7601   21.700   1.7200   24.149   3.2932   19.022   3.6004   47.769   3.4470   41.751   4.3117 6.017597 5.520206 
1 1 1  -38    4    5 o   70.711   1.9768   51.960   1.9745   49.269   3.9537   54.645   3.9444   68.807   2.8730   72.615   2.7160 -3.807709 3.953578 
1 1 1  -38    4    6 o   27.825   4.0395   9.1835   1.5678   12.153   3.2717   6.4512   3.0106   32.894   4.9730   22.755   6.3671 10.13906 8.078988 
1 1 1  -38    4    7 o   57.103   2.5697   34.793   2.0751   35.187   4.1748   34.403   4.1257   57.423   3.6352   56.782   3.6329 0.6405716 5.139304 
1 1 1  -38    4    8 o   20.318   4.5992   5.1883   1.4947   5.0749   3.1611   5.2900   2.8355   20.051   6.7029   20.585   6.2993 -0.5343418 9.198344 
1 1 1  -38    4    9 o   16.395   4.6740   2.5109   1.7010   3.4222   3.0106   1.3271   3.9107   17.265   6.4649   15.525   6.7519 1.740479 9.347923 
1 1 1  -38    4   10 o   18.203   4.4860   4.0413   1.4138   3.5144   2.6419   4.6479   3.0413   17.211   6.1050   19.196   6.5746 -1.984791 8.972001 
1 1 1  -38    4   11 o   31.865   4.0291   11.631   1.5200   14.122   4.5619   10.386   2.2794   32.690   7.1731   31.040   3.6717 1.649147 8.058228 
1 1 1  -38    4   12 o   20.499   3.5548   5.0948   1.0409   6.1563   1.8862   3.7878   2.3224   23.366   4.1879   17.632   5.7453 5.734570 7.109654 
1 1 1  -38    4   13 o   10.034   3.2067  -1.2917   1.0332  -3.2870   1.9968   0.8479   2.1412   7.8168   3.8233   12.251   5.1493 -4.434086 6.413452 
1 1 1  -38    4   14 o   18.479   3.5447   4.0276   1.0620   1.6189   2.1043   6.4819   2.1443   13.360   5.2984   23.597   4.7102 -10.23715 7.089362 
1 1 1  -38    4   15 o   16.847   3.8421   3.3824   1.0008   2.7955   1.6742   4.2547   2.4883   15.392   4.8662   18.301   5.9470 -2.909167 7.684128 
1 1 1  -38    4   16 o   48.050   1.9235   24.247   1.2965   25.292   2.8293   23.363   2.3931   48.841   2.8964   47.259   2.5319 1.581871 3.847049 
1 1 1  -38    4   17 o   19.865   3.7360   4.8763   1.0612   4.7892   2.3869   4.9459   1.9108   19.376   5.7500   20.355   4.7717 -0.9788055 7.472044 
1 1 1  -38    4   18 o   22.100   3.3723   5.8142   1.0251   6.4666   2.0736   5.1763   2.0275   23.505   4.5742   20.696   4.9564 2.809118 6.744588 
1 1 1  -38    4   19 o   16.154   4.2305   3.1589   1.3079   4.6326   2.8078   1.8739   2.4484   18.460   6.3172   13.847   5.6287 4.612972 8.461039 
1 1 1  -38    4   20 o   17.226   4.0428   3.7538   1.2226   5.4313   2.4545   2.0890   2.4361   20.329   5.7689   14.123   5.6653 6.206087 8.085530 
1 1 1  -38    4   21 o   14.317   3.4932   1.7861   0.8798  -0.1567   1.3732   5.2500   2.4484   8.7611   3.8926   19.873   5.8016 -11.11221 6.986477 
1 1 1  -38    4   22 o   9.4146   2.9183  -0.1793   0.7873  -1.4653   1.8739   0.7526   1.3578   8.6285   4.0770   10.201   4.1765 -1.572162 5.836543 
1 1 1  -38    5    1 o   42.356   2.9010   20.006   1.6526   24.736   3.1365   14.739   3.4929   48.436   3.2378   36.275   4.8145 12.16184 5.801916 
1 1 1  -38    5    2 o   41.066   2.8425   18.273   1.6301   18.607   3.0198   17.882   3.5420   41.772   3.6146   40.360   4.3881 1.412498 5.685079 
1 1 1  -38    5    3 o   20.437   4.1633   4.8519   1.3106   7.8305   3.0505   2.6081   2.2979   25.304   6.0918   15.569   5.6764 9.734983 8.326598 
1 1 1  -38    5    4 o   47.740   2.6196   24.383   1.7648   25.817   3.5021   22.926   3.5574   49.279   3.5533   46.200   3.8500 3.078724 5.239102 
1 1 1  -38    5    5 o   55.896   2.4533   33.331   1.9169   29.826   3.9936   36.566   3.6864   52.749   3.7855   59.043   3.1218 -6.293823 4.906654 
1 1 1  -38    5    6 o   38.443   3.0009   15.977   1.6168   19.178   3.5881   13.351   2.9430   41.885   4.2833   35.001   4.2041 6.883541 6.001729 
1 1 1  -38    5    7 f   15.739   4.0186   1.8254   1.3295  -1.2442   2.4730   5.3944   2.8754   10.704   4.9387   20.774   6.3408 -10.06987 8.037172 
1 1 1  -38    5    8 o   45.652   2.7352   22.443   1.7550   23.522   3.7939   21.513   3.2655   46.480   4.0812   44.824   3.6426 1.656052 5.470335 
1 1 1  -38    5    9 o   47.012   2.4481   23.565   1.6266   24.444   3.2532   22.687   3.2532   47.946   3.3926   46.077   3.5302 1.868874 4.896125 
1 1 1  -38    5   10 o   33.983   3.4855   13.142   1.6750   13.253   3.3485   13.031   3.3515   34.148   4.9030   33.818   4.9553 0.3297348 6.970942 
1 1 1  -38    5   11 o   47.542   3.1309   23.213   1.4466   29.817   5.8675   21.052   1.9200   49.791   5.8922   45.293   2.1195 4.497948 6.261819 
1 1 1  -38    5   12 o   17.098   4.1459   3.4406   1.1494   3.9291   3.0536   3.1457   1.8432   17.874   6.5410   16.322   5.0961 1.551935 8.291828 
1 1 1  -38    5   13 o   26.727   3.0402   8.0011   1.0577   8.1009   2.5835   7.9319   1.7910   26.171   5.1184   27.284   3.2821 -1.112776 6.080346 
1 1 1  -38    5   14 f   12.581   3.4356   1.4147   0.8730   2.1105   1.8739   0.8079   1.6343   14.000   5.1240   11.162   4.5780 2.837703 6.871208 
1 1 1  -38    5   15 o   51.648   1.9485   28.629   1.3683   23.172   2.9737   33.279   2.5344   46.557   3.1936   56.738   2.2334 -10.18073 3.897057 
1 1 1  -38    5   16 o   42.562   2.4732   20.048   1.4391   15.996   3.0382   23.694   2.7341   37.854   4.0130   47.270   2.8920 -9.415966 4.946480 
1 1 1  -38    5   17 o   24.626   3.0633   6.9024   1.0378   5.7569   1.9722   8.1746   2.1903   22.141   4.6063   27.111   4.0396 -4.969654 6.126677 
1 1 1  -38    5   18 o   14.613   4.0622   2.2757   1.2282   2.2333   2.5098   2.3163   2.4054   14.593   5.7867   14.633   5.7024 -0.3987122E-01 8.124305 
1 1 1  -38    5   19 o   20.597   4.0434   5.4939   1.2287   6.9151   2.6450   4.2609   2.2948   23.097   5.7431   18.097   5.6934 4.999584 8.086843 
1 1 1  -38    5   20 f   55.729   1.9571   33.021   1.5364   35.383   3.0259   30.585   3.1212   57.933   2.6115   53.524   2.9157 4.409626 3.914238 
1 1 1  -38    5   21 o   9.6454   3.0922  -0.3101   0.8680  -0.0922   2.1228  -0.4608   1.4684   10.674   4.7877   8.6174   3.9146 2.056179 6.184348 
1 1 1  -38    5   22 o   10.761   3.2421   0.6473   0.8649   0.5837   1.6343   0.7188   1.8371   10.463   4.4524   11.059   4.7138 -0.5964766 6.484165 
1 1 1  -38    6    1 o   26.062   3.8789   7.9174   1.3472   6.8751   2.3040   9.3850   3.2440   24.407   4.8925   27.717   6.0206 -3.309998 7.757882 
1 1 1  -38    6    2 o   53.490   2.2244   30.115   1.6779   30.880   3.2532   29.301   3.4652   54.315   2.9948   52.666   3.2898 1.649345 4.448780 
1 1 1  -38    6    3 o   50.809   2.2799   27.141   1.6302   31.420   3.4314   23.267   3.1058   54.686   3.1374   46.932   3.3088 7.753742 4.559765 
1 1 1  -38    6    4 o   87.592   2.1472   80.386   2.6578   82.704   5.2685   78.026   5.3637   88.965   2.9610   86.220   3.1105 2.744759 4.294472 
1 1 1  -38    6    5 o   74.269   1.9905   57.389   2.0786   57.707   4.4329   57.108   3.9137   74.283   2.9838   74.255   2.6353 0.2790833E-01 3.980968 
1 1 1  -38    6    6 o   32.389   3.1442   11.257   1.3952   14.159   3.4406   9.2774   2.3470   35.520   4.8432   29.257   4.0110 6.262840 6.288460 
1 1 1  -38    6    7 o   67.279   2.3299   47.703   2.2019   50.620   4.7923   45.223   4.0735   68.970   3.4742   65.588   3.1053 3.382027 4.659719 
1 1 1  -38    6    8 o   26.185   3.9455   8.1266   1.3990   7.1147   2.4945   9.4187   3.1857   24.559   5.2338   27.812   5.9055 -3.253036 7.891025 
1 1 1  -38    6    9 o   34.522   3.1874   13.074   1.5338   15.928   3.5297   10.881   2.7126   37.659   4.6864   31.384   4.3216 6.274818 6.374828 
1 1 1  -38    6   10 o   25.215   4.2898   7.8897   1.5304   10.565   3.3208   5.6033   2.8385   29.446   5.8465   20.983   6.2792 8.462902 8.579672 
1 1 1  -38    6   11 o   23.790   3.7861   7.0494   1.2585   4.7555   3.0044   8.7030   2.1658   19.275   6.5346   28.305   3.8258 -9.030245 7.572195 
1 1 1  -38    6   12 o   59.121   2.8628   40.699   1.9102   30.726   5.4221   46.123   2.9491   51.297   5.2850   66.946   2.2026 -15.64902 5.725608 
1 1 1  -38    6   13 o   32.834   2.1920   11.441   1.0119   10.924   2.1135   11.916   1.9415   31.997   3.3027   33.671   2.8830 -1.674084 4.384003 
1 1 1  -38    6   14 o   20.319   3.7551   5.0524   1.0790   4.8384   2.5436   5.2101   1.8739   19.493   5.9666   21.144   4.5612 -1.650883 7.510263 
1 1 1  -38    6   15 o   54.437   1.9019   31.106   1.4517   31.319   3.1396   30.923   2.7003   54.415   2.8849   54.459   2.4792 -0.4467773E-01 3.803788 
1 1 1  -38    6   16 o   14.024   3.5321   1.9899   0.9433   3.6649   2.0244   0.5284   1.7664   17.172   5.3366   10.876   4.6287 6.295563 7.064284 
1 1 1  -38    6   17 o   25.927   3.4791   7.9226   1.2187   8.7890   2.7003   7.2100   2.2211   27.020   5.1816   24.833   4.6441 2.187357 6.958203 
1 1 1  -38    6   18 o   25.104   3.4922   8.0141   1.2323   3.6465   2.5405   12.128   2.3931   16.922   5.9884   33.287   3.5947 -16.36443 6.984409 
1 1 1  -38    6   19 o   8.9722   3.0151  -2.3318   0.9011  -4.2455   1.4408   0.8632   2.4054   5.5478   2.7979   12.397   5.3419 -6.848745 6.030272 
1 1 1  -38    6   20 o   10.807   3.4395  -0.2165   1.1086  -0.6052   2.1289   0.2058   2.3132   10.179   4.6490   11.436   5.0701 -1.257092 6.878942 
1 1 1  -38    6   21 o   24.553   3.1336   7.1435   1.0478   6.9949   2.0490   7.2991   2.1443   24.339   4.3678   24.767   4.4944 -0.4278812 6.267148 
1 1 1  -38    7    1 o   23.066   4.1660   6.5302   1.3465   6.5372   3.1150   6.5249   2.3716   22.602   6.5265   23.530   5.1795 -0.9277821 8.331989 
1 1 1  -38    7    2 o   19.275   3.8298   4.4660   1.1096   3.5574   2.3286   5.2931   2.1197   17.318   5.7529   21.232   5.0571 -3.914162 7.659615 
1 1 1  -38    7    3 o   23.986   4.6192   7.3105   1.6086   7.1516   3.1703   7.4742   3.2655   23.749   6.4913   24.224   6.5734 -0.4755363 9.238308 
1 1 1  -38    7    4 o   37.668   3.0762   15.642   1.6308   14.395   3.3147   16.850   3.2102   35.979   4.6064   39.357   4.0784 -3.377514 6.152393 
1 1 1  -38    7    5 o   34.422   3.4914   13.661   1.5958   10.131   3.2195   17.129   3.1642   29.091   5.7378   39.753   3.9798 -10.66193 6.982897 
1 1 1  -38    7    6 o   26.717   3.8777   8.2863   1.3638   9.8703   3.3884   7.2192   2.2825   28.308   6.1568   25.126   4.7160 3.182041 7.755420 
1 1 1  -38    7    7 o   38.389   2.5597   15.820   1.3828   15.117   2.8723   16.472   2.6665   37.406   3.8394   39.373   3.3862 -1.967049 5.119333 
1 1 1  -38    7    8 o   46.153   2.5727   22.880   1.6774   22.582   3.4253   23.166   3.2870   45.766   3.7421   46.539   3.5315 -0.7725525 5.145374 
1 1 1  -38    7    9 o   13.019   4.1845  -0.4429   1.6587  -0.4884   3.0136  -0.3871   3.6895   12.415   5.6296   13.622   6.1925 -1.206806 8.369008 
1 1 1  -38    7   10 o   12.765   3.9080   0.1274   1.3788  -1.8770   3.0874   1.7449   2.4914   11.392   5.3424   14.138   5.7052 -2.746618 7.816022 
1 1 1  -38    7   11 o   44.898   3.3700   23.562   1.6811   20.214   5.0534   25.230   2.5190   40.515   6.2366   49.281   2.5558 -8.766441 6.739934 
1 1 1  -38    7   12 o   19.138   4.2101   4.4270   1.2203   2.8385   4.4575   5.0258   1.6804   17.194   7.3362   21.082   4.1327 -3.887709 8.420187 
1 1 1  -38    7   13 o   41.026   2.1989   17.675   1.2593   15.974   2.2518   19.833   2.8570   38.968   2.8892   43.084   3.3155 -4.115997 4.397786 
1 1 1  -38    7   14 o   19.241   4.0566   4.6675   1.1868   4.4636   2.5774   4.8415   2.1995   18.681   6.0511   19.801   5.4045 -1.120205 8.113255 
1 1 1  -38    7   15 o   48.502   1.8339   24.407   1.2460   21.277   2.2518   28.284   2.7894   45.139   2.4943   51.866   2.6890 -6.726940 3.667725 
1 1 1  -38    7   16 o   12.074   3.5264   0.7957   1.0282  -0.4608   2.0797   2.0244   2.0337   10.321   4.6786   13.828   5.2775 -3.506660 7.052725 
1 1 1  -38    7   17 f   19.837   3.8386   4.9144   1.1412   6.2669   2.2917   3.5727   2.2733   22.716   5.1604   16.959   5.6842 5.757483 7.677231 
1 1 1  -38    7   18 o   20.972   3.3675   5.2900   1.0405   2.9460   1.9845   7.8735   2.1873   15.540   5.3109   26.404   4.1419 -10.86393 6.735039 
1 1 1  -38    7   19 o   37.420   2.5794   15.563   1.3473   13.855   2.8047   17.142   2.5928   35.073   3.9984   39.767   3.2599 -4.693893 5.158884 
1 1 1  -38    7   20 o   26.512   3.0403   8.3527   1.0466   6.3683   2.3009   10.009   1.9200   22.581   5.1990   30.443   3.1535 -7.861547 6.080608 
1 1 1  -38    7   21 o   19.544   3.6786   4.8021   1.0078   5.5296   2.4269   4.2854   1.7234   20.367   5.7225   18.721   4.6240 1.645535 7.357188 
1 1 1  -38    8    1 o   16.601   3.8619   2.9496   1.1438   0.9001   2.1350   5.3146   2.4637   12.390   5.1711   20.813   5.7373 -8.422634 7.723817 
1 1 1  -38    8    2 o   51.184   2.2991   27.482   1.6347   30.115   3.7571   25.455   2.8938   53.073   3.5395   49.294   2.9353 3.778694 4.598248 
1 1 1  -38    8    3 f   49.593   2.6155   26.433   1.8334   26.407   3.7325   26.459   3.6035   49.501   3.7701   49.684   3.6264 -0.1830330 5.231073 
1 1 1  -38    8    4 o   52.370   2.5705   29.382   1.8999   29.940   3.9629   28.868   3.6495   52.727   3.7579   52.013   3.5083 0.7135086 5.140997 
1 1 1  -38    8    5 o   21.459   4.3966   5.6025   1.4843   8.8443   3.3147   2.9737   2.6880   26.564   6.3218   16.355   6.1118 10.20930 8.793166 
1 1 1  -38    8    6 o   25.663   3.5635   7.6734   1.2460   8.1869   2.5405   7.1793   2.4453   26.580   4.9635   24.747   5.1146 1.832994 7.127090 
1 1 1  -38    8    7 o   26.509   3.7440   8.3022   1.3535   8.4603   2.7587   8.1500   2.6573   26.719   5.3511   26.299   5.2378 0.4202251 7.487923 
1 1 1  -38    8    8 o   25.649   4.1343   8.1814   1.5674   4.6971   3.1150   11.710   3.1549   19.220   6.6474   32.078   4.9176 -12.85777 8.268645 
1 1 1  -38    8    9 o   37.149   2.9145   15.164   1.5297   15.136   2.9860   15.194   3.1365   37.200   4.0134   37.098   4.2273 0.1018944 5.828992 
1 1 1  -38    8   10 f   16.276   4.7553   2.0366   1.7741   5.3914   4.2516  -0.3656   3.0443   20.012   7.6327   12.540   5.6738 7.471726 9.510545 
1 1 1  -38    8   11 o   23.255   3.5970   7.1854   1.3930  -0.1751   3.9137   11.253   2.1627   14.028   6.3774   32.481   3.3292 -18.45275 7.194070 
1 1 1  -38    8   12 o   33.407   3.8788   12.927   1.3192   14.030   4.5834   12.482   1.8524   32.237   7.2805   34.577   2.6787 -2.339943 7.757609 
1 1 1  -38    8   13 o   15.574   3.8771   2.7794   1.0734   2.0152   2.0613   3.6096   2.2395   13.978   5.3195   17.171   5.6418 -3.192917 7.754138 
1 1 1  -38    8   14 o   37.762   2.0435   15.243   1.0447   16.309   1.8432   13.849   2.4115   39.664   2.3235   35.861   3.3623 3.802113 4.087021 
1 1 1  -38    8   15 o   20.274   3.6486   4.9626   1.0183   4.2854   1.7295   5.9320   2.4760   18.973   4.5992   21.576   5.6654 -2.602877 7.297183 
1 1 1  -38    8   16 o   42.517   2.2485   19.354   1.3491   19.759   2.6266   18.927   2.7740   43.088   3.0479   41.947   3.3066 1.141037 4.497031 
1 1 1  -38    8   17 o   18.321   3.7367   4.1513   1.0151   4.2332   1.8033   4.0458   2.3224   18.780   4.7860   17.861   5.7399 0.9191532 7.473463 
1 1 1  -38    8   18 o   14.031   3.7381   1.8229   1.1015  -0.0276   2.1105   3.8431   2.3040   10.801   4.8111   17.261   5.7225 -6.459743 7.476165 
1 1 1  -38    8   19 o   14.603   3.8388   2.3951   1.0341   1.4899   1.7695   3.6680   2.4883   12.411   4.8785   16.796   5.9282 -4.385369 7.677505 
1 1 1  -38    8   20 o   25.430   3.7843   8.1897   1.3390   6.4666   2.7832   9.7874   2.5805   21.820   6.1274   29.040   4.4430 -7.219755 7.568685 
1 1 1  -38    8   21 o   56.479   1.9680   34.341   1.5501   29.537   3.1918   38.876   3.0136   52.237   3.0551   60.721   2.4815 -8.483746 3.935957 
1 1 1  -38    9    1 o   36.584   2.7196   14.200   1.3776   18.844   3.2410   10.767   2.3962   41.636   3.8920   31.533   3.7995 10.10346 5.439113 
1 1 1  -38    9    2 o   12.305   3.9985  -0.9987   1.5900  -0.6236   2.9676  -1.4316   3.4253   12.219   5.5546   12.390   5.7530 -0.1707239 7.996949 
1 1 1  -38    9    3 o   40.368   2.6085   17.538   1.4863   17.716   3.0874   17.372   2.8662   40.466   3.8148   40.269   3.5588 0.1966476 5.217006 
1 1 1  -38    9    4 o   37.382   3.1573   15.597   1.6540   14.208   3.4222   16.896   3.2010   35.447   4.8273   39.317   4.0708 -3.870308 6.314593 
1 1 1  -38    9    5 o   26.235   3.3513   7.8406   1.2146   7.5264   2.4730   8.1439   2.3869   25.374   5.0522   27.096   4.4046 -1.722160 6.702605 
1 1 1  -38    9    6 o   17.124   4.0890   2.9549   1.3916  -0.2488   2.8785   5.9535   2.6941   12.400   5.5684   21.849   5.9894 -9.448416 8.177977 
1 1 1  -38    9    7 o   37.655   2.9089   15.511   1.5438   16.647   3.2932   14.509   2.9061   38.846   4.2388   36.464   3.9849 2.381557 5.817795 
1 1 1  -38    9    8 o   18.859   4.0237   4.1381   1.3668   7.0011   2.5928   0.9462   2.8907   24.060   5.5048   13.657   5.8701 10.40318 8.047378 
1 1 1  -38    9    9 o   16.884   4.0238   3.1030   1.2918   5.3176   2.4515   0.6359   2.7310   20.736   5.7260   13.032   5.6548 7.703246 8.047624 
1 1 1  -38    9   10 o   22.179   3.9352   6.4391   1.2477   2.6112   4.2670   8.0210   1.7633   16.870   7.1872   27.488   3.2075 -10.61773 7.870451 
1 1 1  -38    9   11 o   22.357   4.1887   6.3185   1.2470   5.0104   4.3131   6.8506   1.7541   19.449   7.6244   25.264   3.4715 -5.814901 8.377483 
1 1 1  -38    9   12 f   11.589   3.6882  -0.2862   1.2580  -0.3533   2.7709  -0.2304   2.3040   11.993   5.4202   11.185   5.0033 0.8072147 7.376432 
1 1 1  -38    9   13 o   25.488   3.2286   7.4558   1.1396   7.0810   2.2610   7.8367   2.2979   24.571   4.7711   26.405   4.3512 -1.833563 6.457299 
1 1 1  -38    9   14 o   16.492   3.6335   2.9910   1.0226   0.8632   1.8033   5.7784   2.3624   11.500   4.7730   21.485   5.4796 -9.984176 7.266901 
1 1 1  -38    9   15 o   35.458   2.7856   14.032   1.3823   12.055   2.7832   15.984   2.7464   32.662   4.2606   38.254   3.5896 -5.591846 5.571175 
1 1 1  -38    9   16 o   9.1609   3.0216  -0.9732   0.8284  -1.5698   1.2964   0.0829   2.2948   6.8828   3.2988   11.439   5.0635 -4.556164 6.043255 
1 1 1  -38    9   17 o   10.241   3.0519  -1.1970   0.9498   1.9661   1.7940  -4.7555   2.0183   13.472   5.0013   7.0093   3.4992 6.462724 6.103891 
1 1 1  -38    9   18 o   17.610   4.0208   3.9978   1.1537   3.1703   2.2303   4.8845   2.3900   15.913   5.6129   19.306   5.7587 -3.392393 8.041570 
1 1 1  -38    9   19 o   52.816   1.9626   29.437   1.4499   27.593   2.6296   31.703   3.2317   51.203   2.5679   54.430   2.9687 -3.226658 3.925211 
1 1 1  -38    9   20 o   11.998   3.6198   0.8135   1.0873   0.0891   2.0398   1.6404   2.3286   10.722   4.7566   13.273   5.4577 -2.550395 7.239550 
1 1 1  -38    9   21 o   28.356   2.6286   9.1309   1.0312   7.8305   2.1688   10.310   1.9661   26.003   4.1704   30.710   3.2010 -4.707359 5.257284 
1 1 1  -38   10    1 o   34.323   3.1146   13.157   1.5018   14.110   2.9215   12.150   3.0904   35.859   4.0735   32.787   4.7128 3.071930 6.229296 
1 1 1  -38   10    2 o   46.485   2.4623   23.236   1.6032   25.077   3.0812   21.240   3.3423   48.680   3.1648   44.291   3.7732 4.389149 4.924690 
1 1 1  -38   10    3 o   15.243   4.1596   2.3509   1.2778   3.2379   2.7064   1.5575   2.4207   16.707   6.1537   13.779   5.5982 2.927495 8.319111 
1 1 1  -38   10    4 o   11.305   3.7329  -1.0873   1.2901  -0.9708   1.9784  -1.3056   3.7079   9.6717   4.4442   12.938   5.9989 -3.265970 7.465804 
1 1 1  -38   10    5 o   21.298   4.5407   5.7356   1.4537   7.0441   3.3761   4.7462   2.5528   23.089   6.8357   19.508   5.9787 3.581244 9.081337 
1 1 1  -38   10    6 o   14.094   4.0964   1.2551   1.3668  -0.3901   2.6388   3.0228   2.8355   11.777   5.3079   16.411   6.2408 -4.633973 8.192795 
1 1 1  -38   10    7 o   16.518   4.2094   3.1243   1.2685   4.1564   2.7034   2.2118   2.3900   18.290   6.1986   14.745   5.6969 3.544511 8.418894 
1 1 1  -38   10    8 o   29.712   4.1049   10.733   1.6457   11.333   3.6434   10.239   3.0013   30.040   6.2692   29.385   5.3007 0.6546822 8.209764 
1 1 1  -38   10    9 o   24.429   3.9873   7.2739   1.3195   7.4373   3.1273   7.1547   2.2825   24.022   6.3944   24.835   4.7652 -0.8131123 7.974672 
1 1 1  -38   10   10 o   16.267   4.0769   2.8905   1.0954   2.1443   3.7816   3.1949   1.5421   15.961   6.7820   16.573   4.5262 -0.6115446 8.153702 
1 1 1  -38   10   11 o   19.300   4.2673   3.9210   1.0440   8.3128   3.7908   2.2518   1.4408   24.515   7.2390   14.085   4.5204 10.43013 8.534501 
1 1 1  -38   10   12 o   16.426   3.8343   2.8996   1.2259  -0.0645   3.1150   4.8230   2.0214   12.827   5.7748   20.024   5.0459 -7.197298 7.668682 
1 1 1  -38   10   13 o   18.564   3.9885   4.3273   1.1296   4.5650   2.5037   4.1318   2.0582   18.839   5.9502   18.290   5.3129 0.5493660 7.976936 
1 1 1  -38   10   14 o   28.202   2.8696   8.8155   1.0698   5.4989   1.8801   13.194   2.4822   21.643   4.4935   34.761   3.5704 -13.11777 5.739237 
1 1 1  -38   10   15 o   37.918   2.4556   15.708   1.2808   11.280   2.4699   20.478   2.6604   31.966   3.8633   43.870   3.0321 -11.90396 4.911128 
1 1 1  -38   10   16 o   37.455   2.3757   14.784   1.2285   10.724   2.1381   20.266   2.8877   31.520   3.3916   43.390   3.3276 -11.86950 4.751414 
1 1 1  -38   10   17 o   36.370   2.6810   14.889   1.3334   12.098   2.8293   17.378   2.5221   32.526   4.3493   40.214   3.1358 -7.688442 5.361929 
1 1 1  -38   10   18 o   19.065   3.7256   4.6038   1.0475   5.2500   2.0890   3.9537   2.1012   20.542   5.1014   17.588   5.4310 2.953556 7.451216 
1 1 1  -38   10   19 o   31.352   2.6452   10.937   1.1719   10.580   2.3562   11.290   2.3316   30.768   3.8291   31.936   3.6505 -1.168564 5.290325 
1 1 1  -38   10   20 f   17.727   3.9219   4.1283   1.1004   4.4114   2.0152   3.7878   2.4238   18.579   5.2128   16.876   5.8610 1.703074 7.843796 
1 1 1  -38   11    1 o   15.664   4.1900   2.6717   1.2642   2.8262   2.2180   2.4668   2.9399   15.702   5.5914   15.626   6.2419 0.7613945E-01 8.380024 
1 1 1  -38   11    2 o   15.907   4.3317   2.5462   1.4307   1.0107   2.7924   4.1595   2.9338   13.565   5.7977   18.249   6.4374 -4.684116 8.663354 
1 1 1  -38   11    3 o   15.805   4.3198   2.5095   1.4133   4.0090   2.9399   1.1213   2.7218   18.012   6.4350   13.599   5.7649 4.413207 8.639614 
1 1 1  -38   11    4 o   47.064   2.7662   24.150   1.8393   23.959   3.7601   24.333   3.6004   46.773   4.0195   47.355   3.8014 -0.5820160 5.532400 
1 1 1  -38   11    5 o   39.662   2.8405   17.110   1.5602   18.315   3.5912   16.183   2.7587   40.515   4.4319   38.809   3.5541 1.705395 5.681005 
1 1 1  -38   11    6 o   11.465   3.5950  -0.5218   1.1636  -2.1412   2.0644   1.5698   2.6665   8.8262   4.2140   14.104   5.8257 -5.277457 7.190076 
1 1 1  -38   11    7 o   34.858   3.2324   13.551   1.5764   15.200   3.5359   12.223   2.8447   36.522   4.8407   33.194   4.2849 3.327881 6.464747 
1 1 1  -38   11    8 o   22.999   4.1476   6.6803   1.3320   5.8614   3.3915   7.2100   2.1934   20.920   6.9428   25.079   4.5397 -4.159298 8.295294 
1 1 1  -38   11    9 o   15.756   4.5424   2.4057   1.4949   3.3362   3.9414   1.8371   2.4084   17.384   7.1163   14.128   5.6473 3.256238 9.084830 
1 1 1  -38   11   10 o   20.929   3.6451   5.4894   1.2505   1.6251   3.1365   8.0517   2.0797   14.684   6.2050   27.174   3.8267 -12.48943 7.290104 
1 1 1  -38   11   11 o   19.036   3.5799   4.1969   0.8956   4.9674   2.6081   3.7939   1.3640   19.716   6.0432   18.356   3.8396 1.360193 7.159756 
1 1 1  -38   11   12 o   21.438   4.6512   5.1309   1.2907   11.431   4.5220   2.6143   1.8063   27.910   7.8014   14.965   5.0669 12.94430 9.302424 
1 1 1  -38   11   13 o   28.877   3.0154   9.5623   1.1588   10.303   2.1074   8.6569   2.5743   30.842   3.4164   26.911   4.9698 3.930868 6.030794 
1 1 1  -38   11   14 o   20.462   3.5147   5.0074   0.9926   4.2516   1.7510   5.9965   2.2917   18.873   4.6607   22.051   5.2621 -3.178291 7.029346 
1 1 1  -38   11   15 o   18.718   3.8530   4.3704   1.1349   2.9399   2.3378   5.7201   2.2057   15.757   5.7274   21.679   5.1554 -5.922444 7.705982 
1 1 1  -38   11   16 o   29.725   2.7886   9.8389   1.1610   10.073   2.1811   9.5723   2.4822   30.359   3.5922   29.091   4.2662 1.267427 5.577115 
1 1 1  -38   11   17 o   28.738   3.4209   10.248   1.2714   6.0826   2.6235   14.165   2.4668   21.450   5.9237   36.026   3.4237 -14.57574 6.841884 
1 1 1  -38   11   18 o   36.717   2.3996   14.722   1.2215   10.912   2.3071   19.010   2.5958   31.395   3.6743   42.040   3.0874 -10.64491 4.799173 
1 1 1  -38   11   19 o   17.646   4.0611   4.0913   1.1610   4.3899   2.3900   3.8093   2.2579   18.186   5.8207   17.105   5.6649 1.081579 8.122290 
1 1 1  -38   11   20 o   18.588   3.6997   4.4413   1.1172   2.1750   2.2057   6.7676   2.2641   13.886   5.4505   23.291   5.0044 -9.404239 7.399455 
1 1 1  -38   12    1 f   17.631   4.4427   3.6411   1.4876   1.7603   3.0751   5.4036   2.8815   14.812   6.1955   20.450   6.3691 -5.637894 8.885418 
1 1 1  -38   12    2 o   13.351   4.0653   0.7443   1.3486   2.2303   3.2164  -0.3287   2.3224   15.553   6.4080   11.149   5.0044 4.403620 8.130548 
1 1 1  -38   12    3 o   17.207   4.2864   3.5595   1.3138   4.0796   2.4392   2.9522   2.8477   18.168   5.8868   16.247   6.2321 1.920708 8.572858 
1 1 1  -38   12    4 o   18.052   4.6743   4.0410   1.5598   4.1533   3.1242   3.9291   3.1150   18.230   6.6216   17.874   6.5992 0.3556175 9.348566 
1 1 1  -38   12    5 o   48.380   2.5072   25.190   1.7019   24.785   3.6342   25.547   3.2010   47.757   3.8049   49.002   3.2662 -1.245598 5.014493 
1 1 1  -38   12    6 o   14.968   4.0747   2.3320   1.2159   2.6542   2.5160   2.0306   2.3531   15.557   5.8896   14.379   5.6326 1.177942 8.149469 
1 1 1  -38   12    7 o   15.702   4.0508   2.1363   1.3825  -1.0322   3.0689   4.7339   2.5160   11.982   5.5181   19.421   5.9319 -7.439438 8.101685 
1 1 1  -38   12    8 o   54.010   2.5299   31.145   1.9101   35.356   4.3131   27.799   3.4283   57.024   3.7818   50.995   3.3614 6.028637 5.059790 
1 1 1  -38   12    9 o   36.165   2.8607   14.991   1.2657   11.873   3.2717   16.957   2.0644   31.961   5.1182   40.370   2.5568 -8.408796 5.721337 
1 1 1  -38   12   10 o   29.419   3.5161   10.279   1.2395   9.2252   3.3362   10.903   1.9722   26.769   6.3243   32.069   3.0749 -5.300428 7.032206 
1 1 1  -38   12   11 o   18.931   4.5321   3.9956   1.1329   7.8920   4.2455   2.5774   1.5452   22.999   7.7680   14.863   4.6711 8.136479 9.064220 
1 1 1  -38   12   12 o   16.517   4.9103   2.9273   1.8930   3.9905   4.4636   2.1443   3.2870   17.850   7.4651   15.184   6.3810 2.665424 9.820601 
1 1 1  -38   12   13 o   32.457   2.5305   11.380   1.1462   10.076   2.0429   13.047   2.6112   30.536   3.3451   34.378   3.7978 -3.842112 5.060929 
1 1 1  -38   12   14 f   9.3571   3.0331  -1.0218   0.9343  -2.1596   1.9046   0.0737   1.8340   8.2962   3.9816   10.418   4.5767 -2.121928 6.066269 
1 1 1  -38   12   15 o   11.353   3.3686   0.7383   0.9072   0.7250   1.9845   0.7496   1.6712   11.642   4.9283   11.064   4.5937 0.5775127 6.737206 
1 1 1  -38   12   16 o   24.566   3.3937   7.5735   1.1174   4.5865   2.4576   10.064   2.0490   18.688   5.8944   30.443   3.3653 -11.75499 6.787407 
1 1 1  -38   12   17 o   29.792   2.4966   9.7448   1.0463   8.3681   2.0214   11.222   2.1688   27.499   3.6753   32.084   3.3799 -4.585146 4.993153 
1 1 1  -38   12   18 o   38.576   2.2603   16.260   1.2062   14.054   2.5620   18.223   2.2794   35.697   3.5886   41.455   2.7493 -5.757603 4.520681 
1 1 1  -38   12   19 o   39.718   1.9641   16.717   1.0984   14.718   2.0552   19.013   2.3593   37.192   2.7629   42.244   2.7924 -5.052147 3.928261 
1 1 1  -38   12   20 o   14.604   3.6361   2.4502   1.0408   0.6666   2.6419   3.6096   1.7172   12.280   5.4346   16.929   4.8321 -4.649078 7.272198 
1 1 1  -38   13    1 o   13.625   4.0246   1.2198   1.2903   2.4177   2.8477   0.2273   2.3593   15.411   6.1474   11.839   5.1961 3.572104 8.049206 
1 1 1  -38   13    2 o   33.892   3.1471   13.015   1.4699   14.770   2.7832   11.050   3.1150   36.857   3.7757   30.927   5.0361 5.930172 6.294274 
1 1 1  -38   13    3 o   16.617   3.7049   2.7146   1.2296  -0.8202   2.6327   5.8122   2.3071   11.311   5.1677   21.923   5.3103 -10.61252 7.409732 
1 1 1  -38   13    4 o   44.959   2.5680   22.076   1.5508   20.171   3.6372   23.492   2.7034   42.612   4.2679   47.307   2.8572 -4.695210 5.136024 
1 1 1  -38   13    5 o   15.941   4.3330   2.8055   1.3694   2.6419   2.5498   2.9952   2.9583   15.534   5.9150   16.347   6.3335 -0.8124485 8.666056 
1 1 1  -38   13    6 o   31.002   4.0033   11.725   1.6860   9.4372   3.4683   13.889   3.2809   27.017   6.4901   34.987   4.6888 -7.969404 8.006647 
1 1 1  -38   13    7 o   17.628   4.2528   3.3970   1.3623   6.6847   3.1365   0.8724   2.4084   22.528   6.5632   12.727   5.4103 9.801277 8.505678 
1 1 1  -38   13    8 o   46.347   2.8423   23.553   1.8502   25.307   4.0366   22.069   3.4161   47.703   4.2310   44.991   3.7964 2.711823 5.684528 
1 1 1  -38   13    9 o   17.926   4.1590   3.9488   1.1788   4.1626   3.0689   3.8154   1.9139   18.079   6.5631   17.773   5.1103 0.3053894 8.318070 
1 1 1  -38   13   10 f   16.416   4.4890   2.9481   1.2929   3.1580   4.6080   2.8662   1.7971   17.288   7.4204   15.544   5.0539 1.744465 8.977968 
1 1 1  -38   13   11 o   12.078   3.5450  -0.2807   1.1016  -7.0595   4.4667   1.9384   1.4623   10.966   5.4331   13.189   4.5551 -2.223530 7.089967 
1 1 1  -38   13   12 o   15.299   4.3904   2.3474   1.3839   1.8463   4.3592   2.5805   2.0275   15.734   6.9699   14.864   5.3406 0.8699703 8.780759 
1 1 1  -38   13   13 o   14.677   3.8739   2.4091   1.0849   2.6542   2.0337   2.1289   2.3255   15.059   5.3549   14.294   5.5995 0.7651777 7.747832 
1 1 1  -38   13   14 o   21.666   3.8117   5.7974   1.1640   6.3898   2.4238   5.2500   2.2395   22.750   5.4006   20.582   5.3804 2.168346 7.623360 
1 1 1  -38   13   15 o   46.830   1.9271   23.111   1.2719   20.361   2.4607   26.054   2.6327   43.877   2.8041   49.783   2.6442 -5.906326 3.854132 
1 1 1  -38   13   16 o   17.545   3.5132   3.8014   1.0677   1.1796   2.5037   5.7508   1.8616   12.948   5.5106   22.141   4.3593 -9.193170 7.026331 
1 1 1  -38   13   17 o   18.478   3.8079   4.3344   1.0503   3.8277   1.9476   4.9275   2.2794   17.446   5.1974   19.510   5.5667 -2.063311 7.615819 
1 1 1  -38   13   18 o   34.464   3.0784   13.955   1.3800   9.1023   2.6911   19.062   2.8324   27.177   5.1382   41.751   3.3920 -14.57417 6.156826 
1 1 1  -38   13   19 o   13.640   3.6441   2.0432   0.9512   1.2564   1.6742   3.0781   2.2026   11.743   4.7025   15.538   5.5681 -3.794492 7.288119 
1 1 1  -38   14    1 f   33.688   3.0112   12.664   1.4344   12.945   2.9030   12.389   2.8355   34.055   4.2623   33.322   4.2547 0.7331810 6.022421 
1 1 1  -38   14    2 o   13.849   4.1667   1.0975   1.4605   0.0154   2.9614   2.1504   2.8815   12.673   5.6705   15.025   6.1067 -2.352208 8.333475 
1 1 1  -38   14    3 o   14.378   4.2703   1.5256   1.4812   0.7956   2.9215   2.2764   3.0044   13.431   5.8385   15.325   6.2332 -1.894062 8.540508 
1 1 1  -38   14    4 o   20.808   4.1230   5.4319   1.3631   7.9534   2.7525   2.9583   2.7003   25.516   5.5487   16.101   6.0998 9.414595 8.245955 
1 1 1  -38   14    5 o   51.753   2.6990   29.364   1.9275   27.802   4.2916   30.637   3.4990   49.916   4.2988   53.590   3.2646 -3.674103 5.397921 
1 1 1  -38   14    6 o   17.243   4.3248   3.4814   1.3104   5.4036   3.0996   2.0736   2.2702   20.190   6.6374   14.295   5.5463 5.894559 8.649629 
1 1 1  -38   14    7 o   27.802   3.4802   8.6948   1.3016   12.045   3.2348   6.4389   2.1780   32.204   5.0223   23.399   4.8190 8.805138 6.960391 
1 1 1  -38   14    8 o   26.035   4.4124   8.7428   1.6059   8.8750   3.2133   8.6108   3.2102   26.276   6.2061   25.795   6.2740 0.4805698 8.824867 
1 1 1  -38   14    9 o   28.982   3.7036   10.557   1.2758   7.9841   3.3976   12.104   2.0429   24.206   6.7611   33.757   3.0258 -9.551050 7.407273 
1 1 1  -38   14   10 o   20.027   4.2885   5.0858   1.2009   4.9459   4.3284   5.1395   1.6620   18.841   7.5542   21.214   4.0620 -2.373558 8.577030 
1 1 1  -38   14   11 o   18.624   4.8034   4.2778   1.3378   6.6048   5.0842   3.4468   1.8155   20.440   8.1907   16.807   5.0203 3.633253 9.606799 
1 1 1  -38   14   12 o   22.048   4.0888   6.4507   1.3385   3.8922   4.1380   7.6739   1.9784   17.662   7.2711   26.434   3.7422 -8.771601 8.177585 
1 1 1  -38   14   13 o   10.604   3.2101   0.3169   0.8382  -0.3011   1.4561   1.1551   1.9753   8.9016   3.9798   12.306   5.0378 -3.404747 6.420136 
1 1 1  -38   14   14 o   14.873   3.6368   2.3352   1.0550   0.3625   2.3194   3.9813   1.9354   11.764   5.1576   17.983   5.1288 -6.218463 7.273630 
1 1 1  -38   14   15 o   49.351   1.8350   25.489   1.2729   23.467   2.3501   27.878   2.7771   47.330   2.4827   51.371   2.7030 -4.041386 3.670087 
1 1 1  -38   14   16 o   42.568   2.2846   19.748   1.3385   18.318   2.9798   20.914   2.4299   40.699   3.6609   44.438   2.7341 -3.739479 4.569156 
1 1 1  -38   14   17 o   11.033   3.3614   0.5075   0.9522   0.6267   1.8493   0.3809   1.9630   11.093   4.7290   10.973   4.7782 0.1198759 6.722700 
1 1 1  -38   14   18 o   20.972   3.9123   5.7154   1.1750   5.5849   2.2487   5.8583   2.4607   20.872   5.3596   21.071   5.7008 -0.1990604 7.824611 
1 1 1  -38   14   19 o   34.873   2.4679   13.237   1.1497   12.033   1.8893   15.108   2.9368   33.495   2.8202   36.251   4.0507 -2.756203 4.935748 
1 1 1  -38   15    1 o   24.837   4.1166   7.7188   1.4082   6.7000   2.5436   8.9825   3.1549   23.199   5.5486   26.475   6.0826 -3.276024 8.233165 
1 1 1  -38   15    2 o   49.959   2.6049   27.072   1.8213   29.083   4.0427   25.424   3.3147   51.343   3.9370   48.574   3.4120 2.769138 5.209747 
1 1 1  -38   15    3 o   33.898   3.2832   12.926   1.5330   14.835   3.6465   11.542   2.6450   35.562   5.1269   32.234   4.1028 3.328014 6.566486 
1 1 1  -38   15    4 o   14.698   4.1851   2.0287   1.3579   2.6819   2.4883   1.2442   2.9891   15.441   5.8538   13.956   5.9827 1.484574 8.370179 
1 1 1  -38   15    5 o   13.878   4.1471   1.1837   1.4131  -0.1444   2.6235   2.7341   3.0628   11.860   5.3212   15.895   6.3623 -4.035069 8.294217 
1 1 1  -38   15    6 f   21.511   4.3661   6.0109   1.4257   7.6708   2.9829   4.4913   2.7310   24.399   6.1184   18.623   6.2302 5.775509 8.732174 
1 1 1  -38   15    7 o   14.088   3.9362   1.2665   1.2117  -0.9492   2.0613   4.4267   2.9399   9.7986   4.5163   18.378   6.4480 -8.579248 7.872353 
1 1 1  -38   15    8 o   13.303   3.9598   1.1844   1.2560   0.2519   3.2686   1.7664   2.0398   13.217   5.9345   13.389   5.2443 -0.1715527 7.919676 
1 1 1  -38   15    9 o   19.199   4.1467   4.6465   1.4172   0.9062   4.5803   6.3222   2.0521   15.206   6.9092   23.193   4.5872 -7.986532 8.293398 
1 1 1  -38   15   10 o   28.151   4.4032   10.907   1.4887   8.4849   4.7616   12.008   2.1658   22.889   8.1883   33.413   3.2409 -10.52370 8.806359 
1 1 1  -38   15   11 o   19.143   4.8015   4.3268   1.3132   8.5893   4.6848   2.6665   1.8248   23.255   8.1415   15.031   5.0927 8.224297 9.603084 
1 1 1  -38   15   12 o   29.488   4.2592   9.8734   1.2257   13.802   4.9582   8.5832   1.6282   30.460   8.0258   28.516   2.8548 1.943619 8.518414 
1 1 1  -38   15   13 o   16.386   3.7652   3.1992   1.0687   1.7050   2.1780   4.6387   2.0982   13.435   5.3703   19.338   5.2787 -5.902743 7.530305 
1 1 1  -38   15   14 o   38.250   2.4802   16.004   1.3400   16.036   2.6112   15.971   2.7525   38.387   3.4011   38.114   3.6109 0.2732506 4.960482 
1 1 1  -38   15   15 o   58.259   1.7287   35.544   1.4235   35.294   2.8907   35.786   2.8047   58.007   2.4917   58.511   2.3967 -0.5046921 3.457340 
1 1 1  -38   15   16 o   32.502   2.6200   12.022   1.1224   9.6092   2.5682   13.895   1.9937   28.805   4.4580   36.199   2.7538 -7.394648 5.239933 
1 1 1  -38   15   17 f   9.7949   2.9682   0.3233   0.7363   0.0829   1.4500   0.5714   1.4961   9.3420   4.0870   10.248   4.3056 -0.9057808 5.936469 
1 1 1  -38   15   18 o   14.815   3.6857   2.4421   1.0253   4.5619   2.2733   0.7004   1.8678   18.492   5.6367   11.138   4.7504 7.354386 7.371482 
1 1 1  -38   16    1 o   20.187   4.5380   5.5078   1.4521   5.6617   3.1089   5.3729   2.7249   20.265   6.6473   20.110   6.1796 0.1550274 9.075992 
1 1 1  -38   16    2 o   10.452   3.4566  -1.4520   1.2785  -1.7295   2.6757  -1.1981   2.4484   10.475   4.9256   10.430   4.8509 0.4481697E-01 6.913227 
1 1 1  -38   16    3 o   20.100   4.3983   5.3541   1.3784   5.6003   2.7279   5.1026   2.7863   20.611   6.1533   19.589   6.2862 1.021515 8.796555 
1 1 1  -38   16    4 o   30.723   3.8401   11.473   1.6261   11.237   3.3731   11.692   3.1396   29.885   5.8521   31.562   4.9737 -1.677057 7.680192 
1 1 1  -38   16    5 o   24.076   4.3340   7.7185   1.5305   5.7078   3.2563   9.5017   2.8877   20.278   6.8031   27.874   5.3715 -7.596039 8.668026 
1 1 1  -38   16    6 o   20.434   4.6485   5.7124   1.5426   6.4082   3.0075   4.9797   3.1672   21.776   6.4526   19.091   6.6932 2.685026 9.297064 
1 1 1  -38   16    7 o   48.631   2.4425   25.698   1.6773   24.324   3.3669   27.061   3.3423   47.208   3.5660   50.053   3.3388 -2.844696 4.885079 
1 1 1  -38   16    8 o   13.905   3.8418   1.8147   1.0799   3.4068   2.5897   0.6758   1.8524   16.535   6.0264   11.275   4.7667 5.260143 7.683643 
1 1 1  -38   16    9 o   12.872   4.1763  -0.3938   1.6987  -0.8356   3.9567  -0.0614   2.9768   13.287   6.1747   12.458   5.6248 0.8294516 8.352567 
1 1 1  -38   16   10 o   22.905   4.3939   6.9375   1.4326   5.8583   4.4882   7.4434   2.1043   19.967   7.7877   25.843   4.0714 -5.876078 8.787741 
1 1 1  -38   16   11 o   18.197   4.8020   3.9808   1.4004   6.7430   4.6387   2.7863   2.0060   21.040   7.9879   15.354   5.3321 5.686282 9.604021 
1 1 1  -38   16   12 o   24.733   4.4274   7.8039   1.3506   8.6415   4.5711   7.4527   1.9169   23.387   8.0560   26.078   3.6753 -2.691185 8.854766 
1 1 1  -38   16   13 o   12.741   3.3955   1.1931   0.9120   3.3700   2.0490  -0.5530   1.6435   16.423   5.3965   9.0604   4.1226 7.362264 6.791080 
1 1 1  -38   16   14 o   15.382   3.7779   2.6787   0.9896   4.6909   2.4730   1.3363   1.6497   18.799   5.9095   11.965   4.7082 6.833839 7.555750 
1 1 1  -38   16   15 o   57.689   1.8294   35.019   1.4881   31.082   2.8754   39.242   3.0843   54.261   2.6496   61.118   2.5232 -6.857609 3.658827 
1 1 1  -38   16   16 f   38.059   2.5594   16.003   1.3718   16.383   2.9092   15.664   2.5958   38.302   3.7977   37.816   3.4322 0.4858742 5.118793 
1 1 1  -38   16   17 o   7.9605   2.6268  -1.0169   0.7300  -0.5253   1.3056  -1.6404   1.6558   8.0189   3.6556   7.9021   3.7731 0.1168380 5.253552 
1 1 1  -38   17    1 o   50.775   2.4657   28.235   1.6504   26.508   4.0550   29.421   2.7832   48.585   4.1732   52.965   2.6274 -4.380116 4.931405 
1 1 1  -38   17    2 o   16.147   4.4025   3.1032   1.4254   2.6849   2.8539   3.5205   2.8477   15.514   6.1648   16.780   6.2868 -1.265626 8.805061 
1 1 1  -38   17    3 o   12.206   3.9876  -0.9241   1.5873   0.2365   2.5620  -2.8140   4.1718   12.049   5.3396   12.364   5.9238 -0.3152132 7.975157 
1 1 1  -38   17    4 o   44.729   2.6635   22.114   1.6741   20.269   3.4283   23.876   3.2717   42.607   4.0232   46.850   3.4917 -4.242764 5.327094 
1 1 1  -38   17    5 f   13.781   4.0852   1.4057   1.3713   0.3717   3.0781   2.2364   2.4730   13.009   5.8020   14.552   5.7524 -1.543115 8.170320 
1 1 1  -38   17    6 o   35.983   2.9169   14.624   1.4506   13.228   3.1427   15.821   2.6941   33.857   4.6411   38.110   3.5347 -4.252811 5.833833 
1 1 1  -38   17    7 o   14.233   4.1765   1.5961   1.4050   0.2488   2.6511   3.1150   2.9891   12.238   5.4267   16.227   6.3500 -3.988908 8.352954 
1 1 1  -38   17    8 o   23.192   4.2715   7.1670   1.1376   5.3545   5.2808   7.6646   1.4500   19.366   8.1107   27.019   2.6833 -7.653097 8.543057 
1 1 1  -38   17    9 o   14.105   4.1036   1.1659   1.3306  -2.2641   4.7032   2.5190   1.8555   13.467   6.4084   14.743   5.1273 -1.276260 8.207121 
1 1 1  -38   17   10 o   40.553   3.5423   18.431   1.5871   21.504   5.3084   17.120   2.2641   40.810   6.5039   40.296   2.8093 0.5131264 7.084660 
1 1 1  -38   17   11 o   13.662   4.4183  -0.0313   1.8974  -0.0584   4.2209  -0.0092   3.4468   14.133   6.4932   13.191   5.9936 0.9424438 8.836557 
1 1 1  -38   17   12 o   31.693   4.1680   12.333   1.3851   13.750   4.7401   11.747   1.9569   30.194   7.7974   33.191   2.9478 -2.997599 8.335984 
1 1 1  -38   17   13 o   11.515   3.2135   1.0395   0.7839   0.2089   1.4193   2.0644   1.7510   9.4826   4.0949   13.547   4.9536 -4.064314 6.427061 
1 1 1  -38   17   14 o   22.185   3.6453   6.1187   1.1241   6.8137   2.3194   5.4651   2.1811   23.514   5.0762   20.856   5.2330 2.657650 7.290566 
1 1 1  -38   17   15 o   46.325   2.1189   23.056   1.3795   23.928   2.6388   22.100   2.8907   47.462   2.7799   45.187   3.1986 2.275333 4.237852 
1 1 1  -38   17   16 o   16.337   3.2376   3.2124   0.9439   0.3901   2.4330   5.0012   1.5421   11.790   5.2169   20.884   3.8355 -9.094107 6.475125 
1 1 1  -38   17   17 o   25.681   2.5778   7.4088   0.9296   8.0456   1.8186   6.7430   1.9016   27.017   3.3657   24.345   3.9055 2.671604 5.155659 
1 1 1  -38   18    1 o   16.568   4.5843   3.1392   1.5752   4.5404   3.3454   1.8924   2.9768   18.484   6.8360   14.653   6.1101 3.830646 9.168666 
1 1 1  -38   18    2 o   14.995   4.2868   2.2458   1.3874   1.6404   2.5037   2.9983   3.1119   13.783   5.6620   16.206   6.4382 -2.423163 8.573687 
1 1 1  -38   18    3 o   39.899   3.1929   18.199   1.7842   16.985   3.7386   19.308   3.4130   38.194   4.8943   41.605   4.1017 -3.410988 6.385784 
1 1 1  -38   18    4 o   12.022   3.7904  -0.3938   1.3735  -2.5436   3.2072   1.2165   2.4023   10.998   5.2513   13.045   5.4673 -2.046774 7.580729 
1 1 1  -38   18    5 o   13.872   4.3531   0.2664   1.7852   2.0613   3.2717  -1.8893   3.9291   15.130   6.3625   12.615   5.9427 2.514538 8.706140 
1 1 1  -38   18    6 o   14.600   4.2409   1.9823   1.4077   1.7664   2.8262   2.1965   2.8047   14.329   5.9629   14.872   6.0318 -0.5429420 8.481741 
1 1 1  -38   18    7 o   37.387   3.4683   16.349   1.4387   15.762   4.2977   16.644   2.1627   34.965   6.3826   39.809   2.7164 -4.843269 6.936560 
1 1 1  -38   18    8 o   34.716   4.2285   14.776   1.5385   15.464   5.1026   14.478   2.2026   32.494   7.9141   36.937   2.9816 -4.443810 8.457067 
1 1 1  -38   18    9 o   26.446   4.3754   9.5510   1.4243   7.5080   4.7370   10.429   2.0367   21.755   8.1167   31.137   3.2706 -9.382380 8.750885 
1 1 1  -38   18   10 o   18.159   4.6003   3.7708   1.2744   8.3405   4.1933   1.7756   1.8309   23.217   7.7200   13.102   5.0054 10.11534 9.200690 
1 1 1  -38   18   11 o   24.834   4.8582   8.1021   1.4793   11.379   5.2593   6.8198   2.0582   25.555   8.6458   24.113   4.4338 1.441734 9.716369 
1 1 1  -38   18   12 o   13.916   4.1907   1.3545   1.3740  -0.3840   4.5466   2.1074   1.9692   14.048   6.5633   13.784   5.2127 0.2643213 8.381497 
1 1 1  -38   18   13 o   8.0983   2.6400  -1.4404   0.7717   0.1628   1.3855  -3.4560   1.7418   9.3122   4.0339   6.8845   3.4066 2.427616 5.279905 
1 1 1  -38   18   14 o   22.748   3.6764   6.3109   1.1382   8.4203   2.6972   4.7708   1.9692   25.893   5.3869   19.603   5.0047 6.289557 7.352876 
1 1 1  -38   18   15 o   24.992   3.0836   7.2256   1.0539   5.5173   1.9108   9.3266   2.3501   21.391   4.5983   28.592   4.1096 -7.200840 6.167142 
1 1 1  -38   18   16 o   31.947   2.6552   11.451   1.1920   13.477   2.5252   9.6399   2.2579   34.727   3.6358   29.167   3.8707 5.560520 5.310483 
1 1 1  -38   19    1 o   14.404   4.2868   1.6204   1.4843   3.2010   3.2963   0.3256   2.7003   16.435   6.5912   12.373   5.4828 4.062267 8.573529 
1 1 1  -38   19    2 o   15.118   4.2094   2.4325   1.3455   1.6374   2.8262   3.1549   2.5682   14.099   5.9205   16.138   5.9853 -2.038839 8.418802 
1 1 1  -38   19    3 o   32.150   3.4694   12.050   1.5603   12.420   3.4161   11.738   2.8723   32.215   5.3020   32.085   4.4761 0.1300354 6.938810 
1 1 1  -38   19    4 o   24.381   4.0330   7.8016   1.5181   3.8676   3.2594   11.231   2.8416   17.420   6.6717   31.341   4.5333 -13.92149 8.066081 
1 1 1  -38   19    5 o   16.833   4.6771   3.3764   1.6243   4.6234   3.5574   2.3286   2.9891   18.499   7.0033   15.168   6.2011 3.331510 9.354169 
1 1 1  -38   19    6 o   17.371   4.2296   3.6958   1.3298   1.9292   2.5835   5.5695   2.7402   14.220   5.7814   20.522   6.1753 -6.301575 8.459246 
1 1 1  -38   19    7 o   26.738   3.7985   9.0170   1.2659   7.4865   3.3700   9.9379   2.0275   23.152   6.8219   30.324   3.3431 -7.172667 7.596968 
1 1 1  -38   19    8 o   40.960   3.9273   20.523   1.5760   19.719   5.3545   20.859   2.2333   37.275   7.4457   44.645   2.5012 -7.369194 7.854639 
1 1 1  -38   19    9 o   22.459   4.1217   6.8550   1.3123   4.6664   4.3131   7.8121   1.8862   18.216   7.4485   26.702   3.5319 -8.486326 8.243432 
1 1 1  -38   19   10 o   26.193   4.3856   7.7803   1.2831   14.445   4.7339   5.3023   1.7603   31.096   7.6534   21.290   4.2846 9.805861 8.771121 
1 1 1  -38   19   11 o   15.297   4.3423   2.4347   1.3302   1.5084   4.6602   2.8047   1.8616   15.425   6.9972   15.168   5.1439 0.2569971 8.684511 
1 1 1  -38   19   12 o   17.091   4.3030   3.5120   1.2194   2.5743   4.9121   3.8216   1.6220   16.362   7.3125   17.820   4.5378 -1.458063 8.606088 
1 1 1  -38   19   13 o   14.263   3.8893   2.0428   1.1360   3.9137   2.5835   0.5745   2.0275   17.174   6.0427   11.352   4.8983 5.822095 7.778681 
1 1 1  -38   19   14 o   21.384   3.8351   5.8742   1.1562   5.8675   2.5221   5.8798   2.1350   20.999   5.8121   21.769   5.0053 -0.7708130 7.670287 
1 1 1  -38   19   15 o   34.901   2.2009   13.115   1.0595   9.1883   1.9231   17.931   2.3593   28.934   3.3232   40.868   2.8865 -11.93429 4.401796 
1 1 1  -38   20    1 o   9.9251   3.3237  -1.5598   1.1746  -1.1121   1.9415  -2.2456   2.9737   9.2382   4.3056   10.612   5.0645 -1.373786 6.647332 
1 1 1  -38   20    2 o   33.324   3.0235   12.542   1.4120   10.605   2.5620   14.921   3.1457   30.566   4.1910   36.082   4.3592 -5.515324 6.047059 
1 1 1  -38   20    3 o   23.361   4.5407   7.4400   1.5541   8.6600   3.2410   6.3160   2.9860   25.310   6.3962   21.413   6.4468 3.896687 9.081449 
1 1 1  -38   20    4 o   21.237   4.6888   6.2420   1.5747   8.2084   3.4591   4.5988   2.8907   24.069   6.8542   18.404   6.3999 5.665422 9.377545 
1 1 1  -38   20    5 o   20.153   4.5788   5.5662   1.4657   6.5833   3.2502   4.7309   2.6696   21.524   6.7765   18.783   6.1597 2.740620 9.157690 
1 1 1  -38   20    6 o   13.401   4.0345   1.1829   1.2915   2.9030   3.1795   0.0061   2.1750   15.824   6.4206   10.978   4.8873 4.845927 8.069013 
1 1 1  -38   20    7 o   36.661   3.0141   14.315   1.3686   19.581   4.1718   11.744   2.0367   40.249   5.1825   33.073   3.0791 7.175797 6.028184 
1 1 1  -38   20    8 o   37.557   4.0987   16.753   1.5166   20.069   5.5142   15.495   2.0920   36.857   7.7281   38.258   2.7341 -1.401066 8.197474 
1 1 1  -38   20    9 o   41.834   4.1680   21.994   1.5231   21.243   5.8337   22.260   2.0613   37.386   8.0330   46.283   2.2269 -8.897350 8.335966 
1 1 1  -38   20   10 o   23.209   4.2810   7.2785   1.3754   6.4235   4.1963   7.6954   2.0459   20.216   7.6201   26.203   3.9040 -5.987692 8.561933 
1 1 1  -38   20   11 o   14.877   4.7492   0.9711   1.9023   5.2347   5.1855  -1.4991   3.0044   18.605   7.9247   11.149   5.2362 7.455958 9.498330 
1 1 1  -38   20   12 o   18.519   4.4075   4.4969   1.3791   3.0689   4.9766   5.0442   1.9077   16.695   7.4148   20.344   4.7670 -3.649029 8.814993 
1 1 1  -38   20   13 o   17.345   4.0300   3.9283   1.1315   4.6787   2.5221   3.3178   2.0521   18.563   5.9832   16.126   5.4006 2.436577 8.060072 
1 1 1  -38   20   14 o   24.877   3.6520   7.3931   1.2543   12.835   3.2041   3.8922   2.0613   32.496   4.9299   17.259   5.3893 15.23778 7.304018 
1 1 1  -38   21    1 o   26.635   4.0519   9.1225   1.4700   9.2897   2.7095   8.9242   3.2133   27.551   5.1089   25.718   6.2905 1.832872 8.103809 
1 1 1  -38   21    2 o   14.098   4.2568   1.2024   1.5918   2.7464   2.6481  -1.1244   3.9905   15.273   5.9767   12.923   6.0629 2.349660 8.513548 
1 1 1  -38   21    3 o   30.172   3.8108   11.483   1.5289   8.7552   3.2532   13.901   2.8846   25.330   6.4125   35.013   4.1193 -9.683867 7.621626 
1 1 1  -38   21    4 o   11.698   3.7416  -0.0896   1.2825  -0.6973   3.2471   0.3072   2.1197   12.187   5.6366   11.208   4.9222 0.9783125 7.483235 
1 1 1  -38   21    5 o   30.841   4.0523   12.023   1.6997   12.263   3.7816   11.827   3.0874   30.142   6.4598   31.539   4.8945 -1.396524 8.104654 
1 1 1  -38   21    6 o   16.811   3.5569   3.1322   1.1927  -1.2104   3.2809   5.6125   1.8739   11.842   5.5455   21.779   4.4558 -9.936814 7.113840 
1 1 1  -38   21    7 o   50.373   3.0186   28.719   1.7437   29.445   5.3637   28.370   2.5835   48.738   5.5026   52.009   2.4838 -3.271481 6.037227 
1 1 1  -38   21    8 o   35.606   2.9913   13.904   1.2943   16.533   3.8830   12.589   1.9415   36.800   5.2758   34.411   2.8210 2.389153 5.982631 
1 1 1  -38   21    9 o   17.651   4.4528   3.9729   1.4450   2.4023   4.7032   4.6694   2.0859   16.101   7.1768   19.202   5.2728 -3.100348 8.905566 
1 1 1  -38   21   10 o   18.578   4.8675   4.5176   1.4034   6.9673   5.3084   3.6372   1.9077   20.149   8.2552   17.008   5.1595 3.141096 9.734911 
1 1 1  -38   21   11 o   20.638   4.9195   5.7514   1.4115   8.8658   5.3299   4.6295   1.9200   21.970   8.5035   19.306   4.9495 2.663870 9.839040 
1 1 1  -38   21   12 o   19.905   4.7381   0.0000   0.0000  ?   ?    4.8630   1.8616  ?   ?    19.905   4.7381      ?      ? 
1 1 1  -38   21   13 o   29.308   3.4799   0.0000   0.0000  ?   ?    9.5232   2.0398  ?   ?    29.308   3.4799      ?      ? 
1 1 1  -38   22    1 o   31.796   3.3646   11.905   1.5062   12.893   3.2410   11.047   2.8140   32.839   4.9346   30.752   4.5752 2.086969 6.729234 
1 1 1  -38   22    2 o   10.240   3.3939  -2.7216   1.3686  -6.6171   3.1181   0.3256   2.4392   8.6847   4.3376   11.796   5.2211 -3.111219 6.787786 
1 1 1  -38   22    3 o   31.569   3.8407   12.413   1.6570   10.884   3.3638   13.898   3.2655   28.827   6.0296   34.310   4.7589 -5.482147 7.681371 
1 1 1  -38   22    4 o   22.145   4.7901   7.0153   1.6274   7.6462   3.5635   6.4850   2.9952   22.717   7.0844   21.574   6.4490 1.143473 9.580134 
1 1 1  -38   22    5 o   16.049   4.7488   2.9664   1.7366   3.4468   4.4360   2.6573   2.8539   16.862   7.2600   15.236   6.1236 1.625433 9.497672 
1 1 1  -38   22    6 o   13.146   4.2499  -0.0179   1.7763   0.5990   3.4499  -0.6728   3.6618   13.512   6.0805   12.779   5.9394 0.7324467 8.499887 
1 1 1  -38   22    7 o   41.013   3.2328   20.083   1.4047   17.615   4.4667   21.215   2.0490   36.890   6.0541   45.136   2.2699 -8.245720 6.465623 
1 1 1  -38   22    8 o   27.096   3.7821   9.3000   1.2516   8.3374   3.4345   9.8519   1.9692   24.082   6.8208   30.110   3.2699 -6.028193 7.564128 
1 1 1  -38   22    9 o   39.847   3.4310   18.123   1.5704   21.344   5.0043   16.650   2.2886   40.234   6.2190   39.461   2.8999 0.7726021 6.861916 
1 1 1  -38   22   10 o   13.224   4.9981   0.0000   0.0000  ?   ?    1.9323   1.8094  ?   ?    13.224   4.9981      ?      ? 
1 1 1  -38   22   11 o   18.752   5.4201   0.0000   0.0000  ?   ?    4.5988   2.1473  ?   ?    18.752   5.4201      ?      ? 
1 1 1  -38   22   12 o   27.148   3.8191   0.0000   0.0000  ?   ?    8.3558   2.0736  ?   ?    27.148   3.8191      ?      ? 
1 1 1  -38   23    1 o   16.176   4.8860   2.3205   2.1817  -1.5882   5.8122   4.6694   3.4929   14.402   6.9224   17.950   6.8972 -3.548279 9.771978 
1 1 1  -38   23    2 o   18.363   5.1052   4.9072   1.9724   4.1656   5.1548   5.3668   3.1949   17.517   7.6843   19.208   6.7235 -1.691576 10.21045 
1 1 1  -38   23    3 o   17.003   4.7554   3.0330   1.9441  -1.7388   6.1993   5.2132   2.8324   14.698   7.0852   19.307   6.3448 -4.609828 9.510883 
1 1 1  -38   23    4 o   32.710   4.9175   15.954   2.0277   12.580   5.7354   17.799   3.1365   25.706   9.0074   39.713   3.9489 -14.00728 9.835030 
1 1 1  -38   23    5 o   27.197   3.6033   0.0000   0.0000  ?   ?    8.1899   1.9599  ?   ?    27.197   3.6033      ?      ? 
1 1 1  -38   23    6 o   14.043   4.9040   0.0000   0.0000  ?   ?    2.3409   1.6988  ?   ?    14.043   4.9040      ?      ? 
1 1 1  -38   23    7 o   15.821   5.5038   0.0000   0.0000  ?   ?    3.1857   2.1381  ?   ?    15.821   5.5038      ?      ? 
1 1 1  -38   23    8 o   31.456   3.5744   0.0000   0.0000  ?   ?    10.979   2.2487  ?   ?    31.456   3.5744      ?      ? 
1 1 1  -38   23    9 o   8.4232   3.9718   0.0000   0.0000  ?   ?   -1.3824   1.7633  ?   ?    8.4232   3.9718      ?      ? 
1 1 1  -38   23   10 o   12.285   4.9255   0.0000   0.0000  ?   ?    1.4653   1.8401  ?   ?    12.285   4.9255      ?      ? 
1 1 1  -38   24    1 f   25.844   5.8228   11.646   2.2893   14.761   7.0441   10.147   3.3915   24.782   9.7363   26.905   6.3893 -2.123007 11.64554 
1 1 1  -38   24    2 o   21.195   5.3010   7.4624   2.0615   6.7860   5.4528   7.8735   3.3147   19.311   8.1717   23.079   6.7546 -3.768034 10.60195 
1 1 1  -38   24    3 o   38.637   4.9608   20.843   2.1408   21.799   6.4758   20.370   3.1979   34.728   9.1822   42.545   3.7583 -7.817917 9.921545 
1 1 1  -38   24    4 o   19.120   7.1550   0.0000   0.0000  ?   ?    5.7078   3.6864  ?   ?    19.120   7.1550      ?      ? 
1 1 1  -38   24    5 o   7.5479   3.5847   0.0000   0.0000  ?   ?   -1.3732   1.4653  ?   ?    7.5479   3.5847      ?      ? 
1 1 1  -38   24    6 o   26.031   3.6643   0.0000   0.0000  ?   ?    7.5909   1.9077  ?   ?    26.031   3.6643      ?      ? 
1 1 1  -38   24    7 o   28.692   3.7153   0.0000   0.0000  ?   ?    9.2651   2.1320  ?   ?    28.692   3.7153      ?      ? 
1 1 1  -37    0    1 o   11.013   6.8432   1.3978   2.9430   1.3978   2.9430   1.3978   2.9430   11.013   6.8432   11.013   6.8432 0.000000 0.000000 
1 1 1  -37    0    2 o  107.296   3.0662  117.762   6.5679  117.762   6.5679  117.762   6.5679  107.296   3.0662  107.296   3.0662 0.000000 0.000000 
1 1 1  -37    0    3 o   10.015   6.2641   1.0138   2.5098   1.0138   2.5098   1.0138   2.5098   10.015   6.2641   10.015   6.2641 0.000000 0.000000 
1 1 1  -37    0    4 o   26.647   5.3662   8.2422   2.5375   8.2422   2.5375   8.2422   2.5375   26.647   5.3662   26.647   5.3662 0.000000 0.000000 
1 1 1  -37    0    5 o   24.883   5.8076   7.4557   2.5098   7.4557   2.5098   7.4557   2.5098   24.883   5.8076   24.883   5.8076 0.000000 0.000000 
1 1 1  -37    0    6 o   6.1528   4.4544  -3.7509   2.5682  -3.7509   2.5682  -3.7509   2.5682   6.1528   4.4544   6.1528   4.4544 0.000000 0.000000 
1 1 1  -37    0    7 o   36.300   4.5872   14.380   3.2440   14.380   3.2440   14.380   3.2440   36.300   4.5872   36.300   4.5872 0.000000 0.000000 
1 1 1  -37    0    8 o   14.256   7.5880   3.4161   2.8969   3.4161   2.8969   3.4161   2.8969   14.256   7.5880   14.256   7.5880 0.000000 0.000000 
1 1 1  -37    0    9 o   9.3102   6.1537   0.0399   2.8508   0.0399   2.8508   0.0399   2.8508   9.3102   6.1537   9.3102   6.1537 0.000000 0.000000 
1 1 1  -37    0   10 o   7.0278   5.0310  -3.2594   2.9338  -3.2594   2.9338  -3.2594   2.9338   7.0278   5.0310   7.0278   5.0310 0.000000 0.000000 
1 1 1  -37    0   11 o   17.107   8.0221   4.8599   3.0536   4.8599   3.0536   4.8599   3.0536   17.107   8.0221   17.107   8.0221 0.000000 0.000000 
1 1 1  -37    0   12 o   27.291   3.6961   8.0794   1.9599   8.0794   1.9599   8.0794   1.9599   27.291   3.6961   27.291   3.6961 0.000000 0.000000 
1 1 1  -37    0   13 o   4.0232   2.9500  -2.4760   1.2810  -2.4760   1.2810  -2.4760   1.2810   4.0232   2.9500   4.0232   2.9500 0.000000 0.000000 
1 1 1  -37    0   14 o   37.929   2.9761   14.964   2.2303   14.964   2.2303   14.964   2.2303   37.929   2.9761   37.929   2.9761 0.000000 0.000000 
1 1 1  -37    0   15 o   14.067   6.8726   3.2747   2.2641   3.2747   2.2641   3.2747   2.2641   14.067   6.8726   14.067   6.8726 0.000000 0.000000 
1 1 1  -37    0   16 o   11.050   6.4222   1.9016   2.2886   1.9016   2.2886   1.9016   2.2886   11.050   6.4222   11.050   6.4222 0.000000 0.000000 
1 1 1  -37    0   17 o   9.2086   5.9550   0.5376   2.4914   0.5376   2.4914   0.5376   2.4914   9.2086   5.9550   9.2086   5.9550 0.000000 0.000000 
1 1 1  -37    0   18 o   20.809   5.3017   5.3729   1.9046   5.3729   1.9046   5.3729   1.9046   20.809   5.3017   20.809   5.3017 0.000000 0.000000 
1 1 1  -37    0   19 o   4.0942   3.0096  -2.8662   1.4008  -2.8662   1.4008  -2.8662   1.4008   4.0942   3.0096   4.0942   3.0096 0.000000 0.000000 
1 1 1  -37    0   20 o   4.4101   3.2729  -4.8660   1.9231  -4.8660   1.9231  -4.8660   1.9231   4.4101   3.2729   4.4101   3.2729 0.000000 0.000000 
1 1 1  -37    0   21 o   35.676   3.6192   13.683   2.5344   13.683   2.5344   13.683   2.5344   35.676   3.6192   35.676   3.6192 0.000000 0.000000 
1 1 1  -37    0   22 o   36.018   2.9379   13.658   2.0890   13.658   2.0890   13.658   2.0890   36.018   2.9379   36.018   2.9379 0.000000 0.000000 
1 1 1  -37    0   23 o   39.340   2.5841   16.082   2.0152   16.082   2.0152   16.082   2.0152   39.340   2.5841   39.340   2.5841 0.000000 0.000000 
1 1 1  -37    0   24 o   7.1901   4.8865  -0.4792   2.0337  -0.4792   2.0337  -0.4792   2.0337   7.1901   4.8865   7.1901   4.8865 0.000000 0.000000 
1 1 1  -37    1    1 o   29.235   3.3829   9.3683   1.3203   8.5340   2.2579   10.543   3.1795   28.235   3.9985   30.235   5.4578 -2.000233 6.765739 
1 1 1  -37    1    2 o   24.849   4.0057   7.2874   1.3734   6.6632   2.9522   7.8305   2.5682   23.476   6.1962   26.221   5.0785 -2.744509 8.011497 
1 1 1  -37    1    3 o   13.449   3.5033   0.9289   1.0549  -1.7265   2.1811   3.4161   2.0429   9.6328   4.5127   17.266   5.3599 -7.632700 7.006603 
1 1 1  -37    1    4 o   50.151   2.2760   26.352   1.6056   27.817   3.1058   24.785   3.3239   51.739   3.0014   48.564   3.4222 3.174847 4.551925 
1 1 1  -37    1    5 o   66.028   2.2860   45.593   2.1315   42.209   4.2025   49.075   4.3254   63.472   3.3105   68.585   3.1533 -5.112846 4.571978 
1 1 1  -37    1    6 o   31.531   2.8806   10.645   1.2815   11.210   2.7003   10.135   2.4392   32.267   4.1843   30.795   3.9603 1.472054 5.761290 
1 1 1  -37    1    7 o   16.648   4.3145   2.5483   1.3993   0.4239   2.5344   5.1671   3.1242   12.729   5.4841   20.568   6.6622 -7.839027 8.629000 
1 1 1  -37    1    8 o   40.197   2.7935   17.284   1.5865   18.475   3.2532   16.149   3.0966   41.574   3.9126   38.820   3.9883 2.753353 5.587067 
1 1 1  -37    1    9 o   21.891   3.7153   5.4986   1.2646   8.8443   2.6296   2.3992   2.4361   28.363   4.6356   15.418   5.8072 12.94469 7.430505 
1 1 1  -37    1   10 o   39.760   2.9416   17.185   1.6356   14.202   3.2287   20.248   3.3147   36.000   4.4842   43.519   3.8083 -7.518501 5.883156 
1 1 1  -37    1   11 o   17.705   4.6398   3.5086   1.5589   4.3315   3.1519   2.7034   3.0843   18.968   6.6743   16.441   6.4470 2.526815 9.279524 
1 1 1  -37    1   12 o   28.113   3.1342   8.7700   1.2035   7.4312   2.4115   10.104   2.4023   25.537   4.8963   30.689   3.9140 -5.152161 6.268412 
1 1 1  -37    1   13 o   24.219   3.7974   6.8658   1.2679   7.1762   2.5498   6.5587   2.5221   24.822   5.2926   23.617   5.4470 1.205614 7.594860 
1 1 1  -37    1   14 o   12.092   3.5634   0.7418   1.0190   1.2349   2.0644   0.2611   2.0122   12.873   5.1939   11.310   4.8799 1.562723 7.126717 
1 1 1  -37    1   15 o   9.1787   2.9656  -0.8934   0.8027  -1.7388   1.3302   0.3932   2.0244   6.8987   3.3149   11.459   4.9183 -4.559993 5.931125 
1 1 1  -37    1   16 o   7.9282   2.5935  -0.8804   0.6701  -1.1674   1.1981  -0.5161   1.5206   6.9741   3.2843   8.8822   4.0148 -1.908107 5.186991 
1 1 1  -37    1   17 o   23.587   2.8704   6.3237   0.9049   4.7278   1.8831   7.7998   1.7418   20.076   4.7568   27.099   3.2139 -7.022209 5.740741 
1 1 1  -37    1   18 o   39.275   2.2134   16.313   1.2194   17.298   2.6726   15.486   2.2426   40.217   3.3228   38.333   2.9251 1.883820 4.426838 
1 1 1  -37    1   19 o   16.721   4.0373   3.4600   1.1517   2.9921   2.2641   3.9444   2.3439   15.791   5.6465   17.651   5.7718 -1.860196 8.074507 
1 1 1  -37    1   20 o   38.153   2.2566   15.792   1.1730   17.215   2.1135   14.018   2.6358   40.534   2.6071   35.772   3.6841 4.762138 4.513252 
1 1 1  -37    1   21 o   18.339   3.3347   3.9910   0.9429   6.3160   1.9876   1.8924   1.7940   23.320   4.4218   13.359   4.9929 9.961637 6.669466 
1 1 1  -37    1   22 o   32.390   2.3124   11.302   1.0397   12.055   2.3747   10.715   1.8493   33.088   3.5884   31.692   2.9176 1.395521 4.624852 
1 1 1  -37    1   23 o   13.928   3.5520   1.9442   0.9873   3.7263   2.0122   0.2273   1.9384   17.131   5.3197   10.724   4.7082 6.407197 7.103967 
1 1 1  -37    1   24 o   18.270   3.9738   4.3229   1.1110   5.8429   2.6081   3.1949   1.9354   20.686   5.9715   15.854   5.2447 4.831841 7.947696 
1 1 1  -37    2    1 o   63.920   2.1391   42.502   1.9248   42.311   3.6465   42.716   4.0765   63.906   2.8530   63.935   3.1880 -0.2970123E-01 4.278212 
1 1 1  -37    2    2 o   67.409   2.0766   47.049   1.9725   44.934   3.7171   49.441   4.2025   65.894   2.8205   68.924   3.0487 -3.030220 4.153286 
1 1 1  -37    2    3 o   14.421   3.6498   2.1363   0.9431   2.1320   1.7848   2.1412   1.9999   14.294   5.0232   14.547   5.2964 -0.2533798 7.299656 
1 1 1  -37    2    4 o   15.331   4.3029   2.0366   1.3964   2.2917   2.6573   1.7541   2.9430   15.539   6.0063   15.124   6.1632 0.4150190 8.605814 
1 1 1  -37    2    5 f   20.997   4.3662   5.2214   1.4789   7.6462   3.0013   2.8662   2.9153   25.304   6.0116   16.690   6.3337 8.613228 8.732393 
1 1 1  -37    2    6 o   55.946   2.2498   32.669   1.7789   31.334   3.4652   34.078   3.6557   54.787   3.1624   57.106   3.2008 -2.318645 4.499585 
1 1 1  -37    2    7 o   44.263   2.4044   20.661   1.4963   19.157   3.0843   22.078   2.9061   42.546   3.6247   45.980   3.1602 -3.433968 4.808883 
1 1 1  -37    2    8 o   47.307   2.1949   23.289   1.4646   25.258   3.1027   21.529   2.7740   49.162   3.1556   45.451   3.0516 3.710831 4.389779 
1 1 1  -37    2    9 o   19.743   4.2373   4.6782   1.3319   3.4191   2.9706   5.7016   2.4146   17.505   6.4471   21.982   5.5002 -4.477396 8.474509 
1 1 1  -37    2   10 o   16.947   4.3878   3.1682   1.3633   3.1642   2.4299   3.1734   3.1058   16.735   5.8630   17.159   6.5297 -0.4246559 8.775687 
1 1 1  -37    2   11 o   29.251   3.6196   9.8934   1.4220   11.603   2.6972   7.9872   3.0075   32.752   4.1177   25.751   5.9540 7.000998 7.239142 
1 1 1  -37    2   12 o   29.511   2.2704   9.0572   0.9396   10.863   2.0705   7.5571   1.7203   32.178   3.2173   26.844   3.2043 5.333605 4.540774 
1 1 1  -37    2   13 o   12.505   2.9223   1.1128   0.7027   3.3300   1.6097  -0.6052   1.2472   17.093   4.6048   7.9167   3.5993 9.176367 5.844624 
1 1 1  -37    2   14 o   32.183   2.2224   10.880   1.0098   10.952   1.9599   10.804   2.0828   32.346   3.0296   32.019   3.2525 0.3273087 4.444896 
1 1 1  -37    2   15 o   18.759   3.3912   4.1721   0.9753   2.2671   2.4054   5.4712   1.6404   14.935   5.7280   22.584   3.6319 -7.648957 6.782403 
1 1 1  -37    2   16 o   12.551   3.6918   0.9258   1.0861   0.2273   2.0521   1.7111   2.3071   11.247   4.8913   13.855   5.5311 -2.608034 7.383619 
1 1 1  -37    2   17 o   10.214   3.2656  -0.6124   1.0091   0.1167   2.1197  -1.2749   1.9261   11.231   4.9271   9.1971   4.2872 2.033710 6.531220 
1 1 1  -37    2   18 o   30.993   2.5968   10.130   1.0952   8.5279   1.8217   12.546   2.7464   28.290   3.2197   33.695   4.0753 -5.405293 5.193669 
1 1 1  -37    2   19 o   11.396   3.4329   0.4500   0.8814  -0.4977   1.3763   2.1381   2.4515   8.3706   3.7991   14.421   5.7189 -6.050459 6.865796 
1 1 1  -37    2   20 o   22.722   3.3880   6.0801   1.0483   7.3206   2.3224   5.0596   1.9108   24.828   4.8500   20.615   4.7319 4.213078 6.775917 
1 1 1  -37    2   21 o   44.613   1.7733   20.785   1.1164   20.585   2.1473   21.000   2.3255   44.460   2.4149   44.766   2.5974 -0.3061867 3.546593 
1 1 1  -37    2   22 f   12.875   3.5813   1.2837   0.8676   0.0645   1.3117   3.6649   2.5620   8.9501   3.9016   16.800   6.0067 -7.849546 7.162611 
1 1 1  -37    2   23 o   25.016   3.6548   7.7601   1.2656   6.5987   2.6450   8.8258   2.4269   22.382   5.8455   27.649   4.3887 -5.266794 7.309633 
1 1 1  -37    2   24 o   9.3490   2.9417  -1.0321   0.7805   1.6865   1.9753  -2.8078   1.2902   12.882   5.1257   5.8156   2.8883 7.066829 5.883471 
1 1 1  -37    3    1 o   85.636   2.1018   76.113   2.5359   74.023   4.7954   78.459   5.3821   84.535   2.8363   86.737   3.1026 -2.201691 4.203658 
1 1 1  -37    3    2 o   40.670   2.4312   17.194   1.3818   14.862   2.4699   20.155   3.1365   37.670   3.2784   43.671   3.5911 -6.000935 4.862467 
1 1 1  -37    3    3 o   46.078   2.2337   22.236   1.4455   20.727   3.0075   23.633   2.7832   44.424   3.3850   47.732   2.9155 -3.307926 4.467418 
1 1 1  -37    3    4 o   20.318   4.1722   4.8117   1.2644   6.4051   2.8785   3.5635   2.2548   23.045   6.1349   17.590   5.6561 5.455505 8.344327 
1 1 1  -37    3    5 o   44.112   2.5211   20.549   1.5692   18.641   3.0781   22.533   3.2010   41.954   3.6685   46.270   3.4591 -4.315811 5.042121 
1 1 1  -37    3    6 o   43.048   2.3784   19.526   1.4362   18.266   3.0106   20.675   2.7464   41.552   3.6227   44.544   3.0827 -2.992439 4.756786 
1 1 1  -37    3    7 o   14.719   3.9113   2.0180   1.1374   1.0813   2.3624   2.8877   2.1934   13.274   5.4833   16.164   5.5792 -2.890266 7.822636 
1 1 1  -37    3    8 o   21.487   4.2291   5.5355   1.4490   8.1469   2.8600   2.8539   2.9368   26.351   5.5957   16.622   6.3426 9.728992 8.458124 
1 1 1  -37    3    9 o   57.219   2.2934   34.300   1.8521   32.812   3.5359   35.936   3.8891   55.989   3.1577   58.450   3.3269 -2.461502 4.586834 
1 1 1  -37    3   10 o   54.785   2.4545   31.828   1.8894   30.262   3.9537   33.261   3.6188   53.278   3.7104   56.292   3.2143 -3.014179 4.909037 
1 1 1  -37    3   11 o   14.380   4.4739   0.1028   1.6710   3.0382   4.2240  -1.8186   2.7648   17.830   7.3443   10.931   5.1113 6.899139 8.947844 
1 1 1  -37    3   12 o   16.858   3.7223   3.2629   0.9883   2.8570   1.9569   3.6772   1.9968   15.930   5.2738   17.786   5.2545 -1.855656 7.444601 
1 1 1  -37    3   13 o   37.378   2.4111   14.729   1.2726   13.855   2.4422   15.679   2.6573   36.246   3.3690   38.511   3.4501 -2.264622 4.822117 
1 1 1  -37    3   14 o   39.465   2.2564   16.561   1.2360   14.208   2.5958   18.699   2.3593   36.525   3.5535   42.406   2.7818 -5.881310 4.512876 
1 1 1  -37    3   15 o   15.670   3.5314   2.4270   0.9958   5.0657   2.2057   0.2550   1.8155   20.565   5.3228   10.776   4.6421 9.789176 7.062723 
1 1 1  -37    3   16 o   10.022   2.9957  -0.1702   0.7516  -1.4561   1.2872   1.6343   1.8063   6.9978   3.3378   13.047   4.9754 -6.049372 5.991323 
1 1 1  -37    3   17 o   24.565   3.1641   7.3394   1.0598   11.852   2.1289   2.8662   2.1105   33.416   3.1855   15.714   5.4680 17.70230 6.328174 
1 1 1  -37    3   18 o   23.318   3.4210   6.2386   1.0704   8.2882   2.5590   4.7647   1.8401   26.481   5.0139   20.154   4.6554 6.326538 6.841956 
1 1 1  -37    3   19 o   30.252   2.6167   9.9753   1.0872   10.534   2.5498   9.5601   1.8954   30.631   4.1621   29.873   3.1725 0.7580032 5.233360 
1 1 1  -37    3   20 o   34.855   2.2487   12.987   1.1069   12.024   2.1412   14.018   2.2917   33.508   3.1951   36.202   3.1652 -2.693840 4.497435 
1 1 1  -37    3   21 o   26.279   3.5436   8.2165   1.2788   11.280   2.7924   5.6279   2.3593   31.432   4.4420   21.125   5.5225 10.30683 7.087265 
1 1 1  -37    3   22 o   13.753   3.7848   1.5081   1.1408   3.9444   2.5221  -0.5038   2.0828   17.314   5.9820   10.192   4.6384 7.121740 7.569643 
1 1 1  -37    3   23 o   31.079   2.2686   10.459   0.9966   10.442   2.0275   10.476   1.9599   31.008   3.2694   31.149   3.1460 -0.1415768 4.537212 
1 1 1  -37    3   24 o   13.282   3.8075   1.7377   1.1288   2.1903   2.0920   1.2073   2.4515   13.839   5.3335   12.725   5.4354 1.113853 7.615063 
1 1 1  -37    4    1 o   36.595   2.7731   14.252   1.4290   12.721   2.6696   16.014   3.0751   34.524   3.8662   38.666   3.9765 -4.141346 5.546198 
1 1 1  -37    4    2 o   32.825   3.3027   11.816   1.5316   11.987   3.1549   11.655   2.9768   32.986   4.7823   32.665   4.5565 0.3203850 6.605438 
1 1 1  -37    4    3 o   50.656   2.4369   27.111   1.7338   24.644   3.5574   29.457   3.3823   48.214   3.6892   53.098   3.1850 -4.884018 4.873803 
1 1 1  -37    4    4 o   21.576   4.0067   5.5285   1.2361   4.9889   2.8170   5.9505   2.2026   20.330   6.2905   22.822   4.9642 -2.491835 8.013351 
1 1 1  -37    4    5 o   26.920   3.9526   8.4599   1.4534   8.3405   3.0167   8.5709   2.8047   26.556   5.8381   27.284   5.3299 -0.7280235 7.905165 
1 1 1  -37    4    6 o   33.321   2.8274   11.892   1.3314   12.577   2.7064   11.228   2.6204   34.294   3.9459   32.347   4.0505 1.947098 5.654788 
1 1 1  -37    4    7 o   20.005   4.4124   4.8287   1.3822   4.7862   2.8385   4.8691   2.6941   19.903   6.3407   20.107   6.1378 -0.2040424 8.824760 
1 1 1  -37    4    8 o   45.673   2.3094   21.721   1.4794   17.983   2.7218   26.170   3.2410   41.387   3.2882   49.958   3.2437 -8.571537 4.618849 
1 1 1  -37    4    9 o   44.330   2.8152   21.126   1.7648   21.132   3.5482   21.120   3.5113   44.319   4.0029   44.340   3.9595 -0.2088547E-01 5.630369 
1 1 1  -37    4   10 o   26.880   3.9607   8.2190   1.4159   11.459   3.5205   6.0395   2.3685   31.056   5.8817   22.705   5.3061 8.351297 7.921375 
1 1 1  -37    4   11 o   49.731   2.7332   27.015   1.5595   24.773   4.6971   28.130   2.3347   47.044   4.9922   52.419   2.2270 -5.375389 5.466439 
1 1 1  -37    4   12 o   37.231   4.0330   15.886   1.5059   16.346   5.2378   15.701   2.1135   35.509   7.5962   38.953   2.7130 -3.443108 8.066087 
1 1 1  -37    4   13 o   12.574   3.5976   1.1271   0.9624   1.1090   2.3409   1.1397   1.6343   13.198   5.4555   11.949   4.6912 1.249011 7.195119 
1 1 1  -37    4   14 o   18.612   3.1453   3.9414   0.8210   4.8691   1.7326   3.1058   1.5606   20.768   4.3150   16.457   4.5774 4.310699 6.290667 
1 1 1  -37    4   15 o   24.577   3.2057   6.9085   1.0718   5.6863   2.2364   8.0333   2.0582   21.882   5.1833   27.272   3.7736 -5.389303 6.411428 
1 1 1  -37    4   16 o   8.3098   2.7955  -1.7147   0.8267  -0.7219   2.0367  -2.3931   1.3916   10.072   4.5848   6.5472   3.1999 3.525162 5.591036 
1 1 1  -37    4   17 o   34.070   2.4437   12.399   1.1586   12.988   2.6112   11.929   2.0828   34.571   3.7766   33.569   3.1023 1.001892 4.887382 
1 1 1  -37    4   18 o   38.898   1.9134   15.856   1.0496   14.257   2.0644   17.510   2.1350   36.838   2.8020   40.958   2.6064 -4.120293 3.826785 
1 1 1  -37    4   19 o   15.978   3.5948   2.9805   0.9064   4.3561   2.1504   1.9784   1.5667   18.625   5.4371   13.331   4.7041 5.293494 7.189662 
1 1 1  -37    4   20 o   25.539   3.3181   7.6360   1.1530   8.1869   2.4084   7.1301   2.2118   26.405   4.7319   24.672   4.6527 1.733345 6.636203 
1 1 1  -37    4   21 o   20.608   3.4758   5.2150   1.0387   6.3898   1.8954   3.7908   2.2979   23.945   3.9579   17.271   5.7148 6.674419 6.951547 
1 1 1  -37    4   22 o   16.820   4.1682   3.6583   1.2217   3.6280   2.6972   3.6833   2.2333   16.712   6.1444   16.927   5.6340 -0.2144070 8.336422 
1 1 1  -37    4   23 o   13.837   3.7649   1.8715   1.0596   3.6403   2.4330   0.5069   1.8770   16.710   5.8656   10.963   4.7214 5.747119 7.529747 
1 1 1  -37    4   24 o   15.605   3.6599   2.6414   1.0951   0.0614   2.0459   5.6125   2.3562   10.624   4.7345   20.587   5.5825 -9.962541 7.319818 
1 1 1  -37    5    1 o   92.604   2.0140   88.653   2.6272   94.722   5.6279   83.340   4.9275   95.449   2.9481   89.759   2.7448 5.689529 4.028090 
1 1 1  -37    5    2 o   14.057   4.1114   1.2600   1.3395   0.8172   2.7402   1.6835   2.6204   13.573   5.7703   14.542   5.8582 -0.9696722 8.222824 
1 1 1  -37    5    3 o   55.841   2.3078   32.733   1.8054   31.703   3.8646   33.635   3.3884   54.803   3.5259   56.879   2.9786 -2.075882 4.615649 
1 1 1  -37    5    4 f   54.048   2.2205   30.648   1.6833   27.319   3.4468   33.826   3.2901   50.984   3.3803   57.112   2.8804 -6.128109 4.441032 
1 1 1  -37    5    5 o   45.690   2.2544   21.833   1.4553   20.647   2.8938   23.034   2.9276   44.396   3.2591   46.984   3.1156 -2.588039 4.508742 
1 1 1  -37    5    6 o   19.217   4.4297   4.2553   1.4525   6.3375   3.0198   2.3255   2.7986   22.731   6.3822   15.704   6.1445 7.026372 8.859356 
1 1 1  -37    5    7 o   14.892   4.0985   2.0284   1.2349   1.6220   2.2979   2.5006   2.6696   13.964   5.5371   15.820   6.0440 -1.856480 8.196927 
1 1 1  -37    5    8 o   34.258   2.9842   12.929   1.3963   10.528   2.9891   15.034   2.6204   30.792   4.8536   37.723   3.4732 -6.930969 5.968316 
1 1 1  -37    5    9 o   43.512   2.5305   19.888   1.5333   22.293   3.5113   18.023   2.7218   45.627   3.8478   41.397   3.2874 4.230221 5.060909 
1 1 1  -37    5   10 o   22.429   4.5580   6.2683   1.5258   5.8337   3.2870   6.6447   2.8477   21.491   6.8209   23.368   6.0480 -1.876913 9.116076 
1 1 1  -37    5   11 o   32.998   4.0080   12.598   1.4151   12.703   4.6049   12.552   2.0429   31.275   7.4566   34.721   2.9419 -3.445885 8.015965 
1 1 1  -37    5   12 o   32.985   4.2066   14.858   1.5256   7.3943   4.4575   18.742   2.3194   23.420   7.9595   42.550   2.7254 -19.13047 8.413196 
1 1 1  -37    5   13 o   11.878   3.1847   1.2375   0.7180   1.3302   1.2012   1.0998   1.7848   11.601   4.1163   12.156   4.8605 -0.5554857 6.369369 
1 1 1  -37    5   14 o   36.365   2.0905   13.712   1.0660   16.060   2.3685   11.790   1.9384   39.130   3.0264   33.599   2.8847 5.531342 4.180972 
1 1 1  -37    5   15 o   28.865   2.6154   8.8666   1.0549   10.915   2.3839   7.2407   1.8924   31.788   3.7497   25.943   3.6472 5.845230 5.230850 
1 1 1  -37    5   16 o   40.137   2.1771   17.160   1.2177   14.328   2.4760   19.900   2.3962   36.630   3.3798   43.644   2.7451 -7.013935 4.354140 
1 1 1  -37    5   17 o   11.843   3.2837   1.1663   0.8079   1.4838   1.5114   0.8018   1.7357   12.301   4.5857   11.384   4.7012 0.9161749 6.567358 
1 1 1  -37    5   18 o   18.099   4.1263   4.0184   1.2999   2.0828   2.6788   5.8429   2.5252   14.667   5.9171   21.530   5.7527 -6.863046 8.252580 
1 1 1  -37    5   19 o   29.095   3.1238   9.6603   1.2837   9.4495   2.6112   9.8642   2.5252   28.670   4.5539   29.520   4.2771 -0.8496475 6.247532 
1 1 1  -37    5   20 o   13.035   3.6065   1.3951   1.0166   2.6880   2.0675   0.1444   1.9999   15.173   5.3988   10.897   4.7832 4.275973 7.212920 
1 1 1  -37    5   21 o   36.859   2.4288   14.807   1.2611   13.394   2.5190   16.223   2.5252   34.943   3.6045   38.774   3.2563 -3.830227 4.857538 
1 1 1  -37    5   22 o   11.624   3.4079   0.9492   0.9224   0.5806   1.9968   1.2657   1.7142   11.322   4.8729   11.926   4.7655 -0.6035299 6.815755 
1 1 1  -37    5   23 o   27.148   2.5549   8.1553   0.9807   8.0794   1.9784   8.2299   1.9446   26.985   3.6657   27.312   3.5600 -0.3269901 5.109890 
1 1 1  -37    5   24 o   39.418   2.5789   17.336   1.4282   20.499   3.0474   14.546   2.6880   42.898   3.5519   35.937   3.7399 6.961479 5.157807 
1 1 1  -37    6    1 o   32.924   3.1710   11.749   1.4644   10.036   2.6696   13.830   3.2440   30.343   4.3989   35.505   4.5684 -5.161470 6.342014 
1 1 1  -37    6    2 o   15.465   4.1572   2.2511   1.2909   1.1581   2.5590   3.3638   2.6051   13.693   5.6847   17.236   6.0675 -3.542823 8.314460 
1 1 1  -37    6    3 o   21.343   4.0902   5.4777   1.2916   6.4819   2.4054   4.3131   2.7894   23.664   5.2225   19.023   6.2964 4.641005 8.180411 
1 1 1  -37    6    4 o   56.393   1.9102   32.939   1.5164   34.932   2.9522   30.834   3.1181   58.260   2.5336   54.525   2.8593 3.734806 3.820309 
1 1 1  -37    6    5 o   58.149   1.9769   35.020   1.6230   32.136   3.1857   38.016   3.3085   55.660   2.8617   60.638   2.7281 -4.977669 3.953746 
1 1 1  -37    6    6 o   17.243   4.2021   2.8924   1.4470   5.2992   2.5590  -0.2396   3.3300   21.024   5.8661   13.461   6.0184 7.562761 8.404279 
1 1 1  -37    6    7 o   41.609   2.8396   18.603   1.6694   17.965   3.2348   19.283   3.4499   40.918   3.9528   42.300   4.0778 -1.381939 5.679160 
1 1 1  -37    6    8 o   13.094   4.1044  -0.0145   1.5060   0.2796   2.8017  -0.3564   3.2563   13.005   5.6853   13.183   5.9212 -0.1778450 8.208749 
1 1 1  -37    6    9 o   65.187   2.1585   44.367   1.9787   44.992   4.2271   43.816   3.7202   65.452   3.2292   64.922   2.8651 0.5301132 4.316997 
1 1 1  -37    6   10 o   21.417   4.3836   5.5222   1.4179   7.5418   3.1519   3.8707   2.5774   24.728   6.3428   18.106   6.0525 6.622135 8.767153 
1 1 1  -37    6   11 o   31.557   3.7891   10.727   1.4611   14.405   4.3284   8.8535   2.2057   34.342   6.5373   28.771   3.8332 5.571287 7.578251 
1 1 1  -37    6   12 o   18.133   4.6544   3.5872   1.3438   4.4360   4.4452   3.2195   1.9261   19.542   7.7163   16.725   5.2070 2.816233 9.308769 
1 1 1  -37    6   13 o   15.133   3.9584   2.2386   1.1580   3.6004   2.4453   1.0138   2.1995   17.495   5.8953   12.771   5.2841 4.724007 7.916866 
1 1 1  -37    6   14 o   31.147   2.7606   10.519   1.2124   10.178   2.4975   10.841   2.3562   30.539   4.0890   31.755   3.7100 -1.215406 5.521277 
1 1 1  -37    6   15 o   32.544   2.4939   11.338   1.1430   9.8488   2.1934   12.958   2.3869   30.254   3.6249   34.834   3.4262 -4.579479 4.987864 
1 1 1  -37    6   16 o   20.450   3.5788   4.9122   1.0312   3.6157   1.8586   6.5280   2.3163   17.431   5.0438   23.469   5.0785 -6.037355 7.157570 
1 1 1  -37    6   17 o   31.612   2.5835   10.814   1.1544   10.383   2.2548   11.265   2.3654   30.977   3.6395   32.247   3.6677 -1.269337 5.167059 
1 1 1  -37    6   18 o   38.291   2.4274   15.797   1.3125   14.773   2.5190   16.911   2.7402   37.022   3.4020   39.559   3.4635 -2.536613 4.854839 
1 1 1  -37    6   19 o   22.914   3.4056   6.1990   1.0423   5.6986   1.8033   6.8843   2.4699   22.246   4.2063   23.583   5.3572 -1.337162 6.811206 
1 1 1  -37    6   20 o   28.735   3.0775   9.2868   1.1909   12.749   2.6788   6.5157   2.1443   33.948   3.9454   23.522   4.7242 10.42613 6.155028 
1 1 1  -37    6   21 o   9.5251   3.1002  -0.7041   0.8754  -1.3302   1.4223   0.2980   2.2764   7.5163   3.5517   11.534   5.0822 -4.017454 6.200318 
1 1 1  -37    6   22 o   17.563   3.9116   3.9550   1.0852   3.6434   2.6450   4.1718   1.8401   16.735   6.0912   18.392   4.9092 -1.657639 7.823243 
1 1 1  -37    6   23 o   11.720   3.3037   0.8337   0.9152  -0.7834   1.9476   2.2671   1.7265   9.5380   4.3939   13.901   4.9348 -4.363142 6.607443 
1 1 1  -37    7    1 o   54.769   2.4682   31.822   1.9020   34.689   3.7571   28.883   3.8523   57.458   3.2694   52.079   3.6985 5.379005 4.936350 
1 1 1  -37    7    2 f   16.677   4.3042   2.8344   1.3915   1.1674   2.8047   4.4759   2.7617   14.074   5.9035   19.279   6.2652 -5.204700 8.608315 
1 1 1  -37    7    3 o   48.136   2.3448   24.449   1.5674   23.366   3.4499   25.350   2.8723   46.885   3.6791   49.387   2.9080 -2.502289 4.689535 
1 1 1  -37    7    4 o   59.332   2.1576   36.793   1.8028   35.088   3.7294   38.388   3.4898   57.858   3.2229   60.807   2.8696 -2.949463 4.315269 
1 1 1  -37    7    5 o   26.861   3.5992   8.1221   1.2943   8.7060   3.0781   7.6984   2.2333   27.043   5.8564   26.679   4.1855 0.3642044 7.198322 
1 1 1  -37    7    6 o   13.958   4.1298   1.0192   1.3792  -0.0461   2.6173   2.2057   2.9153   12.303   5.4318   15.613   6.2223 -3.309279 8.259639 
1 1 1  -37    7    7 o   16.713   4.4648   2.8794   1.4806   1.7971   3.0628   3.8922   2.8662   15.224   6.2595   18.201   6.3685 -2.976797 8.929685 
1 1 1  -37    7    8 o   35.365   2.6636   13.364   1.3315   13.173   2.6941   13.551   2.6327   35.070   3.8411   35.660   3.6914 -0.5899048 5.327296 
1 1 1  -37    7    9 o   17.437   4.0957   3.5188   1.1949   2.8477   2.4115   4.1779   2.3685   16.140   5.8219   18.733   5.7624 -2.592615 8.191449 
1 1 1  -37    7   10 o   13.017   4.1841  -0.9026   1.6808  -2.4730   4.0888   0.1935   2.8539   13.025   6.1155   13.009   5.7122 0.1545334E-01 8.368298 
1 1 1  -37    7   11 o   24.200   4.3587   7.1155   1.3977   6.3130   4.3008   7.5018   2.0705   21.953   7.7891   26.447   3.9144 -4.494934 8.717412 
1 1 1  -37    7   12 o   17.055   4.5500   2.9804   1.2629   4.1042   4.3192   2.5160   1.7848   19.047   7.5791   15.063   5.0366 3.983433 9.100056 
1 1 1  -37    7   13 o   13.376   3.8486   1.2895   1.1473   1.9692   2.4054   0.6697   2.1934   14.519   5.6933   12.233   5.1800 2.286178 7.697176 
1 1 1  -37    7   14 o   20.722   3.5543   5.0969   1.0402   5.9412   2.0122   4.1933   2.1535   22.780   4.5775   18.664   5.4385 4.115885 7.108528 
1 1 1  -37    7   15 o   23.233   3.3309   6.2564   1.0536   6.3867   2.0122   6.1133   2.2118   23.686   4.4121   22.781   4.9912 0.9052925 6.661751 
1 1 1  -37    7   16 o   34.264   2.5547   12.611   1.2331   11.394   2.3101   14.005   2.6450   32.541   3.5496   35.986   3.6750 -3.445305 5.109302 
1 1 1  -37    7   17 o   11.333   3.4934   0.2397   1.0349  -0.1905   1.8493   0.7864   2.3501   10.173   4.5189   12.493   5.3286 -2.320172 6.986735 
1 1 1  -37    7   18 o   14.401   3.7589   2.3019   1.0050   1.9937   1.8616   2.6634   2.1842   13.646   5.0889   15.157   5.5335 -1.510639 7.517736 
1 1 1  -37    7   19 o   15.507   3.8087   2.6803   1.1139   4.3377   2.1842   0.9554   2.2733   18.567   5.4984   12.446   5.2720 6.121568 7.617470 
1 1 1  -37    7   20 o   36.428   2.5188   14.354   1.2863   13.329   2.3501   15.593   2.8416   35.177   3.3403   37.679   3.7708 -2.501896 5.037534 
1 1 1  -37    7   21 o   19.536   4.3303   5.1553   1.3459   4.5926   2.8508   5.6586   2.5498   18.359   6.3583   20.712   5.8804 -2.352781 8.660677 
1 1 1  -37    7   22 o   23.954   3.3797   6.8109   1.0910   7.2223   2.5651   6.5065   1.8985   23.845   5.4889   24.063   3.9449 -0.2175827 6.759487 
1 1 1  -37    7   23 o   11.367   3.0497   0.5889   0.7991  -1.3978   1.5391   2.7341   1.6620   7.7818   3.6854   14.953   4.8602 -7.170877 6.099437 
1 1 1  -37    8    1 o   63.718   2.0223   42.169   1.8204   43.374   3.7663   41.042   3.5236   64.550   2.9173   62.887   2.8015 1.662594 4.044673 
1 1 1  -37    8    2 o   24.682   4.0750   7.2823   1.4191   9.6491   2.9798   5.1302   2.7095   28.838   5.3669   20.525   6.1334 8.312477 8.149952 
1 1 1  -37    8    3 o   49.188   2.3792   25.430   1.6503   27.203   3.5021   23.851   3.1212   50.739   3.4511   47.637   3.2760 3.102001 4.758334 
1 1 1  -37    8    4 o   60.077   2.0795   37.316   1.7521   34.022   3.1949   41.315   3.8799   57.281   2.7888   62.872   3.0856 -5.591030 4.159095 
1 1 1  -37    8    5 o   47.312   2.3091   23.530   1.5437   24.619   3.0904   22.444   3.0843   48.459   3.1887   46.165   3.3405 2.293781 4.618101 
1 1 1  -37    8    6 o   17.622   4.4293   3.4845   1.4231   2.2610   2.8447   4.7094   2.8477   15.585   6.1668   19.659   6.3598 -4.074396 8.858685 
1 1 1  -37    8    7 o   19.295   4.2896   4.4355   1.3747   5.9443   2.6419   2.7986   2.8662   22.194   5.8633   16.395   6.2629 5.799454 8.579177 
1 1 1  -37    8    8 o   19.758   4.3746   4.7462   1.3789   4.0059   2.9614   5.3914   2.5805   18.394   6.4698   21.122   5.8897 -2.728222 8.749139 
1 1 1  -37    8    9 o   20.922   4.3275   5.1729   1.4073   7.8428   3.1549   3.0228   2.5405   25.295   6.2618   16.549   5.9750 8.745903 8.655082 
1 1 1  -37    8   10 o   28.006   3.6511   10.559   1.2108   4.2670   3.3239   14.165   1.9046   18.950   6.8352   37.062   2.5695 -18.11195 7.302181 
1 1 1  -37    8   11 o   19.933   4.5087   4.3511   1.1640   6.4881   4.3346   3.5666   1.5913   22.146   7.8235   17.720   4.4841 4.425629 9.017448 
1 1 1  -37    8   12 o   28.132   4.1956   10.709   1.3123   6.0611   4.5558   12.589   1.8432   21.392   7.9642   34.873   2.6428 -13.48070 8.391212 
1 1 1  -37    8   13 o   20.322   3.9493   4.9968   1.1719   5.3268   2.3531   4.6694   2.3347   21.021   5.5246   19.623   5.6450 1.397402 7.898571 
1 1 1  -37    8   14 o   27.342   2.4459   7.9188   0.9087   7.5571   1.5483   8.4326   2.1995   26.860   2.8821   27.824   3.9527 -0.9634533 4.891853 
1 1 1  -37    8   15 o   40.848   1.9675   17.458   1.1358   17.010   2.2948   17.897   2.2487   40.285   2.8482   41.410   2.7152 -1.124725 3.935001 
1 1 1  -37    8   16 o   16.350   4.0154   3.0906   1.1793   4.1687   2.2886   1.9446   2.4330   18.384   5.6663   14.316   5.6910 4.068158 8.030815 
1 1 1  -37    8   17 o   15.058   3.7531   2.5865   0.9994   2.8662   1.7910   2.2333   2.2610   15.586   5.0437   14.530   5.5591 1.055836 7.506151 
1 1 1  -37    8   18 o   13.143   3.5980   1.3651   1.0085  -0.1720   1.8432   3.2225   2.2272   10.092   4.4956   16.193   5.6189 -6.101706 7.196003 
1 1 1  -37    8   19 o   15.053   3.7621   2.5736   1.0379   3.2686   1.8033   1.6312   2.4453   16.434   5.0224   13.672   5.6025 2.761835 7.524125 
1 1 1  -37    8   20 o   39.923   2.1836   16.681   1.2104   13.228   2.1135   21.307   2.8324   35.260   2.9971   44.585   3.1764 -9.325748 4.367127 
1 1 1  -37    8   21 o   20.144   3.9463   5.2486   1.1602   5.0657   2.6143   5.3944   2.0859   19.400   6.0715   20.889   5.0428 -1.488388 7.892604 
1 1 1  -37    8   22 o   6.7610   2.2946  -1.6056   0.6223  -0.8602   1.3578  -2.2364   1.1489   7.7991   3.6216   5.7228   2.8185 2.076357 4.589148 
1 1 1  -37    8   23 o   8.8687   2.9696  -1.4255   0.8575   0.2703   2.3009  -2.4330   1.3670   11.395   5.0539   6.3419   3.1195 5.053600 5.939143 
1 1 1  -37    9    1 o   18.657   4.3589   4.1449   1.3248   4.4267   2.9399   3.9137   2.4115   19.128   6.4641   18.187   5.8494 0.9411983 8.717807 
1 1 1  -37    9    2 o   26.370   3.1802   7.6716   1.1464   8.2667   2.5498   7.1854   2.0828   26.929   4.9168   25.811   4.0347 1.117128 6.360346 
1 1 1  -37    9    3 o   14.643   3.9629   1.2577   1.3100  -1.4868   2.5897   4.0673   2.6511   10.813   5.0136   18.473   6.1384 -7.660085 7.925705 
1 1 1  -37    9    4 o   39.289   2.5220   16.415   1.3842   16.825   2.5713   15.938   2.9983   40.036   3.2112   38.542   3.8896 1.494442 5.043909 
1 1 1  -37    9    5 o   30.407   3.6227   10.798   1.4497   8.1009   3.1181   13.142   2.7095   25.804   6.1254   35.010   3.8696 -9.206030 7.245323 
1 1 1  -37    9    6 o   36.777   2.6399   14.485   1.3522   15.056   2.5037   13.815   2.9399   37.815   3.3104   35.739   4.1130 2.076565 5.279750 
1 1 1  -37    9    7 o   14.296   4.1423   0.1109   1.5483   3.8246   3.0874  -3.6250   3.1058   18.150   6.5834   10.442   5.0293 7.707173 8.284626 
1 1 1  -37    9    8 o   37.316   2.9594   15.113   1.4960   14.862   3.5420   15.295   2.5897   36.559   4.8442   38.073   3.4010 -1.513786 5.918889 
1 1 1  -37    9    9 o   21.889   3.9482   5.5592   1.3022   2.7464   2.3654   9.0040   2.8969   15.945   5.7646   27.833   5.3966 -11.88821 7.896452 
1 1 1  -37    9   10 o   24.783   4.1864   7.7753   1.3312   5.1425   4.2793   8.9641   1.9323   20.377   7.6908   29.189   3.3100 -8.812347 8.372842 
1 1 1  -37    9   11 o   34.454   3.6917   13.430   1.1668   13.673   4.4943   13.345   1.5759   32.800   7.0535   36.109   2.1822 -3.308819 7.383374 
1 1 1  -37    9   12 o   22.486   4.3039   6.1356   1.2540   5.4098   4.5189   6.4143   1.7357   20.437   7.8474   24.535   3.5371 -4.098082 8.607713 
1 1 1  -37    9   13 o   26.162   3.0946   7.6641   1.1146   8.1193   2.1811   7.1885   2.2794   27.308   3.9936   25.016   4.7283 2.292088 6.189157 
1 1 1  -37    9   14 o   39.361   2.1403   16.225   1.1840   14.730   2.1811   17.999   2.5897   37.466   2.9108   41.257   3.1385 -3.791191 4.280523 
1 1 1  -37    9   15 o   9.4452   3.0722  -1.2803   0.9631   0.1321   2.0244  -2.5620   1.8371   11.043   4.8301   7.8475   3.7977 3.195241 6.144310 
1 1 1  -37    9   16 o   30.726   2.3631   9.8824   0.9945   8.6139   1.6835   11.714   2.4299   28.591   2.9440   32.861   3.6973 -4.269661 4.726211 
1 1 1  -37    9   17 o   13.037   3.8596   1.1007   1.2016   2.0306   2.5375   0.2642   2.2825   14.423   5.7835   11.652   5.1124 2.770562 7.719157 
1 1 1  -37    9   18 o   24.171   3.6890   7.1574   1.2236   7.4066   2.3931   6.8966   2.5037   24.800   5.0001   23.542   5.4252 1.258060 7.377991 
1 1 1  -37    9   19 o   11.337   3.3683   0.4700   0.9114  -0.5837   1.5852   1.8954   2.1443   8.9165   4.0549   13.758   5.3794 -4.841442 6.736503 
1 1 1  -37    9   20 o   14.617   3.1651   1.2477   0.9735   5.7108   2.1780  -2.3593   1.7603   21.547   5.1224   7.6863   3.7193 13.86104 6.330257 
1 1 1  -37    9   21 o   24.431   3.2137   6.9817   1.0668   6.7092   1.9169   7.3236   2.4054   24.462   3.9182   24.401   5.0950 0.6047440E-01 6.427386 
1 1 1  -37    9   22 o   17.629   4.0229   4.0458   1.1775   5.0596   2.3040   2.9860   2.4084   19.718   5.5872   15.540   5.7897 4.178083 8.045896 
1 1 1  -37    9   23 o   27.427   2.4936   8.3510   0.9654   8.4480   1.8770   8.2483   1.9876   27.695   3.3887   27.159   3.6591 0.5360184 4.987209 
1 1 1  -37   10    1 o   28.075   3.7465   9.0907   1.4283   9.5785   2.6204   8.5064   3.1396   29.600   4.4264   26.551   6.0459 3.048737 7.493061 
1 1 1  -37   10    2 o   11.262   3.6853  -1.6477   1.4057  -0.4639   2.5375  -3.1181   3.1519   11.665   5.2335   10.860   5.1901 0.8055267 7.370694 
1 1 1  -37   10    3 o   23.116   3.9985   6.3971   1.2845   6.7799   2.2702   5.8982   2.9583   24.399   4.8239   21.833   6.3784 2.565651 7.997079 
1 1 1  -37   10    4 o   26.931   4.0661   8.6349   1.5013   8.1254   3.1058   9.1115   2.9061   25.876   6.0948   27.987   5.3839 -2.111856 8.132246 
1 1 1  -37   10    5 o   22.678   4.4875   6.2581   1.4944   8.2114   3.3608   4.6940   2.6911   25.688   6.5262   19.667   6.1610 6.021564 8.974937 
1 1 1  -37   10    6 o   20.983   4.4924   5.4202   1.4925   4.0520   3.0996   6.6908   2.8785   18.526   6.6086   23.439   6.0872 -4.912666 8.984860 
1 1 1  -37   10    7 o   16.419   4.1478   2.6501   1.2068   5.1302   3.0290   1.0076   2.0060   20.388   6.5555   12.450   5.0835 7.937788 8.295527 
1 1 1  -37   10    8 o   32.697   3.0109   11.687   1.3736   10.128   2.8293   13.157   2.6696   30.302   4.6685   35.093   3.8036 -4.790670 6.021843 
1 1 1  -37   10    9 o   54.075   2.4281   30.858   1.8556   32.308   3.8154   29.485   3.6127   55.297   3.4499   52.852   3.4177 2.444893 4.856199 
1 1 1  -37   10   10 o   28.709   4.3349   9.1665   1.4659   12.641   4.7370   7.6093   2.1228   30.851   7.6946   26.567   3.9950 4.283554 8.669850 
1 1 1  -37   10   11 o   15.668   4.2306   2.3461   1.2519   1.2810   3.8615   2.8570   1.8524   15.517   6.7284   15.818   5.1306 -0.3013906 8.461294 
1 1 1  -37   10   12 o   44.764   2.6848   21.831   1.5004   20.607   4.0489   22.552   2.3839   42.863   4.7231   46.666   2.5542 -3.802906 5.369500 
1 1 1  -37   10   13 o   58.390   1.7080   35.313   1.3970   34.121   2.9921   36.357   2.6204   57.305   2.6107   59.476   2.2029 -2.170944 3.415952 
1 1 1  -37   10   14 o   18.761   4.0438   4.3207   1.1887   3.4038   2.3501   5.2593   2.4054   16.865   5.7794   20.658   5.6576 -3.793545 8.087662 
1 1 1  -37   10   15 o   35.368   2.6638   13.590   1.3311   13.480   2.7187   13.695   2.6081   35.153   3.8670   35.584   3.6648 -0.4304848 5.327682 
1 1 1  -37   10   16 o   24.601   3.2092   6.8810   1.0857   5.4098   2.0091   8.6108   2.3624   21.410   4.8097   27.793   4.2500 -6.382086 6.418382 
1 1 1  -37   10   17 o   26.621   3.3274   8.2404   1.2044   8.3650   2.6665   8.1377   2.1965   26.229   5.2686   27.014   4.0655 -0.7847099 6.654821 
1 1 1  -37   10   18 o   29.781   2.7258   9.8125   1.1321   9.9164   2.0859   9.6891   2.4760   30.237   3.4492   29.324   4.2218 0.9128647 5.451641 
1 1 1  -37   10   19 o   13.713   3.8573   1.8095   1.1150   1.7295   2.1166   1.8985   2.3562   13.440   5.3190   13.986   5.5877 -0.5466394 7.714523 
1 1 1  -37   10   20 o   17.058   3.8614   3.6874   1.0618   3.9752   1.9476   3.3423   2.3347   17.840   5.1636   16.276   5.7426 1.564232 7.722723 
1 1 1  -37   10   21 o   18.306   3.9827   4.3314   1.2092   2.6081   2.4607   5.9965   2.3777   14.950   5.7796   21.661   5.4812 -6.710715 7.965405 
1 1 1  -37   10   22 o   13.207   3.7630   1.5541   1.1240   2.4484   2.0459   0.4639   2.4945   14.409   5.3426   12.004   5.3008 2.405392 7.526086 
1 1 1  -37   10   23 o   10.479   3.3280  -0.0525   1.0241  -0.1567   1.9354   0.0645   2.1750   10.106   4.5507   10.851   4.8572 -0.7444916 6.655982 
1 1 1  -37   11    1 o   53.601   2.3123   30.286   1.7237   38.197   3.6096   23.055   3.2993   60.545   2.9809   46.657   3.5357 13.88826 4.624649 
1 1 1  -37   11    2 o   19.644   3.9387   3.8953   1.4391  -0.5714   2.7494   8.8013   3.0198   12.017   5.4168   27.271   5.7195 -15.25469 7.877463 
1 1 1  -37   11    3 o   14.449   4.2530   1.3851   1.4383   1.4899   2.8447   1.2780   2.9092   14.540   6.0122   14.359   6.0172 0.1808100 8.506069 
1 1 1  -37   11    4 o   43.175   2.7175   19.947   1.6588   20.589   3.3393   19.314   3.2963   43.893   3.8038   42.456   3.8819 1.437229 5.434944 
1 1 1  -37   11    5 o   14.058   3.8803   1.7518   1.1085   1.6558   2.4545   1.8309   2.0214   14.212   5.6926   13.903   5.2745 0.3083773 7.760603 
1 1 1  -37   11    6 o   13.661   4.0201   1.0394   1.3007   0.1505   2.5651   1.9538   2.6388   12.412   5.4329   14.909   5.9269 -2.497530 8.040153 
1 1 1  -37   11    7 o   19.584   4.4514   4.6431   1.4166   3.9444   2.9614   5.2838   2.7156   18.325   6.4673   20.844   6.1182 -2.518524 8.902716 
1 1 1  -37   11    8 o   34.835   2.6229   12.872   1.2806   10.432   2.3900   15.689   2.7587   31.225   3.8270   38.444   3.5879 -7.219036 5.245852 
1 1 1  -37   11    9 o   27.914   4.8231   9.7141   1.8462   11.188   4.3622   8.6323   3.2010   29.198   7.4457   26.630   6.1328 2.567720 9.646235 
1 1 1  -37   11   10 o   13.971   4.3274   0.8761   1.3254   1.5452   4.4575   0.5929   1.8862   16.441   7.1795   11.500   4.8332 4.941492 8.654751 
1 1 1  -37   11   11 o   50.175   2.8939   28.878   1.7035   22.284   4.6418   32.701   2.6911   44.024   5.2719   56.326   2.3889 -12.30155 5.787870 
1 1 1  -37   11   12 o   37.507   3.4170   16.838   1.3346   13.228   4.0243   18.629   1.9968   32.511   6.4175   42.503   2.3490 -9.991570 6.833924 
1 1 1  -37   11   13 o   36.842   2.2495   14.378   1.1717   14.312   2.3101   14.445   2.3777   36.783   3.1402   36.900   3.2219 -0.1162567 4.499028 
1 1 1  -37   11   14 o   56.305   2.0272   33.273   1.6131   33.546   3.1703   32.990   3.2840   56.601   2.8006   56.010   2.9316 0.5915871 4.054312 
1 1 1  -37   11   15 o   13.419   3.4018   1.6432   0.9015   3.1918   1.8217   0.1260   1.7848   16.391   5.0559   10.447   4.5526 5.944356 6.803607 
1 1 1  -37   11   16 o   22.567   3.7531   6.2221   1.1787   5.9627   2.3839   6.4758   2.3316   21.978   5.4445   23.156   5.1672 -1.178362 7.506159 
1 1 1  -37   11   17 o   16.877   3.6669   3.5048   1.0042   2.4545   2.3716   4.2762   1.7418   14.818   5.6864   18.935   4.6314 -4.117120 7.333791 
1 1 1  -37   11   18 o   21.050   3.3156   5.2494   0.9630   4.7831   1.9046   5.7262   1.9476   19.988   4.8145   22.111   4.5600 -2.122484 6.631235 
1 1 1  -37   11   19 o   38.496   2.2946   15.989   1.2330   12.749   2.3931   19.433   2.5436   34.241   3.4945   42.751   2.9749 -8.509670 4.589273 
1 1 1  -37   11   20 o   12.305   3.4894   1.3373   0.9328   0.9523   1.9016   1.7080   1.8309   11.709   4.8832   12.901   4.9859 -1.191951 6.978862 
1 1 1  -37   11   21 o   20.446   3.9205   5.4556   1.2402   3.3178   2.5037   7.5540   2.4576   16.159   5.9219   24.734   5.1392 -8.575069 7.840924 
1 1 1  -37   11   22 o   15.587   3.7958   2.9518   1.0034   1.9261   1.7510   4.3284   2.3501   13.165   4.9303   18.008   5.7726 -4.843048 7.591535 
1 1 1  -37   12    1 o   17.505   4.3098   3.3605   1.2964   5.2900   3.0904   1.9661   2.2333   20.620   6.6208   14.389   5.5192 6.230420 8.619544 
1 1 1  -37   12    2 o   16.863   3.8748   2.3357   1.2336  -0.8448   2.1320   6.7031   2.9276   10.314   4.6938   23.411   6.1665 -13.09692 7.749613 
1 1 1  -37   12    3 o   29.044   4.0576   9.9170   1.6013   11.142   3.4406   8.8504   2.9952   30.697   5.8154   27.391   5.6601 3.305473 8.115125 
1 1 1  -37   12    4 o   56.391   2.2644   33.120   1.7915   36.766   3.9598   30.109   3.2717   59.081   3.3512   53.701   3.0462 5.378998 4.528759 
1 1 1  -37   12    5 o   17.425   4.5557   3.1900   1.5342   1.5421   2.9184   5.0166   3.2348   14.708   6.0861   20.142   6.7806 -5.434195 9.111371 
1 1 1  -37   12    6 o   20.377   4.5225   5.1023   1.4625   4.5558   3.2809   5.5419   2.6388   19.362   6.8099   21.392   5.9530 -2.030409 9.045072 
1 1 1  -37   12    7 o   15.350   4.0455   1.6924   1.2853  -0.8110   2.2856   4.9091   2.9368   10.722   4.8741   19.979   6.4581 -9.256828 8.090982 
1 1 1  -37   12    8 o   36.981   3.1508   14.994   1.6333   15.461   3.5574   14.598   3.0198   37.268   4.7727   36.695   4.1147 0.5731659 6.301528 
1 1 1  -37   12    9 o   42.268   4.1646   22.938   1.5506   16.263   5.4589   25.587   2.1658   34.554   8.0425   49.982   2.1665 -15.42768 8.329230 
1 1 1  -37   12   10 o   18.049   4.7955   3.4844   1.3152   5.8153   4.9275   2.6358   1.7940   20.848   8.1541   15.250   5.0496 5.597719 9.591010 
1 1 1  -37   12   11 o   14.886   3.8493   2.1434   1.1462   0.4669   2.4791   3.5850   2.1320   12.448   5.3943   17.323   5.4927 -4.875095 7.698616 
1 1 1  -37   12   12 o   21.978   4.0823   6.1845   1.2367   3.2317   4.5681   7.2806   1.6957   17.760   7.4957   26.196   3.2367 -8.435568 8.164626 
1 1 1  -37   12   13 f   47.041   1.9884   23.103   1.2922   16.340   2.3808   31.132   2.8262   39.363   3.0241   54.718   2.5825 -15.35460 3.976793 
1 1 1  -37   12   14 o   19.025   3.8715   4.3875   1.1811   2.3869   2.3470   6.4143   2.3777   14.950   5.6800   23.101   5.2623 -8.150514 7.743032 
1 1 1  -37   12   15 o   25.103   2.8404   6.9176   1.0026   6.3683   1.8555   7.5633   2.1811   24.122   3.8460   26.084   4.1809 -1.962311 5.680831 
1 1 1  -37   12   16 o   18.722   3.7920   4.3068   1.0250   4.6172   2.5498   4.0980   1.7142   18.871   6.0092   18.572   4.6267 0.2995281 7.583974 
1 1 1  -37   12   17 o   11.785   3.1355   1.0286   0.7814  -0.3348   1.5053   2.5006   1.6251   8.9742   4.0284   14.596   4.8060 -5.621923 6.270991 
1 1 1  -37   12   18 o   41.535   2.4716   18.833   1.4217   14.371   2.7863   23.482   2.9030   36.119   3.8571   46.951   3.0916 -10.83204 4.943172 
1 1 1  -37   12   19 f   24.757   3.0537   6.8822   1.0267   5.4651   1.7603   8.8658   2.4637   21.726   4.2009   27.787   4.4332 -6.060730 6.107455 
1 1 1  -37   12   20 o   49.789   2.1790   26.496   1.5252   23.962   2.8140   29.494   3.3300   47.325   2.9730   52.252   3.1865 -4.926868 4.358045 
1 1 1  -37   12   21 o   8.4690   2.6927  -0.3952   0.6794  -0.9062   1.3087   0.1567   1.4131   7.5732   3.5317   9.3647   4.0656 -1.791526 5.385316 
1 1 1  -37   12   22 o   16.657   3.6904   3.5400   1.0584   1.9354   2.5498   4.6787   1.8094   13.808   5.6998   19.506   4.6891 -5.697798 7.380705 
1 1 1  -37   13    1 o   28.337   3.5123   8.9852   1.3618   11.259   3.1181   7.2223   2.4177   31.661   4.9242   25.013   5.0096 6.647781 7.024518 
1 1 1  -37   13    2 o   24.987   4.2051   7.5465   1.4842   5.4282   2.7955   9.9441   3.1642   20.980   6.2220   28.995   5.6583 -8.014381 8.410102 
1 1 1  -37   13    3 o   37.169   3.0505   14.947   1.5759   19.575   3.4959   11.148   2.8692   42.506   4.1123   31.832   4.5069 10.67353 6.101061 
1 1 1  -37   13    4 o   50.609   2.3224   27.145   1.6419   24.306   3.4345   29.746   3.1457   47.807   3.5921   53.412   2.9448 -5.605911 4.644843 
1 1 1  -37   13    5 o   28.970   4.0278   10.168   1.6111   5.8675   3.1918   14.552   3.2532   21.547   6.7018   36.393   4.4696 -14.84582 8.055506 
1 1 1  -37   13    6 o   23.535   3.7398   6.5951   1.2746   4.0458   2.6235   9.0040   2.4791   18.374   6.1063   28.697   4.3194 -10.32399 7.479593 
1 1 1  -37   13    7 o   13.942   4.2555   0.8066   1.5288   0.9830   3.1672   0.6420   2.9553   14.294   6.1441   13.591   5.8895 0.7034063 8.510963 
1 1 1  -37   13    8 o   24.366   3.9753   6.6893   1.2557   9.8949   3.4560   4.8599   1.9722   28.290   6.2738   20.442   4.8838 7.848581 7.950586 
1 1 1  -37   13    9 o   53.838   2.9883   31.286   1.6292   32.726   5.9351   30.741   2.2456   52.853   5.6148   54.823   2.0481 -1.970184 5.976632 
1 1 1  -37   13   10 o   45.335   2.8923   23.149   1.4253   20.377   4.5005   24.435   2.0859   41.861   5.3755   48.808   2.1368 -6.946243 5.784598 
1 1 1  -37   13   11 o   31.250   3.2615   10.967   1.2438   11.305   3.3853   10.770   1.9661   30.549   5.7519   31.952   3.0767 -1.403017 6.523051 
1 1 1  -37   13   12 o   30.902   4.2572   11.682   1.5081   11.674   4.6049   11.686   2.2426   28.729   7.8104   33.074   3.3902 -4.344494 8.514428 
1 1 1  -37   13   13 o   15.400   3.7700   2.6558   1.0172   1.7234   1.9108   3.7171   2.1750   13.316   5.1058   17.485   5.5482 -4.168900 7.540040 
1 1 1  -37   13   14 o   39.504   2.3553   16.681   1.3137   17.022   2.7310   16.365   2.5313   39.816   3.4295   39.192   3.2294 0.6236382 4.710695 
1 1 1  -37   13   15 o   14.940   3.4313   2.5794   0.8398   3.2809   1.7633   1.9415   1.6036   16.537   4.9492   13.343   4.7540 3.194416 6.862569 
1 1 1  -37   13   16 o   54.880   1.9558   31.810   1.5119   31.104   3.1549   32.459   2.9030   54.138   2.9138   55.623   2.6096 -1.485004 3.911545 
1 1 1  -37   13   17 o   46.071   2.0061   22.192   1.2950   19.430   2.3439   25.602   2.8938   42.992   2.7260   49.151   2.9438 -6.158890 4.012148 
1 1 1  -37   13   18 o   31.172   2.9803   10.911   1.3096   12.254   2.7648   9.7014   2.4883   33.013   4.1875   29.331   4.2418 3.681551 5.960521 
1 1 1  -37   13   19 o   20.859   3.5997   5.3415   1.0356   4.8998   1.8309   5.9167   2.3839   20.203   4.6284   21.516   5.5145 -1.313305 7.199429 
1 1 1  -37   13   20 o   20.268   4.1683   5.4409   1.2574   5.7293   2.7679   5.2009   2.3040   20.473   6.2156   20.064   5.5557 0.4088535 8.336639 
1 1 1  -37   13   21 o   20.158   3.8125   5.1947   1.0941   4.9306   1.9415   5.5357   2.5068   19.968   4.8932   20.348   5.8480 -0.3795910 7.625075 
1 1 1  -37   13   22 o   11.000   3.4236   0.3502   1.0334   0.6205   1.9077   0.0307   2.2548   11.046   4.7586   10.954   4.9234 0.9166718E-01 6.847187 
1 1 1  -37   14    1 f   22.777   4.4478   6.5443   1.4966   7.5233   2.9583   5.5419   3.0290   24.691   6.0336   20.863   6.5366 3.828232 8.895525 
1 1 1  -37   14    2 o   16.602   4.5211   2.9521   1.4898   3.4990   3.2348   2.4852   2.7617   17.524   6.6653   15.679   6.1103 1.844564 9.042232 
1 1 1  -37   14    3 o   11.007   3.4873  -0.2324   1.0398  -0.2150   1.6712  -0.2611   2.7525   9.7785   4.3257   12.236   5.4712 -2.457974 6.974644 
1 1 1  -37   14    4 o   54.022   2.4236   30.917   1.8395   30.072   3.4283   31.897   3.9690   53.419   3.2089   54.625   3.6330 -1.205296 4.847240 
1 1 1  -37   14    5 o   44.038   2.9932   21.259   1.8546   18.816   3.6833   23.737   3.7355   41.273   4.4621   46.803   3.9907 -5.529827 5.986331 
1 1 1  -37   14    6 o   30.437   3.5772   10.788   1.4493   12.482   2.7126   8.8443   3.1119   33.917   3.9989   26.956   5.9325 6.960306 7.154429 
1 1 1  -37   14    7 o   11.178   3.7572  -2.4997   1.5591  -2.4945   2.7034  -2.5068   3.6833   10.199   4.8558   12.157   5.7348 -1.957867 7.514454 
1 1 1  -37   14    8 f   34.608   3.0503   13.286   1.4752   11.803   3.0536   14.672   2.8539   32.417   4.7098   36.799   3.8776 -4.381767 6.100651 
1 1 1  -37   14    9 o   56.016   3.0848   35.652   1.8954   31.697   5.9136   37.518   2.7894   51.690   5.7203   60.341   2.3113 -8.651268 6.169565 
1 1 1  -37   14   10 o   17.580   3.9579   3.6314   1.1429   2.1197   3.3577   4.4114   1.7326   15.616   6.4990   19.545   4.5191 -3.929379 7.915795 
1 1 1  -37   14   11 o   16.291   4.7305   2.2398   1.7523   5.0074   4.0735   0.1505   3.0751   19.506   7.4620   13.076   5.8163 6.430840 9.461042 
1 1 1  -37   14   12 o   14.736   4.0906   1.4312   1.3779  -2.2426   4.2332   3.2041   2.0429   13.057   6.1560   16.415   5.3884 -3.357632 8.181184 
1 1 1  -37   14   13 o   14.492   3.6694   2.3169   0.9483   2.0459   1.7388   2.6419   2.0859   13.764   4.9457   15.221   5.4221 -1.456828 7.338852 
1 1 1  -37   14   14 o   44.985   2.0088   22.046   1.1845   17.212   2.7464   25.713   2.0828   39.970   3.4356   50.001   2.0828 -10.03173 4.017590 
1 1 1  -37   14   15 o   18.191   3.4616   4.0317   1.0218   6.1133   1.9446   1.7265   2.1535   22.946   4.3940   13.436   5.3501 9.509749 6.923171 
1 1 1  -37   14   16 o   31.538   2.7731   10.994   1.2331   12.196   2.6173   9.9226   2.3316   33.142   3.9487   29.934   3.8946 3.207426 5.546177 
1 1 1  -37   14   17 o   15.525   3.9125   2.8352   1.0828   2.9983   1.9415   2.6296   2.4484   15.797   5.2530   15.253   5.7996 0.5434351 7.824959 
1 1 1  -37   14   18 o   21.415   3.3372   5.6532   1.0304   3.3393   2.1688   7.7476   1.9630   16.334   5.5521   26.496   3.7043 -10.16214 6.674390 
1 1 1  -37   14   19 o   41.443   2.0123   18.248   1.1778   17.117   2.2671   19.470   2.4515   40.127   2.8249   42.759   2.8666 -2.631771 4.024609 
1 1 1  -37   14   20 f   24.421   3.4321   7.2534   1.1333   6.4604   2.5405   7.8920   2.0459   22.291   5.6809   26.551   3.8528 -4.260784 6.864135 
1 1 1  -37   14   21 o   13.980   3.5633   2.3166   0.9020   2.4422   1.8708   2.1995   1.7418   14.257   5.1294   13.702   4.9474 0.5549440 7.126520 
1 1 1  -37   15    1 o   21.307   4.2555   5.6137   1.4351   8.3804   2.9768   3.0382   2.7709   26.169   5.8377   16.445   6.1935 9.724159 8.511046 
1 1 1  -37   15    2 o   11.119   3.7765  -2.9047   1.5598  -3.8738   2.5989  -1.4500   3.9014   9.0529   4.4143   13.184   6.1287 -4.131340 7.552959 
1 1 1  -37   15    3 o   15.052   4.1987   1.7779   1.3849   4.0182   3.0013  -0.1413   2.5713   18.159   6.5004   11.945   5.3159 6.213186 8.397318 
1 1 1  -37   15    4 o   40.410   2.8823   17.792   1.6414   18.751   3.4929   16.942   3.0966   41.305   4.2281   39.514   3.9183 1.791191 5.764559 
1 1 1  -37   15    5 o   37.955   2.5647   15.462   1.3743   16.733   2.7955   14.233   2.7034   39.556   3.5337   36.354   3.7181 3.201347 5.129417 
1 1 1  -37   15    6 o   23.213   4.2668   6.6917   1.4054   6.3836   2.5928   7.0564   3.0689   22.871   5.6856   23.555   6.3637 -0.6841507 8.533619 
1 1 1  -37   15    7 o   24.643   3.9735   7.6337   1.4007   4.9091   3.2410   9.7075   2.4668   19.551   6.7786   29.734   4.1481 -10.18337 7.947097 
1 1 1  -37   15    8 o   36.340   3.7591   15.390   1.3278   15.163   4.6879   15.480   1.8524   33.972   7.1273   38.708   2.3928 -4.736488 7.518231 
1 1 1  -37   15    9 o   35.497   2.7843   13.352   1.2500   15.372   3.5297   12.245   1.9354   36.798   4.7961   34.197   2.8297 2.600723 5.568666 
1 1 1  -37   15   10 o   52.637   2.3569   28.753   1.4157   31.792   4.5803   27.393   2.0490   53.538   4.2777   51.737   1.9802 1.801422 4.713774 
1 1 1  -37   15   11 o   13.199   4.2890  -1.3682   1.7052   2.6941   4.3499  -3.9875   2.8047   16.980   7.2460   9.4179   4.5911 7.561597 8.578086 
1 1 1  -37   15   12 o   15.559   4.0558   2.2891   1.2933  -0.4270   3.7908   3.6956   1.9630   13.607   6.2104   17.510   5.2181 -3.902806 8.111571 
1 1 1  -37   15   13 o   30.780   2.5328   10.164   1.0927   8.7060   1.9814   11.956   2.4361   28.405   3.4878   33.155   3.6737 -4.749983 5.065671 
1 1 1  -37   15   14 o   28.026   3.1585   9.2696   1.1579   6.1102   2.3470   12.346   2.2856   22.240   5.3367   33.812   3.3798 -11.57286 6.316930 
1 1 1  -37   15   15 o   45.109   2.0692   21.531   1.3049   20.788   2.3808   22.432   2.8877   44.464   2.6772   45.754   3.1557 -1.290104 4.138340 
1 1 1  -37   15   16 o   55.291   1.8889   32.183   1.4452   30.877   3.2225   33.245   2.6204   53.949   2.9866   56.634   2.3135 -2.684654 3.777863 
1 1 1  -37   15   17 o   39.597   2.1512   16.696   1.2025   15.554   2.3009   17.947   2.5190   38.206   3.0112   40.988   3.0729 -2.781994 4.302310 
1 1 1  -37   15   18 o   15.252   3.8067   2.6799   1.0928   1.2012   2.1965   4.1441   2.1750   12.549   5.2416   17.955   5.5217 -5.406266 7.613408 
1 1 1  -37   15   19 o   7.7535   2.6152  -1.8727   0.8147  -0.8264   1.4377  -3.2410   1.8801   8.0998   3.7479   7.4073   3.6483 0.6925220 5.230386 
1 1 1  -37   15   20 o   39.207   2.2721   16.599   1.2536   14.948   2.3286   18.524   2.7156   37.184   3.1311   41.229   3.2933 -4.045113 4.544233 
1 1 1  -37   15   21 o   12.847   3.8004   1.4010   1.1705   0.7649   2.5098   1.9569   2.1934   12.221   5.3614   13.473   5.3877 -1.252367 7.600828 
1 1 1  -37   16    1 o   41.154   2.8758   18.649   1.6513   17.603   3.5420   19.562   3.0935   39.697   4.4613   42.610   3.6300 -2.912609 5.751513 
1 1 1  -37   16    2 o   9.9012   3.1795  -2.8044   1.1012  -6.6202   2.1197   1.3210   2.2917   6.5671   3.3199   13.235   5.4236 -6.668179 6.359019 
1 1 1  -37   16    3 o   50.767   2.4324   27.466   1.7409   29.393   3.7048   25.759   3.2840   52.346   3.5388   49.187   3.3382 3.158958 4.864834 
1 1 1  -37   16    4 o   17.707   4.6083   3.7667   1.5020   4.2363   3.3515   3.3853   2.7218   18.457   6.8390   16.957   6.1784 1.499531 9.216536 
1 1 1  -37   16    5 o   48.996   2.3404   25.528   1.6101   25.605   3.4529   25.461   3.0167   48.861   3.5334   49.132   3.0700 -0.2708855 4.680830 
1 1 1  -37   16    6 o   26.577   4.1817   8.7840   1.5823   6.3652   3.2225   11.118   3.1089   21.999   6.7122   31.154   4.9894 -9.154894 8.363494 
1 1 1  -37   16    7 o   16.000   4.4198   2.1555   1.4989   5.3883   3.5297  -0.2304   2.6051   20.141   7.0654   11.859   5.3120 8.282045 8.839552 
1 1 1  -37   16    8 o   21.194   3.9962   5.6709   1.3528   2.3163   3.9813   7.3974   2.0490   16.362   6.9557   26.026   3.9365 -9.663830 7.992408 
1 1 1  -37   16    9 o   50.723   2.5601   28.111   1.4588   26.496   4.5496   28.874   2.1473   48.360   4.7039   53.086   2.0225 -4.725975 5.120298 
1 1 1  -37   16   10 o   35.104   2.9669   13.763   1.3328   12.939   3.4345   14.285   2.1780   33.380   5.1445   36.827   2.9571 -3.446594 5.933854 
1 1 1  -37   16   11 o   17.484   4.5866   3.5119   1.3001   4.7862   4.3438   2.9676   1.8555   19.110   7.6019   15.857   5.1340 3.253106 9.173143 
1 1 1  -37   16   12 o   12.475   4.0961  -1.1160   1.7127  -1.2042   3.8277  -1.0445   3.0996   13.008   6.0559   11.942   5.5172 1.065773 8.192245 
1 1 1  -37   16   13 o   12.300   3.5740   1.1339   0.9952   1.3179   1.8217   0.9124   2.1934   12.318   4.9157   12.282   5.1893 0.3590584E-01 7.147928 
1 1 1  -37   16   14 o   46.882   1.9668   23.743   1.2328   19.747   2.8201   26.846   2.1903   42.793   3.2951   50.971   2.1486 -8.178612 3.933690 
1 1 1  -37   16   15 o   37.741   2.1224   15.188   1.1239   13.895   2.3255   16.398   2.1750   36.005   3.2294   39.477   2.7548 -3.471451 4.244745 
1 1 1  -37   16   16 o   55.661   2.0167   32.725   1.5855   33.617   3.2870   31.893   3.0628   56.323   2.9180   54.999   2.7844 1.323906 4.033303 
1 1 1  -37   16   17 o   24.253   3.1449   6.8406   1.0330   6.7860   1.8586   6.9089   2.3255   24.741   3.7560   23.766   5.0451 0.9750824 6.289731 
1 1 1  -37   16   18 o   29.433   2.2152   9.3429   0.9129   9.2160   1.9692   9.4525   1.7019   29.067   3.3872   29.799   2.8556 -0.7315292 4.430364 
1 1 1  -37   16   19 o   21.716   3.5532   6.1879   1.1232   3.4560   2.7832   8.0363   1.8831   16.375   6.1960   27.056   3.4800 -10.68097 7.106403 
1 1 1  -37   16   20 o   13.981   3.6954   2.2648   0.9956   2.7034   1.9231   1.7940   2.0644   14.797   5.2127   13.166   5.2395 1.631608 7.390844 
1 1 1  -37   17    1 f   60.599   2.1673   38.572   1.8333   41.361   4.1165   36.333   3.3055   62.300   3.3037   58.898   2.8061 3.402512 4.334611 
1 1 1  -37   17    2 o   41.934   2.5497   19.141   1.4828   22.788   2.9307   15.406   3.0013   46.372   3.1600   37.495   4.0023 8.876770 5.099401 
1 1 1  -37   17    3 o   24.071   4.3306   7.3124   1.4903   8.9180   3.1119   5.8368   2.8600   26.806   5.9606   21.336   6.2838 5.470373 8.661132 
1 1 1  -37   17    4 o   32.485   3.3529   12.189   1.4124   10.896   3.2932   13.160   2.4730   29.970   5.6998   34.999   3.5329 -5.029749 6.705849 
1 1 1  -37   17    5 o   26.812   3.8188   8.7289   1.4113   11.081   2.7494   6.2484   2.9000   31.549   4.3575   22.075   6.2725 9.473627 7.637528 
1 1 1  -37   17    6 f   39.772   2.9285   17.389   1.6416   19.596   3.4744   15.412   3.1119   42.177   4.1189   37.366   4.1641 4.810753 5.857006 
1 1 1  -37   17    7 o   24.736   5.1073   8.2364   1.8316   9.6369   4.5773   7.3021   3.0536   25.612   8.0375   23.860   6.3037 1.752710 10.21462 
1 1 1  -37   17    8 o   38.327   4.2250   18.258   1.6229   16.275   5.3391   19.123   2.3316   33.879   7.9983   42.775   2.7255 -8.895882 8.449930 
1 1 1  -37   17    9 o   51.231   2.8000   28.022   1.4810   30.447   5.3422   27.092   2.0490   51.037   5.2337   51.424   1.9923 -0.3878632 5.600063 
1 1 1  -37   17   10 o   43.078   2.8593   20.143   1.4156   21.307   4.4329   19.596   2.0797   42.667   5.1947   43.490   2.3911 -0.8221741 5.718591 
1 1 1  -37   17   11 o   28.499   4.5201   11.153   1.4631   8.6200   5.1947   12.147   2.0367   23.140   8.5252   33.859   3.0077 -10.71867 9.040243 
1 1 1  -37   17   12 o   24.002   4.7314   7.0323   1.3861   11.250   4.8077   5.3238   1.9476   26.837   8.2006   21.168   4.7219 5.668697 9.462833 
1 1 1  -37   17   13 o   9.9099   3.0923  -0.1132   0.8126  -0.8079   1.3732   0.8940   1.9907   7.9560   3.6743   11.864   4.9748 -3.907883 6.184566 
1 1 1  -37   17   14 o   25.545   3.4297   8.3150   1.1662   4.1810   2.5835   11.717   2.1258   18.023   6.0597   33.067   3.2144 -15.04384 6.859479 
1 1 1  -37   17   15 o   33.880   2.2316   12.243   1.0555   15.320   2.2548   9.5355   1.9845   38.002   2.9667   29.757   3.3345 8.244690 4.463229 
1 1 1  -37   17   16 o   27.077   2.9942   8.4011   1.0993   8.1592   2.4054   8.6047   2.0244   26.170   4.7726   27.984   3.6172 -1.813705 5.988493 
1 1 1  -37   17   17 o   14.018   3.8283   2.0997   1.0978   1.3824   2.2395   2.7894   2.1535   12.865   5.3280   15.171   5.4987 -2.305892 7.656570 
1 1 1  -37   17   18 o   11.903   3.2554   0.6137   0.9068   3.0044   1.9139  -1.5391   1.7234   15.581   5.2155   8.2251   3.8974 7.356402 6.510877 
1 1 1  -37   17   19 o   15.444   4.0330   2.6981   1.2190   4.9183   2.7064   0.8786   2.2180   18.849   6.2021   12.039   5.1571 6.809917 8.066077 
1 1 1  -37   17   20 o   21.375   3.8995   5.9529   1.1928   4.2639   2.1443   8.0701   2.6880   17.914   5.4772   24.837   5.5520 -6.923664 7.799021 
1 1 1  -37   18    1 o   22.585   4.2774   6.5806   1.4719   8.6538   2.8232   4.3223   3.0751   26.751   5.4657   18.419   6.5812 8.332401 8.554839 
1 1 1  -37   18    2 o   43.334   2.6699   20.420   1.6351   20.484   3.3393   20.358   3.2041   43.328   3.8535   43.339   3.6965 -0.1125336E-01 5.339793 
1 1 1  -37   18    3 o   45.474   2.5507   22.233   1.5849   22.929   3.7417   21.722   2.7494   45.597   4.1030   45.351   3.0313 0.2456055 5.101315 
1 1 1  -37   18    4 o   15.446   4.2401   2.5191   1.3306   2.8078   2.4883   2.1873   2.8600   15.777   5.8835   15.116   6.1074 0.6610765 8.480281 
1 1 1  -37   18    5 o   17.827   4.2842   3.8317   1.3697   5.3453   2.6235   2.1780   2.8662   20.549   6.0077   15.105   6.1095 5.443515 8.568397 
1 1 1  -37   18    6 o   16.191   4.2340   2.9047   1.3419   1.6189   3.0013   3.9444   2.4269   14.525   6.1004   17.857   5.8731 -3.331505 8.468069 
1 1 1  -37   18    7 o   19.321   4.2489   4.6049   1.3522   2.1504   4.4390   5.6801   1.9446   16.481   7.1810   22.161   4.5438 -5.679771 8.497825 
1 1 1  -37   18    8 o   13.674   4.3805   0.0025   1.7715   0.7711   4.1564  -0.5683   3.0874   14.988   6.7118   12.359   5.6308 2.628722 8.760942 
1 1 1  -37   18    9 o   50.324   2.5247   28.310   1.5593   23.747   4.1257   31.082   2.5068   45.816   4.5024   54.832   2.2859 -9.015549 5.049453 
1 1 1  -37   18   10 o   35.514   3.3954   14.795   1.3776   13.686   3.9137   15.397   2.1258   32.775   6.1963   38.254   2.7786 -5.478592 6.790817 
1 1 1  -37   18   11 o   17.006   4.6534   2.9992   1.2620   7.5602   4.5189   1.2319   1.7510   21.980   7.9656   12.032   4.8129 9.947947 9.306705 
1 1 1  -37   18   12 o   12.693   4.1911  -1.0364   1.7928  -1.5299   4.5005  -0.7096   2.9798   13.513   6.3641   11.873   5.4551 1.640042 8.382157 
1 1 1  -37   18   13 o   19.464   3.6135   4.6431   1.0116   5.0442   1.9200   4.1963   2.1381   20.583   4.7561   18.346   5.4416 2.236433 7.227085 
1 1 1  -37   18   14 o   12.165   3.6816   0.7164   1.1302   0.3533   2.4054   1.0383   2.1320   11.956   5.2470   12.373   5.1659 -0.4170256 7.363232 
1 1 1  -37   18   15 o   28.204   2.5276   8.7258   1.0009   7.4127   1.9569   10.101   2.0490   25.882   3.7803   30.525   3.3563 -4.643295 5.055226 
1 1 1  -37   18   16 o   18.956   3.1314   4.5327   0.8948   1.9814   2.1995   6.2822   1.5084   13.755   5.4290   24.156   3.1221 -10.40080 6.262725 
1 1 1  -37   18   17 o   11.379   3.3727   0.8246   0.8897   1.3302   2.0859   0.4485   1.5514   12.567   5.1661   10.191   4.3374 2.376012 6.745437 
1 1 1  -37   18   18 o   26.147   2.9610   7.8182   1.0934   7.8705   2.2548   7.7691   2.1228   26.131   4.3145   26.164   4.0566 -0.3279305E-01 5.922095 
1 1 1  -37   18   19 o   9.2012   3.0046  -0.7650   0.9083  -1.0291   2.0398  -0.5530   1.6374   9.4577   4.4100   8.9447   4.0820 0.5130663 6.009213 
1 1 1  -37   19    1 o   44.050   2.4810   20.959   1.5445   19.824   3.0259   22.143   3.1549   42.808   3.5343   45.292   3.4829 -2.484493 4.962030 
1 1 1  -37   19    2 o   24.995   4.1870   8.0064   1.4929   6.2515   3.4591   9.3389   2.6266   21.306   7.0117   28.684   4.5784 -7.378195 8.374063 
1 1 1  -37   19    3 o   14.923   4.2574   2.1468   1.3882   1.8063   3.0044   2.4392   2.5805   14.694   6.1335   15.153   5.9061 -0.4591236 8.514828 
1 1 1  -37   19    4 o   15.044   4.2899   2.2164   1.3835   2.1873   2.4330   2.2548   3.2072   14.629   5.7281   15.460   6.3877 -0.8312101 8.579821 
1 1 1  -37   19    5 o   34.396   3.0984   13.217   1.4972   15.661   3.2195   11.093   2.7986   37.422   4.3016   31.370   4.4606 6.051756 6.196836 
1 1 1  -37   19    6 o   12.881   3.9492   0.2148   1.4088  -1.7418   2.8723   2.0982   2.7648   10.963   5.1435   14.798   5.9942 -3.835270 7.898485 
1 1 1  -37   19    7 o   18.052   4.7336   3.4539   1.3410   8.4480   4.5312   1.3548   1.9046   23.537   8.0251   12.566   5.0224 10.97142 9.467121 
1 1 1  -37   19    8 o   17.070   4.6655   3.2794   1.3032   5.6218   4.5988   2.3531   1.8186   19.763   7.8343   14.377   5.0687 5.385663 9.330997 
1 1 1  -37   19    9 o   17.680   4.2246   3.8931   1.2036   5.0043   3.0228   3.1580   1.9999   19.257   6.5547   16.104   5.3314 3.152466 8.449115 
1 1 1  -37   19   10 f   56.314   2.9880   34.032   1.7696   40.148   6.3621   31.675   2.4515   57.318   5.5499   55.310   2.2161 2.007362 5.975959 
1 1 1  -37   19   11 o   14.844   4.0515   2.3590   1.1765   1.9784   3.1703   2.5835   1.8708   14.858   6.2563   14.831   5.1494 0.2668285E-01 8.102958 
1 1 1  -37   19   12 o   23.078   3.6543   6.7954   1.0401   5.0074   3.1949   7.6585   1.5421   19.228   6.7241   26.927   2.8636 -7.698406 7.308507 
1 1 1  -37   19   13 o   18.298   3.5453   4.0764   0.9515   3.5635   1.9200   4.5803   1.8862   17.070   5.1757   19.526   4.8466 -2.455826 7.090624 
1 1 1  -37   19   14 o   12.144   3.4511   1.2653   0.8927   1.5452   2.0091   1.0414   1.6067   12.896   5.1566   11.392   4.5880 1.503568 6.902165 
1 1 1  -37   19   15 o   10.225   3.1301   0.0373   0.8708   1.0844   1.7234  -1.0322   1.7603   11.619   4.7226   8.8307   4.1095 2.788693 6.260258 
1 1 1  -37   19   16 o   28.767   2.9047   9.4646   1.1311   11.824   2.3531   7.2806   2.1780   32.751   3.5925   24.783   4.5655 7.968000 5.809485 
1 1 1  -37   19   17 o   32.696   2.4922   11.756   1.1477   11.538   2.1750   11.999   2.4299   32.526   3.3434   32.867   3.6967 -0.3406410 4.984388 
1 1 1  -37   19   18 o   11.034   3.1437  -0.7995   0.8844  -3.6864   1.5022   3.3331   2.1504   5.9998   2.9986   16.068   5.5263 -10.06847 6.287445 
1 1 1  -37   20    1 o   16.876   4.1949   3.5706   1.2502   3.9383   2.3562   3.1549   2.6634   17.595   5.7870   16.156   6.0746 1.439098 8.389881 
1 1 1  -37   20    2 o   56.762   2.4136   34.822   1.9336   38.237   3.9875   31.608   3.7540   59.542   3.3484   53.981   3.4771 5.560837 4.827235 
1 1 1  -37   20    3 o   16.875   4.6159   3.4922   1.5634   3.5635   3.3116   3.4283   2.9614   17.024   6.6793   16.726   6.3729 0.2978077 9.231884 
1 1 1  -37   20    4 o   14.173   3.9663   1.9662   1.1948   2.6204   2.3562   1.2933   2.4238   15.171   5.7117   13.175   5.5049 1.996172 7.932670 
1 1 1  -37   20    5 o   16.346   4.3287   3.1531   1.3634   2.0982   2.5590   4.3561   2.9184   14.479   5.8072   18.212   6.4209 -3.732297 8.657488 
1 1 1  -37   20    6 o   51.051   3.0575   29.438   1.9989   29.292   5.2316   29.528   3.2348   49.481   5.2865   52.621   3.0737 -3.140129 6.115086 
1 1 1  -37   20    7 o   16.569   4.7484   2.9558   1.3276   5.8061   5.0811   1.9476   1.7971   19.677   8.0717   13.460   5.0039 6.217579 9.496877 
1 1 1  -37   20    8 o   29.461   4.4597   12.767   1.4277   7.9964   5.3944   14.484   1.9415   21.768   8.5280   37.154   2.6128 -15.38630 8.919303 
1 1 1  -37   20    9 o   48.323   2.5435   25.426   1.5195   25.660   4.2486   25.295   2.3654   47.359   4.4855   49.288   2.3996 -1.929111 5.087037 
1 1 1  -37   20   10 o   20.271   3.2597   5.0531   1.2287  -1.6988   3.4222   8.8351   1.9169   11.914   5.5941   28.628   3.3480 -16.71370 6.519422 
1 1 1  -37   20   11 o   14.424   4.3939   1.3234   1.6457   2.3747   3.3178   0.2888   3.2655   15.558   6.4667   13.290   5.9504 2.267208 8.787796 
1 1 1  -37   20   12 o   18.075   4.3181   4.1383   1.2851   3.7878   3.6157   4.3315   1.9937   17.380   6.9286   18.771   5.1553 -1.391134 8.636129 
1 1 1  -37   20   13 o   25.874   2.7772   7.4716   1.0132   8.2944   2.0767   6.6877   1.9784   27.354   3.7959   24.395   4.0549 2.959705 5.554383 
1 1 1  -37   20   14 o   16.105   2.9725   2.9915   0.8448   0.3963   2.0183   4.8599   1.4531   11.125   4.8447   21.085   3.4458 -9.959908 5.945094 
1 1 1  -37   20   15 o   18.060   3.6365   4.0867   0.9718   3.8830   1.8586   4.3100   2.0367   17.667   5.0220   18.454   5.2608 -0.7877254 7.273040 
1 1 1  -37   20   16 o   32.728   2.6348   11.926   1.2143   11.489   2.5160   12.334   2.3470   31.956   3.9367   33.500   3.5030 -1.544004 5.269574 
1 1 1  -37   20   17 o   18.082   3.7722   4.2077   1.0225   4.1073   1.8524   4.3315   2.2825   18.097   4.9688   18.067   5.6769 0.2971458E-01 7.544326 
1 1 1  -37   21    1 f   16.140   4.3726   3.0647   1.4113   2.2948   2.7802   3.8584   2.8662   14.926   6.0252   17.354   6.3384 -2.428661 8.745226 
1 1 1  -37   21    2 o   27.344   4.0131   9.3305   1.4729   9.7444   3.3946   9.0132   2.6020   27.176   6.3530   27.513   4.9049 -0.3369961 8.026181 
1 1 1  -37   21    3 o   18.804   4.0743   4.1624   1.4724   0.1290   3.0996   7.8121   2.8047   12.809   5.7638   24.800   5.7600 -11.99100 8.148606 
1 1 1  -37   21    4 o   34.644   2.8763   13.442   1.4062   14.377   2.8170   12.509   2.8078   35.985   3.9142   33.303   4.2156 2.682220 5.752553 
1 1 1  -37   21    5 o   33.315   3.5171   13.067   1.6535   13.197   3.4345   12.945   3.1887   33.285   5.1592   33.346   4.7813 -0.6066132E-01 7.034116 
1 1 1  -37   21    6 o   26.727   4.3226   8.0769   1.3024   13.729   4.6479   5.8767   1.8094   30.808   7.5842   22.645   4.1498 8.162611 8.645295 
1 1 1  -37   21    7 o   18.652   3.7670   4.1467   1.1529  -0.2703   4.6787   5.5910   1.5299   14.547   6.7426   22.757   3.3613 -8.209964 7.534002 
1 1 1  -37   21    8 o   26.988   4.4714   9.6872   1.3575   8.8750   5.0350   9.9871   1.8586   23.333   8.4128   30.643   3.0326 -7.310432 8.942717 
1 1 1  -37   21    9 o   15.136   4.6307   1.8567   1.3531   4.3499   5.1610   0.9708   1.8340   18.508   7.8952   11.764   4.8415 6.743335 9.261445 
1 1 1  -37   21   10 o   58.052   2.9251   36.302   1.8869   41.392   6.2976   34.124   2.6941   58.771   5.3577   57.332   2.3496 1.439224 5.850255 
1 1 1  -37   21   11 o   26.477   3.9328   8.5331   1.3325   9.4157   3.5881   8.0118   2.1197   26.126   6.8014   26.827   3.9506 -0.7010727 7.865535 
1 1 1  -37   21   12 o   29.306   3.7736   11.482   1.2692   7.3390   3.5021   13.836   1.9907   22.450   7.0275   36.161   2.7525 -13.71107 7.547282 
1 1 1  -37   21   13 o   13.779   3.7363   2.0731   1.0189   2.2364   2.1750   1.9292   1.9169   14.158   5.4420   13.400   5.1210 0.7581825 7.472601 
1 1 1  -37   21   14 o   19.430   3.3323   4.6265   0.9143   3.8246   1.9476   5.3361   1.7234   17.438   5.1979   21.423   4.1712 -3.984558 6.664610 
1 1 1  -37   21   15 o   13.068   3.3588   1.4635   0.8706  -0.2181   1.5329   3.6741   2.0152   9.1399   4.0849   16.996   5.3330 -7.856228 6.717697 
1 1 1  -37   21   16 o   39.158   2.7408   17.250   1.4882   17.553   3.3485   17.007   2.6788   38.962   4.2971   39.355   3.4034 -0.3925133 5.481597 
1 1 1  -37   21   17 o   20.087   5.4673   0.0000   0.0000  ?   ?    5.3238   2.2548  ?   ?    20.087   5.4673      ?      ? 
1 1 1  -37   22    1 f   33.016   3.2592   12.443   1.5107   13.167   3.2870   11.827   2.7955   33.643   4.8851   32.389   4.3155 1.254009 6.518308 
1 1 1  -37   22    2 o   18.466   4.5145   4.4634   1.4373   4.7493   2.9245   4.1871   2.8262   18.944   6.4472   17.989   6.3211 0.9549675 9.028996 
1 1 1  -37   22    3 o   30.712   3.7889   11.213   1.5800   12.927   3.6495   9.9041   2.7863   32.131   5.8995   29.292   4.7560 2.839090 7.577869 
1 1 1  -37   22    4 o   25.076   4.1861   8.0570   1.4685   9.0532   2.8262   6.9796   3.0566   27.260   5.3753   22.893   6.4189 4.367207 8.372297 
1 1 1  -37   22    5 o   21.417   4.3632   6.0234   1.4026   5.4282   2.9184   6.5741   2.7003   20.165   6.4298   22.669   5.8998 -2.504105 8.726338 
1 1 1  -37   22    6 o   51.557   3.9676   31.470   1.8753   32.520   7.3390   31.110   2.5190   48.315   7.5950   54.799   2.2984 -6.483780 7.935135 
1 1 1  -37   22    7 o   14.276   4.1810   1.5082   1.2996  -0.3471   4.5158   2.2579   1.8248   14.384   6.6505   14.169   5.0690 0.2149487 8.362068 
1 1 1  -37   22    8 o   34.361   4.3350   15.237   1.5175   13.670   5.0534   15.910   2.1688   29.879   8.2081   38.843   2.7918 -8.963259 8.669914 
1 1 1  -37   22    9 o   36.109   4.3218   16.005   1.5055   17.486   5.5173   15.449   2.0705   33.914   8.2103   38.304   2.7027 -4.389599 8.643701 
1 1 1  -37   22   10 o   14.092   4.1898   1.3341   1.3172  -1.2411   5.1026   2.2303   1.7756   14.226   6.7247   13.958   4.9996 0.2682676 8.379551 
1 1 1  -37   22   11 o   13.077   3.8423   0.3652   1.3304  -4.3377   4.2271   2.5252   1.9415   11.551   5.6321   14.603   5.2282 -3.051584 7.684666 
1 1 1  -37   22   12 o   27.025   4.6677   9.2764   1.4067   12.515   5.2623   8.0947   1.9200   26.909   8.6394   27.141   3.5370 -0.2320614 9.335423 
1 1 1  -37   22   13 o   13.356   3.8292   1.6346   1.0936   2.7371   2.6204   0.8448   1.8770   15.230   5.9484   11.482   4.8235 3.747470 7.658314 
1 1 1  -37   22   14 o   11.705   3.4327   0.9454   0.9459   0.3226   1.9231   1.5483   1.8616   10.803   4.7165   12.608   4.9887 -1.804585 6.865365 
1 1 1  -37   22   15 o   10.839   4.7769   0.0000   0.0000  ?   ?    0.2458   2.0122  ?   ?    10.839   4.7769      ?      ? 
1 1 1  -37   22   16 o   34.861   3.3398   0.0000   0.0000  ?   ?    13.385   2.3286  ?   ?    34.861   3.3398      ?      ? 
1 1 1  -37   23    1 o   38.001   3.4713   17.399   1.7148   13.317   3.6649   20.988   3.2225   32.361   5.8795   43.641   3.6921 -11.27956 6.942610 
1 1 1  -37   23    2 o   56.354   2.5421   34.766   2.0249   36.477   4.1042   33.101   3.9967   57.781   3.5515   54.927   3.6382 2.853664 5.084253 
1 1 1  -37   23    3 o   11.759   3.8922  -1.7121   1.5752   0.7588   3.6035  -3.6311   2.7986   14.041   6.2696   9.4769   4.6138 4.564568 7.784338 
1 1 1  -37   23    4 o   40.925   2.6385   18.421   1.5244   18.874   3.1734   18.002   2.9338   41.296   3.8422   40.554   3.6171 0.7427292 5.276927 
1 1 1  -37   23    5 o   46.180   3.0969   22.796   1.5150   28.216   5.4712   20.721   2.0951   47.726   5.7320   44.635   2.3469 3.090279 6.193827 
1 1 1  -37   23    6 o   35.507   3.8893   14.781   1.4916   17.163   4.8691   13.729   2.1504   35.129   7.1784   35.885   2.9963 -0.7553635 7.778608 
1 1 1  -37   23    7 o   24.342   4.3245   8.2572   1.3624   5.9843   5.0135   9.1054   1.8708   19.619   8.0278   29.064   3.2185 -9.445154 8.648902 
1 1 1  -37   23    8 o   13.463   4.1796   1.1259   1.2313   0.6881   4.7770   1.2780   1.6589   15.034   6.9071   11.892   4.7081 3.141311 8.359132 
1 1 1  -37   23    9 o   11.581   3.9695  -3.5203   1.9485  -5.9597   5.0872  -2.0060   3.1580   12.060   5.9398   11.101   5.2676 0.9591618 7.939086 
1 1 1  -37   23   10 o   30.690   4.4322   14.342   1.5439   8.0794   5.3023   16.914   2.1780   21.407   8.4354   39.973   2.7244 -18.56657 8.864434 
1 1 1  -37   23   11 o   14.035   4.3584   1.4290   1.3253   1.3763   5.2255   1.4469   1.7756   15.730   7.2258   12.340   4.8755 3.389655 8.716846 
1 1 1  -37   23   12 f   26.578   4.5197   10.108   1.4272   8.3650   5.3883   10.737   1.9415   21.561   8.5012   31.595   3.0725 -10.03435 9.039373 
1 1 1  -37   23   13 o   14.315   3.7976   2.3816   1.0431   2.5068   1.9814   2.2426   2.2026   14.506   5.2729   14.124   5.4665 0.3820295 7.595146 
1 1 1  -37   23   14 o   13.098   5.0258   0.0000   0.0000  ?   ?    1.8647   1.8524  ?   ?    13.098   5.0258      ?      ? 
1 1 1  -37   23   15 o   19.078   5.0317   0.0000   0.0000  ?   ?    4.6387   1.9476  ?   ?    19.078   5.0317      ?      ? 
1 1 1  -37   24    1 o   29.046   3.1966   9.7982   1.3080   9.6799   2.7279   9.9072   2.5129   28.659   4.7593   29.433   4.2689 -0.7736111 6.393273 
1 1 1  -37   24    2 o   25.078   4.2436   8.3312   1.4593   7.9258   3.4867   8.6231   2.5098   23.400   6.9506   26.756   4.8704 -3.355436 8.487178 
1 1 1  -37   24    3 o   21.791   4.3887   6.5955   1.5883   3.5236   3.4591   9.2037   2.9368   16.681   6.7262   26.902   5.6392 -10.22098 8.777340 
1 1 1  -37   24    4 o   19.944   5.1685   5.7762   1.8214   8.3558   4.6111   4.0919   3.0106   22.435   8.0547   17.454   6.4789 4.981009 10.33702 
1 1 1  -37   24    5 o   15.743   4.1361   2.9317   1.1376   4.2793   3.0996   2.1504   1.7971   17.725   6.5752   13.760   5.0197 3.964879 8.272257 
1 1 1  -37   24    6 o   27.151   3.7661   9.2363   1.1793   8.5279   3.5359   9.5908   1.7695   24.343   6.9291   29.959   2.9532 -5.615919 7.532176 
1 1 1  -37   24    7 o   12.404   4.1010  -0.6583   1.6217  -0.1935   4.3561  -0.9339   2.5835   13.974   6.4881   10.835   5.0175 3.139172 8.201904 
1 1 1  -37   24    8 o   17.934   4.8990   3.6785   1.2868   9.2344   5.1886   1.8463   1.7111   22.813   8.4981   13.054   4.8768 9.758717 9.798023 
1 1 1  -37   24    9 o   27.133   3.9942   11.243   1.3647   4.2578   4.7002   14.100   1.9231   17.705   7.5431   36.560   2.6300 -18.85546 7.988451 
1 1 1  -37   24   10 o   12.097   3.9569   0.2308   1.1331   0.3441   4.5834   0.1935   1.5053   14.522   6.7090   9.6715   4.1974 4.850451 7.913858 
1 1 1  -37   24   11 o   24.536   3.7561   0.0000   0.0000  ?   ?    6.7092   1.8432  ?   ?    24.536   3.7561      ?      ? 
1 1 1  -37   24   12 o   18.715   4.9294   0.0000   0.0000  ?   ?    4.3622   1.8708  ?   ?    18.715   4.9294      ?      ? 
1 1 1  -37   24   13 o   16.485   5.2156   0.0000   0.0000  ?   ?    3.4836   1.9231  ?   ?    16.485   5.2156      ?      ? 
1 1 1  -37   25    1 o   14.581   4.3338   1.5024   1.6419   3.2440   2.6972  -1.2073   4.1963   16.052   6.0919   13.110   6.1658 2.942048 8.667633 
1 1 1  -37   25    2 o   40.897   3.0135   19.111   1.7402   20.542   3.6342   17.796   3.3393   42.326   4.2931   39.469   4.2303 2.857433 6.027080 
1 1 1  -37   25    3 o   23.866   4.7989   8.1158   1.6938   8.1961   3.5482   8.0425   3.2410   23.709   7.0043   24.024   6.5618 -0.3151016 9.597799 
1 1 1  -37   25    4 o   28.150   4.2540   9.4688   1.3177   13.074   4.6418   8.0394   1.8401   29.157   7.8036   27.142   3.3898 2.015148 8.507998 
1 1 1  -37   25    5 o   28.719   4.0004   10.045   1.3276   11.689   4.1288   9.2651   1.9569   28.275   7.2634   29.162   3.3551 -0.8866997 8.000879 
1 1 1  -37   25    6 o   46.688   3.1799   25.202   1.5579   24.803   5.2347   25.372   2.2180   43.987   5.9502   49.389   2.2454 -5.401264 6.359792 
1 1 1  -37   25    7 o   21.387   3.8934   6.0895   1.2038   4.1748   3.5727   7.0625   1.8155   17.468   6.9113   25.306   3.5872 -7.838366 7.786766 
1 1 1  -37   25    8 o   15.578   4.5591   1.9632   1.8116   5.2347   3.5912  -1.3670   3.6557   18.883   7.0629   12.272   5.7669 6.611158 9.118152 
1 1 1  -37   25    9 o   23.706   3.4017   0.0000   0.0000  ?   ?    6.1501   1.6128  ?   ?    23.706   3.4017      ?      ? 
1 1 1  -37   25   10 o   12.670   4.9240   0.0000   0.0000  ?   ?    1.6497   1.7910  ?   ?    12.670   4.9240      ?      ? 
1 1 1  -37   25   11 o   15.437   5.0970   0.0000   0.0000  ?   ?    2.9860   1.8278  ?   ?    15.437   5.0970      ?      ? 
1 1 1  -37   25   12 o   25.564   3.9116   0.0000   0.0000  ?   ?    7.4404   1.9999  ?   ?    25.564   3.9116      ?      ? 
1 1 1  -37   26    1 o   15.509   4.3773   1.7482   1.7585  -3.2901   4.6633   4.7985   2.8232   12.483   6.0428   18.534   6.3345 -6.050574 8.754511 
1 1 1  -37   26    2 o   46.441   4.0089   27.762   2.2530   21.621   5.3729   32.198   3.8799   38.949   7.1657   53.934   3.5969 -14.98486 8.017773 
1 1 1  -37   26    3 o   15.335   6.0038   0.0000   0.0000  ?   ?    2.8355   2.6726  ?   ?    15.335   6.0038      ?      ? 
1 1 1  -37   26    4 o   10.229   4.4391   0.0000   0.0000  ?   ?    0.2918   1.6835  ?   ?    10.229   4.4391      ?      ? 
1 1 1  -37   26    5 o   16.653   5.3463   0.0000   0.0000  ?   ?    3.5328   2.0152  ?   ?    16.653   5.3463      ?      ? 
1 1 1  -37   26    6 o   8.4155   3.8819   0.0000   0.0000  ?   ?   -0.7711   1.5268  ?   ?    8.4155   3.8819      ?      ? 
1 1 1  -37   26    7 o   31.457   3.0176   0.0000   0.0000  ?   ?    10.651   1.8985  ?   ?    31.457   3.0176      ?      ? 
1 1 1  -37   26    8 o   10.714   4.5856   0.0000   0.0000  ?   ?    0.5468   1.7510  ?   ?    10.714   4.5856      ?      ? 
1 1 1  -37   26    9 o   35.002   3.1815   0.0000   0.0000  ?   ?    13.339   2.2272  ?   ?    35.002   3.1815      ?      ? 
1 1 1  -37   26   10 o   15.372   5.1183   0.0000   0.0000  ?   ?    2.9952   1.8432  ?   ?    15.372   5.1183      ?      ? 
1 1 1  -37   27    1 o   21.038   4.8479   6.9032   1.8156   4.8845   4.6172   8.2114   2.9921   17.700   7.5062   24.375   6.1372 -6.675440 9.695791 
1 1 1  -37   27    2 o   13.687   4.6335  -0.0530   1.9710   0.4669   7.1240  -0.2519   2.7249   15.843   7.6270   11.531   5.2637 4.312198 9.266977 
1 1 1  -37   27    3 o   39.455   2.5616   0.0000   0.0000  ?   ?    16.475   2.0214  ?   ?    39.455   2.5616      ?      ? 
1 1 1  -37   27    4 o   16.054   4.7941   0.0000   0.0000  ?   ?    3.2102   1.6558  ?   ?    16.054   4.7941      ?      ? 
1 1 1  -37   27    5 o   11.281   4.6484   0.0000   0.0000  ?   ?    0.9923   1.6927  ?   ?    11.281   4.6484      ?      ? 
1 1 1  -37   27    6 o   12.083   4.9467   0.0000   0.0000  ?   ?    1.2872   1.9046  ?   ?    12.083   4.9467      ?      ? 
1 1 1  -37   27    7 o   14.740   5.2069   0.0000   0.0000  ?   ?    2.7187   1.9200  ?   ?    14.740   5.2069      ?      ? 
1 1 1  -36    0    1 o   23.532   6.9191   7.1547   2.8262   7.1547   2.8262   7.1547   2.8262   23.532   6.9191   23.532   6.9191 0.000000 0.000000 
1 1 1  -36    0    2 o   30.374   5.0191   10.187   2.8324   10.187   2.8324   10.187   2.8324   30.374   5.0191   30.374   5.0191 0.000000 0.000000 
1 1 1  -36    0    3 o   47.739   2.8591   23.359   2.7095   23.359   2.7095   23.359   2.7095   47.739   2.8591   47.739   2.8591 0.000000 0.000000 
1 1 1  -36    0    4 o   46.463   3.4530   22.389   3.1734   22.389   3.1734   22.389   3.1734   46.463   3.4530   46.463   3.4530 0.000000 0.000000 
1 1 1  -36    0    5 o   73.374   2.5312   54.639   3.7048   54.639   3.7048   54.639   3.7048   73.374   2.5312   73.374   2.5312 0.000000 0.000000 
1 1 1  -36    0    6 o   11.993   6.8654   2.1688   2.5620   2.1688   2.5620   2.1688   2.5620   11.993   6.8654   11.993   6.8654 0.000000 0.000000 
1 1 1  -36    0    7 o   22.132   5.1366   5.7969   1.9753   5.7969   1.9753   5.7969   1.9753   22.132   5.1366   22.132   5.1366 0.000000 0.000000 
1 1 1  -36    0    8 o   6.0979   4.3728  -2.7279   2.2426  -2.7279   2.2426  -2.7279   2.2426   6.0979   4.3728   6.0979   4.3728 0.000000 0.000000 
1 1 1  -36    0    9 o   40.369   3.4894   17.025   2.7771   17.025   2.7771   17.025   2.7771   40.369   3.4894   40.369   3.4894 0.000000 0.000000 
1 1 1  -36    0   10 f   39.440   4.0246   16.512   3.1150   16.512   3.1150   16.512   3.1150   39.440   4.0246   39.440   4.0246 0.000000 0.000000 
1 1 1  -36    0   11 o   62.787   3.1780   40.529   3.9690   40.529   3.9690   40.529   3.9690   62.787   3.1780   62.787   3.1780 0.000000 0.000000 
1 1 1  -36    0   12 o   8.8849   5.6073   0.6390   2.0675   0.6390   2.0675   0.6390   2.0675   8.8849   5.6073   8.8849   5.6073 0.000000 0.000000 
1 1 1  -36    0   13 o   22.036   5.2492   5.8245   2.0060   5.8245   2.0060   5.8245   2.0060   22.036   5.2492   22.036   5.2492 0.000000 0.000000 
1 1 1  -36    0   14 o   34.813   3.4967   12.807   2.3900   12.807   2.3900   12.807   2.3900   34.813   3.4967   34.813   3.4967 0.000000 0.000000 
1 1 1  -36    0   15 o   27.656   4.1291   8.2698   2.1842   8.2698   2.1842   8.2698   2.1842   27.656   4.1291   27.656   4.1291 0.000000 0.000000 
1 1 1  -36    0   16 o   9.2964   5.8530   0.7834   2.2364   0.7834   2.2364   0.7834   2.2364   9.2964   5.8530   9.2964   5.8530 0.000000 0.000000 
1 1 1  -36    0   17 o   25.539   5.4026   7.6861   2.4269   7.6861   2.4269   7.6861   2.4269   25.539   5.4026   25.539   5.4026 0.000000 0.000000 
1 1 1  -36    0   18 o   7.0639   4.6985  -0.1567   1.6988  -0.1567   1.6988  -0.1567   1.6988   7.0639   4.6985   7.0639   4.6985 0.000000 0.000000 
1 1 1  -36    0   19 o   9.0155   5.3752   1.1059   1.6712   1.1059   1.6712   1.1059   1.6712   9.0155   5.3752   9.0155   5.3752 0.000000 0.000000 
1 1 1  -36    0   20 o   11.193   5.5622   2.0214   1.4930   2.0214   1.4930   2.0214   1.4930   11.193   5.5622   11.193   5.5622 0.000000 0.000000 
1 1 1  -36    0   21 o   10.370   6.0292   1.6712   2.0183   1.6712   2.0183   1.6712   2.0183   10.370   6.0292   10.370   6.0292 0.000000 0.000000 
1 1 1  -36    0   22 o   29.449   4.8993   9.8980   2.6757   9.8980   2.6757   9.8980   2.6757   29.449   4.8993   29.449   4.8993 0.000000 0.000000 
1 1 1  -36    0   23 o   29.753   3.8224   9.4280   2.2825   9.4280   2.2825   9.4280   2.2825   29.753   3.8224   29.753   3.8224 0.000000 0.000000 
1 1 1  -36    0   24 o   61.390   2.9494   39.217   3.6035   39.217   3.6035   39.217   3.6035   61.390   2.9494   61.390   2.9494 0.000000 0.000000 
1 1 1  -36    0   25 o   14.194   7.0174   3.5420   2.3716   3.5420   2.3716   3.5420   2.3716   14.194   7.0174   14.194   7.0174 0.000000 0.000000 
1 1 1  -36    0   26 o   3.7460   2.7875  -3.9997   1.4653  -3.9997   1.4653  -3.9997   1.4653   3.7460   2.7875   3.7460   2.7875 0.000000 0.000000 
1 1 1  -36    1    1 o   18.349   4.4090   3.7323   1.3854   4.5742   2.7464   2.8754   2.7955   19.849   6.2252   16.848   6.2454 3.001223 8.818039 
1 1 1  -36    1    2 o   45.956   2.2705   21.711   1.4613   17.612   2.6757   26.643   3.2195   41.199   3.2473   50.714   3.1741 -9.515347 4.540952 
1 1 1  -36    1    3 o   19.010   4.0733   3.9193   1.3099   1.5145   2.5835   6.3928   2.6573   14.478   5.8232   23.541   5.6971 -9.063931 8.146551 
1 1 1  -36    1    4 o   11.422   3.4544  -0.3391   1.0786  -2.3071   2.3716   1.3025   1.9784   9.7492   4.5998   13.094   5.1549 -3.345337 6.908784 
1 1 1  -36    1    5 o   15.771   3.8787   2.0747   1.1471   4.8261   2.6419  -0.0369   2.0275   20.389   6.0491   11.154   4.8565 9.234795 7.757375 
1 1 1  -36    1    6 o   61.981   1.9897   39.755   1.7269   44.384   3.3700   34.889   3.5420   65.854   2.5587   58.108   3.0478 7.745960 3.979432 
1 1 1  -36    1    7 o   37.067   2.6739   14.528   1.3884   13.084   2.8754   15.876   2.6849   35.119   4.0938   39.015   3.4409 -3.896336 5.347748 
1 1 1  -36    1    8 o   42.041   2.4781   18.433   1.4663   19.289   3.1457   17.685   2.7464   42.865   3.6694   41.216   3.3316 1.648373 4.956207 
1 1 1  -36    1    9 o   15.797   4.2851   2.1191   1.3869   3.6372   2.8938   0.7219   2.6634   18.117   6.3932   13.477   5.7076 4.639708 8.570239 
1 1 1  -36    1   10 o   22.671   4.4432   6.1442   1.4905   7.2776   3.0136   5.0350   2.9491   24.776   6.1117   20.566   6.4510 4.209356 8.886446 
1 1 1  -36    1   11 o   78.509   2.0377   63.723   2.2622   62.690   4.4728   64.779   4.5773   77.875   2.8718   79.143   2.8918 -1.268829 4.075488 
1 1 1  -36    1   12 o   58.380   1.7183   34.849   1.4154   37.644   2.9860   32.330   2.6911   60.580   2.4645   56.180   2.3950 4.399719 3.436553 
1 1 1  -36    1   13 o   30.661   2.7913   10.076   1.1985   11.824   2.4361   8.3835   2.3593   33.433   3.6432   27.888   4.2300 5.545448 5.582621 
1 1 1  -36    1   14 o   60.087   1.7326   36.951   1.4624   34.996   2.7034   39.254   3.1857   58.450   2.3125   61.724   2.5806 -3.273972 3.465124 
1 1 1  -36    1   15 o   17.195   3.4531   3.3615   0.8691   2.8662   1.5636   3.9813   1.9569   15.899   4.6348   18.491   5.1201 -2.591753 6.906263 
1 1 1  -36    1   16 o   16.062   3.4480   2.9306   0.8540   2.6358   1.6988   3.2287   1.7172   15.333   4.9073   16.791   4.8449 -1.458259 6.896012 
1 1 1  -36    1   17 o   12.688   3.4130   1.4088   0.8627   1.8647   1.6312   0.8970   1.8309   13.470   4.7952   11.906   4.8581 1.563823 6.826052 
1 1 1  -36    1   18 o   14.697   3.8109   2.1720   1.0328   3.3853   2.3747   1.2380   1.8278   16.977   5.8095   12.417   4.9338 4.559614 7.621863 
1 1 1  -36    1   19 o   21.284   3.9703   5.5613   1.2257   6.5311   2.4607   4.5988   2.4422   23.301   5.3842   19.266   5.8364 4.034935 7.940580 
1 1 1  -36    1   20 o   15.370   3.9225   2.5650   1.1254   1.4500   2.1780   3.7571   2.3286   13.214   5.3336   17.526   5.7529 -4.312109 7.844932 
1 1 1  -36    1   21 o   26.300   3.2299   7.9945   1.1496   8.6077   2.1412   7.2837   2.4822   28.027   3.8198   24.572   5.2094 3.455240 6.459771 
1 1 1  -36    1   22 o   21.594   3.4200   5.5796   1.0052   5.7477   2.2764   5.4467   1.8002   21.514   5.3146   21.674   4.3058 -0.1602535 6.839915 
1 1 1  -36    1   23 o   29.267   2.8022   9.7004   1.0938   7.6431   2.2671   11.618   2.1135   25.598   4.5952   32.936   3.2085 -7.338018 5.604493 
1 1 1  -36    1   24 o   18.296   3.8499   4.1709   1.0537   3.0781   1.8309   5.6525   2.4822   15.806   5.0981   20.785   5.7702 -4.978502 7.699756 
1 1 1  -36    1   25 o   19.347   3.9803   4.8565   1.1421   5.1732   2.5805   4.6049   2.0490   19.598   6.0119   19.097   5.2181 0.5010719 7.960654 
1 1 1  -36    1   26 o   20.150   4.1784   5.5400   1.2670   5.5757   2.5620   5.5050   2.5068   20.179   5.9489   20.122   5.8691 0.5677032E-01 8.356790 
1 1 1  -36    2    1 o   47.419   1.9670   23.011   1.3050   21.885   2.3747   24.386   2.8969   46.232   2.5682   48.606   2.9800 -2.373901 3.933903 
1 1 1  -36    2    2 o   36.919   2.8333   14.342   1.4718   16.552   3.1672   12.423   2.7494   39.565   4.0026   34.273   4.0111 5.291920 5.666532 
1 1 1  -36    2    3 o   46.756   2.4134   22.895   1.5781   18.896   3.1273   26.969   3.1857   42.456   3.6830   51.055   3.1199 -8.598366 4.826761 
1 1 1  -36    2    4 o   59.886   2.0122   37.005   1.6715   37.942   3.0351   35.856   3.7202   60.929   2.4907   58.844   3.1611 2.084984 4.024421 
1 1 1  -36    2    5 o   42.680   2.3821   18.943   1.4360   19.338   2.9737   18.573   2.7771   43.069   3.4522   42.291   3.2833 0.7779884 4.764222 
1 1 1  -36    2    6 o   37.229   2.7396   14.608   1.4422   14.248   2.8631   14.973   2.9061   36.757   3.8946   37.701   3.8542 -0.9437256 5.479282 
1 1 1  -36    2    7 o   22.169   4.0322   5.7816   1.2926   6.8628   2.2794   4.3653   2.9860   24.865   4.7535   19.474   6.5146 5.391060 8.064417 
1 1 1  -36    2    8 o   41.314   2.6199   17.960   1.5267   19.559   3.0751   16.383   3.0321   43.221   3.5573   39.407   3.8471 3.814739 5.239770 
1 1 1  -36    2    9 o   25.400   3.8258   7.5594   1.3656   4.6633   2.8815   10.168   2.5958   19.937   6.3923   30.863   4.2054 -10.92674 7.651555 
1 1 1  -36    2   10 o   24.893   3.8992   7.2233   1.3486   5.6494   3.0351   8.4818   2.4269   21.678   6.4943   28.107   4.3172 -6.429049 7.798311 
1 1 1  -36    2   11 o   12.841   3.9021   0.4407   1.2649   0.6973   2.7648   0.2243   2.3316   13.562   5.7819   12.121   5.2416 1.441632 7.804133 
1 1 1  -36    2   12 o   28.051   2.6840   8.3640   1.0496   8.5156   1.9323   8.1838   2.2979   28.493   3.3908   27.609   4.1614 0.8843422 5.367929 
1 1 1  -36    2   13 o   41.602   1.9895   17.804   1.1563   16.782   2.0890   19.071   2.5897   40.380   2.5866   42.824   3.0237 -2.443150 3.979085 
1 1 1  -36    2   14 o   21.785   3.2639   5.5981   1.0128   2.8109   2.1750   8.0271   1.8954   15.973   5.5516   27.597   3.4341 -11.62453 6.527875 
1 1 1  -36    2   15 o   26.114   3.2604   7.6525   1.1561   10.273   2.4484   5.3084   2.1903   30.905   3.9611   21.323   5.1799 9.581882 6.520888 
1 1 1  -36    2   16 o   22.684   3.3709   5.8825   1.0827   3.4191   2.0828   8.5494   2.2548   17.178   5.4272   28.189   3.9995 -11.01071 6.741717 
1 1 1  -36    2   17 o   17.007   4.0103   3.2574   1.1843   1.9538   2.4545   4.4728   2.2886   14.635   5.7481   19.379   5.5937 -4.744287 8.020563 
1 1 1  -36    2   18 o   35.439   2.3196   13.385   1.1458   10.795   2.2733   16.017   2.3101   31.771   3.5775   39.107   2.9536 -7.335754 4.639248 
1 1 1  -36    2   19 o   11.568   3.5205   0.4599   1.0051   0.3686   1.7111   0.5898   2.4361   10.661   4.5470   12.475   5.3759 -1.814094 7.040966 
1 1 1  -36    2   20 o   18.700   4.1557   4.3486   1.2480   3.4314   2.5006   5.2623   2.4914   16.883   5.9445   20.517   5.8087 -3.634459 8.311330 
1 1 1  -36    2   21 o   12.077   3.5086   1.0007   0.9716   0.4762   2.0982   1.4531   1.8094   11.563   4.9859   12.591   4.9378 -1.028140 7.017220 
1 1 1  -36    2   22 o   24.979   3.0357   7.1393   1.0434   6.2362   2.0490   8.0763   2.1258   23.005   4.6161   26.952   3.9436 -3.947641 6.071315 
1 1 1  -36    2   23 o   18.440   3.8823   4.1135   1.2477   6.7584   2.4545   1.3793   2.5375   23.438   5.3517   13.442   5.6256 9.995591 7.764543 
1 1 1  -36    2   24 o   38.797   2.3740   16.391   1.2916   19.440   2.6819   13.560   2.4914   42.462   3.1580   35.133   3.5456 7.328701 4.748085 
1 1 1  -36    2   25 o   20.465   3.3609   5.0507   0.9489   5.9075   2.0890   4.3377   1.7388   21.993   4.8779   18.936   4.6247 3.057827 6.721734 
1 1 1  -36    2   26 o   11.331   3.4435  -0.8879   1.0874  -3.8646   1.8893   3.1488   2.5620   7.0308   3.4923   15.631   5.9358 -8.600492 6.886949 
1 1 1  -36    3    1 o   55.633   2.0404   31.854   1.6004   35.823   3.3300   28.183   3.0812   59.001   2.8220   52.266   2.9476 6.735699 4.080732 
1 1 1  -36    3    2 o   30.493   3.0274   9.8684   1.2997   8.6446   2.4361   11.268   2.7863   28.477   4.2772   32.509   4.2855 -4.031429 6.054739 
1 1 1  -36    3    3 o   9.3458   3.0582  -1.1115   0.8958  -0.9861   1.4746  -1.3056   2.2825   8.3044   3.8247   10.387   4.7732 -2.082620 6.116493 
1 1 1  -36    3    4 o   27.754   3.4902   8.4765   1.3363   8.5309   2.5651   8.4173   2.7894   28.182   4.5510   27.325   5.2929 0.8568172 6.980460 
1 1 1  -36    3    5 o   25.247   3.8149   7.2557   1.3239   8.0640   2.3962   6.2577   2.9583   27.475   4.3607   23.020   6.2610 4.454485 7.629887 
1 1 1  -36    3    6 o   42.913   2.2238   19.178   1.3369   20.933   2.5805   17.292   2.7740   45.089   2.8616   40.738   3.4047 4.350792 4.447546 
1 1 1  -36    3    7 o   18.265   4.2584   3.7529   1.2640   3.5666   2.2948   3.9813   2.8140   17.792   5.7044   18.737   6.3241 -0.9448624 8.516742 
1 1 1  -36    3    8 o   66.601   1.8913   45.343   1.7615   47.948   3.9168   43.214   3.2010   68.199   2.8716   65.003   2.4622 3.195839 3.782644 
1 1 1  -36    3    9 o   67.633   1.9066   46.847   1.8159   50.559   3.9045   43.619   3.3946   70.066   2.7863   65.200   2.6032 4.865616 3.813149 
1 1 1  -36    3   10 o   19.166   4.5632   4.2434   1.4784   3.4437   2.9491   5.0473   2.9645   17.769   6.4354   20.563   6.4713 -2.794641 9.126481 
1 1 1  -36    3   11 o   40.558   3.5459   18.371   1.9721   15.947   4.2947   20.429   3.6465   37.467   5.7312   43.649   4.1770 -6.182213 7.091854 
1 1 1  -36    3   12 o   47.175   2.7754   23.537   1.6969   24.487   4.4728   22.957   2.7341   47.276   4.7305   47.073   2.9041 0.2032661 5.550795 
1 1 1  -36    3   13 o   79.678   1.7845   65.350   2.0064   61.858   4.0704   68.745   3.9567   77.485   2.6266   81.870   2.4165 -4.384895 3.569062 
1 1 1  -36    3   14 o   41.141   2.3526   17.854   1.3594   16.472   2.8109   19.148   2.6327   39.447   3.5629   42.835   3.0731 -3.387897 4.705104 
1 1 1  -36    3   15 o   13.806   3.7075   1.4992   1.0139   0.1659   1.7510   3.3331   2.4084   10.571   4.5566   17.041   5.8497 -6.469729 7.414996 
1 1 1  -36    3   16 o   17.360   3.7774   3.4931   1.0265   3.8891   1.9200   3.0382   2.2057   18.311   5.0721   16.410   5.5991 1.900940 7.554863 
1 1 1  -36    3   17 o   11.777   3.3782  -0.0342   0.8505  -1.7172   1.2964   3.1764   2.4730   6.8169   3.2748   16.737   5.9096 -9.919960 6.756357 
1 1 1  -36    3   18 o   17.387   4.0237   3.5924   1.1528   2.9798   2.3101   4.2025   2.3009   16.151   5.7109   18.624   5.6697 -2.472984 8.047307 
1 1 1  -36    3   19 o   12.370   3.7406   0.6666   1.1631   0.6666   2.3716   0.6666   2.2825   12.451   5.3331   12.288   5.2465 0.1634026 7.481149 
1 1 1  -36    3   20 o   22.614   3.0387   5.8826   0.9369   4.0888   1.8801   7.6646   1.8678   18.522   4.9704   26.705   3.4971 -8.182253 6.077417 
1 1 1  -36    3   21 o   10.035   2.9439   0.1874   0.7411  -1.0138   1.4899   1.3763   1.4746   8.1281   3.7818   11.943   4.5125 -3.814569 5.887699 
1 1 1  -36    3   22 o   31.603   2.7275   11.035   1.2121   10.801   2.2764   11.302   2.5928   31.425   3.6219   31.781   4.0791 -0.3566113 5.455011 
1 1 1  -36    3   23 o   20.426   3.3331   4.9705   1.1189   8.7429   2.2610   1.2749   2.2149   28.016   4.0351   12.835   5.3062 15.18104 6.666149 
1 1 1  -36    3   24 o   24.403   2.9843   6.8388   1.0077   6.2699   1.9415   7.4527   2.0951   23.135   4.3558   25.671   4.0806 -2.535917 5.968608 
1 1 1  -36    3   25 o   14.785   3.7468   2.4183   1.0952   0.6943   2.6173   3.6587   1.8831   12.487   5.4766   17.084   5.1149 -4.597411 7.493682 
1 1 1  -36    3   26 o   13.055   3.7442   1.6445   1.0600   0.9370   1.8801   2.5590   2.4299   11.496   4.8282   14.614   5.7241 -3.118251 7.488444 
1 1 1  -36    4    1 o   22.564   3.9348   5.6549   1.2824   9.2314   3.0228   3.0198   2.2272   28.486   5.5023   16.643   5.6263 11.84227 7.869585 
1 1 1  -36    4    2 o   10.986   3.3887  -0.8807   0.9226  -2.4822   1.4285   2.0398   2.6051   6.6958   3.2664   15.276   5.9383 -8.580317 6.777315 
1 1 1  -36    4    3 f   22.249   3.9760   5.7593   1.2588   4.8415   2.7617   6.5280   2.3132   20.359   6.2142   24.139   4.9617 -3.779774 7.952068 
1 1 1  -36    4    4 o   72.304   1.9532   53.727   1.9900   53.569   4.1779   53.871   3.8001   72.106   2.8971   72.503   2.6206 -0.3964844 3.906498 
1 1 1  -36    4    5 o   16.228   3.9622   2.6066   1.1920   3.9782   2.1535   0.9062   2.6696   18.691   5.4360   13.765   5.7660 4.926056 7.924440 
1 1 1  -36    4    6 o   43.755   2.6132   20.286   1.5905   17.547   3.3270   22.794   3.0474   40.664   4.0909   46.846   3.2526 -6.182095 5.226342 
1 1 1  -36    4    7 o   73.061   1.6854   53.918   1.6728   58.193   4.0858   50.955   2.8324   75.263   2.7143   70.860   1.9986 4.402786 3.370745 
1 1 1  -36    4    8 o   47.826   2.4266   24.068   1.6200   21.261   3.3792   26.653   3.1119   44.922   3.7612   50.730   3.0671 -5.808105 4.853201 
1 1 1  -36    4    9 o   15.662   4.3531   1.4711   1.5678   3.9199   2.9676  -1.2718   3.3239   18.597   6.4827   12.727   5.8113 5.870836 8.706113 
1 1 1  -36    4   10 o   58.471   2.3315   35.690   1.9275   35.475   3.8953   35.899   3.8154   58.263   3.3429   58.679   3.2511 -0.4156036 4.663095 
1 1 1  -36    4   11 f   32.208   2.5816   10.889   1.0759   11.210   2.8385   10.694   1.7326   32.199   4.4078   32.218   2.6889 -0.1887131E-01 5.163201 
1 1 1  -36    4   12 o   37.052   3.2558   14.887   1.4349   15.170   4.2516   14.743   2.1658   36.370   5.8450   37.734   2.8698 -1.364399 6.511531 
1 1 1  -36    4   13 o   30.641   2.0285   9.6732   0.8734   11.400   1.8924   8.1930   1.6220   33.172   2.8523   28.110   2.8851 5.061895 4.057000 
1 1 1  -36    4   14 o   17.955   3.1576   3.6596   0.7988   3.3669   1.6865   3.9229   1.5176   17.166   4.7533   18.744   4.1580 -1.577381 6.315271 
1 1 1  -36    4   15 o   13.136   2.8862   1.2270   0.7342  -0.8909   1.3210   3.8769   1.6527   7.8073   3.6049   18.465   4.5082 -10.65822 5.772311 
1 1 1  -36    4   16 o   20.906   3.3608   5.1025   1.0147   3.0996   2.2088   6.8045   1.8770   16.537   5.6030   25.275   3.7132 -8.738012 6.721669 
1 1 1  -36    4   17 o   28.380   2.6424   8.5123   1.0121   9.2590   2.5037   8.0056   1.6988   29.112   4.3001   27.649   3.0721 1.462709 5.284805 
1 1 1  -36    4   18 o   14.779   3.5458   2.4295   0.8942   1.9784   1.8954   2.8324   1.6927   13.889   5.1438   15.669   4.8818 -1.779659 7.091594 
1 1 1  -36    4   19 o   11.294   3.1938   0.8780   0.7629   0.3041   1.3394   1.6374   1.7725   9.5841   4.0525   13.003   4.9375 -3.419411 6.387614 
1 1 1  -36    4   20 o   12.849   3.7103   1.2632   1.0553   1.1090   2.4207   1.3824   1.8708   13.069   5.4833   12.628   4.9998 0.4410067 7.420560 
1 1 1  -36    4   21 o   29.743   3.0077   9.9749   1.2525   10.976   2.4392   8.9180   2.5743   31.569   3.8632   27.916   4.6109 3.653490 6.015358 
1 1 1  -36    4   22 o   9.2422   2.9620  -0.4320   0.8040  -0.2918   1.3486  -0.6390   1.9907   8.5660   3.8299   9.9185   4.5195 -1.352536 5.924034 
1 1 1  -36    4   23 o   23.003   4.0106   6.7826   1.3339   4.8538   2.6911   8.6784   2.6450   19.179   6.1802   26.827   5.1133 -7.648279 8.021291 
1 1 1  -36    4   24 o   18.823   3.4765   4.3599   0.9335   4.4667   1.9722   4.2639   1.7725   18.919   5.0972   18.727   4.7288 0.1920319 6.952910 
1 1 1  -36    4   25 o   23.538   3.8208   7.0605   1.2533   5.9013   2.5190   8.2084   2.4945   21.152   5.7884   25.925   4.9890 -4.773123 7.641685 
1 1 1  -36    4   26 o   19.924   3.9149   5.4113   1.2720   2.9245   2.8170   7.4588   2.3194   15.295   6.1100   24.554   4.8965 -9.258858 7.829890 
1 1 1  -36    5    1 o   42.825   2.1655   18.885   1.2981   20.195   2.8815   17.811   2.3624   44.068   3.2694   41.582   2.8406 2.486469 4.331080 
1 1 1  -36    5    2 o   14.437   4.3065   0.8713   1.5257   1.7418   2.9737  -0.0461   3.1334   15.343   6.2159   13.530   5.9621 1.813409 8.613024 
1 1 1  -36    5    3 o   20.083   4.1623   4.6784   1.2565   4.5312   2.6880   4.8077   2.3593   19.750   6.1516   20.415   5.6085 -0.6655407 8.324532 
1 1 1  -36    5    4 o   28.868   3.5124   9.1882   1.4031   9.5263   2.8078   8.8504   2.8047   29.673   4.7312   28.063   5.1926 1.610035 7.024743 
1 1 1  -36    5    5 o   89.471   1.9348   82.202   2.4467   79.301   4.7677   85.260   5.0258   87.871   2.7129   91.072   2.7592 -3.200798 3.869540 
1 1 1  -36    5    6 o   16.857   3.9756   3.1283   1.1117   3.1826   2.1842   3.0720   2.2641   16.951   5.5717   16.764   5.6727 0.1870193 7.951273 
1 1 1  -36    5    7 o   21.394   3.4553   5.2254   1.0923   2.7832   2.2641   7.5018   2.1105   16.174   5.6601   26.614   3.9650 -10.43978 6.910677 
1 1 1  -36    5    8 o   19.709   4.1615   4.5078   1.2411   4.7186   2.1627   4.2240   2.9123   20.286   5.2801   19.133   6.4336 1.152737 8.322923 
1 1 1  -36    5    9 o   44.282   2.4971   20.568   1.5630   21.578   3.1918   19.599   3.0628   45.354   3.5187   43.211   3.5440 2.143684 4.994164 
1 1 1  -36    5   10 o   24.404   4.0610   7.0640   1.3938   8.5002   2.6604   5.4835   2.9276   27.449   5.0338   21.358   6.3741 6.090845 8.122068 
1 1 1  -36    5   11 o   33.942   3.7794   13.912   1.4434   10.015   3.9444   16.162   2.2764   28.368   6.9886   39.515   2.8803 -11.14672 7.558891 
1 1 1  -36    5   12 o   10.894   3.5241  -1.8447   1.2544  -6.3191   3.7693   0.3871   1.8801   10.511   5.1734   11.278   4.7866 -0.7665863 7.048103 
1 1 1  -36    5   13 o   45.689   1.9137   21.577   1.2320   21.949   2.3654   21.172   2.5713   46.177   2.5613   45.202   2.8442 0.9750519 3.827497 
1 1 1  -36    5   14 o   34.552   2.0929   12.119   0.9861   14.644   2.4515   10.420   1.6497   37.327   3.2837   31.778   2.5956 5.549461 4.185717 
1 1 1  -36    5   15 o   18.499   3.8001   3.9527   1.0412   4.9766   2.3777   3.1549   1.8524   20.423   5.6391   16.575   5.0955 3.848055 7.600272 
1 1 1  -36    5   16 o   14.839   3.6777   2.3596   0.9546   2.1873   1.8340   2.5467   1.9907   14.397   5.0886   15.281   5.3112 -0.8838129 7.355447 
1 1 1  -36    5   17 o   14.650   3.4202   2.3572   0.8397   2.9061   1.6159   1.7633   1.7480   15.946   4.7307   13.355   4.9409 2.590955 6.840490 
1 1 1  -36    5   18 o   27.727   2.9591   8.7833   1.0670   5.8552   2.1811   11.588   2.0890   22.327   5.0084   33.126   3.1530 -10.79882 5.918255 
1 1 1  -36    5   19 o   14.688   3.6414   2.4015   0.9402   2.0951   1.9907   2.6757   1.7818   14.141   5.2645   15.236   5.0323 -1.094987 7.282804 
1 1 1  -36    5   20 o   12.474   3.3326   1.5056   0.8056   1.6005   1.6067   1.4100   1.6159   12.670   4.7271   12.278   4.6989 0.3926840 6.665206 
1 1 1  -36    5   21 o   12.311   3.5273   1.0274   0.9997   2.1105   1.9722  -0.0860   2.0275   13.969   5.2322   10.653   4.7319 3.315980 7.054562 
1 1 1  -36    5   22 o   25.178   3.5344   7.7425   1.2700   12.678   2.7218   3.4253   2.3808   33.741   4.0334   16.616   5.8052 17.12471 7.068818 
1 1 1  -36    5   23 o   33.107   2.4916   11.889   1.1305   11.538   1.9692   12.362   2.6542   32.918   2.9910   33.295   3.9859 -0.3769417 4.983292 
1 1 1  -36    5   24 o   10.738   3.3002   0.2389   0.8907   1.4162   2.2149  -0.5530   1.4899   12.880   5.3140   8.5955   3.9149 4.284303 6.600347 
1 1 1  -36    5   25 o   13.509   3.5896   1.7504   1.0258   3.1703   1.9108   0.1044   2.2149   15.915   5.2113   11.104   4.9378 4.811148 7.179135 
1 1 1  -36    5   26 o   9.8581   3.1528  -0.3112   0.9394   0.2550   1.9907  -0.8172   1.7787   10.720   4.7344   8.9960   4.1650 1.724254 6.305699 
1 1 1  -36    6    1 o   63.482   1.9386   41.441   1.7179   41.552   3.7847   41.349   3.1457   63.396   2.9850   63.568   2.4743 -0.1717796 3.877141 
1 1 1  -36    6    2 o   24.833   3.6461   7.0509   1.2572   8.9887   2.4299   4.9736   2.6051   29.043   4.1834   20.623   5.9728 8.419651 7.292109 
1 1 1  -36    6    3 o   21.298   3.5732   5.1162   1.1489   7.5663   2.3009   2.6726   2.2948   26.595   4.3258   16.001   5.6884 10.59478 7.146356 
1 1 1  -36    6    4 o   58.882   2.0072   35.464   1.6458   33.297   2.9399   38.219   3.7386   57.003   2.5787   60.761   3.0765 -3.757736 4.014308 
1 1 1  -36    6    5 o   50.565   2.2854   26.569   1.6324   24.797   3.2195   28.391   3.3116   48.815   3.2976   52.314   3.1651 -3.498531 4.570787 
1 1 1  -36    6    6 o   39.267   2.5505   16.197   1.4100   15.679   2.9399   16.675   2.7095   38.555   3.8126   39.978   3.3887 -1.423630 5.100921 
1 1 1  -36    6    7 o   31.753   3.1552   11.131   1.3347   13.990   2.6511   8.2330   2.6880   36.492   3.6325   27.013   5.1600 9.479040 6.310329 
1 1 1  -36    6    8 o   19.031   4.2256   4.1219   1.2637   5.3821   2.8262   3.1027   2.2856   21.280   6.2400   16.783   5.6995 4.497505 8.451143 
1 1 1  -36    6    9 o   22.550   3.7110   5.5915   1.1556   3.3515   1.9476   8.8596   2.8416   17.195   5.2126   27.906   5.2834 -10.71088 7.422018 
1 1 1  -36    6   10 o   29.174   3.7105   9.6231   1.4895   11.136   3.0290   8.1592   2.9307   31.909   4.7462   26.439   5.7048 5.470495 7.421020 
1 1 1  -36    6   11 o   14.440   4.1961   1.3826   1.0866   3.4068   3.7878   0.5683   1.5237   18.174   7.1398   10.705   4.4106 7.468652 8.392222 
1 1 1  -36    6   12 o   28.596   3.3625   9.5088   1.1687   7.3482   2.9645   10.915   1.9292   24.777   6.0308   32.416   2.9757 -7.639082 6.724975 
1 1 1  -36    6   13 o   25.342   3.2044   7.1670   1.1097   5.8859   2.2303   8.4357   2.2088   22.613   5.0590   28.071   3.9343 -5.457861 6.408705 
1 1 1  -36    6   14 o   11.844   3.4511   0.4869   0.9737  -0.7557   1.8309   1.8985   2.0797   9.5960   4.3623   14.092   5.3490 -4.496277 6.902297 
1 1 1  -36    6   15 o   32.890   2.3645   11.150   1.0756   9.2559   1.8524   13.772   2.5651   29.743   3.1140   36.037   3.5590 -6.293997 4.729016 
1 1 1  -36    6   16 o   52.459   1.7487   28.152   1.2806   26.484   2.3071   30.235   2.8785   50.840   2.2690   54.077   2.6614 -3.237282 3.497343 
1 1 1  -36    6   17 o   21.363   3.3860   5.2865   1.0139   4.2609   2.2180   6.1501   1.8678   18.866   5.5265   23.861   3.9139 -4.994406 6.772061 
1 1 1  -36    6   18 o   39.280   2.2811   16.359   1.2393   16.217   2.7986   16.472   2.2241   38.855   3.6013   39.705   2.8008 -0.8498421 4.562277 
1 1 1  -36    6   19 o   6.4839   2.2317  -2.2125   0.6630  -1.6220   1.2564  -2.8723   1.4039   6.7176   3.2264   6.2502   3.0844 0.4673910 4.463493 
1 1 1  -36    6   20 o   15.545   3.9152   2.5804   1.1602   4.2670   2.3531   0.9400   2.2886   18.495   5.7547   12.595   5.3102 5.899908 7.830412 
1 1 1  -36    6   21 o   43.479   2.2037   20.337   1.3388   23.043   2.6235   17.517   2.7341   46.717   2.8079   40.241   3.3971 6.476044 4.407345 
1 1 1  -36    6   22 o   32.082   2.5057   11.279   1.0890   11.935   1.9200   10.420   2.5160   33.616   2.8558   30.547   4.1182 3.069187 5.011461 
1 1 1  -36    6   23 o   8.4222   2.8434  -2.1393   0.9519  -3.2840   1.8401  -0.9124   1.9722   7.2962   3.5938   9.5483   4.4073 -2.252133 5.686818 
1 1 1  -36    6   24 o   23.992   2.8978   6.6126   0.9506   7.4465   1.8770   5.7569   1.9261   25.979   3.6125   22.004   4.5319 3.975702 5.795547 
1 1 1  -36    6   25 o   37.114   2.5544   15.263   1.3373   13.793   2.6204   16.795   2.7310   35.175   3.7249   39.053   3.4965 -3.878456 5.108837 
1 1 1  -36    7    1 o   41.794   2.4447   18.400   1.4279   20.309   2.7494   16.337   2.9706   44.243   3.1072   39.344   3.7752 4.899071 4.889435 
1 1 1  -36    7    2 o   54.417   2.3212   30.827   1.7858   31.485   3.6342   30.192   3.5113   54.972   3.3055   53.861   3.2596 1.111038 4.642300 
1 1 1  -36    7    3 o   18.888   4.0527   4.0854   1.1949   3.2010   2.3685   4.9859   2.4115   17.050   5.8020   20.725   5.6599 -3.674953 8.105448 
1 1 1  -36    7    4 o   24.076   3.8722   6.8125   1.4710   2.1350   3.0751   11.102   2.8201   15.985   6.3843   32.167   4.3835 -16.18187 7.744327 
1 1 1  -36    7    5 f   66.209   1.9854   45.145   1.8548   44.900   3.5666   45.410   3.8646   66.097   2.6980   66.322   2.9135 -0.2256775 3.970849 
1 1 1  -36    7    6 o   51.909   2.2421   28.080   1.6299   26.659   3.4683   29.341   3.0751   50.498   3.4341   53.320   2.8836 -2.821934 4.484223 
1 1 1  -36    7    7 o   49.349   2.3288   25.390   1.6250   25.605   3.2317   25.172   3.2686   49.581   3.2591   49.118   3.3273 0.4626350 4.657516 
1 1 1  -36    7    8 o   26.042   3.6818   7.6271   1.2878   8.6047   2.9553   6.8721   2.2825   27.299   5.6053   24.784   4.7752 2.515141 7.363526 
1 1 1  -36    7    9 o   27.046   3.8178   8.5210   1.4128   6.1594   2.9706   10.663   2.6941   22.602   6.3249   31.490   4.2778 -8.887838 7.635689 
1 1 1  -36    7   10 o   14.267   4.1344   1.2524   1.3611   0.1690   3.0321   2.1350   2.4699   13.432   5.8928   15.102   5.8008 -1.670313 8.268885 
1 1 1  -36    7   11 o   50.399   2.5319   25.508   1.4722   30.738   4.8353   23.218   2.1166   53.117   4.5516   47.681   2.2196 5.436558 5.063900 
1 1 1  -36    7   12 o   15.001   3.9362   1.6230   1.1750  -2.1074   4.1810   3.0812   1.6343   13.506   6.3037   16.496   4.7157 -2.989978 7.872427 
1 1 1  -36    7   13 o   24.895   3.1489   6.8778   1.0780   6.2054   2.1903   7.5295   2.1228   23.324   4.8558   26.466   4.0103 -3.142471 6.297722 
1 1 1  -36    7   14 o   15.766   3.7424   2.7416   0.9729   2.1719   1.7388   3.4652   2.2088   14.265   4.9632   17.266   5.6026 -3.000978 7.484806 
1 1 1  -36    7   15 o   12.705   3.5788   1.1731   0.9588   0.5652   1.7203   1.9384   2.1658   11.129   4.6430   14.281   5.4474 -3.152471 7.157640 
1 1 1  -36    7   16 f   17.394   4.1106   3.5213   1.1852   3.7110   2.5098   3.3515   2.2456   17.770   5.9726   17.019   5.6495 0.7510262 8.221243 
1 1 1  -36    7   17 o   9.5550   3.0726  -0.7305   0.9124  -0.5468   1.8186  -0.9155   1.8309   9.7462   4.3987   9.3638   4.2912 0.3824043 6.145187 
1 1 1  -36    7   18 o   45.080   1.9257   20.964   1.2145   18.217   2.1811   24.416   2.7402   41.864   2.6050   48.296   2.8369 -6.432522 3.851487 
1 1 1  -36    7   19 o   33.359   2.7438   12.217   1.2595   15.999   2.6327   8.7490   2.4146   38.668   3.4042   28.051   4.3040 10.61718 5.487537 
1 1 1  -36    7   20 o   28.308   2.7979   8.8179   1.1170   8.8627   2.3316   8.7767   2.1443   28.265   4.1246   28.351   3.7816 -0.8609962E-01 5.595766 
1 1 1  -36    7   21 o   20.959   3.3246   5.4430   1.0725   8.4081   2.0429   2.1658   2.2579   27.671   3.6914   14.248   5.5305 13.42321 6.649280 
1 1 1  -36    7   22 o   20.940   3.8520   5.4877   1.3033   2.1965   2.6051   8.7828   2.6081   14.701   5.8746   27.179   4.9840 -12.47784 7.703972 
1 1 1  -36    7   23 o   35.908   2.2519   13.555   1.0945   11.882   1.8155   16.094   2.7556   33.546   2.7060   38.269   3.6002 -4.723003 4.503819 
1 1 1  -36    7   24 o   13.006   3.3410   1.0902   0.8070   4.4360   2.3071  -0.7096   1.2411   18.420   5.6914   7.5918   3.5012 10.82871 6.682061 
1 1 1  -36    7   25 o   12.636   3.4457   1.5299   0.9126   2.4515   1.7818   0.5622   1.8708   14.285   5.0190   10.988   4.7224 3.297754 6.891460 
1 1 1  -36    8    1 o   63.004   1.9471   40.734   1.7182   42.968   3.7908   38.882   3.1427   64.448   2.9410   61.561   2.5525 2.886845 3.894185 
1 1 1  -36    8    2 o   41.072   2.4744   17.652   1.4349   16.687   2.7494   18.705   3.0013   39.930   3.4428   42.213   3.5550 -2.283661 4.948829 
1 1 1  -36    8    3 o   67.923   1.9595   47.179   1.8616   51.656   4.1687   43.567   3.3638   70.683   2.9489   65.164   2.5811 5.518852 3.918901 
1 1 1  -36    8    4 o   14.171   3.9296   1.6549   1.1333   1.6896   2.0060   1.6097   2.6051   13.776   5.2462   14.565   5.8519 -0.7889223 7.859266 
1 1 1  -36    8    5 o   31.786   3.5887   11.269   1.5609   10.359   3.2379   12.116   3.0136   30.064   5.5939   33.508   4.4969 -3.443745 7.177305 
1 1 1  -36    8    6 o   53.823   2.3284   30.505   1.7442   25.307   3.5604   35.497   3.4191   49.045   3.6298   58.602   2.9173 -9.556553 4.656792 
1 1 1  -36    8    7 o   15.632   4.3480   1.5812   1.5501   3.7202   2.8293  -1.0107   3.4283   18.152   6.3297   13.111   5.9628 5.041147 8.695943 
1 1 1  -36    8    8 o   22.849   3.5837   5.9659   1.1325   7.0595   2.3009   4.9060   2.2303   25.113   4.7540   20.585   5.3638 4.528481 7.167354 
1 1 1  -36    8    9 o   13.062   3.9027   0.7520   1.2157   0.5652   2.8508   0.8909   2.1197   13.538   5.8243   12.586   5.1963 0.9514494 7.805380 
1 1 1  -36    8   10 o   42.199   2.5560   18.577   1.4932   20.862   3.4929   16.871   2.6081   44.221   3.9494   40.178   3.2457 4.042877 5.111971 
1 1 1  -36    8   11 o   35.706   3.9195   15.870   1.3775   11.176   4.4114   18.002   2.0029   29.505   7.4659   41.908   2.3897 -12.40364 7.838992 
1 1 1  -36    8   12 o   57.811   2.8630   36.019   1.7344   35.365   5.9843   36.286   2.4422   55.949   5.3480   59.674   2.0463 -3.725071 5.726085 
1 1 1  -36    8   13 o   8.2909   2.6893  -1.6751   0.7639  -3.4806   1.4438   0.3533   1.6220   6.0467   3.0103   10.535   4.4574 -4.488245 5.378696 
1 1 1  -36    8   14 o   45.380   1.9533   21.621   1.2247   24.389   2.3040   18.481   2.6143   48.735   2.3638   42.025   3.1104 6.710720 3.906674 
1 1 1  -36    8   15 o   25.218   3.4715   7.2661   1.2042   5.5142   2.4054   9.0225   2.4115   21.567   5.5462   28.869   4.1766 -7.302197 6.942935 
1 1 1  -36    8   16 o   24.427   3.5895   6.8991   1.1928   7.1915   2.5805   6.6478   2.2180   24.719   5.3699   24.135   4.7646 0.5846062 7.178994 
1 1 1  -36    8   17 o   22.572   3.4256   5.8773   1.0381   5.6279   1.8125   6.2116   2.4299   22.378   4.2045   22.766   5.4095 -0.3883781 6.851256 
1 1 1  -36    8   18 o   11.434   3.4781   0.4011   1.0118   0.1843   1.9108   0.6451   2.1504   10.863   4.7220   12.005   5.1080 -1.141980 6.956209 
1 1 1  -36    8   19 o   36.732   2.5876   15.276   1.2297   10.242   2.7003   19.486   2.2579   30.213   4.4688   43.251   2.6102 -13.03868 5.175272 
1 1 1  -36    8   20 o   23.599   3.2904   6.4217   1.0455   5.4743   1.8586   7.6401   2.3900   21.746   4.4271   25.451   4.8690 -3.705595 6.580737 
1 1 1  -36    8   21 o   12.581   3.6502   0.9357   1.0899  -0.5253   2.0859   2.5344   2.2825   10.253   4.6596   14.909   5.6199 -4.656476 7.300359 
1 1 1  -36    8   22 o   37.989   2.5112   15.591   1.3390   14.325   2.4545   17.111   2.9460   36.455   3.3665   39.523   3.7270 -3.067196 5.022347 
1 1 1  -36    8   23 o   37.647   2.3449   15.388   1.2478   15.185   2.5252   15.587   2.4668   37.342   3.3811   37.952   3.2499 -0.6097527 4.689765 
1 1 1  -36    8   24 o   7.9685   2.6300  -1.2326   0.7351  -0.1751   1.5821  -2.1504   1.3732   9.3396   4.1627   6.5975   3.2155 2.742135 5.260004 
1 1 1  -36    8   25 o   12.505   3.6328   1.1335   0.9694   3.1089   2.5928  -0.0461   1.5483   15.633   5.9611   9.3769   4.1539 6.256440 7.265650 
1 1 1  -36    9    1 o   33.200   2.7076   11.770   1.2541   9.7352   2.5190   13.787   2.4975   30.141   4.1788   36.260   3.4440 -6.118994 5.415101 
1 1 1  -36    9    2 f   60.655   1.9561   37.889   1.6745   34.290   3.2348   41.752   3.4714   57.646   2.8058   63.665   2.7263 -6.018707 3.912148 
1 1 1  -36    9    3 f   38.571   2.4443   15.603   1.3316   14.905   2.6819   16.291   2.6450   37.660   3.5606   39.482   3.3496 -1.821568 4.888549 
1 1 1  -36    9    4 o   33.895   3.2610   12.472   1.5621   13.013   3.1334   11.935   3.1150   34.682   4.5174   33.108   4.7042 1.573555 6.522010 
1 1 1  -36    9    5 o   17.439   4.0682   3.4198   1.1778   2.8293   2.3962   3.9905   2.3163   16.301   5.8109   18.578   5.6952 -2.276878 8.136484 
1 1 1  -36    9    6 o   37.226   2.6798   14.655   1.4047   14.905   2.9798   14.432   2.6573   37.419   3.9817   37.032   3.5878 0.3870125 5.359643 
1 1 1  -36    9    7 o   42.331   2.3784   18.738   1.3946   18.914   3.1580   18.598   2.4975   42.290   3.7337   42.372   2.9471 -0.8175659E-01 4.756726 
1 1 1  -36    9    8 o   14.819   4.2550   1.6257   1.3957   2.1811   2.8785   1.1028   2.7095   15.681   6.2038   13.957   5.8253 1.724068 8.510087 
1 1 1  -36    9    9 f   47.380   2.2873   23.233   1.5063   25.620   3.4621   21.393   2.6665   49.335   3.5088   45.424   2.9351 3.910965 4.574543 
1 1 1  -36    9   10 o   62.134   2.4803   41.943   1.7462   36.885   5.2961   44.430   2.6051   58.169   4.5524   66.100   1.9705 -7.931625 4.960565 
1 1 1  -36    9   11 o   66.498   2.1583   46.471   1.8090   44.369   4.8691   47.714   2.8785   64.593   3.7691   68.403   2.1041 -3.809998 4.316607 
1 1 1  -36    9   12 o   21.770   3.9474   5.7891   1.1807   3.3915   3.8400   6.8536   1.7050   18.017   7.1536   25.523   3.3400 -7.506405 7.894893 
1 1 1  -36    9   13 f   18.427   3.1238   3.8717   0.8217   5.0719   1.6527   2.6849   1.6343   21.429   4.0049   15.426   4.7951 6.002935 6.247550 
1 1 1  -36    9   14 o   33.543   2.4846   11.843   1.1704   13.013   2.5682   10.863   2.1504   34.971   3.6719   32.114   3.3480 2.856426 4.969127 
1 1 1  -36    9   15 o   17.884   3.7221   3.5997   1.0865   5.6832   2.2641   1.6773   2.0890   22.067   5.2077   13.701   5.3193 8.365834 7.444123 
1 1 1  -36    9   16 o   34.799   2.1210   12.561   1.0306   9.8212   1.8770   15.898   2.2856   30.594   3.0676   39.004   2.9299 -8.410679 4.241981 
1 1 1  -36    9   17 o   16.955   3.8349   3.2172   1.1466   5.2654   2.3009   1.1827   2.2856   20.858   5.4542   13.051   5.3924 7.807428 7.669828 
1 1 1  -36    9   18 o   48.180   1.9141   25.279   1.2091   18.030   2.6941   31.181   2.1934   41.167   3.2722   55.194   1.9870 -14.02653 3.828243 
1 1 1  -36    9   19 o   34.445   2.2389   12.686   1.0705   9.7044   2.0828   15.839   2.2026   30.051   3.4655   38.840   2.8355 -8.789303 4.477704 
1 1 1  -36    9   20 o   32.141   2.5888   11.387   1.1302   10.426   2.5835   12.134   2.0091   30.460   4.2410   33.823   2.9700 -3.363293 5.177516 
1 1 1  -36    9   21 o   11.351   3.2591   0.9616   0.8190   0.9646   1.6005   0.9585   1.6773   11.283   4.5647   11.418   4.6529 -0.1346054 6.518111 
1 1 1  -36    9   22 o   15.039   3.7143   2.6474   0.9601   2.4760   1.7019   2.8692   2.2026   14.560   4.9182   15.518   5.5674 -0.9576864 7.428625 
1 1 1  -36    9   23 o   20.868   3.3206   5.3980   1.1856   0.8018   2.4852   9.5908   2.2671   12.445   5.3970   29.291   3.8700 -16.84635 6.641147 
1 1 1  -36    9   24 o   13.303   3.7767   1.7419   1.0648   1.5544   1.8770   1.9876   2.4607   12.646   5.0076   13.960   5.6549 -1.314158 7.553419 
1 1 1  -36    9   25 o   17.643   3.8397   4.0181   1.0147   4.3315   2.6849   3.8277   1.6312   17.622   6.1640   17.664   4.5801 -0.4217339E-01 7.679329 
1 1 1  -36   10    1 o   39.159   2.3962   15.732   1.2980   19.403   3.0935   13.077   2.2364   42.890   3.6063   35.428   3.1563 7.462597 4.792459 
1 1 1  -36   10    2 o   27.659   3.7084   8.6715   1.4057   8.1193   2.9921   9.1607   2.6511   26.286   5.8447   29.032   4.5659 -2.746323 7.416731 
1 1 1  -36   10    3 o   42.307   2.5480   18.838   1.5171   18.457   2.8570   19.271   3.2348   41.966   3.4039   42.647   3.7926 -0.6805267 5.096065 
1 1 1  -36   10    4 o   13.529   3.9619   0.8293   1.2719   2.2026   2.6726  -0.4178   2.4269   15.481   6.0154   11.576   5.1577 3.905091 7.923851 
1 1 1  -36   10    5 o   18.936   3.8638   3.4713   1.4054   7.7353   2.7433  -1.0076   2.8815   25.875   5.4698   11.996   5.4587 13.87879 7.727589 
1 1 1  -36   10    6 f   59.502   2.0269   36.761   1.6907   34.416   3.5604   38.882   3.2195   57.524   3.0948   61.480   2.6183 -3.956566 4.053757 
1 1 1  -36   10    7 o   18.623   4.2298   3.7561   1.4114   1.1336   2.8539   6.3222   2.7924   14.225   5.9603   23.022   6.0033 -8.796976 8.459594 
1 1 1  -36   10    8 o   13.698   4.1496   0.4549   1.4722  -0.8663   2.9553   1.7664   2.9338   12.250   5.5616   15.147   6.1600 -2.897754 8.299199 
1 1 1  -36   10    9 o   33.655   2.4619   11.859   1.1661   10.558   2.1688   13.372   2.5221   31.698   3.4211   35.611   3.5412 -3.913239 4.923800 
1 1 1  -36   10   10 o   33.739   3.6526   12.917   1.3969   12.442   4.1195   13.160   2.1135   31.891   6.6744   35.588   2.9695 -3.697304 7.305126 
1 1 1  -36   10   11 o   38.653   2.9416   15.148   1.3666   19.590   4.3162   13.090   1.9999   41.768   5.1668   35.538   2.8137 6.230354 5.883255 
1 1 1  -36   10   12 o   14.484   3.8019   1.9324   1.0641   0.6451   2.8477   2.7003   1.6988   13.488   5.8123   15.480   4.9025 -1.992489 7.603783 
1 1 1  -36   10   13 o   47.983   1.7395   23.625   1.1700   24.591   2.5620   22.813   2.1535   48.789   2.6256   47.177   2.2823 1.612667 3.478929 
1 1 1  -36   10   14 o   28.361   2.9664   8.6516   1.1799   9.6461   2.6143   7.8336   2.1504   29.729   4.3969   26.994   3.9831 2.734600 5.932748 
1 1 1  -36   10   15 o   20.391   3.4893   4.7224   1.0053   3.0689   1.7910   6.8383   2.2917   16.340   5.0076   24.442   4.8606 -8.101748 6.978695 
1 1 1  -36   10   16 o   16.246   3.7603   2.9669   1.0247   1.8002   1.9231   4.2977   2.1934   13.590   5.1479   18.903   5.4825 -5.312963 7.520563 
1 1 1  -36   10   17 o   12.307   3.5450   1.0687   0.9706   0.6912   2.2118   1.3640   1.7295   12.196   5.1847   12.417   4.8361 -0.2207975 7.090073 
1 1 1  -36   10   18 o   38.319   2.0396   15.416   1.1048   14.727   2.1688   16.131   2.2518   37.440   2.8964   39.199   2.8722 -1.759632 4.079102 
1 1 1  -36   10   19 o   27.848   3.1665   9.0271   1.1433   7.3421   2.5866   10.362   2.0490   24.564   5.4109   31.133   3.2908 -6.568552 6.333044 
1 1 1  -36   10   20 o   23.103   3.1850   6.1631   0.9896   6.3529   2.3132   6.0211   1.7295   22.780   5.1912   23.425   3.6916 -0.6453114 6.369947 
1 1 1  -36   10   21 o   23.672   2.8920   6.5158   0.9059   4.2424   1.8463   8.7060   1.7787   18.773   4.8749   28.570   3.1128 -9.796978 5.783973 
1 1 1  -36   10   22 o   21.883   3.4548   5.9245   1.0418   4.4667   2.4730   6.9857   1.8002   18.495   5.9209   25.271   3.5618 -6.775896 6.909674 
1 1 1  -36   10   23 o   51.390   2.0605   28.011   1.4872   25.491   2.7310   31.024   3.2655   49.007   2.7863   53.773   3.0364 -4.766445 4.121078 
1 1 1  -36   10   24 o   21.392   3.8376   5.8809   1.1720   5.0166   2.3470   6.7430   2.3409   19.537   5.6728   23.248   5.1700 -3.710766 7.675291 
1 1 1  -36   10   25 o   30.706   2.6523   10.663   1.1459   9.5601   2.2917   11.766   2.2917   28.910   3.9635   32.502   3.5255 -3.591621 5.304558 
1 1 1  -36   11    1 o   13.741   3.8289   0.6911   1.2345  -1.8340   2.3747   3.4253   2.5713   10.054   4.7098   17.427   6.0382 -7.372984 7.657834 
1 1 1  -36   11    2 o   29.131   3.2438   9.3408   1.2961   11.013   2.6941   7.7906   2.4975   31.999   4.2098   26.264   4.9362 5.734678 6.487566 
1 1 1  -36   11    3 o   23.781   4.2591   6.7967   1.4507   5.6064   3.0228   7.8950   2.7894   21.475   6.4908   26.087   5.5163 -4.612478 8.518156 
1 1 1  -36   11    4 o   10.805   3.1099  -1.2689   0.9600   2.2794   1.9077  -4.8630   1.9323   14.750   5.1923   6.8598   3.4244 7.890100 6.219850 
1 1 1  -36   11    5 o   20.923   4.5255   5.2893   1.4729   4.7493   3.2317   5.7416   2.7064   19.915   6.7774   21.931   5.9990 -2.016640 9.050989 
1 1 1  -36   11    6 o   19.343   3.9979   4.2572   1.1973   2.5805   2.1811   6.2976   2.6542   15.595   5.5456   23.091   5.7600 -7.495706 7.995712 
1 1 1  -36   11    7 o   12.799   3.9761   0.0627   1.3823   0.1167   2.8631   0.0123   2.6726   13.042   5.7241   12.555   5.5201 0.4873047 7.952158 
1 1 1  -36   11    8 o   33.001   3.2690   11.892   1.5240   12.537   3.1642   11.293   2.9399   33.831   4.6765   32.172   4.5691 1.658882 6.538002 
1 1 1  -36   11    9 o   18.861   4.3695   4.1731   1.3243   4.6019   3.0290   3.8400   2.3531   19.577   6.5613   18.145   5.7724 1.432148 8.739051 
1 1 1  -36   11   10 o   63.333   2.4814   45.491   1.8943   30.867   4.7616   55.152   3.1457   53.169   4.4778   73.497   2.1400 -20.32747 4.962877 
1 1 1  -36   11   11 o   54.369   3.0112   30.987   1.7267   34.836   6.1594   29.488   2.3992   55.070   5.5923   53.669   2.2352 1.400383 6.022491 
1 1 1  -36   11   12 o   16.009   3.5338   2.7952   0.9614   0.9984   2.6051   3.8461   1.5237   13.502   5.6777   18.516   4.2089 -5.013355 7.067622 
1 1 1  -36   11   13 o   19.281   3.8737   4.3964   1.1109   3.9537   2.3531   4.7923   2.1043   18.292   5.7674   20.269   5.1729 -1.977022 7.747332 
1 1 1  -36   11   14 o   44.576   2.1910   20.828   1.3734   20.054   2.8785   21.535   2.6266   43.652   3.2971   45.500   2.8863 -1.848431 4.381938 
1 1 1  -36   11   15 o   24.502   3.0735   6.6759   1.0258   4.7124   1.9108   8.9518   2.2149   20.175   4.7988   28.829   3.8414 -8.654039 6.146968 
1 1 1  -36   11   16 o   21.237   3.1780   5.4769   1.1172   0.4362   2.4699   9.6399   2.0398   12.388   5.3765   30.086   3.3899 -17.69857 6.355923 
1 1 1  -36   11   17 o   7.9900   2.6340  -1.2695   0.7272  -3.0106   1.9907  -0.2673   1.1459   7.9893   3.8899   7.9906   3.5526 -0.1239300E-02 5.268017 
1 1 1  -36   11   18 f   55.235   1.8830   31.846   1.4650   32.035   2.7955   31.639   3.0781   55.530   2.5171   54.940   2.8013 0.5893326 3.766099 
1 1 1  -36   11   19 o   19.034   3.9764   4.5129   1.1485   5.4774   2.4453   3.6587   2.1658   20.847   5.7022   17.221   5.5438 3.626123 7.952870 
1 1 1  -36   11   20 o   27.433   2.8260   8.3832   1.0672   8.3497   1.8954   8.4265   2.4422   27.753   3.4149   27.113   4.5038 0.6393623 5.652023 
1 1 1  -36   11   21 o   14.417   4.0457   2.0617   1.2215   2.8293   2.7095   1.4316   2.2241   15.726   6.0678   13.109   5.3526 2.616305 8.091299 
1 1 1  -36   11   22 o   15.939   3.3818   3.0804   0.8478   3.6495   1.3701   2.1565   2.2241   17.780   3.9564   14.099   5.4856 3.681169 6.763509 
1 1 1  -36   11   23 o   25.468   3.4406   8.2741   1.1330   5.2961   2.6573   10.488   1.9753   19.772   6.1080   31.165   3.1690 -11.39392 6.881131 
1 1 1  -36   11   24 o   17.624   3.5399   3.7467   1.0732   1.0629   2.0767   6.6171   2.2211   12.073   5.0727   23.174   4.9386 -11.10044 7.079736 
1 1 1  -36   12    1 o   14.484   3.5452   1.7591   1.0083  -0.2918   1.9599   3.9322   2.0767   10.549   4.6733   18.418   5.3323 -7.868793 7.090361 
1 1 1  -36   12    2 o   14.409   4.2654   0.9610   1.5087   2.2180   2.6849  -0.6513   3.4437   15.460   6.0247   13.358   6.0396 2.102466 8.530747 
1 1 1  -36   12    3 o   42.983   2.0798   19.273   1.2531   16.776   2.5405   21.704   2.4730   40.096   3.1681   45.871   2.6956 -5.774540 4.159658 
1 1 1  -36   12    4 o   53.410   1.9482   28.879   1.4156   33.325   3.5051   25.866   2.3747   56.564   3.0984   50.255   2.3626 6.309120 3.896378 
1 1 1  -36   12    5 o   14.545   4.3379   0.8444   1.5841   2.4330   3.0659  -0.8540   3.2778   16.208   6.4056   12.883   5.8514 3.324625 8.675843 
1 1 1  -36   12    6 o   12.169   3.7823  -0.8503   1.3517  -3.2532   2.6972   1.5636   2.7095   9.8041   4.7133   14.534   5.9167 -4.729772 7.564537 
1 1 1  -36   12    7 o   21.009   3.9441   5.1588   1.2206   6.9704   2.5805   3.5328   2.3163   24.488   5.4132   17.529   5.7377 6.959793 7.888217 
1 1 1  -36   12    8 o   28.285   3.5137   8.9708   1.3610   8.8504   2.5252   9.1115   2.9522   28.524   4.4264   28.045   5.4580 0.4785881 7.027333 
1 1 1  -36   12    9 o   18.313   4.7136   3.2023   1.5542   7.4127   4.1318   0.6636   2.4914   23.716   7.6595   12.910   5.4957 10.80564 9.427174 
1 1 1  -36   12   10 o   19.277   4.5513   3.9926   1.1470   5.8337   4.5558   3.3731   1.5329   21.294   7.9569   17.260   4.4211 4.034109 9.102694 
1 1 1  -36   12   11 o   40.270   2.7819   17.677   1.3874   16.361   3.7663   18.444   2.1965   38.277   4.9198   42.264   2.5985 -3.987392 5.563870 
1 1 1  -36   12   12 f   50.736   2.1602   26.193   1.3006   29.058   4.0182   24.822   1.9231   52.094   3.8567   49.378   1.9473 2.715916 4.320390 
1 1 1  -36   12   13 o   28.381   3.1033   8.7526   1.2400   10.002   2.6604   7.6616   2.3224   30.267   4.3948   26.496   4.3827 3.771235 6.206607 
1 1 1  -36   12   14 o   48.595   2.0001   24.540   1.3724   22.530   2.6542   26.693   2.8416   46.520   2.8527   50.669   2.8041 -4.149242 4.000112 
1 1 1  -36   12   15 o   16.719   3.5137   3.2593   0.8886   3.1918   1.6681   3.3362   1.9016   16.586   4.7716   16.852   5.1590 -0.2661915 7.027366 
1 1 1  -36   12   16 o   29.593   2.8684   9.5935   1.1906   9.6215   2.5620   9.5693   2.2241   29.439   4.3515   29.748   3.7383 -0.3093796 5.736737 
1 1 1  -36   12   17 o   42.887   2.0754   19.347   1.2587   19.544   2.5221   19.151   2.5129   43.112   2.9250   42.662   2.9451 0.4502907 4.150850 
1 1 1  -36   12   18 o   19.460   3.9825   4.5578   1.1696   6.7830   2.7249   2.8846   2.0490   23.239   5.8601   15.681   5.3944 7.557417 7.964904 
1 1 1  -36   12   19 o   39.057   2.3661   16.422   1.3042   18.057   2.7187   14.915   2.5068   40.945   3.3200   37.170   3.3720 3.775211 4.732102 
1 1 1  -36   12   20 o   11.328   3.3344   0.7160   0.7960   0.0215   1.2349   1.9753   2.2395   8.7031   3.7898   13.954   5.4873 -5.250681 6.668866 
1 1 1  -36   12   21 f   18.889   3.8235   4.4146   1.2415   1.5514   2.6358   6.9642   2.3470   13.764   5.7451   24.014   5.0467 -10.25033 7.646924 
1 1 1  -36   12   22 o   15.669   3.8607   3.0229   1.0660   3.4468   1.9261   2.4975   2.3869   16.593   5.2153   14.745   5.6940 1.847945 7.721416 
1 1 1  -36   12   23 o   35.360   2.4293   13.711   1.2060   11.661   2.3624   15.848   2.4637   32.469   3.6379   38.251   3.2205 -5.782001 4.858558 
1 1 1  -36   12   24 o   16.556   3.7208   3.3340   0.9755   1.9292   1.6527   5.3576   2.3808   13.062   4.8090   20.050   5.6790 -6.988090 7.441626 
1 1 1  -36   13    1 o   42.187   2.7290   19.528   1.5401   15.127   3.3976   23.178   2.8170   37.173   4.5700   47.201   2.9841 -10.02754 5.458013 
1 1 1  -36   13    2 o   11.476   3.7558  -1.3411   1.3658  -1.5268   2.2979  -1.0691   3.3669   10.111   4.7013   12.842   5.8586 -2.731269 7.511692 
1 1 1  -36   13    3 o   18.712   4.0358   4.0916   1.1940   5.0780   2.3562   3.0781   2.4207   20.765   5.5609   16.659   5.8505 4.105524 8.071634 
1 1 1  -36   13    4 o   47.479   2.5727   23.891   1.7184   23.399   3.6157   24.336   3.2747   46.848   3.8590   48.110   3.4034 -1.261456 5.145376 
1 1 1  -36   13    5 o   31.781   2.5846   10.684   1.1598   10.055   2.2241   11.369   2.4238   30.828   3.6073   32.734   3.7023 -1.905890 5.169149 
1 1 1  -36   13    6 o   25.771   3.9646   7.8029   1.4076   8.8043   2.8416   6.8198   2.7894   27.637   5.3313   23.906   5.8694 3.731064 7.929201 
1 1 1  -36   13    7 o   46.088   2.1496   22.107   1.3970   22.850   2.9491   21.439   2.6542   46.751   3.1541   45.426   2.9215 1.325016 4.299212 
1 1 1  -36   13    8 o   36.304   2.5847   14.104   1.3055   15.372   2.4637   12.675   2.7771   38.293   3.2169   34.315   4.0465 3.978748 5.169420 
1 1 1  -36   13    9 o   16.767   4.5037   2.4517   1.2031   6.2884   4.1779   0.9001   1.6896   21.908   7.6867   11.626   4.6955 10.28235 9.007380 
1 1 1  -36   13   10 o   63.075   2.5882   41.583   1.8469   44.430   5.9781   40.311   2.6726   63.342   4.7189   62.809   2.1276 0.5327950 5.176390 
1 1 1  -36   13   11 o   30.227   3.1288   10.162   1.2159   9.5355   2.9522   10.601   2.0675   28.685   5.3450   31.769   3.2539 -3.083113 6.257559 
1 1 1  -36   13   12 o   24.651   3.6395   6.7983   1.1221   7.5418   3.1642   6.3898   1.7388   24.742   6.3603   24.560   3.5399 0.1819820 7.279004 
1 1 1  -36   13   13 o   33.293   2.7695   11.932   1.3023   11.548   2.6419   12.306   2.5682   32.688   4.0412   33.898   3.7881 -1.210876 5.538998 
1 1 1  -36   13   14 o   24.540   2.6035   6.4072   0.8961   7.7046   1.9661   5.3207   1.6466   26.812   3.6665   22.268   3.6972 4.543209 5.206924 
1 1 1  -36   13   15 o   77.393   1.7849   61.946   1.9448   59.692   3.6526   64.512   4.1595   76.019   2.4024   78.768   2.6403 -2.748970 3.569750 
1 1 1  -36   13   16 o   9.8440   3.1925  -0.9195   0.9936  -0.2458   2.2272  -1.4623   1.7940   11.044   4.9301   8.6445   4.0574 2.398993 6.384992 
1 1 1  -36   13   17 o   23.651   3.1176   6.3812   1.0054   3.7724   1.8586   9.4556   2.1903   17.774   5.0123   29.529   3.7088 -11.75541 6.235213 
1 1 1  -36   13   18 o   37.464   2.2246   14.872   1.1285   15.428   2.7310   14.481   1.9231   37.683   3.6237   37.246   2.5816 0.4366379 4.449244 
1 1 1  -36   13   19 o   41.791   1.7728   18.105   1.0399   21.111   2.2948   15.615   1.9016   44.900   2.5554   38.681   2.4580 6.219070 3.545696 
1 1 1  -36   13   20 o   11.104   3.1664  -0.0481   0.9256  -2.6388   1.9753   2.2364   1.7418   8.1338   3.9366   14.074   4.9607 -5.939878 6.332831 
1 1 1  -36   13   21 o   10.738   3.2356   0.4736   0.8706   0.0430   1.7756   0.8878   1.7080   10.172   4.4846   11.303   4.6653 -1.130468 6.471251 
1 1 1  -36   13   22 o   15.757   3.7624   3.0528   1.0213   2.3255   2.3931   3.5942   1.7818   14.458   5.6766   17.056   4.9396 -2.597428 7.524860 
1 1 1  -36   13   23 o   32.612   2.3773   11.266   1.0615   9.0347   1.7787   14.567   2.6327   28.961   3.0708   36.263   3.6301 -7.301147 4.754682 
1 1 1  -36   13   24 o   13.155   3.6477   1.7952   1.0179   2.4084   1.8493   1.0445   2.2641   14.102   5.0972   12.208   5.2193 1.893488 7.295378 
1 1 1  -36   14    1 o   63.352   2.1586   41.955   1.9300   39.048   3.8646   44.854   3.8554   61.058   3.1647   65.647   2.9364 -4.589024 4.317170 
1 1 1  -36   14    2 o   28.301   3.4241   8.8921   1.3326   7.4404   2.4269   10.660   2.9553   25.555   4.9240   31.046   4.7595 -5.490646 6.848272 
1 1 1  -36   14    3 o   44.853   2.5886   21.536   1.6059   19.649   3.5082   23.129   2.9614   42.685   4.1095   47.022   3.1489 -4.337742 5.177214 
1 1 1  -36   14    4 o   59.866   2.1583   37.513   1.8164   34.594   3.7386   40.271   3.5328   57.423   3.2553   62.309   2.8349 -4.886330 4.316694 
1 1 1  -36   14    5 o   22.838   3.9089   6.1715   1.2270   5.2654   3.1826   6.7400   1.9968   20.624   6.7256   25.052   3.9853 -4.427990 7.817725 
1 1 1  -36   14    6 f   15.500   4.2653   2.0097   1.4262   0.2673   3.0382   3.5512   2.6880   13.431   5.8957   17.569   6.1654 -4.137352 8.530622 
1 1 1  -36   14    7 o   28.411   2.9573   8.8561   1.1424   10.829   2.3593   7.0042   2.2149   31.884   3.6998   24.937   4.6147 6.947483 5.914684 
1 1 1  -36   14    8 f   62.100   2.2511   40.804   1.9402   36.305   4.1503   44.753   3.6434   58.507   3.5468   65.692   2.7731 -7.184933 4.502193 
1 1 1  -36   14    9 f   16.204   4.2876   2.5708   1.1466   2.2764   4.1871   2.6819   1.5790   16.992   7.1741   15.416   4.6975 1.575840 8.575174 
1 1 1  -36   14   10 o   37.284   3.2124   13.867   1.4008   20.069   4.7278   11.256   1.9907   41.728   5.6650   32.840   3.0308 8.888203 6.424775 
1 1 1  -36   14   11 o   14.152   3.7764   1.6890   1.0571   0.1014   3.0136   2.5467   1.6282   13.208   5.8302   15.097   4.8014 -1.888767 7.552762 
1 1 1  -36   14   12 o   43.522   3.3970   21.521   1.5691   19.538   5.1272   22.395   2.2610   40.389   6.3472   46.656   2.4231 -6.266846 6.794004 
1 1 1  -36   14   13 o   18.811   3.9475   4.2569   1.1607   3.2348   2.5436   5.1149   2.1350   16.786   5.9868   20.837   5.1469 -4.050257 7.895018 
1 1 1  -36   14   14 o   23.751   3.1549   6.3796   1.0243   6.7215   1.9169   5.9873   2.1995   24.911   3.8475   22.591   5.0010 2.319992 6.309773 
1 1 1  -36   14   15 o   32.817   2.6880   11.732   1.2298   11.013   2.6419   12.359   2.3009   31.603   4.1799   34.030   3.3807 -2.427450 5.375906 
1 1 1  -36   14   16 o   54.064   1.8629   30.314   1.4005   31.850   3.1734   29.101   2.5068   55.071   2.8812   53.057   2.3623 2.013252 3.725813 
1 1 1  -36   14   17 o   39.442   2.0057   16.385   1.1102   15.759   2.3501   16.945   2.1043   38.581   3.0457   40.304   2.6106 -1.722942 4.011372 
1 1 1  -36   14   18 o   30.911   2.9030   10.660   1.2666   11.394   2.6604   9.9932   2.4177   31.869   4.1738   29.952   4.0359 1.917397 5.805959 
1 1 1  -36   14   19 o   11.194   3.2202   0.8030   0.7537   0.1229   1.2165   1.9108   1.9814   8.8175   3.7993   13.570   5.2005 -4.752827 6.440463 
1 1 1  -36   14   20 o   28.543   3.4860   9.7224   1.3186   8.4971   2.9460   10.715   2.3869   25.907   5.8272   31.178   3.8279 -5.270424 6.972054 
1 1 1  -36   14   21 o   18.434   3.8258   4.3544   1.0898   5.1517   2.0705   3.4683   2.3009   20.372   5.0908   16.497   5.7124 3.875547 7.651617 
1 1 1  -36   14   22 o   23.437   3.6343   6.9403   1.2380   3.9875   2.4637   9.9226   2.4883   17.396   5.9175   29.478   4.2207 -12.08110 7.268519 
1 1 1  -36   14   23 o   9.7332   3.1754  -0.6090   0.9062  -1.1950   1.4377   0.3901   2.4515   7.6583   3.6039   11.808   5.2293 -4.149664 6.350896 
1 1 1  -36   15    1 o   38.990   2.8861   16.648   1.5409   14.248   3.3577   18.684   2.8477   35.901   4.6763   42.079   3.3838 -6.177673 5.772147 
1 1 1  -36   15    2 o   18.478   4.1428   3.9675   1.2243   5.4282   2.7187   2.7709   2.2272   21.090   6.0997   15.867   5.6077 5.222831 8.285667 
1 1 1  -36   15    3 o   15.616   4.3326   2.1863   1.3899   3.6157   3.1488   1.0568   2.4883   17.847   6.6257   13.386   5.5843 4.461177 8.665176 
1 1 1  -36   15    4 o   59.458   2.1885   36.980   1.8359   36.993   3.8185   36.968   3.5359   59.363   3.2162   59.552   2.9687 -0.1895256 4.376904 
1 1 1  -36   15    5 o   16.766   4.4055   3.0494   1.4030   2.6327   2.9460   3.4283   2.6788   16.215   6.3126   17.317   6.1470 -1.101515 8.811002 
1 1 1  -36   15    6 o   37.495   2.9065   15.066   1.5255   17.129   3.4222   13.406   2.7525   39.645   4.3161   35.345   3.8938 4.300068 5.812922 
1 1 1  -36   15    7 o   30.186   3.1139   9.9145   1.3127   9.4095   2.3777   10.537   2.9307   29.545   4.0239   30.827   4.7534 -1.282291 6.227873 
1 1 1  -36   15    8 o   34.339   3.9821   12.724   1.7682   19.427   4.9951   9.0501   2.7371   40.555   6.1584   28.123   5.0499 12.43213 7.964168 
1 1 1  -36   15    9 f   17.318   3.6951   2.8923   1.2035  -2.6880   4.2209   5.1179   1.6835   13.121   6.1746   21.516   4.0605 -8.395085 7.390120 
1 1 1  -36   15   10 o   20.600   4.8541   4.6008   1.2923   7.9626   5.0074   3.4314   1.7418   23.914   8.4127   17.287   4.8450 6.626921 9.708158 
1 1 1  -36   15   11 o   13.096   3.5938   0.7131   1.1223  -2.0429   2.5528   2.8754   2.0029   10.246   4.8159   15.946   5.3355 -5.699927 7.187550 
1 1 1  -36   15   12 o   20.387   4.3850   5.0411   1.3416   3.4806   4.5558   5.6924   1.9016   18.312   7.5925   22.462   4.3895 -4.149588 8.770056 
1 1 1  -36   15   13 o   41.173   2.2152   18.153   1.2380   15.824   2.7924   20.008   2.2241   38.391   3.6368   43.954   2.5301 -5.562840 4.430311 
1 1 1  -36   15   14 o   12.790   3.6363   1.3087   1.0045   1.0660   1.9169   1.5759   2.1105   12.210   4.9746   13.371   5.3051 -1.161093 7.272580 
1 1 1  -36   15   15 o   53.087   1.8172   28.910   1.3250   32.234   3.1703   26.524   2.2764   55.432   2.8596   50.741   2.2431 4.691048 3.634419 
1 1 1  -36   15   16 o   41.991   2.0145   18.546   1.1934   19.805   2.3747   17.274   2.3992   43.509   2.7289   40.473   2.9640 3.035786 4.028903 
1 1 1  -36   15   17 o   8.8522   2.8658  -0.9008   0.8217  -1.7756   1.6251  -0.0061   1.6620   7.8002   3.7277   9.9041   4.3538 -2.103847 5.731602 
1 1 1  -36   15   18 o   16.886   3.7535   3.3845   1.0746   1.5790   2.0429   5.3883   2.2671   13.035   5.2044   20.737   5.4100 -7.702243 7.506950 
1 1 1  -36   15   19 o   13.127   3.3769   1.8400   0.8109   1.8616   1.5268   1.8155   1.7295   13.080   4.6409   13.175   4.9067 -0.9563255E-01 6.753806 
1 1 1  -36   15   20 o   11.357   3.3190  -0.4483   0.7735   3.8154   2.5897  -2.2641   1.1028   17.177   6.0493   5.5377   2.7330 11.63896 6.638000 
1 1 1  -36   15   21 o   14.622   3.2992   2.5293   0.7547   2.5928   1.8432   2.4852   1.2780   14.700   5.1105   14.544   4.1740 0.1563606 6.598497 
1 1 1  -36   15   22 o   35.619   2.3828   14.078   1.1620   10.989   2.4115   16.951   2.2426   31.322   3.8496   39.916   2.8091 -8.593859 4.765556 
1 1 1  -36   15   23 o   13.676   3.9274   1.9472   1.1890   2.3839   2.4330   1.5299   2.3255   14.358   5.6962   12.994   5.4084 1.363339 7.854780 
1 1 1  -36   16    1 o   55.481   2.1234   32.084   1.6579   32.330   3.5205   31.866   3.1334   55.553   3.1686   55.410   2.8275 0.1429634 4.246776 
1 1 1  -36   16    2 o   29.145   3.5222   9.5681   1.4221   10.257   2.9891   8.9426   2.7126   30.321   4.9290   27.968   5.0328 2.353102 7.044410 
1 1 1  -36   16    3 o   40.305   2.7069   17.163   1.5250   20.988   3.4437   14.122   2.7371   44.240   3.8921   36.370   3.7630 7.870609 5.413700 
1 1 1  -36   16    4 o   30.458   3.1397   10.149   1.3521   9.8826   2.6604   10.423   2.7494   30.062   4.4248   30.855   4.4555 -0.7930374 6.279359 
1 1 1  -36   16    5 o   27.112   4.0889   8.7336   1.5200   9.4341   3.1027   8.0609   2.9798   28.281   5.6855   25.944   5.8781 2.337645 8.177777 
1 1 1  -36   16    6 o   30.544   3.6345   10.941   1.4595   7.2745   3.0075   14.398   2.8355   24.422   6.1552   36.665   3.8667 -12.24250 7.269006 
1 1 1  -36   16    7 o   16.606   4.2999   2.9842   1.3065   2.4945   2.3716   3.5850   2.9092   15.496   5.7507   17.716   6.3941 -2.220105 8.599745 
1 1 1  -36   16    8 o   49.471   2.8223   26.216   1.4888   26.407   5.0719   26.137   2.1074   48.334   5.2466   50.607   2.0821 -2.272800 5.644681 
1 1 1  -36   16    9 o   57.890   3.1054   34.924   1.7743   40.427   6.8874   33.015   2.3900   58.923   5.8444   56.857   2.1018 2.065594 6.210880 
1 1 1  -36   16   10 o   25.572   4.2279   7.9834   1.2361   7.1946   4.3715   8.2944   1.7234   22.995   7.8822   28.148   3.0613 -5.153112 8.455797 
1 1 1  -36   16   11 o   12.538   3.9724  -0.2601   1.4569  -0.2181   2.8477  -0.3041   2.9829   12.456   5.5672   12.621   5.6680 -0.1653595 7.944851 
1 1 1  -36   16   12 o   37.555   2.6745   14.330   1.2598   18.920   3.7571   12.015   1.8954   41.177   4.5620   33.933   2.7929 7.244320 5.349049 
1 1 1  -36   16   13 o   25.439   3.4122   7.5382   1.1778   6.3621   2.5313   8.5617   2.2026   22.848   5.5800   28.030   3.9290 -5.182234 6.824461 
1 1 1  -36   16   14 o   44.242   1.9161   20.430   1.1987   20.284   2.3716   20.579   2.4238   44.096   2.6891   44.387   2.7303 -0.2910423 3.832217 
1 1 1  -36   16   15 o   16.346   3.8523   3.1017   1.0994   1.8278   2.2948   4.2731   2.1105   13.961   5.5342   18.730   5.3603 -4.768402 7.704556 
1 1 1  -36   16   16 f   21.739   3.1448   5.3429   0.9523   8.0271   2.1719   3.2471   1.6957   26.946   4.0301   16.533   4.8288 10.41304 6.289659 
1 1 1  -36   16   17 o   28.340   3.0325   9.3893   1.1195   6.3037   2.2733   12.383   2.2057   22.745   5.1207   33.934   3.2500 -11.18880 6.064991 
1 1 1  -36   16   18 o   37.454   2.4917   15.263   1.3110   17.615   2.6849   13.019   2.5620   40.446   3.3191   34.461   3.7173 5.985237 4.983448 
1 1 1  -36   16   19 o   16.688   4.2023   3.4545   1.2484   3.9567   2.6511   3.0075   2.3593   17.547   6.1263   15.830   5.7537 1.717135 8.404602 
1 1 1  -36   16   20 o   25.902   3.0427   7.8030   1.0677   8.8381   2.0613   6.6908   2.2149   28.299   3.6420   23.504   4.8752 4.795671 6.085383 
1 1 1  -36   16   21 o   20.336   3.9542   5.3996   1.1842   4.7462   2.6542   5.9259   2.1381   18.713   6.1420   21.959   4.9818 -3.246183 7.908360 
1 1 1  -36   16   22 o   25.061   3.2316   7.6271   1.0800   9.2866   2.0306   5.7416   2.3071   29.019   3.4987   21.104   5.4344 7.914936 6.463296 
1 1 1  -36   17    1 o   63.114   2.0396   41.521   1.8130   38.873   3.7140   44.046   3.5420   61.005   3.0440   65.222   2.7153 -4.217121 4.079124 
1 1 1  -36   17    2 o   36.214   2.9356   14.043   1.4881   17.185   3.3147   11.483   2.7003   39.847   4.1593   32.582   4.1439 7.265072 5.871226 
1 1 1  -36   17    3 o   36.115   2.7961   13.975   1.4233   14.798   3.0290   13.246   2.6849   37.027   4.0902   35.202   3.8136 1.825180 5.592238 
1 1 1  -36   17    4 o   25.772   4.2217   7.9763   1.5044   8.3313   3.2010   7.6616   2.8385   26.153   6.2052   25.392   5.7259 0.7609043 8.443363 
1 1 1  -36   17    5 o   26.455   4.0281   8.2826   1.4589   8.3835   3.0474   8.1899   2.7986   26.458   5.9097   26.452   5.4751 0.5903244E-02 8.056118 
1 1 1  -36   17    6 o   62.705   2.1911   41.158   1.9400   38.747   3.8891   43.558   3.8707   60.780   3.1994   64.630   2.9945 -3.849640 4.382149 
1 1 1  -36   17    7 o   20.735   4.2200   5.1731   1.3077   4.1441   2.4453   6.3560   2.8109   18.635   5.8799   22.835   6.0549 -4.200094 8.440072 
1 1 1  -36   17    8 o   28.202   4.4110   8.3510   1.3735   14.601   5.0534   6.0180   1.8862   33.152   7.7523   23.252   4.2108 9.900513 8.822063 
1 1 1  -36   17    9 o   24.749   3.9815   8.1800   1.3598   3.1181   4.1810   10.620   2.0152   17.722   7.3045   31.776   3.1710 -14.05445 7.963071 
1 1 1  -36   17   10 o   20.026   4.1636   4.6861   1.3310   1.1059   5.0104   5.9812   1.8125   16.517   7.3836   23.535   3.8505 -7.018097 8.327286 
1 1 1  -36   17   11 o   14.196   3.7477   1.9479   1.0392   0.9308   2.5897   2.6296   1.7357   13.214   5.6134   15.178   4.9668 -1.964087 7.495319 
1 1 1  -36   17   12 o   19.140   3.9763   4.5127   1.1850   3.2164   3.0720   5.3268   1.9292   16.825   6.4674   21.455   4.6278 -4.630215 7.952603 
1 1 1  -36   17   13 o   20.142   3.8573   4.9479   1.1494   3.7110   2.2610   6.2269   2.3378   17.476   5.6682   22.809   5.2331 -5.332470 7.714502 
1 1 1  -36   17   14 o   14.542   3.3995   2.1882   0.8820   0.6789   1.6589   3.9014   1.8831   11.016   4.5753   18.069   5.0291 -7.053396 6.798915 
1 1 1  -36   17   15 o   18.438   3.4254   4.0077   1.0679   1.0138   2.2303   6.7584   2.0490   12.582   5.2703   24.294   4.3770 -11.71145 6.850852 
1 1 1  -36   17   16 o   28.418   2.5212   8.7881   1.0067   7.4158   1.9354   10.276   2.0982   26.003   3.7214   30.833   3.4025 -4.830231 5.042414 
1 1 1  -36   17   17 o   10.696   3.0886  -1.0229   0.7719   3.2348   2.2118  -3.3055   1.1858   16.218   5.6021   5.1733   2.6028 11.04495 6.177271 
1 1 1  -36   17   18 o   13.689   3.7119   1.7911   1.0449   2.8907   2.1289   0.7311   2.0521   15.587   5.4852   11.791   5.0026 3.795409 7.423823 
1 1 1  -36   17   19 o   22.618   3.9162   6.4760   1.2399   7.0379   2.6481   5.9812   2.3316   23.422   5.6992   21.814   5.3727 1.607803 7.832365 
1 1 1  -36   17   20 o   19.766   3.8437   4.9776   1.1095   4.2209   2.1043   5.8214   2.3470   18.185   5.3993   21.346   5.4721 -3.161093 7.687420 
1 1 1  -36   17   21 f   14.285   3.5046   1.8240   0.9910   4.7524   2.2426  -0.4946   1.7756   19.132   5.5419   9.4369   4.2916 9.695312 7.009287 
1 1 1  -36   17   22 o   33.568   2.5842   12.565   1.2223   11.050   2.3224   14.248   2.5805   31.395   3.6987   35.741   3.6099 -4.346361 5.168379 
1 1 1  -36   18    1 o   46.627   2.1611   22.789   1.4236   24.272   2.8877   21.347   2.8078   48.163   2.9978   45.090   3.1135 3.073246 4.322144 
1 1 1  -36   18    2 o   16.654   4.2615   3.0949   1.2922   2.7740   2.9276   3.3485   2.3132   16.328   6.3059   16.981   5.7339 -0.6525230 8.523000 
1 1 1  -36   18    3 o   11.282   3.7332  -1.6748   1.4158  -1.3578   2.3654  -2.1473   3.5267   10.369   4.8015   12.196   5.7178 -1.827265 7.466456 
1 1 1  -36   18    4 o   21.464   4.5256   5.7232   1.4717   6.3406   3.1427   5.1794   2.7679   22.425   6.5814   20.503   6.2138 1.921801 9.051278 
1 1 1  -36   18    5 o   51.203   2.4255   27.891   1.7168   26.560   3.8246   28.975   3.1150   49.722   3.8460   52.684   2.9563 -2.962112 4.850965 
1 1 1  -36   18    6 o   45.924   2.6201   22.760   1.6750   19.083   3.4253   26.278   3.2778   41.939   4.0837   49.909   3.2838 -7.970291 5.240192 
1 1 1  -36   18    7 o   14.343   3.8403   1.9374   0.9159   2.2456   3.1212   1.8094   1.2964   15.725   6.3692   12.961   4.2925 2.764460 7.680624 
1 1 1  -36   18    8 o   22.408   4.4267   5.1599   1.8069   13.372   4.2793  -0.8417   3.1273   32.424   6.8148   12.392   5.6515 20.03208 8.853361 
1 1 1  -36   18    9 o   35.252   3.9415   12.369   1.3463   21.049   5.6617   9.6614   1.7664   40.123   7.3274   30.380   2.9072 9.743208 7.883078 
1 1 1  -36   18   10 o   14.733   4.0009   1.9832   1.0656   0.8755   3.8216   2.4115   1.4776   14.896   6.5715   14.571   4.5655 0.3245163 8.001773 
1 1 1  -36   18   11 o   14.111   4.0797   1.6506   1.1980   2.2979   3.2287   1.2687   1.9046   15.694   6.4353   12.529   5.0162 3.164826 8.159414 
1 1 1  -36   18   12 o   14.321   4.0967   1.7007   1.1410   3.5021   3.3300   0.7619   1.7357   17.306   6.7167   11.336   4.6924 5.970436 8.193451 
1 1 1  -36   18   13 o   30.020   2.2013   9.5138   0.9315   8.4941   1.7603   10.660   1.9784   28.320   3.1078   31.720   3.1185 -3.399532 4.402664 
1 1 1  -36   18   14 o   30.324   2.8332   10.134   1.2147   10.251   2.4668   10.021   2.3931   30.466   4.0484   30.181   3.9646 0.2858028 5.666368 
1 1 1  -36   18   15 o   11.647   3.0664   0.9661   0.7417  -0.3901   1.3732   2.5590   1.6128   8.5155   3.8339   14.779   4.7866 -6.263252 6.132753 
1 1 1  -36   18   16 o   10.597   3.1783   0.1367   0.8592   1.6374   1.8893  -1.1151   1.5759   12.943   5.0517   8.2504   3.8583 4.692350 6.356624 
1 1 1  -36   18   17 o   16.036   4.1075   3.0628   1.1889   3.5144   2.6450   2.6941   2.1596   16.845   6.0951   15.227   5.5078 1.617230 8.215034 
1 1 1  -36   18   18 o   17.308   3.4984   3.6527   0.9555   2.2211   1.9630   5.0104   1.8616   14.104   5.2324   20.513   4.6450 -6.408814 6.996710 
1 1 1  -36   18   19 o   21.830   3.8092   6.0312   1.1665   6.0150   2.4760   6.0457   2.2057   21.541   5.6696   22.118   5.0888 -0.5770836 7.618407 
1 1 1  -36   18   20 o   27.908   2.6575   8.6816   0.9933   5.9812   1.8217   11.919   2.1842   22.700   4.1683   33.116   3.2978 -10.41592 5.315075 
1 1 1  -36   18   21 o   42.448   2.2427   19.468   1.3410   21.848   2.8754   17.388   2.5129   44.831   3.2069   40.064   3.1361 4.767292 4.485462 
1 1 1  -36   19    1 f   58.094   2.0330   34.663   1.6374   41.616   3.8584   29.537   2.8447   62.886   3.0678   53.303   2.6684 9.582863 4.065928 
1 1 1  -36   19    2 o   49.038   2.4050   25.339   1.6380   27.863   3.7693   23.399   2.8969   50.908   3.7021   47.169   3.0707 3.738438 4.809922 
1 1 1  -36   19    3 o   13.452   3.8227   0.7585   1.1558  -1.2595   1.9661   3.6372   2.8047   9.3793   4.3564   17.525   6.2829 -8.145293 7.645452 
1 1 1  -36   19    4 o   33.574   3.0522   12.284   1.4356   14.592   3.2072   10.414   2.5989   36.328   4.4142   30.819   4.2164 5.508865 6.104331 
1 1 1  -36   19    5 o   43.476   2.7274   20.423   1.6743   20.801   3.4744   20.072   3.2317   43.767   3.9692   43.185   3.7418 0.5822639 5.454867 
1 1 1  -36   19    6 o   28.178   3.4915   8.9675   1.3290   7.9841   2.3163   10.291   3.1181   26.916   4.3028   29.440   5.4998 -2.524071 6.983002 
1 1 1  -36   19    7 o   50.781   2.9087   27.415   1.5800   30.201   5.4927   26.290   2.2180   50.964   5.3888   50.597   2.1918 0.3669624 5.817492 
1 1 1  -36   19    8 o   14.014   4.4702   0.0605   1.8209   0.6205   4.2670  -0.3564   3.1764   15.205   6.8049   12.822   5.7987 2.382786 8.940493 
1 1 1  -36   19    9 o   34.904   4.1886   15.548   1.2527   12.641   4.9490   16.533   1.6773   29.653   8.1126   40.154   2.0886 -10.50089 8.377181 
1 1 1  -36   19   10 o   21.937   4.9583   5.3992   1.3326   10.915   5.2070   3.5021   1.7910   26.666   8.5972   17.207   4.9422 9.458538 9.916518 
1 1 1  -36   19   11 o   28.985   4.3731   9.6898   1.3446   12.730   4.9490   8.5555   1.8463   29.610   8.1178   28.359   3.2552 1.251328 8.746152 
1 1 1  -36   19   12 o   12.594   3.9794  -0.2116   1.4824   0.9769   2.7679  -1.5821   3.1918   13.434   5.7579   11.754   5.4944 1.680031 7.958782 
1 1 1  -36   19   13 o   12.542   3.2013   1.1590   0.8158   3.1826   1.8033  -0.5130   1.4899   16.335   5.0286   8.7491   3.9633 7.586229 6.402701 
1 1 1  -36   19   14 o   11.237   3.3654   0.0748   0.9642   2.1105   2.2088  -1.5022   1.7111   14.177   5.4768   8.2977   3.9126 5.879160 6.730827 
1 1 1  -36   19   15 o   20.349   3.4276   5.0288   0.9777   5.6893   1.8647   4.3008   2.0552   22.115   4.3714   18.582   5.2806 3.533115 6.855193 
1 1 1  -36   19   16 o   11.251   3.4431  -0.0349   1.0589  -1.5421   2.0367   1.5974   2.2057   9.1652   4.3062   13.336   5.3738 -4.171316 6.886242 
1 1 1  -36   19   17 o   20.946   4.0104   5.5681   1.2061   5.7477   2.7218   5.4251   2.1658   20.884   6.1235   21.008   5.1804 -0.1243973 8.020838 
1 1 1  -36   19   18 o   22.503   3.4319   6.2293   1.0874   7.9565   2.0951   4.3653   2.2610   26.648   3.9310   18.358   5.6266 8.290569 6.863801 
1 1 1  -36   19   19 o   14.343   3.7832   2.3662   1.0282   2.7587   2.1780   2.0152   1.9476   15.107   5.5247   13.579   5.1699 1.527592 7.566333 
1 1 1  -36   19   20 o   39.180   2.1501   16.538   1.1843   14.202   2.3132   18.988   2.4269   36.197   3.1953   42.164   2.8779 -5.966583 4.300278 
1 1 1  -36   19   21 o   7.3757   3.5812   0.0000   0.0000  ?   ?   -2.2886   1.6650  ?   ?    7.3757   3.5812      ?      ? 
1 1 1  -36   20    1 o   32.862   3.3581   12.159   1.4753   17.185   3.3362   8.1746   2.6450   39.441   4.2294   26.283   5.2172 13.15784 6.716130 
1 1 1  -36   20    2 o   21.161   4.3560   5.5879   1.4031   7.5755   3.0751   3.9199   2.5805   24.438   6.2629   17.884   6.0561 6.554377 8.712070 
1 1 1  -36   20    3 f   45.008   2.2440   21.416   1.4271   20.306   2.7679   22.598   2.9460   43.817   3.1585   46.199   3.1884 -2.382500 4.487954 
1 1 1  -36   20    4 o   14.946   4.3054   1.9846   1.4251   2.2487   3.1027   1.7603   2.6358   15.535   6.3291   14.356   5.8385 1.179281 8.610817 
1 1 1  -36   20    5 o   33.311   3.3640   12.747   1.5102   10.687   3.1334   14.663   2.9153   29.972   5.4266   36.651   3.9772 -6.678442 6.727992 
1 1 1  -36   20    6 o   44.309   2.8835   21.531   1.7286   21.446   4.1165   21.593   2.9798   43.563   4.7247   45.055   3.3069 -1.492134 5.767015 
1 1 1  -36   20    7 o   27.389   3.4335   8.6727   1.1836   8.3589   3.0474   8.8719   1.9354   25.930   5.9920   28.847   3.3545 -2.916733 6.867047 
1 1 1  -36   20    8 o   11.501   3.8642  -2.9158   1.7196  -5.5419   4.2578  -1.1366   2.8846   11.438   5.5918   11.564   5.3349 -0.1264257 7.728484 
1 1 1  -36   20    9 o   19.982   4.5410   4.8191   1.2654   5.5787   4.6049   4.5312   1.7449   20.174   7.8843   19.790   4.5077 0.3838120 9.081940 
1 1 1  -36   20   10 o   12.312   3.8880   0.2606   1.1200  -1.2012   4.2516   0.7834   1.5206   13.730   6.3883   10.894   4.4333 2.836040 7.775930 
1 1 1  -36   20   11 o   13.637   4.3263   0.3452   1.3782   3.3946   4.4636  -1.0168   1.9937   17.657   7.4287   9.6176   4.4362 8.039383 8.652510 
1 1 1  -36   20   12 o   15.212   3.9270   2.1506   1.0925  -0.7188   4.3745   3.1058   1.4561   14.088   6.5260   16.337   4.3699 -2.248963 7.853996 
1 1 1  -36   20   13 o   7.3970   2.4986  -1.6414   0.7321  -1.7848   1.4254  -1.4899   1.5053   7.1279   3.4266   7.6661   3.6373 -0.5382934 4.997126 
1 1 1  -36   20   14 o   14.578   3.7731   2.2156   1.0912   0.6758   2.2057   3.7233   2.1596   11.936   5.1289   17.219   5.5352 -5.282403 7.546114 
1 1 1  -36   20   15 o   18.683   3.6507   4.2735   0.9938   4.3991   2.1197   4.1626   1.8708   18.818   5.3676   18.548   4.9497 0.2705383 7.301448 
1 1 1  -36   20   16 o   25.261   3.4018   7.4287   1.1779   10.503   2.6511   4.9705   2.1197   30.445   4.3540   20.077   5.2281 10.36801 6.803661 
1 1 1  -36   20   17 o   9.3929   2.9128  -0.3470   0.7671   1.0414   1.6865  -1.5053   1.4070   11.497   4.6722   7.2886   3.4797 4.208492 5.825569 
1 1 1  -36   20   18 o   12.313   2.7273   1.0376   0.7140  -1.4623   1.4531   3.4529   1.4039   7.4705   3.5582   17.156   4.1342 -9.686003 5.454561 
1 1 1  -36   20   19 o   7.5754   2.6017  -2.2579   0.8455  -2.2579   1.9292  -2.2579   1.5053   8.1997   3.9527   6.9512   3.3841 1.248552 5.203480 
1 1 1  -36   20   20 o   18.741   4.0001   4.6141   1.1587   6.1440   2.5559   3.3454   2.1197   21.390   5.8204   16.092   5.4888 5.298306 8.000266 
1 1 1  -36   21    1 o   21.964   4.1140   6.1461   1.3384   4.5681   3.1703   7.2991   2.3163   18.868   6.6882   25.061   4.7925 -6.192900 8.228018 
1 1 1  -36   21    2 o   45.278   2.4873   22.007   1.5508   22.097   3.5574   21.937   2.7494   44.944   3.9575   45.611   3.0140 -0.6671295 4.974566 
1 1 1  -36   21    3 o   33.875   3.1319   12.903   1.4686   16.042   2.9983   9.8888   2.8785   38.338   3.9103   29.411   4.8935 8.926937 6.263880 
1 1 1  -36   21    4 o   15.386   4.3258   2.2739   1.4343   1.3240   3.2993   3.0044   2.5375   14.598   6.2727   16.175   5.9584 -1.576366 8.651581 
1 1 1  -36   21    5 o   14.735   4.3647   1.6931   1.5172   1.5544   3.4283   1.8033   2.7218   14.999   6.4179   14.471   5.9171 0.5281591 8.729353 
1 1 1  -36   21    6 o   17.044   4.4367   3.2148   1.2065   3.8799   4.2977   2.9553   1.6773   18.193   7.4366   15.895   4.8411 2.298635 8.873495 
1 1 1  -36   21    7 o   27.203   3.4317   8.2944   1.1815   9.7505   3.1887   7.4373   1.8770   28.129   5.8609   26.277   3.5716 1.852398 6.863376 
1 1 1  -36   21    8 o   20.029   3.9609   4.9053   1.1474   3.4775   3.7847   5.5265   1.6466   17.447   7.0354   22.611   3.6411 -5.163784 7.921796 
1 1 1  -36   21    9 o   16.060   4.5044   2.5924   1.2362   3.3423   4.7493   2.3286   1.6712   17.769   7.5767   14.352   4.8736 3.416579 9.008818 
1 1 1  -36   21   10 o   12.835   4.0615   0.4942   1.2104   0.1382   4.3899   0.6298   1.6712   14.744   6.7165   10.927   4.5687 3.816892 8.123082 
1 1 1  -36   21   11 o   14.081   4.5630  -0.0845   1.8361   2.8201   4.9336  -1.8063   2.9245   17.179   7.5270   10.983   5.1601 6.196656 9.125948 
1 1 1  -36   21   12 o   26.217   3.9841   7.3058   1.1415   12.853   4.2731   5.2838   1.5575   30.403   7.1413   22.032   3.5347 8.370760 7.968176 
1 1 1  -36   21   13 f   10.332   3.1840   0.2054   0.8475  -0.0553   1.4776   0.5560   1.9876   9.2932   4.0949   11.371   4.8768 -2.078063 6.367952 
1 1 1  -36   21   14 o   9.9387   3.0244  -0.2859   0.8246   1.3455   1.7295  -1.7725   1.5759   12.238   4.8192   7.6396   3.6556 4.598186 6.048810 
1 1 1  -36   21   15 o   14.462   3.4909   2.4036   0.8428   2.3839   2.0306   2.4177   1.4408   14.520   5.3320   14.405   4.5071 0.1152239 6.981719 
1 1 1  -36   21   16 o   15.423   4.0005   2.8693   1.1485   2.5897   2.5068   3.1058   2.1197   15.011   5.8272   15.835   5.4828 -0.8238983 8.001070 
1 1 1  -36   21   17 o   17.358   3.5422   3.7452   0.9800   5.1149   1.8862   2.2641   2.0398   20.594   4.6839   14.123   5.3149 6.470793 7.084352 
1 1 1  -36   21   18 o   12.446   3.6591   1.1894   1.0491   1.8739   2.3685   0.6451   1.8831   13.710   5.5502   11.183   4.7699 2.526405 7.318177 
1 1 1  -36   21   19 o   24.983   4.1488   7.7414   1.3995   13.434   3.7571   4.3622   2.2303   31.771   6.1316   18.195   5.5907 13.57617 8.297696 
1 1 1  -36   22    1 o   30.290   3.6864   11.065   1.4798   8.3313   3.1365   13.508   2.8017   25.542   6.1947   35.038   3.9980 -9.495806 7.372849 
1 1 1  -36   22    2 o   41.002   3.0177   18.628   1.7424   20.939   3.7478   16.620   3.2563   43.310   4.3268   38.695   4.2077 4.615131 6.035353 
1 1 1  -36   22    3 o   26.907   3.7277   8.7811   1.3875   5.0657   2.6788   12.773   2.8785   19.913   6.1287   33.901   4.2453 -13.98807 7.455489 
1 1 1  -36   22    4 o   29.771   3.4589   10.299   1.3614   9.7874   3.1365   10.691   2.4054   28.241   5.7527   31.301   3.8423 -3.059790 6.917850 
1 1 1  -36   22    5 o   23.364   4.4050   6.9573   1.4688   7.8920   3.2655   6.1931   2.6696   24.554   6.5334   22.175   5.9102 2.378119 8.810031 
1 1 1  -36   22    6 o   20.112   4.6092   4.4927   1.2641   9.4863   4.2793   2.3992   1.7940   25.661   7.7161   14.564   5.0440 11.09717 9.218447 
1 1 1  -36   22    7 o   10.907   3.5140  -0.6497   1.1776  -1.1827   2.7802  -0.2580   2.0429   11.255   5.2095   10.558   4.7174 0.6966648 7.027966 
1 1 1  -36   22    8 o   25.027   3.9987   7.1741   1.2414   10.519   3.7018   5.4866   1.8678   28.260   6.6523   21.794   4.4391 6.465981 7.997458 
1 1 1  -36   22    9 o   16.066   4.7952   1.4661   1.9307   6.1870   4.5373  -2.0306   3.3608   20.487   7.8643   11.645   5.4888 8.842325 9.590362 
1 1 1  -36   22   10 o   19.226   4.6941   4.1220   1.2154   9.3235   4.5466   2.2241   1.6589   24.472   8.0387   13.979   4.8494 10.49292 9.388103 
1 1 1  -36   22   11 o   16.518   4.6093   2.9571   1.2880   6.1870   4.4329   1.6343   1.8155   20.192   7.7675   12.843   4.9646 7.348862 9.218531 
1 1 1  -36   22   12 o   35.698   3.8591   14.069   1.4117   19.378   5.1947   12.088   1.9384   37.597   7.1658   33.799   2.8675 3.797951 7.718300 
1 1 1  -36   22   13 o   36.225   2.4184   14.476   1.1236   12.641   2.8201   15.692   1.8678   33.594   4.1973   38.855   2.4035 -5.260803 4.836744 
1 1 1  -36   22   14 o   23.724   3.0878   6.5285   1.0006   5.1825   2.0183   7.8520   1.9845   20.702   4.9370   26.746   3.7099 -6.043793 6.175566 
1 1 1  -36   22   15 o   19.102   3.4999   4.4747   0.9684   5.7477   2.0367   3.3208   1.8463   21.818   4.7976   16.387   5.0971 5.430748 6.999809 
1 1 1  -36   22   16 o   30.814   2.5757   10.321   1.1032   12.396   2.5713   8.7613   1.9323   33.301   3.8606   28.326   3.4107 4.974701 5.151469 
1 1 1  -36   22   17 o   19.470   3.1953   4.6028   0.9091   2.9706   1.9016   6.0979   1.7418   15.507   5.1987   23.433   3.7167 -7.925812 6.390644 
1 1 1  -36   22   18 o   22.653   3.8332   6.0117   1.1688   11.330   3.2809   3.0689   1.8155   29.621   5.7431   15.685   5.0785 13.93620 7.666435 
1 1 1  -36   22   19 o   16.536   5.6379   0.0000   0.0000  ?   ?    3.6434   2.2364  ?   ?    16.536   5.6379      ?      ? 
1 1 1  -36   23    1 o   47.413   2.5899   24.473   1.7109   25.273   3.8185   23.823   3.0996   47.729   4.0001   47.097   3.2907 0.6326599 5.179768 
1 1 1  -36   23    2 o   16.885   4.3520   3.1845   1.3906   5.8460   3.1979   1.1366   2.4607   20.715   6.7418   13.056   5.5054 7.658775 8.704096 
1 1 1  -36   23    3 o   15.487   3.9570   2.5694   1.1971   0.8602   2.4269   4.2332   2.3624   12.654   5.4066   18.319   5.7792 -5.665178 7.913918 
1 1 1  -36   23    4 o   18.140   4.3939   4.1108   1.4479   2.3562   3.1058   5.6433   2.7126   15.415   6.3148   20.866   6.1115 -5.450916 8.787899 
1 1 1  -36   23    5 o   51.148   2.6741   27.584   1.5535   31.743   5.0872   25.756   2.2364   52.374   4.8566   49.922   2.2399 2.451847 5.348281 
1 1 1  -36   23    6 f   38.423   3.3737   15.283   1.3280   21.731   5.1886   13.065   1.7848   41.452   6.2586   35.393   2.5214 6.058220 6.747438 
1 1 1  -36   23    7 o   22.577   3.7718   6.7784   1.2268   3.3546   3.4775   8.6446   1.8954   16.828   6.7611   28.327   3.3456 -11.49919 7.543605 
1 1 1  -36   23    8 o   14.055   4.1255   0.8468   1.5126   3.6557   2.9030  -2.2088   3.1580   17.023   6.3535   11.087   5.2642 5.935338 8.250994 
1 1 1  -36   23    9 o   12.601   4.0573  -0.0963   1.4512   1.3947   3.7939  -1.0199   2.3501   14.841   6.5476   10.361   4.7934 4.480082 8.114623 
1 1 1  -36   23   10 o   14.252   3.6936   1.9277   1.0816  -0.2550   2.9491   3.1918   1.7080   12.230   5.5536   16.274   4.8711 -4.043518 7.387125 
1 1 1  -36   23   11 o   20.291   4.0584   5.1683   1.3542   0.5591   5.3023   6.7492   1.8186   15.724   7.2459   24.858   3.6580 -9.134273 8.116882 
1 1 1  -36   23   12 o   12.892   4.1323   0.3970   1.2897   0.0829   4.6909   0.5161   1.7787   14.860   6.8345   10.924   4.6467 3.935767 8.264504 
1 1 1  -36   23   13 o   27.404   3.3575   9.1989   1.1766   6.3959   2.6542   11.431   2.1135   22.221   5.8800   32.586   3.2430 -10.36527 6.714965 
1 1 1  -36   23   14 o   9.9296   3.0629   0.1313   0.8090   0.5161   1.7326  -0.2058   1.5176   10.720   4.5738   9.1396   4.0751 1.579913 6.125856 
1 1 1  -36   23   15 o   15.897   3.7294   2.9671   1.0473   4.8660   2.2333   1.2902   1.9722   19.448   5.4977   12.347   5.0407 7.101042 7.458778 
1 1 1  -36   23   16 o   17.627   3.9177   3.9787   1.0739   4.5404   2.4177   3.5297   1.9323   18.507   5.8473   16.748   5.2155 1.758755 7.835302 
1 1 1  -36   23   17 o   12.573   5.0681   0.0000   0.0000  ?   ?    1.4776   1.9630  ?   ?    12.573   5.0681      ?      ? 
1 1 1  -36   23   18 o   30.790   3.3973   0.0000   0.0000  ?   ?    10.466   2.0920  ?   ?    30.790   3.3973      ?      ? 
1 1 1  -36   24    1 o   10.977   3.5694  -1.0193   1.2993  -2.2610   2.7156   0.1198   2.4914   10.163   4.8477   11.791   5.2405 -1.628398 7.138855 
1 1 1  -36   24    2 f   49.410   2.6874   27.173   1.8096   25.018   4.1073   28.871   3.2348   46.875   4.3810   51.944   3.1138 -5.068474 5.374849 
1 1 1  -36   24    3 o   30.887   3.3807   11.107   1.4759   11.585   3.0290   10.654   2.8785   31.510   4.8063   30.263   4.7557 1.247076 6.761475 
1 1 1  -36   24    4 o   21.840   4.0446   6.0944   1.2631   6.3375   2.5989   5.8644   2.4576   22.215   5.7909   21.464   5.6480 0.7510300 8.089149 
1 1 1  -36   24    5 o   34.167   3.2775   11.698   1.2407   19.412   4.6234   8.8689   1.6957   39.438   5.8616   28.896   2.9342 10.54190 6.554964 
1 1 1  -36   24    6 o   28.052   4.1254   11.116   1.3137   6.7645   4.3776   12.982   1.8770   20.965   7.8066   35.138   2.6709 -14.17257 8.250857 
1 1 1  -36   24    7 o   23.364   4.2648   6.6042   1.2041   8.5033   4.1718   5.8337   1.6927   23.662   7.7002   23.067   3.6690 0.5941219 8.529617 
1 1 1  -36   24    8 o   42.203   3.7672   19.028   1.5186   26.978   6.3406   16.524   1.9968   44.626   7.1041   39.779   2.5099 4.846985 7.534474 
1 1 1  -36   24    9 o   11.244   3.7645  -2.0981   1.5866  -1.8985   2.9245  -2.3347   3.4683   10.891   5.1295   11.598   5.5114 -0.7070189 7.529081 
1 1 1  -36   24   10 o   15.807   3.9844   2.6755   1.2045   0.4946   3.6403   3.7540   1.8002   13.974   6.2690   17.640   4.9196 -3.665350 7.968831 
1 1 1  -36   24   11 o   31.267   3.6964   10.686   1.2825   15.286   4.3684   8.7736   1.8155   33.918   6.6776   28.617   3.1721 5.300316 7.392705 
1 1 1  -36   24   12 o   12.643   3.6124   0.0247   1.2382  -5.0565   3.5604   2.7341   1.8985   10.203   5.0238   15.082   5.1921 -4.878824 7.224703 
1 1 1  -36   24   13 o   20.706   3.2339   5.1537   0.9213   5.6863   1.7633   4.5711   1.9292   22.173   4.1303   19.239   4.9773 2.933538 6.467845 
1 1 1  -36   24   14 o   24.787   3.0574   7.1145   1.0376   5.6003   1.9692   8.8013   2.1934   21.559   4.6975   28.016   3.9146 -6.456987 6.114784 
1 1 1  -36   24   15 o   20.764   3.5105   5.3003   1.0188   6.2638   2.1627   4.4421   1.9261   22.632   4.9157   18.895   5.0131 3.736099 7.021082 
1 1 1  -36   24   16 o   16.853   5.0532   0.0000   0.0000  ?   ?    3.5697   1.8371  ?   ?    16.853   5.0532      ?      ? 
1 1 1  -36   24   17 o   22.611   4.8047   0.0000   0.0000  ?   ?    6.3099   2.1074  ?   ?    22.611   4.8047      ?      ? 
1 1 1  -36   25    1 o   26.140   4.1892   8.6198   1.4770   9.0317   3.4990   8.3190   2.5559   25.872   6.7078   26.408   5.0205 -0.5363121 8.378485 
1 1 1  -36   25    2 o   16.013   4.4268   2.2017   1.5153   6.0518   3.6403  -0.5437   2.5958   20.650   7.1818   11.376   5.1777 9.273077 8.853629 
1 1 1  -36   25    3 o   15.287   4.3866   2.3932   1.4399   2.5743   3.5082   2.2671   2.4422   15.924   6.6363   14.650   5.7384 1.273990 8.773239 
1 1 1  -36   25    4 o   19.928   3.6682   4.9979   1.1084   2.9000   3.0290   6.2085   1.7480   16.013   6.3549   23.842   3.6657 -7.828815 7.336336 
1 1 1  -36   25    5 o   37.316   4.0362   16.599   1.4274   17.581   5.2531   16.232   1.9599   35.166   7.6809   39.465   2.4831 -4.298893 8.072344 
1 1 1  -36   25    6 o   13.503   4.3333  -0.5442   1.8494   1.9661   3.7724  -2.9583   3.6280   15.496   6.6838   11.510   5.5170 3.986314 8.666623 
1 1 1  -36   25    7 o   18.945   4.8175   4.3270   1.3166   6.8782   5.0934   3.4376   1.7756   21.000   8.2700   16.890   4.9438 4.109591 9.635031 
1 1 1  -36   25    8 f   23.236   4.4950   6.9678   1.3125   7.1885   5.0565   6.8905   1.7725   21.281   8.2731   25.192   3.5181 -3.910400 8.990070 
1 1 1  -36   25    9 o   14.500   4.1239   1.4964   1.2667  -2.2088   5.1456   2.7064   1.6804   13.912   6.6449   15.088   4.8858 -1.175277 8.247776 
1 1 1  -36   25   10 o   11.884   3.7343  -0.5998   1.2626  -5.8583   4.6541   1.3578   1.7326   11.592   5.7100   12.175   4.8143 -0.5827274 7.468669 
1 1 1  -36   25   11 f   19.971   4.7330   5.1878   1.3199   6.8291   5.4497   4.6633   1.7418   20.154   8.3270   19.787   4.5016 0.3677349 9.465927 
1 1 1  -36   25   12 o   27.771   2.6525   8.5290   1.0342   10.184   2.2211   7.0871   1.9354   30.348   3.6593   25.195   3.8408 5.153137 5.304911 
1 1 1  -36   25   13 o   6.9044   2.3708  -2.1330   0.7301  -1.9569   1.4316  -2.3163   1.4899   6.9498   3.3614   6.8590   3.3442 0.9076834E-01 4.741571 
1 1 1  -36   25   14 o   24.817   3.9173   7.3607   1.2258   10.540   3.5113   5.6555   1.8831   27.812   6.4352   21.821   4.4689 5.990646 7.834690 
1 1 1  -36   25   15 o   14.919   5.2876   0.0000   0.0000  ?   ?    2.7402   1.9814  ?   ?    14.919   5.2876      ?      ? 
1 1 1  -36   25   16 o   23.732   4.2791   0.0000   0.0000  ?   ?    6.6755   1.9569  ?   ?    23.732   4.2791      ?      ? 
1 1 1  -36   26    1 o   15.689   4.4103   1.9930   1.7039   4.8230   3.0013  -1.7234   3.9414   18.784   6.5222   12.594   5.9384 6.189850 8.820627 
1 1 1  -36   26    2 o   14.221   4.2608   1.6583   1.3991   2.7249   3.5697   0.9708   2.3009   15.970   6.6772   12.472   5.2945 3.498219 8.521537 
1 1 1  -36   26    3 o   16.806   4.4141   3.4806   1.4273   2.6296   3.4345   4.0858   2.4422   15.803   6.5746   17.809   5.8916 -2.006707 8.828207 
1 1 1  -36   26    4 o   18.864   3.3843   4.4307   1.0713   0.8571   2.9460   6.4727   1.6835   13.313   5.8248   24.415   3.4475 -11.10233 6.768628 
1 1 1  -36   26    5 o   13.171   3.3801   1.0076   1.0299  -2.9123   2.9399   3.1212   1.5852   10.190   4.9041   16.153   4.6530 -5.962742 6.760188 
1 1 1  -36   26    6 o   25.572   4.2916   7.1640   1.2598   14.488   4.5312   4.3438   1.7449   32.078   7.2350   19.067   4.6181 13.01104 8.583244 
1 1 1  -36   26    7 o   19.146   4.7881   3.8303   1.2353   11.385   4.9183   1.2964   1.6497   26.359   8.3411   11.933   4.7042 14.42606 9.576191 
1 1 1  -36   26    8 o   27.619   4.5985   10.680   1.4982   9.4710   5.3176   11.154   2.0859   23.117   8.6048   32.120   3.2470 -9.002537 9.197062 
1 1 1  -36   26    9 o   20.701   4.2939   5.5911   1.2125   4.5711   5.3637   5.8890   1.5667   18.145   7.8997   23.256   3.3684 -5.111589 8.587868 
1 1 1  -36   26   10 f   11.158   3.6913  -1.3002   1.2919  -5.8737   4.8783   0.3471   1.7572   11.809   5.8160   10.507   4.5472 1.301660 7.382611 
1 1 1  -36   26   11 o   23.919   4.5992   7.4848   1.2289   9.1392   5.5419   7.0134   1.5790   22.305   8.6631   25.532   3.0922 -3.226942 9.198468 
1 1 1  -36   26   12 o   8.2134   2.6064  -0.2980   0.6296  -0.3011   1.2411  -0.2949   1.2780   8.1491   3.6580   8.2777   3.7139 -0.1286316 5.212831 
1 1 1  -36   26   13 o   23.890   3.8383   0.0000   0.0000  ?   ?    6.3990   1.8340  ?   ?    23.890   3.8383      ?      ? 
1 1 1  -36   26   14 o   14.876   5.1087   0.0000   0.0000  ?   ?    2.7341   1.8371  ?   ?    14.876   5.1087      ?      ? 
1 1 1  -36   27    1 o   17.071   4.2431   3.7795   1.2649   4.6111   2.7648   3.0781   2.3316   18.402   6.2686   15.741   5.7201 2.661056 8.486173 
1 1 1  -36   27    2 o   11.093   3.7106  -1.7061   1.4759  -0.5069   3.4314  -2.6112   2.5897   12.611   5.8180   9.5755   4.6070 3.035331 7.421195 
1 1 1  -36   27    3 o   19.483   4.2786   4.9647   1.2386   4.1103   4.6879   5.2715   1.6835   17.607   7.5183   21.359   4.0866 -3.752108 8.557192 
1 1 1  -36   27    4 o   22.468   4.5898   6.5034   1.3030   8.9549   4.6356   5.5450   1.8125   23.178   8.1002   21.757   4.3187 1.420933 9.179554 
1 1 1  -36   27    5 o   13.557   4.1966   0.4440   1.6311   2.9460   3.2287  -2.1105   3.2963   15.851   6.4567   11.264   5.3624 4.586426 8.393113 
1 1 1  -36   27    6 o   31.451   3.7999   11.997   1.2708   12.451   4.1380   11.796   1.8340   29.535   7.0855   33.367   2.7482 -3.832491 7.599739 
1 1 1  -36   27    7 o   12.227   3.6050   0.7766   1.0714  -1.1428   3.0566   1.8125   1.6497   11.524   5.3831   12.930   4.7967 -1.405771 7.210098 
1 1 1  -36   27    8 o   29.688   4.4625   10.401   1.2614   15.133   5.3268   8.9334   1.6527   30.406   8.4569   28.970   2.8525 1.436148 8.925002 
1 1 1  -36   27    9 o   15.548   3.5359   1.6605   1.2466  -6.5311   4.5926   4.7124   1.7111   11.169   5.5278   19.928   4.4105 -8.758621 7.071748 
1 1 1  -36   27   10 o   18.844   4.3689   0.0000   0.0000  ?   ?    4.2179   1.6159  ?   ?    18.844   4.3689      ?      ? 
1 1 1  -36   27   11 o   21.774   4.1077   0.0000   0.0000  ?   ?    5.5050   1.7234  ?   ?    21.774   4.1077      ?      ? 
1 1 1  -36   27   12 f   8.3377   3.8016   0.0000   0.0000  ?   ?   -0.5437   1.4131  ?   ?    8.3377   3.8016      ?      ? 
1 1 1  -36   27   13 o   5.8049   2.8949   0.0000   0.0000  ?   ?   -3.2287   1.3640  ?   ?    5.8049   2.8949      ?      ? 
1 1 1  -36   28    1 o   24.419   4.5649   8.7200   1.6221   6.2054   5.7016   9.7198   2.2671   19.363   8.2804   29.476   3.8457 -10.11390 9.129862 
1 1 1  -36   28    2 o   26.599   3.8066   8.9390   1.4060   6.2392   2.7771   11.707   2.8477   21.437   6.1533   31.760   4.4832 -10.32310 7.613280 
1 1 1  -36   28    3 o   17.217   4.7876   2.4867   1.8939   8.9088   4.4575  -2.2579   3.2932   23.286   7.9595   11.149   5.3227 12.13751 9.575233 
1 1 1  -36   28    4 o   19.161   4.5298   4.6790   1.2119   5.9351   4.9920   4.2762   1.6005   19.297   7.9710   19.026   4.3060 0.2707710 9.059661 
1 1 1  -36   28    5 o   27.309   4.5538   8.1881   1.1921   15.796   5.4374   6.0518   1.5268   30.982   8.5157   23.636   3.2297 7.345949 9.107581 
1 1 1  -36   28    6 o   9.6411   4.5093   0.0000   0.0000  ?   ?   -1.2104   2.1535  ?   ?    9.6411   4.5093      ?      ? 
1 1 1  -36   28    7 o   15.477   4.9319   0.0000   0.0000  ?   ?    2.9368   1.7172  ?   ?    15.477   4.9319      ?      ? 
1 1 1  -36   28    8 o   37.008   2.6189   0.0000   0.0000  ?   ?    14.460   1.9384  ?   ?    37.008   2.6189      ?      ? 
1 1 1  -36   28    9 o   11.254   4.6564   0.0000   0.0000  ?   ?    0.9155   1.7080  ?   ?    11.254   4.6564      ?      ? 
1 1 1  -36   28   10 o   18.661   5.3459   0.0000   0.0000  ?   ?    4.5005   2.0982  ?   ?    18.661   5.3459      ?      ? 
1 1 1  -36   28   11 o   18.793   4.5932   0.0000   0.0000  ?   ?    4.3254   1.7142  ?   ?    18.793   4.5932      ?      ? 
1 1 1  -36   29    1 o   15.771   4.0737   1.6292   1.6178  -5.2623   4.5220   5.4682   2.5190   11.430   5.6301   20.113   5.8890 -8.682178 8.147325 
1 1 1  -36   29    2 o   12.245   4.7116   0.0000   0.0000  ?   ?    1.5329   1.6312  ?   ?    12.245   4.7116      ?      ? 
1 1 1  -36   29    3 o   7.9986   3.6798   0.0000   0.0000  ?   ?   -0.6851   1.3609  ?   ?    7.9986   3.6798      ?      ? 
1 1 1  -36   29    4 o   44.123   2.4020   0.0000   0.0000  ?   ?    20.410   2.1197  ?   ?    44.123   2.4020      ?      ? 
1 1 1  -36   29    5 o   21.748   4.1967   0.0000   0.0000  ?   ?    5.5419   1.7603  ?   ?    21.748   4.1967      ?      ? 
1 1 1  -36   29    6 o   19.467   4.4709   0.0000   0.0000  ?   ?    4.5588   1.7050  ?   ?    19.467   4.4709      ?      ? 
1 1 1  -36   29    7 o   48.305   2.3817   0.0000   0.0000  ?   ?    24.475   2.3009  ?   ?    48.305   2.3817      ?      ? 
1 1 1  -36   29    8 o   16.633   4.4600   0.0000   0.0000  ?   ?    3.3669   1.5145  ?   ?    16.633   4.4600      ?      ? 
1 1 1  -36   29    9 o   10.578   4.4351   0.0000   0.0000  ?   ?    0.7096   1.5821  ?   ?    10.578   4.4351      ?      ? 
1 1 1  -35    0    1 o   27.715   5.3360   8.7183   2.6481   8.7183   2.6481   8.7183   2.6481   27.715   5.3360   27.715   5.3360 0.000000 0.000000 
1 1 1  -35    0    2 o   22.080   7.1081   6.4604   2.7617   6.4604   2.7617   6.4604   2.7617   22.080   7.1081   22.080   7.1081 0.000000 0.000000 
1 1 1  -35    0    3 f   64.661   2.6872   42.470   3.4621   42.470   3.4621   42.470   3.4621   64.661   2.6872   64.661   2.6872 0.000000 0.000000 
1 1 1  -35    0    4 o   10.025   6.1144   1.1336   2.2641   1.1336   2.2641   1.1336   2.2641   10.025   6.1144   10.025   6.1144 0.000000 0.000000 
1 1 1  -35    0    5 o   27.561   3.6511   8.1316   1.9569   8.1316   1.9569   8.1316   1.9569   27.561   3.6511   27.561   3.6511 0.000000 0.000000 
1 1 1  -35    0    6 o   12.757   6.9130   2.5467   2.4392   2.5467   2.4392   2.5467   2.4392   12.757   6.9130   12.757   6.9130 0.000000 0.000000 
1 1 1  -35    0    7 o   46.655   3.2044   22.407   2.9614   22.407   2.9614   22.407   2.9614   46.655   3.2044   46.655   3.2044 0.000000 0.000000 
1 1 1  -35    0    8 o   13.280   6.9249   2.8017   2.3747   2.8017   2.3747   2.8017   2.3747   13.280   6.9249   13.280   6.9249 0.000000 0.000000 
1 1 1  -35    0    9 o   71.958   2.6978   52.593   3.8707   52.593   3.8707   52.593   3.8707   71.958   2.6978   71.958   2.6978 0.000000 0.000000 
1 1 1  -35    0   10 f   20.257   7.5541   5.8460   2.8385   5.8460   2.8385   5.8460   2.8385   20.257   7.5541   20.257   7.5541 0.000000 0.000000 
1 1 1  -35    0   11 o   13.450   7.2543   2.8938   2.6757   2.8938   2.6757   2.8938   2.6757   13.450   7.2543   13.450   7.2543 0.000000 0.000000 
1 1 1  -35    0   12 o   88.978   2.3011   80.050   4.0888   80.050   4.0888   80.050   4.0888   88.978   2.3011   88.978   2.3011 0.000000 0.000000 
1 1 1  -35    0   13 o   53.096   2.7112   28.778   2.8631   28.778   2.8631   28.778   2.8631   53.096   2.7112   53.096   2.7112 0.000000 0.000000 
1 1 1  -35    0   14 o   41.369   2.7729   17.587   2.2733   17.587   2.2733   17.587   2.2733   41.369   2.7729   41.369   2.7729 0.000000 0.000000 
1 1 1  -35    0   15 o   53.406   2.5287   29.076   2.6880   29.076   2.6880   29.076   2.6880   53.406   2.5287   53.406   2.5287 0.000000 0.000000 
1 1 1  -35    0   16 o   18.848   6.9808   5.0780   2.4330   5.0780   2.4330   5.0780   2.4330   18.848   6.9808   18.848   6.9808 0.000000 0.000000 
1 1 1  -35    0   17 o   32.669   3.4885   11.311   2.2333   11.311   2.2333   11.311   2.2333   32.669   3.4885   32.669   3.4885 0.000000 0.000000 
1 1 1  -35    0   18 o   11.138   7.1692   1.0015   3.5482   1.0015   3.5482   1.0015   3.5482   11.138   7.1692   11.138   7.1692 0.000000 0.000000 
1 1 1  -35    0   19 o   11.762   6.6841   2.1780   2.4084   2.1780   2.4084   2.1780   2.4084   11.762   6.6841   11.762   6.6841 0.000000 0.000000 
1 1 1  -35    0   20 o   10.577   5.8474   1.7603   1.7787   1.7603   1.7787   1.7603   1.7787   10.577   5.8474   10.577   5.8474 0.000000 0.000000 
1 1 1  -35    0   21 o   27.525   3.7300   8.0517   2.0244   8.0517   2.0244   8.0517   2.0244   27.525   3.7300   27.525   3.7300 0.000000 0.000000 
1 1 1  -35    0   22 o   39.382   3.2691   16.312   2.5405   16.312   2.5405   16.312   2.5405   39.382   3.2691   39.382   3.2691 0.000000 0.000000 
1 1 1  -35    0   23 o   8.1705   5.2195   0.5038   1.8401   0.5038   1.8401   0.5038   1.8401   8.1705   5.2195   8.1705   5.2195 0.000000 0.000000 
1 1 1  -35    0   24 o   10.226   5.8063   1.6865   1.8155   1.6865   1.8155   1.6865   1.8155   10.226   5.8063   10.226   5.8063 0.000000 0.000000 
1 1 1  -35    0   25 o   9.0904   5.3572   1.2042   1.6282   1.2042   1.6282   1.2042   1.6282   9.0904   5.3572   9.0904   5.3572 0.000000 0.000000 
1 1 1  -35    0   26 o   43.568   3.4407   20.198   2.9614   20.198   2.9614   20.198   2.9614   43.568   3.4407   43.568   3.4407 0.000000 0.000000 
1 1 1  -35    0   27 o   51.263   2.5361   27.153   2.5866   27.153   2.5866   27.153   2.5866   51.263   2.5361   51.263   2.5361 0.000000 0.000000 
1 1 1  -35    1    1 o   34.645   2.5960   12.521   1.2488   12.180   2.7709   12.801   2.2733   34.060   4.0677   35.229   3.2264 -1.169041 5.191925 
1 1 1  -35    1    2 o   58.809   1.9887   35.359   1.6522   33.491   3.1918   37.365   3.4253   57.211   2.7895   60.407   2.8352 -3.195583 3.977377 
1 1 1  -35    1    3 o   24.210   3.8090   6.5334   1.3144   8.6262   2.6757   4.5128   2.5835   28.453   4.7020   19.967   5.9937 8.485723 7.617957 
1 1 1  -35    1    4 o   37.744   2.4716   14.752   1.3157   13.148   2.5467   16.466   2.7218   35.592   3.5776   39.897   3.4110 -4.304562 4.943115 
1 1 1  -35    1    5 o   59.078   2.0123   35.962   1.6650   31.915   3.4345   39.770   3.2317   55.712   3.0824   62.445   2.5877 -6.733112 4.024572 
1 1 1  -35    1    6 o   31.528   3.0482   11.022   1.2285   7.9196   2.7034   13.606   2.2518   26.689   5.2517   36.366   3.0960 -9.677492 6.096327 
1 1 1  -35    1    7 o   42.450   2.2372   18.845   1.3014   16.306   2.8662   20.957   2.3839   39.597   3.6191   45.303   2.6310 -5.705666 4.474422 
1 1 1  -35    1    8 o   24.245   3.6315   6.5455   1.2090   5.1333   2.2917   8.1224   2.5590   21.320   5.3729   27.171   4.8870 -5.850388 7.262965 
1 1 1  -35    1    9 o   48.865   2.2681   24.712   1.5604   21.839   3.0904   27.642   3.1519   45.912   3.3656   51.818   3.0413 -5.906559 4.536151 
1 1 1  -35    1   10 o   62.757   1.9646   40.358   1.7426   38.296   3.4130   42.510   3.5604   61.111   2.7924   64.402   2.7642 -3.291225 3.929213 
1 1 1  -35    1   11 o   16.479   4.0421   2.8479   1.1542   2.3839   2.2241   3.3485   2.3992   15.479   5.5904   17.478   5.8395 -1.998943 8.084103 
1 1 1  -35    1   12 o   29.885   2.1220   9.2291   0.8909   9.5601   1.6957   8.8627   1.8770   30.515   2.7785   29.255   3.2080 1.260229 4.243968 
1 1 1  -35    1   13 o   51.178   1.4697   26.467   1.0567   31.414   2.2764   22.180   1.9722   55.632   2.0459   46.724   2.1105 8.908653 2.939384 
1 1 1  -35    1   14 o   18.360   3.3641   3.7940   0.9062   5.0012   1.8217   2.5989   1.8033   21.251   4.4315   15.470   5.0626 5.781037 6.728138 
1 1 1  -35    1   15 o   19.038   3.0100   4.0550   0.8103   2.8723   1.7388   5.0872   1.5176   16.042   4.9378   22.034   3.4436 -5.992725 6.019964 
1 1 1  -35    1   16 o   28.440   2.2976   8.5569   0.9054   10.018   1.7572   7.0042   1.8678   31.127   2.8226   25.754   3.6262 5.373251 4.595288 
1 1 1  -35    1   17 o   11.351   2.9959   0.2768   0.7844  -1.8493   1.5084   2.5805   1.6343   7.4753   3.5769   15.227   4.8072 -7.751387 5.991896 
1 1 1  -35    1   18 o   18.970   3.2775   4.1238   0.8847   5.1272   1.7756   3.1273   1.7633   21.413   4.2975   16.527   4.9498 4.886459 6.555082 
1 1 1  -35    1   19 o   25.947   2.9435   7.4820   0.9321   6.9059   2.4730   7.8305   1.4961   24.389   5.2211   27.506   2.7196 -3.116161 5.886943 
1 1 1  -35    1   20 o   10.837   3.3147  -0.0189   0.8617   1.5268   2.3224  -0.9308   1.3701   13.754   5.5256   7.9209   3.6627 5.832749 6.629313 
1 1 1  -35    1   21 o   11.672   3.5285   0.4976   1.0311   0.3226   1.9630   0.6912   2.1719   11.199   4.8257   12.145   5.1492 -0.9464827 7.057062 
1 1 1  -35    1   22 o   20.885   3.5241   5.0115   0.9869   4.1134   1.6343   6.3805   2.4914   18.889   4.4033   22.880   5.5035 -3.991655 7.048162 
1 1 1  -35    1   23 f   32.371   2.6571   11.520   1.1924   8.9119   2.3470   14.214   2.4238   28.322   4.1434   36.420   3.3276 -8.098326 5.314204 
1 1 1  -35    1   24 o   26.308   3.3324   8.1926   1.1425   7.4772   2.7156   8.7122   1.9722   24.310   5.6818   28.305   3.4839 -3.994480 6.664872 
1 1 1  -35    1   25 o   22.282   3.7685   5.9664   1.1172   5.2132   1.8309   7.1455   2.8662   21.107   4.4736   23.457   6.0658 -2.350897 7.537079 
1 1 1  -35    1   26 o   56.207   2.1140   33.815   1.6802   34.323   3.3946   33.316   3.3270   56.616   2.9979   55.799   2.9812 0.8167229 4.227899 
1 1 1  -35    1   27 o   47.904   2.0015   24.618   1.3235   22.773   2.9245   26.143   2.4177   45.857   3.1888   49.951   2.4200 -4.093750 4.003097 
1 1 1  -35    2    1 o   45.476   2.2566   21.272   1.4482   23.209   3.0413   19.510   2.7648   47.442   3.2053   43.509   3.1772 3.932819 4.513152 
1 1 1  -35    2    2 o   35.867   2.3589   13.338   1.1896   11.753   2.3808   14.921   2.3777   33.658   3.5367   38.075   3.1224 -4.416813 4.717832 
1 1 1  -35    2    3 o   33.117   2.3778   11.347   1.1120   11.910   2.2088   10.777   2.2395   33.981   3.2500   32.254   3.4716 1.726795 4.755514 
1 1 1  -35    2    4 o   42.204   2.2451   18.375   1.3345   17.679   2.7709   19.022   2.5743   41.362   3.3496   43.045   2.9903 -1.683052 4.490160 
1 1 1  -35    2    5 o   45.111   2.1529   20.957   1.3686   19.722   2.8017   22.137   2.6757   43.745   3.2023   46.478   2.8785 -2.733379 4.305850 
1 1 1  -35    2    6 o   59.823   1.7788   36.049   1.4892   30.404   2.6819   43.097   3.3485   54.645   2.4539   65.001   2.5757 -10.35569 3.557512 
1 1 1  -35    2    7 o   31.781   2.8891   10.622   1.2922   10.724   2.4576   10.509   2.7249   32.034   3.8360   31.528   4.3213 0.5052738 5.778236 
1 1 1  -35    2    8 o   21.914   3.8568   5.3226   1.1681   6.6662   2.7617   4.3377   2.0244   24.153   5.7848   19.676   5.1026 4.476492 7.713636 
1 1 1  -35    2    9 o   49.755   2.3731   25.694   1.6612   26.607   3.1857   24.699   3.4714   50.790   3.1361   48.720   3.5626 2.069740 4.746264 
1 1 1  -35    2   10 o   27.196   3.6246   8.1458   1.3645   9.1822   2.8047   7.1639   2.6573   29.221   4.7992   25.171   5.4330 4.049688 7.249145 
1 1 1  -35    2   11 o   28.410   3.5906   8.8999   1.4052   10.082   2.8508   7.7506   2.7709   30.658   4.6493   26.161   5.4730 4.497841 7.181227 
1 1 1  -35    2   12 o   84.940   1.7778   73.405   2.1225   68.671   3.9260   78.975   4.6203   82.059   2.3922   87.821   2.6305 -5.762604 3.555582 
1 1 1  -35    2   13 o   31.590   2.4905   10.450   1.1065   9.1054   2.1873   11.827   2.2395   29.453   3.7132   33.728   3.3200 -4.275030 4.980963 
1 1 1  -35    2   14 o   39.648   2.0766   16.198   1.1438   21.117   2.4760   11.975   2.1258   45.316   2.7320   33.979   3.1281 11.33660 4.153166 
1 1 1  -35    2   15 o   59.112   1.5914   35.215   1.2887   38.799   3.0996   32.665   2.2057   61.503   2.5199   56.720   1.9444 4.782913 3.182839 
1 1 1  -35    2   16 o   32.941   2.4193   11.107   1.0918   13.606   2.6849   9.3942   1.8401   35.827   3.7471   30.054   3.0614 5.773056 4.838635 
1 1 1  -35    2   17 o   27.971   2.8495   8.6459   1.0314   7.3943   2.3931   9.5938   1.8125   25.567   4.8557   30.375   2.9835 -4.808750 5.698995 
1 1 1  -35    2   18 o   20.164   3.3414   4.7497   1.0271   2.1596   2.2088   7.0011   1.9200   14.719   5.5324   25.609   3.7486 -10.89045 6.682756 
1 1 1  -35    2   19 o   12.622   3.6517   0.9911   1.0362   1.3916   1.8186   0.4608   2.4084   12.778   4.9627   12.466   5.3581 0.3115063 7.303313 
1 1 1  -35    2   20 o   26.142   3.0881   7.5480   1.0954   7.3021   1.9722   7.8551   2.4637   26.093   3.7792   26.192   4.8851 -0.9889984E-01 6.176297 
1 1 1  -35    2   21 o   14.276   3.7856   2.0751   1.0422   1.6466   2.2794   2.4361   1.9200   13.745   5.4941   14.808   5.2093 -1.062551 7.571124 
1 1 1  -35    2   22 o   70.295   1.8306   51.651   1.7864   48.918   3.9260   53.932   3.2778   68.262   2.8757   72.328   2.2659 -4.066154 3.661143 
1 1 1  -35    2   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -35    2   24 o   17.101   3.2123   3.1774   1.0151   6.5372   1.9999  -0.2857   2.0613   23.742   4.3759   10.460   4.7040 13.28144 6.424665 
1 1 1  -35    2   25 o   24.072   3.5891   7.0501   1.1912   8.1070   2.2057   5.8091   2.5897   26.931   4.0951   21.213   5.8955 5.718019 7.178211 
1 1 1  -35    2   26 o   22.886   3.1740   6.1834   0.9897   7.0472   2.0859   5.4036   1.8831   24.497   4.4190   21.276   4.5575 3.220991 6.348095 
1 1 1  -35    2   27 o   13.807   3.8924   1.8976   1.1734   2.8324   2.3224   0.9431   2.3716   15.225   5.6827   12.390   5.3207 2.835187 7.784816 
1 1 1  -35    3    1 o   11.104   3.5106  -0.3935   1.0283  -0.1536   1.6067  -0.8202   2.8570   9.8829   4.3130   12.324   5.5404 -2.441323 7.021237 
1 1 1  -35    3    2 o   31.624   2.6281   10.411   1.1321   14.951   2.5068   6.6724   2.0644   38.049   3.2941   25.200   4.0959 12.84820 5.256252 
1 1 1  -35    3    3 o   14.532   3.7421   1.9930   0.9868   2.0920   2.2211   1.9139   1.7756   15.012   5.5664   14.051   5.0029 0.9609318 7.484274 
1 1 1  -35    3    4 o   23.909   3.1307   6.1799   1.0113   5.8552   2.2641   6.4420   1.8278   22.935   5.0710   24.883   3.6729 -1.947483 6.261364 
1 1 1  -35    3    5 o   54.541   2.0013   30.572   1.5308   25.507   3.0013   35.844   3.1242   49.828   3.0117   59.253   2.6363 -9.424721 4.002566 
1 1 1  -35    3    6 o   53.222   2.2152   29.165   1.6669   30.010   3.3853   28.345   3.2840   53.980   3.1357   52.464   3.1297 1.515907 4.430322 
1 1 1  -35    3    7 o   48.311   2.2118   24.040   1.5093   24.195   3.1119   23.894   2.9307   48.423   3.2133   48.199   3.0402 0.2240906 4.423596 
1 1 1  -35    3    8 o   15.961   4.0328   2.4807   1.1595   1.5852   2.1350   3.5451   2.5375   13.934   5.3843   17.989   6.0054 -4.054263 8.065697 
1 1 1  -35    3    9 o   36.068   2.8546   13.640   1.4512   12.377   2.7310   15.071   3.0966   34.319   3.9789   37.816   4.0942 -3.497547 5.709137 
1 1 1  -35    3   10 o   37.199   2.6424   14.567   1.3615   15.428   2.5006   13.538   2.9891   38.617   3.2377   35.781   4.1768 2.835987 5.284736 
1 1 1  -35    3   11 o   25.483   3.7601   7.5700   1.3386   10.451   2.5283   4.3284   2.8447   31.482   4.0154   19.484   6.3585 11.99792 7.520299 
1 1 1  -35    3   12 o   26.758   3.6431   7.6073   1.1985   9.3174   3.4806   6.7092   1.8278   28.182   6.3304   25.334   3.6075 2.847933 7.286106 
1 1 1  -35    3   13 o   37.782   2.2988   14.826   1.2261   14.715   2.5313   14.930   2.3777   37.595   3.3666   37.970   3.1311 -0.3750725 4.597546 
1 1 1  -35    3   14 o   29.011   2.4037   8.8900   0.9318   9.3880   1.6005   8.1961   2.2303   30.237   2.6466   27.785   4.0134 2.452017 4.807467 
1 1 1  -35    3   15 o   12.730   3.1130   1.2495   0.8022   2.7617   1.4531  -0.6144   1.7910   15.746   4.4291   9.7140   4.3757 6.032040 6.226058 
1 1 1  -35    3   16 o   16.146   3.6586   2.9053   0.9604   3.3792   1.7756   2.3470   2.0920   17.232   4.9120   15.061   5.4236 2.170732 7.317277 
1 1 1  -35    3   17 o   50.527   1.8344   26.472   1.2971   30.573   2.5835   22.336   2.6051   54.608   2.3655   46.446   2.8044 8.162571 3.668849 
1 1 1  -35    3   18 o   17.369   3.8586   3.5110   1.0558   3.6157   2.0306   3.3976   2.1995   17.612   5.3192   17.126   5.5912 0.4857845 7.717232 
1 1 1  -35    3   19 o   39.768   2.1575   16.525   1.2096   16.874   2.3347   16.149   2.5098   40.287   2.8976   39.249   3.1973 1.037579 4.314959 
1 1 1  -35    3   20 o   14.124   3.9033   1.8208   1.1311   1.6128   2.2364   2.0337   2.2886   13.746   5.4588   14.503   5.5807 -0.7574511 7.806557 
1 1 1  -35    3   21 o   12.374   3.1184   0.7258   0.8752   3.1089   1.6589  -1.9354   1.8524   16.338   4.7773   8.4090   4.0093 7.929451 6.236790 
1 1 1  -35    3   22 o   9.1945   2.9255  -0.4564   0.7851  -0.8448   1.4193   0.0246   1.7572   8.1325   3.7481   10.256   4.4930 -2.123902 5.851044 
1 1 1  -35    3   23 o   21.101   3.7026   5.4583   1.0948   4.9582   2.4852   5.8522   1.9569   19.748   5.8686   22.454   4.5163 -2.706156 7.405262 
1 1 1  -35    3   24 f   10.388   3.0805  -0.5987   0.9150   1.8647   1.7357  -3.3454   1.9354   13.231   4.9178   7.5442   3.7112 5.686948 6.160987 
1 1 1  -35    3   25 o   28.070   2.9856   8.6680   1.1589   6.8659   1.9937   11.170   2.7679   24.820   4.0164   31.321   4.4186 -6.500761 5.971169 
1 1 1  -35    3   26 o   12.308   3.5405   1.2719   0.8548   2.2118   2.5098   0.7864   1.2964   14.378   5.7576   10.238   4.1220 4.140450 7.081015 
1 1 1  -35    3   27 o   14.641   3.0848   2.2457   0.8570   4.5066   1.6435  -0.2181   1.7910   19.490   4.3301   9.7918   4.3948 9.698229 6.169583 
1 1 1  -35    4    1 o   55.226   2.1268   31.457   1.6503   27.132   3.2717   35.859   3.3300   51.289   3.1895   59.164   2.8143 -7.874695 4.253560 
1 1 1  -35    4    2 o   37.400   2.5933   14.560   1.3714   14.211   2.7064   14.918   2.7802   36.949   3.6624   37.852   3.6724 -0.9033127 5.186527 
1 1 1  -35    4    3 o   10.285   3.1694  -0.2301   0.8709  -0.8294   1.6435   0.4454   1.8524   9.0971   4.1349   11.473   4.8044 -2.376359 6.338752 
1 1 1  -35    4    4 o   23.009   3.4169   5.6089   1.0944   8.5924   2.5897   3.4253   1.8954   28.433   4.5541   17.585   5.0953 10.84728 6.833829 
1 1 1  -35    4    5 o   16.028   3.9374   1.9519   1.2828  -0.9523   2.6204   4.7370   2.5129   11.654   5.2689   20.402   5.8524 -8.747883 7.874722 
1 1 1  -35    4    6 o   29.004   3.4186   9.0906   1.3691   10.233   2.8969   8.0671   2.5958   30.964   4.6778   27.043   4.9867 3.921640 6.837298 
1 1 1  -35    4    7 o   25.908   3.7503   7.5341   1.3427   5.9136   2.7955   9.0317   2.5835   22.641   6.0543   29.174   4.4278 -6.532864 7.500620 
1 1 1  -35    4    8 o   18.830   3.9979   3.9895   1.1643   4.5681   2.1627   3.3147   2.5221   20.124   5.2997   17.536   5.9872 2.587259 7.995856 
1 1 1  -35    4    9 o   41.466   2.4190   17.812   1.4158   16.285   2.7126   19.480   2.9614   39.609   3.4242   43.323   3.4178 -3.714474 4.838048 
1 1 1  -35    4   10 o   30.256   3.3237   9.9286   1.3823   8.4603   2.6726   11.502   2.8631   27.615   5.0249   32.896   4.3517 -5.281664 6.647339 
1 1 1  -35    4   11 o   28.806   3.4204   8.9304   1.3436   11.581   3.0536   6.8475   2.3992   32.845   4.6485   24.767   5.0188 8.078001 6.840820 
1 1 1  -35    4   12 o   17.013   4.4305   2.8162   1.2500   3.9537   3.7417   2.2456   1.8770   19.238   7.2066   14.789   5.1556 4.449005 8.860908 
1 1 1  -35    4   13 o   10.686   3.0445   0.6225   0.7142   1.0906   1.4991   0.1966   1.3640   11.724   4.5156   9.6471   4.0849 2.076811 6.089084 
1 1 1  -35    4   14 o   36.554   1.8533   13.728   0.9565   13.329   1.9538   14.110   1.8739   36.000   2.7136   37.108   2.5250 -1.107800 3.706646 
1 1 1  -35    4   15 o   30.991   2.4145   10.070   1.0326   10.027   2.3531   10.104   1.8401   30.750   3.8263   31.232   2.9459 -0.4820347 4.828928 
1 1 1  -35    4   16 o   44.124   2.0650   20.226   1.2823   17.692   2.5283   22.834   2.6020   41.233   3.0658   47.014   2.7672 -5.781124 4.129968 
1 1 1  -35    4   17 o   11.249   3.3729   0.2759   0.9523   1.0813   1.9169  -0.5192   1.8924   12.433   5.0096   10.066   4.5176 2.367037 6.745707 
1 1 1  -35    4   18 o   17.132   3.8426   3.3492   1.0977   2.0982   2.3132   4.4790   2.0890   14.716   5.6250   19.547   5.2366 -4.830764 7.685217 
1 1 1  -35    4   19 o   13.669   3.7681   1.5277   1.0568   0.6851   1.9415   2.5344   2.3194   11.817   4.9315   15.520   5.6986 -3.703425 7.536146 
1 1 1  -35    4   20 o   10.794   3.2393  -0.7503   0.8565  -2.6327   1.3548   2.4852   2.3286   6.2665   3.0867   15.322   5.6960 -9.055912 6.478566 
1 1 1  -35    4   21 o   39.626   2.0347   16.470   1.1267   16.254   2.4545   16.653   2.0828   39.220   3.1292   40.032   2.6014 -0.8118706 4.069304 
1 1 1  -35    4   22 o   51.195   1.7660   27.302   1.2550   26.195   2.7740   28.216   2.2917   50.026   2.7726   52.363   2.1883 -2.336571 3.532093 
1 1 1  -35    4   23 o   44.591   2.1556   21.111   1.3568   20.957   2.6173   21.277   2.8170   44.513   2.9400   44.669   3.1532 -0.1552582 4.311181 
1 1 1  -35    4   24 o   19.677   4.1383   5.0194   1.2783   3.7970   2.6604   6.1501   2.4607   17.252   6.1256   22.102   5.5659 -4.850266 8.276607 
1 1 1  -35    4   25 o   18.296   3.6484   4.0830   1.0062   2.8047   1.8678   5.5757   2.1811   15.299   5.1523   21.293   5.1669 -5.994038 7.296789 
1 1 1  -35    4   26 o   16.974   3.2574   3.5155   0.8190   1.8647   2.6481   4.2547   1.1858   14.007   5.7968   19.942   2.9731 -5.935046 6.514801 
1 1 1  -35    4   27 o   15.140   4.0706   2.6575   1.2617   1.4039   2.6726   3.7786   2.3900   13.343   5.6865   16.937   5.8260 -3.593937 8.141139 
1 1 1  -35    5    1 o   14.644   3.8622   1.4148   1.1909  -0.7188   2.3470   3.6127   2.4177   11.210   5.0312   18.078   5.8611 -6.867379 7.724339 
1 1 1  -35    5    2 o   28.532   3.1672   8.8023   1.2199   9.3419   2.2487   8.1623   2.6665   29.918   3.7581   27.147   5.0990 2.771204 6.334302 
1 1 1  -35    5    3 o   29.690   3.1522   9.6082   1.2228   8.4849   2.8293   10.463   2.1535   27.590   5.3172   31.791   3.3869 -4.201416 6.304306 
1 1 1  -35    5    4 o   46.052   2.1972   21.908   1.4078   21.092   3.0935   22.588   2.5835   45.119   3.4282   46.985   2.7493 -1.865761 4.394447 
1 1 1  -35    5    5 o   27.575   2.8516   7.9888   1.1113   8.2452   2.2088   7.7291   2.2364   28.052   3.9370   27.099   4.1264 0.9529915 5.703267 
1 1 1  -35    5    6 o   42.029   2.5169   18.371   1.4835   21.952   3.0966   15.077   2.8477   46.050   3.3622   38.008   3.7462 8.042049 5.033745 
1 1 1  -35    5    7 o   14.851   3.9461   0.9376   1.3574   3.8123   2.4299  -2.7003   3.0751   18.471   5.8648   11.232   5.2813 7.239063 7.892234 
1 1 1  -35    5    8 o   12.863   3.9623  -0.4308   1.4191   1.2780   2.7095  -2.3101   2.9798   14.435   5.9032   11.292   5.2871 3.142992 7.924697 
1 1 1  -35    5    9 o   15.649   4.1480   2.2881   1.2404   2.0613   2.7126   2.4791   2.2856   15.555   6.0569   15.743   5.6689 -0.1876326 8.295947 
1 1 1  -35    5   10 o   19.057   4.0166   4.1148   1.1846   4.9244   2.2979   3.2532   2.4453   20.793   5.4568   17.321   5.8953 3.471769 8.033138 
1 1 1  -35    5   11 o   13.131   3.6019   0.6597   1.0849  -2.4883   3.0413   2.4054   1.6865   11.260   5.2844   15.002   4.8960 -3.742367 7.203841 
1 1 1  -35    5   12 o   53.243   2.5547   31.167   1.6413   24.444   4.3837   35.190   2.6235   47.683   4.5968   58.803   2.2307 -11.12058 5.109468 
1 1 1  -35    5   13 o   21.231   3.4782   5.1283   1.0398   3.7171   2.0951   6.5188   2.0644   18.097   5.3904   24.366   4.3971 -6.268160 6.956365 
1 1 1  -35    5   14 o   44.953   1.9237   20.934   1.1986   19.440   2.6296   22.186   2.2026   43.312   3.0357   46.593   2.3637 -3.280407 3.847366 
1 1 1  -35    5   15 o   14.702   3.6966   2.2239   0.9630   2.0767   2.1443   2.3439   1.7480   14.629   5.4603   14.774   4.9844 -0.1458549 7.393177 
1 1 1  -35    5   16 o   27.472   2.1965   7.7957   0.8457   6.9335   1.5329   8.8566   1.8862   25.842   2.9660   29.103   3.2406 -3.260929 4.393033 
1 1 1  -35    5   17 f   77.926   1.7052   62.170   1.8736   55.729   3.5512   69.363   3.9659   73.668   2.4103   82.185   2.4128 -8.516281 3.410457 
1 1 1  -35    5   18 o   13.114   3.6604   1.3779   0.9899   0.9093   1.7664   1.9753   2.2518   11.796   4.7858   14.431   5.5400 -2.635194 7.320901 
1 1 1  -35    5   19 o   54.572   1.9046   30.823   1.4459   30.671   3.2164   30.947   2.6266   54.257   2.9640   54.887   2.3927 -0.6295624 3.809273 
1 1 1  -35    5   20 o   13.209   3.7606   1.3750   1.0500   1.7480   2.4730   1.0998   1.8248   14.242   5.7100   12.176   4.8953 2.065861 7.521217 
1 1 1  -35    5   21 o   32.352   2.1304   11.027   0.9738   11.597   1.9538   10.460   1.9415   33.225   2.9402   31.479   3.0838 1.745852 4.260807 
1 1 1  -35    5   22 o   36.522   2.1828   14.128   1.1255   13.667   2.2948   14.570   2.2088   35.863   3.1993   37.181   2.9703 -1.317593 4.365602 
1 1 1  -35    5   23 o   17.066   3.8609   3.4480   1.1579   5.3668   2.2856   1.4776   2.3470   20.779   5.4372   13.352   5.4830 7.426319 7.721750 
1 1 1  -35    5   24 o   7.0829   2.4161  -2.3639   0.7564  -1.0015   1.3179  -4.1994   1.7756   7.5467   3.5289   6.6191   3.3012 0.9276028 4.832287 
1 1 1  -35    5   25 o   37.958   2.2854   15.682   1.1930   13.889   2.6112   17.191   2.1965   35.541   3.6735   40.375   2.7201 -4.834030 4.570890 
1 1 1  -35    5   26 o   14.080   3.5418   2.0862   0.9344   3.8001   2.0675   0.6728   1.7050   17.271   5.3982   10.889   4.5868 6.381522 7.083679 
1 1 1  -35    5   27 o   12.915   3.8860   1.2537   1.2301   1.7142   2.7156   0.8724   2.2487   13.757   5.7914   12.074   5.1829 1.682987 7.771945 
1 1 1  -35    6    1 o   42.533   2.1791   18.720   1.2718   17.990   2.9123   19.286   2.2579   41.613   3.4992   43.453   2.5981 -1.839443 4.358259 
1 1 1  -35    6    2 o   28.789   3.1620   8.7960   1.2795   9.0194   2.7494   8.6016   2.3931   29.027   4.7360   28.551   4.1908 0.4756565 6.323973 
1 1 1  -35    6    3 o   47.457   1.8339   23.083   1.2226   19.950   2.4330   26.247   2.4576   44.144   2.7558   50.770   2.4203 -6.625164 3.667731 
1 1 1  -35    6    4 o   54.453   2.1646   30.431   1.6599   32.231   3.5574   28.855   3.1119   55.896   3.1821   53.009   2.9353 2.887215 4.329173 
1 1 1  -35    6    5 o   31.211   2.7247   10.145   1.1883   10.767   2.6511   9.6399   2.1535   31.964   4.1471   30.458   3.5352 1.506096 5.449404 
1 1 1  -35    6    6 o   39.082   2.4011   15.812   1.3247   14.405   2.5590   17.323   2.7464   37.266   3.4334   40.899   3.3575 -3.633183 4.802221 
1 1 1  -35    6    7 o   26.244   3.6018   7.6407   1.2850   8.2268   2.3501   6.9335   2.8355   27.902   4.2114   24.586   5.8444 3.315462 7.203651 
1 1 1  -35    6    8 o   41.155   2.4076   17.503   1.3953   19.096   3.0044   16.122   2.6051   42.850   3.5057   39.459   3.3010 3.391529 4.815216 
1 1 1  -35    6    9 o   67.837   2.0503   47.199   1.9393   48.381   4.3223   46.237   3.5174   68.434   3.1580   67.239   2.6156 1.195000 4.100530 
1 1 1  -35    6   10 f   15.851   4.2069   1.8434   1.4213   4.0151   2.6450  -0.6789   3.0720   18.851   6.1313   12.850   5.7620 6.000449 8.413873 
1 1 1  -35    6   11 o   24.884   3.9360   5.9000   1.1454   12.248   4.0090   3.3608   1.6036   32.374   6.4198   17.393   4.5557 14.98086 7.871954 
1 1 1  -35    6   12 o   15.434   3.5043   2.2305   1.0000  -0.5683   2.8447   3.7478   1.5421   12.438   5.5616   18.430   4.2649 -5.992453 7.008614 
1 1 1  -35    6   13 o   52.227   1.8738   28.057   1.3724   27.160   2.9276   28.849   2.5835   51.332   2.8516   53.121   2.4318 -1.789040 3.747698 
1 1 1  -35    6   14 o   63.687   1.6584   41.433   1.4930   39.927   2.9184   43.011   3.0566   62.509   2.3344   64.865   2.3561 -2.356464 3.316753 
1 1 1  -35    6   15 o   35.159   1.9802   12.600   0.9663   11.231   1.6927   14.420   2.2518   33.058   2.5602   37.260   3.0217 -4.202831 3.960438 
1 1 1  -35    6   16 o   28.107   2.4012   8.2857   0.9529   8.9487   1.9907   7.6769   1.8278   29.177   3.4113   27.036   3.3803 2.140869 4.802481 
1 1 1  -35    6   17 o   19.721   3.3031   4.5499   1.0458   1.3025   2.3716   7.1117   1.8708   13.558   5.5301   25.884   3.6140 -12.32548 6.606277 
1 1 1  -35    6   18 o   11.283   3.1014   0.8030   0.7595  -0.3133   1.7756   1.6374   1.3271   9.9808   4.4314   12.586   4.3402 -2.605138 6.202806 
1 1 1  -35    6   19 o   14.506   3.5794   2.2451   0.8982   2.5068   1.9630   2.0244   1.6558   15.158   5.2736   13.855   4.8412 1.302934 7.158762 
1 1 1  -35    6   20 o   15.468   3.4475   2.6800   0.8974   3.7018   1.6620   1.4807   1.9507   17.898   4.6145   13.037   5.1231 4.861178 6.894914 
1 1 1  -35    6   21 o   42.593   2.1296   19.067   1.2665   19.630   2.8078   18.604   2.3071   42.974   3.2669   42.213   2.7327 0.7611084 4.259109 
1 1 1  -35    6   22 o   22.084   3.3318   5.9644   1.0558   3.0259   2.2764   8.5064   1.9692   16.048   5.6695   28.119   3.5014 -12.07114 6.663586 
1 1 1  -35    6   23 o   26.167   3.3941   8.5308   1.1706   11.932   2.2057   4.6848   2.4945   33.291   3.3128   19.043   5.9250 14.24800 6.788198 
1 1 1  -35    6   24 o   34.055   3.1634   13.488   1.3899   8.3466   2.6849   19.006   2.8815   26.184   5.3122   41.926   3.4365 -15.74226 6.326870 
1 1 1  -35    6   25 o   28.947   2.8233   9.2321   1.1262   8.1316   1.9384   10.758   2.6880   27.244   3.5576   30.650   4.3851 -3.405952 5.646692 
1 1 1  -35    6   26 o   33.581   2.4158   11.930   1.1092   15.541   2.7648   9.5109   1.8524   37.448   3.6916   29.714   3.1170 7.733204 4.831500 
1 1 1  -35    6   27 o   15.173   3.8872   2.8257   1.1009   3.4929   2.0736   2.0705   2.3470   16.458   5.4288   13.887   5.5649 2.571259 7.774314 
1 1 1  -35    7    1 f   24.124   3.1897   6.2800   1.0497   9.8365   2.3716   3.4560   1.8831   30.632   3.8711   17.616   5.0705 13.01606 6.379300 
1 1 1  -35    7    2 o   25.345   3.2017   7.0972   1.0922   10.079   2.2671   4.3254   2.1074   31.095   3.6455   19.595   5.2643 11.50005 6.403333 
1 1 1  -35    7    3 o   32.042   2.6654   10.606   1.1819   11.830   2.7648   9.6922   2.0644   33.501   4.1265   30.584   3.3750 2.917101 5.330875 
1 1 1  -35    7    4 o   61.270   2.0034   38.615   1.7230   36.560   3.6250   40.477   3.2840   59.596   3.0413   62.945   2.6086 -3.348923 4.006766 
1 1 1  -35    7    5 o   19.974   3.9128   4.5367   1.1528   5.0995   2.1596   3.8922   2.4730   21.315   5.1220   18.632   5.9165 2.683002 7.825569 
1 1 1  -35    7    6 o   51.807   2.0955   27.699   1.5218   26.038   3.2133   29.193   2.8907   50.209   3.2000   53.406   2.7064 -3.197479 4.190971 
1 1 1  -35    7    7 o   25.337   3.5662   7.1325   1.2319   7.7568   2.2548   6.3805   2.7156   27.099   4.1604   23.574   5.7934 3.525166 7.132443 
1 1 1  -35    7    8 o   17.713   4.0309   3.4690   1.1537   3.0659   2.4730   3.8216   2.1627   16.995   5.9185   18.430   5.4740 -1.435358 8.061832 
1 1 1  -35    7    9 o   56.142   2.0741   32.366   1.6433   35.561   3.4406   29.445   3.1457   58.793   2.9261   53.491   2.9404 5.301777 4.148221 
1 1 1  -35    7   10 o   18.055   4.3557   3.4114   1.4221   1.5944   3.0198   5.0289   2.6880   15.293   6.2394   20.817   6.0794 -5.524458 8.711466 
1 1 1  -35    7   11 o   24.970   3.6002   6.9916   1.1943   6.4420   2.8754   7.3820   2.0429   23.458   6.0801   26.482   3.8571 -3.023537 7.200309 
1 1 1  -35    7   12 o   40.776   2.9542   17.290   1.3344   18.745   4.4575   16.669   1.9046   41.134   5.4182   40.417   2.3562 0.7172470 5.908336 
1 1 1  -35    7   13 o   12.399   3.5365   0.9985   0.9419   1.1581   1.6404   0.7834   2.2118   12.128   4.7127   12.670   5.2741 -0.5423536 7.072912 
1 1 1  -35    7   14 o   61.832   1.7465   39.223   1.5180   39.798   2.8723   38.578   3.2195   62.412   2.3011   61.251   2.6281 1.161259 3.493095 
1 1 1  -35    7   15 o   16.536   3.7853   2.8506   1.1136   4.7585   2.2149   0.9216   2.2395   20.221   5.3809   12.851   5.3255 7.369356 7.570644 
1 1 1  -35    7   16 o   52.786   1.6929   28.741   1.2522   25.654   2.5835   31.645   2.4299   49.908   2.5883   55.664   2.1827 -5.755726 3.385770 
1 1 1  -35    7   17 o   51.056   2.0497   27.353   1.4552   24.213   3.0874   30.152   2.7525   48.034   3.2137   54.079   2.5449 -6.044483 4.099333 
1 1 1  -35    7   18 o   14.783   3.4366   2.3131   0.8821   1.1735   1.8278   3.3761   1.7050   12.398   4.9314   17.167   4.7877 -4.768557 6.873190 
1 1 1  -35    7   19 o   37.165   2.1773   14.412   1.1349   17.424   2.4269   11.766   2.1320   40.859   2.9698   33.470   3.1849 7.388783 4.354693 
1 1 1  -35    7   20 o   14.595   3.7208   2.1688   0.9804   3.4714   2.2794   1.1858   1.7203   17.085   5.6919   12.105   4.7938 4.980161 7.441595 
1 1 1  -35    7   21 o   10.691   2.6968   0.2508   0.6610   2.5068   1.3763  -1.8340   1.2718   14.809   4.3582   6.5732   3.1774 8.235376 5.393518 
1 1 1  -35    7   22 o   48.416   1.7049   24.340   1.1626   21.562   2.2979   27.184   2.3531   45.534   2.5232   51.298   2.2936 -5.763992 3.409895 
1 1 1  -35    7   23 o   13.213   3.4836   0.9914   1.0480  -1.6896   2.0582   3.7724   2.1350   9.0728   4.2820   17.353   5.4961 -8.280000 6.967247 
1 1 1  -35    7   24 o   24.170   3.5307   7.0224   1.1855   8.6630   2.3347   5.3299   2.4084   27.810   4.1975   20.530   5.6784 7.280695 7.061408 
1 1 1  -35    7   25 o   14.062   3.7629   1.9756   1.0789   3.5697   2.2825   0.5468   2.0459   16.726   5.6957   11.397   4.9192 5.329034 7.525891 
1 1 1  -35    7   26 o   19.283   3.2913   4.4993   0.8885   4.5343   1.7572   4.4636   1.7971   19.405   4.5932   19.161   4.7152 0.2435799 6.582622 
1 1 1  -35    7   27 o   13.426   3.8380   1.8355   1.1241   1.4623   2.1320   2.2518   2.3777   12.698   5.2219   14.153   5.6261 -1.455738 7.676012 
1 1 1  -35    8    1 o   20.088   4.0077   4.5989   1.1868   4.8845   2.4545   4.3315   2.2979   20.653   5.7394   19.523   5.5951 1.130249 8.015390 
1 1 1  -35    8    2 f   15.000   4.0972   1.8046   1.2536   2.8232   2.6143   0.8663   2.4084   16.700   6.0580   13.301   5.5179 3.399237 8.194319 
1 1 1  -35    8    3 o   30.437   3.1412   10.246   1.2376   12.005   2.2364   8.0671   2.7709   34.060   3.2831   26.815   5.3563 7.244928 6.282396 
1 1 1  -35    8    4 o   67.126   2.0148   46.163   1.9083   48.347   4.0182   44.188   3.6342   68.587   2.9293   65.666   2.7672 2.921280 4.029617 
1 1 1  -35    8    5 o   42.962   2.4075   19.158   1.4415   19.074   3.1857   19.228   2.6327   42.721   3.7285   43.203   3.0469 -0.4825325 4.815064 
1 1 1  -35    8    6 o   28.174   3.5968   8.7675   1.3848   11.320   2.9030   6.4389   2.6481   32.606   4.4517   23.742   5.6507 8.864021 7.193568 
1 1 1  -35    8    7 o   23.324   3.9101   6.0421   1.2675   8.6016   2.9522   4.1165   2.2211   27.582   5.5467   19.066   5.5128 8.515598 7.820280 
1 1 1  -35    8    8 o   31.758   2.9454   10.677   1.3131   10.589   2.8078   10.755   2.4668   31.509   4.4556   32.007   3.8535 -0.4986744 5.890843 
1 1 1  -35    8    9 o   38.330   2.6003   15.330   1.3957   14.853   2.5620   15.901   3.0659   37.805   3.3885   38.856   3.9452 -1.050484 5.200608 
1 1 1  -35    8   10 o   43.316   3.1102   20.122   1.7643   19.513   4.4544   20.521   2.9215   42.164   5.2822   44.468   3.2849 -2.304585 6.220327 
1 1 1  -35    8   11 o   42.601   2.8134   17.779   1.4619   24.361   4.6080   14.721   2.1412   47.377   4.8632   37.825   2.8304 9.551460 5.626833 
1 1 1  -35    8   12 o   19.185   3.8606   4.0292   0.9563   2.7924   3.8001   4.4452   1.2780   17.654   7.0783   20.716   3.0844 -3.061907 7.721166 
1 1 1  -35    8   13 f   47.402   1.7006   23.233   1.1197   18.285   2.2364   28.195   2.2426   42.177   2.6512   52.628   2.1306 -10.45047 3.401234 
1 1 1  -35    8   14 o   40.150   2.0550   16.761   1.1471   15.928   2.5129   17.461   2.1105   39.074   3.2155   41.225   2.5597 -2.151340 4.109938 
1 1 1  -35    8   15 o   59.591   1.7160   36.400   1.4454   38.191   2.9583   34.689   2.8262   61.026   2.4238   58.157   2.4298 2.868843 3.432067 
1 1 1  -35    8   16 f   16.171   3.3585   2.7780   0.9063   0.9523   1.7265   4.7954   1.9077   11.825   4.7586   20.517   4.7407 -8.692180 6.717049 
1 1 1  -35    8   17 o   11.139   2.9054   0.8289   0.6709   2.0890   1.3732  -0.3748   1.3117   13.807   4.4113   8.4700   3.7823 5.337124 5.810802 
1 1 1  -35    8   18 o   34.660   2.4995   12.781   1.1799   12.279   2.7433   13.160   2.0705   33.748   4.0644   35.572   2.9103 -1.824127 4.998932 
1 1 1  -35    8   19 o   24.036   3.4346   6.6267   1.1185   6.8168   2.4453   6.4666   2.0613   24.125   5.2157   23.946   4.4702 0.1789818 6.869222 
1 1 1  -35    8   20 o   15.527   3.3592   2.5671   0.8651   4.5742   1.9507   0.9677   1.5544   19.693   4.9536   11.360   4.5385 8.332586 6.718364 
1 1 1  -35    8   21 f   36.874   2.1081   14.365   1.0919   12.334   2.1565   16.447   2.2118   34.110   3.1611   39.639   2.7900 -5.528355 4.216263 
1 1 1  -35    8   22 o   15.846   3.7737   2.9509   1.0130   2.4330   2.3531   3.3423   1.7787   14.958   5.6862   16.735   4.9630 -1.777118 7.547477 
1 1 1  -35    8   23 o   23.841   3.0104   6.4831   0.9838   8.0886   2.0982   5.0657   1.8524   27.007   3.8845   20.675   4.6001 6.331890 6.020826 
1 1 1  -35    8   24 o   36.190   2.8117   14.617   1.4162   11.969   2.8416   17.249   2.8232   32.530   4.3677   39.851   3.5422 -7.320602 5.623484 
1 1 1  -35    8   25 o   20.743   3.5998   5.2463   1.0204   4.6326   1.7480   6.1071   2.4515   19.695   4.5294   21.792   5.5962 -2.097162 7.199514 
1 1 1  -35    8   26 o   42.979   2.4130   20.180   1.4648   21.037   3.0443   19.384   2.8232   43.788   3.4762   42.169   3.3474 1.619251 4.825922 
1 1 1  -35    8   27 f   16.599   3.7525   3.5500   0.9831   3.3178   1.7541   3.8461   2.2364   16.208   4.9536   16.990   5.6379 -0.7825375 7.504921 
1 1 1  -35    9    1 o   47.430   1.9101   23.015   1.2794   21.264   2.4699   24.895   2.6542   45.557   2.7108   49.302   2.6918 -3.744686 3.820201 
1 1 1  -35    9    2 o   47.860   2.1932   23.616   1.4823   25.614   3.0597   21.737   2.8754   49.838   3.0696   45.883   3.1334 3.955456 4.386454 
1 1 1  -35    9    3 o   32.403   3.0464   11.141   1.3904   11.158   2.9276   11.127   2.6481   32.327   4.5281   32.478   4.0767 -0.1510124 6.092871 
1 1 1  -35    9    4 o   43.532   2.0518   19.481   1.2615   18.063   2.4852   20.942   2.5620   41.898   2.9659   45.167   2.8362 -3.269413 4.103683 
1 1 1  -35    9    5 o   43.380   2.5208   19.645   1.5418   20.893   3.0413   18.361   3.1273   44.864   3.3894   41.896   3.7322 2.968208 5.041620 
1 1 1  -35    9    6 o   59.005   1.9837   35.725   1.6542   35.552   3.2348   35.906   3.3853   58.890   2.7465   59.119   2.8631 -0.2290459 3.967452 
1 1 1  -35    9    7 o   46.242   2.2040   22.084   1.4376   24.490   2.9491   19.796   2.8047   48.742   3.0252   43.742   3.2060 4.999863 4.407998 
1 1 1  -35    9    8 o   31.597   2.8653   10.543   1.2700   10.540   2.3716   10.546   2.7341   31.717   3.7387   31.476   4.3431 0.2404919 5.730634 
1 1 1  -35    9    9 o   54.274   2.1998   30.398   1.6804   26.063   3.2072   35.168   3.5297   50.167   3.1965   58.381   3.0230 -8.214050 4.399581 
1 1 1  -35    9   10 o   57.006   1.9974   32.832   1.3752   35.343   4.1195   31.574   2.0644   58.161   3.5415   55.851   1.8481 2.310101 3.994723 
1 1 1  -35    9   11 o   48.197   3.0490   26.189   1.6046   20.969   4.9091   28.723   2.3839   43.292   5.6698   53.102   2.2446 -9.810047 6.097908 
1 1 1  -35    9   12 o   32.269   3.5140   11.729   1.3016   10.764   3.7386   12.245   1.9968   30.100   6.4021   34.438   2.8991 -4.338051 7.027982 
1 1 1  -35    9   13 o   9.6100   2.9134   0.0494   0.6971  -0.3748   1.2349   0.5990   1.6005   8.2458   3.6764   10.974   4.5207 -2.728454 5.826871 
1 1 1  -35    9   14 o   34.841   2.3999   12.749   1.1757   14.696   2.4177   10.906   2.2886   37.515   3.2223   32.168   3.5574 5.347321 4.799764 
1 1 1  -35    9   15 o   49.538   1.8714   25.300   1.2940   25.270   2.8477   25.326   2.3716   49.372   2.8840   49.704   2.3857 -0.3325844 3.742857 
1 1 1  -35    9   16 o   28.174   2.3618   8.2770   0.9167   8.9764   2.1565   7.7599   1.5944   29.033   3.7140   27.314   2.9186 1.718546 4.723510 
1 1 1  -35    9   17 o   22.376   3.2317   5.5597   0.9209   5.7446   2.4699   5.4497   1.4684   21.968   5.6029   22.784   3.2224 -0.8160915 6.463447 
1 1 1  -35    9   18 o   31.993   2.7086   10.908   1.2206   12.033   2.6235   9.9287   2.2825   33.481   3.9179   30.505   3.7412 2.975931 5.417274 
1 1 1  -35    9   19 o   21.772   3.2155   5.4100   0.9600   6.4850   1.9999   4.4175   1.8463   24.026   4.3191   19.518   4.7647 4.507402 6.430902 
1 1 1  -35    9   20 o   20.060   3.6670   4.8243   1.0386   5.0074   1.8278   4.5834   2.4054   20.854   4.5101   19.267   5.7833 1.587578 7.334031 
1 1 1  -35    9   21 o   19.701   3.9456   4.6973   1.1949   6.8598   2.5989   2.8570   2.2118   23.675   5.5745   15.727   5.5853 7.948320 7.891193 
1 1 1  -35    9   22 o   14.715   3.8425   2.3404   1.0195   1.6620   1.7142   3.3362   2.5160   12.868   4.8644   16.562   5.9494 -3.694474 7.684902 
1 1 1  -35    9   23 o   10.124   3.0193  -0.8693   0.9058  -3.8953   1.9446   1.7695   1.6957   7.2514   3.5908   12.997   4.8549 -5.745881 6.038578 
1 1 1  -35    9   24 o   30.723   2.2977   9.9638   0.9820   12.399   2.2825   8.1254   1.7234   33.878   3.3687   27.568   3.1257 6.309578 4.595444 
1 1 1  -35    9   25 o   29.890   2.7843   10.027   1.1765   9.7044   2.3409   10.353   2.3654   29.366   3.9856   30.413   3.8889 -1.046154 5.568539 
1 1 1  -35    9   26 o   39.385   2.3163   16.552   1.2668   13.643   2.2088   20.466   2.9706   35.565   3.1053   43.206   3.4378 -7.640942 4.632586 
1 1 1  -35   10    1 o   27.963   3.3221   8.4377   1.2492   9.1054   2.9184   7.9380   2.1842   28.483   5.3206   27.443   3.9795 1.040417 6.644191 
1 1 1  -35   10    2 o   35.394   2.1127   12.926   1.0417   12.687   2.2948   13.124   1.9077   34.988   3.2794   35.799   2.6645 -0.8106499 4.225348 
1 1 1  -35   10    3 o   22.237   3.7505   5.7188   1.2349   7.6677   2.2026   3.2317   2.8109   26.943   4.0876   17.531   6.2893 9.411900 7.500921 
1 1 1  -35   10    4 o   61.099   1.8589   38.344   1.5954   35.463   3.3085   41.027   3.0812   58.772   2.8147   63.425   2.4290 -4.652828 3.717890 
1 1 1  -35   10    5 o   19.959   3.7292   4.4994   1.2227   7.0748   2.2241   1.3548   2.7156   25.412   4.5398   14.507   5.9175 10.90504 7.458323 
1 1 1  -35   10    6 o   23.998   3.9952   6.6017   1.3341   6.4604   2.7279   6.7369   2.6112   23.668   5.8003   24.329   5.4958 -0.6608162 7.990427 
1 1 1  -35   10    7 o   40.200   2.4918   16.736   1.4072   14.976   2.5835   18.841   3.0904   37.950   3.4039   42.450   3.6401 -4.499226 4.983646 
1 1 1  -35   10    8 o   22.493   4.0906   5.7728   1.2886   6.7922   2.9645   4.9889   2.2794   24.082   6.1360   20.904   5.4112 3.177900 8.181216 
1 1 1  -35   10    9 o   16.051   4.2145   2.1168   1.3634   4.3622   2.8754   0.0922   2.5928   19.480   6.3928   12.621   5.4936 6.859236 8.428967 
1 1 1  -35   10   10 o   18.910   3.9512   3.9956   1.0855   2.3316   3.6833   4.6909   1.5391   17.003   6.9063   20.817   3.8409 -3.814705 7.902468 
1 1 1  -35   10   11 o   26.454   3.9985   8.6609   1.2452   5.7569   3.8922   10.027   1.8309   21.751   7.4377   31.157   2.9382 -9.406425 7.997050 
1 1 1  -35   10   12 o   46.811   2.6528   22.997   1.4769   23.553   4.4206   22.717   2.2180   46.477   4.7557   47.145   2.3523 -0.6675797 5.305667 
1 1 1  -35   10   13 f   11.629   3.3800   0.7423   0.8772   0.6636   2.0398   0.8018   1.5391   12.076   5.0483   11.182   4.4958 0.8944931 6.759940 
1 1 1  -35   10   14 o   34.568   2.4179   12.567   1.1698   15.249   2.4453   10.107   2.2426   38.212   3.1996   30.923   3.6260 7.289465 4.835887 
1 1 1  -35   10   15 o   54.921   1.6870   30.960   1.3086   28.920   2.5989   33.030   2.6358   53.060   2.4490   56.783   2.3209 -3.722095 3.374078 
1 1 1  -35   10   16 o   11.126   3.0296   0.5086   0.7432  -0.9155   1.3548   2.2395   1.6466   7.8984   3.6484   14.354   4.8377 -6.455851 6.059201 
1 1 1  -35   10   17 o   22.117   3.5760   5.6836   1.1431   3.7325   2.3316   7.5602   2.2426   17.844   5.7530   26.390   4.2489 -8.545761 7.151905 
1 1 1  -35   10   18 f   19.566   3.5673   4.3864   0.9995   3.0966   1.8033   5.9904   2.2426   16.412   5.0238   22.719   5.0660 -6.306719 7.134636 
1 1 1  -35   10   19 o   21.512   3.6325   5.4097   1.0970   3.8523   1.9999   7.3021   2.4299   18.002   5.2396   25.022   5.0326 -7.019798 7.265018 
1 1 1  -35   10   20 o   47.984   2.1303   24.242   1.4433   26.398   2.9768   22.214   2.8017   50.086   2.9716   45.883   3.0531 4.203793 4.260501 
1 1 1  -35   10   21 f   7.1516   2.4157  -2.0284   0.7209  -0.7834   1.3056  -3.5635   1.6097   7.8123   3.5983   6.4909   3.2241 1.321371 4.831423 
1 1 1  -35   10   22 o   12.193   3.6875   0.7444   1.1332   1.0568   2.2272   0.4209   2.3071   12.543   5.2609   11.844   5.1685 0.6991043 7.375014 
1 1 1  -35   10   23 o   19.481   3.7427   4.7467   1.1632   2.4299   2.4422   6.8536   2.2211   14.891   5.7577   24.071   4.7834 -9.180416 7.485446 
1 1 1  -35   10   24 o   27.156   2.8465   8.3639   1.0542   9.4771   2.0767   7.2161   2.1412   29.461   3.5244   24.850   4.4710 4.610876 5.693078 
1 1 1  -35   10   25 o   18.039   3.9567   4.1855   1.0984   4.4605   2.5559   3.9782   1.9261   18.260   6.0272   17.819   5.1278 0.4410686 7.913367 
1 1 1  -35   10   26 o   11.784   3.5329   0.7730   0.9470  -0.1290   1.5176   2.2702   2.5190   9.1997   4.0893   14.369   5.7622 -5.169051 7.065765 
1 1 1  -35   11    1 o   53.901   2.0613   30.010   1.5629   33.555   3.1304   26.474   3.1212   57.183   2.7371   50.620   3.0829 6.563763 4.122677 
1 1 1  -35   11    2 o   21.401   4.0025   5.2333   1.2097   5.4774   2.8232   5.0504   2.1166   21.635   6.2022   21.167   5.0609 0.4680023 8.004980 
1 1 1  -35   11    3 o   21.569   4.2115   5.3721   1.3114   5.2070   2.3439   5.5818   2.9768   21.349   5.4660   21.790   6.4086 -0.4414196 8.423056 
1 1 1  -35   11    4 o   21.994   4.2607   5.6410   1.3772   4.8169   2.8109   6.4328   2.7003   20.369   6.2799   23.620   5.7598 -3.251446 8.521312 
1 1 1  -35   11    5 o   74.290   1.7258   56.489   1.7825   54.697   3.9383   57.972   3.2563   73.046   2.6958   75.535   2.1555 -2.489334 3.451577 
1 1 1  -35   11    6 o   29.655   3.2714   9.5052   1.2808   9.8550   3.0781   9.2559   2.1934   29.582   5.4034   29.727   3.6892 -0.1453533 6.542712 
1 1 1  -35   11    7 o   52.492   2.2294   28.515   1.6528   26.382   3.2410   30.735   3.3731   50.455   3.2117   54.528   3.0930 -4.073097 4.458877 
1 1 1  -35   11    8 o   29.081   3.3839   9.3030   1.3357   8.6385   2.8754   9.8795   2.4945   27.630   5.3958   30.532   4.0850 -2.901459 6.767754 
1 1 1  -35   11    9 o   36.540   2.5416   14.079   1.2966   15.409   2.4760   12.617   2.7218   38.531   3.2130   34.549   3.9390 3.981541 5.083235 
1 1 1  -35   11   10 o   47.123   2.6601   24.359   1.4264   20.524   4.2363   26.306   2.1504   43.386   4.8821   50.860   2.1140 -7.474255 5.320189 
1 1 1  -35   11   11 o   34.616   3.6874   14.766   1.2181   10.122   4.0182   16.785   1.7480   28.632   7.0537   40.600   2.1527 -11.96800 7.374820 
1 1 1  -35   11   12 o   13.205   4.0089   0.5183   1.3417   0.7066   2.8170   0.3471   2.5620   13.661   5.8306   12.748   5.5035 0.9131088 8.017758 
1 1 1  -35   11   13 o   15.006   3.7283   2.3181   1.0030   1.5176   2.0029   3.1212   2.0091   13.386   5.2062   16.625   5.3383 -3.239596 7.456657 
1 1 1  -35   11   14 o   12.293   3.3787   0.9466   0.9023   2.2272   1.8217  -0.3103   1.7879   14.528   5.0777   10.058   4.4585 4.469970 6.757339 
1 1 1  -35   11   15 o   17.654   3.4564   3.5792   0.8953   4.0090   1.8155   3.1611   1.7664   18.680   4.8265   16.628   4.9488 2.051741 6.912711 
1 1 1  -35   11   16 o   9.7155   3.1131  -0.7586   0.9317  -0.2396   1.8155  -1.3056   1.9139   10.186   4.5070   9.2452   4.2957 0.9407568 6.226188 
1 1 1  -35   11   17 f   52.085   2.1004   28.343   1.5397   26.293   3.1549   30.296   3.0075   50.112   3.1479   54.059   2.7817 -3.946007 4.200815 
1 1 1  -35   11   18 o   9.6262   3.0281  -0.3742   0.8365   0.1198   1.7203  -0.8417   1.6282   10.387   4.4971   8.8658   4.0562 1.520705 6.056149 
1 1 1  -35   11   19 o   42.401   2.1714   18.974   1.2973   18.251   2.6819   19.652   2.5129   41.501   3.2311   43.301   2.9017 -1.799744 4.342760 
1 1 1  -35   11   20 o   14.088   3.7422   2.0269   1.0181   2.3562   1.8340   1.6159   2.2886   14.529   5.0933   13.646   5.4841 0.8831663 7.484397 
1 1 1  -35   11   21 o   10.672   3.2112   0.2671   0.8769   1.0875   1.6988  -0.6083   1.8125   11.780   4.7286   9.5642   4.3459 2.215539 6.422353 
1 1 1  -35   11   22 o   19.731   4.0429   4.9863   1.1881   5.0381   2.6051   4.9428   2.1842   19.580   6.0474   19.882   5.3674 -0.3025513 8.085810 
1 1 1  -35   11   23 o   15.602   3.2161   2.7885   0.8400   4.3438   1.6251   1.1244   1.7388   19.348   4.3113   11.856   4.7736 7.492517 6.432292 
1 1 1  -35   11   24 o   9.7113   3.1286  -1.1678   0.9883   0.7926   2.0951  -2.9184   1.8708   11.826   5.0372   7.5967   3.7122 4.229240 6.257277 
1 1 1  -35   11   25 f   26.762   2.8634   8.0402   1.0764   7.0840   1.9753   9.1853   2.3654   25.114   3.9326   28.410   4.1630 -3.295906 5.726776 
1 1 1  -35   11   26 o   20.755   3.4975   5.2027   0.9664   6.4819   2.4760   4.3837   1.5852   22.285   5.5659   19.224   4.2368 3.060930 6.995006 
1 1 1  -35   12    1 f   30.266   3.1328   10.113   1.2038   8.8228   2.9184   11.019   2.0490   27.911   5.4216   32.621   3.1406 -4.710808 6.265553 
1 1 1  -35   12    2 o   29.716   3.4976   9.7321   1.4277   10.946   2.8662   8.5279   2.8447   31.959   4.4841   27.472   5.3689 4.487673 6.995185 
1 1 1  -35   12    3 o   33.972   2.8452   12.158   1.3613   13.154   2.9245   11.290   2.5467   35.209   4.1531   32.734   3.8900 2.475014 5.690359 
1 1 1  -35   12    4 o   66.969   1.9923   46.104   1.8846   46.277   3.8830   45.942   3.6618   67.039   2.8961   66.899   2.7368 0.1397324 3.984653 
1 1 1  -35   12    5 f   17.078   4.2372   2.9778   1.3315   1.5145   2.8723   4.2424   2.4822   14.929   6.0871   19.227   5.8959 -4.298034 8.474324 
1 1 1  -35   12    6 o   71.294   1.9856   52.243   2.0011   53.686   4.0950   50.863   3.9137   72.239   2.8343   70.350   2.7816 1.888756 3.971257 
1 1 1  -35   12    7 o   23.857   4.1818   6.6326   1.4080   7.4219   2.8723   5.8737   2.7617   25.327   5.7936   22.386   6.0318 2.940502 8.363511 
1 1 1  -35   12    8 o   37.838   2.4540   15.013   1.2986   18.020   2.6665   12.159   2.5313   41.667   3.1997   34.008   3.7217 7.659412 4.908061 
1 1 1  -35   12    9 o   32.573   2.7268   10.997   1.2259   13.077   2.9307   9.5017   2.1074   35.015   4.1850   30.132   3.4970 4.883038 5.453691 
1 1 1  -35   12   10 o   76.238   2.2148   59.404   1.8868   62.927   6.2300   57.873   2.7064   76.877   4.0519   75.599   1.7900 1.278801 4.429687 
1 1 1  -35   12   11 o   35.029   3.0161   12.951   1.2581   13.913   3.8031   12.475   1.8801   35.255   5.3938   34.803   2.7010 0.4515724 6.032244 
1 1 1  -35   12   12 o   35.550   3.3917   15.619   1.2347   9.4955   3.5205   18.927   1.9016   28.040   6.4140   43.061   2.2080 -15.02103 6.783378 
1 1 1  -35   12   13 o   34.096   2.3406   12.117   1.1169   13.004   2.4822   11.391   2.0306   35.116   3.5343   33.077   3.0695 2.038757 4.681149 
1 1 1  -35   12   14 o   12.389   3.2769   0.7070   0.8103  -0.9124   1.3117   3.3239   2.1197   7.7607   3.5868   17.018   5.4851 -9.257563 6.553733 
1 1 1  -35   12   15 o   49.908   1.7422   25.635   1.2294   25.596   2.4269   25.676   2.4914   49.887   2.4324   49.929   2.4950 -0.4175186E-01 3.484438 
1 1 1  -35   12   16 o   23.070   3.7486   6.2176   1.1978   6.2239   2.4330   6.2116   2.3593   23.038   5.3739   23.101   5.2277 -0.6321144E-01 7.497181 
1 1 1  -35   12   17 o   43.470   2.1366   19.836   1.3017   22.846   2.6112   16.844   2.5958   46.917   2.7828   40.024   3.2429 6.893082 4.273187 
1 1 1  -35   12   18 o   66.960   1.7272   46.271   1.6242   46.618   3.4898   45.969   3.0382   67.053   2.6023   66.868   2.2718 0.1844940 3.454402 
1 1 1  -35   12   19 o   26.555   2.9067   7.5667   1.0457   8.9856   2.6235   6.6263   1.7388   28.243   4.6444   24.866   3.4962 3.377272 5.813299 
1 1 1  -35   12   20 o   21.380   3.2554   5.3422   0.9729   4.0612   2.0490   6.5003   1.8524   18.311   5.2951   24.448   3.7885 -6.136368 6.510849 
1 1 1  -35   12   21 o   18.633   3.7282   4.1427   1.0061   5.5910   2.4115   3.1058   1.7265   21.132   5.6106   16.134   4.9110 4.997440 7.456376 
1 1 1  -35   12   22 o   26.194   2.8092   7.7511   0.9940   7.0011   2.1289   8.4081   1.8647   24.486   4.5167   27.902   3.3415 -3.416006 5.618358 
1 1 1  -35   12   23 f   38.139   2.3506   15.806   1.2447   13.775   2.6235   17.639   2.3685   35.461   3.6991   40.818   2.9013 -5.357349 4.701186 
1 1 1  -35   12   24 o   24.711   3.5041   7.4733   1.1721   8.3098   2.1228   6.4420   2.6173   27.248   3.8952   22.173   5.8260 5.074900 7.008173 
1 1 1  -35   12   25 o   32.279   2.8818   11.974   1.2719   9.1914   2.6051   14.629   2.4852   27.973   4.6564   36.585   3.3965 -8.612795 5.763551 
1 1 1  -35   12   26 o   11.097   3.3679   0.6431   0.9394   0.8202   1.6681   0.4147   2.1504   10.942   4.5691   11.251   4.9492 -0.3091679 6.735804 
1 1 1  -35   13    1 o   30.672   3.0376   10.002   1.2999   10.663   2.9184   9.4710   2.3439   31.414   4.6451   29.931   3.9156 1.483263 6.075266 
1 1 1  -35   13    2 o   28.384   3.4847   9.1059   1.3228   11.732   2.5989   6.3836   2.6941   33.330   3.8987   23.438   5.7768 9.892479 6.969343 
1 1 1  -35   13    3 o   48.616   2.0721   24.492   1.4000   23.209   3.0689   25.568   2.5743   47.271   3.2461   49.961   2.5763 -2.689518 4.144221 
1 1 1  -35   13    4 o   21.056   3.5328   4.9685   1.0221   4.6234   1.8217   5.4098   2.3286   20.377   4.5815   21.734   5.3790 -1.357059 7.065673 
1 1 1  -35   13    5 o   40.890   2.4220   17.634   1.3574   15.858   3.0321   19.074   2.4576   38.746   3.9128   43.033   2.8555 -4.287594 4.843902 
1 1 1  -35   13    6 o   34.592   2.9275   12.937   1.3778   17.252   2.8232   8.8228   2.6911   40.635   3.4738   28.549   4.7131 12.08645 5.854934 
1 1 1  -35   13    7 o   22.602   4.0895   5.9997   1.3815   8.3067   2.7341   3.6434   2.7924   27.116   5.2280   18.088   6.2901 9.028236 8.179095 
1 1 1  -35   13    8 o   29.942   3.4020   9.7564   1.3741   13.591   3.1119   6.7246   2.4607   35.576   4.3736   24.307   5.2121 11.26875 6.804040 
1 1 1  -35   13    9 o   70.046   2.5955   53.176   1.9982   47.512   6.3375   55.784   2.9184   65.971   4.8032   74.120   1.9687 -8.149002 5.191029 
1 1 1  -35   13   10 o   72.191   2.0689   52.547   1.8145   58.660   5.4436   49.490   2.7218   74.576   3.6497   69.806   1.9495 4.769691 4.137756 
1 1 1  -35   13   11 o   36.282   3.1008   14.059   1.3363   14.746   4.0151   13.716   2.0029   36.107   5.5600   36.457   2.7470 -0.3500214 6.201526 
1 1 1  -35   13   12 o   15.043   4.4248   1.4821   1.5528   2.0122   3.2870   1.0076   2.9430   15.903   6.5025   14.184   6.0028 1.719202 8.849648 
1 1 1  -35   13   13 o   10.307   3.2952  -0.7764   1.0120   0.1352   2.2671  -1.5114   1.8278   11.802   5.1370   8.8113   4.1284 2.990445 6.590330 
1 1 1  -35   13   14 o   55.724   1.5677   31.703   1.2312   33.408   2.6204   30.192   2.3224   57.089   2.2950   54.360   2.1362 2.728748 3.135351 
1 1 1  -35   13   15 o   10.808   3.3177  -1.0680   0.9877   1.9937   2.3716  -3.2532   1.6927   14.617   5.6692   6.9998   3.4479 7.616877 6.635319 
1 1 1  -35   13   16 o   11.582   3.5071   0.0696   1.0368   1.5421   2.3255  -1.1151   1.8708   13.844   5.5428   9.3204   4.2984 4.523429 7.014188 
1 1 1  -35   13   17 o   50.392   1.7933   26.191   1.2757   28.560   2.6634   24.014   2.4484   52.577   2.5329   48.207   2.5395 4.370209 3.586691 
1 1 1  -35   13   18 o   11.385   3.4763  -0.0217   1.0573  -1.3517   2.0029   1.4653   2.2395   9.3649   4.3679   13.404   5.4091 -4.039613 6.952518 
1 1 1  -35   13   19 o   23.361   3.3631   6.5422   1.0802   8.6507   2.0337   4.1533   2.3040   28.343   3.5876   18.378   5.6895 9.964743 6.726127 
1 1 1  -35   13   20 o   29.585   2.4864   9.4979   1.0192   10.224   1.8924   8.6507   2.2088   31.086   3.0438   28.084   3.9324 3.001461 4.972765 
1 1 1  -35   13   21 o   21.515   3.9222   5.8473   1.2064   5.2531   2.5743   6.3713   2.2702   20.106   5.9724   22.924   5.0858 -2.817745 7.844455 
1 1 1  -35   13   22 o   14.882   3.6592   2.4448   1.0156   3.6157   1.8801   1.0691   2.2088   17.227   5.1012   12.536   5.2476 4.691566 7.318412 
1 1 1  -35   13   23 o   22.740   3.5495   6.4397   1.2034   9.7966   2.4207   3.1212   2.3931   29.522   4.0998   15.958   5.7954 13.56409 7.098926 
1 1 1  -35   13   24 o   22.488   3.5765   6.2376   1.1056   6.2792   2.0736   6.1901   2.3685   22.878   4.6933   22.098   5.3980 0.7804203 7.152998 
1 1 1  -35   13   25 o   14.654   3.2506   1.6265   0.7849   6.1286   2.4084  -0.5499   1.1643   21.786   5.5187   7.5223   3.4367 14.26394 6.501282 
1 1 1  -35   14    1 o   27.652   3.6913   8.6052   1.4067   9.5693   2.7771   7.6155   2.8508   29.693   4.6763   25.611   5.7126 4.082558 7.382547 
1 1 1  -35   14    2 o   26.449   3.9812   8.0820   1.4464   6.8905   2.8416   9.3174   2.9460   24.239   5.9073   28.659   5.3388 -4.419847 7.962381 
1 1 1  -35   14    3 o   21.435   3.6289   5.2239   1.0858   5.6279   2.2610   4.8507   2.0890   22.225   5.1779   20.645   5.0858 1.580688 7.257819 
1 1 1  -35   14    4 o   63.053   2.0770   41.642   1.7943   36.376   3.9690   45.988   3.2747   59.052   3.3606   67.055   2.4418 -8.003193 4.154083 
1 1 1  -35   14    5 o   19.726   4.4366   4.5459   1.3952   4.2486   2.9798   4.8077   2.6235   19.195   6.5079   20.257   6.0316 -1.062580 8.873123 
1 1 1  -35   14    6 o   25.295   3.4624   7.1882   1.2022   5.6678   2.4545   8.6477   2.3562   22.113   5.5532   28.476   4.1372 -6.363626 6.924859 
1 1 1  -35   14    7 o   24.311   4.1223   6.9725   1.4246   5.1548   2.8477   8.7921   2.8508   20.817   6.3016   27.805   5.3163 -6.988043 8.244582 
1 1 1  -35   14    8 o   45.302   2.1496   21.329   1.3631   20.757   2.9368   21.823   2.5436   44.594   3.2929   46.011   2.7641 -1.416779 4.299233 
1 1 1  -35   14    9 o   14.438   4.1163   1.2655   1.2628  -0.9370   4.0397   2.2671   1.8371   14.197   6.4609   14.680   5.1021 -0.4826307 8.232551 
1 1 1  -35   14   10 o   45.425   3.1686   22.904   1.4386   20.951   5.1057   23.670   2.0029   42.639   5.9871   48.211   2.0772 -5.572330 6.337182 
1 1 1  -35   14   11 f   18.332   4.4822   3.3100   1.0412   5.9105   4.3991   2.5037   1.3640   21.656   7.8582   15.008   4.3139 6.648719 8.964400 
1 1 1  -35   14   12 o   39.905   2.3583   15.585   1.2410   23.335   3.4591   11.250   1.9354   46.900   3.6877   32.910   2.9404 13.98993 4.716514 
1 1 1  -35   14   13 o   30.710   2.5320   10.005   1.0330   9.9502   2.5651   10.042   1.7295   30.291   4.2341   31.129   2.7780 -0.8379173 5.064086 
1 1 1  -35   14   14 o   14.831   2.9039   1.6643   0.8534   5.1917   1.8125  -1.4746   1.6128   21.510   4.3652   8.1528   3.8309 13.35735 5.807796 
1 1 1  -35   14   15 o   66.287   1.6945   44.948   1.5365   46.409   3.6372   43.880   2.6604   66.966   2.7157   65.608   2.0275 1.358566 3.389065 
1 1 1  -35   14   16 o   8.3699   2.8033  -1.8164   0.8520  -0.7311   1.9476  -2.6604   1.5145   9.9289   4.5098   6.8109   3.3309 3.117945 5.606574 
1 1 1  -35   14   17 o   34.032   2.3983   12.309   1.1540   12.094   2.2733   12.531   2.3439   33.745   3.3684   34.320   3.4148 -0.5752831 4.796544 
1 1 1  -35   14   18 o   44.774   2.1360   21.107   1.3490   21.406   2.8232   20.834   2.5835   44.987   3.1378   44.560   2.8989 0.4261169 4.271940 
1 1 1  -35   14   19 o   21.630   2.9355   5.4978   0.8617   3.0597   1.7756   7.7967   1.6742   16.110   4.9961   27.149   3.0835 -11.03822 5.871015 
1 1 1  -35   14   20 o   31.162   2.3902   10.252   1.0297   12.141   2.4453   8.8781   1.7787   33.410   3.6595   28.914   3.0758 4.495489 4.780446 
1 1 1  -35   14   21 o   10.755   3.1246   0.7206   0.7021   1.5852   1.8954   0.2120   1.1151   12.853   5.0503   8.6567   3.6807 4.196712 6.249224 
1 1 1  -35   14   22 o   37.773   2.4121   15.706   1.2329   12.890   2.7156   18.048   2.2579   34.102   3.9816   41.445   2.7240 -7.342457 4.824276 
1 1 1  -35   14   23 o   47.469   1.9272   23.751   1.2851   25.064   2.7924   22.631   2.3808   48.533   2.8769   46.405   2.5653 2.128414 3.854460 
1 1 1  -35   14   24 o   15.188   3.8788   2.3622   1.1696   5.0319   2.5774   0.1444   2.1412   19.337   6.0239   11.039   4.8881 8.298360 7.757614 
1 1 1  -35   14   25 o   26.796   2.7792   8.0019   1.0377   6.5280   1.8340   9.9226   2.3900   24.099   3.8052   29.494   4.0517 -5.395142 5.558412 
1 1 1  -35   15    1 o   21.893   3.4220   5.3307   1.1020   8.6200   2.4054   2.5498   2.0337   28.333   4.2449   15.453   5.3685 12.87922 6.843970 
1 1 1  -35   15    2 o   32.574   2.9462   11.406   1.3144   10.930   3.0075   11.775   2.3347   31.646   4.7517   33.501   3.4845 -1.854921 5.892396 
1 1 1  -35   15    3 o   54.094   2.0665   30.132   1.5746   27.172   2.9460   33.531   3.3823   51.283   2.8723   56.905   2.9719 -5.621380 4.133072 
1 1 1  -35   15    4 o   13.841   3.6331   0.6115   1.1914  -3.0228   2.6081   3.6680   2.1934   9.7821   4.6861   17.901   5.5532 -8.118576 7.266200 
1 1 1  -35   15    5 o   21.788   4.3502   5.6680   1.4225   4.5588   2.9030   6.7338   2.7894   19.663   6.4234   23.913   5.8682 -4.250284 8.700399 
1 1 1  -35   15    6 o   22.982   4.0163   6.3020   1.3350   4.4022   2.8969   7.9258   2.4760   19.361   6.4166   26.602   4.8321 -7.240702 8.032585 
1 1 1  -35   15    7 o   29.620   3.5185   9.7258   1.4414   10.761   3.0996   8.8258   2.6941   31.252   4.9591   27.988   4.9926 3.264181 7.036990 
1 1 1  -35   15    8 o   38.598   3.1643   16.246   1.7044   14.727   3.5912   17.618   3.2440   36.564   4.9108   40.632   3.9920 -4.068413 6.328680 
1 1 1  -35   15    9 o   25.910   3.7891   7.6699   1.0236   7.5233   3.6925   7.7261   1.4162   24.413   7.1241   27.407   2.5837 -2.993841 7.578162 
1 1 1  -35   15   10 o   44.811   2.9891   19.804   1.5400   27.528   5.2746   16.620   2.1750   49.493   5.3286   40.130   2.7099 9.363464 5.978139 
1 1 1  -35   15   11 o   25.909   4.1098   7.7691   1.2473   8.0241   4.0458   7.6554   1.8033   24.816   7.5108   27.001   3.3392 -2.185488 8.219683 
1 1 1  -35   15   12 o   30.778   2.9927   10.043   1.2022   11.351   3.2072   9.2590   1.9231   31.850   5.0348   29.707   3.2367 2.142725 5.985494 
1 1 1  -35   15   13 o   21.641   3.4562   5.3889   1.0349   4.7155   2.0306   6.0887   2.1105   20.143   5.0463   23.139   4.7239 -2.996084 6.912354 
1 1 1  -35   15   14 o   34.645   2.1225   12.563   1.0147   12.091   2.2856   12.939   1.8248   33.871   3.3740   35.418   2.5760 -1.547630 4.244926 
1 1 1  -35   15   15 o   32.276   2.6826   11.278   1.1788   10.067   2.6604   12.242   2.1166   30.348   4.3831   34.205   3.0940 -3.856461 5.365102 
1 1 1  -35   15   16 o   74.007   1.7925   56.333   1.8567   60.405   4.1257   53.001   3.3761   76.257   2.7051   71.758   2.3524 4.498779 3.584941 
1 1 1  -35   15   17 o   24.967   2.8342   7.3731   0.8890   3.9352   1.8801   10.457   1.6865   18.233   5.0055   31.701   2.6601 -13.46723 5.668431 
1 1 1  -35   15   18 f   31.552   2.5853   10.750   1.1532   10.872   2.3470   10.632   2.2671   31.698   3.7022   31.405   3.6095 0.2923260 5.170513 
1 1 1  -35   15   19 o   34.406   2.2119   12.519   1.0722   11.035   2.0244   14.190   2.2794   32.238   3.1398   36.574   3.1162 -4.335251 4.423709 
1 1 1  -35   15   20 o   12.402   3.7463   0.8391   1.1618   0.9339   2.4361   0.7526   2.2211   12.699   5.4211   12.105   5.1722 0.5942106 7.492673 
1 1 1  -35   15   21 o   47.370   2.0129   23.952   1.3200   20.957   2.8232   26.582   2.4791   44.233   3.1912   50.506   2.4542 -6.273312 4.025825 
1 1 1  -35   15   22 o   45.741   2.1099   22.263   1.3645   22.266   2.6972   22.260   2.7617   45.779   2.9459   45.703   3.0214 0.7597733E-01 4.219856 
1 1 1  -35   15   23 o   35.716   2.2681   13.945   1.1195   15.799   2.1228   11.876   2.3685   38.614   2.7487   32.818   3.6086 5.796585 4.536191 
1 1 1  -35   15   24 o   18.665   4.1672   4.6401   1.2244   4.7739   2.6880   4.5281   2.2487   18.687   6.1810   18.643   5.5909 0.4418564E-01 8.334435 
1 1 1  -35   15   25 o   10.058   3.1046  -0.0191   0.8258  -1.0691   1.4223   1.4346   1.9692   7.7129   3.6188   12.403   5.0458 -4.690338 6.209290 
1 1 1  -35   16    1 o   24.634   3.2877   6.8053   1.1089   8.2975   2.1965   5.2838   2.2395   27.899   3.9364   21.369   5.2669 6.530832 6.575415 
1 1 1  -35   16    2 o   46.053   2.3077   22.085   1.4849   23.083   3.2993   21.267   2.7003   46.832   3.5225   45.274   2.9822 1.558853 4.615330 
1 1 1  -35   16    3 o   32.436   2.7366   11.181   1.2478   11.222   2.6604   11.145   2.3501   32.369   4.1094   32.503   3.6152 -0.1336517 5.473266 
1 1 1  -35   16    4 o   59.463   2.0122   36.878   1.6687   31.672   3.4468   41.764   3.2348   55.158   3.1245   63.768   2.5364 -8.610687 4.024372 
1 1 1  -35   16    5 o   16.085   3.9780   2.8050   1.1181   2.8416   2.2180   2.7679   2.2548   16.147   5.6068   16.024   5.6445 0.1224480 7.955925 
1 1 1  -35   16    6 o   51.112   2.4330   27.352   1.7518   29.261   3.7509   25.679   3.2870   52.695   3.5591   49.530   3.3183 3.164989 4.866001 
1 1 1  -35   16    7 f   16.123   4.1705   2.7211   1.2349   2.9645   2.6573   2.5098   2.3071   16.671   6.1017   15.575   5.6869 1.095675 8.340947 
1 1 1  -35   16    8 o   39.835   2.5114   16.771   1.3165   16.524   3.3208   16.933   2.1811   39.153   4.2409   40.518   2.6915 -1.365688 5.022877 
1 1 1  -35   16    9 o   36.427   3.8133   17.172   1.2907   10.196   4.1779   20.291   1.8678   28.237   7.3337   44.616   2.0931 -16.37918 7.626546 
1 1 1  -35   16   10 o   12.967   4.2175  -1.1942   1.7193  -1.0813   4.1226  -1.2749   2.9491   14.102   6.4529   11.832   5.4324 2.269919 8.435056 
1 1 1  -35   16   11 o   17.714   4.3328   3.4200   1.2755   2.2886   4.1103   3.9291   1.8493   16.972   7.1340   18.456   4.9193 -1.483925 8.665687 
1 1 1  -35   16   12 o   58.924   2.3785   37.146   1.6952   34.674   4.8015   38.495   2.6204   56.474   4.2511   61.374   2.1348 -4.899250 4.756999 
1 1 1  -35   16   13 o   41.975   2.0350   18.390   1.1469   17.839   2.7709   18.779   1.9569   41.143   3.3675   42.807   2.2857 -1.664139 4.069904 
1 1 1  -35   16   14 o   32.400   2.7075   11.405   1.1959   15.090   2.4484   7.8858   2.3378   37.910   3.2292   26.891   4.3468 11.01905 5.415026 
1 1 1  -35   16   15 o   40.583   2.2631   17.897   1.2277   11.824   2.4975   23.768   2.4146   33.193   3.7621   47.973   2.5166 -14.78019 4.526226 
1 1 1  -35   16   16 o   36.574   2.2958   14.165   1.1787   14.128   2.2057   14.208   2.5313   36.667   3.0077   36.480   3.4694 0.1869545 4.591665 
1 1 1  -35   16   17 o   43.684   1.8702   19.948   1.1428   23.925   2.3470   16.174   2.2272   48.073   2.4411   39.295   2.8340 8.778545 3.740356 
1 1 1  -35   16   18 o   17.852   3.4937   3.7118   0.8936   4.6817   2.1135   3.0013   1.5483   19.659   5.2676   16.046   4.5909 3.613716 6.987378 
1 1 1  -35   16   19 o   18.227   3.8801   4.1144   1.1118   5.0872   2.1873   3.1089   2.2610   20.356   5.3154   16.098   5.6540 4.258694 7.760252 
1 1 1  -35   16   20 o   19.427   4.0264   4.8664   1.2089   3.8984   2.5897   5.7139   2.2671   17.402   6.0569   21.452   5.3067 -4.049206 8.052777 
1 1 1  -35   16   21 o   11.960   3.3067   0.5853   0.8702  -1.1766   1.4807   3.0966   2.1105   7.9078   3.7070   16.012   5.4768 -8.103939 6.613447 
1 1 1  -35   16   22 o   49.183   2.0223   25.775   1.3933   24.693   2.9676   26.733   2.6266   47.960   3.0938   50.406   2.6054 -2.446045 4.044683 
1 1 1  -35   16   23 o   29.250   2.7805   9.5911   1.1444   8.2483   2.1934   11.056   2.3931   27.006   4.0610   31.495   3.7992 -4.488821 5.561074 
1 1 1  -35   16   24 o   11.830   3.3279   1.2268   0.8503   0.6605   1.7480   1.7633   1.6558   10.898   4.6199   12.761   4.7913 -1.862783 6.655867 
1 1 1  -35   17    1 o   26.413   3.9093   8.4034   1.4493   4.8384   3.0689   11.594   2.7464   20.013   6.6044   32.813   4.1849 -12.79927 7.818690 
1 1 1  -35   17    2 o   14.869   4.1478   1.8899   1.2953   1.4223   2.6665   2.3316   2.5190   14.280   5.8508   15.457   5.8811 -1.176965 8.295680 
1 1 1  -35   17    3 o   17.527   3.9519   3.4948   1.0863   3.0689   1.9354   4.0397   2.4760   16.479   5.2342   18.576   5.9224 -2.097605 7.903857 
1 1 1  -35   17    4 o   21.254   4.0778   5.1764   1.3316   8.3927   2.9737   2.5682   2.4115   26.746   5.7251   15.762   5.8084 10.98406 8.155662 
1 1 1  -35   17    5 o   25.224   3.3795   7.0879   1.1802   7.9995   2.4299   6.2269   2.2948   27.126   4.4791   23.322   5.0619 3.803722 6.759040 
1 1 1  -35   17    6 o   21.464   4.2013   5.4785   1.3121   6.0826   2.8355   4.9582   2.4422   22.457   6.1393   20.470   5.7370 1.986626 8.402575 
1 1 1  -35   17    7 o   36.369   2.8126   14.349   1.3956   12.466   3.0966   15.895   2.5405   33.774   4.5842   38.963   3.2602 -5.189342 5.625290 
1 1 1  -35   17    8 o   52.291   2.4459   29.347   1.5480   26.898   4.3530   30.698   2.4023   49.765   4.3736   54.817   2.1912 -5.051765 4.891773 
1 1 1  -35   17    9 o   14.442   4.2236   1.3592   1.1997   3.3331   3.6987   0.4116   1.7756   17.857   7.0426   11.027   4.6645 6.830180 8.447189 
1 1 1  -35   17   10 o   16.357   4.1764   2.6968   1.1339   1.7787   4.0028   3.0597   1.5821   16.313   6.9559   16.401   4.6242 -0.8794212E-01 8.352727 
1 1 1  -35   17   11 f   38.898   3.5741   17.338   1.4182   16.085   4.6694   17.885   2.0367   36.101   6.7180   41.696   2.4424 -5.595020 7.148243 
1 1 1  -35   17   12 f   13.590   3.8143   1.5109   1.0297   1.7449   2.7402   1.3701   1.6497   14.730   5.9671   12.451   4.7528 2.278583 7.628569 
1 1 1  -35   17   13 o   13.054   3.6037   1.3484   0.9891   0.5622   2.0613   2.0736   1.9016   11.881   5.0258   14.227   5.1661 -2.345648 7.207442 
1 1 1  -35   17   14 o   10.256   2.5760  -0.5084   0.6925  -3.8891   1.5114   2.3501   1.2780   6.0286   3.0122   14.484   4.1796 -8.455435 5.151974 
1 1 1  -35   17   15 o   19.597   3.3472   4.4875   1.0215   2.0429   2.1228   6.7553   1.9692   14.257   5.4062   24.937   3.9482 -10.68058 6.694414 
1 1 1  -35   17   16 o   55.887   1.7610   32.302   1.3888   35.577   2.9092   29.310   2.6573   58.599   2.4823   53.176   2.4986 5.423107 3.522031 
1 1 1  -35   17   17 o   15.591   3.8063   2.8155   1.0220   2.7187   2.0767   2.9092   2.0122   15.400   5.4177   15.781   5.3478 -0.3805008 7.612524 
1 1 1  -35   17   18 o   23.269   3.2337   6.2658   1.0319   6.8659   1.9415   5.5849   2.2026   25.032   3.8780   21.506   5.1758 3.526176 6.467489 
1 1 1  -35   17   19 o   22.561   3.0153   5.7945   0.9201   6.0180   2.1105   5.6218   1.6312   22.428   4.8426   22.694   3.5939 -0.2663841 6.030544 
1 1 1  -35   17   20 o   38.863   2.4351   16.348   1.3375   16.199   2.7187   16.494   2.6327   38.622   3.5196   39.104   3.3662 -0.4821281 4.870249 
1 1 1  -35   17   21 o   21.635   3.8365   5.8585   1.1727   5.7692   2.3501   5.9474   2.3409   21.435   5.4643   21.835   5.3867 -0.3994198 7.672980 
1 1 1  -35   17   22 o   39.631   2.1595   16.773   1.2040   14.521   2.2456   19.375   2.5958   36.780   3.0528   42.482   3.0552 -5.702148 4.319026 
1 1 1  -35   17   23 o   44.452   2.1310   21.399   1.2824   19.787   2.9737   22.622   2.2548   42.431   3.5041   46.473   2.4260 -4.041573 4.261962 
1 1 1  -35   17   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -35   18    1 o   73.063   1.9029   55.164   1.9657   55.287   3.9844   55.044   3.8799   73.114   2.7248   73.012   2.6570 0.1012497 3.805829 
1 1 1  -35   18    2 o   55.694   1.9069   32.241   1.4754   29.983   3.2133   34.158   2.7279   53.672   2.9934   57.715   2.3633 -4.042747 3.813892 
1 1 1  -35   18    3 o   35.741   2.6901   13.523   1.3487   14.902   2.9798   12.383   2.4637   37.281   3.9965   34.201   3.6019 3.079697 5.380112 
1 1 1  -35   18    4 o   39.285   2.7463   16.619   1.4950   14.961   3.2256   18.051   2.7863   37.129   4.3438   41.442   3.3617 -4.312950 5.492683 
1 1 1  -35   18    5 o   22.793   3.7655   6.0546   1.2203   3.9199   2.3101   8.4449   2.5866   18.286   5.7044   27.299   4.9169 -9.013252 7.530981 
1 1 1  -35   18    6 o   51.324   2.2370   27.675   1.6019   25.986   3.4437   29.144   2.9952   49.624   3.4698   53.024   2.8244 -3.399269 4.473996 
1 1 1  -35   18    7 o   30.987   4.1590   10.928   1.6729   14.319   4.3407   8.8013   2.7218   34.244   6.5724   27.730   5.0983 6.513798 8.317977 
1 1 1  -35   18    8 o   54.117   2.6622   30.642   1.6511   32.993   5.2654   29.568   2.4054   54.494   4.8312   53.740   2.2380 0.7538033 5.324382 
1 1 1  -35   18    9 o   29.071   3.9403   9.9836   1.2943   9.2805   3.9844   10.322   1.9169   26.711   7.2666   31.431   3.0494 -4.719952 7.880520 
1 1 1  -35   18   10 o   11.861   3.8828  -0.6808   1.2368  -1.4930   4.1933  -0.3410   1.7541   13.838   6.4024   9.8830   4.3946 3.955402 7.765500 
1 1 1  -35   18   11 o   18.653   4.6323   3.8250   1.2961   5.4682   4.2824   3.1119   1.8586   20.818   7.7273   16.488   5.1111 4.329845 9.264685 
1 1 1  -35   18   12 o   16.367   4.5340   2.4922   1.2279   4.3868   4.3284   1.7418   1.7142   19.420   7.6314   13.313   4.8980 6.106953 9.067986 
1 1 1  -35   18   13 o   26.986   2.7509   7.8454   1.0498   7.9012   2.1166   7.7906   2.0828   27.072   3.9093   26.900   3.8714 0.1713104 5.501796 
1 1 1  -35   18   14 o   20.967   3.1642   5.0334   0.9070   5.2562   1.7142   4.7831   1.9261   21.670   4.1042   20.263   4.8171 1.407154 6.328404 
1 1 1  -35   18   15 o   13.252   3.7562   1.4416   1.0769   1.9415   2.2057   0.9646   2.1043   14.107   5.4682   12.396   5.1512 1.711076 7.512368 
1 1 1  -35   18   16 o   13.287   3.1527   1.4546   0.7344   3.9260   1.9292  -0.0645   1.1858   18.112   5.1063   8.4629   3.6992 9.649093 6.305448 
1 1 1  -35   18   17 o   65.440   1.8809   44.722   1.7217   44.596   3.7509   44.830   3.1826   65.115   2.8802   65.764   2.4197 -0.6483459 3.761728 
1 1 1  -35   18   18 o   14.262   3.6572   2.1958   0.9872   3.0290   1.8893   1.2841   2.0675   15.874   5.1819   12.651   5.1623 3.222413 7.314490 
1 1 1  -35   18   19 o   16.335   3.8646   3.1230   1.1489   1.2964   2.3593   4.8568   2.2395   13.042   5.4392   19.628   5.4913 -6.585426 7.729116 
1 1 1  -35   18   20 o   17.809   3.4943   3.8179   0.9051   4.1810   1.9661   3.5082   1.6773   18.484   5.1368   17.135   4.7384 1.348618 6.988507 
1 1 1  -35   18   21 o   13.561   3.7332   1.8846   0.9967   1.7572   2.6173   1.9630   1.6097   13.871   5.7533   13.250   4.7589 0.6212292 7.466384 
1 1 1  -35   18   22 o   18.385   3.6358   4.2396   0.9860   3.7693   1.9476   4.7217   1.9968   17.305   5.2059   19.464   5.0769 -2.159161 7.271660 
1 1 1  -35   18   23 o   15.120   3.6405   2.7957   0.9313   2.5190   2.2641   2.9891   1.5821   14.602   5.5698   15.637   4.6896 -1.034767 7.281087 
1 1 1  -35   19    1 o   49.508   2.3560   25.832   1.6481   24.530   3.2840   27.144   3.3085   48.198   3.4068   50.818   3.2553 -2.620533 4.711993 
1 1 1  -35   19    2 o   37.168   2.2291   14.429   1.1534   14.930   2.5897   14.027   2.0797   37.583   3.4453   36.753   2.8294 0.8304863 4.458183 
1 1 1  -35   19    3 o   12.456   3.7962  -0.0326   1.2476   1.9415   2.7341  -1.6896   2.2948   14.997   6.0076   9.9164   4.6425 5.080215 7.592381 
1 1 1  -35   19    4 o   15.174   4.1046   1.6115   1.3793  -0.9646   2.7771   4.1533   2.7402   11.700   5.3333   18.647   6.2407 -6.946587 8.209179 
1 1 1  -35   19    5 o   60.612   2.0342   38.199   1.7388   38.127   3.6280   38.265   3.3393   60.456   3.0006   60.769   2.7475 -0.3129349 4.068438 
1 1 1  -35   19    6 o   22.270   4.1850   6.0480   1.3602   4.9582   2.9153   7.0011   2.5498   20.087   6.4285   24.454   5.3600 -4.366976 8.369905 
1 1 1  -35   19    7 o   74.124   2.9566   60.303   2.0188   57.403   7.9718   61.286   2.7034   70.528   5.6516   77.721   1.7391 -7.193291 5.913118 
1 1 1  -35   19    8 o   25.112   3.3774   6.7463   1.0378   8.5402   3.0505   5.8214   1.5729   26.719   5.8680   23.505   3.3458 3.214476 6.754807 
1 1 1  -35   19    9 o   13.041   3.7642  -0.1903   1.2752  -5.9382   4.1533   2.3562   1.8401   11.315   5.5295   14.768   5.1089 -3.452777 7.528391 
1 1 1  -35   19   10 o   25.808   4.2777   8.0172   1.3217   7.5325   4.3346   8.2299   1.9016   23.685   7.8490   27.932   3.4040 -4.246876 8.555355 
1 1 1  -35   19   11 o   15.831   4.5542   2.1303   1.2763   3.7140   4.5588   1.5145   1.7725   18.744   7.6600   12.919   4.9280 5.825941 9.108311 
1 1 1  -35   19   12 o   31.517   3.9458   10.654   1.3673   14.847   4.7124   8.9395   1.9261   33.949   7.1634   29.084   3.3113 4.864754 7.891688 
1 1 1  -35   19   13 o   17.396   3.7959   3.3398   1.0783   5.8675   2.5068   1.4316   1.8924   21.947   5.6717   12.846   5.0465 9.100666 7.591787 
1 1 1  -35   19   14 o   30.172   2.3923   9.7209   1.0184   9.0132   2.0398   10.426   2.0337   28.998   3.5171   31.346   3.2439 -2.347773 4.784634 
1 1 1  -35   19   15 o   9.5688   2.9223   0.1286   0.7137   0.2765   1.2687  -0.0614   1.6312   9.3252   3.9437   9.8124   4.3135 -0.4872446 5.844557 
1 1 1  -35   19   16 o   36.194   2.5111   13.971   1.2566   15.458   2.9368   12.859   2.1965   37.583   3.9071   34.804   3.1555 2.778511 5.022222 
1 1 1  -35   19   17 o   29.988   2.7243   9.9454   1.1351   8.9948   2.4238   10.783   2.1350   28.315   4.2801   31.661   3.3717 -3.346331 5.448682 
1 1 1  -35   19   18 o   26.498   3.1044   8.1508   1.1004   11.158   2.3101   5.4159   2.1012   31.928   3.6177   21.068   5.0458 10.86028 6.208746 
1 1 1  -35   19   19 o   15.075   3.8916   2.5656   1.1048   1.8248   2.3685   3.2133   2.0705   13.896   5.5813   16.255   5.4248 -2.358325 7.783238 
1 1 1  -35   19   20 o   33.070   2.1550   11.693   1.0076   11.910   2.0060   11.474   2.0244   33.410   3.0021   32.730   3.0926 0.6804047 4.310086 
1 1 1  -35   19   21 o   12.476   3.5527   1.3626   0.9382   0.9923   2.4576   1.5913   1.5176   12.630   5.4200   12.321   4.5947 0.3089705 7.105453 
1 1 1  -35   19   22 o   20.627   2.8955   5.0207   0.8133   3.7233   1.7326   6.1686   1.5329   17.393   4.8183   23.860   3.2124 -6.466307 5.790989 
1 1 1  -35   19   23 f   15.714   4.1966   2.4593   1.0611   7.1731   3.6680   0.5407   1.4930   21.306   7.2203   10.123   4.2794 11.18301 8.393209 
1 1 1  -35   20    1 o   35.694   2.9014   13.897   1.4201   12.463   3.1488   15.074   2.5866   33.597   4.6861   37.790   3.4223 -4.193192 5.802742 
1 1 1  -35   20    2 o   55.628   2.2236   32.018   1.7305   38.394   3.8984   26.929   3.1119   60.485   3.2226   50.770   3.0647 9.714848 4.447205 
1 1 1  -35   20    3 o   36.870   2.7758   14.488   1.4353   16.202   3.1826   13.081   2.6143   38.720   4.1097   35.021   3.7324 3.699207 5.551676 
1 1 1  -35   20    4 o   33.675   3.1812   12.463   1.4969   12.021   3.2225   12.847   2.7955   32.834   4.9074   34.516   4.0496 -1.682701 6.362492 
1 1 1  -35   20    5 o   19.477   3.9792   4.3861   1.1826   6.4235   2.6604   2.7556   2.1289   23.163   5.7597   15.790   5.4920 7.373666 7.958474 
1 1 1  -35   20    6 o   42.112   2.6278   19.073   1.5376   16.423   3.2164   21.501   2.9460   38.980   4.1257   45.244   3.2557 -6.264023 5.255554 
1 1 1  -35   20    7 o   25.487   4.0224   8.5033   1.3059   4.3684   4.0827   10.448   1.9200   19.333   7.4507   31.642   3.0340 -12.30892 8.044749 
1 1 1  -35   20    8 o   68.612   2.5708   50.437   2.0732   48.488   6.1624   51.425   3.1242   66.324   4.6457   70.900   2.2032 -4.576431 5.141675 
1 1 1  -35   20    9 o   17.996   4.0543   3.5046   1.0467   5.6771   3.0812   2.3869   1.5852   21.318   6.5754   14.673   4.7447 6.645169 8.108537 
1 1 1  -35   20   10 o   19.624   4.6389   4.2705   1.2244   6.3683   4.5803   3.5051   1.6712   21.787   8.0073   17.462   4.6863 4.324625 9.277849 
1 1 1  -35   20   11 o   29.745   3.9871   9.4369   1.3725   14.331   4.5466   7.3206   1.9661   33.399   7.0279   26.090   3.7678 7.308771 7.974221 
1 1 1  -35   20   12 o   16.259   4.7490   2.4442   1.7568   2.6696   3.9168   2.2610   3.1857   16.828   7.0125   15.689   6.4060 1.139152 9.497986 
1 1 1  -35   20   13 o   11.461   3.1907   0.1508   0.8467   2.8078   1.9999  -1.8002   1.4684   15.608   5.3314   7.3142   3.5068 8.293953 6.381377 
1 1 1  -35   20   14 o   22.077   3.5786   5.8483   1.0923   5.0319   2.3808   6.5403   2.0183   20.180   5.6672   23.974   4.3714 -3.793930 7.157280 
1 1 1  -35   20   15 o   13.261   3.0925   0.9518   0.8179  -1.4592   1.3855   4.4267   1.9968   7.3329   3.4840   19.190   5.1102 -11.85666 6.184905 
1 1 1  -35   20   16 o   17.976   3.5001   3.8512   1.0806   1.0445   2.4177   6.1194   1.9538   12.896   5.4484   23.055   4.3950 -10.15919 7.000130 
1 1 1  -35   20   17 o   41.157   1.9312   17.860   1.1191   20.251   2.2948   15.584   2.1842   43.937   2.6114   38.377   2.8457 5.560925 3.862347 
1 1 1  -35   20   18 o   14.967   3.7104   2.5731   0.9930   1.8125   2.0029   3.3208   1.9692   13.441   5.2106   16.493   5.2838 -3.052098 7.420895 
1 1 1  -35   20   19 o   9.5955   3.1046  -0.6474   0.9183  -1.1981   2.2702  -0.2734   1.5421   10.025   4.6660   9.1655   4.0967 0.8599749 6.209281 
1 1 1  -35   20   20 o   23.215   3.4296   6.5091   1.0874   5.9843   2.0644   7.0932   2.2979   22.257   4.7753   24.172   4.9239 -1.915186 6.859194 
1 1 1  -35   20   21 o   19.309   3.7894   4.8588   1.1426   3.1519   2.6388   6.1624   2.0152   15.893   6.0273   22.726   4.5945 -6.833204 7.578792 
1 1 1  -35   20   22 o   13.209   3.7583   1.6525   1.0978   2.5467   2.2395   0.7926   2.1535   14.617   5.5499   11.802   5.0693 2.814982 7.516538 
1 1 1  -35   21    1 o   24.924   3.7596   7.1343   1.2697   8.9702   2.9215   5.7231   2.2456   27.686   5.4708   22.163   5.1582 5.522789 7.519132 
1 1 1  -35   21    2 o   31.126   3.2007   10.623   1.4061   11.661   2.9338   9.6676   2.7003   32.601   4.4996   29.652   4.5534 2.948975 6.401495 
1 1 1  -35   21    3 o   23.296   3.7496   6.4260   1.3824   2.0951   2.7802   10.709   2.7494   15.276   6.0801   31.315   4.3900 -16.03870 7.499292 
1 1 1  -35   21    4 o   36.999   2.6964   14.351   1.3782   17.277   3.2901   12.242   2.3716   39.981   4.1146   34.016   3.4860 5.965645 5.392751 
1 1 1  -35   21    5 o   16.889   4.0582   2.9460   1.2223   1.0045   2.2026   5.3668   2.7464   12.812   5.2937   20.965   6.1523 -8.152600 8.116320 
1 1 1  -35   21    6 o   17.346   4.4822   2.9141   1.1601   6.2362   4.0735   1.5913   1.6220   21.829   7.5965   12.863   4.7594 8.966245 8.964323 
1 1 1  -35   21    7 o   52.536   2.7353   27.832   1.5418   34.428   5.5695   25.307   2.1320   55.326   5.0334   49.747   2.1428 5.578915 5.470521 
1 1 1  -35   21    8 o   12.438   4.1499  -2.1199   1.7829  -1.8770   4.4452  -2.2825   2.9768   13.873   6.4848   11.003   5.1801 2.870528 8.299719 
1 1 1  -35   21    9 o   32.876   3.5153   13.034   1.2044   10.107   3.6772   14.460   1.7910   28.286   6.6119   37.466   2.3901 -9.179770 7.030675 
1 1 1  -35   21   10 o   18.135   4.2080   3.8753   1.1765   4.1042   3.3423   3.7509   1.8155   18.383   6.8261   17.886   4.9227 0.4969292 8.415926 
1 1 1  -35   21   11 o   15.762   4.5979   1.8799   1.2286   6.0518   4.7124   0.4086   1.6620   20.905   8.0175   10.620   4.5036 10.28515 9.195813 
1 1 1  -35   21   12 o   39.279   3.0052   15.001   1.3586   24.223   4.8169   11.379   1.8924   45.617   5.2798   32.942   2.8722 12.67461 6.010453 
1 1 1  -35   21   13 o   27.839   2.6453   8.2970   1.0246   10.807   2.3071   6.2915   1.8432   31.634   3.6465   24.043   3.8331 7.590939 5.290524 
1 1 1  -35   21   14 o   23.728   3.4090   6.4955   1.1262   9.3727   2.5006   4.1380   2.0490   28.993   4.3125   18.464   5.2809 10.52892 6.817976 
1 1 1  -35   21   15 o   19.366   3.2760   4.4088   0.9032   3.0106   1.7080   5.9781   1.9169   15.924   4.8924   22.808   4.3582 -6.883659 6.552037 
1 1 1  -35   21   16 o   25.574   3.2954   7.5826   1.1619   8.9364   2.5190   6.4235   2.1565   27.933   4.5090   23.215   4.8069 4.718042 6.590741 
1 1 1  -35   21   17 o   15.494   3.6672   2.8666   0.9413   2.8170   1.7480   2.9245   2.0398   15.375   4.9835   15.613   5.3812 -0.2382317 7.334331 
1 1 1  -35   21   18 o   37.808   2.3817   15.317   1.2603   16.844   2.8140   14.079   2.2825   39.324   3.5779   36.292   3.1446 3.032051 4.763439 
1 1 1  -35   21   19 o   12.106   3.1746   0.8184   0.8409  -1.2042   1.5421   3.2440   1.8493   8.0180   3.7630   16.193   5.1138 -8.175195 6.349115 
1 1 1  -35   21   20 o   41.449   2.2580   18.693   1.3063   16.408   2.7064   20.825   2.5252   38.671   3.4993   44.227   2.8548 -5.555717 4.516048 
1 1 1  -35   21   21 o   30.204   2.8100   10.401   1.1709   9.0685   2.5037   11.572   2.1995   27.888   4.4888   32.521   3.3818 -4.632214 5.620097 
1 1 1  -35   21   22 o   12.947   5.3836   0.0000   0.0000  ?   ?    1.5421   2.3009  ?   ?    12.947   5.3836      ?      ? 
1 1 1  -35   22    1 o   44.002   2.5284   20.659   1.5629   21.055   3.3608   20.315   2.9215   44.214   3.8006   43.791   3.3357 0.4228935 5.056812 
1 1 1  -35   22    2 o   13.569   3.8586   0.5219   1.3104   2.7617   2.0736  -3.3239   3.5604   15.666   5.4230   11.471   5.4904 4.195314 7.717123 
1 1 1  -35   22    3 o   32.189   2.9973   11.387   1.3167   10.810   3.0198   11.833   2.3347   31.025   4.8667   33.354   3.4999 -2.329414 5.994516 
1 1 1  -35   22    4 o   16.907   4.1165   2.9554   1.3572   0.3287   3.0843   5.0196   2.4238   13.455   5.9229   20.358   5.7184 -6.902835 8.232950 
1 1 1  -35   22    5 o   23.802   3.7996   6.7398   1.2617   8.5125   2.5928   5.0596   2.4576   27.202   4.9487   20.402   5.7670 6.799549 7.599173 
1 1 1  -35   22    6 o   17.521   4.4752   3.3116   1.1873   4.9551   4.1011   2.6419   1.6712   19.795   7.5121   15.247   4.8660 4.548622 8.950342 
1 1 1  -35   22    7 o   23.168   4.3697   6.4805   1.2478   6.4850   4.6080   6.4788   1.7111   21.674   8.0215   24.663   3.4689 -2.989666 8.739443 
1 1 1  -35   22    8 o   60.789   2.6188   37.856   1.7558   45.032   6.0549   34.926   2.4730   63.203   4.7901   58.376   2.1181 4.827045 5.237500 
1 1 1  -35   22    9 o   31.066   3.9442   10.772   1.2756   13.332   4.5496   9.7751   1.7725   31.592   7.3352   30.541   2.9019 1.050795 7.888396 
1 1 1  -35   22   10 o   24.449   3.9128   6.9410   1.1109   7.7967   3.6803   6.5710   1.5913   23.995   7.1437   24.902   3.1951 -0.9070034 7.825617 
1 1 1  -35   22   11 o   41.612   2.6828   18.372   1.3175   20.100   4.0458   17.538   1.9538   42.029   4.8131   41.195   2.3714 0.8343506 5.365611 
1 1 1  -35   22   12 o   28.683   3.5266   8.5410   1.2065   13.910   3.8953   6.1317   1.7480   33.556   6.0228   23.809   3.6708 9.747007 7.053295 
1 1 1  -35   22   13 o   29.352   2.3980   9.3492   0.9715   7.2315   1.9569   11.437   1.9292   25.756   3.7988   32.949   2.9276 -7.192490 4.796040 
1 1 1  -35   22   14 o   18.572   3.6387   4.2339   1.0070   3.4314   2.2610   4.8783   1.8155   16.736   5.6688   20.409   4.5635 -3.672941 7.277400 
1 1 1  -35   22   15 o   17.220   3.5648   3.6211   0.9231   3.8676   1.9016   3.3884   1.7940   17.747   5.0910   16.694   4.9913 1.053352 7.129649 
1 1 1  -35   22   16 o   40.890   2.2256   17.808   1.2810   19.366   2.7648   16.463   2.3869   42.456   3.2560   39.324   3.0350 3.132420 4.451158 
1 1 1  -35   22   17 o   30.888   2.4959   10.391   1.0833   9.6737   2.2395   11.062   2.0982   29.678   3.7729   32.097   3.2685 -2.418987 4.991774 
1 1 1  -35   22   18 o   10.967   3.4248  -0.0159   0.9392   1.8586   2.5866  -1.0844   1.4746   13.996   5.7532   7.9384   3.7174 6.057888 6.849659 
1 1 1  -35   22   19 o   39.041   2.2473   16.434   1.2266   16.767   2.6941   16.156   2.2518   39.155   3.4403   38.926   2.8923 0.2286797 4.494621 
1 1 1  -35   22   20 o   39.740   2.3258   17.291   1.2898   19.400   2.5037   15.050   2.6604   42.579   2.9400   36.900   3.6048 5.679199 4.651681 
1 1 1  -35   22   21 o   13.564   5.2394   0.0000   0.0000  ?   ?    2.0613   2.0214  ?   ?    13.564   5.2394      ?      ? 
1 1 1  -35   23    1 o   17.118   4.3227   3.2977   1.3050   5.2623   3.1334   1.8954   2.2364   20.158   6.6735   14.078   5.4960 6.080043 8.645310 
1 1 1  -35   23    2 o   40.266   2.4265   17.478   1.3563   14.666   2.8078   20.106   2.6235   36.800   3.8150   43.733   2.9995 -6.932808 4.852911 
1 1 1  -35   23    3 o   22.106   4.2511   6.0713   1.3569   6.7307   2.9368   5.5050   2.5221   23.084   6.2202   21.128   5.7963 1.956009 8.502276 
1 1 1  -35   23    4 o   28.460   3.5020   9.1752   1.3175   10.233   3.2256   8.4449   2.2272   29.094   5.7480   27.826   4.0020 1.267782 7.003940 
1 1 1  -35   23    5 o   11.733   3.7011  -0.4662   1.2853  -2.0951   3.0566   0.7158   2.2180   11.200   5.2661   12.265   5.2021 -1.065292 7.402234 
1 1 1  -35   23    6 o   16.436   4.1371   2.9670   1.1704   2.1381   3.6342   3.3608   1.7265   15.940   6.7045   16.933   4.8488 -0.9934063 8.274124 
1 1 1  -35   23    7 o   28.089   4.1559   9.6151   1.2069   9.4433   4.4083   9.6799   1.6620   25.717   7.8514   30.462   2.7279 -4.744766 8.311830 
1 1 1  -35   23    8 o   19.984   4.0242   4.8588   1.2247   2.6296   4.1257   5.7999   1.7418   16.829   7.1140   23.139   3.7639 -6.310171 8.048350 
1 1 1  -35   23    9 f   22.273   4.2928   6.2488   1.2712   4.8968   4.7278   6.7461   1.7388   19.454   7.8556   25.092   3.4647 -5.638248 8.585690 
1 1 1  -35   23   10 o   10.852   3.6774  -2.4902   1.4319  -5.7416   4.5527  -0.9984   2.0890   11.803   5.7730   9.9011   4.5568 1.901952 7.354749 
1 1 1  -35   23   11 o   17.726   4.0193   3.7632   1.0878   4.0151   2.9860   3.6188   1.7111   17.936   6.4775   17.517   4.7605 0.4191551 8.038689 
1 1 1  -35   23   12 o   37.628   2.8494   14.936   1.2659   17.870   3.9844   13.569   1.8555   39.171   5.0859   36.085   2.5710 3.086163 5.698788 
1 1 1  -35   23   13 o   48.604   1.9663   25.478   1.2693   21.188   2.9460   28.726   2.2303   44.403   3.3174   52.805   2.1118 -8.401161 3.932513 
1 1 1  -35   23   14 o   29.261   2.3218   9.2448   0.9561   8.1684   1.8954   10.340   1.9292   27.425   3.4556   31.097   3.1020 -3.671505 4.643675 
1 1 1  -35   23   15 o   25.186   3.2336   7.1947   1.0840   8.4388   2.6573   6.3375   1.8309   26.387   5.2209   23.985   3.8169 2.402712 6.467298 
1 1 1  -35   23   16 o   20.273   3.7917   5.0831   1.0821   5.0903   2.6266   5.0780   1.8401   19.758   6.0662   20.788   4.5507 -1.029886 7.583395 
1 1 1  -35   23   17 o   9.7320   3.0773  -0.6178   0.8715   1.0660   2.0091  -1.9077   1.5391   12.101   5.0312   7.3628   3.5447 4.738533 6.154505 
1 1 1  -35   23   18 o   23.201   3.6746   6.6714   1.1581   6.8598   2.6481   6.5249   2.0582   22.949   5.7708   23.453   4.5505 -0.5037136 7.349109 
1 1 1  -35   23   19 o   37.698   2.0809   15.240   1.1040   16.411   2.1688   14.027   2.2487   39.326   2.7575   36.070   3.1171 3.255814 4.161745 
1 1 1  -35   23   20 o   53.786   2.3760   0.0000   0.0000  ?   ?    30.330   2.5559  ?   ?    53.786   2.3760      ?      ? 
1 1 1  -35   24    1 o   22.420   4.0956   6.4012   1.4401   3.2502   3.0505   9.2191   2.7279   16.808   6.4493   28.033   5.0498 -11.22557 8.191115 
1 1 1  -35   24    2 o   16.347   4.0897   2.0406   1.5172   5.2500   2.4668  -3.0874   3.9414   20.559   5.7670   12.135   5.8005 8.424930 8.179466 
1 1 1  -35   24    3 o   42.966   2.3554   19.831   1.4112   17.034   2.9061   22.472   2.7433   39.723   3.6580   46.210   2.9683 -6.486637 4.710804 
1 1 1  -35   24    4 o   15.655   4.3581   2.3679   1.3953   4.1656   3.2993   1.0506   2.4177   18.283   6.7834   13.027   5.4734 5.255873 8.716237 
1 1 1  -35   24    5 o   16.697   4.3740   3.0086   1.2076   2.8907   4.3745   3.0536   1.6681   17.235   7.3076   16.159   4.8091 1.075794 8.748064 
1 1 1  -35   24    6 o   10.105   3.3416  -1.7333   1.2063  -2.9921   2.6941  -0.7127   2.1842   9.7751   4.7021   10.435   4.7494 -0.6601648 6.683277 
1 1 1  -35   24    7 o   28.033   3.8125   9.6445   1.1977   8.2913   3.6803   10.297   1.7756   24.724   7.0793   31.342   2.8327 -6.617783 7.624971 
1 1 1  -35   24    8 o   19.592   3.9064   4.6648   1.1640   1.9384   4.1626   5.7231   1.6159   16.105   6.9846   23.080   3.5007 -6.974194 7.812794 
1 1 1  -35   24    9 o   15.801   4.2433   2.4389   1.1929   0.9124   4.6571   2.9645   1.6036   15.678   7.0596   15.924   4.7102 -0.2454987 8.486652 
1 1 1  -35   24   10 o   29.397   4.4015   11.043   1.2765   10.402   4.9736   11.265   1.7172   25.931   8.4064   32.862   2.6128 -6.930874 8.803095 
1 1 1  -35   24   11 o   44.693   3.4099   21.731   1.5038   25.912   5.7969   20.266   2.0306   45.131   6.4223   44.256   2.2942 0.8749008 6.819781 
1 1 1  -35   24   12 o   15.316   4.5495   2.1351   1.2289   4.8875   4.7923   1.1858   1.6527   18.836   7.7970   11.797   4.6902 7.038928 9.098929 
1 1 1  -35   24   13 o   17.696   3.8356   3.9272   1.0804   3.0321   2.6819   4.5312   1.8094   15.930   6.0661   19.461   4.6958 -3.531202 7.671230 
1 1 1  -35   24   14 o   21.542   3.4323   5.5271   1.0201   6.3683   2.1688   4.7800   1.9261   23.136   4.8434   19.949   4.8647 3.186842 6.864655 
1 1 1  -35   24   15 o   16.223   3.3511   2.9193   0.9892   0.2826   2.0951   5.2777   1.8739   11.256   4.9186   21.189   4.5527 -9.933196 6.702259 
1 1 1  -35   24   16 o   41.949   2.1236   18.643   1.2449   20.828   2.8078   16.902   2.2364   43.961   3.1935   39.936   2.8000 4.024921 4.247154 
1 1 1  -35   24   17 o   8.9055   2.9505  -1.1509   0.8943  -0.7526   2.1228  -1.4408   1.5452   10.023   4.6048   7.7878   3.6904 2.235335 5.901069 
1 1 1  -35   24   18 o   33.889   2.4356   12.594   1.1563   12.263   2.4730   12.884   2.1719   33.224   3.7216   34.553   3.1429 -1.328835 4.871149 
1 1 1  -35   24   19 o   35.352   2.8155   0.0000   0.0000  ?   ?    13.336   1.9907  ?   ?    35.352   2.8155      ?      ? 
1 1 1  -35   25    1 o   14.627   4.0991   2.0912   1.2255   2.6880   2.8938   1.6527   2.1258   15.812   6.2315   13.442   5.3272 2.369950 8.198154 
1 1 1  -35   25    2 o   42.163   2.9765   20.238   1.6435   16.408   3.8308   23.117   2.8785   37.599   5.0943   46.728   3.0800 -9.128742 5.953014 
1 1 1  -35   25    3 o   14.104   4.0753   1.6122   1.3092   0.7772   2.6511   2.4269   2.5866   13.011   5.6074   15.197   5.9152 -2.186172 8.150645 
1 1 1  -35   25    4 o   19.670   4.8007   4.9718   1.5414   5.7907   4.1349   4.4851   2.4576   20.420   7.5904   18.920   5.8799 1.499849 9.601387 
1 1 1  -35   25    5 o   17.000   4.2879   3.1991   1.1200   3.2287   4.3254   3.1887   1.5114   17.438   7.3236   16.562   4.4621 0.8758926 8.575860 
1 1 1  -35   25    6 f   37.049   3.9799   16.669   1.3344   15.443   4.9889   17.117   1.8217   33.353   7.6394   40.744   2.2355 -7.391277 7.959781 
1 1 1  -35   25    7 o   11.093   3.6555  -1.4169   1.3975  -1.4408   2.7218  -1.3916   2.8723   10.919   5.0925   11.267   5.2458 -0.3480549 7.311091 
1 1 1  -35   25    8 o   13.578   4.1016   1.1844   1.2852   1.9323   3.4652   0.7434   2.0429   15.302   6.4967   11.854   5.0084 3.447428 8.203112 
1 1 1  -35   25    9 o   14.825   4.4865   1.7752   1.2396   3.8093   4.8261   1.0721   1.6681   17.993   7.6541   11.657   4.6831 6.336508 8.973061 
1 1 1  -35   25   10 o   37.126   4.1721   16.156   1.3883   18.933   5.5972   15.240   1.8463   35.983   7.9880   38.269   2.4122 -2.286774 8.344254 
1 1 1  -35   25   11 o   11.013   3.6200  -1.3705   1.2140  -6.9396   4.8814   0.4731   1.6159   11.573   5.7209   10.453   4.4370 1.120934 7.239911 
1 1 1  -35   25   12 o   20.815   4.9626   5.2214   1.3566   10.325   5.1149   3.3792   1.8463   24.980   8.5263   16.650   5.0807 8.330000 9.925266 
1 1 1  -35   25   13 f   39.192   2.0460   16.376   1.1158   14.303   2.3409   18.263   2.1320   36.564   3.2010   41.819   2.5490 -5.254948 4.091949 
1 1 1  -35   25   14 o   21.663   3.6715   5.4822   1.0480   7.6186   2.8017   4.2056   1.6742   24.453   5.8074   18.874   4.4937 5.579052 7.342948 
1 1 1  -35   25   15 o   10.821   3.2765  -0.3612   1.0068  -2.6358   2.0244   1.8893   2.0029   8.2069   3.9743   13.436   5.2102 -5.228737 6.552947 
1 1 1  -35   25   16 o   27.513   2.6858   8.4725   1.0340   9.4464   2.0244   7.4557   2.1135   29.388   3.4443   25.638   4.1219 3.750036 5.371532 
1 1 1  -35   25   17 o   11.192   3.2092  -0.6212   0.8791   3.3731   2.2548  -3.1734   1.4408   16.266   5.6527   6.1170   3.0400 10.14938 6.418315 
1 1 1  -35   25   18 o   37.450   2.7685   0.0000   0.0000  ?   ?    14.930   2.0736  ?   ?    37.450   2.7685      ?      ? 
1 1 1  -35   25   19 o   17.629   5.0364   0.0000   0.0000  ?   ?    3.9782   1.8647  ?   ?    17.629   5.0364      ?      ? 
1 1 1  -35   26    1 o   17.708   4.3809   3.9986   1.3415   4.0643   3.0628   3.9475   2.3869   17.749   6.5454   17.667   5.8246 0.8185196E-01 8.761716 
1 1 1  -35   26    2 o   19.480   4.4566   4.9256   1.3662   5.5880   3.2993   4.4575   2.3316   20.179   6.8479   18.781   5.7054 1.398596 8.913177 
1 1 1  -35   26    3 o   22.914   3.6996   6.3905   1.1650   6.2239   2.5467   6.5311   2.1473   22.245   5.6988   23.583   4.7194 -1.338285 7.399275 
1 1 1  -35   26    4 o   24.999   3.5590   7.5829   1.1199   6.5679   2.9553   8.2022   1.8033   22.323   6.3286   27.675   3.2579 -5.352461 7.117920 
1 1 1  -35   26    5 o   23.054   4.1640   7.0137   1.1752   5.0964   4.7032   7.6523   1.5667   19.202   7.8026   26.907   2.9114 -7.704626 8.328079 
1 1 1  -35   26    6 o   14.664   4.0226   1.9326   1.1442  -0.0492   4.2209   2.6696   1.5698   14.262   6.5276   15.066   4.7028 -0.8033876 8.045178 
1 1 1  -35   26    7 o   22.527   4.1769   6.1703   1.0987   7.1393   4.2332   5.8307   1.4838   21.716   7.7254   23.338   3.1789 -1.621960 8.353895 
1 1 1  -35   26    8 o   16.159   4.4719   2.5106   1.6308   5.4159   3.3178  -0.2980   3.2072   19.707   6.8560   12.610   5.7435 7.097307 8.943874 
1 1 1  -35   26    9 o   29.076   3.6062   9.2162   1.1712   13.197   3.9659   7.5479   1.6620   31.600   6.4980   26.551   3.1298 5.049711 7.212438 
1 1 1  -35   26   10 o   42.670   3.4831   19.688   1.4639   25.172   5.7569   17.818   1.9630   43.944   6.5503   41.396   2.3710 2.548355 6.966188 
1 1 1  -35   26   11 o   19.613   4.5140   3.9986   1.1036   10.076   4.3592   1.9384   1.4776   26.005   7.7814   13.222   4.5777 12.78382 9.028023 
1 1 1  -35   26   12 o   11.328   3.3571   0.7095   0.9063   1.1336   1.9077   0.3256   1.7265   12.143   4.9576   10.514   4.5280 1.629876 6.714218 
1 1 1  -35   26   13 o   24.165   2.7298   6.5547   0.9070   5.8921   1.8155   7.2161   1.8125   22.622   4.1691   25.708   3.5251 -3.085518 5.459692 
1 1 1  -35   26   14 o   18.668   3.4673   3.9902   0.9381   7.2407   2.4177   1.9292   1.5329   24.230   5.1444   13.106   4.6503 11.12372 6.934676 
1 1 1  -35   26   15 o   16.622   3.2618   3.3252   0.8095   4.2885   1.6927   2.4422   1.5514   18.911   4.5285   14.334   4.6957 4.576665 6.523569 
1 1 1  -35   26   16 o   14.493   3.9969   2.3456   1.1521   2.4392   2.8600   2.2825   1.9292   14.919   6.0770   14.067   5.1934 0.8520603 7.993863 
1 1 1  -35   26   17 o   15.859   5.0254   0.0000   0.0000  ?   ?    3.1427   1.7848  ?   ?    15.859   5.0254      ?      ? 
1 1 1  -35   26   18 o   10.720   4.6038   0.0000   0.0000  ?   ?    0.5652   1.7756  ?   ?    10.720   4.6038      ?      ? 
1 1 1  -35   27    1 o   11.183   3.6136  -0.7882   1.2942  -2.1228   3.0106   0.2181   2.2702   10.863   5.1491   11.504   5.0715 -0.6415482 7.227280 
1 1 1  -35   27    2 o   18.129   4.4821   4.3061   1.3991   4.9060   3.1764   3.8339   2.5006   18.940   6.6966   17.318   5.9591 1.621191 8.964126 
1 1 1  -35   27    3 o   20.216   4.0246   5.0198   1.5952  -0.6666   3.9844   8.8166   2.6604   13.415   6.2196   27.017   5.1096 -13.60206 8.049249 
1 1 1  -35   27    4 o   11.112   3.4404   0.0368   1.0206  -1.7295   2.9829   0.9554   1.5514   11.069   5.2037   11.156   4.5019 -0.8708096E-01 6.880860 
1 1 1  -35   27    5 o   41.194   3.2456   17.837   1.2951   23.568   5.2685   15.968   1.7172   43.098   6.1123   39.291   2.1853 3.806824 6.491174 
1 1 1  -35   27    6 o   17.420   4.4195   3.6301   1.2522   3.4959   4.6019   3.6803   1.7203   17.363   7.4326   17.477   4.7839 -0.1138916 8.839058 
1 1 1  -35   27    7 o   18.518   4.8137   3.6457   1.1486   9.2959   5.0842   1.9968   1.4838   23.696   8.4627   13.341   4.5903 10.35493 9.627472 
1 1 1  -35   27    8 o   15.263   4.3278   2.2559   1.1938   1.9569   4.7524   2.3562   1.5944   16.248   7.2290   14.277   4.7603 1.971295 8.655614 
1 1 1  -35   27    9 o   18.631   4.9263   3.8887   1.2309   8.2422   5.5081   2.6358   1.5852   22.284   8.6404   14.979   4.7349 7.304345 9.852697 
1 1 1  -35   27   10 o   29.740   4.5099   10.431   1.3442   14.300   5.3330   9.1269   1.7971   30.209   8.4812   29.271   3.0698 0.9386997 9.019718 
1 1 1  -35   27   11 o   29.582   4.6665   10.619   1.3728   14.589   5.6003   9.3297   1.8186   29.622   8.8109   29.541   3.0781 0.8146095E-01 9.333080 
1 1 1  -35   27   12 f   17.623   3.6048   3.8672   0.9500   3.6065   2.1504   4.0735   1.7019   16.857   5.5284   18.390   4.6275 -1.533442 7.209519 
1 1 1  -35   27   13 o   16.444   3.7517   3.1578   0.9439   5.2224   2.5221   1.9231   1.5084   19.824   5.9162   13.064   4.6151 6.759667 7.503367 
1 1 1  -35   27   14 o   10.228   3.0542   0.2645   0.8012  -0.8049   1.6466   1.2780   1.5606   8.7486   4.0339   11.708   4.5869 -2.959612 6.108375 
1 1 1  -35   27   15 o   19.198   4.4446   0.0000   0.0000  ?   ?    4.4022   1.6742  ?   ?    19.198   4.4446      ?      ? 
1 1 1  -35   27   16 o   14.443   5.1284   0.0000   0.0000  ?   ?    2.5252   1.8647  ?   ?    14.443   5.1284      ?      ? 
1 1 1  -35   28    1 o   20.683   4.3579   5.5323   1.3893   7.5448   3.0659   3.8646   2.5405   23.913   6.3158   17.453   6.0064 6.460052 8.715820 
1 1 1  -35   28    2 o   29.599   4.0059   11.445   1.5329   7.3544   3.6004   14.478   2.6696   22.784   7.1241   36.415   3.6655 -13.63099 8.011791 
1 1 1  -35   28    3 o   18.644   4.3554   3.9522   1.0332   6.2577   4.2301   3.2072   1.3670   20.623   7.6750   16.665   4.1197 3.958302 8.710764 
1 1 1  -35   28    4 o   19.393   3.4615   4.7270   1.0199   2.1166   2.8907   6.1501   1.5759   14.855   6.0899   23.931   3.2927 -9.076152 6.923090 
1 1 1  -35   28    5 o   20.901   3.9147   5.0828   1.0523   7.3021   3.1549   3.9721   1.5790   23.341   6.5137   18.462   4.3440 4.879343 7.829349 
1 1 1  -35   28    6 o   28.817   3.5018   8.5690   1.2189   15.246   4.0274   5.6709   1.7480   35.301   5.7043   22.334   4.0635 12.96734 7.003662 
1 1 1  -35   28    7 o   21.191   4.5525   5.4944   1.2047   6.7707   5.3914   5.1272   1.5514   20.684   8.3738   21.697   3.5751 -1.012548 9.104993 
1 1 1  -35   28    8 o   16.737   3.8338   3.1238   1.0378   0.1782   4.5035   4.0059   1.3486   14.616   6.7115   18.857   3.7079 -4.241355 7.667701 
1 1 1  -35   28    9 o   15.089   4.4058   2.1952   1.2212   2.4883   5.0289   2.1012   1.6128   16.583   7.4054   13.595   4.7753 2.987740 8.811525 
1 1 1  -35   28   10 o   22.367   4.4433   6.0323   1.1276   8.8842   4.7923   5.1548   1.4746   22.976   8.2152   21.758   3.3885 1.217787 8.886544 
1 1 1  -35   28   11 o   24.202   4.4812   7.3797   1.2022   9.5908   4.9766   6.6755   1.5852   23.542   8.3762   24.861   3.1880 -1.318861 8.962408 
1 1 1  -35   28   12 o   14.382   3.5183   2.2750   0.9542   0.6758   2.4945   3.2655   1.5452   12.301   5.3711   16.463   4.5460 -4.162345 7.036667 
1 1 1  -35   28   13 o   34.841   2.2267   12.441   1.0333   17.111   2.7832   9.6829   1.6435   39.446   3.5279   30.236   2.7178 9.210333 4.453363 
1 1 1  -35   28   14 o   7.1485   3.3859   0.0000   0.0000  ?   ?   -1.2534   1.2995  ?   ?    7.1485   3.3859      ?      ? 
1 1 1  -35   28   15 o   13.674   4.7448   0.0000   0.0000  ?   ?    2.2180   1.5882  ?   ?    13.674   4.7448      ?      ? 
1 1 1  -35   29    1 o   20.478   4.0688   5.5523   1.3120   3.5420   2.7832   7.3451   2.4822   16.623   6.2178   24.333   5.2499 -7.709673 8.137686 
1 1 1  -35   29    2 o   20.123   4.7981   4.9522   1.2467   9.0562   4.9889   3.5850   1.6620   23.036   8.3675   17.211   4.6980 5.824738 9.596115 
1 1 1  -35   29    3 o   16.029   4.0698   2.8611   1.1681   1.0230   4.2793   3.5512   1.6067   14.860   6.7249   17.198   4.5857 -2.338204 8.139584 
1 1 1  -35   29    4 o   11.885   3.8111   0.2334   1.0656  -1.0783   4.3622   0.6574   1.4100   13.501   6.3349   10.269   4.2387 3.231713 7.622162 
1 1 1  -35   29    5 o   30.211   4.4605   13.077   1.2105   9.8826   5.3606   14.008   1.5636   23.622   8.6644   36.800   2.1245 -13.17801 8.921093 
1 1 1  -35   29    6 o   15.518   4.1344   2.2428   1.3710   5.5112   2.9952  -0.5161   2.5283   19.898   6.5246   11.137   5.0798 8.761457 8.268884 
1 1 1  -35   29    7 o   10.697   3.6364  -3.0289   1.6107  -4.5650   3.1304  -1.4008   3.3178   9.6059   4.7236   11.788   5.5301 -2.182164 7.272823 
1 1 1  -35   29    8 o   21.388   3.9602   5.4388   1.0267   7.1485   3.5727   4.7493   1.4408   21.939   7.1259   20.836   3.4573 1.102837 7.920361 
1 1 1  -35   29    9 o   10.953   3.7351  -2.4944   1.5200  -6.1870   5.0473  -0.9032   2.1750   11.911   5.8708   9.9949   4.6191 1.916308 7.470122 
1 1 1  -35   29   10 o   16.965   4.5730   2.9106   1.0266   8.4265   4.6449   1.3455   1.3179   22.414   8.0805   11.515   4.2842 10.89900 9.145950 
1 1 1  -35   29   11 o   17.253   4.3183   3.5408   1.3040   1.4008   5.3883   4.2240   1.7203   15.819   7.2954   18.687   4.6226 -2.867139 8.636656 
1 1 1  -35   29   12 o   33.260   2.8263   0.0000   0.0000  ?   ?    11.784   1.8801  ?   ?    33.260   2.8263      ?      ? 
1 1 1  -35   29   13 o   27.304   3.2066   0.0000   0.0000  ?   ?    8.1070   1.7510  ?   ?    27.304   3.2066      ?      ? 
1 1 1  -35   29   14 o   16.702   4.7609   0.0000   0.0000  ?   ?    3.4836   1.6681  ?   ?    16.702   4.7609      ?      ? 
1 1 1  -35   30    1 o   17.589   4.2735   4.0152   1.2325   5.0227   3.1212   3.3577   2.0367   18.854   6.6409   16.324   5.3803 2.530659 8.546938 
1 1 1  -35   30    2 o   18.810   3.5345   4.4982   0.9332   2.6296   3.2717   5.2439   1.3056   15.470   6.4254   22.150   2.9471 -6.680053 7.069048 
1 1 1  -35   30    3 o   22.315   4.2759   5.7171   1.0098   9.2098   4.4575   4.6940   1.3056   23.757   7.9595   20.873   3.1275 2.884109 8.551901 
1 1 1  -35   30    4 f   12.745   3.9910   0.9782   0.9934   1.2902   4.4237   0.8878   1.2810   15.073   6.8284   10.418   4.1333 4.654047 7.981916 
1 1 1  -35   30    5 o   13.959   4.2325   1.6361   1.1542   3.2317   4.2670   1.0445   1.5821   16.619   7.1370   11.299   4.5517 5.320404 8.464969 
1 1 1  -35   30    6 o   19.092   4.4569   4.5709   1.1568   6.1041   4.6571   4.0643   1.5391   19.595   7.8445   18.589   4.2331 1.005840 8.913761 
1 1 1  -35   30    7 o   19.768   4.3231   4.8104   1.0632   5.3852   5.3975   4.6694   1.3240   18.748   8.0384   20.787   3.1848 -2.038755 8.646286 
1 1 1  -35   30    8 o   11.934   4.2217   0.0000   0.0000  ?   ?    1.5452   1.2626  ?   ?    11.934   4.2217      ?      ? 
1 1 1  -35   30    9 o   18.255   4.0049   0.0000   0.0000  ?   ?    3.8738   1.4223  ?   ?    18.255   4.0049      ?      ? 
1 1 1  -35   30   10 o   11.881   4.5387   0.0000   0.0000  ?   ?    1.4162   1.5053  ?   ?    11.881   4.5387      ?      ? 
1 1 1  -35   30   11 o   12.577   4.1999   0.0000   0.0000  ?   ?    1.8125   1.2411  ?   ?    12.577   4.1999      ?      ? 
1 1 1  -35   30   12 o   11.388   4.5482   0.0000   0.0000  ?   ?    1.1704   1.5606  ?   ?    11.388   4.5482      ?      ? 
1 1 1  -35   31    1 o   15.973   4.4885   0.0000   0.0000  ?   ?    3.0812   1.4930  ?   ?    15.973   4.4885      ?      ? 
1 1 1  -35   31    2 o   11.590   4.3610   0.0000   0.0000  ?   ?    1.3578   1.3732  ?   ?    11.590   4.3610      ?      ? 
1 1 1  -35   31    3 o   17.741   3.9852   0.0000   0.0000  ?   ?    3.6618   1.3793  ?   ?    17.741   3.9852      ?      ? 
1 1 1  -35   31    4 o   38.070   2.1464   0.0000   0.0000  ?   ?    15.037   1.6343  ?   ?    38.070   2.1464      ?      ? 
1 1 1  -35   31    5 o   33.699   2.5160   0.0000   0.0000  ?   ?    11.944   1.6957  ?   ?    33.699   2.5160      ?      ? 
1 1 1  -35   31    6 o   11.604   4.1588   0.0000   0.0000  ?   ?    1.4377   1.2288  ?   ?    11.604   4.1588      ?      ? 
1 1 1  -35   31    7 o   13.044   4.6059   0.0000   0.0000  ?   ?    1.9415   1.5022  ?   ?    13.044   4.6059      ?      ? 
1 1 1  -35   31    8 o   10.062   4.2337   0.0000   0.0000  ?   ?    0.5407   1.4500  ?   ?    10.062   4.2337      ?      ? 
1 1 1  -35   31    9 o   27.535   2.6720   0.0000   0.0000  ?   ?    8.0548   1.4715  ?   ?    27.535   2.6720      ?      ? 
1 1 1  -35   31   10 o   9.3339   4.0224   0.0000   0.0000  ?   ?    0.2642   1.3640  ?   ?    9.3339   4.0224      ?      ? 
1 1 1  -35   32    1 o   8.1248   3.6886   0.0000   0.0000  ?   ?   -0.4055   1.2995  ?   ?    8.1248   3.6886      ?      ? 
1 1 1  -35   32    2 o   11.866   4.2607   0.0000   0.0000  ?   ?    1.5483   1.2902  ?   ?    11.866   4.2607      ?      ? 
1 1 1  -35   32    3 o   20.205   3.6537   0.0000   0.0000  ?   ?    4.6633   1.4223  ?   ?    20.205   3.6537      ?      ? 
1 1 1  -35   32    4 o   8.3276   3.6899   0.0000   0.0000  ?   ?   -0.1137   1.2227  ?   ?    8.3276   3.6899      ?      ? 
1 1 1  -35   32    5 o   17.348   4.1930   0.0000   0.0000  ?   ?    3.5973   1.4408  ?   ?    17.348   4.1930      ?      ? 
1 1 1  -35   32    6 o   13.681   4.4473   0.0000   0.0000  ?   ?    2.2426   1.3916  ?   ?    13.681   4.4473      ?      ? 
1 1 1  -34    0    1 o   66.932   2.5021   45.343   3.3393   45.343   3.3393   45.343   3.3393   66.932   2.5021   66.932   2.5021 0.000000 0.000000 
1 1 1  -34    0    2 o   55.182   2.6914   30.941   2.9553   30.941   2.9553   30.941   2.9553   55.182   2.6914   55.182   2.6914 0.000000 0.000000 
1 1 1  -34    0    3 o   12.515   6.4362   2.4330   2.0337   2.4330   2.0337   2.4330   2.0337   12.515   6.4362   12.515   6.4362 0.000000 0.000000 
1 1 1  -34    0    4 o   7.6096   5.2035  -1.0568   2.3624  -1.0568   2.3624  -1.0568   2.3624   7.6096   5.2035   7.6096   5.2035 0.000000 0.000000 
1 1 1  -34    0    5 o   53.444   3.1556   29.212   3.3485   29.212   3.3485   29.212   3.3485   53.444   3.1556   53.444   3.1556 0.000000 0.000000 
1 1 1  -34    0    6 o   71.096   2.7855   51.275   3.9475   51.275   3.9475   51.275   3.9475   71.096   2.7855   71.096   2.7855 0.000000 0.000000 
1 1 1  -34    0    7 o   40.627   3.2623   17.047   2.6173   17.047   2.6173   17.047   2.6173   40.627   3.2623   40.627   3.2623 0.000000 0.000000 
1 1 1  -34    0    8 o   33.015   3.6016   11.468   2.3286   11.468   2.3286   11.468   2.3286   33.015   3.6016   33.015   3.6016 0.000000 0.000000 
1 1 1  -34    0    9 o   6.0690   4.2182  -1.1889   1.7050  -1.1889   1.7050  -1.1889   1.7050   6.0690   4.2182   6.0690   4.2182 0.000000 0.000000 
1 1 1  -34    0   10 o   89.416   2.5020   80.840   4.4667   80.840   4.4667   80.840   4.4667   89.416   2.5020   89.416   2.5020 0.000000 0.000000 
1 1 1  -34    0   11 o   6.8500   4.7576  -1.3763   2.1350  -1.3763   2.1350  -1.3763   2.1350   6.8500   4.7576   6.8500   4.7576 0.000000 0.000000 
1 1 1  -34    0   12 o   10.168   5.7975   1.4807   1.8186   1.4807   1.8186   1.4807   1.8186   10.168   5.7975   10.168   5.7975 0.000000 0.000000 
1 1 1  -34    0   13 o   17.428   6.6219   4.2947   2.1596   4.2947   2.1596   4.2947   2.1596   17.428   6.6219   17.428   6.6219 0.000000 0.000000 
1 1 1  -34    0   14 o   6.5336   4.4867  -0.9062   1.7971  -0.9062   1.7971  -0.9062   1.7971   6.5336   4.4867   6.5336   4.4867 0.000000 0.000000 
1 1 1  -34    0   15 o   10.410   6.1563   1.4500   2.1627   1.4500   2.1627   1.4500   2.1627   10.410   6.1563   10.410   6.1563 0.000000 0.000000 
1 1 1  -34    0   16 o   20.137   5.4802   5.0135   1.9046   5.0135   1.9046   5.0135   1.9046   20.137   5.4802   20.137   5.4802 0.000000 0.000000 
1 1 1  -34    0   17 o   10.722   6.2378   1.6435   2.1627   1.6435   2.1627   1.6435   2.1627   10.722   6.2378   10.722   6.2378 0.000000 0.000000 
1 1 1  -34    0   18 o   45.162   3.1637   21.098   2.8293   21.098   2.8293   21.098   2.8293   45.162   3.1637   45.162   3.1637 0.000000 0.000000 
1 1 1  -34    0   19 o   10.316   6.1687   1.4254   2.2118   1.4254   2.2118   1.4254   2.2118   10.316   6.1687   10.316   6.1687 0.000000 0.000000 
1 1 1  -34    0   20 o   13.806   6.7849   3.0996   2.2118   3.0996   2.2118   3.0996   2.2118   13.806   6.7849   13.806   6.7849 0.000000 0.000000 
1 1 1  -34    0   21 o   38.407   2.9995   15.329   2.2764   15.329   2.2764   15.329   2.2764   38.407   2.9995   38.407   2.9995 0.000000 0.000000 
1 1 1  -34    0   22 o   28.435   3.8070   8.7859   2.1043   8.7859   2.1043   8.7859   2.1043   28.435   3.8070   28.435   3.8070 0.000000 0.000000 
1 1 1  -34    0   23 o   27.411   3.5583   7.9042   1.9507   7.9042   1.9507   7.9042   1.9507   27.411   3.5583   27.411   3.5583 0.000000 0.000000 
1 1 1  -34    0   24 o   34.585   3.8301   12.902   2.5928   12.902   2.5928   12.902   2.5928   34.585   3.8301   34.585   3.8301 0.000000 0.000000 
1 1 1  -34    0   25 o   9.5344   6.1265   0.7680   2.5743   0.7680   2.5743   0.7680   2.5743   9.5344   6.1265   9.5344   6.1265 0.000000 0.000000 
1 1 1  -34    0   26 o   39.877   2.6943   16.518   2.1289   16.518   2.1289   16.518   2.1289   39.877   2.6943   39.877   2.6943 0.000000 0.000000 
1 1 1  -34    0   27 o   41.049   3.6701   18.066   2.9676   18.066   2.9676   18.066   2.9676   41.049   3.6701   41.049   3.6701 0.000000 0.000000 
1 1 1  -34    0   28 o   11.382   6.1222   2.2211   1.9016   2.2211   1.9016   2.2211   1.9016   11.382   6.1222   11.382   6.1222 0.000000 0.000000 
1 1 1  -34    0   29 o   10.504   6.1789   1.8125   2.1596   1.8125   2.1596   1.8125   2.1596   10.504   6.1789   10.504   6.1789 0.000000 0.000000 
1 1 1  -34    1    1 o   13.708   3.7556   1.0008   1.1342   2.4852   1.9476  -1.0691   2.7156   15.566   5.2614   11.851   5.3605 3.714458 7.511137 
1 1 1  -34    1    2 o   49.606   2.2018   25.305   1.5263   23.998   3.2809   26.441   2.8539   48.292   3.3969   50.920   2.8023 -2.627831 4.403678 
1 1 1  -34    1    3 o   53.929   1.8981   29.906   1.4219   26.226   3.0228   33.174   2.6849   50.652   2.9840   57.206   2.3467 -6.554157 3.796201 
1 1 1  -34    1    4 o   14.330   3.9118   1.5035   1.1541   0.5806   2.5160   2.2856   2.1320   13.285   5.5827   15.375   5.4812 -2.089902 7.823679 
1 1 1  -34    1    5 o   30.838   2.9244   9.7965   1.2354   10.804   2.9676   9.0778   2.1166   32.017   4.6343   29.659   3.5683 2.358622 5.848878 
1 1 1  -34    1    6 o   85.034   1.8483   73.573   2.2226   72.960   4.4544   74.183   4.4360   84.671   2.6304   85.396   2.5973 -0.7250824 3.696609 
1 1 1  -34    1    7 o   41.906   2.2219   17.290   1.2643   13.434   2.0767   23.292   3.2317   36.264   2.8632   47.547   3.3985 -11.28244 4.443854 
1 1 1  -34    1    8 o   19.614   4.4173   4.2708   1.3734   4.1718   2.5774   4.3837   2.9399   19.364   6.0222   19.865   6.4641 -0.5014076 8.834700 
1 1 1  -34    1    9 o   40.891   2.5160   17.333   1.4435   16.930   3.0812   17.689   2.7156   40.337   3.8194   41.445   3.2762 -1.107719 5.032012 
1 1 1  -34    1   10 o   68.800   1.8597   47.929   1.7984   41.678   3.3208   55.314   3.9229   63.956   2.5962   73.644   2.6635 -9.687820 3.719434 
1 1 1  -34    1   11 o   13.336   3.6876   1.2291   1.0283   1.9968   2.0767   0.4762   2.0367   14.672   5.3917   12.000   5.0320 2.671698 7.375100 
1 1 1  -34    1   12 o   57.068   1.5904   32.990   1.2811   36.056   2.6726   30.167   2.4607   59.614   2.2416   54.523   2.2565 5.090454 3.180699 
1 1 1  -34    1   13 o   9.2372   2.8275  -0.0576   0.6709   0.0891   1.4868  -0.1782   1.2227   9.8935   4.2297   8.5809   3.7535 1.312655 5.654946 
1 1 1  -34    1   14 o   46.656   1.6698   22.192   1.0990   20.555   2.2088   23.814   2.1873   44.906   2.4593   48.407   2.2592 -3.501060 3.339537 
1 1 1  -34    1   15 o   63.244   1.5060   40.546   1.3415   39.509   2.5313   41.715   2.8539   62.429   2.0273   64.059   2.2276 -1.629215 3.012003 
1 1 1  -34    1   16 o   53.669   1.6610   29.489   1.2510   33.841   2.5160   25.184   2.4883   57.695   2.1804   49.642   2.5063 8.053875 3.321978 
1 1 1  -34    1   17 o   56.897   1.7133   33.174   1.3707   37.712   2.7740   28.742   2.7095   60.824   2.2804   52.970   2.5576 7.853916 3.426543 
1 1 1  -34    1   18 o   58.984   1.7811   35.336   1.4429   33.211   2.4914   38.259   3.4283   57.083   2.1823   60.886   2.8154 -3.803375 3.562124 
1 1 1  -34    1   19 f   11.498   3.1571   0.5504   0.8391   1.9630   1.4776  -1.3056   1.9415   13.624   4.5827   9.3715   4.3437 4.252606 6.314176 
1 1 1  -34    1   20 o   57.381   1.5700   33.702   1.2725   35.260   2.5313   32.127   2.5590   58.753   2.1542   56.009   2.2844 2.744564 3.139946 
1 1 1  -34    1   21 o   46.274   1.8869   22.149   1.2105   22.072   2.7249   22.211   2.1780   46.026   2.9601   46.522   2.3409 -0.4958305 3.773844 
1 1 1  -34    1   22 o   23.363   3.3027   6.0741   1.0241   7.2530   2.4730   5.2408   1.7480   25.034   5.1160   21.691   4.1784 3.343393 6.605438 
1 1 1  -34    1   23 o   14.441   3.7113   1.5435   1.0399  -0.5437   1.7295   4.6909   2.6081   9.4766   4.2827   19.405   6.0626 -9.928766 7.422696 
1 1 1  -34    1   24 o   19.806   3.6603   4.6463   1.0785   2.7249   1.9845   6.9335   2.3624   15.386   5.3072   24.227   5.0422 -8.841016 7.320580 
1 1 1  -34    1   25 o   17.189   3.9598   3.6269   1.0919   3.7816   2.5160   3.5082   1.9292   17.382   5.9777   16.995   5.1951 0.3864460 7.919697 
1 1 1  -34    1   26 o   13.341   3.6093   1.7726   0.9148   2.5835   2.2487   1.2165   1.5421   15.017   5.5944   11.666   4.5619 3.351112 7.218615 
1 1 1  -34    1   27 o   12.728   3.5957   1.4843   0.9663   1.4438   1.7234   1.5360   2.1995   12.334   4.8226   13.123   5.3347 -0.7893848 7.191466 
1 1 1  -34    1   28 o   24.092   3.1931   6.7876   1.0103   6.9581   2.4668   6.6693   1.7111   23.510   5.3629   24.674   3.4674 -1.163597 6.386256 
1 1 1  -34    1   29 o   13.039   3.4546   1.6751   0.9138   3.0659   1.9077   0.3963   1.7541   15.588   5.2071   10.489   4.5414 5.098915 6.909284 
1 1 1  -34    2    1 o   46.380   2.2679   22.073   1.4867   21.547   2.9030   22.625   3.0474   45.829   3.1673   46.931   3.2467 -1.102600 4.535709 
1 1 1  -34    2    2 o   49.141   2.2161   24.861   1.5269   22.951   3.1949   26.610   2.9245   47.227   3.3825   51.056   2.8640 -3.829407 4.432153 
1 1 1  -34    2    3 o   57.377   2.0543   33.498   1.6614   30.698   3.1242   36.677   3.5482   54.850   2.8480   59.905   2.9615 -5.054626 4.108694 
1 1 1  -34    2    4 o   17.951   3.7991   3.3597   1.1637   5.1947   2.0705   1.0045   2.6573   21.760   4.8788   14.141   5.8250 7.619595 7.598229 
1 1 1  -34    2    5 o   41.626   2.2617   18.336   1.2372   20.837   2.1443   14.924   2.9245   45.328   2.3653   37.924   3.8558 7.403873 4.523427 
1 1 1  -34    2    6 o   23.878   3.6002   6.2625   1.1756   6.8137   2.4975   5.7723   2.2211   24.852   5.1936   22.905   4.9873 1.947525 7.200429 
1 1 1  -34    2    7 f   47.880   2.0666   23.439   1.3966   23.541   2.9000   23.344   2.6941   47.943   3.0244   47.817   2.8171 0.1258850 4.133189 
1 1 1  -34    2    8 o   40.789   2.3221   17.294   1.3191   14.586   2.7156   19.851   2.5651   37.529   3.6181   44.049   2.9116 -6.520767 4.644175 
1 1 1  -34    2    9 o   63.643   1.9725   41.690   1.7541   48.839   3.5021   34.517   3.5144   69.271   2.5278   58.015   3.0288 11.25627 3.945088 
1 1 1  -34    2   10 o   51.718   2.1800   27.193   1.5782   24.063   2.8447   31.095   3.5451   48.471   2.9344   54.965   3.2248 -6.494228 4.360076 
1 1 1  -34    2   11 o   58.918   2.0532   35.559   1.7093   34.594   3.4591   36.501   3.3792   58.092   2.9772   59.744   2.8281 -1.651749 4.106313 
1 1 1  -34    2   12 o   45.267   2.3212   21.391   1.4091   19.633   3.3485   22.668   2.4330   43.378   3.8596   47.156   2.5797 -3.778214 4.642402 
1 1 1  -34    2   13 o   13.142   3.6551   1.2135   1.0079   1.7234   1.9476   0.6666   2.0890   13.910   5.2017   12.373   5.1364 1.536923 7.310274 
1 1 1  -34    2   14 o   17.414   3.6695   3.3191   0.9964   2.2856   1.9261   4.4267   2.0644   14.984   5.2228   19.843   5.1558 -4.858484 7.338972 
1 1 1  -34    2   15 o   39.385   1.8995   15.877   1.0490   16.020   2.2733   15.753   1.9476   39.481   2.8789   39.288   2.4787 0.1932335 3.798938 
1 1 1  -34    2   16 o   41.130   1.8908   17.313   1.0965   17.990   2.3194   16.706   2.0797   41.854   2.7708   40.405   2.5736 1.448589 3.781609 
1 1 1  -34    2   17 o   20.295   3.1097   4.5389   0.8633   5.1057   1.8616   4.0489   1.6097   21.461   4.4831   19.129   4.3107 2.331999 6.219384 
1 1 1  -34    2   18 o   22.026   3.2902   5.4927   0.9639   4.6356   2.3501   6.0887   1.6343   19.932   5.6412   24.119   3.3879 -4.187645 6.580352 
1 1 1  -34    2   19 o   17.168   3.8278   3.3518   1.0554   2.7126   2.3255   3.8830   1.9323   15.955   5.7209   18.381   5.0872 -2.425212 7.655605 
1 1 1  -34    2   20 o   18.596   3.6357   3.8787   0.9756   5.5357   2.3439   2.6972   1.6712   21.702   5.4126   15.491   4.8556 6.210371 7.271350 
1 1 1  -34    2   21 o   27.063   2.8034   8.2197   0.9708   12.420   2.0398   4.4052   1.8524   34.530   2.9536   19.596   4.7657 14.93404 5.606745 
1 1 1  -34    2   22 o   38.875   2.2967   15.647   1.2437   12.995   2.1934   19.120   2.8723   35.210   3.1147   42.540   3.3760 -7.329620 4.593395 
1 1 1  -34    2   23 o   19.592   3.8214   4.6117   1.0900   4.0796   2.0398   5.2224   2.3409   18.459   5.2657   20.725   5.5394 -2.265705 7.642762 
1 1 1  -34    2   24 o   34.494   2.6726   13.015   1.2857   11.339   2.6604   14.583   2.4883   32.046   4.1508   36.943   3.3678 -4.896187 5.345212 
1 1 1  -34    2   25 o   23.369   3.1029   6.2875   0.9899   5.5572   2.0982   6.9396   1.8739   21.532   4.9694   25.207   3.7171 -3.674335 6.205828 
1 1 1  -34    2   26 o   39.441   2.4245   16.827   1.3508   15.612   2.6327   18.106   2.7740   37.945   3.4691   40.938   3.3881 -2.992649 4.849098 
1 1 1  -34    2   27 o   31.349   2.7306   10.887   1.2069   9.8765   2.2794   12.024   2.5651   29.843   3.8191   32.855   3.9037 -3.012487 5.461142 
1 1 1  -34    2   28 o   13.690   3.6216   1.9507   0.9970   0.8079   2.3654   2.7832   1.7234   12.251   5.2886   15.129   4.9492 -2.878019 7.243157 
1 1 1  -34    2   29 o   14.257   3.8037   2.3294   1.0657   2.7955   1.8063   1.6589   2.5989   15.009   5.0669   13.504   5.6744 1.504959 7.607375 
1 1 1  -34    3    1 o   17.746   4.2183   3.2580   1.2936   4.3715   2.5098   2.0736   2.6696   19.797   5.9005   15.695   6.0301 4.101981 8.436679 
1 1 1  -34    3    2 o   24.215   3.4810   6.3919   1.1329   6.1839   2.0214   6.6570   2.5774   23.954   4.3823   24.475   5.4097 -0.5212746 6.961980 
1 1 1  -34    3    3 o   32.878   2.4662   10.868   1.1210   8.4910   1.9292   14.165   2.6757   28.730   3.3575   37.027   3.6132 -8.296240 4.932343 
1 1 1  -34    3    4 o   15.413   4.0679   2.0772   1.1861   2.8539   2.6266   1.4377   2.1627   16.976   6.0807   13.851   5.4052 3.125732 8.135743 
1 1 1  -34    3    5 o   45.001   2.3157   20.522   1.4543   24.376   3.3270   17.529   2.5835   48.649   3.4194   41.353   3.1237 7.295246 4.631415 
1 1 1  -34    3    6 o   34.013   2.9120   12.171   1.3816   9.9379   2.7587   14.411   2.7679   30.727   4.4889   37.298   3.7105 -6.570372 5.823931 
1 1 1  -34    3    7 o   70.481   1.8237   50.735   1.8084   45.727   3.6618   55.622   3.5727   66.956   2.7345   74.006   2.4138 -7.050148 3.647477 
1 1 1  -34    3    8 o   55.261   2.0537   31.538   1.5796   27.593   3.3270   35.104   3.0075   51.801   3.2113   58.722   2.5608 -6.921589 4.107335 
1 1 1  -34    3    9 o   45.064   2.2005   20.996   1.3277   20.076   3.2164   21.642   2.2610   43.992   3.6556   46.136   2.4504 -2.143894 4.400914 
1 1 1  -34    3   10 o   24.904   3.9847   6.9930   1.3719   7.4588   2.6941   6.5096   2.7955   25.873   5.3845   23.935   5.8753 1.937868 7.969474 
1 1 1  -34    3   11 o   22.486   4.2193   5.6731   1.4822   2.6112   2.8969   8.8811   3.0351   16.779   6.3293   28.193   5.5812 -11.41407 8.438650 
1 1 1  -34    3   12 o   46.763   2.5609   23.592   1.2162   20.653   4.2424   24.773   1.7050   43.969   4.8243   49.557   1.7202 -5.588131 5.121815 
1 1 1  -34    3   13 o   28.438   2.3453   8.4027   0.9352   9.1699   1.8125   7.5848   1.9323   29.861   3.0348   27.014   3.5765 2.847778 4.690559 
1 1 1  -34    3   14 o   9.1326   2.9141  -0.6642   0.7853  -0.8847   1.4100  -0.3871   1.7725   8.2271   3.7684   10.038   4.4459 -1.811118 5.828172 
1 1 1  -34    3   15 f   26.644   2.7174   7.4699   1.0197   8.0548   2.0122   6.8690   2.0675   27.774   3.6224   25.513   4.0517 2.260906 5.434888 
1 1 1  -34    3   16 o   43.165   1.8771   18.935   1.1312   17.366   2.0275   20.914   2.5590   41.235   2.4585   45.095   2.8373 -3.860691 3.754258 
1 1 1  -34    3   17 o   36.352   2.2376   13.803   1.1377   15.311   2.2026   12.193   2.3531   38.540   2.8575   34.163   3.4440 4.377659 4.475141 
1 1 1  -34    3   18 o   34.881   1.9576   12.489   0.9561   15.397   2.0675   9.9871   1.7787   38.677   2.6727   31.086   2.8609 7.591557 3.915139 
1 1 1  -34    3   19 o   27.601   2.3516   8.0386   0.9074   9.1115   1.7787   6.9212   1.8524   29.612   3.0034   25.591   3.6193 4.020401 4.703104 
1 1 1  -34    3   20 o   16.323   3.7507   2.7983   0.9560   4.6971   2.4914   1.6159   1.5514   19.807   5.8738   12.838   4.6658 6.968165 7.501367 
1 1 1  -34    3   21 o   33.983   2.6497   12.312   1.2725   11.646   2.4822   13.013   2.6112   33.035   3.7569   34.931   3.7377 -1.896324 5.299489 
1 1 1  -34    3   22 o   20.660   3.5505   4.9570   1.0251   4.6172   1.9292   5.3422   2.1873   19.972   4.8674   21.348   5.1704 -1.375471 7.101007 
1 1 1  -34    3   23 o   19.065   3.4425   4.1806   0.9776   2.2241   1.7756   6.5771   2.1750   14.253   5.0101   23.878   4.7225 -9.624166 6.884975 
1 1 1  -34    3   24 o   28.918   2.7129   9.1000   1.0879   9.1699   2.4453   9.0440   1.9599   28.746   4.2533   29.089   3.3689 -0.3426571 5.425821 
1 1 1  -34    3   25 f   23.590   3.2337   6.4898   0.9938   6.0795   2.4453   6.7707   1.6742   22.084   5.5408   25.095   3.3358 -3.010984 6.467433 
1 1 1  -34    3   26 o   9.9506   3.2401  -1.6137   0.8524  -3.3147   1.2503   2.0306   2.6788   5.4108   2.7054   14.490   5.8884 -9.079652 6.480166 
1 1 1  -34    3   27 o   9.8846   3.1335  -0.3686   0.9238  -1.1704   1.9630   0.3441   1.7449   9.2561   4.3199   10.513   4.5402 -1.256974 6.266985 
1 1 1  -34    3   28 o   40.633   2.3564   17.963   1.3473   17.851   2.5498   18.088   2.8570   40.691   3.1331   40.575   3.5206 0.1157265 4.712831 
1 1 1  -34    3   29 o   18.659   4.1312   4.6616   1.2888   2.6972   2.4945   6.7615   2.6665   14.908   5.8076   22.410   5.8769 -7.501240 8.262370 
1 1 1  -34    4    1 o   46.972   2.0027   22.664   1.3042   23.796   2.3869   21.301   2.8754   48.391   2.4663   45.554   3.1561 2.837261 4.005423 
1 1 1  -34    4    2 o   31.245   3.2018   10.533   1.3448   7.9841   2.6819   13.096   2.6972   26.964   5.1571   35.525   3.7962 -8.560873 6.403627 
1 1 1  -34    4    3 o   88.010   1.7976   78.343   2.2136   83.709   4.9244   73.961   4.0212   90.631   2.7168   85.390   2.3546 5.240517 3.595141 
1 1 1  -34    4    4 o   13.079   3.6425   0.7253   1.0809  -1.0230   2.2057   2.4054   2.1197   10.590   4.8071   15.569   5.4739 -4.979088 7.285024 
1 1 1  -34    4    5 o   31.069   2.4332   9.8423   1.0578   8.5555   1.9016   11.455   2.3839   28.844   3.2963   33.294   3.5800 -4.450027 4.866463 
1 1 1  -34    4    6 o   56.073   1.8054   32.012   1.4297   33.113   2.8170   30.877   2.9030   57.085   2.4674   55.062   2.6362 2.023296 3.610745 
1 1 1  -34    4    7 o   23.930   3.9065   6.4169   1.2964   6.6355   2.5805   6.1962   2.6051   24.383   5.4325   23.478   5.6153 0.9048729 7.813002 
1 1 1  -34    4    8 o   44.756   2.0614   20.380   1.2913   22.020   2.8754   19.043   2.3439   46.311   3.1044   43.200   2.7129 3.110935 4.122734 
1 1 1  -34    4    9 o   34.929   2.3867   12.674   1.1655   13.959   2.2426   11.283   2.4269   36.887   3.0397   32.971   3.6804 3.916546 4.773365 
1 1 1  -34    4   10 o   36.385   2.7491   13.731   1.4074   15.827   3.0321   11.916   2.6266   38.961   3.8912   33.809   3.8844 5.151943 5.498166 
1 1 1  -34    4   11 o   47.372   2.1771   23.276   1.4057   21.458   3.2256   24.680   2.4914   45.513   3.5436   49.231   2.5303 -3.717770 4.354233 
1 1 1  -34    4   12 o   31.924   3.9163   13.215   1.2695   6.8014   3.9629   16.239   1.8678   23.873   7.4760   39.975   2.3362 -16.10216 7.832559 
1 1 1  -34    4   13 o   39.234   1.6660   15.652   0.9222   15.830   1.9261   15.489   1.7695   39.423   2.4429   39.046   2.2659 0.3772011 3.331995 
1 1 1  -34    4   14 o   25.684   2.5609   6.9217   0.9205   5.9965   1.8770   7.8121   1.8063   23.896   3.9274   27.472   3.2876 -3.575592 5.121819 
1 1 1  -34    4   15 o   12.178   3.5264   0.5786   0.9783  -0.4024   1.7541   1.8155   2.2118   9.9455   4.4116   14.411   5.5027 -4.465414 7.052762 
1 1 1  -34    4   16 o   45.456   2.1156   21.353   1.3570   22.681   2.6911   20.002   2.7371   46.942   2.8664   43.971   3.1125 2.971054 4.231261 
1 1 1  -34    4   17 o   46.657   2.0500   22.463   1.3409   18.291   2.5590   27.055   2.8170   42.032   3.0441   51.282   2.7466 -9.250702 4.100041 
1 1 1  -34    4   18 o   23.471   3.4924   6.2434   1.1488   4.4083   2.2764   8.1131   2.3194   19.453   5.5668   27.489   4.2187 -8.036074 6.984741 
1 1 1  -34    4   19 o   19.066   3.8702   4.1944   1.1688   5.9658   2.3163   2.3900   2.3593   22.742   5.2029   15.391   5.7310 7.351624 7.740447 
1 1 1  -34    4   20 o   38.424   2.0084   15.302   1.0894   14.064   2.0920   16.647   2.2733   36.804   2.8421   40.044   2.8385 -3.240005 4.016760 
1 1 1  -34    4   21 o   29.538   2.6424   9.2434   1.0971   8.2545   2.0214   10.417   2.3992   27.875   3.6258   31.201   3.8448 -3.325748 5.284781 
1 1 1  -34    4   22 o   57.120   1.7588   33.708   1.4040   33.024   3.0536   34.290   2.5989   56.423   2.7060   57.818   2.2475 -1.394623 3.517601 
1 1 1  -34    4   23 o   30.692   3.1542   10.511   1.3618   10.270   2.8570   10.730   2.6020   30.154   4.7373   31.231   4.1657 -1.077724 6.308335 
1 1 1  -34    4   24 o   10.300   3.0038   0.1012   0.7772  -1.3179   1.5053   1.6159   1.6067   7.8817   3.7028   12.719   4.7307 -4.837210 6.007518 
1 1 1  -34    4   25 o   28.707   2.7952   8.9801   1.1101   10.494   2.6204   7.8674   1.9261   30.523   4.2926   26.891   3.5814 3.631929 5.590416 
1 1 1  -34    4   26 o   16.395   4.2251   3.2497   1.2786   3.9659   2.6726   2.5928   2.4515   17.609   6.1508   15.181   5.7942 2.427873 8.450153 
1 1 1  -34    4   27 o   18.801   3.6179   4.3892   0.9862   4.6541   2.0521   4.1441   1.8985   19.296   5.1996   18.306   5.0320 0.9896793 7.235837 
1 1 1  -34    4   28 o   21.909   3.9687   6.2081   1.2457   7.3482   2.5559   5.1241   2.4299   24.105   5.4317   19.713   5.7877 4.391964 7.937365 
1 1 1  -34    4   29 o   20.108   3.7719   5.2232   1.1032   4.0243   2.0890   6.5649   2.3378   17.525   5.4158   22.690   5.2514 -5.164516 7.543784 
1 1 1  -34    5    1 o   55.416   2.0668   31.463   1.6158   34.084   3.2440   28.861   3.2195   57.767   2.8079   53.065   3.0335 4.702290 4.133564 
1 1 1  -34    5    2 o   14.310   4.1397   0.9777   1.3658   1.9692   2.5129  -0.2028   2.9921   15.286   5.8569   13.334   5.8518 1.951940 8.279338 
1 1 1  -34    5    3 o   46.268   1.9675   21.770   1.2718   21.009   2.3101   22.702   2.8293   45.449   2.5415   47.087   3.0043 -1.638344 3.935095 
1 1 1  -34    5    4 o   51.809   1.8938   27.508   1.3747   31.734   2.7494   23.283   2.7494   55.887   2.4598   47.731   2.8801 8.155964 3.787589 
1 1 1  -34    5    5 o   48.450   2.1903   23.998   1.4897   25.190   3.2471   22.988   2.7525   49.485   3.2809   47.416   2.9025 2.068947 4.380512 
1 1 1  -34    5    6 o   68.549   1.9255   47.933   1.8633   47.917   3.8584   47.948   3.6035   68.491   2.8167   68.607   2.6261 -0.1162720 3.851067 
1 1 1  -34    5    7 o   42.394   2.3991   19.527   1.3189   24.637   2.3900   13.234   2.9430   49.238   2.4270   35.550   4.1392 13.68855 4.798274 
1 1 1  -34    5    8 o   23.613   4.0614   6.3648   1.3598   4.9889   2.8631   7.6093   2.5897   20.949   6.3139   26.277   5.1101 -5.327478 8.122708 
1 1 1  -34    5    9 o   25.236   3.7359   7.0818   1.2899   7.3329   2.5405   6.8229   2.6204   25.780   5.1089   24.691   5.4523 1.089493 7.471892 
1 1 1  -34    5   10 o   26.222   3.9873   7.7053   1.4318   8.5002   3.0136   6.9857   2.7279   27.523   5.6686   24.920   5.6089 2.603445 7.974535 
1 1 1  -34    5   11 o   21.400   4.2943   4.8143   1.1366   6.2054   3.9782   4.2578   1.5913   22.988   7.5195   19.811   4.1497 3.177452 8.588499 
1 1 1  -34    5   12 o   62.642   2.1398   41.183   1.5850   37.647   4.6356   43.020   2.4084   60.027   3.8613   65.257   1.8454 -5.229778 4.279611 
1 1 1  -34    5   13 o   63.503   1.8072   40.775   1.6081   46.670   3.5912   35.995   2.9123   67.568   2.6574   59.437   2.4499 8.131756 3.614392 
1 1 1  -34    5   14 o   64.069   1.6840   41.851   1.5228   40.584   3.1212   43.057   2.9737   63.075   2.4742   65.062   2.2853 -1.987522 3.368075 
1 1 1  -34    5   15 o   34.126   2.0630   12.026   0.9900   10.598   1.9814   13.452   1.9784   32.035   3.0927   36.218   2.7312 -4.182911 4.126029 
1 1 1  -34    5   16 o   36.247   2.3200   13.625   1.1870   14.355   2.4914   12.961   2.2671   37.143   3.3538   35.352   3.2066 1.791134 4.640049 
1 1 1  -34    5   17 o   36.824   2.1705   14.017   1.1255   13.348   2.1105   14.782   2.4115   35.940   2.9361   37.709   3.1975 -1.769039 4.341074 
1 1 1  -34    5   18 o   58.334   1.7036   34.852   1.4053   35.672   2.8416   34.050   2.7802   59.014   2.4076   57.655   2.4110 1.359272 3.407271 
1 1 1  -34    5   19 o   23.509   3.0426   6.1426   0.9674   6.9274   1.8063   5.2378   2.0828   25.628   3.5241   21.390   4.9607 4.237566 6.085112 
1 1 1  -34    5   20 o   22.464   3.6391   5.8348   1.1304   6.8321   2.4299   4.9674   2.1135   24.282   5.1590   20.646   5.1338 3.635603 7.278126 
1 1 1  -34    5   21 o   25.947   3.4841   7.6650   1.2303   7.1424   2.3747   8.2268   2.5528   25.016   4.9215   26.879   4.9330 -1.862118 6.968241 
1 1 1  -34    5   22 o   7.8999   2.6327  -1.4103   0.7524  -0.8909   1.3056  -2.1166   1.7756   7.7320   3.5754   8.0679   3.8653 -0.3358850 5.265368 
1 1 1  -34    5   23 o   37.774   2.3113   14.909   1.2147   11.557   2.1535   19.246   2.7863   32.987   3.2641   42.562   3.2732 -9.575058 4.622624 
1 1 1  -34    5   24 f   21.222   3.1884   5.1745   0.9573   7.3513   2.0367   3.2440   1.8063   25.911   3.9302   16.532   5.0216 9.379158 6.376742 
1 1 1  -34    5   25 o   53.319   1.8668   29.645   1.3964   27.433   2.5559   32.308   3.0781   51.274   2.4924   55.364   2.7799 -4.089310 3.733623 
1 1 1  -34    5   26 o   38.700   2.4984   16.232   1.3626   18.361   2.8385   14.266   2.6204   41.214   3.4437   36.186   3.6208 5.028065 4.996888 
1 1 1  -34    5   27 o   11.547   3.4350   0.8272   0.9527   1.0260   1.9753   0.6420   1.8401   11.963   4.9821   11.131   4.7303 0.8318567 6.870038 
1 1 1  -34    5   28 o   25.219   3.5238   7.8709   1.2157   9.8181   2.3470   5.7784   2.5221   29.519   3.9754   20.919   5.8194 8.600258 7.047629 
1 1 1  -34    5   29 o   25.386   3.3698   7.8824   1.1649   8.6231   2.1903   7.0410   2.4883   27.469   3.9870   23.303   5.4338 4.165213 6.739635 
1 1 1  -34    6    1 o   31.348   2.9653   10.755   1.2044   13.148   2.2333   7.9534   2.6143   35.783   3.1207   26.914   5.0431 8.868759 5.930608 
1 1 1  -34    6    2 o   11.412   3.5440  -0.6442   1.1517   0.6758   2.1197  -2.2149   2.5221   12.511   5.1825   10.314   4.8355 2.196775 7.088082 
1 1 1  -34    6    3 o   62.363   1.9090   39.671   1.6827   37.970   3.3515   41.386   3.3792   60.999   2.7472   63.727   2.6513 -2.728737 3.817937 
1 1 1  -34    6    4 o   14.448   3.8565   1.4691   1.1620  -0.2458   2.5283   2.9276   2.1504   12.254   5.3785   16.642   5.5284 -4.388055 7.713080 
1 1 1  -34    6    5 o   59.792   1.8601   36.312   1.5668   38.753   3.3546   34.173   2.9399   61.633   2.7215   57.951   2.5365 3.681400 3.720255 
1 1 1  -34    6    6 o  100.789   2.0389  103.780   2.9028  109.732   6.0303   98.255   5.5972  103.550   2.9118   98.029   2.8549 5.521393 4.077849 
1 1 1  -34    6    7 f   33.602   2.8704   11.750   1.3509   14.435   2.9215   9.4402   2.5129   37.203   3.9264   30.001   4.1881 7.202576 5.740737 
1 1 1  -34    6    8 o   46.356   2.2199   22.107   1.4529   23.169   2.8754   21.022   2.9368   47.528   3.0249   45.185   3.2498 2.343121 4.439755 
1 1 1  -34    6    9 o   15.516   4.2188   2.0226   1.3055   2.5129   2.6819   1.5575   2.5436   16.376   6.1078   14.656   5.8213 1.720007 8.437564 
1 1 1  -34    6   10 o   70.689   1.9931   51.021   1.9853   58.021   4.1533   44.612   3.8031   75.362   2.7556   66.017   2.8804 9.344437 3.986250 
1 1 1  -34    6   11 o   68.841   2.3412   47.032   1.8838   54.614   6.0426   43.598   2.7371   72.069   4.1922   65.612   2.0859 6.457512 4.682478 
1 1 1  -34    6   12 o   48.853   2.1295   24.869   1.3013   23.246   3.5297   25.817   2.0613   47.216   3.7379   50.490   2.0413 -3.273972 4.258936 
1 1 1  -34    6   13 o   46.887   2.0047   22.617   1.3076   21.839   2.8785   23.264   2.3962   46.019   3.1275   47.756   2.5088 -1.736546 4.009360 
1 1 1  -34    6   14 o   14.929   3.2579   1.7118   0.7880  -0.1075   1.2104   5.1057   2.2579   8.6364   3.7562   21.221   5.3242 -12.58501 6.515829 
1 1 1  -34    6   15 o   9.5444   2.7922  -1.2313   0.6674   2.0306   1.7848  -3.1795   1.0660   14.231   5.0210   4.8576   2.4443 9.373451 5.584350 
1 1 1  -34    6   16 o   42.782   1.8363   18.788   1.1078   19.811   2.1750   17.725   2.2579   44.021   2.4704   41.543   2.7175 2.477169 3.672594 
1 1 1  -34    6   17 o   35.259   2.1101   12.772   1.0439   11.465   1.9046   14.359   2.3101   33.327   2.8575   37.192   3.1057 -3.864578 4.220296 
1 1 1  -34    6   18 o   43.449   2.1837   19.826   1.3184   17.394   2.7924   22.002   2.4975   40.703   3.4303   46.196   2.7032 -5.493092 4.367426 
1 1 1  -34    6   19 o   12.144   3.4072   1.0872   0.8767   0.8571   1.7879   1.3087   1.7203   11.800   4.8055   12.488   4.8316 -0.6878223 6.814457 
1 1 1  -34    6   20 o   12.100   3.4449   0.7832   0.9587   1.8340   1.7787  -0.4454   2.0797   13.586   4.9902   10.614   4.7505 2.972147 6.889770 
1 1 1  -34    6   21 o   42.086   1.9991   18.382   1.1895   19.056   2.4054   17.722   2.3531   42.860   2.8061   41.311   2.8481 1.548977 3.998192 
1 1 1  -34    6   22 o   64.375   1.9323   43.100   1.7587   42.314   3.5389   43.877   3.4959   63.752   2.7755   64.998   2.6893 -1.245804 3.864671 
1 1 1  -34    6   23 o   14.803   3.9763   2.2287   1.1704   1.4469   2.3224   3.0228   2.3593   13.455   5.4777   16.152   5.7652 -2.697067 7.952538 
1 1 1  -34    6   24 o   17.956   3.2816   3.7860   0.8439   4.2793   1.7050   3.3024   1.6712   19.179   4.5146   16.733   4.7638 2.445871 6.563213 
1 1 1  -34    6   25 o   11.322   3.4121   0.4383   0.9899  -0.5775   2.2671   1.2257   1.7572   10.618   4.8341   12.026   4.8168 -1.408485 6.824233 
1 1 1  -34    6   26 o   16.755   3.8143   3.3990   1.0017   3.2809   1.6712   3.5758   2.5006   16.574   4.7786   16.937   5.9464 -0.3637981 7.628535 
1 1 1  -34    6   27 o   8.4877   2.7988  -0.7118   0.7122  -0.4178   1.9907  -0.8755   1.1090   10.076   4.5718   6.8996   3.2297 3.176280 5.597532 
1 1 1  -34    6   28 o   13.161   3.4732   1.5903   0.9667   3.0597   1.8155  -0.0829   2.0675   15.722   5.0773   10.600   4.7406 5.121582 6.946366 
1 1 1  -34    6   29 o   17.882   4.2000   4.4061   1.2588   5.3852   2.5774   3.4714   2.4607   19.648   6.0045   16.115   5.8742 3.532909 8.400008 
1 1 1  -34    7    1 o   65.771   1.8084   44.021   1.6664   44.403   3.6250   43.696   3.0843   65.943   2.7485   65.599   2.3509 0.3445511 3.616786 
1 1 1  -34    7    2 o   19.961   3.9266   4.2145   1.3217   7.4281   2.6450   1.0045   2.6419   25.873   5.2941   14.048   5.8006 11.82531 7.853272 
1 1 1  -34    7    3 o   44.311   2.0539   20.088   1.2868   19.701   2.5283   20.490   2.6204   43.885   2.8806   44.738   2.9286 -0.8538170 4.107847 
1 1 1  -34    7    4 o   12.204   3.6746   0.3043   1.1042   0.1321   2.4515   0.4454   2.0091   12.510   5.3919   11.898   4.9937 0.6128693 7.349145 
1 1 1  -34    7    5 o   11.250   3.5091  -0.6863   1.1310  -2.0060   2.2979   0.5929   2.2272   9.8801   4.6291   12.619   5.2751 -2.738889 7.018186 
1 1 1  -34    7    6 o   39.458   2.2733   15.904   1.2596   13.468   2.3224   18.791   2.7525   36.182   3.2094   42.735   3.2204 -6.553074 4.546583 
1 1 1  -34    7    7 o   14.479   3.9870   1.3589   1.2390   2.5835   2.1565  -0.2949   2.9123   15.919   5.5285   13.038   5.7463 2.881080 7.974016 
1 1 1  -34    7    8 o   19.121   4.2148   3.7323   1.3945   6.5741   2.9123   1.1213   2.6757   23.982   6.0646   14.260   5.8548 9.722193 8.429580 
1 1 1  -34    7    9 o   18.317   3.7653   3.5936   1.1583   5.5726   2.1289   1.2319   2.5405   22.476   4.8730   14.158   5.7414 8.318453 7.530560 
1 1 1  -34    7   10 o   16.219   4.3449   2.3512   1.3799   1.7787   2.7955   2.9092   2.7249   15.371   6.1034   17.067   6.1854 -1.696217 8.689721 
1 1 1  -34    7   11 o   13.264   3.6870   1.1861   1.0187   0.3072   2.5375   1.7756   1.7019   12.876   5.5158   13.653   4.8942 -0.7768669 7.374079 
1 1 1  -34    7   12 o   39.544   2.6866   15.541   1.2073   18.656   4.0489   14.217   1.7203   41.689   4.8561   37.399   2.3000 4.289745 5.373248 
1 1 1  -34    7   13 o   53.143   1.7122   28.774   1.2831   28.671   2.4576   28.886   2.6849   53.086   2.3147   53.199   2.5235 -0.1131516 3.424302 
1 1 1  -34    7   14 o   32.003   2.3162   10.937   0.9677   12.316   1.6589   9.0071   2.3224   34.762   2.3861   29.245   3.9707 5.516985 4.632473 
1 1 1  -34    7   15 o   47.504   1.6653   22.969   1.1162   22.035   2.1258   24.002   2.3501   46.516   2.2850   48.492   2.4231 -1.976337 3.330615 
1 1 1  -34    7   16 o   22.781   3.4318   5.7802   1.0601   6.3222   2.3716   5.3422   1.9169   23.611   5.1642   21.952   4.5209 1.659063 6.863523 
1 1 1  -34    7   17 o   40.517   2.1037   17.294   1.1730   13.578   2.4269   20.770   2.2702   36.034   3.3675   45.000   2.5225 -8.966351 4.207484 
1 1 1  -34    7   18 f   22.352   3.1253   5.4016   0.9614   3.6587   1.6988   7.6739   2.2149   17.968   4.6810   26.735   4.1424 -8.766661 6.250691 
1 1 1  -34    7   19 f   12.176   3.4471   1.0645   0.8986   1.0138   1.7480   1.1182   1.8493   11.983   4.8022   12.368   4.9467 -0.3854361 6.894274 
1 1 1  -34    7   20 o   24.617   3.5795   6.9390   1.2273   5.4405   2.3962   8.5125   2.5160   21.394   5.5528   27.840   4.5187 -6.445740 7.159029 
1 1 1  -34    7   21 o   20.977   3.8479   5.2428   1.1750   4.0120   2.4392   6.3867   2.2671   18.384   5.8798   23.569   4.9652 -5.185673 7.695799 
1 1 1  -34    7   22 o   20.634   3.4629   5.0523   1.0189   6.0764   1.7725   3.6680   2.3962   23.762   3.7298   17.505   5.8358 6.256741 6.925855 
1 1 1  -34    7   23 o   37.860   2.1162   14.811   1.0844   13.415   1.8094   16.899   2.7064   35.957   2.5161   39.763   3.4032 -3.805927 4.232314 
1 1 1  -34    7   24 f   48.035   1.9150   24.297   1.2826   22.134   2.7279   26.216   2.4207   45.780   2.9794   50.290   2.4068 -4.509895 3.830088 
1 1 1  -34    7   25 o   38.017   2.1879   15.852   1.1215   11.938   2.3931   19.304   2.1105   33.022   3.6235   43.012   2.4533 -9.990643 4.375892 
1 1 1  -34    7   26 o   52.470   2.0006   29.039   1.4833   28.394   2.8846   29.722   3.0536   51.920   2.7779   53.019   2.8797 -1.099449 4.001175 
1 1 1  -34    7   27 o   25.535   3.4917   7.7944   1.1889   6.8997   2.0705   9.0010   2.7924   24.223   4.4394   26.846   5.3906 -2.623096 6.983330 
1 1 1  -34    7   28 o   21.442   3.5893   5.6708   1.0644   6.7369   2.3654   4.7985   1.9354   23.189   5.2255   19.695   4.9219 3.494045 7.178517 
1 1 1  -34    8    1 o   39.359   2.2400   15.798   1.2370   17.996   2.7402   13.990   2.2548   41.795   3.2782   36.923   3.0535 4.872601 4.479955 
1 1 1  -34    8    2 o   35.150   2.3888   12.626   1.1749   15.593   2.6081   10.193   2.1381   38.880   3.3541   31.421   3.4024 7.459698 4.777665 
1 1 1  -34    8    3 o   48.095   1.9239   23.841   1.2887   19.329   2.5928   28.299   2.5620   43.426   2.9852   52.764   2.4279 -9.337055 3.847874 
1 1 1  -34    8    4 o   21.211   3.3918   4.9179   1.0496   2.7740   2.0367   7.1977   2.1658   16.213   5.3803   26.210   4.1316 -9.996843 6.783656 
1 1 1  -34    8    5 o   12.783   3.8258   0.4812   1.1723   0.5038   2.6972   0.4639   2.0736   13.493   5.7303   12.074   5.0708 1.418749 7.651692 
1 1 1  -34    8    6 o  109.407   1.6918  121.709   2.6148  126.486   5.1855  116.850   5.2746  111.624   2.3228  107.190   2.4604 4.434044 3.383625 
1 1 1  -34    8    7 o   59.565   1.9135   36.221   1.6112   37.190   3.2102   35.245   3.2348   60.386   2.6581   58.744   2.7533 1.641663 3.827036 
1 1 1  -34    8    8 o   41.230   2.4557   17.657   1.4208   15.188   2.8385   20.131   2.8447   38.234   3.7120   44.226   3.2161 -5.991245 4.911442 
1 1 1  -34    8    9 o   12.930   4.0124  -0.1670   1.3805  -0.4977   2.4545   0.2580   3.1549   11.764   5.2182   14.096   6.0965 -2.332457 8.024804 
1 1 1  -34    8   10 o   25.201   3.8912   7.0607   1.3356   6.0549   2.4084   8.3128   2.9983   23.259   5.2946   27.144   5.7039 -3.884068 7.782471 
1 1 1  -34    8   11 o   62.362   1.8470   39.674   1.5121   39.816   3.8769   39.583   2.4791   62.183   3.1173   62.540   1.9820 -0.3573151 3.694036 
1 1 1  -34    8   12 o   18.784   4.4634   3.4314   1.2013   6.5003   3.8861   2.0582   1.7388   23.278   7.4193   14.290   4.9640 8.988251 8.926766 
1 1 1  -34    8   13 o   48.306   1.7127   23.653   1.1503   22.552   2.0521   25.058   2.6173   47.121   2.1775   49.491   2.6443 -2.369362 3.425419 
1 1 1  -34    8   14 o   36.840   2.2450   14.146   1.1554   12.328   2.3869   15.852   2.2395   34.409   3.4685   39.271   2.8514 -4.861626 4.490055 
1 1 1  -34    8   15 o   18.376   3.5930   3.7808   0.9539   4.2424   2.1412   3.4099   1.7203   19.292   5.3604   17.459   4.7860 1.832623 7.186045 
1 1 1  -34    8   16 o   34.632   2.2500   12.625   1.0784   10.113   2.2088   15.022   2.1074   31.058   3.5558   38.206   2.7579 -7.147844 4.500007 
1 1 1  -34    8   17 o   48.913   1.8784   24.235   1.2791   20.598   2.2518   29.018   2.9614   44.804   2.5129   53.021   2.7927 -8.217003 3.756818 
1 1 1  -34    8   18 o   18.897   3.4593   4.0324   0.9298   3.1979   1.6896   5.0534   2.0675   16.794   4.7929   21.000   4.9897 -4.205490 6.918699 
1 1 1  -34    8   19 o   43.590   2.0475   19.631   1.2533   21.547   2.7525   18.030   2.3009   45.455   3.0278   41.726   2.7572 3.728619 4.095044 
1 1 1  -34    8   20 o   32.668   2.6388   11.424   1.2087   9.6768   2.3931   13.207   2.4422   29.989   3.9900   35.348   3.4546 -5.358957 5.277689 
1 1 1  -34    8   21 o   34.511   2.0673   12.373   1.0017   11.843   1.8524   12.998   2.1811   33.793   2.7408   35.230   3.0956 -1.436729 4.134571 
1 1 1  -34    8   22 o   39.393   2.4540   16.542   1.3641   18.272   2.8416   14.945   2.6235   41.398   3.4321   37.388   3.5085 4.010277 4.908002 
1 1 1  -34    8   23 o   33.107   2.6407   11.724   1.2197   9.2406   2.1903   14.844   2.7525   29.190   3.7518   37.023   3.7173 -7.832888 5.281479 
1 1 1  -34    8   24 o   12.441   3.6544   1.0439   1.0610   1.2411   1.9968   0.8202   2.2641   12.528   5.0863   12.355   5.2486 0.1730642 7.308757 
1 1 1  -34    8   25 o   13.713   3.1833   1.1557   0.9768  -2.4084   2.0859   4.2947   1.8371   8.5766   4.1284   18.850   4.8466 -10.27333 6.366608 
1 1 1  -34    8   26 o   11.902   3.2704  -0.0462   0.8334  -2.2211   1.2933   3.8953   2.3439   6.2913   3.0771   17.514   5.7718 -11.22224 6.540853 
1 1 1  -34    8   27 o   16.547   4.1763   3.5225   1.2373   3.7048   2.5344   3.3485   2.4177   16.860   5.9796   16.233   5.8319 0.6268177 8.352678 
1 1 1  -34    8   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -34    9    1 o   47.126   2.1741   22.886   1.4400   20.076   2.8846   25.688   2.8754   44.146   3.2671   50.105   2.8694 -5.958839 4.348239 
1 1 1  -34    9    2 o   27.494   3.1700   8.1127   1.1910   8.5064   2.2518   7.6708   2.5283   28.547   3.9439   26.440   4.9640 2.107557 6.340046 
1 1 1  -34    9    3 o   40.889   2.3468   17.238   1.3551   17.200   2.7924   17.274   2.6327   40.807   3.4216   40.971   3.2129 -0.1646652 4.693563 
1 1 1  -34    9    4 o   35.929   2.1867   13.406   1.0854   9.9010   2.1228   17.074   2.2211   30.958   3.4284   40.899   2.7153 -9.940641 4.373405 
1 1 1  -34    9    5 o   14.533   3.0891   1.8109   0.8417  -0.4915   1.6835   4.1134   1.6835   9.6692   4.3022   19.397   4.4342 -9.728088 6.178255 
1 1 1  -34    9    6 f   49.030   2.1113   24.690   1.4596   23.104   2.9645   26.229   2.8754   47.419   3.1259   50.642   2.8389 -3.223404 4.222629 
1 1 1  -34    9    7 o   19.392   4.1026   4.2106   1.2126   4.0243   2.4115   4.3991   2.4392   18.998   5.8085   19.786   5.7954 -0.7878151 8.205148 
1 1 1  -34    9    8 o   17.245   4.0218   3.1684   1.1155   3.0321   1.9323   3.3546   2.6388   16.707   5.2181   17.783   6.1213 -1.076136 8.043575 
1 1 1  -34    9    9 o   26.236   3.8401   7.6699   1.4106   10.562   2.9460   5.0135   2.7064   31.506   4.6754   20.965   6.0930 10.54068 7.680121 
1 1 1  -34    9   10 o   54.562   2.0982   29.483   1.3686   34.016   4.2516   27.332   2.0183   57.140   3.7204   51.984   1.9413 5.155983 4.196370 
1 1 1  -34    9   11 o   22.603   4.3262   5.3710   1.1883   7.6216   4.0581   4.4390   1.6804   25.058   7.5099   20.147   4.2972 4.910694 8.652373 
1 1 1  -34    9   12 o   40.523   3.1257   17.505   1.4101   17.255   4.5373   17.618   2.0459   39.478   5.7466   41.567   2.4610 -2.088837 6.251408 
1 1 1  -34    9   13 o   16.268   3.5748   2.8505   0.9384   3.8339   1.8954   1.8862   1.8586   18.489   5.0039   14.048   5.1067 4.440880 7.149684 
1 1 1  -34    9   14 o   27.877   3.0163   8.3509   1.1527   9.9563   2.4146   6.8843   2.2057   30.736   3.9279   25.018   4.5786 5.717857 6.032622 
1 1 1  -34    9   15 o   30.877   2.4060   9.9364   1.0229   9.9625   2.3531   9.9164   1.8094   30.746   3.8267   31.009   2.9176 -0.2624378 4.812097 
1 1 1  -34    9   16 o   41.686   1.8929   17.895   1.1128   16.325   2.2180   19.476   2.2333   39.799   2.7864   43.572   2.5628 -3.772446 3.785814 
1 1 1  -34    9   17 o   31.547   2.3423   10.300   1.0253   7.5540   1.8493   13.716   2.3009   26.820   3.4477   36.273   3.1716 -9.453619 4.684657 
1 1 1  -34    9   18 o   10.244   3.2742  -1.0522   1.0362  -2.3562   1.9692   0.3963   2.1873   8.5098   4.0755   11.977   5.1256 -3.467655 6.548392 
1 1 1  -34    9   19 o   54.499   1.8014   30.695   1.3831   27.909   2.7802   33.454   2.7525   51.947   2.6760   57.051   2.4123 -5.104019 3.602801 
1 1 1  -34    9   20 o   16.138   3.5377   2.9598   0.8966   2.6081   1.8340   3.2963   1.7541   15.325   5.1055   16.952   4.8984 -1.627116 7.075347 
1 1 1  -34    9   21 o   28.428   3.1321   9.7980   1.0663   5.4682   2.4637   13.102   1.8801   21.290   5.6794   35.567   2.6430 -14.27620 6.264283 
1 1 1  -34    9   22 o   16.070   3.9974   2.9834   1.1290   3.1427   2.3439   2.8355   2.1780   16.397   5.7571   15.743   5.5474 0.6541376 7.994812 
1 1 1  -34    9   23 o   58.454   1.8182   35.425   1.4943   33.672   2.7771   37.466   3.2348   57.010   2.4356   59.898   2.7003 -2.887970 3.636419 
1 1 1  -34    9   24 o   32.590   3.0246   12.242   1.2904   8.7398   2.6388   15.593   2.5252   27.073   5.0613   38.108   3.3132 -11.03494 6.049290 
1 1 1  -34    9   25 o   20.000   3.7422   4.9784   1.0697   5.2777   1.8678   4.5773   2.5037   21.190   4.5387   18.810   5.9511 2.380281 7.484333 
1 1 1  -34    9   26 o   19.741   3.7551   4.8530   1.0557   5.0473   2.4545   4.7063   1.8524   19.703   5.8272   19.779   4.7380 -0.7613182E-01 7.510291 
1 1 1  -34    9   27 o   20.803   3.5680   5.3132   1.0349   4.3899   1.8954   6.4235   2.2794   18.837   4.9617   22.769   5.1287 -3.932007 7.135980 
1 1 1  -34    9   28 o   15.796   4.1419   3.1140   1.2672   4.2394   2.5436   1.9968   2.5252   17.662   6.0127   13.930   5.6981 3.731915 8.283786 
1 1 1  -34   10    1 o   12.649   3.8352   0.0506   1.2539  -1.0138   2.4760   1.1428   2.5405   11.270   5.1071   14.028   5.7231 -2.757664 7.670447 
1 1 1  -34   10    2 o   56.337   1.7655   32.200   1.3884   33.383   3.0935   31.236   2.5190   57.188   2.7047   55.485   2.2700 1.702927 3.531024 
1 1 1  -34   10    3 f   24.513   3.5059   6.6020   1.1572   7.0164   2.0337   6.0549   2.6849   25.931   3.9214   23.096   5.8127 2.834305 7.011706 
1 1 1  -34   10    4 o   52.258   2.0813   27.985   1.5373   27.525   3.1119   28.434   3.0382   51.808   3.0034   52.708   2.8821 -0.9006996 4.162527 
1 1 1  -34   10    5 o   58.040   1.8313   34.423   1.4850   33.174   3.2164   35.494   2.7587   56.957   2.8235   59.122   2.3330 -2.165016 3.662652 
1 1 1  -34   10    6 o   67.103   1.7908   45.389   1.6749   50.743   3.8246   41.217   2.9798   70.499   2.7125   63.706   2.3387 6.793182 3.581565 
1 1 1  -34   10    7 o   69.354   1.8391   49.107   1.7945   47.727   3.7693   50.362   3.4253   68.340   2.7578   70.369   2.4338 -2.028740 3.678156 
1 1 1  -34   10    8 o   41.443   2.2781   17.568   1.3148   13.271   2.4054   22.748   2.9000   35.842   3.3555   47.044   3.0822 -11.20168 4.556250 
1 1 1  -34   10    9 o   52.772   2.2443   28.493   1.6522   30.880   3.7325   26.597   2.9645   54.617   3.4170   50.927   2.9105 3.690289 4.488523 
1 1 1  -34   10   10 o   69.808   2.0012   49.507   1.7713   51.625   4.8814   48.301   2.7802   70.550   3.4595   69.065   2.0127 1.484459 4.002426 
1 1 1  -34   10   11 o   39.570   2.7339   15.781   1.2645   18.340   4.0427   14.617   1.8401   41.265   4.8985   37.875   2.4292 3.390728 5.467755 
1 1 1  -34   10   12 o   17.483   4.3428   3.1287   1.2370   2.9491   3.6864   3.2195   1.8616   17.927   7.0432   17.039   5.0824 0.8880672 8.685525 
1 1 1  -34   10   13 o   36.312   2.1394   13.610   1.0974   13.016   2.2088   14.196   2.1811   35.493   3.1115   37.132   2.9370 -1.638634 4.278740 
1 1 1  -34   10   14 o   26.592   2.9946   7.6607   1.0869   6.6570   2.2241   8.6200   2.1258   24.520   4.7030   28.663   3.7083 -4.142675 5.989145 
1 1 1  -34   10   15 o   25.901   2.3685   7.0082   0.8647   7.5264   1.7111   6.4788   1.7480   26.924   3.1776   24.879   3.5130 2.045509 4.736931 
1 1 1  -34   10   16 o   22.049   3.1069   5.2975   0.9213   4.3192   1.6189   6.5894   2.1381   19.748   4.2222   24.351   4.5590 -4.602966 6.213803 
1 1 1  -34   10   17 o   16.673   3.8402   3.0620   1.0893   1.8493   2.2764   4.1748   2.0890   14.363   5.5576   18.983   5.3011 -4.620826 7.680423 
1 1 1  -34   10   18 o   74.064   1.7559   56.407   1.8386   54.995   3.6895   57.809   3.6649   73.108   2.5233   75.021   2.4426 -1.913536 3.511876 
1 1 1  -34   10   19 o   33.064   2.1102   11.551   0.9631   9.8273   2.0552   13.071   1.8125   30.526   3.3663   35.602   2.5454 -5.076809 4.220340 
1 1 1  -34   10   20 o   53.028   1.8989   29.368   1.3901   26.444   3.0474   31.820   2.5559   50.339   3.0269   55.716   2.2937 -5.377743 3.797781 
1 1 1  -34   10   21 o   30.940   2.6321   10.240   1.1364   10.749   2.5375   9.8273   2.0582   31.447   4.0345   30.433   3.3816 1.014090 5.264262 
1 1 1  -34   10   22 o   9.8641   2.9786  -0.4379   0.7322   1.7756   1.9139  -1.8094   1.1858   13.456   5.1243   6.2723   3.0382 7.183513 5.957227 
1 1 1  -34   10   23 o   44.589   2.0611   20.996   1.2901   17.977   2.5559   24.072   2.6051   41.194   3.1023   47.984   2.7145 -6.790562 4.122212 
1 1 1  -34   10   24 o   19.505   3.6499   4.7411   1.0734   6.1839   2.0459   3.1488   2.2579   22.936   4.6224   16.074   5.6498 6.862108 7.299730 
1 1 1  -34   10   25 o   12.420   3.5096   0.2510   1.0572   3.4191   2.3808  -2.2794   1.9016   16.644   5.8061   8.1962   3.9445 8.447693 7.019217 
1 1 1  -34   10   26 o   8.4718   2.7540  -1.2792   0.8108   0.2089   1.5360  -2.9430   1.7172   9.8007   4.2465   7.1429   3.5080 2.657794 5.508077 
1 1 1  -34   10   27 o   10.157   3.0076   0.0619   0.8037  -1.9845   2.1228   1.3087   1.2933   8.9250   4.2640   11.390   4.2428 -2.464834 6.015237 
1 1 1  -34   10   28 o   14.481   3.8438   2.4464   1.1042   3.1304   1.9569   1.5606   2.5344   15.680   5.2738   13.283   5.5935 2.397321 7.687619 
1 1 1  -34   11    1 o   58.435   2.0634   34.708   1.6925   40.455   3.7325   29.940   3.0966   62.798   2.9718   54.072   2.8634 8.725693 4.126803 
1 1 1  -34   11    2 o   19.631   4.0825   4.1784   1.3303   6.5341   2.6020   1.7142   2.7218   24.104   5.5145   15.159   6.0214 8.944911 8.164972 
1 1 1  -34   11    3 o   21.563   3.5071   5.3595   1.0603   3.1580   2.6388   6.8383   1.7725   17.413   6.1090   25.713   3.4467 -8.299980 7.014262 
1 1 1  -34   11    4 o   51.000   1.9848   26.525   1.4274   24.736   2.6972   28.536   3.0321   49.205   2.7408   52.795   2.8715 -3.590008 3.969584 
1 1 1  -34   11    5 o   16.606   4.2967   2.6581   1.3158   3.3515   2.8447   2.0613   2.4484   17.916   6.3370   15.295   5.8042 2.621243 8.593425 
1 1 1  -34   11    6 o   48.497   1.9977   24.118   1.3299   23.691   3.0689   24.444   2.3470   47.962   3.1993   49.032   2.3933 -1.070320 3.995467 
1 1 1  -34   11    7 o   25.019   3.8790   7.0564   1.3321   6.5956   2.8232   7.4680   2.5221   24.025   5.9086   26.012   5.0273 -1.987257 7.757922 
1 1 1  -34   11    8 o   42.980   2.6076   19.259   1.5750   18.813   3.3331   19.658   2.9860   42.392   3.9313   43.569   3.4268 -1.176105 5.215126 
1 1 1  -34   11    9 o   34.149   2.9699   12.313   1.4315   11.428   2.8539   13.203   2.8723   32.855   4.3431   35.443   4.0520 -2.587776 5.939823 
1 1 1  -34   11   10 o   45.125   2.4329   20.875   1.3066   21.925   3.9567   20.358   1.9507   45.469   4.3511   44.782   2.1780 0.6867447 4.865759 
1 1 1  -34   11   11 o   60.585   2.2264   37.654   1.6379   38.695   4.7923   37.113   2.4883   60.668   3.9496   60.501   2.0564 0.1672592 4.452901 
1 1 1  -34   11   12 o   18.530   3.7946   3.4190   0.9340   6.2147   2.9061   2.0951   1.3763   23.055   6.1765   14.005   4.4097 9.049674 7.589112 
1 1 1  -34   11   13 o   26.054   2.9429   7.3717   1.0272   5.0719   1.9692   9.8795   2.1473   21.327   4.7408   30.780   3.4881 -9.453068 5.885789 
1 1 1  -34   11   14 o   41.589   1.9573   17.835   1.1411   21.129   2.3470   14.718   2.2211   45.411   2.5842   37.767   2.9405 7.644150 3.914644 
1 1 1  -34   11   15 o   33.511   2.1144   11.566   0.9969   10.571   1.8493   12.730   2.1627   31.992   2.8903   35.030   3.0869 -3.038115 4.228781 
1 1 1  -34   11   16 o   39.603   2.1701   16.401   1.2017   14.832   2.5190   17.833   2.2979   37.638   3.3464   41.568   2.7639 -3.930325 4.340256 
1 1 1  -34   11   17 o   53.299   1.8594   29.521   1.3136   27.943   3.2348   30.600   2.2118   51.766   3.1244   54.831   2.0169 -3.064957 3.718900 
1 1 1  -34   11   18 o   39.297   1.8030   15.886   0.9949   16.355   2.1535   15.483   1.8493   39.761   2.7080   38.833   2.3811 0.9277687 3.605968 
1 1 1  -34   11   19 o   43.983   1.8523   19.739   1.1394   16.263   2.0521   24.078   2.5620   39.700   2.5845   48.265   2.6541 -8.565285 3.704611 
1 1 1  -34   11   20 o   20.861   3.8398   5.1310   1.1805   7.0840   2.4852   3.3638   2.2487   24.682   5.1977   17.039   5.6534 7.642775 7.679647 
1 1 1  -34   11   21 o   26.360   2.9653   7.6085   1.1022   7.1485   2.0828   8.1254   2.3409   25.584   4.0705   27.136   4.3132 -1.551983 5.930654 
1 1 1  -34   11   22 o   13.107   3.7679   1.3533   1.0934   1.4991   2.3132   1.2227   2.0736   13.502   5.4773   12.711   5.1756 0.7913828 7.535741 
1 1 1  -34   11   23 o   22.975   3.8466   6.4146   1.2651   9.4341   2.7832   3.8984   2.3194   28.205   5.1229   17.745   5.7395 10.46013 7.693225 
1 1 1  -34   11   24 f   26.255   2.8515   7.9935   0.9730   4.9797   1.9354   11.041   1.9569   20.338   4.8245   32.172   3.0413 -11.83376 5.703085 
1 1 1  -34   11   25 o   12.069   3.1072  -0.8803   0.7897   4.6356   2.3286  -3.7110   1.1950   19.138   5.6792   5.0010   2.5229 14.13694 6.214413 
1 1 1  -34   11   26 o   17.116   3.7400   3.6395   0.9983   2.7494   1.8217   4.7186   2.2088   15.058   5.0884   19.173   5.4826 -4.115302 7.479994 
1 1 1  -34   11   27 o   11.291   3.4740  -0.3680   1.0925  -2.5190   1.9630   2.3316   2.4637   8.0986   3.9203   14.483   5.7365 -6.384514 6.948095 
1 1 1  -34   11   28 o   18.515   3.2102   4.2642   0.9536   1.8217   1.9937   6.5034   1.8278   13.066   5.1650   23.964   3.8137 -10.89816 6.420416 
1 1 1  -34   12    1 o   28.589   3.0775   8.5790   1.2281   9.3727   2.7709   7.9473   2.2057   29.649   4.6729   27.529   4.0061 2.120106 6.155023 
1 1 1  -34   12    2 o   57.960   1.9298   34.309   1.5800   33.006   3.0505   35.709   3.2778   56.840   2.6834   59.080   2.7741 -2.239109 3.859534 
1 1 1  -34   12    3 o   26.329   3.5489   7.6095   1.2671   8.3681   2.7494   6.9611   2.3501   27.486   5.1910   25.172   4.8408 2.314423 7.097862 
1 1 1  -34   12    4 o   11.610   3.5655  -0.3286   1.1126  -1.4961   2.0982   0.9892   2.3685   9.7674   4.5227   13.452   5.5133 -3.684798 7.130998 
1 1 1  -34   12    5 o   44.864   1.9470   20.569   1.2299   17.772   2.3654   23.599   2.5620   41.657   2.8392   48.071   2.6649 -6.413967 3.893919 
1 1 1  -34   12    6 f   19.684   3.9999   4.3203   1.1505   4.9367   2.6757   3.8554   2.0183   20.785   6.0641   18.582   5.2177 2.202503 7.999887 
1 1 1  -34   12    7 o   84.453   1.7497   72.513   2.0750   70.462   3.8523   74.908   4.4974   83.260   2.3134   85.647   2.6256 -2.386757 3.499337 
1 1 1  -34   12    8 o   28.525   3.4581   9.0301   1.3171   12.933   2.7679   5.4866   2.5129   35.118   3.9408   21.932   5.6836 13.18609 6.916150 
1 1 1  -34   12    9 o   34.843   3.9185   14.396   1.6444   9.6307   3.9997   17.722   2.7924   28.336   7.0724   41.349   3.3767 -13.01331 7.837093 
1 1 1  -34   12   10 o   39.720   3.0071   17.951   1.2846   13.428   3.9199   20.155   1.9108   34.880   5.6191   44.560   2.1441 -9.679501 6.014215 
1 1 1  -34   12   11 o   18.786   4.3811   3.7218   1.1850   3.9414   4.0550   3.6311   1.6742   19.495   7.4487   18.078   4.6144 1.417307 8.762201 
1 1 1  -34   12   12 o   37.181   2.6443   15.407   1.1650   11.489   3.1304   17.729   1.8555   32.614   4.7991   41.748   2.2222 -9.133831 5.288618 
1 1 1  -34   12   13 o   9.2401   2.9964  -1.0570   0.8861  -0.5929   1.8708  -1.4746   1.6835   10.017   4.4938   8.4636   3.9649 1.553014 5.992876 
1 1 1  -34   12   14 o   35.081   2.0439   12.711   1.0023   12.561   2.1842   12.838   1.8524   34.793   3.1388   35.369   2.6187 -0.5764656 4.087753 
1 1 1  -34   12   15 o   64.052   1.6793   41.995   1.5197   43.327   3.0075   40.633   3.0720   65.119   2.3092   62.984   2.4387 2.134346 3.358540 
1 1 1  -34   12   16 o   13.510   3.3257   1.6691   0.8440   0.3809   1.6773   2.9737   1.6988   10.774   4.5443   16.247   4.8569 -5.472698 6.651361 
1 1 1  -34   12   17 o   32.805   2.2641   11.327   1.0362   12.184   1.9569   10.362   2.2026   34.281   2.8542   31.329   3.5153 2.952208 4.528110 
1 1 1  -34   12   18 o   24.967   2.9061   6.9464   0.9654   4.4206   1.8586   9.6768   2.0091   19.618   4.7752   30.316   3.3136 -10.69784 5.812246 
1 1 1  -34   12   19 o   13.284   3.4407   0.4374   1.0222   4.0796   2.3194  -2.4330   1.8278   18.567   5.7004   8.0012   3.8547 10.56562 6.881395 
1 1 1  -34   12   20 o   34.572   2.4850   12.688   1.2061   10.509   2.2886   15.114   2.5498   31.360   3.6490   37.784   3.3741 -6.424442 4.969928 
1 1 1  -34   12   21 o   32.787   2.3166   11.409   1.0712   10.211   2.0828   12.678   2.2057   30.963   3.3633   34.610   3.1865 -3.646334 4.633148 
1 1 1  -34   12   22 o   16.633   3.8018   3.2755   1.0487   2.3839   2.1688   4.1103   2.0306   14.818   5.4993   18.448   5.2510 -3.630055 7.603652 
1 1 1  -34   12   23 o   39.030   2.1640   16.193   1.1803   12.841   2.2579   19.864   2.4730   34.639   3.2592   43.420   2.8477 -8.781162 4.328040 
1 1 1  -34   12   24 o   16.721   4.0281   3.4625   1.1729   2.6266   2.5375   4.1810   2.1811   15.226   5.8726   18.216   5.5150 -2.990150 8.056266 
1 1 1  -34   12   25 o   16.046   3.8662   2.8278   1.1524   0.7158   2.1535   5.2593   2.4791   11.907   5.0905   20.184   5.8204 -8.276955 7.732371 
1 1 1  -34   12   26 f   10.121   3.2390  -1.8114   0.8344   2.7494   2.6419  -3.9168   1.2196   15.273   5.9713   4.9679   2.5115 10.30544 6.477964 
1 1 1  -34   12   27 o   13.274   3.6416   1.8602   0.9761   2.0152   1.7510   1.6650   2.2057   13.378   4.9461   13.170   5.3461 0.2084837 7.283164 
1 1 1  -34   13    1 o   12.659   3.8017   0.3348   1.2011   1.0168   2.1535  -0.5253   2.7156   13.027   5.2847   12.291   5.4666 0.7360744 7.603399 
1 1 1  -34   13    2 o   20.884   4.0720   4.9684   1.2725   3.6557   2.5620   6.2638   2.5283   18.224   6.0344   23.544   5.4691 -5.319597 8.144001 
1 1 1  -34   13    3 o   46.742   2.1697   22.554   1.4273   20.638   2.9061   24.404   2.8047   44.704   3.2504   48.781   2.8749 -4.076679 4.339341 
1 1 1  -34   13    4 o   16.942   4.1057   2.9721   1.2124   2.0060   2.8109   3.7048   2.1320   15.661   6.1511   18.223   5.4396 -2.562149 8.211320 
1 1 1  -34   13    5 o   24.020   3.8538   6.5077   1.2790   6.7523   2.6112   6.2730   2.5068   24.458   5.4755   23.582   5.4245 0.8757420 7.707599 
1 1 1  -34   13    6 o   15.165   4.0952   2.0027   1.2240   2.4607   2.5190   1.5698   2.3808   16.005   5.9294   14.326   5.6501 1.679285 8.190320 
1 1 1  -34   13    7 o   20.331   3.4642   4.5968   0.9823   4.9183   2.0951   4.3131   1.8493   20.955   5.0509   19.707   4.7425 1.248274 6.928407 
1 1 1  -34   13    8 o   64.523   1.9101   42.698   1.7316   41.220   3.6557   44.028   3.2901   63.356   2.8850   65.691   2.5042 -2.334877 3.820295 
1 1 1  -34   13    9 o   54.340   2.4004   30.653   1.5750   30.600   4.5957   30.680   2.3962   53.720   4.2775   54.960   2.1799 -1.240479 4.800899 
1 1 1  -34   13   10 o   28.704   3.5693   9.1171   1.0544   8.9272   3.6434   9.1945   1.4838   27.394   6.6970   30.015   2.4718 -2.621000 7.138615 
1 1 1  -34   13   11 o   29.419   3.9847   10.773   1.2266   7.1485   4.0458   12.349   1.7603   24.080   7.5564   34.758   2.5322 -10.67713 7.969429 
1 1 1  -34   13   12 o   35.156   2.7637   11.991   1.2109   17.277   3.7386   9.4587   1.7910   40.028   4.6700   30.283   2.9570 9.744703 5.527474 
1 1 1  -34   13   13 o   11.386   3.4129   0.0167   0.9373   1.7142   2.3132  -1.1397   1.5759   14.310   5.5890   8.4613   3.9186 5.849004 6.825814 
1 1 1  -34   13   14 o   32.840   2.3671   11.331   1.0701   15.130   2.2702   7.9442   2.0244   38.230   2.9691   27.451   3.6874 10.77959 4.734230 
1 1 1  -34   13   15 o   17.351   3.7812   3.4320   1.0357   2.8047   2.2118   3.9844   1.9476   16.067   5.5971   18.634   5.0854 -2.566956 7.562365 
1 1 1  -34   13   16 o   13.989   3.7808   1.6141   1.0925   0.4424   2.2579   2.7126   2.1166   12.196   5.2131   15.782   5.4774 -3.586339 7.561645 
1 1 1  -34   13   17 o   58.912   1.7349   35.675   1.4439   38.182   2.9522   33.276   2.8262   60.957   2.4215   56.866   2.4850 4.091270 3.469716 
1 1 1  -34   13   18 o   31.313   2.4400   10.237   1.0581   11.517   2.4730   9.2805   1.8493   32.841   3.7651   29.785   3.1045 3.056049 4.879953 
1 1 1  -34   13   19 o   10.716   3.1527  -0.8147   0.8153   2.5805   2.2149  -2.7924   1.2902   15.497   5.5806   5.9338   2.9351 9.563591 6.305383 
1 1 1  -34   13   20 o   22.755   3.3781   5.9376   1.0521   4.5189   1.9384   7.6216   2.3009   19.635   4.9373   25.875   4.6119 -6.240265 6.756225 
1 1 1  -34   13   21 o   35.590   2.3602   13.489   1.1815   15.646   2.4637   11.502   2.2702   38.407   3.2075   32.774   3.4634 5.632168 4.720469 
1 1 1  -34   13   22 o   17.177   3.9414   3.5504   1.0763   3.1488   1.9077   4.0704   2.4699   16.273   5.1995   18.081   5.9249 -1.807173 7.882820 
1 1 1  -34   13   23 o   21.917   3.8075   5.9591   1.1754   6.7000   2.3931   5.2439   2.3101   23.407   5.2430   20.426   5.5226 2.981436 7.614966 
1 1 1  -34   13   24 o   30.035   2.4857   9.7769   1.0545   10.199   2.1903   9.3850   2.0337   30.618   3.5769   29.452   3.4525 1.165886 4.971313 
1 1 1  -34   13   25 o   11.668   3.4616   0.7156   0.9559   1.9261   2.2118  -0.2058   1.6835   13.734   5.4368   9.6017   4.2863 4.132691 6.923221 
1 1 1  -34   13   26 o   11.105   3.1750   0.2606   0.8929   2.2610   1.7572  -1.8063   1.8155   13.952   4.9759   8.2581   3.9449 5.694070 6.349986 
1 1 1  -34   13   27 o   18.198   4.2441   4.5238   1.2726   4.0827   2.5467   4.9643   2.5436   17.351   6.0095   19.045   5.9946 -1.694450 8.488182 
1 1 1  -34   14    1 o   28.733   3.0299   8.7501   1.2197   8.7828   2.2702   8.7122   2.6358   28.921   3.9249   28.544   4.6170 0.3764782 6.059780 
1 1 1  -34   14    2 o   38.775   2.5096   15.462   1.3439   17.179   3.1611   14.193   2.3378   40.465   3.9060   37.084   3.1520 3.380295 5.019139 
1 1 1  -34   14    3 o   12.964   3.6199   0.4812   1.0574  -1.4316   1.8739   2.9583   2.4269   9.1446   4.2496   16.783   5.8613 -7.638542 7.239733 
1 1 1  -34   14    4 o   84.123   1.8559   72.307   2.2073   70.361   4.3377   74.324   4.4943   82.978   2.6137   85.267   2.6354 -2.289513 3.711765 
1 1 1  -34   14    5 f   26.574   3.6453   7.8543   1.3181   8.5924   2.7464   7.1731   2.5344   27.813   5.1298   25.335   5.1806 2.477592 7.290597 
1 1 1  -34   14    6 o   19.006   4.1382   4.0145   1.2958   2.3316   2.7802   5.4835   2.4269   16.066   6.1592   21.945   5.5283 -5.878794 8.276350 
1 1 1  -34   14    7 o   46.559   1.9835   22.194   1.2957   22.846   2.8170   21.639   2.3992   47.112   2.9897   46.007   2.6074 1.104424 3.967019 
1 1 1  -34   14    8 o   13.330   4.0300   0.4548   1.3363   0.9370   2.9245   0.0492   2.4607   14.333   6.0208   12.327   5.3585 2.005547 8.059948 
1 1 1  -34   14    9 o   13.393   3.8172   1.2073   1.0505   1.3117   2.7525   1.1428   1.6988   14.507   5.9442   12.279   4.7908 2.227921 7.634489 
1 1 1  -34   14   10 o   20.485   3.9309   4.7928   1.1774   2.3747   3.7601   5.8952   1.7142   17.221   6.9844   23.748   3.6091 -6.526594 7.861743 
1 1 1  -34   14   11 o   25.283   3.7817   8.3467   1.1042   3.6618   3.7233   10.322   1.5698   18.783   7.1489   31.782   2.4696 -12.99888 7.563489 
1 1 1  -34   14   12 o   31.345   3.2576   10.540   1.2305   11.330   3.4867   10.110   1.9016   31.429   5.7618   31.261   3.0414 0.1685295 6.515261 
1 1 1  -34   14   13 o   44.297   2.0369   20.174   1.2645   24.659   2.7249   16.291   2.3593   48.917   2.7852   39.678   2.9731 9.239044 4.073881 
1 1 1  -34   14   14 o   24.236   3.1762   6.5023   1.0508   7.0717   1.9845   5.8614   2.2333   25.811   3.8444   22.662   5.0572 3.148136 6.352493 
1 1 1  -34   14   15 o   37.820   2.1640   14.813   1.1478   15.861   2.5252   13.941   2.1043   38.950   3.2416   36.690   2.8677 2.259651 4.327998 
1 1 1  -34   14   16 o   26.600   3.1157   7.8279   1.1253   7.2407   2.4146   8.3405   2.1074   25.210   4.9659   27.990   3.7645 -2.780809 6.231495 
1 1 1  -34   14   17 o   31.313   2.2600   10.298   0.9991   9.7413   2.0122   10.847   1.9845   30.419   3.3074   32.206   3.0809 -1.787201 4.520073 
1 1 1  -34   14   18 o   31.123   2.8526   10.376   1.2495   11.784   2.7003   9.1638   2.3255   33.049   4.0853   29.197   3.9824 3.852133 5.705193 
1 1 1  -34   14   19 o   33.187   2.4985   11.741   1.1673   13.016   2.3439   10.476   2.3255   35.093   3.3396   31.282   3.7171 3.811064 4.996967 
1 1 1  -34   14   20 o   24.712   3.3277   7.0861   1.1235   9.2651   2.2610   4.9336   2.2333   29.219   3.8691   20.206   5.4152 9.012875 6.655337 
1 1 1  -34   14   21 o   42.296   2.0730   18.897   1.2268   17.544   2.5928   20.112   2.3286   40.663   3.1881   43.929   2.6504 -3.266808 4.145916 
1 1 1  -34   14   22 o   13.656   3.6787   1.8664   0.9728   1.3793   1.7541   2.4730   2.1842   12.400   4.8619   14.913   5.5220 -2.513458 7.357346 
1 1 1  -34   14   23 o   31.655   2.9232   11.271   1.3041   10.727   2.6696   11.790   2.5498   30.726   4.3442   32.583   3.9127 -1.857243 5.846444 
1 1 1  -34   14   24 o   15.884   3.8208   3.0278   1.0372   3.4406   1.9507   2.5590   2.2149   16.777   5.2435   14.990   5.5587 1.786701 7.641518 
1 1 1  -34   14   25 o   38.196   2.3961   15.895   1.2936   15.090   2.5375   16.733   2.6388   37.188   3.4117   39.205   3.3655 -2.016953 4.792279 
1 1 1  -34   14   26 o   19.160   3.1322   4.1897   0.9725   8.1070   2.1873   1.0537   1.7510   26.730   4.0914   11.591   4.7438 15.13921 6.264420 
1 1 1  -34   14   27 o   10.979   3.4431  -0.8062   1.0590  -3.0996   1.7633   2.6419   2.6511   7.1144   3.5041   14.843   5.9280 -7.728634 6.886218 
1 1 1  -34   15    1 o   48.612   2.0243   24.269   1.3881   23.974   2.6573   24.591   2.9061   48.354   2.7477   48.870   2.9733 -0.5156517 4.048510 
1 1 1  -34   15    2 o   19.460   4.2214   4.2938   1.3129   3.0935   2.7986   5.3545   2.4730   17.303   6.2688   21.616   5.6553 -4.313896 8.442761 
1 1 1  -34   15    3 o   49.334   1.9033   24.938   1.3263   26.459   2.6634   23.430   2.6419   50.864   2.6182   47.803   2.7633 3.060326 3.806688 
1 1 1  -34   15    4 o   26.714   3.6539   8.0976   1.3261   5.7661   2.7740   10.233   2.5405   22.286   6.0634   31.142   4.0790 -8.855167 7.307734 
1 1 1  -34   15    5 o   24.398   3.7745   6.7134   1.2816   5.6586   2.7802   7.6155   2.3777   22.066   6.0998   26.731   4.4475 -4.665068 7.549081 
1 1 1  -34   15    6 o   30.160   3.3341   9.9185   1.3226   15.246   2.9614   5.6187   2.3900   38.094   3.8870   22.227   5.4181 15.86741 6.668139 
1 1 1  -34   15    7 o   17.141   4.1188   3.0037   1.2739   1.3271   2.6665   4.5373   2.4392   14.383   5.8648   19.899   5.7847 -5.516470 8.237640 
1 1 1  -34   15    8 o   13.469   4.1456  -0.0903   1.4804  -2.2057   3.9229   1.1919   2.3777   13.271   6.1600   13.666   5.5497 -0.3953056 8.291257 
1 1 1  -34   15    9 o   11.783   3.7728  -1.1346   1.3765  -2.3071   2.8846  -0.0645   2.6327   11.025   5.1691   12.542   5.4969 -1.517714 7.545578 
1 1 1  -34   15   10 o   37.582   2.8458   14.295   1.2624   17.047   4.0059   13.028   1.8432   39.496   5.0712   35.668   2.5838 3.828171 5.691555 
1 1 1  -34   15   11 o   38.860   3.8024   18.693   1.3652   12.564   4.5650   21.307   1.9476   31.946   7.3011   45.774   2.1274 -13.82801 7.604762 
1 1 1  -34   15   12 o   11.719   3.4962   0.2035   1.0083  -1.5821   2.7802   1.2196   1.5821   11.308   5.2247   12.129   4.6473 -0.8206730 6.992471 
1 1 1  -34   15   13 o   65.235   1.7409   43.542   1.5652   44.234   3.6127   43.014   2.7617   65.488   2.7583   64.982   2.1250 0.5057602 3.481891 
1 1 1  -34   15   14 o   17.243   3.0655   3.0426   0.8650   0.4762   1.5483   6.2915   1.9599   10.603   4.4130   23.882   4.2562 -13.27958 6.131037 
1 1 1  -34   15   15 o   26.507   2.9048   7.5511   1.0876   8.1193   2.2303   7.0103   2.1228   27.503   4.0546   25.510   4.1607 1.993408 5.809516 
1 1 1  -34   15   16 o   55.063   1.7284   30.973   1.3287   33.528   2.9921   28.932   2.3900   56.975   2.6258   53.152   2.2483 3.822529 3.456841 
1 1 1  -34   15   17 o   72.045   1.7277   53.230   1.7553   59.302   3.7079   47.773   3.3331   75.937   2.4414   68.154   2.4453 7.783195 3.455450 
1 1 1  -34   15   18 o   24.906   3.0709   6.6254   1.0308   9.3942   2.5252   4.7155   1.7418   29.360   4.3004   20.452   4.3851 8.907850 6.141875 
1 1 1  -34   15   19 o   8.0986   2.6669  -1.1810   0.7531  -0.7496   1.4746  -1.6312   1.5391   8.4720   3.8694   7.7252   3.6712 0.7467866 5.333863 
1 1 1  -34   15   20 o   10.849   3.3812  -0.0740   1.0131  -0.5990   1.9538   0.4915   2.1043   9.9940   4.5323   11.704   5.0187 -1.710350 6.762326 
1 1 1  -34   15   21 f   35.180   2.2418   13.086   1.1111   11.710   2.0859   14.653   2.3777   33.230   3.1385   37.129   3.2020 -3.898556 4.483659 
1 1 1  -34   15   22 o   15.844   3.9198   3.0014   1.0890   2.6173   2.1873   3.3823   2.1688   15.094   5.5347   16.595   5.5521 -1.501311 7.839540 
1 1 1  -34   15   23 o   25.048   3.2615   7.3421   1.1175   9.2498   2.2917   5.5265   2.1811   28.860   3.9704   21.237   5.1754 7.623299 6.522910 
1 1 1  -34   15   24 o   27.356   2.9764   8.5967   1.0966   10.042   2.1320   7.0656   2.2579   30.357   3.5115   24.354   4.8067 6.003185 5.952730 
1 1 1  -34   15   25 o   21.571   2.9320   5.3566   0.8747   4.4759   1.6988   6.2915   1.8033   19.376   4.4714   23.767   3.7937 -4.390291 5.863905 
1 1 1  -34   15   26 o   24.683   3.6676   7.8899   1.3085   4.0919   2.6481   11.600   2.5866   17.402   6.1182   31.964   4.0462 -14.56158 7.335156 
1 1 1  -34   16    1 o   30.060   3.4300   10.610   1.2597   6.7615   2.9706   13.443   2.1873   24.027   6.1546   36.094   3.0300 -12.06740 6.860010 
1 1 1  -34   16    2 o   65.946   1.8306   44.393   1.7035   48.789   3.5758   40.394   3.2532   69.057   2.5890   62.835   2.5887 6.221848 3.661213 
1 1 1  -34   16    3 o   16.258   4.0299   2.5444   1.2327   0.8264   2.6972   3.9905   2.2702   13.759   5.7811   18.756   5.6161 -4.997282 8.059866 
1 1 1  -34   16    4 o   21.843   3.6632   5.3015   1.0888   4.6694   1.8770   6.1747   2.5928   20.490   4.6808   23.196   5.6363 -2.706034 7.326499 
1 1 1  -34   16    5 o   83.429   1.7327   70.711   2.0303   76.072   4.4390   66.192   3.7417   86.242   2.5736   80.615   2.3207 5.626884 3.465410 
1 1 1  -34   16    6 o   80.435   1.9397   66.571   2.1921   63.071   4.5896   69.771   4.1963   78.259   2.9323   82.610   2.5398 -4.351013 3.879308 
1 1 1  -34   16    7 o   26.845   3.6896   8.1008   1.3475   7.9380   2.7740   8.2545   2.6204   26.462   5.4282   27.228   4.9986 -0.7660427 7.379108 
1 1 1  -34   16    8 o   49.342   2.6566   25.621   1.4435   25.369   4.7339   25.731   2.0767   48.340   4.8965   50.345   2.0624 -2.004887 5.313158 
1 1 1  -34   16    9 o   51.169   2.2431   26.639   1.2992   28.539   4.2363   25.799   1.8739   51.863   4.0841   50.475   1.8563 1.387440 4.486198 
1 1 1  -34   16   10 f   40.793   2.9122   16.381   1.1472   20.739   4.7309   14.985   1.5145   43.157   5.4810   38.430   1.9705 4.726913 5.824470 
1 1 1  -34   16   11 o   24.545   4.1270   7.3390   1.2399   5.1978   4.1595   8.2483   1.7664   20.909   7.6359   28.180   3.1341 -7.270536 8.254036 
1 1 1  -34   16   12 o   51.932   2.7846   28.305   1.5624   29.596   5.3207   27.768   2.2118   51.649   5.1508   52.214   2.1180 -0.5648460 5.569253 
1 1 1  -34   16   13 o   23.080   3.3082   5.9435   1.0614   7.5786   2.2057   4.4267   2.0459   26.568   4.1511   19.593   5.1523 6.974277 6.616460 
1 1 1  -34   16   14 o   61.003   1.6991   38.297   1.4578   34.978   2.9798   41.475   2.8539   58.307   2.5553   63.699   2.2401 -5.391937 3.398215 
1 1 1  -34   16   15 o   46.200   2.0558   22.113   1.3389   24.324   2.8539   20.158   2.5221   48.341   2.9518   44.059   2.8622 4.281776 4.111611 
1 1 1  -34   16   16 o   50.102   1.7259   25.914   1.1860   25.114   2.7279   26.530   2.0982   49.213   2.7716   50.991   2.0574 -1.777939 3.451743 
1 1 1  -34   16   17 o   67.327   1.6800   46.531   1.5992   47.561   3.2594   45.539   3.1396   68.044   2.3951   66.611   2.3567 1.433594 3.360083 
1 1 1  -34   16   18 o   40.858   2.0600   17.521   1.1801   15.400   2.4023   19.569   2.3194   38.277   3.1381   43.440   2.6696 -5.163597 4.119991 
1 1 1  -34   16   19 o   6.6985   2.2771  -1.9093   0.6486  -3.0443   1.4408  -0.9800   1.1796   6.2713   3.1019   7.1257   3.3346 -0.8543773 4.554277 
1 1 1  -34   16   20 o   13.811   3.6209   1.9316   0.9196   1.5882   2.4269   2.1412   1.4807   13.783   5.6035   13.839   4.5875 -0.5606365E-01 7.241851 
1 1 1  -34   16   21 o   30.412   2.6758   10.094   1.1494   9.4003   2.2641   10.810   2.3347   29.296   3.8642   31.529   3.7025 -2.232985 5.351676 
1 1 1  -34   16   22 o   54.403   1.8852   31.190   1.4304   30.155   3.1150   32.069   2.6450   53.299   2.9222   55.506   2.3826 -2.206909 3.770422 
1 1 1  -34   16   23 o   23.255   3.1536   6.2454   1.0122   5.2408   2.0152   7.2591   2.0337   20.909   4.8995   25.602   3.9717 -4.692690 6.307163 
1 1 1  -34   16   24 o   26.043   3.1739   7.8994   1.0773   7.9012   2.6173   7.8981   1.8309   25.160   5.3606   26.927   3.3998 -1.766470 6.347789 
1 1 1  -34   16   25 o   35.667   2.2214   13.675   1.1141   11.591   2.1012   16.027   2.3716   32.727   3.2103   38.608   3.0714 -5.880657 4.442881 
1 1 1  -34   16   26 o   27.205   3.2364   8.8220   1.2078   7.9473   2.4484   9.6737   2.3839   25.350   5.0074   29.060   4.1017 -3.709780 6.472880 
1 1 1  -34   17    1 o   37.545   2.6325   14.682   1.3828   16.365   3.1027   13.329   2.4945   39.361   3.9413   35.730   3.4907 3.631519 5.264922 
1 1 1  -34   17    2 o   52.543   1.8786   28.161   1.3871   30.671   3.0290   26.041   2.5590   54.634   2.7721   50.452   2.5360 4.181435 3.757110 
1 1 1  -34   17    3 o   44.445   2.2769   20.476   1.4186   20.585   3.0720   20.383   2.6358   44.434   3.4568   44.456   2.9645 -0.2168655E-01 4.553862 
1 1 1  -34   17    4 o   22.980   3.6094   5.9810   1.1466   5.0350   2.3040   6.9181   2.2825   20.968   5.4462   24.992   4.7382 -4.024326 7.218887 
1 1 1  -34   17    5 o   65.846   1.9018   44.690   1.7502   41.752   3.7355   47.281   3.2932   63.641   2.9348   68.052   2.4196 -4.410236 3.803667 
1 1 1  -34   17    6 o   25.086   3.3144   6.9321   1.1398   6.2331   2.3839   7.5725   2.1842   23.449   5.2192   26.723   4.0867 -3.273890 6.628792 
1 1 1  -34   17    7 f   34.782   2.8914   12.867   1.4153   14.395   2.8539   11.363   2.8078   36.944   3.8625   32.620   4.3039 4.324310 5.782892 
1 1 1  -34   17    8 o   25.652   4.3015   7.6768   1.2755   7.1301   4.4698   7.8950   1.7848   23.742   7.9705   27.562   3.2378 -3.820360 8.603014 
1 1 1  -34   17    9 o   33.474   3.0053   11.974   1.1827   11.959   3.5543   11.981   1.7725   32.775   5.4223   34.173   2.5935 -1.398247 6.010607 
1 1 1  -34   17   10 o   53.289   3.1716   30.134   1.7809   31.875   6.2454   29.439   2.4914   52.894   5.9036   53.683   2.3205 -0.7887878 6.343289 
1 1 1  -34   17   11 o   24.356   4.3956   6.3258   1.1624   8.8351   4.6633   5.4927   1.5483   25.812   8.1151   22.899   3.3806 2.912766 8.791148 
1 1 1  -34   17   12 o   34.025   4.0284   15.097   1.3768   8.8504   4.2762   18.063   2.0306   26.072   7.6853   41.978   2.4186 -15.90676 8.056882 
1 1 1  -34   17   13 o   38.563   2.2171   15.540   1.2043   14.921   2.4945   16.119   2.3286   37.729   3.3057   39.397   2.9553 -1.667736 4.434143 
1 1 1  -34   17   14 o   12.010   3.3903   1.0347   0.8685   1.2319   1.5944   0.7987   1.9077   12.082   4.6561   11.938   4.9292 0.1436653 6.780531 
1 1 1  -34   17   15 o   47.660   1.9868   23.616   1.3317   22.889   2.7986   24.275   2.5405   46.846   2.9870   48.473   2.6206 -1.627785 3.973622 
1 1 1  -34   17   16 o   63.194   1.5913   40.848   1.4133   41.567   3.0351   40.222   2.6450   63.623   2.3853   62.765   2.1070 0.8573608 3.182631 
1 1 1  -34   17   17 o   19.725   3.5418   4.5336   0.9863   4.6356   1.8309   4.4145   2.1381   20.133   4.6392   19.317   5.3530 0.8159046 7.083528 
1 1 1  -34   17   18 o   44.730   2.0639   20.943   1.3045   21.455   2.6880   20.460   2.5344   45.224   2.9719   44.236   2.8647 0.9881363 4.127755 
1 1 1  -34   17   19 o   30.707   2.5485   10.178   1.1018   9.3850   2.2395   10.946   2.1688   29.399   3.8087   32.015   3.3872 -2.616053 5.096999 
1 1 1  -34   17   20 o   7.4164   2.5588  -2.2359   0.7598  -1.3486   1.9077  -2.8232   1.2626   9.0589   4.2396   5.7739   2.8662 3.284952 5.117558 
1 1 1  -34   17   21 o   20.271   3.1333   4.7464   0.8714   5.9996   1.9261   3.7110   1.5913   22.783   4.3836   17.759   4.4781 5.023136 6.266565 
1 1 1  -34   17   22 o   44.052   2.0621   20.141   1.2518   24.229   3.0136   17.237   2.1412   47.571   3.1675   40.534   2.6412 7.037041 4.124258 
1 1 1  -34   17   23 o   38.776   1.9319   15.865   1.0213   15.640   2.3931   16.033   1.7818   38.228   3.1300   39.324   2.2655 -1.096600 3.863870 
1 1 1  -34   17   24 o   26.080   3.4637   8.2161   1.2257   7.5325   2.6726   8.7951   2.2641   24.261   5.6148   27.899   4.0576 -3.637859 6.927446 
1 1 1  -34   17   25 o   21.883   3.2634   5.7275   1.0015   7.4004   2.0828   4.1779   1.9292   25.528   4.0794   18.237   5.0950 7.291355 6.526883 
1 1 1  -34   17   26 o   8.8179   2.9398  -1.4780   0.9590  -0.5990   2.0029  -2.2856   1.8401   9.7717   4.4824   7.8641   3.8049 1.907656 5.879549 
1 1 1  -34   18    1 o   32.468   3.0112   11.689   1.2622   9.2744   2.8477   13.612   2.2671   28.712   5.1455   36.223   3.1294 -7.511026 6.022406 
1 1 1  -34   18    2 o   52.514   1.9910   28.423   1.4769   29.958   2.9522   26.886   2.9553   53.978   2.7346   51.051   2.8944 2.926552 3.981958 
1 1 1  -34   18    3 o   33.548   2.6445   11.823   1.2470   12.205   2.6849   11.492   2.3286   33.954   3.9537   33.142   3.5131 0.8124657 5.289009 
1 1 1  -34   18    4 o   13.702   4.0488   0.8274   1.3314   1.6435   2.4637  -0.1321   2.8969   14.435   5.7305   12.968   5.7212 1.467501 8.097565 
1 1 1  -34   18    5 o   30.233   3.1713   10.013   1.2874   9.1208   2.8293   10.758   2.3624   28.479   5.1568   31.988   3.6926 -3.508789 6.342584 
1 1 1  -34   18    6 o   63.092   1.8888   40.892   1.6850   39.856   3.3608   41.933   3.3792   62.273   2.6984   63.910   2.6437 -1.636375 3.777648 
1 1 1  -34   18    7 o   23.396   4.6617   6.3435   1.4705   7.6708   4.2824   5.6494   2.2395   24.513   7.7859   22.279   5.1289 2.233875 9.323397 
1 1 1  -34   18    8 o   50.391   2.9557   28.391   1.5115   24.026   5.1579   30.201   2.1381   46.242   5.5770   54.541   1.9601 -8.298355 5.911459 
1 1 1  -34   18    9 o   41.186   2.8391   16.865   1.2343   21.237   4.5803   15.252   1.6896   43.694   5.2414   38.679   2.1841 5.014931 5.678281 
1 1 1  -34   18   10 o   23.235   4.2637   6.0412   1.1944   6.9827   4.2056   5.6678   1.6681   23.286   7.7313   23.184   3.5975 0.1019230 8.527332 
1 1 1  -34   18   11 o   21.744   4.1366   5.4407   1.0600   4.7247   4.3561   5.6709   1.4008   20.123   7.7111   23.366   2.9976 -3.242435 8.273289 
1 1 1  -34   18   12 o   51.954   3.0904   29.239   1.6395   29.089   5.8399   29.298   2.2794   50.314   5.8035   53.594   2.1266 -3.279842 6.180817 
1 1 1  -34   18   13 o   43.540   2.0836   19.976   1.2563   16.454   2.6081   23.249   2.4238   39.576   3.2951   47.504   2.5512 -7.927303 4.167249 
1 1 1  -34   18   14 f   38.285   2.0705   15.277   1.1176   14.915   2.3163   15.615   2.1596   37.772   3.0661   38.798   2.7832 -1.025169 4.140901 
1 1 1  -34   18   15 o   34.943   2.1901   12.774   1.0732   12.617   2.3040   12.912   2.0091   34.624   3.3272   35.261   2.8488 -0.6375160 4.380193 
1 1 1  -34   18   16 f   7.8367   2.6507  -1.9556   0.8262  -1.9753   1.6312  -1.9354   1.6742   7.7506   3.7113   7.9229   3.7856 -0.1722355 5.301370 
1 1 1  -34   18   17 o   26.720   2.8050   8.0935   0.9685   5.7692   2.0797   10.119   1.8125   22.335   4.7940   31.105   2.9135 -8.770212 5.609910 
1 1 1  -34   18   18 o   25.043   3.3807   7.2663   1.1533   6.3775   2.4791   8.0394   2.1565   22.953   5.4703   27.133   3.9740 -4.180376 6.761475 
1 1 1  -34   18   19 o   18.430   3.6516   4.0096   1.0204   2.5375   1.8831   5.7508   2.2272   14.940   5.1683   21.920   5.1600 -6.980154 7.303222 
1 1 1  -34   18   20 o   16.026   3.9216   2.7796   1.1506   4.9920   2.5344   0.9400   2.1074   19.798   5.9351   12.254   5.1273 7.544722 7.843128 
1 1 1  -34   18   21 o   30.553   2.3959   9.8882   1.0114   13.486   2.3716   7.2131   1.7633   35.314   3.3578   25.791   3.4184 9.523067 4.791730 
1 1 1  -34   18   22 o   15.753   3.9724   2.8598   1.0803   4.0274   2.6481   2.0552   1.8248   17.751   6.1299   13.755   5.0542 3.996220 7.944868 
1 1 1  -34   18   23 o   33.151   2.1220   11.762   0.9822   11.889   1.8125   11.612   2.1443   33.550   2.7012   32.751   3.2735 0.7983704 4.244094 
1 1 1  -34   18   24 o   26.043   3.4935   8.2065   1.2292   7.8121   2.7525   8.5248   2.2211   24.619   5.6983   27.466   4.0433 -2.846201 6.987094 
1 1 1  -34   18   25 o   33.411   2.8389   12.805   1.2944   9.0040   2.5129   16.844   2.6696   27.674   4.5401   39.148   3.4096 -11.47339 5.677864 
1 1 1  -34   19    1 o   16.960   4.1217   3.0748   1.2506   1.7510   2.6573   4.2516   2.3624   14.806   5.9262   19.114   5.7301 -4.308378 8.243453 
1 1 1  -34   19    2 o   20.775   3.8325   5.0597   1.2508   2.3409   2.6941   7.4158   2.3347   15.750   6.0561   25.800   4.6985 -10.05043 7.665011 
1 1 1  -34   19    3 o   18.008   4.0083   3.5029   1.2720   1.1704   2.7034   5.5757   2.4023   14.089   5.8455   21.928   5.4859 -7.839463 8.016528 
1 1 1  -34   19    4 o   11.113   3.5474  -1.5757   1.2811   0.5652   2.2579  -4.3837   2.9614   12.431   5.2592   9.7948   4.7621 2.635764 7.094861 
1 1 1  -34   19    5 o   28.521   3.4409   9.1027   1.3307   7.7752   2.7832   10.319   2.5498   25.952   5.5268   31.091   4.1005 -5.139217 6.881861 
1 1 1  -34   19    6 o   20.185   3.9626   4.7514   1.1850   3.8922   2.3716   5.6095   2.3685   18.359   5.7902   22.011   5.4111 -3.652004 7.925103 
1 1 1  -34   19    7 o   16.214   4.3649   2.3488   1.0765   4.3622   4.0335   1.6159   1.4684   19.635   7.4503   12.793   4.5501 6.842271 8.729853 
1 1 1  -34   19    8 o   37.844   3.3223   14.669   1.2987   18.109   4.8814   13.422   1.7695   39.504   6.1784   36.184   2.4451 3.320076 6.644660 
1 1 1  -34   19    9 o   28.429   3.7604   8.6437   1.1877   10.838   3.9813   7.7107   1.6927   29.647   6.8475   27.211   3.1103 2.436188 7.520778 
1 1 1  -34   19   10 o   26.278   3.6385   8.3373   1.1119   6.1256   3.2410   9.4925   1.6927   22.256   6.7196   30.299   2.7932 -8.043341 7.277059 
1 1 1  -34   19   11 o   36.470   3.1870   13.806   1.2452   16.349   4.4267   12.810   1.7326   37.622   5.8833   35.318   2.4528 2.303158 6.374094 
1 1 1  -34   19   12 f   54.081   2.5973   31.357   1.5448   30.235   5.0104   31.857   2.2333   52.240   4.7956   55.921   1.9969 -3.680798 5.194699 
1 1 1  -34   19   13 o   17.160   3.5176   3.2981   1.0205   1.1581   2.2026   5.1456   1.9016   13.034   5.3251   21.285   4.5975 -8.250751 7.035177 
1 1 1  -34   19   14 o   9.7203   2.9817  -0.4784   0.7748  -1.7265   1.3517   1.1981   1.8155   7.0208   3.3658   12.420   4.9227 -5.398959 5.963392 
1 1 1  -34   19   15 o   53.709   1.6115   29.519   1.2183   30.560   2.6051   28.603   2.2886   54.532   2.3885   52.885   2.1638 1.647003 3.222902 
1 1 1  -34   19   16 o   39.463   2.2835   16.813   1.2249   12.807   2.5805   20.432   2.3316   34.530   3.7366   44.396   2.6260 -9.866119 4.567014 
1 1 1  -34   19   17 o   38.895   1.9340   15.787   1.0629   15.160   2.1350   16.408   2.1166   38.086   2.8029   39.704   2.6655 -1.617805 3.867965 
1 1 1  -34   19   18 o   12.798   3.7358   1.1401   1.0945   0.8694   2.4177   1.3640   1.9999   12.773   5.4249   12.823   5.1376 -0.5036163E-01 7.471599 
1 1 1  -34   19   19 o   17.345   3.7396   3.6416   1.0117   4.1349   1.9538   3.1119   2.0982   18.523   5.1105   16.167   5.4609 2.355831 7.479192 
1 1 1  -34   19   20 o   21.160   3.6841   5.5382   1.1053   4.6111   2.2917   6.4020   2.1350   19.078   5.6269   23.243   4.7570 -4.165131 7.368239 
1 1 1  -34   19   21 o   18.372   3.5931   4.1245   0.9613   3.9967   2.1596   4.2271   1.7326   17.871   5.5034   18.872   4.6211 -1.000803 7.186265 
1 1 1  -34   19   22 o   58.247   1.7864   35.480   1.4041   35.565   3.3915   35.420   2.3962   57.861   2.9307   58.634   2.0433 -0.7727013 3.572719 
1 1 1  -34   19   23 o   39.578   2.1264   16.787   1.1800   20.026   2.4607   13.802   2.2671   43.395   2.8352   35.760   3.1699 7.634701 4.252854 
1 1 1  -34   19   24 o   27.743   3.2154   9.2695   1.1521   10.777   2.0675   7.3728   2.6020   31.477   3.2841   24.010   5.5291 7.466312 6.430870 
1 1 1  -34   19   25 o   22.651   5.4661   0.0000   0.0000  ?   ?    6.7000   2.4515  ?   ?    22.651   5.4661      ?      ? 
1 1 1  -34   20    1 o   12.150   3.5499  -0.0975   1.1142  -2.4699   2.1995   2.3378   2.2579   9.0859   4.3408   15.213   5.6181 -6.127234 7.099706 
1 1 1  -34   20    2 o   39.730   2.6170   16.621   1.4519   20.945   3.1488   12.921   2.6941   44.602   3.5299   34.858   3.8645 9.743610 5.233955 
1 1 1  -34   20    3 o   22.020   4.3068   5.6239   1.4081   8.4418   3.2594   3.4806   2.4791   26.522   6.2416   17.518   5.9359 9.003735 8.613509 
1 1 1  -34   20    4 o   22.237   3.5903   5.7021   1.1547   3.6587   2.3839   7.6216   2.2395   17.844   5.8208   26.630   4.2048 -8.786423 7.180649 
1 1 1  -34   20    5 o   17.693   4.3289   3.5392   1.3176   3.5850   2.8201   3.4990   2.4730   17.838   6.3096   17.547   5.9286 0.2912636 8.657864 
1 1 1  -34   20    6 o   18.913   4.1326   4.1772   1.2483   3.1764   2.8109   4.9766   2.2456   17.142   6.2754   20.684   5.3788 -3.541868 8.265167 
1 1 1  -34   20    7 o   45.839   2.3429   21.791   1.3297   22.748   3.7878   21.274   2.0490   46.047   4.1129   45.631   2.2452 0.4167023 4.685833 
1 1 1  -34   20    8 o   44.075   2.6940   20.021   1.3116   22.346   4.4390   19.046   1.8616   44.943   4.9385   43.207   2.1543 1.735733 5.387930 
1 1 1  -34   20    9 o   12.530   4.1045  -1.5778   1.6829  -2.4699   4.0950  -0.9554   2.8570   13.123   6.1540   11.938   5.4328 1.185200 8.208966 
1 1 1  -34   20   10 o   26.465   3.4582   8.2263   1.0482   6.7338   3.0597   9.0040   1.5944   23.412   6.3672   29.517   2.7008 -6.104603 6.916319 
1 1 1  -34   20   11 o   17.489   3.6553   3.3637   1.1339   0.2826   2.9952   5.2408   1.8248   13.357   5.8584   21.621   4.3729 -8.263515 7.310505 
1 1 1  -34   20   12 o   19.725   3.9928   4.6328   1.1469   3.2809   3.5174   5.2869   1.7019   17.579   6.8865   21.871   4.0429 -4.291510 7.985546 
1 1 1  -34   20   13 o   13.456   3.6666   1.6221   0.9845   1.7756   2.1012   1.4868   1.8524   13.903   5.3479   13.010   5.0177 0.8931570 7.333288 
1 1 1  -34   20   14 f   14.931   3.8760   2.2939   1.0588   2.1780   2.5221   2.3777   1.8248   15.078   5.8467   14.785   5.0902 0.2927151 7.752024 
1 1 1  -34   20   15 o   11.945   3.1789   1.0603   0.7356   0.0707   1.2411   2.5006   1.8063   8.9204   3.8405   14.970   5.0669 -6.049877 6.357867 
1 1 1  -34   20   16 o   17.210   3.8571   3.5140   1.0504   3.1979   2.5283   3.7386   1.7971   16.590   5.9635   17.831   4.8934 -1.240332 7.714131 
1 1 1  -34   20   17 o   28.907   2.5886   9.1135   1.0368   7.2253   2.0859   10.979   2.0613   25.647   4.0665   32.167   3.2041 -6.519461 5.177141 
1 1 1  -34   20   18 o   20.620   3.3436   4.8071   1.0475   8.4879   2.3900   1.9354   1.8647   27.578   4.3331   13.662   5.0935 13.91657 6.687256 
1 1 1  -34   20   19 o   23.268   3.1047   6.2405   0.9886   4.0612   1.8647   8.6999   2.1043   18.336   4.9635   28.199   3.7311 -9.863007 6.209461 
1 1 1  -34   20   20 o   15.452   3.7991   2.7825   0.9561   3.2625   2.6020   2.5037   1.5114   16.304   6.0290   14.601   4.6243 1.703407 7.598213 
1 1 1  -34   20   21 o   53.845   1.9565   30.491   1.4749   30.947   3.2195   30.106   2.7218   54.000   2.9810   53.691   2.5347 0.3080292 3.912910 
1 1 1  -34   20   22 o   18.137   3.7990   4.1798   1.0698   5.1579   2.1289   3.1918   2.1504   20.293   5.2173   15.980   5.5234 4.312668 7.597903 
1 1 1  -34   20   23 o   9.8893   3.0309   0.1992   0.6886   1.3455   1.9876  -0.4086   1.0537   12.446   5.0672   7.3329   3.3268 5.112797 6.061708 
1 1 1  -34   20   24 o   35.723   2.4954   14.122   1.2566   14.042   2.6204   14.196   2.4146   35.461   3.6948   35.986   3.3549 -0.5250053 4.990735 
1 1 1  -34   21    1 o   44.227   2.5832   20.788   1.5770   20.082   3.5482   21.353   2.8385   43.223   4.1044   45.231   3.1378 -2.007191 5.166470 
1 1 1  -34   21    2 o   29.165   3.3067   9.1796   1.2891   13.640   3.0781   5.9658   2.2180   35.491   4.3365   22.839   4.9932 12.65203 6.613397 
1 1 1  -34   21    3 o   20.741   4.0006   5.0372   1.1846   5.3453   2.7740   4.8077   2.0675   21.056   6.1845   20.426   5.0766 0.6308632 8.001275 
1 1 1  -34   21    4 o   25.686   3.6605   7.5613   1.2835   8.3098   2.6235   6.8444   2.5129   27.048   5.0375   24.324   5.3122 2.724489 7.320946 
1 1 1  -34   21    5 o   18.476   4.5175   3.9134   1.4004   4.6664   3.3515   3.3731   2.4054   19.718   6.8878   17.235   5.8470 2.482559 9.034915 
1 1 1  -34   21    6 o   38.433   3.5279   16.727   1.2278   15.753   4.6756   17.074   1.6650   35.920   6.7566   40.947   2.0331 -5.027401 7.055871 
1 1 1  -34   21    7 o   67.072   2.6568   46.312   1.8376   51.450   6.7492   44.390   2.5252   68.059   4.9583   66.085   1.9106 1.974373 5.313653 
1 1 1  -34   21    8 o   56.508   2.7139   34.406   1.6938   33.049   5.4497   35.018   2.4576   54.431   5.0061   58.585   2.0975 -4.154343 5.427773 
1 1 1  -34   21    9 o   22.491   4.3777   5.7666   1.1919   7.1608   4.3162   5.2347   1.6466   23.152   7.8323   21.830   3.9131 1.321856 8.755452 
1 1 1  -34   21   10 o   16.251   4.5596   2.3761   1.1839   4.0243   4.7032   1.8217   1.5821   19.182   7.7999   13.320   4.7244 5.862106 9.119159 
1 1 1  -34   21   11 f   28.509   3.7171   9.2303   1.1893   9.5109   3.7355   9.0993   1.7449   27.461   6.8231   29.556   2.9519 -2.094112 7.434257 
1 1 1  -34   21   12 o   43.029   2.8505   19.059   1.3551   22.352   4.6418   17.701   1.9139   44.503   5.2152   41.555   2.3028 2.947922 5.700988 
1 1 1  -34   21   13 o   18.715   3.3064   4.0412   0.9285   5.9013   1.8616   2.1903   1.8524   23.038   4.1956   14.393   5.1114 8.645657 6.612803 
1 1 1  -34   21   14 o   30.481   2.5810   9.8187   1.0888   11.121   2.5528   8.8504   1.8985   32.026   3.9855   28.936   3.2805 3.090765 5.161989 
1 1 1  -34   21   15 o   48.724   1.8914   24.703   1.3031   24.032   2.5743   25.390   2.6388   48.052   2.6787   49.397   2.6711 -1.344315 3.782853 
1 1 1  -34   21   16 o   41.533   1.9991   18.087   1.1645   17.787   2.4945   18.349   2.1842   41.065   3.0372   42.002   2.6001 -0.9360428 3.998142 
1 1 1  -34   21   17 o   10.816   3.1522   0.6656   0.7478   0.2335   1.2626   1.2933   1.8340   9.2172   3.9177   12.416   4.9393 -3.198557 6.304363 
1 1 1  -34   21   18 o   26.616   3.3140   8.4602   1.1539   6.1440   2.5283   10.405   2.1228   22.145   5.6810   31.086   3.4143 -8.941662 6.628067 
1 1 1  -34   21   19 f   12.365   3.3922   1.1850   0.8522   0.0307   1.4438   2.8477   2.0797   9.3234   4.0786   15.406   5.4215 -6.082644 6.784362 
1 1 1  -34   21   20 o   12.197   3.5382   0.8338   0.9271   2.7034   2.4545  -0.3011   1.4899   15.392   5.8202   9.0019   4.0251 6.389850 7.076431 
1 1 1  -34   21   21 o   22.332   3.1777   5.9237   0.9788   7.4250   1.9200   4.3622   1.9968   25.943   3.7003   18.721   5.1671 7.222935 6.355415 
1 1 1  -34   21   22 o   31.004   2.5190   10.573   1.1021   9.5846   2.1473   11.615   2.2641   29.448   3.6459   32.559   3.4769 -3.110401 5.037987 
1 1 1  -34   21   23 o   18.669   3.8595   4.4595   1.1839   2.2456   2.3255   6.7553   2.4115   14.215   5.5912   23.123   5.3216 -8.907249 7.718926 
1 1 1  -34   21   24 o   14.697   5.4434   0.0000   0.0000  ?   ?    2.6880   2.1228  ?   ?    14.697   5.4434      ?      ? 
1 1 1  -34   22    1 o   29.490   3.5817   9.8715   1.4321   13.191   3.0689   6.9673   2.6849   34.745   4.4164   24.235   5.6400 10.50937 7.163404 
1 1 1  -34   22    2 o   35.253   2.7279   13.033   1.3235   15.507   3.1918   11.280   2.2610   37.827   4.2189   32.679   3.4594 5.148582 5.455880 
1 1 1  -34   22    3 o   20.901   4.2613   5.2957   1.3346   4.7831   2.9123   5.7293   2.4637   19.823   6.4333   21.980   5.5900 -2.157194 8.522641 
1 1 1  -34   22    4 o   16.741   4.0986   3.1186   1.1985   3.9629   2.4361   2.3009   2.3593   18.324   5.8777   15.158   5.7137 3.165835 8.197158 
1 1 1  -34   22    5 f   14.334   3.9256   1.6304   1.2043   0.1382   2.5928   2.9245   2.2487   12.459   5.4578   16.209   5.6438 -3.749674 7.851137 
1 1 1  -34   22    6 o   54.554   2.7800   31.341   1.5245   33.187   5.6648   30.662   2.0859   54.203   5.2255   54.905   1.8995 -0.7014542 5.560014 
1 1 1  -34   22    7 o   14.350   3.8165   1.6989   0.9646   3.9537   2.7894   0.5069   1.4746   18.285   6.2936   10.415   4.3190 7.870013 7.633017 
1 1 1  -34   22    8 o   24.960   4.3790   6.9086   1.2754   9.5232   4.4882   5.8706   1.7818   26.495   7.8892   23.426   3.8030 3.068577 8.757936 
1 1 1  -34   22    9 o   11.004   3.5264  -1.0697   1.1057  -5.5081   4.0305   0.6083   1.5237   11.284   5.5015   10.723   4.4130 0.5614233 7.052736 
1 1 1  -34   22   10 f   30.620   4.0653   12.055   1.1972   8.4081   4.3223   13.452   1.6558   25.007   7.8030   36.232   2.2850 -11.22523 8.130694 
1 1 1  -34   22   11 o   34.076   4.2140   13.626   1.3357   13.630   5.1272   13.624   1.8063   31.773   8.0541   36.379   2.4826 -4.606201 8.428073 
1 1 1  -34   22   12 o   27.595   3.5581   9.0399   1.1425   7.4404   3.2348   9.9133   1.7664   24.334   6.5152   30.857   2.8622 -6.523077 7.116225 
1 1 1  -34   22   13 o   22.546   3.0233   5.7079   0.9273   6.0180   1.9446   5.4251   1.7725   23.090   4.3698   22.001   4.1793 1.088736 6.046600 
1 1 1  -34   22   14 f   13.289   3.5005   1.6853   0.8324   2.6296   2.1750   1.0998   1.3486   15.359   5.5301   11.219   4.2931 4.139586 7.000906 
1 1 1  -34   22   15 o   12.066   3.4559   1.0802   0.9095   1.0844   1.6681   1.0752   1.9999   11.774   4.7022   12.359   5.0659 -0.5856943 6.911848 
1 1 1  -34   22   16 o   14.965   3.9233   2.4388   1.0868   2.6757   2.5098   2.2579   1.9169   15.561   5.8850   14.368   5.1899 1.193200 7.846564 
1 1 1  -34   22   17 f   33.392   2.0982   11.822   0.9827   11.219   2.0736   12.365   1.8678   32.436   3.1965   34.349   2.7189 -1.913036 4.196398 
1 1 1  -34   22   18 o   22.446   3.5168   6.2789   1.1337   3.8369   2.4453   8.3896   2.1135   17.345   5.8953   27.547   3.8362 -10.20261 7.033585 
1 1 1  -34   22   19 o   10.652   3.1560   0.0302   0.8006  -1.3455   1.3179   2.1596   2.0398   7.1778   3.4045   14.125   5.3151 -6.947476 6.311980 
1 1 1  -34   22   20 o   11.717   3.4540   0.4725   0.9539   2.5037   2.3286  -0.9370   1.6159   14.868   5.6551   8.5654   3.9672 6.302854 6.907917 
1 1 1  -34   22   21 o   35.861   2.4122   13.933   1.2086   17.513   2.6511   10.933   2.2211   40.161   3.3007   31.562   3.5186 8.599009 4.824398 
1 1 1  -34   22   22 o   18.025   3.8371   4.1158   1.1829   1.8770   2.4484   6.2085   2.2886   13.791   5.6210   22.260   5.2248 -8.468342 7.674255 
1 1 1  -34   22   23 f   33.418   3.7414   0.0000   0.0000  ?   ?    12.534   2.5006  ?   ?    33.418   3.7414      ?      ? 
1 1 1  -34   23    1 o   16.652   4.1188   2.6607   1.2386   5.6279   3.0106   0.5868   2.1043   21.295   6.4858   12.008   5.0787 9.286735 8.237646 
1 1 1  -34   23    2 f   56.943   2.0799   33.439   1.6587   38.544   3.7171   29.325   2.9952   60.735   3.0601   53.150   2.8177 7.584808 4.159750 
1 1 1  -34   23    3 o   18.098   3.9969   3.6587   1.2980   0.8755   3.2256   5.5327   2.1719   14.349   6.1846   21.848   5.0649 -7.499661 7.993896 
1 1 1  -34   23    4 o   21.521   4.0063   5.5156   1.2494   6.8260   2.6143   4.3162   2.3931   24.026   5.5484   19.016   5.7807 5.009680 8.012568 
1 1 1  -34   23    5 o   15.222   4.4879   1.6844   1.5253   1.8524   3.9567   1.5790   2.4822   16.325   6.9370   14.120   5.6959 2.205286 8.975800 
1 1 1  -34   23    6 o   14.082   4.1932   1.1885   1.0264   3.4929   4.0120   0.3963   1.3793   18.206   7.2840   9.9588   4.1564 8.246853 8.386420 
1 1 1  -34   23    7 o   48.727   3.2150   26.143   1.5695   25.568   5.6586   26.364   2.1719   46.656   6.0642   50.798   2.1378 -4.141788 6.429998 
1 1 1  -34   23    8 o   23.474   3.7039   6.0850   1.0557   7.1946   3.2502   5.5511   1.5636   24.009   6.5771   22.939   3.4082 1.069403 7.407700 
1 1 1  -34   23    9 o   36.794   3.9623   16.218   1.3915   13.981   4.8538   17.117   1.9507   32.767   7.5557   40.820   2.3894 -8.053223 7.924509 
1 1 1  -34   23   10 o   32.512   3.9176   11.062   1.2001   15.302   4.9398   9.7014   1.5852   34.380   7.3960   30.644   2.5864 3.735945 7.835226 
1 1 1  -34   23   11 o   19.268   4.5634   4.1518   1.1947   5.7446   4.5343   3.5819   1.6220   20.872   7.9052   17.663   4.5612 3.209568 9.126728 
1 1 1  -34   23   12 o   22.491   4.3599   6.1644   1.2619   5.7907   4.6449   6.3037   1.7326   20.716   7.9556   24.267   3.5699 -3.550455 8.719852 
1 1 1  -34   23   13 o   16.264   3.8158   3.0906   1.0162   3.0628   2.3439   3.1119   1.7940   16.242   5.7515   16.287   5.0162 -0.4511642E-01 7.631641 
1 1 1  -34   23   14 f   27.057   2.8505   8.2907   1.0128   6.2976   2.1473   10.070   1.9169   23.256   4.7807   30.858   3.1060 -7.601913 5.701093 
1 1 1  -34   23   15 o   21.264   3.4640   5.1292   0.9926   7.4465   2.4852   3.5881   1.6527   25.033   5.1405   17.495   4.6447 7.538374 6.928053 
1 1 1  -34   23   16 o   11.493   3.3060   0.9517   0.8368   0.9216   1.8340   0.9769   1.5391   11.729   4.8367   11.257   4.5084 0.4718380 6.612047 
1 1 1  -34   23   17 o   15.984   3.5158   3.0345   0.9406   1.7142   1.9661   4.2455   1.8033   13.185   5.1519   18.784   4.7855 -5.599219 7.031565 
1 1 1  -34   23   18 o   33.617   2.4716   12.418   1.1130   11.185   2.6081   13.336   1.9415   31.625   4.1235   35.608   2.7262 -3.983477 4.943245 
1 1 1  -34   23   19 o   25.934   2.7001   7.4399   0.9836   7.9503   1.9077   6.8966   2.0306   27.032   3.5286   24.836   4.0880 2.196251 5.400192 
1 1 1  -34   23   20 o   21.070   3.7470   5.5597   1.1063   6.0211   2.4484   5.1794   2.0183   21.618   5.6140   20.523   4.9641 1.094442 7.493948 
1 1 1  -34   23   21 o   10.504   3.2812  -0.1685   0.9412  -1.2933   1.6251   1.3793   2.2364   8.1670   3.8399   12.841   5.3216 -4.674253 6.562347 
1 1 1  -34   23   22 o   21.010   5.3097   0.0000   0.0000  ?   ?    5.6402   2.2333  ?   ?    21.010   5.3097      ?      ? 
1 1 1  -34   24    1 o   26.681   3.6652   8.3511   1.3115   6.5833   2.9153   9.7966   2.3839   23.175   6.1761   30.186   3.9486 -7.011019 7.330473 
1 1 1  -34   24    2 o   18.808   3.8270   4.1267   1.1320   2.5098   2.2764   5.7262   2.2518   15.430   5.6474   22.187   5.1663 -6.756995 7.654017 
1 1 1  -34   24    3 o   37.825   2.7982   15.369   1.4904   15.440   3.1457   15.305   2.8324   37.767   4.1646   37.883   3.7383 -0.1156044 5.596335 
1 1 1  -34   24    4 o   22.820   4.1272   6.1144   1.3251   8.2514   3.0966   4.5158   2.3163   26.148   6.0387   19.493   5.6276 6.655005 8.254441 
1 1 1  -34   24    5 o   16.508   3.8676   2.9243   0.9307   3.6065   2.9583   2.6112   1.3578   17.761   6.4442   15.256   4.2784 2.505205 7.735118 
1 1 1  -34   24    6 o   18.494   4.6194   3.6155   1.1824   5.0135   4.8200   3.1611   1.5667   20.320   8.0314   16.668   4.5665 3.652029 9.238885 
1 1 1  -34   24    7 o   14.296   4.2212   1.4354   1.1029   2.5405   4.0581   1.0230   1.5145   17.113   7.1350   11.478   4.5129 5.635816 8.442410 
1 1 1  -34   24    8 f   19.175   4.0224   3.9837   1.0734   6.9980   3.1273   2.4084   1.6343   23.635   6.4413   14.715   4.8196 8.919861 8.044819 
1 1 1  -34   24    9 o   18.641   4.0019   3.6713   1.0295   6.9919   3.1611   2.0675   1.5268   23.490   6.5086   13.792   4.6583 9.698030 8.003843 
1 1 1  -34   24   10 o   25.705   4.1971   7.8988   1.0783   8.1439   4.4882   7.8213   1.4193   23.941   7.9869   27.469   2.5834 -3.528421 8.394281 
1 1 1  -34   24   11 o   18.371   4.2597   3.9089   1.2480   2.2088   4.4820   4.5650   1.7295   16.795   7.2651   19.947   4.4497 -3.152571 8.519494 
1 1 1  -34   24   12 o   18.023   4.6215   3.5166   1.1639   6.0979   4.6602   2.6573   1.5514   20.862   7.9811   15.185   4.6621 5.676570 9.242973 
1 1 1  -34   24   13 o   16.575   3.2746   2.2428   0.9050   7.3144   2.5467  -0.5530   1.4039   24.698   5.3082   8.4514   3.8361 16.24657 6.549243 
1 1 1  -34   24   14 o   20.279   3.3745   4.8979   0.9532   4.0919   2.0920   5.5726   1.7510   18.332   5.3664   22.225   4.0927 -3.892775 6.748931 
1 1 1  -34   24   15 o   13.234   3.1443   0.7110   0.9726  -3.1150   2.1074   3.9905   1.8063   8.1973   3.9931   18.270   4.8581 -10.07315 6.288590 
1 1 1  -34   24   16 o   10.458   3.1383   0.4703   0.8074   0.5499   1.5514   0.3840   1.6835   10.440   4.3854   10.477   4.4905 -0.3625870E-01 6.276632 
1 1 1  -34   24   17 o   17.890   3.7860   3.8450   1.0759   5.9259   2.3900   2.1412   1.9569   21.775   5.4866   14.005   5.2185 7.769690 7.572021 
1 1 1  -34   24   18 o   20.756   3.5207   5.2296   1.0237   4.6909   2.1074   5.7385   1.9907   19.469   5.2795   22.042   4.6594 -2.572680 7.041483 
1 1 1  -34   24   19 o   31.401   2.4700   10.568   1.0749   13.256   2.5436   8.6016   1.8616   34.642   3.6712   28.159   3.3055 6.483032 4.940094 
1 1 1  -34   24   20 o   15.371   4.0171   2.8723   1.1483   2.9430   2.6173   2.8170   2.0459   15.553   5.9722   15.188   5.3740 0.3648329 8.034147 
1 1 1  -34   24   21 o   13.096   5.2469   0.0000   0.0000  ?   ?    1.6957   2.0859  ?   ?    13.096   5.2469      ?      ? 
1 1 1  -34   24   22 o   11.766   4.9201   0.0000   0.0000  ?   ?    1.0691   1.9384  ?   ?    11.766   4.9201      ?      ? 
1 1 1  -34   25    1 o   30.269   3.2997   10.352   1.3416   9.8611   2.9860   10.752   2.4361   28.980   5.3530   31.558   3.8597 -2.578234 6.599366 
1 1 1  -34   25    2 o   34.225   2.7596   12.642   1.3337   12.958   2.7709   12.349   2.5713   34.566   4.0081   33.883   3.7944 0.6837578 5.519275 
1 1 1  -34   25    3 o   17.736   4.1152   3.6466   1.2437   2.2149   3.2563   4.5312   2.0122   15.831   6.4724   19.640   5.0841 -3.809847 8.230416 
1 1 1  -34   25    4 o   20.073   4.7541   4.9581   1.5174   5.2808   4.1748   4.7739   2.3839   20.283   7.6095   19.863   5.7010 0.4206142 9.508193 
1 1 1  -34   25    5 o   21.208   3.6523   5.2558   1.0138   4.8415   2.9368   5.4743   1.5483   19.701   6.4607   22.715   3.4081 -3.014509 7.304510 
1 1 1  -34   25    6 o   12.438   3.9976  -0.1304   1.2740  -0.4239   4.1411   0.0000   1.8401   14.365   6.5384   10.511   4.6013 3.853595 7.995133 
1 1 1  -34   25    7 o   18.959   4.4583   4.0152   1.1305   5.2654   4.5128   3.5973   1.5084   20.143   7.8188   17.775   4.2864 2.368231 8.916618 
1 1 1  -34   25    8 o   23.296   3.8727   7.3922   1.2420   1.3517   4.6879   9.5693   1.6896   16.308   7.2256   30.284   2.7896 -13.97597 7.745355 
1 1 1  -34   25    9 o   13.471   4.3148  -0.2075   1.4411   3.1212   4.4882  -1.7818   2.1228   17.649   7.4384   9.2926   4.3748 8.356528 8.629506 
1 1 1  -34   25   10 o   12.017   3.6410   0.6287   0.9909   0.0154   3.0874   0.9185   1.4592   12.984   5.8002   11.050   4.4027 1.933797 7.281910 
1 1 1  -34   25   11 o   15.797   4.2525   2.4078   1.1506   5.1610   3.5389   1.0813   1.7050   19.762   7.0602   11.832   4.7424 7.929505 8.505094 
1 1 1  -34   25   12 o   11.789   3.6486   0.1784   1.1059  -1.2227   3.2348   0.9062   1.6804   12.126   5.6152   11.452   4.6603 0.6743183 7.297194 
1 1 1  -34   25   13 o   32.244   2.3862   11.261   1.0664   9.3266   2.2026   13.077   2.0675   29.265   3.7632   35.222   2.9349 -5.957102 4.772349 
1 1 1  -34   25   14 o   11.498   3.3828   0.6574   0.9421  -0.3103   2.1105   1.4377   1.7019   10.604   4.7646   12.392   4.8033 -1.788483 6.765589 
1 1 1  -34   25   15 o   11.692   3.5403   0.6399   1.0317   0.2918   2.4115   0.9001   1.8033   11.843   5.2232   11.541   4.7804 0.3027067 7.080500 
1 1 1  -34   25   16 o   10.760   3.2413   0.4924   0.8521   0.4332   1.9692   0.5376   1.5022   11.195   4.8288   10.324   4.3250 0.8709297 6.482512 
1 1 1  -34   25   17 o   33.909   2.5398   12.238   1.1875   15.280   2.8662   10.085   2.0275   37.211   3.8512   30.607   3.3122 6.603781 5.079615 
1 1 1  -34   25   18 o   11.079   3.0794   0.9116   0.7419   1.7910   1.4930   0.0430   1.4746   12.771   4.5834   9.3867   4.1138 3.384036 6.158858 
1 1 1  -34   25   19 o   28.468   2.9293   9.0623   1.1499   10.497   2.7341   8.0210   1.9845   30.027   4.5527   26.909   3.6875 3.118296 5.858686 
1 1 1  -34   25   20 o   19.526   4.5637   4.7998   1.3896   9.4280   3.9076   2.2456   2.1565   24.948   7.3442   14.104   5.4195 10.84397 9.127332 
1 1 1  -34   25   21 f   18.761   5.6614   0.0000   0.0000  ?   ?    4.7186   2.3009  ?   ?    18.761   5.6614      ?      ? 
1 1 1  -34   26    1 o   25.019   3.8046   7.3799   1.2676   8.3374   3.0689   6.7062   2.1596   25.886   6.0337   24.153   4.6361 1.732866 7.609149 
1 1 1  -34   26    2 o   18.099   3.9215   3.9506   1.1244   2.9860   2.2487   4.9152   2.2487   16.066   5.6390   20.133   5.4510 -4.067579 7.842964 
1 1 1  -34   26    3 o   23.962   3.9554   7.0914   1.4081   4.2179   2.9245   9.7597   2.7156   18.420   6.4341   29.503   4.6023 -11.08317 7.910710 
1 1 1  -34   26    4 o   14.335   4.5436   0.3891   1.8062   1.2380   4.4943  -0.1812   3.0198   15.960   7.0728   12.709   5.7054 3.251247 9.087146 
1 1 1  -34   26    5 o   12.165   3.8137   0.2449   1.0774  -1.3824   4.0458   0.8356   1.4684   13.412   6.2371   10.917   4.3906 2.494588 7.627474 
1 1 1  -34   26    6 o   19.848   3.8920   4.5349   1.0144   5.8307   3.0597   3.8922   1.5176   21.200   6.5552   18.496   4.1977 2.704527 7.784006 
1 1 1  -34   26    7 o   19.587   4.7601   3.9083   1.1756   9.6676   4.8230   2.0521   1.5544   25.487   8.2795   13.687   4.6994 11.80042 9.520177 
1 1 1  -34   26    8 o   38.926   3.0047   15.689   1.3014   19.940   4.5005   13.959   1.8309   41.161   5.4669   36.692   2.4950 4.469116 6.009332 
1 1 1  -34   26    9 o   29.029   4.4532   10.412   1.3085   10.887   5.0473   10.245   1.7664   26.788   8.4468   31.270   2.8245 -4.481369 8.906470 
1 1 1  -34   26   10 o   15.187   4.4103   2.0283   1.1308   3.9229   4.4636   1.3855   1.5145   18.279   7.5430   12.096   4.5724 6.183230 8.820615 
1 1 1  -34   26   11 o   24.575   4.0188   8.2549   1.2372   4.2947   4.3653   9.8212   1.7265   18.559   7.5261   30.591   2.8219 -12.03155 8.037691 
1 1 1  -34   26   12 o   21.979   2.9369   5.4652   0.8891   4.8261   1.8094   6.0826   1.7480   20.321   4.5641   23.638   3.6974 -3.316904 5.873839 
1 1 1  -34   26   13 o   11.830   3.4521   0.9800   0.9331   0.9185   2.0306   1.0322   1.7265   12.012   5.0300   11.649   4.7294 0.3626585 6.904220 
1 1 1  -34   26   14 o   16.173   3.8875   3.1621   1.0265   3.6772   2.5590   2.8170   1.7142   17.007   6.0109   15.340   4.9315 1.667299 7.774955 
1 1 1  -34   26   15 o   14.137   3.6837   2.1935   0.9659   2.1228   2.2026   2.2487   1.7203   14.193   5.4721   14.080   4.9332 0.1133385 7.367483 
1 1 1  -34   26   16 o   11.333   3.4603   0.4132   1.0204  -0.0645   2.2272   0.8172   1.8831   11.093   4.9417   11.574   4.8451 -0.4808912 6.920645 
1 1 1  -34   26   17 o   23.670   3.2745   6.4352   1.0133   7.6646   2.6112   5.6555   1.6558   24.701   5.4327   22.639   3.6571 2.062553 6.548919 
1 1 1  -34   26   18 o   25.783   2.7407   7.3482   0.9856   8.5586   2.2548   6.4082   1.7510   27.481   4.1026   24.085   3.6351 3.395212 5.481344 
1 1 1  -34   26   19 o   15.012   5.1354   0.0000   0.0000  ?   ?    2.7525   1.8555  ?   ?    15.012   5.1354      ?      ? 
1 1 1  -34   26   20 o   18.423   4.6693   0.0000   0.0000  ?   ?    4.1779   1.7234  ?   ?    18.423   4.6693      ?      ? 
1 1 1  -34   27    1 o   12.409   4.0463  -1.0926   1.6584  -0.3656   3.0290  -1.9722   3.6649   12.488   5.6542   12.331   5.7896 0.1569252 8.092519 
1 1 1  -34   27    2 o   12.481   4.1007  -1.3724   1.7249  -0.3932   2.9737  -2.7249   4.1073   12.370   5.6016   12.592   5.9904 -0.2218218 8.201397 
1 1 1  -34   27    3 o   21.739   3.8246   6.0676   1.2548   2.6204   3.6219   7.8950   1.9200   16.381   6.7794   27.097   3.5428 -10.71626 7.649292 
1 1 1  -34   27    4 o   32.635   3.9038   12.076   1.1802   13.913   4.6725   11.455   1.5790   31.981   7.4388   33.289   2.3716 -1.307947 7.807680 
1 1 1  -34   27    5 o   33.778   4.1212   14.619   1.2714   11.640   4.6848   15.729   1.7449   28.478   7.9342   39.079   2.2325 -10.60059 8.242330 
1 1 1  -34   27    6 o   11.359   3.8446  -4.0718   1.8358  -8.3712   4.5220  -1.1336   3.0904   10.774   5.3587   11.943   5.5144 -1.169040 7.689203 
1 1 1  -34   27    7 o   36.382   2.6281   13.949   1.1222   15.572   3.4959   13.182   1.6527   37.033   4.7200   35.731   2.3128 1.302368 5.256190 
1 1 1  -34   27    8 o   18.845   4.4016   3.8865   1.6279   7.9780   3.2993  -0.0983   3.2133   24.676   6.5677   13.014   5.8618 11.66117 8.803166 
1 1 1  -34   27    9 o   12.884   4.0047   0.6556   1.0483  -1.2841   4.9060   1.1827   1.3332   14.440   6.7651   11.328   4.2877 3.111845 8.009438 
1 1 1  -34   27   10 o   16.633   4.8119   2.6260   1.1746   6.7154   5.5081   1.5176   1.4930   20.961   8.4730   12.305   4.5636 8.656493 9.623780 
1 1 1  -34   27   11 o   19.285   4.5954   3.9014   1.1004   9.6399   4.5035   2.0459   1.4561   25.095   7.9858   13.476   4.5493 11.61980 9.190706 
1 1 1  -34   27   12 o   21.731   2.8005   5.3643   0.8270   4.7493   1.7633   5.9075   1.5575   20.070   4.5040   23.391   3.3293 -3.320509 5.600958 
1 1 1  -34   27   13 o   18.032   3.8966   4.0461   1.0620   4.0704   2.7064   4.0305   1.7480   17.728   6.1898   18.336   4.7349 -0.6085815 7.793171 
1 1 1  -34   27   14 o   16.190   3.7609   3.1630   0.9879   3.4283   2.1627   2.9399   1.8186   16.695   5.5442   15.685   5.0832 1.009463 7.521752 
1 1 1  -34   27   15 o   14.149   3.5372   2.2747   0.8902   1.9261   2.0060   2.5528   1.6005   13.588   5.2256   14.710   4.7688 -1.122078 7.074452 
1 1 1  -34   27   16 o   16.129   3.7619   3.1481   0.9698   4.3284   2.3409   2.3132   1.6558   18.203   5.7539   14.055   4.8479 4.147938 7.523880 
1 1 1  -34   27   17 o   9.1700   2.9805  -1.2045   0.8893   0.6083   2.0060  -2.6481   1.5974   11.375   4.8896   6.9648   3.4096 4.410305 5.961016 
1 1 1  -34   27   18 o   28.134   3.2540   0.0000   0.0000  ?   ?    8.5954   1.8309  ?   ?    28.134   3.2540      ?      ? 
1 1 1  -34   27   19 o   21.482   4.2262   0.0000   0.0000  ?   ?    5.4436   1.7510  ?   ?    21.482   4.2262      ?      ? 
1 1 1  -34   28    1 o   12.568   3.8330   0.5968   1.2373  -0.3471   3.0413   1.2442   2.0859   12.446   5.6486   12.689   5.1828 -0.2429762 7.666051 
1 1 1  -34   28    2 o   21.508   4.1518   5.8030   1.3017   7.0932   2.8078   4.6879   2.4269   23.707   5.9308   19.309   5.8117 4.397533 8.303669 
1 1 1  -34   28    3 o   28.822   3.5684   8.8172   1.1080   12.574   3.9352   7.3451   1.5421   31.243   6.5118   26.401   2.9206 4.841362 7.136807 
1 1 1  -34   28    4 o   20.026   3.9125   4.3779   1.0216   8.1162   3.1795   2.6081   1.5053   25.053   6.3376   14.999   4.5897 10.05403 7.824986 
1 1 1  -34   28    5 o   21.229   3.7153   5.9694   1.1329   0.8141   4.4175   7.7476   1.5237   15.292   6.8811   27.166   2.8044 -11.87402 7.430680 
1 1 1  -34   28    6 o   32.232   4.0277   14.302   1.1741   8.8627   4.2947   16.349   1.6159   24.550   7.7970   39.914   2.0242 -15.36366 8.055451 
1 1 1  -34   28    7 o   14.365   3.8698   1.6864   1.0345  -1.2595   4.4083   2.5897   1.3517   13.760   6.4407   14.969   4.2917 -1.208846 7.739596 
1 1 1  -34   28    8 o   21.365   3.7859   5.8605   1.0213   3.9291   3.7048   6.5956   1.4100   17.708   7.0280   25.022   2.8176 -7.314169 7.571721 
1 1 1  -34   28    9 o   17.070   4.1017   3.5439   1.1518   3.1181   3.3884   3.7632   1.7449   16.451   6.6473   17.688   4.8074 -1.237265 8.203492 
1 1 1  -34   28   10 o   21.579   3.9968   5.3538   1.0040   7.8059   3.6250   4.4145   1.3885   23.306   7.1206   19.852   3.6324 3.454214 7.993554 
1 1 1  -34   28   11 o   14.851   3.4963   2.3172   0.9560  -0.0707   3.0106   3.4283   1.4008   12.501   5.6499   17.201   4.1200 -4.699953 6.992565 
1 1 1  -34   28   12 f   30.547   2.3245   9.6898   0.9738   13.348   2.3962   7.1854   1.6404   35.163   3.4072   25.932   3.1630 9.231438 4.649078 
1 1 1  -34   28   13 o   11.679   3.3784   0.9822   0.8784   1.3855   1.9292   0.6451   1.6128   12.597   5.0464   10.761   4.4930 1.835669 6.756739 
1 1 1  -34   28   14 o   15.559   3.3172   2.8056   0.8152   4.2547   1.8186   1.6282   1.4776   18.709   4.8289   12.409   4.5492 6.300282 6.634304 
1 1 1  -34   28   15 o   12.370   3.4782   1.0975   0.8317   3.2563   2.4146  -0.0369   1.2687   16.079   5.8231   8.6606   3.8056 7.417957 6.956368 
1 1 1  -34   28   16 o   12.104   3.3981   1.2313   0.8363   2.3808   2.0890   0.4639   1.3947   14.362   5.3838   9.8454   4.1478 4.516641 6.796290 
1 1 1  -34   28   17 o   20.093   4.4088   0.0000   0.0000  ?   ?    4.8046   1.7234  ?   ?    20.093   4.4088      ?      ? 
1 1 1  -34   28   18 o   13.136   5.1223   0.0000   0.0000  ?   ?    1.8555   1.9415  ?   ?    13.136   5.1223      ?      ? 
1 1 1  -34   29    1 f   12.439   3.5131   1.1569   0.9880  -0.0430   2.2272   2.1135   1.7756   11.100   4.9433   13.779   4.9932 -2.679241 7.026226 
1 1 1  -34   29    2 o   14.040   4.4916   0.4125   1.9074   0.4700   3.8615   0.3564   3.7693   14.141   6.3945   13.938   6.3093 0.2032938 8.983177 
1 1 1  -34   29    3 o   22.308   4.6324   5.5531   1.2082   11.720   4.6848   3.4099   1.6282   27.719   8.0037   16.897   4.6667 10.82264 9.264828 
1 1 1  -34   29    4 o   22.215   3.5261   5.1015   0.9137   9.6829   3.1488   3.2287   1.2872   27.631   5.8743   16.800   3.9022 10.83108 7.052301 
1 1 1  -34   29    5 o   23.531   3.6454   5.9377   0.9264   9.0317   3.4560   4.8046   1.2657   25.801   6.6556   21.261   2.9765 4.540545 7.290865 
1 1 1  -34   29    6 o   13.364   4.0743   1.1662   1.0751   0.5745   4.6234   1.3455   1.4008   15.015   6.8553   11.712   4.4051 3.303493 8.148602 
1 1 1  -34   29    7 o   31.576   3.6563   10.073   1.1919   18.005   4.7217   7.3943   1.5944   36.816   6.6567   26.335   3.0271 10.48058 7.312610 
1 1 1  -34   29    8 o   24.835   4.5126   7.1150   1.1659   11.256   4.9981   5.8552   1.5206   26.344   8.4159   23.325   3.2596 3.018639 9.025135 
1 1 1  -34   29    9 f   25.735   4.3026   9.3285   1.2533   6.1194   5.2163   10.343   1.6497   20.059   8.1949   31.412   2.6258 -11.35335 8.605277 
1 1 1  -34   29   10 o   27.999   4.3253   7.9517   1.1421   15.913   5.2562   5.7416   1.4592   32.807   8.0583   23.191   3.1461 9.616539 8.650689 
1 1 1  -34   29   11 o   23.374   4.5304   5.7778   1.0422   11.769   4.9828   4.1933   1.3179   27.322   8.3485   19.426   3.5217 7.896463 9.060876 
1 1 1  -34   29   12 o   34.959   2.2071   12.545   1.0381   16.684   2.7156   9.9840   1.6804   39.152   3.4680   30.766   2.7309 8.386805 4.414228 
1 1 1  -34   29   13 o   11.499   3.3111   0.8675   0.8343   2.1074   2.0060  -0.0154   1.4285   13.830   5.2522   9.1686   4.0334 4.661159 6.622219 
1 1 1  -34   29   14 o   17.947   3.7863   3.8264   0.9705   6.0611   2.6450   2.5313   1.5329   21.333   5.9676   14.560   4.6617 6.772839 7.572595 
1 1 1  -34   29   15 o   22.932   2.9802   6.0127   0.9308   8.6016   2.1012   3.9537   1.6712   27.785   3.7813   18.080   4.6073 9.704638 5.960305 
1 1 1  -34   29   16 o   20.320   4.1122   0.0000   0.0000  ?   ?    4.8169   1.6128  ?   ?    20.320   4.1122      ?      ? 
1 1 1  -34   29   17 o   9.3558   4.1541   0.0000   0.0000  ?   ?   -0.0676   1.5606  ?   ?    9.3558   4.1541      ?      ? 
1 1 1  -34   30    1 o   24.831   3.5709   7.5361   1.2196   5.3115   2.5682   9.5478   2.3224   20.293   5.9475   29.369   3.9538 -9.075987 7.141831 
1 1 1  -34   30    2 o   14.141   3.7138   2.0127   0.9851   0.9001   2.9798   2.5620   1.4715   13.482   5.8787   14.800   4.5398 -1.318303 7.427576 
1 1 1  -34   30    3 o   27.927   4.2653   9.3059   1.0497   11.148   4.8138   8.7921   1.3425   26.734   8.2133   29.121   2.3050 -2.387033 8.530618 
1 1 1  -34   30    4 o   25.381   4.3574   6.9914   1.1446   12.362   4.7770   5.2992   1.5053   28.610   8.0252   22.151   3.3977 6.458881 8.714810 
1 1 1  -34   30    5 o   16.518   4.8363   2.7230   1.6026   6.2269   4.8015   0.9677   2.4054   20.325   8.0216   12.710   5.4051 7.615301 9.672647 
1 1 1  -34   30    6 f   10.726   3.3883  -0.1364   0.9738  -1.4807   2.9522   0.5253   1.4531   11.256   5.2690   10.196   4.2614 1.060323 6.776539 
1 1 1  -34   30    7 o   14.189   4.2096   1.1015   1.5189   3.3946   3.0751  -1.1366   3.0013   16.747   6.4637   11.632   5.3948 5.115393 8.419268 
1 1 1  -34   30    8 o   16.254   4.5717   2.0422   1.0027   8.5524   4.8261   0.3348   1.2657   23.149   8.2474   9.3583   3.9474 13.79067 9.143342 
1 1 1  -34   30    9 f   20.211   4.1609   5.1132   1.1158   3.2625   5.3023   5.6064   1.4131   17.506   7.7296   22.917   3.0832 -5.410677 8.321825 
1 1 1  -34   30   10 o   18.560   3.9930   4.1428   1.0274   2.9676   4.5865   4.4820   1.3240   16.736   7.2957   20.384   3.2477 -3.647610 7.985916 
1 1 1  -34   30   11 o   20.095   4.3132   4.9951   1.1023   5.7323   4.9367   4.7831   1.4193   19.233   7.9340   20.957   3.3861 -1.724253 8.626317 
1 1 1  -34   30   12 o   11.938   3.2941   1.2879   0.7784   2.1043   1.8954   0.7188   1.3210   13.723   5.1315   10.153   4.1319 3.570274 6.588253 
1 1 1  -34   30   13 f   23.465   3.1714   6.0081   0.9804   10.107   2.6819   3.6465   1.5452   29.459   4.5519   17.471   4.4173 11.98798 6.342893 
1 1 1  -34   30   14 o   14.862   4.6711   0.0000   0.0000  ?   ?    2.6634   1.5452  ?   ?    14.862   4.6711      ?      ? 
1 1 1  -34   30   15 o   16.928   4.2348   0.0000   0.0000  ?   ?    3.4130   1.4316  ?   ?    16.928   4.2348      ?      ? 
1 1 1  -34   30   16 o   7.1447   3.4000   0.0000   0.0000  ?   ?   -1.3025   1.3240  ?   ?    7.1447   3.4000      ?      ? 
1 1 1  -34   31    1 o   15.974   3.9346   2.6619   1.0539  -0.2857   4.8630   3.4775   1.3455   14.574   6.8007   17.374   3.9592 -2.800169 7.869234 
1 1 1  -34   31    2 o   17.563   3.7712   3.6006   0.8725   4.3561   3.1058   3.3055   1.2134   18.035   6.5970   17.091   3.6563 0.9436989 7.542452 
1 1 1  -34   31    3 f   40.782   2.8638   17.482   1.2163   21.473   4.4913   15.999   1.6681   42.202   5.3211   39.362   2.1189 2.840015 5.727515 
1 1 1  -34   31    4 o   14.307   3.6706   1.7755   1.0174  -1.6220   3.9782   2.9430   1.3670   12.754   5.9998   15.861   4.2303 -3.107076 7.341195 
1 1 1  -34   31    5 o   31.045   4.4471   12.494   1.1615   12.396   5.2685   12.521   1.4899   27.283   8.6329   34.807   2.1402 -7.524673 8.894254 
1 1 1  -34   31    6 o   15.447   3.8060   2.3588   0.9145  -0.7404   4.9582   3.0597   1.1213   14.402   6.7571   16.493   3.5048 -2.090499 7.611984 
1 1 1  -34   31    7 o   12.038   4.0232  -0.9242   1.5045  -0.1475   4.4728  -1.3179   2.2671   14.222   6.5924   9.8543   4.6136 4.368059 8.046419 
1 1 1  -34   31    8 o   21.818   4.1088   5.8802   0.9991   6.6908   4.2885   5.6340   1.3025   20.603   7.7158   23.033   2.8275 -2.429991 8.217566 
1 1 1  -34   31    9 o   12.519   3.8169   1.0790   0.9085   1.9692   3.5881   0.7772   1.2165   14.991   6.4927   10.048   4.0147 4.942700 7.633728 
1 1 1  -34   31   10 o   13.341   4.1171   0.9144   1.4762  -0.1628   3.6035   1.6620   2.5006   13.106   6.0119   13.576   5.6266 -0.4699526 8.234210 
1 1 1  -34   31   11 o   19.265   3.9975   4.3049   0.9010   5.8798   3.9137   3.8339   1.1704   19.657   7.3691   18.872   3.1009 0.7850780 7.994949 
1 1 1  -34   31   12 o   27.999   3.2388   8.5202   1.0577   11.904   3.3669   6.9704   1.5421   30.520   5.7271   25.478   3.0264 5.041605 6.477535 
1 1 1  -34   31   13 o   25.156   3.0286   0.0000   0.0000  ?   ?    6.8106   1.5237  ?   ?    25.156   3.0286      ?      ? 
1 1 1  -34   31   14 o   6.9556   3.3158   0.0000   0.0000  ?   ?   -1.3025   1.2657  ?   ?    6.9556   3.3158      ?      ? 
1 1 1  -34   32    1 o   13.873   4.3225   1.3648   0.9286   5.0319   4.8415   0.4946   1.1489   18.466   7.7515   9.2796   3.8277 9.186685 8.645017 
1 1 1  -34   32    2 o   20.332   4.3489   4.8571   0.9952   7.7445   4.5373   4.0458   1.2749   21.665   7.9690   18.998   3.4855 2.667656 8.697854 
1 1 1  -34   32    3 o   11.966   3.6610   0.7435   0.8998   2.5129   3.0413   0.0000   1.2780   15.186   6.2396   8.7456   3.8314 6.440675 7.322048 
1 1 1  -34   32    4 o   20.606   3.7162   5.0275   0.9086   5.9781   3.2410   4.6571   1.2626   20.373   6.7870   20.839   3.0294 -0.4663467 7.432389 
1 1 1  -34   32    5 o   11.641   3.6318   0.4184   0.9335  -1.4746   4.0458   0.9861   1.2134   12.781   6.0237   10.501   4.0588 2.280256 7.263578 
1 1 1  -34   32    6 o   15.937   4.0315   2.8408   1.0081   2.1166   4.3899   3.0566   1.3087   15.706   6.9712   16.169   4.0514 -0.4633570 8.062972 
1 1 1  -34   32    7 o   13.003   4.3061  -1.0223   1.9932  -1.6466   4.2977  -0.4823   3.7171   12.996   6.1565   13.009   6.0223 -0.1353836E-01 8.612229 
1 1 1  -34   32    8 o   19.461   4.4342   4.5920   1.0342   6.3314   5.3146   4.1718   1.2841   19.612   8.1702   19.310   3.4492 0.3018188 8.868475 
1 1 1  -34   32    9 o   26.749   4.5687   8.3864   1.0646   13.127   5.4344   7.2315   1.3240   27.267   8.7820   26.231   2.5238 1.036272 9.137473 
1 1 1  -34   32   10 o   21.634   2.7193   0.0000   0.0000  ?   ?    4.9613   1.1766  ?   ?    21.634   2.7193      ?      ? 
1 1 1  -34   32   11 o   10.761   4.1402   0.0000   0.0000  ?   ?    1.0813   1.2595  ?   ?    10.761   4.1402      ?      ? 
1 1 1  -34   32   12 o   6.2641   2.9760   0.0000   0.0000  ?   ?   -1.0568   1.0107  ?   ?    6.2641   2.9760      ?      ? 
1 1 1  -34   32   13 o   29.839   2.6819   0.0000   0.0000  ?   ?    9.4925   1.6005  ?   ?    29.839   2.6819      ?      ? 
1 1 1  -34   33    1 o   12.083   4.2455   0.0000   0.0000  ?   ?    1.6067   1.2749  ?   ?    12.083   4.2455      ?      ? 
1 1 1  -34   33    2 o   19.253   5.2435   5.2997   1.9776   9.2805   4.8630   2.5713   3.3331   23.127   8.2749   15.378   6.4423 7.749084 10.48699 
1 1 1  -34   33    3 o   24.565   4.3788   7.8613   1.0293   8.7306   5.1886   7.6462   1.2841   22.086   8.4296   27.043   2.3741 -4.957212 8.757524 
1 1 1  -34   33    4 o   18.026   4.5726   3.6752   0.9801   6.6816   5.7201   3.0536   1.1827   19.730   8.3603   16.322   3.7067 3.407936 9.145201 
1 1 1  -34   33    5 o   43.036   3.3548   18.977   1.1837   27.946   5.9013   16.727   1.4807   45.718   6.4540   40.353   1.8347 5.365559 6.709681 
1 1 1  -34   33    6 o   16.053   3.5305   0.0000   0.0000  ?   ?    2.9276   1.1028  ?   ?    16.053   3.5305      ?      ? 
1 1 1  -34   33    7 o   13.941   4.0822   0.0000   0.0000  ?   ?    2.2764   1.2104  ?   ?    13.941   4.0822      ?      ? 
1 1 1  -34   33    8 o   13.057   4.1149   0.0000   0.0000  ?   ?    1.9814   1.1981  ?   ?    13.057   4.1149      ?      ? 
1 1 1  -34   33    9 o   16.553   3.5037   0.0000   0.0000  ?   ?    3.1181   1.1244  ?   ?    16.553   3.5037      ?      ? 
1 1 1  -34   33   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -34   34    1 o   19.948   3.1109   0.0000   0.0000  ?   ?    4.3254   1.2411  ?   ?    19.948   3.1109      ?      ? 
1 1 1  -34   34    2 o   24.149   2.6523   0.0000   0.0000  ?   ?    6.1962   1.2810  ?   ?    24.149   2.6523      ?      ? 
1 1 1  -34   34    3 o   21.676   2.7565   0.0000   0.0000  ?   ?    5.0135   1.1950  ?   ?    21.676   2.7565      ?      ? 
1 1 1  -34   34    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -34   34    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -34   34    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -34   34    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33    0    1 o   42.527   3.1776   18.564   2.6726   18.564   2.6726   18.564   2.6726   42.527   3.1776   42.527   3.1776 0.000000 0.000000 
1 1 1  -33    0    2 o   9.3317   5.8904   0.5806   2.2825   0.5806   2.2825   0.5806   2.2825   9.3317   5.8904   9.3317   5.8904 0.000000 0.000000 
1 1 1  -33    0    3 o   9.5245   6.0394   0.5560   2.4238   0.5560   2.4238   0.5560   2.4238   9.5245   6.0394   9.5245   6.0394 0.000000 0.000000 
1 1 1  -33    0    4 o   78.600   2.5385   62.358   3.9813   62.358   3.9813   62.358   3.9813   78.600   2.5385   78.600   2.5385 0.000000 0.000000 
1 1 1  -33    0    5 o   42.375   3.3505   18.484   2.8047   18.484   2.8047   18.484   2.8047   42.375   3.3505   42.375   3.3505 0.000000 0.000000 
1 1 1  -33    0    6 o   12.925   6.5051   2.5743   2.0521   2.5743   2.0521   2.5743   2.0521   12.925   6.5051   12.925   6.5051 0.000000 0.000000 
1 1 1  -33    0    7 o   9.9843   6.1912   0.9247   2.3992   0.9247   2.3992   0.9247   2.3992   9.9843   6.1912   9.9843   6.1912 0.000000 0.000000 
1 1 1  -33    0    8 f   19.962   5.4219   4.8599   1.8678   4.8599   1.8678   4.8599   1.8678   19.962   5.4219   19.962   5.4219 0.000000 0.000000 
1 1 1  -33    0    9 o   46.963   2.8943   22.505   2.6972   22.505   2.6972   22.505   2.6972   46.963   2.8943   46.963   2.8943 0.000000 0.000000 
1 1 1  -33    0   10 o   74.936   2.3686   56.678   3.5420   56.678   3.5420   56.678   3.5420   74.936   2.3686   74.936   2.3686 0.000000 0.000000 
1 1 1  -33    0   11 o   49.542   3.0626   25.089   3.0106   25.089   3.0106   25.089   3.0106   49.542   3.0626   49.542   3.0626 0.000000 0.000000 
1 1 1  -33    0   12 o   30.691   3.2686   9.8550   1.9661   9.8550   1.9661   9.8550   1.9661   30.691   3.2686   30.691   3.2686 0.000000 0.000000 
1 1 1  -33    0   13 o   80.743   2.2735   65.793   3.6649   65.793   3.6649   65.793   3.6649   80.743   2.2735   80.743   2.2735 0.000000 0.000000 
1 1 1  -33    0   14 o   57.930   2.4944   34.035   2.8785   34.035   2.8785   34.035   2.8785   57.930   2.4944   57.930   2.4944 0.000000 0.000000 
1 1 1  -33    0   15 o  117.327   2.3022  138.845   5.3975  138.845   5.3975  138.845   5.3975  117.327   2.3022  117.327   2.3022 0.000000 0.000000 
1 1 1  -33    0   16 o   70.246   2.0967   49.797   2.9399   49.797   2.9399   49.797   2.9399   70.246   2.0967   70.246   2.0967 0.000000 0.000000 
1 1 1  -33    0   17 o   10.036   5.5879   1.4961   1.6404   1.4961   1.6404   1.4961   1.6404   10.036   5.5879   10.036   5.5879 0.000000 0.000000 
1 1 1  -33    0   18 o   28.926   3.3080   8.8381   1.8708   8.8381   1.8708   8.8381   1.8708   28.926   3.3080   28.926   3.3080 0.000000 0.000000 
1 1 1  -33    0   19 o   23.040   3.9589   5.8276   1.6773   5.8276   1.6773   5.8276   1.6773   23.040   3.9589   23.040   3.9589 0.000000 0.000000 
1 1 1  -33    0   20 o   7.8921   4.9260   0.5530   1.5421   0.5530   1.5421   0.5530   1.5421   7.8921   4.9260   7.8921   4.9260 0.000000 0.000000 
1 1 1  -33    0   21 o   83.131   2.4064   70.131   3.9936   70.131   3.9936   70.131   3.9936   83.131   2.4064   83.131   2.4064 0.000000 0.000000 
1 1 1  -33    0   22 o   25.003   5.3881   7.3728   2.3624   7.3728   2.3624   7.3728   2.3624   25.003   5.3881   25.003   5.3881 0.000000 0.000000 
1 1 1  -33    0   23 o   13.428   6.9230   2.9829   2.3562   2.9829   2.3562   2.9829   2.3562   13.428   6.9230   13.428   6.9230 0.000000 0.000000 
1 1 1  -33    0   24 o   16.783   7.0287   4.3254   2.3531   4.3254   2.3531   4.3254   2.3531   16.783   7.0287   16.783   7.0287 0.000000 0.000000 
1 1 1  -33    0   25 o   14.558   6.0399   3.2010   1.7418   3.2010   1.7418   3.2010   1.7418   14.558   6.0399   14.558   6.0399 0.000000 0.000000 
1 1 1  -33    0   26 o   9.0387   5.7928   0.6420   2.2825   0.6420   2.2825   0.6420   2.2825   9.0387   5.7928   9.0387   5.7928 0.000000 0.000000 
1 1 1  -33    0   27 o   12.961   6.8001   2.9215   2.3009   2.9215   2.3009   2.9215   2.3009   12.961   6.8001   12.961   6.8001 0.000000 0.000000 
1 1 1  -33    0   28 o   18.444   5.9898   4.6479   1.9476   4.6479   1.9476   4.6479   1.9476   18.444   5.9898   18.444   5.9898 0.000000 0.000000 
1 1 1  -33    0   29 o   21.350   6.9501   6.4727   2.6173   6.4727   2.6173   6.4727   2.6173   21.350   6.9501   21.350   6.9501 0.000000 0.000000 
1 1 1  -33    0   30 o   20.527   4.6216   5.0811   1.6527   5.0811   1.6527   5.0811   1.6527   20.527   4.6216   20.527   4.6216 0.000000 0.000000 
1 1 1  -33    1    1 o   66.450   1.8530   44.661   1.7379   41.229   3.3178   48.436   3.6495   63.782   2.6009   69.118   2.6401 -5.336216 3.706005 
1 1 1  -33    1    2 o   15.373   3.5985   2.1980   0.9909   3.5942   1.8801   0.6420   2.0951   18.215   5.0078   12.532   5.1689 5.682851 7.196919 
1 1 1  -33    1    3 o   34.562   2.2522   12.194   1.0869   12.322   1.9999   12.042   2.3808   34.823   2.8715   34.301   3.4704 0.5222282 4.504359 
1 1 1  -33    1    4 o   27.705   3.0826   8.4433   1.0813   10.113   1.9016   6.2423   2.5068   31.522   3.0162   23.887   5.3769 7.635262 6.165148 
1 1 1  -33    1    5 o   58.446   1.8510   34.186   1.5065   30.370   2.6634   39.156   3.4683   54.792   2.4305   62.100   2.7925 -7.308819 3.702065 
1 1 1  -33    1    6 o   24.274   3.4711   6.4390   1.1509   7.7476   2.1412   4.9183   2.4883   27.421   3.9043   21.127   5.7403 6.293776 6.942234 
1 1 1  -33    1    7 o   32.408   2.6319   10.681   1.1938   12.985   2.6696   8.8166   2.1596   35.527   3.7571   29.289   3.6867 6.237635 5.263819 
1 1 1  -33    1    8 o   20.120   4.0990   4.4297   1.2485   5.4712   2.5313   3.4161   2.4637   22.229   5.6738   18.011   5.9175 4.217497 8.198096 
1 1 1  -33    1    9 o   19.810   3.8702   4.2671   1.1011   3.8123   1.9415   4.8630   2.5436   18.682   5.0681   20.937   5.8506 -2.254898 7.740481 
1 1 1  -33    1   10 o   49.217   2.2730   24.844   1.5766   26.207   3.0812   23.415   3.2287   50.663   3.0409   47.772   3.3793 2.890652 4.546050 
1 1 1  -33    1   11 o   32.917   2.6061   11.236   1.2034   10.055   2.4699   12.359   2.3470   31.141   3.9657   34.693   3.3825 -3.552347 5.212294 
1 1 1  -33    1   12 o   58.561   1.5271   34.693   1.2641   33.285   2.5160   36.114   2.5405   57.356   2.1933   59.765   2.1254 -2.409206 3.054178 
1 1 1  -33    1   13 o   40.466   1.8114   16.531   1.0205   15.425   1.8186   17.947   2.3255   38.994   2.3319   41.938   2.7725 -2.944328 3.622812 
1 1 1  -33    1   14 o   30.617   2.1786   9.5640   0.9380   8.3190   1.7388   11.022   2.0367   28.474   3.0532   32.760   3.1085 -4.286388 4.357183 
1 1 1  -33    1   15 o   19.183   3.6982   4.0986   1.0306   3.9936   2.0429   4.2056   2.0797   18.944   5.2253   19.422   5.2349 -0.4778919 7.396462 
1 1 1  -33    1   16 o   11.879   3.2908   0.7576   0.8498  -0.3133   1.6650   1.8739   1.7357   9.8436   4.3408   13.915   4.9471 -4.071226 6.581552 
1 1 1  -33    1   17 f   29.723   2.5222   9.2476   1.0474   10.973   2.1166   7.5571   2.0736   32.584   3.2479   26.862   3.8597 5.722393 5.044436 
1 1 1  -33    1   18 o   11.860   3.5207   0.3738   1.0016   1.2902   2.1934  -0.3963   1.8432   13.506   5.3926   10.215   4.5278 3.290676 7.041372 
1 1 1  -33    1   19 o   66.227   1.7181   44.575   1.6021   49.511   3.4529   40.302   2.9891   69.603   2.4805   62.851   2.3779 6.751499 3.436136 
1 1 1  -33    1   20 o   24.562   3.5206   6.7966   1.1980   5.2685   2.4177   8.2975   2.3747   21.290   5.6018   27.834   4.2658 -6.543295 7.041126 
1 1 1  -33    1   21 o   10.774   3.1225   0.4995   0.7737   1.0721   1.3210  -0.3103   1.8678   11.254   4.2655   10.295   4.5612 0.9587336 6.244903 
1 1 1  -33    1   22 o   21.688   3.4834   5.3366   1.0252   4.8906   1.7971   5.9290   2.3869   20.858   4.4403   22.517   5.3685 -1.658545 6.966830 
1 1 1  -33    1   23 f   14.132   3.9292   1.5800   1.1851   0.4639   2.3132   2.7525   2.4299   12.272   5.2619   15.992   5.8367 -3.720512 7.858407 
1 1 1  -33    1   24 o   26.557   3.3888   8.0558   1.2126   7.0042   2.6358   8.9518   2.2456   24.275   5.5479   28.839   3.8933 -4.564825 6.777668 
1 1 1  -33    1   25 o   24.391   2.9305   6.6726   0.9698   5.1610   1.9169   8.2207   1.9630   21.098   4.6671   27.683   3.5455 -6.584885 5.861072 
1 1 1  -33    1   26 o   27.108   2.9627   7.9434   1.1079   6.4420   1.8924   10.064   2.6726   24.273   3.8981   29.944   4.4628 -5.670826 5.925494 
1 1 1  -33    1   27 o   24.158   3.3363   7.0442   1.0554   5.6340   2.4975   8.0763   1.8278   20.959   5.7760   27.356   3.3408 -6.397112 6.672601 
1 1 1  -33    1   28 o   20.843   3.4726   5.4096   1.1175   7.8152   2.0367   2.4852   2.4760   26.657   3.8203   15.029   5.8002 11.62810 6.945258 
1 1 1  -33    1   29 o   12.704   3.4826   1.6295   0.8938   1.5759   1.7326   1.6865   1.8463   12.533   4.8488   12.875   5.0003 -0.3418531 6.965235 
1 1 1  -33    1   30 o   11.030   3.4236   0.3319   0.9699  -0.1628   1.6128   1.0783   2.4330   9.4162   4.1997   12.643   5.4081 -3.227183 6.847250 
1 1 1  -33    2    1 o   48.544   1.9890   23.738   1.3551   20.383   2.4791   27.783   2.9891   44.805   2.7666   52.283   2.8585 -7.478477 3.978057 
1 1 1  -33    2    2 o   59.233   1.8945   35.584   1.5839   35.608   3.0597   35.558   3.2840   59.283   2.5806   59.183   2.7744 0.1007996 3.789050 
1 1 1  -33    2    3 o   54.796   1.9750   30.479   1.5280   30.702   3.1672   30.271   2.9522   54.963   2.8812   54.630   2.7020 0.3335228 3.949984 
1 1 1  -33    2    4 o   34.489   2.6388   12.205   1.2855   11.409   2.4822   13.059   2.6665   33.327   3.7239   35.651   3.7397 -2.324047 5.277598 
1 1 1  -33    2    5 o   15.469   3.9775   2.1098   1.1512   2.9000   2.2211   1.2595   2.3900   16.822   5.6185   14.117   5.6314 2.705611 7.954925 
1 1 1  -33    2    6 o   25.680   3.6476   7.1687   1.2772   7.3482   2.4699   6.9765   2.6450   26.110   4.9103   25.250   5.3954 0.8595371 7.295297 
1 1 1  -33    2    7 o   12.156   3.7173  -0.2127   1.1831  -1.1182   2.2456   0.7956   2.5006   10.669   4.8452   13.642   5.6388 -2.972945 7.434545 
1 1 1  -33    2    8 o   26.679   3.2264   7.4076   1.1775   8.8904   2.7249   6.2792   2.0736   29.147   4.6743   24.212   4.4486 4.935434 6.452852 
1 1 1  -33    2    9 o   52.825   1.9004   28.350   1.4191   27.126   2.8078   29.602   2.8692   51.662   2.7175   53.988   2.6573 -2.325367 3.800787 
1 1 1  -33    2   10 o   75.254   1.8977   57.575   2.0188   56.801   4.0858   58.331   3.9905   74.731   2.7336   75.777   2.6331 -1.045647 3.795499 
1 1 1  -33    2   11 o   20.366   4.3319   4.6048   1.3486   4.5220   2.6941   4.6879   2.7003   20.200   6.1322   20.533   6.1203 -0.3335037 8.663837 
1 1 1  -33    2   12 o   51.798   2.3071   26.172   1.5620   34.090   4.3438   21.725   2.4392   57.381   3.7851   46.215   2.6389 11.16606 4.614194 
1 1 1  -33    2   13 o   50.823   1.8692   26.311   1.3431   27.246   2.7095   25.393   2.6634   51.726   2.6191   49.920   2.6677 1.806171 3.738492 
1 1 1  -33    2   14 o   17.393   3.3537   3.2076   0.8947   5.0719   1.9507   1.6282   1.6527   21.499   4.6676   13.286   4.8170 8.213422 6.707458 
1 1 1  -33    2   15 o   70.362   1.6840   50.124   1.6582   39.730   3.0966   62.107   3.5697   62.491   2.4776   78.233   2.2814 -15.74220 3.368026 
1 1 1  -33    2   16 o   54.481   1.6902   30.003   1.2950   34.357   2.8140   26.290   2.3992   58.109   2.4213   50.853   2.3590 7.255470 3.380439 
1 1 1  -33    2   17 o   34.569   2.2031   12.368   1.0683   13.127   2.0429   11.535   2.2395   35.769   2.8557   33.370   3.3555 2.398682 4.406200 
1 1 1  -33    2   18 o   15.327   3.9394   2.2108   1.1381   3.1949   2.2610   1.2134   2.2917   17.096   5.6688   13.559   5.4717 3.536239 7.878778 
1 1 1  -33    2   19 o   14.011   3.8559   1.5392   1.1128   2.3163   2.2856   0.8018   2.1688   15.365   5.6554   12.658   5.2428 2.706881 7.711705 
1 1 1  -33    2   20 o   35.920   2.2266   13.347   1.1231   14.285   2.4545   12.555   2.0705   37.005   3.3165   34.835   2.9719 2.170185 4.453238 
1 1 1  -33    2   21 o   71.837   1.7622   52.864   1.7865   49.736   3.4038   56.319   3.7601   69.641   2.4438   74.033   2.5395 -4.392326 3.524380 
1 1 1  -33    2   22 o   34.865   2.6910   12.949   1.2984   17.123   2.8047   9.3512   2.4177   40.271   3.4823   29.458   4.1035 10.81233 5.381955 
1 1 1  -33    2   23 o   23.874   3.0035   6.2651   0.9816   4.7862   1.8493   7.9380   2.0920   20.516   4.6185   27.233   3.8410 -6.717010 6.007010 
1 1 1  -33    2   24 o   25.910   2.6984   7.2259   0.9837   6.7799   2.0275   7.6462   1.9108   25.018   4.0521   26.802   3.5646 -1.784176 5.396868 
1 1 1  -33    2   25 f   52.496   1.9883   28.839   1.4716   25.771   2.8846   32.035   3.0044   49.562   2.9101   55.431   2.7101 -5.868465 3.976568 
1 1 1  -33    2   26 o   22.472   3.4713   5.9350   1.0682   5.4159   1.9937   6.5341   2.3009   21.490   4.7647   23.455   5.0495 -1.965008 6.942654 
1 1 1  -33    2   27 o   23.453   3.3374   6.3616   1.0420   7.9749   2.5098   5.2163   1.7818   25.734   5.0567   21.173   4.3569 4.560545 6.674773 
1 1 1  -33    2   28 o   22.557   3.7831   6.3500   1.2140   8.0241   2.3931   4.6264   2.4637   26.125   4.7560   18.988   5.8844 7.137114 7.566099 
1 1 1  -33    2   29 o   17.152   3.7222   3.7099   1.0107   2.9614   2.0797   4.4175   1.9661   15.492   5.4245   18.812   5.0985 -3.319954 7.444454 
1 1 1  -33    2   30 o   29.497   3.2506   10.293   1.3121   11.913   2.6696   8.7275   2.5805   32.315   4.1306   26.680   5.0203 5.634649 6.501146 
1 1 1  -33    3    1 o   58.628   1.9719   34.907   1.6223   28.714   3.0996   41.709   3.4038   53.129   2.9171   64.126   2.6540 -10.99681 3.943720 
1 1 1  -33    3    2 o   30.600   2.5116   9.6143   1.0843   10.193   2.1443   9.0225   2.1934   31.565   3.3966   29.635   3.7007 1.929850 5.023128 
1 1 1  -33    3    3 o   63.577   1.7925   40.875   1.6062   39.706   3.0413   42.185   3.4038   62.648   2.4273   64.506   2.6383 -1.858654 3.585036 
1 1 1  -33    3    4 o   54.505   1.8989   30.119   1.4629   30.803   3.0013   29.470   2.8539   55.097   2.7237   53.913   2.6468 1.183804 3.797874 
1 1 1  -33    3    5 o   14.342   3.6452   1.8466   0.9582   1.2442   2.0029   2.3992   1.8371   13.307   5.2000   15.376   5.1098 -2.068389 7.290374 
1 1 1  -33    3    6 o   62.656   1.7273   39.669   1.5194   38.818   2.8232   40.661   3.2901   61.979   2.2775   63.334   2.5974 -1.355320 3.454536 
1 1 1  -33    3    7 o   52.234   1.8941   27.667   1.3981   29.070   2.8815   26.345   2.7156   53.515   2.6923   50.953   2.6649 2.562099 3.788124 
1 1 1  -33    3    8 o   35.220   2.7863   13.052   1.3164   11.409   3.0659   14.288   2.3071   33.021   4.6423   37.419   3.0828 -4.397869 5.572681 
1 1 1  -33    3    9 o   18.777   3.7948   3.8150   1.0541   4.6295   2.3194   3.1365   1.9323   20.468   5.5334   17.085   5.1946 3.383049 7.589611 
1 1 1  -33    3   10 o   33.810   2.3797   11.697   1.1310   12.248   2.4453   11.222   2.1043   34.503   3.5436   33.117   3.1771 1.385551 4.759313 
1 1 1  -33    3   11 o   40.878   2.3092   16.882   1.3080   19.403   3.0689   15.010   2.2794   43.412   3.5347   38.344   2.9723 5.067860 4.618304 
1 1 1  -33    3   12 o   65.731   2.3020   41.374   1.5995   51.828   5.9750   37.552   2.1842   70.426   4.2421   61.036   1.7893 9.389912 4.603966 
1 1 1  -33    3   13 o   18.140   3.3648   3.6325   0.8628   3.9875   1.4653   3.1242   2.0982   19.249   3.9422   17.030   5.4540 2.218531 6.729568 
1 1 1  -33    3   14 o   47.250   1.7133   22.670   1.1437   21.679   2.2118   23.731   2.3685   46.191   2.3942   48.309   2.4514 -2.118282 3.426620 
1 1 1  -33    3   15 o   51.454   1.7547   26.926   1.2757   28.646   2.6112   25.283   2.4945   53.067   2.4603   49.840   2.5025 3.227619 3.509319 
1 1 1  -33    3   16 o   10.363   3.0811  -0.0736   0.8241  -1.4131   1.8033   1.0537   1.5176   8.9609   4.1659   11.765   4.5408 -2.804255 6.162289 
1 1 1  -33    3   17 o   34.018   2.2404   12.144   1.0104   10.884   2.4361   13.038   1.7265   32.262   3.7755   35.775   2.4129 -3.513424 4.480740 
1 1 1  -33    3   18 o   30.687   2.2780   9.8448   0.9729   11.581   1.9200   8.0609   1.9722   33.569   2.8598   27.805   3.5465 5.764254 4.555907 
1 1 1  -33    3   19 o   54.239   1.6037   29.971   1.2112   30.013   2.2026   29.918   2.6911   54.383   2.0251   54.096   2.4873 0.2869987 3.207468 
1 1 1  -33    3   20 o   18.965   3.4212   4.0352   0.8976   3.8922   1.5360   4.2363   2.1596   18.754   4.2002   19.175   5.4016 -0.4204235 6.842422 
1 1 1  -33    3   21 o   29.082   2.6117   8.8065   1.0575   7.3482   1.8616   10.724   2.4484   26.413   3.5241   31.751   3.8556 -5.338068 5.223490 
1 1 1  -33    3   22 o   13.284   3.5110   1.6111   0.9097   0.9554   1.9077   2.2088   1.7388   12.188   4.9637   14.380   4.9670 -2.191555 7.022099 
1 1 1  -33    3   23 o   32.007   2.3264   10.296   1.0077   14.239   2.6051   7.8090   1.6435   36.650   3.5540   27.364   3.0030 9.285774 4.652836 
1 1 1  -33    3   24 o   26.699   2.6506   7.5773   0.9930   8.8043   2.1965   6.5649   1.8125   28.611   3.8385   24.787   3.6562 3.824425 5.301109 
1 1 1  -33    3   25 o   9.4888   3.0090  -1.4518   0.9158   0.9984   1.9200  -3.6864   1.7510   12.108   4.9634   6.8698   3.4032 5.238095 6.018068 
1 1 1  -33    3   26 o   31.416   3.1943   11.686   1.2578   6.2054   2.4852   17.301   2.5467   22.463   5.5556   40.369   3.1542 -17.90578 6.388546 
1 1 1  -33    3   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33    3   28 o   28.698   3.3365   9.5942   1.3124   8.2545   2.5989   10.961   2.6511   26.174   5.1481   31.222   4.2457 -5.048019 6.673008 
1 1 1  -33    3   29 o   18.173   3.2408   3.9405   0.9253   6.6140   1.9661   1.5636   1.7480   23.821   4.2826   12.526   4.8653 11.29489 6.481649 
1 1 1  -33    3   30 o   28.197   3.5890   10.088   1.3529   14.881   2.7464   5.4344   2.6665   36.489   3.7633   19.905   6.1123 16.58399 7.177968 
1 1 1  -33    4    1 f   59.601   1.7753   36.083   1.4750   37.067   2.7156   34.913   3.2287   60.570   2.2418   58.631   2.7534 1.938339 3.550557 
1 1 1  -33    4    2 o   57.117   1.7452   32.934   1.3943   31.961   2.5467   34.111   3.0812   56.243   2.2640   57.992   2.6566 -1.749004 3.490455 
1 1 1  -33    4    3 o   76.979   1.7144   60.085   1.8592   62.994   3.6096   56.995   3.8339   78.955   2.2859   75.004   2.5558 3.951408 3.428863 
1 1 1  -33    4    4 o   76.195   1.6174   58.662   1.7416   58.979   3.5666   58.359   3.4038   76.380   2.3348   76.011   2.2390 0.3697586 3.234854 
1 1 1  -33    4    5 o   27.434   2.6047   7.7361   1.0096   7.8705   1.9845   7.5971   2.0552   27.696   3.5827   27.171   3.7819 0.5246868 5.209395 
1 1 1  -33    4    6 o   22.996   3.8591   5.8213   1.2415   6.7031   2.5283   4.9705   2.4392   24.768   5.2623   21.224   5.6462 3.543980 7.718238 
1 1 1  -33    4    7 o   78.496   1.7989   62.483   1.9951   66.116   4.0212   58.906   3.9598   80.784   2.4889   76.208   2.5980 4.576073 3.597832 
1 1 1  -33    4    8 o   36.327   2.6409   13.716   1.3384   15.615   2.6051   11.710   2.7525   39.044   3.3361   33.610   4.0948 5.433544 5.281707 
1 1 1  -33    4    9 o   23.484   3.8540   6.0986   1.2563   6.3283   2.4883   5.8644   2.5375   23.976   5.3291   22.993   5.5690 0.9825039 7.707947 
1 1 1  -33    4   10 f   33.780   2.7240   11.802   1.2918   11.790   2.4177   11.815   2.7740   33.841   3.5721   33.718   4.1135 0.1221848 5.448026 
1 1 1  -33    4   11 f   47.527   2.6844   23.095   1.7669   25.780   4.1257   21.083   3.0904   49.763   4.1454   45.291   3.4118 4.471951 5.368824 
1 1 1  -33    4   12 o   73.306   2.0327   53.696   1.7691   58.469   5.4589   51.407   2.6173   75.217   3.6288   71.394   1.8330 3.822662 4.065474 
1 1 1  -33    4   13 o   15.223   3.3417   2.4687   0.8001   2.1473   1.6773   2.7617   1.5299   14.501   4.8826   15.946   4.5638 -1.444983 6.683409 
1 1 1  -33    4   14 o   51.883   1.8466   27.522   1.3468   29.196   2.5989   25.722   2.7955   53.593   2.4247   50.173   2.7859 3.420151 3.693284 
1 1 1  -33    4   15 o   50.399   1.7913   25.958   1.2450   26.607   2.2272   25.135   2.8232   51.236   2.1735   49.563   2.8481 1.673592 3.582668 
1 1 1  -33    4   16 o   52.150   1.7239   27.032   1.2428   21.989   2.1350   34.056   2.9737   46.522   2.2947   57.779   2.5734 -11.25690 3.447845 
1 1 1  -33    4   17 o   30.807   2.1250   9.8594   0.9106   8.6415   1.9231   10.955   1.7295   28.883   3.3290   32.730   2.6421 -3.847197 4.250084 
1 1 1  -33    4   18 o   23.076   2.9681   5.7419   0.9446   6.3099   1.8831   5.1702   1.8954   24.509   3.8417   21.643   4.5255 2.865934 5.936271 
1 1 1  -33    4   19 o   33.998   2.2330   12.117   1.0522   10.377   2.2241   13.680   1.9968   31.505   3.5298   36.490   2.7361 -4.985655 4.466052 
1 1 1  -33    4   20 o   18.025   3.4373   3.6016   0.8813   4.5957   2.0675   2.8631   1.5360   20.033   5.1362   16.017   4.5694 4.015766 6.874616 
1 1 1  -33    4   21 o   27.961   2.6149   8.2852   1.0268   8.1777   2.1873   8.3804   1.9354   27.679   3.9511   28.242   3.4264 -0.5629692 5.229826 
1 1 1  -33    4   22 o   55.010   1.6403   30.860   1.2677   28.474   2.3347   33.694   2.7740   52.758   2.2127   57.263   2.4222 -4.504395 3.280682 
1 1 1  -33    4   23 o   34.584   1.9907   12.398   0.9728   12.942   2.0122   11.889   1.8831   35.303   2.8499   33.865   2.7803 1.437332 3.981437 
1 1 1  -33    4   24 o   24.285   3.4939   6.8635   1.1765   4.8599   2.3685   8.8412   2.3378   20.058   5.6589   28.512   4.0997 -8.454115 6.987892 
1 1 1  -33    4   25 o   22.324   3.2399   6.1681   1.0928   10.088   2.0521   1.7019   2.3378   30.774   3.3341   13.874   5.5563 16.90042 6.479861 
1 1 1  -33    4   26 o   41.037   1.9212   17.605   1.1141   18.195   2.2979   17.050   2.1627   41.678   2.7567   40.397   2.6768 1.281364 3.842456 
1 1 1  -33    4   27 o   46.956   2.0273   23.406   1.3223   22.813   2.9276   23.894   2.4115   46.116   3.1742   47.797   2.5227 -1.680618 4.054553 
1 1 1  -33    4   28 o   46.097   2.2247   22.733   1.4125   22.877   2.5129   22.548   3.2256   46.663   2.6926   45.532   3.5421 1.131214 4.449355 
1 1 1  -33    4   29 o   21.805   3.5700   5.7354   1.0546   7.2591   2.5283   4.6449   1.8094   24.009   5.3969   19.601   4.6747 4.407885 7.139967 
1 1 1  -33    4   30 o   45.246   2.3183   22.227   1.4777   20.238   2.7679   24.505   3.1703   43.165   3.2062   47.327   3.3494 -4.161682 4.636580 
1 1 1  -33    5    1 o  115.493   1.8366  135.053   2.9938  128.913   5.7170  141.803   6.2853  112.780   2.5346  118.205   2.6586 -5.425095 3.673205 
1 1 1  -33    5    2 o   24.967   3.6879   6.7940   1.2610   7.5663   2.5897   6.0611   2.4576   26.427   5.0810   23.507   5.3465 2.919607 7.375763 
1 1 1  -33    5    3 o   43.870   2.1412   19.589   1.3272   20.561   2.7433   18.678   2.5713   44.916   3.0538   42.823   3.0022 2.092789 4.282374 
1 1 1  -33    5    4 o   74.983   1.7192   56.869   1.8220   59.323   3.7417   54.540   3.5512   76.554   2.4438   73.412   2.4187 3.141907 3.438387 
1 1 1  -33    5    5 o   31.402   2.4783   10.018   1.0800   9.2836   1.9046   10.979   2.4945   30.159   3.1577   32.645   3.8206 -2.486078 4.956564 
1 1 1  -33    5    6 o   31.218   2.5726   10.032   1.1244   10.214   2.0951   9.8212   2.4269   31.596   3.3154   30.840   3.9347 0.7563915 5.145268 
1 1 1  -33    5    7 o   46.992   2.2778   22.579   1.5074   22.545   3.1795   22.610   2.8662   46.903   3.3894   47.081   3.0439 -0.1775284 4.555598 
1 1 1  -33    5    8 o   53.854   1.9551   29.526   1.4860   27.172   2.9522   31.912   2.9921   51.659   2.8574   56.048   2.6692 -4.388634 3.910162 
1 1 1  -33    5    9 o   50.570   2.2258   26.216   1.5838   24.831   3.2870   27.504   3.0566   49.208   3.3400   51.933   2.9429 -2.725014 4.451503 
1 1 1  -33    5   10 o   58.078   2.0468   34.307   1.6753   30.185   3.1887   38.870   3.5297   54.397   2.9310   61.759   2.8577 -7.361267 4.093515 
1 1 1  -33    5   11 o   50.336   2.3975   26.824   1.3892   23.802   4.1718   28.333   2.0828   47.692   4.3737   52.981   1.9656 -5.289143 4.795099 
1 1 1  -33    5   12 f   56.724   1.8539   32.226   1.4273   36.028   3.5297   29.645   2.3962   59.345   2.9739   54.103   2.2144 5.242046 3.707792 
1 1 1  -33    5   13 o   44.400   2.1409   20.323   1.3325   17.338   2.6696   23.298   2.6604   41.043   3.2522   47.758   2.7852 -6.715126 4.281851 
1 1 1  -33    5   14 o   41.305   1.7019   17.353   0.9921   15.852   1.9599   18.893   2.0091   39.473   2.4826   43.138   2.3287 -3.664833 3.403849 
1 1 1  -33    5   15 o   60.979   1.7479   37.802   1.4963   37.282   2.7863   38.406   3.2317   60.597   2.2990   61.360   2.6334 -0.7629013 3.495785 
1 1 1  -33    5   16 o   21.916   3.3938   5.2637   1.0660   3.0996   2.0244   7.6708   2.2518   16.850   5.3534   26.981   4.1728 -10.13123 6.787593 
1 1 1  -33    5   17 o   44.494   2.1916   20.958   1.3171   13.965   2.6235   28.007   2.6450   36.610   3.5830   52.379   2.5249 -15.76924 4.383276 
1 1 1  -33    5   18 o   14.500   3.2340   2.0623   0.7149   3.5666   1.8924   1.1489   1.1489   17.829   5.0672   11.172   4.0196 6.657527 6.467947 
1 1 1  -33    5   19 o   45.139   1.6898   20.738   1.0712   19.817   1.9814   21.820   2.3316   44.107   2.2462   46.171   2.5250 -2.063835 3.379508 
1 1 1  -33    5   20 o   14.581   3.2174   2.2369   0.7569   3.3208   1.6466   1.3148   1.4008   17.173   4.6712   11.989   4.4256 5.183818 6.434748 
1 1 1  -33    5   21 o   32.963   2.1438   11.488   0.9714   13.348   1.8371   9.4003   2.0613   36.029   2.5494   29.897   3.4474 6.132038 4.287644 
1 1 1  -33    5   22 o   47.437   1.9437   23.374   1.2913   19.049   2.5037   27.980   2.6665   42.783   2.9260   52.090   2.5595 -9.307312 3.887476 
1 1 1  -33    5   23 o   34.882   2.4515   12.411   1.1698   16.733   2.9153   9.5140   1.9538   39.659   3.6755   30.105   3.2450 9.554888 4.902963 
1 1 1  -33    5   24 o   9.5595   3.0141  -0.2851   0.8026  -0.2181   1.3824  -0.3779   1.9139   8.9067   3.9379   10.212   4.5643 -1.305652 6.028239 
1 1 1  -33    5   25 o   37.398   2.4684   14.888   1.2949   12.309   2.3900   17.937   2.8262   33.860   3.5292   40.935   3.4521 -7.074726 4.936856 
1 1 1  -33    5   26 o   36.529   2.1744   14.118   1.1212   13.437   2.1443   14.865   2.3501   35.651   3.0073   37.406   3.1413 -1.755100 4.348731 
1 1 1  -33    5   27 o   21.943   3.1604   5.6387   0.9480   5.2285   1.8555   6.0672   1.9384   21.054   4.5360   22.832   4.4020 -1.777987 6.320894 
1 1 1  -33    5   28 o   18.845   4.2610   4.6353   1.2837   4.7954   2.5252   4.4698   2.6112   19.194   5.9592   18.496   6.0920 0.6985722 8.521999 
1 1 1  -33    5   29 o   20.821   3.1338   5.0802   0.9164   3.6618   1.7234   6.6908   1.9569   17.284   4.8112   24.358   4.0169 -7.073318 6.267659 
1 1 1  -33    5   30 o   24.218   3.3487   7.0386   1.1191   4.8046   2.0613   9.6922   2.4484   19.421   5.2014   29.015   4.2192 -9.594263 6.697477 
1 1 1  -33    6    1 o   30.222   2.9152   9.4877   1.2410   10.506   2.4975   8.4818   2.4668   31.890   3.9159   28.554   4.3196 3.335697 5.830358 
1 1 1  -33    6    2 o   22.257   3.5141   5.3954   1.0773   5.1794   2.0920   5.6248   2.2211   21.807   4.9144   22.707   5.0243 -0.9002571 7.028146 
1 1 1  -33    6    3 o   12.548   3.5272   0.2028   1.0107  -1.6435   1.7787   2.6327   2.3409   8.7181   4.0826   16.377   5.7530 -7.658785 7.054346 
1 1 1  -33    6    4 o   37.429   2.2865   14.113   1.1944   17.022   2.7310   11.852   2.1228   40.778   3.3486   34.080   3.1144 6.698746 4.573018 
1 1 1  -33    6    5 f   23.480   3.7440   6.0711   1.2139   6.6662   2.3378   5.4282   2.5252   24.822   4.8831   22.137   5.6767 2.685003 7.487937 
1 1 1  -33    6    6 o   79.008   1.7620   63.395   1.9622   69.237   3.9229   57.548   3.9260   82.707   2.3716   75.309   2.6066 7.398132 3.524029 
1 1 1  -33    6    7 f  102.853   1.7969  107.311   2.6116  107.870   5.1149  106.727   5.3361  103.162   2.4791  102.544   2.6018 0.6176682 3.593781 
1 1 1  -33    6    8 f   23.320   4.1755   6.0973   1.3853   5.3361   2.8447   6.8198   2.7003   21.823   6.2161   24.818   5.5766 -2.994980 8.350965 
1 1 1  -33    6    9 o   34.049   2.7605   12.176   1.2984   9.5017   2.6388   14.767   2.5559   30.165   4.3741   37.933   3.3689 -7.768692 5.521074 
1 1 1  -33    6   10 o   45.505   2.2819   21.159   1.4596   17.787   2.7587   24.948   3.0996   41.636   3.3128   49.374   3.1390 -7.738007 4.563754 
1 1 1  -33    6   11 f   40.928   2.8568   18.396   1.3628   14.478   3.8369   20.555   2.1135   36.827   5.2094   45.030   2.3468 -8.202938 5.713642 
1 1 1  -33    6   12 o   45.094   2.6997   20.305   1.3715   23.421   4.6019   18.982   1.9538   46.912   4.9048   43.275   2.2574 3.637375 5.399309 
1 1 1  -33    6   13 f   51.773   1.7892   27.281   1.3081   27.181   2.5344   27.387   2.7034   51.703   2.4509   51.842   2.6073 -0.1390800 3.578387 
1 1 1  -33    6   14 o   13.241   3.1683   1.7581   0.7040   1.7019   1.5237   1.8063   1.3087   13.243   4.6425   13.239   4.3128 0.4041672E-02 6.336593 
1 1 1  -33    6   15 o   29.616   2.3787   9.3209   0.9527   11.800   1.8401   6.6601   1.9753   33.986   2.7071   25.246   3.9121 8.740738 4.757458 
1 1 1  -33    6   16 o   39.332   2.1889   15.984   1.1740   10.334   2.1627   22.693   2.5682   31.572   3.4250   47.092   2.7268 -15.51973 4.377872 
1 1 1  -33    6   17 o   37.520   2.0569   14.558   1.0775   15.618   2.0337   13.363   2.2917   39.084   2.6016   35.956   3.1868 3.127907 4.113898 
1 1 1  -33    6   18 o   19.181   2.7766   3.9537   0.7416   4.9121   1.5421   3.0659   1.4285   21.689   3.5551   16.674   4.2660 5.015739 5.553160 
1 1 1  -33    6   19 o   14.691   3.7221   2.1531   0.9855   1.8002   2.2149   2.4361   1.7756   14.304   5.4936   15.078   5.0236 -0.7730217 7.444197 
1 1 1  -33    6   20 o   13.642   3.4357   1.4753   0.7866   3.7386   2.2794   0.2826   1.2012   18.018   5.6754   9.2658   3.8736 8.752273 6.871346 
1 1 1  -33    6   21 o   28.630   2.5821   8.8001   1.0183   6.6908   2.0490   10.884   2.0244   24.959   4.1049   32.301   3.1337 -7.342491 5.164300 
1 1 1  -33    6   22 f   23.779   2.4358   6.0463   0.7910   7.4004   1.6558   4.8077   1.5145   26.591   3.1135   20.967   3.7468 5.624346 4.871542 
1 1 1  -33    6   23 o   25.905   2.9727   7.5801   0.9835   6.1225   2.3071   8.6630   1.7142   22.975   5.1491   28.835   2.9724 -5.859489 5.945434 
1 1 1  -33    6   24 o   19.246   3.9673   4.4735   1.1519   5.1978   2.3685   3.7878   2.2426   20.714   5.5880   17.777   5.6330 2.937141 7.934577 
1 1 1  -33    6   25 o   62.802   1.7440   40.863   1.5468   37.733   3.0290   44.129   3.1611   60.305   2.5114   65.300   2.4204 -4.995110 3.487926 
1 1 1  -33    6   26 o   87.338   1.8629   79.679   2.3005   78.800   4.5404   80.582   4.6633   86.881   2.6130   87.796   2.6557 -0.9158325 3.725702 
1 1 1  -33    6   27 o   55.777   1.7483   32.325   1.3708   27.313   2.5682   38.062   2.9399   51.123   2.5118   60.431   2.4325 -9.307922 3.496563 
1 1 1  -33    6   28 o   41.277   2.5074   18.867   1.4177   13.907   2.8355   23.826   2.8355   35.269   4.0198   47.284   2.9983 -12.01588 5.014833 
1 1 1  -33    6   29 o   32.651   2.2670   11.480   1.0414   9.8734   1.9538   13.314   2.2303   30.193   3.2355   35.110   3.1761 -4.917288 4.533902 
1 1 1  -33    6   30 o   56.863   1.9548   34.566   1.5628   32.274   3.2287   36.717   3.0290   54.791   2.9463   58.935   2.5698 -4.143482 3.909558 
1 1 1  -33    7    1 o   86.446   1.6665   75.619   2.0363   73.983   3.9752   77.338   4.1748   85.502   2.3246   87.390   2.3886 -1.888069 3.333055 
1 1 1  -33    7    2 o   13.629   3.9756   0.5117   1.2988   1.9261   2.5405  -0.9677   2.6573   15.384   5.8907   11.875   5.3406 3.509042 7.951210 
1 1 1  -33    7    3 o   60.859   2.1290   37.759   1.8253   37.614   3.4714   37.921   3.8492   60.794   2.8550   60.923   3.1591 -0.1289749 4.258039 
1 1 1  -33    7    4 o   29.160   2.9502   8.7132   1.1919   7.8735   2.0828   9.8365   2.7863   27.637   3.7682   30.684   4.5404 -3.046871 5.900369 
1 1 1  -33    7    5 o   72.956   1.6019   53.824   1.6527   53.437   3.2993   54.212   3.3116   72.692   2.2694   73.220   2.2614 -0.5275040 3.203770 
1 1 1  -33    7    6 o   20.757   3.9314   4.7868   1.1961   5.7201   2.2579   3.7355   2.5436   22.863   5.0717   18.652   6.0083 4.211601 7.862733 
1 1 1  -33    7    7 o   19.637   4.0959   4.1090   1.2130   5.8184   2.8140   2.8140   2.1320   22.778   6.0667   16.497   5.5047 6.281120 8.191809 
1 1 1  -33    7    8 o   27.599   2.8850   8.0805   1.0773   8.9242   2.0306   7.1270   2.2948   29.474   3.4447   25.724   4.6290 3.749516 5.770094 
1 1 1  -33    7    9 o   72.104   1.8473   52.637   1.8653   55.142   4.1134   50.559   3.4130   73.586   2.7949   70.623   2.4164 2.963837 3.694662 
1 1 1  -33    7   10 o   66.737   1.8675   45.205   1.7591   41.371   3.3700   49.392   3.6803   63.782   2.6418   69.692   2.6404 -5.909992 3.735029 
1 1 1  -33    7   11 o   68.654   2.0325   46.527   1.6458   53.053   5.1978   43.503   2.4084   71.636   3.6280   65.673   1.8337 5.962486 4.065016 
1 1 1  -33    7   12 o   65.039   2.0781   43.440   1.5689   42.870   4.8353   43.715   2.3224   64.241   3.7634   65.837   1.7638 -1.596306 4.156244 
1 1 1  -33    7   13 o   31.560   2.3585   10.132   1.0367   8.8443   1.8309   11.812   2.3900   29.341   3.1201   33.780   3.5376 -4.438900 4.716945 
1 1 1  -33    7   14 o   67.439   1.5925   46.086   1.4964   45.625   2.7156   46.651   3.3331   67.157   2.0219   67.720   2.4609 -0.5636292 3.184992 
1 1 1  -33    7   15 o   73.001   1.5915   54.418   1.6281   46.369   3.2686   62.408   3.2440   67.504   2.4210   78.498   2.0663 -10.99360 3.182937 
1 1 1  -33    7   16 o   35.305   2.2584   12.976   1.1102   11.532   2.3501   14.269   2.1043   33.306   3.5281   37.305   2.8204 -3.999813 4.516840 
1 1 1  -33    7   17 o   11.143   3.2808   0.0611   0.9168  -1.3240   1.8094   1.4838   1.8586   9.0433   4.1922   13.244   5.0479 -4.200191 6.561672 
1 1 1  -33    7   18 o   22.363   3.1146   5.5858   0.9518   3.8492   1.9753   7.2008   1.8371   18.456   5.1553   26.270   3.4965 -7.813911 6.229161 
1 1 1  -33    7   19 o   48.015   1.8417   23.686   1.2480   21.946   2.4945   25.427   2.4975   46.204   2.6994   49.827   2.5062 -3.622902 3.683464 
1 1 1  -33    7   20 o   23.417   2.3898   5.7463   0.7908   6.0979   1.6097   5.4067   1.5544   24.136   3.3347   22.699   3.4240 1.436523 4.779543 
1 1 1  -33    7   21 o   42.695   1.8152   18.784   1.0787   18.960   1.9661   18.570   2.3900   43.045   2.2838   42.346   2.8220 0.6985245 3.630319 
1 1 1  -33    7   22 o   54.617   1.7358   30.895   1.3168   28.625   2.8662   32.824   2.4361   52.569   2.7261   56.665   2.1496 -4.096146 3.471665 
1 1 1  -33    7   23 o   16.880   3.8302   3.2547   1.0694   2.3194   2.3900   4.0120   1.9354   15.186   5.7429   18.575   5.0695 -3.388565 7.660341 
1 1 1  -33    7   24 o   31.467   2.3054   10.496   1.0147   8.3958   1.9415   12.795   2.1258   28.055   3.4601   34.879   3.0474 -6.824104 4.610748 
1 1 1  -33    7   25 o   42.426   2.1833   19.017   1.3069   18.675   2.5037   19.390   2.7341   42.111   2.9727   42.741   3.1985 -0.6299362 4.366602 
1 1 1  -33    7   26 o   49.140   1.9621   25.318   1.3509   24.637   2.4883   26.127   2.9553   48.595   2.5603   49.684   2.9741 -1.088898 3.924268 
1 1 1  -33    7   27 o   37.941   2.2067   15.441   1.1747   14.057   2.4238   16.742   2.2794   36.094   3.3576   39.789   2.8644 -3.695103 4.413438 
1 1 1  -33    7   28 o   23.861   3.4289   6.5296   1.1242   3.7018   1.8831   10.718   2.7894   17.300   5.1001   30.421   4.5845 -13.12140 6.857789 
1 1 1  -33    7   29 o   14.750   4.1142   2.3526   1.2795   1.3056   2.4146   3.5328   2.7218   12.968   5.4602   16.532   6.1557 -3.564035 8.228376 
1 1 1  -33    7   30 o   10.353   3.3304  -0.9353   0.9311  -2.6143   1.4254   2.2272   2.6849   6.4003   3.1524   14.305   5.8676 -7.904557 6.660823 
1 1 1  -33    8    1 o   17.553   3.9608   3.2229   1.0692   3.1181   2.8170   3.2870   1.7234   17.709   6.3019   17.396   4.7998 0.3134212 7.921599 
1 1 1  -33    8    2 o   34.059   2.6552   11.859   1.2266   7.3390   2.1780   17.685   2.8078   26.594   4.0950   41.524   3.3810 -14.93000 5.310400 
1 1 1  -33    8    3 o   42.774   2.0243   18.809   1.1984   20.395   2.2149   16.939   2.6112   44.856   2.4689   40.691   3.2086 4.164909 4.048503 
1 1 1  -33    8    4 o   36.358   2.5141   13.589   1.2922   14.208   2.6296   12.991   2.5405   37.177   3.5366   35.539   3.5743 1.637524 5.028248 
1 1 1  -33    8    5 f   82.627   1.6847   69.248   1.9643   65.099   3.9721   73.307   3.8861   80.132   2.4785   85.122   2.2827 -4.990150 3.369473 
1 1 1  -33    8    6 o   29.951   3.2719   9.6031   1.3076   6.3375   2.4545   13.326   2.7986   24.011   5.2555   35.890   3.8988 -11.87937 6.543759 
1 1 1  -33    8    7 o   43.481   2.0900   19.012   1.2642   24.779   2.8723   14.478   2.2579   49.299   2.9132   37.663   2.9975 11.63612 4.179930 
1 1 1  -33    8    8 o   17.027   4.1907   2.8899   1.2556   2.1565   2.6880   3.5328   2.3562   15.939   6.0720   18.114   5.7775 -2.175355 8.381441 
1 1 1  -33    8    9 o   36.389   2.2200   13.564   1.1409   13.160   2.3224   13.953   2.2426   35.829   3.2410   36.948   3.0347 -1.119072 4.440006 
1 1 1  -33    8   10 o   74.440   1.8269   56.153   1.9139   48.197   3.6127   65.117   4.0704   68.832   2.6243   80.049   2.5424 -11.21706 3.653883 
1 1 1  -33    8   11 o   22.450   3.2795   5.4733   0.9890   5.0780   2.3378   5.7631   1.7142   21.304   5.4613   23.595   3.6325 -2.290468 6.559084 
1 1 1  -33    8   12 o   20.983   3.7154   5.2056   1.0806   1.0506   3.8308   6.8383   1.5053   16.119   6.8365   25.846   2.9120 -9.727701 7.430858 
1 1 1  -33    8   13 o   55.507   1.7377   31.363   1.3597   30.671   2.8262   32.004   2.6204   54.871   2.5753   56.143   2.3337 -1.272091 3.475417 
1 1 1  -33    8   14 o   16.330   3.1023   1.8828   0.9819   6.3590   2.1965  -1.7357   1.7756   24.101   4.7252   8.5586   4.0210 15.54288 6.204519 
1 1 1  -33    8   15 o  100.913   1.6196  103.556   2.3086  109.087   4.6080   98.003   4.6264  103.662   2.2226   98.164   2.3565 5.498215 3.239284 
1 1 1  -33    8   16 o   13.185   3.3774   0.6312   0.9881  -1.9907   1.8954   3.4867   2.0644   8.6808   4.1011   17.689   5.3674 -9.008103 6.754843 
1 1 1  -33    8   17 o   23.919   3.0277   6.1895   0.9959   6.8413   1.9661   5.5204   2.0183   25.518   3.8524   22.321   4.6719 3.196880 6.055332 
1 1 1  -33    8   18 o   38.300   1.8438   14.996   0.9951   13.154   1.8954   17.031   2.0951   35.817   2.6460   40.784   2.5685 -4.966816 3.687626 
1 1 1  -33    8   19 o   29.307   2.1830   8.9208   0.9022   8.6845   1.8647   9.1423   1.7480   28.882   3.2282   29.733   2.9394 -0.8519001 4.365925 
1 1 1  -33    8   20 o   32.475   2.4612   11.120   1.1243   9.7474   2.2303   12.515   2.2671   30.358   3.6732   34.592   3.2769 -4.234226 4.922493 
1 1 1  -33    8   21 o   15.364   3.7906   2.4517   1.0498   1.3609   2.0797   3.5635   2.1197   13.194   5.2565   17.534   5.4630 -4.339787 7.581201 
1 1 1  -33    8   22 o   10.494   3.1401  -0.4132   0.8844   1.6312   1.8862  -2.2180   1.6650   13.329   5.0838   7.6587   3.6871 5.670144 6.280116 
1 1 1  -33    8   23 o   23.320   3.4171   6.2046   1.0862   5.6064   2.0337   6.8905   2.3316   22.142   4.7309   24.498   4.9321 -2.356028 6.834275 
1 1 1  -33    8   24 o   27.225   2.7599   7.9981   1.0349   8.5217   2.4177   7.6063   1.8094   27.729   4.3595   26.720   3.3858 1.008486 5.519848 
1 1 1  -33    8   25 o   20.946   3.1623   5.0572   0.9085   5.2408   1.8739   4.8845   1.7633   21.286   4.5363   20.606   4.4070 0.6797447 6.324563 
1 1 1  -33    8   26 o   37.604   2.5206   15.583   1.2928   13.412   2.8508   17.384   2.3654   34.675   4.1107   40.532   2.9180 -5.856785 5.041125 
1 1 1  -33    8   27 o   52.025   2.1295   28.792   1.5612   25.851   3.0935   31.789   3.1519   49.201   3.1437   54.848   2.8733 -5.646919 4.258957 
1 1 1  -33    8   28 o   28.063   2.8093   8.7164   1.0870   9.8673   2.5713   7.8735   1.8831   29.312   4.3860   26.813   3.5116 2.498865 5.618551 
1 1 1  -33    8   29 o   23.293   3.4513   6.5493   1.0792   6.1317   1.8985   7.0994   2.5006   22.882   4.3065   23.704   5.3943 -0.8221130 6.902537 
1 1 1  -33    8   30 o   41.665   2.2888   19.213   1.2983   17.222   2.9245   20.804   2.3347   39.094   3.7404   44.236   2.6389 -5.141949 4.577579 
1 1 1  -33    9    1 o   25.023   3.6141   6.8150   1.2507   7.6585   2.3900   5.8890   2.6235   27.070   4.4146   22.977   5.7235 4.092056 7.228189 
1 1 1  -33    9    2 o   42.513   2.1781   18.475   1.3077   17.108   2.5805   19.879   2.6511   40.896   3.1549   44.130   3.0038 -3.233917 4.356134 
1 1 1  -33    9    3 o   26.073   3.8206   7.4833   1.3632   8.1101   2.7402   6.8628   2.7126   27.261   5.2121   24.884   5.5877 2.376465 7.641229 
1 1 1  -33    9    4 o   48.552   2.0144   24.023   1.3802   24.352   2.6757   23.673   2.8508   48.930   2.7342   48.174   2.9589 0.7562256 4.028745 
1 1 1  -33    9    5 o   92.605   1.9123   87.334   2.4861   85.159   5.2931   89.260   4.6879   91.404   2.8954   93.806   2.4987 -2.401840 3.824505 
1 1 1  -33    9    6 o   31.537   3.0637   10.426   1.3521   8.5801   2.6604   12.334   2.7494   28.583   4.6537   34.490   3.9858 -5.907476 6.127302 
1 1 1  -33    9    7 o   66.628   1.5720   44.848   1.4785   46.621   3.0966   43.229   2.8293   67.866   2.2814   65.391   2.1634 2.475342 3.144036 
1 1 1  -33    9    8 f   52.165   2.1340   27.408   1.5300   30.794   3.6649   24.981   2.6266   54.763   3.3461   49.567   2.6495 5.196251 4.268093 
1 1 1  -33    9    9 o   39.482   2.3104   15.619   1.2560   19.212   3.0443   13.096   2.1381   43.171   3.5259   35.794   2.9867 7.376534 4.620881 
1 1 1  -33    9   10 o   53.626   2.6849   30.242   1.9058   27.728   4.6449   31.992   3.2317   51.299   4.5272   55.954   2.8879 -4.654770 5.369886 
1 1 1  -33    9   11 o   33.941   3.5240   12.128   1.3006   13.317   4.2670   11.606   1.8708   34.169   6.4788   33.712   2.7747 0.4573517 7.047975 
1 1 1  -33    9   12 o   56.612   2.2138   32.489   1.5032   34.326   4.5220   31.574   2.2518   57.351   3.9424   55.873   2.0151 1.477512 4.427536 
1 1 1  -33    9   13 o   39.667   2.0637   16.118   1.1533   14.110   2.2395   18.251   2.3777   37.086   3.0193   42.249   2.8140 -5.162624 4.127311 
1 1 1  -33    9   14 o   42.460   1.9856   18.566   1.1778   16.881   2.4883   20.082   2.2364   40.524   3.0702   44.397   2.5187 -3.873310 3.971117 
1 1 1  -33    9   15 o   48.828   1.8968   24.425   1.3062   22.803   2.6450   26.008   2.5805   47.174   2.8034   50.482   2.5558 -3.308094 3.793610 
1 1 1  -33    9   16 o   18.731   3.5313   3.8932   0.9348   3.6342   1.6343   4.2394   2.1842   18.118   4.5200   19.345   5.4267 -1.226734 7.062547 
1 1 1  -33    9   17 o   18.731   3.3270   3.9213   0.8818   4.1933   1.7172   3.6342   1.8125   19.454   4.4997   18.009   4.9018 1.445120 6.653948 
1 1 1  -33    9   18 o   7.1232   2.3756  -1.5237   0.6169  -0.4424   1.3763  -2.4023   1.1182   8.6650   3.8717   5.5814   2.7539 3.083514 4.751200 
1 1 1  -33    9   19 o   9.0988   2.9622  -1.3305   0.9073  -2.4760   1.9354  -0.3195   1.7080   8.3421   4.0061   9.8555   4.3648 -1.513391 5.924494 
1 1 1  -33    9   20 o   72.016   1.7240   53.201   1.7553   53.081   3.5574   53.318   3.4652   71.910   2.4735   72.122   2.4023 -0.2129211 3.448091 
1 1 1  -33    9   21 o   12.185   3.4744   1.0149   0.8918   0.6267   1.5299   1.5575   2.1381   10.780   4.4266   13.591   5.3563 -2.811088 6.948705 
1 1 1  -33    9   22 o   47.326   1.8729   23.106   1.2474   22.496   2.3439   23.799   2.6665   46.739   2.5075   47.912   2.7827 -1.173737 3.745772 
1 1 1  -33    9   23 o   12.569   3.3937  -0.0046   0.9719   3.8123   2.3654  -2.6665   1.6497   17.892   5.7971   7.2460   3.5303 10.64653 6.787441 
1 1 1  -33    9   24 o   25.863   2.8575   7.2936   1.0340   6.9396   1.8862   7.7230   2.2886   25.342   3.7215   26.384   4.3372 -1.041981 5.714968 
1 1 1  -33    9   25 o   7.8168   2.6075  -1.3637   0.7204  -2.9092   2.0152  -0.5038   1.1213   8.1080   3.9377   7.5257   3.4192 0.5822878 5.215025 
1 1 1  -33    9   26 o   36.279   2.3519   14.347   1.1613   12.927   2.6296   15.471   2.0797   34.210   3.8434   38.347   2.7117 -4.137321 4.703720 
1 1 1  -33    9   27 o   14.124   3.9291   1.9737   1.1183   2.7709   2.6665   1.3978   1.9261   15.614   6.0205   12.635   5.0503 2.979000 7.858282 
1 1 1  -33    9   28 o   13.913   3.2339   2.0575   0.8440   0.3533   1.7971   3.5666   1.5913   10.610   4.5952   17.216   4.5516 -6.605863 6.467823 
1 1 1  -33    9   29 o   10.962   3.4702  -0.6687   1.1303  -2.5805   2.0244   1.7480   2.5590   8.2157   3.9778   13.708   5.6874 -5.492565 6.940408 
1 1 1  -33   10    1 o   34.644   2.4810   12.302   1.2023   9.7106   2.2395   15.305   2.5958   30.681   3.6496   38.607   3.3618 -7.926250 4.962010 
1 1 1  -33   10    2 o   37.157   2.4453   14.115   1.2783   16.162   2.7648   12.356   2.3777   39.639   3.4874   34.675   3.4286 4.964458 4.890542 
1 1 1  -33   10    3 o   20.789   3.6832   4.8056   1.1007   3.5574   2.3040   5.9474   2.1074   18.138   5.7045   23.440   4.6609 -5.301437 7.366460 
1 1 1  -33   10    4 f   44.477   2.1042   19.718   1.2913   24.407   3.1089   16.386   2.2088   48.828   3.1835   40.126   2.7523 8.702297 4.208304 
1 1 1  -33   10    5 o   41.217   2.3346   17.430   1.3600   17.842   2.6941   17.010   2.7464   41.732   3.2279   40.702   3.3737 1.030159 4.669207 
1 1 1  -33   10    6 o   65.282   1.9671   43.345   1.8127   44.989   3.7939   41.841   3.4714   66.435   2.8554   64.130   2.7065 2.305229 3.934260 
1 1 1  -33   10    7 o   68.024   1.8349   46.924   1.7506   48.390   3.8154   45.681   3.2348   68.929   2.7677   67.119   2.4098 1.809998 3.669737 
1 1 1  -33   10    8 o   52.298   1.9650   27.749   1.3914   28.640   3.3792   27.126   2.3654   52.848   3.1971   51.747   2.2856 1.101395 3.930031 
1 1 1  -33   10    9 o   16.255   3.5764   2.0260   1.0745   5.6740   2.4914  -0.7404   1.8893   22.509   5.5597   10.001   4.5003 12.50771 7.152809 
1 1 1  -33   10   10 o   43.224   2.4616   19.530   1.2950   18.506   3.6741   20.088   1.9999   41.934   4.3808   44.514   2.2463 -2.579723 4.923151 
1 1 1  -33   10   11 o   85.587   2.0227   76.964   2.1623   67.427   5.7508   82.710   3.4652   80.692   3.5634   90.482   1.9149 -9.789619 4.045301 
1 1 1  -33   10   12 o   24.477   3.9012   7.6855   1.1650   2.4453   4.1748   9.7137   1.6159   18.085   7.3504   30.870   2.6172 -12.78522 7.802432 
1 1 1  -33   10   13 o   60.072   1.6165   36.964   1.3539   32.155   2.8262   41.386   2.5989   56.193   2.5148   63.951   2.0320 -7.757927 3.233100 
1 1 1  -33   10   14 o   27.102   2.8214   7.6794   0.9433   8.2606   2.5989   7.3482   1.4807   27.406   4.9201   26.797   2.7628 0.6092815 5.642724 
1 1 1  -33   10   15 o   86.591   1.5911   76.201   1.9484   76.846   3.9076   75.559   3.8861   86.958   2.2468   86.223   2.2535 0.7354584 3.182208 
1 1 1  -33   10   16 o   37.798   2.1300   14.702   1.1368   13.981   2.1780   15.489   2.3777   36.852   2.9552   38.745   3.0684 -1.893726 4.260055 
1 1 1  -33   10   17 o   18.651   3.1283   3.8768   0.8158   3.2993   1.7019   4.4083   1.5667   17.191   4.7797   20.112   4.0372 -2.920696 6.256604 
1 1 1  -33   10   18 f   25.555   3.0382   7.1179   1.0614   8.2084   2.1197   6.0242   2.1258   27.889   3.8002   23.221   4.7414 4.667814 6.076387 
1 1 1  -33   10   19 o   23.807   3.3769   6.3921   1.0965   6.9396   2.1658   5.8307   2.2211   25.009   4.4932   22.605   5.0424 2.403978 6.753874 
1 1 1  -33   10   20 o   27.853   2.4447   8.0926   0.9543   6.6939   1.7418   9.7874   2.1105   25.217   3.4537   30.489   3.4610 -5.271854 4.889448 
1 1 1  -33   10   21 o   18.932   3.9405   4.1967   1.1271   5.2838   2.4607   3.2778   2.0797   21.004   5.7090   16.860   5.4331 4.144590 7.881038 
1 1 1  -33   10   22 o   23.140   3.8031   6.2537   1.2100   6.5956   2.6941   5.9750   2.1965   23.482   5.7702   22.798   4.9558 0.6838493 7.606271 
1 1 1  -33   10   23 o   51.619   1.8382   27.554   1.3257   26.972   2.4207   28.259   2.9307   51.173   2.3653   52.065   2.8145 -0.8923454 3.676358 
1 1 1  -33   10   24 o   17.106   3.8506   3.4351   1.1089   4.8507   2.2026   1.9999   2.2333   19.995   5.3865   14.216   5.5041 5.778276 7.701224 
1 1 1  -33   10   25 o   12.617   3.5170   1.3381   0.9300   0.6912   1.7480   2.0736   1.9876   11.204   4.6777   14.030   5.2531 -2.826173 7.033921 
1 1 1  -33   10   26 o   11.308   3.1310   0.3658   0.8040   2.7832   1.8985  -1.4100   1.3947   15.253   5.1945   7.3630   3.4971 7.889914 6.261996 
1 1 1  -33   10   27 o   20.559   3.7985   5.3014   1.1315   4.4175   2.4269   6.0733   2.1197   18.556   5.8579   22.561   4.8374 -4.005262 7.597084 
1 1 1  -33   10   28 o   16.395   4.0641   3.2896   1.2365   1.6742   2.4699   4.9091   2.4760   13.561   5.6045   19.229   5.8870 -5.668516 8.128140 
1 1 1  -33   10   29 o   20.345   3.2454   5.0129   0.9236   3.5973   1.7695   6.5587   1.9323   17.002   4.9221   23.687   4.2312 -6.685789 6.490776 
1 1 1  -33   11    1 o   58.996   1.9340   35.351   1.6085   37.663   3.4222   33.300   3.0351   60.779   2.8153   57.213   2.6525 3.566574 3.868006 
1 1 1  -33   11    2 o   76.094   1.7765   58.336   1.8973   66.026   4.1933   51.981   3.4652   80.597   2.6014   71.591   2.4201 9.006485 3.553063 
1 1 1  -33   11    3 o   93.470   1.6636   88.405   2.1766   90.102   4.7708   86.981   4.0028   94.196   2.5324   92.744   2.1580 1.452309 3.327137 
1 1 1  -33   11    4 o   43.630   2.3203   19.502   1.4276   21.857   2.9768   17.332   2.7433   46.177   3.2232   41.083   3.3387 5.093422 4.640694 
1 1 1  -33   11    5 o   48.292   2.2376   23.868   1.5159   28.649   3.1949   19.550   2.8846   52.943   3.0173   43.640   3.3050 9.302536 4.475128 
1 1 1  -33   11    6 o   28.170   3.3291   8.5177   1.2812   10.190   2.6204   6.9181   2.5068   31.251   4.1925   25.090   5.1724 6.161566 6.658106 
1 1 1  -33   11    7 o   60.768   2.0586   37.645   1.7624   42.950   3.7018   32.824   3.3638   64.871   2.8532   56.664   2.9682 8.206856 4.117152 
1 1 1  -33   11    8 o   18.054   4.0221   3.5441   1.1539   3.0781   2.3501   3.9936   2.2671   17.119   5.7794   18.988   5.5954 -1.869471 8.044272 
1 1 1  -33   11    9 o   46.652   2.1519   22.063   1.4008   25.178   3.1949   19.630   2.4945   49.479   3.2285   43.824   2.8460 5.654995 4.303801 
1 1 1  -33   11   10 o   91.026   2.1491   84.058   2.3036   87.782   7.0871   82.265   3.4130   91.801   3.8600   90.250   1.8908 1.550545 4.298273 
1 1 1  -33   11   11 o   21.625   4.3251   5.1896   1.2567   4.8046   4.0366   5.3637   1.8248   20.970   7.5355   22.279   4.2477 -1.309355 8.650240 
1 1 1  -33   11   12 o   27.472   4.1407   8.7182   1.1362   7.5479   4.3899   9.1269   1.5329   25.012   7.8756   29.931   2.5607 -4.919353 8.281494 
1 1 1  -33   11   13 o   20.064   3.7035   4.5074   1.0607   4.7002   2.2026   4.3284   2.0459   20.450   5.3313   19.678   5.1420 0.7717838 7.406913 
1 1 1  -33   11   14 o   14.090   2.7312   1.5331   0.6657   4.6049   1.6865  -0.4700   1.0998   20.549   4.2481   7.6323   3.4339 12.91640 5.462413 
1 1 1  -33   11   15 o   27.116   2.5785   7.6658   0.9863   6.8628   1.9016   8.5309   2.0490   25.622   3.7108   28.609   3.5810 -2.987366 5.156949 
1 1 1  -33   11   16 o   45.548   1.7485   21.063   1.1204   23.661   2.4330   18.847   2.0767   48.114   2.5284   42.982   2.4158 5.132038 3.496955 
1 1 1  -33   11   17 o   51.975   1.8222   27.721   1.3297   32.557   2.7433   23.172   2.5805   56.451   2.4298   47.500   2.7163 8.951859 3.644481 
1 1 1  -33   11   18 o   58.079   1.7914   34.586   1.4703   36.661   2.9921   32.582   2.8907   59.810   2.5014   56.348   2.5651 3.461117 3.582801 
1 1 1  -33   11   19 o   47.330   1.6560   22.640   1.0883   25.651   2.5283   20.364   1.9108   49.968   2.5299   44.693   2.1377 5.275776 3.312087 
1 1 1  -33   11   20 o   15.626   3.4669   2.7428   0.8514   2.7156   1.6712   2.7709   1.7357   15.553   4.8517   15.700   4.9538 -0.1462498 6.933888 
1 1 1  -33   11   21 o   19.849   3.1855   4.6396   0.8522   3.1212   2.2303   5.5787   1.3793   16.568   5.6302   23.130   2.9817 -6.562313 6.370957 
1 1 1  -33   11   22 o   16.819   3.4307   3.2342   0.9133   1.9261   1.9753   4.3592   1.6988   14.006   5.2383   19.631   4.4316 -5.624802 6.861389 
1 1 1  -33   11   23 o   45.331   1.9268   21.397   1.2340   21.547   2.5375   21.255   2.4023   45.441   2.7920   45.222   2.6561 0.2191658 3.853643 
1 1 1  -33   11   24 o   13.144   3.6467   1.5449   0.9011   1.8801   2.5989   1.3670   1.3793   14.429   5.8253   11.859   4.3887 2.570644 7.293482 
1 1 1  -33   11   25 o   19.152   3.6626   4.4071   0.9919   4.0397   1.7050   4.9183   2.3716   18.517   4.6150   19.786   5.6886 -1.269487 7.325163 
1 1 1  -33   11   26 o   13.087   3.5334   1.5440   0.9630   2.7709   1.9354   0.3287   1.9169   15.252   5.2430   10.922   4.7383 4.330016 7.066869 
1 1 1  -33   11   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   11   28 o   15.673   4.1178   3.0322   1.2234   3.3239   2.4330   2.7371   2.4607   16.183   5.8468   15.163   5.7999 1.019641 8.235510 
1 1 1  -33   11   29 o   43.284   2.2082   20.361   1.3371   16.693   2.6143   24.201   2.7371   39.028   3.3492   47.539   2.8788 -8.510567 4.416421 
1 1 1  -33   12    1 o   39.186   2.5452   15.811   1.3925   16.583   3.1089   15.185   2.5221   39.941   3.8918   38.432   3.2813 1.508671 5.090490 
1 1 1  -33   12    2 o   11.504   3.6143  -1.3479   1.2472  -3.4867   2.4084   0.9492   2.5866   9.0912   4.3907   13.916   5.7423 -4.825226 7.228538 
1 1 1  -33   12    3 o   31.442   2.9878   10.963   1.1747   13.394   2.0828   7.8182   2.6941   36.219   2.8753   26.665   5.2384 9.553974 5.975650 
1 1 1  -33   12    4 o   32.238   2.8809   10.935   1.2924   8.9119   2.6112   12.918   2.5590   29.118   4.4838   35.358   3.6187 -6.239557 5.761853 
1 1 1  -33   12    5 o   24.235   3.9902   6.6007   1.3461   5.7385   2.7648   7.4189   2.6235   22.521   6.0203   25.950   5.2385 -3.428242 7.980364 
1 1 1  -33   12    6 o   97.277   1.6650   95.731   2.2844  103.259   4.8415   89.005   4.3254  100.861   2.4001   93.693   2.3083 7.167816 3.329934 
1 1 1  -33   12    7 o   26.643   3.5325   7.6730   1.3002   6.4328   2.4791   9.0409   2.7341   24.062   5.2947   29.224   4.6778 -5.161900 7.065068 
1 1 1  -33   12    8 f   91.851   1.8687   86.215   2.4066   82.652   5.1210   89.374   4.5404   89.916   2.8477   93.785   2.4207 -3.868904 3.737480 
1 1 1  -33   12    9 o   50.378   3.0061   27.648   1.7645   23.562   5.1026   29.808   2.6972   46.628   5.4716   54.129   2.4915 -7.500233 6.012108 
1 1 1  -33   12   10 f   23.444   3.2352   5.6557   1.0244   8.4418   2.5805   3.8216   1.6988   28.237   4.5693   18.650   4.5814 9.586916 6.470494 
1 1 1  -33   12   11 o   42.882   3.5577   21.291   1.5110   16.279   4.8875   23.535   2.1873   37.603   6.7434   48.160   2.2708 -10.55762 7.115479 
1 1 1  -33   12   12 o   34.157   2.8165   12.816   1.1635   10.101   3.1027   14.445   1.8616   30.646   5.0622   37.669   2.4711 -7.022608 5.633087 
1 1 1  -33   12   13 o   44.028   1.8452   19.653   1.1414   16.930   2.1043   22.880   2.4945   40.728   2.5834   47.328   2.6353 -6.600109 3.690361 
1 1 1  -33   12   14 o   22.893   3.1204   5.8134   0.9669   7.1270   1.8186   4.3223   2.0644   26.190   3.4719   19.595   5.1859 6.595318 6.240798 
1 1 1  -33   12   15 o   42.519   1.7545   18.543   1.0355   17.593   2.2825   19.332   1.8954   41.416   2.7556   43.622   2.1726 -2.205383 3.509009 
1 1 1  -33   12   16 o   53.070   1.7131   28.750   1.2854   28.803   2.6081   28.699   2.5344   53.103   2.4557   53.036   2.3893 0.6670380E-01 3.426276 
1 1 1  -33   12   17 o   40.144   2.1971   16.577   1.2277   18.023   2.7986   15.446   2.1873   41.569   3.3662   38.719   2.8245 2.849800 4.394212 
1 1 1  -33   12   18 o   29.448   2.2491   9.0562   0.9323   8.0794   1.8616   10.036   1.8678   27.788   3.3497   31.107   3.0022 -3.318604 4.498150 
1 1 1  -33   12   19 o   26.811   2.7261   7.6562   1.0330   7.9841   2.0705   7.3298   2.0613   27.417   3.7760   26.205   3.9331 1.212543 5.452281 
1 1 1  -33   12   20 o   39.982   2.3690   16.665   1.3236   18.930   2.9952   14.872   2.3716   42.273   3.5427   37.692   3.1460 4.580376 4.737939 
1 1 1  -33   12   21 f   33.338   2.2792   11.483   1.0530   10.101   1.8340   13.348   2.4730   31.148   2.9440   35.528   3.4803 -4.380533 4.558429 
1 1 1  -33   12   22 o   36.124   2.2784   13.749   1.1604   13.993   2.2395   13.486   2.4084   36.544   3.0641   35.704   3.3728 0.8399467 4.556809 
1 1 1  -33   12   23 o   19.357   3.6261   4.4478   1.0567   2.7034   2.0337   6.3345   2.1995   15.413   5.3672   23.300   4.8773 -7.887218 7.252232 
1 1 1  -33   12   24 o   16.100   3.7291   3.0120   0.9538   2.5467   1.6466   3.6526   2.2671   14.881   4.8376   17.320   5.6765 -2.439692 7.458248 
1 1 1  -33   12   25 o   23.977   3.3934   6.7214   1.1279   4.5189   2.0736   9.3481   2.4730   19.147   5.2570   28.806   4.2924 -9.659191 6.786827 
1 1 1  -33   12   26 f   13.348   3.6020   1.8192   0.9445   1.9968   1.9907   1.6589   1.7971   13.776   5.2319   12.920   4.9523 0.8559036 7.204069 
1 1 1  -33   12   27 o   18.375   4.0589   4.3782   1.1822   3.6127   2.3163   5.1763   2.4146   16.814   5.7377   19.936   5.7426 -3.122150 8.117812 
1 1 1  -33   12   28 o   45.050   2.2618   21.941   1.4381   19.940   2.7986   24.057   2.9583   42.867   3.2642   47.232   3.1317 -4.364952 4.523573 
1 1 1  -33   12   29 o   13.005   3.6719   1.4449   1.0474   0.0276   1.8739   3.2410   2.3747   10.223   4.5441   15.788   5.7691 -5.565023 7.343781 
1 1 1  -33   13    1 o   48.113   2.1400   23.700   1.4528   24.554   3.0505   22.923   2.7740   48.903   3.1189   47.323   2.9309 1.580231 4.279962 
1 1 1  -33   13    2 o   56.684   1.9115   32.059   1.4958   38.978   3.5881   27.113   2.5651   61.728   2.9064   51.640   2.4837 10.08811 3.823039 
1 1 1  -33   13    3 o   68.758   1.8121   48.374   1.7376   45.112   3.7417   51.201   3.2440   66.459   2.8150   71.057   2.2827 -4.598106 3.624236 
1 1 1  -33   13    4 o   14.357   3.8906   1.5117   1.1208   2.3255   1.8033   0.1751   2.9614   15.045   5.0626   13.669   5.9090 1.376698 7.781158 
1 1 1  -33   13    5 o   54.568   1.9315   31.164   1.4194   25.289   3.1826   35.893   2.5620   49.599   3.2083   59.538   2.1516 -9.938686 3.863008 
1 1 1  -33   13    6 o   12.425   3.7768   0.0639   1.1893   0.8755   1.9753  -1.1643   2.9891   12.491   5.0638   12.358   5.6050 0.1333904 7.553696 
1 1 1  -33   13    7 o   46.655   2.3384   22.396   1.5280   22.850   3.3393   22.014   2.8170   46.983   3.5537   46.327   3.0404 0.6557388 4.676843 
1 1 1  -33   13    8 o   54.363   2.0135   30.173   1.5373   31.009   3.3239   29.454   2.8600   54.985   3.0225   53.741   2.6609 1.244671 4.026948 
1 1 1  -33   13    9 o   50.163   2.3981   26.244   1.2807   25.289   4.3653   26.640   1.8125   48.936   4.4602   51.390   1.7635 -2.453979 4.796202 
1 1 1  -33   13   10 o   50.764   2.2733   25.855   1.2467   28.219   4.3469   24.905   1.7480   51.841   4.1925   49.686   1.7590 2.154896 4.546543 
1 1 1  -33   13   11 f   24.213   4.0965   6.4419   1.2074   6.6724   3.8738   6.3375   1.7541   23.704   7.3852   24.723   3.5476 -1.018625 8.193096 
1 1 1  -33   13   12 o   34.850   2.6067   12.677   1.1618   12.521   3.0904   12.770   1.8616   34.337   4.5001   35.363   2.6322 -1.025085 5.213376 
1 1 1  -33   13   13 o   25.820   2.2598   6.9154   0.8120   5.2900   1.5606   8.6784   1.6927   22.573   3.4567   29.068   2.9116 -6.495003 4.519558 
1 1 1  -33   13   14 o   16.763   3.4143   3.0803   0.9131   4.2824   1.6804   1.6497   1.9999   19.726   4.3748   13.799   5.2431 5.927243 6.828520 
1 1 1  -33   13   15 o   21.809   3.1674   5.2249   0.9398   4.8691   1.7633   5.6310   2.0122   21.055   4.3358   22.562   4.6184 -1.507086 6.334725 
1 1 1  -33   13   16 o   26.376   3.0853   7.4573   1.0990   8.2022   2.5590   6.8966   1.9261   27.147   4.8917   25.604   3.7614 1.543165 6.170594 
1 1 1  -33   13   17 o   57.213   1.7874   33.966   1.4108   29.826   3.0689   37.488   2.6112   53.752   2.8547   60.673   2.1519 -6.920815 3.574889 
1 1 1  -33   13   18 o   71.322   1.6290   51.947   1.6411   54.952   3.4130   49.164   3.1611   73.289   2.3284   69.355   2.2789 3.933937 3.258065 
1 1 1  -33   13   19 o   19.450   3.7497   4.4286   1.0683   3.7816   2.3439   4.9705   1.9630   18.013   5.7642   20.887   4.7975 -2.873238 7.499427 
1 1 1  -33   13   20 o   33.457   2.4694   11.634   1.1305   13.461   2.7556   10.362   1.9169   35.420   3.8899   31.494   3.0433 3.926100 4.938899 
1 1 1  -33   13   21 f   38.791   1.9702   15.610   1.0778   17.314   2.2026   13.978   2.1105   40.911   2.6920   36.672   2.8775 4.239269 3.940390 
1 1 1  -33   13   22 o   9.0098   2.8904  -0.4967   0.7429  -0.9738   2.0152  -0.2181   1.1766   9.8070   4.4976   8.2126   3.6317 1.594409 5.780796 
1 1 1  -33   13   23 o   31.382   1.9661   10.241   0.8509   10.761   1.9784   9.8488   1.4930   31.911   3.0998   30.854   2.4195 1.057180 3.932251 
1 1 1  -33   13   24 o   17.045   3.6955   3.1842   1.0304   5.9873   2.4668   1.1735   1.7695   22.015   5.5902   12.075   4.8348 9.939659 7.390958 
1 1 1  -33   13   25 o   29.895   3.1492   10.605   1.2089   13.677   2.3040   7.2131   2.5436   35.670   3.2296   24.120   5.4073 11.55051 6.298347 
1 1 1  -33   13   26 o   17.084   4.1768   3.6447   1.2348   3.2655   2.5651   3.9967   2.3808   16.392   5.9954   17.776   5.8171 -1.383631 8.353624 
1 1 1  -33   13   27 o   14.127   3.6668   2.2373   0.9846   1.4561   1.9753   3.0136   1.9630   12.633   5.0874   15.622   5.2821 -2.988415 7.333613 
1 1 1  -33   13   28 o   46.868   2.2088   23.723   1.4615   22.048   2.9061   25.418   2.9399   45.092   3.2224   48.645   3.0218 -3.552364 4.417603 
1 1 1  -33   14    1 o   43.109   2.2675   19.137   1.3771   21.532   2.8170   16.847   2.6941   45.798   3.0755   40.420   3.3327 5.378548 4.534901 
1 1 1  -33   14    2 o   11.563   3.6094  -0.8592   1.2128   0.7096   2.0644  -3.0935   2.9399   12.426   5.1290   10.700   5.0797 1.726122 7.218728 
1 1 1  -33   14    3 o   43.414   2.3145   19.413   1.4207   19.559   2.8140   19.264   2.8692   43.596   3.2273   43.231   3.3185 0.3649292 4.629002 
1 1 1  -33   14    4 o   18.118   3.5933   3.2022   1.0970   0.4639   1.9814   6.5987   2.4576   11.854   4.9665   24.382   5.1942 -12.52784 7.186537 
1 1 1  -33   14    5 o   30.033   3.2744   9.8032   1.3192   12.429   2.6696   7.2376   2.6081   34.541   3.8644   25.526   5.2870 9.014414 6.548730 
1 1 1  -33   14    6 o   31.652   2.9098   10.618   1.2749   9.0593   2.6972   12.015   2.4177   29.238   4.6124   34.065   3.5486 -4.826866 5.819531 
1 1 1  -33   14    7 o   42.558   2.3932   18.682   1.4319   21.863   2.9952   15.769   2.7433   46.079   3.2501   39.038   3.5137 7.041172 4.786324 
1 1 1  -33   14    8 o   36.230   2.6589   13.654   1.3617   13.197   2.7249   14.110   2.7218   35.599   3.8271   36.860   3.6921 -1.260796 5.317726 
1 1 1  -33   14    9 f   58.132   2.3674   35.963   1.5631   31.817   4.7677   37.985   2.3255   54.946   4.3386   61.318   1.8963 -6.371357 4.734859 
1 1 1  -33   14   10 o   28.524   2.9592   7.6109   1.0569   12.847   3.3300   5.1763   1.5483   34.687   4.8001   22.361   3.4620 12.32627 5.918335 
1 1 1  -33   14   11 o   16.248   3.9527   2.3898   1.0517  -0.0461   3.9875   3.2625   1.4285   15.218   6.7134   17.279   4.1743 -2.060340 7.905360 
1 1 1  -33   14   12 o   74.916   2.2850   58.055   1.9267   57.717   6.1839   58.208   2.7986   73.946   4.1814   75.886   1.8440 -1.940018 4.569941 
1 1 1  -33   14   13 o   34.789   1.9443   12.372   0.9534   11.710   1.7971   13.120   2.0306   33.829   2.6562   35.750   2.8400 -1.920620 3.888557 
1 1 1  -33   14   14 o   25.644   2.7436   7.1114   0.9398   8.1746   1.7633   5.8982   2.0122   28.121   3.1352   23.168   4.5033 4.953735 5.487213 
1 1 1  -33   14   15 o   15.194   3.6668   2.3132   0.9799   3.4929   2.0429   1.2257   1.8831   17.618   5.3381   12.770   5.0287 4.847649 7.333688 
1 1 1  -33   14   16 o   39.915   2.1431   16.663   1.1651   15.283   2.6696   17.732   2.0675   38.210   3.4933   41.619   2.4838 -3.409569 4.286278 
1 1 1  -33   14   17 o   38.126   2.0779   15.061   1.1197   14.669   2.2579   15.446   2.2211   37.605   3.0022   38.646   2.8736 -1.041695 4.155771 
1 1 1  -33   14   18 o   21.872   2.8945   5.2682   0.8583   4.6356   1.8678   5.8061   1.5882   20.226   4.7023   23.519   3.3764 -3.293352 5.788948 
1 1 1  -33   14   19 o   23.158   3.8780   6.3328   1.2485   5.9689   2.6634   6.6539   2.3501   22.267   5.8892   24.050   5.0469 -1.782316 7.755903 
1 1 1  -33   14   20 o   31.427   2.4836   10.594   1.0739   11.889   1.9999   9.0931   2.3194   33.782   2.9600   29.073   3.9889 4.709185 4.967175 
1 1 1  -33   14   21 o   40.814   2.1672   17.332   1.2437   14.924   2.3101   20.140   2.6941   37.765   3.0586   43.863   3.0711 -6.098305 4.334325 
1 1 1  -33   14   22 o   41.629   2.2144   18.303   1.3007   17.876   2.6788   18.705   2.5283   41.064   3.2617   42.193   2.9960 -1.129196 4.428892 
1 1 1  -33   14   23 o   19.033   3.7937   4.4075   1.0703   3.9721   2.2088   4.8169   2.0767   18.030   5.5684   20.036   5.1538 -2.006310 7.587431 
1 1 1  -33   14   24 o   24.505   3.5890   7.1843   1.2018   7.4772   2.3409   6.8751   2.4699   25.238   4.8104   23.773   5.3276 1.465492 7.177936 
1 1 1  -33   14   25 o   21.365   3.4840   5.4700   1.0264   4.7124   1.8862   6.3744   2.2518   19.796   4.8056   22.934   5.0458 -3.137445 6.968071 
1 1 1  -33   14   26 o   26.633   3.0044   8.1449   1.0547   7.5110   2.4177   8.6354   1.8708   24.971   5.0175   28.294   3.3060 -3.323261 6.008730 
1 1 1  -33   14   27 o   40.286   2.3944   17.672   1.3577   17.133   2.5528   18.285   2.9000   39.804   3.2068   40.769   3.5566 -0.9650192 4.788832 
1 1 1  -33   14   28 o   46.784   2.2353   23.756   1.4745   22.008   2.9676   25.482   2.9307   44.903   3.3044   48.665   3.0111 -3.761974 4.470555 
1 1 1  -33   15    1 o   40.302   2.2899   16.472   1.2771   18.960   3.0106   14.638   2.2180   42.801   3.5169   37.802   2.9337 4.998844 4.579846 
1 1 1  -33   15    2 o   14.475   3.7027   1.3205   1.1339   3.2041   1.8155  -1.8125   3.0198   17.096   4.9976   11.854   5.4648 5.241493 7.405365 
1 1 1  -33   15    3 o   29.840   2.8974   9.2566   1.2145   10.638   2.6665   8.1009   2.2303   31.839   4.1874   27.840   4.0056 3.999725 5.794734 
1 1 1  -33   15    4 o   18.047   3.9494   3.5579   1.1010   3.2102   2.6819   3.8001   1.8678   17.563   6.1588   18.532   4.9457 -0.9691887 7.898820 
1 1 1  -33   15    5 o   34.819   2.7636   12.597   1.3557   14.248   2.8907   11.139   2.5528   36.958   3.9109   32.679   3.9059 4.278095 5.527286 
1 1 1  -33   15    6 o   36.821   2.4919   14.177   1.2706   12.552   2.7371   15.584   2.3716   34.673   3.9471   38.970   3.0429 -4.296654 4.983818 
1 1 1  -33   15    7 o   15.183   3.9013   2.1669   1.0880   1.6128   2.0613   2.7863   2.3040   13.920   5.3131   16.447   5.7141 -2.526238 7.802566 
1 1 1  -33   15    8 o   45.512   2.3283   21.429   1.4689   27.860   3.1181   15.701   2.7771   52.111   2.9918   38.913   3.5683 13.19799 4.656588 
1 1 1  -33   15    9 o   61.170   2.4739   37.857   1.6635   41.180   5.6586   36.474   2.3562   62.289   4.5422   60.051   1.9619 2.238113 4.947806 
1 1 1  -33   15   10 o   16.237   3.8113   2.6881   0.9495   3.6434   2.5897   2.1350   1.4991   18.224   6.0669   14.249   4.6149 3.974615 7.622599 
1 1 1  -33   15   11 f   22.583   3.8680   6.0797   1.1936   3.2010   3.5789   7.5203   1.7910   18.212   6.9864   26.954   3.3223 -8.742207 7.736050 
1 1 1  -33   15   12 o   54.476   2.7553   31.686   1.5956   29.728   5.3699   32.514   2.2702   52.304   5.1333   56.648   2.0038 -4.344135 5.510512 
1 1 1  -33   15   13 o   41.699   1.6384   17.666   0.9599   18.318   2.0767   17.105   1.7848   42.369   2.4507   41.029   2.1751 1.339989 3.276725 
1 1 1  -33   15   14 o   27.303   2.8748   8.2641   1.0188   5.3545   2.0736   11.075   2.0029   21.866   4.8684   32.739   3.0589 -10.87372 5.749665 
1 1 1  -33   15   15 o   30.529   2.5351   9.8462   1.0729   12.383   2.2057   7.4434   2.0890   34.535   3.1934   26.522   3.9381 8.013353 5.070176 
1 1 1  -33   15   16 o   37.814   2.2086   14.977   1.1549   13.747   2.5375   16.005   2.1197   36.192   3.5056   39.436   2.6875 -3.244801 4.417199 
1 1 1  -33   15   17 o   78.591   1.6714   63.329   1.8535   66.558   3.6526   60.002   3.7632   80.704   2.2630   76.477   2.4603 4.226570 3.342797 
1 1 1  -33   15   18 o   72.138   1.7704   53.628   1.7986   47.690   3.5727   59.649   3.6219   68.008   2.6267   76.269   2.3744 -8.261482 3.540828 
1 1 1  -33   15   19 o   38.601   2.1745   15.843   1.1142   14.110   2.6665   17.086   1.9139   36.404   3.6624   40.798   2.3455 -4.394249 4.349087 
1 1 1  -33   15   20 o   63.868   1.7024   41.966   1.5308   43.026   2.9338   40.808   3.2010   64.812   2.2633   62.924   2.5436 1.888462 3.404713 
1 1 1  -33   15   21 o   60.111   1.6764   37.291   1.4200   33.887   2.8477   40.676   2.8324   57.283   2.4857   62.940   2.2501 -5.656708 3.352820 
1 1 1  -33   15   22 o   29.605   2.4251   9.3555   1.0088   9.1668   1.8862   9.5723   2.1688   29.405   3.2073   29.806   3.6382 -0.4016628 4.850109 
1 1 1  -33   15   23 o   22.595   3.6603   6.1770   1.1937   4.2056   2.4699   8.0210   2.3101   18.357   5.9213   26.833   4.3047 -8.475674 7.320664 
1 1 1  -33   15   24 o   29.214   2.6861   9.3925   1.1079   9.3880   2.1473   9.3972   2.2886   29.300   3.6644   29.129   3.9285 0.1711369 5.372262 
1 1 1  -33   15   25 o   28.783   3.1097   9.6686   1.1199   8.2207   2.7310   10.675   1.8985   25.854   5.4518   31.713   2.9932 -5.859825 6.219474 
1 1 1  -33   15   26 o   35.300   2.3132   13.857   1.0944   17.025   2.0552   10.248   2.3409   40.270   2.5518   30.330   3.8590 9.939478 4.626346 
1 1 1  -33   15   27 o   10.127   3.2129  -0.5820   0.9638   1.0936   2.1627  -1.9292   1.7388   12.318   5.1762   7.9356   3.8075 4.382724 6.425767 
1 1 1  -33   15   28 o   29.667   2.4950   9.6124   1.0298   11.495   2.3900   8.1869   1.8094   32.005   3.7338   27.330   3.3103 4.675137 4.989993 
1 1 1  -33   16    1 o   24.406   3.5137   6.4833   1.1943   9.1023   2.5958   4.2516   2.2118   29.343   4.4232   19.468   5.4608 9.875011 7.027439 
1 1 1  -33   16    2 o   15.303   4.0057   2.1269   1.1282   2.8907   2.6419   1.5575   1.9692   16.951   6.0957   13.655   5.1985 3.295551 8.011374 
1 1 1  -33   16    3 o   32.865   2.9389   11.347   1.3601   12.832   2.7863   9.9318   2.6573   35.032   3.9768   30.697   4.3282 4.335014 5.877769 
1 1 1  -33   16    4 o   22.251   3.6112   5.6426   1.1846   2.9030   2.5928   7.9473   2.1811   16.927   6.0436   27.576   3.9547 -10.64973 7.222484 
1 1 1  -33   16    5 o   53.829   2.3249   29.788   1.7049   30.493   4.0643   29.279   2.9368   54.127   3.7544   53.530   2.7431 0.5965691 4.649742 
1 1 1  -33   16    6 o   40.837   2.3652   17.178   1.3584   17.965   2.9276   16.497   2.5344   41.640   3.5154   40.034   3.1653 1.605747 4.730452 
1 1 1  -33   16    7 o   30.486   2.6403   9.6728   1.1367   9.4863   2.1934   9.8734   2.3593   30.214   3.6297   30.757   3.8353 -0.5428753 5.280599 
1 1 1  -33   16    8 o   56.243   2.2077   31.874   1.3276   34.274   4.6664   30.920   1.8555   57.115   4.0850   55.370   1.6755 1.745205 4.415318 
1 1 1  -33   16    9 o   49.101   2.4099   25.008   1.3332   24.871   4.2701   25.071   1.9384   48.426   4.4089   49.777   1.9471 -1.351765 4.819716 
1 1 1  -33   16   10 o   36.029   2.5534   13.992   1.0297   12.211   3.1764   14.847   1.5237   33.768   4.7033   38.290   1.9897 -4.521347 5.106848 
1 1 1  -33   16   11 o   51.421   2.6316   27.920   1.4717   26.868   4.8630   28.376   2.1105   49.918   4.8710   52.923   1.9939 -3.005444 5.263260 
1 1 1  -33   16   12 o   37.773   3.1498   14.738   1.2909   16.503   4.4667   14.021   1.8155   38.479   5.8041   37.068   2.4490 1.411079 6.299552 
1 1 1  -33   16   13 o   74.483   1.7995   56.629   1.8682   57.956   4.1687   55.551   3.3853   75.116   2.7749   73.851   2.2920 1.264305 3.599044 
1 1 1  -33   16   14 o   12.142   3.1049   0.8680   0.7881   2.6972   1.6466  -0.8110   1.5114   15.647   4.8029   8.6367   3.9362 7.010234 6.209745 
1 1 1  -33   16   15 o   17.328   3.5119   3.2905   0.8514   3.8523   2.2917   2.9583   1.3548   18.309   5.6755   16.347   4.1379 1.962318 7.023813 
1 1 1  -33   16   16 o   10.635   3.2384   0.1694   0.8590   0.0553   2.0459   0.2519   1.4807   11.231   4.8841   10.038   4.2536 1.192390 6.476707 
1 1 1  -33   16   17 o   43.084   1.7916   19.232   1.0700   17.633   2.3347   20.585   1.9753   41.272   2.8285   44.896   2.1999 -3.623810 3.583232 
1 1 1  -33   16   18 o   36.958   2.3847   14.388   1.2353   14.491   2.6757   14.300   2.2948   36.935   3.6222   36.981   3.1026 -0.4589462E-01 4.769318 
1 1 1  -33   16   19 o   36.859   2.0207   14.150   1.0488   15.206   2.0613   13.056   2.1350   38.342   2.6880   35.375   3.0177 2.966988 4.041308 
1 1 1  -33   16   20 o   32.460   2.2560   10.824   1.0109   14.865   2.3747   7.8274   1.7603   37.638   3.1546   27.282   3.2260 10.35572 4.512019 
1 1 1  -33   16   21 f   10.561   3.2231  -0.0186   0.9158  -1.1059   1.9999   0.9001   1.6896   9.6060   4.4355   11.517   4.6777 -1.910747 6.446276 
1 1 1  -33   16   22 o   25.589   3.0311   7.7899   0.9848   4.7370   2.1565   10.356   1.8125   19.771   5.3314   31.407   2.8855 -11.63564 6.062197 
1 1 1  -33   16   23 o   37.105   2.3659   14.741   1.2364   15.037   2.6204   14.475   2.3409   37.334   3.5094   36.875   3.1740 0.4583359 4.731868 
1 1 1  -33   16   24 o   18.838   3.1810   4.2208   0.8950   2.5344   1.8309   5.8337   1.7510   14.696   5.0950   22.979   3.8101 -8.282410 6.362056 
1 1 1  -33   16   25 o   35.621   2.4858   14.036   1.2068   10.598   2.4945   17.258   2.3378   30.854   4.0423   40.387   2.8942 -9.532837 4.971622 
1 1 1  -33   16   26 o   37.814   2.1766   15.185   1.1508   13.041   2.0613   17.894   2.6051   34.935   2.9502   40.693   3.2009 -5.757744 4.353101 
1 1 1  -33   16   27 o   24.097   3.4571   7.5084   1.1321   4.3346   2.5835   9.9840   2.0152   17.933   6.0597   30.262   3.3296 -12.32932 6.914209 
1 1 1  -33   17    1 o   42.548   2.2853   18.647   1.3668   19.286   2.9460   18.094   2.5498   43.151   3.4137   41.946   3.0393 1.204197 4.570627 
1 1 1  -33   17    2 o   16.485   4.0853   2.7785   1.1709   3.3239   2.5620   2.3194   2.1565   17.620   6.0344   15.350   5.5087 2.270201 8.170641 
1 1 1  -33   17    3 o   21.701   3.6779   5.3198   1.1443   7.1178   2.2917   3.5267   2.2856   25.521   4.6632   17.882   5.6889 7.638994 7.355895 
1 1 1  -33   17    4 o   38.612   2.4201   15.420   1.3196   16.024   2.7494   14.862   2.5375   39.309   3.4972   37.915   3.3462 1.394001 4.840208 
1 1 1  -33   17    5 o   46.647   2.0431   22.298   1.3441   24.902   2.7802   19.860   2.6020   49.309   2.8191   43.984   2.9579 5.325417 4.086116 
1 1 1  -33   17    6 o   45.658   2.1884   21.451   1.4125   22.250   2.8846   20.684   2.7679   46.488   3.1025   44.828   3.0872 1.660202 4.376848 
1 1 1  -33   17    7 o   27.035   3.3276   8.1756   1.1966   11.778   2.4515   4.7401   2.3378   33.629   3.6448   20.441   5.5684 13.18785 6.655243 
1 1 1  -33   17    8 o   18.447   4.2632   3.5398   1.1417   2.9215   4.0612   3.7816   1.5882   18.342   7.3327   18.552   4.3511 -0.2098522 8.526449 
1 1 1  -33   17    9 o   37.662   2.5771   14.646   1.1320   15.225   3.5082   14.371   1.6712   37.716   4.6508   37.608   2.2218 0.1077805 5.154261 
1 1 1  -33   17   10 o   55.130   2.3883   31.524   1.5332   31.562   4.7094   31.506   2.2733   54.513   4.3195   55.746   2.0389 -1.233212 4.776534 
1 1 1  -33   17   11 o   15.875   4.1926   2.2498   1.1022   1.6865   3.9229   2.4699   1.5329   16.675   6.9874   15.076   4.6354 1.598476 8.385203 
1 1 1  -33   17   12 o   38.471   3.7628   17.359   1.4138   13.935   4.7032   18.831   2.0214   33.965   7.1487   42.977   2.3517 -9.012272 7.525592 
1 1 1  -33   17   13 o   21.802   3.5745   5.3501   1.0736   5.7999   2.3562   4.9736   1.9722   22.542   5.3080   21.062   4.7890 1.480562 7.149065 
1 1 1  -33   17   14 o   30.981   1.9974   9.8659   0.8719   11.200   1.8493   8.6753   1.6497   32.964   2.8051   28.999   2.8444 3.965088 3.994893 
1 1 1  -33   17   15 o   13.498   3.5442   1.6367   0.9290   0.8602   1.9231   2.3624   1.7971   12.139   4.9702   14.856   5.0539 -2.717541 7.088420 
1 1 1  -33   17   16 o   31.392   2.3244   10.304   1.0305   10.813   2.1473   9.8335   1.9814   32.113   3.3434   30.671   3.2301 1.442375 4.648858 
1 1 1  -33   17   17 o   69.998   1.6575   50.046   1.6341   54.368   3.5113   46.283   3.0566   72.763   2.4128   67.234   2.2731 5.529152 3.314961 
1 1 1  -33   17   18 o   37.049   2.2783   14.851   1.1345   10.666   2.3900   18.632   2.1596   31.589   3.7830   42.509   2.5402 -10.92040 4.556695 
1 1 1  -33   17   19 o   25.980   3.0387   7.6179   1.0395   11.314   2.1903   4.2793   1.9784   32.775   3.3414   19.185   5.0764 13.59045 6.077421 
1 1 1  -33   17   20 o   31.077   3.0193   10.946   1.2186   8.5709   2.6819   12.924   2.2333   27.142   5.1275   35.012   3.1894 -7.869907 6.038545 
1 1 1  -33   17   21 o   25.246   3.3324   7.8936   1.0309   4.9951   2.6296   9.7628   1.6957   19.927   6.0601   30.565   2.7740 -10.63746 6.664807 
1 1 1  -33   17   22 o   22.899   3.0192   6.0481   0.9319   4.4575   1.9538   7.4987   1.7818   19.317   5.0142   26.480   3.3643 -7.162611 6.038309 
1 1 1  -33   17   23 o   35.218   2.8400   14.773   1.1751   9.4679   2.7832   18.650   2.0337   28.081   5.1477   42.356   2.4007 -14.27495 5.679996 
1 1 1  -33   17   24 o   44.532   1.8630   20.606   1.1540   19.046   2.0490   22.616   2.6419   42.799   2.3938   46.265   2.8552 -3.465836 3.725914 
1 1 1  -33   17   25 o   17.162   3.4658   2.6286   1.0612   8.0456   2.7310  -0.8141   1.7357   25.298   5.5491   9.0260   4.1539 16.27183 6.931611 
1 1 1  -33   17   26 o   41.996   2.2381   19.024   1.3281   19.713   2.7433   18.377   2.5743   42.686   3.2134   41.307   3.1161 1.378868 4.476155 
1 1 1  -33   17   27 o   29.894   2.8364   10.182   1.1844   8.3098   2.3163   12.141   2.4238   26.781   4.3245   33.008   3.6716 -6.226475 5.672886 
1 1 1  -33   18    1 o   49.781   1.9616   25.055   1.3531   28.465   3.1672   22.512   2.3624   52.591   3.0112   46.971   2.5147 5.620178 3.923133 
1 1 1  -33   18    2 o   30.352   3.1666   10.010   1.2963   8.6323   2.7433   11.244   2.4576   27.898   5.1068   32.805   3.7457 -4.907101 6.333213 
1 1 1  -33   18    3 o   34.354   2.4395   12.249   1.1848   12.282   2.3378   12.214   2.4023   34.421   3.3959   34.287   3.5032 0.1336975 4.879006 
1 1 1  -33   18    4 f   49.537   2.0969   25.198   1.4669   24.330   2.8232   26.137   3.0536   48.680   2.8997   50.395   3.0297 -1.714680 4.193717 
1 1 1  -33   18    5 o   28.534   2.9351   8.6077   1.1796   7.7660   2.3593   9.4495   2.3593   27.059   4.3595   30.009   3.9310 -2.949907 5.870100 
1 1 1  -33   18    6 o   24.062   3.9482   6.6405   1.3076   5.8706   2.9430   7.2561   2.3531   22.441   6.3004   25.683   4.7599 -3.242146 7.896323 
1 1 1  -33   18    7 o   35.423   3.0113   13.272   1.4804   13.449   3.3331   13.130   2.6634   35.417   4.7055   35.428   3.7589 -0.1103592E-01 6.022562 
1 1 1  -33   18    8 o   38.188   3.5158   16.645   1.2657   14.100   4.4851   17.646   1.7633   34.678   6.7061   41.699   2.1144 -7.021008 7.031562 
1 1 1  -33   18    9 o   32.153   4.0097   12.994   1.2720   8.3620   4.2486   14.973   1.8155   25.972   7.6618   38.334   2.3681 -12.36160 8.019444 
1 1 1  -33   18   10 o   16.149   3.9096   2.6810   1.0569   1.9784   2.8846   3.0874   1.6681   15.621   6.2009   16.676   4.7632 -1.055010 7.819148 
1 1 1  -33   18   11 o   34.073   3.1075   11.927   1.1847   13.756   3.9813   11.151   1.6865   35.135   5.6658   33.012   2.5544 2.122570 6.214993 
1 1 1  -33   18   12 o   56.161   2.4354   30.018   1.4767   40.818   5.4804   26.035   2.0214   61.671   4.4433   50.652   1.9954 11.01863 4.870775 
1 1 1  -33   18   13 o   36.323   2.1593   13.575   1.0970   14.893   2.4576   12.512   1.9814   37.819   3.2491   34.826   2.8448 2.993004 4.318511 
1 1 1  -33   18   14 o   30.174   2.0144   9.5615   0.8322   8.1562   1.8248   10.740   1.5299   27.949   3.2645   32.400   2.3609 -4.450855 4.028755 
1 1 1  -33   18   15 o   8.5907   2.7982  -1.6260   0.8486  -3.6557   1.9200  -0.0184   1.5206   7.4701   3.6796   9.7112   4.2167 -2.241183 5.596475 
1 1 1  -33   18   16 o   23.859   3.3890   6.6450   1.0773   4.7985   2.4852   8.0578   1.9016   20.063   5.8413   27.655   3.4380 -7.591366 6.777956 
1 1 1  -33   18   17 o   23.907   3.1079   6.3716   1.0185   5.5357   2.0890   7.1670   1.9876   21.947   4.8864   25.867   3.8419 -3.920307 6.215899 
1 1 1  -33   18   18 o   49.420   2.0464   25.337   1.4267   26.812   3.0136   24.011   2.7095   50.734   2.9701   48.107   2.8161 2.626377 4.092885 
1 1 1  -33   18   19 o   23.236   3.2265   6.1553   1.0332   8.3128   2.1135   4.0919   2.0214   27.830   3.7973   18.642   5.2175 9.187412 6.453049 
1 1 1  -33   18   20 o   37.022   2.4850   14.996   1.2382   12.202   2.7556   17.277   2.2487   33.351   4.1311   40.692   2.7631 -7.340767 4.970005 
1 1 1  -33   18   21 o   11.927   3.2986   1.1867   0.8158   0.7772   1.7019   1.5636   1.5667   11.288   4.6578   12.567   4.6720 -1.278631 6.597179 
1 1 1  -33   18   22 o   46.164   2.0934   22.574   1.3356   21.873   2.9983   23.138   2.4084   45.201   3.3166   47.126   2.5553 -1.924534 4.186814 
1 1 1  -33   18   23 o   51.222   1.9368   27.602   1.4002   30.118   2.9338   25.304   2.6788   53.445   2.7446   48.999   2.7335 4.446796 3.873657 
1 1 1  -33   18   24 o   19.280   3.8733   4.5687   1.0988   5.9412   2.5006   3.4929   1.9599   21.669   5.6951   16.892   5.2512 4.777758 7.746521 
1 1 1  -33   18   25 o   22.028   3.4882   6.1103   1.1181   8.3190   2.1105   3.6219   2.3777   27.289   3.8669   16.766   5.8068 10.52279 6.976498 
1 1 1  -33   18   26 o   19.943   4.1331   5.3235   1.2869   4.0366   2.6941   6.5003   2.4637   17.361   6.1644   22.525   5.5074 -5.163998 8.266240 
1 1 1  -33   18   27 o   21.466   5.6530   0.0000   0.0000  ?   ?    6.1348   2.4607  ?   ?    21.466   5.6530      ?      ? 
1 1 1  -33   19    1 o   50.667   1.8534   26.264   1.3279   25.882   2.6573   26.647   2.6542   50.289   2.6420   51.045   2.5999 -0.7562180 3.706705 
1 1 1  -33   19    2 o   35.022   2.5391   12.778   1.1937   12.859   2.9215   12.721   2.0183   34.855   4.1908   35.188   2.8679 -0.3327484 5.078162 
1 1 1  -33   19    3 o   48.155   2.0735   23.799   1.4052   24.770   3.0136   22.951   2.6327   49.007   3.0747   47.303   2.7828 1.703125 4.147016 
1 1 1  -33   19    4 o   40.194   2.4339   16.697   1.3409   17.467   3.1672   16.131   2.3255   40.787   3.8827   39.601   2.9361 1.185406 4.867868 
1 1 1  -33   19    5 o   45.892   2.2081   22.314   1.3736   15.621   2.7924   28.794   2.7034   38.694   3.6084   53.090   2.5460 -14.39637 4.416204 
1 1 1  -33   19    6 o   45.942   2.3228   22.088   1.4845   17.867   2.9921   26.244   2.9460   41.371   3.6162   50.513   2.9161 -9.142269 4.645508 
1 1 1  -33   19    7 o   25.032   4.0391   6.5206   1.1537   8.8566   4.0151   5.5787   1.6189   26.920   7.2817   23.144   3.4976 3.776064 8.078154 
1 1 1  -33   19    8 o   57.282   2.2612   35.219   1.4810   30.373   4.4329   37.650   2.2241   53.552   4.1388   61.011   1.8227 -7.459122 4.522429 
1 1 1  -33   19    9 o   24.451   3.9894   7.2871   0.9436   5.0473   4.2056   7.9350   1.2165   20.966   7.6759   27.937   2.1773 -6.970850 7.978742 
1 1 1  -33   19   10 o   33.074   3.7489   12.203   1.3034   12.036   4.2977   12.276   1.8708   31.566   6.9929   34.581   2.7050 -3.015453 7.497818 
1 1 1  -33   19   11 o   25.748   3.6096   6.8711   1.1373   10.181   3.4161   5.2193   1.7050   29.608   5.9782   21.888   4.0470 7.719822 7.219180 
1 1 1  -33   19   12 o   40.385   3.0658   17.354   1.2883   17.815   4.5496   17.172   1.7971   39.717   5.7276   41.054   2.1887 -1.337055 6.131556 
1 1 1  -33   19   13 o   23.581   3.3773   6.4015   1.0452   5.0350   2.5344   7.3605   1.7787   20.645   5.8631   26.518   3.3537 -5.873543 6.754534 
1 1 1  -33   19   14 o   24.689   2.4603   6.3308   0.8322   7.0195   1.9999   5.8399   1.4254   25.668   3.8956   23.709   3.0061 1.959782 4.920585 
1 1 1  -33   19   15 o   50.117   1.8165   25.860   1.2870   26.920   2.6051   24.825   2.5436   51.144   2.5468   49.089   2.5908 2.054756 3.632945 
1 1 1  -33   19   16 o   19.922   3.9192   4.6853   1.1298   4.8722   2.5866   4.5404   2.0060   20.077   5.9913   19.767   5.0541 0.3103371 7.838375 
1 1 1  -33   19   17 o   28.652   2.6905   8.8370   1.0744   10.463   2.1504   7.2131   2.1473   31.487   3.4148   25.818   4.1586 5.669025 5.380968 
1 1 1  -33   19   18 o   30.730   2.8813   10.251   1.2267   9.7997   2.7126   10.623   2.2395   29.827   4.5472   31.634   3.5397 -1.807520 5.762505 
1 1 1  -33   19   19 o   23.767   3.0192   6.2992   0.9880   6.5618   1.9108   6.0180   2.0459   24.616   3.8812   22.917   4.6259 1.698839 6.038404 
1 1 1  -33   19   20 f   15.300   3.8374   2.6141   1.0491   3.2901   2.1811   1.9876   2.0214   16.627   5.5678   13.973   5.2823 2.653625 7.674831 
1 1 1  -33   19   21 o   19.944   2.9271   4.3722   0.8308   7.5540   1.9569   2.0244   1.4438   26.386   3.7082   13.502   4.5300 12.88363 5.854217 
1 1 1  -33   19   22 o   51.989   1.9265   27.746   1.3532   32.628   3.4191   24.548   2.2395   55.317   3.0905   48.660   2.3011 6.656696 3.853093 
1 1 1  -33   19   23 o   9.5620   2.9754   0.0410   0.7304   0.2058   1.8708  -0.0645   1.1981   10.675   4.6564   8.4493   3.7056 2.225437 5.950890 
1 1 1  -33   19   24 o   31.012   2.8917   10.811   1.2561   10.749   2.7064   10.866   2.3439   30.644   4.4159   31.380   3.7348 -0.7355289 5.783482 
1 1 1  -33   19   25 o   15.004   3.6991   2.5470   1.0630   3.9475   1.9538   0.8755   2.3316   17.720   5.1857   12.288   5.2764 5.431725 7.398129 
1 1 1  -33   19   26 o   21.092   4.0374   5.8810   1.2333   5.6924   2.7003   6.0395   2.2702   20.348   6.1315   21.836   5.2543 -1.487465 8.074848 
1 1 1  -33   20    1 o   28.957   2.5352   8.7988   1.0301   8.0824   2.1381   9.4648   1.9876   27.716   3.8571   30.197   3.2910 -2.480923 5.070301 
1 1 1  -33   20    2 f   46.770   2.0847   22.473   1.3712   23.578   2.9583   21.519   2.5559   47.767   3.0966   45.773   2.7919 1.994274 4.169384 
1 1 1  -33   20    3 o   18.626   3.7647   3.8912   1.0640   5.0473   2.2026   2.8109   2.0582   21.094   5.2383   16.158   5.4087 4.935675 7.529491 
1 1 1  -33   20    4 o   16.069   3.9838   2.2037   1.2832  -0.4116   2.8447   4.3530   2.3378   12.627   5.6072   19.511   5.6604 -6.884789 7.967539 
1 1 1  -33   20    5 o   44.121   2.0446   20.069   1.2699   19.249   2.6419   20.828   2.4453   43.177   3.0594   45.065   2.7131 -1.887913 4.089112 
1 1 1  -33   20    6 o   32.063   2.8679   10.996   1.2689   9.5908   2.7371   12.211   2.3654   29.890   4.5787   34.236   3.4546 -4.345617 5.735775 
1 1 1  -33   20    7 o   49.965   2.7607   25.257   1.3317   28.619   5.3268   24.137   1.7756   51.086   5.2136   48.843   1.8177 2.243214 5.521330 
1 1 1  -33   20    8 f   34.861   2.6695   13.177   1.0912   11.505   3.1549   14.061   1.6681   32.563   4.8444   37.160   2.2445 -4.597015 5.339072 
1 1 1  -33   20    9 o   40.837   2.8111   17.216   1.2283   18.742   4.2947   16.604   1.7203   41.265   5.2037   40.409   2.1286 0.8560715 5.622231 
1 1 1  -33   20   10 o   13.755   4.0991   1.0161   1.1537   1.0353   3.7724   1.0076   1.6620   15.622   6.7098   11.888   4.7106 3.734046 8.198246 
1 1 1  -33   20   11 o   14.993   4.2676   1.6525   1.4096   2.5958   2.8723   0.7434   2.7679   16.340   6.2616   13.645   5.8001 2.695757 8.535168 
1 1 1  -33   20   12 o   59.008   2.4340   36.588   1.5129   36.333   5.2470   36.692   2.1258   57.834   4.5362   60.182   1.7662 -2.347511 4.867915 
1 1 1  -33   20   13 o   33.425   2.2770   11.541   1.0519   12.801   2.4668   10.605   1.8340   34.848   3.5394   32.002   2.8654 2.845825 4.553935 
1 1 1  -33   20   14 o   30.609   2.6376   9.8889   1.1348   11.385   2.4760   8.6231   2.0951   32.704   3.7855   28.513   3.6740 4.191689 5.275199 
1 1 1  -33   20   15 o   48.504   1.7389   24.211   1.1910   24.020   2.4515   24.392   2.3163   48.273   2.5392   48.735   2.3764 -0.4624710 3.477732 
1 1 1  -33   20   16 o   12.567   3.4873   0.8882   0.9881  -0.7066   2.0122   2.4269   1.9415   10.148   4.6010   14.986   5.2417 -4.838009 6.974563 
1 1 1  -33   20   17 o   15.426   3.6026   2.6593   0.9129   2.8078   1.8586   2.5160   1.7940   15.772   5.1396   15.080   5.0496 0.6918907 7.205149 
1 1 1  -33   20   18 o   16.150   3.6956   2.7441   1.0254   4.9889   2.3255   0.9738   1.8340   20.332   5.5606   11.969   4.8694 8.362447 7.391283 
1 1 1  -33   20   19 o   48.423   1.8633   24.416   1.2605   24.143   2.7525   24.647   2.3255   48.000   2.8672   48.846   2.3804 -0.8460159 3.726542 
1 1 1  -33   20   20 o   49.610   1.9901   25.874   1.3722   24.942   3.0228   26.650   2.5129   48.534   3.1142   50.687   2.4788 -2.153122 3.980296 
1 1 1  -33   20   21 o   7.2282   2.4633  -2.6733   0.7787  -0.7404   1.5667  -4.5834   1.5483   8.6936   3.9780   5.7628   2.9063 2.930810 4.926591 
1 1 1  -33   20   22 o   47.512   1.9839   23.618   1.3194   27.138   2.9645   20.794   2.3777   50.553   2.9320   44.471   2.6733 6.082176 3.967804 
1 1 1  -33   20   23 o   50.416   2.0026   26.917   1.4156   25.365   2.9829   28.318   2.6941   48.812   3.0555   52.021   2.5895 -3.209103 4.005193 
1 1 1  -33   20   24 o   9.8021   3.1144  -0.3353   0.7470   1.5022   2.2886  -1.2257   1.1090   13.112   5.4043   6.4924   3.0971 6.619481 6.228854 
1 1 1  -33   20   25 o   21.576   3.2473   5.5613   0.9926   3.5082   1.8739   7.8735   2.1105   16.736   5.1210   26.416   3.9946 -9.680765 6.494694 
1 1 1  -33   20   26 o   23.257   5.4242   0.0000   0.0000  ?   ?    6.9949   2.4791  ?   ?    23.257   5.4242      ?      ? 
1 1 1  -33   21    1 o   28.541   2.8852   8.6658   1.1594   8.1992   2.3900   9.1054   2.2518   27.695   4.3149   29.387   3.8313 -1.691710 5.770325 
1 1 1  -33   21    2 o   16.293   4.1472   2.6859   1.1958   3.6065   2.8078   2.0029   2.0828   18.066   6.3050   14.520   5.3891 3.545748 8.294326 
1 1 1  -33   21    3 o   25.839   3.6525   7.5404   1.2829   7.8520   2.4392   7.1946   2.7064   26.629   4.7509   25.050   5.5491 1.578463 7.305078 
1 1 1  -33   21    4 o   23.728   3.4408   6.8147   1.0958   3.3976   2.6511   9.2221   1.8678   17.616   6.1286   29.839   3.1297 -12.22320 6.881511 
1 1 1  -33   21    5 o   22.781   3.5090   5.8363   1.0987   6.1348   2.2364   5.5480   2.1596   23.377   4.9365   22.186   4.9885 1.190689 7.018089 
1 1 1  -33   21    6 f   41.917   3.1652   18.876   1.6184   18.767   4.6080   18.936   2.4945   40.986   5.6214   42.848   2.9109 -1.861065 6.330310 
1 1 1  -33   21    7 o   14.023   3.9048   1.4465   1.0208   0.3779   3.5021   1.8862   1.4408   14.578   6.3648   13.468   4.5252 1.110546 7.809533 
1 1 1  -33   21    8 o   49.511   2.2902   24.633   1.3608   28.367   4.1902   22.837   2.0152   51.646   4.0567   47.377   2.1268 4.268990 4.580412 
1 1 1  -33   21    9 o   30.967   3.5410   9.8505   1.1578   12.961   4.1441   8.6446   1.6067   32.972   6.5161   28.962   2.7738 4.010719 7.081933 
1 1 1  -33   21   10 o   14.458   4.3453   1.0857   1.4114   1.2288   3.9997   1.0076   2.1811   16.021   6.8959   12.896   5.2889 3.125140 8.690563 
1 1 1  -33   21   11 o   16.695   4.0225   2.7453   1.1389   0.2703   4.0858   3.7018   1.5790   15.216   6.7433   18.174   4.3876 -2.957594 8.045048 
1 1 1  -33   21   12 o   26.097   3.8087   8.1596   1.1573   6.5526   3.5236   8.9457   1.7234   22.831   7.0295   29.364   2.9346 -6.532394 7.617430 
1 1 1  -33   21   13 o   15.935   3.4779   2.8068   0.9144   1.6036   1.9139   3.9076   1.7510   13.359   5.1135   18.511   4.7154 -5.152415 6.955802 
1 1 1  -33   21   14 o   45.322   1.8423   21.342   1.1439   20.186   2.6143   22.241   2.0337   44.010   2.9701   46.633   2.1805 -2.623425 3.684564 
1 1 1  -33   21   15 o   19.657   3.1524   4.3673   0.8554   4.4483   1.7695   4.2916   1.6558   19.792   4.5609   19.522   4.3531 0.2693825 6.304819 
1 1 1  -33   21   16 o   30.054   2.6202   9.6061   1.0995   9.8519   2.4330   9.4034   2.0060   30.238   4.0231   29.869   3.3580 0.3687992 5.240349 
1 1 1  -33   21   17 o   29.881   2.2803   9.3990   0.9620   8.7337   1.8432   10.125   2.0122   28.788   3.2013   30.973   3.2482 -2.185444 4.560651 
1 1 1  -33   21   18 o   35.264   2.1867   13.020   1.0679   13.999   2.4668   12.273   1.8831   36.230   3.4044   34.298   2.7452 1.931347 4.373356 
1 1 1  -33   21   19 o   18.620   3.3502   3.9808   0.9910   6.8905   2.1074   1.3978   1.8708   24.563   4.4538   12.678   5.0060 11.88435 6.700452 
1 1 1  -33   21   20 o   37.726   2.3922   14.810   1.2211   18.272   3.1058   12.568   2.0122   40.918   3.7951   34.534   2.9133 6.384686 4.784394 
1 1 1  -33   21   21 o   47.809   1.9549   24.046   1.3168   27.365   2.7740   21.046   2.5068   50.981   2.7206   44.636   2.8080 6.345078 3.909812 
1 1 1  -33   21   22 o   45.772   2.2968   22.608   1.4676   18.819   2.9460   26.370   2.9245   41.636   3.5378   49.908   2.9299 -8.271946 4.593531 
1 1 1  -33   21   23 o   19.066   3.6828   4.5066   1.0067   4.2086   1.7879   4.8906   2.3040   18.629   4.7763   19.502   5.6070 -0.8730545 7.365567 
1 1 1  -33   21   24 o   22.204   3.9250   6.3575   1.2248   5.9197   2.7494   6.7092   2.2088   20.885   6.1644   23.524   4.8602 -2.639736 7.849905 
1 1 1  -33   21   25 o   29.918   3.4269   10.696   1.3900   11.554   3.1642   10.024   2.4791   30.281   5.4207   29.555   4.1941 0.7263680 6.853802 
1 1 1  -33   22    1 o   27.280   3.0936   8.4174   1.0953   4.6356   2.1381   12.389   2.2456   20.081   5.2608   34.479   3.2565 -14.39795 6.187205 
1 1 1  -33   22    2 f   13.751   3.9143   1.3133   1.1279   2.1903   2.7341   0.6973   1.9200   15.594   6.0791   11.908   4.9326 3.686256 7.828552 
1 1 1  -33   22    3 o   30.808   2.5795   9.9600   1.1213   10.789   2.3654   9.2129   2.1320   32.004   3.6956   29.612   3.5998 2.391207 5.159055 
1 1 1  -33   22    4 o   17.698   4.2224   3.4844   1.2397   3.2440   2.9798   3.6557   2.1228   17.492   6.4552   17.904   5.4448 -0.4118252 8.444832 
1 1 1  -33   22    5 o   57.670   2.0008   34.373   1.6244   32.849   3.3731   35.789   3.1334   56.330   2.9940   59.011   2.6549 -2.681782 4.001621 
1 1 1  -33   22    6 o   23.980   3.4508   6.1944   1.0011   7.1485   2.9891   5.7139   1.5053   24.533   6.1082   23.427   3.2127 1.106112 6.901505 
1 1 1  -33   22    7 o   32.780   3.6883   11.938   1.2045   12.230   4.2731   11.824   1.6773   31.591   6.9512   33.969   2.4689 -2.378143 7.376659 
1 1 1  -33   22    8 o   27.879   3.7287   8.8299   1.1167   8.6108   3.7110   8.9242   1.5974   26.330   6.9459   29.427   2.7142 -3.096958 7.457378 
1 1 1  -33   22    9 o   18.508   3.9420   3.6946   0.9974   5.3576   2.9921   2.8631   1.4961   21.027   6.4785   15.990   4.4931 5.037297 7.884050 
1 1 1  -33   22   10 o   47.879   2.8963   24.865   1.4565   23.697   4.9643   25.350   2.0613   45.866   5.4118   49.891   2.0658 -4.024998 5.792632 
1 1 1  -33   22   11 o   25.921   4.0398   7.8780   1.1461   7.4865   4.0366   8.0333   1.6005   24.002   7.5510   27.839   2.8746 -3.836628 8.079656 
1 1 1  -33   22   12 o   20.465   4.1007   4.9050   1.2418   2.5436   4.2885   5.8675   1.7480   17.448   7.3083   23.483   3.7217 -6.035482 8.201392 
1 1 1  -33   22   13 o   22.209   2.8589   5.3945   0.8777   5.1487   1.7787   5.6340   1.7326   21.456   4.2966   22.963   3.7727 -1.506496 5.717839 
1 1 1  -33   22   14 o   44.864   1.9585   20.476   1.1932   23.363   2.9583   18.524   1.9999   47.245   3.1309   42.483   2.3537 4.761723 3.916940 
1 1 1  -33   22   15 o   47.526   1.9595   23.327   1.2909   24.235   2.9460   22.619   2.2979   48.162   3.0585   46.890   2.4503 1.271782 3.918933 
1 1 1  -33   22   16 o   37.172   2.2775   14.349   1.1622   16.226   2.7924   13.010   1.9907   38.999   3.5802   35.345   2.8160 3.653374 4.554948 
1 1 1  -33   22   17 o   16.545   3.6500   3.2016   0.9381   3.5942   2.0675   2.8754   1.7172   17.344   5.3936   15.747   4.9193 1.596855 7.300047 
1 1 1  -33   22   18 o   31.927   2.7856   11.124   1.1742   11.139   2.9430   11.114   1.9538   31.380   4.6892   32.473   3.0083 -1.092863 5.571202 
1 1 1  -33   22   19 o   27.678   2.8663   8.4090   1.1173   9.5508   2.3900   7.4066   2.0982   29.431   4.0604   25.925   4.0466 3.505228 5.732500 
1 1 1  -33   22   20 o   41.827   2.1965   19.170   1.2344   14.626   2.6757   23.061   2.2917   36.587   3.6566   47.066   2.4346 -10.47884 4.392931 
1 1 1  -33   22   21 o   28.542   2.3853   8.8580   0.9197   8.3435   2.1565   9.2406   1.6036   27.437   3.9300   29.647   2.7044 -2.210175 4.770610 
1 1 1  -33   22   22 o   22.051   3.5029   5.8435   1.0081   5.5818   2.6972   5.9996   1.6097   20.572   6.1138   23.529   3.4208 -2.956038 7.005716 
1 1 1  -33   22   23 o   51.679   1.9604   28.328   1.4323   29.215   2.8754   27.448   2.8539   52.521   2.7374   50.836   2.8070 1.685532 3.920736 
1 1 1  -33   22   24 o   13.309   3.7986   1.6517   1.1202   0.9585   2.5620   2.1903   1.9907   12.702   5.4937   13.916   5.2475 -1.213836 7.597167 
1 1 1  -33   22   25 o   7.4309   3.6342   0.0000   0.0000  ?   ?   -2.7771   1.8033  ?   ?    7.4309   3.6342      ?      ? 
1 1 1  -33   23    1 o   13.178   3.7259   1.2898   1.0521   1.1366   2.1197   1.4408   2.0890   12.954   5.2479   13.403   5.2905 -0.4494734 7.451859 
1 1 1  -33   23    2 o   25.022   3.3472   6.7196   1.1358   9.9041   2.7679   4.5035   1.9261   30.162   4.5884   19.883   4.8746 10.27884 6.694403 
1 1 1  -33   23    3 o   65.921   1.8101   44.143   1.6683   51.299   3.7755   38.477   2.9891   70.572   2.6749   61.270   2.4393 9.302498 3.620100 
1 1 1  -33   23    4 o   63.298   2.0073   41.221   1.7580   43.137   4.0458   39.749   3.1089   64.358   3.1432   62.237   2.4976 2.121132 4.014674 
1 1 1  -33   23    5 o   18.848   4.7425   3.8973   1.4438   4.1902   4.5281   3.7601   2.1197   19.633   7.7766   18.064   5.4304 1.569029 9.484988 
1 1 1  -33   23    6 o   36.668   2.6901   14.175   1.1358   14.503   3.5451   14.021   1.6712   36.289   4.8845   37.046   2.2555 -0.7570381 5.380124 
1 1 1  -33   23    7 o   31.764   3.8547   10.850   1.1407   12.942   4.5926   10.159   1.5176   32.044   7.3230   31.484   2.4101 0.5603733 7.709390 
1 1 1  -33   23    8 o   12.473   3.6417   0.2977   1.0595  -3.1949   3.6495   1.7265   1.4930   11.891   5.6520   13.055   4.5936 -1.164079 7.283310 
1 1 1  -33   23    9 o   28.429   3.3460   8.3990   1.0628   10.838   3.5297   7.3482   1.5206   30.226   6.0525   26.632   2.8549 3.593700 6.692027 
1 1 1  -33   23   10 o   13.854   4.1900   0.7859   1.4625   1.1704   2.8201   0.3717   3.0382   14.135   5.9238   13.573   5.9272 0.5611629 8.379933 
1 1 1  -33   23   11 o   23.549   4.3207   6.1259   1.0907   7.8274   4.5803   5.5941   1.4316   23.966   8.0685   23.133   3.0942 0.8331509 8.641433 
1 1 1  -33   23   12 o   32.844   4.0037   11.373   1.2948   15.710   5.0719   9.8857   1.7388   34.831   7.4955   30.857   2.8175 3.974163 8.007490 
1 1 1  -33   23   13 o   35.868   2.3113   13.255   1.1188   15.108   2.8109   12.030   1.8586   37.646   3.7333   34.089   2.7260 3.556755 4.622623 
1 1 1  -33   23   14 o   16.865   3.4793   3.2591   0.9237   2.1197   1.9907   4.2455   1.7234   14.403   5.2802   19.327   4.5322 -4.924529 6.958554 
1 1 1  -33   23   15 o   46.915   1.9621   22.619   1.2693   25.184   3.0013   20.739   2.1995   48.992   3.0631   44.838   2.4528 4.154419 3.924103 
1 1 1  -33   23   16 o   37.041   2.0299   14.406   1.0580   13.170   2.1535   15.600   2.0797   35.371   3.0441   38.711   2.6862 -3.339905 4.059866 
1 1 1  -33   23   17 o   42.992   2.2085   19.232   1.3106   22.352   3.1181   16.970   2.2610   45.723   3.4097   40.261   2.8079 5.462181 4.417073 
1 1 1  -33   23   18 o   25.920   2.6749   7.2960   0.9735   7.5571   2.1074   7.0717   1.8094   26.214   4.0195   25.625   3.5305 0.5889359 5.349864 
1 1 1  -33   23   19 o   19.702   3.8338   4.7676   1.0741   5.1425   2.6173   4.5066   1.8217   19.928   6.0431   19.476   4.7194 0.4511204 7.667559 
1 1 1  -33   23   20 o   20.087   3.3732   4.6491   1.0500   8.2422   2.3931   1.8401   1.8708   26.863   4.4542   13.310   5.0670 13.55358 6.746443 
1 1 1  -33   23   21 o   43.042   2.1091   19.581   1.2668   20.598   2.8324   18.758   2.2917   43.834   3.2308   42.251   2.7120 1.582420 4.218204 
1 1 1  -33   23   22 o   32.868   2.6350   11.798   1.2023   13.781   2.8047   10.310   2.1043   34.999   4.0068   30.737   3.4231 4.262468 5.269957 
1 1 1  -33   23   23 o   31.679   2.5933   11.125   1.1584   10.601   2.3654   11.628   2.2702   30.799   3.8401   32.558   3.4864 -1.758375 5.186655 
1 1 1  -33   23   24 o   14.283   5.3924   0.0000   0.0000  ?   ?    2.4023   2.1043  ?   ?    14.283   5.3924      ?      ? 
1 1 1  -33   24    1 o   45.370   2.1080   21.498   1.3326   20.192   2.8815   22.622   2.4791   43.899   3.2820   46.841   2.6463 -2.941654 4.215985 
1 1 1  -33   24    2 o   55.608   2.0440   31.832   1.5898   34.855   3.5604   29.393   2.8723   57.845   3.0776   53.372   2.6909 4.473282 4.088067 
1 1 1  -33   24    3 o   35.907   2.4982   13.518   1.2453   14.365   2.8447   12.859   2.2149   36.712   3.8743   35.102   3.1549 1.609722 4.996401 
1 1 1  -33   24    4 o   32.185   2.6466   10.959   1.1994   12.592   2.5467   9.5048   2.2671   34.469   3.6942   29.902   3.7909 4.567009 5.293217 
1 1 1  -33   24    5 f   44.504   2.9659   20.500   1.2932   23.178   5.0473   19.578   1.7388   45.138   5.5909   43.869   1.9817 1.268974 5.931760 
1 1 1  -33   24    6 o   12.737   4.1317  -0.7739   1.3636   1.4868   4.2301  -1.8493   2.0122   16.424   7.0809   9.0488   4.2598 7.375632 8.263432 
1 1 1  -33   24    7 o   11.957   3.8555  -1.0578   1.4268  -0.0154   3.1457  -1.9231   2.6112   13.378   5.9243   10.536   4.9359 2.842506 7.711076 
1 1 1  -33   24    8 o   15.816   3.8409   2.5847   1.0226   1.3701   3.1887   3.1580   1.5053   14.909   6.2761   16.722   4.4295 -1.813136 7.681756 
1 1 1  -33   24    9 o   14.139   4.0689   1.1059   1.1629  -2.0091   4.6725   2.1381   1.5483   14.227   6.6496   14.050   4.6910 0.1769667 8.137742 
1 1 1  -33   24   10 o   43.425   3.1576   21.084   1.3545   19.415   4.8660   21.728   1.8770   40.694   5.9788   46.156   2.0333 -5.461807 6.315145 
1 1 1  -33   24   11 o   19.697   3.9564   4.6240   1.1505   3.6219   3.0874   5.2193   1.8340   17.840   6.5723   21.555   4.4065 -3.715008 7.912799 
1 1 1  -33   24   12 o   24.455   3.6171   6.1313   1.0285   9.4065   3.4499   4.7401   1.4653   27.729   6.3536   21.180   3.4592 6.548855 7.234272 
1 1 1  -33   24   13 f   21.239   3.2543   5.0978   0.9438   5.8399   2.0644   4.4728   1.7388   22.626   4.7169   19.852   4.4847 2.773533 6.508532 
1 1 1  -33   24   14 o   44.552   1.7170   20.494   1.0784   19.977   2.2364   20.976   2.0828   43.943   2.5447   45.162   2.3059 -1.219875 3.434060 
1 1 1  -33   24   15 o   14.267   3.5787   2.1316   0.9411   1.2319   2.1443   2.8355   1.6773   12.886   5.2576   15.648   4.8565 -2.762430 7.157312 
1 1 1  -33   24   16 o   14.608   3.4465   2.3828   0.8597   1.6712   1.8063   3.0290   1.6404   13.107   4.9821   16.109   4.7637 -3.002254 6.893028 
1 1 1  -33   24   17 o   54.976   1.9269   31.168   1.4703   35.859   3.4283   27.645   2.5743   58.353   2.9376   51.599   2.4945 6.753494 3.853852 
1 1 1  -33   24   18 o   30.896   2.4492   10.275   1.0593   12.604   2.2641   8.2268   1.9907   34.281   3.3022   27.510   3.6181 6.771479 4.898451 
1 1 1  -33   24   19 o   12.425   3.6532   1.1325   1.0236   1.5114   2.4637   0.8632   1.7510   13.470   5.5841   11.379   4.7119 2.090610 7.306470 
1 1 1  -33   24   20 o   13.244   3.6754   1.6722   1.0077   1.9876   2.0705   1.3732   1.9630   13.841   5.3127   12.646   5.0803 1.195197 7.350794 
1 1 1  -33   24   21 o   32.495   2.9658   12.011   1.2997   11.572   3.0628   12.334   2.2579   31.281   4.8956   33.709   3.3492 -2.427622 5.931567 
1 1 1  -33   24   22 o   26.286   3.3573   8.1678   1.2099   8.8289   2.6665   7.6186   2.2149   26.790   5.1607   25.781   4.2957 1.009823 6.714619 
1 1 1  -33   24   23 o   44.158   2.6088   0.0000   0.0000  ?   ?    20.598   2.3040  ?   ?    44.158   2.6088      ?      ? 
1 1 1  -33   25    1 f   41.681   2.4979   18.365   1.4687   17.258   2.7863   19.599   3.1058   40.412   3.4474   42.950   3.6156 -2.538311 4.995702 
1 1 1  -33   25    2 o   20.600   3.7751   5.0190   1.1013   4.4267   2.6051   5.4528   1.9077   19.193   6.0702   22.007   4.4898 -2.814636 7.550206 
1 1 1  -33   25    3 o   64.986   1.9874   43.356   1.8037   49.134   4.0919   38.802   3.2256   68.673   2.9793   61.299   2.6310 7.373737 3.974719 
1 1 1  -33   25    4 o   42.629   2.8189   18.703   1.4817   22.638   4.4267   16.724   2.2272   45.085   4.9093   40.173   2.7720 4.911953 5.637820 
1 1 1  -33   25    5 o   11.914   3.7416  -0.7870   1.3108  -3.8431   3.5819   0.9769   2.0675   11.304   5.4337   12.524   5.1450 -1.220236 7.483104 
1 1 1  -33   25    6 o   12.869   3.6657   0.2495   1.0913  -5.0749   4.2240   2.1043   1.4715   11.826   5.7302   13.911   4.5732 -2.084757 7.331383 
1 1 1  -33   25    7 o   15.633   3.7607   2.5193   0.8996   4.0427   2.6081   1.7172   1.3732   18.429   6.0884   12.838   4.4161 5.590899 7.521348 
1 1 1  -33   25    8 f   11.486   3.3690   0.3637   0.9050  -1.6865   2.7771   1.3548   1.3425   11.068   5.1550   11.903   4.3389 -0.8347158 6.737912 
1 1 1  -33   25    9 o   13.809   4.4165  -0.3469   1.7809  -0.2396   4.2609  -0.4239   3.0597   14.858   6.7178   12.761   5.7352 2.097071 8.833027 
1 1 1  -33   25   10 o   16.820   4.0071   2.8852   1.0698   0.7250   4.2332   3.6157   1.4316   15.632   6.9038   18.008   4.0701 -2.376079 8.014240 
1 1 1  -33   25   11 o   32.652   3.6458   11.682   1.3077   13.428   4.2486   10.906   1.8893   32.940   6.6819   32.364   2.9188 0.5758629 7.291553 
1 1 1  -33   25   12 o   31.152   4.0090   11.551   1.1935   10.924   4.4483   11.781   1.6312   28.480   7.6468   33.823   2.4114 -5.343176 8.017977 
1 1 1  -33   25   13 o   10.487   3.0820   0.4614   0.7347   1.2442   1.7510  -0.1044   1.2657   12.278   4.8447   8.6953   3.8111 3.583200 6.164002 
1 1 1  -33   25   14 o   12.161   3.3861   1.0911   0.8896   0.1260   2.0797   1.8125   1.5544   11.187   4.8944   13.135   4.6805 -1.947659 6.772166 
1 1 1  -33   25   15 o   17.439   3.1965   3.2524   0.9090   6.5679   2.0828   0.6851   1.6128   23.938   4.5156   10.940   4.5255 12.99782 6.393065 
1 1 1  -33   25   16 o   24.615   3.0479   7.0178   0.9999   9.4648   1.9937   4.5558   2.0060   29.751   3.3507   19.479   5.0923 10.27261 6.095813 
1 1 1  -33   25   17 o   19.069   3.9220   4.3733   1.0896   6.1686   2.6911   3.1519   1.8309   21.932   5.9743   16.205   5.0830 5.727770 7.844018 
1 1 1  -33   25   18 o   39.257   2.0188   16.339   1.1145   14.070   2.1780   18.718   2.2825   36.350   2.9959   42.163   2.7068 -5.812820 4.037585 
1 1 1  -33   25   19 o   32.396   2.4197   11.266   1.0986   12.285   2.4330   10.426   2.0029   33.579   3.6228   31.213   3.2086 2.366383 4.839402 
1 1 1  -33   25   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   25   21 f   17.106   3.9736   3.6697   1.0887   4.9643   2.5805   2.7249   1.8831   19.220   6.0355   14.992   5.1700 4.228086 7.947142 
1 1 1  -33   25   22 o   10.135   3.2168  -0.2659   0.9669  -0.8448   1.9231   0.3195   1.9446   9.4280   4.3519   10.843   4.7383 -1.414708 6.433531 
1 1 1  -33   25   23 o   13.237   5.2591   0.0000   0.0000  ?   ?    1.8586   2.0767  ?   ?    13.237   5.2591      ?      ? 
1 1 1  -33   26    1 o   21.700   3.9903   5.6002   1.1977   5.3453   3.0720   5.7631   1.9630   20.760   6.5945   22.641   4.4949 -1.880362 7.980679 
1 1 1  -33   26    2 o   57.395   1.9368   33.995   1.5621   36.090   3.3946   32.210   2.8938   58.922   2.8806   55.868   2.5899 3.053383 3.873630 
1 1 1  -33   26    3 o   28.742   3.1267   8.8833   1.2405   10.359   2.9491   7.8121   2.1412   30.530   4.8299   26.954   3.9720 3.576471 6.253332 
1 1 1  -33   26    4 o   24.954   4.1501   7.1333   1.0601   7.7967   4.3284   6.9181   1.4039   24.056   7.8435   25.851   2.7153 -1.795174 8.300176 
1 1 1  -33   26    5 o   19.384   3.8400   3.9536   0.9262   6.3467   3.0996   2.9338   1.3210   22.573   6.5079   16.194   4.0780 6.378899 7.680016 
1 1 1  -33   26    6 o   13.890   4.0000   1.3417   1.0114   0.3348   4.0735   1.6742   1.3455   15.074   6.7001   12.707   4.3713 2.367311 7.999984 
1 1 1  -33   26    7 o   18.862   3.9857   3.9129   1.1462   0.8786   4.5435   4.9367   1.5329   16.139   7.1368   21.585   3.5510 -5.445686 7.971426 
1 1 1  -33   26    8 o   22.311   3.8452   5.0408   1.0105   9.2836   3.4898   3.3116   1.4223   27.442   6.4586   17.180   4.1746 10.26171 7.690318 
1 1 1  -33   26    9 o   26.706   3.5459   8.2472   1.0560   7.6462   3.2932   8.5309   1.5544   24.713   6.5543   28.699   2.7081 -3.986692 7.091753 
1 1 1  -33   26   10 o   13.131   4.1126   0.7027   1.0344   1.1551   4.4390   0.5652   1.3486   16.097   7.0944   10.166   4.1623 5.930805 8.225279 
1 1 1  -33   26   11 o   51.992   2.6029   28.284   1.4371   30.729   5.0473   27.310   2.0091   52.247   4.8302   51.736   1.9417 0.5112305 5.205830 
1 1 1  -33   26   12 o   13.819   4.2464   1.0597   1.1179   2.9860   4.3192   0.3871   1.5084   17.431   7.3194   10.206   4.3074 7.224792 8.492771 
1 1 1  -33   26   13 o   19.174   3.3426   4.0618   0.9267   7.2192   2.2948   1.9231   1.5544   24.974   4.7651   13.373   4.6889 11.60111 6.685266 
1 1 1  -33   26   14 o   20.430   3.4986   4.8123   0.9479   5.6863   2.4760   4.2701   1.5360   21.445   5.6813   19.416   4.0845 2.028942 6.997145 
1 1 1  -33   26   15 o   34.257   2.1345   12.311   1.0157   13.283   2.3255   11.557   1.8033   35.271   3.2966   33.242   2.7123 2.029572 4.268979 
1 1 1  -33   26   16 o   17.795   3.6924   3.8986   1.0587   2.3224   2.6020   4.9797   1.7848   14.910   5.8985   20.680   4.4432 -5.769136 7.384751 
1 1 1  -33   26   17 o   20.963   3.0104   5.0956   0.8622   5.2255   1.6957   4.9613   1.7541   21.335   4.1212   20.591   4.3893 0.7435150 6.020834 
1 1 1  -33   26   18 o   23.478   3.3969   6.4557   1.0817   6.5464   2.5037   6.3867   1.9046   22.940   5.5165   24.015   3.9655 -1.075075 6.793856 
1 1 1  -33   26   19 o   16.451   3.7743   3.2612   1.1013   1.5606   2.6051   4.5066   1.9077   13.677   5.7104   19.224   4.9367 -5.546261 7.548539 
1 1 1  -33   26   20 o   27.554   2.8474   8.6850   1.0582   7.7660   2.2671   9.4894   1.9845   25.590   4.5968   29.518   3.3616 -3.927650 5.694805 
1 1 1  -33   26   21 o   16.126   4.1830   3.1648   1.1841   4.7524   3.0659   2.1658   1.9292   18.411   6.5720   13.840   5.1767 4.571452 8.365958 
1 1 1  -33   26   22 o   15.161   5.1777   0.0000   0.0000  ?   ?    2.8723   1.8862  ?   ?    15.161   5.1777      ?      ? 
1 1 1  -33   27    1 o   44.398   2.4934   21.255   1.4658   19.056   3.5236   22.822   2.5098   41.849   4.2098   46.946   2.6731 -5.097015 4.986802 
1 1 1  -33   27    2 o   19.483   3.9201   4.4660   1.1467   5.8276   2.4607   3.2778   2.1473   22.119   5.5633   16.847   5.5245 5.272270 7.840272 
1 1 1  -33   27    3 o   25.721   4.3623   8.2901   1.4233   6.5956   4.5097   9.0716   2.0797   22.210   7.9664   29.232   3.5573 -7.022602 8.724573 
1 1 1  -33   27    4 o   23.416   4.1575   5.4964   1.6637   14.589   4.2056  -0.4547   2.7525   34.722   6.2871   12.111   5.4416 22.61099 8.314983 
1 1 1  -33   27    5 o   30.907   3.3615   10.665   1.0203   10.718   3.6495   10.644   1.4162   29.567   6.3543   32.247   2.1958 -2.680365 6.723011 
1 1 1  -33   27    6 f   14.947   4.6189   0.5725   1.8155   2.8754   4.2486  -1.1459   3.1703   17.596   7.3161   12.297   5.6403 5.298618 9.237830 
1 1 1  -33   27    7 o   14.292   4.5323  -0.0402   1.8762  -1.2257   4.5773   0.7834   3.1795   14.482   6.6959   14.102   6.1100 0.3797121 9.064604 
1 1 1  -33   27    8 o   16.018   4.2792   2.3874   0.9483   4.6756   4.0858   1.6957   1.2349   19.442   7.4628   12.594   4.1895 6.847424 8.558338 
1 1 1  -33   27    9 o   20.965   4.0968   5.3109   1.0441   3.4652   4.7739   5.8276   1.3363   18.300   7.6902   23.630   2.8276 -5.329777 8.193542 
1 1 1  -33   27   10 o   28.400   3.5162   9.5189   1.0886   8.5094   3.3761   9.9994   1.6067   25.761   6.5389   31.039   2.5882 -5.277197 7.032491 
1 1 1  -33   27   11 o   11.834   3.8726  -1.3773   1.5460  -0.4516   3.1058  -2.2948   3.0781   12.587   5.7109   11.082   5.2320 1.505003 7.745151 
1 1 1  -33   27   12 o   49.807   1.7052   25.703   1.1877   25.218   2.5774   26.118   2.2026   49.221   2.6182   50.393   2.1855 -1.171890 3.410454 
1 1 1  -33   27   13 o   22.708   3.2157   6.4495   0.9597   3.4345   2.3378   8.5494   1.6282   16.877   5.7643   28.540   2.8525 -11.66306 6.431437 
1 1 1  -33   27   14 o   8.9698   2.7619  -0.0620   0.6668  -0.5868   1.4623   0.3779   1.2257   8.5733   3.8977   9.3663   3.9142 -0.7929678 5.523870 
1 1 1  -33   27   15 o   18.923   3.6683   4.3999   1.0039   4.1626   2.3470   4.5773   1.7541   18.118   5.7649   19.727   4.5377 -1.608810 7.336542 
1 1 1  -33   27   16 o   11.618   3.4113   0.7537   0.9532  -0.1444   1.9569   1.6067   1.8586   10.388   4.6297   12.849   5.0114 -2.460963 6.822643 
1 1 1  -33   27   17 o   12.810   3.4379   1.4411   0.8809   2.8078   1.9876   0.3533   1.5821   15.398   5.3113   10.223   4.3664 5.175032 6.875754 
1 1 1  -33   27   18 o   17.361   4.0587   3.6193   1.1001   5.7108   2.9000   2.3409   1.7725   20.496   6.3907   14.226   5.0053 6.269999 8.117474 
1 1 1  -33   27   19 o   34.613   2.2432   12.885   1.0901   15.378   2.3255   10.684   2.0521   37.833   3.0734   31.393   3.2684 6.440224 4.486453 
1 1 1  -33   27   20 o   15.392   3.8284   2.8766   1.0331   3.7048   2.2579   2.1780   1.9046   16.930   5.6649   13.854   5.1511 3.075997 7.656756 
1 1 1  -33   27   21 o   8.5983   4.0483   0.0000   0.0000  ?   ?   -1.3763   1.8186  ?   ?    8.5983   4.0483      ?      ? 
1 1 1  -33   28    1 o   11.430   3.8109  -2.3442   1.6144  -1.3640   3.0536  -3.4437   3.4253   11.775   5.4538   11.084   5.3243 0.6916494 7.621829 
1 1 1  -33   28    2 o   12.616   3.7404   0.3288   1.2307  -1.9139   2.8293   2.0552   2.1780   10.890   5.1083   14.342   5.4651 -3.451913 7.480755 
1 1 1  -33   28    3 o   22.786   3.8363   5.4910   0.9825   8.5985   3.5543   4.3039   1.3578   25.749   6.8000   19.823   3.5537 5.926487 7.672634 
1 1 1  -33   28    4 o   13.401   4.1078   0.9502   1.0715   0.5315   4.4943   1.0813   1.4070   15.487   6.9561   11.316   4.3712 4.170957 8.215534 
1 1 1  -33   28    5 o   24.804   4.2944   7.2106   1.0332   8.1285   4.7432   6.9550   1.3210   23.696   8.2019   25.912   2.5489 -2.216738 8.588860 
1 1 1  -33   28    6 o   10.911   3.5766  -1.0880   1.2182  -0.7619   3.1242  -1.2964   1.9968   12.409   5.6563   9.4125   4.3789 2.996124 7.153221 
1 1 1  -33   28    7 o   22.041   3.7262   5.5054   1.0062   6.4297   3.1826   5.0780   1.4715   22.240   6.6476   21.842   3.3685 0.3979607 7.452345 
1 1 1  -33   28    8 o   18.775   4.6334   3.6885   1.0599   6.9765   4.9091   2.7832   1.3517   21.937   8.2473   15.614   4.2256 6.322607 9.266751 
1 1 1  -33   28    9 o   25.029   4.3810   8.0309   1.1763   6.9396   5.0903   8.3589   1.5299   21.747   8.3351   28.310   2.7020 -6.562620 8.762067 
1 1 1  -33   28   10 o   17.862   4.2120   3.4940   1.0357   2.3654   5.0565   3.7847   1.3025   17.253   7.5893   18.471   3.6559 -1.217892 8.423985 
1 1 1  -33   28   11 o   17.623   4.3794   3.3802   1.0651   3.9475   4.8230   3.2195   1.3670   18.449   7.7401   16.797   4.0996 1.651354 8.758699 
1 1 1  -33   28   12 o   19.226   3.5502   4.5080   1.0722   2.2456   2.7433   5.9597   1.7603   15.050   6.0225   23.401   3.7611 -8.350427 7.100441 
1 1 1  -33   28   13 o   30.636   2.0229   9.8110   0.8676   12.101   1.9077   7.9012   1.5913   33.914   2.8126   27.358   2.9083 6.556368 4.045851 
1 1 1  -33   28   14 o   9.2334   2.9653  -0.3138   0.7103   0.4209   2.1043  -0.6881   1.0721   11.431   4.9619   7.0357   3.2483 4.395391 5.930621 
1 1 1  -33   28   15 o   10.497   3.0737  -0.0949   0.8694  -2.6511   2.1995   1.5759   1.4377   8.6978   4.1997   12.296   4.4893 -3.597899 6.147455 
1 1 1  -33   28   16 o   17.308   3.2745   3.4946   0.9293   1.2257   1.8524   5.7784   1.8647   12.221   4.9246   22.395   4.3173 -10.17368 6.549047 
1 1 1  -33   28   17 o   41.497   2.1669   18.303   1.1843   18.991   3.0290   17.861   1.9446   41.573   3.6430   41.421   2.3473 0.1525307 4.333724 
1 1 1  -33   28   18 o   9.9962   3.1050  -0.2365   0.8884  -1.8217   2.2211   0.8202   1.4807   9.3004   4.4153   10.692   4.3668 -1.391642 6.209961 
1 1 1  -33   28   19 o   41.995   2.3524   18.451   1.2853   22.825   3.5389   15.956   2.0183   45.078   3.9254   38.912   2.5934 6.166195 4.704708 
1 1 1  -33   28   20 o   15.208   4.9016   0.0000   0.0000  ?   ?    2.8508   1.6927  ?   ?    15.208   4.9016      ?      ? 
1 1 1  -33   29    1 o   14.945   3.8992   2.3866   1.0665   2.1228   2.7279   2.5559   1.7510   14.938   5.9940   14.951   4.9887 -0.1218891E-01 7.798409 
1 1 1  -33   29    2 o   17.185   4.9861   2.6296   2.0393   5.5050   4.1841  -0.1044   3.9782   20.172   7.6074   14.198   6.4478 5.974763 9.972299 
1 1 1  -33   29    3 o   12.380   3.9185  -0.1366   1.4153  -0.1475   2.8600  -0.1260   2.8017   12.422   5.5650   12.338   5.5181 0.8413219E-01 7.836983 
1 1 1  -33   29    4 o   33.946   2.4062   11.242   0.9774   16.116   3.2010   9.0993   1.4070   38.215   4.1881   29.677   2.3705 8.538446 4.812438 
1 1 1  -33   29    5 o   28.494   4.2550   10.452   1.1227   8.8535   4.7370   10.949   1.4715   24.387   8.2053   32.601   2.2568 -8.213961 8.510000 
1 1 1  -33   29    6 o   11.336   3.8556  -3.9020   1.8199  -7.3574   4.6234  -1.6589   3.0013   11.304   5.5827   11.367   5.3193 -0.6374645E-01 7.711182 
1 1 1  -33   29    7 o   19.920   3.5487   4.8353   0.9714   3.3362   2.9061   5.5880   1.4592   16.885   6.3460   22.955   3.1784 -6.069559 7.097493 
1 1 1  -33   29    8 o   28.407   3.6496   8.1082   1.0121   13.234   4.2025   6.4819   1.3332   31.888   6.7916   24.927   2.6744 6.961267 7.299145 
1 1 1  -33   29    9 o   12.656   3.7982   0.9718   0.8800   2.4791   3.3147   0.4270   1.1981   15.908   6.5215   9.4025   3.8957 6.505927 7.596457 
1 1 1  -33   29   10 o   16.454   4.2673   2.8528   1.0150   3.7386   4.3162   2.5805   1.3271   17.921   7.4078   14.987   4.2383 2.933954 8.534584 
1 1 1  -33   29   11 o   18.155   4.6560   2.9837   1.0005   9.7874   4.8660   1.2227   1.2595   25.036   8.3163   11.273   4.1895 13.76246 9.311940 
1 1 1  -33   29   12 o   11.269   3.0790   0.7792   0.7738  -0.9523   2.0552   1.8248   1.2411   9.7631   4.5036   12.776   4.1999 -3.012715 6.158090 
1 1 1  -33   29   13 o   16.639   3.4303   3.3604   0.8723   2.5590   2.2180   3.8799   1.4377   14.914   5.5561   18.364   4.0245 -3.449775 6.860539 
1 1 1  -33   29   14 o   16.305   3.7704   3.1819   0.9793   2.9645   2.6204   3.3116   1.5636   15.883   6.0113   16.727   4.5529 -0.8448915 7.540855 
1 1 1  -33   29   15 o   14.271   2.7467   2.0390   0.7544  -0.7741   1.7326   4.2086   1.3363   9.1070   4.1739   19.435   3.5715 -10.32810 5.493347 
1 1 1  -33   29   16 o   17.661   3.3256   3.7740   0.8443   3.7233   1.8063   3.8185   1.5852   17.402   4.9523   17.921   4.4398 -0.5193062 6.651118 
1 1 1  -33   29   17 o   13.372   3.7375   1.7804   0.9943   2.5743   2.5098   1.2595   1.6466   14.932   5.8237   11.813   4.6862 3.119501 7.475024 
1 1 1  -33   29   18 o   17.141   3.6319   3.5773   1.0176   5.6125   2.1811   1.7971   1.9077   21.162   5.1866   13.120   5.0855 8.041976 7.263829 
1 1 1  -33   29   19 o   16.076   5.2196   0.0000   0.0000  ?   ?    3.2717   1.9169  ?   ?    16.076   5.2196      ?      ? 
1 1 1  -33   30    1 o   37.605   2.3809   15.327   1.2137   13.729   2.7709   16.573   2.1596   35.402   3.9136   39.808   2.7125 -4.406567 4.761708 
1 1 1  -33   30    2 o   27.605   3.7403   7.3168   0.9708   13.864   4.3807   5.4528   1.2472   32.380   6.9642   22.831   2.7315 9.549734 7.480689 
1 1 1  -33   30    3 o   16.817   3.3199   3.0202   0.9380  -2.1995   3.9629   4.6387   1.2288   12.644   5.9598   20.991   2.9270 -8.346879 6.639764 
1 1 1  -33   30    4 o   41.446   2.9415   17.354   1.1566   22.810   4.8630   15.652   1.5176   43.780   5.5539   39.111   1.9401 4.668533 5.882967 
1 1 1  -33   30    5 o   16.443   3.7405   3.0406   0.8938   2.5436   3.2563   3.2287   1.2319   15.917   6.4842   16.968   3.7311 -1.050124 7.481066 
1 1 1  -33   30    6 o   14.399   3.8178   1.4627   0.9970  -3.4038   5.0688   2.6542   1.2411   13.536   6.4961   15.261   4.0127 -1.725289 7.635526 
1 1 1  -33   30    7 o   13.098   3.5251   1.0310   0.9408  -2.8754   3.8001   2.3163   1.2503   11.943   5.7059   14.252   4.1412 -2.308440 7.050274 
1 1 1  -33   30    8 o   25.867   4.5869   6.4704   1.0852   15.719   5.5050   4.1994   1.3517   32.290   8.4332   19.444   3.6111 12.84632 9.173803 
1 1 1  -33   30    9 o   12.207   3.9266   0.3697   1.0061  -0.3195   4.6080   0.5622   1.2872   14.550   6.7239   9.8644   4.0572 4.685730 7.853171 
1 1 1  -33   30   10 o   26.225   4.1247   7.6959   1.1021   11.376   4.4175   6.4727   1.4684   27.765   7.6944   24.684   2.9744 3.081335 8.249339 
1 1 1  -33   30   11 o   14.930   4.0808   2.3187   1.0030   3.6127   3.5512   1.8094   1.3978   17.060   6.8416   12.800   4.4503 4.260176 8.161641 
1 1 1  -33   30   12 o   29.659   2.1241   9.4008   0.8485   9.0194   2.0214   9.6768   1.4623   28.817   3.5072   30.500   2.3971 -1.682798 4.248150 
1 1 1  -33   30   13 o   23.812   3.0066   6.1097   0.9483   10.598   2.4545   3.2840   1.5452   30.937   3.9670   16.687   4.5189 14.25040 6.013119 
1 1 1  -33   30   14 o   23.851   3.1512   6.7895   0.9597   5.5050   2.3439   7.6800   1.6251   20.866   5.5275   26.836   3.0278 -5.969437 6.302433 
1 1 1  -33   30   15 o   9.5813   2.8846   0.3312   0.6859   0.5007   1.4162   0.1720   1.3302   9.9773   4.1904   9.1852   3.9654 0.7920313 5.769236 
1 1 1  -33   30   16 o   20.679   3.6793   5.1199   1.0050   6.7768   2.7279   4.1533   1.5913   22.621   5.9497   18.737   4.3299 3.883635 7.358508 
1 1 1  -33   30   17 o   15.429   3.5020   2.8567   0.8462   3.6710   2.0029   2.2610   1.4653   17.001   5.3131   13.857   4.5636 3.144060 7.004011 
1 1 1  -33   30   18 o   14.053   4.4358   0.0000   0.0000  ?   ?    2.3593   1.3916  ?   ?    14.053   4.4358      ?      ? 
1 1 1  -33   31    1 o   23.607   4.1300   7.5921   1.0910   4.9674   4.9336   8.3374   1.4008   18.939   7.8798   28.274   2.4772 -9.334755 8.260037 
1 1 1  -33   31    2 o   30.576   2.8729   9.3748   0.9132   13.219   3.5297   8.0333   1.2319   33.274   5.3040   27.878   2.2094 5.396353 5.745765 
1 1 1  -33   31    3 o   20.727   3.9359   5.2833   0.9519   4.6848   4.0858   5.4651   1.2411   18.647   7.3867   22.807   2.7208 -4.160439 7.871888 
1 1 1  -33   31    4 o   42.421   3.1987   19.292   1.2426   22.957   5.2163   18.146   1.6312   42.782   6.0963   42.061   1.9391 0.7210388 6.397306 
1 1 1  -33   31    5 o   17.452   3.6834   3.4648   0.9666   0.3471   4.3715   4.3499   1.2411   14.695   6.6963   20.210   3.0705 -5.514932 7.366751 
1 1 1  -33   31    6 o   16.100   3.8194   2.9656   0.9044   3.7171   2.9276   2.6296   1.3087   17.151   6.3846   15.049   4.1937 2.102710 7.638727 
1 1 1  -33   31    7 o   38.569   3.3761   15.323   1.0945   21.363   5.2562   13.735   1.3824   40.540   6.4828   36.598   1.8886 3.941750 6.752290 
1 1 1  -33   31    8 o   16.907   4.2186   3.1318   0.9807   3.0228   5.0596   3.1580   1.2165   17.143   7.5625   16.670   3.7410 0.4727726 8.437191 
1 1 1  -33   31    9 o   12.900   4.3203  -1.5505   1.9735  -1.8524   5.0166  -1.3548   3.2532   13.960   6.6312   11.840   5.5395 2.119968 8.640569 
1 1 1  -33   31   10 o   15.304   4.4878   2.1087   0.9983   4.2824   5.3207   1.6067   1.2288   18.431   7.9436   12.177   4.1785 6.254136 8.975531 
1 1 1  -33   31   11 o   18.691   4.1281   4.1596   1.0281   3.7417   4.5281   4.2824   1.3302   17.732   7.4723   19.650   3.5113 -1.917526 8.256235 
1 1 1  -33   31   12 o   15.157   3.6533   2.3406   0.8114   4.8998   2.6143   1.1889   1.1766   19.313   6.0769   11.000   4.0568 8.312796 7.306643 
1 1 1  -33   31   13 o   13.133   3.3231   1.8522   0.7309   2.4883   1.9722   1.4776   1.1612   14.572   5.2642   11.693   4.0572 2.879115 6.646223 
1 1 1  -33   31   14 o   8.2556   2.6495  -0.7130   0.7005  -1.7234   1.5114   0.1597   1.3056   7.4232   3.5588   9.0880   3.9261 -1.664782 5.299005 
1 1 1  -33   31   15 o   11.452   3.2527   0.6928   0.8907  -1.1520   2.2641   1.8893   1.4684   9.9570   4.6440   12.948   4.5556 -2.990788 6.505459 
1 1 1  -33   31   16 o   6.2900   2.9530   0.0000   0.0000  ?   ?   -0.8509   0.9523  ?   ?    6.2900   2.9530      ?      ? 
1 1 1  -33   31   17 o   13.793   4.6490   0.0000   0.0000  ?   ?    2.2702   1.5206  ?   ?    13.793   4.6490      ?      ? 
1 1 1  -33   32    1 o   19.990   4.2854   4.3102   0.9032   7.2346   4.5926   3.5942   1.1244   21.609   8.0060   18.371   3.0601 3.237368 8.570875 
1 1 1  -33   32    2 o   14.360   4.0614   1.8445   0.9629   1.4100   4.4913   1.9630   1.2257   15.568   6.9742   13.152   4.1643 2.416907 8.122832 
1 1 1  -33   32    3 o   18.645   3.3289   4.3468   0.8354   2.3962   2.8447   5.1579   1.1827   15.128   6.0997   22.162   2.6683 -7.034210 6.657838 
1 1 1  -33   32    4 o   27.493   4.4385   7.8063   1.0008   14.739   5.3944   6.2269   1.2288   30.571   8.5128   24.415   2.5164 6.155687 8.876993 
1 1 1  -33   32    5 o   25.258   4.1835   8.4975   1.0149   7.0042   4.7555   8.9026   1.2902   21.172   8.0731   29.345   2.1984 -8.173269 8.367063 
1 1 1  -33   32    6 o   28.128   4.4674   10.118   1.1336   10.537   5.2347   10.002   1.4469   25.208   8.6256   31.048   2.3301 -5.839422 8.934743 
1 1 1  -33   32    7 o   10.871   3.5349  -0.1556   0.8518  -2.9276   4.2885   0.5315   1.0629   12.553   6.0126   9.1896   3.7190 3.363716 7.069764 
1 1 1  -33   32    8 o   16.928   3.7477   3.2693   0.8494   3.1119   3.4437   3.3208   1.1274   16.534   6.6928   17.323   3.3744 -0.7898750 7.495370 
1 1 1  -33   32    9 o   14.083   4.0949   1.6772   0.8944   3.7847   3.9629   1.0629   1.1551   17.503   7.1454   10.663   4.0021 6.839934 8.189868 
1 1 1  -33   32   10 f   22.449   3.9019   6.3808   0.9260   5.7446   3.9752   6.5741   1.2073   19.782   7.4245   25.116   2.4035 -5.333601 7.803883 
1 1 1  -33   32   11 f   15.066   4.0741   2.3497   0.9501   4.6725   3.4898   1.4807   1.3056   18.280   6.9318   11.853   4.2830 6.427076 8.148190 
1 1 1  -33   32   12 o   20.113   3.0293   4.5240   0.7960   6.3990   2.0859   3.3669   1.2872   23.128   4.6731   17.097   3.8560 6.030214 6.058578 
1 1 1  -33   32   13 o   16.374   3.2720   3.2139   0.7545   2.9307   2.2088   3.3608   1.1459   15.440   5.5716   17.307   3.4324 -1.866770 6.543993 
1 1 1  -33   32   14 o   17.509   3.7053   3.6175   0.8674   4.9091   2.7709   3.0290   1.2626   18.884   6.2756   16.134   3.9411 2.750040 7.410509 
1 1 1  -33   32   15 o   21.491   3.4236   0.0000   0.0000  ?   ?    5.0719   1.4715  ?   ?    21.491   3.4236      ?      ? 
1 1 1  -33   32   16 o   24.079   3.1385   0.0000   0.0000  ?   ?    6.3099   1.5114  ?   ?    24.079   3.1385      ?      ? 
1 1 1  -33   33    1 o   17.365   4.8966   2.8400   1.9042   8.1807   4.5558  -0.9953   3.2717   22.617   8.0175   12.113   5.6237 10.50362 9.793166 
1 1 1  -33   33    2 o   17.894   3.8382   3.7246   0.9170   2.5252   4.2762   4.0520   1.1674   16.277   7.0695   19.511   2.9915 -3.234547 7.676363 
1 1 1  -33   33    3 o   15.979   3.8925   2.6850   0.8600   1.5084   4.5619   2.9583   1.0598   15.653   7.0201   16.304   3.3650 -0.6509056 7.784927 
1 1 1  -33   33    4 o   56.615   2.4711   31.974   1.3866   41.782   5.5695   28.723   1.8463   60.206   4.6254   53.024   1.7410 7.182648 4.942182 
1 1 1  -33   33    5 o   21.930   3.7931   5.1164   0.8482   8.1684   3.6065   4.1779   1.1090   23.969   7.0555   19.891   2.7876 4.077381 7.586236 
1 1 1  -33   33    6 o   12.543   4.1575  -2.0471   1.9338  -5.3944   4.6479   0.3379   3.3116   11.814   5.7921   13.273   5.9659 -1.458551 8.315058 
1 1 1  -33   33    7 o   14.448   4.4374   1.2252   0.8060   7.3513   4.9828   0.0430   0.9615   21.098   8.2104   7.7978   3.3690 13.30043 8.874729 
1 1 1  -33   33    8 o   12.430   4.0611  -0.2855   1.4957  -0.9708   4.5035   0.0553   2.2395   13.696   6.4282   11.163   4.9647 2.532315 8.122220 
1 1 1  -33   33    9 o   11.047   3.7068  -0.0962   0.8375  -2.2118   5.0381   0.3256   1.0045   13.584   6.5089   8.5097   3.5490 5.074530 7.413578 
1 1 1  -33   33   10 f   22.104   4.5814   5.0206   0.8924   11.615   5.3238   3.6925   1.0721   25.593   8.6987   18.616   2.8796 6.976542 9.162886 
1 1 1  -33   33   11 o   19.389   3.0381   4.4295   0.7289   4.1380   2.1381   4.5803   1.1059   17.951   5.4655   20.827   2.6550 -2.876188 6.076266 
1 1 1  -33   33   12 o   18.315   3.5607   3.7340   0.8030   6.0242   2.7003   2.7648   1.1428   21.122   6.0692   15.508   3.7256 5.614601 7.121412 
1 1 1  -33   33   13 o   18.247   3.3674   0.0000   0.0000  ?   ?    3.7263   1.1827  ?   ?    18.247   3.3674      ?      ? 
1 1 1  -33   33   14 o   19.354   2.9206   0.0000   0.0000  ?   ?    4.0243   1.1305  ?   ?    19.354   2.9206      ?      ? 
1 1 1  -33   34    1 o   25.052   3.4536   6.5484   0.8877   10.515   3.4775   5.1886   1.1919   27.950   6.3619   22.154   2.6901 5.795977 6.907275 
1 1 1  -33   34    2 o   13.131   4.0881   0.8571   1.4425   0.5100   2.5743   1.2995   3.2809   12.246   5.3994   14.016   6.1397 -1.769959 8.176103 
1 1 1  -33   34    3 o   17.969   4.2604   3.6347   0.8945   5.7815   4.6787   3.1273   1.1059   19.258   7.7989   16.681   3.4326 2.577644 8.520879 
1 1 1  -33   34    4 o   15.008   3.9010   2.2252   0.8422   1.0076   4.8323   2.4822   1.0199   15.222   6.9740   14.793   3.4979 0.4287071 7.802082 
1 1 1  -33   34    5 o   17.721   3.6599   3.7331   0.7593   2.1258   4.3131   4.0765   0.9216   15.671   6.9387   19.771   2.3307 -4.099974 7.319705 
1 1 1  -33   34    6 o   36.307   3.6967   15.248   0.9458   16.917   4.8230   14.841   1.1766   34.447   7.2310   38.167   1.5413 -3.719975 7.393471 
1 1 1  -33   34    7 f   13.494   4.3656   0.0699   1.8860   0.1413   3.8123   0.0000   3.7325   13.596   6.2148   13.392   6.1329 0.2047825 8.731291 
1 1 1  -33   34    8 o   23.132   3.6323   5.3505   0.6886   9.4495   3.6649   4.4022   0.8479   25.627   6.9681   20.638   2.0541 4.988438 7.264545 
1 1 1  -33   34    9 o   33.127   4.7199   13.579   0.9054   17.059   6.2147   12.985   1.0598   30.531   9.3224   35.722   1.4834 -5.190817 9.439723 
1 1 1  -33   34   10 o   18.067   3.9279   3.7710   0.7350   3.0413   5.2746   3.8891   0.8540   16.792   7.5392   19.342   2.2076 -2.550493 7.855752 
1 1 1  -33   34   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   34   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   35    1 o   29.103   3.7569   7.6398   0.8517   17.673   4.8722   5.5142   1.0322   35.189   7.1715   23.016   2.2424 12.17359 7.513858 
1 1 1  -33   35    2 o   13.883   4.4674   0.6812   1.6443   3.5451   4.7677  -0.8264   2.5098   17.013   7.4271   10.754   4.9668 6.259097 8.934784 
1 1 1  -33   35    3 f   13.006   3.8546   1.0363   0.7005   4.9705   3.5543   0.0707   0.8724   18.511   7.0025   7.5002   3.2243 11.01082 7.709167 
1 1 1  -33   35    4 o   19.889   4.2748   4.1091   0.7146   8.1469   4.9336   3.4253   0.8356   21.655   8.2330   18.123   2.3053 3.532494 8.549693 
1 1 1  -33   35    5 o   23.353   4.1590   5.9502   0.5960   9.4833   4.7278   5.4405   0.6820   23.583   8.1862   23.122   1.4747 0.4609795 8.317944 
1 1 1  -33   35    6 o   23.198   6.0357   9.8330   2.8123   12.620   5.2378   6.6017   6.0733   26.869   8.6185   19.528   8.4524 7.341558 12.07148 
1 1 1  -33   35    7 o   21.568   8.2070   0.0000   0.0000  ?   ?    8.1562   4.9060  ?   ?    21.568   8.2070      ?      ? 
1 1 1  -33   35    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   35    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   35   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   36    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   36    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   36    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   36    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   36    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -33   36    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32    0    1 o   58.524   2.4528   34.588   2.8600   34.588   2.8600   34.588   2.8600   58.524   2.4528   58.524   2.4528 0.000000 0.000000 
1 1 1  -32    0    2 f   11.240   6.4496   1.7357   2.2671   1.7357   2.2671   1.7357   2.2671   11.240   6.4496   11.240   6.4496 0.000000 0.000000 
1 1 1  -32    0    3 o   32.311   3.7763   10.970   2.3839   10.970   2.3839   10.970   2.3839   32.311   3.7763   32.311   3.7763 0.000000 0.000000 
1 1 1  -32    0    4 o   7.4547   5.0309  -0.7250   2.1012  -0.7250   2.1012  -0.7250   2.1012   7.4547   5.0309   7.4547   5.0309 0.000000 0.000000 
1 1 1  -32    0    5 o   3.9620   2.9111  -2.7494   1.2995  -2.7494   1.2995  -2.7494   1.2995   3.9620   2.9111   3.9620   2.9111 0.000000 0.000000 
1 1 1  -32    0    6 f   7.6793   5.0019   0.0061   1.8002   0.0061   1.8002   0.0061   1.8002   7.6793   5.0019   7.6793   5.0019 0.000000 0.000000 
1 1 1  -32    0    7 o   71.033   2.2734   50.817   3.2225   50.817   3.2225   50.817   3.2225   71.033   2.2734   71.033   2.2734 0.000000 0.000000 
1 1 1  -32    0    8 o   69.470   2.1982   48.596   3.0474   48.596   3.0474   48.596   3.0474   69.470   2.1982   69.470   2.1982 0.000000 0.000000 
1 1 1  -32    0    9 o   70.744   2.6965   50.574   3.8031   50.574   3.8031   50.574   3.8031   70.744   2.6965   70.744   2.6965 0.000000 0.000000 
1 1 1  -32    0   10 o   55.110   2.8592   30.837   3.1334   30.837   3.1334   30.837   3.1334   55.110   2.8592   55.110   2.8592 0.000000 0.000000 
1 1 1  -32    0   11 o   60.632   2.4866   37.159   3.0044   37.159   3.0044   37.159   3.0044   60.632   2.4866   60.632   2.4866 0.000000 0.000000 
1 1 1  -32    0   12 o   5.5860   3.9118  -1.3148   1.5452  -1.3148   1.5452  -1.3148   1.5452   5.5860   3.9118   5.5860   3.9118 0.000000 0.000000 
1 1 1  -32    0   13 o   76.747   2.3545   59.406   3.6065   59.406   3.6065   59.406   3.6065   76.747   2.3545   76.747   2.3545 0.000000 0.000000 
1 1 1  -32    0   14 o   83.345   2.4336   70.103   4.0489   70.103   4.0489   70.103   4.0489   83.345   2.4336   83.345   2.4336 0.000000 0.000000 
1 1 1  -32    0   15 o   56.643   2.1079   32.385   2.3808   32.385   2.3808   32.385   2.3808   56.643   2.1079   56.643   2.1079 0.000000 0.000000 
1 1 1  -32    0   16 o   66.219   2.0058   44.197   2.6511   44.197   2.6511   44.197   2.6511   66.219   2.0058   66.219   2.0058 0.000000 0.000000 
1 1 1  -32    0   17 o   46.012   2.7886   21.630   2.5467   21.630   2.5467   21.630   2.5467   46.012   2.7886   46.012   2.7886 0.000000 0.000000 
1 1 1  -32    0   18 o   78.367   2.3922   62.085   3.7417   62.085   3.7417   62.085   3.7417   78.367   2.3922   78.367   2.3922 0.000000 0.000000 
1 1 1  -32    0   19 o   13.706   6.3839   2.8969   1.9323   2.8969   1.9323   2.8969   1.9323   13.706   6.3839   13.706   6.3839 0.000000 0.000000 
1 1 1  -32    0   20 o   8.9391   5.7458   0.3994   2.2671   0.3994   2.2671   0.3994   2.2671   8.9391   5.7458   8.9391   5.7458 0.000000 0.000000 
1 1 1  -32    0   21 o   53.882   2.5753   29.568   2.7617   29.568   2.7617   29.568   2.7617   53.882   2.5753   53.882   2.5753 0.000000 0.000000 
1 1 1  -32    0   22 o   38.257   3.4118   15.305   2.5713   15.305   2.5713   15.305   2.5713   38.257   3.4118   38.257   3.4118 0.000000 0.000000 
1 1 1  -32    0   23 o   31.991   2.8467   10.648   1.7940   10.648   1.7940   10.648   1.7940   31.991   2.8467   31.991   2.8467 0.000000 0.000000 
1 1 1  -32    0   24 o   7.9257   4.9066   0.6328   1.5022   0.6328   1.5022   0.6328   1.5022   7.9257   4.9066   7.9257   4.9066 0.000000 0.000000 
1 1 1  -32    0   25 o   24.075   5.5571   6.9611   2.3255   6.9611   2.3255   6.9611   2.3255   24.075   5.5571   24.075   5.5571 0.000000 0.000000 
1 1 1  -32    0   26 o   51.711   3.0398   27.669   3.1212   27.669   3.1212   27.669   3.1212   51.711   3.0398   51.711   3.0398 0.000000 0.000000 
1 1 1  -32    0   27 o   60.378   2.3328   37.205   2.8078   37.205   2.8078   37.205   2.8078   60.378   2.3328   60.378   2.3328 0.000000 0.000000 
1 1 1  -32    0   28 o   25.643   5.9127   8.1009   2.6358   8.1009   2.6358   8.1009   2.6358   25.643   5.9127   25.643   5.9127 0.000000 0.000000 
1 1 1  -32    0   29 o   13.309   6.0786   2.8477   1.7480   2.8477   1.7480   2.8477   1.7480   13.309   6.0786   13.309   6.0786 0.000000 0.000000 
1 1 1  -32    0   30 o   26.934   6.1779   9.1023   2.8938   9.1023   2.8938   9.1023   2.8938   26.934   6.1779   26.934   6.1779 0.000000 0.000000 
1 1 1  -32    0   31 o   5.7541   3.9386  -0.5407   1.3609  -0.5407   1.3609  -0.5407   1.3609   5.7541   3.9386   5.7541   3.9386 0.000000 0.000000 
1 1 1  -32    1    1 o   53.502   1.9285   29.230   1.4377   34.824   2.8692   23.611   2.8815   58.742   2.4422   48.261   2.9854 10.48146 3.857057 
1 1 1  -32    1    2 o   43.630   2.1130   19.322   1.2951   19.738   2.4484   18.856   2.7494   44.169   2.7716   43.090   3.1903 1.078747 4.226099 
1 1 1  -32    1    3 o   52.816   1.8389   28.044   1.3661   30.619   2.9676   25.848   2.5313   55.031   2.6962   50.601   2.5013 4.430294 3.677762 
1 1 1  -32    1    4 o  111.474   1.8887  125.653   2.9759  129.285   5.9228  121.986   5.9812  113.117   2.6180  109.831   2.7229 3.285736 3.777329 
1 1 1  -32    1    5 o   13.604   3.3382   0.5011   0.9850  -2.3716   1.8309   3.8461   2.1320   8.2786   3.9564   18.930   5.3780 -10.65114 6.676488 
1 1 1  -32    1    6 f   77.504   1.6430   60.458   1.7958   53.843   3.4376   67.695   3.7601   73.065   2.3524   81.943   2.2943 -8.878052 3.286001 
1 1 1  -32    1    7 o   25.538   3.1697   6.7737   1.0824   6.4082   1.8678   7.2776   2.5743   25.040   3.7296   26.036   5.1263 -0.9965286 6.339488 
1 1 1  -32    1    8 o   36.570   2.4595   13.607   1.2691   14.537   2.6788   12.770   2.4115   37.739   3.5491   35.400   3.4061 2.338829 4.919075 
1 1 1  -32    1    9 o   37.524   2.3029   14.359   1.2034   14.100   2.6573   14.574   2.1995   37.145   3.5769   37.903   2.9016 -0.7574730 4.605801 
1 1 1  -32    1   10 o   90.483   1.7332   82.575   2.2133   88.446   4.6571   77.258   4.2179   93.525   2.4898   87.440   2.4119 6.085579 3.466423 
1 1 1  -32    1   11 o   51.938   1.8303   27.175   1.3364   25.080   2.4699   29.645   2.9123   49.794   2.4801   54.081   2.6925 -4.287426 3.660653 
1 1 1  -32    1   12 o   67.722   1.5615   46.351   1.4872   45.404   3.1427   47.201   2.8232   67.024   2.3444   68.420   2.0631 -1.395515 3.122952 
1 1 1  -32    1   13 o   43.354   1.6563   19.108   1.0069   17.409   2.0951   20.681   1.9384   41.448   2.5274   45.259   2.1415 -3.811413 3.312651 
1 1 1  -32    1   14 o   24.950   3.0673   6.5727   1.0609   6.7983   2.1658   6.3560   2.0797   25.562   4.2364   24.338   4.4370 1.223156 6.134623 
1 1 1  -32    1   15 o   43.547   1.9469   19.458   1.1847   16.472   2.4084   22.349   2.3316   40.161   2.9985   46.933   2.4840 -6.772232 3.893723 
1 1 1  -32    1   16 o   42.041   1.9612   18.069   1.1583   17.301   2.4392   18.764   2.2057   41.130   2.9652   42.952   2.5676 -1.822533 3.922377 
1 1 1  -32    1   17 o   13.373   3.4251   1.5727   0.8275   2.4299   1.9169   0.9216   1.4561   15.369   5.2197   11.376   4.4361 3.992961 6.850121 
1 1 1  -32    1   18 o   47.864   1.6809   23.237   1.1344   20.589   2.1719   26.133   2.3747   45.002   2.4131   50.726   2.3407 -5.723686 3.361834 
1 1 1  -32    1   19 o   32.299   2.2730   11.141   0.9781   8.3343   2.1596   13.465   1.7879   28.241   3.8236   36.357   2.4588 -8.116663 4.545944 
1 1 1  -32    1   20 o   17.026   3.5683   3.1690   0.8905   3.3515   2.2272   3.0474   1.4838   17.422   5.6232   16.631   4.3943 0.7917671 7.136571 
1 1 1  -32    1   21 f   32.280   2.2615   11.031   0.9881   9.1177   2.1995   12.592   1.7940   29.478   3.7308   35.082   2.5570 -5.603746 4.522962 
1 1 1  -32    1   22 o   23.810   3.1609   7.0283   0.9723   2.8969   2.3132   10.024   1.6773   16.396   5.7228   31.224   2.6859 -14.82829 6.321712 
1 1 1  -32    1   23 o   34.045   2.2281   11.807   1.0478   14.675   2.5129   9.7567   1.7971   37.414   3.3582   30.677   2.9291 6.737541 4.456169 
1 1 1  -32    1   24 o   69.045   1.5435   48.710   1.5002   48.227   2.8355   49.253   3.1857   68.763   2.0617   69.327   2.2975 -0.5638962 3.086993 
1 1 1  -32    1   25 o   55.420   1.8688   30.716   1.4224   22.988   2.4054   41.899   3.4806   47.227   2.5466   63.614   2.7357 -16.38673 3.737558 
1 1 1  -32    1   26 o   36.512   2.4458   14.367   1.2102   12.872   2.7679   15.529   2.1504   34.413   4.0216   38.610   2.7847 -4.197720 4.891613 
1 1 1  -32    1   27 o   23.528   2.7370   6.0694   0.8883   6.9366   1.8924   5.3023   1.6742   25.303   3.7393   21.753   3.9977 3.549959 5.473968 
1 1 1  -32    1   28 o   14.540   3.6663   1.5298   1.0972   4.9582   2.5129  -1.1274   1.9476   19.725   5.9092   9.3547   4.3415 10.37059 7.332583 
1 1 1  -32    1   29 o   42.742   2.1215   19.380   1.2510   19.685   2.8692   19.145   2.2180   42.720   3.3582   42.763   2.5933 -0.4328918E-01 4.242981 
1 1 1  -32    1   30 o   15.625   3.7352   2.9524   1.0004   3.4222   1.6773   2.2579   2.4791   16.773   4.7717   14.477   5.7479 2.296188 7.470496 
1 1 1  -32    1   31 o   33.502   2.7378   12.909   1.2049   10.217   2.7556   15.001   2.1412   29.481   4.6735   37.522   2.8532 -8.041121 5.475622 
1 1 1  -32    2    1 o   95.167   1.7806   91.469   2.3895   91.718   4.5834   91.198   4.9920   95.343   2.4036   94.991   2.6276 0.3524857 3.561172 
1 1 1  -32    2    2 o   20.576   3.6315   4.4328   1.0608   6.5771   2.4607   2.8078   1.8647   24.725   5.1463   16.427   5.1251 8.297295 7.262938 
1 1 1  -32    2    3 o   65.083   1.7819   42.683   1.6306   41.432   3.0443   44.126   3.5113   64.093   2.3750   66.073   2.6571 -1.980148 3.563818 
1 1 1  -32    2    4 o   58.147   1.8430   34.088   1.5115   35.955   3.1979   32.416   2.8662   59.636   2.6812   56.659   2.5293 2.977085 3.685977 
1 1 1  -32    2    5 o   37.064   2.5545   14.102   1.3248   16.503   2.6604   11.720   2.6388   40.288   3.3017   33.841   3.8989 6.446522 5.109057 
1 1 1  -32    2    6 o   49.237   1.8355   24.499   1.2778   24.613   2.5313   24.382   2.5805   49.359   2.5642   49.115   2.6270 0.2439117 3.670972 
1 1 1  -32    2    7 o   46.407   2.1314   21.805   1.3948   19.387   2.6665   24.456   2.9245   43.708   3.0504   49.107   2.9777 -5.399185 4.262812 
1 1 1  -32    2    8 o  102.126   1.6420  105.297   2.3570  106.359   4.4483  104.101   5.0135  102.733   2.1650  101.520   2.4692 1.213646 3.283917 
1 1 1  -32    2    9 o   45.601   2.0401   21.136   1.3104   22.112   2.5405   20.097   2.7064   46.726   2.7185   44.475   3.0426 2.250889 4.080202 
1 1 1  -32    2   10 o   10.218   3.2927  -1.1662   0.9977  -0.3133   2.4299  -1.7603   1.6927   12.096   5.2914   8.3398   3.9205 3.756657 6.585496 
1 1 1  -32    2   11 o   30.362   2.8592   9.5022   1.2138   7.5049   2.3040   11.726   2.5651   26.936   4.2768   33.789   3.7958 -6.852564 5.718344 
1 1 1  -32    2   12 o   30.992   3.0573   9.3941   1.2626   13.397   3.4161   7.0472   2.0029   35.811   4.7695   26.173   3.8263 9.638081 6.114684 
1 1 1  -32    2   13 o   80.383   1.6264   65.327   1.8461   60.039   3.6127   70.853   3.7755   77.040   2.3447   83.726   2.2547 -6.686745 3.252850 
1 1 1  -32    2   14 o   13.953   3.4646   1.8464   0.8315   2.1043   1.9384   1.6527   1.4561   14.803   5.2316   13.102   4.5436 1.701078 6.929166 
1 1 1  -32    2   15 o   36.521   1.9895   13.356   0.9733   12.386   1.6036   14.853   2.4760   34.977   2.2924   38.065   3.2524 -3.088062 3.979068 
1 1 1  -32    2   16 o   31.402   2.2279   9.9230   0.9709   8.2882   1.6896   12.131   2.2825   28.464   2.9679   34.339   3.3235 -5.874786 4.455779 
1 1 1  -32    2   17 o   45.758   1.7475   21.312   1.1228   21.544   2.1105   21.049   2.3992   46.078   2.2901   45.438   2.6401 0.6400681 3.494943 
1 1 1  -32    2   18 f   22.152   2.7306   5.1874   0.8315   5.1702   1.5636   5.2070   1.7756   22.350   3.4981   21.955   4.1939 0.3948784 5.461256 
1 1 1  -32    2   19 o   48.201   1.5479   23.610   1.0510   20.810   2.0644   26.514   2.1412   45.255   2.2808   51.147   2.0932 -5.891720 3.095732 
1 1 1  -32    2   20 f   25.286   2.3743   6.6389   0.8478   6.2945   1.7050   6.9796   1.6865   24.604   3.4648   25.969   3.2472 -1.364859 4.748654 
1 1 1  -32    2   21 o   48.848   1.6033   24.299   1.1074   24.118   2.2333   24.478   2.1965   48.657   2.2950   49.040   2.2395 -0.3827477 3.206592 
1 1 1  -32    2   22 o   30.509   2.1890   9.5810   0.9344   10.626   2.0951   8.7398   1.6865   31.931   3.2807   29.088   2.8990 2.843019 4.378032 
1 1 1  -32    2   23 o   15.547   3.8481   2.3469   1.1199   0.7158   2.1873   4.0581   2.2948   12.443   5.2161   18.651   5.6589 -6.207660 7.696161 
1 1 1  -32    2   24 o   50.922   2.0424   26.940   1.4695   26.530   2.8570   27.375   3.0259   50.565   2.8251   51.279   2.9504 -0.7144928 4.084845 
1 1 1  -32    2   25 o   37.846   2.3693   15.309   1.2236   17.000   2.2272   13.246   2.7156   40.514   2.7487   35.178   3.8599 5.336510 4.738535 
1 1 1  -32    2   26 o   14.637   3.5878   2.3046   0.9266   1.5329   1.8155   3.1089   1.8924   12.932   4.9717   16.342   5.1741 -3.410671 7.175626 
1 1 1  -32    2   27 o   50.648   1.9528   26.832   1.3978   25.820   2.8017   27.838   2.7894   49.646   2.8216   51.649   2.7003 -2.002636 3.905552 
1 1 1  -32    2   28 o   16.666   3.7166   3.3414   1.0281   4.2455   1.8647   2.2303   2.2917   18.816   4.9053   14.516   5.5847 4.300240 7.433112 
1 1 1  -32    2   29 o   28.908   2.9195   9.5044   1.1334   8.2483   2.4238   10.608   2.1289   26.477   4.7494   31.338   3.3966 -4.860991 5.839012 
1 1 1  -32    2   30 o   21.353   3.7587   5.6487   1.1282   4.2793   2.0275   7.3667   2.5436   18.449   5.2457   24.258   5.3847 -5.809214 7.517458 
1 1 1  -32    2   31 o   9.2846   2.9806  -0.4765   0.8247   0.2212   1.9016  -1.0107   1.4561   10.632   4.6656   7.9373   3.7107 2.694603 5.961257 
1 1 1  -32    3    1 o   25.986   3.2090   7.1235   1.1188   6.7615   2.5344   7.4097   2.0029   25.041   5.2308   26.931   3.7187 -1.889370 6.417915 
1 1 1  -32    3    2 o  112.891   1.6468  128.542   2.6281  123.808   5.2408  133.303   5.2715  110.791   2.3652  114.991   2.2922 -4.200096 3.293652 
1 1 1  -32    3    3 o   71.878   1.6873   51.902   1.7086   58.432   3.6526   46.163   3.2102   76.105   2.3997   67.651   2.3726 8.453796 3.374623 
1 1 1  -32    3    4 o   29.185   3.0397   9.0053   1.1721   12.783   2.4975   5.6648   2.2088   35.415   3.5260   22.954   4.9523 12.46127 6.079307 
1 1 1  -32    3    5 o   67.477   1.6790   45.966   1.6003   47.650   3.1611   44.240   3.2410   68.748   2.2991   66.206   2.4476 2.541412 3.358049 
1 1 1  -32    3    6 o   46.216   1.9993   22.087   1.2629   17.836   2.7218   25.768   2.3562   41.886   3.2490   50.546   2.3308 -8.660343 3.998584 
1 1 1  -32    3    7 o   11.236   3.1915  -0.2227   0.8783   2.0060   1.8985  -2.1412   1.6343   14.666   5.1780   7.8062   3.7324 6.859697 6.382956 
1 1 1  -32    3    8 o   46.887   1.9413   21.761   1.2523   26.247   3.0351   18.610   2.1320   50.854   2.9841   42.919   2.4837 7.935917 3.882528 
1 1 1  -32    3    9 o   75.165   1.7932   57.129   1.9059   57.591   3.8584   56.678   3.7663   75.458   2.5567   74.872   2.5151 0.5864792 3.586423 
1 1 1  -32    3   10 o   65.419   1.7711   43.286   1.6374   43.272   3.2072   43.300   3.3454   65.424   2.4511   65.413   2.5571 0.1046753E-01 3.542124 
1 1 1  -32    3   11 o   64.286   1.7377   41.812   1.5560   41.666   3.4529   41.933   2.8324   64.110   2.6929   64.462   2.1969 -0.3513565 3.475420 
1 1 1  -32    3   12 o   47.312   2.3992   22.072   1.2221   24.966   4.3346   20.936   1.7019   49.026   4.4207   45.598   1.8662 3.427349 4.798478 
1 1 1  -32    3   13 o   7.1647   2.4218  -1.8330   0.6847  -1.1827   1.1704  -2.7494   1.6497   6.9944   3.2819   7.3349   3.5624 -0.3404708 4.843677 
1 1 1  -32    3   14 o   45.935   1.9422   21.443   1.2601   20.773   2.4299   22.164   2.6173   45.207   2.6876   46.663   2.8045 -1.456108 3.884410 
1 1 1  -32    3   15 o   48.753   1.8257   24.364   1.2320   22.121   2.6941   26.253   2.2702   46.570   2.8926   50.936   2.2285 -4.366615 3.651466 
1 1 1  -32    3   16 o   32.242   2.4430   10.756   1.1082   11.965   2.2149   9.5447   2.2180   34.120   3.2458   30.365   3.6523 3.755369 4.886097 
1 1 1  -32    3   17 o   29.424   2.5261   8.9996   1.0321   9.2959   1.8862   8.6415   2.2794   30.077   3.1356   28.770   3.9615 1.307161 5.052258 
1 1 1  -32    3   18 o   34.759   2.4362   12.534   1.1917   13.615   2.3470   11.419   2.4207   36.357   3.2277   33.161   3.6499 3.195976 4.872391 
1 1 1  -32    3   19 o   37.080   2.2498   14.284   1.1663   12.485   2.4054   15.977   2.2641   34.690   3.4669   39.469   2.8681 -4.779198 4.499528 
1 1 1  -32    3   20 o   13.924   3.3103   1.8242   0.8421   0.3963   2.0029   2.8600   1.4531   11.725   4.9567   16.123   4.3892 -4.398196 6.620677 
1 1 1  -32    3   21 o   7.0838   2.4026  -2.3003   0.7265  -4.0980   1.7111  -0.9738   1.2626   6.6142   3.2906   7.5533   3.5017 -0.9390731 4.805192 
1 1 1  -32    3   22 o   18.252   3.7417   3.7169   1.0147   2.7249   1.7910   5.0135   2.3409   15.721   5.0394   20.783   5.5322 -5.061918 7.483382 
1 1 1  -32    3   23 o   40.833   2.0646   17.253   1.1743   16.939   2.1258   17.639   2.6235   40.560   2.6206   41.106   3.1911 -0.5453796 4.129262 
1 1 1  -32    3   24 o   68.431   1.7881   48.023   1.7209   44.421   3.1887   52.245   3.7386   65.738   2.4253   71.124   2.6282 -5.386703 3.576292 
1 1 1  -32    3   25 o   41.866   2.2920   18.334   1.3523   16.275   2.5528   20.653   2.8754   39.376   3.2416   44.356   3.2412 -4.980705 4.584082 
1 1 1  -32    3   26 o   37.497   1.9801   14.620   1.0472   13.505   1.9814   15.870   2.2211   36.012   2.7511   38.983   2.8488 -2.970848 3.960298 
1 1 1  -32    3   27 o   15.477   3.5885   2.3011   1.0303   5.0964   2.2886   0.0123   1.8739   20.418   5.4862   10.535   4.6273 9.882556 7.177087 
1 1 1  -32    3   28 o   29.876   2.8926   9.9278   1.2203   10.426   2.4299   9.4249   2.4515   30.729   3.9539   29.023   4.2233 1.705324 5.785259 
1 1 1  -32    3   29 o   13.121   3.4060   1.8153   0.8116   1.7357   1.3947   1.9261   1.9415   12.651   4.4409   13.592   5.1655 -0.9414911 6.812075 
1 1 1  -32    3   30 o   17.972   4.2484   4.1100   1.3181   2.2364   2.4207   6.3498   2.8938   14.378   5.6890   21.565   6.3111 -7.186941 8.496723 
1 1 1  -32    3   31 o   13.818   3.8160   1.7436   1.0771   3.9107   2.6419   0.2519   1.8186   17.147   6.1027   10.489   4.5829 6.658309 7.631949 
1 1 1  -32    4    1 o   18.066   3.9470   3.3593   1.1527   4.6664   2.3163   2.0644   2.2948   20.735   5.4957   15.396   5.6668 5.339123 7.894033 
1 1 1  -32    4    2 o   39.685   2.1492   15.882   1.1972   17.391   2.6358   14.626   2.1934   41.374   3.1853   37.996   2.8863 3.377903 4.298490 
1 1 1  -32    4    3 o   76.720   1.6709   59.280   1.8065   57.517   3.4161   61.259   3.8339   75.540   2.2611   77.901   2.4607 -2.361626 3.341810 
1 1 1  -32    4    4 o   66.036   1.7400   44.257   1.6124   49.419   3.1734   38.925   3.2778   70.019   2.2661   62.053   2.6411 7.965485 3.480040 
1 1 1  -32    4    5 o   26.137   3.4151   7.2685   1.2146   7.8766   2.5498   6.7154   2.3194   27.188   4.8649   25.087   4.7941 2.101477 6.830117 
1 1 1  -32    4    6 o   62.621   1.8843   39.651   1.6654   43.530   3.4191   35.967   3.2471   65.622   2.6052   59.620   2.7232 6.002293 3.768620 
1 1 1  -32    4    7 o   31.001   2.2966   9.7706   0.9979   11.846   2.1074   7.9042   1.8954   34.152   3.0853   27.851   3.4028 6.300617 4.593296 
1 1 1  -32    4    8 o   56.589   1.6664   32.360   1.3315   30.950   2.7003   33.731   2.6266   55.353   2.4391   57.825   2.2711 -2.471218 3.332786 
1 1 1  -32    4    9 o   15.544   3.9417   1.7746   1.2298   3.6833   2.2671  -0.4884   2.6880   18.549   5.6241   12.539   5.5243 6.009873 7.883404 
1 1 1  -32    4   10 o   96.728   1.8472   94.847   2.5227   99.911   5.0074   89.705   5.0842   99.375   2.5194   94.081   2.7020 5.293663 3.694362 
1 1 1  -32    4   11 o   25.082   4.2794   6.9755   1.4417   6.5833   3.6772   7.2284   2.3716   24.194   7.1250   25.970   4.7420 -1.776112 8.558760 
1 1 1  -32    4   12 o   67.543   2.1105   46.962   1.7451   44.667   4.9336   48.218   2.7003   65.911   3.7426   69.175   1.9518 -3.263512 4.220991 
1 1 1  -32    4   13 o   23.479   2.6743   5.7711   0.8650   5.4282   1.7725   6.0979   1.6896   22.578   4.0743   24.379   3.4653 -1.800051 5.348697 
1 1 1  -32    4   14 o   17.381   3.1712   3.1212   0.8040   1.6589   1.3947   5.1118   1.8985   13.024   4.4523   21.739   4.5170 -8.715034 6.342383 
1 1 1  -32    4   15 o   11.186   3.2952   0.4043   0.8636   0.1935   1.6497   0.6359   1.8125   10.605   4.4915   11.767   4.8228 -1.162348 6.590362 
1 1 1  -32    4   16 o   35.298   1.9270   12.673   0.9570   14.764   2.0275   10.804   1.8125   38.064   2.6633   32.533   2.7856 5.530628 3.853951 
1 1 1  -32    4   17 o   12.967   3.4027   1.3944   0.8521   1.9661   1.5360   0.6820   1.9139   13.901   4.6724   12.033   4.9479 1.867733 6.805343 
1 1 1  -32    4   18 o   37.873   2.0434   14.587   1.0850   11.944   1.9999   17.722   2.3716   34.137   2.9292   41.610   2.8498 -7.472763 4.086733 
1 1 1  -32    4   19 o   14.672   3.5953   2.1554   0.9208   2.5743   1.6742   1.6435   2.0459   15.448   4.8636   13.896   5.2963 1.552886 7.190630 
1 1 1  -32    4   20 o   36.952   2.0095   14.100   1.0287   14.746   1.8770   13.317   2.2764   38.013   2.4689   35.891   3.1712 2.121479 4.018949 
1 1 1  -32    4   21 o   41.787   1.9490   17.813   1.1408   16.343   2.0705   19.618   2.5405   39.945   2.5917   43.629   2.9115 -3.684261 3.897942 
1 1 1  -32    4   22 o   54.980   1.8147   31.039   1.4097   30.339   2.8631   31.718   2.7771   54.331   2.6349   55.630   2.4960 -1.298531 3.629423 
1 1 1  -32    4   23 o   34.961   2.4055   12.874   1.1665   13.216   2.1228   12.457   2.5897   35.674   2.9752   34.248   3.7808 1.426777 4.811072 
1 1 1  -32    4   24 o   70.571   1.8741   51.518   1.8642   52.467   3.5881   50.491   3.8799   71.363   2.5140   69.779   2.7802 1.584244 3.748260 
1 1 1  -32    4   25 o   21.967   3.6791   5.5648   1.1178   4.6234   2.0275   6.7215   2.4914   19.949   5.0696   23.986   5.3333 -4.036608 7.358278 
1 1 1  -32    4   26 o   52.964   1.8717   29.025   1.3741   30.158   3.1365   28.143   2.4453   53.663   2.9224   52.264   2.3394 1.398811 3.743400 
1 1 1  -32    4   27 o   44.106   2.0489   20.345   1.2244   19.885   2.0890   20.997   2.9583   43.850   2.3819   44.362   3.3343 -0.5117569 4.097746 
1 1 1  -32    4   28 o   18.299   4.1795   4.2440   1.2595   5.2531   2.5190   3.2348   2.5190   20.249   5.8762   16.350   5.9451 3.899536 8.359045 
1 1 1  -32    4   29 o   26.320   2.5825   7.4714   0.9496   5.9627   1.7142   9.3450   2.1289   23.366   3.6680   29.274   3.6362 -5.907137 5.164932 
1 1 1  -32    4   30 o   8.0763   2.7202  -2.4291   0.8753  -4.4575   1.6620  -0.1720   1.8493   6.1187   3.0787   10.034   4.4856 -3.915389 5.440472 
1 1 1  -32    4   31 o   9.1195   2.9928  -1.6007   0.9083  -3.3454   1.5790   0.7619   2.1381   6.4490   3.2019   11.790   5.0573 -5.341018 5.985646 
1 1 1  -32    5    1 o   38.957   2.0912   15.682   1.1195   18.426   2.1228   12.620   2.3685   42.712   2.4850   35.202   3.3641 7.509430 4.182414 
1 1 1  -32    5    2 o  126.818   1.8376  162.668   3.2861  160.091   6.8321  165.055   6.3314  125.787   2.7157  127.849   2.4761 -2.061165 3.675112 
1 1 1  -32    5    3 o   32.374   2.6457   11.133   1.1247   13.130   1.9845   8.5217   2.5958   36.019   2.7548   28.730   4.5176 7.288446 5.291327 
1 1 1  -32    5    4 o   46.758   1.8155   22.112   1.1957   22.499   2.2886   21.688   2.5037   47.213   2.4237   46.302   2.7036 0.9110374 3.630965 
1 1 1  -32    5    5 o   16.778   4.0520   2.5847   1.2180   1.0691   2.4207   4.1195   2.4515   13.967   5.6288   19.589   5.8301 -5.621808 8.103910 
1 1 1  -32    5    6 o   51.196   2.0297   26.514   1.4521   20.693   2.7249   33.156   3.1089   45.155   3.0172   57.238   2.7158 -12.08253 4.059435 
1 1 1  -32    5    7 o   35.442   2.5889   12.893   1.2879   12.008   2.6911   13.704   2.4699   34.212   3.9330   36.672   3.3676 -2.459904 5.177714 
1 1 1  -32    5    8 o   57.192   1.8967   33.347   1.5176   27.835   3.0382   38.848   3.0321   52.377   2.9003   62.007   2.4449 -9.629604 3.793354 
1 1 1  -32    5    9 o   62.553   1.6832   39.841   1.4719   44.885   2.8631   34.505   3.0290   66.719   2.1456   58.387   2.5939 8.332516 3.366319 
1 1 1  -32    5   10 o   22.638   3.8521   5.6486   1.2367   4.2332   2.5252   7.0072   2.4238   19.757   5.9246   25.519   4.9249 -5.761824 7.704237 
1 1 1  -32    5   11 o   41.424   2.6444   17.365   1.2014   18.285   4.0673   16.979   1.7050   41.813   4.8637   41.034   2.0775 0.7790718 5.288766 
1 1 1  -32    5   12 o   66.860   1.8430   45.483   1.6242   44.572   4.1042   46.080   2.6880   66.111   3.1040   67.608   1.9879 -1.497238 3.686004 
1 1 1  -32    5   13 o   40.913   1.8604   16.961   1.0420   17.228   2.4515   16.764   1.8125   41.104   2.9820   40.721   2.2255 0.3829308 3.720873 
1 1 1  -32    5   14 o   37.922   2.2242   14.778   1.1826   12.432   2.3409   17.172   2.3900   34.806   3.3628   41.038   2.9120 -6.232048 4.448341 
1 1 1  -32    5   15 o   43.367   2.0437   19.359   1.2365   22.828   2.4637   15.864   2.4822   47.385   2.5997   39.349   3.1541 8.035912 4.087371 
1 1 1  -32    5   16 f   45.760   1.6517   21.219   1.0665   22.125   2.2426   20.398   2.0337   46.670   2.4025   44.851   2.2672 1.819782 3.303366 
1 1 1  -32    5   17 o   16.979   3.8341   3.1156   1.0349   3.1979   2.1811   3.0413   1.9692   17.204   5.5659   16.753   5.2746 0.4511662 7.668183 
1 1 1  -32    5   18 f   43.427   1.8932   19.145   1.1485   20.518   2.5743   18.039   2.0736   44.755   2.8760   42.098   2.4628 2.657185 3.786424 
1 1 1  -32    5   19 f   15.560   3.8260   2.2919   1.0833   3.8185   2.2794   0.9093   2.0644   18.450   5.6484   12.669   5.1622 5.780851 7.652000 
1 1 1  -32    5   20 o   23.512   3.3956   6.0986   1.1098   7.2561   2.2241   4.9459   2.2149   26.146   4.2532   20.878   5.2944 5.267981 6.791231 
1 1 1  -32    5   21 o   23.010   2.8607   5.6722   0.9065   4.7831   1.7172   6.6662   1.9200   20.863   4.2629   25.158   3.8159 -4.294874 5.721303 
1 1 1  -32    5   22 o   11.072   3.1843   0.0507   0.7460  -1.2196   1.1397   2.4576   2.1596   6.7545   3.1874   15.389   5.5136 -8.634954 6.368614 
1 1 1  -32    5   23 o   44.750   2.0111   20.790   1.2672   22.807   2.5221   18.755   2.5467   47.022   2.6819   42.479   2.9976 4.542542 4.022177 
1 1 1  -32    5   24 o   39.317   2.3779   16.195   1.3062   12.663   2.4084   20.380   2.8539   34.589   3.4815   44.044   3.2398 -9.454742 4.755729 
1 1 1  -32    5   25 o   41.321   2.0907   17.829   1.2155   16.988   2.5283   18.607   2.3409   40.275   3.1387   42.367   2.7626 -2.091522 4.181352 
1 1 1  -32    5   26 o   13.970   2.9182   1.7944   0.7548  -0.3133   1.4408   4.1134   1.5852   8.9260   3.9756   19.013   4.2729 -10.08743 5.836327 
1 1 1  -32    5   27 o   64.800   1.9621   43.943   1.7929   44.108   3.7509   43.791   3.4345   64.789   2.8947   64.811   2.6496 -0.2160645E-01 3.924263 
1 1 1  -32    5   28 o   60.581   1.9676   38.707   1.6824   40.535   3.3208   36.830   3.4099   62.152   2.6715   59.009   2.8893 3.143276 3.935118 
1 1 1  -32    5   29 o   20.472   3.6158   5.1835   1.0414   4.3100   2.4883   5.8122   1.7910   18.354   5.9457   22.591   4.1164 -4.236588 7.231575 
1 1 1  -32    5   30 o   14.988   3.3506   1.9294   0.8680  -0.3594   1.3670   5.9105   2.3777   8.4767   3.8204   21.500   5.5056 -13.02324 6.701271 
1 1 1  -32    5   31 o   20.718   3.7305   5.5710   1.1315   4.1011   2.5037   6.7830   2.0644   17.520   5.9653   23.917   4.4814 -6.396957 7.461063 
1 1 1  -32    6    1 o   91.247   1.8156   84.124   2.3368   93.717   4.8323   75.141   4.5251   96.303   2.5089   86.190   2.6251 10.11350 3.631161 
1 1 1  -32    6    2 o   69.546   1.6244   48.693   1.5949   45.751   3.0505   51.917   3.3423   67.357   2.2644   71.734   2.3297 -4.377647 3.248839 
1 1 1  -32    6    3 o   40.736   2.2107   16.854   1.2700   16.749   2.4299   16.970   2.6604   40.630   2.9903   40.843   3.2568 -0.2128410 4.421418 
1 1 1  -32    6    4 o   82.321   1.6611   68.172   1.9280   76.093   4.0796   61.074   3.6557   86.842   2.3489   77.801   2.3494 9.040970 3.322180 
1 1 1  -32    6    5 o   23.364   3.8239   5.9468   1.2492   4.6264   2.4607   7.3083   2.5375   20.628   5.7513   26.100   5.0410 -5.471710 7.647818 
1 1 1  -32    6    6 o   28.101   2.5380   8.1304   0.9967   6.8659   2.0214   9.3604   1.9661   25.874   3.9063   30.328   3.2413 -4.454853 5.075914 
1 1 1  -32    6    7 o   16.327   3.6815   2.2525   1.0623   0.0983   1.8893   5.0196   2.4269   11.217   4.7808   21.436   5.5997 -10.21865 7.362978 
1 1 1  -32    6    8 o   63.409   1.7737   40.619   1.5785   40.096   2.9368   41.226   3.4130   63.017   2.3302   63.802   2.6747 -0.7851448 3.547349 
1 1 1  -32    6    9 o   52.687   1.9573   28.218   1.4436   27.279   3.1058   29.033   2.6972   51.803   2.9977   53.571   2.5174 -1.768192 3.914530 
1 1 1  -32    6   10 o   48.994   1.8264   24.337   1.2629   25.344   2.4791   23.292   2.5743   50.053   2.4765   47.935   2.6852 2.117531 3.652880 
1 1 1  -32    6   11 o   12.864   3.7294   0.3138   1.0996  -2.4207   3.3608   1.6435   1.6343   12.318   5.7115   13.410   4.7972 -1.092144 7.458817 
1 1 1  -32    6   12 o   70.319   2.1126   52.075   1.7296   45.466   5.0995   55.468   2.6173   66.404   3.8398   74.234   1.7629 -7.829842 4.225103 
1 1 1  -32    6   13 o   17.879   3.3469   3.3910   0.9854   5.6125   1.8463   0.8479   2.1135   22.920   4.1829   12.838   5.2259 10.08160 6.693767 
1 1 1  -32    6   14 o   32.974   1.9763   11.072   0.9216   11.185   1.8524   10.961   1.8340   33.141   2.7947   32.807   2.7951 0.3339920 3.952588 
1 1 1  -32    6   15 o   18.338   3.8770   3.6916   1.0825   3.7233   2.1228   3.6587   2.2088   18.404   5.4115   18.271   5.5535 0.1329441 7.754035 
1 1 1  -32    6   16 o   35.321   2.0327   12.932   0.9918   11.059   2.1228   14.574   1.8616   32.782   3.2376   37.859   2.4586 -5.076977 4.065344 
1 1 1  -32    6   17 o   33.412   1.9546   11.622   0.8972   14.251   1.7510   8.8596   1.8401   37.463   2.3371   29.361   3.1337 8.101900 3.909173 
1 1 1  -32    6   18 o   41.771   1.9756   18.023   1.1503   21.108   2.2733   14.862   2.3286   45.520   2.4970   38.022   3.0622 7.498512 3.951175 
1 1 1  -32    6   19 o   38.147   1.9332   14.970   1.0314   15.824   1.9446   14.005   2.1965   39.394   2.4681   36.900   2.9762 2.493904 3.866453 
1 1 1  -32    6   20 o   15.561   3.6131   2.4687   0.9537   1.2995   1.7818   3.8154   2.0521   12.735   4.9192   18.387   5.2933 -5.652211 7.226120 
1 1 1  -32    6   21 o   37.848   2.4403   15.306   1.2541   10.703   2.5252   19.848   2.4914   31.796   3.9709   43.899   2.8376 -12.10256 4.880557 
1 1 1  -32    6   22 o   12.952   3.7546   1.0147   1.1005   0.7434   2.1842   1.2902   2.2180   12.506   5.2257   13.398   5.3927 -0.8913479 7.509291 
1 1 1  -32    6   23 o   26.613   3.2817   7.9197   1.1898   6.8014   2.4637   8.9641   2.3009   24.283   5.2228   28.944   3.9748 -4.661119 6.563321 
1 1 1  -32    6   24 o   24.588   3.0783   6.8699   0.9672   7.6646   1.6466   5.7385   2.3439   27.088   3.0393   22.087   5.3541 5.001072 6.156589 
1 1 1  -32    6   25 o   15.921   3.9614   2.6753   1.1581   1.3793   2.3101   3.9782   2.3224   13.535   5.4806   18.307   5.7212 -4.772097 7.922716 
1 1 1  -32    6   26 o   16.080   3.6779   2.9914   0.9624   2.4484   2.3101   3.3792   1.6497   15.125   5.6633   17.035   4.6942 -1.909413 7.355832 
1 1 1  -32    6   27 o   64.893   1.8323   43.841   1.6801   46.528   3.4068   41.226   3.3147   66.899   2.5463   62.887   2.6354 4.012470 3.664557 
1 1 1  -32    6   28 o   50.171   2.0303   26.674   1.4254   21.489   2.7402   32.296   2.9706   44.902   3.0513   55.441   2.6791 -10.53869 4.060564 
1 1 1  -32    6   29 o   23.850   2.8496   6.4501   0.9216   7.7568   1.8340   5.1302   1.8524   26.797   3.4220   20.902   4.5575 5.895210 5.699214 
1 1 1  -32    6   30 o   12.244   3.5664   1.1902   0.9933   1.3885   1.7910   0.9431   2.2303   12.263   4.8803   12.226   5.2020 0.3745937E-01 7.132830 
1 1 1  -32    6   31 o   18.847   3.8446   4.5135   1.0840   6.1379   2.4545   3.2287   1.9415   21.694   5.6151   16.000   5.2530 5.693565 7.689174 
1 1 1  -32    7    1 o   18.196   3.8429   3.4986   1.0393   3.2717   1.7910   3.8123   2.4760   17.469   4.9183   18.923   5.9061 -1.453518 7.685846 
1 1 1  -32    7    2 f   60.379   1.7753   36.828   1.5153   35.589   2.9645   38.123   3.0996   59.344   2.4977   61.414   2.5236 -2.069977 3.550651 
1 1 1  -32    7    3 o   26.076   2.9591   7.3315   1.0157   4.4698   1.9937   10.303   2.0705   20.335   4.9434   31.817   3.2538 -11.48201 5.918127 
1 1 1  -32    7    4 o   43.819   2.2761   19.539   1.4098   19.344   2.8600   19.728   2.7802   43.589   3.2807   44.049   3.1558 -0.4598236 4.552135 
1 1 1  -32    7    5 o   54.304   1.9354   29.885   1.4833   29.258   3.0536   30.477   2.8846   53.722   2.8420   54.885   2.6279 -1.162235 3.870738 
1 1 1  -32    7    6 o   99.365   1.7928   99.832   2.5189   96.903   4.9981  102.808   5.0780   97.888   2.5530  100.841   2.5178 -2.953522 3.585689 
1 1 1  -32    7    7 o   30.738   3.0714   9.7838   1.3292   8.6077   2.6235   10.992   2.6941   28.813   4.5526   32.664   4.1241 -3.850525 6.142807 
1 1 1  -32    7    8 o   39.430   2.3575   15.851   1.3088   18.205   2.7279   13.680   2.5160   42.267   3.2270   36.593   3.4377 5.673729 4.715063 
1 1 1  -32    7    9 o   28.416   3.3086   8.5211   1.2956   7.4742   2.5283   9.6215   2.6573   26.352   4.9786   30.480   4.3590 -4.128069 6.617211 
1 1 1  -32    7   10 o   63.338   1.7588   40.499   1.5720   37.291   2.9952   44.043   3.3085   60.710   2.4668   65.965   2.5078 -5.255001 3.517677 
1 1 1  -32    7   11 o   35.751   2.2811   12.319   1.0360   16.042   3.0351   10.389   1.5729   39.464   3.8454   32.037   2.4547 7.426968 4.562122 
1 1 1  -32    7   12 o   72.894   2.1203   56.137   1.7567   48.811   5.3422   59.726   2.6173   68.747   3.8854   77.041   1.6987 -8.294640 4.240513 
1 1 1  -32    7   13 o   49.908   1.5839   25.121   1.1131   23.842   2.0859   26.585   2.3869   48.572   2.1472   51.243   2.3290 -2.671101 3.167785 
1 1 1  -32    7   14 o   33.347   2.0338   11.472   0.9253   10.414   2.1074   12.300   1.6497   31.856   3.3077   34.839   2.3676 -2.982492 4.067681 
1 1 1  -32    7   15 o   60.106   1.5686   36.666   1.3294   39.663   2.6481   33.645   2.6696   62.612   2.1146   57.600   2.3173 5.012417 3.137158 
1 1 1  -32    7   16 o   10.516   3.0608   0.4705   0.7265   0.5253   1.3117   0.4024   1.6282   10.183   4.1271   10.850   4.5212 -0.6671534 6.121647 
1 1 1  -32    7   17 o   16.175   3.4669   2.6204   0.9017   1.1397   1.5882   4.5650   2.0859   12.113   4.6520   20.236   5.1417 -8.122971 6.933805 
1 1 1  -32    7   18 o   8.7382   2.7990  -0.6690   0.7125  -0.9738   1.2257  -0.2458   1.7019   7.4362   3.4484   10.040   4.4098 -2.603921 5.598025 
1 1 1  -32    7   19 o   12.863   3.5514   1.1548   0.9548   0.3963   1.8647   1.9507   1.9569   11.397   4.7985   14.328   5.2370 -2.931884 7.102880 
1 1 1  -32    7   20 o   19.578   3.7684   4.3225   1.0667   5.0842   2.3316   3.6803   1.9661   21.080   5.4805   18.076   5.1738 3.003538 7.536808 
1 1 1  -32    7   21 o   19.086   3.3979   3.7973   0.9393   7.0226   2.3808   1.6957   1.5514   25.033   4.9309   13.138   4.6765 11.89452 6.795849 
1 1 1  -32    7   22 o   19.422   3.1894   4.2454   0.8607   4.6356   1.6957   3.8431   1.7480   20.428   4.2872   18.416   4.7233 2.012619 6.378882 
1 1 1  -32    7   23 o   67.350   1.6603   46.438   1.5736   45.588   2.9614   47.401   3.3577   66.782   2.2172   67.918   2.4719 -1.135674 3.320587 
1 1 1  -32    7   24 o   21.490   3.8870   5.4768   1.1972   4.4698   2.3716   6.5034   2.4177   19.360   5.7285   23.620   5.2553 -4.259609 7.773914 
1 1 1  -32    7   25 o   24.621   3.2866   6.8175   1.1166   7.0656   2.1504   6.5495   2.3224   25.466   4.2222   23.775   5.0378 1.690136 6.573131 
1 1 1  -32    7   26 o   29.537   2.8993   9.6069   1.2019   8.3896   2.4084   10.820   2.3992   27.474   4.3831   31.599   3.7964 -4.124342 5.798625 
1 1 1  -32    7   27 o   39.658   2.1713   16.791   1.1681   15.593   2.7064   17.701   2.0552   38.027   3.5586   41.288   2.4888 -3.261898 4.342549 
1 1 1  -32    7   28 o   46.935   1.9563   22.990   1.2749   20.939   2.2456   25.685   2.9491   44.757   2.5087   49.113   3.0024 -4.356079 3.912520 
1 1 1  -32    7   29 o   8.8900   2.8688  -0.7753   0.8162  -1.6620   1.8524  -0.0768   1.4592   8.5548   4.0476   9.2252   4.0665 -0.6704435 5.737514 
1 1 1  -32    7   30 o   27.666   3.5291   9.2711   1.3271   6.3928   2.5068   12.509   2.8201   22.261   5.6249   33.071   4.2637 -10.80956 7.058226 
1 1 1  -32    7   31 o   26.516   2.8459   8.0862   1.0307   8.9149   2.0091   7.2131   2.1166   28.389   3.5385   24.642   4.4583 3.747200 5.691881 
1 1 1  -32    8    1 o   50.781   1.7436   25.760   1.2302   28.981   2.8477   23.310   2.1658   53.497   2.6616   48.064   2.2530 5.433685 3.487115 
1 1 1  -32    8    2 o   25.978   3.0424   7.2024   1.0526   6.0795   2.3163   8.1377   1.9292   23.717   5.0354   28.239   3.4159 -4.521904 6.084712 
1 1 1  -32    8    3 o   19.552   4.0640   4.1335   1.1996   3.8891   2.4637   4.3653   2.3378   19.067   5.8795   20.038   5.6120 -0.9710770 8.127940 
1 1 1  -32    8    4 f   15.853   3.5069   2.5469   0.9135   1.4838   1.8954   3.5359   1.7633   13.589   5.1215   18.117   4.7920 -4.528114 7.013792 
1 1 1  -32    8    5 o   46.908   1.9574   22.099   1.2835   17.492   2.3409   27.691   2.8416   41.534   2.8180   52.283   2.7175 -10.74932 3.914873 
1 1 1  -32    8    6 o   12.922   3.8154  -0.3022   1.2807   1.9692   2.5190  -2.6511   2.6051   15.532   5.8894   10.312   4.8521 5.220244 7.630720 
1 1 1  -32    8    7 o   14.957   3.9419   1.7207   1.1573   2.9553   2.3777   0.5499   2.2548   17.120   5.8133   12.794   5.3253 4.326836 7.883715 
1 1 1  -32    8    8 o   22.350   3.5341   5.3499   1.2327   9.4034   2.5252   1.4838   2.4084   30.176   4.1841   14.525   5.6967 15.65115 7.068163 
1 1 1  -32    8    9 o   54.190   1.9210   29.802   1.4707   28.447   2.9553   31.144   2.9276   52.942   2.7910   55.438   2.6404 -2.495831 3.842091 
1 1 1  -32    8   10 o   23.239   3.8964   5.9813   1.2864   4.1687   2.5774   7.7875   2.5682   19.596   6.0077   26.882   4.9633 -7.285700 7.792756 
1 1 1  -32    8   11 o   13.902   3.5419   0.9948   1.0689  -2.1934   2.7218   3.0566   1.7603   10.940   5.0985   16.864   4.9180 -5.923223 7.083900 
1 1 1  -32    8   12 o   33.671   3.3866   11.628   1.1634   13.139   4.1748   11.044   1.6128   34.329   6.3173   33.013   2.4427 1.315979 6.773106 
1 1 1  -32    8   13 o   25.406   2.8750   6.6993   1.0323   6.3652   2.0152   7.0502   2.1166   24.756   4.0702   26.056   4.0616 -1.300194 5.750033 
1 1 1  -32    8   14 o   35.340   2.1567   12.427   1.0441   17.937   2.5037   8.4849   1.7910   41.894   2.9881   28.787   3.1107 13.10642 4.313423 
1 1 1  -32    8   15 o   9.4414   3.0392  -0.9497   0.8931  -0.8847   1.8432  -1.0107   1.7326   9.6836   4.3954   9.1993   4.1986 0.4842243 6.078456 
1 1 1  -32    8   16 o   16.203   3.3354   2.7962   0.8010   3.6372   1.8493   2.1535   1.4131   18.143   4.9572   14.263   4.4638 3.879697 6.670848 
1 1 1  -32    8   17 o   58.078   1.7303   34.112   1.4103   37.303   3.1058   31.457   2.5835   60.501   2.5667   55.654   2.3211 4.847569 3.460550 
1 1 1  -32    8   18 o   23.784   3.2561   6.3989   1.0443   4.0673   2.2272   8.4572   1.9661   19.010   5.5282   28.558   3.4423 -9.548409 6.512290 
1 1 1  -32    8   19 o   50.241   1.9088   25.816   1.3543   27.842   2.8170   23.940   2.6081   52.136   2.7016   48.347   2.6973 3.788864 3.817631 
1 1 1  -32    8   20 o   22.267   2.8950   5.3411   0.8887   5.6248   1.7295   5.0411   1.8278   23.150   3.7355   21.383   4.4239 1.766872 5.790029 
1 1 1  -32    8   21 o   28.529   2.2366   8.4447   0.8933   10.343   1.8954   6.7523   1.6896   31.613   2.9979   25.445   3.3201 6.168047 4.473284 
1 1 1  -32    8   22 o   16.567   3.5588   3.0909   0.9250   2.3685   2.1688   3.6280   1.6128   15.183   5.5168   17.951   4.4973 -2.768427 7.117663 
1 1 1  -32    8   23 o   37.423   2.1082   14.581   1.1108   12.644   2.1504   16.650   2.2979   34.798   3.0898   40.049   2.8688 -5.250668 4.216305 
1 1 1  -32    8   24 o   47.031   1.6065   22.642   1.0674   24.266   2.1995   21.111   2.0736   48.674   2.2595   45.388   2.2843 3.286209 3.212999 
1 1 1  -32    8   25 o   36.194   2.5864   14.410   1.2408   11.465   2.8262   16.715   2.2118   32.290   4.3763   40.099   2.7580 -7.808254 5.172862 
1 1 1  -32    8   26 o   21.143   3.3405   5.2044   1.0364   2.7802   1.9876   7.8459   2.1658   15.535   5.3150   26.751   4.0481 -11.21552 6.681034 
1 1 1  -32    8   27 o   48.815   1.8417   24.897   1.2672   22.764   2.5436   27.015   2.5252   46.630   2.7274   51.000   2.4757 -4.369911 3.683437 
1 1 1  -32    8   28 f   33.838   2.8010   12.761   1.3363   11.747   2.6757   13.772   2.6696   32.338   4.1371   35.338   3.7772 -3.000134 5.602046 
1 1 1  -32    8   29 o   12.842   3.4629   1.4263   0.9473   2.5866   1.7418   0.0430   2.0767   14.799   4.9756   10.885   4.8177 3.913777 6.925828 
1 1 1  -32    8   30 o   18.718   3.4597   4.3167   0.9277   4.5681   1.8401   4.0612   1.8708   19.355   4.7766   18.081   5.0062 1.273525 6.919394 
1 1 1  -32    8   31 o   18.793   4.1321   4.8031   1.2408   4.0243   2.6481   5.4897   2.3347   17.162   6.1097   20.425   5.5651 -3.263420 8.264288 
1 1 1  -32    9    1 o   51.335   1.7537   26.461   1.2647   23.519   2.3224   29.980   2.7771   48.241   2.4071   54.429   2.5511 -6.188705 3.507478 
1 1 1  -32    9    2 o   16.096   3.4799   2.5743   0.9102   4.1288   1.9692   1.2380   1.6927   19.511   5.0186   12.681   4.8220 6.829619 6.959785 
1 1 1  -32    9    3 o   68.155   1.7065   46.795   1.6044   48.074   3.7110   45.822   2.8262   68.885   2.6936   67.425   2.0958 1.460159 3.412932 
1 1 1  -32    9    4 o   69.328   1.6417   48.649   1.6039   45.146   3.2625   52.037   3.1549   66.832   2.4408   71.824   2.1963 -4.992035 3.283496 
1 1 1  -32    9    5 f   34.896   2.6175   12.476   1.2912   12.979   2.6358   11.993   2.5313   35.585   3.7035   34.207   3.7000 1.377705 5.235089 
1 1 1  -32    9    6 o   78.288   1.6016   61.889   1.7716   65.682   3.5789   58.171   3.5082   80.680   2.2180   75.897   2.3112 4.782288 3.203249 
1 1 1  -32    9    7 o   15.111   3.9738   1.9666   1.1333   2.0337   2.3009   1.9016   2.2333   15.283   5.6659   14.939   5.5733 0.3440962 7.947623 
1 1 1  -32    9    8 o   59.280   1.8801   35.454   1.5688   40.738   3.3638   30.837   2.9399   63.401   2.6528   55.158   2.6650 8.243488 3.760261 
1 1 1  -32    9    9 o   26.485   2.9023   7.3368   1.0104   7.2960   1.7265   7.3943   2.4361   26.738   3.2284   26.231   4.8240 0.5068417 5.804632 
1 1 1  -32    9   10 o  106.332   2.3761  116.499   3.3827  111.231   8.1961  120.201   5.7600  103.811   3.9476  108.853   2.6458 -5.042587 4.752240 
1 1 1  -32    9   11 o   45.676   2.3879   22.274   1.3082   18.530   3.6280   24.386   2.0459   42.202   4.2984   49.149   2.0814 -6.946922 4.775772 
1 1 1  -32    9   12 o   29.656   3.8916   9.3700   1.0963   9.9502   4.3254   9.1730   1.4684   29.229   7.3907   30.082   2.4407 -0.8533325 7.783234 
1 1 1  -32    9   13 o   31.865   2.3542   10.421   1.0599   10.393   2.0675   10.451   2.1750   31.841   3.2466   31.890   3.4102 -0.4899597E-01 4.708453 
1 1 1  -32    9   14 o   10.586   3.1688  -0.1406   0.7176   1.7633   2.2088  -1.0568   1.0629   14.493   5.5091   6.6793   3.1328 7.813866 6.337595 
1 1 1  -32    9   15 o   73.363   1.5772   54.731   1.6193   44.068   3.1304   66.159   3.3546   65.869   2.3762   80.856   2.0744 -14.98704 3.154308 
1 1 1  -32    9   16 o   35.825   2.0409   13.240   1.0214   11.425   2.1012   14.958   1.9876   33.336   3.1516   38.313   2.5939 -4.976482 4.081759 
1 1 1  -32    9   17 o   19.826   3.0075   4.2435   0.8383   5.4098   1.7142   3.1273   1.6404   22.785   3.7616   16.867   4.6937 5.918192 6.015007 
1 1 1  -32    9   18 o   46.000   1.7944   21.654   1.1625   23.384   2.2917   19.873   2.3593   47.922   2.3911   44.078   2.6763 3.843887 3.588836 
1 1 1  -32    9   19 o   26.960   2.5949   7.8024   0.9346   9.8703   1.8739   5.7446   1.8647   30.940   3.0283   22.979   4.2146 7.960394 5.189766 
1 1 1  -32    9   20 o   51.761   1.6406   27.081   1.1738   29.264   2.7371   25.442   2.0552   53.463   2.5598   50.059   2.0528 3.404758 3.281250 
1 1 1  -32    9   21 o   45.017   2.0638   20.957   1.3101   20.951   2.7371   20.963   2.5129   44.945   3.0450   45.089   2.7866 -0.1446953 4.127606 
1 1 1  -32    9   22 o   14.724   3.6643   2.1663   0.9323   1.3394   1.6036   3.3147   2.2272   12.367   4.6961   17.082   5.6263 -4.714376 7.328623 
1 1 1  -32    9   23 o   37.623   2.0946   14.772   1.1106   15.523   2.1688   13.984   2.2764   38.683   2.8033   36.563   3.1130 2.120842 4.189157 
1 1 1  -32    9   24 o   57.290   2.4703   33.847   1.5692   37.018   5.2593   32.499   2.2364   58.093   4.5266   56.487   1.9796 1.606087 4.940547 
1 1 1  -32    9   25 o   16.479   3.5623   3.1613   0.9070   3.1949   1.8033   3.1273   1.8248   16.563   5.0146   16.395   5.0609 0.1683025 7.124508 
1 1 1  -32    9   26 o   22.348   3.4366   5.8123   1.0455   5.2654   1.8954   6.4850   2.3316   21.334   4.5744   23.361   5.1300 -2.026798 6.873264 
1 1 1  -32    9   27 o   32.992   2.9805   12.265   1.2918   7.7998   2.4084   17.431   2.7863   25.769   4.8511   40.215   3.4642 -14.44584 5.961048 
1 1 1  -32    9   28 o   37.260   2.1955   14.876   1.1453   12.251   2.2395   17.624   2.3439   33.712   3.3215   40.808   2.8719 -7.096504 4.390915 
1 1 1  -32    9   29 o   24.829   3.7942   7.6831   1.2949   7.0687   2.6511   8.2698   2.5313   23.509   5.6914   26.150   5.0190 -2.641571 7.588325 
1 1 1  -32    9   30 f   17.683   3.6043   3.9401   0.9656   3.2778   2.3224   4.4114   1.6527   16.086   5.7222   19.280   4.3841 -3.193892 7.208586 
1 1 1  -32    9   31 o   19.098   3.8591   4.6133   1.1251   2.5129   1.9415   7.5080   2.6757   14.366   5.2197   23.830   5.6855 -9.463806 7.718183 
1 1 1  -32   10    1 o   26.925   3.4199   7.7649   1.2561   6.5341   2.5897   8.9242   2.4392   24.450   5.4383   29.400   4.1483 -4.950266 6.839837 
1 1 1  -32   10    2 o   57.380   1.8856   33.266   1.4918   34.121   3.4529   32.615   2.6266   57.934   2.9801   56.827   2.3110 1.107014 3.771149 
1 1 1  -32   10    3 o   42.148   1.9677   18.655   1.1134   13.342   2.3685   23.369   2.1012   36.167   3.2744   48.128   2.1830 -11.96109 3.935367 
1 1 1  -32   10    4 o   82.080   1.6353   67.975   1.8960   70.527   3.9352   65.603   3.6587   83.550   2.3550   80.609   2.2694 2.940193 3.270541 
1 1 1  -32   10    5 o  103.947   1.6696  108.828   2.4289  113.381   5.3637  105.059   4.4390  105.846   2.5337  102.047   2.1750 3.798805 3.339221 
1 1 1  -32   10    6 f   36.202   2.6076   13.450   1.3340   14.033   2.6665   12.866   2.6696   37.009   3.6025   35.395   3.7711 1.613354 5.215279 
1 1 1  -32   10    7 o   66.312   1.6793   44.401   1.5732   42.397   3.0382   46.553   3.2625   64.771   2.3453   67.854   2.4040 -3.082756 3.358571 
1 1 1  -32   10    8 o   39.556   2.4432   16.003   1.3580   18.865   2.8477   13.394   2.5958   42.972   3.3135   36.141   3.5912 6.830326 4.886345 
1 1 1  -32   10    9 o   19.455   3.9886   4.1316   1.1712   4.7493   2.2825   3.4806   2.4054   20.789   5.4305   18.120   5.8433 2.668880 7.977176 
1 1 1  -32   10   10 o   19.715   3.9721   4.2511   1.1980   2.1688   3.3116   5.4313   1.8770   16.911   6.6657   22.518   4.3219 -5.606972 7.944174 
1 1 1  -32   10   11 o   28.218   3.8481   7.8667   1.2183   11.121   4.1933   6.5341   1.7172   31.203   6.9031   25.234   3.4027 5.969213 7.696177 
1 1 1  -32   10   12 o   33.481   3.5182   13.138   1.1489   9.4495   3.7847   14.746   1.6497   28.771   6.6968   38.192   2.1597 -9.421568 7.036392 
1 1 1  -32   10   13 o   32.835   2.3458   11.002   1.0828   12.463   2.3654   9.7690   1.9968   34.811   3.3976   30.859   3.2353 3.951429 4.691594 
1 1 1  -32   10   14 f   34.639   2.2685   12.392   1.0951   11.634   2.3685   13.044   2.0367   33.550   3.5298   35.727   2.8504 -2.177372 4.536991 
1 1 1  -32   10   15 o   18.888   2.7289   3.5858   0.8931   8.1531   1.8831  -0.5345   1.6988   28.114   3.3490   9.6612   4.3096 18.45322 5.457888 
1 1 1  -32   10   16 o   34.315   2.0570   11.587   0.9617   8.0794   1.6036   16.841   2.4023   28.099   2.8535   40.531   2.9635 -12.43244 4.113996 
1 1 1  -32   10   17 o   52.350   1.6902   27.911   1.2495   26.327   2.5068   29.485   2.4914   50.839   2.4654   53.861   2.3128 -3.021839 3.380380 
1 1 1  -32   10   18 o   47.681   1.5903   23.096   1.0704   23.519   2.2303   22.705   2.0582   48.076   2.3195   47.286   2.1764 0.7905388 3.180688 
1 1 1  -32   10   19 o   64.730   1.6775   42.721   1.5349   42.424   3.1181   43.008   3.0228   64.485   2.4177   64.975   2.3262 -0.4899597 3.355040 
1 1 1  -32   10   20 o   15.906   3.3889   2.1267   1.0375  -0.9247   2.0183   5.3545   2.1350   10.044   4.5698   21.767   5.0057 -11.72306 6.777889 
1 1 1  -32   10   21 o   59.935   1.7612   36.891   1.4898   34.652   3.0013   39.097   2.9583   58.070   2.5842   61.801   2.3934 -3.730389 3.522336 
1 1 1  -32   10   22 o   53.732   1.7804   29.639   1.3507   30.969   2.8232   28.419   2.5897   54.854   2.5733   52.611   2.4612 2.242912 3.560827 
1 1 1  -32   10   23 o   44.085   1.9699   20.218   1.2226   18.321   2.4668   22.082   2.4238   41.938   2.9410   46.231   2.6214 -4.293438 3.939724 
1 1 1  -32   10   24 o   42.181   2.0984   18.392   1.2415   15.351   2.2764   22.042   2.7310   38.378   2.9657   45.985   2.9695 -7.606960 4.196814 
1 1 1  -32   10   25 o   14.287   3.6267   1.8865   0.9576   0.4547   1.6497   3.8676   2.2825   10.680   4.5058   17.895   5.6843 -7.215250 7.253463 
1 1 1  -32   10   26 o   51.680   1.8543   27.501   1.3050   29.909   3.1703   25.817   2.2180   53.286   2.9748   50.075   2.2146 3.210297 3.708670 
1 1 1  -32   10   27 o   22.962   3.2971   6.1838   1.0303   6.6324   1.8616   5.6279   2.3071   24.591   3.7851   21.333   5.3998 3.258720 6.594292 
1 1 1  -32   10   28 o   20.228   4.0823   5.2454   1.2603   4.0182   2.5835   6.4143   2.4607   17.734   6.0597   22.723   5.4718 -4.989401 8.164585 
1 1 1  -32   10   29 o   23.796   2.9357   6.4963   0.9572   6.1317   2.0060   6.8291   1.8309   22.731   4.5732   24.860   3.6824 -2.129274 5.871469 
1 1 1  -32   10   30 o   13.226   3.3937   1.1934   0.8503  -0.7127   1.3363   4.5281   2.3378   7.9030   3.6402   18.549   5.7288 -10.64580 6.787498 
1 1 1  -32   11    1 o   91.417   1.6623   84.047   2.1220   89.082   4.7524   79.986   3.8339   93.799   2.5333   89.034   2.1530 4.765312 3.324600 
1 1 1  -32   11    2 o   27.917   3.0765   8.0663   1.2105   8.3159   2.5620   7.8428   2.2948   28.284   4.5291   27.549   4.1649 0.7354298 6.153013 
1 1 1  -32   11    3 o   27.258   3.1580   7.8596   1.1709   9.8611   2.4392   6.0119   2.2518   30.945   3.9411   23.572   4.9355 7.373499 6.315948 
1 1 1  -32   11    4 o   12.052   3.3740   0.8839   0.8569   0.5868   1.8401   1.1428   1.6036   11.825   4.8552   12.279   4.6863 -0.4537230 6.747947 
1 1 1  -32   11    5 o   42.437   2.1702   18.146   1.2692   19.821   2.9952   16.914   2.2026   44.032   3.4012   40.842   2.6965 3.189926 4.340443 
1 1 1  -32   11    6 o   31.271   2.5970   9.9387   1.1383   11.628   2.5375   8.5647   2.0644   33.635   3.7721   28.908   3.5706 4.727102 5.194042 
1 1 1  -32   11    7 o   52.710   1.9487   28.200   1.4488   31.384   2.9829   25.193   2.8170   55.623   2.6814   49.797   2.8285 5.826260 3.897450 
1 1 1  -32   11    8 o   86.281   1.7668   74.945   2.1375   81.675   4.7278   69.390   3.9014   89.734   2.6343   82.828   2.3551 6.905907 3.533618 
1 1 1  -32   11    9 o   19.235   3.8568   3.9695   1.1188   2.6696   2.0736   5.4927   2.4299   16.167   5.4288   22.303   5.4796 -6.135878 7.713512 
1 1 1  -32   11   10 o   46.464   2.2032   22.033   1.2758   22.149   3.5727   21.968   1.9845   46.294   3.8587   46.633   2.1278 -0.3387222 4.406483 
1 1 1  -32   11   11 f   32.177   3.6250   11.449   1.2609   10.248   3.9352   12.015   1.8555   29.981   6.7288   34.373   2.6991 -4.391962 7.249971 
1 1 1  -32   11   12 o   13.959   3.8527   0.7326   1.1663  -3.1058   3.8277   2.4146   1.6773   12.727   5.9651   15.191   4.8776 -2.463470 7.705416 
1 1 1  -32   11   13 o   37.339   1.9872   13.894   1.0182   16.788   2.4883   11.889   1.7234   40.480   3.0735   34.199   2.5197 6.280815 3.974344 
1 1 1  -32   11   14 o   29.260   2.7281   9.4547   1.0101   13.056   1.9722   5.6740   2.0705   35.757   2.7578   22.762   4.7078 12.99504 5.456128 
1 1 1  -32   11   15 o   46.483   1.5351   21.871   1.0041   18.690   1.9231   25.347   2.1012   42.929   2.2398   50.036   2.0997 -7.106388 3.070128 
1 1 1  -32   11   16 o   55.881   1.5356   31.645   1.2129   30.130   2.3747   33.227   2.4791   54.512   2.1781   57.249   2.1652 -2.737347 3.071184 
1 1 1  -32   11   17 o   14.662   3.2097   2.2812   0.7559   1.5944   1.6251   2.8785   1.4131   13.116   4.7745   16.208   4.2911 -3.092267 6.419423 
1 1 1  -32   11   18 o   44.806   2.0422   20.891   1.2678   17.679   2.6696   23.796   2.4146   41.333   3.2293   48.279   2.5007 -6.946190 4.084357 
1 1 1  -32   11   19 o   12.285   3.5514   0.6685   0.9503   1.9784   2.3593  -0.2150   1.5913   14.866   5.6812   9.7038   4.2631 5.162430 7.102818 
1 1 1  -32   11   20 o   41.464   1.9469   18.026   1.1078   21.175   2.0982   14.503   2.3470   45.552   2.3031   37.377   3.1397 8.174973 3.893801 
1 1 1  -32   11   21 o   12.535   3.2623   1.4552   0.7687   1.7910   1.5206   1.1121   1.5544   13.256   4.6387   11.815   4.5883 1.440855 6.524510 
1 1 1  -32   11   22 o   43.433   1.8796   19.679   1.0819   18.377   2.6511   20.576   1.8278   41.925   3.1617   44.940   2.0336 -3.014854 3.759274 
1 1 1  -32   11   23 o   26.065   2.7092   7.5310   0.9228   5.9412   2.0244   8.8627   1.6957   22.944   4.5739   29.186   2.9050 -6.242535 5.418442 
1 1 1  -32   11   24 o   48.585   1.8176   24.465   1.2423   22.174   2.5221   26.690   2.4484   46.238   2.7273   50.933   2.4036 -4.694397 3.635277 
1 1 1  -32   11   25 o   26.876   3.2334   8.3635   1.1574   5.5880   2.3071   11.158   2.3224   21.533   5.3694   32.219   3.6041 -10.68625 6.466803 
1 1 1  -32   11   26 o   18.675   3.8704   4.2480   1.0765   4.0212   1.9384   4.5312   2.4207   18.302   5.1052   19.048   5.8187 -0.7461376 7.740783 
1 1 1  -32   11   27 o   20.818   3.5863   5.1634   1.0346   6.9734   2.4269   3.8185   1.8033   23.887   5.2236   17.749   4.9152 6.138660 7.172522 
1 1 1  -32   11   28 o   47.849   2.1184   24.247   1.4295   23.055   2.7095   25.577   3.0259   46.693   2.9014   49.005   3.0874 -2.311825 4.236743 
1 1 1  -32   11   29 o   32.124   2.8914   11.706   1.2936   9.2559   2.5098   14.312   2.6696   28.315   4.4320   35.932   3.7147 -7.617193 5.782865 
1 1 1  -32   11   30 o   21.967   3.6530   5.9045   1.0737   5.1179   1.7879   7.0871   2.6880   20.720   4.4428   23.215   5.8000 -2.495434 7.306059 
1 1 1  -32   12    1 o   56.938   1.7072   32.281   1.3503   38.028   3.1519   27.974   2.3624   61.255   2.5727   52.620   2.2447 8.634613 3.414351 
1 1 1  -32   12    2 o   87.527   1.7526   77.319   2.1610   82.342   4.6264   72.917   4.0550   90.148   2.5660   84.906   2.3879 5.241638 3.505242 
1 1 1  -32   12    3 o   63.388   1.7290   40.834   1.5383   37.635   3.2010   43.794   2.9614   60.929   2.6268   65.846   2.2487 -4.916615 3.457903 
1 1 1  -32   12    4 o   19.249   4.1506   4.0127   1.2347   3.7048   2.5405   4.3039   2.4023   18.660   6.0041   19.838   5.7325 -1.177307 8.301210 
1 1 1  -32   12    5 o   34.948   2.3295   12.538   1.1410   13.388   2.1780   11.603   2.3962   36.261   3.0033   33.636   3.5619 2.625446 4.659074 
1 1 1  -32   12    6 o   40.415   2.2039   16.818   1.2252   15.375   2.7371   17.987   2.2180   38.719   3.5347   42.112   2.6334 -3.393623 4.407818 
1 1 1  -32   12    7 o   42.475   2.0994   18.351   1.2555   18.847   2.6757   17.913   2.3654   42.977   3.1130   41.974   2.8177 1.002407 4.198847 
1 1 1  -32   12    8 o   14.922   3.9718   1.7780   1.1482   0.9155   2.1012   2.8170   2.5313   12.932   5.2308   16.913   5.9782 -3.981014 7.943566 
1 1 1  -32   12    9 o   12.345   3.7211   0.2156   1.1447  -0.0645   2.4054   0.4700   2.1842   12.255   5.3121   12.434   5.2124 -0.1795549 7.442235 
1 1 1  -32   12   10 o   63.745   2.1574   41.658   1.6172   41.045   4.8968   41.960   2.4146   62.975   3.8879   64.516   1.8713 -1.541431 4.314798 
1 1 1  -32   12   11 o   24.165   4.2019   6.0772   1.2084   7.4219   4.0950   5.5142   1.7142   25.223   7.5408   23.106   3.7094 2.117220 8.403729 
1 1 1  -32   12   12 o   32.593   2.6082   11.333   1.0976   9.4310   2.7003   12.635   1.8493   29.947   4.5085   35.239   2.6240 -5.292444 5.216494 
1 1 1  -32   12   13 o   15.967   2.6127   2.3699   0.7349  -0.3133   1.3701   5.4743   1.5852   8.9073   3.9316   23.027   3.4419 -14.11985 5.225312 
1 1 1  -32   12   14 o   36.045   2.0555   13.309   1.0468   13.876   2.0828   12.736   2.1043   36.839   2.8269   35.250   2.9849 1.589748 4.111049 
1 1 1  -32   12   15 o   14.615   2.8869   1.5907   0.8127   4.7647   1.7418  -1.1858   1.5237   20.937   4.3073   8.2921   3.8452 12.64491 5.773891 
1 1 1  -32   12   16 o   13.887   3.0893   2.0256   0.6709   2.3224   1.4776   1.7787   1.2288   14.720   4.5562   13.055   4.1731 1.664762 6.178514 
1 1 1  -32   12   17 o   10.766   3.2861   0.0171   0.9099   0.3686   1.9354  -0.2949   1.7172   11.534   4.8739   9.9991   4.4090 1.534534 6.572248 
1 1 1  -32   12   18 o   64.243   1.6860   42.138   1.5275   38.253   3.0351   46.074   3.0751   61.208   2.4794   67.279   2.2853 -6.071018 3.371949 
1 1 1  -32   12   19 o   31.248   2.0702   10.070   0.9141   10.135   1.8739   10.009   1.7848   31.325   2.9911   31.172   2.8629 0.1537457 4.140372 
1 1 1  -32   12   20 o   25.140   2.8292   6.7584   0.9768   5.5880   1.8094   8.1316   2.1228   22.570   4.1649   27.709   3.8304 -5.139833 5.658479 
1 1 1  -32   12   21 o   15.496   3.9706   2.4917   1.1283   2.1289   2.3409   2.8293   2.1780   14.920   5.6714   16.072   5.5584 -1.151843 7.941128 
1 1 1  -32   12   22 o   24.209   3.1436   6.5421   1.0429   5.3268   2.0890   7.7537   2.0828   21.508   4.9550   26.910   3.8699 -5.402561 6.287158 
1 1 1  -32   12   23 o   41.508   2.0186   17.863   1.1816   18.632   2.4975   17.172   2.2426   42.301   2.9521   40.716   2.7539 1.585537 4.037185 
1 1 1  -32   12   24 o   41.858   2.2023   18.387   1.3018   17.384   2.5006   19.476   2.7156   40.696   3.0723   43.019   3.1563 -2.322739 4.404679 
1 1 1  -32   12   25 o   40.121   1.8689   16.832   1.0528   14.816   2.1258   18.810   2.0859   37.617   2.8256   42.625   2.4468 -5.007809 3.737753 
1 1 1  -32   12   26 o   14.077   3.5953   1.8186   0.9364   3.9629   2.3009   0.3471   1.5790   17.896   5.7095   10.258   4.3712 7.638034 7.190664 
1 1 1  -32   12   27 o   50.355   2.0585   26.888   1.4648   25.836   2.8447   28.004   3.0198   49.371   2.8809   51.340   2.9409 -1.969448 4.116909 
1 1 1  -32   12   28 o   17.265   3.3488   3.1387   1.0544  -0.2120   1.9876   6.9243   2.2456   10.393   4.6480   24.138   4.8223 -13.74493 6.697621 
1 1 1  -32   12   29 o   34.728   2.5738   13.234   1.2549   11.892   2.2979   14.850   2.7648   32.935   3.4885   36.521   3.7852 -3.586025 5.147525 
1 1 1  -32   12   30 o   24.054   3.5422   7.2303   1.2136   10.826   2.5682   4.0090   2.3009   30.708   4.1816   17.401   5.7186 13.30699 7.084417 
1 1 1  -32   13    1 o  109.575   1.7455  121.551   2.7010  124.818   5.6156  118.524   5.2040  110.956   2.5306  108.194   2.4049 2.762344 3.491036 
1 1 1  -32   13    2 o   17.631   3.6173   3.1773   1.0058   5.2193   2.2364   1.5084   1.8278   21.817   5.1932   13.446   5.0369 8.370812 7.234648 
1 1 1  -32   13    3 o   66.903   1.6378   45.447   1.5320   43.033   3.2870   47.555   2.8692   65.162   2.5222   68.643   2.0900 -3.481148 3.275577 
1 1 1  -32   13    4 o   12.781   3.9999  -0.5262   1.3739  -1.1121   2.3654   0.2857   3.2778   10.993   4.9860   14.569   6.2560 -3.576663 7.999866 
1 1 1  -32   13    5 o   44.989   2.1089   20.624   1.3414   20.549   2.6419   20.702   2.7249   44.917   2.9409   45.062   3.0235 -0.1442680 4.217846 
1 1 1  -32   13    6 o   44.194   2.3790   20.181   1.4599   25.197   2.9921   15.403   2.8508   49.709   3.0096   38.680   3.6852 11.02929 4.757977 
1 1 1  -32   13    7 o   93.335   1.7747   88.184   2.3258   90.541   5.0350   86.160   4.3223   94.410   2.6666   92.261   2.3424 2.148117 3.549304 
1 1 1  -32   13    8 o   92.038   1.7361   86.092   2.2474   81.626   4.6817   90.215   4.3223   89.655   2.6110   94.421   2.2888 -4.766121 3.472172 
1 1 1  -32   13    9 o   46.963   2.4891   23.809   1.2751   19.839   4.0182   25.654   1.8678   43.476   4.6211   50.450   1.8511 -6.973671 4.978107 
1 1 1  -32   13   10 o   25.405   3.1235   6.5887   0.9341   7.8121   2.8539   5.9935   1.3885   26.564   5.5520   24.245   2.8635 2.318796 6.246937 
1 1 1  -32   13   11 o   27.227   3.9357   7.5906   1.0722   9.4372   4.2179   6.9611   1.4377   28.317   7.3753   26.136   2.7504 2.180487 7.871459 
1 1 1  -32   13   12 o   12.242   3.7670  -0.2105   1.1402  -2.8201   3.6925   0.9554   1.6497   12.574   5.8871   11.910   4.7014 0.6637440 7.533958 
1 1 1  -32   13   13 o   28.023   2.4301   8.1185   0.9602   8.2575   1.8524   7.9688   1.9937   28.315   3.2711   27.732   3.5947 0.5831432 4.860245 
1 1 1  -32   13   14 o   30.921   2.2452   9.9424   0.9572   10.853   1.7603   8.8566   2.0982   32.610   2.6990   29.232   3.5889 3.378138 4.490472 
1 1 1  -32   13   15 o   12.812   3.1625   0.9755   0.7414  -0.5222   1.1858   3.4744   1.9784   7.9000   3.5594   17.723   5.2283 -9.823501 6.324914 
1 1 1  -32   13   16 o   50.139   1.8108   25.590   1.2646   26.361   2.8355   24.969   2.2825   50.721   2.7951   49.556   2.3029 1.165020 3.621655 
1 1 1  -32   13   17 o   32.073   2.0792   10.442   0.9118   11.563   2.2057   9.6522   1.5544   33.403   3.3017   30.742   2.5282 2.660654 4.158435 
1 1 1  -32   13   18 o   30.224   2.1921   9.3268   0.9253   7.4557   1.6650   11.667   2.0828   26.854   3.1002   33.593   3.1001 -6.739222 4.384212 
1 1 1  -32   13   19 o   13.333   3.2976   1.6259   0.7410   0.8110   1.2104   2.9123   1.9108   10.437   4.0497   16.229   5.2055 -5.791896 6.595232 
1 1 1  -32   13   20 o   24.540   3.4781   6.7488   1.1551   7.7046   2.5651   5.9658   2.1012   26.042   5.1070   23.037   4.7231 3.004662 6.956215 
1 1 1  -32   13   21 o   28.932   2.5709   8.7424   1.0259   9.8642   2.4299   7.9227   1.7756   30.346   4.0037   27.519   3.2262 2.827438 5.141808 
1 1 1  -32   13   22 o   60.043   1.6753   36.958   1.3889   37.589   3.1887   36.471   2.4607   60.302   2.6440   59.783   2.0580 0.5181770 3.350516 
1 1 1  -32   13   23 o   39.337   2.0193   16.181   1.1039   14.951   2.3931   17.234   2.0490   37.770   3.1680   40.904   2.5047 -3.133831 4.038507 
1 1 1  -32   13   24 o   11.199   2.9292   0.1716   0.7650  -2.0890   1.4408   2.7310   1.6312   6.9749   3.3733   15.423   4.7898 -8.447949 5.858477 
1 1 1  -32   13   25 o   14.962   3.8958   2.3683   1.1151   1.4254   2.2118   3.3270   2.2487   13.238   5.3617   16.686   5.6534 -3.448478 7.791567 
1 1 1  -32   13   26 o   26.511   3.0509   8.0604   1.0881   6.4758   2.2426   9.5539   2.1135   23.321   4.9570   29.700   3.5581 -6.379129 6.101791 
1 1 1  -32   13   27 o   12.029   3.4412   0.8689   0.8248   2.8907   2.3900  -0.1966   1.2595   15.630   5.7785   8.4284   3.7385 7.201364 6.882371 
1 1 1  -32   13   28 o   31.205   2.7652   10.879   1.2095   11.376   2.3009   10.328   2.5498   32.225   3.5701   30.185   4.2236 2.040539 5.530321 
1 1 1  -32   13   29 o   33.376   2.9094   12.639   1.3728   12.525   2.7034   12.758   2.7894   33.271   4.0626   33.480   4.1657 -0.2088737 5.818734 
1 1 1  -32   13   30 o   16.661   3.7826   3.5753   0.9981   3.3976   1.7664   3.8062   2.2948   16.418   4.9616   16.904   5.7110 -0.4862843 7.565239 
1 1 1  -32   14    1 o   26.428   3.6061   7.4418   1.3140   9.7167   2.9184   5.5787   2.3900   30.386   4.8022   22.471   5.3811 7.915457 7.212297 
1 1 1  -32   14    2 o   42.571   2.1343   18.529   1.2768   17.904   2.6941   19.092   2.4269   41.827   3.2205   43.314   2.8015 -1.486740 4.268507 
1 1 1  -32   14    3 f   57.133   1.7133   33.073   1.3839   34.262   2.7863   31.900   2.7494   58.161   2.3953   56.104   2.4503 2.057442 3.426594 
1 1 1  -32   14    4 o   56.568   1.7796   32.059   1.4062   37.343   3.1979   27.912   2.5098   60.639   2.6369   52.497   2.3904 8.141598 3.559133 
1 1 1  -32   14    5 o   49.583   2.0554   25.077   1.4384   23.046   2.8539   27.141   2.9000   47.526   3.0025   51.640   2.8079 -4.114338 4.110814 
1 1 1  -32   14    6 o   14.352   3.9916   1.4007   1.1870   0.7250   2.2026   2.1903   2.5743   12.850   5.3000   15.855   5.9700 -3.004703 7.983154 
1 1 1  -32   14    7 o   61.139   1.7962   37.954   1.5418   31.473   2.9614   44.992   3.2164   55.648   2.6609   66.630   2.4136 -10.98236 3.592442 
1 1 1  -32   14    8 o   47.470   1.9460   23.021   1.2979   21.277   2.6880   24.650   2.5098   45.665   2.9432   49.275   2.5467 -3.610023 3.892062 
1 1 1  -32   14    9 o   25.962   3.8292   8.5942   1.1770   3.4775   3.7417   10.942   1.7172   19.113   7.1974   32.810   2.6170 -13.69647 7.658361 
1 1 1  -32   14   10 o   62.062   2.0599   38.980   1.5185   40.443   4.6111   38.262   2.2641   62.530   3.6871   61.594   1.8379 0.9358292 4.119791 
1 1 1  -32   14   11 f   17.149   3.9137   2.6545   1.2251  -1.2534   3.8492   4.4790   1.7971   14.058   6.3691   20.241   4.5502 -6.183502 7.827474 
1 1 1  -32   14   12 o   53.893   2.6453   30.635   1.5436   28.957   5.1087   31.362   2.2118   52.090   4.9037   55.696   1.9856 -3.605835 5.290513 
1 1 1  -32   14   13 o   22.543   2.5138   5.2464   0.7991   5.7661   1.6957   4.7831   1.5114   23.587   3.5947   21.499   3.5151 2.087931 5.027699 
1 1 1  -32   14   14 o   42.881   1.8351   18.748   1.1128   18.586   2.2149   18.911   2.2364   42.695   2.5939   43.066   2.5965 -0.3715706 3.670135 
1 1 1  -32   14   15 o   29.439   2.2386   9.0486   0.9133   10.469   1.7572   7.5110   1.9016   31.986   2.7468   26.892   3.5356 5.093824 4.477190 
1 1 1  -32   14   16 o   24.643   2.9375   6.4046   0.9778   7.3206   2.3040   5.7293   1.6988   25.847   4.6241   23.439   3.6239 2.407969 5.874911 
1 1 1  -32   14   17 o   24.460   3.1832   6.5346   1.0618   5.9996   2.2794   7.0011   1.9876   23.109   5.0700   25.811   3.8503 -2.701372 6.366318 
1 1 1  -32   14   18 o   87.643   1.7294   78.377   2.1377   75.792   4.0643   81.245   4.5097   86.187   2.3578   89.099   2.5307 -2.911598 3.458879 
1 1 1  -32   14   19 o   13.608   3.4800   1.7211   0.8929   2.5190   1.7265   0.8663   1.8493   15.201   4.9536   12.014   4.8891 3.187019 6.959982 
1 1 1  -32   14   20 o   48.688   2.0372   24.401   1.3891   26.493   3.0874   22.690   2.5252   50.467   3.0588   46.909   2.6916 3.557541 4.074401 
1 1 1  -32   14   21 o   35.951   2.1535   13.461   1.0932   12.859   2.0982   14.116   2.2825   35.142   2.9853   36.759   3.1047 -1.617397 4.307069 
1 1 1  -32   14   22 o   13.949   3.5541   1.7571   0.9496   0.4178   1.7910   3.2686   2.0214   11.056   4.6812   16.842   5.3492 -5.785625 7.108258 
1 1 1  -32   14   23 o   43.041   2.2823   19.314   1.3773   22.917   3.0566   16.358   2.5068   46.627   3.2777   39.456   3.1767 7.171715 4.564522 
1 1 1  -32   14   24 o   47.049   1.9919   22.893   1.3121   19.099   2.3716   27.593   2.9368   42.765   2.7728   51.333   2.8606 -8.567585 3.983889 
1 1 1  -32   14   25 o   44.128   2.0277   20.510   1.2579   19.225   2.6081   21.707   2.4299   42.644   3.0580   45.612   2.6637 -2.967892 4.055477 
1 1 1  -32   14   26 o   22.852   3.0618   5.9885   0.9524   5.8307   2.1012   6.1194   1.7418   22.059   4.8920   23.645   3.6833 -1.585522 6.123626 
1 1 1  -32   14   27 o   25.115   3.8140   7.7310   1.3137   7.8827   2.7064   7.5878   2.5528   25.259   5.5100   24.971   5.2749 0.2879887 7.627905 
1 1 1  -32   14   28 o   8.0433   2.6731  -1.5904   0.7850  -2.8140   1.4592  -0.1659   1.6988   6.4140   3.1602   9.6726   4.3122 -3.258549 5.346261 
1 1 1  -32   14   29 o   12.384   3.7473   0.9219   1.1724   0.3840   2.3071   1.4776   2.3839   11.621   5.1191   13.146   5.4740 -1.525203 7.494628 
1 1 1  -32   15    1 o   35.329   2.4954   12.696   1.2332   15.501   2.7679   10.442   2.2241   38.796   3.5672   31.861   3.4903 6.935204 4.990714 
1 1 1  -32   15    2 o   45.554   2.1469   21.191   1.3787   23.817   2.8477   18.727   2.6726   48.316   2.9470   42.791   3.1229 5.525330 4.293843 
1 1 1  -32   15    3 o   61.105   1.8015   37.900   1.5567   38.084   3.1242   37.718   3.1027   61.251   2.5503   60.958   2.5450 0.2927704 3.602921 
1 1 1  -32   15    4 o   67.769   1.8026   46.313   1.6650   48.611   4.0028   44.676   2.8508   69.051   2.8984   66.486   2.1439 2.565041 3.605185 
1 1 1  -32   15    5 o   14.698   3.8779   1.5258   1.1749  -0.3471   2.6358   3.0321   2.1197   12.462   5.4806   16.934   5.4878 -4.471402 7.755870 
1 1 1  -32   15    6 o   46.793   2.0319   22.399   1.3363   25.433   2.6911   19.406   2.6542   50.007   2.6907   43.579   3.0453 6.427986 4.063715 
1 1 1  -32   15    7 o   80.155   1.7250   65.162   1.9553   65.879   3.9260   64.451   3.8953   80.596   2.4356   79.714   2.4433 0.8821030 3.449919 
1 1 1  -32   15    8 o   75.274   1.6772   57.418   1.7846   55.671   3.4867   59.250   3.6557   74.110   2.3524   76.437   2.3913 -2.327888 3.354411 
1 1 1  -32   15    9 o   24.123   4.1697   5.9707   1.1660   7.8274   4.1073   5.2347   1.6282   25.743   7.5139   22.503   3.6176 3.239918 8.339421 
1 1 1  -32   15   10 o   61.883   1.9173   39.151   1.4993   38.692   4.0858   39.417   2.3685   61.287   3.3333   62.480   1.8954 -1.192165 3.834500 
1 1 1  -32   15   11 o   12.678   3.9629   0.0611   1.1356  -0.8663   3.9659   0.4332   1.5913   14.553   6.5356   10.804   4.4838 3.749475 7.925821 
1 1 1  -32   15   12 o   28.111   4.1391   9.2137   1.2772   7.5725   4.2731   9.9133   1.8217   25.111   7.7431   31.112   2.9276 -6.001181 8.278110 
1 1 1  -32   15   13 o   16.473   3.1724   2.9602   0.8083   4.1533   1.5176   1.6005   1.7295   19.609   4.0081   13.338   4.9186 6.271167 6.344891 
1 1 1  -32   15   14 o   42.279   1.7751   18.435   1.0389   13.944   2.0521   23.040   2.1043   36.910   2.7799   47.648   2.2082 -10.73781 3.550173 
1 1 1  -32   15   15 o   49.359   1.5857   24.922   1.0635   23.694   2.4914   25.836   1.8555   48.162   2.5864   50.556   1.8351 -2.393665 3.171307 
1 1 1  -32   15   16 o   38.124   2.0429   14.903   1.0936   17.796   2.3255   12.334   2.0644   41.642   2.7922   34.605   2.9828 7.036942 4.085774 
1 1 1  -32   15   17 o   57.488   1.5954   33.670   1.2794   33.380   2.8170   33.912   2.3439   57.162   2.4641   57.813   2.0272 -0.6508942 3.190759 
1 1 1  -32   15   18 o   27.829   2.4307   8.0722   0.9506   7.7445   1.7664   8.4541   2.0582   27.287   3.2367   28.371   3.6274 -1.083153 4.861487 
1 1 1  -32   15   19 o   10.083   3.0245   0.1816   0.7376  -0.6359   1.9354   0.6851   1.1919   10.087   4.5460   10.078   3.9905 0.9681702E-02 6.049021 
1 1 1  -32   15   20 o   18.376   3.6659   3.8093   0.9588   4.6049   2.3777   3.2717   1.6067   19.749   5.7018   17.004   4.6093 2.745583 7.331876 
1 1 1  -32   15   21 o   30.323   2.4817   9.9151   1.0312   11.901   1.9814   7.7599   2.1504   33.807   2.9305   26.840   4.0059 6.966541 4.963430 
1 1 1  -32   15   22 o   33.072   2.6284   11.632   1.2140   11.901   2.6819   11.409   2.2180   33.240   4.0341   32.904   3.3704 0.3360939 5.256732 
1 1 1  -32   15   23 o   11.892   3.0392  -0.0515   0.8824   3.2164   1.7695  -3.3024   1.7603   16.633   4.9537   7.1511   3.5225 9.481964 6.078430 
1 1 1  -32   15   24 o   16.155   3.9364   3.0283   1.1128   2.3101   2.3501   3.6741   2.1135   14.862   5.6729   17.448   5.4589 -2.585802 7.872815 
1 1 1  -32   15   25 o   22.698   2.8167   5.8100   0.8627   4.8937   1.8309   6.6263   1.6312   20.484   4.5844   24.913   3.2739 -4.428638 5.633430 
1 1 1  -32   15   26 o   25.965   3.4163   8.1241   1.1987   5.8859   2.4637   10.245   2.3347   21.498   5.6543   30.432   3.8360 -8.934320 6.832701 
1 1 1  -32   15   27 o   18.269   3.8376   4.1544   1.0918   5.2931   2.2180   3.0505   2.1504   20.662   5.3328   15.876   5.5199 4.786129 7.675197 
1 1 1  -32   15   28 o   10.272   3.2527   0.0768   0.8424   0.0768   2.5559   0.0768   1.2564   11.739   5.2599   8.8043   3.8281 2.934838 6.505477 
1 1 1  -32   15   29 o   16.533   3.9439   3.4600   1.0656   2.7740   1.8340   4.4114   2.5436   15.021   5.1055   18.045   6.0127 -3.023534 7.887867 
1 1 1  -32   16    1 o   49.339   1.8811   24.761   1.3120   25.836   2.6757   23.728   2.5743   50.390   2.6550   48.288   2.6656 2.102184 3.762232 
1 1 1  -32   16    2 o   25.733   3.3417   7.1048   1.1619   6.9949   2.6327   7.1915   2.0797   25.146   5.3906   26.320   3.9509 -1.173956 6.683440 
1 1 1  -32   16    3 o   52.582   1.8352   28.081   1.3609   28.551   2.8570   27.654   2.5989   52.968   2.6969   52.196   2.4896 0.7717361 3.670304 
1 1 1  -32   16    4 o   44.307   2.1732   19.951   1.3535   23.147   2.9460   17.234   2.5037   47.561   3.0971   41.053   3.0494 6.508224 4.346357 
1 1 1  -32   16    5 o   18.464   4.0604   3.7066   1.1661   4.0520   2.5098   3.4068   2.1780   19.192   5.9375   17.737   5.5400 1.454847 8.120710 
1 1 1  -32   16    6 o   24.928   3.0492   6.7157   1.0260   4.9336   2.0613   8.4818   2.0429   21.183   4.9497   28.673   3.5623 -7.490192 6.098327 
1 1 1  -32   16    7 o   47.166   2.1766   22.891   1.4409   20.791   2.9737   24.865   2.7955   44.972   3.3062   49.360   2.8318 -4.388058 4.353124 
1 1 1  -32   16    8 o   16.823   3.4880   2.9758   0.9569   0.7158   2.7156   4.2056   1.4776   13.834   5.8061   19.812   3.8670 -5.978729 6.975961 
1 1 1  -32   16    9 o   18.425   3.8772   3.6205   1.0253   1.7357   3.6526   4.3561   1.4254   16.632   6.8366   20.217   3.6596 -3.585310 7.754476 
1 1 1  -32   16   10 o   34.565   2.7507   12.754   1.1672   11.366   3.1918   13.554   1.8401   32.639   4.8896   36.492   2.5213 -3.853176 5.501396 
1 1 1  -32   16   11 o   27.745   3.9150   9.1852   1.2173   6.5126   3.8001   10.445   1.7910   23.523   7.3117   31.967   2.8013 -8.443409 7.829991 
1 1 1  -32   16   12 o   44.703   2.8883   21.533   1.3901   19.375   4.5435   22.484   2.0029   42.294   5.3713   47.112   2.1257 -4.817116 5.776604 
1 1 1  -32   16   13 o   29.971   2.2126   9.1250   0.9237   7.0318   1.6558   11.766   2.0890   26.124   3.1691   33.818   3.0886 -7.693274 4.425184 
1 1 1  -32   16   14 o   43.075   1.7155   18.998   1.0368   16.438   2.0859   21.529   2.0613   40.116   2.5998   46.034   2.2389 -5.918076 3.431013 
1 1 1  -32   16   15 o   55.259   1.5221   30.985   1.1887   32.081   2.4453   29.949   2.3132   56.199   2.1756   54.318   2.1293 1.881802 3.044204 
1 1 1  -32   16   16 o   23.696   3.1182   5.9188   1.0046   7.7844   2.4146   4.5896   1.7203   26.974   4.4757   20.418   4.3428 6.556293 6.236326 
1 1 1  -32   16   17 o   28.729   2.4877   8.6914   0.9992   9.7413   1.9446   7.5817   2.0552   30.644   3.1729   26.814   3.8323 3.830076 4.975310 
1 1 1  -32   16   18 o   66.649   1.7176   45.483   1.6128   45.376   3.3915   45.579   3.0751   66.495   2.5502   66.802   2.3016 -0.3069382 3.435235 
1 1 1  -32   16   19 o   9.1419   2.9494  -1.2620   0.8894  -2.6696   1.8309   0.0676   1.7295   7.8545   3.7994   10.429   4.5123 -2.574860 5.898866 
1 1 1  -32   16   20 o   46.809   1.5196   22.346   0.9991   22.886   2.1565   21.879   1.8616   47.274   2.2809   46.344   2.0085 0.9298401 3.039166 
1 1 1  -32   16   21 o   35.951   2.0511   13.437   1.0003   13.480   2.3900   13.406   1.7203   35.773   3.3405   36.128   2.3808 -0.3549919 4.102122 
1 1 1  -32   16   22 o   21.114   3.8307   5.3791   1.1976   3.6035   2.5989   6.8966   2.2211   17.563   6.0720   24.665   4.6721 -7.102627 7.661417 
1 1 1  -32   16   23 o   30.869   2.1054   10.034   0.9119   11.707   1.8647   8.4326   1.7848   33.487   2.7842   28.250   3.1590 5.237333 4.210812 
1 1 1  -32   16   24 o   50.239   1.9171   26.421   1.2923   25.977   3.1396   26.733   2.1965   49.485   3.1723   50.994   2.1537 -1.508869 3.834266 
1 1 1  -32   16   25 o   11.650   3.4019   0.9100   0.9032   0.8264   1.6773   1.0076   1.9569   11.237   4.6282   12.062   4.9871 -0.8248940 6.803776 
1 1 1  -32   16   26 o   18.012   3.9486   3.9584   1.1479   5.9382   2.5344   2.3194   2.0982   21.574   5.7626   14.450   5.3998 7.124506 7.897192 
1 1 1  -32   16   27 o   27.159   2.8805   8.2922   1.0649   6.3314   1.9538   10.641   2.3409   23.316   4.3516   31.003   3.7752 -7.687412 5.760988 
1 1 1  -32   16   28 o   31.453   3.0027   11.329   1.3167   11.004   2.8570   11.606   2.4422   30.627   4.6641   32.279   3.7830 -1.652113 6.005392 
1 1 1  -32   16   29 o   15.375   3.9680   2.7992   1.2078   1.0936   2.4545   4.4513   2.3777   12.595   5.4111   18.155   5.8052 -5.560404 7.935988 
1 1 1  -32   17    1 o   22.931   3.3538   5.9867   1.0630   3.3515   2.3101   8.2330   1.9692   17.626   5.7301   28.236   3.4870 -10.60999 6.707679 
1 1 1  -32   17    2 o   12.328   3.6892   0.2329   1.1264  -0.6083   2.1504   1.1581   2.3654   10.892   4.8538   13.764   5.5571 -2.872701 7.378409 
1 1 1  -32   17    3 o   9.8863   3.2366  -1.5349   1.0671  -1.7295   2.3040  -1.3670   1.9876   10.166   4.7194   9.6070   4.4306 0.5586987 6.473266 
1 1 1  -32   17    4 o   45.223   2.0621   20.888   1.3164   18.997   2.5467   22.911   2.7249   43.094   2.9548   47.353   2.8772 -4.258831 4.124225 
1 1 1  -32   17    5 o   31.948   2.9276   10.738   1.2969   13.643   2.6941   8.0425   2.5006   36.278   3.7132   27.618   4.5272 8.660236 5.855194 
1 1 1  -32   17    6 o   20.111   3.6693   4.4680   1.0795   2.9614   2.0736   6.1041   2.2518   16.666   5.4288   23.556   4.9379 -6.890800 7.338557 
1 1 1  -32   17    7 o   44.858   2.0779   20.426   1.3059   23.009   2.9153   18.331   2.3654   47.354   3.0782   42.362   2.7919 4.992172 4.155739 
1 1 1  -32   17    8 o   47.772   2.0697   22.838   1.2775   25.633   3.4898   21.224   2.0152   49.782   3.5051   45.761   2.2019 4.020821 4.139304 
1 1 1  -32   17    9 o   18.862   4.0261   3.8331   1.0977   2.6481   3.5850   4.3561   1.5821   17.643   6.9413   20.081   4.0812 -2.437931 8.052196 
1 1 1  -32   17   10 o   39.237   2.8980   15.313   1.2166   18.223   4.3868   14.196   1.6835   41.064   5.3414   37.410   2.2500 3.653572 5.795990 
1 1 1  -32   17   11 o   50.876   2.0816   26.247   1.2735   27.439   3.8062   25.648   1.9139   51.371   3.7046   50.381   1.8994 0.9898338 4.163135 
1 1 1  -32   17   12 o   29.195   3.8023   8.8445   1.1136   10.823   4.2301   8.1377   1.5114   30.168   7.1175   28.222   2.6777 1.945745 7.604539 
1 1 1  -32   17   13 o   29.142   2.4455   8.7245   0.9395   9.2498   2.4269   8.3927   1.5329   29.637   4.0943   28.647   2.6755 0.9899483 4.890960 
1 1 1  -32   17   14 o   42.204   1.7675   18.074   1.0456   22.051   2.2702   14.678   1.9384   46.503   2.4409   37.905   2.5570 8.598148 3.534997 
1 1 1  -32   17   15 o   51.697   1.6861   27.264   1.2273   27.525   2.3378   26.975   2.5835   52.014   2.2473   51.381   2.5141 0.6326523 3.372105 
1 1 1  -32   17   16 o   7.5403   2.5651  -2.2324   0.7780  -1.3087   1.7357  -2.9829   1.4100   8.8050   4.0910   6.2757   3.0955 2.529289 5.130169 
1 1 1  -32   17   17 o   61.832   1.5379   39.150   1.3337   35.079   2.7464   42.993   2.5928   58.600   2.3433   65.065   1.9925 -6.464092 3.075864 
1 1 1  -32   17   18 o   35.763   2.0741   13.309   1.0351   13.922   1.9292   12.598   2.2333   36.782   2.6225   34.744   3.2140 2.038189 4.148210 
1 1 1  -32   17   19 f   10.351   3.1787  -0.4642   0.9138  -1.9108   1.7541   1.1090   1.9077   8.2226   3.9132   12.480   5.0104 -4.257015 6.357433 
1 1 1  -32   17   20 o   13.746   3.5920   1.8144   0.9118   1.2472   1.6036   2.5620   2.1135   12.108   4.6688   15.383   5.4601 -3.275167 7.184088 
1 1 1  -32   17   21 o   16.016   3.7829   2.7497   0.9305   3.8154   2.5682   2.1443   1.4592   18.020   6.0416   14.012   4.5541 4.007799 7.565773 
1 1 1  -32   17   22 o   23.481   2.5729   5.9028   0.8514   5.9044   1.7848   5.9013   1.6282   23.409   3.8123   23.554   3.4562 -0.1452541 5.145804 
1 1 1  -32   17   23 o   11.693   3.1585   1.0008   0.7575  -0.0184   1.3732   2.2548   1.6896   9.1426   3.9886   14.243   4.8986 -5.100419 6.317070 
1 1 1  -32   17   24 o   13.671   3.5026   1.3854   0.7773   4.5865   2.5498  -0.0184   1.1182   19.044   6.0033   8.2989   3.6099 10.74488 7.005108 
1 1 1  -32   17   25 o   24.529   3.0874   6.9652   1.0212   4.2301   1.9016   10.138   2.2057   18.615   5.0004   30.443   3.6227 -11.82812 6.174772 
1 1 1  -32   17   26 o   24.329   3.5188   7.0691   1.1706   8.3005   2.4453   5.9382   2.2456   26.569   4.7755   22.089   5.1694 4.479446 7.037618 
1 1 1  -32   17   27 o   15.877   3.5777   3.0335   0.9486   1.7541   2.7003   3.7263   1.4623   13.926   5.8141   17.829   4.1708 -3.902493 7.155379 
1 1 1  -32   17   28 o   19.380   3.5704   4.7093   0.9712   4.9398   1.6220   4.3653   2.4207   20.635   4.0753   18.126   5.8636 2.509232 7.140788 
1 1 1  -32   18    1 f   49.488   1.9344   25.017   1.3524   23.531   2.6880   26.521   2.7218   47.985   2.8009   50.992   2.6689 -3.007023 3.868817 
1 1 1  -32   18    2 o   17.172   3.8434   3.0340   1.1460   1.0998   2.6204   4.5373   2.0367   14.133   5.7968   20.212   5.0481 -6.078454 7.686810 
1 1 1  -32   18    3 o   34.522   2.7225   12.311   1.2981   13.234   3.0259   11.618   2.2733   35.491   4.2629   33.553   3.3876 1.937820 5.445016 
1 1 1  -32   18    4 o   50.055   1.9204   25.818   1.3393   22.045   2.7740   29.341   2.5897   46.377   2.9907   53.734   2.4097 -7.356766 3.840741 
1 1 1  -32   18    5 o   71.030   1.7728   51.302   1.7796   53.526   3.6618   49.198   3.4621   72.519   2.5247   69.542   2.4893 2.976936 3.545526 
1 1 1  -32   18    6 o   63.708   1.9007   41.324   1.7074   46.399   3.5819   36.701   3.2625   67.454   2.6551   59.962   2.7204 7.491192 3.801363 
1 1 1  -32   18    7 o   33.536   3.0617   11.670   1.3514   12.669   3.5205   11.047   2.1934   34.348   5.1248   32.724   3.3514 1.623524 6.123345 
1 1 1  -32   18    8 o   13.868   3.9885   0.8811   1.2656   2.2548   2.6235  -0.3994   2.4453   15.875   6.0129   11.862   5.2418 4.012811 7.976943 
1 1 1  -32   18    9 o   29.149   3.9599   9.5097   1.1963   9.0685   4.1902   9.6860   1.6742   27.500   7.4389   30.799   2.7180 -3.299051 7.919858 
1 1 1  -32   18   10 o   55.261   2.5745   32.662   1.5771   29.172   4.9705   34.283   2.3101   52.305   4.7514   58.217   1.9841 -5.911434 5.149049 
1 1 1  -32   18   11 o   24.402   3.2592   5.4817   0.9777   11.354   3.2041   2.9030   1.4070   32.513   4.9274   16.292   4.2673 16.22126 6.518424 
1 1 1  -32   18   12 o   26.550   3.8269   9.5448   1.1670   3.0536   3.9537   12.263   1.6558   18.393   7.2726   34.707   2.3854 -16.31406 7.653808 
1 1 1  -32   18   13 o   25.750   3.1140   7.8483   1.0138   3.7632   2.2088   11.314   1.8739   18.297   5.5520   33.203   2.8219 -14.90644 6.227943 
1 1 1  -32   18   14 o   37.225   1.8968   14.198   0.9973   15.292   2.0337   13.145   1.9569   38.649   2.6309   35.800   2.7330 2.848957 3.793565 
1 1 1  -32   18   15 o   18.491   3.3469   3.8545   0.9101   2.5620   1.8739   5.0749   1.7695   15.463   5.1608   21.519   4.2629 -6.056481 6.693765 
1 1 1  -32   18   16 o   49.108   1.9297   24.550   1.3210   27.562   3.0167   22.204   2.3501   51.660   2.9198   46.555   2.5240 5.104942 3.859465 
1 1 1  -32   18   17 o   16.803   3.6340   3.1920   0.9495   3.5144   1.8155   2.8385   1.9907   17.579   4.9529   16.028   5.3191 1.550713 7.267999 
1 1 1  -32   18   18 o   17.189   3.3013   3.2211   0.8705   5.2224   1.9354   1.5852   1.5821   21.521   4.6292   12.858   4.7079 8.663036 6.602594 
1 1 1  -32   18   19 o   20.858   3.7804   5.0589   1.1041   5.6801   2.5283   4.5773   1.9599   21.802   5.7249   19.915   4.9387 1.886889 7.560727 
1 1 1  -32   18   20 o   15.634   3.4023   2.5397   0.9406   4.4421   1.8555   0.5837   1.9077   19.686   4.7585   11.583   4.8641 8.103298 6.804568 
1 1 1  -32   18   21 o   38.592   2.4198   16.596   1.1896   11.692   2.7740   20.278   2.0828   32.759   4.2340   44.426   2.3441 -11.66729 4.839618 
1 1 1  -32   18   22 o   21.397   3.1235   5.2312   0.9139   4.8353   1.8401   5.6218   1.8155   20.460   4.6078   22.335   4.2183 -1.875116 6.247046 
1 1 1  -32   18   23 o   16.009   3.5216   2.9888   0.9064   2.1750   2.2180   3.5512   1.5329   14.483   5.5161   17.534   4.3795 -3.051465 7.043271 
1 1 1  -32   18   24 o   28.094   2.8253   8.7225   1.1191   9.6983   2.2948   7.7937   2.1842   29.716   3.8612   26.472   4.1255 3.244497 5.650554 
1 1 1  -32   18   25 o   27.668   3.1950   8.8022   1.2025   11.268   2.5928   6.6693   2.2426   31.743   4.0840   23.592   4.9146 8.150579 6.389997 
1 1 1  -32   18   26 o   18.557   3.9154   4.3781   1.1210   4.9859   2.1565   3.7202   2.3347   19.992   5.3046   17.121   5.7605 2.871027 7.830856 
1 1 1  -32   18   27 o   33.074   3.0428   13.250   1.2273   7.7998   2.6143   18.073   2.3132   24.901   5.4011   41.247   2.8041 -16.34580 6.085680 
1 1 1  -32   18   28 o   38.940   2.3702   16.610   1.3038   17.037   2.5713   16.171   2.6450   39.548   3.2508   38.331   3.4502 1.216686 4.740390 
1 1 1  -32   19    1 o   15.208   3.8271   2.2433   1.0501   1.6988   2.2149   2.7341   1.9968   14.327   5.4961   16.089   5.3273 -1.761703 7.654266 
1 1 1  -32   19    2 o   32.884   2.7060   11.271   1.2470   11.114   2.6849   11.406   2.3286   32.566   4.1223   33.202   3.5067 -0.6355820 5.412065 
1 1 1  -32   19    3 o   28.800   3.2485   9.2861   1.1975   6.6816   2.6880   11.379   2.1596   24.359   5.6267   33.241   3.2484 -8.882580 6.497078 
1 1 1  -32   19    4 o   30.364   2.6618   9.5869   1.1426   9.9932   2.3163   9.1914   2.2548   31.008   3.7350   29.720   3.7935 1.287685 5.323633 
1 1 1  -32   19    5 o   67.011   1.7011   44.705   1.5815   55.794   3.7233   36.517   2.7494   74.036   2.5145   59.986   2.2918 14.05094 3.402164 
1 1 1  -32   19    6 o   18.521   3.7674   3.7552   1.0685   2.5283   2.0459   5.0964   2.2364   15.693   5.3911   21.350   5.2640 -5.656398 7.534838 
1 1 1  -32   19    7 o   18.429   4.3608   3.4050   1.1249   3.7755   4.1134   3.2655   1.5483   19.595   7.4977   17.263   4.4556 2.331875 8.721684 
1 1 1  -32   19    8 o   66.682   2.3215   45.065   1.5815   47.677   5.8399   44.095   2.1688   67.219   4.3439   66.145   1.6395 1.074394 4.642966 
1 1 1  -32   19    9 o   36.354   3.0739   13.247   1.1944   15.827   4.3069   12.257   1.6527   37.991   5.6684   34.716   2.3804 3.274986 6.147885 
1 1 1  -32   19   10 o   32.909   3.2351   10.387   1.1799   14.918   4.2854   8.6661   1.6282   36.732   5.8334   29.087   2.7988 7.644972 6.470111 
1 1 1  -32   19   11 o   27.082   3.4478   8.1966   1.0846   7.3943   3.1549   8.6170   1.6527   25.185   6.2784   28.979   2.8516 -3.793940 6.895623 
1 1 1  -32   19   12 o   45.615   2.4122   21.450   1.2368   22.017   4.0120   21.197   1.7879   45.478   4.4110   45.751   1.9539 -0.2733345 4.824367 
1 1 1  -32   19   13 o   58.758   1.6475   34.833   1.3349   37.819   3.1396   32.625   2.3224   60.805   2.5817   56.711   2.0476 4.094273 3.295099 
1 1 1  -32   19   14 o   7.5324   2.5163  -1.4878   0.7058  -1.3056   1.3240  -1.6957   1.5114   7.3921   3.4728   7.6726   3.6424 -0.2805471 5.032615 
1 1 1  -32   19   15 o   10.756   2.8892   0.7896   0.6444   1.5206   1.2165  -0.0338   1.3701   12.246   4.1582   9.2652   4.0125 2.980700 5.778457 
1 1 1  -32   19   16 o   17.853   3.6291   3.6455   0.9962   2.6235   2.2548   4.4544   1.7848   15.785   5.6360   19.922   4.5736 -4.137204 7.258266 
1 1 1  -32   19   17 o   14.787   3.5370   2.2404   0.9169   3.3853   1.8924   1.1643   1.7787   17.223   5.1215   12.351   4.8797 4.872412 7.073992 
1 1 1  -32   19   18 o   25.085   2.7648   6.8126   0.9559   6.0334   1.8801   7.6186   1.9446   23.366   4.1736   26.805   3.6273 -3.439320 5.529526 
1 1 1  -32   19   19 o   16.071   3.9338   2.8204   1.0578   3.6403   2.5590   2.2426   1.8033   17.666   6.0308   14.476   5.0527 3.190822 7.867685 
1 1 1  -32   19   20 o   29.202   2.3330   8.9347   0.9576   9.5969   2.0828   8.3712   1.7725   30.129   3.4565   28.276   3.1344 1.853525 4.666013 
1 1 1  -32   19   21 o   16.813   4.0189   3.3108   1.1357   3.1826   2.4422   3.4222   2.1228   16.600   5.8717   17.026   5.4892 -0.4261150 8.037894 
1 1 1  -32   19   22 o   36.403   2.3354   14.248   1.1807   16.712   2.3163   11.686   2.4084   39.899   2.9027   32.908   3.6594 6.991302 4.670869 
1 1 1  -32   19   23 o   18.944   3.7805   4.3211   1.1420   6.5280   2.3439   2.2241   2.2272   23.353   5.1565   14.535   5.5300 8.818292 7.561098 
1 1 1  -32   19   24 o   11.543   3.2611   1.0470   0.8181   0.5468   1.7050   1.5084   1.5729   10.780   4.5659   12.307   4.6574 -1.526748 6.522208 
1 1 1  -32   19   25 o   14.266   3.6266   1.9089   1.0452  -0.0338   2.0705   3.8891   2.1105   10.829   4.7995   17.704   5.4381 -6.874794 7.253180 
1 1 1  -32   19   26 o   21.195   3.5876   5.5998   1.0701   6.4451   2.0521   4.6787   2.2364   23.319   4.5627   19.071   5.5376 4.248838 7.175143 
1 1 1  -32   19   27 o   41.941   2.1990   18.912   1.2964   19.698   2.7955   18.232   2.4177   42.578   3.2828   41.303   2.9268 1.275620 4.398019 
1 1 1  -32   19   28 o   22.749   5.4512   0.0000   0.0000  ?   ?    6.7338   2.4515  ?   ?    22.749   5.4512      ?      ? 
1 1 1  -32   20    1 o   41.936   2.1494   18.055   1.2738   18.850   2.6235   17.305   2.4760   42.823   3.0631   41.048   3.0160 1.775761 4.298764 
1 1 1  -32   20    2 o   15.941   3.6641   2.1096   1.1576  -1.0322   2.6204   4.5957   2.0736   11.593   5.2535   20.290   5.1093 -8.697659 7.328288 
1 1 1  -32   20    3 o   48.461   1.9703   24.072   1.3447   21.381   2.6696   26.803   2.7095   45.672   2.9225   51.250   2.6434 -5.578045 3.940678 
1 1 1  -32   20    4 o   11.296   3.3023   0.5403   0.8529   0.5683   1.5698   0.5069   1.8678   10.967   4.4906   11.625   4.8432 -0.6575174 6.604681 
1 1 1  -32   20    5 o   16.397   4.0762   2.6864   1.1995   1.7848   2.4914   3.5236   2.3132   14.887   5.8031   17.907   5.7259 -3.019163 8.152424 
1 1 1  -32   20    6 o   63.165   1.6693   40.518   1.4895   42.292   3.0904   38.867   2.8754   64.483   2.3963   61.847   2.3246 2.635658 3.338589 
1 1 1  -32   20    7 o   26.469   3.8252   7.2001   1.0963   9.3573   3.9291   6.3652   1.5206   28.059   7.0135   24.879   3.0560 3.179525 7.650434 
1 1 1  -32   20    8 o   22.969   4.1537   5.7222   1.1478   6.2085   3.9997   5.5265   1.6097   22.860   7.5398   23.077   3.4877 -0.2168503 8.307342 
1 1 1  -32   20    9 o   17.424   3.7826   3.2376   0.9413   3.4714   2.7832   3.1181   1.4223   17.982   6.2772   16.865   4.2223 1.116301 7.565120 
1 1 1  -32   20   10 o   10.876   3.3564  -1.5293   1.0703  -8.3374   3.8615   1.0813   1.4807   10.038   4.9870   11.713   4.4936 -1.675060 6.712868 
1 1 1  -32   20   11 o   38.278   2.9838   13.562   1.2005   20.896   4.7493   11.081   1.6067   43.594   5.4472   32.961   2.4372 10.63325 5.967553 
1 1 1  -32   20   12 o   23.737   3.3466   7.3530   0.9427   2.7279   2.8570   9.6307   1.4070   16.718   6.2903   30.756   2.2873 -14.03857 6.693282 
1 1 1  -32   20   13 o   12.348   3.3214   1.2736   0.7760   1.2718   1.9261   1.2749   1.2995   12.932   5.0879   11.763   4.2707 1.169060 6.642712 
1 1 1  -32   20   14 o   22.131   3.2687   5.3865   0.9703   5.3668   2.3378   5.4006   1.6589   21.593   5.4177   22.669   3.6589 -1.076628 6.537474 
1 1 1  -32   20   15 o   39.746   1.7323   16.255   0.9661   18.647   1.9415   13.885   1.9231   42.736   2.2715   36.755   2.6161 5.980965 3.464596 
1 1 1  -32   20   16 o   29.464   2.5597   9.2197   1.0389   8.7122   2.3316   9.6276   1.8739   28.513   4.0888   30.416   3.0805 -1.903536 5.119349 
1 1 1  -32   20   17 o   12.429   3.4147   1.0490   0.8841   2.3470   1.9845   0.0061   1.5944   14.913   5.2911   9.9452   4.3180 4.967331 6.829407 
1 1 1  -32   20   18 o   25.095   2.5994   6.6867   0.9178   5.7139   1.7357   7.7783   1.9476   23.132   3.7516   27.058   3.5990 -3.925726 5.198827 
1 1 1  -32   20   19 o   33.687   2.3143   11.973   1.0742   11.474   2.4238   12.371   1.9292   32.832   3.6912   34.541   2.7926 -1.709122 4.628574 
1 1 1  -32   20   20 o   20.709   3.3385   4.9165   1.0180   2.7218   1.9692   7.2653   2.1074   15.552   5.2903   25.867   4.0735 -10.31493 6.676903 
1 1 1  -32   20   21 o   36.797   2.3212   14.331   1.1988   15.145   2.6173   13.643   2.2118   37.626   3.4781   35.968   3.0747 1.657452 4.642326 
1 1 1  -32   20   22 o   41.842   1.9787   18.328   1.1677   16.374   2.2641   20.410   2.4115   39.492   2.8665   44.191   2.7285 -4.698727 3.957454 
1 1 1  -32   20   23 o   15.541   3.9216   2.3629   1.1764   5.1456   2.6726   0.1751   2.1012   19.906   6.1207   11.176   4.9044 8.729926 7.843236 
1 1 1  -32   20   24 o   21.875   3.4365   5.7824   1.0368   6.5249   1.9814   4.9674   2.1750   23.771   4.3279   19.978   5.3393 3.792513 6.873043 
1 1 1  -32   20   25 o   27.278   3.0963   8.3514   1.1244   12.650   2.6604   5.2040   1.9476   33.718   3.9450   20.838   4.7734 12.87959 6.192604 
1 1 1  -32   20   26 o   13.441   3.6471   1.7949   1.0077   0.7281   1.9415   2.9460   2.0951   11.428   4.8578   15.454   5.4412 -4.025785 7.294198 
1 1 1  -32   20   27 o   16.973   3.5135   3.4725   0.9316   5.4682   2.1197   1.9077   1.6620   20.870   5.1119   13.077   4.8217 7.792857 7.027069 
1 1 1  -32   21    1 o   23.615   3.0515   6.7393   1.1824  -0.8448   2.6266   12.948   2.1504   11.756   5.2971   35.473   3.0310 -23.71742 6.102954 
1 1 1  -32   21    2 o   26.133   3.2108   7.3453   1.1348   7.5602   2.5774   7.1762   2.0275   26.085   5.1229   26.181   3.8721 -0.9607506E-01 6.421598 
1 1 1  -32   21    3 o   25.196   3.8075   7.0402   1.3008   8.4664   2.9522   5.9167   2.3255   27.408   5.5794   22.984   5.1825 4.423254 7.614993 
1 1 1  -32   21    4 f   17.101   3.9675   3.0458   1.1425   4.5189   2.4453   1.7541   2.1443   19.944   5.7902   14.259   5.4257 5.684706 7.935068 
1 1 1  -32   21    5 o   16.668   3.9534   2.9077   1.0849   3.8277   2.4945   2.1995   1.9200   18.528   5.9482   14.807   5.2093 3.720174 7.906811 
1 1 1  -32   21    6 o   15.721   4.6178   1.1734   1.7146   2.9092   3.6680  -0.3502   3.2195   17.921   7.0298   13.521   5.9897 4.399684 9.235530 
1 1 1  -32   21    7 o   17.459   3.3302   3.3090   0.9359   0.9185   2.5620   4.6848   1.4746   13.680   5.6841   21.237   3.4716 -7.557796 6.660441 
1 1 1  -32   21    8 o   42.750   2.8748   19.515   1.3089   18.546   4.4083   19.925   1.8616   41.181   5.3523   44.319   2.1002 -3.138031 5.749650 
1 1 1  -32   21    9 o   25.795   3.2643   6.9894   1.0539   8.3067   2.9276   6.2484   1.6466   27.050   5.6007   24.541   3.3548 2.508825 6.528546 
1 1 1  -32   21   10 o   61.910   2.4940   38.652   1.4960   42.765   5.9382   37.266   1.9999   63.054   4.7088   60.766   1.6455 2.287636 4.988059 
1 1 1  -32   21   11 o   57.437   2.2059   31.739   1.3037   39.902   5.0258   28.880   1.7603   61.388   4.0935   53.486   1.6455 7.901665 4.411823 
1 1 1  -32   21   12 o   26.102   3.9990   7.9883   1.1103   6.8936   4.0059   8.4081   1.5360   23.582   7.5345   28.623   2.6831 -5.041563 7.997956 
1 1 1  -32   21   13 o   40.917   1.8107   17.292   1.0325   15.572   2.1934   18.822   1.9507   38.872   2.8213   42.962   2.2703 -4.089527 3.621319 
1 1 1  -32   21   14 o   32.995   2.2462   11.337   1.0429   11.280   2.2057   11.388   1.9784   32.840   3.3583   33.150   2.9840 -0.3098564 4.492466 
1 1 1  -32   21   15 o   29.026   2.0917   8.7495   0.8571   9.3573   1.7172   8.1439   1.7111   30.070   2.8554   27.983   3.0574 2.086346 4.183428 
1 1 1  -32   21   16 o   8.2457   2.6774  -0.5912   0.6253  -1.2534   1.8801  -0.2611   0.9370   9.2316   4.2771   7.2598   3.2217 1.971841 5.354729 
1 1 1  -32   21   17 o   55.448   1.8583   31.546   1.4440   34.701   3.2072   28.963   2.6266   57.853   2.7718   53.044   2.4758 4.808880 3.716552 
1 1 1  -32   21   18 o   23.426   3.1229   6.3092   1.0049   2.9153   1.9261   10.012   2.1012   16.050   5.2322   30.803   3.4108 -14.75353 6.245752 
1 1 1  -32   21   19 o   20.302   3.3923   4.9295   0.9920   2.8447   2.4607   6.3375   1.6620   16.122   5.8745   24.481   3.3944 -8.358488 6.784653 
1 1 1  -32   21   20 o   25.019   2.8545   6.9698   0.9616   6.1379   2.0644   7.6954   1.8002   23.129   4.6263   26.908   3.3450 -3.779791 5.708928 
1 1 1  -32   21   21 o   9.6017   3.1012  -0.6865   0.8874  -0.1137   2.1750  -1.0813   1.4991   11.077   4.9132   8.1259   3.7857 2.951500 6.202497 
1 1 1  -32   21   22 o   17.995   3.6552   3.9129   0.9875   3.2778   1.9538   4.5619   1.9968   16.524   5.2601   19.466   5.0767 -2.942139 7.310411 
1 1 1  -32   21   23 o   10.270   3.2167  -0.1217   0.9228   0.6021   2.0244  -0.7281   1.6957   11.505   4.9276   9.0350   4.1361 2.470283 6.433369 
1 1 1  -32   21   24 o   12.477   3.5838   1.2521   0.9816   1.0015   1.8125   1.5483   2.1412   11.773   4.8237   13.182   5.3015 -1.408440 7.167574 
1 1 1  -32   21   25 o   20.934   3.8250   5.5659   1.2090   8.2237   2.5590   3.1857   2.2917   25.910   5.1205   15.959   5.6835 9.950825 7.649933 
1 1 1  -32   21   26 o   10.567   3.4063  -0.7878   1.0734   1.3025   2.6388  -2.2211   1.8094   13.238   5.6463   7.8969   3.8120 5.340829 6.812626 
1 1 1  -32   21   27 o   41.002   3.3566   0.0000   0.0000  ?   ?    18.497   2.7525  ?   ?    41.002   3.3566      ?      ? 
1 1 1  -32   22    1 o   14.297   3.6864   1.8665   0.9953   2.6849   1.9753   1.0353   2.0060   15.862   5.2986   12.731   5.1269 3.130346 7.372898 
1 1 1  -32   22    2 o   13.221   4.0842   0.0218   1.4443   0.2365   2.7709  -0.2120   3.0167   13.214   5.7143   13.228   5.8368 -0.1379204E-01 8.168343 
1 1 1  -32   22    3 o   19.337   3.7743   4.2343   1.0819   3.4161   2.2548   4.9889   2.0797   17.572   5.6566   21.102   4.9984 -3.529449 7.548627 
1 1 1  -32   22    4 o   36.960   2.5159   14.251   1.2750   19.741   2.7740   9.5816   2.3593   43.713   3.1730   30.206   3.9053 13.50684 5.031831 
1 1 1  -32   22    5 o   13.594   3.6581   1.5644   0.9782   1.2165   1.9876   1.9016   1.9261   13.006   5.1521   14.183   5.1945 -1.176805 7.316189 
1 1 1  -32   22    6 o   39.713   2.7704   16.029   1.1399   17.882   4.1841   15.335   1.5667   40.528   5.1620   38.899   2.0138 1.629063 5.540889 
1 1 1  -32   22    7 o   17.909   3.5407   3.6095   0.9687   2.0675   2.5221   4.5711   1.5729   15.277   5.8636   20.541   3.9703 -5.263993 7.081309 
1 1 1  -32   22    8 o   16.138   3.7134   2.3653   1.0533  -1.2749   3.7663   3.7786   1.4623   13.679   6.2288   18.596   4.0445 -4.916863 7.426705 
1 1 1  -32   22    9 o   49.742   2.6188   24.600   1.3537   29.187   5.0504   22.920   1.8493   51.922   4.8635   47.562   1.9441 4.359619 5.237646 
1 1 1  -32   22   10 o   22.885   3.5711   5.9118   0.9912   5.3606   2.9983   6.1839   1.4807   21.301   6.4696   24.468   3.0257 -3.167757 7.142148 
1 1 1  -32   22   11 o   28.295   3.6302   7.8776   1.0532   11.839   4.0827   6.5003   1.4193   31.466   6.6884   25.125   2.8244 6.340723 7.260334 
1 1 1  -32   22   12 f   59.801   2.2480   34.799   1.4645   43.539   5.2531   31.420   2.0306   63.909   4.1098   55.693   1.8230 8.215729 4.496003 
1 1 1  -32   22   13 o   23.641   2.8400   6.0496   0.8828   5.9781   2.1105   6.1010   1.5176   23.067   4.7373   24.215   3.1335 -1.147877 5.679914 
1 1 1  -32   22   14 o   15.874   3.7140   2.7625   0.9587   2.6081   2.3071   2.8723   1.6404   15.754   5.6933   15.994   4.7710 -0.2392359 7.428070 
1 1 1  -32   22   15 o   34.227   2.2562   12.283   1.0194   12.048   2.5559   12.439   1.6957   33.643   3.7985   34.810   2.4357 -1.166649 4.512373 
1 1 1  -32   22   16 o   54.212   1.6972   30.030   1.2879   32.287   2.8631   28.186   2.3409   55.954   2.5584   52.471   2.2306 3.483349 3.394316 
1 1 1  -32   22   17 o   13.456   3.5458   1.6457   0.9356   0.7834   2.1012   2.3378   1.6865   12.293   5.1302   14.618   4.8960 -2.325809 7.091509 
1 1 1  -32   22   18 o   23.587   3.1359   6.1908   0.9990   7.0410   2.2211   5.4958   1.8155   24.973   4.6207   22.201   4.2407 2.772667 6.271760 
1 1 1  -32   22   19 f   16.493   3.7748   2.9371   0.9425   4.8845   2.5835   1.8186   1.4838   19.869   5.9996   13.116   4.5828 6.753467 7.549675 
1 1 1  -32   22   20 o   19.860   3.2814   4.5520   0.9071   3.4898   1.6773   5.8030   1.9753   17.263   4.7229   22.457   4.5567 -5.193918 6.562780 
1 1 1  -32   22   21 o   15.986   3.4601   2.2264   0.9729   6.3529   2.5037  -0.3963   1.5913   22.751   5.5451   9.2203   4.1403 13.53103 6.920292 
1 1 1  -32   22   22 o   29.220   2.5831   9.3276   1.0667   8.9211   2.1228   9.7382   2.1443   28.534   3.7197   29.905   3.5851 -1.371141 5.166101 
1 1 1  -32   22   23 o   13.907   3.8587   1.9167   1.1173   1.4070   2.2610   2.4146   2.2088   13.105   5.3815   14.708   5.5315 -1.602685 7.717420 
1 1 1  -32   22   24 o   8.3595   2.7283  -1.5541   0.7836  -3.2625   1.4500   0.4547   1.7050   6.1136   3.0399   10.605   4.5315 -4.491776 5.456657 
1 1 1  -32   22   25 o   11.448   3.2488   0.9534   0.8371   1.6527   1.4715   0.0307   1.9415   12.408   4.5407   10.487   4.6478 1.921082 6.497698 
1 1 1  -32   22   26 o   12.568   5.2035   0.0000   0.0000  ?   ?    1.3332   2.1350  ?   ?    12.568   5.2035      ?      ? 
1 1 1  -32   23    1 o   27.679   2.4952   8.0862   0.9584   6.6755   1.9753   9.4157   1.8616   25.170   3.9240   30.188   3.0834 -5.018759 4.990472 
1 1 1  -32   23    2 o   42.808   2.3331   18.773   1.3882   21.452   3.2164   16.739   2.4422   45.339   3.5471   40.278   3.0318 5.061142 4.666164 
1 1 1  -32   23    3 o   49.203   2.0754   24.678   1.4293   28.348   3.2133   21.737   2.5743   52.400   3.0661   46.006   2.7978 6.393772 4.150781 
1 1 1  -32   23    4 o   19.594   3.7921   4.2889   1.0789   5.5849   2.4330   3.2563   1.9384   22.090   5.5175   17.099   5.2036 4.990875 7.584242 
1 1 1  -32   23    5 o   45.220   2.5501   20.503   1.5369   26.266   4.0858   17.028   2.4637   49.818   4.1007   40.622   3.0325 9.195286 5.100196 
1 1 1  -32   23    6 o   30.961   3.6841   10.520   1.1524   10.835   4.0765   10.396   1.6067   30.031   6.9241   31.890   2.5190 -1.859167 7.368104 
1 1 1  -32   23    7 o   15.314   3.9550   2.1440   0.9539   1.8186   3.4744   2.2671   1.3148   16.186   6.6629   14.442   4.2629 1.744340 7.909948 
1 1 1  -32   23    8 o   59.307   2.4024   34.544   1.5421   42.172   5.5327   31.596   2.1381   62.772   4.4069   55.841   1.9145 6.931499 4.804812 
1 1 1  -32   23    9 o   17.515   4.3665   2.9274   1.0151   4.6602   4.1626   2.3685   1.3425   20.319   7.6031   14.711   4.2964 5.607519 8.733097 
1 1 1  -32   23   10 o   49.903   2.6011   24.540   1.3336   30.262   5.0964   22.512   1.8063   52.691   4.8361   47.114   1.9170 5.576958 5.202193 
1 1 1  -32   23   11 o   52.625   2.2278   29.059   1.3524   27.980   4.1503   29.580   2.0060   51.234   4.0503   54.015   1.8569 -2.780617 4.455667 
1 1 1  -32   23   12 o   47.222   2.2173   22.089   1.2490   26.917   3.9444   19.851   1.8278   50.284   3.9221   44.160   2.0696 6.124550 4.434673 
1 1 1  -32   23   13 o   21.547   3.3472   5.2453   0.9746   4.7247   2.3562   5.6125   1.6620   20.041   5.6410   23.052   3.6048 -3.010349 6.694409 
1 1 1  -32   23   14 o   42.644   1.9368   18.886   1.1411   18.033   2.5559   19.575   2.0613   41.589   3.0728   43.699   2.3585 -2.109776 3.873584 
1 1 1  -32   23   15 o   9.9163   3.1402  -0.3472   0.8304   0.2427   2.1934  -0.7066   1.3363   11.732   5.0789   8.1002   3.6942 3.632066 6.280318 
1 1 1  -32   23   16 o   36.844   2.0686   14.205   1.0536   13.415   2.3439   14.850   1.9139   35.723   3.2807   37.966   2.5205 -2.242802 4.137167 
1 1 1  -32   23   17 o   25.613   3.0226   7.2065   1.0214   7.3083   2.4392   7.1332   1.7572   25.228   5.0124   25.999   3.3793 -0.7712498 6.045123 
1 1 1  -32   23   18 o   14.729   3.4855   2.3434   0.8916   3.3331   1.7787   1.3486   1.7879   16.911   4.9475   12.547   4.9109 4.363757 6.970977 
1 1 1  -32   23   19 o   17.686   3.6213   3.6716   1.0911   1.2872   2.5221   5.4897   1.9231   13.535   5.6328   21.836   4.5528 -8.301257 7.242688 
1 1 1  -32   23   20 o   20.063   3.4846   4.7580   0.9974   6.2915   2.1166   3.3915   1.8862   23.265   4.7134   16.860   5.1335 6.404486 6.969135 
1 1 1  -32   23   21 f   23.362   3.2176   6.6228   0.9693   4.6356   2.3378   8.0302   1.6558   19.198   5.6891   27.525   3.0078 -8.326569 6.435267 
1 1 1  -32   23   22 o   13.916   3.6417   2.1143   0.9600   2.5835   1.9231   1.6466   1.9169   14.833   5.2140   12.999   5.0855 1.834797 7.283415 
1 1 1  -32   23   23 o   11.979   3.6449   0.6228   1.1131   0.2642   2.4914   0.9124   2.0122   11.993   5.2966   11.965   5.0087 0.2809238E-01 7.289778 
1 1 1  -32   23   24 o   12.338   3.4957   1.2798   0.9380   0.5007   1.7572   2.1719   2.0122   10.736   4.5943   13.939   5.2700 -3.202836 6.991439 
1 1 1  -32   23   25 o   14.123   3.6848   2.2760   0.9798   2.9276   2.0459   1.6773   1.8801   15.383   5.3808   12.864   5.0357 2.518470 7.369571 
1 1 1  -32   23   26 o   24.242   4.5955   0.0000   0.0000  ?   ?    7.1086   2.1473  ?   ?    24.242   4.5955      ?      ? 
1 1 1  -32   24    1 o   18.855   3.7568   4.0602   1.0686   3.1150   2.2333   4.9275   2.0490   16.829   5.6340   20.881   4.9712 -4.051231 7.513661 
1 1 1  -32   24    2 o   14.674   4.1664   1.5381   1.3068   2.5037   2.9583   0.7741   2.3409   16.400   6.3378   12.949   5.4102 3.450843 8.332891 
1 1 1  -32   24    3 o   18.454   3.1243   3.4185   1.0421  -0.3994   2.1043   7.1639   2.0644   10.882   4.8287   26.026   3.9661 -15.14409 6.248653 
1 1 1  -32   24    4 o   79.604   2.0126   63.793   2.1443   73.295   5.5081   57.735   3.5113   83.972   3.2797   75.236   2.3335 8.735695 4.025171 
1 1 1  -32   24    5 o   23.138   3.4156   5.8289   0.9516   6.1747   2.8508   5.6555   1.4285   22.895   6.1102   23.382   3.0546 -0.4876118 6.831163 
1 1 1  -32   24    6 o   26.638   3.9195   8.4946   1.0972   6.7430   3.8799   9.1853   1.5299   23.332   7.4111   29.945   2.5545 -6.612913 7.838955 
1 1 1  -32   24    7 o   19.463   4.3032   4.0259   1.0627   4.1380   4.4329   3.9905   1.3978   19.751   7.7322   19.175   3.7794 0.5760593 8.606403 
1 1 1  -32   24    8 o   12.039   3.6349   0.5066   0.9686   0.8294   2.8232   0.3379   1.4746   13.878   5.8767   10.200   4.2795 3.678215 7.269783 
1 1 1  -32   24    9 f   13.877   3.7885   1.1827   1.0032  -2.0367   4.0243   2.2518   1.3363   13.411   6.2305   14.343   4.3117 -0.9317617 7.576927 
1 1 1  -32   24   10 o   32.075   3.4424   10.763   1.1393   13.117   4.0919   9.8550   1.5790   33.174   6.3957   30.977   2.5487 2.196314 6.884777 
1 1 1  -32   24   11 o   14.375   3.9397   1.5858   1.0586  -0.1137   3.7724   2.2487   1.4715   14.399   6.4225   14.350   4.5646 0.4866409E-01 7.879325 
1 1 1  -32   24   12 o   28.301   3.9586   8.3726   1.1195   11.529   4.4206   7.3021   1.4991   30.040   7.3972   26.563   2.8219 3.477135 7.917172 
1 1 1  -32   24   13 o   40.930   1.8720   17.462   1.0393   16.159   2.4146   18.447   1.8248   39.357   3.0676   42.503   2.1466 -3.146290 3.744041 
1 1 1  -32   24   14 o   37.710   1.8802   14.619   0.9973   16.426   2.1688   13.081   1.8463   39.825   2.7230   35.596   2.5934 4.229080 3.760361 
1 1 1  -32   24   15 f   25.176   2.8229   6.6010   0.9688   8.4572   2.4330   5.3729   1.6097   27.846   4.3687   22.506   3.5762 5.340267 5.645793 
1 1 1  -32   24   16 o   12.631   3.2906   1.5179   0.7818   1.1950   1.5729   1.8371   1.5544   11.943   4.6200   13.318   4.6870 -1.374554 6.581273 
1 1 1  -32   24   17 o   14.175   3.8117   1.9583   1.0122   2.3531   2.5528   1.6988   1.6773   15.259   5.8894   13.092   4.8407 2.167393 7.623446 
1 1 1  -32   24   18 o   34.005   2.1001   12.175   0.9970   11.904   2.1719   12.405   1.8432   33.496   3.2420   34.514   2.6702 -1.017727 4.200112 
1 1 1  -32   24   19 o   11.103   3.4226   0.0142   0.8874   1.9261   2.5835  -0.9861   1.3517   14.470   5.8220   7.7347   3.6001 6.735803 6.845148 
1 1 1  -32   24   20 o   14.100   3.6027   2.1826   0.9218   2.1504   1.9354   2.2118   1.7603   14.104   5.2028   14.096   4.9850 0.8206367E-02 7.205488 
1 1 1  -32   24   21 o   13.929   3.5673   1.4461   0.9168   4.8753   2.5498  -0.4792   1.4316   19.301   5.9873   8.5564   3.8800 10.74434 7.134538 
1 1 1  -32   24   22 o   9.7602   3.1045  -1.0404   0.8670  -2.6235   1.4285   1.4039   2.2057   6.4756   3.1864   13.045   5.3290 -6.569189 6.209005 
1 1 1  -32   24   23 o   29.911   2.6872   9.9677   1.1254   9.4618   2.3839   10.420   2.1320   28.927   4.1205   30.895   3.4503 -1.968271 5.374305 
1 1 1  -32   24   24 o   31.634   2.5108   11.176   1.0866   13.981   2.1535   8.3190   2.1934   36.136   2.9797   27.133   4.0420 9.003195 5.021550 
1 1 1  -32   24   25 o   6.2518   3.0938   0.0000   0.0000  ?   ?   -2.9123   1.4377  ?   ?    6.2518   3.0938      ?      ? 
1 1 1  -32   25    1 o   15.084   3.8442   2.2453   1.0577   3.2317   2.2979   1.4039   1.9599   17.013   5.7148   13.154   5.1431 3.858838 7.688342 
1 1 1  -32   25    2 o   33.490   2.7951   11.944   1.2571   11.714   3.0382   12.107   2.1443   32.851   4.6242   34.129   3.1414 -1.277466 5.590288 
1 1 1  -32   25    3 o   68.439   1.8724   48.012   1.7820   49.413   4.0151   46.894   3.2041   69.146   2.9033   67.731   2.3653 1.415642 3.744868 
1 1 1  -32   25    4 o   17.831   3.6902   3.1583   1.2229  -1.9661   3.8554   5.5388   1.7910   13.174   6.1119   22.488   4.1369 -9.313764 7.380353 
1 1 1  -32   25    5 o   25.230   3.8365   6.5150   1.0058   9.2221   3.9045   5.5757   1.3548   27.239   7.0968   23.221   2.9171 4.018284 7.672925 
1 1 1  -32   25    6 o   25.479   3.6200   7.2915   0.9787   7.2346   3.4068   7.3144   1.3732   24.269   6.7675   26.690   2.5725 -2.420763 7.239969 
1 1 1  -32   25    7 o   18.993   3.9031   3.9752   1.0129   2.2794   3.9875   4.5527   1.3578   17.099   7.0973   20.887   3.2504 -3.787552 7.806174 
1 1 1  -32   25    8 o   25.727   4.2749   7.2601   1.0936   8.8934   4.6326   6.7553   1.4316   25.881   8.0788   25.573   2.7989 0.3076534 8.549874 
1 1 1  -32   25    9 o   12.915   3.9842   0.1917   1.3746   0.4792   2.6819  -0.1106   2.8201   13.108   5.6443   12.722   5.6248 0.3852224 7.968453 
1 1 1  -32   25   10 o   17.957   3.8840   3.3882   0.9121   2.3194   4.0212   3.7018   1.1796   17.073   7.1093   18.841   3.1305 -1.768452 7.768030 
1 1 1  -32   25   11 o   17.678   4.0137   3.4101   1.1241   1.5729   3.8461   4.1687   1.5882   16.028   6.8258   19.329   4.2248 -3.301395 8.027498 
1 1 1  -32   25   12 f   17.984   4.1730   3.4448   0.9982   4.0704   3.9721   3.2348   1.3332   18.916   7.3368   17.052   3.9783 1.863909 8.346048 
1 1 1  -32   25   13 o   25.160   2.4664   6.5700   0.8609   8.1131   2.0275   5.4313   1.4961   27.600   3.6730   22.719   3.2925 4.881178 4.932722 
1 1 1  -32   25   14 o   35.716   2.2285   12.807   1.0491   16.168   2.8447   10.844   1.6620   39.001   3.6469   32.431   2.5623 6.570393 4.457070 
1 1 1  -32   25   15 f   8.3872   2.7049  -0.9221   0.7184  -1.7633   1.3425   0.0461   1.5452   6.9453   3.3356   9.8290   4.2590 -2.883756 5.409735 
1 1 1  -32   25   16 o   19.931   3.6340   4.5181   0.9686   5.6832   2.5958   3.8246   1.5452   21.513   5.8710   18.350   4.2841 3.162571 7.267906 
1 1 1  -32   25   17 o   21.803   3.4196   5.3096   1.0589   8.5954   2.5405   2.9614   1.8155   27.677   4.5896   15.928   5.0706 11.74928 6.839267 
1 1 1  -32   25   18 o   12.038   3.4883   0.7736   0.8663   2.5498   2.4422  -0.2028   1.3425   15.324   5.8024   8.7527   3.8738 6.571569 6.976666 
1 1 1  -32   25   19 o   14.175   3.4476   2.2386   0.8489   2.7371   1.6558   1.7142   1.7418   15.298   4.8396   13.052   4.9115 2.245897 6.895271 
1 1 1  -32   25   20 f   12.304   3.6373   1.0272   1.0474   0.7956   2.4422   1.2012   1.8340   12.505   5.3855   12.103   4.8904 0.4017496 7.274639 
1 1 1  -32   25   21 f   9.4230   3.0515  -1.0924   0.9554  -2.7218   2.2364   0.1229   1.6681   8.7623   4.2317   10.084   4.3977 -1.321352 6.103043 
1 1 1  -32   25   22 o   16.230   3.6337   3.2095   0.9658   2.2702   1.9661   4.1165   1.8985   14.176   5.2410   18.284   5.0347 -4.107870 7.267460 
1 1 1  -32   25   23 o   31.728   2.7903   11.097   1.2280   14.700   2.8416   8.3558   2.1627   36.197   3.9252   27.259   3.9669 8.937761 5.580678 
1 1 1  -32   25   24 o   7.6290   3.6501   0.0000   0.0000  ?   ?   -1.6773   1.5698  ?   ?    7.6290   3.6501      ?      ? 
1 1 1  -32   26    1 f   29.183   3.3555   9.8815   1.2432   6.9458   2.8140   12.205   2.2272   24.202   5.8663   34.164   3.2596 -9.962475 6.711035 
1 1 1  -32   26    2 o   21.609   3.9717   5.3248   1.1621   6.3959   3.0351   4.6602   1.8831   22.933   6.3853   20.285   4.7251 2.647516 7.943463 
1 1 1  -32   26    3 o   25.893   3.3751   7.6066   1.1614   6.3683   2.6204   8.5924   2.0859   23.275   5.6730   28.511   3.6581 -5.235937 6.750172 
1 1 1  -32   26    4 o   47.135   2.4689   21.839   1.3063   27.799   4.5220   19.418   1.8371   50.614   4.4671   43.656   2.1040 6.958416 4.937816 
1 1 1  -32   26    5 o   16.923   4.2226   2.8044   0.9812   3.0106   4.2947   2.7433   1.2718   18.114   7.4240   15.731   4.0256 2.383638 8.445193 
1 1 1  -32   26    6 o   18.016   3.9790   3.5077   1.0065   1.9446   4.1073   4.0151   1.3332   16.791   7.0981   19.241   3.5980 -2.449953 7.957945 
1 1 1  -32   26    7 o   29.233   2.8152   8.9234   1.0317   9.9471   2.9338   8.3681   1.5913   30.019   4.8866   28.448   2.7969 1.570883 5.630354 
1 1 1  -32   26    8 o   18.070   4.4491   3.4026   1.1449   5.2070   4.0612   2.6941   1.5944   20.626   7.5438   15.513   4.7189 5.113298 8.898202 
1 1 1  -32   26    9 o   36.441   3.5977   14.923   1.2143   14.743   4.5773   14.988   1.6527   34.569   6.8644   38.313   2.1569 -3.744324 7.195325 
1 1 1  -32   26   10 o   30.522   3.6080   11.800   1.0661   7.6554   3.5328   13.591   1.5268   24.552   6.9061   36.492   2.0919 -11.94013 7.216012 
1 1 1  -32   26   11 o   14.544   3.9093   1.3718   1.2105   4.1871   2.7249  -0.8786   2.1780   18.696   6.2232   10.392   4.7331 8.304056 7.818591 
1 1 1  -32   26   12 o   20.271   4.2541   4.6623   1.1612   6.2423   3.5727   3.9014   1.7203   22.067   7.1220   18.476   4.6545 3.591042 8.508108 
1 1 1  -32   26   13 o   17.697   3.3878   3.6440   0.9085   2.2733   2.1565   4.6418   1.5698   14.885   5.4918   20.510   3.9686 -5.625014 6.775656 
1 1 1  -32   26   14 o   21.308   3.1654   4.5405   0.9244   9.5846   2.6296   1.8063   1.4254   29.524   4.4533   13.091   4.4996 16.43316 6.330770 
1 1 1  -32   26   15 o   13.905   3.3869   2.0446   0.8253   1.3640   1.9722   2.5344   1.4193   12.868   5.1211   14.942   4.4337 -2.074583 6.773768 
1 1 1  -32   26   16 o   19.091   3.7092   4.3261   1.0221   5.1978   2.3040   3.6311   1.8371   20.670   5.4823   17.512   4.9976 3.158747 7.418351 
1 1 1  -32   26   17 o   11.854   3.3506   1.0983   0.8486   1.3240   1.7725   0.8909   1.6282   12.384   4.8781   11.324   4.5945 1.060309 6.701139 
1 1 1  -32   26   18 o   31.069   2.6414   10.373   1.0586   11.068   2.8262   9.9563   1.6927   31.311   4.5132   30.826   2.7455 0.4842720 5.282700 
1 1 1  -32   26   19 f   19.135   3.4597   4.4940   0.9626   3.3884   2.0982   5.4313   1.7787   16.568   5.4609   21.702   4.2494 -5.134235 6.919458 
1 1 1  -32   26   20 o   10.320   3.3272  -0.8040   0.9808   1.1366   2.5805  -1.9937   1.5821   13.180   5.6014   7.4608   3.5923 5.719124 6.654331 
1 1 1  -32   26   21 o   34.100   2.2031   12.386   1.0573   14.266   2.2671   10.743   1.9814   36.523   3.1037   31.677   3.1275 4.845486 4.406187 
1 1 1  -32   26   22 o   21.342   3.1900   5.4178   0.9319   5.2562   1.9046   5.5726   1.8248   20.894   4.6756   21.791   4.3410 -0.8969898 6.380059 
1 1 1  -32   26   23 o   12.751   3.5534   0.4353   1.1812  -3.7724   3.1181   3.0013   1.9016   9.9424   4.8457   15.559   5.1987 -5.616683 7.106893 
1 1 1  -32   26   24 o   8.2782   3.8798   0.0000   0.0000  ?   ?   -1.1028   1.6189  ?   ?    8.2782   3.8798      ?      ? 
1 1 1  -32   27    1 o   30.729   2.6909   9.7194   1.1308   13.916   2.7832   6.8475   1.9046   36.096   3.8553   25.362   3.7550 10.73431 5.381770 
1 1 1  -32   27    2 o   14.671   3.6491   1.9666   1.0503   0.0338   2.4361   3.4314   1.8463   12.047   5.2836   17.295   5.0345 -5.248110 7.298124 
1 1 1  -32   27    3 o   46.220   3.1058   23.068   1.6611   23.516   5.1118   22.853   2.4607   45.355   5.6353   47.085   2.6130 -1.729908 6.211622 
1 1 1  -32   27    4 o   24.154   3.7315   6.4060   1.0781   7.6032   3.3700   5.8429   1.5852   24.729   6.6630   23.579   3.3614 1.150637 7.462901 
1 1 1  -32   27    5 o   35.762   3.9978   14.283   1.2109   15.529   5.1947   13.904   1.5790   34.618   7.7042   36.906   2.1392 -2.288338 7.995645 
1 1 1  -32   27    6 o   18.930   4.3346   3.5280   1.0266   7.4004   3.9383   2.1627   1.3885   23.822   7.4514   14.038   4.4309 9.783915 8.669236 
1 1 1  -32   27    7 o   17.937   3.0725   3.6983   0.9226  -2.2733   3.3393   5.9781   1.2749   11.817   5.5444   24.058   2.6496 -12.24090 6.144987 
1 1 1  -32   27    8 o   23.493   3.4527   5.0242   0.8774   11.127   3.4499   2.9430   1.1766   30.646   5.8384   16.340   3.6876 14.30579 6.905471 
1 1 1  -32   27    9 o   17.994   4.1503   3.3449   0.9046   4.2639   4.1718   3.0904   1.1551   19.194   7.5037   16.794   3.5487 2.400543 8.300532 
1 1 1  -32   27   10 o   26.552   3.8568   6.3639   1.0251   14.349   4.4698   3.9875   1.3302   33.985   6.8163   19.118   3.6106 14.86709 7.713500 
1 1 1  -32   27   11 o   22.217   4.1224   5.5750   1.0210   6.0611   4.2025   5.4190   1.3486   21.622   7.6968   22.812   2.9559 -1.190029 8.244891 
1 1 1  -32   27   12 o   12.687   3.4509   1.3868   0.8628   1.0998   2.0920   1.5882   1.4684   12.738   5.1944   12.637   4.5445 0.1009111 6.901818 
1 1 1  -32   27   13 o   17.026   3.5360   3.3745   0.9404   2.2456   2.3593   4.1226   1.5636   14.928   5.6881   19.124   4.2022 -4.196734 7.071950 
1 1 1  -32   27   14 f   19.130   3.2909   4.0648   0.9081   6.8966   2.1780   2.0398   1.5575   24.564   4.6035   13.696   4.7039 10.86753 6.581738 
1 1 1  -32   27   15 o   17.526   3.8664   3.6520   1.0316   3.8339   2.6051   3.5328   1.7080   17.700   6.0831   17.352   4.7743 0.3480606 7.732862 
1 1 1  -32   27   16 o   14.997   3.5461   2.5652   0.8751   2.8570   1.9538   2.3286   1.5852   15.654   5.2696   14.340   4.7465 1.314130 7.092157 
1 1 1  -32   27   17 o   37.133   2.3663   14.644   1.1231   15.265   3.0290   14.279   1.7848   37.155   4.0761   37.110   2.4048 0.4483795E-01 4.732613 
1 1 1  -32   27   18 o   18.000   3.8813   3.8056   1.0338   6.1379   2.7187   2.3747   1.6681   21.679   6.0456   14.321   4.8691 7.357959 7.762624 
1 1 1  -32   27   19 o   28.513   2.4494   8.6427   0.9687   11.425   2.2487   6.5372   1.7019   32.467   3.4630   24.559   3.4650 7.908939 4.898818 
1 1 1  -32   27   20 o   23.105   3.5482   6.4937   1.0848   5.7723   2.7371   6.9673   1.7971   20.921   6.1428   25.288   3.5533 -4.366453 7.096455 
1 1 1  -32   27   21 o   9.7481   3.0279  -0.8186   0.8172   1.7664   2.0183  -2.5774   1.3732   13.212   5.2050   6.2843   3.0953 6.927586 6.055771 
1 1 1  -32   27   22 o   29.640   3.1109   10.231   1.2175   9.8458   2.8170   10.525   2.1443   28.288   5.1714   30.991   3.4594 -2.703211 6.221830 
1 1 1  -32   27   23 o   23.526   4.9190   0.0000   0.0000  ?   ?    6.8291   2.2395  ?   ?    23.526   4.9190      ?      ? 
1 1 1  -32   28    1 o   19.857   3.8731   4.6951   1.2498   2.0705   2.8232   6.7799   2.2426   15.282   6.1118   24.433   4.7590 -9.151557 7.746102 
1 1 1  -32   28    2 o   18.214   3.3196   3.6349   0.9530   6.5157   2.1043   1.2503   1.7418   24.063   4.5385   12.366   4.8457 11.69721 6.639183 
1 1 1  -32   28    3 o   21.741   4.1741   4.9159   0.9864   7.9473   4.0643   3.9444   1.3025   24.452   7.5538   19.029   3.5544 5.422533 8.348299 
1 1 1  -32   28    4 o   14.777   3.9626   1.8724   0.9019   0.8479   4.1533   2.1565   1.1520   15.603   6.8707   13.952   3.9499 1.650445 7.925123 
1 1 1  -32   28    5 o   37.976   2.5466   14.960   1.0477   16.232   3.6004   14.438   1.4776   38.302   4.7000   37.650   1.9623 0.6515503 5.093245 
1 1 1  -32   28    6 o   23.871   3.7501   7.7887   1.0367   2.5436   4.0643   9.5846   1.3916   17.161   7.1467   30.581   2.2753 -13.42007 7.500119 
1 1 1  -32   28    7 o   18.661   4.2710   3.7327   1.0218   3.5236   4.7002   3.7908   1.3056   18.699   7.7298   18.622   3.6351 0.7635689E-01 8.541925 
1 1 1  -32   28    8 o   19.725   3.7577   4.6283   0.9789   1.5299   4.1195   5.5941   1.2841   16.215   6.9891   23.236   2.7632 -7.020685 7.515480 
1 1 1  -32   28    9 o   47.221   3.1591   24.116   1.3455   24.745   5.5542   23.916   1.7756   45.922   6.0475   48.520   1.8298 -2.598274 6.318213 
1 1 1  -32   28   10 o   32.697   3.5019   11.030   1.0963   14.604   4.3807   9.8365   1.4623   34.449   6.5933   30.945   2.3627 3.504251 7.003853 
1 1 1  -32   28   11 o   17.622   4.3839   3.0866   0.9944   5.9505   4.1718   2.1903   1.3056   21.222   7.6572   14.022   4.2712 7.200184 8.767890 
1 1 1  -32   28   12 o   38.880   2.1385   15.766   1.1242   16.527   2.7433   15.237   1.9046   39.367   3.4843   38.394   2.4804 0.9731979 4.276994 
1 1 1  -32   28   13 o   30.912   2.0993   9.9054   0.9014   11.388   2.0951   8.7859   1.5821   32.796   3.1941   29.027   2.7252 3.769484 4.198692 
1 1 1  -32   28   14 o   21.095   3.0971   4.8818   0.8617   6.8291   2.1934   3.6219   1.4193   24.319   4.6765   17.871   4.0619 6.448225 6.194207 
1 1 1  -32   28   15 o   15.119   3.8921   2.5029   1.0285   3.0874   2.6358   2.1289   1.6865   16.324   6.0617   13.914   4.8836 2.410985 7.784204 
1 1 1  -32   28   16 o   36.345   2.1029   13.840   1.0683   15.498   2.4084   12.518   1.9200   38.160   3.1557   34.530   2.7802 3.629868 4.205701 
1 1 1  -32   28   17 o   11.663   3.3934   0.8795   0.8951   0.1137   2.3470   1.3517   1.4469   11.529   5.1099   11.797   4.4663 -0.2677402 6.786702 
1 1 1  -32   28   18 o   18.363   3.2925   3.9560   0.8627   5.3944   1.9292   2.7924   1.5606   21.365   4.6448   15.362   4.6678 6.002477 6.584988 
1 1 1  -32   28   19 o   28.113   3.2374   9.5489   1.0721   7.4619   2.8201   10.829   1.7295   24.130   5.8875   32.095   2.6944 -7.964563 6.474730 
1 1 1  -32   28   20 o   17.737   3.4927   3.8250   0.9506   5.6095   2.0459   2.2764   1.7756   21.460   4.8764   14.014   5.0016 7.445464 6.985378 
1 1 1  -32   28   21 o   26.052   2.6666   7.4131   0.9653   9.4280   2.2518   5.9013   1.6896   29.013   3.8806   23.092   3.6584 5.920910 5.333236 
1 1 1  -32   28   22 o   8.1693   3.8917   0.0000   0.0000  ?   ?   -1.6128   1.7388  ?   ?    8.1693   3.8917      ?      ? 
1 1 1  -32   29    1 o   14.697   4.3747   1.2747   1.5569   1.9046   2.8293   0.5038   3.4621   15.058   6.0784   14.337   6.2934 0.7207661 8.749453 
1 1 1  -32   29    2 o   20.285   4.6239   4.8958   1.4082   5.2316   4.1718   4.7247   2.1258   20.479   7.6217   20.092   5.2374 0.3869724 9.247770 
1 1 1  -32   29    3 o   24.006   3.5749   7.1074   0.9503   4.9828   3.1826   8.0118   1.3548   20.095   6.7256   27.918   2.4263 -7.822689 7.149887 
1 1 1  -32   29    4 o   27.502   4.3216   7.5938   1.0476   12.583   5.1087   6.3068   1.3179   30.304   8.2213   24.700   2.6678 5.603983 8.643282 
1 1 1  -32   29    5 o   43.781   2.8498   19.379   1.1481   23.341   4.9029   18.168   1.4991   45.253   5.4173   42.309   1.7717 2.944023 5.699619 
1 1 1  -32   29    6 o   24.883   3.7305   6.7686   0.9168   7.9688   3.6649   6.3683   1.2227   24.890   7.0447   24.877   2.4574 0.1296425E-01 7.461037 
1 1 1  -32   29    7 o   19.149   4.2478   3.8590   0.9404   5.2285   4.3715   3.4836   1.1981   20.414   7.7531   17.884   3.4735 2.529612 8.495603 
1 1 1  -32   29    8 o   22.623   3.8420   6.8053   1.0112   2.1965   4.4851   8.1469   1.3056   17.082   7.3260   28.163   2.3179 -11.08065 7.683910 
1 1 1  -32   29    9 o   23.181   3.8618   7.2515   1.1197   2.1596   4.4790   8.9487   1.4930   16.942   7.2949   29.420   2.5374 -12.47768 7.723560 
1 1 1  -32   29   10 o   41.650   4.3584   23.091   1.3748   16.140   5.7231   25.289   1.8094   33.462   8.5256   49.838   1.8153 -16.37598 8.716714 
1 1 1  -32   29   11 o   17.420   3.8642   3.4987   0.9830   3.1703   3.2133   3.6434   1.4162   16.879   6.5882   17.962   4.0403 -1.082945 7.728412 
1 1 1  -32   29   12 o   39.395   2.0915   15.682   1.0514   19.016   2.9891   13.873   1.6220   42.069   3.5526   36.722   2.2085 5.346771 4.183096 
1 1 1  -32   29   13 o   29.720   2.3777   9.5848   0.9517   8.3835   2.1842   10.512   1.6865   27.685   3.9448   31.755   2.6556 -4.070169 4.755346 
1 1 1  -32   29   14 o   28.233   2.3783   8.3478   0.9229   10.045   2.2395   7.1578   1.5698   30.439   3.6786   26.028   3.0156 4.411268 4.756698 
1 1 1  -32   29   15 o   42.189   1.9747   18.320   1.1232   21.160   2.8385   16.460   1.8586   44.521   3.1879   39.857   2.3315 4.663883 3.949497 
1 1 1  -32   29   16 o   8.5451   2.8096  -0.6617   0.7014  -0.6943   2.0736  -0.6451   1.0598   10.048   4.5889   7.0424   3.2431 3.005487 5.619181 
1 1 1  -32   29   17 f   20.697   3.0491   5.1894   0.8412   3.4406   2.0214   6.4358   1.4408   16.741   5.3525   24.653   2.9221 -7.911495 6.098161 
1 1 1  -32   29   18 o   19.511   3.6186   4.6234   1.0187   6.0703   2.2364   3.4130   1.8708   22.317   5.1171   16.705   5.1178 5.611860 7.237191 
1 1 1  -32   29   19 o   13.040   3.6677   1.4723   0.9919   3.0136   2.4207   0.4024   1.6804   15.657   5.8101   10.424   4.4778 5.232242 7.335406 
1 1 1  -32   29   20 o   8.8972   2.8620  -0.5538   0.7521   0.3195   1.8278  -1.1643   1.2780   10.614   4.6162   7.1802   3.3844 3.434048 5.723927 
1 1 1  -32   29   21 o   6.9968   3.3478   0.0000   0.0000  ?   ?   -1.4746   1.3210  ?   ?    6.9968   3.3478      ?      ? 
1 1 1  -32   30    1 o   12.556   3.8088   0.2483   1.2730   1.6220   2.3101  -1.4377   2.8355   13.808   5.5262   11.304   5.2431 2.504390 7.617674 
1 1 1  -32   30    2 o   30.171   3.1252   8.1512   0.9531   15.523   4.1411   5.9474   1.2380   36.378   5.6916   23.964   2.5831 12.41420 6.250360 
1 1 1  -32   30    3 o   11.399   3.6290  -0.2730   1.0027  -3.2717   4.1011   0.6973   1.3271   12.443   5.9404   10.355   4.1700 2.087793 7.257924 
1 1 1  -32   30    4 o   40.108   2.5550   16.396   1.0784   19.221   3.9260   15.326   1.4868   41.443   4.7366   38.772   1.9174 2.671089 5.110002 
1 1 1  -32   30    5 o   34.595   3.0241   11.094   1.0446   18.641   4.4605   8.7859   1.3640   39.971   5.5797   29.218   2.3341 10.75344 6.048223 
1 1 1  -32   30    6 o   26.446   4.3553   8.6852   1.1174   8.1408   4.9428   8.8443   1.4438   23.633   8.3539   29.259   2.4673 -5.625557 8.710621 
1 1 1  -32   30    7 o   16.468   3.5971   3.0165   0.8498   1.9784   3.1457   3.4007   1.1643   15.312   6.3265   17.625   3.4253 -2.312272 7.194198 
1 1 1  -32   30    8 o   24.226   3.8184   6.8656   0.8731   7.0072   3.7663   6.8229   1.1366   22.686   7.3114   25.767   2.2056 -3.081467 7.636878 
1 1 1  -32   30    9 o   20.681   4.4472   4.6711   1.0037   7.2253   4.8046   3.9967   1.2687   22.262   8.1991   19.100   3.4473 3.161339 8.894371 
1 1 1  -32   30   10 o   11.296   3.7941  -1.5693   1.3451  -0.7004   3.9844  -2.0122   2.0306   13.756   6.3151   8.8351   4.2073 4.920846 7.588251 
1 1 1  -32   30   11 o   12.265   3.7210   0.2417   1.0044  -4.0090   4.6111   1.4254   1.2841   12.669   6.1083   11.861   4.2513 0.8086042 7.442084 
1 1 1  -32   30   12 o   38.795   1.9006   15.541   1.0030   16.899   2.4422   14.595   1.7019   39.976   3.0547   37.615   2.2622 2.360409 3.801146 
1 1 1  -32   30   13 o   32.472   2.1893   10.279   0.9303   17.194   2.6358   6.5065   1.4377   40.096   3.2868   24.848   2.8930 15.24806 4.378689 
1 1 1  -32   30   14 o   15.148   3.5012   2.6711   0.8396   3.2010   2.0122   2.2917   1.4408   16.211   5.3478   14.086   4.5204 2.124904 7.002322 
1 1 1  -32   30   15 o   19.568   3.6404   4.7491   1.0236   3.7018   2.8692   5.3299   1.5913   17.058   6.3264   22.078   3.6037 -5.020403 7.280825 
1 1 1  -32   30   16 o   29.131   2.9575   9.3535   0.9950   10.224   2.9829   8.9180   1.4930   29.043   5.3348   29.220   2.5548 -0.1768227 5.914977 
1 1 1  -32   30   17 o   12.509   3.2592   1.2690   0.7619   3.2901   1.9814   0.0061   1.2380   16.345   5.3067   8.6722   3.7853 7.672719 6.518418 
1 1 1  -32   30   18 o   9.0687   2.9346  -0.3720   0.7320  -0.1106   2.1197  -0.5100   1.1182   10.707   4.7939   7.4305   3.3862 3.276445 5.869249 
1 1 1  -32   30   19 o   15.739   3.4793   3.0295   0.8576   2.8723   1.9876   3.1488   1.5084   15.293   5.3079   16.184   4.4998 -0.8907061 6.958543 
1 1 1  -32   30   20 o   17.873   4.4540   0.0000   0.0000  ?   ?    3.8492   1.5882  ?   ?    17.873   4.4540      ?      ? 
1 1 1  -32   31    1 o   21.054   4.0780   5.2431   0.9750   5.0381   4.3530   5.3023   1.2564   19.593   7.6638   22.516   2.7901 -2.923510 8.155930 
1 1 1  -32   31    2 o   11.700   3.2378   0.7977   0.7869  -1.3087   2.6911   1.6681   1.1121   11.036   5.1146   12.365   3.9717 -1.328673 6.475666 
1 1 1  -32   31    3 o   56.620   2.6256   33.782   1.4016   36.283   5.6156   32.950   1.8678   56.283   4.9887   56.957   1.6396 -0.6735001 5.251243 
1 1 1  -32   31    4 o   14.492   4.5562   0.3261   1.8327   2.7310   4.2762  -1.4776   3.2072   17.058   7.2285   11.925   5.5486 5.133164 9.112486 
1 1 1  -32   31    5 o   15.707   3.7089   2.6011   0.8096   3.9352   2.7771   2.0521   1.1428   17.880   6.2675   13.534   3.9677 4.346452 7.417853 
1 1 1  -32   31    6 o   14.563   3.8708   1.8565   0.9234   0.0000   4.2516   2.3716   1.1796   14.638   6.6525   14.489   3.9594 0.1489773 7.741641 
1 1 1  -32   31    7 f   24.596   4.2778   5.8663   1.0097   12.402   4.7677   4.1103   1.2810   29.529   7.9113   19.663   3.2575 9.866507 8.555666 
1 1 1  -32   31    8 o   27.494   4.2576   7.7991   0.9848   12.982   5.0104   6.5311   1.2257   29.878   8.1579   25.111   2.4406 4.767195 8.515123 
1 1 1  -32   31    9 o   12.151   3.9884  -2.4551   1.7609  -6.0887   3.7847   0.7066   3.2932   10.374   5.1093   13.928   6.1256 -3.553482 7.976732 
1 1 1  -32   31   10 o   24.956   3.6525   7.3372   0.9086   7.3236   3.4621   7.3421   1.2319   23.255   6.9299   26.658   2.3105 -3.403538 7.304904 
1 1 1  -32   31   11 o   11.666   3.8036  -0.8721   1.4099  -0.9062   3.3946  -0.8479   2.4115   12.569   5.7942   10.763   4.9293 1.806034 7.607274 
1 1 1  -32   31   12 o   23.556   2.9221   5.9644   0.8783   7.8520   2.4177   4.8875   1.3793   25.754   4.8712   21.359   3.2289 4.394279 5.844136 
1 1 1  -32   31   13 o   15.924   3.2780   2.8673   0.7799   4.5619   1.9169   1.7050   1.3148   19.374   4.9330   12.474   4.3183 6.899112 6.556026 
1 1 1  -32   31   14 o   19.153   3.4523   4.3872   0.8857   4.4145   2.4177   4.3715   1.3978   18.551   5.8453   19.755   3.6749 -1.203886 6.904532 
1 1 1  -32   31   15 o   31.882   2.3741   10.013   0.9741   15.784   2.8815   7.0656   1.4715   37.892   3.8023   25.872   2.8438 12.01950 4.748127 
1 1 1  -32   31   16 o   11.886   3.3133   1.0019   0.7359   2.8907   2.1995   0.0522   1.1059   15.458   5.5617   8.3131   3.6026 7.145056 6.626612 
1 1 1  -32   31   17 o   28.001   2.7202   8.1304   1.0039   12.801   2.8047   5.5265   1.5636   33.541   4.1810   22.460   3.4810 11.08137 5.440386 
1 1 1  -32   31   18 o   9.0316   2.8356  -0.2521   0.7406  -0.9124   1.5206   0.3748   1.4438   8.2555   3.8332   9.8077   4.1797 -1.552227 5.671265 
1 1 1  -32   31   19 o   14.841   4.6278   0.0000   0.0000  ?   ?    2.6696   1.5206  ?   ?    14.841   4.6278      ?      ? 
1 1 1  -32   32    1 o   11.898   3.8649   0.2049   0.9451   0.6881   4.1994   0.0645   1.2196   15.014   6.7344   8.7827   3.7944 6.231565 7.729793 
1 1 1  -32   32    2 o   28.321   3.5274   9.4486   0.9712   8.9242   3.5113   9.6491   1.3425   26.028   6.7055   30.615   2.1925 -4.586987 7.054826 
1 1 1  -32   32    3 o   12.663   3.9617   0.7571   0.8881   0.2734   4.6141   0.8724   1.0998   15.188   6.9098   10.139   3.8776 5.048915 7.923479 
1 1 1  -32   32    4 o   12.339   3.9812   0.5393   0.8348   0.5622   4.7954   0.5345   1.0107   15.581   7.0770   9.0964   3.6490 6.484914 7.962406 
1 1 1  -32   32    5 o   15.432   3.7298   2.2476   0.9243  -1.2687   4.5312   3.1488   1.1612   14.036   6.5556   16.828   3.5597 -2.792372 7.459692 
1 1 1  -32   32    6 o   26.492   3.5612   7.0232   0.8868   11.330   3.8523   5.7354   1.1520   29.468   6.6881   23.516   2.4494 5.951767 7.122486 
1 1 1  -32   32    7 o   11.516   3.7220   0.2887   0.7896  -0.7096   4.3530   0.5100   0.9646   14.138   6.5342   8.8941   3.5661 5.243941 7.443983 
1 1 1  -32   32    8 o   23.982   4.1686   7.3806   0.9023   6.2884   4.8415   7.6308   1.1090   20.700   8.0854   27.265   2.0337 -6.564962 8.337229 
1 1 1  -32   32    9 o   32.750   3.9450   10.874   0.9545   17.427   5.2347   9.4126   1.1674   35.190   7.6514   30.309   1.9258 4.881622 7.890015 
1 1 1  -32   32   10 o   13.437   3.7887   1.2829   0.8755  -1.4961   4.7124   1.9169   1.0752   13.856   6.5216   13.018   3.8583 0.8376465 7.577466 
1 1 1  -32   32   11 o   18.307   4.6561   3.3714   0.9438   8.8320   5.0411   2.1135   1.1612   23.033   8.4068   13.582   4.0052 9.451240 9.312120 
1 1 1  -32   32   12 o   15.889   3.1924   2.8990   0.7037   3.2655   1.9446   2.6911   1.1028   16.349   5.2521   15.428   3.6305 0.9208040 6.384713 
1 1 1  -32   32   13 f   26.617   2.9611   7.8461   0.8910   8.4449   2.7371   7.5571   1.3210   26.290   5.3911   26.944   2.4513 -0.6537361 5.922255 
1 1 1  -32   32   14 o   14.729   3.5348   2.4414   0.8228   2.2456   2.5559   2.5344   1.2134   14.639   5.8287   14.819   4.0006 -0.1804504 7.069535 
1 1 1  -32   32   15 o   29.304   2.2075   9.1700   0.8776   9.6584   2.1228   8.8258   1.4961   29.639   3.5810   28.969   2.5822 0.6701374 4.414927 
1 1 1  -32   32   16 o   33.184   2.5707   12.239   1.0320   11.741   2.9153   12.512   1.5974   31.717   4.5958   34.652   2.3050 -2.934626 5.141465 
1 1 1  -32   32   17 o   20.240   3.2696   4.8647   0.8689   5.2869   2.2487   4.5988   1.4162   20.312   5.4293   20.167   3.6447 0.1445313 6.539187 
1 1 1  -32   32   18 o   28.494   2.7708   0.0000   0.0000  ?   ?    8.6507   1.5790  ?   ?    28.494   2.7708      ?      ? 
1 1 1  -32   33    1 o   11.977   3.8507   0.4802   0.8458  -0.3379   4.6848   0.6605   1.0322   14.550   6.7451   9.4041   3.7167 5.145589 7.701336 
1 1 1  -32   33    2 o   13.845   3.8967   1.6956   0.8352   2.0398   3.8584   1.6005   1.0660   15.640   6.7529   12.049   3.8904 3.591269 7.793402 
1 1 1  -32   33    3 o   25.922   3.4212   6.9206   0.8248   10.248   3.5420   5.9105   1.0752   27.939   6.4624   23.905   2.2489 4.034481 6.842490 
1 1 1  -32   33    4 o   18.225   3.2750   4.0676   0.7670   2.5160   2.7341   4.6725   1.0660   15.286   6.0466   21.165   2.5183 -5.879429 6.550002 
1 1 1  -32   33    5 o   15.200   4.0301   2.1851   0.7564   3.2993   4.3530   1.9507   0.9155   17.203   7.2915   13.198   3.4353 4.004354 8.060205 
1 1 1  -32   33    6 o   16.197   3.5748   2.7058   0.8389  -1.2134   4.7278   3.5512   1.0199   14.037   6.5879   18.358   2.7779 -4.320953 7.149626 
1 1 1  -32   33    7 o   16.322   4.2289   2.5727   0.7621   5.2439   4.6264   2.0459   0.9124   19.134   7.7525   13.511   3.3813 5.623440 8.457838 
1 1 1  -32   33    8 o   16.438   4.0926   2.7022   0.7369   4.4052   4.5681   2.3747   0.8786   18.206   7.5790   14.671   3.0912 3.535273 8.185143 
1 1 1  -32   33    9 o   12.429   4.0525  -0.7617   1.6505   0.1597   3.4836  -1.5913   3.1365   13.396   6.0647   11.461   5.3769 1.934341 8.104981 
1 1 1  -32   33   10 o   12.685   3.4514   1.0832   0.7592  -2.2426   4.0028   1.8616   0.9370   12.496   5.9299   12.875   3.5333 -0.3794241 6.902717 
1 1 1  -32   33   11 o   22.884   2.6213   5.6525   0.6984   6.2546   2.0951   5.3514   1.0476   23.043   4.7088   22.725   2.3048 0.3179131 5.242638 
1 1 1  -32   33   12 o   28.814   2.4265   8.9611   0.7655   9.0317   2.5190   8.9303   1.0998   28.107   4.4812   29.520   1.8627 -1.413771 4.852940 
1 1 1  -32   33   13 o   13.709   3.1823   2.0765   0.6461   2.5835   1.9323   1.8217   0.9708   14.747   5.2221   12.671   3.6383 2.075366 6.364584 
1 1 1  -32   33   14 o   11.544   3.0682   1.2489   0.6923   0.6052   1.7633   1.6650   1.1397   10.904   4.6321   12.184   4.0248 -1.279800 6.136350 
1 1 1  -32   33   15 o   15.231   3.2603   2.7652   0.7893   1.6742   2.2579   3.3515   1.2134   13.303   5.4061   17.158   3.6458 -3.854882 6.520526 
1 1 1  -32   33   16 o   30.304   2.5922   9.3636   0.9970   14.100   3.0013   7.0072   1.4930   35.012   4.2862   25.596   2.9165 9.416309 5.184303 
1 1 1  -32   33   17 o   9.4140   3.9229   0.0000   0.0000  ?   ?    0.4915   1.2257  ?   ?    9.4140   3.9229      ?      ? 
1 1 1  -32   34    1 o   42.991   2.8534   18.785   1.0536   24.198   4.8968   17.301   1.3425   44.765   5.4694   41.218   1.6285 3.547176 5.706737 
1 1 1  -32   34    2 o   14.856   4.6662   1.2976   1.7037   3.7847   4.9459  -0.0092   2.5989   17.831   7.6716   11.881   5.3143 5.949878 9.332477 
1 1 1  -32   34    3 o   15.846   3.8416   2.5843   0.7792   1.7695   4.4851   2.7556   0.9431   15.840   7.0367   15.852   3.0848 -0.1203346E-01 7.683132 
1 1 1  -32   34    4 o   23.390   4.2973   5.7310   0.7668   10.005   4.8937   4.9367   0.9093   24.891   8.3399   21.889   2.0771 3.002338 8.594646 
1 1 1  -32   34    5 f   14.753   3.3940   2.2331   0.7227  -0.0184   3.6157   2.7955   0.9032   13.471   6.1257   16.034   2.9248 -2.563389 6.788086 
1 1 1  -32   34    6 o   14.000   4.4272   0.7805   1.5718   2.7433   4.4820  -0.2796   2.4207   16.726   7.2507   11.273   5.0821 5.453064 8.854434 
1 1 1  -32   34    7 o   12.518   4.1965  -1.9139   1.9106  -2.3501   4.6234  -1.6067   3.2563   13.314   6.3442   11.721   5.4950 1.593324 8.393088 
1 1 1  -32   34    8 o   17.042   3.8734   2.9144   0.6071   3.5482   4.5588   2.8170   0.7004   17.551   7.4516   16.533   2.1183 1.018133 7.746858 
1 1 1  -32   34    9 f   13.015   4.2518   0.7027   0.5508   5.4405   5.0995   0.1290   0.6175   19.404   8.0383   6.6257   2.7741 12.77861 8.503569 
1 1 1  -32   34   10 f   13.002   4.3247  -0.3384   1.5934   0.5069   5.3453  -0.6973   2.2702   15.528   7.2010   10.476   4.7915 5.051847 8.649448 
1 1 1  -32   34   11 o   17.435   3.2293   3.1003   0.5624   4.8138   2.5835   2.6235   0.7188   18.984   6.0493   15.886   2.2625 3.097534 6.458538 
1 1 1  -32   34   12 o   20.790   2.7262   4.5705   0.5843   5.7569   2.1535   4.1288   0.8018   21.575   5.0708   20.005   2.0040 1.569246 5.452428 
1 1 1  -32   34   13 o   47.170   1.6743   21.028   0.8168   28.849   3.2010   18.349   1.0967   51.784   3.0907   42.556   1.2885 9.227718 3.348584 
1 1 1  -32   34   14 o   24.553   2.8753   5.9082   0.7108   9.7413   2.8570   4.6387   0.9462   27.991   5.2961   21.114   2.2406 6.876528 5.750558 
1 1 1  -32   34   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32   34   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32   35    1 o   12.134   4.0725  -2.1924   1.8670  -4.1718   4.6602  -0.8694   3.1150   12.328   5.9876   11.940   5.5218 0.3885193 8.145034 
1 1 1  -32   35    2 o   16.288   3.3670   2.9618   0.6537   2.4607   3.0843   3.0966   0.8294   15.338   6.2897   17.239   2.4058 -1.900881 6.734054 
1 1 1  -32   35    3 o   12.007   3.0634   1.0438   0.5899  -2.3286   3.3546   1.7633   0.7158   11.340   5.4038   12.674   2.8873 -1.333799 6.126810 
1 1 1  -32   35    4 o   30.174   4.2517   11.916   0.6840   10.850   4.9951   12.085   0.7926   25.747   8.4258   34.600   1.1453 -8.853642 8.503314 
1 1 1  -32   35    5 o   20.779   4.1385   4.5592   0.3963   6.9396   5.0411   4.3561   0.4301   20.768   8.2120   20.790   1.0343 -0.2198601E-01 8.276909 
1 1 1  -32   35    6 o   18.500   5.6593   4.6879   2.7053   4.1626   5.0657   5.2900   5.8061   17.975   7.7491   19.025   8.2499 -1.049515 11.31851 
1 1 1  -32   35    7 o   19.234   5.6206   5.1831   2.1942   2.5559   3.3393   10.217   6.3990   15.532   6.4737   22.937   9.1898 -7.405146 11.24110 
1 1 1  -32   35    8 o   18.058   5.1961   4.5501   2.0792   4.6264   3.7908   4.4575   4.6049   18.137   7.1371   17.979   7.5539 0.1583462 10.39227 
1 1 1  -32   35    9 o   30.511   5.7704   14.621   2.5142   13.461   4.5404   16.060   5.6340   30.086   7.5510   30.936   8.7277 -0.8499851 11.54085 
1 1 1  -32   35   10 o   18.963   5.3318   5.1181   2.3307   6.8782   3.8431   2.4054   5.9228   21.152   7.3769   16.774   7.7002 4.377556 10.66359 
1 1 1  -32   35   11 f   15.294   5.4889   2.8631   2.1412   2.8631   2.1412  ?   ?    15.294   5.4889  ?   ?       ?      ? 
1 1 1  -32   35   12 o   30.609   4.2754   10.752   2.6173   10.752   2.6173  ?   ?    30.609   4.2754  ?   ?       ?      ? 
1 1 1  -32   35   13 o   22.933   7.0195   7.8520   3.5205   7.8520   3.5205  ?   ?    22.933   7.0195  ?   ?       ?      ? 
1 1 1  -32   35   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32   36    1 o   39.414   3.8402   17.845   0.8771   20.453   5.4743   17.348   1.0445   37.437   7.5761   41.391   1.2617 -3.953781 7.680471 
1 1 1  -32   36    2 o   21.511   4.2637   4.4308   0.4857   9.6154   5.0319   3.8769   0.5376   23.479   8.4157   19.544   1.3753 3.934393 8.527359 
1 1 1  -32   36    3 o   20.024   5.7707   6.4747   2.7255   8.3712   4.8323   4.0212   6.2515   22.161   8.2118   17.887   8.1098 4.273193 11.54137 
1 1 1  -32   36    4 o   16.163   5.0947   2.4349   2.1643   2.4914   3.1949   2.3163   6.7092   15.260   6.3446   17.065   7.9730 -1.805226 10.18933 
1 1 1  -32   36    5 o   28.835   5.2560   12.598   2.1709   13.369   3.6864   11.492   5.2808   32.168   5.9538   25.503   8.6634 6.665680 10.51206 
1 1 1  -32   36    6 o   14.757   4.6972  -0.8843   2.3093  -6.9059   4.7432   4.8292   4.5005   11.247   5.5788   18.268   7.5585 -7.020769 9.394387 
1 1 1  -32   36    7 o   15.334   5.0503  -2.6055   2.7019 -10.4694   4.7800   7.6186   6.2147   10.212   5.1428   20.456   8.6932 -10.24472 10.10054 
1 1 1  -32   36    8 o   37.287   5.8524   21.605   2.9961   20.029   5.6678   23.372   6.3560   36.195   8.0409   38.379   8.5058 -2.183548 11.70487 
1 1 1  -32   36    9 o   15.679   4.9996   1.8766   2.3531   1.6957   4.9613   2.0398   4.4759   15.715   7.1540   15.643   6.9860 0.7255077E-01 9.999151 
1 1 1  -32   36   10 o   20.100   5.3278   6.2675   2.2347   3.5021   5.0688   8.4480   3.9967   17.026   7.5325   23.174   7.5369 -6.147659 10.65565 
1 1 1  -32   36   11 o   18.402   6.5717   4.8507   3.0659   4.8507   3.0659  ?   ?    18.402   6.5717  ?   ?       ?      ? 
1 1 1  -32   36   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32   37    1 o   13.646   4.4902  -0.1400   1.9737  -1.3916   3.2993   1.7234   4.9121   11.674   5.4838   15.617   7.1117 -3.942666 8.980420 
1 1 1  -32   37    2 o   25.357   5.3680   10.200   2.1540   11.766   4.0305   8.4019   4.6264   28.488   7.0928   22.225   8.0592 6.263388 10.73590 
1 1 1  -32   37    3 o   21.313   5.7371   7.6342   2.7232   10.583   4.7124   3.5973   6.4512   25.096   8.1840   17.529   8.0424 7.566341 11.47425 
1 1 1  -32   37    4 o   30.927   5.7546   16.285   3.0443   26.524   6.3560   6.8721   5.8429   42.067   7.8466   19.788   8.4198 22.27873 11.50920 
1 1 1  -32   37    5 o   20.586   5.5587   6.8369   2.5350   8.9856   4.1595   3.4836   6.4911   23.725   7.6874   17.448   8.0312 6.276505 11.11735 
1 1 1  -32   37    6 o   16.335   4.8645   2.4180   2.1452   5.1149   3.5697  -1.6435   5.3760   18.619   7.0252   14.051   6.7305 4.567629 9.728949 
1 1 1  -32   37    7 o   16.394   4.9846   3.1869   2.0869   3.5697   3.6403   2.6726   4.8906   16.572   6.8207   16.217   7.2708 0.3546638 9.969270 
1 1 1  -32   37    8 o   17.106   7.6803   0.0000   0.0000  ?   ?    3.7325   5.4743  ?   ?    17.106   7.6803      ?      ? 
1 1 1  -32   37    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32   37   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32   38    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32   38    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32   38    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -31    0    1 o  133.806   2.3928  179.853   6.3990  179.853   6.3990  179.853   6.3990  133.806   2.3928  133.806   2.3928 0.000000 0.000000 
1 1 1  -31    0    2 o   11.176   5.8979   1.8647   1.7388   1.8647   1.7388   1.8647   1.7388   11.176   5.8979   11.176   5.8979 0.000000 0.000000 
1 1 1  -31    0    3 o   62.687   2.3521   39.595   2.9399   39.595   2.9399   39.595   2.9399   62.687   2.3521   62.687   2.3521 0.000000 0.000000 
1 1 1  -31    0    4 o   33.853   3.5735   11.925   2.3716   11.925   2.3716   11.925   2.3716   33.853   3.5735   33.853   3.5735 0.000000 0.000000 
1 1 1  -31    0    5 o   95.862   2.3264   92.366   4.4544   92.366   4.4544   92.366   4.4544   95.862   2.3264   95.862   2.3264 0.000000 0.000000 
1 1 1  -31    0    6 f   19.294   5.1702   4.4820   1.7203   4.4820   1.7203   4.4820   1.7203   19.294   5.1702   19.294   5.1702 0.000000 0.000000 
1 1 1  -31    0    7 o  108.594   2.1362  118.413   4.6356  118.413   4.6356  118.413   4.6356  108.594   2.1362  108.594   2.1362 0.000000 0.000000 
1 1 1  -31    0    8 o   28.285   3.7532   8.4879   2.0644   8.4879   2.0644   8.4879   2.0644   28.285   3.7532   28.285   3.7532 0.000000 0.000000 
1 1 1  -31    0    9 o   57.426   2.1760   33.227   2.4914   33.227   2.4914   33.227   2.4914   57.426   2.1760   57.426   2.1760 0.000000 0.000000 
1 1 1  -31    0   10 o   57.200   2.3773   33.018   2.7095   33.018   2.7095   33.018   2.7095   57.200   2.3773   57.200   2.3773 0.000000 0.000000 
1 1 1  -31    0   11 o   9.1604   5.6859   0.7219   2.0275   0.7219   2.0275   0.7219   2.0275   9.1604   5.6859   9.1604   5.6859 0.000000 0.000000 
1 1 1  -31    0   12 o   81.843   2.4352   67.464   3.9782   67.464   3.9782   67.464   3.9782   81.843   2.4352   81.843   2.4352 0.000000 0.000000 
1 1 1  -31    0   13 o   56.233   2.3746   31.936   2.6604   31.936   2.6604   31.936   2.6604   56.233   2.3746   56.233   2.3746 0.000000 0.000000 
1 1 1  -31    0   14 o   53.644   2.1087   29.024   2.2548   29.024   2.2548   29.024   2.2548   53.644   2.1087   53.644   2.1087 0.000000 0.000000 
1 1 1  -31    0   15 o   48.632   2.4868   23.974   2.4054   23.974   2.4054   23.974   2.4054   48.632   2.4868   48.632   2.4868 0.000000 0.000000 
1 1 1  -31    0   16 o   5.7985   4.0919  -1.6865   1.7572  -1.6865   1.7572  -1.6865   1.7572   5.7985   4.0919   5.7985   4.0919 0.000000 0.000000 
1 1 1  -31    0   17 o   72.253   2.2754   52.666   3.2809   52.666   3.2809   52.666   3.2809   72.253   2.2754   72.253   2.2754 0.000000 0.000000 
1 1 1  -31    0   18 o   42.481   2.5575   18.383   2.1565   18.383   2.1565   18.383   2.1565   42.481   2.5575   42.481   2.5575 0.000000 0.000000 
1 1 1  -31    0   19 o   5.0862   3.4676  -0.4669   1.0353  -0.4669   1.0353  -0.4669   1.0353   5.0862   3.4676   5.0862   3.4676 0.000000 0.000000 
1 1 1  -31    0   20 o   67.628   2.1351   46.166   2.8815   46.166   2.8815   46.166   2.8815   67.628   2.1351   67.628   2.1351 0.000000 0.000000 
1 1 1  -31    0   21 o   7.6058   4.6917   0.5530   1.3640   0.5530   1.3640   0.5530   1.3640   7.6058   4.6917   7.6058   4.6917 0.000000 0.000000 
1 1 1  -31    0   22 o   54.566   2.1494   30.139   2.3378   30.139   2.3378   30.139   2.3378   54.566   2.1494   54.566   2.1494 0.000000 0.000000 
1 1 1  -31    0   23 o   7.7724   4.9119   0.4178   1.5913   0.4178   1.5913   0.4178   1.5913   7.7724   4.9119   7.7724   4.9119 0.000000 0.000000 
1 1 1  -31    0   24 o   58.023   2.5948   34.320   2.9983   34.320   2.9983   34.320   2.9983   58.023   2.5948   58.023   2.5948 0.000000 0.000000 
1 1 1  -31    0   25 o   6.1156   4.3128  -1.7265   1.9446  -1.7265   1.9446  -1.7265   1.9446   6.1156   4.3128   6.1156   4.3128 0.000000 0.000000 
1 1 1  -31    0   26 o   8.7396   5.4391   0.7772   1.8647   0.7772   1.8647   0.7772   1.8647   8.7396   5.4391   8.7396   5.4391 0.000000 0.000000 
1 1 1  -31    0   27 o   9.7836   5.6618   1.4039   1.7664   1.4039   1.7664   1.4039   1.7664   9.7836   5.6618   9.7836   5.6618 0.000000 0.000000 
1 1 1  -31    0   28 o   18.785   6.7870   5.0749   2.3316   5.0749   2.3316   5.0749   2.3316   18.785   6.7870   18.785   6.7870 0.000000 0.000000 
1 1 1  -31    0   29 o   39.876   2.8607   16.543   2.2579   16.543   2.2579   16.543   2.2579   39.876   2.8607   39.876   2.8607 0.000000 0.000000 
1 1 1  -31    0   30 o   24.652   5.1031   7.2407   2.2211   7.2407   2.2211   7.2407   2.2211   24.652   5.1031   24.652   5.1031 0.000000 0.000000 
1 1 1  -31    0   31 o   61.245   2.8014   38.815   3.4161   38.815   3.4161   38.815   3.4161   61.245   2.8014   61.245   2.8014 0.000000 0.000000 
1 1 1  -31    0   32 o   11.096   6.7374   1.9415   2.7218   1.9415   2.7218   1.9415   2.7218   11.096   6.7374   11.096   6.7374 0.000000 0.000000 
1 1 1  -31    0   33 o   30.604   4.6169   10.614   2.6941   10.614   2.6941   10.614   2.6941   30.604   4.6169   30.604   4.6169 0.000000 0.000000 
1 1 1  -31    1    1 o   86.627   1.6249   75.552   1.9821   75.316   4.1841   75.765   3.7663   86.468   2.4194   86.787   2.1698 -0.3190155 3.249897 
1 1 1  -31    1    2 o   40.764   2.0850   16.769   1.1908   13.483   2.2487   20.469   2.5313   36.506   3.0799   45.023   2.8111 -8.517208 4.169942 
1 1 1  -31    1    3 o   66.393   1.5149   44.548   1.3795   45.939   2.4422   42.744   3.1703   67.643   1.8052   65.142   2.4334 2.500496 3.029878 
1 1 1  -31    1    4 o   97.751   1.5899   96.122   2.1974   98.802   4.4698   93.530   4.3223   99.089   2.2554   96.413   2.2415 2.676010 3.179847 
1 1 1  -31    1    5 o   37.110   2.3358   13.955   1.2248   14.128   2.5190   13.790   2.3839   37.324   3.3745   36.897   3.2305 0.4275398 4.671571 
1 1 1  -31    1    6 o   42.643   2.0374   18.286   1.2211   19.833   2.6634   16.976   2.2548   44.281   3.0074   41.006   2.7494 3.275143 4.074794 
1 1 1  -31    1    7 o   67.981   1.6548   46.552   1.5881   46.298   3.2809   46.790   3.0781   67.784   2.4201   68.177   2.2575 -0.3924103 3.309533 
1 1 1  -31    1    8 o   41.769   2.2943   17.678   1.3541   18.404   2.7986   16.997   2.6235   42.592   3.2853   40.946   3.2036 1.646023 4.588695 
1 1 1  -31    1    9 o   17.964   3.9220   3.3059   1.1411   4.5066   2.2180   2.0337   2.3501   20.450   5.3585   15.478   5.7285 4.972148 7.844027 
1 1 1  -31    1   10 o   98.416   1.7519   97.610   2.4319   95.515   4.6387   99.920   5.1118   97.338   2.3828   99.493   2.5689 -2.154556 3.503860 
1 1 1  -31    1   11 o   61.248   1.8249   37.961   1.5716   39.322   3.0013   36.465   3.2993   62.442   2.4033   60.054   2.7470 2.388657 3.649899 
1 1 1  -31    1   12 o   17.543   3.1400   3.2847   0.7798   3.5819   1.6251   3.0106   1.4991   18.290   4.4734   16.795   4.4075 1.495323 6.279922 
1 1 1  -31    1   13 o   40.985   1.7231   17.066   0.9892   19.756   1.9784   14.377   1.9784   44.266   2.2346   37.703   2.6236 6.562298 3.446282 
1 1 1  -31    1   14 o   60.914   1.6021   37.448   1.3801   37.561   2.7494   37.334   2.7709   61.010   2.2533   60.819   2.2780 0.1909676 3.204165 
1 1 1  -31    1   15 o   52.473   1.5268   27.808   1.1260   27.298   2.3900   28.262   2.1289   51.986   2.2987   52.959   2.0099 -0.9727211 3.053510 
1 1 1  -31    1   16 o   55.020   1.4986   30.552   1.1657   31.678   2.3562   29.448   2.3071   56.028   2.1027   54.012   2.1357 2.016006 2.997127 
1 1 1  -31    1   17 o   16.461   3.4678   2.7539   0.9732   4.3837   1.7756   0.7772   2.1535   20.104   4.5253   12.818   5.2558 7.286324 6.935568 
1 1 1  -31    1   18 o   22.750   3.0597   5.5279   0.9558   5.9105   1.8155   5.1026   2.0183   23.895   3.7989   21.604   4.7973 2.291243 6.119336 
1 1 1  -31    1   19 o   75.231   1.6423   57.394   1.7400   56.632   3.2932   58.248   3.6895   74.757   2.2026   75.705   2.4367 -0.9475250 3.284668 
1 1 1  -31    1   20 o   40.725   1.7660   16.772   1.0048   18.079   2.2548   15.722   1.8125   42.094   2.6784   39.357   2.3026 2.736439 3.532081 
1 1 1  -31    1   21 o   27.569   2.4838   8.0614   0.9092   11.038   1.9169   5.3760   1.7295   32.797   2.9224   22.341   4.0170 10.45599 4.967621 
1 1 1  -31    1   22 o   34.740   2.0659   12.445   1.0044   12.866   1.8801   11.962   2.1565   35.457   2.6512   34.024   3.1692 1.433285 4.131886 
1 1 1  -31    1   23 o   17.623   3.1337   3.2939   0.9577   5.7723   1.7388   0.2550   2.1320   23.453   3.7068   11.792   5.0538 11.66137 6.267485 
1 1 1  -31    1   24 o   19.213   3.5446   4.1312   0.9853   2.7771   1.7848   5.7999   2.1995   15.826   5.0265   22.601   4.9993 -6.774640 7.089298 
1 1 1  -31    1   25 o   9.1547   2.9993  -1.2787   0.9106  -0.5530   1.9876  -1.8924   1.6804   10.300   4.6263   8.0090   3.8186 2.291444 5.998679 
1 1 1  -31    1   26 o   12.457   3.4263   1.0012   0.9299  -0.3133   1.8340   2.3531   1.8862   10.136   4.5015   14.778   5.1667 -4.642529 6.852664 
1 1 1  -31    1   27 o   14.396   3.7954   1.9814   1.0275   1.1397   1.8094   3.0874   2.3777   12.273   4.8987   16.518   5.7985 -4.244986 7.590779 
1 1 1  -31    1   28 o   28.259   3.1722   9.0327   1.2129   11.462   2.5313   6.7983   2.3286   32.452   3.9001   24.066   5.0040 8.386505 6.344351 
1 1 1  -31    1   29 o   43.589   1.9003   20.018   1.1537   22.109   2.1965   17.704   2.4299   46.212   2.3765   40.965   2.9659 5.246738 3.800551 
1 1 1  -31    1   30 o   17.383   3.8330   3.5648   1.1698   6.0887   2.4238   1.2104   2.2610   21.997   5.5148   12.769   5.3249 9.228334 7.665938 
1 1 1  -31    1   31 o   65.031   1.9704   44.553   1.8054   41.450   3.3884   48.092   3.8646   62.722   2.7012   67.340   2.8694 -4.618458 3.940804 
1 1 1  -31    1   32 o   11.265   3.2931  -0.4549   0.8920   3.3208   2.3839  -2.7126   1.4254   16.166   5.7927   6.3639   3.1342 9.802197 6.586244 
1 1 1  -31    1   33 o   31.921   2.8958   11.729   1.2668   11.812   2.2456   11.621   2.9061   32.671   3.4367   31.170   4.6616 1.500776 5.791527 
1 1 1  -31    2    1 o  125.563   1.7436  158.648   3.0897  164.948   6.4850  152.915   5.9013  127.914   2.5349  123.213   2.3948 4.700630 3.487211 
1 1 1  -31    2    2 o   36.107   2.4138   13.484   1.1881   18.057   2.4361   9.1300   2.3194   42.276   2.8812   29.938   3.8737 12.33835 4.827677 
1 1 1  -31    2    3 o   95.403   1.6466   91.685   2.2195   87.214   4.4421   96.150   4.4360   93.061   2.3867   97.746   2.2691 -4.684380 3.293193 
1 1 1  -31    2    4 o   53.980   1.7751   28.978   1.3388   35.568   3.0290   23.759   2.3992   59.400   2.5497   48.560   2.4704 10.84004 3.550156 
1 1 1  -31    2    5 o   48.872   1.6342   24.174   1.1163   25.740   2.1043   22.404   2.3777   50.598   2.0794   47.146   2.5217 3.452465 3.268487 
1 1 1  -31    2    6 o   46.430   1.7442   21.710   1.1228   21.593   2.0122   21.857   2.5405   46.329   2.1716   46.531   2.7300 -0.2017746 3.488339 
1 1 1  -31    2    7 o   98.956   1.6801   98.857   2.3431  108.623   4.7002   89.149   4.6725  103.874   2.2624   94.039   2.4843 9.835083 3.360147 
1 1 1  -31    2    8 o  112.404   1.8070  127.256   2.8613  131.506   6.0856  123.485   5.4006  114.129   2.6661  110.679   2.4397 3.449646 3.613926 
1 1 1  -31    2    9 o   35.307   2.2261   12.589   1.0826   12.273   1.8985   13.010   2.5190   34.853   2.7236   35.762   3.5220 -0.9090576 4.452193 
1 1 1  -31    2   10 o   91.790   1.6908   84.744   2.1902   78.671   4.1718   91.456   4.6111   88.345   2.3611   95.234   2.4209 -6.889473 3.381634 
1 1 1  -31    2   11 o   32.506   2.5772   10.803   1.1658   11.081   2.1350   10.469   2.5682   33.034   3.2316   31.978   4.0156 1.056019 5.154408 
1 1 1  -31    2   12 o   38.141   2.8689   16.209   1.3351   10.119   3.2102   20.546   2.2856   31.179   5.1481   45.104   2.5337 -13.92525 5.737802 
1 1 1  -31    2   13 f   26.370   2.4687   7.0326   0.9098   7.8244   2.0521   6.4020   1.6343   27.658   3.7098   25.082   3.2579 2.575548 4.937300 
1 1 1  -31    2   14 o   52.906   1.6347   28.352   1.2150   29.887   2.3286   26.677   2.5405   54.445   2.1385   51.367   2.4729 3.077927 3.269307 
1 1 1  -31    2   15 o   59.154   1.5123   35.318   1.2591   35.663   2.3931   34.935   2.6573   59.489   2.0114   58.819   2.2589 0.6693535 3.024582 
1 1 1  -31    2   16 o   20.121   3.0449   4.3432   0.8609   3.0874   1.7295   5.5880   1.7142   16.930   4.8548   23.312   3.6765 -6.382164 6.089822 
1 1 1  -31    2   17 o   44.032   1.7456   19.860   1.0670   17.486   2.2794   21.949   2.0060   41.460   2.7490   46.604   2.1522 -5.144539 3.491215 
1 1 1  -31    2   18 o   41.081   2.1507   17.372   1.2357   14.408   2.4637   20.355   2.4791   37.465   3.2881   44.697   2.7732 -7.232948 4.301423 
1 1 1  -31    2   19 o   16.786   3.6458   3.0573   0.9469   3.1672   1.7695   2.9307   2.0367   17.009   4.9213   16.562   5.3803 0.4476280 7.291606 
1 1 1  -31    2   20 o   67.416   1.7344   46.243   1.6518   43.361   3.2747   49.177   3.3331   65.269   2.5087   69.562   2.3958 -4.292740 3.468882 
1 1 1  -31    2   21 o   13.650   3.6142   1.4968   0.9599   0.5622   1.7695   2.6051   2.0982   11.452   4.7391   15.847   5.4580 -4.394842 7.228309 
1 1 1  -31    2   22 o   40.581   2.0655   17.135   1.1627   20.761   2.3163   13.480   2.3347   45.071   2.5696   36.091   3.2345 8.979328 4.130953 
1 1 1  -31    2   23 o   40.229   1.9707   16.640   1.1204   15.812   2.2211   17.483   2.2610   39.200   2.8330   41.257   2.7401 -2.057018 3.941325 
1 1 1  -31    2   24 o   29.569   2.4414   9.0474   0.9997   8.1592   1.7449   10.239   2.3409   28.020   3.1137   31.119   3.7611 -3.099792 4.882741 
1 1 1  -31    2   25 f   12.737   3.2611   1.4233   0.7834   0.4823   1.4561   2.5190   1.6957   10.361   4.2939   15.114   4.9093 -4.753099 6.522191 
1 1 1  -31    2   26 o   41.912   2.0338   18.236   1.2036   19.602   2.5129   16.979   2.3101   43.407   2.8946   40.418   2.8578 2.989189 4.067640 
1 1 1  -31    2   27 o   21.009   3.7322   5.1057   1.1023   3.8246   1.9599   6.7523   2.5190   18.079   5.1629   23.939   5.3910 -5.860327 7.464486 
1 1 1  -31    2   28 o   30.289   2.4353   9.7870   1.0216   12.915   2.2118   7.1025   1.8985   34.932   3.1659   25.647   3.7012 9.284910 4.870543 
1 1 1  -31    2   29 o   8.5851   2.8588  -2.1172   0.9235  -0.2028   1.9354  -3.8646   1.7664   10.373   4.6141   6.7976   3.3766 3.574921 5.717606 
1 1 1  -31    2   30 o   49.856   2.0752   26.414   1.4570   26.825   2.7894   25.965   3.0505   50.425   2.7659   49.288   3.0946 1.137398 4.150476 
1 1 1  -31    2   31 o   60.768   1.9496   38.818   1.6681   34.514   3.1150   43.779   3.5912   57.199   2.7229   64.336   2.7909 -7.137024 3.899186 
1 1 1  -31    2   32 o   25.465   3.5523   7.8396   1.2199   8.1039   2.8355   7.6401   2.1412   24.997   5.7821   25.933   4.1282 -0.9363880 7.104599 
1 1 1  -31    2   33 o   32.047   2.8490   11.664   1.2792   9.8980   2.3163   13.842   2.8570   29.464   3.9307   34.629   4.1251 -5.164700 5.697949 
1 1 1  -31    3    1 o  123.137   1.8839  152.862   3.2713  156.254   6.8843  149.791   6.2331  124.394   2.7672  121.880   2.5571 2.513535 3.767721 
1 1 1  -31    3    2 o   48.550   1.7715   24.002   1.1975   27.104   2.2979   20.625   2.5006   51.902   2.2137   45.198   2.7663 6.703945 3.542975 
1 1 1  -31    3    3 o   27.902   3.0497   8.1263   1.1593   9.7966   2.3593   6.5126   2.2794   31.020   3.8029   24.784   4.7686 6.235506 6.099323 
1 1 1  -31    3    4 o  102.194   1.5782  105.266   2.2739  109.781   4.4267  100.497   4.6756  104.483   2.1184   99.906   2.3400 4.576889 3.156461 
1 1 1  -31    3    5 o   60.605   1.7109   36.729   1.4554   41.260   3.2133   32.978   2.6604   63.979   2.5112   57.231   2.3242 6.747940 3.421751 
1 1 1  -31    3    6 o   98.421   1.6834   97.467   2.3405  104.058   4.8445   91.306   4.5281  101.636   2.3833   95.207   2.3780 6.429497 3.366767 
1 1 1  -31    3    7 o   75.235   1.6492   57.062   1.7525   54.190   3.5236   59.904   3.4867   73.334   2.4024   77.137   2.2601 -3.803062 3.298431 
1 1 1  -31    3    8 o   13.963   3.5197   1.4261   0.9431   3.0720   2.0152  -0.0215   1.7725   17.175   5.3218   10.751   4.6078 6.423860 7.039475 
1 1 1  -31    3    9 o   17.014   3.8047   2.9739   1.0121   3.1334   2.2917   2.8477   1.8125   17.515   5.7072   16.513   5.0330 1.002068 7.609417 
1 1 1  -31    3   10 o   51.026   2.0580   26.360   1.4814   29.184   3.0351   23.667   2.8938   53.714   2.8252   48.338   2.9933 5.376816 4.116079 
1 1 1  -31    3   11 o   84.385   1.6573   71.701   1.9742   65.344   3.8093   78.539   4.0980   80.502   2.3660   88.269   2.3213 -7.767548 3.314569 
1 1 1  -31    3   12 o   22.374   3.6796   6.0176   1.0225   1.9231   3.5789   7.6554   1.4316   17.224   6.8845   27.524   2.6006 -10.29940 7.359270 
1 1 1  -31    3   13 o   75.424   1.5706   57.171   1.6621   59.972   3.6342   54.811   3.0628   77.082   2.3574   73.767   2.0760 3.314529 3.141148 
1 1 1  -31    3   14 o   14.747   3.1822   2.0876   0.7548   3.6372   1.7449   0.9062   1.3302   18.357   4.7256   11.137   4.2630 7.220221 6.364321 
1 1 1  -31    3   15 o   51.185   1.7844   26.524   1.2879   26.435   2.6911   26.607   2.4699   51.074   2.6345   51.296   2.4075 -0.2218018 3.568829 
1 1 1  -31    3   16 o   34.825   2.0481   12.655   0.9306   13.861   1.5698   10.899   2.2856   37.055   2.1182   32.594   3.5061 4.461025 4.096281 
1 1 1  -31    3   17 o   39.074   1.7793   16.174   0.9217   10.491   1.9200   21.421   1.7725   32.061   2.9943   46.088   1.9230 -14.02638 3.558605 
1 1 1  -31    3   18 o   20.327   3.0007   4.2929   0.8035   5.7139   2.0367   3.3669   1.3271   22.954   4.5989   17.701   3.8559 5.252676 6.001445 
1 1 1  -31    3   19 o   24.386   2.9181   7.0291   0.8775   9.8396   1.5636   3.4345   1.9999   31.097   2.5142   17.676   5.2668 13.42043 5.836099 
1 1 1  -31    3   20 o   48.173   1.6665   23.153   1.1127   19.910   1.9323   27.556   2.6235   44.321   2.1799   52.025   2.5214 -7.703457 3.333045 
1 1 1  -31    3   21 o   52.807   1.7816   28.384   1.3283   30.259   2.7802   26.668   2.5436   54.461   2.5524   51.153   2.4863 3.307846 3.563204 
1 1 1  -31    3   22 o   49.916   1.7834   25.515   1.2534   27.163   2.4453   23.783   2.5713   51.635   2.3679   48.197   2.6674 3.437908 3.566813 
1 1 1  -31    3   23 o   42.014   1.9912   18.048   1.1742   16.546   2.1504   19.854   2.5866   40.157   2.6775   43.871   2.9480 -3.713993 3.982440 
1 1 1  -31    3   24 o   20.838   3.7663   5.0193   1.1174   5.4804   2.2364   4.5588   2.2333   21.854   5.1876   19.822   5.4617 2.031910 7.532672 
1 1 1  -31    3   25 o   27.402   2.4452   7.9096   0.9469   8.2022   1.8893   7.6155   1.8985   27.941   3.3808   26.863   3.5336 1.077688 4.890464 
1 1 1  -31    3   26 o   23.833   2.8159   6.1417   0.9058   8.6077   2.0275   4.1503   1.6374   28.484   3.5590   19.183   4.3648 9.301563 5.631897 
1 1 1  -31    3   27 o   54.386   2.1317   30.923   1.6391   31.740   3.3393   30.136   3.2195   55.077   3.0314   53.694   2.9980 1.383266 4.263476 
1 1 1  -31    3   28 o   30.267   2.4533   9.9200   1.0280   11.563   1.9907   8.1654   2.1258   33.141   3.0033   27.394   3.8801 5.747202 4.906667 
1 1 1  -31    3   29 o   40.735   2.3157   17.704   1.3324   18.189   2.7617   17.252   2.5743   41.213   3.3506   40.257   3.1974 0.9562874 4.631368 
1 1 1  -31    3   30 o   14.966   3.8453   2.5950   1.0583   2.8508   1.9507   2.2917   2.3132   15.417   5.2655   14.515   5.6053 0.9025688 7.690570 
1 1 1  -31    3   31 o   18.717   4.2477   4.6243   1.2793   4.9336   2.4914   4.2977   2.6296   19.392   5.8989   18.042   6.1135 1.349648 8.495394 
1 1 1  -31    3   32 o   30.694   2.5149   10.352   1.0893   9.7137   2.0736   11.059   2.2948   29.755   3.4844   31.633   3.6272 -1.877129 5.029704 
1 1 1  -31    3   33 o   29.534   3.4809   10.682   1.4086   8.7675   2.6788   12.804   2.9706   26.226   5.2927   32.843   4.5225 -6.617109 6.961705 
1 1 1  -31    4    1 o   31.005   2.4234   9.7875   1.0520   9.3942   2.2548   10.131   1.9722   30.379   3.7112   31.631   3.1176 -1.251656 4.846900 
1 1 1  -31    4    2 o   53.788   1.8112   29.171   1.3776   29.611   2.7894   28.742   2.7218   54.186   2.5739   53.389   2.5490 0.7970505 3.622464 
1 1 1  -31    4    3 o   32.021   2.3834   10.422   1.0751   11.609   2.1719   9.2590   2.1289   33.851   3.2080   30.191   3.5258 3.660423 4.766818 
1 1 1  -31    4    4 o   91.974   1.5874   85.149   2.0644   83.491   4.1380   86.799   4.1195   91.074   2.2718   92.875   2.2178 -1.801262 3.174832 
1 1 1  -31    4    5 o   94.402   1.5967   89.499   2.1263   80.557   4.0581   99.342   4.4667   89.457   2.2682   99.347   2.2480 -9.890083 3.193469 
1 1 1  -31    4    6 o   95.398   1.6148   90.975   2.1441   85.460   3.8216   98.024   4.8845   92.185   2.0728   98.611   2.4766 -6.426010 3.229578 
1 1 1  -31    4    7 o   46.221   1.8762   21.823   1.1611   23.006   1.9907   20.168   2.7863   47.826   2.0812   44.617   3.1225 3.208755 3.752467 
1 1 1  -31    4    8 o   59.757   1.8691   36.138   1.5731   34.041   3.2379   38.120   3.0597   58.034   2.7896   61.480   2.4884 -3.445850 3.738199 
1 1 1  -31    4    9 o   65.307   1.6275   42.873   1.4896   44.212   3.2594   41.745   2.7433   66.209   2.4614   64.405   2.1297 1.804817 3.254904 
1 1 1  -31    4   10 o   21.445   3.8978   4.9518   1.2239   3.2225   2.3777   6.7860   2.5221   17.754   5.8133   25.135   5.1939 -7.380924 7.795555 
1 1 1  -31    4   11 o   33.413   3.6603   12.366   1.4825   9.5293   3.7509   14.220   2.4515   29.417   6.5464   37.409   3.2765 -7.992229 7.320574 
1 1 1  -31    4   12 o   37.765   2.5064   15.008   1.1618   12.964   3.1611   16.196   1.8371   35.452   4.4583   40.077   2.2919 -4.625435 5.012857 
1 1 1  -31    4   13 f   64.383   1.4976   41.448   1.3524   37.303   2.4637   46.492   2.9983   60.863   2.0240   67.902   2.2078 -7.038658 2.995150 
1 1 1  -31    4   14 o   16.958   3.4618   3.0653   0.9041   3.8308   1.6220   2.1012   2.0429   18.884   4.3766   15.031   5.3648 3.852472 6.923562 
1 1 1  -31    4   15 o   75.142   1.5180   56.696   1.6061   63.467   3.4591   50.826   2.9983   79.300   2.1810   70.984   2.1119 8.315056 3.035956 
1 1 1  -31    4   16 o   49.903   1.8106   25.405   1.2666   22.340   2.5897   28.339   2.4791   46.883   2.7619   52.924   2.3421 -6.041386 3.621283 
1 1 1  -31    4   17 f   21.449   3.2160   4.9908   0.9374   4.3008   2.1658   5.5173   1.6527   19.749   5.3507   23.150   3.5696 -3.401058 6.432080 
1 1 1  -31    4   18 o   46.186   1.7962   21.845   1.1515   20.005   2.5037   23.412   2.1320   44.283   2.8269   48.089   2.2167 -3.805695 3.592366 
1 1 1  -31    4   19 o   18.295   3.4908   3.7133   0.9402   4.4605   1.7695   2.8662   2.0060   20.195   4.4979   16.394   5.3396 3.800173 6.981575 
1 1 1  -31    4   20 o   15.728   3.8240   2.5281   1.0337   2.1596   2.2026   2.8539   1.9476   15.143   5.5540   16.314   5.2578 -1.170992 7.647933 
1 1 1  -31    4   21 o   12.337   3.5821   0.7550   1.0053   1.0936   2.0060   0.4147   2.0152   12.863   5.1488   11.812   4.9817 1.050346 7.164268 
1 1 1  -31    4   22 o   13.856   3.2890   1.9809   0.7633   1.7265   1.5145   2.2395   1.5391   13.213   4.6287   14.500   4.6739 -1.287438 6.578051 
1 1 1  -31    4   23 o   39.302   2.0019   15.757   1.0884   14.721   1.9077   17.133   2.5344   37.930   2.5148   40.673   3.1156 -2.742874 4.003859 
1 1 1  -31    4   24 o   32.403   2.2860   10.698   1.0220   8.8873   1.7480   13.246   2.4607   29.278   2.9851   35.527   3.4631 -6.249001 4.572085 
1 1 1  -31    4   25 o   44.215   1.9970   20.661   1.2038   16.810   2.6112   23.955   2.2333   40.060   3.2591   48.371   2.3085 -8.311695 3.993915 
1 1 1  -31    4   26 o   72.727   1.6763   54.346   1.7220   53.041   3.5082   55.603   3.3823   71.810   2.4427   73.643   2.2964 -1.832870 3.352638 
1 1 1  -31    4   27 o   34.310   2.3525   12.654   1.1075   15.034   2.1197   10.049   2.3194   38.025   2.7872   30.594   3.7905 7.431295 4.704959 
1 1 1  -31    4   28 o   29.932   2.7988   9.8550   1.1594   8.9672   2.5160   10.614   2.1504   28.347   4.4379   31.517   3.4115 -3.170067 5.597591 
1 1 1  -31    4   29 o   15.995   3.8736   3.0212   1.0434   2.8692   1.8555   3.2164   2.3839   15.605   5.1354   16.386   5.8005 -0.7810459 7.747137 
1 1 1  -31    4   30 o   19.336   4.0521   4.8093   1.2326   3.5881   2.6266   5.8890   2.3224   16.892   6.0777   21.779   5.3608 -4.886602 8.104109 
1 1 1  -31    4   31 o   28.973   3.0427   9.6187   1.1431   9.6061   1.9384   9.6369   2.7863   29.821   3.2501   28.125   5.1449 1.695997 6.085496 
1 1 1  -31    4   32 o   42.636   2.0967   19.505   1.2566   20.395   2.4146   18.540   2.6204   43.846   2.7535   41.426   3.1628 2.419884 4.193407 
1 1 1  -31    5    1 o   79.023   1.5339   63.107   1.7037   69.449   3.3515   56.549   3.4652   83.112   2.0163   74.934   2.3122 8.178009 3.067829 
1 1 1  -31    5    2 o  118.009   1.6707  139.964   2.7640  144.415   6.0395  136.209   5.0964  119.675   2.5233  116.344   2.1902 3.330872 3.341306 
1 1 1  -31    5    3 o   14.488   3.7542   1.7389   1.0227   2.3378   1.9630   1.0875   2.1350   15.525   5.2821   13.451   5.3362 2.074320 7.508336 
1 1 1  -31    5    4 o   41.323   1.9282   17.572   1.0893   14.663   2.3839   20.020   2.0060   38.049   3.1326   44.597   2.2490 -6.547962 3.856359 
1 1 1  -31    5    5 o   90.638   1.6334   82.748   2.0920   81.890   4.2670   83.574   4.1042   90.161   2.3663   91.115   2.2522 -0.9534225 3.266783 
1 1 1  -31    5    6 o  119.196   1.7940  143.295   3.0233  148.666   6.1102  138.034   5.9843  121.415   2.5162  116.977   2.5579 4.438576 3.588060 
1 1 1  -31    5    7 o   39.135   2.0609   15.462   1.1314   15.922   2.4637   15.071   2.0920   39.642   3.1075   38.629   2.7079 1.013325 4.121769 
1 1 1  -31    5    8 o   15.712   4.0342   2.1782   1.1641   2.5344   2.2979   1.8125   2.3593   16.323   5.7031   15.102   5.7074 1.221407 8.068465 
1 1 1  -31    5    9 o   13.938   3.7383   1.2681   1.0330   0.1690   1.8432   2.6696   2.3501   11.233   4.7522   16.642   5.7720 -5.408699 7.476624 
1 1 1  -31    5   10 o   36.753   2.0934   13.685   1.0864   12.614   2.1381   14.792   2.2088   35.279   3.0303   38.226   2.8891 -2.947788 4.186818 
1 1 1  -31    5   11 f   69.286   2.2077   50.249   1.7376   44.581   5.3330   52.989   2.5774   65.953   4.0430   72.620   1.7746 -6.666473 4.415334 
1 1 1  -31    5   12 o   69.123   2.1201   47.964   1.7112   49.951   5.3361   47.026   2.5190   69.857   3.8192   68.388   1.8417 1.468994 4.240112 
1 1 1  -31    5   13 o   67.809   1.4149   46.380   1.3511   44.716   2.8140   47.917   2.5989   66.611   2.1122   69.008   1.8830 -2.397850 2.829735 
1 1 1  -31    5   14 f   37.267   2.0105   14.111   1.0564   15.649   2.1504   12.626   2.0767   39.285   2.7369   35.249   2.9457 4.036175 4.020954 
1 1 1  -31    5   15 f   27.807   1.9213   7.8275   0.7529   7.4742   1.4193   8.2268   1.6036   27.156   2.6132   28.459   2.8173 -1.303627 3.842678 
1 1 1  -31    5   16 o   29.741   2.8228   9.9886   1.0096   12.767   1.7664   6.2822   2.3562   35.491   2.4885   23.991   5.0676 11.50063 5.645627 
1 1 1  -31    5   17 o   19.354   3.2562   4.0114   0.8984   2.3962   1.6374   5.9750   1.9907   15.125   4.8154   23.584   4.3843 -8.459348 6.512320 
1 1 1  -31    5   18 o   33.072   1.8594   11.158   0.8654   9.7413   1.7080   12.614   1.7541   30.908   2.7631   35.235   2.4891 -4.326994 3.718900 
1 1 1  -31    5   19 o   44.501   1.7218   20.244   1.0335   20.797   1.7756   19.473   2.4730   45.361   1.9572   43.640   2.8333 1.720978 3.443609 
1 1 1  -31    5   20 o   36.124   2.0961   13.452   1.0516   14.100   1.9323   12.678   2.3071   37.188   2.5980   35.060   3.2901 2.128078 4.192188 
1 1 1  -31    5   21 o   53.981   1.6694   29.590   1.2506   29.083   2.2395   30.232   2.8324   53.559   2.0907   54.402   2.6032 -0.8436012 3.338788 
1 1 1  -31    5   22 o   58.370   1.5055   34.546   1.2391   35.758   2.6173   33.457   2.3531   59.308   2.2066   57.433   2.0486 1.875095 3.010947 
1 1 1  -31    5   23 o   24.306   3.1038   6.4441   1.0381   5.7692   2.1074   7.0994   2.0459   22.709   4.7894   25.904   3.9492 -3.194941 6.207636 
1 1 1  -31    5   24 o   37.193   2.0361   14.197   1.0508   10.371   1.9108   18.871   2.3347   31.606   3.0228   42.781   2.7287 -11.17424 4.072238 
1 1 1  -31    5   25 o   75.728   1.7000   59.144   1.7981   55.112   3.8431   62.690   3.3792   73.101   2.6286   78.355   2.1563 -5.254623 3.399904 
1 1 1  -31    5   26 o   26.870   2.7180   7.6260   0.9834   8.3374   2.4484   7.1485   1.6435   27.611   4.4337   26.128   3.1451 1.482643 5.435913 
1 1 1  -31    5   27 o   27.580   3.1256   8.7643   1.1171   10.915   2.0767   6.2607   2.4177   32.173   3.2273   22.986   5.3537 9.187479 6.251247 
1 1 1  -31    5   28 o   34.654   2.2273   12.496   1.0656   14.629   2.5375   10.952   1.8371   36.979   3.4310   32.329   2.8412 4.650349 4.454648 
1 1 1  -31    5   29 o   12.874   3.6529   0.4421   1.1276   3.5482   2.5405  -2.0367   2.0275   16.987   5.9907   8.7619   4.1816 8.224678 7.305728 
1 1 1  -31    5   30 o   12.565   3.7588   0.8887   1.1749   0.1075   2.4422   1.6128   2.2641   11.723   5.2021   13.408   5.4270 -1.684587 7.517588 
1 1 1  -31    5   31 f   7.5510   2.5962  -1.8017   0.7359  -2.0582   1.1612  -1.3578   2.0091   5.9194   2.9000   9.1827   4.3070 -3.263319 5.192353 
1 1 1  -31    5   32 o   35.884   2.4428   14.245   1.1911   13.041   2.7187   15.185   2.1197   33.982   4.0002   37.786   2.8049 -3.803284 4.885568 
1 1 1  -31    6    1 o   55.491   1.7229   30.993   1.3447   30.275   2.5190   31.817   2.8846   54.827   2.2973   56.156   2.5684 -1.329258 3.445881 
1 1 1  -31    6    2 o   69.038   1.5723   48.038   1.5281   46.823   3.2041   49.146   2.9215   68.176   2.3499   69.900   2.0898 -1.723976 3.144671 
1 1 1  -31    6    3 o   68.592   1.6203   47.423   1.5695   49.361   3.0996   45.435   3.1795   70.029   2.2131   67.155   2.3673 2.874031 3.240670 
1 1 1  -31    6    4 o   52.457   1.5891   27.709   1.1780   26.176   2.3316   29.273   2.3808   50.985   2.2866   53.930   2.2073 -2.944145 3.178167 
1 1 1  -31    6    5 o   74.288   1.7101   55.661   1.7945   53.714   3.6342   57.560   3.5451   72.986   2.4896   75.589   2.3450 -2.603172 3.420115 
1 1 1  -31    6    6 o   18.820   3.9203   3.7529   1.1089   3.9475   2.3716   3.5819   2.0828   19.274   5.7338   18.366   5.3476 0.9084873 7.840519 
1 1 1  -31    6    7 o   43.969   1.8551   19.516   1.1534   19.277   2.2856   19.759   2.3286   43.698   2.6152   44.239   2.6318 -0.5406342 3.710190 
1 1 1  -31    6    8 o   26.104   3.4488   7.2810   1.2285   5.0872   2.4207   9.5416   2.4945   21.677   5.5577   30.531   4.0851 -8.854136 6.897583 
1 1 1  -31    6    9 o   71.939   1.7612   52.146   1.7884   57.207   3.7171   47.453   3.4468   75.304   2.4681   68.573   2.5132 6.730377 3.522449 
1 1 1  -31    6   10 o   43.423   2.1032   19.166   1.2741   19.799   2.3562   18.420   2.7740   44.263   2.6616   42.583   3.2572 1.680149 4.206351 
1 1 1  -31    6   11 o   83.619   1.9663   73.865   2.0324   59.965   5.3576   82.360   3.2747   76.714   3.4919   90.523   1.8088 -13.80849 3.932562 
1 1 1  -31    6   12 o   81.213   1.9947   66.563   1.9240   67.612   5.8153   66.045   2.8754   81.369   3.5734   81.057   1.7737 0.3119507 3.989403 
1 1 1  -31    6   13 o   11.726   3.2649   0.8067   0.7967   1.4100   1.7418   0.2980   1.4684   13.139   4.9179   10.314   4.2956 2.824140 6.529799 
1 1 1  -31    6   14 o   8.0570   2.6860  -1.7122   0.7981  -1.8002   1.5514  -1.6189   1.6435   7.8088   3.6991   8.3052   3.8955 -0.4963918 5.371927 
1 1 1  -31    6   15 o   52.552   1.4935   26.982   1.0735   34.624   2.6726   21.851   1.7940   58.533   2.2830   46.570   1.9262 11.96349 2.987016 
1 1 1  -31    6   16 o   24.391   3.3351   6.6168   1.1086   3.8062   2.2610   9.3204   2.1750   18.688   5.6065   30.093   3.6137 -11.40538 6.670260 
1 1 1  -31    6   17 o   64.731   1.7155   42.468   1.5585   42.731   3.3608   42.240   2.9061   64.855   2.5910   64.606   2.2491 0.2492142 3.430977 
1 1 1  -31    6   18 f   40.429   1.8906   16.659   1.0806   16.192   2.1658   17.123   2.1565   39.852   2.7172   41.007   2.6295 -1.154423 3.781235 
1 1 1  -31    6   19 o   16.344   3.7069   2.6933   1.0234   1.2472   1.9354   4.3162   2.1719   13.037   5.1079   19.651   5.3735 -6.614439 7.413867 
1 1 1  -31    6   20 o   58.434   1.6762   34.626   1.3801   32.999   2.5989   36.468   2.9430   57.011   2.2793   59.858   2.4583 -2.847561 3.352384 
1 1 1  -31    6   21 o   57.203   1.6603   33.268   1.3410   34.333   2.7955   32.287   2.5774   58.056   2.4076   56.350   2.2870 1.706070 3.320651 
1 1 1  -31    6   22 o   34.501   2.1895   12.160   1.0561   10.635   1.8924   14.085   2.3900   32.135   2.9444   36.868   3.2413 -4.733131 4.379032 
1 1 1  -31    6   23 o   33.884   2.2267   11.723   1.0483   8.8627   1.8616   15.409   2.3992   29.214   3.1862   38.554   3.1115 -9.340029 4.453464 
1 1 1  -31    6   24 o   14.619   3.6979   2.1382   0.9797   2.6235   1.6896   1.4684   2.3316   15.389   4.8908   13.849   5.5478 1.540565 7.395840 
1 1 1  -31    6   25 o   9.1331   2.9975  -1.6714   0.9530  -0.2150   1.9661  -3.0413   1.8493   10.635   4.6998   7.6316   3.7217 3.002994 5.994932 
1 1 1  -31    6   26 o   28.117   2.4062   8.3324   0.9558   8.6262   1.9784   8.0578   1.8493   28.571   3.4622   27.664   3.3425 0.9066639 4.812409 
1 1 1  -31    6   27 o   56.581   2.0285   33.455   1.6205   31.282   3.2379   35.632   3.2440   54.662   2.9618   58.501   2.7726 -3.839283 4.057036 
1 1 1  -31    6   28 o   49.753   1.9083   25.798   1.3329   30.723   2.8078   21.347   2.5375   54.356   2.5828   45.151   2.8100 9.205368 3.816656 
1 1 1  -31    6   29 o   35.340   2.2957   13.217   1.1349   16.288   2.5344   10.727   2.0552   39.016   3.2479   31.665   3.2452 7.350590 4.591312 
1 1 1  -31    6   30 o   19.882   3.8131   4.7956   1.1307   2.8570   2.0183   7.2653   2.5713   15.492   5.3514   24.271   5.4333 -8.779062 7.626204 
1 1 1  -31    6   31 o   58.278   1.9842   36.929   1.5538   29.660   3.4560   42.867   2.8232   52.280   3.3053   64.275   2.1961 -11.99513 3.968353 
1 1 1  -31    6   32 o   10.536   3.2911   0.2994   0.8281   0.4270   1.2042   0.0184   2.6511   9.2727   3.8777   11.799   5.3187 -2.525827 6.582204 
1 1 1  -31    7    1 o   52.116   1.8012   27.418   1.3231   27.104   2.7648   27.706   2.5375   51.807   2.6683   52.425   2.4201 -0.6176453 3.602355 
1 1 1  -31    7    2 o   46.833   1.7412   21.804   1.1280   24.760   2.6573   19.624   1.9599   49.516   2.6832   44.150   2.2196 5.365974 3.482317 
1 1 1  -31    7    3 o   19.537   3.5796   3.9858   0.9997   5.6433   2.2979   2.7095   1.7695   22.917   5.1407   16.158   4.9827 6.759027 7.159215 
1 1 1  -31    7    4 o   61.480   1.7241   37.914   1.4887   40.968   3.2594   35.346   2.7402   63.722   2.5575   59.237   2.3129 4.485546 3.448254 
1 1 1  -31    7    5 o   41.291   2.1761   17.410   1.2395   16.110   2.7617   18.469   2.2487   39.809   3.4688   42.773   2.6287 -2.963966 4.352256 
1 1 1  -31    7    6 o  107.717   1.6771  116.289   2.5183  123.583   5.6832  110.484   4.5220  110.662   2.5678  104.773   2.1580 5.888931 3.354204 
1 1 1  -31    7    7 o   70.649   1.6138   50.449   1.6041   46.482   3.2901   54.224   3.1304   67.897   2.4229   73.401   2.1324 -5.504410 3.227573 
1 1 1  -31    7    8 o   59.199   1.8113   35.405   1.5145   33.362   3.0290   37.448   3.0290   57.473   2.6351   60.924   2.4859 -3.450871 3.622622 
1 1 1  -31    7    9 o   18.559   4.0631   3.5574   1.2119   4.7708   2.4361   2.3562   2.4115   20.988   5.6696   16.131   5.8216 4.857304 8.126213 
1 1 1  -31    7   10 o   80.372   1.6222   65.084   1.8428   63.689   3.5942   66.552   3.7816   79.497   2.2606   81.246   2.3273 -1.748520 3.244465 
1 1 1  -31    7   11 o   84.001   1.8880   72.344   1.9523   68.051   5.4620   74.732   3.0382   81.768   3.3399   86.235   1.7616 -4.466499 3.776031 
1 1 1  -31    7   12 o   42.318   2.6361   19.145   1.2158   16.294   3.8707   20.450   1.7725   39.562   4.8919   45.073   1.9663 -5.510456 5.272300 
1 1 1  -31    7   13 o   21.669   2.3762   4.7510   0.7192   5.2715   1.6251   4.3377   1.2902   22.695   3.5803   20.643   3.1251 2.051689 4.752353 
1 1 1  -31    7   14 o   43.102   1.7769   18.814   1.0821   19.824   2.1719   17.811   2.1565   44.268   2.4532   41.937   2.5712 2.330444 3.553710 
1 1 1  -31    7   15 o   42.589   1.7168   18.390   1.0305   16.395   2.0337   20.438   2.0890   40.223   2.5280   44.955   2.3234 -4.732239 3.433504 
1 1 1  -31    7   16 o   37.982   2.1438   14.764   1.1466   16.401   2.3040   13.142   2.2825   40.124   2.8711   35.840   3.1843 4.283318 4.287525 
1 1 1  -31    7   17 o   27.905   2.4203   7.9691   0.9482   6.6017   1.7695   9.5478   2.0429   25.322   3.4939   30.488   3.3503 -5.165607 4.840690 
1 1 1  -31    7   18 o   29.790   2.0602   9.1102   0.8614   7.6800   1.6927   10.592   1.7541   27.359   3.0935   32.222   2.7219 -4.863697 4.120476 
1 1 1  -31    7   19 o   33.037   2.0973   11.080   0.9707   9.1300   1.7695   13.449   2.1504   29.848   2.9641   36.226   2.9680 -6.377609 4.194652 
1 1 1  -31    7   20 o   18.354   3.1160   3.7134   0.9326   6.0334   1.6558   0.7219   2.1350   24.140   3.4296   12.568   5.2034 11.57244 6.231978 
1 1 1  -31    7   21 f   75.074   1.6281   57.327   1.7276   54.325   3.4007   60.426   3.5113   73.063   2.3272   77.085   2.2775 -4.021797 3.256262 
1 1 1  -31    7   22 o   54.669   1.6434   30.393   1.2683   32.459   2.6604   28.511   2.4238   56.426   2.3574   52.912   2.2904 3.514038 3.286838 
1 1 1  -31    7   23 o   16.555   3.7258   3.0270   0.9925   3.4867   1.7265   2.4054   2.3347   17.598   4.7815   15.512   5.7153 2.085807 7.451650 
1 1 1  -31    7   24 o   49.472   1.6901   24.343   1.1505   19.108   1.9507   31.869   2.8047   43.244   2.2555   55.701   2.5177 -12.45746 3.380218 
1 1 1  -31    7   25 o   15.010   3.7776   2.3796   0.9982   2.4699   1.7388   2.2579   2.3439   14.964   4.9712   15.057   5.6893 -0.9322071E-01 7.555177 
1 1 1  -31    7   26 o   36.746   2.2108   13.907   1.1286   16.389   2.6327   12.045   1.9753   39.458   3.3361   34.035   2.9019 5.422966 4.421567 
1 1 1  -31    7   27 o   15.297   3.4099   2.5769   0.8945   1.1858   1.8893   3.8277   1.6988   12.417   4.9857   18.176   4.6532 -5.759615 6.819793 
1 1 1  -31    7   28 o   47.835   2.0700   24.066   1.3951   21.135   2.7126   27.169   2.8723   44.752   3.0307   50.918   2.8205 -6.166054 4.140088 
1 1 1  -31    7   29 o   6.6400   2.2830  -2.1123   0.6820  -2.1535   1.3548  -2.0705   1.3732   6.5750   3.2027   6.7049   3.2545 -0.1299381 4.566020 
1 1 1  -31    7   30 o   9.7923   3.1541  -0.7935   0.9834  -1.6404   2.0091   0.0184   1.9261   9.0140   4.2472   10.571   4.6642 -1.556630 6.308199 
1 1 1  -31    7   31 o   15.164   2.4338   1.4628   0.8010  -2.7064   1.5084   6.1839   1.7080   6.6422   3.2703   23.687   3.6055 -17.04434 4.867681 
1 1 1  -31    7   32 o   38.315   2.8110   16.666   1.5024   15.461   3.1918   17.738   2.8385   36.542   4.3673   40.088   3.5404 -3.545795 5.622029 
1 1 1  -31    8    1 o   44.752   1.6928   20.187   1.0712   20.487   2.1719   19.894   2.1135   45.079   2.4090   44.426   2.3787 0.6525612 3.385510 
1 1 1  -31    8    2 o   79.334   1.5014   63.539   1.6766   58.426   3.4253   68.441   3.2840   76.168   2.2485   82.501   1.9903 -6.332626 3.002818 
1 1 1  -31    8    3 o   23.127   3.1697   5.6593   0.9758   5.2255   2.3040   5.9781   1.6927   22.008   5.2916   24.245   3.4908 -2.236673 6.339312 
1 1 1  -31    8    4 f   55.627   1.6395   31.261   1.2847   28.634   2.6020   33.823   2.5375   53.290   2.4414   57.964   2.1888 -4.674183 3.278918 
1 1 1  -31    8    5 o   25.550   3.0712   7.2755   1.0093   4.1626   2.1627   9.9994   1.8924   19.678   5.3537   31.422   3.0112 -11.74418 6.142449 
1 1 1  -31    8    6 f   71.155   1.6646   51.078   1.6727   53.757   3.3270   48.369   3.3638   73.051   2.2772   69.258   2.4285 3.792465 3.329104 
1 1 1  -31    8    7 o   40.271   2.1473   16.288   1.2004   17.756   2.7679   15.163   2.1197   41.810   3.3101   38.732   2.7363 3.077690 4.294655 
1 1 1  -31    8    8 o   21.947   3.4969   5.0101   1.1196   2.5928   2.0459   7.9319   2.4730   16.130   5.3925   27.763   4.4537 -11.63288 6.993863 
1 1 1  -31    8    9 o   53.807   1.7196   29.211   1.3077   27.771   2.5866   30.683   2.6450   52.459   2.4654   55.155   2.3978 -2.695553 3.439108 
1 1 1  -31    8   10 o   71.271   1.7894   50.889   1.7897   45.078   3.2655   57.935   3.9598   66.830   2.4432   75.712   2.6150 -8.882027 3.578757 
1 1 1  -31    8   11 o   39.234   2.9663   16.347   1.2283   14.613   4.1318   17.080   1.7480   37.292   5.5398   41.175   2.1226 -3.882793 5.932519 
1 1 1  -31    8   12 o   44.895   2.5449   20.969   1.2397   19.731   4.1073   21.504   1.7756   43.570   4.7135   46.221   1.9208 -2.651779 5.089795 
1 1 1  -31    8   13 o   11.332   3.0797   0.6990   0.7112   1.8401   1.6497  -0.1659   1.2503   13.890   4.8342   8.7739   3.8169 5.116339 6.159419 
1 1 1  -31    8   14 o   25.513   2.4792   6.5707   0.8818   5.6033   1.5606   7.8274   2.0275   23.415   3.3324   27.611   3.6715 -4.196175 4.958317 
1 1 1  -31    8   15 o   47.843   1.5843   23.107   1.0706   24.613   2.2241   21.710   2.0644   49.340   2.2539   46.345   2.2272 2.995113 3.168641 
1 1 1  -31    8   16 o   61.294   1.6548   37.759   1.4158   35.039   2.5405   41.183   3.1979   58.877   2.1575   63.711   2.5097 -4.833584 3.309620 
1 1 1  -31    8   17 o   28.971   2.1814   8.4719   0.8734   11.615   1.9937   6.0211   1.5544   33.714   2.9568   24.228   3.2080 9.486258 4.362793 
1 1 1  -31    8   18 o   53.706   1.7270   29.279   1.3062   30.118   2.7802   28.536   2.4637   54.388   2.5558   53.023   2.3233 1.365601 3.453983 
1 1 1  -31    8   19 o   11.718   3.3107   0.2770   0.8972   2.1504   1.9845  -1.2687   1.6374   14.847   5.2887   8.5890   3.9840 6.257753 6.621416 
1 1 1  -31    8   20 o   49.958   1.7752   25.361   1.2506   23.320   2.3624   27.657   2.6573   47.844   2.4688   52.072   2.5516 -4.227455 3.550422 
1 1 1  -31    8   21 f   49.243   1.6895   24.816   1.1636   23.289   2.4822   26.164   2.1903   47.726   2.6004   50.761   2.1575 -3.034370 3.378919 
1 1 1  -31    8   22 o   66.264   1.6605   45.047   1.5418   38.990   3.1273   50.937   3.0413   61.739   2.5327   70.789   2.1481 -9.050453 3.320982 
1 1 1  -31    8   23 o   38.762   1.8537   15.479   1.0070   14.804   2.1443   16.076   1.8985   37.878   2.8305   39.646   2.3943 -1.767803 3.707344 
1 1 1  -31    8   24 o   15.920   3.9829   2.6501   1.1540   1.6497   2.3808   3.5912   2.2395   14.185   5.6325   17.655   5.6327 -3.470650 7.965722 
1 1 1  -31    8   25 o   43.044   2.3959   20.100   1.3894   14.813   2.9460   24.819   2.6296   37.110   3.9693   48.979   2.6845 -11.86819 4.791847 
1 1 1  -31    8   26 o   40.514   2.2333   17.356   1.2563   21.237   2.5375   13.551   2.4883   45.239   2.8045   35.790   3.4763 9.449188 4.466545 
1 1 1  -31    8   27 o   34.455   2.4230   12.699   1.1648   12.107   2.5160   13.210   2.1688   33.489   3.7564   35.422   3.0615 -1.932892 4.845961 
1 1 1  -31    8   28 o   70.528   1.8581   51.860   1.8508   55.330   3.7294   48.442   3.6741   72.947   2.5562   68.109   2.6972 4.838585 3.716105 
1 1 1  -31    8   29 o   20.225   3.7900   5.1926   1.1696   3.2932   2.5221   6.8352   2.1811   16.374   5.9492   24.076   4.6972 -7.701912 7.580027 
1 1 1  -31    8   30 o   23.557   3.1272   6.5928   1.0186   2.8969   1.9231   10.755   2.1658   15.571   5.2280   31.543   3.4331 -15.97196 6.254463 
1 1 1  -31    8   31 o   26.008   3.5275   8.1853   1.2687   7.3759   2.5375   8.9948   2.5375   24.226   5.3787   27.791   4.5653 -3.565016 7.054957 
1 1 1  -31    8   32 o   17.015   3.9595   3.7443   1.1576   4.9889   2.2641   2.4422   2.3685   19.521   5.5408   14.508   5.6576 5.012725 7.918935 
1 1 1  -31    9    1 o   56.009   1.7675   31.689   1.3974   30.253   2.8385   33.082   2.7525   54.738   2.5928   57.280   2.4027 -2.541233 3.534919 
1 1 1  -31    9    2 o   34.503   2.2645   12.103   1.0946   12.408   2.0490   11.753   2.3501   35.011   2.9263   33.994   3.4566 1.016857 4.528909 
1 1 1  -31    9    3 o   90.594   1.6362   82.662   2.0896   72.981   4.0427   93.020   4.3254   85.088   2.3756   96.101   2.2504 -11.01306 3.272329 
1 1 1  -31    9    4 f   12.962   3.6295   1.0262   0.9857   1.0322   1.9323   1.0199   2.0122   12.881   5.0871   13.042   5.1783 -0.1608553 7.259023 
1 1 1  -31    9    5 o   84.388   1.6404   71.782   1.9569   69.452   3.9137   74.112   3.9137   83.007   2.3575   85.769   2.2816 -2.761185 3.280716 
1 1 1  -31    9    6 o   75.411   1.6359   57.342   1.7384   56.605   3.6372   58.018   3.3300   74.917   2.4275   75.905   2.1936 -0.9883118 3.271772 
1 1 1  -31    9    7 o   41.620   2.2372   17.906   1.2801   13.400   2.5928   22.300   2.5283   36.267   3.5745   46.973   2.6912 -10.70596 4.474319 
1 1 1  -31    9    8 o  141.437   1.8859  202.147   3.7694  200.823   7.3574  203.538   7.7291  140.994   2.6091  141.880   2.7238 -0.8857269 3.771840 
1 1 1  -31    9    9 o   41.059   1.9463   16.901   1.1206   14.758   2.0367   19.523   2.4914   38.207   2.6654   43.912   2.8368 -5.705303 3.892527 
1 1 1  -31    9   10 o   98.405   2.2941   96.586   2.9114  106.451   7.9442   90.879   4.5957  101.928   3.8969   94.881   2.4218 7.047867 4.588187 
1 1 1  -31    9   11 o   63.173   2.0143   40.045   1.5494   41.850   4.5588   39.116   2.3470   63.995   3.5619   62.352   1.8821 1.642281 4.028556 
1 1 1  -31    9   12 o   75.214   1.9675   58.909   1.7578   52.719   5.0903   62.174   2.6849   71.786   3.5455   78.641   1.7071 -6.854889 3.935020 
1 1 1  -31    9   13 o   17.709   3.4258   3.2943   0.8878   4.6295   2.0183   2.2456   1.5852   20.643   4.9460   14.776   4.7414 5.866493 6.851594 
1 1 1  -31    9   14 o   59.733   1.5728   35.832   1.3123   38.391   2.9430   33.774   2.3685   61.600   2.3888   57.866   2.0465 3.733547 3.145567 
1 1 1  -31    9   15 o   19.642   3.0088   4.1392   0.8146   3.6188   1.8248   4.5588   1.4715   18.219   4.9004   21.065   3.4927 -2.846682 6.017683 
1 1 1  -31    9   16 o   51.174   1.7092   26.710   1.2184   24.766   2.6296   28.388   2.2702   49.353   2.6641   52.994   2.1419 -3.640553 3.418372 
1 1 1  -31    9   17 o   32.893   2.3922   11.708   1.0075   8.5862   2.3900   13.984   1.7418   28.658   4.1699   37.129   2.3457 -8.470642 4.784347 
1 1 1  -31    9   18 o   30.669   2.6005   9.7375   1.1217   11.394   2.3747   8.2545   2.1258   33.164   3.5802   28.174   3.7727 4.990469 5.201066 
1 1 1  -31    9   19 o   19.881   3.6591   4.4045   1.0593   5.6648   2.1658   3.1979   2.0736   22.632   4.9222   17.130   5.4155 5.501844 7.318182 
1 1 1  -31    9   20 o   28.134   2.3038   8.1303   0.9071   6.4727   1.6773   10.082   1.9753   25.003   3.3543   31.265   3.1589 -6.262789 4.607589 
1 1 1  -31    9   21 o   26.886   2.4218   7.5383   0.9162   6.7707   1.8463   8.2944   1.8186   25.461   3.6256   28.311   3.2119 -2.849556 4.843700 
1 1 1  -31    9   22 o   31.520   2.3885   10.341   1.0515   8.0701   1.9845   12.899   2.2364   27.767   3.5735   35.274   3.1701 -7.506258 4.776949 
1 1 1  -31    9   23 o   32.162   2.6886   11.758   1.0437   7.8858   2.4607   14.610   1.8125   26.542   4.8126   37.782   2.3986 -11.24027 5.377217 
1 1 1  -31    9   24 o   46.906   1.8508   22.668   1.2251   20.546   2.3962   24.889   2.5068   44.623   2.6849   49.189   2.5481 -4.566544 3.701523 
1 1 1  -31    9   25 o   50.939   1.7814   26.549   1.2625   28.649   2.8785   24.908   2.2487   52.584   2.7370   49.293   2.2809 3.290764 3.562850 
1 1 1  -31    9   26 o   43.326   2.1534   19.549   1.3145   17.563   2.4668   21.814   2.8140   41.003   3.0081   45.649   3.0822 -4.645821 4.306767 
1 1 1  -31    9   27 o   16.334   3.6808   3.0669   1.0253   4.2086   1.8678   1.6773   2.2733   18.897   4.9015   13.772   5.4927 5.125149 7.361661 
1 1 1  -31    9   28 o   48.026   1.8286   23.905   1.2248   25.246   2.7494   22.828   2.2088   49.069   2.8016   46.983   2.3506 2.085655 3.657114 
1 1 1  -31    9   29 o   18.443   3.8146   4.3102   1.1237   5.4221   1.9692   2.8324   2.6173   21.309   4.7440   15.577   5.9748 5.732687 7.629157 
1 1 1  -31    9   30 o   15.733   3.9506   2.9456   1.0901   3.5973   2.4760   2.4330   1.9476   16.906   5.9188   14.560   5.2341 2.346484 7.901137 
1 1 1  -31    9   31 o   14.585   3.9077   2.3730   1.0715   1.5483   1.8155   3.5604   2.6143   12.576   4.9423   16.594   6.0542 -4.018049 7.815328 
1 1 1  -31    9   32 o   34.076   2.0973   12.590   0.9967   10.875   2.0552   14.205   1.9354   31.557   3.2562   36.596   2.6442 -5.038305 4.194656 
1 1 1  -31   10    1 o   42.808   2.1919   18.710   1.3125   15.517   2.6173   21.922   2.6327   39.069   3.3496   46.547   2.8280 -7.477722 4.383787 
1 1 1  -31   10    2 o   72.404   1.6730   53.055   1.7034   48.310   3.4836   57.594   3.3331   69.185   2.5176   75.622   2.2038 -6.436890 3.345906 
1 1 1  -31   10    3 f   60.210   1.7005   36.515   1.4460   39.472   2.9952   33.755   2.7955   62.566   2.3936   57.853   2.4160 4.712551 3.400986 
1 1 1  -31   10    4 o   53.193   1.9244   28.642   1.4345   23.249   2.7556   34.499   2.9921   47.929   2.8747   58.457   2.5593 -10.52779 3.848837 
1 1 1  -31   10    5 o   46.738   1.9346   22.084   1.2787   21.943   2.5528   22.226   2.5620   46.588   2.7398   46.888   2.7321 -0.3004990 3.869220 
1 1 1  -31   10    6 o   35.727   2.0819   12.939   1.0503   12.497   2.1381   13.366   2.0644   35.110   3.0448   36.343   2.8401 -1.232784 4.163822 
1 1 1  -31   10    7 o   35.919   2.4890   13.111   1.2615   12.205   2.3992   14.116   2.6604   34.624   3.4647   37.214   3.5744 -2.590515 4.977990 
1 1 1  -31   10    8 f   13.356   3.6108   1.2140   0.9806   2.0398   1.9384   0.3686   1.9845   14.809   5.2318   11.904   4.9779 2.905482 7.221573 
1 1 1  -31   10    9 f   60.785   1.8359   36.775   1.5538   31.488   2.7371   43.718   3.5942   55.845   2.4507   65.725   2.7343 -9.880188 3.671800 
1 1 1  -31   10   10 o   24.923   3.7457   6.4901   1.1430   7.0840   3.3823   6.1870   1.7265   25.228   6.6201   24.618   3.5065 0.6103592 7.491443 
1 1 1  -31   10   11 o   54.623   2.2972   29.903   1.4090   31.740   4.6510   29.104   2.0214   55.468   4.1925   53.778   1.8794 1.690304 4.594484 
1 1 1  -31   10   12 o   56.938   1.7984   32.509   1.3471   34.237   3.4990   31.427   2.1903   58.019   3.0154   55.858   1.9606 2.160900 3.596776 
1 1 1  -31   10   13 f   16.325   3.5787   2.7759   0.8904   3.1795   2.1012   2.4791   1.5452   17.321   5.4477   15.330   4.6421 1.991751 7.157315 
1 1 1  -31   10   14 o   29.819   2.5888   9.1287   1.0799   9.3819   2.3777   8.9180   1.9784   30.129   3.9459   29.508   3.3522 0.6209240 5.177551 
1 1 1  -31   10   15 o   29.740   2.3790   9.0664   0.9997   8.6231   1.9384   9.5386   2.0644   28.995   3.3427   30.485   3.3859 -1.490360 4.757907 
1 1 1  -31   10   16 o   36.277   1.8818   13.115   0.9458   16.079   2.2395   10.949   1.6374   39.715   2.8195   32.840   2.4929 6.874290 3.763540 
1 1 1  -31   10   17 o   19.828   3.7077   4.3678   1.0532   4.6295   2.2211   4.1318   2.0029   20.356   5.3753   19.300   5.1083 1.056246 7.415426 
1 1 1  -31   10   18 o   52.383   1.6760   27.862   1.2394   30.520   2.5498   25.347   2.4115   54.829   2.3252   49.937   2.4145 4.891769 3.352088 
1 1 1  -31   10   19 o   34.551   1.9856   12.197   0.9643   12.555   2.0767   11.886   1.8002   34.978   2.9685   34.124   2.6377 0.8537903 3.971115 
1 1 1  -31   10   20 o   18.461   3.4314   3.8527   0.9573   5.1395   1.7080   2.2118   2.1780   21.792   4.0702   15.130   5.5255 6.661534 6.862743 
1 1 1  -31   10   21 o   38.706   2.1486   15.424   1.1705   16.085   2.5098   14.847   2.1934   39.423   3.1832   37.990   2.8869 1.433456 4.297285 
1 1 1  -31   10   22 o   28.403   3.0058   9.0675   1.0856   6.6785   2.4576   10.958   1.9446   24.246   5.2175   32.561   2.9861 -8.314907 6.011591 
1 1 1  -31   10   23 o   46.934   1.8257   22.625   1.2103   23.320   2.5129   21.980   2.3347   47.599   2.6396   46.269   2.5230 1.330326 3.651458 
1 1 1  -31   10   24 o   16.374   3.8553   3.0083   1.0548   3.4222   2.0398   2.5651   2.1842   17.237   5.3568   15.511   5.5461 1.726125 7.710685 
1 1 1  -31   10   25 f   39.214   2.5309   16.394   1.3855   19.778   2.8355   13.160   2.7095   43.380   3.2682   35.049   3.8653 8.330788 5.061765 
1 1 1  -31   10   26 o   15.842   3.1332   2.5836   0.8669   5.0842   1.7940   0.2458   1.6773   21.217   4.3773   10.467   4.4841 10.75026 6.266421 
1 1 1  -31   10   27 o   13.301   3.5130   0.5734   1.0543  -2.2671   1.8924   4.1472   2.3808   8.2485   3.9611   18.354   5.8029 -10.10538 7.025936 
1 1 1  -31   10   28 o   34.145   2.4333   12.482   1.1669   10.405   2.1903   14.850   2.4975   31.057   3.5263   37.233   3.3540 -6.175484 4.866612 
1 1 1  -31   10   29 o   14.268   3.7966   2.1551   1.0407   3.2471   2.3501   1.2872   1.8678   16.235   5.7581   12.302   4.9499 3.933423 7.593197 
1 1 1  -31   10   30 f   24.853   2.9877   7.0574   1.0049   7.0932   1.8248   7.0134   2.2364   25.450   3.5849   24.255   4.7804 1.195454 5.975323 
1 1 1  -31   10   31 f   18.867   3.9138   4.6016   1.1087   4.4452   2.5528   4.7217   1.9599   18.217   6.0236   19.518   4.9989 -1.301092 7.827631 
1 1 1  -31   10   32 o   29.045   3.4448   10.446   1.3273   6.8506   2.5989   14.199   2.7126   22.663   5.7279   35.427   3.8284 -12.76440 6.889539 
1 1 1  -31   11    1 o   72.714   1.4299   53.213   1.4697   52.473   2.9768   53.935   2.9030   72.205   2.0613   73.222   1.9824 -1.016830 2.859856 
1 1 1  -31   11    2 o   91.373   1.7055   83.952   2.1875   88.031   4.7708   80.499   4.0397   93.367   2.5549   89.378   2.2599 3.989189 3.410925 
1 1 1  -31   11    3 o   65.549   1.6979   43.650   1.5534   39.429   3.2901   47.425   2.9430   62.469   2.6334   68.630   2.1441 -6.161427 3.395876 
1 1 1  -31   11    4 o   17.501   3.6738   3.1833   1.0231   4.3837   1.9722   1.8893   2.1258   20.182   4.9232   14.821   5.4543 5.360888 7.347595 
1 1 1  -31   11    5 o   53.674   1.5957   29.025   1.2105   28.742   2.3685   29.322   2.4760   53.413   2.2172   53.936   2.2954 -0.5225258 3.191312 
1 1 1  -31   11    6 o   51.654   1.6970   26.930   1.2379   28.932   2.5037   24.972   2.4484   53.565   2.3370   49.742   2.4611 3.822891 3.393920 
1 1 1  -31   11    7 o   72.717   1.6523   53.385   1.6965   56.795   3.3915   49.972   3.3946   75.063   2.2591   70.371   2.4119 4.691956 3.304640 
1 1 1  -31   11    8 o   53.424   1.8837   28.798   1.4197   27.018   2.6941   30.781   3.0013   51.696   2.6058   55.152   2.7210 -3.455788 3.767467 
1 1 1  -31   11    9 o   62.052   1.6750   38.830   1.4684   41.315   3.0351   36.501   2.8447   63.973   2.3722   60.132   2.3653 3.840614 3.349960 
1 1 1  -31   11   10 o   66.223   2.1087   45.308   1.6136   42.403   4.9275   46.722   2.3992   64.281   3.8328   68.166   1.7599 -3.884529 4.217486 
1 1 1  -31   11   11 o   92.828   1.9358   87.045   2.2117   88.464   6.3467   86.286   3.3946   93.054   3.4102   92.601   1.8329 0.4527283 3.871591 
1 1 1  -31   11   12 o   13.643   3.3445   0.9760   0.9856  -2.1443   2.3716   3.1949   1.6865   10.064   4.7131   17.222   4.7466 -7.158272 6.689032 
1 1 1  -31   11   13 o   47.004   1.8216   22.371   1.2092   23.353   2.5190   21.464   2.3255   47.983   2.6249   46.026   2.5263 1.957932 3.643132 
1 1 1  -31   11   14 o   37.228   2.0615   14.036   1.0660   14.933   2.4361   13.339   1.8954   38.210   3.1878   36.245   2.6147 1.964973 4.122934 
1 1 1  -31   11   15 o   65.707   1.6428   43.648   1.5224   38.891   2.9184   48.836   3.1826   61.960   2.3551   69.454   2.2911 -7.494747 3.285678 
1 1 1  -31   11   16 o   20.725   3.1423   4.6094   0.8850   3.8676   1.5913   5.5388   1.9937   18.872   4.3090   22.578   4.5749 -3.705791 6.284670 
1 1 1  -31   11   17 o   10.200   2.7952  -0.9898   0.7798   2.0859   1.5206  -4.2271   1.6005   14.185   4.6490   6.2155   3.1048 7.969525 5.590385 
1 1 1  -31   11   18 o   28.850   2.1142   8.5949   0.8422   8.0148   1.8739   9.0685   1.5299   27.865   3.3625   29.836   2.5638 -1.970757 4.228395 
1 1 1  -31   11   19 o   56.052   1.6785   32.049   1.3196   30.671   2.8017   33.276   2.4945   54.834   2.5547   57.270   2.1778 -2.435253 3.356968 
1 1 1  -31   11   20 o   14.439   3.8439   1.8485   1.0774   1.3701   2.1719   2.3194   2.1381   13.608   5.3872   15.270   5.4846 -1.662198 7.687813 
1 1 1  -31   11   21 o   25.704   2.8542   7.1371   0.9619   6.6570   2.2610   7.4926   1.6742   24.491   4.7867   26.916   3.1101 -2.425095 5.708337 
1 1 1  -31   11   22 o   53.829   1.6404   29.338   1.2188   31.556   2.8508   27.682   2.1289   55.465   2.5699   52.192   2.0395 3.272926 3.280845 
1 1 1  -31   11   23 o   23.727   2.9127   6.0572   0.9499   7.3114   2.0982   5.0196   1.7357   26.153   4.0114   21.301   4.2243 4.851103 5.825438 
1 1 1  -31   11   24 o   11.035   3.2367   0.5487   0.8341   1.0353   1.7172   0.0891   1.6220   11.942   4.7705   10.128   4.3758 1.813872 6.473440 
1 1 1  -31   11   25 o   12.898   3.3779   1.3650   0.8519   0.2458   1.5514   2.7279   1.8893   10.176   4.3345   15.620   5.1819 -5.443588 6.755736 
1 1 1  -31   11   26 o   11.572   3.5161   0.0824   1.0613  -1.1520   1.9722   1.5206   2.2979   9.5081   4.3958   13.636   5.4889 -4.128068 7.032135 
1 1 1  -31   11   27 o   9.5732   2.9642  -0.0376   0.7614  -0.2150   1.4254   0.1659   1.6343   8.9967   3.9855   10.150   4.3888 -1.153040 5.928367 
1 1 1  -31   11   28 o   32.082   2.8055   11.424   1.2564   10.098   2.6051   12.660   2.4269   29.970   4.3461   34.193   3.5488 -4.222706 5.610909 
1 1 1  -31   11   29 o   18.816   3.7225   4.2831   1.0274   3.0843   1.8217   5.8337   2.3562   15.990   5.0781   21.642   5.4444 -5.651962 7.444996 
1 1 1  -31   11   30 o   16.648   4.1228   3.5377   1.2036   3.8093   2.3286   3.2471   2.4914   17.187   5.7529   16.110   5.9070 1.076788 8.245529 
1 1 1  -31   11   31 o   14.362   3.7118   2.2776   1.0498   3.3178   1.8893   0.9769   2.3624   16.280   5.1715   12.443   5.3259 3.837452 7.423591 
1 1 1  -31   12    1 o   22.733   3.2848   5.9755   1.0090   2.7587   2.3869   8.3313   1.7480   16.813   5.8185   28.653   3.0503 -11.83949 6.569566 
1 1 1  -31   12    2 o   19.848   3.3630   4.2563   0.9492   5.4897   1.8985   3.0228   1.8985   22.750   4.3284   16.946   5.1483 5.804544 6.726089 
1 1 1  -31   12    3 o  113.369   1.6480  129.003   2.6164  137.186   5.7938  122.266   4.7708  116.566   2.4852  110.172   2.1652 6.394722 3.296078 
1 1 1  -31   12    4 o   69.373   1.6724   48.553   1.6402   48.126   3.3178   48.971   3.2440   69.062   2.4020   69.685   2.3276 -0.6224976 3.344783 
1 1 1  -31   12    5 o   15.420   4.0210   2.0128   1.1647   2.6788   2.4453   1.4070   2.2241   16.728   5.8795   14.112   5.4866 2.616518 8.041917 
1 1 1  -31   12    6 o   33.407   2.6372   11.376   1.2341   11.839   2.7126   10.989   2.2641   33.977   3.9918   32.837   3.4474 1.139534 5.274382 
1 1 1  -31   12    7 o   37.555   2.1751   14.480   1.1321   16.008   2.1197   12.727   2.4299   39.778   2.6644   35.332   3.4387 4.445641 4.350140 
1 1 1  -31   12    8 o   72.800   1.7776   53.564   1.8299   54.881   3.7048   52.279   3.6157   73.684   2.5140   71.916   2.5139 1.767891 3.555227 
1 1 1  -31   12    9 o   53.881   1.8442   29.544   1.3840   31.156   2.5682   27.660   3.0013   55.553   2.3115   52.209   2.8743 3.344090 3.688459 
1 1 1  -31   12   10 o   31.163   2.5928   10.475   0.9769   8.2268   2.6204   11.812   1.5575   28.122   4.6590   34.204   2.2768 -6.082161 5.185520 
1 1 1  -31   12   11 o   66.178   1.9038   43.130   1.4960   48.326   4.6633   40.676   2.2026   68.762   3.3909   63.595   1.7318 5.166542 3.807523 
1 1 1  -31   12   12 o   80.546   2.1596   64.378   1.9974   70.997   6.4788   61.428   2.8877   82.987   3.9035   78.106   1.8486 4.881149 4.319131 
1 1 1  -31   12   13 o   29.011   2.6753   8.7458   1.0794   7.9288   2.3163   9.4587   2.0214   27.632   4.1913   30.389   3.3258 -2.757359 5.350523 
1 1 1  -31   12   14 o   31.549   2.2142   10.179   0.9872   10.193   1.9323   10.165   2.0183   31.587   3.0587   31.512   3.2025 0.7492256E-01 4.428468 
1 1 1  -31   12   15 f   37.105   1.7007   14.008   0.8829   13.385   1.8954   14.552   1.6527   36.283   2.6120   37.927   2.1788 -1.644039 3.401412 
1 1 1  -31   12   16 o   29.881   2.3093   9.5699   0.9150   12.257   1.7234   6.5280   1.9507   34.722   2.4817   25.040   3.8952 9.681660 4.618624 
1 1 1  -31   12   17 o   51.303   1.7997   26.782   1.2975   31.531   2.7187   22.447   2.4822   55.688   2.4410   46.919   2.6452 8.768818 3.599402 
1 1 1  -31   12   18 o   70.351   1.6173   50.376   1.5973   48.301   3.3792   52.236   3.0290   68.894   2.4524   71.808   2.1091 -2.913704 3.234617 
1 1 1  -31   12   19 o   22.504   3.1631   5.5068   0.9552   5.9013   2.1873   5.2009   1.6957   23.055   4.8918   21.952   4.0114 1.102640 6.326239 
1 1 1  -31   12   20 o   47.794   1.8668   23.367   1.2605   23.977   2.6051   22.794   2.4422   48.376   2.6925   47.212   2.5865 1.164539 3.733556 
1 1 1  -31   12   21 f   34.867   2.1779   12.725   1.0511   14.248   1.9784   10.998   2.2426   37.271   2.6541   32.464   3.4539 4.806614 4.355865 
1 1 1  -31   12   22 o   10.614   3.2608  -0.1694   0.9298  -0.9923   1.8002   0.7096   1.9231   9.3109   4.2620   11.916   4.9364 -2.605557 6.521681 
1 1 1  -31   12   23 o   60.479   1.8657   37.649   1.5907   38.624   3.3577   36.772   3.0228   61.149   2.7455   59.810   2.5270 1.338314 3.731455 
1 1 1  -31   12   24 o   28.776   2.5222   8.5820   0.9958   5.8675   1.7265   12.282   2.3531   23.471   3.6779   34.081   3.4523 -10.61056 5.044327 
1 1 1  -31   12   25 o   59.680   1.8977   36.995   1.5902   34.022   3.2932   39.770   3.0751   57.202   2.8785   62.157   2.4736 -4.955078 3.795356 
1 1 1  -31   12   26 f   11.448   3.2557   0.9358   0.8086   1.1551   1.6036   0.7127   1.6312   11.825   4.6456   11.070   4.5626 0.7555428 6.511436 
1 1 1  -31   12   27 o   35.743   2.5909   13.794   1.3036   14.233   2.7802   13.406   2.4545   36.140   3.8463   35.346   3.4722 0.7946472 5.181714 
1 1 1  -31   12   28 o   17.098   3.9390   3.6085   1.0773   3.2809   1.9200   4.0274   2.4545   16.416   5.2133   17.781   5.9064 -1.365219 7.878093 
1 1 1  -31   12   29 o   15.893   3.9742   2.6047   1.2829   0.0307   2.7218   4.8998   2.4269   12.177   5.4427   19.610   5.7926 -7.432893 7.948400 
1 1 1  -31   12   30 o   9.9827   3.1634  -0.3270   0.9404   0.3840   1.7725  -1.1305   2.0029   10.598   4.5764   9.3676   4.3687 1.230209 6.326863 
1 1 1  -31   12   31 o   13.703   3.6055   0.3196   1.1321  -3.3331   1.9354   5.4682   2.7279   7.4897   3.6892   19.917   6.1959 -12.42694 7.211040 
1 1 1  -31   13    1 o   34.907   2.5057   12.441   1.2361   11.735   2.4299   13.173   2.5160   33.891   3.5850   35.924   3.5018 -2.033569 5.011443 
1 1 1  -31   13    2 o  117.421   1.8462  139.154   2.9889  141.659   6.9028  137.242   5.2715  118.186   2.9203  116.656   2.2594 1.529533 3.692331 
1 1 1  -31   13    3 o   42.110   1.9374   17.786   1.1433   20.364   2.5528   15.695   2.0705   44.828   2.8474   39.393   2.6281 5.434982 3.874830 
1 1 1  -31   13    4 o   21.397   3.1679   5.0296   0.9348   6.5956   1.7234   3.1734   2.0429   25.441   3.3870   17.352   5.3545 8.089413 6.335762 
1 1 1  -31   13    5 o   56.270   1.6856   31.623   1.3143   34.947   3.0597   29.119   2.3040   58.784   2.6025   53.756   2.1430 5.027542 3.371279 
1 1 1  -31   13    6 o   48.139   2.0224   23.493   1.3724   23.599   2.8815   23.396   2.6204   48.213   2.9883   48.066   2.7259 0.1469193 4.044810 
1 1 1  -31   13    7 o   70.894   1.6389   50.730   1.6425   48.602   3.2471   52.909   3.3239   69.383   2.3400   72.405   2.2954 -3.021988 3.277839 
1 1 1  -31   13    8 o   84.118   1.6486   71.480   1.9579   77.614   3.9813   65.544   3.8523   87.691   2.2701   80.544   2.3914 7.147247 3.297291 
1 1 1  -31   13    9 o   27.959   3.5851   9.1356   1.0301   6.4266   3.4007   10.313   1.4776   23.962   6.7873   31.955   2.3121 -7.992386 7.170269 
1 1 1  -31   13   10 o   67.017   1.9669   46.130   1.6358   43.641   4.5251   47.539   2.5620   65.314   3.4641   68.720   1.8641 -3.406303 3.933814 
1 1 1  -31   13   11 o   39.840   2.7572   16.868   1.2967   14.776   3.7417   17.977   1.9845   37.514   4.9871   42.166   2.3532 -4.652008 5.514434 
1 1 1  -31   13   12 o   13.113   3.5861   0.6904   0.9483  -3.0013   3.5789   2.0214   1.2902   12.333   5.7783   13.893   4.2488 -1.559801 7.172284 
1 1 1  -31   13   13 o   63.932   1.5335   41.115   1.3798   45.115   2.9860   37.678   2.5651   66.788   2.2354   61.076   2.0999 5.712376 3.067044 
1 1 1  -31   13   14 o   18.571   3.2974   3.6492   0.9303   1.5483   1.7234   6.1133   2.0214   13.297   4.9087   23.845   4.4041 -10.54877 6.594772 
1 1 1  -31   13   15 o   48.749   1.7870   24.148   1.2313   25.362   2.5160   22.985   2.4115   49.951   2.5184   47.546   2.5360 2.404434 3.574033 
1 1 1  -31   13   16 o   47.426   1.4622   22.583   0.9697   24.877   2.1780   20.742   1.7480   49.543   2.1981   45.309   1.9290 4.234940 2.924483 
1 1 1  -31   13   17 o   24.579   2.8816   6.4333   0.9728   5.7754   1.9753   7.0717   1.9169   23.061   4.4412   26.097   3.6727 -3.035692 5.763101 
1 1 1  -31   13   18 o   72.861   1.7382   54.157   1.7796   52.528   3.7632   55.619   3.3761   71.729   2.6232   73.994   2.2814 -2.265144 3.476475 
1 1 1  -31   13   19 o   62.219   1.7889   39.458   1.5710   43.263   3.2747   35.949   3.0198   65.105   2.5150   59.333   2.5448 5.772614 3.577849 
1 1 1  -31   13   20 o   28.387   2.4502   8.4324   0.9762   9.2068   1.9016   7.6155   2.0060   29.820   3.1885   26.954   3.7212 2.865450 4.900346 
1 1 1  -31   13   21 o   20.496   2.8516   4.5667   0.7944   4.2424   1.7756   4.8292   1.4377   19.467   4.6232   21.525   3.3396 -2.057840 5.703195 
1 1 1  -31   13   22 o   60.290   1.7425   37.147   1.4709   38.891   3.2440   35.700   2.6911   61.470   2.6387   59.109   2.2764 2.361103 3.484904 
1 1 1  -31   13   23 o   49.247   1.8550   24.939   1.2881   26.643   2.7371   23.424   2.4330   50.791   2.6945   47.703   2.5502 3.088440 3.709957 
1 1 1  -31   13   24 o   10.482   2.9257  -1.0065   0.8679  -4.7462   1.8831   2.1903   1.6097   6.7486   3.3706   14.214   4.7832 -7.465901 5.851477 
1 1 1  -31   13   25 o   48.706   1.9995   24.692   1.3720   24.352   2.8723   25.003   2.6266   48.285   2.9743   49.128   2.6732 -0.8430214 3.999086 
1 1 1  -31   13   26 o   9.4418   2.9762  -0.5267   0.8118   0.5591   1.8063  -1.4131   1.4746   11.181   4.7160   7.7025   3.6320 3.478548 5.952476 
1 1 1  -31   13   27 o   34.102   2.6842   12.653   1.2906   12.303   2.4545   13.041   2.7218   33.719   3.6397   34.486   3.9462 -0.7666626 5.368432 
1 1 1  -31   13   28 o   14.917   3.6679   2.3268   0.9633   0.8018   1.6251   4.5466   2.3654   11.029   4.5513   18.806   5.7533 -7.776897 7.335852 
1 1 1  -31   13   29 o   16.918   3.8473   3.4344   1.1400   1.6435   2.3593   5.1087   2.2057   13.568   5.5219   20.269   5.3586 -6.701731 7.694545 
1 1 1  -31   13   30 o   12.167   3.4952   1.0597   0.9822  -0.0430   1.9507   2.1780   1.9784   10.414   4.6326   13.919   5.2351 -3.504628 6.990449 
1 1 1  -31   13   31 o   14.975   3.8237   2.7129   1.0655   3.2594   1.8616   1.9814   2.4914   16.072   5.1364   13.879   5.6657 2.192682 7.647417 
1 1 1  -31   14    1 o   57.124   1.8074   32.986   1.4417   33.316   3.1826   32.714   2.6358   57.325   2.7759   56.923   2.3152 0.4019775 3.614712 
1 1 1  -31   14    2 o   48.806   1.8321   24.093   1.2577   24.296   2.6819   23.912   2.3685   48.967   2.7384   48.645   2.4345 0.3215065 3.664108 
1 1 1  -31   14    3 o   38.188   2.2405   14.821   1.2049   17.010   2.5221   12.819   2.3071   40.901   3.0832   35.475   3.2517 5.426319 4.480992 
1 1 1  -31   14    4 o   76.818   1.7411   59.658   1.8908   58.015   3.7908   61.292   3.7724   75.750   2.5022   77.887   2.4217 -2.137505 3.482219 
1 1 1  -31   14    5 o   19.528   3.8081   4.1304   1.1501   2.3163   2.5098   5.6648   2.1228   16.113   5.9268   22.942   4.7832 -6.829380 7.616204 
1 1 1  -31   14    6 o   27.500   2.9441   8.0425   1.0755   6.8045   2.3654   9.0747   1.9722   25.170   4.8728   29.831   3.3057 -4.660212 5.888245 
1 1 1  -31   14    7 o   38.515   2.1843   15.095   1.1896   15.471   2.3931   14.724   2.3654   38.996   3.0684   38.034   3.1096 0.9612236 4.368611 
1 1 1  -31   14    8 o   32.989   2.6441   11.165   1.2323   11.333   2.5405   11.007   2.3931   33.210   3.8250   32.768   3.6516 0.4416466 5.288156 
1 1 1  -31   14    9 o   49.904   2.2366   24.407   1.3407   28.542   4.1595   22.441   1.9784   52.636   3.9511   47.172   2.0970 5.464554 4.473132 
1 1 1  -31   14   10 o   17.157   3.8386   2.6736   0.9918   5.4559   2.8201   1.1643   1.5299   22.159   6.1501   12.154   4.5952 10.00458 7.677202 
1 1 1  -31   14   11 o   43.319   2.6108   19.074   1.2916   19.974   4.1411   18.665   1.8770   43.653   4.7431   42.985   2.1833 0.6685257 5.221508 
1 1 1  -31   14   12 o   53.519   2.6220   29.049   1.4957   30.708   5.2470   28.388   2.0920   53.990   4.8592   53.048   1.9718 0.9425545 5.244023 
1 1 1  -31   14   13 f   19.625   2.7995   3.8961   0.8938   0.0645   1.6220   8.5985   1.9907   10.327   4.4165   28.923   3.4413 -18.59597 5.598901 
1 1 1  -31   14   14 o   27.923   2.3980   8.0689   0.9351   6.4788   1.8340   9.7229   1.9077   25.034   3.6630   30.812   3.0957 -5.777794 4.795945 
1 1 1  -31   14   15 o   8.5682   2.6616  -0.2377   0.6205  -0.2765   1.2534  -0.1997   1.2288   8.5507   3.7690   8.5858   3.7592 -0.3502846E-01 5.323253 
1 1 1  -31   14   16 o   46.137   1.6445   21.631   1.0694   24.143   2.1811   19.215   2.0982   48.793   2.2351   43.480   2.4128 5.312996 3.288928 
1 1 1  -31   14   17 o   66.448   1.5373   44.767   1.4446   45.383   2.8969   44.154   2.8815   66.908   2.1648   65.988   2.1834 0.9197311 3.074690 
1 1 1  -31   14   18 o   89.408   1.6412   81.315   2.0743   78.231   4.1318   84.425   4.1656   87.682   2.3561   91.133   2.2855 -3.451027 3.282496 
1 1 1  -31   14   19 o   10.158   3.0020   0.2665   0.7262  -0.2365   1.3824   0.8233   1.5299   9.0211   3.9682   11.296   4.5057 -2.274754 6.004010 
1 1 1  -31   14   20 o   7.9134   2.5793  -0.9358   0.6723  -1.0568   1.3087  -0.8079   1.3824   7.6240   3.5461   8.2027   3.7464 -0.5787740 5.158583 
1 1 1  -31   14   21 o   17.962   3.8753   3.6674   1.0647   4.0458   2.3531   3.3546   1.9446   18.707   5.7415   17.216   5.2064 1.490105 7.750566 
1 1 1  -31   14   22 o   10.111   3.1693  -0.3807   0.9115   0.1167   1.8002  -0.8909   1.8463   10.686   4.6132   9.5354   4.3470 1.150606 6.338638 
1 1 1  -31   14   23 o   29.060   2.4988   8.8784   1.0200   7.8612   1.8708   10.098   2.2426   27.292   3.4275   30.829   3.6371 -3.537518 4.997618 
1 1 1  -31   14   24 o   43.526   2.2850   19.835   1.3999   20.730   3.0013   19.053   2.6235   44.345   3.3841   42.707   3.0715 1.638206 4.570097 
1 1 1  -31   14   25 f   35.067   2.3755   12.969   1.1694   10.761   2.1780   15.529   2.5252   31.823   3.4221   38.310   3.2957 -6.486967 4.751045 
1 1 1  -31   14   26 o   26.176   3.4443   8.3081   1.1885   5.2347   2.5897   10.915   2.1965   20.417   5.9687   31.935   3.4390 -11.51741 6.888587 
1 1 1  -31   14   27 o   13.007   3.5962   1.4657   0.9077   0.6943   1.4776   2.6941   2.3531   10.600   4.3513   15.414   5.7268 -4.814044 7.192331 
1 1 1  -31   14   28 o   13.909   3.4914   0.6024   1.1085  -3.0935   2.0214   5.0903   2.4545   7.9344   3.8733   19.884   5.8102 -11.94992 6.982887 
1 1 1  -31   14   29 o   12.407   2.5378   0.7153   0.7063  -2.4945   1.4377   3.8154   1.3885   6.5795   3.2243   18.235   3.9199 -11.65545 5.075661 
1 1 1  -31   14   30 o   29.998   2.8970   10.209   1.2236   10.405   2.3501   9.9963   2.5528   30.504   3.8521   29.493   4.3279 1.011034 5.793922 
1 1 1  -31   14   31 o   9.9863   3.1743  -0.2345   0.9397  -0.8233   1.8002   0.4086   1.9661   9.0685   4.1953   10.904   4.7648 -1.835567 6.348515 
1 1 1  -31   15    1 o   39.578   2.3223   15.963   1.2959   14.137   2.4945   17.937   2.6972   37.209   3.3520   41.947   3.2150 -4.738255 4.644553 
1 1 1  -31   15    2 o   35.780   2.3034   12.504   1.1206   18.177   2.8293   8.7828   1.8555   42.195   3.3527   29.364   3.1594 12.83095 4.606776 
1 1 1  -31   15    3 o   52.268   1.9742   27.907   1.4444   23.854   2.9276   31.854   2.8508   48.432   3.0224   56.104   2.5407 -7.672081 3.948401 
1 1 1  -31   15    4 o   53.815   1.8800   29.338   1.4238   29.298   2.6941   29.384   3.0198   53.815   2.5032   53.815   2.8057 0.3776550E-03 3.760033 
1 1 1  -31   15    5 o   18.964   3.8151   3.8964   1.0752   3.5236   2.1565   4.2670   2.1443   18.135   5.4825   19.792   5.3069 -1.657011 7.630262 
1 1 1  -31   15    6 o   31.283   2.9001   10.307   1.2054   14.183   2.5620   6.8628   2.2764   37.247   3.4393   25.320   4.6705 11.92704 5.800199 
1 1 1  -31   15    7 o   34.793   2.3294   12.421   1.1292   11.652   2.4453   13.081   2.0982   33.712   3.6267   35.874   2.9244 -2.161602 4.658894 
1 1 1  -31   15    8 o   47.229   2.0006   22.851   1.3132   20.558   2.8201   24.849   2.4576   44.907   3.1399   49.550   2.4799 -4.643078 4.001133 
1 1 1  -31   15    9 o   35.843   2.8672   13.229   1.1786   13.409   3.7140   13.145   1.7265   35.641   5.2104   36.045   2.3949 -0.4040947 5.734403 
1 1 1  -31   15   10 o   17.503   3.7551   3.0942   0.9414   0.7987   3.6495   3.8922   1.2687   15.791   6.6840   19.214   3.4246 -3.422584 7.510232 
1 1 1  -31   15   11 o   49.062   2.6059   24.081   1.2718   26.431   4.9029   23.258   1.7172   50.071   4.8959   48.053   1.7868 2.017815 5.211810 
1 1 1  -31   15   12 o   35.973   3.0774   12.122   1.2177   17.492   4.4882   10.122   1.6712   40.389   5.5562   31.557   2.6478 8.831417 6.154878 
1 1 1  -31   15   13 o   30.735   1.9816   9.5359   0.8537   11.296   1.8985   8.0978   1.5514   33.276   2.8527   28.194   2.7513 5.081934 3.963233 
1 1 1  -31   15   14 o   25.729   2.6364   7.2464   0.8716   5.0872   1.8924   9.0900   1.6159   21.602   4.5255   29.856   2.7061 -8.253479 5.272847 
1 1 1  -31   15   15 o   25.259   2.4991   6.6055   0.8924   6.7492   1.7756   6.4604   1.7940   25.550   3.4748   24.969   3.5926 0.5807533 4.998106 
1 1 1  -31   15   16 o   77.859   1.6967   61.382   1.8468   64.383   4.1042   58.927   3.3577   79.482   2.5818   76.235   2.2022 3.247025 3.393448 
1 1 1  -31   15   17 o   27.107   2.5704   7.2975   0.9375   9.9103   2.4607   5.6893   1.5145   30.733   4.0033   23.480   3.2250 7.253038 5.140721 
1 1 1  -31   15   18 o  105.012   1.8008  112.643   2.6731  110.924   5.4067  114.324   5.2869  104.178   2.5950  105.847   2.4974 -1.669151 3.601521 
1 1 1  -31   15   19 o   39.984   1.8572   16.111   1.0151   18.165   2.4699   14.678   1.7234   41.994   2.9408   37.974   2.2692 4.020023 3.714500 
1 1 1  -31   15   20 f   47.967   2.0148   23.788   1.3403   22.966   2.9798   24.459   2.4361   47.044   3.1671   48.889   2.4915 -1.844864 4.029596 
1 1 1  -31   15   21 o   22.595   3.6244   5.7757   1.1305   7.4926   2.5129   4.3715   2.0552   25.702   5.0690   19.489   5.1819 6.213150 7.248892 
1 1 1  -31   15   22 o   27.720   2.4770   8.1258   0.9559   8.3743   1.7603   7.8305   2.0920   28.338   3.1058   27.102   3.8596 1.236532 4.954038 
1 1 1  -31   15   23 o   57.847   1.9464   34.758   1.5841   33.218   3.3024   36.179   3.0443   56.482   2.9234   59.213   2.5707 -2.730347 3.892899 
1 1 1  -31   15   24 o   12.413   3.5532   0.9899   0.9887   1.6005   1.8770   0.3103   2.0890   13.246   5.0659   11.579   4.9838 1.667001 7.106453 
1 1 1  -31   15   25 o   22.143   2.8355   5.2563   0.8481   3.4406   1.4469   7.8274   2.0490   17.387   4.2017   26.899   3.8087 -9.512703 5.670982 
1 1 1  -31   15   26 o   11.031   3.2857   0.4372   0.8969  -0.4055   1.9968   1.1244   1.6282   10.303   4.6318   11.759   4.6615 -1.455932 6.571424 
1 1 1  -31   15   27 o   26.709   3.0066   8.1158   1.0875   8.5033   2.0152   7.6616   2.3624   27.942   3.6061   25.476   4.8120 2.465681 6.013277 
1 1 1  -31   15   28 o   28.722   2.3505   8.9395   0.9384   7.0748   1.8586   10.841   1.8954   25.465   3.6493   31.980   2.9634 -6.515158 4.700974 
1 1 1  -31   15   29 o   19.353   4.1502   4.9566   1.2639   3.9107   2.5620   5.9750   2.4945   17.257   6.0227   21.448   5.7116 -4.191730 8.300347 
1 1 1  -31   15   30 o   7.7968   2.5260  -0.6739   0.6367  -1.1028   1.2319  -0.2150   1.3179   7.0770   3.3320   8.5167   3.7975 -1.439718 5.052024 
1 1 1  -31   16    1 f   54.668   1.8323   30.270   1.4124   33.924   2.9184   26.843   2.7371   57.883   2.5209   51.453   2.6598 6.430145 3.664683 
1 1 1  -31   16    2 o   60.182   1.7043   36.627   1.4487   39.503   2.9553   33.863   2.8416   62.512   2.3638   57.853   2.4559 4.659252 3.408620 
1 1 1  -31   16    3 o   64.815   1.6870   42.617   1.5342   40.255   3.2348   44.747   2.9184   63.046   2.5654   66.584   2.1915 -3.537472 3.374050 
1 1 1  -31   16    4 o   59.799   1.7060   36.159   1.4277   36.219   3.1150   36.108   2.6358   59.790   2.6050   59.809   2.2035 -0.1937103E-01 3.411933 
1 1 1  -31   16    5 o   20.296   3.4529   4.4460   1.0232   2.4330   1.9446   6.6816   2.1596   15.574   5.2572   25.019   4.4778 -9.445110 6.905721 
1 1 1  -31   16    6 o   20.752   3.7404   4.7282   1.1326   3.2072   2.2917   6.2147   2.2395   17.508   5.7072   23.995   4.8362 -6.486727 7.480712 
1 1 1  -31   16    7 o   69.169   1.7479   48.395   1.6994   49.137   3.6465   47.748   3.1826   69.613   2.6191   68.726   2.3154 0.8871155 3.495839 
1 1 1  -31   16    8 o   47.672   2.3981   20.986   1.2352   29.421   4.6387   17.925   1.6835   53.184   4.3610   42.161   1.9965 11.02270 4.796288 
1 1 1  -31   16    9 o   9.8218   3.2289  -2.2502   1.0854  -6.2792   3.2440  -0.2243   1.6312   9.7058   4.7809   9.9379   4.3413 -0.2321157 6.457850 
1 1 1  -31   16   10 o   57.535   2.3151   33.930   1.4955   33.835   4.8323   33.973   2.1658   57.012   4.2379   58.057   1.8652 -1.044346 4.630198 
1 1 1  -31   16   11 o   13.210   3.6811   1.1303   0.9866   0.3932   2.6296   1.5729   1.5790   13.314   5.6563   13.106   4.7126 0.2084169 7.362273 
1 1 1  -31   16   12 o   73.167   2.2567   53.532   1.8329   58.439   6.1839   51.465   2.6051   74.887   4.1288   71.447   1.8231 3.440033 4.513413 
1 1 1  -31   16   13 o   31.712   2.3160   10.330   1.0358   9.2068   1.9907   11.548   2.1596   29.903   3.3285   33.520   3.2213 -3.616987 4.632043 
1 1 1  -31   16   14 o   42.473   1.8914   18.403   1.1358   18.629   2.2548   18.174   2.2886   42.746   2.6375   42.199   2.7117 0.5478897 3.782827 
1 1 1  -31   16   15 o   54.679   1.6010   30.213   1.2198   31.559   2.7433   29.135   2.1965   55.700   2.4626   53.659   2.0467 2.041153 3.202074 
1 1 1  -31   16   16 o   14.099   3.7251   1.7658   0.9783   2.0091   2.2733   1.5821   1.7172   14.936   5.6129   13.262   4.8991 1.674384 7.450186 
1 1 1  -31   16   17 o   69.007   1.6412   48.354   1.5817   49.407   3.5021   47.487   2.8846   69.588   2.5163   68.426   2.1078 1.162430 3.282480 
1 1 1  -31   16   18 o   98.933   1.5928   99.630   2.2146   98.424   4.7124  100.700   4.1779   98.256   2.3980   99.610   2.0971 -1.353920 3.185687 
1 1 1  -31   16   19 o   44.663   1.7219   20.374   1.0863   21.897   2.2149   18.908   2.1320   46.318   2.3910   43.008   2.4785 3.309723 3.443822 
1 1 1  -31   16   20 o   9.6173   2.9444  -1.4222   0.8974  -4.7923   2.0951   1.1028   1.5698   7.3726   3.6642   11.862   4.6100 -4.489400 5.888844 
1 1 1  -31   16   21 o   60.140   1.6613   36.903   1.4084   41.205   2.9891   33.070   2.6634   63.439   2.3558   56.840   2.3429 6.598774 3.322528 
1 1 1  -31   16   22 o   24.031   2.9956   6.3676   0.9806   4.6326   1.8678   8.2852   2.0644   20.154   4.7132   27.908   3.6985 -7.754295 5.991119 
1 1 1  -31   16   23 o   42.693   2.2786   19.348   1.3385   17.062   2.9307   21.271   2.4637   40.053   3.6585   45.332   2.7174 -5.278980 4.557272 
1 1 1  -31   16   24 o   13.006   3.6699   1.3125   1.0295   1.7971   2.0183   0.8079   2.1012   13.752   5.2549   12.261   5.1245 1.490702 7.339874 
1 1 1  -31   16   25 o   10.649   3.3061  -0.0039   0.7540   1.8432   2.5405  -0.7834   1.0721   14.343   5.7722   6.9554   3.2253 7.387546 6.612212 
1 1 1  -31   16   26 o   12.804   3.4449   1.5229   0.8781   2.2241   1.8248   0.8724   1.6927   14.206   5.0703   11.402   4.6648 2.804523 6.889748 
1 1 1  -31   16   27 o   36.016   2.4891   14.306   1.2364   11.803   2.5866   16.598   2.3685   32.553   3.9730   39.480   2.9996 -6.927658 4.978189 
1 1 1  -31   16   28 o   15.494   3.7417   2.4475   1.1048   0.1966   2.0613   5.0473   2.3808   11.076   4.8589   19.913   5.6915 -8.836871 7.483458 
1 1 1  -31   16   29 o   12.724   3.3528   1.4055   0.8976  -0.1720   1.8186   2.9430   1.7725   9.9501   4.4481   15.499   5.0179 -5.548669 6.705619 
1 1 1  -31   16   30 o   36.922   2.5652   15.143   1.3385   15.535   2.6573   14.746   2.6972   37.487   3.5443   36.357   3.7094 1.129959 5.130451 
1 1 1  -31   17    1 o   11.393   3.6390  -1.1594   1.2433  -1.9630   2.3224  -0.2335   2.6757   10.064   4.6978   12.722   5.5588 -2.657550 7.278035 
1 1 1  -31   17    2 o   15.737   3.6006   2.3202   0.9607   0.8540   1.7265   4.1595   2.1658   11.984   4.7845   19.491   5.3819 -7.506967 7.201159 
1 1 1  -31   17    3 o   30.438   2.7792   9.6699   1.1734   8.2913   2.4760   10.912   2.2303   28.236   4.3845   32.640   3.4165 -4.403200 5.558436 
1 1 1  -31   17    4 o   45.360   2.1137   21.084   1.3437   18.266   2.7249   23.826   2.6511   42.284   3.2221   48.436   2.7367 -6.151798 4.227459 
1 1 1  -31   17    5 o   43.547   1.9262   19.537   1.1609   15.354   2.3593   23.590   2.2856   38.809   3.0397   48.286   2.3667 -9.477119 3.852375 
1 1 1  -31   17    6 o   40.904   2.2990   17.075   1.3266   18.951   2.7802   15.363   2.5375   43.055   3.2286   38.753   3.2739 4.301479 4.598099 
1 1 1  -31   17    7 o   59.451   1.7432   35.829   1.4625   39.279   2.9829   32.511   2.8692   62.281   2.3947   56.620   2.5338 5.661030 3.486341 
1 1 1  -31   17    8 o   37.533   2.9658   14.503   1.1711   14.970   4.1318   14.319   1.6343   37.426   5.5201   37.640   2.1709 -0.2146759 5.931623 
1 1 1  -31   17    9 o   22.754   3.8428   6.2851   0.9984   2.5590   4.0028   7.5233   1.3302   18.266   7.2875   27.242   2.4414 -8.975834 7.685606 
1 1 1  -31   17   10 o   21.002   4.1815   4.6277   1.0794   5.0135   3.9383   4.4820   1.4868   21.471   7.4697   20.533   3.7607 0.9376259 8.362964 
1 1 1  -31   17   11 o   47.932   2.1691   23.324   1.2300   24.075   3.7478   22.957   1.8309   48.168   3.8904   47.695   1.9194 0.4723663 4.338118 
1 1 1  -31   17   12 o   36.309   2.8832   12.345   1.2090   18.324   4.2117   9.9379   1.6957   41.399   5.0867   31.218   2.7160 10.18101 5.766372 
1 1 1  -31   17   13 o   15.588   3.6362   2.4417   0.9822   1.1889   2.2948   3.3792   1.7172   13.646   5.4884   17.531   4.7712 -3.884156 7.272326 
1 1 1  -31   17   14 o   13.157   3.2896   1.6033   0.7818   2.2303   1.5606   0.9738   1.5667   14.577   4.7073   11.737   4.5964 2.839355 6.579150 
1 1 1  -31   17   15 o   21.866   2.8616   5.3096   0.8517   2.3808   1.6343   8.4971   1.7787   14.986   4.8150   28.747   3.0937 -13.76107 5.723187 
1 1 1  -31   17   16 o   46.930   1.8484   22.136   1.2017   25.805   2.8293   19.427   2.0890   50.175   2.8194   43.685   2.3909 6.489517 3.696724 
1 1 1  -31   17   17 o   36.452   2.2782   13.694   1.1422   14.147   2.6634   13.354   1.9999   36.819   3.6169   36.085   2.7710 0.7342567 4.556352 
1 1 1  -31   17   18 o   51.842   1.6346   27.409   1.1957   26.564   2.4576   28.210   2.3286   51.022   2.4084   52.662   2.2109 -1.640465 3.269274 
1 1 1  -31   17   19 o   18.366   3.4167   3.8277   0.9107   4.4759   1.7080   3.0874   1.9507   20.096   4.3717   16.637   5.2519 3.458651 6.833331 
1 1 1  -31   17   20 o   42.655   1.8206   18.515   1.0524   19.824   2.5774   17.612   1.7787   43.738   2.9464   41.571   2.1393 2.167118 3.641150 
1 1 1  -31   17   21 o   12.087   2.9523  -0.1455   0.7863  -2.8662   1.3302   3.7878   1.9231   6.0414   2.9864   18.133   5.0936 -12.09202 5.904529 
1 1 1  -31   17   22 o   33.590   2.5995   11.829   1.1933   13.379   2.9000   10.746   2.0275   35.163   4.1236   32.016   3.1664 3.147343 5.199048 
1 1 1  -31   17   23 o   36.632   2.4514   14.280   1.2523   12.991   2.6573   15.428   2.3685   34.851   3.8123   38.413   3.0829 -3.562237 4.902877 
1 1 1  -31   17   24 f   10.966   3.0561   0.5817   0.7634  -0.6758   1.5206   1.8493   1.5329   8.7031   3.9615   13.228   4.6546 -4.524887 6.112217 
1 1 1  -31   17   25 o   12.346   3.5172   0.6017   1.0520  -1.3793   2.1320   2.5313   2.0767   9.6466   4.5021   15.046   5.4051 -5.399778 7.034460 
1 1 1  -31   17   26 o   25.684   2.9586   7.3779   1.0481   6.4020   1.9446   8.5186   2.2733   23.675   4.2623   27.693   4.1045 -4.017944 5.917222 
1 1 1  -31   17   27 o   13.749   3.4139   0.5232   0.9670   5.4405   2.5590  -2.4637   1.5544   20.500   5.9140   6.9969   3.4122 13.50357 6.827776 
1 1 1  -31   17   28 o   18.405   4.0482   4.2701   1.2954   1.8954   2.6235   6.5864   2.5590   14.116   5.7967   22.694   5.6525 -8.578651 8.096468 
1 1 1  -31   17   29 o   15.726   3.7570   2.7685   1.0799   0.7588   1.9722   5.2009   2.3869   11.521   4.8966   19.932   5.6994 -8.411090 7.513982 
1 1 1  -31   17   30 o   18.957   4.2780   4.8506   1.3840   7.5940   2.9768   2.4668   2.5866   23.335   6.2510   14.579   5.8422 8.755386 8.556024 
1 1 1  -31   18    1 o   33.622   2.5670   11.803   1.1895   10.116   2.5651   13.262   2.2180   31.213   4.1090   36.031   3.0778 -4.818157 5.133924 
1 1 1  -31   18    2 o   57.321   1.7092   33.437   1.3766   36.796   2.7034   29.952   2.8047   60.320   2.2408   54.323   2.5816 5.997608 3.418446 
1 1 1  -31   18    3 o   48.872   1.8974   24.192   1.2822   24.917   2.9460   23.633   2.2702   49.428   2.9802   48.316   2.3493 1.111713 3.794837 
1 1 1  -31   18    4 o   38.902   2.4295   15.536   1.3363   15.074   2.6604   16.002   2.6849   38.311   3.4720   39.494   3.3992 -1.182926 4.858953 
1 1 1  -31   18    5 o   26.521   3.0933   7.6273   1.0925   5.5818   2.2579   9.5447   2.1166   22.559   5.1205   30.482   3.4719 -7.923584 6.186574 
1 1 1  -31   18    6 o   32.851   2.6963   11.289   1.2212   9.8488   2.6511   12.518   2.2641   30.737   4.3126   34.966   3.2376 -4.228323 5.392600 
1 1 1  -31   18    7 o   41.415   2.3993   17.576   1.3966   18.134   3.0106   17.093   2.6051   41.964   3.5870   40.866   3.1873 1.098339 4.798531 
1 1 1  -31   18    8 o   59.233   2.2080   35.116   1.4004   37.792   4.9244   34.053   1.9569   60.304   4.0830   58.162   1.6823 2.142162 4.415976 
1 1 1  -31   18    9 f   21.322   3.7347   4.7166   1.0436   6.8352   2.8969   3.5236   1.6312   24.659   5.9365   17.986   4.5332 6.672462 7.469417 
1 1 1  -31   18   10 o   36.211   2.8943   13.410   1.0074   14.211   3.9813   13.139   1.3486   36.334   5.4788   36.088   1.8685 0.2465439 5.788617 
1 1 1  -31   18   11 o   16.935   3.8186   2.7348   0.9409   5.0780   2.7802   1.5360   1.4223   21.164   6.1835   12.706   4.4823 8.457301 7.637163 
1 1 1  -31   18   12 f   32.516   3.4424   10.612   1.1797   13.594   4.2209   9.4556   1.6374   34.588   6.3380   30.443   2.6892 4.144701 6.884897 
1 1 1  -31   18   13 o   28.776   2.5493   8.7248   0.9885   7.6892   2.2856   9.5140   1.7418   27.056   4.2238   30.495   2.8559 -3.439384 5.098645 
1 1 1  -31   18   14 o   22.302   3.0024   5.3769   0.9111   5.0411   1.7572   5.7385   1.8924   21.573   4.2232   23.030   4.2687 -1.456820 6.004744 
1 1 1  -31   18   15 o   23.800   2.8425   6.1514   0.8970   9.4679   1.9446   3.3116   1.6650   30.288   3.2101   17.312   4.6920 12.97668 5.685071 
1 1 1  -31   18   16 o   43.714   1.9414   19.614   1.1968   18.604   2.4453   20.582   2.3439   42.560   2.8728   44.868   2.6120 -2.308430 3.882736 
1 1 1  -31   18   17 o   48.635   1.7454   23.934   1.1738   25.983   2.7371   22.395   2.0552   50.335   2.7190   46.936   2.1893 3.398518 3.490821 
1 1 1  -31   18   18 o   65.704   1.6424   44.057   1.5236   44.980   2.9737   43.088   3.1242   66.456   2.2373   64.952   2.4050 1.504486 3.284784 
1 1 1  -31   18   19 o   34.018   2.1502   11.995   1.0332   11.664   1.9968   12.349   2.1412   33.559   2.9750   34.478   3.1052 -0.9183159 4.300354 
1 1 1  -31   18   20 o   17.665   3.4500   3.5829   0.8994   2.5897   2.3132   4.2148   1.4715   15.719   5.6989   19.611   3.8900 -3.892157 6.899935 
1 1 1  -31   18   21 o   36.470   2.2047   14.005   1.1128   17.956   2.3132   10.343   2.1443   41.628   2.7784   31.312   3.4240 10.31552 4.409465 
1 1 1  -31   18   22 o   29.358   2.6481   9.1736   1.0959   10.343   2.2979   8.1070   2.0951   31.172   3.6858   27.543   3.8033 3.628944 5.296240 
1 1 1  -31   18   23 o   7.4148   2.4949  -1.5104   0.6963  -1.4838   1.2288  -1.5452   1.6067   6.7824   3.2413   8.0473   3.7936 -1.264871 4.989732 
1 1 1  -31   18   24 o   10.620   3.3473  -0.3856   1.0301  -1.1981   1.9876   0.4884   2.1381   9.4620   4.3892   11.778   5.0550 -2.316447 6.694593 
1 1 1  -31   18   25 o   22.666   3.1419   5.7754   0.9363   5.0903   1.5729   6.7830   2.3132   21.373   3.8171   23.959   4.9917 -2.586018 6.283872 
1 1 1  -31   18   26 o   24.677   3.3745   7.2072   1.1294   7.3083   2.4054   7.1178   2.1289   24.610   5.0605   24.743   4.4654 -0.1329079 6.748935 
1 1 1  -31   18   27 o   13.063   3.5663   1.4178   0.9795   0.1075   1.8278   2.9307   2.1105   10.457   4.5816   15.669   5.4665 -5.212045 7.132559 
1 1 1  -31   18   28 f   13.329   3.5615   1.6032   0.9767   0.0799   1.8002   3.4099   2.1350   10.243   4.5156   16.416   5.5086 -6.172916 7.122911 
1 1 1  -31   18   29 o   11.855   3.2254   1.0231   0.7564   2.9491   1.9753  -0.1720   1.2257   15.420   5.2972   8.2900   3.6812 7.130212 6.450704 
1 1 1  -31   19    1 o   17.856   3.9521   3.3790   1.0804   4.1349   2.5743   2.8324   1.8616   19.400   6.0156   16.312   5.1272 3.088112 7.904177 
1 1 1  -31   19    2 o   38.658   2.1830   15.217   1.1849   14.386   2.1842   16.202   2.5897   37.557   2.9078   39.758   3.2568 -2.200974 4.366006 
1 1 1  -31   19    3 o   18.128   3.7798   3.1240   1.2488  -0.1966   2.6081   6.1747   2.3962   12.563   5.4888   23.694   5.1982 -11.13098 7.559651 
1 1 1  -31   19    4 o   18.973   3.9384   3.9163   1.1012   3.6219   2.7986   4.1073   1.8155   18.552   6.3068   19.395   4.7189 -0.8424587 7.876793 
1 1 1  -31   19    5 o   22.506   3.5542   5.5554   1.1079   6.7092   2.2886   4.4728   2.1473   24.885   4.7686   20.128   5.2717 4.756731 7.108442 
1 1 1  -31   19    6 o   31.553   2.8817   10.390   1.2754   8.7767   2.5190   12.045   2.5835   28.979   4.3463   34.128   3.7851 -5.148340 5.763443 
1 1 1  -31   19    7 o   32.360   2.6082   10.875   1.0024   10.632   2.9768   10.998   1.5114   31.768   4.6852   32.952   2.2934 -1.184206 5.216334 
1 1 1  -31   19    8 o   23.212   3.8206   5.9212   0.9935   5.4743   3.5512   6.0948   1.3793   21.980   7.1012   24.443   2.8215 -2.462999 7.641184 
1 1 1  -31   19    9 o   65.582   2.1968   42.413   1.6275   48.817   5.4559   39.690   2.3194   68.447   3.9855   62.717   1.8491 5.729397 4.393530 
1 1 1  -31   19   10 o   17.855   4.1426   2.9802   0.9018   4.5988   3.7970   2.4760   1.1827   20.573   7.3168   15.138   3.8869 5.435472 8.285124 
1 1 1  -31   19   11 o   17.694   4.2200   3.0342   1.0238   4.2824   3.6956   2.5559   1.4162   20.028   7.2089   15.361   4.3893 4.667496 8.440027 
1 1 1  -31   19   12 o   61.268   2.1298   38.061   1.5241   39.785   4.7432   37.245   2.2456   61.801   3.8375   60.735   1.8487 1.065117 4.259564 
1 1 1  -31   19   13 o   46.668   1.7917   21.914   1.1524   24.349   2.7310   20.137   1.9937   48.787   2.7989   44.548   2.2377 4.238731 3.583475 
1 1 1  -31   19   14 o   17.480   3.6618   3.2882   0.9596   4.5097   2.2426   2.3747   1.6773   19.981   5.4586   14.979   4.8826 5.001874 7.323672 
1 1 1  -31   19   15 o   32.726   2.1098   10.983   0.9734   12.150   2.0705   9.9471   1.8371   34.352   3.0137   31.100   2.9535 3.251677 4.219643 
1 1 1  -31   19   16 o   19.231   3.3030   4.1135   0.8898   4.3868   1.8432   3.8584   1.7203   19.841   4.7093   18.620   4.6327 1.220928 6.606026 
1 1 1  -31   19   17 o   43.616   1.9003   19.286   1.1084   20.791   2.8017   18.300   1.8340   44.812   3.1260   42.421   2.1616 2.390694 3.800623 
1 1 1  -31   19   18 o   32.846   2.2194   11.156   1.0205   13.769   2.2026   8.8996   1.9016   36.460   3.0206   29.232   3.2525 7.227705 4.438797 
1 1 1  -31   19   19 o   12.833   3.4663   1.4078   0.8191   1.3425   2.3009   1.4438   1.2718   13.598   5.4846   12.068   4.2404 1.529819 6.932633 
1 1 1  -31   19   20 o   14.884   3.8749   2.2392   1.0615   2.4084   2.3931   2.1043   1.9077   15.422   5.7661   14.346   5.1779 1.076077 7.749735 
1 1 1  -31   19   21 o   20.313   3.3393   4.7474   0.9870   6.2915   1.9016   3.0812   2.0521   24.199   3.9291   16.428   5.4006 7.770430 6.678614 
1 1 1  -31   19   22 o   30.139   2.6678   9.7769   1.1063   9.0501   2.4668   10.368   2.0060   28.840   4.2767   31.438   3.1904 -2.598017 5.335650 
1 1 1  -31   19   23 o   26.392   2.8415   7.6878   1.0176   5.9228   1.9599   9.5938   2.1166   22.829   4.4515   29.956   3.5329 -7.126787 5.683046 
1 1 1  -31   19   24 f   14.792   3.9943   2.2412   1.1796   1.6681   2.5774   2.7249   2.1750   14.104   5.7610   15.480   5.5345 -1.375963 7.988693 
1 1 1  -31   19   25 o   37.456   1.9731   14.578   1.0281   16.383   2.3654   13.191   1.8186   39.338   3.0065   35.573   2.5562 3.765221 3.946288 
1 1 1  -31   19   26 o   22.356   3.9937   6.3473   1.2636   6.0058   2.6849   6.6509   2.3869   21.437   6.0177   23.275   5.2522 -1.838442 7.987324 
1 1 1  -31   19   27 f   26.404   3.2294   8.2134   1.1427   9.4280   2.1473   6.8321   2.4422   29.306   3.6637   23.502   5.3191 5.803715 6.458754 
1 1 1  -31   19   28 o   19.624   3.8733   5.0212   1.1751   3.4775   2.5436   6.3467   2.1842   16.453   5.9749   22.794   4.9307 -6.340544 7.746674 
1 1 1  -31   19   29 o   17.243   3.7321   3.4403   0.8116   5.0319   3.0259   2.8570   1.1090   18.695   6.5433   15.791   3.5916 2.904455 7.464218 
1 1 1  -31   20    1 o  101.322   1.7008  103.547   2.3976  110.466   5.4528   98.117   4.2793  104.187   2.6168   98.456   2.1732 5.730957 3.401551 
1 1 1  -31   20    2 o   43.769   1.9637   19.370   1.2041   21.741   2.6880   17.446   2.1811   46.133   2.9133   41.405   2.6339 4.727180 3.927436 
1 1 1  -31   20    3 o   15.933   3.9894   2.4917   1.1262   2.2118   2.4269   2.7341   2.1012   15.622   5.8134   16.244   5.4649 -0.6224365 7.978767 
1 1 1  -31   20    4 f   47.601   2.2114   23.222   1.4802   19.704   2.8539   27.012   3.0751   43.806   3.2574   51.395   2.9916 -7.589680 4.422714 
1 1 1  -31   20    5 o   17.838   3.7219   3.2937   1.1306   0.9615   2.3839   5.3975   2.1504   13.529   5.5357   22.147   4.9765 -8.617756 7.443781 
1 1 1  -31   20    6 o   14.076   4.1785   0.4139   1.4583   1.9845   2.8846  -1.1919   2.9491   15.880   6.2332   12.272   5.5666 3.608664 8.357027 
1 1 1  -31   20    7 o   11.976   3.1774   0.3126   0.8976  -2.7341   2.2794   2.2917   1.4807   9.2591   4.4224   14.694   4.5635 -5.434897 6.354787 
1 1 1  -31   20    8 o   14.904   3.4877   1.9053   0.8287  -1.2288   3.5144   2.8723   1.0844   13.411   6.0803   16.398   3.4187 -2.987732 6.975491 
1 1 1  -31   20    9 o   34.271   2.9937   10.489   1.1487   18.199   4.3284   7.7046   1.5636   41.095   5.2664   27.447   2.8485 13.64748 5.987396 
1 1 1  -31   20   10 o   50.507   2.2653   25.507   1.3012   28.321   4.2731   24.275   1.8708   51.996   4.1091   49.019   1.9083 2.976856 4.530616 
1 1 1  -31   20   11 o   72.157   1.9707   50.889   1.6830   60.488   5.3545   46.489   2.4545   76.448   3.5020   67.867   1.8083 8.581306 3.941376 
1 1 1  -31   20   12 o   41.940   2.6624   15.852   1.1994   25.301   4.6787   12.595   1.6128   48.662   4.8073   35.217   2.2898 13.44503 5.324739 
1 1 1  -31   20   13 o   11.182   3.0918   0.8468   0.7167   0.4301   1.5667   1.1981   1.3210   10.697   4.4448   11.668   4.2990 -0.9711246 6.183665 
1 1 1  -31   20   14 o   22.512   2.6656   5.4369   0.7674   5.1149   1.9139   5.6525   1.2810   21.531   4.5814   23.492   2.7265 -1.961329 5.331292 
1 1 1  -31   20   15 o   57.112   1.6596   33.178   1.2850   33.537   3.0904   32.923   2.1995   57.206   2.7012   57.019   1.9288 0.1869965 3.319121 
1 1 1  -31   20   16 o   52.800   1.6041   28.492   1.1881   26.834   2.5037   29.989   2.2610   51.257   2.4423   54.343   2.0803 -3.085690 3.208186 
1 1 1  -31   20   17 o   42.372   1.9821   18.616   1.1667   17.237   2.5375   19.790   2.1596   40.765   3.1123   43.979   2.4553 -3.213657 3.964174 
1 1 1  -31   20   18 o   30.798   2.1103   9.7653   0.9091   12.165   1.9937   7.7537   1.6712   34.279   2.9081   27.317   3.0588 6.961569 4.220577 
1 1 1  -31   20   19 o   16.768   3.2003   3.0276   0.9429   0.1628   2.1289   5.3053   1.6927   11.542   5.0002   21.993   3.9955 -10.45124 6.400512 
1 1 1  -31   20   20 o   13.710   3.6200   1.7986   0.9474   1.4193   2.1228   2.1043   1.7111   13.325   5.3099   14.096   4.9217 -0.7708168 7.240024 
1 1 1  -31   20   21 o   43.263   1.8342   19.331   1.1196   17.658   2.2180   21.037   2.2610   41.324   2.6837   45.203   2.5009 -3.879086 3.668358 
1 1 1  -31   20   22 o   25.556   3.1577   7.3328   1.0951   6.8291   2.3685   7.7660   2.0367   24.234   5.0525   26.878   3.7888 -2.643887 6.315326 
1 1 1  -31   20   23 o   30.403   2.4102   9.8462   1.0231   12.328   2.1903   7.6708   1.9200   34.099   3.2117   26.707   3.5946 7.392227 4.820437 
1 1 1  -31   20   24 o   12.926   3.8034   1.1534   1.1242   1.1213   2.6880   1.1766   1.9323   13.486   5.7237   12.367   5.0103 1.119595 7.606845 
1 1 1  -31   20   25 o   25.937   2.7861   7.4742   1.0190   7.9473   2.0183   6.9919   2.0582   26.886   3.7535   24.988   4.1184 1.897146 5.572249 
1 1 1  -31   20   26 o   16.297   4.0573   3.1647   1.1621   4.2363   2.5590   2.2733   2.1289   18.173   6.0308   14.421   5.4293 3.751865 8.114638 
1 1 1  -31   20   27 o   18.766   4.0046   4.5793   1.1561   4.9551   2.2641   4.1871   2.3624   19.630   5.5309   17.902   5.7927 1.728594 8.009127 
1 1 1  -31   20   28 o   21.586   3.6564   5.8137   1.1104   4.4636   2.0951   7.3359   2.3624   18.698   5.3375   24.475   4.9989 -5.777500 7.312856 
1 1 1  -31   20   29 f   9.4559   4.3009   0.0000   0.0000  ?   ?   -0.4178   1.7848  ?   ?    9.4559   4.3009      ?      ? 
1 1 1  -31   21    1 o   23.644   3.4697   6.0616   1.0815   6.0948   2.7156   6.0395   1.7971   23.174   5.8540   24.114   3.7263 -0.9397163 6.939338 
1 1 1  -31   21    2 o   31.953   2.4612   10.552   1.1121   10.417   2.2272   10.687   2.2211   31.740   3.5086   32.166   3.4525 -0.4259815 4.922392 
1 1 1  -31   21    3 o   23.217   3.4842   6.1672   1.1896   2.3501   2.4699   9.7137   2.2948   15.856   5.8718   30.579   3.7523 -14.72261 6.968353 
1 1 1  -31   21    4 o   16.396   3.7941   2.7026   1.0681   4.1963   2.2026   1.2964   2.0736   19.391   5.4528   13.402   5.2771 5.988541 7.588157 
1 1 1  -31   21    5 o   24.427   3.2907   6.4984   1.0909   6.5341   2.3132   6.4666   2.0644   24.389   4.9148   24.465   4.3771 -0.7644272E-01 6.581397 
1 1 1  -31   21    6 o   42.306   2.8876   18.541   1.5210   19.409   4.3008   18.066   2.3531   42.565   5.0521   42.047   2.7982 0.5173988 5.775225 
1 1 1  -31   21    7 o   50.854   2.5749   25.055   1.3504   31.138   5.1702   22.905   1.8278   54.095   4.7788   47.613   1.9195 6.481289 5.149888 
1 1 1  -31   21    8 o   11.804   3.3742   0.6512   0.8706  -0.4270   2.3255   1.2964   1.3916   11.536   5.1031   12.073   4.4159 -0.5367622 6.748450 
1 1 1  -31   21    9 o  101.715   2.4611  103.263   2.6101  116.029   9.5754   98.479   3.5881  104.655   4.5748   98.775   1.8163 5.879379 4.922128 
1 1 1  -31   21   10 o   20.812   3.5636   4.7018   0.9656   4.6418   2.7648   4.7339   1.4838   20.236   6.2260   21.387   3.4688 -1.151012 7.127129 
1 1 1  -31   21   11 o   33.708   3.2375   10.650   1.2119   16.414   4.4759   8.5094   1.6620   38.604   5.7972   28.812   2.8842 9.792463 6.475003 
1 1 1  -31   21   12 o   36.796   2.7625   12.560   1.1062   18.822   4.1718   10.300   1.5053   41.777   4.9929   31.815   2.3656 9.961449 5.525005 
1 1 1  -31   21   13 o   29.512   2.3325   9.1052   0.9405   8.3835   2.1412   9.6706   1.6773   28.299   3.7832   30.725   2.7295 -2.426430 4.665069 
1 1 1  -31   21   14 o   10.442   3.2467  -0.1464   0.8396   0.4915   2.2764  -0.5192   1.3302   12.472   5.2789   8.4127   3.7813 4.059152 6.493424 
1 1 1  -31   21   15 o   68.707   1.6898   48.543   1.6129   44.231   3.4867   52.255   3.0013   65.685   2.6541   71.729   2.0921 -6.043892 3.379550 
1 1 1  -31   21   16 o   22.871   2.8166   5.6182   0.8734   3.7816   1.6067   7.8059   1.9139   18.433   4.4105   27.308   3.5042 -8.874699 5.633115 
1 1 1  -31   21   17 f   10.209   3.1210   0.1021   0.7333   0.8294   2.0767  -0.2949   1.1336   12.420   5.1363   7.9976   3.5471 4.422047 6.242089 
1 1 1  -31   21   18 o   10.174   2.9867  -0.1724   0.7668  -1.6404   1.4039   1.5944   1.6896   7.3070   3.4854   13.041   4.8511 -5.733675 5.973396 
1 1 1  -31   21   19 o   20.105   3.2211   4.5547   0.9496   6.7338   1.9692   2.5252   1.8340   25.061   3.9288   15.150   5.1055 9.910390 6.442163 
1 1 1  -31   21   20 o   44.411   2.0820   20.591   1.2481   20.198   2.9921   20.871   2.1412   43.739   3.4205   45.083   2.3747 -1.343925 4.163999 
1 1 1  -31   21   21 o   30.530   2.4870   9.9230   1.0650   9.3542   2.2395   10.439   2.0306   29.552   3.7891   31.509   3.2223 -1.956881 4.973943 
1 1 1  -31   21   22 o   31.566   2.7501   10.880   1.2073   9.9533   2.5866   11.692   2.2641   30.014   4.3091   33.118   3.4182 -3.104218 5.500174 
1 1 1  -31   21   23 o   37.316   2.1816   14.719   1.1510   15.252   2.3378   14.202   2.2671   37.987   3.0771   36.645   3.0934 1.342144 4.363202 
1 1 1  -31   21   24 o   18.136   3.8014   4.0516   1.0644   3.2809   2.2149   4.7647   2.0490   16.453   5.6107   19.819   5.1305 -3.366476 7.602812 
1 1 1  -31   21   25 o   14.783   3.5596   2.1879   0.9765   4.5803   2.2026   0.2826   1.7541   19.072   5.4819   10.494   4.5423 8.578144 7.119249 
1 1 1  -31   21   26 o   28.438   3.0430   9.3784   1.1496   11.790   2.2794   6.9243   2.3194   32.938   3.4602   23.939   5.0065 8.999142 6.085918 
1 1 1  -31   21   27 o   36.001   2.6057   14.117   1.3048   17.154   3.0351   11.827   2.2886   39.154   3.8759   32.848   3.4836 6.305443 5.211357 
1 1 1  -31   21   28 f   7.9347   3.6588   0.0000   0.0000  ?   ?   -0.7188   1.3548  ?   ?    7.9347   3.6588      ?      ? 
1 1 1  -31   22    1 o   77.099   1.7188   59.629   1.8464   69.270   4.2486   52.218   3.2655   82.459   2.5762   71.739   2.2760 10.72045 3.437559 
1 1 1  -31   22    2 o   28.378   2.4581   8.3016   0.9837   9.1668   2.0859   7.5295   1.8616   29.766   3.5038   26.991   3.4486 2.774933 4.916259 
1 1 1  -31   22    3 o   52.833   1.9192   28.483   1.4239   28.634   3.0597   28.351   2.6634   52.891   2.8925   52.775   2.5234 0.1162720 3.838466 
1 1 1  -31   22    4 o   21.973   3.2762   5.3322   1.0114   3.3884   2.0398   7.2438   2.0060   17.564   5.3366   26.382   3.8018 -8.818758 6.552307 
1 1 1  -31   22    5 o   36.831   2.1946   14.046   1.0961   13.203   2.5651   14.675   1.9139   35.692   3.5934   37.969   2.5203 -2.277046 4.389121 
1 1 1  -31   22    6 o   41.173   2.2291   14.646   1.0794   27.845   3.8554   9.5140   1.4991   51.761   3.7242   30.586   2.4507 21.17516 4.458223 
1 1 1  -31   22    7 o   30.100   3.2816   8.4466   0.9666   13.074   3.9967   6.9704   1.2749   34.019   6.0949   26.180   2.4348 7.838491 6.563196 
1 1 1  -31   22    8 f   14.310   3.6714   1.8092   0.9233   0.9308   2.7433   2.2548   1.3916   14.106   5.8729   14.513   4.4075 -0.4064360 7.342807 
1 1 1  -31   22    9 o   32.293   3.2922   10.859   1.0574   12.107   3.8830   10.393   1.4531   32.596   6.1804   31.991   2.2710 0.6041355 6.584463 
1 1 1  -31   22   10 o   50.195   2.7244   26.214   1.3246   26.585   5.1118   26.084   1.7879   49.560   5.1572   50.830   1.7587 -1.269707 5.448792 
1 1 1  -31   22   11 o   29.416   2.5399   8.5498   0.9756   11.256   2.7218   7.0379   1.5206   32.654   4.1677   26.178   2.9044 6.475807 5.079885 
1 1 1  -31   22   12 o   42.444   2.6742   16.618   1.1802   24.779   4.7002   13.882   1.5759   47.905   4.9057   36.982   2.1307 10.92342 5.348392 
1 1 1  -31   22   13 o   23.216   2.9244   5.6696   0.9152   8.6753   2.1596   3.4591   1.5882   28.767   3.7537   17.666   4.4854 11.10099 5.848879 
1 1 1  -31   22   14 o   79.166   1.5825   64.116   1.7443   60.383   3.7939   67.292   3.2287   76.872   2.4677   81.460   1.9817 -4.588341 3.164937 
1 1 1  -31   22   15 o   43.823   1.9523   19.571   1.1594   20.933   2.8385   18.632   1.9599   44.907   3.1605   42.739   2.2929 2.167652 3.904617 
1 1 1  -31   22   16 o   21.890   3.1202   5.4473   0.9329   3.6649   1.9968   7.0103   1.7510   17.903   5.2435   25.878   3.3833 -7.974886 6.240303 
1 1 1  -31   22   17 o   24.945   3.1011   7.0111   1.0084   5.7293   2.3286   7.9903   1.7787   22.234   5.3034   27.657   3.2157 -5.422886 6.202102 
1 1 1  -31   22   18 o   21.872   2.9175   5.3960   0.8663   3.3300   1.7326   7.4619   1.7326   17.067   4.8480   26.678   3.2473 -9.611124 5.835067 
1 1 1  -31   22   19 o   22.687   3.0023   5.7505   0.9307   4.4298   1.8831   7.0410   1.8401   19.617   4.8264   25.756   3.5722 -6.138937 6.004561 
1 1 1  -31   22   20 o   37.645   2.2510   14.514   1.1730   18.856   2.7832   11.351   2.0275   42.340   3.2868   32.951   3.0766 9.388504 4.502015 
1 1 1  -31   22   21 o   26.889   2.7669   7.7926   1.0453   8.5094   2.2856   7.1885   1.9261   27.926   4.0922   25.853   3.7252 2.073238 5.533844 
1 1 1  -31   22   22 o   19.821   3.8444   4.7515   1.0960   5.0749   2.4914   4.4974   1.9569   20.185   5.8394   19.456   5.0019 0.7290630 7.688802 
1 1 1  -31   22   23 o   41.759   2.1883   18.485   1.2917   19.194   2.5958   17.784   2.5713   42.591   3.0474   40.927   3.1413 1.664536 4.376553 
1 1 1  -31   22   24 o   36.966   2.4992   14.922   1.2983   14.088   2.7003   15.695   2.5006   35.754   3.7762   38.178   3.2749 -2.424500 4.998472 
1 1 1  -31   22   25 o   23.431   2.8447   6.1729   0.8946   9.0347   1.9722   3.7970   1.6374   28.933   3.4082   17.929   4.5556 11.00484 5.689373 
1 1 1  -31   22   26 o   12.794   3.5700   1.2873   0.9873  -0.0829   1.7695   3.0167   2.2333   9.9551   4.4214   15.634   5.6063 -5.678689 7.140031 
1 1 1  -31   22   27 o   12.989   3.4752   0.2811   0.8109   5.5204   2.8109  -1.8432   1.1397   19.975   6.3042   6.0033   2.9266 13.97209 6.950381 
1 1 1  -31   22   28 o   8.4593   3.9920   0.0000   0.0000  ?   ?   -1.3978   1.7879  ?   ?    8.4593   3.9920      ?      ? 
1 1 1  -31   23    1 o   41.291   2.1345   17.438   1.2417   19.433   2.6604   15.692   2.3286   43.482   3.0591   39.100   2.9777 4.381763 4.269056 
1 1 1  -31   23    2 o   38.259   2.1595   14.988   1.1641   16.964   2.4730   13.231   2.1995   40.636   3.0428   35.881   3.0650 4.754936 4.318930 
1 1 1  -31   23    3 o   25.072   3.2814   6.8293   1.1143   7.4004   2.4084   6.3375   2.0736   25.991   4.8141   24.152   4.4604 1.839098 6.562852 
1 1 1  -31   23    4 o   36.834   2.1998   13.939   1.1348   14.143   2.4760   13.766   2.0951   37.004   3.3456   36.665   2.8571 0.3392296 4.399571 
1 1 1  -31   23    5 o   32.520   3.3799   11.226   1.3515   12.156   3.7386   10.700   2.1166   32.841   5.9071   32.200   3.2867 0.6408424 6.759895 
1 1 1  -31   23    6 o   14.249   3.4917   1.7738   0.9091  -0.0645   2.6327   2.7433   1.3885   12.641   5.5189   15.857   4.2790 -3.215310 6.983430 
1 1 1  -31   23    7 o   17.614   4.1925   2.7515   1.0009   6.1716   3.6065   1.4377   1.3855   22.858   7.1268   12.371   4.4177 10.48729 8.384939 
1 1 1  -31   23    8 o   11.826   3.8715  -1.2168   1.2465   0.0399   3.7847  -1.8340   1.8586   14.938   6.5684   8.7143   4.0999 6.223335 7.742910 
1 1 1  -31   23    9 o   45.460   2.2755   20.771   1.2072   23.080   3.8277   19.707   1.7633   46.809   4.0887   44.112   1.9987 2.696697 4.551044 
1 1 1  -31   23   10 o   15.003   4.0793   1.8406   0.9370   2.6450   3.6587   1.5636   1.2595   17.532   6.9759   12.474   4.2310 5.057953 8.158698 
1 1 1  -31   23   11 o   23.217   4.0603   6.5015   1.0316   3.9014   4.4206   7.2929   1.3455   19.712   7.7205   26.722   2.5177 -7.009735 8.120667 
1 1 1  -31   23   12 o   24.896   3.5445   6.9609   1.0421   6.4328   3.0996   7.2284   1.5698   23.307   6.4398   26.484   2.9637 -3.176512 7.089020 
1 1 1  -31   23   13 o   48.651   1.6828   24.133   1.0885   24.263   2.7249   24.048   1.8125   48.568   2.8052   48.733   1.8596 -0.1650810 3.365575 
1 1 1  -31   23   14 o   15.538   3.6210   2.6137   0.9225   2.9553   1.9200   2.2979   1.7756   16.323   5.2163   14.752   5.0236 1.570725 7.241978 
1 1 1  -31   23   15 o   37.772   2.1489   15.105   1.0407   13.523   2.6634   16.119   1.7080   35.770   3.7230   39.774   2.1472 -4.003586 4.297795 
1 1 1  -31   23   16 o   25.094   2.5301   6.6407   0.8666   6.6601   2.0367   6.6263   1.5084   24.926   4.0855   25.261   2.9855 -0.3347645 5.060124 
1 1 1  -31   23   17 o   16.740   3.2746   3.0858   0.8416   4.7524   1.8309   1.6681   1.5575   20.498   4.5822   12.982   4.6792 7.516269 6.549143 
1 1 1  -31   23   18 o   41.679   1.9086   17.214   1.0767   23.384   2.7802   13.314   1.7572   47.384   2.9337   35.975   2.4423 11.40897 3.817204 
1 1 1  -31   23   19 o   32.331   2.2943   11.104   1.0235   14.018   2.0767   8.2729   2.0183   36.751   2.8253   27.911   3.6156 8.840286 4.588581 
1 1 1  -31   23   20 o   28.097   2.9995   8.7302   1.0881   8.6354   2.6757   8.7951   1.8340   27.293   5.0912   28.900   3.1729 -1.607330 5.999011 
1 1 1  -31   23   21 o   32.864   2.5295   11.598   1.1617   14.300   2.4545   9.1699   2.2057   36.638   3.3497   29.089   3.7913 7.548586 5.059073 
1 1 1  -31   23   22 o   37.165   2.3640   15.057   1.1791   12.666   2.6819   16.933   2.1043   34.011   3.9426   40.320   2.6095 -6.308342 4.727976 
1 1 1  -31   23   23 o   12.608   3.5369   1.4186   0.9307   1.2042   1.7203   1.6712   2.0275   11.972   4.7772   13.244   5.2170 -1.271162 7.073829 
1 1 1  -31   23   24 o   24.533   2.9725   6.6646   0.9907   8.7368   2.3531   5.1579   1.7111   27.876   4.2208   21.190   4.1866 6.685984 5.944957 
1 1 1  -31   23   25 o   22.295   3.3573   5.9656   1.0258   5.4313   2.1197   6.4666   1.9876   21.023   5.0887   23.566   4.3808 -2.543167 6.714651 
1 1 1  -31   23   26 o   17.944   3.8293   4.1118   1.1306   5.6095   2.1658   2.4760   2.3654   21.207   5.1502   14.680   5.6684 6.527627 7.658679 
1 1 1  -31   23   27 o   20.530   5.3542   0.0000   0.0000  ?   ?    5.4159   2.2211  ?   ?    20.530   5.3542      ?      ? 
1 1 1  -31   24    1 o   11.642   3.4858   0.1215   1.0275  -1.1520   2.3777   1.0906   1.8094   10.839   4.9392   12.444   4.9200 -1.604532 6.971533 
1 1 1  -31   24    2 o   16.617   3.7726   2.5632   1.1835  -0.1874   2.5498   4.9459   2.2088   12.288   5.3973   20.946   5.2724 -8.658393 7.545142 
1 1 1  -31   24    3 o   44.697   1.9942   20.384   1.2536   23.796   2.6911   17.409   2.3470   48.193   2.7920   41.201   2.8482 6.991795 3.988396 
1 1 1  -31   24    4 o   27.272   2.9697   7.9867   1.0711   7.6431   2.4945   8.2452   1.8770   26.317   4.9217   28.227   3.3248 -1.910381 5.939497 
1 1 1  -31   24    5 o   56.764   2.4607   32.436   1.3862   35.727   5.3514   31.285   1.8708   57.843   4.6258   55.685   1.6799 2.158680 4.921354 
1 1 1  -31   24    6 o   17.237   3.7031   2.9825   1.0449  -0.6758   3.8031   4.3684   1.4408   14.296   6.4106   20.177   3.7090 -5.881679 7.406195 
1 1 1  -31   24    7 o   15.404   3.4080   2.4320   0.8816   0.7588   2.4238   3.3884   1.3855   13.181   5.5059   17.628   4.0177 -4.447677 6.815987 
1 1 1  -31   24    8 o   29.232   3.8076   8.4876   1.0584   11.990   4.4206   7.3851   1.3916   31.584   7.1617   26.880   2.5886 4.704565 7.615149 
1 1 1  -31   24    9 o   19.166   3.5693   3.8565   0.8977   5.5480   2.5713   2.9491   1.3793   21.946   5.7783   16.386   4.1916 5.559370 7.138518 
1 1 1  -31   24   10 o   34.857   2.4930   12.150   1.0074   14.239   3.2686   11.219   1.4561   36.493   4.4784   33.221   2.1916 3.272202 4.985927 
1 1 1  -31   24   11 o   24.545   4.1124   6.4968   0.9765   7.5018   4.3100   6.2024   1.2626   24.471   7.8149   24.618   2.5643 -0.1472054 8.224872 
1 1 1  -31   24   12 o   58.499   3.0345   36.890   1.6971   35.583   6.4911   37.352   2.2979   56.284   5.7665   60.715   1.8923 -4.431458 6.069013 
1 1 1  -31   24   13 o   20.975   3.1864   5.1272   0.8742   3.4560   2.2610   6.1809   1.4254   17.492   5.6677   24.459   2.9139 -6.966240 6.372874 
1 1 1  -31   24   14 o   31.343   2.1248   10.510   0.8881   8.1777   1.9907   12.389   1.6036   27.869   3.5715   34.818   2.3028 -6.948944 4.249550 
1 1 1  -31   24   15 o   23.438   2.7785   5.9287   0.9023   6.1686   1.8186   5.6924   1.7910   24.106   3.7721   22.770   4.0805 1.336250 5.556926 
1 1 1  -31   24   16 f   26.177   2.6736   6.9326   0.9110   11.440   2.4084   4.1902   1.4653   32.832   3.6678   19.521   3.8911 13.31089 5.347250 
1 1 1  -31   24   17 o   38.455   1.9646   15.511   1.0392   13.830   2.2917   16.905   1.9016   36.328   3.1542   40.582   2.3429 -4.254757 3.929142 
1 1 1  -31   24   18 o   34.805   2.3758   12.794   1.0904   12.564   2.7371   12.945   1.8125   34.174   4.0047   35.436   2.5574 -1.261597 4.751605 
1 1 1  -31   24   19 o   8.7768   2.7706  -0.4535   0.7135  -1.0322   1.4746   0.0891   1.3824   8.1537   3.7816   9.3999   4.0501 -1.246254 5.541106 
1 1 1  -31   24   20 o   28.482   2.8542   8.8548   1.0713   13.256   2.4484   5.4313   1.9046   35.210   3.4768   21.754   4.5274 13.45628 5.708433 
1 1 1  -31   24   21 o   7.8764   2.6046  -1.5679   0.7607  -3.0167   1.6435  -0.3195   1.4162   6.9421   3.4166   8.8106   3.9323 -1.868439 5.209242 
1 1 1  -31   24   22 o   9.7397   3.1334  -0.8941   0.9742  -2.0644   1.9907   0.2273   1.9077   8.6400   4.1282   10.839   4.7151 -2.199486 6.266877 
1 1 1  -31   24   23 f   15.422   3.5584   2.8022   0.9420   3.7571   1.7572   1.6988   2.0306   17.619   4.8402   13.224   5.2173 4.394841 7.116705 
1 1 1  -31   24   24 o   12.076   3.6751   0.6783   1.1031   1.1213   2.5928   0.3502   1.9200   13.176   5.6076   10.977   4.7518 2.198976 7.350150 
1 1 1  -31   24   25 f   28.641   2.6230   8.9254   1.0446   7.1086   1.8340   11.330   2.4269   25.391   3.6115   31.892   3.8049 -6.500959 5.245982 
1 1 1  -31   24   26 o   21.714   3.7910   6.0190   1.1697   4.9275   2.3347   7.1147   2.3439   19.388   5.6671   24.040   5.0369 -4.651974 7.581978 
1 1 1  -31   24   27 f   8.0185   3.7776   0.0000   0.0000  ?   ?   -1.2595   1.5882  ?   ?    8.0185   3.7776      ?      ? 
1 1 1  -31   25    1 o   69.038   1.6824   48.313   1.6068   50.743   3.7079   46.455   2.8355   70.417   2.6328   67.659   2.0954 2.757889 3.364862 
1 1 1  -31   25    2 o   29.757   2.6136   9.2405   1.0541   9.3696   2.5313   9.1484   1.8063   29.722   4.2584   29.792   3.0316 -0.7013321E-01 5.227248 
1 1 1  -31   25    3 o   24.829   3.0514   6.7103   1.0299   5.2685   2.0613   8.1500   2.0582   21.735   4.8642   27.923   3.6856 -6.187445 6.102798 
1 1 1  -31   25    4 o   34.413   3.3979   11.929   1.5015   16.629   4.3653   9.4648   2.2886   38.780   5.6283   30.046   3.8085 8.733471 6.795813 
1 1 1  -31   25    5 o   27.969   2.9839   8.3510   0.9939   8.5064   2.8262   8.2667   1.5329   27.530   5.3230   28.407   2.6981 -0.8772354 5.967744 
1 1 1  -31   25    6 o   51.999   2.4136   24.970   1.2235   35.472   5.1947   21.734   1.6005   57.611   4.5085   46.387   1.7252 11.22394 4.827250 
1 1 1  -31   25    7 o   9.9954   3.1398  -0.3632   0.8138  -1.8678   2.5375   0.3471   1.1981   10.554   4.9201   9.4371   3.9020 1.116664 6.279552 
1 1 1  -31   25    8 o   25.256   3.9826   6.8171   0.9664   7.9810   4.1195   6.4604   1.2626   25.370   7.5591   25.143   2.5108 0.2267780 7.965164 
1 1 1  -31   25    9 o   36.485   3.2557   13.608   1.1814   15.950   4.5865   12.795   1.5913   37.517   6.1125   35.453   2.2442 2.064041 6.511492 
1 1 1  -31   25   10 o   26.551   4.0729   8.4011   1.0062   7.0226   4.3192   8.8197   1.3117   23.672   7.8351   29.431   2.2285 -5.759027 8.145869 
1 1 1  -31   25   11 o   17.568   3.7268   3.3387   0.8906   3.1242   3.0228   3.4283   1.2626   17.369   6.4832   17.768   3.6774 -0.3991528 7.453516 
1 1 1  -31   25   12 o   20.140   3.0321   4.9307   1.0426  -4.2363   3.7110   8.5125   1.4500   11.469   5.5174   28.812   2.5163 -17.34227 6.064113 
1 1 1  -31   25   13 o   36.754   1.8523   13.689   0.9381   15.581   2.2364   12.322   1.6159   38.799   2.8820   34.708   2.3278 4.091240 3.704693 
1 1 1  -31   25   14 f   15.429   3.0482   2.3968   0.8647  -0.3564   1.9784   4.5343   1.5360   10.518   4.6728   20.341   3.9154 -9.822965 6.096303 
1 1 1  -31   25   15 o   10.648   3.0159   0.0982   0.7352   2.1228   1.7910  -1.3117   1.2472   14.242   5.0291   7.0535   3.3302 7.188569 6.031802 
1 1 1  -31   25   16 o   44.925   1.8062   20.488   1.1256   23.995   2.6388   17.879   1.9630   48.120   2.7419   41.731   2.3520 6.389816 3.612489 
1 1 1  -31   25   17 o   22.163   2.9705   5.4028   0.8868   6.1286   2.0029   4.8261   1.5913   23.393   4.4417   20.933   3.9454 2.460056 5.940948 
1 1 1  -31   25   18 f   40.099   2.0824   16.603   1.1118   17.768   2.8232   15.845   1.8340   40.933   3.4485   39.266   2.3354 1.667721 4.164859 
1 1 1  -31   25   19 o   29.874   2.2585   9.4706   0.9459   11.068   1.9261   7.9288   1.8586   32.471   2.9660   27.276   3.4069 5.194202 4.517069 
1 1 1  -31   25   20 o   19.118   3.6166   4.4464   1.0095   3.4038   2.5283   5.1395   1.6804   16.872   5.9735   21.365   4.0787 -4.493195 7.233150 
1 1 1  -31   25   21 o   29.787   2.4288   9.5043   1.0196   10.254   2.1780   8.8443   1.9169   30.828   3.5325   28.745   3.3343 2.082966 4.857612 
1 1 1  -31   25   22 o   50.536   2.0260   26.618   1.4242   31.734   3.3085   22.751   2.5006   54.563   3.0318   46.508   2.6883 8.054882 4.052061 
1 1 1  -31   25   23 o   13.130   3.5782   1.7022   0.9358   1.4715   1.7541   1.9661   2.0060   12.516   4.8713   13.744   5.2426 -1.227505 7.156382 
1 1 1  -31   25   24 o   49.799   2.0682   26.179   1.4421   32.032   3.1979   21.372   2.6266   54.828   2.9163   44.769   2.9334 10.05917 4.136424 
1 1 1  -31   25   25 o   32.133   2.3471   11.354   1.0421   9.6860   2.2057   12.847   1.9753   29.524   3.7354   34.742   2.8428 -5.217422 4.694155 
1 1 1  -31   25   26 o   16.569   5.3669   0.0000   0.0000  ?   ?    3.5420   2.0275  ?   ?    16.569   5.3669      ?      ? 
1 1 1  -31   26    1 o   16.892   3.6398   3.1571   0.9726   3.9598   1.9046   2.3194   1.9876   18.741   4.9910   15.043   5.2994 3.697598 7.279681 
1 1 1  -31   26    2 o   21.528   3.6470   5.1518   1.0795   6.4205   2.5129   4.1963   1.8924   23.736   5.4116   19.320   4.8905 4.416214 7.293985 
1 1 1  -31   26    3 o   31.438   2.4517   10.386   1.0716   9.3204   2.2886   11.323   2.0152   29.762   3.8449   33.113   3.0429 -3.350822 4.903315 
1 1 1  -31   26    4 o   54.422   2.8928   31.769   1.5093   30.339   5.7539   32.277   2.0459   52.357   5.4948   56.487   1.8110 -4.129620 5.785564 
1 1 1  -31   26    5 o   21.582   3.2802   4.7590   0.8574   6.8413   2.6450   3.7601   1.2687   24.451   5.5366   18.712   3.5194 5.739063 6.560481 
1 1 1  -31   26    6 o   26.643   4.0584   8.1649   0.9661   7.6831   4.3223   8.3036   1.2442   24.713   7.8193   28.574   2.1771 -3.860853 8.116757 
1 1 1  -31   26    7 o   14.644   4.0583   1.3958   0.8409   4.5251   3.6741   0.4669   1.0906   19.953   7.1873   9.3347   3.7714 10.61832 8.116684 
1 1 1  -31   26    8 o   24.315   3.3717   6.7271   0.9708   5.7784   2.8078   7.2284   1.4838   22.129   6.1349   26.501   2.7995 -4.371325 6.743494 
1 1 1  -31   26    9 o   22.020   3.8983   5.5409   0.9332   4.7892   3.8492   5.7815   1.2319   20.300   7.3522   23.739   2.5946 -3.439047 7.796557 
1 1 1  -31   26   10 o   12.874   3.7874   0.6150   1.0253  -1.9630   3.8953   1.5360   1.3916   13.242   6.1434   12.506   4.4314 0.7364769 7.574883 
1 1 1  -31   26   11 o   14.412   4.2132   1.4364   1.0101   2.1043   4.2609   1.2288   1.3240   17.187   7.2458   11.638   4.3013 5.549316 8.426308 
1 1 1  -31   26   12 o   43.614   2.6286   18.651   1.2141   24.072   4.5281   16.666   1.6589   46.768   4.8411   40.460   2.0500 6.307514 5.257236 
1 1 1  -31   26   13 o   9.5519   2.7493   0.4009   0.5948  -0.2028   1.4039   0.8448   1.0322   9.0647   3.9931   10.039   3.7803 -0.9745207 5.498656 
1 1 1  -31   26   14 o   22.829   2.7159   5.5857   0.8500   6.9120   1.8801   4.4913   1.5514   25.491   3.6877   20.167   3.9882 5.324230 5.431816 
1 1 1  -31   26   15 o   33.369   2.2021   11.304   1.0091   14.752   2.4791   8.9364   1.7019   37.432   3.3114   29.305   2.9038 8.127502 4.404263 
1 1 1  -31   26   16 o   14.950   3.4590   2.4730   0.8451   2.2702   1.7756   2.6573   1.6128   14.532   5.0194   15.369   4.7606 -0.8370485 6.917952 
1 1 1  -31   26   17 o   42.619   2.0726   18.765   1.1620   19.882   3.0106   18.063   1.8924   43.276   3.4783   41.961   2.2549 1.314751 4.145264 
1 1 1  -31   26   18 o   28.960   2.2072   8.8607   0.8664   12.850   1.9108   5.5511   1.5852   35.122   2.7202   22.797   3.4766 12.32519 4.414343 
1 1 1  -31   26   19 o   11.365   3.2978   0.4107   0.9266  -1.1704   1.9999   1.7756   1.7265   9.5083   4.4076   13.222   4.9067 -3.713369 6.595625 
1 1 1  -31   26   20 o   17.858   3.6351   3.8390   0.9884   2.9583   1.9814   4.7155   1.9722   15.838   5.3068   19.878   4.9692 -4.040101 7.270165 
1 1 1  -31   26   21 o   19.451   3.6585   4.5897   1.0380   6.3007   2.2948   3.1764   1.8954   22.734   5.1634   16.169   5.1844 6.565630 7.317014 
1 1 1  -31   26   22 o   28.035   2.9677   8.5911   1.1352   10.537   2.8170   7.2776   1.9016   30.277   4.6521   25.794   3.6861 4.482859 5.935441 
1 1 1  -31   26   23 o   30.185   2.6007   10.030   1.1090   9.6000   2.2272   10.457   2.2088   29.462   3.7798   30.907   3.5733 -1.444862 5.201421 
1 1 1  -31   26   24 o   27.201   3.2903   8.7167   1.2235   8.8996   2.6665   8.5617   2.2610   26.926   5.1358   27.477   4.1144 -0.5508728 6.580601 
1 1 1  -31   26   25 o   14.282   5.4502   0.0000   0.0000  ?   ?    2.3562   2.1688  ?   ?    14.282   5.4502      ?      ? 
1 1 1  -31   27    1 o   36.848   2.3668   14.198   1.2206   13.732   2.6235   14.604   2.2825   36.146   3.6290   37.550   3.0393 -1.403625 4.733593 
1 1 1  -31   27    2 o   13.358   3.6729   1.4600   0.9709   1.4438   2.3347   1.4715   1.6620   13.901   5.5586   12.815   4.8025 1.085438 7.345893 
1 1 1  -31   27    3 o   45.645   3.0357   20.412   1.6087   28.441   5.4497   17.050   2.2825   50.604   5.3846   40.685   2.8051 9.919353 6.071473 
1 1 1  -31   27    4 o   17.447   4.1193   3.0645   0.9600   3.1089   4.0059   3.0505   1.2626   18.202   7.2801   16.692   3.8567 1.510178 8.238582 
1 1 1  -31   27    5 o   25.839   4.2079   7.2449   1.0866   8.7583   4.5097   6.7645   1.4316   26.050   7.9388   25.627   2.7931 0.4234619 8.415805 
1 1 1  -31   27    6 f   14.497   3.7522   1.9467   0.8526   2.4422   2.8846   1.7388   1.2104   16.157   6.2553   12.836   4.1456 3.321356 7.504358 
1 1 1  -31   27    7 o   14.615   3.5317   1.9131   0.8459  -0.4270   3.3608   2.7003   1.1305   13.503   6.0413   15.727   3.6596 -2.223812 7.063303 
1 1 1  -31   27    8 o   15.838   3.9792   2.3128   0.9098   1.1581   4.1626   2.6358   1.1643   16.183   7.0010   15.493   3.7846 0.6894464 7.958439 
1 1 1  -31   27    9 o   27.725   3.6529   9.1479   1.0182   7.4312   3.5451   9.8396   1.4285   24.424   6.9337   31.026   2.3021 -6.601566 7.305846 
1 1 1  -31   27   10 o   18.728   3.8265   3.8596   0.9656   4.8538   2.8785   3.3577   1.4531   20.107   6.3830   17.348   4.2219 2.758663 7.652944 
1 1 1  -31   27   11 o   14.358   4.5049   0.0979   1.7119   1.8340   4.3346  -1.0353   2.8293   16.898   7.2228   11.818   5.3860 5.079397 9.009891 
1 1 1  -31   27   12 o   23.290   2.5113   5.9186   0.7706   4.9306   1.7080   6.7307   1.4039   21.073   4.2016   25.507   2.7520 -4.434113 5.022672 
1 1 1  -31   27   13 o   26.895   2.8803   8.0139   0.9190   7.4097   2.5283   8.3589   1.4438   25.313   5.1727   28.477   2.5351 -3.163631 5.760526 
1 1 1  -31   27   14 o   27.659   2.5109   7.7211   0.9379   11.726   2.4084   5.1671   1.5360   33.215   3.6255   22.102   3.4747 11.11295 5.021773 
1 1 1  -31   27   15 o   17.148   3.6218   3.3912   0.9644   2.6450   2.2579   3.9475   1.6835   15.669   5.6353   18.628   4.5512 -2.959091 7.243636 
1 1 1  -31   27   16 o   10.243   2.7954   0.0098   0.7094  -2.0705   1.4746   1.9384   1.3670   7.1231   3.4391   13.362   4.4079 -6.239064 5.590817 
1 1 1  -31   27   17 o   37.627   2.0655   14.294   1.0558   18.782   2.6880   11.391   1.7388   42.143   3.1892   33.111   2.6256 9.031868 4.130952 
1 1 1  -31   27   18 o   16.907   3.4911   3.3528   0.8766   3.6864   1.9661   3.0843   1.5821   17.544   5.2210   16.271   4.6360 1.272253 6.982255 
1 1 1  -31   27   19 o   7.8835   2.7048  -1.9377   0.8063  -2.0429   2.2026  -1.8770   1.2718   9.2410   4.3918   6.5259   3.1584 2.715175 5.409542 
1 1 1  -31   27   20 o   31.921   2.3550   11.115   1.0281   9.6491   2.2641   12.334   1.8831   29.605   3.8238   34.237   2.7501 -4.632614 4.710045 
1 1 1  -31   27   21 o   15.670   3.7049   2.9096   0.9956   2.0644   2.3869   3.5144   1.7080   14.245   5.6450   17.095   4.7999 -2.850371 7.409781 
1 1 1  -31   27   22 o   25.354   2.7862   7.1432   0.9978   7.1086   2.0459   7.1762   1.9476   25.218   4.0565   25.490   3.8205 -0.2718506 5.572381 
1 1 1  -31   27   23 f   16.472   3.4205   2.9824   1.0277   6.0273   2.1350   0.1567   1.9814   22.205   4.9370   10.739   4.7356 11.46588 6.841004 
1 1 1  -31   27   24 f   29.850   3.4476   0.0000   0.0000  ?   ?    9.7690   2.0582  ?   ?    29.850   3.4476      ?      ? 
1 1 1  -31   27   25 o   18.962   5.2824   0.0000   0.0000  ?   ?    4.6725   2.0767  ?   ?    18.962   5.2824      ?      ? 
1 1 1  -31   28    1 o   24.020   3.2150   6.7801   0.9702   4.6356   2.4146   8.2207   1.6220   19.857   5.7501   28.184   2.8776 -8.327066 6.429947 
1 1 1  -31   28    2 o   11.531   3.3938   0.3664   0.9604  -0.7864   2.0275   1.4039   1.8248   10.166   4.6134   12.895   4.9787 -2.728403 6.787547 
1 1 1  -31   28    3 o   18.735   4.0413   3.3683   0.8530   6.3314   3.6280   2.4576   1.1151   22.507   7.1682   14.962   3.7343 7.545000 8.082577 
1 1 1  -31   28    4 o   35.748   2.4749   14.182   0.9803   11.354   2.9614   15.581   1.4653   32.308   4.5831   39.188   1.8696 -6.879887 4.949772 
1 1 1  -31   28    5 o   36.950   3.4513   14.792   1.0782   15.658   4.6141   14.527   1.4070   36.059   6.6476   37.841   1.8591 -1.782654 6.902607 
1 1 1  -31   28    6 o   11.285   3.5678   0.1106   0.8187  -1.2595   3.6710   0.5038   1.0537   13.301   6.0875   9.2688   3.7227 4.031919 7.135520 
1 1 1  -31   28    7 o   25.775   3.5379   7.5174   0.9724   7.2683   3.2963   7.6216   1.3793   24.314   6.6071   27.236   2.5322 -2.922197 7.075760 
1 1 1  -31   28    8 o   19.778   4.1987   3.9234   0.9250   6.5495   4.0243   3.1396   1.2012   22.615   7.5629   16.941   3.6494 5.673828 8.397359 
1 1 1  -31   28    9 o   32.564   3.5673   10.712   1.1238   14.921   4.5158   9.3174   1.4961   35.012   6.6884   30.117   2.4838 4.894905 7.134665 
1 1 1  -31   28   10 o   15.251   4.2309   1.9229   0.9152   3.9107   4.0827   1.3486   1.1796   18.853   7.4106   11.649   4.0847 7.203452 8.461761 
1 1 1  -31   28   11 f   19.884   3.9605   4.3728   0.9645   5.2838   3.5082   4.0274   1.3302   20.543   7.0593   19.225   3.5928 1.318172 7.920996 
1 1 1  -31   28   12 o   14.994   3.5115   2.4231   0.8622   1.7910   2.3255   2.7955   1.3701   14.222   5.5921   15.765   4.2488 -1.543209 7.023091 
1 1 1  -31   28   13 o   11.926   3.1313   1.2971   0.7075   1.0138   1.5575   1.5329   1.2964   11.569   4.5677   12.282   4.2844 -0.7134218 6.262587 
1 1 1  -31   28   14 o   18.625   3.2942   3.8896   0.8108   4.1871   2.2088   3.7171   1.2810   18.810   5.5166   18.440   3.6020 0.3701401 6.588403 
1 1 1  -31   28   15 o   12.258   3.3054   1.1878   0.7408   2.5283   2.0459   0.4270   1.1612   15.162   5.3731   9.3538   3.8515 5.808637 6.610888 
1 1 1  -31   28   16 o   21.622   3.3898   5.2985   0.9751   6.6017   2.4177   4.4175   1.6343   23.542   5.2675   19.702   4.2680 3.840561 6.779508 
1 1 1  -31   28   17 o   20.672   2.9437   4.7888   0.8242   5.8522   1.8401   3.9260   1.4930   22.758   4.2007   18.587   4.1250 4.171139 5.887414 
1 1 1  -31   28   18 o   24.545   2.8002   6.3703   0.9243   8.1715   2.4023   5.2439   1.5022   26.971   4.4535   22.120   3.3956 4.850563 5.600329 
1 1 1  -31   28   19 o   7.8816   2.6852  -1.5370   0.7531  -2.2395   2.2088  -1.1735   1.1428   9.0474   4.3289   6.7159   3.1783 2.331498 5.370386 
1 1 1  -31   28   20 o   25.945   2.6611   7.3905   0.9555   7.5418   2.1688   7.2714   1.7080   25.901   4.1868   25.990   3.2860 -0.8881760E-01 5.322282 
1 1 1  -31   28   21 o   34.529   2.5044   12.729   1.1901   15.019   2.8631   11.099   2.0367   36.853   3.8844   32.205   3.1621 4.648151 5.008775 
1 1 1  -31   28   22 o   13.329   3.5199   1.7761   0.9468   0.5837   1.9169   2.9399   1.8708   11.183   4.7924   15.475   5.1566 -4.292210 7.039717 
1 1 1  -31   28   23 o   21.678   3.7208   6.1557   1.1733   4.0643   2.9798   7.5141   1.9354   17.349   6.4447   26.007   3.7208 -8.657534 7.441657 
1 1 1  -31   28   24 o   26.923   3.8453   0.0000   0.0000  ?   ?    8.1838   2.0705  ?   ?    26.923   3.8453      ?      ? 
1 1 1  -31   29    1 o   12.907   3.7516   0.8221   1.1432   1.9200   2.2456  -0.3164   2.3286   14.404   5.5316   11.411   5.0695 2.993109 7.503195 
1 1 1  -31   29    2 o   24.462   3.5776   6.8798   1.1327   6.1778   2.9000   7.3298   1.8586   22.565   6.2264   26.358   3.5256 -3.792908 7.155244 
1 1 1  -31   29    3 o   15.761   4.0617   2.3282   0.8889   3.0689   3.7908   2.1012   1.1612   17.697   7.0804   13.826   3.9823 3.870627 8.123462 
1 1 1  -31   29    4 o   40.251   2.9429   15.529   1.0261   21.470   4.8783   13.947   1.2995   43.407   5.6192   37.095   1.7515 6.312401 5.885890 
1 1 1  -31   29    5 o   16.695   3.4969   3.0941   0.8529   1.8555   2.8201   3.6311   1.2227   15.076   6.0756   18.314   3.4642 -3.237419 6.993856 
1 1 1  -31   29    6 o   20.782   3.5010   5.5844   0.8923   1.1674   3.6925   6.9919   1.1766   15.417   6.6306   26.147   2.2500 -10.72967 7.001982 
1 1 1  -31   29    7 o   13.805   4.3910  -0.8523   1.6754   2.6511   4.3346  -3.0597   2.7310   17.623   7.3624   9.9880   4.7873 7.634823 8.781985 
1 1 1  -31   29    8 o   16.469   3.8187   2.7123   0.7927   4.0274   3.2010   2.2794   1.0537   18.556   6.7062   14.382   3.6545 4.174134 7.637299 
1 1 1  -31   29    9 o   11.898   3.9622  -1.1907   1.3545  -2.0275   4.5466  -0.8356   1.9292   14.013   6.5533   9.7826   4.4554 4.230513 7.924421 
1 1 1  -31   29   10 o   12.003   3.9960  -2.3698   1.6897  -4.7432   4.5066  -0.9462   2.7034   12.452   6.0123   11.554   5.2653 0.8985434 7.991915 
1 1 1  -31   29   11 o   22.121   4.6469   4.3835   1.0408   12.021   5.0842   2.4177   1.3087   29.524   8.2785   14.718   4.2239 14.80655 9.293768 
1 1 1  -31   29   12 o   23.996   2.4867   5.9634   0.8123   7.0287   2.0152   5.2439   1.3609   25.580   3.9390   22.411   3.0362 3.169037 4.973386 
1 1 1  -31   29   13 o   39.719   1.8363   16.085   0.9833   17.679   2.4545   15.019   1.6404   41.127   2.9841   38.311   2.1410 2.815929 3.672686 
1 1 1  -31   29   14 o   25.197   2.9608   6.8672   0.9002   7.6954   2.5805   6.4235   1.3824   25.572   5.2261   24.822   2.7847 0.7505589 5.921661 
1 1 1  -31   29   15 o   14.439   3.4675   2.1002   0.8527   3.8891   2.0890   0.8663   1.4408   17.967   5.3888   10.911   4.3652 7.055959 6.934967 
1 1 1  -31   29   16 o   23.653   3.2218   6.0064   0.9233   7.8920   2.7802   5.0688   1.3824   25.439   5.6149   21.867   3.1609 3.571867 6.443503 
1 1 1  -31   29   17 o   30.995   2.2125   10.137   0.9540   10.810   2.1658   9.6061   1.7050   31.741   3.4116   30.250   2.8181 1.491545 4.425021 
1 1 1  -31   29   18 f   10.053   3.1846  -0.0990   0.8245   0.4823   2.3132  -0.4209   1.2810   11.934   5.1916   8.1718   3.6898 3.761996 6.369235 
1 1 1  -31   29   19 o   7.6179   2.5129  -1.0040   0.6690  -1.2134   1.4193  -0.8172   1.2657   7.6509   3.5947   7.5850   3.5123 0.6597805E-01 5.025768 
1 1 1  -31   29   20 o   39.129   2.1593   16.126   1.0899   17.059   2.9123   15.569   1.7418   39.475   3.6887   38.783   2.2456 0.6925354 4.318503 
1 1 1  -31   29   21 f   21.524   3.6887   5.7935   1.0869   5.2623   2.8416   6.1225   1.7603   19.558   6.3551   23.490   3.7468 -3.932560 7.377377 
1 1 1  -31   29   22 o   19.063   3.0668   4.1424   0.9237   7.8336   2.0890   1.2165   1.6558   26.389   3.9580   11.737   4.6857 14.65200 6.133641 
1 1 1  -31   29   23 o   12.485   5.1566   0.0000   0.0000  ?   ?    1.3363   2.0890  ?   ?    12.485   5.1566      ?      ? 
1 1 1  -31   30    1 f   52.147   1.8210   27.715   1.3008   30.557   3.1273   25.691   2.2272   54.202   2.8849   50.093   2.2231 4.108543 3.642049 
1 1 1  -31   30    2 o   26.360   4.0142   6.5683   0.8088   11.606   4.6295   5.5019   0.9800   29.510   7.7458   23.209   2.1112 6.301647 8.028341 
1 1 1  -31   30    3 o   18.934   3.6786   3.9773   0.8841   3.9199   3.1519   3.9997   1.2288   18.326   6.6514   19.541   3.1442 -1.214567 7.357104 
1 1 1  -31   30    4 o   24.862   4.0014   8.0966   1.0083   4.7954   4.3592   9.0900   1.3117   19.920   7.6943   29.805   2.2006 -9.884937 8.002807 
1 1 1  -31   30    5 o   41.778   2.8168   17.871   1.0776   20.671   4.5711   17.007   1.4100   42.609   5.3641   40.948   1.7218 1.660885 5.633655 
1 1 1  -31   30    6 o   14.703   4.3154   0.8120   1.5769   3.5512   3.2932  -1.7050   3.0259   17.819   6.7405   11.586   5.3902 6.233618 8.630705 
1 1 1  -31   30    7 o   12.561   3.8094   0.4014   0.9410  -3.3946   4.7493   1.3394   1.1735   13.529   6.4386   11.592   4.0732 1.936053 7.618821 
1 1 1  -31   30    8 o   21.748   4.1521   5.4410   0.9680   5.0780   4.5619   5.5388   1.2288   20.346   7.8686   23.150   2.6540 -2.804125 8.304173 
1 1 1  -31   30    9 o   20.932   4.0116   5.1919   0.9721   3.2502   4.5251   5.7231   1.2380   18.323   7.5801   23.541   2.6294 -5.218405 8.023216 
1 1 1  -31   30   10 o   19.941   3.5745   4.3955   0.8506   4.7186   2.9891   4.2670   1.1889   19.641   6.5179   20.241   2.9367 -0.6007748 7.148941 
1 1 1  -31   30   11 o   15.226   3.7532   2.2981   0.8657   1.4438   3.4560   2.5835   1.1551   15.213   6.4743   15.240   3.7987 -0.2716827E-01 7.506467 
1 1 1  -31   30   12 o   24.474   2.6687   6.5661   0.8384   6.2454   2.0613   6.7860   1.4131   23.419   4.5637   25.529   2.7677 -2.109398 5.337407 
1 1 1  -31   30   13 o   18.074   3.6831   3.5138   0.8666   5.7170   2.7341   2.4914   1.2687   21.321   6.1007   14.827   4.1283 6.494287 7.366277 
1 1 1  -31   30   14 f   15.277   3.2671   2.6734   0.7542   2.6573   1.8033   2.6849   1.2964   15.203   5.0626   15.350   4.1311 -0.1473808 6.534187 
1 1 1  -31   30   15 o   23.618   2.7545   5.7723   0.7993   7.8428   2.3654   4.7155   1.2073   26.036   4.7160   21.199   2.8475 4.836843 5.508969 
1 1 1  -31   30   16 o   17.012   3.4185   3.3061   0.8596   4.9521   2.0552   2.1228   1.4776   20.284   5.0737   13.739   4.5827 6.545209 6.836980 
1 1 1  -31   30   17 o   25.698   2.9100   6.9514   0.9847   9.9410   2.7341   5.2685   1.5391   29.369   4.6546   22.026   3.4937 7.342884 5.819928 
1 1 1  -31   30   18 o   20.991   2.9865   5.0925   0.8533   4.8476   1.7818   5.3176   1.6374   20.307   4.5058   21.675   3.9210 -1.367918 5.972985 
1 1 1  -31   30   19 o   37.943   2.1602   15.036   1.1221   17.569   2.7371   13.277   1.9016   40.325   3.3939   35.561   2.6736 4.763794 4.320491 
1 1 1  -31   30   20 o   32.242   2.3999   11.148   1.0262   12.285   2.6358   10.423   1.6804   33.063   3.9860   31.422   2.6739 1.641279 4.799785 
1 1 1  -31   30   21 o   17.424   3.6062   3.7941   0.9883   2.5743   1.9999   4.9859   1.9538   14.694   5.3016   20.154   4.8900 -5.460329 7.212448 
1 1 1  -31   30   22 o   12.087   4.9579   0.0000   0.0000  ?   ?    1.2257   1.9169  ?   ?    12.087   4.9579      ?      ? 
1 1 1  -31   31    1 o   14.750   3.9116   2.0547   1.0218   1.5636   3.1949   2.2856   1.5022   15.107   6.3167   14.393   4.6154 0.7138453 7.823255 
1 1 1  -31   31    2 o   33.338   3.7474   10.785   1.0168   16.881   5.0719   9.2559   1.2718   36.568   7.1911   30.107   2.1121 6.460527 7.494837 
1 1 1  -31   31    3 o   16.332   4.7042   1.7899   1.4255   6.1563   4.6848  -0.1198   2.0490   21.715   8.0778   10.949   4.8234 10.76633 9.408339 
1 1 1  -31   31    4 o   25.607   3.5353   6.7491   0.8972   9.2314   3.5727   5.9167   1.1981   27.242   6.6143   23.973   2.4988 3.269257 7.070580 
1 1 1  -31   31    5 o   61.734   2.4671   37.361   1.4724   47.017   6.0641   34.265   1.9446   65.315   4.6422   58.152   1.6720 7.162582 4.934123 
1 1 1  -31   31    6 f   15.121   4.5657   1.1773   1.3834   4.3960   4.6172  -0.1997   1.9753   19.583   7.8225   10.659   4.7106 8.923942 9.131329 
1 1 1  -31   31    7 o   13.627   3.8803   1.4085   0.8174   1.6865   3.7202   1.3302   1.0476   15.865   6.7334   11.390   3.8586 4.474752 7.760631 
1 1 1  -31   31    8 o   21.305   3.9897   5.2188   0.8847   4.9183   4.1933   5.2992   1.1213   19.933   7.5867   22.677   2.4723 -2.743727 7.979369 
1 1 1  -31   31    9 o   11.867   3.9466  -1.3646   1.4093  -0.5345   4.1933  -1.7848   2.1228   14.396   6.5597   9.3384   4.3901 5.057502 7.893163 
1 1 1  -31   31   10 o   13.091   4.2321  -0.6227   1.6826  -0.5990   4.1318  -0.6390   2.8385   14.183   6.4774   11.999   5.4484 2.184158 8.464166 
1 1 1  -31   31   11 o   13.766   4.1559   1.2660   0.8498   2.9829   4.4452   0.8602   1.0506   17.500   7.3905   10.031   3.8035 7.469024 8.311818 
1 1 1  -31   31   12 f   9.0263   2.8144  -0.3475   0.6984  -1.9200   2.0367   0.4731   1.0629   8.9332   4.2349   9.1194   3.7081 -0.1862516 5.628829 
1 1 1  -31   31   13 o   9.0184   2.7189  -0.0505   0.6479  -1.0291   1.4285   0.7619   1.1858   7.9488   3.7002   10.088   3.9847 -2.139157 5.437793 
1 1 1  -31   31   14 o   16.218   3.3639   3.0604   0.8256   1.8063   2.5559   3.6587   1.2196   14.222   5.7622   18.214   3.4726 -3.992353 6.727731 
1 1 1  -31   31   15 o   9.1332   2.9304  -0.4947   0.6211   1.2319   2.1197  -1.2104   0.8786   12.694   5.2113   5.5725   2.6817 7.121294 5.860768 
1 1 1  -31   31   16 o   23.517   3.0564   5.9835   0.8687   7.8336   2.6081   5.0596   1.3025   25.229   5.3335   21.805   2.9867 3.423307 6.112808 
1 1 1  -31   31   17 o   28.559   2.8438   9.2081   1.0052   8.6999   2.5958   9.5293   1.6404   27.013   4.9926   30.106   2.7245 -3.092430 5.687591 
1 1 1  -31   31   18 o   25.383   2.6669   6.9936   0.8333   7.8152   2.3132   6.5311   1.3025   25.805   4.6521   24.961   2.6091 0.8434906 5.333799 
1 1 1  -31   31   19 o   19.792   3.8350   4.8149   1.0382   6.0365   2.7924   4.0919   1.6527   21.092   6.2083   18.493   4.5041 2.598831 7.670030 
1 1 1  -31   31   20 o   32.398   2.1794   10.684   0.9396   14.973   2.5436   8.1715   1.4899   36.994   3.4379   27.803   2.6795 9.191553 4.358707 
1 1 1  -31   31   21 f   19.195   4.8392   0.0000   0.0000  ?   ?    4.5527   1.8586  ?   ?    19.195   4.8392      ?      ? 
1 1 1  -31   32    1 f   24.191   4.1988   6.6404   0.8436   7.7937   4.6787   6.3867   1.0291   23.392   8.1412   24.989   2.0591 -1.597120 8.397595 
1 1 1  -31   32    2 o   16.317   4.0635   1.7418   1.4353   6.2792   3.0597  -2.2671   2.7034   22.251   6.4823   10.382   4.9020 11.86975 8.127086 
1 1 1  -31   32    3 o   29.651   3.9258   10.754   0.9508   9.3481   4.2394   11.161   1.2257   26.192   7.6302   33.110   1.8510 -6.918173 7.851547 
1 1 1  -31   32    4 o   28.106   4.1304   8.9197   0.9295   10.417   4.6571   8.5463   1.1612   27.284   8.0132   28.928   2.0071 -1.644587 8.260726 
1 1 1  -31   32    5 o   18.921   3.6494   3.6589   0.7502   5.7139   3.1058   3.0044   0.9892   21.155   6.6171   16.686   3.0799 4.469643 7.298701 
1 1 1  -31   32    6 o   21.936   3.9763   3.5781   0.7454   12.995   4.4083   1.6620   0.8970   31.565   7.1478   12.306   3.4859 19.25912 7.952569 
1 1 1  -31   32    7 o   25.909   4.2840   6.0469   0.7887   13.127   5.1640   4.7708   0.9308   30.251   8.2918   21.566   2.1580 8.685101 8.568012 
1 1 1  -31   32    8 o   24.139   4.1608   6.9468   0.8916   7.1301   4.6019   6.9028   1.1059   22.337   8.0439   25.941   2.1316 -3.604008 8.321551 
1 1 1  -31   32    9 o   14.040   4.3053   0.8823   1.5910   1.4131   3.1427   0.3379   3.2225   14.550   6.1824   13.530   5.9933 1.019429 8.610607 
1 1 1  -31   32   10 f   13.435   4.2502   0.1885   1.4996   2.0398   4.0427  -0.9032   2.3839   16.151   6.9419   10.719   4.9058 5.431921 8.500396 
1 1 1  -31   32   11 o   17.008   3.7903   2.6654   0.7360   6.5434   3.1703   1.4930   0.9585   22.304   6.6283   11.712   3.6785 10.59212 7.580572 
1 1 1  -31   32   12 o   28.082   2.1311   8.2023   0.7684   8.8504   2.0859   7.8244   1.2165   28.601   3.6465   27.562   2.2069 1.039692 4.262291 
1 1 1  -31   32   13 o   11.473   3.3437   0.8534   0.7137   1.9476   2.3777   0.3840   1.0199   14.183   5.6298   8.7632   3.6091 5.419626 6.687316 
1 1 1  -31   32   14 o   21.242   2.7617   4.9464   0.7722   6.3345   1.9231   4.0151   1.2902   23.489   4.2495   18.995   3.5284 4.494347 5.523355 
1 1 1  -31   32   15 o   9.7496   2.8438   0.3310   0.5722   1.7080   1.6742  -0.3840   0.8694   12.839   4.8184   6.6605   3.0218 6.178248 5.687563 
1 1 1  -31   32   16 o   23.275   3.1635   6.0584   0.8731   6.8659   2.6235   5.6555   1.3087   23.390   5.6610   23.159   2.8254 0.2301731 6.326912 
1 1 1  -31   32   17 o   35.668   2.0789   13.376   0.9830   14.288   2.5098   12.789   1.6159   36.248   3.4621   35.089   2.3025 1.158440 4.157818 
1 1 1  -31   32   18 o   12.270   3.4517   0.7534   0.8242   3.7816   2.5160  -0.7219   1.2257   17.014   5.9654   7.5266   3.4743 9.487204 6.903388 
1 1 1  -31   32   19 o   30.084   2.4877   9.6532   1.0298   12.915   2.5068   7.3789   1.7480   34.150   3.6702   26.019   3.3590 8.130724 4.975321 
1 1 1  -31   32   20 o   17.640   4.5170   0.0000   0.0000  ?   ?    3.7693   1.6005  ?   ?    17.640   4.5170      ?      ? 
1 1 1  -31   33    1 o   18.269   3.8060   3.6531   0.7920   3.7140   3.8308   3.6372   0.9984   17.856   7.1276   18.683   2.6720 -0.8267517 7.611931 
1 1 1  -31   33    2 o   13.004   3.9897   0.9943   0.7865   1.1674   4.5865   0.9585   0.9492   15.935   7.0953   10.072   3.6507 5.862824 7.979458 
1 1 1  -31   33    3 o   26.745   3.1733   6.5283   0.7277   11.818   3.5942   5.1855   0.9124   30.988   6.0141   22.503   2.0272 8.484446 6.346590 
1 1 1  -31   33    4 o   16.836   4.2726   2.5901   0.7457   5.2992   4.6571   2.0736   0.8878   19.954   7.8921   13.718   3.2762 6.236128 8.545151 
1 1 1  -31   33    5 o   26.249   4.1378   8.2620   0.8143   8.5402   4.6049   8.2022   0.9892   24.111   8.0901   28.388   1.7423 -4.276896 8.275563 
1 1 1  -31   33    6 o   26.925   3.3131   7.7398   0.6970   9.2928   3.4191   7.3421   0.8755   26.964   6.4231   26.886   1.6282 0.7703972E-01 6.626203 
1 1 1  -31   33    7 o   25.120   3.4833   6.5222   0.6801   8.9149   3.5420   5.9535   0.8417   26.057   6.7456   24.183   1.7404 1.873987 6.966519 
1 1 1  -31   33    8 o   19.258   4.6159   3.2430   0.7147   8.7306   5.5572   2.4330   0.8202   23.492   8.7862   15.024   2.8334 8.468513 9.231729 
1 1 1  -31   33    9 f   19.283   4.0176   4.1191   0.7173   3.9752   4.8507   4.1441   0.8417   18.476   7.7573   20.090   2.0949 -1.614628 8.035139 
1 1 1  -31   33   10 o   16.568   3.9646   2.7541   0.7365   2.9215   4.5558   2.7218   0.8786   17.254   7.3910   15.881   2.8714 1.372549 7.929131 
1 1 1  -31   33   11 o   9.8697   2.6713   0.6248   0.4846   1.8002   1.3916  -0.0031   0.7434   12.864   4.4436   6.8750   2.9662 5.989506 5.342690 
1 1 1  -31   33   12 o   24.702   3.0299   6.5449   0.7230   7.9135   2.8078   6.0703   0.9738   25.100   5.7190   24.304   2.0034 0.7958565 6.059734 
1 1 1  -31   33   13 o   17.614   2.9647   3.4361   0.6513   4.2609   1.9415   3.0198   0.9800   18.623   5.0752   16.605   3.0661 2.018429 5.929440 
1 1 1  -31   33   14 f   12.426   2.8291   1.2944   0.6990  -1.5206   2.1934   2.6112   1.0260   9.5731   4.4920   15.279   3.4405 -5.706001 5.658182 
1 1 1  -31   33   15 o   22.048   3.4676   5.8981   0.8648   5.2500   2.9368   6.1686   1.2257   19.789   6.4607   24.308   2.5213 -4.519356 6.935250 
1 1 1  -31   33   16 o   15.445   3.1793   2.8125   0.7143   2.5252   1.9876   2.9737   1.1151   14.663   5.2858   16.226   3.5344 -1.563118 6.358656 
1 1 1  -31   33   17 o   16.317   3.6052   3.0949   0.8214   4.2701   2.5160   2.5252   1.2196   17.926   5.9799   14.708   4.0288 3.218307 7.210423 
1 1 1  -31   33   18 o   26.937   2.8690   8.3222   0.8995   7.9688   2.5436   8.5156   1.3916   25.365   5.1931   28.509   2.4407 -3.144001 5.738083 
1 1 1  -31   33   19 o   9.6337   4.0518   0.0000   0.0000  ?   ?    0.4639   1.3271  ?   ?    9.6337   4.0518      ?      ? 
1 1 1  -31   34    1 o   34.246   2.8072   12.587   0.8682   13.339   3.6127   12.349   1.1428   33.640   5.3697   34.853   1.6394 -1.213112 5.614380 
1 1 1  -31   34    2 o   19.232   3.7889   4.4434   0.7378   2.0306   4.6909   4.8937   0.8755   16.610   7.3082   21.853   2.0032 -5.242990 7.577742 
1 1 1  -31   34    3 o   22.091   4.1768   4.8660   0.7031   8.5739   4.6141   4.1994   0.8294   23.948   8.0982   20.233   2.0497 3.715260 8.353553 
1 1 1  -31   34    4 o   15.946   3.3592   2.7384   0.6201   1.0199   3.5205   3.1058   0.7526   14.518   6.3597   17.374   2.1659 -2.856521 6.718375 
1 1 1  -31   34    5 o   22.581   4.1555   5.0420   0.6204   8.8228   4.6541   4.4605   0.7158   24.231   8.1331   20.932   1.7098 3.299065 8.310916 
1 1 1  -31   34    6 o   26.787   3.8136   6.8216   0.5811   11.790   4.3930   6.0641   0.6697   29.091   7.5036   24.483   1.3677 4.607464 7.627194 
1 1 1  -31   34    7 o   9.7063   3.3175  -0.0413   0.4405  -3.3546   4.4851   0.3195   0.4884   12.744   6.1146   6.6689   2.5757 6.074689 6.634915 
1 1 1  -31   34    8 o   26.641   3.6961   8.3278   0.4838   8.5186   3.8707   8.3005   0.5530   24.558   7.3293   28.725   0.9625 -4.166788 7.392191 
1 1 1  -31   34    9 o   15.032   4.3892   1.3481   1.6113   4.7432   3.5389  -1.4899   2.9583   18.787   7.0144   11.277   5.2780 7.510242 8.778351 
1 1 1  -31   34   10 o   24.350   5.0905   8.1498   1.7959   5.9167   2.9491   11.628   4.5926   20.936   6.4279   27.763   7.8952 -6.827053 10.18095 
1 1 1  -31   34   11 o   26.101   2.4673   6.1579   0.4439   9.7505   2.7771   5.4743   0.5284   28.913   4.8025   23.289   1.1344 5.623482 4.934669 
1 1 1  -31   34   12 o   37.518   1.7439   14.363   0.6140   15.292   2.4975   14.061   0.8141   37.692   3.3131   37.343   1.0900 0.3488007 3.487773 
1 1 1  -31   34   13 o   16.115   3.3010   2.3871   0.5438   5.1640   2.5498   1.6343   0.6912   20.015   5.9435   12.215   2.8740 7.799591 6.601939 
1 1 1  -31   34   14 o   16.188   3.1852   2.6628   0.5834   4.5343   2.2856   2.0214   0.7834   18.828   5.6346   13.548   2.9720 5.279281 6.370377 
1 1 1  -31   34   15 f   15.181   3.2250   2.3990   0.6588   4.6510   2.0920   1.3640   0.9615   19.189   5.2855   11.173   3.6968 8.015777 6.450045 
1 1 1  -31   34   16 o   7.9921   2.7123  -0.8825   0.6249  -0.8847   2.2026  -0.8817   0.8724   10.072   4.6523   5.9123   2.7896 4.159524 5.424535 
1 1 1  -31   34   17 o   13.513   3.4993   1.8986   0.7909   3.3761   2.2825   1.1151   1.2104   16.240   5.6831   10.787   4.0847 5.452517 6.998692 
1 1 1  -31   34   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -31   35    1 o   30.271   4.2357   12.571   0.8424   9.7567   4.9091   13.154   1.0168   24.525   8.3530   36.017   1.4116 -11.49166 8.471407 
1 1 1  -31   35    2 o   19.616   3.7629   3.8261   0.6061   6.5741   3.6956   3.2870   0.7250   21.355   7.2475   17.876   2.0278 3.478682 7.525792 
1 1 1  -31   35    3 o   18.977   3.6641   4.2914   0.5381   3.2287   4.1841   4.4483   0.6175   17.021   7.1782   20.934   1.4748 -3.913061 7.328144 
1 1 1  -31   35    4 o   18.963   5.5912   4.8919   2.4976   5.3176   4.4483   4.3469   5.6955   19.340   7.6928   18.586   8.1157 0.7538280 11.18232 
1 1 1  -31   35    5 o   12.667   4.2823  -3.0265   2.1940  -4.9490   4.5404  -1.2288   4.2455   11.903   5.8096   13.432   6.2930 -1.528522 8.564657 
1 1 1  -31   35    6 o   19.597   5.5519   5.4098   2.1917   3.3700   3.5543   8.6907   5.7170   16.802   6.8003   22.391   8.7779 -5.589287 11.10380 
1 1 1  -31   35    7 o   23.005   5.7130   8.3866   2.5973   11.913   4.7770   4.1841   5.6924   27.713   8.1081   18.298   8.0505 9.415140 11.42596 
1 1 1  -31   35    8 o   17.065   5.2099   3.1338   2.3198   2.2272   4.8015   3.9813   4.4882   16.366   7.2742   17.765   7.4605 -1.399504 10.41986 
1 1 1  -31   35    9 o   34.453   6.1721   18.694   2.9915   18.014   5.4620   19.516   6.6140   35.025   7.9738   33.882   9.4233 1.142841 12.34424 
1 1 1  -31   35   10 o   20.337   5.8293   5.9894   2.7605   8.7122   5.2378   2.9553   5.8368   23.005   8.5445   17.669   7.9320 5.336266 11.65870 
1 1 1  -31   35   11 o   11.879   5.0654   0.7066   2.1228   0.7066   2.1228  ?   ?    11.879   5.0654  ?   ?       ?      ? 
1 1 1  -31   35   12 o   21.176   6.1597   5.9689   2.7648   5.9689   2.7648  ?   ?    21.176   6.1597  ?   ?       ?      ? 
1 1 1  -31   35   13 o   32.557   3.3308   11.514   2.1688   11.514   2.1688  ?   ?    32.557   3.3308  ?   ?       ?      ? 
1 1 1  -31   35   14 o   23.479   4.5590   6.5434   2.0644   6.5434   2.0644  ?   ?    23.479   4.5590  ?   ?       ?      ? 
1 1 1  -31   35   15 o   18.710   5.9382   4.6756   2.4914   4.6756   2.4914  ?   ?    18.710   5.9382  ?   ?       ?      ? 
1 1 1  -31   35   16 o   16.795   5.4569   3.6311   2.0951   3.6311   2.0951  ?   ?    16.795   5.4569  ?   ?       ?      ? 
1 1 1  -31   35   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -31   36    1 o   17.724   3.9196   3.0773   0.4961   4.5711   4.6049   2.8969   0.5560   18.585   7.6640   16.864   1.6486 1.720623 7.839290 
1 1 1  -31   36    2 o   22.250   5.8546   7.8893   2.4620   8.8965   5.1517   6.9673   4.7155   23.268   8.4979   21.231   8.0556 2.037216 11.70928 
1 1 1  -31   36    3 o   45.455   4.3758   25.629   2.7276   22.174   4.6510   30.530   6.5956   42.937   5.4160   47.972   6.8744 -5.034885 8.751596 
1 1 1  -31   36    4 o   20.623   5.6732   6.3565   2.2825   5.3668   3.7509   7.8950   5.8307   19.552   7.2370   21.695   8.7389 -2.143135 11.34649 
1 1 1  -31   36    5 o   23.957   6.2136   9.7658   2.7769   9.7812   4.7770   9.7444   6.6324   24.883   8.2398   23.032   9.3026 1.851734 12.42712 
1 1 1  -31   36    6 o   30.241   5.5365   13.604   2.4856   9.5416   4.8630   17.851   5.0842   24.472   8.3137   36.010   7.3139 -11.53763 11.07297 
1 1 1  -31   36    7 o   17.029   5.1596   1.4512   2.5555   6.1501   4.5742  -4.4974   5.7907   20.339   7.8765   13.720   6.6670 6.618451 10.31927 
1 1 1  -31   36    8 o   33.659   5.6495   17.051   2.7215   18.960   4.8568   14.617   6.1901   38.548   6.2998   28.770   9.3797 9.777185 11.29895 
1 1 1  -31   36    9 o   19.549   5.1143   5.4038   1.9307   7.0349   3.8431   3.7571   3.8799   21.771   7.3906   17.326   7.0712 4.445431 10.22857 
1 1 1  -31   36   10 o   32.269   4.7045   14.146   2.1170   10.632   4.1380   17.827   4.3346   26.780   7.4554   37.759   5.7399 -10.97901 9.409015 
1 1 1  -31   36   11 o   19.255   5.8942   4.9152   2.4822   4.9152   2.4822  ?   ?    19.255   5.8942  ?   ?       ?      ? 
1 1 1  -31   36   12 o   17.050   5.2115   3.6557   1.9415   3.6557   1.9415  ?   ?    17.050   5.2115  ?   ?       ?      ? 
1 1 1  -31   36   13 o   18.433   5.8036   4.4851   2.3839   4.4851   2.3839  ?   ?    18.433   5.8036  ?   ?       ?      ? 
1 1 1  -31   36   14 o   13.302   5.4593   1.6497   2.3255   1.6497   2.3255  ?   ?    13.302   5.4593  ?   ?       ?      ? 
1 1 1  -31   36   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -31   37    1 o   23.456   5.8618   8.9245   2.2913   7.0072   3.6772   12.094   6.0795   21.698   7.2293   25.215   9.2292 -3.517107 11.72354 
1 1 1  -31   37    2 o   11.898   4.0796  -3.7696   2.0227  -1.4008   3.0474  -8.4449   6.0150   11.375   5.3299   12.420   6.1778 -1.044791 8.159188 
1 1 1  -31   37    3 o   14.695   4.6766   0.1955   2.1754  -3.2195   4.7309   3.1027   4.0274   12.826   6.1845   16.564   7.0168 -3.738232 9.353230 
1 1 1  -31   37    4 o   27.054   5.1323   11.033   2.8096   20.054   5.1640   0.2673   6.1624   38.185   7.0249   15.923   7.4841 22.26122 10.26454 
1 1 1  -31   37    5 o   11.869   4.0434  -4.9430   2.1625  -0.6298   3.5205 -11.8118   5.6064   12.715   5.8763   11.024   5.5557 1.690584 8.086826 
1 1 1  -31   37    6 o   23.065   5.1389   8.1013   2.3214   11.538   3.8062   2.7279   5.9505   29.018   6.6906   17.113   7.8020 11.90572 10.27790 
1 1 1  -31   37    7 o   21.761   5.6677   7.6634   2.3157   10.494   5.0596   5.2746   4.2701   24.675   8.4778   18.848   7.5246 5.826525 11.33547 
1 1 1  -31   37    8 o   13.554   4.6016  -2.7520   2.5867  -0.6144   4.6111  -5.4835   5.8921   13.976   6.5500   13.133   6.4651 0.8437719 9.203218 
1 1 1  -31   37    9 o   25.854   6.3507   12.163   2.7832   10.092   4.8415   14.964   6.5464   24.386   8.2953   27.321   9.6183 -2.934427 12.70133 
1 1 1  -31   37   10 o   20.859   5.4007   5.5388   2.2702   5.5388   2.2702  ?   ?    20.859   5.4007  ?   ?       ?      ? 
1 1 1  -31   37   11 o   21.447   5.8941   6.1041   2.6051   6.1041   2.6051  ?   ?    21.447   5.8941  ?   ?       ?      ? 
1 1 1  -31   37   12 o   8.2326   3.9761  -2.3624   1.9753  -2.3624   1.9753  ?   ?    8.2326   3.9761  ?   ?       ?      ? 
1 1 1  -31   37   13 o   9.6624   4.4490  -0.7342   1.9937  -0.7342   1.9937  ?   ?    9.6624   4.4490  ?   ?       ?      ? 
1 1 1  -31   37   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -31   38    1 o   21.877   5.9662   8.5094   2.6640   8.9487   4.6909   7.9319   6.1655   23.025   8.1383   20.729   8.7265 2.295883 11.93247 
1 1 1  -31   38    2 o   24.793   5.8547   10.671   2.7091   14.383   5.0534   6.3805   5.8399   30.042   8.1885   19.545   8.3700 10.49669 11.70930 
1 1 1  -31   38    3 o   39.036   5.2377   22.372   2.6755   26.226   4.7708   17.452   6.0918   46.597   5.1192   31.475   9.1393 15.12210 10.47540 
1 1 1  -31   38    4 o   17.018   5.3374   3.2630   2.5636   4.1441   5.1149   2.3777   5.1395   17.691   7.7083   16.344   7.3846 1.347445 10.67476 
1 1 1  -31   38    5 o   30.192   5.6757   14.257   2.4775   11.947   4.7063   16.825   5.2316   27.298   8.0675   33.086   7.9855 -5.788395 11.35135 
1 1 1  -31   38    6 o   17.353   5.5450   3.4193   2.8564   3.4683   4.8323   3.3485   6.9857   17.038   7.4573   17.668   8.2083 -0.6296787 11.09000 
1 1 1  -31   38    7 o   19.518   5.6746   5.6566   2.8000   8.8965   4.9582   1.4531   6.4328   22.597   8.3285   16.439   7.7098 6.157745 11.34923 
1 1 1  -31   38    8 o   15.998   4.6846   2.7450   1.7792   0.7188   3.3577   5.0289   3.7847   13.490   6.0370   18.506   7.1650 -5.015637 9.369281 
1 1 1  -31   38    9 o   26.299   4.9326   10.145   1.9347   13.213   3.9782   7.2407   3.7663   30.964   6.6175   21.634   7.3164 9.329584 9.865156 
1 1 1  -31   38   10 o   20.758   5.4983   5.6003   2.3194   5.6003   2.3194  ?   ?    20.758   5.4983  ?   ?       ?      ? 
1 1 1  -31   38   11 o   18.297   5.6626   4.4790   2.2825   4.4790   2.2825  ?   ?    18.297   5.6626  ?   ?       ?      ? 
1 1 1  -31   39    1 o   16.847   5.1831   2.9635   1.9862  -0.2458   2.9798   9.3788   5.9566   12.020   5.4943   21.673   8.7904 -9.653552 10.36621 
1 1 1  -31   39    2 o   18.464   5.5591   5.2159   2.4953   3.1150   4.4298   7.9258   5.7139   16.356   7.1497   20.572   8.5146 -4.215481 11.11828 
1 1 1  -31   39    3 o   18.061   5.5622   3.7229   2.6233  -1.3609   4.4298   11.105   6.4328   13.181   6.2472   22.940   9.2045 -9.758520 11.12431 
1 1 1  -31   39    4 o   19.765   5.8210   6.4896   2.6153   3.2563   4.4820   11.019   6.2792   16.509   7.2042   23.021   9.1453 -6.511423 11.64207 
1 1 1  -31   39    5 o   18.745   5.1416   5.3749   1.9384   4.7339   3.6004   6.1225   4.1994   17.985   6.9832   19.506   7.5484 -1.520935 10.28313 
1 1 1  -31   39    6 o   20.541   5.3287   6.5668   2.2944   10.669   4.4882   2.2764   4.6940   25.345   7.9599   15.737   7.0866 9.608216 10.65743 
1 1 1  -31   39    7 o   23.201   6.0176   10.093   2.6082   8.2698   5.0258   12.061   5.4221   21.220   8.2482   25.183   8.7642 -3.963541 12.03514 
1 1 1  -31   39    8 o   16.598   5.1658   2.7215   2.5060   6.9089   5.0196  -1.4531   5.0043   19.628   8.0322   13.569   6.4981 6.058548 10.33155 
1 1 1  -30    0    1 o   6.5489   4.3848  -0.4209   1.5391  -0.4209   1.5391  -0.4209   1.5391   6.5489   4.3848   6.5489   4.3848 0.000000 0.000000 
1 1 1  -30    0    2 o   64.830   2.1709   42.277   2.8078   42.277   2.8078   42.277   2.8078   64.830   2.1709   64.830   2.1709 0.000000 0.000000 
1 1 1  -30    0    3 o   52.281   2.2388   27.556   2.3316   27.556   2.3316   27.556   2.3316   52.281   2.2388   52.281   2.2388 0.000000 0.000000 
1 1 1  -30    0    4 o   23.251   3.9947   5.8460   1.7080   5.8460   1.7080   5.8460   1.7080   23.251   3.9947   23.251   3.9947 0.000000 0.000000 
1 1 1  -30    0    5 o  118.775   2.2079  141.594   5.2408  141.594   5.2408  141.594   5.2408  118.775   2.2079  118.775   2.2079 0.000000 0.000000 
1 1 1  -30    0    6 o   34.471   3.3278   12.282   2.2548   12.282   2.2548   12.282   2.2548   34.471   3.3278   34.471   3.3278 0.000000 0.000000 
1 1 1  -30    0    7 o  102.543   2.3875  105.658   4.8906  105.658   4.8906  105.658   4.8906  102.543   2.3875  102.543   2.3875 0.000000 0.000000 
1 1 1  -30    0    8 o   65.520   2.2281   43.198   2.9123   43.198   2.9123   43.198   2.9123   65.520   2.2281   65.520   2.2281 0.000000 0.000000 
1 1 1  -30    0    9 o   42.361   2.2101   18.140   1.8616   18.140   1.8616   18.140   1.8616   42.361   2.2101   42.361   2.2101 0.000000 0.000000 
1 1 1  -30    0   10 o   98.893   2.1503   98.196   4.2486   98.196   4.2486   98.196   4.2486   98.893   2.1503   98.893   2.1503 0.000000 0.000000 
1 1 1  -30    0   11 o   63.194   2.1737   40.188   2.7402   40.188   2.7402   40.188   2.7402   63.194   2.1737   63.194   2.1737 0.000000 0.000000 
1 1 1  -30    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -30    0   13 o   55.891   1.8070   31.405   2.0152   31.405   2.0152   31.405   2.0152   55.891   1.8070   55.891   1.8070 0.000000 0.000000 
1 1 1  -30    0   14 o   8.9319   5.4723   0.7772   1.8309   0.7772   1.8309   0.7772   1.8309   8.9319   5.4723   8.9319   5.4723 0.000000 0.000000 
1 1 1  -30    0   15 o   33.719   3.2775   11.778   2.1719   11.778   2.1719   11.778   2.1719   33.719   3.2775   33.719   3.2775 0.000000 0.000000 
1 1 1  -30    0   16 o   25.836   2.9556   6.9796   1.4930   6.9796   1.4930   6.9796   1.4930   25.836   2.9556   25.836   2.9556 0.000000 0.000000 
1 1 1  -30    0   17 o   16.076   6.4319   3.6741   1.9968   3.6741   1.9968   3.6741   1.9968   16.076   6.4319   16.076   6.4319 0.000000 0.000000 
1 1 1  -30    0   18 o   82.175   2.1078   67.956   3.4591   67.956   3.4591   67.956   3.4591   82.175   2.1078   82.175   2.1078 0.000000 0.000000 
1 1 1  -30    0   19 o   8.8257   5.5278   0.6113   1.9630   0.6113   1.9630   0.6113   1.9630   8.8257   5.5278   8.8257   5.5278 0.000000 0.000000 
1 1 1  -30    0   20 o   54.862   2.4859   30.505   2.7156   30.505   2.7156   30.505   2.7156   54.862   2.4859   54.862   2.4859 0.000000 0.000000 
1 1 1  -30    0   21 o   4.8678   3.5705  -3.7140   1.8893  -3.7140   1.8893  -3.7140   1.8893   4.8678   3.5705   4.8678   3.5705 0.000000 0.000000 
1 1 1  -30    0   22 o   50.169   2.5086   25.581   2.5037   25.581   2.5037   25.581   2.5037   50.169   2.5086   50.169   2.5086 0.000000 0.000000 
1 1 1  -30    0   23 o   37.339   3.2045   14.466   2.3593   14.466   2.3593   14.466   2.3593   37.339   3.2045   37.339   3.2045 0.000000 0.000000 
1 1 1  -30    0   24 f   16.918   6.8082   4.1902   2.2333   4.1902   2.2333   4.1902   2.2333   16.918   6.8082   16.918   6.8082 0.000000 0.000000 
1 1 1  -30    0   25 o   84.983   2.5826   73.322   4.3807   73.322   4.3807   73.322   4.3807   84.983   2.5826   84.983   2.5826 0.000000 0.000000 
1 1 1  -30    0   26 o   40.183   2.5516   16.561   2.0337   16.561   2.0337   16.561   2.0337   40.183   2.5516   40.183   2.5516 0.000000 0.000000 
1 1 1  -30    0   27 o   13.188   6.6768   2.8447   2.1688   2.8447   2.1688   2.8447   2.1688   13.188   6.6768   13.188   6.6768 0.000000 0.000000 
1 1 1  -30    0   28 o   52.737   2.7241   28.517   2.8570   28.517   2.8570   28.517   2.8570   52.737   2.7241   52.737   2.7241 0.000000 0.000000 
1 1 1  -30    0   29 o   16.461   6.2263   3.9229   1.9139   3.9229   1.9139   3.9229   1.9139   16.461   6.2263   16.461   6.2263 0.000000 0.000000 
1 1 1  -30    0   30 o   28.467   4.9818   9.2529   2.5958   9.2529   2.5958   9.2529   2.5958   28.467   4.9818   28.467   4.9818 0.000000 0.000000 
1 1 1  -30    0   31 o   45.040   2.8506   21.111   2.5467   21.111   2.5467   21.111   2.5467   45.040   2.8506   45.040   2.8506 0.000000 0.000000 
1 1 1  -30    0   32 o   31.918   4.6282   11.296   2.8508   11.296   2.8508   11.296   2.8508   31.918   4.6282   31.918   4.6282 0.000000 0.000000 
1 1 1  -30    0   33 o   28.812   4.8034   9.5140   2.5651   9.5140   2.5651   9.5140   2.5651   28.812   4.8034   28.812   4.8034 0.000000 0.000000 
1 1 1  -30    0   34 o   6.2844   4.1898  -0.1167   1.3701  -0.1167   1.3701  -0.1167   1.3701   6.2844   4.1898   6.2844   4.1898 0.000000 0.000000 
1 1 1  -30    1    1 o  109.982   1.6006  121.568   2.4883  117.184   4.8538  126.179   5.1057  107.953   2.2481  112.011   2.2791 -4.057976 3.201264 
1 1 1  -30    1    2 o   70.076   1.6713   49.349   1.6546   46.965   3.1979   51.904   3.4283   68.328   2.3401   71.823   2.3867 -3.495064 3.342504 
1 1 1  -30    1    3 o   15.839   3.4659   2.5486   0.8664   1.9384   2.0029   3.0136   1.5268   14.802   5.3091   16.876   4.4568 -2.074481 6.931847 
1 1 1  -30    1    4 o   90.989   1.4987   83.220   1.9268   88.040   3.8861   78.480   3.8216   93.612   2.0756   88.366   2.1624 5.246025 2.997332 
1 1 1  -30    1    5 o   81.224   1.5544   66.370   1.7818   67.725   3.4621   64.933   3.6710   82.096   2.1086   80.352   2.2843 1.744003 3.108746 
1 1 1  -30    1    6 o   58.698   1.6965   34.702   1.4062   37.082   2.8262   32.345   2.7986   60.713   2.3275   56.682   2.4687 4.031445 3.392903 
1 1 1  -30    1    7 o   40.403   1.8216   16.566   1.0202   15.323   2.2395   17.606   1.8739   38.964   2.8738   41.841   2.2393 -2.877041 3.643239 
1 1 1  -30    1    8 o   74.590   1.5756   55.914   1.6484   55.462   3.0628   56.442   3.5697   74.293   2.0613   74.886   2.3834 -0.5927658 3.151104 
1 1 1  -30    1    9 o   30.475   2.7192   9.4398   1.1704   10.196   2.4023   8.7214   2.2825   31.672   3.7925   29.279   3.8978 2.392954 5.438380 
1 1 1  -30    1   10 o   26.587   2.5153   7.1828   0.9380   5.9075   1.8094   8.5555   1.9476   24.111   3.7522   29.063   3.3507 -4.951941 5.030572 
1 1 1  -30    1   11 o   20.700   3.7747   4.6018   1.1182   4.0151   2.2979   5.1579   2.1780   19.438   5.6031   21.962   5.0595 -2.523642 7.549407 
1 1 1  -30    1   12 o  102.892   1.6247  106.515   2.3610  108.697   4.8937  104.482   4.5619  103.891   2.3552  101.892   2.2386 1.999626 3.249358 
1 1 1  -30    1   13 f   57.192   2.2936   0.0000   0.0000  ?   ?    32.944   2.6235  ?   ?    57.192   2.2936      ?      ? 
1 1 1  -30    1   14 o   17.167   3.2231   3.1304   0.8307   4.3131   1.6343   1.9077   1.6896   20.157   4.1928   14.176   4.8963 5.981782 6.446220 
1 1 1  -30    1   15 o   64.293   1.6036   41.665   1.4577   42.645   2.9092   40.679   2.9215   65.058   2.2358   63.527   2.2994 1.531101 3.207189 
1 1 1  -30    1   16 o   74.391   1.6424   55.849   1.7271   54.599   3.4806   57.081   3.4283   73.551   2.3661   75.230   2.2786 -1.678345 3.284857 
1 1 1  -30    1   17 o   53.381   1.6336   28.683   1.2267   30.327   2.6481   27.264   2.2856   54.777   2.4171   51.985   2.1983 2.792049 3.267243 
1 1 1  -30    1   18 o   12.171   3.3051   1.0783   0.7569   1.5084   1.9476   0.8049   1.2380   13.692   5.1824   10.651   4.1032 3.041348 6.610147 
1 1 1  -30    1   19 o   38.619   1.9742   15.354   1.0583   17.461   2.0214   13.038   2.2211   41.513   2.4346   35.725   3.1086 5.788506 3.948495 
1 1 1  -30    1   20 o   38.729   2.1360   15.315   1.1685   14.229   2.2671   16.469   2.4115   37.310   3.0383   40.149   3.0032 -2.838734 4.272059 
1 1 1  -30    1   21 o   56.092   1.5841   31.878   1.2556   30.063   2.4484   33.789   2.5774   54.451   2.2482   57.733   2.2322 -3.281784 3.168137 
1 1 1  -30    1   22 o   18.470   3.6220   3.6803   0.9623   2.7802   1.6620   4.9183   2.2856   16.011   4.8075   20.929   5.4190 -4.918190 7.244090 
1 1 1  -30    1   23 o   36.282   2.1780   13.578   1.1082   13.892   2.0828   13.222   2.3685   36.812   2.8290   35.752   3.3124 1.060345 4.356066 
1 1 1  -30    1   24 o   59.624   1.8182   36.281   1.5304   34.041   2.9245   38.741   3.2102   57.716   2.5335   61.533   2.6086 -3.816196 3.636410 
1 1 1  -30    1   25 o   20.259   3.5814   4.6748   1.0149   4.3469   2.3163   4.9306   1.8063   19.416   5.6348   21.102   4.4220 -1.685331 7.162808 
1 1 1  -30    1   26 o   86.464   1.5607   76.355   1.9061   71.700   3.7939   81.055   3.8308   83.768   2.2645   89.160   2.1483 -5.392036 3.121391 
1 1 1  -30    1   27 o   13.016   3.4833   1.4763   0.9011   2.0429   1.6067   0.7526   2.0521   13.877   4.7764   12.156   5.0714 1.720379 6.966549 
1 1 1  -30    1   28 o   58.040   1.8526   34.805   1.5142   30.339   2.9491   39.518   3.1119   54.136   2.7238   61.943   2.5119 -7.806793 3.705250 
1 1 1  -30    1   29 o   23.614   3.2252   6.3451   1.0483   6.9519   2.0183   5.6893   2.1811   25.258   3.9954   21.971   5.0641 3.287415 6.450434 
1 1 1  -30    1   30 o   16.143   3.8900   2.9130   1.1441   1.2810   2.3224   4.4974   2.2548   13.170   5.4384   19.115   5.5636 -5.944129 7.780066 
1 1 1  -30    1   31 o   28.562   2.6057   8.9139   1.0458   8.3036   1.9323   9.6338   2.2794   27.627   3.4970   29.496   3.8639 -1.868727 5.211454 
1 1 1  -30    1   32 o   44.778   2.1415   21.501   1.3279   19.891   2.9061   22.856   2.4453   42.878   3.3888   46.679   2.6193 -3.801193 4.283077 
1 1 1  -30    1   33 o   24.602   3.3985   7.3348   1.0698   7.7322   1.7664   6.7246   2.7126   26.669   3.3117   22.535   5.9357 4.134125 6.797033 
1 1 1  -30    1   34 o   28.476   2.4855   9.0087   0.9972   7.9995   1.9538   10.061   2.0367   26.731   3.6545   30.221   3.3698 -3.489393 4.971015 
1 1 1  -30    2    1 f   38.177   2.1259   14.693   1.1349   18.269   2.4269   11.551   2.1320   42.552   2.8516   33.802   3.1536 8.750607 4.251738 
1 1 1  -30    2    2 o   96.401   1.5523   93.482   2.1136   95.991   4.1533   90.882   4.3039   97.735   2.1248   95.067   2.2636 2.667725 3.104621 
1 1 1  -30    2    3 o   53.672   1.5833   29.046   1.1966   30.957   2.3347   27.037   2.4545   55.506   2.1031   51.839   2.3674 3.666157 3.166693 
1 1 1  -30    2    4 o   30.823   2.5499   9.7156   1.0979   11.179   2.1596   8.2022   2.2333   33.245   3.2480   28.402   3.9317 4.843044 5.099808 
1 1 1  -30    2    5 o   11.087   3.4579  -0.5607   1.0597  -0.3471   2.1842  -0.7619   2.0582   11.522   5.0285   10.652   4.7478 0.8698540 6.915723 
1 1 1  -30    2    6 o   51.694   1.5106   26.799   1.1011   30.081   2.3132   23.817   2.1012   54.710   2.1141   48.677   2.1584 6.033417 3.021217 
1 1 1  -30    2    7 o  100.150   1.7518  100.957   2.4688  100.328   4.6602  101.665   5.2500   99.858   2.3334  100.442   2.6135 -0.5847855 3.503582 
1 1 1  -30    2    8 o   69.799   1.5185   48.924   1.4975   46.320   2.9000   51.705   3.0966   67.882   2.1360   71.716   2.1589 -3.833588 3.037030 
1 1 1  -30    2    9 f   80.837   1.6497   65.774   1.8836   66.595   3.6803   64.914   3.8584   81.368   2.2615   80.305   2.4024 1.063103 3.299335 
1 1 1  -30    2   10 o  133.709   1.8934  180.205   3.5793  185.112   7.2868  175.466   7.0349  135.493   2.6890  131.925   2.6662 3.568283 3.786744 
1 1 1  -30    2   11 o   63.130   1.6786   39.935   1.4912   36.756   2.7709   43.638   3.2287   60.438   2.2924   65.823   2.4526 -5.385067 3.357103 
1 1 1  -30    2   12 o  101.829   2.0714  102.464   2.8362  118.189   7.2315   92.317   4.6664  107.941   3.3497   95.717   2.4376 12.22327 4.142773 
1 1 1  -30    2   13 o   49.389   1.5040   24.553   1.0448   24.392   2.2180   24.696   1.9753   49.217   2.2533   49.560   1.9928 -0.3431892 3.008084 
1 1 1  -30    2   14 o   51.876   1.4590   27.024   1.0647   31.577   2.2456   22.920   2.0244   56.032   2.0039   47.721   2.1211 8.311039 2.918007 
1 1 1  -30    2   15 o   45.642   1.6990   20.923   1.0913   22.711   2.3593   19.384   2.0306   47.434   2.4869   43.850   2.3154 3.584679 3.397910 
1 1 1  -30    2   16 o   66.766   1.6114   44.987   1.5184   44.255   3.1334   45.674   2.9460   66.217   2.3660   67.315   2.1883 -1.098381 3.222828 
1 1 1  -30    2   17 o   56.220   1.5410   31.762   1.2188   29.860   2.2671   33.973   2.6358   54.427   2.0827   58.012   2.2718 -3.584385 3.081982 
1 1 1  -30    2   18 o   48.334   1.5778   23.517   1.0748   26.545   2.2794   20.816   2.0337   51.271   2.2229   45.398   2.2398 5.872150 3.155652 
1 1 1  -30    2   19 o   54.632   1.5387   30.056   1.1674   31.141   2.6511   29.202   2.0859   55.450   2.3906   53.813   1.9381 1.636765 3.077492 
1 1 1  -30    2   20 o   78.968   1.6518   63.196   1.8439   65.560   3.7018   60.850   3.6741   80.455   2.3005   77.481   2.3710 2.974007 3.303611 
1 1 1  -30    2   21 o   15.974   3.8736   2.5342   1.0853   3.5912   2.2241   1.5268   2.1197   18.067   5.5893   13.881   5.3646 4.186184 7.747265 
1 1 1  -30    2   22 o   55.836   1.7931   31.844   1.4093   29.448   2.8846   34.133   2.7556   53.715   2.6851   57.957   2.3773 -4.241703 3.586233 
1 1 1  -30    2   23 o   37.630   2.2423   14.697   1.1780   15.815   2.2272   13.443   2.5006   39.273   2.8355   35.987   3.4743 3.286392 4.484516 
1 1 1  -30    2   24 o   17.032   3.6253   3.2044   0.9356   2.9092   1.7050   3.5635   2.0736   16.243   4.8677   17.821   5.3737 -1.578362 7.250614 
1 1 1  -30    2   25 o   67.858   1.6945   47.294   1.6120   40.200   3.2195   54.408   3.2287   62.626   2.5704   73.091   2.2087 -10.46476 3.388978 
1 1 1  -30    2   26 o   24.463   3.2129   6.6091   1.0866   7.3144   2.1934   5.9167   2.1535   26.080   4.2051   22.845   4.8587 3.235029 6.425723 
1 1 1  -30    2   27 o   26.836   2.7523   7.6843   1.0393   7.1178   1.9323   8.3435   2.2487   25.839   3.7390   27.832   4.0398 -1.992603 5.504543 
1 1 1  -30    2   28 o   30.384   2.5592   9.8185   1.0974   9.2590   2.2149   10.368   2.1750   29.454   3.7599   31.314   3.4729 -1.859274 5.118388 
1 1 1  -30    2   29 o   15.405   3.3561   2.1749   1.0014   5.0780   2.0244  -0.6666   1.9814   20.794   4.9353   10.017   4.5494 10.77766 6.712299 
1 1 1  -30    2   30 o   50.754   1.9929   26.666   1.3996   30.106   3.2840   24.112   2.4392   53.341   3.0783   48.166   2.5320 5.174290 3.985850 
1 1 1  -30    2   31 o   46.425   2.1241   23.037   1.3847   25.986   2.7679   20.085   2.7709   49.605   2.7899   43.246   3.2037 6.359035 4.248249 
1 1 1  -30    2   32 o   40.651   2.1812   17.448   1.2317   19.728   2.8508   15.713   2.1688   42.742   3.3349   38.560   2.8123 4.182392 4.362396 
1 1 1  -30    2   33 o   19.629   3.8533   4.8944   1.0841   4.6019   1.8616   5.3023   2.5958   19.396   4.8152   19.861   6.0172 -0.4647675 7.706700 
1 1 1  -30    2   34 o   37.336   2.3917   15.393   1.2512   15.025   2.6757   15.716   2.3501   36.627   3.6526   38.045   3.0885 -1.418419 4.783382 
1 1 1  -30    3    1 o  113.827   1.7742  130.353   2.8493  127.552   5.4467  133.426   5.9750  112.574   2.4191  115.080   2.5960 -2.506485 3.548466 
1 1 1  -30    3    2 o   56.224   1.6388   31.711   1.2997   28.748   2.4699   35.002   2.7433   53.460   2.3100   58.988   2.3253 -5.527355 3.277692 
1 1 1  -30    3    3 o   34.447   2.3770   12.003   1.1572   12.564   2.3839   11.474   2.2487   35.226   3.3837   33.668   3.3395 1.558056 4.754100 
1 1 1  -30    3    4 o   35.995   2.2542   13.793   1.0529   20.146   2.1228   7.5418   2.0890   44.747   2.3720   27.243   3.8339 17.50316 4.508318 
1 1 1  -30    3    5 o   14.320   2.9254   1.6842   0.7795  -0.6021   1.5606   3.9659   1.5575   9.2701   4.1329   19.370   4.1413 -10.09936 5.850786 
1 1 1  -30    3    6 o   65.840   1.5965   43.542   1.4849   46.105   3.0812   41.159   2.8662   67.704   2.2755   63.975   2.2401 3.728821 3.193076 
1 1 1  -30    3    7 o   33.454   2.4427   11.374   1.1510   12.303   2.2733   10.420   2.3316   34.867   3.2600   32.041   3.6386 2.825924 4.885332 
1 1 1  -30    3    8 o   31.162   2.4017   9.7935   1.0471   10.371   2.3255   9.3204   1.9046   31.964   3.6377   30.359   3.1368 1.604267 4.803401 
1 1 1  -30    3    9 f   14.492   3.8519   1.6482   1.0598   1.5790   2.4238   1.7019   1.8831   14.876   5.7392   14.107   5.1392 0.7697620 7.703893 
1 1 1  -30    3   10 o   51.564   1.8004   26.836   1.3066   30.514   2.6665   23.301   2.5620   55.053   2.4217   48.074   2.6647 6.978992 3.600736 
1 1 1  -30    3   11 o   17.068   4.0974   2.8343   1.1875   3.2502   2.3224   2.3992   2.4299   17.831   5.7409   16.304   5.8478 1.527664 8.194753 
1 1 1  -30    3   12 o   96.969   1.8474   97.495   2.2199   85.764   6.0088  104.368   3.5205   91.974   3.2666  101.964   1.7264 -9.989578 3.694712 
1 1 1  -30    3   13 o   62.212   1.4560   38.822   1.2746   40.799   2.7433   37.107   2.3808   63.671   2.1543   60.754   1.9594 2.916149 2.912054 
1 1 1  -30    3   14 o   60.535   1.6722   36.874   1.4289   40.188   2.9860   33.832   2.7402   63.139   2.3646   57.931   2.3651 5.207767 3.344384 
1 1 1  -30    3   15 o   57.992   1.5106   33.794   1.2343   38.517   2.5958   29.513   2.3531   61.854   2.0984   54.130   2.1736 7.723541 3.021202 
1 1 1  -30    3   16 o   42.780   1.5270   18.658   0.9043   13.935   1.7725   23.578   1.8463   37.151   2.3856   48.409   1.9070 -11.25733 3.054093 
1 1 1  -30    3   17 o   28.902   2.5758   8.5671   1.0511   8.8842   2.0675   8.2391   2.1381   29.472   3.5075   28.332   3.7733 1.139862 5.151689 
1 1 1  -30    3   18 o   10.358   3.1160   0.1037   0.7527   0.6789   1.9200  -0.2673   1.2380   12.160   4.9704   8.5556   3.7594 3.604038 6.232056 
1 1 1  -30    3   19 o   77.128   1.5233   60.028   1.6592   63.053   3.4591   57.241   3.1887   78.979   2.1899   75.277   2.1180 3.702118 3.046541 
1 1 1  -30    3   20 o   37.197   2.1683   13.999   1.1042   15.243   2.6511   13.111   1.8924   38.488   3.4441   35.906   2.6351 2.582455 4.336547 
1 1 1  -30    3   21 o   35.062   2.3308   12.756   1.1414   11.342   2.3869   14.051   2.1873   33.084   3.6073   37.039   2.9527 -3.954437 4.661665 
1 1 1  -30    3   22 o   25.166   3.1767   6.8681   1.0905   5.5419   2.2026   8.1684   2.1596   22.343   5.0477   27.988   3.8581 -5.644810 6.353309 
1 1 1  -30    3   23 o   42.073   2.0682   18.208   1.2279   19.237   2.4269   17.154   2.4852   43.324   2.8008   40.822   3.0440 2.502228 4.136477 
1 1 1  -30    3   24 o   93.115   1.7859   88.352   2.3449   79.227   4.4513   98.510   4.9551   88.047   2.5278   98.183   2.5234 -10.13555 3.571762 
1 1 1  -30    3   25 o   28.712   2.1845   8.5426   0.8869   8.3773   1.7510   8.7122   1.7971   28.434   3.0791   28.990   3.0995 -0.5559597 4.369003 
1 1 1  -30    3   26 o   32.479   2.8084   11.451   1.2506   8.6722   2.5498   14.125   2.4545   28.243   4.5140   36.716   3.3426 -8.472815 5.616884 
1 1 1  -30    3   27 o   16.062   4.0163   2.7939   1.1618   3.5942   2.2979   1.9753   2.3501   17.557   5.7148   14.568   5.6448 2.989063 8.032629 
1 1 1  -30    3   28 o   19.723   3.3197   4.4447   0.9132   4.5711   1.8801   4.3254   1.7756   19.966   4.7671   19.479   4.6214 0.4873390 6.639472 
1 1 1  -30    3   29 o   53.095   2.0448   29.625   1.5207   28.127   3.2317   30.957   2.8723   51.616   3.1306   54.574   2.6316 -2.958134 4.089684 
1 1 1  -30    3   30 o   54.891   1.7104   31.299   1.3189   29.725   2.7648   32.735   2.5221   53.430   2.5873   56.352   2.2378 -2.922333 3.420833 
1 1 1  -30    3   31 o   11.067   3.4002  -1.5591   1.1083   2.6941   2.5405  -4.8507   1.9661   15.310   5.8824   6.8240   3.4120 8.485544 6.800329 
1 1 1  -30    3   32 o   62.998   1.8294   41.577   1.6272   38.080   3.1519   45.309   3.3638   60.229   2.6166   65.767   2.5574 -5.537842 3.658789 
1 1 1  -30    3   33 o   12.575   3.2484   0.8125   0.9336   3.5697   1.8985  -1.8555   1.8371   16.874   5.1526   8.2765   3.9572 8.597929 6.496831 
1 1 1  -30    3   34 o   31.393   3.1285   11.571   1.3043   7.6646   2.3808   16.303   2.8846   24.818   4.9720   37.969   3.7986 -13.15081 6.256998 
1 1 1  -30    4    1 o   58.929   1.6467   34.987   1.3693   37.672   2.7402   32.305   2.7371   61.206   2.2385   56.653   2.4157 4.553181 3.293449 
1 1 1  -30    4    2 o   92.682   1.6561   86.303   2.1571   84.597   4.0274   88.271   4.6449   91.731   2.1952   93.633   2.4804 -1.901772 3.312278 
1 1 1  -30    4    3 o   96.299   1.6544   92.836   2.2431  104.174   4.8353   83.024   4.1841  101.748   2.3761   90.851   2.3027 10.89723 3.308844 
1 1 1  -30    4    4 o   81.643   1.5738   66.830   1.8105   63.163   3.4038   70.997   3.8676   79.273   2.1469   84.013   2.3018 -4.740128 3.147607 
1 1 1  -30    4    5 f   54.807   1.7398   30.385   1.3259   28.818   2.9092   31.697   2.4361   53.462   2.7208   56.152   2.1692 -2.690483 3.479665 
1 1 1  -30    4    6 o   50.964   1.7239   26.090   1.2399   28.533   2.6020   23.866   2.3685   53.237   2.4438   48.691   2.4322 4.545971 3.447844 
1 1 1  -30    4    7 o   40.020   2.1046   16.611   1.1412   11.151   2.2733   22.115   2.2917   33.173   3.4264   46.868   2.4449 -13.69504 4.209254 
1 1 1  -30    4    8 o   73.556   1.7133   54.482   1.7749   54.187   3.7386   54.749   3.3792   73.340   2.5488   73.772   2.2903 -0.4318008 3.426653 
1 1 1  -30    4    9 o   13.241   3.6236   1.1965   0.9467   0.9585   1.6620   1.5114   2.1995   12.148   4.7388   14.335   5.4833 -2.186905 7.247269 
1 1 1  -30    4   10 o   41.842   2.0776   17.880   1.1885   16.294   2.7003   19.126   2.1228   40.101   3.3668   43.583   2.4353 -3.481628 4.155247 
1 1 1  -30    4   11 o   57.558   2.4345   33.715   1.9646   27.808   3.8246   39.954   4.0397   52.305   3.6561   62.812   3.2157 -10.50646 4.869047 
1 1 1  -30    4   12 o   56.488   1.9774   31.779   1.2909   33.537   4.1042   30.972   1.8831   57.430   3.5732   55.547   1.6951 1.882469 3.954899 
1 1 1  -30    4   13 o   47.295   1.5894   22.518   1.0619   22.828   2.1903   22.226   2.0613   47.603   2.3006   46.987   2.1935 0.6163292 3.178714 
1 1 1  -30    4   14 o   90.125   1.5400   81.862   1.9034   81.251   4.4267   82.323   3.3393   89.742   2.4664   90.508   1.8447 -0.7657394 3.079944 
1 1 1  -30    4   15 o   15.011   3.7632   2.0872   1.0028   2.0429   2.0705   2.1289   1.9446   15.020   5.3969   15.002   5.2460 0.1729679E-01 7.526415 
1 1 1  -30    4   16 o   78.113   1.5196   60.412   1.6472   72.195   3.8676   51.671   2.8692   84.589   2.2861   71.637   2.0026 12.95278 3.039236 
1 1 1  -30    4   17 o   18.332   3.1757   3.5756   0.7927   3.3761   1.3455   3.8615   1.9292   17.791   3.8886   18.872   5.0218 -1.080927 6.351308 
1 1 1  -30    4   18 o   65.552   1.5951   43.488   1.4625   42.569   3.1734   44.274   2.7126   64.849   2.4467   66.255   2.0471 -1.406143 3.190135 
1 1 1  -30    4   19 o   23.491   2.5013   5.6353   0.8256   6.5126   1.8063   4.8968   1.5206   25.153   3.5907   21.829   3.4831 3.324053 5.002524 
1 1 1  -30    4   20 o   67.235   1.4580   45.512   1.3817   41.011   2.6020   50.608   2.9460   63.711   2.0420   70.759   2.0817 -7.048672 2.916073 
1 1 1  -30    4   21 o   24.013   2.7436   6.0673   0.9063   5.1118   1.7142   7.1393   1.9231   21.795   4.0834   26.232   3.6656 -4.436283 5.487290 
1 1 1  -30    4   22 o   37.084   2.1544   14.084   1.1108   13.763   1.9968   14.488   2.5037   36.706   2.7200   37.461   3.3417 -0.7545357 4.308759 
1 1 1  -30    4   23 o   96.477   1.7875   95.088   2.4257   93.069   5.1179   96.906   4.6111   95.381   2.6829   97.574   2.3629 -2.192856 3.575067 
1 1 1  -30    4   24 o   11.811   3.3053   0.7651   0.7407   2.2426   2.1596  -0.0061   1.1274   15.112   5.5037   8.5093   3.6619 6.602885 6.610600 
1 1 1  -30    4   25 o   55.246   1.7279   31.142   1.3378   25.126   2.5160   37.973   2.8570   49.513   2.5407   60.980   2.3425 -11.46712 3.455837 
1 1 1  -30    4   26 o   11.674   3.1750  -1.0190   0.8105  -3.5512   1.2380   3.7816   2.3470   5.2840   2.6587   18.065   5.7667 -12.78074 6.350039 
1 1 1  -30    4   27 o   12.126   3.6740   0.3655   1.1275   1.1581   2.4207  -0.3256   2.1105   13.419   5.5472   10.834   4.8189 2.584241 7.348073 
1 1 1  -30    4   28 o   13.385   3.5613   1.6996   0.9168   1.6497   1.8616   1.7480   1.8063   13.324   5.0598   13.445   5.0130 -0.1207771 7.122644 
1 1 1  -30    4   29 o   17.300   3.9579   3.5348   1.1333   2.4269   2.1995   4.7124   2.3378   14.989   5.5431   19.612   5.6510 -4.622772 7.915807 
1 1 1  -30    4   30 o   12.340   3.6801   0.8101   1.1076   0.2826   2.3900   1.2657   2.0644   11.959   5.2392   12.721   5.1693 -0.7629766 7.360137 
1 1 1  -30    4   31 o   47.432   2.3880   24.499   1.5813   20.426   3.1734   28.545   3.1519   43.140   3.6780   51.724   3.0468 -8.584724 4.776069 
1 1 1  -30    4   32 o   31.837   2.4087   10.997   1.0827   11.965   2.2303   10.082   2.1043   33.236   3.3552   30.437   3.4568 2.799078 4.817362 
1 1 1  -30    4   33 o   21.622   4.2673   6.2552   1.4021   8.5617   2.9798   4.2056   2.6481   25.543   5.9400   17.701   6.1282 7.842295 8.534578 
1 1 1  -30    4   34 o   29.166   3.0509   9.6524   1.1819   6.2976   1.9907   14.555   2.9092   22.816   4.5231   35.516   4.0956 -12.69929 6.101872 
1 1 1  -30    5    1 o   95.672   1.4998   91.266   2.0081  101.056   4.4974   83.368   3.6280  100.242   2.2433   91.102   1.9912 9.139915 2.999528 
1 1 1  -30    5    2 o   45.286   1.8998   20.618   1.2122   23.452   2.5620   18.073   2.3009   48.236   2.6558   42.336   2.7174 5.899544 3.799673 
1 1 1  -30    5    3 o   87.848   1.4471   77.106   1.7727   81.964   3.9967   73.233   3.1857   90.286   2.2133   85.410   1.8649 4.876114 2.894271 
1 1 1  -30    5    4 o  145.427   1.8921  213.361   3.8868  202.144   7.7906  224.529   7.7568  141.576   2.7514  149.278   2.5981 -7.701614 3.784212 
1 1 1  -30    5    5 o   39.737   1.8203   16.001   1.0129   18.751   2.0429   13.296   2.0091   43.167   2.3663   36.306   2.7668 6.860188 3.640697 
1 1 1  -30    5    6 o   44.795   2.0783   20.250   1.3124   17.861   2.5344   22.816   2.7218   42.045   3.0139   47.545   2.8623 -5.499641 4.156504 
1 1 1  -30    5    7 o  103.020   1.6028  106.276   2.3233  115.360   5.0319   98.485   4.3162  107.069   2.3499   98.972   2.1805 8.097229 3.205689 
1 1 1  -30    5    8 o   41.138   2.0257   17.269   1.1591   19.602   2.2241   14.730   2.4207   44.115   2.5208   38.161   3.1717 5.953476 4.051476 
1 1 1  -30    5    9 o   66.487   1.6198   44.491   1.5213   47.447   3.0720   41.592   3.0136   68.685   2.2363   64.289   2.3438 4.395622 3.239528 
1 1 1  -30    5   10 o   33.136   2.0494   10.782   0.9355   13.919   2.2702   8.5832   1.5913   37.103   3.0593   29.169   2.7277 7.934633 4.098753 
1 1 1  -30    5   11 o   26.574   3.8017   7.1218   1.0489   8.2606   3.9014   6.7031   1.4346   27.382   7.0753   25.765   2.7840 1.616774 7.603374 
1 1 1  -30    5   12 o   16.217   3.8943   2.4401   1.0236   1.4838   3.0443   2.9245   1.5421   15.833   6.3408   16.600   4.5229 -0.7667370 7.788604 
1 1 1  -30    5   13 o   72.640   1.5607   52.814   1.5942   58.967   3.4744   47.598   2.9460   76.512   2.2705   68.769   2.1420 7.743469 3.121435 
1 1 1  -30    5   14 o   29.908   1.9424   9.0928   0.8147   8.2114   1.6865   9.9164   1.5759   28.472   2.9617   31.344   2.5139 -2.872580 3.884788 
1 1 1  -30    5   15 o   40.217   1.8150   16.401   1.0260   18.598   2.0644   14.229   2.0398   42.930   2.4044   37.504   2.7195 5.426086 3.629940 
1 1 1  -30    5   16 o   42.144   1.7482   18.315   1.0084   14.927   2.1750   21.243   1.8801   38.366   2.8345   45.922   2.0470 -7.555550 3.496385 
1 1 1  -30    5   17 o   70.407   1.5963   50.415   1.5720   42.258   3.1611   58.485   3.1273   64.641   2.4451   76.172   2.0528 -11.53043 3.192560 
1 1 1  -30    5   18 o   63.063   1.6306   40.154   1.4522   42.347   3.0259   38.130   2.7924   64.707   2.3382   61.419   2.2733 3.287964 3.261119 
1 1 1  -30    5   19 o   78.890   1.4982   63.146   1.6544   59.308   3.5205   66.549   3.1212   76.547   2.2996   81.233   1.9211 -4.685959 2.996458 
1 1 1  -30    5   20 o   34.315   2.1284   11.992   1.0280   13.093   2.2211   11.044   1.9139   35.749   3.1065   32.880   2.9103 2.868118 4.256792 
1 1 1  -30    5   21 o   16.697   3.8988   2.9596   1.0751   2.5682   2.1658   3.3454   2.1350   15.896   5.5384   17.498   5.4890 -1.601073 7.797645 
1 1 1  -30    5   22 o   24.069   3.2397   6.3216   1.0684   8.8965   2.2548   4.0028   2.0306   29.195   3.8617   18.943   5.2028 10.25194 6.479384 
1 1 1  -30    5   23 o   41.946   1.8787   17.996   1.1099   17.996   2.3409   17.996   2.1105   41.896   2.7937   41.995   2.5128 -0.9881592E-01 3.757451 
1 1 1  -30    5   24 o   61.054   1.6931   38.042   1.4494   31.018   2.7740   45.727   3.0351   55.085   2.5179   67.022   2.2643 -11.93690 3.386280 
1 1 1  -30    5   25 o   21.724   3.1218   5.1194   0.9113   6.5894   2.1381   4.0274   1.5882   24.386   4.5531   19.063   4.2722 5.322645 6.243577 
1 1 1  -30    5   26 o   26.920   3.0808   7.9600   1.1331   7.3943   2.3839   8.4726   2.1596   25.614   4.8302   28.225   3.8257 -2.611206 6.161694 
1 1 1  -30    5   27 o   18.802   3.6039   4.1017   0.9723   4.0489   1.7388   4.1687   2.2057   18.821   4.6421   18.783   5.5140 0.3725433E-01 7.207878 
1 1 1  -30    5   28 o   16.952   3.8009   3.2979   1.0030   3.4038   2.4115   3.2225   1.7172   17.155   5.8545   16.748   4.8489 0.4061794 7.601772 
1 1 1  -30    5   29 o   57.750   1.8290   34.714   1.4884   31.298   2.9676   38.151   2.9860   54.790   2.7081   60.710   2.4592 -5.920044 3.658060 
1 1 1  -30    5   30 o   62.148   1.8303   40.136   1.5995   42.129   3.4529   38.415   2.9798   63.450   2.7210   60.846   2.4487 2.603962 3.660568 
1 1 1  -30    5   31 f   31.834   2.7311   11.099   1.2082   10.073   2.1350   12.435   2.7832   30.427   3.5085   33.241   4.1864 -2.814848 5.462188 
1 1 1  -30    5   32 o   13.838   3.8333   1.9436   1.0303   2.9061   2.6634   1.3363   1.6804   15.623   6.0185   12.054   4.7491 3.569331 7.666592 
1 1 1  -30    5   33 o   11.782   3.5103   0.4172   0.9094  -1.0138   1.3885   3.1334   2.6358   7.7166   3.6124   15.848   6.0198 -8.130983 7.020533 
1 1 1  -30    6    1 o   26.636   2.7166   7.1781   1.0156   7.7353   2.2303   6.7123   1.8647   27.556   4.0467   25.716   3.6255 1.840214 5.433270 
1 1 1  -30    6    2 o   76.353   1.5771   58.793   1.6957   54.467   3.4652   62.939   3.3208   73.570   2.3550   79.136   2.0982 -5.566505 3.154131 
1 1 1  -30    6    3 o  108.413   1.6039  118.440   2.4525  110.942   4.9766  125.725   4.8353  104.995   2.3699  111.831   2.1619 -6.835800 3.207863 
1 1 1  -30    6    4 o   98.878   1.5549   98.286   2.1728  104.073   4.4237   92.701   4.2701  101.744   2.1739   96.012   2.2237 5.731636 3.109811 
1 1 1  -30    6    5 o   61.096   1.5920   37.364   1.3611   39.681   3.0228   35.466   2.4760   62.786   2.4073   59.407   2.0840 3.379250 3.183988 
1 1 1  -30    6    6 o   15.424   3.8596   2.1664   1.0522   1.9354   1.9968   2.4238   2.2241   14.773   5.3008   16.075   5.6114 -1.302386 7.719214 
1 1 1  -30    6    7 o   23.561   2.9104   5.6384   0.8922   6.3713   2.2886   5.1702   1.4623   24.519   4.8393   22.603   3.2346 1.915684 5.820837 
1 1 1  -30    6    8 o   76.063   1.6714   58.240   1.7971   60.217   3.5973   56.267   3.5912   77.361   2.3250   74.765   2.4016 2.596100 3.342702 
1 1 1  -30    6    9 o   45.216   2.0438   20.653   1.3035   18.536   2.5528   22.862   2.6634   42.833   2.9799   47.598   2.7978 -4.764503 4.087534 
1 1 1  -30    6   10 o   25.453   3.4352   6.8675   1.1919   6.8106   2.3839   6.9243   2.3839   25.341   4.8776   25.564   4.8385 -0.2231979 6.870406 
1 1 1  -30    6   11 o   16.251   3.0285   2.7041   0.8066   0.3072   2.1350   4.1595   1.2964   12.241   5.1433   20.261   3.1991 -8.020448 6.057098 
1 1 1  -30    6   12 o   26.028   3.7693   6.5741   1.1104   9.0409   3.8123   5.5603   1.5667   28.654   6.7547   23.402   3.3475 5.252771 7.538640 
1 1 1  -30    6   13 o   24.844   2.9122   6.4302   0.9676   9.5293   2.1535   3.9014   1.7572   30.600   3.5188   19.088   4.6413 11.51196 5.824335 
1 1 1  -30    6   14 o   27.372   2.1892   7.6432   0.8401   6.5771   1.6927   8.6938   1.6681   25.436   3.3273   29.308   2.8458 -3.872047 4.378338 
1 1 1  -30    6   15 o   28.611   2.3573   8.3333   0.9475   8.3405   1.7787   8.3251   2.0275   28.657   3.1034   28.564   3.5491 0.9379578E-01 4.714562 
1 1 1  -30    6   16 o   43.329   1.6698   19.394   0.9869   13.535   1.9692   25.279   1.9784   36.553   2.6935   50.104   1.9743 -13.55068 3.339595 
1 1 1  -30    6   17 o   43.210   1.8797   18.857   1.1448   16.862   2.1596   21.108   2.4361   40.789   2.6473   45.631   2.6693 -4.841846 3.759433 
1 1 1  -30    6   18 o   64.620   1.5222   42.109   1.3837   35.749   2.6388   49.121   2.9092   59.478   2.2184   69.762   2.0851 -10.28480 3.044437 
1 1 1  -30    6   19 o   15.666   3.3146   2.6167   0.7916   2.9092   1.6404   2.3439   1.5299   16.418   4.7347   14.913   4.6400 1.504935 6.629268 
1 1 1  -30    6   20 o   34.272   2.1571   11.997   1.0422   11.271   1.9661   12.816   2.2180   33.195   2.9614   35.349   3.1373 -2.153976 4.314258 
1 1 1  -30    6   21 o   14.069   3.2949   1.4522   0.8250  -0.2765   1.3609   4.1134   2.0951   8.9267   3.9319   19.212   5.2884 -10.28513 6.589898 
1 1 1  -30    6   22 o   42.396   1.8302   18.143   1.0871   15.381   1.9692   21.547   2.4269   38.848   2.5344   45.943   2.6412 -7.094246 3.660479 
1 1 1  -30    6   23 o   69.011   1.6438   48.420   1.6017   47.029   3.0781   49.929   3.3393   68.010   2.2630   70.012   2.3848 -2.001709 3.287617 
1 1 1  -30    6   24 o   54.877   1.7398   30.777   1.3475   33.589   2.7402   28.057   2.6511   57.378   2.3879   52.376   2.5309 5.002110 3.479539 
1 1 1  -30    6   25 o   41.013   1.9811   17.206   1.1347   15.799   2.0367   18.976   2.5620   39.224   2.5963   42.802   2.9929 -3.578339 3.962108 
1 1 1  -30    6   26 o   11.186   3.1883   0.4150   0.8500  -1.0076   1.8125   1.6712   1.6005   9.3003   4.2652   13.072   4.7402 -3.771421 6.376677 
1 1 1  -30    6   27 o   27.746   3.1786   8.5599   1.2023   6.8413   2.3316   10.389   2.4822   24.432   4.9445   31.060   3.9958 -6.627960 6.357209 
1 1 1  -30    6   28 o   8.2196   2.7394  -1.3688   0.7790  -1.5974   1.3332  -1.0476   1.8739   7.0641   3.3760   9.3750   4.3152 -2.310959 5.478881 
1 1 1  -30    6   29 o   16.628   3.9354   3.2712   1.0796   3.3331   2.4515   3.2225   1.9292   16.754   5.8871   16.502   5.2242 0.2513733 7.870878 
1 1 1  -30    6   30 o   14.539   3.7409   2.2279   1.0190   1.2104   1.9077   3.3946   2.1873   12.352   4.9891   16.727   5.5756 -4.375258 7.481853 
1 1 1  -30    6   31 o   42.657   2.0479   19.348   1.1901   18.687   2.7709   19.845   2.0859   41.634   3.3277   43.679   2.3877 -2.044567 4.095717 
1 1 1  -30    6   32 o   22.337   3.6948   6.1158   1.1312   5.1517   2.0029   7.3667   2.5989   20.519   4.9340   24.154   5.5011 -3.635582 7.389630 
1 1 1  -30    6   33 o   43.807   2.2592   20.901   1.3758   22.419   2.5743   19.157   2.9553   45.912   2.8036   41.702   3.5433 4.209965 4.518303 
1 1 1  -30    7    1 o  105.924   1.5680  112.950   2.3447  108.503   4.7770  117.237   4.6049  103.852   2.2999  107.996   2.1320 -4.144379 3.136066 
1 1 1  -30    7    2 o   46.099   1.8219   21.503   1.1746   20.269   2.5129   22.585   2.2057   44.821   2.8033   47.378   2.3278 -2.557148 3.643751 
1 1 1  -30    7    3 o   46.381   1.8066   21.702   1.1634   21.400   2.6020   21.946   2.1043   46.050   2.8251   46.712   2.2524 -0.6614952 3.613160 
1 1 1  -30    7    4 o  109.160   2.2246   0.0000   0.0000  ?   ?   119.832   4.8568  ?   ?   109.160   2.2246      ?      ? 
1 1 1  -30    7    5 o   17.340   3.5965   3.0132   0.9673   1.6988   1.7480   4.6418   2.1658   13.858   4.9608   20.822   5.2086 -6.964294 7.192985 
1 1 1  -30    7    6 o   66.260   1.7013   44.153   1.5929   46.476   3.2870   41.970   3.0904   67.947   2.4188   64.573   2.3930 3.373688 3.402508 
1 1 1  -30    7    7 o  105.280   1.5504  111.375   2.3015  113.080   4.8415  109.830   4.3868  106.023   2.2832  104.537   2.0982 1.486572 3.100894 
1 1 1  -30    7    8 o   45.353   1.8964   20.692   1.2119   21.707   2.5835   19.796   2.2825   46.383   2.7850   44.323   2.5748 2.059937 3.792881 
1 1 1  -30    7    9 o   37.796   2.3273   14.459   1.2432   15.056   2.5559   13.895   2.4207   38.551   3.3149   37.041   3.2676 1.509731 4.654689 
1 1 1  -30    7   10 o   15.746   3.7212   2.4113   0.9710   2.7371   1.6865   1.9692   2.2886   16.197   4.8388   15.295   5.6546 0.9020739 7.442330 
1 1 1  -30    7   11 o   59.707   1.8607   36.115   1.3588   35.518   3.8984   36.434   2.0859   59.172   3.2941   60.241   1.7313 -1.068218 3.721326 
1 1 1  -30    7   12 o   37.370   2.7840   13.192   1.1230   17.071   4.1318   11.744   1.5421   40.590   5.0897   34.149   2.2580 6.441772 5.568050 
1 1 1  -30    7   13 o   41.171   1.7915   17.115   1.0348   20.478   2.1658   14.039   1.9814   45.064   2.4030   37.278   2.6577 7.786011 3.582944 
1 1 1  -30    7   14 o   53.317   1.4398   28.721   1.0756   26.997   2.2794   30.262   2.0367   51.767   2.2016   54.867   1.8561 -3.099953 2.879611 
1 1 1  -30    7   15 o   85.444   1.5443   73.633   1.8639   68.985   3.7048   78.339   3.7509   82.711   2.2396   88.177   2.1269 -5.465500 3.088639 
1 1 1  -30    7   16 o   59.205   1.5183   35.755   1.2418   31.675   2.7064   39.214   2.2948   55.982   2.4172   62.428   1.8379 -6.446346 3.036630 
1 1 1  -30    7   17 o   84.551   1.4947   71.599   1.7757   62.911   3.2655   81.955   3.8922   78.985   2.0672   90.116   2.1596 -11.13097 2.989461 
1 1 1  -30    7   18 o   67.731   1.6107   46.378   1.5419   47.558   3.1642   45.257   3.0075   68.561   2.3076   66.902   2.2477 1.659233 3.221327 
1 1 1  -30    7   19 o   18.505   3.4257   3.6025   0.8902   5.1272   2.1719   2.5436   1.5084   21.584   5.1050   15.426   4.5695 6.158136 6.851368 
1 1 1  -30    7   20 o   24.109   3.1470   6.2348   1.0426   5.9136   2.1965   6.5249   1.9845   23.198   4.8874   25.020   3.9659 -1.822140 6.294068 
1 1 1  -30    7   21 o   32.255   2.5073   10.779   1.1419   9.9778   2.2610   11.597   2.3071   31.012   3.6454   33.498   3.4436 -2.486586 5.014668 
1 1 1  -30    7   22 o   68.171   1.6327   47.476   1.5435   49.622   2.8201   44.882   3.4099   70.012   2.0140   66.330   2.5704 3.681931 3.265486 
1 1 1  -30    7   23 o   32.653   2.2892   11.036   1.0483   11.078   1.9569   10.989   2.2579   32.802   2.9829   32.504   3.4733 0.2977905 4.578339 
1 1 1  -30    7   24 o   11.626   3.1565   0.8645   0.7614  -0.0829   1.4162   1.9661   1.6466   9.3485   4.0644   13.904   4.8306 -4.555923 6.313056 
1 1 1  -30    7   25 o   45.960   2.1047   21.897   1.3669   21.255   2.7617   22.527   2.7064   45.251   3.0515   46.668   2.8996 -1.417175 4.209492 
1 1 1  -30    7   26 o   11.228   3.1251   0.0518   0.8235   2.4791   1.8801  -1.8401   1.4653   15.121   5.1693   7.3348   3.5135 7.786550 6.250255 
1 1 1  -30    7   27 o   16.803   3.4483   3.2059   0.9100   4.3776   1.8033   2.0122   1.8371   19.577   4.6653   14.030   5.0793 5.547404 6.896691 
1 1 1  -30    7   28 o   54.445   1.9029   30.772   1.4637   31.943   2.9061   29.583   2.9491   55.543   2.6161   53.346   2.7641 2.196609 3.805829 
1 1 1  -30    7   29 f   33.394   2.2737   11.828   1.0653   9.7505   2.0367   14.107   2.2333   30.226   3.3692   36.562   3.0542 -6.336086 4.547499 
1 1 1  -30    7   30 o   52.956   2.0283   29.553   1.5182   30.929   3.0628   28.201   3.0106   54.220   2.8244   51.693   2.9120 2.526764 4.056699 
1 1 1  -30    7   31 o   19.814   3.4400   4.7226   0.9570   4.5312   1.9907   4.8998   1.8432   19.268   5.0893   20.361   4.6297 -1.093338 6.880086 
1 1 1  -30    7   32 o   20.677   3.2954   5.5086   1.0744   8.3497   1.8770   1.7050   2.5129   27.682   3.3903   13.672   5.6520 14.00953 6.590839 
1 1 1  -30    7   33 o   8.9728   2.9131  -0.7272   0.8473  -1.2349   1.8493  -0.2980   1.5636   8.8388   4.1433   9.1068   4.0961 -0.2680054 5.826272 
1 1 1  -30    8    1 o   22.724   3.2172   5.4475   0.9903   5.2593   1.8248   5.6709   2.1658   22.356   4.2349   23.091   4.8443 -0.7351379 6.434404 
1 1 1  -30    8    2 o   81.555   1.5617   66.777   1.7985   63.256   3.4499   70.613   3.7571   79.319   2.1747   83.791   2.2419 -4.471931 3.123354 
1 1 1  -30    8    3 o  170.516   2.1251  293.665   5.1229  300.503   10.451  287.091   10.049  172.448   3.0302  168.584   2.9803 3.863770 4.250167 
1 1 1  -30    8    4 o   46.732   1.7815   21.770   1.1645   24.889   2.6266   19.286   2.0920   49.691   2.6429   43.773   2.3896 5.918037 3.563017 
1 1 1  -30    8    5 o   13.537   3.6733   0.9928   1.0521   2.3931   2.0920  -0.4239   2.1166   15.841   5.4506   11.232   4.9257 4.608950 7.346520 
1 1 1  -30    8    6 o   61.320   1.6354   37.858   1.4167   38.993   2.7924   36.689   2.8754   62.265   2.2424   60.376   2.3813 1.889637 3.270879 
1 1 1  -30    8    7 o   55.211   1.7178   30.602   1.3359   32.440   2.8600   28.990   2.5068   56.749   2.5199   53.674   2.3352 3.074677 3.435530 
1 1 1  -30    8    8 o   37.452   2.0130   14.148   1.0614   14.402   2.2579   13.922   2.0029   37.751   2.9906   37.154   2.6955 0.5970421 4.026039 
1 1 1  -30    8    9 o   65.824   1.5724   43.441   1.4501   41.742   2.6573   45.481   3.1918   64.440   2.0618   67.207   2.3746 -2.766991 3.144801 
1 1 1  -30    8   10 o   14.985   3.7799   1.5716   1.1250  -0.4301   2.2733   3.5328   2.2272   11.635   5.1035   18.336   5.5773 -6.700774 7.559899 
1 1 1  -30    8   11 o   45.714   2.2110   19.565   1.2287   26.766   3.9137   16.269   1.7910   51.229   3.8199   40.199   2.2276 11.02926 4.421950 
1 1 1  -30    8   12 o   37.645   2.3220   14.190   1.0087   14.948   3.2072   13.842   1.4715   38.187   4.1993   37.102   1.9830 1.085529 4.643936 
1 1 1  -30    8   13 o   77.155   1.4986   60.197   1.6245   53.904   3.3116   66.257   3.1887   73.143   2.2638   81.167   1.9643 -8.024185 2.997222 
1 1 1  -30    8   14 o   57.116   1.4952   32.803   1.2056   31.408   2.3071   34.330   2.5252   55.856   2.0652   58.377   2.1628 -2.521160 2.990466 
1 1 1  -30    8   15 o   30.312   2.0714   9.2480   0.8697   8.6845   1.5299   9.9901   2.0152   29.297   2.6109   31.328   3.2164 -2.030586 4.142726 
1 1 1  -30    8   16 o   54.516   1.5062   30.053   1.1405   29.209   2.5344   30.745   2.0736   53.766   2.3569   55.266   1.8760 -1.500011 3.012371 
1 1 1  -30    8   17 o   94.807   1.5861   90.763   2.1257   94.682   4.3407   87.002   4.1656   96.812   2.2418   92.801   2.2444 4.010468 3.172235 
1 1 1  -30    8   18 o   33.988   1.9516   11.721   0.9359   12.647   1.9753   10.887   1.7787   35.252   2.8017   32.724   2.7177 2.528172 3.903288 
1 1 1  -30    8   19 o   29.902   2.2322   9.1598   0.9399   9.2006   1.7879   9.1146   1.9814   30.011   2.9788   29.793   3.3254 0.2179756 4.464459 
1 1 1  -30    8   20 o   36.324   2.0214   13.527   1.0343   14.586   2.0398   12.439   2.0982   37.813   2.6972   34.835   3.0116 2.978745 4.042857 
1 1 1  -30    8   21 o   49.468   1.7392   24.893   1.2161   24.899   2.3900   24.886   2.4760   49.489   2.4147   49.447   2.5037 0.4252625E-01 3.478401 
1 1 1  -30    8   22 o   50.906   1.5179   26.426   1.0818   24.260   2.2764   28.388   2.0613   48.843   2.3303   52.969   1.9458 -4.126602 3.035818 
1 1 1  -30    8   23 o   13.933   3.3674   1.7933   0.8686   0.4516   1.8309   3.0044   1.6527   11.384   4.7722   16.482   4.7522 -5.097827 6.734767 
1 1 1  -30    8   24 o   54.891   1.8616   30.843   1.4426   28.527   2.7648   33.371   3.0167   52.745   2.6209   57.036   2.6446 -4.290417 3.723277 
1 1 1  -30    8   25 f   11.485   3.3345   0.7399   0.7972   0.5007   1.2564   1.1551   2.1811   9.8622   4.0243   13.107   5.3179 -3.244732 6.668984 
1 1 1  -30    8   26 o   20.625   3.7339   4.9337   1.1654   2.6235   2.2395   7.4404   2.4299   15.662   5.6143   25.587   4.9241 -9.924622 7.467767 
1 1 1  -30    8   27 o   36.969   2.2525   14.443   1.1243   13.554   2.6481   15.099   1.9538   35.668   3.7121   38.270   2.5526 -2.602333 4.505062 
1 1 1  -30    8   28 o   35.430   2.3535   13.258   1.1737   11.416   2.2241   15.317   2.4852   32.793   3.3911   38.067   3.2643 -5.273731 4.706957 
1 1 1  -30    8   29 o   16.603   4.0678   3.2677   1.1594   3.1703   2.1197   3.3853   2.5590   16.358   5.4888   16.848   6.0052 -0.4900875 8.135669 
1 1 1  -30    8   30 o   25.501   2.7093   7.2684   0.9354   8.1684   1.7971   6.2915   1.9507   27.611   3.2544   23.392   4.3324 4.218782 5.418561 
1 1 1  -30    8   31 o   16.546   3.7624   3.2938   0.9733   3.1089   1.6404   3.5635   2.3931   16.163   4.7586   16.929   5.8291 -0.7659035 7.524850 
1 1 1  -30    8   32 o   36.985   2.7197   15.218   1.4108   12.485   2.6573   18.312   3.0075   33.310   3.9887   40.660   3.6983 -7.350643 5.439423 
1 1 1  -30    8   33 o   29.263   2.7016   9.6261   1.1124   8.9211   2.2702   10.303   2.1811   28.011   4.0523   30.514   3.5739 -2.503368 5.403178 
1 1 1  -30    9    1 o   54.236   1.6955   29.588   1.2982   32.360   2.6788   26.981   2.5190   56.704   2.3621   51.767   2.4330 4.936913 3.391030 
1 1 1  -30    9    2 o  130.754   1.7643  171.875   3.2520  179.005   6.8936  165.507   6.1563  133.282   2.5861  128.226   2.4006 5.056107 3.528528 
1 1 1  -30    9    3 o   49.748   1.7096   24.909   1.2024   24.020   2.3685   25.826   2.4422   48.846   2.4245   50.651   2.4108 -1.805248 3.419106 
1 1 1  -30    9    4 o   45.912   1.9811   21.243   1.2848   22.693   2.6634   19.891   2.4822   47.423   2.8082   44.401   2.7952 3.021988 3.962173 
1 1 1  -30    9    5 o   28.169   2.8861   8.0724   1.1447   9.2928   2.4054   6.9642   2.1842   30.210   3.9811   26.128   4.1797 4.081358 5.772301 
1 1 1  -30    9    6 o   76.942   1.5643   59.447   1.6828   60.568   3.7079   58.515   3.0812   77.568   2.3901   76.315   2.0187 1.253319 3.128551 
1 1 1  -30    9    7 o   20.925   3.0813   4.6839   0.9723   1.2472   1.8924   8.3159   1.9999   13.218   5.0774   28.632   3.4924 -15.41385 6.162518 
1 1 1  -30    9    8 o   58.499   1.4822   34.368   1.2247   35.758   2.5467   33.079   2.3593   59.632   2.1353   57.367   2.0563 2.265572 2.964479 
1 1 1  -30    9    9 o   89.330   1.5818   80.232   1.9927   78.557   3.7970   82.081   4.1933   88.372   2.1483   90.287   2.3222 -1.915527 3.163502 
1 1 1  -30    9   10 o   59.710   1.9118   35.954   1.3063   36.133   4.1441   35.872   1.9077   59.629   3.4749   59.791   1.5953 -0.1620712 3.823641 
1 1 1  -30    9   11 o   64.887   2.0398   39.606   1.5377   51.554   5.1610   34.535   2.1903   71.149   3.6268   58.624   1.8681 12.52560 4.079690 
1 1 1  -30    9   12 o   46.532   1.9726   20.935   1.1471   25.436   3.3946   18.638   1.7326   50.018   3.3933   43.045   2.0125 6.972889 3.945251 
1 1 1  -30    9   13 o   86.821   1.5732   76.079   1.9266   71.190   3.9014   80.849   3.8062   84.031   2.3214   89.610   2.1238 -5.578300 3.146325 
1 1 1  -30    9   14 o   36.814   1.6716   13.683   0.8693   12.813   1.7234   14.567   1.7541   35.625   2.4188   38.002   2.3079 -2.376480 3.343191 
1 1 1  -30    9   15 o   40.075   1.8882   16.270   1.0698   16.718   2.1381   15.821   2.1412   40.635   2.6309   39.515   2.7093 1.119911 3.776467 
1 1 1  -30    9   16 o   38.067   1.8725   14.738   1.0014   12.632   1.9814   16.890   2.0244   35.276   2.8085   40.857   2.4775 -5.581703 3.745058 
1 1 1  -30    9   17 o   40.042   1.8053   16.251   1.0220   15.646   2.0152   16.874   2.0736   39.282   2.5651   40.801   2.5411 -1.518654 3.610649 
1 1 1  -30    9   18 o   31.129   2.4773   10.094   1.0690   11.870   2.0797   8.2145   2.1995   34.089   3.0505   28.170   3.9041 5.919291 4.954536 
1 1 1  -30    9   19 o   32.741   2.2124   10.982   1.0233   10.202   2.0029   11.796   2.0920   31.541   3.1751   33.941   3.0819 -2.399593 4.424857 
1 1 1  -30    9   20 o   19.973   3.3468   4.3920   0.9196   4.3131   2.0828   4.4544   1.6466   19.674   5.2099   20.272   4.2025 -0.5973721 6.693594 
1 1 1  -30    9   21 o   13.856   3.6517   1.6636   0.9460   2.2764   2.1750   1.1919   1.6742   15.321   5.5288   12.391   4.7721 2.930363 7.303469 
1 1 1  -30    9   22 o   70.346   1.5989   50.329   1.5885   51.846   3.1242   48.759   3.2317   71.463   2.1859   69.229   2.3341 2.233078 3.197835 
1 1 1  -30    9   23 o   19.641   3.2495   4.3139   0.8675   4.5988   1.4899   3.9168   2.0767   20.672   3.7411   18.611   5.3143 2.060709 6.499051 
1 1 1  -30    9   24 o   19.588   3.2130   4.2220   0.8629   5.1057   1.9692   3.5328   1.5360   21.343   4.7379   17.834   4.3412 3.509483 6.426036 
1 1 1  -30    9   25 o   35.439   2.2144   12.941   1.0645   13.984   2.6051   12.220   1.8002   36.417   3.5767   34.461   2.6119 1.955879 4.428849 
1 1 1  -30    9   26 o   8.6639   2.9277  -2.2950   0.8474  -3.6434   1.3394   0.0276   2.3071   5.5942   2.7971   11.734   5.1441 -6.139445 5.855345 
1 1 1  -30    9   27 o   16.903   4.0920   3.2577   1.1781   3.2317   2.3409   3.2840   2.3716   16.847   5.7681   16.959   5.8058 -0.1125164 8.183982 
1 1 1  -30    9   28 o   78.785   1.8926   64.418   2.0606   65.437   4.7124   63.627   3.6618   78.973   2.9836   78.596   2.3295 0.3765335 3.785287 
1 1 1  -30    9   29 o   31.772   2.4912   10.787   1.1098   8.8197   2.0582   13.090   2.4084   28.598   3.5985   34.946   3.4460 -6.347353 4.982403 
1 1 1  -30    9   30 o   21.501   2.9575   5.2811   0.8746   5.6463   1.6620   4.8753   1.8463   22.721   3.6573   20.280   4.6489 2.441353 5.915048 
1 1 1  -30    9   31 o   25.499   3.6751   7.9176   1.3031   5.5726   2.5774   10.316   2.6358   20.796   5.9148   30.203   4.3635 -9.406811 7.350107 
1 1 1  -30    9   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -30    9   33 o   22.977   3.8598   7.0011   1.3944   3.3485   2.8262   10.558   2.7525   16.057   6.1968   29.897   4.6033 -13.84042 7.719523 
1 1 1  -30   10    1 o   67.029   1.6263   45.193   1.5399   45.825   3.1795   44.599   2.9860   67.473   2.3562   66.585   2.2422 0.8879623 3.252556 
1 1 1  -30   10    2 o   83.871   1.4121   70.971   1.6649   62.997   3.3638   78.784   3.2963   79.162   2.1247   88.581   1.8606 -9.419312 2.824177 
1 1 1  -30   10    3 o  124.588   1.7850  156.378   3.1447  156.236   6.3467  156.518   6.2331  124.523   2.5484  124.653   2.5002 -0.1301956 3.570065 
1 1 1  -30   10    4 o   69.906   1.6068   49.083   1.5856   44.873   3.0474   53.649   3.3055   66.784   2.2816   73.027   2.2632 -6.243233 3.213637 
1 1 1  -30   10    5 o   35.724   2.0562   12.958   1.0128   12.334   2.2856   13.455   1.8186   34.900   3.2745   36.548   2.4880 -1.648491 4.112438 
1 1 1  -30   10    6 o   54.301   1.6628   29.354   1.2639   34.425   2.8416   25.292   2.2764   58.466   2.4301   50.136   2.2702 8.329754 3.325538 
1 1 1  -30   10    7 o   83.199   1.6041   69.667   1.8859   73.842   3.8216   65.599   3.7233   85.669   2.2304   80.729   2.3060 4.939545 3.208195 
1 1 1  -30   10    8 o   44.030   1.9759   20.003   1.1805   16.690   2.6358   22.690   2.1381   40.581   3.2476   47.480   2.2516 -6.899410 3.951768 
1 1 1  -30   10    9 o   55.614   1.6664   31.254   1.2951   32.305   2.4084   30.032   2.8017   56.667   2.1251   54.562   2.5674 2.105259 3.332813 
1 1 1  -30   10   10 o   12.251   3.6960   0.1024   1.0348  -1.5944   3.2532   0.8940   1.5176   12.871   5.8414   11.631   4.5300 1.240083 7.392091 
1 1 1  -30   10   11 f   29.461   3.4344   8.5836   1.1401   10.740   3.7540   7.6431   1.6374   31.450   6.1887   27.472   2.9801 3.977587 6.868859 
1 1 1  -30   10   12 o   56.575   2.0355   32.773   1.4081   31.172   3.9936   33.645   2.1750   55.298   3.6110   57.852   1.8798 -2.554077 4.070955 
1 1 1  -30   10   13 o   23.746   3.1442   6.0725   1.0018   4.7339   2.1903   7.2008   1.8463   20.909   5.2427   26.583   3.4726 -5.674072 6.288458 
1 1 1  -30   10   14 f   30.540   2.2517   9.4744   0.9626   7.5448   1.8155   11.652   2.0490   27.209   3.3363   33.870   3.0248 -6.661072 4.503362 
1 1 1  -30   10   15 o   14.965   3.3344   2.1382   0.8749   0.4116   2.1074   3.3638   1.4961   12.230   5.1231   17.700   4.2693 -5.469553 6.668791 
1 1 1  -30   10   16 o   38.513   1.9757   14.945   1.0666   16.696   2.3716   13.514   1.9384   40.519   2.9265   36.507   2.6549 4.011753 3.951331 
1 1 1  -30   10   17 o   41.067   1.7928   17.299   1.0194   15.170   2.1934   19.148   1.9046   38.606   2.8408   43.529   2.1878 -4.922989 3.585569 
1 1 1  -30   10   18 o   70.875   1.6041   50.854   1.6007   50.642   3.3792   51.044   3.0413   70.688   2.3902   71.062   2.1399 -0.3741913 3.208135 
1 1 1  -30   10   19 o   17.492   3.2595   3.3736   0.8208   2.6911   1.9077   3.8891   1.4408   15.968   5.2071   19.016   3.9223 -3.047913 6.519073 
1 1 1  -30   10   20 o   26.661   2.8968   7.6534   1.0360   5.8122   2.0890   9.4648   2.0552   23.043   4.6955   30.278   3.3938 -7.235012 5.793606 
1 1 1  -30   10   21 o   40.152   1.8707   16.435   1.0569   16.054   1.9845   16.868   2.2610   39.700   2.4994   40.604   2.7842 -0.9047775 3.741468 
1 1 1  -30   10   22 o   62.093   1.5761   39.067   1.3796   36.670   2.6020   41.773   2.9368   60.099   2.1647   64.086   2.2913 -3.987202 3.152178 
1 1 1  -30   10   23 o   45.705   2.0857   21.489   1.3455   22.724   2.8262   20.367   2.5682   46.927   3.0113   44.483   2.8867 2.443752 4.171468 
1 1 1  -30   10   24 o   34.078   2.6212   12.275   1.2392   11.849   2.7464   12.626   2.2579   33.332   4.1197   34.823   3.2420 -1.491566 5.242379 
1 1 1  -30   10   25 o   17.408   3.6312   3.4673   0.9786   4.1103   1.7326   2.6327   2.2487   19.074   4.5905   15.742   5.6275 3.332146 7.262363 
1 1 1  -30   10   26 o   32.626   2.4984   11.440   1.1116   9.9963   2.4791   12.614   2.0152   30.429   4.0736   34.823   2.8935 -4.394444 4.996707 
1 1 1  -30   10   27 o   24.547   3.0770   6.6578   1.0415   6.5065   2.1627   6.7983   2.0091   23.970   4.6781   25.125   3.9982 -1.154554 6.153913 
1 1 1  -30   10   28 o   40.392   2.0791   17.127   1.1861   16.739   2.4177   17.501   2.3286   39.883   3.0309   40.901   2.8466 -1.017647 4.158104 
1 1 1  -30   10   29 o   13.632   2.6507   1.7059   0.7228  -1.5022   1.8739   3.7202   1.1766   8.8204   4.1412   18.443   3.3098 -9.622792 5.301355 
1 1 1  -30   10   30 o   12.091   3.4867   0.0237   1.0539   3.2563   2.4084  -2.4914   1.8739   16.251   5.8225   7.9303   3.8374 8.320858 6.973350 
1 1 1  -30   10   31 o   46.463   1.8475   22.587   1.2108   20.254   2.3132   25.150   2.5405   43.934   2.6326   48.992   2.5928 -5.058327 3.695018 
1 1 1  -30   10   32 o   23.348   3.9317   6.9801   1.2776   7.1025   2.4299   6.8444   2.6941   23.882   5.2307   22.814   5.8713 1.067389 7.863396 
1 1 1  -30   10   33 o   20.022   3.9080   5.1064   1.1167   3.6526   1.8862   7.2161   2.7371   16.903   5.1309   23.141   5.8960 -6.238531 7.815908 
1 1 1  -30   11    1 o   64.770   1.5259   42.059   1.3937   45.923   2.9614   38.624   2.6327   67.566   2.1915   61.975   2.1240 5.590511 3.051899 
1 1 1  -30   11    2 o   94.260   1.5828   89.242   2.0795   90.937   4.6387   87.865   3.7693   95.015   2.4410   93.504   2.0156 1.510841 3.165649 
1 1 1  -30   11    3 o   69.774   1.4719   49.039   1.4447   47.131   3.0259   50.783   2.7648   68.448   2.2104   71.099   1.9443 -2.650452 2.943832 
1 1 1  -30   11    4 o   9.8896   3.1111  -0.6011   0.8721  -0.3625   1.6220  -0.8786   1.8862   9.8048   4.3057   9.9744   4.4919 -0.1695709 6.222254 
1 1 1  -30   11    5 o   24.440   2.6862   6.1609   0.8921   7.9288   1.9139   4.6172   1.6712   27.957   3.4229   20.923   4.1409 7.033777 5.372497 
1 1 1  -30   11    6 o   37.120   2.0781   13.566   1.0635   18.576   2.5375   9.9502   1.8309   42.864   2.9599   31.376   2.9177 11.48822 4.156188 
1 1 1  -30   11    7 o   47.265   1.7984   22.911   1.1662   19.390   2.5436   25.891   2.1535   43.796   2.9040   50.735   2.1223 -6.939339 3.596809 
1 1 1  -30   11    8 o   56.838   1.7488   32.745   1.3849   30.674   3.0013   34.520   2.5713   55.111   2.7230   58.565   2.1952 -3.454082 3.497680 
1 1 1  -30   11    9 o   45.574   1.7900   20.461   1.1155   17.756   1.8770   24.422   2.7494   41.993   2.2349   49.154   2.7968 -7.160595 3.580023 
1 1 1  -30   11   10 o   62.250   2.0788   39.157   1.4172   39.398   4.7585   39.054   2.0183   62.122   3.8300   62.377   1.6178 -0.2547989 4.157629 
1 1 1  -30   11   11 o   30.736   2.8537   9.2440   0.9326   10.740   3.3853   8.6753   1.2872   32.122   5.2694   29.350   2.1928 2.772043 5.707472 
1 1 1  -30   11   12 o   46.764   1.8231   20.298   1.0031   27.722   3.3515   17.126   1.4316   52.240   3.2078   41.289   1.7336 10.95131 3.646295 
1 1 1  -30   11   13 o   88.354   1.5617   78.864   1.9452   72.511   3.9199   85.122   3.8615   84.780   2.3118   91.927   2.1003 -7.147003 3.123392 
1 1 1  -30   11   14 o   90.442   1.5648   82.516   2.0014   82.637   4.0212   82.397   3.9844   90.504   2.2216   90.379   2.2043 0.1251373 3.129570 
1 1 1  -30   11   15 o   47.277   1.7111   22.708   1.1352   20.714   2.3531   24.567   2.1934   45.222   2.6018   49.333   2.2231 -4.110779 3.422176 
1 1 1  -30   11   16 o   40.476   1.8000   17.083   0.9835   13.256   2.1504   20.309   1.8125   36.077   2.9803   44.876   2.0194 -8.798840 3.600048 
1 1 1  -30   11   17 o   82.334   1.6746   68.674   1.9492   66.954   3.9137   70.379   3.8830   81.290   2.4073   83.379   2.3285 -2.088394 3.349172 
1 1 1  -30   11   18 o   15.190   3.3820   2.3990   0.8331   1.6497   1.8801   2.9952   1.4961   13.765   5.1179   16.616   4.4226 -2.851540 6.763994 
1 1 1  -30   11   19 o   34.593   2.0376   11.999   0.9791   9.6246   1.7111   15.176   2.2886   30.696   2.7871   38.489   2.9731 -7.793175 4.075212 
1 1 1  -30   11   20 o   28.054   2.3887   8.0787   0.9408   7.4496   1.7265   8.8320   2.0675   26.904   3.2086   29.204   3.5397 -2.300287 4.777455 
1 1 1  -30   11   21 o   35.204   1.8627   12.660   0.9266   12.537   1.8893   12.780   1.8186   35.017   2.6976   35.391   2.5694 -0.3733368 3.725443 
1 1 1  -30   11   22 o   11.809   3.4482   0.6539   0.9241   0.3963   2.1320   0.8509   1.6312   12.027   5.1006   11.591   4.6417 0.4358549 6.896441 
1 1 1  -30   11   23 o   11.466   3.2612   0.5986   0.8549  -0.4577   1.8309   1.5237   1.6036   10.072   4.4840   12.859   4.7367 -2.787088 6.522460 
1 1 1  -30   11   24 o   17.294   3.2124   3.3202   0.8033   4.3284   1.7388   2.4545   1.4930   19.662   4.5143   14.927   4.5717 4.735896 6.424897 
1 1 1  -30   11   25 o   35.255   2.4578   13.065   1.2177   15.403   2.5713   10.961   2.3132   38.306   3.3562   32.203   3.5916 6.102798 4.915627 
1 1 1  -30   11   26 o   19.878   3.7670   4.6410   1.0943   3.6557   2.1289   5.6832   2.2518   17.676   5.4683   22.080   5.1824 -4.403660 7.533950 
1 1 1  -30   11   27 f   9.8840   3.0836  -0.4598   0.8791   0.5806   1.7265  -1.5391   1.7910   11.134   4.6488   8.6334   4.0525 2.501041 6.167151 
1 1 1  -30   11   28 o   42.316   2.0993   18.811   1.2524   19.234   2.6388   18.429   2.3839   42.681   3.0913   41.951   2.8412 0.7300377 4.198694 
1 1 1  -30   11   29 o   22.717   3.4733   6.1410   1.0866   7.1485   2.1504   5.1118   2.1965   24.954   4.4706   20.480   5.3168 4.474264 6.946570 
1 1 1  -30   11   30 o   14.337   3.8806   1.9219   1.0832   4.1533   2.7341   0.4577   1.7940   17.840   6.2221   10.833   4.6392 7.006630 7.761245 
1 1 1  -30   11   31 o   29.480   3.1216   9.9595   1.2985   10.780   2.6266   9.1576   2.5682   30.807   4.2629   28.152   4.5612 2.654989 6.243136 
1 1 1  -30   11   32 o   21.362   3.7085   5.6975   1.0852   5.4835   1.8616   5.9965   2.6020   21.483   4.4798   21.242   5.9113 0.2405128 7.417036 
1 1 1  -30   11   33 o   14.052   3.8157   2.3009   1.0594   2.1166   2.5375   2.4330   1.8186   13.969   5.7127   14.136   5.0601 -0.1669226 7.631494 
1 1 1  -30   12    1 o   29.497   2.6307   9.0761   1.0193   7.8059   2.4699   9.9686   1.7357   27.579   4.4779   31.416   2.7624 -3.837650 5.261419 
1 1 1  -30   12    2 o   77.952   1.5955   61.388   1.7487   53.603   3.4867   69.221   3.5082   72.945   2.3900   82.959   2.1144 -10.01456 3.191035 
1 1 1  -30   12    3 o  103.704   1.6638  108.383   2.4364  110.831   4.7647  105.821   4.9859  104.929   2.2704  102.479   2.4326 2.449219 3.327528 
1 1 1  -30   12    4 o   85.669   1.5942   73.874   1.9135   73.866   4.1533   73.882   3.5482   85.621   2.4254   85.718   2.0697 -0.9683228E-01 3.188462 
1 1 1  -30   12    5 o   77.761   1.5450   60.808   1.6941   61.692   3.5604   60.005   3.2317   78.280   2.2742   77.243   2.0919 1.037544 3.089993 
1 1 1  -30   12    6 o   25.191   2.8101   6.5708   0.9755   5.7631   1.9046   7.4189   1.9999   23.389   4.2265   26.992   3.7045 -3.603468 5.620217 
1 1 1  -30   12    7 o   97.863   1.5848   96.223   2.1758   99.195   4.7370   93.699   4.0243   99.213   2.3873   96.514   2.0848 2.699516 3.169502 
1 1 1  -30   12    8 o   68.275   1.5956   46.709   1.5294   43.616   2.8109   50.399   3.3546   65.834   2.1348   70.716   2.3719 -4.881981 3.191129 
1 1 1  -30   12    9 o  138.435   2.4410  193.564   4.1693  199.452   11.965  190.415   6.3990  139.410   4.2915  137.461   2.3276 1.948593 4.882025 
1 1 1  -30   12   10 o   33.402   3.5483   13.116   1.1191   8.8996   3.8062   14.872   1.5852   28.359   6.7905   38.444   2.0616 -10.08504 7.096535 
1 1 1  -30   12   11 o   85.500   2.0082   71.318   1.9735   81.611   6.4758   66.807   2.8385   89.453   3.6197   81.548   1.7404 7.904778 4.016335 
1 1 1  -30   12   12 o   45.041   2.1172   20.986   1.1758   19.191   3.2471   22.005   1.8432   43.320   3.7478   46.763   1.9708 -3.443340 4.234411 
1 1 1  -30   12   13 o   76.495   1.6870   59.151   1.7983   58.540   3.9752   59.655   3.2840   76.059   2.6132   76.931   2.1344 -0.8721313 3.374065 
1 1 1  -30   12   14 o   24.471   2.7512   5.9443   0.9107   7.5295   2.3347   4.9306   1.4930   26.973   4.3279   21.970   3.3979 5.003256 5.502371 
1 1 1  -30   12   15 o   14.634   3.5719   2.0664   0.9006   1.6865   1.7234   2.4822   1.8862   13.654   4.9220   15.615   5.1777 -1.960813 7.143866 
1 1 1  -30   12   16 o   39.745   1.9352   16.011   1.0747   16.558   2.3839   15.563   1.9569   40.307   2.9571   39.183   2.4971 1.124382 3.870409 
1 1 1  -30   12   17 o   27.175   2.0285   7.5056   0.7709   7.7783   1.7050   7.2806   1.4070   27.583   3.0906   26.767   2.6282 0.8158379 4.056979 
1 1 1  -30   12   18 o   13.331   3.4022   1.5998   0.8308   2.0091   1.4868   1.0813   1.8831   13.987   4.5970   12.674   5.0167 1.312867 6.804408 
1 1 1  -30   12   19 o   22.055   2.7118   5.1102   0.8204   5.5019   1.8033   4.7831   1.5053   22.606   4.1430   21.504   3.5000 1.101608 5.423521 
1 1 1  -30   12   20 o   33.353   2.2607   11.467   1.0635   10.377   2.1012   12.583   2.1535   31.712   3.3130   34.994   3.0769 -3.282391 4.521460 
1 1 1  -30   12   21 o   20.274   3.6378   4.5305   1.0672   6.5925   2.3654   2.8355   1.9446   24.342   5.0299   16.206   5.2567 8.136379 7.275502 
1 1 1  -30   12   22 o   15.332   3.7515   2.3730   1.0210   1.4868   2.2610   3.1027   1.8616   13.930   5.5024   16.734   5.1009 -2.803850 7.502987 
1 1 1  -30   12   23 o   26.338   2.6469   7.2646   0.9813   6.3590   1.8340   8.3067   2.1105   24.586   3.7298   28.090   3.7566 -3.503910 5.293724 
1 1 1  -30   12   24 o   32.781   2.6595   11.574   1.1885   15.256   2.4207   8.0241   2.3347   38.263   3.1633   27.299   4.2763 10.96458 5.319098 
1 1 1  -30   12   25 o   11.915   3.5816   0.4609   1.0292   1.1459   2.3869  -0.0584   1.8094   13.390   5.5191   10.439   4.5661 2.951518 7.163131 
1 1 1  -30   12   26 o   26.051   2.9437   7.5341   1.0306   5.7201   2.0736   9.3266   2.0490   22.391   4.7720   29.712   3.4481 -7.321018 5.887390 
1 1 1  -30   12   27 o   13.868   3.6098   0.6248   1.0412   4.8875   2.6972  -2.0552   1.6957   19.871   6.1567   7.8661   3.7708 12.00469 7.219692 
1 1 1  -30   12   28 o   35.286   2.5432   13.384   1.2665   12.681   2.4146   14.159   2.6634   34.372   3.5125   36.199   3.6788 -1.827549 5.086375 
1 1 1  -30   12   29 o   20.118   3.6623   5.0246   1.0594   3.8984   2.5743   5.8122   1.8002   17.613   6.0477   22.623   4.1322 -5.009563 7.324564 
1 1 1  -30   12   30 o   37.191   2.3431   14.693   1.2085   13.160   2.1166   16.733   2.8170   35.192   3.0073   39.190   3.5941 -3.998528 4.686245 
1 1 1  -30   12   31 o   39.702   2.3827   17.190   1.3259   17.845   2.5098   16.457   2.8109   40.772   3.0779   38.632   3.6380 2.140003 4.765364 
1 1 1  -30   12   32 o   7.8270   2.6284  -1.3180   0.7036  -0.3318   1.8002  -1.9507   1.1551   9.6877   4.3741   5.9663   2.9158 3.721433 5.256879 
1 1 1  -30   13    1 o   57.817   1.6721   33.720   1.3617   29.485   2.6604   38.160   2.7894   54.076   2.4598   61.557   2.2657 -7.481564 3.344260 
1 1 1  -30   13    2 o   46.256   2.0519   21.428   1.3246   24.017   3.0106   19.394   2.3654   48.691   3.0915   43.821   2.6990 4.869938 4.103855 
1 1 1  -30   13    3 o   46.697   1.9649   22.173   1.2855   18.967   2.5928   25.326   2.5498   43.288   2.9948   50.105   2.5444 -6.816925 3.929728 
1 1 1  -30   13    4 o   73.426   1.6744   54.286   1.7367   52.943   3.3577   55.726   3.5973   72.498   2.3157   74.355   2.4190 -1.856697 3.348755 
1 1 1  -30   13    5 o   58.903   1.7109   34.944   1.4240   36.474   2.9399   33.506   2.7617   60.148   2.4439   57.659   2.3949 2.489483 3.421713 
1 1 1  -30   13    6 o   51.471   1.7611   26.722   1.2818   26.180   2.5559   27.267   2.5713   50.944   2.5085   51.998   2.4725 -1.053753 3.522192 
1 1 1  -30   13    7 o   47.313   1.9959   22.621   1.3347   23.630   2.7402   21.664   2.6020   48.338   2.8345   46.287   2.8107 2.050259 3.991753 
1 1 1  -30   13    8 o   54.974   1.7589   30.390   1.3606   26.008   2.5682   35.328   2.8938   50.765   2.5295   59.184   2.4448 -8.419003 3.517845 
1 1 1  -30   13    9 o   56.451   2.3882   32.274   1.4563   32.704   4.9797   32.096   2.0582   56.386   4.4158   56.516   1.8209 -0.1302795 4.776470 
1 1 1  -30   13   10 o   49.966   2.1852   25.483   1.3322   24.813   3.8185   25.842   2.0459   49.254   3.8763   50.678   2.0186 -1.424286 4.370414 
1 1 1  -30   13   11 o   54.403   2.2637   28.754   1.3852   33.712   4.7063   26.686   1.9630   57.297   4.1070   51.510   1.9055 5.786591 4.527464 
1 1 1  -30   13   12 o   71.197   2.0469   51.191   1.7113   52.080   5.2562   50.762   2.5375   71.341   3.6838   71.053   1.7856 0.2879715 4.093776 
1 1 1  -30   13   13 o   22.017   3.1437   5.1641   0.9347   4.7585   2.1565   5.4743   1.6497   20.905   5.1782   23.129   3.5662 -2.224169 6.287425 
1 1 1  -30   13   14 o  101.277   1.5966  103.564   2.2691  103.797   4.8906  103.364   4.2332  101.312   2.4136  101.242   2.0907 0.7089996E-01 3.193186 
1 1 1  -30   13   15 o   70.481   1.4086   50.071   1.4034   47.748   2.7525   52.488   2.8631   68.812   2.0000   72.151   1.9841 -3.339523 2.817234 
1 1 1  -30   13   16 o   13.991   3.0474   1.9588   0.7024   2.9983   1.4346   0.9615   1.3763   16.657   4.2831   11.326   4.3360 5.330908 6.094739 
1 1 1  -30   13   17 o   54.662   1.6344   30.234   1.2619   28.161   2.4422   32.450   2.6112   52.724   2.3161   56.599   2.3067 -3.875282 3.268808 
1 1 1  -30   13   18 o   23.490   2.7215   5.8975   0.8430   5.3361   1.9415   6.3283   1.4899   22.127   4.5432   24.853   2.9975 -2.725437 5.442940 
1 1 1  -30   13   19 o   52.681   1.5611   28.077   1.1607   26.465   2.2118   29.857   2.4422   51.108   2.1639   54.255   2.2507 -3.147064 3.122199 
1 1 1  -30   13   20 o   32.533   2.3905   10.985   1.0905   10.389   2.3040   11.520   2.0705   31.605   3.6449   33.461   3.0939 -1.855871 4.781004 
1 1 1  -30   13   21 o   45.476   1.8766   21.197   1.1864   20.764   2.6327   21.553   2.1596   44.940   2.9291   46.012   2.3468 -1.072052 3.753267 
1 1 1  -30   13   22 o   16.000   3.4605   2.7326   0.9215   3.9782   1.7418   1.3332   1.9569   18.888   4.6386   13.111   5.1364 5.776288 6.920942 
1 1 1  -30   13   23 o   28.802   2.9969   9.1064   1.1545   7.4004   2.4299   10.651   2.1995   25.699   4.9035   31.905   3.4470 -6.205629 5.993854 
1 1 1  -30   13   24 o   9.6094   3.0239  -0.2986   0.7253   0.6021   2.0644  -0.7864   1.1182   12.021   5.0545   7.1981   3.3210 4.822586 6.047878 
1 1 1  -30   13   25 f   21.928   2.8457   5.2540   0.8622   5.8737   1.7572   4.6571   1.6927   23.467   3.7439   20.389   4.2866 3.078390 5.691345 
1 1 1  -30   13   26 o   13.427   3.7832   1.2801   1.0961   0.2703   2.0337   2.4607   2.3777   11.415   4.9152   15.440   5.7525 -4.024994 7.566451 
1 1 1  -30   13   27 o   14.905   3.8201   2.4035   1.0294   2.3347   1.8647   2.4883   2.2979   14.586   5.1335   15.224   5.6585 -0.6381245 7.640152 
1 1 1  -30   13   28 o   30.010   2.7902   9.7151   1.1608   11.219   2.7156   8.5924   2.0275   31.787   4.2716   28.233   3.5907 3.554102 5.580321 
1 1 1  -30   13   29 o   14.114   3.0401   1.0674   0.9195   5.1548   1.9876  -2.4515   1.7111   20.727   4.8716   7.5002   3.6381 13.22681 6.080134 
1 1 1  -30   13   30 o   31.880   2.6672   11.244   1.1407   10.457   2.6941   11.821   1.9784   30.363   4.4365   33.397   2.9619 -3.033688 5.334357 
1 1 1  -30   13   31 o   13.750   3.5379   0.4400   0.8666  -1.9968   1.2288   6.2699   2.9399   6.2108   3.0297   21.289   6.3944 -15.07789 7.075821 
1 1 1  -30   13   32 o   30.269   2.6468   9.9329   1.0947   6.6908   1.8708   14.506   2.6388   24.412   3.8318   36.126   3.6522 -11.71412 5.293536 
1 1 1  -30   14    1 o   66.756   1.5305   44.583   1.4231   47.625   3.2256   42.182   2.5467   68.742   2.3462   64.769   1.9660 3.972679 3.060968 
1 1 1  -30   14    2 o   78.059   1.4232   61.201   1.5634   62.675   3.3393   59.904   2.9399   78.918   2.1157   77.200   1.9041 1.718079 2.846318 
1 1 1  -30   14    3 o  127.579   1.8280  163.927   3.2862  171.909   7.0011  156.865   6.1931  130.453   2.6834  124.705   2.4831 5.748436 3.656007 
1 1 1  -30   14    4 o   21.599   3.6397   5.0808   1.1030   3.9844   2.3808   6.0273   2.0552   19.342   5.7432   23.855   4.4727 -4.513874 7.279344 
1 1 1  -30   14    5 o   55.914   1.7267   31.602   1.3592   27.774   2.6880   35.518   2.7494   52.457   2.5621   59.372   2.3154 -6.914734 3.453359 
1 1 1  -30   14    6 o   79.013   1.5145   62.930   1.6848   64.616   3.2287   61.090   3.5236   80.151   2.0141   77.874   2.2624 2.276917 3.029004 
1 1 1  -30   14    7 o   64.481   1.5798   41.850   1.4396   40.348   2.7986   43.441   2.9645   63.295   2.2108   65.667   2.2572 -2.371784 3.159501 
1 1 1  -30   14    8 o   45.853   1.8987   21.300   1.2270   19.713   2.4883   22.843   2.4207   44.140   2.8187   47.567   2.5446 -3.426907 3.797349 
1 1 1  -30   14    9 o   73.135   1.8949   54.417   1.6728   52.986   4.8753   55.164   2.5467   72.165   3.3779   74.105   1.7183 -1.940521 3.789786 
1 1 1  -30   14   10 o   54.319   2.4905   30.645   1.4420   28.742   4.8845   31.442   2.0459   52.714   4.6330   55.924   1.8292 -3.209259 4.981004 
1 1 1  -30   14   11 o   20.216   3.5508   4.6822   0.9826   1.0476   3.3608   6.1839   1.3885   15.731   6.5217   24.702   2.8106 -8.971044 7.101508 
1 1 1  -30   14   12 o   31.028   3.7024   9.8860   1.1862   11.240   4.2424   9.3604   1.6466   31.663   6.8914   30.393   2.7088 1.269583 7.404706 
1 1 1  -30   14   13 o   49.531   1.7140   24.460   1.1812   28.398   2.7341   21.464   2.0797   52.954   2.5815   46.107   2.2554 6.847866 3.427974 
1 1 1  -30   14   14 o   41.838   1.8431   17.705   1.0365   17.974   2.5467   17.520   1.7480   42.005   3.0314   41.670   2.0974 0.3346901 3.686255 
1 1 1  -30   14   15 o   46.593   1.6825   21.784   1.0824   23.578   2.5344   20.447   1.8893   48.187   2.6298   44.998   2.0993 3.188751 3.364902 
1 1 1  -30   14   16 o   56.682   1.6258   32.526   1.3032   32.109   2.5835   32.950   2.6296   56.317   2.2938   57.047   2.3048 -0.7300301 3.251691 
1 1 1  -30   14   17 o   31.999   2.2151   10.491   1.0003   10.752   2.0920   10.251   1.9169   32.355   3.2330   31.643   3.0290 0.7112961 4.430206 
1 1 1  -30   14   18 o   43.296   1.7258   19.054   1.0555   20.463   2.1565   17.704   2.0675   44.874   2.4029   41.719   2.4779 3.155334 3.451619 
1 1 1  -30   14   19 o   33.293   2.3951   11.454   1.1169   11.412   2.4207   11.489   2.0736   33.151   3.6511   33.435   3.1009 -0.2843590 4.790222 
1 1 1  -30   14   20 o   22.677   3.2683   5.7151   1.0254   3.9352   2.1043   7.4066   1.9999   18.722   5.3507   26.632   3.7546 -7.909966 6.536570 
1 1 1  -30   14   21 o   25.549   2.4475   6.7485   0.8712   6.3590   1.5606   7.2407   1.9722   24.807   3.1455   26.292   3.7506 -1.485481 4.894986 
1 1 1  -30   14   22 o   38.659   2.1344   15.506   1.1581   17.716   2.3255   13.314   2.3071   41.501   2.8018   35.817   3.2206 5.683559 4.268778 
1 1 1  -30   14   23 o   37.755   2.2601   15.242   1.1418   12.334   2.5835   17.544   2.0459   34.137   3.7841   41.373   2.4726 -7.236099 4.520293 
1 1 1  -30   14   24 o   29.678   2.5286   9.2933   1.0571   9.0747   1.9999   9.5386   2.2426   29.383   3.4031   29.973   3.7409 -0.5902462 5.057218 
1 1 1  -30   14   25 o   52.357   2.0242   28.331   1.4909   32.296   3.2317   24.935   2.7679   55.711   2.9005   49.002   2.8242 6.708885 4.048327 
1 1 1  -30   14   26 o   25.720   2.8281   7.2983   0.9566   7.8367   1.6927   6.5987   2.1995   27.356   3.0938   24.084   4.7351 3.271460 5.656177 
1 1 1  -30   14   27 o   39.471   2.0827   16.176   1.1488   18.718   2.6051   14.171   2.0552   42.117   3.0926   36.826   2.7904 5.290833 4.165410 
1 1 1  -30   14   28 o   65.303   1.7741   44.211   1.6293   42.728   3.0443   45.917   3.5051   64.261   2.3687   66.345   2.6416 -2.083984 3.548111 
1 1 1  -30   14   29 o   20.997   3.4767   5.2216   0.9834   6.2177   2.4023   4.5312   1.6650   22.306   5.4287   19.688   4.3451 2.618095 6.953410 
1 1 1  -30   14   30 o   17.928   3.8131   3.9027   1.0806   2.3194   1.9722   5.8214   2.3900   14.341   5.2559   21.516   5.5259 -7.174089 7.626258 
1 1 1  -30   14   31 f   17.234   3.9243   3.7639   1.0873   4.8261   2.3962   2.8815   1.9907   19.147   5.7772   15.321   5.3125 3.826098 7.848502 
1 1 1  -30   14   32 o   16.347   3.6756   2.9093   1.0923   0.1966   1.9231   6.4758   2.5283   10.567   4.6619   22.126   5.6838 -11.55914 7.351103 
1 1 1  -30   15    1 o   46.058   2.0602   21.742   1.3171   17.169   2.6511   26.256   2.6173   41.122   3.2235   50.994   2.5663 -9.871910 4.120343 
1 1 1  -30   15    2 o   83.709   1.5122   70.090   1.7672   75.433   3.9782   65.821   3.1795   86.518   2.2991   80.901   1.9651 5.616325 3.024446 
1 1 1  -30   15    3 o   14.145   3.6314   1.7442   0.9398   1.4899   1.8217   2.0152   1.9415   13.509   5.0348   14.781   5.2345 -1.271973 7.262846 
1 1 1  -30   15    4 o   80.932   1.5307   66.114   1.7432   62.669   3.6219   69.310   3.3608   78.860   2.2964   83.004   2.0245 -4.144455 3.061355 
1 1 1  -30   15    5 o   50.236   1.8653   25.551   1.3196   24.235   2.7279   26.785   2.5559   48.950   2.7864   51.521   2.4804 -2.571102 3.730534 
1 1 1  -30   15    6 o   27.421   3.1388   8.0723   1.1420   10.623   2.2671   5.4835   2.3009   32.298   3.5097   22.544   5.2048 9.754406 6.277556 
1 1 1  -30   15    7 o   63.037   1.6744   40.017   1.4901   41.813   3.1181   38.372   2.8539   64.378   2.4217   61.696   2.3129 2.681664 3.348738 
1 1 1  -30   15    8 f   30.517   2.7798   9.6876   1.1696   7.3298   2.3531   12.018   2.3255   26.673   4.4112   34.362   3.3839 -7.688986 5.559597 
1 1 1  -30   15    9 o   78.295   2.0216   62.409   1.7565   61.342   5.7539   62.878   2.5283   77.458   3.7142   79.132   1.5975 -1.673355 4.043140 
1 1 1  -30   15   10 o   19.436   4.2456   3.6644   1.0646   5.1395   3.7294   3.0751   1.4899   21.930   7.2805   16.942   4.3698 4.988247 8.491236 
1 1 1  -30   15   11 o   81.312   2.1957   66.844   1.9886   68.377   6.5587   66.177   2.8539   81.502   4.0237   81.122   1.7590 0.3800583 4.391347 
1 1 1  -30   15   12 o   41.808   2.5509   17.882   1.2149   17.974   3.8615   17.839   1.7725   41.555   4.6462   42.060   2.1072 -0.5046616 5.101721 
1 1 1  -30   15   13 o   60.883   1.4986   37.176   1.2832   42.827   2.7832   32.342   2.3808   65.145   2.1362   56.620   2.1024 8.525185 2.997242 
1 1 1  -30   15   14 o   67.819   1.7050   46.238   1.6218   51.441   3.5942   41.960   2.9553   71.230   2.5230   64.409   2.2942 6.821236 3.410071 
1 1 1  -30   15   15 o   39.340   1.9455   15.991   1.0577   12.601   2.1658   19.228   2.0675   35.114   3.0839   43.566   2.3728 -8.452412 3.891075 
1 1 1  -30   15   16 o   29.071   2.2397   8.6701   0.9187   8.9364   1.7910   8.3896   1.8862   29.559   3.0294   28.582   3.2997 0.9778290 4.479446 
1 1 1  -30   15   17 o   38.325   1.5876   14.915   0.8511   14.613   1.8463   15.173   1.5790   37.919   2.4345   38.731   2.0384 -0.8116989 3.175200 
1 1 1  -30   15   18 o   39.285   2.0234   15.791   1.1227   15.741   2.3101   15.839   2.1842   39.197   2.9468   39.373   2.7737 -0.1759796 4.046885 
1 1 1  -30   15   19 o   66.760   1.5963   45.149   1.5002   47.121   3.2133   43.423   2.8140   68.077   2.3601   65.442   2.1499 2.634514 3.192518 
1 1 1  -30   15   20 o   43.959   1.8261   19.794   1.1195   24.717   2.3501   15.314   2.1381   49.263   2.3853   38.655   2.7656 10.60767 3.652151 
1 1 1  -30   15   21 o   71.392   1.5641   51.886   1.5753   50.454   3.2471   53.235   3.0597   70.382   2.3068   72.401   2.1130 -2.019188 3.128260 
1 1 1  -30   15   22 o   10.230   3.1279  -0.3394   0.8645   0.9769   1.8432  -1.5022   1.6282   12.219   4.9169   8.2412   3.8676 3.977579 6.255725 
1 1 1  -30   15   23 o   15.620   3.5543   2.6282   0.9292   1.5698   1.8401   3.7079   1.8770   13.235   5.0292   18.006   5.0240 -4.770490 7.108644 
1 1 1  -30   15   24 o   14.966   3.8163   2.3411   1.0352   2.4668   1.9753   2.2026   2.1750   15.128   5.2875   14.804   5.5046 0.3244658 7.632688 
1 1 1  -30   15   25 o   9.4464   3.0166  -1.0809   0.9054  -2.5528   1.8248   0.3686   1.7971   7.8950   3.8145   10.998   4.6743 -3.102820 6.033177 
1 1 1  -30   15   26 o   37.008   2.1498   14.279   1.1093   15.262   2.5006   13.495   1.9937   37.999   3.2904   36.017   2.7678 1.981567 4.299662 
1 1 1  -30   15   27 o   26.283   3.2519   7.8872   1.1718   8.8043   2.3132   6.9458   2.3747   28.304   4.0863   24.261   5.0598 4.043325 6.503824 
1 1 1  -30   15   28 o   25.327   3.1515   7.2459   1.0942   5.6740   1.9968   9.1515   2.4207   22.006   4.6775   28.648   4.2249 -6.641918 6.303060 
1 1 1  -30   15   29 o   17.604   4.2223   3.9056   1.2485   4.9889   2.7648   3.0136   2.2764   19.391   6.2659   15.816   5.6612 3.575514 8.444546 
1 1 1  -30   15   30 o   12.457   3.6327   1.2356   1.0253   1.1459   1.8616   1.3455   2.2825   11.990   4.8965   12.924   5.3674 -0.9345989 7.265313 
1 1 1  -30   15   31 o   21.667   3.4494   5.8872   1.0464   7.1209   1.8432   4.2670   2.4207   25.378   3.6315   17.957   5.8656 7.421181 6.898797 
1 1 1  -30   15   32 o   11.991   3.4933   0.4883   1.1055  -2.3685   2.8047   2.3470   1.8248   10.024   4.8160   13.958   5.0615 -3.933960 6.986578 
1 1 1  -30   16    1 o  119.428   1.6423  142.863   2.7413  154.792   6.1501  133.269   4.9459  123.825   2.4834  115.031   2.1498 8.793846 3.284661 
1 1 1  -30   16    2 o   60.790   1.6509   37.259   1.4191   38.001   2.8662   36.532   2.8109   61.389   2.3345   60.191   2.3350 1.197887 3.301781 
1 1 1  -30   16    3 o   90.500   1.7027   82.371   2.1732   90.151   4.6111   75.436   4.1103   94.519   2.4392   86.482   2.3764 8.037575 3.405461 
1 1 1  -30   16    4 o   61.314   1.6302   37.879   1.4107   38.474   2.9430   37.331   2.7095   61.759   2.3826   60.869   2.2257 0.8907318 3.260453 
1 1 1  -30   16    5 o   19.278   3.8637   3.9963   1.1013   4.1441   2.1228   3.8369   2.2886   19.599   5.2915   18.957   5.6313 0.6419659 7.727328 
1 1 1  -30   16    6 o   71.605   1.6646   51.647   1.6794   53.161   3.5635   50.298   3.1764   72.569   2.4553   70.641   2.2483 1.927765 3.329128 
1 1 1  -30   16    7 o   8.8858   2.8033  -0.5334   0.7161  -0.4301   1.3609  -0.6482   1.5114   8.7755   3.8900   8.9961   4.0375 -0.2205276 5.606565 
1 1 1  -30   16    8 o   42.733   2.4211   19.691   1.1030   16.063   3.5635   21.317   1.5974   39.411   4.5209   46.054   1.7343 -6.642960 4.842181 
1 1 1  -30   16    9 o   59.569   1.9205   33.274   1.3401   44.175   4.4698   28.606   1.9139   65.803   3.3963   53.335   1.7942 12.46833 3.841095 
1 1 1  -30   16   10 o   18.278   3.8003   3.3311   0.8970   1.1244   3.9414   3.9813   1.1612   16.758   7.0121   19.798   2.9326 -3.040176 7.600616 
1 1 1  -30   16   11 o   56.916   1.9808   32.545   1.3886   34.004   4.0151   31.774   2.1228   57.653   3.4821   56.178   1.8893 1.475258 3.961623 
1 1 1  -30   16   12 o   34.449   2.9606   11.234   1.1505   15.348   4.0520   9.6031   1.6067   38.118   5.3151   30.781   2.6099 7.337080 5.921265 
1 1 1  -30   16   13 o   54.423   1.5854   29.959   1.2188   28.124   2.4269   31.811   2.4484   52.733   2.3011   56.114   2.1816 -3.381592 3.170891 
1 1 1  -30   16   14 o   17.105   3.4833   3.1087   0.9668   1.3517   2.1873   4.5005   1.7326   13.802   5.4245   20.408   4.3714 -6.606174 6.966658 
1 1 1  -30   16   15 o   39.808   1.8877   16.109   1.0598   16.352   2.2241   15.888   2.0244   40.067   2.7755   39.549   2.5594 0.5183411 3.775455 
1 1 1  -30   16   16 o   33.106   2.0960   11.219   0.9806   11.858   1.9845   10.595   1.9384   34.051   2.9140   32.162   3.0135 1.888611 4.192021 
1 1 1  -30   16   17 o  102.284   1.6100  106.049   2.3219  108.266   4.8906  104.046   4.4206  103.241   2.3686  101.327   2.1813 1.913040 3.219989 
1 1 1  -30   16   18 o   76.774   1.7125   59.965   1.8583   58.887   3.7632   61.016   3.6710   76.064   2.4737   77.483   2.3689 -1.418900 3.425046 
1 1 1  -30   16   19 o   35.616   2.1743   13.239   1.0278   12.128   2.4945   14.018   1.7480   34.115   3.6559   37.117   2.3546 -3.002197 4.348587 
1 1 1  -30   16   20 o   12.047   2.8749   0.2168   0.7546   3.4253   1.7234  -2.2825   1.3425   17.539   4.7825   6.5542   3.1917 10.98463 5.749734 
1 1 1  -30   16   21 o   21.720   3.4087   5.1876   1.0135   6.9120   2.3194   3.8492   1.8002   24.926   4.8247   18.513   4.8167 6.413227 6.817452 
1 1 1  -30   16   22 o   32.425   2.3567   11.076   1.0617   9.8888   2.2671   12.122   1.9968   30.613   3.7029   34.236   2.9162 -3.622740 4.713356 
1 1 1  -30   16   23 o   13.797   3.2100   1.1337   0.8001  -0.8878   1.2595   4.6541   2.1934   7.6103   3.5163   19.984   5.3714 -12.37397 6.419992 
1 1 1  -30   16   24 o   24.663   3.4770   6.9136   1.1814   6.4573   2.5160   7.3175   2.2272   23.400   5.4689   25.926   4.2953 -2.526342 6.953974 
1 1 1  -30   16   25 o   68.025   1.6497   47.397   1.5846   44.277   3.0413   50.792   3.3085   65.705   2.3143   70.345   2.3516 -4.640144 3.299459 
1 1 1  -30   16   26 o   25.328   3.2381   7.4151   1.0350   6.4727   2.6051   8.0363   1.7172   23.045   5.6809   27.612   3.1096 -4.567118 6.476257 
1 1 1  -30   16   27 o   20.073   3.6253   4.8829   1.0587   6.0518   2.0306   3.6096   2.2118   22.891   4.5972   17.255   5.6068 5.636686 7.250556 
1 1 1  -30   16   28 f   38.981   2.2912   16.236   1.2462   20.490   2.6849   12.552   2.3255   43.873   3.0599   34.089   3.4110 9.784008 4.582336 
1 1 1  -30   16   29 o   20.773   3.6633   5.2308   1.0804   3.9229   1.9999   6.7676   2.3501   17.871   5.2519   23.676   5.1085 -5.804926 7.326595 
1 1 1  -30   16   30 o   8.5180   2.8248  -2.0827   0.8647   0.4516   1.9538  -4.0950   1.5514   11.071   4.7930   5.9650   2.9908 5.106043 5.649595 
1 1 1  -30   16   31 o   18.962   3.8933   4.6284   1.0786   4.5220   1.7787   4.7923   2.7402   19.290   4.6566   18.635   6.2407 0.6544704 7.786575 
1 1 1  -30   17    1 o   13.246   3.7156   1.0242   1.0503   0.4270   2.1934   1.5729   2.0152   12.495   5.2298   13.997   5.2793 -1.502261 7.431111 
1 1 1  -30   17    2 o   25.099   3.0960   6.5389   1.0712   7.3482   2.3624   5.8675   1.9599   26.680   4.4272   23.518   4.3290 3.162037 6.191940 
1 1 1  -30   17    3 o   25.100   2.8849   6.5139   0.9988   7.5110   2.1719   5.6648   1.8493   27.052   4.0144   23.149   4.1444 3.903009 5.769859 
1 1 1  -30   17    4 o   53.281   1.8461   28.483   1.3806   32.320   3.0505   25.310   2.5221   56.514   2.6989   50.049   2.5196 6.465073 3.692234 
1 1 1  -30   17    5 o   50.415   1.8790   25.710   1.3383   25.915   2.7556   25.516   2.6020   50.596   2.7231   50.234   2.5899 0.3621559 3.758015 
1 1 1  -30   17    6 o   82.700   1.6323   69.026   1.9064   74.453   3.8769   63.775   3.7509   85.916   2.2562   79.484   2.3595 6.431374 3.264626 
1 1 1  -30   17    7 f   59.388   1.9015   35.820   1.5895   33.264   3.2625   38.249   3.0996   57.270   2.8483   61.506   2.5198 -4.235748 3.802912 
1 1 1  -30   17    8 o   63.447   2.0694   40.189   1.4756   42.716   4.8722   39.091   2.1166   64.534   3.7749   62.361   1.6971 2.172409 4.138845 
1 1 1  -30   17    9 o   43.021   2.1662   19.309   1.1057   17.375   3.2102   20.324   1.6865   41.105   3.9049   44.936   1.8766 -3.830429 4.332416 
1 1 1  -30   17   10 o   25.305   3.8634   7.3796   1.1020   5.3023   3.6649   8.2729   1.5759   22.055   7.2173   28.555   2.7595 -6.499882 7.726807 
1 1 1  -30   17   11 o   21.363   3.4408   5.1764   0.9091   3.4990   2.7894   5.9873   1.3486   18.444   6.2964   24.282   2.7770 -5.838200 6.881639 
1 1 1  -30   17   12 o   15.756   4.3255   1.6751   1.1069   4.1195   3.8830   0.7004   1.5483   20.268   7.3801   11.243   4.5139 9.025024 8.651033 
1 1 1  -30   17   13 o   84.548   1.6325   72.358   1.9486   72.213   4.0305   72.493   3.7724   84.432   2.3868   84.665   2.2279 -0.2332382 3.265003 
1 1 1  -30   17   14 o   28.158   2.5486   8.2175   0.9507   12.024   2.1443   5.1855   1.7080   34.278   3.1278   22.038   4.0247 12.24004 5.097144 
1 1 1  -30   17   15 o   13.828   3.3461   1.6588   0.8074   0.5222   1.3885   3.2379   1.9292   10.415   4.2370   17.242   5.1801 -6.827113 6.692230 
1 1 1  -30   17   16 o   14.534   2.8098   1.5138   0.7817  -1.2257   1.4223   4.8568   1.7357   7.8883   3.6798   21.179   4.2473 -13.29100 5.619695 
1 1 1  -30   17   17 o   60.824   1.5961   37.443   1.3655   39.017   2.9399   36.078   2.5498   61.969   2.3721   59.678   2.1363 2.291348 3.192230 
1 1 1  -30   17   18 o   55.957   1.7093   32.472   1.3085   26.966   2.8477   37.153   2.4207   51.329   2.7740   60.585   1.9978 -9.255875 3.418536 
1 1 1  -30   17   19 o   19.077   3.0538   4.0062   0.8064   3.5297   1.6189   4.4790   1.6067   17.861   4.5248   20.293   4.1022 -2.432255 6.107528 
1 1 1  -30   17   20 o   18.326   3.3518   3.6991   0.9058   2.2395   1.6957   5.3729   1.9446   14.608   4.9093   22.044   4.5647 -7.436568 6.703576 
1 1 1  -30   17   21 o   52.698   1.7260   28.423   1.2798   28.007   2.7003   28.797   2.4330   52.262   2.5834   53.135   2.2895 -0.8730927 3.451937 
1 1 1  -30   17   22 o   15.382   3.7854   2.4995   1.0239   3.0812   1.9999   1.8893   2.0982   16.549   5.3272   14.215   5.3794 2.333818 7.570791 
1 1 1  -30   17   23 o   31.432   2.3750   10.458   1.0429   8.7490   2.0982   12.147   2.0736   28.721   3.6527   34.144   3.0366 -5.423216 4.750064 
1 1 1  -30   17   24 o   20.249   3.6121   4.8323   1.0476   3.8031   2.3101   5.6863   1.9169   17.977   5.7194   22.520   4.4133 -4.543036 7.224196 
1 1 1  -30   17   25 o   23.931   3.0484   6.2905   0.9986   4.7309   1.8186   8.1899   2.2149   20.356   4.5783   27.507   4.0261 -7.150990 6.096730 
1 1 1  -30   17   26 o   27.456   2.9526   8.4272   1.0939   10.669   2.2641   6.3314   2.1166   31.497   3.5940   23.414   4.6855 8.083611 5.905159 
1 1 1  -30   17   27 o   16.282   3.6267   3.1162   0.9846   4.0827   1.8033   1.9538   2.1688   18.563   4.8166   14.000   5.4232 4.562567 7.253379 
1 1 1  -30   17   28 o   9.0016   2.8709  -0.3814   0.7574  -0.6482   1.8155  -0.1905   1.2995   9.4493   4.3085   8.5540   3.7953 0.8952761 5.741770 
1 1 1  -30   17   29 o   24.182   3.5314   7.3293   1.1671   9.4740   2.1105   4.6756   2.6112   29.467   3.5810   18.896   6.0877 10.57139 7.062835 
1 1 1  -30   17   30 o   10.900   3.3068   0.5700   0.8567   0.5222   1.3793   0.6482   2.2610   9.9146   4.1483   11.885   5.1508 -1.970060 6.613627 
1 1 1  -30   17   31 o   37.226   2.2334   14.933   1.1654   18.140   2.5528   12.239   2.1443   40.911   3.1199   33.540   3.1966 7.371590 4.466782 
1 1 1  -30   18    1 o   56.463   1.7826   32.171   1.4070   33.128   3.1119   31.380   2.5682   57.176   2.7214   55.751   2.3033 1.424191 3.565235 
1 1 1  -30   18    2 o   13.996   3.7592   1.4051   1.0510   2.4238   2.2149   0.4854   1.9999   15.905   5.5951   12.087   5.0221 3.817414 7.518480 
1 1 1  -30   18    3 o   41.858   1.8860   17.809   1.1012   18.493   2.0398   17.007   2.3931   42.788   2.3836   40.929   2.9235 1.859325 3.772050 
1 1 1  -30   18    4 o   38.304   2.2252   15.089   1.1669   13.759   2.6388   16.143   2.0920   36.672   3.5979   39.935   2.6193 -3.262520 4.450316 
1 1 1  -30   18    5 o   70.575   1.6056   50.326   1.5982   48.823   3.2993   51.739   3.0996   69.522   2.3729   71.628   2.1637 -2.106178 3.211253 
1 1 1  -30   18    6 o   35.410   2.1824   12.817   1.0826   15.084   2.1995   10.620   2.1320   38.552   2.8527   32.268   3.3035 6.283890 4.364786 
1 1 1  -30   18    7 o   17.040   4.3177   2.6788   1.2518   3.5543   3.2563   2.1320   2.0337   19.006   6.7742   15.074   5.3554 3.931385 8.635405 
1 1 1  -30   18    8 o   34.067   2.9797   11.651   1.1257   12.918   3.8123   11.121   1.5974   34.968   5.4512   33.165   2.4083 1.802616 5.959471 
1 1 1  -30   18    9 o   9.9110   3.3694  -2.1328   1.0108  -1.3394   3.2287  -2.4945   1.4715   12.908   5.8415   6.9139   3.3600 5.994212 6.738862 
1 1 1  -30   18   10 o   51.227   2.3145   27.016   1.3115   26.287   4.2885   27.338   1.8893   50.343   4.2593   52.110   1.8128 -1.766914 4.628980 
1 1 1  -30   18   11 o   13.013   4.1442  -0.3351   1.1718   1.0168   4.2424  -0.8509   1.6189   16.968   7.1955   9.0585   4.1137 7.909754 8.288447 
1 1 1  -30   18   12 o   59.434   2.2044   35.414   1.4238   37.856   4.9060   34.416   2.0060   60.399   4.0613   58.468   1.7155 1.930347 4.408766 
1 1 1  -30   18   13 o   42.140   1.8976   17.582   1.1005   22.171   2.6788   14.383   1.8678   46.630   2.8724   37.651   2.4804 8.979774 3.795114 
1 1 1  -30   18   14 o   27.810   2.6157   8.3197   0.9484   6.6109   2.1135   9.7106   1.7203   24.766   4.4267   30.855   2.7878 -6.088314 5.231351 
1 1 1  -30   18   15 o   24.668   2.7783   6.6835   0.8907   9.9041   1.8401   3.6618   1.7265   31.095   2.9589   18.242   4.7033 12.85272 5.556634 
1 1 1  -30   18   16 o   26.008   2.7197   7.5210   0.8985   10.887   1.7910   4.1318   1.8033   32.651   2.7426   19.365   4.6974 13.28525 5.439416 
1 1 1  -30   18   17 o  104.696   1.5931  110.023   2.3084  121.940   5.3975  101.118   4.0335  109.439   2.4660   99.953   2.0177 9.486092 3.186274 
1 1 1  -30   18   18 o   71.877   1.5839   52.375   1.5957   54.049   3.4898   50.964   2.9399   72.851   2.3951   70.903   2.0732 1.948517 3.167780 
1 1 1  -30   18   19 o   43.399   1.5940   19.108   0.9715   19.940   2.1105   18.398   1.8002   44.228   2.3859   42.570   2.1144 1.657700 3.187950 
1 1 1  -30   18   20 o   32.625   2.1834   11.034   1.0045   10.153   2.0152   11.910   2.0029   31.275   3.2217   33.975   2.9476 -2.699894 4.366722 
1 1 1  -30   18   21 o   48.410   1.9138   23.886   1.2894   26.604   2.9583   21.787   2.2856   50.713   2.9167   46.107   2.4786 4.606571 3.827605 
1 1 1  -30   18   22 o   35.692   2.2053   13.374   1.0982   10.875   2.1842   15.901   2.2088   32.180   3.3937   39.204   2.8170 -7.024067 4.410565 
1 1 1  -30   18   23 o   14.698   3.8083   2.0633   1.0742   3.3485   2.2395   0.8786   2.0644   17.036   5.6418   12.360   5.1170 4.675847 7.616639 
1 1 1  -30   18   24 o   19.468   3.6793   4.4850   1.1309   2.1811   2.5098   6.3744   2.0582   15.095   5.8367   23.842   4.4813 -8.746917 7.358622 
1 1 1  -30   18   25 o   9.7705   2.9960   0.0643   0.7660   0.1812   1.4961  -0.0584   1.5698   9.8488   4.2277   9.6922   4.2462 0.1566591 5.991951 
1 1 1  -30   18   26 o   25.324   3.3756   7.6638   1.1097   5.7539   2.5958   9.0900   1.9384   21.447   5.8790   29.201   3.3191 -7.754606 6.751262 
1 1 1  -30   18   27 o   22.819   3.4975   6.2018   1.0956   5.8614   2.1228   6.5649   2.2641   22.179   4.9157   23.459   4.9766 -1.280073 6.995054 
1 1 1  -30   18   28 o   8.2018   2.6728  -0.8059   0.7186  -1.2104   1.5759  -0.4669   1.3210   8.1665   3.8276   8.2371   3.7316 -0.7061672E-01 5.345550 
1 1 1  -30   18   29 o   14.489   3.5979   1.1791   1.1284  -2.2426   2.0091   5.5634   2.5743   8.4604   4.0674   20.518   5.9359 -12.05712 7.195752 
1 1 1  -30   18   30 o   16.987   3.9500   3.7156   1.1063   3.9936   2.0552   3.3915   2.3962   17.694   5.3527   16.281   5.8102 1.413263 7.900006 
1 1 1  -30   18   31 o   15.655   5.2364   0.0000   0.0000  ?   ?    3.1457   1.9292  ?   ?    15.655   5.2364      ?      ? 
1 1 1  -30   19    1 o   48.982   1.9058   24.345   1.3186   23.218   2.6542   25.458   2.6204   47.835   2.7743   50.130   2.6136 -2.294697 3.811558 
1 1 1  -30   19    2 o   21.229   3.6500   4.8998   1.0668   4.8630   2.4822   4.9275   1.8708   21.045   5.7401   21.412   4.5101 -0.3679562 7.299959 
1 1 1  -30   19    3 o   23.562   2.9741   5.8233   0.9689   6.3406   1.9722   5.3238   1.9046   24.813   3.9741   22.311   4.4257 2.502411 5.948151 
1 1 1  -30   19    4 o   50.722   1.9219   26.076   1.3751   26.352   2.8785   25.823   2.6327   50.951   2.8247   50.493   2.6070 0.4577446 3.843900 
1 1 1  -30   19    5 o   33.459   2.3988   11.314   1.1237   13.597   2.5160   9.4710   2.0306   36.463   3.4500   30.455   3.3338 6.008436 4.797603 
1 1 1  -30   19    6 o   56.835   1.5575   32.594   1.2515   33.853   2.5467   31.377   2.4607   57.915   2.1987   55.755   2.2067 2.160027 3.115057 
1 1 1  -30   19    7 o   13.407   4.1300  -0.0619   1.3998   0.0737   3.4683  -0.1536   2.3470   14.762   6.3885   12.052   5.2359 2.710514 8.259960 
1 1 1  -30   19    8 o   35.457   2.1270   12.956   0.9673   12.171   2.5283   13.443   1.5667   34.419   3.6727   36.495   2.1465 -2.075184 4.253986 
1 1 1  -30   19    9 o   28.573   3.8615   9.2471   1.0771   7.8244   3.9967   9.7720   1.4746   26.070   7.3496   31.075   2.3726 -5.004686 7.723020 
1 1 1  -30   19   10 o   19.873   3.5997   4.2260   0.9452   4.5404   2.6235   4.0489   1.4776   20.278   6.0303   19.468   3.9328 0.8099995 7.199413 
1 1 1  -30   19   11 o   64.511   2.1536   41.598   1.5793   45.017   5.1579   40.090   2.2764   65.942   3.9110   63.080   1.8043 2.861607 4.307110 
1 1 1  -30   19   12 o   39.502   2.4513   15.574   1.1401   17.517   3.5881   14.669   1.6712   40.922   4.3841   38.081   2.1942 2.840958 4.902512 
1 1 1  -30   19   13 o   81.611   1.5628   67.801   1.7784   63.372   3.8369   71.627   3.3147   79.009   2.4282   84.213   1.9680 -5.204666 3.125566 
1 1 1  -30   19   14 o   28.764   2.5439   8.5219   1.0061   8.9395   2.3593   8.2114   1.7541   29.247   4.0334   28.281   3.1012 0.9656639 5.087835 
1 1 1  -30   19   15 o   24.332   3.0257   6.1445   0.9972   8.5248   2.3839   4.4329   1.7142   28.503   4.1818   20.161   4.3741 8.342201 6.051414 
1 1 1  -30   19   16 o   46.442   1.6629   21.686   1.0811   25.203   2.4299   18.868   1.9476   49.769   2.4412   43.116   2.2586 6.652851 3.325815 
1 1 1  -30   19   17 o   38.124   1.9654   14.804   1.0542   16.727   2.2856   13.157   1.9569   40.393   2.8292   35.855   2.7288 4.537682 3.930749 
1 1 1  -30   19   18 o   57.343   1.7297   33.821   1.3648   31.270   3.0597   35.875   2.4637   55.216   2.7707   59.471   2.0714 -4.255039 3.459391 
1 1 1  -30   19   19 o   22.593   2.8042   5.4912   0.8691   6.0887   1.7080   4.8722   1.7695   24.144   3.5372   21.041   4.3523 3.103052 5.608424 
1 1 1  -30   19   20 o   26.479   2.6814   7.4856   0.9609   9.6799   2.0490   5.5480   1.8094   30.451   3.3645   22.507   4.1762 7.943911 5.362873 
1 1 1  -30   19   21 o   46.329   1.9819   22.000   1.2539   23.412   3.0075   20.991   2.1504   47.382   3.1737   45.276   2.3747 2.105476 3.963785 
1 1 1  -30   19   22 o   11.407   3.1499   0.3411   0.7927  -1.2227   1.3548   2.5467   1.9108   7.5486   3.5399   15.265   5.2113 -7.716276 6.299895 
1 1 1  -30   19   23 f   12.450   3.3693   0.7458   0.9434  -1.2012   1.8463   2.7802   1.9292   9.1587   4.2415   15.741   5.2364 -6.582310 6.738687 
1 1 1  -30   19   24 o   31.051   2.5166   10.400   1.0768   12.002   2.0459   8.6200   2.2733   33.874   3.0200   28.228   4.0266 5.645760 5.033288 
1 1 1  -30   19   25 o   23.435   3.5473   6.3014   1.1713   9.3727   2.6665   3.8953   2.0890   28.883   4.6160   17.987   5.3876 10.89667 7.094612 
1 1 1  -30   19   26 o   13.172   3.2584   1.7686   0.7047   2.7279   1.8708   1.1889   1.1305   15.332   5.1566   11.012   3.9848 4.320192 6.516797 
1 1 1  -30   19   27 o   17.700   3.9997   3.9625   1.1513   3.2901   2.6327   4.4851   2.0459   16.364   6.0618   19.036   5.2198 -2.672823 7.999454 
1 1 1  -30   19   28 o   27.261   2.7671   8.1950   1.0479   8.3927   2.3531   8.0363   1.8893   27.277   4.3134   27.244   3.4673 0.3292465E-01 5.534194 
1 1 1  -30   19   29 o   16.099   4.1863   3.2619   1.2579   2.8969   2.4914   3.6342   2.5405   15.457   5.8582   16.740   5.9818 -1.282756 8.372624 
1 1 1  -30   19   30 o   24.123   3.6538   7.2589   1.2114   6.0518   2.3286   8.5678   2.5252   21.762   5.3748   26.484   4.9510 -4.721689 7.307570 
1 1 1  -30   20    1 o   12.059   3.6128   0.2975   1.0409   0.0369   2.4852   0.4854   1.7910   12.604   5.4306   11.514   4.7664 1.090445 7.225657 
1 1 1  -30   20    2 o   51.925   1.8952   27.201   1.3844   30.400   3.0075   24.472   2.5651   54.719   2.7481   49.130   2.6105 5.588791 3.790385 
1 1 1  -30   20    3 o   14.808   3.6359   2.1003   0.9330   1.6374   1.7633   2.6204   1.9814   13.612   4.9716   16.004   5.3068 -2.392302 7.271798 
1 1 1  -30   20    4 o   23.756   3.2343   6.0391   1.0501   5.3637   2.2579   6.6263   1.9630   22.152   5.1831   25.360   3.8703 -3.207909 6.468694 
1 1 1  -30   20    5 o   30.184   2.6546   9.4404   1.1158   10.193   2.0951   8.5832   2.3869   31.573   3.3179   28.795   4.1447 2.777365 5.309121 
1 1 1  -30   20    6 o   50.712   1.8757   25.956   1.3388   29.282   2.8938   23.092   2.4914   53.708   2.6940   47.716   2.6106 5.991680 3.751431 
1 1 1  -30   20    7 o   10.463   3.1398  -1.3858   0.9321  -8.2145   3.4222   1.1704   1.2810   9.3074   4.6337   11.619   4.2381 -2.311737 6.279548 
1 1 1  -30   20    8 o   17.813   3.4974   3.4002   0.8584   2.9952   2.4945   3.6127   1.3087   17.195   5.9484   18.431   3.6804 -1.235922 6.994878 
1 1 1  -30   20    9 f   58.350   2.4699   34.737   1.4418   35.537   5.4067   34.446   1.9661   58.197   4.6452   58.503   1.6803 -0.3055153 4.939738 
1 1 1  -30   20   10 o   35.204   2.5030   11.967   1.0631   15.434   3.3638   10.365   1.5544   38.434   4.3761   31.974   2.4308 6.459612 5.005908 
1 1 1  -30   20   11 o   46.923   2.5772   21.889   1.2377   24.696   4.6510   20.871   1.6865   48.351   4.8096   45.495   1.8535 2.855938 5.154436 
1 1 1  -30   20   12 o   59.513   2.3859   34.148   1.4410   41.960   5.6156   31.451   1.9384   63.165   4.4452   55.862   1.7350 7.302803 4.771829 
1 1 1  -30   20   13 o   59.245   1.5496   35.237   1.2706   38.375   2.9583   32.873   2.2272   61.455   2.4069   57.034   1.9525 4.421120 3.099276 
1 1 1  -30   20   14 o   55.384   1.6415   30.767   1.2664   35.061   2.9092   27.458   2.2426   58.706   2.4777   52.061   2.1538 6.645706 3.282984 
1 1 1  -30   20   15 o   27.210   2.6465   7.5917   0.9943   8.6784   2.3562   6.7983   1.7203   28.764   4.0958   25.656   3.3526 3.107346 5.292987 
1 1 1  -30   20   16 o   21.993   2.9274   5.1469   0.8884   6.2331   1.9169   4.2086   1.6558   24.387   3.9303   19.599   4.3394 4.787424 5.854720 
1 1 1  -30   20   17 o   50.143   1.6270   25.576   1.1482   25.688   2.4361   25.476   2.1719   50.198   2.4265   50.087   2.1681 0.1112328 3.254014 
1 1 1  -30   20   18 o   18.822   3.8432   3.9186   1.0415   4.8538   2.5835   3.2870   1.7449   20.479   5.9536   17.165   4.8618 3.313986 7.686498 
1 1 1  -30   20   19 o   29.488   2.3092   9.0434   0.9611   9.0593   1.9937   9.0286   1.8555   29.471   3.3825   29.504   3.1445 -0.3275299E-01 4.618322 
1 1 1  -30   20   20 o   45.910   1.6236   21.599   1.0492   20.036   2.1504   23.089   2.0490   44.223   2.4313   47.597   2.1525 -3.373566 3.247203 
1 1 1  -30   20   21 o   44.945   2.0787   20.786   1.2980   22.730   2.9829   19.289   2.2979   46.637   3.1980   43.252   2.6563 3.384460 4.157340 
1 1 1  -30   20   22 o   20.193   3.2629   4.6515   0.9445   3.2840   1.9507   5.9351   1.8309   16.866   5.2379   23.519   3.8924 -6.653477 6.525836 
1 1 1  -30   20   23 o   29.295   3.0446   9.8794   1.1290   5.4682   2.2610   14.279   2.2548   21.612   5.2709   36.977   3.0489 -15.36586 6.089167 
1 1 1  -30   20   24 o   31.619   2.1711   10.718   0.9374   8.6385   2.0091   12.537   1.7572   28.433   3.5330   34.804   2.5244 -6.370544 4.342181 
1 1 1  -30   20   25 o   13.414   3.5963   1.4911   0.9327   3.3638   2.3316   0.2427   1.5544   16.769   5.7558   10.058   4.3132 6.711169 7.192519 
1 1 1  -30   20   26 o   39.822   2.2964   16.923   1.2820   17.305   2.7863   16.598   2.3747   40.048   3.4787   39.596   2.9986 0.4519997 4.592758 
1 1 1  -30   20   27 o   13.793   3.6832   1.5380   1.0949  -0.5222   2.1258   3.7263   2.2579   10.364   4.7087   17.221   5.6649 -6.856354 7.366387 
1 1 1  -30   20   28 o   12.084   3.4260   1.1696   0.8338   0.4854   1.3394   2.2979   2.2088   9.7877   4.0911   14.380   5.4965 -4.592263 6.851928 
1 1 1  -30   20   29 o   20.640   3.7712   5.4399   1.1191   6.0856   2.1166   4.7155   2.3747   22.350   4.8703   18.929   5.7592 3.421654 7.542470 
1 1 1  -30   20   30 o   9.5474   4.2970   0.0000   0.0000  ?   ?   -0.2365   1.7234  ?   ?    9.5474   4.2970      ?      ? 
1 1 1  -30   21    1 o   72.597   1.8000   53.804   1.8242   49.306   3.8830   57.790   3.4406   69.612   2.7890   75.581   2.2761 -5.969154 3.599910 
1 1 1  -30   21    2 o   44.551   2.0611   20.156   1.2820   20.963   2.8570   19.498   2.3255   45.287   3.1543   43.815   2.6538 1.472633 4.122142 
1 1 1  -30   21    3 o   19.948   3.6027   4.3185   1.0987   6.6939   2.2333   2.0183   2.1627   24.928   4.6525   14.967   5.5021 9.960840 7.205454 
1 1 1  -30   21    4 o   38.497   2.5801   15.636   1.3515   11.812   2.8416   19.105   2.5774   33.710   4.2148   43.285   2.9772 -9.575169 5.160269 
1 1 1  -30   21    5 o   32.398   2.6743   10.994   1.1588   9.9041   2.7494   11.787   2.0029   30.791   4.4647   34.004   2.9452 -3.212763 5.348558 
1 1 1  -30   21    6 o   40.800   2.7762   17.037   1.4841   18.119   3.8830   16.368   2.4023   41.550   4.6727   40.051   2.9991 1.499500 5.552330 
1 1 1  -30   21    7 o   17.706   3.7698   3.2319   1.0097   0.9093   3.4806   4.1810   1.4223   15.575   6.5567   19.837   3.7223 -4.262161 7.539582 
1 1 1  -30   21    8 f   20.106   4.0204   4.1622   1.0027   5.0135   3.5082   3.8216   1.4039   21.304   7.0613   18.908   3.8461 2.395786 8.040799 
1 1 1  -30   21    9 o   11.302   3.5525  -0.4848   0.9569  -3.9352   3.8093   0.6728   1.2780   12.171   5.7800   10.433   4.1318 1.737260 7.104904 
1 1 1  -30   21   10 o   35.226   2.8120   11.361   1.0673   17.188   4.0919   9.3051   1.4438   40.164   5.0940   30.288   2.3835 9.876343 5.624017 
1 1 1  -30   21   11 o   74.605   2.4051   55.030   1.7875   62.712   6.9581   52.374   2.4054   77.109   4.5118   72.101   1.6681 5.008202 4.810299 
1 1 1  -30   21   12 o   41.065   2.7977   18.167   1.1780   16.232   4.0827   18.951   1.6558   38.817   5.2589   43.312   1.9115 -4.495193 5.595485 
1 1 1  -30   21   13 o   69.955   1.6774   49.285   1.6089   52.765   3.8308   46.765   2.7740   71.923   2.6631   67.987   2.0401 3.936264 3.354727 
1 1 1  -30   21   14 o   64.697   1.6760   41.927   1.4530   45.893   3.6772   39.337   2.4023   67.011   2.7437   62.382   1.9255 4.629074 3.351910 
1 1 1  -30   21   15 o   16.112   3.4939   2.7921   0.9074   1.7848   2.0644   3.5819   1.6189   14.198   5.3462   18.026   4.4998 -3.827203 6.987821 
1 1 1  -30   21   16 o   32.609   1.9208   10.859   0.8834   10.067   1.6712   11.747   1.8739   31.366   2.6640   33.852   2.7678 -2.486284 3.841561 
1 1 1  -30   21   17 o   20.509   2.8543   4.5799   0.8050   3.6250   1.6558   5.4835   1.5667   18.058   4.5768   22.960   3.4118 -4.902771 5.708571 
1 1 1  -30   21   18 o   33.606   2.2228   11.444   1.0268   16.217   2.4177   7.9196   1.7848   39.596   3.0529   27.615   3.2316 11.98074 4.445598 
1 1 1  -30   21   19 f   35.061   2.0533   12.718   1.0138   12.549   2.1289   12.872   1.9354   34.774   3.0610   35.347   2.7377 -0.5730667 4.106668 
1 1 1  -30   21   20 o   38.894   2.0080   15.830   1.0785   20.155   2.2057   11.692   2.1105   44.306   2.4892   33.483   3.1516 10.82292 4.016032 
1 1 1  -30   21   21 o   23.941   3.2382   6.3893   1.0272   6.3498   2.4668   6.4174   1.7603   23.277   5.3991   24.605   3.5770 -1.328487 6.476471 
1 1 1  -30   21   22 f   18.567   3.3711   3.9253   0.9173   2.5160   1.7388   5.4989   1.9415   15.067   4.9712   22.066   4.5547 -6.999091 6.742241 
1 1 1  -30   21   23 o   25.816   3.1576   7.3661   1.1180   9.0993   2.4607   5.9228   2.0490   28.847   4.2651   22.785   4.6574 6.061937 6.315273 
1 1 1  -30   21   24 o   13.254   3.6424   1.4821   1.0216   2.4084   1.9538   0.4669   2.1412   14.754   5.2484   11.754   5.0520 2.999638 7.284821 
1 1 1  -30   21   25 o   23.102   3.5282   6.2564   1.0376   6.1901   2.8416   6.2945   1.6343   21.951   6.2001   24.254   3.3692 -2.302946 7.056375 
1 1 1  -30   21   26 o   14.781   3.5323   2.4880   0.9332   3.3792   1.6712   1.3609   2.1135   16.769   4.7606   12.792   5.2197 3.976467 7.064579 
1 1 1  -30   21   27 o   15.259   3.8800   2.5696   0.9919   3.9875   2.7034   1.7480   1.5667   17.657   6.1843   12.860   4.6873 4.797001 7.759933 
1 1 1  -30   21   28 o   10.434   3.2091  -0.4187   0.9212   1.8401   2.1166  -2.1596   1.6312   13.440   5.3190   7.4275   3.5917 6.012753 6.418142 
1 1 1  -30   21   29 o   13.414   3.8400   1.5491   1.1848   2.8447   2.3409   0.2212   2.3992   15.253   5.7028   11.576   5.1439 3.677176 7.679948 
1 1 1  -30   22    1 o   18.625   3.7332   3.7173   1.0409   5.1671   2.3132   2.5313   1.8924   21.596   5.3713   15.654   5.1861 5.942318 7.466383 
1 1 1  -30   22    2 o   31.693   2.7305   10.412   1.2203   11.373   2.4545   9.4618   2.4269   33.194   3.6972   30.192   4.0191 3.001987 5.460973 
1 1 1  -30   22    3 o   42.544   1.8106   18.259   1.0830   20.748   2.3624   16.153   1.9999   45.190   2.6138   39.898   2.5063 5.292259 3.621237 
1 1 1  -30   22    4 o   16.274   4.1103   1.7800   1.4077   4.4698   2.5559  -1.5176   3.1334   20.090   5.9476   12.458   5.6749 7.631822 8.220646 
1 1 1  -30   22    5 o   21.415   3.3258   5.0168   1.0389   2.4975   2.0521   7.6001   2.1043   15.740   5.4000   27.090   3.8839 -11.34993 6.651681 
1 1 1  -30   22    6 o   14.215   4.1877   0.3974   1.1587   3.6311   3.8431  -0.9984   1.6589   19.430   7.2986   9.0011   4.1081 10.42844 8.375331 
1 1 1  -30   22    7 o   45.559   2.1227   21.554   1.1011   20.263   3.4283   22.164   1.6220   44.210   3.8774   46.908   1.7289 -2.698563 4.245384 
1 1 1  -30   22    8 o   51.788   2.7647   28.520   1.3414   26.431   5.2378   29.239   1.8033   49.693   5.2701   53.883   1.6733 -4.189758 5.529408 
1 1 1  -30   22    9 f   71.296   2.0719   50.441   1.6893   56.368   5.5265   47.831   2.4330   73.716   3.7485   68.875   1.7663 4.840721 4.143801 
1 1 1  -30   22   10 o   28.746   3.6044   7.8880   1.0420   11.959   4.1472   6.5219   1.3916   32.217   6.6624   25.274   2.7530 6.942787 7.208785 
1 1 1  -30   22   11 o   48.079   2.6657   22.206   1.3128   28.514   5.1118   20.026   1.7664   51.652   4.9483   44.505   1.9845 7.146679 5.331411 
1 1 1  -30   22   12 o   64.360   2.5550   40.308   1.5593   48.694   6.5249   37.675   2.0490   67.583   4.8273   61.137   1.6758 6.446510 5.109901 
1 1 1  -30   22   13 o   48.219   1.8278   23.209   1.2001   27.009   2.9737   20.638   2.0122   51.339   2.8961   45.099   2.2308 6.240238 3.655687 
1 1 1  -30   22   14 o   44.646   1.6102   20.088   0.9860   21.443   2.3439   19.105   1.7019   45.842   2.5565   43.450   1.9584 2.391586 3.220467 
1 1 1  -30   22   15 f   8.8407   2.8074  -0.9270   0.7629  -2.8324   2.0122   0.2365   1.2288   8.3556   4.0301   9.3259   3.9095 -0.9703388 5.614738 
1 1 1  -30   22   16 f   24.533   2.9733   6.3070   0.9913   8.0271   2.3685   5.0688   1.7050   27.469   4.3112   21.597   4.0957 5.872358 5.946582 
1 1 1  -30   22   17 o   21.127   2.9687   4.8001   0.8694   6.0488   1.8862   3.7325   1.6128   23.926   3.9417   18.328   4.4402 5.597813 5.937374 
1 1 1  -30   22   18 o   18.431   3.6398   3.8378   0.9624   4.0550   2.3163   3.6833   1.6466   18.737   5.6855   18.125   4.5463 0.6124878 7.279634 
1 1 1  -30   22   19 o   19.672   3.3512   4.3808   0.9180   4.5220   1.9722   4.2578   1.7172   19.875   4.9697   19.470   4.4973 0.4046497 6.702487 
1 1 1  -30   22   20 o   38.344   2.0598   15.279   1.1130   17.142   2.2794   13.501   2.1750   40.683   2.8015   36.005   3.0204 4.677952 4.119589 
1 1 1  -30   22   21 o   28.424   2.6761   8.6106   1.0669   8.9917   2.3286   8.2882   1.9692   28.879   4.0316   27.968   3.5203 0.9109135 5.352241 
1 1 1  -30   22   22 o   18.270   3.6490   3.8546   0.9936   4.9582   2.1350   2.8938   1.8586   20.582   5.1854   15.958   5.1354 4.624180 7.298024 
1 1 1  -30   22   23 o   16.968   3.7991   3.3773   1.0623   2.3101   2.2426   4.3377   2.0183   14.845   5.5755   19.092   5.1620 -4.247526 7.598191 
1 1 1  -30   22   24 o   21.278   3.3397   5.2772   0.9742   5.1702   1.8186   5.4006   2.0982   21.216   4.4304   21.341   4.9985 -0.1247845 6.679307 
1 1 1  -30   22   25 o   24.153   3.3383   6.8084   1.0966   7.8428   2.3470   5.9013   2.0582   25.928   4.6989   22.379   4.7431 3.548258 6.676569 
1 1 1  -30   22   26 o   14.260   3.4897   2.2766   0.8745   1.5852   2.1965   2.7341   1.4531   13.270   5.3560   15.251   4.4749 -1.981701 6.979373 
1 1 1  -30   22   27 o   25.523   3.2264   7.6329   1.1145   4.9705   2.0859   10.687   2.3931   20.024   5.1731   31.022   3.8571 -10.99745 6.452811 
1 1 1  -30   22   28 o   15.474   4.0444   2.8547   1.2101   1.7910   2.4545   3.8891   2.3869   13.697   5.6129   17.250   5.8246 -3.553535 8.088857 
1 1 1  -30   22   29 o   25.809   3.2733   0.0000   0.0000  ?   ?    7.2806   1.6896  ?   ?    25.809   3.2733      ?      ? 
1 1 1  -30   23    1 o   17.179   3.6349   3.1810   0.9867   1.9999   2.3839   4.0151   1.6835   15.170   5.7359   19.187   4.4664 -4.017543 7.269783 
1 1 1  -30   23    2 o   29.881   2.2862   9.1574   0.9641   9.4771   2.0214   8.8658   1.8432   30.355   3.3295   29.406   3.1340 0.9488735 4.572495 
1 1 1  -30   23    3 o   21.844   3.4265   4.7195   1.0896   9.5170   2.8201   1.6988   1.7756   30.015   4.6979   13.673   4.9894 16.34143 6.853036 
1 1 1  -30   23    4 o   32.173   2.7595   10.792   1.2205   10.454   2.7863   11.056   2.1719   31.554   4.4152   32.793   3.3115 -1.239237 5.519077 
1 1 1  -30   23    5 o   35.147   2.8215   13.068   1.3262   11.658   3.1304   14.104   2.3009   33.200   4.7144   37.095   3.1014 -3.894482 5.643093 
1 1 1  -30   23    6 o   59.575   2.5194   35.410   1.5425   39.678   5.7539   33.847   2.1074   61.226   4.6989   57.925   1.8191 3.300415 5.038715 
1 1 1  -30   23    7 o   22.179   3.5127   4.6339   0.8891   8.3558   3.1549   3.1734   1.2380   27.175   5.9672   17.183   3.7079 9.991741 7.025386 
1 1 1  -30   23    8 o   12.290   3.5332   0.4983   0.8734  -2.4699   3.4959   1.4868   1.1643   12.398   5.7781   12.181   4.0679 0.2177868 7.066439 
1 1 1  -30   23    9 o   27.337   3.9368   7.8878   1.0567   9.0962   4.1902   7.4803   1.4131   27.580   7.4291   27.093   2.6079 0.4874496 7.873567 
1 1 1  -30   23   10 o   56.109   2.3153   31.508   1.4417   34.904   4.8814   30.084   2.0459   57.640   4.2344   54.579   1.8743 3.060566 4.630683 
1 1 1  -30   23   11 o   22.162   3.9808   5.2087   1.0059   5.7139   3.7847   5.0258   1.3701   22.209   7.3343   22.115   3.0977 0.9376907E-01 7.961623 
1 1 1  -30   23   12 o   47.974   2.3235   20.093   1.1480   33.442   4.7739   15.867   1.5114   56.330   4.2374   39.617   1.9075 16.71276 4.646971 
1 1 1  -30   23   13 o   9.4958   2.9956  -0.5483   0.7627   0.4454   1.9630  -1.1796   1.2472   11.729   4.9303   7.2622   3.4040 4.467309 5.991191 
1 1 1  -30   23   14 o   48.487   1.4341   23.678   0.9773   26.465   2.1381   21.332   1.8002   51.077   2.0930   45.897   1.9611 5.180515 2.868226 
1 1 1  -30   23   15 o   27.601   2.2623   8.0629   0.8520   6.1962   1.7910   9.7567   1.6251   24.332   3.6803   30.870   2.6321 -6.538151 4.524699 
1 1 1  -30   23   16 o   38.196   2.0807   14.835   1.0593   16.174   2.7034   13.971   1.7418   39.383   3.4321   37.008   2.3533 2.375179 4.161436 
1 1 1  -30   23   17 o   10.785   2.9934   0.5705   0.6876   1.7725   1.5974  -0.3379   1.2073   13.358   4.7463   8.2116   3.6490 5.146573 5.986875 
1 1 1  -30   23   18 o   15.725   3.6583   2.6889   0.9160   3.1549   2.1995   2.3562   1.5698   16.767   5.5912   14.682   4.7191 2.084959 7.316557 
1 1 1  -30   23   19 o   42.777   1.8998   18.869   1.1269   19.059   2.5467   18.718   2.0214   42.820   2.9737   42.734   2.3651 0.8583832E-01 3.799531 
1 1 1  -30   23   20 o   19.322   3.2435   4.3253   0.9464   2.1873   2.0552   6.1501   1.7541   14.603   5.3640   24.040   3.6483 -9.437059 6.487094 
1 1 1  -30   23   21 o   14.285   3.7867   1.8853   1.0569   0.9216   2.6112   2.5405   1.7756   13.429   5.6675   15.141   5.0236 -1.711386 7.573431 
1 1 1  -30   23   22 o   9.0661   2.8436  -0.2823   0.7295  -0.6083   1.4746   0.0369   1.4438   8.6512   3.9281   9.4810   4.1127 -0.8297338 5.687172 
1 1 1  -30   23   23 o   13.944   3.8166   1.8516   1.0668   1.4500   2.5620   2.1381   1.8278   13.802   5.7064   14.087   5.0699 -0.2850513 7.633233 
1 1 1  -30   23   24 o   12.572   3.4342   1.4635   0.8580   1.5391   1.5299   1.3670   1.9538   12.430   4.6176   12.713   5.0845 -0.2829618 6.868371 
1 1 1  -30   23   25 o   13.200   3.6884   1.2072   0.9674   3.8769   2.6972  -0.2857   1.5084   17.353   6.1673   9.0475   4.0476 8.305655 7.376891 
1 1 1  -30   23   26 o   20.833   3.6548   5.3771   1.1110   7.0625   2.1873   3.6372   2.2579   24.579   4.6194   17.086   5.6649 7.492445 7.309618 
1 1 1  -30   23   27 o   9.7560   2.7919  -1.1402   0.7694  -4.1626   1.4561   2.2456   1.6312   5.6323   2.8369   13.880   4.8094 -8.247559 5.583774 
1 1 1  -30   23   28 o   15.305   3.9389   0.6482   1.0994   8.4173   3.6526  -2.6972   1.5729   23.765   7.1252   6.8448   3.3602 16.92055 7.877811 
1 1 1  -30   24    1 o   14.612   3.6216   2.0980   0.9118   2.1504   2.1135   2.0582   1.6036   15.024   5.4473   14.200   4.7741 0.8239613 7.243257 
1 1 1  -30   24    2 o   19.540   3.7268   4.2384   1.0500   3.8031   1.9722   4.7339   2.2456   18.522   5.1439   20.559   5.3940 -2.036531 7.453544 
1 1 1  -30   24    3 o   25.981   3.3384   7.2453   1.1826   10.107   2.6143   4.8814   2.1596   31.033   4.2121   20.930   5.1804 10.10310 6.676733 
1 1 1  -30   24    4 o   34.213   2.3630   12.068   1.1394   12.033   2.1750   12.107   2.3931   34.209   3.1789   34.216   3.4971 -0.6122589E-02 4.725991 
1 1 1  -30   24    5 o   23.014   3.7207   6.4581   0.9203   3.5666   3.6127   7.4465   1.2349   18.937   7.0837   27.092   2.2792 -8.155373 7.441367 
1 1 1  -30   24    6 o   30.632   3.3856   9.3259   1.0039   12.021   3.9813   8.4173   1.3425   32.471   6.3572   28.794   2.3312 3.677401 6.771160 
1 1 1  -30   24    7 o   12.249   3.9743  -1.4805   1.5021  -2.6788   3.8185  -0.7035   2.4760   12.900   6.0224   11.598   5.1874 1.302125 7.948503 
1 1 1  -30   24    8 o   23.234   3.4138   6.0857   0.8748   5.1272   2.9123   6.4973   1.2503   21.196   6.3638   25.272   2.4737 -4.076345 6.827669 
1 1 1  -30   24    9 o   52.361   2.6232   27.793   1.3067   29.970   5.2593   27.074   1.7388   52.899   4.9710   51.823   1.6776 1.075901 5.246481 
1 1 1  -30   24   10 o   16.107   4.3731   2.0817   0.9737   3.2256   4.4390   1.7603   1.2472   19.182   7.6672   13.031   4.2082 6.150942 8.746158 
1 1 1  -30   24   11 o   46.306   2.5708   20.903   1.2461   25.851   4.6756   19.105   1.6988   49.158   4.7556   43.454   1.9547 5.704609 5.141700 
1 1 1  -30   24   12 o   46.677   2.6939   20.783   1.2420   27.562   5.0842   18.592   1.6435   50.487   5.0351   42.866   1.9170 7.620819 5.387700 
1 1 1  -30   24   13 o   52.109   1.7424   27.614   1.2677   28.680   2.8232   26.745   2.3009   52.931   2.6669   51.287   2.2432 1.643238 3.484811 
1 1 1  -30   24   14 o   38.692   2.0424   15.350   1.0407   15.655   2.6634   15.154   1.7080   38.782   3.4339   38.602   2.2123 0.1793175 4.084850 
1 1 1  -30   24   15 o   16.299   3.3072   2.9509   0.8289   2.0244   1.9139   3.6587   1.4623   14.350   5.1855   18.247   4.1062 -3.897238 6.614406 
1 1 1  -30   24   16 o   14.022   3.4657   1.9890   0.8225   2.0675   2.0244   1.9354   1.3855   14.520   5.3247   13.524   4.4375 0.9951048 6.931366 
1 1 1  -30   24   17 o   30.216   2.6288   9.7428   1.0248   9.2651   2.6419   10.045   1.6742   29.207   4.5228   31.225   2.6809 -2.018826 5.257648 
1 1 1  -30   24   18 f   14.487   3.2365   2.2395   0.7898   1.1735   1.7480   3.1181   1.4408   12.293   4.8435   16.680   4.2941 -4.387611 6.472971 
1 1 1  -30   24   19 o   13.637   3.6531   1.5661   0.9488   3.0351   2.3501   0.5714   1.5913   16.450   5.7656   10.825   4.4876 5.625519 7.306244 
1 1 1  -30   24   20 o   23.610   2.7035   5.9586   0.9017   5.9965   1.8555   5.9228   1.7541   23.642   3.9241   23.578   3.7199 0.6451607E-01 5.407035 
1 1 1  -30   24   21 o   12.587   3.5986   1.1049   0.9793   1.8278   2.2272   0.5376   1.7480   14.078   5.4870   11.095   4.6575 2.982590 7.197181 
1 1 1  -30   24   22 o   43.633   2.0425   19.807   1.2412   21.547   2.8232   18.441   2.2149   45.159   3.1258   42.108   2.6300 3.050545 4.085078 
1 1 1  -30   24   23 o   19.764   3.5074   4.7520   1.0092   3.3147   2.2579   5.9136   1.8248   16.635   5.6650   22.893   4.1371 -6.257545 7.014778 
1 1 1  -30   24   24 o   19.240   3.6717   4.5230   1.0122   4.7247   2.2825   4.3622   1.8186   19.374   5.5842   19.107   4.7690 0.2671871 7.343460 
1 1 1  -30   24   25 o   18.747   3.7223   4.3767   1.0946   2.7218   2.3378   5.8337   2.0582   15.340   5.7063   22.154   4.7814 -6.813627 7.444701 
1 1 1  -30   24   26 o   13.465   3.3307   1.3104   0.9398   4.1810   2.0367  -1.1489   1.7449   18.244   5.2804   8.6854   4.0610 9.558594 6.661419 
1 1 1  -30   24   27 o   9.2739   2.8790  -0.5131   0.7837  -1.9814   1.5329   1.0230   1.6036   7.2585   3.5050   11.289   4.5683 -4.030823 5.757964 
1 1 1  -30   24   28 o   33.812   3.6388   0.0000   0.0000  ?   ?    12.752   2.4607  ?   ?    33.812   3.6388      ?      ? 
1 1 1  -30   25    1 o   49.210   1.8432   24.639   1.2665   25.221   2.8078   24.161   2.3071   49.655   2.8273   48.765   2.3655 0.8905258 3.686349 
1 1 1  -30   25    2 o   25.834   2.5566   6.9377   0.9233   6.7246   1.9968   7.1209   1.7172   25.379   3.9340   26.289   3.2661 -0.9100666 5.113135 
1 1 1  -30   25    3 o   56.993   1.7440   33.212   1.3873   31.027   2.9798   35.116   2.5958   55.133   2.7024   58.853   2.2053 -3.720600 3.488067 
1 1 1  -30   25    4 o   18.649   4.1034   3.7484   1.1293   4.1656   3.0659   3.5051   1.7879   19.474   6.6011   17.824   4.8761 1.650274 8.206760 
1 1 1  -30   25    5 o   24.552   3.8009   7.7404   0.8993   3.7171   3.9168   8.9395   1.1674   19.369   7.3439   29.736   1.9629 -10.36673 7.601726 
1 1 1  -30   25    6 f   22.865   3.3837   5.9528   0.8826   4.7585   2.8078   6.5003   1.2872   20.469   6.2695   25.260   2.5478 -4.791733 6.767426 
1 1 1  -30   25    7 o   30.086   3.0437   7.9340   0.9167   13.772   3.9690   6.1809   1.1919   35.522   5.5868   24.651   2.4176 10.87043 6.087435 
1 1 1  -30   25    8 o   21.324   3.7250   5.3648   0.9697   2.8385   3.5789   6.3037   1.3302   17.805   6.9523   24.842   2.6773 -7.036196 7.449955 
1 1 1  -30   25    9 o   13.199   3.8445   0.7248   1.0387  -1.4776   3.8062   1.5514   1.4285   13.690   6.2412   12.708   4.4910 0.9825268 7.689031 
1 1 1  -30   25   10 o   65.727   2.2734   43.642   1.5243   46.848   5.6617   42.461   2.0859   66.557   4.2533   64.896   1.6071 1.660904 4.546757 
1 1 1  -30   25   11 o   63.922   2.5824   37.534   1.6184   54.909   6.8751   32.185   2.1166   71.436   4.8121   56.407   1.8762 15.02911 5.164883 
1 1 1  -30   25   12 o   11.405   3.4969   0.2038   0.7585   1.7388   2.8600  -0.3502   1.0322   15.267   6.1326   7.5431   3.3621 7.724007 6.993769 
1 1 1  -30   25   13 o   22.957   2.7358   5.5031   0.8465   7.8981   1.9876   3.7263   1.4746   27.478   3.6166   18.435   4.1060 9.043144 5.471653 
1 1 1  -30   25   14 o   66.689   1.7058   45.278   1.5574   46.498   3.6741   44.381   2.7034   67.268   2.7310   66.110   2.0446 1.157738 3.411520 
1 1 1  -30   25   15 o   20.190   3.3055   4.8209   0.9660   2.2671   2.4084   6.5311   1.6128   15.332   5.7742   25.048   3.2194 -9.716510 6.611034 
1 1 1  -30   25   16 o   13.721   3.3398   1.6979   0.8678   0.2058   1.7418   3.1795   1.7295   10.675   4.5714   16.766   4.8702 -6.090836 6.679561 
1 1 1  -30   25   17 o   19.782   3.3279   4.4974   0.9090   3.4652   2.3163   5.1640   1.4961   17.390   5.7377   22.175   3.3733 -4.785227 6.655859 
1 1 1  -30   25   18 o   13.137   3.3726   1.6792   0.8163   2.2149   1.7080   1.1889   1.5636   14.351   4.9262   11.924   4.6077 2.426762 6.745295 
1 1 1  -30   25   19 o   39.573   2.0931   16.683   1.0747   14.564   2.6665   18.112   1.8002   37.042   3.5993   42.105   2.1377 -5.062870 4.186273 
1 1 1  -30   25   20 o   16.846   3.5800   3.2226   0.9344   4.3715   2.0367   2.2487   1.7265   19.294   5.1715   14.398   4.9517 4.896547 7.159908 
1 1 1  -30   25   21 o   29.388   2.7378   9.0294   1.0579   14.263   2.6726   5.6003   1.7510   36.401   3.6711   22.376   4.0625 14.02474 5.475536 
1 1 1  -30   25   22 o   22.799   2.9883   5.8057   0.9339   7.7752   2.0429   4.1472   1.7203   26.735   3.8207   18.863   4.5959 7.871956 5.976619 
1 1 1  -30   25   23 o   26.663   3.2052   8.1209   1.1252   8.1869   2.6819   8.0732   1.9384   26.009   5.3390   27.316   3.5481 -1.306929 6.410479 
1 1 1  -30   25   24 o   36.175   2.3137   14.304   1.1408   9.9379   2.2364   18.850   2.3286   30.068   3.7189   42.282   2.7536 -12.21342 4.627379 
1 1 1  -30   25   25 o   47.327   2.0958   23.434   1.3700   26.926   3.2440   20.880   2.3716   50.062   3.2400   44.592   2.6592 5.470387 4.191552 
1 1 1  -30   25   26 o   29.614   2.7860   9.9684   1.1062   12.838   2.2886   7.2837   2.1412   34.356   3.3307   24.871   4.4669 9.485415 5.572001 
1 1 1  -30   25   27 o   7.3960   3.5721   0.0000   0.0000  ?   ?   -2.0306   1.5944  ?   ?    7.3960   3.5721      ?      ? 
1 1 1  -30   26    1 o   12.858   3.1980   1.0874   0.8409  -0.7741   1.6681   2.9798   1.6957   9.2370   4.1884   16.480   4.8338 -7.242707 6.396009 
1 1 1  -30   26    2 o   40.910   1.8068   17.040   1.0240   17.332   2.3286   16.810   1.8278   41.132   2.8306   40.688   2.2462 0.4440231 3.613564 
1 1 1  -30   26    3 o   23.332   3.3930   5.9711   1.0585   6.2116   2.4699   5.7907   1.8524   23.505   5.3694   23.158   4.1497 0.3468590 6.786048 
1 1 1  -30   26    4 o   24.083   4.0031   6.7636   0.9930   5.2531   4.1165   7.2438   1.3087   21.495   7.6210   26.671   2.4534 -5.175615 8.006211 
1 1 1  -30   26    5 o   28.576   3.6076   8.1052   0.8944   10.777   4.0765   7.3544   1.1459   30.220   6.8945   26.932   2.1273 3.288057 7.215239 
1 1 1  -30   26    6 o   11.073   3.4077  -0.4014   0.9216  -4.1103   3.5051   0.9216   1.2503   11.290   5.4144   10.855   4.1394 0.4352636 6.815460 
1 1 1  -30   26    7 o   20.453   3.3370   4.9716   0.8378   2.7802   2.7371   5.9382   1.2073   16.774   6.1874   24.131   2.5015 -7.356949 6.673992 
1 1 1  -30   26    8 o   45.390   2.4742   21.179   1.1079   21.897   4.2209   20.923   1.5022   45.236   4.6654   45.543   1.6492 -0.3069000 4.948347 
1 1 1  -30   26    9 o   38.684   3.7240   18.300   1.1595   12.905   4.6172   20.109   1.5483   32.744   7.2432   44.623   1.7349 -11.87846 7.448085 
1 1 1  -30   26   10 o   39.056   2.5308   14.134   1.0199   20.472   4.0704   12.015   1.3609   43.675   4.6599   34.436   1.9760 9.238853 5.061512 
1 1 1  -30   26   11 o   21.838   4.2386   4.8164   0.9057   6.4113   4.5558   4.4206   1.1305   22.915   8.0280   20.760   2.7228 2.155436 8.477177 
1 1 1  -30   26   12 o   22.150   2.3714   5.0240   0.7129   5.6218   1.7603   4.6172   1.1981   23.115   3.8077   21.185   2.8277 1.929632 4.742808 
1 1 1  -30   26   13 o   43.200   1.8949   19.182   1.0428   19.105   2.8078   19.228   1.6589   42.848   3.2765   43.552   1.9045 -0.7039719 3.789803 
1 1 1  -30   26   14 o   21.881   3.0100   5.2279   0.8804   5.1517   2.0797   5.2838   1.5268   21.291   4.9697   22.470   3.3973 -1.179295 6.019969 
1 1 1  -30   26   15 o   11.081   3.2007   0.5564   0.7954  -0.4547   2.1320   1.1581   1.2687   10.808   4.8243   11.354   4.2077 -0.5463715 6.401468 
1 1 1  -30   26   16 o   8.7935   2.8587  -1.7096   0.7063   1.0691   2.0582  -3.1611   1.0752   12.698   5.1611   4.8886   2.4599 7.809851 5.717312 
1 1 1  -30   26   17 o   17.924   3.7153   3.6169   0.9367   4.3039   2.5682   3.2225   1.4746   18.954   6.0304   16.894   4.3413 2.059690 7.430518 
1 1 1  -30   26   18 o   17.075   3.1732   3.3329   0.8061   2.2211   1.6927   4.3438   1.5391   14.354   4.9049   19.795   4.0274 -5.440958 6.346451 
1 1 1  -30   26   19 o   24.515   3.2145   6.9151   0.9713   5.8829   2.5559   7.5479   1.5667   22.115   5.7326   26.915   2.9104 -4.800819 6.429092 
1 1 1  -30   26   20 o   14.000   3.4996   1.9864   0.8902   3.1365   1.9169   0.9892   1.6620   16.369   5.2102   11.631   4.6736 4.738616 6.999196 
1 1 1  -30   26   21 o   21.568   3.3023   5.7501   1.0160   2.8017   2.3531   7.9903   1.7879   15.725   5.7433   27.411   3.2613 -11.68560 6.604619 
1 1 1  -30   26   22 o   14.110   3.6342   1.9537   0.9538   3.5697   2.2272   0.7434   1.6681   17.099   5.6263   11.121   4.6016 5.978222 7.268412 
1 1 1  -30   26   23 o   35.287   2.4819   13.550   1.2069   13.554   2.7556   13.548   2.1473   34.912   3.9465   35.663   3.0106 -0.7510796 4.963707 
1 1 1  -30   26   24 o   12.229   3.4670   1.2563   0.9116   1.2933   1.8309   1.2196   1.8155   12.307   4.9220   12.152   4.8841 0.1552668 6.934037 
1 1 1  -30   26   25 o   30.243   2.8133   10.263   1.2015   10.715   2.5037   9.8458   2.3101   30.811   4.0629   29.674   3.8925 1.137094 5.626663 
1 1 1  -30   26   26 o   19.792   3.8539   4.9348   1.1422   7.2499   2.5713   3.0843   2.0552   23.863   5.4971   15.720   5.4030 8.143744 7.707779 
1 1 1  -30   26   27 o   16.975   5.5481   0.0000   0.0000  ?   ?    3.8093   2.1658  ?   ?    16.975   5.5481      ?      ? 
1 1 1  -30   27    1 o   36.424   1.9182   13.634   0.9542   13.271   2.2241   13.907   1.6712   35.866   3.1006   36.982   2.2594 -1.116379 3.836493 
1 1 1  -30   27    2 o   13.211   3.7186   1.1840   1.0457   0.6851   2.3562   1.5821   1.8801   12.934   5.4173   13.488   5.0956 -0.5541964 7.437260 
1 1 1  -30   27    3 o   31.536   2.7663   10.466   1.0910   10.325   3.0013   10.546   1.7142   30.968   4.8459   32.104   2.6698 -1.135847 5.532669 
1 1 1  -30   27    4 o   18.571   3.7145   3.7182   0.8171   1.7664   3.8769   4.2394   1.0353   16.767   6.9811   20.376   2.5404 -3.609089 7.428974 
1 1 1  -30   27    5 o   15.178   3.6619   2.2137   0.7864   2.6235   2.8201   2.0552   1.0906   16.569   6.2464   13.788   3.8237 2.780491 7.323788 
1 1 1  -30   27    6 o   51.459   2.6365   29.815   1.3641   22.865   4.5865   32.757   1.9415   45.958   4.9899   56.960   1.7043 -11.00224 5.272934 
1 1 1  -30   27    7 o   23.766   3.7712   6.1340   0.8624   6.4911   3.6680   6.0242   1.1274   23.207   7.1775   24.326   2.3173 -1.118734 7.542323 
1 1 1  -30   27    8 o   29.778   2.5162   8.2302   0.8928   12.872   3.0136   6.2761   1.2687   34.780   4.3325   24.776   2.5604 10.00334 5.032471 
1 1 1  -30   27    9 o   25.026   3.7896   6.0868   0.9104   9.3358   3.9537   5.1149   1.1827   27.707   7.1021   22.345   2.6465 5.361870 7.579158 
1 1 1  -30   27   10 o   23.908   3.9647   7.0379   0.9933   4.3991   4.1533   7.8674   1.3056   20.040   7.5730   27.775   2.3503 -7.734388 7.929345 
1 1 1  -30   27   11 o   37.657   2.6686   14.298   1.0329   16.447   3.8615   13.514   1.4100   38.805   4.9755   36.508   1.9311 2.296898 5.337129 
1 1 1  -30   27   12 o   11.436   2.8448   0.9862   0.6500  -0.3041   1.3763   2.1412   1.2319   8.8571   3.9209   14.014   4.1229 -5.157025 5.689624 
1 1 1  -30   27   13 o   26.687   2.9163   7.8579   0.9475   7.1086   2.4975   8.3159   1.5268   24.958   5.1771   28.417   2.6864 -3.459095 5.832572 
1 1 1  -30   27   14 o   36.973   1.8274   13.871   0.9207   15.335   2.2456   12.853   1.5606   38.462   2.9193   35.484   2.1990 2.977581 3.654819 
1 1 1  -30   27   15 o   20.859   3.0626   4.6349   0.8834   7.2346   2.1381   2.8047   1.5053   25.926   4.1235   15.793   4.5293 10.13350 6.125169 
1 1 1  -30   27   16 o   31.511   2.4706   10.211   1.0017   11.815   2.7679   9.3020   1.5698   33.011   4.1924   30.011   2.6153 2.999540 4.941233 
1 1 1  -30   27   17 o   37.677   1.9117   14.599   0.9874   15.329   2.3347   14.064   1.7111   38.318   3.0465   37.035   2.3101 1.282330 3.823332 
1 1 1  -30   27   18 o   21.058   3.4639   4.9391   0.9653   6.3222   2.4914   4.0643   1.5759   23.108   5.4689   19.007   4.2528 4.101173 6.927879 
1 1 1  -30   27   19 o   20.245   3.0731   4.6708   0.8456   4.5128   1.8678   4.8015   1.5452   19.680   4.7850   20.809   3.8576 -1.129452 6.146300 
1 1 1  -30   27   20 o   22.043   3.4330   5.4582   0.9796   7.0717   2.6143   4.4913   1.5667   24.133   5.5318   19.952   4.0672 4.181248 6.866053 
1 1 1  -30   27   21 o   7.9159   2.5783  -0.7974   0.6704  -0.7834   1.3578  -0.8110   1.3240   7.9911   3.6761   7.8407   3.6161 0.1503181 5.156508 
1 1 1  -30   27   22 o   29.261   2.8330   9.4795   1.1665   10.872   2.5160   8.2760   2.1750   31.239   4.0270   27.284   3.9858 3.954962 5.665989 
1 1 1  -30   27   23 o   16.950   3.9836   3.5022   1.0813   3.6680   2.7955   3.3976   1.7633   17.105   6.2586   16.795   4.9302 0.3104992 7.967237 
1 1 1  -30   27   24 o   14.703   3.5489   2.4780   0.9315   3.5697   1.8493   1.3701   1.8770   17.007   5.0641   12.399   4.9733 4.607930 7.097818 
1 1 1  -30   27   25 f   16.182   3.9643   2.8894   1.1590   5.9627   2.8047   0.7250   1.9753   20.881   6.2404   11.482   4.8909 9.398749 7.928621 
1 1 1  -30   27   26 o   17.665   5.6282   0.0000   0.0000  ?   ?    4.1165   2.2364  ?   ?    17.665   5.6282      ?      ? 
1 1 1  -30   28    1 o   16.610   4.1741   2.4622   1.3767   4.4022   2.4299  -0.0737   3.1764   19.589   5.7992   13.630   6.0051 5.958767 8.348174 
1 1 1  -30   28    2 o   13.816   3.7417   1.4296   1.0408   0.0399   2.8201   2.2426   1.6497   13.055   5.7057   14.577   4.8422 -1.521956 7.483398 
1 1 1  -30   28    3 o   34.505   3.6349   13.196   1.1003   12.893   4.4452   13.296   1.4623   32.803   6.9838   36.208   2.0193 -3.405212 7.269835 
1 1 1  -30   28    4 o   25.143   3.9078   7.4471   0.8924   6.1348   3.9967   7.8244   1.1489   22.519   7.5369   27.767   2.0689 -5.247719 7.815669 
1 1 1  -30   28    5 o   17.190   4.3124   2.4450   0.8426   5.8399   4.2056   1.5944   1.0537   22.075   7.7152   12.305   3.8553 9.769917 8.624847 
1 1 1  -30   28    6 o   13.818   3.7286   1.1120   1.0250   3.6127   2.6204  -0.4946   1.6835   18.038   6.1028   9.5990   4.2857 8.438659 7.457280 
1 1 1  -30   28    7 o   19.532   3.7529   4.3633   0.8973   1.2227   4.1779   5.2224   1.1428   16.469   7.0670   22.595   2.5288 -6.126408 7.505820 
1 1 1  -30   28    8 o   45.105   2.8363   20.879   1.1331   22.807   4.9275   20.303   1.4715   45.372   5.4301   44.838   1.6409 0.5332336 5.672646 
1 1 1  -30   28    9 o   11.098   3.2990   0.2176   0.8520  -1.5636   2.6604   1.0568   1.2534   11.069   5.1129   11.126   4.1703 -0.5668545E-01 6.598013 
1 1 1  -30   28   10 o   39.996   3.0483   13.897   1.0327   24.425   5.3821   11.397   1.2780   46.470   5.7910   33.522   1.9061 12.94714 6.096679 
1 1 1  -30   28   11 o   25.421   3.5832   5.4233   0.8589   12.595   4.0858   3.5144   1.0875   32.421   6.5304   18.422   2.9516 13.99923 7.166457 
1 1 1  -30   28   12 o   36.090   2.3824   14.683   1.0201   10.181   2.6573   17.489   1.6558   30.710   4.3264   41.470   1.9964 -10.76004 4.764754 
1 1 1  -30   28   13 o   11.541   3.0136   1.1862   0.6478   0.8632   1.5575   1.4162   1.1090   11.321   4.5348   11.760   3.9701 -0.4388227 6.027109 
1 1 1  -30   28   14 o   10.693   2.8424   0.2534   0.7260  -2.2979   1.8647   1.8801   1.1889   8.2324   3.9482   13.153   4.0900 -4.920582 5.684751 
1 1 1  -30   28   15 o   20.629   2.5601   4.4840   0.7100   5.4282   1.7172   3.8185   1.2104   22.175   4.0199   19.084   3.1712 3.091421 5.120195 
1 1 1  -30   28   16 o   32.082   2.4462   10.753   0.9931   11.348   2.7402   10.414   1.5575   32.342   4.2364   31.823   2.4471 0.5184803 4.892358 
1 1 1  -30   28   17 o   22.511   2.8696   5.9204   0.8375   3.5236   1.8463   7.9104   1.5329   17.422   5.0226   27.601   2.7770 -10.17852 5.739129 
1 1 1  -30   28   18 o   36.872   2.3293   14.159   1.1471   15.827   2.9276   13.084   1.8862   38.261   3.8259   35.483   2.6579 2.777737 4.658504 
1 1 1  -30   28   19 o   13.189   3.0358   0.8206   0.7605   4.6172   2.0459  -1.4254   1.2104   19.636   5.1470   6.7413   3.2205 12.89511 6.071550 
1 1 1  -30   28   20 o   39.153   2.1582   15.964   1.1175   17.474   2.8907   15.013   1.8217   40.228   3.5930   38.079   2.3920 2.148453 4.316392 
1 1 1  -30   28   21 o   22.675   2.9380   5.8533   0.9029   5.4804   1.9814   6.1655   1.6589   21.492   4.7371   23.857   3.4768 -2.364208 5.876056 
1 1 1  -30   28   22 o   21.210   3.9395   5.6304   1.1659   5.8061   2.8846   5.5112   1.9569   20.838   6.3491   21.582   4.6657 -0.7443657 7.879090 
1 1 1  -30   28   23 o   13.808   3.6235   2.0467   0.9633   1.3793   1.9753   2.6819   1.8801   12.597   5.0814   15.018   5.1671 -2.420962 7.247077 
1 1 1  -30   28   24 o   27.532   2.9808   8.7378   1.1205   7.4926   2.2456   9.9778   2.2364   25.083   4.6510   29.982   3.7296 -4.899508 5.961667 
1 1 1  -30   28   25 f   20.053   5.1027   0.0000   0.0000  ?   ?    5.0442   2.0521  ?   ?    20.053   5.1027      ?      ? 
1 1 1  -30   29    1 o   15.109   3.6570   2.3541   0.8955   2.8846   2.3101   2.0183   1.4623   16.398   5.7194   13.820   4.5589 2.577529 7.313987 
1 1 1  -30   29    2 o   16.715   3.4830   2.8533   1.0563  -0.3195   2.7525   4.8292   1.7142   12.469   5.5291   20.961   4.2372 -8.492097 6.965963 
1 1 1  -30   29    3 o   10.817   3.5239  -1.5438   1.2014  -4.5128   3.5635  -0.0338   1.8125   11.062   5.3422   10.571   4.5971 0.4908237 7.047895 
1 1 1  -30   29    4 o   33.170   2.4871   9.9189   0.8803   15.987   3.4683   7.8551   1.1796   38.546   4.4989   27.793   2.1222 10.75326 4.974273 
1 1 1  -30   29    5 o   13.883   4.0129   1.2772   0.8347   2.7218   3.7693   0.8663   1.0721   17.527   7.0404   10.238   3.8532 7.288958 8.025862 
1 1 1  -30   29    6 o   42.331   2.9412   19.128   1.1150   18.948   4.6326   19.185   1.4684   41.099   5.6358   43.564   1.6854 -2.464516 5.882444 
1 1 1  -30   29    7 f   58.116   2.5366   33.022   1.2985   40.449   5.8982   30.926   1.6650   60.866   4.8453   55.367   1.5036 5.499409 5.073206 
1 1 1  -30   29    8 o   19.542   3.1475   4.9540   0.8439  -1.8801   3.6280   7.0257   1.0998   12.808   5.9371   26.276   2.0927 -13.46749 6.295096 
1 1 1  -30   29    9 o   15.622   3.7820   2.3554   0.8446   1.4285   3.6065   2.6388   1.1028   15.702   6.6452   15.542   3.6133 0.1599026 7.564038 
1 1 1  -30   29   10 o   20.432   3.4808   4.5627   0.7698   4.7585   2.9768   4.4943   1.0383   19.936   6.5045   20.928   2.4808 -0.9920864 6.961514 
1 1 1  -30   29   11 o   16.801   3.3598   3.0904   0.7729   1.2165   3.0505   3.7263   1.0353   14.603   6.1424   19.000   2.7244 -4.396443 6.719527 
1 1 1  -30   29   12 o   20.512   2.7410   5.4007   0.6972   1.8862   1.8432   7.5387   1.1213   13.827   5.0797   27.198   2.0614 -13.37108 5.482057 
1 1 1  -30   29   13 o   34.347   2.2923   12.466   0.9757   12.058   2.7034   12.697   1.5268   33.452   4.0407   35.242   2.1661 -1.790070 4.584675 
1 1 1  -30   29   14 o   22.549   2.8362   5.4669   0.8418   6.0795   2.0890   5.0534   1.4100   23.155   4.6746   21.942   3.2130 1.212154 5.672373 
1 1 1  -30   29   15 o   13.935   3.5591   1.6844   0.7662   3.7140   2.5098   0.7926   1.1028   17.819   5.9726   10.050   3.8726 7.768958 7.118208 
1 1 1  -30   29   16 o   39.869   1.9847   16.290   1.0659   17.959   2.6665   15.179   1.7756   41.297   3.2284   38.442   2.3095 2.855286 3.969445 
1 1 1  -30   29   17 o   37.744   2.0163   14.003   0.9994   19.605   2.7894   10.875   1.5575   43.030   3.2412   32.458   2.3993 10.57190 4.032629 
1 1 1  -30   29   18 o   13.599   3.1886   1.8718   0.7933   0.3041   2.0675   2.8477   1.2872   11.369   4.9264   15.828   4.0494 -4.458784 6.377113 
1 1 1  -30   29   19 o   16.104   3.8188   2.8255   0.9127   4.5650   2.7341   1.9538   1.3701   18.929   6.2337   13.280   4.4129 5.649174 7.637571 
1 1 1  -30   29   20 o   9.9938   3.0336  -0.0390   0.8027  -1.1520   1.5268   1.1950   1.6927   8.0816   3.7841   11.906   4.7425 -3.824438 6.067161 
1 1 1  -30   29   21 o   8.8239   2.7863  -0.5150   0.7373  -1.4531   1.4715   0.4270   1.4776   7.5850   3.5975   10.063   4.2558 -2.477836 5.572665 
1 1 1  -30   29   22 o   17.032   3.9038   3.1932   1.1757   6.4666   2.7310   0.7188   2.0644   22.304   5.9930   11.760   5.0043 10.54442 7.807629 
1 1 1  -30   29   23 o   6.7423   2.3473  -2.8612   0.7776  -2.3163   1.6527  -3.3454   1.4684   7.3738   3.5764   6.1108   3.0413 1.263011 4.694687 
1 1 1  -30   29   24 o   27.876   3.9342   0.0000   0.0000  ?   ?    8.7429   2.1934  ?   ?    27.876   3.9342      ?      ? 
1 1 1  -30   29   25 o   19.220   5.0951   0.0000   0.0000  ?   ?    4.7155   1.9907  ?   ?    19.220   5.0951      ?      ? 
1 1 1  -30   30    1 o   15.424   4.0022   2.1854   1.2067   3.7786   2.4699   0.6636   2.3593   18.109   5.9249   12.738   5.3820 5.370908 8.004419 
1 1 1  -30   30    2 f   26.835   3.9196   9.0709   0.9770   6.3283   4.0243   9.9502   1.2902   22.401   7.5629   31.269   2.0631 -8.868217 7.839247 
1 1 1  -30   30    3 o   20.162   3.6079   4.2948   0.8289   5.1978   3.0843   3.9629   1.1336   20.753   6.6092   19.571   2.8961 1.182249 7.215887 
1 1 1  -30   30    4 o   23.191   3.9086   4.9390   0.8482   9.4280   4.0612   3.7540   1.0721   27.316   7.2941   19.066   2.8116 8.249641 7.817204 
1 1 1  -30   30    5 o   19.476   3.2478   3.9500   0.7496   4.9766   2.4914   3.5082   1.0721   20.544   5.8063   18.408   2.9121 2.136168 6.495684 
1 1 1  -30   30    6 f   15.663   4.1155   1.9994   0.7609   4.6725   3.8861   1.3486   0.9462   19.954   7.3701   11.371   3.6646 8.583346 8.230951 
1 1 1  -30   30    7 o   20.470   3.9908   4.7837   0.8583   3.1119   4.5711   5.1702   1.0568   18.465   7.6275   22.475   2.3510 -4.009815 7.981607 
1 1 1  -30   30    8 o   54.877   2.6742   30.782   1.3377   34.363   5.6678   29.676   1.7510   55.584   5.0984   54.171   1.6162 1.413387 5.348487 
1 1 1  -30   30    9 o   45.822   2.7543   19.843   1.0293   27.473   5.2378   17.977   1.2810   49.457   5.2953   42.187   1.5183 7.270134 5.508656 
1 1 1  -30   30   10 o   22.672   3.6830   6.9478   0.9384   1.7234   4.1411   8.4787   1.2134   16.513   7.0591   28.831   2.1044 -12.31782 7.366087 
1 1 1  -30   30   11 o   20.467   3.9835   4.9167   0.8826   2.7064   4.7432   5.4221   1.0844   17.950   7.6098   22.985   2.3589 -5.035604 7.967066 
1 1 1  -30   30   12 o   9.7247   2.8684  -0.2125   0.7321  -2.5835   2.0675   1.0875   1.1336   8.5858   4.1273   10.864   3.9844 -2.277773 5.736722 
1 1 1  -30   30   13 o   34.667   1.9783   11.795   0.9116   16.318   2.4730   9.1546   1.4438   39.489   3.1312   29.846   2.4188 9.643644 3.956652 
1 1 1  -30   30   14 o   16.380   3.4406   3.0099   0.8175   2.8539   2.2886   3.0966   1.2718   16.061   5.6837   16.699   3.8789 -0.6378288 6.881157 
1 1 1  -30   30   15 o   30.800   1.9812   9.8892   0.8383   9.7935   1.9323   9.9625   1.4807   30.498   3.1678   31.102   2.3804 -0.6039429 3.962493 
1 1 1  -30   30   16 o   24.408   2.3657   6.2504   0.7779   6.8628   1.9384   5.8399   1.2995   25.153   3.8532   23.662   2.7458 1.491154 4.731468 
1 1 1  -30   30   17 o   36.284   2.2911   13.313   1.0726   17.099   3.0351   11.244   1.6589   39.655   3.8269   32.914   2.5200 6.741211 4.582126 
1 1 1  -30   30   18 o   9.5729   2.9338  -0.0709   0.7525  -1.0967   1.8493   0.6328   1.2687   9.1495   4.2402   9.9962   4.0558 -0.8467226 5.867640 
1 1 1  -30   30   19 o   21.919   3.4019   5.5728   0.9348   5.9443   2.6726   5.3729   1.4377   21.434   5.9997   22.404   3.2086 -0.9702110 6.803798 
1 1 1  -30   30   20 o   37.280   1.9477   14.666   1.0217   14.217   2.1381   15.077   1.9569   36.614   2.9198   37.945   2.5786 -1.330250 3.895383 
1 1 1  -30   30   21 o   17.156   3.9872   3.6268   1.0858   4.0919   2.6880   3.3116   1.8217   17.797   6.1730   16.516   5.0482 1.281151 7.974370 
1 1 1  -30   30   22 o   16.323   3.6456   3.1641   0.9498   4.9367   2.2333   1.8524   1.6527   19.621   5.4820   13.025   4.8073 6.596441 7.291207 
1 1 1  -30   30   23 o   12.804   3.6348   1.4153   1.0255   0.4854   2.5528   2.0398   1.7142   12.161   5.3674   13.446   4.9027 -1.285024 7.269501 
1 1 1  -30   30   24 o   13.752   5.0233   0.0000   0.0000  ?   ?    2.2180   1.8002  ?   ?    13.752   5.0233      ?      ? 
1 1 1  -30   31    1 o   24.366   3.4141   6.8005   0.8205   6.2392   3.0812   7.0042   1.1182   22.531   6.4861   26.202   2.1338 -3.671045 6.828130 
1 1 1  -30   31    2 o   38.499   2.8261   14.652   0.9528   18.346   4.3561   13.618   1.2196   40.318   5.4022   36.680   1.6625 3.637516 5.652239 
1 1 1  -30   31    3 o   11.681   3.7055  -0.6284   1.2848  -1.4346   2.6634   0.1229   2.4822   11.091   5.1203   12.270   5.3577 -1.178810 7.411012 
1 1 1  -30   31    4 o   15.451   3.5265   2.3237   0.7447   0.0676   3.7233   2.8877   0.9308   14.443   6.4143   16.459   2.9330 -2.015850 7.053056 
1 1 1  -30   31    5 o   17.193   3.7393   3.0092   0.7468   1.0660   4.3131   3.4161   0.9032   16.149   7.0568   18.237   2.4762 -2.088186 7.478679 
1 1 1  -30   31    6 o   38.764   2.6344   16.827   0.9688   14.014   3.5666   17.876   1.3302   35.484   5.0257   42.045   1.5818 -6.561573 5.268757 
1 1 1  -30   31    7 o   59.430   2.7839   35.074   1.4814   43.533   6.5925   32.622   1.9108   62.110   5.3071   56.750   1.6835 5.360550 5.567735 
1 1 1  -30   31    8 o   10.555   3.5327  -0.2985   0.7342  -1.6865   4.0458   0.0092   0.8970   13.504   6.2634   7.6059   3.2696 5.898156 7.065417 
1 1 1  -30   31    9 o   36.002   2.4145   12.825   0.8432   15.630   3.4283   11.910   1.1182   37.711   4.5455   34.293   1.6304 3.418072 4.829062 
1 1 1  -30   31   10 o   10.130   3.1828   0.0884   0.6904  -0.5222   2.6726   0.3011   0.9308   11.890   5.3511   8.3696   3.4476 3.519925 6.365515 
1 1 1  -30   31   11 o   14.089   4.3855   0.5949   1.4469   2.0582   4.3469  -0.1352   2.1688   16.964   7.2415   11.215   4.9487 5.749106 8.770920 
1 1 1  -30   31   12 o   12.348   3.4680   0.7519   0.6561   3.5297   2.7034  -0.1382   0.8663   17.513   6.1793   7.1821   3.1504 10.33095 6.936046 
1 1 1  -30   31   13 o   21.529   2.5768   4.7909   0.7387   6.4850   1.9108   3.7233   1.2042   24.537   3.8936   18.520   3.3763 6.017939 5.153620 
1 1 1  -30   31   14 o   20.619   3.4101   4.7442   0.8702   5.2961   2.6604   4.4759   1.2933   20.633   6.0553   20.606   3.1382 0.2736664E-01 6.820199 
1 1 1  -30   31   15 o   12.627   3.3276   1.5129   0.7599   2.1780   1.9231   1.0783   1.2564   14.266   5.1937   10.988   4.1615 3.277263 6.655279 
1 1 1  -30   31   16 o   30.739   2.5837   10.070   0.9509   10.623   2.8324   9.7905   1.4316   30.686   4.6151   30.793   2.3245 -0.1073914 5.167463 
1 1 1  -30   31   17 o   9.2376   2.6713  -0.2268   0.6540  -1.9261   1.3394   1.3947   1.2780   6.7257   3.2527   11.749   4.2382 -5.023787 5.342510 
1 1 1  -30   31   18 o   26.511   2.6958   7.5458   0.9646   8.9825   2.4422   6.6079   1.5944   28.190   4.3318   24.832   3.2103 3.357557 5.391683 
1 1 1  -30   31   19 o   10.891   3.1805   0.5015   0.7764   1.9692   1.9569  -0.4639   1.2872   13.659   5.1874   8.1230   3.6815 5.535754 6.360989 
1 1 1  -30   31   20 o   18.611   3.8946   4.1701   1.0356   5.6310   2.7310   3.2778   1.6681   20.686   6.1529   16.537   4.7762 4.148657 7.789109 
1 1 1  -30   31   21 o   9.2489   3.0242  -0.8309   0.8995  -1.5084   2.2917  -0.3932   1.4807   9.7223   4.5679   8.7755   3.9644 0.9468107 6.048306 
1 1 1  -30   31   22 o   13.473   2.6631   1.5408   0.7264   4.2148   1.4316  -1.2134   1.4746   19.164   3.8706   7.7828   3.6588 11.38099 5.326172 
1 1 1  -30   31   23 o   19.390   5.2947   0.0000   0.0000  ?   ?    4.8353   2.1105  ?   ?    19.390   5.2947      ?      ? 
1 1 1  -30   32    1 o   11.946   3.6085   0.5213   0.7987  -1.7572   3.9444   1.0998   1.0015   13.248   6.1600   10.645   3.7605 2.603564 7.217095 
1 1 1  -30   32    2 f   17.852   3.6119   3.3430   0.7439   4.2793   3.0290   3.0382   0.9861   18.875   6.5523   16.829   3.0412 2.045897 7.223733 
1 1 1  -30   32    3 f   40.408   2.6622   15.701   0.9093   20.966   4.4052   14.331   1.1459   43.169   5.1024   37.647   1.5218 5.521343 5.324489 
1 1 1  -30   32    4 o   23.477   3.4180   4.6021   0.7038   10.589   3.6403   3.1672   0.8724   29.417   6.3674   17.538   2.4873 11.87901 6.835959 
1 1 1  -30   32    5 o   24.400   4.0660   6.0800   0.7774   8.9211   4.4237   5.4743   0.9431   25.634   7.8731   23.167   2.0354 2.466551 8.131916 
1 1 1  -30   32    6 o   33.626   3.1861   9.5954   0.8085   18.407   4.8384   7.8274   0.9708   39.478   6.1279   27.774   1.7476 11.70437 6.372262 
1 1 1  -30   32    7 o   15.613   3.3475   2.5079   0.6972   0.9339   3.1672   2.9522   0.8940   14.326   6.1505   16.901   2.6447 -2.574710 6.694980 
1 1 1  -30   32    8 o   21.123   4.0769   5.0941   0.7968   4.3407   4.7247   5.2470   0.9585   19.579   7.8750   22.667   2.1142 -3.087328 8.153862 
1 1 1  -30   32    9 o   30.568   3.7390   10.006   0.8092   11.870   4.3868   9.5846   0.9923   30.366   7.3021   30.770   1.6123 -0.4049873 7.478003 
1 1 1  -30   32   10 o   15.857   4.0743   2.2220   0.7649   1.8524   4.8169   2.2917   0.9093   17.197   7.4867   14.517   3.2171 2.680405 8.148627 
1 1 1  -30   32   11 o   9.2505   2.7541   0.1988   0.5953  -0.6482   1.7019   0.6543   0.9155   9.3199   4.2281   9.1811   3.5302 0.1388483 5.508144 
1 1 1  -30   32   12 o   18.910   2.9232   3.8617   0.6574   4.3223   2.0644   3.6465   0.9646   19.058   5.2509   18.762   2.5706 0.2963734 5.846400 
1 1 1  -30   32   13 o   24.251   2.8908   6.7559   0.7292   5.8859   2.3839   7.1393   1.0506   22.080   5.4291   26.422   1.9882 -4.342237 5.781678 
1 1 1  -30   32   14 o   32.651   2.0259   11.445   0.8417   10.039   2.1596   12.343   1.3793   30.573   3.5319   34.729   1.9859 -4.155804 4.051898 
1 1 1  -30   32   15 o   19.654   3.4846   4.3565   0.8632   5.4129   2.6081   3.8339   1.2902   20.701   5.9701   18.607   3.5953 2.093393 6.969156 
1 1 1  -30   32   16 o   27.134   2.2774   7.5836   0.8079   9.1761   2.1965   6.6570   1.2780   28.981   3.7895   25.286   2.5270 3.694721 4.554769 
1 1 1  -30   32   17 o   27.117   2.5248   7.4959   0.8612   10.251   2.5774   6.1133   1.2933   30.117   4.2790   24.116   2.6814 6.000898 5.049695 
1 1 1  -30   32   18 o   16.670   3.3025   3.3564   0.8564   2.0582   2.0982   4.2516   1.4469   13.966   5.3517   19.374   3.8711 -5.407980 6.604989 
1 1 1  -30   32   19 o   16.319   3.3508   3.2021   0.8517   2.2733   1.9261   3.9383   1.5268   14.226   5.1961   18.411   4.2324 -4.184621 6.701666 
1 1 1  -30   32   20 o   11.403   3.3666   0.8307   0.8960   0.4024   2.1627   1.1336   1.5299   11.416   4.9928   11.391   4.5176 0.2501869E-01 6.733231 
1 1 1  -30   32   21 o   12.528   2.9795   1.3567   0.7300   3.3270   1.5667  -0.3625   1.3670   16.593   4.5757   8.4643   3.8173 8.128362 5.958902 
1 1 1  -30   32   22 o   14.026   4.6630   0.0000   0.0000  ?   ?    2.3531   1.5299  ?   ?    14.026   4.6630      ?      ? 
1 1 1  -30   33    1 o   20.450   4.1984   3.6374   0.7683   8.8566   4.3346   2.5129   0.9339   25.666   7.7755   15.234   3.1700 10.43138 8.396867 
1 1 1  -30   33    2 o   35.527   3.8475   13.169   0.9611   16.825   5.2470   12.349   1.1766   36.147   7.5082   34.907   1.6853 1.239174 7.694991 
1 1 1  -30   33    3 o   13.385   3.7719   1.2837   0.6825   3.1826   3.3055   0.7895   0.8602   17.324   6.6984   9.4459   3.4701 7.877744 7.543859 
1 1 1  -30   33    4 o   46.031   2.9968   20.481   1.0018   27.550   5.6771   18.967   1.2165   48.714   5.8269   43.349   1.4032 5.365086 5.993506 
1 1 1  -30   33    5 f   15.769   3.0835   2.7642   0.6188   0.3011   2.9030   3.4314   0.7864   13.213   5.7817   18.324   2.1459 -5.111035 6.167097 
1 1 1  -30   33    6 o   17.563   3.9435   2.9420   0.6211   3.2287   4.5650   2.8969   0.7188   18.289   7.5926   16.837   2.1347 1.451656 7.886959 
1 1 1  -30   33    7 o   47.075   2.6294   20.504   0.9147   29.580   5.2224   18.576   1.1090   51.224   5.0976   42.925   1.2918 8.298679 5.258749 
1 1 1  -30   33    8 o   14.952   4.3726   1.3784   0.5487   5.3207   5.1302   0.9062   0.6144   20.567   8.2335   9.3366   2.9474 11.23072 8.745135 
1 1 1  -30   33    9 o   14.954   3.3286   2.1942   0.5816   1.5852   3.1027   2.3347   0.7158   14.852   6.2185   15.057   2.3770 -0.2044106 6.657296 
1 1 1  -30   33   10 o   11.437   3.3669   0.7713   0.5543   2.1535   2.7034   0.4147   0.6973   15.069   5.9962   7.8046   3.0643 7.264622 6.733821 
1 1 1  -30   33   11 o   10.096   2.8404   0.7228   0.5125   0.6574   1.7664   0.7496   0.7219   11.257   4.7013   8.9355   3.1891 2.321677 5.680892 
1 1 1  -30   33   12 o   35.176   2.1563   12.878   0.8015   13.455   2.8109   12.647   1.1213   35.052   4.0096   35.301   1.5882 -0.2485085 4.312638 
1 1 1  -30   33   13 o   31.946   1.7942   10.682   0.6724   10.343   2.0214   10.850   1.0076   31.186   3.2409   32.706   1.5404 -1.520077 3.588316 
1 1 1  -30   33   14 o   48.902   1.7009   23.969   1.0330   27.752   3.0321   22.014   1.5667   51.297   2.9554   46.508   1.6844 4.788765 3.401710 
1 1 1  -30   33   15 o   13.386   3.2383   1.9224   0.6782   2.2303   1.9661   1.7603   1.0353   14.230   5.2446   12.541   3.8001 1.689509 6.476587 
1 1 1  -30   33   16 o   19.422   3.2644   4.1866   0.7694   5.2900   2.4668   3.6864   1.1182   20.241   5.7960   18.603   3.0055 1.637829 6.528871 
1 1 1  -30   33   17 o   17.492   3.4278   3.6690   0.8396   3.1242   2.4822   3.9475   1.2687   16.125   5.8977   18.859   3.4950 -2.734070 6.855499 
1 1 1  -30   33   18 o   26.087   2.7000   7.3485   0.9434   8.5801   2.4146   6.5587   1.5483   27.428   4.4017   24.747   3.1283 2.681168 5.400075 
1 1 1  -30   33   19 o   27.901   3.0155   8.6309   0.9943   10.135   2.9522   7.8674   1.4991   28.552   5.3672   27.250   2.7507 1.302229 6.031031 
1 1 1  -30   33   20 f   19.223   3.5906   4.4278   0.9357   5.8276   2.4730   3.5758   1.5053   21.113   5.7163   17.332   4.3465 3.781160 7.181103 
1 1 1  -30   33   21 o   11.578   4.5368   0.0000   0.0000  ?   ?    1.2718   1.5268  ?   ?    11.578   4.5368      ?      ? 
1 1 1  -30   34    1 o   34.247   2.1774   10.779   0.7206   16.045   3.1212   9.1976   0.9370   38.364   4.0679   30.130   1.5549 8.233931 4.354897 
1 1 1  -30   34    2 o   16.151   2.9904   2.9314   0.6429  -4.2516   4.0305   4.2947   0.7649   11.769   5.6833   20.533   1.8627 -8.763036 5.980777 
1 1 1  -30   34    3 o   26.669   4.3613   7.7876   0.7128   10.257   5.1886   7.3943   0.8264   26.314   8.5875   27.024   1.5290 -0.7095604 8.722558 
1 1 1  -30   34    4 o   24.860   3.0548   5.0038   0.5296   10.918   3.4191   3.9199   0.6267   30.056   5.8982   19.665   1.5934 10.39081 6.109669 
1 1 1  -30   34    5 o   27.705   3.6631   5.9581   0.4820   14.386   4.6602   4.9859   0.5376   33.169   7.2258   22.241   1.2086 10.92812 7.326145 
1 1 1  -30   34    6 o   33.480   5.6086   15.174   2.5888   11.542   4.5466   19.977   6.0119   28.976   7.7087   37.985   8.1487 -9.008995 11.21721 
1 1 1  -30   34    7 o   21.713   5.1302   6.3407   1.8825   7.2653   3.5635   5.3053   3.9905   23.340   7.0459   20.085   7.4585 3.255417 10.26031 
1 1 1  -30   34    8 o   18.258   5.5186   3.1551   2.5963   4.6664   4.6172   1.2134   5.9320   19.302   7.7760   17.215   7.8328 2.087570 11.03713 
1 1 1  -30   34    9 o   20.884   5.8465   5.8474   2.6289   2.9460   4.9766   9.0962   5.5726   17.731   7.6627   24.037   8.8324 -6.305880 11.69304 
1 1 1  -30   34   10 o   17.337   5.1360   2.6035   2.2423  -0.1260   4.7217   5.0719   4.2701   15.089   6.9050   19.585   7.6049 -4.496061 10.27193 
1 1 1  -30   34   11 o   11.117   4.9442  -0.1536   2.2211  -0.1536   2.2211  ?   ?    11.117   4.9442  ?   ?       ?      ? 
1 1 1  -30   34   12 o   7.4170   3.5142  -1.4254   1.4008  -1.4254   1.4008  ?   ?    7.4170   3.5142  ?   ?       ?      ? 
1 1 1  -30   34   13 o   39.528   1.7528   14.246   0.5119   19.928   2.9245   13.041   0.6205   43.033   3.3980   36.024   0.8613 7.008904 3.505501 
1 1 1  -30   34   14 o   23.555   2.5486   5.6639   0.5202   7.0963   2.2948   5.2439   0.6728   24.386   4.8774   22.723   1.4804 1.663361 5.097138 
1 1 1  -30   34   15 o   11.859   3.2465   1.1860   0.6136   0.8663   2.6143   1.2841   0.8018   12.873   5.5583   10.845   3.3561 2.028040 6.492954 
1 1 1  -30   34   16 o   11.915   3.1266   1.2752   0.6788   0.3871   2.1780   1.6773   0.9861   11.570   5.0355   12.260   3.7076 -0.6905384 6.253158 
1 1 1  -30   34   17 o   6.5238   2.2088  -1.6315   0.5931  -3.0966   1.5022  -0.6758   0.9800   6.3791   3.1582   6.6684   3.0889 -0.2893004 4.417676 
1 1 1  -30   34   18 o   8.6316   2.8120  -0.4212   0.6689  -0.6420   2.0797  -0.3164   0.9861   10.039   4.5893   7.2244   3.2510 2.814397 5.624088 
1 1 1  -30   34   19 o   8.5874   2.7440  -0.3840   0.6989  -0.7772   1.6712  -0.1014   1.2012   8.8412   4.0718   8.3337   3.6794 0.5074635 5.487939 
1 1 1  -30   34   20 o   23.743   3.1052   0.0000   0.0000  ?   ?    6.1041   1.4746  ?   ?    23.743   3.1052      ?      ? 
1 1 1  -30   35    1 f   15.699   4.7268   1.3130   1.8553   4.8015   4.3069  -1.3271   3.2594   19.280   7.6009   12.118   5.6210 7.162057 9.453544 
1 1 1  -30   35    2 o   49.811   2.3604   23.082   0.8027   32.385   4.9398   21.277   0.9585   53.643   4.6043   45.979   1.0423 7.663513 4.720834 
1 1 1  -30   35    3 o   27.244   5.8793   10.512   2.5194   5.3852   4.2301   18.063   6.2300   20.013   7.6192   34.475   8.9563 -14.46149 11.75868 
1 1 1  -30   35    4 o   29.683   6.0183   13.163   2.6453   12.697   4.8722   13.716   5.7876   29.805   8.0030   29.561   8.9906 0.2439175 12.03654 
1 1 1  -30   35    5 o   18.685   5.3101   4.2466   2.0945   3.4314   3.6618   5.3361   4.8937   17.405   6.9608   19.965   8.0209 -2.559637 10.62019 
1 1 1  -30   35    6 o   35.241   6.0044   18.012   2.8871   16.933   4.9613   19.513   6.9059   35.780   7.1860   34.703   9.6216 1.077393 12.00889 
1 1 1  -30   35    7 o   51.879   4.5438   33.522   3.3178   38.329   6.9335   29.110   6.3621   55.771   6.2160   47.987   6.6290 7.784779 9.087511 
1 1 1  -30   35    8 o   15.754   4.9695   1.1261   2.2508   0.5284   4.8507   1.6435   4.1994   15.633   7.1052   15.874   6.9498 -0.2408152 9.939008 
1 1 1  -30   35    9 o   18.428   5.1357   3.1875   2.3123   6.8383   3.9444  -1.9845   5.5880   21.992   7.4875   14.864   7.0314 7.127551 10.27144 
1 1 1  -30   35   10 o   13.091   4.3972  -1.8751   2.0062  -2.2886   3.2317  -1.1981   5.2900   11.296   5.3453   14.886   6.9834 -3.590025 8.794319 
1 1 1  -30   35   11 o   21.350   4.4941   5.3115   1.8586   5.3115   1.8586  ?   ?    21.350   4.4941  ?   ?       ?      ? 
1 1 1  -30   35   12 o   29.916   4.3745   10.168   2.6173   10.168   2.6173  ?   ?    29.916   4.3745  ?   ?       ?      ? 
1 1 1  -30   35   13 o   18.277   5.2773   4.1503   2.0367   4.1503   2.0367  ?   ?    18.277   5.2773  ?   ?       ?      ? 
1 1 1  -30   35   14 o   12.083   5.1640   0.7250   2.2149   0.7250   2.2149  ?   ?    12.083   5.1640  ?   ?       ?      ? 
1 1 1  -30   35   15 o   7.3080   3.5303  -2.0767   1.5606  -2.0767   1.5606  ?   ?    7.3080   3.5303  ?   ?       ?      ? 
1 1 1  -30   35   16 o   25.520   3.3404   7.0779   1.7050   7.0779   1.7050  ?   ?    25.520   3.3404  ?   ?       ?      ? 
1 1 1  -30   35   17 o   11.760   3.3550   1.1156   0.5900   1.7418   2.7709   0.9462   0.7496   13.962   5.8625   9.5594   3.2640 4.402155 6.709904 
1 1 1  -30   35   18 o   12.063   3.2813   1.3690   0.6780   2.2548   2.1412   0.9585   0.9923   14.120   5.4076   10.005   3.7184 4.114919 6.562653 
1 1 1  -30   35   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -30   36    1 o   28.507   5.7646   12.375   2.6151   16.266   5.1087   8.2944   5.3576   34.161   7.6665   22.852   8.6110 11.30926 11.52927 
1 1 1  -30   36    2 o   14.828   4.8437  -1.0106   2.4702   1.4776   4.4974  -4.0427   5.4804   15.930   7.0653   13.726   6.6277 2.204553 9.687419 
1 1 1  -30   36    3 o   16.294   4.7620   2.4728   1.7470   0.8509   3.0351   4.6725   4.1165   13.660   5.9448   18.928   7.4409 -5.268126 9.524022 
1 1 1  -30   36    4 o   16.457   5.3104  -0.1783   2.5307  -4.7616   4.0980   7.2223   6.6171   11.471   5.5842   21.443   9.0343 -9.972031 10.62082 
1 1 1  -30   36    5 o   20.576   5.7005   5.7242   2.6313   8.3743   4.6664   2.2979   6.0334   23.497   8.1350   17.655   7.9878 5.841459 11.40104 
1 1 1  -30   36    6 o   20.894   5.5515   6.1677   2.2130   8.7429   5.0166   4.1349   3.9598   23.602   8.4086   18.186   7.2506 5.415972 11.10295 
1 1 1  -30   36    7 o   23.192   5.5300   7.9038   2.1010   7.6278   3.3024   8.3866   5.7754   23.852   6.6668   22.532   8.8247 1.319601 11.05993 
1 1 1  -30   36    8 o   18.033   5.6290   3.4983   2.8172   3.7417   5.4190   3.2348   5.8675   18.129   7.9161   17.937   8.0048 0.1920567 11.25798 
1 1 1  -30   36    9 o   31.596   5.3574   14.409   2.3668   13.394   5.0780   15.295   4.4329   29.382   8.2848   33.809   6.7948 -4.427456 10.71478 
1 1 1  -30   36   10 o   21.989   5.6459   7.6530   2.2878   7.1547   4.9613   8.0794   4.2455   21.086   8.1953   22.892   7.7680 -1.806559 11.29176 
1 1 1  -30   36   11 o   11.129   4.8672   0.2580   2.0552   0.2580   2.0552  ?   ?    11.129   4.8672  ?   ?       ?      ? 
1 1 1  -30   36   12 o   12.226   5.0669   1.0476   2.0275   1.0476   2.0275  ?   ?    12.226   5.0669  ?   ?       ?      ? 
1 1 1  -30   36   13 o   19.997   6.4090   5.3791   2.8969   5.3791   2.8969  ?   ?    19.997   6.4090  ?   ?       ?      ? 
1 1 1  -30   36   14 o   11.114   4.6766   0.7127   1.7695   0.7127   1.7695  ?   ?    11.114   4.6766  ?   ?       ?      ? 
1 1 1  -30   36   15 o   16.879   5.5363   3.6403   2.1565   3.6403   2.1565  ?   ?    16.879   5.5363  ?   ?       ?      ? 
1 1 1  -30   36   16 o   19.155   6.0266   4.9398   2.5713   4.9398   2.5713  ?   ?    19.155   6.0266  ?   ?       ?      ? 
1 1 1  -30   36   17 o   13.637   5.2705   2.0429   2.0459   2.0429   2.0459  ?   ?    13.637   5.2705  ?   ?       ?      ? 
1 1 1  -30   36   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -30   37    1 o   13.033   4.4571  -2.2314   2.0296  -3.7571   3.1212   0.6052   5.8030   10.070   4.8936   15.996   7.4508 -5.926388 8.914130 
1 1 1  -30   37    2 o   21.929   5.4221   6.5079   2.6779   12.288   4.7124  -1.0998   6.2024   28.417   7.9708   15.440   7.3529 12.97677 10.84429 
1 1 1  -30   37    3 o   28.490   5.8334   13.020   2.5521   13.833   4.3469   11.864   6.1809   31.690   7.0432   25.289   9.3010 6.401297 11.66682 
1 1 1  -30   37    4 f   21.462   5.4365   6.9618   2.1558   8.9211   4.3100   5.0012   4.3131   24.078   7.8267   18.846   7.5473 5.231989 10.87292 
1 1 1  -30   37    5 o   15.208   4.9212  -0.1222   2.0169  -3.7325   3.0659   6.8198   5.8952   9.9753   4.8484   20.440   8.5655 -10.46458 9.842498 
1 1 1  -30   37    6 o   27.786   5.9810   12.510   2.6198   9.4525   4.9859   15.895   5.5204   23.867   8.3948   31.704   8.5214 -7.836784 11.96193 
1 1 1  -30   37    7 f   28.689   5.5973   12.571   2.3874   11.035   5.0964   13.925   4.4913   25.885   8.5109   31.494   7.2721 -5.608902 11.19457 
1 1 1  -30   37    8 o   14.968   4.7731   0.9327   2.0482   2.4422   4.9521  -0.1321   3.4929   16.729   7.4175   13.206   6.0094 3.522800 9.546292 
1 1 1  -30   37    9 o   15.819   5.1756   0.2470   2.7056  -2.0675   5.0074   2.9676   5.8859   13.935   6.6222   17.703   7.9557 -3.767723 10.35111 
1 1 1  -30   37   10 o   13.931   5.2359   2.0828   1.9784   2.0828   1.9784  ?   ?    13.931   5.2359  ?   ?       ?      ? 
1 1 1  -30   37   11 f   23.296   5.3172   6.7092   2.4238   6.7092   2.4238  ?   ?    23.296   5.3172  ?   ?       ?      ? 
1 1 1  -30   37   12 o   13.658   5.5010   1.8309   2.3101   1.8309   2.3101  ?   ?    13.658   5.5010  ?   ?       ?      ? 
1 1 1  -30   37   13 o   13.058   4.9586   1.8125   1.7879   1.8125   1.7879  ?   ?    13.058   4.9586  ?   ?       ?      ? 
1 1 1  -30   37   14 o   17.009   5.5324   3.7079   2.1535   3.7079   2.1535  ?   ?    17.009   5.5324  ?   ?       ?      ? 
1 1 1  -30   37   15 o   26.223   5.3690   8.6354   2.7187   8.6354   2.7187  ?   ?    26.223   5.3690  ?   ?       ?      ? 
1 1 1  -30   37   16 o   29.428   5.2463   10.838   2.9768   10.838   2.9768  ?   ?    29.428   5.2463  ?   ?       ?      ? 
1 1 1  -30   38    1 o   29.794   5.1745   12.446   2.1805   15.425   4.6602   9.8273   4.0980   33.539   7.1583   26.049   7.4741 7.489319 10.34906 
1 1 1  -30   38    2 o   27.003   6.1453   12.240   2.8155   13.830   4.9367   10.128   6.5526   30.528   7.9920   23.477   9.3373 7.051653 12.29057 
1 1 1  -30   38    3 o   21.968   5.6022   7.2559   2.1694   5.9781   3.7171   9.0470   5.2101   20.488   7.2442   23.447   8.5476 -2.958853 11.20444 
1 1 1  -30   38    4 o   21.790   5.7189   7.3355   2.4489   8.5248   4.2486   5.7170   5.7815   23.808   7.7708   19.772   8.3929 4.036602 11.43790 
1 1 1  -30   38    5 o   15.253   4.9139   0.5382   2.3577   1.9722   4.7339  -0.8847   4.6971   16.270   7.2283   14.235   6.6585 2.035413 9.827766 
1 1 1  -30   38    6 o   19.304   5.8068   5.2216   2.6885   3.9291   4.6049   7.0349   6.4604   17.881   7.5353   20.726   8.8372 -2.844933 11.61366 
1 1 1  -30   38    7 o   19.784   5.8203   5.3062   2.3231   2.1473   3.4744   11.680   7.0103   15.323   6.5054   24.244   9.6531 -8.921597 11.64060 
1 1 1  -30   38    8 o   14.186   4.7364  -0.8232   2.2948  -1.9814   3.7816   0.9646   5.8368   12.221   5.7827   16.150   7.5031 -3.928798 9.472873 
1 1 1  -30   38    9 o   12.519   4.2854  -3.7494   2.2713  -0.8878   5.0534  -6.0856   4.1257   14.337   6.7498   10.700   5.2820 3.637283 8.570810 
1 1 1  -30   38   10 o   12.915   5.6329   0.8847   2.7371   0.8847   2.7371  ?   ?    12.915   5.6329  ?   ?       ?      ? 
1 1 1  -30   38   11 o   7.8555   3.6203  -0.7250   1.3240  -0.7250   1.3240  ?   ?    7.8555   3.6203  ?   ?       ?      ? 
1 1 1  -30   38   12 o   10.011   4.5204  -0.3226   1.9231  -0.3226   1.9231  ?   ?    10.011   4.5204  ?   ?       ?      ? 
1 1 1  -30   38   13 o   26.472   5.3859   8.8043   2.7525   8.8043   2.7525  ?   ?    26.472   5.3859  ?   ?       ?      ? 
1 1 1  -30   38   14 o   13.423   5.2282   1.9538   2.0214   1.9538   2.0214  ?   ?    13.423   5.2282  ?   ?       ?      ? 
1 1 1  -30   38   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -30   39    1 o   17.740   4.7014   3.8870   1.8103   6.3345   3.1979   0.6943   4.1718   21.057   6.7323   14.423   6.5643 6.633608 9.402864 
1 1 1  -30   39    2 o   16.381   5.1107   2.7136   2.3046   2.8324   5.0627   2.6143   4.2301   16.691   7.4426   16.070   7.0059 0.6208000 10.22134 
1 1 1  -30   39    3 o   17.388   5.4468   3.4699   2.6992   4.5466   4.9275   2.1658   5.9689   18.073   7.7123   16.703   7.6936 1.369669 10.89366 
1 1 1  -30   39    4 o   22.892   6.0372   8.7439   2.5833   4.4728   4.3407   15.022   6.3805   17.941   7.4232   27.844   9.5229 -9.903288 12.07434 
1 1 1  -30   39    5 o   15.636   4.7995   1.8381   2.0077   3.2963   3.0136  -1.0721   6.0150   16.245   6.3721   15.027   7.1789 1.217982 9.598952 
1 1 1  -30   39    6 o   14.100   4.5905   0.0436   2.1425  -1.1182   4.4790   1.1090   4.1073   13.529   6.3650   14.670   6.6163 -1.141082 9.180915 
1 1 1  -30   39    7 o   13.469   4.5800  -2.5590   2.5498  -3.2932   5.0166  -1.8002   5.1855   13.020   6.2963   13.917   6.6529 -0.8979435 9.159951 
1 1 1  -30   39    8 o   15.477   5.0698   0.7675   2.6383  -1.0383   5.0534   2.7402   5.5204   14.168   6.6947   16.787   7.6154 -2.619476 10.13968 
1 1 1  -30   39    9 o   14.367   4.8220  -1.1310   2.6515  -2.2088   5.1917  -0.0061   5.4190   13.706   6.5767   15.029   7.0535 -1.323349 9.643968 
1 1 1  -30   39   10 o   22.893   5.6169   6.7676   2.5559   6.7676   2.5559  ?   ?    22.893   5.6169  ?   ?       ?      ? 
1 1 1  -30   39   11 f   10.407   4.7337  -0.4239   2.1627  -0.4239   2.1627  ?   ?    10.407   4.7337  ?   ?       ?      ? 
1 1 1  -30   39   12 o   16.772   4.9711   3.5328   1.7848   3.5328   1.7848  ?   ?    16.772   4.9711  ?   ?       ?      ? 
1 1 1  -30   39   13 o   14.446   5.7489   2.4545   2.4852   2.4545   2.4852  ?   ?    14.446   5.7489  ?   ?       ?      ? 
1 1 1  -30   40    1 o   13.365   4.4900  -2.7509   2.4423   0.6513   4.1472  -7.6247   5.9412   14.294   6.5161   12.435   6.1790 1.859079 8.980001 
1 1 1  -30   40    2 o   14.493   4.7557  -0.6020   2.3355   3.8216   5.1241  -4.3069   4.2916   17.379   7.6423   11.608   5.6623 5.771056 9.511379 
1 1 1  -30   40    3 o   14.874   4.5261   1.6658   1.8069   3.3884   3.3300  -0.3779   3.9506   16.400   6.6050   13.347   6.1902 3.052351 9.052289 
1 1 1  -30   40    4 o   19.154   5.8224   5.2070   2.7322   0.8325   4.5435   11.806   6.8536   14.804   6.7741   23.504   9.4717 -8.700412 11.64483 
1 1 1  -30   40    5 o   19.535   5.7317   6.2217   2.5127   5.0964   4.2056   7.8920   6.2423   18.504   7.4351   20.567   8.7252 -2.062382 11.46339 
1 1 1  -30   40    6 o   29.675   6.2364   15.734   3.1119   8.2452   5.7323   24.628   6.8075   21.104   8.6011   38.246   9.0329 -17.14215 12.47285 
1 1 1  -30   40    7 o   19.864   5.0314   5.9458   1.7878   5.8307   3.2594   6.0856   3.9598   19.963   6.8063   19.766   7.4118 0.1975822 10.06283 
1 1 1  -30   40    8 o   13.734   4.2991   1.1363   1.6323   1.5452   3.6096   0.7987   2.9798   14.438   6.3758   13.030   5.7687 1.407031 8.598194 
1 1 1  -30   40    9 o   11.488   5.5767  -3.5267   4.0335  -3.5267   4.0335  ?   ?    11.488   5.5767  ?   ?       ?      ? 
1 1 1  -30   40   10 o   7.1034   3.4123  -1.6435   1.4070  -1.6435   1.4070  ?   ?    7.1034   3.4123  ?   ?       ?      ? 
1 1 1  -30   41    1 o   15.776   4.7580   1.7561   2.1813   4.9828   3.4529  -3.7786   5.9228   18.148   6.8911   13.403   6.5624 4.744923 9.515934 
1 1 1  -30   41    2 o   12.369   4.3193  -5.2581   2.6743  -4.4974   4.6909  -6.2669   6.2208   11.871   5.8197   12.867   6.3840 -0.9961424 8.638561 
1 1 1  -30   41    3 o   23.546   5.8264   9.9576   2.4053   11.959   5.0688   8.1500   4.5773   25.636   8.4878   21.456   7.9840 4.179825 11.65275 
1 1 1  -30   41    4 o   16.119   5.0433   3.0112   2.2727   2.2088   4.4728   3.8400   4.6203   15.416   6.9313   16.822   7.3278 -1.405146 10.08658 
1 1 1  -30   41    5 o   15.137   4.8322   1.7626   1.9441  -0.5745   3.0443   5.8921   5.3791   11.751   5.4437   18.524   7.9853 -6.772601 9.664303 
1 1 1  -30   41    6 o   12.517   4.2522  -1.7670   1.9136  -3.9875   3.0996   1.8155   5.0012   9.6725   4.7386   15.362   7.0620 -5.689820 8.504459 
1 1 1  -29    0    1 o   67.436   2.1114   45.699   2.8416   45.699   2.8416   45.699   2.8416   67.436   2.1114   67.436   2.1114 0.000000 0.000000 
1 1 1  -29    0    2 o   41.038   2.8460   17.142   2.3132   17.142   2.3132   17.142   2.3132   41.038   2.8460   41.038   2.8460 0.000000 0.000000 
1 1 1  -29    0    3 o   48.660   2.4629   23.922   2.3839   23.922   2.3839   23.922   2.3839   48.660   2.4629   48.660   2.4629 0.000000 0.000000 
1 1 1  -29    0    4 o   31.853   3.3397   10.525   2.0859   10.525   2.0859   10.525   2.0859   31.853   3.3397   31.853   3.3397 0.000000 0.000000 
1 1 1  -29    0    5 o  121.037   2.2085  146.958   5.3422  146.958   5.3422  146.958   5.3422  121.037   2.2085  121.037   2.2085 0.000000 0.000000 
1 1 1  -29    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29    0    7 o   45.339   2.7135   20.844   2.4422   20.844   2.4422   20.844   2.4422   45.339   2.7135   45.339   2.7135 0.000000 0.000000 
1 1 1  -29    0    8 o   19.805   4.8006   4.5803   1.6466   4.5803   1.6466   4.5803   1.6466   19.805   4.8006   19.805   4.8006 0.000000 0.000000 
1 1 1  -29    0    9 o   98.673   2.0349   97.680   4.0120   97.680   4.0120   97.680   4.0120   98.673   2.0349   98.673   2.0349 0.000000 0.000000 
1 1 1  -29    0   10 f  141.760   2.5840  201.830   7.3206  201.830   7.3206  201.830   7.3206  141.760   2.5840  141.760   2.5840 0.000000 0.000000 
1 1 1  -29    0   11 o   24.445   4.9828   6.7215   2.1565   6.7215   2.1565   6.7215   2.1565   24.445   4.9828   24.445   4.9828 0.000000 0.000000 
1 1 1  -29    0   12 o   85.253   2.1760   73.015   3.7048   73.015   3.7048   73.015   3.7048   85.253   2.1760   85.253   2.1760 0.000000 0.000000 
1 1 1  -29    0   13 o   61.339   1.9173   37.813   2.3470   37.813   2.3470   37.813   2.3470   61.339   1.9173   61.339   1.9173 0.000000 0.000000 
1 1 1  -29    0   14 o   35.698   2.9075   13.056   2.0490   13.056   2.0490   13.056   2.0490   35.698   2.9075   35.698   2.9075 0.000000 0.000000 
1 1 1  -29    0   15 o   91.785   1.8744   84.535   3.4376   84.535   3.4376   84.535   3.4376   91.785   1.8744   91.785   1.8744 0.000000 0.000000 
1 1 1  -29    0   16 o   7.0191   4.6991  -0.4639   1.7664  -0.4639   1.7664  -0.4639   1.7664   7.0191   4.6991   7.0191   4.6991 0.000000 0.000000 
1 1 1  -29    0   17 o   76.406   2.1144   58.703   3.2256   58.703   3.2256   58.703   3.2256   76.406   2.1144   76.406   2.1144 0.000000 0.000000 
1 1 1  -29    0   18 o   34.809   2.7109   12.405   1.8647   12.405   1.8647   12.405   1.8647   34.809   2.7109   34.809   2.7109 0.000000 0.000000 
1 1 1  -29    0   19 o   17.103   6.3336   4.0120   2.0029   4.0120   2.0029   4.0120   2.0029   17.103   6.3336   17.103   6.3336 0.000000 0.000000 
1 1 1  -29    0   20 o   6.2343   4.3253  -1.1336   1.7449  -1.1336   1.7449  -1.1336   1.7449   6.2343   4.3253   6.2343   4.3253 0.000000 0.000000 
1 1 1  -29    0   21 o   71.902   2.3877   52.199   3.4253   52.199   3.4253   52.199   3.4253   71.902   2.3877   71.902   2.3877 0.000000 0.000000 
1 1 1  -29    0   22 o   34.503   3.5581   12.460   2.4084   12.460   2.4084   12.460   2.4084   34.503   3.5581   34.503   3.5581 0.000000 0.000000 
1 1 1  -29    0   23 o   34.986   3.4047   12.776   2.3409   12.776   2.3409   12.776   2.3409   34.986   3.4047   34.986   3.4047 0.000000 0.000000 
1 1 1  -29    0   24 o   7.0404   4.7171  -0.4239   1.7879  -0.4239   1.7879  -0.4239   1.7879   7.0404   4.7171   7.0404   4.7171 0.000000 0.000000 
1 1 1  -29    0   25 f   43.930   2.6172   19.716   2.2825   19.716   2.2825   19.716   2.2825   43.930   2.6172   43.930   2.6172 0.000000 0.000000 
1 1 1  -29    0   26 o   42.510   2.4561   18.444   2.0736   18.444   2.0736   18.444   2.0736   42.510   2.4561   42.510   2.4561 0.000000 0.000000 
1 1 1  -29    0   27 o   42.327   3.1333   18.561   2.6235   18.561   2.6235   18.561   2.6235   42.327   3.1333   42.327   3.1333 0.000000 0.000000 
1 1 1  -29    0   28 o   9.2970   5.5835   1.1090   1.8248   1.1090   1.8248   1.1090   1.8248   9.2970   5.5835   9.2970   5.5835 0.000000 0.000000 
1 1 1  -29    0   29 o   36.277   2.9467   13.683   2.1105   13.683   2.1105   13.683   2.1105   36.277   2.9467   36.277   2.9467 0.000000 0.000000 
1 1 1  -29    0   30 f   69.102   2.7928   48.992   3.8461   48.992   3.8461   48.992   3.8461   69.102   2.7928   69.102   2.7928 0.000000 0.000000 
1 1 1  -29    0   31 o   59.739   2.2231   36.366   2.6481   36.366   2.6481   36.366   2.6481   59.739   2.2231   59.739   2.2231 0.000000 0.000000 
1 1 1  -29    0   32 o   52.784   2.6920   28.788   2.8262   28.788   2.8262   28.788   2.8262   52.784   2.6920   52.784   2.6920 0.000000 0.000000 
1 1 1  -29    0   33 o   7.1852   4.8319  -0.3379   1.9077  -0.3379   1.9077  -0.3379   1.9077   7.1852   4.8319   7.1852   4.8319 0.000000 0.000000 
1 1 1  -29    0   34 o   8.8267   5.4124   1.0138   1.7940   1.0138   1.7940   1.0138   1.7940   8.8267   5.4124   8.8267   5.4124 0.000000 0.000000 
1 1 1  -29    0   35 o   11.735   6.4396   2.4545   2.1381   2.4545   2.1381   2.4545   2.1381   11.735   6.4396   11.735   6.4396 0.000000 0.000000 
1 1 1  -29    1    1 o   95.976   1.4825   92.462   2.0120   90.311   3.9844   94.657   4.0643   94.848   2.1004   97.105   2.0927 -2.257172 2.964988 
1 1 1  -29    1    2 o   41.846   1.8479   17.674   1.0860   16.641   2.2764   18.616   2.0767   40.654   2.7996   43.037   2.4126 -2.382881 3.695774 
1 1 1  -29    1    3 o  134.620   1.7826  182.040   3.3874  187.585   7.0810  176.953   6.4942  136.563   2.5926  132.678   2.4474 3.884552 3.565236 
1 1 1  -29    1    4 o  161.823   1.8874  263.468   4.3187  256.331   8.5463  270.760   8.7306  159.605   2.6773  164.042   2.6611 -4.436859 3.774859 
1 1 1  -29    1    5 o  105.120   1.5427  110.966   2.2932  108.905   4.5681  113.043   4.6049  104.138   2.1933  106.102   2.1700 -1.964676 3.085379 
1 1 1  -29    1    6 o   51.426   1.6597   26.557   1.2055   28.659   2.4822   24.573   2.3439   53.405   2.3239   49.447   2.3701 3.957973 3.319339 
1 1 1  -29    1    7 o   64.148   1.4230   41.292   1.2907   42.246   2.6204   40.366   2.5436   64.877   2.0195   63.419   2.0054 1.458401 2.846078 
1 1 1  -29    1    8 o   60.174   1.6029   36.399   1.3582   36.068   2.8600   36.698   2.5866   59.898   2.3874   60.450   2.1395 -0.5520401 3.205769 
1 1 1  -29    1    9 o   68.732   1.5320   47.471   1.4853   42.526   2.9030   52.651   3.0413   65.056   2.2312   72.408   2.1001 -7.351425 3.064084 
1 1 1  -29    1   10 o   85.156   1.5137   72.831   1.8205   73.467   3.7632   72.235   3.5267   85.505   2.2006   84.807   2.0792 0.6978760 3.027488 
1 1 1  -29    1   11 o   80.626   1.5162   65.323   1.7288   64.988   3.4529   65.658   3.4621   80.419   2.1468   80.833   2.1415 -0.4142609 3.032352 
1 1 1  -29    1   12 o   41.616   1.5516   17.409   0.9130   16.939   1.8033   17.891   1.8493   41.046   2.1966   42.185   2.1920 -1.138527 3.103196 
1 1 1  -29    1   13 o   96.800   1.7050   94.289   2.3321  100.442   4.7677   88.397   4.5650   99.896   2.3863   93.703   2.4359 6.193871 3.410014 
1 1 1  -29    1   14 o   64.684   1.3753   42.022   1.2578   41.948   2.4822   42.099   2.5498   64.629   1.9203   64.738   1.9693 -0.1087494 2.750576 
1 1 1  -29    1   15 o   55.454   1.4991   30.952   1.1739   29.891   2.3900   31.976   2.3071   54.508   2.1924   56.400   2.0453 -1.891788 2.998275 
1 1 1  -29    1   16 o   77.072   1.4055   59.872   1.5266   64.512   3.0167   55.118   3.0904   80.124   1.8825   74.020   2.0876 6.104469 2.811019 
1 1 1  -29    1   17 o   10.740   3.0266   0.6263   0.6861   0.8172   1.2134   0.3779   1.5790   10.661   4.0744   10.818   4.4768 -0.1571188 6.053241 
1 1 1  -29    1   18 o   60.202   1.5079   36.414   1.2781   41.988   2.7003   31.405   2.4269   64.574   2.0908   55.831   2.1734 8.743237 3.015859 
1 1 1  -29    1   19 o   57.886   1.6620   34.003   1.3494   31.218   2.8140   36.569   2.5928   55.552   2.5327   60.221   2.1527 -4.668999 3.323984 
1 1 1  -29    1   20 o   41.497   1.9816   17.493   1.1587   17.366   2.4299   17.609   2.2149   41.321   2.9403   41.673   2.6575 -0.3518028 3.963272 
1 1 1  -29    1   21 o   34.742   2.4467   12.395   1.2008   11.532   2.3593   13.289   2.4453   33.494   3.5219   35.990   3.3972 -2.495396 4.893388 
1 1 1  -29    1   22 o   25.473   3.0858   6.9541   1.0713   5.5480   2.1320   8.3743   2.1535   22.507   4.8737   28.438   3.7863 -5.930162 6.171626 
1 1 1  -29    1   23 o   15.544   3.6011   2.0500   1.0216   4.6295   2.2825  -0.0399   1.8493   20.313   5.4882   10.774   4.6638 9.539186 7.202207 
1 1 1  -29    1   24 o   12.975   3.4905   0.3451   0.9872   3.4560   2.3808  -1.8586   1.6865   17.797   5.8171   8.1530   3.8596 9.644323 6.981029 
1 1 1  -29    1   25 o   15.118   3.3516   2.3491   0.7287   2.9737   2.0920   2.0152   1.1182   16.568   5.4529   13.667   3.8987 2.900765 6.703241 
1 1 1  -29    1   26 o   30.566   2.2013   9.6681   0.9474   11.038   1.9599   8.3866   1.8340   32.700   2.9969   28.433   3.2251 4.266474 4.402542 
1 1 1  -29    1   27 o   45.006   1.9686   20.857   1.2258   20.539   2.1811   21.264   2.7986   44.779   2.4354   45.234   3.0935 -0.4551277 3.937103 
1 1 1  -29    1   28 o   63.046   1.5812   40.819   1.3977   37.933   2.9338   43.444   2.6696   60.795   2.4128   65.298   2.0441 -4.503441 3.162323 
1 1 1  -29    1   29 o   60.943   1.8717   37.360   1.5684   30.732   2.6573   46.906   3.8277   54.677   2.4300   67.209   2.8476 -12.53223 3.743468 
1 1 1  -29    1   30 o   49.030   2.0874   25.247   1.4408   22.585   2.8815   27.909   2.8815   46.316   3.1107   51.745   2.7844 -5.429058 4.174858 
1 1 1  -29    1   31 o   55.089   1.5488   31.315   1.1852   30.379   2.6266   32.084   2.1596   54.161   2.4248   56.016   1.9277 -1.854630 3.097648 
1 1 1  -29    1   32 o   28.154   3.0656   9.2151   1.1239   7.7291   2.5313   10.402   2.0214   25.203   5.1994   31.105   3.2492 -5.902248 6.131148 
1 1 1  -29    1   33 o   12.995   3.4739   1.3260   0.9811   3.0228   1.8954  -0.4946   2.0337   15.814   5.1903   10.177   4.6188 5.636617 6.947874 
1 1 1  -29    1   34 o   35.227   2.3352   13.404   1.1438   12.684   2.0429   14.319   2.5989   34.431   2.9666   36.023   3.6072 -1.591953 4.670425 
1 1 1  -29    1   35 o   13.947   3.8446   2.2156   1.0667   2.3931   2.5989   2.0920   1.8094   14.439   5.8269   13.455   5.0172 0.9841757 7.689245 
1 1 1  -29    2    1 o   78.936   1.5362   62.587   1.7141   60.909   3.4437   64.251   3.4130   77.876   2.2110   79.996   2.1332 -2.120087 3.072351 
1 1 1  -29    2    2 o  106.904   1.4995  115.041   2.2507  109.993   4.7555  119.577   4.2731  104.641   2.2723  109.168   1.9571 -4.527481 2.998940 
1 1 1  -29    2    3 o   65.456   1.4695   43.366   1.3443   36.815   2.7402   49.674   2.6388   60.540   2.2632   70.372   1.8749 -9.832062 2.938922 
1 1 1  -29    2    4 o   51.851   1.6260   27.048   1.1896   29.270   2.3869   24.840   2.3716   53.986   2.2107   49.716   2.3851 4.270130 3.252079 
1 1 1  -29    2    5 o   73.051   1.4577   53.584   1.5052   54.958   2.9891   52.190   3.0321   74.000   2.0196   72.102   2.1026 1.898376 2.915454 
1 1 1  -29    2    6 o  103.081   1.6794  106.812   2.4476  104.620   4.9091  108.991   4.8814  102.020   2.4059  104.143   2.3436 -2.123329 3.358715 
1 1 1  -29    2    7 o   18.770   3.6474   3.7244   1.0039   4.1687   1.9569   3.2563   2.0613   19.812   4.9480   17.729   5.3602 2.083582 7.294864 
1 1 1  -29    2    8 o   68.967   1.5191   47.435   1.4718   40.526   2.7156   55.609   3.2133   63.524   2.1375   74.410   2.1592 -10.88532 3.038251 
1 1 1  -29    2    9 o   61.128   1.6007   37.589   1.3816   35.144   2.7617   40.037   2.7648   59.126   2.3354   63.129   2.1898 -4.002510 3.201490 
1 1 1  -29    2   10 o   32.652   2.2947   10.774   1.0577   10.816   2.1934   10.734   2.0429   32.703   3.3535   32.601   3.1332 0.1023216 4.589442 
1 1 1  -29    2   11 o   80.285   1.6648   64.733   1.8794   63.176   3.5144   66.524   4.0397   79.275   2.2166   81.295   2.4846 -2.019325 3.329616 
1 1 1  -29    2   12 o   87.618   1.4628   77.115   1.8111   76.146   3.5267   78.139   3.7233   87.061   2.0254   88.176   2.1113 -1.114861 2.925695 
1 1 1  -29    2   13 o   70.645   1.3888   50.021   1.3810   57.929   2.9123   42.888   2.6266   75.952   1.9172   65.338   2.0100 10.61314 2.777683 
1 1 1  -29    2   14 o   61.643   1.4572   38.173   1.2670   38.489   2.6511   37.884   2.4269   61.875   2.1423   61.411   1.9759 0.4640388 2.914443 
1 1 1  -29    2   15 o   70.895   1.5126   50.535   1.5117   50.181   2.8846   50.925   3.1764   70.652   2.0414   71.137   2.2326 -0.4848099 3.025216 
1 1 1  -29    2   16 o   13.914   3.3585   1.7763   0.8166   2.5866   1.6773   1.0076   1.5913   15.786   4.8478   12.041   4.6493 3.745144 6.716944 
1 1 1  -29    2   17 o   97.971   1.6421   96.750   2.2744   97.238   4.4913   96.249   4.6080   98.233   2.2860   97.708   2.3580 0.5247269 3.284236 
1 1 1  -29    2   18 o   26.303   2.4268   7.0046   0.8959   5.8091   1.6589   8.4081   1.9476   23.872   3.4745   28.733   3.3892 -4.861048 4.853687 
1 1 1  -29    2   19 o   77.074   1.5482   59.744   1.6804   63.308   3.6035   56.629   3.1488   79.195   2.2751   74.953   2.1005 4.242149 3.096461 
1 1 1  -29    2   20 o   13.701   3.2267   1.8438   0.7426   2.3409   1.5022   1.3578   1.4684   14.938   4.5879   12.463   4.5383 2.474806 6.453331 
1 1 1  -29    2   21 o   40.611   1.9553   16.668   1.1160   14.899   2.0552   18.770   2.4422   38.289   2.6838   42.933   2.8442 -4.644348 3.910551 
1 1 1  -29    2   22 o   16.975   3.2896   2.7584   0.7941   1.2472   1.2380   5.4620   2.2149   11.688   4.1758   22.263   5.0840 -10.57491 6.579129 
1 1 1  -29    2   23 o   11.627   3.3557   0.7094   0.8038   0.4946   1.2718   1.0783   2.1842   10.002   4.0598   13.253   5.3444 -3.250210 6.711480 
1 1 1  -29    2   24 f   22.975   2.7934   5.7534   0.8522   2.8600   1.5852   9.1177   1.8432   16.175   4.6509   29.775   3.0952 -13.60015 5.586715 
1 1 1  -29    2   25 o   52.302   1.6839   27.472   1.2297   22.631   2.1934   33.648   2.7986   47.155   2.3258   57.449   2.4357 -10.29383 3.367779 
1 1 1  -29    2   26 o   37.014   2.4069   14.487   1.2113   12.706   2.7341   15.904   2.1750   34.687   3.9411   39.341   2.7643 -4.654316 4.813887 
1 1 1  -29    2   27 o   43.964   1.9615   20.245   1.1816   22.610   2.1688   17.415   2.5958   47.038   2.3054   40.891   3.1741 6.146267 3.922972 
1 1 1  -29    2   28 f   38.703   2.2634   16.522   1.1073   11.944   2.6573   19.793   1.8985   33.379   3.9804   44.027   2.1561 -10.64739 4.526875 
1 1 1  -29    2   29 o   8.8382   2.8341  -2.0432   0.8808   0.6052   1.7080  -4.8630   1.8186   11.168   4.6407   6.5089   3.2544 4.658659 5.668136 
1 1 1  -29    2   30 o   33.420   2.6422   12.076   1.2387   13.544   2.4545   10.580   2.5006   35.661   3.4415   31.179   4.0101 4.482092 5.284358 
1 1 1  -29    2   31 o   60.121   1.8410   37.617   1.5243   37.531   2.6972   37.730   3.5051   60.354   2.2345   59.888   2.9264 0.4663849 3.681959 
1 1 1  -29    2   32 o   63.027   1.9091   41.828   1.6975   40.661   3.4929   42.931   3.3024   62.034   2.8153   64.019   2.5792 -1.984325 3.818144 
1 1 1  -29    2   33 o   14.510   3.9059   2.2866   1.0967   2.4084   1.8555   2.1105   2.6819   14.454   5.1174   14.566   5.9022 -0.1122742 7.811773 
1 1 1  -29    2   34 o   30.813   2.6579   10.617   1.1158   10.033   2.5590   11.068   1.9784   29.549   4.3301   32.078   3.0836 -2.529800 5.315894 
1 1 1  -29    2   35 o   52.592   1.9923   29.458   1.4697   32.434   3.2471   26.997   2.6849   54.818   2.9617   50.365   2.6655 4.452572 3.984519 
1 1 1  -29    3    1 o   83.756   1.4851   70.458   1.7579   67.612   3.5205   73.298   3.5113   82.058   2.1451   85.454   2.0545 -3.395409 2.970282 
1 1 1  -29    3    2 o   31.513   1.9659   9.9338   0.8599   7.2499   1.5698   13.185   1.9016   26.824   2.9261   36.201   2.6264 -9.376623 3.931899 
1 1 1  -29    3    3 o  130.403   1.7360  170.947   3.1952  170.779   6.1655  171.129   6.6324  130.361   2.3648  130.445   2.5422 -0.8377075E-01 3.472049 
1 1 1  -29    3    4 o   27.848   2.6347   8.2654   0.9415   6.1931   2.1166   9.9256   1.6957   24.293   4.5252   31.404   2.6999 -7.111294 5.269406 
1 1 1  -29    3    5 o   53.260   1.7161   28.509   1.2919   28.843   2.6419   28.189   2.5283   53.561   2.4663   52.959   2.3870 0.6020088 3.432245 
1 1 1  -29    3    6 o   55.420   1.5466   30.948   1.1876   31.755   2.1473   29.949   2.6573   56.259   1.9084   54.580   2.4343 1.679531 3.093195 
1 1 1  -29    3    7 o   56.400   1.6211   31.335   1.2686   38.434   2.9860   26.090   2.2057   61.830   2.4147   50.969   2.1637 10.86026 3.242297 
1 1 1  -29    3    8 o   43.919   1.7683   19.369   1.0946   20.103   2.3224   18.715   2.0705   44.695   2.5981   43.143   2.3996 1.551117 3.536689 
1 1 1  -29    3    9 o   70.660   1.5662   50.130   1.5631   46.317   3.0382   54.172   3.2195   67.891   2.2376   73.429   2.1922 -5.538803 3.132498 
1 1 1  -29    3   10 o   58.184   1.6600   34.004   1.3638   31.248   2.6358   36.959   2.8262   55.741   2.3643   60.626   2.3309 -4.884762 3.320073 
1 1 1  -29    3   11 o   42.499   1.8767   18.270   1.1195   15.455   2.2088   21.163   2.2702   39.145   2.8212   45.852   2.4756 -6.706516 3.753393 
1 1 1  -29    3   12 o   29.699   2.7494   8.5144   1.0382   10.816   3.0198   7.3083   1.5821   32.494   4.6466   26.903   2.9404 5.591639 5.498801 
1 1 1  -29    3   13 o   45.918   1.6003   21.045   1.0056   22.315   2.4023   20.131   1.7295   47.064   2.5522   44.772   1.9315 2.291889 3.200660 
1 1 1  -29    3   14 o   66.513   1.4457   44.389   1.3571   42.606   2.5928   46.347   2.8477   65.122   1.9907   67.904   2.0969 -2.782219 2.891333 
1 1 1  -29    3   15 o   63.050   1.5535   39.941   1.3785   34.167   2.6327   46.289   2.8938   58.262   2.2594   67.838   2.1329 -9.576382 3.107074 
1 1 1  -29    3   16 o  127.767   1.6742  164.518   3.0252  164.671   6.0488  164.364   6.0518  127.827   2.3660  127.706   2.3694 0.1207275 3.348453 
1 1 1  -29    3   17 o   44.950   1.6488   20.411   1.0398   21.006   1.9599   19.738   2.2149   45.678   2.1454   44.223   2.5043 1.455006 3.297596 
1 1 1  -29    3   18 o   61.914   1.4778   38.736   1.2862   41.156   2.4822   36.133   2.6696   63.958   1.9405   59.870   2.2295 4.087811 2.955675 
1 1 1  -29    3   19 o   21.374   3.0567   4.7590   0.9061   6.8352   2.0337   3.0904   1.6343   25.780   3.9443   16.969   4.6707 8.810968 6.113334 
1 1 1  -29    3   20 o   21.581   3.0723   5.0175   0.8840   4.3315   2.0828   5.5235   1.5360   19.913   5.1810   23.249   3.3034 -3.335648 6.144524 
1 1 1  -29    3   21 o   39.908   1.9783   16.543   1.0807   13.286   2.3101   19.406   2.0306   36.031   3.2058   43.785   2.3188 -7.753529 3.956502 
1 1 1  -29    3   22 o   35.770   2.4170   13.373   1.1903   11.253   2.5528   15.225   2.2303   32.926   3.8766   38.614   2.8879 -5.688480 4.834065 
1 1 1  -29    3   23 o   42.045   1.9041   17.983   1.1285   16.810   2.1258   19.311   2.4054   40.611   2.6173   43.479   2.7661 -2.867931 3.808112 
1 1 1  -29    3   24 o   14.232   3.3654   2.0326   0.8063   2.7802   1.7203   1.3732   1.5176   16.001   4.9088   12.462   4.6051 3.538429 6.730764 
1 1 1  -29    3   25 o   13.097   3.1805   1.7065   0.7152   2.0459   1.4715   1.3855   1.3916   13.966   4.5732   12.228   4.4215 1.738079 6.361085 
1 1 1  -29    3   26 o   24.975   3.1389   6.9583   1.0468   5.2163   2.2272   8.5033   1.9753   21.403   5.2384   28.546   3.4598 -7.143608 6.277822 
1 1 1  -29    3   27 o   12.655   3.4973   0.8547   0.9475  -0.5652   1.6681   2.7218   2.1934   9.4036   4.2301   15.906   5.5706 -6.502306 6.994659 
1 1 1  -29    3   28 o   31.043   2.0631   9.8694   0.8755   11.019   2.1228   9.0624   1.4899   32.408   3.2750   29.678   2.5101 2.729950 4.126294 
1 1 1  -29    3   29 o   52.206   2.0855   28.376   1.5328   24.567   2.9676   32.446   3.1703   48.504   3.0591   55.909   2.8352 -7.405785 4.170922 
1 1 1  -29    3   30 o   44.543   1.9144   20.568   1.2017   18.500   2.2610   22.914   2.5651   42.180   2.6802   46.907   2.7343 -4.726974 3.828802 
1 1 1  -29    3   31 o   26.975   3.6162   8.7045   1.3327   5.1579   2.5651   12.540   2.7740   20.235   5.9484   33.716   4.1138 -13.48126 7.232316 
1 1 1  -29    3   32 o   29.519   2.5998   9.4232   1.0703   11.901   2.4330   7.4772   1.9108   32.921   3.6953   26.118   3.6580 6.802719 5.199614 
1 1 1  -29    3   33 o   30.942   3.2100   11.388   1.2772   14.604   2.4361   7.8428   2.6849   36.793   3.3105   25.091   5.5007 11.70221 6.420095 
1 1 1  -29    3   34 f   38.046   2.2215   15.816   1.1584   13.649   2.5283   17.649   2.1381   35.179   3.5934   40.912   2.6130 -5.732986 4.443013 
1 1 1  -29    3   35 o   26.599   3.3298   8.7301   1.1853   6.2607   2.4177   11.105   2.3255   21.778   5.5367   31.420   3.7007 -9.641640 6.659593 
1 1 1  -29    4    1 o   46.008   1.9405   21.312   1.2605   19.519   2.4699   23.181   2.5743   44.025   2.8051   47.992   2.6821 -3.966614 3.880973 
1 1 1  -29    4    2 o   78.404   1.5198   61.731   1.6850   62.733   3.3669   60.727   3.3731   79.044   2.1298   77.764   2.1688 1.279869 3.039640 
1 1 1  -29    4    3 o   49.069   1.4667   24.031   1.0041   22.751   1.8063   25.633   2.2610   47.622   1.8965   50.516   2.2379 -2.894230 2.933423 
1 1 1  -29    4    4 f   8.8011   2.8802  -1.2376   0.8056  -0.9462   1.3394  -1.6773   2.0214   8.0266   3.6750   9.5757   4.4359 -1.549049 5.760478 
1 1 1  -29    4    5 o   73.038   1.6059   53.572   1.6582   52.006   3.2502   55.204   3.3853   71.950   2.2586   74.126   2.2835 -2.175430 3.211830 
1 1 1  -29    4    6 o   48.794   1.7786   24.000   1.2223   22.699   2.5221   25.224   2.3716   47.491   2.6553   50.096   2.3670 -2.604813 3.557211 
1 1 1  -29    4    7 o   38.876   2.1244   15.340   1.1502   11.867   2.2333   19.028   2.3716   34.280   3.2575   43.471   2.7278 -9.190903 4.248753 
1 1 1  -29    4    8 o   78.911   1.5615   62.558   1.7426   62.982   3.4959   62.137   3.4744   79.177   2.2077   78.644   2.2090 0.5330200 3.123014 
1 1 1  -29    4    9 o   59.902   1.4898   36.032   1.2562   35.884   2.3777   36.197   2.6634   59.786   1.9885   60.018   2.2188 -0.2318077 2.979509 
1 1 1  -29    4   10 o   24.765   3.1080   6.6930   0.9944   4.6817   2.2702   8.2606   1.7695   20.930   5.3915   28.600   3.0935 -7.669598 6.215971 
1 1 1  -29    4   11 o   44.429   2.3281   19.321   1.3454   22.865   3.6925   17.289   2.1166   47.426   3.8930   41.433   2.5543 5.992985 4.656135 
1 1 1  -29    4   12 o   75.556   1.7520   56.579   1.6345   60.580   4.7524   54.482   2.4914   77.420   3.0692   73.692   1.6904 3.727470 3.503943 
1 1 1  -29    4   13 o   66.638   1.4995   44.748   1.3953   43.364   3.0382   45.923   2.5805   65.651   2.3139   67.626   1.9079 -1.975220 2.999045 
1 1 1  -29    4   14 o   61.791   1.4817   38.370   1.2943   37.752   2.5344   39.014   2.6450   61.287   2.0676   62.295   2.1229 -1.007919 2.963448 
1 1 1  -29    4   15 o   35.735   1.6878   12.824   0.8505   11.618   1.6097   14.174   1.8033   33.962   2.3699   37.508   2.4039 -3.546108 3.375664 
1 1 1  -29    4   16 o   18.885   3.4891   3.8123   0.9366   3.6925   1.7295   3.9537   2.0429   18.576   4.6593   19.195   5.1949 -0.6190910 6.978260 
1 1 1  -29    4   17 o   54.834   1.5748   30.242   1.1969   30.705   2.7187   29.878   2.1381   55.162   2.4643   54.505   1.9614 0.6576309 3.149565 
1 1 1  -29    4   18 o   15.973   3.2120   2.5339   0.8678   4.3622   1.6650   0.5437   1.8125   20.225   4.2509   11.720   4.8164 8.504998 6.424036 
1 1 1  -29    4   19 o   43.747   1.8015   19.308   1.1105   20.644   2.3747   18.134   2.0859   45.148   2.6299   42.347   2.4628 2.800449 3.603040 
1 1 1  -29    4   20 o   35.320   2.1151   12.707   1.0559   12.435   2.1350   12.973   2.0890   34.933   3.0559   35.708   2.9251 -0.7750740 4.230195 
1 1 1  -29    4   21 o   8.9970   2.8376  -0.3287   0.6610  -0.3717   1.8186  -0.3041   1.0383   10.295   4.5387   7.6989   3.4072 2.596148 5.675290 
1 1 1  -29    4   22 o   48.590   1.9102   24.082   1.3102   22.530   2.6296   25.624   2.6112   46.995   2.7978   50.185   2.6016 -3.189655 3.820433 
1 1 1  -29    4   23 o   16.490   3.8086   2.6509   1.1174   4.5035   2.2333   0.7956   2.2364   20.050   5.4341   12.931   5.3379 7.118810 7.617272 
1 1 1  -29    4   24 o   25.923   2.9181   7.2537   0.9964   6.5034   2.2856   7.8336   1.7664   24.283   4.8779   27.564   3.2042 -3.280973 5.836173 
1 1 1  -29    4   25 o   23.293   2.7688   6.0173   0.8448   4.0980   1.7971   7.7199   1.5944   19.185   4.7117   27.401   2.9093 -8.216200 5.537549 
1 1 1  -29    4   26 o   28.924   2.2626   8.7277   0.9162   7.9042   1.9108   9.4863   1.7603   27.512   3.4726   30.335   2.9014 -2.822552 4.525126 
1 1 1  -29    4   27 o   39.411   2.2294   16.230   1.2362   17.667   2.4361   14.749   2.5098   41.286   2.9503   37.535   3.3433 3.751003 4.458880 
1 1 1  -29    4   28 o   22.277   2.8270   5.4071   0.8654   5.5235   1.6435   5.2777   1.8278   22.826   3.6001   21.728   4.3597 1.097696 5.654010 
1 1 1  -29    4   29 o   51.842   2.0534   27.961   1.5006   24.862   2.9338   31.205   3.0720   48.830   3.0041   54.853   2.8002 -6.023602 4.106763 
1 1 1  -29    4   30 o   27.646   2.8282   8.5664   1.0266   9.8027   1.8739   7.0687   2.2702   30.513   3.0707   24.779   4.7504 5.733963 5.656415 
1 1 1  -29    4   31 o   31.165   2.9538   10.807   1.2815   8.6262   2.5221   13.059   2.6051   27.661   4.5590   34.668   3.7571 -7.007484 5.907630 
1 1 1  -29    4   32 o   55.038   1.7515   31.629   1.3620   29.663   2.6788   33.663   2.7709   53.262   2.5147   56.813   2.4386 -3.551311 3.502971 
1 1 1  -29    4   33 o   14.986   4.1844   2.3993   1.3262   1.5790   2.6235   3.2379   2.6819   13.733   5.7320   16.239   6.0976 -2.505298 8.368804 
1 1 1  -29    4   34 o   26.362   2.8246   7.8377   1.0522   8.1869   2.1074   7.4895   2.1012   27.018   3.8999   25.705   4.0872 1.312841 5.649284 
1 1 1  -29    5    1 o   90.833   1.5014   82.799   1.9098   82.262   3.5267   83.432   4.1656   90.542   1.9475   91.124   2.2857 -0.5825348 3.002867 
1 1 1  -29    5    2 o   49.451   1.5710   24.534   1.0969   22.493   2.1197   26.723   2.2733   47.320   2.2397   51.581   2.2036 -4.261707 3.142013 
1 1 1  -29    5    3 f  128.773   1.6673  166.015   3.0223  178.671   6.5157  155.065   5.6371  133.309   2.4438  124.237   2.2687 9.071884 3.334566 
1 1 1  -29    5    4 o   36.522   2.1391   13.508   1.0978   12.137   2.2395   14.825   2.1535   34.676   3.2292   38.367   2.8064 -3.691719 4.278252 
1 1 1  -29    5    5 f   96.208   1.4142   92.925   1.9221   91.816   3.9322   93.985   3.7601   95.637   2.0558   96.779   1.9426 -1.142830 2.828434 
1 1 1  -29    5    6 o   70.161   1.4560   49.831   1.4277   56.771   2.7924   42.572   2.9215   75.227   1.8560   65.096   2.2440 10.13081 2.912088 
1 1 1  -29    5    7 o   36.661   2.1303   13.689   1.0866   15.209   2.0613   11.993   2.2979   38.871   2.6515   34.451   3.3350 4.419823 4.260572 
1 1 1  -29    5    8 o   31.996   1.9570   10.334   0.8830   9.6768   1.7940   10.970   1.7388   30.982   2.8953   33.010   2.6337 -2.028448 3.913949 
1 1 1  -29    5    9 o   85.974   1.6229   74.036   1.9664   68.042   3.6956   80.852   4.2025   82.279   2.2458   89.670   2.3433 -7.391388 3.245720 
1 1 1  -29    5   10 o   67.438   1.5270   45.605   1.4501   47.515   3.0996   43.926   2.7249   68.746   2.2544   66.129   2.0603 2.617531 3.054022 
1 1 1  -29    5   11 o   13.781   3.5909   1.4043   0.9006   2.6604   2.2487   0.5652   1.5022   16.588   5.6534   10.973   4.4293 5.614857 7.181854 
1 1 1  -29    5   12 o   83.935   1.8271   70.849   1.8458   71.415   5.4682   70.561   2.7863   84.001   3.2548   83.869   1.6611 0.1327667 3.654181 
1 1 1  -29    5   13 o   32.804   1.6971   10.879   0.7665   10.476   1.7449   11.194   1.3670   32.231   2.7069   33.378   2.0478 -1.147045 3.394228 
1 1 1  -29    5   14 o   45.571   1.8120   20.936   1.1672   20.653   2.3654   21.212   2.3040   45.259   2.6132   45.882   2.5108 -0.6229515 3.623928 
1 1 1  -29    5   15 o   38.815   1.8014   14.906   0.9703   19.605   2.2518   11.348   1.7050   44.087   2.5538   33.543   2.5414 10.54436 3.602866 
1 1 1  -29    5   16 o   63.338   1.5282   40.358   1.3665   39.681   2.6296   41.091   2.8447   62.798   2.0937   63.878   2.2267 -1.080093 3.056426 
1 1 1  -29    5   17 o   19.243   2.7082   3.9058   0.7984   0.6175   1.4991   7.6523   1.7080   11.023   4.4349   27.463   3.1097 -16.44024 5.416477 
1 1 1  -29    5   18 o   13.875   3.3619   1.8413   0.7817   1.6927   1.3763   2.0367   1.8094   13.158   4.4227   14.592   5.0644 -1.434641 6.723734 
1 1 1  -29    5   19 o   66.284   1.4286   43.665   1.2997   48.645   3.1212   40.111   2.2272   69.418   2.2481   63.150   1.7634 6.268547 2.857191 
1 1 1  -29    5   20 o   33.977   1.9792   11.689   0.9463   13.557   2.0183   10.039   1.7818   36.530   2.7625   31.423   2.8351 5.107388 3.958457 
1 1 1  -29    5   21 o   44.612   1.9588   20.196   1.2324   18.613   2.3316   21.971   2.6143   42.776   2.7254   46.448   2.8142 -3.672321 3.917581 
1 1 1  -29    5   22 f   45.150   1.7770   20.725   1.1338   20.668   2.3163   20.779   2.2211   45.073   2.5695   45.227   2.4555 -0.1539345 3.554093 
1 1 1  -29    5   23 o   56.266   1.7383   32.198   1.3832   32.093   2.7709   32.302   2.7617   56.171   2.4665   56.360   2.4501 -0.1888313 3.476572 
1 1 1  -29    5   24 o   38.517   2.1142   15.195   1.1458   17.667   2.4330   12.995   2.1658   41.488   2.9322   35.545   3.0465 5.943130 4.228310 
1 1 1  -29    5   25 o   64.370   1.5418   41.713   1.3700   45.186   3.2102   39.128   2.3900   66.572   2.4111   62.167   1.9223 4.405350 3.083573 
1 1 1  -29    5   26 o   45.962   1.7663   21.465   1.1408   24.929   2.4914   18.540   2.1043   49.348   2.5243   42.577   2.4712 6.771152 3.532567 
1 1 1  -29    5   27 o   46.573   2.0253   22.364   1.3296   20.410   2.5037   24.576   2.8355   44.438   2.8171   48.709   2.9106 -4.270901 4.050637 
1 1 1  -29    5   28 o   69.401   1.6617   49.460   1.6154   48.820   3.4898   50.012   3.0075   68.839   2.5348   69.963   2.1493 -1.124245 3.323344 
1 1 1  -29    5   29 f   46.685   1.9387   22.818   1.2522   17.154   2.4607   28.686   2.5498   40.538   3.0350   52.832   2.4131 -12.29423 3.877398 
1 1 1  -29    5   30 o   14.239   3.8772   1.8325   1.1375   3.0935   2.3808   0.6789   2.1780   16.341   5.7956   12.138   5.1519 4.203357 7.754384 
1 1 1  -29    5   31 o   7.7592   2.5087  -0.8367   0.6335  -0.0215   1.2810  -1.6343   1.2534   8.8319   3.8528   6.6865   3.2141 2.145421 5.017420 
1 1 1  -29    5   32 o   18.763   3.9319   4.4655   1.1956   6.0764   2.3040   2.7279   2.4852   22.181   5.2655   15.346   5.8407 6.835043 7.863776 
1 1 1  -29    5   33 f   20.820   3.9667   5.6190   1.2270   6.6693   2.2886   4.4052   2.6450   23.400   5.0345   18.240   6.1313 5.160482 7.933429 
1 1 1  -29    5   34 o   13.584   3.4419   2.0096   0.8752   3.0351   1.7848   1.0230   1.7172   15.686   5.0310   11.483   4.6984 4.203512 6.883708 
1 1 1  -29    6    1 o   20.490   2.8125   4.4168   0.7845   3.6372   1.6927   5.0903   1.4623   18.529   4.5864   22.451   3.2565 -3.922918 5.624960 
1 1 1  -29    6    2 o  135.051   1.6824  182.457   3.1913  196.645   6.9796  170.505   5.8798  139.830   2.4957  130.273   2.2567 9.557205 3.364751 
1 1 1  -29    6    3 o   49.434   1.6069   24.547   1.1203   27.418   2.3101   21.845   2.1750   52.245   2.2109   46.622   2.3325 5.622391 3.213840 
1 1 1  -29    6    4 o   66.457   1.4867   44.105   1.3829   47.241   3.0751   41.543   2.5129   68.574   2.2422   64.341   1.9528 4.233032 2.973332 
1 1 1  -29    6    5 o   42.400   1.7892   18.129   1.0533   17.673   2.3470   18.500   1.9108   41.887   2.8016   42.913   2.2264 -1.025272 3.578476 
1 1 1  -29    6    6 o  115.199   1.6214  133.420   2.6336  132.102   5.4927  134.633   5.0596  114.627   2.3959  115.772   2.1852 -1.145340 3.242737 
1 1 1  -29    6    7 o   13.071   3.5240   0.7329   1.0087  -1.1397   2.1443   2.3962   1.9046   10.495   4.7544   15.648   5.2029 -5.152538 7.048001 
1 1 1  -29    6    8 o   80.647   1.4517   65.287   1.6550   63.925   3.2379   66.712   3.3853   79.791   2.0290   81.503   2.0768 -1.712471 2.903440 
1 1 1  -29    6    9 o   73.475   1.5201   54.209   1.5738   54.940   3.3239   53.551   2.9891   73.929   2.2480   73.021   2.0467 0.9078293 3.040179 
1 1 1  -29    6   10 o   69.182   1.5974   48.124   1.5628   47.926   3.1027   48.326   3.1488   69.041   2.2470   69.324   2.2711 -0.2830048 3.194832 
1 1 1  -29    6   11 o   36.370   2.4231   12.549   0.9329   15.514   3.4775   11.462   1.2749   38.952   4.4638   33.787   1.8866 5.165039 4.846107 
1 1 1  -29    6   12 o  101.353   1.8609  102.947   2.3453  105.597   6.6539  101.505   3.6219  102.143   3.2572  100.564   1.8008 1.579720 3.721823 
1 1 1  -29    6   13 o   65.045   1.6774   42.583   1.5429   41.644   3.0689   43.533   3.1027   64.321   2.3856   65.769   2.3588 -1.447662 3.354886 
1 1 1  -29    6   14 o   46.200   1.7482   21.484   1.1399   23.707   2.3624   19.412   2.2026   48.511   2.4349   43.888   2.5094 4.623455 3.496493 
1 1 1  -29    6   15 o   45.168   1.4322   20.531   0.9109   23.387   1.8739   17.830   1.7725   48.237   1.9424   42.099   2.1052 6.137867 2.864409 
1 1 1  -29    6   16 o   51.081   1.7552   26.073   1.2562   29.952   2.8078   22.932   2.2733   54.468   2.5775   47.693   2.3832 6.775265 3.510429 
1 1 1  -29    6   17 o   69.943   1.5115   49.227   1.4939   51.054   3.0812   47.508   2.9000   71.196   2.1639   68.691   2.1109 2.504417 3.022961 
1 1 1  -29    6   18 o   31.884   1.9333   10.308   0.8689   10.064   1.8063   10.534   1.6742   31.500   2.8672   32.268   2.5942 -0.7682858 3.866635 
1 1 1  -29    6   19 o  103.445   1.6364  107.615   2.3672  113.722   5.2654  102.626   4.3008  106.021   2.4832  100.870   2.1319 5.151222 3.272775 
1 1 1  -29    6   20 o   71.446   1.5186   51.605   1.5293   50.236   3.1764   52.875   2.9491   70.496   2.2529   72.395   2.0368 -1.898842 3.037154 
1 1 1  -29    6   21 o   18.963   3.4903   3.8635   0.9669   2.4545   1.7756   5.5480   2.1228   15.380   5.0236   22.546   4.8468 -7.165930 6.980571 
1 1 1  -29    6   22 o   55.172   1.8636   31.008   1.4536   29.829   2.8754   32.213   2.9399   54.103   2.6573   56.241   2.6137 -2.137470 3.727281 
1 1 1  -29    6   23 o   30.215   2.3467   9.4916   0.9897   10.973   1.9507   7.9657   2.0091   32.717   2.9812   27.713   3.6249 5.003963 4.693340 
1 1 1  -29    6   24 o   34.242   2.0652   12.067   0.9896   12.429   1.8493   11.649   2.1289   34.875   2.6514   33.609   3.1671 1.265919 4.130434 
1 1 1  -29    6   25 o   33.336   2.2546   11.625   1.0368   14.954   2.1320   8.4726   2.0183   38.167   2.7929   28.506   3.5402 9.661726 4.509263 
1 1 1  -29    6   26 f   17.933   3.5900   3.6436   0.9530   3.2256   2.1658   3.9721   1.7019   17.015   5.5481   18.852   4.5575 -1.836798 7.180041 
1 1 1  -29    6   27 o   40.780   2.0980   17.067   1.1963   13.747   2.1658   21.163   2.6726   36.395   2.9754   45.165   2.9587 -8.770912 4.196064 
1 1 1  -29    6   28 o   13.501   3.6199   1.7015   0.9421   1.6343   1.7019   1.7848   2.1105   13.078   4.8679   13.924   5.3588 -0.8465128 7.239738 
1 1 1  -29    6   29 o   31.450   2.6603   10.736   1.1395   9.1330   2.5160   12.064   2.0828   28.929   4.3485   33.971   3.0656 -5.041679 5.320510 
1 1 1  -29    6   30 o   58.637   1.9667   35.863   1.6280   32.815   3.1334   39.159   3.3884   56.035   2.7960   61.240   2.7665 -5.204750 3.933330 
1 1 1  -29    6   31 o   27.604   3.1454   8.7294   1.1005   8.1131   2.7310   9.1453   1.8432   25.859   5.4510   29.348   3.1402 -3.489374 6.290812 
1 1 1  -29    6   32 o   28.978   3.4683   10.072   1.3336   6.0242   2.5375   14.555   2.8109   21.698   5.7526   36.258   3.8762 -14.55963 6.936691 
1 1 1  -29    6   33 o   8.2389   2.7150  -1.6843   0.8371  -0.0737   1.4715  -3.8093   1.9415   9.2126   4.0693   7.2652   3.5953 1.947371 5.430057 
1 1 1  -29    6   34 o   35.081   2.5659   13.686   1.2407   12.862   2.7587   14.359   2.2548   33.651   4.0989   36.511   3.0879 -2.860130 5.131888 
1 1 1  -29    7    1 o   16.041   3.4676   2.6431   0.8599   2.4699   1.7480   2.8109   1.6927   15.643   4.9749   16.439   4.8318 -0.7962408 6.935157 
1 1 1  -29    7    2 o   27.692   2.9086   8.2501   1.0412   11.348   2.0552   5.0688   2.1105   33.539   3.0638   21.845   4.9450 11.69436 5.817270 
1 1 1  -29    7    3 o   60.373   1.5786   36.244   1.3320   41.113   3.0136   32.388   2.3869   63.953   2.3561   56.793   2.1014 7.159809 3.157116 
1 1 1  -29    7    4 o   66.444   1.4708   44.337   1.3816   43.131   2.7679   45.539   2.7587   65.537   2.1117   67.350   2.0480 -1.813309 2.941682 
1 1 1  -29    7    5 o   42.325   2.0197   18.270   1.1865   15.597   2.5006   20.684   2.2579   39.304   3.1811   45.346   2.4896 -6.042000 4.039498 
1 1 1  -29    7    6 o   11.518   3.4584   0.0762   0.9828  -0.2304   2.0705   0.3533   1.8708   11.373   4.9291   11.662   4.8523 -0.2891321 6.916708 
1 1 1  -29    7    7 o   46.987   1.7897   22.016   1.1774   24.856   2.6388   19.728   2.1258   49.683   2.6557   44.291   2.3998 5.391838 3.579365 
1 1 1  -29    7    8 o   48.914   1.7702   24.237   1.2063   18.801   2.3439   30.001   2.4852   43.198   2.7130   54.630   2.2746 -11.43145 3.540382 
1 1 1  -29    7    9 o   57.291   1.7190   33.031   1.3918   32.926   2.8416   33.132   2.7279   57.194   2.4842   57.388   2.3767 -0.1942635 3.438012 
1 1 1  -29    7   10 o   19.492   3.6079   3.9598   1.0729   1.9323   2.0675   6.1471   2.2303   14.892   5.3888   24.092   4.7988 -9.200596 7.215741 
1 1 1  -29    7   11 o   29.126   3.1078   8.4674   0.9000   9.5969   3.3638   8.0548   1.2288   29.946   5.8244   28.305   2.1706 1.640759 6.215683 
1 1 1  -29    7   12 f   98.139   1.9247   94.889   2.2201  103.751   6.9765   90.753   3.2563  101.173   3.4478   95.105   1.7120 6.067551 3.849452 
1 1 1  -29    7   13 o   38.473   2.0584   14.874   1.1118   16.051   2.4392   13.889   2.0429   39.845   3.0608   37.102   2.7530 2.742683 4.116792 
1 1 1  -29    7   14 o   16.389   3.3032   2.6494   0.9114   0.6236   1.8831   4.5496   1.7664   12.084   4.9282   20.695   4.3998 -8.610838 6.606441 
1 1 1  -29    7   15 o   20.894   2.7366   4.4729   0.7841   5.8276   1.7664   3.3915   1.4100   23.916   3.6930   17.872   4.0395 6.043798 5.473161 
1 1 1  -29    7   16 o   33.592   1.9952   11.412   0.9474   11.947   1.9292   10.896   1.8616   34.367   2.8068   32.817   2.8364 1.549850 3.990378 
1 1 1  -29    7   17 o   33.545   2.0735   11.484   0.9737   13.114   1.9231   9.8120   1.9722   36.011   2.6701   31.078   3.1730 4.933666 4.146989 
1 1 1  -29    7   18 o   66.580   1.4602   44.660   1.3745   46.442   2.7863   42.925   2.7126   67.894   2.0519   65.266   2.0781 2.627930 2.920425 
1 1 1  -29    7   19 o   85.811   1.4812   74.297   1.7963   76.735   3.5697   71.826   3.6157   87.246   2.0458   84.376   2.1426 2.869736 2.962435 
1 1 1  -29    7   20 o   35.378   1.9430   12.697   0.9599   12.435   1.7480   13.016   2.1289   35.025   2.4953   35.731   2.9791 -0.7057877 3.886080 
1 1 1  -29    7   21 o   71.215   1.6319   50.949   1.6316   58.740   3.5973   44.483   2.9860   76.135   2.3625   66.294   2.2521 9.840927 3.263896 
1 1 1  -29    7   22 o   77.913   1.6297   61.468   1.7917   58.174   3.4099   65.114   3.7755   75.745   2.2509   80.082   2.3573 -4.337219 3.259347 
1 1 1  -29    7   23 f   26.752   2.9690   8.0656   0.9998   10.260   1.8002   5.3238   2.2487   31.668   2.8423   21.836   5.2136 9.831894 5.938065 
1 1 1  -29    7   24 o   57.409   1.7742   33.668   1.4305   32.803   3.0382   34.437   2.7034   56.631   2.6825   58.187   2.3230 -1.556149 3.548490 
1 1 1  -29    7   25 o   52.298   1.8894   27.839   1.3889   32.130   3.0290   24.204   2.5651   55.980   2.7054   48.617   2.6381 7.363106 3.778757 
1 1 1  -29    7   26 o   25.409   2.9157   6.8813   1.0476   6.7430   2.0951   7.0195   2.0951   25.137   4.1674   25.681   4.0791 -0.5440617 5.831483 
1 1 1  -29    7   27 o   18.622   3.6226   3.9704   0.9697   4.0858   2.2487   3.8830   1.7050   18.720   5.5863   18.525   4.6137 0.1949692 7.245198 
1 1 1  -29    7   28 o   13.316   3.6412   1.5617   0.9553   1.2841   1.6712   1.9323   2.2303   12.304   4.7617   14.328   5.5100 -2.024344 7.282396 
1 1 1  -29    7   29 o   48.756   1.9457   24.681   1.3378   24.146   2.7709   25.181   2.5866   48.163   2.8766   49.350   2.6207 -1.186905 3.891433 
1 1 1  -29    7   30 o   35.875   2.2845   13.279   1.1251   10.850   1.8985   16.813   2.7617   32.130   2.9544   39.620   3.4852 -7.490585 4.568957 
1 1 1  -29    7   31 o   15.339   3.6715   1.8211   1.0942   5.8337   2.6481  -1.0045   1.8647   21.407   5.9655   9.2708   4.2816 12.13646 7.342952 
1 1 1  -29    7   32 o   34.686   2.6075   13.588   1.1906   16.156   2.1412   10.371   2.6819   39.184   2.7322   30.188   4.4420 8.996141 5.215010 
1 1 1  -29    7   33 o   12.205   3.6332   0.6120   0.9092   3.4744   2.8877  -0.7035   1.3271   16.509   6.2922   7.9009   3.6345 8.608220 7.266453 
1 1 1  -29    7   34 o   10.766   3.5016  -1.4196   1.1709  -3.5912   1.9569   1.8155   2.9153   7.4022   3.6501   14.129   5.9768 -6.726696 7.003241 
1 1 1  -29    8    1 o   19.584   3.5942   4.0716   1.0517   2.3992   2.1473   5.6771   2.0613   15.965   5.5193   23.204   4.6054 -7.239021 7.188379 
1 1 1  -29    8    2 o  108.232   1.6844  117.605   2.5710  121.866   5.4282  113.771   4.8845  110.070   2.4658  106.393   2.2955 3.676979 3.368884 
1 1 1  -29    8    3 o   23.133   3.2033   5.6952   1.0159   3.8738   2.0613   7.4650   2.0029   19.121   5.2377   27.145   3.6894 -8.023874 6.406638 
1 1 1  -29    8    4 o   69.417   1.5818   48.383   1.5509   49.699   3.2164   47.158   2.9952   70.320   2.2870   68.514   2.1858 1.806038 3.163544 
1 1 1  -29    8    5 o   50.367   1.6577   25.419   1.1765   22.413   2.2241   28.794   2.4975   47.215   2.3553   53.518   2.3334 -6.302872 3.315420 
1 1 1  -29    8    6 o  101.182   1.5994  102.928   2.2856  104.021   4.4575  101.778   4.6909  101.749   2.1904  100.615   2.3311 1.134331 3.198777 
1 1 1  -29    8    7 o   82.059   1.5681   67.433   1.8046   64.540   3.3178   70.883   3.9567   80.162   2.0694   83.956   2.3564 -3.793365 3.136117 
1 1 1  -29    8    8 f  108.491   1.6519  118.608   2.5223  122.929   4.8415  113.910   5.2654  110.595   2.1888  106.387   2.4746 4.208595 3.303758 
1 1 1  -29    8    9 o   39.903   2.1396   16.468   1.1648   12.792   2.4760   19.735   2.1995   35.531   3.4843   44.275   2.4840 -8.743755 4.279106 
1 1 1  -29    8   10 o   36.767   2.0534   13.603   1.0639   12.736   1.9999   14.589   2.2733   35.530   2.8144   38.004   2.9908 -2.474293 4.106793 
1 1 1  -29    8   11 o   66.619   1.7825   44.503   1.4988   45.441   4.1472   43.973   2.3470   67.045   3.0929   66.193   1.7728 0.8515778 3.564936 
1 1 1  -29    8   12 o   78.154   1.7050   59.204   1.5779   68.438   4.9920   54.937   2.3071   82.293   3.0331   74.016   1.5585 8.277039 3.410045 
1 1 1  -29    8   13 o   65.825   1.4281   43.483   1.3237   44.673   2.8201   42.430   2.4945   66.657   2.1154   64.994   1.9190 1.663528 2.856118 
1 1 1  -29    8   14 o   42.260   1.8694   18.435   1.0812   13.772   2.2272   22.834   2.1012   36.888   3.0188   47.632   2.2057 -10.74355 3.738797 
1 1 1  -29    8   15 o   19.943   3.4025   4.2449   0.9455   4.6971   2.0429   3.8554   1.7603   20.910   4.9546   18.976   4.6648 1.933836 6.805006 
1 1 1  -29    8   16 o   81.371   1.4202   66.452   1.6304   73.298   3.4283   60.245   3.1089   85.358   2.0082   77.385   2.0087 7.972694 2.840396 
1 1 1  -29    8   17 o   53.718   1.7646   29.218   1.3346   25.743   2.6419   32.766   2.6972   50.456   2.6181   56.981   2.3668 -6.525249 3.529279 
1 1 1  -29    8   18 o   13.537   3.2512   1.7673   0.7348   2.1074   1.6558   1.4961   1.3210   14.529   4.8512   12.546   4.3298 1.982356 6.502365 
1 1 1  -29    8   19 o   70.516   1.4980   49.886   1.4784   53.631   3.2901   46.830   2.6849   72.864   2.2577   68.169   1.9693 4.694786 2.995905 
1 1 1  -29    8   20 o   42.590   1.8890   18.433   1.1373   17.710   2.2579   19.166   2.2917   41.740   2.7047   43.439   2.6378 -1.699295 3.778065 
1 1 1  -29    8   21 f   22.048   3.0238   5.1484   0.9021   5.3330   2.0828   5.0074   1.5913   22.070   4.8502   22.026   3.6124 0.4474831E-01 6.047624 
1 1 1  -29    8   22 o   23.446   2.9263   5.8476   0.9454   5.6863   1.9692   5.9965   1.8186   22.881   4.4623   24.011   3.7870 -1.130732 5.852663 
1 1 1  -29    8   23 o   36.470   2.0789   13.561   1.0544   14.371   2.3962   12.924   1.8831   37.352   3.2075   35.588   2.6457 1.764149 4.157874 
1 1 1  -29    8   24 o   21.853   2.7350   5.1254   0.8164   4.3960   1.6835   5.8122   1.5852   20.022   4.3268   23.684   3.3465 -3.662363 5.469945 
1 1 1  -29    8   25 o   34.665   2.1110   12.282   1.0174   11.357   1.8033   13.480   2.3347   33.273   2.7098   36.056   3.2376 -2.782852 4.221956 
1 1 1  -29    8   26 o   10.886   3.2225  -1.3466   0.9274   2.4852   2.2794  -3.9752   1.5636   15.580   5.6562   6.1920   3.0896 9.388084 6.445060 
1 1 1  -29    8   27 o   36.923   2.0935   14.149   1.0870   14.027   2.0459   14.288   2.3194   36.835   2.7772   37.011   3.1333 -0.1764488 4.186959 
1 1 1  -29    8   28 o   27.962   3.1585   8.7964   1.1580   7.6401   2.6327   9.7044   2.0675   25.609   5.3177   30.315   3.4099 -4.706760 6.317096 
1 1 1  -29    8   29 o   36.430   2.3626   14.126   1.1982   15.314   2.2579   12.783   2.5528   38.291   2.9484   34.568   3.6925 3.723217 4.725166 
1 1 1  -29    8   30 o   45.469   2.1274   21.855   1.3519   17.547   2.6235   26.435   2.7894   40.655   3.2265   50.282   2.7737 -9.626831 4.254877 
1 1 1  -29    8   31 o   16.843   3.5904   3.3656   0.9002   3.0198   1.5360   3.8554   2.1750   16.032   4.5681   17.653   5.5406 -1.620953 7.180882 
1 1 1  -29    8   32 o   27.327   3.3131   8.6546   1.2190   8.7060   2.7587   8.6139   2.1842   26.733   5.3487   27.921   3.9114 -1.188299 6.626249 
1 1 1  -29    8   33 o   28.780   2.6380   9.2133   1.0587   8.8043   2.2856   9.5662   1.9722   27.890   4.0974   29.669   3.3237 -1.778664 5.275955 
1 1 1  -29    8   34 o   13.700   3.8758   1.8712   1.0937   1.0168   1.8340   3.1334   2.7095   11.631   4.8196   15.768   6.0712 -4.136843 7.751693 
1 1 1  -29    9    1 o   49.251   1.5710   24.349   1.0928   25.365   2.2733   23.409   2.1043   50.235   2.2627   48.267   2.1799 1.967690 3.141899 
1 1 1  -29    9    2 o   54.129   1.5471   29.200   1.1620   27.384   2.0521   31.571   2.6788   52.229   1.9645   56.028   2.3906 -3.799416 3.094201 
1 1 1  -29    9    3 o   89.903   1.6006   81.240   2.0300   90.083   4.1687   72.846   3.9567   94.684   2.2014   85.122   2.3242 9.562614 3.201209 
1 1 1  -29    9    4 o   77.096   1.4839   59.647   1.6165   62.119   3.3393   57.327   3.1334   78.639   2.1232   75.552   2.0737 3.086487 2.967824 
1 1 1  -29    9    5 o   39.710   1.8698   16.013   1.0329   14.432   2.2149   17.394   1.9354   37.827   2.9277   41.592   2.3266 -3.765644 3.739574 
1 1 1  -29    9    6 o   55.835   1.6650   31.341   1.3141   30.714   2.5682   31.998   2.6911   55.267   2.3234   56.402   2.3856 -1.135056 3.330083 
1 1 1  -29    9    7 o   90.417   1.6289   82.191   2.0795   81.620   4.0182   82.803   4.3100   90.108   2.2296   90.727   2.3753 -0.6186447 3.257790 
1 1 1  -29    9    8 o   55.961   1.7064   31.496   1.3493   29.534   2.6327   33.558   2.7679   54.172   2.4300   57.750   2.3964 -3.577930 3.412859 
1 1 1  -29    9    9 o   29.778   1.9239   8.8700   0.7964   9.6092   1.8248   8.2975   1.4131   30.848   2.9577   28.708   2.4612 2.139793 3.847786 
1 1 1  -29    9   10 o   26.652   3.0958   7.1247   0.8568   8.0456   3.0474   6.7645   1.1919   27.373   5.7492   25.931   2.2983 1.442270 6.191571 
1 1 1  -29    9   11 o   40.655   2.3508   15.819   1.0508   19.148   3.7140   14.506   1.4653   43.305   4.2882   38.006   1.9278 5.298992 4.701632 
1 1 1  -29    9   12 o   76.039   1.9551   54.347   1.6866   69.590   5.8214   48.129   2.3747   82.822   3.5144   69.256   1.7144 13.56644 3.910291 
1 1 1  -29    9   13 o   62.636   1.5295   39.558   1.3291   38.621   2.9706   40.317   2.4054   61.921   2.3987   63.351   1.8984 -1.430382 3.059076 
1 1 1  -29    9   14 o   91.760   1.4560   84.730   1.8877   80.290   3.7632   89.199   3.7878   89.334   2.1062   94.185   2.0108 -4.850967 2.911985 
1 1 1  -29    9   15 o   67.594   1.3715   45.967   1.3094   42.962   2.6020   49.011   2.6358   65.359   1.9905   69.828   1.8873 -4.469635 2.743029 
1 1 1  -29    9   16 o   30.948   2.2781   9.7749   0.9899   8.8689   2.0398   10.629   1.9231   29.512   3.4559   32.384   2.9691 -2.872534 4.556235 
1 1 1  -29    9   17 o   49.652   1.7799   24.560   1.2334   30.425   2.8078   19.965   2.1995   54.853   2.5594   44.450   2.4742 10.40262 3.559764 
1 1 1  -29    9   18 o   76.298   1.5543   58.622   1.6553   60.042   3.6772   57.459   3.0106   77.076   2.3854   75.520   1.9932 1.555962 3.108549 
1 1 1  -29    9   19 o   55.879   1.6695   31.561   1.3154   32.136   2.7679   31.039   2.5068   56.338   2.4565   55.420   2.2616 0.9174805 3.339037 
1 1 1  -29    9   20 o   52.076   1.7148   28.080   1.2099   23.485   2.7126   31.780   2.1842   48.022   2.8243   56.129   1.9457 -8.107014 3.429627 
1 1 1  -29    9   21 o   51.545   1.6357   27.028   1.1862   24.570   2.4146   29.402   2.3316   49.189   2.4544   53.901   2.1629 -4.711979 3.271446 
1 1 1  -29    9   22 o   48.752   1.7407   24.191   1.1938   24.487   2.2641   23.860   2.5252   49.119   2.3047   48.386   2.6094 0.7328606 3.481460 
1 1 1  -29    9   23 o   65.615   1.5817   43.463   1.4593   47.788   3.1795   39.795   2.6972   68.580   2.3181   62.650   2.1526 5.929501 3.163445 
1 1 1  -29    9   24 o   13.777   3.5918   1.5117   0.9875   0.1597   2.0029   2.8262   1.9476   11.392   4.8910   16.162   5.2613 -4.770247 7.183566 
1 1 1  -29    9   25 o   13.573   3.7084   1.4721   0.9850   2.2825   2.3439   0.8847   1.6988   15.372   5.7146   11.774   4.7277 3.597628 7.416731 
1 1 1  -29    9   26 o   54.515   1.5992   30.246   1.2230   31.629   2.6726   29.080   2.2548   55.588   2.4040   53.442   2.1096 2.145828 3.198375 
1 1 1  -29    9   27 o   44.477   2.1925   20.628   1.3781   19.467   2.7064   21.833   2.8078   43.183   3.1337   45.771   3.0672 -2.588829 4.384958 
1 1 1  -29    9   28 o   45.450   2.1375   21.670   1.3616   24.628   2.7034   18.669   2.7433   48.742   2.7731   42.157   3.2536 6.584835 4.275089 
1 1 1  -29    9   29 o   59.590   1.7534   36.644   1.4223   36.830   3.3761   36.508   2.4576   59.427   2.8406   59.754   2.0564 -0.3267059 3.506810 
1 1 1  -29    9   30 o   29.321   3.1517   9.5547   1.1936   4.8046   2.0582   16.113   2.8416   20.037   5.1173   38.605   3.6803 -18.56837 6.303310 
1 1 1  -29    9   31 o   15.700   3.6152   2.3518   1.0809  -0.3379   1.9692   5.6248   2.3962   10.227   4.5985   21.173   5.5796 -10.94576 7.230371 
1 1 1  -29    9   32 o   34.676   2.0534   12.706   1.0060   13.544   2.0705   11.913   1.9569   35.796   2.8921   33.556   2.9158 2.239540 4.106880 
1 1 1  -29    9   33 o   45.817   2.2706   22.705   1.4687   22.533   3.0259   22.868   2.8539   45.525   3.3234   46.108   3.0948 -0.5834007 4.541187 
1 1 1  -29    9   34 o   29.825   3.4160   10.739   1.3975   11.247   2.6972   10.193   2.9000   31.132   4.3318   28.517   5.2831 2.615608 6.831998 
1 1 1  -29   10    1 o   63.236   1.6186   40.116   1.4426   35.313   2.7494   45.419   3.0351   59.257   2.3199   67.214   2.2578 -7.957115 3.237241 
1 1 1  -29   10    2 o   60.291   1.5604   36.440   1.3274   39.675   2.7986   33.522   2.5252   62.826   2.2272   57.755   2.1861 5.071629 3.120857 
1 1 1  -29   10    3 o   45.622   1.7389   20.980   1.1152   20.327   2.3531   21.568   2.1197   44.927   2.6189   46.317   2.2882 -1.389778 3.477720 
1 1 1  -29   10    4 o   52.601   1.6517   27.839   1.2240   31.528   2.5190   24.352   2.3808   56.003   2.2490   49.198   2.4196 6.804695 3.303415 
1 1 1  -29   10    5 f   59.629   1.5916   35.533   1.3350   31.273   2.4760   40.517   2.8969   55.778   2.2195   63.480   2.2818 -7.701248 3.183193 
1 1 1  -29   10    6 o   88.725   1.6955   79.206   2.1273   78.096   4.2455   80.320   4.2639   88.099   2.4095   89.350   2.3861 -1.251022 3.391021 
1 1 1  -29   10    7 o  125.648   1.7700  158.999   3.1395  157.655   6.4850  160.260   6.0856  125.102   2.5919  126.193   2.4112 -1.091286 3.540043 
1 1 1  -29   10    8 o  114.466   1.7480  131.777   2.8136  134.268   6.0303  129.598   5.2746  115.433   2.6120  113.498   2.3237 1.935059 3.496018 
1 1 1  -29   10    9 o   75.444   1.4856   56.743   1.5727   64.512   3.4806   50.338   2.8692   80.104   2.1725   70.784   2.0268 9.320602 2.971138 
1 1 1  -29   10   10 o   29.089   2.8172   7.7230   0.9527   11.431   3.2993   6.2177   1.3394   33.346   4.9470   24.832   2.6969 8.514120 5.634380 
1 1 1  -29   10   11 o  115.178   2.1328  127.496   2.7741  152.095   9.4372  117.255   3.9291  122.278   3.8589  108.078   1.8177 14.19993 4.265583 
1 1 1  -29   10   12 o   40.107   2.5001   14.967   1.1589   20.450   3.9659   12.703   1.6374   44.688   4.4374   35.526   2.3045 9.161972 5.000113 
1 1 1  -29   10   13 o   11.536   3.1458   0.9144   0.7239   0.7188   1.5882   1.0783   1.3302   11.481   4.5873   11.591   4.3058 -0.1097555 6.291539 
1 1 1  -29   10   14 o  100.772   1.4679  102.128   2.0815  102.814   4.4267  101.520   3.9291  101.057   2.1902  100.488   1.9550 0.5692444 2.935832 
1 1 1  -29   10   15 o   41.943   1.8000   17.781   1.0659   16.828   2.1504   18.718   2.1135   40.814   2.6344   43.073   2.4534 -2.259094 3.599917 
1 1 1  -29   10   16 o   18.005   3.1349   3.4670   0.7923   3.6280   1.6650   3.3208   1.5114   18.390   4.5468   17.620   4.3170 0.7701721 6.269774 
1 1 1  -29   10   17 o   42.995   1.7347   18.522   1.0461   22.131   2.3071   15.529   1.9139   46.790   2.4653   39.199   2.4412 7.591324 3.469479 
1 1 1  -29   10   18 o   39.533   2.0133   15.875   1.1219   17.848   2.3101   14.011   2.1811   41.942   2.7540   37.124   2.9376 4.817493 4.026643 
1 1 1  -29   10   19 o   35.161   1.9358   12.549   0.9552   12.767   2.0675   12.362   1.7756   35.406   2.9197   34.916   2.5427 0.4902496 3.871676 
1 1 1  -29   10   20 f   42.200   1.8837   18.121   1.1228   19.031   2.2364   17.203   2.2548   43.286   2.5833   41.114   2.7422 2.171474 3.767382 
1 1 1  -29   10   21 o   27.989   2.3456   8.2630   0.8915   9.7997   1.6620   6.4850   1.9231   31.006   2.6800   24.973   3.8504 6.033775 4.691252 
1 1 1  -29   10   22 o   70.382   1.5911   49.853   1.5614   54.362   3.5420   46.298   2.7924   73.127   2.4218   67.637   2.0643 5.490494 3.182218 
1 1 1  -29   10   23 o   50.148   1.7235   25.566   1.2204   27.239   2.5498   24.029   2.3409   51.709   2.4655   48.587   2.4089 3.122288 3.446952 
1 1 1  -29   10   24 o   58.413   1.6924   34.760   1.3958   35.343   2.9000   34.219   2.6911   58.853   2.4638   57.974   2.3209 0.8783493 3.384785 
1 1 1  -29   10   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29   10   26 o   14.365   3.8504   1.9288   1.0767   1.8401   2.1443   2.0183   2.1627   14.189   5.4180   14.540   5.4726 -0.3512793 7.700861 
1 1 1  -29   10   27 o   46.308   1.9870   22.180   1.2982   23.464   2.7402   21.025   2.4668   47.536   2.8822   45.080   2.7360 2.456146 3.974067 
1 1 1  -29   10   28 o   12.740   3.6486   0.3641   1.1138  -1.7234   2.0306   2.9000   2.4668   9.1836   4.3115   16.296   5.8873 -7.112008 7.297207 
1 1 1  -29   10   29 o   34.312   2.3362   12.426   1.1270   11.545   2.0859   13.461   2.4515   33.082   3.1526   35.542   3.4487 -2.459919 4.672471 
1 1 1  -29   10   30 o   12.709   3.8099   0.8299   1.1977   0.2580   2.4730   1.3670   2.3224   12.113   5.3180   13.304   5.4572 -1.191191 7.619844 
1 1 1  -29   10   31 o   16.024   3.2086   2.8097   0.8972   0.4547   1.7265   5.3576   1.8678   10.688   4.5632   21.360   4.5119 -10.67157 6.417153 
1 1 1  -29   10   32 o   16.884   3.9492   3.4396   1.1709   4.9797   2.3071   1.8524   2.3777   19.856   5.5796   13.913   5.5903 5.943151 7.898332 
1 1 1  -29   10   33 o   46.054   2.0331   22.610   1.3224   21.132   2.6235   24.112   2.6665   44.461   2.9503   47.647   2.7981 -3.186172 4.066192 
1 1 1  -29   10   34 o   10.409   3.1171   0.5581   0.7896   1.0107   1.7080   0.1690   1.4684   11.349   4.6717   9.4696   4.1280 1.879213 6.234201 
1 1 1  -29   11    1 o   74.734   1.5845   56.132   1.6734   59.603   3.4253   52.817   3.2717   76.995   2.2244   72.473   2.2572 4.521286 3.169003 
1 1 1  -29   11    2 o  111.523   1.6068  125.126   2.5320  118.558   5.0411  131.755   5.0872  108.567   2.3217  114.479   2.2219 -5.911171 3.213573 
1 1 1  -29   11    3 o  119.619   1.8248  143.617   3.0717  152.967   6.6263  135.536   5.7262  123.200   2.6893  116.039   2.4674 7.160309 3.649650 
1 1 1  -29   11    4 o   65.568   1.5824   43.316   1.4618   41.051   3.0106   45.453   2.8416   63.879   2.3564   67.257   2.1125 -3.377384 3.164729 
1 1 1  -29   11    5 o   48.359   1.6724   23.318   1.1300   21.221   2.0275   25.958   2.5528   45.944   2.2065   50.774   2.5139 -4.829689 3.344896 
1 1 1  -29   11    6 f   47.257   1.7158   22.451   1.1347   22.807   2.4883   22.152   2.0859   47.576   2.6151   46.938   2.2220 0.6382599 3.431611 
1 1 1  -29   11    7 o  150.278   1.9581  227.712   4.1602  221.986   8.1623  233.665   8.4849  148.360   2.7508  152.196   2.7875 -3.835663 3.916275 
1 1 1  -29   11    8 o   76.363   1.5264   58.568   1.6400   59.566   3.5021   57.689   3.0843   76.952   2.2755   75.775   2.0352 1.177650 3.052826 
1 1 1  -29   11    9 o   52.519   1.6450   27.778   1.2176   27.190   2.5375   28.321   2.3409   51.968   2.4414   53.070   2.2054 -1.102364 3.290049 
1 1 1  -29   11   10 o   80.859   2.0575   63.908   2.0062   72.788   6.1532   59.612   2.9768   84.675   3.6334   77.044   1.9319 7.631256 4.115094 
1 1 1  -29   11   11 o   33.460   3.1143   11.887   1.0974   10.887   3.5666   12.331   1.5852   31.911   5.8026   35.008   2.2640 -3.096956 6.228652 
1 1 1  -29   11   12 o   55.204   2.0513   29.812   1.3586   33.946   4.1963   27.832   2.0091   57.775   3.6316   52.633   1.9086 5.141766 4.102610 
1 1 1  -29   11   13 o   98.888   1.6537   98.220   2.2780  101.551   5.1149   95.545   4.1073  100.326   2.5491   97.451   2.1074 2.875320 3.307420 
1 1 1  -29   11   14 o   49.108   1.6087   24.352   1.1123   23.108   2.3040   25.513   2.1504   47.871   2.4065   50.345   2.1357 -2.474167 3.217470 
1 1 1  -29   11   15 o   30.546   2.1390   9.4612   0.9239   9.2590   1.8432   9.6645   1.8524   30.215   3.0501   30.877   2.9997 -0.6616325 4.277981 
1 1 1  -29   11   16 o   47.549   1.5578   22.793   1.0475   22.788   2.1012   22.797   2.0890   47.543   2.2098   47.555   2.1964 -0.1195908E-01 3.115683 
1 1 1  -29   11   17 o   36.754   1.9209   13.674   0.9958   13.243   1.8954   14.150   2.0982   36.163   2.6207   37.345   2.8092 -1.181953 3.841832 
1 1 1  -29   11   18 o   97.472   1.5142   95.402   2.0618  101.210   4.6111   90.704   3.7294  100.072   2.3039   94.872   1.9655 5.200386 3.028358 
1 1 1  -29   11   19 o   66.785   1.6501   44.973   1.5522   51.143   3.3116   39.530   2.9215   71.081   2.3295   62.490   2.3376 8.591064 3.300102 
1 1 1  -29   11   20 o   13.324   3.6482   1.1462   1.0275   0.0061   2.1903   2.1535   1.9354   11.783   5.0877   14.865   5.2301 -3.081870 7.296434 
1 1 1  -29   11   21 o   10.754   3.1087  -0.2848   0.7140   2.3347   2.1258  -1.6097   1.0752   15.399   5.4749   6.1085   2.9462 9.290639 6.217309 
1 1 1  -29   11   22 o   15.526   3.6820   2.3315   1.0055   0.9830   1.9231   3.8093   2.1074   12.543   5.0328   18.509   5.3758 -5.965154 7.363993 
1 1 1  -29   11   23 o   50.184   1.8070   25.691   1.2816   24.969   2.4945   26.453   2.6358   49.473   2.5210   50.894   2.5895 -1.421089 3.613980 
1 1 1  -29   11   24 o   39.809   1.8039   16.293   1.0032   15.040   2.1350   17.403   1.8924   38.273   2.7892   41.346   2.2884 -3.072704 3.607864 
1 1 1  -29   11   25 o   17.363   3.6005   3.2036   0.9550   5.2408   2.2917   1.7480   1.6374   21.352   5.3681   13.373   4.7999 7.978402 7.201075 
1 1 1  -29   11   26 o   59.431   1.6524   36.238   1.3832   32.569   2.7679   39.902   2.7648   56.346   2.4561   62.517   2.2113 -6.170731 3.304884 
1 1 1  -29   11   27 o   33.943   2.6411   12.304   1.2526   9.7751   2.4023   15.059   2.6173   30.146   3.9845   37.740   3.4676 -7.594057 5.282120 
1 1 1  -29   11   28 f   48.904   1.8117   24.875   1.2278   22.585   2.6696   26.825   2.2733   46.617   2.8633   51.191   2.2204 -4.574440 3.623358 
1 1 1  -29   11   29 o   49.448   2.0550   25.671   1.4317   24.564   2.9553   26.711   2.7771   48.289   3.0600   50.607   2.7438 -2.318623 4.109971 
1 1 1  -29   11   30 o   29.607   2.5982   9.5197   1.0818   10.079   2.0982   8.9242   2.2333   30.658   3.4219   28.555   3.9106 2.103426 5.196369 
1 1 1  -29   11   31 o   28.300   2.8911   8.9612   1.1548   8.5309   2.2057   9.4341   2.4238   27.664   3.9866   28.937   4.1881 -1.273640 5.782141 
1 1 1  -29   11   32 o   30.097   2.2388   9.6413   0.9421   8.7429   1.6957   10.764   2.1197   28.664   2.9580   31.529   3.3614 -2.865808 4.477606 
1 1 1  -29   11   33 o   13.465   3.6695   1.8591   1.0148   2.4422   1.7879   1.0936   2.3470   14.345   5.0288   12.586   5.3453 1.758431 7.339016 
1 1 1  -29   11   34 o   25.853   3.8343   8.5178   1.3425   7.1455   2.4054   10.251   3.0382   23.665   5.2222   28.041   5.6157 -4.376001 7.668636 
1 1 1  -29   12    1 o   62.587   1.6931   39.415   1.4904   39.601   3.1764   39.251   2.8078   62.702   2.5330   62.472   2.2472 0.2299347 3.386142 
1 1 1  -29   12    2 o   48.459   1.6391   23.550   1.1200   21.249   2.1197   26.127   2.3747   45.959   2.3060   50.960   2.3299 -5.000164 3.278172 
1 1 1  -29   12    3 o   93.594   1.5066   88.030   1.9922   88.569   4.0980   87.521   3.8769   93.860   2.1831   93.327   2.0770 0.5331955 3.013266 
1 1 1  -29   12    4 o   75.104   1.5803   56.585   1.6723   59.511   3.5666   54.003   3.1488   76.911   2.3186   73.297   2.1480 3.614479 3.160686 
1 1 1  -29   12    5 o   60.183   1.7379   36.480   1.4757   36.142   3.0628   36.793   2.8477   59.897   2.5567   60.468   2.3547 -0.5709114 3.475841 
1 1 1  -29   12    6 o  113.099   1.7766  128.562   2.8308  123.580   5.3330  134.197   6.0334  110.802   2.4065  115.396   2.6142 -4.593521 3.553244 
1 1 1  -29   12    7 o   97.505   1.6850   95.760   2.3198   98.242   4.5404   93.168   4.7432   98.820   2.2973   96.190   2.4655 2.629944 3.369926 
1 1 1  -29   12    8 o   37.149   2.2185   13.932   1.1638   14.911   2.4299   13.031   2.2333   38.396   3.1643   35.901   3.1104 2.495193 4.437057 
1 1 1  -29   12    9 f   79.041   1.7138   62.162   1.8649   68.463   4.4267   57.575   3.2225   82.401   2.6861   75.681   2.1290 6.719315 3.427524 
1 1 1  -29   12   10 o   31.891   3.0963   9.1235   1.1394   14.494   4.0520   7.0226   1.5852   37.424   5.4136   26.359   3.0069 11.06515 6.192595 
1 1 1  -29   12   11 o   65.438   2.0444   42.299   1.5474   46.049   4.9613   40.600   2.2487   67.284   3.6868   63.592   1.7681 3.691662 4.088855 
1 1 1  -29   12   12 o   16.875   3.5662   2.8190   0.8725   4.1933   2.2886   1.9722   1.4100   19.775   5.5574   13.974   4.4707 5.800312 7.132404 
1 1 1  -29   12   13 o   40.821   2.0240   16.634   1.1545   20.330   2.6143   13.710   2.0675   44.820   2.9164   36.822   2.8073 7.997623 4.048033 
1 1 1  -29   12   14 o  137.996   1.8178  190.447   3.3833  202.859   8.3804  182.044   5.6740  141.511   2.9610  134.480   2.1096 7.031067 3.635675 
1 1 1  -29   12   15 o   20.567   3.3707   4.5678   0.9617   4.0612   2.0183   5.0289   1.8371   19.399   5.1247   21.735   4.3798 -2.335377 6.741335 
1 1 1  -29   12   16 o   16.148   3.6146   2.6780   0.9468   1.9323   2.0244   3.3331   1.7787   14.686   5.3306   17.610   4.8832 -2.924072 7.229167 
1 1 1  -29   12   17 f   66.521   1.5346   44.730   1.4382   39.681   2.8416   49.905   2.9123   62.686   2.2665   70.356   2.0696 -7.669880 3.069288 
1 1 1  -29   12   18 f   43.708   1.8337   19.355   1.1324   20.524   2.3409   18.260   2.1934   44.983   2.6020   42.433   2.5845 2.549564 3.667434 
1 1 1  -29   12   19 o   27.268   2.2603   7.5474   0.8481   10.552   1.9077   5.1425   1.5268   32.158   2.9662   22.377   3.4115 9.780754 4.520632 
1 1 1  -29   12   20 o   22.602   3.2897   5.5685   1.0133   5.4651   2.1381   5.6617   1.9261   22.296   4.9264   22.907   4.3612 -0.6111050 6.579443 
1 1 1  -29   12   21 o   49.506   1.6649   24.970   1.1588   28.324   2.3378   21.673   2.2979   52.858   2.2114   46.154   2.4893 6.704082 3.329706 
1 1 1  -29   12   22 o   29.150   2.2894   8.7710   0.9422   9.1761   1.8616   8.3558   1.9077   29.865   3.1168   28.436   3.3544 1.428982 4.578901 
1 1 1  -29   12   23 o   36.304   2.4146   13.605   1.2206   14.454   2.7617   12.933   2.1873   37.192   3.7128   35.416   3.0879 1.775192 4.829126 
1 1 1  -29   12   24 o   45.804   2.0446   21.451   1.3114   26.422   2.8662   17.258   2.4177   50.691   2.8271   40.917   2.9544 9.774544 4.089102 
1 1 1  -29   12   25 o   69.823   1.7358   49.962   1.7118   47.619   3.4499   52.270   3.3976   68.144   2.5313   71.501   2.3759 -3.356026 3.471670 
1 1 1  -29   12   26 o   12.386   3.6773   0.6704   1.0883   1.1151   2.2979   0.2703   2.0675   13.226   5.4272   11.545   4.9634 1.680662 7.354556 
1 1 1  -29   12   27 o   18.368   3.7549   3.6687   1.0478   6.4451   2.6020   1.7971   1.7541   23.259   5.6431   13.478   4.9551 9.780532 7.509802 
1 1 1  -29   12   28 o   16.690   3.8436   3.1162   1.0341   2.1443   1.8155   4.4022   2.4023   14.244   5.0601   19.136   5.7868 -4.891630 7.687117 
1 1 1  -29   12   29 o   16.361   4.0820   3.1201   1.1773   3.5082   2.4637   2.7648   2.2548   17.093   5.9117   15.630   5.6305 1.462597 8.163990 
1 1 1  -29   12   30 o   24.946   3.7817   7.5386   1.3203   8.9641   2.5835   6.0488   2.7003   28.111   4.5953   21.780   6.0075 6.330336 7.563478 
1 1 1  -29   12   31 o   13.879   3.0323   1.3491   0.8019  -1.1028   1.3486   4.9459   1.9784   7.5340   3.5328   20.224   4.9292 -12.68965 6.064521 
1 1 1  -29   12   32 o   13.899   3.8578   1.8466   1.1603   0.5652   2.3439   3.1027   2.2979   11.964   5.2153   15.835   5.6859 -3.870933 7.715526 
1 1 1  -29   12   33 o   15.652   3.8598   3.0430   1.0395   2.9123   1.8524   3.2102   2.3685   15.370   5.1311   15.935   5.7676 -0.5650406 7.719682 
1 1 1  -29   13    1 o   54.844   1.4638   30.152   1.1328   32.480   2.3900   28.053   2.1535   56.848   2.1021   52.840   2.0377 4.007774 2.927646 
1 1 1  -29   13    2 o  156.723   2.0243  247.579   4.4523  252.650   9.6491  243.235   8.2667  158.112   3.0514  155.333   2.6610 2.778458 4.048654 
1 1 1  -29   13    3 f   55.903   1.5768   31.315   1.2381   33.116   2.6972   29.786   2.2886   57.366   2.3509   54.440   2.1020 2.926453 3.153576 
1 1 1  -29   13    4 o  111.941   1.5226  125.753   2.4049  113.387   4.6141  139.214   5.0227  106.198   2.1724  117.683   2.1340 -11.48552 3.045221 
1 1 1  -29   13    5 o   42.156   1.7897   17.779   1.0591   16.128   1.9384   19.768   2.3347   40.026   2.4215   44.286   2.6359 -4.260323 3.579347 
1 1 1  -29   13    6 o   50.863   1.7408   25.916   1.2454   28.447   2.7064   23.759   2.3071   53.139   2.5466   48.587   2.3742 4.552113 3.481620 
1 1 1  -29   13    7 o   97.528   1.6297   95.862   2.2417   90.615   4.5711  100.912   4.3991   94.877   2.4090  100.179   2.1956 -5.301819 3.259439 
1 1 1  -29   13    8 o   28.012   2.5210   7.9816   0.9896   7.6954   2.1166   8.2330   1.8586   27.506   3.8476   28.518   3.2585 -1.012571 5.041994 
1 1 1  -29   13    9 o   61.285   2.0818   35.638   1.4336   44.292   4.9674   32.127   2.0152   65.996   3.7634   56.574   1.7811 9.422783 4.163585 
1 1 1  -29   13   10 o   55.862   1.8447   31.236   1.2243   32.188   3.7202   30.769   1.8248   56.349   3.3010   55.375   1.6476 0.9739456 3.689361 
1 1 1  -29   13   11 o  101.633   2.0655  100.511   2.5153  117.012   7.8336   92.707   3.7048  107.219   3.6531   96.046   1.9287 11.17380 4.130943 
1 1 1  -29   13   12 o   24.685   3.2106   6.6915   0.9784   5.2163   2.5405   7.6155   1.5913   21.935   5.7291   27.435   2.9001 -5.500008 6.421285 
1 1 1  -29   13   13 o  142.299   1.7955  204.387   3.6112  215.221   7.3236  193.849   7.1240  146.035   2.5075  138.562   2.5707 7.472504 3.591080 
1 1 1  -29   13   14 o   63.962   1.5505   40.862   1.3915   47.097   3.0812   35.727   2.5375   68.360   2.2537   59.564   2.1300 8.795559 3.100977 
1 1 1  -29   13   15 o   18.207   3.1057   3.5624   0.8772   1.3517   1.9323   5.4006   1.6067   13.411   5.1368   23.003   3.4923 -9.591616 6.211460 
1 1 1  -29   13   16 o   41.895   1.9728   18.284   1.1195   14.279   2.4330   21.698   2.0736   37.423   3.2507   46.367   2.2361 -8.943539 3.945514 
1 1 1  -29   13   17 o   17.180   3.7004   3.1336   0.9931   2.4852   2.2487   3.6465   1.7787   16.017   5.6374   18.342   4.7951 -2.325098 7.400846 
1 1 1  -29   13   18 f   81.753   1.5905   67.232   1.8019   70.687   4.1380   64.567   3.1918   83.506   2.4777   79.999   1.9949 3.506142 3.180946 
1 1 1  -29   13   19 o   33.375   2.2952   11.398   1.0768   13.412   2.2733   9.5846   2.0459   36.198   3.1400   30.552   3.3483 5.646370 4.590341 
1 1 1  -29   13   20 o   22.948   2.6783   5.5108   0.8461   6.4973   1.8309   4.6633   1.5729   25.037   3.6564   20.860   3.9145 4.177523 5.356503 
1 1 1  -29   13   21 o   30.445   2.1752   9.5259   0.9233   7.3083   1.7480   12.008   1.9569   26.631   3.2818   34.260   2.8559 -7.629038 4.350477 
1 1 1  -29   13   22 f   27.534   2.8208   7.9858   1.0808   7.5817   2.3562   8.3282   1.9968   26.747   4.4047   28.321   3.5253 -1.574505 5.641690 
1 1 1  -29   13   23 o   17.453   3.7569   3.2847   1.0328   4.7800   2.2825   2.0490   1.8862   20.486   5.4673   14.419   5.1541 6.066553 7.513711 
1 1 1  -29   13   24 o   41.277   2.0338   17.315   1.1727   14.359   2.0951   21.074   2.6634   37.359   2.8040   45.194   2.9466 -7.835018 4.067564 
1 1 1  -29   13   25 o   28.351   3.0161   8.8065   1.1427   8.0425   2.5405   9.4310   2.0767   26.728   4.9384   29.975   3.4640 -3.247293 6.032162 
1 1 1  -29   13   26 o   25.577   2.7827   6.7957   0.9775   8.7890   2.3992   5.4251   1.6497   28.530   4.2048   22.623   3.6459 5.906643 5.565334 
1 1 1  -29   13   27 o   12.114   3.5638   0.7756   1.0013   0.9062   1.7971   0.6113   2.2610   11.863   4.8222   12.365   5.2486 -0.5017738 7.127530 
1 1 1  -29   13   28 o   30.052   3.2114   10.152   1.3148   8.5647   2.6388   11.729   2.6204   27.209   5.0386   32.894   3.9831 -5.685596 6.422828 
1 1 1  -29   13   29 o   23.490   3.1394   6.2940   1.0087   6.9519   1.9169   5.5634   2.1289   25.306   3.7876   21.675   5.0078 3.630037 6.278827 
1 1 1  -29   13   30 o   29.234   3.2089   9.7993   1.2912   11.065   2.6388   8.5862   2.5283   31.468   4.1930   27.001   4.8588 4.466484 6.417837 
1 1 1  -29   13   31 o   31.671   2.8979   11.182   1.2978   11.204   2.6235   11.161   2.5682   31.667   4.1423   31.676   4.0538 -0.9523392E-02 5.795897 
1 1 1  -29   13   32 o   11.997   3.2121   0.7732   0.8110  -0.9800   1.3670   3.3300   1.9937   7.6939   3.5963   16.300   5.3232 -8.605880 6.424184 
1 1 1  -29   13   33 o   9.4473   2.9292   0.0640   0.7083   0.7557   1.7725  -0.3963   1.1796   11.107   4.6775   7.7880   3.5273 3.318596 5.858385 
1 1 1  -29   14    1 o  107.893   1.5847  116.919   2.3900  118.908   5.2685  115.268   4.3745  108.679   2.4239  107.106   2.0421 1.572273 3.169466 
1 1 1  -29   14    2 o   35.087   2.2672   12.511   1.1166   10.697   2.2211   14.346   2.2456   32.489   3.4182   37.685   2.9795 -5.196190 4.534420 
1 1 1  -29   14    3 f   46.686   1.7660   21.980   1.1479   16.583   2.1658   28.066   2.4422   40.557   2.6700   52.816   2.3120 -12.25915 3.531948 
1 1 1  -29   14    4 o   82.016   1.4952   67.633   1.7324   63.240   3.4253   72.127   3.5051   79.312   2.1594   84.720   2.0687 -5.408325 2.990351 
1 1 1  -29   14    5 f   34.342   2.0646   12.104   0.9789   9.7997   2.0459   14.217   1.8770   31.112   3.2881   37.571   2.4979 -6.459459 4.129262 
1 1 1  -29   14    6 o   76.497   1.5853   58.957   1.7108   55.308   3.4652   62.515   3.3792   74.136   2.3371   78.857   2.1426 -4.721725 3.170589 
1 1 1  -29   14    7 o   79.821   1.6387   64.269   1.8400   61.234   3.8400   67.062   3.5328   77.975   2.4623   81.667   2.1629 -3.692146 3.277406 
1 1 1  -29   14    8 o   65.475   1.6278   43.085   1.5019   44.390   3.1857   41.920   2.8416   66.394   2.3990   64.556   2.2009 1.838013 3.255646 
1 1 1  -29   14    9 o   69.016   1.7828   47.325   1.5037   50.304   4.4298   45.794   2.2764   70.484   3.1425   67.549   1.6849 2.934036 3.565679 
1 1 1  -29   14   10 o   51.308   2.3667   26.729   1.2581   26.690   4.5097   26.745   1.7449   50.999   4.4214   51.617   1.6902 -0.6181831 4.733459 
1 1 1  -29   14   11 o   40.640   2.4256   17.975   1.1573   13.262   3.1734   20.681   1.8217   35.931   4.4160   45.348   2.0086 -9.417732 4.851292 
1 1 1  -29   14   12 o   16.079   3.5865   2.5779   0.9292   1.4193   2.4607   3.2809   1.4930   14.620   5.7511   17.538   4.2867 -2.917763 7.172964 
1 1 1  -29   14   13 o   44.757   1.6474   19.816   1.0059   22.727   2.4730   17.821   1.6957   47.429   2.6070   42.085   2.0147 5.343456 3.294760 
1 1 1  -29   14   14 o   57.708   1.4785   33.287   1.1957   36.965   2.6604   30.284   2.1719   60.561   2.1964   54.855   1.9797 5.705502 2.956932 
1 1 1  -29   14   15 o   54.002   1.4978   29.656   1.1192   27.061   2.4576   31.826   2.0552   51.759   2.3741   56.246   1.8269 -4.487164 2.995673 
1 1 1  -29   14   16 o   23.901   3.1442   5.9543   1.0343   7.3114   2.3132   4.8568   1.8708   26.560   4.3546   21.242   4.5368 5.318533 6.288494 
1 1 1  -29   14   17 o   60.366   1.6096   36.906   1.3678   35.534   2.8539   38.170   2.6266   59.247   2.4085   61.485   2.1359 -2.237820 3.219138 
1 1 1  -29   14   18 o   47.144   1.6763   22.659   1.0847   21.439   2.4730   23.611   1.9323   45.920   2.6927   48.369   1.9974 -2.449451 3.352679 
1 1 1  -29   14   19 o   14.712   3.4873   2.0975   0.9022   3.0812   1.7142   1.0045   1.9046   16.829   4.8356   12.594   5.0262 4.234818 6.974686 
1 1 1  -29   14   20 o   43.822   1.7503   19.541   1.0736   19.443   2.3347   19.624   1.9876   43.659   2.6738   43.985   2.2594 -0.3267212 3.500583 
1 1 1  -29   14   21 o   62.025   1.6717   39.064   1.4279   39.343   3.2963   38.852   2.5190   62.091   2.6544   61.960   2.0328 0.1311951 3.343356 
1 1 1  -29   14   22 o   28.616   2.5938   8.5060   1.0243   11.572   2.2548   5.9535   1.8770   33.416   3.3739   23.816   3.9406 9.599495 5.187655 
1 1 1  -29   14   23 o   21.578   3.1099   5.1533   0.9299   6.6632   1.8340   3.6004   1.8862   25.245   3.6324   17.912   5.0489 7.333023 6.219773 
1 1 1  -29   14   24 o   54.134   1.7012   29.869   1.2543   30.487   2.9921   29.424   2.1596   54.436   2.7483   53.832   2.0059 0.6039658 3.402459 
1 1 1  -29   14   25 o   43.624   1.9916   19.959   1.1988   15.133   2.4023   24.766   2.3931   38.101   3.1526   49.148   2.4346 -11.04713 3.983179 
1 1 1  -29   14   26 o   13.963   3.6833   1.9055   0.9740   1.8493   1.8770   1.9661   2.0244   13.759   5.1141   14.168   5.3022 -0.4092722 7.366615 
1 1 1  -29   14   27 o   36.145   2.4429   13.913   1.2303   16.457   2.4545   11.357   2.4668   39.677   3.0931   32.613   3.7820 7.064175 4.885771 
1 1 1  -29   14   28 o   17.977   3.2773   3.6662   0.8782   5.6986   1.9415   1.9876   1.6036   22.345   4.5025   13.610   4.7634 8.734479 6.554567 
1 1 1  -29   14   29 o   21.522   3.9180   5.6943   1.2182   7.0318   2.4914   4.4145   2.3839   24.198   5.2934   18.847   5.7777 5.350945 7.835951 
1 1 1  -29   14   30 o   34.720   2.6318   13.154   1.2771   10.359   2.3624   16.444   2.7802   30.612   3.8586   38.828   3.5801 -8.216167 5.263618 
1 1 1  -29   14   31 o   22.743   3.2966   6.5071   1.1692   1.5360   2.4392   11.084   2.2456   13.533   5.5788   31.953   3.5140 -18.41933 6.593283 
1 1 1  -29   14   32 o   24.130   3.6579   7.3396   1.2762   10.816   2.6235   4.0458   2.4852   30.748   4.2661   17.512   5.9433 13.23615 7.315873 
1 1 1  -29   14   33 o   18.690   3.8383   4.4365   1.0622   3.1764   1.8432   6.1501   2.5068   15.867   5.1150   21.514   5.7242 -5.646602 7.676505 
1 1 1  -29   15    1 o   72.178   1.5219   52.250   1.5469   54.940   3.3116   49.892   2.9030   73.900   2.2406   70.456   2.0602 3.443810 3.043800 
1 1 1  -29   15    2 o   49.564   1.7049   24.540   1.1862   28.914   2.6051   20.883   2.1780   53.584   2.4308   45.545   2.3911 8.039795 3.409723 
1 1 1  -29   15    3 o   92.973   1.5884   87.005   2.0786   86.028   4.3868   87.884   3.9506   92.445   2.3727   93.501   2.1126 -1.055527 3.176886 
1 1 1  -29   15    4 o  127.310   1.6373  162.778   2.9424  150.156   5.6310  176.591   6.1624  122.155   2.3048  132.464   2.3261 -10.30919 3.274588 
1 1 1  -29   15    5 o   65.608   1.5324   43.066   1.4153   48.141   3.0566   38.689   2.6358   69.183   2.2091   62.033   2.1245 7.149273 3.064901 
1 1 1  -29   15    6 f  107.735   1.6136  116.789   2.4580  113.440   4.8599  120.216   4.9736  106.170   2.2887  109.299   2.2752 -3.129364 3.227209 
1 1 1  -29   15    7 o   69.960   1.5869   49.104   1.5558   51.149   3.4161   47.395   2.8570   71.262   2.3968   68.658   2.0806 2.604340 3.173897 
1 1 1  -29   15    8 o   56.212   2.2806   31.934   1.6327   32.379   4.4360   31.675   2.5835   56.336   3.9370   56.087   2.3031 0.2488747 4.561232 
1 1 1  -29   15    9 f   34.314   2.3875   11.884   1.0182   12.208   2.8877   11.707   1.5729   34.534   4.1810   34.093   2.3067 0.4402466 4.775069 
1 1 1  -29   15   10 o   65.490   2.1241   43.211   1.6422   44.083   5.0135   42.787   2.4422   65.728   3.8138   65.252   1.8714 0.4768219 4.248198 
1 1 1  -29   15   11 f   17.854   3.8661   3.1402   1.0769   0.5960   3.5697   4.2394   1.5421   15.680   6.6224   20.028   3.9914 -4.348257 7.732185 
1 1 1  -29   15   12 o   34.080   2.8299   11.359   1.1615   13.655   3.6157   10.273   1.7111   36.280   4.9830   31.879   2.6838 4.401775 5.659800 
1 1 1  -29   15   13 o   35.198   1.9545   12.524   0.9712   13.044   2.0306   12.048   1.8616   35.886   2.8292   34.510   2.6972 1.376400 3.908909 
1 1 1  -29   15   14 o  125.177   1.7214  157.089   3.0078  171.805   6.7983  145.413   5.3944  130.298   2.6088  120.056   2.2466 10.24147 3.442815 
1 1 1  -29   15   15 o   36.747   2.0227   13.999   1.0125   11.548   2.2241   16.048   1.8586   33.638   3.3060   39.857   2.3315 -6.218994 4.045441 
1 1 1  -29   15   16 o   65.998   1.6130   44.123   1.4855   42.839   3.2440   45.208   2.7402   65.043   2.4938   66.953   2.0464 -1.910187 3.225921 
1 1 1  -29   15   17 o   77.018   1.5860   60.021   1.7256   56.344   3.4283   63.747   3.4744   74.621   2.2972   79.416   2.1875 -4.794731 3.172091 
1 1 1  -29   15   18 o   42.500   1.7341   18.333   1.0412   18.819   2.0521   17.833   2.1135   43.089   2.3812   41.911   2.5215 1.178204 3.468164 
1 1 1  -29   15   19 f   37.487   1.9153   14.341   1.0143   14.709   1.9968   13.962   2.0613   37.997   2.6276   36.978   2.7872 1.019390 3.830509 
1 1 1  -29   15   20 o   53.854   1.8182   29.724   1.3607   27.703   2.9676   31.436   2.5129   52.040   2.8512   55.669   2.2570 -3.628605 3.636412 
1 1 1  -29   15   21 o   28.116   2.5837   8.2314   1.0260   7.7783   2.0521   8.6845   2.0521   27.310   3.7571   28.921   3.5477 -1.611629 5.167371 
1 1 1  -29   15   22 o   46.958   1.8004   22.232   1.1569   24.554   2.7924   20.589   1.9753   48.898   2.8554   45.018   2.1939 3.880089 3.600887 
1 1 1  -29   15   23 o   10.487   2.9588  -0.1062   0.7058   2.1504   1.7848  -1.5821   1.1674   14.476   5.0293   6.4982   3.1183 7.978025 5.917600 
1 1 1  -29   15   24 o   13.752   2.8479   1.4243   0.8126  -1.8616   1.9292   3.8154   1.4039   8.8338   4.1622   18.669   3.8881 -9.835445 5.695760 
1 1 1  -29   15   25 o   28.317   2.7442   8.6725   1.0496   6.4512   2.0152   11.087   2.1903   24.136   4.3321   32.499   3.3699 -8.363096 5.488445 
1 1 1  -29   15   26 o   12.372   3.5285   0.9569   0.9706   0.1321   1.8647   1.8524   2.0244   10.811   4.6816   13.932   5.2805 -3.120091 7.057006 
1 1 1  -29   15   27 o   39.403   2.0507   16.025   1.1301   18.020   2.5436   14.429   2.0337   41.498   3.0647   37.307   2.7256 4.191017 4.101391 
1 1 1  -29   15   28 o   13.520   3.8899   1.3936   1.1869   0.6973   2.5098   2.0183   2.2518   12.749   5.4742   14.291   5.5280 -1.542594 7.779865 
1 1 1  -29   15   29 o   24.901   2.7581   6.8342   0.9276   9.1115   2.0214   4.9029   1.7142   29.108   3.4722   20.693   4.2864 8.414909 5.516253 
1 1 1  -29   15   30 o   14.280   4.0042   2.0522   1.2179   1.4223   2.4607   2.6696   2.4115   13.346   5.5595   15.215   5.7643 -1.868944 8.008459 
1 1 1  -29   15   31 o   12.427   3.4641   1.4076   0.9016   1.8647   1.8586   0.9769   1.7510   13.308   5.0551   11.547   4.7377 1.761873 6.928203 
1 1 1  -29   15   32 o   30.302   3.0404   10.734   1.2260   8.4234   2.5344   12.899   2.3747   26.290   5.0004   34.314   3.4602 -8.023661 6.080843 
1 1 1  -29   15   33 o   19.512   4.0470   4.7811   1.3562   9.5416   3.1457   1.1735   2.3839   26.483   6.0665   12.541   5.3584 13.94204 8.094074 
1 1 1  -29   16    1 o   36.314   2.1249   13.331   1.0901   13.713   2.2548   12.973   2.1105   36.810   3.0628   35.818   2.9461 0.9914207 4.249731 
1 1 1  -29   16    2 o   41.960   1.8075   17.841   1.0554   16.838   2.3040   18.690   1.9476   40.828   2.8216   43.092   2.2599 -2.264748 3.615037 
1 1 1  -29   16    3 o   89.621   1.5457   81.164   1.9429   75.166   4.0704   86.643   3.7171   86.395   2.3557   92.847   2.0017 -6.451599 3.091313 
1 1 1  -29   16    4 o  111.661   1.5269  125.445   2.4099  119.925   4.7892  131.036   4.8507  109.177   2.1933  114.144   2.1248 -4.967117 3.053775 
1 1 1  -29   16    5 o   35.530   1.9912   12.734   0.9985   13.280   2.0951   12.236   1.9077   36.248   2.8900   34.812   2.7400 1.435913 3.982413 
1 1 1  -29   16    6 o   44.804   1.9030   20.399   1.1930   18.266   2.4883   22.364   2.2917   42.501   2.9274   47.108   2.4324 -4.607677 3.806070 
1 1 1  -29   16    7 o   56.552   1.6642   32.245   1.3217   31.832   2.8232   32.609   2.4852   56.182   2.5125   56.922   2.1830 -0.7404938 3.328411 
1 1 1  -29   16    8 o   36.211   2.6198   11.417   1.0621   19.274   3.9936   8.5709   1.4469   43.270   4.6147   29.152   2.4816 14.11808 5.239643 
1 1 1  -29   16    9 o   34.909   2.5123   11.925   0.9512   13.624   3.3577   11.253   1.3271   36.366   4.6165   33.452   1.9836 2.914280 5.024606 
1 1 1  -29   16   10 o   16.185   4.0173   2.3094   1.0146   1.5452   3.4836   2.6235   1.4316   16.630   6.7317   15.740   4.3861 0.8900166 8.034548 
1 1 1  -29   16   11 o   82.352   1.9577   69.154   1.8628   67.046   5.7631   70.161   2.7525   81.113   3.5525   83.592   1.6464 -2.478409 3.915456 
1 1 1  -29   16   12 o   89.603   1.9594   81.959   2.0654   79.233   6.2269   83.313   3.0904   88.139   3.5324   91.067   1.6968 -2.927460 3.918838 
1 1 1  -29   16   13 o  108.153   1.5957  118.007   2.4141  117.943   5.2746  118.060   4.4513  108.046   2.4409  108.260   2.0559 -0.2142792 3.191339 
1 1 1  -29   16   14 o   64.021   1.4869   41.308   1.3433   41.718   2.8017   40.931   2.5805   64.307   2.1784   63.736   2.0244 0.5710526 2.973768 
1 1 1  -29   16   15 o   71.672   1.6128   52.069   1.6158   49.785   3.4836   54.046   3.0136   70.133   2.4836   73.211   2.0582 -3.077538 3.225590 
1 1 1  -29   16   16 o   66.234   1.6383   44.290   1.5214   45.607   3.3208   43.177   2.8078   67.086   2.4750   65.381   2.1473 1.705017 3.276661 
1 1 1  -29   16   17 f   50.381   1.5409   25.695   1.0959   27.319   2.1842   24.060   2.1995   52.001   2.1002   48.762   2.2554 3.238605 3.081785 
1 1 1  -29   16   18 o   84.248   1.6460   72.194   1.9494   67.722   4.0550   76.333   3.7540   81.648   2.4832   86.848   2.1612 -5.200157 3.292021 
1 1 1  -29   16   19 o   58.179   1.5575   34.346   1.2793   36.013   2.5313   32.643   2.5866   59.635   2.1223   56.722   2.2801 2.913284 3.114974 
1 1 1  -29   16   20 o   8.2709   2.7627  -1.7112   0.8350  -1.5114   1.7879  -1.8862   1.5667   8.8181   4.1183   7.7237   3.6837 1.094447 5.525364 
1 1 1  -29   16   21 o   66.132   1.6606   44.071   1.5380   50.442   3.4468   38.938   2.7771   70.356   2.4495   61.908   2.2429 8.448158 3.321291 
1 1 1  -29   16   22 o   23.268   2.6170   5.6210   0.8241   7.6708   1.9200   4.0796   1.4438   27.121   3.5396   19.414   3.8556 7.707666 5.233982 
1 1 1  -29   16   23 o   19.539   3.1854   4.3410   0.8932   2.7003   2.0214   5.6402   1.6005   15.839   5.3600   23.239   3.4435 -7.400190 6.370841 
1 1 1  -29   16   24 o   53.263   1.9457   29.385   1.4318   28.265   3.2164   30.284   2.5805   52.134   3.0847   54.392   2.3721 -2.257980 3.891346 
1 1 1  -29   16   25 f   23.464   3.0571   6.1080   0.9775   4.0458   1.8493   8.4203   2.0736   18.770   4.8813   28.159   3.6820 -9.388977 6.114257 
1 1 1  -29   16   26 o   16.006   4.0413   2.7668   1.1633   3.4529   2.4207   2.1320   2.2395   17.297   5.8656   14.715   5.5608 2.582468 8.082565 
1 1 1  -29   16   27 o   50.266   1.8906   26.504   1.3192   22.782   2.7771   29.872   2.5129   46.648   2.9766   53.885   2.3317 -7.236759 3.781189 
1 1 1  -29   16   28 o   9.5536   3.0453  -1.0442   0.9314  -2.7249   1.9231   0.5345   1.8063   7.9836   3.8677   11.124   4.7050 -3.140134 6.090659 
1 1 1  -29   16   29 o   14.736   3.4641   2.4943   0.8515   3.0566   1.7633   1.9692   1.6466   16.012   4.9815   13.460   4.8152 2.551847 6.928263 
1 1 1  -29   16   30 o   22.131   4.2007   6.3150   1.3522   5.4282   2.6696   7.2253   2.7402   20.390   6.0870   23.871   5.7906 -3.481079 8.401332 
1 1 1  -29   16   31 o   13.961   3.9245   2.0273   1.1617   1.8371   2.3593   2.2118   2.2886   13.697   5.5416   14.225   5.5585 -0.5283079 7.848966 
1 1 1  -29   16   32 o   20.001   3.3777   4.8442   0.9430   3.7601   1.7295   6.1440   2.0736   17.481   4.8019   22.522   4.7515 -5.041121 6.755351 
1 1 1  -29   17    1 o   53.206   1.6921   28.293   1.2636   32.840   2.7894   24.527   2.3101   57.072   2.4437   49.339   2.3411 7.733074 3.384151 
1 1 1  -29   17    2 o   44.343   1.8861   19.928   1.1749   17.108   2.3286   22.800   2.3716   41.138   2.8302   47.549   2.4938 -6.410801 3.772176 
1 1 1  -29   17    3 o   98.237   1.5696   97.011   2.1767   93.149   4.1656  101.238   4.5588   96.208   2.1649  100.266   2.2734 -4.057602 3.139279 
1 1 1  -29   17    4 o   30.805   2.4236   9.6263   1.0543   10.340   2.1965   8.9672   2.0275   31.900   3.4428   29.711   3.4121 2.189375 4.847165 
1 1 1  -29   17    5 o   74.805   1.6610   56.288   1.7288   57.293   3.8799   55.480   3.1181   75.350   2.5746   74.261   2.0994 1.089165 3.322069 
1 1 1  -29   17    6 o   44.867   1.8654   20.624   1.1585   16.251   2.3593   24.843   2.2764   40.072   2.9438   49.662   2.2918 -9.590321 3.730787 
1 1 1  -29   17    7 f   54.372   1.6978   29.712   1.2846   30.689   2.8938   28.932   2.3101   55.130   2.6245   53.613   2.1545 1.517227 3.395566 
1 1 1  -29   17    8 o   35.830   1.8698   12.005   0.8055   16.162   2.5989   10.138   1.1674   39.898   3.2569   31.762   1.8376 8.135656 3.739592 
1 1 1  -29   17    9 o   56.757   2.3344   32.097   1.3865   34.225   5.0104   31.282   1.9169   57.706   4.3414   55.809   1.7174 1.896465 4.668716 
1 1 1  -29   17   10 o   82.352   2.0441   67.692   1.8722   71.258   6.2515   66.168   2.6726   83.527   3.7422   81.176   1.6462 2.351257 4.088281 
1 1 1  -29   17   11 o  108.957   2.1103  116.874   2.6607  130.612   8.5862  110.706   3.8554  112.981   3.7998  104.932   1.8371 8.049019 4.220622 
1 1 1  -29   17   12 o   30.193   3.5762   9.0839   1.1047   11.179   4.0827   8.3067   1.5145   31.737   6.6461   28.649   2.6432 3.088066 7.152459 
1 1 1  -29   17   13 o   58.607   1.5897   34.978   1.2993   30.536   2.7156   39.054   2.4914   54.950   2.4710   62.264   2.0007 -7.313572 3.179393 
1 1 1  -29   17   14 o   60.912   1.5720   37.441   1.3524   38.056   2.8017   36.867   2.6143   61.379   2.2823   60.444   2.1626 0.9353676 3.144100 
1 1 1  -29   17   15 o   14.151   3.6232   1.7601   0.9303   2.5252   2.0890   1.1459   1.6773   15.889   5.4486   12.414   4.7774 3.475361 7.246395 
1 1 1  -29   17   16 o   74.194   1.5447   55.249   1.5964   59.704   3.6280   51.748   2.8508   76.778   2.3627   71.611   1.9905 5.167015 3.089389 
1 1 1  -29   17   17 o   68.840   1.5350   47.954   1.4936   46.934   3.0136   48.955   2.9614   68.099   2.2127   69.581   2.1280 -1.482124 3.069924 
1 1 1  -29   17   18 o   25.208   2.8497   7.0673   0.9266   3.6741   1.8186   10.592   1.8893   18.250   4.8846   32.165   2.9368 -13.91526 5.699490 
1 1 1  -29   17   19 o   52.158   1.7960   27.880   1.3037   25.743   2.8170   29.722   2.4269   50.181   2.8068   54.134   2.2416 -3.952480 3.592064 
1 1 1  -29   17   20 o   46.003   1.8249   21.848   1.1467   19.747   2.5989   23.507   2.0521   43.854   2.9631   48.152   2.1309 -4.297672 3.649771 
1 1 1  -29   17   21 f   28.803   2.0849   8.5605   0.8227   8.3374   1.9016   8.7306   1.4500   28.353   3.3534   29.253   2.4784 -0.8994160 4.169825 
1 1 1  -29   17   22 o   25.209   2.2713   6.4904   0.7987   8.0947   1.8217   5.2378   1.4223   27.928   3.2614   22.490   3.1621 5.438206 4.542669 
1 1 1  -29   17   23 o   20.107   3.2478   4.7481   0.9323   2.4699   2.2764   6.3283   1.5790   15.553   5.6518   24.662   3.2013 -9.108967 6.495520 
1 1 1  -29   17   24 o   18.440   3.6735   3.9344   1.0163   4.6019   1.9077   3.1734   2.1750   20.108   4.8027   16.772   5.5599 3.335920 7.347003 
1 1 1  -29   17   25 o   13.650   3.8209   1.4961   1.1038   0.8909   2.5068   1.9722   1.9722   13.197   5.5604   14.102   5.2421 -0.9050741 7.641855 
1 1 1  -29   17   26 f   12.441   3.6032   0.9713   1.0130   0.6666   2.1074   1.2534   1.9507   12.128   5.1036   12.754   5.0877 -0.6258450 7.206387 
1 1 1  -29   17   27 o   12.609   3.7351   0.9516   1.0079   1.8248   2.8355   0.4700   1.5636   14.729   6.0337   10.490   4.4042 4.239073 7.470120 
1 1 1  -29   17   28 o   20.305   3.5743   4.9643   1.0302   5.6525   1.9354   4.1810   2.2026   22.138   4.5275   18.473   5.5320 3.664553 7.148544 
1 1 1  -29   17   29 f   20.800   3.7215   5.4202   1.1796   2.9245   2.3531   7.9288   2.3654   15.669   5.7412   25.932   4.7368 -10.26269 7.443084 
1 1 1  -29   17   30 o   13.687   3.2640   1.6505   0.8863   3.8861   1.8248  -0.4608   1.7234   17.926   4.9358   9.4482   4.2722 8.477875 6.527937 
1 1 1  -29   17   31 o   24.595   3.6483   7.4741   1.2293   6.8383   2.4238   8.1285   2.4945   23.362   5.3071   25.829   5.0075 -2.467394 7.296595 
1 1 1  -29   17   32 o   19.085   4.0279   4.8472   1.2623   6.7891   2.4883   2.8477   2.5620   22.935   5.4897   15.235   5.8959 7.699881 8.055898 
1 1 1  -29   18    1 o   61.278   1.7540   37.898   1.4869   37.749   3.3761   38.016   2.6573   61.105   2.7625   61.451   2.1621 -0.3453560 3.508046 
1 1 1  -29   18    2 o   88.469   1.5953   79.167   1.9815   73.101   4.1226   84.781   3.8154   85.143   2.4210   91.794   2.0783 -6.650322 3.190665 
1 1 1  -29   18    3 f   59.698   1.7266   35.997   1.4545   33.688   2.9338   38.268   2.8846   57.776   2.5389   61.621   2.3406 -3.844776 3.453187 
1 1 1  -29   18    4 o   37.606   2.1386   14.315   1.1358   14.712   2.3593   13.947   2.1903   38.096   3.0965   37.115   2.9507 0.9805336 4.277279 
1 1 1  -29   18    5 o   42.850   1.9669   18.868   1.1638   14.678   2.3747   22.896   2.2825   38.046   3.1207   47.653   2.3949 -9.606812 3.933760 
1 1 1  -29   18    6 o   39.727   2.1195   16.059   1.1815   14.816   2.4637   17.203   2.2702   38.204   3.2244   41.250   2.7517 -3.046021 4.238973 
1 1 1  -29   18    7 o   15.573   3.8349   1.5784   1.2226  -1.9446   3.2164   3.7386   1.9722   12.474   5.7044   18.672   5.1271 -6.198137 7.669879 
1 1 1  -29   18    8 o  104.965   2.2063  106.100   2.4675  125.909   9.0132   98.633   3.3976  110.836   4.0660   99.095   1.7143 11.74144 4.412652 
1 1 1  -29   18    9 o   27.213   3.6310   8.2296   1.0439   6.8628   3.4867   8.8136   1.4899   24.885   6.8101   29.542   2.5217 -4.656797 7.261979 
1 1 1  -29   18   10 o   51.216   1.9530   25.878   1.1482   28.474   3.7294   24.723   1.6589   52.824   3.5301   49.609   1.6720 3.214668 3.905988 
1 1 1  -29   18   11 o   84.238   2.1796   68.683   1.9173   80.434   7.1455   64.374   2.6204   88.430   4.0402   80.046   1.6368 8.384224 4.359166 
1 1 1  -29   18   12 o   83.103   1.9241   68.639   1.9550   74.573   5.7876   65.612   2.9522   85.454   3.3864   80.752   1.8279 4.701897 3.848272 
1 1 1  -29   18   13 o   72.025   1.4702   51.607   1.4646   58.248   3.4468   46.701   2.5467   75.942   2.2693   68.107   1.8696 7.834854 2.940305 
1 1 1  -29   18   14 f   45.614   1.6910   21.211   1.0771   19.010   2.2671   23.203   2.0521   43.290   2.6186   47.939   2.1403 -4.649841 3.381980 
1 1 1  -29   18   15 o   81.048   1.4334   66.151   1.6332   68.675   3.5236   63.971   3.0443   82.443   2.1370   79.652   1.9110 2.791214 2.866821 
1 1 1  -29   18   16 o   65.505   1.5553   42.837   1.3855   47.008   3.3946   39.961   2.3409   68.056   2.4939   62.954   1.8592 5.102219 3.110690 
1 1 1  -29   18   17 o   17.887   3.3669   3.5279   0.9119   2.1135   1.9446   4.7770   1.7172   14.751   5.2372   21.024   4.2327 -6.272471 6.733810 
1 1 1  -29   18   18 o   93.534   1.6860   88.944   2.2246   87.352   4.6080   90.430   4.3008   92.660   2.4865   94.408   2.2778 -1.748337 3.372075 
1 1 1  -29   18   19 o   77.959   1.5953   61.698   1.7457   61.532   3.7509   61.842   3.2655   77.780   2.4112   78.139   2.0896 -0.3597412 3.190665 
1 1 1  -29   18   20 o   11.581   3.2387   0.8823   0.7845   0.5161   1.8033   1.1643   1.3885   11.444   4.7628   11.718   4.3900 -0.2734966 6.477383 
1 1 1  -29   18   21 o   21.325   2.6286   4.7596   0.7678   5.9105   1.7418   3.8523   1.3732   23.771   3.6638   18.879   3.7703 4.891909 5.257220 
1 1 1  -29   18   22 o   6.4864   2.2402  -2.3457   0.6619  -1.6435   1.1213  -3.3577   1.6159   6.2396   3.0092   6.7333   3.3194 -0.4937100 4.480412 
1 1 1  -29   18   23 o   21.842   3.3201   5.1820   0.9492   6.6048   2.4453   4.2793   1.5514   23.982   5.2426   19.703   4.0751 4.279224 6.640188 
1 1 1  -29   18   24 o   40.119   1.7737   16.604   0.9862   16.067   2.1995   17.040   1.7879   39.397   2.7916   40.841   2.1889 -1.444416 3.547378 
1 1 1  -29   18   25 o   22.440   3.6722   5.8205   1.1336   6.5280   2.5098   5.2378   2.0675   23.563   5.4331   21.316   4.9417 2.246588 7.344350 
1 1 1  -29   18   26 o   7.2543   2.4794  -2.3335   0.7759  -2.9798   1.4899  -1.6312   1.6189   6.5027   3.2025   8.0059   3.7860 -1.503229 4.958808 
1 1 1  -29   18   27 o   33.355   2.3724   11.673   1.1029   14.414   2.5375   9.5662   1.9507   36.699   3.4572   30.012   3.2499 6.686728 4.744868 
1 1 1  -29   18   28 o   55.242   1.9887   31.846   1.5449   28.106   2.8570   36.250   3.3638   51.782   2.7586   58.702   2.8652 -6.919411 3.977364 
1 1 1  -29   18   29 o   9.4557   3.0315  -0.5034   0.8670  -0.9492   2.0337  -0.1720   1.5114   9.6930   4.4746   9.2184   4.0913 0.4746304 6.063043 
1 1 1  -29   18   30 o   22.350   3.5452   5.9816   1.0615   6.8936   2.5682   5.3391   1.8094   23.342   5.5708   21.358   4.3865 1.983433 7.090496 
1 1 1  -29   18   31 o   15.575   3.8381   2.9967   1.0306   2.7986   1.8770   3.2379   2.2856   15.139   5.1650   16.011   5.6785 -0.8718815 7.676127 
1 1 1  -29   18   32 o   20.664   5.8379   0.0000   0.0000  ?   ?    5.8091   2.5190  ?   ?    20.664   5.8379      ?      ? 
1 1 1  -29   19    1 o   40.441   1.9674   16.482   1.1213   18.229   2.3962   14.945   2.1074   42.441   2.8229   38.442   2.7410 3.999447 3.934736 
1 1 1  -29   19    2 o   37.081   2.1088   14.018   1.0959   12.405   2.2518   15.547   2.1350   34.950   3.2215   39.213   2.7224 -4.263374 4.217696 
1 1 1  -29   19    3 o   68.961   1.5085   47.785   1.4598   49.195   3.1734   46.584   2.7034   69.870   2.2709   68.052   1.9862 1.818436 3.016974 
1 1 1  -29   19    4 o   61.186   1.6343   37.659   1.4116   40.455   2.9614   35.113   2.6972   63.346   2.3375   59.026   2.2848 4.319828 3.268647 
1 1 1  -29   19    5 o   48.412   1.6239   23.493   1.1045   25.697   2.4177   21.639   2.0337   50.475   2.3949   46.350   2.1938 4.124611 3.247850 
1 1 1  -29   19    6 o   49.156   1.8254   24.510   1.2607   22.423   2.5989   26.478   2.4484   47.079   2.7602   51.233   2.3895 -4.154236 3.650761 
1 1 1  -29   19    7 o   74.284   2.1746   53.639   1.7195   61.796   6.2331   50.531   2.3747   77.637   4.0142   70.930   1.6739 6.707367 4.349270 
1 1 1  -29   19    8 f   14.347   3.2006   1.7386   0.8644  -0.6881   2.1750   3.3393   1.4346   11.005   4.8936   17.690   4.1266 -6.684791 6.401232 
1 1 1  -29   19    9 o   29.079   3.3299   8.2071   0.9964   10.740   3.7202   7.2806   1.3609   31.321   6.1582   26.836   2.5356 4.484781 6.659778 
1 1 1  -29   19   10 o   74.906   2.1744   56.110   1.7165   59.311   6.1317   54.866   2.3839   75.912   4.0387   73.899   1.6129 2.012840 4.348841 
1 1 1  -29   19   11 o   59.261   2.0355   34.164   1.3183   39.527   4.6295   32.029   1.8432   62.069   3.7293   56.453   1.6325 5.615993 4.070951 
1 1 1  -29   19   12 o   36.119   2.8577   12.341   1.0855   16.309   4.1380   10.930   1.4715   39.337   5.2597   32.901   2.2363 6.436226 5.715329 
1 1 1  -29   19   13 o   45.893   1.5733   21.693   0.9926   16.426   2.0275   26.745   1.9446   40.262   2.5179   51.523   1.8871 -11.26122 3.146578 
1 1 1  -29   19   14 o   42.524   1.8834   18.167   1.0827   19.590   2.6757   17.200   1.8186   43.801   3.0544   41.247   2.2046 2.554100 3.766877 
1 1 1  -29   19   15 o   22.878   3.2068   6.0640   0.9686   3.2532   2.2641   8.1654   1.6927   17.481   5.6723   28.276   2.9931 -10.79494 6.413540 
1 1 1  -29   19   16 o   29.086   2.4704   8.6299   0.9688   9.3143   2.4054   8.1684   1.6220   29.893   4.0233   28.278   2.8680 1.615170 4.940876 
1 1 1  -29   19   17 o   15.088   3.4147   2.3709   0.8417   3.0536   1.6927   1.6957   1.6742   16.709   4.8065   13.466   4.8516 3.242893 6.829407 
1 1 1  -29   19   18 o   36.639   1.9633   13.703   1.0160   14.457   2.1166   13.007   1.9538   37.596   2.8149   35.683   2.7377 1.913712 3.926698 
1 1 1  -29   19   19 o   10.701   3.3007  -0.2988   0.8975   0.9769   2.2641  -1.1366   1.4868   13.198   5.3967   8.2036   3.8019 4.994902 6.601390 
1 1 1  -29   19   20 o   29.739   2.8332   9.6617   1.0749   8.0671   2.5436   10.829   1.8616   27.013   4.8875   32.465   2.8672 -5.451340 5.666382 
1 1 1  -29   19   21 o   33.416   2.1373   11.533   1.0098   11.483   2.0398   11.581   1.9999   33.332   3.0598   33.501   2.9848 -0.1687355 4.274562 
1 1 1  -29   19   22 o   38.166   2.1313   15.062   1.1467   15.762   2.4330   14.438   2.1688   38.954   3.1229   37.378   2.9012 1.576302 4.262615 
1 1 1  -29   19   23 o   15.302   3.4490   2.5483   0.8663   1.7111   1.7295   3.3884   1.7357   13.343   4.9188   17.261   4.8360 -3.918470 6.897943 
1 1 1  -29   19   24 o   19.384   3.5503   4.2213   1.0924   1.5053   2.0459   7.3329   2.3439   13.345   5.2458   25.423   4.7854 -12.07864 7.100616 
1 1 1  -29   19   25 o   30.613   2.7467   9.9863   1.1768   10.783   2.6173   9.3358   2.1381   31.574   4.1448   29.653   3.6052 1.921173 5.493347 
1 1 1  -29   19   26 o   34.528   2.5437   12.777   1.2419   12.549   2.4883   13.004   2.4791   34.194   3.6385   34.862   3.5556 -0.6675682 5.087390 
1 1 1  -29   19   27 o   39.007   2.3960   16.473   1.2370   15.068   2.9952   17.461   2.1074   37.035   4.0437   40.978   2.5714 -3.942699 4.792031 
1 1 1  -29   19   28 o   13.314   3.3925   1.4030   0.8452  -0.2150   1.3763   3.9782   2.1903   8.7829   3.9003   17.845   5.5520 -9.062519 6.785008 
1 1 1  -29   19   29 o   9.0762   2.8982  -0.4595   0.7872  -0.2335   1.4008  -0.7496   1.7971   8.8297   3.9267   9.3227   4.2636 -0.4930038 5.796349 
1 1 1  -29   19   30 o   16.930   4.0850   3.6228   1.1670   4.8445   2.6296   2.6481   2.0982   18.965   6.1091   14.896   5.4249 4.068965 8.170044 
1 1 1  -29   19   31 o   9.5848   3.0671  -1.0003   0.9258   0.9861   2.0214  -2.6788   1.7080   11.909   5.0042   7.2609   3.5478 4.647678 6.134221 
1 1 1  -29   20    1 o   45.492   1.9676   20.704   1.2501   24.041   2.8447   18.088   2.2303   48.694   2.9210   42.290   2.6369 6.403465 3.935117 
1 1 1  -29   20    2 f   33.410   2.1803   11.463   0.9962   10.393   2.2548   12.309   1.7848   31.918   3.5323   34.901   2.5570 -2.983402 4.360608 
1 1 1  -29   20    3 o   25.244   2.9203   6.6444   1.0182   6.9919   2.0122   6.2884   2.0613   26.133   3.8498   24.355   4.3922 1.777664 5.840643 
1 1 1  -29   20    4 o   33.748   2.2624   11.577   1.0778   11.557   2.2303   11.597   2.0859   33.699   3.3091   33.796   3.0860 -0.9637070E-01 4.524766 
1 1 1  -29   20    5 o   50.265   1.9390   25.441   1.3660   27.347   3.0198   23.866   2.4945   51.937   2.9071   48.593   2.5667 3.344681 3.878060 
1 1 1  -29   20    6 o   14.709   3.4331   1.6639   0.9893  -0.7926   2.1965   3.6772   1.8002   10.939   4.8893   18.480   4.8207 -7.540738 6.866214 
1 1 1  -29   20    7 o   35.046   2.3820   13.499   0.9546   9.8058   2.6972   15.523   1.4776   30.811   4.3770   39.280   1.8809 -8.468529 4.764019 
1 1 1  -29   20    8 o   49.791   2.2839   23.861   1.1601   28.499   4.4698   22.235   1.5667   52.545   4.2533   47.038   1.6654 5.506580 4.567706 
1 1 1  -29   20    9 o   15.750   3.8908   2.2053   1.0208   0.8724   3.2563   2.8140   1.4868   15.284   6.3830   16.217   4.4511 -0.9334278 7.781690 
1 1 1  -29   20   10 o   79.357   2.3815   60.985   1.9733   72.432   7.3759   56.804   2.6941   83.574   4.4128   75.139   1.7928 8.434616 4.763040 
1 1 1  -29   20   11 o   62.018   1.8468   37.040   1.3955   45.561   4.3069   32.956   2.0644   66.813   3.2231   57.223   1.8038 9.590050 3.693538 
1 1 1  -29   20   12 o   41.617   2.5477   18.201   1.0354   16.917   3.8738   18.669   1.4131   40.149   4.8243   43.084   1.6400 -2.934902 5.095375 
1 1 1  -29   20   13 o   44.944   1.7093   20.552   1.0745   19.384   2.2979   21.578   2.0183   43.686   2.6300   46.203   2.1842 -2.516247 3.418673 
1 1 1  -29   20   14 o   40.336   1.6983   16.555   0.9602   15.572   2.0306   17.437   1.8217   39.151   2.5933   41.521   2.1937 -2.370567 3.396696 
1 1 1  -29   20   15 o   54.564   1.7566   30.400   1.3163   29.086   3.0075   31.423   2.3409   53.387   2.8167   55.740   2.0998 -2.353233 3.513246 
1 1 1  -29   20   16 o   43.805   1.8486   19.660   1.0976   18.896   2.5958   20.220   1.9016   42.925   3.0237   44.685   2.1277 -1.759998 3.697292 
1 1 1  -29   20   17 o   30.315   2.0328   9.4426   0.8643   8.8197   1.8155   10.009   1.6497   29.301   3.0981   31.329   2.6328 -2.028183 4.065673 
1 1 1  -29   20   18 o   60.345   1.6351   36.753   1.3668   39.208   3.1549   34.876   2.4115   62.009   2.5440   58.681   2.0548 3.328171 3.270142 
1 1 1  -29   20   19 o   67.953   1.6755   46.892   1.5985   48.940   3.4775   45.149   2.9583   69.247   2.5109   66.659   2.2190 2.588425 3.350936 
1 1 1  -29   20   20 o   11.802   3.4119   0.7750   0.8192   1.2902   2.2917   0.4884   1.2749   13.658   5.4882   9.9457   4.0553 3.712068 6.823884 
1 1 1  -29   20   21 f   15.678   3.5645   2.6872   0.9017   2.9798   1.7541   2.3777   1.8555   16.351   4.9449   15.005   5.1354 1.346468 7.129063 
1 1 1  -29   20   22 o   12.957   3.5570   1.2302   0.9730   0.1382   2.2610   2.0552   1.7080   11.839   5.1413   14.075   4.9171 -2.236136 7.114076 
1 1 1  -29   20   23 o   9.8375   3.0141  -0.6699   0.7974  -2.1504   1.3701   1.3916   1.9077   6.7159   3.2570   12.959   5.0726 -6.243194 6.028185 
1 1 1  -29   20   24 o   27.442   3.0717   8.5804   1.0991   5.7569   2.2794   11.210   2.1228   22.217   5.2139   32.667   3.2491 -10.44960 6.143355 
1 1 1  -29   20   25 o   47.886   1.9260   23.565   1.2929   20.186   2.3470   27.709   2.8785   44.143   2.6584   51.630   2.7876 -7.486877 3.851989 
1 1 1  -29   20   26 o   27.643   3.0815   8.4754   1.2023   9.2897   2.5037   7.7230   2.3132   28.939   4.3258   26.347   4.3898 2.591574 6.163045 
1 1 1  -29   20   27 o   35.459   2.1627   13.314   1.0836   13.763   2.1504   12.859   2.1842   36.112   2.9774   34.806   3.1376 1.305756 4.325450 
1 1 1  -29   20   28 o   18.740   4.2623   4.5486   1.2813   5.6402   2.7955   3.6250   2.3654   20.536   6.2489   16.943   5.7983 3.593164 8.524583 
1 1 1  -29   20   29 o   16.668   3.4843   3.1041   0.9573   5.7846   2.2088   1.0537   1.6896   21.735   5.1530   11.601   4.6913 10.13405 6.968560 
1 1 1  -29   20   30 o   15.775   3.9117   2.4701   1.1912   6.0242   2.8047  -0.1536   2.0705   21.008   6.2326   10.542   4.7287 10.46573 7.823430 
1 1 1  -29   20   31 o   6.9805   3.4211   0.0000   0.0000  ?   ?   -2.6788   1.6189  ?   ?    6.9805   3.4211      ?      ? 
1 1 1  -29   21    1 o   73.313   1.7097   54.386   1.7639   52.955   3.7048   55.686   3.3669   72.345   2.5605   74.281   2.2663 -1.935860 3.419448 
1 1 1  -29   21    2 o   34.976   2.2636   12.748   1.0659   10.626   2.4207   14.417   1.9046   32.195   3.7595   37.756   2.5223 -5.561192 4.527179 
1 1 1  -29   21    3 o   30.825   2.3624   9.9494   0.9875   6.8874   1.9968   12.945   1.9538   25.905   3.8541   35.744   2.7330 -9.838766 4.724749 
1 1 1  -29   21    4 o   76.024   1.7550   58.565   1.8466   57.268   4.1595   59.600   3.3208   75.166   2.7669   76.883   2.1597 -1.716896 3.509951 
1 1 1  -29   21    5 o   56.213   1.8658   32.094   1.4726   30.373   3.0966   33.654   2.8078   54.719   2.8295   57.706   2.4329 -2.986401 3.731606 
1 1 1  -29   21    6 o   43.653   2.4556   17.546   1.0238   23.762   4.4114   15.667   1.3332   47.827   4.6118   39.479   1.6885 8.347916 4.911200 
1 1 1  -29   21    7 o   44.890   2.1749   19.543   1.0895   23.108   3.7478   18.082   1.5360   47.387   3.9545   42.394   1.8116 4.993214 4.349718 
1 1 1  -29   21    8 o   21.152   3.9274   4.1547   0.8977   6.9335   3.6372   3.2440   1.1919   24.795   7.0182   17.510   3.5274 7.285118 7.854760 
1 1 1  -29   21    9 o   13.161   3.2512   1.2089   0.8237  -1.2933   2.5375   2.4115   1.2196   11.293   5.1343   15.029   3.9899 -3.735409 6.502342 
1 1 1  -29   21   10 o   50.406   2.2522   25.405   1.2505   27.310   4.2455   24.610   1.7725   51.367   4.1325   49.446   1.7924 1.921429 4.504495 
1 1 1  -29   21   11 o   18.201   3.5513   3.5408   0.8793   3.2901   2.5713   3.6710   1.3363   17.828   6.0453   18.574   3.7286 -0.7461109 7.102658 
1 1 1  -29   21   12 o   66.377   2.3849   44.864   1.6338   45.966   5.9105   44.443   2.2579   66.307   4.4569   66.446   1.6991 -0.1388321 4.769800 
1 1 1  -29   21   13 o   48.297   1.6294   23.239   1.0919   27.279   2.5590   20.232   1.9046   51.855   2.4674   44.739   2.1286 7.115459 3.258717 
1 1 1  -29   21   14 o   25.526   2.3052   6.8305   0.7934   5.8214   1.8094   7.6186   1.4131   23.685   3.8197   27.367   2.5818 -3.681936 4.610446 
1 1 1  -29   21   15 o   17.919   2.8927   3.5108   0.7750   1.6097   1.5974   5.3023   1.5053   13.157   4.7392   22.681   3.3183 -9.524185 5.785403 
1 1 1  -29   21   16 o   28.623   2.3578   8.5483   0.9251   7.6708   2.0675   9.2590   1.6742   27.145   3.8082   30.101   2.7810 -2.956163 4.715545 
1 1 1  -29   21   17 o   50.776   1.6027   26.007   1.1199   27.476   2.6296   24.917   1.9507   51.921   2.5323   49.631   1.9652 2.290569 3.205438 
1 1 1  -29   21   18 o   31.422   2.1130   10.064   0.9273   12.724   2.0552   7.8766   1.6896   35.192   2.9200   27.653   3.0550 7.538429 4.225993 
1 1 1  -29   21   19 o   17.136   2.9527   3.2814   0.7706   1.4623   1.8033   4.6387   1.3455   13.097   4.9780   21.175   3.1771 -8.078115 5.905479 
1 1 1  -29   21   20 o   23.092   3.5420   5.9212   1.1047   6.9366   2.5682   5.1548   1.9384   24.675   5.3544   21.509   4.6383 3.165316 7.084030 
1 1 1  -29   21   21 o   19.932   2.9940   4.4917   0.8555   2.2917   1.7295   6.6447   1.6927   14.659   4.9580   25.205   3.3578 -10.54582 5.988048 
1 1 1  -29   21   22 o   23.422   3.1288   6.0123   0.9854   7.3482   2.2641   4.9828   1.7449   25.661   4.5761   21.184   4.2682 4.476191 6.257625 
1 1 1  -29   21   23 o   8.3167   2.7176  -1.0252   0.7562  -0.7465   1.4838  -1.3148   1.5421   8.5484   3.8970   8.0851   3.7888 0.4633055 5.435274 
1 1 1  -29   21   24 o   15.521   3.5411   2.6392   0.8633   2.1780   2.4084   2.8969   1.3455   14.970   5.7346   16.072   4.1562 -1.101470 7.082298 
1 1 1  -29   21   25 o   45.151   1.9831   21.351   1.2561   19.965   2.6327   22.616   2.4023   43.594   3.0195   46.708   2.5716 -3.113819 3.966213 
1 1 1  -29   21   26 o   26.179   3.4491   7.9205   1.2325   7.9288   2.7095   7.9135   2.2610   25.629   5.4495   26.729   4.2294 -1.100185 6.898195 
1 1 1  -29   21   27 o   33.210   2.5801   12.030   1.2085   12.660   2.3808   11.382   2.4545   34.217   3.4789   32.203   3.8110 2.014141 5.160126 
1 1 1  -29   21   28 o   13.217   3.3403   0.8716   0.7923   4.8415   2.4392  -1.0383   1.1735   19.450   5.8209   6.9839   3.2786 12.46601 6.680681 
1 1 1  -29   21   29 o   12.746   3.3201   1.5408   0.8383   0.3441   1.6005   2.8570   1.7603   10.160   4.3674   15.332   5.0018 -5.171894 6.640195 
1 1 1  -29   21   30 o   10.437   3.2369  -0.2282   0.9490   1.4070   2.0552  -1.6312   1.7633   12.623   5.1482   8.2509   3.9251 4.371739 6.473812 
1 1 1  -29   22    1 o   44.466   2.0129   20.016   1.2609   21.378   2.7003   18.822   2.3654   45.857   2.9443   43.074   2.7458 2.782612 4.025896 
1 1 1  -29   22    2 o   67.391   1.6130   46.036   1.4956   44.559   3.4161   47.186   2.6604   66.336   2.5748   68.447   1.9434 -2.110771 3.225902 
1 1 1  -29   22    3 o   14.039   3.4439   1.8867   0.8348   1.9569   1.5636   1.8063   1.7910   14.045   4.7142   14.033   5.0217 0.1171207E-01 6.887763 
1 1 1  -29   22    4 o   35.665   2.1002   13.203   1.0229   9.2344   2.0306   17.231   2.0613   30.064   3.3771   41.266   2.4976 -11.20207 4.200339 
1 1 1  -29   22    5 o   70.185   1.8632   50.044   1.8423   45.727   3.7202   54.279   3.6495   67.130   2.7709   73.240   2.4915 -6.110542 3.726301 
1 1 1  -29   22    6 o   40.636   2.3884   15.605   1.0298   20.103   3.8646   13.971   1.4039   44.021   4.3895   37.250   1.8844 6.770760 4.776865 
1 1 1  -29   22    7 o   15.433   4.2016   1.3086   0.9161   4.9920   3.9260   0.1874   1.1950   21.657   7.4653   9.2096   3.8578 12.44731 8.403196 
1 1 1  -29   22    8 o   20.857   3.7475   4.7876   0.9430   3.3853   3.4376   5.3176   1.2995   18.842   6.9357   22.871   2.8408 -4.028616 7.494970 
1 1 1  -29   22    9 o   19.843   4.2186   3.4989   0.9868   7.3636   3.8738   2.1780   1.3240   25.323   7.2671   14.364   4.2865 10.95829 8.437104 
1 1 1  -29   22   10 o   30.565   2.7916   9.3811   1.0294   10.623   3.1334   8.7736   1.5329   31.734   4.9370   29.396   2.6073 2.337999 5.583193 
1 1 1  -29   22   11 o   24.067   3.8054   6.3644   0.9947   5.8737   3.5881   6.5526   1.3763   22.752   7.1115   25.382   2.7111 -2.629978 7.610723 
1 1 1  -29   22   12 f   23.256   3.3240   6.7041   0.9410   2.9061   2.7126   8.7214   1.4408   17.194   6.1774   29.318   2.4571 -12.12461 6.648089 
1 1 1  -29   22   13 o   38.407   1.8497   14.644   0.9531   17.093   2.4484   13.084   1.5606   40.865   2.9957   35.950   2.1705 4.914867 3.699390 
1 1 1  -29   22   14 o   38.694   1.7680   15.264   0.9453   14.982   2.1412   15.486   1.6927   38.291   2.7959   39.097   2.1647 -0.8060226 3.535953 
1 1 1  -29   22   15 o   12.741   2.8660   1.1395   0.6883  -0.6021   1.2257   3.3700   1.5698   7.9441   3.5969   17.538   4.4630 -9.594398 5.732028 
1 1 1  -29   22   16 o   22.683   3.3424   5.6520   1.0088   5.1548   2.4515   5.9996   1.7142   21.321   5.6551   24.044   3.5647 -2.722778 6.684798 
1 1 1  -29   22   17 o   18.681   3.4190   3.9371   0.9337   2.7679   2.1012   4.8722   1.6804   16.162   5.4649   21.199   4.1100 -5.036598 6.837926 
1 1 1  -29   22   18 o   58.734   1.5660   35.030   1.2994   36.655   2.6941   33.515   2.5098   60.035   2.2438   57.432   2.1851 2.603825 3.131942 
1 1 1  -29   22   19 o   25.571   3.0576   7.0212   1.0024   7.3298   2.5620   6.8229   1.6466   25.493   5.2051   25.649   3.2098 -0.1561775 6.115214 
1 1 1  -29   22   20 o   13.342   3.5717   1.5078   0.8460   2.4760   2.3624   0.9677   1.3179   15.649   5.7507   11.034   4.2375 4.615750 7.143316 
1 1 1  -29   22   21 o   29.665   2.1017   9.0883   0.8698   11.560   1.8924   6.9857   1.6097   33.430   2.8303   25.899   3.1077 7.530867 4.203353 
1 1 1  -29   22   22 o   12.447   3.5406   1.0984   0.9022   0.8509   2.4668   1.2411   1.4223   13.101   5.5177   11.794   4.4382 1.307348 7.081175 
1 1 1  -29   22   23 o   25.469   2.8213   7.1458   0.9666   8.4019   1.8708   5.8030   1.9999   28.261   3.3100   22.678   4.5697 5.582863 5.642514 
1 1 1  -29   22   24 o   30.552   2.7992   9.9889   1.1669   10.816   2.8078   9.4003   1.9968   31.298   4.4856   29.806   3.3497 1.491804 5.598324 
1 1 1  -29   22   25 o   24.784   3.1022   7.0653   1.0303   3.9137   1.9476   10.605   2.1873   18.099   5.1397   31.469   3.4752 -13.37007 6.204325 
1 1 1  -29   22   26 o   8.1896   2.7444  -2.2287   0.9002  -4.2793   2.0183  -0.5775   1.6251   7.2952   3.6217   9.0841   4.1244 -1.788927 5.488823 
1 1 1  -29   22   27 o   13.254   3.6088   1.7791   0.9585   1.4899   1.9968   2.0459   1.8432   12.825   5.1356   13.683   5.0715 -0.8585310 7.217604 
1 1 1  -29   22   28 o   15.826   4.0741   2.8660   1.1747   4.4206   2.7310   1.6927   2.0613   18.369   6.2302   13.282   5.2514 5.087445 8.148175 
1 1 1  -29   22   29 f   20.618   4.1529   5.6393   1.2777   6.2577   2.5221   5.0043   2.5897   21.950   5.6967   19.286   6.0443 2.663996 8.305752 
1 1 1  -29   22   30 o   12.972   5.2195   0.0000   0.0000  ?   ?    1.6497   2.0767  ?   ?    12.972   5.2195      ?      ? 
1 1 1  -29   23    1 o   40.898   1.9940   17.286   1.1192   14.641   2.4361   19.535   2.0705   37.854   3.2177   43.943   2.3559 -6.088520 3.988010 
1 1 1  -29   23    2 o   14.326   3.5859   1.7675   0.9252   3.0628   2.0920   0.7404   1.6589   17.042   5.4449   11.611   4.6678 5.430986 7.171790 
1 1 1  -29   23    3 f   48.951   1.6600   24.245   1.1481   22.899   2.2825   25.608   2.3101   47.571   2.3990   50.332   2.2949 -2.760857 3.319953 
1 1 1  -29   23    4 o   42.641   2.0921   18.847   1.2253   15.437   2.6173   21.848   2.3040   38.835   3.3698   46.447   2.4803 -7.611359 4.184148 
1 1 1  -29   23    5 o   27.372   3.3563   7.7000   1.1753   9.2651   3.1611   6.7738   1.8708   29.073   5.6376   25.671   3.6438 3.401981 6.712664 
1 1 1  -29   23    6 o   34.629   2.6010   12.851   0.9663   11.071   3.1457   13.640   1.3947   32.468   4.8443   36.791   1.8954 -4.322540 5.201937 
1 1 1  -29   23    7 f   55.777   2.3577   30.807   1.2804   34.173   5.0872   29.676   1.7111   57.228   4.4447   54.327   1.5748 2.900337 4.715472 
1 1 1  -29   23    8 o   59.726   1.9406   35.517   1.3753   38.609   4.2486   34.038   2.0337   61.310   3.4648   58.141   1.7489 3.168694 3.881197 
1 1 1  -29   23    9 o   26.997   3.7554   6.2924   1.0126   12.583   4.3715   4.3960   1.3179   33.269   6.8048   20.726   3.1793 12.54305 7.510892 
1 1 1  -29   23   10 o   11.035   3.4990  -0.9531   1.1503  -0.0061   2.2733  -1.9231   2.3286   11.984   5.1789   10.087   4.7065 1.896998 6.998003 
1 1 1  -29   23   11 f   56.883   2.4971   31.822   1.3411   36.643   5.5695   30.293   1.7664   58.905   4.7276   54.861   1.6099 4.043690 4.994169 
1 1 1  -29   23   12 o   93.832   2.3916   85.219   2.3258  104.242   8.8258   78.413   3.1580   99.494   4.4354   88.171   1.7909 11.32363 4.783260 
1 1 1  -29   23   13 o   32.023   2.3382   10.533   1.0203   10.807   2.4330   10.334   1.7572   32.238   3.7736   31.809   2.7621 0.4289055 4.676455 
1 1 1  -29   23   14 o   59.877   1.5970   36.062   1.3045   38.400   3.1427   34.403   2.2303   61.400   2.5592   58.353   1.9110 3.047264 3.193939 
1 1 1  -29   23   15 o   11.992   3.0196   1.2821   0.6674   0.6543   1.4438   1.8217   1.2411   10.790   4.3477   13.194   4.1915 -2.404540 6.039168 
1 1 1  -29   23   16 o   12.997   3.2372   1.5934   0.7581   0.9892   1.6036   2.1350   1.4377   11.809   4.6435   14.185   4.5119 -2.376011 6.474487 
1 1 1  -29   23   17 o   29.378   2.3407   8.8373   0.9615   10.562   2.1750   7.4711   1.7234   31.882   3.4109   26.874   3.2064 5.008539 4.681411 
1 1 1  -29   23   18 o   19.345   3.1000   4.1159   0.8941   6.3898   1.8371   1.9599   1.7418   24.677   3.7221   14.012   4.9585 10.66524 6.200053 
1 1 1  -29   23   19 o   34.590   1.9733   12.269   0.9505   15.824   2.0705   9.2529   1.7572   39.256   2.6372   29.925   2.9360 9.331043 3.946521 
1 1 1  -29   23   20 o   14.372   3.7016   1.8089   0.9809   3.5727   2.3685   0.5622   1.6742   17.669   5.8020   11.076   4.5981 6.593199 7.403102 
1 1 1  -29   23   21 o   13.182   3.1255   0.7107   0.8529   4.1718   2.0060  -1.8493   1.4838   18.976   5.1533   7.3881   3.5381 11.58740 6.251015 
1 1 1  -29   23   22 o   13.686   3.7005   1.7294   0.9994   2.0091   2.0459   1.4623   1.9538   14.256   5.3312   13.116   5.1336 1.140146 7.401062 
1 1 1  -29   23   23 o   20.045   3.2533   4.5849   0.9047   5.0473   1.8155   4.1257   1.8033   21.151   4.4341   18.939   4.7619 2.211172 6.506663 
1 1 1  -29   23   24 o   10.610   3.3026  -0.0958   0.9686  -0.5683   1.9876   0.3533   1.8893   10.141   4.5865   11.078   4.7530 -0.9376173 6.605116 
1 1 1  -29   23   25 o   39.321   1.9885   16.189   1.1050   16.841   2.2764   15.575   2.1473   40.071   2.8404   38.571   2.7836 1.499588 3.976974 
1 1 1  -29   23   26 o   10.597   3.2963   0.0400   0.9601  -0.3103   2.0337   0.3533   1.8186   10.415   4.6786   10.778   4.6446 -0.3628082 6.592587 
1 1 1  -29   23   27 o   27.697   2.9584   8.4280   1.1381   10.792   2.6573   6.6570   1.9907   30.948   4.2931   24.445   4.0717 6.502934 5.916852 
1 1 1  -29   23   28 o   13.790   3.7641   2.0061   1.0526   2.4054   1.9292   1.5268   2.3163   14.374   5.2051   13.205   5.4389 1.168440 7.528214 
1 1 1  -29   23   29 o   33.066   2.3425   11.558   1.0623   14.767   2.6173   9.3665   1.7879   36.594   3.5762   29.537   3.0265 7.056885 4.684930 
1 1 1  -29   23   30 o   9.5969   4.4068   0.0000   0.0000  ?   ?   -0.6328   1.9415  ?   ?    9.5969   4.4068      ?      ? 
1 1 1  -29   24    1 o   19.864   3.5504   4.3202   1.0295   5.9044   2.1012   2.7986   2.0183   23.362   4.6622   16.366   5.3559 6.995943 7.100865 
1 1 1  -29   24    2 o   29.088   2.5821   8.8404   1.0253   7.7998   2.3009   9.6768   1.8493   27.383   4.2013   30.793   3.0029 -3.409763 5.164143 
1 1 1  -29   24    3 o   19.457   3.6068   4.1533   1.0214   5.1855   2.0521   3.1304   2.0337   21.808   4.8329   17.107   5.3552 4.700373 7.213576 
1 1 1  -29   24    4 o   38.186   2.0122   14.776   1.0701   15.597   2.4177   14.125   1.9200   39.069   3.0941   37.303   2.5735 1.765903 4.024459 
1 1 1  -29   24    5 o   20.753   3.5632   4.5911   0.8777   4.4329   2.9798   4.6571   1.2442   20.132   6.5049   21.374   2.9104 -1.241623 7.126344 
1 1 1  -29   24    6 o   15.662   4.0287   2.0688   0.8714   3.0259   3.5482   1.7572   1.1551   18.326   6.9776   12.998   4.0293 5.327185 8.057455 
1 1 1  -29   24    7 f   30.587   3.9464   10.967   1.0533   8.6262   4.3039   11.726   1.3947   27.097   7.6228   34.076   2.0464 -6.978697 7.892741 
1 1 1  -29   24    8 o   34.898   3.6322   13.624   1.0463   12.085   4.4267   14.100   1.3701   32.396   7.0296   37.401   1.8317 -5.004654 7.264357 
1 1 1  -29   24    9 o   14.590   3.1615   1.8000   0.8787  -1.4438   2.5006   3.5574   1.3548   10.974   5.0233   18.207   3.8402 -7.232344 6.323040 
1 1 1  -29   24   10 o   18.045   3.2610   3.3003   0.9816  -4.2363   4.0427   5.7170   1.2964   12.413   5.9195   23.677   2.7376 -11.26382 6.521942 
1 1 1  -29   24   11 o   33.958   2.4521   11.333   0.9815   13.744   3.1519   10.242   1.4254   36.133   4.3615   31.783   2.2424 4.350426 4.904195 
1 1 1  -29   24   12 o   37.710   2.5148   14.073   1.0554   16.512   3.6188   13.068   1.4899   39.486   4.5824   35.934   2.0732 3.552254 5.029569 
1 1 1  -29   24   13 o   12.235   3.0875   1.0337   0.6744   2.8262   1.8002  -0.0399   1.0783   16.170   5.0338   8.3001   3.5766 7.870294 6.175025 
1 1 1  -29   24   14 o   19.455   3.2889   3.9962   0.8124   4.8507   2.3409   3.5420   1.2442   20.711   5.5410   18.198   3.5448 2.513107 6.577832 
1 1 1  -29   24   15 o   20.888   3.2503   4.4914   0.8942   7.2837   2.3992   2.8324   1.4254   25.703   4.8445   16.073   4.3346 9.630371 6.500638 
1 1 1  -29   24   16 o   32.636   2.0959   10.976   0.9315   10.887   2.1995   11.041   1.6159   32.376   3.3969   32.897   2.4560 -0.5211945 4.191766 
1 1 1  -29   24   17 o   19.662   3.5274   4.2547   0.9407   4.9551   2.3900   3.8001   1.5514   20.754   5.6200   18.570   4.2645 2.183319 7.054797 
1 1 1  -29   24   18 o   26.004   3.2730   7.6625   1.0431   6.4389   2.7341   8.4173   1.6865   23.467   5.8413   28.542   2.9545 -5.074890 6.546007 
1 1 1  -29   24   19 o   9.9023   3.0689  -0.1402   0.8130   0.0799   1.7940  -0.3226   1.4868   10.634   4.5983   9.1704   4.0654 1.463823 6.137757 
1 1 1  -29   24   20 o   17.488   3.7979   3.4512   1.0025   4.2424   2.4023   2.8846   1.7203   18.976   5.7965   15.999   4.9088 2.976558 7.595771 
1 1 1  -29   24   21 o   46.326   1.7880   21.818   1.1569   26.779   2.6266   17.913   2.0675   50.940   2.5781   41.712   2.4783 9.228226 3.576083 
1 1 1  -29   24   22 f   16.921   3.8651   3.1578   1.0557   4.7247   2.4545   1.9753   1.8524   19.863   5.8122   13.979   5.0966 5.884212 7.730291 
1 1 1  -29   24   23 o   10.478   2.6783   0.0645   0.6779   2.2917   1.3056  -2.3409   1.4100   14.283   4.2554   6.6726   3.2533 7.610327 5.356536 
1 1 1  -29   24   24 o   8.3892   2.8091  -1.9709   0.8720  -0.4270   1.9476  -3.2225   1.5790   10.169   4.5728   6.6094   3.2639 3.559625 5.618145 
1 1 1  -29   24   25 o   29.137   2.8661   9.5864   1.1132   11.373   2.1381   7.6462   2.3224   32.627   3.2766   25.646   4.7033 6.981098 5.732135 
1 1 1  -29   24   26 o   15.339   3.7662   2.7215   0.9318   3.3577   2.5682   2.3593   1.4623   16.451   6.0008   14.227   4.5528 2.224033 7.532410 
1 1 1  -29   24   27 o   16.071   3.5508   2.7096   1.0137   0.3533   1.8063   5.7231   2.3101   10.713   4.6229   21.429   5.3909 -10.71622 7.101623 
1 1 1  -29   24   28 o   12.103   3.3632   0.3135   0.8926  -1.8094   1.4346   3.8093   2.3624   7.0912   3.4160   17.115   5.7945 -10.02379 6.726448 
1 1 1  -29   24   29 o   18.507   5.9043   0.0000   0.0000  ?   ?    4.6264   2.4607  ?   ?    18.507   5.9043      ?      ? 
1 1 1  -29   25    1 f   12.464   3.9948  -1.3335   1.5188  -2.1504   2.8877  -0.4270   3.2041   11.332   5.2698   13.596   6.0052 -2.263380 7.989532 
1 1 1  -29   25    2 o   21.566   3.1696   5.0731   1.0129   1.6865   1.9323   8.8043   2.1289   13.928   5.1865   29.204   3.6448 -15.27648 6.339108 
1 1 1  -29   25    3 o   11.460   3.4337   0.2544   0.9633   0.2703   1.9999   0.2396   1.8586   11.666   4.9434   11.253   4.7668 0.4131298 6.867319 
1 1 1  -29   25    4 o   53.694   2.4201   28.916   1.5208   31.850   4.7954   27.553   2.2272   55.185   4.3448   52.203   2.1332 2.982082 4.840259 
1 1 1  -29   25    5 o   32.771   2.8516   10.889   0.9774   11.833   3.5297   10.528   1.3517   33.269   5.3048   32.273   2.0941 0.9960327 5.703177 
1 1 1  -29   25    6 o   63.104   2.0927   40.452   1.4984   41.343   4.8169   40.050   2.1750   63.158   3.8134   63.050   1.7248 0.1077042 4.185301 
1 1 1  -29   25    7 o   23.447   3.1497   5.5094   0.7761   6.8721   2.8324   4.9951   1.0691   24.711   5.8203   22.184   2.4095 2.526796 6.299363 
1 1 1  -29   25    8 o   15.397   4.2298   1.5290   0.9849   4.6049   3.8707   0.4792   1.3210   20.666   7.3837   10.129   4.1287 10.53649 8.459608 
1 1 1  -29   25    9 o   23.893   3.9746   5.8285   0.9277   7.3052   4.0397   5.3883   1.2042   24.790   7.5055   22.995   2.6184 1.795156 7.949163 
1 1 1  -29   25   10 o   15.588   3.5552   2.3919   0.8274   1.1121   2.9768   2.8846   1.1459   14.790   6.1350   16.387   3.5944 -1.596953 7.110416 
1 1 1  -29   25   11 o   28.577   3.9877   10.477   1.0445   6.0273   4.1871   11.956   1.3916   22.775   7.7144   34.379   2.0239 -11.60386 7.975448 
1 1 1  -29   25   12 o   28.219   3.6003   7.6673   0.9624   11.228   4.0796   6.5679   1.2595   31.037   6.7602   25.401   2.4792 5.635071 7.200512 
1 1 1  -29   25   13 o   40.699   1.6490   16.669   0.9325   18.460   2.1504   15.299   1.6466   42.550   2.5269   38.847   2.1193 3.703423 3.297996 
1 1 1  -29   25   14 o   44.849   1.6679   20.143   0.9987   22.223   2.5528   18.807   1.6404   46.581   2.7402   43.116   1.9024 3.465038 3.335802 
1 1 1  -29   25   15 o   19.614   3.2520   4.4110   0.8846   2.7832   2.2917   5.4344   1.4408   16.295   5.6953   22.934   3.1412 -6.638243 6.504095 
1 1 1  -29   25   16 o   19.599   3.2652   4.1753   0.8722   5.3668   2.0797   3.3147   1.5022   21.889   4.8771   17.309   4.3428 4.579582 6.530407 
1 1 1  -29   25   17 o   20.804   3.0414   4.6504   0.8438   5.9197   2.0429   3.7571   1.4377   23.100   4.5848   18.508   3.9975 4.592007 6.082789 
1 1 1  -29   25   18 o   31.333   2.1884   10.244   0.9016   10.009   2.2764   10.399   1.4930   30.778   3.6980   31.888   2.3410 -1.109646 4.376703 
1 1 1  -29   25   19 o   14.671   3.3301   2.0074   0.8804   4.1503   1.9169   0.1874   1.6282   19.014   4.9812   10.328   4.4212 8.686063 6.660270 
1 1 1  -29   25   20 o   24.955   3.2341   6.6762   1.0843   11.830   2.7126   3.2440   1.8063   33.099   4.0976   16.811   5.0047 16.28860 6.468220 
1 1 1  -29   25   21 o   10.987   3.2446   0.4856   0.8262   1.1274   1.9046  -0.0061   1.4592   12.462   5.0051   9.5116   4.1304 2.950437 6.489300 
1 1 1  -29   25   22 o   13.195   3.4966   1.2091   0.9250   3.4068   2.2211  -0.3594   1.5852   17.054   5.6185   9.3364   4.1638 7.717920 6.993221 
1 1 1  -29   25   23 o   43.519   1.9653   19.726   1.1984   20.656   2.6327   18.948   2.1995   44.325   2.9698   42.712   2.5748 1.612198 3.930583 
1 1 1  -29   25   24 o   16.532   3.8434   3.2664   1.0388   3.1703   2.2548   3.3485   1.9261   16.333   5.6550   16.730   5.2067 -0.3967514 7.686861 
1 1 1  -29   25   25 o   20.916   3.3946   5.2323   0.9841   4.8507   1.9261   5.6310   2.0122   20.084   4.8441   21.748   4.7569 -1.663532 6.789228 
1 1 1  -29   25   26 o   39.093   2.3740   16.565   1.2533   15.658   2.9460   17.237   2.1811   37.655   3.9118   40.530   2.6908 -2.874161 4.747923 
1 1 1  -29   25   27 o   7.8812   2.6596  -2.1310   0.8554  -0.7281   1.6896  -3.5697   1.7326   8.9684   4.1152   6.7941   3.3705 2.174284 5.319262 
1 1 1  -29   25   28 o   13.682   3.7809   1.9658   1.0716   1.4285   2.1934   2.4791   2.0951   12.840   5.2912   14.524   5.4022 -1.683999 7.561782 
1 1 1  -29   25   29 o   36.189   3.3191   0.0000   0.0000  ?   ?    14.417   2.4023  ?   ?    36.189   3.3191      ?      ? 
1 1 1  -29   26    1 o   44.240   1.9591   20.147   1.1987   18.506   2.6388   21.513   2.1965   42.457   3.1077   46.022   2.3863 -3.565704 3.918187 
1 1 1  -29   26    2 o   51.959   1.7184   27.504   1.2578   25.181   2.5436   29.777   2.4883   49.738   2.5570   54.179   2.2964 -4.440777 3.436809 
1 1 1  -29   26    3 o   15.044   3.5395   2.2901   0.8412   2.3685   2.2272   2.2426   1.3517   15.600   5.5982   14.488   4.3326 1.112035 7.078920 
1 1 1  -29   26    4 o   22.400   3.3008   5.5738   0.8759   4.8107   2.6358   5.9535   1.3117   20.642   6.0175   24.158   2.7150 -3.515966 6.601599 
1 1 1  -29   26    5 o   38.630   2.8979   14.253   1.0217   18.521   4.5466   13.016   1.3179   41.349   5.4977   35.912   1.8349 5.437698 5.795859 
1 1 1  -29   26    6 o   11.889   3.7676  -0.8549   1.3214  -1.5452   2.6880  -0.1874   2.5989   11.308   5.1895   12.470   5.4633 -1.161309 7.535171 
1 1 1  -29   26    7 o   22.789   4.0484   5.8020   0.9937   4.8691   4.1595   6.0948   1.3056   21.133   7.6438   24.445   2.6705 -3.311783 8.096900 
1 1 1  -29   26    8 o   38.070   2.1915   15.044   0.9284   14.451   2.9952   15.311   1.3455   37.175   4.0285   38.966   1.7265 -1.791088 4.382913 
1 1 1  -29   26    9 f   23.185   3.7043   6.8362   0.9740   2.5498   3.7325   8.3497   1.3179   17.688   7.0434   28.682   2.2974 -10.99425 7.408566 
1 1 1  -29   26   10 o   46.033   2.5888   20.218   1.1620   26.118   4.8015   18.334   1.5329   49.447   4.8552   42.619   1.7984 6.828159 5.177601 
1 1 1  -29   26   11 o   26.790   3.2608   8.1824   0.8525   6.7615   3.0136   8.7429   1.1889   24.193   6.2001   29.388   2.0227 -5.195431 6.521685 
1 1 1  -29   26   12 o   39.990   1.8119   16.524   0.9894   14.859   2.2395   17.842   1.7725   38.033   2.9441   41.947   2.1128 -3.913589 3.623806 
1 1 1  -29   26   13 o   12.089   3.4664   0.7776   0.8705   1.7295   2.2671   0.1843   1.4131   14.369   5.5492   9.8084   4.1558 4.560977 6.932817 
1 1 1  -29   26   14 o   21.068   2.8538   4.8843   0.7709   4.1963   1.9292   5.3422   1.2841   19.328   4.9650   22.807   2.8151 -3.479071 5.707548 
1 1 1  -29   26   15 o   72.756   1.5905   53.189   1.5641   58.058   3.8799   49.902   2.6204   75.307   2.5761   70.205   1.8663 5.102081 3.181045 
1 1 1  -29   26   16 o   17.890   3.6350   3.5419   0.9267   4.1380   2.3654   3.1580   1.5237   18.944   5.7449   16.836   4.4551 2.108036 7.269919 
1 1 1  -29   26   17 f   30.604   2.1978   9.8733   0.9121   8.8228   2.0890   10.687   1.6189   28.934   3.6099   32.275   2.5081 -3.340752 4.395630 
1 1 1  -29   26   18 o   21.285   3.1625   4.6678   0.9510   9.1146   2.4730   1.8893   1.5452   29.066   4.2540   13.504   4.6807 15.56288 6.324968 
1 1 1  -29   26   19 o   8.5345   2.7229  -1.0131   0.7094  -2.2057   1.2626   0.5161   1.6189   6.2637   3.0583   10.805   4.5059 -4.541478 5.445755 
1 1 1  -29   26   20 o   18.621   3.7938   4.0212   1.0480   4.9275   2.3255   3.2778   1.9077   20.373   5.5555   16.868   5.1681 3.505613 7.587640 
1 1 1  -29   26   21 o   19.217   3.3804   4.2433   0.9157   4.9029   1.9384   3.6526   1.7357   20.640   4.7850   17.794   4.7761 2.846016 6.760746 
1 1 1  -29   26   22 o   30.367   2.6720   10.014   1.1055   9.6276   2.5620   10.307   1.9446   29.482   4.3451   31.253   3.1110 -1.771029 5.344017 
1 1 1  -29   26   23 o   22.029   3.3400   5.6605   1.0088   5.8460   1.9814   5.4682   2.0552   22.512   4.5601   21.547   4.8814 0.9651260 6.679993 
1 1 1  -29   26   24 o   10.901   3.3957  -0.1745   1.0545  -1.3640   2.2118   0.9093   2.0152   9.7866   4.5745   12.015   5.0198 -2.228195 6.791489 
1 1 1  -29   26   25 o   46.745   1.9821   23.056   1.3092   21.676   2.5805   24.478   2.6573   45.284   2.8492   48.205   2.7562 -2.921192 3.964178 
1 1 1  -29   26   26 o   13.069   3.4720   1.3023   0.9988  -0.7588   2.0675   3.2287   1.9323   9.9428   4.5580   16.194   5.2388 -6.251654 6.944067 
1 1 1  -29   26   27 o   17.862   3.6472   3.9175   1.0397   2.0429   1.9476   6.0641   2.2303   13.633   5.1758   22.091   5.1400 -8.458218 7.294410 
1 1 1  -29   26   28 o   15.946   5.7511   0.0000   0.0000  ?   ?    3.2840   2.3531  ?   ?    15.946   5.7511      ?      ? 
1 1 1  -29   27    1 o   11.670   3.2376   0.9039   0.7698   0.4239   1.9292   1.2227   1.2810   11.660   4.8938   11.679   4.2403 -0.1870441E-01 6.475255 
1 1 1  -29   27    2 o   16.310   3.5639   2.6641   0.9176   4.5281   2.2088   1.3394   1.5698   20.110   5.3834   12.510   4.6715 7.599818 7.127702 
1 1 1  -29   27    3 o   43.466   2.3742   19.502   1.3243   19.443   3.5205   19.538   2.1228   43.092   4.0849   43.841   2.4210 -0.7490997 4.748411 
1 1 1  -29   27    4 o   56.229   2.2934   32.499   1.2338   32.634   4.8415   32.453   1.6558   55.660   4.3491   56.797   1.4576 -1.136791 4.586885 
1 1 1  -29   27    5 o   23.274   3.5562   6.8264   0.8669   3.3362   3.3178   8.0609   1.1735   18.328   6.8018   28.220   2.0792 -9.892296 7.112497 
1 1 1  -29   27    6 o   74.373   2.3769   55.942   1.7284   59.538   6.7307   54.700   2.3255   75.046   4.4844   73.699   1.5777 1.346855 4.753850 
1 1 1  -29   27    7 o   28.869   3.6196   8.5392   0.9568   10.331   4.0120   7.9780   1.2564   29.695   6.8839   28.044   2.2402 1.651615 7.239193 
1 1 1  -29   27    8 o   12.945   3.8877   0.6878   0.9330  -0.3318   3.9076   1.0076   1.2257   14.866   6.5906   11.023   4.1256 3.843208 7.775374 
1 1 1  -29   27    9 o   12.302   3.4576   0.9569   0.6908   2.1658   2.5590   0.5100   0.9462   15.585   5.9281   9.0187   3.5604 6.565887 6.915105 
1 1 1  -29   27   10 o   12.469   4.0408  -1.4830   1.5801  -2.6112   3.7970  -0.6789   2.7064   12.824   5.9941   12.114   5.4206 0.7103243 8.081599 
1 1 1  -29   27   11 o   26.483   3.9618   9.7771   1.0740   2.7617   4.5711   11.932   1.4039   18.656   7.6549   34.311   2.0459 -15.65460 7.923540 
1 1 1  -29   27   12 o   58.646   1.6429   34.876   1.3077   35.866   3.1549   34.176   2.2333   59.189   2.6651   58.102   1.9219 1.086472 3.285837 
1 1 1  -29   27   13 o   40.743   1.6333   16.592   0.8928   18.650   2.2702   15.259   1.4715   42.665   2.6605   38.821   1.8952 3.843868 3.266516 
1 1 1  -29   27   14 o   59.372   1.5437   34.228   1.2286   45.641   3.2502   27.292   1.9753   66.843   2.4312   51.901   1.9030 14.94236 3.087392 
1 1 1  -29   27   15 o   41.027   1.8209   17.084   1.0172   18.444   2.4699   16.131   1.7295   42.253   2.9228   39.801   2.1727 2.451813 3.641883 
1 1 1  -29   27   16 o   36.265   2.1181   12.954   0.9370   16.057   2.8815   11.459   1.3885   38.978   3.6964   33.553   2.0692 5.425026 4.236152 
1 1 1  -29   27   17 o   15.168   3.4812   2.4990   0.8409   2.2088   2.1320   2.6880   1.3885   14.820   5.4614   15.517   4.3184 -0.6974468 6.962381 
1 1 1  -29   27   18 o   32.816   2.2387   11.164   1.0288   13.603   2.2856   9.1668   1.8708   36.041   3.1708   29.590   3.1612 6.450552 4.477429 
1 1 1  -29   27   19 o   22.815   3.5484   5.9705   1.0767   6.1409   2.6266   5.8522   1.8248   22.627   5.7820   23.002   4.1151 -0.3753338 7.096848 
1 1 1  -29   27   20 o   20.629   3.3425   4.8297   0.9478   5.7047   2.1105   4.1165   1.7203   22.268   4.8725   18.989   4.5768 3.279381 6.684944 
1 1 1  -29   27   21 o   10.828   3.3634   0.0843   0.8256   1.4070   2.5559  -0.5468   1.2196   13.804   5.7028   7.8535   3.5676 5.950025 6.726785 
1 1 1  -29   27   22 o   24.714   2.6772   6.7876   0.8875   5.5726   1.8586   7.8981   1.6988   22.103   4.3596   27.324   3.1086 -5.221785 5.354388 
1 1 1  -29   27   23 o   14.111   3.8295   2.0192   1.0172   2.3992   2.6450   1.7818   1.6527   15.140   5.9604   13.083   4.8098 2.056918 7.658979 
1 1 1  -29   27   24 o   11.064   3.2594  -0.3311   0.9979  -3.0382   2.0705   2.1873   1.9261   8.1001   3.9480   14.029   5.1873 -5.928524 6.518805 
1 1 1  -29   27   25 o   14.685   3.8447   2.3975   1.0655   1.7388   2.0152   3.1365   2.2610   13.312   5.2130   16.058   5.6526 -2.745539 7.689473 
1 1 1  -29   27   26 o   31.246   3.0604   11.270   1.3247   10.217   2.8447   12.187   2.4791   29.363   4.8439   33.128   3.7417 -3.765036 6.120729 
1 1 1  -29   27   27 o   14.281   5.3746   0.0000   0.0000  ?   ?    2.3654   2.0859  ?   ?    14.281   5.3746      ?      ? 
1 1 1  -29   28    1 o   32.524   2.1609   10.863   0.9394   10.946   2.3255   10.807   1.5759   32.460   3.5821   32.587   2.4180 -0.1275558 4.321841 
1 1 1  -29   28    2 o   20.894   3.3800   4.8035   0.9542   4.9152   2.2579   4.7217   1.6527   20.894   5.3738   20.893   4.1013 0.4692078E-03 6.760068 
1 1 1  -29   28    3 o   30.456   2.5176   9.4843   0.8410   9.9901   2.8385   9.2713   1.1950   30.639   4.6322   30.273   1.9737 0.3663692 5.035128 
1 1 1  -29   28    4 o   49.055   2.1766   24.095   1.1031   26.272   4.0612   23.283   1.5145   50.035   4.0583   48.074   1.5752 1.961758 4.353282 
1 1 1  -29   28    5 o   30.840   2.3002   9.4130   0.8160   10.992   2.6788   8.7214   1.1735   32.326   4.1434   29.355   1.9988 2.970190 4.600363 
1 1 1  -29   28    6 o   33.209   2.9507   9.3106   0.9437   17.532   4.3622   7.0410   1.2042   40.093   5.4401   26.325   2.2872 13.76857 5.901358 
1 1 1  -29   28    7 f   49.266   2.1868   24.277   1.0568   26.557   4.1380   23.495   1.4193   50.223   4.1196   48.309   1.4689 1.913559 4.373693 
1 1 1  -29   28    8 o   31.832   3.7018   10.938   0.8715   11.492   4.3868   10.801   1.0875   30.943   7.2147   32.722   1.6617 -1.779095 7.403576 
1 1 1  -29   28    9 o   41.840   2.6355   17.560   1.0652   19.900   4.2701   16.782   1.4193   42.914   4.9752   40.766   1.7408 2.147976 5.270956 
1 1 1  -29   28   10 o   17.842   3.8364   3.2123   0.8490   4.2916   3.2041   2.8232   1.1551   19.539   6.7433   16.145   3.6608 3.393200 7.672856 
1 1 1  -29   28   11 f   38.898   2.9350   15.071   1.0959   18.149   4.4882   14.076   1.4500   40.519   5.5383   37.276   1.9449 3.243011 5.869913 
1 1 1  -29   28   12 o   39.669   2.0100   15.855   0.9995   17.437   2.8508   15.001   1.5391   40.881   3.4867   38.457   2.0010 2.423988 4.020098 
1 1 1  -29   28   13 o   22.678   2.4498   4.9928   0.7117   8.8105   1.9968   2.8785   1.1059   29.048   3.4371   16.309   3.4918 12.73926 4.899558 
1 1 1  -29   28   14 o   71.597   1.7394   53.161   1.6893   48.111   3.8953   57.029   2.9829   68.266   2.8530   74.929   1.9905 -6.663589 3.478772 
1 1 1  -29   28   15 o   28.620   2.4627   8.6308   0.8645   8.5156   2.4484   8.6938   1.3363   28.076   4.3602   29.164   2.2911 -1.087439 4.925497 
1 1 1  -29   28   16 o   31.927   2.0935   10.444   0.9236   11.803   2.1780   9.4433   1.6036   33.587   3.2424   30.267   2.6491 3.320866 4.186951 
1 1 1  -29   28   17 o   16.762   3.4887   2.8494   0.8242   5.4129   2.3962   1.5053   1.2564   21.363   5.5565   12.161   4.2202 9.202237 6.977486 
1 1 1  -29   28   18 o   70.913   1.8671   50.520   1.7385   58.866   4.6571   45.549   2.7740   75.020   3.1040   66.806   2.0762 8.213211 3.734298 
1 1 1  -29   28   19 o   31.351   2.5217   10.152   1.0093   11.652   2.8170   9.3143   1.5729   32.682   4.3097   30.019   2.6197 2.662848 5.043474 
1 1 1  -29   28   20 o   16.188   3.5240   3.0480   0.8854   2.9829   1.7879   3.1119   1.7541   16.028   5.0220   16.348   4.9451 -0.3197498 7.047972 
1 1 1  -29   28   21 o   10.079   3.1973  -0.2867   0.7775   1.1581   2.4054  -0.9769   1.1489   13.156   5.4896   7.0022   3.2794 6.153800 6.394569 
1 1 1  -29   28   22 o   20.291   3.1092   4.7233   0.9841   8.5893   2.1074   1.3363   1.8463   28.092   3.7508   12.489   4.9598 15.60362 6.218349 
1 1 1  -29   28   23 o   11.089   3.2948   0.2003   0.9580  -1.4531   1.9876   1.7388   1.8493   9.0889   4.2668   13.088   5.0217 -3.999283 6.589647 
1 1 1  -29   28   24 o   21.264   3.5608   5.4871   1.0621   6.4358   2.1197   4.5343   2.1289   23.397   4.6953   19.131   5.3546 4.266127 7.121624 
1 1 1  -29   28   25 o   7.4019   2.4769  -1.4344   0.7021  -0.7557   1.3455  -2.1750   1.4684   7.8966   3.6432   6.9073   3.3567 0.9893155 4.953777 
1 1 1  -29   28   26 o   14.066   3.6316   1.7813   0.9680   4.5957   2.4637  -0.0399   1.5944   18.573   5.9063   9.5585   4.2272 9.014261 7.263130 
1 1 1  -29   28   27 o   11.677   4.6271   0.0000   0.0000  ?   ?    1.2872   1.6036  ?   ?    11.677   4.6271      ?      ? 
1 1 1  -29   29    1 o   20.278   3.1749   4.8367   0.9202   2.0398   2.2364   6.7922   1.5636   14.880   5.5720   25.676   3.0449 -10.79646 6.349714 
1 1 1  -29   29    2 o   34.648   2.4813   11.677   1.0357   15.249   3.2901   10.036   1.5114   37.910   4.3394   31.386   2.4078 6.523729 4.962608 
1 1 1  -29   29    3 o   34.506   3.5425   14.475   0.9832   10.251   3.9813   15.861   1.3056   29.359   6.8911   39.652   1.6463 -10.29258 7.085002 
1 1 1  -29   29    4 o   18.976   3.6115   3.9921   0.7653   2.3869   3.5328   4.4360   0.9769   17.075   6.8336   20.877   2.3396 -3.802567 7.223029 
1 1 1  -29   29    5 o   45.123   2.5824   18.693   1.0224   26.625   4.8814   16.592   1.2933   49.681   4.9127   40.565   1.5941 9.115852 5.164888 
1 1 1  -29   29    6 o   18.887   3.6556   3.6161   0.7897   4.8292   3.0474   3.1918   1.0660   20.450   6.5754   17.324   3.1966 3.126028 7.311223 
1 1 1  -29   29    7 o   25.438   3.9112   5.5238   0.8353   11.486   4.4943   4.1626   1.0260   30.689   7.3980   20.186   2.5415 10.50354 7.822393 
1 1 1  -29   29    8 o   14.249   3.0334   1.9513   0.7448  -0.6789   2.4238   3.1181   1.0752   11.403   5.1153   17.095   3.2618 -5.692293 6.066755 
1 1 1  -29   29    9 o   28.699   3.2588   8.4105   0.8878   10.230   3.5328   7.7998   1.1858   29.689   6.1563   27.709   2.1397 1.980402 6.517503 
1 1 1  -29   29   10 o   36.079   3.4322   13.326   0.9840   15.950   4.7063   12.632   1.2442   36.811   6.6349   35.347   1.7599 1.463768 6.864309 
1 1 1  -29   29   11 o   12.644   3.9678   0.5779   0.7355   1.6558   4.2179   0.3502   0.8909   16.891   7.1694   8.3962   3.4019 8.495203 7.935578 
1 1 1  -29   29   12 o   43.402   1.4858   19.086   0.8575   19.538   2.1596   18.788   1.4223   43.686   2.4717   43.118   1.6493 0.5679512 2.971501 
1 1 1  -29   29   13 o   22.001   2.9222   5.5223   0.7758   4.3315   2.1043   6.2177   1.2288   19.379   5.2848   24.622   2.4953 -5.243111 5.844312 
1 1 1  -29   29   14 o   9.8874   2.6085   0.0211   0.6115  -1.7940   1.1858   1.9538   1.2626   6.3375   3.0642   13.437   4.2222 -7.099767 5.216954 
1 1 1  -29   29   15 o   18.835   3.1597   4.1083   0.7943   2.9000   2.2364   4.7739   1.2319   16.212   5.6300   21.458   2.8705 -5.246099 6.319497 
1 1 1  -29   29   16 o   30.481   2.1783   9.2361   0.8831   12.432   2.3808   7.3513   1.4039   34.286   3.4720   26.675   2.6315 7.610239 4.356533 
1 1 1  -29   29   17 o   39.469   1.9352   15.510   1.0378   20.675   2.6450   12.174   1.7080   44.546   2.9688   34.391   2.4832 10.15446 3.870445 
1 1 1  -29   29   18 o   23.823   3.2627   6.5074   0.9914   5.6555   2.5129   7.0625   1.6374   21.698   5.7120   25.948   3.1551 -4.249912 6.525437 
1 1 1  -29   29   19 o   46.137   1.8034   21.378   1.1348   26.935   2.8416   17.682   1.8893   50.814   2.7961   41.460   2.2784 9.353378 3.606850 
1 1 1  -29   29   20 o   20.819   3.4663   4.8378   0.9287   6.5434   2.5928   3.8861   1.4469   23.091   5.6522   18.547   4.0142 4.544680 6.932593 
1 1 1  -29   29   21 o   13.388   3.5768   1.5730   0.9983   0.1690   2.2088   2.7310   1.8217   11.458   5.0282   15.318   5.0884 -3.860427 7.153613 
1 1 1  -29   29   22 o   19.788   3.6599   4.7709   1.0467   6.2761   2.2794   3.4929   1.9354   22.705   5.1387   16.870   5.2128 5.834814 7.319860 
1 1 1  -29   29   23 o   28.721   2.8945   9.1272   1.1426   9.7567   2.6819   8.6600   1.9907   29.193   4.5933   28.249   3.5234 0.9443531 5.789047 
1 1 1  -29   29   24 o   9.2438   2.9652  -0.8277   0.8397  -2.0029   1.4961   0.6758   1.9139   7.1408   3.4508   11.347   4.8232 -4.206055 5.930496 
1 1 1  -29   29   25 o   15.284   3.9314   2.8213   1.0803   3.3178   2.5068   2.4453   1.8985   16.169   5.9255   14.400   5.1685 1.768711 7.862896 
1 1 1  -29   29   26 o   7.7252   3.6249   0.0000   0.0000  ?   ?   -1.0998   1.4285  ?   ?    7.7252   3.6249      ?      ? 
1 1 1  -29   30    1 o   48.222   1.7602   23.628   1.1797   24.963   2.6849   22.582   2.1043   49.331   2.7214   47.113   2.2333 2.217461 3.520398 
1 1 1  -29   30    2 o   29.061   2.7319   7.9526   0.7889   11.136   3.2532   6.9335   1.0414   31.969   5.0882   26.153   1.9910 5.816025 5.463846 
1 1 1  -29   30    3 o   17.554   3.9160   3.0404   0.8092   3.4161   3.7448   2.9368   1.0322   18.523   7.1363   16.585   3.2270 1.938696 7.832055 
1 1 1  -29   30    4 o   50.106   2.0132   24.669   1.0299   28.480   3.9137   23.307   1.3978   52.111   3.7552   48.102   1.4529 4.008560 4.026469 
1 1 1  -29   30    5 o   26.444   3.7498   9.5112   0.8986   4.2394   3.8031   11.142   1.1766   19.689   7.2873   33.199   1.7720 -13.50997 7.499627 
1 1 1  -29   30    6 o   34.342   2.7395   10.747   0.8369   16.057   3.9782   9.3327   1.0598   38.296   5.1941   30.387   1.7439 7.908321 5.479030 
1 1 1  -29   30    7 o   18.617   3.2472   4.1689   0.7519   1.2595   2.9368   5.1702   1.0107   14.698   6.0951   22.537   2.2423 -7.838845 6.494468 
1 1 1  -29   30    8 o   29.648   4.0011   10.277   0.8883   9.2682   4.4636   10.528   1.1090   27.024   7.8156   32.273   1.7181 -5.249537 8.002235 
1 1 1  -29   30    9 o   39.100   3.4772   17.464   1.0542   15.363   4.6787   18.076   1.3609   35.889   6.7659   42.310   1.6082 -6.421413 6.954425 
1 1 1  -29   30   10 o   37.694   2.6485   14.939   0.9446   15.028   3.7233   14.908   1.2657   36.980   5.0342   38.408   1.6476 -1.428719 5.296972 
1 1 1  -29   30   11 o   24.974   4.1169   5.8955   0.8372   10.190   4.6111   4.9428   1.0230   27.957   7.8984   21.991   2.3259 5.966076 8.233776 
1 1 1  -29   30   12 o   34.612   1.9836   11.904   0.8628   14.214   2.5098   10.694   1.3148   36.804   3.4097   32.419   2.0278 4.385002 3.967112 
1 1 1  -29   30   13 o   8.5280   2.6327  -0.2480   0.6162  -1.0414   1.4377   0.3471   1.0783   8.0646   3.7379   8.9914   3.7084 -0.9268541 5.265317 
1 1 1  -29   30   14 o   53.805   1.7172   29.829   1.2228   29.252   3.0597   30.213   2.0367   53.079   2.8822   54.530   1.8675 -1.451241 3.434359 
1 1 1  -29   30   15 o   27.562   2.1255   7.8389   0.7785   8.3896   1.9845   7.4834   1.2810   28.133   3.5270   26.992   2.3730 1.141485 4.250974 
1 1 1  -29   30   16 o   18.097   3.5277   3.7726   0.8978   3.2164   2.5405   4.0765   1.3885   16.901   5.9876   19.292   3.7319 -2.390947 7.055375 
1 1 1  -29   30   17 o   12.512   3.1660   1.5338   0.7218   1.0476   1.4285   2.0306   1.4592   11.339   4.3995   13.685   4.5541 -2.345871 6.332032 
1 1 1  -29   30   18 o   59.493   1.6364   35.491   1.2776   41.005   3.4191   32.201   2.0398   62.752   2.7243   56.233   1.8137 6.518932 3.272833 
1 1 1  -29   30   19 o   46.087   1.8061   21.713   1.1503   25.089   2.7249   19.246   1.9907   48.978   2.7817   43.196   2.3042 5.782219 3.612135 
1 1 1  -29   30   20 o   18.886   3.6865   4.1061   0.9339   5.3207   2.6542   3.4468   1.4408   20.443   6.0627   17.330   4.1957 3.112562 7.372959 
1 1 1  -29   30   21 o   15.943   3.6137   3.0393   0.9078   3.3454   2.0920   2.8047   1.6036   16.506   5.4529   15.381   4.7435 1.124501 7.227338 
1 1 1  -29   30   22 o   23.298   3.1712   6.5454   0.9666   4.6787   2.2426   7.9595   1.6988   19.287   5.5273   27.309   3.1103 -8.022602 6.342361 
1 1 1  -29   30   23 o   10.719   2.9618   0.8617   0.6808   0.1290   1.3947   1.5606   1.3302   9.3282   4.0442   12.111   4.3283 -2.782382 5.923668 
1 1 1  -29   30   24 o   18.429   3.3672   4.1359   0.8912   4.9889   1.8493   3.3423   1.7203   20.360   4.6428   16.498   4.8782 3.862743 6.734440 
1 1 1  -29   30   25 o   8.4140   3.9153   0.0000   0.0000  ?   ?   -0.9585   1.5974  ?   ?    8.4140   3.9153      ?      ? 
1 1 1  -29   31    1 o   15.280   3.0884   2.4074   0.7280  -0.0737   2.6665   3.3393   1.0015   12.549   5.5157   18.011   2.7801 -5.462384 6.176727 
1 1 1  -29   31    2 o   23.868   3.9287   5.8250   0.7610   7.6523   4.1103   5.4098   0.9339   24.655   7.5925   23.082   2.0230 1.572891 7.857372 
1 1 1  -29   31    3 o   11.603   3.3794   0.7798   0.6563   1.3394   2.6204   0.5929   0.8755   14.236   5.8108   8.9712   3.4518 5.264420 6.758732 
1 1 1  -29   31    4 o   20.530   3.6554   5.2166   0.7741   1.5452   4.0796   6.0764   0.9554   16.584   7.0454   24.476   1.9517 -7.891546 7.310742 
1 1 1  -29   31    5 o   33.649   2.5717   11.440   0.8190   12.841   3.3454   10.985   1.0844   34.323   4.8734   32.976   1.6443 1.346989 5.143349 
1 1 1  -29   31    6 o   22.265   4.0425   4.9675   0.6983   6.7738   4.3315   4.6203   0.8325   23.190   7.8463   21.339   1.9507 1.850594 8.085090 
1 1 1  -29   31    7 o   15.174   3.7473   2.0521   0.7164   1.1704   3.8799   2.2518   0.8786   15.879   6.8120   14.468   3.1250 1.411240 7.494652 
1 1 1  -29   31    8 o   28.428   3.1474   9.0761   0.7232   8.3220   3.1703   9.2989   0.9370   26.507   6.1025   30.349   1.5437 -3.841957 6.294733 
1 1 1  -29   31    9 o   12.730   3.9737   0.6553   0.6873   2.4607   4.1595   0.2980   0.8233   17.459   7.2479   8.0011   3.2601 9.458342 7.947304 
1 1 1  -29   31   10 o   49.384   2.7458   24.493   1.1837   28.852   5.3422   23.252   1.5206   50.803   5.2577   47.964   1.5852 2.839191 5.491513 
1 1 1  -29   31   11 o   28.560   3.7035   7.4918   0.7707   12.887   4.4820   6.3713   0.9308   32.066   7.1702   25.054   1.8577 7.012571 7.406922 
1 1 1  -29   31   12 o   16.104   3.0215   2.7720   0.6556   3.6925   1.7695   2.2303   1.0414   17.964   4.8227   14.244   3.6413 3.720343 6.042980 
1 1 1  -29   31   13 o   26.465   2.4736   7.2895   0.8219   7.8797   2.3132   6.9642   1.2749   26.910   4.2981   26.020   2.4498 0.8897419 4.947280 
1 1 1  -29   31   14 o   26.041   2.1945   7.2399   0.7181   6.5065   1.8985   7.6861   1.1551   24.648   3.8513   27.434   2.1052 -2.786787 4.389090 
1 1 1  -29   31   15 o   22.973   2.8879   5.4179   0.7903   7.1270   2.4330   4.5957   1.1704   24.892   5.0631   21.054   2.7795 3.837767 5.775837 
1 1 1  -29   31   16 f   16.549   3.1077   3.0549   0.7162   3.5912   1.7541   2.6849   1.2104   17.602   4.8361   15.497   3.9043 2.105397 6.215451 
1 1 1  -29   31   17 o   10.108   3.1137   0.1160   0.7093   1.1028   2.1443  -0.3717   1.0598   12.702   5.2325   7.5143   3.3765 5.188050 6.227371 
1 1 1  -29   31   18 o   26.221   2.5217   7.4525   0.8904   7.0011   2.1012   7.7844   1.5452   25.187   4.1714   27.256   2.8346 -2.069420 5.043344 
1 1 1  -29   31   19 f   37.054   2.1106   13.684   0.9638   17.498   2.9368   11.821   1.4346   40.196   3.6532   33.913   2.1151 6.282639 4.221298 
1 1 1  -29   31   20 o   16.449   3.3694   3.2294   0.8311   2.8355   1.6159   3.6465   1.7111   15.456   4.7606   17.442   4.7696 -1.985737 6.738847 
1 1 1  -29   31   21 o   22.265   2.8392   5.5621   0.8486   5.7385   1.9661   5.4282   1.4930   22.084   4.6026   22.447   3.3257 -0.3624630 5.678400 
1 1 1  -29   31   22 o   27.484   2.9709   8.0450   1.0472   10.758   3.0075   6.5956   1.6067   30.210   4.9777   24.759   3.2446 5.451220 5.941788 
1 1 1  -29   31   23 o   10.358   3.1504   0.3887   0.8279   0.3717   1.5329   0.4086   1.8002   10.028   4.2913   10.688   4.6137 -0.6597118 6.300872 
1 1 1  -29   31   24 o   8.6047   4.0370   0.0000   0.0000  ?   ?   -1.2564   1.7695  ?   ?    8.6047   4.0370      ?      ? 
1 1 1  -29   31   25 o   15.981   5.2322   0.0000   0.0000  ?   ?    3.2901   1.9261  ?   ?    15.981   5.2322      ?      ? 
1 1 1  -29   32    1 o   19.273   4.0342   3.6412   0.7217   4.8261   4.3223   3.4038   0.8663   20.312   7.7108   18.235   2.3754 2.077017 8.068397 
1 1 1  -29   32    2 o   34.418   3.7448   14.052   0.8887   11.984   4.4728   14.564   1.1090   30.842   7.3461   37.995   1.4594 -7.153055 7.489625 
1 1 1  -29   32    3 o   15.795   4.1613   1.3072   0.7024   7.4650   4.1656   0.0584   0.8448   24.069   7.6825   7.5208   3.2009 16.54832 8.322659 
1 1 1  -29   32    4 f   9.1330   3.0419  -0.4577   0.6018  -2.3224   3.0536   0.0000   0.7496   11.284   5.2959   6.9815   2.9945 4.303019 6.083890 
1 1 1  -29   32    5 o   12.364   3.4472   0.8719   0.6473  -2.0552   3.8738   1.4592   0.7772   13.086   6.0921   11.643   3.2277 1.442579 6.894373 
1 1 1  -29   32    6 o   25.004   2.9550   5.8872   0.6115   8.7736   3.0013   5.1487   0.7680   27.455   5.6594   22.553   1.7027 4.901899 5.910031 
1 1 1  -29   32    7 o   18.857   4.0045   3.3066   0.6503   5.1456   4.2424   2.9737   0.7680   20.655   7.6863   17.060   2.2508 3.594479 8.009068 
1 1 1  -29   32    8 o   12.777   4.1064  -0.3646   1.3858  -0.3564   4.1902  -0.3686   2.0705   14.812   6.6815   10.742   4.7756 4.070462 8.212771 
1 1 1  -29   32    9 o   11.470   3.6841  -1.4002   1.3388   0.6298   2.8078  -3.2502   2.5590   13.484   5.7900   9.4561   4.5569 4.027678 7.368158 
1 1 1  -29   32   10 o   16.468   3.5811   2.6435   0.6516   3.8308   3.0382   2.3194   0.8294   18.224   6.5386   14.712   2.9228 3.512353 7.162139 
1 1 1  -29   32   11 o   20.623   2.5481   4.2018   0.6163   5.9597   1.9845   3.4099   0.8940   23.041   4.4659   18.206   2.4551 4.834841 5.096233 
1 1 1  -29   32   12 o   24.537   2.9686   6.7557   0.6909   6.2853   2.5835   6.9274   0.9431   22.958   5.6561   26.116   1.8056 -3.157717 5.937268 
1 1 1  -29   32   13 o   19.826   2.7831   4.4651   0.6616   3.6680   1.8831   4.8968   1.0199   17.803   5.0533   21.849   2.3340 -4.046246 5.566269 
1 1 1  -29   32   14 o   15.724   2.6251   2.7705   0.7158  -1.1397   2.1412   4.7339   1.0752   10.019   4.6120   21.429   2.5088 -11.40976 5.250218 
1 1 1  -29   32   15 o   8.9950   2.7463   0.0151   0.6374  -0.4669   1.4991   0.3717   1.1090   8.9128   4.0097   9.0772   3.7537 -0.1643887 5.492536 
1 1 1  -29   32   16 o   15.104   3.4430   2.4762   0.7647   2.0613   2.6112   2.6481   1.0813   14.769   5.8880   15.438   3.5705 -0.6687937 6.886023 
1 1 1  -29   32   17 o   18.323   3.3490   3.7920   0.8313   4.9766   2.1596   3.0505   1.3517   20.302   5.2726   16.344   4.1308 3.957987 6.698028 
1 1 1  -29   32   18 f   25.208   2.5091   7.0508   0.8079   6.1624   1.9323   7.6892   1.3885   23.237   4.3192   27.178   2.5546 -3.940302 5.018129 
1 1 1  -29   32   19 o   25.802   3.3117   7.6253   1.0732   8.3497   2.8785   7.1946   1.7111   25.754   5.7372   25.850   3.3097 -0.9552193E-01 6.623443 
1 1 1  -29   32   20 o   19.040   3.5237   4.3406   0.9249   4.6909   2.3316   4.1103   1.5329   19.218   5.6781   18.862   4.1745 0.3565197 7.047484 
1 1 1  -29   32   21 o   30.601   2.6195   10.182   1.0670   10.841   2.6880   9.7474   1.7695   30.894   4.3504   30.308   2.9192 0.5862732 5.239026 
1 1 1  -29   32   22 f   22.573   3.4019   6.0185   1.0202   7.4189   2.5006   5.0534   1.7234   24.395   5.2747   20.750   4.2976 3.644632 6.803808 
1 1 1  -29   32   23 f   12.834   3.6204   1.3330   1.0077   2.9768   2.3040   0.0553   1.7910   15.505   5.6810   10.164   4.4894 5.341371 7.240715 
1 1 1  -29   32   24 o   11.765   4.8551   0.0000   0.0000  ?   ?    1.1336   1.8493  ?   ?    11.765   4.8551      ?      ? 
1 1 1  -29   33    1 o   12.944   4.1390  -0.5713   1.5752  -0.7834   3.7509  -0.4178   2.7156   13.742   6.2462   12.146   5.4325 1.595925 8.278053 
1 1 1  -29   33    2 f   11.692   3.5251   0.6023   0.6248   2.2579   2.9952   0.1659   0.7895   15.851   6.3102   7.5338   3.1444 8.317184 7.050281 
1 1 1  -29   33    3 o   35.736   3.0779   12.738   0.7960   15.769   4.4206   12.073   0.9708   36.876   5.9938   34.595   1.4030 2.280983 6.155857 
1 1 1  -29   33    4 o   37.051   3.1034   14.072   0.7723   16.208   4.5343   13.634   0.9308   37.309   6.0766   36.793   1.2649 0.5166588 6.206830 
1 1 1  -29   33    5 o   23.542   3.2712   6.1769   0.5697   6.0948   2.9952   6.1962   0.7035   22.303   6.3866   24.781   1.4194 -2.477255 6.542453 
1 1 1  -29   33    6 o   14.384   3.7900   1.5475   0.4829   1.8586   4.3192   1.5084   0.5437   16.831   7.2028   11.937   2.3616 4.894636 7.580061 
1 1 1  -29   33    7 o   32.187   3.5073   10.421   0.5908   13.529   4.4206   9.9410   0.6820   32.930   6.9303   31.444   1.0845 1.486744 7.014665 
1 1 1  -29   33    8 o   29.715   3.6665   10.657   0.5772   9.0778   3.9567   10.927   0.6758   26.456   7.2610   32.974   1.0248 -6.518362 7.333006 
1 1 1  -29   33    9 o   23.684   4.0333   6.2403   0.4999   6.8905   4.5158   6.1594   0.5622   22.627   7.9862   24.741   1.1361 -2.113779 8.066637 
1 1 1  -29   33   10 f   13.644   4.3358  -0.2616   1.7292  -0.3072   3.8400  -0.2243   3.1457   14.182   6.3967   13.106   5.8547 1.076238 8.671502 
1 1 1  -29   33   11 o   12.651   3.1595   1.3830   0.4903   1.2411   2.5835   1.4162   0.6052   13.815   5.7222   11.487   2.6805 2.328012 6.318911 
1 1 1  -29   33   12 o   9.8296   2.5396   0.6711   0.4758  -0.5898   1.5575   1.2257   0.6851   8.9743   4.0594   10.685   3.0527 -1.710662 5.079148 
1 1 1  -29   33   13 o   31.085   2.0506   9.0488   0.6833   12.909   2.5928   7.6677   0.9277   34.683   3.7378   27.487   1.6876 7.196627 4.101110 
1 1 1  -29   33   14 o   29.694   1.8442   8.2685   0.6518   12.199   2.1750   6.5864   0.9308   33.962   3.2021   25.426   1.8305 8.536411 3.688340 
1 1 1  -29   33   15 o   27.668   2.0781   7.9951   0.7405   8.2483   1.9722   7.8428   1.1858   27.704   3.5594   27.633   2.1456 0.7151604E-01 4.156116 
1 1 1  -29   33   16 o   12.803   3.4056   1.4839   0.7465   0.9400   2.6358   1.6988   1.0414   13.204   5.6377   12.403   3.8221 0.8005514 6.811213 
1 1 1  -29   33   17 o   30.549   2.1228   9.7078   0.8590   10.721   2.2211   9.0685   1.4008   31.511   3.5242   29.586   2.3674 1.924616 4.245550 
1 1 1  -29   33   18 o   9.8791   2.9858   0.2383   0.7243  -0.6328   1.9968   0.7342   1.1366   9.9349   4.5269   9.8233   3.8946 0.1115780 5.971636 
1 1 1  -29   33   19 o   37.971   2.1730   14.926   1.0499   17.154   2.9460   13.692   1.6312   39.565   3.7230   36.376   2.2422 3.189537 4.346047 
1 1 1  -29   33   20 o   8.7770   2.9174  -1.0447   0.8127  -0.5100   2.1873  -1.3609   1.2933   10.496   4.7705   7.0583   3.3596 3.437407 5.834732 
1 1 1  -29   33   21 f   19.617   3.8553   4.7587   1.0372   5.8368   2.8385   4.1380   1.6343   20.605   6.3022   18.630   4.4425 1.975498 7.710590 
1 1 1  -29   33   22 o   20.186   3.4477   4.9818   0.9702   5.5419   2.0920   4.4974   1.8094   21.163   5.0134   19.208   4.7341 1.954342 6.895357 
1 1 1  -29   33   23 o   17.016   5.4104   0.0000   0.0000  ?   ?    3.7786   2.0675  ?   ?    17.016   5.4104      ?      ? 
1 1 1  -29   34    1 o   22.847   3.2209   5.0150   0.6430   7.7107   3.0597   4.2977   0.8141   25.156   6.1293   20.538   1.9819 4.617931 6.441769 
1 1 1  -29   34    2 o   26.017   4.0079   5.4385   0.6293   13.191   4.9060   4.2977   0.7219   31.455   7.8216   20.579   1.7540 10.87650 8.015894 
1 1 1  -29   34    3 o   13.022   4.0652   0.0902   1.4621   0.0092   2.8078   0.1782   3.0505   12.712   5.6174   13.332   5.8777 -0.6193142 8.130348 
1 1 1  -29   34    4 o   16.936   3.7004   2.7848   0.4389   2.2548   4.3223   2.8447   0.4884   17.092   7.2563   16.781   1.4554 0.3115082 7.400785 
1 1 1  -29   34    5 o   20.556   5.2913   5.3094   1.9855   5.3483   4.4175   5.2777   3.6065   20.625   7.8054   20.487   7.1461 0.1384830 10.58260 
1 1 1  -29   34    6 o   20.299   5.0382   4.4826   2.1045   7.4865   3.4345  -0.2703   5.4344   24.306   6.8005   16.292   7.4356 8.013918 10.07644 
1 1 1  -29   34    7 o   15.258   4.7979   0.2536   2.1085  -1.0260   4.5588   1.3548   3.9229   14.710   6.7538   15.805   6.8165 -1.095634 9.595745 
1 1 1  -29   34    8 o   16.471   5.1249   0.8348   2.3039  -1.3455   4.1656   3.5328   5.1548   13.917   6.4166   19.026   7.9929 -5.109140 10.24981 
1 1 1  -29   34    9 o   16.573   5.1624   0.3969   2.4950   3.3270   4.5097  -3.2317   5.5849   18.364   7.5803   14.782   7.0099 3.582372 10.32471 
1 1 1  -29   34   10 o   36.899   4.9875   16.745   2.4323   14.801   4.0612   19.649   6.0641   35.709   5.6865   38.088   8.1954 -2.379257 9.975031 
1 1 1  -29   34   11 o   10.070   4.3677   0.0768   1.6282   0.0768   1.6282  ?   ?    10.070   4.3677  ?   ?       ?      ? 
1 1 1  -29   34   12 o   53.347   3.2795   30.170   3.4990   30.170   3.4990  ?   ?    53.347   3.2795  ?   ?       ?      ? 
1 1 1  -29   34   13 o   12.693   5.0386   1.3609   1.9046   1.3609   1.9046  ?   ?    12.693   5.0386  ?   ?       ?      ? 
1 1 1  -29   34   14 o   11.473   4.6661   0.9093   1.6835   0.9093   1.6835  ?   ?    11.473   4.6661  ?   ?       ?      ? 
1 1 1  -29   34   15 o   23.799   2.7110   5.2948   0.5598   8.4572   2.6511   4.4483   0.7096   26.694   5.1496   20.905   1.6973 5.789076 5.422063 
1 1 1  -29   34   16 o   9.7637   2.6960   0.6409   0.5523  -0.1075   1.4531   1.0998   0.8909   9.1854   4.0523   10.342   3.5570 -1.156642 5.391965 
1 1 1  -29   34   17 o   10.122   3.1544   0.1823   0.6808   1.3394   2.3316  -0.2949   0.9615   13.052   5.4229   7.1911   3.2240 5.861020 6.308896 
1 1 1  -29   34   18 o   8.4474   2.8010  -0.9422   0.6686   0.2980   2.0367  -1.5483   0.9953   11.171   4.8658   5.7237   2.7759 5.447453 5.601915 
1 1 1  -29   34   19 o   7.7951   2.6764  -1.7108   0.7555  -1.5882   2.1842  -1.7756   1.1551   9.4485   4.4451   6.1416   2.9822 3.306980 5.352817 
1 1 1  -29   34   20 o   33.910   2.5130   12.546   1.1126   13.068   2.8815   12.217   1.8125   33.808   4.2617   34.013   2.6644 -0.2055473 5.025989 
1 1 1  -29   34   21 o   32.947   2.1911   11.215   0.9782   15.240   2.5160   8.6538   1.6005   37.368   3.3665   28.526   2.8054 8.842138 4.382148 
1 1 1  -29   34   22 o   9.9373   4.2840   0.0000   0.0000  ?   ?    0.3441   1.5483  ?   ?    9.9373   4.2840      ?      ? 
1 1 1  -29   35    1 o   18.903   3.4939   4.4798   0.5316   0.6298   4.2179   5.0350   0.6083   15.469   6.8538   22.338   1.3615 -6.868992 6.987761 
1 1 1  -29   35    2 o   19.904   5.4876   4.5749   2.2636   5.5081   3.7448   3.1488   5.7231   20.811   7.2796   18.997   8.2135 1.814713 10.97519 
1 1 1  -29   35    3 o   38.523   4.2771   17.457   2.3300   17.796   4.6971   17.123   4.6234   38.906   6.0364   38.140   6.0610 0.7656898 8.554187 
1 1 1  -29   35    4 o   35.377   5.0907   15.926   2.4311   16.856   4.3162   14.727   5.5665   38.216   5.6470   32.538   8.4718 5.678558 10.18138 
1 1 1  -29   35    5 o   22.146   5.7064   6.2286   2.3494   3.2747   4.1748   10.030   5.3729   18.013   7.3406   26.278   8.7387 -8.264473 11.41270 
1 1 1  -29   35    6 o   16.697   4.8437   1.8809   1.9824  -1.1520   4.4206   4.3469   3.5942   14.356   6.6156   19.038   7.0767 -4.682668 9.687435 
1 1 1  -29   35    7 o   13.591   4.5817  -4.7078   2.4271  -9.2682   4.4913   0.6543   5.2808   10.586   5.2754   16.596   7.4925 -6.010014 9.163363 
1 1 1  -29   35    8 o   12.265   3.9928  -2.1501   1.6850   0.8786   3.3577  -5.2009   3.3823   14.411   6.2618   10.120   4.9558 4.291512 7.985632 
1 1 1  -29   35    9 o   22.329   5.8275   6.7313   2.5053   3.2625   4.5496   10.982   5.5757   17.947   7.5229   26.712   8.9021 -8.765312 11.65504 
1 1 1  -29   35   10 o   15.633   5.0262  -0.2867   2.4085  -3.3362   4.3315   3.5328   5.4251   12.682   6.0668   18.583   8.0153 -5.900458 10.05237 
1 1 1  -29   35   11 o   18.658   5.8994   4.3131   2.4607   4.3131   2.4607  ?   ?    18.658   5.8994  ?   ?       ?      ? 
1 1 1  -29   35   12 o   13.622   5.2535   1.8033   2.0306   1.8033   2.0306  ?   ?    13.622   5.2535  ?   ?       ?      ? 
1 1 1  -29   35   13 o   17.003   6.1831   3.4775   2.7249   3.4775   2.7249  ?   ?    17.003   6.1831  ?   ?       ?      ? 
1 1 1  -29   35   14 o   10.517   4.7209  -0.3256   2.0675  -0.3256   2.0675  ?   ?    10.517   4.7209  ?   ?       ?      ? 
1 1 1  -29   35   15 o   13.634   5.3449   1.8647   2.1197   1.8647   2.1197  ?   ?    13.634   5.3449  ?   ?       ?      ? 
1 1 1  -29   35   16 o   38.684   3.7959   16.494   2.9368   16.494   2.9368  ?   ?    38.684   3.7959  ?   ?       ?      ? 
1 1 1  -29   35   17 o   17.414   2.8066   3.1759   0.4563   3.9045   2.0521   2.9676   0.5868   17.774   5.3431   17.054   1.7202 0.7195835 5.613163 
1 1 1  -29   35   18 o   15.663   3.2721   2.8562   0.7094   2.5221   2.4146   2.9952   1.0045   14.859   5.7292   16.468   3.1629 -1.608985 6.544255 
1 1 1  -29   35   19 o   12.508   3.5380   1.2346   0.7818   3.2686   2.5989   0.3594   1.1182   16.102   6.0112   8.9149   3.7329 7.186653 7.075936 
1 1 1  -29   35   20 o   16.216   3.5015   2.9139   0.8478   5.6003   2.3378   1.3855   1.3302   20.825   5.5219   11.607   4.3070 9.218542 7.002930 
1 1 1  -29   35   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29   36    1 o   16.655   4.9327   2.1768   1.9561   4.9521   4.4360  -0.0123   3.4990   19.645   7.7237   13.664   6.1376 5.980815 9.865413 
1 1 1  -29   36    2 o   18.348   5.3815   3.6453   2.2977   2.6665   4.4298   4.7002   4.7739   17.227   7.3307   19.469   7.8806 -2.242300 10.76301 
1 1 1  -29   36    3 f   16.140   4.9875   1.6695   2.0176   1.8033   3.1519   1.4316   5.6064   15.094   6.2903   17.186   7.7416 -2.091570 9.974988 
1 1 1  -29   36    4 o   22.682   5.5213   7.2155   2.1576   6.5618   4.4974   7.8182   4.1472   21.685   7.9379   23.679   7.6764 -1.993725 11.04251 
1 1 1  -29   36    5 o   15.012   4.8345  -0.8099   2.3667   1.9599   4.3346  -4.1411   5.2132   16.465   7.1339   13.558   6.5265 2.907167 9.668918 
1 1 1  -29   36    6 o   25.329   5.0057   8.8251   2.2270   13.179   3.9444   3.1795   5.1149   32.556   6.2820   18.102   7.7950 14.45412 10.01131 
1 1 1  -29   36    7 o   17.621   5.2767   2.9980   2.2978   1.9661   4.8783   3.9168   4.3438   16.881   7.4391   18.360   7.4857 -1.478325 10.55350 
1 1 1  -29   36    8 o   30.552   6.0221   13.885   2.6973   13.643   5.2224   14.143   5.5787   30.544   8.3237   30.560   8.7052 -0.1529121E-01 12.04423 
1 1 1  -29   36    9 f   21.689   5.3748   6.5319   2.1576   4.4390   5.0135   8.1131   3.7878   19.061   7.9377   24.316   7.2489 -5.255226 10.74960 
1 1 1  -29   36   10 o   20.122   7.1280   5.4405   3.6004   5.4405   3.6004  ?   ?    20.122   7.1280  ?   ?       ?      ? 
1 1 1  -29   36   11 o   10.792   4.5546   0.5130   1.6865   0.5130   1.6865  ?   ?    10.792   4.5546  ?   ?       ?      ? 
1 1 1  -29   36   12 o   17.614   5.9433   3.8769   2.4852   3.8769   2.4852  ?   ?    17.614   5.9433  ?   ?       ?      ? 
1 1 1  -29   36   13 o   34.925   3.1094   13.019   2.1719   13.019   2.1719  ?   ?    34.925   3.1094  ?   ?       ?      ? 
1 1 1  -29   36   14 o   16.346   5.0588   3.2563   1.8217   3.2563   1.8217  ?   ?    16.346   5.0588  ?   ?       ?      ? 
1 1 1  -29   36   15 o   15.588   5.6703   2.8600   2.2917   2.8600   2.2917  ?   ?    15.588   5.6703  ?   ?       ?      ? 
1 1 1  -29   36   16 o   14.146   5.0257   2.2825   1.7910   2.2825   1.7910  ?   ?    14.146   5.0257  ?   ?       ?      ? 
1 1 1  -29   36   17 o   14.623   5.9908   2.2057   2.7955   2.2057   2.7955  ?   ?    14.623   5.9908  ?   ?       ?      ? 
1 1 1  -29   36   18 o   13.410   5.7395   1.3240   2.7433   1.3240   2.7433  ?   ?    13.410   5.7395  ?   ?       ?      ? 
1 1 1  -29   36   19 o   17.158   5.1803   3.7233   1.9261   3.7233   1.9261  ?   ?    17.158   5.1803  ?   ?       ?      ? 
1 1 1  -29   36   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29   37    1 f   19.026   5.3071   4.5851   2.1306   3.6342   4.4820   5.4467   4.0612   18.008   7.5026   20.045   7.5082 -2.036844 10.61421 
1 1 1  -29   37    2 o   24.704   5.7810   9.1845   2.4519   10.377   4.2025   7.5141   5.8859   27.355   7.4723   22.054   8.8230 5.301075 11.56199 
1 1 1  -29   37    3 o   15.271   4.9722  -0.1211   2.4135  -0.6113   4.1933   0.5437   5.6863   14.082   6.4705   16.460   7.5513 -2.378075 9.944377 
1 1 1  -29   37    4 o   40.097   5.1336   20.898   2.6856   19.430   4.4974   23.074   6.6662   40.485   5.5544   39.709   8.6349 0.7755661 10.26712 
1 1 1  -29   37    5 o   16.576   4.9785   2.4810   2.0205   3.0904   4.3837   1.9599   3.7478   17.403   7.3439   15.750   6.7237 1.653625 9.956919 
1 1 1  -29   37    6 o   15.512   5.0484  -0.1258   2.5585   0.7342   4.5588  -1.2257   5.8307   15.482   6.9771   15.542   7.2984 -0.6053734E-01 10.09686 
1 1 1  -29   37    7 o   14.215   4.6022  -0.2720   2.0422   0.5745   4.5834  -0.9523   3.6833   15.364   6.9561   13.065   6.0278 2.298940 9.204414 
1 1 1  -29   37    8 o   24.276   5.7456   8.9604   2.4366   10.181   4.1472   7.2223   5.9075   26.981   7.4464   21.572   8.7520 5.408897 11.49116 
1 1 1  -29   37    9 o   27.269   5.9506   11.617   2.6279   14.328   5.1579   8.8013   5.3576   31.162   8.1743   23.376   8.6498 7.786489 11.90113 
1 1 1  -29   37   10 o   11.858   4.6678   1.2257   1.6220   1.2257   1.6220  ?   ?    11.858   4.6678  ?   ?       ?      ? 
1 1 1  -29   37   11 o   12.914   5.4858   1.0752   2.4730   1.0752   2.4730  ?   ?    12.914   5.4858  ?   ?       ?      ? 
1 1 1  -29   37   12 o   27.938   3.6121   8.5371   2.0183   8.5371   2.0183  ?   ?    27.938   3.6121  ?   ?       ?      ? 
1 1 1  -29   37   13 o   15.323   6.0419   2.5620   2.7218   2.5620   2.7218  ?   ?    15.323   6.0419  ?   ?       ?      ? 
1 1 1  -29   37   14 o   13.916   5.6637   1.7787   2.4822   1.7787   2.4822  ?   ?    13.916   5.6637  ?   ?       ?      ? 
1 1 1  -29   37   15 o   24.399   4.7721   7.1209   2.2456   7.1209   2.2456  ?   ?    24.399   4.7721  ?   ?       ?      ? 
1 1 1  -29   37   16 o   19.816   6.3359   5.4159   2.8324   5.4159   2.8324  ?   ?    19.816   6.3359  ?   ?       ?      ? 
1 1 1  -29   37   17 o   8.0528   3.7976  -1.3732   1.6128  -1.3732   1.6128  ?   ?    8.0528   3.7976  ?   ?       ?      ? 
1 1 1  -29   37   18 o   11.444   4.9740   0.5560   2.1197   0.5560   2.1197  ?   ?    11.444   4.9740  ?   ?       ?      ? 
1 1 1  -29   38    1 o   16.148   5.0960   1.0570   2.4869   3.8123   4.6049  -2.1780   5.4067   17.913   7.5413   14.384   6.8560 3.528816 10.19195 
1 1 1  -29   38    2 o   16.755   5.0007   2.5707   2.1122   0.3994   4.4083   4.5681   4.0550   14.881   6.7659   18.630   7.3656 -3.749419 10.00147 
1 1 1  -29   38    3 o   21.408   5.7037   6.6242   2.1792   4.8630   3.4253   9.7044   5.9904   19.068   6.9326   23.747   9.0592 -4.678856 11.40748 
1 1 1  -29   38    4 o   24.187   6.0794   9.1203   2.4724   6.6632   4.0028   13.090   6.4666   21.445   7.5239   26.928   9.5514 -5.483789 12.15888 
1 1 1  -29   38    5 o   14.765   4.7201   0.0949   2.1591   2.6235   4.3837  -2.3593   4.2547   16.669   7.1976   12.861   6.1083 3.807850 9.440156 
1 1 1  -29   38    6 o   13.913   4.5771  -0.3435   1.9693  -0.3809   3.0689  -0.2765   5.4958   12.390   5.6366   15.435   7.2131 -3.044721 9.154263 
1 1 1  -29   38    7 o   16.537   5.2616   1.7597   2.5584  -0.5069   4.6909   4.4790   5.6279   14.433   6.7134   18.641   8.1035 -4.208586 10.52315 
1 1 1  -29   38    8 o   12.710   4.2917  -2.6232   2.1453  -1.2718   4.6479  -3.7816   3.9844   13.847   6.5058   11.572   5.5990 2.275058 8.583317 
1 1 1  -29   38    9 o   20.876   5.9422   7.0890   2.6742   6.0948   4.9736   8.2452   5.7846   19.939   8.0547   21.814   8.7385 -1.874994 11.88444 
1 1 1  -29   38   10 o   18.286   4.9161   4.0489   1.8371   4.0489   1.8371  ?   ?    18.286   4.9161  ?   ?       ?      ? 
1 1 1  -29   38   11 o   23.211   4.9565   6.4481   2.2333   6.4481   2.2333  ?   ?    23.211   4.9565  ?   ?       ?      ? 
1 1 1  -29   38   12 o   16.104   6.1658   3.0904   2.7832   3.0904   2.7832  ?   ?    16.104   6.1658  ?   ?       ?      ? 
1 1 1  -29   38   13 o   21.424   4.9129   5.5818   2.0613   5.5818   2.0613  ?   ?    21.424   4.9129  ?   ?       ?      ? 
1 1 1  -29   38   14 o   23.706   5.3211   7.0379   2.4607   7.0379   2.4607  ?   ?    23.706   5.3211  ?   ?       ?      ? 
1 1 1  -29   38   15 o   8.9429   4.3003  -2.3808   2.2487  -2.3808   2.2487  ?   ?    8.9429   4.3003  ?   ?       ?      ? 
1 1 1  -29   38   16 o   8.6700   3.9863  -0.7281   1.5944  -0.7281   1.5944  ?   ?    8.6700   3.9863  ?   ?       ?      ? 
1 1 1  -29   38   17 o   11.185   4.7619   0.7250   1.8708   0.7250   1.8708  ?   ?    11.185   4.7619  ?   ?       ?      ? 
1 1 1  -29   39    1 o   22.735   4.7311   6.8904   2.2158   11.603   3.5359  -1.0199   5.9351   30.136   6.0797   15.335   7.2505 14.80065 9.462187 
1 1 1  -29   39    2 o   13.452   4.5499  -2.8151   2.4835  -1.7725   4.7155  -3.9752   5.2470   13.677   6.4648   13.227   6.4041 0.4495726 9.099768 
1 1 1  -29   39    3 o   16.311   4.9391   1.6802   2.1729  -2.2118   4.1748   5.9044   4.5312   12.721   6.0459   19.900   7.8119 -7.179537 9.878133 
1 1 1  -29   39    4 o   38.519   5.3644   20.001   2.5632   17.126   3.9659   25.255   7.2468   37.873   5.2359   39.166   9.3644 -1.293304 10.72881 
1 1 1  -29   39    5 o   15.175   4.9879  -0.2109   2.5994  -1.6067   4.9398   1.3394   5.4866   14.044   6.6299   16.306   7.4541 -2.261375 9.975901 
1 1 1  -29   39    6 o   11.799   4.0682  -4.5767   2.1606  -4.9336   4.8660  -4.2916   3.8861   12.381   6.0377   11.217   5.4539 1.164520 8.136302 
1 1 1  -29   39    7 o   19.697   5.8666   5.3547   2.7781   2.5559   5.0381   8.7951   6.1931   16.953   7.5036   22.440   9.0201 -5.487629 11.73310 
1 1 1  -29   39    8 o   31.944   6.4248   16.891   3.0793   18.920   6.0948   14.819   6.2239   34.784   8.7599   29.105   9.4008 5.679066 12.84950 
1 1 1  -29   39    9 o   19.251   4.8363   4.5543   1.9629   8.0210   3.5604   0.2949   4.3745   23.885   7.0037   14.617   6.6713 9.267543 9.672591 
1 1 1  -29   39   10 o   10.872   4.8540  -0.0922   2.1596  -0.0922   2.1596  ?   ?    10.872   4.8540  ?   ?       ?      ? 
1 1 1  -29   39   11 o   7.9112   3.6740  -0.8878   1.3978  -0.8878   1.3978  ?   ?    7.9112   3.6740  ?   ?       ?      ? 
1 1 1  -29   39   12 o   22.282   4.8437   6.0303   2.0982   6.0303   2.0982  ?   ?    22.282   4.8437  ?   ?       ?      ? 
1 1 1  -29   39   13 o   12.592   5.2762   1.2073   2.2364   1.2073   2.2364  ?   ?    12.592   5.2762  ?   ?       ?      ? 
1 1 1  -29   39   14 o   10.929   4.5476   0.7834   1.6435   0.7834   1.6435  ?   ?    10.929   4.5476  ?   ?       ?      ? 
1 1 1  -29   39   15 o   13.125   5.0761   1.8524   1.8985   1.8524   1.8985  ?   ?    13.125   5.0761  ?   ?       ?      ? 
1 1 1  -29   39   16 o   13.539   5.9284   1.3885   3.0566   1.3885   3.0566  ?   ?    13.539   5.9284  ?   ?       ?      ? 
1 1 1  -29   40    1 o   21.696   5.7886   7.7213   2.4835   8.6600   4.5373   6.5864   5.4866   23.220   8.0235   20.172   8.3460 3.047657 11.57717 
1 1 1  -29   40    2 o   14.770   4.8959  -1.7035   2.5618  -6.3529   4.6356   4.0397   5.7262   11.421   5.6284   18.120   8.0125 -6.699085 9.791846 
1 1 1  -29   40    3 o   15.859   4.7969   1.6940   1.9357  -1.4377   3.3915   5.8583   4.5097   11.980   5.6149   19.738   7.7790 -7.758355 9.593730 
1 1 1  -29   40    4 o   14.126   4.6382  -1.0100   2.2882  -3.8953   4.5158   1.9538   4.6387   12.264   5.9383   15.987   7.1267 -3.723636 9.276462 
1 1 1  -29   40    5 o   18.098   5.5465   4.1805   2.6494   5.0442   5.0381   3.2225   5.5880   18.771   7.8947   17.424   7.7930 1.347279 11.09309 
1 1 1  -29   40    6 o   21.949   5.6132   7.6230   2.2044   7.3359   3.3454   8.1777   6.4635   22.758   6.8182   21.140   8.9189 1.618353 11.22647 
1 1 1  -29   40    7 o   26.530   5.2041   10.490   2.0604   12.125   4.0366   8.7859   4.2086   29.388   6.9653   23.672   7.7341 5.715862 10.40826 
1 1 1  -29   40    8 o   12.828   4.4372  -4.5497   2.6237  -5.4313   4.8445  -3.5082   5.7231   11.947   5.8753   13.709   6.6511 -1.762200 8.874491 
1 1 1  -29   40    9 o   12.802   5.1935   1.4838   2.0797   1.4838   2.0797  ?   ?    12.802   5.1935  ?   ?       ?      ? 
1 1 1  -29   40   10 o   27.113   4.2773   8.4173   2.3194   8.4173   2.3194  ?   ?    27.113   4.2773  ?   ?       ?      ? 
1 1 1  -29   40   11 o   22.804   5.6522   6.7277   2.5682   6.7277   2.5682  ?   ?    22.804   5.6522  ?   ?       ?      ? 
1 1 1  -29   40   12 o   15.771   6.0361   3.1119   2.6665   3.1119   2.6665  ?   ?    15.771   6.0361  ?   ?       ?      ? 
1 1 1  -29   40   13 f   20.664   5.0405   5.3576   2.0675   5.3576   2.0675  ?   ?    20.664   5.0405  ?   ?       ?      ? 
1 1 1  -29   40   14 o   11.080   4.9230   0.2273   2.1965   0.2273   2.1965  ?   ?    11.080   4.9230  ?   ?       ?      ? 
1 1 1  -29   41    1 o   17.856   5.2137   4.3309   1.9896   3.8277   3.0136   5.3084   5.8552   17.005   6.4435   18.708   8.1983 -1.703388 10.42741 
1 1 1  -29   41    2 o   16.168   5.1484   1.7364   2.5881   3.9475   4.5220  -1.2227   6.0518   17.382   7.4020   14.955   7.1578 2.427943 10.29679 
1 1 1  -29   41    3 o   20.268   5.3192   4.7931   2.6355   12.098   4.9613  -3.4836   5.6218   26.949   8.3501   13.587   6.5917 13.36222 10.63837 
1 1 1  -29   41    4 o   22.601   5.2633   7.9005   2.2160   3.8339   4.6541   11.597   4.2301   17.310   7.4444   27.892   7.4425 -10.58283 10.52659 
1 1 1  -29   41    5 o   14.632   4.5715   1.5551   1.7793   0.9523   3.0228   2.4177   4.3254   13.349   5.8700   15.914   7.0097 -2.565150 9.142921 
1 1 1  -29   41    6 o   24.493   6.0652   10.832   2.7460   12.451   4.9121   8.7798   6.2269   27.554   8.2633   21.432   8.8807 6.121801 12.13048 
1 1 1  -29   41    7 o   20.075   5.8643   6.8025   2.6686   5.1855   4.8046   8.8228   6.0027   18.573   7.7549   21.576   8.7988 -3.002262 11.72852 
1 1 1  -29   41    8 o   14.656   4.7460   0.7397   2.2235   1.0076   4.7493   0.5038   4.1810   15.087   6.9129   14.225   6.5048 0.8613186 9.492081 
1 1 1  -29   41    9 o   8.7224   4.1785  -2.0644   2.0736  -2.0644   2.0736  ?   ?    8.7224   4.1785  ?   ?       ?      ? 
1 1 1  -29   41   10 o   15.658   5.4625   3.1058   2.1074   3.1058   2.1074  ?   ?    15.658   5.4625  ?   ?       ?      ? 
1 1 1  -29   41   11 f   28.250   3.6918   8.9395   2.0859   8.9395   2.0859  ?   ?    28.250   3.6918  ?   ?       ?      ? 
1 1 1  -29   42    1 o   15.040   4.8288  -0.2549   2.4854   4.8077   4.6571  -6.0488   5.3299   17.925   7.5670   12.154   6.0007 5.771094 9.657500 
1 1 1  -29   42    2 o   15.417   5.0763   0.6303   2.6776  -2.5221   4.9582   4.3315   5.8214   13.158   6.3413   17.675   7.9285 -4.517498 10.15250 
1 1 1  -29   42    3 o   14.190   4.8270  -0.6878   2.4030  -1.6159   3.6465   1.1059   7.0472   12.025   5.6844   16.355   7.8031 -4.329988 9.654014 
1 1 1  -29   42    4 o   17.928   5.5257   4.7239   2.6262   4.7493   4.6541   4.6909   6.0273   17.908   7.5623   17.949   8.0590 -0.4170799E-01 11.05150 
1 1 1  -29   42    5 o   16.496   4.9114   3.2809   1.9388   5.6156   4.3622   1.4131   3.4898   18.826   7.5689   14.166   6.2609 4.659365 9.822759 
1 1 1  -29   42    6 o   14.535   4.6257   1.1549   2.0286  -0.3502   4.9428   2.2026   3.4406   14.199   6.6819   14.871   6.3983 -0.6724443 9.251317 
1 1 1  -29   42    7 o   19.870   5.8612   7.2428   2.8030   7.5878   4.6264   6.7123   7.1117   20.780   7.9514   18.960   8.6134 1.820255 11.72243 
1 1 1  -29   42    8 o   17.638   5.5568   4.7074   2.4726   2.8109   3.7140   8.4849   7.3974   15.525   6.6626   19.751   8.8951 -4.225801 11.11366 
1 1 1  -28    0    1 o  174.643   2.7156  306.023   9.4802  306.023   9.4802  306.023   9.4802  174.643   2.7156  174.643   2.7156 0.000000 0.000000 
1 1 1  -28    0    2 o  136.041   2.3410  185.595   6.3652  185.595   6.3652  185.595   6.3652  136.041   2.3410  136.041   2.3410 0.000000 0.000000 
1 1 1  -28    0    3 o   80.313   1.9476   64.702   3.1242   64.702   3.1242   64.702   3.1242   80.313   1.9476   80.313   1.9476 0.000000 0.000000 
1 1 1  -28    0    4 o  139.331   2.4424  194.722   6.8014  194.722   6.8014  194.722   6.8014  139.331   2.4424  139.331   2.4424 0.000000 0.000000 
1 1 1  -28    0    5 o  110.878   2.1490  123.279   4.7616  123.279   4.7616  123.279   4.7616  110.878   2.1490  110.878   2.1490 0.000000 0.000000 
1 1 1  -28    0    6 o  122.467   2.2769  150.417   5.5726  150.417   5.5726  150.417   5.5726  122.467   2.2769  122.467   2.2769 0.000000 0.000000 
1 1 1  -28    0    7 o   96.909   2.0181   94.175   3.9076   94.175   3.9076   94.175   3.9076   96.909   2.0181   96.909   2.0181 0.000000 0.000000 
1 1 1  -28    0    8 o   6.8430   4.4082   0.1014   1.3455   0.1014   1.3455   0.1014   1.3455   6.8430   4.4082   6.8430   4.4082 0.000000 0.000000 
1 1 1  -28    0    9 o  103.689   2.0698  107.821   4.2885  107.821   4.2885  107.821   4.2885  103.689   2.0698  103.689   2.0698 0.000000 0.000000 
1 1 1  -28    0   10 o   21.190   6.2075   5.5572   2.2825   5.5572   2.2825   5.5572   2.2825   21.190   6.2075   21.190   6.2075 0.000000 0.000000 
1 1 1  -28    0   11 o   41.652   2.4779   17.578   2.0490   17.578   2.0490   17.578   2.0490   41.652   2.4779   41.652   2.4779 0.000000 0.000000 
1 1 1  -28    0   12 o   22.148   2.8424   5.1610   1.2257   5.1610   1.2257   5.1610   1.2257   22.148   2.8424   22.148   2.8424 0.000000 0.000000 
1 1 1  -28    0   13 o   83.925   1.8817   70.659   3.1549   70.659   3.1549   70.659   3.1549   83.925   1.8817   83.925   1.8817 0.000000 0.000000 
1 1 1  -28    0   14 o   7.1113   4.4565   0.3441   1.2780   0.3441   1.2780   0.3441   1.2780   7.1113   4.4565   7.1113   4.4565 0.000000 0.000000 
1 1 1  -28    0   15 o  109.471   2.2640  120.336   4.9521  120.336   4.9521  120.336   4.9521  109.471   2.2640  109.471   2.2640 0.000000 0.000000 
1 1 1  -28    0   16 o   43.124   2.1231   18.779   1.8217   18.779   1.8217   18.779   1.8217   43.124   2.1231   43.124   2.1231 0.000000 0.000000 
1 1 1  -28    0   17 o   44.811   2.1078   20.266   1.8801   20.266   1.8801   20.266   1.8801   44.811   2.1078   44.811   2.1078 0.000000 0.000000 
1 1 1  -28    0   18 o   21.584   4.3374   5.2224   1.6620   5.2224   1.6620   5.2224   1.6620   21.584   4.3374   21.584   4.3374 0.000000 0.000000 
1 1 1  -28    0   19 o   43.007   2.4634   18.758   2.1043   18.758   2.1043   18.758   2.1043   43.007   2.4634   43.007   2.4634 0.000000 0.000000 
1 1 1  -28    0   20 o   21.400   5.0277   5.3391   1.8678   5.3391   1.8678   5.3391   1.8678   21.400   5.0277   21.400   5.0277 0.000000 0.000000 
1 1 1  -28    0   21 o   69.421   2.5565   48.676   3.5389   48.676   3.5389   48.676   3.5389   69.421   2.5565   69.421   2.5565 0.000000 0.000000 
1 1 1  -28    0   22 o   7.5886   4.9718  -0.0553   1.8094  -0.0553   1.8094  -0.0553   1.8094   7.5886   4.9718   7.5886   4.9718 0.000000 0.000000 
1 1 1  -28    0   23 o   10.318   6.1694   1.3056   2.2118   1.3056   2.2118   1.3056   2.2118   10.318   6.1694   10.318   6.1694 0.000000 0.000000 
1 1 1  -28    0   24 o   35.362   3.2937   13.004   2.2917   13.004   2.2917   13.004   2.2917   35.362   3.2937   35.362   3.2937 0.000000 0.000000 
1 1 1  -28    0   25 o   5.5358   3.9351  -1.8401   1.7080  -1.8401   1.7080  -1.8401   1.7080   5.5358   3.9351   5.5358   3.9351 0.000000 0.000000 
1 1 1  -28    0   26 o   14.556   5.5046   2.9553   1.4961   2.9553   1.4961   2.9553   1.4961   14.556   5.5046   14.556   5.5046 0.000000 0.000000 
1 1 1  -28    0   27 o   30.564   3.8589   10.012   2.2979   10.012   2.2979   10.012   2.2979   30.564   3.8589   30.564   3.8589 0.000000 0.000000 
1 1 1  -28    0   28 o   55.293   2.5253   31.147   2.7802   31.147   2.7802   31.147   2.7802   55.293   2.5253   55.293   2.5253 0.000000 0.000000 
1 1 1  -28    0   29 o   25.765   3.4916   7.1670   1.7480   7.1670   1.7480   7.1670   1.7480   25.765   3.4916   25.765   3.4916 0.000000 0.000000 
1 1 1  -28    0   30 o   85.935   2.6599   75.301   4.5619   75.301   4.5619   75.301   4.5619   85.935   2.6599   85.935   2.6599 0.000000 0.000000 
1 1 1  -28    0   31 f   42.072   2.7026   18.260   2.2548   18.260   2.2548   18.260   2.2548   42.072   2.7026   42.072   2.7026 0.000000 0.000000 
1 1 1  -28    0   32 f   26.683   4.5989   8.0363   2.2548   8.0363   2.2548   8.0363   2.2548   26.683   4.5989   26.683   4.5989 0.000000 0.000000 
1 1 1  -28    0   33 o   38.509   3.1729   15.646   2.4115   15.646   2.4115   15.646   2.4115   38.509   3.1729   38.509   3.1729 0.000000 0.000000 
1 1 1  -28    0   34 o   14.701   6.1758   3.3485   1.8155   3.3485   1.8155   3.3485   1.8155   14.701   6.1758   14.701   6.1758 0.000000 0.000000 
1 1 1  -28    0   35 o   38.105   3.6704   15.673   2.7494   15.673   2.7494   15.673   2.7494   38.105   3.6704   38.105   3.6704 0.000000 0.000000 
1 1 1  -28    0   36 o   37.638   3.9762   15.621   2.9338   15.621   2.9338   15.621   2.9338   37.638   3.9762   37.638   3.9762 0.000000 0.000000 
1 1 1  -28    1    1 o   57.345   1.5701   33.060   1.2697   34.797   2.4883   31.251   2.5928   58.895   2.1125   55.796   2.3234 3.099247 3.140238 
1 1 1  -28    1    2 o   67.961   1.3735   46.323   1.3194   48.329   2.6511   44.335   2.6266   69.429   1.9092   66.493   1.9751 2.936470 2.747020 
1 1 1  -28    1    3 o   36.266   1.9054   13.040   0.9592   17.341   2.1780   9.6553   1.7142   41.542   2.6215   30.989   2.7658 10.55292 3.810741 
1 1 1  -28    1    4 o  149.857   2.3144  225.426   6.9366  225.426   6.9366  ?   ?   149.857   2.3144  ?   ?       ?      ? 
1 1 1  -28    1    5 o   85.838   1.4365   73.653   1.7383   79.918   3.7048   68.115   3.2747   89.260   2.0753   82.416   1.9867 6.843742 2.872969 
1 1 1  -28    1    6 o   19.666   3.4408   4.0836   0.9475   4.1134   1.7603   4.0489   2.0521   19.751   4.5473   19.581   5.1650 0.1692162 6.881513 
1 1 1  -28    1    7 o   78.147   1.4901   61.154   1.6438   64.954   3.4468   57.689   3.1427   80.460   2.1419   75.835   2.0720 4.625092 2.980133 
1 1 1  -28    1    8 o   51.043   1.6511   26.111   1.1878   22.945   2.2702   29.586   2.4914   47.800   2.3747   54.287   2.2947 -6.486618 3.302215 
1 1 1  -28    1    9 o   27.644   2.7357   7.9093   1.0180   5.7784   1.9692   10.190   2.1074   23.502   4.3529   31.785   3.3150 -8.283384 5.471487 
1 1 1  -28    1   10 o   73.193   1.4542   53.750   1.5049   54.500   3.0566   53.023   2.9645   73.694   2.0739   72.692   2.0391 1.001587 2.908402 
1 1 1  -28    1   11 o   19.873   3.1526   4.1782   0.9200   2.0552   1.8524   6.2730   1.8278   14.845   5.1269   24.901   3.6703 -10.05505 6.305254 
1 1 1  -28    1   12 o   43.719   1.6164   19.307   0.9913   17.372   2.0459   21.126   1.9231   41.565   2.4611   45.872   2.0961 -4.306049 3.232791 
1 1 1  -28    1   13 o   78.283   1.3868   61.513   1.5352   61.895   3.0536   61.127   3.0874   78.530   1.9442   78.037   1.9781 0.4937057 2.773619 
1 1 1  -28    1   14 o   17.405   2.9771   3.0911   0.7088   4.3069   1.7357   2.2518   1.1981   20.165   4.4242   14.645   3.9849 5.520425 5.954293 
1 1 1  -28    1   15 o   89.119   1.4992   79.976   1.8761   82.228   3.5482   77.448   3.9813   90.485   1.9606   87.752   2.2685 2.733070 2.998359 
1 1 1  -28    1   16 o   22.549   2.7255   5.2948   0.8267   4.9306   1.8432   5.5910   1.4991   21.589   4.4213   23.509   3.1884 -1.920652 5.451057 
1 1 1  -28    1   17 o   10.737   2.9134   0.4243   0.6577  -0.6236   1.1520   1.8186   1.5329   7.7047   3.4879   13.769   4.6677 -6.064141 5.826882 
1 1 1  -28    1   18 o   75.903   1.4882   58.211   1.5849   67.489   3.2072   49.146   3.1334   81.940   1.9570   69.867   2.2424 12.07265 2.976314 
1 1 1  -28    1   19 o   28.588   2.2093   8.2133   0.8776   10.841   1.9569   6.0764   1.5913   32.713   2.9909   24.463   3.2525 8.250740 4.418629 
1 1 1  -28    1   20 o   10.455   3.0922   0.2678   0.7581   0.2796   1.6742   0.2580   1.3855   10.907   4.5674   10.002   4.1695 0.9052048 6.184334 
1 1 1  -28    1   21 o   33.082   2.3995   11.175   1.1209   11.154   2.1719   11.197   2.3163   33.072   3.2836   33.092   3.4998 -0.1994705E-01 4.799034 
1 1 1  -28    1   22 o   38.738   2.2486   15.317   1.2317   15.176   2.4392   15.461   2.4883   38.561   3.1627   38.914   3.1972 -0.3526840 4.497202 
1 1 1  -28    1   23 o   68.743   1.6648   47.872   1.6181   48.550   3.2164   47.186   3.2563   69.245   2.3225   68.242   2.3859 1.003006 3.329604 
1 1 1  -28    1   24 o   52.549   1.7985   28.013   1.3324   31.411   2.8170   24.963   2.5283   55.568   2.5348   49.531   2.5522 6.036568 3.597037 
1 1 1  -28    1   25 o   47.028   1.8100   22.531   1.2009   22.459   2.4975   22.598   2.3132   46.921   2.6614   47.135   2.4538 -0.2140236 3.620005 
1 1 1  -28    1   26 o   36.950   1.8928   14.032   0.9814   12.660   2.0214   15.326   1.9077   35.122   2.8777   38.778   2.4598 -3.656189 3.785679 
1 1 1  -28    1   27 o   38.389   2.0538   15.200   1.0961   15.464   1.9968   14.878   2.4299   38.880   2.5679   37.898   3.2059 0.9819794 4.107518 
1 1 1  -28    1   28 o   11.879   3.5327   0.5136   1.0119   0.9124   2.0613   0.1290   1.9876   12.539   5.1419   11.220   4.8456 1.319068 7.065313 
1 1 1  -28    1   29 o   19.096   3.0398   4.0570   0.8317   2.7494   1.6466   5.3914   1.6804   15.656   4.8023   22.537   3.7280 -6.881099 6.079509 
1 1 1  -28    1   30 o   61.577   1.8163   39.059   1.5794   37.316   3.0351   40.950   3.2932   60.181   2.5217   62.974   2.6147 -2.792828 3.632584 
1 1 1  -28    1   31 o   10.484   3.1286   0.3516   0.7756  -0.1690   1.3455   1.0598   1.8309   8.8603   3.9053   12.108   4.8889 -3.247979 6.257232 
1 1 1  -28    1   32 f   31.768   3.0472   11.482   1.2852   9.1668   2.7126   13.566   2.4422   27.948   5.0367   35.588   3.4312 -7.640024 6.094442 
1 1 1  -28    1   33 o   13.061   3.6010   1.6684   0.9454   1.5391   1.6835   1.8340   2.1565   12.508   4.7935   13.615   5.3750 -1.106315 7.201959 
1 1 1  -28    1   34 o   43.777   1.9435   19.973   1.1896   23.129   2.6911   17.474   2.1320   46.733   2.8792   40.822   2.6113 5.910954 3.887025 
1 1 1  -28    1   35 o   13.963   3.5978   1.1718   1.0918  -1.7848   1.9415   4.9705   2.4945   8.6159   4.1072   19.311   5.9082 -10.69483 7.195537 
1 1 1  -28    1   36 o   20.955   4.2083   6.0769   1.3107   5.6648   2.6972   6.4666   2.5498   20.004   6.1484   21.906   5.7477 -1.901873 8.416578 
1 1 1  -28    2    1 o   99.885   1.4372  100.207   2.0215  102.943   3.8769   97.226   4.2240  101.328   1.9130   98.441   2.1454 2.886955 2.874470 
1 1 1  -28    2    2 o   66.884   1.5495   44.983   1.4613   48.071   2.8846   41.813   2.9614   69.226   2.0835   64.542   2.2942 4.683960 3.099036 
1 1 1  -28    2    3 o   60.738   1.3262   36.909   1.1336   31.549   2.1565   42.848   2.3900   56.095   1.9222   65.381   1.8278 -9.285728 2.652473 
1 1 1  -28    2    4 o   58.453   1.5287   34.479   1.2533   29.768   2.5283   39.110   2.4852   54.455   2.3214   62.450   1.9898 -7.994335 3.057482 
1 1 1  -28    2    5 o  170.517   1.9239  292.360   4.6379  300.669   9.2744  284.049   9.2774  172.954   2.6812  168.080   2.7598 4.873566 3.847765 
1 1 1  -28    2    6 o   63.423   1.5536   40.355   1.3917   43.579   2.8477   37.273   2.7218   65.904   2.1605   60.942   2.2331 4.962059 3.107195 
1 1 1  -28    2    7 o   15.140   3.4238   2.0381   0.9045   3.6741   1.8708   0.5069   1.7510   18.667   4.9352   11.614   4.7469 7.053928 6.847532 
1 1 1  -28    2    8 o   24.015   2.7220   6.0811   0.8391   6.7277   1.4408   5.1794   2.0091   25.862   2.7854   22.167   4.6773 3.695812 5.443913 
1 1 1  -28    2    9 o  106.854   1.5918  114.400   2.3963  110.125   4.5158  119.233   5.1057  104.749   2.1555  108.959   2.3429 -4.209885 3.183659 
1 1 1  -28    2   10 f   56.777   1.6178   32.301   1.2947   28.493   2.4668   36.508   2.7249   53.260   2.3158   60.294   2.2597 -7.033669 3.235599 
1 1 1  -28    2   11 o  115.724   1.6497  133.583   2.6784  148.872   5.9259  120.972   4.8875  121.698   2.4347  109.750   2.2267 11.94848 3.299344 
1 1 1  -28    2   12 o   31.716   1.9114   10.259   0.8358   13.277   1.7172   7.3974   1.6282   36.345   2.3624   27.086   3.0055 9.258762 3.822814 
1 1 1  -28    2   13 o   23.727   2.6900   5.8206   0.8734   5.3176   1.8186   6.2853   1.6804   22.521   4.1941   24.934   3.3697 -2.412971 5.380058 
1 1 1  -28    2   14 o   86.831   1.4650   75.731   1.7865   75.697   3.3454   75.771   3.8339   86.836   1.9263   86.826   2.2078 0.1029205E-01 2.929997 
1 1 1  -28    2   15 o   57.064   1.3964   32.563   1.1217   37.395   2.4023   28.330   2.1043   61.019   1.9685   53.109   1.9811 7.910179 2.792820 
1 1 1  -28    2   16 o   85.070   1.3944   72.195   1.6671   81.826   3.6495   64.097   3.0689   90.247   2.0220   79.892   1.9207 10.35445 2.788783 
1 1 1  -28    2   17 o   37.922   1.7161   14.448   0.9159   16.761   1.9354   12.371   1.7388   40.801   2.3717   35.042   2.4810 5.759262 3.432208 
1 1 1  -28    2   18 o   17.967   3.3816   3.3673   0.9288   1.7050   1.7910   5.1579   1.9292   13.912   5.0173   22.023   4.5352 -8.111386 6.763273 
1 1 1  -28    2   19 o   70.564   1.4760   50.028   1.4698   45.214   2.8232   55.256   3.0659   67.024   2.1061   74.103   2.0686 -7.078812 2.952093 
1 1 1  -28    2   20 o   48.679   1.5242   23.903   1.0399   23.495   2.2395   24.256   1.9415   48.262   2.3201   49.096   1.9773 -0.8342438 3.048377 
1 1 1  -28    2   21 o   91.393   1.7201   84.393   2.2202   77.906   4.3254   91.235   4.5619   87.773   2.4639   95.012   2.4007 -7.239220 3.440112 
1 1 1  -28    2   22 o   46.337   1.8425   21.946   1.1924   24.416   2.2948   19.274   2.4822   49.136   2.3351   43.537   2.8507 5.599129 3.684976 
1 1 1  -28    2   23 o   67.920   1.5963   47.029   1.5138   51.520   2.8846   42.068   3.1857   71.439   2.0189   64.402   2.4733 7.037041 3.192676 
1 1 1  -28    2   24 o   25.862   3.0287   7.1722   1.0606   9.2375   2.2057   5.2593   2.0429   29.847   3.6950   21.877   4.7999 7.970201 6.057418 
1 1 1  -28    2   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28    2   26 o   25.133   2.8144   6.4951   0.9533   8.8074   2.3378   4.9029   1.6097   28.935   4.0398   21.331   3.9197 7.603436 5.628865 
1 1 1  -28    2   27 o   35.037   2.3282   12.527   1.0970   11.566   1.8186   13.987   2.7648   33.581   2.7078   36.494   3.7881 -2.912945 4.656365 
1 1 1  -28    2   28 o   59.296   1.8310   36.128   1.5336   34.652   3.0966   37.577   3.0382   58.048   2.6673   60.544   2.5091 -2.496212 3.661959 
1 1 1  -28    2   29 o   28.010   2.6194   8.4376   1.0050   7.3021   2.2057   9.3880   1.8463   26.004   4.2410   30.016   3.0755 -4.011927 5.238760 
1 1 1  -28    2   30 o   70.856   1.8318   51.807   1.8355   51.250   3.6495   52.371   3.6925   70.474   2.5893   71.238   2.5917 -0.7647247 3.663500 
1 1 1  -28    2   31 o   61.805   1.5012   39.270   1.3020   36.803   2.7310   41.518   2.4883   59.828   2.2824   63.781   1.9507 -3.953484 3.002399 
1 1 1  -28    2   32 o   13.875   3.9177   1.6953   1.1745   2.2487   2.3009   1.1182   2.3992   14.681   5.6105   13.068   5.4696 1.613431 7.835493 
1 1 1  -28    2   33 o   20.979   3.7444   5.4535   1.1055   5.4774   2.0367   5.4251   2.4177   21.339   4.8768   20.619   5.6832 0.7200565 7.488831 
1 1 1  -28    2   34 o   32.646   2.6764   11.799   1.2234   9.9994   2.4361   13.615   2.4576   29.892   4.0749   35.400   3.4711 -5.508888 5.352893 
1 1 1  -28    2   35 o   25.980   3.3707   8.0387   1.1490   8.0118   2.7709   8.0578   1.9630   24.960   5.6773   26.999   3.6353 -2.039173 6.741416 
1 1 1  -28    3    1 f   50.723   1.5504   25.810   1.1113   25.485   2.1658   26.152   2.2825   50.399   2.1486   51.047   2.2357 -0.6479225 3.100747 
1 1 1  -28    3    2 o  177.885   1.9536  317.991   4.9121  327.644   10.076  308.810   9.5846  180.507   2.7911  175.262   2.7344 5.245453 3.907282 
1 1 1  -28    3    3 o   45.897   1.5702   21.231   1.0104   17.627   1.9845   24.969   2.0582   41.901   2.3681   49.893   2.0626 -7.992603 3.140441 
1 1 1  -28    3    4 f  130.775   1.6248  171.414   2.9926  176.443   6.3713  166.960   5.6433  132.558   2.4032  128.992   2.1874 3.565979 3.249665 
1 1 1  -28    3    5 o  106.675   1.6087  114.455   2.4198  123.160   4.8015  105.612   4.8783  110.790   2.1669  102.560   2.3783 8.230911 3.217441 
1 1 1  -28    3    6 o   74.583   1.4471   55.500   1.5107   59.351   3.3577   52.350   2.7464   76.907   2.1830   72.259   1.9004 4.648155 2.894257 
1 1 1  -28    3    7 f   83.752   1.5345   70.324   1.8133   71.980   3.8001   68.813   3.4683   84.684   2.2437   82.820   2.0939 1.864326 3.068935 
1 1 1  -28    3    8 o   51.569   1.6612   26.606   1.2038   22.269   2.2610   31.543   2.5743   47.087   2.4009   56.051   2.2964 -8.964272 3.322301 
1 1 1  -28    3    9 o   12.828   3.4178   1.1305   0.8565   1.9538   1.8678   0.4332   1.5821   14.660   5.1399   10.997   4.5063 3.662627 6.835592 
1 1 1  -28    3   10 o  119.868   1.6886  143.891   2.8425  137.533   5.2562  151.379   6.1901  117.027   2.2457  122.708   2.5223 -5.681610 3.377145 
1 1 1  -28    3   11 o   73.523   1.5225   54.282   1.5828   55.185   3.1611   53.376   3.1703   74.139   2.1319   72.907   2.1742 1.231377 3.045005 
1 1 1  -28    3   12 o   41.649   2.4191   18.424   1.1790   14.967   3.3731   20.281   1.8125   38.347   4.3981   44.951   2.0161 -6.604015 4.838168 
1 1 1  -28    3   13 o   24.804   2.5754   6.2623   0.8586   4.2762   1.5452   8.7460   1.9323   20.190   3.9681   29.419   3.2841 -9.229191 5.150862 
1 1 1  -28    3   14 o   30.301   2.2994   9.5419   0.9335   13.538   1.9354   5.8184   1.8033   36.660   2.6396   23.943   3.7658 12.71712 4.598776 
1 1 1  -28    3   15 o  127.382   1.7607  163.392   3.1717  165.943   6.3867  160.874   6.3007  128.371   2.4876  126.393   2.4925 1.977501 3.521449 
1 1 1  -28    3   16 o   30.276   2.3529   9.3818   0.9734   12.952   2.0705   6.2147   1.8371   35.817   2.8904   24.735   3.7135 11.08265 4.705799 
1 1 1  -28    3   17 o   65.495   1.5548   42.345   1.4159   52.878   3.2963   34.413   2.4822   72.488   2.2736   58.501   2.1215 13.98716 3.109684 
1 1 1  -28    3   18 o   47.387   1.5545   22.063   1.0192   28.330   2.4269   17.526   1.7572   53.036   2.2880   41.737   2.1051 11.29881 3.109013 
1 1 1  -28    3   19 o   63.033   1.5517   40.015   1.3832   39.672   2.7709   40.357   2.7617   62.761   2.2075   63.306   2.1813 -0.5448914 3.103397 
1 1 1  -28    3   20 o   33.052   1.9112   11.032   0.8895   11.483   1.9016   10.635   1.6712   33.668   2.8240   32.436   2.5761 1.231697 3.822469 
1 1 1  -28    3   21 o   14.122   3.0832   1.9148   0.7271   3.2502   1.5452   0.7281   1.3732   17.383   4.4306   10.862   4.2888 6.521053 6.166374 
1 1 1  -28    3   22 o   17.528   3.2440   3.0729   0.9151   0.7649   1.6742   5.8552   2.0183   11.692   4.6939   23.364   4.4791 -11.67170 6.488087 
1 1 1  -28    3   23 o   43.823   1.9106   19.524   1.1835   20.186   2.4269   18.893   2.3101   44.543   2.7242   43.104   2.6797 1.438568 3.821296 
1 1 1  -28    3   24 o   36.371   2.0983   13.600   1.0615   14.116   1.9507   12.985   2.3286   37.224   2.6203   35.518   3.2780 1.705898 4.196588 
1 1 1  -28    3   25 o   65.232   1.6078   42.866   1.4730   48.633   3.2410   38.062   2.7003   69.195   2.3419   61.269   2.2036 7.925907 3.215644 
1 1 1  -28    3   26 o   27.080   2.6104   7.5150   0.9740   8.7951   2.3347   6.5987   1.6712   28.911   4.0378   25.248   3.3094 3.662287 5.220756 
1 1 1  -28    3   27 o   38.910   2.1229   15.683   1.1539   12.475   2.2364   19.102   2.3839   34.692   3.2233   43.129   2.7636 -8.437733 4.245850 
1 1 1  -28    3   28 o   39.321   2.0010   15.876   1.1004   14.985   1.9968   16.970   2.4515   38.189   2.6144   40.453   3.0300 -2.264622 4.001956 
1 1 1  -28    3   29 o   50.515   1.9416   26.647   1.3595   23.461   2.9123   29.436   2.5498   47.448   3.0689   53.581   2.3793 -6.133144 3.883210 
1 1 1  -28    3   30 o   28.390   2.5336   8.2104   0.9743   5.3330   1.6251   12.518   2.4330   22.405   3.6267   34.375   3.5390 -11.96991 5.067276 
1 1 1  -28    3   31 o   27.312   3.1220   8.3074   1.1549   8.5739   2.6020   8.0947   2.0767   27.227   4.9621   27.396   3.7900 -0.1691284 6.243917 
1 1 1  -28    3   32 o   33.964   2.3121   12.192   1.0963   9.4710   2.0122   15.449   2.4084   29.759   3.3807   38.168   3.1550 -8.409052 4.624259 
1 1 1  -28    3   33 o   37.292   2.2792   14.895   1.1935   12.371   2.2487   17.750   2.5436   33.857   3.3209   40.728   3.1227 -6.871662 4.558457 
1 1 1  -28    3   34 o   25.299   3.3095   7.3926   1.1225   8.3067   2.6726   6.7307   1.9354   26.000   5.3233   24.599   3.9338 1.400906 6.619098 
1 1 1  -28    3   35 o   19.238   3.4313   4.5595   0.9373   4.9889   1.8094   4.0980   1.9446   20.414   4.5495   18.062   5.1377 2.352373 6.862505 
1 1 1  -28    4    1 o   74.426   1.6428   55.623   1.7205   47.631   3.3239   64.199   3.5666   68.871   2.4131   79.980   2.2297 -11.10980 3.285526 
1 1 1  -28    4    2 o   40.075   1.7166   16.157   0.9659   13.461   1.8708   19.034   1.9968   36.604   2.5555   43.546   2.2928 -6.941799 3.433281 
1 1 1  -28    4    3 o   53.762   1.5037   29.167   1.1321   26.478   2.3685   31.629   2.1688   51.358   2.3059   56.165   1.9308 -4.806427 3.007477 
1 1 1  -28    4    4 o   71.038   1.4960   50.617   1.5002   50.888   3.1150   50.365   2.8938   71.213   2.1871   70.862   2.0419 0.3507385 2.992092 
1 1 1  -28    4    5 o   88.328   1.4662   78.275   1.8304   79.015   3.6004   77.510   3.7233   88.758   2.0282   87.897   2.1180 0.8613129 2.932466 
1 1 1  -28    4    6 o   51.861   1.4641   27.127   1.0655   24.011   2.1750   30.121   2.0890   48.912   2.2233   54.810   1.9056 -5.897388 2.928255 
1 1 1  -28    4    7 o   62.860   1.5102   39.641   1.3420   39.257   2.6327   40.040   2.7371   62.552   2.1044   63.167   2.1666 -0.6147842 3.020374 
1 1 1  -28    4    8 o   81.194   1.6438   66.195   1.8856   61.784   3.7048   70.767   3.8400   78.434   2.3617   83.953   2.2870 -5.519417 3.287571 
1 1 1  -28    4    9 o  124.075   1.6204  153.911   2.8317  139.257   5.2961  170.751   6.0856  117.766   2.2486  130.384   2.3337 -12.61819 3.240738 
1 1 1  -28    4   10 o   79.753   1.5093   63.857   1.6806   63.894   3.0781   63.812   3.7018   79.808   1.9285   79.699   2.3223 0.1084747 3.018649 
1 1 1  -28    4   11 o  141.937   2.0372  198.983   3.5658  216.475   10.439  189.908   5.4159  146.304   3.5674  137.570   1.9684 8.734299 4.074477 
1 1 1  -28    4   12 o   80.086   1.6385   60.317   1.5887   78.241   5.0289   52.040   2.3224   88.120   2.8534   72.051   1.6116 16.06874 3.277099 
1 1 1  -28    4   13 o   16.712   3.3737   2.9288   0.8383   2.7003   1.7603   3.1365   1.6005   16.199   4.9646   17.226   4.5696 -1.027258 6.747445 
1 1 1  -28    4   14 o  112.071   1.6369  126.286   2.5936  131.042   5.2746  121.685   5.1026  114.148   2.3104  109.994   2.3195 4.153389 3.273849 
1 1 1  -28    4   15 o   52.772   2.3634   28.026   2.4945   28.026   2.4945  ?   ?    52.772   2.3634  ?   ?       ?      ? 
1 1 1  -28    4   16 o   82.545   1.5525   69.149   1.7828   76.013   3.3608   61.394   3.7970   87.000   1.9315   78.090   2.4312 8.909874 3.105030 
1 1 1  -28    4   17 o   88.860   1.4856   79.340   1.8638   72.487   3.6188   86.618   3.8431   84.899   2.1312   92.821   2.0701 -7.922012 2.971142 
1 1 1  -28    4   18 o   17.591   3.6387   3.1770   1.0166   1.7080   2.0029   4.6909   2.0644   14.287   5.2884   20.895   4.9994 -6.607768 7.277440 
1 1 1  -28    4   19 o   34.064   2.1723   11.767   1.0459   11.234   2.0736   12.309   2.1105   33.279   3.1155   34.849   3.0280 -1.569820 4.344586 
1 1 1  -28    4   20 o   14.373   3.4802   1.9389   0.8757   1.1827   1.9384   2.5620   1.5974   13.120   5.1179   15.626   4.7175 -2.505639 6.960433 
1 1 1  -28    4   21 f   47.713   1.6697   22.934   1.1158   23.879   2.4545   22.146   2.0459   48.575   2.5265   46.850   2.1835 1.725136 3.339308 
1 1 1  -28    4   22 o   10.915   3.2374   0.2987   0.8397   0.4547   1.7818   0.1597   1.5882   11.429   4.7441   10.401   4.4063 1.028013 6.474723 
1 1 1  -28    4   23 o   39.500   2.1343   15.982   1.1853   15.139   2.4730   16.758   2.2764   38.440   3.2166   40.560   2.8062 -2.119282 4.268628 
1 1 1  -28    4   24 o   44.419   2.0299   20.226   1.2655   20.930   2.3962   19.440   2.6819   45.314   2.6440   43.524   3.0809 1.789799 4.059858 
1 1 1  -28    4   25 o   26.378   2.8060   7.4432   0.9956   6.5249   2.1443   8.2391   1.8586   24.490   4.5482   28.266   3.2877 -3.776140 5.612013 
1 1 1  -28    4   26 o   23.752   2.4499   5.8653   0.8198   6.5956   1.6773   5.1671   1.6036   25.235   3.3233   22.269   3.6004 2.965870 4.899748 
1 1 1  -28    4   27 o   44.112   2.0930   20.064   1.3054   20.017   2.5774   20.112   2.6450   44.076   2.9238   44.149   2.9956 -0.7241058E-01 4.185931 
1 1 1  -28    4   28 o   16.287   3.7596   2.8777   1.0370   3.6956   1.7940   1.7572   2.4576   18.049   4.8609   14.525   5.7368 3.523457 7.519264 
1 1 1  -28    4   29 f   21.601   3.1425   4.9881   0.9508   8.6630   2.3101   2.4177   1.6159   28.391   4.0685   14.812   4.7906 13.57840 6.285080 
1 1 1  -28    4   30 o   25.520   2.8501   7.1143   0.9831   7.3667   1.8002   6.8106   2.1658   26.426   3.4061   24.614   4.5706 1.811890 5.700171 
1 1 1  -28    4   31 o   40.933   2.0563   17.728   1.1691   14.862   2.4207   20.404   2.2610   37.485   3.2289   44.381   2.5472 -6.895813 4.112697 
1 1 1  -28    4   32 o   31.259   2.5281   10.575   1.0705   10.844   1.8616   10.211   2.5190   32.117   2.8982   30.401   4.1430 1.715837 5.056136 
1 1 1  -28    4   33 o   48.265   2.0742   24.668   1.4119   22.349   2.6757   27.258   2.9891   45.888   2.9155   50.642   2.9512 -4.753746 4.148447 
1 1 1  -28    4   34 o   21.528   3.3233   5.5172   0.9735   5.3944   1.7664   5.6678   2.1688   21.580   4.2440   21.477   5.1153 0.1028252 6.646622 
1 1 1  -28    4   35 o   15.671   3.1204   0.8922   0.9456  -3.0474   1.4776   7.8950   2.6266   6.3126   3.1270   25.029   5.4009 -18.71595 6.240761 
1 1 1  -28    5    1 o   56.585   1.5697   32.143   1.2555   31.589   2.5405   32.683   2.4822   56.100   2.2643   57.071   2.1747 -0.9710884 3.139466 
1 1 1  -28    5    2 o  108.377   1.7363  117.992   2.6551  106.303   5.1886  130.240   5.4374  102.866   2.5220  113.888   2.3872 -11.02127 3.472640 
1 1 1  -28    5    3 o  118.951   1.6600  142.053   2.7900  141.840   5.4467  142.277   5.7201  118.871   2.2910  119.031   2.4028 -0.1601181 3.319927 
1 1 1  -28    5    4 f   56.067   1.5076   31.373   1.1854   33.767   2.6143   29.387   2.1688   58.003   2.2536   54.131   2.0033 3.872162 3.015276 
1 1 1  -28    5    5 o  119.327   1.7376  142.603   2.9246  154.829   6.1962  131.675   5.5388  124.148   2.4955  114.505   2.4186 9.642723 3.475206 
1 1 1  -28    5    6 o   74.193   1.5600   55.237   1.6357   55.585   3.3485   54.906   3.1979   74.416   2.2498   73.970   2.1616 0.4452286 3.120014 
1 1 1  -28    5    7 o  108.097   1.7570  117.499   2.6798  106.583   5.2838  128.732   5.4374  102.982   2.5654  113.212   2.4014 -10.23054 3.514009 
1 1 1  -28    5    8 o   44.633   1.7414   19.956   1.0962   21.701   2.3255   18.401   2.0736   46.469   2.5022   42.798   2.4226 3.671528 3.482783 
1 1 1  -28    5    9 o   86.173   1.6625   74.597   2.0260   74.542   4.0581   74.653   4.0458   86.140   2.3555   86.206   2.3466 -0.6536865E-01 3.324922 
1 1 1  -28    5   10 o   86.609   1.4508   75.281   1.7750   70.063   3.4867   80.692   3.6157   83.546   2.0867   89.671   2.0161 -6.124832 2.901554 
1 1 1  -28    5   11 o   99.135   2.0972   90.672   2.2784  121.347   8.3282   79.119   3.1365  109.445   3.8047   88.824   1.7656 20.62119 4.194417 
1 1 1  -28    5   12 o   72.636   1.7539   54.401   1.5956   48.286   4.2639   58.058   2.5498   69.178   3.0819   76.095   1.6754 -6.916901 3.507826 
1 1 1  -28    5   13 o   36.981   1.7921   13.833   0.9263   16.767   1.9046   11.056   1.8033   40.836   2.3321   33.127   2.7217 7.708427 3.584194 
1 1 1  -28    5   14 o   90.337   1.4130   81.302   1.7915   92.811   3.9598   71.793   3.2717   96.117   2.0599   84.558   1.9346 11.55833 2.825907 
1 1 1  -28    5   15 o  114.651   1.5384  132.154   2.4944  133.749   5.0196  130.578   4.9582  115.339   2.1760  113.964   2.1753 1.374954 3.076895 
1 1 1  -28    5   16 o   29.029   2.1339   8.7613   0.8256   12.693   1.7265   5.1579   1.5821   35.507   2.4312   22.551   3.5078 12.95567 4.267893 
1 1 1  -28    5   17 o   82.075   1.4545   67.709   1.6846   68.168   3.5082   67.286   3.2410   82.326   2.1307   81.824   1.9805 0.5021057 2.908957 
1 1 1  -28    5   18 o   39.959   2.0081   16.142   1.1338   17.182   2.3163   15.145   2.2211   41.223   2.8094   38.694   2.8700 2.529606 4.016224 
1 1 1  -28    5   19 o   29.148   2.0607   8.6060   0.8484   9.2283   1.7234   8.0026   1.6712   30.194   2.8539   28.103   2.9733 2.091146 4.121325 
1 1 1  -28    5   20 o   22.942   2.3095   5.3695   0.7470   5.0350   1.5206   5.6924   1.4684   22.218   3.4220   23.666   3.1024 -1.447237 4.619004 
1 1 1  -28    5   21 o   40.929   1.8528   16.848   1.0655   14.739   1.9599   19.360   2.3347   38.153   2.5685   43.704   2.6710 -5.550800 3.705628 
1 1 1  -28    5   22 o   37.398   2.1153   14.445   1.0876   15.904   1.9937   12.693   2.3931   39.607   2.5169   35.188   3.4004 4.419411 4.230536 
1 1 1  -28    5   23 o   19.542   3.2885   4.2106   0.9043   5.0627   1.7142   3.2594   1.9139   21.749   4.0911   17.335   5.1496 4.413347 6.576932 
1 1 1  -28    5   24 o   34.020   2.3901   11.964   1.1348   14.875   2.3839   9.3204   2.1658   38.051   3.1325   29.990   3.6108 8.061440 4.780207 
1 1 1  -28    5   25 o   42.252   2.1820   18.475   1.2894   15.526   2.5928   21.393   2.5651   38.774   3.3434   45.730   2.8046 -6.955853 4.364019 
1 1 1  -28    5   26 o   22.364   2.4513   5.2027   0.7717   5.3023   1.4746   5.0934   1.6189   22.638   3.2569   22.089   3.6646 0.5485992 4.902657 
1 1 1  -28    5   27 o   37.429   1.9965   14.452   1.0495   12.273   2.0613   16.712   2.1381   34.483   2.9889   40.374   2.6479 -5.891289 3.993076 
1 1 1  -28    5   28 o   62.977   1.7803   40.366   1.5729   33.853   2.8846   48.175   3.4591   57.441   2.5109   68.513   2.5244 -11.07189 3.560541 
1 1 1  -28    5   29 o   41.219   1.8253   17.638   1.0436   16.199   2.2733   18.859   1.9292   39.505   2.8772   42.933   2.2468 -3.428185 3.650541 
1 1 1  -28    5   30 o   29.974   2.9697   9.7279   1.2580   10.239   2.5774   9.2406   2.4576   30.747   4.1913   29.200   4.2082 1.546509 5.939369 
1 1 1  -28    5   31 f   44.472   1.8606   20.452   1.1650   22.598   2.5129   18.598   2.1719   46.595   2.6966   42.350   2.5642 4.244595 3.721109 
1 1 1  -28    5   32 o   12.744   3.8410   0.8020   1.2188   0.2396   2.3347   1.4162   2.5498   11.808   5.1756   13.681   5.6768 -1.873926 7.682002 
1 1 1  -28    5   33 o   21.746   3.5994   5.5793   1.0699   3.7970   1.8125   8.1469   2.6112   17.657   4.9402   25.836   5.2362 -8.178673 7.198824 
1 1 1  -28    5   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28    5   35 o   18.298   4.2021   4.4642   1.2934   5.5941   2.4852   3.2379   2.6972   20.579   5.7937   16.017   6.0880 4.562492 8.404170 
1 1 1  -28    6    1 o  133.172   2.4510   0.0000   0.0000  ?   ?   178.139   6.5280  ?   ?   133.172   2.4510      ?      ? 
1 1 1  -28    6    2 o   47.595   1.5446   22.698   1.0364   25.599   2.1658   20.036   1.9876   50.510   2.1439   44.680   2.2243 5.830208 3.089265 
1 1 1  -28    6    3 o   20.930   3.1105   4.5615   0.9214   6.8291   1.9599   2.5498   1.7388   25.997   3.7695   15.863   4.9489 10.13366 6.221007 
1 1 1  -28    6    4 o   62.526   1.4783   39.222   1.3050   35.909   2.5559   42.679   2.6665   59.823   2.1362   65.229   2.0439 -5.405769 2.956537 
1 1 1  -28    6    5 o   32.202   2.1367   10.463   0.9363   10.586   1.6220   10.294   2.2149   32.461   2.4984   31.942   3.4671 0.5188141 4.273465 
1 1 1  -28    6    6 o   11.638   3.3133   0.6047   0.8451   0.2120   1.7295   0.9800   1.6527   11.058   4.6370   12.218   4.7339 -1.160038 6.626621 
1 1 1  -28    6    7 o   60.719   1.5849   36.707   1.3480   44.977   2.9676   29.823   2.4699   66.937   2.2167   54.501   2.2659 12.43547 3.169844 
1 1 1  -28    6    8 o   75.241   1.5711   56.605   1.6630   52.927   3.0904   60.890   3.6004   72.618   2.1279   77.864   2.3120 -5.245461 3.142145 
1 1 1  -28    6    9 o   84.464   1.5199   71.621   1.8155   71.777   3.6250   71.464   3.6372   84.557   2.1435   84.370   2.1555 0.1866150 3.039878 
1 1 1  -28    6   10 f   77.530   1.6435   60.401   1.8017   59.136   3.6004   61.667   3.6065   76.714   2.3466   78.346   2.3017 -1.631859 3.286996 
1 1 1  -28    6   11 o   79.335   1.8150   63.992   1.9978   56.390   4.2824   70.641   3.7448   74.813   2.8621   83.857   2.2328 -9.043922 3.630010 
1 1 1  -28    6   12 o   77.004   1.8108   55.410   1.6319   72.625   5.4374   48.028   2.3316   84.801   3.2060   69.207   1.6845 15.59348 3.621624 
1 1 1  -28    6   13 o   31.945   1.8164   10.411   0.8008   11.585   1.4868   9.0409   1.7357   33.952   2.1896   29.938   2.8987 4.013626 3.632797 
1 1 1  -28    6   14 o   25.386   2.3157   6.4946   0.8126   6.7400   1.8739   6.3068   1.4346   25.773   3.6354   24.999   2.8693 0.7736225 4.631356 
1 1 1  -28    6   15 o   81.529   1.4916   66.790   1.7091   67.086   3.6587   66.530   3.2072   81.673   2.2399   81.386   1.9703 0.2867126 2.983181 
1 1 1  -28    6   16 o   10.644   2.9641   0.1419   0.7469   1.5759   1.4223  -1.4438   1.5729   12.998   4.4922   8.2902   3.8682 4.707931 5.928120 
1 1 1  -28    6   17 o   85.880   1.5661   74.027   1.8972   81.727   4.0028   67.089   3.6065   90.113   2.2210   81.648   2.2086 8.464943 3.132197 
1 1 1  -28    6   18 o   15.514   2.9153   2.3276   0.7879   4.5035   1.5084  -0.0522   1.6497   20.702   3.7836   10.326   4.4361 10.37642 5.830521 
1 1 1  -28    6   19 o   8.6983   2.7814  -0.6108   0.6776  -0.5560   1.7572  -0.6451   1.1028   9.9411   4.4118   7.4554   3.3883 2.485731 5.562761 
1 1 1  -28    6   20 o   44.713   1.8075   20.069   1.1327   18.257   2.0582   22.287   2.5190   42.511   2.4208   46.915   2.6847 -4.403973 3.614971 
1 1 1  -28    6   21 o   44.844   1.7948   20.362   1.1382   20.158   2.2856   20.564   2.2671   44.616   2.5614   45.073   2.5150 -0.4566383 3.589663 
1 1 1  -28    6   22 o   41.073   1.8062   17.115   1.0480   15.938   2.0613   18.334   2.1320   39.625   2.6010   42.522   2.5069 -2.896877 3.612481 
1 1 1  -28    6   23 o   37.193   1.8430   14.090   0.9664   14.804   1.8893   13.342   1.9784   38.190   2.4735   36.196   2.7329 1.994217 3.686027 
1 1 1  -28    6   24 o   14.104   3.0758   1.0077   0.8315  -1.5114   1.3855   4.7892   2.0797   7.4442   3.5133   20.764   5.0496 -13.32017 6.151518 
1 1 1  -28    6   25 o   85.235   1.6016   73.857   1.9260   76.868   3.7693   70.711   3.9383   87.070   2.1646   83.401   2.3611 3.668144 3.203104 
1 1 1  -28    6   26 o   43.711   1.9691   19.678   1.2022   24.020   2.4852   15.609   2.3286   48.486   2.5628   38.937   2.9902 9.549873 3.938210 
1 1 1  -28    6   27 o   46.731   1.7522   22.343   1.1494   18.533   2.2118   26.465   2.3931   42.529   2.6004   50.934   2.3492 -8.405212 3.504418 
1 1 1  -28    6   28 o   50.287   1.8473   26.115   1.3055   29.009   2.5866   23.166   2.6358   53.205   2.4308   47.369   2.7822 5.836365 3.694514 
1 1 1  -28    6   29 o   29.665   2.7510   9.4144   1.1532   9.0409   2.2364   9.8120   2.3808   29.081   3.8452   30.249   3.9353 -1.168436 5.502005 
1 1 1  -28    6   30 o   25.475   3.0925   7.3128   1.0353   8.2330   1.8524   6.1471   2.3470   27.973   3.3111   22.977   5.2242 4.996271 6.185081 
1 1 1  -28    6   31 o   11.431   3.2134  -0.2469   0.9472  -3.0044   1.8493   2.6481   1.9415   7.5901   3.7051   15.272   5.2512 -7.681515 6.426738 
1 1 1  -28    6   32 o   18.001   3.9915   3.9626   1.1815   2.6511   2.4422   5.1917   2.2886   15.445   5.8150   20.557   5.4693 -5.112303 7.982977 
1 1 1  -28    6   33 o   27.639   2.9605   8.7172   1.1041   9.4771   2.0705   7.8490   2.3654   29.517   3.5073   25.761   4.7705 3.756916 5.921057 
1 1 1  -28    6   34 o   8.3733   2.7586  -1.0796   0.7751  -0.2458   1.7695  -1.7295   1.3793   9.7592   4.3745   6.9874   3.3619 2.771799 5.517162 
1 1 1  -28    6   35 o   16.653   4.1171   3.4094   1.2701   1.5299   2.4177   5.4897   2.6757   13.247   5.5140   20.059   6.1155 -6.812755 8.234275 
1 1 1  -28    7    1 o   13.792   3.6760   1.2094   1.0323   2.3347   1.9599  -0.0430   2.1811   15.626   5.2779   11.959   5.1180 3.667221 7.351921 
1 1 1  -28    7    2 o  127.195   1.7048  160.565   3.0308  139.607   5.4221  187.128   6.8721  117.921   2.2990  136.469   2.5178 -18.54819 3.409539 
1 1 1  -28    7    3 o   86.076   1.4971   74.206   1.8192   80.711   3.8001   68.232   3.4898   89.688   2.1185   82.464   2.1159 7.223824 2.994199 
1 1 1  -28    7    4 o   59.431   1.4705   35.420   1.2343   34.950   2.3869   35.924   2.5559   59.028   2.0219   59.834   2.1358 -0.8060417 2.941059 
1 1 1  -28    7    5 o   56.183   1.6278   31.688   1.2905   31.844   2.6880   31.543   2.4822   56.308   2.3869   56.059   2.2139 0.2498360 3.255530 
1 1 1  -28    7    6 o  122.299   1.5996  149.827   2.7602  159.434   5.8276  141.183   5.2439  126.004   2.3124  118.594   2.2109 7.409966 3.199266 
1 1 1  -28    7    7 o   24.695   2.5406   6.1325   0.8800   5.0104   1.6404   7.4312   1.8985   22.263   3.6843   27.127   3.4993 -4.864107 5.081247 
1 1 1  -28    7    8 o   28.495   2.7580   8.2240   1.1071   7.1823   2.1473   9.3327   2.2856   26.620   4.0334   30.370   3.7628 -3.750832 5.516057 
1 1 1  -28    7    9 o   76.919   1.5084   59.175   1.6347   64.395   3.5021   54.605   3.0659   80.081   2.1866   73.757   2.0783 6.323769 3.016737 
1 1 1  -28    7   10 o  123.176   1.6133  152.439   2.8100  151.413   5.6494  153.456   5.5910  122.758   2.3010  123.593   2.2619 -0.8352432 3.226573 
1 1 1  -28    7   11 o   58.166   2.0362   34.123   1.3798   34.013   4.2639   34.176   2.0398   57.955   3.6787   58.377   1.7471 -0.4220390 4.072464 
1 1 1  -28    7   12 o   83.629   1.7346   70.741   1.8547   68.834   4.9459   71.885   2.9676   82.601   2.9939   84.656   1.7527 -2.055450 3.469180 
1 1 1  -28    7   13 o   66.001   1.3952   43.775   1.2959   44.338   2.4637   43.149   2.7341   66.466   1.8534   65.537   2.0859 0.9288940 2.790353 
1 1 1  -28    7   14 o   78.177   1.3629   61.362   1.5064   62.309   3.0628   60.445   2.9645   78.768   1.9442   77.586   1.9104 1.181908 2.725724 
1 1 1  -28    7   15 o   24.207   2.1853   5.9159   0.7414   6.0273   1.6159   5.8214   1.3701   24.398   3.3115   24.016   2.8525 0.3817959 4.370647 
1 1 1  -28    7   16 o   85.818   1.5643   73.846   1.8852   77.510   4.1042   70.733   3.4867   87.751   2.3385   83.885   2.0783 3.866219 3.128571 
1 1 1  -28    7   17 o   79.423   1.6012   63.716   1.7868   60.015   3.7355   67.111   3.4253   77.166   2.4205   81.680   2.0968 -4.514374 3.202347 
1 1 1  -28    7   18 o   21.586   3.0125   4.9449   0.8978   6.7768   1.8493   3.2164   1.7449   25.794   3.5848   17.377   4.8425 8.417017 6.024972 
1 1 1  -28    7   19 o  129.337   1.7795  167.807   3.1892  178.750   7.3544  159.428   5.6310  132.902   2.7668  125.771   2.2386 7.130798 3.559014 
1 1 1  -28    7   20 o   54.361   1.5609   29.724   1.1968   32.686   2.5313   27.067   2.2702   56.919   2.2236   51.803   2.1912 5.116104 3.121807 
1 1 1  -28    7   21 o  105.235   1.6478  111.508   2.4303  117.439   5.3483  106.568   4.4544  107.715   2.4826  102.755   2.1675 4.959564 3.295678 
1 1 1  -28    7   22 o   60.598   1.5225   36.860   1.2955   40.987   2.8508   33.423   2.3747   63.660   2.2391   57.536   2.0636 6.124073 3.045032 
1 1 1  -28    7   23 f   41.852   1.9689   18.170   1.1198   15.713   2.5252   20.128   2.0122   39.127   3.2269   44.577   2.2569 -5.449909 3.937819 
1 1 1  -28    7   24 o   23.260   3.0765   5.7090   0.9410   6.2884   2.3562   5.3238   1.5667   23.824   5.0937   22.696   3.4515 1.127260 6.152962 
1 1 1  -28    7   25 f   40.059   1.9598   16.671   1.0849   19.802   2.1043   13.339   2.2395   44.120   2.3847   35.997   3.1106 8.123089 3.919571 
1 1 1  -28    7   26 o   56.607   1.7127   32.689   1.3701   34.170   2.7433   31.212   2.7371   57.913   2.3685   55.302   2.4747 2.610538 3.425483 
1 1 1  -28    7   27 o   16.426   3.9403   2.9098   1.1024   3.4406   2.1596   2.3562   2.2518   17.482   5.5267   15.371   5.6177 2.110888 7.880584 
1 1 1  -28    7   28 o   45.637   1.7074   21.329   1.1013   22.315   2.2641   20.395   2.1443   46.658   2.4262   44.616   2.4030 2.042030 3.414794 
1 1 1  -28    7   29 o   49.397   2.1543   25.446   1.5031   26.766   3.1242   24.223   2.8969   50.601   3.0871   48.192   3.0056 2.409859 4.308564 
1 1 1  -28    7   30 o   56.698   1.6842   32.913   1.3454   29.030   2.5405   37.285   2.8600   53.150   2.3900   60.246   2.3736 -7.095245 3.368399 
1 1 1  -28    7   31 o   66.881   1.9001   46.603   1.7947   46.525   3.4836   46.685   3.7018   66.907   2.6034   66.856   2.7685 0.5056000E-01 3.800248 
1 1 1  -28    7   32 o   26.027   3.2232   7.5744   1.0889   6.8413   1.7848   8.7214   2.7924   25.171   3.5454   26.882   5.3839 -1.710608 6.446402 
1 1 1  -28    7   33 o   8.2832   2.6864  -2.2787   0.7938   0.7895   1.6835  -5.0166   1.5022   11.150   4.6188   5.4160   2.7449 5.734406 5.372852 
1 1 1  -28    7   34 o   17.141   4.2104   3.8287   1.2467   3.7079   2.3439   3.9659   2.6634   16.957   5.7718   17.326   6.1314 -0.3690014 8.420731 
1 1 1  -28    7   35 o   36.305   2.2381   14.301   1.1428   14.988   2.2057   13.563   2.3716   37.395   2.9492   35.216   3.3672 2.179020 4.476152 
1 1 1  -28    8    1 o  112.813   1.6228  127.519   2.5811  121.743   4.8814  134.001   5.4774  110.124   2.2163  115.502   2.3711 -5.378502 3.245652 
1 1 1  -28    8    2 o   64.905   1.6305   41.894   1.4804   47.398   3.3331   37.497   2.6634   68.689   2.4263   61.122   2.1788 7.566986 3.260959 
1 1 1  -28    8    3 o   42.139   1.8219   18.027   1.0690   15.633   2.2426   20.208   2.0429   39.415   2.8448   44.863   2.2768 -5.447266 3.643720 
1 1 1  -28    8    4 o   96.186   1.3943   92.794   1.8907   92.701   3.6157   92.897   3.9629   96.148   1.8803   96.224   2.0592 -0.7548523E-01 2.788507 
1 1 1  -28    8    5 o   66.457   1.4633   43.816   1.3567   49.831   3.0966   39.125   2.4146   70.456   2.1975   62.458   1.9330 7.998791 2.926683 
1 1 1  -28    8    6 o   28.000   2.4425   7.8913   0.9636   8.4296   2.0613   7.4189   1.8094   28.885   3.5681   27.116   3.3365 1.769526 4.885010 
1 1 1  -28    8    7 o   86.323   1.4735   74.746   1.7919   75.556   3.7878   74.020   3.4007   86.751   2.1831   85.895   1.9796 0.8560867 2.947003 
1 1 1  -28    8    8 o   11.452   3.3758  -0.0627   0.9682   1.1459   1.7510  -1.5575   2.1658   12.763   4.8895   10.142   4.6559 2.621378 6.751607 
1 1 1  -28    8    9 o   83.639   1.6690   70.357   1.9626   71.227   3.7110   69.381   4.1656   84.215   2.2033   83.064   2.5075 1.151222 3.337949 
1 1 1  -28    8   10 o   48.212   2.2060   23.562   1.4218   22.868   3.4836   24.041   2.4023   47.528   3.6648   48.897   2.4565 -1.368603 4.411956 
1 1 1  -28    8   11 o   50.346   2.0575   25.528   1.2264   25.627   3.7140   25.479   1.8309   50.294   3.6923   50.397   1.8165 -0.1027794 4.114953 
1 1 1  -28    8   12 o   83.774   1.8701   69.014   1.8273   75.513   5.8061   66.030   2.6665   86.402   3.3599   81.147   1.6430 5.254959 3.740130 
1 1 1  -28    8   13 o   80.193   1.5316   64.565   1.7272   65.824   3.7018   63.464   3.2379   80.901   2.2878   79.484   2.0368 1.416138 3.063136 
1 1 1  -28    8   14 o   69.788   1.4788   48.485   1.4365   53.499   3.2901   44.599   2.5498   72.932   2.2556   66.644   1.9130 6.287903 2.957573 
1 1 1  -28    8   15 o   55.048   1.4543   30.364   1.1289   32.569   2.3992   28.404   2.1320   56.924   2.1074   53.172   2.0048 3.751972 2.908640 
1 1 1  -28    8   16 o  121.391   1.7248  147.671   2.9374  159.283   6.4666  138.006   5.3821  125.690   2.5724  117.091   2.2983 8.598778 3.449548 
1 1 1  -28    8   17 o   54.194   1.5201   29.557   1.1650   29.546   2.3194   29.568   2.3409   54.186   2.1402   54.203   2.1594 -0.1665878E-01 3.040266 
1 1 1  -28    8   18 o   20.824   3.0877   4.5859   0.8861   4.0796   1.9354   5.0135   1.6343   19.478   4.9548   22.170   3.6858 -2.692163 6.175367 
1 1 1  -28    8   19 o   18.308   3.5575   3.5613   0.9285   3.8738   2.1995   3.3331   1.6067   18.984   5.4851   17.633   4.5318 1.351173 7.115017 
1 1 1  -28    8   20 f   48.427   1.7778   23.587   1.2110   26.484   2.6327   21.120   2.2426   51.151   2.5735   45.704   2.4534 5.447411 3.555511 
1 1 1  -28    8   21 f   59.696   1.6185   36.315   1.3170   34.035   3.0474   38.050   2.3194   57.931   2.6302   61.461   1.8868 -3.530209 3.237008 
1 1 1  -28    8   22 o   60.493   1.6415   37.162   1.3852   35.807   3.0198   38.311   2.5590   59.397   2.5420   61.589   2.0774 -2.192104 3.282923 
1 1 1  -28    8   23 o   36.737   1.8800   13.898   0.9548   17.741   1.9599   10.248   1.8616   41.819   2.3434   31.655   2.9405 10.16403 3.760039 
1 1 1  -28    8   24 o   18.684   2.7976   3.7702   0.7518   1.8401   1.4377   5.8859   1.5759   13.472   4.5204   23.897   3.2973 -10.42539 5.595201 
1 1 1  -28    8   25 f   27.661   2.6416   7.9457   0.9839   8.1930   2.4115   7.7752   1.6620   27.824   4.3335   27.497   3.0220 0.3270206 5.283169 
1 1 1  -28    8   26 o   17.116   3.2891   2.9178   0.9119   5.9075   2.1197   0.6605   1.6005   23.076   4.7553   11.155   4.5454 11.92097 6.578280 
1 1 1  -28    8   27 o   58.058   1.6998   34.446   1.3952   33.208   2.7556   35.715   2.8262   56.995   2.4174   59.122   2.3902 -2.126442 3.399521 
1 1 1  -28    8   28 o   53.807   1.7436   29.786   1.3177   28.431   2.7740   31.012   2.5098   52.538   2.6400   55.076   2.2785 -2.537621 3.487300 
1 1 1  -28    8   29 o   56.591   1.7525   32.975   1.3993   29.755   2.7341   36.351   2.8662   53.717   2.5449   59.465   2.4100 -5.748665 3.504910 
1 1 1  -28    8   30 o   20.267   4.0706   4.9231   1.2468   3.6157   2.3992   6.3375   2.5958   17.543   5.8395   22.991   5.6727 -5.448410 8.141252 
1 1 1  -28    8   31 o   16.023   3.4999   2.5444   1.0157   0.0645   1.8586   5.5327   2.2395   10.579   4.6277   21.468   5.2519 -10.88810 6.999891 
1 1 1  -28    8   32 o   14.918   3.7645   2.3872   0.8845   3.4499   2.7156   1.8739   1.3117   16.840   6.1679   12.995   4.3178 3.844728 7.529040 
1 1 1  -28    8   33 o   15.728   3.3206   2.3078   1.0677   5.4436   1.9630  -1.4316   2.3409   21.446   4.7050   10.011   4.6871 11.43484 6.641250 
1 1 1  -28    8   34 f   14.981   3.8025   2.4867   1.0702   0.9708   1.9630   4.3039   2.3531   11.837   4.9505   18.124   5.7730 -6.287261 7.604977 
1 1 1  -28    8   35 o   20.953   3.6212   5.7105   1.1845   3.0106   2.6143   7.9473   2.1658   15.525   5.9666   26.380   4.1049 -10.85458 7.242316 
1 1 1  -28    9    1 o   39.314   1.7020   15.779   0.9217   13.277   1.9814   17.956   1.7234   36.327   2.7272   42.302   2.0370 -5.975338 3.404004 
1 1 1  -28    9    2 o  110.409   1.5514  121.900   2.4107  113.943   4.4913  131.119   5.2040  106.552   2.1075  114.266   2.2771 -7.714470 3.102744 
1 1 1  -28    9    3 f   28.988   2.2991   8.5029   0.9281   8.1869   2.0367   8.7675   1.7050   28.465   3.5776   29.510   2.8888 -1.044861 4.598241 
1 1 1  -28    9    4 o   44.460   1.8374   19.615   1.1355   25.802   2.5713   14.721   2.0337   50.663   2.5376   38.258   2.6578 12.40462 3.674721 
1 1 1  -28    9    5 o   22.526   3.0664   5.2677   0.9284   4.7954   1.6558   5.8706   2.1135   21.420   4.0135   23.632   4.6370 -2.212633 6.132710 
1 1 1  -28    9    6 o  109.884   1.5627  121.192   2.4267  118.960   4.7278  123.547   4.9859  108.853   2.1716  110.916   2.2476 -2.062973 3.125327 
1 1 1  -28    9    7 o   83.947   1.4768   70.770   1.7508   71.952   3.4191   69.529   3.5881   84.676   2.0189   83.217   2.1559 1.458847 2.953620 
1 1 1  -28    9    8 o   48.268   1.6345   23.396   1.0876   23.310   1.9231   23.507   2.5037   48.196   1.9951   48.341   2.5896 -0.1448059 3.268992 
1 1 1  -28    9    9 o   57.463   1.5127   32.994   1.2097   31.620   2.1658   34.732   2.7402   56.137   1.9290   58.789   2.3306 -2.651989 3.025325 
1 1 1  -28    9   10 o   25.236   3.5465   6.1275   0.9989   8.1930   3.4621   5.2900   1.4039   27.574   6.3964   22.899   3.0655 4.675829 7.093019 
1 1 1  -28    9   11 o   23.093   3.5752   5.4279   0.9818   5.9566   3.0966   5.1825   1.4377   23.535   6.4077   22.652   3.1734 0.8826561 7.150440 
1 1 1  -28    9   12 o   14.714   3.8222   1.7397   0.8896   1.6681   3.0290   1.7695   1.2595   16.150   6.3719   13.279   4.2230 2.871245 7.644301 
1 1 1  -28    9   13 o   45.131   1.5612   20.485   0.9937   20.616   1.9108   20.343   2.0705   45.292   2.1094   44.969   2.3022 0.3226814 3.122417 
1 1 1  -28    9   14 o   75.166   1.5245   56.770   1.6006   57.121   3.5267   56.479   2.9307   75.343   2.3404   74.989   1.9541 0.3539658 3.048920 
1 1 1  -28    9   15 o   81.732   1.5575   67.533   1.7828   62.122   3.7509   72.435   3.3976   78.555   2.3874   84.909   2.0007 -6.354210 3.114941 
1 1 1  -28    9   16 o   41.166   1.5873   17.310   0.9039   13.311   1.8186   21.261   1.7971   36.337   2.5025   45.996   1.9536 -9.659412 3.174698 
1 1 1  -28    9   17 o   88.006   1.4777   78.019   1.8306   76.186   3.8431   79.688   3.4959   86.986   2.2090   89.026   1.9634 -2.040703 2.955477 
1 1 1  -28    9   18 o   41.624   1.7000   17.411   0.9940   16.524   1.8371   18.457   2.1658   40.493   2.2683   42.755   2.5327 -2.261608 3.400021 
1 1 1  -28    9   19 o  158.702   2.0493  255.925   4.5843  242.666   9.4065  268.530   8.9426  154.572   3.0427  162.833   2.7459 -8.261749 4.098593 
1 1 1  -28    9   20 o   35.109   1.8110   12.596   0.8748   11.545   1.9569   13.446   1.5821   33.710   2.9025   36.508   2.1668 -2.797180 3.622040 
1 1 1  -28    9   21 o   27.276   2.5443   7.6355   0.9794   6.9120   1.8893   8.4142   2.0337   25.927   3.6435   28.625   3.5522 -2.698448 5.088517 
1 1 1  -28    9   22 o   23.867   2.7934   5.9984   0.9185   5.4866   1.8493   6.5034   1.8248   22.620   4.2444   25.114   3.6329 -2.494261 5.586828 
1 1 1  -28    9   23 o   12.767   3.7036   0.7589   1.0809   0.1659   2.2088   1.3271   2.1166   11.992   5.1419   13.542   5.3318 -1.550329 7.407223 
1 1 1  -28    9   24 o   65.824   1.8267   44.183   1.6916   43.616   3.5758   44.691   3.2102   65.348   2.7360   66.299   2.4210 -0.9512100 3.653335 
1 1 1  -28    9   25 o   51.615   1.7625   27.202   1.2832   29.691   2.5866   24.751   2.5467   54.000   2.3950   49.230   2.5865 4.769432 3.525070 
1 1 1  -28    9   26 o   40.534   1.7357   16.778   0.9944   17.025   1.9630   16.524   2.0152   40.854   2.4025   40.214   2.5056 0.6399422 3.471337 
1 1 1  -28    9   27 o   22.825   3.3323   6.0334   1.0432   3.7632   2.2886   7.9350   1.9169   18.128   5.6823   27.522   3.4826 -9.393318 6.664571 
1 1 1  -28    9   28 o   13.104   3.3636   1.3143   0.8930   2.9491   1.8125  -0.2734   1.7603   16.172   5.0542   10.035   4.4394 6.136911 6.727104 
1 1 1  -28    9   29 o   29.529   2.5066   9.2410   1.0417   9.3450   2.2118   9.1484   1.9692   29.592   3.7372   29.466   3.3414 0.1263523 5.013188 
1 1 1  -28    9   30 o   34.699   2.2832   12.622   1.1103   11.796   2.0275   13.621   2.4545   33.563   3.0205   35.835   3.4248 -2.272530 4.566438 
1 1 1  -28    9   31 o   26.978   3.1893   8.5676   1.0375   6.8813   2.6880   9.6276   1.6896   23.620   5.7386   30.335   2.7849 -6.715664 6.378674 
1 1 1  -28    9   32 o   21.317   3.4821   5.6623   1.0865   7.5172   1.9231   3.2532   2.4975   26.253   3.6626   16.381   5.9233 9.871981 6.964167 
1 1 1  -28    9   33 o   17.405   3.9353   3.7505   1.1109   4.2117   1.8801   3.0843   2.7156   18.668   4.9529   16.143   6.1167 2.524567 7.870516 
1 1 1  -28    9   34 o   33.553   2.4183   12.153   1.1047   13.305   2.6788   11.345   1.8801   34.477   3.8849   32.629   2.8810 1.848366 4.836554 
1 1 1  -28    9   35 o   10.600   3.0737   0.6074   0.7456   1.8033   1.7172  -0.3103   1.3179   12.858   4.8664   8.3426   3.7560 4.515656 6.147316 
1 1 1  -28   10    1 o   11.289   3.3544   0.1585   0.9091  -0.4608   2.0736   0.6420   1.6189   11.102   4.8720   11.475   4.6121 -0.3725433 6.708793 
1 1 1  -28   10    2 o   60.477   1.6062   36.704   1.3700   37.442   2.8785   36.035   2.6143   61.046   2.3576   59.908   2.1819 1.137794 3.212341 
1 1 1  -28   10    3 o   61.973   1.4046   38.269   1.2161   35.681   2.1903   41.500   2.7341   59.649   1.8360   64.297   2.1261 -4.648590 2.809158 
1 1 1  -28   10    4 o   42.805   1.8381   18.875   1.0749   23.135   2.0644   14.248   2.2426   48.005   2.1502   37.605   2.9817 10.40020 3.676150 
1 1 1  -28   10    5 o   75.008   1.4108   56.400   1.4945   52.101   2.8969   60.982   3.0874   72.056   2.0102   77.960   1.9801 -5.903816 2.821611 
1 1 1  -28   10    6 f   44.731   1.5917   20.016   1.0000   23.866   2.1443   16.650   1.8739   48.751   2.1992   40.711   2.3015 8.039734 3.183300 
1 1 1  -28   10    7 o   64.610   1.5818   41.792   1.4409   38.403   2.7187   45.613   3.0659   61.838   2.1983   67.383   2.2750 -5.545105 3.163513 
1 1 1  -28   10    8 o   48.448   1.5811   23.277   1.0691   20.269   1.9016   27.141   2.4422   44.930   2.1162   51.967   2.3498 -7.037060 3.162229 
1 1 1  -28   10    9 o   84.199   1.5638   71.254   1.8608   68.757   3.7417   73.725   3.7018   82.722   2.2616   85.676   2.1603 -2.953949 3.127601 
1 1 1  -28   10   10 o   62.989   1.4785   40.616   1.2711   34.170   2.8078   45.948   2.3224   58.290   2.4085   67.687   1.7156 -9.397678 2.957015 
1 1 1  -28   10   11 o   19.085   3.9560   2.9359   0.9702   7.4987   3.4775   1.1704   1.3455   26.293   6.6140   11.876   4.3424 14.41692 7.912060 
1 1 1  -28   10   12 o   32.911   2.7129   11.410   1.0661   9.7567   3.0136   12.316   1.6497   30.834   4.8869   34.987   2.3575 -4.153028 5.425803 
1 1 1  -28   10   13 o   77.660   1.3602   60.326   1.4734   63.044   3.3024   58.138   2.6604   79.204   2.0847   76.116   1.7476 3.088425 2.720320 
1 1 1  -28   10   14 o   58.061   1.4589   33.481   1.1637   36.735   2.7771   31.135   2.0029   60.427   2.2979   55.695   1.7981 4.731339 2.917807 
1 1 1  -28   10   15 o   41.072   1.7052   16.994   0.9900   16.374   1.9784   17.615   1.9814   40.317   2.4535   41.827   2.3686 -1.510429 3.410309 
1 1 1  -28   10   16 o   72.688   1.5538   53.308   1.5909   50.153   3.2717   56.294   3.0966   70.563   2.3183   74.813   2.0695 -4.250038 3.107612 
1 1 1  -28   10   17 o   94.805   1.6130   90.597   2.1607   88.486   4.3868   92.645   4.2578   93.697   2.3410   95.912   2.2196 -2.214935 3.225960 
1 1 1  -28   10   18 o   30.487   2.1977   9.4237   0.9466   8.9549   1.8309   9.9256   1.9599   29.706   3.0817   31.267   3.1342 -1.560904 4.395466 
1 1 1  -28   10   19 o   55.793   1.5877   31.400   1.2481   35.635   2.5835   27.442   2.4146   59.447   2.1730   52.138   2.3156 7.308865 3.175469 
1 1 1  -28   10   20 o   63.063   1.5259   40.101   1.3592   41.091   2.8170   39.177   2.6266   63.802   2.2076   62.324   2.1072 1.477566 3.051870 
1 1 1  -28   10   21 o   63.517   1.6030   40.962   1.4278   38.431   3.0106   43.245   2.7156   61.586   2.4442   65.449   2.0746 -3.863071 3.205961 
1 1 1  -28   10   22 o   11.709   3.1099   0.3261   0.8489  -1.9907   1.8401   2.3101   1.5759   8.5701   4.0459   14.848   4.7239 -6.277821 6.219714 
1 1 1  -28   10   23 o   56.367   1.5859   32.078   1.2569   34.560   2.7310   29.961   2.3286   58.344   2.3405   54.390   2.1406 3.953350 3.171743 
1 1 1  -28   10   24 o   25.139   2.6178   6.5758   0.9300   6.7676   1.8432   6.3805   1.8770   25.533   3.6094   24.745   3.7926 0.7881107 5.235624 
1 1 1  -28   10   25 f   27.874   2.3072   8.0003   0.8990   8.4879   2.0029   7.6032   1.6312   28.569   3.5054   27.179   3.0009 1.390196 4.614452 
1 1 1  -28   10   26 o   19.189   3.3152   3.9059   1.0908   0.4577   2.2303   7.2069   2.1350   12.298   5.2161   26.080   4.0933 -13.78233 6.630456 
1 1 1  -28   10   27 o   30.632   2.4330   9.5035   1.0124   7.7875   1.6712   12.141   2.5682   27.394   3.0502   33.870   3.7912 -6.476130 4.865908 
1 1 1  -28   10   28 o   36.262   2.0287   13.555   1.0196   14.334   2.3409   12.955   1.8063   37.042   3.1597   35.482   2.5454 1.560020 4.057486 
1 1 1  -28   10   29 o   50.875   1.9199   26.875   1.3734   28.668   2.6634   24.966   2.8355   52.749   2.5246   49.001   2.8933 3.748573 3.839879 
1 1 1  -28   10   30 o   39.415   2.3062   16.906   1.2158   13.022   2.6819   20.128   2.2241   34.716   3.8626   44.114   2.5209 -9.398010 4.612403 
1 1 1  -28   10   31 o   39.839   2.2323   16.954   1.2336   18.318   2.2979   15.372   2.6634   41.859   2.7447   37.819   3.5213 4.040741 4.464667 
1 1 1  -28   10   32 o   16.517   4.1301   3.3053   1.2083   2.3347   2.2180   4.4667   2.6542   14.547   5.5232   18.488   6.1420 -3.941090 8.260124 
1 1 1  -28   10   33 o   19.632   3.8193   4.8286   1.1004   4.3499   2.3685   5.2439   2.0552   18.456   5.7797   20.808   4.9943 -2.352020 7.638563 
1 1 1  -28   10   34 o   15.079   3.9163   2.5147   1.0973   1.0936   1.8862   4.4913   2.6235   11.897   4.9053   18.261   6.1063 -6.364585 7.832593 
1 1 1  -28   10   35 o   11.512   3.5592   0.2083   1.1299   1.9016   2.4361  -1.2564   2.1074   13.626   5.5892   9.3969   4.4082 4.229465 7.118324 
1 1 1  -28   11    1 o   47.640   1.7098   22.808   1.1443   26.966   2.3962   19.006   2.1903   51.806   2.3126   43.474   2.5191 8.331856 3.419669 
1 1 1  -28   11    2 o   53.250   1.5392   28.582   1.1473   29.906   2.1565   27.077   2.4515   54.593   1.9751   51.908   2.3613 2.684662 3.078479 
1 1 1  -28   11    3 o   87.269   1.5995   76.230   1.9663   82.028   4.2179   71.166   3.6833   90.354   2.3341   84.183   2.1877 6.170578 3.199038 
1 1 1  -28   11    4 o  101.217   1.4902  101.979   2.0872  110.088   4.8538   95.862   3.6618  104.676   2.3185   97.758   1.8729 6.917381 2.980448 
1 1 1  -28   11    5 o   46.610   1.7028   22.020   1.1090   18.927   2.2794   24.951   2.1596   43.372   2.6278   49.847   2.1662 -6.475056 3.405539 
1 1 1  -28   11    6 o   75.831   1.5267   57.751   1.6357   57.462   3.3485   58.027   3.1979   75.637   2.2135   76.024   2.1032 -0.3873138 3.053402 
1 1 1  -28   11    7 o   45.253   1.7853   20.498   1.1374   22.776   2.4545   18.530   2.1197   47.579   2.5794   42.927   2.4689 4.652081 3.570566 
1 1 1  -28   11    8 o   36.291   2.0822   13.288   1.0670   13.630   2.0890   12.930   2.1811   36.780   2.8398   35.803   3.0460 0.9777298 4.164457 
1 1 1  -28   11    9 o   78.405   1.5290   61.582   1.6807   63.999   3.6803   59.551   3.0935   79.793   2.3061   77.018   2.0083 2.774979 3.058022 
1 1 1  -28   11   10 o   20.682   3.4529   4.4445   0.9198   4.8230   2.5436   4.2301   1.4408   21.249   5.8173   20.115   3.7214 1.133852 6.905808 
1 1 1  -28   11   11 o   26.537   3.1279   6.6050   0.9211   9.4495   3.2195   5.4651   1.2902   29.794   5.6087   23.281   2.7710 6.512421 6.255866 
1 1 1  -28   11   12 o   21.785   3.7445   4.5541   0.9318   6.1471   3.3546   3.9414   1.2902   23.836   6.7378   19.734   3.2691 4.102129 7.488981 
1 1 1  -28   11   13 f   31.340   1.7911   9.8790   0.7900   11.449   1.6589   8.4511   1.5084   33.720   2.4597   28.959   2.6043 4.761787 3.582291 
1 1 1  -28   11   14 o   7.5579   2.4477  -1.2593   0.6280  -0.1014   1.2349  -2.4576   1.2780   8.8738   3.8258   6.2419   3.0543 2.631890 4.895452 
1 1 1  -28   11   15 o   31.717   2.0122   10.252   0.8834   13.203   1.8371   7.5172   1.7019   36.187   2.5383   27.247   3.1231 8.939812 4.024472 
1 1 1  -28   11   16 o   46.320   1.7591   22.361   1.0769   17.913   2.5098   25.703   1.8862   42.063   2.9834   50.576   1.8647 -8.512852 3.518221 
1 1 1  -28   11   17 o   25.089   2.9771   6.7579   0.9797   5.3299   2.1903   7.9135   1.7725   22.255   5.0377   27.923   3.1739 -5.668522 5.954165 
1 1 1  -28   11   18 o   11.968   3.3922   0.5760   0.8846   1.7019   1.9968  -0.3195   1.5882   14.218   5.2767   9.7183   4.2642 4.499459 6.784368 
1 1 1  -28   11   19 o   96.097   1.5581   93.167   2.1171   93.450   4.2854   92.891   4.1841   96.232   2.2266   95.962   2.1801 0.2703705 3.116171 
1 1 1  -28   11   20 o   23.568   2.6762   5.6367   0.8743   6.4389   2.0459   5.0381   1.5268   24.955   4.0993   22.182   3.4415 2.773062 5.352419 
1 1 1  -28   11   21 o   45.094   1.7746   20.617   1.1285   18.312   2.1842   23.080   2.3347   42.473   2.5713   47.716   2.4465 -5.243263 3.549192 
1 1 1  -28   11   22 o   14.710   3.6613   1.9857   0.9607   1.0291   1.7572   3.1396   2.1197   12.310   4.8544   17.111   5.4821 -4.800389 7.322507 
1 1 1  -28   11   23 o   53.914   1.8094   29.417   1.3707   34.600   2.9768   24.994   2.5405   58.290   2.5534   49.538   2.5642 8.751888 3.618736 
1 1 1  -28   11   24 o   50.636   1.8617   26.144   1.3317   27.931   2.7587   24.478   2.5743   52.304   2.6371   48.967   2.6286 3.336411 3.723462 
1 1 1  -28   11   25 o   12.667   3.5068   0.9088   0.9111   2.5160   2.2395  -0.1935   1.5360   15.749   5.6174   9.5843   4.1996 6.165141 7.013680 
1 1 1  -28   11   26 o   21.869   3.1376   5.4705   0.9229   3.6280   2.0951   6.9212   1.6497   17.908   5.4019   25.831   3.1932 -7.922979 6.275128 
1 1 1  -28   11   27 o   41.421   2.1506   17.883   1.2482   14.789   2.4422   21.117   2.5528   37.636   3.2445   45.206   2.8236 -7.569302 4.301107 
1 1 1  -28   11   28 o   11.953   3.5554   0.6249   1.0152   0.7188   1.8678   0.5130   2.2241   11.728   4.8619   12.179   5.1888 -0.4515495 7.110707 
1 1 1  -28   11   29 o   15.624   3.7578   2.5785   0.9365   3.7724   2.4699   1.8493   1.5084   17.931   5.9249   13.317   4.6237 4.613735 7.515513 
1 1 1  -28   11   30 o   16.139   3.7902   2.7807   1.0319   1.2380   1.7787   4.9121   2.4576   12.299   4.8733   19.978   5.8062 -7.678666 7.580316 
1 1 1  -28   11   31 f   14.053   3.7460   2.0187   0.9727   2.2548   2.4945   1.8678   1.5944   14.852   5.8032   13.253   4.7385 1.599512 7.491987 
1 1 1  -28   11   32 o   22.307   3.0855   6.0128   0.9498   8.8351   1.8739   3.1119   1.9261   28.638   3.2717   15.975   5.2322 12.66258 6.170935 
1 1 1  -28   11   33 o   43.043   2.3907   19.948   1.3644   19.443   2.2610   20.718   3.4406   43.019   2.6279   43.068   3.9944 -0.4944992E-01 4.781349 
1 1 1  -28   11   34 o   8.4823   2.8516  -1.9896   0.9410  -0.6513   1.9753  -3.2072   1.7971   9.7725   4.4696   7.1921   3.5424 2.580434 5.703200 
1 1 1  -28   12    1 o   33.974   1.9919   11.624   0.9556   12.604   1.9569   10.687   1.8678   35.379   2.7656   32.569   2.8674 2.809673 3.983766 
1 1 1  -28   12    2 o   67.677   1.6149   45.954   1.5430   47.997   3.2287   44.083   2.9553   69.108   2.3359   66.245   2.2305 2.863068 3.229852 
1 1 1  -28   12    3 o   84.871   1.4273   72.143   1.6978   74.281   3.7140   70.343   3.1273   86.005   2.1592   83.738   1.8673 2.266495 2.854651 
1 1 1  -28   12    4 o   32.686   1.9631   10.738   0.9056   10.162   1.7265   11.373   1.9046   31.772   2.7170   33.601   2.8342 -1.828979 3.926186 
1 1 1  -28   12    5 o  118.715   1.7099  141.518   2.8673  132.326   5.5419  151.373   5.9412  114.726   2.4153  122.704   2.4210 -7.977554 3.419731 
1 1 1  -28   12    6 o   11.628   3.5388  -0.1895   1.0642   0.3441   2.0152  -0.7864   2.2548   12.042   5.0247   11.214   4.9846 0.8276787 7.077682 
1 1 1  -28   12    7 o   81.405   1.4372   66.409   1.6513   69.968   3.4683   63.176   3.1519   83.476   2.0774   79.334   1.9864 4.141251 2.874313 
1 1 1  -28   12    8 o   44.736   1.7950   20.142   1.1344   20.048   2.3286   20.232   2.2118   44.626   2.6090   44.847   2.4660 -0.2205276 3.589977 
1 1 1  -28   12    9 o   25.546   3.0201   6.6931   1.0121   7.0994   2.5037   6.4174   1.6988   25.906   5.0111   25.187   3.3724 0.7191162 6.040206 
1 1 1  -28   12   10 o   62.218   1.8236   37.641   1.3533   43.159   4.2271   35.042   1.9907   65.330   3.2352   59.107   1.6839 6.223106 3.647192 
1 1 1  -28   12   11 o   55.223   1.9605   29.465   1.2731   34.646   4.0858   27.120   1.8493   58.462   3.4944   51.984   1.7787 6.477612 3.921045 
1 1 1  -28   12   12 o   18.543   3.8521   3.4753   0.9697   3.5420   3.0198   3.4437   1.4285   19.046   6.5490   18.040   4.0577 1.005997 7.704193 
1 1 1  -28   12   13 f   57.762   1.4577   33.327   1.1843   37.684   2.5743   29.614   2.1934   61.232   2.1021   54.291   2.0200 6.940453 2.915383 
1 1 1  -28   12   14 o   31.793   2.1389   10.505   0.9150   6.6355   1.7879   14.561   1.8739   25.568   3.4964   38.017   2.4646 -12.44953 4.277704 
1 1 1  -28   12   15 o   82.005   1.5129   68.273   1.7321   57.253   3.5236   78.929   3.4068   75.388   2.3370   88.621   1.9221 -13.23297 3.025887 
1 1 1  -28   12   16 o   40.849   1.7198   16.845   0.9897   17.185   1.8985   16.475   2.0675   41.298   2.2985   40.400   2.5587 0.8980522 3.439521 
1 1 1  -28   12   17 o   78.602   1.4797   62.420   1.6310   58.945   3.4499   65.535   3.0935   76.478   2.2555   80.727   1.9160 -4.248512 2.959435 
1 1 1  -28   12   18 o   86.839   1.5829   75.587   1.9075   80.324   4.3745   71.925   3.3823   89.162   2.4531   84.517   2.0009 4.644684 3.165702 
1 1 1  -28   12   19 o   31.074   2.2745   9.8469   0.9987   9.7905   2.0398   9.9010   1.9569   30.973   3.2929   31.176   3.1384 -0.2032566 4.548962 
1 1 1  -28   12   20 o   37.734   1.9191   14.537   1.0126   15.489   1.9139   13.468   2.1504   39.107   2.4469   36.361   2.9570 2.746403 3.838173 
1 1 1  -28   12   21 o   48.589   1.6382   23.917   1.1206   23.704   2.3624   24.109   2.1320   48.349   2.4431   48.828   2.1831 -0.4798393 3.276356 
1 1 1  -28   12   22 o   62.964   1.5897   39.725   1.3946   45.026   3.1979   35.626   2.4730   66.586   2.4014   59.341   2.0837 7.244831 3.179351 
1 1 1  -28   12   23 f   44.525   1.7239   20.133   1.0798   20.592   2.3101   19.731   2.0275   44.960   2.5691   44.091   2.2992 0.8684273 3.447740 
1 1 1  -28   12   24 o   29.543   2.2281   8.9885   0.9289   9.9348   1.9261   8.1070   1.7940   31.057   3.1010   28.029   3.2004 3.028669 4.456288 
1 1 1  -28   12   25 o   12.575   3.4154   1.1540   0.8627   2.1135   1.9292   0.3779   1.5606   14.594   5.2129   10.556   4.4143 4.037835 6.830866 
1 1 1  -28   12   26 o   27.915   2.9380   8.2455   1.1507   9.1791   2.5436   7.4742   2.1012   29.267   4.3455   26.562   3.9553 2.704920 5.876048 
1 1 1  -28   12   27 o   21.009   3.5229   5.1059   1.0420   6.1348   1.9876   3.9721   2.1903   23.517   4.3890   18.500   5.5118 5.017015 7.045755 
1 1 1  -28   12   28 o   8.6440   2.7949  -0.6198   0.7042  -1.0322   1.9200  -0.3809   1.1121   9.5459   4.3829   7.7420   3.4692 1.803891 5.589771 
1 1 1  -28   12   29 o   14.320   3.5492   2.0118   0.9569   3.0874   1.7203   0.6636   2.1565   16.427   4.8828   12.214   5.1523 4.212906 7.098478 
1 1 1  -28   12   30 o   46.967   1.9043   23.091   1.2461   21.737   2.6972   24.253   2.3163   45.481   2.9652   48.453   2.3902 -2.972618 3.808652 
1 1 1  -28   12   31 o   21.800   3.6470   5.7695   1.0892   6.1839   1.8831   5.2009   2.5835   23.360   4.1819   20.239   5.9761 3.121277 7.293933 
1 1 1  -28   12   32 o   30.779   3.1357   10.922   1.2754   15.157   2.7187   7.1793   2.4023   37.210   3.6532   24.348   5.0975 12.86165 6.271432 
1 1 1  -28   12   33 f   19.012   3.6233   4.4306   1.0278   6.4543   2.2671   2.7525   1.8801   22.928   5.0786   15.096   5.1693 7.832324 7.246642 
1 1 1  -28   12   34 o   10.765   3.2129   0.5993   0.8200   0.0860   1.4346   1.2841   1.9139   9.3113   4.0694   12.218   4.9731 -2.906723 6.425892 
1 1 1  -28   13    1 o   26.321   2.6901   7.2811   0.9418   5.6064   1.9753   8.8074   1.8002   23.095   4.4347   29.547   3.0464 -6.451771 5.380246 
1 1 1  -28   13    2 o   25.907   2.9271   6.9549   1.0382   6.2454   2.1381   7.6247   2.0183   24.377   4.5546   27.438   3.6780 -3.060774 5.854223 
1 1 1  -28   13    3 o   81.487   1.4786   65.669   1.6796   78.695   3.8646   55.655   2.9706   88.511   2.1831   74.463   1.9947 14.04865 2.957152 
1 1 1  -28   13    4 o  109.100   1.6399  119.694   2.5200  120.815   4.8077  118.459   5.2961  109.667   2.1920  108.533   2.4399 1.133461 3.279875 
1 1 1  -28   13    5 o   63.189   1.6622   40.216   1.4807   44.197   2.9768   36.277   2.9460   66.321   2.2442   60.058   2.4527 6.263115 3.324467 
1 1 1  -28   13    6 o   18.042   3.5883   3.3785   0.9929   4.6879   2.0060   2.0951   1.9661   21.005   4.8665   15.078   5.2747 5.927299 7.176671 
1 1 1  -28   13    7 o   78.803   1.6237   61.891   1.7940   55.041   3.2594   70.278   3.9905   74.011   2.2020   83.595   2.3868 -9.583977 3.247402 
1 1 1  -28   13    8 o   18.674   3.5394   3.7032   0.9708   2.7955   1.9968   4.5619   1.8893   16.618   5.3205   20.729   4.6693 -4.110540 7.078837 
1 1 1  -28   13    9 o   83.763   1.9303   68.257   1.8119   77.304   6.1348   64.466   2.5713   87.345   3.5118   80.180   1.6034 7.165482 3.860530 
1 1 1  -28   13   10 o   96.021   2.0136   89.044   2.2417  104.620   7.3329   82.185   3.2287  101.546   3.6106   90.495   1.7839 11.05092 4.027254 
1 1 1  -28   13   11 f   86.092   1.8969   70.993   1.8532   85.076   6.2761   65.093   2.6296   91.626   3.4249   80.558   1.6321 11.06792 3.793883 
1 1 1  -28   13   12 o   95.899   1.9929   89.568   2.3131  103.308   7.0840   82.907   3.4345  100.931   3.5093   90.868   1.8898 10.06325 3.985852 
1 1 1  -28   13   13 o   65.759   1.5292   43.539   1.4193   40.341   2.8355   46.744   2.8416   63.325   2.2388   68.192   2.0835 -4.867027 3.058312 
1 1 1  -28   13   14 o   52.504   1.5035   27.750   1.1145   28.413   2.1780   27.055   2.2825   53.158   2.0487   51.851   2.2010 1.307564 3.006911 
1 1 1  -28   13   15 o  101.569   1.6353  103.331   2.3359  115.261   5.0872   93.201   4.3192  106.937   2.3786   96.202   2.2449 10.73495 3.270681 
1 1 1  -28   13   16 o   47.285   1.6575   22.587   1.1013   19.123   2.1473   26.235   2.2610   43.534   2.4662   51.035   2.2151 -7.500454 3.315001 
1 1 1  -28   13   17 o   13.487   2.9971   1.6346   0.7007   3.0996   1.4961   0.3441   1.3179   17.023   4.3719   9.9499   4.1010 7.073307 5.994296 
1 1 1  -28   13   18 o   25.868   2.5672   6.8465   0.9385   6.5526   1.8248   7.1578   1.9323   25.301   3.6062   26.435   3.6548 -1.134274 5.134393 
1 1 1  -28   13   19 o   47.102   1.5130   22.028   0.9932   27.448   2.2794   17.842   1.7603   52.146   2.1856   42.058   2.0926 10.08718 3.025905 
1 1 1  -28   13   20 o   51.074   1.7115   26.310   1.2309   29.012   2.6511   23.968   2.2979   53.495   2.4779   48.653   2.3615 4.842072 3.422941 
1 1 1  -28   13   21 o   53.575   1.7003   29.173   1.2800   28.038   2.6972   30.198   2.4361   52.529   2.5673   54.621   2.2300 -2.091999 3.400602 
1 1 1  -28   13   22 o   18.446   3.5123   3.7506   0.9872   2.2149   2.0152   5.2255   1.9354   15.025   5.3318   21.867   4.5735 -6.841768 7.024545 
1 1 1  -28   13   23 o   45.631   1.9282   21.282   1.2429   20.853   2.5344   21.694   2.4392   45.151   2.8066   46.111   2.6449 -0.9600334 3.856472 
1 1 1  -28   13   24 o   14.314   3.6214   1.8953   0.9661   2.8047   1.8770   0.9308   1.9907   16.089   5.1591   12.539   5.0834 3.549807 7.242741 
1 1 1  -28   13   25 o   34.623   2.2243   12.329   1.0825   14.426   2.3470   10.534   2.0091   37.340   3.1427   31.906   3.1485 5.434383 4.448556 
1 1 1  -28   13   26 o   38.746   2.1543   15.510   1.1760   14.451   2.2057   16.721   2.5190   37.376   2.9507   40.116   3.1397 -2.740582 4.308635 
1 1 1  -28   13   27 o   23.583   3.1803   6.1249   0.9881   6.2484   2.4177   6.0395   1.6712   23.220   5.3178   23.945   3.4895 -0.7255363 6.360510 
1 1 1  -28   13   28 o   16.820   3.8224   3.2613   1.0298   3.2256   2.0797   3.2963   2.0398   16.746   5.4367   16.894   5.3743 -0.1475163 7.644713 
1 1 1  -28   13   29 o   28.785   2.6501   8.8606   1.0766   8.1439   2.0552   9.6491   2.2610   27.576   3.7263   29.994   3.7691 -2.417654 5.300108 
1 1 1  -28   13   30 o   23.910   3.2944   6.4795   1.0849   4.4790   1.9661   8.9426   2.4207   19.403   5.0270   28.417   4.2593 -9.014454 6.588805 
1 1 1  -28   13   31 o   17.513   3.8323   3.7596   1.0599   3.1089   2.5651   4.2179   1.8063   16.200   5.9870   18.825   4.7857 -2.624804 7.664694 
1 1 1  -28   13   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28   13   33 o   26.697   3.7721   8.8570   1.3954   7.3390   2.7832   10.383   2.7986   23.653   5.8973   29.740   4.7050 -6.087975 7.544220 
1 1 1  -28   13   34 o   12.631   3.6742   1.2648   1.0618   0.3133   1.9476   2.4054   2.3347   10.813   4.7334   14.450   5.6208 -3.637707 7.348356 
1 1 1  -28   14    1 o   60.944   1.6044   37.411   1.3740   36.084   2.9000   38.606   2.6112   59.893   2.4209   61.995   2.1060 -2.102081 3.208753 
1 1 1  -28   14    2 o   46.776   1.8070   22.039   1.1933   23.799   2.4115   20.315   2.3624   48.635   2.4792   44.918   2.6297 3.717464 3.614068 
1 1 1  -28   14    3 o   18.806   3.5761   3.7101   0.9661   4.4452   2.1412   3.1058   1.7603   20.421   5.2218   17.192   4.8875 3.228384 7.152267 
1 1 1  -28   14    4 o   92.598   1.6394   85.819   2.1287   91.334   4.6848   81.227   3.9014   95.282   2.4584   89.915   2.1695 5.366783 3.278793 
1 1 1  -28   14    5 o  108.474   1.7278  118.370   2.6502  115.403   5.2593  121.384   5.3422  107.100   2.4553  109.847   2.4317 -2.746742 3.455634 
1 1 1  -28   14    6 o   54.467   1.4786   29.521   1.1124   32.038   2.6051   27.645   1.9415   56.448   2.3075   52.486   1.8495 3.961487 2.957247 
1 1 1  -28   14    7 o   65.229   1.4641   42.670   1.3452   44.099   2.8631   41.404   2.5375   66.244   2.1610   64.214   1.9758 2.029564 2.928113 
1 1 1  -28   14    8 o   72.623   1.4700   53.095   1.5053   48.461   3.0136   57.720   3.0075   69.436   2.1701   75.811   1.9835 -6.375359 2.940019 
1 1 1  -28   14    9 o   68.161   1.9342   46.283   1.5194   48.436   4.8384   45.297   2.2149   69.122   3.4999   67.200   1.6480 1.921524 3.868493 
1 1 1  -28   14   10 f   73.137   2.1202   51.493   1.6971   60.601   5.9873   47.889   2.3685   77.187   3.8784   69.086   1.7142 8.100838 4.240360 
1 1 1  -28   14   11 o  129.460   1.9951  159.750   3.0736  198.602   9.8550  142.141   4.4667  139.936   3.5212  118.983   1.8770 20.95303 3.990274 
1 1 1  -28   14   12 o   19.369   3.6254   3.8918   0.9314   4.1963   2.6450   3.7263   1.4377   19.952   6.0798   18.787   3.9512 1.164959 7.250890 
1 1 1  -28   14   13 o   59.568   1.4080   35.336   1.1743   39.954   2.6327   31.617   2.1197   63.034   2.0883   56.101   1.8892 6.932945 2.816011 
1 1 1  -28   14   14 o   71.062   1.4137   49.626   1.3887   61.440   3.3208   41.134   2.3869   78.141   2.1249   63.983   1.8653 14.15850 2.827447 
1 1 1  -28   14   15 o  111.348   1.6352  124.952   2.5711  124.757   5.3053  125.135   4.9889  111.237   2.3847  111.460   2.2380 -0.2226715 3.270382 
1 1 1  -28   14   16 o   89.426   1.5802   80.217   1.9698   84.363   4.4329   76.901   3.5451   91.435   2.4241   87.416   2.0277 4.019089 3.160330 
1 1 1  -28   14   17 o   42.645   1.7002   18.245   1.0191   21.123   2.2211   15.805   1.8831   45.727   2.4286   39.563   2.3799 6.164494 3.400300 
1 1 1  -28   14   18 o   97.759   1.6717   96.455   2.2551   97.557   5.1855   95.607   3.9905   98.126   2.6423   97.393   2.0487 0.7326508 3.343463 
1 1 1  -28   14   19 o   76.111   1.6589   58.803   1.7761   53.990   3.6403   63.388   3.4683   73.003   2.4933   79.219   2.1891 -6.215584 3.317883 
1 1 1  -28   14   20 o   33.104   2.1701   11.142   1.0102   13.022   2.1750   9.5109   1.8862   35.704   3.0459   30.503   3.0918 5.200703 4.340114 
1 1 1  -28   14   21 o   23.954   3.2817   6.2116   1.0679   6.8843   2.2794   5.6187   2.0091   25.174   4.7019   22.735   4.5793 2.439524 6.563423 
1 1 1  -28   14   22 o   15.840   3.4282   2.5297   0.9165   4.2086   1.8770   0.9277   1.7910   19.514   4.8293   12.166   4.8670 7.348116 6.856364 
1 1 1  -28   14   23 o   62.592   1.5731   39.523   1.3848   44.621   3.0136   35.190   2.5620   66.282   2.2733   58.901   2.1749 7.381607 3.146127 
1 1 1  -28   14   24 o   38.277   2.1263   15.239   1.1275   13.566   2.4330   16.684   2.1012   36.158   3.3644   40.395   2.6009 -4.236290 4.252501 
1 1 1  -28   14   25 o   26.900   2.7240   7.7784   0.9734   5.1702   1.8371   10.718   2.0705   21.661   4.3936   32.138   3.2213 -10.47675 5.447947 
1 1 1  -28   14   26 o   31.782   2.0923   10.530   0.9130   9.9625   2.0736   10.976   1.6312   30.851   3.3607   32.713   2.4933 -1.861441 4.184542 
1 1 1  -28   14   27 o   11.272   3.3003   0.3336   0.8944   1.6404   1.9323  -0.7926   1.6650   13.456   5.1417   9.0874   4.1388 4.368671 6.600562 
1 1 1  -28   14   28 o   16.722   3.5795   3.0924   1.0275   4.6909   1.8647   1.1305   2.2886   20.282   4.6874   13.162   5.4111 7.119997 7.159065 
1 1 1  -28   14   29 o   36.001   2.4088   13.807   1.2211   12.485   2.4515   15.120   2.4330   34.162   3.5880   37.840   3.2149 -3.677647 4.817596 
1 1 1  -28   14   30 o   14.215   3.7635   2.0107   0.9862   1.2104   1.6527   3.1949   2.4453   11.969   4.7117   16.461   5.8700 -4.492245 7.527084 
1 1 1  -28   14   31 o   10.570   3.2817   0.2028   0.8465  -0.1628   1.3240   0.8509   2.3470   8.6910   3.8467   12.450   5.3180 -3.758736 6.563435 
1 1 1  -28   14   32 o   20.240   4.0308   5.2307   1.2873   3.1396   2.6327   7.2315   2.5190   16.185   6.0486   24.295   5.3296 -8.110010 8.061648 
1 1 1  -28   14   33 o   11.564   3.2860   1.0833   0.8352   1.5206   1.5944   0.6021   1.7541   12.252   4.6738   10.877   4.6202 1.375576 6.571967 
1 1 1  -28   14   34 f   30.162   3.1301   10.985   1.1721   12.531   2.0152   8.8351   2.8017   34.128   2.9525   26.196   5.5203 7.931528 6.260238 
1 1 1  -28   15    1 o   60.372   1.5821   36.809   1.3321   34.821   2.8877   38.511   2.4730   58.820   2.4547   61.925   1.9967 -3.104862 3.164237 
1 1 1  -28   15    2 o   23.184   3.1196   6.1172   0.9668   2.6819   2.1135   9.0132   1.7818   16.486   5.4808   29.882   2.9814 -13.39554 6.239224 
1 1 1  -28   15    3 o   54.734   1.5595   30.093   1.2063   31.036   2.4852   29.202   2.3439   55.564   2.2364   53.905   2.1741 1.658894 3.119025 
1 1 1  -28   15    4 o  105.826   1.6193  112.700   2.4101  111.151   5.1057  114.085   4.5650  105.100   2.4290  106.552   2.1421 -1.451599 3.238614 
1 1 1  -28   15    5 o   47.347   1.8073   22.400   1.1867   24.109   2.7371   21.092   2.0951   48.896   2.7989   45.798   2.2873 3.097904 3.614688 
1 1 1  -28   15    6 o   32.378   2.0797   10.592   0.9474   10.414   1.9999   10.752   1.8002   32.101   3.1149   32.655   2.7564 -0.5537987 4.159369 
1 1 1  -28   15    7 o   29.433   2.4298   8.7958   1.0076   9.2436   1.9599   8.3220   2.0736   30.227   3.2420   28.640   3.6202 1.587273 4.859671 
1 1 1  -28   15    8 o   92.804   1.9696   87.098   2.5031   85.386   5.8184   88.391   4.3930   91.884   3.1662   93.725   2.3435 -1.841072 3.939128 
1 1 1  -28   15    9 o   32.847   2.1636   10.655   0.9090   11.901   2.5283   9.9563   1.4193   34.232   3.6928   31.462   2.2555 2.769781 4.327125 
1 1 1  -28   15   10 o   55.339   2.1877   29.542   1.3050   34.514   4.6817   27.620   1.8094   58.212   4.0213   52.466   1.7244 5.745983 4.375411 
1 1 1  -28   15   11 o   76.978   1.8787   59.843   1.7080   59.465   5.1732   60.030   2.5498   76.600   3.3768   77.355   1.6481 -0.7547989 3.757493 
1 1 1  -28   15   12 o  108.868   2.2658  115.812   2.7752  131.558   9.3450  109.160   3.9475  113.492   4.1170  104.244   1.8934 9.247749 4.531544 
1 1 1  -28   15   13 o   31.428   2.0286   10.087   0.8833   7.5295   1.7203   12.786   1.8155   27.256   3.1558   35.600   2.5499 -8.344006 4.057236 
1 1 1  -28   15   14 o  115.275   1.6624  134.079   2.6939  131.531   5.7108  136.354   5.0995  114.178   2.5009  116.372   2.1910 -2.194382 3.324897 
1 1 1  -28   15   15 o  142.576   1.7893  201.299   3.4559  229.153   8.6323  182.704   5.7631  150.448   2.8689  134.705   2.1392 15.74355 3.578598 
1 1 1  -28   15   16 o   40.783   1.8294   16.825   1.0454   16.693   2.2610   16.939   1.9446   40.599   2.7846   40.967   2.3733 -0.3685532 3.658754 
1 1 1  -28   15   17 o   46.968   1.6440   22.173   1.0860   24.109   2.3593   20.521   2.0122   48.841   2.4153   45.095   2.2310 3.745762 3.288026 
1 1 1  -28   15   18 o   37.957   2.0395   14.436   1.0806   17.470   2.4668   12.070   1.9231   41.436   2.9767   34.477   2.7889 6.958508 4.079036 
1 1 1  -28   15   19 o   36.174   2.0759   13.059   1.0416   16.389   2.4545   10.605   1.8094   40.065   3.0631   32.282   2.8025 7.783012 4.151704 
1 1 1  -28   15   20 o   46.320   1.7348   22.060   1.0601   20.346   2.6173   23.227   1.7818   44.645   2.9313   47.995   1.8562 -3.350117 3.469537 
1 1 1  -28   15   21 o   80.799   1.6483   65.971   1.8726   71.203   4.0704   61.514   3.4683   83.700   2.4315   77.899   2.2262 5.801559 3.296680 
1 1 1  -28   15   22 o   35.169   2.1056   12.820   1.0284   15.560   2.0582   10.085   2.0552   39.060   2.6347   31.278   3.2853 7.781565 4.211293 
1 1 1  -28   15   23 o   18.207   3.6190   3.6914   0.9945   4.6418   1.9692   2.7218   2.0091   20.412   4.8820   16.001   5.3437 4.411413 7.238015 
1 1 1  -28   15   24 o   8.2915   2.7766  -2.0466   0.8853  -3.0935   1.9108  -1.1428   1.6497   7.8592   3.8223   8.7239   4.0283 -0.8646827 5.553154 
1 1 1  -28   15   25 o   39.119   2.0380   16.009   1.0945   11.345   2.1350   20.914   2.2456   33.033   3.2317   45.205   2.4838 -12.17213 4.075918 
1 1 1  -28   15   26 o   26.872   2.8970   8.1628   0.9788   6.0826   2.2764   9.7321   1.7172   23.057   5.0736   30.687   2.7980 -7.630032 5.793942 
1 1 1  -28   15   27 o   25.173   2.9663   6.9254   1.0061   6.7830   1.7879   7.1086   2.3009   25.305   3.5328   25.041   4.7660 0.2634544 5.932527 
1 1 1  -28   15   28 o   38.740   2.2232   15.800   1.1819   15.040   2.6911   16.395   2.1074   37.649   3.5739   39.830   2.6455 -2.180771 4.446482 
1 1 1  -28   15   29 o   12.466   3.4174   1.3589   0.8065   1.3578   1.2595   1.3609   2.2426   11.690   4.2084   13.242   5.3855 -1.551950 6.834805 
1 1 1  -28   15   30 o   11.467   3.2951   0.7256   0.8801  -0.3533   1.9692   1.5974   1.5913   10.284   4.6121   12.650   4.7074 -2.365550 6.590259 
1 1 1  -28   15   31 o   10.380   3.0979  -1.5332   0.9613   2.3439   2.0091  -5.0903   1.8432   14.388   5.3017   6.3719   3.2063 8.016481 6.195859 
1 1 1  -28   15   32 o   7.4781   2.5485  -1.9582   0.7889  -1.7265   1.4316  -2.2426   1.7572   7.1851   3.4492   7.7711   3.7526 -0.5860620 5.096929 
1 1 1  -28   15   33 o   30.664   3.3331   11.071   1.4006   9.0102   2.6143   13.449   3.0167   27.220   4.9881   34.108   4.4222 -6.888208 6.666105 
1 1 1  -28   15   34 o   10.040   4.5778   0.0000   0.0000  ?   ?   -0.4424   2.0490  ?   ?    10.040   4.5778      ?      ? 
1 1 1  -28   16    1 o   97.547   1.5633   95.675   2.1565   94.575   4.2916   96.786   4.3346   96.982   2.2126   98.111   2.2090 -1.128380 3.126535 
1 1 1  -28   16    2 o   22.275   3.2724   5.2648   0.9951   5.0872   2.0767   5.4282   1.9108   21.851   4.8769   22.699   4.3648 -0.8477001 6.544857 
1 1 1  -28   16    3 o   33.744   2.1082   11.511   0.9878   11.397   2.2118   11.603   1.7848   33.557   3.2957   33.932   2.6300 -0.3756180 4.216444 
1 1 1  -28   16    4 o   32.798   2.3993   10.841   1.1072   12.515   2.3839   9.3880   2.0675   35.151   3.3909   30.444   3.3955 4.707422 4.798700 
1 1 1  -28   16    5 o   62.627   1.6862   39.493   1.4922   37.653   2.9829   41.334   2.9860   61.158   2.4387   64.096   2.3293 -2.937840 3.372390 
1 1 1  -28   16    6 o   67.929   1.5508   46.418   1.4826   45.985   3.1334   46.808   2.8140   67.606   2.3174   68.252   2.0614 -0.6457138 3.101613 
1 1 1  -28   16    7 o  138.074   1.8340  192.165   3.5787  182.443   7.1086  202.021   7.2069  134.537   2.6419  141.612   2.5446 -7.075073 3.668043 
1 1 1  -28   16    8 o   30.602   2.3404   8.6875   0.9120   12.967   2.7402   6.5526   1.3670   35.710   3.8367   25.493   2.6812 10.21696 4.680709 
1 1 1  -28   16    9 o   33.631   2.6590   10.459   1.0022   14.426   3.5819   8.9180   1.3916   37.493   4.7769   29.770   2.3373 7.723114 5.318023 
1 1 1  -28   16   10 o   52.837   2.1575   26.890   1.2987   31.970   4.3622   24.736   1.8493   56.040   3.8920   49.633   1.8630 6.407555 4.314962 
1 1 1  -28   16   11 o  178.922   2.6918  309.370   5.2972  369.829   18.619  285.330   7.4035  189.441   4.9143  168.404   2.1981 21.03661 5.383517 
1 1 1  -28   16   12 o   78.948   2.0439   64.039   1.8069   60.395   5.7754   65.698   2.6296   76.987   3.7509   80.910   1.6250 -3.923233 4.087760 
1 1 1  -28   16   13 o   66.775   1.3907   44.870   1.3087   44.049   2.7310   45.625   2.5129   66.170   2.0636   67.381   1.8647 -1.210388 2.781304 
1 1 1  -28   16   14 o   58.061   1.5424   33.630   1.2550   38.621   2.8017   29.580   2.2733   61.911   2.2627   54.211   2.0967 7.699932 3.084756 
1 1 1  -28   16   15 o   68.493   1.4121   47.043   1.3590   49.776   2.9553   44.716   2.5160   70.304   2.1018   66.681   1.8866 3.623489 2.824284 
1 1 1  -28   16   16 o   97.702   1.5305   95.992   2.0663   98.353   4.7524   94.175   3.6557   98.666   2.4083   96.738   1.8895 1.928581 3.061060 
1 1 1  -28   16   17 o   66.225   1.3860   44.071   1.2918   46.098   2.7740   42.304   2.4177   67.624   2.0510   64.827   1.8647 2.797592 2.771996 
1 1 1  -28   16   18 o   61.995   1.6008   38.330   1.3832   44.670   3.1795   33.448   2.4484   66.432   2.3930   57.558   2.1269 8.874329 3.201607 
1 1 1  -28   16   19 f   88.335   1.6875   79.227   2.1006   74.898   4.3131   83.337   4.0950   85.917   2.5100   90.754   2.2561 -4.836899 3.374941 
1 1 1  -28   16   20 o   54.368   1.4331   29.722   1.0968   33.310   2.3685   26.628   2.0429   57.398   2.0632   51.339   1.9896 6.058907 2.866260 
1 1 1  -28   16   21 o   11.089   2.9872   0.4482   0.7115   2.1596   1.6251  -0.8847   1.2657   14.463   4.8060   7.7154   3.5492 6.747789 5.974450 
1 1 1  -28   16   22 f   18.868   3.0726   3.8033   0.9064   1.2288   1.7449   6.5864   1.8862   12.595   4.8674   25.142   3.7512 -12.54615 6.145173 
1 1 1  -28   16   23 o   57.064   1.7663   33.447   1.4107   29.682   2.9215   36.962   2.7279   53.836   2.7133   60.293   2.2622 -6.457756 3.532672 
1 1 1  -28   16   24 o   25.634   3.0066   7.4004   1.0009   9.5570   1.8770   4.9367   2.1443   30.403   3.0868   20.864   5.1606 9.539211 6.013300 
1 1 1  -28   16   25 o   22.928   3.3681   6.3606   1.1265   2.1658   2.5068   9.7843   2.0459   15.254   5.8484   30.602   3.3428 -15.34795 6.736300 
1 1 1  -28   16   26 o   40.469   2.1705   17.058   1.2416   16.871   2.5160   17.240   2.4515   40.219   3.1278   40.718   3.0103 -0.4989738 4.341084 
1 1 1  -28   16   27 o   42.069   2.0630   18.367   1.2239   16.884   2.3132   20.032   2.5989   40.299   2.8701   43.840   2.9641 -3.541664 4.125909 
1 1 1  -28   16   28 o   13.270   3.6468   1.3151   0.9363   3.0689   2.4852   0.2550   1.5022   16.515   5.9149   10.024   4.2674 6.490617 7.293607 
1 1 1  -28   16   29 o   13.305   3.7906   1.3666   1.1082   0.5315   2.0828   2.3163   2.3685   11.714   5.0070   14.896   5.6924 -3.181377 7.581129 
1 1 1  -28   16   30 o   9.5690   2.9820  -0.4462   0.8068  -1.5913   1.4807   0.9247   1.7725   7.5149   3.5834   11.623   4.7675 -4.108164 5.964072 
1 1 1  -28   16   31 o   18.187   3.6337   4.1062   1.0909   1.8463   2.6665   5.6709   1.8463   14.222   5.8429   22.152   4.3214 -7.929972 7.267301 
1 1 1  -28   16   32 o   25.336   3.2412   7.5217   1.1131   7.4312   2.0122   7.6339   2.4914   25.781   3.9024   24.892   5.1762 0.8890057 6.482405 
1 1 1  -28   16   33 o   14.103   3.1906   1.5236   0.9663   4.6817   1.8862  -1.7940   1.9814   19.507   4.8495   8.6994   4.1475 10.80720 6.381157 
1 1 1  -28   17    1 o   48.659   1.6604   23.632   1.1327   26.594   2.5190   21.212   2.0582   51.394   2.4507   45.925   2.2409 5.468525 3.320776 
1 1 1  -28   17    2 o   22.509   3.0607   5.4190   0.9376   3.7386   1.9354   6.9980   1.8186   18.742   5.0491   26.275   3.4608 -7.532219 6.121336 
1 1 1  -28   17    3 o   33.420   2.1382   11.136   0.9983   13.323   2.2702   9.4187   1.7818   36.299   3.1271   30.542   2.9169 5.756969 4.276336 
1 1 1  -28   17    4 o   43.256   1.8170   18.913   1.1062   20.370   2.1658   17.391   2.2610   44.985   2.4072   41.527   2.7223 3.458347 3.633970 
1 1 1  -28   17    5 o   32.652   2.3886   10.842   1.0966   12.048   2.1780   9.6184   2.2088   34.515   3.1552   30.788   3.5870 3.726927 4.777265 
1 1 1  -28   17    6 o   48.927   1.7811   24.096   1.2294   24.496   2.5743   23.731   2.3531   49.302   2.6108   48.552   2.4233 0.7498627 3.562133 
1 1 1  -28   17    7 o   58.293   1.6387   34.284   1.3359   33.049   2.8846   35.349   2.4883   57.280   2.5180   59.306   2.0979 -2.026031 3.277407 
1 1 1  -28   17    8 o   35.785   2.0905   12.848   0.9499   13.274   2.6112   12.604   1.4930   36.159   3.6107   35.411   2.1081 0.7485352 4.181028 
1 1 1  -28   17    9 o   24.015   3.6109   6.7490   0.9651   4.0028   3.2471   7.9104   1.3732   20.007   6.7934   28.024   2.4500 -8.016640 7.221748 
1 1 1  -28   17   10 o   81.669   2.1850   65.480   1.8679   72.327   6.8291   62.902   2.5713   84.161   4.0571   79.177   1.6237 4.983994 4.369994 
1 1 1  -28   17   11 o   78.612   1.8574   60.253   1.6764   68.361   5.4989   56.697   2.4115   82.058   3.3506   75.166   1.6041 6.892113 3.714791 
1 1 1  -28   17   12 o   72.520   2.0865   51.633   1.6194   57.182   5.7661   49.465   2.2518   74.836   3.8525   70.204   1.6037 4.632416 4.172984 
1 1 1  -28   17   13 o   19.041   3.1334   3.8738   0.8281   3.8738   1.7019   3.8738   1.6128   19.026   4.5312   19.056   4.3291 -0.3067398E-01 6.266773 
1 1 1  -28   17   14 o   75.209   1.3786   56.975   1.4353   56.276   3.2440   57.529   2.5743   74.742   2.1702   75.676   1.7009 -0.9349136 2.757284 
1 1 1  -28   17   15 o  135.558   1.6907  185.409   3.2382  193.106   6.6970  178.204   6.2699  138.262   2.4218  132.854   2.3597 5.408249 3.381341 
1 1 1  -28   17   16 o   19.767   2.6485   4.0798   0.7062   4.1042   1.6282   4.0612   1.2472   19.564   4.2788   19.971   3.1227 -0.4068203 5.297098 
1 1 1  -28   17   17 o   40.009   1.8665   16.231   1.0265   16.257   2.3777   16.211   1.8063   39.962   2.9750   40.056   2.2548 -0.9440613E-01 3.732903 
1 1 1  -28   17   18 o   43.245   1.8829   19.075   1.1379   18.106   2.4484   19.916   2.1258   42.151   2.9043   44.339   2.3972 -2.188690 3.765870 
1 1 1  -28   17   19 o   26.471   2.5665   7.1890   0.9550   8.3988   2.0705   6.1532   1.7725   28.525   3.6293   24.416   3.6299 4.109625 5.133014 
1 1 1  -28   17   20 o   67.046   1.6368   45.641   1.5428   45.251   3.2809   45.988   2.9123   66.712   2.4590   67.380   2.1611 -0.6678085 3.273677 
1 1 1  -28   17   21 o   25.886   2.6387   7.0645   0.9306   5.5296   1.7848   8.7368   1.9446   22.674   4.0849   29.098   3.3415 -6.423536 5.277483 
1 1 1  -28   17   22 o   55.121   1.7143   30.915   1.3229   31.285   2.8907   30.603   2.4392   55.345   2.6116   54.897   2.2216 0.4475899 3.428660 
1 1 1  -28   17   23 o   50.037   1.6916   25.538   1.1949   25.983   2.3255   25.067   2.4576   50.521   2.3015   49.553   2.4798 0.9683838 3.383236 
1 1 1  -28   17   24 f   29.197   2.6061   8.9567   1.0760   8.8381   2.1565   9.0747   2.1473   28.991   3.7193   29.402   3.6516 -0.4114132 5.212270 
1 1 1  -28   17   25 o   47.223   1.8443   22.958   1.2280   22.450   2.5467   23.430   2.3716   46.656   2.7292   47.790   2.4813 -1.133533 3.688544 
1 1 1  -28   17   26 o   43.897   2.0034   20.248   1.2164   24.647   2.4115   15.772   2.4545   48.965   2.4625   38.829   3.1607 10.13640 4.006734 
1 1 1  -28   17   27 o   32.993   2.5921   11.578   1.2081   11.529   2.4760   11.624   2.3593   32.870   3.7664   33.115   3.5622 -0.2454643 5.184136 
1 1 1  -28   17   28 o   14.296   3.4560   2.0274   0.8341   3.7325   2.0890   0.8940   1.3885   17.702   5.4049   10.890   4.3086 6.811997 6.912056 
1 1 1  -28   17   29 o   21.259   4.1100   5.6417   1.2730   5.3514   2.6481   5.9105   2.4515   20.570   6.0427   21.948   5.5725 -1.378248 8.219923 
1 1 1  -28   17   30 f   37.027   2.5015   15.085   1.2775   17.861   2.4791   12.134   2.6358   40.986   3.0243   33.067   3.9855 7.919544 5.003095 
1 1 1  -28   17   31 o   13.216   3.5617   1.6222   0.9314   2.8785   2.1289   0.6451   1.6558   15.565   5.4844   10.867   4.5458 4.698066 7.123434 
1 1 1  -28   17   32 o   17.479   3.0113   3.3364   0.9775  -0.2949   1.9814   6.8721   1.9292   10.186   4.5945   24.773   3.8937 -14.58789 6.022507 
1 1 1  -28   17   33 o   21.964   3.8266   6.1006   1.1644   4.9521   2.0490   7.6124   2.6972   19.781   5.1351   24.147   5.6747 -4.365738 7.653263 
1 1 1  -28   18    1 o   85.289   1.4502   73.049   1.7465   66.988   3.3946   79.473   3.5973   81.641   2.0789   88.936   2.0224 -7.294868 2.900367 
1 1 1  -28   18    2 o   54.836   1.5759   30.263   1.2163   29.866   2.5651   30.622   2.3132   54.476   2.3544   55.197   2.0954 -0.7214203 3.151798 
1 1 1  -28   18    3 o   73.307   1.7147   54.150   1.7754   51.990   3.5942   56.257   3.5082   71.846   2.5014   74.768   2.3461 -2.922394 3.429410 
1 1 1  -28   18    4 o   71.391   1.6214   51.171   1.6134   52.353   3.6035   50.212   2.9215   72.096   2.4991   70.686   2.0665 1.409584 3.242815 
1 1 1  -28   18    5 o   68.229   1.6230   46.892   1.5608   45.567   3.2410   48.123   3.0106   67.277   2.4087   69.180   2.1759 -1.903732 3.245945 
1 1 1  -28   18    6 o   73.069   1.5179   53.815   1.5606   51.038   3.2440   56.390   3.0075   71.223   2.2774   74.915   2.0073 -3.691734 3.035701 
1 1 1  -28   18    7 o   76.789   2.1710   59.657   2.0385   59.569   5.8767   59.704   3.1212   76.501   3.8410   77.077   2.0247 -0.5767441 4.341929 
1 1 1  -28   18    8 f   43.413   2.6349   19.384   1.1463   18.715   4.2271   19.633   1.5729   42.605   4.9607   44.221   1.7784 -1.615864 5.269852 
1 1 1  -28   18    9 o   21.007   3.9098   4.2295   0.9229   5.5019   3.6004   3.7908   1.2411   22.675   7.1309   19.339   3.2087 3.336048 7.819556 
1 1 1  -28   18   10 o  109.855   2.1797  121.163   2.7667  125.341   8.7368  119.227   4.0489  110.778   3.9434  108.933   1.8584 1.844673 4.359360 
1 1 1  -28   18   11 o  114.064   2.3279  125.774   2.8786  148.301   10.270  117.000   3.9997  120.226   4.2710  107.903   1.8534 12.32339 4.655793 
1 1 1  -28   18   12 o   41.826   1.8513   17.524   0.9987   18.281   2.6819   17.074   1.5913   42.445   3.1592   41.207   1.9308 1.237240 3.702551 
1 1 1  -28   18   13 f   41.012   1.5903   16.856   0.8806   17.507   2.1596   16.408   1.4868   41.624   2.5942   40.400   1.8402 1.224003 3.180607 
1 1 1  -28   18   14 o   34.830   1.8814   12.306   0.9208   11.803   1.9384   12.761   1.7541   34.121   2.8405   35.538   2.4679 -1.417606 3.762871 
1 1 1  -28   18   15 o   13.798   3.1999   1.8358   0.7494   2.6757   1.5237   1.0230   1.4746   15.854   4.5602   11.741   4.4901 4.113092 6.399755 
1 1 1  -28   18   16 o   46.073   1.6275   21.527   1.0513   20.315   2.2241   22.613   1.9937   44.800   2.4823   47.346   2.1055 -2.545883 3.254968 
1 1 1  -28   18   17 o   46.334   1.6639   21.490   1.0256   22.951   2.6173   20.549   1.6865   47.511   2.7544   45.157   1.8674 2.354038 3.327777 
1 1 1  -28   18   18 o   33.916   2.1267   11.780   1.0056   11.403   2.1995   12.098   1.8524   33.343   3.2984   34.489   2.6855 -1.145931 4.253367 
1 1 1  -28   18   19 o   44.820   1.7274   20.413   1.0944   19.774   2.1934   21.049   2.1842   44.107   2.4864   45.533   2.3985 -1.425217 3.454731 
1 1 1  -28   18   20 o   12.098   3.1057   0.7036   0.7438  -0.7926   1.2442   2.9276   1.8493   7.7556   3.5472   16.440   5.0989 -8.684655 6.211360 
1 1 1  -28   18   21 o   40.414   1.9309   16.846   1.0741   15.477   2.3992   17.956   1.9446   38.789   3.0927   42.039   2.3128 -3.250099 3.861848 
1 1 1  -28   18   22 o   31.362   2.2228   10.157   0.9853   9.8396   1.9784   10.472   1.9630   30.854   3.2060   31.870   3.0797 -1.016804 4.445567 
1 1 1  -28   18   23 o   39.089   1.9139   15.688   1.0466   19.209   2.1995   12.491   1.9968   43.338   2.5377   34.840   2.8657 8.497623 3.827780 
1 1 1  -28   18   24 o   23.671   3.2515   6.1273   1.0649   7.4312   2.2979   5.0012   1.9845   26.286   4.3709   21.056   4.8150 5.229704 6.502959 
1 1 1  -28   18   25 f   22.725   3.8633   5.9704   1.2331   7.8551   2.7034   4.3899   2.2671   26.090   5.3647   19.360   5.5606 6.730202 7.726578 
1 1 1  -28   18   26 o   19.589   2.7602   4.3876   0.7898   1.3978   1.5421   7.5264   1.6189   12.326   4.6247   26.853   3.0145 -14.52673 5.520452 
1 1 1  -28   18   27 o   43.775   2.4321   20.235   1.5028   21.249   3.1519   19.311   2.8723   44.765   3.5205   42.785   3.3567 1.979755 4.864284 
1 1 1  -28   18   28 o   11.925   3.2765   1.0677   0.8308   0.0584   1.9569   1.8125   1.4438   10.822   4.7411   13.028   4.5237 -2.205603 6.553051 
1 1 1  -28   18   29 o   12.086   3.4853   0.7434   0.9048  -0.4270   1.4653   2.6327   2.3654   8.8005   3.9614   15.371   5.7356 -6.570860 6.970624 
1 1 1  -28   18   30 o   15.410   3.7641   2.5200   1.0246   4.9674   2.4945   0.8141   1.7388   19.546   5.8939   11.274   4.6834 8.272503 7.528119 
1 1 1  -28   18   31 o   28.216   2.8706   8.9259   1.1279   9.0562   2.0736   8.7706   2.4730   28.763   3.6047   27.670   4.4686 1.092415 5.741274 
1 1 1  -28   18   32 o   13.712   3.6421   2.0875   0.9505   2.4115   2.0705   1.8125   1.7572   14.406   5.3680   13.018   4.9239 1.388321 7.284213 
1 1 1  -28   18   33 o   8.7959   3.9127   0.0000   0.0000  ?   ?   -0.1321   1.3916  ?   ?    8.7959   3.9127      ?      ? 
1 1 1  -28   19    1 o   47.018   1.7076   22.016   1.1196   28.183   2.5098   17.050   2.0214   52.901   2.3722   41.136   2.4570 11.76513 3.415252 
1 1 1  -28   19    2 o   76.545   1.4686   58.884   1.5892   56.688   3.1212   61.163   3.2379   75.091   2.0783   77.999   2.0756 -2.908684 2.937211 
1 1 1  -28   19    3 o   88.754   1.6383   79.612   2.0436   69.449   4.0858   89.782   4.0888   83.026   2.4605   94.481   2.1638 -11.45461 3.276635 
1 1 1  -28   19    4 o   46.480   1.9405   21.920   1.2640   18.361   2.5068   25.541   2.5498   42.622   2.9407   50.338   2.5326 -7.715683 3.880944 
1 1 1  -28   19    5 o   57.898   1.7193   33.668   1.4038   36.551   2.9798   31.101   2.6542   60.226   2.4739   55.569   2.3882 4.656570 3.438537 
1 1 1  -28   19    6 o   15.413   3.6787   2.3008   0.9475   2.6911   2.0521   1.9661   1.7603   16.389   5.4006   14.437   4.9966 1.952750 7.357456 
1 1 1  -28   19    7 o   41.972   2.0490   16.355   1.0524   23.018   3.3423   13.293   1.5360   47.591   3.5115   36.352   2.1127 11.23940 4.098058 
1 1 1  -28   19    8 o   73.789   2.1774   50.243   1.6859   67.360   6.5003   44.249   2.2764   81.191   4.0031   66.387   1.7145 14.80432 4.354781 
1 1 1  -28   19    9 o  112.074   2.3457  127.962   2.9587  126.394   9.5263  128.668   4.2916  111.001   4.2911  113.147   1.8965 -2.145370 4.691454 
1 1 1  -28   19   10 o   70.710   2.0958   47.756   1.6262   58.168   5.7723   43.672   2.2641   75.476   3.8239   65.944   1.7166 9.531769 4.191559 
1 1 1  -28   19   11 o   27.281   3.7195   8.3612   0.9368   6.8536   3.7355   8.8658   1.2503   24.884   7.1346   29.677   2.1065 -4.793222 7.439077 
1 1 1  -28   19   12 o   18.011   3.3894   3.4721   0.8831   0.8786   2.9215   4.5957   1.2657   14.732   6.0923   21.290   2.9724 -6.558471 6.778748 
1 1 1  -28   19   13 o   81.586   1.6109   67.448   1.8235   64.392   4.0397   69.962   3.3239   79.810   2.5308   83.361   1.9937 -3.550995 3.221757 
1 1 1  -28   19   14 o   23.890   2.3680   5.8307   0.7957   6.7277   1.6404   4.9859   1.5452   25.698   3.1918   22.082   3.4989 3.616316 4.735966 
1 1 1  -28   19   15 o   83.055   1.5428   69.212   1.7635   72.702   4.1349   66.616   3.0751   84.775   2.4388   81.336   1.8904 3.439171 3.085611 
1 1 1  -28   19   16 o   51.279   1.5813   26.403   1.1396   29.755   2.4945   23.584   2.0982   54.240   2.2994   48.318   2.1712 5.922096 3.162523 
1 1 1  -28   19   17 o   15.480   3.5307   2.4470   0.9090   1.5606   2.0828   3.1334   1.6128   13.965   5.3377   16.995   4.6230 -3.030045 7.061391 
1 1 1  -28   19   18 o   24.767   2.7327   6.3514   0.9210   8.3466   2.0951   4.7862   1.6435   28.403   3.6881   21.131   4.0334 7.272263 5.465400 
1 1 1  -28   19   19 o   63.919   1.4755   41.351   1.3231   41.395   2.8539   41.312   2.4668   63.895   2.2333   63.942   1.9289 -0.4785156E-01 2.950983 
1 1 1  -28   19   20 o   25.750   2.7237   7.2910   0.9028   10.611   1.8432   4.1042   1.7695   32.195   2.8625   19.305   4.6347 12.89052 5.447423 
1 1 1  -28   19   21 o   18.632   3.2955   3.8362   0.8285   3.6157   2.1719   3.9721   1.3394   18.006   5.5138   19.257   3.6110 -1.250645 6.590977 
1 1 1  -28   19   22 o   50.614   1.9086   26.426   1.3450   24.287   2.8938   28.284   2.5129   48.553   2.9801   52.675   2.3853 -4.121479 3.817122 
1 1 1  -28   19   23 o   10.125   2.9244   0.3257   0.6957  -0.5038   1.4100   1.1336   1.3732   8.6915   3.9003   11.559   4.3584 -2.867088 5.848734 
1 1 1  -28   19   24 o   14.011   3.6045   1.3574   0.9999   3.9137   2.3531  -0.5315   1.7388   18.368   5.7627   9.6536   4.3316 8.714474 7.209075 
1 1 1  -28   19   25 o   11.436   3.0913   0.1836   0.8306   2.5928   1.7603  -1.9692   1.5729   15.291   5.0018   7.5824   3.6340 7.708195 6.182567 
1 1 1  -28   19   26 o   49.618   2.0399   25.705   1.3749   24.831   3.2317   26.352   2.3931   48.570   3.3269   50.667   2.3616 -2.097008 4.079875 
1 1 1  -28   19   27 o   29.380   2.8404   9.7961   1.0685   12.789   2.0459   6.5249   2.2364   34.980   2.9245   23.779   4.8703 11.20039 5.680870 
1 1 1  -28   19   28 o   8.7508   2.8528  -0.7947   0.7381   0.0061   1.9384  -1.2872   1.1919   10.688   4.7002   6.8139   3.2347 3.873798 5.705674 
1 1 1  -28   19   29 o   11.490   3.4378   0.5535   0.9584   1.4930   2.1688  -0.1905   1.7172   13.175   5.3204   9.8047   4.3550 3.370137 6.875505 
1 1 1  -28   19   30 o   23.939   3.7686   7.0430   1.2443   7.5233   2.4330   6.5403   2.5467   25.052   5.0331   22.827   5.6105 2.225067 7.537254 
1 1 1  -28   19   31 o   9.5039   3.0834  -0.7146   0.9368  -0.3318   1.9753  -1.0598   1.7818   10.142   4.5805   8.8657   4.1291 1.276382 6.166882 
1 1 1  -28   19   32 o   35.510   2.2631   13.725   1.1139   12.942   2.4453   14.380   2.0459   34.240   3.5708   36.779   2.7814 -2.538994 4.526250 
1 1 1  -28   20    1 o   57.102   1.5897   32.839   1.2823   30.640   2.5313   35.098   2.5989   55.156   2.2947   59.049   2.2007 -3.892712 3.179393 
1 1 1  -28   20    2 o   45.889   1.8507   21.080   1.1906   25.513   2.6173   17.381   2.1842   50.281   2.6027   41.497   2.6317 8.783493 3.701382 
1 1 1  -28   20    3 o   39.724   2.0447   15.956   1.1447   18.033   2.3654   14.008   2.2180   42.242   2.7998   37.206   2.9807 5.036694 4.089474 
1 1 1  -28   20    4 o   11.911   3.5916   0.1826   0.9970   0.1997   2.6112   0.1720   1.6128   13.245   5.6319   10.578   4.4586 2.666560 7.183174 
1 1 1  -28   20    5 o   48.326   1.7790   23.552   1.2153   23.372   2.3839   23.740   2.4791   48.143   2.4758   48.508   2.5553 -0.3650551 3.557997 
1 1 1  -28   20    6 o   61.943   1.5780   38.613   1.3816   40.265   2.8293   37.036   2.7003   63.236   2.2371   60.650   2.2261 2.586243 3.156004 
1 1 1  -28   20    7 o   57.759   2.3766   35.133   1.4246   31.058   4.8968   36.806   2.0091   54.967   4.4543   60.550   1.6590 -5.583324 4.753196 
1 1 1  -28   20    8 o   43.553   2.6549   19.767   1.1635   18.432   4.2179   20.275   1.6067   42.182   4.9996   44.925   1.7882 -2.742901 5.309740 
1 1 1  -28   20    9 o   56.271   2.0197   31.602   1.3042   33.276   4.1810   30.843   1.8954   57.125   3.6595   55.417   1.7101 1.708012 4.039362 
1 1 1  -28   20   10 o   53.657   2.2152   29.381   1.3048   28.806   4.3284   29.629   1.8678   53.004   4.0832   54.311   1.7195 -1.307407 4.430463 
1 1 1  -28   20   11 o   37.674   2.4236   15.084   1.0591   12.675   3.0966   16.337   1.6097   35.058   4.4164   40.290   1.9977 -5.232170 4.847149 
1 1 1  -28   20   12 o   24.859   3.9455   7.2323   1.0901   4.5558   3.9107   8.2667   1.5114   21.138   7.4348   28.580   2.6442 -7.441698 7.890986 
1 1 1  -28   20   13 o   10.874   3.0910   0.4306   0.7604  -0.6052   1.8033   1.1858   1.3148   9.9883   4.4482   11.759   4.2932 -1.771167 6.182088 
1 1 1  -28   20   14 o   59.827   1.4449   35.643   1.1914   39.500   2.8232   32.827   2.0613   62.540   2.2571   57.115   1.8045 5.425129 2.889786 
1 1 1  -28   20   15 o   14.880   3.2824   2.3185   0.7646   2.3562   1.5636   2.2825   1.4961   15.000   4.6958   14.760   4.5877 0.2401447 6.564882 
1 1 1  -28   20   16 o   12.565   3.3834   1.1983   0.8304   1.7357   1.8248   0.7496   1.5237   13.873   5.0584   11.258   4.4948 2.614452 6.766871 
1 1 1  -28   20   17 o   44.431   1.8966   20.459   1.1388   17.759   2.6081   22.552   2.0214   41.641   3.1317   47.222   2.1403 -5.581532 3.793195 
1 1 1  -28   20   18 o   51.288   1.7800   26.688   1.2617   27.396   2.9000   26.143   2.2333   51.783   2.8001   50.792   2.1985 0.9914131 3.560068 
1 1 1  -28   20   19 o   24.050   2.6388   6.0141   0.8970   6.1993   1.7879   5.8276   1.8002   24.439   3.6578   23.660   3.8043 0.7792969 5.277535 
1 1 1  -28   20   20 o   36.504   1.9870   13.592   1.0143   16.942   2.1903   10.703   1.8893   40.712   2.6900   32.295   2.9250 8.417294 3.973901 
1 1 1  -28   20   21 o   59.390   1.6996   35.858   1.3994   36.729   3.1826   35.174   2.4975   59.909   2.6562   58.871   2.1212 1.037590 3.399233 
1 1 1  -28   20   22 o   34.321   2.0955   12.149   1.0158   13.081   2.0675   11.250   1.9968   35.636   2.9008   33.006   3.0249 2.630009 4.190998 
1 1 1  -28   20   23 o   16.876   3.4300   3.1982   0.8792   3.9137   1.7357   2.4637   1.7818   18.645   4.6622   15.107   5.0323 3.537312 6.860030 
1 1 1  -28   20   24 o   14.030   3.6259   1.8162   0.9838   0.7188   2.1965   2.7064   1.7818   12.458   5.2249   15.602   5.0289 -3.144053 7.251881 
1 1 1  -28   20   25 o   38.889   2.1545   15.724   1.1769   18.702   2.5313   13.136   2.1995   42.346   2.9888   35.432   3.1039 6.914234 4.308990 
1 1 1  -28   20   26 o   12.121   3.5649   0.6658   1.0328  -0.1720   2.1719   1.4254   1.9692   11.166   4.9365   13.076   5.1444 -1.909920 7.129852 
1 1 1  -28   20   27 o   27.670   2.7409   8.3282   1.0658   8.7306   2.0490   7.8920   2.2211   28.522   3.5921   26.818   4.1410 1.703848 5.481863 
1 1 1  -28   20   28 f   37.833   2.5365   15.537   1.3294   14.349   2.9000   16.543   2.4545   36.143   4.0118   39.524   3.1051 -3.380844 5.073099 
1 1 1  -28   20   29 o   13.391   3.7786   1.6865   1.0810   1.9016   2.0152   1.4377   2.3316   13.572   5.2338   13.210   5.4516 0.3610754 7.557247 
1 1 1  -28   20   30 o   14.105   3.7805   2.1399   1.0368   2.0398   2.0183   2.2456   2.1320   13.868   5.2677   14.343   5.4241 -0.4754143 7.561044 
1 1 1  -28   20   31 o   30.133   3.0908   10.415   1.3124   9.2283   2.4760   11.753   2.7924   28.312   4.3728   31.954   4.3694 -3.642851 6.181692 
1 1 1  -28   20   32 o   19.124   4.3463   0.0000   0.0000  ?   ?    4.3715   1.6251  ?   ?    19.124   4.3463      ?      ? 
1 1 1  -28   21    1 o   45.625   1.8805   21.083   1.2051   17.808   2.3562   24.511   2.4668   41.962   2.8075   49.287   2.5025 -7.324837 3.760946 
1 1 1  -28   21    2 o   68.642   1.5092   47.260   1.4544   49.794   3.1734   45.115   2.6849   70.309   2.2567   66.976   2.0044 3.333389 3.018358 
1 1 1  -28   21    3 o   53.269   1.7658   28.629   1.3302   28.997   2.6634   28.262   2.6573   53.613   2.4839   52.925   2.5104 0.6880608 3.531614 
1 1 1  -28   21    4 o   94.931   1.6484   90.616   2.1980   87.838   4.0827   93.856   4.7616   93.403   2.1855   96.459   2.4682 -3.056442 3.296741 
1 1 1  -28   21    5 o   40.133   1.8999   16.025   1.0635   13.071   1.8893   19.830   2.4330   35.976   2.6258   44.290   2.7467 -8.314419 3.799839 
1 1 1  -28   21    6 o   52.207   1.8942   24.741   1.1011   35.392   4.0120   20.711   1.5176   58.997   3.4002   45.417   1.6707 13.57903 3.788499 
1 1 1  -28   21    7 o   61.566   2.0392   36.790   1.3243   42.182   4.8507   34.766   1.8217   64.273   3.7735   58.858   1.5475 5.414833 4.078496 
1 1 1  -28   21    8 o   46.184   1.8709   19.956   0.9740   26.035   3.4068   17.523   1.3640   50.592   3.3670   41.776   1.6325 8.815880 3.741888 
1 1 1  -28   21    9 o   28.253   3.8057   9.6957   1.0058   5.9935   3.8062   11.025   1.3670   23.412   7.3258   33.094   2.0654 -9.682049 7.611394 
1 1 1  -28   21   10 o   68.555   2.2736   46.623   1.6514   50.654   5.9105   45.060   2.2917   70.146   4.2130   66.964   1.7111 3.181549 4.547266 
1 1 1  -28   21   11 f   13.443   4.1827  -0.2704   1.4323  -0.5745   3.7939  -0.0860   2.3009   14.833   6.5453   12.052   5.2094 2.780593 8.365351 
1 1 1  -28   21   12 o   43.418   2.1170   18.061   1.0636   22.432   3.5389   16.183   1.5206   46.742   3.7856   40.094   1.8963 6.647797 4.234008 
1 1 1  -28   21   13 o   58.555   1.5748   34.963   1.2609   32.195   2.8754   37.125   2.2456   56.382   2.5499   60.727   1.8489 -4.344986 3.149691 
1 1 1  -28   21   14 o   10.122   3.1368  -0.2780   0.7612   0.7158   2.1565  -0.8202   1.1766   12.758   5.2502   7.4849   3.4343 5.273299 6.273646 
1 1 1  -28   21   15 o   50.775   1.5801   25.820   1.1243   30.010   2.5098   22.419   2.0367   54.452   2.3046   47.098   2.1622 7.353836 3.160166 
1 1 1  -28   21   16 o   15.939   3.2060   2.7042   0.8039   1.4807   1.6865   3.8185   1.5360   13.082   4.8506   18.797   4.1936 -5.714243 6.412087 
1 1 1  -28   21   17 o   21.200   2.7408   4.7721   0.8072   9.0286   1.8770   1.5606   1.4162   29.646   3.1656   12.754   4.4752 16.89273 5.481681 
1 1 1  -28   21   18 o   27.789   2.3700   7.8893   0.9223   9.0532   2.0675   6.9519   1.6650   29.584   3.4942   25.994   3.2028 3.590387 4.739955 
1 1 1  -28   21   19 o   53.302   1.5730   28.774   1.1793   29.771   2.5344   27.906   2.2057   54.122   2.3414   52.482   2.1014 1.640339 3.146065 
1 1 1  -28   21   20 o   26.393   2.3873   7.1582   0.8813   8.9057   1.9476   5.7139   1.6097   29.325   3.3209   23.462   3.4305 5.862673 4.774571 
1 1 1  -28   21   21 o   34.981   2.3694   12.610   1.1577   13.895   2.6112   11.588   2.0797   36.475   3.5794   33.486   3.1054 2.989227 4.738715 
1 1 1  -28   21   22 o   60.117   1.6818   36.906   1.4166   37.024   3.0751   36.806   2.6266   60.107   2.5580   60.127   2.1842 -0.2002335E-01 3.363641 
1 1 1  -28   21   23 o   18.549   3.0542   3.6706   0.7841   5.9044   1.9292   2.1412   1.3210   23.099   4.3358   14.000   4.3028 9.099483 6.108402 
1 1 1  -28   21   24 o   34.216   2.5566   12.154   1.2064   14.635   2.8969   10.383   2.0675   36.978   3.9171   31.454   3.2865 5.523485 5.113177 
1 1 1  -28   21   25 o   32.454   2.4730   11.139   1.1343   10.844   2.2088   11.449   2.3316   32.039   3.4470   32.869   3.5469 -0.8302841 4.945960 
1 1 1  -28   21   26 o   14.685   3.3535   1.7796   0.9821  -0.9093   1.9354   4.5496   1.9937   9.6750   4.4247   19.694   5.0405 -10.01913 6.707009 
1 1 1  -28   21   27 o   47.528   2.0832   23.736   1.3982   24.247   2.9030   23.261   2.6972   47.957   3.0267   47.099   2.8633 0.8577805 4.166469 
1 1 1  -28   21   28 o   8.5007   2.7340  -0.8202   0.7466   0.0645   1.3455  -1.9231   1.6773   9.1511   3.9699   7.8503   3.7601 1.300824 5.467948 
1 1 1  -28   21   29 o   13.423   3.8299   1.4799   1.1594   0.3625   2.3531   2.5651   2.2856   11.844   5.1938   15.002   5.6299 -3.157699 7.659736 
1 1 1  -28   21   30 f   9.0415   2.8288  -1.1700   0.7050   1.6404   1.8647  -2.8785   1.1336   12.854   5.0184   5.2293   2.6123 7.624377 5.657598 
1 1 1  -28   21   31 o   16.182   4.0464   3.2676   1.1409   4.2977   2.6143   2.4699   2.0244   17.881   6.0956   14.484   5.3234 3.397631 8.092897 
1 1 1  -28   21   32 o   32.201   3.0719   0.0000   0.0000  ?   ?    11.268   1.9784  ?   ?    32.201   3.0719      ?      ? 
1 1 1  -28   22    1 o   16.243   3.6779   2.7022   0.9589   2.9583   1.8217   2.4177   2.0244   16.763   5.0332   15.723   5.3641 1.039186 7.355721 
1 1 1  -28   22    2 o   55.658   1.7032   31.331   1.3333   29.734   2.7802   32.803   2.5620   54.260   2.5619   57.056   2.2452 -2.796600 3.406498 
1 1 1  -28   22    3 o   41.170   1.9006   17.195   1.0902   16.494   2.3839   17.787   2.0091   40.347   2.9542   41.993   2.3922 -1.646233 3.801280 
1 1 1  -28   22    4 o   29.499   2.5020   8.8807   1.0292   8.7183   2.2610   9.0163   1.8893   29.197   3.8720   29.801   3.1698 -0.6041756 5.003989 
1 1 1  -28   22    5 o   40.021   1.7933   16.143   1.0132   17.314   2.1228   15.074   1.9384   41.402   2.5636   38.640   2.5083 2.762112 3.586577 
1 1 1  -28   22    6 o   43.066   2.2758   17.444   1.1052   22.803   3.8615   15.295   1.5483   47.142   4.0956   38.990   1.9855 8.151863 4.551504 
1 1 1  -28   22    7 o   34.257   2.8322   11.503   0.9914   13.280   3.7663   10.869   1.3455   35.656   5.2814   32.858   2.0475 2.798374 5.664361 
1 1 1  -28   22    8 o   65.999   2.1209   42.923   1.5239   47.469   5.3053   41.091   2.1381   68.044   3.8985   63.954   1.6716 4.089886 4.241730 
1 1 1  -28   22    9 o   53.033   2.0416   27.974   1.1924   29.970   4.0520   27.141   1.6896   54.088   3.7457   51.978   1.6253 2.110317 4.083145 
1 1 1  -28   22   10 o   29.848   2.3172   8.8047   0.8396   10.009   2.5436   8.2114   1.2534   31.166   4.0807   28.530   2.1966 2.635939 4.634354 
1 1 1  -28   22   11 o   22.862   3.8502   5.6688   0.9454   5.0043   3.6833   5.8982   1.2718   21.595   7.2354   24.128   2.6355 -2.532785 7.700448 
1 1 1  -28   22   12 o   42.537   2.7022   16.718   1.2380   23.737   4.6787   14.193   1.6835   47.588   4.9158   37.485   2.2455 10.10289 5.404368 
1 1 1  -28   22   13 o   13.021   3.3630   1.3822   0.7606   2.3900   2.0214   0.7741   1.2196   15.526   5.3562   10.516   4.0682 5.009644 6.726023 
1 1 1  -28   22   14 o   69.730   1.5906   48.544   1.5336   54.583   3.6096   44.083   2.6665   73.373   2.4598   66.087   2.0174 7.285522 3.181258 
1 1 1  -28   22   15 o   59.732   1.6792   34.993   1.3499   43.051   3.4867   29.903   2.2026   65.049   2.6801   54.414   2.0240 10.63535 3.358436 
1 1 1  -28   22   16 o   12.115   3.1771   1.1252   0.7608   0.2120   1.7203   1.8493   1.3640   10.802   4.5814   13.429   4.4029 -2.627167 6.354141 
1 1 1  -28   22   17 o   28.459   2.3151   8.2537   0.8998   11.996   2.0552   5.3391   1.6005   34.204   3.0043   22.713   3.5233 11.49059 4.630228 
1 1 1  -28   22   18 o   31.262   2.3853   9.7547   1.0041   12.187   2.5958   8.2207   1.6374   34.196   3.7955   28.328   2.8901 5.868473 4.770572 
1 1 1  -28   22   19 o   28.907   2.4271   8.4725   0.9607   10.119   2.3562   7.3390   1.6220   31.111   3.7868   26.703   3.0371 4.408352 4.854257 
1 1 1  -28   22   20 o   50.283   1.6764   25.781   1.1865   25.470   2.5006   26.063   2.2579   49.940   2.5036   50.627   2.2300 -0.6868591 3.352728 
1 1 1  -28   22   21 o   44.401   1.7921   19.867   1.0268   21.489   2.7802   18.917   1.6282   45.587   3.0493   43.214   1.8838 2.372391 3.584269 
1 1 1  -28   22   22 o   18.978   3.3604   4.0881   0.9084   4.7770   1.7910   3.3792   1.8432   20.692   4.4553   17.264   5.0319 3.427931 6.720809 
1 1 1  -28   22   23 o   37.164   1.9905   14.303   1.0404   12.223   2.0183   16.515   2.1473   34.316   2.9407   40.011   2.6834 -5.694489 3.981044 
1 1 1  -28   22   24 o   8.7799   2.8682  -1.4198   0.8737  -2.9000   1.9753  -0.2458   1.5667   8.0874   3.9186   9.4723   4.1895 -1.384829 5.736492 
1 1 1  -28   22   25 o   32.019   2.2687   10.839   1.0114   11.741   1.9046   9.8181   2.1565   33.618   2.8328   30.421   3.5445 3.196589 4.537405 
1 1 1  -28   22   26 o   13.393   3.5929   1.3438   1.0231  -0.3564   1.9722   3.1764   2.1258   10.345   4.6283   16.442   5.4967 -6.096374 7.185747 
1 1 1  -28   22   27 o   12.914   3.6833   1.0076   0.9957   3.1611   2.6266  -0.3072   1.6036   16.446   6.0617   9.3814   4.1858 7.064655 7.366539 
1 1 1  -28   22   28 o   33.832   2.2687   12.311   1.0790   10.792   2.1473   13.845   2.1688   31.587   3.3990   36.076   3.0059 -4.488644 4.537493 
1 1 1  -28   22   29 o   25.818   3.4393   7.9354   1.2115   6.1471   2.4668   9.6614   2.3808   22.158   5.5686   29.478   4.0382 -7.320518 6.878658 
1 1 1  -28   22   30 o   12.208   3.5452   1.2051   0.9022   0.8018   1.4223   1.9046   2.4668   10.534   4.2874   13.881   5.6473 -3.346799 7.090407 
1 1 1  -28   22   31 o   24.924   5.0510   0.0000   0.0000  ?   ?    7.6739   2.4299  ?   ?    24.924   5.0510      ?      ? 
1 1 1  -28   23    1 o   56.374   1.6716   32.145   1.3173   31.313   2.8600   32.855   2.4422   55.649   2.5697   57.099   2.1386 -1.450695 3.343207 
1 1 1  -28   23    2 o   23.839   2.6460   5.7543   0.8741   6.3621   2.0337   5.2961   1.5329   24.879   4.0871   22.800   3.3617 2.079687 5.292011 
1 1 1  -28   23    3 o   44.322   1.8814   19.755   1.1724   22.908   2.5436   17.059   2.1750   47.581   2.6729   41.064   2.6483 6.516903 3.762710 
1 1 1  -28   23    4 o   52.024   1.6126   27.411   1.1771   31.912   2.3900   23.043   2.3194   56.279   2.1233   47.769   2.4277 8.510460 3.225255 
1 1 1  -28   23    5 o   20.724   4.3381   4.5235   1.2695   4.7862   3.6035   4.3807   1.9599   21.313   7.1565   20.135   4.9054 1.177986 8.676294 
1 1 1  -28   23    6 o   57.141   2.1138   32.385   1.2897   35.033   4.5681   31.344   1.7971   58.422   3.9096   55.861   1.6086 2.561184 4.227549 
1 1 1  -28   23    7 o   48.668   2.0018   23.491   1.0739   25.396   3.6557   22.699   1.5206   49.801   3.6703   47.535   1.5995 2.266022 4.003635 
1 1 1  -28   23    8 o   29.284   3.5795   10.674   1.0049   5.9412   3.4068   12.654   1.4254   23.128   6.8707   35.441   2.0110 -12.31324 7.158962 
1 1 1  -28   23    9 o   30.598   2.5674   9.5606   0.8794   9.6799   2.8662   9.5078   1.2687   30.485   4.7010   30.712   2.0656 -0.2271061 5.134807 
1 1 1  -28   23   10 o   13.053   4.1145  -0.4824   1.3599   0.0707   3.8339  -0.7864   2.1074   15.449   6.7017   10.657   4.7755 4.792185 8.229096 
1 1 1  -28   23   11 o   34.460   2.6113   12.104   1.0141   12.485   3.2932   11.935   1.4653   34.534   4.7681   34.386   2.1307 0.1474686 5.222509 
1 1 1  -28   23   12 o   30.488   3.7876   10.349   0.9949   9.3942   4.1810   10.648   1.3056   28.489   7.3038   32.486   2.0095 -3.996784 7.575206 
1 1 1  -28   23   13 f   12.760   2.8672   0.7787   0.6896   3.8001   1.7756  -1.1397   1.1274   18.660   4.7456   6.8603   3.2193 11.79939 5.734469 
1 1 1  -28   23   14 o   28.547   2.3031   8.0634   0.8971   10.657   2.2548   6.3498   1.4899   32.165   3.5051   24.928   2.9884 7.236971 4.606144 
1 1 1  -28   23   15 o   29.344   2.1225   8.6782   0.8399   9.6491   2.1043   8.0333   1.3978   30.579   3.4408   28.110   2.4863 2.469053 4.245079 
1 1 1  -28   23   16 o   34.039   1.8946   11.612   0.8931   15.667   2.0613   8.5125   1.5759   39.203   2.6290   28.876   2.7288 10.32725 3.789243 
1 1 1  -28   23   17 o   39.811   1.7853   16.041   0.9828   16.985   2.2764   15.323   1.7295   40.755   2.7927   38.867   2.2250 1.887875 3.570694 
1 1 1  -28   23   18 o   10.827   3.0652  -0.1081   0.7522   2.2456   1.9169  -1.6282   1.2380   14.904   5.2088   6.7503   3.2325 8.153576 6.130334 
1 1 1  -28   23   19 o   31.859   2.2668   10.392   0.9792   11.164   2.3962   9.8580   1.6558   32.687   3.6653   31.031   2.6680 1.655869 4.533547 
1 1 1  -28   23   20 f   9.8195   2.9519   0.1158   0.7181   0.5837   1.5360  -0.2949   1.3486   10.837   4.4404   8.8020   3.8908 2.034984 5.903869 
1 1 1  -28   23   21 f   19.199   3.6649   4.1641   0.9971   4.7155   2.3378   3.7540   1.7388   20.148   5.6020   18.250   4.7270 1.898024 7.329885 
1 1 1  -28   23   22 o   27.175   2.5010   7.8725   0.9420   6.3437   1.9200   9.3450   1.8493   24.388   3.9364   29.962   3.0861 -5.574905 5.001949 
1 1 1  -28   23   23 o   16.812   3.4131   3.1334   0.8742   1.9323   1.5759   4.6295   1.9630   13.587   4.7253   20.037   4.9264 -6.450804 6.826259 
1 1 1  -28   23   24 f   15.363   3.6883   2.2927   1.0873   0.1075   2.5559   3.9107   1.8924   12.345   5.4132   18.380   5.0112 -6.035262 7.376680 
1 1 1  -28   23   25 o   27.435   2.7001   8.1504   1.0333   7.5848   2.2088   8.6477   1.9415   26.331   4.1942   28.538   3.4016 -2.207096 5.400184 
1 1 1  -28   23   26 o   27.208   2.4149   7.7968   0.9164   9.5447   2.1012   6.4451   1.6251   29.814   3.5240   24.602   3.3028 5.211666 4.829754 
1 1 1  -28   23   27 o   17.308   3.7671   3.1729   1.0691   6.7584   2.7156   0.8448   1.7633   23.146   5.8583   11.470   4.7376 11.67588 7.534214 
1 1 1  -28   23   28 o   13.424   3.5342   1.5968   0.8610   0.3533   1.3609   3.7386   2.3439   9.6358   4.0802   17.211   5.7718 -7.575547 7.068401 
1 1 1  -28   23   29 o   13.427   3.5683   1.3526   0.9534   4.1626   2.4207  -0.4731   1.5729   17.892   5.8656   8.9616   4.0652 8.930517 7.136622 
1 1 1  -28   23   30 o   10.757   3.4210  -0.1885   1.0828  -0.5837   1.9968   0.2796   2.3654   9.8968   4.5142   11.616   5.1416 -1.719512 6.842042 
1 1 1  -28   23   31 o   36.198   3.5432   0.0000   0.0000  ?   ?    14.583   2.5651  ?   ?    36.198   3.5432      ?      ? 
1 1 1  -28   24    1 o   34.974   1.8934   12.340   0.9235   12.967   2.0736   11.836   1.6650   35.732   2.9016   34.217   2.4331 1.514915 3.786713 
1 1 1  -28   24    2 o   78.295   1.5358   61.205   1.6772   68.638   3.8216   55.391   2.9891   82.441   2.3178   74.148   2.0156 8.292671 3.071576 
1 1 1  -28   24    3 o   71.642   1.5808   51.504   1.5633   54.119   3.6342   49.530   2.7433   73.152   2.4840   70.131   1.9558 3.021034 3.161543 
1 1 1  -28   24    4 f   48.762   1.5904   24.108   1.0850   22.564   2.3101   25.476   2.0459   47.242   2.4450   50.282   2.0345 -3.040531 3.180738 
1 1 1  -28   24    5 o   42.463   2.7304   19.738   1.0645   16.156   4.1011   20.994   1.4377   39.211   5.2296   45.714   1.5725 -6.503735 5.460889 
1 1 1  -28   24    6 o   25.985   2.8758   6.3898   0.8197   9.0716   2.9000   5.3330   1.1428   29.010   5.1852   22.960   2.4886 6.050459 5.751502 
1 1 1  -28   24    7 o   29.792   3.3113   9.6705   0.9297   8.7767   3.4560   9.9994   1.2718   28.086   6.3074   31.499   2.0188 -3.413433 6.622634 
1 1 1  -28   24    8 o   16.228   4.1357   1.8052   0.8526   5.4958   3.7571   0.7219   1.1028   22.374   7.3074   10.083   3.8753 12.29108 8.271419 
1 1 1  -28   24    9 o   48.982   2.2426   23.968   1.1212   25.667   4.1748   23.344   1.5329   49.774   4.1938   48.191   1.5905 1.582748 4.485271 
1 1 1  -28   24   10 o   26.048   4.0391   7.8788   0.9978   5.9935   4.2332   8.4603   1.3056   23.169   7.7567   28.928   2.2567 -5.758715 8.078291 
1 1 1  -28   24   11 o   62.927   2.4343   38.986   1.5885   44.664   5.9136   36.901   2.1719   65.330   4.5260   60.525   1.7942 4.804260 4.868632 
1 1 1  -28   24   12 o   22.125   3.7106   4.7364   0.9261   7.4680   3.3423   3.6895   1.2810   25.605   6.5103   18.646   3.5625 6.958399 7.421270 
1 1 1  -28   24   13 o   35.342   1.7507   12.649   0.8611   13.001   1.9354   12.368   1.5514   35.730   2.7083   34.953   2.2192 0.7768822 3.501370 
1 1 1  -28   24   14 o   30.753   2.1087   9.2903   0.8814   13.738   2.2118   6.3437   1.4653   36.612   3.0207   24.894   2.9431 11.71762 4.217409 
1 1 1  -28   24   15 o   17.387   3.3328   2.9870   0.7792   5.2500   2.2610   1.7971   1.1889   21.680   5.2605   13.095   4.0936 8.585058 6.665626 
1 1 1  -28   24   16 o   9.5445   3.0164  -1.0361   0.7038   1.3210   2.1842  -2.1565   1.0383   13.629   5.4003   5.4600   2.6893 8.169018 6.032825 
1 1 1  -28   24   17 o   52.259   1.6635   27.538   1.1946   29.562   2.8293   26.060   2.0675   53.795   2.6297   50.722   2.0380 3.073212 3.326979 
1 1 1  -28   24   18 o   40.494   1.5874   16.693   0.8967   16.429   1.9692   16.914   1.6466   40.135   2.4532   40.853   2.0152 -0.7185326 3.174785 
1 1 1  -28   24   19 o   48.920   1.7395   24.176   1.1350   25.832   2.8785   23.098   1.8739   50.103   2.8726   47.738   1.9627 2.364853 3.479048 
1 1 1  -28   24   20 o   10.888   2.9243   0.3158   0.7325  -1.4316   1.4408   2.1228   1.4899   7.6723   3.6097   14.103   4.6018 -6.430591 5.848598 
1 1 1  -28   24   21 o   15.898   3.5498   2.7731   0.9306   1.7357   2.2118   3.5267   1.6067   14.096   5.4733   17.699   4.5217 -3.603863 7.099527 
1 1 1  -28   24   22 o   17.154   3.3985   3.3564   0.8554   3.2164   1.8708   3.4744   1.5759   16.774   5.1136   17.533   4.4778 -0.7582264 6.797001 
1 1 1  -28   24   23 o   19.394   3.5164   4.3922   1.0086   5.8368   1.9692   2.8754   2.0675   22.785   4.4807   16.002   5.4208 6.783026 7.032896 
1 1 1  -28   24   24 o   34.398   2.3788   12.141   1.1218   15.455   2.7679   9.8826   1.8862   38.075   3.6347   30.721   3.0699 7.354412 4.757675 
1 1 1  -28   24   25 o   17.470   3.6972   3.5621   0.9809   2.6204   1.7510   4.7616   2.2303   15.132   4.9887   19.807   5.4581 -4.674802 7.394483 
1 1 1  -28   24   26 o   16.623   3.8580   3.3134   1.0484   3.1764   2.1504   3.4437   2.0459   16.335   5.5284   16.911   5.3827 -0.5755234 7.716018 
1 1 1  -28   24   27 o   20.320   3.5819   4.7831   0.9825   7.1332   2.5682   3.3270   1.5913   23.933   5.4807   16.707   4.6133 7.226061 7.163817 
1 1 1  -28   24   28 o   10.636   3.1760   0.1332   0.8678   1.6005   1.8309  -1.1889   1.6497   12.854   4.9821   8.4189   3.9405 4.434600 6.352064 
1 1 1  -28   24   29 o   20.026   3.9774   5.1538   1.2120   7.2376   2.6204   3.3608   2.2548   23.779   5.5966   16.274   5.6530 7.505188 7.954776 
1 1 1  -28   24   30 o   14.905   5.5369   0.0000   0.0000  ?   ?    2.6911   2.1995  ?   ?    14.905   5.5369      ?      ? 
1 1 1  -28   25    1 o   26.979   2.9584   8.0067   0.9951   6.0273   2.3839   9.4249   1.7080   23.497   5.2105   30.461   2.8037 -6.964176 5.916883 
1 1 1  -28   25    2 o   43.637   1.7822   19.055   1.0742   21.126   2.5283   17.526   1.8678   45.617   2.7712   41.657   2.2419 3.960381 3.564466 
1 1 1  -28   25    3 o   12.655   3.3966   1.2521   0.8379   1.2442   1.7265   1.2595   1.6282   12.739   4.8624   12.570   4.7440 0.1688290 6.793279 
1 1 1  -28   25    4 o   39.004   2.8147   15.681   1.3319   15.713   3.8707   15.664   2.0306   38.690   5.0022   39.318   2.5822 -0.6280327 5.629347 
1 1 1  -28   25    5 o   33.988   2.7718   11.842   0.9285   12.039   3.5328   11.772   1.2595   33.782   5.2288   34.194   1.8417 -0.4117851 5.543675 
1 1 1  -28   25    6 o   25.607   2.7931   6.7519   0.7731   7.1823   2.5528   6.5649   1.1090   25.715   5.1455   25.499   2.1746 0.2161541 5.586153 
1 1 1  -28   25    7 o   11.353   3.6344  -0.1426   0.7968  -2.5528   4.0458   0.4485   0.9923   13.632   6.3000   9.0737   3.6257 4.558514 7.268827 
1 1 1  -28   25    8 o   42.427   1.9402   17.952   0.9846   19.378   3.0013   17.255   1.4653   43.456   3.4533   41.398   1.7698 2.058601 3.880394 
1 1 1  -28   25    9 o   21.214   3.8321   4.2150   0.8429   6.4942   3.6096   3.5205   1.0998   23.848   7.0697   18.579   2.9597 5.268267 7.664186 
1 1 1  -28   25   10 o   33.140   2.4958   11.695   0.9055   10.285   2.8938   12.337   1.3179   31.301   4.6226   34.980   1.8838 -3.679104 4.991679 
1 1 1  -28   25   11 f   39.779   2.8384   16.827   1.0465   15.615   4.1380   17.237   1.4008   38.183   5.4186   41.374   1.6929 -3.191238 5.676899 
1 1 1  -28   25   12 o   23.509   2.3797   5.4561   0.7466   7.0011   1.9814   4.5220   1.1981   25.973   3.8144   21.045   2.8465 4.928631 4.759436 
1 1 1  -28   25   13 o   12.117   3.0920   0.1303   0.6331   3.8891   2.2456  -1.3455   0.8817   18.719   5.5817   5.5155   2.6621 13.20338 6.184037 
1 1 1  -28   25   14 o   33.324   1.8145   11.324   0.8451   11.161   1.8432   11.462   1.5606   33.047   2.7887   33.601   2.3222 -0.5533638 3.629009 
1 1 1  -28   25   15 o   13.055   3.0416   1.6437   0.6967   0.6482   1.6036   2.4084   1.2319   11.197   4.5540   14.912   4.0332 -3.715085 6.083213 
1 1 1  -28   25   16 o   67.716   1.6035   45.628   1.4942   54.212   3.6096   39.564   2.5498   72.936   2.4745   62.496   2.0399 10.43988 3.206923 
1 1 1  -28   25   17 o   13.694   3.2748   1.5659   0.8696  -0.2796   1.8586   3.1887   1.6343   10.420   4.5917   16.969   4.6707 -6.549061 6.549687 
1 1 1  -28   25   18 o   18.276   3.0325   3.7097   0.8105   2.2671   1.7357   4.9736   1.5206   14.707   4.9668   21.844   3.4807 -7.136337 6.065030 
1 1 1  -28   25   19 o   11.692   3.3307   0.7947   0.7911   1.6835   2.1012   0.2580   1.2687   13.927   5.3501   9.4567   3.9688 4.470305 6.661459 
1 1 1  -28   25   20 o   10.267   3.0134   0.0633   0.7462   1.4746   1.7050  -1.0353   1.3271   12.844   4.8525   7.6893   3.5744 5.154835 6.026895 
1 1 1  -28   25   21 o   20.762   2.9306   4.8840   0.8126   3.6495   1.8586   5.8429   1.4438   17.834   5.0068   23.690   3.0473 -5.856411 5.861242 
1 1 1  -28   25   22 o   20.313   3.4245   4.8789   1.0235   2.8109   2.3992   6.4174   1.7848   16.063   5.8058   24.563   3.6332 -8.499525 6.848904 
1 1 1  -28   25   23 o   11.923   3.1035   1.3202   0.6948   1.0015   1.3670   1.6497   1.4131   11.133   4.3071   12.713   4.4695 -1.580100 6.207008 
1 1 1  -28   25   24 o   16.062   3.9183   2.9015   1.1131   1.9630   2.6143   3.5973   1.9384   14.684   5.8778   17.441   5.1829 -2.756650 7.836522 
1 1 1  -28   25   25 o   32.679   2.2846   11.402   1.0371   10.740   2.2641   11.962   1.9139   31.575   3.5852   33.782   2.8327 -2.206964 4.569207 
1 1 1  -28   25   26 o   44.816   2.1957   20.904   1.3640   26.935   3.2164   16.463   2.3685   50.220   3.2023   39.412   3.0048 10.80811 4.391317 
1 1 1  -28   25   27 o   31.088   2.9207   10.728   1.2435   11.455   2.9430   10.196   2.1535   31.537   4.6660   30.639   3.5143 0.8975449 5.841347 
1 1 1  -28   25   28 o   21.361   3.4052   5.7675   1.0872   8.2606   2.0029   2.8078   2.3777   27.383   3.6573   15.340   5.7451 12.04275 6.810483 
1 1 1  -28   25   29 o   15.725   3.8699   3.0174   1.0388   2.2671   1.8248   4.0090   2.4115   13.992   5.0627   17.458   5.8545 -3.465596 7.739847 
1 1 1  -28   25   30 o   13.554   4.9500   0.0000   0.0000  ?   ?    2.1535   1.7480  ?   ?    13.554   4.9500      ?      ? 
1 1 1  -28   26    1 o   30.465   2.3268   9.5151   1.0007   8.7921   1.9876   10.248   2.0152   29.275   3.3946   31.655   3.1831 -2.379629 4.653562 
1 1 1  -28   26    2 o   51.651   1.5899   26.810   1.1456   28.754   2.5835   25.261   2.0582   53.276   2.4247   50.026   2.0572 3.250019 3.179815 
1 1 1  -28   26    3 o   67.137   1.5475   45.177   1.4401   48.842   3.3300   42.384   2.5375   69.446   2.3976   64.829   1.9571 4.617081 3.094920 
1 1 1  -28   26    4 o   37.838   3.0498   14.480   0.9757   15.701   4.4820   14.140   1.2472   38.188   5.8684   37.488   1.6635 0.6996956 6.099583 
1 1 1  -28   26    5 o   19.946   3.1866   4.6858   0.8296   2.1381   2.4422   5.9965   1.2564   15.586   5.8255   24.306   2.5846 -8.719894 6.373127 
1 1 1  -28   26    6 o   64.001   2.5251   39.865   1.4102   46.621   6.4297   37.967   1.8063   66.535   4.8318   61.466   1.4694 5.068829 5.050272 
1 1 1  -28   26    7 f   27.944   3.3392   9.0622   0.8697   6.8321   3.1734   9.9041   1.1981   24.548   6.3989   31.339   1.9115 -6.790724 6.678339 
1 1 1  -28   26    8 o   50.817   2.2877   23.954   1.1483   32.265   4.7493   21.304   1.5145   55.623   4.2692   46.010   1.6458 9.612843 4.575441 
1 1 1  -28   26    9 o   45.237   2.1944   20.913   0.9780   20.988   3.7171   20.887   1.3271   44.889   4.1403   45.585   1.4556 -0.6955681 4.388751 
1 1 1  -28   26   10 o   29.421   3.7245   9.5769   1.0072   9.0286   3.9782   9.7628   1.3486   27.783   7.1256   31.059   2.1711 -3.275789 7.448981 
1 1 1  -28   26   11 o   12.996   4.1347  -0.6559   1.4710  -1.0660   3.9414  -0.4116   2.3470   14.370   6.4810   11.623   5.1359 2.746748 8.269304 
1 1 1  -28   26   12 o   40.516   1.5807   16.429   0.8893   18.699   2.0675   14.715   1.5606   42.895   2.4099   38.137   2.0460 4.757988 3.161312 
1 1 1  -28   26   13 o   34.762   1.6583   11.825   0.7691   14.703   2.0306   10.070   1.2380   37.961   2.6746   31.562   1.9613 6.399490 3.316589 
1 1 1  -28   26   14 o   24.884   2.6153   6.1721   0.8435   7.6739   2.3531   5.3330   1.3148   26.953   4.3654   22.815   2.8815 4.137726 5.230619 
1 1 1  -28   26   15 f   47.726   1.5385   22.664   1.0165   27.325   2.4115   19.268   1.7572   51.835   2.3262   43.618   2.0143 8.217224 3.077078 
1 1 1  -28   26   16 o   40.549   1.8576   17.017   0.9981   15.802   2.4453   17.854   1.6865   39.124   3.1251   41.975   2.0090 -2.850632 3.715108 
1 1 1  -28   26   17 o   22.256   3.3518   5.2089   0.9606   7.3144   2.6081   3.9813   1.5206   25.444   5.2998   19.068   4.1049 6.376043 6.703578 
1 1 1  -28   26   18 o   25.241   2.5555   6.4868   0.8875   8.5770   2.1627   5.0319   1.5053   28.528   3.7905   21.953   3.4284 6.574625 5.110929 
1 1 1  -28   26   19 o   12.021   3.3923   0.6358   0.7799   2.7402   2.3747  -0.3932   1.1612   16.100   5.7802   7.9434   3.5526 8.156124 6.784694 
1 1 1  -28   26   20 f   24.620   3.1779   6.8340   0.9552   6.1225   2.5774   7.2530   1.5176   22.780   5.6722   26.460   2.8677 -3.679914 6.355889 
1 1 1  -28   26   21 o   24.938   2.9318   7.0017   0.9657   9.8642   1.9753   4.2639   1.8893   30.656   3.2217   19.220   4.8993 11.43641 5.863610 
1 1 1  -28   26   22 o   21.149   3.6194   5.1418   1.0354   5.4559   2.5528   4.9275   1.7418   21.309   5.8252   20.989   4.2975 0.3197613 7.238826 
1 1 1  -28   26   23 o   22.109   2.7695   5.3308   0.8464   4.7401   1.5974   5.9965   1.8002   20.627   4.0155   23.591   3.8154 -2.964487 5.539077 
1 1 1  -28   26   24 o   31.465   2.8699   10.862   1.2280   10.820   2.8907   10.893   2.1350   30.961   4.6684   31.969   3.3392 -1.008387 5.739746 
1 1 1  -28   26   25 o   12.174   3.1886   0.4867   0.8582   3.4314   1.9753  -1.7756   1.5176   16.871   5.2771   7.4778   3.5804 9.393007 6.377107 
1 1 1  -28   26   26 o   15.388   3.8452   2.6295   1.1218   4.3223   2.2794   0.9892   2.2088   18.406   5.6512   12.370   5.2160 6.036091 7.690403 
1 1 1  -28   26   27 o   27.966   3.2121   9.0284   1.2112   8.9026   2.7095   9.1300   2.1903   27.144   5.1768   28.789   3.8042 -1.644663 6.424234 
1 1 1  -28   26   28 o   12.776   3.4042   1.2041   0.9291   3.4161   2.0459  -0.6359   1.7019   16.453   5.3925   9.0994   4.1563 7.353526 6.808391 
1 1 1  -28   26   29 o   12.416   5.1843   0.0000   0.0000  ?   ?    1.2227   2.1473  ?   ?    12.416   5.1843      ?      ? 
1 1 1  -28   27    1 o   40.628   1.8757   17.036   1.0382   15.028   2.3470   18.629   1.8616   38.337   3.0610   42.919   2.1688 -4.581799 3.751426 
1 1 1  -28   27    2 o   34.933   2.1605   12.361   1.0460   13.477   2.4238   11.514   1.8401   36.231   3.3449   33.634   2.7355 2.597626 4.321062 
1 1 1  -28   27    3 o   31.066   3.6354   9.2316   1.2704   14.269   4.4267   7.2038   1.7818   35.645   6.4460   26.486   3.3635 9.158388 7.270769 
1 1 1  -28   27    4 f   17.975   3.2846   3.6091   0.7590   1.5821   2.7771   4.3715   1.0445   15.198   6.0680   20.752   2.5166 -5.553572 6.569191 
1 1 1  -28   27    5 o   21.854   3.8311   5.5250   0.9172   3.2379   3.8799   6.2331   1.2012   18.916   7.2691   24.792   2.4225 -5.875404 7.662172 
1 1 1  -28   27    6 o   46.316   2.6663   22.865   1.0675   20.902   4.5496   23.467   1.3947   44.311   5.1337   48.320   1.4432 -4.008259 5.332692 
1 1 1  -28   27    7 o   16.237   4.2345   2.1084   0.8837   4.1841   3.9721   1.5145   1.1366   20.226   7.4545   12.248   4.0193 7.977585 8.468998 
1 1 1  -28   27    8 o   23.344   3.9669   5.9052   0.9419   5.8091   3.9690   5.9351   1.2349   22.532   7.5107   24.156   2.5562 -1.624233 7.933821 
1 1 1  -28   27    9 o   13.097   3.9334   0.7439   0.8910  -0.2120   4.0827   1.0107   1.1397   15.343   6.7777   10.851   3.9937 4.491992 7.866793 
1 1 1  -28   27   10 o   18.751   3.4763   3.5004   0.7383   4.7739   2.7863   3.0413   1.0045   20.532   6.2368   16.970   3.0726 3.562172 6.952587 
1 1 1  -28   27   11 f   34.214   3.3266   11.791   0.9519   14.119   4.3377   11.136   1.2196   35.214   6.3948   33.213   1.8360 2.000736 6.653192 
1 1 1  -28   27   12 o   18.353   3.1574   3.7674   0.7304   2.6665   2.3501   4.2639   1.0598   16.254   5.7587   20.452   2.5910 -4.198658 6.314764 
1 1 1  -28   27   13 o   35.770   1.7002   12.871   0.8392   17.793   1.9016   8.9825   1.5022   41.856   2.2716   29.684   2.5303 12.17151 3.400369 
1 1 1  -28   27   14 o   36.321   1.4340   13.091   0.7147   15.400   1.7388   11.480   1.2134   38.934   2.2329   33.708   1.7999 5.225735 2.868046 
1 1 1  -28   27   15 o   19.087   3.1540   4.0076   0.7955   3.5604   2.1504   4.2701   1.2626   17.836   5.4915   20.339   3.1039 -2.503202 6.307972 
1 1 1  -28   27   16 o   50.290   1.5271   25.502   1.0783   29.470   2.3747   22.201   1.9753   53.828   2.2058   46.753   2.1125 7.074589 3.054198 
1 1 1  -28   27   17 o   14.718   3.3910   2.2767   0.7855   2.0091   2.1043   2.4361   1.2534   14.541   5.4129   14.896   4.0860 -0.3550768 6.781917 
1 1 1  -28   27   18 o   16.485   2.7574   2.9694   0.7971  -0.5468   2.0244   5.2531   1.3148   10.441   4.6796   22.530   2.9179 -12.08899 5.514823 
1 1 1  -28   27   19 o   20.849   2.9678   4.5753   0.8478   7.3267   2.0859   2.6911   1.4285   26.179   3.9838   15.519   4.4000 10.66083 5.935583 
1 1 1  -28   27   20 o   26.675   3.0068   7.8803   0.9874   7.4895   2.6020   8.1193   1.5913   25.386   5.2980   27.965   2.8452 -2.578815 6.013626 
1 1 1  -28   27   21 o   11.708   3.0214   0.8259   0.7517  -0.7864   1.4807   2.4883   1.5268   8.4937   3.8785   14.922   4.6339 -6.428179 6.042842 
1 1 1  -28   27   22 o   13.215   3.2668   1.0874   0.9451  -1.6527   2.0705   3.3884   1.7388   9.3201   4.3716   17.109   4.8555 -7.788965 6.533543 
1 1 1  -28   27   23 o   21.390   3.2908   5.3312   0.9630   4.8169   2.0705   5.7784   1.8002   20.096   5.1326   22.683   4.1201 -2.587219 6.581698 
1 1 1  -28   27   24 o   15.300   3.8472   2.6473   1.0307   2.6757   2.4392   2.6266   1.7848   15.511   5.8170   15.088   5.0366 0.4233828 7.694495 
1 1 1  -28   27   25 o   15.212   3.2654   2.0158   0.9626   5.5542   2.1197  -0.9277   1.7633   21.406   5.0306   9.0183   4.1645 12.38774 6.530705 
1 1 1  -28   27   26 o   39.618   2.2847   16.812   1.2782   15.520   2.5068   18.156   2.6081   38.011   3.2974   41.226   3.1632 -3.214874 4.569328 
1 1 1  -28   27   27 o   16.881   4.2444   3.6845   1.2860   4.1718   2.4975   3.1672   2.6511   17.785   5.9580   15.978   6.0467 1.806549 8.488828 
1 1 1  -28   27   28 o   9.6227   3.0862  -0.4880   0.9182  -0.9185   1.9016  -0.0860   1.7756   9.3050   4.3074   9.9405   4.4208 -0.6355200 6.172304 
1 1 1  -28   27   29 o   14.362   5.6225   0.0000   0.0000  ?   ?    2.4545   2.3439  ?   ?    14.362   5.6225      ?      ? 
1 1 1  -28   28    1 o   50.626   1.6244   25.789   1.1431   27.977   2.6204   24.097   2.0275   52.449   2.4980   48.803   2.0773 3.646729 3.248882 
1 1 1  -28   28    2 o   11.315   3.4279   0.1836   0.8984  -0.7311   2.6788   0.6451   1.3517   12.077   5.3988   10.553   4.2255 1.524533 6.855833 
1 1 1  -28   28    3 o   21.657   3.7963   4.2529   0.8044   7.4127   3.6833   3.3700   1.0291   25.151   7.0443   18.163   2.8330 6.988405 7.592686 
1 1 1  -28   28    4 o   44.705   2.4781   20.334   1.0778   21.304   4.1994   19.999   1.4500   44.850   4.6816   44.561   1.6270 0.2887535 4.956286 
1 1 1  -28   28    5 o   40.030   2.9626   15.349   0.9266   19.458   4.8415   14.377   1.1459   42.262   5.7280   37.799   1.5157 4.462891 5.925122 
1 1 1  -28   28    6 o   42.793   2.0650   18.297   0.9311   19.817   3.3454   17.710   1.2902   43.640   3.8330   41.946   1.5380 1.693283 4.130019 
1 1 1  -28   28    7 o   16.474   3.7039   2.6291   0.8132   0.7741   3.7509   3.1427   1.0383   15.704   6.7161   17.244   3.1258 -1.539136 7.407874 
1 1 1  -28   28    8 o   34.999   2.6824   10.284   0.8374   18.361   4.1748   8.2575   1.0476   41.397   5.0425   28.601   1.8313 12.79524 5.364724 
1 1 1  -28   28    9 o   29.371   3.9804   11.399   0.9923   6.0303   4.2301   13.044   1.2964   22.790   7.7539   35.951   1.8030 -13.16132 7.960746 
1 1 1  -28   28   10 o   53.991   2.7569   29.808   1.3726   31.635   5.6863   29.227   1.8094   54.138   5.2516   53.844   1.6802 0.2943459 5.513881 
1 1 1  -28   28   11 o   20.010   3.2901   4.1339   0.7595   4.8630   2.6051   3.8339   1.0721   20.661   5.9692   19.360   2.7690 1.301008 6.580189 
1 1 1  -28   28   12 o   31.214   1.9372   10.431   0.7764   7.9319   1.8647   12.214   1.3302   27.677   3.3687   34.751   1.9139 -7.073521 3.874408 
1 1 1  -28   28   13 o   24.597   2.4493   5.5052   0.7203   9.1607   2.4515   3.9844   1.0199   29.446   4.1626   19.747   2.5824 9.698931 4.898545 
1 1 1  -28   28   14 o   11.105   2.8766   1.0856   0.5899   1.3056   1.2564   0.8909   1.1121   11.782   4.2071   10.427   3.9243 1.354334 5.753224 
1 1 1  -28   28   15 o   21.993   2.7909   5.1232   0.7928   5.5112   2.0337   4.8753   1.2995   22.250   4.7140   21.737   2.9891 0.5130424 5.581780 
1 1 1  -28   28   16 o   25.836   2.9199   7.0151   0.9417   7.9841   2.5866   6.4604   1.4807   26.669   5.0334   25.004   2.9610 1.665190 5.839725 
1 1 1  -28   28   17 o   24.516   2.3900   6.2661   0.8202   6.6417   1.8155   5.9566   1.4961   25.104   3.6161   23.929   3.1260 1.174784 4.779991 
1 1 1  -28   28   18 o   14.449   3.6866   2.0749   0.9112   2.6266   2.3931   1.7357   1.4715   15.848   5.7914   13.051   4.5634 2.797199 7.373293 
1 1 1  -28   28   19 o   10.168   2.8920  -0.4469   0.6696   2.3562   1.8278  -2.0675   1.0568   14.768   5.0935   5.5692   2.7405 9.198599 5.783933 
1 1 1  -28   28   20 o   15.851   3.2801   2.1667   0.8157   5.9627   2.3470   0.1444   1.2503   22.586   5.2843   9.1170   3.8875 13.46861 6.560251 
1 1 1  -28   28   21 f   32.640   2.3010   11.184   1.0544   13.369   2.2456   9.2498   1.9876   35.690   3.1460   29.589   3.3586 6.101128 4.601931 
1 1 1  -28   28   22 o   8.4503   2.7709  -1.2515   0.7986  -2.8600   2.0797  -0.2488   1.2964   8.3476   4.0399   8.5530   3.7934 -0.2053728 5.541703 
1 1 1  -28   28   23 o   30.338   2.2922   9.7711   0.9803   11.016   2.0521   8.6323   1.8770   32.217   3.1848   28.460   3.2976 3.757343 4.584452 
1 1 1  -28   28   24 o   12.541   3.6018   1.2637   0.9303   1.2933   2.5958   1.2472   1.4500   13.463   5.6648   11.619   4.4499 1.844549 7.203542 
1 1 1  -28   28   25 o   16.334   3.4936   3.2150   0.8736   3.3485   1.8340   3.0935   1.6681   16.594   5.0638   16.073   4.8144 0.5218868 6.987135 
1 1 1  -28   28   26 o   14.872   3.9358   2.4172   1.1107   3.9076   2.5958   1.3025   1.9415   17.350   6.0617   12.393   5.0218 4.957362 7.871618 
1 1 1  -28   28   27 o   18.623   4.1438   4.5411   1.2003   5.4221   2.7218   3.8461   2.1473   19.939   6.1861   17.308   5.5150 2.631199 8.287517 
1 1 1  -28   28   28 o   13.873   5.2853   0.0000   0.0000  ?   ?    2.2057   2.0367  ?   ?    13.873   5.2853      ?      ? 
1 1 1  -28   29    1 o   47.132   1.7061   22.274   1.1057   24.877   2.6419   20.401   1.9016   49.381   2.6751   44.884   2.1183 4.496399 3.412200 
1 1 1  -28   29    2 o   35.160   3.3648   14.098   1.1130   11.443   3.9199   15.151   1.5544   31.614   6.4230   38.705   2.0080 -7.090666 6.729544 
1 1 1  -28   29    3 o   34.189   2.2743   9.8138   0.7547   17.526   3.4283   7.6370   0.9677   40.863   4.1949   27.516   1.7584 13.34768 4.548552 
1 1 1  -28   29    4 o   18.330   3.6937   3.3657   0.7185   3.2532   3.5144   3.3946   0.9032   18.392   6.9614   18.268   2.4720 0.1242886 7.387312 
1 1 1  -28   29    5 o   11.451   3.6435  -1.3830   1.3008  -3.3792   2.7832   0.3686   2.4422   10.124   4.8477   12.779   5.4406 -2.655041 7.287020 
1 1 1  -28   29    6 o   30.451   3.8021   10.591   0.8360   9.4126   4.2394   10.881   1.0414   28.032   7.4374   32.870   1.5842 -4.837864 7.604235 
1 1 1  -28   29    7 o   14.015   3.4978   1.6887   0.6526   2.7587   2.6173   1.3332   0.8694   16.704   6.0613   11.327   3.4926 5.377603 6.995569 
1 1 1  -28   29    8 o   41.330   2.7919   16.817   0.9845   19.891   4.5896   15.977   1.2534   42.833   5.3575   39.827   1.5735 3.005951 5.583746 
1 1 1  -28   29    9 o   11.981   3.4098   0.5685   0.7245  -2.7126   3.6127   1.3916   0.9062   12.410   5.8126   11.552   3.5666 0.8579321 6.819587 
1 1 1  -28   29   10 o   20.262   3.2676   3.9537   0.7534   6.4850   2.6634   2.9553   1.0506   23.873   5.6576   16.651   3.2713 7.221453 6.535283 
1 1 1  -28   29   11 o   20.190   3.5578   4.9257   0.8161   1.6804   3.6188   5.8706   1.0537   16.337   6.7698   24.043   2.1912 -7.706402 7.115619 
1 1 1  -28   29   12 o   22.616   2.6249   5.4818   0.7532   5.1794   1.9016   5.6801   1.2472   21.673   4.5336   23.558   2.6471 -1.885063 5.249798 
1 1 1  -28   29   13 o   10.412   3.0580   0.4405   0.7026   0.7342   1.7787   0.2488   1.1612   11.708   4.7846   9.1161   3.8097 2.591458 6.116064 
1 1 1  -28   29   14 o   63.967   1.4807   41.990   1.2660   39.306   3.0597   43.883   2.1596   62.011   2.4671   65.923   1.6380 -3.912247 2.961317 
1 1 1  -28   29   15 o   22.580   2.5716   5.1998   0.7479   10.174   1.9415   2.0828   1.2165   31.318   3.0996   13.842   4.1043 17.47604 5.143287 
1 1 1  -28   29   16 o   16.560   3.0391   3.0596   0.7909   1.2933   1.9507   4.2639   1.3302   12.923   5.1088   20.197   3.2930 -7.274338 6.078144 
1 1 1  -28   29   17 o   25.307   2.2069   6.6165   0.7823   8.0701   1.7295   5.4159   1.4285   27.827   3.1077   22.788   3.1343 5.038649 4.413797 
1 1 1  -28   29   18 o   22.091   3.0719   5.4189   0.9132   5.8644   2.0552   5.0627   1.6435   22.746   4.6781   21.435   3.9827 1.310556 6.143785 
1 1 1  -28   29   19 o   14.010   3.5239   1.9080   0.8671   0.9923   2.5467   2.3808   1.3148   13.407   5.6246   14.612   4.2469 -1.205004 7.047876 
1 1 1  -28   29   20 o   29.901   2.4501   9.3595   1.0245   11.105   2.3163   7.9749   1.8371   32.312   3.5842   27.490   3.3413 4.822309 4.900127 
1 1 1  -28   29   21 o   13.310   3.5580   1.3853   0.9135   3.3853   2.3163   0.0829   1.5084   16.904   5.7377   9.7161   4.2090 7.187600 7.115948 
1 1 1  -28   29   22 o   21.218   3.2295   5.1429   0.9203   5.7846   2.1596   4.6664   1.6036   22.109   5.0005   20.327   4.0882 1.781778 6.458963 
1 1 1  -28   29   23 o   15.440   3.6312   2.7944   0.9219   2.9553   2.0029   2.6573   1.7080   15.788   5.3355   15.091   4.9271 0.6965055 7.262495 
1 1 1  -28   29   24 o   18.678   3.8788   4.4237   1.1084   3.7724   2.6051   4.9060   1.9292   17.178   6.0654   20.178   4.8363 -2.999420 7.757524 
1 1 1  -28   29   25 o   15.405   3.6000   2.7795   0.9412   3.7755   1.9200   1.8217   1.8463   17.541   5.1430   13.269   5.0388 4.272539 7.200006 
1 1 1  -28   29   26 o   16.248   3.3968   2.7840   1.0575  -0.4178   2.1166   5.9812   2.1135   10.354   4.7027   22.142   4.9028 -11.78788 6.793535 
1 1 1  -28   29   27 o   12.341   5.1475   0.0000   0.0000  ?   ?    1.1889   2.1135  ?   ?    12.341   5.1475      ?      ? 
1 1 1  -28   30    1 o   56.213   1.7453   32.400   1.3459   30.542   3.0659   33.853   2.3992   54.618   2.8067   57.808   2.0752 -3.190727 3.490503 
1 1 1  -28   30    2 o   50.923   1.9586   25.667   1.0426   28.585   3.8154   24.570   1.4346   52.433   3.6384   49.412   1.4517 3.021332 3.917281 
1 1 1  -28   30    3 o   22.777   3.7512   5.9464   0.8145   4.7831   3.6618   6.2792   1.0476   20.660   7.2012   24.894   2.1040 -4.234297 7.502325 
1 1 1  -28   30    4 o   14.825   3.1457   2.1582   0.6534   0.4700   2.6880   2.7003   0.8632   13.388   5.7042   16.261   2.6542 -2.873131 6.291488 
1 1 1  -28   30    5 o   25.465   3.9519   8.1135   0.8471   5.0442   4.2209   8.8842   1.0598   21.266   7.6993   29.663   1.7864 -8.397316 7.903814 
1 1 1  -28   30    6 o   38.013   2.1236   13.074   0.7938   19.046   3.3700   11.234   1.0383   42.631   3.9525   33.394   1.5547 9.237526 4.247234 
1 1 1  -28   30    7 f   33.438   3.3394   11.746   0.8592   12.669   4.1380   11.505   1.0844   33.093   6.4832   33.783   1.6050 -0.6895790 6.678890 
1 1 1  -28   30    8 o   16.756   3.4396   2.6055   0.6134   4.1902   2.7494   2.1504   0.7895   19.274   6.2504   14.238   2.8732 5.036235 6.879185 
1 1 1  -28   30    9 o   28.791   3.6146   7.5007   0.8296   12.650   4.3899   6.3007   1.0230   32.651   6.9319   24.930   2.0517 7.720987 7.229163 
1 1 1  -28   30   10 o   36.422   3.4208   14.856   0.9045   13.581   4.3837   15.188   1.1397   34.013   6.6824   38.832   1.4675 -4.818859 6.841598 
1 1 1  -28   30   11 o   15.963   3.2937   2.6351   0.7023   1.3732   2.8047   3.0566   0.9370   14.662   6.0027   17.265   2.7134 -2.603648 6.587480 
1 1 1  -28   30   12 o   31.468   2.1008   10.505   0.8041   9.2283   2.2241   11.228   1.2595   29.640   3.7519   33.296   1.8914 -3.655842 4.201698 
1 1 1  -28   30   13 f   27.331   2.6461   8.4903   0.7813   6.4451   2.2794   9.5570   1.1889   23.963   4.9252   30.699   1.9364 -6.735958 5.292172 
1 1 1  -28   30   14 o   18.919   2.6506   4.1844   0.6561   2.2856   1.5636   5.5572   1.1305   14.537   4.7136   23.300   2.4259 -8.763514 5.301243 
1 1 1  -28   30   15 o   28.735   2.8515   9.0112   0.8868   8.6108   2.7924   9.1976   1.2995   27.440   5.2766   30.031   2.1636 -2.590954 5.702952 
1 1 1  -28   30   16 o   27.381   2.4379   7.8231   0.8527   8.1623   2.3101   7.6247   1.3517   27.517   4.1976   27.244   2.4807 0.2727051 4.875844 
1 1 1  -28   30   17 o   37.080   2.0867   14.105   0.9931   15.213   2.7034   13.461   1.5698   37.872   3.5691   36.288   2.1630 1.583725 4.173352 
1 1 1  -28   30   18 o   19.258   3.2618   3.9552   0.8329   6.1409   2.2456   2.6665   1.3240   23.088   5.0040   15.427   4.1854 7.661450 6.523616 
1 1 1  -28   30   19 o   19.841   3.4851   4.6606   0.9955   3.0443   2.5928   5.6678   1.6159   16.565   6.0307   23.117   3.4949 -6.552193 6.970190 
1 1 1  -28   30   20 o   19.384   3.4581   4.4011   0.9357   4.3837   2.1565   4.4145   1.6527   19.078   5.4053   19.691   4.3148 -0.6125698 6.916246 
1 1 1  -28   30   21 o   26.476   3.0265   7.4390   1.0455   12.786   2.7187   4.0980   1.6988   34.178   3.9773   18.773   4.5628 15.40542 6.052909 
1 1 1  -28   30   22 o   16.429   3.2650   2.9711   0.9183   5.4374   1.8985   0.6605   1.7787   21.646   4.5314   11.212   4.7019 10.43479 6.530047 
1 1 1  -28   30   23 o   19.976   3.5641   4.9951   1.1015   2.8324   2.5620   6.6263   1.9323   15.554   5.9272   24.399   3.9598 -8.844657 7.128269 
1 1 1  -28   30   24 f   24.286   3.1622   6.9407   1.0367   4.7462   2.0951   9.0900   2.0521   19.643   5.2361   28.928   3.5469 -9.284883 6.324306 
1 1 1  -28   30   25 o   7.0078   2.3714  -1.6520   0.6777  -1.0506   1.3210  -2.2856   1.3916   7.4589   3.4974   6.5567   3.2034 0.9022150 4.742786 
1 1 1  -28   30   26 o   24.345   4.1493   7.7963   1.3937   7.6124   3.2410   7.9350   2.4453   23.182   6.6452   25.508   4.9705 -2.326622 8.298500 
1 1 1  -28   30   27 o   13.310   5.3473   0.0000   0.0000  ?   ?    1.8616   2.1750  ?   ?    13.310   5.3473      ?      ? 
1 1 1  -28   31    1 o   45.974   2.0794   20.943   0.9818   23.593   3.6772   19.977   1.3394   47.418   3.8774   44.531   1.5039 2.886837 4.158852 
1 1 1  -28   31    2 o   40.061   2.9998   16.658   0.9475   17.520   4.6203   16.435   1.1919   39.724   5.8155   40.397   1.4753 -0.6733551 5.999697 
1 1 1  -28   31    3 o   35.122   2.7342   11.044   0.8347   16.994   4.1073   9.5263   1.0476   39.525   5.1958   30.720   1.7050 8.804939 5.468425 
1 1 1  -28   31    4 o   23.359   3.4873   8.0970   0.7258   0.1567   4.1042   9.8027   0.8817   15.511   6.8301   31.208   1.4126 -15.69705 6.974632 
1 1 1  -28   31    5 o   48.592   2.3530   23.774   1.0139   25.814   4.4298   23.169   1.3148   49.198   4.5021   47.987   1.3700 1.210941 4.705900 
1 1 1  -28   31    6 o   58.324   2.6104   35.805   1.3020   34.965   5.7108   36.053   1.6865   56.800   5.0271   59.848   1.4090 -3.047192 5.220852 
1 1 1  -28   31    7 o   13.344   3.3513   1.4921   0.6070   0.5253   2.9860   1.7388   0.7619   13.945   5.9789   12.744   3.0295 1.201480 6.702662 
1 1 1  -28   31    8 o   32.786   3.4195   11.164   0.8016   12.700   4.2271   10.804   0.9892   32.829   6.6701   32.742   1.5106 0.8676529E-01 6.838976 
1 1 1  -28   31    9 o   23.591   3.4169   6.8372   0.7149   4.5558   3.0812   7.5264   0.9308   19.885   6.6176   27.296   1.7050 -7.410555 6.833753 
1 1 1  -28   31   10 o   20.846   3.5169   5.2253   0.6962   3.2072   3.3546   5.7539   0.8786   17.850   6.7881   23.842   1.8425 -5.992060 7.033729 
1 1 1  -28   31   11 o   12.266   3.7394   0.6923   0.6716   0.0922   3.9813   0.8141   0.8079   15.086   6.6746   9.4464   3.3736 5.639240 7.478755 
1 1 1  -28   31   12 o   9.7192   2.9022   0.3279   0.6007   0.4178   1.7940   0.2826   0.9032   11.168   4.7046   8.2706   3.3996 2.897284 5.804379 
1 1 1  -28   31   13 o   38.723   1.9301   14.736   0.8395   17.474   2.8570   13.597   1.1889   40.773   3.5035   36.674   1.6209 4.099373 3.860258 
1 1 1  -28   31   14 o   38.625   2.0381   15.299   0.9407   15.934   2.8262   14.982   1.4100   38.822   3.6400   38.428   1.8346 0.3937721 4.076206 
1 1 1  -28   31   15 o   57.474   1.5540   33.051   1.1894   37.435   3.0781   30.290   1.9384   60.301   2.5523   54.648   1.7736 5.652534 3.108041 
1 1 1  -28   31   16 o   29.770   2.7501   9.6559   0.8660   9.3665   2.8170   9.7843   1.2503   28.562   5.1166   30.978   2.0181 -2.415417 5.500201 
1 1 1  -28   31   17 o   8.8139   2.6798  -0.4257   0.6663  -1.8340   1.4346   0.7956   1.2442   7.2191   3.4624   10.409   4.0910 -3.189633 5.359580 
1 1 1  -28   31   18 o   13.950   2.9142   1.3612   0.8776  -2.9153   2.3409   3.9260   1.4039   9.0676   4.3669   18.833   3.8602 -9.765177 5.828476 
1 1 1  -28   31   19 o   16.302   3.5160   3.0898   0.8781   3.0013   2.0183   3.1580   1.5544   16.068   5.3559   16.536   4.5567 -0.4680061 7.032008 
1 1 1  -28   31   20 o   12.098   3.4235   1.0874   0.8429   2.0183   2.1596   0.4915   1.3824   14.156   5.4281   10.039   4.1736 4.117303 6.847076 
1 1 1  -28   31   21 o   14.903   3.4413   2.5546   0.8385   2.2395   1.9077   2.8017   1.4961   14.288   5.1758   15.518   4.5366 -1.230859 6.882547 
1 1 1  -28   31   22 o   22.218   3.1402   5.7048   0.9756   9.1177   2.1934   2.9706   1.7572   28.733   3.8168   15.702   4.9874 13.03157 6.280333 
1 1 1  -28   31   23 o   30.490   2.6800   10.023   1.0922   11.262   2.7771   9.2191   1.8002   31.541   4.4024   29.440   3.0574 2.100922 5.359920 
1 1 1  -28   31   24 o   14.031   3.6757   2.1421   0.9982   3.0874   2.0244   1.2227   1.9692   15.798   5.3641   12.264   5.0268 3.533255 7.351366 
1 1 1  -28   31   25 o   10.247   3.3449  -0.8418   0.9542   1.3947   2.7679  -2.0183   1.4561   13.515   5.7743   6.9790   3.3780 6.536435 6.689785 
1 1 1  -28   31   26 o   15.483   5.8149   0.0000   0.0000  ?   ?    3.0413   2.4392  ?   ?    15.483   5.8149      ?      ? 
1 1 1  -28   32    1 o   24.671   3.8376   7.4453   0.7833   5.3146   3.9537   7.9718   0.9769   21.256   7.4756   28.085   1.7392 -6.829084 7.675257 
1 1 1  -28   32    2 o   40.282   2.8609   16.780   0.9185   17.772   4.4390   16.521   1.1581   40.062   5.5403   40.502   1.4297 -0.4402504 5.721776 
1 1 1  -28   32    3 o   44.104   2.4852   19.910   0.8883   20.939   4.2301   19.636   1.1244   44.020   4.8048   44.188   1.2722 -0.1680336 4.970362 
1 1 1  -28   32    4 o   33.570   2.8124   9.0825   0.6676   17.434   4.3223   7.5571   0.7895   39.749   5.4370   27.391   1.4412 12.35830 5.624731 
1 1 1  -28   32    5 o   16.026   3.2091   2.7527   0.5448  -1.9999   3.9168   3.5205   0.6328   13.384   6.1903   18.669   1.6949 -5.285293 6.418135 
1 1 1  -28   32    6 o   22.433   3.8075   5.8037   0.5980   4.7800   3.9875   5.9843   0.7035   20.493   7.4770   24.372   1.4432 -3.879858 7.615012 
1 1 1  -28   32    7 o   36.971   3.3607   14.782   0.7703   14.988   4.5373   14.739   0.9277   35.652   6.6114   38.290   1.2115 -2.638321 6.721488 
1 1 1  -28   32    8 o   13.912   2.8361   1.9321   0.5052  -1.3793   2.8416   2.6481   0.6144   11.660   5.3444   16.165   1.9004 -4.505463 5.672258 
1 1 1  -28   32    9 o   16.474   3.8769   2.1918   0.5438   4.4145   3.8646   1.8278   0.6328   19.788   7.3415   13.160   2.4948 6.627713 7.753838 
1 1 1  -28   32   10 o   21.492   4.1171   4.5221   0.6350   6.4297   4.5773   4.2148   0.7373   22.587   8.0334   20.398   1.8073 2.188887 8.234215 
1 1 1  -28   32   11 o   11.496   2.9116   1.0335   0.4988   2.4515   1.7142   0.4516   0.7035   15.006   4.9359   7.9866   3.0897 7.019346 5.823215 
1 1 1  -28   32   12 o   30.513   1.8569   8.5294   0.6240   12.583   2.3163   7.0349   0.8540   34.651   3.3423   26.375   1.6190 8.276041 3.713728 
1 1 1  -28   32   13 f   14.321   2.8520   2.0539   0.5444   3.3792   1.6189   1.3824   0.8202   17.274   4.6020   11.368   3.3701 5.906021 5.704011 
1 1 1  -28   32   14 o   30.284   2.4262   9.6346   0.7980   9.7597   2.6788   9.5816   1.1366   29.860   4.4856   30.708   1.8507 -0.8477192 4.852362 
1 1 1  -28   32   15 o   22.141   2.6346   5.2916   0.6818   5.3361   1.9968   5.2685   1.0353   21.611   4.7489   22.671   2.2833 -1.060184 5.269249 
1 1 1  -28   32   16 o   15.175   3.3354   2.4360   0.7633   1.0045   2.7279   2.9921   1.0598   13.732   5.7939   16.618   3.3062 -2.885979 6.670818 
1 1 1  -28   32   17 o   15.301   3.1815   2.5983   0.7025   2.9430   1.8002   2.3777   1.1520   16.004   5.0441   14.598   3.8788 1.406477 6.363032 
1 1 1  -28   32   18 o   14.100   3.4009   2.0799   0.8134   1.1858   2.3716   2.5467   1.2380   13.194   5.4747   15.006   4.0363 -1.812479 6.801794 
1 1 1  -28   32   19 o   14.073   3.1100   2.1172   0.7698   0.6728   1.6865   3.3300   1.4162   11.080   4.6084   17.065   4.1774 -5.984797 6.219971 
1 1 1  -28   32   20 o   22.472   3.3423   5.9892   0.9315   5.2531   2.6051   6.3990   1.4500   20.314   6.0017   24.631   2.9434 -4.316973 6.684644 
1 1 1  -28   32   21 o   12.312   3.4327   1.3193   0.8917   1.9538   1.8340   0.7188   1.7357   13.505   5.0481   11.119   4.6529 2.386518 6.865333 
1 1 1  -28   32   22 o   15.227   3.6976   2.6730   0.9536   2.2333   2.5068   2.9430   1.5391   14.663   5.7930   15.790   4.5966 -1.127586 7.395154 
1 1 1  -28   32   23 o   16.314   3.3946   3.2120   0.8371   3.8554   1.7818   2.6419   1.5790   17.756   4.8722   14.872   4.7282 2.883415 6.789268 
1 1 1  -28   32   24 o   10.323   3.1704  -0.0117   0.8443  -1.0967   1.4316   1.5483   2.0582   7.7706   3.6431   12.875   5.1898 -5.104827 6.340781 
1 1 1  -28   32   25 f   30.855   4.0223   0.0000   0.0000  ?   ?    10.826   2.4822  ?   ?    30.855   4.0223      ?      ? 
1 1 1  -28   33    1 o   44.135   2.4098   17.082   0.8618   26.994   4.6111   14.804   1.0598   49.936   4.6170   38.334   1.3824 11.60131 4.819511 
1 1 1  -28   33    2 o   27.399   2.5922   6.3878   0.5934   11.142   3.1488   5.2838   0.7311   31.923   4.9319   22.875   1.5981 9.048252 5.184330 
1 1 1  -28   33    3 o   11.572   3.4628   0.5321   0.5428  -2.5805   4.1902   0.9953   0.6236   13.384   6.2671   9.7607   2.9477 3.622847 6.925686 
1 1 1  -28   33    4 o   18.876   3.3202   3.8236   0.5023   3.6833   2.9553   3.8523   0.6052   18.214   6.4573   19.537   1.5488 -1.323221 6.640474 
1 1 1  -28   33    5 f   32.213   3.4887   12.675   0.5598   9.7229   3.8769   13.173   0.6543   28.188   6.9188   36.237   0.9029 -8.048876 6.977464 
1 1 1  -28   33    6 f   25.046   3.9801   5.8793   0.3303   9.0255   4.5158   5.6310   0.3564   26.390   7.9247   23.703   0.7517 2.686388 7.960297 
1 1 1  -28   33    7 o   17.429   5.1759   2.2229   2.1444   1.9599   3.9721   2.5313   4.6602   16.775   7.0304   18.082   7.5983 -1.306789 10.35185 
1 1 1  -28   33    8 o   16.966   5.1424   1.6799   2.1640   0.8448   3.8584   2.7464   4.9275   15.458   6.7145   18.474   7.7904 -3.016450 10.28470 
1 1 1  -28   33    9 o   19.073   5.3325   3.2609   2.2083   0.2611   4.0182   6.9212   4.9029   15.118   6.6950   23.029   8.3019 -7.910880 10.66509 
1 1 1  -28   33   10 o   15.730   4.6341   1.6845   1.7085   2.1780   3.0720   1.0660   3.8492   15.871   6.3638   15.590   6.7382 0.2812443 9.268295 
1 1 1  -28   33   11 o   31.215   4.2318   10.519   2.6419   10.519   2.6419  ?   ?    31.215   4.2318  ?   ?       ?      ? 
1 1 1  -28   33   12 o   23.253   2.3404   5.5878   0.4437   6.0580   2.0244   5.4559   0.5683   23.229   4.5188   23.277   1.2208 -0.4822350E-01 4.680831 
1 1 1  -28   33   13 o   9.4320   2.7170   0.3394   0.4837  -1.3179   2.1197   0.8294   0.6267   9.8008   4.5411   9.0632   2.9845 0.7376337 5.434018 
1 1 1  -28   33   14 o   32.689   1.9388   10.837   0.6708   11.618   2.3808   10.531   0.9339   33.086   3.5979   32.292   1.4460 0.7940788 3.877640 
1 1 1  -28   33   15 o   18.040   3.3557   3.1632   0.6439   5.2931   2.6757   2.4883   0.8479   20.837   6.0592   15.244   2.8860 5.593411 6.711375 
1 1 1  -28   33   16 o   14.993   3.2230   2.3978   0.6659   3.1949   1.9999   1.9999   0.9984   16.548   5.3272   13.438   3.6294 3.110348 6.446070 
1 1 1  -28   33   17 o   43.852   1.8824   19.478   0.9680   21.664   3.0443   18.460   1.4193   45.080   3.3766   42.624   1.6649 2.455856 3.764753 
1 1 1  -28   33   18 o   16.070   3.5256   2.7480   0.8383   4.9428   2.3224   1.5084   1.3117   20.038   5.5876   12.102   4.3009 7.936228 7.051144 
1 1 1  -28   33   19 o   11.660   3.3248   0.7566   0.8836  -0.7557   2.4115   1.6312   1.3947   10.859   4.9552   12.461   4.4342 -1.602192 6.649538 
1 1 1  -28   33   20 o   27.423   2.5091   8.1653   0.9693   9.0132   2.0797   7.4250   1.8155   28.702   3.6229   26.143   3.4724 2.559637 5.018281 
1 1 1  -28   33   21 o   7.8174   2.5674  -1.7744   0.7483  -5.1487   2.1565   0.0184   1.1459   7.2118   3.6027   8.4230   3.6589 -1.211241 5.134886 
1 1 1  -28   33   22 o   24.206   3.5003   7.1512   1.1091   6.3345   2.7371   7.7076   1.8647   21.858   6.0564   26.554   3.5111 -4.695858 7.000590 
1 1 1  -28   33   23 o   13.384   3.5498   1.9294   0.9224   1.3763   1.8401   2.4852   1.8493   12.303   4.9286   14.465   5.1102 -2.161479 7.099645 
1 1 1  -28   33   24 o   8.4023   3.8658   0.0000   0.0000  ?   ?   -0.7158   1.5022  ?   ?    8.4023   3.8658      ?      ? 
1 1 1  -28   34    1 o   14.885   3.0887   2.2548   0.4950   1.2472   2.7187   2.4791   0.6052   14.149   5.8657   15.621   1.9371 -1.471747 6.177330 
1 1 1  -28   34    2 o   21.732   3.7888   5.4123   0.4862   4.7370   4.0274   5.5050   0.5530   20.070   7.4849   23.393   1.1819 -3.323336 7.577656 
1 1 1  -28   34    3 o   35.032   3.4852   13.534   1.7261   14.051   3.5021   13.031   3.4038   35.708   4.9037   34.355   4.9538 1.352940 6.970407 
1 1 1  -28   34    4 o   20.163   5.4123   4.6820   2.1156   5.0012   3.6004   4.2271   5.1302   20.340   7.1357   19.985   8.1397 0.3548565 10.82462 
1 1 1  -28   34    5 o   60.123   3.0675   38.880   2.5971   35.316   4.8476   42.993   5.5941   57.277   4.2317   62.969   4.4420 -5.692127 6.135044 
1 1 1  -28   34    6 o   23.101   5.5943   6.5414   2.2872   3.1181   4.1134   10.829   5.1517   18.064   7.3138   28.138   8.4673 -10.07328 11.18867 
1 1 1  -28   34    7 o   16.848   4.9662   2.1495   1.9637   1.4715   4.4360   2.6880   3.5236   16.688   7.2234   17.008   6.8173 -0.3204288 9.932484 
1 1 1  -28   34    8 o   16.346   4.8597   1.8757   1.7800   2.2180   2.7310   1.2349   5.1118   15.493   6.0683   17.199   7.5924 -1.705883 9.719462 
1 1 1  -28   34    9 o   28.554   4.8583   10.031   1.9242   13.081   4.4114   7.6708   3.4130   32.326   7.0200   24.782   6.7181 7.544329 9.716654 
1 1 1  -28   34   10 o   18.237   5.4162   3.0101   2.3479   3.0966   4.2455   2.9030   5.2531   17.947   7.3728   18.526   7.9362 -0.5788937 10.83246 
1 1 1  -28   34   11 o   14.451   5.1287   2.2057   1.8647   2.2057   1.8647  ?   ?    14.451   5.1287  ?   ?       ?      ? 
1 1 1  -28   34   12 o   12.037   5.1812   0.3686   2.2579   0.3686   2.2579  ?   ?    12.037   5.1812  ?   ?       ?      ? 
1 1 1  -28   34   13 o   31.882   3.4206   10.734   2.1811   10.734   2.1811  ?   ?    31.882   3.4206  ?   ?       ?      ? 
1 1 1  -28   34   14 o   32.403   3.8823   11.314   2.5160   11.314   2.5160  ?   ?    32.403   3.8823  ?   ?       ?      ? 
1 1 1  -28   34   15 o   19.582   2.6700   4.4032   0.4526   3.7786   1.9446   4.5926   0.5898   17.847   5.1576   21.317   1.3835 -3.469713 5.339951 
1 1 1  -28   34   16 o   20.792   2.5653   3.8478   0.6146   8.2637   2.2548   2.1934   0.8448   27.412   4.1129   14.173   3.0670 13.23917 5.130547 
1 1 1  -28   34   17 o   14.336   3.1034   2.2702   0.6784   1.3179   2.1596   2.7064   0.9892   12.974   5.2821   15.697   3.2596 -2.723286 6.206894 
1 1 1  -28   34   18 o   12.060   2.5238   0.2715   0.7525  -5.0196   2.1074   3.2102   1.1704   7.1599   3.5745   16.960   3.5637 -9.799663 5.047500 
1 1 1  -28   34   19 o   17.957   3.3294   3.7353   0.8033   4.5926   2.1627   3.2287   1.2780   19.118   5.4118   16.795   3.8798 2.323666 6.658859 
1 1 1  -28   34   20 o   15.175   3.5404   2.6956   0.8774   2.4945   2.0859   2.8416   1.5145   14.808   5.4074   15.541   4.5713 -0.7325869 7.080718 
1 1 1  -28   34   21 o   15.828   3.6949   3.0018   0.9346   2.6849   2.6604   3.1734   1.4408   15.274   5.9878   16.383   4.3308 -1.109020 7.389875 
1 1 1  -28   34   22 o   27.735   2.5666   8.4373   0.9456   12.266   2.1627   5.4620   1.6804   33.675   3.2111   21.794   4.0048 11.88056 5.133236 
1 1 1  -28   34   23 o   24.076   3.8711   7.1881   1.2623   10.027   3.0628   5.1978   2.1473   27.927   5.6809   20.224   5.2600 7.703030 7.742163 
1 1 1  -28   35    1 o   39.822   4.3933   18.961   2.3278   16.678   5.0872   20.887   4.2916   36.342   7.2559   43.302   4.9554 -6.959690 8.786623 
1 1 1  -28   35    2 o   15.166   4.6071   0.8088   1.7574   2.1842   2.6849  -1.7971   5.0872   15.340   6.0151   14.991   6.9801 0.3491821 9.214278 
1 1 1  -28   35    3 o   21.023   5.5876   5.2781   2.2879   2.8662   4.1871   8.1838   5.0442   17.719   7.3077   24.327   8.4546 -6.607773 11.17511 
1 1 1  -28   35    4 o   29.760   5.1322   10.711   2.0593   7.0042   3.3239   16.749   5.4129   23.649   6.7139   35.871   7.7642 -12.22228 10.26446 
1 1 1  -28   35    5 o   24.107   5.3706   7.4552   2.3612   11.575   4.3837   2.6450   5.1179   29.969   7.3580   18.245   7.8252 11.72389 10.74124 
1 1 1  -28   35    6 o   19.709   5.3607   4.6036   2.1041   5.1241   4.3807   4.1226   4.0489   20.396   7.7569   19.021   7.4013 1.374651 10.72139 
1 1 1  -28   35    7 o   16.525   4.8382   1.5970   1.9779   3.7571   3.2164  -1.8524   5.1364   18.104   6.7014   14.946   6.9801 3.158347 9.676313 
1 1 1  -28   35    8 o   18.949   5.0362   3.7275   1.9286   7.1209   4.2209   0.8724   3.5512   23.080   7.7454   14.818   6.4392 8.262621 10.07248 
1 1 1  -28   35    9 o   33.133   5.6325   14.881   2.6918   19.864   5.5173   10.135   5.2562   39.652   7.2246   26.614   8.6432 13.03807 11.26504 
1 1 1  -28   35   10 o   12.874   4.0826  -1.4419   1.6719   1.5022   3.1519  -4.7677   3.5604   14.982   6.2699   10.767   5.2306 4.215133 8.165156 
1 1 1  -28   35   11 o   36.903   3.4755   14.411   2.5651   14.411   2.5651  ?   ?    36.903   3.4755  ?   ?       ?      ? 
1 1 1  -28   35   12 o   19.326   5.3573   4.4329   2.1412   4.4329   2.1412  ?   ?    19.326   5.3573  ?   ?       ?      ? 
1 1 1  -28   35   13 o   9.2516   4.3593  -1.8371   2.1166  -1.8371   2.1166  ?   ?    9.2516   4.3593  ?   ?       ?      ? 
1 1 1  -28   35   14 o   9.3510   4.1843  -0.3686   1.6128  -0.3686   1.6128  ?   ?    9.3510   4.1843  ?   ?       ?      ? 
1 1 1  -28   35   15 o   14.121   5.7839   1.6558   2.6051   1.6558   2.6051  ?   ?    14.121   5.7839  ?   ?       ?      ? 
1 1 1  -28   35   16 o   29.372   3.4149   9.2529   2.0060   9.2529   2.0060  ?   ?    29.372   3.4149  ?   ?       ?      ? 
1 1 1  -28   35   17 o   18.413   5.6324   4.2639   2.2671   4.2639   2.2671  ?   ?    18.413   5.6324  ?   ?       ?      ? 
1 1 1  -28   35   18 o   22.703   2.7758   5.6299   0.6681   6.2177   2.2733   5.3852   0.9462   22.549   5.1514   22.857   2.0698 -0.3076820 5.551636 
1 1 1  -28   35   19 o   15.145   3.3081   2.6542   0.7581   2.4545   2.0552   2.7709   1.2012   14.709   5.3678   15.580   3.8679 -0.8701372 6.616173 
1 1 1  -28   35   20 o   18.389   3.1087   4.3642   0.8739   0.7956   2.7218   6.0518   1.2872   12.832   5.6066   23.947   2.6876 -11.11523 6.217471 
1 1 1  -28   35   21 o   19.680   3.0537   4.5936   0.8260   3.9168   1.8985   5.1149   1.4623   17.702   5.0898   21.659   3.3757 -3.956522 6.107474 
1 1 1  -28   35   22 o   18.313   3.3563   4.1572   0.8761   3.5973   2.0613   4.5711   1.5237   16.751   5.4100   19.875   3.9738 -3.123390 6.712618 
1 1 1  -28   36    1 o   18.869   5.4444   2.7090   2.4392  -1.4285   4.4974   7.6124   5.3299   14.354   6.6368   23.384   8.6325 -9.030654 10.88887 
1 1 1  -28   36    2 o   44.920   3.9656   23.239   2.5014   22.134   5.2255   24.253   4.7985   43.456   6.0123   46.383   5.1727 -2.926327 7.931221 
1 1 1  -28   36    3 o   14.585   4.7088  -0.4503   2.0248  -0.1751   3.2471  -0.9062   5.3791   13.336   5.9532   15.834   7.2972 -2.498044 9.417552 
1 1 1  -28   36    4 f   18.690   5.2029   3.7828   2.0518   2.6542   4.3315   4.7985   3.8984   17.534   7.3446   19.846   7.3714 -2.311729 10.40584 
1 1 1  -28   36    5 o   15.181   4.7327   0.7977   1.8420   0.7066   2.9276   0.9523   4.9674   13.703   5.8990   16.659   7.4024 -2.956014 9.465458 
1 1 1  -28   36    6 o   18.658   5.3298   3.1036   2.3392   5.5357   4.1195  -0.0922   5.4129   20.903   7.6025   16.413   7.4718 4.490503 10.65955 
1 1 1  -28   36    7 o   21.394   5.7630   5.6814   2.4220   3.4345   4.3653   8.4818   5.4405   18.392   7.5024   24.397   8.7501 -6.005489 11.52608 
1 1 1  -28   36    8 o   20.248   5.4101   4.9920   2.0325   4.5005   3.3178   5.7692   5.2470   19.265   6.8407   21.231   8.3834 -1.966110 10.82020 
1 1 1  -28   36    9 o   27.253   5.1416   9.7862   2.0302   10.552   3.7724   8.8934   4.3960   29.032   6.6385   25.474   7.8534 3.557772 10.28326 
1 1 1  -28   36   10 o   18.749   5.2288   4.1626   2.0337   4.1626   2.0337  ?   ?    18.749   5.2288  ?   ?       ?      ? 
1 1 1  -28   36   11 o   22.657   5.2220   6.0887   2.3194   6.0887   2.3194  ?   ?    22.657   5.2220  ?   ?       ?      ? 
1 1 1  -28   36   12 o   13.667   5.7123   1.2841   2.6112   1.2841   2.6112  ?   ?    13.667   5.7123  ?   ?       ?      ? 
1 1 1  -28   36   13 o   25.118   4.0422   6.9243   2.0306   6.9243   2.0306  ?   ?    25.118   4.0422  ?   ?       ?      ? 
1 1 1  -28   36   14 o   17.448   6.0940   3.7417   2.6235   3.7417   2.6235  ?   ?    17.448   6.0940  ?   ?       ?      ? 
1 1 1  -28   36   15 o   10.686   4.2569   0.8694   1.3640   0.8694   1.3640  ?   ?    10.686   4.2569  ?   ?       ?      ? 
1 1 1  -28   36   16 o   17.744   6.2472   4.0950   2.7617   4.0950   2.7617  ?   ?    17.744   6.2472  ?   ?       ?      ? 
1 1 1  -28   36   17 o   11.946   4.9791   0.9431   1.9753   0.9431   1.9753  ?   ?    11.946   4.9791  ?   ?       ?      ? 
1 1 1  -28   36   18 o   20.120   4.9201   4.8875   1.9661   4.8875   1.9661  ?   ?    20.120   4.9201  ?   ?       ?      ? 
1 1 1  -28   36   19 o   17.644   6.1966   4.1564   2.7156   4.1564   2.7156  ?   ?    17.644   6.1966  ?   ?       ?      ? 
1 1 1  -28   36   20 o   16.702   3.1500   3.2166   0.6887   3.7571   2.0337   2.9399   1.0414   17.196   5.3496   16.207   3.3272 0.9895306 6.299910 
1 1 1  -28   36   21 o   10.745   4.6496   0.4301   1.8371   0.4301   1.8371  ?   ?    10.745   4.6496  ?   ?       ?      ? 
1 1 1  -28   37    1 o   25.281   6.1279   9.4129   2.6431   8.3528   5.0504   10.577   5.5450   24.038   8.4496   26.525   8.8775 -2.487030 12.25581 
1 1 1  -28   37    2 o   13.707   4.4272  -1.0889   1.9557  -2.9368   4.0397   0.6451   3.7908   12.574   5.9624   14.839   6.5460 -2.264991 8.854377 
1 1 1  -28   37    3 o   14.537   4.8038  -2.4276   2.4074  -5.5849   4.3162   1.5544   5.4436   11.685   5.6963   17.389   7.7368 -5.704041 9.607632 
1 1 1  -28   37    4 o   16.031   4.8485   1.5462   1.9474   2.5590   3.1672  -0.0707   5.0565   16.219   6.4788   15.843   7.2150 0.3758326 9.696934 
1 1 1  -28   37    5 o   16.832   5.0323   2.3525   2.0309   2.7556   4.6234   2.0367   3.6219   17.654   7.5000   16.010   6.7116 1.643814 10.06456 
1 1 1  -28   37    6 o   13.760   4.6097  -4.0347   2.4383  -8.4634   4.6725   0.7987   5.0995   11.107   5.5136   16.414   7.3891 -5.306767 9.219476 
1 1 1  -28   37    7 o   29.697   4.7656   11.398   2.0099   13.603   3.7663   8.8750   4.3100   34.165   5.5119   25.229   7.7758 8.936008 9.531264 
1 1 1  -28   37    8 o   24.980   6.1090   9.3171   2.6771   6.2915   4.9859   12.826   5.7815   21.232   8.2231   28.727   9.0367 -7.495300 12.21807 
1 1 1  -28   37    9 o   36.932   5.9417   19.392   3.0138   17.630   5.5542   21.482   6.5894   35.604   7.9962   38.261   8.7907 -2.657219 11.88345 
1 1 1  -28   37   10 o   9.3445   4.3863  -1.6251   2.0982  -1.6251   2.0982  ?   ?    9.3445   4.3863  ?   ?       ?      ? 
1 1 1  -28   37   11 o   13.717   5.0528   1.9692   1.8248   1.9692   1.8248  ?   ?    13.717   5.0528  ?   ?       ?      ? 
1 1 1  -28   37   12 o   14.330   5.1660   2.2487   1.8985   2.2487   1.8985  ?   ?    14.330   5.1660  ?   ?       ?      ? 
1 1 1  -28   37   13 o   29.711   4.4409   9.9441   2.6388   9.9441   2.6388  ?   ?    29.711   4.4409  ?   ?       ?      ? 
1 1 1  -28   37   14 o   31.108   3.5897   10.543   2.2333   10.543   2.2333  ?   ?    31.108   3.5897  ?   ?       ?      ? 
1 1 1  -28   37   15 o   12.178   5.2591   0.6758   2.3409   0.6758   2.3409  ?   ?    12.178   5.2591  ?   ?       ?      ? 
1 1 1  -28   37   16 o   20.133   5.0232   4.9091   2.0183   4.9091   2.0183  ?   ?    20.133   5.0232  ?   ?       ?      ? 
1 1 1  -28   37   17 o   6.3529   3.1397  -2.9768   1.4684  -2.9768   1.4684  ?   ?    6.3529   3.1397  ?   ?       ?      ? 
1 1 1  -28   37   18 o   23.997   5.5690   7.3451   2.6235   7.3451   2.6235  ?   ?    23.997   5.5690  ?   ?       ?      ? 
1 1 1  -28   37   19 o   22.766   4.3521   6.0856   1.9108   6.0856   1.9108  ?   ?    22.766   4.3521  ?   ?       ?      ? 
1 1 1  -28   37   20 o   15.366   6.1414   2.8508   2.8477   2.8508   2.8477  ?   ?    15.366   6.1414  ?   ?       ?      ? 
1 1 1  -28   38    1 o   14.537   4.8125  -1.9851   2.4610  -4.9736   4.5496   1.5360   5.3606   12.170   5.9125   16.904   7.5948 -4.733732 9.624906 
1 1 1  -28   38    2 o   25.089   5.8438   9.4340   2.5574   11.790   4.7155   6.6417   5.5880   28.795   7.9371   21.383   8.5792 7.412481 11.68764 
1 1 1  -28   38    3 o   13.272   4.2241  -0.1351   1.6535   0.4086   2.9092  -0.8509   3.8308   13.099   5.7593   13.446   6.1808 -0.3464518 8.448184 
1 1 1  -28   38    4 o   20.442   5.7734   5.6213   2.4524   4.2117   4.2639   7.5295   5.7723   18.640   7.4877   22.244   8.7899 -3.604124 11.54681 
1 1 1  -28   38    5 o   25.272   5.7159   9.2479   2.2504   8.8873   3.5604   9.8673   6.1163   26.027   6.7750   24.516   9.2079 1.510855 11.43181 
1 1 1  -28   38    6 o   17.573   5.3684   2.5600   2.5107   4.5773   4.8783   0.4209   5.1732   19.190   7.8965   15.956   7.2747 3.233498 10.73672 
1 1 1  -28   38    7 o   19.148   5.6656   4.4383   2.5912   5.4436   5.1548   3.4222   5.2101   20.076   8.1650   18.220   7.8567 1.856455 11.33118 
1 1 1  -28   38    8 f   15.885   4.9367   1.3477   2.1828  -0.1137   4.8230   2.5559   3.9875   15.186   6.9617   16.583   7.0013 -1.397289 9.873331 
1 1 1  -28   38    9 o   18.463   5.1816   4.1153   1.8516   3.4314   2.8416   5.3944   5.3146   16.971   6.2955   19.955   8.2319 -2.983528 10.36327 
1 1 1  -28   38   10 o   24.904   4.5077   7.1301   2.1627   7.1301   2.1627  ?   ?    24.904   4.5077  ?   ?       ?      ? 
1 1 1  -28   38   11 o   15.000   6.0474   2.2364   2.7955   2.2364   2.7955  ?   ?    15.000   6.0474  ?   ?       ?      ? 
1 1 1  -28   38   12 o   8.3376   3.9151  -1.3425   1.6773  -1.3425   1.6773  ?   ?    8.3376   3.9151  ?   ?       ?      ? 
1 1 1  -28   38   13 o   29.932   3.4946   9.7474   2.0920   9.7474   2.0920  ?   ?    29.932   3.4946  ?   ?       ?      ? 
1 1 1  -28   38   14 o   17.264   5.9241   3.7509   2.4699   3.7509   2.4699  ?   ?    17.264   5.9241  ?   ?       ?      ? 
1 1 1  -28   38   15 o   13.298   5.2641   1.6957   2.0736   1.6957   2.0736  ?   ?    13.298   5.2641  ?   ?       ?      ? 
1 1 1  -28   38   16 o   9.2536   4.3683  -1.6681   2.1443  -1.6681   2.1443  ?   ?    9.2536   4.3683  ?   ?       ?      ? 
1 1 1  -28   38   17 o   12.858   5.4392   1.2165   2.4146   1.2165   2.4146  ?   ?    12.858   5.4392  ?   ?       ?      ? 
1 1 1  -28   38   18 o   7.2860   3.5185  -1.9876   1.5452  -1.9876   1.5452  ?   ?    7.2860   3.5185  ?   ?       ?      ? 
1 1 1  -28   38   19 o   21.685   6.1172   6.4911   2.7679   6.4911   2.7679  ?   ?    21.685   6.1172  ?   ?       ?      ? 
1 1 1  -28   39    1 o   15.880   5.1119   0.6629   2.5093  -0.4209   4.6940   1.9077   5.3914   14.755   6.8064   17.004   7.6287 -2.249058 10.22373 
1 1 1  -28   39    2 o   14.480   4.8087  -1.5827   2.4933  -3.0720   4.7432   0.0676   5.2562   13.284   6.3529   15.677   7.2205 -2.393616 9.617484 
1 1 1  -28   39    3 o   16.395   4.9661   2.1503   2.1017   0.6420   4.4790   3.4836   3.9598   15.282   6.8999   17.508   7.1442 -2.225393 9.932230 
1 1 1  -28   39    4 o   36.499   5.3012   19.258   2.5017   22.822   4.0827   13.618   6.4604   44.987   4.5376   28.010   9.5823 16.97712 10.60241 
1 1 1  -28   39    5 o   15.071   4.8860  -0.9729   2.4987   2.1873   4.3622  -5.2101   5.8491   16.437   7.1397   13.706   6.6721 2.731675 9.772004 
1 1 1  -28   39    6 o   14.346   4.6515  -0.6637   2.1906  -2.9614   4.5650   1.4561   4.2117   13.063   6.2438   15.629   6.8965 -2.566678 9.303056 
1 1 1  -28   39    7 o   36.280   5.2966   19.883   2.7381   26.834   4.7862   10.589   6.3990   48.109   4.9743   24.450   9.3527 23.65877 10.59325 
1 1 1  -28   39    8 o   21.741   5.2118   6.6439   2.2128   9.1730   3.6188   2.6634   5.6955   25.980   6.8617   17.502   7.8466 8.478926 10.42359 
1 1 1  -28   39    9 o   15.158   4.8177   1.1329   2.1014   1.4346   4.9766   0.9124   3.6372   16.008   7.2480   14.308   6.3490 1.699889 9.635476 
1 1 1  -28   39   10 o   15.092   5.9180   2.5283   2.5989   2.5283   2.5989  ?   ?    15.092   5.9180  ?   ?       ?      ? 
1 1 1  -28   39   11 o   24.705   4.0661   6.8198   2.0091   6.8198   2.0091  ?   ?    24.705   4.0661  ?   ?       ?      ? 
1 1 1  -28   39   12 o   12.940   5.4567   1.1151   2.4177   1.1151   2.4177  ?   ?    12.940   5.4567  ?   ?       ?      ? 
1 1 1  -28   39   13 o   25.495   4.2112   7.3114   2.1473   7.3114   2.1473  ?   ?    25.495   4.2112  ?   ?       ?      ? 
1 1 1  -28   39   14 o   27.793   4.2666   8.7982   2.3716   8.7982   2.3716  ?   ?    27.793   4.2666  ?   ?       ?      ? 
1 1 1  -28   39   15 o   13.999   5.6696   1.9814   2.4730   1.9814   2.4730  ?   ?    13.999   5.6696  ?   ?       ?      ? 
1 1 1  -28   39   16 o   10.967   4.7916   0.3348   1.9876   0.3348   1.9876  ?   ?    10.967   4.7916  ?   ?       ?      ? 
1 1 1  -28   39   17 o   6.1585   3.0344  -2.6020   1.3455  -2.6020   1.3455  ?   ?    6.1585   3.0344  ?   ?       ?      ? 
1 1 1  -28   39   18 o   17.248   6.0807   4.1257   2.6173   4.1257   2.6173  ?   ?    17.248   6.0807  ?   ?       ?      ? 
1 1 1  -28   40    1 o   14.318   4.7742  -1.0725   2.4617  -1.3117   4.2854  -0.7496   5.7846   13.374   6.2759   15.263   7.1962 -1.889884 9.548432 
1 1 1  -28   40    2 o   12.476   4.2725  -5.4136   2.4670  -1.2810   4.5097 -10.4049   5.4467   13.681   6.4233   11.271   5.6354 2.409986 8.544951 
1 1 1  -28   40    3 o   34.302   5.0369   16.095   2.2642   15.953   3.7663   16.309   5.6771   36.635   5.1402   31.968   8.6637 4.667236 10.07377 
1 1 1  -28   40    4 o   14.040   4.5959  -0.5145   2.1896   0.3840   4.3715  -1.4162   4.3868   14.632   6.6756   13.448   6.3188 1.184510 9.191865 
1 1 1  -28   40    5 o   39.501   5.1102   21.535   2.7158   22.714   4.9766   20.119   5.9781   42.729   5.8235   36.274   8.3991 6.455257 10.22046 
1 1 1  -28   40    6 f   16.883   5.1934   2.9829   2.1866   2.7556   3.4406   3.3792   5.9996   15.962   6.6070   17.803   8.0146 -1.840593 10.38684 
1 1 1  -28   40    7 o   23.066   5.7229   8.4186   2.3210   10.414   4.9367   6.6478   4.3807   25.285   8.3764   20.847   7.8000 4.438538 11.44573 
1 1 1  -28   40    8 o   19.531   5.6961   4.6872   2.8238   9.3788   5.4651  -0.3287   5.8429   23.451   8.7245   15.610   7.3258 7.841608 11.39225 
1 1 1  -28   40    9 o   35.664   3.4282   13.741   2.4453   13.741   2.4453  ?   ?    35.664   3.4282  ?   ?       ?      ? 
1 1 1  -28   40   10 o   23.928   5.6812   7.1977   2.6819   7.1977   2.6819  ?   ?    23.928   5.6812  ?   ?       ?      ? 
1 1 1  -28   40   11 o   12.730   5.3455   1.1489   2.3040   1.1489   2.3040  ?   ?    12.730   5.3455  ?   ?       ?      ? 
1 1 1  -28   40   12 o   17.021   5.5284   3.6864   2.1504   3.6864   2.1504  ?   ?    17.021   5.5284  ?   ?       ?      ? 
1 1 1  -28   40   13 o   26.285   4.7176   8.2514   2.3900   8.2514   2.3900  ?   ?    26.285   4.7176  ?   ?       ?      ? 
1 1 1  -28   40   14 o   12.277   5.3998   0.5714   2.5590   0.5714   2.5590  ?   ?    12.277   5.3998  ?   ?       ?      ? 
1 1 1  -28   40   15 o   9.1612   4.1434  -0.3809   1.6220  -0.3809   1.6220  ?   ?    9.1612   4.1434  ?   ?       ?      ? 
1 1 1  -28   40   16 o   13.361   5.2639   1.9169   2.0644   1.9169   2.0644  ?   ?    13.361   5.2639  ?   ?       ?      ? 
1 1 1  -28   41    1 o   15.645   4.8535   0.8984   2.1282   5.1732   4.7002  -2.6388   3.8891   19.187   7.7989   12.102   5.7795 7.085140 9.706995 
1 1 1  -28   41    2 o   15.790   4.9596   1.4999   2.0392  -0.5837   3.2901   4.8968   5.3637   12.568   5.7567   19.012   8.0777 -6.444158 9.919136 
1 1 1  -28   41    3 o   14.206   4.7878  -2.0058   2.5751  -1.1520   4.3162  -3.2686   6.3836   13.616   6.3730   14.797   7.1468 -1.181519 9.575578 
1 1 1  -28   41    4 o   19.787   5.2945   5.5618   2.0303   5.6371   3.5635   5.4620   4.7186   20.048   7.0925   19.525   7.8629 0.5232677 10.58908 
1 1 1  -28   41    5 o   24.657   5.0399   8.4305   1.8838   5.5880   3.3577   12.064   4.2916   20.075   6.9055   29.239   7.3429 -9.164028 10.07984 
1 1 1  -28   41    6 o   17.640   5.4639   3.3450   2.6268   4.4237   5.0872   2.1934   5.4313   18.443   7.8523   16.836   7.5999 1.607485 10.92781 
1 1 1  -28   41    7 o   28.792   6.1260   13.906   2.8730   18.226   5.7723   9.6246   5.7201   34.284   8.4592   23.300   8.8630 10.98449 12.25198 
1 1 1  -28   41    8 o   26.327   5.7348   10.751   2.4060   16.927   5.6617   6.1870   4.1841   32.485   8.5840   20.169   7.6070 12.31623 11.46959 
1 1 1  -28   41    9 f   15.612   5.7223   2.9860   2.3378   2.9860   2.3378  ?   ?    15.612   5.7223  ?   ?       ?      ? 
1 1 1  -28   41   10 o   15.820   5.0930   3.0874   1.8278   3.0874   1.8278  ?   ?    15.820   5.0930  ?   ?       ?      ? 
1 1 1  -28   41   11 o   15.271   5.8959   2.7771   2.5590   2.7771   2.5590  ?   ?    15.271   5.8959  ?   ?       ?      ? 
1 1 1  -28   41   12 o   9.0043   4.2921  -1.8678   2.1197  -1.8678   2.1197  ?   ?    9.0043   4.2921  ?   ?       ?      ? 
1 1 1  -28   41   13 o   12.421   4.8296   1.5483   1.7234   1.5483   1.7234  ?   ?    12.421   4.8296  ?   ?       ?      ? 
1 1 1  -28   41   14 o   20.236   5.7774   5.4958   2.4545   5.4958   2.4545  ?   ?    20.236   5.7774  ?   ?       ?      ? 
1 1 1  -28   42    1 o   15.872   4.9359   2.3450   2.1510   3.0259   4.3346   1.6742   4.2701   16.479   7.1368   15.266   6.8204 1.213243 9.871712 
1 1 1  -28   42    2 o   12.669   4.3474  -5.2053   2.5680  -0.7281   4.5742 -10.9363   5.8552   13.870   6.5042   11.468   5.7702 2.401895 8.694800 
1 1 1  -28   42    3 o   21.337   5.6207   7.4533   2.3758   8.2790   3.9137   6.1778   6.0457   23.258   7.4489   19.417   8.4191 3.840883 11.24135 
1 1 1  -28   42    4 o   12.513   4.3132  -4.2013   2.4408  -3.5574   4.3469  -5.0258   5.5665   12.067   5.8399   12.959   6.3490 -0.8927050 8.626386 
1 1 1  -28   42    5 o   18.688   5.3972   5.1197   2.2147   6.9765   5.0657   3.6772   3.9352   20.394   8.1743   16.983   7.0498 3.411478 10.79440 
1 1 1  -28   42    6 o   21.369   5.9367   7.9067   2.6345   5.8798   4.9797   10.184   5.5941   19.291   7.9645   23.447   8.8061 -4.155602 11.87350 
1 1 1  -28   42    7 o   15.162   4.8877   1.2132   2.1584  -0.4301   3.5543   3.7540   5.4958   12.831   5.9202   17.494   7.7788 -4.662871 9.775448 
1 1 1  -28   42    8 o   18.009   5.3875   3.9026   2.6012   7.1700   4.7370  -0.0768   5.7692   20.745   8.0192   15.273   7.1967 5.471818 10.77501 
1 1 1  -28   42    9 o   25.888   5.5367   8.5156   2.7832   8.5156   2.7832  ?   ?    25.888   5.5367  ?   ?       ?      ? 
1 1 1  -28   42   10 o   15.540   5.8597   2.9860   2.4822   2.9860   2.4822  ?   ?    15.540   5.8597  ?   ?       ?      ? 
1 1 1  -28   42   11 o   12.435   5.1603   1.2749   2.1074   1.2749   2.1074  ?   ?    12.435   5.1603  ?   ?       ?      ? 
1 1 1  -28   42   12 o   14.620   5.8630   2.4822   2.6081   2.4822   2.6081  ?   ?    14.620   5.8630  ?   ?       ?      ? 
1 1 1  -28   43    1 o   18.286   5.2578   4.9473   2.1302   4.8323   4.6571   5.0442   3.9260   18.129   7.6058   18.443   7.2615 -0.3147583 10.51554 
1 1 1  -28   43    2 o   14.031   4.5255   0.5997   1.8849  -0.6144   3.1764   2.3716   4.6356   12.093   5.5861   15.970   7.1215 -3.877507 9.051027 
1 1 1  -28   43    3 o   21.829   6.1457   8.0740   2.8587   2.4791   4.8169   16.242   7.0318   16.159   7.2310   27.499   9.9394 -11.34005 12.29138 
1 1 1  -28   43    4 o   18.857   7.8022   5.5511   4.7954   5.5511   4.7954  ?   ?    18.857   7.8022  ?   ?       ?      ? 
1 1 1  -28   43    5 o   11.916   5.4334  -0.2734   2.8877  -0.2734   2.8877  ?   ?    11.916   5.4334  ?   ?       ?      ? 
1 1 1  -28   43    6 o   16.560   4.8608   3.4733   1.8637   3.5697   3.3393   3.3515   4.2179   16.555   6.6362   16.565   7.1043 -0.1051521E-01 9.721651 
1 1 1  -28   43    7 o   16.254   5.3499   2.0175   2.8729   1.4162   4.7032   2.9614   7.3820   15.201   6.9319   17.307   8.1507 -2.106069 10.69979 
1 1 1  -28   43    8 o   17.890   5.5211   4.2056   2.1719   4.2056   2.1719  ?   ?    17.890   5.5211  ?   ?       ?      ? 
1 1 1  -28   43    9 o   13.635   5.0746   2.1627   1.8493   2.1627   1.8493  ?   ?    13.635   5.0746  ?   ?       ?      ? 
1 1 1  -27    0    1 o   55.689   1.9998   31.165   2.2211   31.165   2.2211   31.165   2.2211   55.689   1.9998   55.689   1.9998 0.000000 0.000000 
1 1 1  -27    0    2 o   51.505   2.2308   26.711   2.2886   26.711   2.2886   26.711   2.2886   51.505   2.2308   51.505   2.2308 0.000000 0.000000 
1 1 1  -27    0    3 o   70.076   2.0754   49.290   2.9030   49.290   2.9030   49.290   2.9030   70.076   2.0754   70.076   2.0754 0.000000 0.000000 
1 1 1  -27    0    4 o   40.613   2.3577   16.684   1.9016   16.684   1.9016   16.684   1.9016   40.613   2.3577   40.613   2.3577 0.000000 0.000000 
1 1 1  -27    0    5 o  174.711   2.7718  306.091   9.6799  306.091   9.6799  306.091   9.6799  174.711   2.7718  174.711   2.7718 0.000000 0.000000 
1 1 1  -27    0    6 o  143.263   2.5277  205.790   7.2376  205.790   7.2376  205.790   7.2376  143.263   2.5277  143.263   2.5277 0.000000 0.000000 
1 1 1  -27    0    7 o   67.973   2.1219   46.396   2.8785   46.396   2.8785   46.396   2.8785   67.973   2.1219   67.973   2.1219 0.000000 0.000000 
1 1 1  -27    0    8 o   19.101   4.6542   4.2547   1.5391   4.2547   1.5391   4.2547   1.5391   19.101   4.6542   19.101   4.6542 0.000000 0.000000 
1 1 1  -27    0    9 o   38.187   2.3925   14.779   1.8125   14.779   1.8125   14.779   1.8125   38.187   2.3925   38.187   2.3925 0.000000 0.000000 
1 1 1  -27    0   10 o   53.765   2.0463   29.073   2.1934   29.073   2.1934   29.073   2.1934   53.765   2.0463   53.765   2.0463 0.000000 0.000000 
1 1 1  -27    0   11 o   6.4162   4.4169  -1.0414   1.7633  -1.0414   1.7633  -1.0414   1.7633   6.4162   4.4169   6.4162   4.4169 0.000000 0.000000 
1 1 1  -27    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27    0   13 o   8.8515   4.7595   1.1397   1.1489   1.1397   1.1489   1.1397   1.1489   8.8515   4.7595   8.8515   4.7595 0.000000 0.000000 
1 1 1  -27    0   14 o  166.185   2.6171  277.193   8.6938  277.193   8.6938  277.193   8.6938  166.185   2.6171  166.185   2.6171 0.000000 0.000000 
1 1 1  -27    0   15 o   27.454   3.6544   7.9749   1.9507   7.9749   1.9507   7.9749   1.9507   27.454   3.6544   27.454   3.6544 0.000000 0.000000 
1 1 1  -27    0   16 o   77.496   1.8894   60.270   2.9245   60.270   2.9245   60.270   2.9245   77.496   1.8894   77.496   1.8894 0.000000 0.000000 
1 1 1  -27    0   17 o   48.523   2.1906   23.750   2.1166   23.750   2.1166   23.750   2.1166   48.523   2.1906   48.523   2.1906 0.000000 0.000000 
1 1 1  -27    0   18 o   20.951   5.3246   5.2070   1.9261   5.2070   1.9261   5.2070   1.9261   20.951   5.3246   20.951   5.3246 0.000000 0.000000 
1 1 1  -27    0   19 o   51.301   2.1368   26.527   2.1842   26.527   2.1842   26.527   2.1842   51.301   2.1368   51.301   2.1368 0.000000 0.000000 
1 1 1  -27    0   20 o   50.030   2.4191   25.304   2.4084   25.304   2.4084   25.304   2.4084   50.030   2.4191   50.030   2.4191 0.000000 0.000000 
1 1 1  -27    0   21 o   16.629   6.7457   3.9444   2.1873   3.9444   2.1873   3.9444   2.1873   16.629   6.7457   16.629   6.7457 0.000000 0.000000 
1 1 1  -27    0   22 o   50.442   2.3928   25.737   2.4023   25.737   2.4023   25.737   2.4023   50.442   2.3928   50.442   2.3928 0.000000 0.000000 
1 1 1  -27    0   23 o   73.308   2.4069   54.212   3.5205   54.212   3.5205   54.212   3.5205   73.308   2.4069   73.308   2.4069 0.000000 0.000000 
1 1 1  -27    0   24 o   60.754   2.5812   37.383   3.1242   37.383   3.1242   37.383   3.1242   60.754   2.5812   60.754   2.5812 0.000000 0.000000 
1 1 1  -27    0   25 o   23.815   5.4183   6.6355   2.2456   6.6355   2.2456   6.6355   2.2456   23.815   5.4183   23.815   5.4183 0.000000 0.000000 
1 1 1  -27    0   26 f   66.158   2.5318   44.354   3.3393   44.354   3.3393   44.354   3.3393   66.158   2.5318   66.158   2.5318 0.000000 0.000000 
1 1 1  -27    0   27 o   43.660   2.3146   19.378   2.0091   19.378   2.0091   19.378   2.0091   43.660   2.3146   43.660   2.3146 0.000000 0.000000 
1 1 1  -27    0   28 o   14.554   6.9245   3.3423   2.2825   3.3423   2.2825   3.3423   2.2825   14.554   6.9245   14.554   6.9245 0.000000 0.000000 
1 1 1  -27    0   29 o   14.679   6.0187   3.1642   1.7357   3.1642   1.7357   3.1642   1.7357   14.679   6.0187   14.679   6.0187 0.000000 0.000000 
1 1 1  -27    0   30 o   20.646   6.6045   5.7016   2.3962   5.7016   2.3962   5.7016   2.3962   20.646   6.6045   20.646   6.6045 0.000000 0.000000 
1 1 1  -27    0   31 o   25.655   4.4258   7.3359   2.0859   7.3359   2.0859   7.3359   2.0859   25.655   4.4258   25.655   4.4258 0.000000 0.000000 
1 1 1  -27    0   32 o   36.626   3.7001   14.297   2.6604   14.297   2.6604   14.297   2.6604   36.626   3.7001   36.626   3.7001 0.000000 0.000000 
1 1 1  -27    0   33 o   30.041   3.6587   9.7690   2.1443   9.7690   2.1443   9.7690   2.1443   30.041   3.6587   30.041   3.6587 0.000000 0.000000 
1 1 1  -27    0   34 o   53.953   2.6296   30.032   2.8232   30.032   2.8232   30.032   2.8232   53.953   2.6296   53.953   2.6296 0.000000 0.000000 
1 1 1  -27    0   35 o   15.147   7.3948   4.0182   2.6204   4.0182   2.6204   4.0182   2.6204   15.147   7.3948   15.147   7.3948 0.000000 0.000000 
1 1 1  -27    0   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27    1    1 o   84.018   1.4388   70.483   1.7039   78.431   3.6311   63.455   3.2102   88.463   2.0523   79.573   2.0172 8.889709 2.877673 
1 1 1  -27    1    2 o   70.350   1.4274   49.555   1.4179   45.392   2.7494   53.987   2.9276   67.300   2.0427   73.400   1.9943 -6.099670 2.854777 
1 1 1  -27    1    3 o  115.664   1.6043  134.421   2.6164  144.817   5.1947  123.872   5.2715  120.193   2.1610  111.135   2.3717 9.058746 3.208560 
1 1 1  -27    1    4 o  153.529   1.9137  236.577   4.1531  248.353   8.4388  225.165   8.1777  157.295   2.6825  149.762   2.7302 7.532959 3.827494 
1 1 1  -27    1    5 o   81.570   1.4779   66.639   1.7029   68.595   3.5297   64.816   3.2901   82.722   2.1335   80.419   2.0456 2.302818 2.955719 
1 1 1  -27    1    6 o  311.758   4.1884  981.187   26.115  981.187   26.115  ?   ?   311.758   4.1884  ?   ?       ?      ? 
1 1 1  -27    1    7 o   66.935   1.3874   44.907   1.3081   51.124   2.7034   39.079   2.5344   71.429   1.8923   62.441   2.0294 8.988461 2.774806 
1 1 1  -27    1    8 o   35.108   2.0194   12.383   1.0019   13.111   2.0398   11.680   1.9692   36.124   2.8233   34.091   2.8881 2.032806 4.038834 
1 1 1  -27    1    9 o   49.376   1.6293   24.321   1.1316   21.842   2.0951   27.233   2.4607   46.660   2.2451   52.093   2.3618 -5.432461 3.258612 
1 1 1  -27    1   10 o  101.062   1.4926  102.353   2.1315  107.502   4.3991   97.514   4.1349  103.523   2.1247   98.601   2.0968 4.921928 2.985117 
1 1 1  -27    1   11 o   43.568   1.7180   19.046   1.0532   22.100   2.2026   16.248   2.0183   46.918   2.3473   40.218   2.5092 6.700130 3.435947 
1 1 1  -27    1   12 o   22.659   2.3194   5.3902   0.6766   8.4357   1.4746   2.8078   1.2503   28.975   2.5445   16.342   3.8786 12.63342 4.638723 
1 1 1  -27    1   13 o  115.482   1.5488  133.273   2.5132  143.078   5.4804  124.969   4.6418  119.366   2.2956  111.598   2.0797 7.767891 3.097595 
1 1 1  -27    1   14 o   74.417   1.3191   55.359   1.3831   62.792   2.9368   48.743   2.6143   79.124   1.8558   69.711   1.8751 9.412910 2.638195 
1 1 1  -27    1   15 o   26.548   2.2640   7.0767   0.8401   7.5418   1.8770   6.7000   1.5206   27.315   3.4359   25.782   2.9491 1.532976 4.527921 
1 1 1  -27    1   16 o   64.473   1.3453   41.685   1.2235   46.436   2.5344   37.251   2.3654   68.027   1.8628   60.920   1.9414 7.107361 2.690571 
1 1 1  -27    1   17 o   65.916   1.3661   43.627   1.2730   43.601   2.5068   43.653   2.5866   65.900   1.9019   65.932   1.9616 -0.3115082E-01 2.732248 
1 1 1  -27    1   18 o   47.476   1.6225   22.704   1.0874   23.965   2.1565   21.421   2.1934   48.818   2.2088   46.134   2.3772 2.683666 3.244955 
1 1 1  -27    1   19 o   14.064   3.0269   1.7590   0.7646  -0.0092   1.5882   3.4007   1.4746   10.224   4.3712   17.904   4.1883 -7.679845 6.053858 
1 1 1  -27    1   20 o   69.618   1.5441   48.064   1.4814   54.396   3.5297   43.484   2.5528   73.463   2.4024   65.773   1.9406 7.690544 3.088279 
1 1 1  -27    1   21 o   57.340   1.7328   33.176   1.4014   36.910   2.8785   29.632   2.7310   60.500   2.3789   54.181   2.5203 6.319157 3.465692 
1 1 1  -27    1   22 f   61.199   1.8618   37.985   1.6041   39.905   3.1058   35.933   3.3178   62.845   2.4710   59.553   2.7856 3.292519 3.723592 
1 1 1  -27    1   23 o   52.851   1.7580   28.204   1.3112   30.858   2.7494   25.783   2.5068   55.222   2.4894   50.479   2.4830 4.743233 3.516005 
1 1 1  -27    1   24 o   50.087   1.9000   25.464   1.3440   23.507   2.5989   27.559   2.7832   48.093   2.7020   52.082   2.6720 -3.989494 3.800006 
1 1 1  -27    1   25 o   78.984   1.8451   63.402   2.0595   66.346   4.2455   60.629   3.9997   80.753   2.6287   77.215   2.5900 3.538292 3.690273 
1 1 1  -27    1   26 o   22.249   3.0828   5.7970   0.8943   3.0751   2.1228   7.7783   1.5452   16.912   5.4928   27.587   2.8006 -10.67476 6.165556 
1 1 1  -27    1   27 o   17.530   2.8880   3.1149   0.8409   6.1901   1.7910   0.3932   1.5852   24.376   3.6736   10.684   4.4572 13.69210 5.775989 
1 1 1  -27    1   28 o   41.948   2.0027   18.051   1.1834   20.635   2.4791   15.692   2.2641   44.842   2.7643   39.054   2.8986 5.787422 4.005392 
1 1 1  -27    1   29 o   32.609   2.0188   10.977   0.9290   9.9901   1.8278   11.996   1.8893   31.088   2.9398   34.130   2.7678 -3.041748 4.037667 
1 1 1  -27    1   30 o   34.396   2.6666   12.606   1.2868   10.651   2.5313   14.629   2.6173   31.540   4.0128   37.253   3.5130 -5.712320 5.333276 
1 1 1  -27    1   31 o   32.478   2.1269   10.998   0.9764   11.526   1.9999   10.494   1.9077   33.239   3.0083   31.716   3.0075 1.522840 4.253814 
1 1 1  -27    1   32 o   51.201   2.0946   27.450   1.5003   27.418   2.7709   27.488   3.2717   51.365   2.6973   51.037   3.2052 0.3287201 4.189124 
1 1 1  -27    1   33 o   23.184   3.0580   6.1133   0.9650   6.2699   1.9692   5.9627   1.8924   23.459   4.3601   22.908   4.2890 0.5506554 6.116031 
1 1 1  -27    1   34 o   24.662   3.3365   7.4850   1.0236   5.6402   2.6266   8.6630   1.6773   20.763   5.9922   28.561   2.9363 -7.798359 6.672960 
1 1 1  -27    1   35 o   12.917   3.7430   1.0556   1.1004  -0.4178   1.9169   3.0413   2.5835   9.9534   4.5029   15.880   5.9805 -5.926430 7.486093 
1 1 1  -27    1   36 o   27.119   3.1777   8.4967   1.1479   7.8152   1.9692   9.4495   2.7525   26.528   3.7115   27.710   5.1591 -1.182549 6.355446 
1 1 1  -27    2    1 o   26.164   2.2958   6.7258   0.8301   8.3466   1.9876   5.5634   1.4254   28.799   3.4507   23.529   3.0290 5.269930 4.591554 
1 1 1  -27    2    2 o   83.063   1.3042   68.536   1.5194   60.822   2.7648   77.946   3.3731   77.924   1.7740   88.202   1.9121 -10.27780 2.608331 
1 1 1  -27    2    3 o   33.471   2.1830   11.262   1.0329   11.514   2.0552   11.007   2.0767   33.850   3.0357   33.091   3.1378 0.7589455 4.365911 
1 1 1  -27    2    4 o   74.493   1.3249   54.990   1.3818   47.392   2.4914   64.454   3.1027   68.782   1.8111   80.204   1.9343 -11.42170 2.649793 
1 1 1  -27    2    5 o  124.496   1.5930  154.246   2.7752  141.810   5.0166  169.645   6.2116  118.942   2.1088  130.049   2.3882 -11.10712 3.185976 
1 1 1  -27    2    6 o   20.512   2.9566   4.3568   0.8251   5.4559   1.8217   3.4468   1.5084   22.905   4.1274   18.119   4.2343 4.785816 5.913116 
1 1 1  -27    2    7 o   76.354   1.3865   58.408   1.4963   61.465   3.0505   55.465   2.9368   78.315   1.9476   74.393   1.9739 3.922501 2.772948 
1 1 1  -27    2    8 o   25.923   2.2546   6.7929   0.8163   5.3729   1.5821   8.3067   1.6865   23.098   3.4247   28.747   2.9334 -5.648777 4.509231 
1 1 1  -27    2    9 o   43.656   1.7206   19.007   1.0544   15.848   1.9507   22.724   2.2948   39.733   2.4548   47.580   2.4115 -7.847103 3.441137 
1 1 1  -27    2   10 o   39.659   1.6701   15.465   0.9192   19.424   2.1596   12.531   1.6005   43.981   2.4551   35.336   2.2647 8.645309 3.340143 
1 1 1  -27    2   11 o   14.697   3.3158   2.0484   0.8256   2.9614   1.4684   0.8755   1.8862   16.781   4.3428   12.612   5.0117 4.169508 6.631530 
1 1 1  -27    2   12 o  156.818   1.8490  246.961   4.0976  259.310   8.4418  235.312   7.9626  160.621   2.6279  153.016   2.6019 7.605270 3.698055 
1 1 1  -27    2   13 o   39.821   1.4229   15.954   0.7961   18.469   1.6251   13.538   1.5606   42.914   1.8934   36.728   2.1245 6.185730 2.845788 
1 1 1  -27    2   14 o   88.479   1.4103   77.969   1.7198   83.030   4.0335   74.207   2.9983   90.927   2.2180   86.031   1.7426 4.896736 2.820645 
1 1 1  -27    2   15 o   43.177   1.4575   18.512   0.8770   23.869   1.9630   14.186   1.5852   48.765   2.0127   37.588   2.1086 11.17738 2.914981 
1 1 1  -27    2   16 o   30.536   2.4863   9.7669   1.0201   6.5556   2.0890   12.832   1.9937   25.390   4.1137   35.682   2.7937 -10.29235 4.972674 
1 1 1  -27    2   17 o   41.507   1.5295   17.273   0.8937   16.540   1.6742   18.112   1.9169   40.574   2.0632   42.440   2.2584 -1.865776 3.058958 
1 1 1  -27    2   18 o  115.789   1.7024  134.182   2.7730  153.646   6.0058  117.485   5.1517  123.538   2.4307  108.040   2.3842 15.49727 3.404816 
1 1 1  -27    2   19 o   10.898   2.9074   0.1653   0.6585   2.3194   1.6988  -1.1981   1.0752   15.188   4.9120   6.6090   3.1120 8.578688 5.814829 
1 1 1  -27    2   20 o   56.168   1.5892   31.023   1.2318   38.317   2.9645   25.839   2.1074   61.656   2.4041   50.681   2.0791 10.97480 3.178369 
1 1 1  -27    2   21 o   72.890   1.6271   53.398   1.6717   60.159   3.5328   47.324   3.1734   77.261   2.2863   68.519   2.3157 8.742516 3.254143 
1 1 1  -27    2   22 o   58.439   1.5982   34.325   1.3162   31.602   2.4730   37.423   2.8140   55.982   2.2087   60.897   2.3104 -4.914700 3.196327 
1 1 1  -27    2   23 o   85.722   1.5491   74.543   1.8615   86.661   3.7540   62.623   3.6925   92.726   2.0242   78.718   2.3454 14.00828 3.098156 
1 1 1  -27    2   24 o   31.730   2.2563   10.275   1.0075   9.8795   1.8862   10.727   2.1627   31.112   3.0313   32.349   3.3427 -1.236908 4.512521 
1 1 1  -27    2   25 o   23.916   3.2350   6.1922   1.0522   6.1286   2.0275   6.2607   2.1873   23.839   4.4183   23.993   4.7265 -0.1535511 6.470013 
1 1 1  -27    2   26 f   80.731   1.6563   66.062   1.7992   66.856   4.4052   65.513   3.0413   80.925   2.7218   80.537   1.8881 0.3884659 3.312576 
1 1 1  -27    2   27 o   52.804   1.5448   28.414   1.1443   26.382   2.3962   30.271   2.1903   50.928   2.3525   54.680   2.0029 -3.752060 3.089622 
1 1 1  -27    2   28 o   24.725   2.9751   6.5592   1.0092   5.3453   1.9139   7.9135   2.1350   22.025   4.5003   27.425   3.8925 -5.400202 5.950111 
1 1 1  -27    2   29 o   28.549   2.7608   9.2681   0.9549   6.3590   2.2671   11.385   1.6497   23.753   4.9365   33.344   2.4737 -9.591259 5.521595 
1 1 1  -27    2   30 o   24.431   3.3181   6.5863   1.0563   6.3529   1.7480   6.9427   2.6696   24.529   3.5631   24.332   5.5985 0.1966934 6.636158 
1 1 1  -27    2   31 o   18.353   3.6675   3.9275   0.9909   3.5512   2.3316   4.2056   1.7234   17.468   5.7567   19.239   4.5456 -1.770603 7.335009 
1 1 1  -27    2   32 o   14.740   3.7064   2.1693   0.9136   1.2012   1.4500   3.8185   2.4699   11.664   4.4549   17.815   5.9249 -6.151216 7.412845 
1 1 1  -27    2   33 o   37.846   2.0515   15.071   1.0928   14.733   2.2917   15.378   2.0890   37.331   3.0695   38.361   2.7227 -1.030441 4.103031 
1 1 1  -27    2   34 o   37.918   2.3721   15.741   1.2094   14.147   2.8109   16.945   2.1228   35.670   3.9401   40.167   2.6424 -4.496601 4.744153 
1 1 1  -27    2   35 o   12.430   3.4424   0.3781   1.0571   3.3454   2.1596  -2.4668   2.0705   16.387   5.5403   8.4738   4.0873 7.913339 6.884823 
1 1 1  -27    2   36 o   66.550   1.8124   46.459   1.6949   43.966   3.1396   49.382   3.6833   64.796   2.4227   68.305   2.6963 -3.508751 3.624792 
1 1 1  -27    3    1 o  151.482   1.7264  230.169   3.6957  228.640   7.2131  231.776   7.5786  150.977   2.3888  151.988   2.4932 -1.011246 3.452858 
1 1 1  -27    3    2 o   42.543   1.6600   18.501   0.9693   15.139   2.0797   21.436   1.8155   38.835   2.6777   46.252   1.9627 -7.417503 3.319962 
1 1 1  -27    3    3 o   38.971   1.9470   15.242   1.0713   16.626   2.2026   13.932   2.0859   40.695   2.7062   37.247   2.8000 3.448029 3.894084 
1 1 1  -27    3    4 o   23.913   3.0205   5.9166   0.9855   7.7445   2.0675   4.2516   1.8831   27.726   3.7283   20.101   4.7531 7.625706 6.040927 
1 1 1  -27    3    5 o   90.177   1.4230   81.563   1.8111   79.522   3.7233   83.497   3.5267   89.070   2.0901   91.285   1.9317 -2.214767 2.846022 
1 1 1  -27    3    6 o  110.870   1.6220  123.599   2.5270  104.924   4.9459  143.109   5.1671  102.267   2.4181  119.473   2.1624 -17.20660 3.244009 
1 1 1  -27    3    7 o   40.889   1.8431   17.151   1.0321   12.423   2.0828   21.796   2.0459   35.158   2.9621   46.621   2.1942 -11.46368 3.686291 
1 1 1  -27    3    8 o   26.783   2.5773   7.2311   0.9759   7.2591   1.9814   7.2038   1.9231   26.831   3.6924   26.734   3.5966 0.9671593E-01 5.154611 
1 1 1  -27    3    9 o   75.824   1.4182   57.685   1.5171   52.000   2.9798   63.581   3.0904   72.009   2.0691   79.639   1.9403 -7.629730 2.836486 
1 1 1  -27    3   10 o   56.544   1.4997   32.108   1.1973   34.108   2.3900   30.099   2.3992   58.317   2.0492   54.771   2.1902 3.545650 2.999348 
1 1 1  -27    3   11 o   29.208   3.1636   9.2952   1.0924   7.1485   2.8877   10.601   1.7572   25.941   5.7195   32.475   2.7055 -6.533232 6.327146 
1 1 1  -27    3   12 o   43.512   1.5844   18.882   0.9687   17.047   1.7818   21.068   2.1228   41.216   2.1615   45.808   2.3170 -4.592289 3.168708 
1 1 1  -27    3   13 o  171.602   2.0003  296.342   4.8538  292.261   9.5908  300.524   9.8273  170.411   2.8140  172.792   2.8437 -2.380737 4.000650 
1 1 1  -27    3   14 o   30.161   1.7537   9.1595   0.7464   9.6768   1.4746   8.6292   1.5114   31.031   2.3759   29.291   2.5800 1.740591 3.507379 
1 1 1  -27    3   15 o   15.465   3.3255   2.3823   0.8246   3.4099   1.6773   1.3885   1.6220   17.951   4.6396   12.980   4.7655 4.970824 6.651043 
1 1 1  -27    3   16 o   51.875   2.1023   27.031   2.1811   27.031   2.1811  ?   ?    51.875   2.1023  ?   ?       ?      ? 
1 1 1  -27    3   17 o   67.923   1.4777   46.352   1.4186   46.012   2.7771   46.707   2.9000   67.674   2.0518   68.171   2.1270 -0.4968033 2.955320 
1 1 1  -27    3   18 o   42.359   1.7371   18.160   1.0302   16.736   2.1719   19.446   1.9599   40.745   2.6652   43.973   2.2286 -3.227825 3.474210 
1 1 1  -27    3   19 o   29.151   2.2389   9.0716   0.8381   10.970   1.4592   6.5096   1.9692   33.022   2.2094   25.279   3.8948 7.742928 4.477821 
1 1 1  -27    3   20 o   93.641   1.4770   88.235   1.9549   89.275   3.8554   87.165   3.9659   94.212   2.0461   93.069   2.1306 1.142914 2.954006 
1 1 1  -27    3   21 o   47.519   1.7548   22.850   1.1694   27.120   2.4115   18.831   2.2702   51.866   2.3248   43.171   2.6293 8.694870 3.509656 
1 1 1  -27    3   22 o   23.783   2.9470   6.1557   0.9316   8.6815   1.8647   3.6342   1.8616   29.207   3.1922   18.359   4.9548 10.84815 5.894040 
1 1 1  -27    3   23 o   97.668   1.6202   96.299   2.2364   91.883   4.3592  100.952   4.5926   95.373   2.2853   99.963   2.2972 -4.590500 3.240330 
1 1 1  -27    3   24 o   14.566   3.3924   1.9817   0.8864   3.1058   1.5299   0.4332   2.1074   16.937   4.4560   12.196   5.1164 4.741497 6.784809 
1 1 1  -27    3   25 o   30.358   2.6162   9.6058   1.1078   10.429   2.0982   8.6845   2.3470   31.854   3.2935   28.863   4.0658 2.990896 5.232362 
1 1 1  -27    3   26 o   45.378   1.8254   20.959   1.1423   21.132   2.6266   20.825   2.0214   45.438   2.8903   45.318   2.2302 0.1199265 3.650711 
1 1 1  -27    3   27 o   83.942   1.5794   71.782   1.8627   67.698   3.8953   75.525   3.5697   81.554   2.3882   86.330   2.0675 -4.775627 3.158744 
1 1 1  -27    3   28 o   62.082   1.7768   39.438   1.5567   41.948   3.0935   36.895   3.1334   64.125   2.4121   60.038   2.6095 4.087318 3.553571 
1 1 1  -27    3   29 o   35.292   2.1091   12.569   1.0174   15.249   2.5160   10.749   1.7080   38.242   3.2896   32.343   2.6405 5.898537 4.218208 
1 1 1  -27    3   30 o   21.179   3.1929   4.9445   0.9519   3.2594   1.7510   6.9519   2.0859   16.920   4.8957   25.437   4.1001 -8.517227 6.385818 
1 1 1  -27    3   31 o   50.411   1.8478   26.490   1.2920   23.492   2.7709   29.110   2.4207   47.517   2.9157   53.304   2.2707 -5.787254 3.695588 
1 1 1  -27    3   32 o   14.059   3.7517   1.9598   0.9887   1.7787   1.6742   2.2211   2.4146   13.242   4.8436   14.877   5.7307 -1.635713 7.503402 
1 1 1  -27    3   33 o   18.431   3.4689   4.1075   1.0125   1.9630   2.2794   5.8214   1.8217   14.168   5.5450   22.694   4.1695 -8.525375 6.937758 
1 1 1  -27    3   34 o   14.608   3.8049   2.3207   1.0255   3.6188   2.3992   1.3517   1.7910   16.923   5.8357   12.293   4.8840 4.630707 7.609758 
1 1 1  -27    3   35 o   18.419   3.4425   3.9100   1.0449   1.0138   1.8954   7.4680   2.3286   11.851   4.9045   24.986   4.8322 -13.13533 6.885023 
1 1 1  -27    3   36 o   19.415   4.0901   5.0075   1.2221   5.5019   2.2518   4.4206   2.6726   20.775   5.3786   18.056   6.1633 2.718393 8.180196 
1 1 1  -27    4    1 o   67.754   1.4722   46.182   1.4025   42.725   2.8969   49.425   2.7187   65.277   2.2189   70.231   1.9355 -4.954491 2.944489 
1 1 1  -27    4    2 o  171.490   1.9820  295.510   4.7983  270.876   9.4618  320.855   9.7352  164.215   2.8809  178.766   2.7229 -14.55107 3.964050 
1 1 1  -27    4    3 o  116.873   2.3302   0.0000   0.0000  ?   ?   136.993   5.4467  ?   ?   116.873   2.3302      ?      ? 
1 1 1  -27    4    4 o   63.709   1.5194   40.823   1.3624   36.415   2.7341   45.201   2.7156   60.261   2.2685   67.158   2.0218 -6.896370 3.038762 
1 1 1  -27    4    5 o   13.073   3.3897   1.3617   0.8202   0.9646   1.8831   1.6681   1.4531   12.786   5.0306   13.361   4.5445 -0.5752459 6.779331 
1 1 1  -27    4    6 o   84.120   1.3807   70.950   1.6412   67.409   3.2747   74.508   3.2901   82.010   1.9965   86.229   1.9078 -4.218948 2.761479 
1 1 1  -27    4    7 o   61.965   1.4105   38.417   1.2340   36.096   2.3624   40.956   2.5835   60.011   1.9683   63.920   2.0209 -3.908405 2.821042 
1 1 1  -27    4    8 f   45.046   1.6923   20.354   1.0747   22.939   2.2272   17.944   2.0767   47.813   2.3291   42.280   2.4559 5.533073 3.384659 
1 1 1  -27    4    9 o   48.424   1.6530   23.543   1.1302   25.501   2.2979   21.648   2.2241   50.410   2.2792   46.438   2.3947 3.971844 3.305929 
1 1 1  -27    4   10 f   46.109   1.8178   21.367   1.1809   18.705   2.2948   24.189   2.4330   43.142   2.6595   49.076   2.4788 -5.933739 3.635617 
1 1 1  -27    4   11 o   70.483   1.8700   50.772   1.5877   47.312   4.5803   52.608   2.4299   68.507   3.3430   72.458   1.6768 -3.950272 3.739923 
1 1 1  -27    4   12 o   82.172   1.9189   67.051   2.0710   71.780   5.4282   64.134   3.3485   84.393   3.2160   79.951   2.0941 4.442024 3.837718 
1 1 1  -27    4   13 o   19.597   2.4488   3.9349   0.6496   4.0243   1.4746   3.8646   1.1612   19.607   3.8988   19.588   2.9641 0.1879692E-01 4.897617 
1 1 1  -27    4   14 o   42.845   1.6177   18.773   0.9556   14.546   1.9599   22.794   1.8647   38.028   2.5770   47.663   1.9561 -9.635059 3.235316 
1 1 1  -27    4   15 o   57.083   1.4566   32.344   1.1517   29.666   2.0152   35.915   2.6880   54.379   1.8529   59.787   2.2480 -5.407970 2.913214 
1 1 1  -27    4   16 o   64.472   1.5925   41.711   1.4498   44.787   3.0259   38.882   2.7832   66.747   2.2667   62.196   2.2375 4.551033 3.184983 
1 1 1  -27    4   17 o   14.100   3.3375   1.9208   0.7738   1.9876   1.7480   1.8678   1.3885   14.496   4.9828   13.703   4.4417 0.7923775 6.675087 
1 1 1  -27    4   18 f   55.809   1.6034   31.162   1.2594   27.669   2.3439   35.217   2.7218   52.452   2.2344   59.165   2.3002 -6.713207 3.206724 
1 1 1  -27    4   19 o   43.680   1.8399   19.185   1.1285   20.048   2.4545   18.450   2.0890   44.564   2.7539   42.795   2.4407 1.769169 3.679804 
1 1 1  -27    4   20 o   14.627   3.2293   2.1432   0.7704   1.2534   1.7971   2.8109   1.3486   12.994   4.9606   16.261   4.1359 -3.266496 6.458566 
1 1 1  -27    4   21 o   57.823   1.6512   33.701   1.3491   34.188   2.7740   33.239   2.6266   58.220   2.3823   57.425   2.2869 0.7946510 3.302368 
1 1 1  -27    4   22 o   28.144   2.2441   8.0534   0.8914   7.2837   1.7234   8.8781   1.8463   26.745   3.2219   29.543   3.1247 -2.798193 4.488267 
1 1 1  -27    4   23 o   40.565   2.0295   16.730   1.1634   16.223   2.3470   17.228   2.3071   39.940   2.9382   41.189   2.8006 -1.249489 4.059077 
1 1 1  -27    4   24 f   35.955   2.1684   13.189   1.1012   12.598   2.1197   13.827   2.2917   35.131   3.0169   36.779   3.1155 -1.648510 4.336797 
1 1 1  -27    4   25 o   38.850   1.8331   15.351   1.0032   13.369   1.9354   17.483   2.0828   36.228   2.6711   41.472   2.5111 -5.244141 3.666140 
1 1 1  -27    4   26 f   53.402   1.5490   28.859   1.1678   26.481   2.2456   31.436   2.4330   51.112   2.1968   55.693   2.1843 -4.581379 3.097926 
1 1 1  -27    4   27 o   20.183   3.4109   4.5699   0.9471   3.9967   2.2241   4.9951   1.6497   18.848   5.5383   21.518   3.9831 -2.669193 6.821818 
1 1 1  -27    4   28 o   15.620   3.5799   2.5873   0.9067   3.0106   1.4899   1.9292   2.3163   16.502   4.4232   14.738   5.6301 1.764350 7.159756 
1 1 1  -27    4   29 o   31.204   2.1091   10.270   0.8977   11.686   1.6497   8.5801   1.9692   33.784   2.4415   28.623   3.4398 5.161819 4.218204 
1 1 1  -27    4   30 o   41.942   2.0730   18.255   1.2288   19.209   2.5221   17.348   2.3962   43.010   2.9320   40.873   2.9312 2.136822 4.145905 
1 1 1  -27    4   31 o   26.986   2.6340   7.7319   0.9962   9.4065   2.1350   6.2669   1.8678   29.777   3.5851   24.194   3.8599 5.582378 5.267998 
1 1 1  -27    4   32 o   51.784   1.9088   27.983   1.3908   25.129   2.8017   30.797   2.7617   49.032   2.8569   54.535   2.5321 -5.502327 3.817532 
1 1 1  -27    4   33 o   52.190   1.8468   29.097   1.3037   22.754   2.8293   34.517   2.4177   46.397   3.0490   57.983   2.0848 -11.58635 3.693627 
1 1 1  -27    4   34 o   20.473   3.0914   5.0419   0.9127   2.6173   1.8647   7.3667   1.7879   14.888   5.1437   26.058   3.4306 -11.17071 6.182724 
1 1 1  -27    4   35 o   9.3867   2.7682  -0.8897   0.7852   1.4408   1.3240  -4.2854   1.9292   11.788   4.3078   6.9854   3.4779 4.802598 5.536492 
1 1 1  -27    4   36 o   41.420   2.5683   19.116   1.4823   16.788   3.0843   21.271   2.8539   38.547   4.0007   44.293   3.2216 -5.745510 5.136555 
1 1 1  -27    5    1 o  128.743   2.0366   0.0000   0.0000  ?   ?   166.134   5.2439  ?   ?   128.743   2.0366      ?      ? 
1 1 1  -27    5    2 o   65.288   1.4213   42.639   1.3086   44.612   2.7679   40.870   2.4822   66.712   2.0745   63.863   1.9434 2.849644 2.842556 
1 1 1  -27    5    3 o   35.453   2.1168   12.809   1.0383   15.901   2.0828   9.7352   2.0705   39.800   2.6166   31.106   3.3281 8.694225 4.233557 
1 1 1  -27    5    4 o   38.298   1.7871   14.832   0.9414   15.606   1.6896   13.858   2.1258   39.454   2.1412   37.142   2.8618 2.312256 3.574163 
1 1 1  -27    5    5 o   17.875   3.4243   3.3491   0.8804   2.8877   2.0736   3.6895   1.5299   17.001   5.4197   18.749   4.1868 -1.747728 6.848547 
1 1 1  -27    5    6 o   80.836   1.5278   65.480   1.7453   61.956   3.4038   69.188   3.5819   78.605   2.1651   83.066   2.1561 -4.461723 3.055552 
1 1 1  -27    5    7 o   98.303   2.3860   0.0000   0.0000  ?   ?    96.971   4.6909  ?   ?    98.303   2.3860      ?      ? 
1 1 1  -27    5    8 o  225.599   2.3754  512.765   7.5723  508.772   15.464  516.596   14.838  224.698   3.4412  226.500   3.2754 -1.802429 4.750802 
1 1 1  -27    5    9 o   12.418   3.3665   0.9107   0.8565   1.6558   1.4684  -0.1321   2.0552   13.338   4.5684   11.499   4.9461 1.839731 6.733083 
1 1 1  -27    5   10 o   97.838   1.5314   95.982   2.1166   93.868   4.0980   98.239   4.3776   96.731   2.1183   98.944   2.2122 -2.212509 3.062793 
1 1 1  -27    5   11 o   79.720   1.7208   59.134   1.5858   77.639   5.3791   51.398   2.2487   87.813   3.0628   71.628   1.5697 16.18490 3.441629 
1 1 1  -27    5   12 o   80.781   2.0509   64.778   2.1204   69.255   5.8184   62.211   3.3362   82.825   3.5124   78.737   2.1186 4.087837 4.101889 
1 1 1  -27    5   13 o   72.190   1.4435   52.451   1.4669   46.525   2.9276   58.402   2.9399   68.078   2.1502   76.302   1.9265 -8.224709 2.886992 
1 1 1  -27    5   14 o   12.338   3.0038   1.3455   0.6533   0.7404   1.2810   1.9753   1.3332   10.722   4.1649   13.955   4.3296 -3.232798 6.007668 
1 1 1  -27    5   15 o   18.605   2.8541   3.6080   0.7256   4.3960   1.6097   2.9614   1.3210   20.460   4.0784   16.750   3.9937 3.709387 5.708189 
1 1 1  -27    5   16 o   95.571   1.4555   91.622   1.9602   80.151   3.7601  104.113   4.0950   89.321   2.1048  101.821   2.0109 -12.50008 2.911004 
1 1 1  -27    5   17 o   35.806   1.5043   12.858   0.7591   13.483   1.6159   12.303   1.4316   36.618   2.2064   34.993   2.0455 1.625076 3.008649 
1 1 1  -27    5   18 o   60.765   1.5829   36.598   1.3399   43.094   3.0904   31.626   2.3654   65.437   2.3614   56.094   2.1085 9.342556 3.165720 
1 1 1  -27    5   19 o   46.332   1.6974   21.860   1.0924   19.006   2.3163   24.407   2.0675   43.399   2.6686   49.265   2.0983 -5.865723 3.394724 
1 1 1  -27    5   20 o   56.771   1.6620   32.427   1.3322   30.628   2.5528   34.391   2.7863   55.133   2.3151   58.409   2.3852 -3.275459 3.323990 
1 1 1  -27    5   21 o   42.706   1.7576   18.774   1.0317   23.120   2.0183   14.229   2.1105   47.919   2.1059   37.493   2.8144 10.42591 3.515121 
1 1 1  -27    5   22 o   53.778   1.5268   29.177   1.1595   27.037   2.2917   31.368   2.3470   51.770   2.2134   55.786   2.1036 -4.016525 3.053531 
1 1 1  -27    5   23 o   64.393   1.6375   41.922   1.4905   42.624   2.9491   41.205   3.0136   64.952   2.2702   63.835   2.3605 1.117016 3.275036 
1 1 1  -27    5   24 o   37.348   2.2633   14.294   1.1905   13.953   2.4883   14.607   2.2825   36.872   3.3742   37.824   3.0172 -0.9518814 4.526512 
1 1 1  -27    5   25 o   61.458   1.8386   38.112   1.5851   44.940   3.5051   32.474   2.8938   66.422   2.6385   56.493   2.5612 9.929440 3.677184 
1 1 1  -27    5   26 o   26.029   2.7987   7.2248   0.9755   4.9705   1.8493   9.7413   2.0644   21.336   4.4768   30.721   3.3599 -9.385136 5.597335 
1 1 1  -27    5   27 f   73.104   1.6613   54.484   1.7079   52.583   3.5881   56.211   3.2594   71.802   2.4986   74.406   2.1903 -2.604317 3.322685 
1 1 1  -27    5   28 o   38.519   2.3451   15.383   1.2751   14.445   2.4361   16.414   2.6757   37.311   3.2645   39.727   3.3676 -2.415905 4.690192 
1 1 1  -27    5   29 o   20.411   3.0518   5.0317   0.8595   7.0134   1.4500   2.1473   2.1105   26.077   2.7802   14.744   5.4337 11.33252 6.103698 
1 1 1  -27    5   30 o   17.152   3.6163   3.2619   0.9005   4.2240   2.2979   2.6419   1.4807   18.944   5.6457   15.360   4.5206 3.584264 7.232573 
1 1 1  -27    5   31 o   23.698   3.6001   6.3491   1.1401   5.4129   1.9476   7.6708   2.7494   21.864   4.5991   25.532   5.5399 -3.667805 7.200139 
1 1 1  -27    5   32 o   12.732   3.6311   1.2606   0.9879   1.4592   2.2825   1.1090   1.7418   13.467   5.4500   11.997   4.7997 1.470194 7.262155 
1 1 1  -27    5   33 o   16.137   3.2596   2.9139   0.8657   1.1028   1.6650   4.8753   1.8033   11.770   4.6988   20.504   4.5190 -8.733754 6.519201 
1 1 1  -27    5   34 f   9.9964   3.0488  -0.2401   0.7652  -1.4868   1.2503   1.7265   1.9722   6.7827   3.2481   13.210   5.1604 -6.427474 6.097508 
1 1 1  -27    5   35 o   22.689   3.9639   6.7165   1.3439   9.4894   2.7064   3.9813   2.6696   27.996   5.0151   17.382   6.1398 10.61382 7.927717 
1 1 1  -27    5   36 o   27.351   3.5480   9.2215   1.3155   6.8536   2.6511   11.554   2.6112   22.829   5.7944   31.872   4.0963 -9.043402 7.096093 
1 1 1  -27    6    1 o   85.074   1.4632   72.543   1.7524   72.791   3.7140   72.321   3.3178   85.200   2.1796   84.948   1.9528 0.2524185 2.926468 
1 1 1  -27    6    2 o   78.548   1.4602   61.367   1.6078   55.526   2.9215   68.515   3.5758   74.434   1.9625   82.663   2.1629 -8.229019 2.920496 
1 1 1  -27    6    3 o  126.658   1.6888  160.890   3.0240  165.178   6.1686  156.767   5.9320  128.310   2.4038  125.006   2.3727 3.304283 3.377542 
1 1 1  -27    6    4 o  110.705   1.6914  122.986   2.6471  120.782   5.3361  125.156   5.2531  109.714   2.4318  111.696   2.3515 -1.981468 3.382796 
1 1 1  -27    6    5 o   69.326   1.4967   48.174   1.4559   48.366   3.1427   48.009   2.7126   69.441   2.2628   69.211   1.9596 0.2303696 2.993422 
1 1 1  -27    6    6 o   13.153   3.3108   1.4586   0.7516   1.0476   1.2749   2.0490   1.8309   11.457   4.2231   14.849   5.1001 -3.392549 6.621585 
1 1 1  -27    6    7 o   11.895   3.2461   0.9412   0.7481   0.8110   1.8555   1.0291   1.2534   12.434   4.9614   11.356   4.1872 1.078287 6.492141 
1 1 1  -27    6    8 o   86.320   1.5969   74.709   1.9414   73.682   3.6741   75.860   4.1165   85.706   2.1434   86.934   2.3676 -1.228065 3.193714 
1 1 1  -27    6    9 o   58.340   1.6290   34.173   1.3411   37.577   2.7402   30.910   2.6266   61.192   2.2390   55.488   2.3668 5.704067 3.258034 
1 1 1  -27    6   10 o   39.437   1.8697   15.659   1.0289   15.941   1.8924   15.323   2.2548   39.845   2.3746   39.028   2.8888 0.8170853 3.739491 
1 1 1  -27    6   11 o   60.798   1.8302   35.978   1.3164   40.673   4.1441   33.792   1.9292   63.525   3.2618   58.071   1.6611 5.453785 3.660392 
1 1 1  -27    6   12 o   72.922   1.7129   52.977   1.4885   54.777   4.5128   52.092   2.2211   73.737   3.0600   72.107   1.5401 1.630653 3.425742 
1 1 1  -27    6   13 o   78.997   1.4817   62.825   1.6481   56.304   3.3055   69.310   3.2870   74.879   2.2072   83.114   1.9774 -8.234169 2.963436 
1 1 1  -27    6   14 o   21.006   2.4757   4.6195   0.6861   2.3101   1.2503   7.4281   1.5206   14.853   4.0839   27.158   2.7996 -12.30470 4.951371 
1 1 1  -27    6   15 o   60.392   1.3709   36.492   1.1534   35.488   2.0797   37.743   2.5897   59.483   1.7482   61.302   2.1123 -1.818783 2.741849 
1 1 1  -27    6   16 o   74.408   1.5396   55.949   1.6021   51.705   3.4007   59.729   3.0290   71.691   2.3718   77.126   1.9637 -5.434830 3.079181 
1 1 1  -27    6   17 o   58.643   1.4275   34.247   1.1731   38.772   2.6173   30.573   2.1258   62.110   2.1070   55.176   1.9264 6.934124 2.854922 
1 1 1  -27    6   18 o   65.436   1.5597   42.937   1.4389   38.253   2.7310   48.154   3.0413   61.673   2.2141   69.199   2.1975 -7.525673 3.119487 
1 1 1  -27    6   19 o   24.343   2.2236   5.9947   0.7638   6.6294   1.5882   5.4067   1.4715   25.586   3.1036   23.099   3.1852 2.487270 4.447221 
1 1 1  -27    6   20 o   45.748   1.7751   21.230   1.1396   23.931   2.2579   18.478   2.3009   48.732   2.3167   42.764   2.6902 5.967285 3.550264 
1 1 1  -27    6   21 o   23.449   2.9072   5.7478   0.9344   7.0717   1.9538   4.5343   1.7910   26.308   3.7133   20.590   4.4743 5.718143 5.814487 
1 1 1  -27    6   22 o   25.191   2.5140   6.7349   0.8394   4.9674   1.7326   8.3958   1.6282   21.616   4.1560   28.765   2.8301 -7.149323 5.028051 
1 1 1  -27    6   23 o   13.009   2.6167   0.8608   0.6793   3.9936   1.5483  -1.5882   1.2104   19.298   4.1313   6.7199   3.2127 12.57796 5.233487 
1 1 1  -27    6   24 o   22.642   2.6758   5.3585   0.8321   5.5603   1.8033   5.1855   1.5452   22.821   4.0999   22.463   3.4394 0.3575974 5.351538 
1 1 1  -27    6   25 f   28.735   2.6060   8.4204   1.0391   6.2915   1.8401   11.182   2.3869   24.617   3.7374   32.853   3.6328 -8.235157 5.212080 
1 1 1  -27    6   26 o   23.767   3.4359   6.3227   1.1256   4.2793   2.3654   8.1777   2.1473   19.523   5.7035   28.010   3.8331 -8.486645 6.871871 
1 1 1  -27    6   27 o   21.839   3.3479   5.2830   0.9937   5.3422   1.8002   5.2101   2.2180   22.173   4.2117   21.505   5.2054 0.6681118 6.695844 
1 1 1  -27    6   28 f   33.618   1.9728   11.637   0.9353   10.826   1.8893   12.432   1.8524   32.414   2.9143   34.822   2.6598 -2.407925 3.945620 
1 1 1  -27    6   29 o   20.377   3.9091   4.8512   1.1648   4.2056   2.4023   5.4589   2.2610   18.985   5.7959   21.769   5.2470 -2.784136 7.818169 
1 1 1  -27    6   30 o   52.164   1.7368   27.983   1.2801   27.190   2.5928   28.757   2.5283   51.395   2.5224   52.933   2.3881 -1.538246 3.473560 
1 1 1  -27    6   31 o   18.239   3.9310   3.8286   1.2095   5.5019   2.2241   1.8340   2.6511   21.733   5.1825   14.744   5.9120 6.988669 7.861911 
1 1 1  -27    6   32 o   16.707   3.3998   3.2425   0.8542   2.5713   1.6435   3.9690   1.7787   15.002   4.8293   18.411   4.7867 -3.409593 6.799626 
1 1 1  -27    6   33 o   24.032   3.0926   6.6893   1.0030   4.4513   1.9937   8.9549   2.0183   19.227   5.1000   28.838   3.4994 -9.611631 6.185117 
1 1 1  -27    6   34 o   20.479   3.9787   5.2452   1.2516   2.9768   2.3194   7.9042   2.7187   15.762   5.7072   25.196   5.5451 -9.434051 7.957379 
1 1 1  -27    6   35 o   26.148   3.8561   8.5775   1.3798   9.1054   2.7986   8.0640   2.7218   27.062   5.3613   25.233   5.5438 1.828844 7.712168 
1 1 1  -27    6   36 o   15.066   3.6086   2.7909   0.9162   2.7924   1.8186   2.7894   1.8463   15.071   5.0841   15.061   5.1226 0.9744644E-02 7.217267 
1 1 1  -27    7    1 o   35.041   1.8151   12.239   0.8900   13.406   1.9907   11.296   1.6097   36.532   2.7245   33.550   2.3990 2.981564 3.630185 
1 1 1  -27    7    2 o   58.944   1.4191   34.759   1.1742   41.656   2.4914   28.610   2.2211   64.470   1.9322   53.419   2.0789 11.05087 2.838195 
1 1 1  -27    7    3 o   91.200   1.3993   82.799   1.7827   89.678   4.0090   77.291   3.2102   94.572   2.1195   87.828   1.8276 6.743576 2.798649 
1 1 1  -27    7    4 o   44.382   1.6248   19.719   1.0091   20.257   2.2211   19.271   1.8493   44.925   2.4720   43.840   2.1092 1.085274 3.249517 
1 1 1  -27    7    5 o  107.460   1.5742  115.823   2.3922  117.052   4.8230  114.613   4.7462  108.025   2.2324  106.896   2.2200 1.129654 3.148334 
1 1 1  -27    7    6 o   14.277   3.2728   1.7817   0.8349   0.3133   1.7418   3.1334   1.6036   11.277   4.6864   17.278   4.5697 -6.000575 6.545537 
1 1 1  -27    7    7 o   80.720   1.4950   65.376   1.7056   63.600   3.4376   67.126   3.3853   79.626   2.1586   81.814   2.0689 -2.188156 2.989959 
1 1 1  -27    7    8 o  117.586   1.6766  138.473   2.7814  147.726   5.8767  130.158   5.2808  121.296   2.4225  113.875   2.3187 7.421669 3.353296 
1 1 1  -27    7    9 o   75.181   1.4549   56.962   1.5280   53.471   3.2809   60.005   2.8600   72.993   2.2474   77.369   1.8483 -4.376175 2.909818 
1 1 1  -27    7   10 o   76.036   1.4078   58.111   1.5083   64.251   3.0321   52.034   3.0013   80.052   1.8938   72.021   2.0837 8.031647 2.815697 
1 1 1  -27    7   11 f   50.584   1.9665   22.097   1.0155   34.760   4.2301   18.097   1.3363   58.667   3.6052   42.501   1.5721 16.16671 3.933054 
1 1 1  -27    7   12 o   43.805   2.5660   19.746   1.4472   17.950   3.7202   20.890   2.3685   42.031   4.4256   45.579   2.5982 -3.548409 5.131913 
1 1 1  -27    7   13 o   31.051   1.7458   9.6341   0.7549   12.482   1.6589   7.2561   1.3855   35.244   2.3534   26.859   2.5792 8.384876 3.491525 
1 1 1  -27    7   14 o   60.893   1.4868   36.882   1.2693   42.707   2.8262   32.133   2.3040   65.209   2.1671   56.577   2.0361 8.631283 2.973566 
1 1 1  -27    7   15 o   72.741   1.3401   53.100   1.3785   51.877   2.7341   54.344   2.7802   71.896   1.9014   73.587   1.8890 -1.691238 2.680267 
1 1 1  -27    7   16 o   45.510   1.4277   20.787   0.9167   18.641   1.7725   23.086   1.8985   43.075   2.0575   47.945   1.9799 -4.869804 2.855371 
1 1 1  -27    7   17 o   74.908   1.3467   56.244   1.4089   57.434   3.1212   55.265   2.5682   75.602   2.0642   74.214   1.7303 1.387711 2.693470 
1 1 1  -27    7   18 o   21.533   2.7830   4.8485   0.8127   7.4742   1.7879   2.6604   1.4899   27.165   3.2908   15.900   4.4890 11.26451 5.566016 
1 1 1  -27    7   19 o   85.529   1.5102   73.603   1.8232   73.587   3.7816   73.617   3.5205   85.502   2.2114   85.557   2.0574 -0.5547333E-01 3.020489 
1 1 1  -27    7   20 o   47.903   1.9091   23.178   1.2926   24.315   2.6481   22.094   2.5252   49.050   2.6993   46.756   2.7004 2.294079 3.818186 
1 1 1  -27    7   21 o   62.419   1.5682   39.436   1.3542   37.878   3.0351   40.692   2.4453   61.240   2.4781   63.599   1.9224 -2.359352 3.136338 
1 1 1  -27    7   22 o   30.531   2.2663   9.3713   0.9572   10.608   2.2518   8.4572   1.6650   32.204   3.4961   28.858   2.8848 3.346138 4.532642 
1 1 1  -27    7   23 o   11.698   3.2554   0.8940   0.7845   1.0291   1.6927   0.7772   1.4623   12.224   4.7795   11.173   4.4212 1.050946 6.510814 
1 1 1  -27    7   24 f   54.406   1.5850   29.916   1.2181   32.007   2.5252   27.967   2.3531   56.239   2.2450   52.572   2.2380 3.666729 3.170002 
1 1 1  -27    7   25 o  104.580   1.6422  110.707   2.4216  103.990   4.5742  118.263   5.1456  101.260   2.2586  107.900   2.3844 -6.639275 3.284350 
1 1 1  -27    7   26 o   29.047   2.1860   8.8148   0.8732   7.3421   1.8708   10.104   1.6374   26.619   3.5141   31.476   2.6010 -4.857113 4.371989 
1 1 1  -27    7   27 o   69.017   1.6450   48.541   1.6022   46.455   3.2686   50.547   3.1427   67.511   2.4208   70.523   2.2281 -3.012459 3.290084 
1 1 1  -27    7   28 f   47.221   1.6826   22.678   1.1179   19.390   2.1074   26.392   2.3808   43.573   2.4182   50.868   2.3402 -7.294903 3.365136 
1 1 1  -27    7   29 o   20.770   3.5516   4.9272   1.0317   4.5588   1.9753   5.3299   2.1596   19.974   4.9609   21.567   5.0838 -1.593472 7.103241 
1 1 1  -27    7   30 o   24.101   3.6186   6.6997   1.1962   7.4987   2.4668   5.9474   2.3224   25.605   4.9952   22.597   5.2369 3.008078 7.237186 
1 1 1  -27    7   31 o   38.550   2.5846   15.894   1.3936   14.586   2.9307   17.080   2.6573   36.813   3.9805   40.287   3.2979 -3.473827 5.169189 
1 1 1  -27    7   32 o   51.873   1.5710   27.677   1.1489   27.712   2.4054   27.645   2.1995   51.839   2.3201   51.906   2.1188 -0.6747437E-01 3.141947 
1 1 1  -27    7   33 o   11.974   3.5560   0.6036   1.0291   1.9661   2.2917  -0.5069   1.8678   14.125   5.5521   9.8241   4.4445 4.300543 7.111935 
1 1 1  -27    7   34 o   44.159   2.1633   20.741   1.3496   22.140   2.7863   19.427   2.6173   45.605   3.0548   42.712   3.0639 2.892735 4.326617 
1 1 1  -27    7   35 o   15.681   2.9799   2.4261   0.8348  -0.2888   1.4807   5.9351   1.9139   8.9121   3.9981   22.450   4.4199 -13.53805 5.959884 
1 1 1  -27    7   36 o   12.006   3.1447   0.3667   0.9090  -2.5743   1.7848   3.4191   1.8524   7.5495   3.6771   16.462   5.1026 -8.912643 6.289476 
1 1 1  -27    8    1 o   13.739   3.0150   1.4543   0.7179  -0.0922   1.2257   3.6403   1.7326   8.8904   3.8218   18.588   4.6642 -9.697422 6.029991 
1 1 1  -27    8    2 o   52.265   1.6150   27.620   1.1644   25.673   2.6020   29.196   2.1074   50.562   2.5730   53.968   1.9524 -3.406158 3.229946 
1 1 1  -27    8    3 o   31.984   2.1622   10.275   0.9679   12.666   2.0613   8.1592   1.8248   35.495   2.9037   28.472   3.2045 7.022549 4.324340 
1 1 1  -27    8    4 o   72.508   1.3572   52.690   1.3914   54.408   2.8170   51.014   2.7494   73.676   1.9118   71.340   1.9270 2.336685 2.714438 
1 1 1  -27    8    5 o   12.835   3.3235   1.1017   0.8492  -0.2611   1.9692   2.1350   1.4930   11.082   4.8050   14.587   4.5929 -3.505498 6.646984 
1 1 1  -27    8    6 o   91.876   1.4924   84.454   1.9343   79.147   3.6710   90.366   4.0888   88.838   2.0661   94.914   2.1540 -6.075974 2.984722 
1 1 1  -27    8    7 o   77.942   1.3993   60.712   1.5361   69.403   3.2625   52.980   2.9030   83.198   1.9607   72.687   1.9969 10.51073 2.798569 
1 1 1  -27    8    8 o   22.200   2.7788   5.0512   0.8533   4.5466   1.6374   5.6003   1.7818   20.855   4.0708   23.546   3.7836 -2.690851 5.557624 
1 1 1  -27    8    9 o  147.891   1.7890  219.619   3.7382  223.933   7.7107  215.559   7.2561  149.286   2.5825  146.496   2.4765 2.789749 3.578096 
1 1 1  -27    8   10 o   10.965   3.3513  -0.2116   0.9538  -0.4547   1.9231   0.0276   1.8924   10.678   4.6888   11.251   4.7896 -0.5729733 6.702629 
1 1 1  -27    8   11 o   9.2015   2.7170  -0.4444   0.6511  -3.1027   1.9907   0.8479   0.9677   8.2711   3.9940   10.132   3.6847 -1.860924 5.434067 
1 1 1  -27    8   12 f   19.411   3.0739   4.6073   0.8181  -0.8202   2.9399   6.7000   1.1336   12.989   5.7428   25.832   2.1941 -12.84242 6.147727 
1 1 1  -27    8   13 o   14.818   3.1599   2.2189   0.7339   1.5421   1.4377   2.9245   1.4991   12.975   4.5132   16.660   4.4239 -3.684969 6.319803 
1 1 1  -27    8   14 o   38.756   1.5328   15.069   0.8292   15.286   1.8371   14.890   1.5114   38.995   2.3555   38.517   1.9620 0.4778061 3.065604 
1 1 1  -27    8   15 o   60.851   1.5207   36.652   1.2912   44.765   2.9522   30.345   2.2948   66.739   2.2118   54.963   2.0876 11.77551 3.041351 
1 1 1  -27    8   16 o   38.769   1.6024   14.991   0.8607   16.196   1.9937   14.076   1.5145   40.105   2.4856   37.432   2.0230 2.672955 3.204821 
1 1 1  -27    8   17 o   26.344   2.2575   7.0211   0.8410   7.1147   1.6804   6.9274   1.6835   26.522   3.1679   26.165   3.2169 0.3562298 4.514927 
1 1 1  -27    8   18 o   43.283   1.6088   18.765   0.9806   21.145   2.1074   16.693   1.8340   45.835   2.2989   40.731   2.2513 5.103928 3.217685 
1 1 1  -27    8   19 o   31.220   2.1410   9.9396   0.9352   11.059   1.8125   8.7460   1.9323   33.085   2.7392   29.355   3.2912 3.729513 4.281969 
1 1 1  -27    8   20 f   75.287   1.4162   57.110   1.4869   56.049   3.2686   57.996   2.7279   74.600   2.1908   75.973   1.7953 -1.373573 2.832423 
1 1 1  -27    8   21 o   37.434   1.8567   14.222   0.9772   15.090   1.8862   13.289   2.0275   38.652   2.4400   36.216   2.7992 2.435673 3.713377 
1 1 1  -27    8   22 o   28.005   2.3835   7.9146   0.9329   6.8260   1.6681   9.2959   2.1166   25.872   3.2238   30.137   3.5116 -4.265553 4.766951 
1 1 1  -27    8   23 o   17.467   3.3182   3.3018   0.8706   4.4360   1.7080   2.1228   1.7756   20.284   4.3368   14.650   5.0233 5.634460 6.636382 
1 1 1  -27    8   24 o   13.254   3.5068   1.3024   0.9292   2.3900   1.8801   0.2396   1.8371   15.315   5.1693   11.193   4.7402 4.121771 7.013619 
1 1 1  -27    8   25 o   46.106   1.9060   21.674   1.2273   21.876   2.7064   21.507   2.2456   46.219   2.9278   45.993   2.4413 0.2263184 3.812071 
1 1 1  -27    8   26 o   60.631   1.7031   37.553   1.4363   35.841   3.1519   38.987   2.6388   59.242   2.6602   62.020   2.1274 -2.777771 3.406218 
1 1 1  -27    8   27 f   57.797   1.5753   33.932   1.2845   34.628   2.6911   33.297   2.4576   58.329   2.3068   57.265   2.1458 1.063900 3.150521 
1 1 1  -27    8   28 o   36.697   2.4405   14.108   1.2599   15.308   2.4760   12.866   2.5651   38.389   3.2249   35.005   3.6640 3.384518 4.881052 
1 1 1  -27    8   29 o   26.096   2.2599   7.1114   0.8324   6.5372   1.6466   7.6984   1.6835   24.996   3.2937   27.196   3.0951 -2.199810 4.519728 
1 1 1  -27    8   30 o   40.347   2.4758   17.611   1.3468   14.497   3.0075   20.137   2.4392   36.622   4.1061   44.072   2.7673 -7.449600 4.951515 
1 1 1  -27    8   31 o   34.345   2.1651   12.349   1.0456   14.297   2.1627   10.525   2.0244   37.039   2.9195   31.651   3.1981 5.387753 4.330239 
1 1 1  -27    8   32 o   42.633   2.4284   19.470   1.4488   23.452   3.0075   15.769   2.7955   47.032   3.1973   38.234   3.6558 8.798367 4.856714 
1 1 1  -27    8   33 o   12.185   3.2244   0.5112   0.9406   3.0013   1.7664  -2.3255   2.0122   15.880   4.9949   8.4898   4.0788 7.390358 6.448727 
1 1 1  -27    8   34 o   38.093   2.0441   15.292   1.0960   16.186   2.3562   14.515   2.0490   39.038   3.0178   37.148   2.7579 1.890728 4.088222 
1 1 1  -27    8   35 o   31.413   3.0103   11.715   1.2001   7.6339   2.4975   15.489   2.3101   24.833   5.1966   37.994   3.0401 -13.16144 6.020570 
1 1 1  -27    8   36 o   15.190   4.1837   2.8250   1.2972   3.0536   2.5098   2.5805   2.6849   15.527   5.8812   14.853   5.9520 0.6741896 8.367498 
1 1 1  -27    9    1 o   69.205   1.3573   48.116   1.3215   46.126   2.7648   49.938   2.5313   67.821   2.0383   70.590   1.7930 -2.769547 2.714684 
1 1 1  -27    9    2 o  113.080   1.6142  127.292   2.5584  114.969   4.6449  142.402   5.6955  107.055   2.1694  119.104   2.3910 -12.04938 3.228453 
1 1 1  -27    9    3 o   43.271   1.6120   18.916   0.9767   21.000   1.8954   16.699   2.0152   45.760   2.0710   40.782   2.4707 4.978638 3.223935 
1 1 1  -27    9    4 o   62.856   1.3969   39.591   1.2411   40.885   2.5467   38.360   2.4207   63.856   1.9941   61.856   1.9568 2.000343 2.793786 
1 1 1  -27    9    5 o   13.615   3.3784   1.1088   0.9459   2.9153   1.6927  -1.1796   2.1443   16.743   4.8034   10.486   4.7522 6.256530 6.756888 
1 1 1  -27    9    6 o   61.529   1.5456   37.987   1.3447   38.385   2.6788   37.586   2.7003   61.854   2.1654   61.204   2.2060 0.6506920 3.091158 
1 1 1  -27    9    7 o   57.099   1.5406   32.915   1.2310   27.067   2.4361   38.888   2.4883   51.925   2.3458   62.273   1.9979 -10.34739 3.081288 
1 1 1  -27    9    8 o   40.580   1.7998   16.658   1.0222   19.338   2.0398   13.965   2.0490   43.890   2.3238   37.269   2.7490 6.621063 3.599536 
1 1 1  -27    9    9 o   38.369   1.7552   14.788   0.9522   15.213   1.9231   14.371   1.8862   38.916   2.4708   37.822   2.4935 1.093517 3.510326 
1 1 1  -27    9   10 o  107.639   2.0087  108.621   2.5016  139.997   8.4296   95.379   3.5574  117.740   3.5797   97.537   1.8236 20.20282 4.017456 
1 1 1  -27    9   11 o   69.965   1.4838   49.615   1.3380   47.149   3.4929   51.146   2.1688   68.482   2.5502   71.448   1.5178 -2.966438 2.967679 
1 1 1  -27    9   12 o   22.349   3.6789   4.8793   0.9580   6.1256   3.2532   4.3592   1.3578   23.915   6.5929   20.782   3.2668 3.133314 7.357876 
1 1 1  -27    9   13 o   48.893   1.5468   23.716   1.0578   28.646   2.3839   19.784   1.9016   53.400   2.2321   44.385   2.1421 9.014854 3.093674 
1 1 1  -27    9   14 o   26.024   2.2813   6.8025   0.8352   5.9843   1.5514   7.7568   1.8094   24.342   3.1866   27.706   3.2653 -3.364685 4.562566 
1 1 1  -27    9   15 o   29.850   2.0679   9.0036   0.8699   7.9872   1.7111   10.055   1.7695   28.123   3.0422   31.577   2.8019 -3.453997 4.135861 
1 1 1  -27    9   16 o   14.017   3.5465   1.6535   0.9194   0.8141   1.9630   2.3931   1.7295   12.625   5.0768   15.409   4.9535 -2.783544 7.093050 
1 1 1  -27    9   17 o   43.232   1.5467   18.516   0.9252   21.166   2.1811   16.564   1.6067   45.857   2.3782   40.608   1.9783 5.249645 3.093413 
1 1 1  -27    9   18 o   30.680   2.0732   9.4137   0.8871   10.632   2.0244   8.4634   1.5790   32.405   3.1236   28.954   2.7267 3.450893 4.146336 
1 1 1  -27    9   19 f   57.816   1.3122   33.388   1.0641   36.357   2.3501   30.932   1.9446   60.135   1.9540   55.496   1.7520 4.638596 2.624420 
1 1 1  -27    9   20 o   39.411   1.7376   15.629   0.9608   15.050   1.7725   16.315   2.0982   38.639   2.2937   40.184   2.6107 -1.544674 3.475200 
1 1 1  -27    9   21 o   67.672   1.5566   46.193   1.4887   45.794   3.0321   46.578   2.9245   67.372   2.2502   67.972   2.1513 -0.5996017 3.113132 
1 1 1  -27    9   22 o   21.380   3.3028   4.9301   1.0496   2.0060   2.0367   8.0394   2.1658   14.813   5.3497   27.947   3.8748 -13.13432 6.605546 
1 1 1  -27    9   23 o   16.036   3.5068   2.6580   0.9300   1.3947   2.0828   3.6772   1.6804   13.681   5.3115   18.392   4.5803 -4.710730 7.013617 
1 1 1  -27    9   24 o   53.306   1.7109   28.657   1.2797   31.466   2.8232   26.327   2.3409   55.642   2.5369   50.970   2.2963 4.672344 3.421848 
1 1 1  -27    9   25 o   67.061   1.6847   45.694   1.5974   46.931   3.2072   44.467   3.1826   67.976   2.3591   66.147   2.4057 1.828690 3.369342 
1 1 1  -27    9   26 o   34.366   2.0101   12.147   0.9669   12.697   1.8186   11.523   2.0644   35.273   2.5779   33.459   3.0849 1.814148 4.020231 
1 1 1  -27    9   27 o   31.584   2.7456   10.663   1.1896   13.425   2.3685   7.8766   2.3900   35.983   3.2912   27.186   4.3957 8.796642 5.491240 
1 1 1  -27    9   28 o   29.253   2.2828   8.7649   0.9255   11.778   2.1135   6.4174   1.6466   33.691   3.1366   24.816   3.3177 8.875467 4.565670 
1 1 1  -27    9   29 o   37.137   2.4987   14.546   1.3110   15.228   2.6173   13.861   2.6266   38.061   3.4383   36.213   3.6265 1.847569 4.997370 
1 1 1  -27    9   30 o   34.854   2.0070   12.587   0.9866   13.987   2.0797   11.323   1.8770   36.695   2.8338   33.013   2.8428 3.682079 4.013958 
1 1 1  -27    9   31 o   37.614   2.4706   15.043   1.2875   15.123   2.3194   14.942   2.8938   37.990   3.0526   37.238   3.8856 0.7521210 4.941220 
1 1 1  -27    9   32 o   45.436   1.8857   21.643   1.1943   23.092   2.2395   19.986   2.5590   47.270   2.3688   43.601   2.9345 3.669193 3.771302 
1 1 1  -27    9   33 o   18.541   2.9878   2.7922   1.0211   9.5263   2.6327  -1.4746   1.6681   28.884   4.5574   8.1980   3.8649 20.68583 5.975562 
1 1 1  -27    9   34 o   24.134   3.7338   7.0266   1.2817   4.5588   2.3624   9.9533   2.8017   18.934   5.7410   29.334   4.7755 -10.39965 7.467582 
1 1 1  -27    9   35 o   8.5889   2.8585  -1.2356   0.8349  -1.8002   1.4223  -0.4332   2.0214   7.0577   3.4002   10.120   4.5960 -3.062236 5.717071 
1 1 1  -27    9   36 o   21.972   3.8745   6.1947   1.1867   4.8814   2.0951   7.9104   2.7371   19.442   5.2605   24.501   5.6899 -5.059114 7.749002 
1 1 1  -27   10    1 o   84.755   1.5203   71.831   1.7999   74.665   4.0059   69.519   3.2686   86.245   2.3224   83.266   1.9628 2.979912 3.040701 
1 1 1  -27   10    2 o  100.926   1.5452  102.029   2.2020   94.685   4.2301  110.002   4.5926   97.146   2.1772  104.706   2.1931 -7.560562 3.090309 
1 1 1  -27   10    3 o   52.505   1.5783   27.474   1.1646   31.875   2.5405   23.750   2.1504   56.358   2.2539   48.651   2.2100 7.707455 3.156647 
1 1 1  -27   10    4 o  102.205   1.6291  104.846   2.3546  105.059   4.7432  104.635   4.6756  102.306   2.3181  102.104   2.2896 0.2019348 3.258222 
1 1 1  -27   10    5 o   18.972   3.4407   3.7989   0.9240   3.6188   2.0214   3.9506   1.7019   18.583   5.2230   19.361   4.4803 -0.7787151 6.881341 
1 1 1  -27   10    6 f  116.455   1.6084  135.427   2.6329  125.267   4.8630  147.422   5.7416  111.734   2.1761  121.175   2.3691 -9.441124 3.216868 
1 1 1  -27   10    7 o   40.774   1.8323   16.728   1.0545   17.891   2.1043   15.560   2.1135   42.204   2.4930   39.344   2.6860 2.860119 3.664678 
1 1 1  -27   10    8 o  118.186   1.7007  140.250   2.8320  140.716   5.9658  139.828   5.3914  118.348   2.5205  118.023   2.2840 0.3249207 3.401393 
1 1 1  -27   10    9 o  139.327   1.8998  194.911   3.7337  188.624   7.1086  201.867   7.8643  136.989   2.5946  141.664   2.7757 -4.675201 3.799517 
1 1 1  -27   10   10 o   98.381   1.7642   90.934   2.0994  118.343   6.6601   78.317   3.0659  108.373   3.0728   88.390   1.7343 19.98310 3.528398 
1 1 1  -27   10   11 o   70.118   1.7547   46.948   1.4424   56.820   4.6909   42.566   2.0828   75.066   3.1246   65.171   1.5980 9.894600 3.509462 
1 1 1  -27   10   12 o   56.973   1.9465   32.566   1.3178   33.024   3.9844   32.339   1.9692   57.155   3.4856   56.791   1.7337 0.3646812 3.892928 
1 1 1  -27   10   13 o   33.415   1.9979   11.197   0.9376   13.357   2.0183   9.3235   1.7510   36.415   2.7713   30.415   2.8786 5.999763 3.995749 
1 1 1  -27   10   14 o   56.177   1.4993   31.587   1.1870   34.495   2.5375   29.030   2.2303   58.593   2.1653   53.762   2.0742 4.830872 2.998508 
1 1 1  -27   10   15 o   97.862   1.5764   94.899   2.1208  106.663   5.0811   86.471   3.6403  102.931   2.4682   92.792   1.9615 10.13896 3.152724 
1 1 1  -27   10   16 o   27.957   2.2774   8.0902   0.8705   10.156   1.7050   5.9351   1.7787   31.738   2.6860   24.176   3.6786 7.562094 4.554876 
1 1 1  -27   10   17 o   49.611   1.6621   24.876   1.1591   22.548   2.3716   27.101   2.2671   47.309   2.5065   51.912   2.1836 -4.602894 3.324240 
1 1 1  -27   10   18 o   46.608   1.7478   21.885   1.1073   21.996   2.6450   21.805   1.9046   46.650   2.8349   46.566   2.0451 0.8369827E-01 3.495617 
1 1 1  -27   10   19 o   10.014   3.1420  -0.7837   0.8975   0.2703   1.9599  -1.6742   1.6558   11.705   4.9235   8.3226   3.9048 3.382547 6.283956 
1 1 1  -27   10   20 o   9.0859   2.8213  -0.1798   0.6326  -0.1137   1.7265  -0.2181   0.9984   10.452   4.5151   7.7194   3.3841 2.733055 5.642578 
1 1 1  -27   10   21 o   14.869   3.6772   2.0259   0.9519   2.9676   2.1504   1.2780   1.7080   16.943   5.5284   12.794   4.8501 4.148540 7.354372 
1 1 1  -27   10   22 o   33.228   2.3054   11.294   1.0810   10.774   2.2026   11.796   2.1228   32.445   3.3944   34.011   3.1207 -1.565731 4.610890 
1 1 1  -27   10   23 o   18.039   3.5808   3.5491   0.9803   4.4759   1.8493   2.5037   2.0859   20.280   4.6554   15.799   5.4419 4.481018 7.161548 
1 1 1  -27   10   24 o   27.713   2.5743   7.8563   0.9938   6.9949   1.7603   8.9733   2.2825   26.055   3.3780   29.371   3.8856 -3.315796 5.148670 
1 1 1  -27   10   25 o   39.600   2.1069   16.193   1.1665   13.600   2.3501   18.748   2.3163   36.343   3.2332   42.858   2.7023 -6.514889 4.213774 
1 1 1  -27   10   26 o   37.329   2.1612   14.607   1.0967   12.451   2.4515   16.352   1.9845   34.607   3.5419   40.052   2.4774 -5.444832 4.322345 
1 1 1  -27   10   27 o   23.424   3.0420   5.8730   0.9606   5.5019   1.6804   6.3683   2.2426   22.927   3.6646   23.921   4.8565 -0.9935474 6.084007 
1 1 1  -27   10   28 o   11.499   3.3213  -0.2796   0.9497  -2.3808   1.6896   2.4177   2.1688   7.6514   3.6910   15.347   5.5227 -7.695971 6.642563 
1 1 1  -27   10   29 o   42.907   1.8495   19.105   1.1056   23.240   2.2487   15.105   2.1750   47.626   2.3608   38.188   2.8477 9.437469 3.699015 
1 1 1  -27   10   30 o   31.714   2.7514   10.803   1.2277   12.205   2.4945   9.4433   2.4177   33.856   3.6839   29.573   4.0876 4.283060 5.502747 
1 1 1  -27   10   31 o   15.096   3.9053   2.4030   1.0552   1.9415   1.8002   3.0566   2.5498   13.745   5.0230   16.447   5.9812 -2.702103 7.810571 
1 1 1  -27   10   32 o   18.447   2.9583   2.2982   0.9468   9.9010   2.8078  -1.5698   1.4285   29.515   4.7565   7.3792   3.5189 22.13623 5.916675 
1 1 1  -27   10   33 o   18.382   4.2205   4.3727   1.2603   3.9475   2.5190   4.7985   2.5221   17.554   5.9836   19.209   5.9539 -1.655643 8.441062 
1 1 1  -27   10   34 o   27.800   2.7484   8.3105   1.0497   6.5618   1.7725   10.850   2.5743   24.501   3.6173   31.099   4.1389 -6.598269 5.496833 
1 1 1  -27   10   35 o   16.868   4.1579   3.5901   1.2567   2.1443   2.3869   5.1978   2.6542   14.160   5.6344   19.575   6.1160 -5.415061 8.315751 
1 1 1  -27   10   36 o   9.0794   2.9422  -1.1792   0.9106  -2.9553   1.8493   0.5437   1.7940   7.4385   3.6490   10.720   4.6164 -3.281785 5.884440 
1 1 1  -27   11    1 o   68.054   1.3701   46.439   1.3187   46.108   2.6327   46.771   2.6419   67.811   1.9412   68.298   1.9341 -0.4868698 2.740275 
1 1 1  -27   11    2 o   14.544   3.3209   1.9342   0.8393   0.6697   1.7357   3.1181   1.6251   11.859   4.7717   17.230   4.6200 -5.370805 6.641809 
1 1 1  -27   11    3 o   45.109   1.7352   20.364   1.1017   21.734   2.3747   19.178   2.0552   46.512   2.5527   43.707   2.3511 2.804970 3.470446 
1 1 1  -27   11    4 f   87.276   1.5131   76.178   1.8592   87.819   3.9475   65.814   3.5144   93.563   2.1096   80.990   2.1696 12.57320 3.026141 
1 1 1  -27   11    5 o  114.648   1.7138  131.610   2.7688  149.305   5.8583  115.753   5.2500  121.938   2.4022  107.358   2.4451 14.57979 3.427685 
1 1 1  -27   11    6 o   92.750   1.5249   85.989   1.9880   81.334   3.6833   91.447   4.3192   90.049   2.0452   95.451   2.2625 -5.401955 3.049898 
1 1 1  -27   11    7 o   27.586   2.3072   7.6540   0.8964   6.6263   1.7080   8.7890   1.8862   25.637   3.3312   29.535   3.1932 -3.898460 4.614480 
1 1 1  -27   11    8 o   61.350   1.4942   37.656   1.2927   35.058   2.4422   40.578   2.7464   59.113   2.0657   63.588   2.1595 -4.474480 2.988436 
1 1 1  -27   11    9 o   44.632   1.5076   19.993   0.9515   20.260   1.9077   19.728   1.8985   44.930   2.1230   44.335   2.1411 0.5945778 3.015176 
1 1 1  -27   11   10 o   52.314   1.7613   24.833   1.1403   37.810   3.6188   18.862   1.6650   61.264   2.9534   43.363   1.9199 17.90131 3.522608 
1 1 1  -27   11   11 o   45.187   2.2599   19.959   1.1590   22.367   3.8461   18.920   1.6589   46.946   4.0963   43.428   1.9099 3.518795 4.519702 
1 1 1  -27   11   12 o   13.632   3.8024   1.1297   0.7728   2.0122   3.2195   0.8509   1.0168   17.002   6.6031   10.262   3.7727 6.739852 7.604853 
1 1 1  -27   11   13 o  118.867   1.5866  140.813   2.6227  153.234   6.0088  131.193   4.6541  123.428   2.4341  114.306   2.0358 9.121696 3.173257 
1 1 1  -27   11   14 o   17.606   3.2896   3.1952   0.8257   4.3592   1.9231   2.3194   1.4469   20.234   4.8151   14.979   4.4833 5.255410 6.579164 
1 1 1  -27   11   15 o   19.551   3.4251   4.1092   0.9357   3.4591   2.1780   4.5988   1.6404   18.192   5.5118   20.911   4.0677 -2.718180 6.850254 
1 1 1  -27   11   16 o   36.094   1.6194   13.123   0.8248   12.079   1.6435   14.174   1.6558   34.643   2.3721   37.544   2.2052 -2.900696 3.238724 
1 1 1  -27   11   17 o   50.227   1.4511   24.578   1.0019   33.675   2.4361   18.223   1.7019   57.871   2.1048   42.583   1.9983 15.28828 2.902288 
1 1 1  -27   11   18 o   29.160   2.3123   8.6314   0.9529   8.7675   1.8770   8.4910   1.9354   29.403   3.1918   28.916   3.3465 0.4872704 4.624555 
1 1 1  -27   11   19 o   24.650   2.2483   6.1194   0.7774   6.8782   1.7234   5.4958   1.4162   26.015   3.3122   23.284   3.0411 2.731518 4.496610 
1 1 1  -27   11   20 o   39.220   1.9188   15.639   1.0568   17.787   2.1166   13.498   2.1105   41.953   2.5226   36.487   2.8921 5.465889 3.837667 
1 1 1  -27   11   21 o   56.942   1.5160   32.652   1.2022   32.195   2.1750   33.218   2.6880   56.544   1.9233   57.339   2.3439 -0.7952805 3.031998 
1 1 1  -27   11   22 o   33.808   1.8627   11.603   0.8897   11.471   1.8186   11.729   1.7418   33.607   2.7057   34.010   2.5607 -0.4032288 3.725369 
1 1 1  -27   11   23 o   39.120   1.8040   15.562   0.9663   15.385   2.2518   15.695   1.6927   38.838   2.8989   39.402   2.1480 -0.5637741 3.607999 
1 1 1  -27   11   24 o   32.867   2.2064   10.844   0.9843   12.690   2.4607   9.6123   1.6404   35.031   3.5121   30.702   2.6715 4.328979 4.412725 
1 1 1  -27   11   25 o   79.683   1.6032   64.496   1.8026   62.810   3.7110   66.088   3.5051   78.621   2.3600   80.745   2.1705 -2.124313 3.206383 
1 1 1  -27   11   26 o   40.825   2.0382   17.058   1.1718   16.008   2.1934   18.263   2.5160   39.520   2.7751   42.131   2.9859 -2.610802 4.076343 
1 1 1  -27   11   27 o   10.911   3.3167   0.1203   0.9138   0.4577   2.0029  -0.1628   1.6804   11.782   4.9675   10.041   4.3962 1.740847 6.633448 
1 1 1  -27   11   28 o   15.091   3.3503   2.4999   0.8024   2.1658   1.7388   2.7863   1.4899   14.377   4.9669   15.805   4.4976 -1.428035 6.700684 
1 1 1  -27   11   29 o   14.149   3.9644   1.4176   1.2243   2.9092   2.5559   0.0461   2.3501   16.425   5.9869   11.873   5.1985 4.552678 7.928882 
1 1 1  -27   11   30 o   63.368   1.8519   41.373   1.6539   43.269   3.5144   39.687   3.1242   64.660   2.7176   62.075   2.5165 2.584759 3.703762 
1 1 1  -27   11   31 o   23.249   3.3667   6.2861   1.0510   5.4313   2.4453   6.9304   1.8432   21.087   5.6731   25.410   3.6269 -4.323429 6.733375 
1 1 1  -27   11   32 o   14.622   3.7996   2.3070   1.0075   2.0214   1.7449   2.6972   2.3839   13.730   4.9523   15.514   5.7640 -1.783162 7.599266 
1 1 1  -27   11   33 o   25.107   3.4169   7.5127   1.1393   7.9165   1.9876   6.9704   2.6696   26.839   3.7027   23.375   5.7438 3.464474 6.833816 
1 1 1  -27   11   34 o   12.957   3.7230   1.3764   1.0753   2.4084   2.3470   0.5038   1.9845   14.660   5.6493   11.253   4.8506 3.407364 7.446025 
1 1 1  -27   11   35 o   14.476   3.3746   2.4561   0.7820   3.1457   1.8555   1.9538   1.3517   15.908   5.1324   13.045   4.3831 2.862560 6.749264 
1 1 1  -27   12    1 o   45.468   1.6633   20.717   1.0573   21.218   2.3347   20.303   1.9323   45.954   2.5403   44.982   2.1478 0.9718781 3.326588 
1 1 1  -27   12    2 o  125.037   1.5844  156.891   2.8012  153.409   5.5296  160.466   5.6771  123.632   2.2363  126.442   2.2449 -2.809608 3.168715 
1 1 1  -27   12    3 o  104.084   1.6225  108.729   2.3871  114.109   4.8538  103.523   4.6971  106.620   2.2762  101.548   2.3127 5.072220 3.244967 
1 1 1  -27   12    4 o   49.882   1.6902   25.261   1.1702   31.301   2.3716   19.378   2.3101   55.855   2.1230   43.909   2.6306 11.94534 3.380395 
1 1 1  -27   12    5 o   90.490   1.4154   82.158   1.8102   78.741   3.6157   85.583   3.6250   88.600   2.0405   92.379   1.9620 -3.779495 2.830727 
1 1 1  -27   12    6 o   87.180   1.4068   75.405   1.7110   85.288   3.9014   67.685   3.0474   92.196   2.1158   82.165   1.8545 10.03133 2.813503 
1 1 1  -27   12    7 o   91.279   1.6468   83.523   2.1143   86.056   4.5404   81.316   3.9567   92.550   2.4529   90.007   2.1980 2.543777 3.293664 
1 1 1  -27   12    8 o   80.091   1.5318   64.392   1.7349   64.887   3.4591   63.894   3.4806   80.402   2.1511   79.781   2.1813 0.6213379 3.063576 
1 1 1  -27   12    9 o  121.458   1.9045  150.019   2.8531  143.054   8.0056  153.876   4.4329  119.037   3.3627  123.879   1.7892 -4.842018 3.809025 
1 1 1  -27   12   10 o   17.098   3.5087   2.9228   0.8546   3.9322   2.2149   2.2886   1.3916   19.314   5.4798   14.881   4.3834 4.432919 7.017326 
1 1 1  -27   12   11 o   26.268   3.5066   6.9191   0.9142   7.8152   3.5205   6.6048   1.2349   26.905   6.5865   25.632   2.4090 1.273413 7.013264 
1 1 1  -27   12   12 o   19.800   3.8653   3.8614   0.9162   4.4298   3.3393   3.6465   1.2626   20.910   6.8892   18.689   3.5071 2.220182 7.730506 
1 1 1  -27   12   13 o   19.980   2.7586   4.1905   0.7511   4.0427   1.5053   4.3377   1.4991   19.606   3.9775   20.354   3.8234 -0.7488270 5.517137 
1 1 1  -27   12   14 o   26.133   2.8549   7.1205   0.9823   6.6417   2.3009   7.4772   1.7142   25.070   4.7611   27.195   3.1517 -2.124355 5.709726 
1 1 1  -27   12   15 o   74.171   1.4369   55.168   1.5046   51.275   2.8815   59.422   3.1488   71.441   2.0167   76.902   2.0473 -5.460976 2.873781 
1 1 1  -27   12   16 o   13.180   3.1930   1.0193   0.8721  -1.2749   1.8862   2.9921   1.6220   9.5354   4.3639   16.824   4.6625 -7.288739 6.386076 
1 1 1  -27   12   17 o   68.237   1.4906   46.687   1.4139   48.209   3.1979   45.481   2.5344   69.190   2.3110   67.283   1.8834 1.907333 2.981241 
1 1 1  -27   12   18 o   25.637   2.3512   6.7548   0.8326   7.4404   1.5421   5.9505   1.8094   27.121   2.8431   24.153   3.7457 2.968029 4.702457 
1 1 1  -27   12   19 o   32.535   2.0001   10.706   0.9192   9.9594   1.7848   11.498   1.8954   31.364   2.8454   33.705   2.8118 -2.341242 4.000261 
1 1 1  -27   12   20 o   73.640   1.4938   54.728   1.5383   53.775   3.3454   55.539   2.8477   72.995   2.2915   74.284   1.9168 -1.289368 2.987502 
1 1 1  -27   12   21 o   22.922   3.0958   5.5593   0.9807   4.9060   1.9630   6.2116   1.9599   21.299   4.7324   24.546   3.9924 -3.246244 6.191559 
1 1 1  -27   12   22 f   35.440   2.1156   12.946   1.0438   10.795   2.1412   14.991   2.0367   32.463   3.2979   38.418   2.6508 -5.954788 4.231171 
1 1 1  -27   12   23 o   41.194   2.0598   17.278   1.1839   17.842   2.6388   16.819   2.1473   41.726   3.1621   40.661   2.6405 1.064686 4.119617 
1 1 1  -27   12   24 o   11.545   3.4037   0.4868   0.9148   0.4547   1.6773   0.5253   2.0122   11.070   4.5994   12.020   5.0186 -0.9501972 6.807418 
1 1 1  -27   12   25 o   13.987   3.5617   1.8374   0.9019   2.1443   1.5944   1.4377   2.0767   14.368   4.7603   13.606   5.2993 0.7616882 7.123408 
1 1 1  -27   12   26 o   25.317   2.8640   6.7446   0.9563   7.4742   2.3624   6.2484   1.6067   26.071   4.7026   24.564   3.2704 1.507069 5.727967 
1 1 1  -27   12   27 o   25.461   2.5747   6.9810   0.8780   5.6986   1.8463   8.1439   1.6742   22.841   4.1987   28.082   2.9810 -5.241112 5.149323 
1 1 1  -27   12   28 o   19.178   3.8259   4.2767   1.0880   4.6756   2.0613   3.8308   2.3040   20.168   5.1035   18.188   5.7014 1.980141 7.651899 
1 1 1  -27   12   29 o   63.938   1.7098   42.135   1.5375   36.879   3.0566   47.453   3.0935   59.814   2.5551   68.062   2.2726 -8.247871 3.419516 
1 1 1  -27   12   30 o   30.395   2.8937   9.9773   1.2420   10.088   2.5713   9.8734   2.4023   30.489   4.2167   30.301   3.9641 0.1880188 5.787422 
1 1 1  -27   12   31 o   9.9130   3.0106   0.2327   0.7305   0.1505   1.2411   0.3502   1.7756   9.0291   3.8623   10.797   4.6192 -1.767842 6.021215 
1 1 1  -27   12   32 o   17.429   3.6212   3.6391   1.0529   1.7111   2.4668   5.0749   1.8371   13.952   5.6576   20.907   4.5215 -6.954972 7.242373 
1 1 1  -27   12   33 o   31.160   2.8920   10.927   1.2543   9.5908   2.6173   12.156   2.4084   28.954   4.5199   33.367   3.6090 -4.412951 5.783969 
1 1 1  -27   12   34 o   9.4421   2.9328  -0.1575   0.7664   0.5868   1.2380  -1.3670   2.0122   9.7073   3.9835   9.1769   4.3054 0.5303898 5.865549 
1 1 1  -27   12   35 o   14.797   4.0894   2.4904   1.2493   1.7142   2.4084   3.3270   2.5958   13.482   5.5482   16.112   6.0091 -2.630603 8.178778 
1 1 1  -27   13    1 o  153.109   1.8901  235.824   4.0849  232.818   8.4326  238.648   7.9227  152.130   2.7715  154.087   2.5708 -1.956985 3.780283 
1 1 1  -27   13    2 o  137.166   2.4457   0.0000   0.0000  ?   ?   189.011   6.7092  ?   ?   137.166   2.4457      ?      ? 
1 1 1  -27   13    3 o   85.180   1.4095   72.509   1.6847   76.484   3.6864   69.163   3.1027   87.306   2.1112   83.053   1.8679 4.252579 2.818905 
1 1 1  -27   13    4 f  150.150   1.8137  225.546   3.8340  248.085   8.2729  206.079   7.1455  157.088   2.6332  143.212   2.4947 13.87671 3.627311 
1 1 1  -27   13    5 o   39.490   1.6730   15.679   0.9281   13.105   1.7910   18.447   1.9261   36.114   2.4796   42.866   2.2467 -6.751541 3.346048 
1 1 1  -27   13    6 o   67.708   1.4609   45.908   1.3963   49.247   2.9276   42.864   2.6696   70.054   2.0895   65.361   2.0422 4.692764 2.921741 
1 1 1  -27   13    7 o   35.547   1.9889   12.709   0.9962   14.429   2.0705   11.114   1.9200   37.869   2.7338   33.224   2.8895 4.645016 3.977761 
1 1 1  -27   13    8 o  108.511   1.6385  118.232   2.5123  116.088   4.8814  120.505   5.1763  107.508   2.2703  109.514   2.3633 -2.006348 3.277088 
1 1 1  -27   13    9 o  113.326   1.9822  121.876   2.5598  150.242   8.6938  110.039   3.6280  121.891   3.5662  104.761   1.7316 17.13024 3.964353 
1 1 1  -27   13   10 o   25.926   2.7815   6.7240   0.7678   7.4527   2.6296   6.4235   1.0844   26.561   5.1333   25.292   2.1438 1.269638 5.562992 
1 1 1  -27   13   11 o   66.619   2.1337   44.207   1.5441   46.154   5.3053   43.407   2.1780   67.440   3.9334   65.798   1.6551 1.641571 4.267427 
1 1 1  -27   13   12 f   73.843   1.7910   53.016   1.5415   60.313   4.9613   49.726   2.2364   77.258   3.2108   70.427   1.5878 6.831192 3.581965 
1 1 1  -27   13   13 o   42.686   1.4361   18.246   0.8635   20.828   1.8309   15.941   1.6343   45.538   2.0103   39.835   2.0514 5.703255 2.872191 
1 1 1  -27   13   14 o   44.482   1.6955   19.591   1.0505   23.829   2.4269   16.355   1.8524   48.643   2.4946   40.321   2.2971 8.322643 3.391093 
1 1 1  -27   13   15 o   16.908   3.3121   3.0211   0.8186   2.9952   1.6251   3.0474   1.6497   16.838   4.6671   16.979   4.7009 -0.1416492 6.624230 
1 1 1  -27   13   16 o   59.445   1.5283   35.324   1.2708   38.111   2.8385   33.064   2.3009   61.531   2.3066   57.358   2.0058 4.173180 3.056688 
1 1 1  -27   13   17 o   27.941   2.5545   7.8753   0.9740   8.4234   2.3470   7.4865   1.6650   28.695   4.0896   27.187   3.0622 1.508327 5.108990 
1 1 1  -27   13   18 o   70.379   1.5346   49.739   1.4994   51.106   3.4007   48.660   2.6819   71.190   2.3885   69.567   1.9275 1.623116 3.069210 
1 1 1  -27   13   19 o   56.014   1.7175   31.453   1.3475   34.551   3.0013   28.929   2.4453   58.468   2.5666   53.560   2.2828 4.908573 3.434922 
1 1 1  -27   13   20 o   8.9636   2.8863  -0.8958   0.7921  -1.1674   1.8278  -0.6881   1.3978   9.4039   4.3004   8.5233   3.8510 0.8806477 5.772700 
1 1 1  -27   13   21 o   27.168   2.5477   7.5023   0.9336   8.0148   2.3101   7.1547   1.5667   27.824   4.1513   26.512   2.9547 1.311604 5.095474 
1 1 1  -27   13   22 o   40.033   1.8398   16.302   1.0378   15.704   2.1504   16.859   2.0060   39.290   2.7366   40.776   2.4598 -1.486000 3.679637 
1 1 1  -27   13   23 o   15.823   3.2909   2.3590   0.9089   0.2058   1.7234   4.7616   1.9231   10.807   4.5846   20.839   4.7224 -10.03240 6.581812 
1 1 1  -27   13   24 o   48.536   1.7972   24.004   1.2277   27.519   2.5313   20.693   2.3839   52.026   2.4328   45.046   2.6460 6.979168 3.594415 
1 1 1  -27   13   25 o   60.784   1.6445   37.513   1.3681   37.958   3.2164   37.183   2.3808   60.953   2.6384   60.616   1.9639 0.3374939 3.289059 
1 1 1  -27   13   26 o   16.437   3.3713   2.9904   0.8394   2.4791   1.8125   3.4314   1.5636   15.267   5.0755   17.608   4.4386 -2.340699 6.742524 
1 1 1  -27   13   27 o   16.760   3.0594   2.2007   0.9838  -1.5852   1.7879   6.8321   2.1873   8.6710   4.0663   24.850   4.5722 -16.17873 6.118807 
1 1 1  -27   13   28 o   30.612   2.3228   9.7981   1.0010   9.6276   1.8893   9.9901   2.1289   30.401   3.1073   30.823   3.4534 -0.4222527 4.645541 
1 1 1  -27   13   29 o   20.762   3.9154   5.1293   1.1858   6.1010   2.3777   4.1626   2.3654   22.824   5.3050   18.700   5.7599 4.123810 7.830739 
1 1 1  -27   13   30 o   55.588   1.7464   31.804   1.3695   28.511   2.6358   35.365   2.8508   52.573   2.5068   58.604   2.4323 -6.031361 3.492845 
1 1 1  -27   13   31 o   24.311   3.5506   6.9502   1.1786   6.8352   2.2671   7.0748   2.4545   24.222   4.8512   24.400   5.1858 -0.1779041 7.101156 
1 1 1  -27   13   32 o   29.709   2.6707   9.5556   1.1071   8.5524   1.9753   10.835   2.5190   28.127   3.5114   31.292   4.0251 -3.165318 5.341470 
1 1 1  -27   13   33 o   22.146   3.9818   6.1684   1.2576   5.2777   2.4730   7.0902   2.5590   20.332   5.7972   23.960   5.4599 -3.627956 7.963556 
1 1 1  -27   13   34 o   26.982   3.3675   9.0535   1.1902   5.3299   2.4760   12.500   2.2917   20.105   5.8231   33.860   3.3841 -13.75498 6.734991 
1 1 1  -27   13   35 o   17.580   3.6980   3.9107   0.9989   2.8877   1.8586   5.0995   2.1596   15.236   5.1396   19.924   5.3184 -4.687573 7.396028 
1 1 1  -27   14    1 o   63.474   1.3658   39.897   1.2023   45.057   2.8047   36.025   2.1043   67.003   2.0930   59.945   1.7552 7.058327 2.731562 
1 1 1  -27   14    2 o  160.253   1.8935  258.596   4.2846  243.327   8.5985  273.761   8.5402  155.503   2.7648  165.005   2.5879 -9.502075 3.786932 
1 1 1  -27   14    3 o   63.403   1.5048   40.033   1.3334   43.951   3.0013   36.901   2.3992   66.156   2.2684   60.649   1.9780 5.507423 3.009619 
1 1 1  -27   14    4 f   54.208   1.4083   29.319   1.0743   26.047   1.9968   33.128   2.3255   50.956   1.9593   57.461   2.0236 -6.504269 2.816692 
1 1 1  -27   14    5 o   33.882   2.1220   11.472   1.0089   13.044   2.2333   10.178   1.8401   35.972   3.1043   31.791   2.8941 4.180420 4.244079 
1 1 1  -27   14    6 o   41.399   1.9072   17.386   1.1035   14.595   2.2333   20.112   2.1811   38.065   2.9336   44.734   2.4379 -6.669449 3.814368 
1 1 1  -27   14    7 o  100.542   1.6294  101.904   2.2985   96.261   4.8507  106.985   4.3684   97.852   2.4786  103.233   2.1158 -5.381310 3.258827 
1 1 1  -27   14    8 o   52.733   1.4931   27.880   1.1121   29.848   2.3101   26.054   2.1443   54.524   2.1185   50.942   2.1046 3.581665 2.986172 
1 1 1  -27   14    9 o   58.597   1.7499   34.785   1.2293   33.743   3.6188   35.322   1.8616   57.829   3.1289   59.365   1.5679 -1.536030 3.499767 
1 1 1  -27   14   10 o   16.775   3.9823   2.5242   0.9373   3.5113   3.1734   2.1105   1.3302   19.225   6.7035   14.325   4.3008 4.899380 7.964568 
1 1 1  -27   14   11 o   61.274   1.8290   36.970   1.3422   40.366   4.1073   35.322   1.9937   63.199   3.2495   59.348   1.6797 3.851254 3.657915 
1 1 1  -27   14   12 o   31.252   2.4598   10.284   0.9400   8.5954   2.5467   11.271   1.4899   29.020   4.3879   33.484   2.2248 -4.464102 4.919692 
1 1 1  -27   14   13 o   17.488   2.8826   3.2218   0.6692   3.1734   1.7019   3.2532   1.1028   17.317   4.7661   17.660   3.2438 -0.3423157 5.765232 
1 1 1  -27   14   14 o  110.134   1.7306  121.799   2.6758  126.775   5.8214  117.565   4.9521  112.163   2.5951  108.104   2.2904 4.059654 3.461271 
1 1 1  -27   14   15 o   33.855   2.0582   11.767   0.9502   10.230   2.1320   13.004   1.7142   31.771   3.3552   35.939   2.3848 -4.167656 4.116384 
1 1 1  -27   14   16 o   56.768   1.5085   32.217   1.2004   35.125   2.6604   29.826   2.1873   59.069   2.2519   54.468   2.0078 4.600517 3.017046 
1 1 1  -27   14   17 o  110.225   1.6055  121.489   2.4790  134.117   5.5235  111.206   4.4974  115.339   2.3945  105.112   2.1393 10.22654 3.210946 
1 1 1  -27   14   18 o  100.376   1.4829  100.632   2.0755  109.747   4.7094   93.450   3.7110  104.355   2.2564   96.397   1.9248 7.957916 2.965878 
1 1 1  -27   14   19 o   32.851   2.1230   10.992   0.9814   10.251   2.0214   11.692   1.9077   31.740   3.1843   33.962   2.8086 -2.222319 4.245901 
1 1 1  -27   14   20 o   86.215   1.6485   74.939   2.0047   79.196   4.2394   71.120   3.8031   88.508   2.3949   83.921   2.2659 4.586502 3.296941 
1 1 1  -27   14   21 o   65.049   1.5600   42.638   1.4191   44.218   3.1396   41.334   2.5897   66.092   2.3752   64.006   2.0230 2.085274 3.119928 
1 1 1  -27   14   22 o   7.9638   2.3576  -0.5713   0.5335  -2.1934   1.1581   0.8141   0.9892   5.9399   2.9068   9.9878   3.7125 -4.047936 4.715108 
1 1 1  -27   14   23 o   45.121   2.0259   20.688   1.2749   22.254   2.8785   19.443   2.2886   46.561   3.0911   43.680   2.6198 2.880829 4.051878 
1 1 1  -27   14   24 o   32.666   2.2223   10.853   1.0072   12.107   2.3378   9.9041   1.7695   34.222   3.4156   31.109   2.8440 3.113127 4.444615 
1 1 1  -27   14   25 o   40.421   1.6943   16.641   0.9684   16.828   1.9323   16.454   1.9415   40.654   2.3765   40.187   2.4156 0.4671593 3.388622 
1 1 1  -27   14   26 o   18.453   2.7591   3.5323   0.8699   7.5264   1.8002  -0.2028   1.6835   26.908   3.3450   9.9984   4.3887 16.91006 5.518124 
1 1 1  -27   14   27 o   16.619   3.8669   2.8935   1.1312   4.5803   2.2733   1.2227   2.2518   19.867   5.5243   13.372   5.4124 6.494988 7.733800 
1 1 1  -27   14   28 o   17.588   3.9203   3.5588   1.1005   4.1411   2.1842   2.9676   2.2180   18.831   5.4740   16.346   5.6134 2.484800 7.840631 
1 1 1  -27   14   29 o   16.976   3.9243   3.1956   1.1723   1.5176   2.5774   4.5957   2.1504   14.175   5.7706   19.777   5.3198 -5.602098 7.848557 
1 1 1  -27   14   30 o   30.077   2.5394   9.6741   1.0790   9.2098   2.1596   10.138   2.1565   29.304   3.6848   30.849   3.4953 -1.545233 5.078867 
1 1 1  -27   14   31 o   11.545   3.3667   0.7842   0.8961   0.2611   1.7357   1.3425   1.8524   10.540   4.5397   12.550   4.9731 -2.010318 6.733496 
1 1 1  -27   14   32 o   18.779   3.9927   4.4729   1.1762   3.4437   2.3962   5.4651   2.3101   16.650   5.8232   20.908   5.4642 -4.257105 7.985446 
1 1 1  -27   14   33 o   40.565   2.2163   17.468   1.2207   16.893   2.0859   18.278   2.9430   40.172   2.5962   40.958   3.5927 -0.7859802 4.432534 
1 1 1  -27   14   34 o   33.678   2.5526   12.392   1.2037   10.835   2.1719   14.328   2.7003   31.464   3.4514   35.892   3.7617 -4.428047 5.105121 
1 1 1  -27   14   35 o   15.976   4.2586   3.3548   1.3108   3.3300   2.8293   3.3761   2.4422   15.932   6.1895   16.021   5.8510 -0.8981705E-01 8.517277 
1 1 1  -27   15    1 o   94.677   1.4438   90.010   1.9315   85.595   3.8554   94.442   3.8707   92.342   2.0876   97.013   1.9950 -4.671005 2.887511 
1 1 1  -27   15    2 o   54.674   1.4768   29.987   1.1411   30.864   2.3501   29.159   2.2180   55.448   2.1192   53.900   2.0575 1.547218 2.953674 
1 1 1  -27   15    3 o   58.231   1.5014   34.021   1.2353   33.267   2.3962   34.824   2.5498   57.569   2.0811   58.892   2.1648 -1.323204 3.002865 
1 1 1  -27   15    4 o   76.867   1.5407   58.728   1.6573   67.191   3.7294   51.960   2.9829   81.785   2.2800   71.949   2.0729 9.836418 3.081478 
1 1 1  -27   15    5 o   73.838   1.6177   54.704   1.6680   55.505   3.6895   54.043   3.0443   74.301   2.4828   73.375   2.0745 0.9255600 3.235412 
1 1 1  -27   15    6 o   16.576   3.4377   2.7998   0.8593   3.6895   1.9077   2.0705   1.5636   18.676   5.0047   14.476   4.7142 4.199932 6.875356 
1 1 1  -27   15    7 o   51.736   1.5472   27.020   1.1235   24.290   2.3101   29.605   2.1873   49.162   2.3495   54.310   2.0137 -5.148323 3.094362 
1 1 1  -27   15    8 o  108.891   2.3211  117.181   3.1675  129.171   9.0747  110.752   4.8660  112.807   4.0222  104.976   2.3177 7.830246 4.642203 
1 1 1  -27   15    9 o   21.300   3.6943   4.4843   0.9382   5.7846   3.0996   3.9199   1.3455   23.225   6.4483   19.374   3.6071 3.850731 7.388582 
1 1 1  -27   15   10 o   84.637   2.1019   67.192   1.8373   84.342   7.0963   61.200   2.4791   91.142   3.8930   78.131   1.5865 13.01086 4.203852 
1 1 1  -27   15   11 o   40.837   2.4422   16.796   1.0374   17.102   3.7263   16.678   1.4377   40.903   4.5551   40.771   1.7631 0.1319122 4.884442 
1 1 1  -27   15   12 o   84.240   1.8626   72.306   1.8868   69.071   5.4989   73.995   2.8723   82.595   3.3288   85.885   1.6722 -3.290207 3.725209 
1 1 1  -27   15   13 o   24.995   2.3557   6.8011   0.7029   5.0411   1.7879   7.9411   1.1581   21.879   4.2372   28.112   2.0599 -6.233318 4.711349 
1 1 1  -27   15   14 o   41.525   1.6058   17.158   0.9215   23.531   2.0828   12.101   1.6527   48.379   2.1526   34.671   2.3834 13.70747 3.211630 
1 1 1  -27   15   15 o   48.409   1.6075   23.196   1.0705   26.564   2.5713   20.794   1.8340   51.335   2.5044   45.483   2.0161 5.851704 3.215097 
1 1 1  -27   15   16 o   14.143   3.5604   1.7266   0.9039   2.6020   1.9907   0.9984   1.6558   16.109   5.3191   12.177   4.7342 3.931486 7.120767 
1 1 1  -27   15   17 o   20.541   3.1401   4.5973   0.8211   3.6342   2.2395   5.1548   1.2964   18.515   5.5849   22.567   2.8723 -4.052273 6.280221 
1 1 1  -27   15   18 o   55.854   2.0103   0.0000   0.0000  ?   ?    31.402   2.2456  ?   ?    55.854   2.0103      ?      ? 
1 1 1  -27   15   19 o   64.864   1.4413   42.331   1.3199   44.400   2.7617   40.437   2.5283   66.370   2.0806   63.359   1.9952 3.011059 2.882617 
1 1 1  -27   15   20 o   35.731   1.9157   13.053   0.9544   14.186   1.8033   11.778   2.0275   37.447   2.4078   34.016   2.9803 3.430843 3.831361 
1 1 1  -27   15   21 o   18.024   2.8094   3.5941   0.7391   1.6282   1.5882   5.3053   1.3824   13.253   4.7303   22.795   3.0322 -9.541962 5.618703 
1 1 1  -27   15   22 o   34.843   2.1499   12.814   0.9476   10.906   2.4422   14.024   1.5483   32.443   3.7639   37.244   2.0786 -4.800835 4.299730 
1 1 1  -27   15   23 o   43.763   1.9001   19.695   1.1306   18.524   2.6327   20.576   1.9814   42.470   3.0995   45.056   2.1989 -2.585899 3.800247 
1 1 1  -27   15   24 f   49.853   1.6110   24.879   1.1202   31.313   2.5467   19.827   1.9999   55.519   2.2935   44.187   2.2630 11.33192 3.222003 
1 1 1  -27   15   25 o   66.399   1.6734   44.875   1.5690   46.077   3.2625   43.761   3.0228   67.224   2.4266   65.574   2.3049 1.649811 3.346751 
1 1 1  -27   15   26 o   16.513   3.9786   2.9270   1.1207   2.3501   2.1934   3.5297   2.2917   15.309   5.5494   17.717   5.7026 -2.407786 7.957145 
1 1 1  -27   15   27 o   15.388   3.4132   2.5619   0.8247   3.4345   1.8616   1.8678   1.4807   17.368   5.0553   13.408   4.5875 3.960080 6.826471 
1 1 1  -27   15   28 o   41.152   2.2648   17.765   1.3148   19.169   2.6327   16.365   2.6266   42.853   3.0718   39.450   3.3290 3.403225 4.529633 
1 1 1  -27   15   29 o   37.154   2.0385   14.384   1.0375   14.064   2.3992   14.629   1.8278   36.581   3.2793   37.727   2.4225 -1.145538 4.077018 
1 1 1  -27   15   30 o   30.352   2.8484   10.055   1.2227   9.9994   2.4453   10.110   2.4453   30.261   4.0403   30.443   4.0162 -0.1821785 5.696830 
1 1 1  -27   15   31 o   42.095   2.3588   18.932   1.4038   18.220   2.7802   19.658   2.8355   41.269   3.3683   42.920   3.3032 -1.650982 4.717660 
1 1 1  -27   15   32 o   33.854   2.3890   12.494   1.1279   10.826   2.3286   14.061   2.1873   31.380   3.7103   36.328   3.0105 -4.947796 4.778016 
1 1 1  -27   15   33 o   25.247   3.3419   7.7764   1.0915   5.9320   2.5620   9.1453   1.9016   21.380   5.8318   29.115   3.2657 -7.734890 6.683879 
1 1 1  -27   15   34 o   54.992   1.9458   32.086   1.5055   32.290   2.8570   31.860   3.1826   55.367   2.5800   54.618   2.9135 0.7491684 3.891662 
1 1 1  -27   16    1 o  101.311   1.5820  103.103   2.2518  103.219   4.8230  103.001   4.2240  101.334   2.3798  101.288   2.0851 0.4632568E-01 3.164040 
1 1 1  -27   16    2 o   58.981   1.4000   35.277   1.1462   31.122   2.4545   38.916   2.1504   55.664   2.2048   62.298   1.7259 -6.633900 2.799933 
1 1 1  -27   16    3 o   69.063   1.6385   47.888   1.5822   48.409   3.4775   47.453   2.9030   69.379   2.5062   68.747   2.1114 0.6313934 3.277026 
1 1 1  -27   16    4 o   59.429   1.5876   35.295   1.2881   36.692   3.0781   34.290   2.2149   60.395   2.5483   58.462   1.8943 1.933529 3.175286 
1 1 1  -27   16    5 o   22.005   2.9775   5.0610   0.8899   5.5695   1.8954   4.6111   1.6773   23.053   4.2715   20.958   4.1491 2.094587 5.954907 
1 1 1  -27   16    6 o  189.562   2.2330  362.882   5.9787  354.982   12.205  370.468   11.720  187.484   3.2550  191.640   3.0577 -4.156189 4.465921 
1 1 1  -27   16    7 o   12.830   3.3769   1.1485   0.8472   0.2765   1.6128   2.1135   1.7848   10.798   4.4997   14.862   5.0366 -4.064487 6.753877 
1 1 1  -27   16    8 o  103.649   2.1939  101.483   2.3636  125.092   9.0102   93.088   3.2041  110.946   4.0606   96.351   1.6627 14.59567 4.387833 
1 1 1  -27   16    9 o  156.235   2.4833  243.039   4.9219  263.101   13.744  231.847   7.6677  160.702   4.2763  151.769   2.5261 8.933441 4.966664 
1 1 1  -27   16   10 o   96.740   1.8759   92.861   2.1243   98.467   6.6509   90.231   3.1212   98.628   3.3717   94.851   1.6453 3.776070 3.751719 
1 1 1  -27   16   11 o   63.396   1.7985   39.102   1.3268   44.492   4.2793   36.680   1.9231   66.314   3.2265   60.478   1.5899 5.836742 3.596971 
1 1 1  -27   16   12 o  103.304   2.1902  111.444   2.6180   97.923   7.8213  118.247   3.9352   98.069   3.9876  108.538   1.8128 -10.46863 4.380367 
1 1 1  -27   16   13 o   26.123   2.1382   7.1998   0.7388   5.1057   1.6251   8.9457   1.3548   22.426   3.6232   29.820   2.2715 -7.394390 4.276389 
1 1 1  -27   16   14 o   37.441   1.6557   14.113   0.8640   14.131   1.9169   14.097   1.5729   37.439   2.5601   37.444   2.1003 -0.4810333E-02 3.311377 
1 1 1  -27   16   15 o   28.304   2.5200   8.5542   0.9260   5.9443   1.9538   10.906   1.7603   23.745   4.2695   32.863   2.6781 -9.118328 5.039913 
1 1 1  -27   16   16 o   21.258   3.1277   4.8891   0.8895   3.8185   2.1074   5.6709   1.5391   18.884   5.3411   23.633   3.2562 -4.749628 6.255435 
1 1 1  -27   16   17 o   72.468   1.4514   52.731   1.4791   54.933   3.1887   50.826   2.7587   73.851   2.1589   71.085   1.9404 2.765396 2.902755 
1 1 1  -27   16   18 o   62.792   1.6585   39.760   1.4136   40.102   3.3915   39.515   2.4238   62.927   2.6948   62.656   1.9342 0.2709885 3.317077 
1 1 1  -27   16   19 o   40.610   1.7397   16.546   0.9893   20.370   2.1780   13.363   1.8125   44.881   2.4265   36.340   2.4938 8.541321 3.479471 
1 1 1  -27   16   20 o   78.699   1.6108   61.815   1.7680   71.958   4.0520   53.963   3.1365   84.302   2.4032   73.095   2.1455 11.20666 3.221600 
1 1 1  -27   16   21 o   79.748   1.5305   64.172   1.7183   66.708   3.6772   61.947   3.2256   81.183   2.2647   78.313   2.0594 2.869537 3.061090 
1 1 1  -27   16   22 o   46.484   1.6887   21.913   1.0412   22.100   2.6235   21.790   1.7265   46.507   2.8205   46.460   1.8580 0.4662323E-01 3.377494 
1 1 1  -27   16   23 o   63.182   1.4938   40.174   1.3259   44.535   2.9092   36.523   2.4361   66.281   2.1946   60.083   2.0273 6.197582 2.987643 
1 1 1  -27   16   24 o   37.876   1.8983   14.777   0.9952   13.698   2.1934   15.673   1.8217   36.494   3.0051   39.257   2.3202 -2.763042 3.796585 
1 1 1  -27   16   25 o   53.396   1.7705   29.023   1.3317   31.322   2.8570   27.015   2.4945   55.335   2.5815   51.458   2.4238 3.876575 3.541044 
1 1 1  -27   16   26 o   20.809   3.4882   4.8864   1.0311   3.2717   1.9507   6.6970   2.1873   17.048   5.2266   24.570   4.6208 -7.522757 6.976339 
1 1 1  -27   16   27 o   19.404   3.1053   4.4921   0.8928   1.6251   2.1811   6.4788   1.5114   13.844   5.4229   24.964   3.0272 -11.12040 6.210606 
1 1 1  -27   16   28 o   18.651   3.6886   3.9335   1.0699   1.9968   1.9661   6.2454   2.3470   14.138   5.2382   23.165   5.1948 -9.026813 7.377289 
1 1 1  -27   16   29 f   27.604   3.0640   8.2635   1.1345   11.898   2.6327   5.5112   1.9937   33.228   3.9616   21.980   4.6753 11.24760 6.128012 
1 1 1  -27   16   30 f   45.509   2.2764   21.907   1.4560   25.820   3.0874   18.414   2.7556   49.422   3.1235   41.596   3.3123 7.825829 4.552716 
1 1 1  -27   16   31 o   17.068   4.0369   3.4304   1.2101   5.1640   2.4945   1.7971   2.3501   20.212   5.8416   13.924   5.5732 6.288225 8.073729 
1 1 1  -27   16   32 o   48.228   2.1743   24.719   1.4632   23.989   2.6573   25.614   3.2563   47.705   2.7851   48.750   3.3398 -1.044430 4.348699 
1 1 1  -27   16   33 o   48.166   2.2872   25.238   1.5360   27.332   2.9123   22.902   3.2502   50.676   2.8734   45.657   3.5594 5.019260 4.574438 
1 1 1  -27   16   34 o   28.070   3.2329   9.4208   1.1548   8.3866   2.7863   10.153   1.9722   25.555   5.6045   30.584   3.2243 -5.028551 6.465790 
1 1 1  -27   17    1 o   58.413   1.4568   34.259   1.2034   34.855   2.4269   33.672   2.3869   58.917   2.0596   57.908   2.0610 1.008392 2.913661 
1 1 1  -27   17    2 o   20.481   3.1505   4.6005   0.9207   2.2426   2.0275   6.5618   1.6865   15.481   5.3621   25.482   3.3092 -10.00152 6.301021 
1 1 1  -27   17    3 o   37.549   1.9145   14.360   1.0002   11.824   2.0459   16.785   1.9569   34.240   2.9877   40.858   2.3947 -6.617836 3.828959 
1 1 1  -27   17    4 o   48.730   1.5898   23.868   1.0950   24.272   2.1658   23.455   2.2149   49.152   2.2031   48.308   2.2925 0.8437767 3.179523 
1 1 1  -27   17    5 o   87.311   1.4647   76.556   1.8077   80.198   3.6526   72.988   3.5789   89.371   2.0435   85.250   2.0991 4.121490 2.929487 
1 1 1  -27   17    6 o   60.174   1.5641   36.384   1.3309   35.475   2.6419   37.306   2.6819   59.416   2.2233   60.933   2.2007 -1.516953 3.128227 
1 1 1  -27   17    7 o   62.520   1.4772   39.209   1.3040   37.647   2.5006   40.910   2.7249   61.227   2.0421   63.813   2.1350 -2.585247 2.954395 
1 1 1  -27   17    8 o  107.042   2.1704  114.497   2.6632  119.095   8.5217  112.408   3.8738  108.249   3.9362  105.836   1.8301 2.413704 4.340809 
1 1 1  -27   17    9 o  104.922   1.9150  109.882   2.3666  114.183   7.2991  107.818   3.5021  106.170   3.4374  103.673   1.6890 2.496864 3.829977 
1 1 1  -27   17   10 o  202.111   2.8954  416.157   6.7849  416.339   21.065  416.071   10.009  200.941   5.2415  203.282   2.4617 -2.340897 5.790830 
1 1 1  -27   17   11 o   52.211   2.0314   25.699   1.0760   31.709   4.2240   23.645   1.4438   55.857   3.7811   48.565   1.4865 7.291542 4.062816 
1 1 1  -27   17   12 o   88.324   1.9884   72.616   1.8768   94.154   7.0164   64.752   2.5620   96.297   3.6431   80.350   1.5943 15.94660 3.976700 
1 1 1  -27   17   13 o   48.717   1.4916   23.536   1.0142   29.448   2.2979   18.865   1.8155   54.116   2.1231   43.317   2.0957 10.79914 2.983156 
1 1 1  -27   17   14 o   42.570   1.6782   18.075   1.0008   21.012   2.2395   15.701   1.8094   45.655   2.4526   39.486   2.2912 6.169807 3.356333 
1 1 1  -27   17   15 o   78.617   1.5137   62.398   1.6494   60.540   3.6895   63.901   2.9829   77.495   2.3805   79.739   1.8704 -2.244308 3.027381 
1 1 1  -27   17   16 o   30.067   1.9708   9.1410   0.8344   9.2498   1.7695   9.0440   1.5790   30.218   2.9278   29.916   2.6391 0.3022060 3.941655 
1 1 1  -27   17   17 o   13.457   3.2793   1.7199   0.7587   1.9139   1.4254   1.4991   1.6220   13.798   4.5010   13.115   4.7704 0.6832514 6.558645 
1 1 1  -27   17   18 o   43.147   1.5143   18.686   0.9195   21.513   1.9753   16.223   1.7203   46.186   2.1384   40.107   2.1447 6.079487 3.028579 
1 1 1  -27   17   19 o   25.953   2.4979   6.9218   0.9106   6.6662   1.9231   7.1516   1.7295   25.451   3.7780   26.456   3.2687 -1.004568 4.995777 
1 1 1  -27   17   20 o   42.065   1.7008   17.767   0.9997   19.833   2.2579   16.125   1.7940   44.205   2.5539   39.926   2.2467 4.279350 3.401516 
1 1 1  -27   17   21 o   44.229   1.8732   19.922   1.1674   17.517   2.2764   22.453   2.3962   41.458   2.7454   46.999   2.5492 -5.540752 3.746364 
1 1 1  -27   17   22 o   77.058   1.7274   59.789   1.8523   66.183   4.2486   54.847   3.2840   80.570   2.6366   73.546   2.2326 7.024246 3.454840 
1 1 1  -27   17   23 o   45.439   1.7526   21.021   1.1256   22.118   2.2886   19.959   2.2149   46.614   2.4549   44.265   2.5019 2.349182 3.505123 
1 1 1  -27   17   24 o   12.370   3.3320   1.2566   0.7864   1.3302   1.8924   1.2042   1.3455   13.026   5.0616   11.714   4.3347 1.312042 6.664068 
1 1 1  -27   17   25 o   17.340   3.8260   3.1095   1.0980   5.4067   2.4822   1.2872   1.9692   21.637   5.6682   13.043   5.1404 8.593948 7.651919 
1 1 1  -27   17   26 o   56.059   1.8382   32.269   1.4558   34.529   2.9921   30.127   2.8355   57.980   2.5803   54.137   2.6188 3.843441 3.676403 
1 1 1  -27   17   27 o   41.151   2.1670   16.934   1.2046   22.376   3.1181   13.508   1.9630   46.140   3.3789   36.162   2.7142 9.978477 4.334064 
1 1 1  -27   17   28 o   45.324   1.9874   21.424   1.2623   23.255   2.4330   19.449   2.6235   47.487   2.5618   43.162   3.0391 4.325352 3.974801 
1 1 1  -27   17   29 o   17.589   4.0064   3.6751   1.1405   4.1687   2.2764   3.1795   2.2856   18.608   5.6342   16.570   5.6975 2.037634 8.012897 
1 1 1  -27   17   30 o   36.754   1.9342   14.142   1.0021   15.170   1.9845   13.093   2.0244   38.183   2.5987   35.325   2.8655 2.857746 3.868343 
1 1 1  -27   17   31 o   36.809   2.3818   14.744   1.2164   16.687   2.3286   12.620   2.5467   39.695   2.9331   33.923   3.7536 5.772579 4.763679 
1 1 1  -27   17   32 o   44.908   2.4191   21.805   1.5315   21.071   3.1580   22.496   2.9737   44.007   3.5881   45.809   3.2457 -1.802067 4.838273 
1 1 1  -27   17   33 o   13.896   3.8489   1.9642   1.1352   2.6726   2.0306   1.0660   2.5743   14.908   5.3458   12.885   5.5389 2.022818 7.697850 
1 1 1  -27   17   34 o   29.311   4.8840   0.0000   0.0000  ?   ?    10.356   2.8631  ?   ?    29.311   4.8840      ?      ? 
1 1 1  -27   18    1 o   85.481   1.5859   73.081   1.8800   76.711   4.3069   70.269   3.3362   87.308   2.4665   83.653   1.9941 3.655029 3.171738 
1 1 1  -27   18    2 o   28.444   2.4938   8.1937   1.0025   8.1531   1.9630   8.2360   2.0490   28.379   3.4585   28.509   3.5936 -0.1301575 4.987547 
1 1 1  -27   18    3 f   81.868   1.4803   67.336   1.7129   67.808   3.3669   66.847   3.4867   82.168   2.0488   81.568   2.1373 0.6001434 2.960669 
1 1 1  -27   18    4 o   96.467   1.6105   93.533   2.1967   96.089   4.4667   91.060   4.3223   97.762   2.2845   95.172   2.2708 2.589516 3.221071 
1 1 1  -27   18    5 o   42.283   1.7133   17.988   1.0245   18.017   2.0429   17.959   2.0552   42.318   2.4137   42.247   2.4323 0.7057953E-01 3.426690 
1 1 1  -27   18    6 o   91.568   1.6220   84.079   2.0850   81.002   3.8554   87.702   4.5404   89.781   2.1471   93.355   2.4318 -3.574654 3.244017 
1 1 1  -27   18    7 o   29.897   3.3650   9.2807   0.8323   9.3880   3.7202   9.2498   1.0721   29.432   6.4942   30.362   1.7656 -0.9296322 6.729903 
1 1 1  -27   18    8 o  100.753   2.1275  100.704   2.3259  107.111   8.0456   98.098   3.2717  102.613   3.9203   98.893   1.6542 3.720169 4.255040 
1 1 1  -27   18    9 o  133.460   1.9890  176.395   3.2504  190.805   9.5969  169.015   4.9152  137.179   3.4980  129.741   1.8942 7.438065 3.977920 
1 1 1  -27   18   10 o   81.554   1.9794   65.438   1.7610   71.304   6.0979   63.056   2.4760   83.810   3.6379   79.297   1.5612 4.512833 3.958789 
1 1 1  -27   18   11 o   46.007   2.4358   21.357   1.1191   21.673   4.2148   21.243   1.5237   45.997   4.5816   46.017   1.6556 -0.1999283E-01 4.871562 
1 1 1  -27   18   12 o   61.400   1.9530   40.503   1.4322   30.520   3.8707   46.366   2.2733   54.825   3.5301   67.975   1.6721 -13.14993 3.906061 
1 1 1  -27   18   13 o   19.754   3.3797   4.0168   0.8883   5.1456   2.3163   3.3147   1.4408   21.848   5.3389   17.661   4.1456 4.187614 6.759381 
1 1 1  -27   18   14 o   79.788   1.5493   64.147   1.6775   63.772   4.0090   64.417   2.8846   79.500   2.5213   80.076   1.8012 -0.5760803 3.098605 
1 1 1  -27   18   15 o   56.018   1.4889   31.434   1.1256   32.462   2.7587   30.726   1.9016   56.726   2.4316   55.310   1.7190 1.416451 2.977839 
1 1 1  -27   18   16 o   61.533   1.4272   37.367   1.1670   41.856   3.0290   34.554   1.8985   64.408   2.3514   58.658   1.6183 5.750206 2.854441 
1 1 1  -27   18   17 o   95.009   1.5517   89.608   1.9812   99.053   5.0012   83.411   3.2809   98.955   2.5270   91.062   1.8015 7.892792 3.103385 
1 1 1  -27   18   18 o   41.795   1.7234   17.729   1.0045   17.037   2.1903   18.315   1.8555   40.991   2.6717   42.599   2.1778 -1.608055 3.446890 
1 1 1  -27   18   19 o   30.939   2.0229   9.6248   0.8506   10.506   2.0828   9.0163   1.4377   32.041   3.2502   29.836   2.4093 2.205021 4.045797 
1 1 1  -27   18   20 o   25.951   2.7231   6.8573   0.9842   8.4634   2.2733   5.6310   1.7357   28.556   3.9804   23.347   3.7171 5.208813 5.446155 
1 1 1  -27   18   21 o   44.772   1.9159   20.297   1.1911   21.857   2.7341   19.092   2.1105   46.200   2.9590   43.344   2.4346 2.856098 3.831790 
1 1 1  -27   18   22 o   20.853   3.0528   4.7331   0.8709   4.3346   1.7449   5.1302   1.7388   19.896   4.4913   21.810   4.1360 -1.914440 6.105556 
1 1 1  -27   18   23 o   29.564   2.2692   9.0418   0.9244   12.223   1.9937   6.2915   1.7234   34.514   2.8883   24.614   3.5008 9.899313 4.538488 
1 1 1  -27   18   24 o   59.167   1.7334   35.961   1.4354   31.807   2.9676   39.853   2.7802   55.728   2.6625   62.605   2.2204 -6.876720 3.466871 
1 1 1  -27   18   25 o   35.123   1.9832   12.242   0.9515   17.596   2.3531   8.6077   1.5974   41.320   2.8474   28.926   2.7613 12.39481 3.966451 
1 1 1  -27   18   26 o   33.521   2.5886   11.858   1.2240   12.383   2.5805   11.385   2.3286   34.167   3.7763   32.874   3.5416 1.292736 5.177195 
1 1 1  -27   18   27 o   28.758   2.4945   8.7697   1.0096   8.4941   2.1105   9.0225   1.9354   28.226   3.7385   29.291   3.3037 -1.064363 4.989071 
1 1 1  -27   18   28 o   27.252   3.3743   8.3224   1.2625   6.7154   2.4054   10.098   2.6573   24.080   5.1451   30.424   4.3671 -6.343403 6.748582 
1 1 1  -27   18   29 o   25.067   2.9789   6.9937   1.0287   7.1793   1.9907   6.7953   2.1289   25.724   3.8693   24.410   4.5304 1.313768 5.957850 
1 1 1  -27   18   30 o   58.761   1.9437   36.123   1.6119   36.455   3.3546   35.816   3.1027   58.926   2.8465   58.596   2.6476 0.3306427 3.887405 
1 1 1  -27   18   31 o   8.6270   2.8376  -0.9260   0.7953  -1.0629   1.3455  -0.7281   1.9446   7.5599   3.5421   9.6942   4.4342 -2.134324 5.675226 
1 1 1  -27   18   32 o   13.473   3.5700   1.9045   0.9152   2.5989   2.0275   1.3332   1.6681   14.885   5.3414   12.060   4.7380 2.824447 7.139968 
1 1 1  -27   18   33 o   20.368   3.9512   5.4494   1.2841   2.9583   2.6327   7.8213   2.5068   15.571   5.9868   25.166   5.1581 -9.594376 7.902409 
1 1 1  -27   18   34 o   12.325   5.4087   0.0000   0.0000  ?   ?    0.8079   2.5559  ?   ?    12.325   5.4087      ?      ? 
1 1 1  -27   19    1 f   81.653   1.5716   67.017   1.8132   71.402   3.7048   62.813   3.5512   84.273   2.1981   79.032   2.2467 5.240616 3.143144 
1 1 1  -27   19    2 o   51.576   1.5972   26.857   1.1493   20.887   2.2088   33.334   2.3962   45.554   2.4244   57.598   2.0801 -12.04426 3.194413 
1 1 1  -27   19    3 o   83.852   1.4793   70.657   1.7541   71.316   3.4959   69.992   3.5205   84.249   2.0748   83.456   2.1092 0.7923431 2.958614 
1 1 1  -27   19    4 o   43.117   1.7018   18.702   1.0365   18.426   2.0091   18.997   2.1412   42.795   2.3474   43.439   2.4646 -0.6449471 3.403552 
1 1 1  -27   19    5 o  126.167   1.7011  159.897   3.0291  175.009   6.3406  146.074   5.7999  131.865   2.4042  120.470   2.4072 11.39410 3.402184 
1 1 1  -27   19    6 o   84.100   1.5319   70.645   1.7902   75.350   4.0919   66.985   3.1826   86.531   2.3644   81.669   1.9485 4.861984 3.063818 
1 1 1  -27   19    7 o   60.718   2.1394   35.373   1.2433   41.226   5.1364   33.503   1.6404   63.619   4.0368   57.816   1.4187 5.803764 4.278836 
1 1 1  -27   19    8 o   94.704   1.9867   90.904   2.1839   89.337   6.7492   91.653   3.2287   93.827   3.5966   95.580   1.6890 -1.752647 3.973435 
1 1 1  -27   19    9 o   84.663   1.7652   69.889   1.8203   79.780   5.5081   65.007   2.7187   88.831   3.1003   80.495   1.6887 8.335861 3.530424 
1 1 1  -27   19   10 o  190.030   2.7919  366.503   6.4254  371.693   18.853  363.820   9.7474  190.055   4.9598  190.005   2.5651 0.5065918E-01 5.583858 
1 1 1  -27   19   11 o   43.728   2.3431   17.974   1.1403   23.243   4.0427   15.904   1.5882   47.677   4.2398   39.780   1.9962 7.896267 4.686219 
1 1 1  -27   19   12 o  136.760   2.4615  191.453   4.0284  185.751   11.858  194.387   6.1010  134.547   4.4066  138.974   2.1950 -4.426407 4.923025 
1 1 1  -27   19   13 o   26.414   2.4681   7.2104   0.8638   6.5219   2.0982   7.6923   1.4684   25.231   4.1579   27.597   2.6604 -2.365797 4.936165 
1 1 1  -27   19   14 o   23.479   2.9359   6.2346   0.8655   3.7263   2.0306   8.0978   1.5084   18.650   5.2326   28.308   2.6642 -9.658388 5.871787 
1 1 1  -27   19   15 o   80.902   1.4786   65.959   1.6838   64.927   3.5451   66.893   3.2072   80.266   2.2083   81.538   1.9667 -1.271172 2.957116 
1 1 1  -27   19   16 o   29.256   2.1515   8.4946   0.8705   11.354   2.0582   6.3990   1.5084   33.416   3.0797   25.096   3.0051 8.320084 4.302933 
1 1 1  -27   19   17 o   30.284   2.0885   9.3167   0.8916   9.4863   1.8801   9.1638   1.6957   30.525   3.0796   30.044   2.8221 0.4805851 4.177088 
1 1 1  -27   19   18 o   28.446   1.9442   8.4771   0.7394   6.6755   1.6650   9.9164   1.3302   25.551   3.2583   31.341   2.1221 -5.790298 3.888418 
1 1 1  -27   19   19 o   44.076   1.6596   19.750   1.0287   17.959   2.1012   21.467   2.0152   42.074   2.4971   46.077   2.1868 -4.003117 3.319260 
1 1 1  -27   19   20 o   41.619   1.9646   17.754   1.1428   16.576   2.4392   18.791   2.1504   40.237   3.0310   43.001   2.5004 -2.764446 3.929275 
1 1 1  -27   19   21 o   41.119   1.8339   16.946   1.0393   19.480   2.4822   15.120   1.7879   43.642   2.8438   38.595   2.3162 5.047295 3.667705 
1 1 1  -27   19   22 o   54.778   1.6347   30.509   1.2218   30.327   2.8785   30.643   2.1228   54.505   2.6406   55.051   1.9280 -0.5465164 3.269495 
1 1 1  -27   19   23 f  112.330   1.7350  128.903   2.7294  125.611   5.8767  131.758   5.0964  110.805   2.6518  113.854   2.2381 -3.048714 3.470080 
1 1 1  -27   19   24 o   9.3185   3.0339  -1.1481   0.9169  -1.0813   2.0091  -1.2042   1.6865   9.8711   4.5118   8.7659   4.0574 1.105165 6.067825 
1 1 1  -27   19   25 o   23.190   3.0823   5.8978   0.9806   7.8428   2.0797   4.1626   1.8555   27.218   3.8206   19.162   4.8378 8.055271 6.164532 
1 1 1  -27   19   26 o   44.110   2.0723   20.179   1.2856   23.482   2.6849   17.145   2.4668   47.632   2.8184   40.589   3.0388 7.043392 4.144599 
1 1 1  -27   19   27 o   33.937   2.2476   12.080   1.0782   11.830   2.1750   12.325   2.1381   33.558   3.2406   34.315   3.1154 -0.7568474 4.495213 
1 1 1  -27   19   28 o   16.910   3.5732   2.4575   1.0844   6.9611   2.6726  -0.6175   1.8248   24.113   5.6372   9.7071   4.3923 14.40589 7.146368 
1 1 1  -27   19   29 o   25.180   2.9366   7.1165   1.0010   6.2546   2.1135   7.8920   1.9016   23.234   4.7127   27.126   3.5051 -3.892303 5.873278 
1 1 1  -27   19   30 o   19.204   4.1039   4.6391   1.2267   5.6525   2.5068   3.6680   2.4023   21.185   5.7640   17.224   5.8433 3.961256 8.207748 
1 1 1  -27   19   31 o   17.625   3.9357   3.8723   1.1377   4.8538   2.1688   2.7894   2.3931   19.770   5.3536   15.480   5.7704 4.289790 7.871384 
1 1 1  -27   19   32 o   20.201   3.8958   5.0737   1.1120   3.8676   1.8801   6.8198   2.7218   17.635   5.0632   22.767   5.9223 -5.131514 7.791606 
1 1 1  -27   19   33 o   28.758   3.1852   9.8303   1.2035   10.985   2.1873   8.4173   2.6757   31.632   3.4573   25.884   5.3505 5.748457 6.370314 
1 1 1  -27   20    1 o   78.027   1.5616   60.958   1.7082   64.681   3.7601   57.858   3.1304   80.173   2.3450   75.880   2.0627 4.292747 3.123106 
1 1 1  -27   20    2 o   52.008   1.5162   27.200   1.1143   28.619   2.2426   25.799   2.2149   53.362   2.1013   50.654   2.1863 2.707817 3.032363 
1 1 1  -27   20    3 o   87.394   1.5975   75.823   1.9465   87.927   4.4667   66.475   3.4499   93.465   2.3895   81.324   2.1211 12.14151 3.195091 
1 1 1  -27   20    4 o   83.311   1.4728   69.631   1.7325   74.425   3.6188   65.228   3.3239   86.053   2.1027   80.568   2.0628 5.484947 2.945554 
1 1 1  -27   20    5 o  126.294   1.7026  161.018   2.9663  156.884   6.7430  164.266   5.2961  124.734   2.7030  127.853   2.0712 -3.119560 3.405262 
1 1 1  -27   20    6 o   46.239   2.4289   21.196   1.4272   23.507   4.0028   19.916   2.2180   48.009   4.1688   44.469   2.4938 3.539955 4.857793 
1 1 1  -27   20    7 o   31.618   3.2909   11.270   0.9373   8.7214   3.4929   12.205   1.2810   28.368   6.3202   34.868   1.8370 -6.499901 6.581718 
1 1 1  -27   20    8 o   47.360   1.9036   23.423   1.0558   20.312   3.0904   25.037   1.6036   44.758   3.4524   49.962   1.6048 -5.203800 3.807165 
1 1 1  -27   20    9 o   99.980   2.0055   97.034   2.2146  111.114   7.6616   91.309   3.1150  104.559   3.6638   95.401   1.6326 9.157974 4.011039 
1 1 1  -27   20   10 o   68.609   1.7967   45.515   1.4256   53.072   4.6694   42.194   2.0521   72.366   3.2263   64.852   1.5821 7.513725 3.593322 
1 1 1  -27   20   11 o   50.755   2.0118   25.664   1.1664   27.095   3.7663   25.021   1.6896   51.586   3.6504   49.924   1.6922 1.662399 4.023575 
1 1 1  -27   20   12 o   26.824   3.7597   7.1264   0.9625   8.7368   3.9875   6.6140   1.2687   28.041   7.0996   25.606   2.4774 2.434971 7.519406 
1 1 1  -27   20   13 o   16.742   3.3221   2.9306   0.7920   3.2225   1.9507   2.7310   1.3332   17.462   5.2014   16.023   4.1342 1.439655 6.644219 
1 1 1  -27   20   14 o   92.360   2.4514   86.114   4.5281   86.114   4.5281  ?   ?    92.360   2.4514  ?   ?       ?      ? 
1 1 1  -27   20   15 o   15.949   3.4018   2.6402   0.8362   1.8002   2.1688   3.1672   1.3609   14.676   5.4888   17.223   4.0201 -2.547535 6.803566 
1 1 1  -27   20   16 o   47.281   1.6753   22.618   1.0741   22.432   2.5682   22.751   1.8463   47.033   2.7302   47.529   1.9422 -0.4967804 3.350581 
1 1 1  -27   20   17 o   27.121   2.0193   7.2873   0.7520   8.9948   1.8401   6.1071   1.2718   29.699   3.0979   24.544   2.5909 5.155767 4.038563 
1 1 1  -27   20   18 o   39.434   1.8138   15.775   1.0035   15.910   2.1688   15.658   1.8678   39.549   2.7419   39.318   2.3752 0.2314949 3.627653 
1 1 1  -27   20   19 o   39.120   1.7682   15.515   0.9713   15.910   2.1012   15.176   1.8063   39.543   2.6569   38.696   2.3340 0.8472786 3.536480 
1 1 1  -27   20   20 f   9.1323   2.9759  -1.9578   0.7959   0.8110   2.2088  -3.5174   1.2442   12.899   5.3116   5.3655   2.6851 7.533492 5.951727 
1 1 1  -27   20   21 o   38.007   2.1411   14.566   1.1309   18.945   2.6081   11.213   1.9968   42.960   3.0355   33.055   3.0205 9.905663 4.282229 
1 1 1  -27   20   22 f   13.703   3.5186   1.7317   0.8943   2.2518   1.7510   1.1889   1.8278   14.745   4.9887   12.661   4.9634 2.083674 7.037207 
1 1 1  -27   20   23 o   17.576   3.7175   3.2370   1.0756   5.5173   2.3316   1.2841   1.9968   22.035   5.3393   13.118   5.1742 8.916549 7.435088 
1 1 1  -27   20   24 o   51.142   1.5773   26.545   1.1119   27.430   2.5805   25.875   1.9538   51.771   2.4922   50.513   1.9340 1.257717 3.154583 
1 1 1  -27   20   25 o   10.866   3.0937   0.3203   0.7592  -0.8479   1.3179   1.9077   1.7910   7.8812   3.6239   13.852   5.0152 -5.970451 6.187472 
1 1 1  -27   20   26 o   47.920   1.9566   23.912   1.3016   22.493   2.8539   25.101   2.3931   46.412   3.0745   49.428   2.4208 -3.016376 3.913157 
1 1 1  -27   20   27 o   17.519   3.8608   3.5380   1.0564   2.9276   1.9599   4.2516   2.2917   16.088   5.2779   18.950   5.6363 -2.861486 7.721663 
1 1 1  -27   20   28 o   22.752   3.4138   5.9236   1.0298   6.5372   2.5068   5.4958   1.7480   23.338   5.4618   22.166   4.0969 1.171171 6.827579 
1 1 1  -27   20   29 o   18.567   3.4941   3.8958   1.1209   0.6236   2.1995   7.2960   2.2856   12.043   5.1464   25.092   4.7276 -13.04892 6.988245 
1 1 1  -27   20   30 o   13.714   3.5477   1.9303   0.8053   1.3148   1.2227   3.1181   2.3593   11.397   4.1421   16.030   5.7609 -4.632190 7.095384 
1 1 1  -27   20   31 o   24.410   3.6020   7.2495   1.2231   5.4251   2.5221   8.9672   2.3747   20.549   5.8530   28.270   4.1999 -7.721230 7.203946 
1 1 1  -27   20   32 o   11.697   3.6685   0.1337   1.1966   1.3609   2.6880  -0.8509   2.1565   13.393   5.7052   10.001   4.6133 3.392124 7.337019 
1 1 1  -27   20   33 o   10.586   4.7025   0.0000   0.0000  ?   ?    0.0768   2.0029  ?   ?    10.586   4.7025      ?      ? 
1 1 1  -27   21    1 o   14.774   3.1041   2.1542   0.7598   0.8202   1.5852   3.3823   1.4592   11.684   4.6097   17.864   4.1583 -6.179235 6.208157 
1 1 1  -27   21    2 o   9.9962   2.9848  -0.1746   0.7641  -1.2042   1.5360   0.8448   1.5206   8.4275   3.8898   11.565   4.5284 -3.137414 5.969676 
1 1 1  -27   21    3 o   25.558   2.6632   6.8071   0.9162   5.9935   1.9845   7.5049   1.7019   23.875   4.3142   27.241   3.1237 -3.366671 5.326359 
1 1 1  -27   21    4 o   68.272   1.4922   46.823   1.4393   47.985   2.9737   45.733   2.7894   69.085   2.1522   67.458   2.0675 1.626488 2.984366 
1 1 1  -27   21    5 o   38.450   1.7921   14.925   0.9629   14.558   2.0951   15.237   1.7818   37.986   2.7577   38.915   2.2893 -0.9292412 3.584127 
1 1 1  -27   21    6 f  106.566   2.0303  108.205   2.2900  130.526   8.4849   99.954   3.1365  113.302   3.7444   99.830   1.5709 13.47237 4.060547 
1 1 1  -27   21    7 o   78.164   2.0526   62.922   2.0115   57.406   5.4129   66.183   3.2010   75.169   3.6005   81.159   1.9721 -5.989647 4.105158 
1 1 1  -27   21    8 o   60.870   1.9467   35.516   1.2411   41.951   4.6295   33.159   1.6957   64.237   3.6035   57.504   1.4745 6.733036 3.893451 
1 1 1  -27   21    9 o   49.611   2.1552   21.724   1.0719   32.588   4.5005   18.328   1.4070   56.488   3.9836   42.733   1.6462 13.75507 4.310311 
1 1 1  -27   21   10 o   85.936   1.8040   71.537   1.8003   83.184   5.8583   66.371   2.5989   90.548   3.2349   81.324   1.5979 9.224182 3.608034 
1 1 1  -27   21   11 o   79.521   2.2466   62.590   1.8670   67.839   6.7953   60.601   2.5743   81.349   4.1766   77.693   1.6567 3.655449 4.493201 
1 1 1  -27   21   12 o   79.521   1.9925   62.202   1.8128   68.976   5.9290   59.219   2.6112   82.255   3.6040   76.788   1.7003 5.467415 3.984941 
1 1 1  -27   21   13 o   68.629   1.4457   47.204   1.3920   50.286   3.0566   44.627   2.5559   70.649   2.1633   66.608   1.9186 4.041000 2.891491 
1 1 1  -27   21   14 o   13.826   3.4092   1.7053   0.8267   0.8079   2.1842   2.2518   1.3302   13.026   5.3091   14.626   4.2784 -1.599578 6.818458 
1 1 1  -27   21   15 o   23.213   2.6217   5.6492   0.7938   5.3852   1.9108   5.8368   1.3578   22.447   4.4134   23.980   2.8312 -1.532547 5.243461 
1 1 1  -27   21   16 o   56.043   1.6385   31.658   1.2307   32.244   3.0474   31.261   2.0644   56.368   2.7031   55.718   1.8525 0.6501312 3.277017 
1 1 1  -27   21   17 o   34.439   2.1571   11.952   0.9948   12.955   2.5129   11.296   1.6466   35.496   3.5397   33.382   2.4663 2.114365 4.314173 
1 1 1  -27   21   18 o   12.437   3.3994   1.1128   0.8575   0.6881   1.8555   1.4776   1.5944   11.961   4.8872   12.913   4.7264 -0.9525261 6.798756 
1 1 1  -27   21   19 o   31.790   2.0525   10.079   0.8969   14.242   2.1320   7.0564   1.5483   37.326   2.8559   26.255   2.9486 11.07109 4.104927 
1 1 1  -27   21   20 o   29.864   2.3734   9.0162   0.9594   10.356   2.4023   8.1254   1.5974   31.540   3.8083   28.187   2.8336 3.353306 4.746839 
1 1 1  -27   21   21 o   10.357   3.1573   0.0726   0.7979   0.2918   1.9937  -0.0737   1.3302   11.590   4.9246   9.1248   3.9527 2.465273 6.314684 
1 1 1  -27   21   22 o   23.773   2.8229   6.0545   0.9078   8.1285   1.9415   4.2332   1.7050   27.957   3.4723   19.589   4.4517 8.367220 5.645745 
1 1 1  -27   21   23 o   70.532   1.7714   50.967   1.7617   46.919   3.5420   54.973   3.5051   67.668   2.6172   73.395   2.3879 -5.726601 3.542815 
1 1 1  -27   21   24 o   16.821   3.5004   3.1643   0.8975   2.4545   1.7172   3.9414   1.8801   15.034   4.9404   18.608   4.9601 -3.573459 7.000701 
1 1 1  -27   21   25 o   39.265   2.1442   16.054   1.1856   15.784   2.4852   16.300   2.2671   38.863   3.1974   39.666   2.8578 -0.8026161 4.288418 
1 1 1  -27   21   26 o   16.153   3.6793   2.9678   0.9560   2.7371   1.8893   3.2041   1.9354   15.623   5.1819   16.683   5.2245 -1.060328 7.358523 
1 1 1  -27   21   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   21   28 o   17.874   3.7971   3.8435   1.0348   3.9905   1.8586   3.6587   2.3347   18.361   4.9487   17.387   5.7605 0.9739742 7.594234 
1 1 1  -27   21   29 o   17.723   3.2918   3.1091   1.0858  -0.7619   2.0275   7.5725   2.3378   9.9604   4.5447   25.485   4.7634 -15.52424 6.583618 
1 1 1  -27   21   30 o   27.683   3.0178   8.5714   1.1706   7.2991   2.1197   10.141   2.6143   25.494   4.1573   29.873   4.3756 -4.379501 6.035661 
1 1 1  -27   21   31 o   38.856   2.3269   16.315   1.2744   15.928   2.4207   16.745   2.6911   38.498   3.1440   39.214   3.4313 -0.7155075 4.653849 
1 1 1  -27   21   32 o   16.870   4.2545   3.7141   1.2977   4.3561   2.5590   3.0536   2.6327   18.023   6.0308   15.716   6.0027 2.307743 8.508985 
1 1 1  -27   22    1 o   93.492   1.5099   87.967   1.9817   87.254   4.2486   88.590   3.7140   93.098   2.2818   93.886   1.9780 -0.7880173 3.019735 
1 1 1  -27   22    2 o   57.106   1.4950   32.582   1.1905   35.033   2.6911   30.637   2.1350   58.994   2.2808   55.219   1.9332 3.774139 2.989902 
1 1 1  -27   22    3 o   33.549   2.3218   12.269   0.9746   7.9411   2.2917   15.471   1.6957   27.882   4.1096   39.216   2.1620 -11.33393 4.643611 
1 1 1  -27   22    4 o   94.416   1.6247   89.769   2.1638   99.514   4.4329   80.477   4.2271   99.442   2.2289   89.390   2.3644 10.05138 3.249350 
1 1 1  -27   22    5 o   62.064   1.5475   38.780   1.3550   35.027   2.6604   42.676   2.7617   58.990   2.2549   65.138   2.1199 -6.148102 3.094959 
1 1 1  -27   22    6 o   77.614   1.9786   60.118   1.7445   62.881   5.6586   58.887   2.5221   78.627   3.5984   76.601   1.6463 2.025948 3.957115 
1 1 1  -27   22    7 o   46.458   1.9971   22.406   1.0887   20.103   3.2133   23.587   1.6466   44.444   3.6150   48.472   1.6985 -4.027023 3.994114 
1 1 1  -27   22    8 o   57.063   2.0374   31.441   1.2337   36.591   4.5066   29.500   1.6988   59.904   3.7616   54.222   1.5665 5.681721 4.074731 
1 1 1  -27   22    9 o   90.225   2.4107   78.822   2.0709   91.072   8.5678   74.917   2.7310   94.050   4.5549   86.401   1.5804 7.649078 4.821324 
1 1 1  -27   22   10 o   74.377   1.9254   54.447   1.5772   59.713   5.4036   52.276   2.2272   76.578   3.5282   72.176   1.5429 4.401497 3.850813 
1 1 1  -27   22   11 o   54.159   2.0803   27.283   1.2002   35.899   4.5189   24.167   1.6343   59.262   3.8127   49.057   1.6657 10.20530 4.160659 
1 1 1  -27   22   12 o   69.848   2.2708   43.436   1.5367   63.775   6.6693   37.346   1.9968   78.717   4.2362   60.979   1.6373 17.73859 4.541638 
1 1 1  -27   22   13 o   24.307   2.1538   5.8308   0.7165   7.3206   1.7756   4.8230   1.2012   26.798   3.3130   21.816   2.7529 4.982019 4.307513 
1 1 1  -27   22   14 o   47.905   1.5546   22.896   1.0167   24.886   2.4607   21.495   1.7326   49.600   2.4805   46.210   1.8747 3.389946 3.109265 
1 1 1  -27   22   15 o   19.316   2.8629   3.9439   0.7471   3.7970   1.7633   4.0520   1.2964   18.714   4.7111   19.918   3.2543 -1.204367 5.725848 
1 1 1  -27   22   16 o   54.858   1.7105   30.382   1.2691   31.110   3.0843   29.872   2.1565   55.299   2.7887   54.418   1.9815 0.8814163 3.420995 
1 1 1  -27   22   17 o   61.083   1.6215   36.523   1.3265   44.753   3.4621   31.411   2.1504   66.365   2.6084   55.801   1.9269 10.56397 3.242936 
1 1 1  -27   22   18 o   23.345   2.5869   5.5089   0.7992   8.6323   1.9814   3.3976   1.3394   28.934   3.4241   17.757   3.8786 11.17717 5.173762 
1 1 1  -27   22   19 o   7.8679   2.5860  -1.6486   0.6644   0.1567   1.6374  -2.8815   1.1182   10.468   4.4558   5.2673   2.6260 5.201199 5.172081 
1 1 1  -27   22   20 o   8.7279   2.8284  -0.8776   0.7611  -1.1704   1.8493  -0.6728   1.2933   9.3631   4.3001   8.0926   3.6756 1.270572 5.656881 
1 1 1  -27   22   21 o   22.967   3.1954   6.1785   0.9141   3.9813   2.3808   7.5479   1.4838   18.786   5.7770   27.148   2.7328 -8.361290 6.390763 
1 1 1  -27   22   22 o   33.614   1.9750   11.753   0.9200   9.2375   1.8555   14.226   1.8248   29.896   3.1032   37.332   2.4440 -7.435486 3.950034 
1 1 1  -27   22   23 o   48.436   1.9115   24.000   1.2826   25.160   2.9430   23.104   2.2733   49.323   2.9834   47.548   2.3905 1.775219 3.822944 
1 1 1  -27   22   24 o   18.151   3.7751   3.7975   1.0325   3.9260   2.1074   3.6741   2.0244   18.423   5.3838   17.878   5.2933 0.5450687 7.550165 
1 1 1  -27   22   25 o   18.354   3.9260   3.9250   1.0841   3.9721   2.6450   3.8922   1.8371   18.331   6.1313   18.377   4.9051 -0.4548073E-01 7.851928 
1 1 1  -27   22   26 o   10.860   3.2928   0.2199   0.9003   0.6973   1.9476  -0.1905   1.6742   11.850   4.9419   9.8710   4.3529 1.978656 6.585564 
1 1 1  -27   22   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   22   28 o   32.341   2.5535   11.475   1.1259   13.176   2.0890   9.4863   2.4422   35.380   2.9522   29.303   4.1673 6.077341 5.107000 
1 1 1  -27   22   29 o   9.1968   3.0239  -1.1275   0.9505  -1.2104   1.9354  -1.0476   1.8678   9.2049   4.2934   9.1886   4.2595 0.1633263E-01 6.047854 
1 1 1  -27   22   30 o   33.627   2.8436   12.648   1.3303   14.549   2.6020   10.660   2.7218   36.599   3.5547   30.654   4.4395 5.944534 5.687279 
1 1 1  -27   22   31 o   14.823   3.0939   1.6123   0.9435   5.6893   2.0459  -1.8770   1.7510   21.624   4.8507   8.0206   3.8417 13.60376 6.187735 
1 1 1  -27   22   32 o   25.550   5.3918   0.0000   0.0000  ?   ?    8.2729   2.6696  ?   ?    25.550   5.3918      ?      ? 
1 1 1  -27   23    1 o   51.623   1.6450   26.820   1.1807   27.147   2.6511   26.557   2.1289   51.867   2.5557   51.380   2.0717 0.4867554 3.289942 
1 1 1  -27   23    2 f   55.091   1.5303   30.186   1.1770   38.074   2.6419   23.848   2.1228   61.508   2.1476   48.674   2.1806 12.83384 3.060603 
1 1 1  -27   23    3 o   58.236   1.5891   34.166   1.3079   32.800   2.6173   35.531   2.6143   57.063   2.2934   59.409   2.2002 -2.345257 3.178148 
1 1 1  -27   23    4 o   34.633   2.1618   12.863   0.9726   8.0118   2.0828   17.114   1.8248   28.037   3.7144   41.229   2.2130 -13.19173 4.323634 
1 1 1  -27   23    5 o   51.407   2.1926   27.631   1.0761   25.061   4.1226   28.539   1.4561   49.462   4.1674   53.352   1.3646 -3.889648 4.385161 
1 1 1  -27   23    6 o   62.539   2.0565   36.015   1.2554   47.564   5.2531   32.388   1.6497   68.253   3.8483   56.826   1.4515 11.42723 4.112921 
1 1 1  -27   23    7 f  118.103   2.2729  137.370   2.8273  151.591   10.248  131.952   3.9045  121.575   4.2147  114.631   1.7031 6.944504 4.545834 
1 1 1  -27   23    8 o  135.558   2.1668  181.228   3.4903  201.895   10.850  171.427   5.1456  140.558   3.8597  130.558   1.9706 10.00006 4.333693 
1 1 1  -27   23    9 o   31.837   2.4126   10.445   0.8704   9.9563   2.7433   10.672   1.2749   31.099   4.4106   32.574   1.9569 -1.474745 4.825187 
1 1 1  -27   23   10 o   51.920   2.0793   26.831   1.1865   28.588   4.0366   26.100   1.6804   52.862   3.8181   50.979   1.6481 1.883514 4.158593 
1 1 1  -27   23   11 o   51.442   2.0797   26.618   1.2042   27.464   3.9322   26.244   1.7357   51.780   3.7970   51.105   1.6982 0.6749573 4.159443 
1 1 1  -27   23   12 o   47.823   2.1622   21.061   1.1170   29.058   4.1841   18.149   1.5237   53.167   3.9348   42.479   1.7935 10.68806 4.324303 
1 1 1  -27   23   13 o   46.194   1.7680   21.150   1.0232   23.203   2.9276   20.048   1.5729   47.745   3.0659   44.643   1.7616 3.101418 3.535944 
1 1 1  -27   23   14 o   16.288   2.9127   2.7173   0.7097   4.6295   1.6159   1.2196   1.2657   20.856   4.0172   11.720   4.2187 9.135621 5.825457 
1 1 1  -27   23   15 o   23.244   2.7214   6.0502   0.8059   3.5912   1.7510   8.1469   1.4930   18.163   4.7621   28.324   2.6355 -10.16148 5.442714 
1 1 1  -27   23   16 o   38.921   1.9125   15.165   0.9847   16.607   2.5590   14.263   1.6005   40.275   3.1769   37.566   2.1303 2.709072 3.824970 
1 1 1  -27   23   17 o   13.113   3.1173   1.2556   0.8236  -1.0568   2.0244   2.8416   1.3885   10.043   4.5714   16.184   4.2394 -6.140429 6.234590 
1 1 1  -27   23   18 o   13.358   3.1491   1.6954   0.6610   2.6849   1.7480   1.0936   1.0629   15.816   4.9676   10.900   3.8718 4.916548 6.298208 
1 1 1  -27   23   19 o   51.653   1.6482   26.925   1.1935   29.510   2.6450   24.800   2.1750   53.853   2.4557   49.454   2.1990 4.399391 3.296402 
1 1 1  -27   23   20 o   21.069   3.1448   5.2096   0.9111   2.5651   2.1658   7.1301   1.5729   15.804   5.5353   26.333   2.9865 -10.52897 6.289585 
1 1 1  -27   23   21 o   13.562   3.6493   1.5220   0.9146   2.3593   2.3685   0.9953   1.4899   15.584   5.7543   11.539   4.4898 4.044759 7.298618 
1 1 1  -27   23   22 o   16.111   3.5054   2.8712   0.8744   2.8969   1.8340   2.8477   1.6712   16.187   5.0892   16.035   4.8220 0.1516190 7.010825 
1 1 1  -27   23   23 o   19.098   3.5864   4.1376   0.9865   5.1241   2.1473   3.2993   1.8248   21.133   5.1259   17.063   5.0173 4.069443 7.172740 
1 1 1  -27   23   24 o   14.191   3.5632   2.0174   0.9226   1.2349   1.8924   2.7617   1.8002   12.667   5.0242   15.714   5.0539 -3.046546 7.126330 
1 1 1  -27   23   25 o   42.604   2.1037   18.887   1.2651   19.989   2.6573   17.885   2.4146   43.753   3.0367   41.456   2.9122 2.296406 4.207451 
1 1 1  -27   23   26 o   18.912   3.5043   4.1699   0.9456   4.3807   1.7234   3.9137   2.0951   19.619   4.4875   18.205   5.3835 1.413792 7.008537 
1 1 1  -27   23   27 o   17.465   3.9324   3.6197   1.1040   4.7985   2.4023   2.6173   2.0429   19.709   5.7445   15.222   5.3716 4.487562 7.864705 
1 1 1  -27   23   28 o   28.394   2.8085   8.8789   1.0927   9.0194   1.9354   8.6968   2.5098   29.033   3.3331   27.756   4.5212 1.276779 5.617017 
1 1 1  -27   23   29 o   13.806   3.7309   1.4413   1.1240  -0.7096   2.0982   3.9229   2.4207   10.094   4.6123   17.518   5.8656 -7.424335 7.461846 
1 1 1  -27   23   30 o   29.598   3.2197   10.041   1.3307   10.893   2.9829   9.3542   2.4023   30.409   4.9046   28.786   4.1726 1.622808 6.439412 
1 1 1  -27   23   31 o   45.976   2.1791   22.806   1.4053   23.989   2.6819   21.504   2.9522   47.493   2.8234   44.460   3.3201 3.032894 4.358276 
1 1 1  -27   23   32 o   6.7678   3.3796   0.0000   0.0000  ?   ?   -4.3684   1.8893  ?   ?    6.7678   3.3796      ?      ? 
1 1 1  -27   24    1 o  122.551   1.7504  151.607   3.0315  148.694   6.1501  154.439   5.9781  121.364   2.5338  123.739   2.4156 -2.375320 3.500730 
1 1 1  -27   24    2 o   78.942   1.4949   62.281   1.6425   67.099   3.7417   58.512   2.9276   81.598   2.2928   76.287   1.9188 5.311607 2.989748 
1 1 1  -27   24    3 o   69.873   1.4859   49.494   1.4523   41.238   2.9092   57.723   2.9000   63.974   2.2737   75.772   1.9136 -11.79733 2.971816 
1 1 1  -27   24    4 o   87.938   1.5838   77.761   1.9640   81.165   4.1564   74.711   3.7233   89.737   2.3159   86.139   2.1612 3.598183 3.167653 
1 1 1  -27   24    5 o   72.616   1.8138   52.569   1.5150   55.133   4.8384   51.401   2.2057   73.663   3.2841   71.568   1.5410 2.095215 3.627692 
1 1 1  -27   24    6 o   11.070   3.1987  -0.1705   0.7783  -4.9367   3.3178   1.2902   1.0168   10.650   5.1453   11.490   3.8016 -0.8401117 6.397339 
1 1 1  -27   24    7 o   15.286   4.0253   1.7041   0.8292   3.5482   3.5236   1.1366   1.0844   19.409   7.0338   11.162   3.9162 8.246154 8.050517 
1 1 1  -27   24    8 f   71.911   1.9265   50.215   1.5543   58.015   5.2808   46.962   2.2026   75.435   3.5002   68.387   1.6104 7.047272 3.852915 
1 1 1  -27   24    9 o   65.193   2.0697   41.589   1.3044   46.347   5.2500   40.016   1.7357   67.227   3.9047   63.158   1.3741 4.068768 4.139415 
1 1 1  -27   24   10 f   48.535   2.2346   24.788   1.1019   22.161   3.8984   25.823   1.5360   46.357   4.2048   50.714   1.5144 -4.357265 4.469162 
1 1 1  -27   24   11 o   18.456   4.1802   2.6197   1.3570   7.2376   3.4222  -0.4147   2.2487   25.410   6.6551   11.502   5.0603 13.90747 8.360475 
1 1 1  -27   24   12 o   46.386   1.4986   21.499   0.8902   22.518   2.4238   20.908   1.4070   47.152   2.5702   45.620   1.5420 1.531898 2.997295 
1 1 1  -27   24   13 o   19.759   2.8694   3.9165   0.7126   5.3975   2.0244   3.1119   1.0998   22.346   4.6804   17.172   3.3207 5.173477 5.738802 
1 1 1  -27   24   14 f   14.527   3.1958   1.6889   0.6662   4.4237   2.1535   0.4639   0.9646   20.044   5.2929   9.0100   3.5829 11.03406 6.391506 
1 1 1  -27   24   15 o   33.028   1.8549   10.610   0.8190   13.796   2.1719   8.6815   1.3148   36.766   2.9537   29.290   2.2445 7.475580 3.709705 
1 1 1  -27   24   16 o   17.765   3.1985   3.3867   0.7757   3.7571   1.9384   3.1396   1.2933   18.461   5.0891   17.069   3.8761 1.392458 6.397076 
1 1 1  -27   24   17 o   25.466   2.6000   6.4197   0.8754   8.3743   2.3777   5.2808   1.3855   28.246   4.2090   22.685   3.0537 5.560278 5.200050 
1 1 1  -27   24   18 o   18.913   3.3990   3.9040   0.8628   3.2932   2.5098   4.2240   1.3148   17.578   5.9726   20.248   3.2468 -2.670279 6.798063 
1 1 1  -27   24   19 o   19.691   3.1736   4.2714   0.8574   4.1288   1.8893   4.3899   1.5698   19.252   4.8945   20.131   4.0412 -0.8795776 6.347241 
1 1 1  -27   24   20 o   10.453   3.0978   0.3108   0.7070   1.1244   1.9139  -0.1659   1.1213   12.694   5.0471   8.2118   3.5932 4.482571 6.195530 
1 1 1  -27   24   21 o   21.206   3.5518   5.0278   1.0126   5.2439   2.5068   4.8814   1.6988   21.279   5.7526   21.133   4.1677 0.1453457 7.103662 
1 1 1  -27   24   22 o   12.202   3.4209   1.0375   0.8878   0.5806   1.7725   1.4961   1.7787   11.372   4.7267   13.032   4.9467 -1.660397 6.841868 
1 1 1  -27   24   23 o   11.354   3.4005   0.3086   0.9646  -0.3994   1.9415   1.0076   1.9169   10.369   4.6168   12.339   4.9940 -1.969465 6.801065 
1 1 1  -27   24   24 o   18.467   3.0988   3.8359   0.8901   6.0580   1.7664   1.5790   1.7940   23.841   3.7046   13.094   4.9686 10.74727 6.197633 
1 1 1  -27   24   25 f   29.893   2.7177   9.5157   1.1434   10.804   2.4699   8.4050   2.1289   31.743   3.8904   28.043   3.7957 3.700026 5.435358 
1 1 1  -27   24   26 f   23.767   3.1066   6.3441   1.0204   7.1301   2.0767   5.5849   2.0060   25.549   4.0641   21.984   4.6996 3.564501 6.213142 
1 1 1  -27   24   27 o   21.976   3.9524   6.0153   1.2382   5.0258   2.8539   6.7738   2.1873   19.765   6.3640   24.187   4.6890 -4.421349 7.904838 
1 1 1  -27   24   28 o   11.056   3.3807   0.3789   0.9588   0.1597   1.7572   0.6420   2.1105   10.348   4.5132   11.764   5.0345 -1.416229 6.761315 
1 1 1  -27   24   29 o   16.097   3.8734   2.9266   1.1096   1.2749   2.0398   4.8968   2.4330   12.598   5.1319   19.597   5.8031 -6.999648 7.746784 
1 1 1  -27   24   30 o   20.919   4.0264   5.7516   1.2589   4.3991   2.6051   7.0164   2.4361   18.124   6.0849   23.714   5.2745 -5.590178 8.052711 
1 1 1  -27   24   31 o   7.1014   3.5484   0.0000   0.0000  ?   ?   -4.8968   2.0982  ?   ?    7.1014   3.5484      ?      ? 
1 1 1  -27   25    1 o   56.899   1.4433   32.567   1.1387   32.827   2.5774   32.360   2.0398   57.059   2.2585   56.738   1.7976 0.3218269 2.886559 
1 1 1  -27   25    2 o   75.150   1.4791   56.311   1.5350   61.360   3.6004   52.559   2.6757   78.000   2.3079   72.299   1.8504 5.700920 2.958162 
1 1 1  -27   25    3 o   69.157   1.5736   48.390   1.5248   45.619   3.2348   50.860   2.8846   67.231   2.4057   71.082   2.0291 -3.851082 3.147163 
1 1 1  -27   25    4 o   56.388   2.0713   31.046   1.4468   36.452   4.2977   28.302   2.1811   59.757   3.5960   53.020   2.0569 6.737480 4.142696 
1 1 1  -27   25    5 o   51.622   2.3946   27.107   1.0888   27.209   4.7094   27.077   1.4162   51.287   4.5912   51.956   1.3629 -0.6692238 4.789181 
1 1 1  -27   25    6 o   72.197   1.7674   50.039   1.3804   59.314   4.9521   46.455   1.9139   76.348   3.2431   68.045   1.4063 8.302505 3.534871 
1 1 1  -27   25    7 o   97.640   2.2429   92.444   2.2393  107.548   8.5402   87.076   3.0351  102.178   4.1791   93.101   1.6300 9.076378 4.485708 
1 1 1  -27   25    8 o   67.135   2.2523   44.459   1.4293   48.854   5.8706   43.045   1.8893   68.784   4.2674   65.487   1.4425 3.297218 4.504615 
1 1 1  -27   25    9 o   25.556   3.1851   7.3190   0.8316   5.8890   2.8017   7.9227   1.1827   23.080   6.0108   28.032   2.1096 -4.952087 6.370218 
1 1 1  -27   25   10 o   36.489   2.7918   12.865   0.9626   15.526   4.0520   12.036   1.2626   38.395   5.2767   34.583   1.8254 3.811527 5.583559 
1 1 1  -27   25   11 o   50.617   2.0266   24.725   1.0960   29.331   3.9875   22.979   1.5114   53.418   3.7323   47.816   1.5804 5.601349 4.053161 
1 1 1  -27   25   12 o   10.217   2.6981   0.3727   0.6185  -1.1643   1.3701   1.6374   1.1274   7.8039   3.6293   12.629   3.9933 -4.825199 5.396108 
1 1 1  -27   25   13 o   21.921   2.4051   4.8472   0.7115   6.6017   1.7203   3.6096   1.2134   25.363   3.3914   18.480   3.4113 6.882751 4.810298 
1 1 1  -27   25   14 o   7.8639   2.5876  -0.8023   0.5933  -0.9032   1.7295  -0.7496   0.9032   9.3392   4.2441   6.3886   2.9617 2.950535 5.175292 
1 1 1  -27   25   15 o   27.342   2.1270   7.2955   0.7651   9.4464   2.0982   6.0611   1.2042   30.260   3.4669   24.425   2.4652 5.835449 4.253998 
1 1 1  -27   25   16 o   24.296   2.6934   5.9898   0.8676   9.2897   2.1535   3.7632   1.4531   29.941   3.5962   18.650   4.0107 11.29120 5.386824 
1 1 1  -27   25   17 o   15.638   3.1509   2.5072   0.7073   3.8339   1.8094   1.6558   1.1612   18.623   4.8214   12.654   4.0580 5.969070 6.301824 
1 1 1  -27   25   18 o   28.185   2.3450   8.0121   0.9019   9.6307   2.2364   6.9181   1.5114   30.405   3.6777   25.965   2.9105 4.440065 4.690035 
1 1 1  -27   25   19 o   23.447   2.6452   5.9808   0.8209   3.9414   1.6282   8.0548   1.6558   18.916   4.3855   27.979   2.9590 -9.063065 5.290415 
1 1 1  -27   25   20 o   13.745   3.2324   1.9309   0.7363   2.5436   1.6128   1.4162   1.3548   15.279   4.7662   12.212   4.3678 3.066920 6.464856 
1 1 1  -27   25   21 o   40.089   2.0428   16.535   1.0823   16.859   2.7494   16.325   1.7848   40.157   3.4233   40.020   2.2299 0.1377792 4.085557 
1 1 1  -27   25   22 o   14.981   3.3707   2.4536   0.8177   1.9231   1.8033   2.8938   1.4961   13.895   5.0322   16.068   4.4860 -2.172671 6.741469 
1 1 1  -27   25   23 o   16.000   3.6651   2.8514   0.9238   2.9860   2.2641   2.7587   1.5606   16.353   5.6660   15.648   4.6505 0.7056627 7.330156 
1 1 1  -27   25   24 o   10.598   2.9753  -0.2781   0.7845   2.2395   1.7265  -2.3747   1.4377   14.424   4.9526   6.7721   3.2988 7.652080 5.950655 
1 1 1  -27   25   25 o   38.964   2.1840   15.798   1.1893   17.732   2.6849   14.260   2.1350   40.968   3.2769   36.960   2.8883 4.007252 4.368084 
1 1 1  -27   25   26 o   39.345   2.3520   16.515   1.2964   16.162   2.7832   16.822   2.4269   38.750   3.5912   39.939   3.0382 -1.188366 4.704028 
1 1 1  -27   25   27 o   8.8131   2.9156  -1.3003   0.8950  -1.9323   2.1043  -0.8325   1.5575   9.0587   4.2992   8.5675   3.9395 0.4912004 5.831186 
1 1 1  -27   25   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   25   29 o   25.123   3.3239   7.8215   1.0996   10.307   2.0214   4.8568   2.4115   30.899   3.2709   19.346   5.7874 11.55302 6.647749 
1 1 1  -27   25   30 o   19.424   4.0508   4.9644   1.2109   5.8767   2.3900   4.0274   2.4545   21.370   5.5452   17.478   5.9064 3.892813 8.101563 
1 1 1  -27   25   31 o   13.730   5.7086   0.0000   0.0000  ?   ?    1.8770   2.5866  ?   ?    13.730   5.7086      ?      ? 
1 1 1  -27   26    1 o   54.774   1.5618   30.164   1.1922   31.341   2.6757   29.218   2.1504   55.691   2.4023   53.858   1.9963 1.832325 3.123530 
1 1 1  -27   26    2 o   95.308   1.5858   91.645   2.1296   92.000   4.4851   91.324   4.0550   95.442   2.3497   95.174   2.1303 0.2675247 3.171618 
1 1 1  -27   26    3 o   43.496   1.6150   19.273   0.9715   17.504   2.1320   20.754   1.7848   41.593   2.5629   45.399   1.9657 -3.806641 3.229950 
1 1 1  -27   26    4 o   42.942   2.3445   16.012   0.9195   24.938   4.3315   13.606   1.1674   49.081   4.4126   36.802   1.5860 12.27836 4.688999 
1 1 1  -27   26    5 o   32.966   3.3251   12.340   0.8930   9.8734   3.7355   13.114   1.1735   29.806   6.4488   36.127   1.6241 -6.320791 6.650205 
1 1 1  -27   26    6 o   62.839   1.9761   39.295   1.3446   41.960   4.6633   38.216   1.8893   63.994   3.6435   61.685   1.5314 2.309109 3.952288 
1 1 1  -27   26    7 o   18.908   3.2111   4.2894   0.7625   0.4424   2.9952   5.6033   1.0230   14.249   6.0444   23.567   2.1704 -9.317639 6.422268 
1 1 1  -27   26    8 o   22.936   3.9428   4.5223   0.8197   8.4388   4.1257   3.5512   1.0230   27.161   7.3967   18.710   2.7338 8.451246 7.885684 
1 1 1  -27   26    9 o   18.619   4.1423   2.5996   0.8190   7.5479   3.9659   1.3117   1.0322   25.698   7.3460   11.540   3.8302 14.15740 8.284565 
1 1 1  -27   26   10 o   44.649   2.4787   19.175   1.0189   23.114   4.4206   17.996   1.3240   46.987   4.7041   42.312   1.5646 4.675461 4.957429 
1 1 1  -27   26   11 o   56.418   2.5304   33.187   1.4600   31.694   5.2163   33.767   2.0275   54.926   4.7485   57.911   1.7505 -2.985378 5.060860 
1 1 1  -27   26   12 o   19.910   2.7772   3.9862   0.6918   5.0319   1.9814   3.4253   1.0629   21.491   4.7374   18.329   2.8995 3.161869 5.554319 
1 1 1  -27   26   13 o   15.127   3.0300   2.4308   0.6515   2.0982   1.7940   2.6204   1.0230   14.570   5.0442   15.683   3.3587 -1.112944 6.060081 
1 1 1  -27   26   14 o   24.643   2.1026   5.9819   0.6967   7.6308   1.8155   4.9551   1.1305   27.220   3.3350   22.066   2.5616 5.153439 4.205251 
1 1 1  -27   26   15 o   28.630   2.4763   8.6677   0.8783   7.7875   2.3808   9.1822   1.3916   27.184   4.3791   30.077   2.3134 -2.893196 4.952601 
1 1 1  -27   26   16 o   41.539   1.8904   17.158   1.0393   19.860   2.7402   15.507   1.6742   43.956   3.1170   39.123   2.1397 4.832661 3.780778 
1 1 1  -27   26   17 o   34.269   1.8250   11.835   0.8473   12.899   2.0890   11.108   1.4254   35.444   2.9468   33.093   2.1536 2.350842 3.649908 
1 1 1  -27   26   18 o   20.372   3.5622   4.6636   0.9853   4.3407   2.5098   4.8722   1.6220   19.511   5.9178   21.232   3.9670 -1.720570 7.124414 
1 1 1  -27   26   19 o   23.593   3.4781   6.2097   1.0584   5.7723   2.7587   6.4819   1.7172   22.237   6.0450   24.948   3.4417 -2.710403 6.956115 
1 1 1  -27   26   20 o   31.217   2.0876   9.8303   0.8971   12.058   2.1750   8.2667   1.5268   34.070   3.1919   28.364   2.6914 5.706280 4.175176 
1 1 1  -27   26   21 o   39.126   1.9538   15.612   1.0457   17.114   2.5190   14.546   1.7879   40.555   3.1057   37.696   2.3715 2.859097 3.907575 
1 1 1  -27   26   22 o   15.995   3.2844   2.7861   0.8750   1.0568   1.8186   4.3899   1.6865   12.209   4.8960   19.781   4.3793 -7.572099 6.568813 
1 1 1  -27   26   23 o   20.186   3.7625   4.7742   1.0593   4.6541   2.6604   4.8538   1.7603   19.599   6.1230   20.773   4.3742 -1.174698 7.524971 
1 1 1  -27   26   24 o   28.195   2.5287   8.4744   1.0021   8.0333   2.0890   8.8811   1.9261   27.371   3.8160   29.018   3.3188 -1.647512 5.057353 
1 1 1  -27   26   25 o   22.738   3.9119   6.2518   1.2261   6.4020   2.8416   6.1379   2.1565   22.531   6.1399   22.946   4.8491 -0.4146042 7.823782 
1 1 1  -27   26   26 o   14.244   3.3756   1.7429   0.9022   4.4636   2.1105  -0.2888   1.5759   19.163   5.3209   9.3242   4.1552 9.839108 6.751117 
1 1 1  -27   26   27 o   23.814   3.6867   6.9497   1.2343   5.5757   2.5559   8.2330   2.3869   20.754   5.8859   26.873   4.4411 -6.118876 7.373445 
1 1 1  -27   26   28 o   8.0717   2.6541  -1.5909   0.7825  -0.0215   1.5145  -3.2686   1.6189   9.4726   4.1602   6.6709   3.2968 2.801702 5.308143 
1 1 1  -27   26   29 o   13.246   3.5031   1.4510   0.8880  -0.0983   1.4377   3.9537   2.3224   9.0610   4.0097   17.431   5.7453 -8.370518 7.006178 
1 1 1  -27   26   30 o   26.267   4.2336   0.0000   0.0000  ?   ?    7.9258   2.2241  ?   ?    26.267   4.2336      ?      ? 
1 1 1  -27   27    1 o   39.750   1.8252   16.001   0.9939   16.057   2.3255   15.959   1.7357   39.737   2.9261   39.762   2.1826 -0.2497101E-01 3.650424 
1 1 1  -27   27    2 o   25.930   2.2750   6.7268   0.8195   8.4081   1.9169   5.4712   1.4316   28.685   3.3413   23.176   3.0885 5.509706 4.550080 
1 1 1  -27   27    3 o   16.642   3.8191   2.6813   0.9581   1.3763   3.3085   3.2133   1.3486   15.952   6.5234   17.331   3.9734 -1.379125 7.638241 
1 1 1  -27   27    4 f   55.098   1.8954   30.054   1.0976   32.520   3.9659   29.110   1.5176   56.347   3.5192   53.849   1.4091 2.497528 3.790848 
1 1 1  -27   27    5 o   32.333   2.3605   11.102   0.7392   9.8120   2.7525   11.575   1.0107   30.719   4.4801   33.948   1.4886 -3.229036 4.720973 
1 1 1  -27   27    6 o   50.664   2.2023   23.542   0.9880   31.537   4.6234   21.369   1.2564   55.187   4.1888   46.140   1.3616 9.047256 4.404521 
1 1 1  -27   27    7 o   45.917   2.2751   19.158   1.0371   27.153   4.3284   16.638   1.3640   51.163   4.2300   40.671   1.6768 10.49279 4.550263 
1 1 1  -27   27    8 f   29.296   3.7014   8.8957   0.8531   9.8734   4.1748   8.6446   1.0721   29.296   7.1730   29.296   1.8298 0.6084442E-03 7.402708 
1 1 1  -27   27    9 o   37.284   2.7537   13.377   0.9534   16.497   4.1134   12.435   1.2411   39.426   5.2165   35.141   1.7659 4.285675 5.507332 
1 1 1  -27   27   10 o   27.047   4.0342   8.3190   0.8275   7.2223   4.3868   8.5739   1.0199   24.916   7.8769   29.178   1.7477 -4.262619 8.068415 
1 1 1  -27   27   11 o   52.763   2.1847   26.259   1.1570   33.651   4.6326   23.799   1.5421   56.888   4.0716   48.637   1.5853 8.250755 4.369394 
1 1 1  -27   27   12 o   30.231   1.8334   8.8044   0.7411   12.309   1.9845   6.7154   1.1827   34.722   2.8577   25.740   2.2974 8.982122 3.666714 
1 1 1  -27   27   13 o   48.626   1.6399   22.293   0.9653   29.786   3.0751   18.865   1.4070   53.975   2.8486   43.276   1.6256 10.69866 3.279792 
1 1 1  -27   27   14 f   35.483   1.6691   12.561   0.8122   14.441   1.9692   11.240   1.3824   37.641   2.6157   33.326   2.0741 4.315582 3.338207 
1 1 1  -27   27   15 o   36.555   1.5799   13.608   0.7681   13.289   1.9046   13.824   1.2872   36.092   2.6386   37.019   1.7385 -0.9268150 3.159872 
1 1 1  -27   27   16 o   20.684   2.9703   4.3416   0.7914   6.7062   2.1658   2.9798   1.2472   24.790   4.5371   16.579   3.8349 8.211531 5.940650 
1 1 1  -27   27   17 o   20.095   2.5251   4.3838   0.6796   3.3270   1.4438   5.3238   1.2841   17.413   4.1904   22.777   2.8188 -5.364056 5.050272 
1 1 1  -27   27   18 o   22.787   2.2806   5.4048   0.7252   5.0842   1.5606   5.6832   1.3548   22.072   3.5352   23.501   2.8823 -1.429319 4.561283 
1 1 1  -27   27   19 f   15.944   3.4786   2.7544   0.8532   3.5574   1.9538   2.1320   1.5145   17.734   5.1844   14.154   4.6395 3.579844 6.957226 
1 1 1  -27   27   20 o   31.799   2.0901   10.519   0.9095   10.174   2.1012   10.783   1.6036   31.171   3.3706   32.428   2.4725 -1.257353 4.180192 
1 1 1  -27   27   21 o   30.196   2.5118   9.4521   1.0183   10.641   2.5774   8.6753   1.6835   31.475   4.0943   28.917   2.9108 2.558262 5.023575 
1 1 1  -27   27   22 o   9.5575   2.9153  -0.2104   0.7281  -1.1397   1.2995   0.9738   1.6558   7.4280   3.4804   11.687   4.6780 -4.259094 5.830649 
1 1 1  -27   27   23 o   34.663   2.5182   12.793   1.2053   12.297   2.7034   13.191   2.1750   33.796   3.9996   35.531   3.0607 -1.735008 5.036301 
1 1 1  -27   27   24 o   39.114   2.0910   16.069   1.1528   16.819   2.2487   15.280   2.3654   40.146   2.8007   38.083   3.1056 2.063023 4.181960 
1 1 1  -27   27   25 o   14.519   3.9670   2.0547   1.1563   3.0597   2.5528   1.2227   2.1135   16.268   5.9780   12.770   5.2166 3.497926 7.934065 
1 1 1  -27   27   26 o   10.114   3.1426  -0.0070   0.8645   0.3502   1.8432  -0.3226   1.6282   10.846   4.6749   9.3823   4.2011 1.463444 6.285256 
1 1 1  -27   27   27 o   11.222   3.2652  -0.2216   0.9942  -2.9491   2.0797   2.2764   1.9046   8.2033   3.9891   14.241   5.1704 -6.037993 6.530350 
1 1 1  -27   27   28 o   11.876   3.2981  -0.0219   0.9830   3.2932   2.1105  -2.9123   1.8401   16.232   5.4769   7.5192   3.6760 8.712717 6.596113 
1 1 1  -27   27   29 o   17.037   3.9847   3.7172   1.1632   4.7985   2.2579   2.5682   2.3992   19.242   5.5567   14.833   5.7127 4.408579 7.969383 
1 1 1  -27   27   30 o   13.314   5.4681   0.0000   0.0000  ?   ?    1.7633   2.3347  ?   ?    13.314   5.4681      ?      ? 
1 1 1  -27   28    1 o   17.648   3.1308   3.3896   0.7864   2.7894   1.6466   3.9383   1.5053   16.139   4.7726   19.157   4.0534 -3.017456 6.261602 
1 1 1  -27   28    2 o   39.683   1.8061   16.109   0.9505   15.292   2.3470   16.666   1.5974   38.715   3.0312   40.651   1.9648 -1.935944 3.612280 
1 1 1  -27   28    3 o   37.030   2.7585   13.266   0.9476   16.085   4.0735   12.411   1.2349   38.950   5.2291   35.110   1.7587 3.840076 5.516969 
1 1 1  -27   28    4 o   29.511   2.8120   9.7486   0.8260   7.6923   2.7218   10.644   1.1858   26.515   5.3200   32.506   1.8239 -5.991472 5.624012 
1 1 1  -27   28    5 o   31.391   3.1154   10.076   0.8250   11.062   3.6495   9.7874   1.0660   31.600   5.9919   31.183   1.7092 0.4165916 6.230886 
1 1 1  -27   28    6 o   59.765   2.4758   37.732   1.4017   34.575   5.4067   38.836   1.8924   57.374   4.7119   62.156   1.5223 -4.781982 4.951656 
1 1 1  -27   28    7 o   13.222   3.3875   1.4499   0.6315   1.7357   2.5283   1.3548   0.8417   15.029   5.8485   11.414   3.4201 3.614965 6.775077 
1 1 1  -27   28    8 o   18.898   3.7697   3.6449   0.7740   2.9123   3.7263   3.8369   0.9769   18.352   7.1087   19.445   2.5120 -1.092381 7.539491 
1 1 1  -27   28    9 o   20.400   3.4602   3.9913   0.6935   5.5327   3.0566   3.5389   0.8970   22.117   6.4906   18.682   2.4007 3.434776 6.920363 
1 1 1  -27   28   10 o   58.042   2.6049   34.141   1.3064   36.182   5.8337   33.552   1.6835   58.316   5.0018   57.768   1.4571 0.5482025 5.209724 
1 1 1  -27   28   11 o   32.387   3.0003   9.8708   0.8190   13.274   4.0120   8.9979   1.0291   34.898   5.7482   29.876   1.7223 5.022230 6.000647 
1 1 1  -27   28   12 o   21.427   2.1590   4.3430   0.6038   6.7123   1.7295   3.0720   0.9277   25.500   3.3912   17.354   2.6730 8.146095 4.318001 
1 1 1  -27   28   13 o   8.2976   2.5477  -0.2733   0.5773  -1.0660   1.3148   0.3471   1.0291   7.6763   3.5643   8.9188   3.6412 -1.242436 5.095359 
1 1 1  -27   28   14 o   23.919   3.1231   6.5674   0.8493   4.9213   2.4852   7.4219   1.2902   20.821   5.7717   27.016   2.3879 -6.195000 6.246144 
1 1 1  -27   28   15 o   40.018   1.6078   15.879   0.8569   18.337   2.2303   14.346   1.3916   42.362   2.6324   37.675   1.8469 4.687195 3.215668 
1 1 1  -27   28   16 o   36.408   1.8215   13.535   0.9052   13.630   2.1381   13.465   1.5698   36.402   2.9368   36.414   2.1555 -0.1237488E-01 3.642915 
1 1 1  -27   28   17 o   27.141   2.4675   7.5492   0.8730   8.2821   2.3255   7.1086   1.3978   27.944   4.1610   26.339   2.6534 1.604589 4.935050 
1 1 1  -27   28   18 o   12.676   2.7499   0.9157   0.7278  -1.6128   1.4285   3.5420   1.4838   7.4505   3.5389   17.902   4.2101 -10.45151 5.499871 
1 1 1  -27   28   19 o   32.350   2.5033   10.635   0.9892   12.306   2.9676   9.7997   1.4838   33.760   4.3951   30.939   2.3979 2.820610 5.006653 
1 1 1  -27   28   20 o   30.494   2.4901   9.6736   1.0485   10.924   2.4760   8.7552   1.8186   32.018   3.8666   28.970   3.1388 3.048563 4.980207 
1 1 1  -27   28   21 o   23.490   3.0410   6.2148   0.9180   5.4589   2.2548   6.7338   1.5483   21.589   5.2626   25.390   3.0490 -3.800592 6.082051 
1 1 1  -27   28   22 o   22.538   3.4784   5.4114   1.0098   8.5156   2.8109   3.6710   1.5759   27.060   5.3849   18.017   4.4045 9.043373 6.956728 
1 1 1  -27   28   23 o   15.458   3.3461   2.5972   0.7811   3.9260   1.9446   1.7050   1.3056   18.242   5.1214   12.674   4.3077 5.567626 6.692161 
1 1 1  -27   28   24 o   22.479   3.7919   6.0216   1.1614   6.7461   2.7525   5.4927   2.0091   23.264   5.9038   21.695   4.7601 1.568476 7.583714 
1 1 1  -27   28   25 o   37.535   2.4148   15.208   1.2657   13.965   2.6788   16.322   2.3992   35.815   3.7397   39.254   3.0560 -3.438595 4.829577 
1 1 1  -27   28   26 o   14.902   3.5982   2.4731   0.9939   3.8031   1.8739   0.9708   2.1166   17.609   5.0547   12.194   5.1223 5.414511 7.196378 
1 1 1  -27   28   27 o   25.209   3.6201   7.7859   1.2376   6.3437   2.7525   8.9641   2.2487   22.018   6.0619   28.400   3.9590 -6.381859 7.240208 
1 1 1  -27   28   28 o   11.022   3.3094   0.5286   0.9158   1.2810   1.8739  -0.1905   1.7910   12.184   4.9351   9.8588   4.4106 2.325658 6.618797 
1 1 1  -27   28   29 o   11.677   5.2120   0.0000   0.0000  ?   ?    0.2150   2.4883  ?   ?    11.677   5.2120      ?      ? 
1 1 1  -27   29    1 o   44.659   1.7667   19.875   1.0384   21.980   2.7341   18.586   1.6742   46.402   2.9461   42.915   1.9506 3.486488 3.533324 
1 1 1  -27   29    2 o   80.911   2.0978   64.213   1.7082   72.788   6.5802   61.206   2.3071   83.790   3.9266   78.032   1.4783 5.758659 4.195656 
1 1 1  -27   29    3 o   14.307   3.2879   1.9651   0.6582   1.7480   2.3624   2.0490   0.9124   14.753   5.6714   13.862   3.3281 0.8912592 6.575747 
1 1 1  -27   29    4 o   26.182   3.7315   7.2846   0.7724   7.6462   3.8769   7.1946   0.9646   25.646   7.2414   26.719   1.8051 -1.073431 7.462975 
1 1 1  -27   29    5 o   17.307   4.1409   2.1702   0.6915   6.2300   4.0090   1.3240   0.8356   23.322   7.5460   11.292   3.4125 12.03076 8.281728 
1 1 1  -27   29    6 o   35.036   2.5045   13.580   0.8144   10.807   3.0659   14.583   1.1090   31.984   4.7928   38.088   1.4558 -6.104649 5.009069 
1 1 1  -27   29    7 o   39.171   2.8128   14.594   0.8521   18.453   4.5097   13.695   1.0506   41.429   5.4426   36.912   1.4231 4.517464 5.625599 
1 1 1  -27   29    8 o   22.320   3.2910   5.3828   0.7054   5.2163   2.8539   5.4374   0.9370   21.447   6.2645   23.194   2.0199 -1.746521 6.582082 
1 1 1  -27   29    9 o   11.378   3.7532  -0.1009   0.7250  -0.7496   4.2179   0.0338   0.8755   15.105   6.7628   7.6510   3.2575 7.454051 7.506416 
1 1 1  -27   29   10 o   37.528   2.9133   12.484   0.9117   19.458   4.7094   10.810   1.1305   42.313   5.5650   32.743   1.7263 9.570072 5.826584 
1 1 1  -27   29   11 o   12.876   3.9441   0.0825   1.3092   0.4731   2.8815  -0.2427   2.3992   13.821   5.8977   11.932   5.2383 1.888767 7.888129 
1 1 1  -27   29   12 o   24.106   2.4738   5.3833   0.7116   8.2360   2.3869   4.1718   1.0138   27.970   4.2670   20.242   2.5041 7.727903 4.947545 
1 1 1  -27   29   13 o   26.091   1.9921   6.7301   0.6783   8.0886   1.8555   5.9474   1.0691   27.975   3.3164   24.208   2.2081 3.766960 3.984197 
1 1 1  -27   29   14 o   25.124   2.2446   6.1210   0.7350   8.4511   2.0797   4.8476   1.1366   28.467   3.6529   21.780   2.6093 6.686686 4.489104 
1 1 1  -27   29   15 o   33.420   2.1841   11.623   0.8396   11.240   2.5958   11.806   1.2411   32.671   3.9727   34.170   1.8160 -1.499748 4.368138 
1 1 1  -27   29   16 o   13.709   3.0310   1.9819   0.6636   1.4100   1.6005   2.3869   1.1336   12.621   4.7162   14.797   3.8087 -2.175724 6.062099 
1 1 1  -27   29   17 o   21.650   2.6688   5.3363   0.7414   3.2963   1.6466   7.0072   1.3486   17.157   4.6731   26.143   2.5793 -8.986300 5.337685 
1 1 1  -27   29   18 o   39.690   1.9661   15.736   1.0350   18.963   2.7433   13.781   1.6620   42.643   3.2165   36.736   2.2620 5.907734 3.932298 
1 1 1  -27   29   19 f   42.856   1.8492   19.146   1.0729   17.421   2.4883   20.453   1.8862   40.919   3.0405   44.793   2.1055 -3.873798 3.698363 
1 1 1  -27   29   20 o   38.804   2.2343   15.390   1.1280   17.532   3.0474   14.131   1.7910   40.528   3.7597   37.080   2.4150 3.448353 4.468501 
1 1 1  -27   29   21 o   17.025   3.3502   3.2982   0.8427   3.9813   1.7541   2.6665   1.6220   18.656   4.7002   15.394   4.7754 3.261735 6.700444 
1 1 1  -27   29   22 o   18.045   3.8573   3.6827   1.0916   5.8675   2.5405   2.0367   1.9139   22.006   5.7204   14.083   5.1760 7.923249 7.714512 
1 1 1  -27   29   23 o   13.536   3.4080   1.6146   0.8863   3.4836   1.9722   0.0891   1.6097   17.090   5.2585   9.9823   4.3365 7.107694 6.815970 
1 1 1  -27   29   24 o   16.237   4.0345   3.0622   1.1179   3.8554   2.6880   2.4975   1.9139   17.634   6.1676   14.840   5.2029 2.794121 8.069053 
1 1 1  -27   29   25 o   9.8741   3.1545  -0.3885   0.8795  -0.9462   1.4653   0.4485   2.1995   8.0997   3.7616   11.648   5.0649 -3.548651 6.308944 
1 1 1  -27   29   26 o   11.111   3.3236   0.6251   0.8728   0.6052   2.1197   0.6390   1.4838   11.746   5.0368   10.476   4.3377 1.269670 6.647193 
1 1 1  -27   29   27 o   32.321   2.7161   11.688   1.2202   11.182   2.6634   12.116   2.2518   31.292   4.2558   33.350   3.3760 -2.058195 5.432222 
1 1 1  -27   29   28 o   10.463   3.2491  -1.1447   0.9666   2.3470   2.3531  -3.5789   1.6404   14.419   5.6359   6.5062   3.2348 7.912749 6.498236 
1 1 1  -27   30    1 o   42.885   1.5519   18.585   0.9197   19.031   2.1135   18.242   1.6282   43.272   2.4421   42.497   1.9156 0.7753754 3.103811 
1 1 1  -27   30    2 o   13.085   3.9762   0.2402   1.3152  -0.0522   2.9245   0.4792   2.3900   13.339   5.8201   12.831   5.4189 0.5076694 7.952302 
1 1 1  -27   30    3 o   10.703   3.3681  -0.1134   0.7186  -3.0321   3.6127   0.6113   0.8970   12.260   5.7550   9.1451   3.5007 3.115137 6.736123 
1 1 1  -27   30    4 f   23.159   3.6315   5.9794   0.6769   5.3422   3.5082   6.1317   0.8387   21.652   7.0613   24.665   1.7001 -3.013706 7.263080 
1 1 1  -27   30    5 o   17.964   3.4667   3.3032   0.6443   3.0382   3.0904   3.3731   0.8141   17.686   6.5645   18.241   2.2314 -0.5553627 6.933342 
1 1 1  -27   30    6 o   47.553   2.5860   24.199   0.9607   22.112   4.5681   24.754   1.2165   45.455   5.0248   49.650   1.2251 -4.194942 5.171990 
1 1 1  -27   30    7 o   18.066   3.5163   2.9653   0.6407   5.0657   2.9676   2.3869   0.8172   21.081   6.4430   15.052   2.8187 6.028259 7.032606 
1 1 1  -27   30    8 o   22.056   3.7936   4.1224   0.6882   8.1377   3.9014   3.2625   0.8356   26.186   7.2203   17.926   2.3307 8.260578 7.587117 
1 1 1  -27   30    9 o   62.075   2.2170   37.738   1.2523   43.395   5.4251   36.041   1.6282   64.272   4.2204   59.877   1.3596 4.395073 4.434026 
1 1 1  -27   30   10 o   16.989   3.8652   2.5880   0.6876   2.4576   4.0950   2.6143   0.8264   17.963   7.2872   16.015   2.5800 1.948229 7.730470 
1 1 1  -27   30   11 o   29.481   3.9031   10.401   0.8204   8.2452   4.2455   10.918   1.0168   26.039   7.6519   32.924   1.5442 -6.884947 7.806189 
1 1 1  -27   30   12 o   55.324   1.5450   31.394   1.1080   29.666   2.8508   32.493   1.8125   53.874   2.6458   56.774   1.5962 -2.899998 3.090022 
1 1 1  -27   30   13 o   30.260   2.1189   9.4376   0.7512   9.3880   2.2886   9.4618   1.1182   29.928   3.8236   30.592   1.8276 -0.6640778 4.237888 
1 1 1  -27   30   14 o   11.810   3.1767   1.1031   0.6451   1.6742   1.9476   0.8202   0.9646   13.747   5.1885   9.8730   3.6669 3.873504 6.353436 
1 1 1  -27   30   15 o   56.921   1.5160   32.456   1.1157   34.972   3.0106   30.975   1.7725   58.442   2.5757   55.400   1.5998 3.041565 3.032078 
1 1 1  -27   30   16 o   26.352   2.5668   6.6187   0.8361   10.012   2.6450   5.0504   1.2227   30.554   4.3284   22.149   2.7600 8.404682 5.133511 
1 1 1  -27   30   17 o   35.174   1.7461   12.100   0.8008   15.437   2.2272   10.227   1.2503   38.624   2.8832   31.723   1.9707 6.901617 3.492296 
1 1 1  -27   30   18 o   23.643   2.9276   6.1635   0.8960   5.7047   2.1750   6.4850   1.5237   22.326   4.9966   24.960   3.0523 -2.633633 5.855128 
1 1 1  -27   30   19 f   14.328   2.7857   1.6558   0.6942   4.9060   1.7541  -0.4731   1.1489   20.914   4.3390   7.7412   3.4949 13.17267 5.571455 
1 1 1  -27   30   20 o   21.333   3.5357   5.1959   0.9999   4.9705   2.6819   5.3299   1.5944   20.240   6.1129   22.426   3.5548 -2.186087 7.071380 
1 1 1  -27   30   21 o   14.663   3.4133   2.3494   0.8358   3.0874   1.7172   1.6497   1.6282   16.373   4.8808   12.953   4.7727 3.420668 6.826520 
1 1 1  -27   30   22 o   32.627   2.3201   11.180   1.0188   12.067   2.5313   10.583   1.7050   33.376   3.7921   31.879   2.6741 1.497572 4.640177 
1 1 1  -27   30   23 o   33.864   1.9897   11.946   0.9474   13.621   2.0644   10.525   1.7510   36.015   2.8660   31.712   2.7608 4.302692 3.979467 
1 1 1  -27   30   24 o   14.116   3.5696   1.7266   1.0468  -0.5437   2.0951   3.9936   2.0920   10.292   4.6756   17.940   5.3952 -7.647601 7.139267 
1 1 1  -27   30   25 o   27.463   3.0446   8.7819   1.0979   6.0457   2.2333   11.428   2.1596   22.330   5.1091   32.596   3.3127 -10.26593 6.089129 
1 1 1  -27   30   26 f   13.505   3.9192   1.5473   1.1751   2.8508   2.7494   0.5745   2.0521   15.554   6.0894   11.457   4.9355 4.097015 7.838343 
1 1 1  -27   30   27 o   18.555   3.8997   4.3632   1.1038   5.9259   2.4822   3.1119   1.9876   21.308   5.7081   15.801   5.3150 5.507156 7.799450 
1 1 1  -27   30   28 o   22.483   5.2941   0.0000   0.0000  ?   ?    6.4696   2.3439  ?   ?    22.483   5.2941      ?      ? 
1 1 1  -27   31    1 o   45.823   2.0293   20.421   0.9006   23.808   3.6557   19.314   1.1950   47.813   3.8229   43.832   1.3632 3.981155 4.058647 
1 1 1  -27   31    2 f   36.653   2.5516   10.446   0.7563   21.516   4.3499   8.1162   0.9155   44.921   4.8418   28.385   1.6126 16.53625 5.103245 
1 1 1  -27   31    3 o   34.096   2.9174   10.352   0.7457   15.658   4.2762   9.2314   0.9032   37.903   5.6410   30.288   1.4910 7.614861 5.834709 
1 1 1  -27   31    4 o   29.869   2.3548   8.1170   0.6170   11.452   2.9491   7.2346   0.7803   32.920   4.4792   26.817   1.4548 6.103245 4.709531 
1 1 1  -27   31    5 o   47.425   2.4433   21.784   0.8921   25.869   4.6694   20.819   1.1028   49.317   4.7341   45.533   1.2110 3.784039 4.886539 
1 1 1  -27   31    6 o   17.141   3.3944   2.8781   0.5520   2.9860   3.0136   2.8539   0.6758   17.486   6.4839   16.796   2.0119 0.6897583 6.788900 
1 1 1  -27   31    7 o   10.908   2.8735   0.2326   0.5239  -6.8075   3.6649   1.4070   0.6113   10.301   5.0739   11.516   2.6986 -1.214728 5.746922 
1 1 1  -27   31    8 o   25.021   2.8881   4.9905   0.5738   10.432   3.2379   3.8185   0.6973   30.594   5.4910   19.448   1.7928 11.14622 5.776242 
1 1 1  -27   31    9 o   18.553   4.0522   2.2632   0.6166   8.5647   4.1226   1.1551   0.7250   26.579   7.4553   10.527   3.1781 16.05194 8.104397 
1 1 1  -27   31   10 o   28.185   3.8215   8.7980   0.6667   8.7644   4.1963   8.8043   0.7926   26.781   7.5248   29.588   1.3394 -2.806892 7.643063 
1 1 1  -27   31   11 o   37.331   1.4942   13.679   0.7058   15.916   2.0214   12.478   1.0844   39.473   2.5605   35.188   1.5409 4.284786 2.988350 
1 1 1  -27   31   12 o   49.226   1.7030   24.542   0.9946   25.209   3.0167   24.213   1.4838   49.434   3.0512   49.017   1.5135 0.4171562 3.405976 
1 1 1  -27   31   13 o   55.735   1.5753   31.389   1.0554   32.293   3.1457   30.932   1.5882   56.054   2.8060   55.416   1.4330 0.6380348 3.150695 
1 1 1  -27   31   14 o   25.072   2.7302   6.3131   0.7001   7.7691   2.5743   5.7692   0.9615   26.305   5.0743   23.840   2.0167 2.465038 5.460392 
1 1 1  -27   31   15 o   10.984   2.9911   0.6418   0.6905  -1.0598   2.0859   1.4838   1.0322   10.062   4.5982   11.905   3.8267 -1.843396 5.982243 
1 1 1  -27   31   16 o   17.524   2.8894   3.5239   0.6971   2.2395   1.8186   4.3223   1.1305   14.586   5.0758   20.462   2.7625 -5.875921 5.778851 
1 1 1  -27   31   17 o   26.225   2.6555   7.2775   0.8210   7.7568   2.4023   7.0287   1.2472   26.266   4.7470   26.184   2.3817 0.8195877E-01 5.310982 
1 1 1  -27   31   18 o   22.821   2.7253   5.4260   0.8055   6.9028   2.1443   4.5373   1.2902   24.815   4.4848   20.827   3.0975 3.987795 5.450507 
1 1 1  -27   31   19 o   39.000   2.3359   15.289   1.1315   18.653   3.3638   13.584   1.7050   41.612   4.0420   36.388   2.3428 5.223843 4.671823 
1 1 1  -27   31   20 o   13.184   3.2964   1.7358   0.7578   2.5129   1.7664   1.1520   1.3271   15.004   5.0106   11.364   4.2848 3.639507 6.592783 
1 1 1  -27   31   21 o   32.862   2.5800   11.684   1.0976   11.296   2.8201   11.932   1.7971   31.862   4.4255   33.863   2.6535 -2.001245 5.160058 
1 1 1  -27   31   22 o   31.950   2.3147   10.616   1.0139   12.875   2.4822   9.0562   1.7142   34.555   3.5916   29.344   2.9208 5.211096 4.629353 
1 1 1  -27   31   23 o   36.835   2.4128   14.329   1.2147   16.816   2.9768   12.614   2.0521   39.160   3.8008   34.510   2.9732 4.649338 4.825527 
1 1 1  -27   31   24 o   9.8661   3.1134  -1.0026   0.9707  -3.1242   1.9999   0.9984   1.8862   7.8607   3.8405   11.871   4.9015 -4.010754 6.226849 
1 1 1  -27   31   25 o   20.874   3.7133   5.3504   1.0810   6.1901   2.4637   4.6940   1.9261   22.101   5.5716   19.647   4.9104 2.453653 7.426620 
1 1 1  -27   31   26 o   11.932   3.7027   0.4916   1.1836   0.9800   2.6419   0.0952   2.1443   12.874   5.5735   10.990   4.8760 1.883487 7.405356 
1 1 1  -27   31   27 o   8.8743   4.0398   0.0000   0.0000  ?   ?   -0.5100   1.5821  ?   ?    8.8743   4.0398      ?      ? 
1 1 1  -27   32    1 o   82.634   2.0943   62.605   1.6360   86.852   7.1700   55.437   2.1197   91.044   3.9377   74.223   1.4279 16.82108 4.188565 
1 1 1  -27   32    2 o   33.540   2.5616   8.3696   0.6335   18.675   4.0919   6.4819   0.7496   41.706   4.9057   25.375   1.4770 16.33074 5.123193 
1 1 1  -27   32    3 o   72.628   1.9315   51.415   1.3463   59.391   5.5081   48.836   1.7818   75.547   3.6455   69.709   1.2780 5.838615 3.862983 
1 1 1  -27   32    4 o   51.924   2.5045   27.412   0.9728   28.951   5.0627   27.046   1.2042   51.948   4.8728   51.899   1.1602 0.4969025E-01 5.008982 
1 1 1  -27   32    5 o   53.533   1.9626   27.594   0.8989   32.695   4.2117   26.210   1.1428   55.968   3.7626   51.097   1.1182 4.870716 3.925258 
1 1 1  -27   32    6 o   31.779   3.4470   9.5681   0.5369   13.148   4.4083   9.0716   0.6113   33.488   6.8187   30.070   1.0165 3.417126 6.894015 
1 1 1  -27   32    7 o   12.977   3.2599   1.2820   0.3961   0.9769   3.0781   1.3271   0.4547   14.688   6.1737   11.266   2.0961 3.421722 6.519876 
1 1 1  -27   32    8 o   36.372   2.9170   13.681   0.5878   14.319   4.1411   13.575   0.6851   35.952   5.7592   36.793   0.9310 -0.8408089 5.833918 
1 1 1  -27   32    9 o   19.614   3.3355   5.2297   0.4702  -0.2150   3.9045   5.9750   0.5345   14.834   6.5805   24.395   1.0956 -9.561738 6.671096 
1 1 1  -27   32   10 o   14.140   3.1070   1.8477   0.4461   1.0844   2.7771   1.9937   0.5315   14.245   5.9185   14.034   1.8934 0.2110043 6.213957 
1 1 1  -27   32   11 o   10.373   3.0250   0.2386   0.4087   2.5129   2.2241  -0.2734   0.5007   15.683   5.5977   5.0637   2.2955 10.61929 6.050075 
1 1 1  -27   32   12 o   49.646   1.4855   24.751   0.8782   25.949   2.6696   24.164   1.3087   50.295   2.6539   48.997   1.3355 1.298046 2.970948 
1 1 1  -27   32   13 o   26.454   2.1903   6.1719   0.6336   10.472   2.4545   4.6756   0.8540   31.448   3.9025   21.459   1.9898 9.988573 4.380546 
1 1 1  -27   32   14 o   24.578   2.0473   6.2711   0.6092   6.1686   1.7633   6.3252   0.9308   24.183   3.6458   24.972   1.8637 -0.7887936 4.094523 
1 1 1  -27   32   15 o   8.8731   2.8512  -0.1827   0.5688  -0.6605   2.1934  -0.0154   0.7680   10.722   4.8355   7.0238   3.0225 3.698741 5.702414 
1 1 1  -27   32   16 o   22.893   2.6216   6.0423   0.7181   4.1656   1.8063   7.2806   1.1919   19.103   4.7436   26.682   2.2336 -7.579191 5.243160 
1 1 1  -27   32   17 f   8.6994   2.5914  -0.3263   0.6204  -1.9415   1.4500   0.8817   1.0844   7.1705   3.4493   10.228   3.8683 -3.057833 5.182777 
1 1 1  -27   32   18 o   20.767   3.3832   4.7155   0.8745   5.3729   2.6235   4.3868   1.3117   21.080   5.9584   20.453   3.2067 0.6270905 6.766464 
1 1 1  -27   32   19 o   19.773   3.1502   4.6690   0.8693   2.7218   2.1504   5.9904   1.4592   15.640   5.5119   23.906   3.0519 -8.266353 6.300454 
1 1 1  -27   32   20 o   20.256   3.0027   4.5771   0.8514   6.3099   1.8647   3.1212   1.5667   24.103   3.8683   16.409   4.5937 7.693159 6.005464 
1 1 1  -27   32   21 o   19.274   3.6663   4.1576   0.9866   6.9734   2.6296   2.4668   1.5790   23.867   5.5994   14.680   4.7344 9.187346 7.332677 
1 1 1  -27   32   22 o   27.434   2.4118   8.1191   0.9255   7.8643   1.9907   8.3405   1.7295   26.854   3.7064   28.014   3.0870 -1.159552 4.823586 
1 1 1  -27   32   23 o   14.080   3.7198   2.0996   1.0252   1.2902   2.3654   2.7187   1.8094   13.043   5.4433   15.117   5.0712 -2.073791 7.439543 
1 1 1  -27   32   24 o   17.985   3.3269   3.8674   0.8547   4.1656   1.7879   3.5942   1.6374   18.614   4.7787   17.357   4.6299 1.257010 6.653723 
1 1 1  -27   32   25 o   15.318   3.6496   2.8464   0.9560   2.1443   1.9384   3.5297   1.8862   13.830   5.1858   16.806   5.1368 -2.975663 7.299262 
1 1 1  -27   32   26 o   37.848   2.5833   15.315   1.3354   21.949   3.3147   10.838   2.2364   44.375   3.7348   31.321   3.5701 13.05402 5.166686 
1 1 1  -27   33    1 o   17.720   4.5977   2.1082   1.3579   7.6739   4.4206  -0.3594   1.9599   24.847   7.9124   10.592   4.6851 14.25592 9.195471 
1 1 1  -27   33    2 o   29.024   2.4020   7.0969   0.5296   11.978   3.0935   6.0887   0.6390   33.441   4.6252   24.607   1.2984 8.834972 4.804029 
1 1 1  -27   33    3 o   31.264   3.3544   9.2313   0.5223   12.783   4.2271   8.7306   0.5960   33.030   6.6324   29.498   1.0102 3.532393 6.708843 
1 1 1  -27   33    4 o   20.647   5.3456   4.4641   1.9369   2.6143   3.1396   7.4434   5.0565   16.885   6.5282   24.410   8.4667 -7.525202 10.69122 
1 1 1  -27   33    5 o   63.655   3.0393   42.945   2.7285   44.996   5.7661   41.103   5.1794   64.973   4.4374   62.337   4.1543 2.635315 6.078530 
1 1 1  -27   33    6 o   17.361   5.0068   2.3580   1.7907   2.1596   2.7924   2.7126   4.9920   15.781   6.1453   18.941   7.9063 -3.160247 10.01369 
1 1 1  -27   33    7 o   19.636   5.3666   3.8844   2.1230   2.6849   4.0090   5.2347   4.5128   17.886   7.2290   21.387   7.9336 -3.501553 10.73317 
1 1 1  -27   33    8 o   21.060   4.7154   4.9517   1.6978   7.9595   3.5328   2.1688   3.2686   25.744   6.7706   16.375   6.5650 9.369268 9.430817 
1 1 1  -27   33    9 o   37.321   4.6990   16.274   2.4179   14.257   4.7002   18.410   4.9797   34.405   7.0732   40.236   6.1881 -5.831184 9.397979 
1 1 1  -27   33   10 o   32.915   4.8269   13.216   2.1046   10.924   5.0903   14.832   3.5881   28.899   8.3424   36.931   4.8578 -8.032532 9.653717 
1 1 1  -27   33   11 o   29.310   3.1968   8.9303   1.8739   8.9303   1.8739  ?   ?    29.310   3.1968  ?   ?       ?      ? 
1 1 1  -27   33   12 o   13.453   5.3574   1.3793   2.1596   1.3793   2.1596  ?   ?    13.453   5.3574  ?   ?       ?      ? 
1 1 1  -27   33   13 o   34.549   1.6302   11.514   0.4957   13.569   2.2487   10.933   0.6359   36.098   3.1147   33.000   0.9635 3.097633 3.260340 
1 1 1  -27   33   14 o   9.8047   2.5547   0.4139   0.5072  -2.0429   1.9292   1.2902   0.6881   8.6451   4.1093   10.964   3.0363 -2.319032 5.109363 
1 1 1  -27   33   15 o   11.657   3.0548   1.1829   0.5966   0.9370   1.9630   1.2902   0.8571   12.264   5.0215   11.050   3.4801 1.214209 6.109566 
1 1 1  -27   33   16 o   27.475   2.9486   8.5967   0.8176   7.4035   2.7126   9.1115   1.1704   25.038   5.5631   29.912   1.9565 -4.874151 5.897115 
1 1 1  -27   33   17 o   30.155   2.2266   8.7021   0.8270   12.697   2.6112   6.8506   1.2104   34.472   3.7874   25.838   2.3423 8.634655 4.453140 
1 1 1  -27   33   18 o   14.525   3.6131   2.2102   0.8594   2.8324   2.3409   1.8493   1.3578   15.945   5.7375   13.106   4.3930 2.838496 7.226195 
1 1 1  -27   33   19 o   22.961   2.6116   5.4844   0.8074   7.0011   2.0920   4.5312   1.3148   25.232   4.1456   20.690   3.1775 4.542540 5.223241 
1 1 1  -27   33   20 o   17.809   3.7143   3.4829   0.9494   6.1624   2.6266   1.9661   1.4868   22.217   5.8357   13.402   4.5966 8.815279 7.428590 
1 1 1  -27   33   21 o   21.758   2.9190   5.3570   0.8615   6.0518   1.8616   4.7585   1.6036   23.051   4.1931   20.466   4.0621 2.584723 5.838012 
1 1 1  -27   33   22 o   10.127   3.3078  -0.8154   0.9320   0.9923   2.7034  -1.7664   1.4223   13.130   5.6605   7.1237   3.4242 6.006162 6.615636 
1 1 1  -27   33   23 o   32.862   2.3516   11.591   1.0887   12.577   2.3347   10.730   2.0398   34.095   3.4239   31.629   3.2246 2.466274 4.703290 
1 1 1  -27   33   24 o   9.0635   2.9050  -0.5482   0.7527   0.6420   1.8985  -1.3302   1.2472   11.229   4.7893   6.8983   3.2892 4.330256 5.809992 
1 1 1  -27   33   25 o   16.881   3.7447   3.6073   0.9938   3.9598   2.0675   3.2809   1.9139   17.585   5.3785   16.177   5.2118 1.407940 7.489433 
1 1 1  -27   33   26 o   13.999   5.4807   0.0000   0.0000  ?   ?    2.2671   2.2272  ?   ?    13.999   5.4807      ?      ? 
1 1 1  -27   34    1 o   25.134   2.9024   7.3898   0.4977   5.8399   2.5651   7.7629   0.6175   22.468   5.6976   27.800   1.1106 -5.331736 5.804855 
1 1 1  -27   34    2 o   25.118   5.0738   7.5194   2.1741   12.478   4.3131   2.4791   4.3837   32.253   6.8884   17.983   7.4515 14.26964 10.14766 
1 1 1  -27   34    3 o   26.850   5.0699   8.8985   1.9444   9.5693   3.2563   7.9042   4.8261   28.837   5.8499   24.863   8.2821 3.974873 10.13972 
1 1 1  -27   34    4 o   73.652   3.1321   58.147   3.2544   61.495   6.4358   54.722   6.5833   76.009   4.2336   71.294   4.6170 4.715584 6.264178 
1 1 1  -27   34    5 o   24.360   4.5130   6.5120   1.6938   2.2272   2.8662   12.703   4.1411   15.903   6.2192   32.816   6.5414 -16.91229 9.025942 
1 1 1  -27   34    6 o   23.453   5.1678   6.0799   2.0359   1.8524   3.5021   11.950   4.8630   16.218   6.6851   30.688   7.8826 -14.47005 10.33560 
1 1 1  -27   34    7 o   19.658   4.7665   4.3631   1.6580   5.8276   3.1949   2.7832   3.4468   22.025   6.6760   17.291   6.8051 4.734135 9.533051 
1 1 1  -27   34    8 o   37.110   4.6141   16.753   2.3626   5.5726   4.2916   30.447   5.2562   21.504   7.7656   52.716   4.9854 -31.21218 9.228149 
1 1 1  -27   34    9 o   22.112   5.2354   6.0417   1.9252   6.6109   4.0151   5.5173   3.6987   22.934   7.5542   21.291   7.2505 1.642742 10.47070 
1 1 1  -27   34   10 o   18.200   5.0632   3.2392   1.8732   3.6895   3.0198   2.5037   4.9336   18.154   6.5182   18.246   7.7496 -0.9256363E-01 10.12634 
1 1 1  -27   34   11 o   16.245   6.0246   2.7371   2.6020   2.7371   2.6020  ?   ?    16.245   6.0246  ?   ?       ?      ? 
1 1 1  -27   34   12 o   23.912   3.6485   6.0518   1.7449   6.0518   1.7449  ?   ?    23.912   3.6485  ?   ?       ?      ? 
1 1 1  -27   34   13 o   31.151   4.3489   10.549   2.7095   10.549   2.7095  ?   ?    31.151   4.3489  ?   ?       ?      ? 
1 1 1  -27   34   14 o   36.605   2.8282   13.916   2.0705   13.916   2.0705  ?   ?    36.605   2.8282  ?   ?       ?      ? 
1 1 1  -27   34   15 o   12.713   5.4599   0.5192   2.4975   0.5192   2.4975  ?   ?    12.713   5.4599  ?   ?       ?      ? 
1 1 1  -27   34   16 o   8.1325   2.5160  -0.0847   0.4915  -1.0291   1.6312   0.3226   0.7035   8.6802   4.0072   7.5848   3.0437 1.095381 5.032065 
1 1 1  -27   34   17 o   35.915   2.1520   13.186   0.8294   14.463   2.9030   12.675   1.1612   36.488   3.9781   35.343   1.6428 1.144859 4.303961 
1 1 1  -27   34   18 o   16.886   3.1213   3.2813   0.7412   2.4822   2.1197   3.7110   1.1397   15.008   5.4539   18.763   3.0371 -3.754747 6.242510 
1 1 1  -27   34   19 o   17.543   3.5250   3.5330   0.8264   3.7847   2.6051   3.4161   1.2104   17.538   6.0777   17.548   3.5727 -0.9908676E-02 7.049971 
1 1 1  -27   34   20 o   11.285   3.1662   0.8998   0.7800   0.0430   1.8616   1.5176   1.3425   10.472   4.6057   12.097   4.3458 -1.625392 6.332313 
1 1 1  -27   34   21 o   14.867   3.6823   2.5225   0.9265   3.4345   2.2610   1.8893   1.5698   16.602   5.6688   13.133   4.7012 3.469117 7.364543 
1 1 1  -27   34   22 o   35.704   2.4052   13.519   1.1737   15.649   2.8662   12.042   1.9876   37.710   3.8003   33.698   2.9491 4.012230 4.810369 
1 1 1  -27   34   23 o   11.723   3.4704   0.9342   0.9506   1.1366   2.1535   0.7741   1.7019   12.388   5.1833   11.058   4.6161 1.330296 6.940797 
1 1 1  -27   34   24 o   18.612   3.7785   4.3360   1.0438   5.8214   2.3808   3.1764   1.8586   21.246   5.5445   15.978   5.1348 5.268600 7.556983 
1 1 1  -27   34   25 o   9.9203   4.5990   0.0000   0.0000  ?   ?   -0.8724   2.1780  ?   ?    9.9203   4.5990      ?      ? 
1 1 1  -27   35    1 o   33.518   5.1229   14.361   2.3611   17.440   4.1626   10.325   5.4559   39.613   5.2540   27.423   8.7961 12.18989 10.24580 
1 1 1  -27   35    2 o   31.622   3.9598   11.448   1.6857   12.079   3.0659   10.678   3.7448   33.374   4.5931   29.870   6.4517 3.504255 7.919653 
1 1 1  -27   35    3 o   43.751   3.9706   21.666   2.3920   22.859   4.3561   20.214   5.3053   45.786   4.7570   41.716   6.3588 4.069565 7.941277 
1 1 1  -27   35    4 o   33.903   4.5390   13.832   2.0650   10.893   4.4882   16.337   3.8246   29.245   7.6038   38.562   4.9591 -9.316910 9.078036 
1 1 1  -27   35    5 o   40.700   4.3138   18.872   2.4600   15.956   4.4575   22.462   5.4897   37.342   5.9685   44.058   6.2301 -6.716015 8.627696 
1 1 1  -27   35    6 o   45.328   3.5541   22.683   2.2751   24.318   4.6141   21.092   4.4882   47.042   4.9043   43.614   5.1454 3.428078 7.108204 
1 1 1  -27   35    7 o   17.909   5.0599   2.5463   2.0759   5.2132   4.0182  -0.3041   4.2947   20.757   7.5124   15.061   6.7805 5.696457 10.11982 
1 1 1  -27   35    8 o   21.038   4.9733   4.6897   2.0382   0.0737   4.0458   9.3757   4.1073   14.982   6.6676   27.094   7.3809 -12.11256 9.946596 
1 1 1  -27   35    9 o   15.181   4.6919   0.7174   1.8550   1.1766   3.0843   0.0246   4.6541   14.610   6.1623   15.752   7.0768 -1.141533 9.383740 
1 1 1  -27   35   10 o   18.189   5.1201   3.2390   1.9127   5.2439   4.6479   1.8371   3.2502   20.766   7.9630   15.611   6.4384 5.155186 10.24022 
1 1 1  -27   35   11 o   21.427   4.6056   5.1978   1.9169   5.1978   1.9169  ?   ?    21.427   4.6056  ?   ?       ?      ? 
1 1 1  -27   35   12 o   13.612   5.5566   1.3271   2.3962   1.3271   2.3962  ?   ?    13.612   5.5566  ?   ?       ?      ? 
1 1 1  -27   35   13 o   14.566   5.3263   2.1780   2.0244   2.1780   2.0244  ?   ?    14.566   5.3263  ?   ?       ?      ? 
1 1 1  -27   35   14 o   21.465   5.3047   5.4067   2.2671   5.4067   2.2671  ?   ?    21.465   5.3047  ?   ?       ?      ? 
1 1 1  -27   35   15 o   29.707   3.4590   9.3727   2.0552   9.3727   2.0552  ?   ?    29.707   3.4590  ?   ?       ?      ? 
1 1 1  -27   35   16 o   12.066   5.1999   0.4731   2.2794   0.4731   2.2794  ?   ?    12.066   5.1999  ?   ?       ?      ? 
1 1 1  -27   35   17 o   29.944   3.6266   9.6676   2.1719   9.6676   2.1719  ?   ?    29.944   3.6266  ?   ?       ?      ? 
1 1 1  -27   35   18 o   13.219   3.5127   1.5632   0.6389   2.5252   2.8170   1.2810   0.8264   15.537   6.1402   10.901   3.4139 4.635400 7.025470 
1 1 1  -27   35   19 o   10.621   2.7718   0.7994   0.6250  -0.4608   1.3885   1.8309   1.1366   8.4741   3.8331   12.768   4.0049 -4.294299 5.543610 
1 1 1  -27   35   20 o   10.614   3.0833   0.7407   0.7011   1.0414   1.8063   0.5499   1.1459   11.789   4.8204   9.4386   3.8459 2.350481 6.166618 
1 1 1  -27   35   21 o   13.174   3.6919   1.4605   0.8385   3.3423   2.8109   0.6605   1.1950   16.537   6.2356   9.8111   3.9545 6.725566 7.383827 
1 1 1  -27   35   22 o   17.775   3.6330   3.9315   0.9528   4.1748   2.1750   3.7417   1.6957   18.018   5.5178   17.533   4.7276 0.4849339 7.266067 
1 1 1  -27   35   23 o   7.3682   2.5572  -2.3821   0.8063  -2.2149   2.0398  -2.4914   1.3332   8.5344   4.1019   6.2019   3.0548 2.332573 5.114397 
1 1 1  -27   35   24 o   25.201   3.5351   0.0000   0.0000  ?   ?    7.0472   1.7818  ?   ?    25.201   3.5351      ?      ? 
1 1 1  -27   36    1 o   19.322   5.3300   3.9724   1.9162   2.6604   2.9737   6.3498   5.3883   16.423   6.3526   22.221   8.5604 -5.798391 10.66004 
1 1 1  -27   36    2 o   18.490   4.9038   3.5856   1.8217   1.6466   3.8185   5.3545   3.4836   16.126   6.8319   20.854   7.0365 -4.728153 9.807507 
1 1 1  -27   36    3 o   31.034   5.5703   12.532   2.3929   11.993   4.0888   13.293   5.7692   31.287   6.7274   30.780   8.8800 0.5070610 11.14055 
1 1 1  -27   36    4 o   28.467   4.6170   9.9715   1.8337   8.2514   4.2547   11.274   3.2225   25.086   7.7246   31.847   5.0594 -6.760748 9.233970 
1 1 1  -27   36    5 o   18.618   5.3953   3.1381   2.0328   1.3425   3.1396   6.4358   5.7661   14.875   6.2430   22.360   8.8012 -7.484689 10.79058 
1 1 1  -27   36    6 o   21.103   5.4968   5.1506   2.2355   2.2057   4.0919   8.6968   4.9275   16.992   7.1291   25.215   8.3686 -8.222862 10.99351 
1 1 1  -27   36    7 o   45.595   4.0063   22.901   2.4862   17.437   4.1042   31.298   6.3068   39.415   5.2064   51.776   6.0905 -12.36124 8.012528 
1 1 1  -27   36    8 o   17.797   5.0886   2.2292   2.2055   5.3975   3.9844  -1.6988   4.9398   20.757   7.4838   14.838   6.8970 5.918534 10.17725 
1 1 1  -27   36    9 o   19.155   5.6505   3.7127   2.4874   2.7095   4.3745   5.0350   5.7661   17.619   7.3807   20.690   8.5579 -3.071609 11.30097 
1 1 1  -27   36   10 o   12.450   4.8979   1.2534   1.7848   1.2534   1.7848  ?   ?    12.450   4.8979  ?   ?       ?      ? 
1 1 1  -27   36   11 o   11.766   5.0915   0.2488   2.2026   0.2488   2.2026  ?   ?    11.766   5.0915  ?   ?       ?      ? 
1 1 1  -27   36   12 o   37.394   2.7316   14.481   2.0429   14.481   2.0429  ?   ?    37.394   2.7316  ?   ?       ?      ? 
1 1 1  -27   36   13 o   11.452   4.8519   0.5007   1.9261   0.5007   1.9261  ?   ?    11.452   4.8519  ?   ?       ?      ? 
1 1 1  -27   36   14 o   13.380   5.3963   1.4408   2.2272   1.4408   2.2272  ?   ?    13.380   5.3963  ?   ?       ?      ? 
1 1 1  -27   36   15 o   7.4438   3.6999  -4.6756   2.1381  -4.6756   2.1381  ?   ?    7.4438   3.6999  ?   ?       ?      ? 
1 1 1  -27   36   16 o   36.041   3.6055   14.008   2.5989   14.008   2.5989  ?   ?    36.041   3.6055  ?   ?       ?      ? 
1 1 1  -27   36   17 o   11.255   5.0196  -0.1567   2.3040  -0.1567   2.3040  ?   ?    11.255   5.0196  ?   ?       ?      ? 
1 1 1  -27   36   18 o   19.561   5.6705   4.8691   2.3470   4.8691   2.3470  ?   ?    19.561   5.6705  ?   ?       ?      ? 
1 1 1  -27   36   19 o   6.3054   3.1251  -3.1304   1.4807  -3.1304   1.4807  ?   ?    6.3054   3.1251  ?   ?       ?      ? 
1 1 1  -27   36   20 o   15.363   3.7189   2.4256   0.7782   4.7401   2.8170   1.5421   1.0752   18.871   6.3276   11.855   3.9092 7.015676 7.437729 
1 1 1  -27   36   21 o   10.942   3.0783   0.5186   0.7133   2.5590   1.8893  -0.7188   1.1459   14.642   5.1658   7.2429   3.3494 7.398822 6.156612 
1 1 1  -27   36   22 o   37.461   2.2801   14.271   1.1181   20.214   3.1427   10.989   1.7357   42.698   3.6801   32.224   2.6931 10.47422 4.560266 
1 1 1  -27   36   23 o   12.439   3.8376   0.9580   1.1048   2.1381   3.2717   0.3564   1.6681   14.645   6.2681   10.233   4.4295 4.412316 7.675260 
1 1 1  -27   37    1 o   17.584   4.9313   0.4754   2.2816   7.3697   4.4728  -6.7031   4.6571   23.320   7.9732   11.847   5.8049 11.47309 9.862506 
1 1 1  -27   37    2 o   14.483   4.7476  -1.7653   2.3414  -0.0123   4.1533  -4.0305   5.3668   14.871   6.6829   14.096   6.7452 0.7749834 9.495205 
1 1 1  -27   37    3 o   19.253   5.5546   3.9620   2.3981   2.7310   4.6418   5.2777   4.9613   17.850   7.5459   20.656   8.1533 -2.805399 11.10930 
1 1 1  -27   37    4 o   17.826   5.0722   3.1762   1.7988   2.9276   2.7371   3.6526   5.2470   16.510   6.1679   19.142   8.0540 -2.632555 10.14445 
1 1 1  -27   37    5 o   17.602   4.9575   2.6029   2.0206  -0.4547   4.5803   5.0166   3.6157   15.116   6.8792   20.088   7.1405 -4.972428 9.915091 
1 1 1  -27   37    6 o   16.516   5.0783   1.5707   2.0338   0.3594   3.2625   3.5758   5.4006   13.873   6.0994   19.159   8.1211 -5.285243 10.15652 
1 1 1  -27   37    7 f   17.802   5.1763   2.5009   2.1493   5.7938   4.7493  -0.2212   3.9260   21.224   8.0752   14.381   6.4782 6.842840 10.35262 
1 1 1  -27   37    8 o   39.613   5.4300   19.968   2.8733   17.000   4.9951   23.986   6.7645   36.865   7.0273   42.361   8.2798 -5.496048 10.85991 
1 1 1  -27   37    9 o   27.474   4.8011   9.5009   1.8413   9.7137   3.3116   9.2344   4.1472   28.462   6.0046   26.486   7.4931 1.975704 9.602168 
1 1 1  -27   37   10 o   14.102   5.5670   1.7357   2.3132   1.7357   2.3132  ?   ?    14.102   5.5670  ?   ?       ?      ? 
1 1 1  -27   37   11 o   14.298   5.4820   1.9784   2.2026   1.9784   2.2026  ?   ?    14.298   5.4820  ?   ?       ?      ? 
1 1 1  -27   37   12 o   18.460   6.1704   4.1871   2.6788   4.1871   2.6788  ?   ?    18.460   6.1704  ?   ?       ?      ? 
1 1 1  -27   37   13 o   11.806   4.9679   0.7066   1.9968   0.7066   1.9968  ?   ?    11.806   4.9679  ?   ?       ?      ? 
1 1 1  -27   37   14 o   24.131   5.8666   7.2376   2.8078   7.2376   2.8078  ?   ?    24.131   5.8666  ?   ?       ?      ? 
1 1 1  -27   37   15 o   22.486   4.8186   5.9382   2.1043   5.9382   2.1043  ?   ?    22.486   4.8186  ?   ?       ?      ? 
1 1 1  -27   37   16 o   27.061   5.2504   8.8166   2.7402   8.8166   2.7402  ?   ?    27.061   5.2504  ?   ?       ?      ? 
1 1 1  -27   37   17 o   17.303   5.7605   3.8031   2.3347   3.8031   2.3347  ?   ?    17.303   5.7605  ?   ?       ?      ? 
1 1 1  -27   37   18 o   14.298   5.4438   2.1965   2.1596   2.1965   2.1596  ?   ?    14.298   5.4438  ?   ?       ?      ? 
1 1 1  -27   37   19 o   23.361   6.1061   7.1915   2.8846   7.1915   2.8846  ?   ?    23.361   6.1061  ?   ?       ?      ? 
1 1 1  -27   37   20 o   15.012   5.4469   2.7126   2.1135   2.7126   2.1135  ?   ?    15.012   5.4469  ?   ?       ?      ? 
1 1 1  -27   37   21 o   9.3129   2.7299   0.0100   0.6188  -2.5559   2.2057   1.0107   0.8602   8.6977   4.2009   9.9280   3.4873 -1.230259 5.459759 
1 1 1  -27   37   22 o   25.135   7.1387   9.5785   3.7571   9.5785   3.7571  ?   ?    25.135   7.1387  ?   ?       ?      ? 
1 1 1  -27   38    1 o   17.037   5.1685  -0.1315   2.5632   5.6525   4.9091  -6.4512   5.3637   21.054   8.1584   13.021   6.3478 8.033472 10.33701 
1 1 1  -27   38    2 o   21.424   5.7250   4.6207   2.6097  -0.8909   4.6633   11.624   5.9259   14.938   6.8469   27.911   9.1774 -12.97275 11.45007 
1 1 1  -27   38    3 o   21.493   4.4512   5.2119   1.7616   9.9932   3.4898   0.3379   3.5574   28.658   6.2614   14.328   6.3283 14.32943 8.902388 
1 1 1  -27   38    4 o   19.102   5.5417   3.8112   2.3995   4.4114   4.2701   3.0413   5.4774   19.435   7.5929   18.768   8.0740 0.6663322 11.08337 
1 1 1  -27   38    5 o   23.071   4.7242   6.0504   2.2201   11.210   3.5328  -2.6757   5.9750   30.627   5.9808   15.515   7.3146 15.11190 9.448452 
1 1 1  -27   38    6 o   25.872   5.9467   9.5059   2.5037   9.8458   4.6449   9.1085   5.4313   26.733   8.0390   25.010   8.7652 1.722998 11.89345 
1 1 1  -27   38    7 o   23.994   6.1445   8.2629   2.6846   6.4911   4.9981   10.319   5.7999   21.875   8.2954   26.113   9.0667 -4.238188 12.28896 
1 1 1  -27   38    8 o   20.733   5.0421   5.4557   1.8477   3.5359   3.6157   7.4619   3.7786   17.799   6.9802   23.667   7.2778 -5.867847 10.08413 
1 1 1  -27   38    9 o   21.163   5.6897   5.7176   2.5462   8.9088   4.8599   2.2057   5.3483   24.709   8.3110   17.617   7.7728 7.091908 11.37935 
1 1 1  -27   38   10 o   22.209   6.0192   6.1624   2.7402   6.1624   2.7402  ?   ?    22.209   6.0192  ?   ?       ?      ? 
1 1 1  -27   38   11 o   15.220   5.7882   2.4668   2.4392   2.4668   2.4392  ?   ?    15.220   5.7882  ?   ?       ?      ? 
1 1 1  -27   38   12 o   14.470   5.1408   2.3132   1.8739   2.3132   1.8739  ?   ?    14.470   5.1408  ?   ?       ?      ? 
1 1 1  -27   38   13 o   15.387   5.8300   2.5958   2.4668   2.5958   2.4668  ?   ?    15.387   5.8300  ?   ?       ?      ? 
1 1 1  -27   38   14 o   13.114   5.2453   1.5176   2.0797   1.5176   2.0797  ?   ?    13.114   5.2453  ?   ?       ?      ? 
1 1 1  -27   38   15 o   21.793   5.6287   6.0088   2.4699   6.0088   2.4699  ?   ?    21.793   5.6287  ?   ?       ?      ? 
1 1 1  -27   38   16 o   36.046   3.8564   14.359   2.7802   14.359   2.7802  ?   ?    36.046   3.8564  ?   ?       ?      ? 
1 1 1  -27   38   17 o   18.917   6.1380   4.6633   2.6511   4.6633   2.6511  ?   ?    18.917   6.1380  ?   ?       ?      ? 
1 1 1  -27   38   18 o   8.9711   4.3012  -2.2456   2.2088  -2.2456   2.2088  ?   ?    8.9711   4.3012  ?   ?       ?      ? 
1 1 1  -27   38   19 o   13.820   4.7281   2.2303   1.5729   2.2303   1.5729  ?   ?    13.820   4.7281  ?   ?       ?      ? 
1 1 1  -27   38   20 o   17.176   6.2456   3.9598   2.7802   3.9598   2.7802  ?   ?    17.176   6.2456  ?   ?       ?      ? 
1 1 1  -27   38   21 o   20.865   6.3434   6.2208   2.8815   6.2208   2.8815  ?   ?    20.865   6.3434  ?   ?       ?      ? 
1 1 1  -27   39    1 o   18.817   5.1845   4.1291   2.0635   2.1381   4.1503   6.0979   4.1042   16.470   7.0548   21.163   7.5990 -4.692844 10.36890 
1 1 1  -27   39    2 o   15.139   4.9476  -0.7695   2.4858  -0.0031   4.4390  -1.7449   5.6494   14.982   6.8061   15.295   7.1828 -0.3128166 9.895213 
1 1 1  -27   39    3 o   14.953   4.9118  -1.1480   2.5094  -0.5468   4.5527  -1.8862   5.5910   14.744   6.7611   15.162   7.1268 -0.4175301 9.823666 
1 1 1  -27   39    4 o   22.099   5.8476   6.7334   2.2864   5.2224   3.5758   9.4126   6.3406   20.028   7.1028   24.169   9.2913 -4.140505 11.69516 
1 1 1  -27   39    5 o   27.611   6.0080   11.321   2.5643   11.022   4.7217   11.677   5.6125   27.793   8.0384   27.428   8.9314 0.3658180 12.01607 
1 1 1  -27   39    6 o   14.692   4.7210   0.0049   2.0707   1.0783   4.8906  -0.7834   3.5912   16.225   7.2728   13.158   6.0215 3.067900 9.442065 
1 1 1  -27   39    7 o   15.685   4.9054   1.1101   2.1132   1.9108   3.4652  -0.1413   5.4159   15.491   6.5327   15.878   7.3194 -0.3874369 9.810725 
1 1 1  -27   39    8 o   14.192   4.5798  -1.3834   2.1832  -5.3330   4.7985   1.9139   4.0059   12.380   6.0297   16.004   6.8950 -3.624187 9.159567 
1 1 1  -27   39    9 o   32.842   6.9063   14.085   4.3930   14.085   4.3930  ?   ?    32.842   6.9063  ?   ?       ?      ? 
1 1 1  -27   39   10 o   6.0688   3.0188  -3.3393   1.4377  -3.3393   1.4377  ?   ?    6.0688   3.0188  ?   ?       ?      ? 
1 1 1  -27   39   11 o   10.787   4.7746  -0.0737   2.0398  -0.0737   2.0398  ?   ?    10.787   4.7746  ?   ?       ?      ? 
1 1 1  -27   39   12 o   13.728   5.1807   1.9630   1.9415   1.9630   1.9415  ?   ?    13.728   5.1807  ?   ?       ?      ? 
1 1 1  -27   39   13 o   19.322   5.2751   4.6264   2.0951   4.6264   2.0951  ?   ?    19.322   5.2751  ?   ?       ?      ? 
1 1 1  -27   39   14 o   13.004   5.4671   1.2134   2.4146   1.2134   2.4146  ?   ?    13.004   5.4671  ?   ?       ?      ? 
1 1 1  -27   39   15 o   9.2101   4.2060  -0.7158   1.7418  -0.7158   1.7418  ?   ?    9.2101   4.2060  ?   ?       ?      ? 
1 1 1  -27   39   16 o   14.561   5.4922   2.3869   2.1811   2.3869   2.1811  ?   ?    14.561   5.4922  ?   ?       ?      ? 
1 1 1  -27   39   17 o   11.325   4.9039   0.5069   2.0459   0.5069   2.0459  ?   ?    11.325   4.9039  ?   ?       ?      ? 
1 1 1  -27   39   18 o   22.964   5.0082   6.4788   2.2364   6.4788   2.2364  ?   ?    22.964   5.0082  ?   ?       ?      ? 
1 1 1  -27   39   19 o   18.880   6.3517   4.9951   2.8385   4.9951   2.8385  ?   ?    18.880   6.3517  ?   ?       ?      ? 
1 1 1  -27   39   20 o   17.494   5.5081   4.0735   2.1473   4.0735   2.1473  ?   ?    17.494   5.5081  ?   ?       ?      ? 
1 1 1  -27   40    1 o   19.763   5.3563   4.1796   2.3110   10.009   5.1210  -0.6144   4.2117   25.436   8.5314   14.091   6.4788 11.34573 10.71256 
1 1 1  -27   40    2 o   23.182   5.6461   7.5048   2.5932   12.435   5.0258   2.2487   5.3576   29.022   8.2610   17.341   7.6988 11.68039 11.29227 
1 1 1  -27   40    3 o   14.876   4.7740   0.3863   2.0426   0.6728   3.2348  -0.1044   5.5419   13.826   6.0761   15.926   7.3651 -2.099634 9.548018 
1 1 1  -27   40    4 o   16.070   4.9169   1.9131   2.0522   2.5713   4.2424   1.2964   3.9752   16.792   7.1605   15.348   6.7402 1.443880 9.833815 
1 1 1  -27   40    5 o   19.120   5.7464   4.3629   2.5871   2.8969   4.3192   6.5526   6.4512   17.156   7.2669   21.084   8.9036 -3.928770 11.49272 
1 1 1  -27   40    6 o   18.609   5.6437   3.7698   2.6329   1.9108   4.7923   6.0365   5.8429   16.619   7.3420   20.599   8.5732 -3.979872 11.28733 
1 1 1  -27   40    7 o   12.952   4.3773  -3.3165   2.2822  -4.9029   5.0842  -2.0244   4.1411   12.888   6.2576   13.016   6.1226 -0.1282091 8.754599 
1 1 1  -27   40    8 o   16.009   5.0683   1.0520   2.4130   2.5989   4.3131  -0.9124   5.4774   16.753   7.1844   15.264   7.1509 1.488677 10.13657 
1 1 1  -27   40    9 o   22.038   4.6912   5.7016   2.0060   5.7016   2.0060  ?   ?    22.038   4.6912  ?   ?       ?      ? 
1 1 1  -27   40   10 o   9.8499   4.5601  -1.0691   2.1320  -1.0691   2.1320  ?   ?    9.8499   4.5601  ?   ?       ?      ? 
1 1 1  -27   40   11 o   18.539   5.5373   4.3469   2.2088   4.3469   2.2088  ?   ?    18.539   5.5373  ?   ?       ?      ? 
1 1 1  -27   40   12 f   9.5553   4.4961  -1.6497   2.2364  -1.6497   2.2364  ?   ?    9.5553   4.4961  ?   ?       ?      ? 
1 1 1  -27   40   13 o   29.766   4.2365   9.9441   2.5221   9.9441   2.5221  ?   ?    29.766   4.2365  ?   ?       ?      ? 
1 1 1  -27   40   14 o   30.750   3.6464   10.359   2.2426   10.359   2.2426  ?   ?    30.750   3.6464  ?   ?       ?      ? 
1 1 1  -27   40   15 f   13.478   5.7393   1.3732   2.7187   1.3732   2.7187  ?   ?    13.478   5.7393  ?   ?       ?      ? 
1 1 1  -27   40   16 o   21.208   5.0306   5.5572   2.1043   5.5572   2.1043  ?   ?    21.208   5.0306  ?   ?       ?      ? 
1 1 1  -27   40   17 o   8.5877   4.1770  -3.0198   2.2825  -3.0198   2.2825  ?   ?    8.5877   4.1770  ?   ?       ?      ? 
1 1 1  -27   40   18 o   10.930   4.8629   0.1167   2.1504   0.1167   2.1504  ?   ?    10.930   4.8629  ?   ?       ?      ? 
1 1 1  -27   41    1 o   23.531   5.7166   8.6023   2.3011   9.6061   4.8138   7.6831   4.4083   24.638   8.2715   22.424   7.8930 2.214540 11.43318 
1 1 1  -27   41    2 o   18.264   5.3014   3.6413   2.3981   6.3990   4.2455   0.0614   5.5112   20.853   7.7031   15.675   7.2857 5.177602 10.60279 
1 1 1  -27   41    3 o   16.388   5.2425   1.6800   2.4894   0.9462   4.2025   2.7464   6.1071   15.034   6.7402   17.743   8.0314 -2.708452 10.48492 
1 1 1  -27   41    4 o   13.154   4.0692   0.5571   1.4526   1.3793   2.4883  -0.5960   3.4898   13.417   5.5901   12.891   5.9147 0.5264750 8.138338 
1 1 1  -27   41    5 o   22.750   6.0920   8.1057   2.7872   3.5574   4.9981   13.839   6.3007   17.747   7.6745   27.754   9.4631 -10.00665 12.18394 
1 1 1  -27   41    6 o   19.882   5.8070   5.9080   2.6404   5.8675   4.7063   5.9597   6.0150   19.894   7.9130   19.869   8.5012 0.2488708E-01 11.61408 
1 1 1  -27   41    7 o   15.641   5.0021   1.2933   2.3449   2.2641   5.1517   0.4823   4.3039   16.645   7.4625   14.637   6.6631 2.007794 10.00427 
1 1 1  -27   41    8 o   14.261   4.6669  -0.2355   2.2011   0.3287   3.8031  -1.0107   5.2255   13.924   6.3184   14.598   6.8699 -0.6739674 9.333707 
1 1 1  -27   41    9 o   12.945   5.0950   1.5974   1.9323   1.5974   1.9323  ?   ?    12.945   5.0950  ?   ?       ?      ? 
1 1 1  -27   41   10 f   16.435   5.9840   3.2932   2.5528   3.2932   2.5528  ?   ?    16.435   5.9840  ?   ?       ?      ? 
1 1 1  -27   41   11 o   12.345   5.3971   0.5069   2.5252   0.5069   2.5252  ?   ?    12.345   5.3971  ?   ?       ?      ? 
1 1 1  -27   41   12 o   31.927   3.2907   11.004   2.1012   11.004   2.1012  ?   ?    31.927   3.2907  ?   ?       ?      ? 
1 1 1  -27   41   13 o   14.807   5.8159   2.4760   2.5129   2.4760   2.5129  ?   ?    14.807   5.8159  ?   ?       ?      ? 
1 1 1  -27   41   14 o   11.202   4.8106   0.5745   1.9384   0.5745   1.9384  ?   ?    11.202   4.8106  ?   ?       ?      ? 
1 1 1  -27   41   15 o   7.7194   3.6611  -1.4346   1.5237  -1.4346   1.5237  ?   ?    7.7194   3.6611  ?   ?       ?      ? 
1 1 1  -27   41   16 o   16.231   6.0830   3.4253   2.6665   3.4253   2.6665  ?   ?    16.231   6.0830  ?   ?       ?      ? 
1 1 1  -27   41   17 o   8.7514   4.0209  -0.6605   1.6189  -0.6605   1.6189  ?   ?    8.7514   4.0209  ?   ?       ?      ? 
1 1 1  -27   42    1 o   15.694   4.4915   2.0798   1.6041  -0.3840   2.8754   5.1886   3.6280   12.037   5.4708   19.351   7.1251 -7.313697 8.983087 
1 1 1  -27   42    2 o   12.705   4.1563  -1.5978   1.8500  -4.9736   4.4728   0.7834   3.1549   11.812   5.7655   13.598   5.9882 -1.786021 8.312590 
1 1 1  -27   42    3 o   15.737   4.7518   1.4216   2.0362   3.7755   3.2563  -2.5068   5.4344   17.305   6.6572   14.169   6.7822 3.135911 9.503538 
1 1 1  -27   42    4 o   20.755   5.8723   6.6863   2.6184   6.8598   4.5496   6.4512   6.1686   21.185   7.9445   20.325   8.6498 0.8598118 11.74456 
1 1 1  -27   42    5 o   17.409   5.2090   3.3284   2.2503   2.0613   5.1548   4.3100   3.9936   16.638   7.4620   18.181   7.2701 -1.542952 10.41800 
1 1 1  -27   42    6 o   16.053   5.1209   1.5131   2.1673  -0.4669   3.3669   5.0903   6.0826   12.792   5.8443   19.313   8.4105 -6.521283 10.24171 
1 1 1  -27   42    7 o   17.002   5.2307   2.8968   2.2027   1.8186   3.5881   4.6111   5.7047   15.163   6.5290   18.841   8.1740 -3.678189 10.46147 
1 1 1  -27   42    8 o   16.945   5.2432   2.7138   2.2857   5.5818   5.5818   0.7250   3.8707   19.508   8.2621   14.382   6.4579 5.125491 10.48650 
1 1 1  -27   42    9 o   14.937   5.8779   2.4668   2.5713   2.4668   2.5713  ?   ?    14.937   5.8779  ?   ?       ?      ? 
1 1 1  -27   42   10 o   14.820   5.2359   2.6235   1.9415   2.6235   1.9415  ?   ?    14.820   5.2359  ?   ?       ?      ? 
1 1 1  -27   42   11 o   25.637   4.9952   7.9995   2.4699   7.9995   2.4699  ?   ?    25.637   4.9952  ?   ?       ?      ? 
1 1 1  -27   42   12 o   14.931   5.7866   2.5928   2.4699   2.5928   2.4699  ?   ?    14.931   5.7866  ?   ?       ?      ? 
1 1 1  -27   42   13 o   13.029   4.8076   1.8678   1.6527   1.8678   1.6527  ?   ?    13.029   4.8076  ?   ?       ?      ? 
1 1 1  -27   42   14 o   10.387   4.6670  -0.1567   2.0244  -0.1567   2.0244  ?   ?    10.387   4.6670  ?   ?       ?      ? 
1 1 1  -27   42   15 o   14.219   5.8492   2.1811   2.6757   2.1811   2.6757  ?   ?    14.219   5.8492  ?   ?       ?      ? 
1 1 1  -27   43    1 o   14.301   4.8003  -1.1044   2.5551  -1.0783   4.4421  -1.1397   6.0150   13.554   6.3658   15.048   7.1866 -1.494131 9.600529 
1 1 1  -27   43    2 o   15.947   4.5983   2.2293   1.8442   4.6019   3.1027  -1.2472   4.5466   18.299   6.6035   13.595   6.4008 4.704558 9.196563 
1 1 1  -27   43    3 o   16.180   5.1868   1.3170   2.6889   4.1103   4.9183  -2.0521   5.9320   17.767   7.6470   14.594   7.0095 3.172952 10.37354 
1 1 1  -27   43    4 o   16.199   5.1087   2.2116   2.4049   3.1457   4.5128   1.1459   5.1487   16.759   7.2704   15.638   7.1790 1.120975 10.21749 
1 1 1  -27   43    5 o   20.486   4.7124   5.8833   1.5785   4.5404   2.9645   7.4127   3.3761   18.222   6.4667   22.749   6.8563 -4.527319 9.424757 
1 1 1  -27   43    6 o   17.667   5.2728   4.0304   2.3141   5.5019   4.4175   2.4115   4.8599   19.063   7.6364   16.271   7.2728 2.791349 10.54555 
1 1 1  -27   43    7 o   21.637   5.7231   7.5780   2.6471   11.698   5.0627   3.0628   5.5480   26.227   8.4793   17.047   7.6889 9.179979 11.44628 
1 1 1  -27   43    8 o   25.814   4.7410   7.9749   2.3562   7.9749   2.3562  ?   ?    25.814   4.7410  ?   ?       ?      ? 
1 1 1  -27   43    9 o   15.028   5.9464   2.5897   2.6450   2.5897   2.6450  ?   ?    15.028   5.9464  ?   ?       ?      ? 
1 1 1  -27   43   10 o   18.096   5.4708   4.2148   2.1473   4.2148   2.1473  ?   ?    18.096   5.4708  ?   ?       ?      ? 
1 1 1  -27   43   11 o   11.061   4.7058   0.6513   1.8248   0.6513   1.8248  ?   ?    11.061   4.7058  ?   ?       ?      ? 
1 1 1  -27   43   12 o   13.824   5.5480   2.0306   2.3378   2.0306   2.3378  ?   ?    13.824   5.5480  ?   ?       ?      ? 
1 1 1  -27   43   13 f   15.028   6.3835   2.5098   3.3485   2.5098   3.3485  ?   ?    15.028   6.3835  ?   ?       ?      ? 
1 1 1  -27   44    1 o   14.749   4.7941   0.5799   2.1005  -1.7572   3.4376   4.2516   5.4006   11.699   5.5251   17.799   7.8362 -6.099813 9.588195 
1 1 1  -27   44    2 o   18.708   5.4082   5.2777   2.2635   5.2931   5.0749   5.2654   4.0858   18.652   7.8878   18.763   7.4013 -0.1109962 10.81647 
1 1 1  -27   44    3 o   19.643   7.7086   6.0979   4.4114   6.0979   4.4114  ?   ?    19.643   7.7086  ?   ?       ?      ? 
1 1 1  -27   44    4 o   25.606   6.9833   9.4679   3.6741   9.4679   3.6741  ?   ?    25.606   6.9833  ?   ?       ?      ? 
1 1 1  -27   44    5 o   11.547   5.6453  -4.6172   4.3407  -4.6172   4.3407  ?   ?    11.547   5.6453  ?   ?       ?      ? 
1 1 1  -27   44    6 o   15.364   4.9046   1.5577   2.2487   0.1812   4.1718   3.1672   4.8783   13.974   6.4347   16.754   7.4038 -2.780233 9.809241 
1 1 1  -27   44    7 o   20.642   5.9613   7.5876   2.7438   7.3236   4.4759   8.0056   7.0902   21.006   7.8794   20.277   8.9477 0.7288265 11.92257 
1 1 1  -27   44    8 o   7.9603   3.6361  -0.5714   1.3025  -0.5714   1.3025  ?   ?    7.9603   3.6361  ?   ?       ?      ? 
1 1 1  -27   44    9 o   12.870   4.7635   1.8401   1.6251   1.8401   1.6251  ?   ?    12.870   4.7635  ?   ?       ?      ? 
1 1 1  -27   44   10 o   8.5086   4.1408  -2.9092   2.2487  -2.9092   2.2487  ?   ?    8.5086   4.1408  ?   ?       ?      ? 
1 1 1  -27   45    1 o   13.915   4.7727  -1.8963   2.6355  -4.7954   4.3991   2.4361   6.5741   11.366   5.5923   16.464   7.7357 -5.098348 9.545433 
1 1 1  -27   45    2 o   29.591   5.8960   14.681   2.5363   18.238   5.8214   11.935   4.4943   32.173   8.7972   27.009   7.8525 5.164095 11.79208 
1 1 1  -27   45    3 o   14.059   6.3464   1.1182   3.7878   1.1182   3.7878  ?   ?    14.059   6.3464  ?   ?       ?      ? 
1 1 1  -27   45    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   45    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   45    6 o   16.467   7.7802   0.0000   0.0000  ?   ?    2.4515   6.8229  ?   ?    16.467   7.7802      ?      ? 
1 1 1  -26    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    0    7 o  127.896   2.2931  163.919   5.8614  163.919   5.8614  163.919   5.8614  127.896   2.2931  127.896   2.2931 0.000000 0.000000 
1 1 1  -26    0    8 o   70.946   2.0998   50.516   2.9737   50.516   2.9737   50.516   2.9737   70.946   2.0998   70.946   2.0998 0.000000 0.000000 
1 1 1  -26    0    9 o  100.413   2.2450  101.103   4.5035  101.103   4.5035  101.103   4.5035  100.413   2.2450  100.413   2.2450 0.000000 0.000000 
1 1 1  -26    0   10 o   97.209   2.1434   94.743   4.1626   94.743   4.1626   94.743   4.1626   97.209   2.1434   97.209   2.1434 0.000000 0.000000 
1 1 1  -26    0   11 f   97.916   2.1105   96.123   4.1288   96.123   4.1288   96.123   4.1288   97.916   2.1105   97.916   2.1105 0.000000 0.000000 
1 1 1  -26    0   12 o   63.464   1.8039   40.412   2.2856   40.412   2.2856   40.412   2.2856   63.464   1.8039   63.464   1.8039 0.000000 0.000000 
1 1 1  -26    0   13 o   8.9095   5.2125   0.9830   1.5237   0.9830   1.5237   0.9830   1.5237   8.9095   5.2125   8.9095   5.2125 0.000000 0.000000 
1 1 1  -26    0   14 o   8.8810   5.3686   0.8264   1.7111   0.8264   1.7111   0.8264   1.7111   8.8810   5.3686   8.8810   5.3686 0.000000 0.000000 
1 1 1  -26    0   15 o   36.072   2.2363   13.185   1.6005   13.185   1.6005   13.185   1.6005   36.072   2.2363   36.072   2.2363 0.000000 0.000000 
1 1 1  -26    0   16 o   17.782   6.0463   4.1318   1.9231   4.1318   1.9231   4.1318   1.9231   17.782   6.0463   17.782   6.0463 0.000000 0.000000 
1 1 1  -26    0   17 o   71.781   2.0494   51.748   2.9368   51.748   2.9368   51.748   2.9368   71.781   2.0494   71.781   2.0494 0.000000 0.000000 
1 1 1  -26    0   18 o   21.456   4.4839   5.1947   1.6957   5.1947   1.6957   5.1947   1.6957   21.456   4.4839   21.456   4.4839 0.000000 0.000000 
1 1 1  -26    0   19 o   51.314   2.0636   26.521   2.1105   26.521   2.1105   26.521   2.1105   51.314   2.0636   51.314   2.0636 0.000000 0.000000 
1 1 1  -26    0   20 o   48.787   2.4659   24.066   2.3931   24.066   2.3931   24.066   2.3931   48.787   2.4659   48.787   2.4659 0.000000 0.000000 
1 1 1  -26    0   21 o   28.763   3.7259   8.7521   2.0859   8.7521   2.0859   8.7521   2.0859   28.763   3.7259   28.763   3.7259 0.000000 0.000000 
1 1 1  -26    0   22 o   59.502   2.3050   35.697   2.7341   35.697   2.7341   35.697   2.7341   59.502   2.3050   59.502   2.3050 0.000000 0.000000 
1 1 1  -26    0   23 o   20.991   5.6020   5.3238   2.0275   5.3238   2.0275   5.3238   2.0275   20.991   5.6020   20.991   5.6020 0.000000 0.000000 
1 1 1  -26    0   24 o   92.880   2.7239   87.079   5.0504   87.079   5.0504   87.079   5.0504   92.880   2.7239   92.880   2.7239 0.000000 0.000000 
1 1 1  -26    0   25 o   35.829   3.3738   13.326   2.3777   13.326   2.3777   13.326   2.3777   35.829   3.3738   35.829   3.3738 0.000000 0.000000 
1 1 1  -26    0   26 o   15.651   6.4622   3.5604   1.9968   3.5604   1.9968   3.5604   1.9968   15.651   6.4622   15.651   6.4622 0.000000 0.000000 
1 1 1  -26    0   27 o   70.748   2.2433   50.556   3.1672   50.556   3.1672   50.556   3.1672   70.748   2.2433   70.748   2.2433 0.000000 0.000000 
1 1 1  -26    0   28 o   37.410   2.7350   14.374   2.0244   14.374   2.0244   14.374   2.0244   37.410   2.7350   37.410   2.7350 0.000000 0.000000 
1 1 1  -26    0   29 o   86.010   2.4025   74.874   4.1257   74.874   4.1257   74.874   4.1257   86.010   2.4025   86.010   2.4025 0.000000 0.000000 
1 1 1  -26    0   30 o   7.4188   4.8253   0.1014   1.6681   0.1014   1.6681   0.1014   1.6681   7.4188   4.8253   7.4188   4.8253 0.000000 0.000000 
1 1 1  -26    0   31 o   13.994   6.8706   3.1764   2.2671   3.1764   2.2671   3.1764   2.2671   13.994   6.8706   13.994   6.8706 0.000000 0.000000 
1 1 1  -26    0   32 o   13.408   6.9031   2.9706   2.3409   2.9706   2.3409   2.9706   2.3409   13.408   6.9031   13.408   6.9031 0.000000 0.000000 
1 1 1  -26    0   33 o   5.6786   3.9197  -0.7588   1.4039  -0.7588   1.4039  -0.7588   1.4039   5.6786   3.9197   5.6786   3.9197 0.000000 0.000000 
1 1 1  -26    0   34 o   24.754   5.6571   7.4588   2.4361   7.4588   2.4361   7.4588   2.4361   24.754   5.6571   24.754   5.6571 0.000000 0.000000 
1 1 1  -26    0   35 f   12.646   6.1843   2.6665   1.8340   2.6665   1.8340   2.6665   1.8340   12.646   6.1843   12.646   6.1843 0.000000 0.000000 
1 1 1  -26    0   36 o   25.614   4.0223   7.2776   1.9415   7.2776   1.9415   7.2776   1.9415   25.614   4.0223   25.614   4.0223 0.000000 0.000000 
1 1 1  -26    0   37 f   4.6170   3.3274  -1.7541   1.3517  -1.7541   1.3517  -1.7541   1.3517   4.6170   3.3274   4.6170   3.3274 0.000000 0.000000 
1 1 1  -26    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    1    6 o   61.406   2.6289   0.0000   0.0000  ?   ?    37.816   3.2287  ?   ?    61.406   2.6289      ?      ? 
1 1 1  -26    1    7 o  103.929   1.5903  108.135   2.3350  103.170   4.5128  113.458   4.8384  101.462   2.2239  106.396   2.2738 -4.933479 3.180504 
1 1 1  -26    1    8 o   18.096   3.3777   3.4003   0.8673   3.0966   1.5636   3.7786   1.9476   17.201   4.4955   18.991   5.0422 -1.790159 6.755304 
1 1 1  -26    1    9 o   32.570   2.1995   10.657   1.0125   10.583   1.9814   10.734   2.0705   32.458   3.0523   32.682   3.1677 -0.2243347 4.398932 
1 1 1  -26    1   10 o   67.484   1.3894   45.542   1.3200   47.241   2.8232   44.049   2.4791   68.658   2.0560   66.311   1.8693 2.347626 2.778715 
1 1 1  -26    1   11 f   64.434   1.5289   41.670   1.3874   40.649   2.9030   42.606   2.6573   63.667   2.2798   65.200   2.0378 -1.532761 3.057822 
1 1 1  -26    1   12 o   72.505   1.3527   52.602   1.3831   54.506   2.9215   50.891   2.6266   73.743   1.9808   71.266   1.8428 2.476822 2.705464 
1 1 1  -26    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    1   14 o   96.508   2.0117   93.407   3.8830   93.407   3.8830  ?   ?    96.508   2.0117  ?   ?       ?      ? 
1 1 1  -26    1   15 o   55.040   1.4551   29.864   1.1096   35.184   2.6173   25.949   1.9261   59.207   2.2103   50.872   1.8931 8.335331 2.910235 
1 1 1  -26    1   16 o   68.691   1.3428   46.373   1.2778   56.479   3.0259   38.987   2.2118   75.025   2.0166   62.358   1.7735 12.66752 2.685525 
1 1 1  -26    1   17 o   22.120   2.5425   4.9827   0.7650   6.5464   1.6988   3.7018   1.3916   25.458   3.3365   18.782   3.8373 6.676119 5.085008 
1 1 1  -26    1   18 o   54.892   1.5925   30.282   1.2334   27.273   2.4054   33.448   2.5313   52.086   2.3090   57.697   2.1936 -5.610439 3.184915 
1 1 1  -26    1   19 o   97.956   1.5039   96.498   2.0687   95.478   4.4237   97.395   3.8861   97.435   2.2701   98.477   1.9731 -1.041618 3.007709 
1 1 1  -26    1   20 o   48.046   1.7182   23.216   1.1652   25.547   2.4146   21.043   2.2518   50.378   2.3965   45.714   2.4629 4.664040 3.436379 
1 1 1  -26    1   21 o   33.194   2.3420   11.174   1.0990   10.755   2.1873   11.597   2.2088   32.563   3.3585   33.826   3.2649 -1.263355 4.683930 
1 1 1  -26    1   22 o   28.366   2.2727   8.1823   0.8953   8.3313   1.6251   7.9995   1.9937   28.701   2.8311   28.032   3.5562 0.6685696 4.545498 
1 1 1  -26    1   23 o   50.896   1.7440   26.068   1.2314   18.936   2.2702   34.523   2.6911   43.281   2.6227   58.512   2.2996 -15.23170 3.488040 
1 1 1  -26    1   24 o   9.4759   2.8788  -0.0652   0.6735  -0.4239   1.1612   0.4301   1.6036   8.0151   3.5695   10.937   4.5177 -2.921710 5.757680 
1 1 1  -26    1   25 o   24.736   2.9748   6.6564   0.9754   9.6031   2.0060   3.8676   1.8985   30.640   3.2735   18.833   4.9681 11.80724 5.949639 
1 1 1  -26    1   26 o   55.110   1.9079   30.901   1.4862   31.125   3.0351   30.686   2.9123   55.289   2.7448   54.931   2.6508 0.3585014 3.815866 
1 1 1  -26    1   27 o   57.208   1.5316   32.909   1.2267   36.323   2.7402   30.142   2.2211   59.830   2.2900   54.586   2.0345 5.244156 3.063182 
1 1 1  -26    1   28 f   42.061   1.9805   18.110   1.1778   18.493   2.3931   17.738   2.3194   42.494   2.8158   41.627   2.7859 0.8669167 3.961028 
1 1 1  -26    1   29 o   53.509   1.7941   29.279   1.3563   30.628   2.7034   27.921   2.7218   54.778   2.4676   52.241   2.6050 2.536877 3.588194 
1 1 1  -26    1   30 o   53.400   1.6714   29.201   1.2572   26.152   2.5068   32.268   2.5221   50.540   2.4800   56.260   2.2415 -5.719913 3.342823 
1 1 1  -26    1   31 o   15.084   3.9433   2.2784   1.1241   2.7126   2.2149   1.8309   2.2825   15.847   5.5931   14.321   5.5602 1.526689 7.886588 
1 1 1  -26    1   32 o   73.857   1.7091   56.071   1.7845   56.362   3.5205   55.772   3.6188   74.085   2.3760   73.629   2.4575 0.4558792 3.418251 
1 1 1  -26    1   33 o   30.910   1.9077   9.8788   0.8290   8.9794   1.5299   10.942   1.8094   29.426   2.5995   32.394   2.7928 -2.968510 3.815358 
1 1 1  -26    1   34 o   36.555   2.5844   14.437   1.3345   13.646   2.5743   15.289   2.7709   35.541   3.6216   37.569   3.6878 -2.028027 5.168770 
1 1 1  -26    1   35 o   34.130   2.6237   12.845   1.2499   13.428   2.3409   12.177   2.6819   35.272   3.3183   32.988   4.0649 2.283558 5.247348 
1 1 1  -26    1   36 o   12.225   3.4300   1.3696   0.8720   1.2595   1.5790   1.5053   1.9476   11.736   4.6100   12.715   5.0800 -0.9788818 6.859949 
1 1 1  -26    1   37 o   6.9306   2.3492  -1.7701   0.6657  -2.7095   1.2841  -0.7588   1.3824   5.8717   2.9101   7.9896   3.6886 -2.117879 4.698370 
1 1 1  -26    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    2    6 f   56.327   3.5505   0.0000   0.0000  ?   ?    31.897   3.9997  ?   ?    56.327   3.5505      ?      ? 
1 1 1  -26    2    7 o   95.407   1.4769   91.107   1.9901   88.028   3.8339   94.430   4.1380   93.736   2.0450   97.077   2.1313 -3.341011 2.953723 
1 1 1  -26    2    8 o   23.759   2.9149   6.0088   0.9151   7.4803   1.7050   4.3039   1.9753   27.288   3.1240   20.230   4.9221 7.057882 5.829756 
1 1 1  -26    2    9 o   89.166   1.4983   79.732   1.8877   83.051   3.7571   76.379   3.7939   91.038   2.0635   87.294   2.1731 3.743462 2.996678 
1 1 1  -26    2   10 o   45.903   1.6444   21.126   1.0673   20.782   2.1074   21.479   2.1627   45.525   2.3145   46.281   2.3365 -0.7562904 3.288797 
1 1 1  -26    2   11 o   99.016   1.8242   98.186   2.4797   99.883   5.7999   96.918   4.3315   99.713   2.9083   98.318   2.2028 1.395248 3.648369 
1 1 1  -26    2   12 o   98.045   1.4033   95.394   1.9216  120.527   4.2762   74.883   3.4898  109.660   1.9498   86.430   2.0189 23.23045 2.806653 
1 1 1  -26    2   13 o   19.072   2.8871   3.9204   0.7612   2.4607   1.6988   5.1057   1.3793   15.619   4.8955   22.525   3.0618 -6.905446 5.774159 
1 1 1  -26    2   14 o   41.309   1.5248   16.871   0.8791   20.834   2.0029   13.772   1.5667   45.566   2.1978   37.051   2.1143 8.514816 3.049695 
1 1 1  -26    2   15 o   74.364   1.2521   54.599   1.2966   70.134   2.9553   42.455   2.3101   83.647   1.7665   65.080   1.7748 18.56721 2.504117 
1 1 1  -26    2   16 o   49.958   1.5722   25.061   1.0986   25.061   2.4023   25.061   2.0244   49.940   2.4052   49.975   2.0254 -0.3516006E-01 3.144415 
1 1 1  -26    2   17 o  114.962   1.5647  132.761   2.5433  131.875   5.1395  133.629   5.0350  114.575   2.2428  115.348   2.1825 -0.7734375 3.129489 
1 1 1  -26    2   18 f   43.941   1.5654   19.374   0.9714   18.444   1.8647   20.386   2.0275   42.846   2.1761   45.037   2.2509 -2.191227 3.130816 
1 1 1  -26    2   19 o   11.450   2.9675   0.7288   0.7119  -0.7588   1.6220   1.8924   1.2687   9.2708   4.1708   13.629   4.2225 -4.358303 5.935073 
1 1 1  -26    2   20 o   12.318   3.3848   1.0110   0.8201   0.9155   1.4008   1.1459   1.9784   11.405   4.3721   13.230   5.1684 -1.825379 6.769584 
1 1 1  -26    2   21 o   70.188   1.6227   49.998   1.5877   54.672   3.0044   44.759   3.3669   73.745   2.0370   66.631   2.5265 7.114540 3.245430 
1 1 1  -26    2   22 o   66.219   2.2685   0.0000   0.0000  ?   ?    44.172   3.0044  ?   ?    66.219   2.2685      ?      ? 
1 1 1  -26    2   23 o   20.511   2.9881   4.5595   0.8496   6.1348   1.6343   2.8539   1.7695   24.553   3.3281   16.468   4.9637 8.084890 5.976192 
1 1 1  -26    2   24 o   52.697   1.6251   28.240   1.1975   31.039   2.2979   25.193   2.5006   55.492   2.0704   49.902   2.5055 5.589718 3.250258 
1 1 1  -26    2   25 o   79.980   1.6760   64.090   1.8607   59.047   3.2778   70.711   4.3039   76.465   2.1433   83.495   2.5773 -7.030441 3.352083 
1 1 1  -26    2   26 o   16.402   3.8670   2.7903   1.0543   3.1273   2.1320   2.4607   2.0859   17.121   5.4993   15.683   5.4381 1.438039 7.733976 
1 1 1  -26    2   27 o   10.965   3.2665  -0.0991   0.9174  -1.4285   1.7971   1.2872   1.8739   8.9423   4.1579   12.989   5.0390 -4.046317 6.532991 
1 1 1  -26    2   28 o   30.805   2.4295   10.028   1.0231   11.744   1.9200   8.0701   2.1903   33.856   2.8355   27.755   3.9459 6.101337 4.859027 
1 1 1  -26    2   29 o   32.690   2.7019   11.286   1.2364   9.6614   2.4975   12.878   2.4484   30.214   4.1331   35.165   3.4812 -4.951286 5.403803 
1 1 1  -26    2   30 o   12.912   3.4183   1.5010   0.8443   1.6220   1.6251   1.3701   1.7572   13.068   4.7728   12.756   4.8948 0.3122091 6.836571 
1 1 1  -26    2   31 o   17.700   3.8640   3.6183   1.0635   3.4499   2.1012   3.7908   2.1535   17.327   5.4474   18.074   5.4816 -0.7469921 7.727959 
1 1 1  -26    2   32 o   8.9549   2.8760  -0.6931   0.7918  -0.4731   1.4561  -0.9554   1.7357   8.8131   3.9590   9.0968   4.1727 -0.2837543 5.751966 
1 1 1  -26    2   33 o   14.604   3.0957   1.6580   0.9295  -1.5882   1.9046   4.7524   1.8155   8.8808   4.1705   20.327   4.5762 -11.44664 6.191471 
1 1 1  -26    2   34 f   11.764   3.5557   0.2001   1.0986   1.7234   2.2426  -1.2626   2.1535   13.730   5.4619   9.7976   4.5540 3.932345 7.111374 
1 1 1  -26    2   35 f   15.776   3.8870   2.9341   1.0513   2.0552   1.8493   4.0919   2.4361   13.712   5.0804   17.840   5.8842 -4.127865 7.773935 
1 1 1  -26    2   36 o   25.254   2.8512   7.2577   0.9793   7.5971   1.8340   6.8690   2.1012   26.364   3.4782   24.143   4.5189 2.220686 5.702449 
1 1 1  -26    2   37 o   9.4422   2.9247  -1.3359   0.8793  -4.1902   1.7695   1.4838   1.7480   6.5552   3.2730   12.329   4.8481 -5.774047 5.849498 
1 1 1  -26    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    3    6 o   70.295   1.5120   49.416   1.4974   51.367   3.1887   47.690   2.8232   71.594   2.2270   68.995   2.0459 2.598679 3.024078 
1 1 1  -26    3    7 o   24.690   3.0333   6.3563   1.0105   4.1718   1.9415   8.7275   2.1074   19.923   4.8999   29.457   3.5770 -9.534241 6.066669 
1 1 1  -26    3    8 o   89.923   1.5495   80.666   1.9619   73.332   3.6587   89.146   4.2301   85.541   2.1386   94.305   2.2428 -8.763748 3.098980 
1 1 1  -26    3    9 o   37.846   1.8861   14.340   1.0070   15.277   2.1289   13.498   1.9108   39.014   2.7284   36.679   2.6048 2.335480 3.772107 
1 1 1  -26    3   10 f   56.135   1.4519   31.593   1.1517   31.003   2.3409   32.164   2.2671   55.616   2.1045   56.655   2.0008 -1.038212 2.903821 
1 1 1  -26    3   11 o   84.768   1.7652   65.791   1.6569   89.168   6.0027   56.878   2.2886   94.167   3.1873   75.370   1.5183 18.79687 3.530408 
1 1 1  -26    3   12 o  113.662   2.2663  129.592   5.1517  129.592   5.1517  ?   ?   113.662   2.2663  ?   ?       ?      ? 
1 1 1  -26    3   13 o   71.109   1.8857   0.0000   0.0000  ?   ?    50.688   2.6819  ?   ?    71.109   1.8857      ?      ? 
1 1 1  -26    3   14 o   95.242   1.4604   90.122   1.9442  101.268   4.3899   81.260   3.4898  100.460   2.1849   90.023   1.9383 10.43693 2.920723 
1 1 1  -26    3   15 o   82.538   1.5024   68.431   1.7497   70.373   3.4038   66.377   3.6004   83.757   2.0319   81.320   2.2137 2.437042 3.004883 
1 1 1  -26    3   16 o   71.846   1.3825   51.757   1.4008   52.436   2.9399   51.140   2.6757   72.286   2.0335   71.406   1.8736 0.8802872 2.765065 
1 1 1  -26    3   17 o   18.405   2.5380   3.5543   0.6439   5.1241   1.3455   2.1135   1.2349   22.545   2.9842   14.264   4.1062 8.280174 5.076060 
1 1 1  -26    3   18 o   89.416   1.5209   80.326   1.9231   81.488   3.8523   79.168   3.8400   90.063   2.1387   88.768   2.1629 1.295616 3.041736 
1 1 1  -26    3   19 o   46.035   1.4642   21.294   0.9520   22.972   1.9415   19.679   1.8678   47.819   2.0300   44.251   2.1104 3.568268 2.928312 
1 1 1  -26    3   20 f   57.372   1.4416   33.152   1.1656   35.626   2.3009   30.612   2.3624   59.560   1.9316   55.184   2.1405 4.376472 2.883168 
1 1 1  -26    3   21 o   57.537   1.6362   33.510   1.3184   39.549   2.6757   27.645   2.5989   62.704   2.1336   52.370   2.4813 10.33326 3.272474 
1 1 1  -26    3   22 o   21.274   3.1762   4.8917   0.9457   3.0720   1.9630   6.5833   1.8248   17.124   5.2416   25.423   3.5887 -8.299706 6.352435 
1 1 1  -26    3   23 o   61.923   1.6094   38.705   1.4007   39.315   2.6481   38.019   2.9737   62.477   2.1192   61.370   2.4227 1.106270 3.218838 
1 1 1  -26    3   24 o   46.195   1.6992   21.422   1.0699   20.632   1.8309   22.533   2.5743   45.249   2.0232   47.141   2.7305 -1.892181 3.398324 
1 1 1  -26    3   25 o   25.280   2.8923   6.9020   0.9462   7.7875   1.6589   5.7262   2.2026   27.637   3.0012   22.923   4.9452 4.713299 5.784654 
1 1 1  -26    3   26 o   38.998   1.9785   15.276   1.0769   12.635   1.9169   18.662   2.4576   35.227   2.7208   42.768   2.8732 -7.541416 3.957004 
1 1 1  -26    3   27 o   20.705   3.3564   4.6108   0.9392   5.7508   2.2548   3.7970   1.6097   22.771   5.0815   18.639   4.3863 4.132029 6.712780 
1 1 1  -26    3   28 o   66.538   1.4886   44.832   1.3994   42.344   2.7126   47.484   2.8907   64.636   2.0984   68.440   2.1119 -3.804253 2.977113 
1 1 1  -26    3   29 o   25.275   3.4000   7.0631   1.1694   6.4666   2.2518   7.7076   2.4330   24.131   4.8363   26.419   4.7801 -2.287788 6.799961 
1 1 1  -26    3   30 o   34.389   2.2632   12.372   1.0415   11.889   2.5252   12.712   1.7725   33.559   3.7623   35.218   2.5165 -1.659199 4.526348 
1 1 1  -26    3   31 o   24.575   3.3751   6.8076   1.1299   6.5956   2.1842   7.0349   2.3409   24.224   4.6752   24.927   4.8691 -0.7029228 6.750239 
1 1 1  -26    3   32 o   26.141   3.0705   7.4275   1.1006   6.1379   1.9753   9.0501   2.4852   23.442   4.3758   28.841   4.3086 -5.398642 6.140937 
1 1 1  -26    3   33 o   58.486   1.7718   34.831   1.4407   41.463   3.3546   29.838   2.5252   63.166   2.6554   53.807   2.3465 9.358364 3.543630 
1 1 1  -26    3   34 o   13.207   3.0929   1.0692   0.8872   3.8400   1.7295  -1.8493   1.8217   18.052   4.7326   8.3610   3.9832 9.691289 6.185716 
1 1 1  -26    3   35 o   18.551   3.6164   4.0420   1.0352   1.8831   1.8155   6.9059   2.4084   13.345   5.0159   23.757   5.2111 -10.41149 7.232874 
1 1 1  -26    3   36 o   11.139   3.2186   0.9214   0.7827   0.8417   1.9077   0.9769   1.3271   11.563   4.8603   10.714   4.2207 0.8486519 6.437163 
1 1 1  -26    3   37 o   17.165   3.8585   3.7977   1.0749   3.1396   2.5436   4.2793   1.8616   15.779   5.9357   18.551   4.9316 -2.772114 7.717042 
1 1 1  -26    4    1 o  118.657   3.6103  141.567   8.5678  141.567   8.5678  ?   ?   118.657   3.6103  ?   ?       ?      ? 
1 1 1  -26    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    4    5 o   73.401   2.0076   53.036   1.8750   50.261   2.9215   58.009   5.2347   70.831   2.0623   75.971   3.4452 -5.140450 4.015258 
1 1 1  -26    4    6 o   51.950   1.4592   27.288   1.0578   23.488   2.1903   30.837   2.0459   48.410   2.2623   55.489   1.8436 -7.078957 2.918316 
1 1 1  -26    4    7 o   38.838   1.7298   15.179   0.9437   12.930   1.8616   17.492   1.9139   35.903   2.5926   41.773   2.2908 -5.870110 3.459666 
1 1 1  -26    4    8 o   19.890   2.7792   4.2241   0.7862   7.0871   1.6312   1.5606   1.5176   26.561   3.0707   13.219   4.6332 13.34288 5.558358 
1 1 1  -26    4    9 o  106.266   1.6477  112.707   2.4643  103.640   4.5834  123.252   5.3299  101.674   2.2540  110.858   2.4039 -9.183945 3.295343 
1 1 1  -26    4   10 o   90.039   1.4773   81.240   1.8783   88.209   3.8461   74.588   3.6710   93.817   2.0498   86.262   2.1278 7.554474 2.954565 
1 1 1  -26    4   11 o   51.135   1.5609   26.244   1.0390   26.112   2.7064   26.327   1.6865   51.000   2.6534   51.271   1.6447 -0.2715111 3.121783 
1 1 1  -26    4   12 o  150.639   1.7491  227.460   3.7210  245.164   7.7353  211.049   7.1700  156.279   2.4748  144.999   2.4724 11.27971 3.498246 
1 1 1  -26    4   13 o   86.902   1.4258   74.944   1.7329   85.653   3.9107   66.423   3.1119   92.406   2.1160   81.397   1.9116 11.00883 2.851597 
1 1 1  -26    4   14 o   90.547   1.4957   82.314   1.9080   93.029   3.9168   72.137   3.7202   96.308   2.0335   84.786   2.1939 11.52194 2.991334 
1 1 1  -26    4   15 o   66.249   1.4911   44.065   1.3894   44.455   2.6296   43.629   2.9460   66.574   1.9750   65.924   2.2344 0.6495361 2.982140 
1 1 1  -26    4   16 o   25.099   2.2488   6.4950   0.7721   7.7015   1.4561   5.1333   1.6435   27.669   2.6313   22.528   3.6477 5.141014 4.497692 
1 1 1  -26    4   17 o   84.713   1.4980   71.895   1.7869   82.769   3.7693   62.094   3.3976   90.796   2.0757   78.630   2.1605 12.16626 2.996064 
1 1 1  -26    4   18 o   70.603   1.4803   49.797   1.4623   53.318   3.2563   46.928   2.6542   72.833   2.2355   68.372   1.9410 4.460770 2.960531 
1 1 1  -26    4   19 f   60.140   1.4714   36.314   1.2278   36.627   2.7740   36.065   2.2026   60.341   2.2986   59.940   1.8374 0.4006157 2.942707 
1 1 1  -26    4   20 o   71.509   1.5187   51.500   1.5314   56.214   3.0720   46.814   3.0536   74.795   2.0536   68.224   2.2379 6.570503 3.037359 
1 1 1  -26    4   21 o   48.632   1.7120   24.050   1.1612   28.499   2.3163   19.578   2.3286   53.219   2.1762   44.045   2.6434 9.173946 3.423935 
1 1 1  -26    4   22 o   48.306   1.6834   23.524   1.1463   26.450   2.3654   20.773   2.2241   51.232   2.3086   45.380   2.4506 5.851803 3.366706 
1 1 1  -26    4   23 o   30.790   2.0422   9.6580   0.8767   9.0685   1.8954   10.165   1.6312   29.869   3.1729   31.712   2.5720 -1.842871 4.084412 
1 1 1  -26    4   24 o   26.560   2.6166   7.1204   0.9556   8.1316   2.2948   6.3990   1.6374   28.076   4.0867   25.044   3.2689 3.031588 5.233297 
1 1 1  -26    4   25 o   78.105   1.6146   61.912   1.7665   58.899   3.7663   64.573   3.3270   76.234   2.4702   79.977   2.0800 -3.742363 3.229265 
1 1 1  -26    4   26 o   18.514   3.5569   3.7425   0.9350   3.7540   1.5944   3.7263   2.2610   18.588   4.3594   18.439   5.6216 0.1493835 7.113867 
1 1 1  -26    4   27 o   66.863   1.6144   45.228   1.5206   39.497   2.8815   51.631   3.2195   62.380   2.3097   71.345   2.2562 -8.965626 3.228813 
1 1 1  -26    4   28 o   56.467   1.7151   32.501   1.3652   31.709   2.8355   33.236   2.6327   55.753   2.5429   57.181   2.3021 -1.428326 3.430137 
1 1 1  -26    4   29 o   43.413   1.8812   19.097   1.1428   16.567   2.0552   22.266   2.5743   40.252   2.5529   46.575   2.7636 -6.323650 3.762311 
1 1 1  -26    4   30 o   32.182   2.2821   10.629   1.0247   12.838   2.3470   8.9180   1.8186   35.057   3.3474   29.307   3.1027 5.750010 4.564197 
1 1 1  -26    4   31 o   19.570   3.7253   4.1255   1.0628   2.0275   1.7449   7.3943   2.7187   14.011   4.9624   25.129   5.5577 -11.11737 7.450681 
1 1 1  -26    4   32 o   12.479   3.5512   1.0404   0.8417   2.2856   2.5252   0.4178   1.2626   15.283   5.8668   9.6741   4.0032 5.609041 7.102460 
1 1 1  -26    4   33 o   39.420   2.2448   16.593   1.2099   15.010   2.7218   17.861   2.1780   37.374   3.6413   41.465   2.6263 -4.091011 4.489594 
1 1 1  -26    4   34 o   7.4275   2.4880  -1.7984   0.7299  -0.5990   1.2319  -3.5420   1.7910   7.7954   3.5530   7.0597   3.4838 0.7356367 4.975981 
1 1 1  -26    4   35 o   17.583   4.0494   3.8042   1.2259   2.0705   2.3992   5.6156   2.5068   14.253   5.6560   20.912   5.7965 -6.659028 8.098711 
1 1 1  -26    4   36 o   9.2189   2.9786  -0.9348   0.9049  -2.3347   2.0275   0.1935   1.6343   8.4279   4.0601   10.010   4.3594 -1.582052 5.957234 
1 1 1  -26    4   37 o   29.337   3.2484   10.249   1.2624   9.3204   2.8293   10.998   2.2794   27.187   5.3952   31.487   3.6196 -4.299700 6.496883 
1 1 1  -26    5    1 o   60.734   1.4243   36.634   1.2022   39.905   2.7617   34.111   2.1289   63.105   2.1882   58.363   1.8238 4.742085 2.848623 
1 1 1  -26    5    2 o   77.159   1.4661   59.503   1.5959   63.391   3.3731   56.012   3.0290   79.542   2.1203   74.775   2.0254 4.766388 2.932219 
1 1 1  -26    5    3 o  259.408   2.7541  677.305   10.102  658.947   20.091  695.872   20.318  255.859   3.9262  262.957   3.8634 -7.098328 5.508227 
1 1 1  -26    5    4 o  125.969   1.5957  159.327   2.8254  154.110   5.9627  164.026   5.3699  123.987   2.4046  127.951   2.0984 -3.964806 3.191450 
1 1 1  -26    5    5 o   87.886   1.4448   77.531   1.7893   73.888   3.6925   80.956   3.4714   85.870   2.1501   89.902   1.9306 -4.031441 2.889662 
1 1 1  -26    5    6 o  145.812   1.7581  213.138   3.6216  198.344   7.0840  228.612   7.4097  140.632   2.5186  150.992   2.4537 -10.36082 3.516250 
1 1 1  -26    5    7 o  125.500   2.1773   0.0000   0.0000  ?   ?   157.855   5.4651  ?   ?   125.500   2.1773      ?      ? 
1 1 1  -26    5    8 o   66.421   1.4911   44.164   1.3973   39.620   2.6941   49.060   2.9030   62.873   2.1425   69.969   2.0745 -7.095570 2.982283 
1 1 1  -26    5    9 o   15.894   3.7258   2.4266   0.9828   2.7986   1.9354   2.0429   1.9968   16.678   5.2249   15.111   5.3128 1.567286 7.451550 
1 1 1  -26    5   10 o   31.344   2.0736   9.8606   0.9184   9.4126   1.7818   10.337   1.8954   30.611   2.9103   32.077   2.9545 -1.466145 4.147178 
1 1 1  -26    5   11 o   93.479   1.5788   86.933   2.0011   91.831   4.8875   83.537   3.3884   95.649   2.5549   91.308   1.8555 4.341064 3.157612 
1 1 1  -26    5   12 o   92.807   1.7256   84.978   2.1854   96.261   5.3545   77.196   3.6925   97.877   2.7353   87.736   2.1043 10.14088 3.451107 
1 1 1  -26    5   13 o   63.921   1.3243   41.111   1.1904   46.111   2.3808   36.111   2.3808   67.832   1.7549   60.010   1.9837 7.821678 2.648535 
1 1 1  -26    5   14 o   36.887   1.7416   13.612   0.9049   11.996   1.7019   15.446   1.9323   34.559   2.4623   39.215   2.4637 -4.655560 3.483216 
1 1 1  -26    5   15 o   91.225   1.5247   83.196   1.9582   95.564   4.1810   72.299   3.6833   97.579   2.1424   84.871   2.1700 12.70847 3.049336 
1 1 1  -26    5   16 o   24.657   2.3594   5.9880   0.8043   7.6769   1.9231   4.7739   1.3824   27.561   3.4887   21.754   3.1774 5.807673 4.718797 
1 1 1  -26    5   17 o   12.229   2.9126   1.1769   0.6327   2.5068   1.4623   0.1628   1.1151   15.509   4.4694   8.9480   3.7360 6.561358 5.825251 
1 1 1  -26    5   18 o   39.477   1.8402   15.617   1.0225   17.252   2.2118   14.211   1.9016   41.382   2.6724   37.572   2.5305 3.809837 3.680426 
1 1 1  -26    5   19 o   61.858   1.5075   38.111   1.3058   43.137   2.9245   34.056   2.3593   65.493   2.2327   58.222   2.0261 7.271469 3.014982 
1 1 1  -26    5   20 o   26.163   2.6011   6.9244   0.9480   7.2438   2.1350   6.6693   1.7050   26.666   4.0033   25.660   3.3222 1.005808 5.202208 
1 1 1  -26    5   21 o  104.367   1.5690  108.773   2.2933  120.957   5.1210   98.891   4.1533  109.581   2.3366   99.153   2.0944 10.42755 3.137905 
1 1 1  -26    5   22 o   39.003   1.7842   15.404   0.9792   17.148   1.9569   13.658   1.9599   41.240   2.3725   36.766   2.6654 4.474319 3.568390 
1 1 1  -26    5   23 o   44.944   1.6374   20.273   1.0306   21.719   2.2856   19.086   1.8770   46.368   2.4646   43.519   2.1565 2.849686 3.274863 
1 1 1  -26    5   24 o   15.937   3.5532   2.6139   0.8691   2.9522   2.0982   2.3747   1.4838   16.847   5.4599   15.028   4.5486 1.819046 7.106343 
1 1 1  -26    5   25 o   17.049   2.6755   2.6757   0.8532  -1.1489   1.7203   6.4389   1.6927   9.0415   4.1503   25.056   3.3777 -16.01481 5.351051 
1 1 1  -26    5   26 f   71.803   1.6632   52.032   1.6813   47.094   3.1334   57.750   3.6280   68.166   2.2984   75.439   2.4046 -7.272171 3.326366 
1 1 1  -26    5   27 o   7.2974   2.4963  -2.0219   0.7082  -2.3685   1.1950  -1.5176   1.7388   5.9362   2.9189   8.6585   4.0505 -2.722264 4.992671 
1 1 1  -26    5   28 o   43.003   1.9833   19.659   1.1396   13.615   2.4054   25.101   2.1658   36.276   3.3154   49.731   2.1775 -13.45527 3.966509 
1 1 1  -26    5   29 o   20.206   3.2993   4.5130   0.9351   3.0536   1.7357   6.2177   2.0275   16.592   4.8979   23.819   4.4217 -7.227293 6.598557 
1 1 1  -26    5   30 o   36.089   2.1615   13.740   1.0741   10.801   2.2180   16.500   2.0828   32.100   3.4548   40.077   2.5985 -7.976563 4.322928 
1 1 1  -26    5   31 o   22.507   3.3763   5.6789   1.0020   5.3391   1.6804   6.1809   2.4822   22.063   3.9511   22.952   5.4760 -0.8887043 6.752651 
1 1 1  -26    5   32 o   23.940   3.3400   6.4288   1.0740   7.2192   2.4576   5.8153   1.9077   25.051   5.0822   22.829   4.3351 2.222738 6.679986 
1 1 1  -26    5   33 o   96.788   1.7588   96.564   2.3979   85.948   4.4974  108.687   5.1364   91.141   2.4673  102.435   2.5072 -11.29372 3.517568 
1 1 1  -26    5   34 o   34.212   2.6261   12.779   1.2587   14.094   2.4545   11.394   2.5835   36.260   3.3846   32.164   4.0162 4.095646 5.252183 
1 1 1  -26    5   35 o   33.074   2.3309   12.135   1.0216   9.2805   2.2825   14.448   1.8493   28.932   3.9446   37.216   2.4846 -8.283960 4.661867 
1 1 1  -26    5   36 o   15.237   3.3328   2.7593   0.8509   1.5329   1.8248   3.8308   1.5944   12.573   4.9504   17.901   4.4636 -5.328491 6.665565 
1 1 1  -26    5   37 o   8.7978   2.7843  -1.7389   0.7703  -4.1503   1.3517   1.4561   1.7910   5.2923   2.6726   12.303   4.8853 -7.010994 5.568573 
1 1 1  -26    6    1 f   94.376   1.4875   89.233   1.9822   89.690   4.1042   88.805   3.8339   94.604   2.1691   94.148   2.0361 0.4558868 2.975016 
1 1 1  -26    6    2 o   66.842   1.3241   44.521   1.2438   41.275   2.2948   48.362   2.7156   64.200   1.7872   69.484   1.9542 -5.283806 2.648172 
1 1 1  -26    6    3 o   24.803   2.8103   6.1973   0.9853   6.0395   1.9845   6.3529   1.9569   24.486   4.0523   25.120   3.8950 -0.6340961 5.620655 
1 1 1  -26    6    4 o   69.084   1.3735   47.408   1.3301   42.520   2.4146   53.404   2.9614   65.157   1.8529   73.010   2.0281 -7.853630 2.747057 
1 1 1  -26    6    5 o   57.396   1.5135   33.065   1.2218   38.108   2.5098   28.281   2.3808   61.673   2.0348   53.119   2.2410 8.554684 3.026949 
1 1 1  -26    6    6 o   24.733   2.2827   6.1705   0.7933   7.0287   1.5974   5.3238   1.5759   26.455   3.0191   23.010   3.4245 3.445164 4.565315 
1 1 1  -26    6    7 o   78.087   1.4256   61.110   1.5736   58.835   3.1365   63.400   3.1580   76.626   2.0466   79.548   1.9850 -2.921959 2.851106 
1 1 1  -26    6    8 o   16.526   3.2388   2.3358   0.9909   5.2009   1.8801  -0.8571   2.0951   22.326   4.3662   10.725   4.7850 11.60057 6.477673 
1 1 1  -26    6    9 o   33.570   1.7741   11.218   0.8342   10.214   1.5114   12.454   1.8616   31.913   2.3680   35.226   2.6424 -3.312687 3.548198 
1 1 1  -26    6   10 o   62.098   1.3794   38.660   1.2104   40.661   2.4299   36.674   2.4115   63.703   1.9073   60.493   1.9932 3.209648 2.758732 
1 1 1  -26    6   11 o   93.360   2.0469   85.502   2.5482   98.451   6.6171   77.393   4.1441   98.892   3.3456   87.827   2.3593 11.06508 4.093791 
1 1 1  -26    6   12 o  107.152   2.1696  111.017   2.9703  133.696   8.4603   98.746   4.5773  115.110   3.6749   99.195   2.3072 15.91451 4.339118 
1 1 1  -26    6   13 o   49.688   1.3724   24.868   0.9559   29.233   1.9446   20.647   1.8801   54.006   1.8003   45.370   2.0719 8.635807 2.744845 
1 1 1  -26    6   14 o  100.879   1.5570  101.372   2.2064  117.685   4.8353   87.681   4.0581  108.283   2.2327   93.475   2.1707 14.80789 3.114000 
1 1 1  -26    6   15 o   16.728   3.3074   2.9284   0.8129   2.7556   1.5913   3.1089   1.6620   16.257   4.6551   17.199   4.6994 -0.9419022 6.614725 
1 1 1  -26    6   16 o   62.806   1.3886   39.808   1.2227   45.828   2.4453   33.789   2.4453   67.598   1.8087   58.014   2.1075 9.584370 2.777237 
1 1 1  -26    6   17 o  114.875   1.6008  132.310   2.5952  143.843   5.4528  121.835   4.9521  119.637   2.2789  110.113   2.2486 9.524673 3.201516 
1 1 1  -26    6   18 o  111.717   1.5073  125.032   2.3718  132.895   5.0811  118.149   4.4483  114.981   2.2095  108.454   2.0508 6.527588 3.014573 
1 1 1  -26    6   19 o   44.123   1.6763   19.593   1.0407   22.662   2.1627   16.745   2.0060   47.464   2.2782   40.781   2.4595 6.683697 3.352537 
1 1 1  -26    6   20 f   72.782   1.4667   53.095   1.5004   55.557   3.2471   50.980   2.7894   74.326   2.1844   71.238   1.9578 3.088081 2.933319 
1 1 1  -26    6   21 o   43.531   1.6878   19.131   1.0067   18.853   2.3409   19.341   1.7664   43.204   2.7091   43.858   2.0138 -0.6535072 3.375568 
1 1 1  -26    6   22 o   51.258   1.6759   26.286   1.2009   28.920   2.7003   24.177   2.1627   53.524   2.5225   48.992   2.2072 4.531830 3.351794 
1 1 1  -26    6   23 o   35.194   1.9833   12.415   0.9768   10.740   1.7572   14.512   2.1995   32.568   2.6977   37.821   2.9079 -5.252419 3.966521 
1 1 1  -26    6   24 o   58.843   1.6449   34.989   1.3685   36.170   2.7617   33.829   2.7126   59.832   2.3079   57.854   2.3443 1.977951 3.289742 
1 1 1  -26    6   25 o   24.768   2.5086   6.3285   0.8734   5.9597   1.8186   6.6693   1.6804   24.023   3.7851   25.512   3.2934 -1.488211 5.017289 
1 1 1  -26    6   26 o   14.707   3.6935   2.0743   0.9591   2.4760   2.1074   1.7388   1.7603   15.692   5.4637   13.722   4.9716 1.970811 7.387051 
1 1 1  -26    6   27 f   16.730   3.7944   3.0094   1.0125   2.9676   2.2241   3.0443   1.8586   16.747   5.6224   16.714   5.0970 0.3250504E-01 7.588885 
1 1 1  -26    6   28 o   43.467   1.9069   19.332   1.1718   20.088   2.3685   18.592   2.3194   44.317   2.6723   42.617   2.7212 1.699757 3.813885 
1 1 1  -26    6   29 o   14.284   3.1878   1.8917   0.8425  -0.0276   1.7787   3.6188   1.6005   10.511   4.5621   18.057   4.4537 -7.546773 6.375622 
1 1 1  -26    6   30 o   58.703   1.6530   35.245   1.3581   35.362   2.5129   35.107   2.9553   58.918   2.1326   58.489   2.5264 0.4289360 3.306096 
1 1 1  -26    6   31 o   49.214   1.9036   24.880   1.3162   27.556   2.8846   22.634   2.4207   51.569   2.7968   46.859   2.5830 4.710960 3.807124 
1 1 1  -26    6   32 o   28.593   2.3642   8.6182   0.9540   8.3773   1.9569   8.8474   1.8616   28.144   3.4765   29.042   3.2051 -0.8976593 4.728438 
1 1 1  -26    6   33 o   13.083   3.6470   1.4043   0.9795   2.4453   2.2856   0.6236   1.7142   15.083   5.6359   11.083   4.6301 3.999844 7.293974 
1 1 1  -26    6   34 o   51.449   1.9246   27.715   1.3926   23.602   2.6819   32.158   2.8969   47.385   2.8298   55.514   2.6092 -8.128319 3.849135 
1 1 1  -26    6   35 o   32.783   2.0493   11.361   0.9493   10.703   1.8493   12.055   1.9507   31.803   2.9075   33.764   2.8888 -1.960447 4.098591 
1 1 1  -26    6   36 o   21.753   3.2171   5.6420   0.9584   6.0518   1.9016   5.2255   1.9323   22.730   4.3383   20.775   4.7516 1.955362 6.434169 
1 1 1  -26    6   37 o   21.710   3.6042   5.9866   1.1141   4.8046   2.4914   6.9427   2.0152   18.782   5.9359   24.638   4.0897 -5.856203 7.208375 
1 1 1  -26    7    1 o  115.722   2.2830   0.0000   0.0000  ?   ?   134.243   5.2838  ?   ?   115.722   2.2830      ?      ? 
1 1 1  -26    7    2 o   22.962   2.5047   5.2786   0.8097   5.8030   1.7480   4.8261   1.5084   24.016   3.6392   21.908   3.4424 2.107504 5.009392 
1 1 1  -26    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    7    4 o  160.715   2.6187   0.0000   0.0000  ?   ?   259.120   8.4173  ?   ?   160.715   2.6187      ?      ? 
1 1 1  -26    7    5 o   81.386   1.5280   66.390   1.7557   60.727   3.4406   72.290   3.5850   77.838   2.2101   84.934   2.1105 -7.096428 3.055942 
1 1 1  -26    7    6 o   88.256   1.5003   78.025   1.8704   76.772   3.6219   79.362   3.8676   87.529   2.0690   88.984   2.1732 -1.454521 3.000590 
1 1 1  -26    7    7 o  101.188   1.6327  101.374   2.3001  115.860   5.2992   90.265   4.0643  107.476   2.4653   94.899   2.1413 12.57664 3.265429 
1 1 1  -26    7    8 o   30.122   2.3317   9.1740   0.9853   7.9258   1.9845   10.405   1.9569   28.063   3.5358   32.180   3.0405 -4.117481 4.663317 
1 1 1  -26    7    9 o   57.139   1.4455   32.651   1.1647   29.095   2.2241   36.560   2.4453   53.878   2.0640   60.399   2.0243 -6.520264 2.891022 
1 1 1  -26    7   10 o   52.834   2.0435   27.608   1.3853   29.801   3.7970   26.349   2.1811   54.403   3.4897   51.265   2.1273 3.137722 4.086994 
1 1 1  -26    7   11 o  104.870   1.7564  105.315   2.2325  127.033   6.9181   94.968   3.2963  112.375   3.0781   97.364   1.6927 15.01154 3.512880 
1 1 1  -26    7   12 o   45.150   2.0336   19.691   1.0648   22.840   3.4714   18.297   1.5360   47.574   3.6484   42.727   1.7974 4.846516 4.067138 
1 1 1  -26    7   13 o   32.226   1.7731   10.570   0.7930   8.5064   1.6189   12.552   1.5544   29.085   2.7831   35.368   2.1975 -6.282925 3.546128 
1 1 1  -26    7   14 o   50.994   1.3576   25.948   0.9742   28.530   2.1105   23.734   1.8094   53.334   1.9785   48.654   1.8595 4.679913 2.715192 
1 1 1  -26    7   15 o  150.437   1.8374  226.154   3.8730  246.279   8.5985  209.661   7.0472  156.437   2.7482  144.436   2.4395 12.00124 3.674798 
1 1 1  -26    7   16 o   73.391   1.4174   54.118   1.4684   58.233   2.9491   50.037   2.9245   76.181   1.9356   70.600   2.0712 5.581657 2.834858 
1 1 1  -26    7   17 o   85.417   1.6003   73.500   1.9198   70.619   4.0581   76.087   3.6434   83.794   2.4215   87.041   2.0929 -3.246773 3.200603 
1 1 1  -26    7   18 f   27.372   1.9518   7.5717   0.7507   7.2714   1.5821   7.8428   1.4285   26.838   2.9474   27.905   2.5595 -1.066845 3.903635 
1 1 1  -26    7   19 o  109.224   1.5856  119.959   2.4486  116.275   4.8261  123.752   4.9705  107.522   2.2442  110.926   2.2404 -3.404396 3.171155 
1 1 1  -26    7   20 o   57.488   1.4950   33.314   1.1999   32.287   2.6143   34.185   2.2180   56.637   2.3079   58.339   1.9009 -1.702145 2.989983 
1 1 1  -26    7   21 o   64.865   1.4814   42.307   1.3541   42.854   2.8570   41.813   2.5743   65.246   2.1894   64.484   1.9961 0.7615814 2.962725 
1 1 1  -26    7   22 o   28.620   2.5504   8.3230   1.0277   9.5754   2.1873   7.2131   1.9384   30.649   3.5682   26.590   3.6450 4.059092 5.100769 
1 1 1  -26    7   23 o   16.877   3.4431   2.8404   0.9838   4.8722   1.9139   0.6912   2.0244   21.284   4.6254   12.469   5.1016 8.814561 6.886239 
1 1 1  -26    7   24 o   54.751   1.7380   30.405   1.3383   29.110   2.8017   31.589   2.5620   53.589   2.6140   55.912   2.2911 -2.322609 3.475969 
1 1 1  -26    7   25 o   31.306   2.5171   10.051   1.1098   10.844   2.3839   9.3604   2.0767   32.428   3.6757   30.184   3.4400 2.243235 5.034280 
1 1 1  -26    7   26 o   47.235   1.8070   22.453   1.1947   19.332   2.1504   26.355   2.6880   43.611   2.4654   50.859   2.6426 -7.247513 3.614091 
1 1 1  -26    7   27 o   31.598   2.1243   9.9893   0.9079   11.809   2.2948   8.7982   1.5022   33.809   3.3938   29.387   2.5559 4.421574 4.248572 
1 1 1  -26    7   28 o   32.264   2.7515   10.933   1.2533   11.480   2.4822   10.374   2.5313   33.136   3.7454   31.391   4.0319 1.744852 5.503092 
1 1 1  -26    7   29 o   25.290   2.3939   6.6659   0.8476   6.7369   1.5759   6.5833   1.8340   25.521   3.0876   25.060   3.6592 0.4605122 4.787771 
1 1 1  -26    7   30 f   14.065   3.8502   1.7327   1.0920   1.9016   2.1627   1.5606   2.2057   14.328   5.4499   13.803   5.4401 0.5248346 7.700411 
1 1 1  -26    7   31 o   46.684   2.0520   22.717   1.3430   21.805   2.8570   23.525   2.5344   45.653   3.1290   47.715   2.6558 -2.062263 4.104094 
1 1 1  -26    7   32 o   22.396   3.8722   5.9205   1.2122   5.6003   2.2671   6.2884   2.6051   21.869   5.2435   22.924   5.6992 -1.055124 7.744348 
1 1 1  -26    7   33 f   48.394   2.2046   25.078   1.4722   19.197   2.9553   30.917   2.9338   42.330   3.4908   54.457   2.6936 -12.12787 4.409207 
1 1 1  -26    7   34 o   33.814   1.9738   12.006   0.9412   10.681   1.8186   13.428   1.9507   31.844   2.8555   35.784   2.7257 -3.940544 3.947557 
1 1 1  -26    7   35 o   7.9852   2.5753  -0.5929   0.6461  -0.5376   1.3302  -0.6451   1.2564   8.1815   3.7190   7.7889   3.5634 0.3926048 5.150609 
1 1 1  -26    7   36 o   17.324   4.1469   3.8054   1.2710   2.1197   2.4545   5.6156   2.6358   14.191   5.6893   20.457   6.0348 -6.265726 8.293747 
1 1 1  -26    7   37 o   19.945   4.0081   5.3545   1.2225   6.4942   2.3562   4.1257   2.5405   22.517   5.3118   17.372   6.0037 5.144665 8.016203 
1 1 1  -26    8    1 f   49.555   1.5527   24.621   1.0823   24.493   2.2979   24.736   2.0459   49.426   2.3246   49.684   2.0590 -0.2582817 3.105305 
1 1 1  -26    8    2 o   67.472   1.5513   45.648   1.4791   43.429   2.9460   47.886   2.9706   65.821   2.2379   69.123   2.1488 -3.301895 3.102506 
1 1 1  -26    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26    8    4 o  100.075   2.2670   0.0000   0.0000  ?   ?   100.399   4.5373  ?   ?   100.075   2.2670      ?      ? 
1 1 1  -26    8    5 o   58.415   1.6479   34.220   1.3609   35.386   2.7310   33.061   2.7126   59.410   2.2985   57.420   2.3620 1.989452 3.295773 
1 1 1  -26    8    6 o   88.271   1.5522   78.083   1.9366   76.950   3.7847   79.270   3.9659   87.619   2.1597   88.923   2.2300 -1.303841 3.104398 
1 1 1  -26    8    7 o   59.992   1.4830   35.971   1.2550   39.082   2.6542   33.181   2.3808   62.443   2.1253   57.540   2.0688 4.903774 2.965957 
1 1 1  -26    8    8 o   91.097   2.1245   0.0000   0.0000  ?   ?    83.184   3.8707  ?   ?    91.097   2.1245      ?      ? 
1 1 1  -26    8    9 o   69.299   1.3749   48.157   1.3461   49.665   2.6573   46.608   2.7279   70.404   1.8872   68.195   2.0001 2.209190 2.749873 
1 1 1  -26    8   10 o   69.908   1.9241   45.092   1.5162   60.260   5.3453   39.085   2.1166   77.351   3.4552   62.464   1.6943 14.88698 3.848229 
1 1 1  -26    8   11 o   68.276   1.8940   41.389   1.3862   61.108   5.3514   34.495   1.8708   77.868   3.4362   58.684   1.5940 19.18478 3.787919 
1 1 1  -26    8   12 o   34.679   2.1788   10.815   0.8850   16.229   3.0474   8.5985   1.2472   40.082   3.8015   29.276   2.1301 10.80541 4.357606 
1 1 1  -26    8   13 o  112.366   1.5562  126.638   2.4716  133.067   5.0627  120.505   4.8292  115.151   2.1983  109.581   2.2035 5.570740 3.112500 
1 1 1  -26    8   14 o   97.819   1.3978   93.507   1.8874  119.587   4.5435   74.975   3.2287  109.169   2.0809   86.469   1.8669 22.70001 2.795668 
1 1 1  -26    8   15 o   56.498   1.4779   31.767   1.1667   35.153   2.6327   29.073   2.0951   59.163   2.2249   53.832   1.9460 5.331722 2.955869 
1 1 1  -26    8   16 o   98.262   1.5043   96.983   2.0896   98.774   4.1441   95.161   4.2148   99.185   2.0891   97.340   2.1650 1.845230 3.008563 
1 1 1  -26    8   17 o   85.491   1.5700   73.363   1.8856   74.775   4.0643   72.140   3.5174   86.231   2.3566   84.750   2.0752 1.480164 3.140062 
1 1 1  -26    8   18 o   53.323   1.5683   28.583   1.1824   27.802   2.3286   29.390   2.4023   52.583   2.2142   54.063   2.2218 -1.480091 3.136688 
1 1 1  -26    8   19 o   71.164   1.3637   50.857   1.3723   50.243   2.7249   51.481   2.7648   70.732   1.9262   71.597   1.9308 -0.8654175 2.727309 
1 1 1  -26    8   20 o   33.959   1.9788   11.846   0.9237   13.532   1.7234   9.8980   1.9907   36.658   2.3507   31.261   3.1840 5.397171 3.957678 
1 1 1  -26    8   21 o   19.100   3.0037   3.8579   0.7705   3.7755   1.3271   3.9721   1.8371   18.954   3.6303   19.247   4.7865 -0.2925320 6.007468 
1 1 1  -26    8   22 o   46.218   1.5288   21.576   0.9953   23.525   1.9753   19.596   2.0060   48.346   2.0429   44.090   2.2749 4.255745 3.057532 
1 1 1  -26    8   23 o   26.776   2.1924   7.1850   0.8188   8.9211   1.8708   5.8337   1.4561   29.600   3.1602   23.952   3.0397 5.647688 4.384814 
1 1 1  -26    8   24 o   62.927   1.5661   40.118   1.3861   34.852   2.7433   45.496   2.8017   58.705   2.3365   67.150   2.0861 -8.444462 3.132285 
1 1 1  -26    8   25 o   35.806   2.4661   13.493   1.1988   17.891   2.4177   9.1668   2.3777   41.890   2.8857   29.722   3.9999 12.16721 4.932194 
1 1 1  -26    8   26 o   12.255   3.5066   0.7072   0.9315   1.7787   2.1995  -0.0799   1.6159   14.463   5.4977   10.047   4.3544 4.416731 7.013206 
1 1 1  -26    8   27 o   52.077   1.6328   27.498   1.1994   26.444   2.2794   28.668   2.5313   51.052   2.2325   53.102   2.3835 -2.050129 3.265696 
1 1 1  -26    8   28 o   50.797   1.8407   27.042   1.2730   19.731   2.6235   33.933   2.4730   43.776   2.9965   57.817   2.1386 -14.04141 3.681373 
1 1 1  -26    8   29 o   45.530   2.0652   21.434   1.3234   20.226   2.7371   22.564   2.5620   44.199   3.0964   46.861   2.7337 -2.661163 4.130434 
1 1 1  -26    8   30 o   35.847   1.8561   13.122   0.9329   11.781   1.6957   14.761   2.0736   33.875   2.5029   37.820   2.7414 -3.944920 3.712146 
1 1 1  -26    8   31 o   31.327   2.5008   10.293   1.0939   9.1668   1.9538   11.726   2.4852   29.510   3.3103   33.143   3.7493 -3.632372 5.001564 
1 1 1  -26    8   32 o   42.524   2.2292   18.962   1.3226   18.773   2.4146   19.191   2.9245   42.479   2.8421   42.570   3.4350 -0.9119797E-01 4.458334 
1 1 1  -26    8   33 o   13.170   2.9581   1.0810   0.7721  -1.2472   1.3486   4.1994   1.8063   7.4327   3.4956   18.908   4.7731 -11.47536 5.916271 
1 1 1  -26    8   34 o   44.170   2.1914   20.739   1.3662   19.602   2.6081   21.989   2.8692   42.956   3.0358   45.384   3.1611 -2.428200 4.382763 
1 1 1  -26    8   35 o   36.826   2.7043   14.912   1.4069   15.403   2.9123   14.454   2.7218   37.345   3.8991   36.306   3.7484 1.038609 5.408666 
1 1 1  -26    8   36 o   11.388   3.4369   0.7587   0.8690   0.7496   1.2995   0.7772   2.6235   10.164   4.1125   12.613   5.5078 -2.449079 6.873777 
1 1 1  -26    8   37 o   11.873   3.5946   0.7288   0.9195  -0.3594   1.3701   2.9491   2.7955   8.4122   3.8062   15.335   6.0989 -6.922413 7.189131 
1 1 1  -26    9    1 o   61.216   1.4159   37.616   1.2187   32.035   2.3747   43.499   2.5037   56.537   2.1001   65.894   1.8998 -9.357738 2.831876 
1 1 1  -26    9    2 o   68.047   1.4003   46.348   1.3462   48.329   2.7894   44.501   2.6020   69.449   2.0082   66.646   1.9521 2.803284 2.800645 
1 1 1  -26    9    3 o   10.259   3.1687  -0.2347   0.8040  -0.1413   2.1166  -0.2918   1.2964   11.688   5.0233   8.8306   3.8638 2.857441 6.337379 
1 1 1  -26    9    4 o   70.742   1.4113   49.637   1.3987   41.438   2.5405   59.680   3.1119   64.310   1.9752   77.174   2.0162 -12.86446 2.822502 
1 1 1  -26    9    5 o   76.933   1.3338   59.192   1.4489   55.428   2.7802   63.289   3.0259   74.384   1.8688   79.482   1.9035 -5.097412 2.667538 
1 1 1  -26    9    6 o   58.510   1.4016   34.332   1.1571   37.663   2.3501   31.101   2.2794   61.312   1.9165   55.708   2.0459 5.603794 2.803298 
1 1 1  -26    9    7 f  151.705   1.7931  230.717   3.8433  222.367   7.4373  239.646   7.9534  148.875   2.4978  154.535   2.5733 -5.660690 3.586258 
1 1 1  -26    9    8 o   52.008   1.4746   27.111   1.0839   27.018   2.1228   27.209   2.2149   51.920   2.0443   52.097   2.1257 -0.1778374 2.949204 
1 1 1  -26    9    9 o   16.290   3.0393   2.6004   0.7938   4.7124   1.6835   0.7158   1.5022   21.255   4.1068   11.326   4.4814 9.928616 6.078547 
1 1 1  -26    9   10 o   78.982   1.7279   62.476   1.7252   63.151   4.7493   62.091   2.7095   79.241   2.9968   78.724   1.7209 0.5172882 3.455721 
1 1 1  -26    9   11 o  149.755   2.2351  215.855   4.2110  263.301   12.349  191.306   6.3898  161.452   3.8245  138.058   2.3142 23.39374 4.470129 
1 1 1  -26    9   12 o   34.233   2.3869   13.330   0.9270   7.6431   2.4207   16.859   1.5022   27.455   4.4085   41.011   1.8315 -13.55508 4.773784 
1 1 1  -26    9   13 o   63.338   1.3767   40.271   1.2301   36.443   2.4269   44.206   2.4945   60.276   2.0131   66.400   1.8784 -6.123253 2.753351 
1 1 1  -26    9   14 o   9.3888   2.9781  -0.8849   0.7706   0.2888   1.9630  -1.6435   1.2687   11.832   4.9496   6.9457   3.3132 4.886181 5.956114 
1 1 1  -26    9   15 o   38.289   1.7021   14.792   0.9162   13.615   1.8893   15.901   1.7787   36.791   2.5676   39.788   2.2352 -2.996349 3.404214 
1 1 1  -26    9   16 o   35.865   1.7096   12.948   0.8655   11.941   1.7203   13.968   1.7418   34.453   2.4966   37.278   2.3363 -2.824093 3.419240 
1 1 1  -26    9   17 o   81.165   1.4897   66.152   1.7050   66.920   3.5789   65.452   3.2563   81.599   2.1930   80.730   2.0168 0.8689423 2.979350 
1 1 1  -26    9   18 o   39.891   1.7246   16.247   0.9144   14.868   2.2211   17.212   1.5544   38.377   2.8937   41.405   1.8771 -3.027611 3.449212 
1 1 1  -26    9   19 o  122.387   1.7794  150.896   3.0752  150.592   6.3467  151.182   5.9658  122.239   2.5960  122.535   2.4343 -0.2965927 3.558849 
1 1 1  -26    9   20 o   21.922   3.2253   5.0267   0.9581   6.3836   2.1873   3.9690   1.7050   24.549   4.6244   19.294   4.4972 5.254738 6.450569 
1 1 1  -26    9   21 o   65.053   1.5872   42.788   1.4322   41.165   3.1857   44.114   2.6020   63.873   2.4938   66.233   1.9642 -2.360725 3.174445 
1 1 1  -26    9   22 o   58.609   1.7368   34.605   1.4188   35.503   3.1703   33.878   2.5682   59.242   2.6757   57.975   2.2149 1.267120 3.473506 
1 1 1  -26    9   23 o   33.180   2.3760   11.128   1.1039   13.569   2.4545   9.1330   2.0060   36.452   3.3668   29.908   3.3536 6.543766 4.752077 
1 1 1  -26    9   24 o   68.518   1.5877   47.070   1.5240   42.541   2.7617   52.648   3.4007   64.908   2.1274   72.129   2.3574 -7.220703 3.175392 
1 1 1  -26    9   25 o   79.996   1.6907   64.774   1.9087   62.104   3.6434   67.713   4.0090   78.296   2.3267   81.696   2.4536 -3.400543 3.381346 
1 1 1  -26    9   26 o   72.579   1.6088   53.570   1.6453   49.742   3.3485   57.268   3.2348   69.969   2.3928   75.190   2.1511 -5.221062 3.217591 
1 1 1  -26    9   27 o   43.510   2.0352   19.450   1.2475   18.088   2.5436   20.761   2.4484   41.954   3.0315   45.066   2.7164 -3.112400 4.070473 
1 1 1  -26    9   28 o   13.601   3.5616   1.6771   0.8782   1.5483   1.4715   1.8678   2.1780   12.737   4.5524   14.464   5.4787 -1.727770 7.123252 
1 1 1  -26    9   29 o   31.155   2.3158   9.9665   0.9978   11.268   2.3470   9.0040   1.7357   32.783   3.5796   29.528   2.9390 3.254671 4.631588 
1 1 1  -26    9   30 o   25.553   3.1142   7.1359   1.0795   6.9181   1.9384   7.4097   2.4361   25.519   3.7980   25.587   4.9366 -0.6764793E-01 6.228501 
1 1 1  -26    9   31 o   32.971   2.8809   11.739   1.3428   11.615   2.6358   11.867   2.7371   32.830   4.0143   33.112   4.1331 -0.2824669 5.761703 
1 1 1  -26    9   32 o   12.704   2.5513   1.5164   0.6085   3.1396   1.1151  -0.4332   1.3394   16.955   3.4084   8.4536   3.7972 8.501358 5.102568 
1 1 1  -26    9   33 o   23.784   3.8372   6.8386   1.2627   7.2438   2.5835   6.4512   2.4699   24.501   5.4168   23.067   5.4363 1.433390 7.674342 
1 1 1  -26    9   34 o   30.354   3.3155   10.833   1.3440   13.529   2.6819   8.1254   2.6941   35.024   3.8286   25.684   5.4140 9.339634 6.630984 
1 1 1  -26    9   35 o   36.501   2.3832   14.313   1.2219   12.012   2.2733   16.988   2.6419   33.312   3.4121   39.690   3.3282 -6.377892 4.766448 
1 1 1  -26    9   36 o   30.462   2.4203   10.173   1.0360   8.9149   2.0644   11.440   2.0797   28.400   3.6344   32.524   3.1972 -4.123936 4.840579 
1 1 1  -26   10    1 o   83.936   1.4571   70.609   1.7294   70.493   3.4836   70.724   3.4345   83.866   2.0769   84.006   2.0442 -0.1398849 2.914150 
1 1 1  -26   10    2 f   99.097   1.5226   98.513   2.1302  106.374   4.3039   90.808   4.2179  103.022   2.0888   95.173   2.2159 7.849014 3.045210 
1 1 1  -26   10    3 f  112.099   1.6581  124.793   2.6026  110.438   4.6971  142.630   5.8368  104.954   2.2377  119.244   2.4474 -14.28952 3.316183 
1 1 1  -26   10    4 o   36.778   1.8296   13.579   0.9501   13.796   1.8524   13.351   1.9507   37.084   2.4976   36.471   2.6743 0.6121635 3.659240 
1 1 1  -26   10    5 o   30.094   2.1113   9.2074   0.8789   6.8260   1.7203   11.695   1.7971   26.052   3.3017   34.136   2.6323 -8.083902 4.222542 
1 1 1  -26   10    6 o   81.351   1.4638   66.434   1.6763   64.352   3.5082   68.340   3.2102   80.117   2.1894   82.585   1.9436 -2.467216 2.927663 
1 1 1  -26   10    7 o   91.162   1.5460   83.500   1.9810   80.382   4.1718   86.320   3.7724   89.522   2.3300   92.803   2.0325 -3.280930 3.091931 
1 1 1  -26   10    8 o   39.040   1.7127   15.284   0.9427   17.176   1.9538   13.520   1.8217   41.376   2.3610   36.704   2.4816 4.672668 3.425314 
1 1 1  -26   10    9 o   51.017   1.6745   26.029   1.1981   21.169   2.2456   31.586   2.5682   45.924   2.4449   56.110   2.2885 -10.18568 3.348908 
1 1 1  -26   10   10 o   75.964   1.9112   55.410   1.6136   64.779   5.5787   51.597   2.2702   80.157   3.4799   71.770   1.5816 8.386818 3.822424 
1 1 1  -26   10   11 o   53.205   1.5925   25.063   1.0004   39.518   3.4437   19.145   1.4100   62.696   2.7464   43.714   1.6128 18.98160 3.184902 
1 1 1  -26   10   12 o   47.384   1.7441   21.881   1.0222   24.874   3.0198   20.349   1.5452   49.706   3.0376   45.061   1.7146 4.644951 3.488104 
1 1 1  -26   10   13 o   67.282   1.2882   45.243   1.2220   48.922   2.6020   41.985   2.3040   69.849   1.8626   64.715   1.7801 5.133522 2.576423 
1 1 1  -26   10   14 o   88.943   1.3683   78.233   1.6955   91.801   3.9076   67.833   2.9952   95.642   2.0428   82.244   1.8209 13.39792 2.736575 
1 1 1  -26   10   15 o  128.691   1.6304  165.811   2.9551  189.238   6.2915  145.060   5.5726  137.235   2.2922  120.146   2.3191 17.08897 3.260740 
1 1 1  -26   10   16 o   48.473   1.3789   23.712   0.9316   22.183   2.0152   25.028   1.7326   46.992   2.1442   49.953   1.7342 -2.961266 2.757752 
1 1 1  -26   10   17 o   49.146   1.4590   24.100   1.0077   21.369   1.8555   27.347   2.2057   46.125   2.0114   52.167   2.1141 -6.042526 2.918029 
1 1 1  -26   10   18 o   32.911   1.9598   10.876   0.9065   9.1607   1.6957   12.847   1.9476   30.131   2.8140   35.691   2.7285 -5.560730 3.919558 
1 1 1  -26   10   19 o   46.633   1.6182   21.867   1.0485   22.029   2.3562   21.737   1.8893   46.758   2.5196   46.508   2.0311 0.2491074 3.236342 
1 1 1  -26   10   20 o   58.939   1.5975   35.012   1.3294   32.496   2.6450   37.555   2.6726   56.795   2.3286   61.083   2.1877 -4.287975 3.195039 
1 1 1  -26   10   21 o   71.908   1.5089   52.159   1.5250   50.356   3.2164   53.785   2.9000   70.691   2.2750   73.125   1.9829 -2.433762 3.017820 
1 1 1  -26   10   22 o   61.645   1.5208   38.248   1.3228   42.360   2.7525   34.443   2.5467   64.837   2.1226   58.454   2.1784 6.383522 3.041534 
1 1 1  -26   10   23 o   10.945   3.0544   0.5646   0.7122  -0.1874   1.2872   1.4961   1.5944   8.8684   3.8654   13.022   4.7302 -4.153836 6.108745 
1 1 1  -26   10   24 o   19.337   2.8696   3.9900   0.7596   4.9551   1.6343   3.1519   1.4193   21.582   3.9319   17.092   4.1807 4.489950 5.739199 
1 1 1  -26   10   25 o   30.304   2.5765   9.3747   1.0697   13.446   2.4453   6.2085   1.9016   36.152   3.3820   24.456   3.8878 11.69619 5.152959 
1 1 1  -26   10   26 o   29.804   2.5352   9.4400   1.0260   6.9427   2.1350   11.750   1.9753   25.733   4.1484   33.876   2.9155 -8.142881 5.070461 
1 1 1  -26   10   27 o   17.621   3.6270   3.4374   0.9508   3.5267   1.6988   3.3239   2.1596   17.852   4.6951   17.389   5.5297 0.4627151 7.254077 
1 1 1  -26   10   28 o   20.638   3.5865   4.8452   1.1150   2.7310   2.5006   6.5464   2.0122   16.378   5.9264   24.898   4.0409 -8.519747 7.172953 
1 1 1  -26   10   29 o   20.815   3.3779   4.8057   0.9544   4.2301   1.6650   5.5787   2.2364   19.510   4.3756   22.120   5.1473 -2.609999 6.755797 
1 1 1  -26   10   30 o   31.280   2.7516   10.441   1.2127   10.562   2.3255   10.310   2.5344   31.571   3.6830   30.990   4.0891 0.5809841 5.503166 
1 1 1  -26   10   31 o   22.742   3.0893   5.7384   0.9691   7.3267   2.0398   4.3008   1.8463   26.135   3.9025   19.349   4.7902 6.785488 6.178625 
1 1 1  -26   10   32 o   21.531   3.8338   5.6430   1.1976   6.9550   2.2395   4.1349   2.5743   24.644   4.7120   18.418   6.0489 6.225611 7.667609 
1 1 1  -26   10   33 o   17.019   3.5812   3.4385   0.9368   4.1134   1.9016   2.7832   1.8463   18.569   5.0060   15.469   5.1226 3.100238 7.162449 
1 1 1  -26   10   34 o   15.094   3.5027   2.7034   0.8595   2.4637   1.6128   2.9768   1.8401   14.496   4.7878   15.691   5.1141 -1.194556 7.005438 
1 1 1  -26   10   35 o   38.108   2.3856   15.613   1.2720   17.498   2.8539   14.097   2.2948   39.989   3.5683   36.226   3.1673 3.763290 4.771233 
1 1 1  -26   10   36 o   40.166   2.3740   17.578   1.3352   17.821   2.9061   17.372   2.4699   40.152   3.6189   40.181   3.0735 -0.2897644E-01 4.747920 
1 1 1  -26   11    1 o   77.705   1.4803   60.344   1.6206   56.927   3.0443   64.232   3.4652   75.367   2.0197   80.043   2.1646 -4.676643 2.960508 
1 1 1  -26   11    2 o   89.826   1.4678   81.352   1.8485   72.527   3.8093   89.672   3.5912   85.048   2.2395   94.603   1.8980 -9.555481 2.935599 
1 1 1  -26   11    3 o   98.072   1.5602   96.550   2.1602   91.355   4.3622  101.646   4.2793   95.446   2.2852  100.698   2.1248 -5.251663 3.120405 
1 1 1  -26   11    4 f  137.558   2.3840   0.0000   0.0000  ?   ?   189.803   6.5587  ?   ?   137.558   2.3840      ?      ? 
1 1 1  -26   11    5 o   43.954   1.6001   19.442   0.9741   18.779   2.1811   19.977   1.7603   43.259   2.5210   44.648   1.9712 -1.388775 3.200172 
1 1 1  -26   11    6 o   69.614   1.4972   48.449   1.4688   45.831   2.7648   51.416   3.1334   67.619   2.0444   71.608   2.1879 -3.989311 2.994405 
1 1 1  -26   11    7 o   97.716   1.5490   95.600   2.1368   91.152   4.0888  100.470   4.4759   95.344   2.1442  100.087   2.2360 -4.742561 3.097982 
1 1 1  -26   11    8 o   75.114   1.4356   56.521   1.5187   55.711   2.8723   57.431   3.2225   74.553   1.9264   75.676   2.1292 -1.122826 2.871282 
1 1 1  -26   11    9 o  113.738   2.0596  129.629   3.1443  132.658   7.7783  127.574   5.2777  114.735   3.3897  112.741   2.3406 1.993736 4.119280 
1 1 1  -26   11   10 o   70.394   1.8642   46.960   1.5235   58.101   5.0534   42.151   2.1811   75.928   3.3278   64.859   1.6814 11.06905 3.728441 
1 1 1  -26   11   11 o   69.763   1.7743   47.117   1.4788   54.402   4.6203   43.687   2.1750   73.496   3.1432   66.031   1.6469 7.464241 3.548568 
1 1 1  -26   11   12 o   26.376   2.4156   6.1826   0.7980   10.866   2.5221   4.0151   1.1674   32.779   3.8471   19.973   2.9223 12.80620 4.831197 
1 1 1  -26   11   13 o   93.783   1.5601   87.767   2.0516   95.610   4.5373   81.294   3.7448   97.563   2.3253   90.003   2.0804 7.560020 3.120122 
1 1 1  -26   11   14 o   21.292   2.6878   4.8432   0.7678   7.6954   1.6282   2.2979   1.4531   27.635   2.9459   14.950   4.4964 12.68426 5.375511 
1 1 1  -26   11   15 o   86.409   1.4581   75.005   1.7630   74.490   3.8400   75.442   3.2594   86.106   2.2298   86.713   1.8794 -0.6073532 2.916209 
1 1 1  -26   11   16 o   39.891   1.7825   15.804   0.9545   24.794   2.2426   9.1423   1.6620   49.663   2.2578   30.118   2.7590 19.54512 3.565079 
1 1 1  -26   11   17 o   53.724   1.6529   28.904   1.2423   30.643   2.7617   27.482   2.2579   55.162   2.5033   52.286   2.1592 2.875694 3.305835 
1 1 1  -26   11   18 o   69.523   1.4335   48.458   1.3756   49.389   3.1703   47.745   2.4299   70.072   2.2622   68.975   1.7615 1.096527 2.867096 
1 1 1  -26   11   19 o   58.255   1.4551   34.105   1.1943   29.786   2.3071   38.741   2.4760   54.423   2.1196   62.087   1.9940 -7.664093 2.910111 
1 1 1  -26   11   20 o   67.251   1.4679   45.636   1.3876   43.076   2.8969   47.991   2.6634   65.406   2.2145   69.095   1.9274 -3.688385 2.935798 
1 1 1  -26   11   21 o   98.169   1.5591   97.470   2.1411   92.240   4.5834  102.055   4.0182   95.622   2.3966  100.716   1.9948 -5.093903 3.118197 
1 1 1  -26   11   22 o   12.669   3.0500   1.1806   0.7406   2.7802   1.5452  -0.2918   1.4223   16.148   4.5756   9.1911   4.0342 6.956728 6.100028 
1 1 1  -26   11   23 o   10.637   3.1186  -1.4710   0.8643   2.2364   2.1535  -3.9567   1.4438   15.420   5.5076   5.8549   2.9275 9.564655 6.237279 
1 1 1  -26   11   24 o   37.724   2.1204   14.550   1.1282   13.385   2.2610   15.710   2.2518   36.181   3.1246   39.266   2.8673 -3.085445 4.240779 
1 1 1  -26   11   25 o   14.789   3.6279   2.1325   0.9204   1.5882   1.6589   2.8109   2.0675   13.231   4.8231   16.348   5.4208 -3.116903 7.255831 
1 1 1  -26   11   26 o   36.082   1.9258   13.270   0.9809   14.005   2.0582   12.601   1.8739   37.019   2.7800   35.145   2.6660 1.874073 3.851689 
1 1 1  -26   11   27 o   35.473   2.3712   13.071   1.1841   14.251   2.3439   11.867   2.3931   37.167   3.1533   33.780   3.5421 3.386211 4.742351 
1 1 1  -26   11   28 o   34.472   2.1922   12.151   1.0547   10.829   1.8801   13.839   2.4023   32.431   2.8985   36.513   3.2897 -4.081371 4.384455 
1 1 1  -26   11   29 o   59.273   1.8069   35.820   1.4849   38.225   3.4161   33.970   2.6266   60.863   2.8063   57.682   2.2768 3.181740 3.613747 
1 1 1  -26   11   30 f   10.451   2.9610  -0.1621   0.8085   1.6589   1.3701  -2.7832   1.9722   12.721   4.4077   8.1815   3.9551 4.539157 5.922046 
1 1 1  -26   11   31 o   15.026   3.6395   1.9334   1.0272   4.6326   2.3654  -0.1382   1.8155   19.721   5.6850   10.330   4.5458 9.390512 7.278966 
1 1 1  -26   11   32 o   35.205   2.1767   13.051   1.0831   13.219   2.2180   12.890   2.1166   35.394   3.1333   35.015   3.0224 0.3791466 4.353431 
1 1 1  -26   11   33 o   50.124   2.0137   26.391   1.4166   26.284   3.0382   26.484   2.6542   49.856   3.0470   50.392   2.6335 -0.5365486 4.027383 
1 1 1  -26   11   34 o   22.103   4.0516   6.2825   1.3155   4.5035   2.6112   8.0886   2.6511   18.550   6.0920   25.655   5.3430 -7.105322 8.103118 
1 1 1  -26   11   35 o   39.934   2.2248   17.204   1.2283   17.596   2.2180   16.718   2.7525   40.804   2.7179   39.063   3.5231 1.740398 4.449637 
1 1 1  -26   11   36 o   25.968   3.2879   7.9720   1.0937   7.8797   1.8094   8.1131   2.7648   26.849   3.3696   25.087   5.6468 1.762442 6.575766 
1 1 1  -26   12    1 o   77.118   1.4415   59.587   1.5713   57.151   3.0751   62.131   3.2133   75.507   2.0363   78.728   2.0408 -3.220436 2.882903 
1 1 1  -26   12    2 o  130.270   1.6674  170.371   3.0672  182.968   6.1839  157.974   6.0856  135.063   2.2893  125.476   2.4250 9.586464 3.334887 
1 1 1  -26   12    3 o  170.507   2.0219  291.710   4.8609  300.398   10.264  283.892   9.2344  172.885   2.9683  168.129   2.7462 4.756073 4.043852 
1 1 1  -26   12    4 o   58.047   1.5207   33.787   1.2475   33.906   2.4484   33.663   2.5436   58.154   2.1051   57.939   2.1951 0.2149582 3.041330 
1 1 1  -26   12    5 o  119.314   1.6173  142.536   2.7220  136.507   5.1732  149.232   5.7446  116.667   2.2171  121.961   2.3551 -5.293663 3.234512 
1 1 1  -26   12    6 o   75.641   1.3443   57.477   1.4307   54.764   2.9829   59.978   2.7494   73.911   2.0179   77.371   1.7768 -3.459541 2.688671 
1 1 1  -26   12    7 o   80.991   1.5203   65.812   1.7394   64.911   3.5574   66.675   3.4038   80.441   2.2112   81.541   2.0872 -1.099190 3.040640 
1 1 1  -26   12    8 o  122.228   1.6103  149.928   2.7829  149.437   5.6279  150.408   5.5050  122.025   2.3060  122.432   2.2482 -0.4065933 3.220598 
1 1 1  -26   12    9 o   47.872   1.8201   23.112   1.0380   22.760   3.0996   23.289   1.5606   47.530   3.2607   48.214   1.6184 -0.6836624 3.640234 
1 1 1  -26   12   10 o   46.156   1.8543   21.325   1.1993   22.487   2.6419   20.358   2.1965   47.288   2.7934   45.024   2.4393 2.264160 3.708545 
1 1 1  -26   12   11 o   51.235   1.4814   26.646   0.9528   25.221   2.5958   27.473   1.5053   50.095   2.5909   52.374   1.4370 -2.279118 2.962757 
1 1 1  -26   12   12 o  102.362   1.7989  105.771   2.3404  103.622   6.3191  107.035   3.7171  101.400   3.1159  103.323   1.7988 -1.923340 3.597863 
1 1 1  -26   12   13 o   42.329   1.6508   18.118   0.9729   16.770   2.1043   19.277   1.8094   40.834   2.5767   43.825   2.0644 -2.990467 3.301636 
1 1 1  -26   12   14 o   21.375   2.3069   4.5467   0.6883   5.5542   1.5698   3.7601   1.2257   23.447   3.3475   19.302   3.1751 4.145144 4.613781 
1 1 1  -26   12   15 o   92.246   1.5384   83.963   1.9649   99.235   4.6479   72.779   3.4038   99.349   2.3392   85.143   1.9989 14.20621 3.076886 
1 1 1  -26   12   16 o   42.676   1.6475   18.159   0.9785   23.697   2.1750   13.630   1.7787   48.548   2.2400   36.803   2.4165 11.74501 3.294986 
1 1 1  -26   12   17 f   91.794   1.4417   84.308   1.8605   90.397   4.0427   79.116   3.4468   94.832   2.1315   88.757   1.9417 6.075027 2.883347 
1 1 1  -26   12   18 o   40.097   1.8354   16.204   1.0335   16.211   2.2180   16.199   1.9354   40.083   2.7667   40.111   2.4125 -0.2763367E-01 3.670835 
1 1 1  -26   12   19 o   45.363   1.9906   20.656   1.2343   21.728   2.9491   19.885   2.1228   46.302   3.1846   44.424   2.3892 1.877922 3.981221 
1 1 1  -26   12   20 o   57.190   1.5688   32.767   1.2494   34.652   2.8262   31.273   2.2395   58.620   2.4107   55.760   2.0082 2.860252 3.137509 
1 1 1  -26   12   21 o   43.656   1.7437   18.680   1.0478   24.610   2.5498   14.543   1.7787   49.344   2.5836   37.968   2.3423 11.37630 3.487362 
1 1 1  -26   12   22 o   26.130   2.7161   7.1997   0.9217   6.5864   2.1965   7.6431   1.5882   24.825   4.5967   27.434   2.8946 -2.608770 5.432135 
1 1 1  -26   12   23 o   40.388   2.0458   16.544   1.1643   18.730   2.4699   14.595   2.2026   42.907   2.8782   37.869   2.9082 5.037868 4.091699 
1 1 1  -26   12   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   12   25 o   55.980   1.4774   31.992   1.1446   29.175   2.5098   34.354   2.1043   53.609   2.3409   58.350   1.8032 -4.741768 2.954845 
1 1 1  -26   12   26 o   41.000   2.1438   17.366   1.2314   19.476   2.4146   15.170   2.5129   43.648   2.7660   38.353   3.2760 5.295395 4.287554 
1 1 1  -26   12   27 o   49.609   1.8692   25.122   1.3083   22.674   2.5037   27.802   2.7402   47.076   2.6592   52.141   2.6277 -5.065311 3.738458 
1 1 1  -26   12   28 o   57.343   1.8129   33.495   1.4494   35.460   3.2625   31.924   2.6081   58.733   2.7774   55.953   2.3306 2.779465 3.625702 
1 1 1  -26   12   29 o   15.027   3.5510   2.2938   0.9608   3.4621   1.7388   0.8509   2.1473   17.472   4.8214   12.583   5.2146 4.888301 7.101971 
1 1 1  -26   12   30 o   29.046   2.5094   9.0296   0.9974   8.1531   2.2364   9.7352   1.8002   27.506   4.0653   30.585   2.9429 -3.079432 5.018740 
1 1 1  -26   12   31 o   34.029   2.1669   11.946   1.0109   11.013   1.7326   13.253   2.4269   32.638   2.6542   35.420   3.4259 -2.781105 4.333796 
1 1 1  -26   12   32 o   11.465   3.5635  -0.0774   1.1156  -1.0291   2.0367   1.0752   2.4668   9.7606   4.4952   13.169   5.5306 -3.407979 7.127022 
1 1 1  -26   12   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   12   34 o   15.537   3.4843   2.7895   0.9112   4.1257   1.8616   1.5084   1.7848   18.462   4.9424   12.613   4.9127 5.848759 6.968647 
1 1 1  -26   12   35 o   17.638   3.9792   3.8020   1.1585   6.3590   2.6972   1.8770   2.0306   21.862   5.9926   13.414   5.2370 8.447843 7.958479 
1 1 1  -26   12   36 o   32.594   2.8129   12.077   1.2805   11.446   2.7341   12.632   2.4084   31.414   4.3517   33.775   3.5654 -2.361347 5.625840 
1 1 1  -26   13    1 o   38.333   1.7040   14.737   0.9230   15.338   1.9046   14.171   1.7910   39.090   2.4362   37.577   2.3831 1.513897 3.407965 
1 1 1  -26   13    2 o   97.660   1.4375   95.794   1.9770   92.028   4.1103   99.284   3.8093   95.793   2.1454   99.527   1.9137 -3.734131 2.874906 
1 1 1  -26   13    3 o   81.717   1.4436   66.970   1.6619   66.552   3.4929   67.350   3.1703   81.462   2.1439   81.971   1.9338 -0.5092926 2.887151 
1 1 1  -26   13    4 o  114.752   1.6847  131.531   2.7221  119.240   5.0780  145.732   5.8675  109.010   2.3291  120.494   2.4348 -11.48400 3.369430 
1 1 1  -26   13    5 o   50.350   1.5381   25.424   1.0950   26.195   2.2211   24.674   2.1596   51.103   2.1731   49.597   2.1772 1.505745 3.076104 
1 1 1  -26   13    6 o   65.574   1.4408   43.023   1.3275   35.841   2.5129   51.066   2.8140   59.779   2.1018   71.368   1.9714 -11.58855 2.881699 
1 1 1  -26   13    7 o  140.503   1.8058  198.303   3.5881  200.267   7.1793  196.341   7.1731  141.201   2.5422  139.805   2.5654 1.396591 3.611670 
1 1 1  -26   13    8 o   66.760   1.4502   44.247   1.3502   40.093   2.4054   49.564   3.0781   63.238   1.9018   70.282   2.1898 -7.044418 2.900418 
1 1 1  -26   13    9 o   45.838   1.5848   21.214   0.9103   20.635   2.5098   21.544   1.4285   45.300   2.7702   46.376   1.5401 -1.075619 3.169547 
1 1 1  -26   13   10 o   27.570   2.6222   8.4637   0.8168   5.8245   2.1903   10.033   1.3025   23.515   4.8232   31.625   2.0593 -8.109941 5.244410 
1 1 1  -26   13   11 o   46.361   2.2964   22.515   1.1246   19.728   3.7816   23.694   1.6005   44.097   4.2879   48.625   1.6458 -4.527840 4.592863 
1 1 1  -26   13   12 o   47.041   2.0670   21.243   1.0224   24.794   3.7847   19.928   1.4008   49.487   3.8239   44.594   1.5706 4.893044 4.133921 
1 1 1  -26   13   13 f   57.747   1.4314   33.056   1.1378   36.581   2.7064   30.499   1.9630   60.346   2.2424   55.147   1.7798 5.199070 2.862874 
1 1 1  -26   13   14 o  111.688   1.5890  124.889   2.4934  132.228   5.4251  118.647   4.6141  114.685   2.3652  108.691   2.1226 5.993011 3.178013 
1 1 1  -26   13   15 o   97.235   1.5200   94.333   2.0456  100.568   4.7370   89.595   3.6004   99.993   2.3687   94.477   1.9054 5.516266 3.039948 
1 1 1  -26   13   16 o   47.919   1.5021   22.461   0.9886   27.998   2.4207   18.638   1.6712   52.757   2.2942   43.080   1.9396 9.676861 3.004237 
1 1 1  -26   13   17 o   68.741   1.3788   47.257   1.3321   50.623   2.9000   44.397   2.4637   70.981   2.0428   66.500   1.8524 4.480598 2.757618 
1 1 1  -26   13   18 o   85.131   1.5519   73.242   1.8493   68.373   3.9260   77.577   3.4959   82.399   2.3823   87.863   1.9894 -5.463646 3.103744 
1 1 1  -26   13   19 f   47.452   1.6601   22.946   1.0805   20.757   2.4269   24.702   1.9476   45.336   2.6766   49.568   1.9646 -4.232883 3.320195 
1 1 1  -26   13   20 o   69.433   1.5650   47.726   1.5004   55.486   3.5727   42.108   2.5866   74.168   2.4085   64.697   1.9990 9.470535 3.130039 
1 1 1  -26   13   21 f   44.471   1.8167   20.016   1.1409   19.347   2.3224   20.662   2.2426   43.723   2.6558   45.219   2.4797 -1.495777 3.633479 
1 1 1  -26   13   22 o   96.769   1.6993   94.666   2.3248   93.760   4.5681   95.604   4.7339   96.312   2.3715   97.226   2.4345 -0.9141617 3.398636 
1 1 1  -26   13   23 f   52.047   1.5493   27.468   1.1349   24.963   2.3040   29.900   2.2364   49.667   2.3194   54.426   2.0545 -4.758907 3.098522 
1 1 1  -26   13   24 o   15.861   3.5893   2.6328   0.9038   2.3654   2.1535   2.8262   1.5575   15.560   5.5126   16.162   4.5983 -0.6027212 7.178627 
1 1 1  -26   13   25 o   49.169   1.7077   24.445   1.1737   26.029   2.6204   23.160   2.1258   50.544   2.5922   47.794   2.2240 2.750134 3.415484 
1 1 1  -26   13   26 o   66.976   1.8052   45.711   1.7073   42.010   3.3178   49.634   3.5174   64.169   2.5852   69.784   2.5202 -5.614960 3.610378 
1 1 1  -26   13   27 o   25.700   2.6391   6.7838   0.9385   8.1346   2.2272   5.7999   1.6220   27.780   4.0086   23.619   3.4337 4.161093 5.278174 
1 1 1  -26   13   28 o   13.649   3.5833   1.6039   0.9575   0.5868   2.2364   2.3654   1.6742   12.456   5.2502   14.843   4.8781 -2.387405 7.166626 
1 1 1  -26   13   29 o   26.807   2.4701   7.6496   0.9161   6.5741   1.9476   8.6047   1.7295   24.833   3.9215   28.781   3.0046 -3.948069 4.940250 
1 1 1  -26   13   30 o   18.074   3.6817   3.8255   1.0252   4.6449   1.7971   2.7371   2.3869   20.226   4.5525   15.922   5.7873 4.304537 7.363343 
1 1 1  -26   13   31 o   21.116   3.8405   5.3478   1.2187   3.2287   2.4637   7.4219   2.4115   16.797   5.9019   25.436   4.9157 -8.639744 7.680919 
1 1 1  -26   13   32 o   17.342   3.5061   3.5085   0.9276   4.8353   1.9845   2.3439   1.7418   20.215   4.9429   14.468   4.9739 5.747022 7.012297 
1 1 1  -26   13   33 o   30.806   3.3292   11.023   1.3962   12.801   2.7894   9.2406   2.7955   33.906   4.1133   27.705   5.2360 6.201159 6.658471 
1 1 1  -26   13   34 o   7.8660   2.6998  -2.6840   0.9299  -1.8493   1.9599  -3.4376   1.7695   8.7028   4.1392   7.0293   3.4673 1.673567 5.399565 
1 1 1  -26   13   35 o   7.9418   2.5843  -1.7469   0.7671   0.2765   1.3578  -4.3745   1.7633   9.4270   4.0365   6.4566   3.2283 2.970444 5.168637 
1 1 1  -26   13   36 o   29.422   2.8092   9.8905   1.1408   10.285   2.0767   9.4095   2.5313   30.557   3.3980   28.287   4.4743 2.270100 5.618352 
1 1 1  -26   14    1 o   86.571   1.3646   75.142   1.6701   74.868   3.3884   75.408   3.2932   86.412   1.9606   86.730   1.8985 -0.3186035 2.729182 
1 1 1  -26   14    2 o   95.544   1.5503   91.619   2.0929   90.114   4.2609   93.072   4.1134   94.765   2.2481   96.324   2.1352 -1.559196 3.100502 
1 1 1  -26   14    3 o   99.358   1.5311   99.099   2.1494   95.809   4.3469  102.316   4.2516   97.717   2.2242  100.999   2.1048 -3.281296 3.062234 
1 1 1  -26   14    4 f   22.638   2.8161   5.5475   0.8459   2.6634   1.6527   8.5709   1.7326   16.088   4.7867   29.188   2.9680 -13.09954 5.632219 
1 1 1  -26   14    5 o   74.144   1.4160   54.925   1.4768   51.825   2.7464   58.531   3.1949   71.898   1.9099   76.389   2.0912 -4.491180 2.832091 
1 1 1  -26   14    6 f   32.627   1.9703   10.833   0.8859   11.852   1.6251   9.6123   1.9476   34.359   2.3649   30.896   3.1520 3.463060 3.940508 
1 1 1  -26   14    7 o   49.478   1.6002   24.568   1.1196   24.094   2.2149   25.052   2.2641   48.996   2.2603   49.961   2.2659 -0.9645920 3.200474 
1 1 1  -26   14    8 f   78.061   1.5075   61.154   1.6634   62.555   3.3024   59.732   3.3515   78.967   2.0910   77.154   2.1720 1.812119 3.014928 
1 1 1  -26   14    9 o  129.278   2.3227  160.110   3.2636  189.748   11.646  148.571   4.5343  136.824   4.2558  121.732   1.8624 15.09271 4.645466 
1 1 1  -26   14   10 f   68.456   1.8484   45.892   1.4449   50.479   4.7339   43.877   2.0797   70.736   3.3462   66.175   1.5714 4.560745 3.696799 
1 1 1  -26   14   11 o   43.359   2.2660   18.682   1.0879   19.685   3.6587   18.257   1.5483   44.049   4.1530   42.669   1.8143 1.380161 4.532044 
1 1 1  -26   14   12 o   73.707   1.9672   53.623   1.6621   57.686   5.3791   51.806   2.4054   75.527   3.5610   71.887   1.6730 3.639824 3.934448 
1 1 1  -26   14   13 o   13.949   3.1544   1.6458   0.7809   3.3270   1.6681   0.1659   1.4684   17.737   4.6468   10.161   4.2672 7.575845 6.308853 
1 1 1  -26   14   14 o   82.914   1.4864   68.426   1.6776   73.009   4.0704   65.212   2.8539   85.201   2.3887   80.627   1.7698 4.573959 2.972889 
1 1 1  -26   14   15 o   48.865   1.4207   23.976   0.9811   25.421   2.0029   22.588   1.9231   50.310   1.9906   47.421   2.0277 2.889366 2.841471 
1 1 1  -26   14   16 o   63.749   1.4433   40.399   1.2810   45.195   2.9399   36.695   2.2702   67.044   2.1925   60.455   1.8776 6.588802 2.886621 
1 1 1  -26   14   17 o   83.347   1.4948   69.870   1.7498   69.255   3.7417   70.410   3.2870   82.973   2.2548   83.722   1.9631 -0.7491760 2.989596 
1 1 1  -26   14   18 f   71.738   1.4279   51.344   1.4280   55.827   3.2410   47.813   2.5528   74.485   2.1756   68.991   1.8501 5.494446 2.855878 
1 1 1  -26   14   19 o   77.872   1.4946   61.115   1.6427   57.299   3.3085   64.878   3.2625   75.436   2.1929   80.309   2.0312 -4.873016 2.989107 
1 1 1  -26   14   20 o   61.971   1.5074   38.670   1.3196   41.515   2.6941   35.939   2.5866   64.211   2.0979   59.730   2.1653 4.480686 3.014869 
1 1 1  -26   14   21 o   79.393   1.6049   63.161   1.7903   72.628   3.9229   55.213   3.2932   84.812   2.3127   73.974   2.2259 10.83807 3.209869 
1 1 1  -26   14   22 o   32.616   2.0318   10.822   0.9358   11.105   1.8340   10.528   1.9108   33.069   2.7729   32.162   2.9706 0.9075623 4.063663 
1 1 1  -26   14   23 o   20.761   3.2714   4.5257   0.9088   6.0611   2.2518   3.4867   1.5237   23.572   4.9355   17.950   4.2953 5.621510 6.542864 
1 1 1  -26   14   24 o   48.399   1.8368   23.637   1.2475   27.691   2.7556   20.284   2.2794   52.143   2.6423   44.656   2.5522 7.487892 3.673647 
1 1 1  -26   14   25 o   40.863   1.8658   16.908   1.0691   13.882   1.9722   20.490   2.3347   36.888   2.6733   44.838   2.6035 -7.950211 3.731573 
1 1 1  -26   14   26 o   40.059   1.9238   16.619   1.0692   18.982   2.0459   14.033   2.2395   43.188   2.3686   36.930   3.0321 6.258587 3.847589 
1 1 1  -26   14   27 f   36.033   2.2544   13.382   1.1057   13.824   2.6481   13.065   1.8985   36.354   3.6420   35.711   2.6581 0.6431236 4.508873 
1 1 1  -26   14   28 o   36.208   2.2100   13.670   1.1223   14.607   2.1535   12.650   2.3439   37.617   2.8623   34.799   3.3679 2.818771 4.419902 
1 1 1  -26   14   29 o   21.647   3.6450   5.4144   1.1035   4.7770   2.1811   6.0672   2.2333   20.256   5.3167   23.039   4.9877 -2.783707 7.289975 
1 1 1  -26   14   30 o   60.915   1.8290   38.309   1.5650   38.034   3.3423   38.550   2.9430   60.580   2.7586   61.250   2.4024 -0.6697502 3.658068 
1 1 1  -26   14   31 o   24.935   3.3200   6.8337   1.1237   4.4882   1.9200   10.144   2.7095   19.602   4.9047   30.268   4.4758 -10.66625 6.639934 
1 1 1  -26   14   32 o   14.286   3.9764   1.8985   1.2001   1.1459   2.4730   2.6081   2.3316   13.225   5.5451   15.347   5.7008 -2.122130 7.952783 
1 1 1  -26   14   33 o   17.934   3.5018   3.9040   0.9181   3.5205   1.7725   4.3162   1.9046   17.040   4.9241   18.828   4.9804 -1.787983 7.003700 
1 1 1  -26   14   34 o   34.281   2.2757   12.606   1.1002   12.306   2.0982   12.936   2.3132   33.945   3.0905   34.617   3.3411 -0.6722031 4.551326 
1 1 1  -26   14   35 o   13.725   3.7171   1.3352   1.0169   4.7493   2.7433  -0.6758   1.6159   18.641   6.2442   8.8090   4.0346 9.831649 7.434270 
1 1 1  -26   15    1 o   87.073   1.9298   0.0000   0.0000  ?   ?    76.020   3.3608  ?   ?    87.073   1.9298      ?      ? 
1 1 1  -26   15    2 o   66.820   1.3822   44.791   1.3034   44.228   2.6972   45.318   2.5221   66.406   2.0308   67.234   1.8756 -0.8282242 2.764460 
1 1 1  -26   15    3 f   33.726   1.9601   11.420   0.9239   14.266   1.9753   8.9180   1.7357   37.679   2.6212   29.773   2.9148 7.905664 3.920105 
1 1 1  -26   15    4 o  151.228   2.5067  229.727   7.5817  229.727   7.5817  ?   ?   151.228   2.5067  ?   ?       ?      ? 
1 1 1  -26   15    5 o   59.587   1.4485   35.338   1.2055   32.689   2.1658   38.664   2.7187   57.101   1.8964   62.074   2.1899 -4.972996 2.896928 
1 1 1  -26   15    6 o   75.045   1.4741   56.497   1.5575   56.463   3.2932   56.528   2.9553   75.011   2.1951   75.080   1.9681 -0.6848145E-01 2.948209 
1 1 1  -26   15    7 o  119.695   1.6110  143.279   2.7153  154.350   5.8399  133.660   5.0749  123.984   2.3551  115.406   2.1987 8.578445 3.221941 
1 1 1  -26   15    8 o   95.145   1.8287   88.928   2.1132   97.643   6.3498   84.581   3.1672   98.425   3.2257   91.864   1.7239 6.560936 3.657451 
1 1 1  -26   15    9 o  115.475   1.9864  128.051   2.5724  150.672   8.8043  118.714   3.6342  122.115   3.6049  108.835   1.6696 13.28018 3.972799 
1 1 1  -26   15   10 o   43.847   2.4182   19.760   1.0938   18.638   3.8769   20.201   1.5237   42.802   4.5288   44.891   1.6971 -2.089485 4.836381 
1 1 1  -26   15   11 o   94.331   1.8615   87.753   2.0168   94.467   6.5126   84.741   2.9215   96.710   3.3671   91.952   1.5886 4.757515 3.723035 
1 1 1  -26   15   12 o   24.895   2.8214   5.8479   0.9017   9.1761   2.5928   4.0735   1.3824   30.033   4.3165   19.757   3.6346 10.27634 5.642855 
1 1 1  -26   15   13 o   54.675   1.4149   29.304   1.0517   34.538   2.6266   25.808   1.7541   58.624   2.2402   50.727   1.7290 7.897732 2.829790 
1 1 1  -26   15   14 o   21.331   3.1425   4.7716   0.8951   5.0688   2.1105   4.5527   1.5544   21.813   4.9500   20.848   3.8729 0.9647274 6.285035 
1 1 1  -26   15   15 o   28.062   1.9970   7.9742   0.7809   10.012   1.6374   6.1163   1.4930   31.521   2.5973   24.603   3.0342 6.917696 3.994023 
1 1 1  -26   15   16 o   55.080   1.3184   30.187   0.9980   32.437   2.3654   28.545   1.7265   56.812   2.0818   53.347   1.6181 3.465111 2.636706 
1 1 1  -26   15   17 o   76.044   1.3853   57.314   1.4623   65.480   3.4068   51.173   2.5620   80.695   2.1109   71.392   1.7944 9.303040 2.770515 
1 1 1  -26   15   18 o   17.676   3.1794   3.3408   0.8063   2.6419   1.6343   4.0212   1.5913   15.900   4.7659   19.451   4.2094 -3.551511 6.358705 
1 1 1  -26   15   19 o   59.087   1.4359   35.254   1.1645   34.213   2.6819   36.053   2.0582   58.262   2.3015   59.913   1.7177 -1.650288 2.871856 
1 1 1  -26   15   20 o   56.141   1.5061   31.731   1.1892   32.210   2.5436   31.310   2.2333   56.514   2.2504   55.768   2.0024 0.7462425 3.012286 
1 1 1  -26   15   21 o   34.306   2.0054   11.942   0.9725   11.548   1.9016   12.356   1.9907   33.730   2.8188   34.883   2.8533 -1.153652 4.010897 
1 1 1  -26   15   22 f   39.199   2.0261   15.668   1.1189   13.928   2.2149   17.443   2.2610   36.965   2.9960   41.433   2.7285 -4.468525 4.052197 
1 1 1  -26   15   23 o   56.870   1.6866   32.586   1.3470   35.795   2.9583   29.903   2.4730   59.391   2.4906   54.349   2.2751 5.041962 3.373280 
1 1 1  -26   15   24 o   15.215   3.1836   2.1090   0.8590   4.5097   1.8340  -0.0061   1.6159   20.274   4.6237   10.156   4.3774 10.11839 6.367106 
1 1 1  -26   15   25 o   46.648   1.6594   22.122   1.0906   22.358   2.0859   21.863   2.2856   46.947   2.2215   46.349   2.4656 0.5983849 3.318784 
1 1 1  -26   15   26 o   63.917   1.8938   41.672   1.7020   44.089   3.6833   39.595   3.1642   65.561   2.8091   62.272   2.5406 3.288960 3.787536 
1 1 1  -26   15   27 o   34.004   2.1860   11.937   1.0486   10.724   2.0091   13.262   2.1934   32.190   3.1207   35.818   3.0618 -3.628803 4.371918 
1 1 1  -26   15   28 o   47.202   2.0117   23.018   1.3409   23.267   2.7771   22.785   2.5928   47.403   2.9292   47.001   2.7582 0.4025955 4.023444 
1 1 1  -26   15   29 o   12.296   3.4988   1.0642   0.9193   1.1336   1.6251   0.9738   2.1166   11.954   4.6813   12.639   5.2013 -0.6848841 6.997658 
1 1 1  -26   15   30 o   12.494   3.1668   0.9076   0.8618  -1.3179   1.8155   2.9184   1.6404   8.9511   4.1686   16.036   4.7684 -7.085176 6.333651 
1 1 1  -26   15   31 o   21.371   3.7042   5.4113   1.0978   5.0504   1.9722   5.8644   2.4760   20.802   4.8292   21.941   5.6181 -1.138668 7.408401 
1 1 1  -26   15   32 o   9.6930   3.0799  -0.5203   0.8960   0.1690   1.6527  -1.3363   1.9569   10.181   4.4079   9.2055   4.3028 0.9750624 6.159877 
1 1 1  -26   15   33 o   15.637   4.0873   2.8216   1.2369   1.7172   2.5129   3.8922   2.4361   13.823   5.6744   17.450   5.8842 -3.626666 8.174509 
1 1 1  -26   15   34 o   25.165   3.3966   7.5865   1.1395   8.0333   2.0091   7.0011   2.6327   26.956   3.7266   23.373   5.6797 3.583340 6.793128 
1 1 1  -26   15   35 o   11.028   3.2073  -1.4973   0.8216  -4.1902   1.2319   3.8953   2.4668   4.8774   2.4748   17.180   5.9180 -12.30214 6.414612 
1 1 1  -26   16    1 o   50.246   1.5309   25.637   1.0630   22.585   2.3101   28.238   1.9692   47.420   2.4359   53.071   1.8552 -5.651833 3.061877 
1 1 1  -26   16    2 o   88.748   1.5658   79.150   1.9571   76.981   4.0888   81.141   3.7540   87.563   2.3348   89.934   2.0871 -2.370689 3.131637 
1 1 1  -26   16    3 o   48.124   1.5064   23.203   1.0238   24.960   2.1289   21.575   1.9722   49.876   2.1342   46.371   2.1266 3.505032 3.012792 
1 1 1  -26   16    4 o   72.472   1.5267   52.734   1.5596   46.648   3.0443   59.127   3.1979   68.174   2.2328   76.771   2.0828 -8.596870 3.053411 
1 1 1  -26   16    5 o   59.135   1.5214   35.117   1.2710   36.698   2.5283   33.519   2.5559   60.480   2.0902   57.790   2.2114 2.690586 3.042855 
1 1 1  -26   16    6 o  104.113   1.5931  108.822   2.3453  108.236   4.7339  109.397   4.6479  103.830   2.2797  104.396   2.2261 -0.5650711 3.186285 
1 1 1  -26   16    7 o   11.447   3.2502   0.6433   0.8003   0.6113   1.5206   0.6789   1.6896   11.151   4.4748   11.743   4.7151 -0.5921717 6.500466 
1 1 1  -26   16    8 o   24.414   3.6393   6.8959   0.8065   4.5588   3.4714   7.6032   1.0506   21.296   7.0241   27.533   1.9080 -6.236700 7.278626 
1 1 1  -26   16    9 o   28.407   3.2100   7.9315   0.9258   9.3819   3.4253   7.3943   1.2687   29.686   5.9791   27.129   2.3383 2.557037 6.420092 
1 1 1  -26   16   10 o   87.776   1.7987   78.616   1.8929   74.041   5.5173   81.006   2.8815   85.653   3.2208   89.900   1.6026 -4.247765 3.597450 
1 1 1  -26   16   11 o  111.044   2.2098  125.436   2.8411  121.577   8.7706  127.285   4.2025  109.450   4.0067  112.639   1.8655 -3.189140 4.419644 
1 1 1  -26   16   12 o   16.839   3.9121   2.6183   0.9189   2.3808   3.3116   2.7095   1.2718   17.655   6.7356   16.022   3.9814 1.632748 7.824275 
1 1 1  -26   16   13 o   71.579   1.4688   51.548   1.4711   50.504   3.1887   52.442   2.7310   70.877   2.2495   72.281   1.8892 -1.403893 2.937524 
1 1 1  -26   16   14 o  101.817   1.4628  103.857   2.0937  109.062   4.5312   99.385   3.8922  104.156   2.1752   99.478   1.9563 4.677658 2.925525 
1 1 1  -26   16   15 o   75.739   1.4113   53.997   1.3844   74.143   3.9690   43.208   2.1258   85.844   2.3118   65.634   1.6194 20.21009 2.822556 
1 1 1  -26   16   16 o  100.454   1.4755  101.124   2.0898  109.044   4.4483   94.108   3.9414  104.140   2.1357   96.769   2.0365 7.370811 2.951032 
1 1 1  -26   16   17 o   54.966   1.4673   30.090   1.1178   32.966   2.5958   27.915   1.9630   57.219   2.2684   52.712   1.8620 4.506119 2.934697 
1 1 1  -26   16   18 o   44.255   1.6611   19.657   1.0325   20.997   2.2548   18.524   1.9046   45.622   2.4712   42.887   2.2205 2.734615 3.322299 
1 1 1  -26   16   19 o   57.001   1.5558   33.257   1.2255   25.713   2.4852   40.596   2.4177   50.468   2.4622   63.535   1.9026 -13.06706 3.111657 
1 1 1  -26   16   20 o   50.605   1.6572   25.898   1.1823   24.960   2.4422   26.779   2.2917   49.690   2.4575   51.519   2.2241 -1.828609 3.314499 
1 1 1  -26   16   21 o   53.000   1.6361   28.232   1.2099   30.063   2.7218   26.766   2.1780   54.493   2.4974   51.508   2.1143 2.984806 3.272176 
1 1 1  -26   16   22 o   67.969   1.5733   46.593   1.4457   47.453   3.5113   45.991   2.4576   68.375   2.5677   67.562   1.8188 0.8121872 3.146569 
1 1 1  -26   16   23 o   70.833   1.4161   50.451   1.4066   53.867   3.0966   47.607   2.5774   72.976   2.1216   68.689   1.8761 4.286522 2.832178 
1 1 1  -26   16   24 o   53.971   1.6501   29.549   1.2577   30.447   2.6143   28.717   2.4238   54.741   2.3879   53.201   2.2780 1.539730 3.300146 
1 1 1  -26   16   25 o   28.414   2.8270   8.5128   1.1134   8.0148   2.4515   8.9272   2.0398   27.487   4.4593   29.341   3.4760 -1.854315 5.654047 
1 1 1  -26   16   26 o   64.181   1.5740   42.021   1.4071   40.394   3.0812   43.389   2.5897   62.923   2.4484   65.439   1.9787 -2.516651 3.148015 
1 1 1  -26   16   27 o   41.994   2.1544   18.164   1.2739   20.493   2.7402   16.140   2.3808   44.483   3.0801   39.506   3.0132 4.976788 4.308869 
1 1 1  -26   16   28 o   23.460   2.9276   5.9387   0.9378   6.5065   2.1074   5.4835   1.6896   24.165   4.5278   22.755   3.7125 1.409277 5.855277 
1 1 1  -26   16   29 o   29.247   3.0537   9.3144   1.2619   8.7337   2.4668   9.9226   2.5835   28.291   4.3597   30.202   4.2771 -1.911568 6.107429 
1 1 1  -26   16   30 o   23.037   3.1663   5.9093   0.9846   4.9643   1.7725   7.0902   2.2149   21.002   4.3650   25.072   4.5879 -4.069624 6.332643 
1 1 1  -26   16   31 o   46.217   2.0078   22.338   1.3097   23.283   2.7464   21.476   2.5037   47.094   2.9159   45.341   2.7609 1.752289 4.015594 
1 1 1  -26   16   32 o   29.266   2.5428   9.1523   1.0341   8.0456   1.8155   10.617   2.4023   27.411   3.3117   31.121   3.8596 -3.710533 5.085634 
1 1 1  -26   16   33 o   30.899   2.8954   10.785   1.2189   12.002   2.2303   9.3174   2.6880   33.385   3.3402   28.413   4.7303 4.972143 5.790719 
1 1 1  -26   16   34 f   47.130   2.2436   23.977   1.4945   24.727   2.9768   23.221   3.0013   47.944   3.1044   46.316   3.2400 1.627548 4.487244 
1 1 1  -26   16   35 f   40.285   2.8016   18.420   1.5241   17.778   3.5850   18.896   2.6511   38.832   4.6161   41.737   3.1760 -2.905533 5.603114 
1 1 1  -26   17    1 o  102.672   1.5139  105.781   2.1954   97.920   4.2977  113.990   4.4882   98.768   2.1757  106.577   2.1056 -7.809387 3.027733 
1 1 1  -26   17    2 o   18.116   3.0470   3.4680   0.7682   3.2901   1.6220   3.6280   1.4592   17.662   4.5613   18.571   4.0413 -0.9093227 6.094092 
1 1 1  -26   17    3 o   31.359   2.0580   10.049   0.8799   8.8596   1.9876   10.995   1.5790   29.634   3.3536   33.084   2.3864 -3.450127 4.115978 
1 1 1  -26   17    4 o  110.037   1.6080  120.529   2.4507  130.529   5.6863  112.954   4.3069  113.967   2.4947  106.106   2.0295 7.861313 3.215977 
1 1 1  -26   17    5 o   67.050   1.4486   45.150   1.3706   43.917   2.8201   46.317   2.6665   66.149   2.1316   67.951   1.9621 -1.801842 2.897173 
1 1 1  -26   17    6 o   87.688   1.5737   77.197   1.9512   75.402   3.8584   79.033   3.9475   86.657   2.2263   88.719   2.2247 -2.062256 3.147325 
1 1 1  -26   17    7 o  100.223   1.6790  100.885   2.3695  101.708   5.0196  100.150   4.4882  100.584   2.4952   99.861   2.2472 0.7234192 3.358011 
1 1 1  -26   17    8 o   80.869   1.9238   65.512   1.8371   66.733   5.6125   64.917   2.7310   81.267   3.4531   80.470   1.6969 0.7972031 3.847554 
1 1 1  -26   17    9 o  103.846   2.1679  103.207   2.4841  123.282   8.7153   95.204   3.4744  110.258   3.9522   97.433   1.7830 12.82520 4.335774 
1 1 1  -26   17   10 o  130.488   2.3740  168.422   3.5413  182.166   11.511  162.315   5.1149  133.815   4.3010  127.162   2.0112 6.652428 4.747996 
1 1 1  -26   17   11 o  112.921   2.2108  127.307   2.8860  132.772   9.1392  124.785   4.2179  114.331   3.9968  111.511   1.8912 2.820007 4.421689 
1 1 1  -26   17   12 o   45.296   2.2208   19.375   1.0847   24.180   3.9659   17.566   1.4930   48.751   4.0675   41.842   1.7841 6.909637 4.441609 
1 1 1  -26   17   13 o   46.979   1.5596   22.567   1.0115   17.716   2.0797   27.160   1.9692   41.947   2.4790   52.011   1.8930 -10.06398 3.119158 
1 1 1  -26   17   14 o   75.368   1.3188   55.426   1.3643   69.777   3.3515   45.573   2.3009   83.341   2.0108   67.396   1.7070 15.94483 2.637626 
1 1 1  -26   17   15 o   89.812   1.5204   79.640   1.8953   95.653   4.4483   67.753   3.3024   97.505   2.2810   82.118   2.0108 15.38758 3.040769 
1 1 1  -26   17   16 o   24.362   2.4050   5.9013   0.8110   7.9411   1.8924   4.3715   1.4193   27.973   3.3824   20.751   3.4197 7.221937 4.809932 
1 1 1  -26   17   17 o   59.680   1.3785   35.771   1.1623   37.998   2.4023   33.684   2.2518   61.477   1.9538   57.884   1.9451 3.592781 2.756944 
1 1 1  -26   17   18 o   16.243   3.0079   2.8276   0.7014   2.2917   1.5974   3.2471   1.2503   14.965   4.7555   17.521   3.6844 -2.556074 6.015791 
1 1 1  -26   17   19 o   27.705   2.4207   7.7263   0.9291   8.7398   2.1750   6.9704   1.6220   29.221   3.7215   26.189   3.0968 3.032465 4.841457 
1 1 1  -26   17   20 o   54.194   1.7075   29.807   1.2829   28.671   2.8570   30.732   2.3286   53.183   2.6859   55.205   2.1090 -2.021404 3.415017 
1 1 1  -26   17   21 o   12.932   3.4160   1.2800   0.8463   0.3656   2.2057   1.8493   1.3732   12.356   5.2114   13.507   4.4178 -1.151258 6.831969 
1 1 1  -26   17   22 o   38.737   1.9025   15.181   1.0349   12.647   1.9261   18.122   2.2364   35.253   2.7319   42.220   2.6485 -6.967346 3.804958 
1 1 1  -26   17   23 o   69.913   1.4369   49.339   1.4161   51.468   3.0044   47.441   2.6788   71.308   2.1067   68.518   1.9548 2.789337 2.873879 
1 1 1  -26   17   24 o   34.141   2.5100   12.074   1.2115   12.475   2.4668   11.686   2.3808   34.697   3.5548   33.584   3.5445 1.112427 5.019983 
1 1 1  -26   17   25 o   32.590   2.3236   10.946   1.0651   11.720   2.3071   10.282   1.9784   33.606   3.4325   31.574   3.1329 2.032873 4.647281 
1 1 1  -26   17   26 o   39.296   1.9484   15.851   1.0808   17.317   2.2118   14.451   2.1135   41.096   2.6911   37.496   2.8183 3.599545 3.896804 
1 1 1  -26   17   27 o   36.227   2.5019   13.781   1.2805   13.603   2.6143   13.953   2.5098   35.949   3.6361   36.506   3.4376 -0.5567970 5.003804 
1 1 1  -26   17   28 o   59.804   1.6876   36.633   1.4067   36.984   3.1242   36.345   2.5590   59.923   2.6069   59.685   2.1437 0.2379837 3.375128 
1 1 1  -26   17   29 o   12.264   3.5117   1.0254   0.9450   1.1766   1.7940   0.8571   1.9968   12.335   4.8921   12.193   5.0393 0.1413784 7.023336 
1 1 1  -26   17   30 o   15.099   3.2309   1.4673   0.9204  -1.4285   1.5206   5.9075   2.3316   7.8690   3.7040   22.329   5.2947 -14.45952 6.461730 
1 1 1  -26   17   31 o   46.617   2.0969   22.904   1.3593   22.585   3.0136   23.166   2.4760   46.069   3.2708   47.166   2.6248 -1.097507 4.193777 
1 1 1  -26   17   32 o   21.107   3.8236   5.4744   1.1340   6.5003   2.5682   4.6633   2.0306   22.697   5.6684   19.518   5.1331 3.179716 7.647214 
1 1 1  -26   17   33 o   36.175   1.9615   13.778   0.9996   15.615   2.0675   12.058   1.9354   38.571   2.6801   33.780   2.8647 4.790668 3.922911 
1 1 1  -26   17   34 o   24.106   2.9488   6.7427   0.9606   4.7770   1.8616   8.8381   1.9845   19.826   4.7501   28.386   3.4955 -8.560486 5.897614 
1 1 1  -26   17   35 o   13.608   5.3057   0.0000   0.0000  ?   ?    2.0675   2.0828  ?   ?    13.608   5.3057      ?      ? 
1 1 1  -26   18    1 o   34.519   2.0744   11.832   0.9969   13.833   2.3040   10.307   1.7572   37.039   3.1103   32.000   2.7456 5.038830 4.148740 
1 1 1  -26   18    2 o   56.808   1.5573   32.426   1.2463   28.373   2.4269   36.704   2.5620   53.148   2.2831   60.468   2.1185 -7.320133 3.114619 
1 1 1  -26   18    3 o   39.395   1.7438   15.622   0.9692   14.297   1.9292   16.961   1.9476   37.706   2.5582   41.085   2.3703 -3.378437 3.487520 
1 1 1  -26   18    4 o   20.424   3.3054   4.4078   0.9340   4.7862   1.9446   4.0581   1.7971   21.269   4.6970   19.578   4.6521 1.691093 6.610892 
1 1 1  -26   18    5 o   98.294   1.5863   97.273   2.1884   93.567   4.6449  100.574   4.1380   96.488   2.4070  100.101   2.0669 -3.613579 3.172633 
1 1 1  -26   18    6 o  112.465   1.5688  126.965   2.4939  121.743   4.8753  132.434   5.1057  110.100   2.2140  114.830   2.2231 -4.730301 3.137556 
1 1 1  -26   18    7 o   74.823   1.8846   56.880   1.5832   54.940   5.0903   57.757   2.2979   73.727   3.4521   75.920   1.5133 -2.192467 3.769264 
1 1 1  -26   18    8 o   60.792   2.0186   38.533   1.3488   34.013   4.3254   40.581   1.9599   57.950   3.7320   63.634   1.5400 -5.684010 4.037265 
1 1 1  -26   18    9 o   80.834   1.7347   62.984   1.6113   73.436   5.3268   58.451   2.3101   85.299   3.1225   76.370   1.5125 8.928886 3.469489 
1 1 1  -26   18   10 o  140.633   2.1901  196.416   3.8327  211.160   11.019  188.553   5.8767  144.265   3.8191  137.000   2.1448 7.265427 4.380137 
1 1 1  -26   18   11 o  132.794   2.4336  173.187   3.5333  192.233   12.257  165.473   4.9643  137.206   4.4667  128.383   1.9334 8.823853 4.867214 
1 1 1  -26   18   12 o   46.092   2.3213   21.345   1.0779   21.842   4.0305   21.163   1.4715   46.246   4.3576   45.937   1.6016 0.3090248 4.642613 
1 1 1  -26   18   13 o   83.804   1.4956   70.810   1.7570   67.516   3.7386   73.731   3.3147   81.925   2.2817   85.684   1.9343 -3.758766 2.991258 
1 1 1  -26   18   14 o   21.827   2.3425   4.9719   0.6837   3.4775   1.3302   6.5526   1.4070   18.168   3.7854   25.486   2.7603 -7.317911 4.684950 
1 1 1  -26   18   15 o  158.738   2.0238  252.682   4.5078  283.552   9.9717  227.214   8.2268  167.453   2.9775  150.024   2.7418 17.42874 4.047590 
1 1 1  -26   18   16 o   37.771   1.6611   14.196   0.8771   16.841   1.9876   12.107   1.5698   40.870   2.4316   34.672   2.2638 6.198505 3.322226 
1 1 1  -26   18   17 o   18.809   2.7641   3.8887   0.7313   5.6771   1.3885   1.8985   1.5452   23.677   2.9322   13.941   4.6864 9.735859 5.528113 
1 1 1  -26   18   18 o   59.069   1.4495   35.190   1.2076   33.285   2.4637   37.021   2.3685   57.481   2.1431   60.658   1.9523 -3.177719 2.899060 
1 1 1  -26   18   19 o   49.133   1.6586   24.545   1.1413   21.501   2.3409   27.442   2.2272   46.098   2.5390   52.168   2.1346 -6.070213 3.317100 
1 1 1  -26   18   20 o   67.952   1.5643   46.660   1.5002   45.702   3.0904   47.564   2.9153   67.248   2.2978   68.656   2.1231 -1.408676 3.128509 
1 1 1  -26   18   21 o   14.768   3.2398   1.6098   0.7896   4.8077   2.1995  -0.1812   1.2319   20.880   5.2648   8.6557   3.7770 12.22435 6.479508 
1 1 1  -26   18   22 o   89.181   1.7174   80.577   2.1533   83.122   4.6356   78.370   4.0212   90.419   2.5634   87.944   2.2863 2.474808 3.434841 
1 1 1  -26   18   23 o   29.623   2.3151   9.1728   0.9354   12.454   1.9507   6.1501   1.7971   34.909   2.7940   24.338   3.6921 10.57155 4.630104 
1 1 1  -26   18   24 o   57.908   1.6348   33.527   1.3079   38.686   3.1027   29.768   2.2610   61.611   2.5180   54.205   2.0856 7.406071 3.269538 
1 1 1  -26   18   25 o   15.272   3.6288   2.3569   0.9654   3.4314   1.9323   1.2841   1.9292   17.540   5.1648   13.004   5.0989 4.535591 7.257678 
1 1 1  -26   18   26 o   49.751   1.9749   25.468   1.3878   25.135   2.8416   25.786   2.7126   49.390   2.8767   50.111   2.7066 -0.7206116 3.949772 
1 1 1  -26   18   27 o   30.404   2.5100   9.8513   1.0514   10.961   1.9538   8.5586   2.2764   32.497   3.0061   28.311   4.0203 4.186058 5.019914 
1 1 1  -26   18   28 o   12.320   3.5577   0.5448   0.9681   2.5928   2.4576  -0.7864   1.5974   15.765   5.8534   8.8759   4.0456 6.888909 7.115402 
1 1 1  -26   18   29 o   17.535   3.9092   3.5502   1.0737   3.0321   1.9599   4.1779   2.3747   16.318   5.2759   18.753   5.7701 -2.435282 7.818488 
1 1 1  -26   18   30 o   26.361   3.0802   7.8143   1.1072   8.6876   2.1504   6.8874   2.2825   28.345   3.7932   24.376   4.8541 3.969446 6.160391 
1 1 1  -26   18   31 o   17.289   3.2589   3.3312   0.9521   0.7158   1.8463   6.1163   1.9661   11.464   4.7982   23.113   4.4113 -11.64923 6.517811 
1 1 1  -26   18   32 o   25.872   2.5394   7.3498   0.9147   7.7722   1.7080   6.8628   1.9692   26.918   3.1726   24.826   3.9659 2.092077 5.078776 
1 1 1  -26   18   33 o   35.222   2.3387   13.257   1.1315   14.675   2.6941   12.230   1.9507   36.501   3.6905   33.942   2.8736 2.558311 4.677333 
1 1 1  -26   18   34 o   19.439   3.4744   4.6592   0.9556   4.7647   1.9599   4.5588   1.8647   19.606   4.9855   19.272   4.8404 0.3340626 6.948743 
1 1 1  -26   19    1 o   71.641   1.3884   51.556   1.4047   48.556   2.8170   54.540   2.8017   69.552   2.0251   73.730   1.8999 -4.177925 2.776852 
1 1 1  -26   19    2 o   37.146   1.8896   13.820   0.9756   14.515   2.2180   13.274   1.7418   37.952   2.9221   36.339   2.3966 1.613014 3.779201 
1 1 1  -26   19    3 o   19.538   3.2158   3.9448   0.8486   4.8169   2.0582   3.3331   1.4438   21.303   4.9254   17.772   4.1360 3.531567 6.431657 
1 1 1  -26   19    4 o  118.574   1.5744  141.129   2.6380  146.064   5.4405  136.483   5.1210  120.578   2.2560  116.570   2.1965 4.007973 3.148705 
1 1 1  -26   19    5 o   76.056   1.3783   58.141   1.4791   54.104   2.9768   62.128   2.9399   73.417   2.0273   78.695   1.8679 -5.278374 2.756627 
1 1 1  -26   19    6 o  146.919   1.7532  217.093   3.6426  213.943   7.2622  220.262   7.3083  145.847   2.4897  147.992   2.4691 -2.145203 3.506439 
1 1 1  -26   19    7 f  125.047   2.1700  157.663   3.1772  158.082   9.7659  157.461   4.7094  124.822   3.9119  125.273   1.8797 -0.4502792 4.340065 
1 1 1  -26   19    8 o   45.220   1.8298   19.693   0.9502   23.101   3.1488   18.220   1.3609   47.809   3.2931   42.631   1.5961 5.177750 3.659511 
1 1 1  -26   19    9 o   61.558   1.7059   35.996   1.2470   44.731   4.0120   32.056   1.8094   66.572   3.0133   56.544   1.6000 10.02778 3.411751 
1 1 1  -26   19   10 o   54.940   2.1282   31.908   1.2424   27.150   4.1042   33.973   1.7818   51.668   3.9717   58.213   1.5304 -6.545181 4.256351 
1 1 1  -26   19   11 o   81.013   1.8423   65.304   1.7383   68.509   5.4620   63.808   2.5498   82.260   3.3200   79.765   1.5983 2.494942 3.684646 
1 1 1  -26   19   12 o   61.620   1.9136   37.510   1.3746   40.535   4.3530   36.114   2.0091   63.241   3.4416   59.999   1.6743 3.241425 3.827265 
1 1 1  -26   19   13 f   15.636   2.8814   2.4363   0.7550   0.3011   1.5575   4.4452   1.4653   10.653   4.4295   20.619   3.6865 -9.966100 5.762836 
1 1 1  -26   19   14 o   63.931   1.4554   40.090   1.2742   48.329   3.1334   34.443   2.1473   69.297   2.2609   58.565   1.8333 10.73217 2.910738 
1 1 1  -26   19   15 f   85.395   1.4505   72.442   1.7187   81.543   3.9997   65.584   3.0136   89.998   2.2221   80.792   1.8651 9.205795 2.901084 
1 1 1  -26   19   16 o   54.618   1.4813   30.298   1.1254   26.941   2.3992   33.264   2.1197   51.704   2.3202   57.533   1.8421 -5.829536 2.962548 
1 1 1  -26   19   17 o   34.947   1.8162   12.333   0.8943   14.002   1.8555   10.780   1.7265   37.240   2.4913   32.655   2.6435 4.584770 3.632446 
1 1 1  -26   19   18 o   63.058   1.5261   40.382   1.3106   38.188   3.0505   42.034   2.2979   61.463   2.4816   64.654   1.7770 -3.190544 3.052218 
1 1 1  -26   19   19 o   50.812   1.6741   26.237   1.1930   23.657   2.4668   28.653   2.3101   48.337   2.5517   53.287   2.1676 -4.950737 3.348107 
1 1 1  -26   19   20 o   36.735   2.1111   13.828   1.0236   13.412   2.5682   14.104   1.7019   36.127   3.5544   37.343   2.2787 -1.216286 4.222131 
1 1 1  -26   19   21 f   29.671   2.3595   8.9651   0.9828   10.316   2.1688   7.8459   1.7971   31.678   3.4232   27.664   3.2481 4.013809 4.718971 
1 1 1  -26   19   22 o   57.876   1.6495   33.905   1.3436   35.663   2.8877   32.376   2.5129   59.235   2.4375   56.516   2.2232 2.719234 3.299050 
1 1 1  -26   19   23 o   21.733   3.5924   5.2593   1.0667   5.0319   2.4760   5.4313   1.8739   21.087   5.7247   22.380   4.3416 -1.292936 7.184759 
1 1 1  -26   19   24 o   14.165   3.6859   1.4452   0.9794   3.6772   2.4791  -0.0123   1.6189   18.213   5.9359   10.117   4.3712 8.096083 7.371768 
1 1 1  -26   19   25 o   21.623   2.9862   5.0318   0.8905   3.2717   1.6343   7.1393   1.9569   17.154   4.6482   26.091   3.7501 -8.936502 5.972337 
1 1 1  -26   19   26 o   14.543   3.7075   1.5607   1.0165   4.2547   2.5375  -0.2396   1.6957   19.139   5.9800   9.9468   4.3842 9.192181 7.415010 
1 1 1  -26   19   27 o   25.574   2.3550   6.8858   0.8439   6.3467   1.7664   7.3789   1.6159   24.511   3.6033   26.637   3.0331 -2.126160 4.709936 
1 1 1  -26   19   28 o   57.326   1.8445   33.704   1.4677   36.139   3.3669   31.823   2.6020   58.968   2.8549   55.683   2.3364 3.284397 3.689048 
1 1 1  -26   19   29 o   28.723   2.8089   9.1810   1.0602   10.850   1.9753   7.2468   2.2886   32.187   3.0685   25.259   4.7058 6.928070 5.617837 
1 1 1  -26   19   30 f   14.290   3.3695   1.2280   0.9930   4.9797   2.2579  -1.7172   1.7725   20.226   5.4559   8.3531   3.9555 11.87281 6.738911 
1 1 1  -26   19   31 o   34.808   2.4001   13.177   1.1161   12.024   2.6481   14.018   1.9292   32.992   4.0131   36.624   2.6338 -3.631435 4.800232 
1 1 1  -26   19   32 o   19.747   3.6490   4.7065   1.0368   3.3823   1.8770   6.3406   2.3163   16.675   5.1298   22.818   5.1911 -6.142611 7.298076 
1 1 1  -26   19   33 o   16.183   3.6455   3.2103   0.9556   4.1902   2.0214   2.3316   1.8125   18.221   5.2562   14.146   5.0528 4.074769 7.290936 
1 1 1  -26   19   34 o   32.211   2.9326   0.0000   0.0000  ?   ?    11.118   1.8893  ?   ?    32.211   2.9326      ?      ? 
1 1 1  -26   20    1 o   33.914   2.0429   11.578   0.9777   12.058   2.0552   11.142   1.8647   34.575   2.9720   33.252   2.8039 1.322807 4.085890 
1 1 1  -26   20    2 o   20.863   2.9219   4.5594   0.8448   6.7000   1.7971   2.6604   1.5944   25.733   3.4919   15.993   4.6858 9.739814 5.843805 
1 1 1  -26   20    3 f  103.946   1.5730  108.616   2.3108  105.268   4.6571  111.913   4.5865  102.344   2.2752  105.548   2.1727 -3.203827 3.145998 
1 1 1  -26   20    4 f   76.540   1.4896   58.281   1.5716   63.105   3.7018   54.722   2.7310   79.229   2.3361   73.851   1.8490 5.377426 2.979295 
1 1 1  -26   20    5 f   29.740   2.2461   8.9269   0.9435   9.1238   1.9538   8.7429   1.8248   30.050   3.2509   29.430   3.1002 0.6202793 4.492190 
1 1 1  -26   20    6 o   32.765   3.1105   11.543   1.2135   9.5048   3.2195   12.776   1.9476   29.919   5.5878   35.611   2.7346 -5.691692 6.221059 
1 1 1  -26   20    7 o   69.987   1.7577   48.706   1.3996   50.885   4.5343   47.733   2.0244   70.961   3.1949   69.012   1.4667 1.948616 3.515494 
1 1 1  -26   20    8 o   40.878   2.0494   17.109   0.9688   16.165   2.9706   17.566   1.4377   39.911   3.7215   41.846   1.7179 -1.934166 4.098876 
1 1 1  -26   20    9 f   16.431   3.8734   2.2850   0.8378   4.2824   3.0720   1.5360   1.1520   20.397   6.6062   12.466   4.0462 7.931083 7.746855 
1 1 1  -26   20   10 o   63.572   1.9270   40.466   1.3229   41.460   4.5527   40.059   1.8647   63.930   3.5607   63.214   1.4749 0.7159233 3.854085 
1 1 1  -26   20   11 o   63.719   1.8097   39.882   1.3271   43.776   4.2977   38.142   1.9200   65.763   3.2676   61.674   1.5566 4.089508 3.619384 
1 1 1  -26   20   12 o   37.141   3.6480   16.908   1.0442   10.377   4.2977   19.003   1.3793   30.754   7.1218   43.529   1.5844 -12.77563 7.295938 
1 1 1  -26   20   13 f   66.752   1.3866   44.595   1.3012   47.647   2.8262   41.991   2.4115   68.845   2.0526   64.660   1.8648 4.185188 2.773198 
1 1 1  -26   20   14 o   38.044   1.7691   13.970   0.9031   18.297   2.3777   11.320   1.4561   42.549   2.7941   33.538   2.1708 9.010967 3.538294 
1 1 1  -26   20   15 o   83.927   1.6171   70.819   1.9146   67.178   3.6372   74.865   4.0427   81.671   2.2268   86.184   2.3454 -4.512230 3.234112 
1 1 1  -26   20   16 o   25.591   2.0561   6.6307   0.7438   6.8383   1.5237   6.4328   1.4531   25.979   2.9325   25.203   2.8827 0.7765255 4.112157 
1 1 1  -26   20   17 o   85.329   1.4298   72.960   1.7177   82.250   3.6987   64.905   3.2072   90.368   2.0465   80.290   1.9972 10.07816 2.859531 
1 1 1  -26   20   18 o   18.981   2.9564   3.9863   0.8149   1.8371   1.7725   5.8153   1.5084   14.070   4.9997   23.892   3.1566 -9.821561 5.912787 
1 1 1  -26   20   19 o   91.868   1.5093   85.189   1.9577   85.537   4.0520   84.864   3.7878   92.021   2.2016   91.714   2.0650 0.3072968 3.018513 
1 1 1  -26   20   20 o   28.908   2.3582   8.5265   0.9474   9.0071   2.1565   8.1500   1.6896   29.560   3.6478   28.257   2.9897 1.302462 4.716425 
1 1 1  -26   20   21 o   14.274   3.5714   1.9632   0.9008   1.8493   1.9139   2.0644   1.7019   14.189   5.1798   14.358   4.9182 -0.1694632 7.142732 
1 1 1  -26   20   22 o   40.809   1.8734   17.012   1.0783   15.661   2.1627   18.355   2.1504   39.156   2.7616   42.461   2.5322 -3.305508 3.746800 
1 1 1  -26   20   23 o   12.721   3.6483   0.7842   0.9386   2.2856   2.6112  -0.0584   1.4653   15.851   6.0003   9.5914   4.1517 6.259643 7.296593 
1 1 1  -26   20   24 o   21.565   2.8129   4.9687   0.8252   5.0043   1.8401   4.9398   1.4961   21.328   4.4585   21.803   3.4309 -0.4746819 5.625795 
1 1 1  -26   20   25 f   28.625   2.8179   8.4135   1.1100   11.182   2.7034   6.4850   1.8831   32.428   4.1682   24.823   3.7932 7.605335 5.635802 
1 1 1  -26   20   26 o   19.921   3.5442   4.4200   0.9494   5.1886   2.4545   3.9352   1.5483   21.017   5.6971   18.825   4.2176 2.192106 7.088366 
1 1 1  -26   20   27 o   33.617   2.3641   11.925   1.1149   12.764   2.1443   11.016   2.3224   34.985   3.0646   32.250   3.6007 2.734936 4.728273 
1 1 1  -26   20   28 o   21.397   3.3648   5.1454   1.0368   3.0321   1.9261   7.6093   2.2456   16.312   5.2258   26.482   4.2400 -10.16945 6.729514 
1 1 1  -26   20   29 o   18.345   3.6949   3.7918   1.1916   0.7250   2.4576   6.6785   2.3132   12.757   5.4453   23.933   4.9958 -11.17636 7.389800 
1 1 1  -26   20   30 o   22.968   3.0567   6.0655   0.9415   5.0012   2.0797   6.9458   1.7203   20.446   5.0979   25.491   3.3743 -5.045715 6.113440 
1 1 1  -26   20   31 o   22.314   3.5651   6.0308   1.0630   5.5787   2.7126   6.3222   1.7480   20.580   6.1342   24.047   3.6345 -3.466494 7.130108 
1 1 1  -26   20   32 o   21.897   3.7731   5.8860   1.1274   6.1256   2.7249   5.7170   1.9231   21.675   6.0551   22.119   4.5035 -0.4440250 7.546216 
1 1 1  -26   20   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   20   34 o   15.566   4.8882   0.0000   0.0000  ?   ?    3.0259   1.6927  ?   ?    15.566   4.8882      ?      ? 
1 1 1  -26   21    1 o   52.329   1.4258   27.568   1.0496   26.266   2.1903   28.766   2.0152   51.125   2.1421   53.533   1.8822 -2.407978 2.851560 
1 1 1  -26   21    2 o   48.058   1.4967   23.196   0.9948   23.273   2.2671   23.135   1.7725   48.102   2.3566   48.013   1.8459 0.8911896E-01 2.993462 
1 1 1  -26   21    3 o   15.895   3.2369   2.5586   0.7596   3.5420   1.7818   1.8278   1.3240   18.268   4.8101   13.522   4.3328 4.745689 6.473802 
1 1 1  -26   21    4 o   66.584   1.5002   44.605   1.4092   42.802   2.8877   46.323   2.7525   65.255   2.2126   67.914   2.0265 -2.658775 3.000385 
1 1 1  -26   21    5 o  103.882   1.5315  108.365   2.2482  113.246   4.6356  103.769   4.3653  106.147   2.1836  101.616   2.1479 4.530159 3.062966 
1 1 1  -26   21    6 o   71.144   1.7591   52.581   1.4776   46.197   4.2977   55.926   2.2518   67.596   3.1790   74.691   1.5074 -7.094490 3.518239 
1 1 1  -26   21    7 o   41.144   1.9103   16.298   0.8734   19.096   3.0198   15.160   1.2288   43.406   3.4785   38.882   1.5802 4.524353 3.820569 
1 1 1  -26   21    8 o   73.503   2.1330   53.835   1.6200   56.294   5.9197   52.909   2.2303   74.364   3.9803   72.641   1.5351 1.722237 4.266038 
1 1 1  -26   21    9 o   76.853   1.8622   59.639   1.7171   59.197   5.0842   59.864   2.5928   76.459   3.3248   77.248   1.6782 -0.7890091 3.724315 
1 1 1  -26   21   10 o   50.586   1.9583   25.349   1.1611   27.178   3.6403   24.493   1.7050   51.767   3.5161   49.406   1.7255 2.360538 3.916633 
1 1 1  -26   21   11 o   94.328   2.1319   90.986   2.2739   87.128   7.2131   92.762   3.3208   92.512   3.8984   96.143   1.7270 -3.631027 4.263851 
1 1 1  -26   21   12 o   74.074   1.7737   55.507   1.5916   54.682   4.6356   55.938   2.4238   73.482   3.1543   74.666   1.6231 -1.184097 3.547362 
1 1 1  -26   21   13 o   42.429   1.6786   17.690   0.9781   21.651   2.3900   14.945   1.6558   46.321   2.5799   38.538   2.1483 7.783039 3.357210 
1 1 1  -26   21   14 o   84.495   1.4831   71.770   1.7700   74.511   3.6803   69.231   3.4099   86.037   2.1388   82.953   2.0553 3.084084 2.966253 
1 1 1  -26   21   15 o   51.425   1.4189   26.650   1.0248   25.958   2.1780   27.264   1.9354   50.772   2.1449   52.078   1.8581 -1.306355 2.837847 
1 1 1  -26   21   16 o   22.525   2.5683   5.1498   0.8100   5.6463   1.8063   4.7462   1.4684   23.472   3.8479   21.577   3.4027 1.894888 5.136588 
1 1 1  -26   21   17 o   28.490   2.3533   8.1656   0.8601   13.707   2.1012   4.3254   1.4561   36.746   2.8592   20.235   3.7386 16.51082 4.706603 
1 1 1  -26   21   18 o   11.912   3.0914   0.9867   0.6931   2.2364   1.6681   0.0983   1.1858   14.821   4.8691   9.0038   3.8105 5.816999 6.182884 
1 1 1  -26   21   19 o   17.435   3.4486   3.2943   0.9416   1.5790   2.3194   4.4667   1.5852   14.427   5.6042   20.442   4.0204 -6.015278 6.897131 
1 1 1  -26   21   20 o   17.160   3.3510   3.1119   0.9612   0.7158   2.2088   4.9582   1.7019   12.815   5.2984   21.505   4.1040 -8.690226 6.701907 
1 1 1  -26   21   21 o   52.787   1.7398   28.187   1.2748   29.688   2.9123   27.018   2.2671   53.940   2.6995   51.633   2.1954 2.307678 3.479559 
1 1 1  -26   21   22 o   40.200   1.8397   16.543   1.0380   17.606   1.9907   15.385   2.1688   41.615   2.3917   38.786   2.7959 2.829342 3.679343 
1 1 1  -26   21   23 o   37.550   2.1214   15.179   1.0156   11.618   2.4730   17.661   1.7234   33.359   3.7066   41.741   2.0644 -8.381821 4.242711 
1 1 1  -26   21   24 o   18.114   3.1061   3.5774   0.8792   5.6187   1.7326   1.4746   1.7848   23.146   3.7427   13.081   4.9581 10.06527 6.212194 
1 1 1  -26   21   25 o   30.376   2.5288   10.064   0.9519   8.2268   2.4791   11.210   1.5452   27.620   4.4878   33.132   2.3319 -5.511929 5.057518 
1 1 1  -26   21   26 o   25.101   2.9467   6.9330   1.0009   7.9872   1.9323   5.7999   2.0767   27.537   3.5085   22.665   4.7353 4.872278 5.893391 
1 1 1  -26   21   27 o   58.471   1.8943   34.882   1.5372   40.059   3.5850   30.996   2.6911   62.057   2.8885   54.886   2.4515 7.171593 3.788579 
1 1 1  -26   21   28 o   46.869   1.8893   22.878   1.2053   21.759   2.8047   23.722   2.1135   45.599   3.0754   48.139   2.1952 -2.539413 3.778521 
1 1 1  -26   21   29 o   18.929   3.9269   4.2371   1.2088   6.6970   2.5620   2.0398   2.2886   23.492   5.5370   14.366   5.5698 9.125951 7.853734 
1 1 1  -26   21   30 o   44.818   2.1238   21.266   1.3397   22.072   2.5805   20.395   2.7863   45.851   2.8140   43.785   3.1818 2.065456 4.247625 
1 1 1  -26   21   31 o   10.665   3.2905   0.2773   0.8772   0.0154   1.4408   0.6851   2.2426   9.3003   4.0713   12.031   5.1705 -2.730282 6.581014 
1 1 1  -26   21   32 o   33.607   2.9741   12.772   1.4081   11.247   2.6573   14.491   2.9952   31.464   4.2227   35.749   4.1892 -4.284569 5.948130 
1 1 1  -26   21   33 o   13.051   3.6937   1.2080   1.0982  -0.5530   2.0122   3.3239   2.4177   9.9562   4.5386   16.145   5.8288 -6.189226 7.387436 
1 1 1  -26   22    1 o   48.603   1.6580   24.048   1.1197   20.469   2.3470   27.313   2.1412   45.069   2.6038   52.137   2.0534 -7.068050 3.316039 
1 1 1  -26   22    2 o   47.052   1.5926   22.319   1.0511   18.404   2.0367   26.493   2.1719   42.763   2.3814   51.342   2.1152 -8.578182 3.185113 
1 1 1  -26   22    3 o   61.905   1.3797   38.320   1.1966   40.584   2.6419   36.446   2.1873   63.551   2.0786   60.259   1.8149 3.292118 2.759418 
1 1 1  -26   22    4 o   28.603   2.1295   8.4147   0.8391   6.4543   1.7142   10.294   1.6435   25.241   3.3956   31.965   2.5708 -6.724306 4.259019 
1 1 1  -26   22    5 o   15.495   3.7671   1.6383   1.1079   3.3515   1.5974  -2.2395   3.6157   17.763   4.4915   13.228   6.0489 4.534251 7.534122 
1 1 1  -26   22    6 o   36.382   2.2281   11.825   0.8479   17.341   3.3638   9.9656   1.1336   41.254   4.0770   31.510   1.7987 9.743473 4.456178 
1 1 1  -26   22    7 o   56.133   1.9704   27.720   1.0847   41.208   4.6664   23.636   1.4131   63.707   3.6624   48.558   1.4551 15.14884 3.940835 
1 1 1  -26   22    8 o   16.830   3.4284   2.7813   0.7897  -0.0215   3.3300   3.6526   1.0353   14.629   6.2943   19.031   2.7199 -4.402642 6.856836 
1 1 1  -26   22    9 f   13.695   3.5747   1.2132   0.7700   3.2809   2.6020   0.3441   1.0936   18.154   6.0813   9.2360   3.7593 8.918396 7.149418 
1 1 1  -26   22   10 o   64.660   2.1010   43.547   1.4704   39.140   4.8323   45.475   2.1135   61.987   3.8978   67.333   1.5695 -5.346462 4.201916 
1 1 1  -26   22   11 f   54.168   1.7539   28.489   1.1332   32.966   3.5482   26.388   1.6650   57.055   3.1094   51.281   1.6234 5.773884 3.507704 
1 1 1  -26   22   12 o   57.339   2.1400   31.153   1.3443   38.922   4.8169   28.146   1.8647   61.740   3.9010   52.939   1.7612 8.801155 4.280095 
1 1 1  -26   22   13 o   40.094   1.6686   15.969   0.9271   18.315   2.1750   14.226   1.6159   42.596   2.5530   37.592   2.1492 5.003372 3.337222 
1 1 1  -26   22   14 o   11.832   3.3209   0.8385   0.7862   0.9062   2.0275   0.7956   1.2841   12.868   5.1657   10.795   4.1748 2.072700 6.641794 
1 1 1  -26   22   15 f   34.997   2.1365   12.886   0.9666   10.445   2.3593   14.580   1.6374   31.957   3.6914   38.036   2.1524 -6.079773 4.273068 
1 1 1  -26   22   16 o   35.607   1.6995   12.697   0.8488   14.801   1.8831   10.970   1.5452   38.259   2.4610   32.955   2.3444 5.304436 3.398954 
1 1 1  -26   22   17 o   46.713   1.5597   21.479   1.0062   27.322   2.4177   17.314   1.7234   51.993   2.3250   41.433   2.0797 10.56054 3.119422 
1 1 1  -26   22   18 o   6.6236   2.2451  -1.6301   0.5985  -1.8155   1.2718  -1.4653   1.1305   6.7348   3.2374   6.5124   3.1115 0.2223797 4.490235 
1 1 1  -26   22   19 o   56.069   1.6159   31.596   1.2426   33.491   2.9491   30.216   2.1473   57.420   2.5680   54.718   1.9622 2.702423 3.231843 
1 1 1  -26   22   20 o   62.247   1.6707   39.739   1.4195   36.535   3.2471   42.228   2.5221   59.846   2.7129   64.648   1.9507 -4.801846 3.341376 
1 1 1  -26   22   21 o   12.819   3.3532   1.4463   0.8063   1.3609   1.6312   1.5299   1.5944   12.670   4.7560   12.968   4.7283 -0.2978439 6.706435 
1 1 1  -26   22   22 o   32.674   2.3228   11.337   1.0230   8.8320   2.2395   13.443   1.8831   29.059   3.8534   36.289   2.5947 -7.230143 4.645520 
1 1 1  -26   22   23 o   34.745   2.1935   12.464   1.0750   12.432   2.2395   12.494   2.0675   34.656   3.2310   34.834   2.9676 -0.1781235 4.387019 
1 1 1  -26   22   24 o   12.188   3.2242   1.2019   0.7666   1.7449   1.2872   0.4024   1.8954   12.951   4.2772   11.426   4.8256 1.524628 6.448323 
1 1 1  -26   22   25 o   21.427   3.4924   5.1759   1.0312   6.2054   2.2886   4.3315   1.8770   23.332   5.0474   19.522   4.8281 3.809662 6.984712 
1 1 1  -26   22   26 o   7.6723   2.4165  -0.9943   0.6047  -2.8508   1.4193   0.3840   1.0537   6.3658   3.1352   8.9789   3.6782 -2.613069 4.833097 
1 1 1  -26   22   27 o   34.323   2.5927   12.472   1.2469   13.332   2.7525   11.760   2.2794   35.264   3.9028   33.383   3.4140 1.880527 5.185304 
1 1 1  -26   22   28 o   10.409   3.2122  -0.4825   0.9005   1.4408   2.1289  -1.8924   1.5606   13.255   5.3049   7.5635   3.6237 5.691888 6.424397 
1 1 1  -26   22   29 o   40.476   2.4828   17.824   1.3868   14.656   2.8969   20.733   2.6604   36.600   3.9575   44.351   2.9992 -7.750183 4.965557 
1 1 1  -26   22   30 o   10.143   3.2148  -1.0775   1.0145  -3.0935   1.9231   1.1735   2.1473   7.6814   3.7559   12.605   5.2186 -4.923494 6.429637 
1 1 1  -26   22   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   22   32 o   31.507   3.4480   11.936   1.4476   8.4081   2.8017   15.707   2.9952   25.683   5.6091   37.332   4.0116 -11.64849 6.896043 
1 1 1  -26   22   33 o   7.9501   3.8903   0.0000   0.0000  ?   ?   -3.1549   2.0736  ?   ?    7.9501   3.8903      ?      ? 
1 1 1  -26   23    1 o   70.790   1.3623   50.060   1.3573   56.752   2.9307   44.286   2.5283   75.170   1.9494   66.410   1.9035 8.760529 2.724597 
1 1 1  -26   23    2 o   26.208   2.5742   7.2425   0.8885   4.8323   1.7572   9.7075   1.7971   21.407   4.2554   31.008   2.8978 -9.601208 5.148361 
1 1 1  -26   23    3 f   63.951   1.3325   41.042   1.2035   41.755   2.4945   40.378   2.3255   64.480   1.9343   63.422   1.8334 1.057800 2.665088 
1 1 1  -26   23    4 o   76.929   1.4285   59.409   1.5505   60.663   3.2471   58.264   2.9676   77.692   2.0897   76.165   1.9481 1.527031 2.856931 
1 1 1  -26   23    5 o   53.994   2.0825   25.385   1.0711   38.590   4.7923   21.584   1.3793   61.588   3.8907   46.400   1.4864 15.18807 4.164903 
1 1 1  -26   23    6 o   13.533   3.4986   1.2421   0.7352  -1.1244   3.3731   1.9016   0.9400   13.622   6.0746   13.443   3.4727 0.1786346 6.997129 
1 1 1  -26   23    7 o   36.696   2.9638   14.598   0.9857   12.116   3.8830   15.443   1.3210   34.160   5.6835   39.232   1.6835 -5.071373 5.927608 
1 1 1  -26   23    8 o   44.793   1.9544   19.915   1.0094   21.203   3.2287   19.329   1.4684   45.697   3.5327   43.889   1.6729 1.808002 3.908736 
1 1 1  -26   23    9 f   57.311   2.2104   32.354   1.1863   35.104   4.9152   31.479   1.5636   58.586   4.1949   56.035   1.3952 2.550282 4.420817 
1 1 1  -26   23   10 o   27.487   3.7745   8.5545   0.8984   6.8168   3.8646   9.0808   1.1704   24.917   7.2936   30.057   1.9470 -5.140198 7.549050 
1 1 1  -26   23   11 o   51.587   2.4330   26.992   1.2516   27.190   4.7063   26.920   1.7050   51.389   4.5791   51.785   1.6462 -0.3964767 4.866010 
1 1 1  -26   23   12 o   37.177   1.7241   13.735   0.8489   14.951   2.1995   12.970   1.3824   38.437   2.8612   35.916   1.9245 2.520557 3.448227 
1 1 1  -26   23   13 o   78.085   1.4950   61.476   1.5902   60.859   3.7601   61.928   2.7556   77.662   2.4208   78.508   1.7550 -0.8464127 2.990045 
1 1 1  -26   23   14 o   10.496   2.9428  -0.0971   0.7718  -2.3224   1.8155   1.5483   1.3425   8.2580   3.9449   12.734   4.3677 -4.475844 5.885519 
1 1 1  -26   23   15 o   47.097   1.6056   22.327   1.0467   22.936   2.3962   21.854   1.8586   47.615   2.5162   46.578   1.9951 1.036388 3.211169 
1 1 1  -26   23   16 o   54.907   1.6089   29.486   1.1873   36.013   3.0720   25.375   1.9354   59.623   2.5762   50.190   1.9280 9.433006 3.217750 
1 1 1  -26   23   17 o   42.337   1.6968   18.033   1.0022   19.400   2.2610   16.945   1.8002   43.726   2.5854   40.948   2.1981 2.777657 3.393550 
1 1 1  -26   23   18 o   31.792   1.9323   10.097   0.8544   12.770   1.9814   8.0701   1.5022   35.411   2.7978   28.173   2.6660 7.237473 3.864632 
1 1 1  -26   23   19 f   26.517   2.7551   7.4696   0.9092   7.1363   2.3716   7.6769   1.4746   25.588   4.8110   27.446   2.6863 -1.857975 5.510197 
1 1 1  -26   23   20 o   12.170   3.2459   1.0428   0.8083  -0.0184   1.8217   1.8893   1.4531   10.726   4.6358   13.614   4.5445 -2.887607 6.491735 
1 1 1  -26   23   21 o   31.976   2.1904   10.480   0.9756   10.918   2.1934   10.128   1.7572   32.492   3.3753   31.460   2.7928 1.032698 4.380851 
1 1 1  -26   23   22 o   23.133   2.7235   5.7083   0.8584   7.1700   1.7971   4.3715   1.6435   26.279   3.4194   19.987   4.2400 6.291166 5.447014 
1 1 1  -26   23   23 o   27.770   2.8075   8.3902   1.0247   7.0533   2.2886   9.4740   1.8555   25.260   4.7055   30.280   3.0638 -5.020147 5.615074 
1 1 1  -26   23   24 o   10.986   3.0849   0.7833   0.7232   0.3963   1.5514   1.1213   1.3548   10.504   4.3975   11.467   4.3275 -0.9628096 6.169720 
1 1 1  -26   23   25 o   26.147   3.0549   7.3580   1.0845   9.8488   2.4822   5.4251   1.9261   30.294   4.0968   22.000   4.5327 8.294821 6.109727 
1 1 1  -26   23   26 o   25.163   3.1775   7.0107   1.0719   7.2223   2.4883   6.8506   1.8831   24.983   5.1559   25.344   3.7152 -0.3603592 6.355012 
1 1 1  -26   23   27 o   23.285   3.4140   5.9502   1.0509   8.4388   2.6634   4.3284   1.7357   27.064   5.1073   19.506   4.5317 7.558098 6.827927 
1 1 1  -26   23   28 o   33.143   2.1930   11.591   1.0201   11.683   2.1965   11.511   1.9046   33.142   3.3138   33.144   2.8733 -0.2071381E-02 4.385970 
1 1 1  -26   23   29 o   41.632   2.1408   18.336   1.2370   13.591   2.3286   23.713   2.6388   35.698   3.2615   47.566   2.7739 -11.86768 4.281579 
1 1 1  -26   23   30 o   38.275   2.3415   16.332   1.1698   12.736   2.7156   19.053   2.0552   33.779   4.0197   42.770   2.4026 -8.991093 4.682974 
1 1 1  -26   23   31 o   24.326   3.2868   6.9721   1.0980   6.3990   2.3071   7.4926   2.0951   22.808   5.1751   25.843   4.0536 -3.034315 6.573664 
1 1 1  -26   23   32 o   23.452   3.7433   6.9351   1.2267   7.7506   2.2211   5.9290   2.7402   26.010   4.2696   20.894   6.1498 5.115736 7.486644 
1 1 1  -26   23   33 o   16.742   5.9493   0.0000   0.0000  ?   ?    3.8308   2.5098  ?   ?    16.742   5.9493      ?      ? 
1 1 1  -26   24    1 o   49.856   1.4726   25.128   1.0296   22.564   2.1258   27.537   1.9968   47.354   2.2446   52.358   1.9069 -5.004459 2.945240 
1 1 1  -26   24    2 o   66.848   1.3883   44.930   1.2916   44.590   2.8723   45.208   2.3470   66.586   2.1568   67.111   1.7486 -0.5247269 2.776617 
1 1 1  -26   24    3 o   20.416   2.9461   4.2871   0.7961   4.6326   1.9968   4.0581   1.3240   20.821   4.8759   20.011   3.3082 0.8096752 5.892278 
1 1 1  -26   24    4 o   84.071   1.5220   71.057   1.8087   67.833   3.5482   74.410   3.6895   82.125   2.1602   86.018   2.1446 -3.892914 3.043985 
1 1 1  -26   24    5 f   91.418   1.9560   80.828   1.8736   92.805   6.9274   76.388   2.5682   95.553   3.6249   87.282   1.4712 8.270798 3.912048 
1 1 1  -26   24    6 o   82.013   1.9188   66.491   1.7366   71.504   5.9013   64.401   2.4607   83.897   3.5170   80.129   1.5354 3.767975 3.837536 
1 1 1  -26   24    7 o   34.836   2.2127   9.9936   0.8429   19.314   3.3669   6.8813   1.1244   43.519   3.8683   26.152   2.1496 17.36669 4.425451 
1 1 1  -26   24    8 o   90.919   2.2322   82.783   2.1368   86.142   7.6124   81.472   2.9706   91.742   4.1488   90.095   1.6486 1.647087 4.464346 
1 1 1  -26   24    9 o   13.642   3.2842   1.2865   0.7534  -2.3839   3.2594   2.3900   0.9800   12.233   5.6538   15.051   3.3433 -2.818275 6.568395 
1 1 1  -26   24   10 o   66.464   2.3060   40.280   1.3581   54.156   6.3652   36.517   1.7265   72.589   4.3844   60.340   1.4306 12.24894 4.611904 
1 1 1  -26   24   11 o   36.678   2.4236   12.453   0.8655   16.469   3.6280   11.194   1.1366   39.970   4.5385   33.386   1.7023 6.584213 4.847214 
1 1 1  -26   24   12 o   41.137   1.6088   17.383   0.9034   14.675   1.9968   19.621   1.6497   38.101   2.6204   44.174   1.8672 -6.072407 3.217618 
1 1 1  -26   24   13 o   14.104   2.9703   1.8629   0.6728   3.5113   1.5882   0.6513   1.1674   18.085   4.4219   10.123   3.9669 7.961853 5.940505 
1 1 1  -26   24   14 f   29.927   1.9226   8.9719   0.7564   9.5785   1.9753   8.5954   1.2257   30.656   3.2217   29.199   2.0989 1.456656 3.845135 
1 1 1  -26   24   15 o   75.996   1.5987   57.170   1.6616   66.441   4.0704   50.774   2.8078   81.009   2.5123   70.983   1.9778 10.02624 3.197418 
1 1 1  -26   24   16 o   87.313   1.5913   76.765   1.9217   79.688   4.4237   74.521   3.3976   88.667   2.4945   85.959   1.9763 2.707932 3.182529 
1 1 1  -26   24   17 o   19.513   3.0073   4.1114   0.7755   3.6342   1.9722   4.4206   1.2780   18.229   5.1706   20.797   3.0725 -2.568136 6.014576 
1 1 1  -26   24   18 o   36.521   1.7416   13.379   0.8884   15.667   2.0214   11.585   1.5852   39.245   2.5753   33.796   2.3452 5.449821 3.483115 
1 1 1  -26   24   19 o   43.973   1.5860   19.356   0.9631   21.679   2.2733   17.649   1.6712   46.170   2.4619   41.776   2.0001 4.393337 3.171967 
1 1 1  -26   24   20 f   30.870   2.2756   9.6664   0.9537   10.783   2.3531   8.9057   1.6036   32.215   3.6523   29.526   2.7156 2.688848 4.551229 
1 1 1  -26   24   21 o   19.539   3.0508   4.1012   0.8070   5.1425   1.8924   3.3270   1.4070   21.627   4.5216   17.450   4.0970 4.176466 6.101664 
1 1 1  -26   24   22 o   21.876   2.8305   5.1514   0.8481   4.7923   1.8002   5.4712   1.6036   20.840   4.4498   22.912   3.4994 -2.072187 5.661013 
1 1 1  -26   24   23 f   22.649   3.4474   5.6917   1.0404   6.2515   2.5129   5.2961   1.7756   23.308   5.4773   21.991   4.1879 1.317284 6.894879 
1 1 1  -26   24   24 o   26.290   2.5074   7.3059   0.9263   6.7031   1.9046   7.8766   1.8033   25.136   3.7887   27.444   3.2854 -2.307739 5.014783 
1 1 1  -26   24   25 o   34.479   2.3811   12.104   1.1236   17.357   2.7464   8.4664   1.9016   40.594   3.3827   28.365   3.3520 12.22952 4.762203 
1 1 1  -26   24   26 f   14.818   3.5984   2.2846   0.9582   3.1949   1.7725   1.2134   2.0859   16.704   4.9546   12.933   5.2197 3.771647 7.196717 
1 1 1  -26   24   27 o   36.193   2.5079   13.968   1.2683   14.331   2.7986   13.667   2.3194   36.421   3.8420   35.965   3.2244 0.4553986 5.015810 
1 1 1  -26   24   28 o   13.966   3.4593   1.6514   0.9662   3.9107   2.0306  -0.3994   1.8432   18.006   5.2921   9.9254   4.4565 8.081035 6.918593 
1 1 1  -26   24   29 o   32.207   2.4980   11.315   1.1251   9.5723   2.2579   13.047   2.2426   29.501   3.8269   34.913   3.2117 -5.412256 4.995988 
1 1 1  -26   24   30 o   45.019   2.3421   21.796   1.4883   21.264   3.0505   22.303   2.9061   44.361   3.4383   45.677   3.1811 -1.315937 4.684149 
1 1 1  -26   24   31 o   14.713   3.7406   2.3079   1.0269   0.7496   1.8094   4.3530   2.3747   11.221   4.7259   18.205   5.7994 -6.983909 7.481106 
1 1 1  -26   24   32 o   27.502   5.0414   0.0000   0.0000  ?   ?    9.2897   2.6696  ?   ?    27.502   5.0414      ?      ? 
1 1 1  -26   25    1 o   38.791   1.7133   14.630   0.9047   18.997   2.2886   11.775   1.4961   43.379   2.6380   34.202   2.1871 9.176403 3.426686 
1 1 1  -26   25    2 o   60.760   1.4773   37.191   1.2664   34.127   2.5252   40.274   2.5405   58.232   2.1682   63.288   2.0071 -5.056320 2.954619 
1 1 1  -26   25    3 o   57.301   1.5115   33.249   1.2138   28.957   2.4730   37.386   2.3839   53.617   2.3061   60.986   1.9545 -7.368320 3.022924 
1 1 1  -26   25    4 o   58.129   2.1645   35.477   1.2012   31.688   4.5803   36.824   1.6282   55.650   4.1153   60.608   1.3432 -4.957909 4.328967 
1 1 1  -26   25    5 o   37.609   2.2273   14.254   0.8260   14.515   3.1611   14.162   1.1182   37.643   4.1988   37.575   1.4880 0.6790924E-01 4.454657 
1 1 1  -26   25    6 o   56.584   1.8897   33.686   1.1484   29.129   3.7632   35.687   1.6527   53.509   3.5164   59.659   1.3852 -6.149460 3.779378 
1 1 1  -26   25    7 o   60.855   2.3084   38.055   1.3395   36.643   5.2347   38.541   1.8002   59.721   4.3826   61.989   1.4520 -2.267170 4.616869 
1 1 1  -26   25    8 o   30.240   3.5643   10.867   0.9022   7.4434   3.6526   11.990   1.1981   25.928   6.9146   34.551   1.7338 -8.622908 7.128669 
1 1 1  -26   25    9 o   41.001   2.3998   14.613   1.0027   23.369   4.1933   11.861   1.3179   47.657   4.3994   34.346   1.9186 13.31175 4.799557 
1 1 1  -26   25   10 o   15.246   3.8818   1.8517   0.7422   2.3562   3.5267   1.7172   0.9400   17.705   6.9037   12.786   3.5514 4.918455 7.763620 
1 1 1  -26   25   11 o   83.711   1.9110   69.466   1.8656   75.153   5.9013   66.837   2.7279   85.857   3.4367   81.566   1.6722 4.290848 3.821963 
1 1 1  -26   25   12 o   22.009   2.8046   4.9117   0.7749   5.7416   2.1443   4.4421   1.2134   23.097   4.8014   20.920   2.9002 2.176704 5.609284 
1 1 1  -26   25   13 o   47.382   1.4935   22.712   0.9616   22.180   2.2764   23.101   1.6650   46.836   2.4301   47.928   1.7370 -1.092094 2.987087 
1 1 1  -26   25   14 o   33.915   1.6788   11.489   0.7889   12.893   1.8432   10.439   1.3793   35.669   2.5837   32.161   2.1444 3.508289 3.357687 
1 1 1  -26   25   15 o   18.777   2.7695   3.7263   0.6983   3.6188   1.6742   3.8031   1.1981   18.255   4.5874   19.298   3.1042 -1.042431 5.538987 
1 1 1  -26   25   16 o   64.592   1.5657   41.959   1.3735   43.693   3.3239   40.738   2.3409   65.610   2.5331   63.574   1.8410 2.035316 3.131448 
1 1 1  -26   25   17 o   32.943   2.1867   11.368   0.8681   10.313   2.4668   11.941   1.3394   31.498   3.9159   34.388   1.9475 -2.890356 4.373396 
1 1 1  -26   25   18 o   22.522   2.4600   5.1753   0.7515   6.8475   1.7879   3.9629   1.2964   25.736   3.4735   19.308   3.4845 6.427923 4.920046 
1 1 1  -26   25   19 o   25.097   2.2360   6.4394   0.7839   6.9489   1.7603   6.0303   1.4131   25.933   3.3938   24.262   2.9122 1.671608 4.472042 
1 1 1  -26   25   20 o   39.468   1.7974   14.967   0.9429   21.326   2.5682   11.277   1.4899   45.615   2.8151   33.321   2.2357 12.29410 3.594872 
1 1 1  -26   25   21 o   20.625   3.2103   4.6857   0.8944   4.7800   2.0736   4.6141   1.5729   20.604   5.0617   20.645   3.9502 -0.4120064E-01 6.420671 
1 1 1  -26   25   22 o   24.144   2.6248   6.1910   0.8600   7.9995   1.8463   4.6141   1.6097   27.725   3.3297   20.564   4.0585 7.161015 5.249577 
1 1 1  -26   25   23 o   16.092   3.7595   2.8451   1.0036   2.3869   2.2118   3.2256   1.8371   15.295   5.5699   16.888   5.0510 -1.593572 7.519084 
1 1 1  -26   25   24 o   26.754   2.5057   7.5650   0.9452   8.3405   1.9169   6.8106   1.8647   28.163   3.4033   25.345   3.6786 2.818043 5.011456 
1 1 1  -26   25   25 o   39.978   2.0312   16.555   1.1232   17.139   2.5774   16.103   1.9907   40.424   3.1880   39.532   2.5178 0.8922005 4.062329 
1 1 1  -26   25   26 o   14.180   3.6611   2.0406   0.9539   2.5897   2.0736   1.5729   1.7664   15.357   5.4126   13.002   4.9312 2.355381 7.322101 
1 1 1  -26   25   27 o   38.186   2.4449   15.461   1.3044   17.317   2.9460   13.987   2.3409   40.060   3.6770   36.312   3.2232 3.747978 4.889729 
1 1 1  -26   25   28 o   46.830   2.1267   23.182   1.3970   23.108   3.0044   23.246   2.6112   46.571   3.2257   47.089   2.7726 -0.5183029 4.253498 
1 1 1  -26   25   29 o   35.209   2.3141   13.188   1.1373   10.414   2.0490   16.647   2.5559   31.081   3.2963   39.337   3.2487 -8.256298 4.628164 
1 1 1  -26   25   30 o   16.275   4.0928   3.2231   1.2354   2.1043   2.7464   4.1380   2.2456   14.551   5.9458   17.998   5.6261 -3.446696 8.185646 
1 1 1  -26   25   31 o   21.903   3.7286   6.0582   1.1429   5.5142   2.4084   6.5495   2.1750   20.566   5.6741   23.241   4.8388 -2.675865 7.457158 
1 1 1  -26   25   32 o   13.243   5.5408   0.0000   0.0000  ?   ?    1.6220   2.4607  ?   ?    13.243   5.5408      ?      ? 
1 1 1  -26   26    1 o   42.746   1.5879   18.151   0.9452   21.157   2.1811   15.852   1.6681   45.806   2.3808   39.686   2.1016 6.120903 3.175704 
1 1 1  -26   26    2 o   71.037   1.3347   50.649   1.3236   51.533   2.9338   49.923   2.4115   71.567   2.0497   70.506   1.7102 1.061325 2.669400 
1 1 1  -26   26    3 o   46.764   1.6584   21.847   1.0741   23.731   2.4945   20.423   1.8862   48.481   2.5726   45.048   2.0936 3.433594 3.316822 
1 1 1  -26   26    4 o   41.362   1.9747   17.997   0.8653   15.686   2.8907   18.985   1.2349   39.217   3.6856   43.508   1.4192 -4.290359 3.949369 
1 1 1  -26   26    5 o   66.404   1.9747   42.840   1.3634   48.750   5.0719   40.667   1.8647   69.138   3.6679   63.670   1.4643 5.468174 3.949417 
1 1 1  -26   26    6 o   40.111   2.5489   15.675   0.9397   17.879   4.0274   15.004   1.2257   41.561   4.8452   38.662   1.5852 2.898788 5.097898 
1 1 1  -26   26    7 o   45.039   2.3608   18.538   0.9553   24.951   4.4083   16.764   1.2196   49.203   4.4797   40.874   1.4919 8.328842 4.721588 
1 1 1  -26   26    8 o   20.058   3.6969   4.3053   0.7169   2.9061   3.6710   4.6449   0.8909   18.637   7.0971   21.479   2.0738 -2.842255 7.393857 
1 1 1  -26   26    9 o   11.207   3.5402   0.0950   0.7000  -1.0783   3.5420   0.3840   0.8724   13.896   6.2101   8.5184   3.4011 5.378026 7.080461 
1 1 1  -26   26   10 o   30.264   2.3645   9.1507   0.7426   9.7751   2.7095   8.9149   1.0230   30.747   4.4062   29.781   1.7175 0.9656944 4.729061 
1 1 1  -26   26   11 o   34.812   2.9904   11.671   0.9582   14.297   4.1687   10.887   1.2442   36.737   5.6737   32.887   1.8915 3.849655 5.980701 
1 1 1  -26   26   12 o   54.614   1.6338   29.347   1.1699   33.758   3.1396   26.726   1.8647   57.692   2.7210   51.535   1.8091 6.156681 3.267526 
1 1 1  -26   26   13 o   31.006   1.8045   9.2769   0.7392   12.134   2.0152   7.6216   1.1674   34.533   2.9179   27.480   2.1240 7.052832 3.609084 
1 1 1  -26   26   14 o   38.874   1.7475   14.867   0.8869   17.363   2.4084   13.412   1.4039   41.277   2.9174   36.472   1.9246 4.805298 3.495072 
1 1 1  -26   26   15 o   42.337   1.6491   18.600   0.9372   15.486   2.1443   21.019   1.6650   39.006   2.7486   45.667   1.8230 -6.661213 3.298197 
1 1 1  -26   26   16 o   46.248   1.4982   21.460   0.9380   22.693   2.2979   20.610   1.5852   47.277   2.4302   45.219   1.7528 2.058094 2.996346 
1 1 1  -26   26   17 o   13.912   3.4766   1.8134   0.7952   1.6865   2.3071   1.8801   1.2134   14.466   5.5955   13.358   4.1277 1.108039 6.953220 
1 1 1  -26   26   18 o   37.770   2.0368   14.324   1.0133   15.953   2.6665   13.326   1.6343   39.297   3.3927   36.242   2.2547 3.055485 4.073607 
1 1 1  -26   26   19 o   19.498   3.0017   4.0128   0.7927   5.8829   1.9169   2.6941   1.3517   23.287   4.2756   15.708   4.2142 7.579497 6.003333 
1 1 1  -26   26   20 o   23.581   3.0134   5.6506   0.9431   8.8689   2.4668   3.6587   1.5268   28.915   4.2656   18.247   4.2574 10.66795 6.026726 
1 1 1  -26   26   21 o   30.564   2.0862   9.3875   0.8742   11.538   2.1473   7.9104   1.4746   33.353   3.2191   27.776   2.6544 5.576920 4.172330 
1 1 1  -26   26   22 f   24.449   2.6782   6.3035   0.9160   6.5249   2.0183   6.1194   1.6773   24.735   4.0798   24.163   3.4708 0.5719929 5.356456 
1 1 1  -26   26   23 o   19.403   3.4775   4.0139   0.9524   7.0195   2.4515   2.1043   1.5575   24.771   5.1222   14.035   4.7050 10.73610 6.955076 
1 1 1  -26   26   24 o   25.900   2.8616   7.6622   0.9516   4.5896   1.9569   10.571   1.8524   19.927   4.9306   31.873   2.9059 -11.94627 5.723222 
1 1 1  -26   26   25 f   11.549   3.4769   0.3963   0.9302   1.3947   2.4269  -0.2243   1.5084   13.766   5.6011   9.3315   4.1211 4.434232 6.953841 
1 1 1  -26   26   26 o   12.605   3.5118   1.2005   0.9512   2.1627   1.9384   0.2734   1.8678   14.290   5.2133   10.921   4.7067 3.368756 7.023582 
1 1 1  -26   26   27 o   14.942   4.0147   2.3690   1.1702   2.7034   2.4545   2.0644   2.2364   15.587   5.8373   14.297   5.5135 1.290357 8.029494 
1 1 1  -26   26   28 o   15.723   4.0347   2.9310   1.1686   2.5160   2.4852   3.2993   2.2057   15.055   5.8109   16.391   5.5991 -1.335402 8.069412 
1 1 1  -26   26   29 o   13.771   3.4495   1.8426   0.8165   0.6758   1.3117   3.7663   2.1627   10.138   4.1202   17.405   5.5335 -7.267626 6.898989 
1 1 1  -26   26   30 o   28.738   3.4046   9.8403   1.3427   11.293   2.7402   8.4449   2.6327   31.327   4.3735   26.149   5.2189 5.178705 6.809139 
1 1 1  -26   26   31 o   12.659   5.4075   0.0000   0.0000  ?   ?    1.1090   2.4269  ?   ?    12.659   5.4075      ?      ? 
1 1 1  -26   27    1 o   15.948   3.1720   2.7019   0.7567   1.8924   1.8555   3.2594   1.2780   14.366   5.1143   17.530   3.7538 -3.163898 6.344008 
1 1 1  -26   27    2 o   36.264   1.8161   12.822   0.8987   16.813   2.2579   10.184   1.4930   40.755   2.7701   31.773   2.3495 8.982952 3.632283 
1 1 1  -26   27    3 o   15.506   3.3760   2.2582   0.6629   3.0812   2.4023   1.9446   0.9155   17.455   5.8433   13.557   3.3833 3.897069 6.752081 
1 1 1  -26   27    4 o   80.451   2.1985   64.909   1.7745   67.507   6.6939   63.971   2.4146   81.065   4.1287   79.836   1.5122 1.229088 4.396925 
1 1 1  -26   27    5 o   16.664   3.3080   2.8676   0.6559  -0.8202   3.5451   3.7048   0.8049   14.149   6.2744   19.180   2.0982 -5.030666 6.615919 
1 1 1  -26   27    6 o   11.833   2.9052   0.9385   0.6542  -1.2442   2.1043   1.9231   0.9492   10.186   4.6430   13.480   3.4933 -3.293347 5.810323 
1 1 1  -26   27    7 o   42.412   2.6442   17.512   0.9669   20.165   4.4544   16.776   1.2349   43.946   5.0681   40.879   1.5105 3.067131 5.288363 
1 1 1  -26   27    8 o   33.293   3.1522   11.585   0.8868   11.677   3.8185   11.557   1.1551   32.678   6.0699   33.908   1.7033 -1.230129 6.304333 
1 1 1  -26   27    9 o   37.637   2.1254   13.209   0.8201   17.262   3.2256   11.827   1.0998   40.964   3.9371   34.309   1.6027 6.655106 4.250797 
1 1 1  -26   27   10 o   13.026   3.7279   0.8441   0.7851  -1.3271   3.8984   1.3916   0.9830   14.329   6.4552   11.722   3.7311 2.607197 7.455895 
1 1 1  -26   27   11 o   80.438   2.1696   62.940   1.7523   72.680   6.8106   59.566   2.3593   83.879   4.0598   76.998   1.5320 6.880379 4.339268 
1 1 1  -26   27   12 o   33.837   1.8998   12.227   0.7488   9.9041   2.1504   13.468   1.1489   31.073   3.4603   36.601   1.5695 -5.528740 3.799603 
1 1 1  -26   27   13 o   19.520   2.7123   3.9278   0.6960   4.4913   1.7725   3.5635   1.1459   20.362   4.4741   18.677   3.0675 1.684313 5.424694 
1 1 1  -26   27   14 o   36.213   2.0603   14.129   0.9115   10.823   2.3869   16.171   1.4746   32.374   3.6865   40.051   1.8409 -7.676327 4.120532 
1 1 1  -26   27   15 o   10.630   2.8201   0.1777   0.7054  -2.5498   1.9476   1.7265   1.1059   8.4272   4.0401   12.832   3.9356 -4.404639 5.640131 
1 1 1  -26   27   16 o   31.469   1.7804   10.066   0.7779   10.193   1.7541   9.9656   1.3978   31.587   2.7767   31.351   2.2292 0.2360725 3.560814 
1 1 1  -26   27   17 o   47.592   1.5435   23.317   0.9928   20.748   2.2979   25.270   1.7480   45.132   2.5457   50.051   1.7462 -4.918655 3.087028 
1 1 1  -26   27   18 o   31.065   2.2535   10.511   0.8703   7.8244   2.1842   12.291   1.4469   27.304   3.9998   34.827   2.0773 -7.522980 4.507081 
1 1 1  -26   27   19 o   14.893   3.0669   2.2810   0.7476   3.7970   1.5575   0.8817   1.4377   18.592   4.2752   11.194   4.3983 7.398704 6.133736 
1 1 1  -26   27   20 o   8.7404   2.6936  -0.6588   0.6784  -1.9753   1.3210   0.7311   1.3947   6.7207   3.2468   10.760   4.2989 -4.039436 5.387270 
1 1 1  -26   27   21 o   33.292   2.3826   11.358   1.0620   12.783   2.7064   10.439   1.7480   34.739   3.8954   31.844   2.7446 2.894735 4.765141 
1 1 1  -26   27   22 o   32.307   2.1666   10.812   0.9719   11.287   2.2088   10.439   1.7357   32.809   3.3661   31.806   2.7286 1.002941 4.333117 
1 1 1  -26   27   23 o   12.861   3.6866   1.1338   0.9784   1.9630   2.5405   0.6144   1.5913   14.810   5.8380   10.912   4.5035 3.898141 7.373190 
1 1 1  -26   27   24 o   19.854   3.3933   4.5797   0.9486   3.6864   2.0828   5.3268   1.7418   17.777   5.3908   21.930   4.1229 -4.153311 6.786642 
1 1 1  -26   27   25 o   38.800   2.3806   16.248   1.2237   14.309   2.9184   17.649   2.1074   36.300   4.0199   41.301   2.5512 -5.001678 4.761113 
1 1 1  -26   27   26 o   10.062   3.0292  -0.4020   0.7906  -1.9292   1.3578   1.7265   1.8924   6.8022   3.2872   13.322   5.0890 -6.520134 6.058342 
1 1 1  -26   27   27 o   18.414   3.9196   4.2029   1.1503   2.9860   2.4453   5.2838   2.1719   15.972   5.8526   20.856   5.2153 -4.883445 7.839154 
1 1 1  -26   27   28 o   14.522   3.9746   2.1744   1.1707   3.2870   2.5436   1.2257   2.1688   16.363   5.9717   12.680   5.2469 3.682979 7.949258 
1 1 1  -26   27   29 o   7.8184   2.6356  -1.7639   0.7898  -2.6051   1.4408  -0.7434   1.7480   6.5038   3.2002   9.1331   4.1886 -2.629312 5.271214 
1 1 1  -26   27   30 o   13.488   3.7519   1.1185   1.1388   4.2148   2.6450  -1.2227   1.9999   17.720   6.1257   9.2570   4.3338 8.462681 7.503711 
1 1 1  -26   27   31 o   13.787   5.7304   0.0000   0.0000  ?   ?    1.9261   2.6051  ?   ?    13.787   5.7304      ?      ? 
1 1 1  -26   28    1 o   30.182   1.7826   9.2709   0.7396   8.7859   1.6804   9.6522   1.3210   29.423   2.8555   30.940   2.1347 -1.516571 3.565267 
1 1 1  -26   28    2 o   66.601   1.4706   44.464   1.3656   47.180   3.0781   42.298   2.4545   68.375   2.2509   64.827   1.8931 3.547531 2.941190 
1 1 1  -26   28    3 o   32.234   3.1742   9.7817   0.7459   12.964   4.0888   9.0716   0.9124   34.411   6.1642   30.057   1.5178 4.354832 6.348312 
1 1 1  -26   28    4 o   21.654   3.6333   5.3428   0.7146   3.5758   3.5144   5.7938   0.8970   19.314   7.0221   23.994   1.8692 -4.680550 7.266667 
1 1 1  -26   28    5 o   27.033   2.9610   7.4746   0.7141   8.0486   2.9706   7.2929   0.9400   27.136   5.6591   26.930   1.7453 0.2059727 5.922074 
1 1 1  -26   28    6 o   21.141   3.4885   3.3786   0.6868   9.1115   3.4560   1.9569   0.8571   28.689   6.1990   13.593   3.2017 15.09607 6.977009 
1 1 1  -26   28    7 o   16.079   3.9706   2.0664   0.7062   3.5359   3.7048   1.7203   0.8724   19.408   7.1907   12.750   3.3699 6.657837 7.941134 
1 1 1  -26   28    8 o   27.055   2.6986   6.3341   0.6533   10.135   3.1642   5.3453   0.8233   31.062   5.0932   23.049   1.7860 8.013746 5.397298 
1 1 1  -26   28    9 o   46.071   2.2185   19.717   0.9131   25.590   4.1933   18.082   1.1674   49.701   4.2185   42.442   1.3753 7.258957 4.437045 
1 1 1  -26   28   10 o   17.606   3.2895   3.2161   0.6744   2.7863   2.6358   3.3638   0.9062   16.991   6.0908   18.221   2.4868 -1.229935 6.578907 
1 1 1  -26   28   11 o   73.973   2.2951   56.257   1.7540   55.428   6.2638   56.580   2.4361   72.949   4.2933   74.997   1.6241 -2.048172 4.590224 
1 1 1  -26   28   12 f   45.574   1.6271   20.819   0.9240   21.765   2.6266   20.306   1.4254   46.218   2.8415   44.930   1.5863 1.288456 3.254245 
1 1 1  -26   28   13 o   36.425   1.6427   13.602   0.7990   12.611   1.9292   14.303   1.3640   35.184   2.7416   37.667   1.8106 -2.482143 3.285490 
1 1 1  -26   28   14 o   61.556   1.5016   38.543   1.2683   36.984   2.9092   39.749   2.2487   60.339   2.4107   62.773   1.7911 -2.433823 3.003251 
1 1 1  -26   28   15 o   24.571   2.5725   5.7675   0.8033   10.337   2.2979   3.3116   1.2349   31.569   3.6394   17.573   3.6368 13.99617 5.145031 
1 1 1  -26   28   16 o   32.231   1.9920   10.039   0.8243   13.170   2.3747   8.3743   1.2626   35.723   3.3237   28.738   2.1967 6.985094 3.983999 
1 1 1  -26   28   17 o   22.421   2.5135   5.5382   0.6943   4.3315   1.7265   6.3498   1.1612   19.852   4.4578   24.990   2.3234 -5.137640 5.026947 
1 1 1  -26   28   18 o   27.527   2.1710   7.7689   0.8379   8.4418   1.8524   7.2131   1.5299   28.561   3.2429   26.494   2.8872 2.067734 4.341919 
1 1 1  -26   28   19 o   21.581   3.1858   4.7557   0.8535   6.9919   2.5098   3.6035   1.2933   24.898   5.2087   18.265   3.6696 6.633028 6.371502 
1 1 1  -26   28   20 o   9.8958   2.9688   0.0659   0.7098   0.9892   1.6865  -0.6052   1.2257   11.906   4.7366   7.8854   3.5806 4.020760 5.937658 
1 1 1  -26   28   21 o   17.591   3.6825   3.3670   0.9061   4.5035   2.5252   2.7310   1.4131   19.534   5.9381   15.648   4.3569 3.885607 7.365062 
1 1 1  -26   28   22 o   21.499   2.9882   5.4323   0.8718   2.7986   1.8893   7.6892   1.6189   15.813   5.1819   27.185   2.9776 -11.37259 5.976490 
1 1 1  -26   28   23 o   38.181   2.2181   15.170   1.1563   15.904   2.7587   14.641   1.9907   38.723   3.5620   37.640   2.6443 1.082809 4.436287 
1 1 1  -26   28   24 o   10.362   3.1286   0.2713   0.8056   0.2826   1.4899   0.2580   1.7541   10.036   4.2605   10.689   4.5826 -0.6520281 6.257186 
1 1 1  -26   28   25 o   8.8801   2.8814  -0.7666   0.8000  -1.1059   1.9108  -0.5222   1.3763   9.3456   4.3230   8.4147   3.8106 0.9309559 5.762742 
1 1 1  -26   28   26 o   24.904   3.0485   6.9711   1.0466   8.0210   2.1995   6.0180   1.9968   26.966   4.0783   22.842   4.5321 4.124710 6.096923 
1 1 1  -26   28   27 o   12.594   3.3498   0.5376   1.0036  -2.3747   1.9784   3.5359   2.0367   8.3105   4.0053   16.878   5.3704 -8.567972 6.699506 
1 1 1  -26   28   28 o   17.279   4.0531   3.5913   1.2511   5.5450   2.5098   1.6497   2.4945   20.801   5.8113   13.757   5.6514 7.044209 8.106146 
1 1 1  -26   28   29 o   9.6803   3.1466  -0.4778   0.8605  -0.8264   1.3332   0.1567   2.4269   7.7633   3.5987   11.597   5.1627 -3.834091 6.293190 
1 1 1  -26   28   30 o   14.568   5.7299   0.0000   0.0000  ?   ?    2.4484   2.4422  ?   ?    14.568   5.7299      ?      ? 
1 1 1  -26   29    1 o   40.896   1.5343   16.861   0.8775   17.120   1.9292   16.644   1.6097   41.152   2.3440   40.639   1.9805 0.5134048 3.068679 
1 1 1  -26   29    2 o   20.711   3.8057   3.7528   0.6571   6.2085   3.7724   3.2348   0.7956   23.523   7.2797   17.899   2.2227 5.624607 7.611481 
1 1 1  -26   29    3 o   22.072   3.6971   4.1923   0.7062   7.5540   3.7048   3.4007   0.8724   25.805   7.0012   18.339   2.3787 7.466068 7.394230 
1 1 1  -26   29    4 o   11.795   3.3530   0.8028   0.5968   1.6251   2.5375   0.5499   0.7803   14.953   5.8508   8.6377   3.2770 6.315432 6.706061 
1 1 1  -26   29    5 o   52.723   2.4613   26.935   0.9823   31.141   5.2132   25.958   1.2104   54.569   4.7767   50.877   1.1895 3.692024 4.922543 
1 1 1  -26   29    6 o   51.366   2.5633   25.667   1.0501   29.676   5.2654   24.668   1.3117   53.155   4.9529   49.578   1.3229 3.576370 5.126551 
1 1 1  -26   29    7 o   18.944   3.2124   3.4527   0.5893   4.4882   2.6388   3.1549   0.7588   20.211   6.0556   17.676   2.1463 2.534986 6.424722 
1 1 1  -26   29    8 o   24.457   3.7740   7.3237   0.7554   4.4329   3.8461   8.0302   0.9400   20.661   7.3624   28.252   1.6637 -7.590536 7.548035 
1 1 1  -26   29    9 o   13.169   3.1692   1.4467   0.5816  -0.2519   2.7986   1.8924   0.7342   12.951   5.6718   13.388   2.8295 -0.4367104 6.338359 
1 1 1  -26   29   10 o   29.770   3.6247   9.3135   0.8378   9.9778   4.0888   9.1423   1.0537   29.411   7.0354   30.129   1.7487 -0.7182236 7.249493 
1 1 1  -26   29   11 o   19.480   4.0648   3.2733   0.7416   6.1471   4.0212   2.6235   0.9093   23.180   7.5600   15.781   2.9896 7.398878 8.129657 
1 1 1  -26   29   12 f   57.192   1.4393   32.685   1.0557   34.594   2.8754   31.577   1.6681   58.353   2.4638   56.031   1.4886 2.322411 2.878549 
1 1 1  -26   29   13 o   11.635   2.7295   1.1409   0.5600  -0.4270   1.7940   1.8524   0.8141   10.095   4.4717   13.175   3.1314 -3.080069 5.459079 
1 1 1  -26   29   14 o   22.028   3.0295   5.6870   0.7445   3.8246   2.2917   6.5833   1.1028   18.565   5.6596   25.490   2.1633 -6.924688 6.058924 
1 1 1  -26   29   15 o   28.922   1.9990   8.8007   0.7095   7.7384   1.9415   9.4126   1.1182   27.315   3.5539   30.530   1.8313 -3.214724 3.998018 
1 1 1  -26   29   16 o   22.814   2.4048   5.1539   0.7410   7.0441   1.9261   3.9721   1.2042   25.985   3.7062   19.642   3.0654 6.343294 4.809690 
1 1 1  -26   29   17 o   15.208   3.5311   2.1055   0.8237   4.3899   2.3808   0.8970   1.2595   19.620   5.7188   10.796   4.1437 8.824196 7.062225 
1 1 1  -26   29   18 o   27.657   2.0671   7.9760   0.7329   7.4742   1.9108   8.2882   1.1889   26.742   3.5726   28.572   2.0805 -1.829195 4.134215 
1 1 1  -26   29   19 o   45.572   1.8023   21.155   1.1015   22.002   2.7371   20.585   1.8432   46.134   2.9665   45.011   2.0475 1.122974 3.604533 
1 1 1  -26   29   20 o   21.891   2.7289   5.3583   0.7767   4.0673   1.7725   6.3652   1.3824   18.954   4.6944   24.827   2.7840 -5.873522 5.457883 
1 1 1  -26   29   21 o   10.908   3.0729   0.7659   0.7235   0.3133   1.5329   1.1704   1.3701   10.261   4.3370   11.554   4.3544 -1.293085 6.145746 
1 1 1  -26   29   22 o   19.748   3.5123   4.3878   0.9013   4.8783   2.5682   4.1226   1.3885   20.094   5.9646   19.403   3.7107 0.6910267 7.024639 
1 1 1  -26   29   23 o   22.339   2.8401   5.3851   0.8707   6.6109   1.9599   4.4052   1.5667   24.782   3.9544   19.895   4.0778 4.886492 5.680296 
1 1 1  -26   29   24 o   13.767   3.4106   1.8248   0.8450   0.6267   1.4838   3.4099   1.9630   10.569   4.3530   16.965   5.2516 -6.395727 6.821119 
1 1 1  -26   29   25 o   33.237   2.7777   12.065   1.2418   12.119   3.0044   12.027   2.1166   32.788   4.5816   33.686   3.1417 -0.8985100 5.555308 
1 1 1  -26   29   26 o   30.456   2.5822   10.132   1.1083   9.8949   2.3009   10.353   2.1381   29.978   3.8377   30.933   3.4560 -0.9549427 5.164448 
1 1 1  -26   29   27 o   33.587   2.5740   12.180   1.2099   14.042   2.7218   10.691   2.1780   35.742   3.8075   31.431   3.4648 4.311035 5.148015 
1 1 1  -26   29   28 o   18.575   3.8219   4.4264   1.0935   5.1794   2.0244   3.5420   2.3777   20.523   4.9764   16.626   5.8021 3.896801 7.643898 
1 1 1  -26   29   29 o   13.240   3.8322   1.4972   1.1761   2.3869   2.2426   0.5161   2.4730   14.424   5.5311   12.057   5.3056 2.366509 7.664362 
1 1 1  -26   30    1 o   30.775   3.4526   9.0534   1.0516   12.823   4.1902   7.7906   1.4039   33.839   6.4239   27.712   2.5331 6.126921 6.905267 
1 1 1  -26   30    2 o   55.341   2.3542   30.760   1.0764   32.511   5.0627   30.287   1.3670   55.744   4.5410   54.938   1.2442 0.8056870 4.708352 
1 1 1  -26   30    3 o   19.183   3.2462   3.1422   0.5632   5.7661   2.8232   2.4883   0.7035   22.680   6.0929   15.686   2.2424 6.993979 6.492473 
1 1 1  -26   30    4 o   38.981   2.4632   14.553   0.7786   17.569   3.8830   13.796   0.9738   40.891   4.7480   37.072   1.3134 3.819519 4.926304 
1 1 1  -26   30    5 o   13.184   3.4239   1.2378   0.5543  -0.5960   3.5328   1.5790   0.6574   14.145   6.2692   12.224   2.7549 1.920545 6.847771 
1 1 1  -26   30    6 o   40.614   1.8849   15.475   0.7177   19.498   3.0996   14.263   0.9339   43.527   3.5606   37.700   1.2386 5.826874 3.769849 
1 1 1  -26   30    7 o   36.512   2.9040   12.956   0.7521   15.372   4.2824   12.442   0.9124   37.820   5.6615   35.204   1.2959 2.616234 5.807914 
1 1 1  -26   30    8 o   30.400   2.4659   7.3023   0.6238   14.316   3.4437   5.7508   0.7619   36.891   4.6674   23.909   1.5933 12.98224 4.931876 
1 1 1  -26   30    9 o   21.108   3.8860   4.5856   0.5897   4.5435   4.1226   4.5926   0.6881   20.853   7.6033   21.362   1.6106 -0.5084686 7.771983 
1 1 1  -26   30   10 o   37.510   2.3296   14.611   0.8383   14.162   3.2440   14.767   1.1305   36.701   4.4195   38.318   1.4751 -1.617188 4.659189 
1 1 1  -26   30   11 o   66.440   2.1784   45.938   1.5230   43.745   5.2562   46.833   2.1443   64.678   4.0634   68.201   1.5720 -3.523392 4.356836 
1 1 1  -26   30   12 o   22.543   2.4526   4.4381   0.5999   7.6370   2.3562   3.3454   0.8049   26.920   4.3764   18.166   2.2154 8.754061 4.905181 
1 1 1  -26   30   13 o   56.302   1.5420   31.983   1.1573   32.889   2.9061   31.384   1.9231   56.819   2.5573   55.784   1.7237 1.034878 3.083996 
1 1 1  -26   30   14 o   48.890   1.4988   24.009   0.9912   25.519   2.4361   22.972   1.6712   50.071   2.4327   47.709   1.7514 2.361732 2.997550 
1 1 1  -26   30   15 o   26.574   2.4990   7.8835   0.7498   6.0365   2.0767   8.9272   1.1735   23.454   4.5907   29.693   1.9760 -6.238993 4.997959 
1 1 1  -26   30   16 o   8.5984   2.6001  -0.1081   0.5854  -0.7987   1.2595   0.4915   1.0936   7.7770   3.5620   9.4198   3.7887 -1.642790 5.200226 
1 1 1  -26   30   17 o   26.210   2.7010   7.4587   0.8474   6.7645   2.2979   7.8643   1.3425   24.665   4.8304   27.755   2.4184 -3.090794 5.401988 
1 1 1  -26   30   18 o   41.565   1.7331   17.150   0.9641   20.604   2.5068   14.991   1.5667   44.719   2.8028   38.412   2.0394 6.307274 3.466208 
1 1 1  -26   30   19 o   27.847   2.2770   8.1734   0.8780   7.2346   1.8893   8.9887   1.6404   26.189   3.6070   29.505   2.7800 -3.315567 4.553945 
1 1 1  -26   30   20 f   17.943   3.6596   3.6707   0.9489   3.6557   2.4515   3.6803   1.5483   17.777   5.9027   18.109   4.3277 -0.3317261 7.319211 
1 1 1  -26   30   21 o   22.904   2.9933   5.9357   0.8657   5.0811   2.1903   6.4942   1.4316   20.814   5.2571   24.994   2.8638 -4.180220 5.986540 
1 1 1  -26   30   22 o   22.628   2.9767   5.4332   0.9087   7.3974   2.2579   4.1103   1.5206   26.048   4.3341   19.207   4.0814 6.841761 5.953330 
1 1 1  -26   30   23 o   14.602   3.5505   2.3506   0.8948   2.7279   1.7203   1.9415   1.8647   15.421   4.9386   13.784   5.1025 1.637091 7.101037 
1 1 1  -26   30   24 o   15.700   3.1553   2.5661   0.9225  -0.2734   2.0275   4.9367   1.6927   10.543   4.7054   20.857   4.2053 -10.31408 6.310681 
1 1 1  -26   30   25 o   24.268   2.9199   6.6287   0.9740   7.0932   1.9016   6.1409   1.9968   25.499   3.7286   23.036   4.4944 2.463461 5.839731 
1 1 1  -26   30   26 o   14.098   2.7536   0.7913   0.8256  -2.8754   1.4592   5.5695   1.9016   6.3988   3.1545   21.797   4.5143 -15.39798 5.507262 
1 1 1  -26   30   27 o   11.405   3.4190   0.2060   0.9821   2.2456   2.2886  -1.3271   1.7203   14.361   5.5693   8.4503   3.9674 5.910402 6.837982 
1 1 1  -26   30   28 o   9.2035   2.9013  -1.6268   0.8569   1.4193   1.8524  -4.2486   1.5944   12.393   4.9531   6.0141   3.0225 6.378821 5.802505 
1 1 1  -26   30   29 o   9.0273   4.1642   0.0000   0.0000  ?   ?   -0.7711   1.7572  ?   ?    9.0273   4.1642      ?      ? 
1 1 1  -26   31    1 o   39.968   2.1773   16.516   0.8046   15.996   3.2532   16.687   1.0691   39.172   4.1525   40.764   1.3113 -1.591438 4.354611 
1 1 1  -26   31    2 o   29.935   2.5690   7.9664   0.6464   11.855   3.2840   7.0134   0.8049   33.463   4.9069   26.408   1.5239 7.054529 5.138098 
1 1 1  -26   31    3 f   16.908   3.7599   2.3697   0.5561   3.5942   3.7048   2.1535   0.6543   19.230   7.1775   14.586   2.2431 4.644398 7.519813 
1 1 1  -26   31    4 o   28.162   3.5201   8.4652   0.6364   8.6569   3.7878   8.4265   0.7649   27.358   6.9153   28.967   1.3204 -1.608421 7.040178 
1 1 1  -26   31    5 o   53.363   2.4489   29.449   1.0154   29.067   4.9889   29.546   1.2749   52.462   4.7548   54.264   1.1747 -1.802086 4.897785 
1 1 1  -26   31    6 o   47.969   2.4878   22.794   0.8620   25.295   4.7370   22.238   1.0537   48.855   4.8480   47.082   1.1190 1.772545 4.975501 
1 1 1  -26   31    7 o   20.885   3.2133   3.5291   0.4797   7.0533   3.0781   2.8785   0.5683   24.868   6.2029   16.903   1.6811 7.964237 6.426622 
1 1 1  -26   31    8 o   49.576   2.4439   24.561   0.8470   26.693   4.7862   24.103   1.0291   50.131   4.7737   49.021   1.0497 1.109482 4.887746 
1 1 1  -26   31    9 o   35.618   2.6189   12.685   0.6400   13.950   3.6925   12.420   0.7741   36.053   5.1210   35.183   1.1002 0.8702202 5.237842 
1 1 1  -26   31   10 o   16.537   3.3872   2.8346   0.5663  -1.6957   4.2086   3.5389   0.6543   14.343   6.5453   18.732   1.7466 -4.388762 6.774343 
1 1 1  -26   31   11 o   46.958   1.4501   21.012   0.7421   25.682   2.6604   19.206   1.0291   50.177   2.6510   43.739   1.1764 6.438438 2.900282 
1 1 1  -26   31   12 o   34.680   1.6077   12.543   0.6595   11.216   1.9200   13.237   1.0045   33.079   2.9021   36.280   1.3844 -3.200832 3.215435 
1 1 1  -26   31   13 o   18.022   2.6886   2.9831   0.5715   5.7692   1.9354   1.8155   0.8110   23.023   4.3615   13.021   3.1451 10.00208 5.377216 
1 1 1  -26   31   14 o   13.134   2.9827   1.7514   0.5889   1.9354   1.6220   1.6466   0.9247   13.858   4.7964   12.411   3.5469 1.446985 5.965345 
1 1 1  -26   31   15 o   18.197   2.7509   3.4455   0.6408   4.0059   1.7695   3.1273   1.0045   18.956   4.6875   17.438   2.8803 1.518103 5.501756 
1 1 1  -26   31   16 o   48.668   1.8111   23.993   1.1207   25.249   3.0843   23.277   1.7603   49.383   3.1228   47.954   1.8354 1.428905 3.622249 
1 1 1  -26   31   17 o   39.029   1.6636   15.504   0.8486   15.827   2.2057   15.302   1.3793   39.180   2.8148   38.878   1.7739 0.3013840 3.327160 
1 1 1  -26   31   18 o   25.459   2.8054   6.7602   0.8532   7.8612   2.5190   6.1962   1.2902   26.382   4.9566   24.536   2.6293 1.846060 5.610855 
1 1 1  -26   31   19 o   21.932   2.8070   5.3449   0.8161   4.3991   1.8371   6.1010   1.4684   19.658   4.7242   24.206   3.0331 -4.548742 5.614090 
1 1 1  -26   31   20 o   45.232   1.9859   21.546   1.1933   19.544   2.8754   22.966   2.0398   43.066   3.3383   47.397   2.1518 -4.330467 3.971761 
1 1 1  -26   31   21 o   12.853   3.3374   1.5305   0.8211   0.8356   1.7603   2.1381   1.5391   11.665   4.7622   14.040   4.6770 -2.375124 6.674852 
1 1 1  -26   31   22 o   11.102   3.1874   0.4830   0.8454  -0.9277   1.9814   1.5329   1.4746   9.7588   4.4689   12.445   4.5462 -2.685911 6.374871 
1 1 1  -26   31   23 o   23.210   3.0114   6.0331   0.9234   6.1102   2.2180   5.9781   1.5821   22.742   5.0113   23.677   3.3409 -0.9347935 6.022846 
1 1 1  -26   31   24 o   17.060   3.9269   3.4875   1.1561   2.0828   2.6634   4.5650   2.0429   14.706   5.9136   19.414   5.1683 -4.707850 7.853813 
1 1 1  -26   31   25 o   38.806   2.4178   16.258   1.3180   19.295   2.8262   13.603   2.4699   42.254   3.3443   35.358   3.4927 6.895664 4.835621 
1 1 1  -26   31   26 o   26.669   3.2867   8.2775   1.1932   8.0425   2.5866   8.4787   2.2149   25.741   5.2064   27.598   4.0128 -1.857386 6.573409 
1 1 1  -26   31   27 o   21.765   3.8123   5.8649   1.1865   8.9610   2.7679   3.5420   2.0767   26.819   5.3497   16.710   5.4328 10.10919 7.624603 
1 1 1  -26   31   28 o   32.525   3.9291   0.0000   0.0000  ?   ?    11.938   2.5559  ?   ?    32.525   3.9291      ?      ? 
1 1 1  -26   32    1 o   23.272   3.8847   6.0268   0.6098   5.3883   4.1165   6.1379   0.7158   21.842   7.6331   24.702   1.4488 -2.860411 7.769412 
1 1 1  -26   32    2 o   50.749   2.3506   25.621   0.9331   28.164   4.7002   24.991   1.1643   51.603   4.5542   49.896   1.1667 1.706192 4.701261 
1 1 1  -26   32    3 o   22.805   2.9198   4.6100   0.4939   7.3759   2.8140   4.0212   0.5990   25.619   5.6440   19.991   1.4983 5.628086 5.839525 
1 1 1  -26   32    4 o   12.792   3.5781   0.9824   0.3981   1.0291   3.7448   0.9769   0.4454   15.964   6.7645   9.6207   2.3352 6.343313 7.156266 
1 1 1  -26   32    5 o   43.502   2.5974   17.658   0.5673   22.545   4.7063   16.988   0.6451   45.822   5.1354   41.181   0.7833 4.640972 5.194767 
1 1 1  -26   32    6 o   46.958   3.1427   23.134   2.0754   20.115   3.8492   26.665   4.5035   43.676   4.4066   50.241   4.4819 -6.565338 6.285359 
1 1 1  -26   32    7 o   21.576   5.3271   4.6068   2.1878   0.8970   4.2117   8.6170   4.5527   16.527   7.0939   26.626   7.9492 -10.09874 10.65425 
1 1 1  -26   32    8 o   23.740   5.0787   6.3838   1.7864   4.7155   2.9798   8.8811   4.4605   20.424   6.4955   27.056   7.8090 -6.632130 10.15739 
1 1 1  -26   32    9 o   17.574   4.3188   2.1663   1.6154  -2.1965   3.5451   5.8184   2.9676   12.679   5.8740   22.469   6.3326 -9.789278 8.637514 
1 1 1  -26   32   10 o   62.310   3.2306   41.242   2.8444   41.549   5.8368   40.950   5.5480   62.452   4.6730   62.168   4.4621 0.2835197 6.461229 
1 1 1  -26   32   11 o   39.526   1.5664   15.967   0.5587   15.652   2.3378   16.067   0.7342   39.021   2.9956   40.031   0.9171 -1.009933 3.132802 
1 1 1  -26   32   12 o   7.3187   2.3765  -0.5321   0.4363  -2.8969   1.9476   0.1505   0.5622   8.1151   3.9243   6.5223   2.6817 1.592785 4.753059 
1 1 1  -26   32   13 o   11.413   2.8634   1.0463   0.4695   2.2057   1.6620   0.5898   0.6543   14.518   4.8602   8.3073   3.0291 6.211091 5.726820 
1 1 1  -26   32   14 o   25.445   2.3345   6.0601   0.6075   8.3681   2.4207   5.2869   0.8110   28.024   4.3191   22.867   1.7733 5.156376 4.668955 
1 1 1  -26   32   15 o   36.020   1.8021   13.058   0.7754   14.008   2.3593   12.592   1.1551   36.729   3.2117   35.310   1.6356 1.419216 3.604234 
1 1 1  -26   32   16 o   25.425   2.1822   6.4709   0.7297   7.9012   1.9722   5.6310   1.1581   27.406   3.5982   23.444   2.4700 3.961557 4.364366 
1 1 1  -26   32   17 o   11.081   3.0581   0.6280   0.7391  -0.9523   2.0521   1.5176   1.1551   10.049   4.5815   12.113   4.0518 -2.064674 6.116114 
1 1 1  -26   32   18 o   16.948   3.2538   3.1429   0.7440   3.6925   2.0613   2.8324   1.1643   17.848   5.3530   16.048   3.7006 1.799566 6.507616 
1 1 1  -26   32   19 o   31.575   2.4230   10.705   0.9215   9.9164   2.6173   11.133   1.4223   30.151   4.3404   32.999   2.1551 -2.847898 4.846035 
1 1 1  -26   32   20 o   24.176   2.6056   6.1789   0.8800   6.7553   1.9784   5.7170   1.5852   25.077   3.9446   23.275   3.4053 1.801731 5.211151 
1 1 1  -26   32   21 o   43.179   1.9846   19.631   1.1504   18.275   2.7371   20.613   1.9845   41.547   3.2941   44.811   2.2143 -3.264099 3.969144 
1 1 1  -26   32   22 o   24.752   2.8042   6.6828   0.9496   8.3896   2.1289   5.3084   1.7142   27.784   3.8312   21.720   4.0959 6.063274 5.608414 
1 1 1  -26   32   23 o   11.414   3.3087   0.2213   0.9669  -1.8186   2.0644   2.0183   1.8186   9.0591   4.2799   13.769   5.0470 -4.710106 6.617375 
1 1 1  -26   32   24 o   12.511   3.6730   0.5084   1.0053   3.6096   2.8355  -1.1950   1.5575   16.911   6.2856   8.1108   3.8021 8.800056 7.346097 
1 1 1  -26   32   25 o   15.728   3.5470   2.9049   0.9366   3.9905   1.8371   1.7756   1.9108   18.177   4.9293   13.279   5.1017 4.898352 7.094023 
1 1 1  -26   32   26 o   22.117   3.7257   5.9719   1.1341   8.2667   2.6972   4.3069   1.9569   25.662   5.4229   18.573   5.1103 7.088995 7.451375 
1 1 1  -26   32   27 o   10.461   3.1519  -0.0680   0.8602   1.8954   1.9599  -1.6036   1.5329   13.335   5.1575   7.5869   3.6244 5.748322 6.303711 
1 1 1  -26   33    1 o   31.976   3.4903   11.319   0.6265   10.684   4.0735   11.434   0.7404   30.196   6.8940   33.756   1.0966 -3.559881 6.980692 
1 1 1  -26   33    2 o   37.484   2.5656   15.920   0.6057   12.583   3.4591   16.629   0.7342   34.238   5.0515   40.731   0.9013 -6.492645 5.131262 
1 1 1  -26   33    3 o   58.554   2.7163   35.728   2.2338   35.912   4.7923   35.568   4.1841   58.534   4.0937   58.575   3.5716 -0.4114532E-01 5.432682 
1 1 1  -26   33    4 o   21.579   5.3719   5.1240   2.0390   3.6004   3.7386   6.9519   4.4851   19.051   7.1891   24.107   7.9841 -5.056253 10.74382 
1 1 1  -26   33    5 o   22.534   4.5511   5.7050   1.5110   4.0520   2.6419   7.9135   3.5297   19.081   6.1210   25.987   6.7368 -6.905937 9.102276 
1 1 1  -26   33    6 o   12.784   4.2311  -3.0937   1.9407  -1.6435   3.6127  -4.7770   4.1933   13.226   6.0472   12.342   5.9195 0.8838682 8.462253 
1 1 1  -26   33    7 o   26.365   4.8308   8.1283   1.7926   7.2991   3.2072   9.1791   4.0643   25.062   6.3802   27.669   7.2553 -2.606529 9.661572 
1 1 1  -26   33    8 o   48.661   3.1642   25.211   2.1658   28.112   4.3377   22.318   4.3254   51.634   4.2004   45.689   4.7335 5.944733 6.328460 
1 1 1  -26   33    9 o   36.223   5.0071   15.430   2.5105   13.713   5.0504   17.126   4.9920   33.524   7.6916   38.923   6.4126 -5.399254 10.01414 
1 1 1  -26   33   10 o   13.836   4.4581  -1.0640   1.6188  -2.4699   2.4453   1.6896   4.7892   9.8491   4.6554   17.822   7.6043 -7.972835 8.916154 
1 1 1  -26   33   11 o   7.7896   3.7280  -2.0675   1.6404  -2.0675   1.6404  ?   ?    7.7896   3.7280  ?   ?       ?      ? 
1 1 1  -26   33   12 o   9.0957   3.9804  -0.1690   1.3763  -0.1690   1.3763  ?   ?    9.0957   3.9804  ?   ?       ?      ? 
1 1 1  -26   33   13 o   11.742   4.9808   0.3901   2.0337   0.3901   2.0337  ?   ?    11.742   4.9808  ?   ?       ?      ? 
1 1 1  -26   33   14 o   16.005   2.4189   3.3884   0.4349   0.6083   1.6804   4.3592   0.5868   11.212   4.6275   20.799   1.4105 -9.587142 4.837736 
1 1 1  -26   33   15 o   52.806   1.5287   27.480   0.9488   31.279   3.0106   25.731   1.3855   55.082   2.7328   50.529   1.3710 4.552700 3.057392 
1 1 1  -26   33   16 o   27.890   1.9587   7.9014   0.6601   8.4818   1.9722   7.6093   0.9923   28.390   3.4734   27.391   1.8113 0.9991837 3.917351 
1 1 1  -26   33   17 o   40.275   1.9527   16.770   0.9407   16.844   2.7894   16.733   1.4193   39.929   3.4929   40.620   1.7470 -0.6911545 3.905428 
1 1 1  -26   33   18 o   17.455   3.1018   3.5114   0.7383   2.3163   2.1965   4.1165   1.1121   14.991   5.5401   19.920   2.7914 -4.928818 6.203612 
1 1 1  -26   33   19 o   23.741   2.5716   6.1270   0.7885   5.6986   1.9046   6.4297   1.3455   22.558   4.3779   24.924   2.6993 -2.365990 5.143118 
1 1 1  -26   33   20 o   28.878   2.2955   8.6100   0.9102   10.485   2.2211   7.3083   1.5421   31.327   3.5449   26.429   2.9175 4.898363 4.591094 
1 1 1  -26   33   21 f   11.107   3.3214   0.5284   0.8054   1.4746   2.2733   0.0092   1.2472   13.420   5.4355   8.7935   3.8186 4.626280 6.642800 
1 1 1  -26   33   22 o   34.499   2.0817   12.265   0.9944   15.507   2.3624   9.9072   1.7172   38.261   3.0872   30.738   2.7934 7.522842 4.163356 
1 1 1  -26   33   23 o   8.7498   2.8401  -0.8142   0.7413   0.3779   1.8831  -1.5882   1.2227   10.918   4.7159   6.5817   3.1664 4.336184 5.680271 
1 1 1  -26   33   24 o   13.563   3.6155   1.8702   0.9644   2.5713   1.9569   1.1889   1.9016   14.892   5.2571   12.235   4.9649 2.656306 7.230992 
1 1 1  -26   33   25 o   12.029   3.6430   0.7544   1.1143   0.2611   2.3531   1.1981   2.1166   11.612   5.1355   12.445   5.1685 -0.8326111 7.286019 
1 1 1  -26   33   26 o   15.321   3.9419   2.8129   1.1405   1.9507   2.5866   3.4929   2.0398   14.042   5.7594   16.601   5.3838 -2.558959 7.883858 
1 1 1  -26   33   27 o   25.125   6.0839   0.0000   0.0000  ?   ?    8.6016   3.0290  ?   ?    25.125   6.0839      ?      ? 
1 1 1  -26   34    1 o   18.997   5.0190   3.4722   1.6677   2.0736   2.6020   5.9689   4.6449   15.444   5.9489   22.550   8.0853 -7.105239 10.03799 
1 1 1  -26   34    2 o   18.266   4.8294   3.0680   1.7785   0.9585   3.9014   4.8353   3.2686   15.987   6.8436   20.545   6.8159 -4.558302 9.658714 
1 1 1  -26   34    3 o   38.773   4.4130   16.899   2.3556   19.946   5.1640   14.343   4.3315   42.235   6.1135   35.311   6.3659 6.923615 8.826038 
1 1 1  -26   34    4 o   18.038   5.1654   2.6022   2.0260   1.8831   3.7140   3.4652   4.4575   16.722   6.8872   19.354   7.7001 -2.631359 10.33074 
1 1 1  -26   34    5 o   17.962   4.8603   2.7227   1.7778   5.2593   3.9199   0.6175   3.2532   21.352   7.4499   14.572   6.2441 6.779712 9.720549 
1 1 1  -26   34    6 o   21.891   4.0643   5.1134   1.6430   8.8596   2.5405  -1.7449   4.6510   28.874   4.3993   14.908   6.8351 13.96642 8.128518 
1 1 1  -26   34    7 o   42.940   3.7208   20.280   2.2087   15.335   4.3315   25.424   4.5066   37.140   5.8313   48.739   4.6232 -11.59919 7.441680 
1 1 1  -26   34    8 o   40.513   4.3911   18.720   2.4343   21.535   4.9213   15.965   4.8169   44.167   5.5712   36.858   6.7889 7.309448 8.782265 
1 1 1  -26   34    9 o   34.578   4.7783   14.113   2.2617   15.560   4.2516   12.469   4.8323   37.434   5.6789   31.722   7.6862 5.711346 9.556576 
1 1 1  -26   34   10 o   29.323   5.2339   10.627   2.1807   11.707   4.2639   9.4955   4.4636   31.172   7.0099   27.475   7.7740 3.697224 10.46773 
1 1 1  -26   34   11 o   16.187   5.7394   2.7433   2.3347   2.7433   2.3347  ?   ?    16.187   5.7394  ?   ?       ?      ? 
1 1 1  -26   34   12 o   16.108   5.3478   2.8385   2.0122   2.8385   2.0122  ?   ?    16.108   5.3478  ?   ?       ?      ? 
1 1 1  -26   34   13 o   23.768   4.4175   6.2484   2.0214   6.2484   2.0214  ?   ?    23.768   4.4175  ?   ?       ?      ? 
1 1 1  -26   34   14 o   21.543   5.6745   5.4651   2.4791   5.4651   2.4791  ?   ?    21.543   5.6745  ?   ?       ?      ? 
1 1 1  -26   34   15 o   7.0761   3.4060  -1.9446   1.4193  -1.9446   1.4193  ?   ?    7.0761   3.4060  ?   ?       ?      ? 
1 1 1  -26   34   16 o   21.570   3.0845   5.6861   0.5265   4.0919   2.5498   6.1010   0.6636   18.546   6.0197   24.594   1.3490 -6.047667 6.168989 
1 1 1  -26   34   17 o   14.266   2.5115   2.2452   0.5949  -0.3840   1.7787   3.5666   0.8940   9.9000   4.4131   18.632   2.3990 -8.731891 5.022981 
1 1 1  -26   34   18 o   19.113   3.4309   3.9305   0.7888   5.0289   2.6266   3.4591   1.1274   20.334   6.0312   17.891   3.2725 2.442410 6.861791 
1 1 1  -26   34   19 o   15.698   3.3730   2.7275   0.7637   3.5144   2.0521   2.2610   1.2165   17.211   5.3778   14.185   4.0730 3.026290 6.746086 
1 1 1  -26   34   20 o   12.199   3.5478   1.0278   0.8926   0.9032   2.6634   1.0906   1.3425   13.233   5.6594   11.165   4.2801 2.068490 7.095572 
1 1 1  -26   34   21 o   17.865   3.2785   3.8264   0.8607   2.6665   2.0152   4.6909   1.5022   15.229   5.3390   20.500   3.8064 -5.271188 6.556934 
1 1 1  -26   34   22 o   12.463   3.3951   0.5129   0.8202   4.1933   2.4914  -1.2933   1.2227   18.046   5.9506   6.8793   3.2706 11.16716 6.790211 
1 1 1  -26   34   23 o   33.843   2.3473   11.954   1.0931   16.002   2.6604   9.1300   1.8555   38.460   3.4586   29.225   3.1744 9.234655 4.694563 
1 1 1  -26   34   24 o   22.790   3.1908   6.1373   0.9899   5.9904   2.0613   6.2730   1.9046   22.326   4.7575   23.254   4.2535 -0.9281998 6.381691 
1 1 1  -26   34   25 o   15.949   3.6321   3.1244   0.9510   2.2917   1.8555   3.9997   1.9507   14.064   5.1035   17.835   5.1695 -3.770885 7.264275 
1 1 1  -26   34   26 o   20.415   4.9867   0.0000   0.0000  ?   ?    5.2163   2.0214  ?   ?    20.415   4.9867      ?      ? 
1 1 1  -26   35    1 o   25.358   4.6496   7.3917   2.1348   12.669   3.7632   0.4731   4.9336   33.839   5.5605   16.878   7.4536 16.96086 9.299234 
1 1 1  -26   35    2 o   21.050   4.5987   5.0055   1.5611   2.8785   2.8815   7.5203   3.4068   16.994   6.3325   25.106   6.6701 -8.111971 9.197306 
1 1 1  -26   35    3 o   52.112   3.6553   29.441   2.6770   25.399   4.9428   34.216   5.8399   48.280   5.1190   55.945   5.2193 -7.665363 7.310605 
1 1 1  -26   35    4 o   22.530   5.3199   6.0134   1.9989   7.9258   4.3622   4.3960   3.6895   25.181   7.8353   19.880   7.1982 5.300858 10.63985 
1 1 1  -26   35    5 o   20.080   4.6655   2.8268   1.6523  -1.4715   2.5498   10.740   4.6940   10.928   5.0316   29.231   7.8583 -18.30264 9.331064 
1 1 1  -26   35    6 o   34.467   4.1075   13.369   1.9554   14.997   4.1257   11.901   3.7171   36.756   5.6123   32.179   5.9991 4.577057 8.215059 
1 1 1  -26   35    7 f   45.553   4.0376   23.136   2.5872   22.840   4.8814   23.470   5.5050   45.523   5.3615   45.582   6.0385 -0.5958939E-01 8.075240 
1 1 1  -26   35    8 o   24.595   5.7287   7.6718   2.3486   8.9364   4.5005   6.2915   4.9121   26.503   7.9017   22.687   8.2967 3.816048 11.45738 
1 1 1  -26   35    9 o   21.283   5.4838   5.3460   2.1251   5.7754   4.7032   4.9920   3.8769   21.916   8.1054   20.651   7.3884 1.264828 10.96752 
1 1 1  -26   35   10 f   8.8999   3.9754  -0.4424   1.4500  -0.4424   1.4500  ?   ?    8.8999   3.9754  ?   ?       ?      ? 
1 1 1  -26   35   11 o   16.897   5.6495   3.1918   2.2456   3.1918   2.2456  ?   ?    16.897   5.6495  ?   ?       ?      ? 
1 1 1  -26   35   12 o   38.104   2.8984   15.037   2.2088   15.037   2.2088  ?   ?    38.104   2.8984  ?   ?       ?      ? 
1 1 1  -26   35   13 o   16.638   5.8962   3.0413   2.4637   3.0413   2.4637  ?   ?    16.638   5.8962  ?   ?       ?      ? 
1 1 1  -26   35   14 o   7.8030   3.6688  -1.4070   1.4838  -1.4070   1.4838  ?   ?    7.8030   3.6688  ?   ?       ?      ? 
1 1 1  -26   35   15 o   18.075   5.8243   3.8584   2.3900   3.8584   2.3900  ?   ?    18.075   5.8243  ?   ?       ?      ? 
1 1 1  -26   35   16 o   20.111   5.4914   4.7831   2.2702   4.7831   2.2702  ?   ?    20.111   5.4914  ?   ?       ?      ? 
1 1 1  -26   35   17 o   30.174   4.7545   10.150   2.8692   10.150   2.8692  ?   ?    30.174   4.7545  ?   ?       ?      ? 
1 1 1  -26   35   18 f   7.5755   2.4397  -0.3593   0.5035  -0.5345   1.4623  -0.2673   0.7680   8.6886   3.9316   6.4625   2.8898 2.226129 4.879373 
1 1 1  -26   35   19 o   8.3618   2.7515  -0.4783   0.5927  -0.8233   2.1166  -0.3441   0.8233   10.159   4.6382   6.5645   2.9614 3.594542 5.502976 
1 1 1  -26   35   20 o   14.371   3.2787   2.0654   0.7589   4.1656   1.9845   0.7649   1.2288   18.566   5.1612   10.177   4.0449 8.388230 6.557348 
1 1 1  -26   35   21 o   12.104   3.5767   0.8710   0.9246   2.3869   2.5805   0.0246   1.4408   14.893   5.8796   9.3151   4.0746 5.577694 7.153439 
1 1 1  -26   35   22 o   17.000   3.6889   3.5278   1.0014   2.6450   2.4146   4.1533   1.7111   15.262   5.7722   18.737   4.5950 -3.474446 7.377837 
1 1 1  -26   35   23 o   24.310   2.7525   6.6553   0.9197   6.4451   1.9261   6.8475   1.7603   23.599   4.2347   25.021   3.5175 -1.422382 5.505046 
1 1 1  -26   35   24 o   32.456   2.7389   11.718   1.2496   13.667   2.7095   10.049   2.3194   34.943   3.8770   29.968   3.8697 4.975130 5.477761 
1 1 1  -26   35   25 f   23.115   3.4167   6.6025   1.1026   8.4296   2.1719   4.7186   2.2395   27.261   3.9836   18.969   5.5521 8.291113 6.833359 
1 1 1  -26   36    1 o   19.886   4.3044   3.9146   1.6911   7.4957   2.7617  -1.7418   4.3622   25.522   5.5647   14.249   6.5685 11.27326 8.608830 
1 1 1  -26   36    2 o   20.208   5.5479   4.3945   2.2047   3.5574   3.7755   5.5695   5.2992   18.590   7.1648   21.825   8.4725 -3.235146 11.09584 
1 1 1  -26   36    3 o   16.157   4.9667   0.7758   2.1380   1.7940   4.1595  -0.3011   4.3991   16.938   7.1508   15.376   6.8948 1.561909 9.933366 
1 1 1  -26   36    4 o   22.560   5.5258   5.6630   2.2825   1.7510   4.0827   10.623   5.1763   16.794   7.0870   28.326   8.4801 -11.53235 11.05159 
1 1 1  -26   36    5 o   17.496   5.0116   0.5855   2.1674  -4.4483   3.9260   6.7891   4.8384   11.813   5.6809   23.178   8.2578 -11.36510 10.02318 
1 1 1  -26   36    6 o   22.042   4.9923   5.2332   1.8177   10.605   4.6019   1.7265   3.0044   28.773   7.8013   15.311   6.2313 13.46118 9.984517 
1 1 1  -26   36    7 o   40.586   4.6825   19.325   2.6859   18.546   5.2255   20.149   5.5265   39.796   6.5653   41.376   6.6784 -1.579994 9.365063 
1 1 1  -26   36    8 o   22.800   4.9425   6.3149   1.9154   3.0904   4.0090   9.2651   3.6680   18.057   7.2576   27.542   6.7111 -9.484776 9.884909 
1 1 1  -26   36    9 o   31.494   4.8566   12.901   2.1187   16.411   3.5942   7.8612   5.1610   38.800   4.6318   24.189   8.5376 14.61074 9.713101 
1 1 1  -26   36   10 f   42.306   3.1768   18.675   2.6880   18.675   2.6880  ?   ?    42.306   3.1768  ?   ?       ?      ? 
1 1 1  -26   36   11 o   20.312   4.6699   4.6725   1.8586   4.6725   1.8586  ?   ?    20.312   4.6699  ?   ?       ?      ? 
1 1 1  -26   36   12 o   18.363   6.0489   3.9752   2.5743   3.9752   2.5743  ?   ?    18.363   6.0489  ?   ?       ?      ? 
1 1 1  -26   36   13 o   17.102   5.2578   3.3884   1.9722   3.3884   1.9722  ?   ?    17.102   5.2578  ?   ?       ?      ? 
1 1 1  -26   36   14 o   14.280   5.5717   1.8401   2.2979   1.8401   2.2979  ?   ?    14.280   5.5717  ?   ?       ?      ? 
1 1 1  -26   36   15 o   21.161   4.8549   5.1487   2.0122   5.1487   2.0122  ?   ?    21.161   4.8549  ?   ?       ?      ? 
1 1 1  -26   36   16 o   18.858   6.4098   4.3837   2.8907   4.3837   2.8907  ?   ?    18.858   6.4098  ?   ?       ?      ? 
1 1 1  -26   36   17 o   38.337   3.3174   15.633   2.5436   15.633   2.5436  ?   ?    38.337   3.3174  ?   ?       ?      ? 
1 1 1  -26   36   18 o   16.548   6.0782   3.2041   2.6388   3.2041   2.6388  ?   ?    16.548   6.0782  ?   ?       ?      ? 
1 1 1  -26   36   19 o   8.1292   3.8347  -1.5084   1.6466  -1.5084   1.6466  ?   ?    8.1292   3.8347  ?   ?       ?      ? 
1 1 1  -26   36   20 o   25.813   2.7335   7.3997   0.7424   7.4895   2.4453   7.3605   1.0660   24.874   5.0910   26.752   1.9924 -1.877558 5.466931 
1 1 1  -26   36   21 o   11.862   3.4697   0.5899   0.7910   3.1365   2.6173  -0.5130   1.1336   16.195   6.0351   7.5285   3.4251 8.666020 6.939321 
1 1 1  -26   36   22 o   8.7477   2.7619  -0.2263   0.6895  -0.2857   1.5421  -0.1782   1.2472   9.1119   4.0841   8.3835   3.7192 0.7283812 5.523792 
1 1 1  -26   36   23 o   15.808   3.8441   2.9816   1.0251   4.5281   2.4484   1.8678   1.7633   18.476   5.8891   13.140   4.9423 5.335613 7.688159 
1 1 1  -26   36   24 o   25.365   3.5750   7.9861   1.1880   7.3052   2.8938   8.4603   2.0152   23.147   6.1463   27.583   3.6530 -4.435650 7.149911 
1 1 1  -26   37    1 o   29.261   5.5642   11.208   2.3460   11.369   4.2885   11.013   5.1794   30.086   7.2103   28.435   8.4765 1.650501 11.12835 
1 1 1  -26   37    2 f   15.281   4.7724  -1.1896   2.2499   2.8324   4.0397  -6.2454   5.0780   17.716   7.2204   12.846   6.2426 4.869798 9.544824 
1 1 1  -26   37    3 o   21.122   5.2466   5.3719   1.9136   7.1270   4.4175   4.0305   3.3761   23.419   7.9238   18.826   6.8789 4.593332 10.49312 
1 1 1  -26   37    4 o   19.297   5.5570   3.3865   2.3714   0.9185   4.1626   6.6539   5.5112   15.903   6.9412   22.692   8.6798 -6.788789 11.11393 
1 1 1  -26   37    5 o   15.258   4.6209   0.8119   1.8359  -0.9646   4.1011   2.2518   3.3239   14.242   6.4888   16.275   6.5806 -2.033433 9.241736 
1 1 1  -26   37    6 o   20.466   5.4362   4.6573   2.2052   2.0214   4.1165   7.6984   4.7493   16.887   7.1208   24.045   8.2159 -7.157877 10.87230 
1 1 1  -26   37    7 o   20.262   5.2586   4.8314   2.0031   3.3454   3.8799   6.4174   4.1411   18.138   7.1942   22.385   7.6718 -4.246948 10.51724 
1 1 1  -26   37    8 o   33.375   4.9803   13.682   2.2384   13.305   3.8431   14.208   5.3606   34.167   5.6239   32.584   8.2211 1.583740 9.960627 
1 1 1  -26   37    9 o   42.145   4.5404   21.258   2.6085   22.727   4.9828   19.645   5.4743   44.612   5.5845   39.677   7.1605 4.935310 9.080725 
1 1 1  -26   37   10 o   13.090   5.3154   1.2104   2.1811   1.2104   2.1811  ?   ?    13.090   5.3154  ?   ?       ?      ? 
1 1 1  -26   37   11 o   14.030   5.8478   1.2534   2.7249   1.2534   2.7249  ?   ?    14.030   5.8478  ?   ?       ?      ? 
1 1 1  -26   37   12 o   25.390   3.5512   6.8321   1.8033   6.8321   1.8033  ?   ?    25.390   3.5512  ?   ?       ?      ? 
1 1 1  -26   37   13 o   18.542   5.6154   4.0673   2.2610   4.0673   2.2610  ?   ?    18.542   5.6154  ?   ?       ?      ? 
1 1 1  -26   37   14 o   13.615   5.1168   1.8094   1.8893   1.8094   1.8893  ?   ?    13.615   5.1168  ?   ?       ?      ? 
1 1 1  -26   37   15 f   10.997   4.8342   0.0123   2.0490   0.0123   2.0490  ?   ?    10.997   4.8342  ?   ?       ?      ? 
1 1 1  -26   37   16 o   27.965   3.7624   8.4756   2.1043   8.4756   2.1043  ?   ?    27.965   3.7624  ?   ?       ?      ? 
1 1 1  -26   37   17 f   14.640   5.7829   2.1135   2.4975   2.1135   2.4975  ?   ?    14.640   5.7829  ?   ?       ?      ? 
1 1 1  -26   37   18 o   20.705   5.3324   5.2654   2.2211   5.2654   2.2211  ?   ?    20.705   5.3324  ?   ?       ?      ? 
1 1 1  -26   37   19 o   12.471   5.2372   1.0568   2.2118   1.0568   2.2118  ?   ?    12.471   5.2372  ?   ?       ?      ? 
1 1 1  -26   37   20 o   13.237   5.6946   0.9923   2.7249   0.9923   2.7249  ?   ?    13.237   5.6946  ?   ?       ?      ? 
1 1 1  -26   37   21 f   9.2510   2.6336   0.2848   0.5752  -1.1336   1.6036   1.0783   0.8970   8.2830   3.8784   10.219   3.5640 -1.936081 5.267228 
1 1 1  -26   37   22 f   9.6123   2.9739  -0.2195   0.8011  -1.8831   2.1381   0.7772   1.2810   9.0429   4.3105   10.182   4.0983 -1.138793 5.947841 
1 1 1  -26   37   23 o   16.636   3.7074   3.0941   0.9378   6.3160   2.6450   1.3240   1.4531   21.679   5.9307   11.593   4.4504 10.08581 7.414822 
1 1 1  -26   38    1 o   15.958   4.6007   2.1199   1.6213   1.5114   2.9768   2.8477   3.5604   14.783   6.1338   17.133   6.8588 -2.349283 9.201489 
1 1 1  -26   38    2 o   17.764   5.3563   2.4082   2.3510   1.5514   4.3377   3.4222   5.1333   16.540   7.1510   18.987   7.9764 -2.446754 10.71260 
1 1 1  -26   38    3 o   19.374   5.0921   4.2024   1.9576   2.0490   4.0274   6.2392   3.8093   16.691   7.0410   22.057   7.3580 -5.366171 10.18412 
1 1 1  -26   38    4 o   28.922   5.5560   10.939   2.2431   9.8857   3.7018   12.558   5.6924   28.251   6.6537   29.592   8.8996 -1.341383 11.11191 
1 1 1  -26   38    5 o   14.923   4.6656   0.4373   1.9308   0.0092   4.2578   0.7926   3.5328   15.084   6.7729   14.762   6.4188 0.3217821 9.331268 
1 1 1  -26   38    6 o   17.512   5.1757   1.9471   2.3066   4.5865   4.0827  -1.4807   5.3023   19.618   7.4803   15.407   7.1552 4.210990 10.35146 
1 1 1  -26   38    7 o   20.319   4.9885   5.1101   1.7940   6.0703   3.2717   3.9444   3.9721   21.923   6.7784   18.715   7.3208 3.207844 9.976982 
1 1 1  -26   38    8 o   22.669   5.7529   6.5496   2.3337   3.5021   4.0090   10.795   5.5849   18.195   7.2805   27.143   8.9094 -8.948772 11.50581 
1 1 1  -26   38    9 o   17.075   4.5918   1.4604   1.8725  -3.6956   3.8154   6.4297   3.6772   11.826   5.6659   22.324   7.2274 -10.49846 9.183546 
1 1 1  -26   38   10 o   20.477   5.4951   4.9613   2.2979   4.9613   2.2979  ?   ?    20.477   5.4951  ?   ?       ?      ? 
1 1 1  -26   38   11 o   19.140   4.5339   4.1687   1.7111   4.1687   1.7111  ?   ?    19.140   4.5339  ?   ?       ?      ? 
1 1 1  -26   38   12 o   12.614   5.4600   0.4547   2.5344   0.4547   2.5344  ?   ?    12.614   5.4600  ?   ?       ?      ? 
1 1 1  -26   38   13 o   17.549   5.4335   3.6803   2.1012   3.6803   2.1012  ?   ?    17.549   5.4335  ?   ?       ?      ? 
1 1 1  -26   38   14 o   8.1395   3.9520  -2.9430   2.0275  -2.9430   2.0275  ?   ?    8.1395   3.9520  ?   ?       ?      ? 
1 1 1  -26   38   15 o   24.143   4.5315   6.6908   2.1074   6.6908   2.1074  ?   ?    24.143   4.5315  ?   ?       ?      ? 
1 1 1  -26   38   16 o   16.247   6.1258   3.0536   2.7126   3.0536   2.7126  ?   ?    16.247   6.1258  ?   ?       ?      ? 
1 1 1  -26   38   17 o   33.068   3.8321   12.051   2.5344   12.051   2.5344  ?   ?    33.068   3.8321  ?   ?       ?      ? 
1 1 1  -26   38   18 o   21.244   5.4533   5.6463   2.3286   5.6463   2.3286  ?   ?    21.244   5.4533  ?   ?       ?      ? 
1 1 1  -26   38   19 o   39.385   3.9897   17.228   3.1427   17.228   3.1427  ?   ?    39.385   3.9897  ?   ?       ?      ? 
1 1 1  -26   38   20 o   8.5260   3.8808  -0.5407   1.4592  -0.5407   1.4592  ?   ?    8.5260   3.8808  ?   ?       ?      ? 
1 1 1  -26   38   21 o   12.355   5.3297   0.8509   2.3992   0.8509   2.3992  ?   ?    12.355   5.3297  ?   ?       ?      ? 
1 1 1  -26   38   22 o   12.502   5.0493   1.4531   1.9538   1.4531   1.9538  ?   ?    12.502   5.0493  ?   ?       ?      ? 
1 1 1  -26   39    1 o   15.385   4.7628   0.6181   2.0095   2.2487   4.1165  -0.9370   3.9260   16.929   7.1288   13.840   6.3181 3.088997 9.525653 
1 1 1  -26   39    2 o   16.759   4.7513   1.6137   1.9599   4.5404   3.2256  -2.9184   4.9951   19.352   6.7575   14.165   6.6811 5.187035 9.502650 
1 1 1  -26   39    3 f   20.698   5.6286   5.0531   2.2869   2.7402   3.9567   8.2207   5.4190   17.307   7.1151   24.088   8.7235 -6.780416 11.25720 
1 1 1  -26   39    4 o   24.771   5.2801   8.1648   2.1064   9.7198   3.5574   5.9075   5.1640   28.112   6.4591   21.430   8.3545 6.681709 10.56020 
1 1 1  -26   39    5 o   30.195   5.9265   12.518   2.5931   10.906   4.6940   14.509   5.7938   28.415   7.9502   31.974   8.7912 -3.558203 11.85294 
1 1 1  -26   39    6 o   23.161   4.8925   6.8650   1.7726   7.9042   3.1150   5.4927   4.1134   25.481   6.1694   20.842   7.5952 4.639458 9.785099 
1 1 1  -26   39    7 o   31.976   5.7623   13.894   2.6169   13.145   5.1671   14.663   5.3023   30.995   8.2052   32.957   8.0927 -1.961966 11.52461 
1 1 1  -26   39    8 o   17.715   5.1828   2.7978   2.1189   4.7770   4.6203   1.1213   3.9137   19.920   7.8665   15.509   6.7501 4.410898 10.36558 
1 1 1  -26   39    9 f   36.366   3.1087   13.882   2.2610   13.882   2.2610  ?   ?    36.366   3.1087  ?   ?       ?      ? 
1 1 1  -26   39   10 o   17.484   6.1274   3.6372   2.6542   3.6372   2.6542  ?   ?    17.484   6.1274  ?   ?       ?      ? 
1 1 1  -26   39   11 o   8.8260   4.2228  -2.2979   2.1012  -2.2979   2.1012  ?   ?    8.8260   4.2228  ?   ?       ?      ? 
1 1 1  -26   39   12 o   24.741   4.5801   7.0195   2.1811   7.0195   2.1811  ?   ?    24.741   4.5801  ?   ?       ?      ? 
1 1 1  -26   39   13 o   9.7608   4.5068  -1.0783   2.0644  -1.0783   2.0644  ?   ?    9.7608   4.5068  ?   ?       ?      ? 
1 1 1  -26   39   14 o   6.5477   3.2246  -2.9583   1.5114  -2.9583   1.5114  ?   ?    6.5477   3.2246  ?   ?       ?      ? 
1 1 1  -26   39   15 o   17.185   6.0366   3.6925   2.5774   3.6925   2.5774  ?   ?    17.185   6.0366  ?   ?       ?      ? 
1 1 1  -26   39   16 o   11.451   4.9474   0.4946   2.0736   0.4946   2.0736  ?   ?    11.451   4.9474  ?   ?       ?      ? 
1 1 1  -26   39   17 o   14.239   5.7570   1.9323   2.5436   1.9323   2.5436  ?   ?    14.239   5.7570  ?   ?       ?      ? 
1 1 1  -26   39   18 o   15.602   5.4136   2.9491   2.0675   2.9491   2.0675  ?   ?    15.602   5.4136  ?   ?       ?      ? 
1 1 1  -26   39   19 f   12.977   4.9986   1.7480   1.8371   1.7480   1.8371  ?   ?    12.977   4.9986  ?   ?       ?      ? 
1 1 1  -26   39   20 o   12.102   5.3914   0.2888   2.6511   0.2888   2.6511  ?   ?    12.102   5.3914  ?   ?       ?      ? 
1 1 1  -26   39   21 o   16.706   5.2578   3.5758   1.9569   3.5758   1.9569  ?   ?    16.706   5.2578  ?   ?       ?      ? 
1 1 1  -26   40    1 o   17.596   4.6174   3.4746   1.5894   4.6571   2.9338   2.0767   3.4683   19.340   6.4573   15.852   6.6019 3.487667 9.234806 
1 1 1  -26   40    2 o   17.274   5.3116   2.1212   2.4359   2.7740   4.7217   1.4254   5.0319   17.710   7.5533   16.838   7.4700 0.8725834 10.62325 
1 1 1  -26   40    3 f   24.882   5.2790   8.3449   1.9868   8.6047   3.1918   7.9165   5.2623   26.425   6.1494   23.339   8.5823 3.085812 10.55793 
1 1 1  -26   40    4 o   19.075   5.3643   3.8936   2.3024   1.0598   4.7309   6.5802   4.4851   16.240   7.2194   21.911   7.9362 -5.670761 10.72861 
1 1 1  -26   40    5 o   16.983   5.0962   2.3400   1.9368   0.7649   3.0536   5.0719   5.2961   13.819   5.9874   20.147   8.2485 -6.327920 10.19249 
1 1 1  -26   40    6 o   16.596   5.0435   1.6431   2.2186   4.0397   4.3960  -0.7987   4.4790   18.687   7.5630   14.505   6.6744 4.182040 10.08690 
1 1 1  -26   40    7 o   24.877   5.8874   9.0848   2.5241   11.766   5.1026   6.4604   4.9951   28.331   8.4069   21.423   8.2444 6.908482 11.77480 
1 1 1  -26   40    8 o   27.125   5.3349   10.610   2.3455   13.492   4.0028   6.5311   5.6648   32.909   6.3066   21.341   8.6065 11.56843 10.66979 
1 1 1  -26   40    9 o   14.469   5.9829   1.6896   2.8170   1.6896   2.8170  ?   ?    14.469   5.9829  ?   ?       ?      ? 
1 1 1  -26   40   10 o   11.588   4.9699   0.4762   2.0644   0.4762   2.0644  ?   ?    11.588   4.9699  ?   ?       ?      ? 
1 1 1  -26   40   11 o   17.828   6.0018   3.9322   2.5344   3.9322   2.5344  ?   ?    17.828   6.0018  ?   ?       ?      ? 
1 1 1  -26   40   12 o   16.686   5.3587   3.3515   2.0244   3.3515   2.0244  ?   ?    16.686   5.3587  ?   ?       ?      ? 
1 1 1  -26   40   13 o   23.027   5.7591   6.6847   2.6481   6.6847   2.6481  ?   ?    23.027   5.7591  ?   ?       ?      ? 
1 1 1  -26   40   14 f   31.094   4.3125   10.961   2.6819   10.961   2.6819  ?   ?    31.094   4.3125  ?   ?       ?      ? 
1 1 1  -26   40   15 o   28.707   3.4405   8.9211   1.9753   8.9211   1.9753  ?   ?    28.707   3.4405  ?   ?       ?      ? 
1 1 1  -26   40   16 o   19.843   6.0354   5.1302   2.6081   5.1302   2.6081  ?   ?    19.843   6.0354  ?   ?       ?      ? 
1 1 1  -26   40   17 o   12.886   5.1069   1.6036   1.9538   1.6036   1.9538  ?   ?    12.886   5.1069  ?   ?       ?      ? 
1 1 1  -26   40   18 o   20.975   6.1966   5.9843   2.7771   5.9843   2.7771  ?   ?    20.975   6.1966  ?   ?       ?      ? 
1 1 1  -26   40   19 o   28.171   4.2311   9.0900   2.3839   9.0900   2.3839  ?   ?    28.171   4.2311  ?   ?       ?      ? 
1 1 1  -26   40   20 f   31.294   3.5928   10.909   2.2487   10.909   2.2487  ?   ?    31.294   3.5928  ?   ?       ?      ? 
1 1 1  -26   41    1 o   21.067   5.6771   5.2043   2.5936  -0.2488   4.7432   11.784   5.7231   15.037   6.8976   27.098   9.0190 -12.06136 11.35428 
1 1 1  -26   41    2 o   18.861   5.1483   4.1499   1.9927   5.2040   2.9983   2.0613   5.9412   20.058   6.5280   17.665   7.9627 2.393431 10.29653 
1 1 1  -26   41    3 o   15.614   4.8097  -1.7177   2.4389   4.9582   4.3131 -10.4049   5.6125   19.476   7.6265   11.752   5.8625 7.723350 9.619353 
1 1 1  -26   41    4 o   27.611   4.8962   9.9556   1.9260   6.8260   3.4468   13.919   4.3653   22.541   6.9549   32.681   6.8936 -10.13964 9.792484 
1 1 1  -26   41    5 o   15.374   4.9633  -0.8507   2.5513   2.5252   4.6418  -4.9705   5.6648   17.085   7.3921   13.664   6.6253 3.421151 9.926631 
1 1 1  -26   41    6 o   16.926   5.3308   1.8630   2.5616   1.1305   4.7862   2.7064   5.5112   16.040   7.1922   17.811   7.8703 -1.770847 10.66160 
1 1 1  -26   41    7 o   13.904   4.4256  -0.1138   1.8659   1.2472   3.4744  -1.6927   4.0305   14.714   6.3812   13.093   6.1338 1.620908 8.851199 
1 1 1  -26   41    8 o   22.671   5.9438   7.7974   2.5595   5.9781   4.9213   9.7690   5.3330   20.532   8.1154   24.811   8.6864 -4.278406 11.88753 
1 1 1  -26   41    9 o   31.156   3.9637   10.663   2.4699   10.663   2.4699  ?   ?    31.156   3.9637  ?   ?       ?      ? 
1 1 1  -26   41   10 o   19.230   6.0090   4.7309   2.5620   4.7309   2.5620  ?   ?    19.230   6.0090  ?   ?       ?      ? 
1 1 1  -26   41   11 o   11.286   4.7225   0.7404   1.7879   0.7404   1.7879  ?   ?    11.286   4.7225  ?   ?       ?      ? 
1 1 1  -26   41   12 o   11.152   4.9733  -0.0522   2.2610  -0.0522   2.2610  ?   ?    11.152   4.9733  ?   ?       ?      ? 
1 1 1  -26   41   13 o   6.5983   3.2216  -2.3132   1.4008  -2.3132   1.4008  ?   ?    6.5983   3.2216  ?   ?       ?      ? 
1 1 1  -26   41   14 o   21.441   5.5258   5.7508   2.3839   5.7508   2.3839  ?   ?    21.441   5.5258  ?   ?       ?      ? 
1 1 1  -26   41   15 o   18.195   5.6414   4.2547   2.2641   4.2547   2.2641  ?   ?    18.195   5.6414  ?   ?       ?      ? 
1 1 1  -26   41   16 o   11.476   4.7457   0.9492   1.7725   0.9492   1.7725  ?   ?    11.476   4.7457  ?   ?       ?      ? 
1 1 1  -26   41   17 o   20.608   5.8571   5.6279   2.5283   5.6279   2.5283  ?   ?    20.608   5.8571  ?   ?       ?      ? 
1 1 1  -26   41   18 o   20.789   4.6728   5.2470   1.8954   5.2470   1.8954  ?   ?    20.789   4.6728  ?   ?       ?      ? 
1 1 1  -26   41   19 o   13.414   5.2679   1.9968   2.0613   1.9968   2.0613  ?   ?    13.414   5.2679  ?   ?       ?      ? 
1 1 1  -26   42    1 o   18.139   5.3028   3.9035   2.0260   3.3638   3.0566   4.9643   6.0088   16.819   6.4552   19.459   8.4147 -2.639610 10.60553 
1 1 1  -26   42    2 o   20.456   5.2356   5.4837   2.0833   9.2436   4.4267   2.1412   3.9352   24.946   7.9153   15.966   6.8551 8.980012 10.47116 
1 1 1  -26   42    3 o   17.312   5.3530   2.0478   2.4820  -1.5299   4.3561   6.7860   5.7692   13.562   6.3578   21.062   8.6137 -7.499366 10.70601 
1 1 1  -26   42    4 o   16.335   5.2531   1.1367   2.6611   0.7127   5.1947   1.5821   5.4559   15.942   7.2740   16.729   7.5808 -0.7873182 10.50617 
1 1 1  -26   42    5 o   15.552   4.9122   0.1833   2.2568   4.8353   5.0135  -3.6250   4.1042   19.122   7.9488   11.983   5.7738 7.138683 9.824450 
1 1 1  -26   42    6 o   13.992   4.5243   0.0405   1.8883   0.3932   3.0106  -0.5530   5.0657   13.059   5.7878   14.925   6.9555 -1.865697 9.048612 
1 1 1  -26   42    7 o   12.963   4.3704  -2.9193   2.2346  -6.0180   5.5480  -0.8294   3.7417   12.861   6.3127   13.065   6.0458 -0.2038145 8.740839 
1 1 1  -26   42    8 o   19.026   8.2310   5.0166   5.7539   5.0166   5.7539  ?   ?    19.026   8.2310  ?   ?       ?      ? 
1 1 1  -26   42    9 o   25.412   4.6455   7.5971   2.2733   7.5971   2.2733  ?   ?    25.412   4.6455  ?   ?       ?      ? 
1 1 1  -26   42   10 o   20.675   5.7517   5.4712   2.4637   5.4712   2.4637  ?   ?    20.675   5.7517  ?   ?       ?      ? 
1 1 1  -26   42   11 o   11.594   4.9254   0.6697   1.9937   0.6697   1.9937  ?   ?    11.594   4.9254  ?   ?       ?      ? 
1 1 1  -26   42   12 o   24.136   5.2199   7.1055   2.4484   7.1055   2.4484  ?   ?    24.136   5.2199  ?   ?       ?      ? 
1 1 1  -26   42   13 o   32.549   4.2848   12.067   2.7894   12.067   2.7894  ?   ?    32.549   4.2848  ?   ?       ?      ? 
1 1 1  -26   42   14 o   19.665   5.3608   4.9152   2.1658   4.9152   2.1658  ?   ?    19.665   5.3608  ?   ?       ?      ? 
1 1 1  -26   42   15 o   23.275   5.6080   6.9642   2.5835   6.9642   2.5835  ?   ?    23.275   5.6080  ?   ?       ?      ? 
1 1 1  -26   42   16 o   11.726   5.2569   0.1106   2.5559   0.1106   2.5559  ?   ?    11.726   5.2569  ?   ?       ?      ? 
1 1 1  -26   42   17 o   21.106   4.9857   5.5787   2.0736   5.5787   2.0736  ?   ?    21.106   4.9857  ?   ?       ?      ? 
1 1 1  -26   43    1 o   20.709   5.6216   6.4119   2.4930   8.6876   4.4913   3.5727   5.6033   23.550   7.9896   17.868   7.9104 5.682598 11.24315 
1 1 1  -26   43    2 f   14.544   4.7085   0.2567   2.1797   0.8786   4.4360  -0.3441   4.2854   15.060   6.8294   14.029   6.4836 1.030645 9.416917 
1 1 1  -26   43    3 o   17.693   5.5079   3.5165   2.4860   2.0275   4.0243   5.9228   6.5034   15.653   6.8286   19.734   8.6441 -4.080563 11.01590 
1 1 1  -26   43    4 o   15.345   4.9662   0.8131   2.3503   1.0353   3.9291   0.4823   5.8491   14.686   6.5523   16.005   7.4646 -1.319048 9.932479 
1 1 1  -26   43    5 o   15.901   4.6212   2.5949   1.7056   3.7048   3.2870   1.3978   3.5451   17.165   6.6709   14.637   6.3970 2.528513 9.242412 
1 1 1  -26   43    6 o   15.517   5.0766   0.3192   2.6287   0.3901   4.9736   0.2396   5.5757   15.300   7.0373   15.733   7.3187 -0.4331503 10.15314 
1 1 1  -26   43    7 o   18.916   5.8415   4.6287   2.9537   4.7032   5.6340   4.5466   6.2085   18.905   8.1613   18.927   8.3597 -0.2234459E-01 11.68293 
1 1 1  -26   43    8 o   11.428   4.9275   0.4731   2.0490   0.4731   2.0490  ?   ?    11.428   4.9275  ?   ?       ?      ? 
1 1 1  -26   43    9 o   17.843   5.9506   4.0858   2.4914   4.0858   2.4914  ?   ?    17.843   5.9506  ?   ?       ?      ? 
1 1 1  -26   43   10 o   6.0776   3.0519  -4.3254   1.6220  -4.3254   1.6220  ?   ?    6.0776   3.0519  ?   ?       ?      ? 
1 1 1  -26   43   11 o   13.468   5.7339   1.3732   2.7126   1.3732   2.7126  ?   ?    13.468   5.7339  ?   ?       ?      ? 
1 1 1  -26   43   12 o   14.423   5.2515   2.4392   1.9661   2.4392   1.9661  ?   ?    14.423   5.2515  ?   ?       ?      ? 
1 1 1  -26   43   13 f   9.5101   4.2499  -0.1997   1.6589  -0.1997   1.6589  ?   ?    9.5101   4.2499  ?   ?       ?      ? 
1 1 1  -26   43   14 o   13.869   6.1348   1.1397   3.3608   1.1397   3.3608  ?   ?    13.869   6.1348  ?   ?       ?      ? 
1 1 1  -26   43   15 o   13.906   5.2805   2.2303   2.0275   2.2303   2.0275  ?   ?    13.906   5.2805  ?   ?       ?      ? 
1 1 1  -26   44    1 o   13.928   4.6926  -1.8975   2.5161  -3.0443   4.5957  -0.5100   5.5603   12.762   6.1392   15.094   7.0987 -2.332935 9.385174 
1 1 1  -26   44    2 o   11.234   3.8146  -2.7667   1.7208  -2.3839   3.0751  -3.2532   3.9076   10.777   5.1448   11.691   5.6333 -0.9142580 7.629114 
1 1 1  -26   44    3 o   13.595   4.5976  -2.5686   2.5167  -1.3855   4.5035  -4.0673   5.7047   13.560   6.3804   13.630   6.6214 -0.7028580E-01 9.195181 
1 1 1  -26   44    4 o   14.485   4.6937   0.5688   1.9854   0.8356   3.0106   0.0522   5.8307   13.342   5.8625   15.629   7.3319 -2.287342 9.387475 
1 1 1  -26   44    5 o   16.323   4.8579   2.7277   1.9358   4.8998   4.1226   0.8049   3.6495   18.579   7.4010   14.067   6.2945 4.511847 9.715735 
1 1 1  -26   44    6 f   17.663   5.4349   3.7449   2.5990   4.9797   4.7094   2.2241   5.7999   18.576   7.7117   16.751   7.6603 1.824642 10.86972 
1 1 1  -26   44    7 o   15.145   4.9533  -0.1215   2.6207   2.7617   4.7831  -3.6157   5.7969   16.528   7.3141   13.761   6.6817 2.767241 9.906598 
1 1 1  -26   44    8 o   10.647   4.6855   0.1690   1.9292   0.1690   1.9292  ?   ?    10.647   4.6855  ?   ?       ?      ? 
1 1 1  -26   44    9 f   13.559   5.6488   1.6189   2.5405   1.6189   2.5405  ?   ?    13.559   5.6488  ?   ?       ?      ? 
1 1 1  -26   44   10 o   8.8670   3.9557  -0.2150   1.4316  -0.2150   1.4316  ?   ?    8.8670   3.9557  ?   ?       ?      ? 
1 1 1  -26   44   11 o   21.225   4.6710   5.4344   1.9292   5.4344   1.9292  ?   ?    21.225   4.6710  ?   ?       ?      ? 
1 1 1  -26   44   12 o   14.245   6.1038   1.7879   3.1089   1.7879   3.1089  ?   ?    14.245   6.1038  ?   ?       ?      ? 
1 1 1  -26   44   13 o   10.614   4.7654  -0.0676   2.1074  -0.0676   2.1074  ?   ?    10.614   4.7654  ?   ?       ?      ? 
1 1 1  -26   45    1 o   19.958   5.6248   4.9391   2.0268   0.5100   2.9030   15.185   6.7154   12.723   5.6557   27.192   9.7245 -14.46850 11.24959 
1 1 1  -26   45    2 o   17.775   5.2665   4.3390   2.1703   5.3268   5.1855   3.6280   3.7325   18.708   7.9452   16.843   6.9150 1.864733 10.53295 
1 1 1  -26   45    3 o   11.631   5.4429  -1.1796   3.1427  -1.1796   3.1427  ?   ?    11.631   5.4429  ?   ?       ?      ? 
1 1 1  -26   45    4 o   16.091   6.9975   2.7126   4.1994   2.7126   4.1994  ?   ?    16.091   6.9975  ?   ?       ?      ? 
1 1 1  -26   45    5 o   13.710   6.3386  -0.1382   4.1011  -0.1382   4.1011  ?   ?    13.710   6.3386  ?   ?       ?      ? 
1 1 1  -26   45    6 o   15.519   4.9523   0.0101   2.5522   5.2193   4.8538  -5.7661   5.3821   18.598   7.7817   12.440   6.1274 6.157370 9.904517 
1 1 1  -26   45    7 o   12.807   5.8348  -0.0092   3.3147  -0.0092   3.3147  ?   ?    12.807   5.8348  ?   ?       ?      ? 
1 1 1  -26   45    8 o   13.283   4.7354   2.0122   1.5913   2.0122   1.5913  ?   ?    13.283   4.7354  ?   ?       ?      ? 
1 1 1  -26   45    9 o   9.4792   4.4200  -1.0783   2.0490  -1.0783   2.0490  ?   ?    9.4792   4.4200  ?   ?       ?      ? 
1 1 1  -26   45   10 o   10.794   5.0035  -0.8325   2.5774  -0.8325   2.5774  ?   ?    10.794   5.0035  ?   ?       ?      ? 
1 1 1  -26   45   11 o   11.427   4.4661   1.2657   1.4776   1.2657   1.4776  ?   ?    11.427   4.4661  ?   ?       ?      ? 
1 1 1  -26   46    1 o   15.008   6.8470   1.4285   4.5988   1.4285   4.5988  ?   ?    15.008   6.8470  ?   ?       ?      ? 
1 1 1  -26   46    2 o   17.493   7.6721   4.3776   5.1364   4.3776   5.1364  ?   ?    17.493   7.6721  ?   ?       ?      ? 
1 1 1  -26   46    3 o   14.739   7.0597  -0.8049   5.9136  -0.8049   5.9136  ?   ?    14.739   7.0597  ?   ?       ?      ? 
1 1 1  -26   46    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   46    5 o   13.649   6.7230   0.0000   0.0000  ?   ?   -4.5343   6.4235  ?   ?    13.649   6.7230      ?      ? 
1 1 1  -26   46    6 o   14.984   4.6239   1.7580   1.9716   3.7202   3.5051  -0.7649   4.5066   16.515   6.7274   13.453   6.3455 3.061347 9.247855 
1 1 1  -26   46    7 o   16.410   5.5756   3.5697   2.1873   3.5697   2.1873  ?   ?    16.410   5.5756  ?   ?       ?      ? 
1 1 1  -25    0    1 o  142.361   2.4227  203.004   6.8936  203.004   6.8936  203.004   6.8936  142.361   2.4227  142.361   2.4227 0.000000 0.000000 
1 1 1  -25    0    2 o  166.540   2.8619  277.908   9.5263  277.908   9.5263  277.908   9.5263  166.540   2.8619  166.540   2.8619 0.000000 0.000000 
1 1 1  -25    0    3 o   58.467   2.1580   34.345   2.5160   34.345   2.5160   34.345   2.5160   58.467   2.1580   58.467   2.1580 0.000000 0.000000 
1 1 1  -25    0    4 o   42.055   2.6514   17.913   2.2118   17.913   2.2118   17.913   2.2118   42.055   2.6514   42.055   2.6514 0.000000 0.000000 
1 1 1  -25    0    5 o  107.556   2.1326  115.891   4.5834  115.891   4.5834  115.891   4.5834  107.556   2.1326  107.556   2.1326 0.000000 0.000000 
1 1 1  -25    0    6 o  137.246   2.3237  188.670   6.3744  188.670   6.3744  188.670   6.3744  137.246   2.3237  137.246   2.3237 0.000000 0.000000 
1 1 1  -25    0    7 o  101.076   2.0199  102.347   4.0796  102.347   4.0796  102.347   4.0796  101.076   2.0199  101.076   2.0199 0.000000 0.000000 
1 1 1  -25    0    8 o   39.414   3.2138   15.867   2.5006   15.867   2.5006   15.867   2.5006   39.414   3.2138   39.414   3.2138 0.000000 0.000000 
1 1 1  -25    0    9 o   77.134   2.8180   59.812   4.3346   59.812   4.3346   59.812   4.3346   77.134   2.8180   77.134   2.8180 0.000000 0.000000 
1 1 1  -25    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    0   12 o   92.251   1.9818   85.297   3.6526   85.297   3.6526   85.297   3.6526   92.251   1.9818   92.251   1.9818 0.000000 0.000000 
1 1 1  -25    0   13 o  146.511   2.4254  215.147   7.1025  215.147   7.1025  215.147   7.1025  146.511   2.4254  146.511   2.4254 0.000000 0.000000 
1 1 1  -25    0   14 o   31.102   3.0877   9.9809   1.8862   9.9809   1.8862   9.9809   1.8862   31.102   3.0877   31.102   3.0877 0.000000 0.000000 
1 1 1  -25    0   15 o   73.270   1.9295   53.858   2.8232   53.858   2.8232   53.858   2.8232   73.270   1.9295   73.270   1.9295 0.000000 0.000000 
1 1 1  -25    0   16 o   51.189   2.1416   26.382   2.1842   26.382   2.1842   26.382   2.1842   51.189   2.1416   51.189   2.1416 0.000000 0.000000 
1 1 1  -25    0   17 o   53.387   2.0057   28.665   2.1350   28.665   2.1350   28.665   2.1350   53.387   2.0057   53.387   2.0057 0.000000 0.000000 
1 1 1  -25    0   18 o   92.220   2.0743   85.328   3.8216   85.328   3.8216   85.328   3.8216   92.220   2.0743   92.220   2.0743 0.000000 0.000000 
1 1 1  -25    0   19 o   52.412   2.2657   27.688   2.3654   27.688   2.3654   27.688   2.3654   52.412   2.2657   52.412   2.2657 0.000000 0.000000 
1 1 1  -25    0   20 o  113.286   2.4077  128.892   5.4497  128.892   5.4497  128.892   5.4497  113.286   2.4077  113.286   2.4077 0.000000 0.000000 
1 1 1  -25    0   21 o   15.413   5.1469   3.0812   1.4100   3.0812   1.4100   3.0812   1.4100   15.413   5.1469   15.413   5.1469 0.000000 0.000000 
1 1 1  -25    0   22 o   41.098   2.2872   17.099   1.8678   17.099   1.8678   17.099   1.8678   41.098   2.2872   41.098   2.2872 0.000000 0.000000 
1 1 1  -25    0   23 o  122.756   2.4860  151.514   6.0979  151.514   6.0979  151.514   6.0979  122.756   2.4860  122.756   2.4860 0.000000 0.000000 
1 1 1  -25    0   24 o   29.726   2.5955   9.0808   1.5206   9.0808   1.5206   9.0808   1.5206   29.726   2.5955   29.726   2.5955 0.000000 0.000000 
1 1 1  -25    0   25 o   19.782   4.4971   4.5220   1.5483   4.5220   1.5483   4.5220   1.5483   19.782   4.4971   19.782   4.4971 0.000000 0.000000 
1 1 1  -25    0   26 o   69.917   2.2614   49.293   3.1549   49.293   3.1549   49.293   3.1549   69.917   2.2614   69.917   2.2614 0.000000 0.000000 
1 1 1  -25    0   27 f   12.083   6.5759   2.2211   2.2149   2.2211   2.2149   2.2211   2.2149   12.083   6.5759   12.083   6.5759 0.000000 0.000000 
1 1 1  -25    0   28 o   17.899   5.3674   4.0550   1.6712   4.0550   1.6712   4.0550   1.6712   17.899   5.3674   17.899   5.3674 0.000000 0.000000 
1 1 1  -25    0   29 o   8.4843   5.5444   0.0614   2.2333   0.0614   2.2333   0.0614   2.2333   8.4843   5.5444   8.4843   5.5444 0.000000 0.000000 
1 1 1  -25    0   30 o   24.220   3.5277   6.2085   1.6466   6.2085   1.6466   6.2085   1.6466   24.220   3.5277   24.220   3.5277 0.000000 0.000000 
1 1 1  -25    0   31 o   28.815   3.9912   8.7890   2.2518   8.7890   2.2518   8.7890   2.2518   28.815   3.9912   28.815   3.9912 0.000000 0.000000 
1 1 1  -25    0   32 o   39.814   2.8494   16.374   2.2456   16.374   2.2456   16.374   2.2456   39.814   2.8494   39.814   2.8494 0.000000 0.000000 
1 1 1  -25    0   33 o   38.003   3.4655   15.197   2.5928   15.197   2.5928   15.197   2.5928   38.003   3.4655   38.003   3.4655 0.000000 0.000000 
1 1 1  -25    0   34 o   39.011   3.3959   16.042   2.6112   16.042   2.6112   16.042   2.6112   39.011   3.3959   39.011   3.3959 0.000000 0.000000 
1 1 1  -25    0   35 o   52.247   2.4069   27.961   2.5037   27.961   2.5037   27.961   2.5037   52.247   2.4069   52.247   2.4069 0.000000 0.000000 
1 1 1  -25    0   36 o   7.3978   4.8082   0.2150   1.6527   0.2150   1.6527   0.2150   1.6527   7.3978   4.8082   7.3978   4.8082 0.000000 0.000000 
1 1 1  -25    0   37 o   10.013   6.1510   1.4070   2.3255   1.4070   2.3255   1.4070   2.3255   10.013   6.1510   10.013   6.1510 0.000000 0.000000 
1 1 1  -25    0   38 o   10.048   6.2084   1.4377   2.3962   1.4377   2.3962   1.4377   2.3962   10.048   6.2084   10.048   6.2084 0.000000 0.000000 
1 1 1  -25    1    1 o   42.510   1.8139   18.071   1.0886   19.581   2.2733   16.684   2.0890   44.210   2.5710   40.809   2.5594 3.400845 3.627740 
1 1 1  -25    1    2 o  237.252   2.4921  564.301   8.3553  591.980   17.225  538.226   16.226  242.893   3.5457  231.612   3.5029 11.28067 4.984240 
1 1 1  -25    1    3 o   55.906   1.5802   31.352   1.2462   33.153   2.4545   29.494   2.5313   57.543   2.1328   54.269   2.3322 3.274559 3.160371 
1 1 1  -25    1    4 f  210.511   2.1877  442.864   6.4716  466.363   14.048  422.793   11.999  215.642   3.2573  205.380   2.9212 10.26210 4.375337 
1 1 1  -25    1    5 f   41.117   1.7418   17.118   0.9961   20.739   1.9968   13.514   1.9876   45.510   2.1938   36.724   2.7061 8.786057 3.483670 
1 1 1  -25    1    6 o  151.355   1.8459  229.355   3.9446  250.242   8.1377  209.707   7.6554  158.042   2.5746  144.669   2.6458 13.37280 3.691723 
1 1 1  -25    1    7 o  109.764   2.0728  120.920   3.1639  119.507   7.0472  122.072   5.7416  109.152   3.2281  110.377   2.6009 -1.224365 4.145546 
1 1 1  -25    1    8 o   71.874   1.5202   51.731   1.5452   52.110   3.1027   51.355   3.0781   72.136   2.1506   71.611   2.1492 0.5249100 3.040422 
1 1 1  -25    1    9 o  192.462   3.3472  371.792   12.884  371.792   12.884  ?   ?   192.462   3.3472  ?   ?       ?      ? 
1 1 1  -25    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    1   12 o   67.488   1.2116   44.837   1.1388   56.233   2.6235   36.096   2.0122   74.935   1.7505   60.041   1.6757 14.89442 2.423250 
1 1 1  -25    1   13 o  137.949   1.6438  190.625   3.1972  195.075   6.7400  186.609   6.0826  139.464   2.4164  136.434   2.2291 3.030197 3.287530 
1 1 1  -25    1   14 o   72.166   1.3253   51.650   1.3359   58.260   3.0290   46.433   2.3900   76.247   1.9863   68.085   1.7552 8.161835 2.650668 
1 1 1  -25    1   15 o   28.571   1.9228   8.0750   0.7622   9.3757   1.7848   7.1055   1.3302   30.539   2.9223   26.604   2.4999 3.934174 3.845675 
1 1 1  -25    1   16 o   60.207   1.4810   36.239   1.2567   39.097   2.6849   33.724   2.3624   62.426   2.1505   57.988   2.0369 4.438225 2.962040 
1 1 1  -25    1   17 o   32.472   1.5879   10.907   0.6942   8.4818   1.5329   12.915   1.2687   29.048   2.6386   35.895   1.7673 -6.846996 3.175751 
1 1 1  -25    1   18 o   37.853   1.7335   14.280   0.9189   12.915   1.6620   15.968   2.0552   35.856   2.3175   39.849   2.5787 -3.992912 3.467070 
1 1 1  -25    1   19 o   27.831   2.1041   7.9074   0.8131   6.5495   1.6835   9.1761   1.5729   25.464   3.3055   30.198   2.6043 -4.733633 4.208164 
1 1 1  -25    1   20 o   11.340   3.2292   0.4721   0.7784  -0.2120   1.3179   1.4592   1.9016   9.0003   3.9171   13.679   5.1349 -4.678915 6.458365 
1 1 1  -25    1   21 o   39.003   1.8521   15.230   0.9926   14.613   1.7234   16.067   2.3409   38.117   2.2607   39.888   2.9343 -1.771233 3.704136 
1 1 1  -25    1   22 o   30.140   1.9363   9.0489   0.8103   10.251   1.8831   8.1408   1.4223   31.853   2.9560   28.427   2.5017 3.426260 3.872524 
1 1 1  -25    1   23 o   44.812   1.5135   20.197   0.9587   19.510   1.8739   20.917   1.9630   44.033   2.1278   45.590   2.1529 -1.556744 3.026982 
1 1 1  -25    1   24 f  126.586   1.8166  161.118   3.2374  176.443   6.9857  147.883   6.0334  132.133   2.6434  121.038   2.4924 11.09524 3.633132 
1 1 1  -25    1   25 o   83.210   1.5581   69.830   1.8297   70.223   3.8062   69.467   3.5236   83.409   2.2816   83.011   2.1224 0.3980942 3.116137 
1 1 1  -25    1   26 o   34.402   2.1626   12.060   1.0494   12.150   2.1934   11.978   2.0122   34.498   3.1790   34.305   2.9327 0.1927948 4.325171 
1 1 1  -25    1   27 f   44.805   2.0269   20.539   1.2745   23.879   2.5928   17.311   2.5068   48.455   2.6754   41.155   3.0455 7.300343 4.053751 
1 1 1  -25    1   28 o   66.937   1.6239   45.449   1.5340   50.101   3.1580   41.054   2.9829   70.287   2.2465   63.586   2.3456 6.701702 3.247849 
1 1 1  -25    1   29 o   56.045   1.8013   31.944   1.4238   29.900   2.6941   34.234   3.0198   54.175   2.4865   57.916   2.6070 -3.741116 3.602696 
1 1 1  -25    1   30 o   23.412   3.1726   5.9685   1.0014   5.7938   2.2917   6.1041   1.7787   22.670   5.1676   24.154   3.6819 -1.484734 6.345150 
1 1 1  -25    1   31 o   42.163   2.1914   18.388   1.3030   20.303   2.7617   16.678   2.4668   44.223   3.1225   40.103   3.0756 4.119835 4.382858 
1 1 1  -25    1   32 o   20.534   3.0095   4.6826   0.8436   4.3653   1.6097   5.0319   1.7725   19.813   4.1912   21.255   4.3200 -1.441877 6.019037 
1 1 1  -25    1   33 o   27.608   3.1430   8.4998   1.1712   10.792   2.4023   6.3191   2.2856   31.795   3.7778   23.421   5.0243 8.373898 6.286098 
1 1 1  -25    1   34 o   9.8857   3.1424  -0.8044   0.9546   0.4884   1.9108  -2.0951   1.9077   11.324   4.8166   8.4473   4.0373 2.876792 6.284852 
1 1 1  -25    1   35 o   24.845   2.8004   6.8628   0.9482   8.3589   1.9630   5.4651   1.8340   27.849   3.5244   21.840   4.3530 6.009119 5.600830 
1 1 1  -25    1   36 o   44.563   2.2102   21.173   1.3732   21.627   3.0505   20.801   2.4975   44.726   3.4102   44.399   2.8126 0.3269920 4.420417 
1 1 1  -25    1   37 o   40.537   2.4072   17.939   1.3785   17.252   2.7771   18.616   2.7371   39.669   3.5003   41.405   3.3054 -1.735783 4.814330 
1 1 1  -25    1   38 o   12.234   3.4923   0.4070   1.0395   3.4806   2.3685  -1.9968   1.8524   16.305   5.7808   8.1634   3.9200 8.141718 6.984591 
1 1 1  -25    2    1 o  168.738   1.8405  284.223   4.3665  269.110   8.1039  301.879   9.4679  163.908   2.4721  173.569   2.7274 -9.660995 3.681051 
1 1 1  -25    2    2 o   60.586   1.5356   36.685   1.3037   35.890   2.4023   37.629   2.8508   59.875   2.0061   61.297   2.3254 -1.421650 3.071137 
1 1 1  -25    2    3 o  107.269   1.5189  115.212   2.2991  115.172   4.7800  115.249   4.4298  107.246   2.2285  107.292   2.0644 -0.4605865E-01 3.037774 
1 1 1  -25    2    4 o  104.132   1.5831  107.651   2.2991   99.213   4.1073  118.379   5.2224   99.548   2.0630  108.716   2.4019 -9.168488 3.166182 
1 1 1  -25    2    5 o   39.843   2.1463   16.203   1.1695   21.605   2.4054   11.090   2.2764   46.438   2.5899   33.247   3.4234 13.19094 4.292667 
1 1 1  -25    2    6 o  194.249   2.0977  377.017   5.7387  354.373   10.746  402.969   12.316  188.028   2.8575  200.470   3.0717 -12.44194 4.195308 
1 1 1  -25    2    7 o   21.356   3.8524   4.7215   1.0726   4.8968   1.6343   4.3868   3.1212   21.749   3.8985   20.962   6.6458 0.7862530 7.704899 
1 1 1  -25    2    8 o   90.847   1.6279   82.375   2.0847   75.470   3.9260   90.194   4.4452   86.804   2.2614   94.890   2.3423 -8.085190 3.255816 
1 1 1  -25    2    9 o   49.796   2.5577   24.948   1.7963   22.779   3.5850   27.126   3.6004   47.614   3.7647   51.978   3.4634 -4.363770 5.115448 
1 1 1  -25    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    2   11 o  117.419   2.2443  138.396   3.7173  140.077   7.7844  136.861   7.1147  118.081   3.2962  116.757   3.0468 1.324333 4.488684 
1 1 1  -25    2   12 o   85.063   1.4237   72.157   1.7045   66.297   3.1703   78.972   3.6864   81.350   1.9486   88.776   2.0762 -7.425880 2.847388 
1 1 1  -25    2   13 o   77.572   1.2971   59.571   1.4020   67.664   3.2164   53.318   2.4852   82.178   1.9570   72.965   1.7030 9.213036 2.594221 
1 1 1  -25    2   14 o  104.642   1.5151  110.005   2.2355  101.680   4.5128  118.177   4.4298  100.698   2.2407  108.585   2.0398 -7.887283 3.030123 
1 1 1  -25    2   15 o  118.740   1.6279  141.031   2.7204  149.121   5.8552  134.010   5.0811  121.893   2.4018  115.587   2.1980 6.306877 3.255700 
1 1 1  -25    2   16 o   95.937   1.4870   92.312   2.0172   90.492   3.9813   94.181   4.0888   94.980   2.0959   96.895   2.1099 -1.914871 2.973968 
1 1 1  -25    2   17 o  128.098   1.6105  164.732   2.9166  158.229   5.7784  171.359   5.8890  125.540   2.3014  130.656   2.2536 -5.115448 3.221093 
1 1 1  -25    2   18 o   75.980   1.4196   57.862   1.5216   51.815   2.9338   64.377   3.1611   71.856   2.0414   80.103   1.9731 -8.246994 2.839115 
1 1 1  -25    2   19 o   32.786   1.8980   11.148   0.8398   8.5586   1.8309   13.342   1.5514   29.122   3.1435   36.450   2.1281 -7.327726 3.796070 
1 1 1  -25    2   20 o   86.421   1.4691   74.780   1.7899   66.844   3.3884   83.666   3.7939   81.576   2.0768   91.265   2.0785 -9.689171 2.938283 
1 1 1  -25    2   21 o   52.989   1.6038   28.230   1.2011   27.580   2.3409   28.914   2.4668   52.368   2.2350   53.610   2.3007 -1.241768 3.207566 
1 1 1  -25    2   22 o   65.226   1.4521   41.594   1.3055   53.591   3.1611   33.153   2.2241   73.002   2.1651   57.451   1.9357 15.55174 2.904200 
1 1 1  -25    2   23 o   63.001   2.2869   39.979   2.8815   39.979   2.8815  ?   ?    63.001   2.2869  ?   ?       ?      ? 
1 1 1  -25    2   24 o   39.807   1.6929   15.977   0.9501   16.153   1.9968   15.818   1.8125   40.001   2.4960   39.614   2.2877 0.3869591 3.385754 
1 1 1  -25    2   25 o   65.102   1.5235   42.725   1.3920   42.544   2.5958   42.934   3.0013   64.992   1.9971   65.212   2.3012 -0.2207642 3.046925 
1 1 1  -25    2   26 o   72.599   1.6047   53.271   1.6469   53.284   3.3515   53.259   3.2379   72.594   2.3084   72.604   2.2298 -0.9918213E-02 3.209498 
1 1 1  -25    2   27 o   42.976   1.9573   18.790   1.1885   17.707   2.3071   19.940   2.4515   41.701   2.7662   44.251   2.7699 -2.550663 3.914664 
1 1 1  -25    2   28 o   28.954   2.4166   8.6537   0.9877   8.7798   2.0552   8.5371   1.9016   29.127   3.5279   28.781   3.3035 0.3455429 4.833147 
1 1 1  -25    2   29 o   14.037   3.5186   1.6870   0.8890   0.5315   1.5360   3.2747   2.1105   10.799   4.4353   17.275   5.4637 -6.476107 7.037260 
1 1 1  -25    2   30 o   26.304   2.8003   7.1811   0.9782   10.872   2.3470   4.5435   1.6773   32.250   3.6388   20.358   4.2574 11.89217 5.600569 
1 1 1  -25    2   31 o   47.382   1.9275   23.214   1.2801   27.015   2.5866   19.489   2.5344   51.339   2.5192   43.425   2.9182 7.914516 3.855097 
1 1 1  -25    2   32 o   62.425   1.5935   39.811   1.3981   40.486   3.0013   39.223   2.6173   62.835   2.3883   62.016   2.1102 0.8186607 3.186997 
1 1 1  -25    2   33 o   61.146   1.7648   38.453   1.5246   36.099   2.9583   40.956   3.1457   59.215   2.4979   63.076   2.4936 -3.860947 3.529554 
1 1 1  -25    2   34 o   13.548   3.5564   1.7403   0.8108   1.1489   1.2288   2.8877   2.3839   11.123   4.1372   15.974   5.7858 -4.850603 7.112817 
1 1 1  -25    2   35 f   38.806   1.9984   15.762   1.0856   12.574   2.0337   19.412   2.3286   34.531   2.9447   43.081   2.7025 -8.550358 3.996877 
1 1 1  -25    2   36 o   18.011   3.8483   4.0486   1.0731   3.5174   2.5682   4.4298   1.8432   16.805   6.0134   19.218   4.8038 -2.412220 7.696581 
1 1 1  -25    2   37 o   13.023   3.7938   1.4359   1.1382   0.9185   2.3624   1.9169   2.1965   12.400   5.3173   13.645   5.4127 -1.245198 7.587523 
1 1 1  -25    2   38 o   18.868   4.2174   4.8742   1.2905   5.7385   2.4822   3.9383   2.6880   20.713   5.7768   17.023   6.1460 3.689585 8.434724 
1 1 1  -25    3    1 o   49.400   1.6233   24.624   1.1219   27.608   2.1811   21.464   2.3101   52.512   2.0768   46.289   2.4953 6.222660 3.246506 
1 1 1  -25    3    2 o   71.282   1.5008   50.763   1.5078   57.446   3.1703   44.701   2.8754   75.747   2.0927   66.816   2.1517 8.931747 3.001540 
1 1 1  -25    3    3 o  160.740   1.8774  258.464   4.2556  249.612   8.0794  268.315   8.9917  157.848   2.5592  163.632   2.7475 -5.784073 3.754805 
1 1 1  -25    3    4 o  231.425   3.3425   0.0000   0.0000  ?   ?   537.243   15.471  ?   ?   231.425   3.3425      ?      ? 
1 1 1  -25    3    5 o  179.459   1.9946  319.056   5.0088  273.220   9.0071  376.476   11.283  165.120   2.7274  193.798   2.9111 -28.67766 3.989191 
1 1 1  -25    3    6 o  234.373   2.3742  551.092   7.8679  550.017   15.563  552.192   15.913  234.150   3.3232  234.597   3.3916 -0.4469452 4.748324 
1 1 1  -25    3    7 o   58.978   1.9006   35.412   1.5208   31.344   3.4867   38.560   2.6972   55.904   3.1185   62.053   2.1733 -6.148682 3.801105 
1 1 1  -25    3    8 o   84.924   1.6622   72.180   1.9921   74.017   4.1687   70.499   3.8154   85.953   2.4250   83.895   2.2739 2.057800 3.324344 
1 1 1  -25    3    9 o  161.602   2.5044  265.720   5.5839  231.794   12.144  294.598   10.337  151.832   3.9990  171.371   3.0160 -19.53957 5.008873 
1 1 1  -25    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    3   11 o   81.877   1.7346   68.492   1.7026   63.326   4.9367   71.212   2.5989   79.411   3.1083   84.344   1.5407 -4.932472 3.469188 
1 1 1  -25    3   12 o   20.662   2.6594   4.3943   0.7564   5.0903   1.5268   3.7110   1.4991   22.500   3.3928   18.824   4.0962 3.676081 5.318841 
1 1 1  -25    3   13 o   74.702   1.4787   55.987   1.5588   54.156   3.1979   57.729   3.0413   73.502   2.1754   75.902   2.0034 -2.399681 2.957391 
1 1 1  -25    3   14 o   72.863   1.2922   51.759   1.2916   64.177   3.1734   43.235   2.1780   80.023   1.9828   65.703   1.6575 14.31986 2.584312 
1 1 1  -25    3   15 o  133.854   1.6708  179.789   3.1568  180.477   6.5556  179.150   6.0887  134.084   2.4446  133.624   2.2783 0.4602966 3.341657 
1 1 1  -25    3   16 f   67.694   1.4046   45.571   1.3347   53.103   2.9430   39.322   2.4422   72.766   2.0222   62.622   1.9500 10.14349 2.809229 
1 1 1  -25    3   17 o   35.428   1.5708   12.606   0.7864   12.141   1.5821   13.065   1.5636   34.775   2.2747   36.082   2.1668 -1.306530 3.141566 
1 1 1  -25    3   18 o   25.619   2.6153   6.7615   0.9041   8.8781   1.9169   4.8722   1.7111   29.664   3.2311   21.574   4.1134 8.090330 5.230639 
1 1 1  -25    3   19 o   38.038   1.7087   14.598   0.8986   14.128   2.0244   14.973   1.6159   37.460   2.7021   38.616   2.0922 -1.156036 3.417446 
1 1 1  -25    3   20 f   29.889   2.1597   9.0251   0.8987   9.0624   1.6343   8.9794   1.9968   29.988   2.7250   29.791   3.3513 0.1963596 4.319360 
1 1 1  -25    3   21 o   83.970   1.5333   70.393   1.8090   79.580   3.9690   62.699   3.3239   88.955   2.2309   78.984   2.1042 9.971718 3.066668 
1 1 1  -25    3   22 o   9.8584   2.9395   0.1955   0.6426  -0.1997   1.8340   0.4086   0.9892   10.696   4.6374   9.0206   3.6136 1.675473 5.879098 
1 1 1  -25    3   23 o   38.753   1.7827   14.590   0.9281   18.420   2.4207   12.208   1.5053   42.680   2.8359   34.827   2.1611 7.852757 3.565493 
1 1 1  -25    3   24 o   57.802   1.5437   33.671   1.2607   32.947   2.5620   34.373   2.4822   57.179   2.2404   58.426   2.1242 -1.246399 3.087314 
1 1 1  -25    3   25 o   49.746   1.7037   25.101   1.1865   23.771   2.5313   26.275   2.2333   48.455   2.6120   51.036   2.1880 -2.581596 3.407356 
1 1 1  -25    3   26 o   65.589   1.7144   43.637   1.5854   46.227   3.1150   40.953   3.2287   67.614   2.3035   63.564   2.5397 4.049923 3.428748 
1 1 1  -25    3   27 o   77.072   1.6273   60.099   1.7694   61.640   3.7140   58.697   3.3792   77.980   2.3814   76.164   2.2184 1.816498 3.254572 
1 1 1  -25    3   28 o   19.464   3.1422   4.2786   0.8790   2.3409   2.0337   5.7539   1.5483   15.295   5.3632   23.634   3.2756 -8.339382 6.284361 
1 1 1  -25    3   29 o   8.5408   2.7946  -1.1958   0.7589  -1.8248   1.3056  -0.3226   1.8125   6.8241   3.2803   10.258   4.5254 -3.433408 5.589280 
1 1 1  -25    3   30 o   57.822   1.7593   34.107   1.4359   31.030   2.7740   37.408   2.9768   55.108   2.5169   60.536   2.4587 -5.428066 3.518516 
1 1 1  -25    3   31 o   62.914   1.7717   40.520   1.5744   38.852   3.0321   42.323   3.2747   61.595   2.4613   64.233   2.5491 -2.638126 3.543433 
1 1 1  -25    3   32 o   53.718   1.9459   29.653   1.4680   32.803   3.2256   27.021   2.6941   56.245   2.8675   51.192   2.6314 5.052513 3.891875 
1 1 1  -25    3   33 o   60.185   1.9374   37.640   1.6364   39.856   3.1334   35.217   3.4253   62.206   2.5186   58.164   2.9445 4.041679 3.874718 
1 1 1  -25    3   34 o   22.836   3.7174   6.2472   1.1727   6.6939   2.1780   5.7262   2.5405   24.120   4.6820   21.552   5.7755 2.568516 7.434885 
1 1 1  -25    3   35 o   12.125   3.3166   0.4934   0.9681  -1.9968   2.0029   2.8232   1.8739   8.7388   4.1671   15.511   5.1608 -6.772369 6.633160 
1 1 1  -25    3   36 o   46.538   2.1581   23.336   1.3748   20.542   3.0443   25.636   2.5068   43.525   3.4972   49.550   2.5295 -6.025185 4.316139 
1 1 1  -25    3   37 o   14.686   3.4860   2.4426   0.9055   1.0168   2.6358   3.1887   1.3793   12.916   5.5791   16.456   4.1811 -3.539829 6.971950 
1 1 1  -25    3   38 o   9.5802   3.0807  -0.7674   0.9523   0.4547   1.8309  -2.0920   1.9845   10.727   4.6418   8.4340   4.0517 2.292549 6.161412 
1 1 1  -25    4    1 o   83.538   1.4583   69.593   1.7157   75.491   3.6895   64.466   3.2072   86.830   2.1245   80.245   1.9984 6.584923 2.916688 
1 1 1  -25    4    2 o  160.370   1.8879  257.833   4.2776  242.977   8.5064  272.861   8.6047  155.714   2.7314  165.027   2.6070 -9.313614 3.775881 
1 1 1  -25    4    3 o   17.656   3.2632   3.1283   0.8210   2.0613   1.4193   4.5926   1.9476   14.362   4.4693   20.950   4.7559 -6.588120 6.526349 
1 1 1  -25    4    4 o  101.540   1.4333  102.866   2.0454   97.877   3.7908  108.712   4.4421   98.881   1.9169  104.198   2.1316 -5.316635 2.866700 
1 1 1  -25    4    5 o   90.386   1.4915   82.113   1.8958   88.753   3.6987   75.132   3.8891   94.157   1.9641   86.616   2.2451 7.540771 2.982954 
1 1 1  -25    4    6 o  135.670   1.7186  184.404   3.2970  181.872   6.6202  186.916   6.5679  134.740   2.4566  136.601   2.4041 -1.860886 3.437238 
1 1 1  -25    4    7 o   17.392   3.3776   3.1168   0.8666   3.9229   1.8002   2.3685   1.6712   19.355   4.6924   15.428   4.8595 3.927322 6.755244 
1 1 1  -25    4    8 o   47.963   2.4657   23.166   1.6615   21.916   3.4836   24.306   3.1764   46.709   3.7291   49.218   3.2269 -2.508789 4.931458 
1 1 1  -25    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    4   11 o  116.292   1.7436  132.669   2.5233  145.895   7.3144  125.703   3.8523  120.540   3.0340  112.044   1.7191 8.496666 3.487199 
1 1 1  -25    4   12 o   48.322   1.5304   23.391   1.0430   23.676   2.1873   23.132   1.9937   48.598   2.2503   48.046   2.0748 0.5524864 3.060874 
1 1 1  -25    4   13 o  103.384   1.4478  105.521   2.0847  124.677   4.8138   90.888   3.6772  111.524   2.1582   95.243   1.9304 16.28104 2.895562 
1 1 1  -25    4   14 o   49.130   2.1072   0.0000   0.0000  ?   ?    24.198   2.0705  ?   ?    49.130   2.1072      ?      ? 
1 1 1  -25    4   15 o   17.556   3.3660   3.1917   0.8633   4.1011   1.8616   2.4054   1.6097   19.714   4.7670   15.399   4.7533 4.315355 6.731905 
1 1 1  -25    4   16 o   84.764   1.3055   71.974   1.5640   69.148   3.0443   74.960   3.2164   83.055   1.8327   86.472   1.8598 -3.417114 2.611058 
1 1 1  -25    4   17 o   85.888   1.4755   73.697   1.7832   85.475   3.8185   63.378   3.3454   92.301   2.0685   79.475   2.1047 12.82580 2.950997 
1 1 1  -25    4   18 o   76.229   1.4554   58.276   1.5678   61.437   3.2256   55.287   3.0505   78.238   2.0614   74.220   2.0550 4.018417 2.910769 
1 1 1  -25    4   19 o   26.612   2.1195   7.2526   0.7753   9.4341   1.5852   5.1640   1.5176   30.618   2.5886   22.605   3.3568 8.013695 4.238922 
1 1 1  -25    4   20 o   86.028   1.4992   74.365   1.8230   70.859   3.6065   77.949   3.6864   83.972   2.1475   88.084   2.0925 -4.111847 2.998381 
1 1 1  -25    4   21 o   36.009   1.7924   12.916   0.9033   15.117   2.0337   11.158   1.6251   38.729   2.6255   33.290   2.4408 5.439041 3.584819 
1 1 1  -25    4   22 o   76.805   1.4963   58.954   1.6164   67.151   3.5113   51.963   2.9952   81.715   2.1485   71.895   2.0830 9.820480 2.992512 
1 1 1  -25    4   23 o   23.308   2.8442   5.6471   0.9131   5.8091   1.7541   5.4712   1.9046   23.877   3.6733   22.740   4.3434 1.137207 5.688393 
1 1 1  -25    4   24 o   42.861   1.8129   18.376   1.0874   22.647   2.4146   14.878   1.9784   47.349   2.5498   38.373   2.5778 8.975922 3.625781 
1 1 1  -25    4   25 o   37.905   1.8335   14.628   0.9406   14.048   2.2333   15.050   1.6251   37.173   3.0040   38.637   2.1030 -1.463840 3.666987 
1 1 1  -25    4   26 o   31.015   2.3311   10.132   0.9775   7.5018   2.0736   12.478   1.8493   26.966   3.8449   35.065   2.6370 -8.098825 4.662290 
1 1 1  -25    4   27 o   27.670   2.6695   7.9088   1.0410   7.6308   1.9692   8.2207   2.2088   27.192   3.6208   28.148   3.9235 -0.9554214 5.338930 
1 1 1  -25    4   28 o   15.658   3.6932   2.4868   0.9972   1.4961   2.1043   3.3792   1.8954   13.792   5.3421   17.524   5.1010 -3.732211 7.386349 
1 1 1  -25    4   29 o   31.696   1.7858   10.213   0.7885   10.568   1.7695   9.9287   1.4223   32.132   2.7534   31.260   2.2750 0.8724022 3.571697 
1 1 1  -25    4   30 o   14.169   3.3163   2.0286   0.7132   1.8524   1.0967   2.3562   2.0398   13.143   3.8970   15.195   5.3670 -2.052114 6.632577 
1 1 1  -25    4   31 o   71.260   1.6456   51.162   1.6339   44.418   2.8877   59.950   3.7632   66.016   2.1871   76.504   2.4595 -10.48794 3.291284 
1 1 1  -25    4   32 o   53.799   1.8253   29.779   1.3827   25.722   2.6481   34.213   2.8938   49.926   2.6520   57.673   2.5088 -7.747631 3.650655 
1 1 1  -25    4   33 o   46.752   2.0861   22.532   1.3667   18.967   2.4822   26.901   3.0413   42.704   2.9062   50.799   2.9934 -8.094952 4.172158 
1 1 1  -25    4   34 o   12.545   3.5024   1.2450   0.9394   0.5222   2.0920   1.8340   1.7050   11.740   5.0180   13.350   4.8874 -1.610526 7.004786 
1 1 1  -25    4   35 o   9.2692   3.0641  -1.3500   0.9164   0.0246   2.3132  -2.2518   1.5176   11.472   5.0803   7.0662   3.4271 4.405962 6.128166 
1 1 1  -25    4   36 o   17.027   3.6564   3.5362   0.9714   2.9460   2.0029   4.0919   1.8862   15.687   5.3355   18.367   5.0010 -2.680351 7.312875 
1 1 1  -25    4   37 o   9.1052   2.9400  -1.2859   0.9067   0.5591   1.7787  -3.2041   1.8493   10.864   4.6348   7.3462   3.6183 3.518053 5.879903 
1 1 1  -25    4   38 o   27.689   3.3022   8.9897   1.2427   7.2530   2.1381   11.400   2.9676   24.608   4.5127   30.770   4.8222 -6.161657 6.604356 
1 1 1  -25    5    1 o   59.005   1.4227   35.015   1.1699   26.911   2.2456   43.828   2.4422   51.840   2.1659   66.170   1.8454 -14.32993 2.845482 
1 1 1  -25    5    2 o   24.939   2.8363   6.2783   0.9633   4.7247   1.7449   8.1930   2.1504   21.313   4.2440   28.565   3.7640 -7.252346 5.672701 
1 1 1  -25    5    3 o   9.3908   3.1671  -3.0389   1.1581  -3.0259   2.1903  -3.0536   2.4576   9.0028   4.3084   9.7789   4.6434 -0.7760592 6.334289 
1 1 1  -25    5    4 o   72.761   1.5201   53.066   1.5496   52.328   3.3485   53.702   2.8846   72.282   2.3163   73.240   1.9693 -0.9579926 3.040240 
1 1 1  -25    5    5 o  118.674   1.6621  141.274   2.7798  136.301   5.7631  145.908   5.3699  116.644   2.4704  120.704   2.2244 -4.060852 3.324247 
1 1 1  -25    5    6 o   80.130   1.4642   64.304   1.6588   65.599   3.3024   62.997   3.3331   80.943   2.0400   79.318   2.1011 1.624550 2.928499 
1 1 1  -25    5    7 o   61.386   1.7064   37.739   1.4809   36.597   2.9061   38.925   3.0198   60.440   2.4041   62.333   2.4223 -1.892330 3.412823 
1 1 1  -25    5    8 o  172.179   2.8895   0.0000   0.0000  ?   ?   297.289   9.9502  ?   ?   172.179   2.8895      ?      ? 
1 1 1  -25    5    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    5   11 f   53.643   1.7666   27.744   1.1458   32.443   3.5328   25.488   1.6957   56.833   3.1080   50.453   1.6805 6.380104 3.533258 
1 1 1  -25    5   12 o   37.022   1.5683   13.736   0.8197   15.028   1.6835   12.509   1.5974   38.721   2.1738   35.324   2.2611 3.397343 3.136597 
1 1 1  -25    5   13 o   45.044   1.6041   20.364   1.0029   26.634   2.1535   14.899   1.8770   51.549   2.0888   38.539   2.4352 13.00983 3.208258 
1 1 1  -25    5   14 f  113.458   2.3705   0.0000   0.0000  ?   ?   129.150   5.3791  ?   ?   113.458   2.3705      ?      ? 
1 1 1  -25    5   15 o   50.321   1.4539   25.335   1.0207   32.176   2.1995   19.412   1.9046   56.652   1.9413   43.989   2.1649 12.66249 2.907804 
1 1 1  -25    5   16 f   31.584   1.9217   10.067   0.8532   11.363   1.7111   8.7767   1.7019   33.631   2.5439   29.537   2.8809 4.093904 3.843333 
1 1 1  -25    5   17 o   44.411   1.6277   19.919   1.0135   21.842   1.9630   17.867   2.0951   46.654   2.1038   42.167   2.4843 4.487331 3.255400 
1 1 1  -25    5   18 o   26.478   2.1690   7.1409   0.7988   6.2208   1.6865   7.9688   1.5176   24.816   3.3980   28.139   2.6965 -3.323246 4.337963 
1 1 1  -25    5   19 o   11.479   3.2396   0.3537   0.7989   1.8186   1.9599  -0.6543   1.3486   14.513   5.2472   8.4449   3.8009 6.068089 6.479242 
1 1 1  -25    5   20 o   77.206   1.4887   59.329   1.6072   74.032   3.5635   47.250   2.9276   85.842   2.0756   68.570   2.1348 17.27199 2.977483 
1 1 1  -25    5   21 o   60.449   1.4543   36.619   1.2383   41.930   2.6173   31.850   2.3501   64.602   2.0257   56.296   2.0872 8.305588 2.908649 
1 1 1  -25    5   22 o   20.711   2.8795   4.5352   0.8255   6.7738   1.7449   2.5252   1.5667   25.843   3.3760   15.580   4.6656 10.26295 5.758911 
1 1 1  -25    5   23 o   38.088   1.8382   14.703   0.9823   15.554   1.8739   13.766   2.0644   39.279   2.3854   36.897   2.7975 2.382050 3.676388 
1 1 1  -25    5   24 o   59.377   1.5110   35.332   1.2629   31.239   2.3562   40.059   2.7218   55.694   2.1153   63.059   2.1581 -7.364807 3.021930 
1 1 1  -25    5   25 o   67.146   1.4786   45.428   1.4031   48.071   2.8754   42.910   2.7402   69.054   2.0820   65.237   2.1002 3.816711 2.957283 
1 1 1  -25    5   26 o   41.674   1.9186   17.539   1.1203   19.059   2.4852   16.291   2.0398   43.268   2.8719   40.079   2.5447 3.188763 3.837122 
1 1 1  -25    5   27 o   56.835   1.7007   32.757   1.3665   33.724   2.7863   31.826   2.6819   57.655   2.4164   56.016   2.3938 1.638874 3.401356 
1 1 1  -25    5   28 o   58.971   1.7512   35.388   1.4578   35.740   2.8293   35.015   3.0075   59.309   2.3852   58.632   2.5647 0.6768036 3.502416 
1 1 1  -25    5   29 o   35.784   1.9935   12.945   0.9909   14.875   2.3040   11.489   1.7388   38.023   3.0297   33.544   2.5918 4.479561 3.987029 
1 1 1  -25    5   30 o   60.950   1.6489   37.907   1.4106   38.612   2.6542   37.107   3.0106   61.640   2.1530   60.260   2.4980 1.379910 3.297763 
1 1 1  -25    5   31 o   60.511   1.7664   37.571   1.4978   37.226   3.2348   37.869   2.7894   60.133   2.6897   60.890   2.2905 -0.7564735 3.532840 
1 1 1  -25    5   32 o   18.440   3.5475   3.8391   0.9549   2.6634   1.7080   5.3299   2.1658   15.426   4.9189   21.453   5.1130 -6.026511 7.094982 
1 1 1  -25    5   33 o   63.101   1.7501   40.880   1.5468   39.687   2.8416   42.304   3.3946   62.227   2.2832   63.975   2.6530 -1.747540 3.500249 
1 1 1  -25    5   34 o   18.137   3.9994   3.9923   1.1813   2.8324   2.5436   4.9981   2.2057   15.928   5.9468   20.345   5.3495 -4.416475 7.998846 
1 1 1  -25    5   35 o   9.9108   3.0286  -0.1946   0.7705   1.4008   1.8862  -1.2964   1.3025   12.630   5.0140   7.1917   3.3986 5.438192 6.057244 
1 1 1  -25    5   36 o   10.015   3.0680  -0.6715   0.9158   1.2718   1.6620  -3.0566   2.0398   11.998   4.7243   8.0323   3.9156 3.966101 6.136080 
1 1 1  -25    5   37 o   27.174   3.3053   8.6170   1.1922   7.9903   2.0367   9.5017   2.8754   26.776   3.8033   27.573   5.4069 -0.7967796 6.610561 
1 1 1  -25    5   38 f   15.130   3.7673   2.2201   1.0564   5.9382   2.7371  -0.1167   1.7203   20.576   6.1679   9.6837   4.3277 10.89232 7.534680 
1 1 1  -25    6    1 o   99.594   1.8394   98.355   2.5339   91.180   4.4267  107.959   5.9259   95.412   2.3198  103.777   2.8551 -8.365631 3.678741 
1 1 1  -25    6    2 o   99.118   1.8410  100.661   2.5000   77.236   5.2193  122.198   4.7985   87.770   2.9733  110.466   2.1719 -22.69667 3.682089 
1 1 1  -25    6    3 o   61.446   1.8266   38.170   1.5296   35.604   3.5389   40.123   2.6941   59.592   2.9693   63.301   2.1281 -3.708725 3.653135 
1 1 1  -25    6    4 f  144.365   2.3166  209.064   4.7280  209.949   9.6154  208.208   9.3020  144.659   3.3235  144.071   3.2283 0.5880127 4.633262 
1 1 1  -25    6    5 o  175.996   2.0466  310.627   5.0913  304.251   10.288  316.874   10.079  174.198   2.9530  177.793   2.8345 -3.595276 4.093259 
1 1 1  -25    6    6 o   57.129   1.7791   32.699   1.4366   34.373   2.9153   31.073   2.8324   58.572   2.4887   55.687   2.5431 2.884335 3.558231 
1 1 1  -25    6    7 o  144.260   1.9021  208.555   3.8768  222.843   7.9135  194.832   7.6001  149.107   2.6536  139.413   2.7258 9.694534 3.804140 
1 1 1  -25    6    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    6   10 o  133.754   2.5930   0.0000   0.0000  ?   ?   179.423   6.9366  ?   ?   133.754   2.5930      ?      ? 
1 1 1  -25    6   11 o  121.304   1.9062  143.758   2.8984  161.762   8.3620  134.206   4.4360  126.861   3.2957  115.747   1.9162 11.11381 3.812313 
1 1 1  -25    6   12 o   35.042   1.6891   12.360   0.8325   13.806   1.6620   10.909   1.6681   37.109   2.2393   32.975   2.5293 4.133820 3.378144 
1 1 1  -25    6   13 o   19.558   2.8966   3.9635   0.7742   5.1425   1.7080   2.9860   1.4162   22.248   3.9826   16.869   4.2072 5.379328 5.793236 
1 1 1  -25    6   14 o   86.365   1.4750   73.919   1.7801   85.484   4.0397   64.807   3.1826   92.323   2.1878   80.407   1.9791 11.91652 2.950092 
1 1 1  -25    6   15 o   42.709   1.6652   18.064   0.9925   21.261   2.2702   15.581   1.7633   46.013   2.4669   39.405   2.2375 6.608349 3.330448 
1 1 1  -25    6   16 o   32.990   1.7015   10.941   0.7925   11.557   1.5759   10.319   1.5944   33.929   2.3224   32.051   2.4873 1.877979 3.402949 
1 1 1  -25    6   17 o   27.722   2.2215   7.8012   0.8601   7.0349   1.8155   8.4910   1.6343   26.398   3.4389   29.047   2.8132 -2.649065 4.442981 
1 1 1  -25    6   18 o   9.3032   2.5785   0.1883   0.5465   1.1950   1.1182  -0.7741   1.0691   11.454   3.9807   7.1529   3.2785 4.300606 5.156926 
1 1 1  -25    6   19 o   13.454   3.2356   1.7126   0.7345   1.7326   1.3732   1.6896   1.5790   13.344   4.4178   13.564   4.7287 -0.2199278 6.471295 
1 1 1  -25    6   20 o   62.078   1.4518   38.514   1.2636   41.411   2.7894   36.114   2.3101   64.184   2.1730   59.973   1.9260 4.211380 2.903649 
1 1 1  -25    6   21 o  121.523   1.6848  148.727   2.8930  142.707   5.8153  154.687   5.7569  119.054   2.4423  123.991   2.3215 -4.937386 3.369593 
1 1 1  -25    6   22 o   43.342   1.7172   18.828   1.0439   20.303   2.3009   17.603   1.9108   44.869   2.5640   41.815   2.2848 3.054146 3.434307 
1 1 1  -25    6   23 o   16.808   3.2670   2.8169   0.9376   0.3348   2.0306   4.9459   1.7418   11.988   5.0255   21.629   4.1757 -9.640572 6.533925 
1 1 1  -25    6   24 o   78.545   1.4101   60.862   1.5384   76.809   3.5973   48.946   2.6880   87.339   2.0594   69.751   1.9269 17.58867 2.820259 
1 1 1  -25    6   25 o   29.971   2.1763   9.2643   0.8982   10.248   1.6558   8.0978   1.9630   31.809   2.6027   28.134   3.4887 3.675346 4.352612 
1 1 1  -25    6   26 o   24.774   2.8044   6.3061   0.9741   5.7139   1.7725   7.0287   2.1627   23.534   3.7659   26.015   4.1567 -2.480631 5.608897 
1 1 1  -25    6   27 o   13.619   3.5319   1.6177   0.8879   2.2764   1.9845   1.0844   1.6067   15.158   5.2996   12.080   4.6701 3.078047 7.063738 
1 1 1  -25    6   28 o   15.060   3.4152   2.3964   0.8256   2.6081   1.6497   2.1842   1.6527   15.574   4.8128   14.546   4.8467 1.028593 6.830303 
1 1 1  -25    6   29 o   17.898   3.5809   3.5633   0.9871   4.6449   1.8739   2.3593   2.0859   20.485   4.6752   15.312   5.4253 5.172894 7.161859 
1 1 1  -25    6   30 o   10.442   3.1776  -0.5723   0.8079   1.7633   2.2241  -1.9046   1.2687   14.299   5.5017   6.5849   3.1814 7.714492 6.355296 
1 1 1  -25    6   31 o   7.5061   2.5111  -1.9213   0.7429  -0.6666   1.2872  -3.6342   1.7572   8.0133   3.6468   6.9988   3.4530 1.014470 5.022208 
1 1 1  -25    6   32 o   35.028   2.5899   13.541   1.1967   16.788   2.2026   9.6768   2.6204   40.273   2.7346   29.784   4.3990 10.48884 5.179724 
1 1 1  -25    6   33 o   50.648   1.9229   26.822   1.3503   23.916   2.9061   29.344   2.5221   47.844   3.0371   53.452   2.3592 -5.608547 3.845742 
1 1 1  -25    6   34 f   14.535   3.7272   2.2006   1.0160   1.2472   1.9753   3.2102   2.0920   12.605   5.0827   16.465   5.4529 -3.860363 7.454380 
1 1 1  -25    6   35 o   7.9135   2.6445  -1.1671   0.7132  -0.8632   1.1305  -1.6865   1.9323   7.0466   3.2847   8.7805   4.1454 -1.733816 5.289022 
1 1 1  -25    6   36 o   30.840   3.1462   10.957   1.3102   12.402   2.5160   9.3880   2.7341   33.642   3.7393   28.038   5.0608 5.603840 6.292359 
1 1 1  -25    6   37 o   12.527   3.4628  -0.1148   1.0843   4.0581   2.4177  -3.5082   1.9661   17.566   5.8619   7.4884   3.6881 10.07769 6.925628 
1 1 1  -25    6   38 o   29.150   3.2244   10.132   1.2845   8.1562   2.4422   12.325   2.7095   25.652   4.9365   32.647   4.1496 -6.995510 6.448892 
1 1 1  -25    7    1 o   97.917   1.6540   96.070   2.2894   98.918   4.5650   93.204   4.5926   99.377   2.2968   96.458   2.3806 2.918732 3.307995 
1 1 1  -25    7    2 o  164.557   2.7312   0.0000   0.0000  ?   ?   271.408   8.9887  ?   ?   164.557   2.7312      ?      ? 
1 1 1  -25    7    3 o  132.920   2.3273   0.0000   0.0000  ?   ?   176.969   6.1870  ?   ?   132.920   2.3273      ?      ? 
1 1 1  -25    7    4 o  144.816   1.7697  209.410   3.6132  189.198   6.8260  232.142   7.6769  137.419   2.4836  152.213   2.5218 -14.79408 3.539468 
1 1 1  -25    7    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    7    6 o  157.170   2.9143   0.0000   0.0000  ?   ?   247.710   9.1607  ?   ?   157.170   2.9143      ?      ? 
1 1 1  -25    7    7 o   58.068   3.4281   33.856   3.9813   33.856   3.9813  ?   ?    58.068   3.4281  ?   ?       ?      ? 
1 1 1  -25    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    7   10 o   56.512   1.9387   29.993   1.3603   39.515   4.1595   25.365   2.0214   62.705   3.3167   50.318   2.0086 12.38686 3.877496 
1 1 1  -25    7   11 o   87.084   1.7560   74.035   1.8897   83.021   5.5695   69.421   2.8600   90.909   3.0633   83.260   1.7175 7.648972 3.511909 
1 1 1  -25    7   12 o   94.367   1.7859   86.686   2.2289  102.319   5.9259   77.261   3.5727  100.929   2.9357   87.804   2.0345 13.12433 3.571741 
1 1 1  -25    7   13 o  133.668   1.7921  178.528   3.3703  207.434   7.2223  153.237   6.3191  143.773   2.5117  123.564   2.5570 20.20882 3.584263 
1 1 1  -25    7   14 f   96.826   1.5201   93.197   2.0643  111.087   4.5588   78.394   3.7724  105.240   2.1659   88.412   2.1334 16.82791 3.040185 
1 1 1  -25    7   15 f   99.201   1.5317   98.873   2.1443  106.417   4.2916   91.340   4.2854  103.001   2.0833   95.402   2.2460 7.598900 3.063412 
1 1 1  -25    7   16 o   58.533   1.4065   34.079   1.1529   38.028   2.5774   30.883   2.0859   61.567   2.0932   55.499   1.8792 6.067379 2.812964 
1 1 1  -25    7   17 o   40.489   1.4871   16.172   0.8350   19.108   1.9630   13.999   1.4531   43.621   2.2501   37.357   1.9448 6.264069 2.974109 
1 1 1  -25    7   18 o   59.433   1.4901   35.438   1.2515   36.836   2.5805   34.121   2.4299   60.568   2.1302   58.298   2.0841 2.270206 2.980144 
1 1 1  -25    7   19 o   39.226   1.5552   15.414   0.8599   16.537   1.8340   14.423   1.6189   40.561   2.2608   37.891   2.1363 2.670280 3.110450 
1 1 1  -25    7   20 o   65.567   1.3793   43.181   1.2787   44.013   2.5498   42.344   2.5651   66.204   1.9257   64.930   1.9753 1.273735 2.758623 
1 1 1  -25    7   21 o   39.898   1.8270   16.133   1.0222   17.808   1.9907   14.365   2.1012   42.064   2.3662   37.732   2.7844 4.331951 3.654015 
1 1 1  -25    7   22 o   57.911   1.3621   33.605   1.1085   32.256   2.0582   35.181   2.4023   56.671   1.8160   59.152   2.0306 -2.481155 2.724175 
1 1 1  -25    7   23 o   73.027   1.4083   54.078   1.4375   61.225   2.8017   46.547   2.9522   78.063   1.7945   67.991   2.1710 10.07143 2.816648 
1 1 1  -25    7   24 o   40.252   1.8570   16.666   1.0104   14.675   2.3286   18.192   1.7848   38.009   3.0632   42.495   2.1000 -4.486237 3.713949 
1 1 1  -25    7   25 o   68.132   1.6576   47.005   1.5924   44.013   3.2379   49.902   3.1334   65.959   2.4545   70.304   2.2285 -4.345390 3.315194 
1 1 1  -25    7   26 o   30.259   2.3484   9.1371   0.9614   5.6371   1.6435   14.070   2.3163   23.417   3.5093   37.101   3.1216 -13.68380 4.696773 
1 1 1  -25    7   27 o   32.891   2.2125   11.156   0.9965   11.529   1.7633   10.672   2.2917   33.651   2.6201   32.132   3.5660 1.518242 4.425082 
1 1 1  -25    7   28 o   15.063   3.5055   2.3431   0.8698   1.8463   2.0490   2.7095   1.5114   14.340   5.3407   15.787   4.5421 -1.447133 7.010943 
1 1 1  -25    7   29 o   26.684   2.9429   7.6488   1.0402   4.6356   1.9046   11.274   2.2917   20.430   4.7477   32.938   3.4788 -12.50853 5.885787 
1 1 1  -25    7   30 o   21.382   3.1370   5.1957   0.9395   2.8723   1.9507   7.3544   1.8125   16.199   5.2655   26.566   3.4113 -10.36710 6.273929 
1 1 1  -25    7   31 o   39.506   2.0484   16.199   1.1159   16.497   1.9937   15.821   2.5344   40.097   2.4861   38.915   3.2563 1.181835 4.096862 
1 1 1  -25    7   32 o   31.951   2.2932   10.710   1.0296   10.906   2.2118   10.540   1.9261   32.127   3.4423   31.776   3.0308 0.3511467 4.586471 
1 1 1  -25    7   33 o   17.199   3.3096   3.3934   0.8784   4.7401   1.7019   1.9569   1.8155   20.540   4.2833   13.858   5.0463 6.681540 6.619117 
1 1 1  -25    7   34 o   10.617   3.1243  -0.2609   0.9001   1.7449   1.7019  -2.5129   1.9108   13.132   4.8719   8.1022   3.9126 5.029663 6.248565 
1 1 1  -25    7   35 o   28.624   3.4464   10.233   1.3558   2.9245   2.5344   18.641   2.9153   15.796   5.9283   41.452   3.5165 -25.65698 6.892775 
1 1 1  -25    7   36 o   19.161   3.8979   4.1928   1.3395   0.4055   2.5006   8.5617   2.8846   12.171   5.3455   26.151   5.6746 -13.98004 7.795861 
1 1 1  -25    7   37 o   25.649   3.1659   7.6117   1.1009   6.9120   1.9446   8.5248   2.5375   24.818   3.9176   26.480   4.9743 -1.662361 6.331822 
1 1 1  -25    8    1 o   42.931   2.5059   18.222   1.4956   23.842   3.4161   13.845   2.6604   48.730   3.5051   37.132   3.5823 11.59858 5.011820 
1 1 1  -25    8    2 o   49.626   2.0124   24.712   1.4107   23.697   2.8508   25.706   2.7924   48.613   2.9322   50.640   2.7572 -2.026882 4.024868 
1 1 1  -25    8    3 o   79.350   1.9245   62.998   2.1499   65.203   4.5957   61.059   4.0397   80.643   2.8494   78.056   2.5877 2.587013 3.849037 
1 1 1  -25    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    8    5 o  139.118   2.7978   0.0000   0.0000  ?   ?   194.043   7.7844  ?   ?   139.118   2.7978      ?      ? 
1 1 1  -25    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    8   10 o  113.335   2.1262  127.505   3.2786  138.360   8.0026  119.971   5.5542  117.305   3.4110  109.365   2.5393 7.939827 4.252410 
1 1 1  -25    8   11 o  110.132   2.0446  116.994   2.6514  136.160   8.4756  108.270   3.8584  116.302   3.6438  103.963   1.8557 12.33862 4.089125 
1 1 1  -25    8   12 o  107.801   1.8473  110.438   2.3817  136.194   7.5725   98.620   3.4744  116.375   3.2535   99.227   1.7507 17.14839 3.694614 
1 1 1  -25    8   13 o  139.147   1.7945  190.081   3.4279  226.277   8.3497  164.871   5.8153  150.085   2.7816  128.209   2.2679 21.87625 3.588997 
1 1 1  -25    8   14 f  104.655   1.5229  109.826   2.2513  118.164   4.6111  101.870   4.3991  108.539   2.1241  100.770   2.1827 7.769295 3.045711 
1 1 1  -25    8   15 o  159.035   1.8984  251.695   4.2265  288.236   9.4925  222.367   7.6186  169.299   2.8035  148.770   2.5605 20.52863 3.796786 
1 1 1  -25    8   16 o   15.292   3.0925   2.3486   0.7591   3.5942   1.4807   1.0383   1.5575   18.480   4.1135   12.105   4.6189 6.375108 6.185091 
1 1 1  -25    8   17 o   96.607   1.5129   93.157   2.0562  104.844   4.4636   83.174   3.8123  102.185   2.1841   91.029   2.0940 11.15569 3.025761 
1 1 1  -25    8   18 o  109.951   1.5803  121.139   2.4515  131.104   5.1763  112.174   4.6571  114.228   2.2658  105.674   2.2036 8.554222 3.160603 
1 1 1  -25    8   19 o   49.716   1.5378   24.795   1.0766   28.524   2.2610   21.406   2.0552   53.283   2.1217   46.148   2.2267 7.135391 3.075673 
1 1 1  -25    8   20 o   65.483   1.4348   42.835   1.3052   45.337   2.9798   40.885   2.3224   67.145   2.2190   63.821   1.8195 3.323112 2.869551 
1 1 1  -25    8   21 o  104.515   1.4970  109.820   2.2117  114.712   4.4636  105.016   4.3837  106.829   2.0891  102.201   2.1447 4.628242 2.994000 
1 1 1  -25    8   22 o   49.919   1.5835   24.969   1.1112   29.381   2.3900   21.135   2.0767   54.024   2.2120   45.813   2.2664 8.210953 3.166963 
1 1 1  -25    8   23 o   80.907   1.5858   65.939   1.8126   66.371   3.7294   65.532   3.5267   81.149   2.2979   80.664   2.1860 0.4843369 3.171571 
1 1 1  -25    8   24 o   93.808   1.6502   88.866   2.1874   87.435   4.4513   90.249   4.3008   93.043   2.3921   94.574   2.2738 -1.530502 3.300322 
1 1 1  -25    8   25 f   49.421   1.6884   24.705   1.1796   23.790   2.3470   25.630   2.3716   48.493   2.4199   50.349   2.3551 -1.855850 3.376785 
1 1 1  -25    8   26 o   47.295   1.8612   22.903   1.1979   21.568   2.7863   23.909   2.1012   45.955   3.0315   48.635   2.1602 -2.679653 3.722454 
1 1 1  -25    8   27 o   81.375   1.5287   67.289   1.7491   62.580   3.6188   71.694   3.3853   78.540   2.3038   84.209   2.0101 -5.668945 3.057424 
1 1 1  -25    8   28 o   26.301   2.7629   7.2074   1.0188   6.9949   1.8801   7.4588   2.2241   25.958   3.6214   26.644   4.1737 -0.6867371 5.525790 
1 1 1  -25    8   29 o   29.623   2.5006   9.1395   1.0421   9.0747   2.2057   9.1976   1.9753   29.452   3.7446   29.793   3.3150 -0.3412590 5.001105 
1 1 1  -25    8   30 o   48.717   1.9548   24.302   1.3414   22.195   2.5098   26.720   2.8815   46.490   2.6993   50.945   2.8281 -4.454262 3.909521 
1 1 1  -25    8   31 o   19.590   3.5927   4.4616   1.0224   3.4007   2.2456   5.3483   1.8770   17.278   5.6495   21.901   4.4400 -4.622833 7.185431 
1 1 1  -25    8   32 o   31.939   2.2141   10.646   0.9914   11.191   2.1750   10.190   1.8217   32.590   3.3369   31.289   2.9111 1.301281 4.428263 
1 1 1  -25    8   33 o   42.346   2.2110   18.934   1.3091   20.364   2.4914   17.351   2.7587   44.232   2.8163   40.460   3.4091 3.771744 4.421911 
1 1 1  -25    8   34 o   24.053   3.8701   6.9877   1.2913   8.6446   2.7556   5.5265   2.4299   26.933   5.3046   21.174   5.6367 5.758713 7.740230 
1 1 1  -25    8   35 o   13.722   3.7928   1.8194   1.0953   1.0230   2.3992   2.4883   2.0152   12.739   5.4071   14.706   5.3204 -1.967032 7.585695 
1 1 1  -25    8   36 o   27.143   2.8426   8.1453   1.0145   4.8384   1.7695   12.589   2.3777   20.272   4.4838   34.015   3.4951 -13.74306 5.685119 
1 1 1  -25    8   37 o   12.254   3.4316   1.3621   0.8801   0.8079   1.6097   2.0306   1.9415   10.917   4.5190   13.591   5.1654 -2.673358 6.863119 
1 1 1  -25    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    9    2 f   78.287   2.6614   60.244   2.8657   51.941   4.8783   72.066   6.9458   71.928   3.3911   84.646   4.1028 -12.71853 5.322867 
1 1 1  -25    9    3 o  160.684   2.5145  263.394   5.5703  221.678   11.944  299.852   10.439  148.476   4.0222  172.891   3.0188 -24.41534 5.029047 
1 1 1  -25    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25    9    8 o   33.932   1.9896   11.565   0.9521   10.380   1.8739   12.789   1.9354   32.159   2.9135   35.705   2.7102 -3.545197 3.979170 
1 1 1  -25    9    9 o   28.172   2.4066   7.9989   0.9431   5.9996   1.7848   10.239   1.9999   24.419   3.6546   31.926   3.1320 -7.507252 4.813118 
1 1 1  -25    9   10 o   31.183   2.3704   9.8719   0.7941   9.5508   2.7034   10.005   1.1244   30.759   4.3944   31.607   1.7786 -0.8478489 4.740713 
1 1 1  -25    9   11 o   39.938   2.1503   15.043   0.9988   18.933   3.3208   13.369   1.4285   43.348   3.8305   36.528   1.9553 6.819725 4.300653 
1 1 1  -25    9   12 o  100.140   1.8712   93.044   2.3318  129.285   7.1946   75.666   3.4499  113.388   3.1726   86.892   1.9851 26.49654 3.742449 
1 1 1  -25    9   13 o  116.356   1.5063  134.744   2.4587  150.841   5.4467  121.497   4.4820  122.629   2.2208  110.084   2.0357 12.54527 3.012661 
1 1 1  -25    9   14 o   71.157   1.3444   50.768   1.3519   50.461   2.7617   51.063   2.6481   70.942   1.9465   71.373   1.8551 -0.4306030 2.688885 
1 1 1  -25    9   15 o   59.485   1.4145   35.101   1.1607   38.511   2.7371   32.591   2.0152   61.947   2.2093   57.024   1.7670 4.923283 2.828999 
1 1 1  -25    9   16 f   48.613   1.5153   23.478   1.0305   26.782   2.3224   20.844   1.8524   51.647   2.2484   45.579   2.0321 6.067230 3.030598 
1 1 1  -25    9   17 o   34.686   1.8839   12.144   0.9193   13.664   1.8493   10.641   1.8278   36.863   2.5084   32.508   2.8114 4.354988 3.767735 
1 1 1  -25    9   18 o   66.791   1.4853   44.829   1.3996   40.446   2.7494   49.373   2.8508   63.455   2.1665   70.127   2.0326 -6.672783 2.970694 
1 1 1  -25    9   19 o   63.278   1.4722   39.893   1.2824   42.728   3.0228   37.804   2.2272   65.179   2.3189   61.377   1.8144 3.802502 2.944340 
1 1 1  -25    9   20 o   70.590   1.5741   50.048   1.5605   51.050   3.3700   49.183   2.9061   71.222   2.3658   69.958   2.0770 1.264076 3.148200 
1 1 1  -25    9   21 o   25.792   2.2831   6.6451   0.8204   5.8061   1.4500   7.7384   1.8893   23.962   3.0255   27.622   3.4199 -3.659225 4.566143 
1 1 1  -25    9   22 o   40.493   1.8298   16.312   1.0151   18.220   2.4515   14.964   1.7326   42.438   2.8882   38.547   2.2474 3.891209 3.659601 
1 1 1  -25    9   23 o   65.785   1.5649   43.738   1.3930   42.790   3.3331   44.418   2.3931   65.088   2.5605   66.482   1.7998 -1.394356 3.129758 
1 1 1  -25    9   24 o   38.428   1.6992   14.902   0.9089   15.117   2.0337   14.727   1.6435   38.640   2.6316   38.216   2.1503 0.4232140 3.398358 
1 1 1  -25    9   25 o   48.273   1.6783   23.738   1.1178   22.211   2.5006   24.972   2.0214   46.785   2.6725   49.761   2.0311 -2.976295 3.356688 
1 1 1  -25    9   26 o   49.116   1.7034   24.407   1.1775   23.624   2.2088   25.301   2.5221   48.307   2.2862   49.925   2.5259 -1.618378 3.406863 
1 1 1  -25    9   27 o   22.181   3.6750   5.4915   1.1411   4.3930   2.2610   6.6109   2.3040   19.806   5.5100   24.555   4.8644 -4.749468 7.349981 
1 1 1  -25    9   28 o   39.888   1.9065   16.363   1.0479   15.366   2.3531   17.163   1.8893   38.670   3.0426   41.106   2.2980 -2.436539 3.812947 
1 1 1  -25    9   29 f   46.965   1.9340   22.558   1.2560   22.180   2.2303   23.046   2.8754   46.650   2.3904   47.279   3.0409 -0.6282043 3.867955 
1 1 1  -25    9   30 o   31.708   2.7124   10.901   1.1614   7.9165   2.4269   13.640   2.2272   27.126   4.4734   36.290   3.0687 -9.163820 5.424747 
1 1 1  -25    9   31 o   15.663   3.6941   2.6402   0.9602   1.8831   1.7449   3.5666   2.1350   13.727   4.9522   17.599   5.4827 -3.871993 7.388106 
1 1 1  -25    9   32 o   23.822   3.0676   6.4993   0.9608   7.9073   1.7449   4.7739   2.1381   27.463   3.1769   20.181   5.2487 7.281902 6.135280 
1 1 1  -25    9   33 o   27.364   3.3110   8.5198   1.2288   6.4143   2.3992   10.730   2.5190   23.293   5.2722   31.435   4.0068 -8.141819 6.621969 
1 1 1  -25    9   34 o   35.978   2.0651   13.600   1.0487   12.359   2.0306   14.927   2.1688   34.254   2.9640   37.701   2.8764 -3.446827 4.130233 
1 1 1  -25    9   35 o   51.262   1.8998   27.883   1.3494   21.135   2.6388   34.944   2.7617   44.586   2.9593   57.938   2.3833 -13.35189 3.799679 
1 1 1  -25    9   36 o   12.934   3.8111   1.2509   1.1560   2.0644   2.4914   0.5468   2.1565   14.233   5.7211   11.636   5.0365 2.597553 7.622155 
1 1 1  -25    9   37 o   26.113   3.8170   8.4967   1.3552   6.7799   2.4607   10.601   3.0167   23.101   5.4146   29.124   5.3814 -6.023464 7.633940 
1 1 1  -25   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   10    7 o  151.315   2.5956   0.0000   0.0000  ?   ?   229.635   7.8551  ?   ?   151.315   2.5956      ?      ? 
1 1 1  -25   10    8 o   64.379   2.2021   41.540   2.8355   41.540   2.8355  ?   ?    64.379   2.2021  ?   ?       ?      ? 
1 1 1  -25   10    9 o   75.287   1.4507   56.661   1.5404   53.523   2.9184   60.168   3.2625   73.089   1.9965   77.485   2.1052 -4.395813 2.901353 
1 1 1  -25   10   10 o   82.542   1.8217   67.240   1.8138   71.888   5.4620   64.930   2.7156   84.563   3.2296   80.521   1.6863 4.041985 3.643305 
1 1 1  -25   10   11 o   22.057   3.4623   4.9476   0.8083   5.0196   3.0259   4.9213   1.1028   21.968   6.4615   22.147   2.4898 -0.1797543 6.924572 
1 1 1  -25   10   12 o   74.067   1.7677   54.520   1.5390   56.635   4.7647   53.511   2.2733   75.034   3.1750   73.099   1.5549 1.935028 3.535301 
1 1 1  -25   10   13 o  150.279   1.8301  225.666   3.8655  265.851   8.3374  190.931   7.2069  162.694   2.5623  137.865   2.6138 24.82956 3.660207 
1 1 1  -25   10   14 o   37.368   1.6527   13.932   0.8661   16.905   1.8831   11.400   1.6036   41.039   2.2943   33.696   2.3795 7.342785 3.305418 
1 1 1  -25   10   15 f   50.890   1.4050   25.737   1.0014   31.451   2.2149   21.022   1.8278   55.999   1.9776   45.781   1.9963 10.21815 2.810019 
1 1 1  -25   10   16 o  131.021   1.8111  166.141   3.1866  209.986   8.3220  138.934   5.1640  144.409   2.8814  117.634   2.1950 26.77499 3.622217 
1 1 1  -25   10   17 o   68.320   1.4967   46.636   1.4362   50.347   3.1427   43.512   2.6450   70.798   2.2195   65.843   2.0086 4.954514 2.993378 
1 1 1  -25   10   18 o  104.041   1.5299  108.554   2.2296  111.179   4.8814  106.346   4.1042  105.160   2.3209  102.921   1.9938 2.238884 3.059770 
1 1 1  -25   10   19 o   40.947   1.6165   16.982   0.9254   20.103   1.8647   13.907   1.8371   44.729   2.0845   37.166   2.4714 7.562603 3.233087 
1 1 1  -25   10   20 o   58.489   1.4280   33.773   1.1625   42.710   2.6819   26.935   2.0521   65.195   2.0568   51.783   1.9814 13.41222 2.855957 
1 1 1  -25   10   21 o   38.093   1.8974   14.625   1.0199   15.145   2.1412   14.153   1.9476   38.728   2.7644   37.459   2.5997 1.269241 3.794783 
1 1 1  -25   10   22 o   66.209   1.6534   44.136   1.5459   47.896   3.1949   40.612   2.9952   68.942   2.3171   63.475   2.3593 5.467182 3.306854 
1 1 1  -25   10   23 o   64.302   1.5574   41.706   1.4097   40.934   2.9645   42.406   2.6880   63.706   2.3267   64.898   2.0709 -1.192600 3.114842 
1 1 1  -25   10   24 o   47.632   1.7313   22.980   1.1632   24.247   2.2886   21.670   2.3654   48.993   2.3357   46.270   2.5561 2.723026 3.462524 
1 1 1  -25   10   25 o   13.698   3.6500   1.4487   0.9865   2.1105   1.7633   0.6083   2.2395   14.614   5.0062   12.783   5.3130 1.831216 7.300030 
1 1 1  -25   10   26 o   43.549   1.9234   19.736   1.0994   17.252   2.6849   21.458   1.8616   41.003   3.2740   46.094   2.0194 -5.090649 3.846714 
1 1 1  -25   10   27 o   94.487   1.6473   90.236   2.1832   85.269   4.0059   96.184   4.7985   91.729   2.1835   97.246   2.4672 -5.516441 3.294671 
1 1 1  -25   10   28 o   30.322   2.4236   9.5367   1.0053   9.6092   1.7603   9.4402   2.3439   30.613   2.8750   30.031   3.9025 0.5817242 4.847204 
1 1 1  -25   10   29 o   25.985   2.6957   6.9311   0.9629   8.3620   2.3378   5.9290   1.6374   28.096   4.1603   23.873   3.4293 4.222923 5.391482 
1 1 1  -25   10   30 o   40.465   2.2163   17.113   1.2360   17.965   2.2333   16.057   2.7679   41.805   2.6711   39.124   3.5373 2.680756 4.432536 
1 1 1  -25   10   31 o   16.847   4.0044   3.2010   1.1249   3.4130   2.3777   3.0106   2.1350   17.297   5.8133   16.397   5.5086 0.8998604 8.008718 
1 1 1  -25   10   32 o   12.580   3.4747   1.1719   0.8991   0.1628   2.4177   1.7695   1.4316   12.120   5.2901   13.040   4.5067 -0.9197044 6.949463 
1 1 1  -25   10   33 o   26.652   2.5314   7.7067   0.9298   6.5034   1.9784   8.7736   1.7541   24.414   4.0517   28.891   3.0358 -4.476826 5.062855 
1 1 1  -25   10   34 o   21.765   3.8085   5.8199   1.1795   4.7616   2.4883   6.7738   2.2426   19.464   5.8901   24.065   4.8296 -4.600300 7.616997 
1 1 1  -25   10   35 f   22.367   3.9979   6.3506   1.2676   6.0395   2.5805   6.6509   2.4914   21.657   5.8285   23.076   5.4737 -1.419861 7.995796 
1 1 1  -25   10   36 o   38.016   2.2946   15.334   1.1613   14.110   1.9016   17.255   2.9829   36.620   2.5964   39.413   3.7842 -2.793262 4.589232 
1 1 1  -25   10   37 o   12.723   3.7173   1.0830   0.9526  -0.1628   1.4223   3.6096   2.8846   8.8913   3.9554   16.556   6.2950 -7.664331 7.434517 
1 1 1  -25   11    1 o   63.674   3.0636   0.0000   0.0000  ?   ?    40.704   3.9014  ?   ?    63.674   3.0636      ?      ? 
1 1 1  -25   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   11    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   11    4 f  159.928   3.7995  257.320   12.153  257.320   12.153  ?   ?   159.928   3.7995  ?   ?       ?      ? 
1 1 1  -25   11    5 o   38.155   2.0467   15.306   1.0126   11.443   2.3839   18.159   1.7603   33.737   3.5330   42.574   2.0673 -8.836575 4.093400 
1 1 1  -25   11    6 o   57.911   1.4396   33.507   1.1758   31.371   2.2241   35.902   2.4945   55.961   1.9872   59.861   2.0836 -3.899925 2.879285 
1 1 1  -25   11    7 o   43.095   1.4620   18.604   0.8896   16.991   1.7357   20.300   1.8248   41.178   2.1075   45.012   2.0270 -3.834377 2.924094 
1 1 1  -25   11    8 o   80.391   1.3923   64.796   1.5794   58.890   3.1119   70.883   3.2072   76.663   2.0296   84.118   1.9063 -7.454697 2.784507 
1 1 1  -25   11    9 o   41.758   2.2187   17.288   0.9545   18.057   3.5051   17.000   1.3117   42.311   4.1422   41.205   1.5917 1.105515 4.437453 
1 1 1  -25   11   10 o   69.102   1.7636   42.669   1.3738   62.997   4.9705   34.904   1.8985   79.165   3.1393   59.039   1.6078 20.12560 3.527107 
1 1 1  -25   11   11 o   22.079   3.5191   4.6082   0.9022   6.8106   3.0505   3.6833   1.2810   25.334   6.0874   18.824   3.5329 6.509811 7.038297 
1 1 1  -25   11   12 o  149.154   2.3345  213.947   4.3389  260.441   12.915  190.424   6.5341  160.559   4.0218  137.748   2.3718 22.81073 4.669052 
1 1 1  -25   11   13 o   73.371   1.3826   53.667   1.4267   59.747   3.1058   48.501   2.6388   77.187   2.0119   69.555   1.8969 7.632248 2.765131 
1 1 1  -25   11   14 o   58.489   1.4611   34.114   1.1967   36.815   2.6604   31.906   2.1750   60.569   2.1961   56.409   1.9279 4.160091 2.922262 
1 1 1  -25   11   15 o   94.926   1.4240   90.335   1.9042   91.641   4.0305   89.165   3.6096   95.562   2.1088   94.291   1.9141 1.270782 2.847952 
1 1 1  -25   11   16 o   66.437   1.4052   43.989   1.3039   47.607   2.9338   41.094   2.3470   68.862   2.1302   64.011   1.8333 4.850693 2.810436 
1 1 1  -25   11   17 o   57.926   1.4618   31.761   1.1244   44.529   3.0659   24.367   1.7756   66.564   2.3029   49.288   1.8013 17.27636 2.923693 
1 1 1  -25   11   18 o   37.709   1.9150   14.296   0.9993   14.598   2.2856   14.061   1.7756   38.030   3.0050   37.388   2.3746 0.6415482 3.829947 
1 1 1  -25   11   19 o   33.896   1.8542   11.583   0.8876   10.737   1.7510   12.454   1.8002   32.634   2.6829   35.159   2.5600 -2.525761 3.708323 
1 1 1  -25   11   20 o   57.836   1.5567   33.771   1.2567   32.145   2.7218   35.165   2.3347   56.506   2.4084   59.166   1.9730 -2.659916 3.113387 
1 1 1  -25   11   21 o   48.595   1.7952   24.075   1.2001   21.771   2.6726   25.952   2.1780   46.403   2.8798   50.787   2.1443 -4.384407 3.590440 
1 1 1  -25   11   22 o   57.704   1.5267   33.328   1.2390   37.269   2.6972   29.980   2.2917   60.830   2.2170   54.577   2.0995 6.252331 3.053371 
1 1 1  -25   11   23 o   49.536   1.5996   24.751   1.1205   25.043   2.2333   24.456   2.2487   49.834   2.2408   49.238   2.2835 0.5951576 3.199292 
1 1 1  -25   11   24 o   83.451   1.5366   70.245   1.8094   63.326   3.5174   77.574   3.7263   79.204   2.2205   87.698   2.1245 -8.493256 3.073143 
1 1 1  -25   11   25 o   87.658   1.6633   77.926   2.0520   75.252   4.2916   80.376   3.9322   86.149   2.4908   89.167   2.2049 -3.017532 3.326532 
1 1 1  -25   11   26 o   60.129   1.6092   36.537   1.3641   32.419   2.5928   41.109   2.8785   56.558   2.2921   63.701   2.2594 -7.143311 3.218473 
1 1 1  -25   11   27 o   20.708   3.6579   4.7696   1.0706   5.4436   2.2241   4.1441   2.0644   22.129   5.1224   19.287   5.2232 2.842606 7.315842 
1 1 1  -25   11   28 f   21.648   3.2517   4.9446   0.9359   7.0963   2.3593   3.5297   1.5514   25.381   4.8219   17.916   4.3639 7.465664 6.503458 
1 1 1  -25   11   29 o   34.185   2.2592   12.481   1.0331   14.847   1.8831   9.6061   2.2886   38.126   2.4696   30.244   3.7837 7.882452 4.518322 
1 1 1  -25   11   30 o   63.633   1.7283   41.497   1.5506   36.984   3.0351   46.212   3.1703   60.041   2.5276   67.225   2.3580 -7.184311 3.456684 
1 1 1  -25   11   31 o   40.013   2.0541   16.411   1.1349   18.435   2.6788   14.924   1.9692   41.972   3.1912   38.054   2.5873 3.917393 4.108244 
1 1 1  -25   11   32 o   25.459   2.9123   7.1084   1.0073   7.4465   1.8739   6.7154   2.1780   26.515   3.5337   24.404   4.6302 2.111536 5.824580 
1 1 1  -25   11   33 o   14.808   3.9908   2.0275   1.1967   3.7233   2.6204   0.6021   2.2026   17.541   6.0939   12.074   5.1545 5.467240 7.981555 
1 1 1  -25   11   34 o   36.963   1.8983   14.304   0.9888   14.767   1.9139   13.809   2.0459   37.667   2.5405   36.259   2.8213 1.408398 3.796587 
1 1 1  -25   11   35 o   17.646   3.5955   3.7797   0.9746   2.6604   1.8954   4.9643   2.0060   15.040   5.1869   20.252   4.9806 -5.211346 7.190994 
1 1 1  -25   11   36 o   32.279   2.7277   11.543   1.2341   9.4802   2.2641   14.014   2.7126   29.107   3.8892   35.451   3.8258 -6.343735 5.455494 
1 1 1  -25   11   37 o   40.940   2.3717   18.475   1.3274   17.381   3.0198   19.332   2.3685   39.292   3.8427   42.588   2.7808 -3.295441 4.743322 
1 1 1  -25   12    1 o   70.928   1.9620   0.0000   0.0000  ?   ?    50.396   2.7832  ?   ?    70.928   1.9620      ?      ? 
1 1 1  -25   12    2 o   24.377   2.2556   5.9466   0.7735   6.3713   1.6742   5.5818   1.4377   25.179   3.3247   23.576   3.0490 1.602257 4.511131 
1 1 1  -25   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   12    4 o   13.344   3.3637   1.0291   0.9194  -0.8847   1.9139   2.7986   1.7695   10.136   4.5464   16.551   4.9587 -6.415108 6.727430 
1 1 1  -25   12    5 o  107.076   2.0513   0.0000   0.0000  ?   ?   114.877   4.3930  ?   ?   107.076   2.0513      ?      ? 
1 1 1  -25   12    6 o  106.065   1.5751  112.780   2.3614  117.971   4.7616  107.674   4.6848  108.490   2.1945  103.640   2.2601 4.850189 3.150237 
1 1 1  -25   12    7 o   68.031   1.4591   46.360   1.4032   45.208   2.7433   47.567   2.8723   67.168   2.0421   68.895   2.0846 -1.727432 2.918155 
1 1 1  -25   12    8 o   63.025   1.4347   39.754   1.2686   40.480   2.7525   39.134   2.3531   63.548   2.1657   62.501   1.8825 1.046951 2.869489 
1 1 1  -25   12    9 o   58.551   2.0192   31.043   1.2432   42.848   4.8292   26.951   1.6742   65.223   3.7020   51.878   1.6136 13.34483 4.038424 
1 1 1  -25   12   10 o   58.664   1.6959   33.796   1.1800   36.720   3.6587   32.403   1.7418   60.442   3.0267   56.887   1.5310 3.555286 3.391829 
1 1 1  -25   12   11 f   61.747   1.9392   32.529   1.2183   52.648   5.1333   26.269   1.5974   72.279   3.5511   51.215   1.5596 21.06408 3.878426 
1 1 1  -25   12   12 o   44.612   1.7482   20.964   0.9652   16.610   2.5221   23.664   1.5636   40.622   3.1043   48.602   1.6086 -7.979988 3.496362 
1 1 1  -25   12   13 o   35.394   1.5884   12.639   0.7888   11.357   1.6251   13.849   1.5329   33.630   2.4161   37.157   2.0628 -3.526909 3.176888 
1 1 1  -25   12   14 f   61.946   1.3893   38.501   1.2117   38.203   2.5559   38.769   2.3040   61.709   2.0709   62.184   1.8526 -0.4748917 2.778624 
1 1 1  -25   12   15 o   90.883   1.3867   81.669   1.7580   97.441   4.0305   69.467   3.1181   98.540   2.0451   83.225   1.8733 15.31515 2.773358 
1 1 1  -25   12   16 f  141.484   1.7863  198.041   3.4580  223.915   8.4081  179.967   5.8737  149.105   2.8195  133.862   2.1939 15.24319 3.572522 
1 1 1  -25   12   17 o   45.987   1.5360   21.235   0.9941   21.424   2.1135   21.068   1.8770   46.168   2.2890   45.806   2.0489 0.3623734 3.071992 
1 1 1  -25   12   18 o   37.529   1.7486   14.059   0.9191   17.228   2.0244   11.425   1.6835   41.372   2.4467   33.686   2.4987 7.685520 3.497103 
1 1 1  -25   12   19 o   64.982   1.5569   42.265   1.4190   45.106   3.1212   39.896   2.6020   66.954   2.3308   63.010   2.0647 3.943596 3.113824 
1 1 1  -25   12   20 o   87.914   1.4353   76.719   1.7615   88.968   4.0182   67.157   3.1365   94.062   2.1359   81.766   1.9180 12.29554 2.870676 
1 1 1  -25   12   21 o   33.059   2.3026   11.450   1.0220   8.6845   2.2395   13.772   1.8801   29.173   3.8384   36.945   2.5444 -7.772043 4.605116 
1 1 1  -25   12   22 o   58.283   1.4677   34.568   1.1818   30.827   2.5835   37.721   2.1780   55.294   2.3362   61.271   1.7774 -5.976654 2.935446 
1 1 1  -25   12   23 o   10.652   3.0383   0.1707   0.7761  -1.2564   1.7265   1.3363   1.4100   8.9797   4.1367   12.324   4.4512 -3.344651 6.076664 
1 1 1  -25   12   24 o   7.9037   2.5871  -1.7102   0.6505   0.2765   1.6466  -3.0075   1.0752   10.779   4.5223   5.0285   2.5143 5.750269 5.174271 
1 1 1  -25   12   25 o   43.014   1.8011   18.709   1.0709   18.205   1.8924   19.366   2.4668   42.424   2.2303   43.605   2.8286 -1.181438 3.602114 
1 1 1  -25   12   26 o   58.906   1.8170   35.217   1.5091   32.910   2.8477   37.816   3.2102   56.887   2.5030   60.925   2.6346 -4.038074 3.633989 
1 1 1  -25   12   27 o   63.445   1.4696   40.799   1.3163   43.398   2.6266   38.188   2.6388   65.499   2.0050   61.390   2.1493 4.109703 2.939292 
1 1 1  -25   12   28 o   20.104   3.0774   4.6676   0.9474   7.5725   1.7357   1.1766   2.0859   27.070   3.2059   13.138   5.2540 13.93131 6.154856 
1 1 1  -25   12   29 o   66.189   1.6663   44.408   1.5241   47.002   3.5359   42.443   2.6788   67.729   2.6103   64.648   2.0718 3.080231 3.332587 
1 1 1  -25   12   30 o   88.723   1.8190   80.917   2.2816   82.081   4.5251   79.734   4.6019   89.405   2.5307   88.041   2.6135 1.364113 3.637927 
1 1 1  -25   12   31 f   15.534   3.0058   2.0191   0.9142   5.5173   1.8708  -1.3240   1.7879   22.207   4.3679   8.8610   4.1305 13.34589 6.011673 
1 1 1  -25   12   32 o   26.181   2.7889   7.1481   0.9631   8.5524   2.5651   6.3037   1.5421   27.839   4.6070   24.523   3.1443 3.316259 5.577718 
1 1 1  -25   12   33 o   49.825   1.8058   25.919   1.2545   24.026   2.6911   27.571   2.3501   47.919   2.8079   51.730   2.2715 -3.810871 3.611647 
1 1 1  -25   12   34 o   22.936   3.8153   6.4635   1.2144   6.2177   2.5835   6.6816   2.2917   22.209   5.7666   23.663   4.9973 -1.454567 7.630593 
1 1 1  -25   12   35 o   12.404   3.5735   0.5099   1.0731   2.9706   2.3716  -1.5237   1.9599   15.825   5.7671   8.9828   4.2216 6.842049 7.147069 
1 1 1  -25   12   36 o   32.105   3.2248   11.961   1.4592   10.697   2.7525   13.388   3.1058   30.328   4.5379   33.882   4.5833 -3.553469 6.449697 
1 1 1  -25   12   37 f   12.199   3.5282   0.8309   1.0710   2.5467   2.0152  -1.1151   2.2856   14.466   5.3118   9.9313   4.6452 4.534705 7.056446 
1 1 1  -25   13    1 o   72.021   1.4057   51.742   1.4199   55.023   3.1212   49.005   2.6051   74.097   2.1061   69.944   1.8622 4.153008 2.811347 
1 1 1  -25   13    2 o   62.357   1.4141   38.962   1.2456   38.839   2.5590   39.079   2.4269   62.258   2.0551   62.456   1.9429 -0.1985092 2.828135 
1 1 1  -25   13    3 o   29.197   2.0396   8.5237   0.8372   8.0118   1.5514   9.1238   1.8186   28.254   2.7454   30.140   3.0170 -1.885830 4.079159 
1 1 1  -25   13    4 o  230.065   3.5425   0.0000   0.0000  ?   ?   532.525   16.300  ?   ?   230.065   3.5425      ?      ? 
1 1 1  -25   13    5 o   34.120   1.8925   11.683   0.9131   11.661   1.8432   11.704   1.8094   34.087   2.7036   34.153   2.6490 -0.6525040E-01 3.785086 
1 1 1  -25   13    6 o   87.165   1.9983   0.0000   0.0000  ?   ?    76.130   3.4836  ?   ?    87.165   1.9983      ?      ? 
1 1 1  -25   13    7 o   52.172   1.5294   27.213   1.1256   25.335   2.1350   29.307   2.3808   50.275   2.1233   54.068   2.2017 -3.793053 3.058737 
1 1 1  -25   13    8 o  184.938   2.9900  343.649   11.059  343.649   11.059  ?   ?   184.938   2.9900  ?   ?       ?      ? 
1 1 1  -25   13    9 f  103.214   1.8329  106.014   2.4529  110.801   6.5372  103.139   3.9260  104.977   3.1136  101.451   1.9349 3.525993 3.665882 
1 1 1  -25   13   10 o   36.766   1.8544   13.443   0.8346   14.005   2.4392   13.151   1.2687   37.302   3.2695   36.231   1.7509 1.071457 3.708784 
1 1 1  -25   13   11 o   36.288   1.9578   12.025   0.8989   18.423   2.7464   8.9119   1.3363   42.774   3.2103   29.803   2.2420 12.97154 3.915675 
1 1 1  -25   13   12 o   52.891   2.1499   29.010   1.1840   26.238   4.0980   30.136   1.6650   50.931   4.0231   54.852   1.5177 -3.920490 4.299888 
1 1 1  -25   13   13 o   51.112   1.3665   25.327   0.9241   30.474   2.4668   22.244   1.4776   55.102   2.2384   47.121   1.5679 7.980633 2.732911 
1 1 1  -25   13   14 o   64.724   1.4292   40.509   1.2588   52.777   3.1887   32.508   2.0797   72.507   2.1989   56.940   1.8263 15.56779 2.858394 
1 1 1  -25   13   15 f   52.380   1.4538   26.896   1.0366   31.706   2.5805   23.667   1.7326   56.179   2.2967   48.581   1.7832 7.597931 2.907662 
1 1 1  -25   13   16 o   71.630   1.4326   51.228   1.4308   54.353   3.2256   48.737   2.5713   73.559   2.1925   69.701   1.8445 3.857918 2.865186 
1 1 1  -25   13   17 o   86.171   1.4966   72.742   1.7685   88.486   4.3377   61.904   2.9860   93.809   2.3120   78.533   1.9011 15.27626 2.993207 
1 1 1  -25   13   18 o   48.345   1.4790   23.492   1.0100   23.335   2.0736   23.642   1.9692   48.180   2.1519   48.510   2.0296 -0.3300476 2.958052 
1 1 1  -25   13   19 o   89.614   1.5384   80.745   1.9459   80.735   4.0366   80.754   3.7571   89.592   2.2528   89.637   2.0957 -0.4524994E-01 3.076855 
1 1 1  -25   13   20 o   50.836   1.5986   25.958   1.1471   27.992   2.4084   24.109   2.1903   52.730   2.2838   48.943   2.2377 3.787197 3.197297 
1 1 1  -25   13   21 o   27.349   2.2425   7.4810   0.8418   5.0196   1.4899   10.678   1.9354   22.226   3.3517   32.471   2.9801 -10.24525 4.484964 
1 1 1  -25   13   22 o   59.582   1.5810   35.725   1.3269   36.873   2.8232   34.707   2.5037   60.462   2.3347   58.701   2.1326 1.760735 3.162031 
1 1 1  -25   13   23 o   57.609   1.4957   33.431   1.2175   32.038   2.3562   34.919   2.5190   56.375   2.0898   58.844   2.1404 -2.469059 2.991442 
1 1 1  -25   13   24 o   14.073   3.5978   1.7690   0.9321   2.2364   1.7480   1.2349   1.9968   14.888   4.9843   13.258   5.1896 1.630499 7.195553 
1 1 1  -25   13   25 o   72.253   1.5849   52.334   1.5983   58.340   3.6280   47.604   2.8570   75.865   2.3911   68.642   2.0811 7.223396 3.169898 
1 1 1  -25   13   26 o   47.621   1.7240   23.062   1.1604   23.704   2.3071   22.413   2.3347   48.303   2.3881   46.939   2.4870 1.364105 3.447923 
1 1 1  -25   13   27 o   9.8883   3.0842  -0.6751   0.7879  -1.7080   1.2595   1.0506   2.1043   6.7618   3.2434   13.015   5.2469 -6.252964 6.168413 
1 1 1  -25   13   28 o   27.673   3.1643   8.6501   1.1343   4.9920   2.2856   12.254   2.2518   20.950   5.4164   34.396   3.2734 -13.44571 6.328692 
1 1 1  -25   13   29 o   20.460   3.6669   4.7100   1.0483   4.0335   1.8616   5.5818   2.3992   18.903   4.8889   22.018   5.4666 -3.115784 7.333842 
1 1 1  -25   13   30 o   17.368   3.4845   3.4458   0.9077   2.8232   2.0275   3.9506   1.6435   15.981   5.3681   18.755   4.4440 -2.773695 6.968963 
1 1 1  -25   13   31 o   44.276   2.1362   20.382   1.3324   18.592   2.4945   22.435   2.8600   42.239   2.9528   46.312   3.0878 -4.073368 4.272377 
1 1 1  -25   13   32 f   47.442   2.2467   23.726   1.5011   24.988   2.9215   22.392   3.0874   48.877   2.9886   46.006   3.3554 2.870975 4.493357 
1 1 1  -25   13   33 o   28.435   3.3143   9.3576   1.2650   11.320   2.4730   7.3021   2.5897   32.258   3.8331   24.612   5.4079 7.646372 6.628551 
1 1 1  -25   13   34 o   12.685   3.2456   1.6106   0.7174   0.9738   1.1796   2.5989   1.8309   10.485   4.0142   14.886   5.1012 -4.400525 6.491282 
1 1 1  -25   13   35 o   32.480   2.4800   11.481   1.1230   8.9794   2.1535   14.208   2.3470   28.573   3.7684   36.386   3.2251 -7.813225 4.960030 
1 1 1  -25   13   36 f   29.776   2.6565   9.8408   1.1098   9.5478   2.0582   10.184   2.4084   29.503   3.4881   30.048   4.0076 -0.5449753 5.313002 
1 1 1  -25   14    1 o  145.084   2.7388   0.0000   0.0000  ?   ?   211.304   7.9473  ?   ?   145.084   2.7388      ?      ? 
1 1 1  -25   14    2 o  148.108   2.6446  220.139   7.8336  220.139   7.8336  ?   ?   148.108   2.6446  ?   ?       ?      ? 
1 1 1  -25   14    3 o  212.984   3.2749   0.0000   0.0000  ?   ?   456.096   13.950  ?   ?   212.984   3.2749      ?      ? 
1 1 1  -25   14    4 o   43.123   1.6084   18.614   0.9751   19.139   2.0982   18.159   1.8217   43.683   2.4016   42.563   2.1400 1.120178 3.216699 
1 1 1  -25   14    5 o   12.250   3.2559   1.0039   0.7789   1.8094   1.6957   0.3195   1.4408   14.110   4.9022   10.391   4.2863 3.718762 6.511787 
1 1 1  -25   14    6 f   56.286   1.4549   31.745   1.1579   32.370   2.3531   31.141   2.2794   56.830   2.0703   55.743   2.0446 1.087555 2.909758 
1 1 1  -25   14    7 o   27.361   2.1012   7.7205   0.7833   9.6676   1.5176   5.6433   1.6189   31.042   2.4444   23.680   3.4183 7.361923 4.202354 
1 1 1  -25   14    8 o   83.910   1.7322   68.784   1.8968   78.923   5.1364   62.847   3.0075   88.626   2.8978   79.194   1.8988 9.431480 3.464476 
1 1 1  -25   14    9 f   86.639   1.9930   73.638   1.8878   79.930   6.5188   71.074   2.6573   89.037   3.6607   84.241   1.5772 4.796394 3.986016 
1 1 1  -25   14   10 o   20.160   2.9227   4.0441   0.7494   5.3023   2.0644   3.3270   1.1766   22.441   4.7458   17.880   3.4125 4.560392 5.845312 
1 1 1  -25   14   11 o   58.251   1.8421   33.906   1.2748   34.661   3.8676   33.534   1.9016   58.649   3.2973   57.853   1.6434 0.7957497 3.684146 
1 1 1  -25   14   12 o   68.080   1.8731   45.100   1.4292   50.525   4.8261   42.818   2.0306   70.782   3.4091   65.378   1.5530 5.404388 3.746183 
1 1 1  -25   14   13 o   78.298   1.3465   59.682   1.4504   77.596   3.5389   47.241   2.4576   87.950   2.0119   68.647   1.7900 19.30322 2.692954 
1 1 1  -25   14   14 o   38.080   1.5935   14.427   0.8509   16.939   1.8893   12.368   1.5483   41.065   2.3004   35.095   2.2058 5.969273 3.187062 
1 1 1  -25   14   15 o   82.552   1.4342   66.145   1.6178   85.405   4.0427   53.296   2.6972   92.213   2.1921   72.891   1.8502 19.32260 2.868496 
1 1 1  -25   14   16 o   29.458   2.0725   9.0557   0.8103   13.044   1.6712   5.3023   1.5729   36.021   2.3197   22.894   3.4351 13.12667 4.144965 
1 1 1  -25   14   17 o   54.820   1.4175   30.204   1.0962   29.648   2.2702   30.723   2.1197   54.321   2.0896   55.318   1.9159 -0.9970551 2.834992 
1 1 1  -25   14   18 o   28.142   2.3036   8.0335   0.9106   7.7230   1.9231   8.3128   1.7295   27.600   3.4839   28.683   3.0149 -1.083824 4.607248 
1 1 1  -25   14   19 o   60.036   1.5168   36.223   1.2872   37.466   2.6388   35.039   2.5129   61.039   2.1616   59.034   2.1283 2.004990 3.033547 
1 1 1  -25   14   20 o   40.428   1.6299   16.473   0.9245   13.529   1.7725   19.682   1.9323   36.636   2.4191   44.221   2.1848 -7.585037 3.259705 
1 1 1  -25   14   21 o   20.946   2.8921   4.6653   0.8305   5.8061   1.6220   3.4683   1.7019   23.893   3.3944   17.999   4.6835 5.893648 5.784209 
1 1 1  -25   14   22 o   52.235   1.5861   27.764   1.1524   21.538   2.2641   34.219   2.3470   46.174   2.4517   58.297   2.0130 -12.12297 3.172179 
1 1 1  -25   14   23 o   58.759   1.5495   34.826   1.2781   35.113   2.7556   34.578   2.3839   58.948   2.3373   58.571   2.0350 0.3767929 3.099090 
1 1 1  -25   14   24 o   74.496   1.8153   56.360   1.8884   55.815   4.1411   56.817   3.4714   74.064   2.7956   74.928   2.3165 -0.8637314 3.630606 
1 1 1  -25   14   25 o   43.595   1.7941   19.236   1.0975   18.245   2.0183   20.416   2.4054   42.411   2.3794   44.778   2.6859 -2.366940 3.588259 
1 1 1  -25   14   26 o   26.009   2.1723   7.0544   0.7792   5.7600   1.6374   8.2299   1.4868   23.603   3.4685   28.415   2.6163 -4.811726 4.344591 
1 1 1  -25   14   27 o   63.598   1.6934   41.195   1.5163   46.959   3.1212   35.749   2.9491   67.972   2.2959   59.223   2.4898 8.749264 3.386808 
1 1 1  -25   14   28 o   62.118   1.5224   39.214   1.3362   36.935   2.6481   41.536   2.6972   60.275   2.1966   63.961   2.1085 -3.685902 3.044811 
1 1 1  -25   14   29 o   61.516   1.8476   38.850   1.6072   39.702   3.2563   38.019   3.1734   62.179   2.6185   60.853   2.6074 1.325779 3.695283 
1 1 1  -25   14   30 o   70.798   1.8354   51.215   1.8214   46.320   3.3085   57.210   4.0520   67.166   2.4630   74.431   2.7220 -7.264900 3.670871 
1 1 1  -25   14   31 o   11.455   3.4530   0.3097   0.8796   1.7664   2.4975  -0.4823   1.3578   14.435   5.7572   8.4750   3.8142 5.959885 6.906083 
1 1 1  -25   14   32 o   47.483   2.2900   23.830   1.5265   23.753   2.8570   23.919   3.2778   47.581   3.0022   47.385   3.4587 0.1960030 4.579917 
1 1 1  -25   14   33 o   37.225   2.3814   14.617   1.2384   12.187   2.2118   17.710   2.8140   33.825   3.2695   40.625   3.4633 -6.799870 4.762803 
1 1 1  -25   14   34 o   44.614   2.2642   21.430   1.4208   18.917   2.8293   23.965   2.8539   41.800   3.3843   47.428   3.0086 -5.628345 4.528314 
1 1 1  -25   14   35 o   13.989   3.7851   1.6530   1.0972  -0.2058   1.9139   4.1503   2.5713   10.180   4.5567   17.798   6.0453 -7.618155 7.570249 
1 1 1  -25   14   36 o   33.962   3.1321   13.756   1.3291   15.805   2.3132   10.989   3.1242   38.373   3.0141   29.552   5.4915 8.821440 6.264282 
1 1 1  -25   15    1 f   49.092   1.4279   24.307   0.9823   21.492   2.0214   26.969   1.9108   46.299   2.1829   51.884   1.8414 -5.584755 2.855876 
1 1 1  -25   15    2 o   18.803   2.8091   3.7117   0.7241   3.2502   1.4653   4.1626   1.4316   17.594   4.2136   20.011   3.7160 -2.417387 5.618114 
1 1 1  -25   15    3 o   51.819   1.4425   26.640   1.0474   22.383   1.9016   31.860   2.3316   47.259   2.0119   56.380   2.0678 -9.120773 2.885040 
1 1 1  -25   15    4 o   12.363   3.1916   1.1849   0.7449   0.5683   1.6282   1.7050   1.3732   11.401   4.6073   13.325   4.4178 -1.924512 6.383142 
1 1 1  -25   15    5 o  162.103   2.7602  263.878   8.9487  263.878   8.9487  ?   ?   162.103   2.7602  ?   ?       ?      ? 
1 1 1  -25   15    6 f  179.506   2.0900  322.203   5.2111  338.602   11.879  309.387   9.2836  183.466   3.2375  175.546   2.6442 7.920166 4.180100 
1 1 1  -25   15    7 o   53.338   1.4989   28.621   1.1225   27.006   2.3593   30.087   2.1412   51.887   2.2735   54.789   1.9540 -2.902065 2.997806 
1 1 1  -25   15    8 o  126.152   3.5541  160.420   8.9672  160.420   8.9672  ?   ?   126.152   3.5541  ?   ?       ?      ? 
1 1 1  -25   15    9 o   67.823   1.5937   44.743   1.3025   50.639   3.9967   41.893   1.9323   70.970   2.8157   64.676   1.4938 6.294609 3.187454 
1 1 1  -25   15   10 o   68.170   1.9058   45.250   1.3527   50.107   4.9920   43.444   1.8555   70.475   3.5417   65.866   1.4085 4.608528 3.811512 
1 1 1  -25   15   11 o   56.472   2.0665   30.511   1.2084   35.776   4.5650   28.616   1.6435   59.496   3.8364   53.448   1.5375 6.048527 4.132991 
1 1 1  -25   15   12 o   69.448   1.8540   47.147   1.3569   51.649   4.9183   45.432   1.8739   71.544   3.4372   67.353   1.3911 4.190720 3.708078 
1 1 1  -25   15   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   15   14 o   31.167   2.0247   9.8307   0.8415   9.5478   2.0736   10.024   1.4162   30.744   3.3724   31.590   2.2415 -0.8459644 4.049362 
1 1 1  -25   15   15 o   64.448   1.4176   41.219   1.2673   45.954   2.9460   37.644   2.2241   67.637   2.1778   61.259   1.8154 6.377899 2.835229 
1 1 1  -25   15   16 o   73.497   1.4521   53.039   1.4711   64.361   3.5482   45.020   2.5129   80.021   2.2170   66.974   1.8760 13.04645 2.904248 
1 1 1  -25   15   17 o   46.869   1.5351   21.983   1.0126   24.029   2.1903   20.223   1.8831   48.881   2.2405   44.858   2.0990 4.022621 3.070104 
1 1 1  -25   15   18 o   79.878   1.3756   63.990   1.5484   72.696   3.2379   56.012   2.9676   85.085   1.9027   74.672   1.9871 10.41321 2.751158 
1 1 1  -25   15   19 o  106.144   1.6041  113.311   2.4033  116.140   5.0196  110.712   4.6111  107.392   2.3371  104.895   2.1979 2.497528 3.208243 
1 1 1  -25   15   20 o   89.921   1.5594   81.540   1.9784   88.019   3.9598   75.070   3.9537   93.521   2.1171   86.322   2.2901 7.198921 3.118716 
1 1 1  -25   15   21 o   16.758   3.4273   2.9364   0.8685   3.8277   1.8493   2.1473   1.6374   18.866   4.8696   14.649   4.8241 4.216960 6.854544 
1 1 1  -25   15   22 o   18.144   3.6780   3.4789   0.9734   4.2516   2.2794   2.9030   1.6988   19.771   5.5429   16.517   4.8361 3.253452 7.356070 
1 1 1  -25   15   23 o   88.112   1.6072   78.427   1.9911   78.827   4.2516   78.075   3.7448   88.267   2.4084   87.956   2.1288 0.3104095 3.214346 
1 1 1  -25   15   24 o   60.899   1.5152   37.478   1.3042   37.245   2.5528   37.721   2.6665   60.718   2.1022   61.080   2.1828 -0.3626518 3.030478 
1 1 1  -25   15   25 o   54.505   1.6788   30.177   1.2912   29.712   2.6696   30.612   2.5006   54.065   2.4689   54.945   2.2756 -0.8799629 3.357606 
1 1 1  -25   15   26 o   49.267   1.7472   24.807   1.1953   23.624   2.6358   25.789   2.1873   48.089   2.7405   50.444   2.1680 -2.355358 3.494361 
1 1 1  -25   15   27 o   45.489   1.9063   20.792   1.2058   17.071   2.1135   25.734   2.8078   40.879   2.5851   50.099   2.8023 -9.219437 3.812550 
1 1 1  -25   15   28 o   48.668   1.9668   24.356   1.3242   24.180   2.9983   24.496   2.3716   48.352   3.1005   48.985   2.4207 -0.6331444 3.933579 
1 1 1  -25   15   29 o   11.585   3.1649   0.5563   0.8293   2.2241   1.6835  -1.0629   1.6343   14.459   4.8915   8.7109   4.0174 5.747659 6.329820 
1 1 1  -25   15   30 o   48.487   1.9643   24.397   1.3410   25.550   2.5958   23.166   2.7740   49.773   2.6077   47.201   2.9385 2.571877 3.928695 
1 1 1  -25   15   31 o   42.785   1.9780   18.860   1.1873   17.231   2.1688   20.831   2.6235   40.833   2.6558   44.738   2.9321 -3.905510 3.956007 
1 1 1  -25   15   32 o   17.657   3.7810   3.7247   1.0315   3.2072   2.4852   4.0919   1.7633   16.582   5.9173   18.731   4.7085 -2.149307 7.562001 
1 1 1  -25   15   33 o   11.885   3.3651  -0.4083   0.8856   3.8123   2.5252  -2.6880   1.3640   17.543   5.9908   6.2273   3.0669 11.31606 6.730262 
1 1 1  -25   15   34 o   29.223   2.5395   9.3154   1.0491   9.6154   2.1012   9.0163   2.0951   29.732   3.5337   28.715   3.6481 1.017183 5.078945 
1 1 1  -25   15   35 o   39.955   1.7778   16.780   1.0002   16.073   2.0736   17.440   1.9323   39.030   2.6564   40.879   2.3634 -1.848995 3.555590 
1 1 1  -25   15   36 o   33.643   2.5255   12.000   1.1418   15.959   2.9921   9.5570   1.8463   37.543   3.9850   29.744   3.1036 7.798683 5.050951 
1 1 1  -25   16    1 o  110.914   1.6107  122.783   2.5124  104.976   4.6909  143.318   5.4098  102.297   2.2928  119.532   2.2629 -17.23524 3.221445 
1 1 1  -25   16    2 o   27.906   2.0789   7.8733   0.8130   7.0810   1.6865   8.6108   1.5698   26.531   3.1784   29.282   2.6805 -2.751106 4.157790 
1 1 1  -25   16    3 o  130.993   1.7890  172.245   3.3000  172.130   6.9704  172.348   6.2669  130.925   2.6620  131.061   2.3908 -0.1357117 3.578012 
1 1 1  -25   16    4 f   19.255   2.9092   3.9501   0.8039   1.9169   1.6312   5.9259   1.5852   14.244   4.8150   24.266   3.2662 -10.02220 5.818302 
1 1 1  -25   16    5 o   71.881   1.4428   51.299   1.4527   62.343   3.2225   42.234   2.6450   78.857   2.0433   64.905   2.0376 13.95184 2.885600 
1 1 1  -25   16    6 o   58.578   1.4675   34.452   1.2076   33.715   2.5682   35.107   2.2794   57.975   2.2149   59.181   1.9258 -1.206806 2.935064 
1 1 1  -25   16    7 o   73.490   1.4768   54.138   1.5324   54.949   3.1826   53.385   2.9553   74.014   2.1500   72.966   2.0251 1.048065 2.953563 
1 1 1  -25   16    8 o   41.017   2.0908   15.717   0.9289   20.026   3.4007   14.097   1.2780   44.526   3.8188   37.509   1.7035 7.017433 4.181506 
1 1 1  -25   16    9 o  112.773   1.9799  126.652   2.6650  131.650   8.0732  124.189   3.9782  114.232   3.5337  111.313   1.7870 2.918724 3.959816 
1 1 1  -25   16   10 o   31.903   2.5193   9.0270   0.8484   13.480   3.3454   7.5141   1.1366   36.436   4.5908   27.369   2.0765 9.067266 5.038568 
1 1 1  -25   16   11 o   38.044   2.3846   14.121   0.9635   15.753   3.4744   13.495   1.3332   39.398   4.4095   36.689   1.8169 2.708038 4.769119 
1 1 1  -25   16   12 o   60.633   1.6588   36.720   1.2335   37.626   3.5758   36.243   1.8831   61.124   2.9250   60.142   1.5656 0.9823303 3.317674 
1 1 1  -25   16   13 o   79.554   1.3963   63.192   1.5252   65.756   3.5912   61.299   2.6511   80.915   2.2191   78.194   1.6952 2.720177 2.792529 
1 1 1  -25   16   14 o   33.779   2.0287   11.288   0.9256   12.727   2.3224   10.334   1.5391   35.498   3.2712   32.061   2.4003 3.437542 4.057334 
1 1 1  -25   16   15 o   86.258   1.4052   74.304   1.6624   77.485   3.9291   71.971   2.8815   87.803   2.2374   84.712   1.7008 3.091728 2.810480 
1 1 1  -25   16   16 o   62.486   1.3486   38.519   1.1580   44.277   2.7924   34.440   1.9784   66.378   2.1034   58.593   1.6882 7.784916 2.697134 
1 1 1  -25   16   17 o   28.740   2.3096   8.3857   0.8692   8.2452   2.2272   8.4756   1.4254   28.467   3.9119   29.013   2.4565 -0.5463963 4.619263 
1 1 1  -25   16   18 o   54.769   1.5033   29.832   1.1468   33.522   2.6296   26.978   2.0337   57.717   2.2780   51.820   1.9622 5.896984 3.006619 
1 1 1  -25   16   19 o   17.001   3.6308   2.9803   0.9247   3.5082   2.1842   2.5928   1.6036   18.243   5.5180   15.759   4.7204 2.484200 7.261568 
1 1 1  -25   16   20 o   37.740   2.0044   14.505   1.0346   13.759   2.3839   15.077   1.8278   36.810   3.2381   38.670   2.3634 -1.860558 4.008822 
1 1 1  -25   16   21 o   50.999   1.7287   26.273   1.2304   26.226   2.7126   26.312   2.2518   50.910   2.6641   51.088   2.2038 -0.1778755 3.457454 
1 1 1  -25   16   22 o   61.993   1.5984   38.757   1.3968   39.795   2.9522   37.826   2.6511   62.755   2.3521   61.231   2.1648 1.523804 3.196743 
1 1 1  -25   16   23 o   33.015   1.8345   11.021   0.8504   9.1177   1.5974   13.188   1.8186   29.964   2.6656   36.066   2.5212 -6.102028 3.669045 
1 1 1  -25   16   24 o   93.851   1.7243   89.156   2.2614   91.561   5.0043   87.174   4.1257   94.890   2.6369   92.812   2.2226 2.077660 3.448653 
1 1 1  -25   16   25 o   30.447   2.7055   10.049   1.0690   6.4420   2.1320   13.677   2.1443   24.350   4.5466   36.544   2.9338 -12.19350 5.411024 
1 1 1  -25   16   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   16   27 o   16.147   3.3530   2.8458   0.8596   3.7509   1.5237   1.6742   1.9722   18.492   4.2127   13.801   5.2176 4.690224 6.705952 
1 1 1  -25   16   28 o   43.398   1.7300   19.096   1.0336   20.469   2.4330   18.082   1.7971   44.629   2.7258   42.168   2.1309 2.461433 3.459915 
1 1 1  -25   16   29 o   88.529   1.7256   80.290   2.1583   85.506   4.4544   75.387   4.1871   91.317   2.4390   85.741   2.4417 5.575890 3.451199 
1 1 1  -25   16   30 o   46.889   2.0282   22.466   1.3212   17.096   2.3378   29.445   3.0382   40.545   2.8829   53.232   2.8537 -12.68660 4.056499 
1 1 1  -25   16   31 o   16.799   4.0034   3.1529   1.1469   4.4882   2.4822   2.0060   2.1320   19.281   5.8925   14.316   5.4211 4.965457 8.006842 
1 1 1  -25   16   32 f   73.891   1.8353   56.780   1.9160   56.359   3.9199   57.182   3.7478   73.546   2.6649   74.235   2.5243 -0.6888657 3.670660 
1 1 1  -25   16   33 o   46.779   2.1394   23.253   1.3950   22.699   3.0536   23.719   2.5682   45.992   3.3197   47.566   2.6996 -1.573822 4.278803 
1 1 1  -25   16   34 o   19.410   3.7337   4.6451   1.2201   1.6005   2.5897   7.3574   2.3071   13.838   5.7302   24.983   4.7881 -11.14449 7.467323 
1 1 1  -25   16   35 o   30.528   2.9081   10.528   1.2510   9.6553   2.3470   11.523   2.6788   29.269   4.0094   31.788   4.2135 -2.519306 5.816290 
1 1 1  -25   16   36 o   16.562   7.7742   0.0000   0.0000  ?   ?    2.3409   6.5925  ?   ?    16.562   7.7742      ?      ? 
1 1 1  -25   17    1 o   20.674   2.7189   4.4700   0.7644   3.6280   1.6128   5.2285   1.4531   18.559   4.4052   22.788   3.1882 -4.229130 5.437883 
1 1 1  -25   17    2 o   42.554   1.5484   18.129   0.9297   16.401   1.7787   20.020   1.9476   40.434   2.1995   44.673   2.1799 -4.239769 3.096724 
1 1 1  -25   17    3 o   41.035   1.6552   17.043   0.9214   24.625   2.0091   10.620   1.7019   49.556   2.0271   32.514   2.6171 17.04183 3.310354 
1 1 1  -25   17    4 f  170.874   1.9638  292.358   4.7098  309.378   10.303  278.028   8.6753  175.385   2.9374  166.363   2.6073 9.021835 3.927658 
1 1 1  -25   17    5 o   12.329   3.1699   1.2414   0.7217   0.8847   1.5606   1.5483   1.3425   11.806   4.5947   12.851   4.3681 -1.044692 6.339719 
1 1 1  -25   17    6 o   62.943   1.4870   39.768   1.3224   38.339   2.6726   41.168   2.6173   61.818   2.1617   64.069   2.0426 -2.251545 2.974082 
1 1 1  -25   17    7 o   12.393   3.6774  -1.0954   1.2672  -4.5158   2.7802   1.7695   2.3286   9.6481   4.6696   15.138   5.6823 -5.489903 7.354840 
1 1 1  -25   17    8 o   26.872   3.2328   7.4905   0.7927   7.4189   3.2010   7.5141   1.0537   26.369   6.1725   27.375   1.9245 -1.006840 6.465568 
1 1 1  -25   17    9 o   88.471   2.0563   75.482   1.9071   86.526   7.0502   71.387   2.6143   92.525   3.8099   84.416   1.5484 8.108643 4.112556 
1 1 1  -25   17   10 o   38.645   2.5328   14.705   1.0015   15.941   3.7448   14.254   1.3670   39.583   4.7302   37.706   1.8127 1.876747 5.065690 
1 1 1  -25   17   11 o   88.937   1.9052   80.349   1.9947   77.316   6.0088   81.856   2.9860   87.502   3.4335   90.372   1.6520 -2.870026 3.810302 
1 1 1  -25   17   12 o  159.872   2.4720  249.400   4.5078  283.201   14.915  234.759   6.4604  166.826   4.4701  152.919   2.1124 13.90744 4.944067 
1 1 1  -25   17   13 o   18.361   2.5575   3.5296   0.6444   2.8723   1.3548   4.1257   1.2288   16.496   4.1152   20.225   3.0377 -3.728996 5.114979 
1 1 1  -25   17   14 o   10.617   3.0817   0.4068   0.7017  -0.1014   1.9292   0.6973   1.1028   11.138   4.7916   10.095   3.8767 1.042691 6.163467 
1 1 1  -25   17   15 o  114.668   1.6947  131.924   2.7329  138.581   5.9013  126.182   5.0903  117.319   2.5151  112.018   2.2721 5.300941 3.389395 
1 1 1  -25   17   16 o   38.653   1.7889   14.578   0.9388   18.134   2.3777   12.257   1.5514   42.394   2.8043   34.912   2.2218 7.482067 3.577778 
1 1 1  -25   17   17 o   69.120   1.5490   47.438   1.4500   51.640   3.5819   44.581   2.4361   71.601   2.5013   66.639   1.8278 4.961395 3.098001 
1 1 1  -25   17   18 o   39.597   1.5409   15.279   0.8379   20.214   2.0582   11.892   1.4131   44.805   2.2969   34.390   2.0546 10.41584 3.081700 
1 1 1  -25   17   19 o   50.380   1.5831   25.465   1.1138   26.625   2.4852   24.524   2.0183   51.385   2.4183   49.374   2.0439 2.010834 3.166292 
1 1 1  -25   17   20 o   66.619   1.5346   45.133   1.4261   38.108   2.9245   51.818   2.7832   61.462   2.3792   71.775   1.9388 -10.31374 3.069125 
1 1 1  -25   17   21 o   53.111   1.5106   28.494   1.1248   27.676   2.4084   29.212   2.1105   52.359   2.2999   53.862   1.9591 -1.503086 3.021246 
1 1 1  -25   17   22 o   41.044   1.7512   17.125   0.9677   16.638   2.3347   17.470   1.6527   40.454   2.8856   41.634   1.9848 -1.179913 3.502367 
1 1 1  -25   17   23 o   35.193   1.8217   12.603   0.8919   12.288   1.9722   12.862   1.6282   34.734   2.8390   35.651   2.2834 -0.9172821 3.643386 
1 1 1  -25   17   24 o   31.222   2.2746   9.9216   0.9956   11.422   2.2180   8.6999   1.8063   33.314   3.3289   29.130   3.1005 4.184420 4.549116 
1 1 1  -25   17   25 o   15.578   3.8611   2.4288   1.0467   2.7494   2.2794   2.1565   1.9354   16.359   5.6836   14.798   5.2277 1.560885 7.722137 
1 1 1  -25   17   26 o   60.234   1.5237   36.671   1.2820   38.366   2.8570   35.291   2.3255   61.421   2.3257   59.048   1.9692 2.372986 3.047404 
1 1 1  -25   17   27 o   46.394   1.9516   22.043   1.2750   23.012   2.7249   21.191   2.3962   47.297   2.8806   45.490   2.6337 1.806297 3.903111 
1 1 1  -25   17   28 o   61.104   1.6383   38.131   1.4154   37.205   2.8293   39.057   2.8324   60.347   2.3442   61.861   2.2893 -1.514393 3.276613 
1 1 1  -25   17   29 o   18.380   3.6441   3.7923   1.0346   2.0920   1.9231   5.7723   2.2395   14.358   5.1970   22.402   5.1097 -8.044006 7.288212 
1 1 1  -25   17   30 o   10.960   3.2074  -0.4618   0.8182  -2.2180   1.2872   2.6020   2.2456   6.3455   3.0964   15.575   5.6181 -9.229112 6.414889 
1 1 1  -25   17   31 o   51.169   2.0347   27.268   1.4682   24.465   2.7894   30.382   3.0996   48.398   2.8817   53.940   2.8732 -5.542412 4.069350 
1 1 1  -25   17   32 o   48.202   1.9122   24.271   1.2835   24.127   2.8416   24.389   2.3409   47.863   2.9685   48.540   2.4113 -0.6771126 3.824383 
1 1 1  -25   17   33 o   42.361   2.1853   19.105   1.3054   17.228   2.4730   21.203   2.7648   40.175   3.0777   44.546   3.1033 -4.371212 4.370690 
1 1 1  -25   17   34 o   26.410   3.4683   8.4142   1.2211   9.6645   2.2272   6.8966   2.7034   29.628   3.7586   23.191   5.8302 6.436945 6.936678 
1 1 1  -25   17   35 o   17.009   4.3389   3.8052   1.3331   3.5420   2.4945   4.1073   2.8631   16.558   5.9263   17.460   6.3392 -0.9023705 8.677889 
1 1 1  -25   18    1 o   50.381   1.5222   25.468   1.0842   25.393   2.2026   25.541   2.1350   50.306   2.1892   50.457   2.1157 -0.1515236 3.044487 
1 1 1  -25   18    2 o   48.522   1.5239   24.123   1.0150   18.410   2.0982   29.476   1.9661   42.816   2.4502   54.228   1.8128 -11.41214 3.047897 
1 1 1  -25   18    3 o   79.547   1.3737   62.900   1.5262   69.572   3.4499   57.606   2.7371   83.283   2.0712   75.811   1.8052 7.471794 2.747479 
1 1 1  -25   18    4 o  103.089   1.5117  106.695   2.2015  103.059   4.4605  110.239   4.3469  101.344   2.2007  104.834   2.0732 -3.490715 3.023459 
1 1 1  -25   18    5 o  136.704   1.8141  187.762   3.5060  187.638   7.1147  187.883   6.9120  136.650   2.6033  136.758   2.5271 -0.1085205 3.628118 
1 1 1  -25   18    6 o   38.214   1.8547   14.549   0.9936   17.550   2.1903   12.058   1.8186   41.790   2.6207   34.638   2.6252 7.151627 3.709391 
1 1 1  -25   18    7 o   47.589   2.0299   22.998   0.9751   22.318   3.5850   23.252   1.3394   46.991   3.8145   48.186   1.3898 -1.194649 4.059845 
1 1 1  -25   18    8 o   36.655   2.2291   12.676   0.9055   15.833   3.2010   11.431   1.2626   39.546   4.0472   33.765   1.8697 5.780899 4.458233 
1 1 1  -25   18    9 o  129.212   1.9432  168.683   3.2188  165.092   8.5617  170.846   5.1579  127.918   3.3465  130.505   1.9761 -2.586708 3.886430 
1 1 1  -25   18   10 o   70.583   1.7751   50.434   1.4959   49.020   4.4329   51.155   2.2579   69.718   3.1792   71.447   1.5801 -1.729790 3.550203 
1 1 1  -25   18   11 o   93.610   2.0050   88.617   2.1911   87.199   6.7246   89.303   3.2502   92.843   3.6215   94.377   1.7219 -1.533325 4.010004 
1 1 1  -25   18   12 o   61.442   2.0941   36.199   1.3529   42.520   5.0166   33.866   1.8524   64.758   3.8733   58.126   1.5935 6.632332 4.188271 
1 1 1  -25   18   13 o   82.160   1.3938   66.839   1.5920   76.837   3.6925   59.262   2.7986   87.464   2.1109   76.856   1.8207 10.60835 2.787589 
1 1 1  -25   18   14 f   55.495   1.5042   31.052   1.1708   29.374   2.4760   32.557   2.2211   54.047   2.2906   56.943   1.9502 -2.896305 3.008396 
1 1 1  -25   18   15 o   39.726   1.9270   16.113   1.0412   14.613   2.3931   17.268   1.8432   38.014   3.1476   41.438   2.2240 -3.423923 3.854071 
1 1 1  -25   18   16 o   31.409   1.8764   9.5260   0.7834   12.165   2.0982   7.9534   1.2503   34.697   3.0236   28.122   2.2230 6.574730 3.752835 
1 1 1  -25   18   17 o   34.315   2.0930   12.127   0.9639   10.632   2.2548   13.243   1.6835   32.362   3.4838   36.269   2.3208 -3.907463 4.186045 
1 1 1  -25   18   18 o   43.330   1.7431   18.870   1.0390   19.412   2.4238   18.463   1.8186   43.826   2.7652   42.834   2.1229 0.9923058 3.486123 
1 1 1  -25   18   19 o   40.822   1.6686   15.888   0.8798   20.822   2.5098   13.225   1.3548   45.373   2.7658   36.272   1.8675 9.100857 3.337237 
1 1 1  -25   18   20 o   23.568   3.1192   5.8925   0.9864   5.4251   2.2487   6.2577   1.7572   22.383   5.1303   24.753   3.5494 -2.370192 6.238430 
1 1 1  -25   18   21 o   52.876   1.6437   28.162   1.2243   29.915   2.6204   26.625   2.2979   54.396   2.4086   51.356   2.2372 3.040012 3.287317 
1 1 1  -25   18   22 o   78.667   1.5224   62.109   1.6832   69.501   3.6833   55.889   3.0996   82.924   2.2209   74.409   2.0828 8.515137 3.044760 
1 1 1  -25   18   23 o   56.060   1.7335   31.457   1.3571   37.340   3.0935   26.858   2.4177   60.634   2.5509   51.485   2.3479 9.149113 3.466986 
1 1 1  -25   18   24 o   17.979   3.5243   3.4011   0.8699   4.5681   2.3378   2.7095   1.3855   20.168   5.6002   15.790   4.2802 4.377866 7.048566 
1 1 1  -25   18   25 o   31.561   2.2382   10.278   0.9953   11.151   1.9753   9.3911   2.0060   32.962   2.9963   30.159   3.3257 2.802904 4.476409 
1 1 1  -25   18   26 o   29.757   2.5625   9.1913   1.0716   9.9717   2.3378   8.5309   1.9784   30.860   3.7877   28.653   3.4523 2.207201 5.124905 
1 1 1  -25   18   27 o   23.324   3.0835   6.1307   0.9941   10.239   2.1135   2.4822   1.8770   31.361   3.3697   15.287   5.1650 16.07394 6.167055 
1 1 1  -25   18   28 o   11.330   3.2520   0.4609   0.7485   2.2180   2.1473  -0.4792   1.1489   14.898   5.4819   7.7618   3.5001 7.135780 6.503958 
1 1 1  -25   18   29 o   51.397   1.8251   26.711   1.2913   23.363   2.2088   31.423   3.1089   47.746   2.3130   55.048   2.8238 -7.301910 3.650184 
1 1 1  -25   18   30 o   28.030   3.4140   9.0417   1.2723   6.7215   2.6819   11.136   2.4207   23.747   5.7087   32.312   3.7459 -8.565115 6.827934 
1 1 1  -25   18   31 o   42.157   2.2103   18.644   1.3065   17.172   2.3839   20.429   2.8907   40.452   2.9466   43.862   3.2953 -3.410641 4.420522 
1 1 1  -25   18   32 o   42.582   2.3279   19.355   1.4010   19.277   2.7433   19.437   2.8631   42.550   3.2236   42.615   3.3593 -0.6477737E-01 4.655793 
1 1 1  -25   18   33 o   21.937   4.1990   6.2132   1.3310   7.0902   2.8539   5.4467   2.4945   23.313   6.0643   20.561   5.8095 2.751804 8.397954 
1 1 1  -25   18   34 o   17.894   3.9910   4.1197   1.1280   4.2762   1.9599   3.9076   2.6573   18.531   5.1212   17.258   6.1226 1.272932 7.982035 
1 1 1  -25   18   35 o   15.111   4.0430   2.6809   1.1296   1.9968   1.8708   3.7233   2.8508   13.447   5.0823   16.776   6.2892 -3.328892 8.086003 
1 1 1  -25   19    1 o   21.697   2.7737   5.0342   0.7954   3.6772   1.7572   6.1563   1.4531   18.661   4.7059   24.733   2.9375 -6.071144 5.547475 
1 1 1  -25   19    2 o   59.586   1.2769   35.631   1.0736   32.462   2.1258   38.864   2.1688   56.902   1.8680   62.271   1.7414 -5.369198 2.553809 
1 1 1  -25   19    3 o   56.456   1.3937   31.916   1.1051   26.459   2.0982   37.988   2.3347   51.359   2.0426   61.553   1.8965 -10.19361 2.787319 
1 1 1  -25   19    4 o   81.857   1.4161   66.269   1.6022   74.960   3.7816   59.879   2.7802   86.426   2.1878   77.289   1.7985 9.136864 2.832171 
1 1 1  -25   19    5 o   81.409   1.4028   66.507   1.6125   67.685   3.1457   65.268   3.3085   82.158   1.9144   80.661   2.0509 1.497017 2.805575 
1 1 1  -25   19    6 o  138.006   1.7301  190.447   3.3496  179.534   6.1471  203.514   7.3605  133.719   2.2985  142.292   2.5864 -8.573822 3.460145 
1 1 1  -25   19    7 o   17.848   3.1571   2.6648   0.7504   6.7092   2.4207   0.8479   1.0875   25.240   4.9725   10.456   3.8914 14.78427 6.314159 
1 1 1  -25   19    8 o  137.041   2.3496  178.815   3.5467  217.623   12.537  163.504   4.9459  146.412   4.2813  127.670   1.9370 18.74209 4.699128 
1 1 1  -25   19    9 o  137.076   2.1217  187.357   3.4327  195.287   10.568  183.543   5.0842  138.880   3.8046  135.272   1.8792 3.608017 4.243418 
1 1 1  -25   19   10 o  106.541   2.3621  113.824   2.9822  117.102   9.0870  112.223   4.4390  107.355   4.2322  105.727   2.0993 1.628113 4.724262 
1 1 1  -25   19   11 o   16.810   3.1905   2.9057   0.7610  -1.3548   3.2317   4.2179   0.9953   13.139   5.9002   20.481   2.4299 -7.341789 6.380970 
1 1 1  -25   19   12 o  100.099   1.9595   96.546   2.2259  113.135   7.4895   89.530   3.1672  105.710   3.5425   94.489   1.6760 11.22068 3.918955 
1 1 1  -25   19   13 o   39.896   1.8125   16.241   0.9597   14.964   2.3439   17.126   1.6251   38.493   3.0446   41.299   1.9675 -2.805702 3.624992 
1 1 1  -25   19   14 o   55.282   1.3639   30.584   1.0613   32.628   2.2856   28.812   1.9814   56.991   2.0052   53.573   1.8493 3.417625 2.727752 
1 1 1  -25   19   15 o   37.760   1.8333   14.257   0.9403   15.056   2.2856   13.698   1.5974   38.609   2.9599   36.912   2.1638 1.696697 3.666505 
1 1 1  -25   19   16 o   31.326   2.1178   9.4756   0.8896   12.564   2.3501   7.5940   1.4316   35.208   3.3374   27.444   2.6082 7.764694 4.235631 
1 1 1  -25   19   17 o   46.130   1.6427   21.520   1.0547   20.579   2.3132   22.309   1.9384   45.164   2.5609   47.097   2.0579 -1.933277 3.285323 
1 1 1  -25   19   18 o   63.786   1.4629   39.295   1.2456   49.938   3.3024   32.849   1.9999   70.385   2.3459   57.187   1.7485 13.19877 2.925889 
1 1 1  -25   19   19 o   37.689   1.9430   14.352   1.0133   14.577   2.3132   14.177   1.8033   37.898   3.0519   37.480   2.4056 0.4185486 3.886003 
1 1 1  -25   19   20 o   10.425   2.9368   0.1585   0.7324  -1.4131   1.6681   1.3885   1.3056   8.6111   4.0046   12.239   4.2967 -3.628273 5.873587 
1 1 1  -25   19   21 o   29.315   1.8996   8.3000   0.7496   11.468   1.9692   6.3529   1.2104   33.573   2.9326   25.057   2.4152 8.515631 3.799145 
1 1 1  -25   19   22 o   14.812   3.2369   2.0241   0.7276   3.9567   1.9753   0.8970   1.1520   18.995   5.0937   10.629   3.9954 8.365333 6.473701 
1 1 1  -25   19   23 o   62.773   1.5951   39.925   1.4151   37.733   2.7863   42.188   2.8754   61.013   2.2834   64.534   2.2278 -3.521709 3.190129 
1 1 1  -25   19   24 o   54.472   1.6545   30.162   1.2725   28.613   2.5682   31.685   2.5221   53.054   2.4204   55.889   2.2564 -2.835007 3.308964 
1 1 1  -25   19   25 o   17.951   2.9676   3.5236   0.7409   3.8246   1.5053   3.2317   1.4592   18.731   4.1293   17.171   4.2632 1.559542 5.935157 
1 1 1  -25   19   26 o   37.622   2.2009   14.505   1.1505   15.744   2.6388   13.548   2.0398   38.922   3.3899   36.321   2.8080 2.601196 4.401836 
1 1 1  -25   19   27 o   17.610   3.2995   3.4778   0.8363   3.2041   1.6558   3.7571   1.6896   16.912   4.7187   18.307   4.6132 -1.395655 6.599074 
1 1 1  -25   19   28 o   37.868   2.4083   15.149   1.2756   12.730   2.5559   17.560   2.5467   34.676   3.6854   41.060   3.1012 -6.383041 4.816570 
1 1 1  -25   19   29 o   11.113   3.1852   0.1093   0.8761   2.0091   1.8125  -1.6681   1.6957   13.990   5.0472   8.2354   3.8867 5.754864 6.370315 
1 1 1  -25   19   30 o   10.273   3.2629  -1.0101   1.0041  -2.5313   1.8063   0.8940   2.2610   7.8365   3.7878   12.709   5.3140 -4.872932 6.525825 
1 1 1  -25   19   31 o   38.770   2.5619   16.445   1.3647   13.160   2.8477   19.467   2.6204   34.584   4.1171   42.955   3.0502 -8.370869 5.123887 
1 1 1  -25   19   32 o   44.468   2.0180   20.565   1.2488   15.670   2.2395   26.736   2.8232   38.522   2.9068   50.414   2.8000 -11.89159 4.035986 
1 1 1  -25   19   33 o   16.949   4.1979   3.5532   1.2583   4.2148   2.4699   2.8662   2.5651   18.176   5.9249   15.722   5.9484 2.453496 8.395729 
1 1 1  -25   19   34 o   26.150   3.7810   8.5257   1.3501   8.1346   2.6358   8.9364   2.7679   25.524   5.3364   26.775   5.3580 -1.251045 7.562084 
1 1 1  -25   19   35 o   9.9720   4.6749   0.0000   0.0000  ?   ?   -1.2810   2.3562  ?   ?    9.9720   4.6749      ?      ? 
1 1 1  -25   20    1 o  103.961   1.5784  107.953   2.2974  115.439   5.0995  101.815   4.1810  107.196   2.3786  100.727   2.0754 6.469048 3.156745 
1 1 1  -25   20    2 o  117.701   1.5856  138.981   2.6372  132.944   5.1210  145.391   5.4374  115.072   2.2251  120.331   2.2594 -5.259201 3.171125 
1 1 1  -25   20    3 o   12.705   3.1208   1.4480   0.6959   1.0230   1.4746   1.8278   1.3179   11.867   4.5041   13.543   4.3210 -1.675749 6.241675 
1 1 1  -25   20    4 o  114.154   1.7005  130.911   2.7413  120.379   5.3668  141.908   5.6033  109.451   2.4517  118.857   2.3572 -9.406540 3.401032 
1 1 1  -25   20    5 o   97.505   1.4845   95.418   2.0466   92.329   4.0612   98.556   4.1257   95.911   2.1172   99.098   2.0816 -3.187569 2.969095 
1 1 1  -25   20    6 o   99.474   2.2699   92.857   2.1991  115.022   9.0685   85.761   2.9030  106.437   4.2601   92.511   1.5690 13.92542 4.539821 
1 1 1  -25   20    7 o   32.952   2.0305   9.9795   0.8055   14.171   2.6296   8.1285   1.1612   37.445   3.5113   28.459   2.0401 8.986053 4.060943 
1 1 1  -25   20    8 o   65.179   1.8652   42.101   1.4015   44.547   4.4790   40.987   2.0398   66.409   3.3723   63.949   1.5949 2.460308 3.730397 
1 1 1  -25   20    9 o   42.418   2.3205   18.030   1.0517   18.506   3.6680   17.839   1.4746   42.659   4.2992   42.177   1.7480 0.4812279 4.641002 
1 1 1  -25   20   10 o   17.646   3.6695   2.7233   0.7419   4.8476   2.9676   2.0152   0.9892   21.442   6.4211   13.850   3.5538 7.592488 7.338964 
1 1 1  -25   20   11 o   38.889   2.0063   14.768   0.9053   16.623   2.9215   13.935   1.3117   40.506   3.6062   37.271   1.7597 3.235493 4.012627 
1 1 1  -25   20   12 o   93.495   1.8881   85.638   2.2052   96.888   6.4020   79.728   3.3638   97.870   3.2707   89.120   1.8873 8.750603 3.776113 
1 1 1  -25   20   13 o   50.053   1.4800   24.520   1.0135   35.737   2.4238   16.460   1.7418   59.641   2.0320   40.465   2.1523 19.17612 2.959960 
1 1 1  -25   20   14 o   55.240   1.4157   31.116   1.0713   27.166   2.3808   34.348   1.9476   51.965   2.2908   58.515   1.6642 -6.549583 2.831490 
1 1 1  -25   20   15 o   72.263   1.4780   51.476   1.4614   59.560   3.5727   45.880   2.4730   76.927   2.3222   67.599   1.8291 9.327133 2.956043 
1 1 1  -25   20   16 o   40.165   1.7633   16.093   0.9876   18.122   2.2548   14.512   1.7572   42.370   2.6609   37.959   2.3146 4.410606 3.526693 
1 1 1  -25   20   17 o   58.730   1.5096   34.340   1.2112   37.223   2.9245   32.302   2.0675   60.759   2.4067   56.700   1.8232 4.059303 3.019256 
1 1 1  -25   20   18 o   24.919   2.7963   6.4898   0.8872   6.2945   2.2487   6.6171   1.4653   24.276   4.8024   25.562   2.8662 -1.286263 5.592689 
1 1 1  -25   20   19 o   44.128   1.7708   19.462   1.0730   21.326   2.5620   18.119   1.8463   45.867   2.7929   42.390   2.1777 3.476921 3.541600 
1 1 1  -25   20   20 o   25.296   2.3188   6.4898   0.8224   7.1117   1.8217   5.9781   1.4991   26.365   3.4547   24.227   3.0939 2.138311 4.637590 
1 1 1  -25   20   21 o   57.460   1.4820   33.337   1.2041   33.273   2.3808   33.402   2.4361   57.410   2.0735   57.510   2.1180 -0.9944916E-01 2.963999 
1 1 1  -25   20   22 o   53.694   1.6120   29.169   1.2231   30.677   2.5221   27.749   2.3747   55.037   2.2913   52.352   2.2680 2.685364 3.223930 
1 1 1  -25   20   23 o   63.709   1.6420   41.074   1.4592   42.520   3.2594   39.902   2.6419   64.636   2.5213   62.781   2.1041 1.854530 3.283940 
1 1 1  -25   20   24 o   19.618   3.0676   4.1962   0.8228   4.2578   1.7971   4.1441   1.5176   19.658   4.6400   19.578   4.0138 0.7993698E-01 6.135156 
1 1 1  -25   20   25 o   50.316   1.9833   25.919   1.3833   26.388   3.1396   25.550   2.4730   50.581   3.1035   50.051   2.4704 0.5302429 3.966699 
1 1 1  -25   20   26 f   20.453   3.2786   4.8164   0.9340   3.0566   2.2610   6.0549   1.5913   16.764   5.6688   24.142   3.2957 -7.377718 6.557193 
1 1 1  -25   20   27 o   14.994   3.5410   2.3183   0.9317   3.4130   1.8155   1.1643   1.9139   17.343   4.9743   12.645   5.0409 4.698377 7.082005 
1 1 1  -25   20   28 o   13.137   3.6423   1.1293   1.0277  -0.1751   1.9016   2.6634   2.2364   10.532   4.6423   15.743   5.6137 -5.210890 7.284572 
1 1 1  -25   20   29 o   10.475   3.2307  -0.3000   0.9032   1.0967   2.0890  -1.3640   1.5913   12.749   5.1935   8.2005   3.8440 4.548580 6.461319 
1 1 1  -25   20   30 o   56.303   1.8983   32.956   1.5113   33.076   2.9983   32.834   3.0474   56.429   2.6567   56.177   2.7123 0.2517319 3.796651 
1 1 1  -25   20   31 o   25.214   3.8507   7.6870   1.3319   7.7261   2.6081   7.6462   2.7218   25.390   5.3083   25.038   5.5797 0.3517990 7.701358 
1 1 1  -25   20   32 o   13.128   3.5502   1.6796   0.9488   2.3378   1.7695   0.9185   2.0459   14.250   5.0022   12.005   5.0391 2.244798 7.100310 
1 1 1  -25   20   33 o   22.904   3.6848   6.4080   1.1581   6.0303   2.1197   6.8628   2.5528   22.416   4.8646   23.391   5.5360 -0.9747810 7.369628 
1 1 1  -25   20   34 o   22.043   4.2208   6.4941   1.3804   4.8968   2.7095   8.1531   2.8140   18.945   6.2056   25.142   5.7229 -6.196955 8.441649 
1 1 1  -25   20   35 o   29.521   4.4798   0.0000   0.0000  ?   ?    10.316   2.6450  ?   ?    29.521   4.4798      ?      ? 
1 1 1  -25   21    1 o   74.994   1.4234   56.481   1.5034   55.698   3.1580   57.191   2.8692   74.484   2.1199   75.505   1.9000 -1.020981 2.846796 
1 1 1  -25   21    2 o  126.243   1.6959  160.211   3.0267  155.357   6.0518  165.068   6.0549  124.320   2.4340  128.166   2.3621 -3.845665 3.391745 
1 1 1  -25   21    3 o  113.388   1.5744  129.293   2.5198  120.478   5.0504  138.071   5.0289  109.508   2.3059  117.268   2.1442 -7.760124 3.148788 
1 1 1  -25   21    4 o   72.278   1.3233   52.386   1.3520   49.917   2.6542   54.949   2.7556   70.542   1.8813   74.015   1.8615 -3.472595 2.646596 
1 1 1  -25   21    5 o   57.849   1.3808   33.793   1.1111   31.380   2.4146   35.850   2.0582   55.903   2.1596   59.796   1.7210 -3.893867 2.761527 
1 1 1  -25   21    6 o   59.715   1.9548   37.627   1.2511   31.854   4.0858   40.176   1.8033   56.105   3.6412   63.326   1.4238 -7.221836 3.909669 
1 1 1  -25   21    7 o   26.517   3.2689   7.2936   0.7937   7.3236   3.2164   7.2837   1.0537   26.094   6.2385   26.941   1.9556 -0.8470078 6.537795 
1 1 1  -25   21    8 o  124.573   2.2287  147.830   3.1355  180.999   10.749  134.169   4.4267  133.515   4.0254  115.631   1.9142 17.88403 4.457303 
1 1 1  -25   21    9 o   48.373   2.2836   25.765   1.1446   18.942   3.7079   28.812   1.6558   43.132   4.2983   53.614   1.5442 -10.48236 4.567301 
1 1 1  -25   21   10 o  133.871   2.3655  178.660   3.4749  187.951   11.806  174.784   4.9244  135.774   4.3476  131.969   1.8658 3.805130 4.730996 
1 1 1  -25   21   11 o   25.416   3.2337   5.9590   0.8493   8.7982   3.2809   4.9674   1.1459   28.626   5.9304   22.207   2.5799 6.418995 6.467310 
1 1 1  -25   21   12 o   94.757   2.0185   84.000   2.2626  111.477   7.4465   72.008   3.2502  104.833   3.5516   84.680   1.9191 20.15300 4.036932 
1 1 1  -25   21   13 o   9.5284   2.9302  -0.0774   0.6617  -0.1966   1.8739  -0.0123   1.0230   10.826   4.6907   8.2304   3.5132 2.596025 5.860449 
1 1 1  -25   21   14 f   53.074   1.3946   27.445   1.0071   34.019   2.5344   23.111   1.6712   58.161   2.1788   47.986   1.7413 10.17450 2.789116 
1 1 1  -25   21   15 o   22.552   2.1534   5.0972   0.6802   5.8829   1.5237   4.4636   1.2288   24.096   3.1618   21.009   2.9245 3.087112 4.306890 
1 1 1  -25   21   16 o   30.654   2.1351   9.3762   0.8748   10.270   2.2272   8.7982   1.4408   31.771   3.5051   29.537   2.4389 2.233189 4.270148 
1 1 1  -25   21   17 o   33.742   2.0567   11.527   0.9272   11.548   2.2979   11.514   1.5544   33.687   3.4106   33.797   2.2996 -0.1104050 4.113479 
1 1 1  -25   21   18 o   51.234   1.6185   26.183   1.1348   28.527   2.7310   24.518   1.9415   53.114   2.5709   49.354   1.9669 3.759953 3.237025 
1 1 1  -25   21   19 o   45.563   1.7881   20.369   1.1170   26.173   2.7587   16.420   1.8770   50.809   2.7147   40.316   2.3278 10.49250 3.576113 
1 1 1  -25   21   20 o   29.994   2.1760   9.0521   0.9109   10.703   2.0828   7.7691   1.6189   32.364   3.2178   27.624   2.9303 4.739771 4.352094 
1 1 1  -25   21   21 o   36.165   1.9337   13.297   0.9571   13.379   2.2456   13.237   1.6681   36.172   3.1041   36.159   2.3066 0.1280975E-01 3.867305 
1 1 1  -25   21   22 o   31.198   2.3309   9.9501   1.0116   10.672   2.3040   9.3850   1.8033   32.120   3.5866   30.277   2.9779 1.842167 4.661711 
1 1 1  -25   21   23 o   21.519   3.3401   5.0638   0.9715   5.2623   2.2426   4.9121   1.7142   21.714   5.2204   21.325   4.1679 0.3897209 6.680108 
1 1 1  -25   21   24 o   23.792   2.8078   6.0653   0.9099   7.3267   1.8432   4.8353   1.7971   26.574   3.4680   21.009   4.4168 5.565283 5.615582 
1 1 1  -25   21   25 o   47.046   1.7301   22.575   1.1487   24.831   2.3654   20.444   2.2333   49.350   2.3966   44.742   2.4958 4.607204 3.460158 
1 1 1  -25   21   26 o   37.390   2.0091   14.414   1.0613   15.332   2.1443   13.514   2.1012   38.595   2.7779   36.186   2.9034 2.408752 4.018291 
1 1 1  -25   21   27 f   8.8263   2.8848  -1.3837   0.8751  -2.6204   1.9446  -0.3717   1.5913   8.2388   3.9708   9.4138   4.1859 -1.175011 5.769624 
1 1 1  -25   21   28 o   27.782   2.3612   8.1861   0.9146   6.5864   1.8094   9.8212   1.8493   24.887   3.6353   30.677   3.0142 -5.790241 4.722359 
1 1 1  -25   21   29 o   12.106   3.5965   0.7097   1.0182   0.6205   2.4269   0.7741   1.7541   12.678   5.4113   11.535   4.7389 1.143104 7.193034 
1 1 1  -25   21   30 o   33.047   2.0837   11.474   0.9738   11.572   1.9476   11.376   1.9476   33.196   2.9335   32.899   2.9601 0.2974663 4.167449 
1 1 1  -25   21   31 o   15.986   3.1912   2.7304   0.9365  -0.0676   2.0091   5.1732   1.7541   10.708   4.7393   21.265   4.2749 -10.55610 6.382398 
1 1 1  -25   21   32 o   33.860   2.9023   12.806   1.3883   12.236   2.6819   13.418   2.8785   33.129   4.0476   34.592   4.1606 -1.463497 5.804645 
1 1 1  -25   21   33 o   27.207   3.3876   8.7518   1.2673   8.1777   2.3531   9.4218   2.7464   26.651   4.4148   27.762   5.1395 -1.111582 6.775281 
1 1 1  -25   21   34 o   13.288   5.6946   0.0000   0.0000  ?   ?    1.3087   2.7064  ?   ?    13.288   5.6946      ?      ? 
1 1 1  -25   22    1 o   59.886   1.3443   35.879   1.1290   37.398   2.4699   34.600   2.0797   61.037   2.0233   58.735   1.7704 2.301708 2.688517 
1 1 1  -25   22    2 o   34.071   1.7041   11.746   0.8129   10.509   1.6896   12.893   1.5667   32.315   2.6143   35.827   2.1865 -3.512123 3.408109 
1 1 1  -25   22    3 o   49.150   1.5048   24.392   1.0370   22.042   2.1504   26.582   2.0029   46.833   2.2958   51.467   1.9459 -4.633499 3.009501 
1 1 1  -25   22    4 o  111.173   1.5707  124.341   2.4575  120.914   5.1579  127.460   4.6940  109.676   2.3514  112.669   2.0831 -2.992554 3.141410 
1 1 1  -25   22    5 o   77.103   1.8718   57.910   1.8457   67.596   5.2040   52.586   2.8600   81.825   3.1799   72.382   1.9756 9.442238 3.743693 
1 1 1  -25   22    6 o   53.619   1.8305   27.039   1.0932   34.047   3.8492   24.260   1.5268   58.042   3.3159   49.197   1.5517 8.844902 3.661021 
1 1 1  -25   22    7 o   42.392   2.3788   18.595   0.9664   17.311   3.7202   19.046   1.3056   41.191   4.5158   43.594   1.4975 -2.403019 4.757636 
1 1 1  -25   22    8 o   94.759   1.7905   89.342   1.9684   93.346   6.2116   87.484   2.8815   96.100   3.2318   93.419   1.5423 2.681160 3.580973 
1 1 1  -25   22    9 o   88.417   2.0118   76.179   1.8404   85.064   6.8536   72.917   2.5160   91.542   3.7434   85.292   1.4749 6.250626 4.023505 
1 1 1  -25   22   10 o   54.230   2.0289   28.750   1.1304   31.811   4.2332   27.636   1.5421   55.954   3.7828   52.506   1.4685 3.447536 4.057832 
1 1 1  -25   22   11 o   84.323   2.0150   67.982   1.8001   80.990   6.6386   63.142   2.4699   89.293   3.7173   79.352   1.5563 9.940834 4.029932 
1 1 1  -25   22   12 o   47.608   1.5116   21.707   0.9627   29.037   2.5620   17.295   1.5421   53.710   2.3851   41.506   1.8578 12.20490 3.023202 
1 1 1  -25   22   13 o   46.514   1.4099   21.233   0.9060   26.392   2.1719   17.541   1.5544   51.234   2.1196   41.795   1.8596 9.438877 2.819723 
1 1 1  -25   22   14 o   18.692   2.6958   3.8832   0.6785   2.1903   1.5544   5.1947   1.2042   14.698   4.6932   22.686   2.6541 -7.988750 5.391638 
1 1 1  -25   22   15 f  104.782   1.6373  109.946   2.3846  116.973   5.4405  104.463   4.2455  107.669   2.5265  101.895   2.0833 5.773743 3.274641 
1 1 1  -25   22   16 o   81.059   1.4490   64.708   1.6176   77.451   3.9045   55.695   2.7617   87.681   2.2265   74.438   1.8551 13.24364 2.898055 
1 1 1  -25   22   17 o   55.261   1.5331   30.823   1.1312   30.526   2.7986   31.024   1.8985   54.957   2.5462   55.565   1.7083 -0.6084747 3.066174 
1 1 1  -25   22   18 o   66.950   1.5371   44.657   1.4135   49.275   3.3792   41.337   2.4299   69.819   2.4200   64.081   1.8960 5.738037 3.074249 
1 1 1  -25   22   19 o   36.942   2.1037   14.053   1.0129   13.164   2.5713   14.632   1.6712   35.817   3.5894   38.066   2.1951 -2.249222 4.207414 
1 1 1  -25   22   20 o   22.255   2.5610   5.2324   0.7725   4.3837   1.5974   6.0273   1.4961   20.222   4.0928   24.289   3.0797 -4.066874 5.122069 
1 1 1  -25   22   21 o   25.093   2.5895   6.6266   0.8815   8.2422   1.8217   5.1118   1.7080   28.342   3.2138   21.845   4.0613 6.496977 5.179077 
1 1 1  -25   22   22 o   15.647   3.7255   2.4238   0.9316   3.5635   2.3900   1.6957   1.5268   18.060   5.8247   13.234   4.6464 4.825839 7.450937 
1 1 1  -25   22   23 o   22.275   3.1572   5.2731   0.9106   5.7170   2.3808   4.9981   1.4746   22.558   5.3509   21.992   3.3525 0.5663433 6.314405 
1 1 1  -25   22   24 o   45.246   1.7141   20.868   1.0967   21.166   2.1934   20.570   2.1934   45.575   2.4064   44.916   2.4417 0.6585884 3.428161 
1 1 1  -25   22   25 o   21.629   3.6993   5.2055   1.1044   6.7645   2.5774   4.0366   1.9323   24.351   5.4319   18.907   5.0234 5.444464 7.398679 
1 1 1  -25   22   26 o   27.631   2.7168   8.3236   0.9991   10.488   1.9814   6.1225   2.0152   31.759   3.1195   23.503   4.4489 8.255981 5.433564 
1 1 1  -25   22   27 o   43.955   2.0184   20.058   1.2512   19.102   2.5590   20.973   2.4484   42.856   2.9856   45.055   2.7171 -2.198872 4.036869 
1 1 1  -25   22   28 o   29.259   2.7211   9.1634   1.1259   9.0194   2.2456   9.3082   2.2579   29.018   3.8694   29.500   3.8270 -0.4822330 5.442270 
1 1 1  -25   22   29 o   15.619   3.8526   2.4949   1.1520   0.6390   2.4730   4.1134   2.1565   12.694   5.4418   18.543   5.4551 -5.848224 7.705289 
1 1 1  -25   22   30 o   16.339   3.8864   3.0631   1.0622   2.0306   1.8985   4.3745   2.4115   13.912   5.1488   18.766   5.8230 -4.853679 7.772861 
1 1 1  -25   22   31 o   24.222   3.4524   6.9723   1.1386   6.6785   2.1719   7.2960   2.3931   23.790   4.7327   24.653   5.0278 -0.8622551 6.904834 
1 1 1  -25   22   32 o   14.909   4.1794   2.3158   1.3195   1.9200   2.7709   2.6757   2.5190   14.458   5.9507   15.359   5.8702 -0.9018564 8.358839 
1 1 1  -25   22   33 o   30.233   3.1377   10.657   1.2265   10.217   2.9460   10.970   2.1012   28.691   5.3335   31.775   3.3065 -3.083986 6.275301 
1 1 1  -25   22   34 o   27.356   4.9116   0.0000   0.0000  ?   ?    9.1791   2.5897  ?   ?    27.356   4.9116      ?      ? 
1 1 1  -25   23    1 o   66.917   1.3451   44.432   1.2537   50.230   2.8785   39.957   2.2211   70.723   2.0350   63.112   1.7596 7.611366 2.690281 
1 1 1  -25   23    2 o   22.308   2.5055   5.2308   0.7357   4.3960   1.6558   5.8982   1.3240   20.422   4.1980   24.194   2.7363 -3.771978 5.010982 
1 1 1  -25   23    3 o   70.733   1.4734   50.278   1.4721   46.986   2.9184   53.628   2.9706   68.388   2.1337   73.078   2.0325 -4.689354 2.946827 
1 1 1  -25   23    4 o   17.366   3.0402   3.1741   0.7991   1.6466   1.7664   4.4360   1.4592   13.800   4.9822   20.932   3.4856 -7.131701 6.080466 
1 1 1  -25   23    5 o   67.946   1.8311   45.433   1.3223   49.017   4.7186   44.037   1.8371   69.598   3.3899   66.294   1.3855 3.303329 3.662122 
1 1 1  -25   23    6 o  104.921   2.0188  110.212   2.3239  113.105   7.8428  108.994   3.3024  105.580   3.7141  104.262   1.5837 1.318726 4.037693 
1 1 1  -25   23    7 o   49.529   1.7071   23.978   0.9899   26.766   3.1488   22.699   1.4438   51.474   3.0586   47.584   1.5172 3.890434 3.414221 
1 1 1  -25   23    8 f   24.601   3.2252   4.7048   0.7307   10.506   3.5727   3.2133   0.9185   31.342   5.9157   17.860   2.5715 13.48237 6.450462 
1 1 1  -25   23    9 f   25.650   3.5205   6.2861   0.7971   8.1684   3.6495   5.7600   1.0199   27.362   6.7109   23.938   2.1303 3.424124 7.040915 
1 1 1  -25   23   10 o   69.314   1.8868   45.657   1.3969   55.324   5.1272   42.037   1.9200   73.873   3.4703   64.755   1.4825 9.118248 3.773659 
1 1 1  -25   23   11 o   26.657   3.6709   8.6464   0.8168   5.2224   3.5973   9.6522   1.0568   22.297   7.1415   31.016   1.7036 -8.718258 7.341872 
1 1 1  -25   23   12 o  111.073   1.5901  123.963   2.4674  126.170   5.4528  122.140   4.5066  111.915   2.4361  110.232   2.0442 1.682922 3.180149 
1 1 1  -25   23   13 o   12.366   2.6213   1.1824   0.6300  -0.8294   1.4039   2.8201   1.1428   8.3925   3.8165   16.339   3.5944 -7.946297 5.242651 
1 1 1  -25   23   14 o   63.806   1.4154   40.697   1.2560   43.284   2.8600   38.670   2.2395   65.570   2.1809   62.042   1.8048 3.527695 2.830847 
1 1 1  -25   23   15 o   19.723   2.9832   4.0841   0.7952   4.7401   1.8340   3.5819   1.4039   21.073   4.4853   18.373   3.9346 2.700438 5.966475 
1 1 1  -25   23   16 o   23.145   2.3803   5.2057   0.7246   8.0394   1.9108   3.4744   1.1674   28.089   3.4013   18.201   3.3309 9.888338 4.760644 
1 1 1  -25   23   17 o   50.191   1.4597   25.213   1.0230   27.304   2.3040   23.544   1.8401   52.021   2.2145   48.362   1.9024 3.658314 2.919470 
1 1 1  -25   23   18 f   30.841   2.4044   9.3153   0.9391   11.366   2.7187   8.2330   1.4346   33.168   4.0985   28.515   2.5155 4.652330 4.808881 
1 1 1  -25   23   19 o   56.538   1.6288   31.845   1.2457   35.313   3.0996   29.516   2.0828   58.970   2.6281   54.105   1.9248 4.865849 3.257601 
1 1 1  -25   23   20 o   14.986   3.4581   2.3079   0.8513   1.8739   1.8555   2.6757   1.5729   14.184   5.1078   15.788   4.6632 -1.603865 6.916263 
1 1 1  -25   23   21 o   12.430   3.0602   0.4119   0.7762   3.5482   1.9415  -1.6773   1.2933   17.929   5.1445   6.9312   3.3155 10.99776 6.120340 
1 1 1  -25   23   22 o   26.297   2.5549   7.0704   0.9376   8.6538   2.1412   5.8368   1.6681   28.852   3.7106   23.742   3.5129 5.109997 5.109725 
1 1 1  -25   23   23 o   67.436   1.7649   45.937   1.6281   49.398   3.9045   43.463   2.7924   69.417   2.8124   65.455   2.1331 3.962143 3.529797 
1 1 1  -25   23   24 f   43.993   1.8308   19.785   1.1370   19.311   2.1842   20.300   2.3716   43.473   2.5121   44.513   2.6639 -1.040508 3.661583 
1 1 1  -25   23   25 f   28.869   2.7086   8.7390   1.0976   9.8888   2.4238   7.7875   2.0060   30.535   3.9689   27.204   3.6870 3.330954 5.417233 
1 1 1  -25   23   26 o   34.433   2.3285   12.678   1.0938   15.409   2.0951   9.6952   2.2886   38.648   2.7105   30.218   3.7869 8.429768 4.656943 
1 1 1  -25   23   27 o   8.9171   3.0141  -1.7022   0.7633   0.3594   2.4945  -2.6112   1.0998   12.501   5.4140   5.3333   2.6512 7.167610 6.028291 
1 1 1  -25   23   28 o   38.569   2.0588   15.525   1.1183   14.534   2.2917   16.469   2.1842   37.277   3.0739   39.861   2.7397 -2.584740 4.117650 
1 1 1  -25   23   29 f   12.378   3.3955   1.3314   0.8587   0.9247   1.8094   1.6988   1.6343   11.782   4.8222   12.975   4.7816 -1.192658 6.790964 
1 1 1  -25   23   30 o   21.284   3.8251   5.5666   1.1742   4.2854   2.3347   6.8628   2.3624   18.556   5.7238   24.012   5.0757 -5.456320 7.650175 
1 1 1  -25   23   31 o   8.2577   2.6925  -2.0420   0.8415   0.3103   1.4961  -5.0657   1.9231   9.9071   4.2393   6.6084   3.3204 3.298740 5.384902 
1 1 1  -25   23   32 f   30.722   2.6943   10.343   1.1561   8.8105   2.0613   12.300   2.6327   28.296   3.6425   33.149   3.9710 -4.853498 5.388542 
1 1 1  -25   23   33 o   20.983   4.1930   5.7171   1.5059   10.178   3.2195   1.7971   2.8293   27.906   5.9450   14.059   5.9147 13.84735 8.386061 
1 1 1  -25   24    1 o   37.515   1.6934   14.298   0.8863   12.165   1.8248   16.312   1.7234   34.744   2.6260   40.285   2.1390 -5.540867 3.386900 
1 1 1  -25   24    2 o   58.114   1.3967   33.924   1.1467   33.727   2.3501   34.111   2.2395   57.943   2.0279   58.285   1.9211 -0.3425751 2.793448 
1 1 1  -25   24    3 o   57.399   1.3991   33.042   1.1342   35.337   2.3593   30.917   2.1842   59.314   1.9888   55.483   1.9683 3.831459 2.798164 
1 1 1  -25   24    4 o   45.254   2.1914   19.110   1.2252   26.548   3.8216   15.600   1.8033   51.127   3.7374   39.381   2.2895 11.74564 4.382893 
1 1 1  -25   24    5 o   18.997   2.9024   3.6534   0.6203   3.9506   2.1105   3.5297   0.8786   19.264   5.3099   18.729   2.3455 0.5349674 5.804824 
1 1 1  -25   24    6 o   14.410   3.4933   1.7013   0.7295  -0.0799   3.1857   2.2303   0.9462   14.261   6.1465   14.558   3.3217 -0.2970819 6.986671 
1 1 1  -25   24    7 o   33.669   2.8848   11.568   0.8634   11.514   3.6864   11.585   1.1274   33.356   5.5259   33.983   1.6588 -0.6270866 5.769518 
1 1 1  -25   24    8 o   26.511   3.1171   6.0579   0.8047   10.506   3.4714   4.7155   1.0476   31.379   5.7453   21.643   2.4201 9.736265 6.234189 
1 1 1  -25   24    9 o   90.259   1.9915   78.662   1.9327   91.039   6.9396   73.885   2.6788   94.682   3.6647   85.835   1.5604 8.846588 3.983088 
1 1 1  -25   24   10 o   31.640   2.9740   9.2383   0.8157   12.193   3.8891   8.4541   1.0322   34.260   5.6759   29.021   1.7784 5.239120 5.948021 
1 1 1  -25   24   11 o   28.231   3.4135   8.5520   0.8479   7.9626   3.5082   8.7398   1.1182   26.967   6.5586   29.495   1.8956 -2.528515 6.827052 
1 1 1  -25   24   12 o   15.613   3.0821   2.5679   0.7153   1.1735   2.0675   3.3055   1.0936   13.433   5.2756   17.794   3.1885 -4.360829 6.164299 
1 1 1  -25   24   13 o   30.664   1.9345   10.248   0.7258   6.9089   1.8063   12.491   1.2134   26.061   3.4656   35.267   1.7203 -9.206245 3.869072 
1 1 1  -25   24   14 o   29.998   2.2864   9.1955   0.8735   8.9242   2.3378   9.3573   1.3947   29.526   3.9588   30.470   2.2887 -0.9433289 4.572787 
1 1 1  -25   24   15 o   18.708   2.8693   3.6621   0.7163   4.1841   1.7295   3.2932   1.2227   19.758   4.4792   17.657   3.5871 2.101501 5.738541 
1 1 1  -25   24   16 o   57.946   1.4470   33.372   1.1651   38.314   2.7064   29.636   2.0459   61.628   2.1958   54.263   1.8852 7.365078 2.894029 
1 1 1  -25   24   17 o   32.749   1.8852   10.908   0.8635   10.451   1.8586   11.305   1.6128   32.065   2.8981   33.433   2.4120 -1.367607 3.770477 
1 1 1  -25   24   18 o   12.527   3.0233   1.4380   0.6758   0.6482   1.4623   2.1166   1.2564   10.908   4.3837   14.145   4.1646 -3.237064 6.046524 
1 1 1  -25   24   19 o   13.018   3.3044   1.4108   0.8039   0.3164   2.0613   2.1105   1.3179   11.896   5.0286   14.139   4.2882 -2.243614 6.608724 
1 1 1  -25   24   20 o   64.824   1.6052   42.594   1.4280   42.698   3.3239   42.516   2.5037   64.769   2.5660   64.878   1.9295 -0.1097565 3.210493 
1 1 1  -25   24   21 o   42.765   1.5882   18.560   0.9580   18.269   1.9876   18.831   1.8493   42.415   2.3430   43.116   2.1446 -0.7011070 3.176359 
1 1 1  -25   24   22 o   18.048   3.3883   3.2325   0.9250   6.5157   2.3470   1.0967   1.5268   24.230   5.0129   11.865   4.5598 12.36520 6.776537 
1 1 1  -25   24   23 o   14.625   3.4351   2.2499   0.8299   2.2702   1.6927   2.2303   1.6282   14.699   4.9049   14.551   4.8105 0.1483536 6.870127 
1 1 1  -25   24   24 o   47.753   1.7349   23.179   1.1644   25.436   2.5436   21.274   2.1473   49.843   2.5516   45.663   2.3513 4.179996 3.469789 
1 1 1  -25   24   25 o   13.155   3.4576   1.2357   0.9605  -0.5560   2.1504   2.6819   1.7357   10.750   4.8204   15.560   4.9583 -4.810453 6.915258 
1 1 1  -25   24   26 o   11.620   3.3403   0.6638   0.8665   1.7603   1.9630  -0.2028   1.5514   13.728   5.2009   9.5125   4.1931 4.215970 6.680623 
1 1 1  -25   24   27 o   21.230   3.7158   5.2144   1.0886   5.7815   2.5405   4.7892   1.9046   21.989   5.7224   20.471   4.7415 1.518867 7.431555 
1 1 1  -25   24   28 o   38.877   2.1551   15.871   1.1821   14.349   2.3132   17.461   2.4177   36.918   3.1329   40.835   2.9603 -3.916836 4.310223 
1 1 1  -25   24   29 o   13.112   3.6761   1.4106   1.0414   2.1289   1.9630   0.5990   2.2180   14.169   5.2372   12.055   5.1602 2.113757 7.352280 
1 1 1  -25   24   30 o   14.321   3.9971   2.0875   1.1912   2.0859   2.5098   2.0890   2.2671   14.438   5.7673   14.204   5.5359 0.2342806 7.994295 
1 1 1  -25   24   31 o   28.672   3.1587   9.5455   1.1869   10.589   2.1350   8.2391   2.6726   31.324   3.4080   26.021   5.3194 5.303345 6.317453 
1 1 1  -25   24   32 o   15.646   3.9059   3.0117   1.0658   2.5897   1.9139   3.5420   2.4054   14.707   5.1983   16.586   5.8311 -1.878111 7.811799 
1 1 1  -25   24   33 o   16.699   6.0804   0.0000   0.0000  ?   ?    3.7202   2.6358  ?   ?    16.699   6.0804      ?      ? 
1 1 1  -25   25    1 o   35.739   1.7600   13.010   0.8679   11.600   1.9046   14.190   1.5944   33.906   2.8087   37.572   2.1217 -3.666496 3.520027 
1 1 1  -25   25    2 o   57.089   1.3984   33.010   1.1150   28.883   2.3194   36.830   2.1473   53.600   2.1636   60.579   1.7723 -6.979599 2.796839 
1 1 1  -25   25    3 o   31.030   1.8463   9.4850   0.7830   11.219   1.9292   8.3005   1.3179   33.336   2.8936   28.724   2.2940 4.611134 3.692648 
1 1 1  -25   25    4 o   15.568   3.5464   2.1914   0.7708   0.4086   3.2471   2.7464   1.0107   14.937   6.3126   16.199   3.2341 -1.261868 7.092874 
1 1 1  -25   25    5 o   15.137   3.4891   2.0437   0.6940   0.8202   3.1027   2.3962   0.8940   15.141   6.2711   15.133   3.0607 0.8578300E-02 6.978156 
1 1 1  -25   25    6 o   39.455   2.5339   16.669   0.9028   14.150   3.6065   17.510   1.2042   37.114   4.8587   41.795   1.4406 -4.681194 5.067758 
1 1 1  -25   25    7 o  110.807   2.3408  121.599   2.6838  130.741   9.8673  118.183   3.6864  113.086   4.3627  108.528   1.6984 4.557800 4.681633 
1 1 1  -25   25    8 o   51.783   1.7115   25.338   0.9469   31.153   3.4898   23.172   1.2995   55.483   3.1449   48.084   1.3512 7.398540 3.422933 
1 1 1  -25   25    9 o   59.891   2.1444   36.511   1.2771   35.810   4.7862   36.766   1.7418   59.227   4.0405   60.555   1.4382 -1.327709 4.288868 
1 1 1  -25   25   10 o   11.145   3.0039   0.4385   0.7157  -1.9231   2.2180   1.5636   1.0568   9.8913   4.6069   12.399   3.8562 -2.507357 6.007769 
1 1 1  -25   25   11 o   39.477   2.6407   15.249   0.8871   17.093   4.1195   14.743   1.1305   40.616   5.0714   38.337   1.4744 2.278366 5.281336 
1 1 1  -25   25   12 f  102.977   1.6137  106.520   2.2864  109.293   5.3268  104.436   4.0059  104.047   2.5598  101.907   1.9655 2.139732 3.227355 
1 1 1  -25   25   13 f   47.494   1.5730   22.322   0.9973   24.840   2.5590   20.714   1.6343   49.587   2.5803   45.400   1.7999 4.186699 3.146017 
1 1 1  -25   25   14 o   28.561   2.1689   8.6639   0.7859   6.7707   1.9538   9.9379   1.3148   25.712   3.7994   31.410   2.0930 -5.697641 4.337746 
1 1 1  -25   25   15 o   19.669   2.8119   4.1292   0.7197   3.6833   1.8094   4.4237   1.1950   18.461   4.8410   20.877   2.8621 -2.415422 5.623773 
1 1 1  -25   25   16 f   48.136   1.6303   22.443   1.0411   28.447   2.7955   18.881   1.6589   52.976   2.6385   43.296   1.9157 9.679283 3.260614 
1 1 1  -25   25   17 o   41.345   1.5651   17.271   0.8749   17.311   2.1135   17.243   1.4930   41.312   2.5580   41.378   1.8041 -0.6605911E-01 3.130205 
1 1 1  -25   25   18 o   27.001   2.1258   7.2100   0.7836   9.1791   1.9599   5.8982   1.3056   29.922   3.2751   24.079   2.7111 5.843021 4.251567 
1 1 1  -25   25   19 o   45.577   1.7852   20.810   1.0559   22.475   2.8324   19.821   1.6835   46.845   3.0232   44.309   1.8997 2.535450 3.570462 
1 1 1  -25   25   20 o   35.477   2.0025   13.018   0.9694   11.815   2.2057   13.962   1.7295   33.871   3.2560   37.083   2.3320 -3.212143 4.004940 
1 1 1  -25   25   21 o   30.698   1.9630   9.6299   0.8425   9.7690   1.8524   9.5140   1.5452   30.842   3.0031   30.554   2.5287 0.2880344 3.925931 
1 1 1  -25   25   22 o   8.5172   2.7838  -1.0621   0.7561  -0.6574   1.7910  -1.3578   1.3087   9.7400   4.3822   7.2944   3.4343 2.445676 5.567604 
1 1 1  -25   25   23 o   58.519   1.6436   34.762   1.3211   35.918   3.0966   33.903   2.3040   59.218   2.6145   57.820   1.9924 1.397717 3.287156 
1 1 1  -25   25   24 o   18.357   3.3283   3.8088   0.8932   5.0043   1.7848   2.6112   1.7879   21.262   4.3474   15.453   5.0410 5.808698 6.656680 
1 1 1  -25   25   25 o   30.147   2.6728   9.4960   1.1183   11.271   2.6204   8.1746   1.9507   32.438   4.0391   27.856   3.5014 4.581991 5.345528 
1 1 1  -25   25   26 f   15.110   3.6856   2.3690   0.9854   3.6495   2.1135   1.2503   1.8463   17.664   5.4454   12.556   4.9682 5.107269 7.371257 
1 1 1  -25   25   27 o   17.490   3.8906   3.5748   1.0743   3.3147   2.4054   3.7847   1.9415   16.973   5.8441   18.006   5.1375 -1.032799 7.781192 
1 1 1  -25   25   28 o   28.770   3.0988   9.2094   1.2534   8.9887   2.6358   9.4095   2.3900   28.248   4.6654   29.291   4.0797 -1.043213 6.197576 
1 1 1  -25   25   29 o   27.672   2.9565   8.4870   1.1536   9.4894   2.3931   7.5540   2.2272   29.312   4.0822   26.032   4.2779 3.279917 5.913059 
1 1 1  -25   25   30 f   36.643   2.8071   14.953   1.4530   14.368   2.9276   15.529   2.8846   35.820   4.0865   37.466   3.8496 -1.645657 5.614225 
1 1 1  -25   25   31 o   11.134   3.5268  -0.2733   1.0915   1.4346   2.7095  -1.4254   1.8278   13.610   5.7599   8.6584   4.0714 4.951957 7.053561 
1 1 1  -25   25   32 o   20.313   4.2147   5.5534   1.3040   6.0027   2.3531   4.9951   2.9245   21.697   5.4303   18.928   6.4472 2.768824 8.429402 
1 1 1  -25   26    1 o   41.601   1.6290   16.860   0.9116   20.653   2.3562   14.466   1.4868   45.258   2.6031   37.945   1.9592 7.312752 3.258033 
1 1 1  -25   26    2 o   75.950   1.4636   58.076   1.5247   57.330   3.5389   58.641   2.6788   75.464   2.3448   76.435   1.7523 -0.9706802 2.927224 
1 1 1  -25   26    3 o   16.894   3.8441   2.6443   1.0090   0.4239   3.5482   3.5267   1.4100   15.530   6.5827   18.259   3.9721 -2.729005 7.688296 
1 1 1  -25   26    4 o   38.958   2.4670   15.828   0.8669   14.589   3.5604   16.226   1.1459   37.684   4.7241   40.232   1.4241 -2.547924 4.934052 
1 1 1  -25   26    5 o   72.842   2.0117   49.024   1.4518   63.956   5.9535   44.209   1.9200   79.280   3.7547   66.404   1.4457 12.87644 4.023453 
1 1 1  -25   26    6 o   27.821   2.5625   9.5789   0.6809   4.7124   2.0244   12.045   1.0260   20.985   4.9065   34.658   1.4802 -13.67326 5.124919 
1 1 1  -25   26    7 f   24.259   3.6133   5.2111   0.8020   8.5279   3.7540   4.3100   1.0199   27.839   6.7929   20.678   2.4662 7.161573 7.226695 
1 1 1  -25   26    8 o   20.399   3.4234   5.0504   0.7857   1.0230   3.3546   6.2822   1.0260   15.806   6.5320   24.993   2.0527 -9.186824 6.846898 
1 1 1  -25   26    9 o   94.861   2.0445   88.291   2.1826   98.454   7.3083   83.964   3.1119   98.276   3.7183   91.446   1.7015 6.829384 4.089080 
1 1 1  -25   26   10 o   22.761   3.7488   5.3262   0.7706   5.4958   3.6495   5.2808   0.9769   22.618   7.1880   22.905   2.1325 -0.2870140 7.497666 
1 1 1  -25   26   11 o   18.534   3.3069   2.9986   0.6212   5.4098   2.7218   2.2856   0.8049   22.276   5.9817   14.793   2.8217 7.483619 6.613851 
1 1 1  -25   26   12 o   22.898   2.4575   5.4464   0.6910   5.3361   1.8678   5.5112   1.0967   22.423   4.3190   23.374   2.3460 -0.9513683 4.915048 
1 1 1  -25   26   13 o   35.928   1.6417   12.559   0.7883   15.597   2.0736   10.697   1.2718   39.257   2.6411   32.599   1.9507 6.657936 3.283352 
1 1 1  -25   26   14 o   38.603   1.5031   14.472   0.7848   18.570   2.0183   11.864   1.2841   42.873   2.3538   34.333   1.8701 8.540314 3.006242 
1 1 1  -25   26   15 o   43.917   1.6084   19.325   0.9686   20.607   2.3040   18.395   1.6712   45.105   2.5540   42.728   1.9556 2.376606 3.216743 
1 1 1  -25   26   16 o   28.666   2.2548   8.1519   0.8359   9.4771   2.3040   7.3974   1.3117   30.308   3.8009   27.024   2.4270 3.284374 4.509680 
1 1 1  -25   26   17 o   28.041   2.5250   8.0652   0.8768   8.2084   2.4852   7.9872   1.3548   28.011   4.4362   28.070   2.4131 -0.5969810E-01 5.050078 
1 1 1  -25   26   18 o   45.517   1.5782   20.790   0.9969   22.779   2.3040   19.274   1.7572   47.363   2.4323   43.672   2.0118 3.691067 3.156493 
1 1 1  -25   26   19 o   20.386   2.7504   4.3564   0.7437   5.3023   1.8033   3.6925   1.2657   22.159   4.2208   18.614   3.5277 3.544441 5.500896 
1 1 1  -25   26   20 o   12.303   2.9513   0.8007   0.7898  -1.8432   1.8647   2.7433   1.3701   8.7387   4.1100   15.867   4.2365 -7.127894 5.902567 
1 1 1  -25   26   21 o   12.930   3.1291   1.6236   0.7095   1.0015   1.4408   2.2272   1.3978   11.461   4.4242   14.399   4.4262 -2.938378 6.258152 
1 1 1  -25   26   22 o   32.171   2.1208   10.462   0.9471   12.991   2.2241   8.5862   1.6497   35.444   3.1375   28.897   2.8544 6.547113 4.241592 
1 1 1  -25   26   23 o   12.162   3.5931   0.6180   0.9598   1.5759   2.5252   0.0307   1.5483   14.411   5.7734   9.9130   4.2789 4.498260 7.186140 
1 1 1  -25   26   24 o   13.469   3.4577   1.7726   0.8476   2.0552   1.8217   1.5268   1.5852   14.192   5.0660   12.747   4.7073 1.445405 6.915390 
1 1 1  -25   26   25 o   9.0047   2.9640  -1.0568   0.8394  -1.1827   2.2149  -0.9800   1.3517   10.193   4.6916   7.8162   3.6234 2.377081 5.927908 
1 1 1  -25   26   26 o   9.7232   3.0389  -0.5556   0.8439   0.6912   1.8248  -1.6282   1.5698   11.575   4.8025   7.8716   3.7251 3.703248 6.077883 
1 1 1  -25   26   27 o   17.271   3.9235   3.3449   1.1326   5.4958   2.5467   1.6220   2.0398   21.136   5.8360   13.405   5.2457 7.730926 7.847043 
1 1 1  -25   26   28 f   16.326   4.1759   3.1008   1.2398   2.8877   2.7587   3.2747   2.2518   16.081   6.1439   16.572   5.6572 -0.4903240 8.351788 
1 1 1  -25   26   29 o   28.098   3.2101   9.1483   1.2228   10.073   2.3316   8.1285   2.5713   30.219   3.8579   25.977   5.1317 4.241938 6.420131 
1 1 1  -25   26   30 o   12.188   3.6751   0.6063   1.1324  -0.4209   2.1350   1.7664   2.4115   10.523   4.7567   13.852   5.6035 -3.329481 7.350203 
1 1 1  -25   26   31 o   35.124   3.0000   14.227   1.4484   10.872   2.9030   17.569   2.8907   30.347   4.7831   39.900   3.6225 -9.553371 5.999993 
1 1 1  -25   26   32 o   12.404   4.8835   0.0000   0.0000  ?   ?    1.5206   1.7756  ?   ?    12.404   4.8835      ?      ? 
1 1 1  -25   27    1 o   91.781   1.4511   84.750   1.8677   84.394   4.0305   85.057   3.4806   91.562   2.2010   92.000   1.8916 -0.4388580 2.902133 
1 1 1  -25   27    2 o   44.686   1.5522   20.350   0.9634   16.917   1.9968   23.550   1.8616   40.965   2.4372   48.406   1.9229 -7.441189 3.104454 
1 1 1  -25   27    3 o   66.306   2.1277   45.827   1.3882   41.730   5.1425   47.343   1.9016   63.896   4.0241   68.716   1.3836 -4.820164 4.255366 
1 1 1  -25   27    4 o   12.520   3.0526   1.2892   0.5688   0.1075   2.3286   1.6712   0.7526   12.440   5.3050   12.599   3.0214 -0.1581478 6.105111 
1 1 1  -25   27    5 o   13.139   3.0339   1.4649   0.6120  -0.5868   2.4945   2.1320   0.8110   12.021   5.3054   14.258   2.9445 -2.237122 6.067735 
1 1 1  -25   27    6 o   15.776   3.9680   1.6126   0.6821   5.0780   3.5973   0.8018   0.8417   21.933   7.1504   9.6189   3.4426 12.31433 7.935968 
1 1 1  -25   27    7 o   24.965   3.5828   6.4858   0.6993   6.6662   3.5758   6.4420   0.8694   24.602   6.9570   25.328   1.7162 -0.7255020 7.165602 
1 1 1  -25   27    8 o   41.110   1.9527   15.565   0.8518   20.939   3.2440   13.652   1.1551   45.337   3.5777   36.883   1.5659 8.454712 3.905330 
1 1 1  -25   27    9 o   31.140   3.3494   9.3805   0.8140   11.667   4.0796   8.8105   1.0168   32.663   6.4752   29.617   1.7166 3.045973 6.698897 
1 1 1  -25   27   10 o   63.696   2.3829   39.533   1.3603   44.765   5.9873   37.994   1.7603   65.850   4.5462   61.541   1.4301 4.309071 4.765805 
1 1 1  -25   27   11 o   13.251   3.5824   1.1671   0.6559  -0.1997   3.4867   1.4838   0.8079   14.611   6.3653   11.891   3.2888 2.720152 7.164710 
1 1 1  -25   27   12 o   31.048   1.9255   9.8664   0.7186   9.4587   2.0951   10.079   1.0936   30.433   3.4422   31.663   1.7270 -1.230213 3.851099 
1 1 1  -25   27   13 o   46.312   1.6594   21.688   1.0066   21.596   2.5897   21.747   1.6466   46.129   2.8070   46.496   1.7707 -0.3666611 3.318845 
1 1 1  -25   27   14 o   13.478   3.1101   1.7837   0.6522   1.4961   1.8186   1.9446   1.0168   13.422   5.0249   13.533   3.6661 -0.1118822 6.220143 
1 1 1  -25   27   15 o   32.229   1.6372   10.142   0.6983   12.362   1.8678   8.8166   1.1151   34.882   2.6773   29.576   1.8852 5.306030 3.274405 
1 1 1  -25   27   16 o   30.599   1.7842   9.2834   0.7421   10.924   1.8524   8.1869   1.2380   32.744   2.8286   28.454   2.1754 4.289673 3.568427 
1 1 1  -25   27   17 o   38.093   1.6755   14.561   0.8452   15.523   2.1750   13.950   1.3824   39.005   2.7881   37.182   1.8590 1.822563 3.351008 
1 1 1  -25   27   18 o   9.5849   2.9519  -0.0811   0.7065  -0.4854   1.8924   0.1597   1.1274   10.302   4.5744   8.8675   3.7323 1.434911 5.903826 
1 1 1  -25   27   19 o   12.250   3.2099   1.2893   0.7447   0.9738   1.5821   1.5698   1.4070   11.762   4.6162   12.739   4.4615 -0.9775743 6.419897 
1 1 1  -25   27   20 o   30.158   2.4553   9.7453   0.9378   8.2022   2.3931   10.740   1.5421   27.835   4.2988   32.482   2.3738 -4.647638 4.910653 
1 1 1  -25   27   21 o   18.082   3.4195   3.6335   0.8558   3.3393   2.2886   3.8093   1.3670   17.394   5.7034   18.770   3.7743 -1.375685 6.839097 
1 1 1  -25   27   22 o   21.551   2.8668   4.9555   0.8494   6.4635   1.8862   3.7202   1.5452   24.765   3.8083   18.337   4.2861 6.428049 5.733555 
1 1 1  -25   27   23 o   30.121   2.4242   9.3456   0.9669   10.396   2.5098   8.6876   1.5729   31.208   4.0211   29.034   2.7086 2.173672 4.848324 
1 1 1  -25   27   24 o   35.240   2.1309   13.293   1.0126   10.052   2.1780   16.110   1.8924   30.849   3.5302   39.631   2.3875 -8.781385 4.261702 
1 1 1  -25   27   25 o   21.246   3.5901   5.2023   1.0542   5.7201   2.3562   4.7831   1.9077   22.047   5.3830   20.445   4.7517 1.601994 7.180246 
1 1 1  -25   27   26 o   17.029   2.7404   2.8612   0.8378  -0.4209   1.5790   6.5710   1.7848   9.2371   4.1366   24.820   3.5955 -15.58317 5.480838 
1 1 1  -25   27   27 o   27.980   3.3899   9.1108   1.2671   7.5479   2.7249   10.469   2.3685   24.907   5.6056   31.052   3.8137 -6.145069 6.779886 
1 1 1  -25   27   28 o   11.005   3.5017  -0.2232   1.0337   0.7526   2.7771  -0.8018   1.6466   13.136   5.7010   8.8736   4.0678 4.262151 7.003461 
1 1 1  -25   27   29 o   23.563   3.3645   6.6273   1.0934   8.0425   2.1228   5.1241   2.2548   26.914   3.9436   20.212   5.4522 6.702221 6.728920 
1 1 1  -25   27   30 o   15.749   3.9822   2.9603   1.1664   4.0827   2.3040   1.8094   2.3624   17.794   5.7169   13.704   5.5451 4.089715 7.964380 
1 1 1  -25   27   31 o   16.838   3.9614   3.5139   1.2029   1.6374   2.4607   5.3084   2.3531   13.474   5.5829   20.201   5.6216 -6.727056 7.922777 
1 1 1  -25   27   32 o   17.087   6.1038   0.0000   0.0000  ?   ?    4.0673   2.6450  ?   ?    17.087   6.1038      ?      ? 
1 1 1  -25   28    1 o   57.836   1.2784   33.011   1.0284   40.483   2.3931   27.381   1.8033   63.460   1.8855   52.212   1.7269 11.24801 2.556804 
1 1 1  -25   28    2 o   67.175   2.0680   43.960   1.5589   50.362   5.2808   41.278   2.2118   70.242   3.7590   64.108   1.7251 6.133163 4.135939 
1 1 1  -25   28    3 o   40.783   1.9255   17.062   0.7750   16.285   2.9061   17.344   1.0568   39.969   3.6355   41.598   1.2702 -1.628963 3.851014 
1 1 1  -25   28    4 o   41.079   2.3958   15.514   0.8042   20.263   4.0827   14.349   1.0015   44.327   4.6052   37.832   1.3236 6.495533 4.791602 
1 1 1  -25   28    5 o   37.009   2.4526   13.102   0.8077   15.609   3.6372   12.386   1.0383   38.881   4.6774   35.137   1.4775 3.743740 4.905234 
1 1 1  -25   28    6 o   33.545   3.3244   12.775   0.7776   10.236   3.8584   13.415   0.9738   30.513   6.5142   36.578   1.3312 -6.065641 6.648790 
1 1 1  -25   28    7 o   21.904   2.8280   4.9051   0.6143   5.2439   2.3194   4.7831   0.8356   22.000   5.3216   21.809   1.9157 0.1914959 5.655900 
1 1 1  -25   28    8 o   16.858   3.9535   2.1997   0.6754   4.7462   3.6372   1.6189   0.8294   21.319   7.1900   12.397   3.2901 8.922340 7.906986 
1 1 1  -25   28    9 o   32.000   2.5001   11.130   0.7386   9.1392   2.8385   11.830   0.9984   29.665   4.7842   34.334   1.4539 -4.668783 5.000292 
1 1 1  -25   28   10 o   31.050   3.3251   9.9723   0.7814   10.519   3.8554   9.8335   0.9800   30.810   6.4632   31.290   1.5659 -0.4802780 6.650232 
1 1 1  -25   28   11 o  128.618   2.4430  160.819   3.2013  188.393   12.270  151.084   4.3315  134.676   4.5552  122.560   1.7671 12.11587 4.885968 
1 1 1  -25   28   12 o   33.587   1.5496   11.560   0.6803   10.605   1.7080   12.193   1.1305   32.345   2.6403   34.829   1.6229 -2.483383 3.099211 
1 1 1  -25   28   13 o   18.596   2.7127   3.5286   0.6561   4.6909   1.7142   2.8078   1.0629   20.920   4.2449   16.273   3.3787 4.646662 5.425403 
1 1 1  -25   28   14 o   19.631   3.0908   3.9078   0.7437   5.1179   2.2456   3.3085   1.1121   21.549   5.2512   17.712   3.2615 3.837275 6.181618 
1 1 1  -25   28   15 o   21.297   2.9684   4.4742   0.7735   6.5956   2.3286   3.4191   1.1581   24.612   4.9045   17.982   3.3453 6.629717 5.936744 
1 1 1  -25   28   16 o   44.008   1.6685   19.490   0.9570   20.370   2.5221   18.951   1.5421   44.664   2.8234   43.351   1.7787 1.312386 3.336979 
1 1 1  -25   28   17 o   12.696   3.1759   1.4743   0.7136   0.9093   1.8063   1.8432   1.1796   12.168   4.8795   13.223   4.0665 -1.055160 6.351878 
1 1 1  -25   28   18 o   41.771   1.7762   17.311   0.9821   20.051   2.5897   15.636   1.5821   44.231   2.9275   39.312   2.0122 4.918350 3.552341 
1 1 1  -25   28   19 o   18.345   2.9834   3.6631   0.7295   3.6833   1.8155   3.6495   1.2196   18.193   4.8855   18.496   3.4256 -0.3031807 5.966790 
1 1 1  -25   28   20 o   26.152   2.3082   7.0950   0.8443   6.9642   1.8309   7.2069   1.5667   25.847   3.5418   26.456   2.9609 -0.6090698 4.616425 
1 1 1  -25   28   21 f   19.250   3.6420   3.9648   0.9726   6.0826   2.5405   2.6511   1.5759   22.977   5.5769   15.524   4.6854 7.452031 7.283923 
1 1 1  -25   28   22 o   27.594   2.6565   7.9749   1.0210   10.313   2.2702   6.0641   1.8555   31.285   3.6282   23.903   3.8813 7.382545 5.313066 
1 1 1  -25   28   23 o   26.176   2.8888   6.9852   0.9928   10.872   2.6481   4.6541   1.5882   31.782   4.1660   20.571   4.0032 11.21097 5.777670 
1 1 1  -25   28   24 o   16.949   3.6295   3.3096   0.9446   3.6403   1.9476   2.9983   1.8340   17.695   5.1772   16.202   5.0883 1.493383 7.259083 
1 1 1  -25   28   25 o   23.957   3.2252   6.3146   1.0616   8.1562   2.4084   4.8630   1.8985   27.293   4.4122   20.621   4.7054 6.671638 6.450428 
1 1 1  -25   28   26 o   10.287   3.1835  -0.0631   0.8719  -0.6543   1.5667   0.6789   1.9661   8.8589   4.0294   11.715   4.9296 -2.856153 6.366907 
1 1 1  -25   28   27 f   14.011   3.7721   1.9663   0.9898   2.5713   2.4883   1.5667   1.6435   15.364   5.8453   12.658   4.7694 2.706404 7.544152 
1 1 1  -25   28   28 o   15.959   3.9285   2.9850   1.1357   1.6374   2.2088   4.4114   2.3378   13.350   5.3783   18.567   5.7277 -5.216233 7.856962 
1 1 1  -25   28   29 f   15.425   3.6224   2.8113   0.9259   3.0812   1.5974   2.4392   2.2026   16.098   4.6820   14.752   5.5286 1.346251 7.244744 
1 1 1  -25   28   30 o   15.348   4.1059   2.7153   1.2730   3.9475   2.5068   1.4438   2.5866   17.318   5.9657   13.379   5.6431 3.938865 8.211835 
1 1 1  -25   28   31 o   14.446   5.8868   0.0000   0.0000  ?   ?    2.2702   2.6849  ?   ?    14.446   5.8868      ?      ? 
1 1 1  -25   29    1 o   12.633   2.9576   1.5277   0.6127   2.0890   1.3885   1.0844   1.0967   14.225   4.4195   11.041   3.9317 3.184431 5.915244 
1 1 1  -25   29    2 o   31.603   3.5807   13.032   0.7547   7.0011   3.6833   14.586   0.9492   25.062   7.0524   38.143   1.2443 -13.08116 7.161346 
1 1 1  -25   29    3 o   34.851   2.3732   10.800   0.6711   15.378   3.5144   9.7198   0.8294   38.571   4.5557   31.132   1.3321 7.439281 4.746473 
1 1 1  -25   29    4 o   27.205   3.5106   7.4525   0.6592   8.4818   3.7724   7.2346   0.7987   27.562   6.8619   26.849   1.4875 0.7135887 7.021258 
1 1 1  -25   29    5 o   38.098   2.0978   16.728   0.7383   10.976   2.6327   18.970   1.0260   32.693   4.0264   43.504   1.1793 -10.81098 4.195556 
1 1 1  -25   29    6 o   38.423   2.2493   13.688   0.6950   17.480   3.5666   12.770   0.8632   41.155   4.3331   35.691   1.2093 5.464157 4.498679 
1 1 1  -25   29    7 o   47.260   2.3783   19.048   0.8150   29.571   4.9183   16.957   0.9769   53.391   4.6059   41.128   1.1876 12.26282 4.756530 
1 1 1  -25   29    8 o   29.503   2.0722   7.7070   0.5681   11.317   2.5866   6.6908   0.7281   33.185   3.8972   25.820   1.4099 7.365406 4.144423 
1 1 1  -25   29    9 o   11.943   3.8387  -1.5513   1.3993  -3.7110   3.6557  -0.2120   2.2671   12.095   5.7079   11.790   5.1345 0.3052197 7.677442 
1 1 1  -25   29   10 o   76.786   2.1933   57.117   1.5772   66.195   6.6509   54.294   2.0675   80.029   4.1553   73.544   1.4056 6.484879 4.386607 
1 1 1  -25   29   11 o   49.879   2.1930   21.878   0.9303   32.434   4.6787   19.258   1.1612   55.952   4.1809   43.805   1.3254 12.14735 4.385980 
1 1 1  -25   29   12 f   51.206   1.4418   25.735   0.9585   29.614   2.6204   23.498   1.5114   54.069   2.4232   48.344   1.5632 5.724823 2.883677 
1 1 1  -25   29   13 o   20.293   2.7249   4.4049   0.6577   4.1073   1.9046   4.5619   1.0045   19.365   4.9090   21.221   2.3668 -1.856220 5.449794 
1 1 1  -25   29   14 o   50.145   1.4237   25.022   0.9626   27.537   2.4084   23.347   1.6036   52.135   2.3098   48.155   1.6650 3.979923 2.847387 
1 1 1  -25   29   15 o   14.563   3.3123   2.1041   0.6899   2.4177   2.1596   1.9569   1.0138   15.612   5.5215   13.515   3.6604 2.097288 6.624629 
1 1 1  -25   29   16 f   48.373   1.6659   23.233   0.9917   25.590   2.9184   22.020   1.5022   49.991   2.9189   46.756   1.6064 3.234524 3.331793 
1 1 1  -25   29   17 o   42.068   1.7353   17.359   0.9565   21.065   2.6051   15.209   1.5114   45.352   2.8720   38.785   1.9485 6.567852 3.470601 
1 1 1  -25   29   18 o   11.354   3.2172   0.7986   0.7525   0.6881   1.9261   0.8694   1.2349   12.020   4.9568   10.688   4.1028 1.332940 6.434447 
1 1 1  -25   29   19 o   43.097   1.8174   18.503   1.0137   21.080   2.7740   17.019   1.5974   45.201   3.0685   40.992   1.9485 4.208717 3.634876 
1 1 1  -25   29   20 o   15.219   3.4462   2.4925   0.8355   2.2487   1.9661   2.6726   1.4531   14.869   5.2674   15.569   4.4452 -0.7001286 6.892381 
1 1 1  -25   29   21 o   15.245   3.4759   2.2845   0.8459   4.2332   2.1719   1.0414   1.3855   19.149   5.4242   11.340   4.3479 7.808627 6.951700 
1 1 1  -25   29   22 o   25.071   2.5786   6.4649   0.8913   8.6661   2.1473   4.9029   1.5237   28.575   3.7573   21.566   3.5327 7.009537 5.157245 
1 1 1  -25   29   23 o   19.586   3.8161   4.3483   1.0736   6.3467   2.6204   2.9614   1.8186   23.050   5.7071   16.122   5.0676 6.927523 7.632301 
1 1 1  -25   29   24 o   12.506   3.3951   1.3491   0.8469   1.6404   1.6650   1.0476   1.7234   13.041   4.8228   11.970   4.7798 1.071293 6.790136 
1 1 1  -25   29   25 o   15.390   3.3566   2.0579   0.9716  -0.6144   1.7541   5.3760   2.1780   9.4741   4.2956   21.305   5.1591 -11.83107 6.713273 
1 1 1  -25   29   26 o   14.107   3.2472   1.4833   0.8935   4.6541   2.0582  -0.9492   1.5790   19.686   5.1636   8.5276   3.9390 11.15837 6.494482 
1 1 1  -25   29   27 o   18.331   3.8038   4.1620   1.0769   3.2410   2.2333   5.0196   2.0797   16.335   5.6306   20.327   5.1159 -3.991177 7.607633 
1 1 1  -25   29   28 o   16.724   4.1201   3.3841   1.2563   2.0982   2.7034   4.5005   2.3470   14.627   5.9262   18.820   5.7255 -4.193545 8.240231 
1 1 1  -25   29   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   29   30 o   18.798   4.3716   4.7890   1.3890   6.2669   2.8232   3.3577   2.7341   21.386   6.2256   16.211   6.1389 5.174433 8.743264 
1 1 1  -25   30    1 o   27.241   3.5466   9.7026   0.8230   4.6602   3.3546   11.342   1.0906   20.887   6.9050   33.596   1.6231 -12.70870 7.093188 
1 1 1  -25   30    2 o   89.094   2.0043   75.954   1.7110   90.400   7.0932   71.363   2.2548   93.850   3.7790   84.337   1.3368 9.512459 4.008513 
1 1 1  -25   30    3 o   29.624   1.9228   7.5658   0.5821   12.260   2.4361   6.0918   0.7649   34.622   3.5182   24.627   1.5530 9.994974 3.845691 
1 1 1  -25   30    4 o   19.540   3.1020   4.2243   0.5387   3.3546   2.5221   4.4605   0.6851   18.011   5.9872   21.068   1.6258 -3.057512 6.204004 
1 1 1  -25   30    5 f   12.778   3.7669   0.7985   0.5105   1.9968   3.6741   0.6052   0.5929   17.332   6.9555   8.2239   2.8946 9.107998 7.533746 
1 1 1  -25   30    6 o   31.855   2.7877   9.8684   0.6007   11.382   3.5789   9.5631   0.7219   32.825   5.4515   30.884   1.1687 1.940544 5.575346 
1 1 1  -25   30    7 o   37.860   2.1414   14.997   0.6572   13.870   3.0382   15.308   0.8387   36.639   4.1462   39.082   1.0730 -2.443092 4.282765 
1 1 1  -25   30    8 o   34.083   2.9016   13.294   0.6850   10.310   3.3638   14.057   0.8602   30.722   5.6884   37.444   1.1486 -6.721638 5.803235 
1 1 1  -25   30    9 o   27.517   2.9783   8.6429   0.5974   6.8751   2.8508   9.1115   0.7557   24.897   5.8231   30.136   1.2538 -5.238298 5.956544 
1 1 1  -25   30   10 o   20.827   3.8097   4.6845   0.6249   3.5850   4.0090   4.8875   0.7404   19.614   7.4319   22.039   1.6796 -2.425064 7.619320 
1 1 1  -25   30   11 o   69.457   1.4495   47.392   1.2393   53.210   3.6710   44.427   1.8708   72.412   2.5348   66.502   1.4066 5.909203 2.898952 
1 1 1  -25   30   12 o   29.779   1.7651   8.9166   0.6082   9.2375   1.9169   8.7675   0.8909   30.029   3.1918   29.530   1.5085 0.4997234 3.530258 
1 1 1  -25   30   13 o   22.210   2.4983   3.7167   0.5968   11.560   2.5068   1.2657   0.7834   33.396   3.7530   11.023   3.2987 22.37320 4.996661 
1 1 1  -25   30   14 o   50.687   1.6984   27.265   1.0549   22.171   2.8170   30.314   1.6865   46.496   3.0293   54.879   1.5366 -8.382736 3.396752 
1 1 1  -25   30   15 o   42.035   1.4621   17.173   0.8063   21.249   2.2026   14.819   1.2718   45.724   2.4086   38.347   1.6583 7.376339 2.924273 
1 1 1  -25   30   16 o   23.915   2.5174   5.5871   0.7571   7.3175   2.2548   4.7124   1.1397   26.344   4.2796   21.485   2.6523 4.859129 5.034879 
1 1 1  -25   30   17 o   24.881   2.4759   6.2738   0.7914   7.1025   2.1842   5.8030   1.2411   25.928   4.2121   23.833   2.6037 2.094265 4.951845 
1 1 1  -25   30   18 o   47.946   1.5364   22.493   0.9941   28.723   2.5682   18.558   1.6220   53.071   2.4196   42.820   1.8940 10.25121 3.072710 
1 1 1  -25   30   19 o   43.988   1.9996   19.837   1.1255   20.192   3.0290   19.627   1.7910   44.003   3.4418   43.974   2.0364 0.2899170E-01 3.999141 
1 1 1  -25   30   20 o   30.304   2.1546   9.4067   0.8939   10.353   2.1504   8.7337   1.5299   31.452   3.4185   29.156   2.6236 2.296127 4.309221 
1 1 1  -25   30   21 o   33.993   1.9829   11.726   0.9173   13.409   2.2641   10.580   1.5421   35.856   3.1572   32.130   2.3998 3.725719 3.965720 
1 1 1  -25   30   22 o   25.597   2.7361   6.8249   0.9502   8.2975   2.3931   5.8552   1.5759   27.609   4.3339   23.585   3.3410 4.024012 5.472147 
1 1 1  -25   30   23 o   23.018   2.8668   5.7451   0.9113   6.4328   1.9784   5.1579   1.6896   24.434   4.0484   21.602   4.0601 2.831614 5.733609 
1 1 1  -25   30   24 o   15.722   3.7522   2.5143   1.1087   0.4792   2.2518   4.4882   2.1842   12.077   5.1855   19.367   5.4246 -7.290483 7.504380 
1 1 1  -25   30   25 o   17.559   3.8391   3.7000   1.1092   2.3777   2.5713   4.7032   1.9507   15.169   5.8990   19.949   4.9148 -4.779809 7.678113 
1 1 1  -25   30   26 o   21.825   3.2785   5.5757   0.9829   6.4481   1.9907   4.7247   1.9415   23.740   4.3552   19.911   4.9018 3.828815 6.557076 
1 1 1  -25   30   27 o   9.7973   3.1646  -1.1150   1.0154  -2.6358   1.9784   0.4884   2.0859   8.1203   3.9317   11.474   4.9598 -3.354066 6.329148 
1 1 1  -25   30   28 f   14.739   3.8035   2.2541   1.1352   3.7786   2.0920   0.4454   2.4822   17.352   5.4315   12.126   5.3259 5.225750 7.606936 
1 1 1  -25   30   29 o   9.4915   3.0318  -0.4400   0.8722  -0.9923   1.7142   0.1321   1.7756   8.7369   4.0618   10.246   4.5023 -1.509306 6.063673 
1 1 1  -25   30   30 o   10.172   4.5704   0.0000   0.0000  ?   ?   -0.1475   1.9415  ?   ?    10.172   4.5704      ?      ? 
1 1 1  -25   31    1 o   60.002   1.7523   34.767   1.0287   40.139   4.1288   32.984   1.3701   62.657   3.2947   57.347   1.1946 5.309731 3.504606 
1 1 1  -25   31    2 o   13.816   2.8166   1.8982   0.4898   0.6820   2.1320   2.2610   0.6359   12.665   5.2174   14.968   2.1243 -2.302601 5.633293 
1 1 1  -25   31    3 o   33.838   2.6665   11.522   0.6062   12.187   3.5482   11.385   0.7311   33.976   5.2216   33.701   1.0847 0.2751274 5.333039 
1 1 1  -25   31    4 o   54.918   2.0458   29.345   0.8830   33.027   4.4790   28.441   1.0998   56.564   3.9592   53.271   1.0322 3.292946 4.091539 
1 1 1  -25   31    5 o   26.722   2.8805   7.8164   0.4638   7.0349   2.7955   7.9718   0.5560   25.239   5.6761   28.206   0.9857 -2.966747 5.760997 
1 1 1  -25   31    6 o   54.152   2.2281   28.897   0.8203   31.620   4.8046   28.336   0.9892   55.122   4.3581   53.182   0.9300 1.939636 4.456269 
1 1 1  -25   31    7 o   35.620   2.7112   11.822   0.5074   14.997   4.0212   11.363   0.5806   37.558   5.3534   33.682   0.8619 3.875687 5.422372 
1 1 1  -25   31    8 o   10.929   2.8906   0.7834   0.3252  -0.4424   2.6020   0.9585   0.3717   12.289   5.4218   9.5682   2.0066 2.720610 5.781250 
1 1 1  -25   31    9 o   24.107   3.9482   5.0972   0.4248   8.1961   4.4206   4.7677   0.4700   26.409   7.8226   21.806   1.0777 4.603331 7.896473 
1 1 1  -25   31   10 o   45.500   2.2685   18.300   0.6920   26.192   4.4267   16.838   0.8202   50.016   4.4254   40.984   1.0007 9.031223 4.537085 
1 1 1  -25   31   11 o   28.111   2.1090   8.1835   0.5150   7.8858   2.2303   8.2729   0.6697   27.510   4.0535   28.713   1.1662 -1.202684 4.217970 
1 1 1  -25   31   12 o   44.628   1.5769   19.026   0.6977   22.782   2.7863   17.772   0.9308   47.170   2.9535   42.086   1.1059 5.083992 3.153724 
1 1 1  -25   31   13 o   20.134   2.1208   3.7046   0.5357   6.1655   1.6804   2.5528   0.7864   24.428   3.4395   15.841   2.4823 8.586654 4.241679 
1 1 1  -25   31   14 o   52.891   1.4369   27.683   0.9599   30.652   2.7187   26.063   1.4838   54.884   2.4768   50.897   1.4576 3.987309 2.873855 
1 1 1  -25   31   15 o   34.691   1.8090   11.510   0.7143   14.463   2.4361   10.285   1.0107   37.432   3.2540   31.949   1.5817 5.483242 3.618066 
1 1 1  -25   31   16 o   24.980   2.0099   5.9570   0.6545   8.6569   1.8678   4.5005   1.0076   28.939   3.2270   21.020   2.3968 7.919422 4.019755 
1 1 1  -25   31   17 o   22.489   3.0604   5.3978   0.8252   5.7262   2.4269   5.2285   1.2503   22.406   5.4584   22.572   2.7695 -0.1661072 6.120803 
1 1 1  -25   31   18 o   11.410   3.4245   0.4497   0.8019   1.2411   2.5467   0.0860   1.1704   13.998   5.7236   8.8213   3.7614 5.177121 6.848946 
1 1 1  -25   31   19 o   23.031   2.4510   5.5235   0.7907   6.0303   1.7572   5.1087   1.4377   23.921   3.6728   22.142   3.2466 1.779667 4.902048 
1 1 1  -25   31   20 o   13.149   3.3372   1.5528   0.8438   0.4332   1.8002   2.5405   1.5882   11.161   4.7077   15.138   4.7313 -3.976845 6.674412 
1 1 1  -25   31   21 o   21.279   2.9993   4.7512   0.8880   8.9057   2.2395   2.0214   1.4715   28.844   3.8820   13.714   4.5732 15.12996 5.998690 
1 1 1  -25   31   22 o   9.0145   3.0071  -1.3514   0.7186   0.6359   2.4146  -2.1934   1.0230   12.701   5.4087   5.3278   2.6300 7.373436 6.014278 
1 1 1  -25   31   23 o   34.749   2.0501   12.685   0.9899   11.621   2.1381   13.603   1.8432   33.215   3.2186   36.283   2.5400 -3.068867 4.100152 
1 1 1  -25   31   24 o   12.603   3.6460   1.1564   1.0051   1.1796   2.4115   1.1397   1.7234   13.217   5.5047   11.990   4.7823 1.227520 7.291931 
1 1 1  -25   31   25 o   14.810   2.8023   1.1804   0.8120  -2.0982   1.3517   6.1133   2.0337   6.6318   3.2221   22.988   4.5858 -16.35586 5.604578 
1 1 1  -25   31   26 o   20.464   3.4537   5.0581   0.9867   4.9367   1.9999   5.1763   1.9476   20.140   4.9853   20.789   4.7812 -0.6487808 6.907444 
1 1 1  -25   31   27 o   26.982   3.4853   8.7117   1.2600   7.3482   2.7587   9.8580   2.3194   24.081   5.7904   29.882   3.8808 -5.800930 6.970611 
1 1 1  -25   31   28 o   21.166   3.4873   5.6339   1.1145   8.0333   2.1350   3.0136   2.3316   26.710   3.9967   15.623   5.7159 11.08704 6.974597 
1 1 1  -25   31   29 o   15.993   3.8511   2.4430   1.1217   6.8536   2.9430  -0.2734   1.8125   22.217   6.3208   9.7701   4.4014 12.44667 7.702244 
1 1 1  -25   32    1 o   21.109   3.6825   5.1483   0.5611   3.1949   3.8308   5.4835   0.6574   18.855   7.2295   23.363   1.4069 -4.508623 7.365088 
1 1 1  -25   32    2 o   54.045   2.0903   28.320   0.8488   32.330   4.5312   27.396   1.0445   55.810   4.0595   52.281   0.9989 3.528328 4.180611 
1 1 1  -25   32    3 o   33.810   2.6843   8.8360   0.4521   16.659   4.1871   7.8889   0.5069   39.560   5.2921   28.061   0.9032 11.49934 5.368625 
1 1 1  -25   32    4 o   38.068   4.3068   15.924   1.9871   15.987   3.1304   15.815   5.4405   39.269   3.9858   36.868   7.6359 2.401443 8.613609 
1 1 1  -25   32    5 o   15.022   4.7786  -1.2306   2.1412  -0.4362   4.0090  -2.1412   4.5957   15.165   6.7054   14.878   6.8100 0.2877178 9.557113 
1 1 1  -25   32    6 o   47.434   3.7427   23.894   2.4987   20.604   4.7063   27.617   5.3268   43.931   5.3564   50.938   5.2288 -7.006237 7.485437 
1 1 1  -25   32    7 o   50.200   2.9109   26.367   2.0342   27.869   3.7816   24.619   4.4022   51.971   3.6382   48.430   4.5449 3.541199 5.821762 
1 1 1  -25   32    8 o   20.102   5.3313   3.7275   2.1138   5.9750   4.3868   1.6374   4.0796   22.967   7.8938   17.236   7.1679 5.731430 10.66260 
1 1 1  -25   32    9 o   38.392   4.1417   16.454   2.1175   18.589   3.9291   13.959   4.5926   41.923   4.6861   34.862   6.8304 7.060452 8.283332 
1 1 1  -25   32   10 o   36.922   3.8673   14.920   1.8632   14.724   4.5005   15.059   3.1795   35.947   6.4982   37.898   4.1949 -1.950821 7.734546 
1 1 1  -25   32   11 o   20.526   4.8274   4.6510   1.9507   4.6510   1.9507  ?   ?    20.526   4.8274  ?   ?       ?      ? 
1 1 1  -25   32   12 o   14.114   2.4648   2.2516   0.3257   1.2349   1.6558   2.5006   0.4055   12.452   4.7592   15.776   1.2852 -3.324851 4.929622 
1 1 1  -25   32   13 o   11.080   3.0346   0.8607   0.4679   1.0537   2.1780   0.8079   0.5960   13.170   5.3263   8.9905   2.9095 4.179993 6.069135 
1 1 1  -25   32   14 o   24.156   2.3249   6.1908   0.5790   5.9013   1.9507   6.3130   0.8233   23.292   4.3491   25.020   1.6453 -1.727304 4.649869 
1 1 1  -25   32   15 o   46.436   1.5253   21.800   0.8713   22.211   2.5037   21.581   1.3363   46.576   2.6877   46.296   1.4432 0.2800713 3.050684 
1 1 1  -25   32   16 o   48.230   1.6696   22.780   0.9603   26.653   3.0106   20.966   1.4100   50.860   2.9597   45.600   1.5461 5.259144 3.339170 
1 1 1  -25   32   17 o   10.302   2.8773   0.3340   0.5565   2.0705   1.7449  -0.4792   0.8172   14.234   4.9701   6.3702   2.9008 7.863949 5.754691 
1 1 1  -25   32   18 o   47.411   1.8844   23.197   1.1891   22.714   2.9399   23.525   1.9968   46.735   3.1453   48.086   2.0763 -1.350895 3.768761 
1 1 1  -25   32   19 o   37.743   1.9266   14.892   0.9492   13.802   2.3869   15.612   1.5759   36.314   3.2865   39.171   2.0116 -2.856674 3.853254 
1 1 1  -25   32   20 o   26.165   2.2009   6.9776   0.7958   9.0378   1.9046   5.4989   1.3670   29.350   3.2447   22.980   2.9745 6.370296 4.401760 
1 1 1  -25   32   21 o   24.030   3.3730   6.7761   1.0287   5.2593   2.6296   7.7506   1.6896   20.837   5.9899   27.224   3.1032 -6.386568 6.746009 
1 1 1  -25   32   22 o   19.543   3.3533   4.3259   0.9369   6.3867   2.0982   2.6634   1.6927   23.743   4.5820   15.343   4.8972 8.400800 6.706513 
1 1 1  -25   32   23 o   25.941   2.6088   7.1980   0.9496   8.5402   2.0920   6.0826   1.7388   28.121   3.7196   23.761   3.6588 4.360153 5.217518 
1 1 1  -25   32   24 o   8.3173   2.7852  -1.2988   0.7883  -1.5084   2.1074  -1.1735   1.2595   9.4511   4.4290   7.1834   3.3783 2.267664 5.570399 
1 1 1  -25   32   25 f   18.749   3.5913   4.2862   0.9795   3.6772   1.8924   4.9398   2.0306   17.350   5.1119   20.148   5.0455 -2.798630 7.182522 
1 1 1  -25   32   26 o   22.338   4.1106   6.3575   1.3094   6.1839   2.8355   6.5065   2.4330   21.691   6.2148   22.985   5.3819 -1.293961 8.221250 
1 1 1  -25   32   27 o   24.514   3.4594   7.2352   1.1599   6.9151   2.5528   7.5018   2.1258   23.294   5.5507   25.734   4.1304 -2.439470 6.918835 
1 1 1  -25   32   28 o   18.133   3.7953   4.1849   1.1059   5.8276   2.2211   2.5559   2.2026   21.552   5.2041   14.714   5.5258 6.837629 7.590632 
1 1 1  -25   32   29 o   7.3761   3.6331   0.0000   0.0000  ?   ?   -3.2287   1.8893  ?   ?    7.3761   3.6331      ?      ? 
1 1 1  -25   33    1 o   33.622   2.8269   8.8024   0.4641   16.629   4.3745   7.8735   0.5192   39.216   5.5775   28.028   0.9261 11.18725 5.653891 
1 1 1  -25   33    2 o   29.998   4.4745   9.5187   1.7540   5.9075   2.7802   15.692   4.7524   22.841   6.0059   37.155   6.6343 -14.31398 8.949025 
1 1 1  -25   33    3 f   35.035   4.1896   13.844   1.9459   11.016   4.2179   16.266   3.6127   30.798   7.0040   39.272   4.5995 -8.474651 8.379199 
1 1 1  -25   33    4 o   39.723   4.3572   17.682   2.3360   20.456   4.5220   14.718   4.8323   43.732   5.1701   35.714   7.0152 8.018288 8.714493 
1 1 1  -25   33    5 o   15.470   4.3615   1.6887   1.3829   1.1028   2.3409   2.5344   3.3792   13.631   5.5179   17.309   6.7561 -3.678468 8.723092 
1 1 1  -25   33    6 o   41.524   3.6560   18.266   2.0666   20.014   5.0227   17.043   3.5113   42.787   5.8695   40.261   4.3607 2.526115 7.312071 
1 1 1  -25   33    7 o   13.519   4.4478  -2.7793   1.9523  -4.6387   3.3331  -0.1505   4.7124   10.658   5.1505   16.381   7.2529 -5.722865 8.895606 
1 1 1  -25   33    8 o   43.843   3.9146   20.776   2.4146   19.099   4.4820   22.736   5.2347   42.061   5.3280   45.625   5.7366 -3.563885 7.829164 
1 1 1  -25   33    9 f   22.280   4.9303   5.4109   1.7792   8.8719   4.1011   2.7587   3.1427   27.271   7.3515   17.289   6.5715 9.981390 9.860533 
1 1 1  -25   33   10 o   40.216   4.4667   18.213   2.4688   19.378   4.8046   16.982   5.0780   42.110   5.7049   38.323   6.8746 3.786560 8.933444 
1 1 1  -25   33   11 f   21.752   4.8554   5.2347   2.0582   5.2347   2.0582  ?   ?    21.752   4.8554  ?   ?       ?      ? 
1 1 1  -25   33   12 o   12.041   4.9089   0.7803   1.8678   0.7803   1.8678  ?   ?    12.041   4.9089  ?   ?       ?      ? 
1 1 1  -25   33   13 f   23.164   4.3899   5.8552   1.9599   5.8552   1.9599  ?   ?    23.164   4.3899  ?   ?       ?      ? 
1 1 1  -25   33   14 o   19.122   5.5679   4.1533   2.2579   4.1533   2.2579  ?   ?    19.122   5.5679  ?   ?       ?      ? 
1 1 1  -25   33   15 o   21.033   2.4335   4.2866   0.5190   5.6893   1.9784   3.7878   0.7035   22.717   4.5148   19.349   1.8179 3.367477 4.867092 
1 1 1  -25   33   16 o   28.282   2.0070   7.9580   0.6629   9.1023   2.1197   7.4373   0.9646   29.455   3.5981   27.109   1.7791 2.346294 4.013931 
1 1 1  -25   33   17 o   24.204   2.9955   6.9462   0.7504   4.9889   2.4054   7.8336   1.0906   20.639   5.6600   27.769   1.9636 -7.130428 5.990953 
1 1 1  -25   33   18 o   13.037   3.3362   1.6243   0.7418   2.0183   1.9814   1.3885   1.1858   14.285   5.2650   11.789   4.0990 2.496623 6.672470 
1 1 1  -25   33   19 o   22.360   3.1442   5.9054   0.8424   4.3315   2.3747   6.7707   1.3056   19.088   5.7496   25.632   2.5468 -6.544201 6.288435 
1 1 1  -25   33   20 o   10.848   3.1509   0.3345   0.7091   2.0521   2.0490  -0.5745   1.0844   14.353   5.3416   7.3438   3.3435 7.009260 6.301753 
1 1 1  -25   33   21 o   13.289   3.6307   1.5605   0.9478   1.3148   2.3777   1.7234   1.5759   13.517   5.5293   13.062   4.7069 0.4552164 7.261400 
1 1 1  -25   33   22 o   35.799   2.1045   13.387   1.0493   14.312   2.3747   12.654   1.8801   36.747   3.2311   34.852   2.6972 1.895210 4.208923 
1 1 1  -25   33   23 o   13.131   3.6777   1.4558   1.0193   0.8172   2.4699   1.9046   1.7357   12.779   5.4570   13.483   4.9317 -0.7041330 7.355320 
1 1 1  -25   33   24 o   15.063   3.6561   2.6449   0.9319   2.8877   2.0828   2.4484   1.6865   15.585   5.4312   14.541   4.8960 1.044357 7.312198 
1 1 1  -25   33   25 o   28.809   2.5446   9.0048   1.0324   8.1623   1.9292   9.9748   2.2211   27.418   3.5181   30.200   3.6773 -2.781509 5.089189 
1 1 1  -25   33   26 o   8.7411   2.9309  -1.5158   0.9118  -0.8755   2.1995  -1.9692   1.5575   10.113   4.6629   7.3689   3.5521 2.744458 5.861710 
1 1 1  -25   33   27 o   22.837   3.3019   6.3891   1.0468   8.5186   2.0398   4.1441   2.1504   27.731   3.6779   17.944   5.4848 9.787115 6.603737 
1 1 1  -25   33   28 o   17.979   5.8273   0.0000   0.0000  ?   ?    4.3745   2.3900  ?   ?    17.979   5.8273      ?      ? 
1 1 1  -25   34    1 o   39.469   3.8290   17.136   1.8528   17.584   2.9737   16.395   4.9152   41.184   3.6102   37.753   6.7536 3.431084 7.657954 
1 1 1  -25   34    2 o   15.494   4.6498   0.8830   1.7642   0.3748   3.9168   1.2995   3.2102   15.572   6.7647   15.415   6.3814 0.1566839 9.299613 
1 1 1  -25   34    3 o   18.572   5.1625   2.8939   2.0249   4.1902   3.9322   1.5176   4.1748   20.049   7.4120   17.095   7.1880 2.953484 10.32498 
1 1 1  -25   34    4 o   29.613   5.1066   10.251   2.0153   9.8826   3.2625   10.847   5.2715   29.728   5.6901   29.498   8.4813 0.2306423 10.21322 
1 1 1  -25   34    5 o   16.808   4.5795   1.9957   1.6059   4.5681   3.5389  -0.1413   2.9399   20.362   7.0811   13.255   5.8089 7.107435 9.158929 
1 1 1  -25   34    6 o   31.929   5.2358   12.133   2.3181   12.131   4.5035   12.134   4.7770   32.065   7.1996   31.793   7.6039 0.2716732 10.47154 
1 1 1  -25   34    7 o   29.934   5.1264   10.815   2.1695   12.733   3.9875   8.5248   4.7585   33.513   6.1811   26.355   8.1800 7.158293 10.25273 
1 1 1  -25   34    8 o   18.663   5.0086   3.3567   1.8130   4.2516   3.9199   2.5866   3.3731   20.063   7.4037   17.263   6.7476 2.799730 10.01722 
1 1 1  -25   34    9 o   21.884   5.4817   5.3594   2.1869   6.9673   4.1349   3.5543   4.6418   24.065   7.6514   19.704   7.8519 4.360817 10.96341 
1 1 1  -25   34   10 o   44.197   3.2617   20.564   2.0101   17.861   3.5635   24.063   4.6111   41.068   4.3385   47.326   4.8716 -6.257915 6.523440 
1 1 1  -25   34   11 o   13.162   4.5929   1.7111   1.4899   1.7111   1.4899  ?   ?    13.162   4.5929  ?   ?       ?      ? 
1 1 1  -25   34   12 o   33.920   3.2106   11.904   2.1780   11.904   2.1780  ?   ?    33.920   3.2106  ?   ?       ?      ? 
1 1 1  -25   34   13 o   15.486   5.7470   2.3163   2.3685   2.3163   2.3685  ?   ?    15.486   5.7470  ?   ?       ?      ? 
1 1 1  -25   34   14 o   33.466   2.9328   11.554   1.9630   11.554   1.9630  ?   ?    33.466   2.9328  ?   ?       ?      ? 
1 1 1  -25   34   15 o   10.647   4.8106  -0.7465   2.1811  -0.7465   2.1811  ?   ?    10.647   4.8106  ?   ?       ?      ? 
1 1 1  -25   34   16 o   38.408   3.0474   15.329   2.3409   15.329   2.3409  ?   ?    38.408   3.0474  ?   ?       ?      ? 
1 1 1  -25   34   17 o   25.909   2.1608   6.9021   0.6500   7.2407   2.0337   6.7430   0.9554   26.046   3.9039   25.773   1.8535 0.2737255 4.321595 
1 1 1  -25   34   18 o   21.584   3.3924   5.3301   1.0100   4.6510   2.3163   5.8552   1.7910   19.775   5.6016   23.393   3.8281 -3.617559 6.784727 
1 1 1  -25   34   19 o   13.388   3.3379   1.8103   0.7586   2.2702   1.8801   1.4991   1.2718   14.614   5.1535   12.162   4.2435 2.451447 6.675756 
1 1 1  -25   34   20 o   16.618   3.5127   3.0297   0.7989   3.6465   2.4484   2.7310   1.1858   17.575   5.8990   15.661   3.8156 1.914547 7.025500 
1 1 1  -25   34   21 o   16.215   3.5210   3.0335   0.8606   3.1058   2.1719   2.9860   1.4254   16.292   5.5560   16.139   4.3266 0.1528397 7.041917 
1 1 1  -25   34   22 o   19.662   3.7708   4.1337   0.9916   8.0486   2.9891   2.1903   1.4838   25.365   5.9821   13.959   4.5923 11.40661 7.541520 
1 1 1  -25   34   23 f   33.890   2.7204   13.049   1.1447   10.672   2.9338   14.570   1.8770   30.388   4.8272   37.392   2.5099 -7.004766 5.440745 
1 1 1  -25   34   24 o   12.507   3.2705   1.2662   0.8402  -0.2150   1.5852   2.9368   1.7879   9.3739   4.1727   15.640   5.0372 -6.266582 6.540997 
1 1 1  -25   34   25 o   10.170   3.2092  -0.0762   0.8193   1.0168   2.3439  -0.6636   1.2595   12.594   5.3448   7.7463   3.5538 4.847189 6.418475 
1 1 1  -25   34   26 o   24.090   3.0363   6.6960   1.0064   7.0134   2.1658   6.4205   1.8801   24.264   4.6290   23.916   3.9305 0.3470325 6.072590 
1 1 1  -25   34   27 o   16.541   4.0842   3.4013   1.1700   1.9169   2.0152   5.4559   2.7894   13.358   5.2167   19.724   6.2857 -6.366205 8.168453 
1 1 1  -25   35    1 o   38.283   4.3527   16.399   2.2976   14.134   4.2885   19.013   4.9490   35.147   6.3319   41.419   5.9743 -6.272289 8.705486 
1 1 1  -25   35    2 o   42.364   3.5932   19.465   2.1258   16.297   4.2731   22.601   4.2301   38.628   5.5312   46.100   4.5880 -7.472530 7.186380 
1 1 1  -25   35    3 o   21.175   5.3256   4.9393   2.0531   6.1870   3.7908   3.4652   4.4790   22.886   7.3312   19.465   7.7267 3.421387 10.65119 
1 1 1  -25   35    4 o   20.540   4.4265   3.1200   1.6893   10.558   4.1994  -1.8862   2.8262   29.772   7.1350   11.308   5.2410 18.46462 8.852993 
1 1 1  -25   35    5 o   29.213   4.9160   9.5567   1.8956   6.9335   3.0290   13.944   5.0657   24.487   6.1806   33.939   7.6464 -9.451817 9.831973 
1 1 1  -25   35    6 o   23.832   5.5577   6.8079   2.1918   5.3914   4.2056   8.3497   4.5773   21.689   7.7017   25.975   8.0148 -4.286551 11.11547 
1 1 1  -25   35    7 o   43.258   3.0183   19.574   1.8281   16.441   3.3024   23.458   4.0950   39.471   4.1833   47.045   4.3522 -7.574432 6.036691 
1 1 1  -25   35    8 f   27.767   5.4306   9.5799   2.2132   10.509   3.7724   8.2606   5.3545   30.008   6.4702   25.526   8.7237 4.481888 10.86122 
1 1 1  -25   35    9 o   12.852   4.2428  -1.9833   1.7026  -2.6266   2.7341  -0.9216   4.5128   10.460   4.9362   15.245   6.9021 -4.784863 8.485630 
1 1 1  -25   35   10 o   12.898   5.0670   1.2534   1.9077   1.2534   1.9077  ?   ?    12.898   5.0670  ?   ?       ?      ? 
1 1 1  -25   35   11 o   29.799   4.3246   9.4618   2.5774   9.4618   2.5774  ?   ?    29.799   4.3246  ?   ?       ?      ? 
1 1 1  -25   35   12 o   11.664   4.9891   0.2734   2.0705   0.2734   2.0705  ?   ?    11.664   4.9891  ?   ?       ?      ? 
1 1 1  -25   35   13 o   17.324   5.1602   3.3884   1.9200   3.3884   1.9200  ?   ?    17.324   5.1602  ?   ?       ?      ? 
1 1 1  -25   35   14 o   28.553   4.7286   8.9026   2.7003   8.9026   2.7003  ?   ?    28.553   4.7286  ?   ?       ?      ? 
1 1 1  -25   35   15 o   5.7213   2.8606  -3.7171   1.3855  -3.7171   1.3855  ?   ?    5.7213   2.8606  ?   ?       ?      ? 
1 1 1  -25   35   16 o   19.919   6.0095   4.7555   2.5928   4.7555   2.5928  ?   ?    19.919   6.0095  ?   ?       ?      ? 
1 1 1  -25   35   17 o   34.123   3.7541   12.435   2.5620   12.435   2.5620  ?   ?    34.123   3.7541  ?   ?       ?      ? 
1 1 1  -25   35   18 o   14.979   3.0418   2.3774   0.5805   1.3732   2.4392   2.6911   0.7619   13.765   5.6104   16.194   2.3523 -2.428719 6.083604 
1 1 1  -25   35   19 o   17.402   2.7340   3.4957   0.6399   2.3777   1.6220   4.2240   1.0568   14.608   4.8014   20.196   2.6163 -5.587965 5.467979 
1 1 1  -25   35   20 o   14.861   3.6055   2.3925   0.8793   1.9599   2.5713   2.6173   1.3363   14.572   5.8307   15.150   4.2429 -0.5787592 7.211091 
1 1 1  -25   35   21 o   8.3878   2.4655  -1.0297   0.6144   1.2933   1.2227  -3.3761   1.2349   11.436   4.1434   5.3398   2.6735 6.095936 4.931077 
1 1 1  -25   35   22 o   18.237   3.7845   3.9273   1.0130   5.7569   2.5160   2.6941   1.6957   21.330   5.7617   15.144   4.9085 6.186426 7.569051 
1 1 1  -25   35   23 o   22.486   3.2221   6.0609   0.9601   4.8169   2.2733   6.9704   1.6620   19.515   5.5563   25.458   3.2641 -5.942659 6.444102 
1 1 1  -25   35   24 o   10.087   3.2920  -0.7959   0.9386   0.8571   2.6511  -1.7019   1.4531   12.889   5.5817   7.2849   3.4918 5.604091 6.583923 
1 1 1  -25   35   25 o   15.376   3.3795   2.5472   1.0018  -0.1382   2.1903   4.8107   1.8463   10.813   4.8566   19.939   4.7009 -9.125298 6.759089 
1 1 1  -25   35   26 o   13.796   3.6077   1.6834   1.0891   3.7294   2.0275  -0.6912   2.3531   17.058   5.3486   10.534   4.8431 6.524156 7.215480 
1 1 1  -25   36    1 o   18.836   5.0174   3.4210   1.6423   2.1658   2.5190   5.7723   4.7186   15.453   5.8807   22.218   8.1310 -6.764763 10.03472 
1 1 1  -25   36    2 o   22.133   5.2408   5.4591   2.1072   8.7521   4.1718   2.0982   4.2578   26.685   7.5043   17.580   7.3177 9.105381 10.48152 
1 1 1  -25   36    3 o   31.847   5.1748   12.128   2.2590   10.211   4.0458   14.552   5.1149   29.177   7.0102   34.516   7.6138 -5.338917 10.34951 
1 1 1  -25   36    4 f   39.457   3.9368   16.628   2.0224   14.779   3.2010   19.799   5.4927   37.323   4.2883   41.591   6.6033 -4.267853 7.873588 
1 1 1  -25   36    5 o   19.734   5.0941   2.6933   2.2290   8.1562   4.3930  -2.9338   4.5251   25.586   7.8431   13.882   6.5027 11.70389 10.18818 
1 1 1  -25   36    6 o   52.401   3.0057   29.212   2.2103   24.711   4.3407   33.881   4.5035   48.084   4.5137   56.718   3.9702 -8.633816 6.011309 
1 1 1  -25   36    7 o   33.571   5.0910   13.608   2.3939   16.337   4.7032   10.780   4.8753   38.002   6.1882   29.141   8.0857 8.860704 10.18196 
1 1 1  -25   36    8 o   17.151   4.9114   2.1700   1.6268   0.7741   2.4484   4.9336   4.8476   13.198   5.5249   21.104   8.1218 -7.905731 9.822802 
1 1 1  -25   36    9 o   44.990   3.6148   22.290   2.2417   20.539   4.9490   23.740   4.0980   42.827   5.7778   47.153   4.3455 -4.325150 7.229590 
1 1 1  -25   36   10 o   46.428   3.4440   22.505   3.1979   22.505   3.1979  ?   ?    46.428   3.4440  ?   ?       ?      ? 
1 1 1  -25   36   11 o   18.906   5.3237   4.0980   2.0982   4.0980   2.0982  ?   ?    18.906   5.3237  ?   ?       ?      ? 
1 1 1  -25   36   12 o   28.326   3.3349   8.3896   1.8893   8.3896   1.8893  ?   ?    28.326   3.3349  ?   ?       ?      ? 
1 1 1  -25   36   13 o   26.210   5.2309   7.8612   2.6450   7.8612   2.6450  ?   ?    26.210   5.2309  ?   ?       ?      ? 
1 1 1  -25   36   14 o   21.202   4.7859   5.1118   1.9814   5.1118   1.9814  ?   ?    21.202   4.7859  ?   ?       ?      ? 
1 1 1  -25   36   15 o   8.5358   4.0688  -2.0552   1.9046  -2.0552   1.9046  ?   ?    8.5358   4.0688  ?   ?       ?      ? 
1 1 1  -25   36   16 o   33.220   3.6250   11.729   2.4084   11.729   2.4084  ?   ?    33.220   3.6250  ?   ?       ?      ? 
1 1 1  -25   36   17 o   17.573   6.1560   3.5758   2.6788   3.5758   2.6788  ?   ?    17.573   6.1560  ?   ?       ?      ? 
1 1 1  -25   36   18 o   20.606   5.0372   4.9889   2.0613   4.9889   2.0613  ?   ?    20.606   5.0372  ?   ?       ?      ? 
1 1 1  -25   36   19 o   12.744   5.3245   1.0138   2.2671   1.0138   2.2671  ?   ?    12.744   5.3245  ?   ?       ?      ? 
1 1 1  -25   36   20 o   14.782   3.0561   2.4877   0.6693   2.1842   1.7326   2.6788   1.0906   14.070   4.9487   15.493   3.5873 -1.423913 6.112141 
1 1 1  -25   36   21 o   14.780   3.3624   2.4690   0.8465   1.2657   2.2149   3.2133   1.3701   12.869   5.3123   16.690   4.1233 -3.820741 6.724756 
1 1 1  -25   36   22 o   14.589   3.0472   2.1803   0.7305   4.5035   1.7695   0.5468   1.2442   19.482   4.6079   9.6958   3.9885 9.785970 6.094316 
1 1 1  -25   36   23 o   18.503   3.9657   4.2138   1.0685   5.2500   2.7955   3.5727   1.7295   19.812   6.2905   17.194   4.8307 2.617508 7.931345 
1 1 1  -25   36   24 f   13.215   3.6810   0.9628   1.1423  -1.5114   2.1320   3.8185   2.4607   9.3361   4.3921   17.095   5.9085 -7.758534 7.362097 
1 1 1  -25   36   25 o   13.185   3.4467   1.4942   0.8986  -0.1505   1.5421   3.7908   2.1535   9.2472   4.1160   17.123   5.5296 -7.875343 6.893341 
1 1 1  -25   37    1 o   15.691   4.6678   1.2991   1.7435   2.3347   3.8738   0.4516   3.1703   17.251   7.0573   14.130   6.1113 3.121383 9.335601 
1 1 1  -25   37    2 o   36.266   4.3695   14.868   2.0142   14.036   3.2655   16.208   5.2562   36.162   4.5152   36.371   7.4822 -0.2095108 8.738997 
1 1 1  -25   37    3 o   39.271   3.9269   17.078   2.1462   17.689   4.8077   16.586   3.8769   39.510   6.0841   39.031   4.9663 0.4788284 7.853722 
1 1 1  -25   37    4 o   13.856   4.5318  -3.4968   2.1159  -7.5786   3.8062   1.6128   4.7647   10.169   5.0326   17.542   7.5380 -7.373727 9.063558 
1 1 1  -25   37    5 o   35.095   4.7381   14.934   2.1188   16.761   3.5512   12.233   5.2531   39.511   4.4939   30.678   8.3428 8.833900 9.476183 
1 1 1  -25   37    6 o   22.858   5.7431   6.3685   2.2637   5.3914   3.8431   7.7691   5.5081   21.255   7.3803   24.462   8.8012 -3.206841 11.48611 
1 1 1  -25   37    7 o   26.131   4.5097   8.6300   1.8211   11.833   2.8570   2.9983   5.0227   33.260   4.2949   19.003   7.9312 14.25681 9.019484 
1 1 1  -25   37    8 o   18.217   4.7340   3.2498   1.7315   0.7772   3.8984   5.2255   3.1150   15.535   6.7487   20.899   6.6407 -5.363202 9.468057 
1 1 1  -25   37    9 o   16.980   5.2182   1.3440   2.3255   1.3179   4.4114   1.3732   4.9183   16.661   7.2076   17.299   7.5477 -0.6372414 10.43633 
1 1 1  -25   37   10 o   30.990   4.9615   10.592   3.0751   10.592   3.0751  ?   ?    30.990   4.9615  ?   ?       ?      ? 
1 1 1  -25   37   11 o   34.811   2.9563   12.574   2.0582   12.574   2.0582  ?   ?    34.811   2.9563  ?   ?       ?      ? 
1 1 1  -25   37   12 o   8.7242   4.1717  -2.3531   2.0429  -2.3531   2.0429  ?   ?    8.7242   4.1717  ?   ?       ?      ? 
1 1 1  -25   37   13 o   6.7559   3.2648  -1.9630   1.3394  -1.9630   1.3394  ?   ?    6.7559   3.2648  ?   ?       ?      ? 
1 1 1  -25   37   14 o   16.812   5.8286   3.2164   2.3962   3.2164   2.3962  ?   ?    16.812   5.8286  ?   ?       ?      ? 
1 1 1  -25   37   15 o   12.990   5.0062   1.4838   1.8432   1.4838   1.8432  ?   ?    12.990   5.0062  ?   ?       ?      ? 
1 1 1  -25   37   16 o   13.930   5.8166   1.2442   2.7034   1.2442   2.7034  ?   ?    13.930   5.8166  ?   ?       ?      ? 
1 1 1  -25   37   17 o   26.017   4.2035   7.4373   2.1873   7.4373   2.1873  ?   ?    26.017   4.2035  ?   ?       ?      ? 
1 1 1  -25   37   18 o   17.686   6.0453   3.8339   2.5713   3.8339   2.5713  ?   ?    17.686   6.0453  ?   ?       ?      ? 
1 1 1  -25   37   19 o   17.671   5.0106   3.7325   1.8524   3.7325   1.8524  ?   ?    17.671   5.0106  ?   ?       ?      ? 
1 1 1  -25   37   20 o   13.807   5.4792   1.8586   2.2518   1.8586   2.2518  ?   ?    13.807   5.4792  ?   ?       ?      ? 
1 1 1  -25   37   21 o   10.762   3.1790   0.5013   0.6796   2.1012   2.1719  -0.2273   0.9892   14.099   5.4342   7.4240   3.3007 6.674934 6.358062 
1 1 1  -25   37   22 o   13.906   3.4604   2.1620   0.8196   2.1658   2.1043   2.1596   1.3425   14.121   5.3745   13.691   4.3604 0.4296618 6.920828 
1 1 1  -25   37   23 o   15.172   3.4829   2.5795   0.9954   0.2888   2.6327   3.9721   1.6005   12.093   5.3803   18.252   4.4242 -6.159181 6.965766 
1 1 1  -25   37   24 o   9.8280   2.9680  -0.9070   0.8428   1.9077   1.8155  -3.3454   1.5729   13.227   5.0044   6.4292   3.1925 6.797683 5.936008 
1 1 1  -25   37   25 o   17.787   3.8896   4.2046   1.1058   5.2593   2.2333   3.1703   2.1903   19.966   5.4443   15.607   5.5566 4.358681 7.779150 
1 1 1  -25   38    1 o   11.534   3.8057  -1.9390   1.5071  -1.7879   2.7679  -2.1197   3.3085   11.080   5.1551   11.987   5.5998 -0.9067984 7.611332 
1 1 1  -25   38    2 o   17.715   5.1856   2.4390   2.0406   0.9155   3.4560   4.6356   4.9828   14.962   6.4243   20.468   8.1419 -5.505849 10.37118 
1 1 1  -25   38    3 o   18.368   4.9233   3.5798   1.7676   3.0290   3.8707   4.0427   3.2532   17.876   7.1536   18.859   6.7661 -0.9827785 9.846527 
1 1 1  -25   38    4 o   16.324   5.1433   0.3001   2.3766  -0.9001   4.3592   1.7388   5.2255   14.749   6.7118   17.900   7.7953 -3.151466 10.28663 
1 1 1  -25   38    5 o   13.463   4.3579  -1.4580   1.9015  -2.7525   3.9168  -0.2365   3.6956   12.711   5.9721   14.215   6.3481 -1.503616 8.715803 
1 1 1  -25   38    6 o   24.224   5.3758   7.5508   2.1413   9.2713   3.9076   5.4651   4.7370   27.206   7.1048   21.241   8.0697 5.965469 10.75168 
1 1 1  -25   38    7 o   15.751   4.6830   1.4965   1.7780   2.5405   3.7263   0.5437   3.4007   17.065   6.9415   14.437   6.2878 2.628579 9.365932 
1 1 1  -25   38    8 o   24.886   5.2162   7.8654   2.1753   11.714   4.2516   3.8339   4.4544   30.641   7.0755   19.130   7.6662 11.51120 10.43235 
1 1 1  -25   38    9 f   16.209   4.4573   2.1912   1.5594   4.0643   3.0351   0.2120   3.2072   18.672   6.5516   13.745   6.0453 4.926723 8.914505 
1 1 1  -25   38   10 f   17.519   5.4306   3.5512   2.0982   3.5512   2.0982  ?   ?    17.519   5.4306  ?   ?       ?      ? 
1 1 1  -25   38   11 o   12.959   5.4944   0.7496   2.4730   0.7496   2.4730  ?   ?    12.959   5.4944  ?   ?       ?      ? 
1 1 1  -25   38   12 o   7.4490   3.5204  -1.4531   1.3978  -1.4531   1.3978  ?   ?    7.4490   3.5204  ?   ?       ?      ? 
1 1 1  -25   38   13 o   30.523   3.9453   10.002   2.4084   10.002   2.4084  ?   ?    30.523   3.9453  ?   ?       ?      ? 
1 1 1  -25   38   14 o   23.701   4.4286   6.3037   2.0214   6.3037   2.0214  ?   ?    23.701   4.4286  ?   ?       ?      ? 
1 1 1  -25   38   15 o   14.279   5.5330   1.9538   2.2579   1.9538   2.2579  ?   ?    14.279   5.5330  ?   ?       ?      ? 
1 1 1  -25   38   16 f   23.729   4.8219   6.5434   2.2088   6.5434   2.2088  ?   ?    23.729   4.8219  ?   ?       ?      ? 
1 1 1  -25   38   17 o   23.497   5.8209   6.8598   2.7249   6.8598   2.7249  ?   ?    23.497   5.8209  ?   ?       ?      ? 
1 1 1  -25   38   18 o   29.495   3.6506   9.4341   2.1535   9.4341   2.1535  ?   ?    29.495   3.6506  ?   ?       ?      ? 
1 1 1  -25   38   19 o   14.563   5.8938   2.1135   2.6696   2.1135   2.6696  ?   ?    14.563   5.8938  ?   ?       ?      ? 
1 1 1  -25   38   20 o   19.134   5.4104   4.5619   2.1627   4.5619   2.1627  ?   ?    19.134   5.4104  ?   ?       ?      ? 
1 1 1  -25   38   21 o   34.471   3.1593   12.755   2.1780   12.755   2.1780  ?   ?    34.471   3.1593  ?   ?       ?      ? 
1 1 1  -25   38   22 o   14.289   5.7550   2.1443   2.5283   2.1443   2.5283  ?   ?    14.289   5.7550  ?   ?       ?      ? 
1 1 1  -25   38   23 o   12.993   2.6080   1.1624   0.7124  -1.7111   1.3947   4.1626   1.4561   7.0349   3.3837   18.952   3.9694 -11.91672 5.215941 
1 1 1  -25   38   24 o   25.443   3.9965   7.4189   2.0337   7.4189   2.0337  ?   ?    25.443   3.9965  ?   ?       ?      ? 
1 1 1  -25   39    1 o   16.850   4.9502   1.5052   2.0376   5.0350   4.4267  -1.5053   3.7755   20.459   7.7926   13.242   6.1067 7.216930 9.900347 
1 1 1  -25   39    2 o   30.994   5.1700   12.044   2.1293   11.416   3.4959   13.022   5.4467   31.220   5.8157   30.769   8.5494 0.4510822 10.33998 
1 1 1  -25   39    3 o   17.879   5.3024   1.9108   2.4265   4.9490   4.5466  -1.5667   5.2040   20.397   7.8623   15.362   7.1167 5.035740 10.60485 
1 1 1  -25   39    4 o   21.257   5.4526   4.9716   2.2866   0.9431   4.2394   9.6891   4.9643   15.946   6.9820   26.569   8.3769 -10.62317 10.90513 
1 1 1  -25   39    5 o   16.905   5.1502   1.7255   2.2190   1.1704   4.1349   2.3685   4.7892   16.001   6.9508   17.809   7.6016 -1.807495 10.30036 
1 1 1  -25   39    6 o   17.662   5.0336   2.2602   1.9166  -0.6482   3.1764   6.6847   4.8323   12.825   5.7994   22.500   8.2289 -9.675183 10.06719 
1 1 1  -25   39    7 o   16.541   4.8104   1.4654   1.9859  -1.9630   4.1933   4.5496   3.7724   13.560   6.3228   19.523   7.2514 -5.963159 9.620848 
1 1 1  -25   39    8 o   24.379   5.5397   7.5234   1.9820   5.5142   3.0659   11.197   5.6064   21.057   6.5720   27.702   8.9197 -6.645035 11.07941 
1 1 1  -25   39    9 o   17.673   5.0049   3.6157   1.8493   3.6157   1.8493  ?   ?    17.673   5.0049  ?   ?       ?      ? 
1 1 1  -25   39   10 o   17.138   6.0575   3.3393   2.5989   3.3393   2.5989  ?   ?    17.138   6.0575  ?   ?       ?      ? 
1 1 1  -25   39   11 o   23.450   4.8539   6.2792   2.1995   6.2792   2.1995  ?   ?    23.450   4.8539  ?   ?       ?      ? 
1 1 1  -25   39   12 o   21.878   5.7915   5.7784   2.5743   5.7784   2.5743  ?   ?    21.878   5.7915  ?   ?       ?      ? 
1 1 1  -25   39   13 o   11.302   4.7140   0.6451   1.7725   0.6451   1.7725  ?   ?    11.302   4.7140  ?   ?       ?      ? 
1 1 1  -25   39   14 o   14.251   5.8445   1.6466   2.6634   1.6466   2.6634  ?   ?    14.251   5.8445  ?   ?       ?      ? 
1 1 1  -25   39   15 o   18.482   5.0224   4.0673   1.9046   4.0673   1.9046  ?   ?    18.482   5.0224  ?   ?       ?      ? 
1 1 1  -25   39   16 o   32.652   3.8432   11.631   2.5098   11.631   2.5098  ?   ?    32.652   3.8432  ?   ?       ?      ? 
1 1 1  -25   39   17 o   24.240   4.4085   6.7645   2.0582   6.7645   2.0582  ?   ?    24.240   4.4085  ?   ?       ?      ? 
1 1 1  -25   39   18 o   10.207   4.6664  -0.7127   2.1504  -0.7127   2.1504  ?   ?    10.207   4.6664  ?   ?       ?      ? 
1 1 1  -25   39   19 o   8.7127   4.0464  -1.0476   1.6957  -1.0476   1.6957  ?   ?    8.7127   4.0464  ?   ?       ?      ? 
1 1 1  -25   39   20 o   11.916   5.2265   0.4516   2.3839   0.4516   2.3839  ?   ?    11.916   5.2265  ?   ?       ?      ? 
1 1 1  -25   39   21 o   21.953   5.3915   6.1102   2.3531   6.1102   2.3531  ?   ?    21.953   5.3915  ?   ?       ?      ? 
1 1 1  -25   39   22 o   5.2492   2.6473  -3.8062   1.2872  -3.8062   1.2872  ?   ?    5.2492   2.6473  ?   ?       ?      ? 
1 1 1  -25   39   23 o   25.465   6.2409   9.0378   3.1580   9.0378   3.1580  ?   ?    25.465   6.2409  ?   ?       ?      ? 
1 1 1  -25   40    1 o   16.985   5.2040   1.8959   2.0539   0.6236   3.1764   4.2240   5.8122   14.006   6.0881   19.963   8.4417 -5.957770 10.40809 
1 1 1  -25   40    2 o   13.242   4.4238  -3.5941   2.2615  -0.9185   4.0735  -6.9335   5.0842   14.061   6.4257   12.423   6.0820 1.637444 8.847688 
1 1 1  -25   40    3 o   25.303   5.2252   8.4286   1.9677   8.9088   3.0996   7.5940   5.3883   27.313   5.8441   23.293   8.6635 4.020052 10.45033 
1 1 1  -25   40    4 o   19.785   5.3080   4.3156   2.1929   1.3148   4.4544   7.2253   4.3192   16.373   7.1632   23.197   7.8351 -6.823366 10.61602 
1 1 1  -25   40    5 o   33.386   5.4344   14.596   2.4840   14.958   4.2209   14.079   6.0365   35.812   5.8931   30.961   9.1325 4.851540 10.86887 
1 1 1  -25   40    6 o   13.956   4.5496  -1.9681   2.1688  -4.9828   4.7247   0.5898   4.0090   12.702   6.1371   15.210   6.7179 -2.508688 9.099160 
1 1 1  -25   40    7 o   16.112   5.0781   0.6341   2.3030  -0.4270   4.1810   1.9354   5.1272   14.611   6.6279   17.613   7.6954 -3.001586 10.15621 
1 1 1  -25   40    8 o   13.328   4.4046  -2.0527   2.0391  -2.5651   4.6510  -1.6527   3.6311   13.855   6.5089   12.802   5.9361 1.053149 8.809272 
1 1 1  -25   40    9 o   11.853   4.9872   0.6267   2.0122   0.6267   2.0122  ?   ?    11.853   4.9872  ?   ?       ?      ? 
1 1 1  -25   40   10 o   22.129   5.7258   5.9259   2.5528   5.9259   2.5528  ?   ?    22.129   5.7258  ?   ?       ?      ? 
1 1 1  -25   40   11 o   13.019   4.9331   1.6159   1.7664   1.6159   1.7664  ?   ?    13.019   4.9331  ?   ?       ?      ? 
1 1 1  -25   40   12 o   19.848   6.3311   5.0043   2.8293   5.0043   2.8293  ?   ?    19.848   6.3311  ?   ?       ?      ? 
1 1 1  -25   40   13 o   25.532   4.8321   7.5755   2.3777   7.5755   2.3777  ?   ?    25.532   4.8321  ?   ?       ?      ? 
1 1 1  -25   40   14 f   15.590   5.9563   2.6604   2.5928   2.6604   2.5928  ?   ?    15.590   5.9563  ?   ?       ?      ? 
1 1 1  -25   40   15 o   23.454   6.1518   7.0748   2.9215   7.0748   2.9215  ?   ?    23.454   6.1518  ?   ?       ?      ? 
1 1 1  -25   40   16 o   14.266   5.5350   2.1596   2.2610   2.1596   2.2610  ?   ?    14.266   5.5350  ?   ?       ?      ? 
1 1 1  -25   40   17 o   13.926   5.8539   1.5421   2.7679   1.5421   2.7679  ?   ?    13.926   5.8539  ?   ?       ?      ? 
1 1 1  -25   40   18 o   13.361   5.0933   1.8401   1.8924   1.8401   1.8924  ?   ?    13.361   5.0933  ?   ?       ?      ? 
1 1 1  -25   40   19 o   20.095   6.0159   5.3944   2.6051   5.3944   2.6051  ?   ?    20.095   6.0159  ?   ?       ?      ? 
1 1 1  -25   40   20 o   10.054   4.5975  -0.6420   2.0890  -0.6420   2.0890  ?   ?    10.054   4.5975  ?   ?       ?      ? 
1 1 1  -25   40   21 o   16.125   5.1626   3.2747   1.8801   3.2747   1.8801  ?   ?    16.125   5.1626  ?   ?       ?      ? 
1 1 1  -25   41    1 o   21.321   5.8273   5.9640   2.4944   6.2239   4.3715   5.6187   5.8091   21.619   7.8345   21.024   8.6285 0.5943527 11.65462 
1 1 1  -25   41    2 o   19.556   5.2265   4.4099   2.0035   5.3422   3.1119   2.7249   5.6248   20.628   6.6458   18.485   8.0684 2.143442 10.45305 
1 1 1  -25   41    3 o   17.761   5.4760   1.9726   2.6433   3.4929   4.7063   0.0246   6.0303   18.543   7.7043   16.979   7.7841 1.563160 10.95207 
1 1 1  -25   41    4 o   21.958   5.3791   6.3871   2.0667   7.2960   3.9076   5.3668   4.3868   23.409   7.4376   20.507   7.7731 2.901970 10.75819 
1 1 1  -25   41    5 o   21.660   5.8167   6.1391   2.5856   7.9688   4.5742   3.7601   5.9474   23.892   8.0631   19.427   8.3859 4.465509 11.63340 
1 1 1  -25   41    6 o   20.281   5.5269   5.2614   2.2268   5.7385   4.8722   4.8599   4.1011   20.859   8.1184   19.704   7.5019 1.154490 11.05386 
1 1 1  -25   41    7 o   17.627   5.3546   2.4648   2.4532   3.9137   4.5035   0.7311   5.3883   18.645   7.6155   16.608   7.5295 2.037283 10.70929 
1 1 1  -25   41    8 o   23.572   5.6916   7.8057   2.2890   10.724   5.0811   5.4129   4.1656   26.893   8.4741   20.252   7.6004 6.640776 11.38316 
1 1 1  -25   41    9 o   9.3263   4.3798  -1.6712   2.1012  -1.6712   2.1012  ?   ?    9.3263   4.3798  ?   ?       ?      ? 
1 1 1  -25   41   10 o   34.715   3.3229   12.835   2.3071   12.835   2.3071  ?   ?    34.715   3.3229  ?   ?       ?      ? 
1 1 1  -25   41   11 o   10.455   4.7666  -0.7772   2.2211  -0.7772   2.2211  ?   ?    10.455   4.7666  ?   ?       ?      ? 
1 1 1  -25   41   12 o   12.622   4.8093   1.5237   1.6865   1.5237   1.6865  ?   ?    12.622   4.8093  ?   ?       ?      ? 
1 1 1  -25   41   13 o   17.249   5.9601   3.6803   2.5037   3.6803   2.5037  ?   ?    17.249   5.9601  ?   ?       ?      ? 
1 1 1  -25   41   14 o   29.304   3.9679   9.5324   2.3255   9.5324   2.3255  ?   ?    29.304   3.9679  ?   ?       ?      ? 
1 1 1  -25   41   15 o   13.839   5.8356   1.5022   2.7648   1.5022   2.7648  ?   ?    13.839   5.8356  ?   ?       ?      ? 
1 1 1  -25   41   16 o   14.790   5.9514   2.1995   2.7003   2.1995   2.7003  ?   ?    14.790   5.9514  ?   ?       ?      ? 
1 1 1  -25   41   17 o   8.9703   3.9829  -0.1751   1.4346  -0.1751   1.4346  ?   ?    8.9703   3.9829  ?   ?       ?      ? 
1 1 1  -25   41   18 o   13.138   5.3909   1.5452   2.2671   1.5452   2.2671  ?   ?    13.138   5.3909  ?   ?       ?      ? 
1 1 1  -25   41   19 o   14.949   5.0755   2.7156   1.8125   2.7156   1.8125  ?   ?    14.949   5.0755  ?   ?       ?      ? 
1 1 1  -25   41   20 o   20.334   4.9250   5.1487   1.9845   5.1487   1.9845  ?   ?    20.334   4.9250  ?   ?       ?      ? 
1 1 1  -25   42    1 o   17.824   5.3020   2.9041   2.3893   5.0135   4.3346   0.3133   5.3238   19.587   7.6505   16.062   7.3427 3.525011 10.60397 
1 1 1  -25   42    2 o   27.636   4.4492   9.9935   2.1475   1.6835   4.4575   17.719   4.1441   16.261   7.1393   39.012   5.3114 -22.75123 8.898336 
1 1 1  -25   42    3 o   16.998   5.2804   2.0254   2.4494   2.7587   4.2977   1.0537   5.6955   17.113   7.2488   16.883   7.6801 0.2296124 10.56077 
1 1 1  -25   42    4 o   15.980   5.0195   1.2362   2.2715   0.5530   4.8814   1.8309   4.2486   15.778   7.1591   16.182   7.0377 -0.4037981 10.03902 
1 1 1  -25   42    5 o   21.368   5.9141   6.1293   2.5725   2.7249   4.4145   10.884   6.1655   17.141   7.3067   25.595   9.3015 -8.454519 11.82817 
1 1 1  -25   42    6 o   16.748   5.1737   2.2132   2.0594   0.9892   3.1703   4.4820   5.8767   14.086   6.1021   19.409   8.3565 -5.322821 10.34731 
1 1 1  -25   42    7 o   12.828   4.4213  -5.6208   2.5572  -8.2268   4.9367  -2.8201   5.3053   11.459   5.6853   14.196   6.7726 -2.737792 8.842597 
1 1 1  -25   42    8 o   14.302   5.4743   2.0890   2.1934   2.0890   2.1934  ?   ?    14.302   5.4743  ?   ?       ?      ? 
1 1 1  -25   42    9 o   20.267   5.6641   5.0964   2.3839   5.0964   2.3839  ?   ?    20.267   5.6641  ?   ?       ?      ? 
1 1 1  -25   42   10 o   8.2276   3.9258  -1.8678   1.7848  -1.8678   1.7848  ?   ?    8.2276   3.9258  ?   ?       ?      ? 
1 1 1  -25   42   11 o   26.198   5.3910   8.3589   2.7279   8.3589   2.7279  ?   ?    26.198   5.3910  ?   ?       ?      ? 
1 1 1  -25   42   12 o   12.467   5.3880   0.7373   2.4607   0.7373   2.4607  ?   ?    12.467   5.3880  ?   ?       ?      ? 
1 1 1  -25   42   13 o   7.1866   3.4813  -2.2180   1.5575  -2.2180   1.5575  ?   ?    7.1866   3.4813  ?   ?       ?      ? 
1 1 1  -25   42   14 o   18.943   6.0029   4.6295   2.5467   4.6295   2.5467  ?   ?    18.943   6.0029  ?   ?       ?      ? 
1 1 1  -25   42   15 o   15.069   5.3661   2.6849   2.0429   2.6849   2.0429  ?   ?    15.069   5.3661  ?   ?       ?      ? 
1 1 1  -25   42   16 o   13.775   5.7168   1.7265   2.5866   1.7265   2.5866  ?   ?    13.775   5.7168  ?   ?       ?      ? 
1 1 1  -25   42   17 f   18.708   6.2826   4.7954   2.7771   4.7954   2.7771  ?   ?    18.708   6.2826  ?   ?       ?      ? 
1 1 1  -25   42   18 o   5.7773   2.9208  -5.1579   1.6527  -5.1579   1.6527  ?   ?    5.7773   2.9208  ?   ?       ?      ? 
1 1 1  -25   42   19 o   14.932   6.0047   2.6696   2.7464   2.6696   2.7464  ?   ?    14.932   6.0047  ?   ?       ?      ? 
1 1 1  -25   43    1 o   23.047   4.8544   7.1699   2.1332   10.746   3.3976   1.1366   5.7323   29.358   5.9940   16.736   7.6376 12.62209 9.708785 
1 1 1  -25   43    2 o   15.480   4.8642   0.2212   2.1143   5.0411   5.0319  -3.2717   3.6465   19.489   8.0198   11.472   5.5066 8.016667 9.728306 
1 1 1  -25   43    3 o   46.094   4.6295   26.697   2.9600   24.711   5.2593   29.255   6.7707   45.167   5.8220   47.022   7.1995 -1.854832 9.258971 
1 1 1  -25   43    4 o   26.205   6.2366   10.957   2.6800   9.9901   4.5128   12.371   6.5987   26.056   7.9417   26.353   9.6182 -0.2968063 12.47316 
1 1 1  -25   43    5 o   17.858   5.1610   3.6509   2.0910   4.4052   3.6127   2.6143   4.9643   18.499   7.0416   17.218   7.5470 1.281601 10.32194 
1 1 1  -25   43    6 f   24.768   5.6114   9.0575   2.6372   14.527   5.0596   3.1027   5.5081   31.666   7.9853   17.870   7.8857 13.79616 11.22273 
1 1 1  -25   43    7 o   42.664   4.4325   22.901   2.6484   22.714   5.6648   23.065   4.9736   41.750   6.7842   43.579   5.7064 -1.829395 8.864974 
1 1 1  -25   43    8 o   34.427   4.3009   13.354   2.9614   13.354   2.9614  ?   ?    34.427   4.3009  ?   ?       ?      ? 
1 1 1  -25   43    9 o   20.800   5.0744   5.2838   2.0951   5.2838   2.0951  ?   ?    20.800   5.0744  ?   ?       ?      ? 
1 1 1  -25   43   10 o   19.383   6.2890   5.0196   2.7832   5.0196   2.7832  ?   ?    19.383   6.2890  ?   ?       ?      ? 
1 1 1  -25   43   11 o   5.2937   2.6692  -3.8554   1.2995  -3.8554   1.2995  ?   ?    5.2937   2.6692  ?   ?       ?      ? 
1 1 1  -25   43   12 f   9.7881   4.5837  -1.4223   2.2426  -1.4223   2.2426  ?   ?    9.7881   4.5837  ?   ?       ?      ? 
1 1 1  -25   43   13 o   28.029   3.7922   8.6845   2.1258   8.6845   2.1258  ?   ?    28.029   3.7922  ?   ?       ?      ? 
1 1 1  -25   43   14 o   16.343   5.5047   3.3700   2.1320   3.3700   2.1320  ?   ?    16.343   5.5047  ?   ?       ?      ? 
1 1 1  -25   43   15 o   12.772   5.5747   0.8387   2.6849   0.8387   2.6849  ?   ?    12.772   5.5747  ?   ?       ?      ? 
1 1 1  -25   43   16 o   10.737   4.4325   0.7864   1.5421   0.7864   1.5421  ?   ?    10.737   4.4325  ?   ?       ?      ? 
1 1 1  -25   43   17 o   18.531   6.3414   4.8476   2.8293   4.8476   2.8293  ?   ?    18.531   6.3414  ?   ?       ?      ? 
1 1 1  -25   44    1 o   26.923   5.9785   12.176   2.7527   15.136   5.0842   8.6815   6.0027   31.742   8.0047   22.104   8.8822 9.637638 11.95701 
1 1 1  -25   44    2 o   40.441   3.8320   19.805   2.1859   19.344   4.1841   20.309   4.5773   40.229   5.2003   40.653   5.6297 -0.4236298 7.663997 
1 1 1  -25   44    3 o   17.586   5.4898   3.3519   2.6772   3.7663   4.6387   2.7863   6.3314   17.594   7.4947   17.577   8.0238 0.1673889E-01 10.97958 
1 1 1  -25   44    4 o   18.358   5.1890   4.3998   2.1222   5.5019   3.5635   2.7771   5.2470   19.674   7.0791   17.042   7.5886 2.632433 10.37794 
1 1 1  -25   44    5 o   13.422   4.4001  -1.1287   2.0567  -3.5082   4.4083   0.9523   3.8554   12.330   5.9515   14.513   6.4825 -2.182826 8.800214 
1 1 1  -25   44    6 o   18.035   5.4666   3.9051   2.5051   2.0644   4.7462   5.9627   5.3053   16.242   7.2254   19.827   8.2054 -3.585241 10.93314 
1 1 1  -25   44    7 o   13.580   4.4353  -0.6196   1.9973   0.5253   4.1656  -1.6742   3.8369   14.575   6.6133   12.584   5.9120 1.990345 8.870612 
1 1 1  -25   44    8 o   26.826   5.6818   8.9672   2.9553   8.9672   2.9553  ?   ?    26.826   5.6818  ?   ?       ?      ? 
1 1 1  -25   44    9 o   32.013   3.7280   11.228   2.3869   11.228   2.3869  ?   ?    32.013   3.7280  ?   ?       ?      ? 
1 1 1  -25   44   10 o   15.126   6.1052   2.4238   2.8539   2.4238   2.8539  ?   ?    15.126   6.1052  ?   ?       ?      ? 
1 1 1  -25   44   11 o   33.830   4.4449   13.176   3.0075   13.176   3.0075  ?   ?    33.830   4.4449  ?   ?       ?      ? 
1 1 1  -25   44   12 o   16.261   5.3925   3.3239   2.0459   3.3239   2.0459  ?   ?    16.261   5.3925  ?   ?       ?      ? 
1 1 1  -25   44   13 o   15.884   5.8856   3.1549   2.4822   3.1549   2.4822  ?   ?    15.884   5.8856  ?   ?       ?      ? 
1 1 1  -25   44   14 o   13.809   5.3310   2.0951   2.0920   2.0951   2.0920  ?   ?    13.809   5.3310  ?   ?       ?      ? 
1 1 1  -25   44   15 o   11.425   4.6961   1.0168   1.7234   1.0168   1.7234  ?   ?    11.425   4.6961  ?   ?       ?      ? 
1 1 1  -25   44   16 o   9.5329   4.4651  -1.1428   2.1320  -1.1428   2.1320  ?   ?    9.5329   4.4651  ?   ?       ?      ? 
1 1 1  -25   45    1 o   15.865   5.1577   0.9618   2.6504   1.3240   4.9643   0.5468   5.6863   15.831   7.1930   15.899   7.3939 -0.6843090E-01 10.31544 
1 1 1  -25   45    2 o   18.256   5.2279   4.3217   2.1510   2.9829   4.8906   5.3729   3.8400   17.081   7.4890   19.431   7.2964 -2.349829 10.45572 
1 1 1  -25   45    3 o   33.597   6.3488   18.350   3.0692   16.669   5.8522   20.205   6.4543   32.058   8.8447   35.136   9.1104 -3.078114 12.69756 
1 1 1  -25   45    4 o   13.103   4.4071  -1.9552   2.0978  -0.6636   3.2410  -4.3254   5.9474   12.357   5.6824   13.849   6.7381 -1.491999 8.814240 
1 1 1  -25   45    5 o   13.527   4.4611  -1.3338   2.1599  -3.8492   4.8107   0.7158   3.9199   12.692   6.1427   14.361   6.4710 -1.669314 8.922288 
1 1 1  -25   45    6 o   16.523   5.1981   1.5332   2.6391   5.0350   4.7923  -2.7587   5.8737   18.742   7.7799   14.304   6.8958 4.437510 10.39611 
1 1 1  -25   45    7 o   23.872   4.9879   6.9304   2.3040   6.9304   2.3040  ?   ?    23.872   4.9879  ?   ?       ?      ? 
1 1 1  -25   45    8 o   22.804   6.0055   6.8936   2.7771   6.8936   2.7771  ?   ?    22.804   6.0055  ?   ?       ?      ? 
1 1 1  -25   45    9 o   15.573   6.1676   2.8785   2.8477   2.8785   2.8477  ?   ?    15.573   6.1676  ?   ?       ?      ? 
1 1 1  -25   45   10 o   21.987   4.3889   5.6924   1.8616   5.6924   1.8616  ?   ?    21.987   4.3889  ?   ?       ?      ? 
1 1 1  -25   45   11 f   14.350   5.3124   2.3992   2.0214   2.3992   2.0214  ?   ?    14.350   5.3124  ?   ?       ?      ? 
1 1 1  -25   45   12 o   20.342   5.8295   5.5081   2.4945   5.5081   2.4945  ?   ?    20.342   5.8295  ?   ?       ?      ? 
1 1 1  -25   45   13 o   14.558   5.3515   2.5651   2.0459   2.5651   2.0459  ?   ?    14.558   5.3515  ?   ?       ?      ? 
1 1 1  -25   45   14 o   15.235   6.5123   2.6665   3.5236   2.6665   3.5236  ?   ?    15.235   6.5123  ?   ?       ?      ? 
1 1 1  -25   46    1 o   26.371   5.6933   11.565   2.5617   16.002   5.0627   7.0195   5.1855   32.401   7.8778   20.341   8.2216 12.05941 11.38661 
1 1 1  -25   46    2 o   21.860   4.9095   5.6439   2.2210   14.859   4.8753  -2.0675   4.0796   31.249   7.8134   12.470   5.9467 18.77884 9.819004 
1 1 1  -25   46    3 o   13.932   4.7517  -1.4304   2.3572  -2.7648   3.6188   1.0629   6.7615   11.398   5.4745   16.466   7.7682 -5.068120 9.503445 
1 1 1  -25   46    4 f   17.318   5.4248   3.6066   2.5273   2.3347   4.2977   5.4221   6.1348   15.829   6.9779   18.808   8.3080 -2.978791 10.84966 
1 1 1  -25   46    5 o   21.189   5.5984   7.2394   2.3518   4.4360   4.5681   10.214   4.8476   17.859   7.5146   24.518   8.3005 -6.659113 11.19677 
1 1 1  -25   46    6 o   18.156   5.6085   4.6152   2.5057   3.5727   3.8308   6.5864   7.2438   16.802   6.9642   19.509   8.7933 -2.706327 11.21699 
1 1 1  -25   46    7 o   11.337   4.7892   0.7649   1.8678   0.7649   1.8678  ?   ?    11.337   4.7892  ?   ?       ?      ? 
1 1 1  -25   46    8 o   8.2327   3.6926  -0.2888   1.2626  -0.2888   1.2626  ?   ?    8.2327   3.6926  ?   ?       ?      ? 
1 1 1  -25   46    9 o   11.925   5.2862   0.3748   2.5129   0.3748   2.5129  ?   ?    11.925   5.2862  ?   ?       ?      ? 
1 1 1  -25   46   10 o   17.333   5.1746   3.8308   1.9292   3.8308   1.9292  ?   ?    17.333   5.1746  ?   ?       ?      ? 
1 1 1  -25   46   11 f   13.671   5.0502   2.1934   1.8248   2.1934   1.8248  ?   ?    13.671   5.0502  ?   ?       ?      ? 
1 1 1  -25   47    1 o   13.477   6.3419  -0.7987   4.4513  -0.7987   4.4513  ?   ?    13.477   6.3419  ?   ?       ?      ? 
1 1 1  -25   47    2 o   28.785   5.3610   12.706   2.1853   11.910   3.8646   13.741   5.0289   28.955   6.7849   28.615   8.3022 0.3403702 10.72197 
1 1 1  -25   47    3 o   19.188   8.0535   6.2546   5.2255   6.2546   5.2255  ?   ?    19.188   8.0535  ?   ?       ?      ? 
1 1 1  -25   47    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   47    5 o   21.046   9.2311   0.0000   0.0000  ?   ?    10.024   7.4373  ?   ?    21.046   9.2311      ?      ? 
1 1 1  -25   47    6 o   16.027   5.2326   2.1121   2.7898   0.7096   5.5204   3.5451   5.6402   15.147   7.1106   16.908   7.6785 -1.761721 10.46524 
1 1 1  -25   47    7 o   9.3633   4.3307  -0.8110   1.9169  -0.8110   1.9169  ?   ?    9.3633   4.3307  ?   ?       ?      ? 
1 1 1  -24    0    1 o   45.463   2.3135   20.840   2.0920   20.840   2.0920   20.840   2.0920   45.463   2.3135   45.463   2.3135 0.000000 0.000000 
1 1 1  -24    0    2 f  104.760   2.1279  109.935   4.4544  109.935   4.4544  109.935   4.4544  104.760   2.1279  104.760   2.1279 0.000000 0.000000 
1 1 1  -24    0    3 o   6.1758   4.1273  -0.3594   1.3486  -0.3594   1.3486  -0.3594   1.3486   6.1758   4.1273   6.1758   4.1273 0.000000 0.000000 
1 1 1  -24    0    4 o  176.200   2.9387  311.000   10.350  311.000   10.350  311.000   10.350  176.200   2.9387  176.200   2.9387 0.000000 0.000000 
1 1 1  -24    0    5 o   33.235   3.1296   11.348   2.0459   11.348   2.0459   11.348   2.0459   33.235   3.1296   33.235   3.1296 0.000000 0.000000 
1 1 1  -24    0    6 o  146.345   2.6216  214.533   7.6677  214.533   7.6677  214.533   7.6677  146.345   2.6216  146.345   2.6216 0.000000 0.000000 
1 1 1  -24    0    7 o  265.188   3.6918  704.738   19.572  704.738   19.572  704.738   19.572  265.188   3.6918  265.188   3.6918 0.000000 0.000000 
1 1 1  -24    0    8 o   59.983   2.1338   36.136   2.5528   36.136   2.5528   36.136   2.5528   59.983   2.1338   59.983   2.1338 0.000000 0.000000 
1 1 1  -24    0    9 o  138.611   2.4529  192.458   6.7953  192.458   6.7953  192.458   6.7953  138.611   2.4529  138.611   2.4529 0.000000 0.000000 
1 1 1  -24    0   10 o   18.914   4.9937   4.2516   1.6282   4.2516   1.6282   4.2516   1.6282   18.914   4.9937   18.914   4.9937 0.000000 0.000000 
1 1 1  -24    0   11 o   8.3963   5.8318  -2.2794   3.2102  -2.2794   3.2102  -2.2794   3.2102   8.3963   5.8318   8.3963   5.8318 0.000000 0.000000 
1 1 1  -24    0   12 o  171.281   2.8095  293.975   9.6184  293.975   9.6184  293.975   9.6184  171.281   2.8095  171.281   2.8095 0.000000 0.000000 
1 1 1  -24    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    0   14 o  105.496   2.0985  111.532   4.4237  111.532   4.4237  111.532   4.4237  105.496   2.0985  105.496   2.0985 0.000000 0.000000 
1 1 1  -24    0   15 o   92.542   1.9522   85.835   3.6096   85.835   3.6096   85.835   3.6096   92.542   1.9522   92.542   1.9522 0.000000 0.000000 
1 1 1  -24    0   16 o   42.010   2.0209   17.790   1.6896   17.790   1.6896   17.790   1.6896   42.010   2.0209   42.010   2.0209 0.000000 0.000000 
1 1 1  -24    0   17 o   9.6662   5.6122   1.1919   1.7449   1.1919   1.7449   1.1919   1.7449   9.6662   5.6122   9.6662   5.6122 0.000000 0.000000 
1 1 1  -24    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    0   19 o   10.408   5.7397   1.5452   1.7080   1.5452   1.7080   1.5452   1.7080   10.408   5.7397   10.408   5.7397 0.000000 0.000000 
1 1 1  -24    0   20 o   20.690   3.4866   4.5988   1.3332   4.5988   1.3332   4.5988   1.3332   20.690   3.4866   20.690   3.4866 0.000000 0.000000 
1 1 1  -24    0   21 o   78.770   1.7550   62.233   2.7617   62.233   2.7617   62.233   2.7617   78.770   1.7550   78.770   1.7550 0.000000 0.000000 
1 1 1  -24    0   22 o  112.362   2.3494  126.803   5.2746  126.803   5.2746  126.803   5.2746  112.362   2.3494  112.362   2.3494 0.000000 0.000000 
1 1 1  -24    0   23 o   59.472   2.1394   35.598   2.5375   35.598   2.5375   35.598   2.5375   59.472   2.1394   59.472   2.1394 0.000000 0.000000 
1 1 1  -24    0   24 o   94.686   2.3619   90.154   4.4667   90.154   4.4667   90.154   4.4667   94.686   2.3619   94.686   2.3619 0.000000 0.000000 
1 1 1  -24    0   25 o   85.805   2.2284   74.044   3.8185   74.044   3.8185   74.044   3.8185   85.805   2.2284   85.805   2.2284 0.000000 0.000000 
1 1 1  -24    0   26 o   11.926   5.8644   2.1627   1.6527   2.1627   1.6527   2.1627   1.6527   11.926   5.8644   11.926   5.8644 0.000000 0.000000 
1 1 1  -24    0   27 f  102.548   2.2882  105.876   4.6879  105.876   4.6879  105.876   4.6879  102.548   2.2882  102.548   2.2882 0.000000 0.000000 
1 1 1  -24    0   28 o   31.232   3.4833   10.248   2.1289   10.248   2.1289   10.248   2.1289   31.232   3.4833   31.232   3.4833 0.000000 0.000000 
1 1 1  -24    0   29 o   7.0968   4.6142   0.0553   1.5237   0.0553   1.5237   0.0553   1.5237   7.0968   4.6142   7.0968   4.6142 0.000000 0.000000 
1 1 1  -24    0   30 o   33.645   3.8963   12.021   2.5620   12.021   2.5620   12.021   2.5620   33.645   3.8963   33.645   3.8963 0.000000 0.000000 
1 1 1  -24    0   31 o   40.323   2.4724   16.610   1.9784   16.610   1.9784   16.610   1.9784   40.323   2.4724   40.323   2.4724 0.000000 0.000000 
1 1 1  -24    0   32 o   38.183   3.3476   15.231   2.5190   15.231   2.5190   15.231   2.5190   38.183   3.3476   38.183   3.3476 0.000000 0.000000 
1 1 1  -24    0   33 o   48.443   2.5419   24.002   2.4484   24.002   2.4484   24.002   2.4484   48.443   2.5419   48.443   2.5419 0.000000 0.000000 
1 1 1  -24    0   34 o   8.8097   5.3526   0.9308   1.7203   0.9308   1.7203   0.9308   1.7203   8.8097   5.3526   8.8097   5.3526 0.000000 0.000000 
1 1 1  -24    0   35 o   13.991   7.0313   3.3116   2.3962   3.3116   2.3962   3.3116   2.3962   13.991   7.0313   13.991   7.0313 0.000000 0.000000 
1 1 1  -24    0   36 o   35.309   3.7372   13.431   2.5866   13.431   2.5866   13.431   2.5866   35.309   3.7372   35.309   3.7372 0.000000 0.000000 
1 1 1  -24    0   37 o   16.638   7.3674   4.5527   2.5651   4.5527   2.5651   4.5527   2.5651   16.638   7.3674   16.638   7.3674 0.000000 0.000000 
1 1 1  -24    0   38 f   10.748   6.4529   1.8217   2.4361   1.8217   2.4361   1.8217   2.4361   10.748   6.4529   10.748   6.4529 0.000000 0.000000 
1 1 1  -24    0   39 o   33.825   4.2699   12.887   2.8140   12.887   2.8140   12.887   2.8140   33.825   4.2699   33.825   4.2699 0.000000 0.000000 
1 1 1  -24    1    1 o  160.492   2.4845   0.0000   0.0000  ?   ?   257.906   7.9749  ?   ?   160.492   2.4845      ?      ? 
1 1 1  -24    1    2 o  114.743   1.6675  131.876   2.7040  136.449   5.3791  127.254   5.4374  116.747   2.3037  112.740   2.4115 4.007957 3.335037 
1 1 1  -24    1    3 o   37.439   1.8448   14.262   0.9549   16.856   1.8432   11.474   1.9814   41.035   2.2459   33.843   2.9274 7.191517 3.689658 
1 1 1  -24    1    4 o  194.096   1.9843  377.685   5.4366  388.313   10.620  366.539   11.139  196.908   2.6967  191.283   2.9117 5.624313 3.968603 
1 1 1  -24    1    5 o  190.985   2.0445  361.039   5.4167  328.267   9.4986  404.527   12.604  181.050   2.6232  200.920   3.1367 -19.86974 4.089005 
1 1 1  -24    1    6 f  178.528   1.9973  318.248   4.9915  307.178   9.1269  331.610   11.016  175.136   2.6057  181.920   3.0278 -6.784561 3.994592 
1 1 1  -24    1    7 o  110.746   1.5366  122.461   2.4000  130.710   5.0872  115.092   4.5435  114.265   2.2261  107.227   2.1186 7.037926 3.073113 
1 1 1  -24    1    8 o   63.377   1.4363   40.183   1.2855   40.959   2.6665   39.460   2.4822   63.966   2.0843   62.788   1.9766 1.178249 2.872528 
1 1 1  -24    1    9 o  236.458   2.4343  559.097   8.0823  585.252   17.596  536.878   14.948  241.514   3.6429  231.401   3.2300 10.11366 4.868639 
1 1 1  -24    1   10 o  117.279   1.6600  137.821   2.7080  137.057   6.0395  138.443   4.9091  116.966   2.5818  117.592   2.0873 -0.6263809 3.319993 
1 1 1  -24    1   11 o  222.635   2.6964  491.268   7.6126  522.246   21.184  473.892   11.882  227.815   4.6495  217.456   2.7322 10.35889 5.392828 
1 1 1  -24    1   12 f  119.166   2.3382  142.252   5.5726  142.252   5.5726  ?   ?   119.166   2.3382  ?   ?       ?      ? 
1 1 1  -24    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    1   14 f   52.912   1.6084   28.081   1.2019   26.201   2.3900   29.983   2.4177   51.126   2.3374   54.698   2.2100 -3.572132 3.216749 
1 1 1  -24    1   15 o  152.965   1.8354  232.354   3.9246  263.903   8.8719  207.326   7.0379  162.154   2.7357  143.777   2.4475 18.37643 3.670717 
1 1 1  -24    1   16 o   56.081   1.3988   31.602   1.1043   35.368   2.2241   27.888   2.1934   59.415   1.8717   52.748   2.0791 6.667538 2.797508 
1 1 1  -24    1   17 o   79.382   1.4174   63.158   1.5792   63.400   3.4038   62.948   2.9460   79.510   2.1405   79.254   1.8586 0.2557755 2.834785 
1 1 1  -24    1   18 o  137.006   1.7892  187.958   3.4524  200.267   7.4066  177.211   6.4666  141.171   2.6233  132.841   2.4339 8.329437 3.578492 
1 1 1  -24    1   19 o   61.218   1.4041   37.566   1.2148   36.400   2.3624   38.799   2.5006   60.243   1.9607   62.192   2.0104 -1.949009 2.808189 
1 1 1  -24    1   20 o   75.645   1.3665   57.001   1.4510   51.453   2.6542   63.692   3.2010   71.623   1.8529   79.666   2.0090 -8.043327 2.733019 
1 1 1  -24    1   21 o   31.364   2.2662   10.527   0.9172   7.0564   2.0705   13.286   1.6466   26.367   3.9263   36.360   2.2643 -9.992813 4.532423 
1 1 1  -24    1   22 o   41.019   1.9352   16.922   1.1199   18.549   2.3593   15.452   2.1320   42.889   2.7505   39.149   2.7229 3.740089 3.870326 
1 1 1  -24    1   23 o   60.471   1.5960   36.945   1.3562   32.545   2.7341   41.275   2.6911   56.859   2.4043   64.084   2.0997 -7.224361 3.192022 
1 1 1  -24    1   24 o   21.350   3.3052   4.8723   0.9735   5.7784   1.9845   3.9997   1.9108   23.380   4.4055   19.321   4.9284 4.059162 6.610373 
1 1 1  -24    1   25 f   66.021   1.5618   43.933   1.4567   42.480   2.9491   45.352   2.8785   64.928   2.2711   67.115   2.1444 -2.186905 3.123524 
1 1 1  -24    1   26 o   75.333   1.5227   57.188   1.6202   61.655   3.3239   52.940   3.1611   78.210   2.1250   72.456   2.1814 5.753578 3.045330 
1 1 1  -24    1   27 o   44.346   1.6178   19.876   1.0145   19.713   2.0337   20.039   2.0244   44.161   2.3025   44.530   2.2731 -0.3693008 3.235537 
1 1 1  -24    1   28 o   40.835   2.0674   17.101   1.1807   20.435   2.4084   13.895   2.3163   44.823   2.6866   36.847   3.1432 7.976612 4.134886 
1 1 1  -24    1   29 o   31.665   2.0849   10.406   0.9095   11.563   1.6835   9.0470   1.9784   33.711   2.4969   29.619   3.3397 4.092234 4.169886 
1 1 1  -24    1   30 o   56.266   1.8155   32.278   1.4431   33.030   2.9829   31.574   2.7955   56.876   2.6223   55.656   2.5114 1.220291 3.630939 
1 1 1  -24    1   31 o   29.305   2.1236   8.9448   0.8656   7.6585   1.8063   10.128   1.6620   27.161   3.3252   31.449   2.6423 -4.287741 4.247217 
1 1 1  -24    1   32 o   11.145   3.3519   0.0149   0.9475  -1.1151   1.7449   1.3578   2.0736   9.0094   4.1536   13.281   5.2619 -4.271372 6.703752 
1 1 1  -24    1   33 o   29.050   2.3410   8.8749   0.9592   8.2514   1.9323   9.4894   1.9046   27.974   3.4537   30.126   3.1612 -2.151674 4.681994 
1 1 1  -24    1   34 o   33.570   2.1662   11.774   1.0283   11.726   2.0644   11.821   2.0490   33.493   3.0818   33.646   3.0449 -0.1530533 4.332321 
1 1 1  -24    1   35 f   24.886   3.6117   7.2734   1.2514   8.9242   2.5528   5.6863   2.4545   28.239   4.5200   21.533   5.6345 6.705601 7.223458 
1 1 1  -24    1   36 o   41.812   2.3044   18.738   1.3559   17.916   2.8170   19.501   2.6143   40.756   3.4560   42.868   3.0492 -2.112186 4.608827 
1 1 1  -24    1   37 o   18.469   4.2297   4.3801   1.2591   4.3131   2.4422   4.4513   2.5989   18.379   5.8841   18.559   6.0777 -0.1802559 8.459341 
1 1 1  -24    1   38 o   12.370   3.4142   0.2822   0.9067  -1.9661   1.4254   4.2117   2.4914   6.9221   3.3491   17.818   5.9506 -10.89603 6.828336 
1 1 1  -24    1   39 o   17.084   4.0155   3.9213   1.1421   4.1841   2.0029   3.5727   2.6573   17.924   5.2522   16.244   6.0755 1.680103 8.031012 
1 1 1  -24    2    1 o   17.831   3.3135   3.1026   0.9557   5.6279   1.9814   0.7496   1.8463   23.296   4.4130   12.366   4.9439 10.92965 6.626989 
1 1 1  -24    2    2 o  154.331   1.8610  238.470   4.0606  234.762   7.9749  242.316   8.2729  153.112   2.6043  155.551   2.6592 -2.439194 3.722060 
1 1 1  -24    2    3 o   89.941   1.3710   81.017   1.7418   76.299   3.4775   85.752   3.4898   87.313   1.9914   92.568   1.8850 -5.254616 2.742043 
1 1 1  -24    2    4 o  153.884   1.8065  237.036   3.9171  235.294   7.4496  238.968   8.2606  153.298   2.4298  154.470   2.6739 -1.172119 3.612932 
1 1 1  -24    2    5 o   98.002   1.4459   96.045   1.9975   94.347   3.7970   97.929   4.2148   97.093   1.9553   98.911   2.1306 -1.818390 2.891840 
1 1 1  -24    2    6 o   96.131   2.0612   0.0000   0.0000  ?   ?    92.498   3.9629  ?   ?    96.131   2.0612      ?      ? 
1 1 1  -24    2    7 o  207.566   2.2016  430.599   6.4461  465.334   13.646  399.501   12.217  215.469   3.1665  199.662   3.0595 15.80751 4.403124 
1 1 1  -24    2    8 o   92.326   1.4883   85.011   1.9366   93.324   4.1380   77.697   3.6403   96.551   2.1429   88.101   2.0660 8.450485 2.976634 
1 1 1  -24    2    9 o  149.542   1.9205  223.059   4.0365  239.723   8.7890  208.905   7.4650  154.671   2.8412  144.412   2.5846 10.25830 3.840902 
1 1 1  -24    2   10 o  233.436   2.4387  545.980   8.0272  562.498   16.945  531.112   15.252  236.757   3.5786  230.114   3.3141 6.643173 4.877458 
1 1 1  -24    2   11 f   23.898   3.8974   5.2494   1.0547   8.2299   3.7632   4.0888   1.4653   27.947   6.7901   19.849   3.8279 8.097925 7.794785 
1 1 1  -24    2   12 o  154.299   1.8934  238.615   4.1296  250.079   8.3681  227.445   8.1531  157.962   2.6488  150.636   2.7062 7.325424 3.786777 
1 1 1  -24    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    2   14 o  146.520   1.7797  215.418   3.6832  229.408   7.4127  201.603   7.3206  151.262   2.4503  141.778   2.5817 9.483246 3.559375 
1 1 1  -24    2   15 o   92.895   1.4352   85.717   1.8704   98.673   4.1472   75.073   3.4068   99.227   2.0897   86.562   1.9679 12.66492 2.870455 
1 1 1  -24    2   16 o  109.046   1.4809  116.571   2.2369  145.834   5.3053   95.238   3.8676  120.604   2.1995   97.487   1.9837 23.11789 2.961872 
1 1 1  -24    2   17 o  123.104   1.6143  151.284   2.7964  166.551   6.0611  138.206   5.1917  128.829   2.3524  117.380   2.2115 11.44982 3.228666 
1 1 1  -24    2   18 o   58.291   1.4364   34.211   1.1765   29.507   2.3378   38.978   2.3685   54.230   2.1554   62.352   1.8993 -8.121651 2.872849 
1 1 1  -24    2   19 o   95.819   1.5573   91.744   2.1015  101.382   4.5220   83.377   3.9260  100.492   2.2499   91.147   2.1537 9.344307 3.114559 
1 1 1  -24    2   20 o   12.540   2.8821   1.4327   0.5920   2.3531   1.3824   0.7434   1.0353   15.049   4.3485   10.030   3.7836 5.019719 5.764104 
1 1 1  -24    2   21 o   26.705   2.2497   7.0334   0.8309   9.4003   1.9630   5.2961   1.4408   30.506   3.2174   22.903   3.1454 7.603210 4.499435 
1 1 1  -24    2   22 o   57.630   1.5536   33.431   1.2641   35.368   2.5129   31.470   2.5436   59.323   2.1180   55.937   2.2736 3.385998 3.107299 
1 1 1  -24    2   23 o   81.580   2.1897   66.920   3.5727   66.920   3.5727  ?   ?    81.580   2.1897  ?   ?       ?      ? 
1 1 1  -24    2   24 o   65.158   1.5737   42.790   1.4468   46.510   2.9153   39.125   2.8723   67.989   2.1440   62.328   2.3042 5.660618 3.147379 
1 1 1  -24    2   25 o   45.543   1.6767   20.894   1.0787   22.413   2.2303   19.470   2.0890   47.146   2.3653   43.940   2.3771 3.205952 3.353343 
1 1 1  -24    2   26 o   39.182   1.9684   15.828   1.0470   13.802   2.3777   17.421   1.8708   36.812   3.2295   41.552   2.2512 -4.739994 3.936727 
1 1 1  -24    2   27 o   38.214   1.7196   14.527   0.9141   12.205   1.6036   17.606   2.1258   34.746   2.3076   41.682   2.5501 -6.935375 3.439147 
1 1 1  -24    2   28 o   34.807   2.3192   12.500   1.1311   14.177   2.2364   10.783   2.2886   37.255   3.0015   32.359   3.5363 4.896461 4.638382 
1 1 1  -24    2   29 o   44.015   1.8741   19.961   1.1434   17.630   2.4576   21.989   2.1381   41.481   2.9623   46.550   2.2966 -5.068840 3.748292 
1 1 1  -24    2   30 o   41.743   1.7812   17.620   1.0385   16.192   1.8647   19.415   2.3439   39.906   2.3364   43.580   2.6892 -3.674133 3.562358 
1 1 1  -24    2   31 o   18.830   3.2615   3.9426   0.8599   3.9782   1.8186   3.9107   1.6312   18.853   4.8075   18.808   4.4087 0.4485321E-01 6.522920 
1 1 1  -24    2   32 o   65.644   1.7703   44.029   1.6312   42.053   3.0106   46.366   3.5604   64.140   2.3469   67.148   2.6512 -3.007965 3.540697 
1 1 1  -24    2   33 o   19.781   3.0720   4.4207   0.8392   5.2070   1.6497   3.6065   1.7080   21.786   3.9298   17.776   4.7228 4.009331 6.143975 
1 1 1  -24    2   34 o   13.761   3.3905   0.9358   0.8362   4.8783   2.4883  -1.0598   1.2595   20.146   5.8383   7.3747   3.4490 12.77180 6.780920 
1 1 1  -24    2   35 o   21.906   3.6253   5.6110   1.2181   9.2621   2.6327   2.4668   2.2671   28.721   4.5832   15.092   5.6183 13.62931 7.250605 
1 1 1  -24    2   36 o   46.416   2.1755   22.732   1.4097   21.102   2.5344   24.776   3.1764   44.764   2.8309   48.068   3.3041 -3.303833 4.350984 
1 1 1  -24    2   37 o   25.597   3.1978   7.5010   1.0911   7.2376   1.8954   7.8582   2.5713   25.733   3.6829   25.462   5.2288 0.2704182 6.395637 
1 1 1  -24    2   38 f   15.319   3.3641   2.1586   1.0729   5.3729   2.0367  -1.4193   2.2671   20.909   4.9425   9.7283   4.5652 11.18062 6.728201 
1 1 1  -24    3    1 o   96.445   1.4911   93.049   2.0151   93.791   4.3837   92.418   3.7294   96.793   2.2645   96.096   1.9405 0.6973114 2.982162 
1 1 1  -24    3    2 o   22.427   2.8905   5.5257   0.8628   2.5037   1.7664   8.4111   1.6865   15.877   4.9951   28.976   2.9102 -13.09930 5.781036 
1 1 1  -24    3    3 o  106.539   2.1929   0.0000   0.0000  ?   ?   113.621   4.6725  ?   ?   106.539   2.1929      ?      ? 
1 1 1  -24    3    4 o   88.908   1.4828   79.458   1.8488   73.986   3.8861   84.425   3.5267   85.969   2.2602   91.847   1.9199 -5.878433 2.965505 
1 1 1  -24    3    5 o  105.300   1.4483  111.037   2.1550  105.695   4.3039  116.395   4.3162  102.759   2.0941  107.840   2.0012 -5.080345 2.896585 
1 1 1  -24    3    6 o  238.988   2.4363  572.733   8.2325  565.699   16.583  579.667   16.349  237.523   3.4908  240.454   3.3996 -2.931366 4.872674 
1 1 1  -24    3    7 o  181.814   2.0060  331.167   5.1345  331.407   10.869  330.953   9.7321  181.858   2.9882  181.770   2.6770 0.8770752E-01 4.011999 
1 1 1  -24    3    8 o  175.154   1.9785  307.196   4.8976  298.598   9.5324  316.281   10.073  172.639   2.7608  177.669   2.8348 -5.029205 3.957017 
1 1 1  -24    3    9 o   62.134   1.6464   38.816   1.4319   46.682   2.9491   31.393   2.7832   68.283   2.1595   55.984   2.4857 12.29861 3.292741 
1 1 1  -24    3   10 o  164.076   1.9874  267.874   4.5742  243.551   8.3435  297.391   10.125  155.907   2.6758  172.245   2.9392 -16.33777 3.974786 
1 1 1  -24    3   11 o  227.518   2.5406  526.573   7.6373  486.214   18.847  554.072   12.841  219.907   4.2852  235.128   2.7306 -15.22160 5.081232 
1 1 1  -24    3   12 o   99.734   1.7552   99.571   2.4730  103.698   5.1241   95.720   4.7800  101.727   2.5185   97.741   2.4452 3.985680 3.510311 
1 1 1  -24    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    3   14 o   91.403   1.5078   83.681   1.9482   85.967   3.9844   81.494   3.8123   92.622   2.1509   90.184   2.1137 2.438530 3.015603 
1 1 1  -24    3   15 o  169.186   1.9613  286.766   4.6753  298.697   9.9533  276.197   8.8166  172.471   2.8855  165.900   2.6572 6.570786 3.922603 
1 1 1  -24    3   16 o  102.394   1.4297  104.922   2.0674   97.567   3.9813  112.868   4.3008   98.666   2.0176  106.121   2.0264 -7.454346 2.859499 
1 1 1  -24    3   17 o   40.340   1.6208   16.339   0.9214   16.094   1.9261   16.564   1.7664   40.043   2.4051   40.637   2.1734 -0.5943451 3.241606 
1 1 1  -24    3   18 o  231.281   2.4877  539.654   8.1360  527.342   16.186  552.096   16.358  228.616   3.5401  233.946   3.4962 -5.329865 4.975485 
1 1 1  -24    3   19 o   86.210   1.5081   74.429   1.8350   79.595   3.8584   69.744   3.4990   89.052   2.1664   83.369   2.0985 5.683739 3.016121 
1 1 1  -24    3   20 o   31.194   2.0097   9.7369   0.8293   10.104   2.1228   9.5017   1.3609   31.629   3.3557   30.758   2.2123 0.8707924 4.019311 
1 1 1  -24    3   21 o   59.798   1.5595   36.091   1.3101   32.711   2.6911   39.297   2.5528   57.037   2.3591   62.559   2.0403 -5.522099 3.118991 
1 1 1  -24    3   22 o   44.136   1.7815   19.646   1.1097   18.349   2.2303   20.930   2.2088   42.673   2.6132   45.599   2.4219 -2.926365 3.562974 
1 1 1  -24    3   23 o   32.868   2.1011   10.675   0.9540   7.7752   1.6620   14.583   2.2395   27.740   2.9956   37.996   2.9470 -10.25639 4.202153 
1 1 1  -24    3   24 o   25.290   2.8833   7.0588   0.9479   2.1903   1.7418   12.872   2.0797   14.907   4.9756   35.672   2.9151 -20.76480 5.766632 
1 1 1  -24    3   25 f   72.315   1.5270   52.694   1.5583   53.597   3.0228   51.732   3.2164   72.975   2.0712   71.654   2.2444 1.320717 3.054000 
1 1 1  -24    3   26 o   41.626   1.9502   17.555   1.1474   18.051   2.3562   17.083   2.2364   42.192   2.7922   41.060   2.7234 1.132694 3.900428 
1 1 1  -24    3   27 o   19.568   2.8182   4.0809   0.7663   5.3637   1.5575   2.8385   1.5084   22.886   3.4028   16.250   4.4933 6.635624 5.636364 
1 1 1  -24    3   28 o   37.005   1.9143   13.655   0.9756   11.858   1.6681   16.186   2.3501   34.192   2.4393   39.818   2.9510 -5.626251 3.828661 
1 1 1  -24    3   29 o   20.255   3.5553   4.5831   1.0275   3.5635   2.1166   5.5450   1.9968   17.975   5.4310   22.535   4.5897 -4.559732 7.110615 
1 1 1  -24    3   30 o   10.179   3.1364  -0.7690   0.8329  -2.1504   1.3670   1.3855   2.1320   6.7592   3.2719   13.599   5.3520 -6.839340 6.272891 
1 1 1  -24    3   31 o   67.616   1.6378   46.264   1.5425   49.690   3.4990   43.564   2.7587   69.731   2.5089   65.500   2.1059 4.231720 3.275558 
1 1 1  -24    3   32 o   28.030   2.8097   8.2835   1.0957   7.6063   1.9446   9.1576   2.5098   26.874   3.6179   29.185   4.2998 -2.311174 5.619400 
1 1 1  -24    3   33 o   63.239   1.7503   41.407   1.5482   36.483   3.2010   46.019   2.9983   59.412   2.6939   67.066   2.2353 -7.654106 3.500525 
1 1 1  -24    3   34 o   18.820   3.8276   4.1834   1.0829   3.5912   2.4637   4.6479   1.9323   17.553   5.9175   20.087   4.8563 -2.533463 7.655118 
1 1 1  -24    3   35 o   18.757   3.9098   4.2898   1.1407   5.3299   2.2303   3.2010   2.3347   21.036   5.2998   16.479   5.7495 4.556908 7.819553 
1 1 1  -24    3   36 o   18.388   2.9525   3.6102   1.0098   7.8244   1.9999  -0.6881   2.0398   26.748   3.7383   10.028   4.5711 16.71979 5.905059 
1 1 1  -24    3   37 o   32.222   2.6662   11.341   1.1945   10.801   2.1381   12.024   2.7064   31.642   3.3786   32.802   4.1254 -1.160000 5.332311 
1 1 1  -24    3   38 o   10.805   3.1040   0.1472   0.7583  -1.3916   1.2227   2.6604   1.9968   6.7456   3.2260   14.864   5.3040 -8.118128 6.208025 
1 1 1  -24    4    1 o   14.862   3.1347   2.1356   0.7611   3.3208   1.5176   0.9431   1.5268   17.831   4.2993   11.894   4.5630 5.937099 6.269335 
1 1 1  -24    4    2 f  104.499   1.6024  108.798   2.3393  115.077   5.2285  103.714   4.2332  107.206   2.4386  101.793   2.0793 5.412910 3.204707 
1 1 1  -24    4    3 f   79.293   1.4446   62.870   1.6172   57.403   3.1304   68.711   3.3454   75.730   2.0668   82.856   2.0188 -7.125809 2.889144 
1 1 1  -24    4    4 o   25.771   2.3749   7.1614   0.7615   3.5973   1.4899   10.887   1.5575   18.566   4.1210   32.976   2.3616 -14.40964 4.749731 
1 1 1  -24    4    5 o  271.892   3.7602   0.0000   0.0000  ?   ?   741.553   20.447  ?   ?   271.892   3.7602      ?      ? 
1 1 1  -24    4    6 o   72.498   1.3845   52.647   1.4147   46.504   2.7648   59.084   2.8969   68.162   2.0281   76.835   1.8851 -8.672997 2.768932 
1 1 1  -24    4    7 o  110.140   1.5083  121.124   2.3438  132.176   4.9428  111.157   4.4575  114.905   2.1508  105.375   2.1150 9.529518 3.016543 
1 1 1  -24    4    8 o   64.536   1.6124   41.647   1.4695   38.609   2.8355   44.916   3.0505   62.096   2.2831   66.976   2.2773 -4.880177 3.224718 
1 1 1  -24    4    9 o  142.310   1.6728  202.425   3.3560  194.402   6.3498  211.418   7.1178  139.333   2.2787  145.287   2.4496 -5.954437 3.345541 
1 1 1  -24    4   10 o  180.507   2.0435  326.642   5.2155  319.067   10.439  334.206   10.423  178.410   2.9255  182.604   2.8541 -4.194031 4.087055 
1 1 1  -24    4   11 o   87.841   1.6857   0.0000   0.0000  ?   ?    77.227   2.9614  ?   ?    87.841   1.6857      ?      ? 
1 1 1  -24    4   12 o   70.781   2.4435   0.0000   0.0000  ?   ?    50.200   3.4591  ?   ?    70.781   2.4435      ?      ? 
1 1 1  -24    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    4   14 o  142.853   1.7136  202.615   3.4304  234.802   7.6616  176.520   6.2116  153.012   2.5036  132.694   2.3406 20.31839 3.427262 
1 1 1  -24    4   15 f   56.512   1.3921   30.795   1.0735   41.527   2.7003   23.713   1.7818   64.370   2.0975   48.655   1.8310 15.71563 2.784246 
1 1 1  -24    4   16 o   73.959   1.3212   54.258   1.3644   60.967   3.0966   48.974   2.4392   77.996   1.9851   69.922   1.7442 8.073730 2.642501 
1 1 1  -24    4   17 o   62.769   1.3944   39.308   1.2312   45.684   2.6481   33.767   2.3009   67.504   1.9614   58.035   1.9824 9.469547 2.788718 
1 1 1  -24    4   18 o   55.382   1.3670   30.737   1.0646   31.046   2.2764   30.465   1.9999   55.635   2.0458   55.130   1.8138 0.5049591 2.734062 
1 1 1  -24    4   19 o  123.959   1.6524  154.448   2.8936  160.755   5.7385  148.033   5.8368  126.529   2.2677  121.389   2.4042 5.140335 3.304889 
1 1 1  -24    4   20 o   25.087   2.2639   6.2700   0.7909   7.2069   1.8217   5.5511   1.3978   26.707   3.4105   23.468   2.9780 3.239155 4.527751 
1 1 1  -24    4   21 o   32.949   2.0006   11.077   0.9077   12.113   1.6620   9.8304   1.9999   34.704   2.3944   31.194   3.2056 3.510588 4.001129 
1 1 1  -24    4   22 o   27.013   2.2021   7.3990   0.8346   7.7169   1.5821   7.0441   1.7664   27.652   2.8607   26.374   3.3487 1.277554 4.404299 
1 1 1  -24    4   23 o   64.685   1.4878   42.071   1.3580   46.249   2.7740   38.065   2.6604   67.841   2.0445   61.529   2.1619 6.311932 2.975521 
1 1 1  -24    4   24 o   58.884   1.6894   34.726   1.3965   41.540   3.0351   28.920   2.5866   64.206   2.3636   53.563   2.4145 10.64227 3.378855 
1 1 1  -24    4   25 f   63.695   1.5800   40.872   1.4218   38.108   2.7894   43.745   2.9000   61.492   2.2681   65.898   2.2003 -4.406315 3.160028 
1 1 1  -24    4   26 o   59.446   1.6095   35.536   1.3484   32.480   2.5344   39.011   2.8815   56.735   2.2335   62.156   2.3180 -5.421467 3.218967 
1 1 1  -24    4   27 o   57.235   1.6766   32.883   1.3377   35.906   3.0382   30.505   2.3900   59.513   2.5526   54.957   2.1744 4.555462 3.353166 
1 1 1  -24    4   28 o   88.432   1.6269   78.569   1.9974   85.051   4.5957   73.587   3.5328   91.524   2.5106   85.339   2.0699 6.185173 3.253870 
1 1 1  -24    4   29 o   7.5443   2.5579  -2.2903   0.8019  -1.5360   1.5114  -3.1427   1.7080   7.8718   3.7017   7.2167   3.5313 0.6550255 5.115878 
1 1 1  -24    4   30 o   19.764   2.9145   4.3230   0.8020   5.7723   1.5421   2.7525   1.6712   23.635   3.2624   15.893   4.8306 7.742475 5.829057 
1 1 1  -24    4   31 o   57.474   1.8739   33.744   1.5175   38.339   3.2133   29.632   2.8754   61.182   2.6260   53.766   2.6740 7.416908 3.747828 
1 1 1  -24    4   32 o   72.053   1.6656   53.043   1.6943   51.428   3.2532   54.798   3.5359   70.952   2.2926   73.154   2.4167 -2.201820 3.331152 
1 1 1  -24    4   33 o   69.910   1.7212   50.365   1.6946   46.200   3.4376   54.414   3.3423   66.946   2.5674   72.875   2.2932 -5.929039 3.442438 
1 1 1  -24    4   34 o   17.424   3.9635   3.5036   1.1487   4.4851   2.1811   2.4115   2.4269   19.479   5.4094   15.368   5.7943 4.110854 7.926912 
1 1 1  -24    4   35 o   49.370   2.0207   25.534   1.4021   29.952   2.9307   21.482   2.6880   53.557   2.7360   45.184   2.9745 8.373589 4.041489 
1 1 1  -24    4   36 o   50.279   1.9299   26.569   1.3716   25.894   2.7587   27.236   2.7279   49.597   2.7811   50.961   2.6765 -1.363537 3.859787 
1 1 1  -24    4   37 o   19.069   3.8144   4.2195   1.0087   2.7740   1.5852   6.7492   2.7740   15.303   4.7155   22.835   5.9969 -7.532669 7.628795 
1 1 1  -24    4   38 f   15.441   3.9156   2.5154   1.2401   0.0492   2.5129   4.9183   2.4484   11.622   5.2113   19.259   5.8456 -7.637013 7.831270 
1 1 1  -24    5    1 o  184.722   1.9409  341.362   5.0492  333.843   9.5293  349.836   10.740  182.576   2.6097  186.868   2.8736 -4.292099 3.881764 
1 1 1  -24    5    2 o   37.032   1.5521   13.742   0.8117   14.328   1.6036   13.142   1.6435   37.833   2.1193   36.231   2.2681 1.601974 3.104108 
1 1 1  -24    5    3 o   48.290   1.5077   23.339   1.0163   23.381   2.2426   23.304   1.8586   48.325   2.3203   48.255   1.9258 0.7057953E-01 3.015340 
1 1 1  -24    5    4 o   68.975   1.4455   47.591   1.4083   51.315   2.8938   44.062   2.7433   71.602   2.0208   66.348   2.0674 5.254311 2.890939 
1 1 1  -24    5    5 o  108.305   2.1160   0.0000   0.0000  ?   ?   117.418   4.5834  ?   ?   108.305   2.1160      ?      ? 
1 1 1  -24    5    6 o   45.884   1.4917   21.074   0.9670   21.031   1.8831   21.120   1.9876   45.837   2.0542   45.931   2.1636 -0.9450912E-01 2.983446 
1 1 1  -24    5    7 o   69.309   1.4702   47.951   1.4374   43.776   2.7279   52.602   3.0382   66.129   2.0626   72.488   2.0956 -6.359200 2.940402 
1 1 1  -24    5    8 o  230.247   2.3474  529.778   7.6051  563.822   16.414  500.385   14.171  237.087   3.4615  223.406   3.1716 13.68076 4.694814 
1 1 1  -24    5    9 o  184.734   2.0370  342.407   5.3088  331.674   10.927  352.549   10.325  181.898   3.0036  187.571   2.7523 -5.673187 4.073933 
1 1 1  -24    5   10 o   76.084   1.4385   57.447   1.5339   47.379   2.8047   69.599   3.3853   68.792   2.0386   83.377   2.0301 -14.58514 2.877021 
1 1 1  -24    5   11 o  229.902   3.0555  526.072   9.2303  556.941   24.091  506.898   14.964  235.044   5.1247  224.759   3.3288 10.28459 6.110945 
1 1 1  -24    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    5   14 o   13.310   2.4475   1.4382   0.6347  -1.4469   1.6251   3.2870   1.0414   8.5242   3.9598   18.095   2.8776 -9.570796 4.894935 
1 1 1  -24    5   15 o  136.626   1.7838  186.067   3.4267  212.889   7.4650  163.307   6.3345  145.662   2.5624  127.590   2.4823 18.07192 3.567636 
1 1 1  -24    5   16 o  102.048   1.5199  104.104   2.1842  110.245   4.6848   98.740   4.0919  104.848   2.2341   99.248   2.0615 5.600456 3.039863 
1 1 1  -24    5   17 o   44.581   1.5474   19.996   0.9715   22.029   1.9384   17.953   1.9476   46.868   2.0680   42.295   2.3025 4.572727 3.094823 
1 1 1  -24    5   18 o  107.826   1.5639  116.795   2.3814  122.640   4.7278  110.862   4.7985  110.560   2.1381  105.092   2.2830 5.467270 3.127867 
1 1 1  -24    5   19 o   20.468   2.7577   4.0697   0.7524   6.2699   1.9722   2.7126   1.2165   24.881   3.9634   16.055   3.8356 8.825726 5.515402 
1 1 1  -24    5   20 o   67.747   1.4226   46.160   1.3489   47.266   2.5129   44.879   2.9123   68.646   1.8303   66.848   2.1783 1.797958 2.845170 
1 1 1  -24    5   21 o  100.583   1.4835  101.667   2.1087   99.066   4.2639  104.211   4.1718   99.299   2.1470  101.867   2.0477 -2.567734 2.966916 
1 1 1  -24    5   22 o   31.147   2.2105   9.9411   0.9440   8.7890   2.1012   10.881   1.7142   29.434   3.5695   32.859   2.6083 -3.425783 4.420913 
1 1 1  -24    5   23 o   68.843   1.5146   47.392   1.4669   52.669   3.1857   42.888   2.7187   72.365   2.2011   65.321   2.0811 7.044395 3.029129 
1 1 1  -24    5   24 o   66.865   1.5346   44.467   1.4093   48.875   3.3669   41.294   2.4238   69.629   2.4178   64.101   1.8906 5.527466 3.069199 
1 1 1  -24    5   25 o   34.404   1.7312   11.860   0.8364   10.064   1.5421   13.990   1.8278   31.578   2.4418   37.230   2.4548 -5.651640 3.462400 
1 1 1  -24    5   26 o   78.957   1.5823   62.928   1.7639   63.240   3.4222   62.595   3.6403   79.184   2.1609   78.730   2.3119 0.4534912 3.164570 
1 1 1  -24    5   27 o   22.691   3.1683   5.3863   0.9916   3.8861   1.7756   7.2837   2.2456   18.903   4.7086   26.479   4.2403 -7.576069 6.336531 
1 1 1  -24    5   28 o   33.421   2.0484   11.463   0.9593   10.399   1.9968   12.448   1.8463   31.861   3.1336   34.980   2.6390 -3.119177 4.096794 
1 1 1  -24    5   29 o   64.588   1.7322   42.121   1.5692   34.747   2.8938   50.857   3.4283   58.444   2.4757   70.731   2.4235 -12.28674 3.464473 
1 1 1  -24    5   30 o   55.560   1.6293   31.334   1.2766   32.637   2.6972   30.164   2.4238   56.622   2.3818   54.497   2.2238 2.125755 3.258539 
1 1 1  -24    5   31 o   75.935   1.7432   58.825   1.8690   56.423   3.5850   61.440   3.9045   74.353   2.4108   77.516   2.5185 -3.163490 3.486390 
1 1 1  -24    5   32 o   50.784   1.7759   26.245   1.2627   29.399   2.8262   23.697   2.2825   53.449   2.6439   48.120   2.3717 5.328991 3.551738 
1 1 1  -24    5   33 o   36.851   2.0735   14.089   1.0491   14.460   2.4515   13.812   1.8340   37.078   3.3058   36.624   2.5038 0.4539375 4.146996 
1 1 1  -24    5   34 o   40.184   2.3909   17.427   1.3088   21.870   2.5590   12.776   2.6788   45.889   2.7882   34.478   3.8848 11.41124 4.781806 
1 1 1  -24    5   35 o   22.040   3.5605   5.6283   1.0315   5.1179   1.6835   6.4358   2.6634   21.316   4.0949   22.763   5.8258 -1.446772 7.120924 
1 1 1  -24    5   36 o   13.946   3.6780   1.5310   1.0709  -0.5806   1.9384   4.1380   2.3931   9.8655   4.4859   18.026   5.8299 -8.160154 7.356027 
1 1 1  -24    5   37 o   15.121   4.0597   2.3535   1.2842   3.9352   2.4668   0.6359   2.6788   17.542   5.9212   12.700   5.5554 4.842467 8.119341 
1 1 1  -24    5   38 o   35.305   2.4631   13.717   1.2137   13.041   2.6081   14.306   2.2702   34.175   3.8159   36.434   3.1155 -2.259796 4.926157 
1 1 1  -24    6    1 o  117.281   1.5890  137.243   2.6154  144.135   5.7139  131.426   4.8230  119.978   2.3812  114.583   2.1046 5.395226 3.177984 
1 1 1  -24    6    2 o  159.335   1.8427  253.184   4.1243  238.528   7.6124  270.514   9.0010  154.337   2.4662  164.334   2.7386 -9.996216 3.685376 
1 1 1  -24    6    3 o  137.284   1.7105  188.718   3.3208  189.131   6.6632  188.307   6.6202  137.433   2.4241  137.135   2.4137 0.2986755 3.420909 
1 1 1  -24    6    4 o   69.542   1.8796   0.0000   0.0000  ?   ?    48.399   2.6143  ?   ?    69.542   1.8796      ?      ? 
1 1 1  -24    6    5 o  221.973   3.4059   0.0000   0.0000  ?   ?   494.054   15.120  ?   ?   221.973   3.4059      ?      ? 
1 1 1  -24    6    6 o   33.502   1.8574   11.243   0.8781   12.402   1.8002   10.141   1.7142   35.188   2.5579   31.817   2.6938 3.371651 3.714808 
1 1 1  -24    6    7 o  160.126   1.8868  256.869   4.2723  251.861   8.5156  261.912   8.5739  158.558   2.6853  161.695   2.6513 -3.136688 3.773620 
1 1 1  -24    6    8 o  142.043   2.4168   0.0000   0.0000  ?   ?   202.073   6.8659  ?   ?   142.043   2.4168      ?      ? 
1 1 1  -24    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    6   10 o  135.721   2.3683  171.539   3.9007  229.669   12.408  144.885   5.6893  151.174   4.1038  120.269   2.3653 30.90464 4.736647 
1 1 1  -24    6   11 o   45.396   2.9612   17.533   1.4423   29.488   5.7416   13.523   1.9261   54.059   5.3104   36.733   2.6218 17.32602 5.922394 
1 1 1  -24    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    6   13 o   94.875   1.4762   90.169   1.9804   92.479   4.0090   87.914   3.9137   96.076   2.0863   93.675   2.0890 2.401489 2.952416 
1 1 1  -24    6   14 f  112.328   2.3260   0.0000   0.0000  ?   ?   126.505   5.2255  ?   ?   112.328   2.3260      ?      ? 
1 1 1  -24    6   15 o  113.571   1.6816  123.480   2.5866  172.440   6.6724   92.486   4.2240  131.094   2.5449   96.048   2.1989 35.04656 3.363265 
1 1 1  -24    6   16 o   75.592   2.0441   0.0000   0.0000  ?   ?    57.284   3.0904  ?   ?    75.592   2.0441      ?      ? 
1 1 1  -24    6   17 o   68.930   1.4671   47.123   1.4153   55.195   3.1857   40.670   2.5467   74.174   2.1474   63.685   1.9994 10.48958 2.934134 
1 1 1  -24    6   18 o   41.354   1.6047   17.168   0.9319   17.145   1.9999   17.188   1.7449   41.317   2.4201   41.390   2.1078 -0.7328796E-01 3.209381 
1 1 1  -24    6   19 o   70.115   1.4793   49.263   1.4646   53.219   3.0505   45.610   2.8170   72.818   2.0946   67.412   2.0894 5.405876 2.958545 
1 1 1  -24    6   20 o   67.336   1.5120   45.519   1.4376   49.561   2.9491   41.675   2.8047   70.257   2.0988   64.415   2.1771 5.841347 3.024022 
1 1 1  -24    6   21 o   29.744   2.0876   8.7376   0.8415   10.088   2.1074   7.8397   1.4008   31.580   3.3366   27.908   2.5097 3.671568 4.175137 
1 1 1  -24    6   22 o   72.553   1.4978   52.905   1.5364   53.198   3.1212   52.620   3.0259   72.746   2.1452   72.360   2.0909 0.3864975 2.995642 
1 1 1  -24    6   23 o   69.527   1.6022   48.639   1.5750   46.869   3.1150   50.448   3.1857   68.245   2.2822   70.809   2.2495 -2.563980 3.204491 
1 1 1  -24    6   24 o   79.190   1.4901   62.772   1.6606   69.793   3.5973   56.752   3.0843   83.268   2.1601   75.111   2.0532 8.157448 2.980156 
1 1 1  -24    6   25 o   69.701   1.5778   48.604   1.5402   53.591   3.4345   44.550   2.7924   72.887   2.3560   66.515   2.0991 6.372185 3.155511 
1 1 1  -24    6   26 o   52.373   1.5884   27.677   1.1760   28.465   2.4054   26.923   2.3009   53.098   2.2650   51.648   2.2275 1.450294 3.176807 
1 1 1  -24    6   27 o   55.881   1.8041   31.433   1.4136   35.131   3.1396   28.404   2.5713   58.811   2.6692   52.951   2.4279 5.859234 3.608285 
1 1 1  -24    6   28 o   44.447   1.9668   20.125   1.2348   19.415   2.3808   20.890   2.5651   43.651   2.7271   45.244   2.8348 -1.593422 3.933567 
1 1 1  -24    6   29 o   23.573   2.6543   5.9234   0.8469   4.7985   1.7234   7.0103   1.6650   21.043   4.2437   26.104   3.1892 -5.060648 5.308530 
1 1 1  -24    6   30 o   26.724   3.0548   7.7338   1.0900   10.933   2.3409   4.9459   2.0398   32.394   3.6132   21.054   4.9266 11.33986 6.109556 
1 1 1  -24    6   31 o   7.7503   2.6123  -1.7001   0.7524  -1.8094   1.3056  -1.5514   1.7756   6.8173   3.2778   8.6833   4.0685 -1.866063 5.224650 
1 1 1  -24    6   32 o   12.662   3.4360   0.7804   0.8704   3.2348   2.3071  -0.7066   1.3978   16.976   5.7263   8.3476   3.7993 8.628335 6.872022 
1 1 1  -24    6   33 o   63.447   1.8264   41.516   1.6372   40.431   3.1734   42.673   3.3823   62.628   2.5335   64.266   2.6315 -1.637814 3.652856 
1 1 1  -24    6   34 o   10.310   3.2301  -0.4685   0.9662   0.5499   1.8801  -1.5452   1.9876   11.426   4.8148   9.1938   4.3072 2.231949 6.460194 
1 1 1  -24    6   35 o   46.185   2.3098   22.677   1.5072   24.201   3.0996   21.234   2.9338   47.711   3.2484   44.660   3.2845 3.050465 4.619532 
1 1 1  -24    6   36 o   37.024   2.3962   15.023   1.2100   13.081   2.6849   16.616   2.2026   34.354   3.9077   39.694   2.7745 -5.339634 4.792497 
1 1 1  -24    6   37 o   11.027   3.4364   0.1772   1.0228   0.4024   2.3224   0.0000   1.8278   11.793   5.1657   10.260   4.5333 1.532762 6.872845 
1 1 1  -24    6   38 o   18.055   3.8271   4.1617   1.0566   3.4621   2.0029   4.9428   2.2364   16.541   5.3320   19.570   5.4916 -3.029814 7.654243 
1 1 1  -24    7    1 o   13.458   3.5342   0.9548   0.9956   2.5006   1.8493  -0.8479   2.1565   15.962   5.1213   10.955   4.8720 5.007159 7.068476 
1 1 1  -24    7    2 o   95.820   1.4699   91.892   1.9784   92.138   4.2455   91.678   3.7048   95.934   2.2127   95.706   1.9355 0.2272720 2.939799 
1 1 1  -24    7    3 f  160.909   2.5497   0.0000   0.0000  ?   ?   259.314   8.2053  ?   ?   160.909   2.5497      ?      ? 
1 1 1  -24    7    4 o   76.954   1.4310   58.492   1.5235   65.885   3.5819   53.020   2.6511   81.123   2.2077   72.786   1.8212 8.336815 2.861960 
1 1 1  -24    7    5 o  207.693   3.1586   0.0000   0.0000  ?   ?   432.405   13.120  ?   ?   207.693   3.1586      ?      ? 
1 1 1  -24    7    6 o   83.621   2.1307   0.0000   0.0000  ?   ?    70.005   3.5635  ?   ?    83.621   2.1307      ?      ? 
1 1 1  -24    7    7 o  118.481   2.2285   0.0000   0.0000  ?   ?   140.559   5.2808  ?   ?   118.481   2.2285      ?      ? 
1 1 1  -24    7    8 o  165.243   1.9625  271.605   4.5373  250.343   8.1992  297.950   10.159  158.078   2.5934  172.409   2.9462 -14.33098 3.925039 
1 1 1  -24    7    9 o  147.985   2.3094   0.0000   0.0000  ?   ?   219.331   6.8352  ?   ?   147.985   2.3094      ?      ? 
1 1 1  -24    7   10 o  194.819   3.9579  381.358   15.421  381.358   15.421  ?   ?   194.819   3.9579  ?   ?       ?      ? 
1 1 1  -24    7   11 o  194.647   3.2526  356.683   7.9140  475.567   23.995  298.177   11.809  216.958   5.5300  172.337   3.4261 44.62077 6.505263 
1 1 1  -24    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    7   13 o  104.584   1.5857  108.880   2.3295  128.342   5.0780   92.384   4.3039  113.160   2.2437   96.008   2.2414 17.15170 3.171481 
1 1 1  -24    7   14 o   79.844   1.5183   63.457   1.7007   76.416   3.7110   52.494   3.1396   87.318   2.1250   72.369   2.1692 14.94993 3.036566 
1 1 1  -24    7   15 o   64.512   1.3353   42.003   1.2033   50.206   2.4330   33.976   2.3808   70.800   1.7182   58.224   2.0445 12.57600 2.670663 
1 1 1  -24    7   16 o   45.958   1.5346   20.730   0.9770   25.691   2.3163   17.111   1.6896   50.604   2.2886   41.312   2.0449 9.292210 3.069148 
1 1 1  -24    7   17 o   25.292   2.0270   6.4768   0.7180   7.4312   1.4254   5.5081   1.4469   27.194   2.6208   23.390   3.0930 3.803848 4.054006 
1 1 1  -24    7   18 o   85.234   1.5178   72.306   1.8151   82.142   4.0212   64.214   3.3085   90.464   2.2226   80.004   2.0677 10.45911 3.035677 
1 1 1  -24    7   19 o   82.805   1.4536   68.839   1.6979   76.149   3.4744   61.852   3.3208   87.115   1.9942   78.495   2.1153 8.619469 2.907105 
1 1 1  -24    7   20 o   34.187   1.6248   11.717   0.7798   14.051   1.6589   9.6461   1.4715   37.398   2.2178   30.976   2.3752 6.422609 3.249695 
1 1 1  -24    7   21 o   56.956   1.4658   32.518   1.1751   33.844   2.5190   31.359   2.2026   58.030   2.1705   55.883   1.9707 2.146606 2.931690 
1 1 1  -24    7   22 o   49.635   1.5693   24.948   1.0594   35.755   2.3101   15.793   1.9569   59.668   1.9358   39.603   2.4706 20.06514 3.138695 
1 1 1  -24    7   23 o  105.790   1.5080  112.411   2.2526  122.223   4.6756  103.290   4.3469  110.243   2.1206  101.338   2.1447 8.904083 3.016086 
1 1 1  -24    7   24 o  125.176   1.8330  157.622   3.2113  165.135   7.1025  151.422   5.8614  127.800   2.7787  122.552   2.3914 5.247345 3.666075 
1 1 1  -24    7   25 f   63.028   1.7128   40.399   1.5099   33.758   3.0321   46.986   3.0075   57.779   2.6239   68.277   2.2024 -10.49855 3.425668 
1 1 1  -24    7   26 o   54.540   1.7460   30.242   1.3312   28.167   2.8385   32.075   2.5068   52.710   2.6926   56.370   2.2235 -3.659779 3.491989 
1 1 1  -24    7   27 o   59.197   1.5409   35.384   1.2886   36.784   2.6726   34.081   2.4883   60.316   2.2155   58.079   2.1422 2.237972 3.081805 
1 1 1  -24    7   28 o   33.985   2.1014   11.577   0.9909   9.4280   1.7234   14.484   2.3316   30.385   2.8359   37.585   3.1018 -7.200384 4.202826 
1 1 1  -24    7   29 o   16.861   3.9167   3.0042   1.0997   3.7847   2.1873   2.2149   2.2118   18.462   5.5094   15.260   5.5686 3.202514 7.833480 
1 1 1  -24    7   30 o   17.972   3.3464   3.6169   0.8729   4.2424   1.5944   2.8600   1.9292   19.709   4.1726   16.235   5.2329 3.474659 6.692791 
1 1 1  -24    7   31 o   64.763   1.6586   42.638   1.5050   44.728   3.3116   40.898   2.7587   66.123   2.5041   63.403   2.1755 2.719997 3.317119 
1 1 1  -24    7   32 o   8.4686   2.7658  -1.1572   0.7451  -1.9476   1.2872  -0.0707   1.7695   6.5909   3.1877   10.346   4.5206 -3.755326 5.531527 
1 1 1  -24    7   33 o   19.933   3.4908   4.6497   0.9871   5.3852   1.8033   3.7601   2.1811   21.974   4.2550   17.892   5.5350 4.081957 6.981512 
1 1 1  -24    7   34 o   62.385   1.7937   40.163   1.5446   40.756   3.5451   39.706   2.7371   62.540   2.8343   62.230   2.1992 0.3098793 3.587434 
1 1 1  -24    7   35 o   31.054   2.9752   11.065   1.1642   8.8566   2.7341   12.703   2.0275   27.349   5.1865   34.759   2.9165 -7.410704 5.950300 
1 1 1  -24    7   36 o   35.786   2.0929   13.613   1.0585   13.726   2.1658   13.505   2.0705   35.890   3.0172   35.682   2.9013 0.2075005 4.185862 
1 1 1  -24    7   37 o   14.269   3.6487   2.3442   0.9467   2.3531   1.8340   2.3347   1.9569   14.256   5.0836   14.283   5.2353 -0.2684498E-01 7.297354 
1 1 1  -24    7   38 o   22.239   3.2468   5.9277   0.9875   6.0918   1.9538   5.7600   1.9968   22.661   4.4701   21.817   4.7102 0.8437519 6.493686 
1 1 1  -24    8    1 o   65.945   1.9123   0.0000   0.0000  ?   ?    43.527   2.5221  ?   ?    65.945   1.9123      ?      ? 
1 1 1  -24    8    2 o  159.264   2.5953   0.0000   0.0000  ?   ?   254.070   8.2667  ?   ?   159.264   2.5953      ?      ? 
1 1 1  -24    8    3 o   31.864   2.0908   10.369   0.9172   8.1469   1.9077   12.426   1.7664   28.504   3.3464   35.224   2.5074 -6.720011 4.181588 
1 1 1  -24    8    4 o   53.865   1.5419   29.052   1.1740   28.849   2.3869   29.248   2.3101   53.678   2.2234   54.051   2.1370 -0.3727837 3.083846 
1 1 1  -24    8    5 o   92.108   2.1429   0.0000   0.0000  ?   ?    84.938   3.9475  ?   ?    92.108   2.1429      ?      ? 
1 1 1  -24    8    6 o   69.691   1.4729   48.630   1.4493   48.829   2.8109   48.418   2.9921   69.841   2.0123   69.541   2.1513 0.3002548 2.945804 
1 1 1  -24    8    7 o  162.193   2.8969   0.0000   0.0000  ?   ?   263.663   9.3972  ?   ?   162.193   2.8969      ?      ? 
1 1 1  -24    8    8 o   46.091   1.6657   21.315   1.0820   19.022   2.1412   23.657   2.1873   43.577   2.4568   48.604   2.2501 -5.027313 3.331461 
1 1 1  -24    8    9 o   10.880   3.5030  -1.6559   1.2036  -0.8079   2.3531  -2.5436   2.4637   11.567   5.1229   10.193   4.7790 1.373875 7.005908 
1 1 1  -24    8   10 o   82.067   1.9139   66.131   2.0532   73.630   5.4958   61.658   3.2778   85.667   3.2077   78.468   2.0886 7.198799 3.827735 
1 1 1  -24    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    8   13 o   8.9917   2.7784  -0.8091   0.7321  -2.3747   1.6282   0.4700   1.3302   7.6490   3.6735   10.334   4.1694 -2.685322 5.556828 
1 1 1  -24    8   14 o   32.005   1.7129   10.277   0.7747   10.442   1.5268   10.107   1.5729   32.268   2.3658   31.742   2.4776 0.5259686 3.425721 
1 1 1  -24    8   15 o   67.958   2.2783   46.317   3.0966   46.317   3.0966  ?   ?    67.958   2.2783  ?   ?       ?      ? 
1 1 1  -24    8   16 o   54.462   1.3469   29.351   1.0243   36.738   2.3101   23.467   1.8401   60.540   1.9080   48.385   1.9015 12.15424 2.693724 
1 1 1  -24    8   17 o   73.486   1.4119   53.907   1.4591   58.380   3.1703   50.092   2.7034   76.289   2.0778   70.683   1.9123 5.605888 2.823877 
1 1 1  -24    8   18 o   49.855   1.5487   24.889   1.0854   25.875   2.3439   24.038   2.0214   50.762   2.3087   48.947   2.0648 1.814781 3.097399 
1 1 1  -24    8   19 o  103.055   1.5851  106.210   2.2825  111.821   5.0903  101.649   4.1380  105.475   2.4130  100.634   2.0560 4.841103 3.170117 
1 1 1  -24    8   20 o   27.950   2.3706   7.8152   0.9017   11.566   2.0705   4.9213   1.5974   33.856   3.0579   22.044   3.6233 11.81157 4.741147 
1 1 1  -24    8   21 o   23.471   2.6229   5.4429   0.8242   7.7660   2.0613   3.8953   1.3732   27.657   3.7266   19.284   3.6920 8.372616 5.245823 
1 1 1  -24    8   22 o   78.197   1.5160   60.820   1.6568   69.317   3.7509   54.098   2.9676   83.014   2.2592   73.380   2.0221 9.634575 3.031945 
1 1 1  -24    8   23 o   68.556   1.5641   46.225   1.4840   57.975   3.5328   37.715   2.5590   75.873   2.3281   61.238   2.0894 14.63494 3.128173 
1 1 1  -24    8   24 o  105.401   1.6182  111.443   2.3960  119.547   5.2316  104.595   4.4206  108.880   2.4025  101.923   2.1686 6.957108 3.236469 
1 1 1  -24    8   25 o   42.074   1.6382   17.813   0.9679   21.274   2.0613   14.749   1.8248   45.928   2.2441   38.220   2.3872 7.707882 3.276332 
1 1 1  -24    8   26 o   50.380   1.6481   25.886   1.1580   29.119   2.2303   22.395   2.4084   53.737   2.0752   47.023   2.5609 6.713821 3.296132 
1 1 1  -24    8   27 o   55.222   1.8058   30.954   1.4100   30.357   2.8170   31.552   2.8232   54.682   2.5758   55.762   2.5314 -1.080196 3.611529 
1 1 1  -24    8   28 o   24.377   2.2287   6.0916   0.7665   5.4866   1.4684   6.7523   1.6036   23.108   3.1773   25.646   3.1263 -2.538054 4.457466 
1 1 1  -24    8   29 o   74.451   1.6566   56.288   1.7422   57.339   3.6035   55.305   3.3731   75.095   2.3993   73.808   2.2850 1.287071 3.313284 
1 1 1  -24    8   30 o   13.128   3.5752   1.0990   0.9011   2.9184   2.4054   0.0092   1.4408   16.660   5.8337   9.5969   4.1349 7.062829 7.150418 
1 1 1  -24    8   31 o   12.606   3.7303   0.7060   1.1066   0.6390   2.4361   0.7619   2.0275   12.941   5.4683   12.272   5.0752 0.6689167 7.460576 
1 1 1  -24    8   32 o   40.236   1.9301   16.651   1.0940   15.474   2.0490   17.999   2.3470   38.755   2.6436   41.717   2.8130 -2.961845 3.860261 
1 1 1  -24    8   33 o   12.904   3.0501   1.2515   0.6811   3.6772   1.8493  -0.1628   1.0783   17.828   4.9909   7.9805   3.5076 9.847237 6.100194 
1 1 1  -24    8   34 o   17.987   3.1007   3.7004   0.7877   3.0228   1.5483   4.4022   1.6036   16.217   4.5753   19.757   4.1861 -3.540033 6.201385 
1 1 1  -24    8   35 o   22.695   3.3637   6.0030   1.0326   6.3498   1.8094   5.5419   2.4054   24.187   3.7405   21.203   5.5916 2.983650 6.727316 
1 1 1  -24    8   36 f   12.950   3.4774   1.6198   0.9128   2.3286   1.6835   0.7803   1.9937   14.196   4.8890   11.704   4.9463 2.492287 6.954712 
1 1 1  -24    8   37 o   21.171   4.2138   5.9443   1.3315   4.8937   2.6327   7.0195   2.6941   19.095   6.1088   23.247   5.8057 -4.152788 8.427554 
1 1 1  -24    8   38 o   9.1844   3.0143  -1.0210   0.9429  -1.6097   1.8586  -0.4147   1.9139   8.5186   4.0417   9.8502   4.4732 -1.331588 6.028624 
1 1 1  -24    9    1 o   64.498   2.2052   0.0000   0.0000  ?   ?    41.653   2.8447  ?   ?    64.498   2.2052      ?      ? 
1 1 1  -24    9    2 o  102.586   2.2010   0.0000   0.0000  ?   ?   105.369   4.5158  ?   ?   102.586   2.2010      ?      ? 
1 1 1  -24    9    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    9    4 o  145.656   2.7639   0.0000   0.0000  ?   ?   212.579   8.0517  ?   ?   145.656   2.7639      ?      ? 
1 1 1  -24    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    9    6 o  170.794   2.8833   0.0000   0.0000  ?   ?   292.365   9.8488  ?   ?   170.794   2.8833      ?      ? 
1 1 1  -24    9    7 o  141.160   2.4265   0.0000   0.0000  ?   ?   199.591   6.8506  ?   ?   141.160   2.4265      ?      ? 
1 1 1  -24    9    8 o   23.643   3.5788   5.8401   1.1598   6.1317   2.4238   5.5726   2.2241   24.206   5.1594   23.079   4.9610 1.127296 7.157590 
1 1 1  -24    9    9 o   24.972   3.3402   6.4335   1.1429   4.0735   2.1320   9.1607   2.4637   19.756   5.2891   30.188   4.0806 -10.43238 6.680309 
1 1 1  -24    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24    9   12 o   52.678   1.8322   26.732   1.2581   32.766   3.4744   23.307   1.9722   57.124   3.0411   48.233   2.0445 8.891121 3.664492 
1 1 1  -24    9   13 o   81.835   1.4162   66.032   1.6156   81.866   3.7079   53.806   2.8631   90.387   2.0511   73.284   1.9534 17.10243 2.832492 
1 1 1  -24    9   14 o   77.615   1.3947   58.512   1.4825   74.671   3.6741   47.582   2.4852   86.310   2.1284   68.921   1.8030 17.38866 2.789444 
1 1 1  -24    9   15 o  100.528   1.4930  101.072   2.1110  105.477   4.5496   97.259   3.9383  102.553   2.2182   98.504   1.9991 4.049004 2.986069 
1 1 1  -24    9   16 o  107.411   1.5417  115.415   2.3349  123.771   4.9643  107.996   4.4083  111.062   2.2350  103.760   2.1243 7.301437 3.083436 
1 1 1  -24    9   17 o   45.060   1.5352   20.007   0.9575   27.113   2.2149   14.595   1.6865   51.985   2.1304   38.136   2.2112 13.84906 3.070492 
1 1 1  -24    9   18 o   50.708   1.3467   25.613   0.9597   29.046   2.1012   22.727   1.7664   53.810   1.9525   47.606   1.8552 6.204811 2.693322 
1 1 1  -24    9   19 o   39.001   1.7427   15.203   0.9532   18.432   2.0705   12.448   1.7664   42.820   2.4177   35.181   2.5104 7.638245 3.485339 
1 1 1  -24    9   20 o   34.870   1.7562   12.430   0.8408   10.644   1.8401   13.932   1.5483   32.496   2.8314   37.244   2.0786 -4.748806 3.512395 
1 1 1  -24    9   21 o   25.806   2.4620   6.7513   0.8966   6.7676   1.7295   6.7338   1.8616   25.852   3.3451   25.761   3.6133 0.9139061E-01 4.923985 
1 1 1  -24    9   22 o   94.749   1.4847   89.337   1.9712  104.021   4.4022   77.430   3.5697  101.714   2.1640   87.784   2.0332 13.93072 2.969315 
1 1 1  -24    9   23 o   45.803   1.6347   21.252   1.0485   22.991   2.0060   19.347   2.1965   47.807   2.0980   43.800   2.5074 4.006718 3.269373 
1 1 1  -24    9   24 o   57.822   1.6261   33.310   1.3148   41.082   2.9460   27.046   2.3747   63.842   2.3073   51.803   2.2920 12.03902 3.252216 
1 1 1  -24    9   25 o   46.399   1.8263   21.660   1.1760   22.877   2.6911   20.714   2.0890   47.496   2.8330   45.302   2.3056 2.194038 3.652601 
1 1 1  -24    9   26 o   81.634   1.5147   67.274   1.7479   64.669   3.4836   69.897   3.5082   80.035   2.1763   83.232   2.1075 -3.197121 3.029499 
1 1 1  -24    9   27 f   57.947   1.5867   33.956   1.2995   35.733   2.6634   32.262   2.5375   59.429   2.2409   56.466   2.2469 2.962124 3.173318 
1 1 1  -24    9   28 o   29.692   2.6479   9.1629   1.1110   9.0317   2.2610   9.2897   2.1842   29.455   3.8380   29.930   3.6489 -0.4745331 5.295735 
1 1 1  -24    9   29 o   37.875   1.7851   14.386   0.9292   16.377   2.2333   12.967   1.5913   40.005   2.7913   35.746   2.2259 4.259109 3.570156 
1 1 1  -24    9   30 o   12.490   3.4482   0.9256   0.9171   2.2211   1.9845  -0.1874   1.7050   14.883   5.2900   10.097   4.4245 4.785294 6.896375 
1 1 1  -24    9   31 o   45.111   1.9233   20.908   1.2015   20.736   2.1473   21.126   2.7279   45.046   2.3835   45.176   3.0192 -0.1299057 3.846662 
1 1 1  -24    9   32 o   20.379   3.4398   4.7529   0.9681   4.5066   2.1842   4.9490   1.7388   19.651   5.3954   21.106   4.2683 -1.455564 6.879614 
1 1 1  -24    9   33 o   13.176   3.5880   1.2041   0.9456  -0.0737   1.5852   3.0935   2.3439   9.7796   4.2758   16.573   5.7629 -6.792932 7.175924 
1 1 1  -24    9   34 o   43.548   2.0145   19.639   1.2245   17.824   2.1903   21.940   2.7771   41.419   2.6441   45.678   3.0398 -4.259823 4.028904 
1 1 1  -24    9   35 o   9.3219   3.0422  -1.0740   0.9472  -0.5345   1.8493  -1.6404   1.9415   9.7618   4.4191   8.8820   4.1822 0.8797321 6.084346 
1 1 1  -24    9   36 o   20.069   3.9533   5.1049   1.1827   4.0827   2.3531   6.1379   2.3777   17.907   5.7800   22.230   5.3950 -4.322880 7.906608 
1 1 1  -24    9   37 o   18.494   3.9085   4.3240   1.0759   3.6311   1.8678   5.2654   2.5375   17.080   5.0900   19.907   5.9328 -2.826712 7.817051 
1 1 1  -24    9   38 o   17.622   4.1134   4.0067   1.1557   2.8385   1.9507   5.7047   2.8355   15.117   5.2573   20.127   6.3279 -5.010220 8.226888 
1 1 1  -24   10    1 o   70.975   1.4438   50.303   1.4306   51.809   3.1826   49.072   2.5989   71.930   2.2123   70.019   1.8559 1.911995 2.887628 
1 1 1  -24   10    2 o   75.348   2.2363   0.0000   0.0000  ?   ?    56.850   3.3700  ?   ?    75.348   2.2363      ?      ? 
1 1 1  -24   10    3 o  125.422   2.5253   0.0000   0.0000  ?   ?   157.578   6.3345  ?   ?   125.422   2.5253      ?      ? 
1 1 1  -24   10    4 o   62.244   1.5231   38.245   1.3237   46.903   3.0106   31.451   2.3624   68.441   2.1994   56.047   2.1075 12.39345 3.046109 
1 1 1  -24   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   10    6 o   94.925   1.7162   90.220   2.2954   91.029   4.8445   89.490   4.3622   95.322   2.5412   94.528   2.3074 0.7940063 3.432420 
1 1 1  -24   10    7 o   65.922   1.8494   44.270   1.5991   40.243   3.9813   46.974   2.6726   63.345   3.1425   68.499   1.9509 -5.153801 3.698844 
1 1 1  -24   10    8 o  110.151   2.4236   0.0000   0.0000  ?   ?   121.553   5.3391  ?   ?   110.151   2.4236      ?      ? 
1 1 1  -24   10    9 o  110.547   2.4347  116.539   3.4326  147.493   9.9379  100.205   5.2439  121.106   4.1030   99.988   2.6223 21.11799 4.869383 
1 1 1  -24   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   10   11 o   71.853   1.8170   0.0000   0.0000  ?   ?    51.702   2.6112  ?   ?    71.853   1.8170      ?      ? 
1 1 1  -24   10   12 o   44.478   1.8584   17.233   1.0293   32.892   3.2840   10.085   1.4991   57.240   2.8686   31.716   2.3634 25.52475 3.716763 
1 1 1  -24   10   13 o   14.295   2.9253   1.8690   0.6996   3.6065   1.5114   0.3717   1.3025   18.545   4.1757   10.045   4.0980 8.499826 5.850587 
1 1 1  -24   10   14 o   37.020   1.8158   13.632   0.9286   14.733   2.1719   12.810   1.6220   38.299   2.8354   35.741   2.2691 2.558617 3.631608 
1 1 1  -24   10   15 o   38.263   1.4908   14.483   0.7950   16.868   1.8278   12.647   1.4070   41.006   2.2287   35.519   1.9806 5.487476 2.981601 
1 1 1  -24   10   16 o  103.519   1.4914  107.397   2.1543  108.574   4.7739  106.429   3.9260  104.005   2.2950  103.032   1.9052 0.9726105 2.982797 
1 1 1  -24   10   17 o   93.887   1.4001   86.598   1.8025  101.493   4.3930   76.235   3.0566  100.563   2.1842   87.212   1.7524 13.35140 2.800291 
1 1 1  -24   10   18 o   28.003   2.1194   7.9015   0.8384   8.4818   1.7080   7.3421   1.6466   29.017   2.9432   26.990   3.0504 2.027138 4.238778 
1 1 1  -24   10   19 o   62.219   1.3528   38.587   1.1825   32.855   2.1873   45.333   2.5743   57.222   1.9112   67.216   1.9150 -9.993450 2.705518 
1 1 1  -24   10   20 o   36.303   1.9152   13.324   0.9763   12.555   2.0490   14.024   1.8647   35.279   2.9041   37.327   2.4978 -2.048363 3.830478 
1 1 1  -24   10   21 o   51.845   1.5070   26.795   1.0960   32.047   2.4115   22.419   2.0091   56.463   2.1355   47.227   2.1270 9.236012 3.014048 
1 1 1  -24   10   22 o   95.207   1.6841   91.923   2.2422   81.500   4.6664  101.563   4.3162   89.914   2.5949  100.501   2.1473 -10.58624 3.368164 
1 1 1  -24   10   23 o   64.706   1.6300   40.892   1.4422   51.757   3.5881   33.589   2.4115   71.630   2.5046   57.781   2.0868 13.84893 3.259993 
1 1 1  -24   10   24 o   61.052   1.5884   37.499   1.3680   39.113   2.8846   36.044   2.6020   62.284   2.3157   59.819   2.1749 2.464550 3.176871 
1 1 1  -24   10   25 o   45.690   1.5011   21.056   0.9595   20.948   2.0920   21.148   1.7725   45.550   2.2964   45.830   1.9338 -0.2801971 3.002181 
1 1 1  -24   10   26 o   65.398   1.5899   43.333   1.4640   40.815   3.0198   45.702   2.8416   63.509   2.3774   67.288   2.1115 -3.778881 3.179754 
1 1 1  -24   10   27 o   16.937   3.2722   2.4774   0.9639   6.2607   2.2548  -0.3471   1.6835   23.966   4.8737   9.9077   4.3675 14.05794 6.544333 
1 1 1  -24   10   28 o   41.297   1.8812   17.490   1.0890   20.029   2.1719   14.936   2.1842   44.383   2.4468   38.211   2.8580 6.171303 3.762333 
1 1 1  -24   10   29 o   25.871   3.0889   7.1702   1.1062   7.6278   2.2579   6.7307   2.1688   26.899   4.1971   24.843   4.5332 2.055162 6.177812 
1 1 1  -24   10   30 f   29.978   2.0462   9.2853   0.8609   7.9595   1.7142   10.623   1.7295   27.760   3.0875   32.195   2.6860 -4.434759 4.092345 
1 1 1  -24   10   31 o   24.969   3.5351   7.0329   1.2028   6.9335   2.3255   7.1393   2.4914   24.864   4.8495   25.074   5.1450 -0.2104435 7.070293 
1 1 1  -24   10   32 o   24.913   3.2677   6.6734   1.0994   4.1380   1.8647   10.316   2.6788   18.993   4.8826   30.832   4.3441 -11.83914 6.535385 
1 1 1  -24   10   33 o   31.962   2.9683   11.024   1.3349   12.795   2.8477   9.4618   2.5129   34.403   4.1388   29.521   4.2561 4.882055 5.936695 
1 1 1  -24   10   34 o   19.389   3.6651   4.4207   0.9956   5.0350   2.4177   3.9905   1.6927   20.226   5.7208   18.551   4.5830 1.675425 7.330172 
1 1 1  -24   10   35 o   23.508   2.8698   6.3747   0.8936   9.1730   1.8248   3.6895   1.7510   29.399   3.1035   17.617   4.8282 11.78185 5.739644 
1 1 1  -24   10   36 o   19.734   3.4291   4.6675   0.9686   6.1686   2.0337   3.3024   1.8493   22.959   4.5911   16.508   5.0946 6.451590 6.858101 
1 1 1  -24   10   37 o   47.384   2.0704   24.018   1.3816   21.538   2.7525   26.517   2.7740   44.769   3.0742   49.998   2.7741 -5.229931 4.140779 
1 1 1  -24   10   38 o   26.229   3.2743   8.4066   1.1472   5.8184   2.3224   10.933   2.2671   21.139   5.4574   31.319   3.6194 -10.18040 6.548517 
1 1 1  -24   11    1 o   99.650   2.3059   0.0000   0.0000  ?   ?    99.453   4.5957  ?   ?    99.650   2.3059      ?      ? 
1 1 1  -24   11    2 o   57.707   1.4570   33.448   1.1807   31.635   2.4822   35.091   2.2518   56.206   2.2081   59.207   1.9016 -3.001179 2.914059 
1 1 1  -24   11    3 o   37.265   1.9442   13.918   1.0235   14.893   2.0797   12.973   2.0152   38.552   2.6974   35.978   2.8007 2.573635 3.888362 
1 1 1  -24   11    4 o   69.065   1.3914   47.785   1.3578   45.631   2.7249   49.923   2.7064   67.512   2.0181   70.619   1.9162 -3.107430 2.782897 
1 1 1  -24   11    5 o   12.851   3.6170   0.5945   1.0315   1.6312   1.8094  -0.7803   2.3992   13.972   5.0427   11.730   5.1868 2.242120 7.234090 
1 1 1  -24   11    6 o   93.811   1.7968   89.524   2.3012   78.720   5.1794   98.163   4.1411   88.611   2.9226   99.012   2.0912 -10.40141 3.593661 
1 1 1  -24   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   11    8 o   39.561   2.7294   15.689   1.5229   17.446   3.2072   14.100   2.9000   41.665   3.8487   37.457   3.8711 4.208321 5.458770 
1 1 1  -24   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   11   11 o   64.882   1.6999   43.249   1.3552   38.772   3.7478   45.785   2.1228   62.138   3.0158   67.627   1.5695 -5.488922 3.399708 
1 1 1  -24   11   12 o  110.687   3.1806  123.129   7.0410  123.129   7.0410  ?   ?   110.687   3.1806  ?   ?       ?      ? 
1 1 1  -24   11   13 o  159.612   1.9194  253.650   4.2757  278.427   9.6799  234.046   7.6585  166.491   2.9070  152.733   2.5072 13.75801 3.838835 
1 1 1  -24   11   14 o   37.950   1.6347   14.419   0.8526   14.647   1.9876   14.248   1.4930   38.196   2.6018   37.703   1.9799 0.4928856 3.269499 
1 1 1  -24   11   15 o   84.696   1.4539   70.979   1.7163   82.529   3.9444   62.082   3.0382   90.700   2.1744   78.693   1.9304 12.00749 2.907704 
1 1 1  -24   11   16 o  117.979   1.5739  139.081   2.6156  153.735   5.6187  126.317   4.8937  123.760   2.2700  112.199   2.1808 11.56137 3.147830 
1 1 1  -24   11   17 o   69.648   1.4829   48.461   1.4493   51.693   3.1795   45.754   2.6634   71.758   2.2154   67.538   1.9718 4.220184 2.965820 
1 1 1  -24   11   18 o   35.331   1.9184   12.546   0.9397   12.721   2.1320   12.408   1.6804   35.526   3.0006   35.136   2.3912 0.3897743 3.836846 
1 1 1  -24   11   19 o   14.420   3.0833   2.0887   0.6812   2.7494   1.5237   1.5544   1.2319   16.187   4.5298   12.652   4.1843 3.534599 6.166666 
1 1 1  -24   11   20 o   57.277   1.4964   32.756   1.2024   39.540   2.6173   26.991   2.2241   62.732   2.0861   51.823   2.1459 10.90944 2.992791 
1 1 1  -24   11   21 o   47.509   1.6698   22.741   1.1114   18.371   2.1289   27.516   2.3255   42.709   2.4923   52.308   2.2229 -9.598553 3.339579 
1 1 1  -24   11   22 o   66.141   1.4901   43.027   1.3106   48.869   3.4099   39.380   2.1289   69.643   2.4481   62.639   1.6993 7.004093 2.980111 
1 1 1  -24   11   23 o   25.255   2.2474   6.4104   0.7957   7.3974   1.7725   5.6064   1.4438   26.991   3.2836   23.520   3.0694 3.470911 4.494794 
1 1 1  -24   11   24 o   51.026   1.6102   26.230   1.1610   24.828   2.2548   27.719   2.3931   49.622   2.2720   52.430   2.2822 -2.807339 3.220318 
1 1 1  -24   11   25 o   54.136   1.7184   29.645   1.3118   26.413   2.5620   33.036   2.6880   51.092   2.5073   57.181   2.3504 -6.088421 3.436713 
1 1 1  -24   11   26 o   20.399   2.9011   4.2313   0.8842   8.7091   2.0951   0.9615   1.5299   29.097   3.6002   11.701   4.5502 17.39661 5.802197 
1 1 1  -24   11   27 o   37.555   1.8570   14.222   0.9747   17.851   2.1565   11.228   1.7787   41.902   2.5733   33.209   2.6780 8.692871 3.714029 
1 1 1  -24   11   28 o   30.533   3.0704   10.547   1.1689   5.4251   2.3439   15.643   2.3316   22.004   5.3668   39.063   2.9845 -17.05903 6.140795 
1 1 1  -24   11   29 o   15.887   3.0418   2.7326   0.7486   1.4100   1.5206   4.0151   1.4746   12.528   4.6128   19.246   3.9664 -6.718739 6.083580 
1 1 1  -24   11   30 o   40.402   2.0072   16.741   1.1430   17.845   2.4361   15.765   2.1535   41.618   2.9267   39.186   2.7477 2.431938 4.014433 
1 1 1  -24   11   31 o   17.026   3.5473   3.2398   0.8846   3.0843   1.4868   3.4683   2.1842   16.607   4.4038   17.446   5.5624 -0.8385315 7.094666 
1 1 1  -24   11   32 o   16.636   3.3462   2.9756   0.9693   0.5345   2.0521   5.1610   1.8371   11.838   5.0114   21.433   4.4356 -9.595314 6.692437 
1 1 1  -24   11   33 o   16.148   3.8896   2.8892   1.0282   3.2840   2.5559   2.6235   1.7203   16.999   6.0073   15.297   4.9425 1.701492 7.779256 
1 1 1  -24   11   34 o   28.519   3.1497   9.3237   1.1725   10.466   2.1043   7.8858   2.6481   31.332   3.3581   25.705   5.3298 5.626297 6.299470 
1 1 1  -24   11   35 o   11.296   3.3825  -0.5053   0.8935  -2.4269   1.3701   3.0966   2.5682   6.4277   3.1493   16.164   5.9872 -9.736086 6.764936 
1 1 1  -24   11   36 o   11.479   3.5570   0.2676   1.0998   0.4731   2.3040   0.0799   2.1043   11.918   5.1830   11.040   4.8728 0.8777275 7.113909 
1 1 1  -24   11   37 o   32.160   2.9565   11.818   1.3324   12.936   2.5989   10.641   2.7341   34.055   3.8158   30.265   4.5169 3.789938 5.912931 
1 1 1  -24   11   38 o   41.473   2.4871   19.131   1.4583   18.920   2.9399   19.338   2.8938   41.185   3.5692   41.762   3.4647 -0.5771332 4.974237 
1 1 1  -24   12    1 o  142.204   2.5372   0.0000   0.0000  ?   ?   202.617   7.2161  ?   ?   142.204   2.5372      ?      ? 
1 1 1  -24   12    2 o  106.193   2.0623  113.016   3.0961  116.585   6.3191  109.587   6.0703  107.835   2.9300  104.551   2.9030 3.283981 4.124605 
1 1 1  -24   12    3 o  138.611   2.1968  194.844   4.1813  176.317   9.3696  209.775   7.5510  132.535   3.5348  144.687   2.6094 -12.15262 4.393595 
1 1 1  -24   12    4 o  104.513   1.8253  109.492   2.6647   85.196   5.0411  136.735   5.6525   92.196   2.7339  116.829   2.4191 -24.63287 3.650540 
1 1 1  -24   12    5 o  136.097   1.7455  185.588   3.3592  189.392   6.7307  181.798   6.7062  137.491   2.4477  134.702   2.4893 2.788971 3.491078 
1 1 1  -24   12    6 o   75.936   1.7998   57.387   1.9155   46.682   3.5328   70.066   4.1841   68.250   2.5881   83.621   2.5018 -15.37052 3.599633 
1 1 1  -24   12    7 o   85.055   2.9996   72.567   5.1026   72.567   5.1026  ?   ?    85.055   2.9996  ?   ?       ?      ? 
1 1 1  -24   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   12   10 f   42.984   2.2916   17.161   1.2227   23.774   3.7847   14.005   1.8063   48.593   3.8943   37.374   2.4165 11.21852 4.583142 
1 1 1  -24   12   11 o   48.415   1.9634   22.612   1.0623   25.949   3.6280   21.231   1.5022   50.783   3.5721   46.047   1.6312 4.736404 3.926878 
1 1 1  -24   12   12 o  117.314   3.5953  138.544   8.4357  138.544   8.4357  ?   ?   117.314   3.5953  ?   ?       ?      ? 
1 1 1  -24   12   13 o   30.413   1.7342   9.2407   0.7426   8.5094   1.3855   10.085   1.6005   29.125   2.3785   31.701   2.5244 -2.576164 3.468378 
1 1 1  -24   12   14 o   79.391   1.3287   62.041   1.4644   74.496   3.4345   52.783   2.5528   86.202   1.9921   72.580   1.7586 13.62155 2.657313 
1 1 1  -24   12   15 o   67.484   1.3508   44.474   1.2384   53.207   3.1089   38.692   2.0582   72.826   2.1344   62.143   1.6561 10.68344 2.701555 
1 1 1  -24   12   16 o   84.960   1.3657   70.524   1.5975   88.019   3.8799   58.279   2.7156   93.669   2.0711   76.251   1.7807 17.41825 2.731382 
1 1 1  -24   12   17 o   30.629   2.0584   9.6963   0.8399   14.254   1.7787   5.6187   1.5913   37.667   2.3611   23.592   3.3725 14.07500 4.116870 
1 1 1  -24   12   18 o   78.529   1.4843   61.786   1.6134   63.004   3.6864   60.838   2.8692   79.180   2.3279   77.878   1.8421 1.301247 2.968577 
1 1 1  -24   12   19 o   42.306   1.6095   17.992   0.9612   17.965   1.9907   18.017   1.8586   42.267   2.3548   42.344   2.1946 -0.7687378E-01 3.218935 
1 1 1  -24   12   20 o   57.716   1.5032   33.695   1.2084   31.156   2.6081   35.887   2.2518   55.646   2.3435   59.786   1.8832 -4.140686 3.006395 
1 1 1  -24   12   21 o   68.031   1.4638   46.468   1.4071   44.237   2.7279   48.845   2.9061   66.349   2.0558   69.714   2.0843 -3.365334 2.927533 
1 1 1  -24   12   22 o   94.581   1.5306   89.930   2.0455   85.190   3.9690   94.971   4.2209   92.014   2.1568   97.148   2.1724 -5.134521 3.061211 
1 1 1  -24   12   23 o   61.652   1.6576   38.247   1.4361   39.386   3.0996   37.263   2.6757   62.476   2.4807   60.828   2.1994 1.648563 3.315281 
1 1 1  -24   12   24 o   20.456   3.3583   4.5072   0.9513   3.6987   2.2702   5.0903   1.6374   18.605   5.6253   22.308   3.6700 -3.702705 6.716579 
1 1 1  -24   12   25 o   15.780   3.2964   2.6259   0.7769   2.4422   1.3947   2.8570   1.7541   15.159   4.3637   16.401   4.9419 -1.241240 6.592735 
1 1 1  -24   12   26 o   67.683   1.6319   46.378   1.5561   46.187   3.2717   46.550   2.9676   67.509   2.4231   67.857   2.1866 -0.3479919 3.263869 
1 1 1  -24   12   27 o   7.4934   2.5640  -2.5359   0.8261  -2.4330   1.7326  -2.6296   1.5790   7.8291   3.7671   7.1577   3.4791 0.6713905 5.127924 
1 1 1  -24   12   28 o   38.210   1.9559   15.103   1.0344   18.819   2.0890   11.459   2.0490   43.018   2.4280   33.402   3.0672 9.616077 3.911888 
1 1 1  -24   12   29 o   16.053   3.9313   2.6843   1.0919   2.3962   2.1565   2.9798   2.2118   15.448   5.5121   16.659   5.6068 -1.210941 7.862591 
1 1 1  -24   12   30 o   24.934   2.3727   6.4817   0.8330   5.6924   1.6374   7.2991   1.6957   23.341   3.5075   26.527   3.1962 -3.186234 4.745351 
1 1 1  -24   12   31 o   13.675   3.8210   1.5021   1.0951   1.6988   2.1750   1.3025   2.2057   13.975   5.4273   13.375   5.3801 0.5999002 7.642077 
1 1 1  -24   12   32 o   55.132   1.7888   31.329   1.3946   31.869   2.8109   30.797   2.7679   55.605   2.5275   54.659   2.5319 0.9461823 3.577577 
1 1 1  -24   12   33 o   52.821   2.0393   29.273   1.4954   36.775   3.0874   22.226   2.9000   59.640   2.5883   46.002   3.1520 13.63764 4.078561 
1 1 1  -24   12   34 o   18.502   3.6978   4.1223   1.0056   3.7847   2.4023   4.3653   1.7295   17.596   5.8433   19.408   4.5332 -1.811886 7.395540 
1 1 1  -24   12   35 o   22.115   3.6951   5.8773   1.1140   7.2223   2.6419   4.8968   1.9261   24.023   5.5973   20.207   4.8255 3.815577 7.390234 
1 1 1  -24   12   36 o   20.556   3.4748   5.1540   1.0072   6.0672   1.9292   4.1564   2.1074   22.873   4.3735   18.239   5.4008 4.633354 6.949546 
1 1 1  -24   12   37 o   16.139   3.9569   3.0997   1.2317   4.5711   2.1135   1.0445   2.9522   18.935   5.3468   13.343   5.8345 5.591928 7.913844 
1 1 1  -24   13    1 o   65.492   1.9884   42.964   1.8399   45.613   3.7970   40.474   3.5697   67.448   2.8147   63.535   2.8092 3.913078 3.976724 
1 1 1  -24   13    2 o  129.328   1.8295  166.456   3.3251  146.504   6.1225  190.172   7.2776  120.911   2.5318  137.745   2.6417 -16.83364 3.659034 
1 1 1  -24   13    3 o  112.863   1.7888  127.211   2.8451  137.407   6.0826  118.250   5.3453  117.091   2.5974  108.635   2.4602 8.456154 3.577548 
1 1 1  -24   13    4 o   76.448   1.8405   58.526   1.9882   55.437   3.8646   61.799   4.0950   74.373   2.5981   78.524   2.6075 -4.151070 3.680916 
1 1 1  -24   13    5 o   50.249   2.4707   25.739   1.7141   19.194   3.4068   32.367   3.4499   43.697   3.8983   56.802   3.0367 -13.10484 4.941491 
1 1 1  -24   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   13    8 o   60.541   2.6817   36.763   3.2471   36.763   3.2471  ?   ?    60.541   2.6817  ?   ?       ?      ? 
1 1 1  -24   13    9 o  108.999   1.9613  111.799   2.3365  138.338   8.3927  101.560   3.2379  117.279   3.5781  100.718   1.6074 16.56046 3.922561 
1 1 1  -24   13   10 o   53.977   1.6375   27.744   1.0281   33.485   3.3792   25.233   1.4776   57.747   2.9259   50.207   1.4715 7.540379 3.275077 
1 1 1  -24   13   11 o   85.349   1.7593   70.597   1.8155   81.018   5.5665   65.553   2.6941   89.791   3.0997   80.908   1.6649 8.882568 3.518541 
1 1 1  -24   13   12 o   98.942   1.8953   99.815   2.5146   89.798   5.9597  107.127   4.3499   94.507   3.1530  103.378   2.1039 -8.870956 3.790520 
1 1 1  -24   13   13 o   71.729   1.3409   51.569   1.3464   51.502   2.9338   51.625   2.4883   71.674   2.0466   71.785   1.7332 -0.1112061 2.681878 
1 1 1  -24   13   14 o  123.603   1.5672  150.969   2.6812  173.368   6.3191  134.461   4.6571  131.408   2.4044  115.797   2.0109 15.61183 3.134456 
1 1 1  -24   13   15 o   59.584   1.3972   34.834   1.1320   40.483   2.8170   31.039   1.8924   63.513   2.2177   55.655   1.7001 7.858276 2.794334 
1 1 1  -24   13   16 o   47.673   1.5825   22.449   1.0383   25.614   2.4883   20.183   1.7818   50.490   2.4642   44.856   1.9861 5.634087 3.164917 
1 1 1  -24   13   17 o   46.545   1.4281   21.903   0.9300   18.481   1.8770   25.264   1.8432   42.900   2.1876   50.189   1.8362 -7.289455 2.856136 
1 1 1  -24   13   18 o   48.548   1.4495   23.507   0.9893   26.987   2.1565   20.558   1.8278   51.843   2.0799   45.253   2.0196 6.589958 2.899056 
1 1 1  -24   13   19 o   77.763   1.5660   59.757   1.6796   69.062   4.0090   53.047   2.8907   82.846   2.4195   72.681   1.9887 10.16499 3.131910 
1 1 1  -24   13   20 o  100.638   1.5838  101.188   2.1964  106.998   5.1425   96.857   3.8339  103.074   2.4946   98.203   1.9520 4.871574 3.167531 
1 1 1  -24   13   21 o   21.276   3.1581   4.7830   0.9146   4.2609   2.0920   5.1886   1.6251   19.950   5.1934   22.603   3.5949 -2.653202 6.316178 
1 1 1  -24   13   22 o   57.424   1.5801   33.140   1.2794   34.634   2.7095   31.804   2.4238   58.633   2.3105   56.214   2.1559 2.419193 3.160121 
1 1 1  -24   13   23 o   12.693   3.4338   1.1822   0.8609   1.3916   1.6251   0.9462   1.8309   12.907   4.7663   12.479   4.9444 0.4275999 6.867669 
1 1 1  -24   13   24 o   60.203   1.6385   36.690   1.3894   34.145   2.8416   39.125   2.7187   58.122   2.4445   62.284   2.1825 -4.161274 3.277037 
1 1 1  -24   13   25 o   24.500   3.0420   6.3232   1.0182   6.3099   2.2211   6.3345   1.8801   24.194   4.7597   24.806   3.7895 -0.6118851 6.083986 
1 1 1  -24   13   26 o   38.141   2.0932   14.833   1.1156   15.019   2.4576   14.678   2.0429   38.293   3.2090   37.990   2.6887 0.3029633 4.186474 
1 1 1  -24   13   27 o   26.751   2.8492   7.9932   0.9611   10.184   1.7480   5.3176   2.1350   31.577   2.7678   21.925   4.9811 9.652367 5.698382 
1 1 1  -24   13   28 o   25.787   2.8470   7.4661   0.8742   5.6310   2.2610   8.6231   1.4254   22.467   5.1407   29.107   2.4486 -6.639523 5.694064 
1 1 1  -24   13   29 o   53.459   1.9005   29.388   1.4268   31.583   2.7587   27.037   2.9553   55.629   2.4795   51.289   2.8810 4.340401 3.801081 
1 1 1  -24   13   30 o   64.489   1.6765   42.529   1.5260   45.269   3.0382   39.764   3.0659   66.629   2.2799   62.349   2.4586 4.280556 3.353044 
1 1 1  -24   13   31 o   18.821   3.2679   3.9789   0.8761   5.3422   1.8801   2.7894   1.6404   21.870   4.4527   15.772   4.7844 6.098453 6.535880 
1 1 1  -24   13   32 o   12.211   3.4387   0.6458   0.9576  -0.8909   1.7725   2.4515   2.0828   9.2756   4.2389   15.147   5.4159 -5.871590 6.877490 
1 1 1  -24   13   33 o   13.725   3.8688   1.4877   1.1609   0.5499   2.4699   2.3194   2.1903   12.580   5.4170   14.870   5.5250 -2.289655 7.737512 
1 1 1  -24   13   34 o   25.454   3.3648   7.2399   1.1622   5.5327   1.9753   9.6799   2.8232   21.804   4.6652   29.105   4.8500 -7.300287 6.729553 
1 1 1  -24   13   35 o   7.7180   2.6230  -1.7991   0.7919  -1.2964   1.2995  -2.5835   2.0275   7.1491   3.3860   8.2870   4.0068 -1.137929 5.245926 
1 1 1  -24   13   36 o   16.128   4.2869   3.1171   1.3465   1.9599   2.5252   4.4390   2.8846   14.100   5.7215   18.156   6.3854 -4.055890 8.573760 
1 1 1  -24   13   37 o   36.958   2.8673   15.572   1.4772   17.827   2.9061   13.240   3.0044   40.140   3.6200   33.776   4.4476 6.364613 5.734579 
1 1 1  -24   14    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   14    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   14    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   14    7 o   59.366   1.5523   35.325   1.3019   35.672   2.5467   34.962   2.6634   59.667   2.1341   59.064   2.2547 0.6032372 3.104501 
1 1 1  -24   14    8 o  107.410   1.6769  108.978   2.1036  135.503   6.9335   97.425   3.0198  116.168   2.9843   98.651   1.5305 17.51701 3.353845 
1 1 1  -24   14    9 o   28.185   2.6620   7.6632   0.8245   8.8627   2.8815   7.1823   1.1551   29.601   4.8673   26.770   2.1574 2.831232 5.324011 
1 1 1  -24   14   10 o   71.463   1.6503   45.450   1.3470   68.404   4.8107   36.523   1.8708   82.529   2.9146   60.397   1.5488 22.13145 3.300533 
1 1 1  -24   14   11 f   74.856   1.7627   50.903   1.4850   71.221   5.3115   43.017   2.0613   84.168   3.1553   65.544   1.5725 18.62405 3.525402 
1 1 1  -24   14   12 o   77.133   1.9236   57.776   1.6507   64.924   5.6340   54.814   2.3347   80.285   3.5088   73.982   1.5779 6.302582 3.847258 
1 1 1  -24   14   13 o   56.041   1.3697   30.591   1.0534   38.566   2.5897   25.123   1.7756   62.011   2.0881   50.070   1.7731 11.94112 2.739357 
1 1 1  -24   14   14 f   66.257   1.3223   44.043   1.2174   43.687   2.7218   44.332   2.2026   65.996   2.0621   66.517   1.6557 -0.5212555 2.644517 
1 1 1  -24   14   15 o  103.548   1.8498   0.0000   0.0000  ?   ?   107.498   3.8308  ?   ?   103.548   1.8498      ?      ? 
1 1 1  -24   14   16 o   41.989   1.6232   16.976   0.9266   24.966   2.3286   11.695   1.5391   49.852   2.3355   34.125   2.2550 15.72677 3.246481 
1 1 1  -24   14   17 o  108.896   1.6950  117.596   2.5477  132.068   6.0303  107.010   4.4114  114.560   2.6319  103.231   2.1367 11.32901 3.390046 
1 1 1  -24   14   18 o   68.413   1.4974   47.190   1.4407   43.137   2.9522   51.054   2.8140   65.513   2.2531   71.313   1.9730 -5.800407 2.994859 
1 1 1  -24   14   19 o   51.043   1.4512   26.043   1.0356   27.697   2.3101   24.699   1.8770   52.486   2.2007   49.599   1.8922 2.887447 2.902310 
1 1 1  -24   14   20 o   90.142   1.5787   81.669   2.0044   82.692   4.2455   80.754   3.7970   90.651   2.3417   89.633   2.1181 1.017853 3.157492 
1 1 1  -24   14   21 o   8.0024   2.5405  -1.0136   0.6405  -2.2088   1.2780   0.1874   1.2841   6.4407   3.1304   9.5641   4.0022 -3.123328 5.081048 
1 1 1  -24   14   22 o   49.137   1.4222   24.310   0.9868   25.504   1.9569   23.095   1.9907   50.365   1.9427   47.909   2.0775 2.455620 2.844322 
1 1 1  -24   14   23 o   74.799   1.5264   56.175   1.6063   59.723   3.4683   53.115   2.9921   76.967   2.2531   72.632   2.0598 4.334290 3.052736 
1 1 1  -24   14   24 o   15.208   3.7397   2.2308   0.9826   2.4699   2.1043   2.0214   1.8432   15.848   5.4653   14.569   5.1061 1.279840 7.479419 
1 1 1  -24   14   25 o   43.337   2.0367   19.285   1.2317   16.764   2.5590   21.624   2.3747   40.505   3.1588   46.169   2.5717 -5.664333 4.073302 
1 1 1  -24   14   26 o   36.861   1.8952   13.857   0.9782   13.446   2.1043   14.214   1.8278   36.294   2.8990   37.427   2.4419 -1.132813 3.790348 
1 1 1  -24   14   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   14   28 o   26.377   2.4040   7.2968   0.8785   6.1010   1.8371   8.3927   1.6835   24.165   3.8010   28.589   2.9443 -4.423521 4.807947 
1 1 1  -24   14   29 o   21.156   3.4999   5.0337   1.0267   5.2715   1.9446   4.7677   2.1750   21.821   4.5996   20.492   5.2764 1.329262 6.999763 
1 1 1  -24   14   30 o   21.153   3.4301   5.0740   1.0011   5.4067   1.8708   4.6909   2.1535   22.109   4.3869   20.198   5.2742 1.910799 6.860204 
1 1 1  -24   14   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   14   32 o   14.366   3.5337   1.9367   0.9541   3.5789   1.9814   0.4116   1.8401   17.563   5.2443   11.168   4.7375 6.395486 7.067339 
1 1 1  -24   14   33 o   48.415   1.8883   24.361   1.2775   24.604   2.8078   24.158   2.3439   48.471   2.8964   48.358   2.4235 0.1128693 3.776539 
1 1 1  -24   14   34 o   9.0479   2.8758  -1.4704   0.8617  -3.7908   1.7357   0.8172   1.7111   6.7482   3.3513   11.348   4.6744 -4.599541 5.751588 
1 1 1  -24   14   35 o   14.541   3.6280   2.4076   0.9294   3.0597   2.0091   1.8463   1.7295   15.882   5.3437   13.201   4.9086 2.680915 7.255993 
1 1 1  -24   14   36 o   8.6431   2.8671  -1.8521   0.8613   0.4301   2.0244  -3.5420   1.4991   11.187   4.8616   6.0990   3.0406 5.088226 5.734179 
1 1 1  -24   14   37 o   7.9591   2.6056  -0.8408   0.6993  -1.1182   1.3455  -0.5407   1.4561   7.4406   3.4971   8.4776   3.8636 -1.036998 5.211255 
1 1 1  -24   15    1 o   71.030   1.4458   50.437   1.4467   52.636   3.0843   48.495   2.7249   72.480   2.1277   69.581   1.9581 2.899193 2.891544 
1 1 1  -24   15    2 o  108.336   1.4546  116.901   2.2159  100.636   4.1195  135.835   4.7954  100.228   2.0551  116.443   2.0591 -16.21587 2.909181 
1 1 1  -24   15    3 o   83.424   1.3917   69.511   1.6365   61.578   3.1058   78.345   3.4591   78.407   1.9806   88.441   1.9556 -10.03453 2.783328 
1 1 1  -24   15    4 o   15.711   3.2676   2.2929   0.8974   3.9229   1.4961  -0.1505   2.2426   19.386   3.9952   12.036   5.1717 7.349745 6.535133 
1 1 1  -24   15    5 o   53.816   1.3806   28.763   1.0427   33.390   2.3040   24.938   1.9046   57.733   1.9954   49.898   1.9085 7.834656 2.761161 
1 1 1  -24   15    6 o   95.314   1.4808   91.018   1.9957   89.779   3.9414   92.289   4.0427   94.658   2.0819   95.970   2.1063 -1.311768 2.961518 
1 1 1  -24   15    7 o   61.961   1.3927   38.122   1.2103   45.444   2.6726   32.062   2.2118   67.349   1.9842   56.573   1.9549 10.77692 2.785390 
1 1 1  -24   15    8 o   91.514   1.8762   83.988   1.9228   84.167   6.2822   83.909   2.7709   91.477   3.4338   91.550   1.5133 -0.7279968E-01 3.752467 
1 1 1  -24   15    9 o   73.322   1.6679   53.136   1.6580   58.598   4.1011   49.428   2.7832   76.409   2.6837   70.235   1.9814 6.173988 3.335854 
1 1 1  -24   15   10 o   62.924   1.6597   40.071   1.2360   38.655   3.7018   40.781   1.8555   62.025   2.9841   63.824   1.4536 -1.798786 3.319306 
1 1 1  -24   15   11 o   72.522   1.8436   52.918   1.4282   52.531   4.9398   53.075   2.0091   72.232   3.4194   72.812   1.3796 -0.5796509 3.687195 
1 1 1  -24   15   12 o   55.793   1.9603   29.671   1.2271   35.638   4.2240   27.227   1.7295   59.453   3.5524   52.133   1.6588 7.320133 3.920593 
1 1 1  -24   15   13 o  108.257   1.6039  117.225   2.4208  121.682   5.4251  113.633   4.3715  110.074   2.4643  106.440   2.0535 3.633148 3.207752 
1 1 1  -24   15   14 o   44.221   1.4526   19.499   0.8990   21.028   2.0029   18.254   1.6312   45.776   2.1878   42.667   1.9116 3.108414 2.905259 
1 1 1  -24   15   15 o   99.648   1.4438   99.989   2.0032   96.009   4.3960  103.321   3.6803   97.785   2.2478  101.512   1.8127 -3.727150 2.887659 
1 1 1  -24   15   16 o   58.123   1.4402   32.683   1.1349   41.942   2.9000   26.729   1.8647   64.619   2.2439   51.626   1.8060 12.99288 2.880375 
1 1 1  -24   15   17 o   92.020   1.5695   83.501   1.9957   98.507   4.7524   72.637   3.4406   98.979   2.4007   85.062   2.0224 13.91696 3.139054 
1 1 1  -24   15   18 o   25.369   2.4730   6.3151   0.8617   8.7337   2.0982   4.6295   1.4623   29.354   3.5739   21.384   3.4191 7.970461 4.945974 
1 1 1  -24   15   19 o   70.216   1.4271   49.535   1.4168   49.253   2.8600   49.812   2.8078   70.014   2.0425   70.418   1.9937 -0.4041367 2.854177 
1 1 1  -24   15   20 o   83.959   1.4965   70.774   1.7738   73.642   3.7079   68.143   3.4007   85.577   2.1664   82.340   2.0650 3.236115 2.992945 
1 1 1  -24   15   21 o   15.378   3.1624   2.4354   0.7073   2.1565   1.2042   2.8324   1.7142   14.325   4.0329   16.431   4.8721 -2.105593 6.324709 
1 1 1  -24   15   22 o   65.525   1.4966   43.038   1.3672   45.109   3.0720   41.377   2.4637   66.901   2.2959   64.149   1.9203 2.752357 2.993156 
1 1 1  -24   15   23 o   70.295   1.5944   49.762   1.5816   54.918   3.3024   45.023   3.0351   73.788   2.2378   66.802   2.2717 6.986046 3.188789 
1 1 1  -24   15   24 o   40.975   1.7364   17.099   0.9953   14.119   1.9784   20.115   2.0029   37.319   2.6506   44.631   2.2439 -7.311451 3.472852 
1 1 1  -24   15   25 o   29.056   2.4274   8.6846   0.9930   8.3589   2.0675   8.9856   1.9108   28.486   3.6289   29.626   3.2249 -1.139784 4.854795 
1 1 1  -24   15   26 o   26.687   3.1343   7.9016   1.0861   5.7108   2.3992   9.7137   1.9845   22.630   5.3739   30.745   3.2274 -8.114981 6.268575 
1 1 1  -24   15   27 o   23.329   2.8747   5.7391   0.9198   5.2715   1.6773   6.3068   2.0367   22.519   3.7242   24.139   4.3802 -1.619860 5.749424 
1 1 1  -24   15   28 o   34.145   2.1966   12.051   1.0511   12.463   1.9784   11.585   2.2426   34.854   2.8380   33.436   3.3535 1.417889 4.393200 
1 1 1  -24   15   29 o   80.035   1.6060   65.095   1.7620   66.238   4.1318   64.245   3.0720   80.444   2.5681   79.625   1.9290 0.8193130 3.211934 
1 1 1  -24   15   30 o   42.445   1.9768   18.502   1.1809   16.312   2.1995   21.040   2.5498   39.762   2.7659   45.127   2.8251 -5.365891 3.953647 
1 1 1  -24   15   31 o   37.167   2.2848   14.538   1.1853   15.099   2.2057   13.885   2.5620   38.117   2.8933   36.217   3.5371 1.900005 4.569676 
1 1 1  -24   15   32 o   10.338   3.2755  -0.9727   1.0149  -2.4945   1.8647   0.8448   2.2272   8.0586   3.8850   12.617   5.2747 -4.558293 6.551012 
1 1 1  -24   15   33 o   54.256   1.8203   30.253   1.3800   26.862   2.4699   34.548   3.1273   50.962   2.4233   57.550   2.7170 -6.588291 3.640654 
1 1 1  -24   15   34 o   28.573   3.1087   9.4401   1.1756   11.548   2.2641   7.1639   2.4453   32.732   3.4585   24.414   5.1666 8.318548 6.217329 
1 1 1  -24   15   35 o   30.585   2.9441   10.460   1.2715   10.466   2.4699   10.454   2.6204   30.702   4.0223   30.468   4.3002 0.2336578 5.888211 
1 1 1  -24   15   36 o   40.492   2.5153   18.089   1.4314   16.260   2.8969   19.876   2.8293   38.212   3.7905   42.772   3.3075 -4.559189 5.030644 
1 1 1  -24   15   37 o   30.886   4.9035   0.0000   0.0000  ?   ?    11.551   3.0290  ?   ?    30.886   4.9035      ?      ? 
1 1 1  -24   16    1 o  136.920   1.7003  187.985   3.2924  187.837   6.6109  188.132   6.5587  136.865   2.4151  136.976   2.3941 -0.1106720 3.400686 
1 1 1  -24   16    2 o  159.049   1.8692  252.176   4.1452  270.465   9.3696  237.665   7.4342  164.145   2.8541  153.954   2.4144 10.19131 3.738340 
1 1 1  -24   16    3 o   38.926   1.5897   15.085   0.8691   16.868   1.9108   13.597   1.5944   41.019   2.3291   36.833   2.1643 4.185722 3.179488 
1 1 1  -24   16    4 o   22.641   2.2691   5.1400   0.7250   5.6463   1.5206   4.6787   1.3855   23.704   3.2075   21.578   3.2104 2.126743 4.538165 
1 1 1  -24   16    5 o   53.493   1.5381   28.328   1.1464   32.403   2.6327   25.184   2.0306   56.851   2.3154   50.134   2.0251 6.716293 3.076120 
1 1 1  -24   16    6 o   18.807   2.8553   3.7170   0.7434   2.8570   1.6251   4.4421   1.3701   16.592   4.6894   21.021   3.2588 -4.429384 5.710577 
1 1 1  -24   16    7 o   28.660   2.0431   8.2701   0.8135   10.681   1.7295   6.1286   1.5360   32.624   2.6507   24.696   3.1098 7.928640 4.086209 
1 1 1  -24   16    8 o   43.327   2.5926   21.428   1.0061   14.392   3.7632   23.995   1.3732   37.693   4.9919   48.960   1.4024 -11.26692 5.185137 
1 1 1  -24   16    9 o   96.730   2.0671   92.305   2.1699   98.196   7.5172   89.914   3.0505   98.704   3.8079   94.756   1.6097 3.948059 4.134166 
1 1 1  -24   16   10 o   13.351   3.8543   0.2837   1.1133   2.2948   2.8938  -0.9738   1.8094   17.021   6.3453   9.6799   4.3772 7.341480 7.708645 
1 1 1  -24   16   11 o   93.994   1.8509   86.294   1.9771   95.410   6.5311   82.336   2.8355   97.321   3.3554   90.667   1.5637 6.654472 3.701879 
1 1 1  -24   16   12 f   70.242   1.6434   47.721   1.3647   54.967   4.3254   44.381   1.9937   73.918   2.9258   66.567   1.4975 7.351128 3.286779 
1 1 1  -24   16   13 o   67.327   1.3630   44.441   1.2701   55.271   3.0228   36.594   2.1903   74.233   2.0361   60.420   1.8126 13.81233 2.725981 
1 1 1  -24   16   14 o   83.246   1.4076   69.704   1.6445   66.672   3.4836   72.416   3.1150   81.507   2.1370   84.986   1.8327 -3.479073 2.815239 
1 1 1  -24   16   15 o   60.302   1.3592   36.526   1.1363   36.062   2.5559   36.898   2.0459   59.934   2.1323   60.669   1.6862 -0.7347832 2.718382 
1 1 1  -24   16   16 o   57.945   1.5052   33.167   1.1949   37.571   2.8969   30.075   2.0337   61.136   2.3692   54.753   1.8571 6.383011 3.010321 
1 1 1  -24   16   17 o   30.759   2.0827   9.6597   0.8281   9.0593   2.1381   10.039   1.3517   29.906   3.5748   31.612   2.1379 -1.706079 4.165305 
1 1 1  -24   16   18 o   87.143   1.4275   76.145   1.7447   78.164   3.8001   74.431   3.2256   88.181   2.1547   86.104   1.8731 2.076660 2.855013 
1 1 1  -24   16   19 o   89.612   1.6563   79.708   2.0582   90.765   4.8107   71.439   3.5973   94.922   2.5341   84.302   2.1336 10.61991 3.312646 
1 1 1  -24   16   20 o  138.717   1.8494  191.147   3.5476  219.230   8.3835  170.545   6.1501  147.304   2.8456  130.129   2.3631 17.17461 3.698896 
1 1 1  -24   16   21 o   78.238   1.5095   61.054   1.6415   66.837   3.7724   56.598   2.9061   81.443   2.3160   75.032   1.9366 6.411781 3.018955 
1 1 1  -24   16   22 o   56.256   1.6532   32.004   1.2848   31.230   2.9092   32.615   2.3009   55.585   2.6169   56.927   2.0209 -1.342110 3.306377 
1 1 1  -24   16   23 o   70.960   1.5013   50.724   1.5050   52.590   3.1181   48.983   2.9092   72.210   2.1590   69.709   2.0866 2.500481 3.002589 
1 1 1  -24   16   24 o   11.222   3.1186   0.5833   0.7050  -0.2120   1.1489   1.8463   1.8248   8.3066   3.6360   14.137   5.0678 -5.830361 6.237239 
1 1 1  -24   16   25 o   35.658   2.3900   13.177   1.1781   11.969   2.5835   14.190   2.1658   34.018   3.7973   37.298   2.9033 -3.279461 4.780037 
1 1 1  -24   16   26 o   24.411   2.9962   6.9792   0.9101   3.7417   2.1043   9.4464   1.6036   18.380   5.3826   30.442   2.6338 -12.06161 5.992488 
1 1 1  -24   16   27 o   45.092   1.9009   20.718   1.2086   19.596   2.2856   21.977   2.5651   43.828   2.6074   46.356   2.7668 -2.528389 3.801798 
1 1 1  -24   16   28 o   29.705   3.0187   9.7042   1.1785   6.9734   2.4330   12.270   2.2856   25.009   5.0412   34.401   3.3219 -9.392481 6.037329 
1 1 1  -24   16   29 o   21.192   3.0663   4.9579   0.8878   4.5865   1.7818   5.3268   1.7695   20.309   4.5056   22.075   4.1602 -1.766552 6.132499 
1 1 1  -24   16   30 o   16.426   3.8367   2.8932   1.0708   1.6251   2.0029   4.3499   2.3009   13.573   5.2212   19.278   5.6230 -5.704923 7.673306 
1 1 1  -24   16   31 o   15.287   3.7569   2.3607   1.0133   1.0813   1.7940   4.0212   2.3286   12.158   4.8682   18.415   5.7236 -6.256300 7.513896 
1 1 1  -24   16   32 o   33.074   2.6597   11.688   1.2261   11.262   2.2149   12.217   2.7464   32.607   3.3963   33.540   4.0941 -0.9328842 5.319474 
1 1 1  -24   16   33 o   8.2476   2.7672  -2.1507   0.9037  -3.5328   1.8340  -0.8079   1.7818   7.2042   3.5480   9.2910   4.2476 -2.086765 5.534426 
1 1 1  -24   16   34 o   20.374   4.1541   5.3326   1.3087   7.1209   2.7095   3.6618   2.5313   23.696   5.7643   17.051   5.9831 6.644648 8.308119 
1 1 1  -24   16   35 o   35.203   2.5076   13.598   1.2270   15.200   2.3470   11.843   2.5713   37.725   3.1107   32.681   3.9339 5.044415 5.015154 
1 1 1  -24   16   36 o   19.291   3.6599   4.3185   1.0232   2.0552   1.6497   8.0148   2.6941   13.446   4.8187   25.135   5.5099 -11.68933 7.319745 
1 1 1  -24   17    1 o   37.172   1.6267   13.852   0.8535   15.200   1.7510   12.571   1.6650   38.938   2.2485   35.406   2.3514 3.532139 3.253416 
1 1 1  -24   17    2 f   68.658   1.3272   47.343   1.2798   45.309   2.7003   49.177   2.4330   67.244   2.0078   70.073   1.7361 -2.829155 2.654304 
1 1 1  -24   17    3 o   89.225   1.4701   79.780   1.8538   79.979   3.7908   79.589   3.6280   89.330   2.1218   89.120   2.0355 0.2101135 2.940284 
1 1 1  -24   17    4 o   59.846   1.3442   35.992   1.1291   30.078   2.2057   42.194   2.3132   54.787   2.0130   64.905   1.7820 -10.11749 2.688418 
1 1 1  -24   17    5 o   88.279   1.3560   78.071   1.6920   77.657   3.3178   78.502   3.4529   88.043   1.8842   88.515   1.9505 -0.4718399 2.711906 
1 1 1  -24   17    6 o   60.832   1.4316   36.907   1.2145   38.916   2.7310   35.297   2.1873   62.305   2.1917   59.359   1.8424 2.945713 2.863185 
1 1 1  -24   17    7 o   95.729   2.0374   88.365   2.1063  101.198   7.5080   83.362   2.9276  100.219   3.7458   91.239   1.6044 8.979767 4.074893 
1 1 1  -24   17    8 o   19.179   3.3356   2.8349   0.7315   7.8244   2.9123   1.1612   0.9769   27.264   5.5337   11.094   3.7262 16.16928 6.671289 
1 1 1  -24   17    9 o   78.746   1.6596   59.541   1.5820   70.902   4.8937   54.113   2.3378   83.987   2.9134   73.505   1.5902 10.48165 3.319111 
1 1 1  -24   17   10 o   70.214   1.9233   49.470   1.4942   49.723   4.9613   49.361   2.1381   70.225   3.5324   70.203   1.5228 0.2156830E-01 3.846674 
1 1 1  -24   17   11 o   33.886   2.3083   12.668   0.8640   8.8320   2.5313   14.656   1.3117   29.528   4.2863   38.244   1.7150 -8.715927 4.616621 
1 1 1  -24   17   12 o   44.191   1.8312   19.024   0.9970   21.667   2.9645   17.685   1.5022   46.376   3.1961   42.005   1.7881 4.370525 3.662329 
1 1 1  -24   17   13 o  124.485   1.7312  156.200   2.9576  151.969   6.8198  159.440   5.2224  122.910   2.7743  126.060   2.0714 -3.150421 3.462303 
1 1 1  -24   17   14 o  133.680   1.7577  177.719   3.2737  199.526   7.4957  160.810   5.8122  140.832   2.6612  126.528   2.2968 14.30341 3.515312 
1 1 1  -24   17   15 o  157.819   1.9226  250.460   4.2846  259.621   8.9303  242.012   8.2360  160.565   2.7809  155.072   2.6555 5.493149 3.845165 
1 1 1  -24   17   16 o   29.330   2.0938   8.9267   0.8213   7.2253   1.8739   10.254   1.4623   26.719   3.5067   31.940   2.2891 -5.221085 4.187670 
1 1 1  -24   17   17 o   84.442   1.4804   70.433   1.7254   81.519   4.1103   62.414   2.9737   90.033   2.2827   78.850   1.8857 11.18297 2.960794 
1 1 1  -24   17   18 o   68.996   1.4197   46.668   1.3509   57.876   3.2594   38.735   2.3071   75.877   2.1478   62.115   1.8571 13.76184 2.839348 
1 1 1  -24   17   19 o   68.263   1.4368   47.074   1.3736   43.309   2.8907   50.482   2.6173   65.619   2.2027   70.906   1.8456 -5.287094 2.873697 
1 1 1  -24   17   20 o   51.333   1.5158   26.387   1.0541   27.285   2.5620   25.759   1.7910   52.020   2.4625   50.645   1.7682 1.375427 3.031589 
1 1 1  -24   17   21 o   25.334   2.6951   6.4762   0.9044   9.9809   2.1750   3.9813   1.5483   31.313   3.4729   19.355   4.1224 11.95877 5.390285 
1 1 1  -24   17   22 o   31.553   2.0652   10.095   0.9211   9.7198   1.8002   10.488   1.8862   30.955   2.9078   32.150   2.9334 -1.195646 4.130385 
1 1 1  -24   17   23 o   62.858   1.3699   39.726   1.2077   40.741   2.6296   38.864   2.2333   63.567   2.0684   62.148   1.7968 1.419273 2.739829 
1 1 1  -24   17   24 o   11.719   3.3551   0.5077   0.8985  -0.4608   1.7818   1.4930   1.8125   10.070   4.4592   13.368   5.0141 -3.297163 6.710114 
1 1 1  -24   17   25 o   11.821   3.4034   0.5443   0.8896   1.6220   2.0797  -0.2611   1.5544   14.030   5.3421   9.6124   4.2182 4.418058 6.806730 
1 1 1  -24   17   26 o   48.116   1.6040   23.408   1.0881   25.660   2.3163   21.412   2.0521   50.282   2.3033   45.951   2.2329 4.330399 3.207977 
1 1 1  -24   17   27 o   42.685   2.1709   18.937   1.2907   15.618   2.6204   22.158   2.5436   38.836   3.3737   46.534   2.7331 -7.697296 4.341806 
1 1 1  -24   17   28 o   20.420   3.4690   4.6995   0.9718   4.9889   1.6773   4.3008   2.3101   21.432   4.0605   19.408   5.6258 2.024410 6.938068 
1 1 1  -24   17   29 o   63.361   1.7477   41.014   1.5455   42.209   3.4376   40.037   2.8078   64.064   2.6829   62.657   2.2406 1.407429 3.495476 
1 1 1  -24   17   30 o   49.237   2.0669   25.178   1.4376   24.140   2.8969   26.201   2.8539   48.177   3.0065   50.298   2.8370 -2.121082 4.133741 
1 1 1  -24   17   31 o   14.077   3.9099   1.4939   1.1714   2.9891   2.5344   0.2089   2.1780   16.493   5.9665   11.660   5.0546 4.832320 7.819723 
1 1 1  -24   17   32 o   19.744   3.8709   4.6580   1.1172   3.7786   2.0613   5.6986   2.4392   17.808   5.3554   21.681   5.5907 -3.873297 7.741846 
1 1 1  -24   17   33 o   53.202   1.9723   29.786   1.4653   31.479   2.7525   27.860   3.1334   55.063   2.4994   51.340   3.0517 3.723415 3.944574 
1 1 1  -24   17   34 o   33.564   2.8602   12.583   1.3548   11.406   2.6235   13.839   2.8017   31.882   4.1143   35.247   3.9743 -3.364639 5.720429 
1 1 1  -24   17   35 o   27.601   3.4192   9.1556   1.2620   7.7414   2.7341   10.368   2.3439   24.660   5.6601   30.541   3.8373 -5.880840 6.838299 
1 1 1  -24   17   36 o   30.438   2.6272   10.363   1.1136   12.331   2.2395   8.4173   2.2149   33.635   3.3291   27.242   4.0652 6.392405 5.254428 
1 1 1  -24   18    1 o   33.476   1.7524   11.265   0.8241   13.176   1.6988   9.4648   1.6005   36.244   2.3436   30.708   2.6060 5.536089 3.504766 
1 1 1  -24   18    2 o  136.448   1.7309  186.779   3.3399  187.048   6.7215  186.513   6.6386  136.543   2.4613  136.352   2.4343 0.1903839 3.461818 
1 1 1  -24   18    3 o   48.226   1.4517   23.308   0.9872   23.356   2.0675   23.264   1.8893   48.269   2.1416   48.183   1.9605 0.8571243E-01 2.903461 
1 1 1  -24   18    4 o   14.056   3.0994   1.8665   0.7336   0.5652   1.8340   2.7341   1.2227   11.962   4.8685   16.149   3.8371 -4.186454 6.198865 
1 1 1  -24   18    5 o  102.000   1.4843  102.686   2.1101  123.497   4.8599   86.716   3.7294  110.982   2.1895   93.018   2.0047 17.96408 2.968591 
1 1 1  -24   18    6 o   53.966   1.3694   29.207   1.0437   31.242   2.1012   27.199   2.0736   55.838   1.8815   52.094   1.9902 3.744095 2.738840 
1 1 1  -24   18    7 o  103.480   1.7553  106.801   2.2123  109.655   6.4850  105.323   3.3577  104.415   3.1054  102.545   1.6372 1.870140 3.510528 
1 1 1  -24   18    8 o   32.564   2.0716   9.7031   0.7789   13.532   2.6880   8.1408   1.0967   36.629   3.6692   28.498   1.9242 8.130409 4.143151 
1 1 1  -24   18    9 o   85.226   1.7776   72.860   1.7064   73.175   5.5357   72.720   2.4668   85.236   3.2473   85.215   1.4474 0.2098846E-01 3.555257 
1 1 1  -24   18   10 o  100.830   1.8272  102.536   2.2076  100.961   6.5372  103.339   3.3331  100.102   3.2653  101.559   1.6410 -1.457260 3.654440 
1 1 1  -24   18   11 o   70.501   1.9513   50.290   1.5573   49.155   4.9736   50.808   2.2671   69.788   3.5633   71.214   1.5918 -1.425415 3.902689 
1 1 1  -24   18   12 o  139.511   2.2215  188.943   3.9056  223.125   11.320  170.938   5.9627  148.541   3.8105  130.480   2.2849 18.06143 4.443056 
1 1 1  -24   18   13 o   77.778   1.5526   59.590   1.6560   69.009   4.0243   53.004   2.8140   82.867   2.4282   72.690   1.9356 10.17703 3.105261 
1 1 1  -24   18   14 o  103.693   1.5851  108.139   2.3059  106.159   4.9428  109.870   4.3223  102.767   2.4049  104.619   2.0657 -1.851593 3.170285 
1 1 1  -24   18   15 o   66.253   1.4316   44.204   1.3212   42.670   2.9000   45.487   2.4269   65.167   2.2250   67.339   1.8020 -2.171638 2.863182 
1 1 1  -24   18   16 o   19.626   3.0051   4.1669   0.7848   3.0843   1.9538   4.8937   1.3117   17.234   5.2201   22.019   2.9787 -4.785057 6.010176 
1 1 1  -24   18   17 o   52.935   1.5441   27.657   1.0889   30.809   2.8078   25.660   1.7787   55.304   2.5385   50.567   1.7587 4.736439 3.088252 
1 1 1  -24   18   18 o   75.774   1.4081   57.852   1.5024   53.268   3.0628   62.266   2.9491   72.799   2.1036   78.750   1.8725 -5.950325 2.816237 
1 1 1  -24   18   19 o   84.886   1.5620   71.709   1.8008   77.473   4.4083   67.728   3.0443   87.658   2.5145   82.114   1.8537 5.544724 3.123939 
1 1 1  -24   18   20 o   98.178   1.5657   94.934   2.1146  113.827   5.1241   81.660   3.6004  106.248   2.4114   90.109   1.9978 16.13937 3.131451 
1 1 1  -24   18   21 o   87.564   1.5631   76.516   1.8987   83.964   4.3960   70.853   3.3423   91.216   2.4097   83.912   1.9916 7.303322 3.126173 
1 1 1  -24   18   22 o   92.665   1.6338   86.611   2.1121   87.715   4.6848   85.706   3.8461   93.118   2.5155   92.211   2.0855 0.9073868 3.267588 
1 1 1  -24   18   23 o   31.226   2.1458   9.9645   0.9382   11.987   1.9415   8.0732   1.8155   34.340   2.8269   28.112   3.2291 6.227629 4.291661 
1 1 1  -24   18   24 o   13.681   3.3981   1.3404   0.8710   3.4283   2.0613  -0.1874   1.5084   17.774   5.3574   9.5885   4.1818 8.185702 6.796297 
1 1 1  -24   18   25 o   48.524   1.8748   24.059   1.2810   21.393   2.5498   26.751   2.5743   45.768   2.7855   51.279   2.5101 -5.511669 3.749652 
1 1 1  -24   18   26 o   28.845   2.3841   8.5123   0.9605   6.6785   1.7480   10.749   2.1320   25.411   3.4394   32.280   3.3023 -6.868507 4.768105 
1 1 1  -24   18   27 o   23.992   3.2780   6.3272   1.0667   6.3467   2.2702   6.3099   2.0122   23.903   4.9173   24.080   4.3361 -0.1772518 6.556036 
1 1 1  -24   18   28 o   40.991   1.7504   16.996   0.9955   18.807   2.3071   15.621   1.7510   42.809   2.6946   39.172   2.2351 3.637478 3.500897 
1 1 1  -24   18   29 o   7.8897   2.5929  -1.3768   0.7208  -2.9829   1.8094  -0.3133   1.1981   7.5766   3.6925   8.2028   3.6413 -0.6262245 5.185881 
1 1 1  -24   18   30 o   20.164   3.6608   4.7524   1.0464   5.0627   1.8985   4.3715   2.3316   21.125   4.6205   19.203   5.6795 1.922403 7.321615 
1 1 1  -24   18   31 o   36.542   2.4580   14.282   1.2417   17.765   2.5068   10.863   2.4607   41.246   3.0388   31.838   3.8643 9.407471 4.916041 
1 1 1  -24   18   32 o   32.198   2.7443   11.120   1.2341   13.670   2.8017   9.1115   2.2057   35.402   3.9569   28.994   3.8037 6.407881 5.488655 
1 1 1  -24   18   33 f   22.147   3.4032   5.7106   1.0231   4.8630   1.8248   6.7922   2.3286   20.406   4.5836   23.889   5.0317 -3.482862 6.806417 
1 1 1  -24   18   34 o   20.729   3.7227   5.2734   1.0878   5.6095   2.3593   4.9859   2.0183   21.168   5.5172   20.290   4.9995 0.8786602 7.445459 
1 1 1  -24   18   35 o   18.892   3.7973   4.5388   1.0597   4.4851   2.0091   4.5988   2.2426   18.913   5.1666   18.871   5.5664 0.4265594E-01 7.594586 
1 1 1  -24   18   36 o   45.238   3.4633   0.0000   0.0000  ?   ?    22.545   3.1334  ?   ?    45.238   3.4633      ?      ? 
1 1 1  -24   19    1 o   82.998   1.3906   69.129   1.6295   65.523   3.2901   72.668   3.2287   80.844   2.0349   85.152   1.8958 -4.308304 2.781152 
1 1 1  -24   19    2 o   31.344   1.8925   9.9777   0.8174   8.9518   1.8063   10.826   1.4930   29.837   3.0270   32.851   2.2723 -3.014147 3.785000 
1 1 1  -24   19    3 o  102.916   1.4400  104.952   2.0605  118.041   4.7585   94.955   3.6342  108.490   2.1931   97.343   1.8667 11.14677 2.879952 
1 1 1  -24   19    4 o   48.935   1.6456   24.283   1.1217   19.983   2.2825   28.437   2.2057   44.614   2.5581   53.257   2.0708 -8.643459 3.291192 
1 1 1  -24   19    5 o   98.096   1.4689   96.294   2.0131   98.639   4.4575   94.363   3.6710   99.160   2.2476   97.032   1.8917 2.128510 2.937718 
1 1 1  -24   19    6 o   36.221   2.1932   13.495   0.9782   12.220   2.7034   14.217   1.5329   34.787   3.8856   37.655   2.0355 -2.867863 4.386451 
1 1 1  -24   19    7 o   42.201   1.9621   18.423   0.8885   16.672   2.9645   19.172   1.2687   40.648   3.6465   43.755   1.4498 -3.107166 3.924183 
1 1 1  -24   19    8 o  115.253   1.8499  135.160   2.6686  127.460   7.2929  139.604   4.2086  112.484   3.2418  118.022   1.7830 -5.538399 3.699734 
1 1 1  -24   19    9 o   50.478   1.8794   25.098   1.0627   26.951   3.5451   24.306   1.5176   51.696   3.4288   49.259   1.5404 2.437553 3.758883 
1 1 1  -24   19   10 o   78.869   2.1331   63.093   1.7678   61.529   6.1993   63.716   2.4730   77.987   3.9746   79.752   1.5504 -1.764740 4.266257 
1 1 1  -24   19   11 o   20.187   3.6046   3.9760   0.8003   4.4882   3.1304   3.8001   1.0752   20.938   6.6574   19.436   2.7661 1.502956 7.209180 
1 1 1  -24   19   12 o  146.030   1.8009  210.239   3.6204  247.130   8.7214  184.056   6.1901  156.692   2.7830  135.369   2.2864 21.32346 3.601730 
1 1 1  -24   19   13 o  141.208   1.8782  200.915   3.7392  194.338   7.7322  207.074   7.2407  138.924   2.7829  143.492   2.5230 -4.568146 3.756343 
1 1 1  -24   19   14 o   68.770   1.3562   47.523   1.3101   46.479   2.7863   48.448   2.4730   68.040   2.0475   69.500   1.7791 -1.460190 2.712494 
1 1 1  -24   19   15 o   99.263   1.4980   98.980   2.1021   99.560   4.2824   98.421   4.1288   99.542   2.1510   98.985   2.0856 0.5572510 2.996083 
1 1 1  -24   19   16 o   56.915   1.3844   32.466   1.1056   33.460   2.4054   31.620   2.0459   57.704   2.0842   56.127   1.8226 1.577003 2.768746 
1 1 1  -24   19   17 o   26.260   2.4153   7.4543   0.7822   5.4989   1.8801   8.8474   1.3394   22.861   4.2704   29.658   2.2581 -6.796715 4.830687 
1 1 1  -24   19   18 o  123.471   1.7092  153.155   2.9728  161.446   6.3560  145.871   5.5849  126.567   2.5109  120.375   2.3198 6.191391 3.418491 
1 1 1  -24   19   19 o   64.960   1.5681   42.602   1.4175   41.328   3.1273   43.659   2.5928   64.021   2.4424   65.898   1.9673 -1.876564 3.136136 
1 1 1  -24   19   20 o  111.753   1.6853  125.975   2.6619  124.855   5.4129  127.058   5.2378  111.245   2.4329  112.262   2.3328 -1.016830 3.370590 
1 1 1  -24   19   21 o   45.198   1.5535   20.642   0.9882   23.409   2.0091   17.965   1.9446   48.203   2.0840   42.193   2.3044 6.009827 3.106979 
1 1 1  -24   19   22 f   24.498   2.7885   6.4832   0.8982   3.9045   1.7633   9.1607   1.8309   18.998   4.6681   29.998   3.0517 -11.00073 5.577072 
1 1 1  -24   19   23 o   34.103   2.0690   11.245   0.9148   14.604   2.5835   9.4034   1.4162   37.724   3.4243   30.481   2.3230 7.242254 4.137928 
1 1 1  -24   19   24 o   43.770   1.9755   20.100   1.1646   15.655   2.5620   23.805   2.1350   39.043   3.2810   48.497   2.2012 -9.453590 3.951026 
1 1 1  -24   19   25 o   36.898   2.0951   14.186   1.0637   17.784   2.1197   10.562   2.1350   41.795   2.5358   32.002   3.3358 9.792999 4.190248 
1 1 1  -24   19   26 o   25.589   3.0747   7.2056   1.0499   4.8292   2.1012   9.5785   2.0982   20.777   5.0899   30.400   3.4510 -9.622578 6.149463 
1 1 1  -24   19   27 o   53.633   1.6929   29.447   1.2748   25.310   2.5375   33.623   2.5620   49.763   2.5495   57.503   2.2277 -7.739773 3.385702 
1 1 1  -24   19   28 o   18.444   3.7969   3.8006   1.0650   5.2654   2.3501   2.5866   1.9476   21.360   5.4757   15.528   5.2614 5.832026 7.593766 
1 1 1  -24   19   29 o   12.384   3.2882   1.1234   0.8394   2.3624   1.6927  -0.0952   1.6650   14.752   4.9049   10.017   4.3808 4.735146 6.576422 
1 1 1  -24   19   30 o   26.520   3.1659   7.8268   1.1475   6.3498   2.2395   9.3788   2.3531   23.524   4.9193   29.515   3.9863 -5.990965 6.331709 
1 1 1  -24   19   31 o   12.716   4.2640  -0.8347   1.3186   0.2519   1.6404  -5.2869   6.7215   10.379   4.4402   15.052   7.2808 -4.672980 8.527926 
1 1 1  -24   19   32 o   23.728   3.3942   6.6448   1.0814   7.5786   1.9200   5.4405   2.4760   26.510   3.6212   20.945   5.7419 5.565590 6.788391 
1 1 1  -24   19   33 o   33.107   2.8004   12.139   1.2805   8.7460   2.3992   16.024   2.7464   27.844   4.3083   38.370   3.5788 -10.52560 5.600802 
1 1 1  -24   19   34 o   9.9779   3.2344  -0.7595   0.9487   0.5652   2.4269  -1.6097   1.5575   12.235   5.3201   7.7206   3.6800 4.514562 6.468809 
1 1 1  -24   19   35 o   21.636   3.0609   5.5739   0.9061   4.1380   1.9108   6.8690   1.7234   18.213   5.0649   25.059   3.4386 -6.846806 6.121828 
1 1 1  -24   19   36 o   10.467   4.8039   0.0000   0.0000  ?   ?   -0.5622   2.3040  ?   ?    10.467   4.8039      ?      ? 
1 1 1  -24   20    1 o   11.507   3.2341   0.6113   0.8063  -0.0338   1.6282   1.2442   1.5974   10.364   4.4283   12.650   4.7147 -2.285654 6.468212 
1 1 1  -24   20    2 o  138.540   1.7061  191.927   3.2865  199.950   7.4465  185.589   5.8829  141.067   2.6394  136.013   2.1626 5.054199 3.412199 
1 1 1  -24   20    3 o  100.555   1.4931  101.342   2.1200   92.780   4.1134  110.448   4.3745   96.172   2.1386  104.938   2.0843 -8.765892 2.986294 
1 1 1  -24   20    4 o   55.286   1.2528   30.625   0.9778   33.445   2.0060   27.943   1.9077   57.771   1.7362   52.802   1.8065 4.969845 2.505530 
1 1 1  -24   20    5 o  128.814   1.5503  166.108   2.8183  178.286   5.9351  155.096   5.3668  133.293   2.2263  124.335   2.1582 8.957970 3.100699 
1 1 1  -24   20    6 o   47.549   2.0198   19.265   0.9721   31.334   4.1257   15.544   1.2718   55.707   3.7030   39.390   1.6144 16.31726 4.039624 
1 1 1  -24   20    7 o   58.773   1.7040   34.456   1.1919   35.380   3.6127   34.001   1.7787   59.284   3.0469   58.262   1.5265 1.022491 3.407901 
1 1 1  -24   20    8 o   42.043   2.4801   17.866   0.9875   17.772   3.9383   17.897   1.3179   41.819   4.7088   42.268   1.5590 -0.4490776 4.960131 
1 1 1  -24   20    9 o   49.946   2.1218   26.536   1.1193   21.873   3.6895   28.567   1.6067   46.491   3.9679   53.402   1.5043 -6.910599 4.243506 
1 1 1  -24   20   10 o  120.999   2.1317  149.995   3.0303  140.172   9.0624  154.930   4.5527  117.694   3.8500  124.303   1.8313 -6.609108 4.263327 
1 1 1  -24   20   11 o   62.221   1.7748   38.641   1.2538   39.681   4.0520   38.176   1.8155   62.713   3.2305   61.729   1.4706 0.9839058 3.549510 
1 1 1  -24   20   12 o  108.581   1.6023  118.103   2.4179  121.599   5.4682  115.332   4.3346  109.966   2.4863  107.196   2.0218 2.770676 3.204579 
1 1 1  -24   20   13 o   78.959   1.4059   62.330   1.5254   64.389   3.5758   60.798   2.6604   80.053   2.2334   77.865   1.7083 2.188011 2.811834 
1 1 1  -24   20   14 o   72.433   1.3081   52.144   1.3126   56.989   3.0505   48.485   2.3040   75.332   2.0247   69.533   1.6568 5.798889 2.616146 
1 1 1  -24   20   15 o   15.596   3.1303   2.5227   0.6995   2.3992   1.7879   2.6020   1.1489   15.491   5.0410   15.701   3.7126 -0.2095337 6.260585 
1 1 1  -24   20   16 o   43.108   1.6380   18.744   0.9481   18.441   2.3132   18.954   1.6067   42.765   2.7046   43.452   1.8488 -0.6868210 3.276084 
1 1 1  -24   20   17 o   66.616   1.4785   43.668   1.3648   54.049   3.2317   36.081   2.3624   73.304   2.2043   59.927   1.9710 13.37668 2.957035 
1 1 1  -24   20   18 o   41.977   1.7855   17.787   0.9862   17.707   2.5160   17.839   1.6220   41.824   3.0078   42.131   1.9250 -0.3065338 3.571038 
1 1 1  -24   20   19 o  120.218   1.7529  144.943   2.8817  151.760   6.8690  140.016   4.9643  122.489   2.8039  117.947   2.1045 4.542206 3.505816 
1 1 1  -24   20   20 o   42.797   1.6130   18.621   0.9649   15.947   1.9753   21.175   1.8862   39.735   2.4856   45.860   2.0565 -6.124775 3.226041 
1 1 1  -24   20   21 o   67.046   1.5945   45.268   1.4902   46.476   3.3300   44.289   2.6972   67.795   2.4560   66.296   2.0342 1.499245 3.189011 
1 1 1  -24   20   22 o   47.862   1.6293   23.082   1.0640   23.688   2.5344   22.644   1.8340   48.324   2.6223   47.400   1.9346 0.9239769 3.258675 
1 1 1  -24   20   23 o   49.371   1.7448   25.059   1.1931   20.930   2.5037   28.818   2.2794   45.345   2.7607   53.398   2.1344 -8.053150 3.489575 
1 1 1  -24   20   24 o   9.2611   2.9169  -0.7336   0.7603  -1.6343   1.3179   0.4946   1.7971   7.0677   3.3726   11.455   4.7601 -4.386896 5.833836 
1 1 1  -24   20   25 o   15.949   3.5857   2.6911   0.9005   2.2088   1.6220   3.2932   2.0244   14.569   4.8014   17.329   5.3268 -2.759804 7.171348 
1 1 1  -24   20   26 o   40.972   1.9117   17.078   1.0374   17.701   2.6419   16.675   1.7080   41.398   3.1909   40.546   2.1063 0.8524132 3.823364 
1 1 1  -24   20   27 o   10.673   3.0969   0.1536   0.7876   1.5790   1.7418  -1.0230   1.4377   13.211   4.9233   8.1357   3.7582 5.075502 6.193784 
1 1 1  -24   20   28 f   35.336   2.3319   13.115   1.1527   10.924   2.2948   15.326   2.3163   32.229   3.5601   38.443   3.0126 -6.214684 4.663720 
1 1 1  -24   20   29 o   16.216   2.9410   2.4495   0.8494   5.9996   1.8954  -0.4332   1.5391   23.282   4.2263   9.1492   4.0910 14.13308 5.881993 
1 1 1  -24   20   30 o   23.125   3.2712   6.0770   1.0435   7.6339   2.0582   4.4759   2.1166   26.708   3.8532   19.543   5.2873 7.165255 6.542355 
1 1 1  -24   20   31 o   17.260   4.1731   3.5459   1.2319   3.9475   2.4054   3.1242   2.5252   18.031   5.8462   16.489   5.9566 1.541672 8.346207 
1 1 1  -24   20   32 o   20.012   3.7950   4.7863   1.0876   3.6372   1.9231   6.2822   2.5037   17.412   5.1599   22.612   5.5662 -5.199646 7.589938 
1 1 1  -24   20   33 o   14.552   3.8754   2.3561   1.0650   2.2241   1.8401   2.5375   2.5283   14.047   5.0838   15.057   5.8507 -1.009879 7.750854 
1 1 1  -24   20   34 o   19.966   3.3523   4.8346   0.8520   4.2701   2.5682   5.1149   1.2749   18.005   6.0416   21.928   2.9070 -3.923340 6.704625 
1 1 1  -24   20   35 o   15.069   4.2513   2.6094   1.3606   2.7126   2.8631   2.5160   2.5928   15.289   6.1381   14.849   5.8836 0.4398527 8.502560 
1 1 1  -24   21    1 o   76.983   1.3593   59.573   1.4725   56.448   3.0597   62.472   2.8385   75.019   2.0393   78.947   1.7977 -3.928017 2.718563 
1 1 1  -24   21    2 o   66.083   1.3961   43.957   1.2927   41.527   2.7464   46.117   2.4422   64.336   2.1344   67.830   1.8003 -3.494110 2.792235 
1 1 1  -24   21    3 o   31.248   1.8465   10.125   0.7800   7.1455   1.6189   12.896   1.5053   26.642   3.0383   35.854   2.0992 -9.211969 3.692914 
1 1 1  -24   21    4 o   39.908   1.6888   15.923   0.9486   17.286   2.0490   14.749   1.7664   41.485   2.4696   38.330   2.3042 3.154713 3.377587 
1 1 1  -24   21    5 o  117.358   1.5512  137.431   2.5530  148.820   5.6371  128.004   4.6664  121.754   2.3150  112.963   2.0654 8.790741 3.102432 
1 1 1  -24   21    6 o  114.169   2.1270  129.097   2.6057  136.363   9.1300  126.195   3.6465  116.111   3.9316  112.227   1.6246 3.884399 4.254008 
1 1 1  -24   21    7 o   72.401   2.1597   51.063   1.5518   56.562   6.0611   49.170   2.0859   74.740   4.0547   70.062   1.4886 4.677788 4.319361 
1 1 1  -24   21    8 f   68.276   1.9279   50.278   1.4371   38.704   4.4360   55.824   2.1258   61.897   3.5833   74.656   1.4238 -12.75830 3.855819 
1 1 1  -24   21    9 o  115.991   2.1906  132.318   2.7735  143.923   9.5938  127.599   3.9014  119.163   4.0255  112.818   1.7291 6.344513 4.381149 
1 1 1  -24   21   10 o   33.773   3.4145   12.594   0.9297   10.472   4.0090   13.234   1.2104   31.212   6.6228   36.335   1.6656 -5.122566 6.829045 
1 1 1  -24   21   11 o   37.856   3.1054   16.797   0.9727   11.200   3.7632   18.748   1.3117   32.457   6.0229   43.254   1.5163 -10.79674 6.210845 
1 1 1  -24   21   12 o  123.900   1.7523  151.406   2.9713  175.451   7.2622  134.756   5.0289  131.978   2.7513  115.822   2.1709 16.15592 3.504649 
1 1 1  -24   21   13 o   77.305   1.4684   60.224   1.5721   58.307   3.5236   61.769   2.8385   76.149   2.3136   78.461   1.8089 -2.312042 2.936821 
1 1 1  -24   21   14 o   44.414   1.5777   20.028   0.9529   18.598   2.2118   21.111   1.6742   42.967   2.5739   45.861   1.8253 -2.894360 3.155410 
1 1 1  -24   21   15 o   31.157   2.0517   10.291   0.7828   8.1592   2.0767   11.581   1.2564   28.348   3.6628   33.965   1.8496 -5.617256 4.103333 
1 1 1  -24   21   16 o   28.053   2.3270   8.2418   0.8174   6.9796   2.1443   9.0194   1.3210   26.160   4.0983   29.946   2.2055 -3.785826 4.654055 
1 1 1  -24   21   17 o   18.554   2.9679   3.7723   0.7740   2.1995   1.8278   4.9275   1.3425   15.046   5.0970   22.063   3.0423 -7.017606 5.935883 
1 1 1  -24   21   18 o   54.012   1.5396   29.389   1.1750   28.096   2.3562   30.674   2.3439   52.818   2.2305   55.206   2.1229 -2.387875 3.079264 
1 1 1  -24   21   19 o   14.404   3.4191   2.0275   0.8124   2.2426   1.8278   1.8555   1.4623   15.098   5.0970   13.710   4.5588 1.388540 6.838280 
1 1 1  -24   21   20 o   16.742   3.0744   2.9881   0.7387   2.4177   1.4100   3.6157   1.5514   15.122   4.3990   18.362   4.2962 -3.240030 6.148851 
1 1 1  -24   21   21 f   30.058   1.9139   9.1962   0.8026   11.428   1.6773   7.1485   1.5391   33.599   2.4961   26.517   2.9020 7.081846 3.827785 
1 1 1  -24   21   22 o   20.012   3.1377   3.7846   0.9952   8.6999   2.4668   0.4608   1.6681   28.904   4.2672   11.120   4.6013 17.78472 6.275449 
1 1 1  -24   21   23 o   46.489   1.8703   22.096   1.1989   21.181   2.7095   22.822   2.1504   45.513   2.9766   47.464   2.2653 -1.950130 3.740556 
1 1 1  -24   21   24 o   17.921   2.8593   3.4779   0.7073   3.7079   1.4623   3.2625   1.3701   18.496   4.0634   17.347   4.0238 1.148703 5.718569 
1 1 1  -24   21   25 f   13.934   3.7259   1.6227   1.0206   0.9923   2.2917   2.1289   1.8401   13.287   5.4307   14.581   5.1027 -1.293693 7.451840 
1 1 1  -24   21   26 o   37.797   2.0893   14.704   1.1164   15.311   2.2671   14.116   2.1995   38.571   2.9389   37.024   2.9705 1.547108 4.178638 
1 1 1  -24   21   27 o   16.974   3.5358   3.1905   0.8947   2.6972   1.5974   3.8185   2.0337   15.629   4.7174   18.319   5.2681 -2.689959 7.071539 
1 1 1  -24   21   28 f   30.001   2.5800   9.5399   1.0815   11.609   2.2426   7.6124   2.0890   33.272   3.3701   26.730   3.9076 6.542116 5.160067 
1 1 1  -24   21   29 o   14.124   3.8525   1.7362   1.1229   0.8294   2.3839   2.5436   2.1228   12.891   5.4264   15.358   5.4699 -2.466900 7.704931 
1 1 1  -24   21   30 f   18.739   3.6809   4.1577   1.0499   5.1425   1.8801   2.9123   2.3777   21.278   4.5504   16.200   5.7872 5.078671 7.361891 
1 1 1  -24   21   31 o   17.943   4.0853   3.8186   1.2618   1.9845   2.5344   5.6371   2.5129   14.543   5.7999   21.344   5.7550 -6.800165 8.170563 
1 1 1  -24   21   32 o   23.030   3.9810   6.6033   1.2841   6.3928   2.7156   6.7922   2.4361   22.394   5.9576   23.666   5.2821 -1.271980 7.962049 
1 1 1  -24   21   33 o   15.866   3.9197   2.9787   1.1097   3.5819   1.9722   2.2026   2.5375   17.093   5.2583   14.640   5.8144 2.452724 7.839453 
1 1 1  -24   21   34 o   12.482   3.6908   1.1702   1.0644   1.3148   1.7910   0.9585   2.6235   12.132   4.8614   12.832   5.5548 -0.7002344 7.381676 
1 1 1  -24   21   35 f   10.702   4.6547   0.0000   0.0000  ?   ?    0.3809   1.8586  ?   ?    10.702   4.6547      ?      ? 
1 1 1  -24   22    1 o   39.672   1.6919   15.725   0.9403   16.874   2.0828   14.779   1.7142   40.975   2.5416   38.369   2.2338 2.605946 3.383707 
1 1 1  -24   22    2 o  151.783   1.7950  231.530   3.8529  230.676   7.6616  232.393   7.7506  151.504   2.5285  152.061   2.5485 -0.5569000 3.590028 
1 1 1  -24   22    3 o  132.699   1.6806  175.904   3.1325  191.604   6.8628  162.721   5.7631  138.090   2.4849  127.309   2.2634 10.78119 3.361233 
1 1 1  -24   22    4 f   38.155   1.6201   14.620   0.8740   14.196   1.7418   15.047   1.7541   37.598   2.3164   38.712   2.2656 -1.114002 3.240121 
1 1 1  -24   22    5 o   89.957   2.1320   78.924   1.8851   87.070   7.4373   76.158   2.5252   92.718   4.0107   87.196   1.4480 5.522743 4.264081 
1 1 1  -24   22    6 o   77.240   1.9402   56.445   1.4546   67.750   5.9720   52.805   1.9231   81.866   3.6474   72.615   1.3242 9.251274 3.880329 
1 1 1  -24   22    7 o   76.306   2.0000   59.272   1.5522   57.179   5.6433   60.067   2.1412   75.171   3.7536   77.440   1.3825 -2.269066 4.000094 
1 1 1  -24   22    8 o   93.759   2.0116   88.789   2.1053   87.847   6.8721   89.205   3.0351   93.176   3.6877   94.342   1.6086 -1.165527 4.023228 
1 1 1  -24   22    9 o   50.495   2.3152   24.309   1.1330   28.834   4.6387   22.846   1.4991   53.245   4.3560   47.745   1.5699 5.499676 4.630303 
1 1 1  -24   22   10 o  109.664   1.8375  116.794   2.3303  133.085   7.5848  109.569   3.3638  114.779   3.3041  104.549   1.6087 10.22996 3.674910 
1 1 1  -24   22   11 o   20.788   2.8218   3.5265   0.6682   8.0271   2.5436   1.9231   0.9062   28.050   4.5340   13.527   3.3606 14.52349 5.643656 
1 1 1  -24   22   12 o   79.025   1.4302   63.696   1.5500   55.078   3.4191   70.843   2.8355   74.007   2.3100   84.043   1.6869 -10.03558 2.860368 
1 1 1  -24   22   13 o   64.472   1.4219   40.103   1.1951   49.180   3.2993   34.947   1.8739   69.911   2.3597   59.033   1.5872 10.87777 2.843803 
1 1 1  -24   22   14 o   59.121   1.4697   34.670   1.2085   39.647   2.7955   30.880   2.1289   62.789   2.2261   55.453   1.9196 7.335598 2.939450 
1 1 1  -24   22   15 o   37.710   1.7081   14.071   0.8705   15.765   2.1780   12.942   1.4500   39.530   2.7549   35.889   2.0201 3.640335 3.416196 
1 1 1  -24   22   16 o   81.695   1.4509   66.724   1.6575   71.544   3.7018   62.816   3.0013   84.319   2.1951   79.071   1.8979 5.247742 2.901794 
1 1 1  -24   22   17 o   14.839   3.4958   1.9433   0.8190   3.5697   2.2149   0.9892   1.2995   18.379   5.5562   11.298   4.2440 7.081397 6.991659 
1 1 1  -24   22   18 o   49.435   1.5970   24.959   1.0761   22.367   2.4484   26.991   1.9200   47.053   2.6017   51.818   1.8527 -4.764767 3.193953 
1 1 1  -24   22   19 f   13.601   3.1030   1.5313   0.7991  -0.3871   1.7940   3.0720   1.4408   10.264   4.5177   16.939   4.2550 -6.674993 6.205981 
1 1 1  -24   22   20 o   20.544   2.9727   4.5506   0.8395   3.3792   1.7848   5.5910   1.5852   17.698   4.8853   23.391   3.3884 -5.693001 5.945400 
1 1 1  -24   22   21 o   9.4455   2.8772  -0.1049   0.6953  -0.5038   1.2810   0.3686   1.5206   8.3335   3.7291   10.557   4.3825 -2.223820 5.754333 
1 1 1  -24   22   22 o   27.556   2.4044   7.8004   0.8996   7.8182   2.1473   7.7875   1.5483   27.463   3.9095   27.648   2.8000 -0.1846542 4.808733 
1 1 1  -24   22   23 o   21.313   3.5327   4.8226   1.0049   6.6079   2.5713   3.6772   1.6497   24.314   5.4267   18.313   4.5245 6.000689 7.065448 
1 1 1  -24   22   24 o   7.7743   2.5283  -1.1343   0.6597  -0.2181   1.3271  -2.0398   1.3117   8.8945   3.9004   6.6540   3.2182 2.240424 5.056695 
1 1 1  -24   22   25 o   19.479   3.3781   3.8724   0.8811   6.6724   2.4299   2.2794   1.3824   24.423   5.1369   14.535   4.3886 9.888422 6.756287 
1 1 1  -24   22   26 o   64.549   1.6044   42.380   1.4621   46.332   3.0290   38.692   2.8262   67.467   2.2448   61.631   2.2929 5.836483 3.208798 
1 1 1  -24   22   27 o   34.151   2.5617   12.212   1.1988   17.243   2.6757   8.1285   2.1719   40.642   3.2918   27.660   3.9261 12.98237 5.123463 
1 1 1  -24   22   28 o   12.472   3.5673   0.9386   0.9812   0.1536   1.7940   1.8862   2.1658   10.703   4.6128   14.240   5.4429 -3.537281 7.134615 
1 1 1  -24   22   29 o   15.581   3.4079   1.9386   0.9761   5.6955   2.3593  -0.7127   1.6650   21.999   5.3959   9.1635   4.1642 12.83583 6.815896 
1 1 1  -24   22   30 o   10.727   3.2531   0.0646   0.8484  -0.8786   1.4039   1.5053   2.1443   8.0767   3.7244   13.377   5.3348 -5.300006 6.506211 
1 1 1  -24   22   31 o   19.560   3.3270   4.4931   0.9147   3.7632   1.8186   5.2316   1.8401   17.801   4.9382   21.319   4.4599 -3.518456 6.654041 
1 1 1  -24   22   32 o   19.435   3.8030   4.4495   1.2702   0.9462   2.3654   8.5125   2.7433   12.576   5.3544   26.294   5.4019 -13.71818 7.605960 
1 1 1  -24   22   33 o   28.478   3.3294   9.3452   1.2624   5.5818   2.2303   14.254   2.9092   21.251   5.2672   35.705   4.0739 -14.45411 6.658872 
1 1 1  -24   22   34 o   14.200   3.9529   2.0731   1.2037   2.8201   2.1105   1.0813   2.8017   15.204   5.4502   13.197   5.7268 2.007327 7.905732 
1 1 1  -24   22   35 o   17.207   5.8283   0.0000   0.0000  ?   ?    4.0335   2.3900  ?   ?    17.207   5.8283      ?      ? 
1 1 1  -24   23    1 o  154.800   1.8504  241.041   4.0493  240.411   7.9626  241.693   8.2391  154.609   2.5751  154.992   2.6579 -0.3824768 3.700753 
1 1 1  -24   23    2 o  149.439   1.9412  224.678   4.0977  227.911   8.4664  221.645   7.9411  150.456   2.8136  148.421   2.6752 2.034821 3.882388 
1 1 1  -24   23    3 o   99.664   1.4922   99.738   2.0988   90.476   4.1134  109.388   4.2854   94.928   2.1666  104.400   2.0524 -9.471931 2.984388 
1 1 1  -24   23    4 o   14.644   3.5318   1.5665   1.0114   3.2471   1.7172  -0.8417   2.4607   17.556   4.7680   11.731   5.2116 5.825244 7.063653 
1 1 1  -24   23    5 o   54.075   1.9716   29.498   1.0978   29.307   3.9690   29.571   1.5176   53.817   3.6875   54.333   1.3965 -0.5163269 3.943135 
1 1 1  -24   23    6 o   50.141   2.0125   26.355   1.0942   22.834   3.5482   27.924   1.5821   47.491   3.7356   52.791   1.4984 -5.299530 4.024906 
1 1 1  -24   23    7 o   49.680   2.3524   27.180   1.1092   20.542   4.0335   29.697   1.5299   44.915   4.4902   54.446   1.4049 -9.531483 4.704871 
1 1 1  -24   23    8 o   20.776   3.5720   3.2830   0.6911   8.1500   3.4652   2.0705   0.8632   27.503   6.4118   14.049   3.1504 13.45440 7.143980 
1 1 1  -24   23    9 o  131.831   2.1244  177.202   3.4223  169.117   9.7352  181.586   5.2777  129.160   3.7687  134.503   1.9619 -5.343643 4.248749 
1 1 1  -24   23   10 o   40.685   2.0392   15.353   0.9060   20.220   3.3116   13.520   1.2472   44.655   3.7080   36.716   1.6985 7.939877 4.078469 
1 1 1  -24   23   11 o   43.469   2.4932   18.917   1.0243   19.618   4.1411   18.687   1.3609   43.767   4.7308   43.171   1.5762 0.5962067 4.986476 
1 1 1  -24   23   12 o   39.923   1.4992   14.656   0.7659   22.195   2.2856   10.856   1.1520   46.955   2.4338   32.892   1.7512 14.06256 2.998337 
1 1 1  -24   23   13 o   11.000   3.0088   0.8155   0.6317   0.7834   1.6435   0.8356   1.0260   11.770   4.6779   10.230   3.7854 1.539972 6.017630 
1 1 1  -24   23   14 o   11.902   2.6494   1.0844   0.6055  -0.5130   1.2841   2.5098   1.1459   8.3927   3.7452   15.411   3.7484 -7.017943 5.298774 
1 1 1  -24   23   15 o   29.918   1.8414   8.7359   0.7562   11.981   1.8524   6.4973   1.2780   34.451   2.6884   25.385   2.5171 9.066231 3.682888 
1 1 1  -24   23   16 o   64.814   1.4715   42.488   1.3057   40.707   3.0136   43.850   2.3040   63.551   2.3710   66.078   1.7434 -2.526878 2.943000 
1 1 1  -24   23   17 o   57.910   1.4924   33.748   1.1381   33.813   2.9061   33.706   1.8708   57.876   2.5106   57.944   1.6144 -0.6724167E-01 2.984855 
1 1 1  -24   23   18 o   49.390   1.6231   24.651   1.1215   24.094   2.4299   25.129   2.0828   48.833   2.4880   49.948   2.0850 -1.114315 3.246134 
1 1 1  -24   23   19 o   31.009   2.0483   9.5772   0.8540   10.835   2.1658   8.7583   1.4100   32.582   3.3236   29.437   2.3950 3.144835 4.096618 
1 1 1  -24   23   20 o   42.214   1.6602   17.623   0.9702   22.029   2.3071   14.426   1.6742   46.639   2.4733   37.789   2.2152 8.850067 3.320339 
1 1 1  -24   23   21 f   57.467   1.6165   33.438   1.2998   33.282   2.8324   33.571   2.4023   57.285   2.4722   57.650   2.0835 -0.3651314 3.233077 
1 1 1  -24   23   22 o   27.819   2.2610   7.1734   0.8083   12.076   2.4084   4.6971   1.2165   34.192   3.5219   21.445   2.8364 12.74718 4.522049 
1 1 1  -24   23   23 o   26.732   2.5281   7.2653   0.9142   8.2606   2.2856   6.6017   1.5237   28.092   4.0680   25.373   3.0027 2.719421 5.056120 
1 1 1  -24   23   24 o   33.613   1.9760   11.563   0.9225   11.658   2.0736   11.486   1.6620   33.652   3.0809   33.574   2.4751 0.7846832E-01 3.951976 
1 1 1  -24   23   25 o   48.936   1.8772   24.282   1.2660   26.404   2.9829   22.717   2.1995   50.643   2.9450   47.229   2.3286 3.413837 3.754400 
1 1 1  -24   23   26 o   31.523   2.0468   10.229   0.9086   10.694   1.9415   9.8212   1.7080   32.151   3.0194   30.895   2.7643 1.255886 4.093611 
1 1 1  -24   23   27 o   45.438   2.0068   21.134   1.2681   23.599   2.9184   19.240   2.2426   47.630   3.0636   43.245   2.5929 4.385654 4.013540 
1 1 1  -24   23   28 o   33.908   2.0128   12.167   0.9345   9.8826   1.9999   14.171   1.7541   30.665   3.2608   37.152   2.3607 -6.486692 4.025692 
1 1 1  -24   23   29 o   9.9640   3.1677  -0.5046   0.9205  -0.2796   2.0490  -0.6881   1.6712   10.728   4.7622   9.1999   4.1784 1.528145 6.335381 
1 1 1  -24   23   30 f   20.587   4.0146   5.1960   1.2024   5.7139   2.5682   4.7401   2.2610   21.457   5.8325   19.717   5.5180 1.739618 8.029133 
1 1 1  -24   23   31 o   32.737   2.3551   11.275   1.0724   8.7890   1.8954   14.515   2.4699   28.668   3.3058   36.806   3.3553 -8.137693 4.710239 
1 1 1  -24   23   32 o   13.205   3.5114   0.1292   1.1191   4.4605   2.4484  -3.5174   2.0613   18.616   5.8846   7.7945   3.8329 10.82100 7.022767 
1 1 1  -24   23   33 o   16.370   3.3586   2.7575   1.0364  -0.4362   1.9722   6.2945   2.1842   10.018   4.5472   22.722   4.9441 -12.70392 6.717243 
1 1 1  -24   23   34 o   12.971   5.5823   0.0000   0.0000  ?   ?    1.1366   2.6204  ?   ?    12.971   5.5823      ?      ? 
1 1 1  -24   24    1 o   73.379   1.4785   53.397   1.5063   60.248   3.4990   48.218   2.6450   77.436   2.2593   69.322   1.9078 8.114014 2.957010 
1 1 1  -24   24    2 o   80.993   1.3978   65.782   1.5997   68.334   3.3024   63.385   3.1027   82.512   2.0012   79.475   1.9520 3.036949 2.795546 
1 1 1  -24   24    3 o  149.512   1.7700  224.803   3.7414  222.806   7.3605  226.867   7.6093  148.847   2.4725  150.176   2.5335 -1.329361 3.540024 
1 1 1  -24   24    4 o   43.266   2.3788   19.016   1.2456   18.595   3.6219   19.237   1.8985   42.767   4.2345   43.764   2.1690 -0.9974556 4.757648 
1 1 1  -24   24    5 f   86.511   2.0265   71.264   1.7382   84.612   6.9366   66.801   2.3194   91.368   3.7960   81.654   1.4202 9.713623 4.052945 
1 1 1  -24   24    6 o  110.602   2.1184  128.780   2.7620  107.569   7.9042  140.172   4.2455  102.992   3.8373  118.212   1.7957 -15.22031 4.236707 
1 1 1  -24   24    7 o   87.232   2.0359   76.182   1.8115   77.900   6.6816   75.544   2.4852   87.637   3.8121   86.828   1.4311 0.8082199 4.071888 
1 1 1  -24   24    8 o   12.159   3.2966   1.0071   0.6573   1.6343   2.2026   0.7404   0.9370   14.592   5.5146   9.7271   3.6137 4.864492 6.593171 
1 1 1  -24   24    9 o   17.070   3.7196   2.5745   0.6892   3.4068   3.2809   2.3531   0.8724   19.132   6.8017   15.007   3.0129 4.125406 7.439126 
1 1 1  -24   24   10 o   65.131   1.8730   38.910   1.2877   52.344   4.9398   34.173   1.7418   71.878   3.4362   58.385   1.4917 13.49229 3.746041 
1 1 1  -24   24   11 o   31.744   2.1102   9.0475   0.7841   13.824   2.7126   7.1055   1.1028   36.897   3.6758   26.591   2.0737 10.30632 4.220434 
1 1 1  -24   24   12 o   14.987   2.9746   2.2377   0.5997   2.8355   1.7172   1.9169   0.9216   16.480   4.8741   13.495   3.4111 2.985812 5.949115 
1 1 1  -24   24   13 o   55.506   1.2866   30.710   0.9996   33.666   2.2333   28.315   1.8094   57.893   1.9288   53.119   1.7032 4.774208 2.573172 
1 1 1  -24   24   14 o   45.807   1.4159   21.538   0.8602   18.847   2.0644   23.461   1.4746   43.251   2.3865   48.362   1.5245 -5.111553 2.831879 
1 1 1  -24   24   15 o   49.075   1.4971   23.531   0.9589   27.381   2.6051   21.289   1.5176   52.097   2.5002   46.052   1.6477 6.045532 2.994280 
1 1 1  -24   24   16 o   60.122   1.4918   36.643   1.2540   32.766   2.6235   40.194   2.4023   57.016   2.3006   63.228   1.8997 -6.211994 2.983588 
1 1 1  -24   24   17 o   35.063   1.6882   12.766   0.8013   9.7751   1.7295   15.348   1.4930   31.068   2.7835   39.059   1.9112 -7.991282 3.376482 
1 1 1  -24   24   18 o   52.109   1.6274   27.641   1.1569   25.922   2.6726   28.954   2.0398   50.589   2.6415   53.630   1.9017 -3.041283 3.254896 
1 1 1  -24   24   19 o   16.626   3.2614   2.8739   0.7652   3.7571   1.9139   2.2856   1.2749   18.592   5.0266   14.660   4.1568 3.932036 6.522709 
1 1 1  -24   24   20 o   12.185   3.0747   1.1874   0.7196   0.1690   1.5084   2.1166   1.3763   10.162   4.2990   14.207   4.3971 -4.044538 6.149426 
1 1 1  -24   24   21 o   43.837   1.5727   19.394   0.9520   19.965   2.1965   18.957   1.6804   44.340   2.4769   43.335   1.9388 1.005169 3.145466 
1 1 1  -24   24   22 o   15.265   3.5530   2.1119   0.8965   4.2609   2.2794   0.7188   1.4776   19.507   5.5669   11.024   4.4163 8.483520 7.105916 
1 1 1  -24   24   23 o   19.262   3.4704   4.0916   0.9403   4.5988   2.0828   3.6741   1.7142   20.284   5.1285   18.241   4.6769 2.042858 6.940773 
1 1 1  -24   24   24 o   14.912   3.5381   2.3301   0.8807   2.2149   1.7848   2.4422   1.7388   14.672   5.0359   15.152   4.9712 -0.4797602 7.076198 
1 1 1  -24   24   25 o   46.243   1.9273   21.751   1.2395   23.962   2.8447   20.045   2.1965   48.201   2.9508   44.284   2.4800 3.917210 3.854570 
1 1 1  -24   24   26 o   23.197   2.7479   5.9387   0.8056   5.1057   1.9876   6.5065   1.3548   21.258   4.7898   25.136   2.6948 -3.878740 5.495811 
1 1 1  -24   24   27 o   12.314   3.6141   0.7258   1.0420   1.5053   2.1903   0.0184   1.9876   13.626   5.4051   11.002   4.7992 2.624672 7.228262 
1 1 1  -24   24   28 o   61.864   1.8865   39.017   1.6208   44.919   3.7724   34.572   2.8416   65.750   2.8688   57.978   2.4506 7.771938 3.772963 
1 1 1  -24   24   29 o   16.487   3.8458   3.1689   1.0406   3.1519   2.0920   3.1857   2.0705   16.452   5.4529   16.523   5.4248 -0.7078362E-01 7.691689 
1 1 1  -24   24   30 o   10.959   3.3419  -0.8083   1.0461  -3.2563   1.9630   1.9845   2.2395   7.7428   3.7879   14.174   5.5067 -6.431642 6.683728 
1 1 1  -24   24   31 o   12.979   2.6661  -0.5333   0.7297   5.3699   1.9722  -3.9997   1.1581   21.232   4.7624   4.7265   2.3985 16.50570 5.332280 
1 1 1  -24   24   32 o   17.532   3.4051   3.0616   0.9898   0.1413   1.6189   7.6554   2.5467   9.9798   4.3424   25.085   5.2461 -15.10480 6.810144 
1 1 1  -24   24   33 o   10.363   3.3807  -2.2285   1.1860  -5.2009   2.1074   1.5974   2.7126   7.0099   3.5050   13.717   5.7820 -6.707011 6.761401 
1 1 1  -24   24   34 o   19.651   6.5346   0.0000   0.0000  ?   ?    5.6248   3.0044  ?   ?    19.651   6.5346      ?      ? 
1 1 1  -24   25    1 o  103.121   1.4879  106.826   2.1675   99.410   4.2639  114.493   4.4083   99.472   2.1433  106.770   2.0644 -7.298035 2.975809 
1 1 1  -24   25    2 o   65.955   1.3606   43.709   1.2672   41.106   2.5405   46.298   2.5283   63.987   1.9852   67.924   1.8611 -3.936947 2.721165 
1 1 1  -24   25    3 o   84.449   1.3438   71.812   1.5947   67.427   3.3270   75.848   3.0628   81.943   2.0300   86.954   1.7611 -5.010765 2.687510 
1 1 1  -24   25    4 o   63.609   1.8387   40.084   1.1741   42.172   4.4544   39.337   1.5944   64.550   3.4504   62.667   1.2721 1.882328 3.677384 
1 1 1  -24   25    5 o   83.271   1.9019   71.987   1.7598   64.460   5.5910   75.445   2.5682   79.782   3.5040   86.761   1.4800 -6.979141 3.803709 
1 1 1  -24   25    6 o   39.711   1.8829   16.349   0.7753   14.853   2.7003   16.951   1.0875   38.289   3.5262   41.134   1.3219 -2.845161 3.765840 
1 1 1  -24   25    7 o   30.663   3.3633   10.735   0.7802   8.2483   3.5697   11.431   0.9984   27.556   6.5621   33.770   1.4783 -6.213600 6.726568 
1 1 1  -24   25    8 o   39.095   2.1936   14.972   0.8233   16.447   3.3300   14.488   1.0936   40.171   4.1448   38.019   1.4383 2.152489 4.387296 
1 1 1  -24   25    9 o   63.649   1.9532   38.715   1.2093   45.502   4.9183   36.501   1.6036   66.943   3.6735   60.356   1.3284 6.587040 3.906307 
1 1 1  -24   25   10 o   48.129   2.0028   22.358   0.9612   25.633   3.7693   21.237   1.2902   50.226   3.7524   46.032   1.4015 4.194511 4.005543 
1 1 1  -24   25   11 o   49.687   2.2328   21.979   1.0496   31.580   4.6602   19.188   1.3548   55.632   4.1885   43.743   1.5485 11.88869 4.465567 
1 1 1  -24   25   12 o   44.620   1.5516   20.334   0.9328   18.245   2.1842   21.891   1.6282   42.540   2.5672   46.700   1.7432 -4.159779 3.103120 
1 1 1  -24   25   13 o   30.792   2.0839   9.6949   0.7193   9.3204   2.3101   9.8642   1.0445   30.234   3.8204   31.349   1.6659 -1.114595 4.167813 
1 1 1  -24   25   14 o   29.159   1.7285   8.6564   0.7031   7.3021   1.4408   9.9471   1.3732   26.886   2.6794   31.433   2.1843 -4.547047 3.456984 
1 1 1  -24   25   15 o   18.022   2.8089   3.3873   0.6893   4.3162   1.5852   2.6726   1.2196   20.186   4.0692   15.859   3.8731 4.326565 5.617756 
1 1 1  -24   25   16 o   68.512   1.3891   47.305   1.3101   46.719   3.0106   47.757   2.3194   68.078   2.2111   68.946   1.6820 -0.8683777 2.778155 
1 1 1  -24   25   17 o   19.106   2.8427   3.7781   0.7050   4.0704   1.8647   3.6004   1.1336   19.393   4.8221   18.819   3.0118 0.5737591 5.685416 
1 1 1  -24   25   18 o   15.103   3.1008   2.3981   0.7278   1.3148   1.8616   3.0935   1.1950   13.149   5.0403   17.057   3.6133 -3.908492 6.201655 
1 1 1  -24   25   19 o   39.019   1.8723   15.165   0.9782   17.090   2.5006   13.928   1.6067   40.912   3.0561   37.126   2.1638 3.786205 3.744539 
1 1 1  -24   25   20 f   25.976   2.5846   6.5621   0.8990   9.8488   2.3992   4.5926   1.4377   30.818   3.8926   21.134   3.4014 9.683952 5.169284 
1 1 1  -24   25   21 o   31.255   1.9634   9.9844   0.8671   10.454   1.7326   9.5140   1.7357   32.008   2.7065   30.503   2.8451 1.504969 3.926810 
1 1 1  -24   25   22 o   45.834   1.7348   21.248   1.1031   22.496   2.5283   20.281   1.9569   46.941   2.6930   44.727   2.1876 2.214409 3.469541 
1 1 1  -24   25   23 o   16.843   3.6626   3.0789   0.9321   2.9000   2.4084   3.1918   1.5206   16.660   5.8370   17.025   4.4257 -0.3644199 7.325161 
1 1 1  -24   25   24 o   11.012   3.1173   0.4930   0.7681   1.6435   1.6742  -0.4823   1.4193   13.252   4.8440   8.7716   3.9252 4.480458 6.234678 
1 1 1  -24   25   25 o   44.393   2.0849   20.270   1.2812   21.261   2.9460   19.507   2.2671   45.187   3.2598   43.599   2.6000 1.588791 4.169703 
1 1 1  -24   25   26 o   12.237   3.4420   1.0747   0.8943   1.3332   1.6404   0.7649   1.9661   12.418   4.7397   12.056   4.9925 0.3617420 6.884047 
1 1 1  -24   25   27 o   39.907   2.3880   16.518   1.3270   20.398   3.0689   13.563   2.3378   43.890   3.4961   35.923   3.2539 7.967445 4.776046 
1 1 1  -24   25   28 o   25.728   3.0976   7.2989   1.1011   6.5188   2.0890   8.1684   2.3286   24.066   4.5067   27.389   4.2509 -3.322926 6.195171 
1 1 1  -24   25   29 o   29.885   2.6897   9.6839   1.1366   9.8857   2.2794   9.4833   2.2671   30.215   3.7720   29.555   3.8354 0.6596928 5.379488 
1 1 1  -24   25   30 o   14.241   3.8312   2.0935   1.0403   2.1535   2.5498   2.0521   1.7572   14.706   5.8323   13.776   4.9696 0.9301672 7.662403 
1 1 1  -24   25   31 o   30.217   2.8287   10.128   1.2038   9.3819   2.2518   10.985   2.5866   29.128   3.8653   31.307   4.1311 -2.178854 5.657464 
1 1 1  -24   25   32 o   32.537   2.9615   11.918   1.3518   10.568   2.4637   13.560   2.9952   30.665   4.0172   34.408   4.3525 -3.743017 5.922968 
1 1 1  -24   25   33 o   7.6348   3.7601   0.0000   0.0000  ?   ?   -3.6372   2.0521  ?   ?    7.6348   3.7601      ?      ? 
1 1 1  -24   26    1 o   84.939   1.4040   72.685   1.6776   68.100   3.4744   76.966   3.2440   82.317   2.1104   87.562   1.8524 -5.244453 2.808065 
1 1 1  -24   26    2 o   64.631   1.3895   42.078   1.2646   38.517   2.5682   45.533   2.4914   61.913   2.0740   67.350   1.8496 -5.436428 2.778951 
1 1 1  -24   26    3 o   57.180   2.0795   33.842   1.3989   30.585   4.1257   35.512   2.1166   54.872   3.7594   59.487   1.7790 -4.615078 4.159077 
1 1 1  -24   26    4 o   70.396   2.0442   48.595   1.4348   53.146   5.5480   47.008   1.9354   72.306   3.8365   68.485   1.4130 3.820755 4.088405 
1 1 1  -24   26    5 o   18.354   3.6659   2.7233   0.5890   4.9398   3.3946   2.2579   0.7127   21.729   6.9351   14.979   2.3791 6.750466 7.331813 
1 1 1  -24   26    6 o   40.016   2.5087   16.159   0.8521   16.389   3.8584   16.094   1.0936   39.957   4.8283   40.075   1.3645 -0.1184464 5.017365 
1 1 1  -24   26    7 o   40.983   2.2650   15.191   0.7331   20.300   3.8922   14.005   0.9032   44.573   4.3662   37.392   1.2077 7.180225 4.530098 
1 1 1  -24   26    8 o   21.537   3.0163   4.6398   0.6078   5.2009   2.5436   4.4636   0.7987   21.989   5.7276   21.084   1.8941 0.9050121 6.032636 
1 1 1  -24   26    9 o   23.585   3.8579   5.7371   0.7389   5.7047   3.9414   5.7446   0.9093   23.253   7.4780   23.918   1.9009 -0.6652412 7.715829 
1 1 1  -24   26   10 o   27.802   3.5304   7.8577   0.7940   8.5739   3.7878   7.6677   1.0045   27.968   6.8229   27.635   1.8175 0.3327007 7.060785 
1 1 1  -24   26   11 o   49.159   1.9986   24.588   1.0954   23.971   3.5604   24.862   1.5821   48.537   3.6677   49.780   1.5891 -1.242466 3.997180 
1 1 1  -24   26   12 o   59.763   1.4693   35.682   1.1571   37.082   2.9860   34.797   1.8893   60.642   2.4620   58.884   1.6042 1.757912 2.938516 
1 1 1  -24   26   13 o   18.814   2.8449   3.5122   0.6796   4.9981   1.9139   2.6941   1.0537   21.645   4.5636   15.983   3.3983 5.662162 5.689864 
1 1 1  -24   26   14 o   30.673   2.2398   9.3826   0.8382   10.113   2.4822   9.0102   1.2657   31.430   3.9487   29.915   2.1154 1.515045 4.479639 
1 1 1  -24   26   15 o   60.113   1.4867   36.582   1.2250   35.119   2.8201   37.706   2.1658   58.981   2.3907   61.246   1.7681 -2.264523 2.973463 
1 1 1  -24   26   16 o   55.922   1.6264   31.745   1.2004   30.772   3.0167   32.388   1.9937   55.094   2.7378   56.750   1.7566 -1.655346 3.252832 
1 1 1  -24   26   17 f   43.217   1.4942   18.789   0.8627   19.120   2.1504   18.567   1.4408   43.464   2.4738   42.970   1.6765 0.4937248 2.988333 
1 1 1  -24   26   18 o   10.615   2.8931   0.5985   0.6133   1.6804   1.5176  -0.1352   1.0291   13.265   4.6347   7.9650   3.4639 5.300306 5.786127 
1 1 1  -24   26   19 o   26.991   2.4228   6.8462   0.8210   10.153   2.5252   5.2531   1.2165   31.258   4.0393   22.725   2.6766 8.532530 4.845607 
1 1 1  -24   26   20 o   36.846   1.9552   13.535   0.9588   15.557   2.4945   12.273   1.5575   38.897   3.2065   34.794   2.2382 4.103046 3.910371 
1 1 1  -24   26   21 o   22.091   2.6195   5.0177   0.7868   6.3314   1.8708   4.0643   1.3578   24.663   3.7928   19.518   3.6142 5.144930 5.239009 
1 1 1  -24   26   22 o   11.840   3.4588   0.6041   0.9043   1.3087   2.2118   0.1167   1.5299   13.618   5.4222   10.061   4.2955 3.557054 6.917542 
1 1 1  -24   26   23 o   38.232   1.9180   14.529   1.0076   18.994   2.4699   11.452   1.7019   42.986   2.8729   33.477   2.5418 9.508751 3.835935 
1 1 1  -24   26   24 o   26.000   2.9412   7.4945   0.9980   5.8491   2.2118   8.8474   1.8186   22.776   4.9921   29.223   3.1116 -6.447115 5.882411 
1 1 1  -24   26   25 o   18.267   3.9152   3.8315   1.1577   2.4177   2.6511   4.9275   2.0552   15.777   6.0244   20.757   5.0021 -4.980047 7.830342 
1 1 1  -24   26   26 o   15.690   3.1429   2.4822   0.8476   0.3410   1.5852   4.9428   1.8217   10.434   4.4101   20.946   4.4791 -10.51239 6.285802 
1 1 1  -24   26   27 o   15.351   3.9773   2.4013   1.1575   1.5729   2.5068   3.1119   2.1504   14.162   5.7195   16.540   5.5284 -2.377666 7.954633 
1 1 1  -24   26   28 o   52.913   1.8263   29.028   1.3663   28.468   2.7433   29.583   2.7218   52.379   2.6187   53.448   2.5462 -1.068977 3.652507 
1 1 1  -24   26   29 o   18.360   3.7996   4.0790   1.0443   3.8154   1.9569   4.3807   2.2395   17.826   5.1812   18.895   5.5591 -1.069643 7.599194 
1 1 1  -24   26   30 o   16.538   4.1691   3.3736   1.2369   3.0106   2.5928   3.7048   2.3654   15.921   5.9921   17.156   5.7983 -1.234393 8.338164 
1 1 1  -24   26   31 o   26.435   3.6651   8.3823   1.3429   7.0379   2.6112   9.8058   2.7648   23.736   5.5870   29.134   4.7450 -5.398048 7.330099 
1 1 1  -24   26   32 o   12.239   3.5422   1.0538   1.0209   1.9814   1.8678  -0.0645   2.2518   13.457   5.0805   11.020   4.9375 2.436762 7.084471 
1 1 1  -24   26   33 o   12.811   5.5045   0.0000   0.0000  ?   ?    1.1643   2.5405  ?   ?    12.811   5.5045      ?      ? 
1 1 1  -24   27    1 o   84.902   1.3841   72.357   1.6600   67.163   3.2348   77.832   3.4099   81.770   1.9780   88.034   1.9367 -6.263535 2.768271 
1 1 1  -24   27    2 o   43.611   1.4318   19.200   0.8578   18.432   1.9630   19.796   1.5237   42.804   2.2930   44.418   1.7152 -1.614033 2.863539 
1 1 1  -24   27    3 o   78.459   1.8607   61.405   1.4573   63.431   5.5327   60.681   1.9784   79.092   3.4976   77.826   1.2710 1.265442 3.721411 
1 1 1  -24   27    4 o   42.990   2.2579   17.813   0.8374   20.373   3.8646   17.105   1.0691   44.661   4.3266   41.318   1.2937 3.342247 4.515861 
1 1 1  -24   27    5 o   73.754   1.8579   56.066   1.4511   51.938   4.9551   57.775   2.0521   71.577   3.4614   75.930   1.3513 -4.353226 3.715816 
1 1 1  -24   27    6 o   25.002   2.5151   5.0440   0.6241   9.6952   2.8170   3.7202   0.8018   30.765   4.5783   19.239   2.0837 11.52580 5.030151 
1 1 1  -24   27    7 o   58.952   1.8865   34.621   1.1641   36.038   4.1841   34.075   1.6128   59.597   3.5103   58.307   1.3830 1.289600 3.772924 
1 1 1  -24   27    8 o   81.045   2.1023   66.886   1.6342   65.394   6.3836   67.400   2.1965   80.084   3.9855   82.006   1.3392 -1.922005 4.204530 
1 1 1  -24   27    9 o   62.657   2.0894   38.316   1.2554   42.624   5.1026   36.910   1.6650   64.635   3.9472   60.679   1.3720 3.956039 4.178848 
1 1 1  -24   27   10 o   37.123   2.2692   13.546   0.7937   14.856   3.2747   13.127   1.0476   38.066   4.3014   36.179   1.4477 1.887104 4.538496 
1 1 1  -24   27   11 o   52.571   2.0513   25.772   0.9492   32.308   4.3991   23.974   1.2104   56.233   3.9115   48.910   1.2373 7.322983 4.102537 
1 1 1  -24   27   12 o   32.955   1.5587   10.891   0.6820   11.170   1.7265   10.709   1.1274   33.256   2.5957   32.653   1.7264 0.6034508 3.117370 
1 1 1  -24   27   13 o   42.341   1.4181   17.564   0.7954   20.389   2.0982   15.839   1.2810   44.963   2.3332   39.718   1.6127 5.245361 2.836281 
1 1 1  -24   27   14 o   41.459   1.6606   16.984   0.8380   18.552   2.5037   16.196   1.2595   42.759   2.9276   40.159   1.5682 2.600014 3.321172 
1 1 1  -24   27   15 o   69.832   1.3409   47.523   1.2099   55.717   3.3546   42.900   1.8924   74.293   2.2577   65.371   1.4474 8.921478 2.681816 
1 1 1  -24   27   16 o   12.870   2.9939   1.5433   0.6413   0.5161   1.8555   2.0859   0.9800   11.739   4.8551   14.000   3.5045 -2.260962 5.987780 
1 1 1  -24   27   17 o   21.214   2.7754   4.6681   0.6967   4.9705   2.0797   4.5158   1.0476   21.321   4.9652   21.106   2.4816 0.2149792 5.550828 
1 1 1  -24   27   18 o   9.3431   2.7327  -0.2220   0.6510  -1.4961   1.2534   1.1551   1.3548   6.9724   3.3133   11.714   4.3466 -4.741272 5.465394 
1 1 1  -24   27   19 o   16.477   2.8642   2.9265   0.6608   3.3270   1.4254   2.5805   1.2319   17.507   4.1324   15.447   3.9672 2.060281 5.728446 
1 1 1  -24   27   20 o   9.2935   2.9118  -0.1627   0.6533  -0.1321   1.9476  -0.1782   0.9830   10.914   4.7560   7.6729   3.3609 3.241156 5.823648 
1 1 1  -24   27   21 o   40.777   1.6958   16.951   0.9632   16.589   2.1228   17.252   1.7633   40.305   2.6333   41.250   2.1374 -0.9441986 3.391588 
1 1 1  -24   27   22 o   30.971   2.0094   9.7390   0.8695   12.190   1.9446   7.7568   1.5729   34.461   2.8214   27.480   2.8618 6.981421 4.018744 
1 1 1  -24   27   23 o   60.007   1.7235   36.497   1.4499   40.768   3.2225   33.002   2.6358   63.113   2.5530   56.900   2.3161 6.212864 3.447048 
1 1 1  -24   27   24 o   14.630   3.0508   1.4664   0.8483   5.1057   2.0029  -1.2073   1.4715   21.252   4.8220   8.0088   3.7387 13.24322 6.101573 
1 1 1  -24   27   25 o   23.856   3.2802   6.5441   1.0439   4.8507   2.3378   7.9104   1.8862   20.295   5.5861   27.417   3.4399 -7.121483 6.560302 
1 1 1  -24   27   26 o   44.939   2.0547   20.931   1.2872   21.906   2.8877   20.146   2.3224   45.722   3.1579   44.157   2.6298 1.564888 4.109478 
1 1 1  -24   27   27 o   19.666   3.8985   4.6527   1.1822   3.1304   2.5559   5.9627   2.1995   16.657   5.9951   22.676   4.9852 -6.018690 7.797032 
1 1 1  -24   27   28 o   25.439   3.1878   7.3129   1.1216   8.0363   2.3194   6.6355   2.1719   26.916   4.3086   23.963   4.6993 2.952719 6.375541 
1 1 1  -24   27   29 o   26.552   2.9195   7.7670   1.0559   5.9597   1.8801   10.082   2.4084   22.852   4.2721   30.253   3.9805 -7.401892 5.839063 
1 1 1  -24   27   30 o   10.939   3.3430   0.2616   0.9594   1.0260   1.9661  -0.4669   1.8739   12.056   4.9926   9.8214   4.4471 2.234867 6.686012 
1 1 1  -24   27   31 o   19.934   4.3731   5.3715   1.3596   5.3637   2.7740   5.3791   2.6665   19.855   6.2623   20.012   6.1057 -0.1576862 8.746189 
1 1 1  -24   27   32 o   38.859   2.7987   17.091   1.5152   18.297   2.8600   15.732   3.2225   40.796   3.5053   36.922   4.3639 3.874020 5.597398 
1 1 1  -24   28    1 o   42.814   1.4308   18.870   0.8313   15.308   1.8340   21.823   1.5206   38.990   2.3519   46.638   1.6303 -7.647793 2.861635 
1 1 1  -24   28    2 o   85.521   2.1580   72.870   1.9993   76.742   6.9059   71.292   2.8140   86.752   3.9802   84.289   1.6692 2.463783 4.316058 
1 1 1  -24   28    3 o   38.545   2.1118   14.472   0.7159   16.076   3.2072   14.011   0.9216   39.694   4.0398   37.397   1.2322 2.297646 4.223584 
1 1 1  -24   28    4 o   27.685   2.7925   7.4249   0.6055   8.8689   2.9983   7.0595   0.7588   28.834   5.3989   26.536   1.4297 2.298470 5.585031 
1 1 1  -24   28    5 o   53.099   1.9581   26.978   0.8984   31.313   4.1595   25.783   1.1459   55.463   3.7498   50.736   1.1292 4.726948 3.916128 
1 1 1  -24   28    6 o   52.737   2.0332   28.462   0.9532   27.448   4.0427   28.775   1.2472   51.879   3.8963   53.595   1.1636 -1.716419 4.066362 
1 1 1  -24   28    7 o   66.342   2.0818   40.905   1.2648   51.990   5.6310   37.693   1.6312   71.361   3.9454   61.322   1.3301 10.03916 4.163560 
1 1 1  -24   28    8 o   45.280   2.1824   21.040   0.8443   20.281   3.7386   21.261   1.0906   44.495   4.2012   46.065   1.1837 -1.570797 4.364788 
1 1 1  -24   28    9 o   49.903   2.0634   23.596   0.9615   28.554   4.1288   22.091   1.2534   52.866   3.9050   46.941   1.3350 5.924320 4.126873 
1 1 1  -24   28   10 o   66.951   2.1231   42.692   1.3381   51.133   5.6740   40.086   1.7510   70.678   4.0140   63.225   1.3848 7.452488 4.246139 
1 1 1  -24   28   11 o   28.069   3.7747   7.8585   0.7572   9.2467   4.2455   7.5571   0.9216   28.707   7.3601   27.431   1.6798 1.276197 7.549344 
1 1 1  -24   28   12 o   13.441   3.0094   1.7114   0.5875   0.7188   2.1320   2.0890   0.8110   12.791   5.2346   14.091   2.9706 -1.299400 6.018803 
1 1 1  -24   28   13 o   47.444   1.6505   22.772   0.9655   22.573   2.7433   22.880   1.4899   47.158   2.9086   47.730   1.5608 -0.5721207 3.300923 
1 1 1  -24   28   14 o   18.058   2.5406   3.3954   0.5850   3.4376   1.5575   3.3700   0.9370   17.872   4.3845   18.244   2.5678 -0.3720627 5.081114 
1 1 1  -24   28   15 o   59.895   1.4778   36.579   1.1649   34.379   2.9123   38.047   1.9415   58.264   2.4992   61.526   1.5778 -3.262291 2.955565 
1 1 1  -24   28   16 f   26.770   2.0553   7.3270   0.7253   7.1823   1.8309   7.4219   1.2012   26.446   3.4616   27.094   2.2166 -0.6481037 4.110516 
1 1 1  -24   28   17 o   33.536   2.1723   10.927   0.9090   13.646   2.7126   9.5570   1.3670   36.339   3.7323   30.733   2.2241 5.606379 4.344697 
1 1 1  -24   28   18 o   17.813   3.2472   2.9657   0.8232   6.5833   2.3439   1.0076   1.2687   24.482   4.9601   11.143   4.1921 13.33897 6.494322 
1 1 1  -24   28   19 o   32.002   1.9901   10.430   0.8862   10.856   1.9999   10.092   1.5913   32.519   3.0750   31.485   2.5271 1.033592 3.980130 
1 1 1  -24   28   20 o   43.211   1.8969   19.509   1.1088   16.128   2.4791   22.244   2.0060   39.580   3.1318   46.842   2.1413 -7.262074 3.793820 
1 1 1  -24   28   21 o   37.508   2.0378   14.010   1.0403   17.504   2.6173   11.704   1.7265   41.162   3.1793   33.853   2.5499 7.309246 4.075557 
1 1 1  -24   28   22 o   27.455   2.2467   7.6849   0.8557   10.245   1.9569   5.6955   1.5206   31.475   3.1086   23.434   3.2446 8.041851 4.493364 
1 1 1  -24   28   23 f   23.977   3.0946   5.8746   0.9793   9.3512   2.6204   3.8001   1.5636   29.456   4.4481   18.498   4.3037 10.95797 6.189265 
1 1 1  -24   28   24 o   37.744   2.1245   14.470   1.1084   17.968   2.6511   11.956   1.9046   41.482   3.1955   34.006   2.8005 7.476711 4.248990 
1 1 1  -24   28   25 o   20.717   3.4531   5.1082   1.0673   2.5835   2.4637   7.0379   1.8831   15.718   5.8558   25.715   3.6615 -9.997477 6.906274 
1 1 1  -24   28   26 o   16.911   3.7368   3.2930   0.9999   3.7663   1.9876   2.8140   2.0122   17.975   5.2207   15.846   5.3478 2.129591 7.473588 
1 1 1  -24   28   27 o   26.954   2.9847   7.9830   1.1355   8.5371   2.3869   7.4803   2.1658   27.801   4.2929   26.106   4.1480 1.695442 5.969496 
1 1 1  -24   28   28 o   12.614   3.7994   0.7928   1.1850   0.3686   2.2211   1.2780   2.5405   11.743   5.0975   13.486   5.6355 -1.743409 7.598897 
1 1 1  -24   28   29 o   27.641   3.0967   8.6720   1.2027   8.4081   2.2456   8.9764   2.5897   27.396   4.0985   27.885   4.6435 -0.4893780 6.193472 
1 1 1  -24   28   30 o   14.418   3.9381   2.0482   1.2010   0.7373   2.6235   3.1549   2.2149   12.748   5.5371   16.087   5.6013 -3.338481 7.876173 
1 1 1  -24   28   31 o   12.257   3.6966   0.7783   1.1556  -0.2335   2.2794   1.8186   2.3439   10.891   4.9196   13.623   5.5187 -2.731571 7.393139 
1 1 1  -24   28   32 o   21.605   5.9347   0.0000   0.0000  ?   ?    6.3283   2.6419  ?   ?    21.605   5.9347      ?      ? 
1 1 1  -24   29    1 o   42.358   1.3331   17.812   0.7695   19.440   1.8739   16.678   1.3056   43.951   2.1318   40.765   1.6014 3.185326 2.666284 
1 1 1  -24   29    2 o   23.747   3.5972   6.4432   0.6274   4.8230   3.4898   6.7983   0.7649   21.460   7.0427   26.035   1.4691 -4.574610 7.194324 
1 1 1  -24   29    3 o   72.464   1.9604   49.535   1.2899   60.214   5.7262   46.430   1.6650   76.859   3.7252   68.069   1.2230 8.789772 3.920793 
1 1 1  -24   29    4 o   48.089   2.1479   22.158   0.7873   25.611   4.1656   21.353   0.9708   50.004   4.1653   46.174   1.0512 3.830048 4.295878 
1 1 1  -24   29    5 o   47.285   2.2968   20.778   0.8489   26.140   4.4759   19.523   1.0476   50.431   4.4377   44.140   1.1866 6.290062 4.593597 
1 1 1  -24   29    6 o   17.442   3.3308   3.3221   0.5286   0.6482   3.3761   3.8185   0.6267   15.379   6.4650   19.505   1.6065 -4.126435 6.661584 
1 1 1  -24   29    7 o   43.474   2.2345   21.206   0.8325   15.615   3.3669   23.043   1.1059   38.991   4.3176   47.957   1.1530 -8.966232 4.468904 
1 1 1  -24   29    8 o   46.674   2.4297   21.553   0.8308   23.184   4.4820   21.181   1.0199   47.368   4.7311   45.981   1.1090 1.386448 4.859373 
1 1 1  -24   29    9 o   62.461   2.1430   36.090   1.1686   46.446   5.5019   33.297   1.4838   67.291   4.0882   57.630   1.2873 9.660954 4.286042 
1 1 1  -24   29   10 o   19.431   3.7330   3.5978   0.5723   3.8891   3.7355   3.5451   0.6758   20.084   7.2459   18.779   1.7994 1.304594 7.465951 
1 1 1  -24   29   11 o   31.977   1.6166   9.9215   0.6321   11.655   1.9169   9.0685   0.9431   33.905   2.8269   30.050   1.5692 3.855299 3.233243 
1 1 1  -24   29   12 o   61.847   1.3709   38.789   1.0680   37.509   2.9123   39.530   1.6865   60.924   2.3901   62.769   1.3434 -1.844463 2.741755 
1 1 1  -24   29   13 o   20.035   2.6969   4.5541   0.5846   3.2963   1.8678   5.1272   0.8509   17.503   5.0536   22.566   1.8855 -5.062054 5.393858 
1 1 1  -24   29   14 o   52.121   1.5617   27.613   1.0538   26.739   2.7433   28.158   1.7111   51.324   2.6725   52.918   1.6167 -1.594051 3.123482 
1 1 1  -24   29   15 o   43.837   1.6861   18.213   0.8709   23.353   2.8539   15.956   1.2534   47.842   2.9826   39.832   1.5733 8.009266 3.372149 
1 1 1  -24   29   16 f   13.530   3.2006   1.7622   0.6569   2.1780   1.8985   1.5421   1.0045   14.876   5.1852   12.185   3.7537 2.690475 6.401246 
1 1 1  -24   29   17 o   41.820   1.5733   17.048   0.8879   21.949   2.2979   13.962   1.4469   46.465   2.4727   37.175   1.9461 9.290134 3.146643 
1 1 1  -24   29   18 o   22.585   3.1509   5.2265   0.8763   6.5096   2.5682   4.5619   1.3302   24.105   5.4538   21.065   3.1574 3.040684 6.301780 
1 1 1  -24   29   19 f   27.758   2.4511   7.8766   0.8579   8.3835   2.3962   7.5940   1.3363   28.202   4.2482   27.313   2.4463 0.8885021 4.902196 
1 1 1  -24   29   20 o   18.230   3.2674   3.6429   0.8307   4.1441   1.9077   3.2563   1.4715   19.250   4.9328   17.211   4.2861 2.038885 6.534756 
1 1 1  -24   29   21 o   35.364   2.0809   13.180   0.9567   11.514   2.3716   14.306   1.6036   33.201   3.5715   37.526   2.1366 -4.324631 4.161833 
1 1 1  -24   29   22 o   11.546   3.1311   1.0714   0.7170   0.8755   1.4070   1.2749   1.4623   11.054   4.3487   12.038   4.5060 -0.9838343 6.262197 
1 1 1  -24   29   23 o   50.638   1.8760   26.124   1.3078   28.649   3.0966   24.278   2.2641   52.562   2.9457   48.715   2.3238 3.846642 3.751909 
1 1 1  -24   29   24 o   24.269   2.8343   6.4276   0.9439   5.8767   1.9415   6.9489   1.8371   22.936   4.3890   25.603   3.5876 -2.666458 5.668688 
1 1 1  -24   29   25 o   14.230   3.8600   1.8094   1.0551   2.8754   2.5682   1.0660   1.7910   16.322   5.9961   12.139   4.8625 4.183276 7.719939 
1 1 1  -24   29   26 o   18.323   2.9304   3.4231   0.8644   0.5376   1.4838   7.4496   2.0705   10.434   4.3300   26.211   3.9497 -15.77698 5.860826 
1 1 1  -24   29   27 o   11.966   3.4528   0.9395   0.9175   0.2703   2.3132   1.3793   1.5206   11.829   5.1685   12.103   4.5797 -0.2742863 6.905591 
1 1 1  -24   29   28 o   27.360   2.8010   8.2819   1.0778   8.5524   2.0675   7.9872   2.2518   27.998   3.6921   26.722   4.2133 1.275816 5.602095 
1 1 1  -24   29   29 o   19.303   3.8803   4.6753   1.1156   5.0596   2.0920   4.2363   2.3900   20.359   5.1352   18.247   5.8187 2.112427 7.760619 
1 1 1  -24   29   30 o   12.891   3.8737   1.1418   1.2267   1.7510   2.6358   0.6113   2.2948   13.866   5.7636   11.915   5.1770 1.950160 7.747328 
1 1 1  -24   29   31 o   17.643   4.4602   4.2378   1.4166   4.6848   2.7863   3.7755   2.8815   18.428   6.2930   16.859   6.3225 1.569363 8.920494 
1 1 1  -24   30    1 o   43.264   2.8107   22.066   0.8350   14.878   4.1626   23.869   1.0445   37.714   5.5186   48.814   1.0699 -11.10017 5.621330 
1 1 1  -24   30    2 o   12.734   3.5639   0.9720   0.5007   0.8540   3.4161   0.9923   0.5868   15.669   6.5404   9.7979   2.8336 5.871262 7.127877 
1 1 1  -24   30    3 o   17.742   3.4090   3.0578   0.5210   2.9123   3.0904   3.0874   0.6267   17.955   6.5794   17.529   1.7876 0.4263554 6.817926 
1 1 1  -24   30    4 o   59.332   1.7288   31.220   0.8890   44.135   4.3377   27.891   1.1182   65.898   3.2912   52.767   1.0596 13.13091 3.457558 
1 1 1  -24   30    5 o   57.381   1.8318   26.736   0.8009   45.733   4.7186   22.853   0.9646   66.995   3.5216   47.767   1.0097 19.22751 3.663501 
1 1 1  -24   30    6 o   36.708   2.6553   13.799   0.5934   13.716   3.7908   13.815   0.7035   36.273   5.2254   37.142   0.9470 -0.8693123 5.310557 
1 1 1  -24   30    7 o   60.771   2.1170   37.330   0.9895   37.675   4.9797   37.245   1.2349   60.564   4.1111   60.978   1.0126 -0.4141350 4.233962 
1 1 1  -24   30    8 o   52.366   1.8879   26.241   0.8039   30.483   3.9752   25.166   1.0076   54.609   3.6396   50.123   1.0051 4.486248 3.775877 
1 1 1  -24   30    9 o   13.386   3.7181   1.0548   0.4464   1.7879   3.7386   0.9554   0.5069   17.213   6.9712   9.5589   2.5880 7.654462 7.436110 
1 1 1  -24   30   10 o   51.165   2.1651   25.561   0.8877   28.536   4.3991   24.809   1.1121   52.578   4.1834   49.752   1.1176 2.825745 4.330149 
1 1 1  -24   30   11 o   41.124   1.6207   17.295   0.6978   16.589   2.4422   17.578   0.9769   40.377   3.0243   41.872   1.1665 -1.494549 3.241477 
1 1 1  -24   30   12 o   56.500   1.4305   31.937   0.9392   32.901   2.9430   31.485   1.3793   56.974   2.5827   56.025   1.2310 0.9489822 2.861090 
1 1 1  -24   30   13 o   59.437   1.4078   35.587   1.0942   35.853   2.8355   35.420   1.7818   59.506   2.3825   59.368   1.5006 0.1386185 2.815689 
1 1 1  -24   30   14 o   26.002   1.9693   6.2327   0.6477   9.7382   1.9845   4.5343   0.9615   30.837   3.2178   21.167   2.2713 9.669716 3.938619 
1 1 1  -24   30   15 o   37.074   1.9729   15.006   0.8270   11.339   2.4084   16.924   1.2595   33.130   3.6348   41.018   1.5353 -7.887272 3.945760 
1 1 1  -24   30   16 f   46.470   1.7078   22.156   1.0241   21.043   2.6604   22.853   1.6650   45.337   2.9340   47.604   1.7488 -2.266830 3.415654 
1 1 1  -24   30   17 o   40.955   1.5443   16.682   0.8194   18.352   2.2180   15.704   1.2995   42.432   2.6136   39.478   1.6458 2.954315 3.088609 
1 1 1  -24   30   18 o   23.428   2.2398   5.6944   0.7246   5.2992   1.6097   6.0180   1.3179   22.593   3.5625   24.264   2.7157 -1.671228 4.479542 
1 1 1  -24   30   19 o   36.382   1.9682   13.116   0.9424   15.781   2.5375   11.542   1.4991   39.062   3.2480   33.703   2.2240 5.358486 3.936495 
1 1 1  -24   30   20 o   34.035   2.1460   12.704   0.9068   9.0532   2.2395   15.188   1.5237   29.357   3.8143   38.712   1.9680 -9.355881 4.292054 
1 1 1  -24   30   21 o   34.751   2.2552   12.250   1.0632   14.426   2.6634   10.804   1.7695   37.087   3.5908   32.416   2.7294 4.671139 4.510355 
1 1 1  -24   30   22 o   27.744   2.4152   8.0764   0.9378   9.8488   1.9722   6.4696   1.7879   30.723   3.2097   24.765   3.6098 5.958410 4.830384 
1 1 1  -24   30   23 o   10.301   2.8102  -0.4823   0.7452  -3.0382   1.4531   2.2088   1.5299   6.3586   3.1379   14.244   4.6630 -7.885147 5.620485 
1 1 1  -24   30   24 o   44.351   1.9246   20.540   1.1655   19.074   2.6665   21.679   2.0705   42.692   3.1229   46.009   2.2501 -3.316330 3.849127 
1 1 1  -24   30   25 o   17.929   3.9300   3.7892   1.0938   3.4161   2.7034   4.0427   1.8371   17.205   6.1683   18.653   4.8717 -1.447981 7.860082 
1 1 1  -24   30   26 o   14.483   3.6090   2.3160   0.9214   2.4453   1.7848   2.1780   1.9046   14.727   5.0366   14.240   5.1703 0.4868002 7.218019 
1 1 1  -24   30   27 o   21.673   3.9580   5.9355   1.2525   4.5035   2.8570   7.0533   2.2303   18.719   6.3723   24.627   4.6966 -5.907669 7.916072 
1 1 1  -24   30   28 o   12.850   3.4596   1.3097   0.9743   2.7310   1.7510  -0.4731   2.1965   15.139   4.9887   10.560   4.7947 4.578527 6.919295 
1 1 1  -24   30   29 o   17.839   3.8772   4.0049   1.1373   5.3268   2.1750   2.5559   2.3839   20.712   5.2430   14.966   5.7132 5.746494 7.754358 
1 1 1  -24   30   30 o   17.844   4.3003   4.2575   1.3053   3.8093   2.5743   4.7186   2.6481   17.022   6.0276   18.667   6.1349 -1.644136 8.600517 
1 1 1  -24   30   31 o   24.852   5.8764   0.0000   0.0000  ?   ?    8.2667   2.8785  ?   ?    24.852   5.8764      ?      ? 
1 1 1  -24   31    1 o   14.298   3.3009   1.6982   0.4824   0.9124   3.0966   1.8432   0.5714   15.071   6.2548   13.524   2.1124 1.546291 6.601865 
1 1 1  -24   31    2 o   66.375   1.8169   41.852   1.0882   49.957   4.8384   39.500   1.4039   69.968   3.4576   62.782   1.1181 7.186729 3.633840 
1 1 1  -24   31    3 o   30.772   2.7768   10.465   0.4789   8.9579   3.0443   10.746   0.5683   28.784   5.4854   32.760   0.8674 -3.975679 5.553528 
1 1 1  -24   31    4 f   20.831   3.4657   3.1890   0.3109   6.8997   3.5174   2.8293   0.3410   24.855   6.8568   16.806   1.0145 8.049736 6.931469 
1 1 1  -24   31    5 o   37.747   3.5199   14.894   1.8705   13.099   3.6895   16.739   3.7939   35.359   5.2172   40.135   4.7264 -4.776611 7.039733 
1 1 1  -24   31    6 o   18.226   4.7354   1.8613   1.8116  -1.8555   3.3638   6.1993   3.9260   12.814   5.8490   23.638   7.4489 -10.82429 9.470838 
1 1 1  -24   31    7 o   62.015   3.1007   39.810   2.7161   36.913   5.3238   42.827   5.5450   59.676   4.4606   64.354   4.3081 -4.678875 6.201366 
1 1 1  -24   31    8 o   50.211   3.3711   26.697   2.3292   30.726   4.3930   22.149   4.9582   54.606   4.0224   45.817   5.4109 8.788628 6.742212 
1 1 1  -24   31    9 o   51.896   2.7134   27.735   1.9661   28.087   3.6219   27.316   4.3008   52.394   3.4564   51.399   4.1837 0.9943390 5.426824 
1 1 1  -24   31   10 o   41.916   2.5864   15.173   0.6376   22.724   4.7186   13.993   0.7373   46.463   5.0778   37.370   0.9865 9.092758 5.172741 
1 1 1  -24   31   11 o   39.199   1.2901   14.376   0.5069   17.977   2.0275   13.176   0.6758   42.135   2.4060   36.264   0.9318 5.870567 2.580137 
1 1 1  -24   31   12 o   38.324   1.4437   14.862   0.5984   14.743   2.0337   14.911   0.8479   38.086   2.6698   38.562   1.0994 -0.4760475 2.887320 
1 1 1  -24   31   13 o   22.958   2.6062   4.9595   0.5747   6.8813   2.3685   4.3438   0.7588   25.157   4.8816   20.759   1.8276 4.398542 5.212492 
1 1 1  -24   31   14 o   18.248   2.9677   3.2032   0.5846   4.4698   2.2272   2.7525   0.7926   20.030   5.4257   16.466   2.4067 3.563662 5.935488 
1 1 1  -24   31   15 o   16.890   2.9126   3.0918   0.6601   2.5375   1.8217   3.4068   1.0353   15.526   5.0884   18.253   2.8358 -2.727756 5.825238 
1 1 1  -24   31   16 o   41.781   1.6560   17.934   0.8975   16.838   2.3009   18.635   1.4715   40.572   2.8356   42.989   1.7115 -2.417156 3.312070 
1 1 1  -24   31   17 o   29.101   2.3573   8.9353   0.7717   8.2514   2.4177   9.2559   1.1336   27.940   4.3265   30.262   1.8729 -2.322445 4.714520 
1 1 1  -24   31   18 o   25.774   2.2068   6.6552   0.7603   7.9565   1.9784   5.8429   1.2349   27.635   3.5794   23.913   2.5821 3.721899 4.413575 
1 1 1  -24   31   19 o   13.054   3.2607   1.6229   0.7623   1.0598   1.7695   2.0490   1.3394   12.263   4.8601   13.845   4.3484 -1.582404 6.521425 
1 1 1  -24   31   20 o   46.321   1.6832   20.535   1.0254   29.227   2.8631   15.686   1.5974   53.342   2.6837   39.300   2.0324 14.04203 3.366431 
1 1 1  -24   31   21 o   23.740   2.5785   6.0677   0.8167   5.6218   1.8401   6.4235   1.4684   22.583   4.2305   24.896   2.9491 -2.312717 5.156998 
1 1 1  -24   31   22 o   10.962   3.2118   0.2092   0.8800  -1.2626   1.9784   1.3885   1.5852   9.5027   4.3969   12.421   4.6829 -2.918105 6.423598 
1 1 1  -24   31   23 o   23.917   3.1328   6.4290   1.0106   5.5787   2.2149   7.1424   1.8586   21.897   5.1400   25.937   3.5828 -4.039686 6.265522 
1 1 1  -24   31   24 o   9.2553   2.9995  -1.6192   0.9576  -3.6864   2.0459   0.1997   1.8002   7.7813   3.8239   10.729   4.6223 -2.947918 5.999007 
1 1 1  -24   31   25 o   27.595   2.8364   8.3406   1.0937   8.6323   2.0459   8.0056   2.3501   28.337   3.6101   26.853   4.3759 1.484222 5.672813 
1 1 1  -24   31   26 o   42.184   2.2272   18.880   1.3286   18.506   2.6419   19.258   2.6726   41.753   3.1637   42.616   3.1357 -0.8623543 4.454443 
1 1 1  -24   31   27 o   13.814   3.6700   1.5086   1.1165  -0.8018   2.3009   3.6864   2.1688   10.470   4.8033   17.158   5.5501 -6.688234 7.339992 
1 1 1  -24   31   28 o   22.934   3.7928   6.4902   1.2046   6.6785   2.2641   6.2761   2.5743   23.626   4.9504   22.242   5.7474 1.384371 7.585519 
1 1 1  -24   31   29 o   17.417   3.9610   3.8597   1.1193   2.8416   2.0890   5.0350   2.4115   15.255   5.4269   19.579   5.7713 -4.324889 7.922028 
1 1 1  -24   31   30 o   8.5514   4.0944   0.0000   0.0000  ?   ?   -1.9722   1.9845  ?   ?    8.5514   4.0944      ?      ? 
1 1 1  -24   32    1 o   14.833   3.2492   2.0106   0.3911   0.1720   3.3731   2.2518   0.4424   14.691   6.3282   14.975   1.4771 -0.2831297 6.498327 
1 1 1  -24   32    2 o   45.563   2.3610   21.882   0.6095   20.223   4.1073   22.171   0.7158   44.065   4.6604   47.060   0.7605 -2.994331 4.722061 
1 1 1  -24   32    3 o   22.649   4.7574   5.7034   1.6367   5.3053   3.3976   6.0733   3.1580   21.968   6.9308   23.331   6.5188 -1.363443 9.514802 
1 1 1  -24   32    4 o   18.315   4.9184   2.7698   1.8006   3.9291   3.3393   1.4131   3.9076   19.643   6.8739   16.987   7.0366 2.656219 9.836901 
1 1 1  -24   32    5 o   74.584   2.8723   57.292   2.9841   58.608   6.6693   56.227   5.4006   75.134   4.4383   74.035   3.6473 1.098183 5.744675 
1 1 1  -24   32    6 o   40.593   3.9661   17.539   2.2579   18.106   4.2670   16.902   4.7954   41.481   5.1434   39.706   6.0387 1.774822 7.932195 
1 1 1  -24   32    7 o   55.942   2.9242   31.956   2.2826   37.638   5.2224   27.544   4.0550   60.207   4.3371   51.677   3.9234 8.529091 5.848361 
1 1 1  -24   32    8 o   64.609   2.6003   42.884   2.3728   40.043   4.5742   45.945   4.9306   62.395   3.6655   66.823   3.6893 -4.427658 5.200634 
1 1 1  -24   32    9 o   65.024   3.1046   44.119   2.8515   41.533   5.6801   46.725   5.7262   63.039   4.5052   67.009   4.2727 -3.969635 6.209113 
1 1 1  -24   32   10 o   44.430   3.4924   20.783   2.1873   19.308   4.1195   22.453   4.6633   42.815   4.8109   46.046   5.0638 -3.230850 6.984742 
1 1 1  -24   32   11 o   63.022   2.6298   40.372   3.3147   40.372   3.3147  ?   ?    63.022   2.6298  ?   ?       ?      ? 
1 1 1  -24   32   12 o   19.207   5.7066   4.0827   2.3501   4.0827   2.3501  ?   ?    19.207   5.7066  ?   ?       ?      ? 
1 1 1  -24   32   13 o   35.712   1.3508   12.141   0.4738   14.506   1.9139   11.363   0.6298   37.754   2.5346   33.669   0.9352 4.085358 2.701648 
1 1 1  -24   32   14 f   50.995   1.3814   24.836   0.8015   30.357   2.7187   22.527   1.1366   54.624   2.4886   47.367   1.1998 7.256977 2.762727 
1 1 1  -24   32   15 o   19.366   3.1361   3.9259   0.6346   4.1564   2.4699   3.8461   0.8540   19.255   5.8766   19.476   2.1925 -0.2209225 6.272244 
1 1 1  -24   32   16 o   13.833   3.0396   1.9418   0.5989   2.3040   1.7541   1.7541   0.9093   14.876   4.9931   12.790   3.4678 2.085465 6.079207 
1 1 1  -24   32   17 o   33.033   1.7904   10.450   0.7130   13.461   2.2610   9.0624   1.0414   36.110   3.1307   29.955   1.7383 6.155569 3.580890 
1 1 1  -24   32   18 o   20.310   3.3193   4.4895   0.8158   4.4790   2.5713   4.4943   1.1950   19.716   5.9917   20.903   2.8585 -1.186584 6.638651 
1 1 1  -24   32   19 o   34.831   2.0545   12.041   0.8957   14.334   2.6204   10.850   1.3609   36.991   3.5420   32.672   2.0826 4.318398 4.108913 
1 1 1  -24   32   20 o   11.607   3.3356   0.6586   0.7571   2.1135   2.2548  -0.0768   1.1397   14.828   5.5865   8.3865   3.6462 6.441251 6.671115 
1 1 1  -24   32   21 o   39.657   1.9325   16.252   1.0453   16.232   2.4637   16.266   1.8155   39.441   3.1233   39.873   2.2766 -0.4322701 3.864989 
1 1 1  -24   32   22 o   18.116   3.9461   3.7673   1.0663   4.6602   2.6696   3.1734   1.7756   19.601   6.1356   16.632   4.9641 2.969034 7.892275 
1 1 1  -24   32   23 o   26.420   2.4048   7.2370   0.8814   8.7613   2.0736   6.1102   1.5329   28.705   3.6120   24.135   3.1757 4.569475 4.809521 
1 1 1  -24   32   24 o   25.097   3.4086   7.3785   1.1461   5.9320   2.5436   8.5647   2.0859   21.997   5.7266   28.198   3.6987 -6.200994 6.817240 
1 1 1  -24   32   25 o   16.851   3.3587   3.2902   0.8977   4.8845   1.8094   1.7203   1.7818   20.543   4.5259   13.160   4.9639 7.383275 6.717437 
1 1 1  -24   32   26 o   16.325   3.8636   3.0741   1.0824   4.9275   2.4269   1.5821   1.9538   19.661   5.7878   12.989   5.1198 6.672414 7.727283 
1 1 1  -24   32   27 o   13.567   4.0434   1.3436   1.3203   1.6005   2.8047   1.1151   2.4945   14.085   5.9054   13.049   5.5247 1.035664 8.086818 
1 1 1  -24   32   28 o   18.104   3.6853   4.1203   1.0450   5.4774   2.0613   2.7249   2.1197   21.144   4.9556   15.063   5.4558 6.080982 7.370505 
1 1 1  -24   32   29 o   40.747   2.5634   18.367   1.4768   18.076   2.9645   18.656   2.9430   40.375   3.6712   41.119   3.5786 -0.7439270 5.126800 
1 1 1  -24   33    1 o   28.799   4.7128   9.4383   1.9541   12.076   3.7478   6.5649   4.0827   33.619   5.5739   23.980   7.6007 9.639616 9.425507 
1 1 1  -24   33    2 o   50.281   2.7682   25.915   1.8614   27.285   4.6664   25.006   3.0966   51.084   4.5674   49.479   3.1292 1.604351 5.536479 
1 1 1  -24   33    3 o   29.486   4.6719   9.8154   1.8577   10.491   3.1181   8.8197   4.5957   31.559   4.9401   27.413   7.9311 4.145391 9.343800 
1 1 1  -24   33    4 o   17.074   4.6699   1.1122   1.8548   4.9029   3.5666  -2.9952   3.8646   21.218   7.1198   12.930   6.0448 8.288280 9.339778 
1 1 1  -24   33    5 o   24.349   4.9308   6.3217   2.0280   1.6835   3.8984   11.351   4.2271   17.142   7.0573   31.557   6.8880 -14.41514 9.861550 
1 1 1  -24   33    6 o   19.210   4.7044   3.8507   1.5594   3.6311   3.0351   4.0827   3.2072   18.768   6.5548   19.652   6.7500 -0.8839207 9.408889 
1 1 1  -24   33    7 o   40.829   4.4418   18.314   2.4741   14.276   4.6479   22.911   5.2900   35.509   6.7874   46.150   5.7313 -10.64103 8.883512 
1 1 1  -24   33    8 f   44.070   3.8265   20.873   2.3597   22.957   4.5650   18.644   4.8845   46.617   4.8962   41.522   5.8817 5.094887 7.652988 
1 1 1  -24   33    9 o   24.010   5.6042   6.5640   2.1905   5.2009   3.9537   8.2575   4.9121   21.723   7.4912   26.297   8.3374 -4.573868 11.20849 
1 1 1  -24   33   10 o   51.899   3.3758   28.761   2.4408   23.962   4.9613   33.408   4.8046   47.301   5.2444   56.497   4.2521 -9.195896 6.751601 
1 1 1  -24   33   11 o   12.557   4.9485   1.0998   1.8248   1.0998   1.8248  ?   ?    12.557   4.9485  ?   ?       ?      ? 
1 1 1  -24   33   12 o   13.618   4.7802   1.8063   1.6159   1.8063   1.6159  ?   ?    13.618   4.7802  ?   ?       ?      ? 
1 1 1  -24   33   13 o   21.586   5.6281   5.2623   2.4545   5.2623   2.4545  ?   ?    21.586   5.6281  ?   ?       ?      ? 
1 1 1  -24   33   14 o   15.956   4.9484   2.7587   1.7418   2.7587   1.7418  ?   ?    15.956   4.9484  ?   ?       ?      ? 
1 1 1  -24   33   15 o   15.468   2.6774   2.1356   0.4234   3.8031   1.8063   1.6251   0.5530   18.484   4.8322   12.451   2.3071 6.032736 5.354712 
1 1 1  -24   33   16 o   24.749   2.5666   6.1611   0.5985   7.1946   2.3869   5.8153   0.7987   25.494   4.8560   24.004   1.6637 1.490479 5.133130 
1 1 1  -24   33   17 o   32.316   1.8038   10.628   0.7247   10.884   2.0490   10.488   1.1213   32.421   3.1600   32.212   1.7405 0.2088203 3.607649 
1 1 1  -24   33   18 o   10.281   2.9799   0.5439   0.6470   0.3963   1.7603   0.6298   1.0230   11.062   4.6600   9.5004   3.7154 1.561118 5.959857 
1 1 1  -24   33   19 o   22.889   3.0479   5.5381   0.8235   6.4235   2.5098   5.1057   1.2257   23.534   5.4376   22.243   2.7553 1.290499 6.095776 
1 1 1  -24   33   20 o   11.314   2.7416   0.8086   0.6244  -0.6851   1.1581   2.5559   1.3548   7.4888   3.4240   15.139   4.2826 -7.650138 5.483103 
1 1 1  -24   33   21 o   20.758   3.2658   5.0779   0.8923   3.6495   2.3685   5.9412   1.4316   17.654   5.8020   23.862   2.9996 -6.208033 6.531541 
1 1 1  -24   33   22 o   18.861   3.3299   4.0720   0.9051   5.4098   1.8770   2.8262   1.7480   21.935   4.4337   15.788   4.9694 6.147335 6.659734 
1 1 1  -24   33   23 o   12.499   3.3953  -0.0675   0.9286   4.0458   2.4730  -2.5405   1.4868   18.220   5.9286   6.7769   3.3111 11.44344 6.790516 
1 1 1  -24   33   24 o   26.885   2.9266   7.8815   1.0998   9.1976   2.4914   6.8413   1.9692   28.751   4.3328   25.019   3.9354 3.731869 5.853187 
1 1 1  -24   33   25 f   25.176   2.9472   7.1351   1.0123   7.0441   2.1934   7.2131   1.8801   24.601   4.6279   25.751   3.6505 -1.149635 5.894344 
1 1 1  -24   33   26 f   10.880   3.3817  -0.1675   1.0206   1.3056   2.2456  -1.3947   1.8708   12.919   5.3419   8.8407   4.1484 4.078197 6.763487 
1 1 1  -24   33   27 f   14.842   3.3444   1.9264   0.9099   5.4620   2.2456  -0.4823   1.5299   20.857   5.3562   8.8277   4.0063 12.02889 6.688717 
1 1 1  -24   33   28 o   27.054   3.1337   8.5136   1.1291   8.4910   1.9876   8.5432   2.6143   27.757   3.5803   26.351   5.1440 1.406410 6.267301 
1 1 1  -24   33   29 o   8.8325   4.1017   0.0000   0.0000  ?   ?   -0.9093   1.7418  ?   ?    8.8325   4.1017      ?      ? 
1 1 1  -24   34    1 o   24.312   4.7851   6.5083   1.5688   5.7938   2.4146   7.8336   4.4790   22.868   5.3660   25.756   7.9244 -2.888308 9.570283 
1 1 1  -24   34    2 o   24.348   3.8428   5.1879   1.7191   14.512   3.9752  -1.9169   3.0290   36.828   5.3969   11.868   5.4720 24.95972 7.685654 
1 1 1  -24   34    3 o   19.147   5.1750   3.2955   1.9829   4.2363   3.7970   2.2671   4.1503   20.237   7.3048   18.057   7.3322 2.180210 10.34992 
1 1 1  -24   34    4 o   19.455   5.1345   2.7238   2.0601  -0.8786   3.7755   7.0502   4.5343   14.314   6.4036   24.596   8.0278 -10.28218 10.26896 
1 1 1  -24   34    5 o   59.493   3.1193   37.083   2.5707   37.061   5.7999   37.101   4.6172   59.159   4.9020   59.828   3.8588 -0.6684113 6.238538 
1 1 1  -24   34    6 o   20.143   4.9409   1.1258   2.1944  -5.9904   3.9137   10.208   4.9951   11.259   5.4741   29.028   8.2271 -17.76936 9.881811 
1 1 1  -24   34    7 o   48.879   3.3078   25.462   2.1520   26.474   3.6587   24.017   5.2255   50.599   3.6154   47.158   5.5403 3.440968 6.615629 
1 1 1  -24   34    8 o   23.453   5.3176   6.3120   2.1084   8.5432   3.9813   3.8001   4.4820   26.879   7.2422   20.028   7.7883 6.850643 10.63524 
1 1 1  -24   34    9 o   49.611   2.8448   25.826   1.9814   22.395   3.9629   29.258   3.9629   46.152   4.2933   53.069   3.7337 -6.916691 5.689685 
1 1 1  -24   34   10 o   13.262   5.0292   1.4653   1.8371   1.4653   1.8371  ?   ?    13.262   5.0292  ?   ?       ?      ? 
1 1 1  -24   34   11 o   30.571   3.7934   9.7290   2.3194   9.7290   2.3194  ?   ?    30.571   3.7934  ?   ?       ?      ? 
1 1 1  -24   34   12 o   9.7260   4.4500  -1.1428   1.9599  -1.1428   1.9599  ?   ?    9.7260   4.4500  ?   ?       ?      ? 
1 1 1  -24   34   13 o   6.0786   2.9995  -2.8539   1.3271  -2.8539   1.3271  ?   ?    6.0786   2.9995  ?   ?       ?      ? 
1 1 1  -24   34   14 o   18.274   6.1810   3.6803   2.6880   3.6803   2.6880  ?   ?    18.274   6.1810  ?   ?       ?      ? 
1 1 1  -24   34   15 o   18.272   5.7724   3.7632   2.3562   3.7632   2.3562  ?   ?    18.272   5.7724  ?   ?       ?      ? 
1 1 1  -24   34   16 o   18.177   5.1326   3.7355   1.9476   3.7355   1.9476  ?   ?    18.177   5.1326  ?   ?       ?      ? 
1 1 1  -24   34   17 o   19.018   3.0142   4.0276   0.5874   3.5727   2.2948   4.1841   0.7895   17.732   5.7063   20.304   1.9442 -2.572033 6.028451 
1 1 1  -24   34   18 o   13.957   3.2374   1.9796   0.6571   2.3040   2.0613   1.8278   0.9646   14.955   5.3838   12.959   3.5969 1.995371 6.474774 
1 1 1  -24   34   19 o   17.191   3.6070   3.0629   0.8108   4.8200   2.6081   2.2702   1.1766   20.054   6.0226   14.328   3.9711 5.725561 7.213989 
1 1 1  -24   34   20 o   24.861   2.5847   6.4675   0.8549   7.1762   2.1934   6.0150   1.4008   25.684   4.2700   24.039   2.9137 1.645115 5.169421 
1 1 1  -24   34   21 o   24.182   3.0597   6.3332   0.9866   7.3451   2.4084   5.6310   1.6712   25.353   4.9257   23.011   3.6312 2.341496 6.119491 
1 1 1  -24   34   22 o   14.026   3.4312   2.1079   0.8445   1.5483   1.9139   2.5498   1.5114   13.090   5.0895   14.962   4.6033 -1.872808 6.862475 
1 1 1  -24   34   23 o   20.092   3.6874   4.9062   1.0393   4.2271   2.6696   5.3391   1.7019   18.387   6.1597   21.798   4.0553 -3.410330 7.374802 
1 1 1  -24   34   24 o   11.286   3.3357   0.6490   0.9008   1.2012   1.7940   0.0922   1.8094   12.139   4.8650   10.434   4.5650 1.705057 6.671382 
1 1 1  -24   34   25 o   12.436   3.5929   1.1876   1.0121   0.5868   1.9999   1.8033   2.0490   11.441   4.8987   13.430   5.2571 -1.989439 7.185723 
1 1 1  -24   34   26 o   11.984   3.4207   0.8068   0.9102  -0.5192   1.5667   2.6450   2.1719   8.9125   4.0473   15.056   5.5158 -6.143932 6.841402 
1 1 1  -24   34   27 o   16.362   3.7804   3.1413   1.0241   1.5329   1.7541   5.3975   2.4607   12.472   4.8677   20.253   5.7853 -7.781461 7.560716 
1 1 1  -24   34   28 o   16.747   4.1622   3.7016   1.2336   3.2932   2.7371   4.0366   2.2456   15.991   6.1169   17.503   5.6461 -1.512208 8.324368 
1 1 1  -24   35    1 o   27.452   4.6887   8.6424   1.7962   10.958   3.9967   6.7523   3.2625   30.773   6.6811   24.132   6.5801 6.641459 9.377359 
1 1 1  -24   35    2 o   17.836   5.2019   1.9329   2.1621   3.2379   4.0243   0.4178   4.6725   18.883   7.3724   16.789   7.3409 2.093849 10.40386 
1 1 1  -24   35    3 o   26.428   4.9715   8.1007   1.8557   6.9949   3.2502   9.5723   4.3254   24.586   6.5071   28.269   7.5180 -3.682390 9.942974 
1 1 1  -24   35    4 o   50.231   3.0600   26.509   2.1610   27.199   4.6387   25.906   4.0458   50.696   4.5750   49.766   4.0648 0.9305229 6.119925 
1 1 1  -24   35    5 o   31.707   4.8887   11.639   2.1021   10.899   3.7693   12.571   4.7524   30.908   6.3160   32.506   7.4635 -1.598019 9.777316 
1 1 1  -24   35    6 o   11.901   3.9432  -3.9555   1.7747  -0.6328   2.9123  -9.1392   4.5435   12.685   5.6508   11.117   5.5012 1.567350 7.886414 
1 1 1  -24   35    7 o   35.232   5.0002   14.210   2.4395   10.595   4.4329   18.635   5.4251   29.766   7.4553   40.697   6.6653 -10.93120 10.00038 
1 1 1  -24   35    8 o   36.438   3.7224   14.458   1.8282   19.157   3.9291   10.368   3.4191   42.499   4.6226   30.377   5.8360 12.12170 7.444899 
1 1 1  -24   35    9 o   15.517   4.8150  -0.4335   2.0618  -2.7402   3.8431   2.2364   4.4483   12.883   6.0248   18.151   7.5127 -5.268673 9.630064 
1 1 1  -24   35   10 o   58.043   2.7416   34.452   3.1826   34.452   3.1826  ?   ?    58.043   2.7416  ?   ?       ?      ? 
1 1 1  -24   35   11 o   35.907   3.1912   13.305   2.2917   13.305   2.2917  ?   ?    35.907   3.1912  ?   ?       ?      ? 
1 1 1  -24   35   12 o   15.943   5.1125   2.7525   1.8432   2.7525   1.8432  ?   ?    15.943   5.1125  ?   ?       ?      ? 
1 1 1  -24   35   13 o   32.752   3.6205   11.204   2.3716   11.204   2.3716  ?   ?    32.752   3.6205  ?   ?       ?      ? 
1 1 1  -24   35   14 o   13.787   4.9149   1.8708   1.7142   1.8708   1.7142  ?   ?    13.787   4.9149  ?   ?       ?      ? 
1 1 1  -24   35   15 o   14.249   4.9228   2.0982   1.7080   2.0982   1.7080  ?   ?    14.249   4.9228  ?   ?       ?      ? 
1 1 1  -24   35   16 o   28.447   4.2925   8.6999   2.4422   8.6999   2.4422  ?   ?    28.447   4.2925  ?   ?       ?      ? 
1 1 1  -24   35   17 o   35.783   3.1464   13.351   2.2518   13.351   2.2518  ?   ?    35.783   3.1464  ?   ?       ?      ? 
1 1 1  -24   35   18 o   9.8570   2.8532   0.4779   0.5172  -0.4915   2.1105   0.7926   0.6851   10.664   4.7789   9.0499   3.1185 1.614194 5.706406 
1 1 1  -24   35   19 o   10.825   2.7469   0.8814   0.6014  -0.3502   1.4531   1.7510   1.0260   8.9730   3.9946   12.677   3.7715 -3.704364 5.493717 
1 1 1  -24   35   20 o   20.037   3.3309   4.5870   0.8454   4.1042   2.5098   4.8323   1.2749   18.544   5.9677   21.529   2.9608 -2.985050 6.661855 
1 1 1  -24   35   21 o   21.576   2.9349   5.2245   0.8034   4.9428   2.0890   5.4006   1.3056   20.427   5.1188   22.725   2.8726 -2.298199 5.869735 
1 1 1  -24   35   22 o   14.594   3.6613   2.3218   0.9164   2.3593   2.3501   2.2979   1.5022   14.937   5.6812   14.250   4.6200 0.6864014 7.322617 
1 1 1  -24   35   23 o   26.103   2.7846   7.6687   0.9684   6.3345   2.0675   8.8443   1.8217   23.371   4.5866   28.834   3.1589 -5.462938 5.569140 
1 1 1  -24   35   24 o   18.310   3.7196   4.2105   1.0930   2.5252   2.4422   5.5757   1.9784   14.977   5.7646   21.642   4.7022 -6.665174 7.439157 
1 1 1  -24   35   25 o   13.358   3.0530   1.2548   0.8948  -2.0767   2.0920   3.7448   1.5636   8.8594   4.2328   17.856   4.4009 -8.996926 6.106081 
1 1 1  -24   35   26 o   15.296   2.5238   2.0847   0.7974   5.6340   1.5329  -1.7633   1.6620   22.738   3.3708   7.8538   3.7572 14.88461 5.047633 
1 1 1  -24   35   27 o   14.557   3.9562   2.3332   1.1904   1.1489   2.3747   3.5236   2.3869   12.650   5.3747   16.463   5.8067 -3.813405 7.912301 
1 1 1  -24   36    1 f   19.462   4.7669   4.0488   1.6232   2.8262   3.1396   5.3576   3.3608   17.355   6.5766   21.568   6.9022 -4.213009 9.533721 
1 1 1  -24   36    2 o   31.801   5.0722   12.013   2.2136   12.755   4.0673   11.127   4.8568   33.450   6.3105   30.152   7.9427 3.297945 10.14443 
1 1 1  -24   36    3 o   17.549   5.0577   1.6482   2.0957   4.1933   4.0520  -1.0783   4.3407   20.096   7.5051   15.002   6.7819 5.094128 10.11538 
1 1 1  -24   36    4 o   21.555   4.5473   4.9674   1.6432   1.6896   3.0628   8.7613   3.5451   15.646   6.3208   27.463   6.5391 -11.81734 9.094612 
1 1 1  -24   36    5 o   48.092   3.5361   24.850   2.3998   23.888   4.8968   25.774   4.7063   47.042   5.2046   49.143   4.7884 -2.100452 7.072282 
1 1 1  -24   36    6 o   22.914   5.2350   6.0474   1.9482   4.2148   3.5635   8.2575   4.2977   19.762   7.0822   26.067   7.7112 -6.305321 10.46997 
1 1 1  -24   36    7 o   43.346   3.6831   20.070   2.2289   25.064   5.0442   16.116   3.9936   48.091   5.2445   38.602   5.1727 9.488377 7.366277 
1 1 1  -24   36    8 o   32.253   4.9674   12.405   2.2325   14.469   4.1472   9.9994   4.8353   36.230   5.7235   28.276   8.1205 7.953314 9.934802 
1 1 1  -24   36    9 o   22.769   5.4514   5.8788   2.2759   8.8351   4.2639   2.4945   4.8814   26.820   7.6011   18.719   7.8162 8.101517 10.90272 
1 1 1  -24   36   10 o   17.971   5.3359   3.6157   2.0552   3.6157   2.0552  ?   ?    17.971   5.3359  ?   ?       ?      ? 
1 1 1  -24   36   11 o   49.057   2.4955   24.576   2.4484   24.576   2.4484  ?   ?    49.057   2.4955  ?   ?       ?      ? 
1 1 1  -24   36   12 o   13.214   5.4207   1.0045   2.2917   1.0045   2.2917  ?   ?    13.214   5.4207  ?   ?       ?      ? 
1 1 1  -24   36   13 o   7.4448   3.5411  -1.6435   1.4346  -1.6435   1.4346  ?   ?    7.4448   3.5411  ?   ?       ?      ? 
1 1 1  -24   36   14 o   40.742   3.4232   17.369   2.7894   17.369   2.7894  ?   ?    40.742   3.4232  ?   ?       ?      ? 
1 1 1  -24   36   15 o   15.545   5.7364   2.4607   2.3531   2.4607   2.3531  ?   ?    15.545   5.7364  ?   ?       ?      ? 
1 1 1  -24   36   16 o   6.6637   3.2135  -1.8248   1.2780  -1.8248   1.2780  ?   ?    6.6637   3.2135  ?   ?       ?      ? 
1 1 1  -24   36   17 o   36.763   3.5347   14.316   2.5989   14.316   2.5989  ?   ?    36.763   3.5347  ?   ?       ?      ? 
1 1 1  -24   36   18 o   7.6424   3.5530  -1.0015   1.3117  -1.0015   1.3117  ?   ?    7.6424   3.5530  ?   ?       ?      ? 
1 1 1  -24   36   19 o   25.045   5.2247   7.3052   2.5313   7.3052   2.5313  ?   ?    25.045   5.2247  ?   ?       ?      ? 
1 1 1  -24   36   20 o   16.589   2.8724   3.1017   0.6486   3.0597   1.6005   3.1304   1.0906   16.255   4.6731   16.922   3.3413 -0.6665211 5.744776 
1 1 1  -24   36   21 f   17.251   3.6061   3.4389   0.8728   3.6065   2.6081   3.3546   1.3117   17.247   6.0711   17.255   3.8934 -0.8245468E-02 7.212277 
1 1 1  -24   36   22 o   10.639   3.0765   0.3504   0.7866  -0.8878   1.4961   1.7234   1.6589   8.3104   3.8369   12.969   4.8103 -4.658115 6.153099 
1 1 1  -24   36   23 o   14.626   2.9975   2.1164   0.7281   0.3011   1.2227   4.7892   1.8002   9.1484   3.8703   20.103   4.5783 -10.95499 5.995017 
1 1 1  -24   36   24 o   11.890   3.4579   0.7884   0.9835  -0.3809   2.0552   1.8616   1.8862   10.371   4.6787   13.410   5.0928 -3.038154 6.915732 
1 1 1  -24   36   25 o   7.2481   2.4844  -2.3189   0.7844  -3.1857   1.4807  -1.3425   1.6681   6.2425   3.0995   8.2537   3.8835 -2.011164 4.968749 
1 1 1  -24   36   26 o   11.655   3.6234   0.4643   1.1184   0.3963   1.9200   0.5591   2.6788   10.893   4.7341   12.417   5.4868 -1.523755 7.246835 
1 1 1  -24   37    1 o   24.578   4.8789   7.0139   1.7900   10.202   4.0858   4.5281   3.1857   29.176   7.0667   19.980   6.7289 9.195642 9.757827 
1 1 1  -24   37    2 f   17.870   4.9599   2.6610   1.7563   1.1551   2.9153   4.9428   4.4175   14.628   6.0699   21.112   7.8459 -6.483470 9.919744 
1 1 1  -24   37    3 o   21.996   5.0675   5.4692   1.8068   8.1162   4.2117   3.4806   3.1642   25.725   7.6387   18.268   6.6610 7.456919 10.13504 
1 1 1  -24   37    4 o   26.370   5.0468   8.3827   2.1402   12.730   4.1626   3.7816   4.4052   33.096   6.5208   19.644   7.7044 13.45215 10.09352 
1 1 1  -24   37    5 o   25.625   5.2892   7.5719   1.9211   5.3176   3.0689   11.345   5.1364   21.350   6.5576   29.899   8.3005 -8.548908 10.57833 
1 1 1  -24   37    6 o   29.609   4.9304   10.466   2.0337   11.916   4.2301   9.1238   3.9168   31.698   6.8661   27.519   7.0777 4.179310 9.860862 
1 1 1  -24   37    7 o   27.963   5.6656   9.8491   2.3559   10.079   4.5588   9.6031   4.8753   28.441   7.7886   27.484   8.2302 0.9570503 11.33128 
1 1 1  -24   37    8 o   18.269   5.2978   2.6789   2.1483   2.4699   3.7908   2.9522   4.9582   17.406   7.0319   19.132   7.9259 -1.726166 10.59566 
1 1 1  -24   37    9 o   18.010   4.4034   2.8540   1.5820  -0.5253   3.1918   6.1747   3.1365   13.216   5.9009   22.803   6.5375 -9.586545 8.806787 
1 1 1  -24   37   10 o   42.404   2.7312   18.463   2.3163   18.463   2.3163  ?   ?    42.404   2.7312  ?   ?       ?      ? 
1 1 1  -24   37   11 o   22.396   5.4037   5.7569   2.3962   5.7569   2.3962  ?   ?    22.396   5.4037  ?   ?       ?      ? 
1 1 1  -24   37   12 o   21.148   4.5256   4.9889   1.8586   4.9889   1.8586  ?   ?    21.148   4.5256  ?   ?       ?      ? 
1 1 1  -24   37   13 o   52.381   2.8942   28.398   3.0321   28.398   3.0321  ?   ?    52.381   2.8942  ?   ?       ?      ? 
1 1 1  -24   37   14 o   37.691   3.2398   14.853   2.4422   14.853   2.4422  ?   ?    37.691   3.2398  ?   ?       ?      ? 
1 1 1  -24   37   15 f   7.2740   3.5306  -2.5160   1.6159  -2.5160   1.6159  ?   ?    7.2740   3.5306  ?   ?       ?      ? 
1 1 1  -24   37   16 o   39.767   3.6076   16.807   2.8692   16.807   2.8692  ?   ?    39.767   3.6076  ?   ?       ?      ? 
1 1 1  -24   37   17 o   9.1923   4.0280  -0.1229   1.4131  -0.1229   1.4131  ?   ?    9.1923   4.0280  ?   ?       ?      ? 
1 1 1  -24   37   18 o   8.9720   4.2361  -1.8893   2.0183  -1.8893   2.0183  ?   ?    8.9720   4.2361  ?   ?       ?      ? 
1 1 1  -24   37   19 o   11.183   4.6622   0.6543   1.7326   0.6543   1.7326  ?   ?    11.183   4.6622  ?   ?       ?      ? 
1 1 1  -24   37   20 o   14.939   5.9258   2.2026   2.6327   2.2026   2.6327  ?   ?    14.939   5.9258  ?   ?       ?      ? 
1 1 1  -24   37   21 o   16.746   3.3174   3.0405   0.7389   4.7862   2.1780   2.1443   1.1182   19.733   5.3746   13.759   3.8903 5.973030 6.634793 
1 1 1  -24   37   22 o   12.317   3.4088   1.3379   0.8507   2.2026   1.9722   0.6820   1.4961   14.092   5.2414   10.542   4.3597 3.549980 6.817554 
1 1 1  -24   37   23 o   14.037   3.8422   2.0100   1.0149   2.4330   2.7556   1.7633   1.6067   15.151   6.0459   12.924   4.7431 2.226744 7.684437 
1 1 1  -24   37   24 o   10.282   3.2336  -0.2202   0.9186  -1.1735   1.5790   1.1059   2.1965   8.1565   3.8244   12.408   5.2153 -4.251461 6.467259 
1 1 1  -24   37   25 o   9.5748   3.0849  -1.3169   0.9092  -3.1580   1.5452   1.3148   2.2088   6.4585   3.1989   12.691   5.2758 -6.232519 6.169831 
1 1 1  -24   37   26 f   13.936   3.9880   2.1259   1.2197   2.2764   2.5467   1.9876   2.3409   14.227   5.7570   13.646   5.5205 0.5807323 7.976101 
1 1 1  -24   38    1 o   13.398   3.9894  -0.5060   1.4766   2.4269   2.6511  -4.1933   3.3331   15.997   6.0488   10.799   5.2031 5.197786 7.978754 
1 1 1  -24   38    2 o   21.798   5.4276   5.5308   2.1207   3.7878   4.1411   7.3605   4.3469   19.299   7.4900   24.297   7.8572 -4.998245 10.85525 
1 1 1  -24   38    3 o   13.250   4.2573  -0.9733   1.6875  -0.9277   3.9229  -1.0076   2.9614   14.209   6.4342   12.291   5.5766 1.918349 8.514555 
1 1 1  -24   38    4 o   16.889   5.2014   0.8602   2.3127  -0.3625   4.2424   2.3255   5.0842   15.186   6.7913   18.592   7.8802 -3.405433 10.40282 
1 1 1  -24   38    5 o   18.050   5.3187   2.2751   2.2783   3.3976   4.3008   1.0107   4.8445   18.943   7.5550   17.157   7.4885 1.785328 10.63750 
1 1 1  -24   38    6 o   24.864   4.7401   7.4487   2.0157   11.769   3.5942   1.9323   4.5896   32.073   5.8174   17.655   7.4853 14.41796 9.480105 
1 1 1  -24   38    7 o   20.387   5.5195   4.3527   2.2581   2.3501   4.2179   6.6601   4.8599   17.638   7.3089   23.136   8.2728 -5.497042 11.03899 
1 1 1  -24   38    8 o   19.315   4.7608   4.2409   1.6062   4.7370   3.0198   3.6772   3.4314   20.097   6.5513   18.533   6.9095 1.564550 9.521585 
1 1 1  -24   38    9 o   33.951   2.8185   11.882   1.9139   11.882   1.9139  ?   ?    33.951   2.8185  ?   ?       ?      ? 
1 1 1  -24   38   10 o   33.707   3.8370   12.039   2.5866   12.039   2.5866  ?   ?    33.707   3.8370  ?   ?       ?      ? 
1 1 1  -24   38   11 o   23.489   4.4386   6.1256   2.0091   6.1256   2.0091  ?   ?    23.489   4.4386  ?   ?       ?      ? 
1 1 1  -24   38   12 o   8.1823   3.9245  -2.3009   1.8432  -2.3009   1.8432  ?   ?    8.1823   3.9245  ?   ?       ?      ? 
1 1 1  -24   38   13 o   28.160   3.6600   8.4111   2.0613   8.4111   2.0613  ?   ?    28.160   3.6600  ?   ?       ?      ? 
1 1 1  -24   38   14 o   42.566   2.9554   18.877   2.5160   18.877   2.5160  ?   ?    42.566   2.9554  ?   ?       ?      ? 
1 1 1  -24   38   15 o   19.421   5.9233   4.5281   2.5098   4.5281   2.5098  ?   ?    19.421   5.9233  ?   ?       ?      ? 
1 1 1  -24   38   16 o   26.681   3.6959   7.5909   1.9722   7.5909   1.9722  ?   ?    26.681   3.6959  ?   ?       ?      ? 
1 1 1  -24   38   17 o   19.034   6.2547   4.4790   2.7525   4.4790   2.7525  ?   ?    19.034   6.2547  ?   ?       ?      ? 
1 1 1  -24   38   18 o   5.8516   2.9326  -4.0520   1.4899  -4.0520   1.4899  ?   ?    5.8516   2.9326  ?   ?       ?      ? 
1 1 1  -24   38   19 o   21.043   5.7042   5.4958   2.4607   5.4958   2.4607  ?   ?    21.043   5.7042  ?   ?       ?      ? 
1 1 1  -24   38   20 o   24.116   5.3511   7.0932   2.5129   7.0932   2.5129  ?   ?    24.116   5.3511  ?   ?       ?      ? 
1 1 1  -24   38   21 o   16.663   5.1406   3.4038   1.8831   3.4038   1.8831  ?   ?    16.663   5.1406  ?   ?       ?      ? 
1 1 1  -24   38   22 o   15.930   3.1621   2.9357   0.7753   1.1674   2.5436   3.7110   1.1151   13.165   5.5766   18.694   2.9826 -5.528966 6.324127 
1 1 1  -24   38   23 o   10.099   3.1045   0.2340   0.8157   0.0584   1.8801   0.3686   1.4408   10.395   4.5947   9.8018   4.1762 0.5935783 6.208985 
1 1 1  -24   38   24 o   29.298   2.4735   9.3888   1.0194   10.930   2.1811   8.0363   1.9139   31.579   3.4534   27.016   3.5420 4.562571 4.946950 
1 1 1  -24   38   25 o   12.038   3.7261   0.6385   1.1960   1.6251   2.6573  -0.1690   2.1750   13.460   5.7007   10.616   4.7997 2.844789 7.452180 
1 1 1  -24   39    1 o   25.212   4.8772   7.4712   1.9346   13.090   4.4298   3.1150   3.4345   32.776   6.9671   17.649   6.8271 15.12626 9.754476 
1 1 1  -24   39    2 o   19.388   5.1062   3.9245   1.9501   5.3053   3.2195   1.8033   4.9459   21.018   6.7585   17.758   7.6561 3.259806 10.21241 
1 1 1  -24   39    3 o   16.901   4.5740   2.1333   1.7133  -1.0660   3.8984   4.6418   3.0566   13.937   6.3437   19.865   6.5912 -5.927862 9.147993 
1 1 1  -24   39    4 o   15.284   4.9027  -0.9833   2.3345   0.6482   4.3807  -2.8447   4.9981   16.078   7.0681   14.491   6.7961 1.586818 9.805422 
1 1 1  -24   39    5 o   20.547   4.8107   4.8855   1.7557   2.4545   4.0919   6.7123   3.0751   17.466   7.2158   23.628   6.3641 -6.161964 9.621347 
1 1 1  -24   39    6 o   17.565   5.2499   2.2227   2.1729   2.1197   3.6772   2.3716   5.3115   16.605   6.8482   18.524   7.9592 -1.919142 10.49990 
1 1 1  -24   39    7 o   18.987   5.1338   3.5516   2.0102   6.3467   4.2486   1.0414   3.8154   22.390   7.7613   15.585   6.7219 6.805918 10.26752 
1 1 1  -24   39    8 o   16.502   4.9806   0.7987   2.0996  -2.2733   3.7632   4.6756   4.7493   12.720   5.9534   20.283   7.9864 -7.562629 9.961195 
1 1 1  -24   39    9 o   22.178   5.3289   5.7078   2.3378   5.7078   2.3378  ?   ?    22.178   5.3289  ?   ?       ?      ? 
1 1 1  -24   39   10 o   11.633   4.8603   0.6113   1.8893   0.6113   1.8893  ?   ?    11.633   4.8603  ?   ?       ?      ? 
1 1 1  -24   39   11 o   10.623   4.6200   0.0399   1.8309   0.0399   1.8309  ?   ?    10.623   4.6200  ?   ?       ?      ? 
1 1 1  -24   39   12 o   14.426   5.8594   1.6282   2.6511   1.6282   2.6511  ?   ?    14.426   5.8594  ?   ?       ?      ? 
1 1 1  -24   39   13 o   17.372   5.1623   3.4929   1.9231   3.4929   1.9231  ?   ?    17.372   5.1623  ?   ?       ?      ? 
1 1 1  -24   39   14 o   26.890   5.4452   8.4480   2.8262   8.4480   2.8262  ?   ?    26.890   5.4452  ?   ?       ?      ? 
1 1 1  -24   39   15 o   23.454   4.5231   6.2300   2.0459   6.2300   2.0459  ?   ?    23.454   4.5231  ?   ?       ?      ? 
1 1 1  -24   39   16 o   17.360   6.0392   3.6157   2.5743   3.6157   2.5743  ?   ?    17.360   6.0392  ?   ?       ?      ? 
1 1 1  -24   39   17 f   17.237   5.1456   3.5420   1.9077   3.5420   1.9077  ?   ?    17.237   5.1456  ?   ?       ?      ? 
1 1 1  -24   39   18 o   9.9236   4.6074  -1.2349   2.1965  -1.2349   2.1965  ?   ?    9.9236   4.6074  ?   ?       ?      ? 
1 1 1  -24   39   19 o   13.559   5.2327   1.8678   2.0152   1.8678   2.0152  ?   ?    13.559   5.2327  ?   ?       ?      ? 
1 1 1  -24   39   20 f   13.948   5.0803   2.1627   1.8401   2.1627   1.8401  ?   ?    13.948   5.0803  ?   ?       ?      ? 
1 1 1  -24   39   21 o   20.555   6.1691   5.5880   2.7371   5.5880   2.7371  ?   ?    20.555   6.1691  ?   ?       ?      ? 
1 1 1  -24   39   22 f   16.957   5.5002   3.6680   2.1289   3.6680   2.1289  ?   ?    16.957   5.5002  ?   ?       ?      ? 
1 1 1  -24   39   23 o   10.701   4.6022   0.4639   1.7787   0.4639   1.7787  ?   ?    10.701   4.6022  ?   ?       ?      ? 
1 1 1  -24   39   24 o   14.897   5.8039   2.7187   2.4914   2.7187   2.4914  ?   ?    14.897   5.8039  ?   ?       ?      ? 
1 1 1  -24   40    1 o   21.283   5.6519   5.6070   2.3030   5.5296   4.3899   5.6924   4.8445   21.147   7.8288   21.419   8.1539 -0.2717724 11.30387 
1 1 1  -24   40    2 o   17.112   5.2741   1.5212   2.3537   1.5790   4.1134   1.4438   5.5019   16.421   7.0283   17.803   7.8655 -1.381330 10.54812 
1 1 1  -24   40    3 o   15.484   4.6217   0.4814   1.8875   3.0659   3.0228  -3.8154   5.0258   17.099   6.4609   13.868   6.6103 3.230229 9.243319 
1 1 1  -24   40    4 f   27.176   5.7268   9.8270   2.4161   7.0902   4.5619   12.909   5.1364   23.230   8.0434   31.122   8.1542 -7.892504 11.45367 
1 1 1  -24   40    5 o   20.145   4.8617   4.8659   1.6450   4.0673   2.9645   5.8614   3.6956   18.670   6.4821   21.619   7.2474 -2.948912 9.723330 
1 1 1  -24   40    6 o   23.397   5.8732   7.3061   2.4558   7.9688   4.6602   6.5679   5.1917   24.359   8.1385   22.434   8.4700 1.925478 11.74632 
1 1 1  -24   40    7 o   23.315   4.6208   6.6880   1.7303   9.9748   3.4652   3.4099   3.4560   28.799   6.1939   17.832   6.8587 10.96663 9.241535 
1 1 1  -24   40    8 o   17.292   5.0802   2.1341   2.1527   4.0612   3.8062  -0.3748   4.9551   18.860   7.2136   15.723   7.1554 3.137424 10.16045 
1 1 1  -24   40    9 o   24.071   5.6542   6.8874   2.6788   6.8874   2.6788  ?   ?    24.071   5.6542  ?   ?       ?      ? 
1 1 1  -24   40   10 o   29.302   3.6169   9.1269   2.1197   9.1269   2.1197  ?   ?    29.302   3.6169  ?   ?       ?      ? 
1 1 1  -24   40   11 o   19.274   6.0537   4.4667   2.5958   4.4667   2.5958  ?   ?    19.274   6.0537  ?   ?       ?      ? 
1 1 1  -24   40   12 o   10.615   4.6022   0.0952   1.8063   0.0952   1.8063  ?   ?    10.615   4.6022  ?   ?       ?      ? 
1 1 1  -24   40   13 o   17.514   5.9908   3.6188   2.5252   3.6188   2.5252  ?   ?    17.514   5.9908  ?   ?       ?      ? 
1 1 1  -24   40   14 f   24.501   4.3975   6.7922   2.0767   6.7922   2.0767  ?   ?    24.501   4.3975  ?   ?       ?      ? 
1 1 1  -24   40   15 o   33.065   3.6838   11.806   2.4361   11.806   2.4361  ?   ?    33.065   3.6838  ?   ?       ?      ? 
1 1 1  -24   40   16 o   24.736   3.7071   6.6294   1.8340   6.6294   1.8340  ?   ?    24.736   3.7071  ?   ?       ?      ? 
1 1 1  -24   40   17 o   16.435   6.2315   3.1672   2.8201   3.1672   2.8201  ?   ?    16.435   6.2315  ?   ?       ?      ? 
1 1 1  -24   40   18 o   5.4886   2.7781  -4.9889   1.5237  -4.9889   1.5237  ?   ?    5.4886   2.7781  ?   ?       ?      ? 
1 1 1  -24   40   19 o   12.172   4.9401   1.1735   1.8831   1.1735   1.8831  ?   ?    12.172   4.9401  ?   ?       ?      ? 
1 1 1  -24   40   20 o   17.975   5.9981   4.2148   2.5313   4.2148   2.5313  ?   ?    17.975   5.9981  ?   ?       ?      ? 
1 1 1  -24   40   21 f   15.085   5.2712   2.7679   1.9630   2.7679   1.9630  ?   ?    15.085   5.2712  ?   ?       ?      ? 
1 1 1  -24   40   22 o   19.156   6.0266   4.9643   2.5713   4.9643   2.5713  ?   ?    19.156   6.0266  ?   ?       ?      ? 
1 1 1  -24   40   23 o   12.880   5.6096   1.1059   2.7064   1.1059   2.7064  ?   ?    12.880   5.6096  ?   ?       ?      ? 
1 1 1  -24   41    1 o   14.502   4.7962  -2.0758   2.3765  -3.8738   4.2670   0.1843   5.3637   12.509   5.9929   16.494   7.4899 -3.985201 9.592370 
1 1 1  -24   41    2 o   15.755   5.0547  -1.4374   2.6224   2.6081   4.8445  -6.2116   5.7170   17.897   7.6425   13.612   6.6177 4.284293 10.10943 
1 1 1  -24   41    3 o   19.494   5.5037   4.3450   2.2670   3.8584   4.1810   4.9213   4.9521   18.725   7.4551   20.262   8.0984 -1.537138 11.00742 
1 1 1  -24   41    4 o   21.475   5.4182   5.8689   2.1045   6.5894   3.4406   4.7339   5.4190   22.708   6.9371   20.242   8.3249 2.465836 10.83641 
1 1 1  -24   41    5 o   15.144   4.8382  -1.1504   2.2574  -4.7002   4.1441   3.0966   4.9582   11.860   5.7335   18.428   7.7950 -6.567952 9.676471 
1 1 1  -24   41    6 o   26.001   5.5557   9.1904   2.2321   9.7997   3.6618   8.2391   5.7170   28.052   6.6247   23.949   8.9206 4.102634 11.11139 
1 1 1  -24   41    7 f   22.064   5.8848   6.2146   2.4629   3.8400   4.2639   9.4618   5.8307   18.775   7.5103   25.352   9.0618 -6.576618 11.76952 
1 1 1  -24   41    8 o   17.346   7.2975   2.4760   4.3069   2.4760   4.3069  ?   ?    17.346   7.2975  ?   ?       ?      ? 
1 1 1  -24   41    9 o   12.528   4.9093   1.2902   1.7879   1.2902   1.7879  ?   ?    12.528   4.9093  ?   ?       ?      ? 
1 1 1  -24   41   10 o   36.772   3.6382   14.417   2.6757   14.417   2.6757  ?   ?    36.772   3.6382  ?   ?       ?      ? 
1 1 1  -24   41   11 o   7.5149   3.5118  -1.0537   1.3025  -1.0537   1.3025  ?   ?    7.5149   3.5118  ?   ?       ?      ? 
1 1 1  -24   41   12 o   7.0471   3.5131  -4.7401   1.9999  -4.7401   1.9999  ?   ?    7.0471   3.5131  ?   ?       ?      ? 
1 1 1  -24   41   13 o   11.020   4.7843   0.2212   1.9569   0.2212   1.9569  ?   ?    11.020   4.7843  ?   ?       ?      ? 
1 1 1  -24   41   14 o   28.796   4.6514   9.3757   2.6788   9.3757   2.6788  ?   ?    28.796   4.6514  ?   ?       ?      ? 
1 1 1  -24   41   15 o   32.842   3.1897   11.477   2.0951   11.477   2.0951  ?   ?    32.842   3.1897  ?   ?       ?      ? 
1 1 1  -24   41   16 o   21.547   5.3039   5.7201   2.2733   5.7201   2.2733  ?   ?    21.547   5.3039  ?   ?       ?      ? 
1 1 1  -24   41   17 o   13.965   5.1417   2.1627   1.8893   2.1627   1.8893  ?   ?    13.965   5.1417  ?   ?       ?      ? 
1 1 1  -24   41   18 o   12.946   5.3378   1.3148   2.2333   1.3148   2.2333  ?   ?    12.946   5.3378  ?   ?       ?      ? 
1 1 1  -24   41   19 o   10.273   4.6865  -0.6021   2.1535  -0.6021   2.1535  ?   ?    10.273   4.6865  ?   ?       ?      ? 
1 1 1  -24   41   20 o   20.004   4.7742   4.8691   1.8862   4.8691   1.8862  ?   ?    20.004   4.7742  ?   ?       ?      ? 
1 1 1  -24   41   21 o   13.598   5.3624   1.9630   2.1443   1.9630   2.1443  ?   ?    13.598   5.3624  ?   ?       ?      ? 
1 1 1  -24   41   22 o   13.481   5.5599   1.8401   2.4238   1.8401   2.4238  ?   ?    13.481   5.5599  ?   ?       ?      ? 
1 1 1  -24   42    1 o   17.229   5.3604   1.6652   2.5040   1.3885   4.6326   1.9907   5.4497   16.599   7.2830   17.859   7.8673 -1.260881 10.72087 
1 1 1  -24   42    2 o   22.913   5.5627   6.5741   1.9124   5.1947   2.7986   9.5508   6.0395   20.569   6.2510   25.257   9.2033 -4.687635 11.12546 
1 1 1  -24   42    3 o   20.193   5.6989   4.8407   2.4501   5.1917   4.3192   4.3807   5.6617   20.391   7.7177   19.995   8.3873 0.3957748 11.39777 
1 1 1  -24   42    4 o   20.001   5.4144   4.8928   2.1263   5.2285   4.6602   4.6111   3.9107   20.473   7.9457   19.529   7.3573 0.9435844 10.82883 
1 1 1  -24   42    5 o   15.125   4.9400  -0.9790   2.4256  -0.6881   4.2301  -1.3701   5.6863   14.420   6.5756   15.829   7.3740 -1.409013 9.879988 
1 1 1  -24   42    6 o   16.076   5.0752   0.5000   2.2928   3.3454   5.3453  -1.6374   4.0151   18.771   8.0221   13.381   6.2190 5.390132 10.15039 
1 1 1  -24   42    7 o   24.383   6.1815   8.5569   2.8301   4.7892   5.3944   12.715   5.9535   20.002   8.2757   28.764   9.1847 -8.761438 12.36309 
1 1 1  -24   42    8 o   21.696   5.7783   5.7569   2.5528   5.7569   2.5528  ?   ?    21.696   5.7783  ?   ?       ?      ? 
1 1 1  -24   42    9 o   25.369   4.0446   7.0287   2.0521   7.0287   2.0521  ?   ?    25.369   4.0446  ?   ?       ?      ? 
1 1 1  -24   42   10 o   15.163   5.7585   2.4392   2.4115   2.4392   2.4115  ?   ?    15.163   5.7585  ?   ?       ?      ? 
1 1 1  -24   42   11 o   16.591   5.7051   3.2717   2.2917   3.2717   2.2917  ?   ?    16.591   5.7051  ?   ?       ?      ? 
1 1 1  -24   42   12 o   16.829   5.7987   3.4068   2.3685   3.4068   2.3685  ?   ?    16.829   5.7987  ?   ?       ?      ? 
1 1 1  -24   42   13 o   19.783   5.7376   4.8998   2.4023   4.8998   2.4023  ?   ?    19.783   5.7376  ?   ?       ?      ? 
1 1 1  -24   42   14 o   9.4189   4.2210  -0.3226   1.6466  -0.3226   1.6466  ?   ?    9.4189   4.2210  ?   ?       ?      ? 
1 1 1  -24   42   15 f   32.058   4.7050   11.919   3.0167   11.919   3.0167  ?   ?    32.058   4.7050  ?   ?       ?      ? 
1 1 1  -24   42   16 o   14.618   5.3609   2.4084   2.0521   2.4084   2.0521  ?   ?    14.618   5.3609  ?   ?       ?      ? 
1 1 1  -24   42   17 f   21.240   6.0401   5.9351   2.6880   5.9351   2.6880  ?   ?    21.240   6.0401  ?   ?       ?      ? 
1 1 1  -24   42   18 o   12.788   5.1911   1.4715   2.0797   1.4715   2.0797  ?   ?    12.788   5.1911  ?   ?       ?      ? 
1 1 1  -24   42   19 o   18.149   5.4864   4.2424   2.1596   4.2424   2.1596  ?   ?    18.149   5.4864  ?   ?       ?      ? 
1 1 1  -24   42   20 o   12.621   5.5632   0.7404   2.7310   0.7404   2.7310  ?   ?    12.621   5.5632  ?   ?       ?      ? 
1 1 1  -24   43    1 o   14.577   4.8524  -1.8729   2.0190  -5.0964   3.0013   4.7524   6.1686   9.3139   4.5877   19.840   8.5519 -10.52575 9.704769 
1 1 1  -24   43    2 o   15.857   5.1663  -0.0491   2.6221   0.0031   4.5558  -0.1198   6.1778   15.075   6.8605   16.640   7.7262 -1.564894 10.33250 
1 1 1  -24   43    3 f   13.356   4.3898  -2.0789   2.0039   0.6205   3.0198  -7.4035   5.9566   13.523   5.9071   13.189   6.4953 0.3337727 8.779685 
1 1 1  -24   43    4 o   29.782   4.7467   11.479   1.9391   10.740   4.2670   12.094   3.5543   28.013   7.4749   31.551   5.8522 -3.537539 9.493308 
1 1 1  -24   43    5 o   27.319   5.3103   10.737   2.2547   12.764   3.6987   7.5725   5.7754   32.318   5.9449   22.319   8.8010 9.998724 10.62065 
1 1 1  -24   43    6 o   17.246   4.6004   1.6174   1.9966  -5.4098   4.9121   6.4297   3.3638   12.520   6.0985   21.971   6.8893 -9.451255 9.200795 
1 1 1  -24   43    7 o   15.369   5.0763  -1.1073   2.7515  -0.1505   5.2101  -2.1780   5.8307   15.610   7.1894   15.128   7.1687 0.4819717 10.15269 
1 1 1  -24   43    8 o   27.007   4.2712   8.0916   2.3071   8.0916   2.3071  ?   ?    27.007   4.2712  ?   ?       ?      ? 
1 1 1  -24   43    9 o   15.263   5.9993   2.4054   2.6757   2.4054   2.6757  ?   ?    15.263   5.9993  ?   ?       ?      ? 
1 1 1  -24   43   10 o   20.557   5.3019   5.1364   2.1934   5.1364   2.1934  ?   ?    20.557   5.3019  ?   ?       ?      ? 
1 1 1  -24   43   11 o   13.358   5.1658   1.7510   1.9661   1.7510   1.9661  ?   ?    13.358   5.1658  ?   ?       ?      ? 
1 1 1  -24   43   12 o   17.163   5.2884   3.6311   1.9937   3.6311   1.9937  ?   ?    17.163   5.2884  ?   ?       ?      ? 
1 1 1  -24   43   13 o   13.661   5.6808   1.5606   2.5620   1.5606   2.5620  ?   ?    13.661   5.6808  ?   ?       ?      ? 
1 1 1  -24   43   14 o   15.712   5.4571   2.9553   2.1012   2.9553   2.1012  ?   ?    15.712   5.4571  ?   ?       ?      ? 
1 1 1  -24   43   15 o   21.519   6.4045   6.2331   2.9583   6.2331   2.9583  ?   ?    21.519   6.4045  ?   ?       ?      ? 
1 1 1  -24   43   16 o   9.2639   4.4163  -1.9569   2.2456  -1.9569   2.2456  ?   ?    9.2639   4.4163  ?   ?       ?      ? 
1 1 1  -24   43   17 o   8.3854   3.8362  -0.6390   1.4561  -0.6390   1.4561  ?   ?    8.3854   3.8362  ?   ?       ?      ? 
1 1 1  -24   43   18 o   11.681   5.1853   0.2611   2.4299   0.2611   2.4299  ?   ?    11.681   5.1853  ?   ?       ?      ? 
1 1 1  -24   43   19 o   9.6906   4.5222  -1.0568   2.1504  -1.0568   2.1504  ?   ?    9.6906   4.5222  ?   ?       ?      ? 
1 1 1  -24   44    1 o   20.270   5.8406   5.7396   2.6467   6.1501   4.8660   5.2500   5.8030   20.694   8.1012   19.845   8.4155 0.8489838 11.68119 
1 1 1  -24   44    2 o   15.285   4.8042   0.5043   2.1810  -2.0828   4.6080   2.8293   4.1411   13.646   6.4304   16.924   7.1395 -3.278595 9.608468 
1 1 1  -24   44    3 o   25.586   5.9784   10.127   2.7968   14.577   5.4282   5.3975   5.7692   31.187   8.4805   19.986   8.4288 11.20102 11.95671 
1 1 1  -24   44    4 o   20.830   5.4582   5.4617   2.2296   10.829   5.2193   1.4592   3.8922   26.304   8.6129   15.355   6.7070 10.94906 10.91630 
1 1 1  -24   44    5 o   19.711   5.6191   4.9445   2.5531   7.3359   4.7432   2.1565   5.5296   22.137   8.1472   17.285   7.7409 4.852026 11.23826 
1 1 1  -24   44    6 o   17.051   5.2397   0.5030   2.5177  -5.4067   4.5281   7.9042   5.6709   11.839   5.7828   22.263   8.7393 -10.42453 10.47936 
1 1 1  -24   44    7 o   23.798   8.3220   8.8504   4.8937   8.8504   4.8937  ?   ?    23.798   8.3220  ?   ?       ?      ? 
1 1 1  -24   44    8 o   18.542   5.3883   4.2516   2.1166   4.2516   2.1166  ?   ?    18.542   5.3883  ?   ?       ?      ? 
1 1 1  -24   44    9 f   10.106   4.7206  -1.3271   2.3501  -1.3271   2.3501  ?   ?    10.106   4.7206  ?   ?       ?      ? 
1 1 1  -24   44   10 o   12.124   4.9656   1.1366   1.9200   1.1366   1.9200  ?   ?    12.124   4.9656  ?   ?       ?      ? 
1 1 1  -24   44   11 o   13.564   5.4940   1.6742   2.3224   1.6742   2.3224  ?   ?    13.564   5.4940  ?   ?       ?      ? 
1 1 1  -24   44   12 o   20.732   6.4689   5.7631   2.9706   5.7631   2.9706  ?   ?    20.732   6.4689  ?   ?       ?      ? 
1 1 1  -24   44   13 o   11.870   5.0984   0.6605   2.1780   0.6605   2.1780  ?   ?    11.870   5.0984  ?   ?       ?      ? 
1 1 1  -24   44   14 o   16.240   6.0639   3.3208   2.6450   3.3208   2.6450  ?   ?    16.240   6.0639  ?   ?       ?      ? 
1 1 1  -24   44   15 o   8.1697   3.8348  -1.2288   1.6036  -1.2288   1.6036  ?   ?    8.1697   3.8348  ?   ?       ?      ? 
1 1 1  -24   44   16 o   24.425   6.2400   8.0794   3.0597   8.0794   3.0597  ?   ?    24.425   6.2400  ?   ?       ?      ? 
1 1 1  -24   44   17 o   9.2700   4.3589  -1.4162   2.0951  -1.4162   2.0951  ?   ?    9.2700   4.3589  ?   ?       ?      ? 
1 1 1  -24   45    1 o   13.721   4.7239  -3.3938   2.6708  -4.1963   4.3991  -2.1535   6.7983   11.994   5.8227   15.448   7.4402 -3.454103 9.447815 
1 1 1  -24   45    2 o   14.122   4.4682   0.6508   1.8424  -0.2734   3.5789   1.6312   3.7970   13.170   6.0205   15.075   6.6041 -1.904830 8.936447 
1 1 1  -24   45    3 o   17.220   5.3928   3.0227   2.5586   2.3747   4.5650   3.8492   5.8214   16.347   7.2009   18.093   8.0298 -1.745970 10.78566 
1 1 1  -24   45    4 o   16.514   4.7135   2.9494   1.7304   1.0045   3.2010   5.2378   3.7663   13.807   6.0562   19.220   7.2242 -5.412784 9.426942 
1 1 1  -24   45    5 o   20.008   5.8821   6.1694   2.7886   7.7107   5.4221   4.5373   5.7416   21.454   8.5061   18.562   8.1265 2.892258 11.76411 
1 1 1  -24   45    6 o   16.913   5.1165   3.1540   2.0529   2.4422   3.3270   4.3008   5.3606   15.523   6.4654   18.303   7.9318 -2.779737 10.23304 
1 1 1  -24   45    7 o   9.1948   4.3854  -2.0582   2.2211  -2.0582   2.2211  ?   ?    9.1948   4.3854  ?   ?       ?      ? 
1 1 1  -24   45    8 o   12.874   5.2659   1.3455   2.1565   1.3455   2.1565  ?   ?    12.874   5.2659  ?   ?       ?      ? 
1 1 1  -24   45    9 o   12.856   5.2635   1.3271   2.1565   1.3271   2.1565  ?   ?    12.856   5.2635  ?   ?       ?      ? 
1 1 1  -24   45   10 o   13.298   5.4394   1.5206   2.3009   1.5206   2.3009  ?   ?    13.298   5.4394  ?   ?       ?      ? 
1 1 1  -24   45   11 o   12.587   5.1254   1.3517   2.0337   1.3517   2.0337  ?   ?    12.587   5.1254  ?   ?       ?      ? 
1 1 1  -24   45   12 o   8.1194   3.9552  -2.9307   2.0675  -2.9307   2.0675  ?   ?    8.1194   3.9552  ?   ?       ?      ? 
1 1 1  -24   45   13 o   9.0237   4.1784  -0.9216   1.7910  -0.9216   1.7910  ?   ?    9.0237   4.1784  ?   ?       ?      ? 
1 1 1  -24   45   14 o   7.9949   3.6995  -0.8110   1.4008  -0.8110   1.4008  ?   ?    7.9949   3.6995  ?   ?       ?      ? 
1 1 1  -24   45   15 o   12.686   5.3353   1.2718   2.3009   1.2718   2.3009  ?   ?    12.686   5.3353  ?   ?       ?      ? 
1 1 1  -24   45   16 o   8.1307   3.9753  -3.1181   2.1535  -3.1181   2.1535  ?   ?    8.1307   3.9753  ?   ?       ?      ? 
1 1 1  -24   46    1 o   22.497   5.6107   7.3541   2.0424   4.8415   3.1795   11.867   5.7108   18.897   6.6980   26.097   9.0030 -7.200472 11.22130 
1 1 1  -24   46    2 o   15.918   4.8174  -0.1524   2.1053   7.5172   4.9306  -5.8675   3.6741   21.698   8.2360   10.138   4.9998 11.55976 9.634781 
1 1 1  -24   46    3 f   22.168   5.7304   7.3161   2.7399   11.984   5.0780   1.8463   5.9505   27.390   8.4399   16.946   7.7535 10.44365 11.46078 
1 1 1  -24   46    4 o   18.053   5.4245   3.6684   2.5480   5.7969   4.5312   0.9339   5.8214   19.815   7.8012   16.291   7.5394 3.524258 10.84905 
1 1 1  -24   46    5 o   26.328   5.3226   10.451   2.5218   17.160   4.9859   3.5850   5.1026   35.002   7.3554   17.654   7.6954 17.34879 10.64523 
1 1 1  -24   46    6 o   19.314   5.4115   4.8498   2.1950   1.3025   3.7171   9.9656   5.3606   14.646   6.4686   23.983   8.6773 -9.337613 10.82306 
1 1 1  -24   46    7 o   21.853   6.1690   6.3959   2.8140   6.3959   2.8140  ?   ?    21.853   6.1690  ?   ?       ?      ? 
1 1 1  -24   46    8 o   16.524   6.1966   3.4867   2.7679   3.4867   2.7679  ?   ?    16.524   6.1966  ?   ?       ?      ? 
1 1 1  -24   46    9 f   18.579   5.3380   4.3868   2.0890   4.3868   2.0890  ?   ?    18.579   5.3380  ?   ?       ?      ? 
1 1 1  -24   46   10 o   12.470   5.4946   0.5960   2.6604   0.5960   2.6604  ?   ?    12.470   5.4946  ?   ?       ?      ? 
1 1 1  -24   46   11 o   17.249   5.8619   3.9014   2.4177   3.9014   2.4177  ?   ?    17.249   5.8619  ?   ?       ?      ? 
1 1 1  -24   46   12 f   16.302   5.8677   3.4253   2.4484   3.4253   2.4484  ?   ?    16.302   5.8677  ?   ?       ?      ? 
1 1 1  -24   46   13 o   11.512   5.4996  -2.1258   3.5297  -2.1258   3.5297  ?   ?    11.512   5.4996  ?   ?       ?      ? 
1 1 1  -24   46   14 o   15.082   5.9649   2.8293   2.6604   2.8293   2.6604  ?   ?    15.082   5.9649  ?   ?       ?      ? 
1 1 1  -24   47    1 o   15.572   7.2113   0.9892   5.3361   0.9892   5.3361  ?   ?    15.572   7.2113  ?   ?       ?      ? 
1 1 1  -24   47    2 o   23.076   6.3918   10.341   3.0304   9.5355   5.8706   11.200   6.2638   22.441   8.8656   23.710   9.2099 -1.268827 12.78359 
1 1 1  -24   47    3 o   14.229   4.7015  -0.0322   2.1669   0.4762   3.3331  -0.9769   6.1931   13.280   5.9764   15.179   7.2593 -1.898852 9.402937 
1 1 1  -24   47    4 o   15.661   5.1980   0.3631   2.6923  -2.9983   4.5066   5.3514   6.6877   12.540   6.0442   18.782   8.4584 -6.242102 10.39599 
1 1 1  -24   47    5 o   12.704   4.3690  -2.9262   2.2131  -1.8155   3.3331  -5.1210   6.5864   11.509   5.4377   13.899   6.8400 -2.389865 8.738066 
1 1 1  -24   47    6 o   12.384   4.8130   1.5176   1.7111   1.5176   1.7111  ?   ?    12.384   4.8130  ?   ?       ?      ? 
1 1 1  -24   47    7 o   12.511   4.9141   1.5329   1.7940   1.5329   1.7940  ?   ?    12.511   4.9141  ?   ?       ?      ? 
1 1 1  -24   47    8 o   19.706   6.1628   5.3084   2.6941   5.3084   2.6941  ?   ?    19.706   6.1628  ?   ?       ?      ? 
1 1 1  -24   47    9 o   14.725   5.1535   2.6327   1.8770   2.6327   1.8770  ?   ?    14.725   5.1535  ?   ?       ?      ? 
1 1 1  -24   47   10 o   11.845   4.9431   1.0506   1.9507   1.0506   1.9507  ?   ?    11.845   4.9431  ?   ?       ?      ? 
1 1 1  -24   47   11 o   12.519   5.7100   0.0707   3.1949   0.0707   3.1949  ?   ?    12.519   5.7100  ?   ?       ?      ? 
1 1 1  -24   48    1 o   23.121   8.2723   9.5263   4.8599   9.5263   4.8599  ?   ?    23.121   8.2723  ?   ?       ?      ? 
1 1 1  -24   48    2 o   17.645   5.4342   3.6169   2.2982  -0.3103   3.5881   10.614   6.3928   12.832   5.9311   22.458   9.1074 -9.626254 10.86846 
1 1 1  -24   48    3 o   17.153   5.4430   3.0801   2.8153  -0.7741   5.4251   7.2376   5.8522   14.438   6.8763   19.868   8.4392 -5.429093 10.88595 
1 1 1  -24   48    4 o   16.026   5.3024   1.6728   2.8993   1.6036   4.7954   1.7787   7.3329   15.348   6.9994   16.703   7.9669 -1.354379 10.60483 
1 1 1  -24   48    5 o   13.731   4.4399   0.5751   1.8806   0.6083   3.2133   0.5284   4.5343   13.077   5.8775   14.385   6.6562 -1.307902 8.879727 
1 1 1  -24   48    6 o   14.208   4.8813   2.4453   1.6773   2.4453   1.6773  ?   ?    14.208   4.8813  ?   ?       ?      ? 
1 1 1  -24   48    7 o   8.5218   3.7644  -0.0614   1.2595  -0.0614   1.2595  ?   ?    8.5218   3.7644  ?   ?       ?      ? 
1 1 1  -23    0    1 o  146.138   2.3989  213.848   7.0072  213.848   7.0072  213.848   7.0072  146.138   2.3989  146.138   2.3989 0.000000 0.000000 
1 1 1  -23    0    2 o  131.609   2.2668  173.445   5.9627  173.445   5.9627  173.445   5.9627  131.609   2.2668  131.609   2.2668 0.000000 0.000000 
1 1 1  -23    0    3 o  139.240   2.3832  194.147   6.6324  194.147   6.6324  194.147   6.6324  139.240   2.3832  139.240   2.3832 0.000000 0.000000 
1 1 1  -23    0    4 f   66.517   2.0247   44.384   2.6880   44.384   2.6880   44.384   2.6880   66.517   2.0247   66.517   2.0247 0.000000 0.000000 
1 1 1  -23    0    5 o   80.862   2.0564   65.538   3.3208   65.538   3.3208   65.538   3.3208   80.862   2.0564   80.862   2.0564 0.000000 0.000000 
1 1 1  -23    0    6 o   31.944   2.9414   10.469   1.8493   10.469   1.8493   10.469   1.8493   31.944   2.9414   31.944   2.9414 0.000000 0.000000 
1 1 1  -23    0    7 o   17.180   6.0002   3.8707   1.8616   3.8707   1.8616   3.8707   1.8616   17.180   6.0002   17.180   6.0002 0.000000 0.000000 
1 1 1  -23    0    8 o   55.014   2.0697   30.407   2.2702   30.407   2.2702   30.407   2.2702   55.014   2.0697   55.014   2.0697 0.000000 0.000000 
1 1 1  -23    0    9 o  125.375   2.3295  157.437   5.8368  157.437   5.8368  157.437   5.8368  125.375   2.3295  125.375   2.3295 0.000000 0.000000 
1 1 1  -23    0   10 o   93.769   2.2108   88.117   4.1411   88.117   4.1411   88.117   4.1411   93.769   2.2108   93.769   2.2108 0.000000 0.000000 
1 1 1  -23    0   11 o   9.8456   5.3154   1.3947   1.4377   1.3947   1.4377   1.3947   1.4377   9.8456   5.3154   9.8456   5.3154 0.000000 0.000000 
1 1 1  -23    0   12 o   32.559   2.5548   10.804   1.6435   10.804   1.6435   10.804   1.6435   32.559   2.5548   32.559   2.5548 0.000000 0.000000 
1 1 1  -23    0   13 o   11.409   5.9697   1.9139   1.7695   1.9139   1.7695   1.9139   1.7695   11.409   5.9697   11.409   5.9697 0.000000 0.000000 
1 1 1  -23    0   14 o  170.761   2.8460  292.190   9.7137  292.190   9.7137  292.190   9.7137  170.761   2.8460  170.761   2.8460 0.000000 0.000000 
1 1 1  -23    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    0   17 o   77.828   1.9804   60.749   3.0781   60.749   3.0781   60.749   3.0781   77.828   1.9804   77.828   1.9804 0.000000 0.000000 
1 1 1  -23    0   18 o   54.918   2.1496   30.336   2.3531   30.336   2.3531   30.336   2.3531   54.918   2.1496   54.918   2.1496 0.000000 0.000000 
1 1 1  -23    0   19 o  140.312   2.4176  197.434   6.7799  197.434   6.7799  197.434   6.7799  140.312   2.4176  140.312   2.4176 0.000000 0.000000 
1 1 1  -23    0   20 o   69.458   1.9294   48.421   2.6757   48.421   2.6757   48.421   2.6757   69.458   1.9294   69.458   1.9294 0.000000 0.000000 
1 1 1  -23    0   21 o   29.432   3.5181   9.0716   2.0214   9.0716   2.0214   9.0716   2.0214   29.432   3.5181   29.432   3.5181 0.000000 0.000000 
1 1 1  -23    0   22 o   29.306   2.5146   8.8013   1.4531   8.8013   1.4531   8.8013   1.4531   29.306   2.5146   29.306   2.5146 0.000000 0.000000 
1 1 1  -23    0   23 o  117.803   2.3896  139.370   5.6248  139.370   5.6248  139.370   5.6248  117.803   2.3896  117.803   2.3896 0.000000 0.000000 
1 1 1  -23    0   24 f   3.9561   2.8517  -1.4223   0.9953  -1.4223   0.9953  -1.4223   0.9953   3.9561   2.8517   3.9561   2.8517 0.000000 0.000000 
1 1 1  -23    0   25 o   37.513   2.2650   14.273   1.6865   14.273   1.6865   14.273   1.6865   37.513   2.2650   37.513   2.2650 0.000000 0.000000 
1 1 1  -23    0   26 o   6.6562   4.4724  -0.4977   1.6282  -0.4977   1.6282  -0.4977   1.6282   6.6562   4.4724   6.6562   4.4724 0.000000 0.000000 
1 1 1  -23    0   27 o   78.789   2.0266   62.423   3.1887   62.423   3.1887   62.423   3.1887   78.789   2.0266   78.789   2.0266 0.000000 0.000000 
1 1 1  -23    0   28 o   9.0607   5.1447   1.1428   1.4254   1.1428   1.4254   1.1428   1.4254   9.0607   5.1447   9.0607   5.1447 0.000000 0.000000 
1 1 1  -23    0   29 o   18.666   6.0592   4.5466   1.9937   4.5466   1.9937   4.5466   1.9937   18.666   6.0592   18.666   6.0592 0.000000 0.000000 
1 1 1  -23    0   30 o   38.567   2.8426   15.280   2.1688   15.280   2.1688   15.280   2.1688   38.567   2.8426   38.567   2.8426 0.000000 0.000000 
1 1 1  -23    0   31 f   69.424   2.4381   48.820   3.3761   48.820   3.3761   48.820   3.3761   69.424   2.4381   69.424   2.4381 0.000000 0.000000 
1 1 1  -23    0   32 o   54.707   2.2175   30.333   2.4177   30.333   2.4177   30.333   2.4177   54.707   2.2175   54.707   2.2175 0.000000 0.000000 
1 1 1  -23    0   33 o   19.422   6.9458   5.2961   2.4576   5.2961   2.4576   5.2961   2.4576   19.422   6.9458   19.422   6.9458 0.000000 0.000000 
1 1 1  -23    0   34 o   6.7024   4.6111  -0.9308   1.9169  -0.9308   1.9169  -0.9308   1.9169   6.7024   4.6111   6.7024   4.6111 0.000000 0.000000 
1 1 1  -23    0   35 o   37.000   3.2484   14.355   2.3685   14.355   2.3685   14.355   2.3685   37.000   3.2484   37.000   3.2484 0.000000 0.000000 
1 1 1  -23    0   36 o   15.320   6.2910   3.5574   1.8954   3.5574   1.8954   3.5574   1.8954   15.320   6.2910   15.320   6.2910 0.000000 0.000000 
1 1 1  -23    0   37 o   19.240   5.4617   4.7862   1.8186   4.7862   1.8186   4.7862   1.8186   19.240   5.4617   19.240   5.4617 0.000000 0.000000 
1 1 1  -23    0   38 o   5.4205   3.8054  -1.1674   1.4807  -1.1674   1.4807  -1.1674   1.4807   5.4205   3.8054   5.4205   3.8054 0.000000 0.000000 
1 1 1  -23    0   39 o   22.976   4.9479   6.3590   1.9937   6.3590   1.9937   6.3590   1.9937   22.976   4.9479   22.976   4.9479 0.000000 0.000000 
1 1 1  -23    1    1 o  103.945   1.8161   0.0000   0.0000  ?   ?   108.110   3.7755  ?   ?   103.945   1.8161      ?      ? 
1 1 1  -23    1    2 o  101.764   1.5050  103.783   2.1618  109.959   4.2916   97.514   4.3561  104.822   2.0471   98.706   2.2066 6.115730 3.009928 
1 1 1  -23    1    3 o  135.596   1.5462  184.027   2.9643  177.601   5.8798  190.559   5.9781  133.208   2.2070  137.984   2.1662 -4.776093 3.092467 
1 1 1  -23    1    4 o  230.895   2.2584  532.552   7.3546  491.882   13.922  578.095   15.590  221.585   3.1415  240.206   3.2452 -18.62062 4.516706 
1 1 1  -23    1    5 o  144.843   1.6409  209.723   3.3543  217.562   7.0349  202.580   6.4113  147.423   2.3860  142.264   2.2533 5.158524 3.281789 
1 1 1  -23    1    6 o   42.713   1.6399   18.087   0.9819   15.658   1.7818   21.068   2.1873   39.551   2.2525   45.875   2.3839 -6.323864 3.279734 
1 1 1  -23    1    7 o  233.006   2.4646  544.253   8.1180  538.669   16.441  549.700   16.036  231.816   3.5462  234.197   3.4236 -2.380615 4.929145 
1 1 1  -23    1    8 o   31.539   2.1137   9.8767   0.9353   8.4480   1.7080   11.606   2.0675   29.041   2.9407   34.037   3.0370 -4.996090 4.227457 
1 1 1  -23    1    9 o   12.207   3.3531   0.9271   0.8264   0.9185   1.5483   0.9370   1.7725   11.900   4.5879   12.514   4.8914 -0.6137819 6.706289 
1 1 1  -23    1   10 o  168.005   1.9183  281.960   4.5402  268.659   8.5340  297.081   9.7014  163.792   2.6051  172.217   2.8166 -8.425598 3.836667 
1 1 1  -23    1   11 o  109.432   3.4627  120.078   7.5786  120.078   7.5786  ?   ?   109.432   3.4627  ?   ?       ?      ? 
1 1 1  -23    1   12 f  148.410   1.6975  219.917   3.5497  234.166   7.5848  207.381   6.6724  152.908   2.4802  143.911   2.3182 8.996704 3.394909 
1 1 1  -23    1   13 o  118.181   1.5380  139.754   2.5688  147.284   5.2746  132.606   5.0074  121.282   2.1745  115.080   2.1756 6.202019 3.075999 
1 1 1  -23    1   14 o  207.013   3.2291   0.0000   0.0000  ?   ?   429.889   13.369  ?   ?   207.013   3.2291      ?      ? 
1 1 1  -23    1   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    1   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    1   17 o   89.159   1.4829   79.728   1.8669   81.860   3.6557   77.503   3.8154   90.385   2.0223   87.933   2.1695 2.451180 2.965865 
1 1 1  -23    1   18 o  202.370   2.2490  411.827   6.4278  411.872   12.485  411.780   13.250  202.415   3.0839  202.325   3.2743 0.8999634E-01 4.497968 
1 1 1  -23    1   19 o  126.450   1.7544  160.571   3.1363  154.463   6.2269  166.770   6.3191  124.021   2.5104  128.880   2.4516 -4.858444 3.508900 
1 1 1  -23    1   20 o   38.918   1.8836   15.207   1.0325   14.896   1.9507   15.557   2.1934   38.505   2.5330   39.330   2.7884 -0.8249702 3.767188 
1 1 1  -23    1   21 o   54.954   1.4741   30.359   1.1413   31.414   2.2026   29.224   2.3685   55.958   1.9681   53.950   2.1951 2.007339 2.948199 
1 1 1  -23    1   22 o   42.137   1.3702   17.596   0.8074   14.653   1.4500   21.292   1.8217   38.216   1.8971   46.059   1.9776 -7.843582 2.740398 
1 1 1  -23    1   23 o   20.740   2.3599   4.4340   0.6710   4.7370   1.2933   4.1073   1.3947   21.661   2.9853   19.819   3.6557 1.841764 4.719814 
1 1 1  -23    1   24 o   16.707   3.0312   2.9127   0.7386   4.1411   1.5821   1.8371   1.3855   19.799   4.1305   13.616   4.4375 6.183552 6.062396 
1 1 1  -23    1   25 o   67.492   1.4641   45.238   1.3805   52.943   3.1396   39.193   2.4637   72.539   2.1641   62.445   1.9727 10.09455 2.928283 
1 1 1  -23    1   26 o   28.597   2.6720   8.8068   0.9845   11.446   1.8770   5.8952   2.0705   33.639   2.7899   23.554   4.5579 10.08531 5.343966 
1 1 1  -23    1   27 o   27.813   2.7146   7.8939   1.0582   6.3959   1.9661   9.6399   2.2917   24.951   3.9398   30.674   3.7356 -5.722233 5.429273 
1 1 1  -23    1   28 f   77.477   1.5644   60.623   1.7139   59.836   3.3884   61.428   3.4683   76.972   2.2011   77.981   2.2238 -1.008812 3.128894 
1 1 1  -23    1   29 o   18.193   3.6849   3.6221   0.9955   3.8769   1.8125   3.3116   2.2088   18.822   4.7992   17.564   5.5930 1.258112 7.369798 
1 1 1  -23    1   30 o   22.239   2.7459   5.2918   0.8214   7.6769   1.7695   3.2256   1.5329   27.307   3.2399   17.171   4.4342 10.13665 5.491723 
1 1 1  -23    1   31 o   35.953   2.3555   13.504   1.1776   11.723   2.4760   15.120   2.2456   33.531   3.6921   38.375   2.9259 -4.843342 4.710909 
1 1 1  -23    1   32 o   45.156   1.7096   20.781   1.0806   16.546   2.0398   25.553   2.2979   40.224   2.5356   50.088   2.2938 -9.864231 3.419186 
1 1 1  -23    1   33 o   14.349   3.5548   1.5686   0.9533  -0.2703   1.6097   4.2394   2.3378   9.6259   4.2535   19.072   5.6968 -9.445784 7.109521 
1 1 1  -23    1   34 o   49.576   1.9549   25.489   1.3685   23.756   2.7218   27.242   2.7525   47.828   2.8454   51.324   2.6815 -3.496357 3.909806 
1 1 1  -23    1   35 o   32.844   2.4414   11.420   1.1087   11.333   1.9784   11.532   2.5221   32.926   3.0043   32.762   3.8491 0.1637535 4.882755 
1 1 1  -23    1   36 o   15.894   3.3366   2.8172   0.8825   4.5681   1.8155   1.1612   1.7172   19.789   4.6590   11.999   4.7776 7.790516 6.673255 
1 1 1  -23    1   37 o   18.123   3.3949   3.9613   0.9569   2.0459   1.9046   5.8952   1.9231   13.751   5.1436   22.494   4.4324 -8.743023 6.789876 
1 1 1  -23    1   38 o   24.970   3.0705   7.2070   1.0398   9.5539   2.1995   5.1026   1.9722   29.422   3.7380   20.518   4.8722 8.903437 6.140927 
1 1 1  -23    1   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    2    1 o  209.395   3.0545   0.0000   0.0000  ?   ?   439.213   12.792  ?   ?   209.395   3.0545      ?      ? 
1 1 1  -23    2    2 o  243.674   2.4845  590.734   8.4943  659.761   18.791  533.793   15.501  256.545   3.6624  230.803   3.3581 25.74211 4.968921 
1 1 1  -23    2    3 o  264.435   2.6346  700.945   9.8506  722.749   19.931  679.640   19.476  268.503   3.7115  260.367   3.7402 8.135803 5.269194 
1 1 1  -23    2    4 o   92.210   1.4449   85.206   1.8800   92.191   3.7755   78.278   3.7448   95.982   1.9668   88.438   2.1172 7.543648 2.889732 
1 1 1  -23    2    5 o  276.001   2.5257  761.854   9.8363  811.585   20.745  717.013   18.705  284.534   3.6455  267.469   3.4967 17.06500 5.051406 
1 1 1  -23    2    6 o  199.758   2.9112   0.0000   0.0000  ?   ?   399.667   11.631  ?   ?   199.758   2.9112      ?      ? 
1 1 1  -23    2    7 o   71.180   1.4169   50.762   1.4226   52.245   2.7617   49.186   2.9338   72.256   1.9111   70.103   2.0925 2.152557 2.833823 
1 1 1  -23    2    8 o  308.280   2.9154  949.222   12.651  874.500   23.553  1035.93   27.332  295.264   3.9885  321.296   4.2533 -26.03174 5.830833 
1 1 1  -23    2    9 o   29.666   2.3984   8.9036   0.9915   7.1055   1.9722   10.721   1.9937   26.620   3.7044   32.713   3.0473 -6.093287 4.796756 
1 1 1  -23    2   10 o   87.793   1.3679   76.541   1.6712   71.593   2.9737   82.889   3.8154   84.585   1.7578   91.001   2.0964 -6.416008 2.735806 
1 1 1  -23    2   11 o  133.385   1.9317  183.042   3.2114  161.415   8.6385  195.840   5.1118  126.882   3.4041  139.889   1.8271 -13.00796 3.863474 
1 1 1  -23    2   12 o  173.133   1.9750  300.311   4.8338  301.996   9.8396  298.684   9.5017  173.606   2.8339  172.661   2.7515 0.9445648 3.949930 
1 1 1  -23    2   13 o  170.843   1.9562  288.812   4.6568  255.830   8.2452  331.613   10.700  159.800   2.5799  181.886   2.9413 -22.08545 3.912435 
1 1 1  -23    2   14 f   34.788   1.8487   12.546   0.8657   9.1361   1.8524   15.538   1.6251   30.183   3.0687   39.393   2.0627 -9.210148 3.697454 
1 1 1  -23    2   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    2   16 o   50.023   1.5122   24.987   1.0608   26.216   2.3255   23.955   1.9507   51.144   2.2735   48.902   1.9945 2.242371 3.024386 
1 1 1  -23    2   17 f  103.835   1.4043  108.031   2.0552  108.051   3.9260  108.008   4.3131  103.855   1.8901  103.815   2.0773 0.3986359E-01 2.808511 
1 1 1  -23    2   18 o   34.523   1.7086   12.034   0.8257   13.148   1.5852   10.823   1.7234   36.212   2.1887   32.835   2.6243 3.377243 3.417247 
1 1 1  -23    2   19 o  108.767   1.5059  118.484   2.3127  112.936   4.4329  124.536   4.8353  106.115   2.0887  111.418   2.1699 -5.303452 3.011849 
1 1 1  -23    2   20 o  104.872   1.5985  110.313   2.3679  113.225   4.9091  107.600   4.5742  106.199   2.3112  103.545   2.2088 2.653992 3.196971 
1 1 1  -23    2   21 o   51.302   1.4605   26.393   1.0542   26.075   1.9845   26.754   2.2487   50.982   1.9463   51.621   2.1781 -0.6386986 2.920961 
1 1 1  -23    2   22 o   28.817   2.2091   8.8186   0.8336   5.2531   1.7080   12.217   1.6282   22.770   3.7507   34.864   2.3350 -12.09445 4.418127 
1 1 1  -23    2   23 o   92.627   1.4935   86.526   1.9460   78.926   3.9752   93.816   3.8123   88.599   2.2433   96.655   1.9721 -8.056076 2.986953 
1 1 1  -23    2   24 o   36.659   1.7623   13.492   0.8999   13.959   2.0214   13.117   1.6220   37.205   2.7165   36.114   2.2457 1.091225 3.524583 
1 1 1  -23    2   25 o   42.377   1.6575   18.103   0.9921   17.369   2.0060   18.822   1.9630   41.517   2.4159   43.238   2.2700 -1.721085 3.315070 
1 1 1  -23    2   26 o   32.752   2.3180   10.897   1.0735   10.992   2.1719   10.804   2.1228   32.889   3.3019   32.615   3.2543 0.2741280 4.636053 
1 1 1  -23    2   27 o   44.111   1.9676   19.799   1.2204   18.082   2.5006   21.436   2.3839   42.196   2.9631   46.027   2.5897 -3.831097 3.935269 
1 1 1  -23    2   28 o   37.793   1.8586   14.532   0.9885   13.477   2.0306   15.532   1.9261   36.419   2.7878   39.167   2.4589 -2.747238 3.717253 
1 1 1  -23    2   29 o   47.802   1.9485   23.445   1.3021   20.413   2.6849   26.299   2.5283   44.699   3.0034   50.906   2.4832 -6.207939 3.897012 
1 1 1  -23    2   30 o   16.755   3.4752   3.0510   0.9102   1.9630   2.1320   3.8615   1.5882   14.691   5.4524   18.819   4.3103 -4.128437 6.950307 
1 1 1  -23    2   31 o   43.762   2.0249   19.682   1.2495   21.154   2.4791   18.186   2.5190   45.466   2.7263   42.057   2.9948 3.408482 4.049877 
1 1 1  -23    2   32 o   48.584   1.6712   23.815   1.1288   21.713   1.9937   26.557   2.6020   46.219   2.1568   50.950   2.5535 -4.731415 3.342484 
1 1 1  -23    2   33 o   59.601   1.9907   36.590   1.6734   39.687   3.5482   33.826   3.1672   61.948   2.8638   57.254   2.7659 4.693523 3.981460 
1 1 1  -23    2   34 o   39.920   2.3458   16.882   1.2864   15.848   2.9030   17.704   2.3101   38.527   3.7676   41.313   2.7959 -2.785809 4.691659 
1 1 1  -23    2   35 o   33.704   2.6414   12.517   1.1923   15.351   2.2303   9.2621   2.5620   38.369   2.9063   29.039   4.4115 9.330788 5.282776 
1 1 1  -23    2   36 o   25.374   2.5598   6.8841   0.9102   6.1102   1.6497   7.8367   2.0306   23.880   3.4541   26.868   3.7789 -2.988068 5.119654 
1 1 1  -23    2   37 o   25.427   2.7907   7.1710   1.0016   7.7691   2.1012   6.6263   1.9139   26.418   3.9769   24.436   3.9161 1.982523 5.581327 
1 1 1  -23    2   38 o   17.890   3.9156   4.0810   1.1251   3.1826   2.5774   4.7770   1.9968   16.077   5.9894   19.704   5.0452 -3.626770 7.831120 
1 1 1  -23    2   39 o   28.578   2.9491   9.2996   1.1830   9.7321   2.5682   8.9303   2.1934   28.961   4.4338   28.195   3.8897 0.7663670 5.898167 
1 1 1  -23    3    1 o  100.384   1.4625  100.914   2.0738  103.634   4.0796   98.101   4.2179  101.763   2.0045   99.005   2.1301 2.758392 2.924951 
1 1 1  -23    3    2 f  225.871   3.3995   0.0000   0.0000  ?   ?   511.260   15.357  ?   ?   225.871   3.3995      ?      ? 
1 1 1  -23    3    3 o   89.192   1.5262   79.545   1.9207   88.182   3.9813   71.495   3.7110   93.866   2.1207   84.517   2.1954 9.349266 3.052421 
1 1 1  -23    3    4 o   24.943   2.5568   6.2322   0.8502   4.0212   1.4961   9.1423   1.9692   19.679   3.9402   30.207   3.2595 -10.52736 5.113665 
1 1 1  -23    3    5 o  263.899   2.5754  697.895   9.6003  689.365   18.610  706.984   19.830  262.250   3.5482  265.547   3.7338 -3.296631 5.150764 
1 1 1  -23    3    6 f  108.780   1.5026  118.656   2.3055  127.595   4.5834  109.609   4.6387  112.914   2.0296  104.646   2.2164 8.268494 3.005272 
1 1 1  -23    3    7 o  215.625   2.1657  461.794   6.5459  412.462   11.879  522.341   14.580  202.925   2.9270  228.325   3.1927 -25.40002 4.331419 
1 1 1  -23    3    8 o  203.908   2.9333   0.0000   0.0000  ?   ?   416.483   11.962  ?   ?   203.908   2.9333      ?      ? 
1 1 1  -23    3    9 f  177.398   2.0376  311.560   5.0459  357.359   11.498  275.746   8.9917  188.863   3.0441  165.933   2.7094 22.93004 4.075271 
1 1 1  -23    3   10 o  107.165   1.5711  114.997   2.3737  101.898   4.6234  128.818   4.8783  100.888   2.2913  113.442   2.1501 -12.55399 3.142181 
1 1 1  -23    3   11 o  139.642   2.1744  191.963   3.9457  210.229   10.626  181.174   6.2761  144.767   3.6700  134.516   2.3328 10.25096 4.348720 
1 1 1  -23    3   12 o  191.770   2.0760  367.023   5.6066  400.284   12.067  338.156   10.472  199.840   3.0191  183.701   2.8504 16.13904 4.152097 
1 1 1  -23    3   13 f   8.8099   2.7849  -0.7391   0.6605   0.2734   1.7203  -1.3701   1.0721   11.192   4.6546   6.4275   3.0591 4.764833 5.569866 
1 1 1  -23    3   14 o  232.289   2.4789  541.349   8.1380  555.260   16.724  528.162   15.852  235.182   3.5555  229.396   3.4550 5.785690 4.957740 
1 1 1  -23    3   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    3   16 o  163.174   1.9988  263.478   4.5485  310.622   10.439  227.073   8.0609  175.899   2.9672  150.448   2.6790 25.45071 3.997662 
1 1 1  -23    3   17 o   76.093   1.3900   57.618   1.4812   53.229   2.6880   63.007   3.2993   72.896   1.8437   79.290   2.0805 -6.394875 2.779922 
1 1 1  -23    3   18 o   85.338   1.3213   72.977   1.5944   71.611   3.1887   74.342   3.1887   84.538   1.8860   86.138   1.8509 -1.600098 2.642505 
1 1 1  -23    3   19 o  101.305   1.4640  102.980   2.0959   98.722   4.1994  107.222   4.1841   99.207   2.1165  103.403   2.0232 -4.196449 2.927939 
1 1 1  -23    3   20 f  105.750   2.1715   0.0000   0.0000  ?   ?   112.220   4.5926  ?   ?   105.750   2.1715      ?      ? 
1 1 1  -23    3   21 o   54.771   1.3917   29.927   1.0682   32.293   2.3654   27.980   1.9476   56.722   2.0851   52.819   1.8437 3.902378 2.783323 
1 1 1  -23    3   22 o   68.706   1.3409   47.215   1.2825   48.832   2.8877   45.923   2.3071   69.739   2.0704   67.674   1.7046 2.065094 2.681771 
1 1 1  -23    3   23 o   30.002   1.9312   8.9618   0.8071   10.264   1.8555   7.9595   1.4285   31.890   2.9092   28.114   2.5405 3.775961 3.862371 
1 1 1  -23    3   24 o   41.177   1.6048   17.054   0.9256   17.083   2.0122   17.028   1.7142   41.191   2.4425   41.163   2.0822 0.2846146E-01 3.209532 
1 1 1  -23    3   25 o   44.625   1.6687   19.916   1.0243   27.909   2.3009   13.501   1.8463   52.662   2.1846   36.589   2.5230 16.07242 3.337361 
1 1 1  -23    3   26 o   55.980   1.7093   31.623   1.3521   31.036   2.7494   32.191   2.6604   55.456   2.4789   56.504   2.3541 -1.047752 3.418615 
1 1 1  -23    3   27 o   45.055   1.8465   20.542   1.1763   20.051   2.3163   21.049   2.3900   44.509   2.6020   45.600   2.6206 -1.090748 3.692998 
1 1 1  -23    3   28 o   31.385   2.2111   10.060   0.9759   11.640   2.0152   8.5770   1.8924   33.804   2.9807   28.965   3.2666 4.839405 4.422159 
1 1 1  -23    3   29 o   8.7268   2.7334  -0.4258   0.6408  -0.8970   1.0844   0.2550   1.5667   6.9871   3.2415   10.466   4.4022 -3.479252 5.466862 
1 1 1  -23    3   30 o   34.162   2.4034   12.065   1.1559   11.738   2.4177   12.365   2.2149   33.655   3.5918   34.669   3.1943 -1.013966 4.806756 
1 1 1  -23    3   31 o   37.681   1.9555   14.648   0.9877   15.151   1.6865   13.938   2.3839   38.635   2.1827   36.727   3.2454 1.907703 3.911085 
1 1 1  -23    3   32 o   13.511   3.4779   1.7172   0.8694   2.0951   1.7388   1.3394   1.7388   14.308   4.9646   12.714   4.8719 1.593645 6.955775 
1 1 1  -23    3   33 o   37.112   2.6444   14.831   1.3464   18.220   2.6358   11.293   2.7525   41.823   3.1511   32.401   4.2476 9.422035 5.288857 
1 1 1  -23    3   34 f   54.618   1.8362   31.018   1.4002   34.124   2.6788   27.617   2.9338   57.675   2.3223   51.561   2.8449 6.113430 3.672444 
1 1 1  -23    3   35 o   28.646   2.5146   8.6315   1.0004   11.412   2.2518   6.4082   1.8002   32.809   3.4317   24.482   3.6765 8.326466 5.029225 
1 1 1  -23    3   36 f   44.412   1.9570   20.539   1.2232   23.682   2.6235   17.793   2.2917   47.589   2.7564   41.235   2.7788 6.353939 3.914026 
1 1 1  -23    3   37 o   17.796   3.6396   3.6595   1.0320   6.5649   2.4238   1.5053   1.7971   23.010   5.3614   12.583   4.9237 10.42711 7.279241 
1 1 1  -23    3   38 f   48.422   2.3658   25.401   1.6142   26.032   3.4130   24.834   3.0628   48.819   3.4955   48.024   3.1888 0.7950706 4.731503 
1 1 1  -23    3   39 o   15.888   3.2243   2.2279   1.0258  -1.4776   1.9200   6.4788   2.2026   8.8049   4.1497   22.972   4.9361 -14.16683 6.448640 
1 1 1  -23    4    1 o  156.719   2.4159   0.0000   0.0000  ?   ?   245.874   7.5725  ?   ?   156.719   2.4159      ?      ? 
1 1 1  -23    4    2 o  146.355   1.6374  214.405   3.3881  206.438   6.7092  222.532   6.8444  143.607   2.3360  149.102   2.2952 -5.495453 3.274863 
1 1 1  -23    4    3 o  194.136   1.9290  377.019   5.2911  396.211   10.946  359.061   10.242  198.911   2.7514  189.361   2.7044 9.550171 3.857929 
1 1 1  -23    4    4 o   62.222   1.4469   38.562   1.2678   43.217   2.7279   34.520   2.3685   65.713   2.0756   58.732   2.0164 6.981659 2.893801 
1 1 1  -23    4    5 o  208.874   2.9143   0.0000   0.0000  ?   ?   436.979   12.174  ?   ?   208.874   2.9143      ?      ? 
1 1 1  -23    4    6 o  220.860   3.1790   0.0000   0.0000  ?   ?   488.727   14.042  ?   ?   220.860   3.1790      ?      ? 
1 1 1  -23    4    7 o  249.702   2.5523  618.602   8.8466  569.035   15.575  683.771   20.478  238.300   3.2680  261.104   3.9214 -22.80418 5.104606 
1 1 1  -23    4    8 o   18.584   3.2197   3.5577   0.8741   1.9599   1.6527   5.3514   1.8555   14.441   4.8467   22.728   4.2398 -8.286305 6.439385 
1 1 1  -23    4    9 o  118.029   1.5350  139.436   2.5608  146.605   5.1917  132.458   5.0534  121.024   2.1449  115.034   2.1965 5.989761 3.070051 
1 1 1  -23    4   10 o   84.578   1.5147   71.629   1.8107   73.031   3.5819   70.195   3.6618   85.417   2.0967   83.739   2.1864 1.678085 3.029336 
1 1 1  -23    4   11 o  120.202   1.9742  143.589   3.1574  150.553   8.0210  139.069   5.2070  122.545   3.2727  117.860   2.2090 4.685074 3.948427 
1 1 1  -23    4   12 o   71.735   1.7815   51.502   2.5559   51.502   2.5559  ?   ?    71.735   1.7815  ?   ?       ?      ? 
1 1 1  -23    4   13 o  232.963   2.3629  543.865   7.7596  532.417   14.739  556.591   16.386  230.408   3.1986  235.518   3.4787 -5.110321 4.725702 
1 1 1  -23    4   14 o   57.712   1.8208   33.255   1.4715   34.861   3.2471   31.924   2.6911   58.973   2.7530   56.451   2.3835 2.521854 3.641505 
1 1 1  -23    4   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    4   16 o   72.508   1.3002   52.415   1.3278   58.856   2.8508   46.799   2.4852   76.657   1.8595   68.358   1.8178 8.299324 2.600386 
1 1 1  -23    4   17 o   77.190   1.3820   59.605   1.5064   63.117   3.1457   56.377   2.8907   79.367   1.9818   75.014   1.9268 4.353096 2.764050 
1 1 1  -23    4   18 o   75.850   1.4246   57.630   1.5273   60.085   3.1365   55.299   2.9768   77.423   2.0256   74.277   2.0038 3.145699 2.849261 
1 1 1  -23    4   19 o  180.445   1.9489  325.074   4.9412  367.048   10.835  289.883   9.0839  191.052   2.8356  169.838   2.6743 21.21416 3.897738 
1 1 1  -23    4   20 o   67.505   1.2979   45.605   1.2326   53.182   2.5958   38.753   2.3470   72.840   1.7819   62.169   1.8876 10.67052 2.595787 
1 1 1  -23    4   21 o   94.243   1.5539   88.611   2.0586   99.711   4.5005   79.254   3.7939   99.636   2.2585   88.850   2.1350 10.78593 3.107865 
1 1 1  -23    4   22 o   82.364   1.4713   68.110   1.7122   68.564   3.5174   67.679   3.3362   82.624   2.1286   82.105   2.0317 0.5189743 2.942540 
1 1 1  -23    4   23 o   90.449   1.5772   82.224   2.0166   78.996   3.9506   85.589   4.1195   88.637   2.2285   92.260   2.2326 -3.623497 3.154468 
1 1 1  -23    4   24 o   46.182   1.6468   21.337   1.0694   23.679   2.3316   19.354   1.9753   48.500   2.4038   43.865   2.2516 4.635044 3.293587 
1 1 1  -23    4   25 o   37.456   2.1069   14.077   1.1029   17.695   2.4361   11.084   2.0152   41.826   2.9122   33.086   3.0455 8.740482 4.213755 
1 1 1  -23    4   26 o   14.379   2.4161   1.6064   0.6517   4.5926   1.4377  -0.8694   1.1919   21.248   3.3832   7.5096   3.4502 13.73808 4.832183 
1 1 1  -23    4   27 o   28.052   2.1023   7.8044   0.8143   9.7505   1.9569   6.4174   1.3947   30.947   3.1617   25.158   2.7719 5.788624 4.204701 
1 1 1  -23    4   28 o   61.253   1.8495   38.054   1.5987   38.372   3.3300   37.761   3.0751   61.467   2.7088   61.039   2.5189 0.4281120 3.698985 
1 1 1  -23    4   29 o   13.370   3.3937   1.6465   0.8202   1.3640   1.6312   1.9323   1.6497   12.728   4.7603   14.011   4.8383 -1.282548 6.787406 
1 1 1  -23    4   30 o   29.919   2.4080   9.2660   1.0145   10.273   2.0367   8.2667   2.0214   31.592   3.2235   28.247   3.5781 3.345055 4.816002 
1 1 1  -23    4   31 o   13.971   3.2999   2.0128   0.7679   1.7695   1.5206   2.2610   1.5514   13.352   4.6419   14.591   4.6915 -1.239494 6.599760 
1 1 1  -23    4   32 o   52.977   1.6835   28.166   1.2378   33.239   2.9000   24.389   2.1596   56.995   2.5441   48.959   2.2055 8.035671 3.366996 
1 1 1  -23    4   33 o   51.160   1.9294   26.971   1.3947   28.250   2.8846   25.774   2.7003   52.317   2.7569   50.003   2.7001 2.313530 3.858882 
1 1 1  -23    4   34 o   33.740   2.4566   12.023   1.1615   11.744   2.1443   12.352   2.5344   33.452   3.2049   34.028   3.7240 -0.5756264 4.913234 
1 1 1  -23    4   35 o   33.766   2.3027   12.008   1.0977   12.985   2.2948   11.111   2.1043   35.073   3.2715   32.459   3.2415 2.613636 4.605392 
1 1 1  -23    4   36 o   11.032   3.2900   0.4992   0.8345   1.3855   2.0982  -0.0860   1.3855   12.999   5.2398   9.0652   3.9802 3.933896 6.580045 
1 1 1  -23    4   37 f   44.470   2.0944   21.029   1.3171   20.785   2.6296   21.274   2.6388   44.201   2.9747   44.740   2.9491 -0.5393333 4.188764 
1 1 1  -23    4   38 o   41.190   2.2109   18.213   1.2815   18.619   2.7310   17.854   2.4146   41.465   3.2931   40.915   2.9508 0.5507355 4.421736 
1 1 1  -23    4   39 o   11.766   3.5784   0.7412   1.0625   0.5100   2.4484   0.9185   1.8770   11.977   5.2747   11.554   4.8371 0.4229717 7.156815 
1 1 1  -23    5    1 o  110.584   1.4819  121.656   2.2937  113.851   4.1626  131.236   5.1087  106.663   1.9513  114.505   2.2308 -7.841667 2.963763 
1 1 1  -23    5    2 o  191.004   2.8709   0.0000   0.0000  ?   ?   365.390   10.967  ?   ?   191.004   2.8709      ?      ? 
1 1 1  -23    5    3 o  142.408   1.8022  202.656   3.6196  194.120   6.8659  212.174   7.6554  139.248   2.4654  145.568   2.6295 -6.320053 3.604485 
1 1 1  -23    5    4 o  162.248   1.8823  263.176   4.2581  267.903   9.4863  259.326   7.7261  163.548   2.9002  160.949   2.4002 2.599289 3.764538 
1 1 1  -23    5    5 o   34.482   1.9809   11.916   0.9539   9.2559   1.8063   14.893   2.0214   30.398   2.9711   38.566   2.6206 -8.168276 3.961735 
1 1 1  -23    5    6 o   53.353   1.4365   28.499   1.0828   30.336   2.1873   26.699   2.1443   55.057   1.9864   51.650   2.0758 3.407799 2.873052 
1 1 1  -23    5    7 o   40.313   1.6266   16.269   0.9269   17.040   1.8739   15.514   1.8340   41.259   2.2709   39.367   2.3294 1.892773 3.253147 
1 1 1  -23    5    8 o  173.848   2.7743   0.0000   0.0000  ?   ?   302.696   9.6461  ?   ?   173.848   2.7743      ?      ? 
1 1 1  -23    5    9 o  135.889   1.7432  184.889   3.3499  184.556   6.6632  185.226   6.7369  135.766   2.4539  136.011   2.4766 -0.2445068 3.486436 
1 1 1  -23    5   10 o  187.612   2.7864  353.822   6.6970  350.761   17.919  355.648   10.694  186.807   4.7961  188.417   2.8378 -1.610077 5.572752 
1 1 1  -23    5   11 o   66.440   1.7744   43.976   1.4128   44.928   4.2363   43.499   2.1197   66.947   3.1639   65.933   1.6074 1.013580 3.548825 
1 1 1  -23    5   12 o  197.401   2.0714  388.921   5.7606  435.754   12.328  347.842   10.813  208.505   2.9563  186.297   2.9022 22.20827 4.142732 
1 1 1  -23    5   13 o  161.065   1.9526  252.670   4.2832  309.040   10.727  215.203   7.1301  175.558   3.0552  146.572   2.4323 28.98581 3.905181 
1 1 1  -23    5   14 o  248.655   2.6159  619.697   9.1808  670.758   19.274  573.250   17.532  258.406   3.7294  238.904   3.6692 19.50227 5.231768 
1 1 1  -23    5   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    5   16 o  158.463   1.8368  250.514   4.0957  280.679   8.8781  224.680   7.6032  167.259   2.6540  149.667   2.5400 17.59190 3.673611 
1 1 1  -23    5   17 o   17.392   3.0916   3.1900   0.7620   3.6157   1.4162   2.6941   1.6497   18.590   3.9302   16.193   4.7734 2.396807 6.183207 
1 1 1  -23    5   18 o   87.730   1.4430   77.184   1.7894   80.050   3.5789   74.318   3.5789   89.364   2.0024   86.097   2.0784 3.267029 2.886085 
1 1 1  -23    5   19 o   54.950   1.4320   30.254   1.1098   26.932   2.1412   33.829   2.3040   51.818   2.0660   58.082   1.9834 -6.263741 2.863981 
1 1 1  -23    5   20 f   85.951   1.4151   74.105   1.7194   77.485   3.4744   70.794   3.4038   87.895   1.9765   84.008   2.0259 3.886818 2.830294 
1 1 1  -23    5   21 o   30.935   2.0241   9.6381   0.8855   9.5355   1.7664   9.7413   1.7756   30.769   2.8704   31.100   2.8547 -0.3315220 4.048267 
1 1 1  -23    5   22 o   95.365   1.5315   90.331   2.0404  103.720   4.6326   79.792   3.6465  101.585   2.2801   89.145   2.0453 12.44089 3.063019 
1 1 1  -23    5   23 o   21.621   3.0090   4.9408   0.8864   4.6080   1.8217   5.2562   1.7265   20.841   4.4984   22.401   3.9975 -1.559752 6.017936 
1 1 1  -23    5   24 o  113.459   1.7287  129.357   2.7673  136.756   5.8368  122.686   5.2623  116.518   2.5047  110.399   2.3833 6.118568 3.457402 
1 1 1  -23    5   25 o   56.139   1.5155   31.827   1.1965   35.709   2.3962   27.955   2.3900   59.592   2.0105   52.687   2.2681 6.904873 3.030905 
1 1 1  -23    5   26 o   30.576   2.4168   9.5841   1.0339   8.3220   2.1197   10.786   2.0183   28.548   3.7125   32.603   3.0952 -4.055180 4.833509 
1 1 1  -23    5   27 o   49.613   1.4329   24.516   0.9820   27.110   2.3101   22.598   1.7080   51.831   2.2285   47.396   1.8019 4.435745 2.865852 
1 1 1  -23    5   28 o   34.937   2.3081   12.411   1.1069   17.495   2.4791   8.3098   1.9999   41.426   2.9922   28.448   3.5150 12.97874 4.616119 
1 1 1  -23    5   29 o   20.954   3.1835   4.7842   0.9093   4.9674   1.6804   4.5681   1.9814   21.532   4.0508   20.377   4.9123 1.155714 6.367062 
1 1 1  -23    5   30 o   17.142   3.9479   3.1605   1.0930   3.2993   2.3347   3.0382   2.0552   17.493   5.7605   16.790   5.3999 0.7031155 7.895718 
1 1 1  -23    5   31 o   22.315   2.7596   5.2851   0.8528   5.6310   1.7725   4.9643   1.6435   23.190   3.8218   21.441   3.9818 1.749453 5.519142 
1 1 1  -23    5   32 o   43.856   2.0098   19.807   1.2454   19.397   2.5313   20.205   2.4515   43.375   2.9179   44.338   2.7645 -0.9623680 4.019584 
1 1 1  -23    5   33 o   52.460   1.7643   28.248   1.3079   28.100   2.5528   28.404   2.6819   52.349   2.4383   52.570   2.5507 -0.2212067 3.528645 
1 1 1  -23    5   34 o   17.788   3.4784   3.6436   0.9058   4.1195   1.8801   3.2010   1.7480   18.871   4.9282   16.706   4.9101 2.165220 6.956749 
1 1 1  -23    5   35 o   39.186   2.2638   16.069   1.2419   17.793   2.7740   14.672   2.2487   40.954   3.3867   37.418   3.0048 3.536049 4.527542 
1 1 1  -23    5   36 o   52.082   1.8277   27.902   1.3218   31.368   3.0628   25.270   2.3255   54.719   2.7986   49.445   2.3516 5.274265 3.655465 
1 1 1  -23    5   37 o   50.435   1.9680   26.820   1.4020   25.224   2.7034   28.539   2.9123   48.896   2.7644   51.973   2.8017 -3.076733 3.935911 
1 1 1  -23    5   38 o   20.940   3.1407   5.2010   0.9669   2.2917   1.8002   8.5770   2.0890   14.073   5.0347   27.807   3.7561 -13.73415 6.281474 
1 1 1  -23    5   39 o   46.978   1.9012   23.008   1.2408   19.535   2.1688   27.651   2.9000   43.072   2.5177   50.885   2.8495 -7.813763 3.802439 
1 1 1  -23    6    1 o   54.649   1.4803   29.769   1.1389   34.179   2.4330   25.888   2.1412   58.439   2.0817   50.859   2.1050 7.580219 2.960504 
1 1 1  -23    6    2 o  237.337   3.4113   0.0000   0.0000  ?   ?   564.529   16.192  ?   ?   237.337   3.4113      ?      ? 
1 1 1  -23    6    3 o  142.199   2.4336   0.0000   0.0000  ?   ?   202.432   6.9212  ?   ?   142.199   2.4336      ?      ? 
1 1 1  -23    6    4 o  112.127   1.5699  125.854   2.4773  107.839   4.7800  145.235   5.1425  103.793   2.3027  120.461   2.1345 -16.66782 3.139810 
1 1 1  -23    6    5 f   90.998   2.0103   82.870   3.6587   82.870   3.6587  ?   ?    90.998   2.0103  ?   ?       ?      ? 
1 1 1  -23    6    6 o   87.210   1.5869   75.937   1.9473   79.414   4.1871   72.914   3.6403   89.067   2.3506   85.352   2.1325 3.714973 3.173766 
1 1 1  -23    6    7 o   81.482   1.5130   66.331   1.7393   59.680   3.3331   73.590   3.6372   77.217   2.1583   85.746   2.1209 -8.529236 3.025972 
1 1 1  -23    6    8 o  141.844   2.5805   0.0000   0.0000  ?   ?   201.471   7.3206  ?   ?   141.844   2.5805      ?      ? 
1 1 1  -23    6    9 o  162.396   1.8897  263.137   4.3229  284.860   9.2774  244.184   8.0947  168.641   2.7506  156.151   2.5919 12.48982 3.779448 
1 1 1  -23    6   10 o  135.979   2.0804  181.509   3.7550  203.867   9.7812  167.577   6.0948  142.589   3.4299  129.369   2.3556 13.21977 4.160881 
1 1 1  -23    6   11 o   68.385   1.8055   43.185   1.4820   58.826   4.8138   36.228   2.1412   76.603   3.1420   60.166   1.7794 16.43735 3.610916 
1 1 1  -23    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    6   13 o  135.392   1.6925  180.508   3.1651  209.446   7.5264  159.507   5.4620  144.577   2.6029  126.208   2.1639 18.36838 3.384900 
1 1 1  -23    6   14 o   57.689   1.7901   32.834   1.4283   44.848   3.2778   23.556   2.5313   66.900   2.4498   48.478   2.6108 18.42201 3.580165 
1 1 1  -23    6   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    6   16 o   42.904   1.4555   18.569   0.8692   14.248   1.6835   23.181   1.7971   37.701   2.2326   48.107   1.8678 -10.40536 2.910924 
1 1 1  -23    6   17 o  112.886   1.5587  125.722   2.4528  155.111   5.6340  103.062   4.3438  124.375   2.2649  101.397   2.1420 22.97829 3.117384 
1 1 1  -23    6   18 o   40.322   1.4669   16.325   0.8297   19.480   1.7265   13.406   1.5974   44.083   1.9582   36.560   2.1847 7.522846 2.933825 
1 1 1  -23    6   19 o   72.434   1.4970   52.180   1.5203   59.323   3.3823   46.347   2.7617   76.889   2.1994   67.979   2.0313 8.910316 2.993954 
1 1 1  -23    6   20 o   76.473   1.5765   58.645   1.7016   60.451   3.5604   56.992   3.2594   77.590   2.2944   75.355   2.1627 2.235367 3.153001 
1 1 1  -23    6   21 o   86.636   1.4841   75.337   1.8163   81.033   3.7110   69.876   3.5574   89.848   2.0651   83.423   2.1321 6.424995 2.968294 
1 1 1  -23    6   22 o  111.627   1.6000  124.911   2.5198  136.286   5.3176  114.665   4.7892  116.439   2.2834  106.814   2.2419 9.624710 3.199999 
1 1 1  -23    6   23 o  101.184   1.5368  102.498   2.1841  109.360   4.7677   96.697   4.0305  104.267   2.2863   98.100   2.0543 6.166496 3.073627 
1 1 1  -23    6   24 o   80.739   2.0204   0.0000   0.0000  ?   ?    65.504   3.2625  ?   ?    80.739   2.0204      ?      ? 
1 1 1  -23    6   25 o   16.819   2.8638   3.0102   0.6722   2.8754   1.4070   3.1334   1.2872   16.443   4.2490   17.195   3.8407 -0.7525921 5.727556 
1 1 1  -23    6   26 o   32.416   2.2084   10.684   1.0099   11.566   2.0244   9.8058   2.0152   33.773   2.9972   31.060   3.2441 2.712841 4.416717 
1 1 1  -23    6   27 o   26.776   2.9547   7.5183   1.0856   8.6477   2.2088   6.4266   2.1350   29.017   3.8060   24.534   4.5206 4.482233 5.909486 
1 1 1  -23    6   28 o   65.886   1.4383   43.771   1.3382   45.014   2.7832   42.621   2.5774   66.771   2.0842   65.002   1.9826 1.769585 2.876509 
1 1 1  -23    6   29 o   34.907   2.2067   12.500   1.0877   12.230   2.2272   12.758   2.1258   34.508   3.2271   35.306   3.0106 -0.7978096 4.413327 
1 1 1  -23    6   30 o   43.185   1.7826   19.015   1.0850   21.120   2.1995   16.967   2.1412   45.579   2.4129   40.791   2.6246 4.787807 3.565154 
1 1 1  -23    6   31 o   17.265   3.7747   3.3033   1.0144   3.3976   2.0091   3.2072   2.0490   17.476   5.2935   17.054   5.3825 0.4224491 7.549327 
1 1 1  -23    6   32 o   59.312   1.6278   35.894   1.3631   38.704   2.7525   33.138   2.7003   61.648   2.2325   56.977   2.3696 4.670315 3.255606 
1 1 1  -23    6   33 o   33.232   2.0227   11.394   0.9467   13.025   2.0122   9.9441   1.7879   35.481   2.8355   30.984   2.8852 4.497780 4.045335 
1 1 1  -23    6   34 o   8.5824   2.8126  -0.9995   0.7780  -0.9708   1.8739  -1.0199   1.3302   9.4803   4.3432   7.6846   3.5747 1.795691 5.625109 
1 1 1  -23    6   35 o   19.997   3.9674   4.8451   1.1718   4.3162   2.3194   5.3852   2.3685   18.874   5.6817   21.119   5.5389 -2.245872 7.934832 
1 1 1  -23    6   36 o   15.368   3.6704   2.7234   0.9586   3.1857   1.8463   2.2241   1.9937   16.380   5.0976   14.356   5.2822 2.024165 7.340768 
1 1 1  -23    6   37 o   18.975   3.7969   4.3815   1.0536   3.1488   1.8340   6.0457   2.4760   16.103   5.0933   21.846   5.6324 -5.743320 7.593789 
1 1 1  -23    6   38 o   7.8313   2.6804  -1.9779   0.8226  -2.2671   1.3609  -1.5360   2.0797   6.4679   3.1619   9.1947   4.3291 -2.726758 5.360864 
1 1 1  -23    6   39 f   61.234   1.8946   39.500   1.6294   33.608   3.0044   46.482   3.5604   56.294   2.6685   66.174   2.6902 -9.879662 3.789208 
1 1 1  -23    7    1 o  126.141   2.3465   0.0000   0.0000  ?   ?   159.283   5.9197  ?   ?   126.141   2.3465      ?      ? 
1 1 1  -23    7    2 o  143.583   1.9278  206.881   3.8457  202.475   8.5647  210.472   6.9796  142.170   3.0121  144.996   2.4068 -2.825745 3.855615 
1 1 1  -23    7    3 o  112.937   2.2577   0.0000   0.0000  ?   ?   127.672   5.0995  ?   ?   112.937   2.2577      ?      ? 
1 1 1  -23    7    4 o  120.901   2.3504   0.0000   0.0000  ?   ?   146.325   5.6832  ?   ?   120.901   2.3504      ?      ? 
1 1 1  -23    7    5 o  160.268   2.7889   0.0000   0.0000  ?   ?   257.246   8.9395  ?   ?   160.268   2.7889      ?      ? 
1 1 1  -23    7    6 f  101.288   1.5173  102.476   2.1690  112.054   4.5435   93.727   4.1503  105.808   2.1470   96.769   2.1444 9.038910 3.034533 
1 1 1  -23    7    7 o   61.920   1.9274   38.369   2.3869   38.369   2.3869  ?   ?    61.920   1.9274  ?   ?       ?      ? 
1 1 1  -23    7    8 o   94.371   1.5268   89.248   2.0308   86.842   4.2209   91.478   3.9137   93.139   2.2659   95.602   2.0469 -2.463043 3.053548 
1 1 1  -23    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    7   10 o  129.333   2.1572  160.100   3.5380  196.918   10.270  140.750   5.3975  140.102   3.6651  118.564   2.2762 21.53790 4.314365 
1 1 1  -23    7   11 o   82.114   1.7409   66.046   1.7893   72.859   5.1456   62.414   2.7433   85.256   3.0177   78.971   1.7369 6.285027 3.481866 
1 1 1  -23    7   12 o  109.123   1.5158  116.245   2.2853  148.549   5.4804   93.140   3.9199  121.794   2.2499   96.453   2.0320 25.34116 3.031672 
1 1 1  -23    7   13 o  106.511   1.5146  112.823   2.2674  129.036   4.9582   99.161   4.1779  113.510   2.1840   99.512   2.0992 13.99859 3.029297 
1 1 1  -23    7   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    7   15 o   19.417   2.3647   3.8538   0.6267   3.8154   1.3701   3.8861   1.1551   19.157   3.7083   19.676   2.9352 -0.5190525 4.729407 
1 1 1  -23    7   16 o   12.608   3.1627   1.3532   0.6734   1.7265   1.7295   1.1151   1.1028   13.986   4.9418   11.229   3.9484 2.757045 6.325415 
1 1 1  -23    7   17 o   34.042   1.5683   11.628   0.7537   11.904   1.4715   11.339   1.5452   34.459   2.1351   33.625   2.2977 0.8346748 3.136603 
1 1 1  -23    7   18 o   59.377   1.5430   34.702   1.2703   41.773   2.9952   29.494   2.2057   64.519   2.3212   54.235   2.0334 10.28323 3.085903 
1 1 1  -23    7   19 o   76.347   2.1587   0.0000   0.0000  ?   ?    58.485   3.2963  ?   ?    76.347   2.1587      ?      ? 
1 1 1  -23    7   20 o  100.590   2.0569   0.0000   0.0000  ?   ?   101.530   4.1380  ?   ?   100.590   2.0569      ?      ? 
1 1 1  -23    7   21 o   44.593   1.4205   19.300   0.8690   26.726   2.1289   14.177   1.4684   51.598   2.0630   37.588   1.9533 14.01034 2.840995 
1 1 1  -23    7   22 o   82.945   1.5665   68.902   1.8306   78.133   3.8922   60.706   3.4560   88.173   2.2071   77.717   2.2234 10.45588 3.132923 
1 1 1  -23    7   23 o   59.875   2.2960   0.0000   0.0000  ?   ?    36.065   2.7494  ?   ?    59.875   2.2960      ?      ? 
1 1 1  -23    7   24 o  115.021   1.6886  133.325   2.7388  135.795   5.2838  130.667   5.6863  116.165   2.2743  113.877   2.4967 2.287354 3.377231 
1 1 1  -23    7   25 o   75.142   1.4960   56.490   1.5812   65.053   3.4253   49.149   2.9368   80.397   2.1302   69.888   2.1011 10.50910 2.992072 
1 1 1  -23    7   26 o   36.596   1.8358   13.532   0.9401   13.609   2.0552   13.468   1.7326   36.659   2.8031   36.533   2.3713 0.1259193 3.671520 
1 1 1  -23    7   27 o   47.419   1.8063   22.777   1.2104   23.774   2.4177   21.777   2.4238   48.473   2.4938   46.366   2.6138 2.106960 3.612623 
1 1 1  -23    7   28 o   70.237   1.6934   49.944   1.6809   52.826   3.4468   47.201   3.2809   72.217   2.3864   68.258   2.4033 3.959129 3.386869 
1 1 1  -23    7   29 o   18.094   3.2498   3.5384   0.8478   4.9121   1.8432   2.3685   1.5698   21.238   4.4790   14.950   4.7100 6.288330 6.499679 
1 1 1  -23    7   30 o   16.519   3.9802   2.8568   1.1124   2.8600   2.3716   2.8539   2.0951   16.635   5.7956   16.403   5.4569 0.2328930 7.960335 
1 1 1  -23    7   31 o   38.222   2.3945   15.174   1.2502   21.467   2.7464   9.9164   2.2948   45.653   3.0078   30.790   3.7265 14.86347 4.788942 
1 1 1  -23    7   32 o   86.201   1.6313   75.866   1.9852   81.399   3.9905   70.389   3.9506   89.385   2.2322   83.017   2.3794 6.368912 3.262555 
1 1 1  -23    7   33 o   12.712   3.3905   1.2279   0.8914   0.0092   1.8463   2.3654   1.7234   10.649   4.6356   14.775   4.9492 -4.125474 6.781067 
1 1 1  -23    7   34 o   40.693   2.1730   17.468   1.2127   18.681   2.1873   15.959   2.7218   42.557   2.5698   38.829   3.5049 3.728336 4.346034 
1 1 1  -23    7   35 o   25.124   3.1969   7.1493   1.0605   7.3697   1.8432   6.8506   2.4975   26.263   3.5091   23.985   5.3449 2.278465 6.393819 
1 1 1  -23    7   36 o   43.639   2.2385   20.308   1.3675   21.449   2.5928   19.034   2.8938   45.170   2.8700   42.109   3.4361 3.060955 4.477069 
1 1 1  -23    7   37 o   40.986   2.3548   18.060   1.3620   16.936   2.5928   19.304   2.8692   39.702   3.2653   42.270   3.3940 -2.567833 4.709690 
1 1 1  -23    7   38 o   22.352   4.0759   6.5675   1.3302   8.2483   2.6634   4.8906   2.6573   25.691   5.3590   19.013   6.1427 6.677940 8.151842 
1 1 1  -23    7   39 o   22.581   4.0883   6.7673   1.3105   6.0027   2.4791   7.6247   2.7802   21.251   5.7100   23.912   5.8527 -2.661688 8.176661 
1 1 1  -23    8    1 o  140.327   2.5340   0.0000   0.0000  ?   ?   197.164   7.1117  ?   ?   140.327   2.5340      ?      ? 
1 1 1  -23    8    2 o  103.257   1.6763  106.757   2.4468  110.994   4.9183  102.562   4.8691  105.298   2.3354  101.216   2.4053 4.082199 3.352564 
1 1 1  -23    8    3 o   44.955   1.4434   20.264   0.9126   17.341   1.7818   23.332   1.8708   41.624   2.1403   48.285   1.9373 -6.660908 2.886842 
1 1 1  -23    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    8    8 f  157.840   2.1220  250.011   4.7250  237.994   9.6522  261.534   9.2559  154.105   3.1317  161.576   2.8643 -7.470108 4.244003 
1 1 1  -23    8    9 o   70.019   1.5396   48.898   1.5170   52.316   3.2747   45.948   2.8262   72.287   2.2651   67.751   2.0858 4.536179 3.079146 
1 1 1  -23    8   10 o   49.184   2.2197   22.648   1.3877   30.781   4.1103   18.503   2.0951   55.386   3.7106   42.983   2.4371 12.40295 4.439428 
1 1 1  -23    8   11 o   97.235   2.0746   86.287   2.4412  123.875   7.9319   69.575   3.5267  111.108   3.5694   83.361   2.1153 27.74715 4.149146 
1 1 1  -23    8   12 o  143.648   1.9836  206.650   4.0183  231.457   8.3374  183.570   7.7568  151.970   2.7431  135.326   2.8660 16.64418 3.967166 
1 1 1  -23    8   13 o   89.271   1.7935   77.546   2.2037  106.217   5.3176   57.256   3.7632  102.950   2.5826   75.591   2.4892 27.35871 3.586905 
1 1 1  -23    8   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    8   15 o   71.080   1.3874   49.313   1.3440   73.498   3.2195   31.983   2.3071   85.661   1.8792   56.499   2.0417 29.16220 2.774850 
1 1 1  -23    8   16 o   75.252   1.4910   56.495   1.5785   65.612   3.3884   48.544   2.9553   80.911   2.0939   69.594   2.1232 11.31732 2.982042 
1 1 1  -23    8   17 o   12.004   2.9549   0.2966   0.7170   3.0996   1.8063  -1.5483   1.1889   17.282   4.9633   6.7262   3.2081 10.55617 5.909851 
1 1 1  -23    8   18 o  116.655   1.6133  136.252   2.6549  151.029   5.5787  122.834   5.0657  122.678   2.2737  110.633   2.2894 12.04475 3.226671 
1 1 1  -23    8   19 o  123.670   1.7750  153.491   3.1010  164.232   6.4082  143.419   6.0088  127.859   2.5060  119.481   2.5145 8.377892 3.550035 
1 1 1  -23    8   20 o   29.473   2.2117   8.7314   0.9188   9.8365   1.9446   7.7414   1.7418   31.237   3.1126   27.709   3.1430 3.527752 4.423478 
1 1 1  -23    8   21 o  118.795   1.6607  141.602   2.7855  150.199   5.8276  133.730   5.3361  122.234   2.3838  115.356   2.3129 6.878090 3.321416 
1 1 1  -23    8   22 o   89.550   1.6199   79.476   2.0147   91.782   4.6940   70.223   3.5297   95.498   2.4576   83.602   2.1110 11.89611 3.239820 
1 1 1  -23    8   23 o   43.407   1.6946   19.121   1.0092   17.815   2.2917   20.149   1.8033   42.029   2.7263   44.784   2.0133 -2.755165 3.389125 
1 1 1  -23    8   24 o   58.194   1.4730   34.070   1.1874   33.893   2.6849   34.210   2.1289   58.022   2.3137   58.366   1.8237 -0.3446617 2.946072 
1 1 1  -23    8   25 o   93.466   1.7081   87.783   2.2367   92.037   4.9244   84.243   4.0980   95.479   2.5788   91.453   2.2405 4.025284 3.416153 
1 1 1  -23    8   26 o   41.315   1.8533   17.212   1.0787   15.084   2.0429   19.593   2.2856   38.613   2.6453   44.017   2.5962 -5.404648 3.706508 
1 1 1  -23    8   27 o   23.165   3.0390   5.8366   0.9496   7.7568   1.8586   3.8308   1.9415   27.548   3.3734   18.782   5.0559 8.765596 6.077994 
1 1 1  -23    8   28 o   27.779   2.6428   7.9790   1.0324   9.1607   2.1135   6.8506   2.0183   29.838   3.5417   25.721   3.9235 4.117180 5.285615 
1 1 1  -23    8   29 o   12.801   2.9041   1.2775   0.7271   2.9860   1.3732  -0.6451   1.5452   16.575   4.1482   9.0271   4.0655 7.547459 5.808255 
1 1 1  -23    8   30 o   40.272   2.1649   16.703   1.2288   15.213   2.4637   18.186   2.4515   38.423   3.2061   42.120   2.9101 -3.697598 4.329830 
1 1 1  -23    8   31 o   23.782   2.8531   6.0922   0.9232   5.4251   1.9415   6.6970   1.7603   22.195   4.5306   25.369   3.4692 -3.174721 5.706285 
1 1 1  -23    8   32 o   18.992   3.7394   4.0164   1.0765   2.3808   1.9630   6.0027   2.3839   15.089   5.2713   22.896   5.3054 -7.807401 7.478871 
1 1 1  -23    8   33 o   54.940   1.8107   31.029   1.3981   30.579   2.6173   31.546   3.0013   54.609   2.3965   55.272   2.7151 -0.6634674 3.621408 
1 1 1  -23    8   34 o   44.312   2.1924   20.289   1.3583   17.526   2.4330   23.780   3.0751   41.019   2.9657   47.605   3.2298 -6.585567 4.384860 
1 1 1  -23    8   35 o   30.913   2.8449   10.438   1.2434   10.660   2.4822   10.214   2.4914   31.278   3.9679   30.547   4.0779 0.7310257 5.689778 
1 1 1  -23    8   36 o   26.682   3.2115   8.1191   1.1625   8.1715   2.5835   8.0763   2.1135   26.222   5.1086   27.143   3.8934 -0.9208431 6.423095 
1 1 1  -23    8   37 o   13.532   3.7059   1.8219   0.9881   1.7910   2.4238   1.8432   1.6681   13.898   5.6195   13.166   4.8329 0.7322159 7.411859 
1 1 1  -23    8   38 o   21.241   3.8735   5.5372   1.1709   3.3116   1.9722   8.7890   2.8815   16.258   5.2944   26.223   5.6555 -9.964849 7.746946 
1 1 1  -23    8   39 o   60.369   2.1542   39.340   1.8208   38.016   3.3423   40.925   3.9997   59.609   2.8036   61.130   3.2715 -1.520664 4.308455 
1 1 1  -23    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    9    2 o   46.731   1.6654   21.865   1.0996   23.295   2.2303   20.475   2.1688   48.239   2.3117   45.223   2.3979 3.015911 3.330751 
1 1 1  -23    9    3 o   58.044   1.4884   33.714   1.2193   33.921   2.5375   33.522   2.3470   58.214   2.1794   57.874   2.0277 0.3400040 2.976813 
1 1 1  -23    9    4 o  100.502   2.1840   0.0000   0.0000  ?   ?   101.103   4.3899  ?   ?   100.502   2.1840      ?      ? 
1 1 1  -23    9    5 o   48.045   1.5508   22.867   1.0398   20.616   1.8555   25.737   2.3654   45.386   2.0441   50.704   2.3326 -5.317982 3.101542 
1 1 1  -23    9    6 o  138.850   2.2346   0.0000   0.0000  ?   ?   192.995   6.2054  ?   ?   138.850   2.2346      ?      ? 
1 1 1  -23    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    9    8 o   70.266   1.4710   49.522   1.4568   44.504   2.8969   54.599   2.9307   66.675   2.1724   73.858   1.9840 -7.182281 2.942039 
1 1 1  -23    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    9   10 o  110.427   1.8804  117.707   2.5786  137.847   7.6401  107.446   3.8922  117.245   3.2582  103.608   1.8783 13.63678 3.760813 
1 1 1  -23    9   11 o  235.915   3.0878  531.363   9.3420  676.829   26.825  453.633   14.334  259.184   5.1748  212.647   3.3704 46.53709 6.175624 
1 1 1  -23    9   12 o  145.493   1.8834  201.661   3.7002  288.903   9.6307  147.229   6.0088  169.763   2.8365  121.224   2.4784 48.53882 3.766735 
1 1 1  -23    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    9   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23    9   15 o   74.687   1.3969   55.497   1.4663   63.928   3.2041   48.384   2.7034   79.878   2.0056   69.496   1.9450 10.38258 2.793825 
1 1 1  -23    9   16 o   80.760   1.4037   65.246   1.5887   79.556   3.3792   52.550   2.9983   89.110   1.8961   72.410   2.0703 16.70018 2.807398 
1 1 1  -23    9   17 o  127.572   1.6055  162.481   2.8829  178.406   6.2331  148.777   5.3637  133.349   2.3371  121.796   2.2019 11.55309 3.211023 
1 1 1  -23    9   18 o   97.808   1.4351   94.951   1.9666  111.876   4.3930   81.233   3.5604  105.611   2.0798   90.006   1.9779 15.60542 2.870122 
1 1 1  -23    9   19 o   24.173   2.2229   5.9690   0.7448   7.1670   1.4653   4.7309   1.5145   26.695   2.7446   21.651   3.4976 5.044582 4.445842 
1 1 1  -23    9   20 o   68.594   1.3762   45.808   1.2940   58.147   3.1949   37.408   2.1750   76.109   2.0989   61.078   1.7805 15.03106 2.752343 
1 1 1  -23    9   21 o   65.246   1.4656   41.652   1.3213   54.368   3.1611   32.520   2.2702   73.573   2.1483   56.918   1.9943 16.65433 2.931241 
1 1 1  -23    9   22 o   98.370   1.5623   96.959   2.1668  107.354   4.6019   87.709   4.0950  103.332   2.2267   93.408   2.1920 9.924194 3.124608 
1 1 1  -23    9   23 o  100.835   1.5038  102.237   2.1435  105.207   4.2701   99.244   4.3039  102.315   2.0867   99.354   2.1659 2.960808 3.007592 
1 1 1  -23    9   24 o   18.525   3.2064   3.6978   0.8421   4.4329   1.5729   2.8508   1.8125   20.513   3.9757   16.537   5.0316 3.976042 6.412700 
1 1 1  -23    9   25 o   39.834   1.9939   16.088   1.1107   12.770   2.1289   19.707   2.3224   35.501   2.9984   44.168   2.6291 -8.666885 3.987765 
1 1 1  -23    9   26 o   55.810   1.6477   31.361   1.2845   32.324   2.8508   30.573   2.3378   56.542   2.5210   55.077   2.1223 1.465015 3.295363 
1 1 1  -23    9   27 o   28.695   2.5950   8.4577   1.0529   8.5217   2.0890   8.3927   2.1228   28.813   3.6250   28.576   3.7142 0.2372952 5.189957 
1 1 1  -23    9   28 f   60.922   1.5832   37.550   1.3596   33.150   2.6388   42.228   2.8047   57.219   2.3059   64.626   2.1700 -7.406651 3.166396 
1 1 1  -23    9   29 o   27.366   2.8041   7.7776   1.0779   8.4634   2.3593   7.2008   1.9845   28.415   4.1514   26.316   3.7705 2.098988 5.608120 
1 1 1  -23    9   30 o   51.914   1.6851   27.441   1.2329   30.745   2.5190   24.275   2.4146   55.011   2.2896   48.818   2.4731 6.193321 3.370192 
1 1 1  -23    9   31 o   8.7494   2.8604  -1.4798   0.8622  -0.3840   1.6927  -2.6173   1.7572   9.7842   4.3376   7.7146   3.7301 2.069553 5.720865 
1 1 1  -23    9   32 o   61.461   1.7635   38.684   1.5319   37.030   2.9860   40.427   3.1457   60.119   2.4834   62.803   2.5044 -2.684742 3.526964 
1 1 1  -23    9   33 o   42.590   1.8876   18.758   1.1297   18.156   2.3839   19.301   2.1473   41.846   2.8484   43.334   2.4776 -1.487877 3.775160 
1 1 1  -23    9   34 o   25.420   3.0951   6.9768   1.0715   8.9733   2.5190   5.4989   1.8647   28.670   4.3932   22.170   4.3609 6.500143 6.190116 
1 1 1  -23    9   35 o   21.637   3.6720   5.5514   1.1085   6.6847   2.4023   4.5803   2.0582   23.710   5.2076   19.564   5.1784 4.145811 7.343983 
1 1 1  -23    9   36 o   42.288   2.0218   18.972   1.1864   17.372   2.5713   20.343   2.2026   40.361   3.1853   44.214   2.4909 -3.852833 4.043571 
1 1 1  -23    9   37 o   39.048   2.0538   16.142   1.1320   17.090   2.2518   15.185   2.2764   40.279   2.7952   37.816   3.0098 2.463196 4.107551 
1 1 1  -23    9   38 o   12.278   3.4781   1.3599   0.9193   1.1305   1.8432   1.5882   1.8340   11.886   4.8663   12.670   4.9707 -0.7835798 6.956177 
1 1 1  -23    9   39 o   14.210   3.4821   2.3803   0.8338   1.6128   1.4254   3.4621   2.0091   12.124   4.4658   16.296   5.3437 -4.172212 6.964106 
1 1 1  -23   10    1 o  160.592   2.8560   0.0000   0.0000  ?   ?   258.340   9.1730  ?   ?   160.592   2.8560      ?      ? 
1 1 1  -23   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   10    5 o  143.758   1.9501  207.021   3.9561  187.039   7.7291  227.973   8.1039  136.645   2.8282  150.871   2.6857 -14.22618 3.900214 
1 1 1  -23   10    6 o  112.885   2.1009   0.0000   0.0000  ?   ?   127.555   4.7432  ?   ?   112.885   2.1009      ?      ? 
1 1 1  -23   10    7 o   94.275   2.3087   0.0000   0.0000  ?   ?    88.987   4.3530  ?   ?    94.275   2.3087      ?      ? 
1 1 1  -23   10    8 o  113.118   2.2948  128.121   5.1917  128.121   5.1917  ?   ?   113.118   2.2948  ?   ?       ?      ? 
1 1 1  -23   10    9 o  138.881   2.3467  185.620   4.1816  225.359   11.855  163.965   6.4604  149.818   3.9564  127.944   2.5247 21.87384 4.693344 
1 1 1  -23   10   10 o  165.498   2.3288  271.452   4.9005  287.158   13.560  262.564   7.6739  169.084   4.0098  161.913   2.3697 7.170563 4.657692 
1 1 1  -23   10   11 o  237.976   3.6610   0.0000   0.0000  ?   ?   568.562   17.424  ?   ?   237.976   3.6610      ?      ? 
1 1 1  -23   10   12 o   92.865   1.7489   84.549   2.2519  106.715   5.3146   68.251   3.9076  103.192   2.5751   82.539   2.3671 20.65298 3.497767 
1 1 1  -23   10   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   10   14 o  123.552   1.6244  152.398   2.8237  177.291   6.0365  130.520   5.3053  132.997   2.2694  114.107   2.3247 18.89003 3.248779 
1 1 1  -23   10   15 o  139.167   1.7982  189.230   3.4437  236.538   8.3804  156.230   5.8460  153.513   2.7295  124.821   2.3418 28.69161 3.596420 
1 1 1  -23   10   16 o   87.139   1.5475   74.983   1.8811   92.710   4.2977   61.185   3.3454   96.155   2.2348   78.123   2.1411 18.03175 3.094947 
1 1 1  -23   10   17 o   92.564   1.4443   84.236   1.8559  103.652   4.3592   69.842   3.2317  101.659   2.1440   83.470   1.9359 18.18833 2.888669 
1 1 1  -23   10   18 o  111.348   1.6171  124.030   2.5317  131.184   5.4835  117.894   4.7032  114.300   2.3987  108.396   2.1695 5.903549 3.234272 
1 1 1  -23   10   19 o   40.999   1.4964   16.091   0.8160   21.052   2.1934   13.151   1.2995   45.779   2.3956   36.219   1.7939 9.560658 2.992849 
1 1 1  -23   10   20 o   34.022   2.0529   11.480   0.9727   13.713   2.2487   9.7782   1.7142   36.879   3.0487   31.165   2.7501 5.714020 4.105846 
1 1 1  -23   10   21 o   26.808   2.2300   7.0517   0.8238   9.4710   1.9876   5.3391   1.4070   30.615   3.2460   23.000   3.0586 7.615314 4.460035 
1 1 1  -23   10   22 o   34.010   1.9220   11.514   0.8806   12.500   2.1995   10.856   1.4684   35.162   3.1277   32.857   2.2346 2.305283 3.843946 
1 1 1  -23   10   23 o   10.435   2.9948   0.2368   0.7308  -0.8724   1.6804   1.0906   1.2933   9.3216   4.2165   11.549   4.2539 -2.227677 5.989553 
1 1 1  -23   10   24 o   77.651   1.4583   60.533   1.5931   62.564   3.4191   58.761   2.9829   78.845   2.1683   76.457   1.9507 2.387474 2.916607 
1 1 1  -23   10   25 o   63.704   1.4758   40.379   1.2991   44.691   3.0536   37.187   2.2610   66.587   2.2929   60.822   1.8587 5.765182 2.951648 
1 1 1  -23   10   26 f   36.920   1.9489   13.472   0.9771   8.5033   1.6773   20.407   2.3409   28.941   2.8978   44.899   2.6068 -15.95783 3.897768 
1 1 1  -23   10   27 o   39.562   2.0636   15.877   1.1509   17.578   2.4484   14.368   2.1719   41.548   2.9464   37.576   2.8900 3.972282 4.127175 
1 1 1  -23   10   28 o   46.208   1.8842   21.512   1.1957   23.240   2.8416   20.257   2.0644   47.697   2.9788   44.720   2.3081 2.977558 3.768385 
1 1 1  -23   10   29 f   64.437   1.5435   41.586   1.3873   36.922   2.4668   47.579   3.1703   60.411   2.0417   68.463   2.3153 -8.052776 3.086953 
1 1 1  -23   10   30 o   47.234   1.9449   22.846   1.2978   21.378   2.5682   24.346   2.6235   45.676   2.8113   48.793   2.6884 -3.117550 3.889849 
1 1 1  -23   10   31 o   14.630   2.8145   1.8376   0.6881  -0.1106   1.1428   4.7862   1.7295   8.3765   3.6466   20.884   4.2881 -12.50787 5.628970 
1 1 1  -23   10   32 o   23.046   2.8322   5.7372   0.9022   5.5081   1.8309   5.9597   1.7787   22.355   4.2485   23.738   3.7465 -1.382793 5.664486 
1 1 1  -23   10   33 o   30.680   2.9673   10.087   1.2730   8.0671   2.3163   12.552   2.8262   27.275   4.2462   34.084   4.1459 -6.809448 5.934553 
1 1 1  -23   10   34 o   42.813   2.1700   18.933   1.2939   16.761   2.2886   21.759   2.9768   40.153   2.8499   45.474   3.2731 -5.321301 4.339926 
1 1 1  -23   10   35 o   33.803   2.4218   12.055   1.1372   10.672   1.9968   13.885   2.6419   31.754   3.1442   35.853   3.6844 -4.098898 4.843653 
1 1 1  -23   10   36 o   9.4209   3.0301  -1.4711   0.9541  -3.5789   1.8647   0.7373   1.9538   7.2236   3.5623   11.618   4.9027 -4.394695 6.060253 
1 1 1  -23   10   37 f   48.410   2.3074   25.139   1.5651   24.588   2.8907   25.789   3.4130   48.087   3.0057   48.732   3.5018 -0.6447868 4.614854 
1 1 1  -23   10   38 o   10.053   3.2338  -0.4459   0.9946  -0.4792   1.8155  -0.4055   2.1995   9.5676   4.3480   10.538   4.7880 -0.9699535 6.467612 
1 1 1  -23   11    1 f  183.868   3.0533   0.0000   0.0000  ?   ?   338.774   11.228  ?   ?   183.868   3.0533      ?      ? 
1 1 1  -23   11    2 o  116.694   2.1560   0.0000   0.0000  ?   ?   136.314   5.0319  ?   ?   116.694   2.1560      ?      ? 
1 1 1  -23   11    3 o  113.376   2.5091  128.720   5.6893  128.720   5.6893  ?   ?   113.376   2.5091  ?   ?       ?      ? 
1 1 1  -23   11    4 o   22.181   2.7423   5.3072   0.7904   3.4714   1.7418   6.8321   1.4469   18.246   4.7337   26.116   2.7702 -7.870403 5.484646 
1 1 1  -23   11    5 o   69.974   1.3927   48.945   1.3765   46.722   2.6511   51.345   2.8631   68.324   1.9401   71.623   1.9987 -3.298889 2.785487 
1 1 1  -23   11    6 o  133.092   2.4051   0.0000   0.0000  ?   ?   177.374   6.4020  ?   ?   133.092   2.4051      ?      ? 
1 1 1  -23   11    7 o   34.856   1.7920   12.139   0.8801   10.629   1.6742   13.812   1.8555   32.576   2.5697   37.136   2.4982 -4.559742 3.583967 
1 1 1  -23   11    8 o   36.116   1.7039   12.893   0.8596   15.231   1.9569   11.062   1.5329   38.995   2.5091   33.237   2.3060 5.758041 3.407845 
1 1 1  -23   11    9 o  140.747   2.3442  190.011   4.0346  227.816   12.319  171.599   5.9996  150.593   4.0901  130.902   2.2916 19.69092 4.688313 
1 1 1  -23   11   10 f   88.255   1.7863   70.837   1.7231   97.038   6.3683   61.117   2.3624   98.359   3.2373   78.152   1.5114 20.20715 3.572690 
1 1 1  -23   11   11 o  150.346   2.4354  219.869   4.7347  256.466   13.096  199.145   7.4158  159.726   4.0995  140.966   2.6303 18.75951 4.870796 
1 1 1  -23   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   11   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   11   14 o   28.409   1.7167   8.0055   0.6787   8.9672   1.5606   7.2653   1.2012   29.897   2.6099   26.922   2.2308 2.974459 3.433390 
1 1 1  -23   11   15 o   63.780   1.4739   39.796   1.2987   49.822   3.1150   32.628   2.2272   70.495   2.2094   57.064   1.9515 13.43097 2.947811 
1 1 1  -23   11   16 o   78.720   1.3781   61.071   1.5036   71.562   3.5389   53.321   2.6143   84.486   2.0944   72.953   1.7918 11.53370 2.756236 
1 1 1  -23   11   17 o   68.244   1.4001   46.551   1.3425   48.912   2.9153   44.535   2.4883   69.833   2.0874   66.655   1.8666 3.178268 2.800212 
1 1 1  -23   11   18 o   92.162   1.4917   83.512   1.9081  103.480   4.4851   68.727   3.3208  101.544   2.2085   82.780   2.0058 18.76429 2.983393 
1 1 1  -23   11   19 o   94.929   1.4404   89.484   1.8904   98.144   4.4267   83.030   3.2993   98.862   2.2388   90.997   1.8129 7.865517 2.880796 
1 1 1  -23   11   20 o  124.736   1.8210  156.403   3.2079  169.384   6.6202  144.200   6.2239  129.760   2.5509  119.712   2.5995 10.04815 3.642063 
1 1 1  -23   11   21 o   19.123   2.9859   3.8704   0.8104   5.0995   1.5790   2.5743   1.6650   22.439   3.5185   15.807   4.8252 6.631880 5.971746 
1 1 1  -23   11   22 o  126.996   1.6789  161.551   3.0022  182.572   6.4512  143.253   5.6156  134.679   2.3950  119.312   2.3533 15.36702 3.357719 
1 1 1  -23   11   23 o   48.031   1.4596   23.067   0.9851   25.111   2.1535   21.344   1.8155   49.970   2.1548   46.091   1.9695 3.878334 2.919247 
1 1 1  -23   11   24 o   37.747   1.6701   14.498   0.8780   12.663   1.8463   16.162   1.6742   35.416   2.6066   40.079   2.0887 -4.662979 3.340167 
1 1 1  -23   11   25 o   54.891   1.3570   30.234   1.0499   28.831   1.9814   31.817   2.2333   53.550   1.8501   56.232   1.9858 -2.681843 2.714096 
1 1 1  -23   11   26 o   68.176   1.6283   46.936   1.5670   47.063   3.2502   46.817   3.0259   68.242   2.3814   68.110   2.2214 0.1320114 3.256581 
1 1 1  -23   11   27 o   16.489   2.7605   2.7515   0.7474   0.4854   1.4531   5.1517   1.5391   10.570   4.3229   22.408   3.4342 -11.83796 5.520967 
1 1 1  -23   11   28 o   39.233   1.9087   15.670   1.0585   15.209   2.0705   16.153   2.1658   38.648   2.6787   39.817   2.7196 -1.169209 3.817310 
1 1 1  -23   11   29 o   11.876   3.2438  -0.2570   0.8193   3.2563   2.2825  -2.2241   1.2780   17.377   5.6957   6.3749   3.1061 11.00188 6.487608 
1 1 1  -23   11   30 o   79.192   1.7519   64.098   1.9345   62.322   4.2363   65.590   3.5604   78.026   2.7147   80.357   2.2154 -2.330811 3.503897 
1 1 1  -23   11   31 o   10.853   3.3507  -0.1445   0.9720  -0.6175   1.8371   0.3871   2.0644   9.8909   4.4448   11.815   5.0153 -1.924356 6.701473 
1 1 1  -23   11   32 o   27.143   3.3433   8.1462   1.2382   6.0887   2.3163   10.509   2.6604   23.041   5.1563   31.244   4.2573 -8.203577 6.686695 
1 1 1  -23   11   33 o   32.551   2.2087   11.286   0.9861   14.171   1.9569   8.3558   1.9876   37.029   2.6424   28.074   3.5399 8.954851 4.417355 
1 1 1  -23   11   34 o   12.597   3.2992   0.9932   0.8928  -0.8632   1.7510   2.9245   1.8217   9.2176   4.2127   15.976   5.0785 -6.758794 6.598318 
1 1 1  -23   11   35 o   8.4730   2.8256  -2.2933   0.8171   0.4854   2.0521  -4.1318   1.3578   11.572   4.9588   5.3743   2.7104 6.197455 5.651191 
1 1 1  -23   11   36 o   19.835   3.6768   4.9741   1.1076   3.1242   2.4637   6.4850   2.0122   16.046   5.8751   23.624   4.4224 -7.578302 7.353506 
1 1 1  -23   11   37 o   21.665   3.3553   5.6054   1.0329   7.4312   2.1258   3.8799   2.0091   25.691   4.1372   17.639   5.2836 8.052645 6.710697 
1 1 1  -23   11   38 o   15.963   4.0524   3.0574   1.1258   1.8739   1.8739   4.8384   2.8201   13.221   5.0601   18.705   6.3310 -5.483691 8.104731 
1 1 1  -23   12    1 o   21.479   2.6493   4.9471   0.7501   3.0106   1.5575   6.7461   1.4469   17.008   4.5059   25.949   2.7880 -8.941359 5.298688 
1 1 1  -23   12    2 o  139.548   2.3610   0.0000   0.0000  ?   ?   194.992   6.5894  ?   ?   139.548   2.3610      ?      ? 
1 1 1  -23   12    3 o  124.120   1.7052  153.978   2.9848  161.034   6.3130  147.649   5.6617  126.807   2.4892  121.433   2.3312 5.373367 3.410364 
1 1 1  -23   12    4 o   19.605   2.9362   3.9295   0.8094   5.4712   1.7388   2.5866   1.5145   23.352   3.7229   15.859   4.5415 7.493455 5.872401 
1 1 1  -23   12    5 o  107.935   1.4789  116.462   2.2538  121.706   4.7094  111.649   4.3223  110.259   2.1356  105.610   2.0463 4.649330 2.957746 
1 1 1  -23   12    6 o  194.903   2.1408  380.579   5.8980  390.316   12.082  371.294   11.523  197.332   3.0614  192.474   2.9934 4.858582 4.281651 
1 1 1  -23   12    7 o   50.070   1.5301   24.859   1.0741   21.415   1.9507   29.080   2.3900   46.249   2.1089   53.891   2.2175 -7.641472 3.060169 
1 1 1  -23   12    8 o   83.710   1.3738   69.901   1.6210   76.130   3.4591   64.408   3.0505   87.206   1.9833   80.215   1.9015 6.991112 2.747534 
1 1 1  -23   12    9 o  180.316   2.5086  319.134   5.9048  358.072   15.879  296.082   9.4003  188.747   4.2065  171.885   2.7345 16.86214 5.017130 
1 1 1  -23   12   10 o  155.023   2.2515  237.383   4.3197  253.692   12.518  228.790   6.5956  158.898   3.9391  151.147   2.1818 7.750687 4.503012 
1 1 1  -23   12   11 o  265.776   3.3597  674.876   11.261  854.049   33.211  582.961   17.037  290.622   5.7138  240.931   3.5357 49.69092 6.719330 
1 1 1  -23   12   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   12   13 o   65.416   1.3533   41.653   1.2185   53.588   2.9676   33.337   2.0675   73.135   2.0288   57.696   1.7917 15.43887 2.706692 
1 1 1  -23   12   14 o   85.834   1.4505   72.079   1.6897   84.729   4.2363   63.686   2.8109   91.926   2.3042   79.741   1.7625 12.18495 2.900968 
1 1 1  -23   12   15 f   88.198   1.4594   77.989   1.8194   81.184   3.6526   74.818   3.6250   90.001   2.0292   86.394   2.0979 3.606918 2.918713 
1 1 1  -23   12   16 o   42.560   1.6259   17.436   0.9394   26.109   2.3531   11.674   1.5636   51.011   2.3065   34.110   2.2921 16.90101 3.251715 
1 1 1  -23   12   17 o   25.651   2.0864   6.6304   0.7456   8.4203   1.5821   5.0350   1.4100   28.941   2.7333   22.360   3.1531 6.581144 4.172843 
1 1 1  -23   12   18 o   25.897   2.5720   6.6199   0.8680   10.853   2.1627   3.7816   1.4500   32.808   3.2959   18.986   3.9494 13.82248 5.144062 
1 1 1  -23   12   19 o   14.301   3.3721   1.9445   0.8017   2.4883   1.7234   1.4715   1.4991   15.675   4.9344   12.926   4.5975 2.749216 6.744227 
1 1 1  -23   12   20 o   18.595   3.0489   3.6444   0.7959   4.8261   1.6773   2.5774   1.5145   21.462   4.0555   15.728   4.5538 5.734389 6.097829 
1 1 1  -23   12   21 o   50.540   1.6496   25.279   1.1528   34.572   2.6511   18.128   2.0398   58.636   2.2607   42.444   2.4029 16.19175 3.299208 
1 1 1  -23   12   22 o   83.628   1.4392   69.681   1.6811   76.852   3.7970   63.984   3.0167   87.430   2.1714   79.827   1.8895 7.603027 2.878453 
1 1 1  -23   12   23 f   13.689   3.2781   1.2882   0.7985   3.5942   2.0337  -0.2028   1.3148   18.392   5.2613   8.9862   3.9117 9.405794 6.556122 
1 1 1  -23   12   24 o   16.449   3.7313   2.7729   0.9824   2.8508   1.9169   2.6911   2.0152   16.583   5.2009   16.316   5.3519 0.2663898 7.462691 
1 1 1  -23   12   25 o   27.633   3.0045   8.2222   1.0906   5.3514   2.1811   11.093   2.1811   22.258   5.0192   33.008   3.3039 -10.74993 6.009043 
1 1 1  -23   12   26 o   35.146   1.7823   12.551   0.8763   11.904   1.8770   13.117   1.6435   34.255   2.7397   36.038   2.2803 -1.782692 3.564528 
1 1 1  -23   12   27 o   60.843   1.7403   37.326   1.4669   39.300   3.3731   35.807   2.5958   62.169   2.7128   59.517   2.1808 2.652557 3.480672 
1 1 1  -23   12   28 o   60.605   1.6772   36.930   1.4065   40.292   3.2778   34.403   2.4637   62.904   2.6054   58.305   2.1128 4.599091 3.354410 
1 1 1  -23   12   29 o   57.316   1.7445   33.400   1.4089   32.800   2.6726   34.068   2.9798   56.818   2.3519   57.815   2.5770 -0.9971199 3.488954 
1 1 1  -23   12   30 o   56.088   1.6421   32.058   1.2912   26.173   2.4822   38.437   2.6911   50.661   2.4498   61.514   2.1874 -10.85295 3.284203 
1 1 1  -23   12   31 o   53.320   1.6516   28.622   1.2222   32.646   2.8477   25.596   2.1412   56.472   2.5214   50.169   2.1340 6.303391 3.303211 
1 1 1  -23   12   32 o   19.339   3.6413   4.3450   1.0087   4.8230   1.7050   3.6526   2.4699   20.858   4.2346   17.820   5.9249 3.037899 7.282561 
1 1 1  -23   12   33 o   10.325   3.2727  -2.5602   1.0873   1.6835   2.4422  -5.9658   1.9599   14.221   5.6858   6.4291   3.2426 7.791734 6.545433 
1 1 1  -23   12   34 o   17.005   3.5674   3.3058   0.9922   4.9091   1.9784   1.6927   1.9907   20.525   4.8836   13.485   5.2015 7.039577 7.134769 
1 1 1  -23   12   35 o   17.589   3.5207   3.6524   0.8751   3.9168   1.3210   3.1334   2.5928   18.790   3.6452   16.389   6.0244 2.400400 7.041373 
1 1 1  -23   12   36 o   12.104   3.2210   0.7089   0.9130   2.8815   1.7234  -1.7388   1.9415   15.491   4.9411   8.7162   4.1333 6.775161 6.441949 
1 1 1  -23   12   37 o   27.662   3.7690   9.5218   1.4317   6.3160   2.7556   12.988   2.9798   21.738   6.0944   33.587   4.4360 -11.84908 7.537922 
1 1 1  -23   12   38 o   38.871   2.2323   16.436   1.2154   14.395   2.4730   18.407   2.3900   36.237   3.4122   41.505   2.8792 -5.267937 4.464612 
1 1 1  -23   13    1 o  119.579   1.5898  143.566   2.6664  118.401   5.1763  170.299   5.4989  108.734   2.3803  130.425   2.1081 -21.69120 3.179564 
1 1 1  -23   13    2 o  137.837   2.3279   0.0000   0.0000  ?   ?   190.252   6.4174  ?   ?   137.837   2.3279      ?      ? 
1 1 1  -23   13    3 o  167.215   1.8048  279.099   4.2358  266.821   7.8121  293.640   9.2529  163.229   2.3930  171.201   2.7023 -7.972717 3.609573 
1 1 1  -23   13    4 o   23.151   2.5359   5.5083   0.7991   4.6479   1.6343   6.3314   1.5636   21.171   4.0055   25.131   3.1110 -3.960096 5.071712 
1 1 1  -23   13    5 o   77.293   1.3933   59.517   1.5157   51.732   2.8355   68.456   3.2563   71.889   1.9721   82.697   1.9688 -10.80776 2.786670 
1 1 1  -23   13    6 o   91.002   1.4521   83.067   1.8638   76.923   3.7571   89.116   3.6987   87.652   2.1432   94.352   1.9600 -6.700768 2.904297 
1 1 1  -23   13    7 o   69.255   1.9939   0.0000   0.0000  ?   ?    48.015   2.7617  ?   ?    69.255   1.9939      ?      ? 
1 1 1  -23   13    8 o   59.137   2.1813   33.429   1.5783   40.596   4.8323   29.952   2.3439   63.582   3.8000   54.692   2.1429 8.890186 4.362555 
1 1 1  -23   13    9 o  169.025   2.3017  275.933   4.9197  327.257   14.205  248.740   7.5264  180.473   3.9355  157.577   2.3882 22.89629 4.603400 
1 1 1  -23   13   10 o   68.082   2.3960   43.492   1.8243   54.752   6.3928   38.996   2.5528   73.762   4.3334   62.403   2.0454 11.35894 4.791921 
1 1 1  -23   13   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   13   12 o   32.618   1.8723   10.640   0.8413   10.915   1.9538   10.432   1.4776   32.974   2.9626   32.262   2.2900 0.7116928 3.744535 
1 1 1  -23   13   13 o   56.623   1.4167   31.618   1.0995   35.675   2.6604   28.760   1.8739   59.657   2.2297   53.589   1.7484 6.068008 2.833489 
1 1 1  -23   13   14 o   56.475   1.2403   31.222   0.9701   39.592   2.3009   25.120   1.6773   62.867   1.8300   50.083   1.6745 12.78418 2.480515 
1 1 1  -23   13   15 f   30.877   1.8290   9.6496   0.7710   9.0440   1.7787   10.113   1.3609   29.996   2.9649   31.758   2.1426 -1.762320 3.658035 
1 1 1  -23   13   16 o  125.672   1.6241  157.640   2.8655  171.255   6.2915  146.252   5.2623  130.605   2.4086  120.738   2.1792 9.866722 3.248123 
1 1 1  -23   13   17 o   69.118   1.4651   45.831   1.3614   60.601   3.5727   36.738   2.1995   77.697   2.2991   60.539   1.8166 17.15827 2.930214 
1 1 1  -23   13   18 o   60.159   1.3049   36.099   1.0983   38.560   2.4453   34.093   1.9937   61.998   1.9721   58.320   1.7093 3.678497 2.609747 
1 1 1  -23   13   19 o   94.887   1.6061   88.046   2.0790  106.921   5.1763   75.378   3.4744  103.110   2.5101   86.663   2.0046 16.44668 3.212287 
1 1 1  -23   13   20 o  144.748   1.8473  208.064   3.7083  237.189   8.6661  186.280   6.4819  153.398   2.8247  136.098   2.3813 17.29933 3.694559 
1 1 1  -23   13   21 o  116.346   1.7448  133.484   2.7982  159.219   6.7307  115.172   4.7892  125.675   2.6778  107.017   2.2376 18.65806 3.489669 
1 1 1  -23   13   22 o   26.141   2.5229   6.9011   0.9230   8.5586   1.9999   5.4804   1.7142   29.056   3.4414   23.227   3.6900 5.828485 5.045758 
1 1 1  -23   13   23 o   23.978   2.8844   6.0278   0.9354   8.0824   1.9692   4.1687   1.7818   28.198   3.4916   19.758   4.5922 8.439919 5.768870 
1 1 1  -23   13   24 o   13.726   3.4188   1.7236   0.8289   1.9999   1.5452   1.4039   1.7879   14.187   4.6864   13.264   4.9790 0.9233732 6.837609 
1 1 1  -23   13   25 o   22.121   2.9394   5.1711   0.8811   4.8107   1.6374   5.5910   1.9077   21.315   3.9886   22.927   4.3186 -1.612564 5.878764 
1 1 1  -23   13   26 o   70.109   1.5816   49.292   1.5510   53.957   3.4744   45.530   2.8017   73.038   2.3785   67.181   2.0852 5.857048 3.163107 
1 1 1  -23   13   27 o   62.959   1.6951   40.178   1.5091   39.776   3.0382   40.575   2.9983   62.637   2.4253   63.282   2.3690 -0.6455650 3.390262 
1 1 1  -23   13   28 o   31.962   1.9783   10.502   0.8855   8.8627   1.7725   12.137   1.7695   29.400   3.0145   34.524   2.5627 -5.124035 3.956571 
1 1 1  -23   13   29 o   49.184   1.9338   24.659   1.3413   27.156   2.8416   22.426   2.5405   51.527   2.7574   46.841   2.7119 4.685661 3.867500 
1 1 1  -23   13   30 o   87.408   1.8743   78.270   2.3147   75.067   4.6571   81.436   4.6019   85.575   2.7211   89.242   2.5783 -3.667618 3.748604 
1 1 1  -23   13   31 o   49.279   1.9504   25.009   1.3583   24.570   2.7556   25.436   2.6788   48.819   2.8222   49.739   2.6928 -0.9200554 3.900806 
1 1 1  -23   13   32 o   25.926   3.1396   7.6069   1.0464   6.2454   2.4699   8.6077   1.8155   23.140   5.4252   28.712   3.1617 -5.571390 6.279288 
1 1 1  -23   13   33 o   56.025   1.8517   32.569   1.4537   29.731   3.0321   35.184   2.7924   53.518   2.8327   58.532   2.3854 -5.013908 3.703317 
1 1 1  -23   13   34 o   23.008   3.4189   6.0889   1.0600   6.7523   2.4299   5.5757   1.8801   23.865   5.2339   22.151   4.4001 1.714367 6.837702 
1 1 1  -23   13   35 o   24.533   3.3808   7.0618   1.1364   5.5634   2.3409   8.4756   2.2088   21.292   5.4688   27.774   3.9763 -6.481428 6.761621 
1 1 1  -23   13   36 o   8.6895   2.8373  -0.9089   0.8197  -1.1643   1.6835  -0.6666   1.5974   8.5375   3.9907   8.8416   4.0341 -0.3040791 5.674502 
1 1 1  -23   13   37 o   15.734   3.8148   2.7783   1.1880   4.4667   1.9937   0.2888   2.9399   18.893   5.1405   12.576   5.6379 6.316474 7.629604 
1 1 1  -23   13   38 o   25.597   3.8674   8.1474   1.2855   7.0687   2.0890   9.8734   3.3423   24.381   4.4490   26.812   6.3273 -2.430681 7.734899 
1 1 1  -23   14    1 o  105.673   1.4608  111.819   2.1735  111.394   4.5896  112.202   4.1288  105.475   2.1757  105.870   1.9499 -0.3953018 2.921594 
1 1 1  -23   14    2 o   64.858   1.3852   42.101   1.2699   39.991   2.4975   44.283   2.5835   63.205   1.9757   66.511   1.9422 -3.306145 2.770493 
1 1 1  -23   14    3 o  147.762   1.7843  218.193   3.7189  205.968   7.0502  231.841   7.8705  143.398   2.4583  152.125   2.5868 -8.726624 3.568593 
1 1 1  -23   14    4 o   66.269   1.3401   43.663   1.2399   47.161   2.7924   40.870   2.2303   68.635   2.0343   63.903   1.7450 4.732285 2.680194 
1 1 1  -23   14    5 f   12.649   3.3829   0.7394   0.9159   2.0705   1.6005  -1.0414   2.1412   14.619   4.7695   10.679   4.7988 3.940450 6.765811 
1 1 1  -23   14    6 o  241.423   2.3875  584.183   8.1160  574.335   15.323  595.273   17.255  239.301   3.2016  243.544   3.5426 -4.243057 4.774956 
1 1 1  -23   14    7 o  178.669   2.3843  322.097   5.8096  308.542   13.548  332.273   10.171  175.265   3.8649  182.073   2.7932 -6.807617 4.768568 
1 1 1  -23   14    8 o   56.734   1.9046   33.222   1.3487   28.880   3.6004   35.823   2.1565   53.646   3.3557   59.822   1.8025 -6.176033 3.809168 
1 1 1  -23   14    9 o   97.890   1.7982   0.0000   0.0000  ?   ?    95.929   3.5205  ?   ?    97.890   1.7982      ?      ? 
1 1 1  -23   14   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   14   11 o  114.217   2.0186  119.979   2.5506  160.324   9.2160  104.540   3.5267  126.256   3.6497  102.179   1.7257 24.07662 4.037165 
1 1 1  -23   14   12 o   90.501   1.3419   80.462   1.6810   96.433   3.9875   68.822   2.9061   98.104   2.0323   82.898   1.7528 15.20549 2.683739 
1 1 1  -23   14   13 o   78.693   1.3472   61.885   1.4870   64.128   3.2471   59.990   2.7433   79.996   2.0295   77.391   1.7724 2.604637 2.694500 
1 1 1  -23   14   14 o   94.496   1.4766   88.750   1.9581  102.829   4.3284   77.119   3.5758  101.276   2.1370   87.716   2.0383 13.55964 2.953167 
1 1 1  -23   14   15 o   47.638   1.3679   22.666   0.9132   23.799   2.0091   21.722   1.6742   48.717   2.0620   46.558   1.7980 2.158695 2.735811 
1 1 1  -23   14   16 o   45.861   1.4619   20.244   0.9124   27.645   2.3163   15.434   1.5053   52.487   2.2065   39.234   1.9183 13.25311 2.923806 
1 1 1  -23   14   17 f   36.658   1.4907   13.555   0.7671   11.929   1.5575   15.133   1.5114   34.471   2.2592   38.845   1.9455 -4.373970 2.981395 
1 1 1  -23   14   18 o   65.923   1.4099   42.946   1.2750   48.319   3.0751   39.140   2.1780   69.366   2.2166   62.481   1.7430 6.885082 2.819776 
1 1 1  -23   14   19 o  105.958   1.5674  111.357   2.2774  122.886   5.4712  103.136   3.9014  110.536   2.4749  101.380   1.9242 9.156441 3.134864 
1 1 1  -23   14   20 o   54.111   1.4808   29.140   1.1215   32.956   2.5190   26.078   2.0214   57.261   2.1996   50.961   1.9833 6.300343 2.961693 
1 1 1  -23   14   21 o   60.600   1.4593   36.832   1.2481   38.950   2.6235   34.910   2.3808   62.252   2.1071   58.948   2.0194 3.304462 2.918576 
1 1 1  -23   14   22 o   44.552   1.6713   19.824   1.0433   22.158   2.3255   17.925   1.8924   46.896   2.4794   42.208   2.2417 4.688034 3.342540 
1 1 1  -23   14   23 o   59.732   1.5548   35.813   1.3098   39.107   2.7771   32.873   2.4791   62.318   2.2282   57.146   2.1691 5.171391 3.109603 
1 1 1  -23   14   24 o   21.804   2.8223   4.8991   0.8392   3.2870   1.5022   6.9396   1.9016   17.535   4.3085   26.073   3.6466 -8.538107 5.644547 
1 1 1  -23   14   25 o   33.507   2.2413   11.540   1.0415   10.396   2.2548   12.521   1.9354   31.875   3.5370   35.140   2.7538 -3.264669 4.482613 
1 1 1  -23   14   26 o   55.880   1.6242   31.495   1.2793   33.509   2.7249   29.712   2.4115   57.540   2.3678   54.220   2.2238 3.319721 3.248348 
1 1 1  -23   14   27 o   75.291   1.6794   57.375   1.7843   54.854   3.4007   60.159   3.7540   73.581   2.3109   77.001   2.4376 -3.419876 3.358883 
1 1 1  -23   14   28 o   45.324   2.0507   21.091   1.2885   20.456   2.8754   21.605   2.3347   44.581   3.2249   46.067   2.5340 -1.486103 4.101381 
1 1 1  -23   14   29 o   36.481   1.9488   13.734   0.9933   11.760   2.0337   15.618   1.9415   33.818   3.0068   39.145   2.4799 -5.327473 3.897524 
1 1 1  -23   14   30 f   33.108   2.7411   11.549   1.2805   12.005   2.5098   11.075   2.6143   33.846   3.7077   32.369   4.0382 1.476322 5.482177 
1 1 1  -23   14   31 o   42.805   2.2171   19.110   1.3197   19.649   2.4177   18.463   2.9061   43.652   2.7693   41.958   3.4631 1.693707 4.434192 
1 1 1  -23   14   32 o   8.2218   2.6624  -1.0314   0.7234  -0.1167   1.2810  -2.2180   1.6620   8.7837   3.8421   7.6598   3.6866 1.123942 5.324741 
1 1 1  -23   14   33 o   18.580   4.1384   4.0645   1.2424   5.1732   2.5160   2.9829   2.4545   20.738   5.8265   16.422   5.8786 4.315424 8.276798 
1 1 1  -23   14   34 o   31.345   2.5924   10.822   1.0703   11.972   1.8493   9.2436   2.5405   33.873   2.7298   28.817   4.4080 5.055876 5.184851 
1 1 1  -23   14   35 f   12.250   3.4593   0.6384   1.0028   2.7617   2.1105  -1.2841   1.9108   15.400   5.4572   9.1000   4.2529 6.300448 6.918635 
1 1 1  -23   14   36 o   41.320   2.4221   18.778   1.3549   21.357   2.4699   15.646   3.0013   45.075   2.7398   37.565   3.9949 7.509926 4.844110 
1 1 1  -23   14   37 o   24.839   4.0001   7.9054   1.3753   6.9949   2.6388   8.8965   2.8723   23.236   5.7112   26.442   5.6023 -3.206469 8.000214 
1 1 1  -23   14   38 o   36.802   3.5477   0.0000   0.0000  ?   ?    15.071   2.6112  ?   ?    36.802   3.5477      ?      ? 
1 1 1  -23   15    1 o   73.442   1.6586   54.334   1.6664   56.181   2.9368   51.911   3.8523   74.912   1.9602   71.973   2.6762 2.938164 3.317283 
1 1 1  -23   15    2 o   75.970   1.6790   57.928   1.7332   57.081   4.1195   58.543   2.9921   75.470   2.7293   76.471   1.9564 -1.000839 3.358023 
1 1 1  -23   15    3 o   16.338   3.3901   2.6873   0.8714   1.6312   1.8432   3.6342   1.6527   14.039   5.0873   18.637   4.4823 -4.598040 6.780251 
1 1 1  -23   15    4 o  131.426   2.1464  173.219   3.9868  172.176   8.1285  174.222   7.8244  131.031   3.1018  131.822   2.9678 -0.7919464 4.292853 
1 1 1  -23   15    5 o  113.858   1.8081  130.143   2.8962  125.307   6.0703  134.557   5.5388  111.817   2.7144  115.899   2.3895 -4.082314 3.616286 
1 1 1  -23   15    6 o  183.344   2.0437  336.912   5.2975  325.927   10.408  348.300   10.789  180.302   2.8863  186.386   2.8942 -6.084442 4.087412 
1 1 1  -23   15    7 o   75.791   1.7787   57.468   1.8999   59.480   4.0305   55.674   3.5942   77.038   2.6159   74.544   2.4108 2.493126 3.557379 
1 1 1  -23   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   15    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   15   10 o   61.949   1.6549   32.744   1.1857   57.311   4.2977   23.384   1.6374   75.572   2.8435   48.327   1.6941 27.24473 3.309861 
1 1 1  -23   15   11 o   44.805   1.6610   19.620   0.9167   21.842   2.7095   18.484   1.3855   46.642   2.9046   42.967   1.6123 3.675446 3.322019 
1 1 1  -23   15   12 o  110.396   1.5566  122.175   2.4112  122.130   5.1978  122.213   4.4974  110.358   2.3550  110.434   2.0362 -0.7645416E-01 3.113228 
1 1 1  -23   15   13 f  123.214   1.5678  150.673   2.6792  165.925   6.2147  139.115   4.7094  128.608   2.4161  117.820   1.9986 10.78864 3.135577 
1 1 1  -23   15   14 o  146.534   1.7640  213.749   3.6066  234.771   8.1746  197.152   6.4543  152.886   2.6734  140.182   2.3021 12.70418 3.528013 
1 1 1  -23   15   15 o   51.651   1.2812   26.729   0.9315   26.926   1.9784   26.554   1.7603   51.824   1.9087   51.478   1.7097 0.3460541 2.562476 
1 1 1  -23   15   16 o   74.451   1.4061   55.766   1.4423   54.236   3.2901   56.961   2.5682   73.510   2.2379   75.392   1.7032 -1.882072 2.812288 
1 1 1  -23   15   17 o   87.572   1.3788   75.985   1.6665   84.406   3.9352   69.799   2.8907   91.700   2.1457   83.443   1.7322 8.256882 2.757616 
1 1 1  -23   15   18 o   27.097   1.9697   7.3817   0.7465   9.1607   1.5944   5.8153   1.4039   30.172   2.6421   24.023   2.9220 6.149216 3.939431 
1 1 1  -23   15   19 o   35.810   1.6297   12.898   0.8144   16.217   1.7295   9.9441   1.5391   40.178   2.1523   31.441   2.4476 8.737305 3.259310 
1 1 1  -23   15   20 o  111.965   1.6393  124.593   2.5569  142.058   5.8737  111.130   4.5281  118.783   2.4724  105.146   2.1533 13.63735 3.278625 
1 1 1  -23   15   21 o   31.483   1.8784   9.9628   0.8269   7.8121   1.5452   12.439   1.7787   27.827   2.7765   35.139   2.5309 -7.312059 3.756897 
1 1 1  -23   15   22 o   88.106   1.4679   77.830   1.8036   80.523   4.0335   75.651   3.2625   89.437   2.2550   86.776   1.8798 2.660103 2.935740 
1 1 1  -23   15   23 o   37.699   2.0208   14.397   1.0645   14.199   2.3255   14.564   1.9630   37.419   3.1074   37.979   2.5844 -0.5600433 4.041642 
1 1 1  -23   15   24 o   52.980   1.7044   28.293   1.2416   28.705   2.8877   27.983   2.1780   53.250   2.7114   52.711   2.0660 0.5392570 3.408871 
1 1 1  -23   15   25 o   28.839   2.3734   8.6467   0.9392   11.099   1.8924   6.2300   1.8647   33.055   2.8624   24.622   3.7867 8.433336 4.746818 
1 1 1  -23   15   26 o   45.666   1.6435   21.110   1.0614   21.403   2.1320   20.819   2.1135   45.983   2.3182   45.349   2.3303 0.6342087 3.287024 
1 1 1  -23   15   27 o   37.672   2.3130   14.592   1.2158   14.607   2.6819   14.580   2.2241   37.592   3.5670   37.753   2.9457 -0.1604004 4.626087 
1 1 1  -23   15   28 o   26.929   2.5809   7.4877   0.9741   7.0042   1.7787   8.0732   2.1535   26.035   3.4160   27.824   3.8698 -1.789371 5.161816 
1 1 1  -23   15   29 o   33.206   2.1417   11.242   0.9755   12.174   2.3255   10.568   1.6804   34.258   3.3941   32.154   2.6130 2.103756 4.283464 
1 1 1  -23   15   30 o   14.170   3.4935   1.8816   0.8941   0.7803   1.6620   3.1642   1.9354   11.493   4.6507   16.847   5.2143 -5.354319 6.986959 
1 1 1  -23   15   31 o   81.807   1.8019   68.817   2.0820   65.458   4.1871   72.140   4.1411   79.753   2.6251   83.861   2.4690 -4.108559 3.603744 
1 1 1  -23   15   32 o   24.426   3.1915   6.5519   1.0378   5.4282   1.7818   8.1193   2.4852   22.103   4.1827   26.748   4.8217 -4.645092 6.383066 
1 1 1  -23   15   33 o   12.666   3.5246   1.1233   0.8472   0.2458   1.3087   2.7341   2.4023   9.4592   4.0031   15.872   5.8023 -6.413279 7.049244 
1 1 1  -23   15   34 o   21.444   3.8429   5.5837   1.1730   6.5249   2.4269   4.7032   2.2702   23.300   5.3223   19.588   5.5447 3.711819 7.685723 
1 1 1  -23   15   35 o   33.179   2.7634   12.173   1.2959   12.807   2.6419   11.563   2.5436   34.050   3.8795   32.309   3.9364 1.741386 5.526836 
1 1 1  -23   15   36 o   24.112   3.1187   6.8958   1.0004   8.6292   1.8801   4.9244   2.1381   28.291   3.3227   19.933   5.2787 8.357794 6.237369 
1 1 1  -23   15   37 o   20.176   3.4327   5.0795   1.0505   7.0164   1.9907   2.9153   2.2241   24.951   3.9892   15.401   5.5876 9.549545 6.865482 
1 1 1  -23   16    1 o   75.865   1.6829   57.605   1.8024   59.234   3.7632   56.107   3.4591   76.890   2.4471   74.840   2.3110 2.049423 3.365873 
1 1 1  -23   16    2 o   67.848   1.8168   46.163   1.6908   45.899   3.9352   46.363   2.9645   67.657   2.9082   68.039   2.1785 -0.3811722 3.633675 
1 1 1  -23   16    3 o  174.302   2.0156  304.618   4.9681  301.756   9.9748  307.458   9.8980  173.483   2.8749  175.122   2.8260 -1.639069 4.031283 
1 1 1  -23   16    4 o   41.659   2.4575   17.427   1.4460   17.249   2.9676   17.596   2.8201   41.446   3.5800   41.871   3.3676 -0.4249268 4.914959 
1 1 1  -23   16    5 o  112.344   1.7219  126.326   2.7267  111.059   5.2439  142.863   5.6801  105.276   2.4906  119.413   2.3784 -14.13721 3.443751 
1 1 1  -23   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   16    9 o  159.120   2.1832  252.229   4.3100  261.270   12.319  247.363   6.6294  161.118   3.8229  157.123   2.1096 3.994629 4.366346 
1 1 1  -23   16   10 o  107.573   1.8143  110.364   2.2706  132.756   7.4527  100.553   3.2655  114.933   3.2422  100.213   1.6293 14.72005 3.628555 
1 1 1  -23   16   11 o  149.591   2.2684  214.882   3.9144  253.643   12.921  198.036   5.6156  158.599   4.0734  140.584   1.9972 18.01492 4.536718 
1 1 1  -23   16   12 o  116.486   1.5602  135.929   2.5323  137.199   5.6402  134.895   4.5957  116.949   2.4114  116.022   1.9805 0.9273529 3.120461 
1 1 1  -23   16   13 o   94.839   1.4068   90.133   1.8864   92.323   3.8400   88.019   3.7079   95.970   2.0006   93.709   1.9784 2.261162 2.813651 
1 1 1  -23   16   14 o   77.875   1.3006   60.899   1.4243   58.792   2.9952   62.810   2.7156   76.576   1.9557   79.173   1.7150 -2.597374 2.601151 
1 1 1  -23   16   15 o   47.726   1.4412   22.142   0.9372   27.691   2.3531   18.469   1.5575   52.527   2.2399   42.924   1.8142 9.602795 2.882490 
1 1 1  -23   16   16 o   65.598   1.3432   41.841   1.2099   54.230   2.9737   33.343   2.0398   73.524   2.0223   57.673   1.7684 15.85020 2.686425 
1 1 1  -23   16   17 o   16.449   3.2166   2.8446   0.7955   1.8493   1.8739   3.5789   1.3824   14.441   5.1397   18.457   3.8689 -4.016449 6.433151 
1 1 1  -23   16   18 o   8.3975   2.7017  -0.7779   0.5422   0.5130   1.8094  -1.3302   0.7741   11.756   4.8186   5.0390   2.4451 6.717059 5.403487 
1 1 1  -23   16   19 o  106.182   1.6847  112.995   2.4842  117.316   5.6463  109.600   4.4360  107.923   2.6159  104.441   2.1237 3.481697 3.369426 
1 1 1  -23   16   20 o   45.590   1.5865   21.341   0.9700   18.429   2.2610   23.528   1.6988   42.759   2.6439   48.421   1.7542 -5.662483 3.172923 
1 1 1  -23   16   21 o   58.704   1.5262   34.508   1.2609   37.386   2.7249   32.029   2.3470   60.961   2.2349   56.447   2.0789 4.514050 3.052351 
1 1 1  -23   16   22 o   38.778   1.9768   15.098   1.0687   19.406   2.3501   11.505   1.9599   43.834   2.6807   33.722   2.9061 10.11257 3.953617 
1 1 1  -23   16   23 o   33.027   2.1147   10.648   0.9504   15.827   2.3531   7.1393   1.5944   39.517   2.9774   26.538   3.0040 12.97940 4.229493 
1 1 1  -23   16   24 o   40.326   1.8746   16.371   1.0581   13.044   1.9569   20.287   2.3040   35.877   2.7272   44.776   2.5728 -8.898972 3.749257 
1 1 1  -23   16   25 o   16.971   3.4687   3.0846   0.8885   3.7048   1.7940   2.4760   1.7603   18.472   4.8096   15.471   4.9997 3.001287 6.937479 
1 1 1  -23   16   26 o   55.607   1.6876   31.423   1.2966   30.606   2.9307   32.072   2.3255   54.864   2.6709   56.350   2.0635 -1.486141 3.375122 
1 1 1  -23   16   27 o   41.647   1.8431   17.641   1.0631   17.397   1.8954   17.953   2.4207   41.408   2.2887   41.887   2.8896 -0.4780350 3.686203 
1 1 1  -23   16   28 o   39.942   2.1525   16.395   1.2157   16.159   2.4330   16.632   2.4299   39.646   3.0685   40.239   3.0194 -0.5936089 4.304905 
1 1 1  -23   16   29 o   24.954   2.4372   6.4381   0.8518   7.9196   1.8493   5.1732   1.5790   27.627   3.3470   22.280   3.5435 5.347099 4.874307 
1 1 1  -23   16   30 o   31.888   2.2844   10.343   1.0086   12.887   2.3962   8.4941   1.7418   35.130   3.4104   28.646   3.0403 6.484634 4.568817 
1 1 1  -23   16   31 o   30.494   2.1349   9.6566   0.9198   9.1300   1.7787   10.221   1.9046   29.641   3.0003   31.347   3.0380 -1.705471 4.269843 
1 1 1  -23   16   32 o   28.989   3.2671   9.4299   1.2841   7.9350   2.6327   10.853   2.5068   26.197   5.2098   31.781   3.9438 -5.584343 6.534172 
1 1 1  -23   16   33 o   42.498   2.4639   19.069   1.4616   24.195   3.2348   14.844   2.6665   47.733   3.3884   37.263   3.5779 10.46999 4.927748 
1 1 1  -23   16   34 o   18.164   3.4809   3.9174   0.9175   3.6065   1.8033   4.2394   1.8678   17.423   4.9448   18.904   4.9005 -1.481186 6.961778 
1 1 1  -23   16   35 o   8.9675   2.7691  -0.2405   0.7027  -1.2380   1.5053   0.6328   1.3179   7.8982   3.7088   10.037   4.1129 -2.138670 5.538142 
1 1 1  -23   16   36 o   13.140   3.8172   0.8690   1.2157   3.4222   2.6634  -1.2749   2.2364   16.459   6.0971   9.8222   4.5945 6.636578 7.634354 
1 1 1  -23   16   37 o   22.871   4.0180   6.7423   1.2897   5.4651   2.3531   8.2913   2.8539   20.495   5.5883   25.246   5.7748 -4.751410 8.036039 
1 1 1  -23   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   17    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   17    7 o   96.982   1.7293   92.658   1.9641   99.044   6.1686   89.675   2.8815   99.314   3.1056   94.649   1.5222 4.664543 3.458595 
1 1 1  -23   17    8 o   27.954   3.2413   9.4617   0.8532   5.2869   2.8907   11.210   1.2104   22.453   6.2250   33.456   1.8089 -11.00302 6.482503 
1 1 1  -23   17    9 o   50.572   2.0123   24.215   1.0694   29.181   4.0028   22.404   1.4592   53.839   3.7174   47.306   1.5423 6.533615 4.024620 
1 1 1  -23   17   10 o  132.518   2.1230  172.874   3.2336  186.255   10.439  166.868   4.6848  135.967   3.8387  129.069   1.8148 6.897369 4.246070 
1 1 1  -23   17   11 o   35.551   2.5680   11.754   0.9040   14.911   3.6833   10.727   1.1981   38.378   4.7987   32.723   1.8306 5.655090 5.136024 
1 1 1  -23   17   12 o   68.980   1.2513   46.310   1.1599   55.314   2.9891   40.600   1.8954   74.285   2.0119   63.676   1.4883 10.60866 2.502568 
1 1 1  -23   17   13 o  123.123   1.5390  151.267   2.6388  160.005   5.9720  144.350   4.7278  126.256   2.3650  119.990   1.9701 6.266724 3.078075 
1 1 1  -23   17   14 o   58.912   1.3809   33.318   1.0762   42.274   2.9092   28.060   1.7080   64.902   2.2412   52.922   1.6137 11.97973 2.761730 
1 1 1  -23   17   15 o   96.775   1.5217   94.146   2.0704   91.223   4.3653   96.783   3.9383   95.321   2.2898   98.229   2.0047 -2.907532 3.043313 
1 1 1  -23   17   16 o   52.940   1.4147   27.385   1.0043   32.148   2.5897   24.367   1.6404   56.575   2.2887   49.305   1.6636 7.269135 2.829447 
1 1 1  -23   17   17 o   46.348   1.6198   22.058   0.9865   19.366   2.4146   23.919   1.6681   43.855   2.7529   48.842   1.7077 -4.986588 3.239556 
1 1 1  -23   17   18 o   38.976   1.6347   14.951   0.8817   18.281   2.0982   12.537   1.5206   42.627   2.4611   35.325   2.1523 7.301941 3.269488 
1 1 1  -23   17   19 o   89.155   1.4957   79.113   1.8685   91.251   4.1748   69.280   3.3823   95.269   2.1911   83.041   2.0365 12.22749 2.991350 
1 1 1  -23   17   20 o   49.377   1.5664   24.401   1.0865   26.324   2.3747   22.779   2.0029   51.149   2.3213   47.606   2.1037 3.542423 3.132717 
1 1 1  -23   17   21 o   76.782   1.5725   59.533   1.6973   55.585   3.5236   63.203   3.2747   74.283   2.3717   79.280   2.0653 -4.997070 3.144916 
1 1 1  -23   17   22 f   77.016   1.5788   59.370   1.7003   64.063   3.8031   55.576   3.0751   79.712   2.3855   74.319   2.0688 5.392960 3.157660 
1 1 1  -23   17   23 o   31.067   2.1294   9.7888   0.9342   9.6215   1.8033   9.9686   1.9384   30.804   2.9270   31.329   3.0936 -0.5254879 4.258853 
1 1 1  -23   17   24 o   23.453   2.3805   5.6169   0.7893   5.8337   1.6036   5.4067   1.5544   23.900   3.3547   23.005   3.3784 0.8947163 4.761076 
1 1 1  -23   17   25 o   23.455   3.2707   5.9356   1.0511   5.0411   2.2426   6.7246   1.9784   21.398   5.2683   25.511   3.8774 -4.113060 6.541362 
1 1 1  -23   17   26 o   53.502   1.5724   28.851   1.1844   33.006   2.5375   25.215   2.2211   57.098   2.2220   49.905   2.2253 7.192425 3.144720 
1 1 1  -23   17   27 o   35.874   2.1440   13.226   1.0827   13.710   2.0828   12.703   2.2548   36.613   2.8444   35.135   3.2088 1.477638 4.288036 
1 1 1  -23   17   28 f   29.815   2.8848   9.3744   1.2025   9.0532   2.5928   9.6522   2.2426   29.201   4.4395   30.428   3.6850 -1.226831 5.769605 
1 1 1  -23   17   29 o   33.472   2.1747   11.655   1.0157   10.454   2.1412   12.740   1.9323   31.710   3.3762   35.234   2.7420 -3.524794 4.349466 
1 1 1  -23   17   30 o   20.832   3.3765   4.6161   0.9673   7.9288   2.4668   2.4791   1.5913   26.635   4.8066   15.028   4.7434 11.60665 6.752970 
1 1 1  -23   17   31 o   34.851   2.3010   12.985   1.0949   10.316   2.3316   15.348   2.0644   31.146   3.7431   38.556   2.6771 -7.410078 4.601985 
1 1 1  -23   17   32 o   33.405   2.2522   11.688   1.0458   11.747   2.3378   11.640   1.8924   33.318   3.5083   33.491   2.8252 -0.1725731 4.504400 
1 1 1  -23   17   33 o   7.8941   2.6405  -1.7418   0.7974  -3.1181   1.9139  -0.7588   1.3670   7.7033   3.7620   8.0850   3.7064 -0.3817453 5.281080 
1 1 1  -23   17   34 o   33.190   2.6563   11.941   1.2135   12.417   2.8170   11.581   2.1320   33.417   4.2149   32.963   3.2339 0.4543610 5.312583 
1 1 1  -23   17   35 o   26.039   3.2570   7.5101   1.1329   5.2408   1.8616   11.038   2.8938   21.125   4.5368   30.954   4.6744 -9.829195 6.514045 
1 1 1  -23   17   36 o   47.450   2.4287   24.719   1.5979   25.983   2.9430   23.218   3.4959   49.276   2.9862   45.625   3.8311 3.650604 4.857497 
1 1 1  -23   17   37 o   35.125   4.5653   0.0000   0.0000  ?   ?    14.527   3.2072  ?   ?    35.125   4.5653      ?      ? 
1 1 1  -23   18    1 o   78.119   1.2047   61.049   1.3290   62.816   2.7648   59.412   2.5590   79.204   1.7454   77.033   1.6610 2.170967 2.409369 
1 1 1  -23   18    2 o   75.723   1.3919   57.610   1.4842   52.700   3.0136   62.374   2.9245   72.528   2.0776   78.919   1.8529 -6.391304 2.783789 
1 1 1  -23   18    3 o   93.031   1.3935   86.232   1.8104   91.696   4.0581   81.832   3.2686   95.665   2.1210   90.397   1.8079 5.268059 2.786958 
1 1 1  -23   18    4 o   86.450   1.4146   74.483   1.7198   68.518   3.1826   81.497   3.7417   82.709   1.9240   90.191   2.0743 -7.482323 2.829218 
1 1 1  -23   18    5 o   51.214   1.4230   26.292   1.0290   24.256   2.0337   28.376   2.0828   49.204   2.0666   53.224   1.9567 -4.019707 2.845918 
1 1 1  -23   18    6 o   71.763   1.4151   51.578   1.4357   53.333   2.9245   49.886   2.8201   72.962   2.0042   70.565   1.9982 2.396660 2.830120 
1 1 1  -23   18    7 o   60.245   1.5332   34.419   1.0842   42.234   3.5359   30.963   1.5636   64.872   2.7253   55.618   1.4057 9.254269 3.066446 
1 1 1  -23   18    8 o   19.247   3.1735   3.2620   0.7237   6.4727   2.4914   1.9476   1.0199   24.820   5.1875   13.674   3.6571 11.14564 6.346967 
1 1 1  -23   18    9 o   15.207   3.2990   2.0069   0.6352   3.6434   2.2518   1.3640   0.8847   18.807   5.5856   11.607   3.5122 7.200420 6.598018 
1 1 1  -23   18   10 o   28.499   2.1665   7.4514   0.7516   10.663   2.4177   6.0027   1.0906   32.532   3.7159   24.467   2.2286 8.064404 4.332943 
1 1 1  -23   18   11 o  110.845   1.8275  115.604   2.3559  146.267   7.8459  102.445   3.3669  120.560   3.2539  101.131   1.6646 19.42822 3.655015 
1 1 1  -23   18   12 o  138.792   1.7866  190.405   3.4291  219.381   8.1101  169.178   5.9412  147.743   2.7447  129.841   2.2879 17.90170 3.573180 
1 1 1  -23   18   13 o   59.298   1.4236   34.282   1.1411   41.162   2.9030   29.826   1.8801   64.040   2.2666   54.556   1.7231 9.484760 2.847160 
1 1 1  -23   18   14 o   40.060   1.4510   16.670   0.7808   11.010   1.5882   22.143   1.5360   33.110   2.3984   47.009   1.6337 -13.89913 2.901935 
1 1 1  -23   18   15 o  124.882   1.7267  154.647   2.9681  172.388   7.0717  141.816   5.1149  130.904   2.7011  118.860   2.1516 12.04375 3.453355 
1 1 1  -23   18   16 o   50.374   1.3999   25.867   0.9667   22.358   2.1350   28.769   1.7664   47.176   2.2628   53.572   1.6486 -6.395603 2.799709 
1 1 1  -23   18   17 o   28.252   2.0512   7.8619   0.7808   9.1085   1.9845   7.0533   1.2872   30.021   3.3052   26.482   2.4302 3.539185 4.102461 
1 1 1  -23   18   18 o   65.373   1.4998   41.837   1.3267   49.656   3.3577   36.729   2.1934   70.250   2.3898   60.497   1.8128 9.753201 2.999599 
1 1 1  -23   18   19 o  131.955   1.6385  174.559   3.0471  189.966   6.5126  161.013   5.7262  137.388   2.3702  126.521   2.2629 10.86689 3.276975 
1 1 1  -23   18   20 o   52.342   1.6479   27.848   1.1214   26.410   2.8785   28.766   1.8371   51.145   2.8140   53.538   1.7156 -2.393349 3.295772 
1 1 1  -23   18   21 o   20.490   3.2667   4.2907   0.9105   6.5833   2.2487   2.7310   1.5299   24.906   4.6865   16.074   4.5522 8.831703 6.533418 
1 1 1  -23   18   22 o   20.205   2.4950   4.2283   0.6945   4.1257   1.4531   4.3223   1.3302   19.782   3.8085   20.628   3.2242 -0.8457451 4.989966 
1 1 1  -23   18   23 f   18.834   3.0600   3.7829   0.8609   5.7692   1.7234   1.8002   1.7203   23.743   3.6292   13.924   4.9277 9.818889 6.119946 
1 1 1  -23   18   24 o   22.727   3.2440   5.5480   1.0113   4.7677   2.1842   6.2208   1.8831   20.871   5.2367   24.583   3.8302 -3.711563 6.487944 
1 1 1  -23   18   25 o   26.362   2.3769   6.8869   0.8582   9.2744   2.1289   5.2746   1.4377   30.019   3.5459   22.704   3.1662 7.315092 4.753737 
1 1 1  -23   18   26 o   30.204   2.3159   9.3179   0.9514   5.8675   1.6988   13.710   2.1627   23.814   3.5669   36.595   2.9549 -12.78099 4.631867 
1 1 1  -23   18   27 o   16.804   3.6735   2.9839   1.0280   1.5206   2.1811   4.2885   1.9446   13.954   5.4317   19.653   4.9471 -5.699051 7.346940 
1 1 1  -23   18   28 o   55.344   1.5765   31.129   1.2305   31.076   2.5682   31.178   2.3624   55.261   2.3237   55.427   2.1311 -0.1665115 3.152937 
1 1 1  -23   18   29 f   24.255   3.0821   6.7998   0.9514   4.3899   2.2088   8.6231   1.6712   19.580   5.4456   28.929   2.8884 -9.348434 6.164187 
1 1 1  -23   18   30 o   43.164   1.7521   19.156   1.0648   18.180   2.2026   20.069   2.0613   42.033   2.6201   44.295   2.3268 -2.262276 3.504166 
1 1 1  -23   18   31 o   33.701   2.2006   11.730   1.0218   13.114   2.4238   10.721   1.7664   35.232   3.4398   32.169   2.7455 3.062447 4.401118 
1 1 1  -23   18   32 o   21.365   3.5406   5.3582   1.0483   4.5711   2.3409   5.9965   1.8985   19.540   5.6627   23.190   4.2519 -3.650017 7.081267 
1 1 1  -23   18   33 o   39.363   1.9911   16.211   1.1067   15.901   2.1350   16.546   2.2979   39.021   2.7357   39.705   2.8936 -0.6838951 3.982128 
1 1 1  -23   18   34 o   16.707   3.7099   2.6470   1.1295  -0.3502   1.9261   6.8966   2.7310   10.118   4.5489   23.296   5.8619 -13.17817 7.419846 
1 1 1  -23   18   35 o   20.840   4.0997   5.5721   1.2670   6.2515   2.4115   4.8200   2.6696   22.470   5.4207   19.210   6.1520 3.259645 8.199417 
1 1 1  -23   18   36 o   23.162   4.2746   7.1809   1.4129   7.4588   2.5590   6.8383   3.1549   24.337   5.3998   21.987   6.6281 2.350107 8.549238 
1 1 1  -23   18   37 o   27.844   3.9002   0.0000   0.0000  ?   ?    8.8166   2.1719  ?   ?    27.844   3.9002      ?      ? 
1 1 1  -23   19    1 o  133.165   1.7587  178.190   3.3020  168.994   6.7676  186.953   6.4481  129.784   2.6073  136.547   2.3611 -6.762268 3.517495 
1 1 1  -23   19    2 o   96.338   1.4271   93.122   1.9399   85.552   3.8676  100.740   3.8922   92.397   2.0929  100.279   1.9407 -7.881462 2.854250 
1 1 1  -23   19    3 o   47.505   1.4087   22.862   0.9317   19.031   1.9139   26.496   1.8155   43.574   2.1961   51.436   1.7649 -7.861671 2.817374 
1 1 1  -23   19    4 o  143.013   1.7938  205.129   3.6273  209.185   7.3574  201.185   7.1547  144.405   2.5475  141.621   2.5260 2.784317 3.587534 
1 1 1  -23   19    5 o  168.195   1.9025  283.944   4.5233  295.876   9.1085  272.173   8.9856  171.714   2.6522  164.675   2.7283 7.038345 3.804971 
1 1 1  -23   19    6 o   41.090   2.2584   16.415   0.9080   18.156   3.6065   15.830   1.2134   42.417   4.2513   39.764   1.5258 2.653435 4.516783 
1 1 1  -23   19    7 o  177.848   2.5888  315.149   5.4480  328.430   16.715  308.727   8.0824  180.230   4.6371  175.466   2.3031 4.763458 5.177525 
1 1 1  -23   19    8 o  119.361   2.0781  132.027   2.5906  169.949   9.9533  118.684   3.5021  129.856   3.8324  108.867   1.6084 20.98911 4.156267 
1 1 1  -23   19    9 o   34.739   2.5617   12.014   0.9389   12.494   3.3423   11.827   1.3056   35.123   4.7581   34.356   1.9001 0.7669067 5.123477 
1 1 1  -23   19   10 o  103.423   2.0277  104.939   2.3093  114.048   7.9042  101.179   3.2625  106.341   3.7165  100.506   1.6230 5.834450 4.055412 
1 1 1  -23   19   11 f  134.287   2.2731  177.530   3.4539  192.553   11.400  171.000   4.9551  137.966   4.1315  130.607   1.8970 7.358871 4.546189 
1 1 1  -23   19   12 o   83.607   1.7343   0.0000   0.0000  ?   ?    70.051   2.9000  ?   ?    83.607   1.7343      ?      ? 
1 1 1  -23   19   13 o   31.911   1.7928   9.7308   0.7691   15.308   1.9753   6.1747   1.2595   39.032   2.5303   24.790   2.5404 14.24277 3.585570 
1 1 1  -23   19   14 f   57.686   1.3160   32.766   1.0472   38.262   2.5037   28.815   1.8002   61.753   2.0272   53.618   1.6787 8.134430 2.632010 
1 1 1  -23   19   15 o   43.287   1.3875   19.019   0.8355   15.898   1.7265   21.946   1.6189   39.789   2.1695   46.785   1.7302 -6.995960 2.774948 
1 1 1  -23   19   16 o   22.119   2.4626   4.8696   0.7589   5.9105   1.7510   4.0735   1.3394   24.162   3.6236   20.077   3.3356 4.084387 4.925124 
1 1 1  -23   19   17 o   17.383   3.3473   3.1385   0.8119   3.3638   2.0613   2.9921   1.3394   17.942   5.3473   16.823   4.0281 1.119326 6.694695 
1 1 1  -23   19   18 o   98.568   1.5357   96.967   2.1262  113.400   4.6510   83.128   3.9168  106.200   2.1897   90.935   2.1536 15.26495 3.071323 
1 1 1  -23   19   19 o   43.479   1.7248   18.201   0.9939   23.344   2.6819   15.173   1.5790   48.099   2.7879   38.859   2.0317 9.240005 3.449642 
1 1 1  -23   19   20 o   48.146   1.5653   22.628   1.0367   29.986   2.5283   17.513   1.7572   54.565   2.3167   41.727   2.1056 12.83879 3.130610 
1 1 1  -23   19   21 o   43.507   1.6731   19.050   1.0253   19.707   2.1842   18.469   1.9323   44.197   2.4710   42.817   2.2564 1.379452 3.346240 
1 1 1  -23   19   22 o   45.720   1.5711   21.081   1.0153   21.811   2.0244   20.346   2.0367   46.523   2.1758   44.918   2.2672 1.604744 3.142298 
1 1 1  -23   19   23 o   13.710   3.3656   1.7636   0.8095   2.1873   1.4899   1.2595   1.7725   14.542   4.5898   12.878   4.9236 1.663260 6.731102 
1 1 1  -23   19   24 o   9.3898   2.9198  -0.1575   0.6575   0.1352   1.8924  -0.3133   1.0076   11.220   4.7834   7.5598   3.3497 3.660042 5.839618 
1 1 1  -23   19   25 o   22.577   2.9730   5.4776   0.9167   2.6788   1.6773   8.8504   2.0214   15.828   4.8452   29.325   3.4465 -13.49737 5.945945 
1 1 1  -23   19   26 o   30.389   2.3626   9.5274   1.0104   8.1961   1.9569   10.949   2.0890   28.155   3.4751   32.622   3.2017 -4.467079 4.725224 
1 1 1  -23   19   27 o   10.915   3.0364  -0.7535   0.7427   2.8477   2.0705  -2.7679   1.1581   16.336   5.4248   5.4940   2.7297 10.84247 6.072836 
1 1 1  -23   19   28 o   38.559   2.1035   15.319   1.1466   15.744   2.2886   14.893   2.2979   39.113   2.9257   38.005   3.0231 1.108093 4.206982 
1 1 1  -23   19   29 o   32.976   2.8042   11.520   1.3062   12.279   2.7095   10.813   2.5221   34.015   3.9828   31.937   3.9486 2.078363 5.608432 
1 1 1  -23   19   30 o   24.138   3.6893   6.6918   1.2204   7.3544   2.5682   6.0918   2.3255   25.281   5.2540   22.996   5.1807 2.285837 7.378633 
1 1 1  -23   19   31 o   12.481   3.3674   0.4669   0.8818  -1.4377   1.4346   3.5051   2.2886   7.5955   3.5819   17.366   5.7034 -9.770056 6.734831 
1 1 1  -23   19   32 o   16.258   3.7272   2.9513   1.0642   1.3517   2.4115   4.2148   1.9046   13.557   5.5608   18.959   4.9645 -5.402410 7.454471 
1 1 1  -23   19   33 f   22.707   3.5980   6.0407   1.1008   6.9673   2.6143   5.3668   1.9016   23.877   5.5710   21.538   4.5547 2.338467 7.195950 
1 1 1  -23   19   34 o   22.384   3.5469   6.0199   1.0855   5.2439   1.9661   6.9765   2.4238   20.910   4.8002   23.858   5.2230 -2.948139 7.093708 
1 1 1  -23   19   35 o   29.230   3.0792   9.6327   1.2581   8.3313   2.2518   11.280   2.8508   27.191   4.1407   31.268   4.5586 -4.077635 6.158422 
1 1 1  -23   19   36 o   44.735   2.6180   22.155   1.6515   24.573   3.4959   19.989   3.1304   47.024   3.7172   42.446   3.6875 4.577793 5.235920 
1 1 1  -23   20    1 o   39.148   1.3946   15.345   0.7609   15.477   1.6927   15.237   1.3824   39.293   2.1539   39.003   1.7722 0.2901649 2.789253 
1 1 1  -23   20    2 o   81.532   1.3086   66.814   1.5009   61.965   3.0935   71.384   2.9153   78.639   1.9669   84.424   1.7266 -5.784630 2.617215 
1 1 1  -23   20    3 o  121.063   1.6597  146.941   2.8408  151.367   5.7784  142.661   5.5880  122.855   2.3517  119.271   2.3425 3.584061 3.319356 
1 1 1  -23   20    4 o  107.164   1.4640  114.863   2.2106  110.472   4.1687  119.820   4.7063  104.998   1.9851  109.330   2.1523 -4.332527 2.928020 
1 1 1  -23   20    5 o   74.825   1.3722   55.276   1.4312   65.649   3.2932   47.303   2.5313   80.935   2.0345   68.715   1.8419 12.21996 2.744375 
1 1 1  -23   20    6 o  123.181   1.8671  147.498   2.7094  166.613   8.5801  138.676   3.9598  128.691   3.3336  117.671   1.6826 11.02074 3.734159 
1 1 1  -23   20    7 o  145.340   2.0282  207.411   3.6198  228.332   10.709  196.728   5.4682  150.570   3.5561  140.109   1.9514 10.46107 4.056363 
1 1 1  -23   20    8 o   77.768   1.8262   54.930   1.4962   75.120   5.7846   47.886   2.0183   86.381   3.3483   69.156   1.4592 17.22552 3.652447 
1 1 1  -23   20    9 o   14.396   3.8938   1.3976   0.7538   1.9323   3.4898   1.2503   0.9615   17.453   6.8543   11.338   3.6968 6.115369 7.787625 
1 1 1  -23   20   10 o   89.592   1.8996   79.823   1.9373   82.959   6.2638   78.419   2.8047   90.707   3.4528   88.477   1.5850 2.230110 3.799174 
1 1 1  -23   20   11 f   35.225   2.0359   11.876   0.7740   13.996   2.7832   11.059   1.0721   37.225   3.7384   33.224   1.6135 4.000717 4.071704 
1 1 1  -23   20   12 o   60.397   1.4224   35.810   1.1613   41.177   2.9245   32.274   1.9261   64.045   2.2832   56.749   1.6971 7.295120 2.844828 
1 1 1  -23   20   13 o   78.586   1.4133   61.724   1.5360   63.873   3.5359   60.073   2.7156   79.761   2.2165   77.410   1.7541 2.351448 2.826616 
1 1 1  -23   20   14 o   61.919   1.3376   38.263   1.1505   40.262   2.6235   36.701   2.0490   63.333   2.0712   60.505   1.6933 2.827503 2.675246 
1 1 1  -23   20   15 o   46.346   1.4766   21.482   0.9188   22.029   2.2733   21.111   1.5421   46.806   2.4284   45.886   1.6804 0.9204445 2.953114 
1 1 1  -23   20   16 o   70.881   1.4490   50.190   1.3936   52.080   3.3792   48.863   2.3716   71.963   2.3479   69.799   1.6989 2.164230 2.898028 
1 1 1  -23   20   17 o   62.782   1.4340   39.856   1.2357   37.709   2.8201   41.530   2.1995   61.225   2.3030   64.339   1.7094 -3.113201 2.868087 
1 1 1  -23   20   18 o  157.191   1.9356  248.375   4.2893  276.501   9.1085  223.340   8.1070  165.567   2.7507  148.814   2.7239 16.75258 3.871140 
1 1 1  -23   20   19 o   84.714   1.5280   70.926   1.8015   87.349   4.1779   58.475   3.1672   93.166   2.2422   76.262   2.0765 16.90363 3.056060 
1 1 1  -23   20   20 o   75.607   1.4013   57.650   1.4914   51.158   2.9768   64.168   2.9891   71.306   2.0873   79.908   1.8703 -8.601944 2.802671 
1 1 1  -23   20   21 o   60.398   1.4260   36.741   1.2156   39.835   2.4545   33.706   2.4084   62.931   1.9502   57.864   2.0811 5.066444 2.852056 
1 1 1  -23   20   22 o   14.302   3.3838   2.0241   0.8039   1.7971   1.5360   2.2733   1.6865   13.637   4.6724   14.966   4.8960 -1.328809 6.767681 
1 1 1  -23   20   23 o   29.708   2.6453   9.6943   0.9549   7.0963   2.3347   11.492   1.6159   25.710   4.7165   33.706   2.3970 -7.996084 5.290668 
1 1 1  -23   20   24 f   30.274   2.3230   9.3919   0.9943   9.0655   1.9569   9.7290   2.0214   29.739   3.2901   30.810   3.2804 -1.071367 4.646048 
1 1 1  -23   20   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   20   26 f   49.158   1.8806   24.875   1.2849   22.183   2.7464   27.242   2.4146   46.522   2.9517   51.793   2.3310 -5.270905 3.761104 
1 1 1  -23   20   27 o   9.6279   2.9663  -0.2645   0.7250  -0.9308   1.2042   0.7434   1.8217   7.3986   3.4260   11.857   4.8433 -4.458672 5.932555 
1 1 1  -23   20   28 o   35.907   2.2981   13.250   1.1439   14.543   2.6511   12.270   2.0122   37.305   3.5533   34.509   2.9154 2.795853 4.596255 
1 1 1  -23   20   29 o   24.355   2.7985   6.3528   0.9345   5.1149   1.7357   7.7967   2.0244   21.555   4.1752   27.156   3.7275 -5.601084 5.596985 
1 1 1  -23   20   30 o   13.258   3.6292   1.3733   1.0029   0.3779   1.9476   2.4299   2.0675   11.386   4.8534   15.130   5.3973 -3.744573 7.258495 
1 1 1  -23   20   31 o   35.021   2.7180   13.599   1.2459   16.149   2.2149   10.319   2.8477   39.455   2.8069   30.587   4.6552 8.867912 5.435937 
1 1 1  -23   20   32 o   41.618   2.3065   18.454   1.3463   21.141   2.7034   15.787   2.6819   44.825   3.0155   38.412   3.4909 6.412865 4.612967 
1 1 1  -23   20   33 o   22.554   3.6842   6.1592   1.1370   5.7876   2.5989   6.4481   2.0214   21.402   5.8894   23.705   4.4280 -2.302860 7.368325 
1 1 1  -23   20   34 o   15.391   4.0443   2.7059   1.1958   1.9108   2.3992   3.4959   2.3839   14.028   5.6244   16.754   5.8132 -2.726340 8.088665 
1 1 1  -23   20   35 o   21.291   3.8080   5.7851   1.1503   6.2822   2.1043   5.1855   2.5375   22.839   4.7630   19.742   5.9428 3.096718 7.615946 
1 1 1  -23   20   36 o   31.254   3.8039   0.0000   0.0000  ?   ?    10.955   2.3777  ?   ?    31.254   3.8039      ?      ? 
1 1 1  -23   21    1 o  101.229   1.3574  102.685   1.9429   99.935   3.8523  105.483   3.9199   99.860   1.9288  102.597   1.9103 -2.736595 2.714733 
1 1 1  -23   21    2 o   78.994   1.3911   62.461   1.5446   63.732   3.3208   61.357   2.8877   79.733   2.0825   78.255   1.8451 1.478722 2.782243 
1 1 1  -23   21    3 o  138.140   1.7062  191.219   3.3280  199.139   6.9489  183.939   6.3867  140.872   2.4664  135.409   2.3583 5.462906 3.412421 
1 1 1  -23   21    4 o  145.118   1.7877  210.664   3.6366  220.560   7.9841  202.386   6.6785  148.201   2.6937  142.035   2.3510 6.166092 3.575356 
1 1 1  -23   21    5 o  134.993   2.2575  181.604   4.0321  191.686   10.374  175.193   6.5956  137.871   3.7623  132.116   2.4961 5.755417 4.515012 
1 1 1  -23   21    6 o  116.913   2.1354  136.375   2.8588  140.427   9.1423  134.532   4.1595  117.954   3.8753  115.872   1.7949 2.081802 4.270814 
1 1 1  -23   21    7 o  106.255   1.8082  114.469   2.3760  109.701   6.6539  117.117   3.6956  104.393   3.1870  108.118   1.7091 -3.724800 3.616320 
1 1 1  -23   21    8 o  131.729   2.0037  172.470   3.3059  181.702   9.3573  167.427   5.1118  134.238   3.4853  129.220   1.9779 5.018219 4.007470 
1 1 1  -23   21    9 o   51.377   1.7913   24.918   0.9764   30.422   3.6250   22.889   1.3363   54.944   3.2987   47.810   1.3975 7.134666 3.582573 
1 1 1  -23   21   10 o  122.759   2.1463  148.451   3.1417  161.685   9.6676  142.080   4.6541  126.487   3.8216  119.032   1.9550 7.454437 4.292594 
1 1 1  -23   21   11 o  163.156   2.5086  268.325   4.7415  269.930   14.801  267.568   6.9765  163.020   4.5396  163.291   2.1362 -0.2713318 5.017104 
1 1 1  -23   21   12 o   78.240   1.3419   61.425   1.4256   61.225   3.4068   61.569   2.4515   78.093   2.1813   78.387   1.5637 -0.2935257 2.683844 
1 1 1  -23   21   13 o   50.626   1.2654   25.621   0.8944   26.573   1.9937   24.846   1.6220   51.464   1.9370   49.788   1.6289 1.675896 2.530893 
1 1 1  -23   21   14 o   19.041   2.4447   3.6475   0.6277   5.8675   1.4961   2.0429   1.0813   24.115   3.1020   13.967   3.7794 10.14819 4.889343 
1 1 1  -23   21   15 o   74.695   1.3075   55.530   1.3455   59.446   3.1642   52.633   2.3409   76.937   2.0563   72.453   1.6154 4.484222 2.614990 
1 1 1  -23   21   16 o   36.422   1.7136   13.183   0.8405   14.303   2.1012   12.435   1.4008   37.657   2.7900   35.187   1.9906 2.470642 3.427281 
1 1 1  -23   21   17 o   25.857   2.5360   7.2003   0.8055   5.5910   1.9937   8.2913   1.3517   23.011   4.4924   28.704   2.3545 -5.692890 5.071999 
1 1 1  -23   21   18 o   32.442   1.9581   10.175   0.8583   13.563   2.2241   8.0456   1.3978   36.623   3.0365   28.260   2.4730 8.363346 3.916151 
1 1 1  -23   21   19 o   73.245   1.6369   52.983   1.6641   65.295   3.9107   43.862   2.8969   80.480   2.4296   66.010   2.1943 14.46944 3.273789 
1 1 1  -23   21   20 f   57.434   1.5652   32.930   1.2587   37.119   2.8201   29.553   2.2733   60.683   2.3236   54.186   2.0977 6.496975 3.130426 
1 1 1  -23   21   21 o   22.405   2.5909   5.1216   0.8178   5.3729   1.7449   4.8998   1.5391   22.901   3.8097   21.909   3.5125 0.9921284 5.181812 
1 1 1  -23   21   22 o   46.114   1.5991   21.428   1.0408   23.384   2.1811   19.642   1.9907   48.122   2.2662   44.106   2.2567 4.015926 3.198189 
1 1 1  -23   21   23 o   50.635   1.7638   25.660   1.2485   30.834   2.8262   21.565   2.2364   55.129   2.5633   46.140   2.4235 8.989178 3.527566 
1 1 1  -23   21   24 o   30.761   2.2934   9.9282   0.9388   5.7446   1.7695   14.656   1.9999   23.562   3.7549   37.961   2.6341 -14.39852 4.586727 
1 1 1  -23   21   25 o   22.789   2.9044   5.6645   0.8920   7.8766   1.8217   3.5420   1.7480   27.647   3.2946   17.930   4.7841 9.716656 5.808765 
1 1 1  -23   21   26 o   45.275   2.0232   20.883   1.2754   22.263   2.8907   19.793   2.2825   46.507   3.1079   44.043   2.5912 2.464161 4.046371 
1 1 1  -23   21   27 o   26.773   2.5795   7.4900   0.9750   6.8506   1.9108   8.1562   1.9907   25.579   3.7351   27.968   3.5588 -2.389177 5.159065 
1 1 1  -23   21   28 o   47.069   1.9425   21.831   1.2221   28.275   3.2379   17.925   1.9630   52.233   3.0995   41.905   2.3422 10.32775 3.884902 
1 1 1  -23   21   29 o   10.704   2.7987  -0.2350   0.6922  -2.3900   1.2042   2.6788   1.6282   5.9131   2.9127   15.495   4.7799 -9.581812 5.597428 
1 1 1  -23   21   30 f   23.855   3.0054   6.3792   0.9657   7.5325   1.8340   5.0964   2.0398   26.696   3.4349   21.014   4.9327 5.682512 6.010821 
1 1 1  -23   21   31 o   18.352   4.0721   3.9928   1.1695   3.3423   2.1473   4.7708   2.5682   16.932   5.5245   19.771   5.9841 -2.839520 8.144282 
1 1 1  -23   21   32 o   11.458   3.5144   0.3500   1.0208   0.2458   1.7572   0.4946   2.4361   10.576   4.5617   12.340   5.3474 -1.764031 7.028759 
1 1 1  -23   21   33 o   13.621   3.8046   1.4567   0.9428   0.2427   1.3885   4.0243   2.9368   9.5383   4.0829   17.703   6.4210 -8.164713 7.609128 
1 1 1  -23   21   34 o   26.010   3.9261   8.3789   1.4007   8.0886   2.7310   8.6845   2.8754   25.585   5.4953   26.435   5.6087 -0.8502617 7.852141 
1 1 1  -23   21   35 o   13.949   3.7717   2.0179   1.0725   2.7034   1.7725   0.9677   2.7156   14.940   5.0193   12.959   5.6312 1.980065 7.543472 
1 1 1  -23   21   36 o   28.165   4.1174   0.0000   0.0000  ?   ?    9.1392   2.3194  ?   ?    28.165   4.1174      ?      ? 
1 1 1  -23   22    1 o   22.680   2.1165   5.1711   0.6784   5.4282   1.3947   4.9275   1.3210   23.228   3.0021   22.132   2.9843 1.096493 4.233070 
1 1 1  -23   22    2 o   69.873   1.2944   48.848   1.2767   51.391   2.6788   46.532   2.4392   71.604   1.8705   68.141   1.7898 3.463051 2.588871 
1 1 1  -23   22    3 o  166.984   1.9744  280.191   4.6410  281.997   9.8488  278.581   8.7767  167.446   2.9409  166.522   2.6353 0.9232178 3.948880 
1 1 1  -23   22    4 o   98.489   1.4525   97.242   2.0212   98.691   4.1626   95.874   3.9291   99.196   2.0981   97.782   2.0091 1.413963 2.904939 
1 1 1  -23   22    5 o   48.157   2.0094   24.382   0.9587   21.108   3.4744   25.630   1.3240   45.717   3.7999   50.596   1.3084 -4.878906 4.018879 
1 1 1  -23   22    6 o   78.692   2.0602   60.932   1.6260   65.271   6.2116   59.394   2.2026   80.371   3.8643   77.012   1.4300 3.358971 4.120415 
1 1 1  -23   22    7 o  148.990   2.2839  217.882   3.9315  239.923   12.678  207.974   5.6986  153.968   4.1171  144.013   1.9785 9.955750 4.567837 
1 1 1  -23   22    8 o   50.841   2.2213   24.372   0.9999   29.282   4.5558   22.991   1.2810   53.765   4.2367   47.918   1.3367 5.847332 4.442596 
1 1 1  -23   22    9 o  100.652   2.0202   96.757   2.1409  114.340   7.9442   90.271   2.9307  106.378   3.7339   94.927   1.5437 11.45156 4.040443 
1 1 1  -23   22   10 o   83.116   1.9953   68.602   1.7816   71.731   6.2147   67.344   2.4975   84.243   3.6885   81.989   1.5231 2.254707 3.990609 
1 1 1  -23   22   11 o  116.038   2.2593  128.932   2.7832  152.602   10.221  120.075   3.8246  122.637   4.1670  109.438   1.7474 13.19921 4.518532 
1 1 1  -23   22   12 o   58.301   1.4047   34.269   1.1047   33.193   2.6542   35.036   1.8924   57.477   2.3089   59.124   1.6003 -1.646893 2.809302 
1 1 1  -23   22   13 o   45.516   1.4285   20.563   0.8718   22.051   2.1934   19.581   1.4469   46.838   2.3415   44.195   1.6370 2.643009 2.856973 
1 1 1  -23   22   14 f  177.505   2.0483  316.637   5.0691  329.297   11.363  306.441   9.1515  180.562   3.1467  174.448   2.6230 6.114258 4.096525 
1 1 1  -23   22   15 o   66.632   1.3793   44.331   1.2619   46.399   2.9768   42.808   2.1903   67.937   2.1908   65.327   1.6764 2.610603 2.758649 
1 1 1  -23   22   16 o   76.882   1.5274   59.348   1.6421   60.285   3.6127   58.568   3.0106   77.403   2.3337   76.360   1.9713 1.042740 3.054836 
1 1 1  -23   22   17 o   49.302   1.6339   23.593   1.0716   28.978   2.8416   20.334   1.7203   53.608   2.6503   44.995   1.9117 8.612946 3.267845 
1 1 1  -23   22   18 o   70.546   1.5202   49.850   1.4882   52.089   3.3976   48.104   2.6481   71.904   2.3626   69.188   1.9137 2.716232 3.040421 
1 1 1  -23   22   19 o   48.949   1.6784   24.284   1.1318   23.147   2.5620   25.184   2.0275   47.864   2.6764   50.035   2.0261 -2.171425 3.356818 
1 1 1  -23   22   20 o   16.642   3.0956   2.9585   0.7384   2.8877   1.5145   3.0259   1.4408   16.456   4.4815   16.829   4.2717 -0.3727036 6.191245 
1 1 1  -23   22   21 o   55.878   1.5427   30.406   1.1774   39.908   2.9491   24.091   1.9599   62.855   2.3460   48.901   2.0040 13.95343 3.085364 
1 1 1  -23   22   22 o   38.820   1.9590   15.107   1.0420   16.745   2.5098   13.944   1.7818   40.520   3.0970   37.120   2.4000 3.399918 3.918061 
1 1 1  -23   22   23 o   27.941   2.8325   8.6007   1.0102   5.3268   2.0951   11.649   1.9507   22.079   4.8750   33.803   2.8854 -11.72377 5.664937 
1 1 1  -23   22   24 o   30.254   2.3896   9.4941   1.0105   7.7568   1.9968   11.274   2.0459   27.359   3.6493   33.150   3.0859 -5.790770 4.779159 
1 1 1  -23   22   25 o   21.905   3.3767   5.2510   1.0152   6.2761   2.1903   4.3653   1.8924   23.939   4.7434   19.870   4.8071 4.069120 6.753391 
1 1 1  -23   22   26 o   41.578   2.0468   17.942   1.1678   16.254   2.6143   19.304   2.1105   39.629   3.2984   43.527   2.4243 -3.898567 4.093529 
1 1 1  -23   22   27 o   8.0916   2.6180  -1.0299   0.6901  -0.1229   1.4131  -1.8954   1.3486   9.2820   4.0479   6.9011   3.3214 2.380869 5.236097 
1 1 1  -23   22   28 o   28.655   2.5934   8.6480   1.0474   8.3927   1.9845   8.9334   2.2180   28.270   3.5099   29.039   3.8189 -0.7692451 5.186860 
1 1 1  -23   22   29 o   12.207   3.5258   0.8335   0.9696   1.6558   2.1012   0.1290   1.8002   13.735   5.3345   10.679   4.6117 3.056539 7.051525 
1 1 1  -23   22   30 f   10.534   3.2382   0.0887   0.8061  -0.3901   1.2595   0.9400   2.2395   8.2716   3.6996   12.797   5.3156 -4.525015 6.476310 
1 1 1  -23   22   31 o   42.689   2.1297   18.640   1.1836   21.486   3.2041   16.973   1.8770   44.780   3.5776   40.597   2.3117 4.183308 4.259490 
1 1 1  -23   22   32 o   30.257   3.0118   10.185   1.2862   10.644   2.5405   9.7137   2.6051   31.068   4.0886   29.446   4.4234 1.622480 6.023596 
1 1 1  -23   22   33 o   11.459   3.4262   0.6870   0.9488   0.2273   1.7449   1.2349   2.0797   10.383   4.5128   12.535   5.1566 -2.151948 6.852421 
1 1 1  -23   22   34 o   28.859   2.9530   9.3480   1.1903   8.5064   2.1381   10.405   2.6849   27.646   3.8670   30.072   4.4641 -2.426262 5.906092 
1 1 1  -23   22   35 o   15.922   4.5022   2.8358   1.5761   5.0196   3.3976   0.9462   2.9399   18.642   6.8903   13.201   5.7970 5.441378 9.004487 
1 1 1  -23   23    1 o   15.588   3.1240   2.4883   0.6983   2.7494   1.7050   2.3071   1.1827   16.335   4.8621   14.841   3.9241 1.493958 6.248050 
1 1 1  -23   23    2 o   92.140   1.3894   85.198   1.8012   83.970   3.8062   86.302   3.4191   91.493   2.0800   92.786   1.8425 -1.292488 2.778732 
1 1 1  -23   23    3 o   48.804   1.3683   23.891   0.9439   24.708   1.8831   23.071   1.8924   49.643   1.8967   47.965   1.9726 1.678135 2.736537 
1 1 1  -23   23    4 o  104.707   1.4572  109.546   2.1465  117.221   4.6449  102.952   3.9905  108.089   2.1486  101.324   1.9692 6.765465 2.914496 
1 1 1  -23   23    5 o   47.541   2.1860   22.853   0.9728   22.567   3.9260   22.948   1.2933   47.210   4.1581   47.872   1.3508 -0.6624718 4.371960 
1 1 1  -23   23    6 o  134.402   2.5395  182.712   3.6752  181.447   12.564  183.235   5.1947  133.622   4.7015  135.181   1.9214 -1.559372 5.078965 
1 1 1  -23   23    7 o   98.833   2.0033   91.966   2.1492  114.395   7.7937   83.426   2.9676  106.419   3.6618   91.247   1.6261 15.17191 4.006603 
1 1 1  -23   23    8 o  142.161   2.4873  206.962   3.9055  196.703   12.746  211.495   5.6310  139.108   4.5812  145.214   1.9389 -6.106079 4.974614 
1 1 1  -23   23    9 o   93.177   2.0195   87.881   2.0171   86.265   6.9151   88.547   2.8477   92.344   3.7442   94.010   1.5146 -1.665932 4.038913 
1 1 1  -23   23   10 o   89.134   2.0095   78.603   1.9526   83.506   6.7185   76.594   2.7525   90.844   3.6978   87.424   1.5742 3.419579 4.018962 
1 1 1  -23   23   11 o  103.473   2.3190  107.197   2.6377  110.414   8.8873  105.840   3.7509  104.222   4.2636  102.723   1.8257 1.498978 4.638086 
1 1 1  -23   23   12 o   54.203   1.4295   29.287   1.0241   30.483   2.6296   28.524   1.6773   55.062   2.3879   53.344   1.5722 1.717522 2.858961 
1 1 1  -23   23   13 o   17.734   3.0669   3.2108   0.7040   3.7571   1.9661   2.9061   1.0967   18.817   5.0980   16.651   3.4108 2.166136 6.133780 
1 1 1  -23   23   14 o   35.146   1.9638   12.907   0.8502   10.936   2.2917   14.070   1.3517   32.849   3.4882   37.442   1.8050 -4.592777 3.927562 
1 1 1  -23   23   15 o   90.940   1.4755   83.141   1.8605   82.864   4.1963   83.362   3.3423   90.753   2.3120   91.128   1.8339 -0.3747101 2.950974 
1 1 1  -23   23   16 o   65.160   1.4006   42.928   1.2586   40.452   2.8293   44.913   2.2671   63.416   2.2307   66.904   1.6943 -3.487476 2.801238 
1 1 1  -23   23   17 o   29.845   1.9685   8.6638   0.7870   10.884   2.0644   7.2960   1.2718   32.777   3.1491   26.912   2.3629 5.865126 3.937019 
1 1 1  -23   23   18 f   91.116   1.5159   81.958   1.8775   93.724   4.6571   74.011   3.1457   96.409   2.4153   85.823   1.8327 10.58588 3.031895 
1 1 1  -23   23   19 o   29.901   2.0583   8.8431   0.8470   10.813   2.0552   7.4619   1.4408   32.634   3.1488   27.169   2.6515 5.465034 4.116529 
1 1 1  -23   23   20 o   42.699   1.4959   18.363   0.9024   19.627   1.8586   17.169   1.7541   44.128   2.1059   41.270   2.1252 2.858097 2.991827 
1 1 1  -23   23   21 o   35.985   1.7756   13.029   0.8983   15.139   1.9507   11.228   1.6650   38.667   2.5225   33.304   2.4997 5.362911 3.551285 
1 1 1  -23   23   22 o   23.917   3.0245   5.5663   0.9388   9.1853   2.6327   3.5604   1.4592   29.651   4.4395   18.184   4.1088 11.46745 6.049093 
1 1 1  -23   23   23 o   59.015   1.5502   34.407   1.2422   40.636   3.1119   30.268   2.0675   63.261   2.4596   54.769   1.8874 8.492401 3.100322 
1 1 1  -23   23   24 o   62.812   1.6217   40.097   1.4369   36.667   2.8631   43.552   2.8846   60.075   2.3829   65.549   2.2004 -5.473194 3.243434 
1 1 1  -23   23   25 o   18.655   3.7419   3.9022   1.0548   2.9798   2.3593   4.6479   1.9077   16.815   5.7880   20.494   4.7442 -3.679556 7.483885 
1 1 1  -23   23   26 o   64.533   1.6755   42.294   1.5225   45.180   3.2717   39.782   2.8477   66.539   2.4585   62.527   2.2772 4.011978 3.351067 
1 1 1  -23   23   27 o   37.437   2.0883   14.457   1.0993   14.819   2.3593   14.140   2.0582   37.807   3.1202   37.068   2.7763 0.7389069 4.176570 
1 1 1  -23   23   28 o   20.388   3.6497   4.8487   1.0792   6.0488   2.0521   3.5174   2.2764   23.256   4.5750   17.520   5.6879 5.735836 7.299480 
1 1 1  -23   23   29 o   29.596   2.9672   9.6345   1.1191   9.2989   2.7986   9.8580   1.8647   28.469   5.0998   30.724   3.0346 -2.255177 5.934422 
1 1 1  -23   23   30 o   14.251   3.7837   2.0032   1.0351   2.1750   1.9384   1.8063   2.2211   14.432   5.2183   14.071   5.4804 0.3608942 7.567398 
1 1 1  -23   23   31 o   15.634   3.7283   2.5976   1.0081   1.1059   1.7725   4.5650   2.3378   12.009   4.8263   19.259   5.6841 -7.249642 7.456679 
1 1 1  -23   23   32 o   31.577   2.5487   10.651   1.0762   11.790   2.7249   9.9072   1.7787   32.514   4.1903   30.640   2.9026 1.874331 5.097405 
1 1 1  -23   23   33 o   17.622   3.9197   3.8674   1.1156   4.4943   2.0122   3.0874   2.5037   19.175   5.1406   16.070   5.9187 3.104429 7.839447 
1 1 1  -23   23   34 o   19.306   3.9503   4.6372   1.1026   3.3178   1.8340   6.6263   2.7648   16.348   5.0791   22.264   6.0515 -5.916166 7.900543 
1 1 1  -23   23   35 o   9.4324   4.5073   0.0000   0.0000  ?   ?   -2.0306   2.3747  ?   ?    9.4324   4.5073      ?      ? 
1 1 1  -23   24    1 o   26.236   1.7655   6.6739   0.6343   9.0808   1.5729   5.0473   1.0629   30.055   2.6167   22.417   2.3707 7.637264 3.530928 
1 1 1  -23   24    2 o   17.362   2.5415   3.5080   0.6197   0.9308   1.5176   5.2869   1.0476   11.777   4.5418   22.947   2.2825 -11.17002 5.083068 
1 1 1  -23   24    3 o  113.208   1.4864  128.371   2.3734  134.037   5.0104  123.270   4.5097  115.565   2.1678  110.850   2.0341 4.714951 2.972719 
1 1 1  -23   24    4 o   37.556   1.8146   13.572   0.7273   15.652   2.6358   12.780   1.0045   39.391   3.3457   35.721   1.4061 3.670063 3.629121 
1 1 1  -23   24    5 o   59.232   1.7571   33.906   1.0732   38.363   4.0335   32.290   1.4623   61.677   3.2699   56.787   1.2875 4.890182 3.514235 
1 1 1  -23   24    6 o   68.235   1.7847   42.397   1.2440   57.237   4.9736   37.448   1.6589   75.322   3.3015   61.149   1.3564 14.17303 3.569331 
1 1 1  -23   24    7 o   50.977   1.7138   26.343   0.9294   25.577   3.2072   26.656   1.3087   50.360   3.1843   51.594   1.2682 -1.234547 3.427521 
1 1 1  -23   24    8 o   92.263   1.8796   85.351   1.8906   86.375   6.4082   84.922   2.6819   92.457   3.4655   92.068   1.4564 0.3883591 3.759116 
1 1 1  -23   24    9 o  111.575   2.2429  123.755   2.7242  130.247   9.3573  121.089   3.8431  113.261   4.1309  109.890   1.7486 3.371124 4.485722 
1 1 1  -23   24   10 o   67.982   1.7225   44.026   1.1766   51.954   4.6172   41.315   1.5790   71.733   3.2183   64.232   1.2291 7.501175 3.445071 
1 1 1  -23   24   11 o   11.624   3.5303  -0.1031   1.0437   0.2703   2.1719  -0.4485   2.0091   12.334   5.1852   10.913   4.7922 1.420971 7.060618 
1 1 1  -23   24   12 o   64.373   1.4814   41.792   1.2742   40.784   3.1334   42.483   2.1473   63.660   2.4611   65.086   1.6496 -1.425766 2.962787 
1 1 1  -23   24   13 o   66.653   1.3400   44.717   1.2245   43.816   2.8385   45.401   2.1535   66.023   2.1497   67.284   1.6003 -1.260994 2.679914 
1 1 1  -23   24   14 o   91.568   1.4620   84.650   1.8611   80.403   4.0888   88.197   3.4161   89.401   2.2868   93.736   1.8222 -4.334404 2.923990 
1 1 1  -23   24   15 o   60.480   1.3560   36.607   1.1286   37.706   2.6327   35.783   1.9753   61.238   2.1496   59.722   1.6537 1.515991 2.712085 
1 1 1  -23   24   16 o   38.205   1.7404   14.399   0.8246   15.802   2.3992   13.664   1.2564   39.514   3.0359   36.895   1.7027 2.618927 3.480822 
1 1 1  -23   24   17 o   55.610   1.5528   30.379   1.1605   35.380   2.9706   27.172   1.9046   59.217   2.5082   52.003   1.8313 7.214336 3.105620 
1 1 1  -23   24   18 o   67.018   1.4906   44.821   1.3918   49.269   3.1734   41.346   2.4791   69.918   2.2694   64.118   1.9332 5.799248 2.981167 
1 1 1  -23   24   19 o   65.813   1.5756   43.799   1.4325   42.753   3.2440   44.627   2.5651   65.036   2.4940   66.590   1.9261 -1.553467 3.151164 
1 1 1  -23   24   20 o   31.658   1.9881   10.374   0.8442   9.0194   1.9692   11.391   1.4776   29.721   3.3127   33.595   2.1992 -3.873859 3.976222 
1 1 1  -23   24   21 o   56.664   1.3828   32.001   1.0944   36.910   2.4883   28.146   1.9538   60.474   2.0574   52.855   1.8483 7.618732 2.765649 
1 1 1  -23   24   22 o   17.076   3.2424   2.7730   0.8769   5.9013   2.1443   0.6083   1.4838   23.287   4.7683   10.864   4.3951 12.42305 6.484881 
1 1 1  -23   24   23 o   21.552   3.4916   5.1346   1.0226   4.4145   2.5344   5.6218   1.7142   19.829   5.9332   23.275   3.6825 -3.445852 6.983128 
1 1 1  -23   24   24 o   13.247   3.4351   1.5114   0.8638   2.2548   1.7572   0.7926   1.6988   14.800   4.9975   11.694   4.7143 3.105841 6.870199 
1 1 1  -23   24   25 o   32.859   2.5818   11.152   1.1375   11.901   2.8447   10.654   1.8954   33.529   4.2421   32.189   2.9442 1.340500 5.163670 
1 1 1  -23   24   26 o   55.750   1.7120   31.790   1.3455   28.861   2.6849   34.732   2.6972   53.120   2.5272   58.380   2.3101 -5.259811 3.423924 
1 1 1  -23   24   27 o   12.413   3.6744   0.6965   1.0827   0.5161   2.2548   0.8632   2.0828   12.338   5.2396   12.488   5.1528 -0.1501284 7.348802 
1 1 1  -23   24   28 o   39.242   1.9759   15.976   1.0928   17.323   2.1750   14.617   2.1965   40.973   2.6542   37.511   2.9278 3.461956 3.951780 
1 1 1  -23   24   29 o   40.944   2.4127   17.666   1.3953   18.976   2.8907   16.444   2.6972   42.411   3.4080   39.476   3.4163 2.934978 4.825486 
1 1 1  -23   24   30 o   33.288   2.5243   11.847   1.1854   11.538   2.2641   12.187   2.4883   32.912   3.4396   33.665   3.6957 -0.7529716 5.048668 
1 1 1  -23   24   31 o   15.046   3.3841   2.2557   0.9576   4.4882   1.9016  -0.0092   1.9292   19.462   4.8880   10.629   4.6816 8.832756 6.768294 
1 1 1  -23   24   32 o   11.155   3.4939   0.1022   1.0746  -0.0676   1.9384   0.3133   2.4115   10.442   4.6338   11.869   5.2304 -1.427515 6.987785 
1 1 1  -23   24   33 o   16.759   3.7697   3.4408   1.0778   2.0306   2.5774   4.4544   1.8524   14.319   5.7926   19.199   4.8258 -4.880945 7.539401 
1 1 1  -23   24   34 o   12.153   3.3114   0.4132   0.9844   3.2747   1.9937  -2.3777   1.9446   16.150   5.3232   8.1564   3.9403 7.993999 6.622870 
1 1 1  -23   25    1 o   15.312   2.8290   2.2033   0.7762  -0.8479   2.0552   4.0550   1.2472   10.570   4.7268   20.053   3.1098 -9.483502 5.658014 
1 1 1  -23   25    2 o   71.112   1.2600   50.693   1.2506   50.863   2.7617   50.553   2.2856   71.203   1.9393   71.021   1.6091 0.1817856 2.519941 
1 1 1  -23   25    3 o   14.536   2.7943   2.1480   0.6648   0.5315   1.5084   3.4222   1.1889   10.952   4.4311   18.120   3.4057 -7.168169 5.588698 
1 1 1  -23   25    4 o   52.150   1.9406   23.833   0.8781   34.495   4.3100   21.105   1.1028   58.389   3.6908   45.911   1.2011 12.47789 3.881290 
1 1 1  -23   25    5 o   63.522   1.7740   38.300   1.1020   45.502   4.4728   35.945   1.4623   67.129   3.3315   59.915   1.2203 7.213966 3.547954 
1 1 1  -23   25    6 o   32.441   2.6067   9.6279   0.7467   12.709   3.4990   8.7921   0.9492   35.264   4.9611   29.618   1.6025 5.646948 5.213492 
1 1 1  -23   25    7 o   87.694   1.9577   75.642   1.7235   81.393   6.5833   73.602   2.3347   89.669   3.6709   85.719   1.3618 3.949852 3.915353 
1 1 1  -23   25    8 o  103.998   2.2314  109.891   2.6073  107.250   8.3958  111.080   3.7816  102.761   4.0851  105.235   1.7967 -2.474907 4.462781 
1 1 1  -23   25    9 o  115.668   2.0771  133.674   2.8501  138.645   8.6968  131.251   4.2394  116.963   3.7178  114.374   1.8533 2.589012 4.154104 
1 1 1  -23   25   10 o   32.383   3.5395   12.046   0.8712   9.1023   3.9444   12.881   1.1182   28.920   6.9050   35.845   1.5598 -6.924997 7.078969 
1 1 1  -23   25   11 o   56.505   2.2121   33.969   1.5258   26.625   4.0489   38.409   2.4484   51.166   3.9566   61.844   1.9795 -10.67776 4.424186 
1 1 1  -23   25   12 o   17.360   2.2547   2.9884   0.5264   4.8599   1.2995   1.7142   0.8847   21.936   2.9619   12.784   3.4003 9.152573 4.509440 
1 1 1  -23   25   13 f   13.287   2.9608   1.7105   0.6134   2.4484   1.4561   1.1735   1.0598   15.322   4.4745   11.253   3.8788 4.068789 5.921693 
1 1 1  -23   25   14 o   46.109   1.3180   21.293   0.8459   21.882   1.9016   20.822   1.5237   46.663   2.0376   45.555   1.6724 1.107391 2.636013 
1 1 1  -23   25   15 o   28.714   1.6813   8.3678   0.6287   8.0394   1.6159   8.5770   1.0291   28.202   2.8649   29.227   1.7606 -1.025278 3.362595 
1 1 1  -23   25   16 o   72.061   1.3851   51.790   1.3864   56.064   3.1857   48.498   2.4545   74.635   2.1342   69.487   1.7662 5.148430 2.770209 
1 1 1  -23   25   17 o   25.944   2.2146   6.7440   0.7597   7.2530   1.9661   6.4235   1.2380   26.658   3.6876   25.230   2.4535 1.428326 4.429164 
1 1 1  -23   25   18 o   14.374   3.3847   1.9590   0.8320   0.9554   2.0828   2.6266   1.3855   13.044   5.2360   15.704   4.2907 -2.659866 6.769474 
1 1 1  -23   25   19 o   71.744   1.6094   51.014   1.5451   57.108   3.9506   47.100   2.5375   75.081   2.6309   68.408   1.8547 6.673676 3.218896 
1 1 1  -23   25   20 f   33.431   2.2042   11.454   0.9577   11.197   2.4791   11.615   1.5606   32.972   3.7594   33.891   2.3023 -0.9191742 4.408396 
1 1 1  -23   25   21 o   76.521   1.5017   59.149   1.6080   59.468   3.5144   58.881   2.9645   76.644   2.2927   76.397   1.9402 0.2468262 3.003420 
1 1 1  -23   25   22 o   46.083   1.5791   21.190   0.9913   23.682   2.4299   19.473   1.6742   48.252   2.5180   43.913   1.9063 4.338932 3.158172 
1 1 1  -23   25   23 o   55.063   1.6461   30.788   1.2752   30.760   2.7064   30.812   2.4115   54.991   2.4608   55.136   2.1869 -0.1446953 3.292116 
1 1 1  -23   25   24 o   29.632   2.3023   9.0974   0.9591   10.377   1.9446   7.8520   1.8924   31.749   3.0624   27.515   3.4388 4.234314 4.604690 
1 1 1  -23   25   25 o   42.335   2.1744   18.107   1.2728   22.217   3.0382   15.145   2.1903   46.286   3.2820   38.383   2.8532 7.902412 4.348857 
1 1 1  -23   25   26 o   38.741   2.0539   15.519   1.1220   14.113   2.2333   16.939   2.2548   36.923   3.0243   40.558   2.7798 -3.635662 4.107761 
1 1 1  -23   25   27 o   19.133   3.8722   4.2566   1.1937   2.2426   2.6235   5.9382   2.1903   15.433   5.9675   22.833   4.9363 -7.400106 7.744489 
1 1 1  -23   25   28 o   24.396   3.2278   6.6454   1.0890   6.1286   2.1873   7.1578   2.1688   23.120   4.8817   25.672   4.2240 -2.552794 6.455536 
1 1 1  -23   25   29 o   44.726   2.0299   20.834   1.2764   24.213   2.6450   17.682   2.4668   48.313   2.7373   41.139   2.9982 7.174309 4.059817 
1 1 1  -23   25   30 o   27.598   2.9553   8.2752   1.1354   9.8396   2.6266   7.0840   1.9999   29.708   4.4207   25.487   3.9232 4.220261 5.910513 
1 1 1  -23   25   31 o   11.028   3.3562   0.4586   0.8790   0.4116   1.4008   0.5376   2.3593   9.8955   4.1624   12.161   5.2659 -2.265097 6.712314 
1 1 1  -23   25   32 o   19.623   3.2887   4.5948   0.9139   3.3946   1.8125   5.8153   1.8432   16.747   5.0188   22.499   4.2513 -5.751564 6.577372 
1 1 1  -23   25   33 o   14.427   3.8325   1.6616   1.1783   4.8753   2.6726  -0.8724   2.1074   18.981   6.1633   9.8742   4.5570 9.106470 7.664991 
1 1 1  -23   25   34 o   7.8088   3.7008   0.0000   0.0000  ?   ?   -1.4223   1.5544  ?   ?    7.8088   3.7008      ?      ? 
1 1 1  -23   26    1 f   63.730   1.3029   40.464   1.1662   47.803   2.5436   34.250   2.1535   69.030   1.8424   58.430   1.8428 10.59993 2.605798 
1 1 1  -23   26    2 f   62.861   1.2983   39.673   1.1451   39.168   2.4576   40.114   2.1443   62.472   1.9670   63.251   1.6950 -0.7793007 2.596553 
1 1 1  -23   26    3 o   84.921   1.9117   69.478   1.7189   80.158   6.2884   65.461   2.3654   89.015   3.5322   80.827   1.4633 8.187225 3.823307 
1 1 1  -23   26    4 o   69.320   1.5415   43.284   1.1402   61.034   4.3745   37.027   1.5421   77.837   2.8101   60.804   1.2681 17.03300 3.082954 
1 1 1  -23   26    5 o   54.715   1.5933   31.090   1.0144   27.255   3.0106   33.039   1.5299   52.000   2.8948   57.431   1.3319 -5.431973 3.186501 
1 1 1  -23   26    6 o   43.146   1.8245   15.977   0.7954   25.510   3.3669   13.028   1.0414   50.235   3.3512   36.058   1.4441 14.17625 3.649074 
1 1 1  -23   26    7 o   31.627   2.3539   10.927   0.7126   8.5002   2.5897   11.849   0.9830   28.867   4.4856   34.387   1.4294 -5.519878 4.707793 
1 1 1  -23   26    8 o   86.351   1.9387   74.115   1.7603   77.556   6.3037   72.782   2.4422   87.480   3.6030   85.222   1.4329 2.258324 3.877425 
1 1 1  -23   26    9 o   60.365   2.1932   35.282   1.2211   39.918   5.2163   33.866   1.5944   62.595   4.1667   58.135   1.3713 4.460026 4.386500 
1 1 1  -23   26   10 o   69.031   2.1183   46.212   1.2889   51.831   5.7784   44.599   1.6589   71.338   4.0500   66.725   1.2431 4.613182 4.236519 
1 1 1  -23   26   11 o   15.187   3.1489   2.2067   0.5774   2.3962   2.2456   2.1412   0.7772   16.048   5.6350   14.327   2.8126 1.720189 6.297893 
1 1 1  -23   26   12 o   26.081   2.6192   8.0113   0.6609   4.9582   2.1135   9.4003   0.9615   21.546   4.9974   30.616   1.5703 -9.070179 5.238302 
1 1 1  -23   26   13 o   55.970   1.4511   30.438   1.0359   35.635   2.9368   27.605   1.6005   59.473   2.4690   52.466   1.5253 7.007721 2.902175 
1 1 1  -23   26   14 o   38.104   1.6207   14.006   0.7766   16.927   2.2733   12.491   1.1796   40.931   2.7770   35.276   1.6720 5.654732 3.241484 
1 1 1  -23   26   15 o   37.090   1.6009   13.990   0.8053   13.031   1.8831   14.706   1.4070   35.923   2.6210   38.256   1.8389 -2.332397 3.201792 
1 1 1  -23   26   16 o   31.318   1.9280   9.7127   0.8178   11.173   2.0490   8.7429   1.3609   33.187   3.0871   29.449   2.3106 3.737383 3.856028 
1 1 1  -23   26   17 o   64.851   1.3670   42.760   1.2140   39.156   2.7525   45.604   2.1719   62.318   2.2084   67.383   1.6116 -5.064682 2.733949 
1 1 1  -23   26   18 o   54.009   1.4503   29.115   1.0457   30.871   2.6450   27.967   1.7295   55.266   2.3930   52.752   1.6393 2.514008 2.900636 
1 1 1  -23   26   19 o   9.8187   2.8875  -0.2412   0.7423  -1.9016   1.6896   1.0598   1.3240   8.1816   3.8684   11.456   4.2878 -3.274230 5.774958 
1 1 1  -23   26   20 o   12.204   3.1354   1.0941   0.7585  -0.2089   1.8278   2.0183   1.2964   10.537   4.5994   13.870   4.2624 -3.333050 6.270824 
1 1 1  -23   26   21 o   18.195   3.1490   3.5089   0.7905   4.7616   1.8862   2.6051   1.3609   20.869   4.6407   15.521   4.2577 5.348381 6.297904 
1 1 1  -23   26   22 o   16.277   3.0887   2.8728   0.7691   1.6036   1.5759   4.0827   1.5022   13.104   4.7084   19.449   3.9990 -6.345117 6.177488 
1 1 1  -23   26   23 o   24.065   3.1095   6.3137   0.9641   5.7969   2.3900   6.6632   1.6159   22.703   5.3460   25.426   3.1776 -2.723408 6.219018 
1 1 1  -23   26   24 o   20.387   3.1126   4.5407   0.8710   5.6617   1.8893   3.5819   1.6159   22.786   4.3028   17.988   4.4987 4.798334 6.225149 
1 1 1  -23   26   25 o   20.716   3.5069   4.7869   1.0083   5.8952   2.2487   3.8861   1.8278   22.853   5.0546   18.580   4.8625 4.272308 7.013817 
1 1 1  -23   26   26 o   27.907   2.6414   8.2493   1.0358   9.5908   2.1381   6.9888   2.0091   30.188   3.5413   25.626   3.9200 4.561701 5.282755 
1 1 1  -23   26   27 o   20.507   3.7294   4.9478   1.0994   4.1257   2.3439   5.6740   2.0705   18.690   5.7290   22.325   4.7761 -3.635525 7.458755 
1 1 1  -23   26   28 o   43.316   2.1191   19.603   1.2850   20.171   2.4054   18.951   2.7587   44.144   2.7245   42.487   3.2464 1.656681 4.238175 
1 1 1  -23   26   29 o   40.063   2.2682   17.000   1.2800   16.110   2.6327   17.842   2.4914   38.919   3.3823   41.207   3.0230 -2.287853 4.536344 
1 1 1  -23   26   30 o   27.787   3.2046   8.7806   1.1904   5.6371   2.1965   12.500   2.5989   21.705   5.1340   33.869   3.8367 -12.16420 6.409224 
1 1 1  -23   26   31 o   19.432   3.8270   4.6242   1.0897   3.2256   1.9169   6.4666   2.5252   16.241   5.2143   22.622   5.6032 -6.381063 7.654076 
1 1 1  -23   26   32 o   19.641   3.7899   4.6591   1.1329   2.4146   2.0029   7.5817   2.6081   14.539   5.2998   24.743   5.4190 -10.20332 7.579801 
1 1 1  -23   26   33 o   18.851   4.3098   4.7991   1.3076   4.7401   2.5774   4.8599   2.6542   18.771   6.0482   18.930   6.1415 -0.1596756 8.619686 
1 1 1  -23   26   34 o   12.881   5.7375   0.0000   0.0000  ?   ?    0.7741   3.0013  ?   ?    12.881   5.7375      ?      ? 
1 1 1  -23   27    1 o   48.583   1.3373   23.675   0.8916   23.808   2.0797   23.575   1.5606   48.678   2.1362   48.488   1.6092 0.1898003 2.674510 
1 1 1  -23   27    2 o   90.851   1.3827   82.509   1.7480   86.289   3.9537   79.513   3.1334   92.675   2.1331   89.028   1.7598 3.647163 2.765313 
1 1 1  -23   27    3 o   22.343   3.0126   7.5554   0.6824  -1.0568   3.1334   9.9533   0.8724   13.169   5.8641   31.518   1.3841 -18.34903 6.025217 
1 1 1  -23   27    4 o  175.652   2.6814  306.572   5.1451  329.810   17.685  297.038   7.2561  179.354   4.9303  171.950   2.1099 7.403458 5.362841 
1 1 1  -23   27    5 o   13.606   4.0178   0.5608   1.2160   0.4147   3.1795   0.6513   1.9692   14.831   6.2562   12.381   5.0428 2.449948 8.035553 
1 1 1  -23   27    6 o   55.438   2.0583   30.285   1.0689   32.493   4.4175   29.580   1.4100   56.538   3.9067   54.338   1.2975 2.199738 4.116506 
1 1 1  -23   27    7 o   41.777   2.3079   18.378   0.8080   16.389   3.5697   18.960   1.0445   40.045   4.4571   43.509   1.2003 -3.463783 4.615858 
1 1 1  -23   27    8 o   89.842   1.9938   80.245   1.9722   84.486   6.6785   78.468   2.7986   91.227   3.6604   88.457   1.5819 2.769638 3.987602 
1 1 1  -23   27    9 o   19.383   2.9784   3.4636   0.5695   4.9613   2.4023   2.9983   0.7465   21.496   5.5509   17.270   2.1613 4.226383 5.956787 
1 1 1  -23   27   10 o   67.679   2.0482   41.675   1.2866   55.910   5.7323   37.555   1.6589   74.141   3.8659   61.218   1.3549 12.92275 4.096417 
1 1 1  -23   27   11 o   18.511   3.7312   3.3448   0.6503   2.2610   3.8277   3.5666   0.7834   18.185   7.1668   18.837   2.0793 -0.6517658 7.462320 
1 1 1  -23   27   12 f   20.079   2.6957   4.0793   0.6260   4.5128   1.9661   3.8769   0.9185   20.538   4.8568   19.621   2.3407 0.9165096 5.391410 
1 1 1  -23   27   13 o   15.821   3.1652   2.3292   0.6357   3.9567   2.0797   1.6128   0.9155   19.213   5.2603   12.429   3.5219 6.784184 6.330410 
1 1 1  -23   27   14 o   11.179   3.1443   0.7435   0.6298   0.8417   2.0644   0.7004   0.9062   12.859   5.1915   9.4991   3.5490 3.359583 6.288634 
1 1 1  -23   27   15 o   31.719   1.8373   9.6509   0.7629   12.626   2.1197   7.9780   1.1919   35.290   3.0033   28.149   2.1172 7.140915 3.674532 
1 1 1  -23   27   16 o   23.726   2.5003   5.7041   0.6707   6.2239   2.1105   5.4620   0.9830   24.170   4.5332   23.283   2.1111 0.8872509 5.000639 
1 1 1  -23   27   17 o   28.668   2.0063   8.6306   0.7630   6.7369   1.7418   10.107   1.3578   25.681   3.3913   31.655   2.1447 -5.974758 4.012582 
1 1 1  -23   27   18 o   49.401   1.4745   25.227   0.9664   21.495   2.2917   27.949   1.6712   46.070   2.4872   52.731   1.5846 -6.660484 2.949081 
1 1 1  -23   27   19 o   41.265   1.5798   16.673   0.8882   21.077   2.2333   13.766   1.4746   45.597   2.4490   36.934   1.9962 8.663445 3.159512 
1 1 1  -23   27   20 o   36.155   1.9568   13.717   0.9322   11.333   2.2088   15.458   1.6128   33.202   3.3262   39.107   2.0620 -5.904987 3.913547 
1 1 1  -23   27   21 o   19.022   2.8111   4.0564   0.7311   2.4730   1.6466   5.3207   1.3148   15.241   4.8266   22.802   2.8831 -7.560858 5.622102 
1 1 1  -23   27   22 o   20.551   2.9727   4.4710   0.8149   5.6402   1.9661   3.6434   1.3916   22.748   4.4811   18.355   3.9074 4.392962 5.945459 
1 1 1  -23   27   23 o   39.336   1.9123   15.689   1.0406   17.142   2.4269   14.598   1.8217   40.819   2.9727   37.852   2.4063 2.967030 3.824588 
1 1 1  -23   27   24 o   9.7242   3.0037  -0.1331   0.7440   0.4024   1.8371  -0.4977   1.2503   11.302   4.7608   8.1469   3.6637 3.154617 6.007307 
1 1 1  -23   27   25 o   20.027   3.5951   4.5242   1.0049   5.2931   2.3101   3.9322   1.7787   21.398   5.3956   18.656   4.7527 2.742477 7.190263 
1 1 1  -23   27   26 o   25.464   3.1039   7.0975   1.0903   7.4772   2.3224   6.7615   2.0552   25.835   4.6656   25.094   4.0950 0.7410336 6.207801 
1 1 1  -23   27   27 o   28.001   3.2461   8.8023   1.2241   7.8152   2.6358   9.6584   2.2856   25.951   5.2619   30.051   3.8028 -4.100077 6.492242 
1 1 1  -23   27   28 o   43.664   2.1526   20.104   1.3112   21.900   2.4914   18.109   2.7679   45.941   2.7115   41.387   3.3439 4.554111 4.305118 
1 1 1  -23   27   29 f   14.547   3.1849   1.6241   0.9465   4.8230   1.9354  -1.4377   1.8524   20.254   4.8373   8.8396   4.1442 11.41433 6.369776 
1 1 1  -23   27   30 o   28.569   3.3293   9.4694   1.2947   8.3958   2.6849   10.469   2.5006   26.401   5.2715   30.736   4.0678 -4.335627 6.658501 
1 1 1  -23   27   31 o   24.271   3.5782   7.2246   1.1996   9.0132   2.2487   5.1794   2.5713   28.536   3.9401   20.007   5.9741 8.528866 7.156463 
1 1 1  -23   27   32 o   17.052   4.1640   3.6958   1.1720   3.1396   1.9384   4.5466   2.9645   15.906   5.2489   18.197   6.4658 -2.291591 8.328089 
1 1 1  -23   27   33 o   11.919   5.1988   0.0000   0.0000  ?   ?    0.6267   2.3316  ?   ?    11.919   5.1988      ?      ? 
1 1 1  -23   28    1 o   15.846   2.7346   2.7664   0.6589  -0.3901   2.1228   4.1871   0.9554   11.292   4.9426   20.399   2.3418 -9.106580 5.469277 
1 1 1  -23   28    2 o  112.497   2.0490  131.125   2.5544  119.221   8.1807  136.529   3.7140  108.317   3.7763  116.678   1.5916 -8.361420 4.097992 
1 1 1  -23   28    3 o   77.982   1.9135   64.125   1.4978   55.339   5.3330   67.556   2.0828   73.847   3.6109   82.118   1.2682 -8.271309 3.827088 
1 1 1  -23   28    4 o   59.877   1.9485   34.422   0.9952   39.420   4.6571   33.064   1.2657   62.293   3.7381   57.462   1.1013 4.830997 3.896978 
1 1 1  -23   28    5 f   55.177   1.9623   28.695   0.9610   34.680   4.3715   27.009   1.2319   58.425   3.7411   51.929   1.1861 6.496769 3.924590 
1 1 1  -23   28    6 o   68.760   1.8381   47.744   1.2362   47.429   4.7493   47.856   1.6712   68.399   3.4718   69.120   1.2089 -0.7208328 3.676206 
1 1 1  -23   28    7 o   45.599   2.0295   20.305   0.7950   22.263   3.6434   19.759   1.0168   46.780   3.8942   44.418   1.1446 2.361618 4.058944 
1 1 1  -23   28    8 o   11.020   3.4473   0.3478   0.4675  -0.4332   3.4560   0.4700   0.5407   14.473   6.3208   7.5666   2.7540 6.906107 6.894664 
1 1 1  -23   28    9 o   59.829   1.7998   32.117   1.0187   44.670   4.4882   28.431   1.3179   66.386   3.3804   53.273   1.2369 13.11309 3.599588 
1 1 1  -23   28   10 o   41.534   2.1481   19.188   0.7977   14.288   3.0904   20.893   1.0752   37.399   4.1317   45.669   1.1772 -8.269871 4.296156 
1 1 1  -23   28   11 o   44.103   1.3587   19.632   0.6999   19.304   2.1473   19.790   1.0383   43.760   2.4535   44.445   1.1681 -0.6849022 2.717399 
1 1 1  -23   28   12 o   35.034   1.5228   12.262   0.6880   12.730   1.8463   11.984   1.0967   35.511   2.5996   34.556   1.5868 0.9543419 3.045642 
1 1 1  -23   28   13 o   43.304   1.3900   18.422   0.7656   20.549   2.1504   17.246   1.1889   45.142   2.3818   41.466   1.4335 3.676422 2.779937 
1 1 1  -23   28   14 o   60.326   1.2191   35.328   0.9793   43.011   2.5866   30.646   1.5759   65.382   1.9781   55.271   1.4256 10.11126 2.438292 
1 1 1  -23   28   15 o   33.681   1.7129   11.903   0.7153   9.9103   1.8954   13.111   1.1489   31.231   3.0345   36.130   1.5900 -4.898800 3.425812 
1 1 1  -23   28   16 o   24.667   2.6762   6.5279   0.7363   5.8368   2.2149   6.8721   1.1028   23.230   4.9180   26.105   2.1123 -2.875259 5.352488 
1 1 1  -23   28   17 o   23.765   3.0536   6.2088   0.8192   5.2685   2.4699   6.6755   1.2257   21.843   5.6219   25.686   2.3859 -3.843552 6.107207 
1 1 1  -23   28   18 o   18.902   2.9999   3.7301   0.7503   4.7094   1.9046   3.0935   1.2380   20.803   4.6898   17.001   3.7422 3.802000 5.999861 
1 1 1  -23   28   19 o   62.273   1.4396   39.043   1.2191   40.047   2.9276   38.326   2.0890   62.858   2.3288   61.688   1.6932 1.170277 2.879224 
1 1 1  -23   28   20 o   29.596   2.3661   8.5558   0.9077   11.231   2.5682   7.0932   1.4039   32.818   3.9128   26.373   2.6616 6.444658 4.732244 
1 1 1  -23   28   21 o   42.542   1.6602   17.972   0.9625   21.169   2.3869   15.812   1.6128   45.559   2.6196   39.526   2.0402 6.032776 3.320373 
1 1 1  -23   28   22 o   26.338   2.3860   7.1018   0.8648   7.8705   2.0552   6.5434   1.4930   27.446   3.7440   25.229   2.9588 2.216791 4.772015 
1 1 1  -23   28   23 o   25.872   2.6676   6.8866   0.9411   7.9718   2.3163   6.1440   1.5852   27.400   4.2268   24.345   3.2557 3.055397 5.335286 
1 1 1  -23   28   24 o   15.598   3.3192   2.5049   0.8696   0.8694   1.6589   4.3069   1.8278   11.624   4.6700   19.571   4.7180 -7.947171 6.638390 
1 1 1  -23   28   25 o   15.393   3.5184   2.5495   0.9194   1.4684   1.9630   3.5021   1.7295   13.231   5.1524   17.556   4.7927 -4.325278 7.036855 
1 1 1  -23   28   26 f   24.539   3.0212   6.6972   0.9841   7.1363   1.7480   6.1317   2.2518   26.023   3.3586   23.055   5.0230 2.967300 6.042397 
1 1 1  -23   28   27 o   32.710   2.6985   11.488   1.2398   10.380   2.5313   12.552   2.4299   31.004   4.0823   34.416   3.5303 -3.412102 5.397036 
1 1 1  -23   28   28 o   8.5485   2.7628  -0.6795   0.7243  -0.8878   1.2749  -0.4055   1.6773   7.6000   3.5215   9.4971   4.2580 -1.897146 5.525555 
1 1 1  -23   28   29 o   23.117   3.4505   6.4924   1.1252   8.9426   2.1412   3.7786   2.3716   28.699   3.7304   17.535   5.8058 11.16370 6.900937 
1 1 1  -23   28   30 o   22.876   3.9156   6.6979   1.2935   8.6569   2.5313   4.6510   2.6450   26.966   4.8720   18.786   6.1313 8.180016 7.831282 
1 1 1  -23   28   31 o   21.213   3.6801   5.5612   1.1013   6.3252   2.2180   4.8077   2.1873   22.863   4.9886   19.563   5.4115 3.300205 7.360106 
1 1 1  -23   28   32 o   12.505   3.5648   0.9757   0.9577  -0.5038   1.5667   3.3024   2.4637   8.8744   4.0346   16.136   5.8783 -7.261870 7.129679 
1 1 1  -23   28   33 o   10.791   4.9222   0.0000   0.0000  ?   ?   -0.3717   2.3747  ?   ?    10.791   4.9222      ?      ? 
1 1 1  -23   29    1 o   42.409   1.2745   18.165   0.7508   16.967   1.6435   19.172   1.3824   41.095   1.9996   43.723   1.5809 -2.627491 2.549054 
1 1 1  -23   29    2 o   36.860   1.9949   14.773   0.6184   11.876   2.6358   15.661   0.8079   34.170   3.8569   39.550   1.0214 -5.380524 3.989845 
1 1 1  -23   29    3 o   39.975   2.0203   14.941   0.6608   18.321   3.2993   14.094   0.8264   42.435   3.8876   37.516   1.1013 4.918392 4.040546 
1 1 1  -23   29    4 o   88.372   1.9912   76.641   1.6756   83.306   6.8229   74.471   2.2211   90.529   3.7683   86.214   1.2881 4.315498 3.982414 
1 1 1  -23   29    5 o   26.137   3.3632   7.1657   0.5030   7.0871   3.4161   7.1793   0.5898   25.498   6.6357   26.775   1.1014 -1.277151 6.726468 
1 1 1  -23   29    6 o   41.352   2.3300   17.222   0.6548   17.474   3.7663   17.169   0.7926   41.290   4.5607   41.413   0.9569 -0.1231384 4.660045 
1 1 1  -23   29    7 o   25.777   3.6998   7.2388   0.5568   6.4850   3.8400   7.3667   0.6513   24.438   7.3015   27.117   1.2008 -2.679874 7.399573 
1 1 1  -23   29    8 o   65.475   1.8634   43.575   1.1457   42.612   4.5896   43.896   1.5268   64.753   3.5439   66.197   1.1532 -1.443451 3.726787 
1 1 1  -23   29    9 o   14.572   3.1279   1.9514   0.4442   0.6083   2.8785   2.1965   0.5253   14.355   5.9985   14.789   1.7760 -0.4344940 6.255894 
1 1 1  -23   29   10 o   95.183   1.9119   85.881   1.8004  104.085   7.2407   79.857   2.3962  101.116   3.5804   89.250   1.3424 11.86645 3.823767 
1 1 1  -23   29   11 o   33.005   1.6408   10.528   0.5748   12.070   2.0920   9.9441   0.7926   34.512   3.0309   31.498   1.2581 3.013996 3.281635 
1 1 1  -23   29   12 o   46.779   1.5156   22.250   0.8490   21.375   2.4945   22.702   1.2872   45.977   2.7128   47.581   1.3526 -1.603962 3.031271 
1 1 1  -23   29   13 o   13.717   2.9915   1.7885   0.5352   2.1811   1.8708   1.6312   0.7496   15.002   5.1551   12.433   3.0365 2.568862 5.982912 
1 1 1  -23   29   14 o   24.167   2.4337   5.9767   0.6884   6.2761   2.0429   5.8245   1.0383   24.300   4.3618   24.034   2.1602 0.2665825 4.867386 
1 1 1  -23   29   15 f   42.664   1.3788   16.572   0.7425   25.915   2.2856   12.076   1.0998   50.661   2.2557   34.667   1.5862 15.99392 2.757598 
1 1 1  -23   29   16 o   33.416   1.6445   11.255   0.7112   11.455   1.8831   11.133   1.1428   33.570   2.8048   33.263   1.7178 0.3066635 3.289034 
1 1 1  -23   29   17 o   22.947   2.6547   5.0931   0.7896   8.1807   2.1995   3.3638   1.2319   28.112   3.9122   17.782   3.5895 10.32938 5.309380 
1 1 1  -23   29   18 o   38.750   1.7831   14.351   0.8489   18.444   2.6173   12.386   1.2564   42.446   3.0832   35.054   1.7922 7.391766 3.566213 
1 1 1  -23   29   19 o   33.018   1.8237   10.878   0.8215   12.629   2.0244   9.6829   1.3824   35.133   2.8811   30.902   2.2367 4.230215 3.647453 
1 1 1  -23   29   20 o   25.314   2.2807   6.4994   0.7631   7.0963   1.9814   6.1256   1.2411   26.104   3.7953   24.525   2.5302 1.578489 4.561442 
1 1 1  -23   29   21 o   57.558   1.6957   33.622   1.3138   34.339   3.2225   33.128   2.2180   57.896   2.7830   57.219   1.9381 0.6770782 3.391392 
1 1 1  -23   29   22 o   19.400   2.8989   4.0981   0.7622   4.1963   1.6988   4.0182   1.3824   19.487   4.4541   19.312   3.7115 0.1749744 5.797715 
1 1 1  -23   29   23 o   52.246   1.8249   28.097   1.2445   27.411   3.1918   28.536   2.0398   51.439   3.1025   53.054   1.9224 -1.614769 3.649816 
1 1 1  -23   29   24 o   12.768   3.0401   1.0691   0.7671   3.4283   1.7234  -0.8233   1.3824   17.390   4.8006   8.1463   3.7314 9.243424 6.080183 
1 1 1  -23   29   25 o   17.083   4.0411   3.3243   1.1580   2.8508   2.5221   3.7263   2.1412   16.283   5.9460   17.883   5.4744 -1.600170 8.082289 
1 1 1  -23   29   26 o   21.717   3.1233   5.3523   0.9493   3.0628   1.8463   7.7752   1.9538   16.372   5.0980   27.062   3.6099 -10.68965 6.246673 
1 1 1  -23   29   27 o   63.369   1.9314   41.242   1.7073   47.994   3.9076   36.004   3.0321   67.776   2.8827   58.961   2.5712 8.814278 3.862815 
1 1 1  -23   29   28 o   22.087   3.3088   5.7142   1.0342   7.9872   2.1043   3.5174   2.0337   27.062   3.8880   17.111   5.3550 9.950159 6.617578 
1 1 1  -23   29   29 f   16.359   4.1003   3.2345   1.1721   3.0935   2.0675   3.4191   2.7064   16.014   5.4208   16.703   6.1535 -0.6885014 8.200643 
1 1 1  -23   29   30 o   24.880   4.0150   7.8087   1.3910   9.1546   2.7249   6.4051   2.8416   27.643   5.1211   22.117   6.1850 5.525608 8.029908 
1 1 1  -23   29   31 o   18.488   3.7760   4.3127   1.2058   6.6970   2.2610   1.5882   2.5835   23.404   4.9793   13.573   5.6781 9.831437 7.552055 
1 1 1  -23   29   32 o   16.975   6.2135   0.0000   0.0000  ?   ?    3.8707   2.7556  ?   ?    16.975   6.2135      ?      ? 
1 1 1  -23   30    1 o   62.058   1.9610   40.579   1.1172   35.684   4.4390   42.225   1.4930   59.191   3.7497   64.924   1.1498 -5.732903 3.922074 
1 1 1  -23   30    2 o   58.879   1.9149   34.367   0.9637   36.160   4.3868   33.863   1.2349   59.608   3.6797   58.149   1.0619 1.459698 3.829844 
1 1 1  -23   30    3 o   52.232   2.1236   25.322   0.7632   31.359   4.5896   24.118   0.9155   55.381   4.1436   49.082   0.9326 6.298294 4.247294 
1 1 1  -23   30    4 o   35.530   2.2243   8.8226   0.4233   19.602   3.8154   7.4772   0.4762   43.729   4.3626   27.331   0.8711 16.39837 4.448670 
1 1 1  -23   30    5 o   42.351   2.3475   17.671   0.5437   18.954   3.9782   17.467   0.6298   42.924   4.6341   41.778   0.7537 1.145836 4.694944 
1 1 1  -23   30    6 o   46.932   1.6497   19.927   0.5103   25.854   3.2563   18.825   0.6052   50.490   3.2247   43.374   0.6976 7.116211 3.299328 
1 1 1  -23   30    7 o   17.463   2.9659   3.6535   0.2619   1.7019   2.5498   3.8769   0.2918   15.244   5.8853   19.682   0.7414 -4.438426 5.931846 
1 1 1  -23   30    8 o   44.932   2.1612   17.634   0.4980   24.665   4.1841   16.684   0.5652   49.031   4.2667   40.832   0.6922 8.199268 4.322494 
1 1 1  -23   30    9 o   55.343   1.9937   28.118   0.7571   35.727   4.5988   26.619   0.9062   59.121   3.8893   51.564   0.8787 7.556946 3.987314 
1 1 1  -23   30   10 o   28.137   3.4603   8.1818   0.4918   8.5801   3.7878   8.1224   0.5652   27.795   6.8491   28.479   0.9924 -0.6837826 6.920628 
1 1 1  -23   30   11 f   21.128   2.0034   3.9802   0.4143   5.7692   1.7725   3.4345   0.5407   23.756   3.7308   18.501   1.4612 5.254835 4.006739 
1 1 1  -23   30   12 o   8.1748   2.1174   0.0486   0.4028  -1.9077   1.2165   1.0168   0.6021   6.4402   3.1121   9.9094   2.8720 -3.469184 4.234809 
1 1 1  -23   30   13 o   19.892   2.3286   4.9591   0.4907   2.1443   1.3885   6.4973   0.7588   14.347   4.4118   25.437   1.4915 -11.09003 4.657112 
1 1 1  -23   30   14 o   55.946   1.5242   30.111   1.0351   36.468   3.2010   27.074   1.5299   59.970   2.6688   51.922   1.4732 8.048729 3.048459 
1 1 1  -23   30   15 o   32.588   2.1207   11.259   0.7915   9.6246   2.3685   12.079   1.1889   30.531   3.8789   34.645   1.7158 -4.114300 4.241456 
1 1 1  -23   30   16 o   33.215   1.9211   11.304   0.7499   10.973   2.2641   11.468   1.1213   32.673   3.4647   33.756   1.6609 -1.082661 3.842190 
1 1 1  -23   30   17 o   31.729   1.5669   10.229   0.6689   9.9840   1.6189   10.402   1.1397   31.334   2.5834   32.124   1.7739 -0.7904053 3.133816 
1 1 1  -23   30   18 o   32.324   1.7186   10.505   0.7776   12.294   1.7480   9.0716   1.4008   34.757   2.5145   29.891   2.3433 4.866602 3.437114 
1 1 1  -23   30   19 f   35.003   1.7391   12.559   0.8071   11.990   1.9968   12.945   1.3548   34.211   2.9184   35.796   1.8923 -1.585426 3.478194 
1 1 1  -23   30   20 f   25.809   2.2503   6.8577   0.8172   7.1301   1.7541   6.6202   1.5299   26.247   3.3415   25.371   3.0150 0.8761673 4.500670 
1 1 1  -23   30   21 o   32.724   2.4127   11.193   1.0535   10.770   2.5713   11.486   1.7848   31.957   4.0230   33.492   2.6645 -1.535532 4.825425 
1 1 1  -23   30   22 o   39.924   1.9539   16.113   1.0847   19.341   2.5252   13.683   1.9016   43.309   2.9153   36.539   2.6021 6.769619 3.907703 
1 1 1  -23   30   23 o   10.914   3.1300   0.4213   0.7811   1.6374   1.7234  -0.5868   1.4285   13.214   4.9026   8.6141   3.8925 4.600106 6.259984 
1 1 1  -23   30   24 o   45.286   2.0310   21.039   1.2832   26.822   2.8631   16.343   2.3255   50.899   2.8125   39.673   2.9308 11.22574 4.062010 
1 1 1  -23   30   25 o   7.8167   2.5249  -1.9739   0.7089  -4.3776   1.4131   0.4454   1.4223   5.4678   2.7577   10.166   4.2303 -4.697804 5.049760 
1 1 1  -23   30   26 o   47.935   1.8831   23.791   1.2726   26.717   2.6358   21.059   2.4607   50.827   2.5929   45.043   2.7315 5.784027 3.766199 
1 1 1  -23   30   27 o   16.832   4.0095   3.3201   1.1473   4.4206   2.4207   2.3286   2.1811   18.898   5.8281   14.766   5.5079 4.132626 8.018964 
1 1 1  -23   30   28 o   9.3115   2.9314  -1.6660   0.7958  -3.8369   1.3179   1.6435   2.0091   5.3723   2.7046   13.251   5.2017 -7.878320 5.862754 
1 1 1  -23   30   29 o   18.112   4.1302   4.1220   1.2581   5.8890   2.6266   2.4975   2.4146   21.288   5.9442   14.935   5.7359 6.352297 8.260334 
1 1 1  -23   30   30 o   13.748   3.6616   1.4619   1.0741   4.0888   2.3808  -0.6973   1.9569   17.769   5.8171   9.7272   4.4488 8.042212 7.323254 
1 1 1  -23   30   31 o   34.155   2.7753   13.201   1.2120   13.680   1.9814   12.448   3.1212   35.908   2.7590   32.401   4.8164 3.506973 5.550685 
1 1 1  -23   30   32 o   16.645   6.6744   0.0000   0.0000  ?   ?    3.8891   3.3792  ?   ?    16.645   6.6744      ?      ? 
1 1 1  -23   31    1 o   14.117   3.0732   1.8154   0.4229  -0.3625   3.0290   2.1688   0.4915   13.537   5.9146   14.697   1.6721 -1.160644 6.146457 
1 1 1  -23   31    2 o  109.743   2.0699  111.304   2.0525  143.604   9.3143  102.175   2.6327  118.527   3.9292  100.958   1.3039 17.56879 4.139874 
1 1 1  -23   31    3 o   32.090   4.2735   11.274   1.7683   12.294   2.9737   9.7782   4.3622   34.607   4.2964   29.574   7.3887 5.032862 8.547012 
1 1 1  -23   31    4 o   44.105   2.7291   19.814   1.6950   18.810   3.1764   20.963   3.6342   42.948   3.6980   45.262   4.0146 -2.313690 5.458220 
1 1 1  -23   31    5 o   51.365   3.0090   27.089   2.1656   26.951   4.6848   27.209   4.0274   51.138   4.5805   51.592   3.9031 -0.4542999 6.017917 
1 1 1  -23   31    6 o   54.957   2.7632   30.901   2.1453   31.685   4.2240   30.093   4.3592   55.701   3.7917   54.214   4.0203 1.486748 5.526315 
1 1 1  -23   31    7 o   30.006   4.7999   9.9908   1.9944   11.330   3.9598   8.6323   4.0182   32.210   6.3735   27.802   7.1788 4.408363 9.599818 
1 1 1  -23   31    8 o   60.569   2.8892   37.840   2.4545   42.212   4.8230   33.310   4.9981   64.271   3.7521   56.867   4.3946 7.404385 5.778482 
1 1 1  -23   31    9 o   30.767   5.1039   10.637   2.1797   10.844   4.1564   10.408   4.5834   31.226   6.8426   30.308   7.5747 0.9180775 10.20773 
1 1 1  -23   31   10 o   34.123   4.4703   12.968   2.0851   5.8276   3.8738   21.292   4.5158   23.072   7.4130   45.174   4.9982 -22.10222 8.940621 
1 1 1  -23   31   11 o   36.840   3.2187   13.830   2.3716   13.830   2.3716  ?   ?    36.840   3.2187  ?   ?       ?      ? 
1 1 1  -23   31   12 o   68.132   1.3180   47.717   1.0650   43.791   3.1242   49.748   1.6159   65.820   2.3733   70.443   1.1469 -4.623253 2.635911 
1 1 1  -23   31   13 o   8.3265   2.5848  -0.0201   0.4594  -0.5714   1.6988   0.1843   0.6298   9.6835   4.3148   6.9696   2.8474 2.713890 5.169646 
1 1 1  -23   31   14 o   26.794   1.9159   7.0299   0.5756   8.0210   1.9476   6.6140   0.8172   27.943   3.4850   25.645   1.5932 2.298531 3.831901 
1 1 1  -23   31   15 o   66.871   1.3348   43.816   1.1825   51.450   3.1273   39.174   1.9016   71.325   2.1923   62.418   1.5232 8.906273 2.669539 
1 1 1  -23   31   16 o   47.035   1.6817   22.341   0.9855   22.831   2.7802   22.072   1.5268   47.252   2.9419   46.819   1.6305 0.4324951 3.363499 
1 1 1  -23   31   17 o   16.447   3.0727   2.8519   0.6526   3.0413   1.9784   2.7587   0.9738   16.760   5.2888   16.135   3.1295 0.6251202 6.145336 
1 1 1  -23   31   18 o   8.5089   2.6230  -0.1660   0.5659   0.3287   1.3947  -0.5038   0.9523   10.047   4.1854   6.9712   3.1627 3.075394 5.245955 
1 1 1  -23   31   19 o   12.311   3.2983   1.2339   0.7643   1.6773   1.8493   0.9216   1.3025   13.650   5.0757   10.973   4.2132 2.676802 6.596512 
1 1 1  -23   31   20 o   27.917   2.4411   8.0309   0.9012   8.4787   2.3101   7.7445   1.4776   28.337   4.0763   27.497   2.6869 0.8396893 4.882153 
1 1 1  -23   31   21 o   12.905   3.3616   1.5333   0.8063   1.5268   1.7203   1.5391   1.5176   13.056   4.8874   12.754   4.6167 0.3014688 6.723114 
1 1 1  -23   31   22 o   17.011   3.5538   2.7859   0.9597   6.1194   2.5006   0.7096   1.5575   22.959   5.5081   11.063   4.4919 11.89553 7.107525 
1 1 1  -23   31   23 o   19.894   3.1903   4.4508   0.9074   5.6863   1.7787   3.1642   1.8524   23.107   3.8489   16.681   5.0889 6.425634 6.380543 
1 1 1  -23   31   24 o   18.203   3.8164   3.8541   1.0304   3.9444   2.5037   3.7908   1.7510   18.241   5.9653   18.165   4.7618 0.7573891E-01 7.632770 
1 1 1  -23   31   25 o   24.571   2.9260   6.6106   0.9915   6.6847   2.0828   6.5434   1.8924   24.429   4.4257   24.713   3.8287 -0.2834167 5.851983 
1 1 1  -23   31   26 o   18.885   3.9747   4.2189   1.1116   5.7293   2.6941   3.1580   1.8924   21.381   6.0364   16.390   5.1726 4.991198 7.949454 
1 1 1  -23   31   27 o   11.867   3.5853   0.2162   1.1150  -1.2780   2.1688   1.7971   2.2948   9.8215   4.5671   13.913   5.5282 -4.091345 7.170692 
1 1 1  -23   31   28 o   32.709   2.8421   11.958   1.3089   12.715   2.5651   11.170   2.6726   33.967   3.7759   31.451   4.2489 2.516071 5.684192 
1 1 1  -23   31   29 o   28.195   3.3068   9.3273   1.2575   7.7998   2.6204   10.737   2.4177   25.213   5.3577   31.176   3.8774 -5.962528 6.613568 
1 1 1  -23   31   30 o   10.290   3.3339  -0.8931   1.0467   1.0015   2.5436  -2.2180   1.7787   12.762   5.4963   7.8171   3.7750 4.945361 6.667831 
1 1 1  -23   31   31 o   16.677   6.1241   0.0000   0.0000  ?   ?    3.7233   2.6788  ?   ?    16.677   6.1241      ?      ? 
1 1 1  -23   32    1 o   37.556   2.3251   12.784   0.4120   16.576   3.6864   12.306   0.4639   40.044   4.6030   35.068   0.6614 4.975483 4.650233 
1 1 1  -23   32    2 o   15.796   4.7031   0.6587   1.7972   1.3916   3.2993  -0.2181   3.9475   16.077   6.5343   15.516   6.7661 0.5605040 9.406194 
1 1 1  -23   32    3 o   64.321   2.6557   41.836   2.3905   48.713   5.3821   36.342   4.3008   68.968   3.9019   59.674   3.6036 9.294395 5.311375 
1 1 1  -23   32    4 o   36.372   3.4304   13.745   1.7584   15.274   3.5666   12.257   3.4683   38.427   4.6408   34.318   5.0532 4.109032 6.860874 
1 1 1  -23   32    5 o   29.353   4.7289   9.7213   2.0238   13.489   3.8154   5.4651   4.3100   35.914   5.3120   22.793   7.8253 13.12097 9.457894 
1 1 1  -23   32    6 o   15.079   4.2419   0.5444   1.5144   2.9153   2.5006  -3.0966   3.8400   17.212   5.9555   12.946   6.0421 4.265548 8.483852 
1 1 1  -23   32    7 o   19.640   5.1166   3.6048   1.8761   3.8676   3.6710   3.3300   3.8369   19.937   7.1840   19.344   7.2875 0.5929565 10.23319 
1 1 1  -23   32    8 f   76.954   2.9913   60.936   3.2462   66.506   6.8905   55.975   6.1379   80.232   4.2941   73.676   4.1655 6.555847 5.982521 
1 1 1  -23   32    9 o   11.528   3.6511  -1.3653   1.2700  -3.0413   2.4699   0.4086   2.6143   9.6481   4.6071   13.408   5.6653 -3.760172 7.302121 
1 1 1  -23   32   10 o   19.553   4.8478   3.8489   1.6290   4.1318   3.8062   3.6372   2.8477   20.341   7.3165   18.766   6.3620 1.575359 9.695663 
1 1 1  -23   32   11 o   24.247   3.6932   6.0426   1.7910   6.0426   1.7910  ?   ?    24.247   3.6932  ?   ?       ?      ? 
1 1 1  -23   32   12 o   19.611   4.9660   4.2056   1.9507   4.2056   1.9507  ?   ?    19.611   4.9660  ?   ?       ?      ? 
1 1 1  -23   32   13 o   44.057   2.9774   19.808   2.6235   19.808   2.6235  ?   ?    44.057   2.9774  ?   ?       ?      ? 
1 1 1  -23   32   14 o   63.322   1.4267   40.084   1.0481   41.669   3.2993   39.346   1.5360   64.033   2.5763   62.611   1.2266 1.421776 2.853372 
1 1 1  -23   32   15 o   33.120   2.0739   11.363   0.6931   10.909   2.5252   11.535   0.9554   32.368   3.9008   33.873   1.4103 -1.504822 4.147873 
1 1 1  -23   32   16 o   51.727   1.4568   26.990   0.9674   27.424   2.5958   26.733   1.5421   51.913   2.5002   51.542   1.4960 0.3717270 2.913576 
1 1 1  -23   32   17 o   33.274   2.1282   10.744   0.7877   13.059   2.7371   9.8089   1.1059   35.371   3.8692   31.176   1.7737 4.195370 4.256315 
1 1 1  -23   32   18 o   12.918   3.4087   1.2776   0.6963   2.7587   2.3347   0.6482   0.9923   16.337   5.7447   9.5000   3.6707 6.836627 6.817318 
1 1 1  -23   32   19 o   41.806   1.7147   17.705   0.9724   18.555   2.3624   17.111   1.6527   42.525   2.7776   41.086   2.0113 1.439251 3.429363 
1 1 1  -23   32   20 o   11.023   2.9843   0.2109   0.7911  -2.3316   1.9722   1.9139   1.3210   8.5983   4.1085   13.447   4.3297 -4.848474 5.968700 
1 1 1  -23   32   21 o   10.872   3.1010   0.4537   0.7565   1.6620   1.7080  -0.5069   1.3578   13.256   4.8880   8.4877   3.8174 4.768266 6.202012 
1 1 1  -23   32   22 o   17.130   3.8154   3.2481   1.0072   4.4298   2.4299   2.4115   1.7203   19.381   5.8118   14.880   4.9448 4.500604 7.630727 
1 1 1  -23   32   23 o   18.169   3.5467   3.8251   0.9405   3.8584   1.9476   3.7939   1.8186   18.207   5.1299   18.130   4.8991 0.7688332E-01 7.093421 
1 1 1  -23   32   24 o   14.843   3.9055   2.1721   1.0465   3.0075   2.6358   1.6220   1.7357   16.585   6.0763   13.102   4.9082 3.482988 7.811018 
1 1 1  -23   32   25 o   16.034   3.7907   2.9360   1.0260   2.1504   1.9968   3.7663   2.1105   14.326   5.2847   17.741   5.4358 -3.414512 7.581331 
1 1 1  -23   32   26 o   11.243   3.4706   0.2877   0.9470   0.8970   2.5713  -0.0676   1.4991   13.056   5.5713   9.4301   4.1403 3.625855 6.941281 
1 1 1  -23   32   27 o   15.955   3.5479   2.8355   0.9623   1.0813   1.7541   4.9674   2.1320   11.804   4.7773   20.107   5.2466 -8.302849 7.095756 
1 1 1  -23   32   28 o   13.627   3.4537   1.4862   0.9444   4.0120   2.1412  -0.5069   1.6896   17.949   5.4703   9.3046   4.2174 8.644526 6.907324 
1 1 1  -23   32   29 o   22.396   4.0144   6.4690   1.2716   6.9212   2.6604   6.0549   2.4361   23.079   5.7726   21.712   5.5803 1.366484 8.028852 
1 1 1  -23   32   30 o   22.488   4.0663   6.6809   1.3129   5.7323   2.7494   7.5479   2.5129   20.431   6.1933   24.544   5.2708 -4.113413 8.132525 
1 1 1  -23   33    1 o   38.454   4.0840   16.335   2.0233   18.884   3.6035   13.071   4.6141   42.763   4.2133   34.146   6.9975 8.616753 8.168077 
1 1 1  -23   33    2 o   48.149   2.9180   23.983   1.9514   30.741   4.1195   17.901   3.7079   54.740   3.7628   41.559   4.4610 13.18134 5.836061 
1 1 1  -23   33    3 o   31.015   3.5965   10.488   1.4806   14.150   2.9829   6.8782   2.9399   37.071   4.0233   24.959   5.9626 12.11175 7.192989 
1 1 1  -23   33    4 o   41.915   3.4114   17.926   1.9784   14.841   3.4099   22.189   4.7124   37.822   4.5078   46.007   5.1215 -8.184483 6.822728 
1 1 1  -23   33    5 o   29.225   4.5579   9.8352   2.0203   15.511   3.8246   3.4806   4.2824   38.509   4.9659   19.941   7.6444 18.56806 9.115720 
1 1 1  -23   33    6 o   28.027   5.1688   9.0446   2.0850   10.417   3.7018   7.2745   4.7739   30.699   6.2462   25.356   8.2372 5.342978 10.33757 
1 1 1  -23   33    7 o   26.294   4.3099   7.6654   1.5394   7.7998   2.6757   7.4834   3.6250   26.854   5.1663   25.733   6.9001 1.120600 8.619888 
1 1 1  -23   33    8 o   23.191   4.8574   5.5763   1.6537   9.3266   4.3377   3.2655   2.6726   28.455   7.5110   17.928   6.1614 10.52735 9.714840 
1 1 1  -23   33    9 o   21.472   5.1162   4.4614   2.0472   7.8152   3.9537   0.8602   4.2455   26.088   7.2955   16.857   7.1749 9.231913 10.23248 
1 1 1  -23   33   10 o   27.775   3.5449   7.9288   1.9692   7.9288   1.9692  ?   ?    27.775   3.5449  ?   ?       ?      ? 
1 1 1  -23   33   11 o   50.168   3.0556   25.710   3.0659   25.710   3.0659  ?   ?    50.168   3.0556  ?   ?       ?      ? 
1 1 1  -23   33   12 o   21.102   5.5985   4.9582   2.4023   4.9582   2.4023  ?   ?    21.102   5.5985  ?   ?       ?      ? 
1 1 1  -23   33   13 o   28.650   3.1256   8.4173   1.7910   8.4173   1.7910  ?   ?    28.650   3.1256  ?   ?       ?      ? 
1 1 1  -23   33   14 o   22.248   4.3314   5.3606   1.8586   5.3606   1.8586  ?   ?    22.248   4.3314  ?   ?       ?      ? 
1 1 1  -23   33   15 o   46.058   1.4486   18.924   0.5629   26.441   2.8170   17.047   0.7035   50.872   2.7688   41.245   0.8528 9.626637 2.897119 
1 1 1  -23   33   16 o   50.582   1.5210   25.374   0.9000   27.602   2.8385   24.339   1.3179   51.961   2.7314   49.203   1.3392 2.757618 3.042062 
1 1 1  -23   33   17 o   23.112   2.5988   5.8420   0.6951   5.0596   1.9661   6.2699   1.0752   21.369   4.7261   24.854   2.1630 -3.484507 5.197578 
1 1 1  -23   33   18 o   17.131   3.3295   2.9660   0.7149   4.3469   2.3255   2.3531   1.0322   19.516   5.6403   14.745   3.5397 4.771306 6.658993 
1 1 1  -23   33   19 f   18.312   3.2253   3.7405   0.7969   2.9676   2.2671   4.1595   1.2288   16.571   5.6765   20.054   3.0638 -3.482935 6.450523 
1 1 1  -23   33   20 o   13.762   3.3213   1.9377   0.7572   2.4177   1.7971   1.5882   1.3087   15.004   5.0539   12.521   4.3107 2.483133 6.642609 
1 1 1  -23   33   21 o   9.2494   2.8844  -0.2436   0.7206  -0.8970   1.8371   0.1782   1.1858   9.4987   4.3319   9.0001   3.8097 0.4986563 5.768805 
1 1 1  -23   33   22 o   18.727   3.0791   3.8284   0.8571   6.1501   1.9016   1.9231   1.5606   23.914   3.9758   13.540   4.7029 10.37440 6.158279 
1 1 1  -23   33   23 o   27.717   2.7444   8.1365   1.0604   9.2989   2.4269   7.2346   1.8831   29.329   4.1373   26.105   3.6068 3.223721 5.488753 
1 1 1  -23   33   24 o   20.257   3.2736   4.7236   1.0007   7.3943   2.0582   2.1965   1.9476   26.114   3.9409   14.399   5.2283 11.71485 6.547204 
1 1 1  -23   33   25 o   11.234   3.4516  -0.0450   0.9672   1.8309   2.5037  -1.2257   1.5759   14.254   5.7328   8.2140   3.8458 6.039989 6.903285 
1 1 1  -23   33   26 o   16.182   4.0131   3.0967   1.1521   2.4576   2.6788   3.5789   2.0214   15.229   5.9974   17.135   5.3341 -1.906132 8.026269 
1 1 1  -23   33   27 o   26.349   2.9127   7.7998   1.0525   9.4187   2.2610   6.3898   1.9692   29.187   3.8733   23.512   4.3513 5.675545 5.825465 
1 1 1  -23   33   28 o   15.378   4.1559   2.7789   1.2609   2.4269   2.4914   3.1396   2.5528   14.776   5.7942   15.980   5.9593 -1.203879 8.311790 
1 1 1  -23   33   29 o   29.510   3.4449   10.518   1.3504   14.872   2.8631   6.6324   2.5559   36.381   3.9349   22.638   5.6555 13.74274 6.889740 
1 1 1  -23   33   30 o   9.5328   4.5638   0.0000   0.0000  ?   ?   -2.1043   2.4637  ?   ?    9.5328   4.5638      ?      ? 
1 1 1  -23   34    1 o   45.787   3.3330   21.993   2.0868   22.444   3.6710   21.400   4.8353   46.636   3.9359   44.937   5.3801 1.698391 6.666043 
1 1 1  -23   34    2 o   23.830   4.4428   6.2458   1.5337   8.5463   3.3976   4.3530   2.7955   27.654   6.2842   20.005   6.2819 7.648771 8.885609 
1 1 1  -23   34    3 o   22.772   5.3722   5.6764   2.0027   5.2316   3.5850   6.2392   4.5373   21.840   7.1382   23.704   8.0305 -1.864151 10.74442 
1 1 1  -23   34    4 o   15.781   4.6541   0.1116   1.8823   3.0136   3.5482  -3.1672   4.0090   18.419   6.9880   13.142   6.1491 5.276168 9.308225 
1 1 1  -23   34    5 o   41.674   3.1657   18.337   1.7551   19.449   3.0013   16.770   4.2271   43.560   3.4450   39.787   5.3121 3.773136 6.331408 
1 1 1  -23   34    6 o   55.425   2.7298   31.638   2.1222   32.680   4.6234   30.754   3.9229   56.148   4.1171   54.702   3.5857 1.446224 5.459647 
1 1 1  -23   34    7 f   17.802   5.0628   2.1297   1.9741   1.0168   3.8523   3.2993   4.0489   16.339   6.8890   19.266   7.4208 -2.926754 10.12557 
1 1 1  -23   34    8 o   30.042   4.6974   10.251   1.9148   11.084   3.2778   9.0808   4.6049   32.358   5.0649   27.725   7.9126 4.632866 9.394788 
1 1 1  -23   34    9 o   43.358   4.1890   20.398   2.5502   23.326   5.1579   17.535   5.0442   46.658   5.5273   40.058   6.2961 6.599552 8.378075 
1 1 1  -23   34   10 o   19.757   5.1268   4.3039   2.0429   4.3039   2.0429  ?   ?    19.757   5.1268  ?   ?       ?      ? 
1 1 1  -23   34   11 o   15.999   5.1806   2.7064   1.8893   2.7064   1.8893  ?   ?    15.999   5.1806  ?   ?       ?      ? 
1 1 1  -23   34   12 o   40.158   2.3064   16.365   1.8524   16.365   1.8524  ?   ?    40.158   2.3064  ?   ?       ?      ? 
1 1 1  -23   34   13 o   10.140   4.5814  -0.8264   1.9784  -0.8264   1.9784  ?   ?    10.140   4.5814  ?   ?       ?      ? 
1 1 1  -23   34   14 o   21.815   5.2109   5.3176   2.2456   5.3176   2.2456  ?   ?    21.815   5.2109  ?   ?       ?      ? 
1 1 1  -23   34   15 o   6.7372   3.2567  -2.0429   1.3363  -2.0429   1.3363  ?   ?    6.7372   3.2567  ?   ?       ?      ? 
1 1 1  -23   34   16 o   18.120   5.0787   3.6741   1.9139   3.6741   1.9139  ?   ?    18.120   5.0787  ?   ?       ?      ? 
1 1 1  -23   34   17 o   46.808   1.6685   21.231   0.8160   24.985   3.0413   19.854   1.1151   49.178   3.0921   44.437   1.2547 4.740772 3.336980 
1 1 1  -23   34   18 o   22.145   2.6411   5.7491   0.6774   3.6311   1.7879   7.0410   1.0906   17.964   4.8591   26.326   2.0712 -8.362257 5.282105 
1 1 1  -23   34   19 o   16.797   3.6449   2.9897   0.8278   3.4714   2.7587   2.7832   1.1827   17.665   6.2412   15.930   3.7668 1.735253 7.289872 
1 1 1  -23   34   20 o   16.447   3.4105   2.9926   0.8179   3.6219   1.9968   2.5559   1.3855   17.745   5.2577   15.149   4.3455 2.596034 6.821083 
1 1 1  -23   34   21 o   14.145   3.3659   1.9344   0.8811   0.1475   2.3316   3.0198   1.4162   11.916   5.1980   16.374   4.2777 -4.458648 6.731853 
1 1 1  -23   34   22 o   12.574   3.4607   1.3129   0.8813   1.1274   1.9753   1.4623   1.5913   12.592   5.0806   12.556   4.7004 0.3642178E-01 6.921443 
1 1 1  -23   34   23 o   17.157   3.8116   2.9974   1.0621   6.3498   2.7525   0.8909   1.7295   22.694   5.9799   11.619   4.7281 11.07570 7.623255 
1 1 1  -23   34   24 o   23.453   3.0357   6.0958   0.9623   6.8874   2.2518   5.5050   1.6804   24.352   4.7942   22.554   3.7253 1.797625 6.071432 
1 1 1  -23   34   25 o   16.378   4.1088   2.9892   1.1697   5.0289   2.8877   1.6005   1.9661   19.639   6.4064   13.117   5.1465 6.522410 8.217582 
1 1 1  -23   34   26 o   12.573   3.5220   1.3680   0.9491   0.6513   1.8770   2.1012   1.9200   11.288   4.7864   13.859   5.1681 -2.570951 7.044097 
1 1 1  -23   34   27 o   19.665   3.8541   4.8474   1.0921   4.8538   1.8708   4.8384   2.6235   20.154   4.7196   19.176   6.0944 0.9780331 7.708179 
1 1 1  -23   34   28 o   13.369   3.8500   1.5631   1.1750   0.5868   2.3562   2.5344   2.3439   11.970   5.2235   14.768   5.6572 -2.797598 7.699919 
1 1 1  -23   34   29 o   33.654   2.9321   13.002   1.3891   14.491   2.8140   11.551   2.7433   35.775   3.9328   31.532   4.3500 4.243217 5.864238 
1 1 1  -23   35    1 o   59.036   2.9449   36.105   2.4327   38.176   5.3914   34.403   4.4329   60.401   4.4629   57.671   3.8433 2.730671 5.889702 
1 1 1  -23   35    2 f   42.936   3.9573   19.828   2.3825   20.702   4.5251   18.856   5.0319   44.175   5.1217   41.698   6.0338 2.477295 7.914507 
1 1 1  -23   35    3 o   29.989   4.5985   9.9980   1.8122   9.2191   3.0013   11.185   4.5742   29.022   5.3728   30.955   7.4644 -1.932213 9.196952 
1 1 1  -23   35    4 o   28.742   5.2247   9.5365   2.1255   7.8428   3.8676   11.603   4.7186   26.014   7.1960   31.469   7.5768 -5.455006 10.44939 
1 1 1  -23   35    5 o   50.821   3.0518   26.702   2.1392   29.055   5.0227   24.957   3.7263   52.509   4.7827   49.133   3.7921 3.375858 6.103627 
1 1 1  -23   35    6 o   68.591   3.0298   48.898   2.9270   44.519   5.4712   53.935   6.2945   65.370   4.1848   71.813   4.3826 -6.442177 6.059679 
1 1 1  -23   35    7 o   62.312   3.1589   40.715   2.7703   40.993   5.8767   40.467   5.2408   62.349   4.7128   62.276   4.2078 0.7352448E-01 6.317864 
1 1 1  -23   35    8 o   26.865   4.4928   7.6875   2.1761   15.612   4.2916  -0.4639   4.4145   37.989   5.6484   15.741   6.9882 22.24870 8.985530 
1 1 1  -23   35    9 o   13.658   4.1126  -0.0083   1.4444  -1.7756   2.7433   1.9569   3.0505   11.254   5.1959   16.061   6.3763 -4.806948 8.225244 
1 1 1  -23   35   10 o   6.0817   2.9956  -2.6020   1.2780  -2.6020   1.2780  ?   ?    6.0817   2.9956  ?   ?       ?      ? 
1 1 1  -23   35   11 o   9.8647   4.1235   0.2826   1.3609   0.2826   1.3609  ?   ?    9.8647   4.1235  ?   ?       ?      ? 
1 1 1  -23   35   12 o   18.557   4.8053   3.8062   1.7971   3.8062   1.7971  ?   ?    18.557   4.8053  ?   ?       ?      ? 
1 1 1  -23   35   13 o   30.738   3.2331   9.7474   1.9876   9.7474   1.9876  ?   ?    30.738   3.2331  ?   ?       ?      ? 
1 1 1  -23   35   14 o   11.366   4.7325   0.5007   1.7818   0.5007   1.7818  ?   ?    11.366   4.7325  ?   ?       ?      ? 
1 1 1  -23   35   15 o   25.944   5.0651   7.5018   2.5344   7.5018   2.5344  ?   ?    25.944   5.0651  ?   ?       ?      ? 
1 1 1  -23   35   16 o   47.099   2.6155   22.720   2.4637   22.720   2.4637  ?   ?    47.099   2.6155  ?   ?       ?      ? 
1 1 1  -23   35   17 o   23.417   3.8372   5.7907   1.7971   5.7907   1.7971  ?   ?    23.417   3.8372  ?   ?       ?      ? 
1 1 1  -23   35   18 o   21.338   2.9754   4.9850   0.5757   4.8937   2.4177   5.0135   0.7557   20.417   5.7034   22.258   1.6976 -1.840662 5.950732 
1 1 1  -23   35   19 o   47.868   1.6424   22.292   0.9745   27.706   2.9338   19.599   1.4592   51.731   2.8356   44.006   1.6580 7.724522 3.284735 
1 1 1  -23   35   20 o   40.578   1.8874   15.961   0.9512   21.068   2.8969   13.465   1.4162   44.791   3.2338   36.365   1.9472 8.425514 3.774800 
1 1 1  -23   35   21 o   23.387   2.6511   5.7453   0.8596   6.6877   2.0152   5.0442   1.4991   24.915   4.0442   21.860   3.4290 3.055189 5.302236 
1 1 1  -23   35   22 o   17.284   3.7171   3.3830   0.9223   4.2117   2.5252   2.9061   1.4531   18.606   5.9858   15.962   4.4087 2.643971 7.434124 
1 1 1  -23   35   23 o   13.354   3.5026   1.7909   0.8714   2.2641   1.9538   1.4100   1.5729   14.450   5.2376   12.258   4.6520 2.191798 7.005254 
1 1 1  -23   35   24 o   20.161   3.4941   4.6436   1.0413   8.1930   2.4760   2.0675   1.7971   26.471   4.8584   13.851   5.0229 12.61938 6.988117 
1 1 1  -23   35   25 o   13.398   3.8562   1.4597   1.1427   2.8140   2.6235   0.4147   2.0244   15.547   5.9766   11.248   4.8745 4.299072 7.712377 
1 1 1  -23   35   26 o   12.222   3.3256   1.1615   0.8478   2.5897   1.8739  -0.0184   1.5483   14.881   5.1549   9.5627   4.2030 5.318512 6.651220 
1 1 1  -23   35   27 o   10.658   3.3370  -1.2984   1.1142   1.9292   2.3194  -4.2824   2.1443   13.780   5.5278   7.5353   3.7398 6.244610 6.674075 
1 1 1  -23   35   28 o   9.9299   3.2357  -0.7798   1.0546  -0.8509   2.2272  -0.7158   2.0029   10.119   4.6756   9.7409   4.4742 0.3780937 6.471444 
1 1 1  -23   36    1 o   60.514   2.6531   37.822   2.2532   45.484   4.8538   31.184   4.2056   66.259   3.6627   54.769   3.8394 11.48982 5.306277 
1 1 1  -23   36    2 o   49.490   3.4398   26.023   2.4062   27.095   4.9336   25.003   4.6971   50.470   4.8877   48.510   4.8414 1.960140 6.879564 
1 1 1  -23   36    3 o   36.832   4.6714   15.048   2.3286   9.6154   4.0796   22.272   5.4251   28.600   7.1453   45.065   6.0193 -16.46502 9.342763 
1 1 1  -23   36    4 o   56.275   3.0140   33.165   2.3939   30.149   4.6049   36.431   4.9859   53.593   4.2962   58.956   4.2284 -5.363380 6.028030 
1 1 1  -23   36    5 o   17.867   5.1059   2.2999   2.0240   3.2625   3.8431   1.2288   4.2762   18.754   7.2285   16.980   7.2133 1.774494 10.21190 
1 1 1  -23   36    6 o   18.418   5.2523   2.4350   2.1310   0.7219   3.9782   4.4114   4.5896   16.019   6.8858   20.816   7.9329 -4.796495 10.50457 
1 1 1  -23   36    7 o   35.251   4.1791   13.800   1.9810   13.922   3.5482   13.646   4.4851   36.112   4.9127   34.390   6.7620 1.722656 8.358150 
1 1 1  -23   36    8 o   38.138   3.8750   15.713   2.0580   16.417   4.6203   15.148   3.7110   38.620   5.9817   37.655   4.9275 0.9647369 7.749921 
1 1 1  -23   36    9 o   21.514   5.3903   5.0209   2.1187   6.8690   4.1503   3.0935   4.3284   24.036   7.6680   18.992   7.5778 5.043856 10.78060 
1 1 1  -23   36   10 o   10.096   4.4833  -0.4700   1.8186  -0.4700   1.8186  ?   ?    10.096   4.4833  ?   ?       ?      ? 
1 1 1  -23   36   11 o   22.533   4.8229   5.6156   2.1105   5.6156   2.1105  ?   ?    22.533   4.8229  ?   ?       ?      ? 
1 1 1  -23   36   12 f   24.345   3.9054   6.2147   1.9016   6.2147   1.9016  ?   ?    24.345   3.9054  ?   ?       ?      ? 
1 1 1  -23   36   13 o   10.758   4.5115   0.3686   1.6374   0.3686   1.6374  ?   ?    10.758   4.5115  ?   ?       ?      ? 
1 1 1  -23   36   14 o   15.155   5.6260   2.1934   2.2702   2.1934   2.2702  ?   ?    15.155   5.6260  ?   ?       ?      ? 
1 1 1  -23   36   15 o   39.221   2.7688   15.815   2.1719   15.815   2.1719  ?   ?    39.221   2.7688  ?   ?       ?      ? 
1 1 1  -23   36   16 o   14.867   5.4417   2.1965   2.1135   2.1965   2.1135  ?   ?    14.867   5.4417  ?   ?       ?      ? 
1 1 1  -23   36   17 o   56.931   2.8140   33.500   3.2041   33.500   3.2041  ?   ?    56.931   2.8140  ?   ?       ?      ? 
1 1 1  -23   36   18 o   9.0393   3.8821   0.0676   1.2626   0.0676   1.2626  ?   ?    9.0393   3.8821  ?   ?       ?      ? 
1 1 1  -23   36   19 o   19.424   6.0615   4.5588   2.6081   4.5588   2.6081  ?   ?    19.424   6.0615  ?   ?       ?      ? 
1 1 1  -23   36   20 o   8.5347   2.6960  -0.2780   0.6135  -0.0307   1.5913  -0.4332   0.9984   9.8588   4.2975   7.2105   3.2565 2.648309 5.391948 
1 1 1  -23   36   21 o   41.170   2.2605   17.869   1.1299   17.861   3.2594   17.873   1.7295   40.542   4.0198   41.799   2.0689 -1.257710 4.520955 
1 1 1  -23   36   22 o   21.882   3.0306   5.3838   0.8981   6.5649   2.0029   4.4237   1.6282   24.068   4.3175   19.696   4.2540 4.372484 6.061179 
1 1 1  -23   36   23 o   28.823   2.1785   8.7704   0.8852   9.5969   1.8862   8.0394   1.6681   30.069   3.1364   27.577   3.0244 2.491913 4.357077 
1 1 1  -23   36   24 o   13.071   3.6160   1.5282   0.9633   2.7709   2.2518   0.5990   1.6835   15.329   5.6163   10.813   4.5563 4.516438 7.231997 
1 1 1  -23   36   25 o   15.062   3.5691   2.6282   0.8804   2.1473   1.5544   3.2563   2.0306   13.773   4.7003   16.351   5.3722 -2.578469 7.138185 
1 1 1  -23   36   26 o   17.477   3.8115   3.6615   1.1665   6.4082   2.4607   1.1858   2.2180   22.402   5.5205   12.553   5.2569 9.848660 7.623032 
1 1 1  -23   36   27 o   12.170   3.6683   0.8782   1.0986   1.7326   2.4515   0.1843   1.9907   13.576   5.5940   10.765   4.7468 2.811013 7.336552 
1 1 1  -23   37    1 o   33.074   4.2666   11.925   1.9203   15.517   4.5650   9.3174   3.3147   37.468   6.0918   28.680   5.9754 8.788427 8.533225 
1 1 1  -23   37    2 o   21.082   4.9334   4.9489   1.7689   6.1594   3.0966   3.3362   4.1257   23.089   6.4564   19.076   7.4612 4.012682 9.866854 
1 1 1  -23   37    3 o   19.790   5.3735   3.7978   2.1106   3.0136   4.0366   4.6571   4.4237   18.597   7.3499   20.984   7.8408 -2.387693 10.74710 
1 1 1  -23   37    4 o   55.876   3.0897   32.924   2.4370   32.542   5.0227   33.285   4.7339   55.454   4.5287   56.298   4.2044 -0.8441582 6.179487 
1 1 1  -23   37    5 o   46.439   3.8180   23.261   2.4976   20.847   4.6787   26.026   5.3576   43.913   5.3272   48.965   5.4708 -5.052612 7.636015 
1 1 1  -23   37    6 o   17.970   5.0889   1.8349   2.0302  -1.0598   3.5973   5.5849   4.6602   13.679   6.1795   22.261   8.0870 -8.581723 10.17775 
1 1 1  -23   37    7 o   59.061   3.0422   35.677   2.4472   44.771   6.1440   29.657   4.0673   64.797   4.7410   53.326   3.8137 11.47081 6.084476 
1 1 1  -23   37    8 o   17.741   4.9879   2.6182   1.7360   1.8678   2.7709   3.8769   4.6479   15.420   6.0911   20.062   7.9002 -4.642284 9.975741 
1 1 1  -23   37    9 o   15.210   6.7793  -0.4116   4.1963  -0.4116   4.1963  ?   ?    15.210   6.7793  ?   ?       ?      ? 
1 1 1  -23   37   10 o   13.445   5.2798   1.3763   2.0705   1.3763   2.0705  ?   ?    13.445   5.2798  ?   ?       ?      ? 
1 1 1  -23   37   11 o   12.046   4.8226   0.9400   1.7603   0.9400   1.7603  ?   ?    12.046   4.8226  ?   ?       ?      ? 
1 1 1  -23   37   12 o   21.477   5.8602   5.3391   2.5866   5.3391   2.5866  ?   ?    21.477   5.8602  ?   ?       ?      ? 
1 1 1  -23   37   13 f   16.189   5.8736   2.6757   2.4576   2.6757   2.4576  ?   ?    16.189   5.8736  ?   ?       ?      ? 
1 1 1  -23   37   14 o   25.304   3.6361   6.7277   1.8401   6.7277   1.8401  ?   ?    25.304   3.6361  ?   ?       ?      ? 
1 1 1  -23   37   15 o   14.532   5.5620   1.9354   2.2641   1.9354   2.2641  ?   ?    14.532   5.5620  ?   ?       ?      ? 
1 1 1  -23   37   16 o   11.697   4.9199   0.5468   1.9569   0.5468   1.9569  ?   ?    11.697   4.9199  ?   ?       ?      ? 
1 1 1  -23   37   17 o   19.765   5.2770   4.5650   2.1258   4.5650   2.1258  ?   ?    19.765   5.2770  ?   ?       ?      ? 
1 1 1  -23   37   18 o   20.461   5.7425   5.0196   2.4453   5.0196   2.4453  ?   ?    20.461   5.7425  ?   ?       ?      ? 
1 1 1  -23   37   19 o   32.051   3.2876   10.807   2.1074   10.807   2.1074  ?   ?    32.051   3.2876  ?   ?       ?      ? 
1 1 1  -23   37   20 f   17.872   6.0741   3.8554   2.5958   3.8554   2.5958  ?   ?    17.872   6.0741  ?   ?       ?      ? 
1 1 1  -23   37   21 o   12.563   3.0835   1.4120   0.7559  -0.2458   1.9722   2.4422   1.2257   10.451   4.6531   14.676   4.0472 -4.225533 6.166939 
1 1 1  -23   37   22 o   13.299   3.5113   1.7719   0.8627   2.3685   2.0613   1.3425   1.4838   14.665   5.3734   11.933   4.5213 2.732236 7.022546 
1 1 1  -23   37   23 o   11.833   3.4351   0.8319   0.9593  -0.3533   2.3040   1.6773   1.6435   10.921   4.9389   12.745   4.7758 -1.823686 6.870298 
1 1 1  -23   37   24 o   8.9787   2.8752  -1.0453   0.8251   0.5775   1.7357  -2.5160   1.5729   10.931   4.6173   7.0260   3.4274 3.905374 5.750378 
1 1 1  -23   37   25 o   15.081   2.6790   2.3103   0.7815   4.8783   1.4408  -0.7342   1.7080   21.151   3.4060   9.0118   4.1361 12.13871 5.358003 
1 1 1  -23   37   26 o   17.032   4.0587   3.6791   1.1453   5.0319   2.6481   2.6481   2.0183   19.235   6.1238   14.828   5.3284 4.406860 8.117475 
1 1 1  -23   37   27 o   10.606   3.2993  -0.0422   0.9658  -1.2780   1.7295   1.5206   2.1873   8.4109   3.9565   12.800   5.2808 -4.389285 6.598581 
1 1 1  -23   38    1 o   30.750   4.8126   11.195   2.0404   9.7628   4.2025   12.546   3.9659   28.409   7.3445   33.091   6.2211 -4.682814 9.625185 
1 1 1  -23   38    2 o   16.479   4.8847   0.1644   2.1405   3.9414   3.9997  -4.1841   4.6049   19.593   7.4235   13.365   6.3508 6.228468 9.769381 
1 1 1  -23   38    3 o   27.707   4.8812   9.1138   1.9518   12.230   4.0765   6.2515   3.7448   32.487   6.5037   22.927   7.2807 9.560099 9.762499 
1 1 1  -23   38    4 o   35.177   4.1752   13.719   1.8751   13.139   3.0628   14.635   4.8353   35.216   4.3485   35.138   7.1288 0.7797623E-01 8.350440 
1 1 1  -23   38    5 o   22.146   5.4076   5.3891   2.0508   2.8785   3.5174   8.8996   4.9183   17.720   6.8978   26.572   8.3300 -8.852392 10.81521 
1 1 1  -23   38    6 f   17.736   4.9086   2.7154   1.8151   4.0673   3.7263   1.4316   3.5389   19.532   7.2165   15.941   6.6557 3.590493 9.817105 
1 1 1  -23   38    7 o   39.260   4.3263   17.537   2.3139   20.238   4.5957   14.798   4.6602   43.025   5.3408   35.495   6.8075 7.529964 8.652526 
1 1 1  -23   38    8 o   48.339   3.7256   25.423   2.5366   22.466   4.7616   28.794   5.4282   45.359   5.2488   51.319   5.2887 -5.959709 7.451231 
1 1 1  -23   38    9 o   25.620   4.8993   7.2837   2.4207   7.2837   2.4207  ?   ?    25.620   4.8993  ?   ?       ?      ? 
1 1 1  -23   38   10 o   11.998   4.8584   0.8602   1.8155   0.8602   1.8155  ?   ?    11.998   4.8584  ?   ?       ?      ? 
1 1 1  -23   38   11 o   42.254   3.0317   18.453   2.5620   18.453   2.5620  ?   ?    42.254   3.0317  ?   ?       ?      ? 
1 1 1  -23   38   12 o   41.630   3.2912   18.051   2.7402   18.051   2.7402  ?   ?    41.630   3.2912  ?   ?       ?      ? 
1 1 1  -23   38   13 o   18.423   4.8756   3.8554   1.8248   3.8554   1.8248  ?   ?    18.423   4.8756  ?   ?       ?      ? 
1 1 1  -23   38   14 o   23.201   5.5099   6.2822   2.5221   6.2822   2.5221  ?   ?    23.201   5.5099  ?   ?       ?      ? 
1 1 1  -23   38   15 o   22.309   4.9110   5.6832   2.1320   5.6832   2.1320  ?   ?    22.309   4.9110  ?   ?       ?      ? 
1 1 1  -23   38   16 o   22.152   5.8635   5.9167   2.6388   5.9167   2.6388  ?   ?    22.152   5.8635  ?   ?       ?      ? 
1 1 1  -23   38   17 f   6.9737   3.3588  -1.9077   1.3855  -1.9077   1.3855  ?   ?    6.9737   3.3588  ?   ?       ?      ? 
1 1 1  -23   38   18 o   10.673   4.7077  -0.1382   1.9599  -0.1382   1.9599  ?   ?    10.673   4.7077  ?   ?       ?      ? 
1 1 1  -23   38   19 o   12.888   4.7296   1.6681   1.5974   1.6681   1.5974  ?   ?    12.888   4.7296  ?   ?       ?      ? 
1 1 1  -23   38   20 o   26.287   5.1142   8.1500   2.5928   8.1500   2.5928  ?   ?    26.287   5.1142  ?   ?       ?      ? 
1 1 1  -23   38   21 o   12.019   5.0603   0.8049   2.0736   0.8049   2.0736  ?   ?    12.019   5.0603  ?   ?       ?      ? 
1 1 1  -23   38   22 o   26.561   2.6969   7.8733   0.8509   7.7138   2.3716   7.9626   1.3271   25.470   4.8307   27.652   2.3997 -2.181505 5.393893 
1 1 1  -23   38   23 o   9.7922   2.8913   0.0599   0.7183  -1.1397   1.3640   1.3947   1.5176   7.5578   3.5456   12.027   4.5680 -4.468742 5.782526 
1 1 1  -23   38   24 f   27.213   2.9674   8.5879   1.0761   9.8120   2.0214   7.1946   2.3009   30.029   3.3657   24.397   4.8881 5.631620 5.934767 
1 1 1  -23   38   25 o   12.513   3.7978   0.9761   1.1810   0.8479   2.8109   1.0691   2.0367   12.943   5.6760   12.084   5.0475 0.8583984 7.595694 
1 1 1  -23   38   26 o   17.767   3.9089   4.1986   1.1331   5.0043   2.0183   3.1672   2.5835   19.870   5.0631   15.663   5.9569 4.207505 7.817889 
1 1 1  -23   39    1 o   17.205   4.9473   2.3110   1.8742   2.8600   4.0735   1.8432   3.4714   18.158   7.3084   16.253   6.6701 1.905102 9.894590 
1 1 1  -23   39    2 o   16.113   4.7438   1.6573   1.6405   1.1796   2.5835   2.4883   4.4943   14.030   5.7555   18.196   7.5426 -4.165918 9.487698 
1 1 1  -23   39    3 o   34.621   4.2417   13.845   1.9737   9.9656   3.9659   17.689   3.9291   28.784   6.9564   40.459   4.8557 -11.67497 8.483488 
1 1 1  -23   39    4 o   22.497   4.9890   4.9252   2.0561  -0.3103   3.6311   11.760   4.7401   14.244   6.3291   30.751   7.7138 -16.50655 9.977970 
1 1 1  -23   39    5 o   21.661   5.0601   5.4941   1.7927   5.9812   2.9368   4.7309   4.6019   22.556   6.2813   20.766   7.9349 1.789911 10.12010 
1 1 1  -23   39    6 o   20.783   5.1545   4.9257   1.8617   6.4174   4.1595   3.7171   3.3700   22.913   7.6888   18.653   6.8671 4.259216 10.30900 
1 1 1  -23   39    7 o   20.336   5.2676   4.4378   2.0719   5.9965   3.5512   2.2548   4.9736   22.297   7.0910   18.375   7.7915 3.921059 10.53520 
1 1 1  -23   39    8 o   28.368   5.5739   10.176   2.3134   8.5094   4.3069   12.110   4.9981   25.960   7.7279   30.776   8.0346 -4.815191 11.14785 
1 1 1  -23   39    9 o   31.145   3.6643   10.193   2.2825   10.193   2.2825  ?   ?    31.145   3.6643  ?   ?       ?      ? 
1 1 1  -23   39   10 o   28.953   4.5518   9.0685   2.6358   9.0685   2.6358  ?   ?    28.953   4.5518  ?   ?       ?      ? 
1 1 1  -23   39   11 o   31.142   4.3848   10.469   2.7310   10.469   2.7310  ?   ?    31.142   4.3848  ?   ?       ?      ? 
1 1 1  -23   39   12 o   29.821   3.1883   9.2805   1.9016   9.2805   1.9016  ?   ?    29.821   3.1883  ?   ?       ?      ? 
1 1 1  -23   39   13 o   41.577   2.8447   17.907   2.3654   17.907   2.3654  ?   ?    41.577   2.8447  ?   ?       ?      ? 
1 1 1  -23   39   14 o   29.768   3.3126   9.3204   1.9722   9.3204   1.9722  ?   ?    29.768   3.3126  ?   ?       ?      ? 
1 1 1  -23   39   15 o   10.177   4.6342  -0.8602   2.0859  -0.8602   2.0859  ?   ?    10.177   4.6342  ?   ?       ?      ? 
1 1 1  -23   39   16 o   28.578   3.7730   8.7214   2.1565   8.7214   2.1565  ?   ?    28.578   3.7730  ?   ?       ?      ? 
1 1 1  -23   39   17 o   8.9412   4.2954  -2.6573   2.2303  -2.6573   2.2303  ?   ?    8.9412   4.2954  ?   ?       ?      ? 
1 1 1  -23   39   18 o   17.738   5.1191   3.7417   1.9169   3.7417   1.9169  ?   ?    17.738   5.1191  ?   ?       ?      ? 
1 1 1  -23   39   19 o   12.115   5.1761   0.6390   2.2241   0.6390   2.2241  ?   ?    12.115   5.1761  ?   ?       ?      ? 
1 1 1  -23   39   20 o   25.284   4.0825   7.0810   2.0644   7.0810   2.0644  ?   ?    25.284   4.0825  ?   ?       ?      ? 
1 1 1  -23   39   21 o   12.884   5.6337   0.7188   2.7525   0.7188   2.7525  ?   ?    12.884   5.6337  ?   ?       ?      ? 
1 1 1  -23   39   22 o   16.851   5.4466   3.4959   2.0890   3.4959   2.0890  ?   ?    16.851   5.4466  ?   ?       ?      ? 
1 1 1  -23   39   23 f   7.7109   2.4139  -1.6658   0.6603  -4.8691   1.5360   0.7496   1.1581   5.5626   2.8123   9.8593   3.9242 -4.296636 4.827869 
1 1 1  -23   39   24 o   14.810   3.8314   2.6188   1.0455   2.8385   2.1873   2.4177   2.0029   15.245   5.5401   14.375   5.2939 0.8696795 7.662794 
1 1 1  -23   39   25 o   8.6945   3.9864  -0.6390   1.5821  -0.6390   1.5821  ?   ?    8.6945   3.9864  ?   ?       ?      ? 
1 1 1  -23   40    1 o   35.304   5.0743   15.167   2.4826   16.672   4.8077   13.560   5.1333   38.031   6.3208   32.577   7.9400 5.453495 10.14865 
1 1 1  -23   40    2 o   14.567   4.6899  -0.9458   2.0802  -0.8387   3.6526  -1.0875   4.8323   13.717   6.2100   15.418   7.0297 -1.700595 9.379827 
1 1 1  -23   40    3 o   21.258   4.7681   4.6701   1.8593   0.3256   3.4560   9.7290   4.0243   14.441   6.3138   28.076   7.1467 -13.63437 9.536187 
1 1 1  -23   40    4 o   17.544   5.3283   1.7610   2.3564   1.7541   4.2916   1.7695   5.2255   17.021   7.2284   18.067   7.8303 -1.045811 10.65663 
1 1 1  -23   40    5 o   23.970   5.3107   7.2316   2.0390   6.0088   4.3715   8.3005   3.8216   22.085   7.8512   25.855   7.1535 -3.770102 10.62135 
1 1 1  -23   40    6 o   32.974   5.1377   13.441   2.3313   12.583   4.5097   14.359   4.8261   31.883   7.2362   34.064   7.2952 -2.180361 10.27538 
1 1 1  -23   40    7 f   17.460   5.2726   1.9569   2.2602   1.2964   4.0212   2.8047   5.1610   16.145   6.9307   18.775   7.9478 -2.630661 10.54527 
1 1 1  -23   40    8 f   38.947   3.8144   17.027   2.0910   15.105   4.1380   18.991   4.2271   36.502   5.6681   41.392   5.1062 -4.889412 7.628894 
1 1 1  -23   40    9 o   36.794   3.1059   14.094   2.2856   14.094   2.2856  ?   ?    36.794   3.1059  ?   ?       ?      ? 
1 1 1  -23   40   10 o   15.256   5.7740   2.2764   2.4177   2.2764   2.4177  ?   ?    15.256   5.7740  ?   ?       ?      ? 
1 1 1  -23   40   11 o   10.225   4.4068   0.1137   1.6374   0.1137   1.6374  ?   ?    10.225   4.4068  ?   ?       ?      ? 
1 1 1  -23   40   12 o   22.491   5.0662   5.8491   2.2241   5.8491   2.2241  ?   ?    22.491   5.0662  ?   ?       ?      ? 
1 1 1  -23   40   13 o   18.290   5.0457   3.8830   1.9046   3.8830   1.9046  ?   ?    18.290   5.0457  ?   ?       ?      ? 
1 1 1  -23   40   14 o   16.232   5.9572   2.8385   2.5344   2.8385   2.5344  ?   ?    16.232   5.9572  ?   ?       ?      ? 
1 1 1  -23   40   15 o   39.445   3.4579   16.500   2.7279   16.500   2.7279  ?   ?    39.445   3.4579  ?   ?       ?      ? 
1 1 1  -23   40   16 o   16.757   5.3743   3.3116   2.0367   3.3116   2.0367  ?   ?    16.757   5.3743  ?   ?       ?      ? 
1 1 1  -23   40   17 o   12.767   5.0534   1.4039   1.9108   1.4039   1.9108  ?   ?    12.767   5.0534  ?   ?       ?      ? 
1 1 1  -23   40   18 o   13.918   5.7242   1.5729   2.5620   1.5729   2.5620  ?   ?    13.918   5.7242  ?   ?       ?      ? 
1 1 1  -23   40   19 o   8.9708   4.0793  -0.5898   1.6036  -0.5898   1.6036  ?   ?    8.9708   4.0793  ?   ?       ?      ? 
1 1 1  -23   40   20 o   14.801   5.7563   2.4023   2.4484   2.4023   2.4484  ?   ?    14.801   5.7563  ?   ?       ?      ? 
1 1 1  -23   40   21 o   16.565   5.5717   3.3853   2.1842   3.3853   2.1842  ?   ?    16.565   5.5717  ?   ?       ?      ? 
1 1 1  -23   40   22 o   12.999   5.3890   1.4193   2.2948   1.4193   2.2948  ?   ?    12.999   5.3890  ?   ?       ?      ? 
1 1 1  -23   40   23 o   9.2222   4.3798  -1.8002   2.1873  -1.8002   2.1873  ?   ?    9.2222   4.3798  ?   ?       ?      ? 
1 1 1  -23   40   24 o   17.456   5.2655   3.9383   1.9907   3.9383   1.9907  ?   ?    17.456   5.2655  ?   ?       ?      ? 
1 1 1  -23   41    1 o   17.956   5.1907   2.8683   1.8902   3.0413   2.7648   2.4945   5.9750   16.876   6.2193   19.035   8.3122 -2.159435 10.38137 
1 1 1  -23   41    2 o   14.788   4.6767  -0.3479   2.0380   1.1366   3.6219  -2.2579   4.6602   15.363   6.5858   14.212   6.6419 1.150752 9.353470 
1 1 1  -23   41    3 o   15.087   4.3622  -1.5887   1.8790  -8.3712   3.8031   5.0350   3.7140   9.7786   4.8706   20.395   7.2381 -10.61633 8.724310 
1 1 1  -23   41    4 o   16.721   4.6070   1.3184   1.8754   4.7247   2.9952  -4.3868   5.0166   19.856   6.5246   13.585   6.5059 6.270472 9.213988 
1 1 1  -23   41    5 o   22.401   5.2842   6.3809   1.9658   6.1102   4.0550   6.6355   3.8154   21.961   7.5854   22.841   7.3588 -0.8791122 10.56833 
1 1 1  -23   41    6 o   20.348   5.3849   4.8358   1.9845   3.8123   3.2563   6.4328   5.0811   18.376   6.7517   22.319   8.3906 -3.943176 10.76981 
1 1 1  -23   41    7 o   39.432   5.0842   19.394   2.7314   24.502   5.5757   14.488   5.3545   45.888   6.0753   32.976   8.1540 12.91237 10.16842 
1 1 1  -23   41    8 o   29.881   3.2693   9.3634   1.9538   9.3634   1.9538  ?   ?    29.881   3.2693  ?   ?       ?      ? 
1 1 1  -23   41    9 o   16.375   6.1133   2.8508   2.6880   2.8508   2.6880  ?   ?    16.375   6.1133  ?   ?       ?      ? 
1 1 1  -23   41   10 o   37.086   3.4956   14.564   2.5928   14.564   2.5928  ?   ?    37.086   3.4956  ?   ?       ?      ? 
1 1 1  -23   41   11 o   8.3967   4.0960  -3.5912   2.2456  -3.5912   2.2456  ?   ?    8.3967   4.0960  ?   ?       ?      ? 
1 1 1  -23   41   12 o   17.188   6.0432   3.3700   2.5835   3.3700   2.5835  ?   ?    17.188   6.0432  ?   ?       ?      ? 
1 1 1  -23   41   13 o   12.204   5.0186   0.9247   1.9692   0.9247   1.9692  ?   ?    12.204   5.0186  ?   ?       ?      ? 
1 1 1  -23   41   14 o   11.166   4.9378  -0.0983   2.1750  -0.0983   2.1750  ?   ?    11.166   4.9378  ?   ?       ?      ? 
1 1 1  -23   41   15 o   32.026   4.0095   11.219   2.5682   11.219   2.5682  ?   ?    32.026   4.0095  ?   ?       ?      ? 
1 1 1  -23   41   16 o   13.631   5.7991   1.1151   2.7709   1.1151   2.7709  ?   ?    13.631   5.7991  ?   ?       ?      ? 
1 1 1  -23   41   17 o   13.693   5.1825   1.9231   1.9476   1.9231   1.9476  ?   ?    13.693   5.1825  ?   ?       ?      ? 
1 1 1  -23   41   18 o   11.532   4.7247   0.9585   1.7388   0.9585   1.7388  ?   ?    11.532   4.7247  ?   ?       ?      ? 
1 1 1  -23   41   19 o   9.4430   4.4241  -1.4008   2.0982  -1.4008   2.0982  ?   ?    9.4430   4.4241  ?   ?       ?      ? 
1 1 1  -23   41   20 o   12.951   4.7947   1.7787   1.6466   1.7787   1.6466  ?   ?    12.951   4.7947  ?   ?       ?      ? 
1 1 1  -23   41   21 f   15.939   5.9418   3.1734   2.5375   3.1734   2.5375  ?   ?    15.939   5.9418  ?   ?       ?      ? 
1 1 1  -23   41   22 f   12.420   5.3555   0.8940   2.4207   0.8940   2.4207  ?   ?    12.420   5.3555  ?   ?       ?      ? 
1 1 1  -23   41   23 o   12.340   5.1198   1.2964   2.0736   1.2964   2.0736  ?   ?    12.340   5.1198  ?   ?       ?      ? 
1 1 1  -23   42    1 o   15.346   4.9888  -0.8637   2.4723  -0.1812   4.5619  -1.6712   5.3975   15.303   6.9335   15.390   7.1750 -0.8656311E-01 9.977649 
1 1 1  -23   42    2 o   14.242   4.6183  -1.6540   2.1602   0.8141   3.4744  -5.7108   5.7108   14.669   6.3718   13.814   6.6870 0.8551350 9.236653 
1 1 1  -23   42    3 o   25.704   5.6185   8.7798   2.3052   5.5204   4.1779   12.792   5.1425   20.864   7.6495   30.544   8.2314 -9.679605 11.23703 
1 1 1  -23   42    4 o   25.290   5.7073   8.8115   2.3612   9.9778   4.2394   7.3451   5.3299   27.538   7.4972   23.042   8.6072 4.496059 11.41456 
1 1 1  -23   42    5 o   18.297   5.1725   3.4579   2.0570   2.3347   4.5281   4.3930   3.7693   17.369   7.4019   19.226   7.2270 -1.857616 10.34495 
1 1 1  -23   42    6 o   13.793   4.6513  -3.5143   2.3663  -5.5880   4.0765  -0.6451   5.6402   11.322   5.5222   16.264   7.4862 -4.941904 9.302607 
1 1 1  -23   42    7 o   19.712   4.8779   4.0543   1.9715  -0.2765   4.2179   7.8551   3.7018   14.758   6.6777   24.666   7.1122 -9.907616 9.755765 
1 1 1  -23   42    8 o   15.561   5.4304   2.6542   2.0828   2.6542   2.0828  ?   ?    15.561   5.4304  ?   ?       ?      ? 
1 1 1  -23   42    9 f   21.772   5.6103   5.6371   2.4576   5.6371   2.4576  ?   ?    21.772   5.6103  ?   ?       ?      ? 
1 1 1  -23   42   10 o   13.991   5.3516   1.8463   2.0951   1.8463   2.0951  ?   ?    13.991   5.3516  ?   ?       ?      ? 
1 1 1  -23   42   11 o   27.792   3.9185   8.3435   2.1780   8.3435   2.1780  ?   ?    27.792   3.9185  ?   ?       ?      ? 
1 1 1  -23   42   12 o   11.453   4.7758   0.6943   1.8186   0.6943   1.8186  ?   ?    11.453   4.7758  ?   ?       ?      ? 
1 1 1  -23   42   13 o   26.737   5.7010   8.7060   2.9583   8.7060   2.9583  ?   ?    26.737   5.7010  ?   ?       ?      ? 
1 1 1  -23   42   14 o   12.924   5.0665   1.5084   1.9046   1.5084   1.9046  ?   ?    12.924   5.0665  ?   ?       ?      ? 
1 1 1  -23   42   15 o   12.367   5.4037   0.4178   2.5283   0.4178   2.5283  ?   ?    12.367   5.4037  ?   ?       ?      ? 
1 1 1  -23   42   16 o   7.5767   3.6581  -2.1873   1.6681  -2.1873   1.6681  ?   ?    7.5767   3.6581  ?   ?       ?      ? 
1 1 1  -23   42   17 o   16.348   6.1393   3.2778   2.7187   3.2778   2.7187  ?   ?    16.348   6.1393  ?   ?       ?      ? 
1 1 1  -23   42   18 o   7.4250   3.6669  -3.8615   1.9937  -3.8615   1.9937  ?   ?    7.4250   3.6669  ?   ?       ?      ? 
1 1 1  -23   42   19 o   5.5415   2.7947  -4.2117   1.4316  -4.2117   1.4316  ?   ?    5.5415   2.7947  ?   ?       ?      ? 
1 1 1  -23   42   20 o   24.444   5.1053   7.3574   2.4146   7.3574   2.4146  ?   ?    24.444   5.1053  ?   ?       ?      ? 
1 1 1  -23   42   21 o   15.854   5.3068   3.1580   1.9814   3.1580   1.9814  ?   ?    15.854   5.3068  ?   ?       ?      ? 
1 1 1  -23   42   22 o   17.191   5.7072   3.9844   2.2917   3.9844   2.2917  ?   ?    17.191   5.7072  ?   ?       ?      ? 
1 1 1  -23   43    1 o   30.121   5.8313   12.849   2.7696   17.172   5.2531   8.0271   5.8583   36.566   7.4414   23.676   8.9802 12.89017 11.66270 
1 1 1  -23   43    2 o   21.629   5.8551   6.0039   2.5602   7.0810   4.5312   4.6049   5.8859   22.913   8.0083   20.346   8.5439 2.567291 11.71028 
1 1 1  -23   43    3 o   27.605   5.5129   10.522   2.3469   12.174   3.7632   7.7844   6.2362   31.842   6.1277   23.367   9.1663 8.475050 11.02589 
1 1 1  -23   43    4 o   20.765   5.5388   5.3648   2.2423   6.0518   3.8953   4.4329   5.2838   21.626   7.4379   19.905   8.2092 1.720667 11.07755 
1 1 1  -23   43    5 o   11.747   4.0375  -5.2306   2.0400  -2.5928   3.1764  -9.9656   5.7016   11.241   5.3099   12.253   6.0836 -1.011768 8.074982 
1 1 1  -23   43    6 o   17.616   5.5089   1.7805   2.6992   1.3763   5.1763   2.2211   5.6402   17.091   7.5800   18.141   7.9959 -1.050045 11.01779 
1 1 1  -23   43    7 f   15.006   4.6565   0.8341   1.8890   1.0045   3.9629   0.6789   3.6096   15.391   6.7448   14.621   6.4219 0.7708302 9.313061 
1 1 1  -23   43    8 o   8.9122   4.2913  -2.7863   2.2579  -2.7863   2.2579  ?   ?    8.9122   4.2913  ?   ?       ?      ? 
1 1 1  -23   43    9 f   12.247   5.0641   0.9431   2.0183   0.9431   2.0183  ?   ?    12.247   5.0641  ?   ?       ?      ? 
1 1 1  -23   43   10 o   10.892   4.9315  -0.5652   2.3040  -0.5652   2.3040  ?   ?    10.892   4.9315  ?   ?       ?      ? 
1 1 1  -23   43   11 o   31.122   3.4252   10.359   2.1320   10.359   2.1320  ?   ?    31.122   3.4252  ?   ?       ?      ? 
1 1 1  -23   43   12 o   16.494   5.7192   3.2348   2.3071   3.2348   2.3071  ?   ?    16.494   5.7192  ?   ?       ?      ? 
1 1 1  -23   43   13 o   27.970   3.7014   8.4941   2.0705   8.4941   2.0705  ?   ?    27.970   3.7014  ?   ?       ?      ? 
1 1 1  -23   43   14 o   10.293   4.6245  -0.3287   1.9876  -0.3287   1.9876  ?   ?    10.293   4.6245  ?   ?       ?      ? 
1 1 1  -23   43   15 o   45.380   2.9583   21.894   2.6849   21.894   2.6849  ?   ?    45.380   2.9583  ?   ?       ?      ? 
1 1 1  -23   43   16 o   14.815   6.0367   2.1473   2.8232   2.1473   2.8232  ?   ?    14.815   6.0367  ?   ?       ?      ? 
1 1 1  -23   43   17 o   8.7604   3.9286  -0.3226   1.4285  -0.3226   1.4285  ?   ?    8.7604   3.9286  ?   ?       ?      ? 
1 1 1  -23   43   18 o   9.5985   4.4833  -1.1889   2.1197  -1.1889   2.1197  ?   ?    9.5985   4.4833  ?   ?       ?      ? 
1 1 1  -23   43   19 o   10.360   4.6760  -0.2796   2.0552  -0.2796   2.0552  ?   ?    10.360   4.6760  ?   ?       ?      ? 
1 1 1  -23   43   20 o   10.428   4.6175   0.0829   1.9108   0.0829   1.9108  ?   ?    10.428   4.6175  ?   ?       ?      ? 
1 1 1  -23   44    1 f   13.092   4.1186  -1.6562   1.7634   2.1719   3.1058  -6.6847   4.0796   15.468   6.3220   10.715   5.2806 4.752522 8.237248 
1 1 1  -23   44    2 f   24.097   6.0581   8.2674   2.6157   4.1441   4.4943   14.008   6.2577   18.739   7.6231   29.454   9.4176 -10.71475 12.11616 
1 1 1  -23   44    3 o   15.677   4.9192   1.1176   2.0582   1.4561   3.2348   0.5253   5.6586   14.756   6.2713   16.598   7.5804 -1.842120 9.838306 
1 1 1  -23   44    4 o   19.422   5.6435   4.4260   2.5770   6.0242   4.6694   2.4576   5.7508   20.892   7.9901   17.951   7.9720 2.941565 11.28690 
1 1 1  -23   44    5 o   15.685   4.9490   0.1320   2.3656   3.1334   4.3807  -3.3915   5.1425   17.580   7.3762   13.791   6.6001 3.789611 9.897935 
1 1 1  -23   44    6 o   19.282   5.8015   4.0827   2.8612   6.2239   5.3760   1.6466   6.1163   20.985   8.4168   17.580   7.9869 3.404634 11.60310 
1 1 1  -23   44    7 o   17.487   5.3122   3.6710   2.0214   3.6710   2.0214  ?   ?    17.487   5.3122  ?   ?       ?      ? 
1 1 1  -23   44    8 o   14.298   5.8148   1.7725   2.6143   1.7725   2.6143  ?   ?    14.298   5.8148  ?   ?       ?      ? 
1 1 1  -23   44    9 o   33.306   3.4542   11.895   2.3009   11.895   2.3009  ?   ?    33.306   3.4542  ?   ?       ?      ? 
1 1 1  -23   44   10 f   15.948   6.0533   2.8662   2.6634   2.8662   2.6634  ?   ?    15.948   6.0533  ?   ?       ?      ? 
1 1 1  -23   44   11 o   17.243   5.1900   3.5973   1.9354   3.5973   1.9354  ?   ?    17.243   5.1900  ?   ?       ?      ? 
1 1 1  -23   44   12 o   14.077   5.9269   1.5698   2.8447   1.5698   2.8447  ?   ?    14.077   5.9269  ?   ?       ?      ? 
1 1 1  -23   44   13 o   14.741   5.5610   2.4576   2.2364   2.4576   2.2364  ?   ?    14.741   5.5610  ?   ?       ?      ? 
1 1 1  -23   44   14 o   22.838   6.3682   6.9304   3.0167   6.9304   3.0167  ?   ?    22.838   6.3682  ?   ?       ?      ? 
1 1 1  -23   44   15 f   19.754   6.2311   5.1732   2.7464   5.1732   2.7464  ?   ?    19.754   6.2311  ?   ?       ?      ? 
1 1 1  -23   44   16 o   14.352   5.3926   2.3501   2.0982   2.3501   2.0982  ?   ?    14.352   5.3926  ?   ?       ?      ? 
1 1 1  -23   44   17 o   11.304   5.1197  -0.2212   2.4852  -0.2212   2.4852  ?   ?    11.304   5.1197  ?   ?       ?      ? 
1 1 1  -23   44   18 o   6.6539   3.2201  -1.8524   1.3210  -1.8524   1.3210  ?   ?    6.6539   3.2201  ?   ?       ?      ? 
1 1 1  -23   44   19 o   7.5141   3.4383  -0.5530   1.1704  -0.5530   1.1704  ?   ?    7.5141   3.4383  ?   ?       ?      ? 
1 1 1  -23   45    1 o   33.048   5.3915   15.317   2.4915   12.755   5.2224   17.655   4.7647   29.026   8.4730   37.071   6.6694 -8.044439 10.78300 
1 1 1  -23   45    2 o   28.705   6.2121   12.946   2.7734   13.311   5.1241   12.515   6.0457   30.029   8.2724   27.380   9.2697 2.648224 12.42419 
1 1 1  -23   45    3 o   18.430   5.3583   3.5367   2.4160   5.8337   4.1411   0.3195   5.7999   20.498   7.6006   16.363   7.5549 4.134106 10.71663 
1 1 1  -23   45    4 o   15.156   4.8464   0.7526   2.0283   0.6973   3.1334   0.8540   5.7508   13.674   5.9947   16.638   7.6167 -2.964705 9.692831 
1 1 1  -23   45    5 o   17.572   5.4337   2.6471   2.6084   3.8216   4.6203   1.1244   5.9904   18.179   7.5984   16.965   7.7694 1.213692 10.86735 
1 1 1  -23   45    6 o   19.508   5.1241   5.1101   1.8861   5.1087   3.4990   5.1118   4.0919   19.553   7.0168   19.464   7.4692 0.8954048E-01 10.24816 
1 1 1  -23   45    7 o   19.162   5.7048   4.5926   2.3470   4.5926   2.3470  ?   ?    19.162   5.7048  ?   ?       ?      ? 
1 1 1  -23   45    8 o   10.980   5.1075  -1.2933   2.7156  -1.2933   2.7156  ?   ?    10.980   5.1075  ?   ?       ?      ? 
1 1 1  -23   45    9 o   20.674   4.6327   5.0534   1.8678   5.0534   1.8678  ?   ?    20.674   4.6327  ?   ?       ?      ? 
1 1 1  -23   45   10 o   20.253   6.1958   5.4620   2.7433   5.4620   2.7433  ?   ?    20.253   6.1958  ?   ?       ?      ? 
1 1 1  -23   45   11 o   18.395   6.3097   4.4575   2.8017   4.4575   2.8017  ?   ?    18.395   6.3097  ?   ?       ?      ? 
1 1 1  -23   45   12 o   31.722   3.5444   10.924   2.2487   10.924   2.2487  ?   ?    31.722   3.5444  ?   ?       ?      ? 
1 1 1  -23   45   13 o   24.713   6.0049   7.9042   2.9430   7.9042   2.9430  ?   ?    24.713   6.0049  ?   ?       ?      ? 
1 1 1  -23   45   14 o   7.2134   3.5149  -2.4822   1.6374  -2.4822   1.6374  ?   ?    7.2134   3.5149  ?   ?       ?      ? 
1 1 1  -23   45   15 o   13.792   5.9219   1.4531   2.9368   1.4531   2.9368  ?   ?    13.792   5.9219  ?   ?       ?      ? 
1 1 1  -23   45   16 o   17.234   5.8320   3.8953   2.3931   3.8953   2.3931  ?   ?    17.234   5.8320  ?   ?       ?      ? 
1 1 1  -23   45   17 o   12.184   5.1566   1.0506   2.1719   1.0506   2.1719  ?   ?    12.184   5.1566  ?   ?       ?      ? 
1 1 1  -23   46    1 o   12.495   4.2154  -2.7096   2.0875  -4.6971   4.7616  -1.1581   3.7171   12.284   5.9873   12.706   5.9357 -0.4220190 8.430893 
1 1 1  -23   46    2 o   15.539   4.8739   1.4392   2.0959   2.4330   3.2195  -0.4147   6.0058   15.444   6.3917   15.634   7.3598 -0.1904345 9.747812 
1 1 1  -23   46    3 o   32.322   5.8516   16.901   2.9213   22.094   5.5542   11.139   6.1624   40.101   7.1854   24.543   9.2377 15.55813 11.70319 
1 1 1  -23   46    4 o   12.824   4.2854  -1.7482   1.9250  -0.0952   2.8754  -5.0964   5.8245   12.245   5.5285   13.403   6.5495 -1.158017 8.570855 
1 1 1  -23   46    5 o   16.410   5.2932   1.6279   2.7386   2.4084   5.1640   0.7465   5.8307   16.722   7.4851   16.097   7.4864 0.6254864 10.58643 
1 1 1  -23   46    6 o   11.189   3.7920  -2.7849   1.6923  -3.4314   3.0751  -1.9937   3.7632   10.154   4.9140   12.224   5.7767 -2.069742 7.584017 
1 1 1  -23   46    7 o   9.3077   4.1269  -0.1567   1.5329  -0.1567   1.5329  ?   ?    9.3077   4.1269  ?   ?       ?      ? 
1 1 1  -23   46    8 f   15.478   5.6663   2.8078   2.2917   2.8078   2.2917  ?   ?    15.478   5.6663  ?   ?       ?      ? 
1 1 1  -23   46    9 o   22.972   5.3446   6.4819   2.4115   6.4819   2.4115  ?   ?    22.972   5.3446  ?   ?       ?      ? 
1 1 1  -23   46   10 o   13.872   5.2796   2.0490   2.0306   2.0490   2.0306  ?   ?    13.872   5.2796  ?   ?       ?      ? 
1 1 1  -23   46   11 o   11.508   5.0699   0.2857   2.2641   0.2857   2.2641  ?   ?    11.508   5.0699  ?   ?       ?      ? 
1 1 1  -23   46   12 o   20.650   5.6220   5.5173   2.3839   5.5173   2.3839  ?   ?    20.650   5.6220  ?   ?       ?      ? 
1 1 1  -23   46   13 o   17.059   6.9273   3.8185   3.7048   3.8185   3.7048  ?   ?    17.059   6.9273  ?   ?       ?      ? 
1 1 1  -23   46   14 o   17.154   5.8470   3.8584   2.4054   3.8584   2.4054  ?   ?    17.154   5.8470  ?   ?       ?      ? 
1 1 1  -23   46   15 o   21.290   4.9639   5.6248   2.0767   5.6248   2.0767  ?   ?    21.290   4.9639  ?   ?       ?      ? 
1 1 1  -23   46   16 f   14.707   6.3403   2.2149   3.3915   2.2149   3.3915  ?   ?    14.707   6.3403  ?   ?       ?      ? 
1 1 1  -23   47    1 o   18.884   5.3478   4.1251   2.3033   9.2252   5.1425  -0.0123   4.1718   23.592   8.5026   14.176   6.4886 9.415774 10.69562 
1 1 1  -23   47    2 o   20.273   5.7920   6.2391   2.6114   7.4250   5.0350   4.9613   5.4251   21.535   8.2795   19.011   8.1018 2.524935 11.58399 
1 1 1  -23   47    3 o   24.058   5.6741   8.6107   2.0703   7.3083   3.0413   11.388   6.4850   23.479   6.3313   24.636   9.4179 -1.157028 11.34818 
1 1 1  -23   47    4 o   26.077   5.9252   10.642   2.6670   4.9674   4.7647   17.858   6.0580   18.917   7.7975   33.236   8.9238 -14.31939 11.85049 
1 1 1  -23   47    5 o   18.254   5.6430   3.9576   2.8247   5.2347   5.1302   2.3931   6.2853   19.128   8.0017   17.380   7.9589 1.748394 11.28591 
1 1 1  -23   47    6 o   16.588   5.9142   3.4560   2.4822   3.4560   2.4822  ?   ?    16.588   5.9142  ?   ?       ?      ? 
1 1 1  -23   47    7 o   16.643   6.1527   3.5236   2.7095   3.5236   2.7095  ?   ?    16.643   6.1527  ?   ?       ?      ? 
1 1 1  -23   47    8 o   8.7281   3.9763  -0.5714   1.5391  -0.5714   1.5391  ?   ?    8.7281   3.9763  ?   ?       ?      ? 
1 1 1  -23   47    9 o   30.669   4.8931   11.179   3.0013   11.179   3.0013  ?   ?    30.669   4.8931  ?   ?       ?      ? 
1 1 1  -23   47   10 o   19.105   3.6049   4.1195   1.3271   4.1195   1.3271  ?   ?    19.105   3.6049  ?   ?       ?      ? 
1 1 1  -23   47   11 o   12.995   5.3148   1.5206   2.1965   1.5206   2.1965  ?   ?    12.995   5.3148  ?   ?       ?      ? 
1 1 1  -23   47   12 o   14.737   6.2117   2.1658   3.1304   2.1658   3.1304  ?   ?    14.737   6.2117  ?   ?       ?      ? 
1 1 1  -23   47   13 o   13.748   5.7718   1.7633   2.6849   1.7633   2.6849  ?   ?    13.748   5.7718  ?   ?       ?      ? 
1 1 1  -23   47   14 o   12.578   5.5189   0.9124   2.6604   0.9124   2.6604  ?   ?    12.578   5.5189  ?   ?       ?      ? 
1 1 1  -23   48    1 o   13.659   6.2399   0.1843   3.8369   0.1843   3.8369  ?   ?    13.659   6.2399  ?   ?       ?      ? 
1 1 1  -23   48    2 o   37.404   6.5039   23.718   3.4043   21.633   6.3498   26.127   7.3390   36.234   8.8306   38.575   9.5510 -2.341049 13.00777 
1 1 1  -23   48    3 o   16.372   5.2884   2.1114   2.4283  -0.4024   3.8339   6.4543   6.6232   13.220   6.1183   19.524   8.6275 -6.304503 10.57677 
1 1 1  -23   48    4 o   18.049   5.3687   2.7314   2.8277   8.0333   4.7309  -5.1456   7.0287   21.831   8.1181   14.267   7.0277 7.563458 10.73746 
1 1 1  -23   48    5 o   23.593   6.1914   9.9405   2.6042   7.9933   4.1380   13.246   7.0257   22.447   7.6690   24.738   9.7221 -2.291555 12.38274 
1 1 1  -23   48    6 o   12.454   5.3905   0.8417   2.4699   0.8417   2.4699  ?   ?    12.454   5.3905  ?   ?       ?      ? 
1 1 1  -23   48    7 f   10.693   4.7351   0.0860   2.0091   0.0860   2.0091  ?   ?    10.693   4.7351  ?   ?       ?      ? 
1 1 1  -23   48    8 o   18.168   4.6007   3.9967   1.6742   3.9967   1.6742  ?   ?    18.168   4.6007  ?   ?       ?      ? 
1 1 1  -23   48    9 o   21.656   5.8838   6.2546   2.6143   6.2546   2.6143  ?   ?    21.656   5.8838  ?   ?       ?      ? 
1 1 1  -23   48   10 o   13.775   5.5929   1.9661   2.4146   1.9661   2.4146  ?   ?    13.775   5.5929  ?   ?       ?      ? 
1 1 1  -23   48   11 o   18.704   5.3472   4.5711   2.1012   4.5711   2.1012  ?   ?    18.704   5.3472  ?   ?       ?      ? 
1 1 1  -23   49    1 o   20.774   6.0542   8.1996   2.8420   6.9857   5.1487   9.6952   6.3437   19.911   8.1393   21.638   8.9646 -1.726158 12.10834 
1 1 1  -23   49    2 o   23.513   6.0945   10.357   2.6701   8.6999   5.1395   12.150   5.5572   21.765   8.3656   25.260   8.8649 -3.494072 12.18893 
1 1 1  -23   49    3 o   15.896   5.1864   1.2737   2.8343   3.6680   4.9736  -1.8985   6.5894   16.980   7.4931   14.813   7.1728 2.166621 10.37282 
1 1 1  -23   49    4 o   14.444   4.8228  -2.9286   2.8866   3.4929   5.1425 -11.1452   6.5802   16.859   7.5098   12.029   6.0531 4.830300 9.645626 
1 1 1  -23   49    5 o   11.453   4.8521   0.8325   1.9261   0.8325   1.9261  ?   ?    11.453   4.8521  ?   ?       ?      ? 
1 1 1  -23   49    6 o   12.756   5.6260   0.8479   2.7986   0.8479   2.7986  ?   ?    12.756   5.6260  ?   ?       ?      ? 
1 1 1  -23   49    7 o   12.604   5.4799   1.0168   2.5743   1.0168   2.5743  ?   ?    12.604   5.4799  ?   ?       ?      ? 
1 1 1  -22    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    0    3 o   90.809   4.3395   83.134   7.8428   83.134   7.8428   83.134   7.8428   90.809   4.3395   90.809   4.3395 0.000000 0.000000 
1 1 1  -22    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    0    8 o   11.701   6.2342   1.9907   1.9569   1.9907   1.9569   1.9907   1.9569   11.701   6.2342   11.701   6.2342 0.000000 0.000000 
1 1 1  -22    0    9 o  235.743   3.4138  556.667   16.088  556.667   16.088  556.667   16.088  235.743   3.4138  235.743   3.4138 0.000000 0.000000 
1 1 1  -22    0   10 o  163.738   2.8048  268.533   9.1791  268.533   9.1791  268.533   9.1791  163.738   2.8048  163.738   2.8048 0.000000 0.000000 
1 1 1  -22    0   11 o  262.977   3.8024  692.957   19.989  692.957   19.989  692.957   19.989  262.977   3.8024  262.977   3.8024 0.000000 0.000000 
1 1 1  -22    0   12 o  180.212   2.8876  325.281   10.402  325.281   10.402  325.281   10.402  180.212   2.8876  180.212   2.8876 0.000000 0.000000 
1 1 1  -22    0   13 o   8.4908   5.1982   0.6605   1.6497   0.6605   1.6497   0.6605   1.6497   8.4908   5.1982   8.4908   5.1982 0.000000 0.000000 
1 1 1  -22    0   14 o   75.826   2.0391   57.649   3.0874   57.649   3.0874   57.649   3.0874   75.826   2.0391   75.826   2.0391 0.000000 0.000000 
1 1 1  -22    0   15 o  118.559   2.2366  140.808   5.2992  140.808   5.2992  140.808   5.2992  118.559   2.2366  118.559   2.2366 0.000000 0.000000 
1 1 1  -22    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    0   18 o   10.357   5.0889   1.5944   1.2442   1.5944   1.2442   1.5944   1.2442   10.357   5.0889   10.357   5.0889 0.000000 0.000000 
1 1 1  -22    0   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    0   20 o   61.889   2.0100   38.471   2.4822   38.471   2.4822   38.471   2.4822   61.889   2.0100   61.889   2.0100 0.000000 0.000000 
1 1 1  -22    0   21 f   10.114   5.7832   1.3670   1.8155   1.3670   1.8155   1.3670   1.8155   10.114   5.7832   10.114   5.7832 0.000000 0.000000 
1 1 1  -22    0   22 o   94.548   2.1469   89.696   4.0550   89.696   4.0550   89.696   4.0550   94.548   2.1469   94.548   2.1469 0.000000 0.000000 
1 1 1  -22    0   23 o   65.140   2.0773   42.645   2.7003   42.645   2.7003   42.645   2.7003   65.140   2.0773   65.140   2.0773 0.000000 0.000000 
1 1 1  -22    0   24 o   81.696   2.2789   67.080   3.7171   67.080   3.7171   67.080   3.7171   81.696   2.2789   81.696   2.2789 0.000000 0.000000 
1 1 1  -22    0   25 o   9.2867   5.6246   0.9124   1.8862   0.9124   1.8862   0.9124   1.8862   9.2867   5.6246   9.2867   5.6246 0.000000 0.000000 
1 1 1  -22    0   26 o   6.4642   4.3747  -0.6236   1.6067  -0.6236   1.6067  -0.6236   1.6067   6.4642   4.3747   6.4642   4.3747 0.000000 0.000000 
1 1 1  -22    0   27 o   24.203   3.2725   6.2177   1.5391   6.2177   1.5391   6.2177   1.5391   24.203   3.2725   24.203   3.2725 0.000000 0.000000 
1 1 1  -22    0   28 o   10.700   5.9868   1.6466   1.8954   1.6466   1.8954   1.6466   1.8954   10.700   5.9868   10.700   5.9868 0.000000 0.000000 
1 1 1  -22    0   29 o   12.448   5.6149   2.3071   1.4899   2.3071   1.4899   2.3071   1.4899   12.448   5.6149   12.448   5.6149 0.000000 0.000000 
1 1 1  -22    0   30 o   40.442   3.2582   16.881   2.6020   16.881   2.6020   16.881   2.6020   40.442   3.2582   40.442   3.2582 0.000000 0.000000 
1 1 1  -22    0   31 o   53.959   2.5485   29.574   2.7371   29.574   2.7371   29.574   2.7371   53.959   2.5485   53.959   2.5485 0.000000 0.000000 
1 1 1  -22    0   32 o   22.410   5.8505   6.1440   2.2610   6.1440   2.2610   6.1440   2.2610   22.410   5.8505   22.410   5.8505 0.000000 0.000000 
1 1 1  -22    0   33 o   31.479   3.2945   10.420   2.0337   10.420   2.0337   10.420   2.0337   31.479   3.2945   31.479   3.2945 0.000000 0.000000 
1 1 1  -22    0   34 o   4.5580   3.2678  -1.5606   1.2503  -1.5606   1.2503  -1.5606   1.2503   4.5580   3.2678   4.5580   3.2678 0.000000 0.000000 
1 1 1  -22    0   35 o   76.367   2.3886   59.286   3.6403   59.286   3.6403   59.286   3.6403   76.367   2.3886   76.367   2.3886 0.000000 0.000000 
1 1 1  -22    0   36 o   6.3718   4.4027  -0.9370   1.7787  -0.9370   1.7787  -0.9370   1.7787   6.3718   4.4027   6.3718   4.4027 0.000000 0.000000 
1 1 1  -22    0   37 f   31.258   3.9761   10.691   2.4207   10.691   2.4207   10.691   2.4207   31.258   3.9761   31.258   3.9761 0.000000 0.000000 
1 1 1  -22    0   38 o   6.0848   4.2933  -1.6097   1.9323  -1.6097   1.9323  -1.6097   1.9323   6.0848   4.2933   6.0848   4.2933 0.000000 0.000000 
1 1 1  -22    0   39 o   24.462   5.6343   7.4189   2.3962   7.4189   2.3962   7.4189   2.3962   24.462   5.6343   24.462   5.6343 0.000000 0.000000 
1 1 1  -22    0   40 o   9.7936   6.2743   1.0721   2.6757   1.0721   2.6757   1.0721   2.6757   9.7936   6.2743   9.7936   6.2743 0.000000 0.000000 
1 1 1  -22    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    1    7 f   72.983   2.1123   52.981   2.1019   51.084   3.5973   55.646   5.0565   71.438   2.5178   74.529   3.3923 -3.091339 4.224577 
1 1 1  -22    1    8 o   95.976   1.4008   91.736   1.8888   85.684   3.4836   98.903   4.1257   92.538   1.8823   99.414   2.0750 -6.875854 2.801532 
1 1 1  -22    1    9 o   78.510   1.4014   61.681   1.5560   61.738   3.1119   61.624   3.1119   78.546   1.9810   78.474   1.9828 0.7238007E-01 2.802789 
1 1 1  -22    1   10 o  149.942   1.6727  225.123   3.5450  234.697   7.1178  215.624   7.0625  153.122   2.3242  146.763   2.4061 6.359238 3.345351 
1 1 1  -22    1   11 o  210.819   2.1418  443.724   6.3657  483.139   13.563  408.861   11.996  219.605   3.0880  202.033   2.9689 17.57120 4.283684 
1 1 1  -22    1   12 o   73.142   1.3758   53.446   1.4177   61.004   2.9737   46.559   2.7095   78.077   1.9043   68.208   1.9862 9.869202 2.751647 
1 1 1  -22    1   13 o  146.747   1.7483  215.469   3.6256  223.257   7.4742  208.131   7.0410  149.318   2.5028  144.175   2.4418 5.142471 3.496623 
1 1 1  -22    1   14 o  106.877   1.4258  114.073   2.1489  120.601   4.5558  108.245   4.0673  109.761   2.0753  103.993   1.9556 5.768433 2.851519 
1 1 1  -22    1   15 o   53.594   1.4168   28.045   1.0492   21.095   1.8125   37.598   2.4914   45.906   1.9741   61.283   2.0327 -15.37757 2.833557 
1 1 1  -22    1   16 o  132.704   1.6806  175.838   3.1422  165.052   5.8982  188.135   6.7246  128.370   2.2974  137.037   2.4536 -8.667374 3.361229 
1 1 1  -22    1   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    1   18 o   31.895   1.8784   10.557   0.7860   16.067   1.6712   5.6648   1.4838   40.043   2.0867   23.747   3.1241 16.29552 3.756890 
1 1 1  -22    1   19 o   46.309   1.5332   21.451   0.9996   24.766   2.1074   18.460   1.9016   49.708   2.1198   42.910   2.2158 6.797920 3.066439 
1 1 1  -22    1   20 o   92.256   1.4129   85.333   1.8412   84.882   3.7816   85.761   3.5881   92.012   2.0550   92.500   1.9395 -0.4881134 2.825710 
1 1 1  -22    1   21 o  102.972   1.5971  106.412   2.3253  103.191   4.6049  109.698   4.6971  101.396   2.2708  104.548   2.2464 -3.151894 3.194139 
1 1 1  -22    1   22 o  106.400   1.6441  113.253   2.4413  118.484   5.4620  109.025   4.4145  108.573   2.5154  104.227   2.1177 4.346733 3.288125 
1 1 1  -22    1   23 o   27.043   2.4055   7.4194   0.9147   6.5495   1.8371   8.2821   1.8217   25.440   3.6105   28.646   3.1796 -3.205776 4.811018 
1 1 1  -22    1   24 o   72.071   1.4727   52.099   1.4983   47.573   2.8815   57.001   3.1212   68.814   2.0937   75.328   2.0717 -6.514366 2.945434 
1 1 1  -22    1   25 o   23.275   3.0894   5.7447   0.9805   8.2391   2.0490   3.4560   1.8801   28.494   3.5955   18.057   5.0248 10.43752 6.178715 
1 1 1  -22    1   26 o   48.527   1.7212   23.823   1.1725   20.168   2.3132   27.580   2.3777   44.713   2.5867   52.340   2.2714 -7.627586 3.442462 
1 1 1  -22    1   27 o   68.186   1.5514   46.740   1.4913   48.697   3.1611   44.992   2.8232   69.517   2.2736   66.856   2.1114 2.661667 3.102774 
1 1 1  -22    1   28 f   42.947   1.7898   18.593   1.0795   17.756   1.9968   19.578   2.3501   41.926   2.3813   43.967   2.6725 -2.040981 3.579560 
1 1 1  -22    1   29 o   40.730   1.9182   16.849   1.0886   21.436   2.3224   12.801   2.0490   45.991   2.5248   35.468   2.8886 10.52352 3.836482 
1 1 1  -22    1   30 o   34.051   2.2539   11.839   1.0816   13.182   2.3101   10.657   2.0337   35.851   3.2219   32.252   3.1528 3.599136 4.507867 
1 1 1  -22    1   31 o   36.023   1.8545   13.238   0.9039   13.167   2.1719   13.289   1.5483   35.824   3.0314   36.222   2.1372 -0.3978882 3.709022 
1 1 1  -22    1   32 o   45.393   2.0054   21.342   1.2683   24.373   2.4607   18.119   2.6173   48.873   2.5174   41.913   3.1223 6.959850 4.010759 
1 1 1  -22    1   33 o   15.173   3.4003   2.4179   0.8690   3.4867   1.6773   1.2687   1.8033   17.658   4.6750   12.687   4.9388 4.971858 6.800510 
1 1 1  -22    1   34 o   46.985   1.7033   22.682   1.1232   23.522   2.1289   21.744   2.3777   47.996   2.2178   45.975   2.5859 2.020832 3.406670 
1 1 1  -22    1   35 o   15.991   3.8335   2.8551   1.0221   2.9123   2.3439   2.8109   1.8125   16.214   5.7505   15.769   5.0710 0.4454060 7.667087 
1 1 1  -22    1   36 o   50.823   2.1898   27.228   1.5690   24.889   3.1396   29.565   3.1365   48.521   3.2352   53.124   2.9521 -4.602478 4.379674 
1 1 1  -22    1   37 o   17.904   4.0962   3.8992   1.2000   2.7955   2.2548   5.1548   2.5651   15.610   5.6297   20.199   5.9517 -4.589078 8.192468 
1 1 1  -22    1   38 o   28.901   3.3270   9.8062   1.2822   6.4666   2.4392   13.508   2.7034   22.833   5.4161   34.969   3.8653 -12.13609 6.653950 
1 1 1  -22    1   39 f   20.223   4.2071   5.4590   1.2897   5.0043   2.6634   5.8859   2.5006   19.221   6.1438   21.224   5.7490 -2.002798 8.414132 
1 1 1  -22    1   40 o   15.955   4.0186   3.2279   1.1958   3.9782   2.0214   2.1412   2.9276   17.521   5.3101   14.389   6.0332 3.132590 8.037243 
1 1 1  -22    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    2    7 o  249.381   2.4449  622.730   8.6104  611.690   16.623  634.595   17.864  247.102   3.3635  251.660   3.5492 -4.558258 4.889760 
1 1 1  -22    2    8 o   86.481   1.4317   74.883   1.7432   85.660   3.5973   64.752   3.3823   92.523   1.9440   80.438   2.1024 12.08460 2.863433 
1 1 1  -22    2    9 o  298.321   2.6955  892.224   11.371  896.093   22.957  888.428   22.530  298.956   3.8395  297.686   3.7842 1.270172 5.390936 
1 1 1  -22    2   10 o  153.331   1.7830  234.708   3.8560  217.722   7.2991  253.732   8.1746  147.470   2.4748  159.192   2.5675 -11.72206 3.566033 
1 1 1  -22    2   11 f  205.841   2.7119  415.975   7.2556  463.236   19.627  388.258   11.511  214.801   4.5687  196.882   2.9233 17.91908 5.423845 
1 1 1  -22    2   12 o   95.384   1.4068   90.745   1.8861   95.862   4.0919   86.369   3.4990   97.866   2.0906   92.902   1.8832 4.964157 2.813668 
1 1 1  -22    2   13 o   43.674   2.0855   19.092   1.8217   19.092   1.8217  ?   ?    43.674   2.0855  ?   ?       ?      ? 
1 1 1  -22    2   14 o  158.310   2.6856   0.0000   0.0000  ?   ?   251.059   8.5033  ?   ?   158.310   2.6856      ?      ? 
1 1 1  -22    2   15 o   52.489   1.3989   27.690   1.0319   25.476   2.1320   29.768   1.9999   50.443   2.1132   54.535   1.8336 -4.091621 2.797814 
1 1 1  -22    2   16 o  103.415   1.3998  105.735   2.0212   92.157   3.6004  123.113   4.6080   95.947   1.8762  110.883   2.0779 -14.93653 2.799605 
1 1 1  -22    2   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    2   18 o   49.881   1.4940   24.826   1.0492   28.453   2.2456   21.645   1.9692   53.286   2.1071   46.476   2.1185 6.810200 2.987956 
1 1 1  -22    2   19 o  169.619   2.5482  288.682   8.6446  288.682   8.6446  ?   ?   169.619   2.5482  ?   ?       ?      ? 
1 1 1  -22    2   20 o   40.119   1.4399   16.081   0.8135   18.423   1.7295   14.002   1.5360   42.867   2.0173   37.370   2.0551 5.497101 2.879765 
1 1 1  -22    2   21 f   52.292   1.5972   27.853   1.1466   30.867   2.0982   24.220   2.5283   55.487   1.8907   49.097   2.5748 6.390545 3.194382 
1 1 1  -22    2   22 o  120.204   1.5824  145.036   2.6886  137.920   5.2808  152.417   5.4774  117.198   2.2529  123.210   2.2228 -6.012177 3.164873 
1 1 1  -22    2   23 o   55.597   1.5419   31.008   1.2009   37.890   2.5498   24.880   2.2702   61.433   2.0752   49.761   2.2811 11.67229 3.083841 
1 1 1  -22    2   24 o   56.259   1.4927   31.185   1.1634   37.607   2.7525   26.484   2.0152   61.160   2.2502   51.357   1.9620 9.803104 2.985450 
1 1 1  -22    2   25 o   50.235   1.7183   25.572   1.2034   19.999   2.3439   31.451   2.4730   44.544   2.6310   55.925   2.2110 -11.38125 3.436666 
1 1 1  -22    2   26 o   31.101   2.3954   9.8290   1.0472   9.9840   1.9814   9.6553   2.2211   31.392   3.1560   30.810   3.6044 0.5818310 4.790827 
1 1 1  -22    2   27 o   47.373   1.5521   22.621   1.0383   24.207   2.0890   21.052   2.0644   49.035   2.1300   45.710   2.2582 3.325916 3.104248 
1 1 1  -22    2   28 o   43.022   1.7563   18.515   1.0526   20.776   2.4115   16.764   1.8678   45.293   2.6621   40.752   2.2916 4.541161 3.512638 
1 1 1  -22    2   29 o   24.976   2.9775   6.5505   1.0193   5.2685   1.9231   7.9964   2.1688   22.119   4.5034   27.833   3.8961 -5.714130 5.954908 
1 1 1  -22    2   30 o   7.0587   2.3493  -1.4288   0.6159  -0.6943   1.2349  -2.1596   1.2288   7.8697   3.5789   6.2477   3.0445 1.621926 4.698689 
1 1 1  -22    2   31 o   12.596   3.2361   1.3620   0.7711   2.0244   1.4961   0.6574   1.5913   14.001   4.6112   11.191   4.5416 2.810124 6.472210 
1 1 1  -22    2   32 o   13.161   3.7194   1.1590   1.0519   1.4961   2.0705   0.8110   2.1381   13.653   5.2968   12.670   5.2231 0.9834223 7.438844 
1 1 1  -22    2   33 o   24.146   2.5346   6.1204   0.8558   5.8982   1.8432   6.3130   1.5974   23.636   3.8991   24.656   3.2395 -1.019274 5.069219 
1 1 1  -22    2   34 o   22.609   2.8155   5.5260   0.8730   5.6003   1.8862   5.4620   1.6251   22.462   4.3540   22.755   3.5708 -0.2930698 5.631018 
1 1 1  -22    2   35 o   50.151   1.8989   26.166   1.3304   28.038   2.5160   24.066   2.8232   52.229   2.4086   48.073   2.9363 4.156197 3.797789 
1 1 1  -22    2   36 o   17.420   2.9378   1.8480   1.0893   8.1070   2.4146  -3.2963   1.9845   27.030   4.4665   7.8088   3.8176 19.22147 5.875621 
1 1 1  -22    2   37 o   18.041   4.1382   4.0412   1.2104   4.3837   2.4207   3.6987   2.4207   18.723   5.8390   17.360   5.8656 1.363047 8.276484 
1 1 1  -22    2   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    2   39 o   17.105   4.2731   3.6956   1.2755   2.3562   2.2149   5.5142   3.0075   14.396   5.5037   19.814   6.5380 -5.418113 8.546123 
1 1 1  -22    2   40 o   16.312   3.5803   3.3395   1.0016   4.3469   1.5944   1.6374   2.6941   19.081   4.2834   13.543   5.7381 5.538005 7.160530 
1 1 1  -22    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    3    7 o  103.273   1.5194  106.607   2.2166  101.361   4.2793  112.245   4.5988  100.641   2.1260  105.905   2.1712 -5.264015 3.038741 
1 1 1  -22    3    8 o  152.099   1.7643  232.342   3.7770  207.065   7.5755  257.476   7.5325  143.812   2.6338  160.385   2.3483 -16.57291 3.528660 
1 1 1  -22    3    9 o  182.211   2.0538  332.507   5.2921  331.155   10.525  333.874   10.644  181.840   2.8939  182.583   2.9150 -0.7428894 4.107546 
1 1 1  -22    3   10 o  167.150   2.7302   0.0000   0.0000  ?   ?   279.779   9.1269  ?   ?   167.150   2.7302      ?      ? 
1 1 1  -22    3   11 o  385.297   4.3364  1505.07   22.707  1433.27   53.265  1558.43   39.580  376.780   7.0685  393.815   5.0252 -17.03488 8.672709 
1 1 1  -22    3   12 o  220.380   3.1141  486.620   13.726  486.620   13.726  ?   ?   220.380   3.1141  ?   ?       ?      ? 
1 1 1  -22    3   13 o  103.787   1.5236  107.539   2.2259  112.933   4.7800  102.838   4.1656  106.211   2.2503  101.362   2.0548 4.848648 3.047282 
1 1 1  -22    3   14 o   99.777   1.4164   97.676   1.9566  117.931   4.6418   82.916   3.3823  108.535   2.1384   91.020   1.8580 17.51526 2.832806 
1 1 1  -22    3   15 o  133.341   1.5572  176.936   2.9196  158.543   5.3914  198.663   6.3683  125.834   2.1422  140.849   2.2607 -15.01450 3.114460 
1 1 1  -22    3   16 o   25.090   2.5439   6.3138   0.8983   7.3052   1.8801   5.4067   1.7203   26.977   3.4845   23.203   3.7071 3.774450 5.087712 
1 1 1  -22    3   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    3   18 o  139.702   1.7509  193.763   3.4256  223.353   7.6800  169.937   6.1839  149.217   2.5734  130.187   2.3750 19.03043 3.501887 
1 1 1  -22    3   19 o   40.144   1.5677   15.904   0.8774   19.851   2.0091   12.844   1.5575   44.495   2.2577   35.794   2.1757 8.701054 3.135362 
1 1 1  -22    3   20 o   19.367   3.0243   3.7696   0.8401   6.0733   1.9261   1.9876   1.4899   24.524   3.9270   14.210   4.6005 10.31363 6.048656 
1 1 1  -22    3   21 o   90.162   1.5151   81.563   1.9285   81.598   3.7294   81.525   3.9936   90.193   2.0675   90.132   2.2154 0.6127167E-01 3.030260 
1 1 1  -22    3   22 o   95.824   1.5179   90.925   2.0268  105.769   4.6633   79.513   3.5850  102.626   2.2720   89.021   2.0136 13.60484 3.035847 
1 1 1  -22    3   23 o   28.044   2.0382   7.8753   0.8010   9.6369   1.7449   6.3805   1.4807   30.929   2.8208   25.159   2.9427 5.770458 4.076322 
1 1 1  -22    3   24 o   73.714   1.5589   55.047   1.5929   50.639   3.4898   58.749   2.9307   70.931   2.4600   76.497   1.9156 -5.566467 3.117842 
1 1 1  -22    3   25 o   19.519   2.9327   4.0125   0.7916   3.3915   1.7172   4.5435   1.4684   17.868   4.7303   21.170   3.4681 -3.302202 5.865441 
1 1 1  -22    3   26 o   64.561   1.7227   42.021   1.5720   43.933   3.1642   40.133   3.1242   66.030   2.3960   63.093   2.4759 2.936508 3.445413 
1 1 1  -22    3   27 o   13.073   3.1951   1.6020   0.7132   1.6927   1.2749   1.4868   1.6189   13.038   4.2567   13.107   4.7660 -0.6884956E-01 6.390213 
1 1 1  -22    3   28 o   51.973   1.5331   27.249   1.1246   27.442   2.1750   27.043   2.3286   52.180   2.0841   51.766   2.2492 0.4143867 3.066297 
1 1 1  -22    3   29 o   53.408   1.8749   28.964   1.4154   30.035   2.8324   27.894   2.8293   54.410   2.6028   52.406   2.6994 2.003685 3.749873 
1 1 1  -22    3   30 o   61.735   1.7132   38.658   1.4933   39.186   3.0996   38.167   2.8815   62.115   2.4951   61.355   2.3482 0.7595978 3.426339 
1 1 1  -22    3   31 o   16.467   3.3875   2.2704   0.9884   5.9197   2.3286  -0.4209   1.7172   23.068   5.1753   9.8672   4.3724 13.20047 6.775018 
1 1 1  -22    3   32 f   8.8579   2.8120  -0.9985   0.7792  -2.3286   1.5882   0.2826   1.5299   7.3917   3.5689   10.324   4.3466 -2.932367 5.624065 
1 1 1  -22    3   33 o   30.402   2.4455   9.6537   1.0475   10.878   2.1535   8.4941   2.0398   32.326   3.3309   28.478   3.5814 3.848209 4.890920 
1 1 1  -22    3   34 o   53.805   1.5888   29.481   1.1966   30.815   2.6419   28.376   2.1873   54.828   2.4093   52.782   2.0720 2.046291 3.177685 
1 1 1  -22    3   35 o   10.138   3.1689  -0.2301   0.8958  -0.3809   1.8340  -0.0860   1.7510   10.054   4.4815   10.222   4.4814 -0.1677999 6.337747 
1 1 1  -22    3   36 o   20.171   4.1205   5.0068   1.2549   5.8368   2.4975   4.1687   2.5221   21.888   5.6634   18.455   5.9867 3.433508 8.241017 
1 1 1  -22    3   37 o   13.284   3.3717   1.4135   0.8054  -0.0246   1.2780   3.8646   2.1780   8.8137   3.8465   17.755   5.5389 -8.941244 6.743498 
1 1 1  -22    3   38 o   34.140   2.8473   12.973   1.3117   13.099   2.2610   12.798   3.1242   34.949   3.2347   33.331   4.6867 1.618759 5.694586 
1 1 1  -22    3   39 o   32.267   3.0041   11.962   1.1143   12.116   1.7050   11.671   3.2164   33.974   2.5092   30.561   5.4591 3.413054 6.008163 
1 1 1  -22    3   40 f   10.070   3.3788  -0.8275   0.8501  -1.7603   1.1674   1.6712   3.1273   6.1582   2.9927   13.982   6.0587 -7.823499 6.757546 
1 1 1  -22    4    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    4    7 o   33.526   2.0768   11.313   0.9769   13.001   1.9599   9.6369   1.9476   36.034   2.7195   31.018   3.1395 5.016434 4.153622 
1 1 1  -22    4    8 o  173.486   2.5056   0.0000   0.0000  ?   ?   301.305   8.6938  ?   ?   173.486   2.5056      ?      ? 
1 1 1  -22    4    9 o  172.340   2.0901  297.791   5.0636  292.476   10.743  302.530   9.5785  170.866   3.1436  173.814   2.7554 -2.948334 4.180260 
1 1 1  -22    4   10 o  102.758   1.7434  104.322   2.4064  113.274   6.0549   98.418   3.9936  106.349   2.8467   99.168   2.0136 7.181305 3.486856 
1 1 1  -22    4   11 o  153.139   2.1354  231.097   4.0709  248.313   11.714  221.927   6.2392  157.368   3.7217  148.909   2.0950 8.459457 4.270822 
1 1 1  -22    4   12 o  236.332   2.4502  554.112   8.0823  624.224   18.380  499.083   14.426  249.500   3.6833  223.164   3.2322 26.33588 4.900383 
1 1 1  -22    4   13 o  217.200   2.2556  469.125   6.8762  531.836   15.197  417.303   12.558  230.336   3.2989  204.064   3.0771 26.27168 4.511217 
1 1 1  -22    4   14 o  114.555   1.5196  130.596   2.4464  144.454   5.3514  118.926   4.5066  120.115   2.2276  108.995   2.0674 11.11963 3.039127 
1 1 1  -22    4   15 o   90.002   1.5816   80.398   1.9885   89.275   4.4943   73.353   3.5666   94.411   2.3802   85.594   2.0834 8.816269 3.163232 
1 1 1  -22    4   16 o  155.034   1.8971  240.787   4.1561  246.156   8.5555  235.714   8.0824  156.708   2.7298  153.361   2.6351 3.347351 3.794128 
1 1 1  -22    4   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    4   18 o   61.108   1.3776   37.427   1.1891   36.744   2.4299   38.080   2.3286   60.559   2.0063   61.657   1.8883 -1.098137 2.755171 
1 1 1  -22    4   19 o  102.016   1.3990  104.166   2.0044  106.119   4.3254  102.479   3.7355  102.893   2.1019  101.140   1.8467 1.752998 2.797921 
1 1 1  -22    4   20 o   44.070   1.4853   19.107   0.9092   24.760   2.1105   14.829   1.5974   49.687   2.1238   38.454   2.0771 11.23292 2.970641 
1 1 1  -22    4   21 o   84.429   1.5513   70.406   1.8222   83.432   4.2301   60.549   3.2010   91.163   2.3201   77.694   2.0600 13.46970 3.102661 
1 1 1  -22    4   22 o   95.494   1.4392   90.703   1.9280   76.864   3.5236  107.425   4.2578   87.524   2.0129  103.463   2.0576 -15.93867 2.878492 
1 1 1  -22    4   23 o   12.511   2.5117   1.1314   0.5730  -0.5622   1.0138   3.3331   1.3179   7.2238   3.2709   17.799   3.8126 -10.57489 5.023431 
1 1 1  -22    4   24 f   23.518   2.0889   5.5735   0.6910   5.7508   1.4838   5.4190   1.2933   23.855   3.1099   23.181   2.7896 0.6747379 4.177761 
1 1 1  -22    4   25 o   76.776   1.5478   58.878   1.6656   64.487   3.6956   54.276   3.0321   80.059   2.3080   73.493   2.0628 6.566544 3.095535 
1 1 1  -22    4   26 o   59.066   1.5216   35.255   1.2608   29.586   2.4852   41.091   2.5590   54.201   2.2926   63.930   2.0014 -9.728245 3.043292 
1 1 1  -22    4   27 o   78.232   1.5886   61.676   1.7550   66.764   3.5789   56.780   3.4437   81.411   2.1980   75.053   2.2942 6.357986 3.177193 
1 1 1  -22    4   28 o   56.840   1.5857   32.746   1.2626   34.640   2.3931   30.631   2.6726   58.632   2.0408   55.048   2.4275 3.583675 3.171386 
1 1 1  -22    4   29 o   36.887   1.9639   13.824   1.0237   14.592   2.1074   13.099   1.9907   37.881   2.7816   35.893   2.7731 1.988373 3.927736 
1 1 1  -22    4   30 o   39.621   1.7505   15.903   0.9782   17.664   2.0613   14.312   1.8616   41.704   2.4714   37.538   2.4797 4.166286 3.500936 
1 1 1  -22    4   31 o   82.390   1.6815   67.700   1.9136   79.872   4.5619   58.906   3.2963   88.537   2.5763   76.243   2.1617 12.29340 3.363034 
1 1 1  -22    4   32 o   46.345   1.6682   21.673   1.0827   19.360   1.9569   24.539   2.4238   43.642   2.2420   49.049   2.4708 -5.407078 3.336350 
1 1 1  -22    4   33 o   26.087   2.3018   7.0337   0.8445   6.0856   1.5698   8.1377   1.8278   24.198   3.2436   27.975   3.2669 -3.776386 4.603668 
1 1 1  -22    4   34 o   58.149   1.9264   34.783   1.5752   36.925   3.4099   32.944   2.9276   59.718   2.8550   56.580   2.5872 3.137791 3.852868 
1 1 1  -22    4   35 o   21.084   3.8318   5.2395   1.2046   3.1519   2.3378   7.4588   2.4852   16.681   5.7597   25.487   5.0552 -8.805456 7.663527 
1 1 1  -22    4   36 f   35.376   2.3840   13.241   1.1653   12.721   2.0552   13.922   2.6911   34.827   2.9506   35.926   3.7453 -1.099564 4.767910 
1 1 1  -22    4   37 o   45.479   2.2846   21.817   1.4120   20.613   2.3992   23.538   3.4314   44.392   2.7023   46.566   3.6845 -2.173637 4.569205 
1 1 1  -22    4   38 o   28.131   3.2016   9.2486   1.0201   9.6584   1.5544   8.4664   2.9676   30.404   2.5563   25.858   5.8709 4.545656 6.403300 
1 1 1  -22    4   39 o   48.542   1.9069   24.518   1.2338   22.862   2.0275   27.092   3.1519   46.956   2.1589   50.128   3.1438 -3.171253 3.813758 
1 1 1  -22    4   40 o   16.839   3.6087   3.6338   1.0336   4.7339   1.6497   1.7879   2.7679   19.917   4.2649   13.760   5.8224 6.157066 7.217303 
1 1 1  -22    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    5    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    5    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    5    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    5    6 o  121.321   1.5531  146.613   2.6459  157.449   5.7907  137.497   4.8722  125.424   2.3084  117.218   2.0783 8.206688 3.106140 
1 1 1  -22    5    7 o  130.731   2.1666   0.0000   0.0000  ?   ?   171.043   5.6648  ?   ?   130.731   2.1666      ?      ? 
1 1 1  -22    5    8 o   71.547   1.4665   51.200   1.4829   48.568   2.8969   53.960   3.0382   69.664   2.0792   73.429   2.0688 -3.765121 2.933075 
1 1 1  -22    5    9 o  130.778   1.6647  171.198   3.0788  173.015   6.1931  169.402   6.1225  131.468   2.3554  130.088   2.3532 1.379700 3.329477 
1 1 1  -22    5   10 o   49.830   1.6814   23.810   1.0504   28.696   3.0904   21.295   1.5913   53.526   2.8869   46.134   1.7247 7.392315 3.362794 
1 1 1  -22    5   11 o  152.287   2.3209  232.760   4.8425  229.930   11.280  234.888   8.4849  151.429   3.7246  153.145   2.7702 -1.716736 4.641872 
1 1 1  -22    5   12 o  238.682   2.4337  567.540   8.1655  634.497   17.842  511.039   15.056  251.564   3.5463  225.801   3.3339 25.76253 4.867305 
1 1 1  -22    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    5   14 o   37.246   1.7863   13.780   0.9293   15.182   2.0982   12.666   1.6681   38.928   2.6950   35.564   2.3452 3.363548 3.572515 
1 1 1  -22    5   15 o   23.226   2.2510   5.3141   0.7267   6.4481   1.6957   4.4636   1.2718   25.353   3.3443   21.100   3.0138 4.252733 4.501934 
1 1 1  -22    5   16 o  144.499   2.4693  209.218   7.1363  209.218   7.1363  ?   ?   144.499   2.4693  ?   ?       ?      ? 
1 1 1  -22    5   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    5   18 o  100.689   1.4775  101.636   2.1008  109.852   4.2670   93.668   4.1380  104.704   2.0377   96.674   2.1402 8.029678 2.955051 
1 1 1  -22    5   19 o   58.125   1.3718   33.511   1.1152   38.139   2.5160   29.826   2.0029   61.687   2.0393   54.563   1.8354 7.123566 2.743658 
1 1 1  -22    5   20 o   61.657   1.8410   0.0000   0.0000  ?   ?    38.102   2.2702  ?   ?    61.657   1.8410      ?      ? 
1 1 1  -22    5   21 o   54.537   1.3828   29.556   1.0564   26.364   1.9108   33.503   2.3624   51.280   1.8631   57.793   2.0438 -6.512928 2.765530 
1 1 1  -22    5   22 o   51.907   1.5214   27.321   1.1005   30.923   2.1197   23.433   2.2886   55.522   1.9089   48.293   2.3696 7.229595 3.042784 
1 1 1  -22    5   23 o   12.356   3.0347   0.7801   0.7143  -0.7127   1.1950   2.9983   1.7756   7.7643   3.5282   16.947   4.9385 -9.182540 6.069381 
1 1 1  -22    5   24 o   14.184   3.4047   1.9154   0.8154   2.1074   1.4991   1.6865   1.7879   14.459   4.6081   13.910   5.0134 0.5493402 6.809463 
1 1 1  -22    5   25 o   71.148   1.5934   50.935   1.5985   50.510   3.3362   51.327   3.0689   70.843   2.3546   71.452   2.1475 -0.6090927 3.186879 
1 1 1  -22    5   26 o   68.957   1.3932   47.411   1.3409   52.073   3.0351   43.721   2.4023   71.943   2.1094   65.972   1.8207 5.970970 2.786493 
1 1 1  -22    5   27 o   22.951   2.7851   5.9350   0.8263   2.7648   1.7080   8.9057   1.6005   16.225   4.8740   29.677   2.6966 -13.45179 5.570265 
1 1 1  -22    5   28 f   28.070   2.2677   8.0553   0.8959   7.3943   1.8278   8.6907   1.7572   26.905   3.3968   29.235   3.0052 -2.330139 4.535371 
1 1 1  -22    5   29 o   21.838   2.9597   4.9091   0.8812   7.7291   2.1012   2.8723   1.5176   27.357   3.8404   16.320   4.5046 11.03685 5.919489 
1 1 1  -22    5   30 o   59.476   1.6221   35.816   1.3627   34.213   2.6235   37.549   2.8355   58.105   2.2575   60.846   2.3300 -2.740982 3.244286 
1 1 1  -22    5   31 o   30.303   2.7954   9.8898   1.1250   12.577   2.2303   7.1547   2.2702   34.955   3.1902   25.651   4.5912 9.304295 5.590744 
1 1 1  -22    5   32 o   49.612   1.6495   25.061   1.1555   23.028   2.2702   27.169   2.3531   47.541   2.3876   51.682   2.2765 -4.141502 3.299012 
1 1 1  -22    5   33 o   11.066   3.3943  -0.0599   0.9951  -0.7158   1.9630   0.6144   2.0183   10.115   4.5672   12.018   5.0225 -1.903234 6.788630 
1 1 1  -22    5   34 o   18.069   3.4386   3.4530   1.0695   0.4393   2.0736   6.6632   2.2088   11.792   5.0167   24.346   4.7041 -12.55341 6.877228 
1 1 1  -22    5   35 o   11.775   3.4041   0.7900   0.7813   0.2058   1.1674   1.9722   2.3624   8.9676   3.7872   14.583   5.6577 -5.614965 6.808275 
1 1 1  -22    5   36 o   33.537   2.4430   12.160   1.1045   13.062   1.9415   10.970   2.5620   35.393   2.7428   31.681   4.0435 3.711264 4.885969 
1 1 1  -22    5   37 o   16.478   3.9416   3.0550   1.2127   4.4175   1.9784   0.8970   3.1334   19.139   5.0820   13.817   6.0265 5.322107 7.883245 
1 1 1  -22    5   38 o   35.199   2.6261   13.998   1.1600   15.652   1.9200   11.474   2.9307   38.760   2.4768   31.638   4.6315 7.121708 5.252189 
1 1 1  -22    5   39 o   10.642   3.4509  -0.4169   0.9939  -1.2257   1.5114   1.1366   2.9030   7.8898   3.7077   13.395   5.8214 -5.504826 6.901828 
1 1 1  -22    5   40 o   24.457   3.6619   7.2237   1.1748   5.1425   1.9046   10.574   3.0659   20.365   4.7574   28.548   5.5683 -8.182480 7.323861 
1 1 1  -22    6    1 o  106.822   2.1890  114.645   3.2793  109.053   6.9581  119.630   6.2024  104.338   3.3344  109.307   2.8371 -4.968941 4.378088 
1 1 1  -22    6    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    6    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    6    4 f  120.284   2.2913  145.073   3.8298  146.325   6.9335  143.527   8.5555  120.887   2.8678  119.682   3.5743 1.204506 4.582519 
1 1 1  -22    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    6    6 o   98.121   1.9959   0.0000   0.0000  ?   ?    96.341   3.9168  ?   ?    98.121   1.9959      ?      ? 
1 1 1  -22    6    7 o  296.445   3.9607   0.0000   0.0000  ?   ?   881.209   23.482  ?   ?   296.445   3.9607      ?      ? 
1 1 1  -22    6    8 o   22.503   3.0272   5.5651   0.9343   8.7982   1.8309   2.1965   1.9077   29.636   3.0890   15.370   5.2071 14.26594 6.054422 
1 1 1  -22    6    9 o   61.532   1.4144   37.734   1.2226   40.228   2.6665   35.623   2.2579   63.399   2.1029   59.665   1.8922 3.734245 2.828894 
1 1 1  -22    6   10 o  127.301   1.7709  152.763   2.6603  191.133   8.6600  135.749   3.8400  138.121   3.1349  116.481   1.6483 21.64010 3.541857 
1 1 1  -22    6   11 o   43.846   2.1011   19.526   0.9900   18.622   3.3577   19.903   1.4039   43.089   3.8963   44.602   1.5738 -1.513626 4.202104 
1 1 1  -22    6   12 o  259.829   2.5615  675.585   9.3913  744.330   19.685  612.870   17.959  272.444   3.6127  247.214   3.6323 25.23055 5.123001 
1 1 1  -22    6   13 o  271.933   2.6364  739.274   10.106  817.099   21.519  670.359   19.056  285.369   3.7704  258.497   3.6858 26.87204 5.272725 
1 1 1  -22    6   14 o  182.347   3.0106  333.302   10.979  333.302   10.979  ?   ?   182.347   3.0106  ?   ?       ?      ? 
1 1 1  -22    6   15 o  168.561   1.8827  284.409   4.4836  299.243   9.2866  270.560   8.6692  172.803   2.6871  164.319   2.6379 8.484085 3.765488 
1 1 1  -22    6   16 o   81.017   2.7472   0.0000   0.0000  ?   ?    65.808   4.4513  ?   ?    81.017   2.7472      ?      ? 
1 1 1  -22    6   17 o  169.277   1.8866  287.069   4.4997  280.311   8.5156  294.641   9.5416  167.190   2.5467  171.364   2.7840 -4.173691 3.773111 
1 1 1  -22    6   18 o   63.858   1.3740   40.866   1.2353   40.673   2.6081   41.039   2.3470   63.709   2.0469   64.008   1.8334 -0.2988663 2.747922 
1 1 1  -22    6   19 o   92.544   1.4473   85.496   1.8844   99.487   4.0305   73.212   3.5389   99.628   2.0228   85.461   2.0705 14.16743 2.894573 
1 1 1  -22    6   20 o   57.584   1.4805   32.892   1.1934   38.658   2.6819   28.269   2.1504   62.076   2.1601   53.093   2.0251 8.982662 2.960967 
1 1 1  -22    6   21 o   40.188   1.6672   16.204   0.9467   16.804   1.9569   15.643   1.8340   40.905   2.3920   39.471   2.3232 1.433887 3.334471 
1 1 1  -22    6   22 o   44.680   1.7668   20.343   1.0898   17.593   2.3562   22.708   2.0275   41.801   2.8184   47.559   2.1316 -5.758892 3.533695 
1 1 1  -22    6   23 o   24.891   2.6916   6.8856   0.8168   4.4175   1.9354   8.6876   1.4131   20.390   4.8166   29.392   2.4039 -9.001934 5.383198 
1 1 1  -22    6   24 o   34.803   1.9210   12.413   0.9133   10.749   2.0367   13.766   1.6558   32.607   3.1231   36.998   2.2377 -4.390797 3.842031 
1 1 1  -22    6   25 o   67.002   1.6027   44.843   1.5069   49.954   3.3300   40.618   2.7525   70.447   2.3635   63.557   2.1654 6.889690 3.205481 
1 1 1  -22    6   26 o   61.752   1.4680   37.500   1.2557   30.213   2.1719   47.487   2.9768   54.817   1.9811   68.686   2.1669 -13.86969 2.936006 
1 1 1  -22    6   27 o   78.502   1.4930   61.934   1.6539   65.498   3.4836   58.712   3.1488   80.635   2.1601   76.369   2.0616 4.266533 2.986007 
1 1 1  -22    6   28 o   29.280   2.5854   8.8972   1.0507   7.2683   2.1565   10.445   2.0490   26.550   4.0613   32.010   3.2006 -5.460686 5.170873 
1 1 1  -22    6   29 o   36.053   1.9942   13.347   0.9821   14.064   1.7418   12.420   2.2518   37.272   2.3366   34.833   3.2322 2.438999 3.988380 
1 1 1  -22    6   30 o   18.422   3.7897   3.6913   1.0544   2.7187   1.9507   4.8353   2.2948   16.054   5.2655   20.791   5.4517 -4.737160 7.579336 
1 1 1  -22    6   31 o   77.955   1.4713   61.538   1.6219   61.578   3.2686   61.498   3.2195   77.973   2.0960   77.937   2.0654 0.3628540E-01 2.942646 
1 1 1  -22    6   32 o   14.513   3.4595   1.8112   0.9347   3.8400   2.0091   0.0461   1.7480   18.472   5.2120   10.553   4.5507 7.919138 6.919065 
1 1 1  -22    6   33 o   39.471   2.2683   16.186   1.2627   14.423   2.4422   18.073   2.6143   37.213   3.2815   41.729   3.1324 -4.516785 4.536513 
1 1 1  -22    6   34 o   57.686   1.6393   34.054   1.3333   38.225   2.7587   30.152   2.5805   61.139   2.2560   54.233   2.3790 6.905987 3.278651 
1 1 1  -22    6   35 o   41.552   1.9283   17.651   1.1204   21.387   2.5283   14.678   2.0122   45.422   2.7831   37.682   2.6699 7.739998 3.856664 
1 1 1  -22    6   36 o   38.881   2.2651   16.220   1.2150   12.359   2.4330   20.072   2.4269   33.919   3.5865   43.844   2.7676 -9.925159 4.530225 
1 1 1  -22    6   37 o   41.172   1.8873   17.887   1.0834   20.269   2.1012   15.351   2.2364   44.216   2.3761   38.127   2.9328 6.088768 3.774580 
1 1 1  -22    6   38 o   10.336   3.2282   0.0589   0.8387  -0.3656   1.3302   0.7834   2.2702   8.4155   3.7820   12.256   5.2327 -3.840852 6.456343 
1 1 1  -22    6   39 o   29.959   2.9393   9.8781   1.2074   7.0902   2.0429   13.907   2.9522   25.023   4.0820   34.895   4.2302 -9.871622 5.878537 
1 1 1  -22    7    1 o  210.913   3.3791  445.676   14.254  445.676   14.254  ?   ?   210.913   3.3791  ?   ?       ?      ? 
1 1 1  -22    7    2 o   33.441   2.1730   11.392   0.9784   16.583   2.1012   6.8690   1.8309   40.700   2.5814   26.183   3.4964 14.51700 4.346085 
1 1 1  -22    7    3 o  243.542   3.7104   0.0000   0.0000  ?   ?   594.456   18.073  ?   ?   243.542   3.7104      ?      ? 
1 1 1  -22    7    4 o   27.924   2.0742   8.0115   0.7790   9.1300   1.3916   6.5894   1.7695   30.203   2.3038   25.645   3.4500 4.557909 4.148468 
1 1 1  -22    7    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    7    6 o  229.543   3.5064  528.030   16.097  528.030   16.097  ?   ?   229.543   3.5064  ?   ?       ?      ? 
1 1 1  -22    7    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    7    9 o   14.432   3.4745   1.8847   0.8601   1.3210   1.7019   2.4607   1.7388   13.116   4.8708   15.747   4.9562 -2.631319 6.948955 
1 1 1  -22    7   10 o   19.785   3.2367   4.1933   0.8570   2.8232   2.2886   5.0135   1.3701   17.200   5.7034   22.370   3.0623 -5.170385 6.473487 
1 1 1  -22    7   11 o  137.888   2.0272  179.744   3.3233  223.681   10.687  159.916   4.8230  149.365   3.5776  126.411   1.9077 22.95403 4.054473 
1 1 1  -22    7   12 o   77.685   1.3920   57.931   1.4670   77.657   3.7601   45.312   2.4054   88.079   2.1345   67.290   1.7873 20.78842 2.784002 
1 1 1  -22    7   13 o   32.576   1.6043   10.247   0.7134   13.520   1.7910   8.0794   1.1858   36.743   2.4372   28.409   2.0870 8.333538 3.208659 
1 1 1  -22    7   14 o  128.669   1.6228  159.906   2.8350  205.206   7.2161  130.594   4.6694  143.126   2.5209  114.212   2.0442 28.91351 3.245561 
1 1 1  -22    7   15 o   27.090   2.0310   7.5955   0.7436   5.4129   1.5544   9.5969   1.4254   23.226   3.3463   30.954   2.3025 -7.727953 4.061927 
1 1 1  -22    7   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    7   17 f   67.173   1.4755   45.188   1.4009   47.475   2.8662   43.002   2.7402   68.834   2.0819   65.511   2.0914 3.323402 2.951019 
1 1 1  -22    7   18 f   27.742   1.9788   7.7016   0.7710   9.1914   1.6466   6.3898   1.4500   30.260   2.7207   25.225   2.8741 5.035391 3.957640 
1 1 1  -22    7   19 o   82.578   1.3776   68.487   1.6037   72.539   3.1457   64.272   3.2717   85.084   1.8486   80.072   2.0430 5.012650 2.755185 
1 1 1  -22    7   20 o   44.054   1.4357   19.338   0.8851   20.969   1.9753   18.014   1.6036   45.717   2.1603   42.390   1.8915 3.327595 2.871360 
1 1 1  -22    7   21 o   45.974   1.5349   19.639   0.9218   29.359   2.6296   14.392   1.4193   54.061   2.4321   37.886   1.8731 16.17505 3.069760 
1 1 1  -22    7   22 o   78.711   1.4683   62.196   1.6343   63.028   3.2594   61.360   3.2778   79.242   2.0566   78.181   2.0963 1.061325 2.936691 
1 1 1  -22    7   23 o   68.704   1.3811   46.686   1.3239   58.015   3.0167   37.826   2.3593   76.018   1.9842   61.389   1.9216 14.62868 2.762164 
1 1 1  -22    7   24 o   88.833   1.5684   79.326   1.9681   73.587   3.8461   85.340   4.0305   85.537   2.2482   92.129   2.1874 -6.592224 3.136748 
1 1 1  -22    7   25 o   81.123   1.5969   66.223   1.8314   65.624   3.7079   66.807   3.6188   80.752   2.2959   81.493   2.2203 -0.7411194 3.193866 
1 1 1  -22    7   26 o   18.191   3.1647   3.5002   0.7939   3.8062   1.8432   3.2686   1.3947   18.843   4.8605   17.538   4.0541 1.304373 6.329354 
1 1 1  -22    7   27 o   47.516   1.6886   22.571   1.1181   29.126   2.4883   17.222   2.0306   53.735   2.3154   41.297   2.4585 12.43804 3.377158 
1 1 1  -22    7   28 o   27.632   2.3658   7.6372   0.9070   9.8458   2.1258   5.9935   1.5821   31.030   3.4254   24.235   3.2641 6.795305 4.731580 
1 1 1  -22    7   29 o   52.819   1.8179   28.323   1.3576   28.299   2.7464   28.345   2.6849   52.788   2.6013   52.850   2.5401 -0.6177139E-01 3.635814 
1 1 1  -22    7   30 o   35.335   1.8090   12.710   0.9039   12.718   1.8217   12.703   1.7940   35.341   2.5773   35.329   2.5391 0.1200485E-01 3.617924 
1 1 1  -22    7   31 o   11.889   3.1591   0.9892   0.7649   1.9692   1.5299   0.0092   1.5299   13.877   4.6630   9.9011   4.2633 3.976125 6.318178 
1 1 1  -22    7   32 o   49.904   1.8932   25.683   1.3218   22.681   2.7341   28.493   2.5590   46.953   2.9115   52.855   2.4207 -5.902229 3.786398 
1 1 1  -22    7   33 o   24.504   2.6956   6.3398   0.9326   5.8122   1.7971   6.9089   1.9384   23.439   3.8337   25.570   3.7904 -2.131535 5.391130 
1 1 1  -22    7   34 o   9.1378   2.7899  -1.1426   0.6892   1.5268   1.7510  -2.8754   1.1366   12.967   4.9122   5.3085   2.6467 7.658701 5.579815 
1 1 1  -22    7   35 o   57.497   1.9280   33.783   1.5311   37.988   3.6127   30.689   2.6573   60.361   2.9926   54.634   2.4319 5.727116 3.856099 
1 1 1  -22    7   36 o   14.639   3.9346   2.0655   1.1453   3.4314   2.5129   0.9216   2.1043   16.953   5.9601   12.325   5.1383 4.627897 7.869215 
1 1 1  -22    7   37 o   23.931   2.9797   6.5846   0.9321   7.1915   1.6312   5.7754   2.1750   25.973   3.1402   21.888   5.0649 4.085571 5.959338 
1 1 1  -22    7   38 o   18.277   3.2944   4.0274   0.8655   4.7032   1.5759   3.2041   1.9200   20.316   4.0217   16.239   5.2190 4.076694 6.588748 
1 1 1  -22    7   39 o   26.260   2.5019   7.6616   0.8929   8.2483   1.5974   6.9181   2.0244   27.820   2.8711   24.700   4.0981 3.120077 5.003767 
1 1 1  -22    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    8    2 o  158.311   2.5935  250.912   8.2114  250.912   8.2114  ?   ?   158.311   2.5935  ?   ?       ?      ? 
1 1 1  -22    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    8    4 o  200.626   2.2349  402.642   6.3295  387.118   12.119  419.613   13.250  196.592   3.0823  204.660   3.2370 -8.067719 4.469718 
1 1 1  -22    8    5 o   84.894   1.3298   69.219   1.5344   93.171   3.9107   53.754   2.5252   96.490   2.0265   73.298   1.7225 23.19224 2.659639 
1 1 1  -22    8    6 o   92.166   1.4245   85.065   1.8547   90.025   3.7202   80.133   3.6987   94.849   1.9611   89.483   2.0667 5.365944 2.849079 
1 1 1  -22    8    7 o  163.040   2.8310  266.213   9.2314  266.213   9.2314  ?   ?   163.040   2.8310  ?   ?       ?      ? 
1 1 1  -22    8    8 o   89.705   2.0753   80.535   3.7233   80.535   3.7233  ?   ?    89.705   2.0753  ?   ?       ?      ? 
1 1 1  -22    8    9 o  158.642   2.9414   0.0000   0.0000  ?   ?   252.091   9.3327  ?   ?   158.642   2.9414      ?      ? 
1 1 1  -22    8   10 o  130.589   2.1945  157.891   3.4961  215.700   11.090  131.276   5.1057  146.659   3.7808  114.519   2.2292 32.14017 4.389077 
1 1 1  -22    8   11 o   79.898   1.6642   58.601   1.5433   79.792   5.2593   49.800   2.1842   89.245   2.9465   70.551   1.5479 18.69323 3.328399 
1 1 1  -22    8   12 o  197.238   2.1268  384.432   5.8577  462.836   13.348  323.116   10.439  214.897   3.1056  179.579   2.9064 35.31786 4.253505 
1 1 1  -22    8   13 o   94.439   1.4992   88.567   1.9811   98.129   4.4421   80.870   3.5758   98.996   2.2436   89.882   1.9892 9.113762 2.998400 
1 1 1  -22    8   14 o  112.351   1.6506  121.388   2.5262  166.155   6.3898   92.117   4.1779  128.789   2.4807   95.913   2.1780 32.87574 3.301135 
1 1 1  -22    8   15 o  136.643   1.9782  187.367   3.8141  204.684   7.7199  170.456   7.5387  142.901   2.7011  130.385   2.8909 12.51660 3.956478 
1 1 1  -22    8   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    8   17 o  156.768   2.6082  246.552   8.1777  246.552   8.1777  ?   ?   156.768   2.6082  ?   ?       ?      ? 
1 1 1  -22    8   18 o   95.737   1.5490   91.951   2.0870   93.060   3.9659   90.719   4.4052   96.360   2.0579   95.113   2.3158 1.247780 3.098028 
1 1 1  -22    8   19 o   43.449   1.7495   18.943   1.0724   19.148   2.2426   18.755   2.0552   43.669   2.5677   43.230   2.3770 0.4380531 3.499027 
1 1 1  -22    8   20 o   76.112   1.4975   58.232   1.6060   60.930   3.1181   55.367   3.3116   77.946   2.0001   74.277   2.2292 3.669373 2.995008 
1 1 1  -22    8   21 o   46.698   1.6355   21.734   1.0723   25.639   2.3501   18.457   1.9722   50.526   2.3256   42.871   2.3002 7.655251 3.270993 
1 1 1  -22    8   22 o   13.807   3.0674   1.8490   0.6759   2.6634   1.5022   1.1827   1.2288   15.956   4.5083   11.658   4.1608 4.297961 6.134874 
1 1 1  -22    8   23 o  131.414   1.7770  173.818   3.3023  171.159   6.5741  176.502   6.6355  130.402   2.5207  132.426   2.5054 -2.024628 3.553984 
1 1 1  -22    8   24 o   64.740   1.3316   42.200   1.1931   41.079   2.6849   43.097   2.1473   63.932   2.0998   65.548   1.6380 -1.616058 2.663130 
1 1 1  -22    8   25 o   44.175   1.6260   19.740   1.0087   21.741   1.9753   17.652   2.0613   46.496   2.1242   41.855   2.4624 4.640240 3.252021 
1 1 1  -22    8   26 o   13.660   3.5666   1.5188   0.9223   2.0644   1.8616   0.9830   1.8278   14.770   5.1359   12.550   4.9504 2.220430 7.133288 
1 1 1  -22    8   27 o   27.818   2.2502   7.7037   0.8091   8.5770   2.2057   7.1977   1.2780   28.935   3.8115   26.700   2.3932 2.234837 4.500495 
1 1 1  -22    8   28 o   83.847   1.5952   70.814   1.8864   78.634   3.9813   63.772   3.5850   88.234   2.2561   79.459   2.2559 8.774658 3.190456 
1 1 1  -22    8   29 o   24.789   2.8522   6.5965   0.9424   5.4098   2.0367   7.6186   1.7541   22.304   4.7116   27.274   3.2157 -4.969666 5.704391 
1 1 1  -22    8   30 o   25.575   2.5887   7.1005   0.8592   8.6692   1.5913   5.2593   1.8678   29.142   2.7303   22.008   4.3990 7.133915 5.177384 
1 1 1  -22    8   31 o   25.160   2.7959   6.7792   0.9480   4.9306   1.8309   8.7644   1.9661   21.218   4.4562   29.103   3.3778 -7.884930 5.591736 
1 1 1  -22    8   32 f   30.817   1.9383   9.7460   0.8440   9.1976   1.6742   10.303   1.7019   29.926   2.7973   31.707   2.6838 -1.781284 3.876528 
1 1 1  -22    8   33 o   8.7045   2.7742  -0.5901   0.6780   0.1935   1.7080  -1.1059   1.1244   10.587   4.5300   6.8217   3.2037 3.765592 5.548392 
1 1 1  -22    8   34 o   49.085   1.9738   24.953   1.3688   25.448   2.8262   24.487   2.6542   49.520   2.8537   48.651   2.7278 0.8680458 3.947675 
1 1 1  -22    8   35 o   14.108   3.8363   1.4578   1.0727  -0.0430   1.7756   3.7478   2.7095   10.337   4.5225   17.878   6.1980 -7.540926 7.672612 
1 1 1  -22    8   36 o   52.771   1.9897   28.939   1.3073   28.410   2.0275   29.900   3.6803   52.727   1.9227   52.815   3.4841 -0.8854675E-01 3.979364 
1 1 1  -22    8   37 o   8.3921   2.8264  -0.9988   0.6988  -0.3072   0.9431  -2.9768   2.6972   7.1074   3.1896   9.6769   4.6670 -2.569529 5.652818 
1 1 1  -22    8   38 f   21.023   3.8710   5.0325   1.0305   3.5267   1.5268   8.1592   3.1703   17.298   4.4012   24.747   6.3694 -7.448036 7.742023 
1 1 1  -22    8   39 o   31.305   2.2894   10.493   0.9884   9.5631   1.7142   11.760   2.3347   29.954   2.8613   32.656   3.5747 -2.701582 4.578867 
1 1 1  -22    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    9    2 o  149.596   2.5228   0.0000   0.0000  ?   ?   224.041   7.5479  ?   ?   149.596   2.5228      ?      ? 
1 1 1  -22    9    3 o  154.746   2.4765  239.723   7.6646  239.723   7.6646  ?   ?   154.746   2.4765  ?   ?       ?      ? 
1 1 1  -22    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    9    5 f   86.631   2.0620   75.107   3.5727   75.107   3.5727  ?   ?    86.631   2.0620  ?   ?       ?      ? 
1 1 1  -22    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    9    7 o   33.033   1.9496   10.948   0.9067   9.5601   1.7818   12.386   1.8463   30.895   2.8836   35.171   2.6247 -4.276196 3.899203 
1 1 1  -22    9    8 o   48.270   1.6003   23.324   1.0920   24.260   2.2026   22.404   2.1658   49.230   2.2371   47.309   2.2889 1.921196 3.200570 
1 1 1  -22    9    9 o   81.568   1.8741   64.370   1.8323   73.648   5.6863   59.959   2.7034   85.726   3.3165   77.410   1.7461 8.315765 3.748116 
1 1 1  -22    9   10 o  183.304   2.5250  332.784   6.3855  369.116   15.093  306.140   11.068  191.819   3.9341  174.789   3.1662 17.03061 5.049961 
1 1 1  -22    9   11 o  228.848   3.2479  515.466   10.070  590.880   25.200  465.269   16.773  242.357   5.1989  215.340   3.8946 27.01680 6.495827 
1 1 1  -22    9   12 f   27.829   2.1169   7.7552   0.8325   8.0701   1.7172   7.4588   1.6159   28.376   3.0258   27.282   2.9615 1.094671 4.233894 
1 1 1  -22    9   13 o   48.282   1.3912   22.420   0.9158   32.228   2.2886   15.876   1.5268   56.739   2.0168   39.825   1.9169 16.91386 2.782422 
1 1 1  -22    9   14 o   54.448   1.8133   27.556   1.2677   39.162   3.7202   21.556   1.9231   62.498   2.9763   46.399   2.0723 16.09837 3.626656 
1 1 1  -22    9   15 o  119.866   2.1708  131.932   3.3259  198.718   9.9410   98.353   4.9981  140.667   3.5335   99.065   2.5227 41.60166 4.341608 
1 1 1  -22    9   16 o   90.793   1.7416   79.681   2.1500  103.170   5.4559   64.404   3.5482  101.417   2.6898   80.169   2.2129 21.24786 3.483126 
1 1 1  -22    9   17 f  100.920   1.6779  101.110   2.3721  117.025   5.3084   88.252   4.2885  108.018   2.4572   93.823   2.2854 14.19550 3.355738 
1 1 1  -22    9   18 o   11.876   2.8834   0.9748   0.6408  -0.1751   1.1581   2.3992   1.4346   8.4939   3.6839   15.258   4.4367 -6.764328 5.766774 
1 1 1  -22    9   19 o   15.413   2.9624   2.4550   0.6957   1.4285   1.4070   3.4591   1.3763   12.665   4.4590   18.160   3.9014 -5.494839 5.924845 
1 1 1  -22    9   20 f   45.713   1.5249   20.401   0.9367   24.137   2.4084   18.023   1.5329   49.022   2.4565   42.404   1.8075 6.618084 3.049855 
1 1 1  -22    9   21 o   62.608   1.5121   38.853   1.3237   47.250   2.9860   32.167   2.3777   68.604   2.1762   56.612   2.1000 11.99184 3.024249 
1 1 1  -22    9   22 o   24.548   2.7235   6.5595   0.8591   3.8646   1.7818   9.0685   1.6589   19.089   4.6935   30.008   2.7641 -10.91838 5.446971 
1 1 1  -22    9   23 o   92.491   1.4495   85.213   1.8818   98.872   4.1533   73.897   3.4406   99.203   2.0934   85.779   2.0055 13.42336 2.899014 
1 1 1  -22    9   24 o   91.126   1.6411   83.932   2.1005   75.992   4.3162   91.460   4.0919   86.867   2.4843   95.384   2.1450 -8.516487 3.282195 
1 1 1  -22    9   25 o   50.819   1.7148   25.915   1.2267   22.481   2.3040   29.826   2.6235   47.231   2.4391   54.407   2.4110 -7.176228 3.429555 
1 1 1  -22    9   26 o   50.213   1.6093   25.320   1.1389   27.353   2.4330   23.531   2.1412   52.091   2.3353   48.335   2.2149 3.756382 3.218666 
1 1 1  -22    9   27 o   72.477   1.6545   52.911   1.6918   58.340   3.5543   47.978   3.2287   76.017   2.3378   68.936   2.3418 7.081604 3.308987 
1 1 1  -22    9   28 o   37.028   1.9922   13.448   0.9998   17.120   2.5528   11.084   1.6435   40.972   3.1153   33.084   2.4838 7.887695 3.984328 
1 1 1  -22    9   29 o   29.017   2.6174   8.6525   1.0659   8.0916   1.9569   9.3235   2.3409   28.041   3.4893   29.993   3.9023 -1.952717 5.234822 
1 1 1  -22    9   30 o   49.704   1.7690   25.275   1.2333   21.946   2.4914   28.539   2.4422   46.379   2.6859   53.028   2.3028 -6.648949 3.537908 
1 1 1  -22    9   31 o   29.368   2.4600   9.1748   0.9631   10.359   1.6988   7.6247   2.2241   31.833   2.6683   26.904   4.1335 4.928902 4.919906 
1 1 1  -22    9   32 o   17.208   3.7593   3.1929   1.0767   1.6159   2.1719   4.7432   2.1350   13.974   5.4241   20.443   5.2065 -6.469307 7.518587 
1 1 1  -22    9   33 o   52.195   1.9393   28.070   1.4272   28.665   3.0044   27.531   2.7187   52.657   2.8528   51.734   2.6276 0.9232216 3.878530 
1 1 1  -22    9   34 o   29.363   2.7513   9.0186   1.1150   6.6109   1.9292   12.316   2.6419   24.836   3.8839   33.890   3.8978 -9.054142 5.502534 
1 1 1  -22    9   35 o   66.198   2.0034   45.497   1.7904   45.051   3.0474   46.132   4.3407   66.243   2.3002   66.152   3.2809 0.9171295E-01 4.006876 
1 1 1  -22    9   36 o   15.626   3.8040   2.7607   0.9892   2.8785   1.5759   2.5620   2.6573   15.741   4.6723   15.512   6.0041 0.2290401 7.607904 
1 1 1  -22    9   37 o   33.867   2.6443   12.613   1.2190   12.647   2.1228   12.568   2.8631   34.413   3.0842   33.322   4.2962 1.091331 5.288613 
1 1 1  -22    9   38 o   30.775   3.2168   11.363   1.1428   12.540   1.8155   9.3634   3.0843   34.533   2.6287   27.018   5.8721 7.515032 6.433615 
1 1 1  -22    9   39 o   28.178   3.5925   9.2907   1.2666   8.0241   1.9784   11.545   3.5205   26.882   3.6797   29.473   6.1713 -2.590763 7.185031 
1 1 1  -22   10    1 o   51.390   1.4516   26.383   1.0525   29.242   2.1995   23.759   2.0183   54.056   2.0345   48.724   2.0712 5.331802 2.903279 
1 1 1  -22   10    2 o  133.693   2.4426   0.0000   0.0000  ?   ?   178.935   6.5311  ?   ?   133.693   2.4426      ?      ? 
1 1 1  -22   10    3 o  156.734   2.7950  246.009   8.7613  246.009   8.7613  ?   ?   156.734   2.7950  ?   ?       ?      ? 
1 1 1  -22   10    4 f   37.629   1.5803   14.183   0.8354   14.343   1.5729   14.002   1.7818   37.857   2.0774   37.400   2.3820 0.4574013 3.160620 
1 1 1  -22   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   10    6 o   12.307   3.3401   0.9825   0.8220   0.6298   1.6865   1.3179   1.6036   11.723   4.7092   12.891   4.7379 -1.168034 6.680109 
1 1 1  -22   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   10    8 o   68.687   1.9455   47.214   2.6726   47.214   2.6726  ?   ?    68.687   1.9455  ?   ?       ?      ? 
1 1 1  -22   10    9 o   89.609   1.9020   79.833   2.1134   82.409   6.0426   78.447   3.2502   90.678   3.3319   88.540   1.8354 2.137878 3.804010 
1 1 1  -22   10   10 o  124.793   2.1529  147.878   3.4480  190.132   9.9133  125.344   5.2869  137.697   3.5997  111.890   2.3626 25.80676 4.305754 
1 1 1  -22   10   11 o  104.542   1.7736  109.440   2.5820  109.554   5.7477  109.348   4.6879  104.576   2.7481  104.508   2.2428 0.6752014E-01 3.547167 
1 1 1  -22   10   12 o  192.619   2.2680  368.799   6.1247  444.724   13.501  305.762   11.210  210.607   3.2054  174.630   3.2096 35.97745 4.536036 
1 1 1  -22   10   13 o   42.773   1.7963   18.395   0.9470   34.750   2.3194   7.1086   1.6005   58.917   1.9683   26.628   3.0053 32.28925 3.592504 
1 1 1  -22   10   14 o   56.139   1.7067   31.218   1.3408   36.572   3.0198   26.941   2.4115   60.416   2.4992   51.861   2.3250 8.554626 3.413389 
1 1 1  -22   10   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   10   16 o   63.365   1.4922   37.274   1.2486   59.575   3.4591   24.677   1.9538   77.097   2.2433   49.633   1.9683 27.46429 2.984378 
1 1 1  -22   10   17 o   21.120   2.5791   4.5766   0.7406   3.2440   1.3855   6.1071   1.5913   17.593   4.0233   24.647   3.2281 -7.054665 5.158253 
1 1 1  -22   10   18 o   45.688   1.5364   20.388   0.9666   25.547   2.3470   16.776   1.6435   50.465   2.3254   40.911   2.0086 9.553959 3.072788 
1 1 1  -22   10   19 f   87.410   1.4757   76.589   1.8208   69.559   3.5359   84.053   3.7540   83.272   2.1231   91.547   2.0503 -8.274910 2.951476 
1 1 1  -22   10   20 o   15.071   3.0868   2.3498   0.6946   2.4330   1.4500   2.2733   1.3332   15.332   4.4611   14.810   4.2676 0.5219345 6.173615 
1 1 1  -22   10   21 o   83.156   1.4974   67.776   1.7223   85.724   4.1103   54.832   2.9645   92.390   2.2244   73.921   2.0052 18.46974 2.994804 
1 1 1  -22   10   22 o   46.558   1.5280   21.629   0.9968   23.654   2.2149   19.971   1.8125   48.514   2.2827   44.601   2.0319 3.913860 3.056055 
1 1 1  -22   10   23 o  100.329   1.5743  101.252   2.2324  103.956   4.4298   98.504   4.5005  101.692   2.1781   98.966   2.2737 2.726151 3.148620 
1 1 1  -22   10   24 o   94.269   1.5219   89.268   2.0263   91.837   4.2086   86.882   3.9076   95.565   2.2020   92.974   2.1014 2.590782 3.043806 
1 1 1  -22   10   25 o   81.459   1.4886   66.741   1.6667   66.850   3.8646   66.659   2.9307   81.452   2.3723   81.467   1.7987 -0.1503754E-01 2.977108 
1 1 1  -22   10   26 o   38.425   1.9337   14.955   1.0464   13.117   2.0552   16.862   2.1320   35.997   2.8547   40.854   2.6093 -4.856972 3.867480 
1 1 1  -22   10   27 o   26.026   2.0486   6.8976   0.7414   6.6724   1.6374   7.0840   1.3548   25.594   3.1988   26.458   2.5601 -0.8647881 4.097149 
1 1 1  -22   10   28 o   65.659   1.7337   43.146   1.5865   49.269   3.6372   38.409   2.8140   69.686   2.6098   61.632   2.2829 8.053230 3.467307 
1 1 1  -22   10   29 o   37.603   2.0465   14.350   1.0409   14.939   2.5405   13.941   1.7633   38.129   3.3315   37.078   2.3779 1.051273 4.093072 
1 1 1  -22   10   30 o   28.385   2.5047   8.5201   0.9428   9.3542   1.6282   7.3728   2.2395   30.277   2.6887   26.493   4.2266 3.784222 5.009304 
1 1 1  -22   10   31 o   12.510   3.7199   0.5205   1.1233   0.9308   2.1074   0.0522   2.4054   12.790   5.2143   12.230   5.3067 0.5605173 7.439752 
1 1 1  -22   10   32 o   26.176   3.2431   7.6589   1.1001   6.4297   2.5928   8.5647   1.9108   23.656   5.5667   28.697   3.3293 -5.041222 6.486270 
1 1 1  -22   10   33 o   62.251   1.6306   39.621   1.4348   39.257   2.8109   40.000   2.9307   61.982   2.2675   62.521   2.3438 -0.5384293 3.261100 
1 1 1  -22   10   34 o   28.470   2.4351   8.5955   0.9741   8.0241   2.0214   9.1269   1.8801   27.443   3.6828   29.497   3.1869 -2.053595 4.870244 
1 1 1  -22   10   35 o   27.468   3.1646   8.4899   1.1794   7.2315   2.4299   9.6768   2.2917   24.958   5.0445   29.977   3.8224 -5.019020 6.329171 
1 1 1  -22   10   36 o   29.575   2.0292   9.1651   0.8455   8.8043   1.5944   9.5723   1.8002   29.015   2.7475   30.135   2.9869 -1.119270 4.058354 
1 1 1  -22   10   37 o   52.810   1.7504   29.675   1.2622   34.287   2.3470   24.309   2.7310   57.700   2.0338   47.920   2.8495 9.779907 3.500884 
1 1 1  -22   10   38 o   12.409   3.3238   1.4716   0.8229   1.9999   1.3670   0.6728   2.0675   13.209   4.4079   11.608   4.9759 1.601110 6.647529 
1 1 1  -22   10   39 o   17.247   3.8278   3.7707   1.0531   4.2977   1.5421   2.6358   3.3208   19.124   4.1485   15.369   6.4341 3.754520 7.655578 
1 1 1  -22   11    1 o  119.726   2.4081   0.0000   0.0000  ?   ?   143.499   5.7661  ?   ?   119.726   2.4081      ?      ? 
1 1 1  -22   11    2 o  154.424   2.8845   0.0000   0.0000  ?   ?   238.842   8.9088  ?   ?   154.424   2.8845      ?      ? 
1 1 1  -22   11    3 o   82.562   1.4432   67.262   1.6622   57.661   2.9491   79.663   3.8093   75.908   1.9426   89.216   2.1349 -13.30774 2.886378 
1 1 1  -22   11    4 o  216.154   3.6475   0.0000   0.0000  ?   ?   468.400   15.769  ?   ?   216.154   3.6475      ?      ? 
1 1 1  -22   11    5 o  124.842   1.6851  155.926   2.9510  154.684   5.4835  157.372   6.3898  124.314   2.2055  125.371   2.5483 -1.056038 3.370209 
1 1 1  -22   11    6 o   52.245   1.4225   27.342   1.0473   27.869   2.0122   26.769   2.1842   52.773   1.9064   51.717   2.1117 1.055855 2.844941 
1 1 1  -22   11    7 o   86.217   1.4088   73.913   1.7049   67.652   3.1212   81.451   3.7571   82.221   1.8980   90.212   2.0824 -7.990311 2.817559 
1 1 1  -22   11    8 o   75.209   1.3779   56.490   1.4625   60.011   3.0781   53.302   2.7863   77.436   1.9875   72.981   1.9089 4.454651 2.755764 
1 1 1  -22   11    9 o   61.573   1.6330   37.071   1.2569   41.106   3.6280   34.932   1.9231   64.060   2.8318   59.086   1.6273 4.973270 3.266049 
1 1 1  -22   11   10 o  161.885   2.4010  260.607   5.1058  272.542   13.289  253.160   8.2913  164.783   4.0324  158.987   2.6076 5.795868 4.802059 
1 1 1  -22   11   11 o  227.801   2.8915  494.459   8.4006  628.629   24.349  423.785   12.826  249.989   4.8699  205.612   3.1189 44.37712 5.783056 
1 1 1  -22   11   12 o  132.418   1.6991  173.633   3.1493  205.550   7.0779  148.046   5.6740  143.252   2.4704  121.584   2.3334 21.66747 3.398174 
1 1 1  -22   11   13 o   85.911   2.0293   0.0000   0.0000  ?   ?    73.897   3.4867  ?   ?    85.911   2.0293      ?      ? 
1 1 1  -22   11   14 f  148.127   1.9514  210.712   3.9295  291.978   10.009  158.180   6.4696  170.626   2.9329  125.629   2.5749 44.99668 3.902820 
1 1 1  -22   11   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   11   16 o   48.596   1.3567   23.672   0.9316   24.680   1.8555   22.656   1.8708   49.638   1.8690   47.554   1.9671 2.083645 2.713415 
1 1 1  -22   11   17 o   45.868   1.5448   20.681   0.9652   23.743   2.3839   18.598   1.6220   48.650   2.4500   43.085   1.8823 5.565201 3.089629 
1 1 1  -22   11   18 o   76.187   1.4702   56.823   1.5479   71.157   3.7079   46.550   2.6573   84.227   2.2011   68.147   1.9497 16.08050 2.940434 
1 1 1  -22   11   19 o  106.561   1.5113  113.371   2.2616  122.057   4.9521  106.070   4.1626  110.281   2.2452  102.840   2.0238 7.441048 3.022689 
1 1 1  -22   11   20 o   51.593   1.5243   26.065   1.0804   31.768   2.6358   22.103   1.8309   56.242   2.3433   46.944   1.9501 9.297863 3.048562 
1 1 1  -22   11   21 o   60.612   1.3789   36.405   1.1688   43.813   2.6388   30.514   2.0982   66.074   1.9969   55.151   1.9022 10.92319 2.757897 
1 1 1  -22   11   22 o   68.059   1.4873   45.907   1.4089   52.888   3.2532   40.575   2.4852   72.542   2.2423   63.577   1.9545 8.964478 2.974590 
1 1 1  -22   11   23 o   85.544   1.4293   73.677   1.7236   68.886   3.5113   78.296   3.3853   82.787   2.1207   88.301   1.9169 -5.514229 2.858656 
1 1 1  -22   11   24 o   62.758   1.5386   38.817   1.3093   44.443   3.2686   35.058   2.1842   66.426   2.4603   59.089   1.8482 7.336796 3.077191 
1 1 1  -22   11   25 o   49.860   1.5045   25.056   1.0563   21.894   2.0705   28.348   2.1565   46.631   2.2201   53.090   2.0310 -6.459579 3.008989 
1 1 1  -22   11   26 o   11.730   3.1189   0.8127   0.7599   1.9016   1.4868  -0.3256   1.5544   13.856   4.5970   9.6037   4.2163 4.252411 6.237743 
1 1 1  -22   11   27 o   60.692   1.5004   36.789   1.2515   39.770   2.9706   34.618   2.1627   62.734   2.3676   58.651   1.8437 4.083775 3.000815 
1 1 1  -22   11   28 o   19.737   3.2591   4.2751   0.8918   4.8445   1.6343   3.5912   1.9630   21.322   3.9803   18.151   5.1617 3.171211 6.518109 
1 1 1  -22   11   29 o   70.514   1.6056   50.404   1.6005   52.325   3.2133   48.498   3.1887   71.868   2.2356   69.161   2.3053 2.706841 3.211266 
1 1 1  -22   11   30 o   29.824   2.2991   8.8507   0.9282   11.207   2.3747   7.3390   1.5237   32.867   3.6125   26.782   2.8447 6.085283 4.598124 
1 1 1  -22   11   31 o   36.029   2.3161   13.420   1.1787   14.257   2.4515   12.644   2.2702   37.100   3.3039   34.959   3.2469 2.140701 4.632298 
1 1 1  -22   11   32 o   39.656   2.0894   16.113   1.1634   14.226   2.1289   18.386   2.5651   37.154   2.8649   42.158   3.0422 -5.004055 4.178877 
1 1 1  -22   11   33 o   16.175   3.3941   2.3170   0.9930  -0.3871   1.7633   5.8030   2.2733   9.8963   4.4032   22.453   5.1664 -12.55660 6.788223 
1 1 1  -22   11   34 o   24.692   3.6339   7.1780   1.2311   5.2562   2.6941   8.7951   2.2671   20.782   6.0919   28.601   3.9634 -7.818535 7.267726 
1 1 1  -22   11   35 o   65.598   2.0266   44.558   1.8549   40.560   3.3147   49.637   4.2117   62.491   2.6521   68.704   3.0651 -6.212963 4.053219 
1 1 1  -22   11   36 o   18.964   3.6242   4.0059   0.8926   3.0505   1.3425   5.9013   2.6634   16.330   4.1103   21.598   5.9703 -5.267811 7.248411 
1 1 1  -22   11   37 o   39.258   2.5767   16.636   1.2820   16.033   2.0183   17.685   3.5144   39.134   2.5787   39.382   4.4619 -0.2475128 5.153461 
1 1 1  -22   11   38 o   13.755   3.9239   1.7863   1.1411   2.1289   1.7695   1.1643   3.2133   13.696   4.9824   13.814   6.0634 -0.1185532 7.847892 
1 1 1  -22   11   39 o   14.014   3.5883   2.2965   0.9237   2.6235   1.6282   1.8678   2.1350   14.661   4.8105   13.367   5.3257 1.294311 7.176611 
1 1 1  -22   12    1 o  100.328   1.4128  100.726   2.0041   99.923   3.9537  101.551   4.0643   99.924   1.9783  100.733   2.0173 -0.8092804 2.825508 
1 1 1  -22   12    2 o  230.017   2.4730  530.289   8.0424  527.735   15.858  532.918   16.318  229.461   3.4554  230.572   3.5387 -1.111038 4.945923 
1 1 1  -22   12    3 o   46.970   1.5355   22.231   1.0099   25.688   2.0122   18.748   2.0275   50.664   1.9858   43.277   2.3425 7.387585 3.070946 
1 1 1  -22   12    4 o  113.230   2.1338   0.0000   0.0000  ?   ?   128.324   4.8323  ?   ?   113.230   2.1338      ?      ? 
1 1 1  -22   12    5 o  188.462   2.9748   0.0000   0.0000  ?   ?   355.793   11.213  ?   ?   188.462   2.9748      ?      ? 
1 1 1  -22   12    6 o  125.865   2.3321   0.0000   0.0000  ?   ?   158.592   5.8706  ?   ?   125.865   2.3321      ?      ? 
1 1 1  -22   12    7 o  190.869   2.9099   0.0000   0.0000  ?   ?   364.941   11.108  ?   ?   190.869   2.9099      ?      ? 
1 1 1  -22   12    8 o   90.120   2.0334   78.960   2.3106   90.271   6.6355   72.917   3.5451   94.887   3.4965   85.352   2.0767 9.535057 4.066762 
1 1 1  -22   12    9 o   72.683   1.6024   52.703   1.5626   53.892   3.8707   51.898   2.6204   73.353   2.6384   72.013   1.8194 1.339859 3.204898 
1 1 1  -22   12   10 o  317.411   3.9482  951.321   14.992  1220.22   48.129  829.667   21.774  347.285   6.9293  287.536   3.7864 59.74915 7.896322 
1 1 1  -22   12   11 f  104.580   1.9910  104.931   2.4392  123.356   7.8797   96.670   3.5328  110.881   3.5532   98.279   1.7973 12.60191 3.981937 
1 1 1  -22   12   12 o  242.345   2.4102  580.443   8.1214  678.497   18.871  506.363   14.257  259.989   3.6292  224.701   3.1725 35.28792 4.820372 
1 1 1  -22   12   13 o   76.464   1.6871   57.052   1.7569   68.628   4.3868   49.318   2.9307   82.750   2.6506   70.178   2.0880 12.57198 3.374278 
1 1 1  -22   12   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   12   15 o   91.603   1.4816   83.225   1.9010   96.393   4.2578   72.604   3.4345   98.076   2.1707   85.130   2.0172 12.94623 2.963258 
1 1 1  -22   12   16 o  180.664   2.0820  325.838   5.2901  366.631   11.517  291.182   9.7843  191.040   3.0143  170.288   2.8729 20.75244 4.164040 
1 1 1  -22   12   17 o   35.529   1.7785   12.671   0.8615   18.285   1.9139   8.0763   1.5667   42.700   2.2410   28.358   2.7624 14.34214 3.557081 
1 1 1  -22   12   18 o  140.631   1.8078  195.469   3.5252  227.933   8.2760  171.381   6.1409  150.592   2.7478  130.670   2.3498 19.92252 3.615510 
1 1 1  -22   12   19 o   89.566   1.5330   80.525   1.9356   79.854   4.0458   81.141   3.7110   89.194   2.2680   89.939   2.0631 -0.7449493 3.065938 
1 1 1  -22   12   20 o   61.750   1.4056   37.809   1.2143   46.046   2.7249   31.187   2.1903   67.744   2.0111   55.756   1.9642 11.98770 2.811197 
1 1 1  -22   12   21 o   94.920   1.6146   90.091   2.1537   97.474   4.7002   83.847   3.9752   98.471   2.3866   91.369   2.1753 7.101967 3.229215 
1 1 1  -22   12   22 o   88.021   1.4647   77.818   1.8204   78.063   3.7663   77.589   3.5236   88.142   2.1365   87.900   2.0043 0.2423630 2.929477 
1 1 1  -22   12   23 o   48.171   1.5198   22.743   1.0107   30.809   2.4023   16.884   1.7449   55.357   2.1698   40.984   2.1288 14.37342 3.039691 
1 1 1  -22   12   24 o  102.936   1.5372  106.464   2.2338  110.159   4.6694  103.075   4.2824  104.630   2.2314  101.242   2.1149 3.388107 3.074429 
1 1 1  -22   12   25 o   78.028   1.7001   61.502   1.8682   59.035   3.8830   63.790   3.6004   76.480   2.5386   79.576   2.2622 -3.096031 3.400296 
1 1 1  -22   12   26 o   53.083   1.5965   28.233   1.1916   32.265   2.5958   24.813   2.2026   56.556   2.2949   49.610   2.2200 6.946106 3.192949 
1 1 1  -22   12   27 o   11.220   2.9686   0.4010   0.7511   2.0705   1.4377  -1.4254   1.5729   14.183   4.5120   8.2578   3.8590 5.924850 5.937116 
1 1 1  -22   12   28 o   38.100   2.0558   14.561   1.0862   17.040   2.5498   12.721   1.8924   40.824   3.1229   35.376   2.6746 5.447464 4.111680 
1 1 1  -22   12   29 o   49.245   1.8219   24.390   1.2540   21.003   2.2426   28.686   2.8447   45.451   2.4670   53.038   2.6817 -7.587349 3.643858 
1 1 1  -22   12   30 o   50.356   1.8740   25.842   1.3291   26.693   2.8293   25.089   2.5068   51.089   2.7690   49.623   2.5258 1.465862 3.747949 
1 1 1  -22   12   31 o   47.949   1.7242   23.436   1.1671   23.882   2.4299   23.025   2.2456   48.358   2.5125   47.540   2.3618 0.8181267 3.448307 
1 1 1  -22   12   32 o   38.090   2.1263   14.910   1.1304   16.192   2.5498   13.889   2.0306   39.451   3.2315   36.729   2.7643 2.722702 4.252544 
1 1 1  -22   12   33 o   56.563   1.7163   32.834   1.3721   33.165   2.7003   32.493   2.7894   56.884   2.3735   56.242   2.4798 0.6425514 3.432616 
1 1 1  -22   12   34 o   25.349   2.6078   7.1263   0.8621   9.1453   1.6650   4.9582   1.7879   29.694   2.8036   21.003   4.3979 8.691111 5.215550 
1 1 1  -22   12   35 o   16.115   3.6713   2.7637   0.9950   5.0319   2.3316   1.0752   1.7357   20.317   5.5729   11.914   4.7808 8.402989 7.342622 
1 1 1  -22   12   36 o   12.757   3.5760   1.3141   0.9189   0.5192   1.5206   2.5283   2.3224   10.394   4.3527   15.120   5.6750 -4.726077 7.152020 
1 1 1  -22   12   37 o   38.706   2.1770   15.976   1.1684   16.205   2.1166   15.695   2.6081   39.292   2.6934   38.121   3.4209 1.171669 4.353964 
1 1 1  -22   12   38 o   12.354   3.6953   1.1033   0.9803   0.8755   1.4653   1.5636   2.9614   10.760   4.3616   13.948   5.9663 -3.187837 7.390530 
1 1 1  -22   12   39 o   23.258   4.4678   7.6042   1.5218   6.0549   2.8785   9.3419   3.2287   20.553   6.3586   25.962   6.2779 -5.409506 8.935535 
1 1 1  -22   13    1 o   85.237   1.3430   72.026   1.5995   56.718   2.9123   90.676   3.5482   75.283   1.9342   95.191   1.8637 -19.90758 2.685982 
1 1 1  -22   13    2 o  180.619   2.8114   0.0000   0.0000  ?   ?   326.747   10.156  ?   ?   180.619   2.8114      ?      ? 
1 1 1  -22   13    3 o   27.774   1.9993   7.7292   0.7848   7.5233   1.5821   7.9319   1.5575   27.406   2.8864   28.142   2.7672 -0.7362270 3.998575 
1 1 1  -22   13    4 o   45.897   1.5068   21.239   0.9657   19.120   2.0398   23.144   1.8340   43.703   2.3337   48.091   1.9068 -4.388439 3.013654 
1 1 1  -22   13    5 o  109.021   1.5256  118.840   2.3498  126.127   4.8599  112.017   4.5496  112.253   2.1647  105.788   2.1503 6.464287 3.051223 
1 1 1  -22   13    6 o  100.429   1.9500   0.0000   0.0000  ?   ?   100.940   3.9168  ?   ?   100.429   1.9500      ?      ? 
1 1 1  -22   13    7 o  216.316   2.1857  469.741   6.6521  453.454   13.947  484.592   12.718  212.697   3.2786  219.935   2.8913 -7.238419 4.371369 
1 1 1  -22   13    8 o  140.844   2.0018  197.914   3.4659  201.458   9.9963  196.033   5.3053  141.734   3.5264  139.954   1.8954 1.780106 4.003504 
1 1 1  -22   13    9 o  241.962   3.2208  578.567   9.8539  625.296   27.688  552.748   15.299  249.122   5.5571  234.802   3.2578 14.32027 6.441603 
1 1 1  -22   13   10 o   86.130   1.7281   73.354   1.7872   77.218   5.3944   71.439   2.6726   87.765   3.0732   84.494   1.5816 3.271004 3.456297 
1 1 1  -22   13   11 o   27.423   2.6638   6.7241   0.8394   10.049   2.9676   5.4129   1.1704   31.601   4.6953   23.245   2.5176 8.356565 5.327676 
1 1 1  -22   13   12 o  133.493   1.6737  177.984   3.1398  186.495   6.8075  170.699   5.8276  136.433   2.4948  130.552   2.2319 5.881012 3.347466 
1 1 1  -22   13   13 o  116.972   2.8994   0.0000   0.0000  ?   ?   137.229   6.7830  ?   ?   116.972   2.8994      ?      ? 
1 1 1  -22   13   14 o   54.019   1.4901   28.883   1.1252   35.675   2.5283   23.436   2.0275   59.672   2.1185   48.366   2.0960 11.30595 2.980115 
1 1 1  -22   13   15 f   67.323   1.3867   45.032   1.3031   49.493   2.9491   41.500   2.3347   70.277   2.0982   64.369   1.8135 5.907532 2.773342 
1 1 1  -22   13   16 o  106.604   1.4818  113.254   2.2217  126.142   4.8353  102.298   4.1103  112.176   2.1552  101.032   2.0342 11.14378 2.963597 
1 1 1  -22   13   17 o   42.665   1.4189   18.197   0.8539   20.002   1.8033   16.573   1.6220   44.668   2.0185   40.661   1.9945 4.006706 2.837721 
1 1 1  -22   13   18 o   64.362   1.4583   39.965   1.2706   51.837   3.2655   32.403   2.0797   71.867   2.2719   56.857   1.8289 15.01012 2.916610 
1 1 1  -22   13   19 o  123.115   1.6344  150.623   2.8004  167.654   6.4297  137.481   4.9613  129.178   2.4887  117.053   2.1193 12.12490 3.268773 
1 1 1  -22   13   20 o  126.608   1.7209  159.911   3.0320  172.855   6.9181  149.812   5.3975  131.078   2.6389  122.139   2.2096 8.939384 3.441832 
1 1 1  -22   13   21 o  113.181   1.6208  128.739   2.5941  130.007   5.2347  127.494   5.1425  113.731   2.3013  112.631   2.2829 1.099937 3.241582 
1 1 1  -22   13   22 f   59.312   1.4768   35.407   1.2319   34.317   2.5928   36.394   2.3470   58.423   2.2190   60.201   1.9493 -1.778839 2.953575 
1 1 1  -22   13   23 o   31.430   2.3331   10.495   0.9629   7.1977   2.1166   13.246   1.7664   26.588   3.9804   36.272   2.4349 -9.684742 4.666121 
1 1 1  -22   13   24 o   66.865   1.5686   44.968   1.4667   45.398   3.2195   44.608   2.6941   67.121   2.3982   66.608   2.0224 0.5130386 3.137116 
1 1 1  -22   13   25 o   49.535   1.7613   24.637   1.2281   27.448   2.6542   22.217   2.2856   52.141   2.5452   46.928   2.4352 5.212517 3.522527 
1 1 1  -22   13   26 f   38.304   1.7257   14.861   0.9164   14.506   2.0521   15.148   1.6558   37.842   2.7114   38.765   2.1357 -0.9226646 3.451498 
1 1 1  -22   13   27 o   46.215   1.9170   21.693   1.2517   20.930   2.5283   22.441   2.4791   45.391   2.7850   47.040   2.6351 -1.648781 3.834049 
1 1 1  -22   13   28 o   23.364   2.3192   5.6074   0.7642   5.1272   1.5268   6.0887   1.5299   22.336   3.4178   24.392   3.1360 -2.056543 4.638498 
1 1 1  -22   13   29 o   76.924   1.4792   59.467   1.5963   66.223   3.5328   53.898   2.9123   80.838   2.1851   73.009   1.9944 7.828850 2.958457 
1 1 1  -22   13   30 o   42.119   2.0444   18.526   1.1830   21.722   2.2426   14.958   2.5037   46.190   2.4275   38.047   3.2902 8.143372 4.088820 
1 1 1  -22   13   31 o   21.378   3.8535   5.2190   1.1830   6.4051   2.4146   4.0796   2.3194   23.821   5.2113   18.934   5.6781 4.887585 7.707030 
1 1 1  -22   13   32 o   10.083   3.0569  -0.2840   0.8397   0.9646   1.6005  -1.6620   1.7664   11.650   4.6207   8.5154   4.0036 3.134884 6.113868 
1 1 1  -22   13   33 f   9.2840   3.0392  -1.2922   0.9561  -0.9339   1.8985  -1.6558   1.9261   9.6101   4.3897   8.9579   4.2044 0.6521845 6.078385 
1 1 1  -22   13   34 f   19.635   4.1640   4.6345   1.2580   4.0243   2.5774   5.2163   2.4576   18.401   6.0525   20.868   5.7203 -2.466743 8.327918 
1 1 1  -22   13   35 o   33.377   2.8061   12.369   1.2389   13.437   2.1381   10.896   2.9460   35.731   2.9920   31.023   4.7482 4.707876 5.612250 
1 1 1  -22   13   36 o   11.251   3.4604   0.3793   0.8966   0.8110   1.2657  -0.6697   3.0751   10.328   4.1050   12.175   5.5718 -1.846622 6.920718 
1 1 1  -22   13   37 o   21.292   3.8394   5.1954   1.0376   3.8984   1.5544   7.7998   3.1212   18.292   4.3139   24.292   6.3525 -6.000435 7.678840 
1 1 1  -22   13   38 o   31.234   2.5116   10.534   1.0757   9.2774   1.8309   12.325   2.6081   29.344   3.1197   33.124   3.9369 -3.779963 5.023143 
1 1 1  -22   14    1 o  196.880   2.0585  388.766   5.7067  379.542   11.956  397.188   10.918  194.624   3.0716  199.137   2.7413 -4.513275 4.116987 
1 1 1  -22   14    2 o   18.814   2.9261   3.7211   0.8109   1.5913   1.6404   5.8030   1.6036   13.566   4.8109   24.061   3.3323 -10.49520 5.852219 
1 1 1  -22   14    3 o  124.503   1.5684  155.032   2.7592  164.026   5.6893  146.562   5.3576  128.006   2.2223  121.000   2.2139 7.005844 3.136843 
1 1 1  -22   14    4 o  106.832   1.4489  114.549   2.1803  103.204   4.3745  125.823   4.3469  101.539   2.1541  112.126   1.9384 -10.58686 2.897853 
1 1 1  -22   14    5 o  113.049   1.4558  127.811   2.3062  126.551   4.2639  129.294   5.0227  112.451   1.8959  113.647   2.2098 -1.196365 2.911635 
1 1 1  -22   14    6 o   67.103   1.3888   44.783   1.3103   51.732   2.8477   38.861   2.4269   71.894   1.9805   62.312   1.9474 9.581722 2.777538 
1 1 1  -22   14    7 o   32.775   1.6950   10.756   0.7856   10.856   1.5790   10.657   1.5636   32.927   2.3977   32.623   2.3966 0.3041916 3.390088 
1 1 1  -22   14    8 o  122.734   1.9283  144.990   2.8233  169.199   8.8719  133.690   4.1411  129.889   3.4152  115.579   1.7914 14.31066 3.856526 
1 1 1  -22   14    9 o   87.259   1.7319   70.770   1.6830   91.023   5.9689   62.816   2.3439   95.283   3.1322   79.234   1.4791 16.04934 3.463869 
1 1 1  -22   14   10 f  319.673   3.8443  1007.99   15.716  1119.38   43.668  945.358   24.551  332.567   6.5654  306.779   4.0015 25.78882 7.688676 
1 1 1  -22   14   11 o  182.178   2.4134  327.009   5.4704  354.204   15.787  312.588   8.3712  187.704   4.2053  176.652   2.3694 11.05136 4.826863 
1 1 1  -22   14   12 o  222.564   2.2694  492.726   7.0687  551.629   15.861  445.369   12.752  234.416   3.3830  210.712   3.0259 23.70326 4.538826 
1 1 1  -22   14   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   14   14 o   71.545   1.3622   51.433   1.3705   48.273   2.8477   54.365   2.6419   69.412   2.0513   73.678   1.7929 -4.266449 2.724417 
1 1 1  -22   14   15 o  185.825   2.1949  345.693   5.7416  371.334   12.374  323.497   10.712  192.195   3.2191  179.455   2.9846 12.74049 4.389837 
1 1 1  -22   14   16 o   43.310   1.5015   17.119   0.8211   25.863   2.5129   12.875   1.2196   50.768   2.4749   35.852   1.7008 14.91619 3.002968 
1 1 1  -22   14   17 o   58.940   1.2966   34.685   1.0754   37.171   2.3224   32.542   2.0029   60.894   1.9069   56.986   1.7574 3.907650 2.593230 
1 1 1  -22   14   18 o   53.243   1.3128   28.336   0.9830   29.768   2.1228   27.101   1.8309   54.485   1.9480   52.000   1.7605 2.484478 2.625650 
1 1 1  -22   14   19 f   25.565   2.1219   6.6113   0.7625   5.8767   1.5421   7.3298   1.5084   24.142   3.1939   26.988   2.7945 -2.845953 4.243801 
1 1 1  -22   14   20 o   84.801   1.4671   71.619   1.7295   77.574   3.9629   67.006   3.0689   87.874   2.2549   81.727   1.8775 6.147003 2.934206 
1 1 1  -22   14   21 o   40.384   1.6574   15.945   0.9196   20.100   2.2518   13.077   1.5544   44.689   2.5194   36.078   2.1543 8.611416 3.314827 
1 1 1  -22   14   22 o   44.891   1.6667   19.685   1.0170   24.180   2.5620   16.727   1.6865   48.983   2.6153   40.800   2.0668 8.183018 3.333373 
1 1 1  -22   14   23 o   88.948   1.3832   78.342   1.7174   94.848   3.9199   65.470   3.0566   97.155   2.0173   80.742   1.8929 16.41298 2.766322 
1 1 1  -22   14   24 o   46.239   1.6457   21.597   1.0703   18.662   2.1074   24.625   2.1750   43.021   2.4493   49.458   2.1988 -6.436836 3.291475 
1 1 1  -22   14   25 o   36.020   1.7283   13.106   0.8793   13.658   1.7418   12.543   1.7756   36.797   2.3668   35.243   2.5191 1.554325 3.456514 
1 1 1  -22   14   26 o   13.089   3.1392   0.8205   0.6741   4.0151   2.1750  -0.6144   0.9769   19.231   5.4218   6.9471   3.1657 12.28383 6.278390 
1 1 1  -22   14   27 o   30.549   2.0690   9.4582   0.8878   7.8950   1.6558   11.265   1.9139   27.832   2.9747   33.265   2.8766 -5.433828 4.138092 
1 1 1  -22   14   28 o   86.685   1.5817   75.655   1.9239   91.162   4.1687   62.365   3.5727   94.907   2.1962   78.463   2.2767 16.44339 3.163324 
1 1 1  -22   14   29 o   13.369   2.8693   0.6516   0.8364  -2.6388   1.6251   4.1411   1.7234   7.2986   3.5419   19.440   4.5152 -12.14108 5.738635 
1 1 1  -22   14   30 o   57.791   1.6785   33.769   1.3635   29.543   2.5160   38.769   2.9768   53.888   2.3345   61.695   2.4125 -7.806950 3.357058 
1 1 1  -22   14   31 o   75.201   1.6926   57.697   1.7997   58.893   3.6618   56.540   3.5389   75.957   2.4105   74.445   2.3769 1.511986 3.385254 
1 1 1  -22   14   32 f   45.772   2.0558   21.725   1.3274   22.754   2.6051   20.656   2.7064   46.949   2.7744   44.595   3.0345 2.353745 4.111569 
1 1 1  -22   14   33 o   18.325   3.6251   3.9145   0.9735   4.2670   1.6620   3.4161   2.3501   19.453   4.3776   17.196   5.7794 2.256847 7.250151 
1 1 1  -22   14   34 o   14.342   3.8031   2.0239   1.0002   1.6773   1.6712   2.5405   2.4914   13.083   4.8330   15.601   5.8734 -2.518330 7.606171 
1 1 1  -22   14   35 o   11.968   3.6813  -0.7224   1.3034   2.0214   2.5037  -3.7018   2.7187   14.540   5.7753   9.3964   4.5666 5.143830 7.362629 
1 1 1  -22   14   36 f   12.305   3.4769   1.2361   0.9293   0.5530   1.8063   1.9599   1.9139   11.011   4.6832   13.599   5.1402 -2.588377 6.953736 
1 1 1  -22   14   37 o   9.8818   3.0215  -0.4705   0.8635   1.0629   1.3670  -3.0996   2.3439   11.014   4.2975   8.7495   4.2485 2.264659 6.043039 
1 1 1  -22   14   38 o   24.562   3.6093   7.4377   1.0631   7.5817   1.6097   7.1578   3.1304   26.570   3.0293   22.555   6.5522 4.014833 7.218602 
1 1 1  -22   15    1 o  166.350   2.6814   0.0000   0.0000  ?   ?   277.180   8.9211  ?   ?   166.350   2.6814      ?      ? 
1 1 1  -22   15    2 o   81.171   1.3103   65.975   1.5029   63.388   3.0198   68.539   2.9921   79.584   1.8972   82.758   1.8078 -3.173988 2.620592 
1 1 1  -22   15    3 o   50.320   1.3907   25.188   0.9830   27.786   2.1565   23.012   1.8063   52.687   2.0465   47.952   1.8835 4.735683 2.781347 
1 1 1  -22   15    4 o  162.088   1.8013  262.654   4.1215  286.602   8.6047  240.639   7.9104  169.167   2.5433  155.009   2.5516 14.15804 3.602608 
1 1 1  -22   15    5 o   68.525   1.3512   46.976   1.3015   39.414   2.4914   55.247   2.7249   62.751   1.9851   74.299   1.8337 -11.54753 2.702464 
1 1 1  -22   15    6 o  133.490   1.6887  177.737   3.1765  159.873   5.9720  198.036   6.7860  126.354   2.3632  140.625   2.4128 -14.27071 3.377316 
1 1 1  -22   15    7 o  145.261   1.8274  211.086   3.7474  203.342   7.1762  219.549   7.8428  142.483   2.5183  148.040   2.6489 -5.556885 3.654899 
1 1 1  -22   15    8 o   84.645   1.6378   70.853   1.6445   74.425   5.0473   69.126   2.4392   86.171   2.9286   83.118   1.4673 3.052940 3.275654 
1 1 1  -22   15    9 o  161.097   2.0912  260.202   4.2380  260.029   11.720  260.300   6.6386  160.953   3.6407  161.241   2.0586 -0.2886810 4.182417 
1 1 1  -22   15   10 o   77.616   1.7919   63.086   1.6513   52.316   4.6756   68.966   2.5528   72.216   3.2372   83.016   1.5375 -10.80051 3.583806 
1 1 1  -22   15   11 o   57.271   2.7510   29.322   1.4293   40.501   6.5956   26.229   1.8248   63.356   5.2052   51.187   1.7825 12.16885 5.501921 
1 1 1  -22   15   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   15   13 o   58.616   1.3307   33.539   1.0600   39.982   2.6573   29.264   1.7633   63.169   2.1033   54.064   1.6308 9.104908 2.661463 
1 1 1  -22   15   14 o   76.386   1.3202   56.813   1.3739   69.446   3.4376   48.402   2.2886   83.246   2.0647   69.525   1.6459 13.72104 2.640449 
1 1 1  -22   15   15 o  121.290   1.6831  146.520   2.8504  158.905   6.4235  136.639   5.1241  125.838   2.5523  116.742   2.1946 9.095695 3.366110 
1 1 1  -22   15   16 o   56.677   1.4027   31.641   1.0894   36.157   2.6450   28.477   1.8524   60.040   2.2027   53.314   1.7373 6.726208 2.805331 
1 1 1  -22   15   17 o   66.511   1.4086   42.985   1.2762   53.800   3.2072   35.838   2.1197   73.224   2.1900   59.798   1.7724 13.42591 2.817298 
1 1 1  -22   15   18 o   53.081   1.4664   27.439   1.0557   33.512   2.6726   23.473   1.7449   57.773   2.3131   48.389   1.8030 9.383343 2.932737 
1 1 1  -22   15   19 o   62.920   1.3346   39.184   1.1640   44.393   2.7218   35.291   2.0337   66.508   2.0462   59.331   1.7138 7.177200 2.669104 
1 1 1  -22   15   20 o   51.043   1.3579   25.786   0.9607   29.344   2.2487   23.132   1.6773   54.059   2.0799   48.026   1.7462 6.032574 2.715722 
1 1 1  -22   15   21 o   49.554   1.4555   24.798   1.0105   20.607   1.9968   29.092   2.0459   45.276   2.2051   53.832   1.9003 -8.555786 2.910971 
1 1 1  -22   15   22 o   60.017   1.4585   35.945   1.2297   40.467   2.7003   32.164   2.2579   63.450   2.1279   56.585   1.9952 6.865459 2.916951 
1 1 1  -22   15   23 o   40.322   1.4797   16.358   0.8295   16.269   1.8524   16.429   1.5022   40.199   2.3040   40.444   1.8572 -0.2445717 2.959326 
1 1 1  -22   15   24 o   62.481   1.4649   39.296   1.2922   42.649   2.6266   36.050   2.5436   65.115   2.0169   59.847   2.1251 5.268158 2.929814 
1 1 1  -22   15   25 o   19.904   3.6228   4.2772   1.0201   4.3622   2.2303   4.2056   1.8801   20.056   5.4279   19.751   4.7997 0.3047695 7.245609 
1 1 1  -22   15   26 o   34.151   1.7734   11.829   0.8508   11.403   1.7971   12.211   1.6159   33.538   2.6793   34.764   2.3240 -1.226517 3.546780 
1 1 1  -22   15   27 o   44.820   1.8597   20.390   1.1776   19.784   2.2794   21.037   2.4361   44.144   2.5818   45.495   2.6773 -1.351192 3.719354 
1 1 1  -22   15   28 o   61.984   1.8086   38.946   1.5773   45.260   3.3669   33.380   2.9676   66.707   2.5237   57.261   2.5912 9.445496 3.617105 
1 1 1  -22   15   29 o   66.943   1.6012   45.202   1.4976   48.596   3.3577   42.470   2.7034   69.123   2.4288   64.762   2.0871 4.360809 3.202368 
1 1 1  -22   15   30 o   25.909   2.8747   7.2362   0.9997   6.4973   2.1934   7.8551   1.8371   24.292   4.6818   27.526   3.3369 -3.234301 5.749306 
1 1 1  -22   15   31 o   17.643   3.3463   3.4870   0.8518   3.6956   1.7541   3.2901   1.6558   18.135   4.7715   17.150   4.6928 0.9853687 6.692508 
1 1 1  -22   15   32 o   14.677   3.7754   2.1500   1.0185   2.5098   1.7940   1.6773   2.3562   15.158   5.0496   14.196   5.6139 0.9617367 7.550819 
1 1 1  -22   15   33 o   6.7056   2.3170  -2.0554   0.6514  -3.3208   1.8125  -1.3455   1.0168   7.3306   3.6014   6.0806   2.9161 1.250033 4.633929 
1 1 1  -22   15   34 o   34.854   2.4577   12.888   1.1585   13.237   2.8017   12.641   1.9753   34.900   4.0138   34.808   2.8374 0.9232712E-01 4.915471 
1 1 1  -22   15   35 o   9.8207   2.9913  -0.1679   0.8060   0.9492   1.5237  -1.4223   1.7111   11.217   4.4885   8.4241   3.9555 2.793053 5.982672 
1 1 1  -22   15   36 o   32.788   2.6233   11.676   1.0915   11.296   1.7234   12.334   2.9768   32.805   2.6268   32.772   4.5417 0.3282166E-01 5.246577 
1 1 1  -22   15   37 o   26.957   3.2741   8.4303   1.1061   8.0886   1.7756   8.9948   2.9338   27.349   3.2462   26.564   5.6870 0.7856827 6.548206 
1 1 1  -22   15   38 o   33.418   3.0443   12.280   1.3621   9.4495   2.1842   16.970   3.6188   29.085   3.7549   37.751   4.7930 -8.666403 6.088650 
1 1 1  -22   16    1 o  162.899   1.9120  265.385   4.3687  272.090   9.5078  259.685   8.0824  164.779   2.8850  161.020   2.5098 3.759018 3.823909 
1 1 1  -22   16    2 o  115.786   1.5350  133.451   2.5004  150.132   5.4282  119.206   4.6356  122.453   2.2164  109.120   2.1241 13.33315 3.069929 
1 1 1  -22   16    3 o  152.633   1.7427  232.914   3.7400  239.797   8.0456  226.935   6.9888  154.723   2.6000  150.542   2.3212 4.180984 3.485392 
1 1 1  -22   16    4 o  118.522   2.2666  140.658   5.3729  140.658   5.3729  ?   ?   118.522   2.2666  ?   ?       ?      ? 
1 1 1  -22   16    5 o   63.693   1.3711   39.947   1.2142   47.478   2.8262   34.274   2.1289   68.867   2.0520   58.519   1.8190 10.34739 2.742120 
1 1 1  -22   16    6 o  188.708   2.0780  356.962   5.5448  352.705   11.151  361.172   11.028  187.584   2.9724  189.832   2.9048 -2.248077 4.156061 
1 1 1  -22   16    7 o   67.699   2.0091   48.847   1.4311   39.386   4.7124   52.974   2.0552   62.636   3.7618   72.763   1.4122 -10.12704 4.018136 
1 1 1  -22   16    8 o   55.039   2.3841   32.163   1.2922   26.772   4.6602   34.231   1.7879   51.590   4.5166   58.488   1.5284 -6.897575 4.768188 
1 1 1  -22   16    9 f   58.053   1.6405   32.090   1.1058   38.587   3.6403   29.255   1.5882   62.037   2.9340   54.070   1.4687 7.967289 3.281054 
1 1 1  -22   16   10 o  216.721   2.8225  469.103   7.3123  481.606   22.017  462.886   10.949  218.527   5.0376  214.914   2.5472 3.613190 5.644958 
1 1 1  -22   16   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   16   12 f  155.938   1.8218  241.372   3.8777  260.263   9.3727  228.040   6.6140  161.026   2.9103  150.850   2.1922 10.17593 3.643583 
1 1 1  -22   16   13 o   92.193   1.3983   80.816   1.7137  108.878   4.6356   64.358   2.7187  104.219   2.2240   80.168   1.6956 24.05161 2.796664 
1 1 1  -22   16   14 o   21.437   2.4353   4.5095   0.7128   5.4129   1.7664   3.8984   1.1950   23.178   3.8106   19.697   3.0335 3.480703 4.870588 
1 1 1  -22   16   15 o  111.985   1.5652  123.516   2.4195  144.298   5.7723  108.518   4.1656  119.920   2.4067  104.049   2.0018 15.87033 3.130390 
1 1 1  -22   16   16 o   52.389   1.4491   26.746   0.9832   30.827   2.7034   24.413   1.5452   55.409   2.4394   49.368   1.5650 6.041225 2.898286 
1 1 1  -22   16   17 o   61.029   1.4620   36.440   1.1963   42.375   3.0781   32.668   1.9569   64.963   2.3691   57.095   1.7137 7.868881 2.923968 
1 1 1  -22   16   18 o  114.902   1.6525  130.745   2.6016  145.653   6.2792  120.198   4.4421  120.353   2.6087  109.451   2.0293 10.90159 3.305000 
1 1 1  -22   16   19 o   68.080   1.4486   46.254   1.3870   51.597   3.0198   41.715   2.5651   71.688   2.1062   64.472   1.9893 7.215973 2.897165 
1 1 1  -22   16   20 o   40.967   1.5537   16.880   0.8954   14.408   1.7357   19.513   1.8493   37.857   2.2924   44.076   2.0979 -6.218929 3.107436 
1 1 1  -22   16   21 o  105.048   1.6432  110.189   2.4093  120.051   5.4436  102.359   4.3223  109.185   2.4928  100.911   2.1416 8.273369 3.286461 
1 1 1  -22   16   22 o   72.990   1.4662   53.497   1.5123   55.867   3.1212   51.269   2.9338   74.554   2.0932   71.426   2.0537 3.127586 2.932441 
1 1 1  -22   16   23 o   56.087   1.5910   31.290   1.2464   36.372   2.8355   27.304   2.2241   60.082   2.3596   52.092   2.1348 7.990505 3.182033 
1 1 1  -22   16   24 o   48.438   1.7196   23.164   1.1415   27.347   2.7894   20.266   1.9323   52.014   2.6814   44.862   2.1536 7.152313 3.439156 
1 1 1  -22   16   25 o   35.678   1.7676   12.658   0.8776   10.681   1.5421   15.268   2.0367   32.520   2.3711   38.837   2.6222 -6.317024 3.535227 
1 1 1  -22   16   26 o   24.827   2.2559   6.3952   0.7621   5.5665   1.7172   7.0564   1.3701   23.271   3.6897   26.382   2.5966 -3.111160 4.511774 
1 1 1  -22   16   27 o   75.877   1.7857   58.401   1.8957   58.933   4.1503   57.953   3.4898   76.101   2.7268   75.652   2.3065 0.4489594 3.571459 
1 1 1  -22   16   28 o   78.869   1.6067   62.623   1.7798   72.468   3.9076   54.387   3.2686   84.499   2.3122   73.239   2.2315 11.25988 3.213372 
1 1 1  -22   16   29 o   11.675   3.1528   0.7213   0.8053  -0.7803   1.8063   1.9292   1.4531   9.6630   4.3713   13.687   4.5445 -4.023880 6.305581 
1 1 1  -22   16   30 f   21.005   2.7668   4.7198   0.8014   4.5588   1.6650   4.8691   1.5452   20.410   4.2221   21.600   3.5769 -1.189873 5.533560 
1 1 1  -22   16   31 o   44.956   1.8666   20.558   1.1758   23.946   2.6266   17.811   2.1289   48.238   2.7225   41.673   2.5543 6.564800 3.733129 
1 1 1  -22   16   32 o   24.795   2.8414   6.6526   0.9730   7.4434   2.0275   5.9228   1.8708   26.430   3.8357   23.160   4.1931 3.270290 5.682810 
1 1 1  -22   16   33 o   30.288   2.3494   9.6794   0.9950   7.7844   1.9261   11.704   2.0582   27.103   3.5533   33.472   3.0746 -6.368389 4.698857 
1 1 1  -22   16   34 o   67.830   1.8721   47.634   1.7770   50.415   3.9383   45.349   3.2379   69.433   2.8360   66.226   2.4446 3.207512 3.744198 
1 1 1  -22   16   35 o   13.267   4.0309   0.8151   1.3827   1.6159   2.6327  -0.0707   2.9123   14.029   5.7914   12.504   5.6084 1.524510 8.061894 
1 1 1  -22   16   36 o   22.410   3.6929   5.7448   0.9721   5.1487   1.3885   7.1363   3.2410   21.945   3.1637   22.874   6.6740 -0.9292927 7.385886 
1 1 1  -22   16   37 o   14.210   4.0478   1.9758   1.0542   1.1336   1.5360   3.8185   3.3608   11.395   4.5243   17.024   6.7135 -5.629256 8.095681 
1 1 1  -22   16   38 o   27.412   3.8826   9.5534   1.3974   9.5662   3.4406   9.5447   2.3531   25.943   6.6107   28.880   4.0740 -2.937004 7.765187 
1 1 1  -22   17    1 o  270.643   2.5270  731.929   9.6331  803.420   20.705  669.729   18.014  282.926   3.6591  258.360   3.4863 24.56631 5.054028 
1 1 1  -22   17    2 o  113.588   1.4524  128.364   2.3098  139.128   5.1425  119.587   4.1933  117.876   2.1813  109.301   1.9182 8.575043 2.904788 
1 1 1  -22   17    3 o  147.089   1.7975  215.264   3.6946  233.281   8.2975  200.801   6.6601  152.581   2.7190  141.597   2.3518 10.98407 3.594990 
1 1 1  -22   17    4 o  100.941   1.4016  101.381   1.9783  109.160   4.4237   95.088   3.5789  104.415   2.1183   97.467   1.8359 6.947670 2.803194 
1 1 1  -22   17    5 o   57.271   1.3807   32.244   1.1002   40.412   2.5498   26.044   1.9354   63.535   2.0066   51.008   1.8971 12.52667 2.761424 
1 1 1  -22   17    6 o   36.533   1.8944   13.274   0.9721   11.612   1.7848   15.262   2.1350   34.043   2.6214   39.024   2.7355 -4.981213 3.788826 
1 1 1  -22   17    7 o   76.935   1.6291   0.0000   0.0000  ?   ?    59.237   2.5068  ?   ?    76.935   1.6291      ?      ? 
1 1 1  -22   17    8 o   93.539   2.2175   81.782   2.0826  101.281   8.3005   75.252   2.7802  100.366   4.1351   86.712   1.6031 13.65396 4.434989 
1 1 1  -22   17    9 o  121.317   2.3740   0.0000   0.0000  ?   ?   147.465   5.7600  ?   ?   121.317   2.3740      ?      ? 
1 1 1  -22   17   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   17   11 o   52.836   2.0299   29.246   1.1788   25.006   3.7448   31.193   1.7203   49.851   3.7560   55.822   1.5409 -5.970421 4.059751 
1 1 1  -22   17   12 o   35.122   1.5583   12.248   0.7540   13.250   1.7787   11.511   1.3087   36.347   2.4468   33.897   1.9304 2.450336 3.116580 
1 1 1  -22   17   13 o   70.979   1.3650   49.001   1.3116   59.563   3.3331   42.148   2.1627   77.084   2.1620   64.875   1.6668 12.20915 2.729937 
1 1 1  -22   17   14 o   62.968   1.3051   39.156   1.1369   44.569   2.6788   35.165   1.9753   66.683   2.0086   59.253   1.6668 7.429798 2.610116 
1 1 1  -22   17   15 o   80.936   1.4384   64.959   1.6170   72.428   3.7417   59.274   2.8477   84.969   2.2018   76.902   1.8515 8.066147 2.876824 
1 1 1  -22   17   16 o   22.421   2.3481   5.3311   0.6818   7.8305   1.4162   3.0106   1.3148   27.919   2.5363   16.923   3.9524 10.99609 4.696204 
1 1 1  -22   17   17 o   50.490   1.5572   25.117   1.0492   28.026   2.6972   23.264   1.7172   52.806   2.5539   48.174   1.7824 4.632214 3.114350 
1 1 1  -22   17   18 f   46.072   1.6482   21.453   1.0428   20.398   2.3808   22.275   1.8555   45.027   2.6437   47.117   1.9690 -2.089680 3.296422 
1 1 1  -22   17   19 o   34.499   1.9164   12.620   0.8558   9.0071   1.9784   15.375   1.5084   29.856   3.3132   39.142   1.9268 -9.286264 3.832708 
1 1 1  -22   17   20 o   54.316   1.4818   29.702   1.0899   29.285   2.6112   30.001   1.8708   53.946   2.4202   54.687   1.7105 -0.7412338 2.963646 
1 1 1  -22   17   21 o   37.249   1.6524   12.872   0.7976   19.283   2.3163   9.5048   1.2165   43.737   2.6479   30.761   1.9773 12.97631 3.304772 
1 1 1  -22   17   22 o   47.823   1.6520   23.126   1.0566   22.505   2.5897   23.553   1.7848   47.218   2.7423   48.429   1.8427 -1.210571 3.303909 
1 1 1  -22   17   23 o   12.862   3.0967   0.7646   0.8604  -1.8708   1.8524   3.0505   1.6067   8.7940   4.1267   16.930   4.6182 -8.136139 6.193332 
1 1 1  -22   17   24 o   34.713   1.9715   12.206   0.9669   12.909   1.9446   11.511   1.9231   35.717   2.7222   33.709   2.8525 2.008507 3.942939 
1 1 1  -22   17   25 f   23.550   2.8869   5.9540   0.9104   2.2241   1.6343   10.644   2.0552   14.779   4.8196   32.320   3.1794 -17.54105 5.773784 
1 1 1  -22   17   26 o   59.429   1.7731   35.683   1.4728   37.242   3.2717   34.406   2.6788   60.540   2.7021   58.318   2.2967 2.221687 3.546274 
1 1 1  -22   17   27 o   42.538   1.7371   18.304   1.0366   17.470   1.9077   19.295   2.2702   41.521   2.2973   43.554   2.6062 -2.032291 3.474159 
1 1 1  -22   17   28 o   68.793   1.6479   47.973   1.5882   49.038   3.4714   47.075   2.9276   69.417   2.5004   68.169   2.1473 1.248238 3.295867 
1 1 1  -22   17   29 o   25.178   2.5782   6.5860   0.9146   7.0687   1.9569   6.1624   1.7172   26.009   3.7619   24.348   3.5265 1.660812 5.156347 
1 1 1  -22   17   30 o   11.768   3.2030  -0.5308   0.8008   3.5174   2.3101  -2.6788   1.2257   17.730   5.7274   5.8065   2.8694 11.92361 6.405971 
1 1 1  -22   17   31 o   17.109   3.4349   3.3175   0.8734   2.9553   1.8924   3.6280   1.6220   16.251   5.1771   17.966   4.5157 -1.715117 6.869768 
1 1 1  -22   17   32 o   27.998   3.2524   9.2144   1.1428   6.0733   2.5989   11.680   2.0398   22.544   5.7460   33.453   3.0488 -10.90909 6.504763 
1 1 1  -22   17   33 o   42.521   2.2226   18.899   1.3295   19.870   2.8631   18.057   2.4822   43.441   3.2954   41.601   2.9833 1.839619 4.445180 
1 1 1  -22   17   34 f   36.445   2.4539   14.474   1.2069   16.122   2.1627   12.392   2.7310   39.284   2.7526   33.606   4.0633 5.678730 4.907886 
1 1 1  -22   17   35 o   10.566   3.3820  -0.0464   0.8805  -0.0399   1.2626  -0.0614   2.9092   8.7095   3.8119   12.423   5.5876 -3.713992 6.764009 
1 1 1  -22   17   36 o   21.718   3.7750   5.6650   1.0328   5.5388   1.5206   5.9320   3.2195   22.673   3.3535   20.764   6.7645 1.908203 7.550080 
1 1 1  -22   17   37 f   14.284   3.7780   2.3155   0.9950   1.9692   1.6865   2.8140   2.4269   13.287   4.8612   15.281   5.7847 -1.994165 7.556050 
1 1 1  -22   17   38 o   18.365   4.4402   4.5278   1.3874   2.2579   2.3347   7.8520   3.4191   14.032   5.5759   22.698   6.9116 -8.666396 8.880372 
1 1 1  -22   18    1 o  152.785   1.8048  233.812   3.8968  220.376   7.6401  247.800   7.9534  148.303   2.5758  157.266   2.5286 -8.962646 3.609558 
1 1 1  -22   18    2 o   75.515   1.6725   57.100   1.7849   60.457   3.6434   53.877   3.4990   77.691   2.3448   73.339   2.3855 4.351837 3.344963 
1 1 1  -22   18    3 o  101.283   1.6665  103.746   2.2674   97.275   5.4374  108.374   3.8891   98.516   2.7597  104.049   1.8689 -5.532364 3.332949 
1 1 1  -22   18    4 o  194.876   2.7181  381.202   7.4861  400.988   15.369  362.413   14.595  199.802   3.8461  189.950   3.8418 9.852539 5.436185 
1 1 1  -22   18    5 o   27.173   2.4153   7.4366   0.9109   9.6369   1.9323   5.4743   1.7234   30.997   3.1169   23.348   3.6906 7.648647 4.830699 
1 1 1  -22   18    6 o   82.220   2.4621   65.851   2.4159   74.057   7.5018   61.953   3.5635   85.795   4.3720   78.646   2.2655 7.148834 4.924103 
1 1 1  -22   18    7 o   96.372   2.0224   89.435   2.2453  103.578   7.3882   83.260   3.2256  101.546   3.6378   91.199   1.7684 10.34731 4.044900 
1 1 1  -22   18    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   18    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   18   10 o  145.059   2.3106  212.468   3.9257  208.454   11.990  214.422   5.8368  143.818   4.1685  146.301   1.9948 -2.483154 4.621194 
1 1 1  -22   18   11 o   59.655   1.9587   33.557   1.2140   40.827   4.6203   30.966   1.6466   63.693   3.6270   55.617   1.4803 8.075459 3.917455 
1 1 1  -22   18   12 o   85.263   1.3131   72.435   1.5663   77.424   3.4898   68.373   2.8416   87.901   1.9851   82.625   1.7196 5.276077 2.626290 
1 1 1  -22   18   13 o  107.542   1.4681  115.625   2.2094  119.559   4.8722  112.361   4.0427  109.191   2.2310  105.893   1.9089 3.298279 2.936226 
1 1 1  -22   18   14 o  123.168   1.5981  151.935   2.7761  158.487   5.8644  146.046   5.2715  125.672   2.3332  120.664   2.1844 5.007477 3.196184 
1 1 1  -22   18   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   18   16 o   15.502   2.7648   2.4669   0.6793   0.8786   1.4961   3.7878   1.2442   11.617   4.5034   19.387   3.2087 -7.770137 5.529563 
1 1 1  -22   18   17 o   85.367   1.4552   72.897   1.7427   76.382   3.8123   69.962   3.2102   87.221   2.1854   83.513   1.9220 3.708267 2.910368 
1 1 1  -22   18   18 o   65.127   1.3642   42.232   1.2448   46.906   2.7740   38.428   2.2579   68.359   2.0290   61.895   1.8240 6.463531 2.728324 
1 1 1  -22   18   19 o   83.886   1.4905   69.422   1.7270   81.291   4.1134   60.832   2.9768   89.922   2.2872   77.849   1.9119 12.07219 2.981044 
1 1 1  -22   18   20 o   38.252   1.8431   15.093   0.9622   11.846   2.0552   17.953   1.8094   34.243   3.0009   42.261   2.1408 -8.017971 3.686185 
1 1 1  -22   18   21 o   44.935   1.6246   20.142   1.0185   22.183   2.3101   18.533   1.8217   46.933   2.4611   42.938   2.1213 3.995285 3.249165 
1 1 1  -22   18   22 o   39.430   2.0066   15.595   1.1109   17.808   2.4484   13.756   2.0337   41.959   2.9176   36.900   2.7556 5.058456 4.013191 
1 1 1  -22   18   23 o   24.987   2.7323   6.3761   0.9644   6.8291   1.9907   5.9505   1.8708   25.849   3.8506   24.125   3.8774 1.723650 5.464536 
1 1 1  -22   18   24 o   21.781   2.7718   4.9665   0.8317   5.6678   1.6804   4.2793   1.6466   23.548   3.5681   20.014   4.2428 3.533598 5.543660 
1 1 1  -22   18   25 o   43.935   1.9025   19.938   1.1500   15.977   2.4177   23.531   2.1934   39.607   3.0521   48.262   2.2724 -8.655304 3.805089 
1 1 1  -22   18   26 o   48.914   1.7324   24.320   1.1933   22.828   2.4545   25.731   2.3224   47.412   2.5885   50.417   2.3032 -3.004868 3.464870 
1 1 1  -22   18   27 o   51.295   1.6442   26.561   1.1870   23.467   2.2118   30.146   2.5620   48.096   2.2994   54.494   2.3508 -6.398315 3.288376 
1 1 1  -22   18   28 f   60.220   1.7163   36.501   1.4104   39.466   3.4099   34.409   2.4054   62.142   2.7436   58.298   2.0630 3.844151 3.432698 
1 1 1  -22   18   29 o   23.715   2.5371   5.8596   0.8503   6.1594   1.7480   5.5757   1.6558   24.303   3.5961   23.128   3.5797 1.175869 5.074111 
1 1 1  -22   18   30 o   35.021   2.1893   12.403   1.0568   15.314   2.5528   10.346   1.8033   38.350   3.3284   31.692   2.8450 6.657972 4.378586 
1 1 1  -22   18   31 o   16.827   3.8435   3.1065   1.0472   4.3930   2.3593   2.0797   1.8831   19.348   5.7101   14.306   5.1463 5.041705 7.686989 
1 1 1  -22   18   32 o   17.356   3.2490   3.4617   0.8800   1.7050   1.8985   4.9797   1.6404   13.485   5.1129   21.228   4.0102 -7.742408 6.498013 
1 1 1  -22   18   33 o   9.7026   3.1024  -0.7511   0.9289   0.0184   1.8186  -1.5544   1.8985   10.489   4.5830   8.9162   4.1829 1.572659 6.204870 
1 1 1  -22   18   34 o   24.816   3.6341   7.3079   1.2339   6.3560   2.3992   8.3159   2.5405   22.967   5.3228   26.666   4.9491 -3.698641 7.268197 
1 1 1  -22   18   35 o   24.619   3.6493   7.0478   1.1415   6.1624   1.7818   8.6262   3.1764   23.648   3.7673   25.591   6.2512 -1.943184 7.298649 
1 1 1  -22   18   36 o   39.716   2.0060   16.535   1.0481   15.873   1.7080   17.587   2.7126   39.156   2.1811   40.276   3.3675 -1.120579 4.012098 
1 1 1  -22   18   37 o   16.091   3.9674   3.1836   1.0412   2.7371   1.6497   3.9475   2.8232   15.015   4.8389   17.168   6.2887 -2.153160 7.934889 
1 1 1  -22   19    1 o   48.938   2.2713   22.856   1.4766   30.367   3.9905   18.444   2.3439   54.983   3.6289   42.892   2.7323 12.09050 4.542526 
1 1 1  -22   19    2 o   72.069   1.5788   51.986   1.6046   58.181   3.3270   46.215   3.0996   76.215   2.1826   67.922   2.2818 8.292877 3.157573 
1 1 1  -22   19    3 o   51.458   2.0172   26.539   1.4633   26.831   3.0781   26.275   2.7894   51.721   2.9757   51.195   2.7243 0.5263863 4.034409 
1 1 1  -22   19    4 o   71.058   1.8284   50.106   1.8210   59.133   4.0550   42.747   3.3055   76.806   2.6398   65.309   2.5306 11.49675 3.656855 
1 1 1  -22   19    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   19    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   19    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   19    8 o   26.245   3.6193   8.1799   0.8718   4.8968   3.4437   9.2928   1.1674   22.031   6.9804   30.460   1.9162 -8.428673 7.238652 
1 1 1  -22   19    9 o  135.783   1.9998  184.613   3.1751  186.335   9.8120  183.788   4.6940  136.093   3.6049  135.474   1.7324 0.6192932 3.999554 
1 1 1  -22   19   10 o  101.859   1.8799  104.009   2.2510  104.420   6.8936  103.809   3.3423  101.899   3.3826  101.819   1.6413 0.7982635E-01 3.759730 
1 1 1  -22   19   11 o  112.382   1.9929  124.562   2.5042  132.713   8.3558  121.074   3.5758  114.806   3.6391  109.958   1.6260 4.848236 3.985847 
1 1 1  -22   19   12 o  171.936   1.9859  296.176   4.8107  312.158   10.270  282.092   9.0501  176.260   2.9132  167.613   2.6997 8.646912 3.971811 
1 1 1  -22   19   13 o   84.088   1.4643   71.643   1.7120   62.506   3.6250   79.820   3.2440   78.928   2.2964   89.248   1.8174 -10.31992 2.928546 
1 1 1  -22   19   14 o  131.074   2.1328   0.0000   0.0000  ?   ?   172.354   5.5910  ?   ?   131.074   2.1328      ?      ? 
1 1 1  -22   19   15 o   76.346   1.3715   58.540   1.4693   57.130   3.1396   59.781   2.7617   75.464   2.0802   77.227   1.7881 -1.763214 2.743047 
1 1 1  -22   19   16 o   76.240   1.4499   57.412   1.5033   64.060   3.7018   52.866   2.5313   79.862   2.3176   72.619   1.7429 7.243469 2.899809 
1 1 1  -22   19   17 o   36.337   1.7346   13.106   0.8694   14.607   2.0582   12.008   1.5053   38.095   2.7014   34.580   2.1765 3.515293 3.469162 
1 1 1  -22   19   18 o   46.506   1.5863   20.798   0.9936   27.565   2.5958   16.601   1.6097   52.345   2.4796   40.666   1.9792 11.67845 3.172598 
1 1 1  -22   19   19 o  113.138   1.6485  128.768   2.6343  128.800   5.4282  128.738   5.1179  113.132   2.3991  113.145   2.2617 -0.1266479E-01 3.297077 
1 1 1  -22   19   20 o   85.338   1.5189   72.838   1.8247   81.426   3.9414   65.434   3.3976   89.990   2.1899   80.687   2.1054 9.303368 3.037851 
1 1 1  -22   19   21 o   28.933   2.2540   8.4409   0.8981   11.689   1.9937   5.7784   1.6343   34.005   2.9316   23.862   3.4245 10.14274 4.507916 
1 1 1  -22   19   22 o   28.598   2.2286   8.3739   0.8885   6.8874   1.7971   9.8273   1.7572   26.024   3.4529   31.172   2.8185 -5.148890 4.457145 
1 1 1  -22   19   23 o   18.941   3.2729   3.8565   0.8717   3.4283   1.7480   4.2824   1.7388   17.879   4.7903   20.004   4.4610 -2.124540 6.545815 
1 1 1  -22   19   24 o   39.686   1.9462   16.113   1.0767   14.128   2.2579   17.922   2.0582   37.270   3.0291   42.101   2.4444 -4.830540 3.892393 
1 1 1  -22   19   25 o   43.678   1.9851   19.308   1.2049   20.284   2.7402   18.543   2.1504   44.585   3.0730   42.770   2.5139 1.815422 3.970293 
1 1 1  -22   19   26 o   11.998   3.0895   1.2597   0.6793   1.5421   1.4500   1.0107   1.2780   12.799   4.5246   11.196   4.2082 1.603140 6.179038 
1 1 1  -22   19   27 o   27.782   2.8661   8.0221   1.1180   8.9272   2.4607   7.2683   2.0490   29.158   4.2196   26.407   3.8797 2.750677 5.732118 
1 1 1  -22   19   28 o   8.0266   2.6368  -1.0920   0.6936  -1.3486   1.2134  -0.7496   1.6189   6.9441   3.2810   9.1091   4.1286 -2.165029 5.273530 
1 1 1  -22   19   29 o   44.149   1.9668   19.991   1.2260   20.613   2.5559   19.418   2.3562   44.778   2.8540   43.520   2.7071 1.257698 3.933631 
1 1 1  -22   19   30 f   17.604   3.5074   3.1417   0.9717   0.9953   1.6404   6.2607   2.3839   11.804   4.6791   23.404   5.2263 -11.60024 7.014856 
1 1 1  -22   19   31 o   48.966   1.8457   23.830   1.2248   30.569   3.1304   19.498   2.0122   54.290   2.8830   43.641   2.3053 10.64923 3.691362 
1 1 1  -22   19   32 o   18.619   3.7189   3.8683   0.9936   5.6986   2.4914   2.6542   1.6527   21.871   5.6553   15.368   4.8311 6.503011 7.437879 
1 1 1  -22   19   33 o   28.130   3.0975   8.8780   1.1901   10.466   2.4207   7.3421   2.3409   31.048   3.8984   25.213   4.8146 5.835400 6.194985 
1 1 1  -22   19   34 o   18.904   3.6604   4.3694   1.0239   5.0227   1.7664   3.4683   2.4361   20.902   4.3674   16.905   5.8754 3.997631 7.320830 
1 1 1  -22   19   35 o   30.257   3.4870   10.681   1.4859   9.8918   2.7802   11.588   3.1918   29.213   4.7585   31.301   5.0985 -2.088499 6.974082 
1 1 1  -22   19   36 f   24.108   2.9843   6.6232   0.9694   6.1655   1.6988   7.2315   2.2579   23.665   3.5893   24.550   4.7688 -0.8847733 5.968604 
1 1 1  -22   19   37 o   21.667   4.4416   6.5491   1.4454   6.9581   2.8017   6.1133   2.9860   22.639   6.0642   20.694   6.4912 1.944876 8.883158 
1 1 1  -22   20    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   20    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   20    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   20    4 o   81.237   2.1933   0.0000   0.0000  ?   ?    66.125   3.5635  ?   ?    81.237   2.1933      ?      ? 
1 1 1  -22   20    5 o   39.924   1.7520   15.981   0.9796   12.795   1.8616   19.519   2.0675   35.718   2.6060   44.129   2.3425 -8.411015 3.504066 
1 1 1  -22   20    6 o   66.745   1.7428   43.353   1.2173   47.736   4.4605   41.709   1.6742   68.931   3.2355   64.558   1.2967 4.373047 3.485673 
1 1 1  -22   20    7 o   50.834   1.8798   25.230   0.9842   27.507   3.6649   24.395   1.3455   52.298   3.5039   49.370   1.3627 2.928165 3.759526 
1 1 1  -22   20    8 o   21.200   2.9205   6.3244   0.7688  -2.1412   3.0935   9.1238   1.0230   12.216   5.5898   30.185   1.6945 -17.96876 5.840973 
1 1 1  -22   20    9 o   59.034   1.9304   37.180   1.2401   29.712   3.8984   40.664   1.8186   54.332   3.5875   63.736   1.4267 -9.403259 3.860801 
1 1 1  -22   20   10 o   79.542   1.8270   63.100   1.6866   64.604   5.2900   62.395   2.4760   80.145   3.3003   78.939   1.5683 1.205910 3.653941 
1 1 1  -22   20   11 o   50.039   2.0357   26.033   1.0293   23.280   3.6833   27.101   1.4285   48.047   3.8331   52.031   1.3727 -3.983959 4.071462 
1 1 1  -22   20   12 o   54.642   1.3592   28.584   0.9700   36.096   2.6880   24.343   1.5176   59.983   2.2406   49.300   1.5391 10.68234 2.718328 
1 1 1  -22   20   13 o   71.103   1.3629   50.279   1.3208   53.302   3.1887   48.141   2.2548   72.886   2.1875   69.319   1.6264 3.566322 2.725865 
1 1 1  -22   20   14 o  128.479   1.6982  165.527   3.0785  171.857   6.4727  159.787   5.8706  130.801   2.4743  126.157   2.3267 4.644211 3.396395 
1 1 1  -22   20   15 o   35.923   1.6937   13.287   0.8263   10.648   1.8094   15.504   1.5206   32.530   2.7812   39.316   1.9338 -6.786980 3.387432 
1 1 1  -22   20   16 o   19.491   2.5441   4.0308   0.6705   2.5866   1.3455   5.4651   1.3363   15.690   4.2025   23.293   2.8685 -7.603453 5.088129 
1 1 1  -22   20   17 o   47.853   1.5031   22.542   0.9558   25.279   2.4822   20.828   1.5544   50.132   2.4756   45.575   1.7054 4.557648 3.006159 
1 1 1  -22   20   18 o   98.403   1.7505   97.220   2.3723   99.290   5.5050   95.653   4.1687   99.239   2.7736   97.566   2.1364 1.673553 3.500986 
1 1 1  -22   20   19 o   43.112   1.7790   18.634   1.0288   19.188   2.5528   18.260   1.7234   43.591   2.9282   42.632   2.0212 0.9585991 3.558015 
1 1 1  -22   20   20 o   75.568   1.5815   57.786   1.6674   53.474   3.5758   61.554   3.1242   72.865   2.4537   78.270   1.9958 -5.405502 3.162901 
1 1 1  -22   20   21 o   23.877   2.6716   5.8618   0.8754   7.0932   1.8893   4.7985   1.6312   26.402   3.5779   21.351   3.9685 5.051397 5.343205 
1 1 1  -22   20   22 o   52.995   1.5012   28.008   1.0894   30.115   2.6081   26.496   1.8708   54.644   2.3865   51.347   1.8218 3.297539 3.002343 
1 1 1  -22   20   23 o   10.925   3.1267   0.3965   0.7680  -0.3871   1.4254   1.3117   1.6650   9.0607   4.0033   12.789   4.8040 -3.727769 6.253414 
1 1 1  -22   20   24 o   31.354   2.1620   10.231   0.8563   9.1730   2.2579   10.878   1.3793   29.868   3.7798   32.839   2.1001 -2.970701 4.324059 
1 1 1  -22   20   25 o   46.076   1.7269   20.853   1.0900   16.804   1.8278   26.834   2.7003   40.757   2.2424   51.395   2.6270 -10.63743 3.453892 
1 1 1  -22   20   26 o   26.256   2.4485   7.1164   0.9075   7.1209   1.7541   7.1117   1.8801   26.294   3.3355   26.218   3.5854 0.7620621E-01 4.897071 
1 1 1  -22   20   27 o   12.507   3.5429   0.7701   0.9434   2.1074   2.2610  -0.1874   1.6189   15.124   5.6146   9.8894   4.3225 5.234669 7.085750 
1 1 1  -22   20   28 o   27.786   2.5856   8.1384   0.9910   8.8627   1.8248   7.2776   2.1688   29.313   3.1126   26.259   4.1296 3.053202 5.171263 
1 1 1  -22   20   29 o   25.135   3.2362   6.9408   1.1140   5.4313   2.1903   8.5033   2.2671   21.917   5.0899   28.352   3.9982 -6.434853 6.472460 
1 1 1  -22   20   30 o   33.420   2.1654   11.570   1.0117   11.158   1.8432   12.073   2.2426   32.864   2.8043   33.977   3.3001 -1.112949 4.330702 
1 1 1  -22   20   31 o   17.046   3.5795   2.9864   0.9935   0.9062   1.6988   5.9167   2.3931   11.660   4.7087   22.432   5.3927 -10.77198 7.159064 
1 1 1  -22   20   32 o   32.767   2.4423   11.315   1.1238   12.165   2.4576   10.598   2.0705   33.799   3.6357   31.736   3.2621 2.062227 4.884586 
1 1 1  -22   20   33 o   35.902   2.7225   14.046   1.3719   11.919   2.6911   16.257   2.7986   32.942   4.0846   38.862   3.6007 -5.919834 5.445098 
1 1 1  -22   20   34 o   15.480   3.8053   2.4939   1.1684   4.3653   2.1228   0.2028   2.5989   18.789   5.3754   12.170   5.3876 6.619378 7.610590 
1 1 1  -22   20   35 o   22.910   3.4385   6.1605   1.0567   5.4712   1.8401   7.0902   2.4822   21.728   4.3882   24.092   5.2950 -2.364666 6.877018 
1 1 1  -22   20   36 o   26.284   4.0461   8.9882   1.4607   10.107   2.5928   7.5448   3.3454   29.622   4.3763   22.945   6.8068 6.677042 8.092294 
1 1 1  -22   20   37 o   15.746   4.0898   2.3572   1.4784   5.8829   2.7894  -1.6189   3.1457   20.347   6.2523   11.145   5.2739 9.201459 8.179543 
1 1 1  -22   21    1 o   79.874   1.2936   63.834   1.4571   56.681   2.8078   71.550   3.0290   75.225   1.8663   84.523   1.7918 -9.297905 2.587181 
1 1 1  -22   21    2 o   68.653   1.3275   46.881   1.2553   49.686   2.9460   44.799   2.1873   70.417   2.0919   66.890   1.6350 3.526436 2.654998 
1 1 1  -22   21    3 o   27.119   1.7677   7.3763   0.6751   8.4357   1.3978   6.3867   1.3056   29.005   2.4095   25.232   2.5872 3.772507 3.535413 
1 1 1  -22   21    4 o   43.676   1.5376   19.173   0.9455   17.907   1.9446   20.370   1.8401   42.263   2.3005   45.089   2.0405 -2.825809 3.075110 
1 1 1  -22   21    5 o  171.073   2.2324  289.643   4.5638  307.617   13.898  280.854   6.7953  174.726   3.9770  167.421   2.0294 7.304626 4.464868 
1 1 1  -22   21    6 o   67.935   1.7830   44.483   1.2542   50.488   4.6971   42.295   1.7111   70.863   3.3142   65.007   1.3161 5.856316 3.565938 
1 1 1  -22   21    7 o   52.598   1.9475   28.386   1.2227   25.925   3.5512   29.679   1.8647   50.759   3.4981   54.438   1.7127 -3.678642 3.894904 
1 1 1  -22   21    8 o   26.126   2.8591   8.1952   0.6987   4.7278   2.3439   9.6676   0.9953   21.181   5.4894   31.072   1.6017 -9.890932 5.718242 
1 1 1  -22   21    9 o   37.203   1.9955   14.597   0.8107   12.217   2.5774   15.689   1.1827   34.822   3.7008   39.585   1.4939 -4.762550 3.990975 
1 1 1  -22   21   10 o   30.754   2.7482   11.334   0.8036   6.3560   2.5068   13.683   1.1827   24.546   5.2584   36.962   1.5999 -12.41541 5.496384 
1 1 1  -22   21   11 o   30.775   2.8489   9.0730   0.8405   10.635   3.4714   8.5739   1.1090   32.304   5.3730   29.246   1.8959 3.057104 5.697727 
1 1 1  -22   21   12 o  102.004   1.3866  104.468   1.9963   99.364   4.0550  109.418   3.9322   99.535   2.0370  104.472   1.8819 -4.937088 2.773248 
1 1 1  -22   21   13 o   19.614   2.0568   3.1088   0.5462   10.442   1.7879  -0.1167   0.7864   32.223   2.7743   7.0062   3.0372 25.21642 4.113538 
1 1 1  -22   21   14 o  167.230   2.0161  281.820   4.6698  278.532   10.537  284.436   8.3866  166.226   3.1695  168.235   2.4925 -2.008804 4.032143 
1 1 1  -22   21   15 o   94.985   1.9632   0.0000   0.0000  ?   ?    90.526   3.7294  ?   ?    94.985   1.9632      ?      ? 
1 1 1  -22   21   16 o   60.629   1.3704   37.211   1.1575   33.098   2.4545   40.882   2.1903   57.408   2.1378   63.851   1.7152 -6.443470 2.740822 
1 1 1  -22   21   17 o   34.492   1.9244   12.265   0.8655   10.752   2.1473   13.286   1.4500   32.608   3.2927   36.376   1.9931 -3.768021 3.848883 
1 1 1  -22   21   18 o  121.051   1.6776  147.012   2.8380  152.598   6.3007  142.433   5.1640  123.075   2.5597  119.028   2.1692 4.046188 3.355244 
1 1 1  -22   21   19 o   57.638   1.4957   33.117   1.1738   35.147   2.8416   31.688   1.9999   59.087   2.4046   56.189   1.7796 2.898476 2.991471 
1 1 1  -22   21   20 o   99.556   1.5976   98.667   2.2247  114.493   5.0227   86.084   3.9936  106.614   2.3556   92.498   2.1587 14.11516 3.195133 
1 1 1  -22   21   21 f   18.961   2.9091   3.7154   0.7997   6.0826   1.7695   1.7633   1.4592   24.432   3.6212   13.489   4.5541 10.94281 5.818299 
1 1 1  -22   21   22 o   74.382   1.4594   55.627   1.5265   57.025   3.2778   54.408   2.8570   75.226   2.1786   73.537   1.9425 1.689049 2.918882 
1 1 1  -22   21   23 o   14.641   3.4740   2.0467   0.8433   2.9983   1.9538   1.3240   1.4838   16.854   5.2436   12.429   4.5585 4.424548 6.948065 
1 1 1  -22   21   24 o   35.420   2.2283   13.034   1.0602   11.532   2.4791   14.156   1.8524   33.465   3.7041   37.376   2.4781 -3.911278 4.456568 
1 1 1  -22   21   25 o   45.416   1.6610   21.301   1.0324   17.679   2.2456   24.382   1.9108   41.679   2.6939   49.153   1.9437 -7.473160 3.321952 
1 1 1  -22   21   26 o   11.313   3.3191   0.0097   0.8322   2.0736   2.2764  -1.1796   1.3117   15.100   5.6280   7.5271   3.5201 7.572639 6.638195 
1 1 1  -22   21   27 o   15.867   3.5108   2.6501   0.9281   3.6618   1.6988   1.4316   2.0459   18.203   4.6491   13.530   5.2620 4.672592 7.021605 
1 1 1  -22   21   28 o   23.609   3.0835   6.4069   0.9384   4.1349   2.1658   8.1439   1.6558   19.092   5.4193   28.126   2.9435 -9.034327 6.167063 
1 1 1  -22   21   29 o   35.424   1.9745   12.901   0.9814   13.277   2.1320   12.580   1.8186   35.832   2.9750   35.016   2.5968 0.8159370 3.948923 
1 1 1  -22   21   30 o   35.132   2.5336   12.991   1.2472   15.845   2.6696   10.488   2.3409   38.816   3.4387   31.448   3.7219 7.368967 5.067238 
1 1 1  -22   21   31 o   47.424   2.0474   23.184   1.3611   26.588   3.0321   20.410   2.4699   50.486   3.0029   44.362   2.7838 6.123089 4.094715 
1 1 1  -22   21   32 o   20.334   3.5984   4.9261   1.0324   5.5050   1.8248   4.1718   2.3777   22.116   4.2782   18.553   5.7871 3.562979 7.196776 
1 1 1  -22   21   33 o   22.294   3.5186   5.7683   1.0461   6.6816   2.5651   5.1395   1.7664   23.371   5.5608   21.217   4.3127 2.154591 7.037243 
1 1 1  -22   21   34 o   12.290   3.5725   0.1025   1.1321   3.1181   2.4177  -2.5528   2.1289   16.003   5.8237   8.5781   4.1393 7.424541 7.144907 
1 1 1  -22   21   35 o   15.426   4.1327   2.6968   1.1984   1.7295   2.0275   4.0950   2.9307   13.235   5.2160   17.617   6.4118 -4.381637 8.265442 
1 1 1  -22   21   36 o   24.539   3.7894   8.1686   1.3219   10.807   2.2456   4.3930   3.2133   31.291   3.5884   17.787   6.6754 13.50338 7.578722 
1 1 1  -22   22    1 o   29.156   1.7044   8.4653   0.6964   9.3358   1.5483   7.7537   1.2657   30.504   2.5378   27.809   2.2757 2.695574 3.408709 
1 1 1  -22   22    2 o   28.883   1.7505   8.4295   0.7073   7.0441   1.4193   9.8058   1.4100   26.492   2.6786   31.274   2.2544 -4.781477 3.501047 
1 1 1  -22   22    3 o   51.673   1.3471   26.685   0.9758   27.599   2.1350   25.915   1.7971   52.479   2.0342   50.867   1.7665 1.612503 2.694148 
1 1 1  -22   22    4 o   72.749   1.3037   53.010   1.3406   55.665   2.7218   50.433   2.6419   74.545   1.8256   70.953   1.8617 3.591873 2.607478 
1 1 1  -22   22    5 o  106.668   2.1929  113.220   2.4653  117.000   8.7767  111.744   3.4283  107.700   4.0746  105.636   1.6227 2.063499 4.385851 
1 1 1  -22   22    6 o   25.468   3.1187   6.1926   0.7290   7.7353   3.1089   5.7201   0.9523   27.045   5.9104   23.891   1.9930 3.154163 6.237379 
1 1 1  -22   22    7 o   86.238   1.9399   66.927   1.6355   92.074   6.9243   59.151   2.1412   95.607   3.6212   76.868   1.3928 18.73894 3.879807 
1 1 1  -22   22    8 o   39.662   2.2238   15.838   0.8474   15.790   3.3300   15.855   1.1366   39.530   4.2120   39.794   1.4282 -0.2634964 4.447545 
1 1 1  -22   22    9 o   51.559   1.9777   26.427   0.9976   27.322   3.8830   26.118   1.3425   52.040   3.7308   51.078   1.3141 0.9620476 3.955487 
1 1 1  -22   22   10 o   65.772   1.9036   41.396   1.2640   48.147   4.9121   39.057   1.7019   69.088   3.5550   62.456   1.3625 6.632324 3.807107 
1 1 1  -22   22   11 o   47.824   1.6366   20.130   0.8491   30.591   3.2532   16.435   1.1489   55.138   2.9501   40.511   1.4180 14.62653 3.273219 
1 1 1  -22   22   12 o   59.103   1.3235   35.276   1.0689   33.300   2.4668   36.787   1.8862   57.608   2.1410   60.598   1.5563 -2.989426 2.646907 
1 1 1  -22   22   13 o   56.987   1.4017   33.666   1.0344   27.900   2.5467   37.610   1.7418   52.696   2.4164   61.277   1.4213 -8.581142 2.803368 
1 1 1  -22   22   14 o   55.756   1.2781   31.840   0.9534   27.531   2.2364   35.042   1.6620   52.366   2.1354   59.146   1.4050 -6.779564 2.556119 
1 1 1  -22   22   15 o   74.796   1.4373   56.441   1.4890   53.683   3.3147   58.691   2.7034   73.094   2.2674   76.498   1.7669 -3.404732 2.874594 
1 1 1  -22   22   16 o   33.768   2.0004   11.790   0.8455   10.436   2.2579   12.601   1.3517   32.102   3.5167   35.433   1.9074 -3.330334 4.000706 
1 1 1  -22   22   17 o   71.914   1.4345   50.758   1.4106   60.309   3.4744   44.231   2.3747   77.441   2.2433   66.387   1.7885 11.05381 2.868969 
1 1 1  -22   22   18 o   67.445   1.5191   44.976   1.3948   50.541   3.4314   41.165   2.3501   70.854   2.4215   64.036   1.8350 6.817886 3.038181 
1 1 1  -22   22   19 o   43.960   1.6705   18.947   0.9842   22.269   2.5405   16.847   1.6067   46.974   2.7042   40.946   1.9619 6.028309 3.340938 
1 1 1  -22   22   20 o   45.167   1.5157   20.663   0.9554   18.973   2.0398   22.152   1.7971   43.389   2.3506   46.945   1.9141 -3.556084 3.031340 
1 1 1  -22   22   21 o   56.779   1.4292   32.361   1.1446   34.520   2.4238   30.428   2.1688   58.561   2.0695   54.998   1.9718 3.563679 2.858408 
1 1 1  -22   22   22 o   49.715   1.4927   24.904   1.0477   25.172   2.1750   24.656   2.0214   49.960   2.1767   49.470   2.0430 0.4899750 2.985325 
1 1 1  -22   22   23 f   14.438   3.5375   1.9601   0.9049   1.2104   1.9569   2.6051   1.6835   13.149   5.1395   15.726   4.8623 -2.576767 7.075015 
1 1 1  -22   22   24 o   24.472   3.1111   6.5519   1.0048   5.1179   2.2548   7.7046   1.8125   21.532   5.2713   27.412   3.3060 -5.880377 6.222261 
1 1 1  -22   22   25 f   41.242   1.8710   17.260   1.0865   18.748   2.3409   15.971   2.0275   42.870   2.7302   39.615   2.5590 3.254642 3.742011 
1 1 1  -22   22   26 o   12.135   3.4823   0.7962   0.9279   1.2073   2.0060   0.4424   1.7265   13.100   5.1802   11.170   4.6553 1.929666 6.964613 
1 1 1  -22   22   27 o   55.023   1.6730   30.818   1.3016   31.826   2.6358   29.835   2.5713   55.915   2.3569   54.131   2.3750 1.784286 3.346040 
1 1 1  -22   22   28 o   10.146   3.2327  -0.9580   0.9340   0.6513   2.3194  -2.0429   1.5636   12.754   5.3598   7.5392   3.6157 5.214399 6.465373 
1 1 1  -22   22   29 o   29.160   2.5337   8.9576   1.0425   8.8750   2.1596   9.0347   2.0152   28.970   3.7274   29.350   3.4330 -0.3808689 5.067467 
1 1 1  -22   22   30 o   17.035   4.0470   3.1632   1.1522   4.8538   2.6849   1.8924   2.0183   20.036   6.1295   14.035   5.2858 6.001135 8.093904 
1 1 1  -22   22   31 o   12.276   3.4127  -0.0133   0.8727   3.7294   2.5375  -1.9753   1.3302   17.844   6.0054   6.7083   3.2438 11.13554 6.825490 
1 1 1  -22   22   32 o   25.238   3.3259   7.4156   1.1366   9.2805   2.2149   5.4497   2.3347   29.280   3.7823   21.196   5.4717 8.083975 6.651749 
1 1 1  -22   22   33 o   12.924   3.7649   1.2029   1.0482   0.5253   1.7234   2.2548   2.6757   10.877   4.5980   14.972   5.9629 -4.094889 7.529805 
1 1 1  -22   22   34 o   39.981   2.8172   17.774   1.5788   20.847   3.2379   14.850   3.0812   43.623   3.7112   36.338   4.2396 7.284718 5.634473 
1 1 1  -22   22   35 o   20.944   4.1854   5.8850   1.3397   7.0748   2.5252   4.5404   2.8539   23.658   5.4461   18.230   6.3571 5.428679 8.370894 
1 1 1  -22   22   36 o   22.453   6.7572   0.0000   0.0000  ?   ?    7.3544   3.2809  ?   ?    22.453   6.7572      ?      ? 
1 1 1  -22   23    1 o   84.690   1.3219   72.044   1.5747   68.570   3.2870   75.239   3.0228   82.714   1.9870   86.665   1.7440 -3.951561 2.643787 
1 1 1  -22   23    2 o   19.710   2.0788   3.9123   0.5529   5.3975   1.2534   2.7402   0.9892   23.185   2.7030   16.236   3.1591 6.948952 4.157647 
1 1 1  -22   23    3 o   61.990   1.3330   38.529   1.1673   40.790   2.3439   36.286   2.3255   63.806   1.8368   60.174   1.9323 3.631481 2.665988 
1 1 1  -22   23    4 o  123.001   2.4034  144.816   3.3015  172.293   11.397  133.610   4.6479  130.547   4.3652  115.455   2.0129 15.09114 4.806890 
1 1 1  -22   23    5 o  114.053   2.3654  131.012   2.7298  130.781   10.095  131.098   3.7417  113.699   4.4392  114.407   1.6352 -0.7083206 4.730776 
1 1 1  -22   23    6 o   59.520   2.1016   34.577   1.1559   37.693   4.8814   33.611   1.5145   61.095   3.9949   57.944   1.3069 3.150967 4.203238 
1 1 1  -22   23    7 o   35.096   2.0701   13.800   0.7525   9.3020   2.3685   15.895   1.1028   30.349   3.9021   39.843   1.3840 -9.493784 4.140245 
1 1 1  -22   23    8 o   91.834   1.8979   81.691   1.9192   92.612   6.6539   77.264   2.6972   95.840   3.4714   87.829   1.5355 8.010986 3.795823 
1 1 1  -22   23    9 o  127.805   2.5224  158.300   3.2902  179.678   12.515  150.675   4.4636  133.005   4.7048  122.606   1.8203 10.39851 5.044713 
1 1 1  -22   23   10 o   83.011   2.2425   66.480   1.6735   75.147   7.3636   63.931   2.1658   86.118   4.2753   79.904   1.3552 6.214149 4.484942 
1 1 1  -22   23   11 o   34.535   2.6854   11.810   0.8171   12.528   3.6035   11.600   1.0568   35.043   5.1415   34.027   1.5528 1.015514 5.370875 
1 1 1  -22   23   12 f   33.268   1.4561   10.969   0.6391   11.753   1.6620   10.479   1.0383   34.200   2.4297   32.336   1.6055 1.863873 2.912277 
1 1 1  -22   23   13 o   17.278   2.5146   3.0369   0.6045   4.3653   1.3609   1.9753   1.0875   20.795   3.2721   13.760   3.8191 7.035338 5.029153 
1 1 1  -22   23   14 o  126.888   1.6638  162.009   2.9428  160.085   6.4973  163.602   5.3791  126.133   2.5756  127.642   2.1071 -1.508560 3.327659 
1 1 1  -22   23   15 o   21.020   2.9432   5.1192   0.7287   2.9491   2.0920   6.2792   1.1182   17.046   5.4447   24.995   2.2369 -7.948740 5.886305 
1 1 1  -22   23   16 o   91.228   1.4541   83.722   1.8608   82.154   3.9905   85.091   3.4867   90.394   2.2073   92.061   1.8937 -1.667091 2.908299 
1 1 1  -22   23   17 o   68.958   1.3822   47.889   1.3278   46.427   2.9184   49.109   2.4361   67.959   2.1472   69.957   1.7411 -1.998085 2.764418 
1 1 1  -22   23   18 o   33.362   1.9225   10.694   0.8642   14.786   2.2641   8.1684   1.3978   38.248   2.9597   28.476   2.4543 9.771828 3.844949 
1 1 1  -22   23   19 f   70.690   1.4846   49.521   1.4357   55.425   3.4836   45.383   2.4422   74.166   2.3485   67.214   1.8168 6.952477 2.969226 
1 1 1  -22   23   20 o   20.593   2.6802   4.2636   0.7474   6.0580   1.8125   3.0044   1.2718   24.363   3.7198   16.823   3.8598 7.539509 5.360463 
1 1 1  -22   23   21 o   32.790   2.0064   10.802   0.9144   11.824   2.1012   10.015   1.6189   34.112   3.0800   31.469   2.5723 2.642473 4.012826 
1 1 1  -22   23   22 o   16.111   3.2820   2.7657   0.7875   2.9430   1.6404   2.6020   1.5145   16.574   4.7203   15.648   4.5613 0.9261703 6.563998 
1 1 1  -22   23   23 o   21.993   3.2992   5.0921   0.9548   6.2454   2.4084   4.3346   1.5821   23.866   5.1906   20.119   4.0741 3.747257 6.598495 
1 1 1  -22   23   24 o  107.229   1.7574  116.747   2.6648  118.883   5.3668  114.641   5.2931  108.207   2.4799  106.252   2.4908 1.955353 3.514810 
1 1 1  -22   23   25 o   48.408   1.7750   23.869   1.1926   23.648   2.6726   24.048   2.1535   48.110   2.7776   48.705   2.2107 -0.5944099 3.549994 
1 1 1  -22   23   26 o   33.594   2.3016   11.576   1.0815   12.571   2.4177   10.770   1.9569   34.819   3.4718   32.369   3.0227 2.449844 4.603282 
1 1 1  -22   23   27 o   38.433   2.1808   15.233   1.1829   13.799   2.2886   16.767   2.4484   36.544   3.1313   40.322   3.0361 -3.777142 4.361523 
1 1 1  -22   23   28 o   32.843   2.7342   11.565   1.2329   9.8673   2.6726   13.019   2.2886   30.306   4.4095   35.381   3.2343 -5.075630 5.468445 
1 1 1  -22   23   29 o   29.755   2.4050   9.2876   1.0110   9.7597   2.0951   8.8474   1.9538   30.470   3.4380   29.041   3.3639 1.428932 4.809975 
1 1 1  -22   23   30 o   12.885   3.1685   1.2916   0.8095   3.1365   1.6927  -0.3994   1.5514   16.559   4.8206   9.2105   4.1131 7.348163 6.336902 
1 1 1  -22   23   31 o   35.541   2.5574   13.525   1.2794   14.810   2.5436   12.223   2.5743   37.375   3.4029   33.707   3.8187 3.667706 5.114864 
1 1 1  -22   23   32 o   10.448   3.1607   0.2440   0.7762   1.2687   2.0306  -0.3901   1.2564   12.711   5.1418   8.1853   3.6772 4.525398 6.321376 
1 1 1  -22   23   33 o   15.186   3.2834   1.3574   1.0473   6.1870   2.3501  -2.5252   1.8893   22.407   5.3171   7.9642   3.8537 14.44290 6.566726 
1 1 1  -22   23   34 o   14.749   3.3339   2.4579   0.7573   3.4345   1.8924   1.8063   1.2626   16.767   5.1493   12.731   4.2362 4.035592 6.667828 
1 1 1  -22   23   35 o   15.785   4.2170   3.0891   1.2898   3.1764   2.5313   2.9983   2.6296   15.926   5.9351   15.645   5.9923 0.2813025 8.434042 
1 1 1  -22   23   36 o   12.303   4.9881   0.0000   0.0000  ?   ?    1.4254   1.9169  ?   ?    12.303   4.9881      ?      ? 
1 1 1  -22   24    1 o  102.307   1.4245  104.853   2.0584  101.499   3.9690  108.466   4.2762  100.615   1.9724  103.999   2.0559 -3.384247 2.849032 
1 1 1  -22   24    2 o  118.448   1.5978  140.876   2.6643  138.959   5.6125  142.608   5.0719  117.658   2.3851  119.239   2.1268 -1.581276 3.195613 
1 1 1  -22   24    3 o  107.880   1.5660  115.875   2.3624  127.205   5.3023  106.770   4.2609  112.577   2.3550  103.183   2.0647 9.393951 3.131915 
1 1 1  -22   24    4 o   86.853   1.8835   72.290   1.6430   83.611   6.4143   68.392   2.2088   91.057   3.5221   82.649   1.3362 8.407791 3.767093 
1 1 1  -22   24    5 o  109.098   1.8564  114.975   2.1612  130.803   7.8029  108.911   2.9891  113.909   3.4250  104.287   1.4331 9.622490 3.712764 
1 1 1  -22   24    6 o   16.626   3.4272   2.6645   0.6478   0.6789   3.3208   3.1457   0.8049   15.547   6.4664   17.704   2.2731 -2.157031 6.854307 
1 1 1  -22   24    7 o   78.518   1.7172   60.883   1.4472   64.392   5.0749   59.483   2.0244   79.958   3.1735   77.078   1.3132 2.880028 3.434498 
1 1 1  -22   24    8 o   29.536   3.5624   11.636   0.8088   5.0504   3.4468   13.655   1.0568   22.146   6.9796   36.925   1.4310 -14.77917 7.124807 
1 1 1  -22   24    9 o   18.480   3.5276   3.3921   0.6412   2.6819   3.2502   3.5666   0.7987   18.106   6.7297   18.854   2.1182 -0.7476864 7.055143 
1 1 1  -22   24   10 o   21.209   3.4207   5.5643   0.7493   1.4623   3.2840   6.7768   0.9708   16.421   6.5817   25.996   1.8671 -9.574913 6.841424 
1 1 1  -22   24   11 o   53.791   1.6586   26.106   0.9202   36.240   3.6649   22.708   1.2288   59.962   3.0560   47.619   1.2902 12.34288 3.317199 
1 1 1  -22   24   12 o   45.274   1.5436   19.786   0.8308   23.034   2.6204   18.278   1.2165   47.833   2.7391   42.714   1.4240 5.118595 3.087167 
1 1 1  -22   24   13 o   36.289   1.7840   13.617   0.8136   11.904   2.1504   14.660   1.3087   34.343   3.1308   38.235   1.7114 -3.891880 3.567988 
1 1 1  -22   24   14 o  116.664   1.5109  136.652   2.4740  137.988   5.3422  135.500   4.6080  117.157   2.2799  116.171   1.9833 0.9862442 3.021848 
1 1 1  -22   24   15 o   51.529   1.4010   26.598   0.9530   27.000   2.4330   26.339   1.5667   51.802   2.3484   51.255   1.5284 0.5472412 2.801907 
1 1 1  -22   24   16 o   55.561   1.4918   30.576   1.0960   33.193   2.8477   28.938   1.7818   57.412   2.4801   53.710   1.6587 3.701992 2.983644 
1 1 1  -22   24   17 o   12.615   3.3449   1.2262   0.7464   1.3916   2.0797   1.1336   1.1643   13.870   5.3243   11.360   4.0505 2.509903 6.689869 
1 1 1  -22   24   18 o   35.989   1.8655   12.830   0.8842   14.226   2.3286   11.975   1.4254   37.473   3.1070   34.505   2.0655 2.968502 3.730932 
1 1 1  -22   24   19 o   40.608   1.7548   17.332   0.9259   13.455   2.2026   20.143   1.5974   36.439   3.0224   44.777   1.7838 -8.338287 3.509510 
1 1 1  -22   24   20 o   51.614   1.6224   26.107   1.1246   31.156   2.9000   22.908   1.8371   55.509   2.6121   47.718   1.9249 7.791306 3.244772 
1 1 1  -22   24   21 o   13.594   3.1557   1.6026   0.7562   3.1334   1.6650   0.3287   1.3855   17.077   4.7205   10.111   4.1892 6.966020 6.311328 
1 1 1  -22   24   22 o   10.105   3.0146   0.1452   0.7327  -0.2212   1.3363   0.5898   1.6220   8.9762   3.9252   11.235   4.5764 -2.258538 6.029195 
1 1 1  -22   24   23 o   64.896   1.5104   42.651   1.3811   40.649   2.8508   44.532   2.6788   63.378   2.2490   66.413   2.0167 -3.035057 3.020840 
1 1 1  -22   24   24 o   14.966   3.4300   2.3364   0.8331   2.7617   1.7234   1.9384   1.6128   15.999   4.9142   13.933   4.7865 2.065508 6.860021 
1 1 1  -22   24   25 o   14.981   3.4177   2.3709   0.8221   2.3900   1.7080   2.3531   1.5852   15.073   4.9271   14.888   4.7378 0.1849174 6.835419 
1 1 1  -22   24   26 o   25.062   3.2933   6.8684   1.1242   6.3252   2.4299   7.3359   2.0920   23.705   5.2638   26.420   3.9592 -2.714128 6.586617 
1 1 1  -22   24   27 o   28.406   2.6556   8.4751   1.0665   8.7921   2.1688   8.1684   2.0982   28.931   3.7483   27.881   3.7628 1.050068 5.311138 
1 1 1  -22   24   28 o   26.410   3.1332   7.9956   1.0727   10.623   2.0337   5.0627   2.2702   31.930   3.1846   20.890   5.3969 11.04021 6.266406 
1 1 1  -22   24   29 o   52.960   1.9046   29.007   1.4236   28.333   2.9276   29.645   2.7709   52.292   2.7993   53.628   2.5835 -1.335587 3.809238 
1 1 1  -22   24   30 o   47.996   1.8797   23.661   1.2615   22.121   2.2825   25.562   2.8201   46.373   2.4610   49.619   2.8418 -3.245808 3.759301 
1 1 1  -22   24   31 o   13.981   3.6495   1.5783   1.0587   3.6465   2.1903  -0.3564   2.0490   17.428   5.5716   10.534   4.7151 6.893604 7.298966 
1 1 1  -22   24   32 o   16.852   3.9963   3.4086   1.1388   4.1994   2.3040   2.6358   2.2518   18.404   5.6878   15.300   5.6152 3.104122 7.992642 
1 1 1  -22   24   33 o   12.215   3.6012   0.8635   1.0701   1.7725   2.0122  -0.1690   2.2856   13.344   5.2124   11.086   4.9704 2.258033 7.202308 
1 1 1  -22   24   34 f   17.177   3.7545   3.7069   1.0567   4.7493   1.9722   2.5037   2.2764   19.621   5.0081   14.732   5.5949 4.889099 7.508914 
1 1 1  -22   24   35 o   12.992   5.7256   0.0000   0.0000  ?   ?    0.8294   2.8907  ?   ?    12.992   5.7256      ?      ? 
1 1 1  -22   25    1 o  100.907   1.3793  102.307   1.9619   96.703   4.0212  107.646   3.8308   98.189   2.0477  103.625   1.8484 -5.435440 2.758554 
1 1 1  -22   25    2 o   87.294   1.2873   76.041   1.5816   82.855   3.4191   70.177   2.9430   90.909   1.8805   83.678   1.7585 7.230530 2.574628 
1 1 1  -22   25    3 o   73.718   1.7814   55.766   1.6826   49.917   4.3438   59.465   2.7464   70.411   3.0846   77.025   1.7828 -6.614265 3.562737 
1 1 1  -22   25    4 o  163.673   2.3043  262.327   4.2247  290.147   14.211  250.558   6.0119  169.262   4.1980  158.084   1.9015 11.17775 4.608531 
1 1 1  -22   25    5 o  121.973   2.2747  144.546   2.8012  161.861   10.755  138.449   3.7878  126.392   4.2546  117.553   1.6111 8.839401 4.549453 
1 1 1  -22   25    6 o   89.527   1.7943   76.215   1.7304   91.321   6.2699   70.456   2.3900   95.180   3.2937   83.875   1.4247 11.30459 3.588684 
1 1 1  -22   25    7 f   81.316   1.7506   64.206   1.5202   71.829   5.4559   61.262   2.1074   84.416   3.2316   78.216   1.3472 6.199997 3.501113 
1 1 1  -22   25    8 o   42.063   1.8992   18.924   0.8389   15.249   2.7648   20.524   1.2042   38.854   3.5579   45.271   1.3300 -6.417179 3.798373 
1 1 1  -22   25    9 o   61.637   1.4435   36.635   1.0472   42.566   3.3485   33.936   1.5237   65.061   2.5733   58.213   1.3087 6.848301 2.887006 
1 1 1  -22   25   10 o  124.609   2.1176  155.287   3.1999  160.383   9.4495  152.678   4.8384  125.865   3.7538  123.354   1.9612 2.509987 4.235258 
1 1 1  -22   25   11 o   42.581   2.2582   17.901   0.8355   19.049   3.7478   17.572   1.0752   43.275   4.3303   41.887   1.2834 1.387547 4.516490 
1 1 1  -22   25   12 o   48.202   1.3523   23.189   0.8631   23.934   2.2026   22.708   1.4193   48.802   2.2567   47.602   1.4908 1.199974 2.704644 
1 1 1  -22   25   13 f   70.034   1.3163   49.579   1.2221   47.496   3.0351   50.983   2.0459   68.743   2.2076   71.326   1.4342 -2.583076 2.632596 
1 1 1  -22   25   14 f   70.644   1.2256   50.600   1.1891   46.074   2.6696   54.236   2.1443   67.730   1.9707   73.557   1.4575 -5.827332 2.451166 
1 1 1  -22   25   15 o   36.712   1.6703   13.891   0.8146   11.864   1.9292   15.372   1.4100   34.289   2.8131   39.135   1.8015 -4.845478 3.340533 
1 1 1  -22   25   16 o   60.684   1.5068   36.840   1.2309   38.065   3.0351   36.004   2.0705   61.472   2.4687   59.896   1.7284 1.576515 3.013634 
1 1 1  -22   25   17 f   42.847   1.4029   18.591   0.8398   16.632   1.7633   20.373   1.6036   40.654   2.1687   45.041   1.7801 -4.387451 2.805755 
1 1 1  -22   25   18 o   53.837   1.5937   29.079   1.1539   29.857   2.8447   28.548   1.9415   54.372   2.6159   53.302   1.8212 1.069836 3.187458 
1 1 1  -22   25   19 o   71.530   1.4804   51.345   1.4914   55.029   3.2010   48.132   2.7924   73.907   2.1656   69.154   2.0190 4.752800 2.960774 
1 1 1  -22   25   20 o   60.224   1.5218   36.364   1.2601   38.133   2.9614   35.055   2.1934   61.427   2.4105   59.021   1.8581 2.405754 3.043554 
1 1 1  -22   25   21 o   26.668   1.9770   7.2728   0.7347   6.6693   1.5759   7.7998   1.3763   25.581   3.0803   27.756   2.4792 -2.175438 3.954087 
1 1 1  -22   25   22 o   8.5226   2.6258  -1.3344   0.6838  -3.3393   1.2964   0.9032   1.4469   5.6755   2.8292   11.370   4.4244 -5.694241 5.251627 
1 1 1  -22   25   23 o   22.894   3.1585   5.8565   0.9577   4.1779   2.1903   7.1608   1.7019   19.387   5.4329   26.402   3.2231 -7.014727 6.317049 
1 1 1  -22   25   24 o   59.068   1.6417   35.501   1.3660   33.463   2.8078   37.432   2.6604   57.364   2.4474   60.772   2.1888 -3.407902 3.283343 
1 1 1  -22   25   25 o   28.795   2.5590   8.4614   1.0225   10.457   2.4054   6.9857   1.7787   31.631   3.8022   25.959   3.4259 5.672272 5.117972 
1 1 1  -22   25   26 o   34.017   2.0876   11.898   0.9920   9.2774   1.8647   14.878   2.1197   29.965   3.1115   38.068   2.7840 -8.103451 4.175193 
1 1 1  -22   25   27 o   12.119   3.5483   0.5907   0.9594   1.8155   2.3747  -0.2396   1.6097   14.542   5.6662   9.6954   4.2728 4.846872 7.096617 
1 1 1  -22   25   28 o   30.978   2.1714   9.9783   0.9479   10.236   2.0060   9.7474   1.7971   31.302   3.2043   30.653   2.9314 0.6489601 4.342823 
1 1 1  -22   25   29 o   13.909   3.6469   1.7126   0.9932   0.5130   1.8616   3.0843   2.1289   11.363   4.7899   16.454   5.5007 -5.091576 7.293872 
1 1 1  -22   25   30 o   44.649   2.0531   20.604   1.2848   23.916   2.8662   17.913   2.3286   47.808   2.9976   41.489   2.8062 6.318813 4.106158 
1 1 1  -22   25   31 o   14.889   4.0036   2.2933   1.1840   2.8109   2.2149   1.6988   2.5436   15.670   5.5868   14.107   5.7362 1.562877 8.007208 
1 1 1  -22   25   32 o   22.658   3.6912   6.2415   1.1595   7.1455   2.4484   5.4282   2.2026   24.278   5.1935   21.039   5.2467 3.239470 7.382407 
1 1 1  -22   25   33 o   24.753   3.8975   7.5915   1.3288   7.8397   2.5743   7.3267   2.7464   25.422   5.2422   24.083   5.7691 1.339705 7.795088 
1 1 1  -22   25   34 o   37.017   2.6911   15.037   1.3862   11.591   2.4668   19.458   3.1642   32.228   3.8271   41.805   3.7844 -9.577213 5.382252 
1 1 1  -22   25   35 o   31.683   3.9899   0.0000   0.0000  ?   ?    11.443   2.5283  ?   ?    31.683   3.9899      ?      ? 
1 1 1  -22   26    1 o   34.398   1.3968   12.081   0.6564   10.316   1.4561   13.529   1.1950   32.053   2.2715   36.743   1.6262 -4.690750 2.793552 
1 1 1  -22   26    2 o  119.479   1.4621  143.173   2.4696  138.016   4.8384  148.549   5.0442  117.284   2.0627  121.675   2.0728 -4.391479 2.924261 
1 1 1  -22   26    3 o   67.822   1.7026   42.754   1.1307   53.803   4.6602   39.214   1.4930   73.058   3.1894   62.586   1.1928 10.47174 3.405142 
1 1 1  -22   26    4 o   43.158   2.0032   17.952   0.7890   20.321   3.4161   17.240   1.0260   44.820   3.8108   41.496   1.2363 3.324375 4.006378 
1 1 1  -22   26    5 o   87.066   1.8841   73.484   1.6024   82.136   6.3959   70.591   2.1381   90.169   3.5466   83.963   1.2732 6.205612 3.768240 
1 1 1  -22   26    6 o   45.509   2.0995   19.756   0.8075   22.923   3.8339   18.911   1.0230   47.557   4.0308   43.462   1.1769 4.094986 4.199095 
1 1 1  -22   26    7 o   93.671   1.8794   81.876   1.7519  102.648   7.0748   75.040   2.3286  100.783   3.5099   86.558   1.3451 14.22511 3.758823 
1 1 1  -22   26    8 o   51.932   2.0169   26.553   0.9279   28.324   4.0796   26.032   1.2012   52.873   3.8579   50.990   1.1778 1.882717 4.033718 
1 1 1  -22   26    9 o  117.733   2.1650  134.002   2.7837  154.583   9.7935  125.829   3.8891  123.447   3.9667  112.019   1.7359 11.42768 4.329905 
1 1 1  -22   26   10 f   40.221   1.8642   14.980   0.7611   19.317   3.0259   13.523   1.0168   43.702   3.4620   36.740   1.3838 6.961887 3.728320 
1 1 1  -22   26   11 o   34.671   1.6242   12.374   0.7021   11.068   1.8954   13.142   1.1151   33.133   2.8603   36.209   1.5399 -3.075760 3.248493 
1 1 1  -22   26   12 o   64.545   1.2990   41.077   1.1315   46.034   2.8416   37.798   1.8801   67.688   2.0991   61.402   1.5309 6.285244 2.598033 
1 1 1  -22   26   13 o   35.735   1.3991   12.932   0.6905   11.935   1.5329   13.750   1.2564   34.450   2.2249   37.021   1.6969 -2.570889 2.798144 
1 1 1  -22   26   14 o   85.443   1.4117   73.593   1.6790   70.754   3.6895   75.964   3.0812   83.884   2.1992   87.002   1.7708 -3.117874 2.823468 
1 1 1  -22   26   15 o   14.515   2.6921   2.2181   0.5802   0.6912   1.7203   2.9952   0.8755   11.790   4.7478   17.239   2.5393 -5.449230 5.384218 
1 1 1  -22   26   16 o   61.445   1.3602   38.301   1.1316   35.773   2.6604   40.173   1.9692   59.611   2.2314   63.279   1.5559 -3.667549 2.720332 
1 1 1  -22   26   17 o   23.023   2.1294   5.2572   0.6789   7.0195   1.5882   3.9414   1.1858   26.322   3.0169   19.724   3.0059 6.597269 4.258787 
1 1 1  -22   26   18 f   46.576   1.5235   21.362   0.9473   24.413   2.4484   19.437   1.5452   49.171   2.4896   43.981   1.7567 5.190762 3.047015 
1 1 1  -22   26   19 o   58.121   1.5238   33.065   1.1878   39.598   3.0751   28.954   1.9354   62.590   2.4565   53.652   1.8036 8.937134 3.047552 
1 1 1  -22   26   20 o   9.3495   2.7438  -0.4516   0.6970  -2.4914   1.6435   1.0506   1.2104   7.5171   3.6297   11.182   4.1156 -3.664711 5.487514 
1 1 1  -22   26   21 o   13.815   3.2276   1.8311   0.7534   2.8047   1.6343   0.9984   1.3978   16.168   4.7465   11.463   4.3751 4.704658 6.455281 
1 1 1  -22   26   22 o   18.515   3.2440   3.6900   0.8322   4.3407   1.9261   3.1949   1.4653   19.874   4.8760   17.156   4.2799 2.717302 6.487948 
1 1 1  -22   26   23 o   64.286   1.6760   41.995   1.5182   41.635   3.1826   42.323   2.9030   63.972   2.4875   64.600   2.2469 -0.6280861 3.352073 
1 1 1  -22   26   24 o   37.546   1.9712   14.371   1.0362   17.732   2.2303   11.455   1.9354   41.664   2.6765   33.429   2.8948 8.235203 3.942491 
1 1 1  -22   26   25 o   18.632   3.8572   3.8778   1.0577   4.1503   2.5160   3.6803   1.8248   19.114   5.9511   18.149   4.9088 0.9644794 7.714386 
1 1 1  -22   26   26 f   33.510   2.1390   11.553   1.0093   12.727   2.1750   10.537   1.8831   35.063   3.1015   31.956   2.9464 3.106367 4.277948 
1 1 1  -22   26   27 o   15.054   3.8204   2.3361   1.0317   2.2057   2.2641   2.4453   1.8954   15.000   5.6085   15.108   5.1891 -0.1078520 7.640801 
1 1 1  -22   26   28 f   18.485   3.2014   3.9402   0.8388   3.0013   1.8708   4.7032   1.5206   16.244   5.1448   20.725   3.8113 -4.480280 6.402759 
1 1 1  -22   26   29 o   34.105   2.8388   12.750   1.3057   10.807   2.9430   14.300   2.3470   31.271   4.7057   36.940   3.1768 -5.669691 5.677588 
1 1 1  -22   26   30 o   15.660   4.0029   2.7395   1.1370   2.8907   2.0582   2.5528   2.5405   15.832   5.4087   15.489   5.9023 0.3429918 8.005699 
1 1 1  -22   26   31 o   37.727   2.4493   15.256   1.3024   14.463   2.4576   16.149   2.7709   36.778   3.3411   38.676   3.5822 -1.898384 4.898519 
1 1 1  -22   26   32 o   15.192   4.2377   2.5500   1.3368   2.4545   2.5620   2.6542   2.7955   14.960   5.8736   15.424   6.1101 -0.4642267 8.475348 
1 1 1  -22   26   33 o   14.475   4.0408   1.6868   1.2581  -0.4516   2.1473   4.7124   3.0382   10.424   4.7348   18.526   6.5494 -8.102263 8.081607 
1 1 1  -22   26   34 o   17.417   3.7316   3.0636   1.2315  -0.7004   2.1842   7.9288   2.8232   10.193   4.6777   24.640   5.8154 -14.44766 7.463252 
1 1 1  -22   27    1 o  120.907   1.5212  147.330   2.5872  131.285   5.2132  163.138   5.1364  114.317   2.2801  127.497   2.0143 -13.17995 3.042441 
1 1 1  -22   27    2 o   33.683   2.0780   11.907   0.7394   10.337   2.4791   12.574   1.0537   31.941   3.8808   35.425   1.4872 -3.484175 4.155993 
1 1 1  -22   27    3 o   34.891   1.8751   10.497   0.5784   15.876   2.8140   9.1054   0.7281   39.625   3.5507   30.156   1.2072 9.469673 3.750279 
1 1 1  -22   27    4 o  111.680   1.9636  114.385   2.1379  150.393   8.9610  103.102   2.8078  121.907   3.6753  101.453   1.3838 20.45406 3.927212 
1 1 1  -22   27    5 o   40.960   1.7452   16.955   0.6781   16.693   2.6941   17.043   0.9062   40.658   3.3132   41.261   1.0982 -0.6035461 3.490441 
1 1 1  -22   27    6 f   34.279   1.7950   11.138   0.6021   13.299   2.4453   10.432   0.7987   36.280   3.3700   32.277   1.2373 4.003258 3.589994 
1 1 1  -22   27    7 o   55.137   1.9117   28.588   0.9642   34.698   4.2486   26.794   1.2472   58.547   3.6283   51.728   1.2056 6.819084 3.823390 
1 1 1  -22   27    8 o   82.861   1.8837   63.931   1.6155   81.522   6.2546   57.806   2.1780   89.766   3.4838   75.955   1.4338 13.81129 3.767320 
1 1 1  -22   27    9 o   21.217   3.5776   4.6902   0.6039   4.2025   3.4038   4.7954   0.7342   20.566   6.9554   21.867   1.6788 -1.301193 7.155133 
1 1 1  -22   27   10 o   97.064   1.9661   92.983   2.0770   99.987   7.1854   90.135   2.9215   99.307   3.6178   94.821   1.5405 4.486649 3.932106 
1 1 1  -22   27   11 o   26.115   1.9087   6.4393   0.5587   8.0671   1.9476   5.7846   0.7834   28.215   3.4514   24.015   1.6309 4.199984 3.817332 
1 1 1  -22   27   12 f   39.848   1.5871   15.365   0.7459   17.790   2.3747   14.254   1.0875   41.987   2.8279   37.710   1.4419 4.277050 3.174251 
1 1 1  -22   27   13 o   70.181   1.3820   48.427   1.2557   53.867   3.4191   45.269   1.9845   73.164   2.3366   67.198   1.4766 5.966652 2.764083 
1 1 1  -22   27   14 o   38.604   1.6219   14.782   0.7811   15.775   2.2333   14.248   1.2012   39.522   2.8254   37.687   1.5936 1.834862 3.243870 
1 1 1  -22   27   15 o   27.851   2.3919   8.5987   0.7031   6.4297   2.1258   9.6706   1.0506   24.664   4.4743   31.037   1.6925 -6.372894 4.783744 
1 1 1  -22   27   16 f   35.777   1.7878   13.101   0.7875   12.303   2.2026   13.544   1.2257   34.824   3.1625   36.729   1.6686 -1.904247 3.575683 
1 1 1  -22   27   17 o   26.852   2.0008   7.1032   0.7013   8.1899   1.8985   6.4666   1.1121   28.371   3.3459   25.334   2.1948 3.036503 4.001508 
1 1 1  -22   27   18 o   42.985   1.6134   18.428   0.8999   19.587   2.4054   17.735   1.4377   43.966   2.7355   42.003   1.7114 1.962635 3.226735 
1 1 1  -22   27   19 o   55.412   1.4854   30.592   1.0678   32.566   2.8570   29.414   1.7050   56.719   2.5185   54.105   1.5756 2.613979 2.970776 
1 1 1  -22   27   20 o   31.231   2.2555   9.8808   0.9214   10.396   2.4146   9.5631   1.4899   31.738   3.8040   30.725   2.4246 1.012835 4.510972 
1 1 1  -22   27   21 o   30.305   2.3089   9.3561   0.9519   9.8365   2.2979   9.0163   1.6251   30.850   3.7242   29.760   2.7303 1.090002 4.617840 
1 1 1  -22   27   22 o   34.042   2.0431   11.649   0.9617   13.695   2.2825   10.159   1.6620   36.514   3.1255   31.570   2.6321 4.943274 4.086200 
1 1 1  -22   27   23 o   31.645   2.2651   10.076   0.9732   11.839   2.4330   8.8996   1.6220   33.779   3.6014   29.511   2.7482 4.268190 4.530208 
1 1 1  -22   27   24 o   16.803   3.1100   3.0704   0.7442   2.5098   1.3517   3.7571   1.6558   15.170   4.2734   18.436   4.5195 -3.266281 6.219951 
1 1 1  -22   27   25 o   30.466   2.6653   9.6486   1.1377   11.280   2.5436   8.3282   2.0582   32.727   3.8861   28.205   3.6488 4.522188 5.330612 
1 1 1  -22   27   26 o   36.195   1.9973   13.511   1.0217   12.770   1.9968   14.288   2.0920   35.174   2.8385   37.216   2.8106 -2.042633 3.994562 
1 1 1  -22   27   27 o   18.601   3.6952   4.0063   1.0118   4.0274   1.9814   3.9844   2.0675   18.673   5.1442   18.529   5.3062 0.1438656 7.390389 
1 1 1  -22   27   28 o   22.820   3.3842   5.9385   1.0571   5.5972   2.0705   6.2945   2.1596   22.113   4.8157   23.527   4.7560 -1.414644 6.768340 
1 1 1  -22   27   29 o   41.792   2.3327   18.511   1.3454   18.023   3.0382   18.899   2.4146   41.001   3.7050   42.583   2.8351 -1.581726 4.665302 
1 1 1  -22   27   30 o   41.123   2.2002   17.947   1.2673   21.206   2.5928   14.832   2.4791   44.946   2.8843   37.300   3.3232 7.645645 4.400327 
1 1 1  -22   27   31 o   29.593   2.7929   9.5516   1.1510   7.3851   2.0582   12.300   2.6112   25.812   3.9869   33.373   3.9121 -7.560888 5.585716 
1 1 1  -22   27   32 o   20.129   3.7109   4.7178   1.2692   0.8540   2.3439   9.2805   2.7679   12.474   5.3211   27.784   5.1740 -15.30998 7.421859 
1 1 1  -22   27   33 o   48.154   2.4634   25.351   1.6661   24.450   3.0966   26.401   3.6065   47.492   3.2601   48.816   3.6940 -1.323948 4.926879 
1 1 1  -22   27   34 o   7.3684   3.6842   0.0000   0.0000  ?   ?   -5.2931   2.2856  ?   ?    7.3684   3.6842      ?      ? 
1 1 1  -22   28    1 o   59.843   1.1761   36.007   0.9875   34.456   2.0951   37.389   1.8678   58.609   1.7874   61.078   1.5290 -2.469353 2.352138 
1 1 1  -22   28    2 o   14.766   4.0431   0.4713   1.2017   4.0765   3.3116  -1.5821   1.8862   20.299   6.8606   9.2325   4.2800 11.06655 8.086191 
1 1 1  -22   28    3 o   96.546   2.0330   89.690   1.9196  103.148   7.7107   85.229   2.5559  100.857   3.8226   92.235   1.3855 8.621819 4.065966 
1 1 1  -22   28    4 o   41.163   2.2867   15.361   0.6474   20.039   3.9537   14.445   0.7741   44.340   4.4584   37.987   1.0190 6.353058 4.573313 
1 1 1  -22   28    5 o   56.810   1.8606   27.581   0.7677   41.214   4.5988   24.849   0.9216   63.792   3.6045   49.828   0.9248 13.96393 3.721243 
1 1 1  -22   28    6 o   48.676   2.1167   21.660   0.7753   27.842   4.2916   20.297   0.9462   52.325   4.1009   45.027   1.0507 7.297874 4.233365 
1 1 1  -22   28    7 o   38.926   2.1232   11.627   0.5407   21.848   3.8246   9.9441   0.6298   46.335   4.1272   31.518   0.9991 14.81674 4.246387 
1 1 1  -22   28    8 o   53.031   1.8655   25.783   0.8682   33.374   4.0796   23.731   1.1028   57.381   3.5548   48.681   1.1327 8.700230 3.730937 
1 1 1  -22   28    9 o   83.160   1.9556   68.146   1.5451   73.034   6.2822   66.552   2.0490   84.812   3.7036   81.507   1.2570 3.304512 3.911117 
1 1 1  -22   28   10 o   21.894   3.0794   5.6162   0.5455   3.7816   2.5467   6.1163   0.6943   19.085   5.9964   24.703   1.4052 -5.618246 6.158861 
1 1 1  -22   28   11 f   70.149   1.3565   49.034   1.2287   50.992   3.2932   47.868   1.9599   71.191   2.3129   69.107   1.4180 2.083961 2.713011 
1 1 1  -22   28   12 o   49.658   1.2143   22.956   0.7553   31.617   2.3009   18.724   1.1244   56.089   2.0511   43.228   1.3005 12.86152 2.428669 
1 1 1  -22   28   13 o   77.485   1.2647   59.577   1.3290   64.573   3.2686   56.153   2.2395   80.143   2.0392   74.827   1.4964 5.315521 2.529391 
1 1 1  -22   28   14 o   53.792   1.2732   28.276   0.9088   33.015   2.3931   25.375   1.4653   57.285   2.0887   50.299   1.4566 6.985924 2.546493 
1 1 1  -22   28   15 o   32.010   1.8996   10.241   0.7359   10.718   2.1873   9.9994   1.1090   32.470   3.3681   31.550   1.7575 0.9194050 3.799103 
1 1 1  -22   28   16 o   26.474   2.4979   7.6475   0.7675   5.9443   2.0705   8.6507   1.2196   23.636   4.5421   29.312   2.0803 -5.675978 4.995827 
1 1 1  -22   28   17 o   38.751   1.8206   15.021   0.9083   15.904   2.4576   14.503   1.4408   39.541   3.1077   37.961   1.8977 1.579712 3.641269 
1 1 1  -22   28   18 f   30.239   1.9310   9.1464   0.8047   10.291   1.9139   8.3159   1.3885   31.803   3.0089   28.675   2.4212 3.127474 3.862093 
1 1 1  -22   28   19 o   42.662   1.6070   18.242   0.9252   19.354   2.2856   17.486   1.5544   43.667   2.6171   41.658   1.8657 2.008968 3.214023 
1 1 1  -22   28   20 o   18.501   3.0496   3.7311   0.7789   3.3147   1.7265   4.0735   1.4193   17.445   4.8000   19.556   3.7629 -2.111418 6.099169 
1 1 1  -22   28   21 o   16.631   3.4543   2.9803   0.9014   1.6036   2.3501   3.8369   1.4623   14.415   5.6326   18.847   4.0003 -4.432054 6.908629 
1 1 1  -22   28   22 o   29.996   2.1026   9.2872   0.8578   8.8013   1.9999   9.6522   1.5022   29.183   3.4264   30.808   2.4380 -1.625376 4.205276 
1 1 1  -22   28   23 o   15.004   3.6723   2.1970   0.9065   3.2102   2.3224   1.5483   1.4868   17.219   5.7453   12.789   4.5756 4.429869 7.344686 
1 1 1  -22   28   24 o   24.267   3.2792   6.4167   1.0662   7.2376   2.4576   5.7876   1.8831   25.485   4.9999   23.049   4.2442 2.436152 6.558376 
1 1 1  -22   28   25 o   27.346   2.5827   7.8766   0.9904   7.5725   2.1043   8.1469   1.8708   26.740   3.9348   27.952   3.3465 -1.212229 5.165481 
1 1 1  -22   28   26 o   26.675   3.3929   8.0155   1.2239   11.412   2.5989   4.9920   2.3132   32.692   3.9748   20.658   5.4998 12.03424 6.785781 
1 1 1  -22   28   27 o   9.6054   3.0146  -0.5987   0.8589  -1.8217   1.8924   0.4178   1.5729   8.6980   4.1053   10.513   4.4157 -1.814642 6.029281 
1 1 1  -22   28   28 o   17.493   3.6654   3.4037   1.0553   5.5112   2.2118   1.4807   2.0183   21.740   5.1579   13.246   5.2092 8.494386 7.330775 
1 1 1  -22   28   29 o   17.305   4.2719   3.4972   1.3138   4.9521   2.7832   2.1965   2.4883   19.769   6.2766   14.841   5.7966 4.927558 8.543783 
1 1 1  -22   28   30 o   16.181   3.3045   2.2194   1.0303   6.4850   2.3071  -1.2227   1.8616   23.312   5.0888   9.0490   4.2169 14.26346 6.608968 
1 1 1  -22   28   31 o   12.517   3.6929   1.1213   1.0664   0.8724   1.8893   1.4438   2.4484   11.662   4.8656   13.373   5.5566 -1.710835 7.385782 
1 1 1  -22   28   32 o   11.289   3.3858   0.6466   0.9116   0.0922   1.5790   1.4039   2.1565   9.7440   4.2638   12.834   5.2606 -3.090271 6.771546 
1 1 1  -22   28   33 o   25.618   4.2357   8.6701   1.5165   6.9857   2.9123   10.500   3.1642   22.623   6.2384   28.614   5.7314 -5.990929 8.471461 
1 1 1  -22   29    1 o   95.423   2.0017   91.669   2.2185   92.344   6.9059   91.349   3.2686   95.422   3.6186   95.425   1.7127 -0.3486633E-02 4.003426 
1 1 1  -22   29    2 o   46.588   1.8855   22.689   0.7621   20.389   3.2532   23.393   0.9953   44.837   3.6278   48.339   1.0295 -3.501629 3.771083 
1 1 1  -22   29    3 o   13.563   3.0013   1.6087   0.3900   0.1382   2.7433   1.8524   0.4547   13.537   5.7648   13.590   1.6728 -0.5322838E-01 6.002629 
1 1 1  -22   29    4 o   77.698   2.1009   52.920   1.2052   75.212   6.9949   48.280   1.4561   85.955   4.0690   69.442   1.0484 16.51259 4.201880 
1 1 1  -22   29    5 o   30.605   2.8389   9.4870   0.4325   9.9195   3.3024   9.4218   0.4977   30.526   5.6196   30.684   0.8110 -0.1574669 5.677842 
1 1 1  -22   29    6 o  112.651   2.1018  120.674   2.1569  143.223   9.4771  114.030   2.7924  118.619   3.9948  106.682   1.3088 11.93707 4.203688 
1 1 1  -22   29    7 o   88.083   1.9509   73.692   1.4893   86.990   6.9089   70.038   1.8985   92.538   3.7330   83.628   1.1351 8.910538 3.901763 
1 1 1  -22   29    8 o   12.254   3.5648   0.7208   0.3586   1.3056   3.5144   0.6543   0.3994   16.509   6.7326   7.9983   2.3457 8.510966 7.129503 
1 1 1  -22   29    9 o   72.825   1.9635   51.956   1.2083   56.340   5.6218   50.756   1.5391   74.455   3.7753   71.195   1.0809 3.259392 3.926970 
1 1 1  -22   29   10 o   39.464   2.3217   14.354   0.6539   18.171   3.8062   13.563   0.7895   42.124   4.5178   36.803   1.0726 5.321583 4.643389 
1 1 1  -22   29   11 o   55.173   1.2332   28.732   0.7735   35.647   2.6419   25.869   1.0936   59.522   2.2193   50.825   1.0759 8.696899 2.466320 
1 1 1  -22   29   12 o   37.399   1.5486   14.464   0.6599   13.041   2.0337   15.148   0.9769   35.918   2.8310   38.879   1.2563 -2.960869 3.097207 
1 1 1  -22   29   13 o   12.106   2.7882   1.1495   0.4971   2.7771   1.5667   0.3932   0.7281   16.204   4.6124   8.0084   3.1339 8.195646 5.576331 
1 1 1  -22   29   14 o   18.261   2.7280   3.8266   0.6172   2.1780   1.7541   4.7217   0.9523   14.871   4.9931   21.651   2.1992 -6.779864 5.455967 
1 1 1  -22   29   15 o   37.033   1.4405   13.620   0.6957   14.626   1.8493   13.013   1.1151   38.062   2.4294   36.004   1.5486 2.058533 2.880994 
1 1 1  -22   29   16 o   11.562   2.6762   0.7129   0.5369   2.9983   1.5329  -0.5192   0.8264   16.722   4.4885   6.4012   2.9155 10.32102 5.352316 
1 1 1  -22   29   17 o   24.436   2.3155   5.7687   0.6838   7.1885   2.1412   5.1026   1.0045   26.392   4.0564   22.480   2.2343 3.912413 4.631052 
1 1 1  -22   29   18 f   25.512   2.8309   7.0575   0.8606   6.0826   2.3316   7.6278   1.3640   23.591   5.0868   27.434   2.4859 -3.842297 5.661760 
1 1 1  -22   29   19 o   43.111   1.6325   18.633   0.9635   20.115   2.3101   17.572   1.6527   44.497   2.5959   41.725   1.9805 2.771217 3.265090 
1 1 1  -22   29   20 o   38.282   1.7858   14.767   0.9485   16.186   2.1934   13.686   1.6712   39.826   2.7537   36.738   2.2744 3.087795 3.571571 
1 1 1  -22   29   21 o   22.172   3.2490   5.3709   0.8795   5.0043   2.5283   5.5665   1.3486   21.024   5.8192   23.319   2.8916 -2.295578 6.498021 
1 1 1  -22   29   22 o   54.298   1.5768   30.038   1.1892   28.941   2.6327   30.941   2.1688   53.298   2.4698   55.298   1.9610 -1.999722 3.153660 
1 1 1  -22   29   23 f   13.976   3.3662   1.9628   0.8048   1.4346   1.9200   2.3439   1.3855   13.253   5.1091   14.700   4.3845 -1.446901 6.732477 
1 1 1  -22   29   24 o   15.589   3.5029   2.4440   0.9791   0.3717   2.4422   3.8308   1.6343   12.618   5.4084   18.560   4.4531 -5.941827 7.005804 
1 1 1  -22   29   25 o   42.978   1.9686   19.285   1.1692   16.951   2.5283   21.292   2.1750   40.352   3.1328   45.604   2.3846 -5.252201 3.937103 
1 1 1  -22   29   26 o   17.854   3.9440   3.7075   1.0999   3.7355   2.3747   3.6833   2.0490   17.892   5.8095   17.815   5.3358 0.7759666E-01 7.888019 
1 1 1  -22   29   27 o   17.442   3.8243   3.2370   1.1318   5.8829   2.5190   1.0783   2.0552   22.226   5.6522   12.658   5.1530 9.568062 7.648613 
1 1 1  -22   29   28 o   28.204   2.7705   8.5855   1.1006   7.7937   2.0582   9.4955   2.3654   26.860   3.8315   29.548   4.0028 -2.687756 5.540959 
1 1 1  -22   29   29 f   49.416   2.0998   25.861   1.4426   24.112   3.1304   27.356   2.6757   47.573   3.2900   51.259   2.6100 -3.685726 4.199573 
1 1 1  -22   29   30 o   44.286   2.3734   21.063   1.4637   22.195   3.2963   20.158   2.6327   45.047   3.6587   43.525   3.0243 1.521542 4.746865 
1 1 1  -22   29   31 o   14.909   3.9773   2.4665   1.1130   2.2948   1.8801   2.7156   2.7279   14.273   5.1413   15.546   6.0698 -1.272636 7.954574 
1 1 1  -22   29   32 o   39.212   2.4909   16.727   1.3525   15.486   2.3777   18.364   3.1365   37.904   3.1365   40.519   3.8704 -2.614788 4.981732 
1 1 1  -22   29   33 o   36.400   4.1606   0.0000   0.0000  ?   ?    15.240   3.0290  ?   ?    36.400   4.1606      ?      ? 
1 1 1  -22   30    1 o   75.062   1.9554   54.897   1.2978   60.552   5.7723   53.256   1.6742   77.201   3.7385   72.922   1.1480 4.279396 3.910744 
1 1 1  -22   30    2 o   40.683   2.2808   14.589   0.5459   20.128   3.9752   13.707   0.6328   44.358   4.4808   37.008   0.8550 7.350304 4.561603 
1 1 1  -22   30    3 o   43.247   2.1557   16.748   0.5110   22.134   3.9567   15.950   0.5868   46.569   4.2483   39.925   0.7348 6.644005 4.311338 
1 1 1  -22   30    4 o   20.151   4.7931   3.6623   1.7732   6.0180   3.1549   0.6390   4.0489   23.583   6.4886   16.718   7.0565 6.865143 9.586223 
1 1 1  -22   30    5 o   42.828   3.1644   18.729   1.8979   18.343   3.4929   19.188   4.1564   42.419   4.1171   43.236   4.8066 -0.8168411 6.328809 
1 1 1  -22   30    6 o   41.819   3.5982   18.073   2.1112   19.114   4.0335   16.930   4.4298   43.182   4.6704   40.456   5.4749 2.726597 7.196328 
1 1 1  -22   30    7 o   29.924   4.6788   9.7832   1.9329   11.299   3.8339   8.2422   3.8984   32.438   6.1330   27.410   7.0677 5.027521 9.357670 
1 1 1  -22   30    8 o   32.006   4.2446   10.755   1.8657   7.8858   3.3853   14.279   4.1564   26.919   6.3777   37.092   5.6028 -10.17305 8.489162 
1 1 1  -22   30    9 o   25.852   4.3843   7.3670   1.7973   11.474   3.1703   1.9907   4.1503   33.399   4.7461   18.305   7.3731 15.09452 8.768544 
1 1 1  -22   30   10 o   45.349   2.1161   16.864   0.4678   26.782   4.2762   15.646   0.5253   51.155   4.1797   39.543   0.6642 11.61163 4.232157 
1 1 1  -22   30   11 o   44.602   1.4228   19.241   0.6198   21.642   2.4791   18.441   0.8264   46.289   2.6779   42.915   0.9628 3.373459 2.845686 
1 1 1  -22   30   12 o   61.293   1.4169   37.039   0.9626   39.721   3.2532   35.912   1.3670   62.717   2.5936   59.869   1.1417 2.847767 2.833749 
1 1 1  -22   30   13 o   22.056   2.3899   4.6952   0.5313   5.8460   2.0122   4.2824   0.7219   23.467   4.4485   20.645   1.7484 2.821854 4.779775 
1 1 1  -22   30   14 o   14.844   2.9719   2.2296   0.6180   0.9431   2.1750   2.7402   0.8632   13.230   5.3340   16.459   2.6224 -3.228559 5.943785 
1 1 1  -22   30   15 o   11.756   3.1108   0.5397   0.5356   3.1273   2.1842  -0.3011   0.7096   17.301   5.5671   6.2112   2.7776 11.09015 6.221530 
1 1 1  -22   30   16 o   13.884   2.6246   1.9618   0.6004   0.1720   1.6251   3.0106   0.9523   10.547   4.4621   17.221   2.7649 -6.674137 5.249267 
1 1 1  -22   30   17 f   23.443   2.1154   5.6276   0.6714   5.4620   1.5974   5.7477   1.1581   23.067   3.4626   23.819   2.4311 -0.7520924 4.230820 
1 1 1  -22   30   18 o   38.962   1.6117   15.311   0.8407   15.667   2.0890   15.071   1.4070   39.253   2.6609   38.670   1.8192 0.5832481 3.223309 
1 1 1  -22   30   19 o   30.652   2.1517   9.6245   0.8763   9.6522   2.1934   9.6061   1.4592   30.542   3.5908   30.761   2.3718 -0.2195702 4.303415 
1 1 1  -22   30   20 o   45.196   1.6954   20.826   1.0713   19.913   2.3071   21.618   1.9999   44.201   2.6097   46.190   2.1648 -1.989437 3.390752 
1 1 1  -22   30   21 o   31.812   2.0076   10.051   0.8763   13.038   2.1596   8.0118   1.4746   35.613   3.0321   28.011   2.6321 7.601421 4.015149 
1 1 1  -22   30   22 o   16.051   3.4369   2.7614   0.8959   1.3332   2.2979   3.6741   1.4684   13.772   5.5115   18.331   4.1078 -4.558791 6.873863 
1 1 1  -22   30   23 o   43.315   1.7906   19.075   1.0868   20.794   2.4115   17.664   1.9784   45.022   2.6781   41.607   2.3775 3.415665 3.581162 
1 1 1  -22   30   24 o   28.859   2.7940   8.9493   1.1045   8.0671   2.4668   9.6645   1.9999   27.292   4.5194   30.427   3.2864 -3.135101 5.587934 
1 1 1  -22   30   25 o   17.108   3.2556   3.0843   0.9526   5.8399   1.9507   0.4547   1.8616   22.892   4.4184   11.324   4.7825 11.56778 6.511109 
1 1 1  -22   30   26 o   42.405   2.0592   18.143   1.2000   23.986   2.9399   14.113   2.0275   47.906   3.0684   36.905   2.7470 11.00073 4.118380 
1 1 1  -22   30   27 o   32.740   2.5554   11.474   1.1742   13.167   2.3716   9.8150   2.3255   35.278   3.3612   30.202   3.8499 5.076002 5.110712 
1 1 1  -22   30   28 o   20.475   3.3319   4.8049   1.0648   1.7449   1.9937   8.3128   2.2856   13.487   5.2048   27.462   4.1614 -13.97440 6.663872 
1 1 1  -22   30   29 o   21.243   4.1504   5.7235   1.2883   5.5388   2.7003   5.8921   2.4637   20.733   6.1056   21.752   5.6235 -1.018524 8.300725 
1 1 1  -22   30   30 o   18.739   3.8152   4.4131   1.0944   5.1364   1.9692   3.5082   2.4637   20.706   4.8375   16.772   5.9010 3.934345 7.630394 
1 1 1  -22   30   31 o   12.610   3.7436   1.1802   1.1084   1.1459   1.9446   1.2257   2.5774   12.101   4.9835   13.120   5.5877 -1.019601 7.487159 
1 1 1  -22   30   32 o   14.556   3.9569   2.3669   1.0706   1.7080   1.7111   3.4683   2.8600   12.735   4.8466   16.377   6.2561 -3.641820 7.913802 
1 1 1  -22   31    1 o   34.705   2.3711   9.7500   0.4266   16.054   3.6956   8.9272   0.4823   39.543   4.6729   29.867   0.8074 9.676479 4.742146 
1 1 1  -22   31    2 o   22.704   5.0192   5.4360   1.7665   4.7370   3.1795   6.3099   3.9752   21.218   6.7057   24.190   7.4701 -2.972944 10.03838 
1 1 1  -22   31    3 o   35.000   4.1309   13.026   1.9540   17.351   4.1349   9.1515   3.7048   41.025   5.0395   28.975   6.5468 12.04952 8.261804 
1 1 1  -22   31    4 o   52.949   3.1401   28.857   2.3332   31.682   4.5496   25.885   4.7892   55.718   4.0827   50.179   4.7721 5.538960 6.280252 
1 1 1  -22   31    5 f   24.728   4.2517   6.7409   1.5142   8.5186   2.5436   4.1257   3.7417   28.837   4.4103   20.619   7.2703 8.218889 8.503406 
1 1 1  -22   31    6 o   46.548   2.8804   22.348   1.8044   23.436   3.1150   20.850   4.2885   48.087   3.2389   45.008   4.7641 3.078972 5.760863 
1 1 1  -22   31    7 o   27.954   4.2915   8.6276   1.6355   6.4481   3.8308   10.251   2.8539   24.317   7.2982   31.592   4.5168 -7.274649 8.582908 
1 1 1  -22   31    8 f   50.299   3.1547   25.987   2.2365   22.911   4.3377   29.261   4.6172   47.185   4.5964   53.412   4.3223 -6.226627 6.309435 
1 1 1  -22   31    9 o   47.862   3.0853   24.047   1.9909   20.125   4.5066   27.150   3.5666   44.052   5.1151   51.672   3.4512 -7.620152 6.170506 
1 1 1  -22   31   10 o   84.989   2.8470   73.909   3.4204   75.983   7.0011   71.928   6.6877   86.136   4.0640   83.842   3.9883 2.293510 5.694075 
1 1 1  -22   31   11 o   34.563   2.7998   12.088   1.9354   12.088   1.9354  ?   ?    34.563   2.7998  ?   ?       ?      ? 
1 1 1  -22   31   12 o   51.044   2.0613   26.235   2.1043   26.235   2.1043  ?   ?    51.044   2.0613  ?   ?       ?      ? 
1 1 1  -22   31   13 o   43.566   1.2636   19.800   0.6413   17.080   1.8893   21.197   0.9708   41.137   2.2964   45.995   1.0553 -4.858063 2.527224 
1 1 1  -22   31   14 o   15.308   2.7397   2.4615   0.5035   1.9845   1.7910   2.6481   0.7004   14.414   5.0351   16.202   2.1616 -1.787682 5.479434 
1 1 1  -22   31   15 o   57.042   1.4567   32.509   1.0398   33.930   2.9368   31.731   1.6097   57.871   2.5374   56.213   1.4318 1.658470 2.913494 
1 1 1  -22   31   16 o   14.255   3.1814   1.7248   0.6652   3.9475   2.0306   0.6420   0.9892   18.978   5.1986   9.5314   3.6687 9.446360 6.362719 
1 1 1  -22   31   17 o   41.873   1.8062   17.440   0.9148   18.997   2.7525   16.666   1.3701   43.061   3.1961   40.685   1.6838 2.375660 3.612478 
1 1 1  -22   31   18 o   25.346   2.1329   6.5358   0.7293   6.8567   1.7940   6.3160   1.2288   25.765   3.4816   24.927   2.4648 0.8377590 4.265769 
1 1 1  -22   31   19 f   13.670   3.2174   1.7596   0.7750   0.4547   2.0306   2.5651   1.2534   11.955   5.0192   15.385   4.0267 -3.429875 6.434795 
1 1 1  -22   31   20 f   43.960   1.7524   19.737   1.0455   19.347   2.4822   20.020   1.8063   43.452   2.8562   44.467   2.0311 -1.014824 3.504754 
1 1 1  -22   31   21 o   9.3894   2.8427  -0.4419   0.7293  -1.7787   1.4285   0.9523   1.4899   7.3157   3.4958   11.463   4.4837 -4.147493 5.685456 
1 1 1  -22   31   22 o   23.281   3.2565   6.0957   0.9646   5.1517   2.4791   6.6970   1.5790   21.115   5.7264   25.447   3.1026 -4.331915 6.512917 
1 1 1  -22   31   23 o   27.064   2.5724   7.7528   0.9291   10.927   2.0644   5.1548   1.6896   32.409   3.1848   21.719   4.0405 10.69010 5.144819 
1 1 1  -22   31   24 o   31.464   2.6790   10.507   1.1056   10.546   2.8201   10.482   1.8186   31.114   4.5319   31.815   2.8582 -0.7009869 5.357937 
1 1 1  -22   31   25 o   60.983   1.8146   38.304   1.5565   39.475   3.3393   37.282   2.9153   61.751   2.7038   60.214   2.4208 1.536465 3.629162 
1 1 1  -22   31   26 o   37.352   2.4074   14.409   1.2339   20.622   2.9061   9.8242   2.1443   44.266   3.2826   30.438   3.5223 13.82776 4.814766 
1 1 1  -22   31   27 o   23.656   3.1179   6.2735   1.0042   6.0365   1.8125   6.5679   2.2518   23.590   3.8417   23.723   4.9119 -0.1330070 6.235824 
1 1 1  -22   31   28 o   26.764   2.8823   8.0077   1.0429   8.4480   1.9292   7.4895   2.2702   28.058   3.4379   25.470   4.6273 2.588053 5.764620 
1 1 1  -22   31   29 o   31.890   2.7201   11.256   1.2263   11.305   2.4207   11.207   2.4852   32.011   3.7810   31.768   3.9116 0.2436905 5.440291 
1 1 1  -22   31   30 o   14.894   3.9089   2.4844   1.0880   1.7050   1.9446   3.4744   2.4699   13.134   5.1254   16.653   5.9033 -3.519150 7.817875 
1 1 1  -22   31   31 o   43.725   2.1869   20.357   1.3265   18.616   2.3347   22.647   3.0720   41.873   2.7878   45.577   3.3701 -3.703495 4.373778 
1 1 1  -22   31   32 o   24.531   6.1789   0.0000   0.0000  ?   ?    8.2944   3.0321  ?   ?    24.531   6.1789      ?      ? 
1 1 1  -22   32    1 o   56.061   2.8811   32.340   2.2536   34.477   4.2301   29.903   4.8230   58.184   3.6351   53.938   4.4709 4.246273 5.762205 
1 1 1  -22   32    2 o   30.165   4.4722   10.307   1.8864   14.398   3.5113   5.5572   4.0765   37.378   4.6970   22.952   7.6118 14.42555 8.944354 
1 1 1  -22   32    3 o   82.648   2.5302   69.595   2.9527   66.159   5.9658   72.963   5.8460   80.575   3.7020   84.721   3.4501 -4.146225 5.060474 
1 1 1  -22   32    4 o   31.687   3.9253   10.706   1.7016   12.058   3.3208   9.2866   3.4898   34.165   4.8599   29.209   6.1654 4.956240 7.850526 
1 1 1  -22   32    5 o   52.201   2.9501   27.939   2.1741   30.084   4.3837   25.829   4.3131   54.228   4.0420   50.173   4.2982 4.054607 5.900167 
1 1 1  -22   32    6 o   29.474   3.8926   9.2506   1.5771   8.5770   3.3085   9.8642   3.0136   28.061   6.0671   30.886   4.8786 -2.825037 7.785291 
1 1 1  -22   32    7 o   63.060   3.0395   41.652   2.6285   50.559   5.0749   32.081   5.4528   70.443   3.6022   55.677   4.8968 14.76603 6.079040 
1 1 1  -22   32    8 o   18.737   4.5947   2.9031   1.4845   0.7588   2.4299   6.2699   3.8154   13.558   5.5752   23.916   7.3049 -10.35751 9.189383 
1 1 1  -22   32    9 o   14.368   4.4519  -0.6789   1.7616   0.6574   3.5604  -1.9876   3.4867   15.698   6.6210   13.039   5.9532 2.658232 8.903799 
1 1 1  -22   32   10 o   33.970   2.4417   11.652   1.6589   11.652   1.6589  ?   ?    33.970   2.4417  ?   ?       ?      ? 
1 1 1  -22   32   11 o   8.7201   3.7254   0.0031   1.1520   0.0031   1.1520  ?   ?    8.7201   3.7254  ?   ?       ?      ? 
1 1 1  -22   32   12 f   9.1117   4.1520  -1.0015   1.6804  -1.0015   1.6804  ?   ?    9.1117   4.1520  ?   ?       ?      ? 
1 1 1  -22   32   13 o   50.729   2.6373   26.084   2.6757   26.084   2.6757  ?   ?    50.729   2.6373  ?   ?       ?      ? 
1 1 1  -22   32   14 o   41.445   1.4578   14.512   0.5263   23.206   2.6388   12.346   0.6574   47.785   2.7612   35.105   0.9364 12.68023 2.915627 
1 1 1  -22   32   15 o   13.652   2.4934   2.0073   0.5075   0.5499   1.5084   2.7464   0.7649   10.834   4.4132   16.470   2.3221 -5.636611 4.986809 
1 1 1  -22   32   16 o   42.652   1.4756   17.797   0.7858   20.524   2.2948   16.377   1.1950   44.944   2.5529   40.359   1.4805 4.584492 2.951144 
1 1 1  -22   32   17 o   28.715   2.2314   8.5051   0.7428   8.3681   2.2886   8.5709   1.0998   28.297   4.0440   29.133   1.8875 -0.8365059 4.462781 
1 1 1  -22   32   18 o   53.236   1.6140   28.027   1.0952   31.651   3.0720   26.020   1.7019   55.663   2.7595   50.808   1.6748 4.854298 3.227951 
1 1 1  -22   32   19 o   30.107   1.9844   9.2902   0.7804   9.2375   2.0122   9.3235   1.2749   29.883   3.3667   30.332   2.1016 -0.4486618 3.968825 
1 1 1  -22   32   20 o   17.356   3.2420   3.2911   0.7864   3.6096   1.8985   3.0659   1.3425   17.966   5.0656   16.745   4.0475 1.221207 6.484042 
1 1 1  -22   32   21 o   35.947   2.0186   12.893   0.9959   16.687   2.4515   10.297   1.6773   40.195   3.0495   31.700   2.6456 8.494848 4.037161 
1 1 1  -22   32   22 o   22.913   2.8168   5.6133   0.8788   7.5141   1.9446   4.0458   1.6036   26.728   3.6377   19.098   4.3017 7.630362 5.633646 
1 1 1  -22   32   23 o   19.845   3.5779   4.3936   0.9955   6.1317   2.3685   3.1334   1.7172   23.051   5.2529   16.639   4.8592 6.412132 7.155746 
1 1 1  -22   32   24 f   20.178   2.9372   4.6473   0.8803   7.9411   1.8094   1.5268   1.7142   27.480   3.2922   12.876   4.8653 14.60461 5.874470 
1 1 1  -22   32   25 o   11.990   3.3834   1.0548   0.8625   0.9861   1.6773   1.1274   1.7756   11.764   4.7084   12.217   4.8601 -0.4529343 6.766797 
1 1 1  -22   32   26 o   24.651   3.7843   7.1463   1.2736   8.8105   2.8477   5.7999   2.3040   27.245   5.4185   22.057   5.2842 5.187885 7.568575 
1 1 1  -22   32   27 o   20.853   3.5904   5.1750   1.0454   4.8722   1.9538   5.5235   2.2487   20.316   4.8654   21.390   5.2812 -1.073599 7.180780 
1 1 1  -22   32   28 o   16.765   4.2583   3.4218   1.2971   2.3992   2.4269   4.5957   2.7863   14.833   5.7386   18.697   6.2930 -3.864716 8.516648 
1 1 1  -22   32   29 o   31.420   3.1416   11.219   1.3867   11.661   2.6573   10.737   2.9000   32.338   4.1085   30.501   4.7539 1.837309 6.283268 
1 1 1  -22   32   30 o   14.018   3.6851   2.0895   1.0111   0.9400   1.9231   3.3638   2.1320   11.721   4.9008   16.315   5.5047 -4.594027 7.370162 
1 1 1  -22   32   31 o   12.896   3.8508   1.2820   1.1438   0.5960   1.9046   2.3132   2.8631   11.113   4.7702   14.679   6.0466 -3.566481 7.701674 
1 1 1  -22   33    1 o   73.270   2.7588   54.383   2.8247   68.275   6.2761   43.014   5.1364   81.721   3.8399   64.819   3.9621 16.90216 5.517556 
1 1 1  -22   33    2 o   57.665   2.6182   33.839   2.1278   38.243   4.5035   29.894   4.0335   61.220   3.6782   54.111   3.7271 7.108589 5.236426 
1 1 1  -22   33    3 o   19.707   4.7574   3.4824   1.6462   6.5249   3.8185   1.1766   2.8938   24.335   7.2831   15.079   6.1227 9.255953 9.514754 
1 1 1  -22   33    4 o   20.298   4.7691   4.2201   1.5543   4.0796   2.6112   4.4267   3.8400   19.588   6.0555   21.008   7.3694 -1.419943 9.538178 
1 1 1  -22   33    5 o   21.431   4.4217   4.9718   1.4524   5.9535   2.5283   3.6465   3.4130   23.421   5.4877   19.442   6.9347 3.979229 8.843332 
1 1 1  -22   33    6 o   16.100   4.8381   0.2257   1.9774   1.9200   3.7847  -1.6282   4.1411   17.528   7.0489   14.672   6.6290 2.856030 9.676282 
1 1 1  -22   33    7 o   13.647   4.3826  -1.8131   1.8105  -2.9338   3.2809  -0.4332   4.0397   11.817   5.5356   15.478   6.7961 -3.661155 8.765244 
1 1 1  -22   33    8 o   39.062   3.6505   15.966   2.0104   16.312   3.8830   15.593   4.1687   39.585   4.9046   38.539   5.4084 1.045620 7.301091 
1 1 1  -22   33    9 o   42.291   3.4437   18.647   2.0583   18.564   4.1963   18.727   4.0397   42.161   4.9766   42.422   4.7613 -0.2608185 6.887432 
1 1 1  -22   33   10 o   52.575   2.8076   28.047   2.9522   28.047   2.9522  ?   ?    52.575   2.8076  ?   ?       ?      ? 
1 1 1  -22   33   11 o   17.152   5.1007   3.1457   1.8770   3.1457   1.8770  ?   ?    17.152   5.1007  ?   ?       ?      ? 
1 1 1  -22   33   12 o   54.087   2.1299   29.531   2.3040   29.531   2.3040  ?   ?    54.087   2.1299  ?   ?       ?      ? 
1 1 1  -22   33   13 o   40.558   2.7533   16.730   2.2333   16.730   2.2333  ?   ?    40.558   2.7533  ?   ?       ?      ? 
1 1 1  -22   33   14 o   12.915   4.8312   1.4008   1.6804   1.4008   1.6804  ?   ?    12.915   4.8312  ?   ?       ?      ? 
1 1 1  -22   33   15 o   45.638   3.1637   21.366   2.8877   21.366   2.8877  ?   ?    45.638   3.1637  ?   ?       ?      ? 
1 1 1  -22   33   16 o   43.747   1.6356   18.452   0.7749   21.903   2.7740   17.114   1.0752   46.223   3.0007   41.271   1.3026 4.951599 3.271215 
1 1 1  -22   33   17 o   39.556   1.6184   16.079   0.8129   15.111   2.1627   16.663   1.3025   38.442   2.8129   40.671   1.6013 -2.229614 3.236786 
1 1 1  -22   33   18 o   9.8359   2.8958   0.2511   0.6536  -0.5683   1.7910   0.7219   1.0291   9.8717   4.4136   9.8000   3.7501 0.7168198E-01 5.791671 
1 1 1  -22   33   19 o   11.237   2.7345   0.7107   0.6557  -1.5698   1.7357   2.0951   1.0537   8.5606   4.0131   13.913   3.7154 -5.352832 5.468914 
1 1 1  -22   33   20 o   28.492   2.1600   8.0335   0.8372   11.397   2.1228   5.8429   1.3824   33.164   3.2004   23.820   2.9018 9.344103 4.320027 
1 1 1  -22   33   21 o   9.2245   2.8855  -0.5760   0.7801  -1.7326   1.7510   0.3533   1.4070   8.4132   3.9644   10.036   4.1938 -1.622660 5.771012 
1 1 1  -22   33   22 o   13.649   3.3684   1.8263   0.8394   0.9093   1.8125   2.6173   1.5636   11.966   4.8506   15.332   4.6751 -3.365993 6.736886 
1 1 1  -22   33   23 o   11.644   3.3862   0.3229   0.8653   2.4054   2.3132  -0.9216   1.3824   15.293   5.6787   7.9947   3.6901 7.298020 6.772306 
1 1 1  -22   33   24 o   31.194   2.3986   10.236   1.0440   10.522   2.3194   10.002   1.8985   31.442   3.6884   30.946   3.0675 0.4958496 4.797214 
1 1 1  -22   33   25 o   28.991   2.7394   9.1465   1.0715   8.6170   2.5190   9.5386   1.8647   27.863   4.5203   30.118   3.0956 -2.254679 5.478724 
1 1 1  -22   33   26 o   33.248   2.1997   11.643   1.0293   13.446   2.2026   10.061   1.9323   35.669   3.0876   30.828   3.1339 4.840235 4.399438 
1 1 1  -22   33   27 o   14.175   3.5624   2.1814   0.8856   2.4422   1.4223   1.7510   2.3470   14.536   4.4643   13.814   5.5526 0.7221594 7.124706 
1 1 1  -22   33   28 o   12.996   3.8392   0.9311   1.2296  -0.5560   2.3992   2.4945   2.5221   10.944   4.9802   15.047   5.8442 -4.102471 7.678390 
1 1 1  -22   33   29 o   13.678   3.7095   0.7544   1.1778  -2.3900   2.1135   4.7124   2.6604   8.6203   4.1510   18.736   6.1491 -10.11552 7.419034 
1 1 1  -22   33   30 o   17.125   4.4290   3.7877   1.3146   3.0505   2.1012   5.0196   3.5113   15.637   5.4546   18.612   6.9794 -2.975668 8.858057 
1 1 1  -22   34    1 o   33.138   3.6553   11.437   1.6437   15.335   3.7786   8.4357   2.9092   38.351   4.9263   27.926   5.4015 10.42517 7.310600 
1 1 1  -22   34    2 o   32.113   3.9228   10.910   1.7351   12.445   3.8461   9.6491   3.1611   34.349   5.5985   29.876   5.4962 4.473911 7.845504 
1 1 1  -22   34    3 o   54.389   3.2386   30.777   2.4660   36.686   5.0596   25.160   4.8107   59.638   4.2419   49.140   4.8949 10.49729 6.477200 
1 1 1  -22   34    4 o   33.992   4.4822   12.743   2.0804   15.858   4.1380   9.5938   4.1841   38.861   5.3241   29.122   7.2121 9.738764 8.964410 
1 1 1  -22   34    5 o   25.679   4.8809   7.4463   1.9109   10.042   3.5758   4.4667   4.1042   30.225   6.1290   21.134   7.5979 9.091171 9.761822 
1 1 1  -22   34    6 o   46.324   3.2967   22.180   2.0600   21.553   3.4806   23.089   5.0473   45.825   3.7977   46.823   5.3898 -0.9982071 6.593352 
1 1 1  -22   34    7 o   26.579   5.0537   8.0637   1.9921   9.9041   3.7294   5.9535   4.2762   29.837   6.4330   23.320   7.7960 6.517303 10.10750 
1 1 1  -22   34    8 o   16.476   4.6304   1.7881   1.6057   2.8355   3.5604   0.9277   2.9245   18.245   6.9773   14.706   6.0895 3.539144 9.260896 
1 1 1  -22   34    9 o   15.357   4.1376   1.6108   1.3236  -0.0860   2.8477   3.0843   2.4730   13.303   5.7733   17.412   5.9286 -4.108665 8.275233 
1 1 1  -22   34   10 o   24.791   3.4201   6.2976   1.6957   6.2976   1.6957  ?   ?    24.791   3.4201  ?   ?       ?      ? 
1 1 1  -22   34   11 o   37.953   2.7601   14.650   2.0951   14.650   2.0951  ?   ?    37.953   2.7601  ?   ?       ?      ? 
1 1 1  -22   34   12 f   20.962   5.4469   4.8691   2.3040   4.8691   2.3040  ?   ?    20.962   5.4469  ?   ?       ?      ? 
1 1 1  -22   34   13 o   25.485   4.6375   7.0226   2.2764   7.0226   2.2764  ?   ?    25.485   4.6375  ?   ?       ?      ? 
1 1 1  -22   34   14 f   14.416   5.5589   1.6804   2.2733   1.6804   2.2733  ?   ?    14.416   5.5589  ?   ?       ?      ? 
1 1 1  -22   34   15 o   18.747   4.8423   3.8830   1.8278   3.8830   1.8278  ?   ?    18.747   4.8423  ?   ?       ?      ? 
1 1 1  -22   34   16 o   26.888   4.4329   7.6431   2.3839   7.6431   2.3839  ?   ?    26.888   4.4329  ?   ?       ?      ? 
1 1 1  -22   34   17 o   27.000   2.4597   7.7360   0.6154   7.4680   2.3593   7.8305   0.8325   26.115   4.6874   27.886   1.4927 -1.771370 4.919314 
1 1 1  -22   34   18 o   14.139   3.0852   2.0850   0.6392   2.2487   1.7480   1.9907   1.0076   14.704   4.9844   13.573   3.6372 1.130642 6.170319 
1 1 1  -22   34   19 o   29.762   2.8068   10.139   0.9018   7.5141   2.6051   11.529   1.3793   25.819   5.2273   33.704   2.0462 -7.884638 5.613575 
1 1 1  -22   34   20 o   14.346   3.0347   2.1815   0.7255   0.8632   1.7111   3.1519   1.2595   11.719   4.7285   16.973   3.8050 -5.253724 6.069323 
1 1 1  -22   34   21 o   20.493   2.9851   4.5282   0.8492   6.2300   1.9231   3.1826   1.5206   24.154   3.9809   16.832   4.4491 7.322134 5.970125 
1 1 1  -22   34   22 o   20.940   3.5097   4.8371   0.9735   6.4881   2.5467   3.8154   1.5759   23.472   5.5128   18.408   4.3452 5.063623 7.019391 
1 1 1  -22   34   23 o   15.932   3.5705   2.7846   0.9497   4.0581   1.9354   1.5575   1.8647   18.701   5.0541   13.162   5.0447 5.539320 7.140948 
1 1 1  -22   34   24 o   14.056   3.6781   1.9958   0.9757   2.3685   1.9907   1.6374   1.9139   14.815   5.2949   13.297   5.1067 1.517344 7.356242 
1 1 1  -22   34   25 o   14.875   3.3597   1.3564   0.9057   6.0088   2.5221  -1.2503   1.4131   22.096   5.6774   7.6539   3.5939 14.44241 6.719319 
1 1 1  -22   34   26 o   12.221   3.3259   0.8457   0.8549   3.0597   2.0767  -0.7035   1.4531   16.042   5.4328   8.3994   3.8382 7.642177 6.651892 
1 1 1  -22   34   27 o   20.575   4.1308   5.4664   1.2518   5.5419   2.7587   5.4036   2.2917   20.405   6.2073   20.745   5.4519 -0.3401203 8.261574 
1 1 1  -22   34   28 o   12.887   3.5810   1.2225   1.0119   3.0689   2.2211  -0.3226   1.8586   15.849   5.6001   9.9247   4.4648 5.924288 7.162082 
1 1 1  -22   34   29 o   29.314   3.0402   9.9573   1.1881   10.399   2.1350   9.4034   2.6788   30.812   3.4647   27.816   4.9968 2.995689 6.080481 
1 1 1  -22   34   30 o   16.933   4.0465   3.7509   1.2225   5.1241   2.3562   2.2702   2.5405   19.584   5.6831   14.281   5.7619 5.303089 8.093027 
1 1 1  -22   35    1 o   22.601   4.8447   5.6519   1.6618   5.5480   3.8922   5.7293   2.9000   22.503   7.4377   22.699   6.2101 -0.1964169 9.689441 
1 1 1  -22   35    2 o   31.726   3.9594   11.132   1.6816   7.9165   3.4775   14.143   3.2563   26.540   6.5766   36.913   4.4108 -10.37310 7.918793 
1 1 1  -22   35    3 o   32.546   4.0829   11.828   1.6874   13.305   2.8508   9.6860   4.1349   35.927   3.9675   29.165   7.1372 6.761396 8.165801 
1 1 1  -22   35    4 o   31.817   4.2634   11.826   1.7390   15.093   3.0044   7.3359   4.1288   38.272   3.9250   25.362   7.5697 12.91034 8.526797 
1 1 1  -22   35    5 o   51.447   3.1057   27.499   2.2564   27.805   4.3991   27.178   4.6326   51.803   4.2460   51.091   4.5336 0.7117195 6.211484 
1 1 1  -22   35    6 o   34.222   4.2741   13.852   1.8052   8.4234   4.3592   17.689   3.0812   26.970   7.6990   41.474   3.7147 -14.50383 8.548290 
1 1 1  -22   35    7 o   38.265   3.1037   15.526   1.6185   20.530   3.2932   10.691   3.1826   44.669   3.6862   31.861   4.9945 12.80742 6.207500 
1 1 1  -22   35    8 o   42.367   4.2909   19.469   2.5565   21.424   5.0719   17.483   5.1548   44.720   5.6706   40.013   6.4413 4.706932 8.581793 
1 1 1  -22   35    9 o   56.769   3.1692   33.621   2.5383   36.796   5.3545   30.760   4.8261   59.292   4.5153   54.247   4.4483 5.045525 6.338425 
1 1 1  -22   35   10 o   33.904   3.4205   11.812   2.3194   11.812   2.3194  ?   ?    33.904   3.4205  ?   ?       ?      ? 
1 1 1  -22   35   11 o   11.636   4.8068   0.5560   1.8155   0.5560   1.8155  ?   ?    11.636   4.8068  ?   ?       ?      ? 
1 1 1  -22   35   12 o   15.135   5.6398   2.0705   2.2856   2.0705   2.2856  ?   ?    15.135   5.6398  ?   ?       ?      ? 
1 1 1  -22   35   13 o   27.279   3.4460   7.6892   1.8801   7.6892   1.8801  ?   ?    27.279   3.4460  ?   ?       ?      ? 
1 1 1  -22   35   14 o   36.360   3.0035   13.560   2.1842   13.560   2.1842  ?   ?    36.360   3.0035  ?   ?       ?      ? 
1 1 1  -22   35   15 o   15.917   5.7161   2.5160   2.3224   2.5160   2.3224  ?   ?    15.917   5.7161  ?   ?       ?      ? 
1 1 1  -22   35   16 o   18.322   5.0301   3.7509   1.8985   3.7509   1.8985  ?   ?    18.322   5.0301  ?   ?       ?      ? 
1 1 1  -22   35   17 o   16.484   5.2340   2.9829   1.9354   2.9829   1.9354  ?   ?    16.484   5.2340  ?   ?       ?      ? 
1 1 1  -22   35   18 o   28.405   2.3205   8.2126   0.6221   8.7306   2.5160   8.0425   0.8264   28.561   4.4046   28.250   1.4626 0.3107033 4.641082 
1 1 1  -22   35   19 o   20.285   2.6649   4.3174   0.6832   4.8783   1.8555   3.9905   1.0813   20.887   4.5674   19.683   2.7468 1.203318 5.329782 
1 1 1  -22   35   20 o   13.364   3.4640   1.6640   0.7750   1.6681   2.3685   1.6620   1.1520   14.204   5.6249   12.524   4.0444 1.679833 6.927947 
1 1 1  -22   35   21 o   17.494   3.1355   3.4834   0.7878   2.7464   1.6312   4.1718   1.5237   15.605   4.7785   19.383   4.0611 -3.777406 6.271058 
1 1 1  -22   35   22 o   16.825   3.7162   3.2131   0.9539   3.3638   2.3747   3.1119   1.5944   17.112   5.8095   16.537   4.6355 0.5749912 7.432299 
1 1 1  -22   35   23 o   34.629   2.4673   12.862   1.1626   11.876   2.6665   13.624   2.0613   33.100   4.0280   36.158   2.8504 -3.058655 4.934504 
1 1 1  -22   35   24 o   13.694   3.6268   1.4582   0.9830   3.7632   2.3808  -0.1628   1.6742   17.588   5.8171   9.7996   4.3331 7.788872 7.253511 
1 1 1  -22   35   25 o   15.157   3.4154   2.3050   0.8532   0.6697   1.4039   4.8384   2.1750   10.401   4.2506   19.913   5.3472 -9.512155 6.830878 
1 1 1  -22   35   26 o   14.083   3.7102   2.1800   0.9980   1.8002   2.0675   2.5344   1.9292   13.437   5.2761   14.729   5.2178 -1.292084 7.420416 
1 1 1  -22   35   27 o   16.966   4.1508   3.5830   1.2214   2.9061   2.3931   4.2885   2.4945   15.673   5.7847   18.259   5.9543 -2.585340 8.301568 
1 1 1  -22   35   28 o   15.358   3.9201   2.8269   1.0975   3.1826   1.8186   2.2856   2.7679   16.036   5.0719   14.680   5.9787 1.356305 7.840220 
1 1 1  -22   35   29 o   20.062   4.0226   5.3902   1.2225   6.0979   2.1688   4.4759   2.8017   22.165   5.0097   17.959   6.2952 4.206793 8.045295 
1 1 1  -22   36    1 o   31.240   4.0287   10.812   1.7177   18.610   3.8431   4.5097   3.1058   42.155   4.5583   20.326   6.6440 21.82855 8.057323 
1 1 1  -22   36    2 o   34.705   4.8371   13.824   2.2963   17.332   4.4298   10.049   4.7677   40.275   5.4995   29.136   7.9590 11.13847 9.674190 
1 1 1  -22   36    3 o   55.779   3.1501   31.884   2.4335   23.624   4.2731   42.811   5.6525   47.527   4.4955   64.031   4.4139 -16.50382 6.300140 
1 1 1  -22   36    4 o   49.045   3.4477   25.629   2.3447   31.018   4.6756   20.208   4.7032   54.563   4.2846   43.527   5.4026 11.03586 6.895329 
1 1 1  -22   36    5 o   32.060   3.8041   11.241   1.6480   9.4894   3.4652   12.829   3.1427   29.105   6.1438   35.015   4.4876 -5.909994 7.608219 
1 1 1  -22   36    6 o   30.658   4.4520   10.778   1.8845   7.1240   3.9690   14.082   3.5881   24.804   7.4256   36.513   4.9134 -11.70941 8.904035 
1 1 1  -22   36    7 o   21.325   5.5743   4.6377   2.2463   5.4804   4.2824   3.7079   4.7247   22.302   7.7862   20.348   7.9792 1.954098 11.14867 
1 1 1  -22   36    8 o   21.694   4.5188   5.2443   1.5729   6.9151   2.5160   2.4576   4.1963   25.079   5.1915   18.309   7.3977 6.770584 9.037541 
1 1 1  -22   36    9 o   34.058   7.1829   13.501   4.7401   13.501   4.7401  ?   ?    34.058   7.1829  ?   ?       ?      ? 
1 1 1  -22   36   10 o   26.096   3.9201   7.0963   2.0459   7.0963   2.0459  ?   ?    26.096   3.9201  ?   ?       ?      ? 
1 1 1  -22   36   11 o   50.997   2.4216   26.435   2.4699   26.435   2.4699  ?   ?    50.997   2.4216  ?   ?       ?      ? 
1 1 1  -22   36   12 o   25.463   3.0161   6.6509   1.5360   6.6509   1.5360  ?   ?    25.463   3.0161  ?   ?       ?      ? 
1 1 1  -22   36   13 o   18.238   5.7901   3.6772   2.3685   3.6772   2.3685  ?   ?    18.238   5.7901  ?   ?       ?      ? 
1 1 1  -22   36   14 o   18.045   5.6645   3.6219   2.2733   3.6219   2.2733  ?   ?    18.045   5.6645  ?   ?       ?      ? 
1 1 1  -22   36   15 o   17.052   5.1867   3.2225   1.9261   3.2225   1.9261  ?   ?    17.052   5.1867  ?   ?       ?      ? 
1 1 1  -22   36   16 o   24.483   5.1275   6.7369   2.4299   6.7369   2.4299  ?   ?    24.483   5.1275  ?   ?       ?      ? 
1 1 1  -22   36   17 o   13.664   5.0317   1.7633   1.8094   1.7633   1.8094  ?   ?    13.664   5.0317  ?   ?       ?      ? 
1 1 1  -22   36   18 o   22.829   4.1718   5.7201   1.8340   5.7201   1.8340  ?   ?    22.829   4.1718  ?   ?       ?      ? 
1 1 1  -22   36   19 o   16.188   2.9683   2.9632   0.5869   1.7326   2.2610   3.3946   0.7926   14.138   5.5248   18.239   2.1728 -4.100017 5.936684 
1 1 1  -22   36   20 o   37.787   1.8851   15.143   0.8863   13.320   2.3685   16.232   1.4162   35.579   3.3285   39.995   1.7705 -4.416019 3.770108 
1 1 1  -22   36   21 o   11.166   3.3944   0.2773   0.8863   1.1213   2.3685  -0.2273   1.4162   13.288   5.4899   9.0433   3.9936 4.245056 6.788801 
1 1 1  -22   36   22 o   11.137   3.2546   0.4116   0.8096   1.9077   2.0613  -0.5560   1.3332   14.011   5.3232   8.2637   3.7460 5.747420 6.509103 
1 1 1  -22   36   23 o   8.6222   2.8600  -1.5697   0.8954  -2.7095   2.0736  -0.7035   1.5759   8.4250   4.0699   8.8195   4.0194 -0.3944349 5.720096 
1 1 1  -22   36   24 o   40.305   2.3073   17.358   1.3038   16.580   2.7617   18.054   2.4699   39.244   3.5187   41.366   2.9854 -2.122070 4.614554 
1 1 1  -22   36   25 o   10.394   3.0104  -1.4987   0.8646  -4.7401   1.5268   2.7341   1.9937   5.6118   2.8354   15.176   5.3114 -9.564429 6.020782 
1 1 1  -22   36   26 o   29.032   3.3831   9.6309   1.3369   12.592   3.1119   7.4004   2.3439   33.070   4.7050   24.994   4.8625 8.076454 6.766184 
1 1 1  -22   36   27 o   8.9288   2.9768  -1.5810   0.9853  -2.3040   1.9569  -0.8479   1.9845   8.2560   3.9801   9.6017   4.4278 -1.345714 5.953698 
1 1 1  -22   36   28 o   13.090   3.7008   1.6879   1.0213   1.4408   1.8463   1.9937   2.2856   12.389   4.9472   13.792   5.5054 -1.403285 7.401688 
1 1 1  -22   37    1 o   16.387   4.7493   1.3810   1.8124  -0.2673   3.8492   2.8477   3.4253   14.950   6.5954   17.824   6.8356 -2.874097 9.498657 
1 1 1  -22   37    2 o   27.948   4.7706   8.9011   1.8478   7.3912   3.3208   10.795   4.1656   25.378   6.5112   30.518   6.9742 -5.140467 9.541246 
1 1 1  -22   37    3 o   50.969   3.2396   27.261   2.3176   25.789   4.2701   29.009   5.0688   49.623   4.3025   52.314   4.8446 -2.690884 6.479285 
1 1 1  -22   37    4 o   17.710   4.9937   1.6170   2.0662   4.5128   3.8154  -1.8033   4.5066   20.553   7.3320   14.867   6.7815 5.685527 9.987349 
1 1 1  -22   37    5 o   32.658   4.0716   11.778   1.8228   11.019   3.8123   12.472   3.4929   31.155   6.3385   34.161   5.1124 -3.005142 8.143282 
1 1 1  -22   37    6 o   41.417   3.4589   17.837   1.9325   15.839   3.1949   20.896   4.8906   38.923   4.1041   43.910   5.5689 -4.987003 6.917804 
1 1 1  -22   37    7 o   33.167   5.2929   13.035   2.4161   12.270   4.5619   13.898   5.1364   32.267   7.2469   34.067   7.7163 -1.800640 10.58581 
1 1 1  -22   37    8 o   12.222   4.1558  -5.2678   2.1054  -6.4235   4.0151  -3.9936   4.4267   11.199   5.4653   13.245   6.2621 -2.046324 8.311669 
1 1 1  -22   37    9 o   35.224   3.2487   12.776   2.2886   12.776   2.2886  ?   ?    35.224   3.2487  ?   ?       ?      ? 
1 1 1  -22   37   10 o   27.246   3.8504   7.7384   2.0982   7.7384   2.0982  ?   ?    27.246   3.8504  ?   ?       ?      ? 
1 1 1  -22   37   11 o   34.124   3.5920   12.091   2.4515   12.091   2.4515  ?   ?    34.124   3.5920  ?   ?       ?      ? 
1 1 1  -22   37   12 f   35.160   3.0886   12.730   2.1719   12.730   2.1719  ?   ?    35.160   3.0886  ?   ?       ?      ? 
1 1 1  -22   37   13 o   12.982   4.9592   1.3978   1.7971   1.3978   1.7971  ?   ?    12.982   4.9592  ?   ?       ?      ? 
1 1 1  -22   37   14 o   42.069   2.6215   18.112   2.2057   18.112   2.2057  ?   ?    42.069   2.6215  ?   ?       ?      ? 
1 1 1  -22   37   15 o   62.920   2.8147   40.716   3.5420   40.716   3.5420  ?   ?    62.920   2.8147  ?   ?       ?      ? 
1 1 1  -22   37   16 o   16.862   4.9352   3.1918   1.7695   3.1918   1.7695  ?   ?    16.862   4.9352  ?   ?       ?      ? 
1 1 1  -22   37   17 o   50.608   2.9076   26.517   2.9430   26.517   2.9430  ?   ?    50.608   2.9076  ?   ?       ?      ? 
1 1 1  -22   37   18 o   14.297   4.9563   2.1565   1.7326   2.1565   1.7326  ?   ?    14.297   4.9563  ?   ?       ?      ? 
1 1 1  -22   37   19 o   37.973   2.9164   15.007   2.2149   15.007   2.2149  ?   ?    37.973   2.9164  ?   ?       ?      ? 
1 1 1  -22   37   20 o   17.289   6.2122   3.3761   2.7433   3.3761   2.7433  ?   ?    17.289   6.2122  ?   ?       ?      ? 
1 1 1  -22   37   21 o   20.464   2.8688   4.4323   0.7958   6.5065   1.9876   3.0474   1.3271   24.473   4.0607   16.456   4.0535 8.017452 5.737666 
1 1 1  -22   37   22 o   15.966   3.4544   2.8194   0.8570   4.4636   2.0521   1.6404   1.4715   19.293   5.1999   12.639   4.5489 6.654248 6.908804 
1 1 1  -22   37   23 o   16.001   3.4445   2.8086   0.9989   0.4700   2.2026   4.7493   1.8278   11.828   5.1045   20.174   4.6263 -8.346370 6.889007 
1 1 1  -22   37   24 f   16.881   3.4655   3.4437   0.8863   2.8324   1.7725   4.0550   1.7725   15.394   5.0193   18.368   4.7799 -2.973235 6.931088 
1 1 1  -22   37   25 f   14.420   4.0047   2.1425   1.1856   2.2395   2.6020   2.0613   2.1780   14.763   5.8800   14.077   5.4385 0.6855602 8.009490 
1 1 1  -22   37   26 o   11.214   3.4871   0.1857   1.0798  -0.5007   2.1043   0.9093   2.2180   10.253   4.6651   12.175   5.1843 -1.922565 6.974217 
1 1 1  -22   37   27 o   22.463   3.4194   6.0627   1.0336   5.4344   1.8125   6.8966   2.4054   21.454   4.3756   23.472   5.2557 -2.017557 6.838724 
1 1 1  -22   37   28 o   12.201   3.6853   1.0628   1.1093   1.0199   1.9692   1.1182   2.5405   11.737   4.9360   12.664   5.4739 -0.9264345 7.370700 
1 1 1  -22   38    1 o   24.157   4.8957   6.7341   1.7404   8.3558   3.9537   5.4589   3.1089   26.516   7.2496   21.797   6.5813 4.719439 9.791354 
1 1 1  -22   38    2 o   16.750   5.0563   1.0302   2.1177   0.1843   4.0704   1.9476   4.4145   15.648   6.8466   17.853   7.4424 -2.205410 10.11263 
1 1 1  -22   38    3 o   17.346   5.0571   1.0683   2.0875  -1.9692   3.7693   4.8384   4.6787   13.316   6.1252   21.377   8.0485 -8.061842 10.11421 
1 1 1  -22   38    4 o   55.118   2.8753   31.874   2.2317   34.068   4.3745   29.589   4.5558   57.202   3.8238   53.035   4.2951 4.166489 5.750541 
1 1 1  -22   38    5 f   30.932   5.0039   11.335   2.2561   15.507   4.4605   7.0656   4.5650   37.552   5.9391   24.311   8.0549 13.24159 10.00772 
1 1 1  -22   38    6 o   15.542   4.8522  -0.4529   2.1136  -2.2579   3.9997   1.5698   4.4820   13.542   6.2604   17.541   7.4151 -3.999474 9.704458 
1 1 1  -22   38    7 o   24.737   5.2169   6.9148   1.8663   4.8599   3.0167   10.248   4.8937   20.665   6.5319   28.809   8.1362 -8.143780 10.43376 
1 1 1  -22   38    8 o   18.427   4.9512   3.2631   1.7798   2.8355   3.9567   3.6127   3.2348   18.230   7.2542   18.623   6.7404 -0.3930702 9.902336 
1 1 1  -22   38    9 o   7.8170   3.6424  -1.1674   1.3885  -1.1674   1.3885  ?   ?    7.8170   3.6424  ?   ?       ?      ? 
1 1 1  -22   38   10 o   23.897   4.9957   6.3529   2.3101   6.3529   2.3101  ?   ?    23.897   4.9957  ?   ?       ?      ? 
1 1 1  -22   38   11 o   31.205   3.6917   10.174   2.3040   10.174   2.3040  ?   ?    31.205   3.6917  ?   ?       ?      ? 
1 1 1  -22   38   12 o   50.552   2.3092   26.020   2.3347   26.020   2.3347  ?   ?    50.552   2.3092  ?   ?       ?      ? 
1 1 1  -22   38   13 o   32.551   4.2044   11.262   2.7371   11.262   2.7371  ?   ?    32.551   4.2044  ?   ?       ?      ? 
1 1 1  -22   38   14 o   37.708   3.6213   14.921   2.7310   14.921   2.7310  ?   ?    37.708   3.6213  ?   ?       ?      ? 
1 1 1  -22   38   15 o   12.854   4.9655   1.3793   1.8155   1.3793   1.8155  ?   ?    12.854   4.9655  ?   ?       ?      ? 
1 1 1  -22   38   16 o   32.429   3.7513   11.151   2.4330   11.151   2.4330  ?   ?    32.429   3.7513  ?   ?       ?      ? 
1 1 1  -22   38   17 o   29.561   3.3670   9.1883   1.9907   9.1883   1.9907  ?   ?    29.561   3.3670  ?   ?       ?      ? 
1 1 1  -22   38   18 o   12.057   5.0819   0.6390   2.0951   0.6390   2.0951  ?   ?    12.057   5.0819  ?   ?       ?      ? 
1 1 1  -22   38   19 o   20.914   5.2537   5.1210   2.1965   5.1210   2.1965  ?   ?    20.914   5.2537  ?   ?       ?      ? 
1 1 1  -22   38   20 o   15.924   5.9522   2.7525   2.5498   2.7525   2.5498  ?   ?    15.924   5.9522  ?   ?       ?      ? 
1 1 1  -22   38   21 o   12.890   5.0246   1.5084   1.8678   1.5084   1.8678  ?   ?    12.890   5.0246  ?   ?       ?      ? 
1 1 1  -22   38   22 o   12.465   3.4501   1.3727   0.8357   1.7142   2.1658   1.1581   1.3609   13.605   5.3816   11.326   4.3187 2.278894 6.900218 
1 1 1  -22   38   23 o   7.2254   2.4138  -1.3054   0.6551  -1.8125   1.3148  -0.8018   1.3056   6.7070   3.2401   7.7439   3.5788 -1.036918 4.827613 
1 1 1  -22   38   24 o   9.3602   3.0580  -0.8086   0.8929  -1.4592   2.3562  -0.4116   1.4377   10.028   4.6964   8.6927   3.9178 1.335014 6.115944 
1 1 1  -22   38   25 o   8.4365   2.8358  -1.7007   0.9185  -1.9814   1.9999  -1.4623   1.6988   8.6324   4.1277   8.2406   3.8895 0.3918695 5.671508 
1 1 1  -22   38   26 o   21.275   3.2910   5.7171   1.0287   8.2391   1.9139   2.7863   2.2241   27.397   3.4929   15.154   5.5788 12.24314 6.582001 
1 1 1  -22   38   27 o   12.575   3.7286   1.3150   1.0875   1.3486   1.8278   1.2657   2.6849   12.091   4.8837   13.058   5.6355 -0.9667225 7.457163 
1 1 1  -22   39    1 o   35.199   3.9141   13.771   1.8727   14.970   3.5604   12.442   3.9506   37.410   4.7587   32.987   6.2157 4.422527 7.828199 
1 1 1  -22   39    2 o   26.753   5.3637   8.7156   2.1216   8.5371   4.1472   8.9026   4.3438   26.525   7.4896   26.981   7.6801 -0.4559345 10.72739 
1 1 1  -22   39    3 o   21.466   5.3067   5.1561   2.0483   6.6232   3.8031   3.4437   4.4390   23.558   7.3131   19.374   7.6916 4.184456 10.61332 
1 1 1  -22   39    4 o   46.215   3.4309   23.144   2.2001   19.191   4.5281   26.880   4.2793   41.964   5.3953   50.466   4.2398 -8.501892 6.861872 
1 1 1  -22   39    5 o   34.562   4.5314   13.936   1.9692   15.044   3.2379   12.217   5.0258   37.718   4.2923   31.406   7.9820 6.311949 9.062858 
1 1 1  -22   39    6 f   38.469   4.2766   16.496   2.3221   16.039   4.4544   16.994   4.8507   38.037   5.8553   38.900   6.2348 -0.8624268 8.553221 
1 1 1  -22   39    7 o   33.545   4.5963   12.592   2.1051   19.962   5.0688   7.3574   3.6004   42.297   5.9919   24.792   6.9713 17.50540 9.192510 
1 1 1  -22   39    8 o   30.664   5.5280   11.606   2.3994   9.9994   4.4636   13.474   5.1886   28.437   7.6712   32.891   7.9615 -4.454439 11.05590 
1 1 1  -22   39    9 o   17.004   5.8208   3.1119   2.3839   3.1119   2.3839  ?   ?    17.004   5.8208  ?   ?       ?      ? 
1 1 1  -22   39   10 o   52.583   3.0613   28.548   3.2195   28.548   3.2195  ?   ?    52.583   3.0613  ?   ?       ?      ? 
1 1 1  -22   39   11 o   66.382   2.5476   45.094   3.3823   45.094   3.3823  ?   ?    66.382   2.5476  ?   ?       ?      ? 
1 1 1  -22   39   12 o   44.804   3.2500   20.874   2.9123   20.874   2.9123  ?   ?    44.804   3.2500  ?   ?       ?      ? 
1 1 1  -22   39   13 o   23.268   5.4723   6.2638   2.5068   6.2638   2.5068  ?   ?    23.268   5.4723  ?   ?       ?      ? 
1 1 1  -22   39   14 o   15.965   5.0104   2.8539   1.7787   2.8539   1.7787  ?   ?    15.965   5.0104  ?   ?       ?      ? 
1 1 1  -22   39   15 o   49.698   2.8341   25.574   2.8170   25.574   2.8170  ?   ?    49.698   2.8341  ?   ?       ?      ? 
1 1 1  -22   39   16 o   17.748   4.9033   3.6280   1.7971   3.6280   1.7971  ?   ?    17.748   4.9033  ?   ?       ?      ? 
1 1 1  -22   39   17 o   18.870   5.4805   4.1994   2.1903   4.1994   2.1903  ?   ?    18.870   5.4805  ?   ?       ?      ? 
1 1 1  -22   39   18 o   13.708   4.9358   1.9231   1.7326   1.9231   1.7326  ?   ?    13.708   4.9358  ?   ?       ?      ? 
1 1 1  -22   39   19 o   24.743   5.6366   7.3974   2.7279   7.3974   2.7279  ?   ?    24.743   5.6366  ?   ?       ?      ? 
1 1 1  -22   39   20 o   8.7472   3.9592  -0.5253   1.4838  -0.5253   1.4838  ?   ?    8.7472   3.9592  ?   ?       ?      ? 
1 1 1  -22   39   21 o   18.191   5.8040   4.1195   2.3777   4.1195   2.3777  ?   ?    18.191   5.8040  ?   ?       ?      ? 
1 1 1  -22   39   22 o   9.0538   4.0334  -0.2335   1.4838  -0.2335   1.4838  ?   ?    9.0538   4.0334  ?   ?       ?      ? 
1 1 1  -22   39   23 o   10.536   3.3581  -0.1918   0.8655   1.2687   2.6819  -0.8878   1.2780   13.517   5.7259   7.5544   3.5101 5.962509 6.716196 
1 1 1  -22   39   24 o   28.911   3.0053   9.5407   1.2226   8.5494   2.4392   10.537   2.4515   27.202   4.4834   30.619   4.0031 -3.417368 6.010501 
1 1 1  -22   39   25 o   12.134   3.5316   1.0235   1.0114   0.0461   2.0337   1.9907   2.0122   10.695   4.7463   13.573   5.2307 -2.878066 7.063122 
1 1 1  -22   39   26 o   12.480   3.8368   0.3283   1.3536   2.5068   2.6634  -1.9231   2.7525   14.696   5.9119   10.264   4.8922 4.432248 7.673589 
1 1 1  -22   40    1 o   26.089   5.1151   8.3423   1.9865   6.8475   4.2271   9.6676   3.7478   23.630   7.7511   28.547   6.6766 -4.917688 10.23015 
1 1 1  -22   40    2 o   17.367   5.0185   2.3353   1.8359   2.1350   2.9460   2.6665   4.8722   15.951   6.2870   18.784   7.8239 -2.833710 10.03695 
1 1 1  -22   40    3 o   24.666   4.9953   7.0350   1.7758   4.8937   2.9491   10.276   4.4636   20.528   6.4534   28.805   7.6266 -8.276907 9.990585 
1 1 1  -22   40    4 o   28.811   4.9772   9.9776   2.0108   11.320   4.2363   8.7644   3.8277   30.692   7.0463   26.931   7.0313 3.760933 9.954361 
1 1 1  -22   40    5 o   24.691   5.2734   7.0143   2.2641   2.0490   4.3192   12.485   4.7585   17.543   7.3406   31.838   7.5730 -14.29524 10.54674 
1 1 1  -22   40    6 f   41.011   4.0205   18.220   2.2556   15.280   3.7908   22.539   5.5695   37.465   5.0592   44.557   6.2499 -7.092762 8.040940 
1 1 1  -22   40    7 o   20.104   5.0310   4.1883   1.8220   7.5663   4.2731   1.6773   3.1764   24.603   7.7737   15.605   6.3884 8.997631 10.06195 
1 1 1  -22   40    8 o   45.781   2.5834   21.464   2.3654   21.464   2.3654  ?   ?    45.781   2.5834  ?   ?       ?      ? 
1 1 1  -22   40    9 o   46.526   3.1198   22.432   2.9030   22.432   2.9030  ?   ?    46.526   3.1198  ?   ?       ?      ? 
1 1 1  -22   40   10 o   9.3395   4.0991  -0.1843   1.4684  -0.1843   1.4684  ?   ?    9.3395   4.0991  ?   ?       ?      ? 
1 1 1  -22   40   11 o   11.411   4.7338   0.6113   1.7725   0.6113   1.7725  ?   ?    11.411   4.7338  ?   ?       ?      ? 
1 1 1  -22   40   12 o   16.682   5.9274   3.0351   2.4914   3.0351   2.4914  ?   ?    16.682   5.9274  ?   ?       ?      ? 
1 1 1  -22   40   13 o   26.322   3.9622   7.4066   2.0859   7.4066   2.0859  ?   ?    26.322   3.9622  ?   ?       ?      ? 
1 1 1  -22   40   14 o   18.134   5.5619   3.8554   2.2088   3.8554   2.2088  ?   ?    18.134   5.5619  ?   ?       ?      ? 
1 1 1  -22   40   15 o   12.811   5.0018   1.3855   1.8524   1.3855   1.8524  ?   ?    12.811   5.0018  ?   ?       ?      ? 
1 1 1  -22   40   16 o   22.381   5.3438   5.8737   2.3624   5.8737   2.3624  ?   ?    22.381   5.3438  ?   ?       ?      ? 
1 1 1  -22   40   17 o   18.670   4.5784   3.9997   1.6988   3.9997   1.6988  ?   ?    18.670   4.5784  ?   ?       ?      ? 
1 1 1  -22   40   18 o   9.1803   4.3043  -1.5329   1.9999  -1.5329   1.9999  ?   ?    9.1803   4.3043  ?   ?       ?      ? 
1 1 1  -22   40   19 o   16.402   4.9418   3.1703   1.7541   3.1703   1.7541  ?   ?    16.402   4.9418  ?   ?       ?      ? 
1 1 1  -22   40   20 o   9.8935   4.5826  -1.1397   2.1565  -1.1397   2.1565  ?   ?    9.8935   4.5826  ?   ?       ?      ? 
1 1 1  -22   40   21 o   17.626   5.0202   3.8031   1.8555   3.8031   1.8555  ?   ?    17.626   5.0202  ?   ?       ?      ? 
1 1 1  -22   40   22 o   10.180   4.5339  -0.1874   1.8739  -0.1874   1.8739  ?   ?    10.180   4.5339  ?   ?       ?      ? 
1 1 1  -22   40   23 o   8.9436   4.3020  -2.4238   2.2548  -2.4238   2.2548  ?   ?    8.9436   4.3020  ?   ?       ?      ? 
1 1 1  -22   40   24 f   13.991   5.0124   2.2764   1.7848   2.2764   1.7848  ?   ?    13.991   5.0124  ?   ?       ?      ? 
1 1 1  -22   40   25 o   7.0900   3.5360  -4.5404   2.0367  -4.5404   2.0367  ?   ?    7.0900   3.5360  ?   ?       ?      ? 
1 1 1  -22   41    1 o   32.897   4.5956   12.828   2.0587   12.306   4.2701   13.314   3.9752   31.924   6.8841   33.870   6.0899 -1.945847 9.191179 
1 1 1  -22   41    2 o   20.007   5.2186   3.2585   2.3086   8.0609   4.3653  -2.1320   4.8998   25.162   7.8398   14.852   6.8901 10.30997 10.43729 
1 1 1  -22   41    3 o   26.079   5.6637   8.6545   2.2390   8.0947   3.8277   9.4433   5.3944   25.583   7.1862   26.574   8.7562 -0.9905758 11.32747 
1 1 1  -22   41    4 o   45.455   3.2486   21.760   1.9994   19.028   3.3178   25.903   5.0319   42.416   3.9110   48.495   5.1881 -6.079121 6.497130 
1 1 1  -22   41    5 o   43.602   3.9021   21.400   2.3116   22.822   4.1226   19.584   5.2623   46.044   4.4769   41.160   6.3925 4.883377 7.804251 
1 1 1  -22   41    6 o   16.137   4.7528   1.3903   1.7818  -0.4854   3.0966   3.9322   4.1963   12.972   5.8014   19.301   7.5298 -6.329683 9.505523 
1 1 1  -22   41    7 o   18.662   5.3375   2.8175   2.2282   0.1536   4.0427   6.0887   4.9643   15.145   6.7102   22.178   8.3024 -7.033577 10.67500 
1 1 1  -22   41    8 o   34.067   3.6431   12.239   2.4822   12.239   2.4822  ?   ?    34.067   3.6431  ?   ?       ?      ? 
1 1 1  -22   41    9 o   21.133   5.0119   5.1087   2.0890   5.1087   2.0890  ?   ?    21.133   5.0119  ?   ?       ?      ? 
1 1 1  -22   41   10 o   33.003   2.9600   11.305   1.9538   11.305   1.9538  ?   ?    33.003   2.9600  ?   ?       ?      ? 
1 1 1  -22   41   11 o   28.174   5.2061   9.0839   2.8232   9.0839   2.8232  ?   ?    28.174   5.2061  ?   ?       ?      ? 
1 1 1  -22   41   12 o   12.930   5.1920   1.2472   2.0490   1.2472   2.0490  ?   ?    12.930   5.1920  ?   ?       ?      ? 
1 1 1  -22   41   13 o   24.427   5.1815   6.9243   2.4545   6.9243   2.4545  ?   ?    24.427   5.1815  ?   ?       ?      ? 
1 1 1  -22   41   14 o   13.680   5.2184   1.7357   1.9876   1.7357   1.9876  ?   ?    13.680   5.2184  ?   ?       ?      ? 
1 1 1  -22   41   15 o   23.737   5.4060   6.6478   2.5098   6.6478   2.5098  ?   ?    23.737   5.4060  ?   ?       ?      ? 
1 1 1  -22   41   16 o   24.664   5.5683   7.3206   2.6819   7.3206   2.6819  ?   ?    24.664   5.5683  ?   ?       ?      ? 
1 1 1  -22   41   17 o   27.154   4.2878   8.1715   2.3286   8.1715   2.3286  ?   ?    27.154   4.2878  ?   ?       ?      ? 
1 1 1  -22   41   18 o   13.914   5.0867   2.0644   1.8463   2.0644   1.8463  ?   ?    13.914   5.0867  ?   ?       ?      ? 
1 1 1  -22   41   19 o   12.192   5.3695   0.3164   2.5375   0.3164   2.5375  ?   ?    12.192   5.3695  ?   ?       ?      ? 
1 1 1  -22   41   20 o   9.1359   4.0448  -0.1382   1.4653  -0.1382   1.4653  ?   ?    9.1359   4.0448  ?   ?       ?      ? 
1 1 1  -22   41   21 o   14.621   5.9331   2.0951   2.7156   2.0951   2.7156  ?   ?    14.621   5.9331  ?   ?       ?      ? 
1 1 1  -22   41   22 o   8.0885   3.7212  -0.7188   1.3916  -0.7188   1.3916  ?   ?    8.0885   3.7212  ?   ?       ?      ? 
1 1 1  -22   41   23 o   17.664   5.5117   4.0243   2.1565   4.0243   2.1565  ?   ?    17.664   5.5117  ?   ?       ?      ? 
1 1 1  -22   41   24 o   13.102   5.5893   1.3732   2.5866   1.3732   2.5866  ?   ?    13.102   5.5893  ?   ?       ?      ? 
1 1 1  -22   42    1 o   22.996   4.5786   6.4608   1.5721   7.5971   3.1304   5.3146   3.1580   25.104   6.2513   20.888   6.6914 4.215260 9.157144 
1 1 1  -22   42    2 o   25.359   5.2965   8.2808   2.1656   11.237   4.2117   5.1517   4.4575   29.980   7.1205   20.737   7.8427 9.243000 10.59291 
1 1 1  -22   42    3 o   30.376   5.1276   11.474   2.1754   15.225   4.8691   8.4449   3.9322   34.996   7.2033   25.755   7.2995 9.241360 10.25521 
1 1 1  -22   42    4 o   15.530   4.8444   0.6068   1.9669   1.1827   3.0996  -0.3932   5.3821   14.660   6.1802   16.400   7.4617 -1.739797 9.688786 
1 1 1  -22   42    5 o   26.398   5.8174   9.3826   2.4073   8.6753   4.7585   10.107   4.8722   25.407   8.2213   27.389   8.2328 -1.982197 11.63481 
1 1 1  -22   42    6 o   16.128   4.8428   1.3978   1.9405   3.1181   4.1718  -0.0983   3.6280   18.094   7.3499   14.162   6.3081 3.932590 9.685693 
1 1 1  -22   42    7 o   17.457   5.2211   2.2116   2.2400   3.0751   4.1779   1.2134   4.8292   18.024   7.3439   16.891   7.4234 1.133816 10.44221 
1 1 1  -22   42    8 o   34.312   3.9349   12.595   2.7003   12.595   2.7003  ?   ?    34.312   3.9349  ?   ?       ?      ? 
1 1 1  -22   42    9 o   48.383   3.0096   24.401   2.9123   24.401   2.9123  ?   ?    48.383   3.0096  ?   ?       ?      ? 
1 1 1  -22   42   10 o   13.686   5.6418   1.2657   2.4945   1.2657   2.4945  ?   ?    13.686   5.6418  ?   ?       ?      ? 
1 1 1  -22   42   11 o   10.164   4.4354  -0.0246   1.6988  -0.0246   1.6988  ?   ?    10.164   4.4354  ?   ?       ?      ? 
1 1 1  -22   42   12 o   21.403   5.8240   5.5050   2.5590   5.5050   2.5590  ?   ?    21.403   5.8240  ?   ?       ?      ? 
1 1 1  -22   42   13 o   9.1794   4.3231  -1.8493   2.0767  -1.8493   2.0767  ?   ?    9.1794   4.3231  ?   ?       ?      ? 
1 1 1  -22   42   14 o   11.556   4.8846   0.5775   1.9446   0.5775   1.9446  ?   ?    11.556   4.8846  ?   ?       ?      ? 
1 1 1  -22   42   15 o   10.603   4.8427  -0.8632   2.3101  -0.8632   2.3101  ?   ?    10.603   4.8427  ?   ?       ?      ? 
1 1 1  -22   42   16 o   19.130   5.6707   4.5158   2.3224   4.5158   2.3224  ?   ?    19.130   5.6707  ?   ?       ?      ? 
1 1 1  -22   42   17 o   14.039   5.6471   1.8002   2.4299   1.8002   2.4299  ?   ?    14.039   5.6471  ?   ?       ?      ? 
1 1 1  -22   42   18 o   23.878   5.6889   7.2008   2.6819   7.2008   2.6819  ?   ?    23.878   5.6889  ?   ?       ?      ? 
1 1 1  -22   42   19 o   10.851   4.7511   0.1843   1.9630   0.1843   1.9630  ?   ?    10.851   4.7511  ?   ?       ?      ? 
1 1 1  -22   42   20 o   14.828   5.9597   2.2948   2.7034   2.2948   2.7034  ?   ?    14.828   5.9597  ?   ?       ?      ? 
1 1 1  -22   42   21 o   7.2058   3.5119  -2.4822   1.6374  -2.4822   1.6374  ?   ?    7.2058   3.5119  ?   ?       ?      ? 
1 1 1  -22   42   22 o   13.724   5.2318   2.0859   1.9968   2.0859   1.9968  ?   ?    13.724   5.2318  ?   ?       ?      ? 
1 1 1  -22   42   23 o   8.8173   4.3747  -5.1179   2.9215  -5.1179   2.9215  ?   ?    8.8173   4.3747  ?   ?       ?      ? 
1 1 1  -22   43    1 o   19.909   5.3134   4.7477   2.0554   5.9443   4.2701   3.6372   3.9629   21.452   7.7462   18.366   7.2750 3.085979 10.62685 
1 1 1  -22   43    2 o   14.411   4.6055  -0.2572   1.9077   0.5192   3.0413  -1.5636   5.1179   13.694   5.9550   15.127   7.0272 -1.433259 9.211044 
1 1 1  -22   43    3 o   15.850   4.7882   0.9741   1.9572   3.8001   4.1963  -1.4961   3.6680   18.711   7.4626   12.990   6.0014 5.720881 9.576393 
1 1 1  -22   43    4 o   30.586   5.7006   12.688   2.5005   12.958   4.6725   12.377   5.3791   31.559   7.5028   29.614   8.5846 1.945488 11.40116 
1 1 1  -22   43    5 o   18.582   5.2077   3.4827   2.0822   4.6541   3.3331   1.5329   5.5480   19.520   6.8640   17.644   7.8337 1.875093 10.41547 
1 1 1  -22   43    6 o   14.470   4.7336  -2.1689   2.3893   0.6605   4.4175  -5.5019   5.2040   15.765   6.9958   13.175   6.3786 2.589654 9.467171 
1 1 1  -22   43    7 o   32.617   6.1215   12.767   3.8461   12.767   3.8461  ?   ?    32.617   6.1215  ?   ?       ?      ? 
1 1 1  -22   43    8 o   21.045   6.0672   5.3852   2.6941   5.3852   2.6941  ?   ?    21.045   6.0672  ?   ?       ?      ? 
1 1 1  -22   43    9 o   21.926   4.2933   5.3637   1.8155   5.3637   1.8155  ?   ?    21.926   4.2933  ?   ?       ?      ? 
1 1 1  -22   43   10 o   22.021   5.8094   5.8460   2.5958   5.8460   2.5958  ?   ?    22.021   5.8094  ?   ?       ?      ? 
1 1 1  -22   43   11 o   38.022   3.3368   15.292   2.5375   15.292   2.5375  ?   ?    38.022   3.3368  ?   ?       ?      ? 
1 1 1  -22   43   12 o   41.479   3.6475   18.475   3.0259   18.475   3.0259  ?   ?    41.479   3.6475  ?   ?       ?      ? 
1 1 1  -22   43   13 o   23.959   3.8017   6.2239   1.8217   6.2239   1.8217  ?   ?    23.959   3.8017  ?   ?       ?      ? 
1 1 1  -22   43   14 o   13.230   5.5667   1.1059   2.5068   1.1059   2.5068  ?   ?    13.230   5.5667  ?   ?       ?      ? 
1 1 1  -22   43   15 o   18.737   5.8470   4.3960   2.4269   4.3960   2.4269  ?   ?    18.737   5.8470  ?   ?       ?      ? 
1 1 1  -22   43   16 o   9.0376   4.3181  -2.1596   2.1780  -2.1596   2.1780  ?   ?    9.0376   4.3181  ?   ?       ?      ? 
1 1 1  -22   43   17 o   14.234   4.9622   2.3378   1.7388   2.3378   1.7388  ?   ?    14.234   4.9622  ?   ?       ?      ? 
1 1 1  -22   43   18 o   15.459   5.8456   2.7371   2.4760   2.7371   2.4760  ?   ?    15.459   5.8456  ?   ?       ?      ? 
1 1 1  -22   43   19 o   7.9905   3.9689  -4.8753   2.4392  -4.8753   2.4392  ?   ?    7.9905   3.9689  ?   ?       ?      ? 
1 1 1  -22   43   20 o   16.258   5.4609   3.3362   2.0982   3.3362   2.0982  ?   ?    16.258   5.4609  ?   ?       ?      ? 
1 1 1  -22   43   21 o   23.594   5.6623   7.2253   2.6419   7.2253   2.6419  ?   ?    23.594   5.6623  ?   ?       ?      ? 
1 1 1  -22   43   22 o   12.978   5.8527   0.6236   3.2133   0.6236   3.2133  ?   ?    12.978   5.8527  ?   ?       ?      ? 
1 1 1  -22   44    1 o   21.595   5.4331   5.9423   2.0551   7.7537   4.7401   4.5558   3.6280   23.755   8.2015   19.436   7.1281 4.318596 10.86619 
1 1 1  -22   44    2 o   23.488   6.0653   7.6166   2.5724   6.8813   4.4575   8.6200   6.0826   22.676   7.9412   24.300   9.1699 -1.623480 12.13052 
1 1 1  -22   44    3 o   22.575   5.1353   6.5017   1.8942   4.6234   3.5666   8.6292   4.0397   19.529   7.0767   25.620   7.4435 -6.090605 10.27060 
1 1 1  -22   44    4 o   13.720   4.6063  -4.0036   2.4902  -1.1858   4.6787  -7.2100   5.3238   14.756   6.8023   12.684   6.2130 2.071881 9.212634 
1 1 1  -22   44    5 o   19.142   5.4583   2.7319   2.6146   7.3329   4.8292  -2.7003   5.7016   23.111   8.2484   15.173   7.1510 7.937750 10.91657 
1 1 1  -22   44    6 o   19.262   5.6709   3.8569   2.5825   4.9029   4.8937   2.6880   5.4682   20.141   8.0503   18.383   7.9894 1.757780 11.34185 
1 1 1  -22   44    7 o   8.0298   3.9336  -3.6741   2.1350  -3.6741   2.1350  ?   ?    8.0298   3.9336  ?   ?       ?      ? 
1 1 1  -22   44    8 o   5.8382   2.9191  -3.7571   1.4346  -3.7571   1.4346  ?   ?    5.8382   2.9191  ?   ?       ?      ? 
1 1 1  -22   44    9 o   13.171   5.3806   1.2872   2.2487   1.2872   2.2487  ?   ?    13.171   5.3806  ?   ?       ?      ? 
1 1 1  -22   44   10 o   33.791   3.1319   12.064   2.1166   12.064   2.1166  ?   ?    33.791   3.1319  ?   ?       ?      ? 
1 1 1  -22   44   11 o   20.408   6.1488   5.2838   2.7156   5.2838   2.7156  ?   ?    20.408   6.1488  ?   ?       ?      ? 
1 1 1  -22   44   12 o   9.2341   4.2070  -0.7066   1.7234  -0.7066   1.7234  ?   ?    9.2341   4.2070  ?   ?       ?      ? 
1 1 1  -22   44   13 o   27.716   4.4169   8.6200   2.4484   8.6200   2.4484  ?   ?    27.716   4.4169  ?   ?       ?      ? 
1 1 1  -22   44   14 o   18.047   5.3199   4.0090   2.0490   4.0090   2.0490  ?   ?    18.047   5.3199  ?   ?       ?      ? 
1 1 1  -22   44   15 o   21.260   6.2992   6.0580   2.8662   6.0580   2.8662  ?   ?    21.260   6.2992  ?   ?       ?      ? 
1 1 1  -22   44   16 o   13.527   5.5780   1.5206   2.4392   1.5206   2.4392  ?   ?    13.527   5.5780  ?   ?       ?      ? 
1 1 1  -22   44   17 o   14.393   5.8354   2.0459   2.6235   2.0459   2.6235  ?   ?    14.393   5.8354  ?   ?       ?      ? 
1 1 1  -22   44   18 o   16.814   5.5756   3.6127   2.1873   3.6127   2.1873  ?   ?    16.814   5.5756  ?   ?       ?      ? 
1 1 1  -22   44   19 o   6.6324   3.2670  -2.7279   1.5114  -2.7279   1.5114  ?   ?    6.6324   3.2670  ?   ?       ?      ? 
1 1 1  -22   44   20 o   19.095   5.9828   4.9674   2.5375   4.9674   2.5375  ?   ?    19.095   5.9828  ?   ?       ?      ? 
1 1 1  -22   45    1 o   14.051   4.6383  -0.8267   1.9882  -0.4762   2.9706  -1.5360   6.0119   12.358   5.5973   15.745   7.3977 -3.386439 9.276608 
1 1 1  -22   45    2 o   19.467   5.8807   4.3727   2.8499   3.8123   5.2838   5.0289   6.1870   18.785   8.0004   20.148   8.6213 -1.362564 11.76149 
1 1 1  -22   45    3 o   29.713   4.9669   11.828   2.2326   16.702   4.4544   6.9304   4.4759   37.284   5.9737   22.142   7.9371 15.14182 9.933878 
1 1 1  -22   45    4 o   16.499   5.2381   0.3353   2.5290  -3.3546   4.4790   5.1210   5.8091   12.901   6.1710   20.096   8.4658 -7.194587 10.47618 
1 1 1  -22   45    5 o   25.153   5.3689   8.9588   2.2050   6.2607   4.7985   11.253   4.0796   21.122   8.0934   29.185   7.0567 -8.062435 10.73780 
1 1 1  -22   45    6 o   25.730   6.2813   10.459   2.9320   13.535   5.6986   7.1977   6.0395   29.583   8.9059   21.876   8.8602 7.706945 12.56256 
1 1 1  -22   45    7 o   20.882   6.3747   5.6125   2.9061   5.6125   2.9061  ?   ?    20.882   6.3747  ?   ?       ?      ? 
1 1 1  -22   45    8 o   5.8068   2.9211  -4.1411   1.4930  -4.1411   1.4930  ?   ?    5.8068   2.9211  ?   ?       ?      ? 
1 1 1  -22   45    9 o   12.036   5.3170   0.1229   2.5129   0.1229   2.5129  ?   ?    12.036   5.3170  ?   ?       ?      ? 
1 1 1  -22   45   10 o   18.006   5.2498   3.9229   2.0060   3.9229   2.0060  ?   ?    18.006   5.2498  ?   ?       ?      ? 
1 1 1  -22   45   11 o   19.235   6.1121   4.7524   2.6388   4.7524   2.6388  ?   ?    19.235   6.1121  ?   ?       ?      ? 
1 1 1  -22   45   12 o   17.762   4.9749   3.8277   1.8371   3.8277   1.8371  ?   ?    17.762   4.9749  ?   ?       ?      ? 
1 1 1  -22   45   13 o   9.6106   4.5315  -1.7388   2.2948  -1.7388   2.2948  ?   ?    9.6106   4.5315  ?   ?       ?      ? 
1 1 1  -22   45   14 o   11.566   5.0539   0.3318   2.2118   0.3318   2.2118  ?   ?    11.566   5.0539  ?   ?       ?      ? 
1 1 1  -22   45   15 o   18.614   6.4222   4.6141   2.9061   4.6141   2.9061  ?   ?    18.614   6.4222  ?   ?       ?      ? 
1 1 1  -22   45   16 o   12.934   5.7463   0.5530   2.9921   0.5530   2.9921  ?   ?    12.934   5.7463  ?   ?       ?      ? 
1 1 1  -22   45   17 o   7.3778   3.5665  -2.1105   1.6036  -2.1105   1.6036  ?   ?    7.3778   3.5665  ?   ?       ?      ? 
1 1 1  -22   45   18 o   9.7431   4.5942  -1.6312   2.3593  -1.6312   2.3593  ?   ?    9.7431   4.5942  ?   ?       ?      ? 
1 1 1  -22   45   19 f   13.435   5.1074   2.0429   1.8985   2.0429   1.8985  ?   ?    13.435   5.1074  ?   ?       ?      ? 
1 1 1  -22   46    1 o   18.412   5.3874   2.6740   2.6260   7.3267   4.7800  -2.9983   5.8276   22.168   8.1767   14.656   7.0169 7.512089 10.77478 
1 1 1  -22   46    2 o   22.301   5.8720   7.4495   2.5313   8.1746   4.3530   6.4420   6.0488   23.654   7.8657   20.948   8.7209 2.706099 11.74405 
1 1 1  -22   46    3 o   18.472   5.3759   4.0458   2.2794   3.2256   5.0842   4.7124   4.1318   17.896   7.7396   19.047   7.4633 -1.150690 10.75186 
1 1 1  -22   46    4 o   22.214   5.4567   7.0400   2.1602   7.7814   3.4744   5.8214   5.7108   24.062   6.8749   20.366   8.4759 3.696419 10.91348 
1 1 1  -22   46    5 o   14.571   4.6189   0.5513   1.9346   1.2902   4.3653  -0.0369   3.4744   15.681   6.9570   13.462   6.0776 2.218941 9.237829 
1 1 1  -22   46    6 o   13.142   5.0336   1.6865   1.8555   1.6865   1.8555  ?   ?    13.142   5.0336  ?   ?       ?      ? 
1 1 1  -22   46    7 o   14.205   5.8908   1.6650   2.7433   1.6650   2.7433  ?   ?    14.205   5.8908  ?   ?       ?      ? 
1 1 1  -22   46    8 o   27.662   4.4866   8.6784   2.4822   8.6784   2.4822  ?   ?    27.662   4.4866  ?   ?       ?      ? 
1 1 1  -22   46    9 o   28.910   5.2517   10.119   2.9245   10.119   2.9245  ?   ?    28.910   5.2517  ?   ?       ?      ? 
1 1 1  -22   46   10 o   28.815   3.7687   9.1546   2.1719   9.1546   2.1719  ?   ?    28.815   3.7687  ?   ?       ?      ? 
1 1 1  -22   46   11 o   10.320   4.6309  -0.2765   1.9876  -0.2765   1.9876  ?   ?    10.320   4.6309  ?   ?       ?      ? 
1 1 1  -22   46   12 o   9.3310   4.3894  -1.6312   2.1289  -1.6312   2.1289  ?   ?    9.3310   4.3894  ?   ?       ?      ? 
1 1 1  -22   46   13 o   15.948   5.7036   3.1027   2.3101   3.1027   2.3101  ?   ?    15.948   5.7036  ?   ?       ?      ? 
1 1 1  -22   46   14 o   17.885   6.4305   4.3377   2.9399   4.3377   2.9399  ?   ?    17.885   6.4305  ?   ?       ?      ? 
1 1 1  -22   46   15 o   16.098   5.3437   3.2471   2.0091   3.2471   2.0091  ?   ?    16.098   5.3437  ?   ?       ?      ? 
1 1 1  -22   46   16 o   22.293   6.4998   6.9642   3.0751   6.9642   3.0751  ?   ?    22.293   6.4998  ?   ?       ?      ? 
1 1 1  -22   46   17 o   17.492   6.9407   4.3807   3.6127   4.3807   3.6127  ?   ?    17.492   6.9407  ?   ?       ?      ? 
1 1 1  -22   47    1 o   18.094   5.4343   3.4379   2.6469   7.0103   4.9336  -0.6973   5.7108   20.960   8.1671   15.228   7.1711 5.732005 10.86858 
1 1 1  -22   47    2 o   20.454   5.5267   6.2450   2.3110   7.1055   3.7663   4.8783   5.9812   22.003   7.3164   18.905   8.2854 3.097834 11.05338 
1 1 1  -22   47    3 o   20.644   5.7779   6.5937   2.6208   8.4818   4.8415   4.3653   5.7139   22.830   8.2478   18.458   8.0938 4.372028 11.55575 
1 1 1  -22   47    4 o   22.724   6.1112   8.8721   2.7270   8.7828   4.8169   8.9887   6.2853   23.217   8.2427   22.232   9.0247 0.9842720 12.22237 
1 1 1  -22   47    5 f   12.958   4.3177  -2.2133   2.1282  -5.0504   4.7094   0.1260   3.8830   12.048   5.8879   13.867   6.3169 -1.818667 8.635488 
1 1 1  -22   47    6 o   13.337   5.2055   1.7787   2.0060   1.7787   2.0060  ?   ?    13.337   5.2055  ?   ?       ?      ? 
1 1 1  -22   47    7 o   26.894   5.7174   9.0808   2.9829   9.0808   2.9829  ?   ?    26.894   5.7174  ?   ?       ?      ? 
1 1 1  -22   47    8 o   8.4677   3.8932  -0.7926   1.5206  -0.7926   1.5206  ?   ?    8.4677   3.8932  ?   ?       ?      ? 
1 1 1  -22   47    9 o   19.359   5.3645   4.6479   2.1473   4.6479   2.1473  ?   ?    19.359   5.3645  ?   ?       ?      ? 
1 1 1  -22   47   10 o   19.672   6.3669   5.1978   2.8539   5.1978   2.8539  ?   ?    19.672   6.3669  ?   ?       ?      ? 
1 1 1  -22   47   11 o   18.221   5.5519   4.2547   2.2057   4.2547   2.2057  ?   ?    18.221   5.5519  ?   ?       ?      ? 
1 1 1  -22   47   12 o   16.679   5.9372   3.5942   2.5006   3.5942   2.5006  ?   ?    16.679   5.9372  ?   ?       ?      ? 
1 1 1  -22   47   13 o   6.5567   3.2556  -3.4652   1.6343  -3.4652   1.6343  ?   ?    6.5567   3.2556  ?   ?       ?      ? 
1 1 1  -22   47   14 o   10.554   4.8590  -0.7526   2.3777  -0.7526   2.3777  ?   ?    10.554   4.8590  ?   ?       ?      ? 
1 1 1  -22   47   15 o   15.191   6.2819   2.6327   3.1058   2.6327   3.1058  ?   ?    15.191   6.2819  ?   ?       ?      ? 
1 1 1  -22   48    1 f   16.606   7.3321   2.4545   4.7708   2.4545   4.7708  ?   ?    16.606   7.3321  ?   ?       ?      ? 
1 1 1  -22   48    2 o   17.122   5.4485   2.4071   2.7704   0.8970   5.2808   4.0735   5.8276   15.872   7.2797   18.372   8.1088 -2.499570 10.89708 
1 1 1  -22   48    3 o   18.532   5.5502   3.9907   2.7040   6.4881   4.6879   0.5868   6.3898   20.578   7.9728   16.487   7.7235 4.091013 11.10034 
1 1 1  -22   48    4 o   17.013   5.3746   2.3700   2.6973   3.9537   4.9275   0.4547   5.9597   17.937   7.6852   16.088   7.5157 1.849058 10.74928 
1 1 1  -22   48    5 o   12.041   4.0935  -3.6666   1.9937  -0.0246   4.3899  -6.6970   3.6526   14.343   6.6029   9.7394   4.8402 4.603239 8.186951 
1 1 1  -22   48    6 o   13.569   5.2061   1.9415   1.9876   1.9415   1.9876  ?   ?    13.569   5.2061  ?   ?       ?      ? 
1 1 1  -22   48    7 o   15.613   6.0968   2.8877   2.7525   2.8877   2.7525  ?   ?    15.613   6.0968  ?   ?       ?      ? 
1 1 1  -22   48    8 o   24.200   5.4940   7.4097   2.5989   7.4097   2.5989  ?   ?    24.200   5.4940  ?   ?       ?      ? 
1 1 1  -22   48    9 o   15.578   5.4920   3.0044   2.1350   3.0044   2.1350  ?   ?    15.578   5.4920  ?   ?       ?      ? 
1 1 1  -22   48   10 o   16.903   6.1984   3.7509   2.7433   3.7509   2.7433  ?   ?    16.903   6.1984  ?   ?       ?      ? 
1 1 1  -22   48   11 o   12.910   5.3301   1.4377   2.2303   1.4377   2.2303  ?   ?    12.910   5.3301  ?   ?       ?      ? 
1 1 1  -22   48   12 o   9.5971   4.5892  -2.1504   2.4730  -2.1504   2.4730  ?   ?    9.5971   4.5892  ?   ?       ?      ? 
1 1 1  -22   48   13 o   27.160   6.6636   10.485   3.5973   10.485   3.5973  ?   ?    27.160   6.6636  ?   ?       ?      ? 
1 1 1  -22   49    1 o   15.460   5.0269   1.3902   2.1924  -0.4116   3.3792   4.7186   6.2423   12.598   5.7970   18.321   8.2143 -5.723211 10.05389 
1 1 1  -22   49    2 o   13.823   4.5853  -0.7494   2.2667  -1.6159   4.8875   0.0000   4.2271   13.690   6.5230   13.957   6.4461 -0.2673807 9.170696 
1 1 1  -22   49    3 o   16.778   5.2725   3.0722   2.3255   2.5190   3.5758   4.1011   6.6509   15.531   6.5969   18.026   8.2266 -2.495423 10.54493 
1 1 1  -22   49    4 o   14.892   4.9486  -2.1078   2.9247   2.8385   5.0012  -9.0747   7.0441   16.616   7.4036   13.167   6.5682 3.449010 9.897171 
1 1 1  -22   49    5 o   12.889   5.4623   1.2165   2.4422   1.2165   2.4422  ?   ?    12.889   5.4623  ?   ?       ?      ? 
1 1 1  -22   49    6 o   10.992   4.7933   0.3625   1.9814   0.3625   1.9814  ?   ?    10.992   4.7933  ?   ?       ?      ? 
1 1 1  -22   49    7 o   14.203   5.4003   2.2948   2.1228   2.2948   2.1228  ?   ?    14.203   5.4003  ?   ?       ?      ? 
1 1 1  -22   49    8 o   12.245   5.0163   1.2595   1.9599   1.2595   1.9599  ?   ?    12.245   5.0163  ?   ?       ?      ? 
1 1 1  -22   49    9 o   14.714   5.1910   2.6358   1.9077   2.6358   1.9077  ?   ?    14.714   5.1910  ?   ?       ?      ? 
1 1 1  -22   49   10 o   9.5292   4.6230  -3.1304   2.7648  -3.1304   2.7648  ?   ?    9.5292   4.6230  ?   ?       ?      ? 
1 1 1  -22   49   11 o   11.106   4.8368   0.5192   2.0122   0.5192   2.0122  ?   ?    11.106   4.8368  ?   ?       ?      ? 
1 1 1  -22   50    1 o   14.967   4.5983   2.1752   1.8109   2.3224   3.6157   2.0275   3.6280   15.108   6.5302   14.826   6.4757 0.2811308 9.196635 
1 1 1  -22   50    2 o   14.145   4.4806   1.4646   1.5521   2.7156   5.0104   0.9032   2.2487   16.210   7.3095   12.080   5.1841 4.130718 8.961232 
1 1 1  -22   50    3 o   20.505   5.0742   6.2444   2.2396   8.5678   3.2287   0.9830   7.3114   24.692   6.4629   16.319   7.8245 8.372725 10.14846 
1 1 1  -22   50    4 o   18.587   5.7747   5.5916   2.8581   2.9307   5.0473   9.0655   6.5894   16.349   7.3562   20.826   8.9038 -4.476240 11.54949 
1 1 1  -22   50    5 o   10.902   4.9310  -0.1444   2.2979  -0.1444   2.2979  ?   ?    10.902   4.9310  ?   ?       ?      ? 
1 1 1  -22   50    6 o   18.970   5.4813   4.7524   2.1965   4.7524   2.1965  ?   ?    18.970   5.4813  ?   ?       ?      ? 
1 1 1  -22   50    7 o   11.767   5.0624   0.8479   2.1535   0.8479   2.1535  ?   ?    11.767   5.0624  ?   ?       ?      ? 
1 1 1  -21    0    1 o  519.067   6.3368  2703.65   65.762  2703.65   65.762  2703.65   65.762  519.067   6.3368  519.067   6.3368 0.000000 0.000000 
1 1 1  -21    0    2 o   13.778   5.7171   2.6757   1.5606   2.6757   1.5606   2.6757   1.5606   13.778   5.7171   13.778   5.7171 0.000000 0.000000 
1 1 1  -21    0    3 o   66.085   2.1269   43.822   2.8047   43.822   2.8047   43.822   2.8047   66.085   2.1269   66.085   2.1269 0.000000 0.000000 
1 1 1  -21    0    4 o  183.887   3.0808  338.672   11.323  338.672   11.323  338.672   11.323  183.887   3.0808  183.887   3.0808 0.000000 0.000000 
1 1 1  -21    0    5 o   33.905   2.5895   11.701   1.7357   11.701   1.7357   11.701   1.7357   33.905   2.5895   33.905   2.5895 0.000000 0.000000 
1 1 1  -21    0    6 o   94.140   1.8551   88.750   3.4898   88.750   3.4898   88.750   3.4898   94.140   1.8551   94.140   1.8551 0.000000 0.000000 
1 1 1  -21    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    0    9 o  101.100   3.0141  102.549   6.0826  102.549   6.0826  102.549   6.0826  101.100   3.0141  101.100   3.0141 0.000000 0.000000 
1 1 1  -21    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    0   12 o   59.266   1.9536   35.251   2.3101   35.251   2.3101   35.251   2.3101   59.266   1.9536   59.266   1.9536 0.000000 0.000000 
1 1 1  -21    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    0   15 o   36.659   2.4353   13.624   1.7695   13.624   1.7695   13.624   1.7695   36.659   2.4353   36.659   2.4353 0.000000 0.000000 
1 1 1  -21    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    0   17 o   4.0752   2.9273  -1.3732   1.0168  -1.3732   1.0168  -1.3732   1.0168   4.0752   2.9273   4.0752   2.9273 0.000000 0.000000 
1 1 1  -21    0   18 o  104.363   2.3295  109.176   4.8568  109.176   4.8568  109.176   4.8568  104.363   2.3295  104.363   2.3295 0.000000 0.000000 
1 1 1  -21    0   19 o   63.644   2.5502   40.756   3.2348   40.756   3.2348   40.756   3.2348   63.644   2.5502   63.644   2.5502 0.000000 0.000000 
1 1 1  -21    0   20 o  139.695   2.5528  195.659   7.1270  195.659   7.1270  195.659   7.1270  139.695   2.5528  139.695   2.5528 0.000000 0.000000 
1 1 1  -21    0   21 o   86.378   1.9529   74.809   3.3700   74.809   3.3700   74.809   3.3700   86.378   1.9529   86.378   1.9529 0.000000 0.000000 
1 1 1  -21    0   22 o   44.584   2.3742   20.085   2.1043   20.085   2.1043   20.085   2.1043   44.584   2.3742   44.584   2.3742 0.000000 0.000000 
1 1 1  -21    0   23 o  138.019   2.4088  191.103   6.6447  191.103   6.6447  191.103   6.6447  138.019   2.4088  138.019   2.4088 0.000000 0.000000 
1 1 1  -21    0   24 o   6.2636   4.2468  -0.6328   1.5237  -0.6328   1.5237  -0.6328   1.5237   6.2636   4.2468   6.2636   4.2468 0.000000 0.000000 
1 1 1  -21    0   25 f   8.0726   5.2098   0.1352   1.8924   0.1352   1.8924   0.1352   1.8924   8.0726   5.2098   8.0726   5.2098 0.000000 0.000000 
1 1 1  -21    0   26 o   77.789   2.0627   60.786   3.2041   60.786   3.2041   60.786   3.2041   77.789   2.0627   77.789   2.0627 0.000000 0.000000 
1 1 1  -21    0   27 o   14.996   6.5084   3.2840   2.0029   3.2840   2.0029   3.2840   2.0029   14.996   6.5084   14.996   6.5084 0.000000 0.000000 
1 1 1  -21    0   28 o   43.842   2.7300   19.550   2.3747   19.550   2.3747   19.550   2.3747   43.842   2.7300   43.842   2.7300 0.000000 0.000000 
1 1 1  -21    0   29 o   49.377   2.1364   24.619   2.1012   24.619   2.1012   24.619   2.1012   49.377   2.1364   49.377   2.1364 0.000000 0.000000 
1 1 1  -21    0   30 o  107.116   2.4218  115.651   5.1825  115.651   5.1825  115.651   5.1825  107.116   2.4218  107.116   2.4218 0.000000 0.000000 
1 1 1  -21    0   31 o   71.634   2.1787   51.772   3.1150   51.772   3.1150   51.772   3.1150   71.634   2.1787   71.634   2.1787 0.000000 0.000000 
1 1 1  -21    0   32 o   27.103   3.1676   7.7445   1.6773   7.7445   1.6773   7.7445   1.6773   27.103   3.1676   27.103   3.1676 0.000000 0.000000 
1 1 1  -21    0   33 o   4.0592   3.0122  -4.4820   1.6589  -4.4820   1.6589  -4.4820   1.6589   4.0592   3.0122   4.0592   3.0122 0.000000 0.000000 
1 1 1  -21    0   34 o   30.340   3.6954   9.8396   2.1873   9.8396   2.1873   9.8396   2.1873   30.340   3.6954   30.340   3.6954 0.000000 0.000000 
1 1 1  -21    0   35 o   15.729   4.6347   3.1273   1.2657   3.1273   1.2657   3.1273   1.2657   15.729   4.6347   15.729   4.6347 0.000000 0.000000 
1 1 1  -21    0   36 o   17.550   5.0048   3.8799   1.5206   3.8799   1.5206   3.8799   1.5206   17.550   5.0048   17.550   5.0048 0.000000 0.000000 
1 1 1  -21    0   37 o   7.1886   4.5047   0.4547   1.3056   0.4547   1.3056   0.4547   1.3056   7.1886   4.5047   7.1886   4.5047 0.000000 0.000000 
1 1 1  -21    0   38 o   49.293   2.0203   24.751   1.9845   24.751   1.9845   24.751   1.9845   49.293   2.0203   49.293   2.0203 0.000000 0.000000 
1 1 1  -21    0   39 o   28.868   3.1911   8.9211   1.8033   8.9211   1.8033   8.9211   1.8033   28.868   3.1911   28.868   3.1911 0.000000 0.000000 
1 1 1  -21    0   40 o   13.138   5.2261   2.5620   1.3210   2.5620   1.3210   2.5620   1.3210   13.138   5.2261   13.138   5.2261 0.000000 0.000000 
1 1 1  -21    1    1 o  164.890   2.7387   0.0000   0.0000  ?   ?   272.194   9.0317  ?   ?   164.890   2.7387      ?      ? 
1 1 1  -21    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    1    3 f  109.478   1.5001  119.458   2.2933  125.082   5.1210  114.896   4.1533  111.796   2.2903  107.159   1.9379 4.637009 3.000204 
1 1 1  -21    1    4 o   88.374   1.2758   77.660   1.5715   82.978   3.5543   73.445   2.8170   91.066   1.9515   85.683   1.6439 5.383171 2.551597 
1 1 1  -21    1    5 o  106.455   1.4694  113.415   2.2118  111.507   4.4390  115.311   4.4083  105.562   2.1026  107.349   2.0533 -1.786743 2.938837 
1 1 1  -21    1    6 o  134.174   2.0596  175.310   3.6698  157.093   5.9197  205.022   9.6553  125.284   2.3625  143.064   3.3745 -17.77942 4.119298 
1 1 1  -21    1    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    1    9 o  309.102   3.0160  957.028   13.172  1018.18   27.156  899.432   25.577  318.682   4.2607  299.521   4.2697 19.16113 6.031956 
1 1 1  -21    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    1   11 o  281.626   2.7192  794.687   10.824  835.491   22.125  755.604   21.191  288.703   3.8317  274.549   3.8592 14.15396 5.438311 
1 1 1  -21    1   12 o   67.334   1.2366   45.243   1.1742   40.553   2.2333   50.442   2.4760   63.664   1.7540   71.003   1.7436 -7.339317 2.473189 
1 1 1  -21    1   13 o  103.359   1.4839  106.356   2.1564   97.831   3.9844  116.413   4.7002   98.872   2.0149  107.847   2.1791 -8.975151 2.967885 
1 1 1  -21    1   14 o  115.184   1.9949   0.0000   0.0000  ?   ?   132.778   4.5957  ?   ?   115.184   1.9949      ?      ? 
1 1 1  -21    1   15 o  209.025   2.2032  437.912   6.5110  428.842   13.081  446.902   12.964  206.863   3.1616  211.187   3.0693 -4.324020 4.406409 
1 1 1  -21    1   16 o   85.593   1.3368   72.772   1.6068   64.512   2.9430   82.704   3.5389   80.286   1.8328   90.900   1.9466 -10.61340 2.673666 
1 1 1  -21    1   17 o  104.785   1.4128  109.304   2.0821   99.096   3.8523  121.310   4.5312   99.495   1.9359  110.075   2.0582 -10.58054 2.825610 
1 1 1  -21    1   18 o  112.645   2.5608   0.0000   0.0000  ?   ?   127.162   5.7692  ?   ?   112.645   2.5608      ?      ? 
1 1 1  -21    1   19 o   85.704   1.7236   73.156   1.9356   75.792   5.0473   71.516   3.1396   86.903   2.9040   84.505   1.8576 2.397873 3.447297 
1 1 1  -21    1   20 f   57.646   1.3662   33.401   1.1082   29.553   2.2149   37.254   2.2180   54.306   2.0393   60.986   1.8184 -6.679878 2.732303 
1 1 1  -21    1   21 o  144.643   1.8428  210.123   3.7673  214.616   7.4496  205.526   7.6216  146.221   2.5474  143.066   2.6637 3.155319 3.685688 
1 1 1  -21    1   22 o   56.544   1.3370   31.721   1.0392   29.722   1.7940   34.474   2.4699   54.465   1.6470   58.623   2.1066 -4.157299 2.673997 
1 1 1  -21    1   23 o   87.764   1.5512   76.931   1.9138   83.693   4.1718   71.200   3.5359   91.296   2.2848   84.233   2.0989 7.062546 3.102473 
1 1 1  -21    1   24 o   82.146   1.5768   67.549   1.8253   76.210   3.8799   59.855   3.4468   87.102   2.2272   77.191   2.2326 9.910980 3.153614 
1 1 1  -21    1   25 f   28.361   2.3677   8.5906   0.8578   12.116   1.7203   5.0842   1.7111   34.695   2.4792   22.026   4.0346 12.66960 4.735466 
1 1 1  -21    1   26 o   92.717   1.5970   86.397   2.0925   82.956   4.0643   90.049   4.3131   90.821   2.2375   94.614   2.2793 -3.793045 3.194019 
1 1 1  -21    1   27 o   33.540   1.9509   11.301   0.9204   13.071   1.9876   9.7751   1.7142   35.972   2.7627   31.108   2.7552 4.863657 3.901718 
1 1 1  -21    1   28 o   25.476   3.1315   7.1640   1.0470   4.0090   2.1443   10.174   2.0459   19.304   5.3644   31.649   3.2323 -12.34497 6.262928 
1 1 1  -21    1   29 o   21.299   2.7187   4.9923   0.7710   7.3267   1.5299   2.6204   1.5544   26.869   2.8469   15.729   4.6326 11.13935 5.437458 
1 1 1  -21    1   30 o   38.581   2.1166   15.242   1.1457   12.899   2.2671   17.636   2.3163   35.520   3.1914   41.642   2.7812 -6.122986 4.233182 
1 1 1  -21    1   31 o   24.135   2.6260   6.0386   0.8931   5.9474   1.8647   6.1225   1.7142   23.917   3.8983   24.353   3.5195 -0.4357090 5.252024 
1 1 1  -21    1   32 o   47.986   1.7073   23.363   1.1527   27.199   2.4330   19.910   2.1903   51.741   2.3511   44.230   2.4761 7.511372 3.414509 
1 1 1  -21    1   33 o   10.995   3.3171   0.1148   0.9041  -0.5038   1.6220   0.8940   2.0429   9.4144   4.2049   12.575   5.1314 -3.160497 6.634220 
1 1 1  -21    1   34 o  102.147   1.9501  107.427   2.8123  116.653   5.7262   98.522   5.5265  106.532   2.6876   97.763   2.8265 8.768799 3.900254 
1 1 1  -21    1   35 f   20.127   2.7121   4.3938   0.7337   4.0120   1.3117   4.8783   1.6650   19.237   3.5421   21.016   4.1079 -1.778410 5.424133 
1 1 1  -21    1   36 o   24.500   2.2640   6.3928   0.7641   5.0627   1.5790   7.6401   1.4807   21.834   3.6160   27.166   2.7252 -5.332783 4.527960 
1 1 1  -21    1   37 o   62.351   1.4828   39.663   1.2984   47.275   2.8047   33.101   2.4177   67.916   2.0649   56.786   2.1287 11.12964 2.965654 
1 1 1  -21    1   38 o   17.196   2.7779   3.4693   0.7437   1.1889   1.5974   5.4559   1.3916   11.742   4.6291   22.649   3.0721 -10.90666 5.555799 
1 1 1  -21    1   39 o   10.900   3.0446   0.9324   0.7035   0.4977   1.4070   1.3670   1.4070   10.016   4.1901   11.785   4.4183 -1.769110 6.089169 
1 1 1  -21    1   40 o   14.494   3.3238   2.3825   0.8461   3.8031   1.7203   1.0076   1.6650   17.625   4.7659   11.364   4.6342 6.260274 6.647563 
1 1 1  -21    2    1 o  232.322   2.4612  539.415   8.0385  561.245   17.357  520.584   14.973  236.666   3.6669  227.978   3.2839 8.688400 4.922413 
1 1 1  -21    2    2 o  187.454   2.1340  351.897   5.6554  350.159   11.455  353.593   11.170  186.993   3.0631  187.916   2.9720 -0.9225769 4.267943 
1 1 1  -21    2    3 o  148.084   1.7780  217.770   3.6751  238.150   8.3098  201.609   6.5894  154.237   2.6938  141.931   2.3213 12.30542 3.556031 
1 1 1  -21    2    4 o  169.179   1.9031  286.468   4.5380  287.797   9.5416  285.263   8.6538  169.544   2.8139  168.813   2.5631 0.7310028 3.806268 
1 1 1  -21    2    5 o  137.067   1.7560  186.980   3.3866  165.765   6.2884  211.740   7.3390  128.692   2.4432  145.443   2.5230 -16.75140 3.512069 
1 1 1  -21    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    2    9 o  311.827   3.0162  975.268   13.290  954.537   26.987  995.383   26.186  308.540   4.3734  315.113   4.1550 -6.573456 6.032462 
1 1 1  -21    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    2   11 o   31.946   1.9542   10.387   0.8602   8.6845   1.8432   11.876   1.6128   29.446   3.1298   34.447   2.3410 -5.000740 3.908470 
1 1 1  -21    2   12 o  244.873   3.2975  600.797   16.149  600.797   16.149  ?   ?   244.873   3.2975  ?   ?       ?      ? 
1 1 1  -21    2   13 o   86.708   1.3754   74.820   1.6752   69.105   3.0812   81.629   3.6710   83.102   1.8539   90.314   2.0324 -7.211433 2.750892 
1 1 1  -21    2   14 o  117.534   1.4439  138.266   2.3980  137.825   4.9060  138.688   4.6909  117.349   2.0903  117.720   1.9924 -0.3715591 2.887778 
1 1 1  -21    2   15 o  201.033   2.1498  404.736   6.1078  414.972   12.564  395.053   11.886  203.499   3.0871  198.567   2.9928 4.931824 4.299685 
1 1 1  -21    2   16 o  151.650   2.3468   0.0000   0.0000  ?   ?   230.292   7.1178  ?   ?   151.650   2.3468      ?      ? 
1 1 1  -21    2   17 o  167.036   1.8761  279.367   4.4225  274.388   8.4818  284.793   9.2406  165.493   2.5626  168.579   2.7407 -3.086090 3.752117 
1 1 1  -21    2   18 o   66.938   1.8341   44.876   1.7351   43.214   3.3761   46.633   3.5697   65.665   2.5707   68.211   2.6166 -2.545624 3.668151 
1 1 1  -21    2   19 o  101.329   2.0220  105.343   2.7803  119.925   5.0411   87.411   6.1993  109.385   2.3043   93.272   3.3232 16.11293 4.043964 
1 1 1  -21    2   20 o  169.461   2.7355   0.0000   0.0000  ?   ?   288.255   9.2713  ?   ?   169.461   2.7355      ?      ? 
1 1 1  -21    2   21 o  115.035   1.5905  132.732   2.5874  133.810   5.1610  131.647   5.1886  115.506   2.2341  114.564   2.2645 0.9418488 3.181025 
1 1 1  -21    2   22 o   38.444   1.7072   14.718   0.9164   18.678   2.0244   11.443   1.6742   43.134   2.3467   33.754   2.4800 9.379345 3.414342 
1 1 1  -21    2   23 f   52.963   1.5499   28.116   1.1590   29.525   2.4238   26.825   2.2211   54.229   2.2348   51.697   2.1481 2.531479 3.099795 
1 1 1  -21    2   24 o   33.016   2.0425   10.970   0.9518   9.9594   1.8371   12.058   1.9753   31.436   2.9219   34.595   2.8549 -3.159285 4.085068 
1 1 1  -21    2   25 o   11.963   2.9942   0.8730   0.7282   2.3071   1.4162  -0.6451   1.4991   14.925   4.4290   9.0001   4.0306 5.924958 5.988458 
1 1 1  -21    2   26 o  107.764   1.6821  116.856   2.5620  110.798   5.0350  123.132   5.2163  104.915   2.3996  110.613   2.3579 -5.698029 3.364144 
1 1 1  -21    2   27 o   39.937   1.9578   16.179   1.0887   15.428   2.3808   16.813   2.0060   39.036   3.0495   40.839   2.4560 -1.803490 3.915552 
1 1 1  -21    2   28 o   91.719   1.6687   83.266   2.1276  102.651   4.9643   68.727   3.7233  100.855   2.4611   82.584   2.2542 18.27060 3.337476 
1 1 1  -21    2   29 o   34.762   1.7599   12.258   0.8611   13.074   1.6773   11.397   1.7695   35.979   2.3310   33.545   2.6375 2.433655 3.519893 
1 1 1  -21    2   30 o   23.789   3.0863   6.0956   0.9984   7.3820   1.9415   4.7339   2.0552   26.783   3.6245   20.795   4.9963 5.987700 6.172535 
1 1 1  -21    2   31 o   67.751   1.4745   46.742   1.3989   52.967   2.7525   40.308   2.8447   72.435   1.9000   63.067   2.2553 9.367847 2.948923 
1 1 1  -21    2   32 o   37.792   2.3415   15.635   1.1384   21.470   2.1688   9.1883   2.3962   45.966   2.3592   29.617   4.0452 16.34912 4.682912 
1 1 1  -21    2   33 o   67.687   2.0757   46.861   1.9568   44.424   3.5051   49.941   4.4298   65.876   2.6604   69.498   3.1870 -3.622246 4.151478 
1 1 1  -21    2   34 o   25.787   2.9515   6.9905   0.9682   6.3068   1.5452   8.1377   2.5928   24.648   3.1345   26.926   5.0019 -2.277346 5.902913 
1 1 1  -21    2   35 o   14.262   3.3469   2.1917   0.7811   2.1197   1.4223   2.2794   1.7326   13.960   4.4925   14.564   4.9624 -0.6033163 6.693878 
1 1 1  -21    2   36 o   13.143   3.3388   1.7007   0.7971   2.0582   1.4008   1.2288   1.8493   13.752   4.4617   12.535   4.9683 1.217006 6.677658 
1 1 1  -21    2   37 o   8.5326   2.6697  -0.4026   0.6411  -1.1244   1.1551   0.4977   1.4408   6.8557   3.2274   10.210   4.2537 -3.353839 5.339439 
1 1 1  -21    2   38 o   25.299   2.2320   6.8207   0.7885   6.6970   1.4408   6.9704   1.7418   25.189   2.8599   25.408   3.4276 -0.2192421 4.464052 
1 1 1  -21    2   39 o   22.321   2.6885   5.5217   0.8284   6.2515   1.7818   4.8875   1.5483   23.853   3.7349   20.790   3.8681 3.062952 5.376977 
1 1 1  -21    2   40 o   18.607   3.0182   4.0880   0.7790   4.5957   1.6005   3.6065   1.5176   19.824   4.1685   17.390   4.3660 2.433826 6.036443 
1 1 1  -21    3    1 o  171.785   1.9363  293.783   4.6644  317.623   10.300  274.053   8.5248  178.107   2.8916  165.462   2.5761 12.64482 3.872669 
1 1 1  -21    3    2 o   55.887   1.4330   31.214   1.1313   29.516   2.1842   33.039   2.3470   54.312   2.0108   57.462   2.0422 -3.149933 2.866005 
1 1 1  -21    3    3 o   70.857   1.3894   49.584   1.3760   60.349   3.1119   41.051   2.4668   77.661   2.0035   64.053   1.9256 13.60813 2.778859 
1 1 1  -21    3    4 o  190.150   2.1206  362.849   5.6848  338.239   11.554  386.688   11.191  183.776   3.1434  196.523   2.8473 -12.74776 4.241284 
1 1 1  -21    3    5 o  128.077   1.6611  160.063   2.9389  203.913   7.0533  128.741   5.0381  142.732   2.4708  113.422   2.2209 29.31042 3.322274 
1 1 1  -21    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    3    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    3    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    3    9 o   56.198   2.8674   31.647   2.2780   30.287   4.4790   33.055   4.6356   54.969   4.0741   57.427   4.0361 -2.458103 5.734867 
1 1 1  -21    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    3   11 o  135.187   1.5306  182.292   2.9082  192.270   6.3099  173.761   5.3944  138.601   2.2763  131.772   2.0469 6.829041 3.061225 
1 1 1  -21    3   12 o  119.584   1.5844  142.404   2.6639  155.354   5.8030  131.414   4.9244  124.580   2.3290  114.588   2.1487 9.991905 3.168829 
1 1 1  -21    3   13 o  167.395   1.8216  279.642   4.2997  306.883   9.1361  255.424   8.1224  175.068   2.6093  159.722   2.5427 15.34579 3.643290 
1 1 1  -21    3   14 o  154.760   1.8347  239.576   4.0066  246.227   8.3988  233.509   7.6616  156.805   2.6781  152.715   2.5085 4.089996 3.669429 
1 1 1  -21    3   15 o   73.769   1.3487   53.637   1.3879   43.905   2.4668   66.155   3.1734   66.236   1.8621   81.302   1.9516 -15.06641 2.697466 
1 1 1  -21    3   16 o   27.606   2.0744   7.6564   0.8012   9.3419   1.6712   6.1041   1.5391   30.536   2.7364   24.676   3.1185 5.859621 4.148863 
1 1 1  -21    3   17 o   56.430   1.6237   31.326   1.2609   44.194   2.9276   21.590   2.2149   66.432   2.2035   46.427   2.3854 20.00500 3.247329 
1 1 1  -21    3   18 o  156.067   1.9662  244.074   4.3375  253.338   8.8873  235.241   8.4726  158.956   2.7955  153.177   2.7656 5.778351 3.932369 
1 1 1  -21    3   19 f   91.601   1.4912   83.962   1.9281   76.351   3.7171   92.163   4.0059   87.293   2.1291   95.910   2.0884 -8.617317 2.982341 
1 1 1  -21    3   20 o  120.098   2.3443  144.639   5.6310  144.639   5.6310  ?   ?   120.098   2.3443  ?   ?       ?      ? 
1 1 1  -21    3   21 o   57.078   1.4090   32.720   1.1335   34.330   2.2088   31.024   2.3286   58.529   1.8869   55.626   2.0931 2.902748 2.818030 
1 1 1  -21    3   22 o   43.066   1.5486   18.636   0.9407   20.404   1.8985   16.899   1.8647   45.100   2.1048   41.033   2.2722 4.066845 3.097249 
1 1 1  -21    3   23 o   88.806   1.4233   79.121   1.7818   79.150   3.7355   79.095   3.4068   88.808   2.1032   88.803   1.9182 0.4440308E-02 2.846538 
1 1 1  -21    3   24 o   57.390   1.4343   33.431   1.1459   27.734   2.3501   38.852   2.2364   52.542   2.2364   62.238   1.7967 -9.696415 2.868686 
1 1 1  -21    3   25 o   42.372   1.7926   17.960   1.0548   23.762   2.3316   13.167   1.9261   48.596   2.3990   36.148   2.6642 12.44796 3.585156 
1 1 1  -21    3   26 o   57.955   1.6061   33.765   1.3155   35.644   2.7003   31.979   2.5651   59.528   2.2681   56.383   2.2747 3.144215 3.212256 
1 1 1  -21    3   27 o   14.886   3.2006   2.2902   0.7372   1.9907   1.4899   2.5835   1.4592   14.117   4.6018   15.655   4.4497 -1.537889 6.401270 
1 1 1  -21    3   28 o   54.630   1.7996   30.105   1.3884   32.526   2.8754   27.845   2.6849   56.754   2.5332   52.506   2.5568 4.247883 3.599189 
1 1 1  -21    3   29 o   68.397   1.5648   46.888   1.4983   51.167   3.3423   43.410   2.7156   71.168   2.3482   65.626   2.0690 5.541489 3.129698 
1 1 1  -21    3   30 o   36.390   2.1465   13.582   1.0913   10.850   2.1258   16.463   2.2426   32.554   3.2650   40.227   2.7874 -7.672409 4.293035 
1 1 1  -21    3   31 o   26.552   2.1557   7.2341   0.8053   7.0441   1.6927   7.4066   1.5360   26.179   3.2329   26.925   2.8524 -0.7460861 4.311377 
1 1 1  -21    3   32 o   35.474   2.4077   12.923   1.1571   19.268   2.6327   7.9473   2.0644   43.314   3.0391   27.633   3.7354 15.68104 4.815487 
1 1 1  -21    3   33 o   55.453   1.8485   31.308   1.4337   29.728   2.6051   33.242   3.1887   53.997   2.4122   56.910   2.8016 -2.912334 3.696973 
1 1 1  -21    3   34 o   62.016   1.6079   39.819   1.3524   43.235   2.3992   35.405   3.0996   65.324   1.8364   58.707   2.6399 6.617012 3.215833 
1 1 1  -21    3   35 o   26.519   2.3453   7.2695   0.8632   6.3498   1.5084   8.5002   2.0183   24.684   3.0554   28.355   3.5590 -3.671415 4.690574 
1 1 1  -21    3   36 o   11.409   3.1891   0.5640   0.8475   1.8616   1.5514  -0.9984   1.8678   13.382   4.6851   9.4349   4.3282 3.947345 6.378299 
1 1 1  -21    3   37 o   19.323   3.1975   4.4200   0.8774   5.4344   1.5145   3.0228   2.0859   22.576   3.3541   16.070   5.4449 6.506071 6.395069 
1 1 1  -21    3   38 o   11.509   3.2270   1.0942   0.7744   0.9247   1.7971   1.2227   1.3609   11.614   4.7884   11.404   4.3274 0.2106075 6.454047 
1 1 1  -21    3   39 o   45.763   1.6775   21.712   1.0734   22.674   2.3777   20.920   1.9569   46.543   2.5543   44.983   2.1751 1.559689 3.354964 
1 1 1  -21    3   40 o   26.305   2.2123   7.4787   0.8201   6.9304   1.6589   8.0148   1.6220   25.251   3.2848   27.358   2.9644 -2.107590 4.424658 
1 1 1  -21    4    1 o   90.623   1.4606   80.142   1.8303  104.159   4.3653   62.801   3.1519  102.023   2.1394   79.223   1.9892 22.79982 2.921293 
1 1 1  -21    4    2 o   14.981   3.0927   2.2516   0.6927   2.8662   1.5483   1.7541   1.2534   16.636   4.5316   13.327   4.2101 3.309040 6.185463 
1 1 1  -21    4    3 o  116.388   1.5365  135.554   2.5268  144.498   5.1395  126.904   4.9705  120.166   2.1385  112.610   2.2069 7.555283 3.073064 
1 1 1  -21    4    4 o  213.080   3.1112   0.0000   0.0000  ?   ?   454.693   13.259  ?   ?   213.080   3.1112      ?      ? 
1 1 1  -21    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    4    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    4    8 o  270.060   3.9080  730.893   21.108  730.893   21.108  ?   ?   270.060   3.9080  ?   ?       ?      ? 
1 1 1  -21    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    4   11 o  150.611   2.2387  229.822   4.3497  216.625   11.308  238.071   7.0687  146.996   3.8464  154.226   2.2917 -7.230087 4.477304 
1 1 1  -21    4   12 o   97.035   1.3942   94.418   1.9060  105.253   3.8523   83.807   3.7724  102.560   1.8781   91.511   2.0612 11.04900 2.788483 
1 1 1  -21    4   13 o  150.928   1.6915  228.048   3.6081  228.394   7.0717  227.687   7.3667  151.048   2.3409  150.807   2.4424 0.2408142 3.383062 
1 1 1  -21    4   14 o  220.547   3.5282  487.627   15.563  487.627   15.563  ?   ?   220.547   3.5282  ?   ?       ?      ? 
1 1 1  -21    4   15 o  158.048   1.7863  250.114   3.9877  248.918   7.7445  251.385   8.2207  157.665   2.4560  158.432   2.5944 -0.7669678 3.572502 
1 1 1  -21    4   16 o  238.283   2.4473  568.237   8.2294  620.755   17.286  520.516   15.707  248.765   3.4744  227.802   3.4475 20.96359 4.894580 
1 1 1  -21    4   17 o  179.254   2.0645  321.819   5.2283  301.455   10.147  343.465   10.786  173.409   2.9257  185.100   2.9135 -11.69075 4.128946 
1 1 1  -21    4   18 o   96.010   2.5789   0.0000   0.0000  ?   ?    92.393   4.9521  ?   ?    96.010   2.5789      ?      ? 
1 1 1  -21    4   19 o   67.319   1.3736   45.428   1.3063   43.312   2.6235   47.527   2.6020   65.753   1.9949   68.885   1.8887 -3.131401 2.747149 
1 1 1  -21    4   20 o   55.299   1.4203   30.531   1.1036   36.213   2.3593   25.538   2.0736   60.117   1.9622   50.480   2.0539 9.637569 2.840570 
1 1 1  -21    4   21 o   65.257   1.4415   42.727   1.3275   41.739   2.7341   43.659   2.5805   64.517   2.1189   65.997   1.9550 -1.480743 2.882996 
1 1 1  -21    4   22 o  113.716   1.5890  128.817   2.5377  146.261   5.5849  114.291   4.6510  120.707   2.3134  106.725   2.1790 13.98167 3.178013 
1 1 1  -21    4   23 o   11.600   2.8275   0.7195   0.6893  -1.3793   1.6835   2.1750   1.1674   8.7768   4.0591   14.423   3.9375 -5.646367 5.655089 
1 1 1  -21    4   24 o   28.209   2.1633   7.8959   0.8474   9.3235   1.9814   6.8291   1.4807   30.384   3.2607   26.034   2.8437 4.349669 4.326515 
1 1 1  -21    4   25 o   90.818   1.5593   83.069   1.9862   80.744   4.2455   85.113   3.7325   89.584   2.3696   92.051   2.0274 -2.466393 3.118517 
1 1 1  -21    4   26 o   39.792   1.8890   15.902   1.0580   14.841   1.9722   17.129   2.2825   38.378   2.5695   41.206   2.7696 -2.827965 3.777949 
1 1 1  -21    4   27 o   88.901   1.7399   79.616   2.1760   92.670   4.5558   67.679   4.1656   95.896   2.3754   81.906   2.5429 13.98993 3.479789 
1 1 1  -21    4   28 o   96.930   1.6354   94.760   2.2401   99.871   4.5158   89.730   4.4452   99.540   2.2684   94.321   2.3564 5.218262 3.270794 
1 1 1  -21    4   29 o   42.074   1.9426   18.154   1.1258   19.725   2.0582   16.257   2.4852   44.189   2.3289   39.959   3.1097 4.229801 3.885138 
1 1 1  -21    4   30 f   56.457   1.6751   32.259   1.3352   35.217   2.7494   29.467   2.5958   58.983   2.3307   53.931   2.4066 5.051952 3.350207 
1 1 1  -21    4   31 o   9.4012   2.8141  -0.6034   0.7442   1.0260   1.3885  -2.4852   1.6036   11.456   4.3641   7.3469   3.5542 4.108661 5.628259 
1 1 1  -21    4   32 o   38.938   2.2806   15.427   1.2133   14.312   2.0675   17.010   2.9368   37.412   2.7631   40.463   3.6290 -3.051025 4.561153 
1 1 1  -21    4   33 o   72.610   1.4882   52.816   1.4790   48.900   2.5252   58.353   3.5697   69.541   1.8156   75.679   2.3584 -6.137665 2.976339 
1 1 1  -21    4   34 o   39.189   1.6841   15.679   0.9169   15.483   1.6497   15.925   2.0644   39.004   2.1147   39.374   2.6215 -0.3698769 3.368109 
1 1 1  -21    4   35 o   37.864   1.8892   15.121   0.9610   16.905   1.7050   12.816   2.2026   40.710   2.0940   35.017   3.1451 5.692825 3.778403 
1 1 1  -21    4   36 o   33.347   2.2050   11.772   1.0167   14.712   2.0582   8.9026   2.0091   37.684   2.7309   29.010   3.4627 8.673931 4.410007 
1 1 1  -21    4   37 o   14.159   3.5629   2.1465   0.8988   1.5913   1.6712   2.7924   1.9446   12.777   4.8103   15.542   5.2572 -2.764917 7.125797 
1 1 1  -21    4   38 o   52.345   2.0582   28.680   1.4619   26.944   2.4730   31.190   3.5758   50.872   2.4306   53.817   3.3222 -2.945538 4.116374 
1 1 1  -21    4   39 o   28.048   2.1140   8.3248   0.8336   9.5078   1.8186   7.3236   1.5391   29.843   3.0470   26.254   2.9312 3.589088 4.228008 
1 1 1  -21    4   40 o   21.665   2.8855   5.3130   0.8295   5.9351   2.0337   4.8845   1.4008   22.148   4.7299   21.183   3.3066 0.9653816 5.771087 
1 1 1  -21    5    1 o  120.411   3.2592  145.219   7.8490  145.219   7.8490  ?   ?   120.411   3.2592  ?   ?       ?      ? 
1 1 1  -21    5    2 o   52.627   1.4009   27.779   1.0377   29.107   2.0029   26.352   2.1535   53.937   1.8567   51.317   2.0982 2.620270 2.801780 
1 1 1  -21    5    3 o  273.024   4.1013  747.307   22.395  747.307   22.395  ?   ?   273.024   4.1013  ?   ?       ?      ? 
1 1 1  -21    5    4 o  234.698   2.8545  557.316   9.2562  507.887   20.426  598.278   16.927  225.017   4.5387  244.378   3.4632 -19.36090 5.709091 
1 1 1  -21    5    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    5    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    5    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    5    8 o  125.765   2.0295  158.160   3.6044  164.708   7.5141  152.122   6.9274  128.261   2.9292  123.269   2.8098 4.991875 4.059012 
1 1 1  -21    5    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    5   10 o  238.908   2.8306  571.169   9.3831  581.677   21.267  562.873   16.792  240.804   4.4159  237.011   3.5424 3.792572 5.661153 
1 1 1  -21    5   11 f  112.138   1.7023  125.577   2.3514  126.880   6.7461  124.880   3.6096  112.552   2.9969  111.724   1.6154 0.8283844 3.404523 
1 1 1  -21    5   12 o  133.404   1.6262  176.242   3.0356  203.317   6.8383  154.629   5.4589  142.513   2.3992  124.294   2.1960 18.21893 3.252429 
1 1 1  -21    5   13 o  286.953   2.8647  817.136   11.478  927.611   26.090  730.361   20.493  304.029   4.2908  269.878   3.7968 34.15097 5.729434 
1 1 1  -21    5   14 o  139.487   2.3840   0.0000   0.0000  ?   ?   194.792   6.6509  ?   ?   139.487   2.3840      ?      ? 
1 1 1  -21    5   15 f   57.567   1.4549   30.540   1.0990   51.385   3.0720   18.930   1.7111   71.646   2.1439   43.489   1.9673 28.15685 2.909715 
1 1 1  -21    5   16 o  103.703   1.4379  105.608   2.0636  126.066   4.8968   90.707   3.5666  112.209   2.1820   95.196   1.8733 17.01250 2.875804 
1 1 1  -21    5   17 o   12.803   2.7024   1.1558   0.6752  -0.9554   1.3916   3.1457   1.3117   8.2514   3.7650   17.355   3.8778 -9.103292 5.404866 
1 1 1  -21    5   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    5   19 o  142.208   1.7631  202.069   3.5329  228.142   7.5203  178.968   6.6632  150.828   2.4930  133.588   2.4939 17.24004 3.526289 
1 1 1  -21    5   20 o  135.440   1.7868  184.063   3.4221  182.526   6.8782  185.585   6.8106  134.873   2.5499  136.007   2.5038 -1.134018 3.573635 
1 1 1  -21    5   21 o   90.152   1.4138   81.278   1.7972   86.170   3.8154   76.923   3.3976   92.703   2.0579   87.601   1.9393 5.101799 2.827658 
1 1 1  -21    5   22 o   51.793   1.4667   26.854   1.0723   29.196   2.2456   24.714   2.0521   53.949   2.0812   49.637   2.0671 4.312370 2.933353 
1 1 1  -21    5   23 o   44.275   1.6497   20.010   1.0095   24.198   1.9784   15.646   2.0613   49.108   2.0143   39.442   2.6131 9.666237 3.299341 
1 1 1  -21    5   24 o   45.721   1.7012   20.929   1.0957   23.433   2.3470   18.736   2.0552   48.273   2.4310   43.169   2.3803 5.103374 3.402309 
1 1 1  -21    5   25 o   18.225   3.2885   3.4081   0.8891   5.4589   1.9814   1.7388   1.6128   22.734   4.5183   13.716   4.7793 9.018192 6.577007 
1 1 1  -21    5   26 o   19.376   2.8281   4.1908   0.7585   1.9814   1.6896   5.9904   1.3763   14.390   4.9004   24.362   2.8245 -9.972232 5.656166 
1 1 1  -21    5   27 o   39.271   1.6326   15.688   0.8921   17.431   1.6927   13.747   1.8862   41.631   2.0330   36.910   2.5551 4.720242 3.265194 
1 1 1  -21    5   28 o   65.815   1.5950   43.510   1.4716   53.041   3.1580   35.193   2.7556   72.559   2.1762   59.071   2.3324 13.48822 3.189985 
1 1 1  -21    5   29 o   54.725   1.8135   30.341   1.4022   29.344   2.8355   31.316   2.7740   53.816   2.6344   55.633   2.4931 -1.816898 3.627070 
1 1 1  -21    5   30 o   40.249   1.7935   16.440   1.0206   16.626   2.0244   16.251   2.0582   40.486   2.5002   40.011   2.5721 0.4753761 3.586988 
1 1 1  -21    5   31 o   27.651   3.0280   8.1803   1.1377   6.4512   2.2303   9.9809   2.3224   24.301   4.7586   31.000   3.7458 -6.699909 6.056007 
1 1 1  -21    5   32 o   89.208   1.8197   81.161   2.2953   81.307   4.5404   81.012   4.6418   89.310   2.5419   89.106   2.6046 0.2043457 3.639450 
1 1 1  -21    5   33 o   56.099   1.4433   31.936   1.1307   32.099   2.0767   31.740   2.4822   56.330   1.8433   55.868   2.2215 0.4613380 2.886637 
1 1 1  -21    5   34 f   44.104   1.6144   19.681   0.9611   18.847   1.6159   20.905   2.3716   43.109   1.8741   45.099   2.6293 -1.989975 3.228863 
1 1 1  -21    5   35 o   30.190   2.4319   9.7548   1.0126   11.572   1.9599   7.8121   2.0951   33.357   2.9379   27.024   3.8764 6.332687 4.863885 
1 1 1  -21    5   36 o   30.785   2.5449   10.008   1.0146   9.7843   1.6343   10.374   2.6757   30.753   2.6572   30.818   4.3412 -0.6523705E-01 5.089828 
1 1 1  -21    5   37 o   24.914   3.6083   7.1386   1.1700   6.2147   1.9200   8.5801   2.9952   23.435   4.2531   26.393   5.8301 -2.957556 7.216558 
1 1 1  -21    5   38 o   9.9653   3.0403  -0.0887   0.8329   0.9554   1.4746  -1.4438   1.9139   11.023   4.4136   8.9071   4.1824 2.116438 6.080513 
1 1 1  -21    5   39 o   44.147   2.1233   20.930   1.3101   23.522   2.5559   18.205   2.6880   47.231   2.7057   41.063   3.2730 6.168499 4.246626 
1 1 1  -21    5   40 o   32.629   2.1097   11.285   0.9504   12.589   2.2364   10.322   1.6527   34.011   3.2878   31.247   2.6446 2.763512 4.219432 
1 1 1  -21    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    6    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    6    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    6    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    6    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    6    7 o  109.306   2.9524   0.0000   0.0000  ?   ?   119.624   6.4543  ?   ?   109.306   2.9524      ?      ? 
1 1 1  -21    6    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    6   10 o  279.375   3.3842  720.854   10.463  951.444   37.660  632.146   14.488  307.497   6.1236  251.252   2.8831 56.24576 6.768323 
1 1 1  -21    6   11 o  220.835   3.0539  481.392   8.6862  521.576   23.685  458.121   13.716  227.830   5.1980  213.841   3.2072 13.98927 6.107772 
1 1 1  -21    6   12 o  266.124   3.7955  710.135   20.201  710.135   20.201  ?   ?   266.124   3.7955  ?   ?       ?      ? 
1 1 1  -21    6   13 o  146.771   1.7322  204.363   3.4160  290.332   9.0347  152.098   5.4927  170.274   2.6530  123.268   2.2280 47.00611 3.464418 
1 1 1  -21    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    6   15 o   52.692   1.3726   26.583   0.9796   36.216   2.5252   20.478   1.6005   60.148   2.0991   45.236   1.7691 14.91236 2.745178 
1 1 1  -21    6   16 o  174.306   2.6956   0.0000   0.0000  ?   ?   304.423   9.3972  ?   ?   174.306   2.6956      ?      ? 
1 1 1  -21    6   17 o  134.405   1.6314  179.417   3.0758  214.290   6.7738  150.411   5.6340  146.266   2.3156  122.543   2.2988 23.72337 3.262868 
1 1 1  -21    6   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    6   19 o   83.990   1.4458   70.375   1.7102   77.270   3.6803   64.389   3.1949   87.812   2.0955   80.167   1.9926 7.644569 2.891685 
1 1 1  -21    6   20 o   44.388   1.6411   19.297   1.0081   24.539   2.3992   15.498   1.7388   49.459   2.4255   39.316   2.2112 10.14275 3.282144 
1 1 1  -21    6   21 f   31.208   1.9879   10.596   0.7804   15.243   1.4961   5.5296   1.6312   38.995   1.9183   23.421   3.4824 15.57384 3.975751 
1 1 1  -21    6   22 o   83.153   1.3230   69.132   1.5517   76.459   3.2747   62.534   2.9491   87.328   1.8750   78.977   1.8671 8.351021 2.646021 
1 1 1  -21    6   23 o   89.991   1.4882   81.292   1.8939   82.938   3.8031   79.660   3.7724   90.900   2.0919   89.082   2.1174 1.818436 2.976495 
1 1 1  -21    6   24 o   25.507   1.9985   6.6171   0.7057   8.4910   1.4623   4.8691   1.3640   29.051   2.5168   21.964   3.1050 7.086559 3.996906 
1 1 1  -21    6   25 o   68.279   1.3871   46.820   1.3393   45.810   2.6573   47.846   2.7003   67.536   1.9673   69.023   1.9561 -1.486717 2.774263 
1 1 1  -21    6   26 o   35.157   1.9772   12.349   0.9707   13.919   2.2026   11.111   1.7357   37.115   2.9673   33.200   2.6140 3.915695 3.954451 
1 1 1  -21    6   27 o   53.132   1.5770   28.404   1.1834   29.227   2.4576   27.639   2.2825   53.865   2.2813   52.398   2.1780 1.467133 3.154039 
1 1 1  -21    6   28 o   21.875   2.7315   4.9369   0.8141   4.5711   1.4561   5.4006   1.8463   21.179   3.4377   22.571   4.2458 -1.392488 5.463031 
1 1 1  -21    6   29 o   29.424   2.3251   8.8268   0.9635   9.0562   2.0490   8.6231   1.8186   29.755   3.4431   29.092   3.1256 0.6630096 4.650236 
1 1 1  -21    6   30 o   41.104   1.7324   17.066   1.0024   15.965   1.8708   18.337   2.1596   39.702   2.3561   42.505   2.5404 -2.802952 3.464813 
1 1 1  -21    6   31 o   85.606   1.6030   73.353   1.9129   85.273   4.3930   64.159   3.3884   91.613   2.3976   79.599   2.1284 12.01434 3.206007 
1 1 1  -21    6   32 o   22.370   2.6789   5.3241   0.7903   5.4528   1.3701   5.1487   1.8678   23.043   2.9729   21.697   4.4572 1.346041 5.357734 
1 1 1  -21    6   33 o   23.459   3.0442   5.7825   0.8861   5.3023   1.3763   6.6509   2.4883   22.668   3.0357   24.250   5.2775 -1.582838 6.088364 
1 1 1  -21    6   34 o   55.997   1.9173   32.103   1.4492   31.165   2.4484   33.463   3.5512   55.274   2.2148   56.721   3.1304 -1.447132 3.834695 
1 1 1  -21    6   35 o   26.665   3.1070   7.8253   0.9879   7.7722   1.5268   7.9227   2.7986   27.381   2.7881   25.950   5.5535 1.430519 6.214041 
1 1 1  -21    6   36 o   16.169   3.6283   2.9411   0.9049   3.0874   1.4408   2.6941   2.4330   16.511   4.3152   15.827   5.8341 0.6838608 7.256577 
1 1 1  -21    6   37 o   21.185   3.4259   4.8025   0.8927   3.5205   1.3240   7.4557   2.7402   17.701   3.8475   24.669   5.6695 -6.967493 6.851779 
1 1 1  -21    6   38 o   21.094   3.6191   5.4681   1.0374   5.8307   1.6527   4.8568   2.7863   23.108   3.5762   19.081   6.2930 4.026978 7.238131 
1 1 1  -21    6   39 o   36.907   2.4197   14.298   1.1240   12.850   1.7234   17.013   3.2317   35.051   2.4584   38.764   4.1684 -3.713844 4.839401 
1 1 1  -21    6   40 o   15.787   3.1236   3.0334   0.7656   3.8676   1.3425   1.9261   1.7818   18.354   3.7865   13.220   4.9689 5.134028 6.247185 
1 1 1  -21    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    7    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    7    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    7    6 o  114.800   1.9858  131.619   3.2101  137.831   6.8721  126.173   6.0242  117.331   2.9285  112.270   2.6829 5.060852 3.971659 
1 1 1  -21    7    7 o  153.391   3.9323  235.803   12.064  235.803   12.064  ?   ?   153.391   3.9323  ?   ?       ?      ? 
1 1 1  -21    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    7    9 o   66.582   2.7937   0.0000   0.0000  ?   ?    44.387   3.7202  ?   ?    66.582   2.7937      ?      ? 
1 1 1  -21    7   10 o  174.660   2.5378  284.355   5.3803  377.773   17.077  241.385   7.8551  194.040   4.4004  155.280   2.5293 38.75964 5.075577 
1 1 1  -21    7   11 o  118.503   1.9658  125.859   2.7092  186.326   9.4003  101.376   3.8062  136.353   3.4470  100.653   1.8908 35.70038 3.931555 
1 1 1  -21    7   12 o  106.706   1.5967  113.714   2.4038  125.473   5.0473  103.022   4.5896  111.961   2.2541  101.451   2.2620 10.50985 3.193313 
1 1 1  -21    7   13 o  124.319   2.1721   0.0000   0.0000  ?   ?   154.697   5.4006  ?   ?   124.319   2.1721      ?      ? 
1 1 1  -21    7   14 o  171.835   1.8833  292.060   4.5234  344.300   10.257  250.850   8.0916  185.399   2.7663  158.270   2.5563 27.12909 3.766557 
1 1 1  -21    7   15 o  116.712   1.5883  131.085   2.5244  176.428   6.3928  101.496   4.1718  132.731   2.4082  100.692   2.0716 32.03951 3.176582 
1 1 1  -21    7   16 o   85.629   1.3277   72.553   1.5884   83.574   3.6065   63.879   2.8385   91.369   1.9736   79.889   1.7765 11.47977 2.655410 
1 1 1  -21    7   17 o   86.575   1.6284   71.223   1.8930   99.717   5.0135   53.938   3.0413   99.758   2.5128   73.392   2.0719 26.36544 3.256884 
1 1 1  -21    7   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    7   19 o   65.693   1.4159   42.895   1.3057   50.451   2.8692   36.584   2.3962   70.958   2.0218   60.427   1.9827 10.53128 2.831723 
1 1 1  -21    7   20 o   35.035   1.7893   12.439   0.8744   14.395   1.7142   10.402   1.7848   37.888   2.2622   32.183   2.7729 5.704247 3.578616 
1 1 1  -21    7   21 o   70.606   1.3210   49.799   1.3141   56.537   2.7924   43.810   2.4822   75.102   1.8591   66.109   1.8773 8.993073 2.642085 
1 1 1  -21    7   22 o   38.166   1.8416   14.530   0.9870   17.065   2.1627   12.402   1.8155   41.203   2.6244   35.128   2.5842 6.075336 3.683132 
1 1 1  -21    7   23 o   19.993   2.9537   4.2182   0.8248   2.8447   1.6650   5.5665   1.6343   16.517   4.7722   23.469   3.4818 -6.951849 5.907391 
1 1 1  -21    7   24 o   55.133   1.5540   30.099   1.1952   36.004   2.7402   25.531   2.1197   59.848   2.2893   50.418   2.1021 9.429630 3.108020 
1 1 1  -21    7   25 o   31.022   1.9265   9.8265   0.8300   7.9165   1.6896   11.671   1.6312   27.992   3.0180   34.051   2.3953 -6.059481 3.853014 
1 1 1  -21    7   26 o   87.645   1.5065   77.345   1.8637   81.586   3.6895   73.015   3.7663   90.095   2.0475   85.196   2.2104 4.899467 3.012993 
1 1 1  -21    7   27 o   35.672   2.1487   12.880   1.0805   11.342   2.0797   14.543   2.2487   33.447   3.1090   37.897   2.9668 -4.450054 4.297437 
1 1 1  -21    7   28 o   40.417   1.5987   16.184   0.8978   21.105   2.0705   12.417   1.5852   45.745   2.2631   35.089   2.2588 10.65597 3.197474 
1 1 1  -21    7   29 o   26.215   2.3590   6.9683   0.8658   6.3498   1.5667   7.7322   1.9354   24.957   3.1388   27.472   3.5224 -2.515152 4.717947 
1 1 1  -21    7   30 o   48.362   1.8297   23.137   1.1829   27.104   3.0659   20.644   1.9261   51.529   2.9749   45.195   2.1309 6.333778 3.659345 
1 1 1  -21    7   31 o   57.530   1.6268   32.887   1.2761   38.280   3.1519   29.218   2.1443   61.306   2.5706   53.755   1.9945 7.551155 3.253620 
1 1 1  -21    7   32 o   30.464   2.5583   9.7303   0.9226   9.8918   1.3916   9.4126   2.7371   31.211   2.2293   29.717   4.6053 1.494236 5.116545 
1 1 1  -21    7   33 o   11.037   3.3344  -0.0215   0.9333   0.9370   1.4838  -1.6466   2.5160   11.392   4.4707   10.681   4.9484 0.7109718 6.668820 
1 1 1  -21    7   34 o   49.789   2.0281   24.451   1.3510   19.452   2.1658   32.741   3.5912   43.546   2.4867   56.032   3.2045 -12.48626 4.056222 
1 1 1  -21    7   35 o   17.366   3.6185   3.1988   0.8810   2.0306   1.3640   5.3299   2.4883   13.651   4.4000   21.081   5.7458 -7.430800 7.237044 
1 1 1  -21    7   36 o   60.786   1.8797   37.750   1.4627   36.142   2.3071   40.535   3.9967   59.544   1.9373   62.027   3.2217 -2.482769 3.759323 
1 1 1  -21    7   37 o   33.257   2.8917   12.956   1.0629   14.706   1.6589   9.8365   2.9583   37.802   2.1942   28.712   5.3511 9.089464 5.783464 
1 1 1  -21    7   38 o   14.774   3.7131   2.4615   0.9304   1.8248   1.5299   3.4499   2.3747   12.946   4.6403   16.601   5.7979 -3.655055 7.426200 
1 1 1  -21    7   39 o   28.769   3.0820   9.4076   1.0517   9.0900   1.6189   9.9963   3.0013   29.296   2.7631   28.243   5.5100 1.052582 6.163998 
1 1 1  -21    7   40 o   13.343   3.8103   0.5989   1.0941  -1.8678   1.6865   5.1548   3.1150   7.8065   3.7466   18.880   6.6360 -11.07320 7.620584 
1 1 1  -21    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    8    4 o  226.632   4.5721  515.137   20.724  515.137   20.724  ?   ?   226.632   4.5721  ?   ?       ?      ? 
1 1 1  -21    8    5 o  229.806   2.5134  528.978   8.1654  551.915   16.558  506.661   16.110  234.723   3.5271  224.889   3.5817 9.834824 5.026842 
1 1 1  -21    8    6 o  240.195   3.5816  579.079   12.147  580.374   23.547  577.698   25.089  240.501   4.8954  239.889   5.2293 0.6123047 7.163108 
1 1 1  -21    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    8    9 f  192.232   2.6714  346.249   5.8006  437.044   20.085  309.378   8.1562  208.652   4.8130  175.812   2.3196 32.83936 5.342768 
1 1 1  -21    8   10 o  247.309   3.0339  580.152   9.5728  749.755   27.842  491.280   14.589  273.184   5.0957  221.434   3.2942 51.74992 6.067811 
1 1 1  -21    8   11 o  317.268   4.0160  979.754   16.197  1140.52   46.101  892.680   24.969  336.245   6.8553  298.290   4.1854 37.95468 8.032007 
1 1 1  -21    8   12 o  155.036   2.6651   0.0000   0.0000  ?   ?   240.691   8.2637  ?   ?   155.036   2.6651      ?      ? 
1 1 1  -21    8   13 o   40.111   1.7471   15.973   0.9531   23.691   2.1811   9.9840   1.6927   48.649   2.2417   31.574   2.6805 17.07440 3.494292 
1 1 1  -21    8   14 o   96.943   1.4254   92.660   1.9277  114.994   4.3991   75.239   3.4314  107.184   2.0521   86.702   1.9789 20.48199 2.850803 
1 1 1  -21    8   15 o   76.955   1.3703   57.025   1.4403   78.880   3.6035   42.473   2.3992   88.767   2.0297   65.143   1.8415 23.62399 2.740601 
1 1 1  -21    8   16 o  106.281   2.0811   0.0000   0.0000  ?   ?   113.099   4.4237  ?   ?   106.281   2.0811      ?      ? 
1 1 1  -21    8   17 o   60.625   1.7520   36.070   1.4704   48.439   3.4345   26.809   2.5713   69.526   2.4699   51.723   2.4856 17.80282 3.504097 
1 1 1  -21    8   18 o   34.607   1.8894   11.523   0.8907   16.386   2.2426   8.3190   1.4776   40.412   2.7746   28.802   2.5652 11.61067 3.778714 
1 1 1  -21    8   19 o   38.306   1.5246   14.718   0.8239   14.432   1.7050   14.985   1.5944   37.942   2.2468   38.669   2.0615 -0.7277679 3.049281 
1 1 1  -21    8   20 o   29.021   2.1248   8.4652   0.8639   8.4818   1.8770   8.4511   1.6005   29.036   3.2322   29.007   2.7589 0.2889442E-01 4.249537 
1 1 1  -21    8   21 o   31.681   2.0517   9.9623   0.9063   12.697   2.0490   7.7937   1.6251   35.529   2.8836   27.834   2.9193 7.694670 4.103344 
1 1 1  -21    8   22 o   24.114   2.4062   5.7067   0.7570   9.3327   1.9046   3.3147   1.2564   30.434   3.1291   17.794   3.6561 12.64070 4.812329 
1 1 1  -21    8   23 o   45.141   1.4451   20.110   0.9064   23.931   2.1166   17.249   1.5852   48.817   2.1679   41.464   1.9115 7.352116 2.890247 
1 1 1  -21    8   24 o   77.921   1.4841   60.995   1.6324   60.850   3.3792   61.130   3.1580   77.819   2.1712   78.022   2.0238 -0.2030945 2.968124 
1 1 1  -21    8   25 f   61.679   1.6450   38.098   1.4195   40.400   3.1549   36.216   2.5805   63.337   2.4906   60.021   2.1496 3.315556 3.289986 
1 1 1  -21    8   26 o   62.162   1.5119   39.148   1.3104   47.791   2.6757   30.852   2.5682   68.967   1.9398   55.357   2.3197 13.61055 3.023884 
1 1 1  -21    8   27 o   46.894   1.5895   22.105   1.0514   24.604   2.2057   19.830   2.0091   49.423   2.2314   44.365   2.2643 5.057888 3.179019 
1 1 1  -21    8   28 o   14.606   3.5395   1.9460   0.8933   3.0904   2.0122   1.0322   1.6067   17.130   5.3198   12.082   4.6703 5.047484 7.078970 
1 1 1  -21    8   29 o   17.048   2.8309   3.0901   0.7157   4.4667   1.4193   1.6896   1.4438   20.890   3.3970   13.205   4.5296 7.684826 5.661872 
1 1 1  -21    8   30 o   11.422   3.0331  -0.6819   0.8567   2.8600   1.8770  -3.6557   1.5759   16.379   5.1483   6.4651   3.2084 9.914286 6.066170 
1 1 1  -21    8   31 o   84.139   1.8386   72.628   2.1403   76.656   3.9045   67.741   4.7370   86.939   2.2456   81.340   2.9119 5.598434 3.677150 
1 1 1  -21    8   32 o   21.735   3.3318   5.4491   0.9437   6.5003   1.5237   3.7386   2.4791   25.133   3.0313   18.337   5.9341 6.795280 6.663521 
1 1 1  -21    8   33 f   10.236   3.1243  -0.5645   0.8695  -2.0582   1.5913   1.2349   1.9169   7.6195   3.6526   12.853   5.0697 -5.233776 6.248511 
1 1 1  -21    8   34 o   45.909   1.7123   21.651   1.0479   21.870   1.7603   21.329   2.5897   46.412   1.8963   45.406   2.8517 1.005795 3.424651 
1 1 1  -21    8   35 o   47.274   1.7285   23.086   1.1273   23.796   2.0244   22.195   2.5436   48.272   2.0969   46.276   2.7483 1.995262 3.456907 
1 1 1  -21    8   36 o   27.737   2.6473   8.3653   1.0042   9.1361   1.8248   7.4219   2.2333   29.482   3.0947   25.993   4.2961 3.488901 5.294680 
1 1 1  -21    8   37 o   14.397   3.6047   2.2795   0.9301   2.6941   1.7725   1.8217   1.9569   15.246   5.0193   13.549   5.1751 1.697285 7.209360 
1 1 1  -21    8   38 o   17.270   3.5481   3.6334   0.9277   4.2854   1.8708   2.9921   1.8401   18.795   4.9197   15.744   5.1141 3.050984 7.096255 
1 1 1  -21    8   39 o   42.136   2.5509   19.750   1.3610   20.484   2.1995   18.558   3.5697   44.199   2.4883   40.073   4.4539 4.125305 5.101840 
1 1 1  -21    8   40 o   13.549   3.8815   1.8695   1.1250   1.7971   1.8954   1.9753   2.7679   13.009   5.0636   14.088   5.8843 -1.078842 7.763072 
1 1 1  -21    9    1 o  182.889   2.1696  334.911   5.6073  355.184   11.394  315.267   11.041  188.342   3.0248  177.437   3.1112 10.90541 4.339245 
1 1 1  -21    9    2 o   67.278   2.4908   45.353   2.3663   49.054   4.8138   41.776   4.6541   69.980   3.4394   64.575   3.6036 5.404640 4.981518 
1 1 1  -21    9    3 o  109.872   2.0878  120.868   3.2439  120.901   6.4451  120.834   6.5311  109.889   2.9325  109.856   2.9726 0.3254700E-01 4.175624 
1 1 1  -21    9    4 o   72.805   2.5150   53.705   2.4657   49.671   5.8522   56.641   4.2609   70.392   4.1568   75.218   2.8323 -4.826050 5.030058 
1 1 1  -21    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    9    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    9    9 o  196.967   2.6930  347.355   5.8231  501.540   21.694  290.786   7.9595  223.490   4.8536  170.443   2.3350 53.04697 5.386006 
1 1 1  -21    9   10 o  279.491   5.5683  785.599   31.125  785.599   31.125  ?   ?   279.491   5.5683  ?   ?       ?      ? 
1 1 1  -21    9   11 o  117.839   2.1254  129.241   3.0734  173.654   9.6215  108.395   4.5158  131.611   3.6553  104.067   2.1697 27.54426 4.250721 
1 1 1  -21    9   12 o  117.094   1.6573  132.152   2.6501  178.796   6.6447  101.207   4.4083  133.633   2.4862  100.554   2.1920 33.07932 3.314516 
1 1 1  -21    9   13 o   56.345   1.3179   31.358   1.0376   38.637   2.3439   25.577   1.8616   62.135   1.8862   50.556   1.8412 11.57884 2.635812 
1 1 1  -21    9   14 o  199.281   3.0299  397.996   12.076  397.996   12.076  ?   ?   199.281   3.0299  ?   ?       ?      ? 
1 1 1  -21    9   15 o  125.954   1.6906  153.081   2.9125  212.846   7.2346  112.807   4.8753  145.772   2.4815  106.135   2.2967 39.63663 3.381209 
1 1 1  -21    9   16 o   8.8605   2.4265  -0.8800   0.5952  -3.4990   1.2687   1.4346   1.1213   5.5224   2.7594   12.199   3.9921 -6.676234 4.852917 
1 1 1  -21    9   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    9   18 f  104.389   1.6832  105.788   2.4136  141.462   5.9167   81.208   4.0765  118.769   2.4908   90.010   2.2645 28.75919 3.366334 
1 1 1  -21    9   19 o   43.615   1.5506   19.104   0.9539   20.665   1.9046   17.538   1.9108   45.407   2.0973   41.822   2.2844 3.585495 3.101163 
1 1 1  -21    9   20 o   26.825   1.8172   7.1153   0.6739   9.7536   1.5452   5.0749   1.1950   31.172   2.4786   22.479   2.6581 8.693033 3.634376 
1 1 1  -21    9   21 o   86.196   1.4126   73.968   1.7059   90.655   3.7355   59.944   3.1396   95.082   1.9644   77.309   2.0305 17.77207 2.825223 
1 1 1  -21    9   22 o   31.389   1.8886   10.049   0.8194   12.607   1.6527   7.5325   1.6251   35.429   2.3324   27.348   2.9711 8.081120 3.777279 
1 1 1  -21    9   23 o   13.225   3.1197   1.6560   0.6964   2.1228   1.3701   1.1735   1.4162   14.396   4.3735   12.055   4.4498 2.341656 6.239302 
1 1 1  -21    9   24 o   12.621   2.7166   1.0701   0.6781   3.1334   1.3486  -1.0168   1.3640   17.221   3.9904   8.0205   3.6874 9.200922 5.433245 
1 1 1  -21    9   25 o   55.832   1.3907   31.195   1.0915   26.269   2.0521   36.793   2.3316   51.135   2.0065   60.529   1.9260 -9.393864 2.781337 
1 1 1  -21    9   26 o   33.055   2.0250   10.931   0.9091   11.747   2.2211   10.365   1.5391   34.037   3.2627   32.073   2.3993 1.963451 4.049940 
1 1 1  -21    9   27 f   61.521   1.5222   38.104   1.3208   38.246   2.7617   37.973   2.5313   61.614   2.2412   61.428   2.0604 0.1853256 3.044339 
1 1 1  -21    9   28 o   87.162   1.5276   76.626   1.8824   74.723   3.7755   78.517   3.7540   86.071   2.1932   88.252   2.1269 -2.180534 3.055120 
1 1 1  -21    9   29 o   17.069   3.7803   3.0879   1.0164   2.7310   1.9937   3.4591   2.0736   16.236   5.3232   17.902   5.3689 -1.666071 7.560526 
1 1 1  -21    9   30 o   63.489   1.5531   40.742   1.3930   43.364   2.8877   38.299   2.6911   65.457   2.2058   61.521   2.1871 3.935749 3.106283 
1 1 1  -21    9   31 o   77.261   1.6212   60.640   1.7687   57.013   3.5451   64.251   3.5297   74.916   2.3660   79.605   2.2170 -4.688873 3.242422 
1 1 1  -21    9   32 o   26.869   2.3228   7.2713   0.8612   5.6064   1.4746   9.6092   2.0705   23.304   3.1638   30.434   3.4016 -7.130814 4.645509 
1 1 1  -21    9   33 o   20.591   3.4994   4.5312   0.8925   3.9875   1.3302   5.6402   2.7126   19.245   3.5895   21.937   6.0082 -2.691647 6.998745 
1 1 1  -21    9   34 o   48.183   1.9958   22.903   1.2374   19.661   1.9108   28.861   3.5113   43.895   2.1766   52.472   3.3459 -8.577408 3.991515 
1 1 1  -21    9   35 o   40.895   2.2290   17.422   1.2376   16.914   2.1135   18.140   2.9860   40.472   2.6111   41.319   3.6133 -0.8472557 4.458053 
1 1 1  -21    9   36 o   72.875   1.7970   53.632   1.6799   49.619   2.6296   60.730   4.6510   69.760   1.8848   75.991   3.0603 -6.230385 3.594090 
1 1 1  -21    9   37 o   12.870   3.5970   1.2436   0.9782   1.9907   1.4899  -0.1843   2.8477   13.442   4.6017   12.298   5.5298 1.144685 7.194047 
1 1 1  -21    9   38 o   28.181   2.4086   8.2546   0.9214   6.4911   1.5145   10.995   2.3531   24.685   3.0677   31.677   3.7143 -6.992476 4.817284 
1 1 1  -21    9   39 o   13.728   3.5008   2.0918   0.8913   2.5866   1.5268   1.3978   2.1412   14.701   4.6469   12.754   5.2372 1.946701 7.001507 
1 1 1  -21    9   40 o   34.182   3.2391   13.467   1.2030   12.832   1.7480   14.868   3.8584   34.863   2.5069   33.501   5.9734 1.362434 6.478117 
1 1 1  -21   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   10    7 o  186.364   2.8278   0.0000   0.0000  ?   ?   347.772   10.540  ?   ?   186.364   2.8278      ?      ? 
1 1 1  -21   10    8 o  100.174   1.5595  100.555   2.2055   95.260   4.4575  105.741   4.3653   97.557   2.2846  102.790   2.1234 -5.233521 3.118979 
1 1 1  -21   10    9 o  179.500   2.3745  312.829   5.1801  355.445   15.719  291.883   7.7261  188.234   4.1755  170.766   2.2622 17.46812 4.748909 
1 1 1  -21   10   10 o   86.455   1.7456   69.992   1.8576   91.822   5.7539   59.584   2.7433   95.743   3.0049   77.168   1.7775 18.57451 3.491217 
1 1 1  -21   10   11 o   88.014   1.9468   71.729   2.1777  101.929   6.5126   56.559   3.2717  100.858   3.2286   75.171   2.1762 25.68708 3.893536 
1 1 1  -21   10   12 o   36.756   1.6272   13.524   0.8451   13.520   1.6497   13.529   1.7326   36.750   2.2444   36.761   2.3566 -0.1058960E-01 3.254356 
1 1 1  -21   10   13 o   48.940   1.3466   23.696   0.9192   30.284   2.0613   18.395   1.6589   55.009   1.8736   42.872   1.9347 12.13748 2.693234 
1 1 1  -21   10   14 o  121.574   1.8211  148.196   3.1111  173.682   6.4512  124.459   6.0088  131.689   2.4494  111.459   2.6955 20.22964 3.642177 
1 1 1  -21   10   15 o   72.381   1.9290   0.0000   0.0000  ?   ?    52.445   2.7924  ?   ?    72.381   1.9290      ?      ? 
1 1 1  -21   10   16 o   78.486   1.6641   60.758   1.8144   80.056   4.1472   45.748   3.2256   89.397   2.3195   67.576   2.3867 21.82134 3.328120 
1 1 1  -21   10   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   10   18 f   56.787   1.3980   31.121   1.0847   44.363   2.6880   22.161   1.8186   66.540   2.0198   47.034   1.9333 19.50642 2.795977 
1 1 1  -21   10   19 o   24.728   2.1548   6.1929   0.7441   5.5050   1.5606   6.8198   1.4223   23.393   3.3356   26.063   2.7287 -2.669847 4.309534 
1 1 1  -21   10   20 o   31.960   1.9668   11.054   0.7499   7.8551   1.9876   12.991   1.2042   27.910   3.5607   36.010   1.6720 -8.100096 3.933697 
1 1 1  -21   10   21 o   68.896   1.4799   46.865   1.4138   54.565   3.3178   41.146   2.4637   73.732   2.2499   64.059   1.9230 9.672958 2.959721 
1 1 1  -21   10   22 o  140.407   1.8660  198.201   3.6983  195.588   7.1147  201.028   7.7015  139.471   2.5506  141.343   2.7244 -1.872116 3.732037 
1 1 1  -21   10   23 o   38.763   1.8452   15.426   0.9830   11.803   2.0244   18.847   1.9108   34.213   2.9586   43.313   2.2058 -9.099709 3.690329 
1 1 1  -21   10   24 o   24.738   2.3663   6.1611   0.8230   6.7830   1.7940   5.6340   1.5206   25.874   3.4669   23.602   3.2214 2.271860 4.732574 
1 1 1  -21   10   25 o   55.407   1.5273   30.749   1.1908   32.920   2.5713   28.877   2.2180   57.209   2.2473   53.605   2.0688 3.604179 3.054532 
1 1 1  -21   10   26 o  109.212   1.6375  120.564   2.5134  137.518   5.0749  103.929   4.9797  116.893   2.1708  101.530   2.4523 15.36311 3.275081 
1 1 1  -21   10   27 o   57.100   1.5955   32.715   1.2720   34.425   2.8447   31.331   2.3009   58.408   2.4352   55.793   2.0620 2.614929 3.190935 
1 1 1  -21   10   28 o   47.883   1.8365   23.156   1.2348   24.069   2.6819   22.376   2.2886   48.719   2.7523   47.046   2.4323 1.672943 3.673086 
1 1 1  -21   10   29 o   16.165   3.4730   2.7644   0.8672   3.3270   1.8248   2.2548   1.6527   17.512   4.9756   14.818   4.8467 2.694043 6.945974 
1 1 1  -21   10   30 o   85.954   1.6597   75.002   2.0146   77.267   3.9567   72.653   4.1042   87.319   2.2657   84.590   2.4259 2.729149 3.319403 
1 1 1  -21   10   31 o   43.106   2.1378   18.928   1.2891   17.421   2.3286   20.797   2.8877   41.269   2.8212   44.942   3.2127 -3.672890 4.275560 
1 1 1  -21   10   32 o   15.322   3.5041   2.0719   0.6585   1.3302   0.8817   4.2609   2.6020   11.300   3.5238   19.344   6.0579 -8.043728 7.008205 
1 1 1  -21   10   33 o   36.508   1.9422   13.773   0.9928   16.263   2.0183   11.363   1.9538   39.847   2.5326   33.170   2.9452 6.677391 3.884310 
1 1 1  -21   10   34 o   23.843   2.8491   6.4524   0.8650   7.7691   1.5206   4.7155   2.0060   27.415   2.7734   20.271   4.9778 7.144289 5.698265 
1 1 1  -21   10   35 f   75.533   1.6113   58.831   1.6832   61.928   3.0659   55.059   3.7325   77.984   1.9657   73.082   2.5536 4.902245 3.222565 
1 1 1  -21   10   36 o   35.640   2.5672   13.870   1.1989   14.847   2.0275   12.457   2.9338   37.765   2.6844   33.515   4.3768 4.250389 5.134422 
1 1 1  -21   10   37 o   39.568   2.1200   16.669   1.1347   17.326   1.9753   15.781   2.6665   40.869   2.4166   38.268   3.4840 2.600521 4.240057 
1 1 1  -21   10   38 o   10.542   3.4602  -0.7680   1.0839  -0.9523   1.6804  -0.4332   3.0536   8.7704   4.0558   12.314   5.6074 -3.543475 6.920468 
1 1 1  -21   10   39 o   16.572   4.1805   3.4210   1.1725   2.6204   1.9046   4.7032   3.0505   14.761   5.1889   18.382   6.5562 -3.621225 8.361094 
1 1 1  -21   10   40 o   10.728   3.4421  -1.0763   1.2428  -4.1195   2.9983   1.0783   2.1228   9.4126   4.6267   12.044   5.0977 -2.631577 6.884266 
1 1 1  -21   11    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   11    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   11    4 o  199.255   3.2312  392.061   8.9745  476.716   20.650  326.990   15.873  217.954   4.7372  180.555   4.3956 37.39964 6.462411 
1 1 1  -21   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   11    6 o  132.292   1.8474  172.447   3.4009  147.901   5.9781  204.838   7.8889  121.553   2.4591  143.030   2.7578 -21.47723 3.694895 
1 1 1  -21   11    7 o   64.168   1.4930   40.862   1.3396   37.328   2.4115   45.278   3.0136   61.076   1.9742   67.260   2.2403 -6.183849 2.986038 
1 1 1  -21   11    8 o   92.050   2.1943   0.0000   0.0000  ?   ?    84.806   4.0397  ?   ?    92.050   2.1943      ?      ? 
1 1 1  -21   11    9 o  115.500   2.0214  122.445   2.8465  172.554   9.1054   99.656   4.1411  131.212   3.4697   99.787   2.0749 31.42474 4.042813 
1 1 1  -21   11   10 o  198.426   2.4753  384.029   6.1172  432.141   17.833  358.908   9.3112  207.512   4.2968  189.339   2.4589 18.17371 4.950649 
1 1 1  -21   11   11 o  124.079   2.0944  151.952   3.5303  168.238   8.6999  140.830   5.9412  129.561   3.3575  118.598   2.5048 10.96353 4.188852 
1 1 1  -21   11   12 o  158.538   1.9604  249.771   4.3640  290.758   9.5938  215.568   8.0056  170.372   2.8156  146.705   2.7285 23.66626 3.920712 
1 1 1  -21   11   13 o  153.405   1.8340  230.650   3.9020  296.829   9.1699  181.632   6.7922  172.142   2.6635  134.669   2.5218 37.47285 3.667921 
1 1 1  -21   11   14 o   93.889   1.5274   83.899   1.9380  122.865   5.0166   59.369   3.1580  110.769   2.2644   77.008   2.0504 33.76020 3.054825 
1 1 1  -21   11   15 o  110.630   2.0721  115.777   2.7655  145.201   8.7245  102.122   4.0489  120.265   3.6272  100.995   2.0045 19.26952 4.144209 
1 1 1  -21   11   16 o   74.921   2.0543   0.0000   0.0000  ?   ?    56.214   3.0781  ?   ?    74.921   2.0543      ?      ? 
1 1 1  -21   11   17 o   55.996   1.3771   30.425   1.0491   38.001   2.6450   25.445   1.7388   61.582   2.1475   50.410   1.7246 11.17184 2.754282 
1 1 1  -21   11   18 o   69.486   1.5084   47.277   1.4442   57.631   3.4898   39.967   2.4637   75.814   2.3015   63.159   1.9504 12.65515 3.016836 
1 1 1  -21   11   19 o   89.714   1.5122   80.023   1.9039   91.880   4.2117   70.241   3.4744   95.722   2.2000   83.707   2.0754 12.01484 3.024398 
1 1 1  -21   11   20 o   96.678   1.5064   93.320   2.0501  106.899   4.4022   81.485   3.8369  103.229   2.1322   90.127   2.1286 13.10208 3.012880 
1 1 1  -21   11   21 o   55.393   1.2398   30.435   0.9620   35.632   2.1535   26.238   1.7388   59.619   1.8060   51.167   1.6991 8.452011 2.479639 
1 1 1  -21   11   22 o   54.327   1.4748   29.672   1.1191   36.916   2.3593   23.135   2.1289   60.658   1.9447   47.996   2.2178 12.66251 2.949680 
1 1 1  -21   11   23 o   24.623   2.3179   6.1423   0.7960   7.6892   1.6742   4.7401   1.5176   27.605   3.0325   21.641   3.5062 5.963562 4.635703 
1 1 1  -21   11   24 o   58.908   1.4365   35.116   1.1712   32.628   2.5897   37.171   2.1381   56.954   2.2735   60.862   1.7565 -3.907654 2.872992 
1 1 1  -21   11   25 o   84.589   1.5985   71.962   1.9116   74.527   3.8984   69.495   3.7509   86.066   2.2647   83.112   2.2565 2.954475 3.197041 
1 1 1  -21   11   26 o   47.650   1.7957   22.824   1.2029   24.315   2.6112   21.550   2.2303   49.067   2.6609   46.233   2.4120 2.833134 3.591360 
1 1 1  -21   11   27 o   13.820   3.1232   1.8569   0.7286   0.9339   1.5145   2.7126   1.4039   11.679   4.5303   15.961   4.3006 -4.282130 6.246465 
1 1 1  -21   11   28 o   42.210   1.9880   18.046   1.1821   15.701   2.2518   20.638   2.4883   39.318   2.8635   45.103   2.7585 -5.784397 3.976074 
1 1 1  -21   11   29 o   36.893   2.2724   13.981   1.1712   17.102   2.4299   11.078   2.2610   40.944   2.9674   32.841   3.4423 8.103054 4.544733 
1 1 1  -21   11   30 o   40.287   1.7278   16.708   0.9653   19.289   1.8555   13.910   2.0122   43.651   2.1254   36.924   2.7248 6.727238 3.455646 
1 1 1  -21   11   31 o   60.841   1.6203   38.298   1.2585   40.495   2.0429   34.772   3.2778   63.393   1.6113   58.290   2.8117 5.102898 3.240633 
1 1 1  -21   11   32 o   37.972   2.1989   14.415   1.1138   12.518   1.8002   17.492   2.9215   34.992   2.5723   40.952   3.5670 -5.959618 4.397726 
1 1 1  -21   11   33 o   19.269   3.4899   4.2628   0.9529   4.8415   1.6312   3.4499   2.2917   21.054   4.0180   17.485   5.7072 3.568466 6.979706 
1 1 1  -21   11   34 o   32.808   2.4028   11.350   0.9802   11.440   1.5329   11.191   2.7187   33.430   2.2927   32.186   4.2235 1.244106 4.805662 
1 1 1  -21   11   35 o   21.095   3.4746   5.2358   0.9838   5.9812   1.5698   3.9844   2.6358   23.851   3.2909   18.339   6.1206 5.511658 6.949234 
1 1 1  -21   11   36 o   22.769   2.8473   5.7341   0.8969   6.2792   1.8524   5.2224   1.7388   24.039   3.8530   21.500   4.1933 2.539089 5.694672 
1 1 1  -21   11   37 o   29.262   2.3754   9.1736   0.9632   8.9119   1.7172   9.5078   2.1934   29.018   2.9589   29.506   3.7168 -0.4882507 4.750780 
1 1 1  -21   11   38 o   12.987   3.6599   1.3132   1.0705   2.3992   1.9814   0.0369   2.3286   14.540   5.2741   11.433   5.0758 3.106761 7.319785 
1 1 1  -21   11   39 o   19.425   3.5767   4.8271   0.9923   5.6033   1.4715   3.2195   3.0474   22.741   3.2353   16.108   6.3800 6.633034 7.153392 
1 1 1  -21   12    1 o   68.697   1.3281   46.949   1.2792   38.237   2.3716   57.151   2.7771   61.817   1.9182   75.577   1.8373 -13.76006 2.656141 
1 1 1  -21   12    2 o  190.151   2.8563  362.066   10.863  362.066   10.863  ?   ?   190.151   2.8563  ?   ?       ?      ? 
1 1 1  -21   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   12    4 o   75.661   1.2821   57.269   1.3707   56.896   2.6726   57.661   2.8140   75.410   1.7721   75.913   1.8534 -0.5033188 2.564249 
1 1 1  -21   12    5 o  185.410   3.1099   0.0000   0.0000  ?   ?   344.343   11.532  ?   ?   185.410   3.1099      ?      ? 
1 1 1  -21   12    6 o  125.334   2.4792   0.0000   0.0000  ?   ?   157.259   6.2147  ?   ?   125.334   2.4792      ?      ? 
1 1 1  -21   12    7 o  103.538   1.5681  107.308   2.2949  107.839   4.5128  106.758   4.6694  103.801   2.1738  103.276   2.2607 0.5253677 3.136215 
1 1 1  -21   12    8 o  162.099   2.2542  252.704   4.3391  295.452   13.732  232.956   6.3437  171.630   4.0004  152.567   2.0790 19.06325 4.508371 
1 1 1  -21   12    9 o  133.039   1.9599  171.395   3.2068  197.066   9.5938  158.506   4.8169  140.223   3.4209  125.855   1.9137 14.36801 3.919803 
1 1 1  -21   12   10 o  122.281   2.0370  134.909   2.7239  189.324   10.125  114.883   3.7263  137.411   3.6843  107.152   1.7388 30.25932 4.074018 
1 1 1  -21   12   11 o  169.021   2.5413  272.016   5.2648  335.603   16.146  241.250   7.8121  182.822   4.4159  155.219   2.5165 27.60266 5.082580 
1 1 1  -21   12   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   12   13 o   20.286   2.5782   4.0941   0.7057   6.2577   1.6865   2.5375   1.2134   24.979   3.3759   15.593   3.8977 9.386189 5.156375 
1 1 1  -21   12   14 o  128.408   1.6422  163.958   2.9630  188.747   6.4850  143.103   5.4559  137.277   2.3620  119.538   2.2821 17.73927 3.284343 
1 1 1  -21   12   15 o  176.966   2.1142  306.122   5.1688  392.927   12.396  244.036   8.8658  197.916   3.1315  156.017   2.8413 41.89912 4.228390 
1 1 1  -21   12   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   12   17 o   36.345   1.5261   12.786   0.7491   15.996   1.9261   10.743   1.2257   39.940   2.4113   32.749   1.8714 7.191067 3.052269 
1 1 1  -21   12   18 o  109.421   1.5032  117.983   2.2903  144.504   5.2992   97.797   4.0335  120.057   2.2070   98.785   2.0416 21.27197 3.006448 
1 1 1  -21   12   19 o  119.247   1.6038  142.307   2.6988  154.392   5.6832  131.377   5.1395  124.053   2.2906  114.441   2.2455 9.611992 3.207670 
1 1 1  -21   12   20 o   36.192   1.6743   13.019   0.8088   13.833   2.0490   12.488   1.3363   37.092   2.7621   35.293   1.8932 1.799309 3.348621 
1 1 1  -21   12   21 o   56.109   1.3912   31.514   1.0871   32.225   2.4361   30.941   1.9630   56.663   2.1496   55.556   1.7667 1.107285 2.782477 
1 1 1  -21   12   22 o   82.489   1.4278   67.906   1.6550   74.573   3.6219   62.297   3.0474   86.183   2.1013   78.795   1.9338 7.388191 2.855656 
1 1 1  -21   12   23 o   71.620   1.4422   49.318   1.3794   63.683   3.6649   40.649   2.2118   79.584   2.3025   63.657   1.7373 15.92659 2.884425 
1 1 1  -21   12   24 f   18.423   3.0575   3.5827   0.7718   3.0474   1.9139   3.9444   1.2933   17.105   5.1636   19.740   3.2759 -2.635044 6.115050 
1 1 1  -21   12   25 o   97.177   1.4905   94.929   2.0465  101.373   4.1841   88.759   4.0059  100.411   2.0835   93.944   2.1321 6.466415 2.981030 
1 1 1  -21   12   26 o   30.089   2.2423   9.3429   0.9303   11.121   1.7940   7.4281   1.9323   33.173   2.7041   27.006   3.5775 6.166927 4.484527 
1 1 1  -21   12   27 o   33.259   2.2509   11.236   1.0496   13.606   2.2241   9.1177   1.9876   36.601   3.0383   29.917   3.3218 6.683880 4.501726 
1 1 1  -21   12   28 o   45.668   1.6225   20.798   1.0338   26.287   2.3347   16.435   1.8555   51.007   2.2886   40.329   2.3004 10.67746 3.244958 
1 1 1  -21   12   29 o   30.205   2.9068   9.6933   1.1633   13.465   2.4730   6.3437   2.1965   36.202   3.4155   24.208   4.7046 11.99446 5.813668 
1 1 1  -21   12   30 o   57.094   1.6632   33.296   1.3293   27.657   2.6388   39.021   2.6788   52.125   2.5313   62.063   2.1581 -9.938374 3.326366 
1 1 1  -21   12   31 o   29.437   2.4512   8.5990   0.9382   7.3789   1.4653   10.770   2.6081   26.859   2.7278   32.014   4.0734 -5.154455 4.902411 
1 1 1  -21   12   32 o   47.453   1.4750   22.843   0.9845   22.610   1.8524   23.108   2.1012   47.236   1.9608   47.670   2.2039 -0.4344711 2.949934 
1 1 1  -21   12   33 o   41.172   1.7738   17.231   1.0228   15.400   1.8493   19.498   2.2886   38.796   2.3834   43.548   2.6277 -4.751751 3.547623 
1 1 1  -21   12   34 o   44.360   1.7632   20.174   1.1018   17.753   2.0767   22.911   2.3470   41.532   2.5001   47.188   2.4869 -5.656090 3.526341 
1 1 1  -21   12   35 o   53.847   1.8636   30.095   1.2946   30.477   2.0951   29.476   3.3884   54.716   1.9145   52.978   3.1980 1.738449 3.727257 
1 1 1  -21   12   36 o   21.183   3.5141   5.6854   1.0500   7.2714   1.6343   2.8355   2.9368   26.219   3.1166   16.148   6.2993 10.07165 7.028111 
1 1 1  -21   12   37 f   28.521   2.7617   8.3262   0.9786   6.6386   1.4500   11.830   3.0106   25.040   2.8953   32.002   4.7037 -6.961931 5.523411 
1 1 1  -21   12   38 o   22.092   3.7330   6.2572   1.0908   7.0379   1.6466   4.7247   3.2317   25.583   3.2182   18.602   6.7367 6.980913 7.465946 
1 1 1  -21   12   39 o   23.663   3.1261   6.9145   0.9583   8.7613   1.7019   4.5343   2.1934   28.594   2.9759   18.731   5.4986 9.863010 6.252249 
1 1 1  -21   13    1 o  138.310   2.4143   0.0000   0.0000  ?   ?   191.496   6.6785  ?   ?   138.310   2.4143      ?      ? 
1 1 1  -21   13    2 o  176.523   1.9216  311.558   4.7742  304.186   8.9733  319.939   10.202  174.307   2.5740  178.739   2.8539 -4.432419 3.843211 
1 1 1  -21   13    3 o  168.068   1.9096  282.823   4.5366  283.410   9.2436  282.258   8.9088  168.235   2.7472  167.900   2.6530 0.3346710 3.819132 
1 1 1  -21   13    4 o  173.288   2.9082   0.0000   0.0000  ?   ?   300.746   10.079  ?   ?   173.288   2.9082      ?      ? 
1 1 1  -21   13    5 o   81.931   1.4171   67.186   1.6266   67.317   3.0167   67.034   3.5297   82.021   1.8390   81.840   2.1565 0.1818237 2.834123 
1 1 1  -21   13    6 o  207.223   3.1777   0.0000   0.0000  ?   ?   430.215   13.170  ?   ?   207.223   3.1777      ?      ? 
1 1 1  -21   13    7 o  129.829   1.6748  168.755   3.0711  181.564   6.2484  156.374   6.0395  134.678   2.3198  124.981   2.4162 9.696693 3.349530 
1 1 1  -21   13    8 o  212.304   2.4632  457.681   6.8130  426.181   17.326  478.095   11.228  206.092   4.2035  218.515   2.5692 -12.42319 4.926453 
1 1 1  -21   13    9 o  155.777   2.1335  237.379   4.0537  261.780   12.128  225.128   6.0887  161.572   3.7532  149.982   2.0298 11.59010 4.266929 
1 1 1  -21   13   10 o  269.075   3.2466  711.605   10.497  775.818   31.973  680.220   15.627  277.583   5.7592  260.568   2.9987 17.01529 6.493152 
1 1 1  -21   13   11 o   63.287   1.7788   36.132   1.2338   50.734   4.5742   30.738   1.6896   71.146   3.2147   55.428   1.5241 15.71774 3.557694 
1 1 1  -21   13   12 o  161.752   1.7955  261.909   4.1007  266.404   8.5217  257.741   7.9042  163.082   2.6127  160.423   2.4636 2.658554 3.591021 
1 1 1  -21   13   13 o   78.302   1.2721   57.720   1.2910   77.789   3.6833   46.891   1.9876   88.146   2.0893   68.457   1.4517 19.68845 2.544158 
1 1 1  -21   13   14 o   71.440   1.6228   47.126   1.4773   68.137   4.4114   36.548   2.2211   82.457   2.6750   60.424   1.8379 22.03264 3.245512 
1 1 1  -21   13   15 o   50.309   2.4303   0.0000   0.0000  ?   ?    25.362   2.4453  ?   ?    50.309   2.4303      ?      ? 
1 1 1  -21   13   16 o   9.1902   2.7108   0.1289   0.5862  -0.1628   1.0967   0.4639   1.2595   8.2787   3.5877   10.102   4.0647 -1.823023 5.421562 
1 1 1  -21   13   17 o   75.115   1.4447   54.309   1.4704   71.470   3.7755   43.361   2.4084   84.435   2.2357   65.795   1.8303 18.64063 2.889362 
1 1 1  -21   13   18 o   55.106   1.4248   29.193   1.0680   39.890   2.7156   22.260   1.7603   63.077   2.1526   47.135   1.8673 15.94275 2.849652 
1 1 1  -21   13   19 o   42.394   1.4191   18.006   0.8501   18.850   1.7541   17.212   1.6497   43.356   2.0229   41.432   1.9908 1.924038 2.838195 
1 1 1  -21   13   20 o   51.317   1.3253   25.726   0.9247   30.754   2.3163   22.386   1.5391   55.367   2.0917   47.268   1.6280 8.099766 2.650644 
1 1 1  -21   13   21 o   46.742   1.5080   21.888   0.9878   26.705   2.1043   17.627   1.8616   51.586   2.0396   41.897   2.2217 9.688786 3.015922 
1 1 1  -21   13   22 o  124.926   1.7420  155.676   3.0487  174.041   6.8045  140.768   5.5235  131.510   2.5870  118.342   2.3337 13.16801 3.484087 
1 1 1  -21   13   23 o   76.210   1.8945   0.0000   0.0000  ?   ?    58.307   2.8877  ?   ?    76.210   1.8945      ?      ? 
1 1 1  -21   13   24 o   87.375   1.4222   76.728   1.7564   74.342   3.5297   79.092   3.4959   86.015   2.0518   88.736   1.9698 -2.721649 2.844334 
1 1 1  -21   13   25 o   36.003   2.0379   12.957   1.0257   15.010   2.3224   11.333   1.8371   38.510   3.0154   33.497   2.7421 5.013393 4.075748 
1 1 1  -21   13   26 o   62.771   1.4457   39.382   1.2735   43.579   2.8109   35.906   2.3286   65.791   2.1362   59.752   1.9485 6.038826 2.891403 
1 1 1  -21   13   27 o   22.803   3.0227   5.5848   0.9360   6.9427   1.8125   4.1349   1.9354   26.068   3.4764   19.538   4.9458 6.530167 6.045335 
1 1 1  -21   13   28 o   28.872   2.3922   8.5691   0.9522   8.2637   2.1565   8.8105   1.7050   28.319   3.8076   29.424   2.8972 -1.105377 4.784479 
1 1 1  -21   13   29 o   43.334   1.6579   19.156   1.0060   16.902   2.0736   21.280   1.9538   40.792   2.5417   45.877   2.1294 -5.084915 3.315782 
1 1 1  -21   13   30 o   37.585   2.1741   14.506   1.1548   14.700   2.2733   14.306   2.3470   37.862   3.0020   37.307   3.1455 0.5550156 4.348139 
1 1 1  -21   13   31 o   29.382   2.8641   9.5455   0.9327   10.288   1.4131   8.1039   2.7433   31.827   2.2200   26.936   5.2805 4.891087 5.728165 
1 1 1  -21   13   32 o   39.723   2.3177   16.693   1.1994   17.882   2.0060   14.924   2.9829   41.859   2.3961   37.587   3.9680 4.272392 4.635348 
1 1 1  -21   13   33 o   29.306   2.7186   8.6533   0.9729   7.6032   1.4438   10.823   2.9829   27.172   2.6568   31.439   4.7440 -4.266684 5.437289 
1 1 1  -21   13   34 o   34.177   2.4518   11.968   1.0743   10.816   1.6742   14.030   2.9983   32.372   2.5860   35.983   4.1662 -3.611687 4.903524 
1 1 1  -21   13   35 o   9.3909   3.1667  -1.9778   1.0647  -1.2687   1.6742  -3.2164   2.9245   8.5333   3.9853   10.248   4.9222 -1.715113 6.333308 
1 1 1  -21   13   36 o   15.274   3.9450   2.5179   1.1253   3.0689   1.8739   1.6896   2.8170   16.125   5.1533   14.423   5.9746 1.701859 7.890043 
1 1 1  -21   13   37 o   25.390   2.9505   7.5764   0.9556   8.9457   1.6896   5.7938   2.1995   29.035   2.9096   21.745   5.1337 7.289810 5.900912 
1 1 1  -21   13   38 o   35.726   2.7494   13.714   1.3321   10.856   2.1873   18.165   3.4068   31.527   3.4688   39.926   4.2665 -8.398361 5.498720 
1 1 1  -21   13   39 o   16.294   4.0816   3.3904   1.1545   3.3300   1.9261   3.4806   2.8815   16.241   5.2281   16.346   6.2693 -0.1046886 8.163181 
1 1 1  -21   14    1 o   79.236   1.3531   62.892   1.5128   57.228   2.9921   68.684   3.0597   75.622   1.9783   82.849   1.8465 -7.227547 2.706217 
1 1 1  -21   14    2 o  107.516   1.4061  114.363   2.1138  132.575   4.7831   99.941   3.7878  115.095   2.0779   99.937   1.8951 15.15783 2.812282 
1 1 1  -21   14    3 o  126.170   2.1731   0.0000   0.0000  ?   ?   159.329   5.4835  ?   ?   126.170   2.1731      ?      ? 
1 1 1  -21   14    4 o   56.959   1.3242   32.400   1.0637   36.250   2.2303   28.889   2.0337   60.188   1.8527   53.731   1.8925 6.457745 2.648410 
1 1 1  -21   14    5 o   31.289   2.2115   10.442   0.8933   6.5618   1.9569   13.701   1.6435   25.581   3.8249   36.998   2.2211 -11.41707 4.423004 
1 1 1  -21   14    6 o  225.309   2.3347  508.065   7.4271  528.089   15.511  489.667   14.251  229.552   3.3784  221.065   3.2233 8.486725 4.669386 
1 1 1  -21   14    7 o   47.081   1.3828   21.910   0.9070   16.838   1.6312   28.262   2.0429   41.018   1.9884   53.143   1.9220 -12.12540 2.765526 
1 1 1  -21   14    8 o  243.289   2.9724  575.111   8.5522  650.615   26.951  540.014   12.528  254.363   5.2977  232.214   2.6974 22.14911 5.944859 
1 1 1  -21   14    9 o  160.050   2.2002  244.401   4.1118  292.700   13.415  223.055   5.9290  170.811   3.9270  149.289   1.9857 21.52234 4.400477 
1 1 1  -21   14   10 o  171.263   2.1644  286.944   4.6499  319.187   13.357  269.724   7.1332  178.380   3.7440  164.147   2.1728 14.23332 4.328801 
1 1 1  -21   14   11 o  176.286   2.1504  305.237   4.7265  333.419   13.634  290.282   7.2346  182.289   3.7395  170.284   2.1243 12.00545 4.300770 
1 1 1  -21   14   12 f   31.179   2.5057   11.182   0.8869   5.2654   1.9937   15.922   1.5974   22.477   4.5937   39.881   2.0027 -17.40410 5.011318 
1 1 1  -21   14   13 o  103.025   1.4829  102.397   2.0849  136.188   5.2408   80.075   3.4621  116.614   2.2471   89.436   1.9355 27.17823 2.965757 
1 1 1  -21   14   14 o   55.503   1.8150   28.778   1.3146   41.177   3.7386   22.054   2.0275   64.080   2.9171   46.926   2.1604 17.15438 3.629997 
1 1 1  -21   14   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   14   16 o   42.694   1.5823   17.001   0.8956   26.794   2.4545   11.376   1.4100   51.694   2.3741   33.693   2.0925 18.00121 3.164622 
1 1 1  -21   14   17 o   39.295   1.4999   15.676   0.8184   13.022   1.6988   18.143   1.5790   36.034   2.3572   42.557   1.8552 -6.522591 2.999711 
1 1 1  -21   14   18 o  130.826   1.7076  171.469   3.1538  180.987   6.6079  162.779   6.0334  134.284   2.4604  127.368   2.3685 6.916534 3.415172 
1 1 1  -21   14   19 o   63.137   1.3469   39.669   1.1819   42.716   2.7064   37.306   2.0982   65.258   2.0736   61.015   1.7194 4.243195 2.693743 
1 1 1  -21   14   20 o   58.418   1.5322   33.983   1.2283   36.151   2.9153   32.403   2.1228   59.989   2.4299   56.847   1.8671 3.141670 3.064348 
1 1 1  -21   14   21 o   51.502   1.4798   25.881   1.0483   32.999   2.5590   20.942   1.7756   57.319   2.2322   45.686   1.9433 11.63293 2.959591 
1 1 1  -21   14   22 o   20.361   2.5456   4.2823   0.6976   2.3992   1.2595   6.6202   1.5636   15.109   4.0745   25.612   3.0526 -10.50224 5.091160 
1 1 1  -21   14   23 o   74.249   1.5183   55.337   1.5905   57.406   3.3454   53.462   3.0321   75.558   2.2138   72.940   2.0785 2.618187 3.036604 
1 1 1  -21   14   24 o   35.678   1.9712   13.065   0.9411   11.643   2.2303   14.104   1.6282   33.905   3.2890   37.450   2.1738 -3.544724 3.942395 
1 1 1  -21   14   25 o   84.296   1.5090   71.108   1.7825   76.686   3.9475   66.515   3.2502   87.260   2.2619   81.331   1.9981 5.929543 3.018067 
1 1 1  -21   14   26 o   34.065   1.8032   11.732   0.8632   11.569   1.8371   11.876   1.6282   33.819   2.7160   34.311   2.3726 -0.4924049 3.606379 
1 1 1  -21   14   27 o   22.458   3.3277   5.3613   1.0452   6.7799   2.1750   4.0489   2.0122   25.610   4.2463   19.306   5.1247 6.304361 6.655385 
1 1 1  -21   14   28 o   36.352   1.9589   13.344   0.9992   12.070   1.8248   14.887   2.2088   34.474   2.6466   38.230   2.8888 -3.756092 3.917835 
1 1 1  -21   14   29 o   45.053   1.5417   20.496   0.9797   22.699   2.0644   18.506   1.8647   47.351   2.1799   42.754   2.1807 4.597034 3.083395 
1 1 1  -21   14   30 o   24.712   2.5365   6.4204   0.8558   5.1087   1.6466   7.8397   1.7818   21.833   3.9127   27.591   3.2289 -5.758150 5.072946 
1 1 1  -21   14   31 o   11.184   3.2789  -0.8682   0.8616  -2.8477   1.3425   2.6788   2.4054   6.1350   3.0248   16.232   5.8185 -10.09750 6.557789 
1 1 1  -21   14   32 o   61.985   1.7004   38.209   1.3639   35.036   2.1473   43.733   3.7386   58.828   1.8251   65.141   2.8696 -6.312912 3.400846 
1 1 1  -21   14   33 o   50.962   1.8524   26.393   1.2788   24.690   2.1504   28.892   3.1549   49.183   2.1861   52.741   2.9910 -3.557793 3.704746 
1 1 1  -21   14   34 o   7.2029   2.4525  -2.3179   0.7592  -1.1182   1.3332  -3.9045   1.7633   7.5774   3.5456   6.8284   3.3893 0.7489486 4.905002 
1 1 1  -21   14   35 f   10.534   2.8648  -0.2038   0.7879   2.0275   1.3548  -3.3055   1.8831   13.551   4.3868   7.5167   3.6857 6.034831 5.729630 
1 1 1  -21   14   36 o   13.590   3.7867   1.6194   1.0144   1.9476   1.5206   0.9615   3.0474   13.364   4.6423   13.816   5.9839 -0.4524202 7.573474 
1 1 1  -21   14   37 o   17.686   3.7468   3.3698   0.9095   1.7787   1.3425   6.7123   2.8201   12.706   4.3668   22.666   6.0898 -9.960121 7.493680 
1 1 1  -21   14   38 o   25.250   3.4434   7.5141   1.0837   7.1301   1.7050   8.1838   2.9737   25.610   3.3287   24.890   6.0289 0.7207432 6.886771 
1 1 1  -21   14   39 o   50.477   2.1945   27.614   1.5643   28.852   3.1058   26.358   3.1519   51.743   3.0012   49.210   3.2024 2.532475 4.388936 
1 1 1  -21   15    1 o  241.637   2.3961  585.095   8.1868  592.346   16.604  578.042   16.149  243.110   3.4150  240.165   3.3622 2.944870 4.792293 
1 1 1  -21   15    2 o   87.937   1.3815   77.364   1.7172   78.588   3.5113   76.192   3.3608   88.617   1.9812   87.257   1.9258 1.359619 2.762917 
1 1 1  -21   15    3 o   15.294   3.2342   2.3639   0.7587   1.9784   1.5299   2.7433   1.5053   14.306   4.6630   16.281   4.4830 -1.975479 6.468445 
1 1 1  -21   15    4 o  118.641   1.4637  139.806   2.4259  152.783   5.4651  129.448   4.3622  123.547   2.2117  113.735   1.9177 9.812271 2.927362 
1 1 1  -21   15    5 o  120.397   1.5152  144.763   2.5717  152.064   5.4620  138.268   4.8599  123.255   2.2157  117.538   2.0674 5.717003 3.030422 
1 1 1  -21   15    6 o  178.674   1.9395  319.755   4.8990  322.188   9.6706  317.258   9.9287  179.367   2.6958  177.981   2.7893 1.386749 3.879062 
1 1 1  -21   15    7 o  261.595   3.0749  663.112   9.3232  755.072   30.265  622.172   13.474  273.941   5.5241  249.249   2.7029 24.69162 6.149854 
1 1 1  -21   15    8 o  142.331   2.1344  200.549   3.5280  209.811   11.136  196.255   5.1640  144.622   3.8500  140.041   1.8438 4.581802 4.268739 
1 1 1  -21   15    9 o  119.777   1.9289  141.561   2.7513  150.181   8.4234  137.380   4.0858  122.386   3.4413  117.169   1.7435 5.216515 3.857815 
1 1 1  -21   15   10 o  145.652   2.4981  194.459   4.0222  262.078   14.583  168.705   5.5542  161.490   4.5151  129.814   2.1393 31.67567 4.996227 
1 1 1  -21   15   11 o   52.708   1.6706   25.811   1.0249   33.813   3.4437   22.419   1.4592   58.082   2.9645   47.334   1.5414 10.74791 3.341279 
1 1 1  -21   15   12 o  114.001   1.5825  130.491   2.5096  126.815   5.5511  133.524   4.5803  112.515   2.4668  115.488   1.9830 -2.973381 3.165080 
1 1 1  -21   15   13 o   97.795   1.6052   93.757   2.1390  109.077   5.2961   83.377   3.5881  104.334   2.5381   91.256   1.9660 13.07882 3.210407 
1 1 1  -21   15   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   15   15 o  116.631   1.6542  132.162   2.6343  166.512   6.5802  109.231   4.3930  128.851   2.5534  104.410   2.1037 24.44096 3.308404 
1 1 1  -21   15   16 o   81.966   1.4276   67.266   1.6206   67.796   3.6833   66.850   2.8938   82.235   2.2395   81.697   1.7711 0.5374069 2.855187 
1 1 1  -21   15   17 o   46.525   1.3265   21.657   0.8711   23.740   1.8125   19.728   1.6773   48.677   1.8617   44.372   1.8900 4.304634 2.652985 
1 1 1  -21   15   18 o   53.099   1.3481   28.252   0.9974   28.385   2.2180   28.143   1.8125   53.200   2.0846   52.997   1.7100 0.2026367 2.696183 
1 1 1  -21   15   19 o   48.943   1.5645   23.900   1.0595   25.200   2.4484   22.908   1.8678   50.090   2.4440   47.796   1.9539 2.294579 3.129016 
1 1 1  -21   15   20 o  109.132   1.5272  117.226   2.2933  137.579   5.5327  102.817   3.9168  117.023   2.3639  101.242   1.9344 15.78173 3.054497 
1 1 1  -21   15   21 o   68.718   1.5147   47.499   1.4524   46.596   3.1857   48.255   2.6696   68.089   2.3393   69.347   1.9248 -1.257790 3.029392 
1 1 1  -21   15   22 o  130.380   1.7126  171.038   3.1495  171.043   6.5710  171.033   6.0488  130.348   2.5206  130.411   2.3191 -0.6300354E-01 3.425133 
1 1 1  -21   15   23 o   60.424   1.4999   36.688   1.2814   35.773   2.5190   37.635   2.6081   59.659   2.1112   61.189   2.1312 -1.529678 2.999864 
1 1 1  -21   15   24 o   29.025   2.2629   8.7047   0.9019   10.740   1.7633   6.5741   1.8463   32.621   2.7027   25.429   3.6302 7.192184 4.525852 
1 1 1  -21   15   25 o   39.119   1.9754   15.458   1.0876   17.876   2.2764   13.246   2.0828   42.058   2.7062   36.180   2.8784 5.878269 3.950786 
1 1 1  -21   15   26 o   23.652   2.5014   5.4194   0.7916   7.4926   2.1135   4.1779   1.2657   27.029   3.9097   20.275   3.1212 6.753897 5.002739 
1 1 1  -21   15   27 o   32.835   2.1703   11.011   1.0034   10.156   2.0459   11.833   1.9692   31.547   3.2427   34.124   2.8853 -2.577047 4.340561 
1 1 1  -21   15   28 o   60.181   1.5772   36.519   1.3382   32.760   2.5344   40.725   2.8355   56.911   2.2266   63.451   2.2344 -6.540428 3.154414 
1 1 1  -21   15   29 o   41.021   1.8636   17.448   0.9878   15.867   2.5190   18.469   1.6251   39.279   3.2066   42.763   1.9001 -3.483284 3.727262 
1 1 1  -21   15   30 o   23.279   2.6137   5.7544   0.8290   5.0657   1.7234   6.3928   1.5974   21.652   4.1280   24.906   3.2070 -3.253487 5.227336 
1 1 1  -21   15   31 o   48.793   1.4900   24.044   1.0057   23.181   1.7756   25.172   2.3194   47.869   1.8547   49.716   2.3326 -1.846905 2.980062 
1 1 1  -21   15   32 o   68.730   1.5872   48.310   1.5219   49.803   2.8140   46.550   3.3147   70.022   2.0093   67.438   2.4576 2.584373 3.174448 
1 1 1  -21   15   33 o   21.046   2.6240   4.6959   0.7563   3.7786   1.3517   5.8614   1.7172   18.571   3.7705   23.522   3.6504 -4.950752 5.248050 
1 1 1  -21   15   34 o   16.455   3.5148   3.0452   0.8721   2.5313   1.5391   3.7171   2.0122   15.037   4.6491   17.874   5.2728 -2.836579 7.029665 
1 1 1  -21   15   35 o   33.754   2.5532   12.264   1.1351   12.368   1.8862   12.107   2.8508   34.434   2.7389   33.074   4.3097 1.359314 5.106400 
1 1 1  -21   15   36 o   23.389   3.6969   6.5425   1.1226   6.6017   1.7848   6.4420   3.0259   24.676   3.6165   22.101   6.4490 2.575909 7.393805 
1 1 1  -21   15   37 o   17.566   3.6771   3.7538   0.9635   3.6188   1.6927   3.9322   2.2364   17.412   4.7360   17.720   5.6264 -0.3079967 7.354296 
1 1 1  -21   15   38 o   37.147   2.2078   14.665   1.1308   13.289   1.9569   16.549   2.6788   35.400   2.7640   38.895   3.4436 -3.495281 4.415656 
1 1 1  -21   15   39 o   15.961   4.3680   3.1837   1.3282   1.8186   2.1658   5.3483   3.4345   13.229   5.3272   18.692   6.9238 -5.463470 8.735992 
1 1 1  -21   16    1 o   44.789   1.5080   20.074   0.9531   20.195   1.9845   19.962   1.8340   44.917   2.2091   44.660   2.0533 0.2574348 3.015949 
1 1 1  -21   16    2 o  120.447   1.4694  145.196   2.5027  145.530   5.0565  144.869   4.9551  120.583   2.0967  120.311   2.0593 0.2720795 2.938851 
1 1 1  -21   16    3 o  104.016   1.4396  108.328   2.1157  114.524   4.2609  102.218   4.2025  106.974   1.9915  101.059   2.0792 5.914444 2.879137 
1 1 1  -21   16    4 o   79.405   1.2445   63.003   1.3951   65.722   2.9184   60.512   2.6726   81.043   1.8005   77.767   1.7184 3.276375 2.488915 
1 1 1  -21   16    5 o  170.663   1.9103  291.753   4.6051  294.012   8.9856  289.379   9.4464  171.348   2.6220  169.977   2.7787 1.369919 3.820518 
1 1 1  -21   16    6 o   75.987   1.3528   57.385   1.4334   61.895   3.2440   53.815   2.5682   78.638   2.0626   73.335   1.7510 5.302742 2.705629 
1 1 1  -21   16    7 o  142.972   2.0182  205.278   3.4829  203.203   10.230  206.349   5.2808  142.349   3.5932  143.596   1.8388 -1.246628 4.036347 
1 1 1  -21   16    8 o  130.571   2.0326  166.452   3.1547  184.000   9.8058  158.128   4.6510  135.442   3.6199  125.699   1.8500 9.743027 4.065281 
1 1 1  -21   16    9 o  154.091   2.2861  238.773   4.1370  235.966   12.626  240.141   6.1532  153.293   4.1182  154.890   1.9863 -1.597061 4.572235 
1 1 1  -21   16   10 o   46.516   2.0549   24.703   0.9946   15.090   3.0044   29.460   1.4868   38.769   3.8748   54.264   1.3700 -15.49543 4.109868 
1 1 1  -21   16   11 o  182.880   2.5192  330.346   5.4027  351.096   16.902  320.597   7.9411  186.833   4.5233  178.927   2.2191 7.906281 5.038331 
1 1 1  -21   16   12 o   68.312   1.4447   46.294   1.3290   49.124   3.3024   44.387   2.2241   70.029   2.3579   66.595   1.6699 3.433449 2.889325 
1 1 1  -21   16   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   16   14 o   68.174   1.2915   46.725   1.2376   42.980   2.5528   50.249   2.4023   65.506   1.9485   70.843   1.6955 -5.336578 2.582949 
1 1 1  -21   16   15 o   96.571   1.9834   0.0000   0.0000  ?   ?    93.438   3.8308  ?   ?    96.571   1.9834      ?      ? 
1 1 1  -21   16   16 f   42.912   1.4717   17.857   0.8626   22.893   2.1565   14.500   1.4377   47.781   2.2567   38.042   1.8896 9.738907 2.943320 
1 1 1  -21   16   17 o   49.908   1.5197   25.339   1.0176   23.000   2.4177   27.040   1.7572   47.863   2.5256   51.954   1.6911 -4.090076 3.039478 
1 1 1  -21   16   18 o   33.544   1.7323   11.076   0.8065   13.683   1.8954   9.1453   1.4039   36.904   2.5681   30.183   2.3256 6.720436 3.464602 
1 1 1  -21   16   19 o   25.699   2.1079   6.7077   0.7561   5.8399   1.5729   7.5110   1.4561   24.067   3.2677   27.332   2.6638 -3.264668 4.215893 
1 1 1  -21   16   20 o   17.464   2.6336   2.9667   0.6477   5.3545   1.6220   1.3793   1.0783   23.015   3.5239   11.913   3.9148 11.10196 5.267179 
1 1 1  -21   16   21 f   40.247   1.6500   16.428   0.9262   13.253   1.8463   19.624   1.8586   36.290   2.5438   44.204   2.1023 -7.913952 3.300061 
1 1 1  -21   16   22 o   85.981   1.4717   72.410   1.7274   87.159   4.2854   62.451   2.8938   93.084   2.3019   78.878   1.8344 14.20632 2.943421 
1 1 1  -21   16   23 o  103.805   1.5795  107.114   2.2918  124.351   5.1947   93.505   4.1011  111.163   2.3366   96.447   2.1261 14.71613 3.159085 
1 1 1  -21   16   24 o   65.301   1.5401   42.931   1.4215   43.988   2.8201   41.856   2.8662   66.120   2.1325   64.481   2.2225 1.639191 3.080128 
1 1 1  -21   16   25 o   37.606   1.9727   14.298   0.9845   14.355   2.4760   14.260   1.6343   37.583   3.2941   37.630   2.1716 -0.4626465E-01 3.945444 
1 1 1  -21   16   26 o   24.866   2.8064   6.4471   0.9637   7.0533   1.9507   5.8552   1.9046   26.234   3.7179   23.497   4.2049 2.737034 5.612779 
1 1 1  -21   16   27 o   60.161   1.5444   36.542   1.3135   35.832   2.5743   37.282   2.6819   59.570   2.1608   60.751   2.2073 -1.180599 3.088826 
1 1 1  -21   16   28 o   43.214   1.9812   19.097   1.2042   17.022   2.4269   21.141   2.3900   40.825   2.9723   45.604   2.6204 -4.778797 3.962457 
1 1 1  -21   16   29 o   45.985   1.7148   21.400   1.1107   23.943   2.3839   19.182   2.0797   48.522   2.4565   43.448   2.3934 5.073589 3.429645 
1 1 1  -21   16   30 o   19.490   3.5441   4.2368   0.9754   4.2486   2.1596   4.2271   1.7787   19.422   5.3791   19.558   4.6160 -0.1358986 7.088169 
1 1 1  -21   16   31 o   25.046   2.5616   6.8196   0.8001   7.4803   1.3363   5.8337   1.9937   27.063   2.4689   23.029   4.4889 4.033993 5.123106 
1 1 1  -21   16   32 o   19.542   3.1551   4.2466   0.8416   4.0305   1.5022   4.5220   1.9139   19.122   4.0515   19.961   4.8377 -0.8381195 6.310164 
1 1 1  -21   16   33 o   34.682   2.3670   12.433   1.1020   11.431   1.8217   13.968   2.7894   33.230   2.7411   36.134   3.8598 -2.904381 4.734065 
1 1 1  -21   16   34 o   68.631   1.9098   48.214   1.7358   46.031   2.8416   51.640   4.4605   67.114   2.1170   70.148   3.1794 -3.033554 3.819693 
1 1 1  -21   16   35 o   22.159   3.7307   5.6755   0.9944   5.4436   1.4346   6.1993   3.2410   22.669   3.1643   21.650   6.7571 1.019667 7.461304 
1 1 1  -21   16   36 f   24.667   2.7019   6.5431   0.8980   4.8476   1.5206   8.9887   2.1934   20.765   3.8032   28.568   3.8389 -7.803066 5.403835 
1 1 1  -21   16   37 o   16.306   3.6892   3.0459   0.8910   2.1504   1.3978   4.6203   2.4576   13.695   4.4572   18.917   5.8801 -5.221649 7.378441 
1 1 1  -21   16   38 o   10.453   3.4897  -0.6815   0.8244  -1.5944   1.0967   2.0828   3.3208   6.0603   2.9331   14.845   6.3331 -8.785139 6.979313 
1 1 1  -21   17    1 o  298.263   2.9058  893.818   12.199  874.711   25.642  911.157   23.270  295.156   4.3438  301.371   3.8608 -6.214417 5.811541 
1 1 1  -21   17    2 o  127.317   1.5877  161.640   2.8354  170.745   6.2208  154.015   5.2101  130.590   2.3818  124.044   2.1001 6.545998 3.175439 
1 1 1  -21   17    3 o   85.409   1.3585   72.919   1.6392   69.049   3.1672   77.070   3.3976   83.064   1.9065   87.754   1.9359 -4.690895 2.717055 
1 1 1  -21   17    4 o  115.092   1.5706  132.314   2.5505  140.360   5.3821  125.067   4.8476  118.407   2.2727  111.776   2.1684 6.630684 3.141247 
1 1 1  -21   17    5 o   73.074   1.3228   52.868   1.3490   41.229   2.4422   67.231   3.0136   64.184   1.9025   81.964   1.8384 -17.77931 2.645617 
1 1 1  -21   17    6 o  152.822   1.7397  233.553   3.7544  244.467   7.8336  223.509   7.2100  156.242   2.5069  149.402   2.4129 6.839096 3.479477 
1 1 1  -21   17    7 o  139.280   2.1353  187.594   3.3644  212.819   11.274  176.864   4.7954  145.621   3.8711  132.938   1.8036 12.68288 4.270631 
1 1 1  -21   17    8 o   29.185   3.1217   8.8439   0.8106   8.4664   3.2932   8.9672   1.0752   28.437   5.9794   29.933   1.7960 -1.496275 6.243351 
1 1 1  -21   17    9 o   74.694   1.9832   56.332   1.5171   54.980   5.4989   56.847   2.0951   74.011   3.7149   75.378   1.3897 -1.366692 3.966350 
1 1 1  -21   17   10 o   42.110   2.1645   15.006   0.9181   24.585   3.9291   12.085   1.1981   49.472   3.9710   34.749   1.7239 14.72278 4.329082 
1 1 1  -21   17   11 o  161.595   2.5151  249.374   4.3153  293.130   15.833  232.980   5.9320  170.643   4.6393  152.548   1.9443 18.09496 5.030211 
1 1 1  -21   17   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   17   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   17   14 o   88.951   1.3976   79.137   1.7498   81.598   3.7417   76.975   3.2870   90.240   2.0732   87.662   1.8748 2.577484 2.795199 
1 1 1  -21   17   15 o   91.853   1.4036   80.670   1.7119  104.949   4.6141   66.349   2.7218  102.310   2.2550   81.396   1.6719 20.91382 2.807195 
1 1 1  -21   17   16 o   19.641   2.8021   4.4562   0.7447   1.6312   1.7848   6.4788   1.2780   13.876   5.0083   25.407   2.5150 -11.53114 5.604298 
1 1 1  -21   17   17 o   84.585   1.3873   70.298   1.6256   85.475   3.8492   59.204   2.8140   92.315   2.0848   76.855   1.8307 15.45954 2.774515 
1 1 1  -21   17   18 o   81.743   1.4390   66.949   1.6460   67.903   3.6096   66.149   3.0259   82.258   2.1941   81.229   1.8626 1.029419 2.878049 
1 1 1  -21   17   19 o   65.482   1.5171   42.618   1.3693   46.313   3.2287   39.896   2.3777   67.894   2.3777   63.070   1.8850 4.824089 3.034274 
1 1 1  -21   17   20 o   35.110   1.8043   12.124   0.8569   18.665   2.0459   7.4097   1.4746   43.092   2.3740   27.128   2.7177 15.96324 3.608570 
1 1 1  -21   17   21 o   85.440   1.4330   73.497   1.7244   68.991   3.5451   77.765   3.3577   82.863   2.1391   88.017   1.9074 -5.154114 2.866015 
1 1 1  -21   17   22 o   50.385   1.3701   24.912   0.9557   19.068   1.6589   32.855   2.2548   43.577   1.9034   57.193   1.9713 -13.61580 2.740229 
1 1 1  -21   17   23 o   91.964   1.6158   84.316   2.0833   97.714   4.6387   73.393   3.7816   98.515   2.3543   85.413   2.2137 13.10252 3.231625 
1 1 1  -21   17   24 o   93.251   1.5851   87.118   2.0766   94.716   4.5435   80.723   3.8246   96.945   2.3433   89.557   2.1353 7.388474 3.170288 
1 1 1  -21   17   25 o   30.978   2.3093   9.6587   0.9975   10.856   2.2764   8.7245   1.7756   32.633   3.4878   29.323   3.0277 3.310148 4.618598 
1 1 1  -21   17   26 o   33.276   2.0958   11.549   0.9491   8.5770   1.9814   14.282   1.8217   28.968   3.4200   37.583   2.4235 -8.614943 4.191659 
1 1 1  -21   17   27 o   29.112   2.9014   9.0610   1.1273   7.0902   2.3439   10.887   2.1719   25.630   4.7509   32.593   3.3319 -6.962700 5.802806 
1 1 1  -21   17   28 o   38.556   1.9367   14.930   1.0285   20.914   2.3624   10.316   1.8217   45.333   2.6056   31.780   2.8661 13.55294 3.873455 
1 1 1  -21   17   29 o   29.600   2.3072   8.9267   0.9536   10.230   2.1688   7.9042   1.7019   31.455   3.4475   27.745   3.0671 3.710445 4.614341 
1 1 1  -21   17   30 o   30.620   2.2183   9.8261   0.9368   12.042   1.8493   7.5510   1.8985   34.299   2.6959   26.941   3.5235 7.358381 4.436543 
1 1 1  -21   17   31 o   30.025   2.3322   9.2400   0.9765   11.004   2.2426   7.8797   1.7295   32.471   3.4532   27.579   3.1356 4.892151 4.664390 
1 1 1  -21   17   32 o   33.332   2.5070   11.795   1.0660   12.094   1.7172   11.305   2.8109   34.321   2.5017   32.343   4.3454 1.977940 5.014092 
1 1 1  -21   17   33 o   44.960   2.0059   20.952   1.1585   20.819   1.8555   21.172   3.0843   45.171   2.0539   44.749   3.4462 0.4210892 4.011791 
1 1 1  -21   17   34 o   13.102   3.6718  -0.0392   1.0085  -2.3962   1.5268   4.5466   2.9706   7.0392   3.4214   19.165   6.4978 -12.12593 7.343518 
1 1 1  -21   17   35 o   20.162   3.9247   4.5911   1.0014   3.6741   1.4561   6.6109   3.2072   17.955   4.1372   22.369   6.6706 -4.414627 7.849429 
1 1 1  -21   17   36 o   9.5741   3.0536  -0.4604   0.8719  -1.0383   1.6282   0.2058   1.8770   8.4927   3.9522   10.656   4.6559 -2.162824 6.107122 
1 1 1  -21   17   37 o   31.102   2.6997   9.5880   1.0273   6.9181   1.4838   15.597   3.3393   25.494   2.9100   36.710   4.5482 -11.21585 5.399455 
1 1 1  -21   17   38 o   20.057   3.7725   5.3265   1.2274   6.8905   1.9016   2.4791   3.4621   24.797   3.8343   15.317   6.4981 9.479062 7.545027 
1 1 1  -21   18    1 o  137.704   1.6467  190.013   3.2017  184.900   6.5495  194.903   6.2638  135.884   2.4100  139.524   2.2447 -3.639771 3.293417 
1 1 1  -21   18    2 o   33.454   1.7962   11.259   0.8437   12.119   1.6282   10.334   1.7510   34.790   2.3400   32.119   2.7259 2.671234 3.592496 
1 1 1  -21   18    3 o   44.196   1.3851   19.543   0.8645   19.802   1.7910   19.301   1.6712   44.478   2.0133   43.914   1.9028 0.5637054 2.770184 
1 1 1  -21   18    4 o  121.226   1.4057  146.572   2.4021  160.493   5.1241  134.286   4.5220  126.624   2.0234  115.829   1.9520 10.79482 2.811458 
1 1 1  -21   18    5 o   63.143   1.1876   39.846   1.0559   38.959   1.9907   40.848   2.2487   62.398   1.5951   63.888   1.7599 -1.490704 2.375203 
1 1 1  -21   18    6 o   80.067   1.8197   61.818   1.7385   71.608   5.4497   57.231   2.5528   84.510   3.2243   75.624   1.6878 8.886047 3.639363 
1 1 1  -21   18    7 o  144.957   2.2529  211.131   3.7408  209.489   11.827  211.891   5.4712  144.417   4.0948  145.497   1.8802 -1.079865 4.505841 
1 1 1  -21   18    8 o   44.124   1.6498   19.858   0.9091   18.242   2.4730   20.797   1.4377   42.660   2.8984   45.588   1.5768 -2.928104 3.299582 
1 1 1  -21   18    9 o  215.141   2.6088   0.0000   0.0000  ?   ?   463.780   11.225  ?   ?   215.141   2.6088      ?      ? 
1 1 1  -21   18   10 f   62.326   2.3742   32.909   1.3998   52.657   6.4082   27.390   1.7910   72.342   4.4291   52.311   1.7118 20.03051 4.748412 
1 1 1  -21   18   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   18   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   18   13 o   54.147   1.2442   29.402   0.9472   28.692   2.0029   30.038   1.7971   53.521   1.8712   54.772   1.6405 -1.250961 2.488494 
1 1 1  -21   18   14 o   34.743   1.5444   12.064   0.7405   12.383   1.7111   11.821   1.3056   35.137   2.4349   34.350   1.9004 0.7865944 3.088764 
1 1 1  -21   18   15 o  127.823   1.6617  163.295   2.9925  176.643   6.4143  151.622   5.6095  132.690   2.4170  122.955   2.2811 9.734436 3.323479 
1 1 1  -21   18   16 o  151.544   1.7672  230.323   3.7802  238.568   7.9135  222.781   7.2376  154.121   2.5673  148.968   2.4293 5.152802 3.534442 
1 1 1  -21   18   17 o   16.760   3.2819   2.8403   0.7633   3.5051   1.9907   2.4269   1.2380   18.303   5.1957   15.216   4.0109 3.086773 6.563709 
1 1 1  -21   18   18 o   28.912   2.1596   8.2780   0.8377   9.1976   2.1258   7.6800   1.3824   30.180   3.5219   27.645   2.5003 2.535215 4.319216 
1 1 1  -21   18   19 o   60.278   1.4618   36.395   1.2283   37.257   2.7433   35.697   2.2241   60.902   2.2522   59.655   1.8642 1.247005 2.923639 
1 1 1  -21   18   20 f   38.753   1.6170   15.131   0.8822   15.898   1.7080   14.312   1.8248   39.782   2.1467   37.724   2.4186 2.058277 3.233907 
1 1 1  -21   18   21 o  131.265   1.9060  173.697   3.5379  174.324   7.1332  173.079   7.0195  131.493   2.7124  131.036   2.6785 0.4568176 3.811968 
1 1 1  -21   18   22 o  118.487   1.6759  141.197   2.8062  146.488   5.7815  136.206   5.4528  120.634   2.3963  116.340   2.3435 4.293976 3.351736 
1 1 1  -21   18   23 o   67.684   1.5537   46.164   1.4810   44.949   3.0966   47.278   2.8385   66.805   2.3176   68.563   2.0700 -1.757904 3.107443 
1 1 1  -21   18   24 o   48.711   1.7459   23.790   1.1817   25.350   2.7003   22.576   2.1012   50.080   2.6960   47.342   2.2192 2.738125 3.491870 
1 1 1  -21   18   25 o   53.303   1.4719   28.696   1.1055   26.714   2.2548   30.603   2.1688   51.471   2.1904   55.135   1.9668 -3.663700 2.943865 
1 1 1  -21   18   26 o   60.959   1.7316   36.906   1.4391   42.237   3.5420   33.257   2.4238   64.505   2.7455   57.414   2.1108 7.091255 3.463167 
1 1 1  -21   18   27 o   56.688   1.5122   32.509   1.1864   32.222   2.6849   32.735   2.1258   56.392   2.3806   56.983   1.8653 -0.5912094 3.024326 
1 1 1  -21   18   28 o   43.854   1.8251   19.601   1.1272   19.320   2.3654   19.857   2.1535   43.510   2.7183   44.199   2.4361 -0.6888313 3.650180 
1 1 1  -21   18   29 o   66.024   1.6256   44.301   1.5162   43.460   3.0935   45.109   2.9737   65.379   2.3658   66.670   2.2302 -1.290428 3.251274 
1 1 1  -21   18   30 o   39.979   2.0081   16.386   1.0979   16.641   2.5866   16.199   1.9077   40.094   3.2257   39.864   2.3928 0.2307968 4.016260 
1 1 1  -21   18   31 o   18.570   3.3116   3.8729   0.8685   4.0059   1.8155   3.7509   1.6650   18.839   4.8031   18.301   4.5603 0.5385380 6.623145 
1 1 1  -21   18   32 o   11.337   3.3161  -0.1124   0.9869   1.6558   1.6343  -2.8078   2.4914   13.081   4.7854   9.5935   4.5920 3.487032 6.632245 
1 1 1  -21   18   33 o   20.000   3.8452   4.6942   1.0957   4.6479   1.8831   4.7585   2.6204   20.157   4.7445   19.843   6.0524 0.3138256 7.690395 
1 1 1  -21   18   34 o   52.836   1.9714   29.362   1.3850   30.391   2.3439   27.875   3.3853   54.423   2.1534   51.248   3.3029 3.174911 3.942890 
1 1 1  -21   18   35 o   26.329   2.5099   7.5343   0.8874   7.8551   1.5329   7.0932   2.1074   27.363   2.8011   25.295   4.1655 2.067923 5.019731 
1 1 1  -21   18   36 o   41.057   2.3403   17.894   1.2843   16.816   2.1258   19.538   3.2440   40.036   2.6549   42.078   3.8548 -2.041290 4.680574 
1 1 1  -21   18   37 o   22.451   3.7982   6.4641   1.0977   6.8813   1.6374   5.6156   3.3300   25.207   3.2479   19.696   6.8671 5.510836 7.596428 
1 1 1  -21   18   38 o   20.653   4.1433   5.5755   1.3196   9.0347   3.0720   2.9706   2.3132   25.942   6.0301   15.364   5.6840 10.57830 8.286681 
1 1 1  -21   19    1 o   36.114   1.5712   12.930   0.7938   15.999   1.7633   10.417   1.4438   39.973   2.2056   32.254   2.2382 7.718761 3.142368 
1 1 1  -21   19    2 o  129.225   1.5467  166.428   2.8145  147.465   5.2685  188.178   6.0426  121.360   2.1706  137.091   2.2039 -15.73054 3.093308 
1 1 1  -21   19    3 o  115.596   1.5066  133.570   2.4592  126.612   4.7155  141.152   5.1395  112.457   2.0966  118.734   2.1643 -6.277168 3.013256 
1 1 1  -21   19    4 o  122.826   1.5541  151.118   2.6979  146.233   5.4221  155.956   5.3699  120.846   2.2434  124.805   2.1513 -3.959526 3.108185 
1 1 1  -21   19    5 o  131.311   1.5586  172.757   2.8915  163.636   5.7723  181.911   5.7938  127.832   2.2578  134.790   2.1492 -6.958160 3.117136 
1 1 1  -21   19    6 o  187.121   2.5247  346.702   5.6298  365.605   17.179  337.487   8.3743  190.667   4.5049  183.574   2.2809 7.092712 5.049387 
1 1 1  -21   19    7 o   45.537   2.4303   20.500   1.3250   21.753   4.0243   19.885   1.9753   46.514   4.3259   44.561   2.2164 1.952877 4.860679 
1 1 1  -21   19    8 o  111.429   2.0305   0.0000   0.0000  ?   ?   124.321   4.5251  ?   ?   111.429   2.0305      ?      ? 
1 1 1  -21   19    9 o  162.967   2.6056  256.732   5.0095  296.890   15.941  238.329   7.3052  171.698   4.6421  154.237   2.3682 17.46097 5.211229 
1 1 1  -21   19   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   19   11 o   90.621   2.1198   81.952   2.6823   77.368   4.8353   87.663   6.0242   87.819   2.7530   93.423   3.2241 -5.604607 4.239589 
1 1 1  -21   19   12 o   53.156   1.2760   28.232   0.9249   28.732   2.2026   27.869   1.5944   53.549   2.0566   52.763   1.5109 0.7864342 2.551954 
1 1 1  -21   19   13 o   94.599   1.4796   89.098   1.9241   93.979   4.5343   85.500   3.3423   96.808   2.3419   92.389   1.8088 4.418488 2.959105 
1 1 1  -21   19   14 o   63.044   1.4664   38.481   1.2322   46.980   3.2502   33.291   1.9845   68.436   2.3746   57.652   1.7211 10.78422 2.932760 
1 1 1  -21   19   15 o   81.696   1.3759   65.952   1.5576   75.332   3.6526   58.979   2.7156   86.671   2.1072   76.721   1.7698 9.949585 2.751805 
1 1 1  -21   19   16 o   31.017   1.7457   9.4776   0.7448   11.071   1.7971   8.3497   1.2718   33.188   2.7075   28.846   2.2045 4.341440 3.491472 
1 1 1  -21   19   17 o   87.005   1.4667   76.034   1.7956   74.355   3.7816   77.553   3.4191   86.071   2.1968   87.938   1.9441 -1.866310 2.933480 
1 1 1  -21   19   18 o   51.093   1.4872   26.286   1.0444   25.596   2.3992   26.819   1.8493   50.470   2.3769   51.716   1.7880 -1.245598 2.974305 
1 1 1  -21   19   19 o  100.288   1.4820  100.966   2.1013  102.909   4.2824   99.093   4.1257  101.231   2.1151   99.345   2.0765 1.886810 2.964028 
1 1 1  -21   19   20 o  101.023   1.7062  102.660   2.4182  103.044   5.2224  102.328   4.5035  101.154   2.5814  100.891   2.2319 0.2625504 3.412472 
1 1 1  -21   19   21 o   25.498   2.6041   6.7988   0.8702   6.0457   2.0183   7.3697   1.5299   23.972   4.3719   27.024   2.8306 -3.052320 5.208198 
1 1 1  -21   19   22 o   11.452   3.2320   0.6997   0.7184   1.2780   2.0091   0.3779   1.1182   13.516   5.2230   9.3886   3.8083 4.127611 6.463975 
1 1 1  -21   19   23 o   59.977   1.6175   35.907   1.3436   39.079   3.1212   33.509   2.3593   62.237   2.5075   57.717   2.0438 4.520126 3.234905 
1 1 1  -21   19   24 o   20.088   2.9260   4.2712   0.8006   3.9168   1.5022   4.6756   1.7142   19.199   4.0396   20.977   4.2341 -1.778618 5.852014 
1 1 1  -21   19   25 o   56.089   1.6369   31.310   1.2814   38.538   2.9215   25.663   2.2825   61.758   2.3652   50.419   2.2635 11.33911 3.273822 
1 1 1  -21   19   26 o   22.811   3.3345   5.5739   1.0218   6.1870   2.3685   5.1087   1.7971   23.786   5.1251   21.836   4.2672 1.950226 6.669024 
1 1 1  -21   19   27 o   50.146   1.7476   25.520   1.2347   25.335   2.3470   25.725   2.6051   49.991   2.3474   50.301   2.5895 -0.3095474 3.495105 
1 1 1  -21   19   28 o   66.256   1.7480   44.652   1.6341   44.719   3.4007   44.590   3.1457   66.260   2.5662   66.252   2.3741 0.8605957E-02 3.495920 
1 1 1  -21   19   29 o   39.479   2.0318   16.095   1.1180   17.271   2.0982   14.755   2.3931   41.138   2.5502   37.819   3.1638 3.318832 4.063644 
1 1 1  -21   19   30 f   39.456   2.3958   16.130   1.3309   17.553   2.8692   14.899   2.4822   41.022   3.4972   37.890   3.2755 3.132187 4.791635 
1 1 1  -21   19   31 o   26.730   2.8225   7.9022   0.9815   4.6787   1.8893   11.388   2.0429   20.357   4.7270   33.103   3.0856 -12.74626 5.644940 
1 1 1  -21   19   32 o   36.816   1.9716   13.873   1.0104   12.340   1.7848   15.873   2.3286   34.595   2.5796   39.038   2.9824 -4.443047 3.943269 
1 1 1  -21   19   33 o   24.330   3.5655   7.1707   1.1202   8.6262   1.8401   4.9060   2.8631   28.664   3.2098   19.996   6.3678 8.668198 7.131063 
1 1 1  -21   19   34 o   28.120   2.9839   8.1031   1.0506   6.4635   1.5667   11.440   3.1887   24.704   3.1710   31.537   5.0556 -6.833038 5.967782 
1 1 1  -21   19   35 o   40.210   1.9782   17.100   1.1072   18.045   2.0582   15.999   2.3962   41.638   2.4716   38.781   3.0893 2.856735 3.956335 
1 1 1  -21   19   36 o   14.542   3.9233   2.1803   0.9849   1.6067   1.4623   3.3638   3.0167   12.423   4.5283   16.661   6.4080 -4.237823 7.846527 
1 1 1  -21   19   37 o   45.947   1.9074   21.622   1.1723   18.638   1.9016   26.419   3.0566   42.332   2.2460   49.563   3.0836 -7.230564 3.814871 
1 1 1  -21   19   38 o   38.434   3.4583   17.900   1.8662   16.156   3.4222   19.993   4.1042   36.703   4.6620   40.165   5.1092 -3.461128 6.916502 
1 1 1  -21   20    1 o  120.482   1.6081  145.300   2.7387  139.837   5.3514  151.026   5.6095  118.165   2.2644  122.799   2.2840 -4.634567 3.216226 
1 1 1  -21   20    2 o  123.303   1.5702  152.257   2.7376  151.972   5.5327  152.537   5.4190  123.187   2.2456  123.420   2.1954 -0.2328568 3.140456 
1 1 1  -21   20    3 f   70.705   1.4210   50.608   1.3935   38.391   2.7402   63.249   2.8355   61.916   2.2128   79.493   1.7835 -17.57649 2.842080 
1 1 1  -21   20    4 o   72.869   1.3106   53.055   1.3425   44.535   2.5498   62.531   2.8355   66.699   1.9114   79.039   1.7937 -12.34032 2.621228 
1 1 1  -21   20    5 o   46.163   2.2958   0.0000   0.0000  ?   ?    21.344   2.1197  ?   ?    46.163   2.2958      ?      ? 
1 1 1  -21   20    6 f   80.935   2.1277   61.637   1.7126   74.665   6.8598   57.302   2.2825   86.198   3.9791   75.671   1.5082 10.52647 4.255308 
1 1 1  -21   20    7 o  119.839   2.1211  140.456   2.8885  153.735   9.5170  134.670   4.1472  123.692   3.8471  115.987   1.7878 7.704590 4.242199 
1 1 1  -21   20    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   20    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   20   10 o  186.903   2.5884  343.389   5.5182  373.278   18.039  330.215   7.9503  192.279   4.6908  181.527   2.1898 10.75159 5.176755 
1 1 1  -21   20   11 o  135.427   2.1536  185.423   3.3889  180.818   10.445  187.635   5.0166  133.984   3.8978  136.870   1.8326 -2.886627 4.307113 
1 1 1  -21   20   12 f  111.286   1.6421  121.406   2.4965  143.186   6.1563  106.549   4.1994  119.458   2.5768  103.114   2.0363 16.34456 3.284231 
1 1 1  -21   20   13 o   50.220   1.2974   24.848   0.8896   28.038   2.1750   22.641   1.5053   52.890   2.0561   47.549   1.5829 5.340179 2.594835 
1 1 1  -21   20   14 o   55.796   1.2658   30.258   0.9489   36.468   2.4515   26.336   1.5483   60.310   2.0324   51.282   1.5096 9.028042 2.531674 
1 1 1  -21   20   15 o   43.408   1.4097   18.535   0.8417   21.651   2.0306   16.328   1.4377   46.453   2.1856   40.362   1.7810 6.090576 2.819381 
1 1 1  -21   20   16 o   88.384   1.4666   78.327   1.8224   79.006   3.8984   77.731   3.4222   88.726   2.1969   88.042   1.9435 0.6846085 2.933155 
1 1 1  -21   20   17 o   77.370   1.4270   59.871   1.5497   62.770   3.3823   57.419   2.8600   79.077   2.1386   75.663   1.8900 3.414421 2.854059 
1 1 1  -21   20   18 o   37.725   1.6876   14.428   0.8747   13.379   1.9753   15.262   1.5698   36.455   2.7092   38.994   2.0129 -2.539341 3.375130 
1 1 1  -21   20   19 o  130.207   1.7828  169.997   3.2623  180.468   7.0902  161.074   6.0426  133.864   2.6483  126.550   2.3874 7.313545 3.565555 
1 1 1  -21   20   20 o   32.084   1.9557   10.304   0.8672   11.019   2.0183   9.7659   1.5206   33.021   3.0561   31.146   2.4412 1.875731 3.911364 
1 1 1  -21   20   21 o   69.575   1.4258   48.617   1.4003   49.170   2.9123   48.104   2.6972   69.946   2.0818   69.205   1.9487 0.7408905 2.851556 
1 1 1  -21   20   22 o   43.456   1.7616   19.027   1.0637   19.175   2.3900   18.908   1.9169   43.570   2.7427   43.341   2.2114 0.2286949 3.523216 
1 1 1  -21   20   23 o   46.090   1.6331   21.327   1.0600   23.089   2.2794   19.796   1.9814   47.850   2.3818   44.329   2.2349 3.521542 3.266189 
1 1 1  -21   20   24 o   30.838   2.1920   9.6722   0.9442   9.6154   2.0705   9.7198   1.7357   30.708   3.3713   30.967   2.8025 -0.2587414 4.384007 
1 1 1  -21   20   25 o   9.9813   3.0521  -0.1365   0.7906  -0.4516   1.4930   0.2181   1.6804   9.1797   4.0712   10.783   4.5483 -1.603168 6.104236 
1 1 1  -21   20   26 o   50.012   1.6897   25.343   1.1950   25.246   2.4054   25.439   2.3747   49.911   2.4097   50.113   2.3693 -0.2019844 3.379359 
1 1 1  -21   20   27 o   13.484   3.1662   1.2678   0.8667  -1.0445   1.8186   3.3731   1.6558   9.4294   4.3029   17.538   4.6458 -8.108434 6.332325 
1 1 1  -21   20   28 o   11.549   3.2463   0.5720   0.8363   1.7787   1.7664  -0.5130   1.5882   13.768   4.9811   9.3310   4.1645 4.436771 6.492603 
1 1 1  -21   20   29 o   9.1301   2.9667  -1.0873   0.8753  -0.8049   1.7787  -1.3609   1.7234   9.5235   4.3214   8.7366   4.0659 0.7868509 5.933448 
1 1 1  -21   20   30 o   53.802   1.8799   29.712   1.4290   27.863   2.8201   31.611   2.8969   52.080   2.7075   55.525   2.6086 -3.445004 3.759714 
1 1 1  -21   20   31 f   17.913   4.0768   3.5688   1.2252   1.9845   2.3255   5.3330   2.5897   14.653   5.6286   21.173   5.8991 -6.519348 8.153584 
1 1 1  -21   20   32 o   24.843   2.7505   6.9733   0.8553   8.1408   1.4746   5.3606   2.0367   28.069   2.6266   21.617   4.8333 6.452276 5.500950 
1 1 1  -21   20   33 o   46.251   2.0532   22.688   1.1924   23.725   1.9046   20.951   3.1887   48.216   1.9751   44.286   3.6001 3.929527 4.106355 
1 1 1  -21   20   34 o   17.630   3.8921   3.6551   1.0065   3.4038   1.5514   4.1195   2.8662   17.123   4.4790   18.138   6.3664 -1.015072 7.784115 
1 1 1  -21   20   35 o   22.601   3.2123   5.9873   0.9880   5.7385   1.8770   6.2638   2.0859   22.210   4.3816   22.991   4.6986 -0.7813892 6.424601 
1 1 1  -21   20   36 o   15.106   4.1967   2.5025   1.2154   1.9569   1.9200   3.4437   3.3116   13.533   5.1386   16.679   6.6367 -3.146536 8.393483 
1 1 1  -21   20   37 o   57.121   1.9963   34.687   1.5913   34.228   2.9061   35.242   3.5174   57.025   2.5481   57.217   3.0738 -0.1915627 3.992615 
1 1 1  -21   21    1 o  245.151   2.4516  602.890   8.4935  578.565   16.497  628.706   17.507  240.066   3.4358  250.235   3.4982 -10.16873 4.903294 
1 1 1  -21   21    2 o  100.809   1.5926  102.159   2.2587   90.627   4.5343  113.605   4.5005   95.110   2.3837  106.508   2.1127 -11.39829 3.185228 
1 1 1  -21   21    3 o  203.654   2.1731  416.224   6.2537  395.040   12.460  437.569   12.555  198.436   3.1396  208.872   3.0055 -10.43661 4.346244 
1 1 1  -21   21    4 o  141.180   1.7248  199.803   3.4414  191.929   6.8936  207.652   6.8721  138.395   2.4905  143.964   2.3867 -5.569138 3.449528 
1 1 1  -21   21    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   21    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   21    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   21    8 o   90.619   3.3087   0.0000   0.0000  ?   ?    82.502   5.9965  ?   ?    90.619   3.3087      ?      ? 
1 1 1  -21   21    9 o  119.640   1.9767  134.774   2.6101  166.951   9.2621  122.149   3.6342  128.827   3.5948  110.452   1.6451 18.37470 3.953338 
1 1 1  -21   21   10 o   99.334   1.7800   98.790   2.1077   99.545   6.3375   98.415   3.1580   99.525   3.1839   99.143   1.5927 0.3829651 3.560004 
1 1 1  -21   21   11 o   23.109   2.5609   4.5522   0.7032   9.6983   2.3962   2.4146   0.9953   31.023   3.8620   15.196   3.3643 15.82650 5.121823 
1 1 1  -21   21   12 o  121.113   1.5959  145.326   2.6738  161.916   6.2730  133.002   4.6602  127.031   2.4691  115.195   2.0227 11.83530 3.191854 
1 1 1  -21   21   13 o  117.479   1.6783  138.525   2.7869  132.474   5.5327  144.667   5.6156  114.887   2.4079  120.070   2.3385 -5.183128 3.356534 
1 1 1  -21   21   14 o   53.335   1.2599   29.014   0.9261   23.501   1.9507   33.998   1.7633   48.409   2.0148   58.261   1.5133 -9.852142 2.519858 
1 1 1  -21   21   15 o  111.634   1.5236  124.962   2.4025  128.072   4.9766  122.060   4.6449  112.967   2.2027  110.301   2.1055 2.666382 3.047150 
1 1 1  -21   21   16 o   39.552   1.6507   15.695   0.8471   15.790   2.2272   15.636   1.3670   39.609   2.8115   39.495   1.7307 0.1144562 3.301443 
1 1 1  -21   21   17 o   82.524   1.4797   68.532   1.7138   65.934   3.6372   70.846   3.2410   81.018   2.2447   84.031   1.9284 -3.013115 2.959338 
1 1 1  -21   21   18 o  155.762   1.8514  244.255   4.0779  243.100   8.2022  245.397   8.1101  155.388   2.6393  156.137   2.5971 -0.7494202 3.702801 
1 1 1  -21   21   19 o   23.562   2.7497   6.1659   0.6668   4.7770   2.1750   6.7799   0.9615   21.134   5.1790   25.989   1.8499 -4.854979 5.499487 
1 1 1  -21   21   20 o   63.288   1.4907   40.488   1.2874   38.726   2.9952   41.816   2.2579   62.023   2.4146   64.552   1.7489 -2.529057 2.981409 
1 1 1  -21   21   21 o   73.579   1.4704   53.682   1.4996   61.157   3.5113   48.111   2.6173   77.953   2.2522   69.205   1.8910 8.747925 2.940782 
1 1 1  -21   21   22 o   17.989   3.1190   3.4578   0.7903   3.0075   1.5759   3.9107   1.5852   16.812   4.5684   19.167   4.2476 -2.354969 6.237993 
1 1 1  -21   21   23 f   49.863   1.5997   25.104   1.1241   27.946   2.2794   22.340   2.2180   52.668   2.1640   47.057   2.3567 5.610821 3.199480 
1 1 1  -21   21   24 o   41.484   1.8605   17.396   1.0870   18.116   2.3194   16.761   2.0459   42.267   2.7437   40.701   2.5134 1.565784 3.720913 
1 1 1  -21   21   25 o   30.244   2.5798   9.3883   1.0818   9.6154   2.4576   9.2098   1.9323   30.476   4.0321   30.012   3.2192 0.4635696 5.159513 
1 1 1  -21   21   26 o   15.095   3.3690   2.2518   0.8786   3.5543   1.6712   0.8079   1.8524   18.046   4.6125   12.145   4.9118 5.900836 6.738002 
1 1 1  -21   21   27 o   12.131   3.4577   0.8648   0.9082   0.9370   1.6835   0.7803   1.9722   11.939   4.7377   12.324   5.0376 -0.3846760 6.915414 
1 1 1  -21   21   28 o   35.925   2.1936   13.206   1.1042   12.214   2.0091   14.417   2.4515   34.498   2.9119   37.351   3.2816 -2.852722 4.387261 
1 1 1  -21   21   29 o   28.437   3.1077   9.0876   1.1385   5.0381   2.2333   13.299   2.3224   21.053   5.3032   35.822   3.2416 -14.76991 6.215416 
1 1 1  -21   21   30 f   41.380   1.8884   17.616   1.0760   17.553   2.4730   17.664   1.9046   41.163   3.0038   41.596   2.2894 -0.4331665 3.776853 
1 1 1  -21   21   31 o   32.554   2.2334   11.141   1.0169   12.251   1.9599   9.9441   2.1135   34.380   2.8504   30.728   3.4391 3.651447 4.466807 
1 1 1  -21   21   32 o   31.528   3.0525   11.052   1.1148   11.452   1.7203   10.316   3.1672   33.321   2.5815   29.735   5.5324 3.585646 6.105008 
1 1 1  -21   21   33 f   10.316   3.2479  -0.4637   0.9484   0.5345   1.4653  -2.2948   2.6880   10.356   4.3006   10.276   4.8683 0.7997227E-01 6.495830 
1 1 1  -21   21   34 o   21.720   3.6689   5.7051   1.0506   6.0549   1.6282   5.0688   2.9614   23.746   3.4283   19.695   6.4877 4.051062 7.337802 
1 1 1  -21   21   35 o   9.5558   3.0482  -0.6720   0.9022   0.3287   1.5759  -2.0122   2.1105   10.153   4.3480   8.9585   4.2732 1.194611 6.096377 
1 1 1  -21   21   36 f   24.209   3.3275   6.7065   1.0437   5.6709   1.6742   8.4203   2.7709   22.628   3.6995   25.789   5.5320 -3.160870 6.654996 
1 1 1  -21   21   37 o   42.926   2.5183   19.953   1.4961   25.522   3.5604   15.916   2.5805   47.775   3.7263   38.077   3.3885 9.697304 5.036574 
1 1 1  -21   22    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   22    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   22    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   22    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   22    5 o   95.519   1.5083   0.0000   0.0000  ?   ?    91.327   2.8815  ?   ?    95.519   1.5083      ?      ? 
1 1 1  -21   22    6 o   88.297   1.8662   78.928   1.7437   76.517   6.0580   79.903   2.4484   87.242   3.4719   89.351   1.3701 -2.108978 3.732483 
1 1 1  -21   22    7 o   27.689   2.4576   6.8212   0.7104   9.9318   2.8232   5.7754   0.9492   31.368   4.5001   24.010   1.9768 7.357746 4.915100 
1 1 1  -21   22    8 o   25.203   3.1107   5.8344   0.6672   7.9718   3.1734   5.2654   0.8448   27.479   5.9424   22.928   1.8423 4.551636 6.221426 
1 1 1  -21   22    9 o  133.891   2.2187  167.934   3.0789  209.142   11.827  153.431   4.1626  144.004   4.1065  123.779   1.6815 20.22538 4.437454 
1 1 1  -21   22   10 o   90.179   1.9275   78.908   1.8263   88.096   6.6847   75.454   2.5129   93.543   3.5731   86.816   1.4473 6.726357 3.855037 
1 1 1  -21   22   11 o   20.494   3.6295   3.3554   0.6281   6.4051   3.5113   2.6911   0.7649   24.610   6.8731   16.379   2.3351 8.230673 7.258920 
1 1 1  -21   22   12 o   72.130   1.3939   52.924   1.3737   46.734   3.0904   57.876   2.4730   68.249   2.2641   76.011   1.6267 -7.762131 2.787862 
1 1 1  -21   22   13 o   29.011   1.5281   8.2229   0.5993   9.7659   1.5206   7.2192   0.9892   31.185   2.4381   26.836   1.8430 4.348694 3.056278 
1 1 1  -21   22   14 f   66.962   1.3309   45.600   1.2350   37.214   2.5590   53.422   2.3869   60.905   2.1008   73.019   1.6345 -12.11400 2.661740 
1 1 1  -21   22   15 o   97.615   1.4902   93.374   1.9663  108.991   4.9705   83.153   3.2532  104.160   2.3860   91.071   1.7861 13.08878 2.980463 
1 1 1  -21   22   16 o  115.143   1.6743  133.624   2.6719  129.810   5.9812  136.704   4.8292  113.587   2.6329  116.700   2.0691 -3.113106 3.348590 
1 1 1  -21   22   17 o   63.934   1.4203   41.244   1.2713   38.111   2.6849   44.062   2.4146   61.594   2.1795   66.274   1.8217 -4.679447 2.840577 
1 1 1  -21   22   18 o   25.043   2.7176   7.0878   0.7828   4.6234   2.0521   8.6077   1.2657   20.820   4.9865   29.266   2.1624 -8.445993 5.435153 
1 1 1  -21   22   19 o   23.524   2.7383   5.5479   0.8128   6.4758   2.2241   5.0135   1.2810   24.763   4.6619   22.286   2.8741 2.476902 5.476612 
1 1 1  -21   22   20 o   72.581   1.5770   53.008   1.5884   52.875   3.5727   53.115   2.8600   72.451   2.4656   72.711   1.9667 -0.2600174 3.153923 
1 1 1  -21   22   21 o   10.875   3.1988   0.2542   0.7200   1.3240   2.1074  -0.3011   1.0936   13.775   5.3438   7.9756   3.5174 5.799221 6.397547 
1 1 1  -21   22   22 o   39.732   1.5952   16.100   0.8692   14.460   1.9476   17.421   1.5698   37.838   2.5737   41.627   1.8855 -3.789757 3.190471 
1 1 1  -21   22   23 o   28.070   2.1181   7.9980   0.8402   7.7015   1.6312   8.3128   1.7326   27.539   2.9617   28.601   3.0289 -1.062117 4.236228 
1 1 1  -21   22   24 o   56.799   1.5796   32.536   1.2471   33.021   2.8047   32.148   2.2456   57.121   2.4551   56.477   1.9881 0.6439018 3.159100 
1 1 1  -21   22   25 o   63.075   1.6479   40.277   1.4696   41.638   2.9829   38.956   2.8969   64.127   2.3258   62.024   2.3353 2.102695 3.295898 
1 1 1  -21   22   26 o   29.459   2.5177   8.9855   1.0457   9.9656   2.1289   8.0394   2.0552   31.076   3.4253   27.842   3.6907 3.233553 5.035324 
1 1 1  -21   22   27 o   29.833   2.8756   9.2868   1.1860   9.6584   2.7279   9.0010   2.0982   30.199   4.5166   29.466   3.5603 0.7332325 5.751128 
1 1 1  -21   22   28 o   20.207   3.0868   4.6336   0.8479   3.0996   2.0122   5.7508   1.4653   16.802   5.3370   23.612   3.1030 -6.809383 6.173539 
1 1 1  -21   22   29 o   24.143   3.2270   6.3638   1.0749   7.8029   2.2610   5.0596   2.0490   27.085   4.1739   21.201   4.9226 5.883923 6.453949 
1 1 1  -21   22   30 o   36.987   2.2368   14.446   1.1234   9.3696   2.1320   20.100   2.3747   29.813   3.5756   44.162   2.6886 -14.34904 4.473658 
1 1 1  -21   22   31 o   39.219   1.9270   15.848   1.0630   17.415   2.3101   14.512   1.9692   40.958   2.8201   37.480   2.6269 3.478146 3.854076 
1 1 1  -21   22   32 o   19.361   3.9642   4.1791   1.2621   1.4346   2.2764   7.5940   2.8324   13.549   5.4592   25.173   5.7495 -11.62426 7.928466 
1 1 1  -21   22   33 o   59.251   1.7187   36.180   1.4219   34.612   2.5743   38.114   3.1764   57.990   2.2196   60.512   2.6246 -2.521729 3.437356 
1 1 1  -21   22   34 o   31.404   2.9179   10.366   1.1256   8.8412   1.6742   13.495   3.4345   28.919   2.8947   33.889   5.0673 -4.969238 5.835808 
1 1 1  -21   22   35 o   12.639   3.4256   1.5400   0.8469   1.6835   1.4346   1.3332   2.0675   12.565   4.4946   12.713   5.1708 -0.1479616 6.851140 
1 1 1  -21   22   36 o   10.763   3.4364   0.1795   0.8602  -0.0369   1.2073   0.7158   2.9921   8.4643   3.7159   13.061   5.7817 -4.597121 6.872890 
1 1 1  -21   22   37 o   23.739   3.9966   7.4088   1.3118   8.4142   2.9215   6.5894   2.3808   24.922   5.9375   22.555   5.3514 2.367123 7.993167 
1 1 1  -21   23    1 o  121.911   1.4591  148.741   2.5116  154.580   5.2408  143.367   4.8230  124.200   2.1098  119.621   2.0160 4.578445 2.918133 
1 1 1  -21   23    2 o  136.318   1.6272  186.411   3.1341  193.806   6.2269  178.916   6.3099  139.051   2.2391  133.585   2.3617 5.465927 3.254434 
1 1 1  -21   23    3 o   98.281   1.3762   96.923   1.9073   92.458   3.9137  101.167   3.7202   96.061   2.0371  100.501   1.8508 -4.439545 2.752326 
1 1 1  -21   23    4 o   51.204   1.6404   25.778   0.8525   27.408   3.2072   25.187   1.1612   52.236   3.0699   50.171   1.1573 2.065159 3.280756 
1 1 1  -21   23    5 o   61.859   1.7721   37.326   1.1270   40.775   4.2086   36.065   1.5391   63.687   3.3042   60.030   1.2819 3.656448 3.544117 
1 1 1  -21   23    6 o   60.725   1.8759   37.298   1.4210   35.973   3.9352   38.047   2.2241   59.817   3.2894   61.632   1.8044 -1.814919 3.751752 
1 1 1  -21   23    7 o   77.574   1.9858   58.134   1.5636   65.550   5.9843   55.511   2.1166   80.681   3.7086   74.467   1.4212 6.213387 3.971575 
1 1 1  -21   23    8 o  106.966   2.2535  114.805   2.5274  115.547   8.9794  114.515   3.5174  106.996   4.1961  106.935   1.6447 0.6124878E-01 4.506938 
1 1 1  -21   23    9 o   85.452   1.8257   70.847   1.7751   79.976   5.8921   66.911   2.5405   89.159   3.3043   81.744   1.5540 7.414528 3.651433 
1 1 1  -21   23   10 o   75.223   1.9948   53.055   1.3981   64.693   6.0457   49.554   1.8186   80.086   3.7745   70.359   1.2924 9.726822 3.989626 
1 1 1  -21   23   11 o  117.963   2.2286  139.517   3.1289  141.785   9.4464  138.393   4.6787  118.442   3.9878  117.484   1.9912 0.9574814 4.457266 
1 1 1  -21   23   12 o   90.965   1.4125   81.525   1.7477   92.163   4.3162   74.287   2.9368   95.829   2.2520   86.101   1.7055 9.727943 2.824917 
1 1 1  -21   23   13 o   84.703   1.3446   71.915   1.5723   72.124   3.6035   71.753   2.7894   84.784   2.1251   84.622   1.6481 0.1625290 2.689292 
1 1 1  -21   23   14 o   60.670   1.5368   0.0000   0.0000  ?   ?    36.879   1.8647  ?   ?    60.670   1.5368      ?      ? 
1 1 1  -21   23   15 o  111.727   1.5407  125.674   2.4140  120.803   5.1425  129.982   4.5496  109.645   2.3451  113.809   1.9988 -4.164543 3.081329 
1 1 1  -21   23   16 o   87.823   1.4866   76.173   1.7505   84.336   4.4452   70.871   2.8877   91.579   2.4270   84.067   1.7175 7.511436 2.973202 
1 1 1  -21   23   17 o   32.762   2.1549   11.044   0.8678   10.147   2.4146   11.548   1.3548   31.613   3.8190   33.911   1.9975 -2.297880 4.309838 
1 1 1  -21   23   18 o   30.707   2.0560   9.4530   0.7933   9.7628   2.2180   9.2805   1.2349   31.021   3.5750   30.393   2.0317 0.6280556 4.111968 
1 1 1  -21   23   19 o   53.206   1.4634   27.906   1.0805   34.004   2.5405   23.393   1.8801   58.151   2.1844   48.260   1.9479 9.891354 2.926748 
1 1 1  -21   23   20 o   39.556   1.7415   15.512   0.9368   17.427   2.3101   14.205   1.5759   41.532   2.7811   37.579   2.0968 3.953014 3.483011 
1 1 1  -21   23   21 o   69.977   1.6022   48.992   1.5697   53.606   3.5021   45.244   2.8447   72.910   2.4017   67.044   2.1215 5.865898 3.204483 
1 1 1  -21   23   22 o   58.115   1.5320   33.641   1.2437   38.809   2.8262   29.580   2.2211   62.031   2.2781   54.200   2.0490 7.830902 3.063973 
1 1 1  -21   23   23 o   87.261   1.5949   76.647   1.9581   80.886   4.2209   72.978   3.6526   89.465   2.3590   85.056   2.1472 4.409203 3.189846 
1 1 1  -21   23   24 o   61.094   1.5707   37.544   1.3475   40.544   2.9522   35.024   2.4791   63.295   2.3321   58.893   2.1047 4.401657 3.141439 
1 1 1  -21   23   25 o   25.683   2.5266   6.8259   0.9113   5.7999   1.7910   7.8889   1.8555   23.664   3.7841   27.702   3.3490 -4.038204 5.053234 
1 1 1  -21   23   26 f   15.163   3.8307   2.2291   1.0335   2.6081   2.2641   1.9108   1.9016   16.069   5.6565   14.257   5.1672 1.812083 7.661303 
1 1 1  -21   23   27 o   44.755   1.8177   20.441   1.1495   19.215   2.2671   21.701   2.3316   43.379   2.6131   46.130   2.5272 -2.750870 3.635313 
1 1 1  -21   23   28 o   25.336   3.2816   7.0831   1.1329   5.0166   2.2118   9.2529   2.3224   21.025   5.2663   29.647   3.9169 -8.621475 6.563219 
1 1 1  -21   23   29 o   17.032   3.2583   2.7955   0.9541   0.0461   1.7111   6.2607   2.1565   10.389   4.4914   23.676   4.7215 -13.28726 6.516576 
1 1 1  -21   23   30 o   26.504   3.4144   8.1520   1.1991   10.454   2.2518   5.5296   2.5651   31.454   3.5795   21.555   5.8156 9.899445 6.828899 
1 1 1  -21   23   31 o   23.958   3.5223   6.9351   1.1112   8.5801   1.8678   4.5189   2.7433   28.576   3.2681   19.339   6.2407 9.236309 7.044626 
1 1 1  -21   23   32 o   28.665   2.4838   8.7299   0.9936   8.2790   1.7940   9.2897   2.2272   27.993   3.2045   29.338   3.7958 -1.344791 4.967543 
1 1 1  -21   23   33 f   17.272   3.9668   3.4421   1.0743   2.2364   1.7787   5.2808   2.7126   14.214   5.0126   20.329   6.1494 -6.115412 7.933577 
1 1 1  -21   23   34 o   33.640   2.7673   12.388   1.2153   11.772   1.9661   13.385   3.1826   33.280   2.9539   33.999   4.6804 -0.7197380 5.534532 
1 1 1  -21   23   35 o   23.817   4.0371   6.9276   1.2876   4.8415   2.0920   10.267   3.3485   19.673   5.2269   27.960   6.1542 -8.287086 8.074296 
1 1 1  -21   23   36 f   40.070   3.3916   19.028   1.8795   14.104   3.5482   24.576   3.9967   33.966   5.2231   46.173   4.3279 -12.20697 6.783189 
1 1 1  -21   24    1 o  105.861   1.5381  112.308   2.3018  107.784   4.5251  116.991   4.6848  103.691   2.1820  108.031   2.1683 -4.339516 3.076108 
1 1 1  -21   24    2 o   89.285   1.3376   79.192   1.6481   85.131   3.8615   74.769   2.8754   92.162   2.0949   86.408   1.6639 5.754707 2.675295 
1 1 1  -21   24    3 o   44.279   1.2303   19.832   0.7597   16.785   1.5636   22.711   1.4776   40.931   1.9101   47.627   1.5513 -6.695332 2.460655 
1 1 1  -21   24    4 o  101.991   2.0842  104.526   2.0823  104.417   8.0087  104.565   2.8140  101.775   3.9345  102.206   1.3766 -0.4314880 4.168386 
1 1 1  -21   24    5 o   13.017   3.1118   1.4625   0.5625   1.9415   1.9753   1.2718   0.7864   14.868   5.2784   11.166   3.2971 3.701634 6.223562 
1 1 1  -21   24    6 o   76.788   1.8317   57.473   1.4213   62.961   5.4221   55.523   1.9261   79.096   3.4275   74.480   1.2931 4.615425 3.663344 
1 1 1  -21   24    7 o   84.900   1.8118   71.355   1.7792   75.135   5.6555   69.621   2.5958   86.418   3.2722   83.382   1.5566 3.036613 3.623568 
1 1 1  -21   24    8 o   70.292   2.0797   47.799   1.4231   53.646   5.7108   45.859   1.8954   72.906   3.9166   67.679   1.4003 5.226791 4.159395 
1 1 1  -21   24    9 o   56.624   1.9063   30.212   1.0656   36.624   4.3039   28.103   1.4162   60.266   3.5707   52.981   1.3365 7.285583 3.812632 
1 1 1  -21   24   10 o   28.159   3.2724   8.3684   0.7432   7.8889   3.3853   8.5033   0.9523   27.185   6.3375   29.133   1.6344 -1.948414 6.544827 
1 1 1  -21   24   11 o   53.869   1.2493   27.066   0.8343   36.434   2.5713   22.567   1.2349   60.262   2.1334   47.476   1.3006 12.78606 2.498603 
1 1 1  -21   24   12 o  129.855   1.7032  170.112   3.0054  164.693   7.0963  174.093   5.2132  127.961   2.7728  131.749   1.9784 -3.788315 3.406300 
1 1 1  -21   24   13 o   47.484   1.4444   22.833   0.8552   21.897   2.3654   23.363   1.3394   46.671   2.5342   48.297   1.3866 -1.625546 2.888726 
1 1 1  -21   24   14 f   29.554   1.7200   8.1058   0.6574   11.990   1.9139   6.0733   1.0015   34.509   2.7730   24.599   2.0356 9.910122 3.439915 
1 1 1  -21   24   15 o   90.527   1.3852   82.203   1.7459   82.717   3.8953   81.786   3.1642   90.751   2.1462   90.304   1.7519 0.4464569 2.770433 
1 1 1  -21   24   16 o   41.630   1.5415   17.248   0.8366   18.149   2.2118   16.699   1.3455   42.452   2.6051   40.807   1.6487 1.645123 3.082944 
1 1 1  -21   24   17 f   45.394   1.5848   21.244   0.9523   18.100   2.2702   23.516   1.6404   42.372   2.6789   48.415   1.6942 -6.042404 3.169631 
1 1 1  -21   24   18 o   28.997   2.0188   8.2233   0.7774   9.8335   2.0552   7.2438   1.2503   31.164   3.2974   26.830   2.3300 4.333241 4.037528 
1 1 1  -21   24   19 o   68.560   1.3804   46.737   1.3226   53.241   2.9952   41.595   2.3685   72.767   2.0581   64.353   1.8402 8.413872 2.760829 
1 1 1  -21   24   20 o   15.336   3.2327   2.4190   0.7262   2.4545   1.8586   2.3962   1.1919   15.634   5.1396   15.037   3.9226 0.5970259 6.465483 
1 1 1  -21   24   21 o   11.716   3.0112   0.3873   0.6545   3.0013   1.9231  -0.9615   0.9923   16.907   5.1906   6.5240   3.0541 10.38312 6.022424 
1 1 1  -21   24   22 o   39.244   1.8221   15.731   0.9793   14.555   2.2272   16.653   1.7480   37.852   2.9420   40.637   2.1507 -2.784473 3.644298 
1 1 1  -21   24   23 o   41.830   1.8124   17.474   1.0566   20.785   2.4330   14.933   1.8678   45.253   2.6883   38.408   2.4315 6.844330 3.624751 
1 1 1  -21   24   24 o   43.286   1.9800   18.712   1.1900   23.126   2.7924   15.434   2.0736   47.610   2.9326   38.963   2.6610 8.647671 3.959952 
1 1 1  -21   24   25 o   15.039   3.1960   2.2728   0.8009   0.8448   1.5514   3.7970   1.6558   11.459   4.5477   18.620   4.4917 -7.160966 6.391957 
1 1 1  -21   24   26 o   20.582   3.6618   4.7512   1.0528   4.3100   2.4607   5.0811   1.8401   19.573   5.8442   21.591   4.4138 -2.017673 7.323677 
1 1 1  -21   24   27 o   25.355   2.5608   6.6584   0.9097   5.3944   1.6773   8.1562   1.9876   22.723   3.6907   27.986   3.5511 -5.262190 5.121666 
1 1 1  -21   24   28 o   13.126   3.6794   1.2736   1.0080   1.2534   2.2333   1.2902   1.8371   13.462   5.4143   12.791   4.9837 0.6712675 7.358814 
1 1 1  -21   24   29 o   47.886   1.8023   23.634   1.1934   22.893   2.6819   24.229   2.1504   47.047   2.8502   48.725   2.2067 -1.678188 3.604597 
1 1 1  -21   24   30 o   32.603   2.7497   11.387   1.2649   11.569   2.6419   11.219   2.4269   32.772   4.0307   32.434   3.7413 0.3385239 5.499480 
1 1 1  -21   24   31 o   48.745   2.2447   24.756   1.5377   28.462   3.3638   21.636   2.8324   52.040   3.2320   45.450   3.1159 6.589588 4.489391 
1 1 1  -21   24   32 o   14.326   3.7787   2.1448   1.0196   1.9200   1.8893   2.4084   2.2149   13.712   5.1240   14.941   5.5550 -1.228611 7.557304 
1 1 1  -21   24   33 o   16.949   3.9408   2.9357   0.9168   1.4930   1.2933   6.4481   3.1488   11.987   4.2695   21.912   6.6249 -9.925662 7.881512 
1 1 1  -21   24   34 o   28.086   3.7083   11.067   1.2906   15.062   2.0675   4.4298   3.4345   37.859   2.7304   18.313   6.8956 19.54640 7.416553 
1 1 1  -21   24   35 o   30.379   3.1691   10.263   1.3054   7.8182   2.1381   14.094   3.3515   26.297   4.0653   34.461   4.8628 -8.164135 6.338275 
1 1 1  -21   24   36 o   21.195   4.6357   6.4594   1.5404   5.0227   2.8662   8.1285   3.3300   18.769   6.3825   23.621   6.7247 -4.851957 9.271379 
1 1 1  -21   25    1 o   89.342   1.3178   79.950   1.6643   83.205   3.3976   76.825   3.2625   91.124   1.8643   87.560   1.8630 3.563431 2.635585 
1 1 1  -21   25    2 o  110.260   1.5169  121.642   2.3599  128.907   4.9766  115.089   4.4882  113.378   2.1947  107.143   2.0945 6.235428 3.033752 
1 1 1  -21   25    3 o   54.118   1.5771   28.240   0.8734   31.946   3.3147   26.914   1.1858   56.378   2.9397   51.859   1.1433 4.519371 3.154194 
1 1 1  -21   25    4 o   50.200   1.8058   23.743   0.8426   28.477   3.6372   22.315   1.0967   53.179   3.4198   47.220   1.1613 5.959583 3.611581 
1 1 1  -21   25    5 o   59.602   1.8498   35.151   0.9958   36.677   4.2609   34.686   1.2995   60.331   3.5312   58.873   1.1036 1.458073 3.699684 
1 1 1  -21   25    6 o   28.234   3.2102   10.665   0.6703   4.6326   2.8600   12.512   0.8755   21.113   6.2999   35.355   1.2382 -14.24261 6.420458 
1 1 1  -21   25    7 o   91.538   1.9179   79.624   1.7884   94.685   6.9212   74.376   2.4115   96.891   3.5716   86.185   1.3990 10.70659 3.835864 
1 1 1  -21   25    8 o   28.483   2.6195   7.1563   0.6496   10.282   3.1672   6.3498   0.8172   31.791   4.9814   25.176   1.6229 6.615093 5.239068 
1 1 1  -21   25    9 o   16.697   3.5679   2.2966   0.5693   3.7110   3.0996   1.9784   0.6973   19.587   6.6374   13.807   2.6202 5.779907 7.135879 
1 1 1  -21   25   10 o  102.358   2.0010   99.922   2.1462  118.435   8.0179   93.155   2.9307  108.282   3.7023   96.435   1.5195 11.84673 4.002034 
1 1 1  -21   25   11 o   61.318   1.2093   38.032   0.9956   35.783   2.3931   39.635   1.7050   59.725   2.0034   62.911   1.3551 -3.186390 2.418665 
1 1 1  -21   25   12 o   58.645   1.2968   33.398   0.9894   39.266   2.7126   30.029   1.5575   62.538   2.1687   54.752   1.4223 7.786690 2.593536 
1 1 1  -21   25   13 o   26.289   2.3026   7.7468   0.6452   5.3699   1.8770   8.9917   0.9830   22.628   4.3028   29.950   1.6411 -7.322372 4.605139 
1 1 1  -21   25   14 o   98.127   1.4322   95.178   1.9061  105.711   4.7186   88.040   3.1979  102.556   2.3005   93.699   1.7065 8.856628 2.864339 
1 1 1  -21   25   15 o   56.661   1.3189   32.017   0.9886   33.202   2.5313   31.258   1.6220   57.476   2.2021   55.847   1.4522 1.628788 2.637812 
1 1 1  -21   25   16 o   22.896   1.9352   5.3019   0.5894   5.2101   1.4653   5.3637   0.9861   22.692   3.2287   23.100   2.1344 -0.4080429 3.870472 
1 1 1  -21   25   17 o   10.829   3.0243   0.6756   0.6715   0.9400   1.5483   0.4731   1.1858   11.829   4.5822   9.8285   3.9485 2.000646 6.048693 
1 1 1  -21   25   18 o   37.471   1.7228   14.365   0.8293   13.262   2.1535   15.056   1.3486   36.214   2.9732   38.727   1.7412 -2.513191 3.445535 
1 1 1  -21   25   19 o   19.496   3.1456   4.1673   0.8005   2.9676   2.2057   4.8507   1.2564   17.094   5.5991   21.898   2.8689 -4.803734 6.291267 
1 1 1  -21   25   20 o   17.173   3.2476   2.6759   0.8441   5.9720   2.2395   0.6820   1.3548   23.599   4.9077   10.748   4.2548 12.85119 6.495269 
1 1 1  -21   25   21 o   9.7286   2.9064  -0.5675   0.6536   1.5852   1.8708  -1.7234   1.0045   13.738   5.1058   5.7189   2.7783 8.019417 5.812789 
1 1 1  -21   25   22 o   48.486   1.5802   23.391   1.0638   27.083   2.4822   20.622   1.8616   51.748   2.3983   45.223   2.0583 6.525070 3.160443 
1 1 1  -21   25   23 o   70.260   1.5592   49.943   1.5371   49.496   3.3024   50.332   2.8754   69.910   2.3619   70.611   2.0361 -0.7017975 3.118361 
1 1 1  -21   25   24 f   72.360   1.5351   52.451   1.5519   59.517   3.5174   46.873   2.7771   76.624   2.2953   68.096   2.0391 8.527573 3.070210 
1 1 1  -21   25   25 o   11.953   3.0665   0.5212   0.7743  -1.2995   1.3732   2.8754   1.7756   7.6212   3.5722   16.284   4.9852 -8.663156 6.132935 
1 1 1  -21   25   26 o   35.110   2.3480   12.540   1.1246   14.211   2.7525   11.385   1.9016   36.901   3.7296   33.318   2.8536 3.582382 4.696089 
1 1 1  -21   25   27 o   40.340   1.8817   16.646   1.0719   15.480   2.0613   17.910   2.2333   38.874   2.6513   41.806   2.6711 -2.932522 3.763479 
1 1 1  -21   25   28 o   35.693   2.4514   13.189   1.2168   14.933   2.8078   11.855   2.1473   37.623   3.7315   33.763   3.1800 3.859371 4.902704 
1 1 1  -21   25   29 o   35.428   2.4249   13.302   1.1956   16.165   2.4238   10.515   2.3593   39.390   3.0767   31.465   3.7491 7.925041 4.849870 
1 1 1  -21   25   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   25   31 o   10.072   3.2563  -1.0165   1.0596  -1.8586   2.2856  -0.2888   1.9753   9.6787   4.5516   10.465   4.6581 -0.7861052 6.512680 
1 1 1  -21   25   32 o   39.009   2.2672   16.222   1.2370   16.985   2.3286   15.357   2.6388   40.202   2.8961   37.815   3.4891 2.386749 4.534451 
1 1 1  -21   25   33 o   15.118   4.1022   2.5659   1.1980   2.1473   2.0582   3.1488   2.8662   14.056   5.3253   16.181   6.2413 -2.125112 8.204465 
1 1 1  -21   25   34 o   12.892   3.9015   1.1503   0.9310   0.6052   1.2564   2.7095   3.5942   9.8224   4.0189   15.962   6.6885 -6.139248 7.803031 
1 1 1  -21   25   35 o   9.9670   3.1847  -1.5199   1.0785   0.8172   1.6620  -5.8399   3.0720   11.033   4.5809   8.9005   4.4254 2.132950 6.369408 
1 1 1  -21   26    1 o   83.880   1.2910   70.572   1.5298   67.009   3.0659   74.121   3.0536   81.760   1.8749   86.000   1.7753 -4.239990 2.582076 
1 1 1  -21   26    2 o  142.183   1.6788  202.962   3.3753  200.623   6.7768  205.283   6.7246  141.362   2.3970  143.005   2.3512 -1.643082 3.357616 
1 1 1  -21   26    3 o   55.373   1.7530   26.396   0.8022   39.312   4.1871   23.335   0.9923   62.458   3.3520   48.289   1.0274 14.16893 3.505909 
1 1 1  -21   26    4 o   81.895   1.7439   65.417   1.5108   71.955   5.4589   62.915   2.0890   84.520   3.2294   79.271   1.3176 5.249260 3.487833 
1 1 1  -21   26    5 o   57.684   1.5819   31.014   0.8963   38.618   3.6710   28.557   1.1858   61.952   2.9628   53.416   1.1100 8.536259 3.163893 
1 1 1  -21   26    6 o   30.983   2.4480   7.1649   0.5374   14.488   3.5635   5.8644   0.6328   37.764   4.7182   24.202   1.3074 13.56195 4.895956 
1 1 1  -21   26    7 o   19.933   3.4848   4.1620   0.5453   3.2686   3.2717   4.3407   0.6543   19.050   6.7901   20.816   1.5717 -1.766270 6.969662 
1 1 1  -21   26    8 o   35.409   2.6149   13.574   0.7143   11.191   3.3731   14.214   0.9062   33.137   5.0896   37.681   1.2025 -4.544788 5.229738 
1 1 1  -21   26    9 o  138.857   2.4134  187.177   3.4926  211.922   12.945  178.035   4.7831  144.452   4.4809  133.263   1.7946 11.18924 4.826879 
1 1 1  -21   26   10 o   30.464   1.8504   8.0259   0.6196   13.044   2.3716   6.2515   0.8387   35.955   3.2980   24.974   1.6791 10.98067 3.700841 
1 1 1  -21   26   11 o   29.677   1.9266   8.3553   0.6287   10.193   2.2303   7.6339   0.8755   31.755   3.5116   27.599   1.5861 4.156301 3.853227 
1 1 1  -21   26   12 o   55.870   1.3605   32.048   0.9826   28.278   2.4852   34.514   1.6251   53.043   2.3427   58.697   1.3843 -5.653606 2.721093 
1 1 1  -21   26   13 o   38.900   1.2973   15.020   0.6711   15.990   1.7142   14.395   1.1028   39.897   2.1482   37.902   1.4549 1.995159 2.594529 
1 1 1  -21   26   14 o   48.256   1.4363   23.139   0.8420   24.189   2.4914   22.604   1.2718   49.014   2.5415   47.498   1.3388 1.516048 2.872556 
1 1 1  -21   26   15 o   62.734   1.1739   38.984   1.0056   42.741   2.4392   36.348   1.7111   65.247   1.8692   60.220   1.4207 5.026852 2.347812 
1 1 1  -21   26   16 o   25.868   1.9781   6.6231   0.7036   7.7353   1.6988   5.8368   1.2012   27.663   3.0706   24.074   2.4948 3.589420 3.956276 
1 1 1  -21   26   17 o   99.261   1.5351   98.907   2.1217  101.139   4.7555   97.109   3.8308  100.214   2.3727   98.309   1.9483 1.904350 3.070099 
1 1 1  -21   26   18 o   26.257   1.9883   6.8957   0.6955   7.3544   1.7695   6.5987   1.1459   26.917   3.2870   25.598   2.2381 1.318098 3.976605 
1 1 1  -21   26   19 o   70.758   1.5192   49.615   1.4519   55.056   3.6280   45.985   2.4207   73.866   2.4558   67.649   1.7892 6.216316 3.038461 
1 1 1  -21   26   20 o   21.845   3.1699   5.2464   0.8811   4.0919   2.3071   5.9597   1.4254   19.456   5.6163   24.233   2.9410 -4.777477 6.339706 
1 1 1  -21   26   21 o   26.855   2.4008   7.3446   0.8765   7.5418   2.1043   7.2038   1.5022   27.073   3.8864   26.638   2.8197 0.4353905 4.801509 
1 1 1  -21   26   22 o  104.083   1.7467  110.109   2.5569  103.726   5.3146  116.026   4.9275  101.076   2.6290  107.090   2.3006 -6.014183 3.493482 
1 1 1  -21   26   23 o   41.254   1.7429   17.153   1.0070   18.807   2.2426   15.805   1.8278   43.010   2.6070   39.497   2.3139 3.512188 3.485777 
1 1 1  -21   26   24 o   19.854   3.1053   4.3255   0.8720   3.0013   1.8309   5.5296   1.6650   16.611   5.0577   23.098   3.6042 -6.487394 6.210544 
1 1 1  -21   26   25 f   14.519   3.5449   2.1278   0.8860   2.2794   1.8033   1.9814   1.7418   14.888   5.0626   14.150   4.9633 0.7384186 7.089721 
1 1 1  -21   26   26 o   40.861   1.9937   17.054   1.1443   18.450   2.5037   15.879   2.1074   42.341   2.9565   39.381   2.6756 2.959938 3.987484 
1 1 1  -21   26   27 o   32.147   2.2347   10.747   1.0114   9.7352   2.0398   11.741   2.0060   30.577   3.3355   33.717   2.9748 -3.139755 4.469327 
1 1 1  -21   26   28 o   14.896   3.6185   1.8608   1.0037   4.4544   2.3409  -0.0860   1.7572   19.497   5.6667   10.294   4.5014 9.202834 7.236971 
1 1 1  -21   26   29 o   18.564   3.6931   4.0433   1.0304   4.7401   1.8954   3.2133   2.2579   20.357   4.7396   16.771   5.6650 3.585812 7.386189 
1 1 1  -21   26   30 o   18.581   3.4763   3.8579   0.9915   6.4051   2.2026   1.7725   1.8033   23.680   4.8182   13.482   5.0124 10.19766 6.952603 
1 1 1  -21   26   31 o   7.8584   2.7053  -3.0075   0.9596  -2.1105   1.9569  -3.8707   1.8831   8.5597   4.0906   7.1570   3.5415 1.402777 5.410677 
1 1 1  -21   26   32 o   17.255   3.5913   2.5398   1.1531   7.8612   2.8140  -1.1551   1.9538   25.158   5.7204   9.3527   4.3435 15.80488 7.182605 
1 1 1  -21   26   33 o   11.243   3.4063   0.4840   0.8936   0.9554   1.3148  -0.5161   2.7894   10.723   4.2084   11.763   5.3574 -1.040159 6.812598 
1 1 1  -21   26   34 o   9.2931   2.9401  -0.2800   0.7921   0.2028   1.3609  -0.9523   1.8954   9.3144   4.0159   9.2718   4.2953 0.4260159E-01 5.880245 
1 1 1  -21   26   35 o   38.285   3.2300   17.193   1.7272   16.638   3.1580   17.864   3.8123   38.115   4.1427   38.456   4.9568 -0.3404007 6.460048 
1 1 1  -21   27    1 o   14.699   2.3179   2.1104   0.4886   3.6465   1.1827   1.0291   0.8325   19.028   3.1078   10.369   3.4398 8.658862 4.635833 
1 1 1  -21   27    2 o  111.551   1.8719  119.115   2.2146  139.518   8.1254  111.470   3.0443  117.604   3.4546  105.499   1.4428 12.10465 3.743784 
1 1 1  -21   27    3 o   46.933   2.0266   22.193   0.8028   22.100   3.6495   22.220   1.0291   46.749   3.9033   47.117   1.0921 -0.3676987 4.053184 
1 1 1  -21   27    4 o   16.965   2.5015   4.0290   0.4833  -3.9076   2.8109   5.6771   0.5837   10.116   4.8505   23.813   1.2255 -13.69764 5.002922 
1 1 1  -21   27    5 o   68.581   1.7762   45.365   1.1540   51.158   4.7862   43.524   1.5206   71.223   3.3600   65.940   1.1531 5.283234 3.552331 
1 1 1  -21   27    6 o   97.943   1.9734   92.557   1.8612  104.817   7.5817   88.569   2.4668  101.837   3.7225   94.049   1.3115 7.788246 3.946733 
1 1 1  -21   27    7 o   77.526   1.8578   55.523   1.3559   70.794   5.8675   50.934   1.7633   83.729   3.5039   71.324   1.2361 12.40437 3.715544 
1 1 1  -21   27    8 o   41.540   2.4647   19.212   0.7925   14.580   3.6311   20.506   1.0138   37.820   4.8004   45.259   1.1199 -7.438919 4.929361 
1 1 1  -21   27    9 o   31.135   3.4311   13.678   0.7246   5.1548   3.2717   16.103   0.9308   22.165   6.7633   40.106   1.1605 -17.94056 6.862117 
1 1 1  -21   27   10 o   16.758   3.5957   2.0269   0.4686   4.5251   3.2747   1.6097   0.5468   21.053   6.8209   12.463   2.2784 8.589262 7.191396 
1 1 1  -21   27   11 o   61.714   1.2670   37.173   1.0028   42.338   2.7955   34.283   1.5636   64.925   2.1529   58.502   1.3364 6.422588 2.533937 
1 1 1  -21   27   12 o   42.631   1.3855   18.028   0.7459   19.046   2.0859   17.461   1.1612   43.516   2.3967   41.746   1.3908 1.770050 2.771016 
1 1 1  -21   27   13 o  143.934   1.7234  207.639   3.3960  214.502   8.0394  202.620   5.8798  145.856   2.7559  142.013   2.0702 3.842957 3.446856 
1 1 1  -21   27   14 o   13.985   3.2140   1.6900   0.6218   3.1580   2.0429   1.0476   0.8940   17.438   5.3491   10.532   3.5645 6.906132 6.427945 
1 1 1  -21   27   15 o   35.558   1.6100   12.755   0.7472   12.561   1.9292   12.878   1.2196   35.290   2.7334   35.826   1.7021 -0.5355911 3.219996 
1 1 1  -21   27   16 o   57.035   1.4598   33.009   1.1215   30.975   2.6726   34.480   1.9323   55.452   2.4099   58.619   1.6482 -3.167442 2.919594 
1 1 1  -21   27   17 o   82.773   1.5316   69.282   1.7613   65.888   3.8799   72.103   3.2256   80.847   2.3995   84.699   1.9041 -3.851990 3.063260 
1 1 1  -21   27   18 o   19.181   2.6441   3.5715   0.6871   6.7369   1.8063   1.6282   1.1090   25.720   3.5116   12.643   3.9540 13.07686 5.288209 
1 1 1  -21   27   19 o   59.388   1.3708   34.599   1.1161   42.169   2.7402   29.396   1.8831   64.695   2.1178   54.080   1.7410 10.61409 2.741603 
1 1 1  -21   27   20 o   23.439   2.6537   6.3605   0.7671   2.8723   1.6527   9.3819   1.4316   16.407   4.7593   30.472   2.3490 -14.06511 5.307379 
1 1 1  -21   27   21 o   26.047   2.6479   7.0296   0.8291   7.2622   2.3501   6.9028   1.2810   25.989   4.6931   26.105   2.4536 -0.1161976 5.295725 
1 1 1  -21   27   22 o   47.932   1.5719   22.928   1.0506   26.871   2.4115   19.885   1.8616   51.503   2.3411   44.362   2.0982 7.141705 3.143805 
1 1 1  -21   27   23 o   38.309   1.9342   14.994   1.0440   13.237   2.0459   16.825   2.1320   35.984   2.8429   40.635   2.6233 -4.650696 3.868308 
1 1 1  -21   27   24 o   58.411   1.7067   34.219   1.3879   39.706   3.2041   30.026   2.4484   62.422   2.5665   54.399   2.2504 8.022129 3.413368 
1 1 1  -21   27   25 o   26.409   2.8121   7.4151   1.0173   8.8873   2.1258   6.0641   1.9507   29.194   3.6409   23.624   4.2867 5.570395 5.624195 
1 1 1  -21   27   26 o   15.853   3.8739   2.6173   1.0492   3.2256   2.3316   2.1197   1.9077   17.150   5.7567   14.556   5.1853 2.594031 7.747718 
1 1 1  -21   27   27 o   11.831   3.2785   1.0557   0.8001   1.1919   1.5299   0.9062   1.6773   11.955   4.5731   11.707   4.6989 0.2481995 6.556902 
1 1 1  -21   27   28 o   66.370   1.8225   45.035   1.6834   48.636   3.8339   42.215   3.0013   68.548   2.7965   64.191   2.3378 4.356247 3.644953 
1 1 1  -21   27   29 o   24.458   3.3256   6.7911   1.1145   8.1562   2.1780   5.3606   2.2825   27.557   3.9519   21.359   5.3497 6.198145 6.651126 
1 1 1  -21   27   30 o   11.148   3.2106   0.6510   0.7868  -0.0983   1.3578   1.6835   1.8708   9.0022   3.9465   13.293   5.0652 -4.291220 6.421144 
1 1 1  -21   27   31 o   17.451   4.1915   3.6418   1.2713   5.0473   2.6481   2.3439   2.4453   19.939   6.0848   14.962   5.7662 4.977135 8.382951 
1 1 1  -21   27   32 o   36.181   2.8032   14.551   1.4329   15.317   2.9676   13.836   2.7709   37.064   4.0033   35.298   3.9251 1.766613 5.606479 
1 1 1  -21   27   33 o   27.995   3.5796   9.4098   1.3628   10.015   2.5498   8.7153   2.9276   29.734   4.2875   26.256   5.7334 3.478132 7.159268 
1 1 1  -21   27   34 o   20.477   4.3871   5.5962   1.3143   5.0627   2.0951   6.4942   3.5267   20.083   5.1828   20.871   7.0798 -0.7875233 8.774128 
1 1 1  -21   28    1 o   20.028   1.9695   4.2231   0.4638   3.6925   1.2872   4.5220   0.7250   18.817   3.5500   21.239   1.7067 -2.422115 3.938972 
1 1 1  -21   28    2 o   61.111   1.5953   37.979   0.9741   36.486   3.6157   38.529   1.3332   60.179   3.0042   62.042   1.0745 -1.863056 3.190524 
1 1 1  -21   28    3 o   52.219   1.9884   27.981   0.8240   26.542   3.9475   28.361   1.0414   51.204   3.8547   53.234   0.9781 -2.029808 3.976881 
1 1 1  -21   28    4 o   40.055   2.0342   14.692   0.5551   18.552   3.3976   13.938   0.6636   42.790   3.9702   37.321   0.8890 5.468884 4.068463 
1 1 1  -21   28    5 o   21.766   2.5131   3.8303   0.3578   6.7584   2.3900   3.3147   0.4209   25.335   4.8913   18.196   1.1565 7.139572 5.026152 
1 1 1  -21   28    6 f   46.065   1.6968   17.688   0.5716   27.894   3.4499   15.661   0.6851   52.569   3.2813   39.561   0.8658 13.00768 3.393583 
1 1 1  -21   28    7 o   79.471   1.5819   60.592   1.2498   69.682   4.9306   57.505   1.6742   83.151   2.9648   75.791   1.1045 7.360214 3.163879 
1 1 1  -21   28    8 o   52.905   1.9493   25.956   0.7982   32.115   4.2455   24.530   0.9830   56.305   3.7701   49.505   0.9929 6.799267 3.898663 
1 1 1  -21   28    9 o   44.901   1.7897   19.169   0.6370   22.250   3.2440   18.417   0.7926   46.905   3.4581   42.897   0.9238 4.007557 3.579370 
1 1 1  -21   28   10 o   54.666   2.0085   29.927   0.9574   30.490   4.2240   29.762   1.2380   54.813   3.8531   54.519   1.1354 0.2939110 4.016902 
1 1 1  -21   28   11 o   48.376   1.3924   21.808   0.7484   28.038   2.6604   19.369   1.0414   52.774   2.5205   43.977   1.1840 8.796051 2.784781 
1 1 1  -21   28   12 o   43.332   1.4622   19.510   0.7253   17.133   2.2026   20.678   1.0813   41.227   2.6714   45.437   1.1899 -4.209961 2.924407 
1 1 1  -21   28   13 o   52.613   1.3819   26.263   0.8474   32.342   2.7924   23.614   1.2165   56.674   2.4636   48.551   1.2528 8.122681 2.763859 
1 1 1  -21   28   14 o   84.812   1.2997   69.287   1.4247   84.716   3.9936   60.730   2.2149   91.787   2.1755   77.837   1.4228 13.95004 2.599408 
1 1 1  -21   28   15 o   28.867   2.4090   9.6416   0.7375   5.8091   2.0398   11.812   1.1551   23.429   4.5143   34.306   1.6835 -10.87675 4.817981 
1 1 1  -21   28   16 o   49.561   1.4911   25.040   0.9365   23.498   2.5037   25.961   1.4961   48.247   2.5946   50.875   1.4703 -2.628254 2.982289 
1 1 1  -21   28   17 o   45.261   1.5758   19.898   0.9435   24.321   2.5283   17.265   1.5053   49.073   2.5760   41.449   1.8158 7.624729 3.151669 
1 1 1  -21   28   18 o   8.4932   2.7215  -0.6255   0.6552  -1.2749   1.7940  -0.2519   1.0322   9.1908   4.2269   7.7957   3.4290 1.395075 5.442923 
1 1 1  -21   28   19 o   13.634   3.0206   1.6254   0.6713   3.4099   1.6865   0.4454   1.1151   17.781   4.6788   9.4866   3.8216 8.294510 6.041189 
1 1 1  -21   28   20 f   10.537   2.8847   0.6364   0.6436  -0.1106   1.3824   1.2872   1.2042   9.3127   4.0317   11.761   4.1268 -2.448566 5.769327 
1 1 1  -21   28   21 o   24.811   2.7736   5.9085   0.8811   9.3727   2.5528   4.0827   1.3455   29.988   4.2565   19.635   3.5571 10.35239 5.547134 
1 1 1  -21   28   22 o   39.695   2.0576   15.971   1.1163   17.093   2.6788   15.170   1.9139   40.758   3.2862   38.632   2.4770 2.125954 4.115211 
1 1 1  -21   28   23 o   58.179   1.5549   34.315   1.2555   34.277   2.8232   34.345   2.2610   58.063   2.4311   58.295   1.9393 -0.2319984 3.109845 
1 1 1  -21   28   24 o   15.011   3.2570   2.0077   0.9328  -0.6205   2.0920   4.1226   1.6835   10.656   4.7671   19.365   4.4392 -8.708718 6.513968 
1 1 1  -21   28   25 o   11.904   3.4122   0.8088   0.8991   1.1397   1.7695   0.4669   1.8278   12.413   4.8789   11.394   4.7718 1.019612 6.824492 
1 1 1  -21   28   26 o   34.260   2.4419   12.241   1.1678   12.654   2.5958   11.904   2.1228   34.651   3.7457   33.869   3.1337 0.7811890 4.883714 
1 1 1  -21   28   27 o   33.802   2.2790   12.072   1.0674   13.606   2.0244   10.362   2.2579   36.281   2.7899   31.323   3.6043 4.958305 4.557905 
1 1 1  -21   28   28 o   26.172   3.3349   7.6834   1.1970   7.4834   2.5436   7.8612   2.2610   25.428   5.1814   26.917   4.2000 -1.489023 6.669828 
1 1 1  -21   28   29 o   8.3440   2.7971  -1.9623   0.9010  -2.9307   1.9384  -1.1213   1.6835   7.9519   3.8619   8.7361   4.0475 -0.7842655 5.594292 
1 1 1  -21   28   30 o   20.111   3.4750   4.4016   1.0202   1.6835   1.6681   8.6815   2.6266   12.970   4.8210   27.253   5.0060 -14.28337 6.949960 
1 1 1  -21   28   31 o   14.622   4.0118   2.1523   1.1882   1.2964   2.1934   3.1642   2.5928   12.922   5.3024   16.321   6.0217 -3.399106 8.023517 
1 1 1  -21   28   32 o   12.201   3.6257   0.7881   0.9650   2.4730   2.6696  -0.1659   1.5114   15.151   5.9806   9.2515   4.1005 5.899405 7.251334 
1 1 1  -21   28   33 o   14.988   4.0972   2.5078   1.1814   1.5852   1.9722   3.8861   2.9460   12.848   5.1187   17.127   6.3989 -4.278945 8.194314 
1 1 1  -21   28   34 o   14.142   5.7478   0.0000   0.0000  ?   ?    2.1105   2.5528  ?   ?    14.142   5.7478      ?      ? 
1 1 1  -21   29    1 o   32.421   2.2722   12.290   0.5363   8.1039   2.5098   13.428   0.6820   28.213   4.4480   36.629   0.9309 -8.416399 4.544378 
1 1 1  -21   29    2 f   42.883   2.1849   18.602   0.6447   18.466   3.6434   18.632   0.7834   42.618   4.2745   43.148   0.9078 -0.5301933 4.369798 
1 1 1  -21   29    3 o   11.786   2.8399   1.0117   0.2983  -1.8217   2.9522   1.3302   0.3318   12.050   5.4943   11.522   1.4397 0.5276537 5.679822 
1 1 1  -21   29    4 o   42.034   1.9438   15.734   0.4069   20.761   3.4775   15.068   0.4608   45.257   3.8419   38.811   0.5936 6.445950 3.887510 
1 1 1  -21   29    5 o   60.134   2.7188   36.206   2.2797   41.705   5.2224   31.946   4.0458   64.086   4.0745   56.182   3.6006 7.903641 5.437514 
1 1 1  -21   29    6 o   64.889   2.5355   42.605   2.3239   43.155   4.8015   42.089   4.5035   65.274   3.6780   64.504   3.4909 0.7705765 5.070909 
1 1 1  -21   29    7 o   91.239   2.6597   84.395   3.4304   84.170   6.7461   84.627   6.9796   91.135   3.7012   91.343   3.8205 -0.2078781 5.319302 
1 1 1  -21   29    8 o   68.984   2.4390   47.851   2.3567   52.172   5.2408   44.320   4.2824   71.745   3.6524   66.222   3.2333 5.523155 4.877937 
1 1 1  -21   29    9 o   30.261   3.1507   9.7145   0.4007   9.2375   3.5574   9.7751   0.4516   29.266   6.2599   31.256   0.7224 -1.990875 6.301490 
1 1 1  -21   29   10 o   36.593   1.8253   13.387   0.5208   13.664   2.5989   13.317   0.6513   36.709   3.5398   36.476   0.8927 0.2330933 3.650667 
1 1 1  -21   29   11 o   57.558   1.2724   33.594   0.8897   32.161   2.5590   34.357   1.3640   56.546   2.2628   58.570   1.1644 -2.024231 2.544776 
1 1 1  -21   29   12 o   17.451   2.2290   2.4949   0.4638   6.3375   1.6497   0.9923   0.6451   25.019   3.2968   9.8830   3.0008 15.13588 4.458018 
1 1 1  -21   29   13 o   58.113   1.3544   33.165   1.0133   37.014   2.7894   30.969   1.5913   60.646   2.2997   55.581   1.4315 5.064873 2.708880 
1 1 1  -21   29   14 o   78.561   1.2504   61.014   1.3010   66.641   3.3761   57.486   2.1166   81.401   2.0738   75.721   1.3976 5.679893 2.500765 
1 1 1  -21   29   15 o   69.679   1.3839   47.759   1.2804   54.086   3.3393   43.825   2.0767   73.273   2.2786   66.085   1.5712 7.188301 2.767842 
1 1 1  -21   29   16 o   15.464   2.7940   2.3906   0.5265   2.8447   1.7203   2.1903   0.7588   16.438   4.8822   14.490   2.7187 1.948071 5.588093 
1 1 1  -21   29   17 f   20.167   2.5947   4.6405   0.6436   2.7648   1.6036   5.8982   1.0752   16.148   4.6892   24.186   2.2228 -8.038467 5.189343 
1 1 1  -21   29   18 o   9.6977   2.9349  -0.0098   0.6249   0.9032   1.8401  -0.4792   0.9462   12.374   4.9397   7.0219   3.1708 5.351643 5.869776 
1 1 1  -21   29   19 o   15.612   3.2309   2.2977   0.7739   4.4790   1.9845   0.9032   1.2687   20.270   4.9346   10.954   4.1719 9.316238 6.461872 
1 1 1  -21   29   20 o   17.402   3.2926   3.3158   0.8469   2.3501   1.8924   4.0980   1.5329   15.266   5.1861   19.539   4.0581 -4.272923 6.585150 
1 1 1  -21   29   21 o   46.443   1.6194   21.526   1.0272   24.149   2.5037   19.701   1.7418   48.724   2.5693   44.162   1.9721 4.561836 3.238852 
1 1 1  -21   29   22 o   58.767   1.6414   34.383   1.3245   40.126   3.2102   30.348   2.2548   62.770   2.5571   54.763   2.0587 8.006718 3.282875 
1 1 1  -21   29   23 o   20.659   2.9569   4.7608   0.8555   2.4054   1.7172   7.0994   1.7050   15.092   4.9404   26.226   3.2506 -11.13399 5.913816 
1 1 1  -21   29   24 o   21.389   3.4000   5.1384   0.9898   4.1902   2.4084   5.7999   1.6804   19.191   5.7923   23.587   3.5621 -4.396162 6.799950 
1 1 1  -21   29   25 f   28.049   2.3849   8.2257   0.9353   9.9318   1.9292   6.6202   1.8155   30.965   3.1151   25.132   3.6120 5.833349 4.769754 
1 1 1  -21   29   26 o   31.495   2.6948   10.536   1.1913   10.331   2.5375   10.718   2.2456   31.071   4.0833   31.919   3.5177 -0.8474216 5.389571 
1 1 1  -21   29   27 o   14.440   3.6567   2.1411   0.9576   2.6665   1.9384   1.6282   1.8924   15.524   5.2489   13.355   5.0926 2.168706 7.313394 
1 1 1  -21   29   28 o   31.531   2.7876   10.656   1.2411   11.385   2.5928   9.9871   2.3808   32.541   3.9839   30.522   3.9001 2.018534 5.575155 
1 1 1  -21   29   29 o   27.282   3.2783   8.4661   1.2175   7.7537   2.5743   9.1054   2.3101   25.657   5.1982   28.906   3.9959 -3.249197 6.556608 
1 1 1  -21   29   30 o   12.605   3.0298   0.5141   0.9055   3.4867   1.6404  -3.1488   2.0214   17.245   4.6499   7.9650   3.8855 9.279514 6.059576 
1 1 1  -21   29   31 f   14.867   4.0020   2.1779   1.2524   4.0581   2.5344   0.3410   2.4760   17.721   6.0018   12.012   5.2957 5.709467 8.004097 
1 1 1  -21   29   32 o   50.646   2.0683   27.045   1.4707   23.015   2.7034   31.854   3.2256   46.563   2.9029   54.730   2.9468 -8.167137 4.136523 
1 1 1  -21   29   33 o   22.897   4.0649   6.9334   1.3938   4.1503   2.7187   9.8611   2.8600   17.568   6.1970   28.227   5.2621 -10.65898 8.129745 
1 1 1  -21   30    1 o   46.198   1.8911   19.970   0.6137   24.014   3.5881   19.135   0.7404   48.667   3.6863   43.728   0.8465 4.939335 3.782289 
1 1 1  -21   30    2 o   53.067   3.0708   28.691   2.2677   36.864   4.8599   21.541   4.2516   60.220   4.0351   45.915   4.6299 14.30483 6.141525 
1 1 1  -21   30    3 o   58.250   2.5377   34.550   2.0731   37.472   3.9997   31.405   4.3039   60.881   3.2849   55.618   3.8691 5.263081 5.075486 
1 1 1  -21   30    4 o   13.301   4.0660  -0.7651   1.4011  -2.4760   2.4238   1.5790   3.3208   10.043   4.7143   16.558   6.6261 -6.514958 8.131998 
1 1 1  -21   30    5 o   37.172   3.5242   14.904   1.5946   16.635   2.6204   12.214   4.0735   40.565   3.2299   33.778   6.2647 6.787102 7.048329 
1 1 1  -21   30    6 o   12.237   3.7689  -0.7401   1.2746  -2.3132   2.6235   0.7465   2.4791   10.734   5.0037   13.740   5.6374 -3.005629 7.537718 
1 1 1  -21   30    7 o   52.396   2.4391   28.077   1.7750   34.870   3.6188   21.538   3.4836   58.745   3.0801   46.047   3.7827 12.69757 4.878106 
1 1 1  -21   30    8 o   32.653   3.9682   11.595   1.7216   7.4957   3.4867   15.593   3.4007   26.234   6.6370   39.073   4.3518 -12.83897 7.936488 
1 1 1  -21   30    9 o  111.650   2.9603  127.225   4.6686  124.093   9.5109  130.243   9.1699  110.232   4.3140  113.068   4.0550 -2.835640 5.920666 
1 1 1  -21   30   10 o   52.176   2.9981   27.849   2.2042   25.925   4.4913   29.703   4.3284   50.345   4.4604   54.006   4.0074 -3.660427 5.996226 
1 1 1  -21   30   11 o   56.714   1.2165   30.868   0.7836   36.148   2.6358   28.634   1.1151   59.952   2.1982   53.476   1.0426 6.475471 2.432976 
1 1 1  -21   30   12 o   41.209   1.5769   16.662   0.6303   17.990   2.5098   16.217   0.8417   42.176   2.9754   40.242   1.0458 1.933563 3.153873 
1 1 1  -21   30   13 o   52.004   1.2784   25.740   0.8208   32.173   2.4975   22.591   1.2227   56.532   2.2090   47.476   1.2876 9.055473 2.556863 
1 1 1  -21   30   14 o   42.839   1.7019   18.297   0.7717   19.000   2.7341   18.020   1.0752   43.278   3.1588   42.401   1.2679 0.8766937 3.403720 
1 1 1  -21   30   15 o   54.236   1.3600   28.425   0.9083   33.565   2.7310   25.863   1.3609   57.686   2.3671   50.786   1.3398 6.900818 2.720001 
1 1 1  -21   30   16 o   30.291   1.6680   9.0338   0.6355   10.113   1.8186   8.4541   0.9769   31.577   2.8797   29.005   1.6840 2.571440 3.335915 
1 1 1  -21   30   17 o   15.556   2.7610   2.6098   0.6357   1.3179   1.6097   3.4529   1.0506   12.670   4.7307   18.442   2.8485 -5.772030 5.522062 
1 1 1  -21   30   18 o   13.767   2.8064   1.6010   0.6466   3.8922   1.5882   0.0276   1.0906   19.015   4.2797   8.5187   3.6315 10.49594 5.612844 
1 1 1  -21   30   19 o   32.549   2.1714   10.919   0.9025   10.445   2.3900   11.207   1.4500   31.804   3.7574   33.295   2.1775 -1.490271 4.342733 
1 1 1  -21   30   20 o   12.167   2.9946   0.4424   0.6094   3.7294   2.0552  -0.9431   0.8663   18.399   5.2975   5.9352   2.7943 12.46345 5.989274 
1 1 1  -21   30   21 o   35.744   1.9370   12.809   0.9590   17.231   2.2180   9.4402   1.6896   41.092   2.6988   30.397   2.7792 10.69475 3.873999 
1 1 1  -21   30   22 o   12.692   3.3565   1.0778   0.7383   2.9245   2.2088   0.1505   1.1090   16.611   5.6030   8.7733   3.6975 7.837981 6.713037 
1 1 1  -21   30   23 o   23.515   2.8183   5.9494   0.9003   7.4557   1.8463   4.5158   1.7572   26.787   3.4462   20.244   4.4603 6.543438 5.636510 
1 1 1  -21   30   24 o   28.358   2.7830   8.5597   1.0762   7.9473   2.4637   9.0347   1.9108   27.209   4.5275   29.508   3.2377 -2.299786 5.566074 
1 1 1  -21   30   25 f   8.7485   2.7830  -0.5809   0.7221  -0.1260   1.5268  -0.9892   1.3701   9.5911   4.1949   7.9059   3.6584 1.685151 5.566062 
1 1 1  -21   30   26 o   33.343   2.5572   11.643   1.1917   14.561   2.6542   9.2651   2.1627   37.116   3.5755   29.570   3.6569 7.546188 5.114402 
1 1 1  -21   30   27 f   18.714   3.7189   4.1011   1.0351   4.7401   2.0459   3.4468   2.0951   20.196   5.0688   17.232   5.4431 2.964708 7.437755 
1 1 1  -21   30   28 o   34.804   2.7232   13.255   1.2920   17.443   2.6358   9.2283   2.5344   40.655   3.2416   28.953   4.3768 11.70201 5.446485 
1 1 1  -21   30   29 o   16.489   3.6912   3.2027   0.9634   2.7095   1.8063   3.7663   2.0644   15.314   5.0669   17.663   5.3689 -2.349751 7.382334 
1 1 1  -21   30   30 o   33.427   2.7955   12.660   1.2521   15.403   2.3439   9.5140   2.6880   38.049   3.0801   28.804   4.6660 9.245102 5.590939 
1 1 1  -21   30   31 o   12.975   3.7776   0.9908   1.1539   2.7709   2.5283  -0.5038   2.1228   15.545   5.8984   10.405   4.7212 5.139574 7.555188 
1 1 1  -21   30   32 o   38.094   2.7674   16.454   1.4514   19.206   2.7894   13.468   3.0259   42.038   3.3177   34.150   4.4303 7.887878 5.534811 
1 1 1  -21   30   33 o   19.316   6.6801   0.0000   0.0000  ?   ?    5.4374   3.1457  ?   ?    19.316   6.6801      ?      ? 
1 1 1  -21   31    1 o   59.471   2.4822   35.940   2.0797   37.826   4.0489   33.949   4.2762   61.123   3.3121   57.819   3.6980 3.304573 4.964337 
1 1 1  -21   31    2 o   20.748   4.9671   4.1696   1.7574   2.6604   3.2809   5.9105   3.7847   17.966   6.7447   23.529   7.2936 -5.563414 9.934134 
1 1 1  -21   31    3 o   22.662   4.3925   5.3779   1.6230   8.5678   3.0505   1.7510   3.4683   28.328   5.5831   16.995   6.7826 11.33206 8.784946 
1 1 1  -21   31    4 o   40.914   3.3152   17.095   1.8870   12.767   3.4929   22.180   4.1042   35.243   4.9554   46.585   4.4051 -11.34173 6.630313 
1 1 1  -21   31    5 o   49.833   2.7750   25.219   1.9496   28.410   4.0888   22.312   3.7263   52.852   3.8682   46.815   3.9799 6.037285 5.549990 
1 1 1  -21   31    6 o   21.084   4.5467   4.3755   1.6501   7.2161   3.1427   1.2349   3.4744   25.814   6.1635   16.354   6.6859 9.459570 9.093345 
1 1 1  -21   31    7 o   92.078   2.9513   87.410   3.7802   73.688   7.8305  100.218   7.3083   84.814   4.6163   99.343   3.6783 -14.52887 5.902553 
1 1 1  -21   31    8 o  104.790   2.6843  111.589   3.9755  109.130   7.7476  114.180   8.1654  103.631   3.7381  105.949   3.8534 -2.318024 5.368620 
1 1 1  -21   31    9 o   58.968   2.9043   35.618   2.3867   44.455   4.9797   27.485   4.5834   66.114   3.7660   51.822   4.4223 14.29253 5.808571 
1 1 1  -21   31   10 o   50.801   2.3251   25.986   2.3624   25.986   2.3624  ?   ?    50.801   2.3251  ?   ?       ?      ? 
1 1 1  -21   31   11 o   11.471   4.6242   0.6513   1.6343   0.6513   1.6343  ?   ?    11.471   4.6242  ?   ?       ?      ? 
1 1 1  -21   31   12 o   12.581   4.5852   1.3517   1.4991   1.3517   1.4991  ?   ?    12.581   4.5852  ?   ?       ?      ? 
1 1 1  -21   31   13 o   19.807   2.0263   4.0012   0.3732   4.1042   1.4653   3.9659   0.5007   19.724   3.8521   19.891   1.2587 -0.1675930 4.052511 
1 1 1  -21   31   14 o   33.244   1.4612   11.015   0.5573   11.437   1.7818   10.823   0.8110   33.631   2.6490   32.858   1.2341 0.7728004 2.922381 
1 1 1  -21   31   15 o   28.263   2.1583   7.7778   0.6291   8.9211   2.3654   7.3636   0.8571   29.450   4.0160   27.076   1.5828 2.374020 4.316681 
1 1 1  -21   31   16 o   34.719   1.8662   11.892   0.7469   13.133   2.4146   11.336   1.0813   35.853   3.3673   33.586   1.6098 2.267719 3.732352 
1 1 1  -21   31   17 o   25.359   2.4953   6.8577   0.7173   6.1809   2.1074   7.2069   1.0875   23.989   4.5571   26.729   2.0343 -2.740314 4.990576 
1 1 1  -21   31   18 o   16.188   3.1762   2.7511   0.7195   3.3024   1.8371   2.3962   1.1827   17.433   5.0049   14.942   3.9119 2.490648 6.352304 
1 1 1  -21   31   19 o   37.161   1.6414   13.556   0.8367   17.796   2.0644   10.666   1.4070   41.859   2.4658   32.463   2.1670 9.396049 3.282739 
1 1 1  -21   31   20 o   24.710   2.6634   6.6857   0.7838   5.5695   2.0920   7.3544   1.2534   22.505   4.7909   26.915   2.3284 -4.410234 5.326731 
1 1 1  -21   31   21 o   32.417   1.8172   10.567   0.8225   13.124   1.8647   8.5494   1.4715   35.870   2.5992   28.964   2.5402 6.905682 3.634353 
1 1 1  -21   31   22 o   36.074   1.8638   13.366   0.9154   12.912   2.1443   13.704   1.5974   35.409   3.0278   36.738   2.1741 -1.328922 3.727516 
1 1 1  -21   31   23 o   14.123   3.6496   1.8889   0.9439   2.3040   2.0736   1.5421   1.7326   15.120   5.4041   13.125   4.9065 1.994808 7.299180 
1 1 1  -21   31   24 o   36.142   1.9541   13.493   0.9863   13.007   2.1381   13.910   1.8309   35.434   3.0170   36.850   2.4843 -1.415886 3.908196 
1 1 1  -21   31   25 o   31.104   2.3674   9.8604   1.0146   13.280   2.4484   7.4404   1.7326   35.536   3.4450   26.671   3.2481 8.864199 4.734728 
1 1 1  -21   31   26 o   11.268   3.3195   0.5685   0.8631   1.1704   1.9753   0.1014   1.5329   12.650   5.0902   9.8857   4.2622 2.764024 6.639014 
1 1 1  -21   31   27 o   21.917   3.4035   5.4960   1.0280   4.4636   1.9446   6.6539   2.1811   19.610   4.9537   24.224   4.6686 -4.613997 6.807029 
1 1 1  -21   31   28 o   27.865   3.0808   8.6667   1.1736   10.734   2.5160   6.8598   2.1995   31.324   4.0160   24.405   4.6730 6.919394 6.161579 
1 1 1  -21   31   29 o   27.798   3.0700   8.9365   1.0921   10.122   1.9139   7.3605   2.5436   30.896   3.0973   24.701   5.3016 6.194319 6.140038 
1 1 1  -21   31   30 o   12.787   3.7751   1.1899   1.1357   1.3394   2.0828   1.0107   2.4975   12.712   5.1833   12.862   5.4898 -0.1508675 7.550146 
1 1 1  -21   31   31 f   15.061   4.1194   2.4691   1.2662   1.2780   2.3470   3.8646   2.7494   12.915   5.4079   17.207   6.2155 -4.292819 8.238833 
1 1 1  -21   31   32 o   10.506   3.2085  -2.0218   1.0330   2.6143   2.2794  -5.8644   1.8893   14.855   5.6112   6.1574   3.1131 8.698044 6.416949 
1 1 1  -21   32    1 o   14.525   4.4388  -0.3480   1.6918   0.9185   2.9891  -1.9999   3.8984   15.032   6.1826   14.019   6.3709 1.013068 8.877643 
1 1 1  -21   32    2 o   28.694   4.6240   8.9266   1.9024   11.615   3.7325   6.1317   3.8799   33.482   5.5738   23.906   7.3796 9.576229 9.248045 
1 1 1  -21   32    3 o   43.863   3.3189   20.030   2.0013   22.536   3.7110   17.096   4.3438   47.049   3.9438   40.678   5.3393 6.370686 6.637864 
1 1 1  -21   32    4 o   14.684   4.2221   0.7880   1.4007   1.9231   2.3654  -0.8602   3.4345   15.362   5.7348   14.007   6.1981 1.354513 8.444240 
1 1 1  -21   32    5 o   39.799   3.4341   16.440   1.9032   18.570   3.6618   14.134   3.9629   42.628   4.2950   36.970   5.3596 5.658642 6.868258 
1 1 1  -21   32    6 o   12.698   4.1313  -3.8177   1.7493  -7.2407   3.1672   0.4055   3.9076   9.2078   4.5652   16.188   6.8868 -6.980639 8.262515 
1 1 1  -21   32    7 o   24.719   5.1433   6.6214   1.9364   8.0947   4.0028   5.2408   3.7509   27.081   7.2460   22.357   7.3015 4.724058 10.28670 
1 1 1  -21   32    8 o   14.049   4.3880  -2.0377   1.8672   1.2257   3.4345  -5.9259   4.0919   16.208   6.6402   11.891   5.7381 4.316697 8.776000 
1 1 1  -21   32    9 o   60.139   2.6376   36.591   2.2265   32.877   4.0704   41.076   4.9152   56.839   3.5806   63.439   3.8740 -6.599854 5.275263 
1 1 1  -21   32   10 o   76.914   2.3086   59.606   3.5512   59.606   3.5512  ?   ?    76.914   2.3086  ?   ?       ?      ? 
1 1 1  -21   32   11 o   65.242   2.3214   42.904   3.0290   42.904   3.0290  ?   ?    65.242   2.3214  ?   ?       ?      ? 
1 1 1  -21   32   12 o   19.695   4.7379   4.1687   1.8463   4.1687   1.8463  ?   ?    19.695   4.7379  ?   ?       ?      ? 
1 1 1  -21   32   13 o   13.285   5.2108   1.1858   2.0152   1.1858   2.0152  ?   ?    13.285   5.2108  ?   ?       ?      ? 
1 1 1  -21   32   14 f   25.977   3.3172   6.8843   1.7234   6.8843   1.7234  ?   ?    25.977   3.3172  ?   ?       ?      ? 
1 1 1  -21   32   15 o   24.984   1.6930   5.7856   0.4991   7.9841   1.6650   4.8445   0.7127   28.015   2.9717   21.954   1.6232 6.061270 3.386077 
1 1 1  -21   32   16 f   25.363   1.9586   6.1220   0.6125   8.0486   1.8893   5.1978   0.9062   28.026   3.3706   22.701   1.9961 5.325325 3.917299 
1 1 1  -21   32   17 o   51.899   1.6301   26.448   1.0767   30.505   3.0474   24.232   1.6650   54.737   2.7837   49.061   1.6969 5.676311 3.260113 
1 1 1  -21   32   18 o   13.813   3.4138   1.5438   0.7485   3.4806   2.2395   0.5714   1.1244   17.878   5.6243   9.7487   3.8708 8.128955 6.827626 
1 1 1  -21   32   19 o   8.4940   2.6212  -0.1844   0.5749   0.2642   1.3670  -0.5100   0.9923   9.8496   4.1260   7.1384   3.2340 2.711214 5.242358 
1 1 1  -21   32   20 o   15.765   3.0065   2.7161   0.7199   1.6404   1.5606   3.6372   1.3363   13.143   4.6891   18.386   3.7639 -5.242291 6.012903 
1 1 1  -21   32   21 o   23.268   2.9540   5.8393   0.9008   5.6218   2.1719   5.9935   1.5391   22.448   4.9697   24.088   3.1947 -1.640215 5.907975 
1 1 1  -21   32   22 o   45.607   1.6512   21.167   1.0585   21.648   2.2764   20.748   1.9784   46.040   2.4721   45.174   2.1897 0.8657036 3.302456 
1 1 1  -21   32   23 o   37.767   2.0848   14.508   1.0906   16.899   2.5682   12.743   1.8954   40.326   3.1843   35.207   2.6918 5.118706 4.169578 
1 1 1  -21   32   24 o   25.761   2.8622   7.4737   0.9562   10.472   1.9077   4.4605   1.9169   31.752   3.0041   19.771   4.8728 11.98107 5.724401 
1 1 1  -21   32   25 o   14.096   3.4628   1.3645   0.9029   4.5466   2.3685  -0.5960   1.4592   19.532   5.7076   8.6598   3.9226 10.87199 6.925533 
1 1 1  -21   32   26 o   20.556   3.5635   4.9008   1.0291   5.1057   2.0490   4.6940   2.0675   21.039   4.9473   20.072   5.1302 0.9661789 7.126981 
1 1 1  -21   32   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   32   28 o   7.9297   2.6543  -3.0452   0.9002  -6.5372   2.0183  -0.2335   1.6251   6.3172   3.1974   9.5422   4.2377 -3.225011 5.308637 
1 1 1  -21   32   29 o   28.241   2.6306   8.7279   1.0378   8.3589   1.8862   9.1791   2.3071   27.794   3.3932   28.689   4.0208 -0.8953419 5.261284 
1 1 1  -21   32   30 o   22.634   3.8010   6.3855   1.1951   6.8936   2.1658   5.7600   2.6665   24.246   4.6319   21.022   6.0280 3.223932 7.602098 
1 1 1  -21   32   31 o   8.7608   2.9494  -1.8954   1.0129  -2.2948   2.1105  -1.5268   1.9476   8.6646   4.1664   8.8571   4.1758 -0.1925621 5.898806 
1 1 1  -21   32   32 o   17.606   4.5901   4.0013   1.6117   7.2745   3.5144   1.2288   2.9768   21.806   7.0662   13.406   5.8603 8.400134 9.180111 
1 1 1  -21   33    1 o   25.605   5.0642   7.2426   1.9274   8.3313   3.5174   5.9228   4.2639   27.582   6.4794   23.627   7.7848 3.954456 10.12844 
1 1 1  -21   33    2 o   48.715   2.7605   24.174   1.8979   25.408   3.9875   23.052   3.6219   49.877   3.9973   47.554   3.8082 2.322926 5.520921 
1 1 1  -21   33    3 o   12.255   3.8616  -1.2663   1.3966  -3.3638   3.3300   0.2488   2.4054   11.686   5.4952   12.823   5.4269 -1.136898 7.723257 
1 1 1  -21   33    4 o   15.675   4.5477   1.0895   1.5873   1.7940   3.5912   0.5315   2.8447   17.165   6.8815   14.185   5.9475 2.979647 9.095482 
1 1 1  -21   33    5 o   27.416   4.2290   7.7927   1.6814   13.452   3.9168   3.5359   2.9460   35.954   5.4469   18.877   6.4707 17.07714 8.458090 
1 1 1  -21   33    6 o   16.142   4.2661   1.6780   1.4135   3.8615   2.8754  -0.4332   2.7802   19.386   6.3928   12.898   5.6507 6.488758 8.532173 
1 1 1  -21   33    7 o   51.136   2.7445   26.648   1.9773   23.267   3.7663   30.385   4.1626   47.711   3.9469   54.562   3.8145 -6.850525 5.489001 
1 1 1  -21   33    8 o   24.215   5.0148   6.4349   1.8196   6.0150   4.0950   6.7707   3.2747   23.620   7.6249   24.811   6.5157 -1.190344 10.02965 
1 1 1  -21   33    9 o   41.758   3.4052   17.941   1.9875   22.499   4.3254   14.067   3.6772   46.690   4.6320   36.825   4.9927 9.864838 6.810491 
1 1 1  -21   33   10 o   75.208   2.3712   57.059   3.5666   57.059   3.5666  ?   ?    75.208   2.3712  ?   ?       ?      ? 
1 1 1  -21   33   11 o   13.810   4.7825   1.8155   1.6128   1.8155   1.6128  ?   ?    13.810   4.7825  ?   ?       ?      ? 
1 1 1  -21   33   12 o   19.559   4.2120   4.0919   1.6005   4.0919   1.6005  ?   ?    19.559   4.2120  ?   ?       ?      ? 
1 1 1  -21   33   13 o   17.368   4.8603   3.2471   1.7541   3.2471   1.7541  ?   ?    17.368   4.8603  ?   ?       ?      ? 
1 1 1  -21   33   14 o   53.582   2.5341   29.089   2.7156   29.089   2.7156  ?   ?    53.582   2.5341  ?   ?       ?      ? 
1 1 1  -21   33   15 o   22.230   4.8468   5.3852   2.0951   5.3852   2.0951  ?   ?    22.230   4.8468  ?   ?       ?      ? 
1 1 1  -21   33   16 o   30.537   2.0725   9.3041   0.6594   10.015   2.3992   9.0347   0.9093   31.099   3.8574   29.976   1.5167 1.123169 4.144904 
1 1 1  -21   33   17 o   26.503   2.0311   6.9090   0.6759   8.2022   1.9692   6.2331   1.0291   28.183   3.4935   24.824   2.0728 3.359226 4.062167 
1 1 1  -21   33   18 o   7.7877   2.3946  -0.7524   0.5651  -2.3347   1.2534   0.5468   1.0291   6.1902   3.0280   9.3852   3.7106 -3.194963 4.789300 
1 1 1  -21   33   19 o   14.048   2.8144   1.8609   0.7282  -0.8294   1.9354   3.4836   1.1674   9.9951   4.5229   18.101   3.3506 -8.105528 5.628846 
1 1 1  -21   33   20 o   26.448   2.1810   7.2020   0.7833   10.522   1.7480   4.5066   1.4193   32.054   2.7266   20.842   3.4048 11.21226 4.361981 
1 1 1  -21   33   21 o   41.568   1.8636   17.489   1.0671   19.308   2.5283   16.162   1.8463   43.304   2.9192   39.832   2.3176 3.472363 3.727283 
1 1 1  -21   33   22 o   22.656   2.8626   5.5910   0.8836   7.0810   1.8033   4.1595   1.7326   26.020   3.4651   19.292   4.5575 6.728128 5.725195 
1 1 1  -21   33   23 o   16.778   3.7241   2.9793   0.9068   4.5281   2.5405   2.1197   1.4100   19.573   5.9574   13.982   4.4704 5.590398 7.448145 
1 1 1  -21   33   24 o   16.987   3.7511   3.3131   1.0135   2.7310   2.0951   3.8584   1.9630   15.745   5.4510   18.230   5.1545 -2.484571 7.502165 
1 1 1  -21   33   25 o   50.306   2.0437   26.189   1.4479   29.586   3.1058   23.221   2.7126   53.335   2.9116   47.277   2.8688 6.057655 4.087451 
1 1 1  -21   33   26 o   10.857   3.1045   0.2389   0.8401   1.6712   1.4899  -1.6128   1.9261   12.786   4.5797   8.9269   4.1925 3.859473 6.208944 
1 1 1  -21   33   27 o   19.877   4.2647   4.9774   1.3378   3.7724   2.6911   6.1686   2.6604   17.546   6.1678   22.208   5.8914 -4.662436 8.529432 
1 1 1  -21   33   28 o   16.006   4.0078   3.0236   1.1481   3.9260   2.4054   2.1995   2.1965   17.657   5.8470   14.355   5.4829 3.302311 8.015556 
1 1 1  -21   33   29 o   10.535   3.3625  -0.6910   1.0846   0.7096   2.2702  -1.9722   2.0767   12.158   5.2130   8.9128   4.2485 3.245029 6.724912 
1 1 1  -21   33   30 o   15.078   3.9143   2.6379   1.0553   1.8586   1.7725   3.7847   2.6081   13.145   4.9530   17.010   6.0626 -3.864543 7.828671 
1 1 1  -21   33   31 o   8.8877   2.9548  -1.4186   0.9596  -0.8079   1.8217  -2.0982   2.0275   9.1985   4.2420   8.5770   4.1143 0.6215115 5.909516 
1 1 1  -21   34    1 o   18.072   4.8963   2.3084   1.8221   3.8646   3.1887   0.2335   4.2516   19.614   6.7311   16.531   7.1125 3.083015 9.792633 
1 1 1  -21   34    2 o   27.608   4.1314   8.2780   1.5436   8.1131   3.4560   8.4111   2.7894   27.158   6.4501   28.057   5.1643 -0.8993454 8.262794 
1 1 1  -21   34    3 o   28.594   4.2395   8.6214   1.6983   13.028   3.8707   5.1763   3.0259   35.324   5.4788   21.863   6.4712 13.46133 8.478997 
1 1 1  -21   34    4 o   28.728   4.1808   8.9415   1.6309   9.1576   3.5543   8.7583   3.0136   28.910   6.3211   28.547   5.4737 0.3633499 8.361690 
1 1 1  -21   34    5 o   47.477   3.3013   23.355   2.1960   27.673   4.5005   19.240   4.2885   51.881   4.3373   43.073   4.9782 8.807491 6.602631 
1 1 1  -21   34    6 o   36.619   4.4564   14.812   2.1779   18.942   4.2394   10.448   4.4790   42.730   4.9606   30.509   7.4048 12.22120 8.912822 
1 1 1  -21   34    7 o   21.668   5.0524   4.5390   1.9828   7.4619   3.7018   1.1674   4.2701   25.886   6.9871   17.449   7.2998 8.437159 10.10480 
1 1 1  -21   34    8 o   19.441   4.1270   3.2644   1.5477   7.0226   2.7433  -1.6005   3.5512   25.414   5.5505   13.469   6.1091 11.94501 8.254030 
1 1 1  -21   34    9 o   44.791   3.5104   20.910   2.2219   22.186   4.5251   19.679   4.3653   46.156   4.9019   43.426   5.0261 2.729969 7.020739 
1 1 1  -21   34   10 o   32.173   4.0103   10.654   2.5805   10.654   2.5805  ?   ?    32.173   4.0103  ?   ?       ?      ? 
1 1 1  -21   34   11 f   56.415   2.7227   32.274   3.0720   32.274   3.0720  ?   ?    56.415   2.7227  ?   ?       ?      ? 
1 1 1  -21   34   12 o   30.037   3.5438   9.2498   2.1289   9.2498   2.1289  ?   ?    30.037   3.5438  ?   ?       ?      ? 
1 1 1  -21   34   13 o   15.487   5.5135   2.2917   2.1565   2.2917   2.1565  ?   ?    15.487   5.5135  ?   ?       ?      ? 
1 1 1  -21   34   14 f   19.250   4.7795   4.0489   1.8340   4.0489   1.8340  ?   ?    19.250   4.7795  ?   ?       ?      ? 
1 1 1  -21   34   15 o   16.449   4.8762   2.9215   1.7172   2.9215   1.7172  ?   ?    16.449   4.8762  ?   ?       ?      ? 
1 1 1  -21   34   16 o   22.814   5.2667   5.7969   2.3562   5.7969   2.3562  ?   ?    22.814   5.2667  ?   ?       ?      ? 
1 1 1  -21   34   17 o   53.209   1.5402   27.546   0.9162   31.764   3.1242   25.796   1.2964   55.745   2.8022   50.672   1.2792 5.072792 3.080394 
1 1 1  -21   34   18 o   16.612   3.0182   2.8328   0.6704   4.1718   1.8248   2.0552   1.0598   19.413   4.7354   13.812   3.7435 5.601834 6.036382 
1 1 1  -21   34   19 o   24.620   2.6688   6.9785   0.7700   4.5496   1.9446   8.5709   1.2749   20.191   4.8657   29.049   2.1943 -8.858833 5.337608 
1 1 1  -21   34   20 o   23.020   2.8897   5.4108   0.8851   7.7169   2.2948   3.9629   1.4408   26.942   4.2588   19.098   3.9069 7.844084 5.779405 
1 1 1  -21   34   21 o   31.355   2.0692   10.124   0.9144   11.455   1.9323   8.9272   1.7357   33.316   2.8999   29.394   2.9524 3.922047 4.138416 
1 1 1  -21   34   22 f   28.170   2.6890   7.9503   1.0091   11.342   2.7310   5.9627   1.6005   32.484   4.2037   23.857   3.3544 8.626945 5.377995 
1 1 1  -21   34   23 o   12.236   2.9478   1.0196   0.7468  -0.9308   1.5329   2.8723   1.4561   8.4994   3.9082   15.973   4.4140 -7.473689 5.895604 
1 1 1  -21   34   24 o   26.766   3.3422   8.0957   1.1893   7.4097   2.7095   8.6323   2.1197   25.073   5.5508   28.459   3.7241 -3.386238 6.684309 
1 1 1  -21   34   25 o   13.110   3.4301   1.2042   0.9537   3.1334   1.9292  -0.6820   1.8862   16.432   5.2265   9.7875   4.4436 6.644608 6.860195 
1 1 1  -21   34   26 o   13.924   3.7838   1.8999   1.0502   2.2917   2.1443   1.5237   2.0582   14.656   5.4624   13.192   5.2375 1.463572 7.567613 
1 1 1  -21   34   27 o   15.828   3.9522   2.9438   1.0999   3.2010   2.3747   2.7218   2.0490   16.344   5.7890   15.313   5.3821 1.031003 7.904364 
1 1 1  -21   34   28 f   10.748   2.9366   0.0333   0.7983   2.3040   1.5206  -2.4760   1.6804   14.111   4.6489   7.3842   3.5892 6.726915 5.873240 
1 1 1  -21   34   29 o   20.732   3.8162   5.4186   1.1281   5.2500   2.1750   5.6003   2.3439   20.485   5.2775   20.980   5.5137 -0.4953213 7.632332 
1 1 1  -21   34   30 o   12.916   3.8989   1.1384   1.2400   1.4162   2.0920   0.7342   3.0443   12.697   5.1889   13.135   5.8208 -0.4375105 7.797881 
1 1 1  -21   34   31 o   25.389   6.6094   0.0000   0.0000  ?   ?    9.3020   3.3884  ?   ?    25.389   6.6094      ?      ? 
1 1 1  -21   35    1 o   27.042   4.4060   7.9074   1.6220   9.8488   3.8123   6.4696   2.8232   29.803   6.5724   24.280   5.8699 5.522917 8.812087 
1 1 1  -21   35    2 o   25.807   4.6116   7.4098   1.6931   6.4051   3.4345   8.3866   3.3393   24.019   6.8265   27.594   6.2021 -3.574480 9.223203 
1 1 1  -21   35    3 o   28.001   3.9815   8.4834   1.5112   8.1193   2.7863   8.9149   3.3024   27.461   5.2608   28.542   5.9776 -1.080101 7.962899 
1 1 1  -21   35    4 o   16.113   4.5795   1.6094   1.5299   1.3701   2.5651   1.9630   3.7908   14.688   5.8421   17.537   7.0538 -2.848942 9.158929 
1 1 1  -21   35    5 o   19.243   4.0299   1.5254   1.5517  -3.9752   2.6419   9.3542   3.7601   9.4942   4.5876   28.991   6.6266 -19.49699 8.059707 
1 1 1  -21   35    6 o   66.369   3.1224   45.481   2.9204   43.656   5.5142   47.536   6.2085   65.044   4.2389   67.695   4.5857 -2.650925 6.244704 
1 1 1  -21   35    7 o   73.497   2.8557   55.633   2.9666   58.239   5.9843   53.072   5.8829   75.236   3.9770   71.758   4.0991 3.477821 5.711316 
1 1 1  -21   35    8 o   42.457   3.5857   19.035   2.1248   21.148   4.0888   16.749   4.4237   45.126   4.5305   39.788   5.5591 5.338089 7.171351 
1 1 1  -21   35    9 o   12.585   5.4658  -0.1382   2.5559  -0.1382   2.5559  ?   ?    12.585   5.4658  ?   ?       ?      ? 
1 1 1  -21   35   10 o   27.470   4.3222   7.8336   2.3747   7.8336   2.3747  ?   ?    27.470   4.3222  ?   ?       ?      ? 
1 1 1  -21   35   11 o   16.451   4.5539   2.9184   1.5483   2.9184   1.5483  ?   ?    16.451   4.5539  ?   ?       ?      ? 
1 1 1  -21   35   12 o   14.143   4.9906   1.9108   1.7633   1.9108   1.7633  ?   ?    14.143   4.9906  ?   ?       ?      ? 
1 1 1  -21   35   13 o   51.175   2.7373   26.662   2.8017   26.662   2.8017  ?   ?    51.175   2.7373  ?   ?       ?      ? 
1 1 1  -21   35   14 o   30.770   3.7889   9.8273   2.3316   9.8273   2.3316  ?   ?    30.770   3.7889  ?   ?       ?      ? 
1 1 1  -21   35   15 o   44.381   3.0145   20.198   2.6757   20.198   2.6757  ?   ?    44.381   3.0145  ?   ?       ?      ? 
1 1 1  -21   35   16 o   14.667   5.0018   2.1903   1.7603   2.1903   1.7603  ?   ?    14.667   5.0018  ?   ?       ?      ? 
1 1 1  -21   35   17 o   26.736   3.6826   7.4465   1.9692   7.4465   1.9692  ?   ?    26.736   3.6826  ?   ?       ?      ? 
1 1 1  -21   35   18 o   12.419   3.1893   1.2899   0.6151   0.6451   2.3808   1.5145   0.8294   12.926   5.4312   11.912   3.3449 1.013259 6.378556 
1 1 1  -21   35   19 o   33.445   1.8063   10.994   0.7669   13.225   2.2026   9.8027   1.1766   35.775   3.0784   31.115   1.8907 4.660809 3.612675 
1 1 1  -21   35   20 o   30.109   2.4777   9.0630   0.9106   11.010   2.7771   8.1131   1.3548   32.046   4.3329   28.173   2.4044 3.873610 4.955348 
1 1 1  -21   35   21 o   28.978   2.0892   8.6947   0.8544   9.0808   1.7940   8.3435   1.6312   29.563   3.0343   28.393   2.8726 1.170145 4.178374 
1 1 1  -21   35   22 o   17.966   3.2953   3.7046   0.8523   3.0474   1.8647   4.2578   1.5698   16.368   5.1287   19.564   4.1392 -3.195307 6.590680 
1 1 1  -21   35   23 o   25.026   2.6944   6.6801   0.9515   7.2929   2.0029   6.1256   1.8125   26.105   3.8363   23.946   3.7845 2.159328 5.388810 
1 1 1  -21   35   24 o   16.752   4.0208   3.0804   1.1087   4.7708   2.7279   1.9231   1.8678   19.682   6.2104   13.821   5.1086 5.861136 8.041548 
1 1 1  -21   35   25 o   32.922   2.3376   11.621   1.0732   10.073   2.2211   13.068   2.0767   30.579   3.6317   35.266   2.9443 -4.686920 4.675281 
1 1 1  -21   35   26 o   19.318   4.1515   4.6186   1.2676   6.4113   2.7310   3.0659   2.3654   22.501   5.9692   16.136   5.7714 6.364311 8.303070 
1 1 1  -21   35   27 o   11.097   3.4624  -0.1042   1.0768  -1.2595   2.0122   1.2257   2.3163   9.3270   4.3610   12.867   5.3792 -3.540139 6.924887 
1 1 1  -21   35   28 o   16.134   3.9923   3.1696   1.1327   3.5113   1.9968   2.7218   2.6173   16.850   5.3128   15.417   5.9606 1.432944 7.984677 
1 1 1  -21   35   29 f   11.117   3.4337   0.2372   1.0398  -0.5437   2.0613   1.0322   2.0982   10.095   4.5998   12.138   5.0994 -2.042892 6.867480 
1 1 1  -21   35   30 o   17.787   4.5197   4.4488   1.4510   4.5926   2.7279   4.2854   3.0996   18.137   6.2257   17.436   6.5538 0.7013226 9.039412 
1 1 1  -21   36    1 f   36.448   3.5522   13.989   1.8100   13.031   3.8461   14.841   3.4191   35.106   5.4780   37.791   4.5237 -2.685669 7.104373 
1 1 1  -21   36    2 o   29.017   4.2028   9.1925   1.6587   10.724   3.6311   7.9042   3.0536   31.250   6.0248   26.784   5.8613 4.465469 8.405522 
1 1 1  -21   36    3 o   11.492   3.8438  -4.0945   1.7147  -1.8586   3.1457  -6.7738   3.7693   12.289   5.6288   10.695   5.2360 1.594142 7.687574 
1 1 1  -21   36    4 o   17.939   4.9095   2.2463   1.8275   0.2980   3.4007   4.5097   3.9506   14.879   6.3800   20.999   7.4638 -6.119694 9.819031 
1 1 1  -21   36    5 o   23.338   5.2287   5.9231   2.0341   8.2452   3.9752   3.4898   4.1656   26.889   7.2328   19.787   7.5527 7.102491 10.45740 
1 1 1  -21   36    6 o   34.116   4.7049   13.346   2.0835   15.455   3.5574   10.365   5.0289   38.504   4.6195   29.727   8.1978 8.777273 9.409750 
1 1 1  -21   36    7 o   45.348   3.5724   21.643   2.2905   21.495   4.5158   21.796   4.6479   45.216   4.9936   45.480   5.1099 -0.2632446 7.144725 
1 1 1  -21   36    8 o   19.126   4.9075   3.1987   1.7778   5.9351   3.9199   0.9277   3.2532   23.006   7.4635   15.245   6.3743 7.760736 9.815038 
1 1 1  -21   36    9 o   39.389   2.3826   15.713   1.8770   15.713   1.8770  ?   ?    39.389   2.3826  ?   ?       ?      ? 
1 1 1  -21   36   10 o   47.778   2.2247   23.089   2.1258   23.089   2.1258  ?   ?    47.778   2.2247  ?   ?       ?      ? 
1 1 1  -21   36   11 o   7.4099   3.4984  -1.5299   1.3763  -1.5299   1.3763  ?   ?    7.4099   3.4984  ?   ?       ?      ? 
1 1 1  -21   36   12 o   32.361   3.7924   10.866   2.4545   10.866   2.4545  ?   ?    32.361   3.7924  ?   ?       ?      ? 
1 1 1  -21   36   13 o   30.856   3.7235   9.8888   2.2979   9.8888   2.2979  ?   ?    30.856   3.7235  ?   ?       ?      ? 
1 1 1  -21   36   14 o   45.189   2.6988   20.840   2.4392   20.840   2.4392  ?   ?    45.189   2.6988  ?   ?       ?      ? 
1 1 1  -21   36   15 o   12.801   4.9244   1.2964   1.7818   1.2964   1.7818  ?   ?    12.801   4.9244  ?   ?       ?      ? 
1 1 1  -21   36   16 o   38.048   3.6939   15.102   2.8109   15.102   2.8109  ?   ?    38.048   3.6939  ?   ?       ?      ? 
1 1 1  -21   36   17 o   38.479   3.5527   15.434   2.7341   15.434   2.7341  ?   ?    38.479   3.5527  ?   ?       ?      ? 
1 1 1  -21   36   18 o   20.700   4.8385   4.8046   1.9692   4.8046   1.9692  ?   ?    20.700   4.8385  ?   ?       ?      ? 
1 1 1  -21   36   19 o   9.2426   2.9120  -0.0450   0.5944  -0.1198   2.0982  -0.0154   0.8294   11.180   4.9035   7.3050   3.1422 3.875180 5.823904 
1 1 1  -21   36   20 o   11.409   2.5383   0.5772   0.6440  -1.9937   1.4008   2.7648   1.1919   6.9713   3.3625   15.847   3.8034 -8.875727 5.076626 
1 1 1  -21   36   21 o   12.355   2.9321   0.9147   0.7874  -1.7357   1.8401   2.8969   1.3763   8.6331   4.0669   16.077   4.2249 -7.443511 5.864224 
1 1 1  -21   36   22 o   11.888   2.7754   0.1851   0.7143  -2.3255   1.2442   3.5697   1.6773   6.1061   2.9946   17.670   4.6737 -11.56341 5.550765 
1 1 1  -21   36   23 o   22.464   3.5702   5.7464   1.0757   6.9304   2.6081   4.9152   1.8309   24.149   5.5184   20.779   4.5313 3.369852 7.140391 
1 1 1  -21   36   24 o   22.168   3.2793   5.6188   1.0207   7.8858   2.1995   3.6557   1.9046   26.800   4.1036   17.535   5.1163 9.264946 6.558671 
1 1 1  -21   36   25 o   13.874   3.9523   1.7067   1.1786   1.9354   2.6266   1.5206   2.1381   14.495   5.8544   13.253   5.3112 1.242060 7.904615 
1 1 1  -21   36   26 o   11.021   3.4663  -0.0134   1.0715   0.4393   2.3593  -0.3901   1.9630   11.926   5.2154   10.115   4.5673 1.811308 6.932588 
1 1 1  -21   36   27 o   11.231   3.3973   0.2097   0.9157  -0.9769   1.4930   2.0920   2.3685   8.1663   3.7943   14.296   5.6365 -6.129853 6.794557 
1 1 1  -21   36   28 o   12.833   3.6454   1.5261   1.0088   1.7111   1.8002   1.2902   2.2948   12.865   4.9497   12.802   5.3532 0.6295586E-01 7.290786 
1 1 1  -21   36   29 o   10.216   3.4138  -2.3194   1.2072  -4.7002   2.0337   1.1581   2.9706   7.0247   3.5077   13.407   5.8578 -6.382744 6.827672 
1 1 1  -21   37    1 f   35.465   3.3641   13.343   1.6586   15.756   3.2747   10.866   3.3608   38.935   4.2054   31.995   5.2519 6.939709 6.728158 
1 1 1  -21   37    2 o   48.153   2.7947   24.002   1.9009   24.511   3.7294   23.473   3.8769   48.725   3.8270   47.582   4.0739 1.142670 5.589490 
1 1 1  -21   37    3 o   15.821   4.7725   0.6518   1.8847   0.7741   3.6649   0.5222   3.8799   15.768   6.6872   15.873   6.8108 -0.1055393 9.544960 
1 1 1  -21   37    4 o   25.432   5.2036   7.4171   2.0643   9.9471   4.1042   4.8568   4.1533   29.416   7.0561   21.447   7.6499 7.969538 10.40722 
1 1 1  -21   37    5 o   15.657   4.7252  -0.2850   1.9810   2.6880   3.8676  -3.4068   4.0612   18.275   7.2034   13.039   6.1174 5.235055 9.450450 
1 1 1  -21   37    6 o   77.630   3.1542   62.655   3.4427   56.694   6.3560   69.701   7.5110   73.738   4.3098   81.523   4.6067 -7.784706 6.308457 
1 1 1  -21   37    7 f   49.405   3.0705   25.519   2.1404   27.230   4.2578   23.790   4.3039   51.158   4.1614   47.652   4.5159 3.505421 6.140950 
1 1 1  -21   37    8 o   31.391   4.9988   11.375   2.1657   11.517   4.3530   11.234   4.3100   31.591   7.0679   31.191   7.0709 0.3995457 9.997612 
1 1 1  -21   37    9 o   12.759   5.0718   1.0629   1.9323   1.0629   1.9323  ?   ?    12.759   5.0718  ?   ?       ?      ? 
1 1 1  -21   37   10 o   46.141   2.9228   21.777   2.6972   21.777   2.6972  ?   ?    46.141   2.9228  ?   ?       ?      ? 
1 1 1  -21   37   11 o   19.140   5.7330   4.0858   2.3654   4.0858   2.3654  ?   ?    19.140   5.7330  ?   ?       ?      ? 
1 1 1  -21   37   12 o   9.1073   4.2416  -1.5206   1.8801  -1.5206   1.8801  ?   ?    9.1073   4.2416  ?   ?       ?      ? 
1 1 1  -21   37   13 o   6.9764   3.3300  -1.6005   1.2872  -1.6005   1.2872  ?   ?    6.9764   3.3300  ?   ?       ?      ? 
1 1 1  -21   37   14 o   18.825   5.6074   3.9782   2.2671   3.9782   2.2671  ?   ?    18.825   5.6074  ?   ?       ?      ? 
1 1 1  -21   37   15 f   55.861   2.8432   32.029   3.1764   32.029   3.1764  ?   ?    55.861   2.8432  ?   ?       ?      ? 
1 1 1  -21   37   16 o   36.418   3.3404   13.772   2.4330   13.772   2.4330  ?   ?    36.418   3.3404  ?   ?       ?      ? 
1 1 1  -21   37   17 o   12.424   5.0799   0.8817   2.0060   0.8817   2.0060  ?   ?    12.424   5.0799  ?   ?       ?      ? 
1 1 1  -21   37   18 o   12.147   5.2577   0.1997   2.3501   0.1997   2.3501  ?   ?    12.147   5.2577  ?   ?       ?      ? 
1 1 1  -21   37   19 o   31.874   3.3588   10.654   2.1412   10.654   2.1412  ?   ?    31.874   3.3588  ?   ?       ?      ? 
1 1 1  -21   37   20 o   16.943   3.1856   3.2308   0.6869   2.1658   2.5283   3.6280   0.9431   15.113   5.8551   18.773   2.5118 -3.660584 6.371167 
1 1 1  -21   37   21 o   14.817   3.2393   2.4355   0.7539   2.0029   1.7725   2.7556   1.3117   13.945   4.9952   15.688   4.1255 -1.743452 6.478573 
1 1 1  -21   37   22 o   13.361   3.1661   1.4178   0.8671  -0.9185   1.9231   3.3362   1.5790   9.6463   4.4112   17.075   4.5430 -7.428881 6.332214 
1 1 1  -21   37   23 o   16.791   3.6043   3.3315   0.9304   3.2287   1.9507   3.4253   1.7787   16.528   5.2554   17.054   4.9341 -0.5253925 7.208680 
1 1 1  -21   37   24 o   14.728   3.4934   2.4048   0.8477   1.6957   1.4868   3.3454   1.9722   12.747   4.5741   16.710   5.2814 -3.963493 6.986761 
1 1 1  -21   37   25 f   19.349   4.2644   4.8869   1.2910   5.1671   2.6481   4.6203   2.5190   19.832   6.0914   18.866   5.9694 0.9666061 8.528712 
1 1 1  -21   37   26 o   15.792   3.9228   2.9297   1.0787   2.2088   1.9538   3.8185   2.4084   14.164   5.2270   17.420   5.8507 -3.256027 7.845546 
1 1 1  -21   37   27 o   14.670   3.6467   2.4937   0.9745   3.4621   1.9292   1.5053   1.9692   16.629   5.2179   12.711   5.0958 3.918264 7.293407 
1 1 1  -21   37   28 o   16.028   4.0993   3.1502   1.2472   4.5466   2.4975   1.7572   2.4914   18.409   5.9560   13.648   5.6340 4.760515 8.198541 
1 1 1  -21   38    1 o   27.612   4.9216   8.7478   2.0042   13.013   4.3162   5.0504   3.7417   33.849   6.6113   21.375   7.2925 12.47455 9.843292 
1 1 1  -21   38    2 o   28.605   4.7222   8.6157   2.2699   1.0107   4.0888   18.106   5.1026   16.597   7.0523   40.613   6.2819 -24.01587 9.444406 
1 1 1  -21   38    3 o   47.854   3.4783   24.328   2.3447   22.638   4.7770   25.958   4.6049   46.067   5.1848   49.641   4.6382 -3.574421 6.956696 
1 1 1  -21   38    4 o   13.920   4.4417  -0.9543   1.7393  -0.0399   2.7341  -2.5528   4.7800   12.990   5.6476   14.850   6.8572 -1.860000 8.883498 
1 1 1  -21   38    5 o   16.256   4.8996   0.5330   2.0259  -1.3609   3.9168   2.5620   4.1963   14.136   6.4136   18.376   7.4089 -4.239600 9.799278 
1 1 1  -21   38    6 o   23.374   4.5791   6.0865   1.8192   1.5452   3.9322   9.9963   3.3853   16.864   7.0267   29.884   5.8734 -13.02032 9.158119 
1 1 1  -21   38    7 f   13.571   4.4365  -2.4135   2.0217  -1.5544   3.8031  -3.3884   4.3162   13.726   6.2524   13.415   6.2959 0.3107786 8.873080 
1 1 1  -21   38    8 o   14.884   4.5234   0.2881   1.6671  -1.0967   2.8539   2.2333   4.0090   12.107   5.4848   17.661   7.1946 -5.554101 9.046886 
1 1 1  -21   38    9 o   16.696   5.7670   2.8907   2.3439   2.8907   2.3439  ?   ?    16.696   5.7670  ?   ?       ?      ? 
1 1 1  -21   38   10 o   14.211   5.4177   1.6988   2.1412   1.6988   2.1412  ?   ?    14.211   5.4177  ?   ?       ?      ? 
1 1 1  -21   38   11 o   36.091   3.1025   13.394   2.2395   13.394   2.2395  ?   ?    36.091   3.1025  ?   ?       ?      ? 
1 1 1  -21   38   12 o   22.143   4.5403   5.3760   1.9415   5.3760   1.9415  ?   ?    22.143   4.5403  ?   ?       ?      ? 
1 1 1  -21   38   13 o   26.553   4.9394   7.7967   2.5252   7.7967   2.5252  ?   ?    26.553   4.9394  ?   ?       ?      ? 
1 1 1  -21   38   14 o   24.417   5.4147   6.7615   2.5743   6.7615   2.5743  ?   ?    24.417   5.4147  ?   ?       ?      ? 
1 1 1  -21   38   15 o   30.987   3.2616   9.9656   2.0214   9.9656   2.0214  ?   ?    30.987   3.2616  ?   ?       ?      ? 
1 1 1  -21   38   16 o   15.811   5.8626   2.4883   2.4637   2.4883   2.4637  ?   ?    15.811   5.8626  ?   ?       ?      ? 
1 1 1  -21   38   17 f   14.335   5.1549   2.0767   1.8893   2.0767   1.8893  ?   ?    14.335   5.1549  ?   ?       ?      ? 
1 1 1  -21   38   18 o   44.190   2.6973   20.149   2.3839   20.149   2.3839  ?   ?    44.190   2.6973  ?   ?       ?      ? 
1 1 1  -21   38   19 o   19.123   6.1975   4.4022   2.7034   4.4022   2.7034  ?   ?    19.123   6.1975  ?   ?       ?      ? 
1 1 1  -21   38   20 o   30.089   3.9613   9.7259   2.3839   9.7259   2.3839  ?   ?    30.089   3.9613  ?   ?       ?      ? 
1 1 1  -21   38   21 o   28.624   2.2252   8.3210   0.7490   9.5232   2.3624   7.7629   1.0967   29.666   3.9816   27.581   1.9881 2.085087 4.450329 
1 1 1  -21   38   22 o   13.721   3.4022   2.0153   0.7969   2.0552   1.9415   1.9876   1.3517   14.039   5.2046   13.403   4.3831 0.6352453 6.804332 
1 1 1  -21   38   23 o   13.275   3.4044   1.6438   0.8981   0.2765   1.9845   2.7740   1.6404   11.122   4.8231   15.427   4.8058 -4.304398 6.808722 
1 1 1  -21   38   24 o   13.171   3.5246   1.4768   0.9790  -0.0614   1.9323   3.0566   1.9845   10.457   4.6354   15.886   5.3109 -5.428516 7.049298 
1 1 1  -21   38   25 o   10.441   3.1168  -1.4023   0.8618  -4.0427   1.4131   2.7249   2.2088   5.5742   2.8050   15.308   5.5669 -9.733424 6.233615 
1 1 1  -21   38   26 o   10.755   3.1013   0.7774   0.7418   1.1489   1.2319   0.2150   1.8647   10.934   4.1266   10.576   4.6308 0.3580484 6.202608 
1 1 1  -21   38   27 o   16.326   4.1009   3.4147   1.1896   3.4468   2.2641   3.3792   2.5068   16.403   5.6677   16.249   5.9284 0.1537685 8.201754 
1 1 1  -21   38   28 o   13.334   3.9540   1.5953   1.2730   0.9001   2.7156   2.2088   2.3962   12.649   5.5630   14.018   5.6205 -1.368354 7.908067 
1 1 1  -21   39    1 o   30.167   4.7356   10.566   1.9352   10.279   4.4329   10.789   3.4345   29.274   7.5298   31.060   5.7450 -1.785992 9.471202 
1 1 1  -21   39    2 o   19.165   5.3767   3.2183   2.1359   2.8232   3.8277   3.7171   4.8323   18.146   7.1619   20.184   8.0213 -2.037455 10.75333 
1 1 1  -21   39    3 o   22.932   5.5897   6.0602   2.2148   6.8137   4.0335   5.1425   4.9121   23.978   7.5491   21.886   8.2456 2.091524 11.17936 
1 1 1  -21   39    4 o   42.126   3.8261   19.205   2.2790   19.698   4.6172   18.724   4.5005   42.660   5.4116   41.593   5.4101 1.067013 7.652155 
1 1 1  -21   39    5 o   18.195   4.6764   3.2708   1.5551   2.2180   2.8293   4.5558   3.4529   16.083   6.2016   20.308   7.0010 -4.224396 9.352776 
1 1 1  -21   39    6 o   31.703   5.0735   11.784   2.1938   11.118   3.9291   12.626   4.9674   31.071   6.5297   32.335   7.7669 -1.264170 10.14701 
1 1 1  -21   39    7 o   21.785   5.1827   3.9076   2.2612  -1.8678   4.2148   10.592   4.8783   14.212   6.5120   29.358   8.0645 -15.14650 10.36549 
1 1 1  -21   39    8 o   40.479   4.1475   17.212   3.3577   17.212   3.3577  ?   ?    40.479   4.1475  ?   ?       ?      ? 
1 1 1  -21   39    9 o   24.506   5.2252   6.7092   2.4852   6.7092   2.4852  ?   ?    24.506   5.2252  ?   ?       ?      ? 
1 1 1  -21   39   10 o   42.444   2.4246   18.349   2.0582   18.349   2.0582  ?   ?    42.444   2.4246  ?   ?       ?      ? 
1 1 1  -21   39   11 o   13.098   4.7616   1.6005   1.6159   1.6005   1.6159  ?   ?    13.098   4.7616  ?   ?       ?      ? 
1 1 1  -21   39   12 o   32.113   3.5491   10.752   2.2794   10.752   2.2794  ?   ?    32.113   3.5491  ?   ?       ?      ? 
1 1 1  -21   39   13 o   16.072   4.6903   2.8539   1.6005   2.8539   1.6005  ?   ?    16.072   4.6903  ?   ?       ?      ? 
1 1 1  -21   39   14 o   11.441   4.6786   0.7035   1.7019   0.7035   1.7019  ?   ?    11.441   4.6786  ?   ?       ?      ? 
1 1 1  -21   39   15 o   20.308   5.9789   4.8568   2.5897   4.8568   2.5897  ?   ?    20.308   5.9789  ?   ?       ?      ? 
1 1 1  -21   39   16 o   5.6668   2.8146  -2.8539   1.2257  -2.8539   1.2257  ?   ?    5.6668   2.8146  ?   ?       ?      ? 
1 1 1  -21   39   17 o   33.889   4.0294   12.325   2.7310   12.325   2.7310  ?   ?    33.889   4.0294  ?   ?       ?      ? 
1 1 1  -21   39   18 o   10.414   4.5194   0.0676   1.7449   0.0676   1.7449  ?   ?    10.414   4.5194  ?   ?       ?      ? 
1 1 1  -21   39   19 o   11.667   4.8577   0.6789   1.8770   0.6789   1.8770  ?   ?    11.667   4.8577  ?   ?       ?      ? 
1 1 1  -21   39   20 o   11.435   5.0560  -0.0891   2.2794  -0.0891   2.2794  ?   ?    11.435   5.0560  ?   ?       ?      ? 
1 1 1  -21   39   21 o   18.759   5.5011   4.2824   2.1965   4.2824   2.1965  ?   ?    18.759   5.5011  ?   ?       ?      ? 
1 1 1  -21   39   22 o   37.884   1.7452   14.928   0.8318   14.733   2.2733   15.040   1.3117   37.330   3.0449   38.438   1.7063 -1.108143 3.490369 
1 1 1  -21   39   23 o   10.461   3.2061   0.2534   0.8449  -0.3564   2.2364   0.6236   1.3578   10.790   4.8735   10.132   4.1671 0.6587305 6.412150 
1 1 1  -21   39   24 o   17.511   3.5201   3.7098   0.9177   4.1687   1.8463   3.2563   1.8248   18.604   4.8955   16.418   5.0594 2.185459 7.040103 
1 1 1  -21   39   25 o   10.613   3.2283   0.3986   0.8374  -0.0860   1.4162   1.0998   2.0490   9.0300   3.9899   12.195   5.0763 -3.165298 6.456683 
1 1 1  -21   39   26 o   11.801   3.5586   0.7628   1.0222   1.6036   2.3654   0.1229   1.8002   13.319   5.4928   10.284   4.5259 3.035770 7.117200 
1 1 1  -21   39   27 o   14.785   3.8574   2.5100   1.1184   1.0076   2.1166   4.1933   2.3716   11.974   5.0804   17.595   5.8058 -5.620522 7.714772 
1 1 1  -21   40    1 o   16.205   4.6562   1.4926   1.7162  -0.2888   3.2471   3.4898   3.6403   13.670   6.0407   18.740   7.0874 -5.070072 9.312442 
1 1 1  -21   40    2 o   21.814   5.2126   4.9293   1.9004   2.0582   3.1334   9.3542   4.8292   16.210   6.4539   27.418   8.1873 -11.20775 10.42519 
1 1 1  -21   40    3 o   24.481   5.5757   6.8045   2.3464   2.8262   4.3131   11.551   5.1456   18.563   7.5001   30.399   8.2525 -11.83614 11.15147 
1 1 1  -21   40    4 o   38.053   4.4529   16.335   2.3440   14.792   4.4605   18.045   4.9398   35.877   6.4512   40.228   6.1397 -4.351002 8.905777 
1 1 1  -21   40    5 o   23.571   4.8681   6.2995   1.7130   9.4525   4.1226   4.0581   2.9307   28.012   7.2896   19.131   6.4540 8.880465 9.736129 
1 1 1  -21   40    6 o   41.238   3.5898   18.357   2.0109   18.263   3.4744   18.487   4.7739   41.612   4.1748   40.864   5.8411 0.7478790 7.179669 
1 1 1  -21   40    7 o   33.517   5.1423   13.569   2.3745   15.701   4.6571   11.351   4.8445   36.808   6.5621   30.227   7.9190 6.581469 10.28450 
1 1 1  -21   40    8 o   22.934   5.7085   6.0273   2.6112   6.0273   2.6112  ?   ?    22.934   5.7085  ?   ?       ?      ? 
1 1 1  -21   40    9 o   40.901   2.8879   17.197   2.3624   17.197   2.3624  ?   ?    40.901   2.8879  ?   ?       ?      ? 
1 1 1  -21   40   10 o   7.3141   3.4871  -1.6650   1.4008  -1.6650   1.4008  ?   ?    7.3141   3.4871  ?   ?       ?      ? 
1 1 1  -21   40   11 o   9.4432   4.3536  -1.2319   1.9169  -1.2319   1.9169  ?   ?    9.4432   4.3536  ?   ?       ?      ? 
1 1 1  -21   40   12 o   26.737   3.7399   7.5233   1.9999   7.5233   1.9999  ?   ?    26.737   3.7399  ?   ?       ?      ? 
1 1 1  -21   40   13 o   6.5509   3.1552  -1.7357   1.2227  -1.7357   1.2227  ?   ?    6.5509   3.1552  ?   ?       ?      ? 
1 1 1  -21   40   14 o   24.247   5.1304   6.7215   2.4115   6.7215   2.4115  ?   ?    24.247   5.1304  ?   ?       ?      ? 
1 1 1  -21   40   15 o   17.361   5.1977   3.4560   1.9446   3.4560   1.9446  ?   ?    17.361   5.1977  ?   ?       ?      ? 
1 1 1  -21   40   16 o   17.256   5.9932   3.4099   2.5344   3.4099   2.5344  ?   ?    17.256   5.9932  ?   ?       ?      ? 
1 1 1  -21   40   17 o   16.051   5.1604   2.9245   1.8770   2.9245   1.8770  ?   ?    16.051   5.1604  ?   ?       ?      ? 
1 1 1  -21   40   18 o   20.800   5.2060   5.0688   2.1627   5.0688   2.1627  ?   ?    20.800   5.2060  ?   ?       ?      ? 
1 1 1  -21   40   19 o   14.702   5.2093   2.3654   1.9231   2.3654   1.9231  ?   ?    14.702   5.2093  ?   ?       ?      ? 
1 1 1  -21   40   20 o   18.500   6.0308   4.2609   2.5590   4.2609   2.5590  ?   ?    18.500   6.0308  ?   ?       ?      ? 
1 1 1  -21   40   21 f   27.516   3.7289   8.2299   2.0521   8.2299   2.0521  ?   ?    27.516   3.7289  ?   ?       ?      ? 
1 1 1  -21   40   22 o   21.106   6.3773   5.9965   2.9184   5.9965   2.9184  ?   ?    21.106   6.3773  ?   ?       ?      ? 
1 1 1  -21   40   23 o   16.382   3.2475   3.0972   0.7139   2.9983   2.2702   3.1427   1.0414   15.843   5.6553   16.921   3.1940 -1.077566 6.494935 
1 1 1  -21   40   24 o   18.745   3.7847   4.4911   1.1290   6.0457   2.1350   2.7464   2.3962   22.284   4.9222   15.207   5.7505 7.076753 7.569400 
1 1 1  -21   40   25 o   11.129   3.4992   0.0890   1.1049  -0.3041   2.1443   0.5069   2.2794   10.525   4.7619   11.732   5.1284 -1.206768 6.998317 
1 1 1  -21   40   26 f   16.664   3.9416   3.3382   1.1183   1.3763   1.8893   6.1839   2.7402   12.235   4.9553   21.094   6.1311 -8.859607 7.883272 
1 1 1  -21   41    1 o   19.882   5.2584   4.0021   2.0318   1.9661   3.7755   6.3744   4.3991   16.823   6.9388   22.942   7.9029 -6.119371 10.51680 
1 1 1  -21   41    2 o   16.436   4.9634   0.8405   2.1112   2.5897   3.8246  -1.3148   4.7124   17.613   7.0847   15.259   6.9533 2.353507 9.926797 
1 1 1  -21   41    3 o   33.747   4.5527   13.134   1.8277   13.176   2.7924   13.056   5.2900   35.386   3.9457   32.109   8.2060 3.277405 9.105339 
1 1 1  -21   41    4 o   23.456   5.7289   6.6928   2.2816   5.9535   4.0858   7.6278   5.1671   22.312   7.6204   24.600   8.5562 -2.287870 11.45772 
1 1 1  -21   41    5 o   16.565   4.4712   1.7703   1.6584  -1.5821   3.6925   4.5035   3.0106   13.310   6.0972   19.821   6.5413 -6.511638 8.942327 
1 1 1  -21   41    6 o   22.410   5.5142   5.9925   2.1813   7.0349   4.0059   4.7462   4.7892   23.928   7.5211   20.891   8.0659 3.037247 11.02840 
1 1 1  -21   41    7 o   20.068   5.2845   4.4139   2.0033   3.7355   3.7786   5.1794   4.2639   18.962   7.2063   21.175   7.7313 -2.212772 10.56896 
1 1 1  -21   41    8 o   33.764   3.7668   11.981   2.5436   11.981   2.5436  ?   ?    33.764   3.7668  ?   ?       ?      ? 
1 1 1  -21   41    9 o   16.218   4.9738   2.9184   1.7664   2.9184   1.7664  ?   ?    16.218   4.9738  ?   ?       ?      ? 
1 1 1  -21   41   10 o   26.102   4.9632   7.6431   2.4975   7.6431   2.4975  ?   ?    26.102   4.9632  ?   ?       ?      ? 
1 1 1  -21   41   11 o   15.856   5.9586   2.4945   2.5620   2.4945   2.5620  ?   ?    15.856   5.9586  ?   ?       ?      ? 
1 1 1  -21   41   12 o   26.638   3.7942   7.5295   2.0214   7.5295   2.0214  ?   ?    26.638   3.7942  ?   ?       ?      ? 
1 1 1  -21   41   13 o   13.836   5.6412   1.3394   2.4668   1.3394   2.4668  ?   ?    13.836   5.6412  ?   ?       ?      ? 
1 1 1  -21   41   14 o   6.0847   3.0341  -3.7263   1.4961  -3.7263   1.4961  ?   ?    6.0847   3.0341  ?   ?       ?      ? 
1 1 1  -21   41   15 o   15.205   5.9874   2.1443   2.6696   2.1443   2.6696  ?   ?    15.205   5.9874  ?   ?       ?      ? 
1 1 1  -21   41   16 o   15.326   6.0377   2.1750   2.7156   2.1750   2.7156  ?   ?    15.326   6.0377  ?   ?       ?      ? 
1 1 1  -21   41   17 o   14.811   5.0669   2.4207   1.8063   2.4207   1.8063  ?   ?    14.811   5.0669  ?   ?       ?      ? 
1 1 1  -21   41   18 o   15.051   5.9421   2.2241   2.6358   2.2241   2.6358  ?   ?    15.051   5.9421  ?   ?       ?      ? 
1 1 1  -21   41   19 o   18.181   6.0163   4.1073   2.5467   4.1073   2.5467  ?   ?    18.181   6.0163  ?   ?       ?      ? 
1 1 1  -21   41   20 o   6.2306   3.1142  -4.0919   1.6220  -4.0919   1.6220  ?   ?    6.2306   3.1142  ?   ?       ?      ? 
1 1 1  -21   41   21 o   15.998   5.9491   3.0996   2.5405   3.0996   2.5405  ?   ?    15.998   5.9491  ?   ?       ?      ? 
1 1 1  -21   41   22 o   13.346   5.3884   1.5852   2.2241   1.5852   2.2241  ?   ?    13.346   5.3884  ?   ?       ?      ? 
1 1 1  -21   41   23 o   8.4782   4.1004  -2.6296   2.1289  -2.6296   2.1289  ?   ?    8.4782   4.1004  ?   ?       ?      ? 
1 1 1  -21   41   24 o   21.585   6.4204   6.4788   2.9737   6.4788   2.9737  ?   ?    21.585   6.4204  ?   ?       ?      ? 
1 1 1  -21   41   25 o   11.046   4.7507   0.6021   1.8954   0.6021   1.8954  ?   ?    11.046   4.7507  ?   ?       ?      ? 
1 1 1  -21   42    1 o   28.574   5.4529   10.591   2.5124   14.988   4.5896   5.2715   5.5511   35.505   6.7080   21.644   8.5987 13.86058 10.90572 
1 1 1  -21   42    2 o   14.323   4.6187  -2.0586   2.1804   0.8079   3.8676  -5.7631   4.9981   15.584   6.7452   13.062   6.3113 2.521882 9.237390 
1 1 1  -21   42    3 o   21.590   5.6812   4.8910   2.4308   1.2780   4.4206   9.3051   5.4006   16.773   7.2349   26.407   8.7612 -9.633883 11.36231 
1 1 1  -21   42    4 o   38.449   3.3014   15.963   1.7355   15.815   3.0290   16.162   4.0643   38.671   3.9163   38.228   5.3159 0.4436607 6.602727 
1 1 1  -21   42    5 o   42.920   4.1698   20.653   2.5056   16.825   4.5650   25.310   5.5542   38.531   5.9238   47.308   5.8702 -8.777241 8.339674 
1 1 1  -21   42    6 o   25.590   5.7711   8.4722   2.3253   7.4434   4.2056   9.7444   5.2009   24.207   7.7185   26.972   8.5817 -2.764254 11.54216 
1 1 1  -21   42    7 o   14.775   4.4656   0.9376   1.6307   0.5929   2.9399   1.3670   3.6618   13.783   5.9219   15.767   6.6855 -1.983562 8.931121 
1 1 1  -21   42    8 o   25.126   4.0591   6.7400   2.0398   6.7400   2.0398  ?   ?    25.126   4.0591  ?   ?       ?      ? 
1 1 1  -21   42    9 o   20.294   5.6228   4.8292   2.3593   4.8292   2.3593  ?   ?    20.294   5.6228  ?   ?       ?      ? 
1 1 1  -21   42   10 o   13.770   5.4976   1.4838   2.2794   1.4838   2.2794  ?   ?    13.770   5.4976  ?   ?       ?      ? 
1 1 1  -21   42   11 o   19.839   4.9565   4.5220   1.9630   4.5220   1.9630  ?   ?    19.839   4.9565  ?   ?       ?      ? 
1 1 1  -21   42   12 o   19.277   6.2860   4.4790   2.7802   4.4790   2.7802  ?   ?    19.277   6.2860  ?   ?       ?      ? 
1 1 1  -21   42   13 o   11.866   4.9645   0.6789   1.9753   0.6789   1.9753  ?   ?    11.866   4.9645  ?   ?       ?      ? 
1 1 1  -21   42   14 o   13.833   5.2354   1.8155   1.9876   1.8155   1.9876  ?   ?    13.833   5.2354  ?   ?       ?      ? 
1 1 1  -21   42   15 o   15.595   5.9218   2.5006   2.5498   2.5006   2.5498  ?   ?    15.595   5.9218  ?   ?       ?      ? 
1 1 1  -21   42   16 o   29.355   3.8825   9.3358   2.2794   9.3358   2.2794  ?   ?    29.355   3.8825  ?   ?       ?      ? 
1 1 1  -21   42   17 o   16.206   6.0417   2.9829   2.6235   2.9829   2.6235  ?   ?    16.206   6.0417  ?   ?       ?      ? 
1 1 1  -21   42   18 o   28.230   3.6074   8.6047   2.0367   8.6047   2.0367  ?   ?    28.230   3.6074  ?   ?       ?      ? 
1 1 1  -21   42   19 o   13.952   5.3138   2.0398   2.0582   2.0398   2.0582  ?   ?    13.952   5.3138  ?   ?       ?      ? 
1 1 1  -21   42   20 o   26.560   5.1516   8.5402   2.6388   8.5402   2.6388  ?   ?    26.560   5.1516  ?   ?       ?      ? 
1 1 1  -21   42   21 o   13.349   4.9647   1.8924   1.7695   1.8924   1.7695  ?   ?    13.349   4.9647  ?   ?       ?      ? 
1 1 1  -21   42   22 o   12.960   5.5645   1.0967   2.5928   1.0967   2.5928  ?   ?    12.960   5.5645  ?   ?       ?      ? 
1 1 1  -21   42   23 o   9.1954   4.3368  -1.5852   2.1043  -1.5852   2.1043  ?   ?    9.1954   4.3368  ?   ?       ?      ? 
1 1 1  -21   42   24 o   12.605   4.8198   1.7019   1.6988   1.7019   1.6988  ?   ?    12.605   4.8198  ?   ?       ?      ? 
1 1 1  -21   43    1 o   20.641   5.2038   4.7470   2.1181   7.0902   3.5451   1.2687   5.2623   23.808   6.9910   17.474   7.7100 6.333410 10.40759 
1 1 1  -21   43    2 o   16.355   4.7139   1.3932   1.8150   4.8722   4.0028  -1.4930   3.3208   20.249   7.4798   12.461   5.7391 7.788173 9.427883 
1 1 1  -21   43    3 o   30.879   5.3897   12.207   2.3027   11.969   4.0366   12.525   5.3606   31.397   6.6335   30.361   8.4966 1.036791 10.77934 
1 1 1  -21   43    4 o   20.700   5.1971   5.0938   1.9934   3.2133   4.3407   6.6908   3.6864   18.378   7.4864   23.022   7.2107 -4.644606 10.39427 
1 1 1  -21   43    5 o   24.471   5.2195   7.7224   2.0440   9.1546   3.4437   5.6310   5.0289   27.525   6.3756   21.416   8.2659 6.109764 10.43901 
1 1 1  -21   43    6 o   14.195   4.7058  -2.7210   2.2735  -5.1364   3.9444   0.5652   5.3668   11.387   5.5234   17.004   7.6204 -5.617695 9.411592 
1 1 1  -21   43    7 o   32.664   4.1005   11.459   2.6788   11.459   2.6788  ?   ?    32.664   4.1005  ?   ?       ?      ? 
1 1 1  -21   43    8 o   12.210   4.7333   1.2319   1.6527   1.2319   1.6527  ?   ?    12.210   4.7333  ?   ?       ?      ? 
1 1 1  -21   43    9 o   15.198   5.9795   2.1228   2.6604   2.1228   2.6604  ?   ?    15.198   5.9795  ?   ?       ?      ? 
1 1 1  -21   43   10 o   6.5748   3.2283  -2.7095   1.4531  -2.7095   1.4531  ?   ?    6.5748   3.2283  ?   ?       ?      ? 
1 1 1  -21   43   11 o   8.9555   4.2585  -2.1320   2.0736  -2.1320   2.0736  ?   ?    8.9555   4.2585  ?   ?       ?      ? 
1 1 1  -21   43   12 o   16.034   5.9575   2.7187   2.5467   2.7187   2.5467  ?   ?    16.034   5.9575  ?   ?       ?      ? 
1 1 1  -21   43   13 o   10.323   4.4134   0.2427   1.6189   0.2427   1.6189  ?   ?    10.323   4.4134  ?   ?       ?      ? 
1 1 1  -21   43   14 o   15.747   6.0037   2.6327   2.6296   2.6327   2.6296  ?   ?    15.747   6.0037  ?   ?       ?      ? 
1 1 1  -21   43   15 o   14.832   5.4190   2.3962   2.0951   2.3962   2.0951  ?   ?    14.832   5.4190  ?   ?       ?      ? 
1 1 1  -21   43   16 o   7.4833   3.6858  -3.6250   1.9507  -3.6250   1.9507  ?   ?    7.4833   3.6858  ?   ?       ?      ? 
1 1 1  -21   43   17 o   9.9262   4.3961  -0.1475   1.7326  -0.1475   1.7326  ?   ?    9.9262   4.3961  ?   ?       ?      ? 
1 1 1  -21   43   18 o   13.905   5.8121   1.6005   2.7034   1.6005   2.7034  ?   ?    13.905   5.8121  ?   ?       ?      ? 
1 1 1  -21   43   19 o   9.6508   4.2329   0.0123   1.5636   0.0123   1.5636  ?   ?    9.6508   4.2329  ?   ?       ?      ? 
1 1 1  -21   43   20 o   17.708   5.6692   3.9936   2.2671   3.9936   2.2671  ?   ?    17.708   5.6692  ?   ?       ?      ? 
1 1 1  -21   43   21 o   15.450   5.6206   2.9276   2.2518   2.9276   2.2518  ?   ?    15.450   5.6206  ?   ?       ?      ? 
1 1 1  -21   43   22 o   18.102   5.1608   4.1349   1.9599   4.1349   1.9599  ?   ?    18.102   5.1608  ?   ?       ?      ? 
1 1 1  -21   43   23 f   19.035   5.5510   4.8169   2.2426   4.8169   2.2426  ?   ?    19.035   5.5510  ?   ?       ?      ? 
1 1 1  -21   44    1 o   23.973   5.5534   7.6445   2.3713   10.411   4.3100   4.2609   5.2715   28.166   7.5110   19.780   8.1820 8.386297 11.10681 
1 1 1  -21   44    2 o   14.535   4.4666   0.7481   1.6879   1.0721   2.9368   0.3103   3.9690   14.153   5.9936   14.917   6.6240 -0.7638893 8.933117 
1 1 1  -21   44    3 o   15.124   4.8479  -1.2484   2.3208  -4.7155   4.4759   2.4852   4.8200   12.438   6.0021   17.809   7.6147 -5.371099 9.695800 
1 1 1  -21   44    4 o   32.590   4.7393   13.067   2.1165   12.709   4.7063   13.360   3.8461   31.120   7.6137   34.061   5.6460 -2.941172 9.478681 
1 1 1  -21   44    5 o   18.925   5.3016   3.9250   1.9751   3.5420   3.1027   4.5957   5.4344   17.716   6.5771   20.134   8.3167 -2.417789 10.60313 
1 1 1  -21   44    6 o   16.795   5.2456   1.2615   2.4146   0.3348   4.4083   2.3839   5.3391   15.486   6.9240   18.104   7.8818 -2.618738 10.49115 
1 1 1  -21   44    7 f   7.0657   3.4558  -2.8570   1.6312  -2.8570   1.6312  ?   ?    7.0657   3.4558  ?   ?       ?      ? 
1 1 1  -21   44    8 o   18.330   4.9996   3.8891   1.8831   3.8891   1.8831  ?   ?    18.330   4.9996  ?   ?       ?      ? 
1 1 1  -21   44    9 o   27.663   5.1178   8.7798   2.7249   8.7798   2.7249  ?   ?    27.663   5.1178  ?   ?       ?      ? 
1 1 1  -21   44   10 o   11.103   4.5149   0.7588   1.5759   0.7588   1.5759  ?   ?    11.103   4.5149  ?   ?       ?      ? 
1 1 1  -21   44   11 o   20.173   5.7160   4.9336   2.4115   4.9336   2.4115  ?   ?    20.173   5.7160  ?   ?       ?      ? 
1 1 1  -21   44   12 o   33.433   3.4686   11.929   2.3194   11.929   2.3194  ?   ?    33.433   3.4686  ?   ?       ?      ? 
1 1 1  -21   44   13 o   18.927   6.3482   4.5220   2.8355   4.5220   2.8355  ?   ?    18.927   6.3482  ?   ?       ?      ? 
1 1 1  -21   44   14 f   8.6427   3.8922  -0.4393   1.4162  -0.4393   1.4162  ?   ?    8.6427   3.8922  ?   ?       ?      ? 
1 1 1  -21   44   15 o   32.855   4.3899   12.098   2.8846   12.098   2.8846  ?   ?    32.855   4.3899  ?   ?       ?      ? 
1 1 1  -21   44   16 o   15.496   5.5526   2.8324   2.1903   2.8324   2.1903  ?   ?    15.496   5.5526  ?   ?       ?      ? 
1 1 1  -21   44   17 o   18.610   6.2197   4.5742   2.7218   4.5742   2.7218  ?   ?    18.610   6.2197  ?   ?       ?      ? 
1 1 1  -21   44   18 o   12.362   5.1151   1.1028   2.0613   1.1028   2.0613  ?   ?    12.362   5.1151  ?   ?       ?      ? 
1 1 1  -21   44   19 o   11.857   5.0213   0.8540   2.0613   0.8540   2.0613  ?   ?    11.857   5.0213  ?   ?       ?      ? 
1 1 1  -21   44   20 f   18.054   6.2071   4.4083   2.7126   4.4083   2.7126  ?   ?    18.054   6.2071  ?   ?       ?      ? 
1 1 1  -21   44   21 o   10.778   4.6526   0.4577   1.8309   0.4577   1.8309  ?   ?    10.778   4.6526  ?   ?       ?      ? 
1 1 1  -21   45    1 f   20.008   5.8164   4.4837   2.6301   3.4345   4.8845   5.7078   5.6986   18.725   7.8187   21.291   8.6133 -2.566540 11.63277 
1 1 1  -21   45    2 o   25.464   5.6511   8.7963   2.2548   10.119   4.8691   7.6554   4.1994   26.994   8.2536   23.934   7.7211 3.059584 11.30212 
1 1 1  -21   45    3 o   17.574   5.2321   2.6723   1.9348   2.1965   2.8508   3.6772   6.0211   15.504   6.1613   19.643   8.4580 -4.138851 10.46417 
1 1 1  -21   45    4 o   22.229   5.4684   6.0350   2.2520   10.571   4.9367   2.2303   4.1411   27.554   8.2881   16.905   7.1359 10.64843 10.93680 
1 1 1  -21   45    5 o   29.149   6.0110   12.091   2.6672   13.351   5.0504   10.681   5.6525   31.413   8.0120   26.885   8.9632 4.527691 12.02206 
1 1 1  -21   45    6 o   21.444   5.7592   6.0474   2.3979   7.0779   5.1855   5.1610   4.4605   22.599   8.4803   20.289   7.7948 2.310730 11.51840 
1 1 1  -21   45    7 o   8.4921   3.9506  -1.1674   1.6251  -1.1674   1.6251  ?   ?    8.4921   3.9506  ?   ?       ?      ? 
1 1 1  -21   45    8 o   7.5810   3.7415  -4.0980   2.0675  -4.0980   2.0675  ?   ?    7.5810   3.7415  ?   ?       ?      ? 
1 1 1  -21   45    9 o   10.977   5.0111  -0.8847   2.4699  -0.8847   2.4699  ?   ?    10.977   5.0111  ?   ?       ?      ? 
1 1 1  -21   45   10 o   13.824   5.2018   1.9354   1.9538   1.9354   1.9538  ?   ?    13.824   5.2018  ?   ?       ?      ? 
1 1 1  -21   45   11 f   12.052   5.2963   0.2120   2.4576   0.2120   2.4576  ?   ?    12.052   5.2963  ?   ?       ?      ? 
1 1 1  -21   45   12 o   10.274   4.1770   0.6666   1.3486   0.6666   1.3486  ?   ?    10.274   4.1770  ?   ?       ?      ? 
1 1 1  -21   45   13 o   9.5610   4.4794  -1.4868   2.1504  -1.4868   2.1504  ?   ?    9.5610   4.4794  ?   ?       ?      ? 
1 1 1  -21   45   14 o   26.350   4.3252   7.8305   2.2794   7.8305   2.2794  ?   ?    26.350   4.3252  ?   ?       ?      ? 
1 1 1  -21   45   15 o   22.644   6.2405   6.8168   2.9153   6.8168   2.9153  ?   ?    22.644   6.2405  ?   ?       ?      ? 
1 1 1  -21   45   16 o   14.477   5.9089   1.9722   2.7095   1.9722   2.7095  ?   ?    14.477   5.9089  ?   ?       ?      ? 
1 1 1  -21   45   17 o   10.431   4.5270   0.2611   1.7510   0.2611   1.7510  ?   ?    10.431   4.5270  ?   ?       ?      ? 
1 1 1  -21   45   18 o   9.8538   4.6278  -1.4930   2.3470  -1.4930   2.3470  ?   ?    9.8538   4.6278  ?   ?       ?      ? 
1 1 1  -21   45   19 o   11.220   4.9301   0.3164   2.1289   0.3164   2.1289  ?   ?    11.220   4.9301  ?   ?       ?      ? 
1 1 1  -21   45   20 o   8.8708   4.2509  -2.0797   2.1504  -2.0797   2.1504  ?   ?    8.8708   4.2509  ?   ?       ?      ? 
1 1 1  -21   46    1 o   51.504   4.4875   32.605   3.0965   33.436   5.3729   31.476   7.3083   54.152   4.9610   48.856   7.4794 5.295841 8.975101 
1 1 1  -21   46    2 o   26.579   5.9124   10.523   2.5246   9.4310   5.6156   11.416   4.5865   24.577   8.8824   28.581   7.8057 -4.004604 11.82475 
1 1 1  -21   46    3 o   15.965   5.0739   0.4990   2.4500   2.5774   4.7831  -1.6835   5.0227   17.370   7.5095   14.559   6.8254 2.810838 10.14783 
1 1 1  -21   46    4 o   53.026   3.8960   32.995   2.8891   32.794   6.2454   33.168   5.3760   52.168   5.9858   53.884   4.9885 -1.715919 7.791984 
1 1 1  -21   46    5 f   20.780   5.8091   5.9855   2.5199   5.4774   4.8937   6.5249   5.1947   20.218   8.0604   21.342   8.3672 -1.124174 11.61810 
1 1 1  -21   46    6 o   15.114   5.9406   2.2979   2.6235   2.2979   2.6235  ?   ?    15.114   5.9406  ?   ?       ?      ? 
1 1 1  -21   46    7 o   19.725   5.5124   4.7555   2.2579   4.7555   2.2579  ?   ?    19.725   5.5124  ?   ?       ?      ? 
1 1 1  -21   46    8 o   17.763   5.8283   3.8707   2.3900   3.8707   2.3900  ?   ?    17.763   5.8283  ?   ?       ?      ? 
1 1 1  -21   46    9 o   17.583   5.6648   3.7786   2.2610   3.7786   2.2610  ?   ?    17.583   5.6648  ?   ?       ?      ? 
1 1 1  -21   46   10 o   17.125   6.4386   3.5267   2.9921   3.5267   2.9921  ?   ?    17.125   6.4386  ?   ?       ?      ? 
1 1 1  -21   46   11 o   8.5602   3.9915  -1.1397   1.6712  -1.1397   1.6712  ?   ?    8.5602   3.9915  ?   ?       ?      ? 
1 1 1  -21   46   12 o   22.752   5.4952   6.4666   2.4760   6.4666   2.4760  ?   ?    22.752   5.4952  ?   ?       ?      ? 
1 1 1  -21   46   13 f   22.269   5.1187   6.0518   2.2333   6.0518   2.2333  ?   ?    22.269   5.1187  ?   ?       ?      ? 
1 1 1  -21   46   14 o   14.190   6.1040   1.3578   3.1304   1.3578   3.1304  ?   ?    14.190   6.1040  ?   ?       ?      ? 
1 1 1  -21   46   15 o   20.510   5.2381   5.2101   2.1565   5.2101   2.1565  ?   ?    20.510   5.2381  ?   ?       ?      ? 
1 1 1  -21   46   16 o   18.615   6.3551   4.7462   2.8416   4.7462   2.8416  ?   ?    18.615   6.3551  ?   ?       ?      ? 
1 1 1  -21   46   17 o   8.6862   4.1968  -2.5989   2.2088  -2.5989   2.2088  ?   ?    8.6862   4.1968  ?   ?       ?      ? 
1 1 1  -21   46   18 o   23.191   5.0229   6.6478   2.2641   6.6478   2.2641  ?   ?    23.191   5.0229  ?   ?       ?      ? 
1 1 1  -21   46   19 o   12.288   5.5288   0.3656   2.8508   0.3656   2.8508  ?   ?    12.288   5.5288  ?   ?       ?      ? 
1 1 1  -21   47    1 o   29.286   5.8496   11.954   2.3665   8.1070   3.7294   18.635   6.4758   24.267   7.1844   34.306   9.2333 -10.03905 11.69912 
1 1 1  -21   47    2 o   12.334   4.2453  -4.8231   2.3138  -4.4114   5.1855  -5.1548   4.1779   13.234   6.4004   11.433   5.5789 1.801023 8.490556 
1 1 1  -21   47    3 o   17.537   5.5232   2.3979   2.7074   0.7772   4.8538   4.4421   6.1225   15.775   7.1494   19.298   8.4207 -3.522599 11.04636 
1 1 1  -21   47    4 o   13.415   4.3467  -0.5811   1.8618  -0.8847   3.5021  -0.2365   3.9752   12.816   5.8991   14.013   6.3857 -1.196957 8.693436 
1 1 1  -21   47    5 o   23.138   6.2159   8.5835   2.8267   6.9949   5.5142   10.254   5.7999   21.435   8.5529   24.841   9.0221 -3.406174 12.43187 
1 1 1  -21   47    6 o   31.407   4.1864   10.961   2.6296   10.961   2.6296  ?   ?    31.407   4.1864  ?   ?       ?      ? 
1 1 1  -21   47    7 o   14.446   5.3517   2.2856   2.0521   2.2856   2.0521  ?   ?    14.446   5.3517  ?   ?       ?      ? 
1 1 1  -21   47    8 o   15.192   5.7902   2.5866   2.4453   2.5866   2.4453  ?   ?    15.192   5.7902  ?   ?       ?      ? 
1 1 1  -21   47    9 o   26.471   4.1489   7.8643   2.1965   7.8643   2.1965  ?   ?    26.471   4.1489  ?   ?       ?      ? 
1 1 1  -21   47   10 o   16.261   6.1493   3.2225   2.7402   3.2225   2.7402  ?   ?    16.261   6.1493  ?   ?       ?      ? 
1 1 1  -21   47   11 o   26.431   3.9111   7.7261   2.0675   7.7261   2.0675  ?   ?    26.431   3.9111  ?   ?       ?      ? 
1 1 1  -21   47   12 o   21.539   6.4591   6.2239   3.0013   6.2239   3.0013  ?   ?    21.539   6.4591  ?   ?       ?      ? 
1 1 1  -21   47   13 o   12.685   5.2788   1.2227   2.2149   1.2227   2.2149  ?   ?    12.685   5.2788  ?   ?       ?      ? 
1 1 1  -21   47   14 o   13.949   5.4465   2.0982   2.1965   2.0982   2.1965  ?   ?    13.949   5.4465  ?   ?       ?      ? 
1 1 1  -21   47   15 o   19.446   7.0902   5.5849   3.5850   5.5849   3.5850  ?   ?    19.446   7.0902  ?   ?       ?      ? 
1 1 1  -21   47   16 o   22.384   5.3433   6.3498   2.3624   6.3498   2.3624  ?   ?    22.384   5.3433  ?   ?       ?      ? 
1 1 1  -21   47   17 f   12.258   5.7035  -0.6420   3.3884  -0.6420   3.3884  ?   ?    12.258   5.7035  ?   ?       ?      ? 
1 1 1  -21   48    1 o   19.217   5.6795   5.3870   2.5792   5.3914   4.8968   5.3821   5.4497   19.225   7.9113   19.209   8.1510 0.1612663E-01 11.35907 
1 1 1  -21   48    2 o   23.528   4.6576   7.6961   2.1981   12.340   3.4529  -0.4393   6.0488   31.429   5.7034   15.627   7.3651 15.80185 9.315211 
1 1 1  -21   48    3 o   20.475   5.6554   5.5078   2.7819   11.173   5.3330  -0.6697   5.8153   25.631   8.7062   15.320   7.2207 10.31103 11.31087 
1 1 1  -21   48    4 o   24.364   5.3059   9.1578   2.1981   10.512   3.3946   6.6693   6.2362   28.482   6.1345   20.246   8.6590 8.236153 10.61186 
1 1 1  -21   48    5 o   22.958   5.1284   6.4297   2.2948   6.4297   2.2948  ?   ?    22.958   5.1284  ?   ?       ?      ? 
1 1 1  -21   48    6 o   11.597   5.2668  -0.3809   2.6542  -0.3809   2.6542  ?   ?    11.597   5.2668  ?   ?       ?      ? 
1 1 1  -21   48    7 o   14.421   5.7189   2.1258   2.4515   2.1258   2.4515  ?   ?    14.421   5.7189  ?   ?       ?      ? 
1 1 1  -21   48    8 o   33.011   4.3459   12.300   2.8692   12.300   2.8692  ?   ?    33.011   4.3459  ?   ?       ?      ? 
1 1 1  -21   48    9 o   8.6533   3.9406  -0.6052   1.5084  -0.6052   1.5084  ?   ?    8.6533   3.9406  ?   ?       ?      ? 
1 1 1  -21   48   10 o   20.215   5.8747   5.3238   2.5160   5.3238   2.5160  ?   ?    20.215   5.8747  ?   ?       ?      ? 
1 1 1  -21   48   11 o   16.438   5.6340   3.4222   2.2333   3.4222   2.2333  ?   ?    16.438   5.6340  ?   ?       ?      ? 
1 1 1  -21   48   12 o   11.371   5.1421  -0.1812   2.4975  -0.1812   2.4975  ?   ?    11.371   5.1421  ?   ?       ?      ? 
1 1 1  -21   48   13 o   24.244   6.0505   7.8182   2.9276   7.8182   2.9276  ?   ?    24.244   6.0505  ?   ?       ?      ? 
1 1 1  -21   48   14 o   15.399   5.4500   2.9460   2.1043   2.9460   2.1043  ?   ?    15.399   5.4500  ?   ?       ?      ? 
1 1 1  -21   48   15 o   8.3625   4.0797  -3.0904   2.2303  -3.0904   2.2303  ?   ?    8.3625   4.0797  ?   ?       ?      ? 
1 1 1  -21   49    1 o   17.039   5.0515   2.8605   1.9062   7.4926   5.1425   0.1321   3.0290   21.378   8.3365   12.700   5.7072 8.678494 10.10296 
1 1 1  -21   49    2 o   17.918   5.0463   3.5974   2.1490   6.6724   3.9506  -0.0707   4.7124   21.165   7.4698   14.670   6.7871 6.495328 10.09268 
1 1 1  -21   49    3 o   17.877   5.6995   3.3105   3.0663   4.1441   5.7539   2.3593   6.5649   18.297   8.0688   17.458   8.0517 0.8386898 11.39892 
1 1 1  -21   49    4 o   15.814   5.1932   0.4955   2.7576   1.5821   4.5496  -1.1766   7.0011   15.652   7.0152   15.976   7.6593 -0.3244667 10.38647 
1 1 1  -21   49    5 o   18.103   5.9836   4.2824   2.5190   4.2824   2.5190  ?   ?    18.103   5.9836  ?   ?       ?      ? 
1 1 1  -21   49    6 o   23.124   5.9512   7.0042   2.7679   7.0042   2.7679  ?   ?    23.124   5.9512  ?   ?       ?      ? 
1 1 1  -21   49    7 o   24.540   3.4864   6.5894   1.7111   6.5894   1.7111  ?   ?    24.540   3.4864  ?   ?       ?      ? 
1 1 1  -21   49    8 o   10.360   4.8251  -1.1274   2.4330  -1.1274   2.4330  ?   ?    10.360   4.8251  ?   ?       ?      ? 
1 1 1  -21   49    9 o   39.463   3.9117   17.458   3.0874   17.458   3.0874  ?   ?    39.463   3.9117  ?   ?       ?      ? 
1 1 1  -21   49   10 o   9.9503   4.8651  -4.1779   3.2256  -4.1779   3.2256  ?   ?    9.9503   4.8651  ?   ?       ?      ? 
1 1 1  -21   49   11 o   13.940   5.8620   1.7510   2.7771   1.7510   2.7771  ?   ?    13.940   5.8620  ?   ?       ?      ? 
1 1 1  -21   49   12 o   16.653   5.1312   3.5051   1.8770   3.5051   1.8770  ?   ?    16.653   5.1312  ?   ?       ?      ? 
1 1 1  -21   49   13 o   15.133   5.9995   2.8140   2.6972   2.8140   2.6972  ?   ?    15.133   5.9995  ?   ?       ?      ? 
1 1 1  -21   50    1 o   13.038   4.3229   0.1043   1.4547   2.2487   5.1886  -0.7311   2.0214   16.274   7.3827   9.8032   4.4994 6.470525 8.645745 
1 1 1  -21   50    2 o   17.681   5.4295   3.8049   2.5731   6.8352   5.3852   1.0322   4.9275   20.074   8.2847   15.288   7.0202 4.786796 10.85907 
1 1 1  -21   50    3 o   14.520   4.7897  -0.1384   2.4392   0.6083   4.8691  -0.8878   4.8875   14.964   6.9138   14.077   6.6304 0.8867178 9.579314 
1 1 1  -21   50    4 o   17.696   7.5217   4.2670   4.6541   4.2670   4.6541  ?   ?    17.696   7.5217  ?   ?       ?      ? 
1 1 1  -21   50    5 o   7.8381   3.7901  -2.3255   1.8155  -2.3255   1.8155  ?   ?    7.8381   3.7901  ?   ?       ?      ? 
1 1 1  -21   50    6 o   11.651   5.2013   0.1382   2.4791   0.1382   2.4791  ?   ?    11.651   5.2013  ?   ?       ?      ? 
1 1 1  -21   50    7 o   7.6928   3.6681  -1.5483   1.5514  -1.5483   1.5514  ?   ?    7.6928   3.6681  ?   ?       ?      ? 
1 1 1  -21   50    8 o   12.416   5.0349   1.3855   1.9538   1.3855   1.9538  ?   ?    12.416   5.0349  ?   ?       ?      ? 
1 1 1  -21   50    9 o   11.718   5.0832   0.6666   2.2057   0.6666   2.2057  ?   ?    11.718   5.0832  ?   ?       ?      ? 
1 1 1  -21   50   10 f   8.2981   3.8983  -1.2227   1.6681  -1.2227   1.6681  ?   ?    8.2981   3.8983  ?   ?       ?      ? 
1 1 1  -21   51    1 o   11.773   4.0096  -2.6506   1.9457  -4.2854   4.8476  -1.5544   3.2502   12.165   5.9516   11.382   5.3745 0.7825937 8.019163 
1 1 1  -21   51    2 o   16.013   5.2936   1.3830   3.0598   3.3362   5.1763  -1.4408   7.4834   16.626   7.4666   15.400   7.5058 1.226465 10.58713 
1 1 1  -21   51    3 o   13.016   4.3857  -1.6962   2.2607  -0.4946   4.4667  -2.9276   4.5773   13.600   6.3867   12.431   6.0124 1.168630 8.771455 
1 1 1  -21   51    4 o   8.5285   4.2075  -4.3530   2.6081  -4.3530   2.6081  ?   ?    8.5285   4.2075  ?   ?       ?      ? 
1 1 1  -21   51    5 o   7.1070   3.5242  -3.7048   1.8893  -3.7048   1.8893  ?   ?    7.1070   3.5242  ?   ?       ?      ? 
1 1 1  -21   51    6 o   19.698   5.7213   5.2623   2.3869   5.2623   2.3869  ?   ?    19.698   5.7213  ?   ?       ?      ? 
1 1 1  -20    0    1 o  432.702   5.3272  1876.67   46.086  1876.67   46.086  1876.67   46.086  432.702   5.3272  432.702   5.3272 0.000000 0.000000 
1 1 1  -20    0    2 o  456.435   5.8687  2089.08   53.554  2089.08   53.554  2089.08   53.554  456.435   5.8687  456.435   5.8687 0.000000 0.000000 
1 1 1  -20    0    3 o   37.260   2.0663   14.014   1.5299   14.014   1.5299   14.014   1.5299   37.260   2.0663   37.260   2.0663 0.000000 0.000000 
1 1 1  -20    0    4 o  183.305   2.8094  336.421   10.294  336.421   10.294  336.421   10.294  183.305   2.8094  183.305   2.8094 0.000000 0.000000 
1 1 1  -20    0    5 o  190.203   3.1328  362.305   11.910  362.305   11.910  362.305   11.910  190.203   3.1328  190.203   3.1328 0.000000 0.000000 
1 1 1  -20    0    6 o  185.723   2.8556  345.369   10.601  345.369   10.601  345.369   10.601  185.723   2.8556  185.723   2.8556 0.000000 0.000000 
1 1 1  -20    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    0    8 o  145.853   2.4975  213.015   7.2806  213.015   7.2806  213.015   7.2806  145.853   2.4975  145.853   2.4975 0.000000 0.000000 
1 1 1  -20    0    9 o   72.211   1.9922   52.279   2.8723   52.279   2.8723   52.279   2.8723   72.211   1.9922   72.211   1.9922 0.000000 0.000000 
1 1 1  -20    0   10 o  130.626   2.1343  170.828   5.5726  170.828   5.5726  170.828   5.5726  130.626   2.1343  130.626   2.1343 0.000000 0.000000 
1 1 1  -20    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    0   13 o  194.201   4.0234  378.104   15.612  378.104   15.612  378.104   15.612  194.201   4.0234  194.201   4.0234 0.000000 0.000000 
1 1 1  -20    0   14 o  142.502   2.5780  203.388   7.3421  203.388   7.3421  203.388   7.3421  142.502   2.5780  142.502   2.5780 0.000000 0.000000 
1 1 1  -20    0   15 f   16.876   4.4124   3.3731   1.2841   3.3731   1.2841   3.3731   1.2841   16.876   4.4124   16.876   4.4124 0.000000 0.000000 
1 1 1  -20    0   16 o   11.716   5.1373   1.9753   1.2472   1.9753   1.2472   1.9753   1.2472   11.716   5.1373   11.716   5.1373 0.000000 0.000000 
1 1 1  -20    0   17 o   22.651   2.8900   5.3821   1.2749   5.3821   1.2749   5.3821   1.2749   22.651   2.8900   22.651   2.8900 0.000000 0.000000 
1 1 1  -20    0   18 o  107.850   2.0154  116.499   4.3438  116.499   4.3438  116.499   4.3438  107.850   2.0154  107.850   2.0154 0.000000 0.000000 
1 1 1  -20    0   19 o  109.297   2.2422  119.700   4.8968  119.700   4.8968  119.700   4.8968  109.297   2.2422  109.297   2.2422 0.000000 0.000000 
1 1 1  -20    0   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    0   21 o   50.855   1.8234   25.983   1.8493   25.983   1.8493   25.983   1.8493   50.855   1.8234   50.855   1.8234 0.000000 0.000000 
1 1 1  -20    0   22 o   11.501   5.1309   1.9231   1.2442   1.9231   1.2442   1.9231   1.2442   11.501   5.1309   11.501   5.1309 0.000000 0.000000 
1 1 1  -20    0   23 o   97.765   2.2036   95.889   4.3039   95.889   4.3039   95.889   4.3039   97.765   2.2036   97.765   2.2036 0.000000 0.000000 
1 1 1  -20    0   24 o  208.110   3.6109  435.717   15.019  435.717   15.019  435.717   15.019  208.110   3.6109  208.110   3.6109 0.000000 0.000000 
1 1 1  -20    0   25 o   53.344   1.8332   28.600   1.9507   28.600   1.9507   28.600   1.9507   53.344   1.8332   53.344   1.8332 0.000000 0.000000 
1 1 1  -20    0   26 o   47.189   2.2900   22.487   2.1504   22.487   2.1504   22.487   2.1504   47.189   2.2900   47.189   2.2900 0.000000 0.000000 
1 1 1  -20    0   27 o   24.787   4.4130   6.7062   1.9937   6.7062   1.9937   6.7062   1.9937   24.787   4.4130   24.787   4.4130 0.000000 0.000000 
1 1 1  -20    0   28 o  105.357   2.3089  111.566   4.8599  111.566   4.8599  111.566   4.8599  105.357   2.3089  105.357   2.3089 0.000000 0.000000 
1 1 1  -20    0   29 o   81.536   2.1414   66.856   3.4867   66.856   3.4867   66.856   3.4867   81.536   2.1414   81.536   2.1414 0.000000 0.000000 
1 1 1  -20    0   30 o   78.691   2.2115   62.355   3.4744   62.355   3.4744   62.355   3.4744   78.691   2.2115   78.691   2.2115 0.000000 0.000000 
1 1 1  -20    0   31 o   54.730   2.0126   30.213   2.1965   30.213   2.1965   30.213   2.1965   54.730   2.0126   54.730   2.0126 0.000000 0.000000 
1 1 1  -20    0   32 o  145.878   2.3452  214.588   6.8383  214.588   6.8383  214.588   6.8383  145.878   2.3452  145.878   2.3452 0.000000 0.000000 
1 1 1  -20    0   33 o   70.728   1.8902   50.402   2.6696   50.402   2.6696   50.402   2.6696   70.728   1.8902   70.728   1.8902 0.000000 0.000000 
1 1 1  -20    0   34 o   79.672   1.9033   63.984   3.0290   63.984   3.0290   63.984   3.0290   79.672   1.9033   79.672   1.9033 0.000000 0.000000 
1 1 1  -20    0   35 o   23.790   3.6089   6.0641   1.6343   6.0641   1.6343   6.0641   1.6343   23.790   3.6089   23.790   3.6089 0.000000 0.000000 
1 1 1  -20    0   36 o   28.568   3.5295   8.7613   1.9661   8.7613   1.9661   8.7613   1.9661   28.568   3.5295   28.568   3.5295 0.000000 0.000000 
1 1 1  -20    0   37 f   22.883   4.6724   6.0703   1.8924   6.0703   1.8924   6.0703   1.8924   22.883   4.6724   22.883   4.6724 0.000000 0.000000 
1 1 1  -20    0   38 o   11.197   5.4508   2.0060   1.4223   2.0060   1.4223   2.0060   1.4223   11.197   5.4508   11.197   5.4508 0.000000 0.000000 
1 1 1  -20    0   39 o   5.3645   3.8704  -2.4330   1.8555  -2.4330   1.8555  -2.4330   1.8555   5.3645   3.8704   5.3645   3.8704 0.000000 0.000000 
1 1 1  -20    0   40 o   21.011   5.0996   5.4589   1.8555   5.4589   1.8555   5.4589   1.8555   21.011   5.0996   21.011   5.0996 0.000000 0.000000 
1 1 1  -20    0   41 o   34.381   2.6767   12.392   1.8186   12.392   1.8186   12.392   1.8186   34.381   2.6767   34.381   2.6767 0.000000 0.000000 
1 1 1  -20    1    1 o  348.941   4.5749   0.0000   0.0000  ?   ?   1220.98   31.927  ?   ?   348.941   4.5749      ?      ? 
1 1 1  -20    1    2 o  149.128   1.8082  222.431   3.7913  220.185   7.1147  224.993   8.1162  148.330   2.3983  149.925   2.7068 -1.595047 3.616389 
1 1 1  -20    1    3 o   67.156   1.2538   45.130   1.1902   45.850   2.3531   44.393   2.4084   67.699   1.7380   66.614   1.8078 1.084778 2.507688 
1 1 1  -20    1    4 f  236.376   2.5631  559.794   8.5601  556.680   17.529  562.765   16.730  235.723   3.7181  237.030   3.5291 -1.306610 5.126293 
1 1 1  -20    1    5 o  203.186   2.1558  413.384   6.1938  424.430   12.451  402.450   12.325  205.889   3.0237  200.483   3.0738 5.406281 4.311694 
1 1 1  -20    1    6 o  157.754   1.7469  248.957   3.8949  236.141   7.6216  262.352   7.9657  153.604   2.4809  161.905   2.4600 -8.301422 3.493798 
1 1 1  -20    1    7 o  143.373   1.7578  205.555   3.5564  210.463   7.4465  201.068   6.8075  145.005   2.5677  141.740   2.4014 3.264847 3.515639 
1 1 1  -20    1    8 o  106.583   1.4748  109.015   2.1374  148.783   5.4405   83.282   3.5205  121.932   2.2310   91.234   1.9294 30.69817 2.949524 
1 1 1  -20    1    9 o  218.064   2.9683   0.0000   0.0000  ?   ?   476.150   12.945  ?   ?   218.064   2.9683      ?      ? 
1 1 1  -20    1   10 o  150.071   2.4080  222.342   4.9955  252.690   11.800  200.061   8.6630  158.798   3.7153  141.343   3.0645 17.45471 4.816077 
1 1 1  -20    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    1   13 o  251.233   2.4462  632.675   8.6831  618.301   17.649  646.597   17.093  248.409   3.5523  254.056   3.3639 -5.646622 4.892354 
1 1 1  -20    1   14 o  290.753   2.8480  842.909   11.619  781.360   21.274  916.982   25.602  279.169   3.8102  302.336   4.2340 -23.16788 5.695996 
1 1 1  -20    1   15 o   75.600   1.2673   57.050   1.3518   61.111   2.8539   53.394   2.5682   78.149   1.8259   73.050   1.7578 5.098930 2.534552 
1 1 1  -20    1   16 o  101.376   1.3736  102.749   1.9672  109.707   4.0612   96.212   3.8154  104.702   1.9394   98.051   1.9456 6.651268 2.747144 
1 1 1  -20    1   17 o  155.741   1.7170  242.221   3.7684  256.567   8.0394  229.564   7.0932  160.063   2.5113  151.419   2.3422 8.643051 3.434085 
1 1 1  -20    1   18 o   52.862   1.4383   28.036   1.0661   27.138   2.2794   28.825   2.0029   52.061   2.1892   53.664   1.8662 -1.602623 2.876664 
1 1 1  -20    1   19 o  126.146   2.2331  159.372   5.6340  159.372   5.6340  ?   ?   126.146   2.2331  ?   ?       ?      ? 
1 1 1  -20    1   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    1   21 o  118.423   1.6389  140.383   2.7400  133.789   5.2439  147.600   5.7385  115.521   2.2697  121.325   2.3649 -5.803398 3.277854 
1 1 1  -20    1   22 o   60.104   1.3835   36.214   1.1685   42.596   2.4361   30.330   2.2456   65.201   1.8681   55.007   2.0412 10.19379 2.767035 
1 1 1  -20    1   23 f  125.537   1.5647  158.067   2.7766  150.900   5.4374  165.547   5.6740  122.629   2.2170  128.444   2.2087 -5.815430 3.129489 
1 1 1  -20    1   24 o   63.390   1.3479   40.222   1.2057   44.341   2.5221   36.449   2.3101   66.494   1.8965   60.286   1.9160 6.208912 2.695866 
1 1 1  -20    1   25 o  117.612   1.7499  138.311   2.8946  125.119   5.3545  153.833   6.3007  111.562   2.3998  123.662   2.5475 -12.09951 3.499836 
1 1 1  -20    1   26 o  107.073   1.5845  112.063   2.2932  134.547   5.8337   97.499   3.7786  115.600   2.5232   98.547   1.9171 17.05247 3.168938 
1 1 1  -20    1   27 o   40.333   1.8996   16.407   1.0823   16.592   2.1166   16.214   2.2149   40.575   2.6083   40.091   2.7623 0.4835968 3.799170 
1 1 1  -20    1   28 o   61.891   1.6183   38.554   1.4132   34.606   2.7371   42.768   2.9215   58.608   2.3351   65.174   2.2413 -6.565228 3.236696 
1 1 1  -20    1   29 o   11.321   2.8812   0.2799   0.7407  -1.9108   1.5176   2.3685   1.4469   7.6005   3.6250   15.042   4.4794 -7.441855 5.762467 
1 1 1  -20    1   30 o   66.026   1.6727   44.078   1.5597   44.836   3.0474   43.284   3.1949   66.630   2.2868   65.422   2.4418 1.207909 3.345420 
1 1 1  -20    1   31 o   19.656   3.3341   4.2560   0.9899   6.0887   1.8063   2.0337   2.1903   24.293   3.7178   15.018   5.5355 9.274491 6.668162 
1 1 1  -20    1   32 o   12.501   3.1773   1.3769   0.7357   0.7404   1.4838   2.0029   1.4592   11.085   4.4320   13.918   4.5541 -2.832169 6.354671 
1 1 1  -20    1   33 o   53.650   1.2644   29.203   0.9520   31.682   1.8432   26.554   1.9692   56.056   1.6441   51.243   1.9214 4.812489 2.528765 
1 1 1  -20    1   34 o   18.519   3.2633   3.8275   0.9078   5.6893   1.8248   1.9845   1.8063   22.879   4.1399   14.160   5.0455 8.718885 6.526559 
1 1 1  -20    1   35 o   49.295   1.4807   24.623   1.0278   21.986   1.9200   27.660   2.2118   46.480   2.0654   52.109   2.1223 -5.628414 2.961436 
1 1 1  -20    1   36 o   29.325   2.2997   9.0977   0.9425   7.8766   1.9323   10.260   1.8401   27.257   3.5446   31.392   2.9308 -4.135620 4.599340 
1 1 1  -20    1   37 o   18.263   3.3297   3.8291   0.8584   3.5236   1.5667   4.1994   1.8985   17.560   4.4527   18.966   4.9520 -1.405518 6.659475 
1 1 1  -20    1   38 o   40.506   2.0265   17.216   1.1597   18.435   2.3808   16.057   2.2610   41.921   2.8396   39.090   2.8920 2.830730 4.053061 
1 1 1  -20    1   39 o   22.406   2.7651   5.7351   0.8337   7.1332   1.6343   4.2793   1.7019   25.799   3.1674   19.013   4.5332 6.786278 5.530104 
1 1 1  -20    1   40 o   16.549   3.1778   3.2553   0.8346   1.5452   1.6435   5.0196   1.6957   12.369   4.7374   20.729   4.2367 -8.359848 6.355537 
1 1 1  -20    1   41 o   11.714   3.2694   1.2153   0.8194   1.8831   1.6343   0.5437   1.6435   12.956   4.7807   10.473   4.4611 2.483112 6.538822 
1 1 1  -20    2    1 o  335.352   3.3319  1127.36   15.795  1087.10   30.874  1169.53   32.339  329.230   4.6888  341.474   4.7352 -12.24469 6.663821 
1 1 1  -20    2    2 o  142.862   1.8714  204.245   3.7801  198.433   7.4557  210.223   7.6677  140.801   2.6476  144.923   2.6454 -4.122742 3.742757 
1 1 1  -20    2    3 o  147.622   1.7939  215.503   3.6924  191.539   6.5556  246.408   8.4541  138.346   2.3693  156.898   2.6941 -18.55217 3.587755 
1 1 1  -20    2    4 f  132.726   1.7273  176.007   3.2373  187.266   6.7645  165.673   6.2085  136.789   2.4726  128.664   2.4127 8.125305 3.454693 
1 1 1  -20    2    5 o  151.829   1.8606  230.855   3.9832  228.096   8.3036  233.398   7.6554  150.951   2.7504  152.708   2.5065 -1.757736 3.721250 
1 1 1  -20    2    6 o   94.487   1.3756   88.008   1.8100  103.640   4.1810   76.075   3.1918  101.774   2.0541   87.201   1.8302 14.57321 2.751111 
1 1 1  -20    2    7 o   46.483   1.5130   21.797   0.9456   32.726   2.0951   12.807   1.7234   57.193   1.8316   35.772   2.4088 21.42067 3.026101 
1 1 1  -20    2    8 o  116.786   1.5262  136.486   2.5205  136.950   5.0166  136.019   5.0657  116.986   2.1441  116.587   2.1725 0.3992767 3.052369 
1 1 1  -20    2    9 o   61.569   1.3360   37.916   1.1610   37.610   2.2364   38.246   2.4146   61.312   1.8238   61.826   1.9527 -0.5138741 2.671968 
1 1 1  -20    2   10 o  210.862   4.1630   0.0000   0.0000  ?   ?   445.781   17.556  ?   ?   210.862   4.1630      ?      ? 
1 1 1  -20    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    2   13 o  102.854   1.4850  103.247   2.1083  129.684   5.0749   84.458   3.6065  113.834   2.2291   91.873   1.9628 21.96090 2.970079 
1 1 1  -20    2   14 o   60.915   1.3191   37.470   1.1089   49.349   2.3255   26.643   2.1197   70.231   1.6556   51.598   2.0540 18.63351 2.638197 
1 1 1  -20    2   15 o   54.573   1.3832   29.139   1.0445   36.185   2.4883   24.041   1.8002   60.130   2.0691   49.016   1.8363 11.11321 2.766467 
1 1 1  -20    2   16 o  121.996   1.5172  148.972   2.6173  152.005   5.2562  145.963   5.2132  123.234   2.1326  120.758   2.1585 2.475639 3.034333 
1 1 1  -20    2   17 o   42.395   1.4163   17.548   0.8226   25.390   1.9569   11.861   1.4193   50.367   1.9426   34.423   2.0615 15.94376 2.832584 
1 1 1  -20    2   18 o  144.991   1.7648  210.639   3.6164  220.907   7.2745  200.488   7.1915  148.511   2.4491  141.472   2.5417 7.038910 3.529664 
1 1 1  -20    2   19 o   86.251   1.4570   74.324   1.7727   70.370   3.3638   78.729   3.7478   83.835   2.0062   88.668   2.1134 -4.833397 2.914010 
1 1 1  -20    2   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    2   21 o   39.804   1.5088   15.676   0.8396   13.071   1.5053   18.960   1.8985   36.116   2.0840   43.492   2.1826 -7.376778 3.017697 
1 1 1  -20    2   22 o  100.830   1.4836  101.929   2.1098  102.046   4.0489  101.803   4.4052  100.901   2.0064  100.759   2.1860 0.1418304 2.967195 
1 1 1  -20    2   23 o  130.470   1.6686  171.049   3.0747  178.050   6.0795  163.885   6.2208  133.190   2.2823  127.750   2.4348 5.440224 3.337172 
1 1 1  -20    2   24 o  117.388   1.5990  138.159   2.6494  151.615   5.5142  125.715   5.0995  122.885   2.2436  111.891   2.2788 10.99434 3.197942 
1 1 1  -20    2   25 o   89.447   1.5538   80.360   1.9534   80.308   3.6710   80.419   4.1748   89.441   2.0522   89.452   2.3336 -0.1091003E-01 3.107577 
1 1 1  -20    2   26 o   79.288   1.5013   63.015   1.6796   58.620   3.1918   67.897   3.5451   76.384   2.0893   82.193   2.1566 -5.809853 3.002668 
1 1 1  -20    2   27 o   19.125   3.0361   3.8531   0.8081   5.2285   1.7449   2.6665   1.5053   22.322   4.0583   15.928   4.5169 6.393823 6.072287 
1 1 1  -20    2   28 o   44.699   1.5769   20.031   0.9927   18.343   1.8555   21.974   2.1350   42.690   2.1732   46.709   2.2855 -4.018742 3.153766 
1 1 1  -20    2   29 o   95.108   1.5893   91.080   2.1357   86.858   4.1318   95.597   4.4206   92.837   2.2253   97.380   2.2698 -4.543602 3.178668 
1 1 1  -20    2   30 o   86.962   1.6049   73.342   1.7502   65.959   2.6573   87.589   5.1272   81.008   1.6401   92.917   2.7590 -11.90939 3.209699 
1 1 1  -20    2   31 o   42.628   1.9108   18.691   1.0207   19.271   1.6128   17.692   2.7802   43.727   1.8442   41.529   3.3473 2.198566 3.821661 
1 1 1  -20    2   32 f   72.213   1.4023   52.622   1.4289   47.634   2.7402   58.058   2.9860   68.638   1.9961   75.788   1.9700 -7.149277 2.804519 
1 1 1  -20    2   33 o   90.574   1.4358   83.142   1.8368   86.409   3.6311   79.798   3.7171   92.412   1.9646   88.736   2.0945 3.676178 2.871697 
1 1 1  -20    2   34 o   87.173   1.4350   77.056   1.7649   69.218   3.4283   85.371   3.6372   82.578   2.0758   91.768   1.9818 -9.190651 2.869913 
1 1 1  -20    2   35 o   14.017   3.3362   2.0651   0.7892   1.6865   1.7449   2.3777   1.4408   13.341   4.9364   14.693   4.4891 -1.352691 6.672317 
1 1 1  -20    2   36 o   23.174   2.8069   5.7902   0.8733   3.5267   1.5483   8.7183   2.0029   17.648   4.3975   28.699   3.4895 -11.05137 5.613759 
1 1 1  -20    2   37 o   37.217   1.9762   14.469   1.0338   13.262   2.1228   15.615   2.0152   35.598   2.9816   38.837   2.5945 -3.239620 3.952360 
1 1 1  -20    2   38 f   11.496   3.2129   1.0248   0.7716   0.5652   1.4223   1.5698   1.6865   10.266   4.2485   12.726   4.8208 -2.460555 6.425724 
1 1 1  -20    2   39 o   41.115   1.8919   18.062   1.0693   21.384   2.0490   14.435   2.2364   45.428   2.2553   36.803   3.0383 8.624290 3.783869 
1 1 1  -20    2   40 o   20.904   3.2924   5.3078   0.9761   6.6171   1.8616   3.8646   2.0521   24.365   3.8204   17.443   5.3633 6.921680 6.584847 
1 1 1  -20    2   41 o   47.726   1.6157   23.603   1.0649   25.584   2.4883   22.121   1.8616   49.228   2.5273   46.224   2.0137 3.004787 3.231469 
1 1 1  -20    3    1 f  224.782   2.3493  506.064   7.4673  514.971   14.924  497.144   14.945  226.765   3.2906  222.799   3.3540 3.965820 4.698631 
1 1 1  -20    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    3    3 o  249.466   2.5969  623.450   9.1515  623.772   18.819  623.146   17.815  249.516   3.7711  249.415   3.5713 0.1008453 5.193760 
1 1 1  -20    3    4 o   35.547   1.5724   12.675   0.7875   11.870   1.6128   13.443   1.5391   34.440   2.3414   36.654   2.0995 -2.213474 3.144851 
1 1 1  -20    3    5 f  137.603   1.7357  186.292   3.2572  210.410   7.9903  169.694   5.4989  144.980   2.7557  130.227   2.1113 14.75284 3.471466 
1 1 1  -20    3    6 o  104.029   1.4792  107.998   2.1697  101.745   4.0980  115.034   4.6111  100.839   2.0320  107.219   2.1503 -6.379845 2.958494 
1 1 1  -20    3    7 o   70.381   1.2993   49.544   1.2905   49.929   2.6880   49.189   2.4822   70.642   1.9025   70.119   1.7700 0.5232391 2.598555 
1 1 1  -20    3    8 o  178.399   2.0147  313.451   4.9719  363.199   11.760  277.011   8.6139  190.443   3.0874  166.354   2.5890 24.08943 4.029300 
1 1 1  -20    3    9 o  181.547   1.9890  328.130   5.0516  351.781   11.262  308.892   9.1607  187.430   3.0043  175.663   2.6075 11.76723 3.978025 
1 1 1  -20    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    3   13 o  163.169   2.6452  266.545   8.6323  266.545   8.6323  ?   ?   163.169   2.6452  ?   ?       ?      ? 
1 1 1  -20    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    3   15 o  227.695   2.3975  519.634   7.7182  536.448   15.514  502.987   15.360  231.366   3.3526  224.023   3.4282 7.342636 4.795064 
1 1 1  -20    3   16 o   80.585   1.4187   64.699   1.6101   73.246   3.4529   57.231   3.0167   85.548   2.0181   75.621   1.9946 9.927452 2.837483 
1 1 1  -20    3   17 o  180.109   1.8903  323.862   4.8006  354.085   10.208  297.031   9.0624  188.010   2.7148  172.208   2.6312 15.80290 3.780691 
1 1 1  -20    3   18 o  148.638   2.2641  221.239   6.7307  221.239   6.7307  ?   ?   148.638   2.2641  ?   ?       ?      ? 
1 1 1  -20    3   19 o  242.028   2.5708  588.141   8.7941  591.869   17.974  584.570   17.219  242.761   3.7021  241.296   3.5679 1.464645 5.141531 
1 1 1  -20    3   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    3   21 o   94.238   1.4595   89.013   1.9442   90.065   3.8369   87.933   3.9414   94.806   2.0236   93.669   2.1039 1.136536 2.919099 
1 1 1  -20    3   22 o   86.103   1.3512   73.376   1.6267   87.245   3.6803   62.389   2.9153   93.299   1.9723   78.908   1.8473 14.39068 2.702301 
1 1 1  -20    3   23 o  116.189   1.5427  134.770   2.5234  152.070   5.4405  119.805   4.7063  123.103   2.2097  109.275   2.1534 13.82777 3.085469 
1 1 1  -20    3   24 o   39.185   1.4130   15.473   0.7752   18.475   1.5882   12.611   1.5145   42.923   1.8501   35.446   2.1363 7.477200 2.826081 
1 1 1  -20    3   25 o   31.535   2.1324   10.299   0.9145   12.607   1.7388   7.7384   1.9292   35.408   2.4553   27.662   3.4871 7.745897 4.264795 
1 1 1  -20    3   26 o   87.534   1.4659   76.550   1.7943   72.137   3.2502   81.989   4.0059   84.763   1.9172   90.305   2.2180 -5.541954 2.931731 
1 1 1  -20    3   27 o   20.798   2.8627   4.2736   0.8042   6.8106   2.0337   2.6143   1.3302   25.867   3.9310   15.730   4.1627 10.13690 5.725470 
1 1 1  -20    3   28 o   48.208   1.6256   22.957   1.0887   18.767   1.9016   28.570   2.5467   43.176   2.2021   53.240   2.3917 -10.06399 3.251099 
1 1 1  -20    3   29 o   48.902   1.6755   24.182   1.1261   24.533   1.9907   23.725   2.5928   49.371   2.0160   48.433   2.6766 0.9382629 3.350919 
1 1 1  -20    3   30 o   45.651   1.9470   21.404   1.1581   22.327   1.9108   19.983   2.9399   47.066   2.0299   44.236   3.3230 2.829765 3.893919 
1 1 1  -20    3   31 o   19.485   3.1775   4.1235   0.8586   4.2916   1.7080   3.9537   1.7265   19.909   4.4067   19.062   4.5791 0.8475628 6.355063 
1 1 1  -20    3   32 o   10.431   3.0520   0.4244   0.7236   0.4977   1.2780   0.3287   1.6681   10.028   4.0698   10.835   4.5491 -0.8073311 6.103906 
1 1 1  -20    3   33 o   37.219   1.5180   14.221   0.7844   16.343   1.5084   11.922   1.6343   40.209   1.8756   34.229   2.3873 5.979645 3.035984 
1 1 1  -20    3   34 o   49.432   1.6029   24.723   1.1142   28.441   2.4207   21.553   2.0644   52.844   2.2904   46.020   2.2429 6.824383 3.205742 
1 1 1  -20    3   35 o   42.583   1.5725   18.431   0.9429   16.979   1.7603   20.106   2.0306   40.810   2.1567   44.356   2.2890 -3.545971 3.144937 
1 1 1  -20    3   36 o   24.166   2.6120   6.1686   0.8453   8.8996   1.9753   4.1257   1.4776   29.034   3.4017   19.298   3.9646 9.736275 5.223976 
1 1 1  -20    3   37 o   8.2131   2.7117  -1.1664   0.7125  -1.7940   1.1766  -0.2028   1.8063   6.2689   3.0347   10.157   4.4948 -3.888348 5.423320 
1 1 1  -20    3   38 o   28.770   2.5670   9.3967   0.9275   11.535   1.6681   6.7185   2.0890   33.331   2.5023   24.209   4.4830 9.122295 5.134048 
1 1 1  -20    3   39 o   31.088   2.1531   10.204   0.9118   14.847   2.0675   6.5403   1.6312   37.538   2.7538   24.637   3.3105 12.90129 4.306141 
1 1 1  -20    3   40 o   11.912   3.3945   1.1810   0.8635   0.6912   1.5268   1.8186   1.9876   10.558   4.3876   13.265   5.1807 -2.707217 6.789003 
1 1 1  -20    3   41 o   34.044   1.9857   12.446   0.9451   14.810   1.9261   10.168   1.8555   37.410   2.5744   30.679   3.0241 6.731064 3.971450 
1 1 1  -20    4    1 o  215.717   2.2587  465.913   6.8856  462.766   13.443  469.217   14.116  214.977   3.1266  216.458   3.2606 -1.480667 4.517480 
1 1 1  -20    4    2 o  262.688   2.5653  689.983   9.4929  716.421   20.223  666.593   17.891  267.401   3.7814  257.974   3.4677 9.426849 5.130648 
1 1 1  -20    4    3 o  203.625   2.2318  414.418   6.3948  402.174   11.987  428.421   13.707  200.421   2.9904  206.829   3.3137 -6.408066 4.463535 
1 1 1  -20    4    4 o  191.496   2.0499  359.926   5.4379  435.099   12.872  304.936   9.4157  208.454   3.0874  174.537   2.6973 33.91710 4.099718 
1 1 1  -20    4    5 o   14.875   3.1746   2.2323   0.7234   2.3286   1.4623   2.1381   1.4316   15.150   4.5015   14.601   4.4775 0.5486040 6.349134 
1 1 1  -20    4    6 f  227.025   2.3160  516.143   7.4345  520.578   15.062  511.819   14.681  227.985   3.3033  226.065   3.2471 1.920059 4.631986 
1 1 1  -20    4    7 o   53.801   1.3864   28.974   1.0228   40.707   2.2518   19.209   1.8739   63.788   1.7651   43.814   2.1385 19.97388 2.772839 
1 1 1  -20    4    8 o  146.639   1.6455  214.264   3.3986  235.939   7.3083  195.422   6.3529  153.538   2.3800  139.740   2.2731 13.79848 3.291091 
1 1 1  -20    4    9 o  199.066   2.0782  395.859   5.8290  378.400   10.979  415.620   12.426  194.408   2.8238  203.724   3.0498 -9.316574 4.156300 
1 1 1  -20    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    4   11 o  290.141   2.9371  844.632   12.033  873.750   23.661  814.497   24.487  295.259   4.0067  285.024   4.2956 10.23517 5.874186 
1 1 1  -20    4   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    4   13 o   73.144   1.2417   53.523   1.2785   53.616   2.7095   53.440   2.4207   73.202   1.8507   73.086   1.6561 0.1154938 2.483487 
1 1 1  -20    4   14 o  162.979   1.7951  264.685   4.1178  304.248   8.8412  230.194   7.7076  174.325   2.5358  151.632   2.5416 22.69258 3.590268 
1 1 1  -20    4   15 o   79.449   1.3129   62.608   1.4635   73.562   3.2348   53.557   2.6726   85.739   1.8864   73.159   1.8266 12.57969 2.625839 
1 1 1  -20    4   16 o  139.371   1.7427  194.020   3.3879  199.330   7.5571  189.705   6.1409  141.080   2.6783  137.663   2.2304 3.416962 3.485417 
1 1 1  -20    4   17 o   84.410   1.3676   71.143   1.6289   78.016   3.4253   64.911   3.1058   88.288   1.9398   80.532   1.9283 7.755478 2.735198 
1 1 1  -20    4   18 o   91.471   1.8841   0.0000   0.0000  ?   ?    83.752   3.4468  ?   ?    91.471   1.8841      ?      ? 
1 1 1  -20    4   19 o  174.062   1.9996  302.917   4.9085  336.568   10.362  272.628   9.3266  183.222   2.8277  164.902   2.8279 18.31999 3.999115 
1 1 1  -20    4   20 o  171.546   1.9716  295.728   4.7717  311.089   9.3819  279.828   9.7106  176.112   2.6636  166.981   2.9077 9.130875 3.943288 
1 1 1  -20    4   21 o   25.819   1.8518   6.7136   0.6669   8.3712   1.3947   5.1947   1.2780   28.891   2.4137   22.747   2.8091 6.143827 3.703663 
1 1 1  -20    4   22 o   11.838   3.0636   1.1294   0.6653   0.9431   1.5360   1.2718   1.1735   11.870   4.5710   11.806   4.0803 0.6362152E-01 6.127220 
1 1 1  -20    4   23 o   93.113   1.4617   86.939   1.9233   88.074   3.9506   85.862   3.7478   93.699   2.1081   92.526   2.0253 1.172722 2.923351 
1 1 1  -20    4   24 o   28.390   2.0237   7.8983   0.7820   9.5416   1.9569   6.8045   1.3025   30.762   3.1807   26.018   2.5031 4.743387 4.047476 
1 1 1  -20    4   25 f   91.601   1.5124   84.261   1.9590   83.423   3.8799   85.116   3.9567   91.142   2.1285   92.059   2.1490 -0.9162216 3.024705 
1 1 1  -20    4   26 o   46.664   1.6243   21.830   1.0686   19.618   2.0214   24.312   2.2671   44.164   2.2885   49.163   2.3057 -4.998436 3.248623 
1 1 1  -20    4   27 o   21.992   3.0116   5.0514   0.9152   6.2792   1.8924   3.9014   1.7725   24.849   3.8078   19.135   4.6670 5.713493 6.023256 
1 1 1  -20    4   28 o   19.769   2.9310   4.1159   0.7870   4.6019   1.7388   3.7140   1.4377   20.814   4.3213   18.724   3.9610 2.089947 5.861990 
1 1 1  -20    4   29 o   33.877   2.0778   12.284   0.8804   14.328   1.4653   9.2068   2.2057   37.737   1.9415   30.017   3.6741 7.720335 4.155517 
1 1 1  -20    4   30 o   65.178   1.6037   43.104   1.4155   44.117   2.4422   41.709   3.3669   66.202   1.8445   64.155   2.6241 2.047607 3.207484 
1 1 1  -20    4   31 o   73.069   1.5777   54.886   1.5359   58.804   2.6327   49.401   3.6864   76.420   1.7225   69.719   2.6437 6.700523 3.155396 
1 1 1  -20    4   32 o   52.758   1.6436   27.615   1.1562   25.098   1.8831   31.617   2.9952   49.850   1.8888   55.667   2.6903 -5.817772 3.287120 
1 1 1  -20    4   33 o   39.046   2.1772   16.662   1.0902   21.439   1.9753   10.777   2.4330   45.973   2.1483   32.118   3.7877 13.85574 4.354499 
1 1 1  -20    4   34 o   15.593   3.2108   2.5944   0.7861   1.4623   1.4868   3.8646   1.6681   12.540   4.5667   18.646   4.5147 -6.105633 6.421661 
1 1 1  -20    4   35 o   19.165   2.8018   3.9178   0.7462   2.5866   1.3271   5.6279   1.7050   15.263   4.2122   23.067   3.6957 -7.803746 5.603620 
1 1 1  -20    4   36 o   35.435   1.8312   12.831   0.8993   11.839   1.5790   14.143   2.0890   33.969   2.3242   36.902   2.8304 -2.932735 3.662421 
1 1 1  -20    4   37 o   29.868   2.1825   9.4684   0.9038   11.674   1.8278   7.3114   1.7879   33.503   2.7279   26.233   3.4077 7.269983 4.365044 
1 1 1  -20    4   38 o   34.176   2.0155   12.245   0.9714   13.710   2.0275   10.896   1.8647   36.163   2.8033   32.188   2.8965 3.974140 4.030959 
1 1 1  -20    4   39 o   26.118   2.6733   7.9001   0.8538   9.2467   1.4531   5.9812   2.0705   29.795   2.4384   22.440   4.7582 7.354893 5.346580 
1 1 1  -20    4   40 o   11.137   3.0534   1.0581   0.6976   0.4547   1.3025   1.7541   1.5022   9.6021   4.0251   12.673   4.5927 -3.070778 6.106890 
1 1 1  -20    4   41 f   27.795   2.2465   8.4730   0.8701   10.036   1.7449   6.9181   1.7357   30.593   2.8518   24.997   3.4718 5.596279 4.492917 
1 1 1  -20    5    1 o  154.580   1.7836  239.217   3.8896  240.574   7.4926  237.751   8.0886  155.042   2.4163  154.118   2.6241 0.9235687 3.567168 
1 1 1  -20    5    2 o  218.080   2.2245  472.847   6.8046  524.445   15.068  430.359   12.408  228.837   3.2923  207.323   2.9924 21.51373 4.449024 
1 1 1  -20    5    3 o  171.781   1.8566  295.747   4.5016  281.908   9.1515  309.144   8.8596  167.815   2.7267  175.748   2.5206 -7.932877 3.713199 
1 1 1  -20    5    4 o   96.588   1.4732   92.400   1.9531  100.073   4.6571   86.858   3.3638   99.999   2.3286   93.176   1.8051 6.822624 2.946309 
1 1 1  -20    5    5 o   69.520   1.3676   47.956   1.3343   56.663   2.9368   40.707   2.4453   75.255   1.9513   63.786   1.9168 11.46907 2.735258 
1 1 1  -20    5    6 o  106.619   1.4670  113.656   2.2100  120.616   4.5496  107.081   4.2977  109.791   2.0719  103.448   2.0772 6.343681 2.933924 
1 1 1  -20    5    7 f  165.964   1.8936  275.755   4.4436  283.472   8.9211  268.096   8.8535  168.279   2.6507  163.648   2.7050 4.630829 3.787264 
1 1 1  -20    5    8 o  190.452   2.8123  363.150   10.712  363.150   10.712  ?   ?   190.452   2.8123  ?   ?       ?      ? 
1 1 1  -20    5    9 o  121.562   1.5784  145.217   2.6696  181.644   6.1901  117.593   4.6940  134.722   2.2974  108.402   2.1651 26.31987 3.156810 
1 1 1  -20    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    5   11 o  158.092   2.0434  249.124   4.5505  276.836   9.7690  224.959   8.5186  166.283   2.9374  149.901   2.8414 16.38170 4.086842 
1 1 1  -20    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    5   13 o  178.589   1.9381  316.044   4.8428  362.272   10.909  279.137   8.7091  190.201   2.8677  166.977   2.6079 23.22380 3.876151 
1 1 1  -20    5   14 o   94.096   1.4653   88.588   1.9493   90.255   3.9721   86.981   3.8277   94.964   2.0914   93.227   2.0529 1.737350 2.930556 
1 1 1  -20    5   15 o  115.225   1.6018  129.102   2.5431  173.212   6.1409   97.923   4.3407  131.540   2.3342   98.910   2.1943 32.63051 3.203675 
1 1 1  -20    5   16 o   85.353   1.3394   68.866   1.5340  100.276   4.0735   49.892   2.4607  100.094   2.0348   70.612   1.7424 29.48241 2.678880 
1 1 1  -20    5   17 o  155.214   1.8982  240.206   4.1483  265.353   8.9457  218.462   7.7353  162.747   2.7483  147.681   2.6189 15.06566 3.796319 
1 1 1  -20    5   18 o   78.377   1.3423   61.489   1.4869   61.354   2.9123   61.630   3.0382   78.291   1.8599   78.464   1.9361 -0.1730270 2.684688 
1 1 1  -20    5   19 o  130.645   1.8265  169.681   3.3501  195.791   7.3851  148.003   6.1317  139.762   2.6420  121.527   2.5228 18.23511 3.653032 
1 1 1  -20    5   20 o   65.463   1.3754   42.850   1.2598   43.807   2.7709   42.053   2.3101   66.123   2.0953   64.803   1.7824 1.320122 2.750886 
1 1 1  -20    5   21 o   68.901   1.5209   47.414   1.4733   50.344   3.1949   44.906   2.7341   70.861   2.2543   66.941   2.0422 3.920418 3.041778 
1 1 1  -20    5   22 o   95.452   1.5444   91.381   2.0835   91.370   4.0858   91.392   4.2516   95.452   2.1402   95.452   2.2271 -0.2288818E-04 3.088765 
1 1 1  -20    5   23 o   48.270   1.5825   23.194   1.0718   27.645   2.3562   19.480   1.9661   52.483   2.2447   44.057   2.2313 8.426544 3.165061 
1 1 1  -20    5   24 o   41.204   1.6842   16.995   0.9778   19.139   2.0828   15.099   1.8432   43.644   2.3862   38.765   2.3774 4.878048 3.368336 
1 1 1  -20    5   25 o   50.813   1.5471   26.045   1.0997   24.588   2.3531   27.322   2.0644   49.453   2.3792   52.173   1.9784 -2.720287 3.094268 
1 1 1  -20    5   26 o   54.895   1.3945   30.219   1.0809   31.890   2.2579   28.683   2.0736   56.345   2.0037   53.444   1.9400 2.900833 2.788923 
1 1 1  -20    5   27 o   33.958   1.9136   11.660   0.9111   12.036   1.7142   11.234   1.9446   34.567   2.4795   33.350   2.9154 1.217411 3.827222 
1 1 1  -20    5   28 o   55.687   1.7279   31.345   1.3547   29.712   2.8047   32.870   2.6204   54.253   2.5849   57.120   2.2938 -2.867325 3.455855 
1 1 1  -20    5   29 f   57.421   1.5903   32.851   1.1770   31.663   1.8678   34.876   3.1826   56.142   1.6634   58.701   2.7109 -2.559166 3.180529 
1 1 1  -20    5   30 o   79.346   1.6962   64.014   1.8424   66.119   3.2532   61.265   4.2486   80.992   2.0084   77.701   2.7339 3.290749 3.392341 
1 1 1  -20    5   31 o   28.473   2.3706   8.2004   0.8103   7.9473   1.2134   8.7091   2.4392   28.036   2.1640   28.910   4.2185 -0.8738880 4.741201 
1 1 1  -20    5   32 o   46.724   1.7962   22.466   1.1612   24.644   2.1565   19.925   2.5160   49.312   2.1866   44.137   2.8502 5.175617 3.592352 
1 1 1  -20    5   33 o   38.091   2.2485   15.336   1.1274   16.924   1.9323   13.111   2.7064   40.779   2.3692   35.403   3.8223 5.375957 4.497035 
1 1 1  -20    5   34 o   20.617   2.5510   4.5510   0.7123   6.2577   1.5176   3.0413   1.3425   24.599   3.0847   16.636   4.0640 7.962433 5.102061 
1 1 1  -20    5   35 o   9.1372   2.9254  -0.5854   0.7756  -0.3348   1.2718  -0.9769   1.9876   8.4267   3.7448   9.8477   4.4955 -1.420986 5.850859 
1 1 1  -20    5   36 o   23.116   2.1054   5.5687   0.6878   5.8890   1.4070   5.2623   1.3455   23.772   2.9594   22.460   2.9954 1.311531 4.210741 
1 1 1  -20    5   37 o   38.931   1.7946   15.662   0.9863   14.795   1.8862   16.613   2.0675   37.826   2.4933   40.036   2.5820 -2.209824 3.589300 
1 1 1  -20    5   38 o   16.598   3.1103   3.2050   0.7392   3.4222   1.3179   2.9276   1.6835   17.408   3.8849   15.787   4.8585 1.621058 6.220699 
1 1 1  -20    5   39 o   60.747   1.4132   38.148   1.1993   45.638   2.4361   30.886   2.3624   66.793   1.8236   54.701   2.1593 12.09166 2.826363 
1 1 1  -20    5   40 o   19.931   3.2830   4.7312   0.9011   3.9107   1.6220   5.7569   2.0275   18.057   4.5019   21.805   4.7798 -3.748037 6.566090 
1 1 1  -20    5   41 o   11.989   2.8977   0.7990   0.8034   3.1242   1.4316  -2.1750   1.8309   16.051   4.3508   7.9275   3.8286 8.123693 5.795469 
1 1 1  -20    6    1 o  135.616   1.6775  184.047   3.2165  182.811   6.3406  185.318   6.5280  135.155   2.3457  136.077   2.3986 -0.9210663 3.354949 
1 1 1  -20    6    2 o   84.166   1.2644   70.340   1.4832   76.256   3.3669   65.682   2.6511   87.302   1.9283   81.029   1.6359 6.272568 2.528750 
1 1 1  -20    6    3 o  319.692   2.9494  1024.14   13.329  1047.78   27.282  1001.55   26.060  323.289   4.2195  316.096   4.1221 7.193146 5.898832 
1 1 1  -20    6    4 o  317.284   2.9227  1006.36   13.081  1086.45   27.694  934.677   24.791  329.200   4.2063  305.368   4.0592 23.83179 5.845496 
1 1 1  -20    6    5 o  164.761   1.7854  271.522   4.1553  278.366   8.6077  265.135   8.0333  166.763   2.5808  162.758   2.4679 4.004822 3.570850 
1 1 1  -20    6    6 o  301.959   2.9354  910.785   12.419  955.778   27.350  873.363   22.748  308.713   4.4297  295.206   3.8529 13.50681 5.870873 
1 1 1  -20    6    7 o  144.520   1.6285  209.360   3.3125  215.415   6.3375  202.730   6.9396  146.719   2.1598  142.320   2.4380 4.398788 3.257080 
1 1 1  -20    6    8 o  190.385   2.0480  363.023   5.5058  366.084   10.703  359.780   11.339  191.220   2.7986  189.551   2.9910 1.669434 4.096071 
1 1 1  -20    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    6   12 o   66.844   2.6609   44.731   3.5574   44.731   3.5574  ?   ?    66.844   2.6609  ?   ?       ?      ? 
1 1 1  -20    6   13 o  111.808   1.6543  125.078   2.6107  137.392   5.3729  113.440   5.0780  117.160   2.2930  106.455   2.3851 10.70537 3.308509 
1 1 1  -20    6   14 o   7.3083   2.4160  -0.8226   0.5157  -0.8571   1.5206  -0.8049   0.7803   8.8623   4.0098   5.7543   2.6963 3.107996 4.832067 
1 1 1  -20    6   15 o  213.286   2.2504  451.396   6.7245  519.091   15.040  396.656   12.162  227.592   3.3043  198.980   3.0561 28.61188 4.500880 
1 1 1  -20    6   16 o  227.887   2.3552  514.547   7.5003  595.061   17.016  451.083   13.412  243.617   3.4923  212.157   3.1609 31.45937 4.710407 
1 1 1  -20    6   17 o   90.018   1.3843   81.161   1.7528   94.120   3.6311   69.068   3.3884   96.973   1.8722   83.064   2.0397 13.90912 2.768649 
1 1 1  -20    6   18 o   95.884   1.4930   91.505   2.0115  101.032   4.4052   83.500   3.7018  100.445   2.1929   91.324   2.0267 9.120712 2.986006 
1 1 1  -20    6   19 o   37.895   2.7441   0.0000   0.0000  ?   ?    14.398   2.0797  ?   ?    37.895   2.7441      ?      ? 
1 1 1  -20    6   20 o  141.304   1.7754  200.090   3.5441  205.968   7.3359  194.596   6.8567  143.302   2.5596  139.305   2.4610 3.996735 3.550808 
1 1 1  -20    6   21 o   96.883   1.5614   93.835   2.1338  101.874   4.5189   86.643   4.0427  100.800   2.2415   92.967   2.1743 7.832909 3.122816 
1 1 1  -20    6   22 o   58.324   1.3746   34.015   1.1257   35.303   2.4453   32.916   2.0859   59.335   2.0606   57.312   1.8198 2.023758 2.749106 
1 1 1  -20    6   23 o   83.300   1.4300   69.406   1.6586   71.455   3.7263   67.762   2.9891   84.381   2.2080   82.219   1.8177 2.162193 2.860010 
1 1 1  -20    6   24 o   36.590   1.7225   13.651   0.8692   11.695   1.8770   15.338   1.6189   34.088   2.7532   39.093   2.0707 -5.005070 3.444945 
1 1 1  -20    6   25 f   60.864   1.5659   37.078   1.3426   32.701   2.5283   42.034   2.8631   57.049   2.2159   64.679   2.2133 -7.630711 3.131896 
1 1 1  -20    6   26 o   14.533   3.5462   1.8637   0.9154   2.9215   1.9108   0.8909   1.7572   16.808   5.1768   12.258   4.8479 4.549899 7.092367 
1 1 1  -20    6   27 o   47.744   1.5080   22.930   1.0176   22.195   2.0459   23.657   2.0244   46.976   2.1776   48.511   2.0866 -1.534168 3.015955 
1 1 1  -20    6   28 o   15.204   3.6504   2.1097   0.9698   1.0168   1.8340   3.3362   2.0582   12.625   4.9655   17.783   5.3521 -5.157635 7.300767 
1 1 1  -20    6   29 o   30.951   2.0911   9.4271   0.8316   8.5801   1.2964   10.942   2.3194   29.170   2.2221   32.732   3.5429 -3.562607 4.182121 
1 1 1  -20    6   30 o   33.620   2.1427   11.743   0.9576   12.792   1.6497   10.291   2.2825   35.573   2.3187   31.667   3.6039 3.905804 4.285363 
1 1 1  -20    6   31 o   62.047   1.7287   39.128   1.3512   39.343   2.1258   38.753   3.7079   62.508   1.7005   61.586   3.0103 0.9214783 3.457410 
1 1 1  -20    6   32 o   52.902   1.4378   28.256   1.0635   27.673   1.9446   28.960   2.3470   52.351   1.8572   53.453   2.1954 -1.101654 2.875612 
1 1 1  -20    6   33 o   41.123   1.9562   18.142   1.0589   24.309   2.0367   11.465   2.2057   48.966   2.0797   33.280   3.3138 15.68619 3.912385 
1 1 1  -20    6   34 o   15.293   3.0653   2.4786   0.7951   3.9107   1.3763   0.5192   1.8831   19.005   3.7544   11.581   4.8464 7.424169 6.130502 
1 1 1  -20    6   35 o   28.322   1.8541   8.3049   0.7325   8.8381   1.3732   7.6954   1.5698   29.386   2.3365   27.258   2.8795 2.127365 3.708148 
1 1 1  -20    6   36 o   10.614   3.0643   0.2543   0.7986  -1.2196   1.8063   1.4223   1.4316   9.0215   4.1846   12.207   4.4775 -3.185824 6.128529 
1 1 1  -20    6   37 o   24.777   2.3879   6.5269   0.8360   6.1225   1.6374   6.9489   1.7080   23.976   3.4146   25.577   3.3390 -1.601099 4.775796 
1 1 1  -20    6   38 o   74.480   1.4282   56.843   1.5030   60.131   3.1058   53.760   2.9123   76.557   2.0284   72.404   2.0111 4.153900 2.856407 
1 1 1  -20    6   39 o   33.091   2.1852   11.542   1.0108   14.405   2.2518   9.2098   1.8340   36.795   3.0599   29.386   3.1205 7.408831 4.370394 
1 1 1  -20    6   40 o   16.335   3.4519   3.1347   0.9916   5.2408   1.9354   0.9216   2.0337   20.796   4.7546   11.873   5.0057 8.923148 6.903864 
1 1 1  -20    7    1 o  148.111   2.4900  219.565   7.3759  219.565   7.3759  ?   ?   148.111   2.4900  ?   ?       ?      ? 
1 1 1  -20    7    2 o  168.907   1.7770  285.673   4.2423  294.482   8.4357  276.762   8.5340  171.530   2.4590  166.283   2.5661 5.247070 3.554062 
1 1 1  -20    7    3 o  249.875   2.5419  623.893   8.9614  676.887   18.920  576.208   17.025  259.923   3.6396  239.826   3.5494 20.09680 5.083838 
1 1 1  -20    7    4 o   77.912   1.2851   59.641   1.3896   71.528   3.2625   50.820   2.4207   84.552   1.9293   71.273   1.6982 13.27836 2.570212 
1 1 1  -20    7    5 o  156.307   1.7860  240.494   3.8723  282.636   9.0900  209.218   6.7461  168.028   2.7049  144.586   2.3329 23.44151 3.571983 
1 1 1  -20    7    6 o  103.391   1.3836  106.943   2.0222  106.091   3.9690  107.827   4.1226  102.972   1.9272  103.809   1.9857 -0.8371353 2.767147 
1 1 1  -20    7    7 o  285.497   2.8229  815.572   11.377  863.474   23.860  771.913   21.747  293.483   4.0650  277.512   3.9182 15.97159 5.645900 
1 1 1  -20    7    8 o   64.833   1.9050   42.697   1.6018   44.762   2.6296   39.478   4.0980   66.885   1.9658   62.782   3.2637 4.103531 3.810021 
1 1 1  -20    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    7   10 o  101.028   2.7295   99.039   3.0906  110.841   10.442   94.077   4.3899  105.099   4.9676   96.958   2.2638 8.140358 5.459090 
1 1 1  -20    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    7   12 o  236.360   2.3934  556.812   7.9631  627.010   17.191  496.235   14.835  250.160   3.4360  222.561   3.3327 27.59889 4.786762 
1 1 1  -20    7   13 o   42.820   2.0411   0.0000   0.0000  ?   ?    18.349   1.7480  ?   ?    42.820   2.0411      ?      ? 
1 1 1  -20    7   14 o  137.212   1.6566  183.055   3.1167  230.473   7.6831  150.691   5.2439  151.721   2.5320  122.703   2.1368 29.01832 3.313138 
1 1 1  -20    7   15 o  129.419   1.6321  161.565   2.8799  213.215   7.2591  127.599   4.7739  145.928   2.4872  112.909   2.1140 33.01949 3.264268 
1 1 1  -20    7   16 o   61.813   1.3621   36.719   1.1470   53.259   2.8692   25.703   1.9108   72.947   1.9667   50.678   1.8852 22.26891 2.724292 
1 1 1  -20    7   17 o   35.302   1.7072   12.035   0.8250   16.558   2.0459   8.9794   1.3824   40.658   2.5160   29.945   2.3082 10.71314 3.414443 
1 1 1  -20    7   18 o   53.789   1.3142   28.927   0.9985   30.256   2.0767   27.697   1.9231   54.976   1.8887   52.602   1.8280 2.374451 2.628417 
1 1 1  -20    7   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    7   20 o   79.372   1.4087   61.404   1.5340   76.327   3.7693   51.164   2.5866   87.269   2.1596   71.474   1.8095 15.79533 2.817472 
1 1 1  -20    7   21 o  136.555   1.7388  186.275   3.3447  209.993   7.1608  165.488   6.2761  144.673   2.4748  128.436   2.4433 16.23676 3.477697 
1 1 1  -20    7   22 o   19.063   2.8439   3.7955   0.7588   4.8875   1.5176   2.7034   1.5176   22.020   3.4459   16.106   4.5251 5.913849 5.687732 
1 1 1  -20    7   23 o   51.819   1.5447   27.043   1.1255   28.911   2.1811   25.052   2.3255   53.686   2.0314   49.951   2.3278 3.734699 3.089485 
1 1 1  -20    7   24 o   65.652   1.3824   43.321   1.2788   44.956   2.4730   41.570   2.6481   66.949   1.8469   64.356   2.0574 2.593185 2.764735 
1 1 1  -20    7   25 o   45.707   1.5425   20.986   0.9869   20.936   1.8217   21.046   2.1535   45.665   1.9946   45.750   2.3535 -0.8490753E-01 3.085081 
1 1 1  -20    7   26 o   36.471   1.8480   13.647   0.9049   12.021   2.1197   14.859   1.5790   34.486   3.0733   38.455   2.0530 -3.969704 3.695939 
1 1 1  -20    7   27 o   58.350   1.5427   34.288   1.2702   37.349   2.5651   31.285   2.5160   60.945   2.1045   55.755   2.2563 5.189606 3.085356 
1 1 1  -20    7   28 o   13.624   3.1299   1.8190   0.6969   2.3869   1.4868   1.3179   1.3117   15.131   4.5479   12.116   4.3014 3.014400 6.259887 
1 1 1  -20    7   29 o   29.013   2.3935   8.5045   0.9543   7.9995   1.6497   9.1976   2.2641   28.072   2.9383   29.955   3.7791 -1.883188 4.786977 
1 1 1  -20    7   30 o   59.055   1.6023   34.242   1.2431   30.846   1.9814   39.961   3.3362   55.355   1.7898   62.754   2.6581 -7.399590 3.204515 
1 1 1  -20    7   31 o   65.151   1.5301   42.933   1.3903   42.904   2.5375   42.968   3.0751   65.197   1.9460   65.104   2.3616 0.9308624E-01 3.060107 
1 1 1  -20    7   32 o   19.606   2.9186   4.1679   0.7847   4.6848   1.5913   3.6649   1.5483   20.883   3.9537   18.329   4.2943 2.554308 5.837251 
1 1 1  -20    7   33 o   37.070   2.2582   13.831   0.9516   13.219   1.3701   15.222   3.1150   36.147   1.8952   37.992   4.0996 -1.844276 4.516450 
1 1 1  -20    7   34 o   58.762   1.7703   34.708   1.3118   33.058   2.0337   37.706   3.6956   57.161   1.7789   60.363   3.0612 -3.202129 3.540509 
1 1 1  -20    7   35 o   50.679   2.1106   26.176   1.3680   24.711   2.1473   28.748   3.7693   49.203   2.1821   52.156   3.6136 -2.952442 4.221294 
1 1 1  -20    7   36 o   42.074   1.5797   18.110   0.9394   18.881   1.9292   17.378   1.8309   42.941   2.2464   41.208   2.2216 1.733086 3.159359 
1 1 1  -20    7   37 o   31.309   1.9918   10.238   0.8810   9.5447   1.7142   10.970   1.8125   30.210   2.8371   32.408   2.7964 -2.197569 3.983563 
1 1 1  -20    7   38 o   15.925   3.5233   3.0033   0.8821   2.8416   1.9292   3.1396   1.6251   15.539   5.2364   16.311   4.7153 -0.7725639 7.046552 
1 1 1  -20    7   39 o   39.610   1.8101   16.105   0.9946   21.400   2.2917   12.045   1.7572   45.281   2.5306   33.939   2.5888 11.34182 3.620140 
1 1 1  -20    7   40 o   21.837   3.1467   5.6224   0.9145   5.3821   2.1965   5.7938   1.5667   20.639   5.2955   23.035   3.4008 -2.396128 6.293455 
1 1 1  -20    8    1 o  149.595   1.7822  222.644   3.7394  242.550   8.2606  206.180   6.8321  155.659   2.6534  143.530   2.3800 12.12944 3.564439 
1 1 1  -20    8    2 o  112.087   2.1309  125.718   4.7770  125.718   4.7770  ?   ?   112.087   2.1309  ?   ?       ?      ? 
1 1 1  -20    8    3 o  189.483   2.0112  359.550   5.3746  361.464   10.325  357.473   11.210  190.019   2.7168  188.947   2.9664 1.071503 4.022498 
1 1 1  -20    8    4 o  165.942   1.8173  275.693   4.2599  295.422   8.6477  256.539   8.3958  171.798   2.5168  160.087   2.6223 11.71078 3.634637 
1 1 1  -20    8    5 o  306.146   2.9552  939.355   12.790  963.277   26.133  916.426   25.049  309.955   4.2157  302.337   4.1426 7.617798 5.910412 
1 1 1  -20    8    6 o  183.915   2.0205  338.580   5.2540  330.529   10.337  346.902   10.684  181.693   2.8447  186.137   2.8700 -4.443939 4.040967 
1 1 1  -20    8    7 o  133.670   1.6287  178.793   3.0784  174.268   6.0826  183.429   6.2331  131.958   2.3047  135.382   2.3020 -3.423996 3.257479 
1 1 1  -20    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    8   10 o  323.344   4.3874   0.0000   0.0000  ?   ?   1048.37   28.373  ?   ?   323.344   4.3874      ?      ? 
1 1 1  -20    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    8   12 o   76.734   1.8115   0.0000   0.0000  ?   ?    58.915   2.7802  ?   ?    76.734   1.8115      ?      ? 
1 1 1  -20    8   13 o  194.483   2.1498  364.431   5.6820  480.464   14.466  289.376   9.3573  218.975   3.3031  169.992   2.7523 48.98273 4.299502 
1 1 1  -20    8   14 o  111.396   1.6327  118.292   2.4540  164.481   6.4051   89.604   3.9782  128.173   2.4986   94.619   2.1022 33.55392 3.265349 
1 1 1  -20    8   15 o   45.715   1.6259   20.105   0.9941   32.692   2.4945   11.766   1.6527   57.149   2.1824   34.281   2.4106 22.86832 3.251755 
1 1 1  -20    8   16 o   29.426   2.0532   8.9809   0.8044   12.792   1.6497   5.3545   1.5698   35.743   2.3077   23.108   3.3966 12.63480 4.106337 
1 1 1  -20    8   17 o   95.978   1.3828   91.125   1.8524  104.681   4.2240   80.535   3.2993  102.255   2.0654   89.700   1.8391 12.55437 2.765538 
1 1 1  -20    8   18 o  108.037   1.6955  116.937   2.5584  116.843   5.6279  117.016   4.6909  107.980   2.6060  108.094   2.1698 -0.1144943 3.391075 
1 1 1  -20    8   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    8   20 o  113.635   1.6546  124.644   2.5571  163.658   6.4942   99.305   4.2179  127.727   2.5422   99.543   2.1186 28.18423 3.309285 
1 1 1  -20    8   21 o   30.783   1.5872   9.4810   0.6891   10.021   1.4592   8.9979   1.3056   31.609   2.3082   29.957   2.1791 1.651960 3.174364 
1 1 1  -20    8   22 o   9.3277   2.7885   0.1109   0.5454   0.6728   1.6404  -0.1690   0.8172   11.611   4.6527   7.0439   3.0749 4.567561 5.576972 
1 1 1  -20    8   23 o   54.984   1.4594   29.654   1.1094   36.575   2.6511   24.674   1.9077   60.366   2.1959   49.603   1.9230 10.76288 2.918878 
1 1 1  -20    8   24 o   85.323   1.4749   72.402   1.7646   84.213   3.9229   62.746   3.2072   91.579   2.1418   79.067   2.0281 12.51293 2.949707 
1 1 1  -20    8   25 o   28.897   1.8404   8.3323   0.7423   6.4696   1.3517   10.601   1.6466   25.343   2.6668   32.452   2.5369 -7.109667 3.680749 
1 1 1  -20    8   26 o   34.631   1.9078   12.185   0.9241   13.753   1.8033   10.537   1.8954   36.960   2.4395   32.302   2.9339 4.657825 3.815592 
1 1 1  -20    8   27 o   42.333   1.8305   17.912   1.0568   19.154   2.5528   17.034   1.8033   43.522   2.9328   41.144   2.1914 2.378056 3.661078 
1 1 1  -20    8   28 o   37.058   2.1542   13.981   1.0984   14.380   1.9569   13.471   2.5037   37.733   2.5930   36.384   3.4407 1.349194 4.308371 
1 1 1  -20    8   29 o   37.505   1.6562   13.898   0.8426   12.420   1.4039   16.116   2.1074   35.116   1.9990   39.894   2.6413 -4.778103 3.312421 
1 1 1  -20    8   30 o   33.626   2.0685   11.573   0.8819   11.738   1.4008   11.293   2.3808   34.106   2.0536   33.147   3.5913 0.9595222 4.137025 
1 1 1  -20    8   31 o   17.919   3.5106   3.2959   0.9523   1.5852   1.6435   5.6525   2.2641   13.213   4.8023   22.625   5.1219 -9.411929 7.021141 
1 1 1  -20    8   32 o   92.288   1.6701   86.071   2.0525   84.219   3.4038   88.885   5.1702   91.318   1.8637   93.259   2.7719 -1.940971 3.340213 
1 1 1  -20    8   33 o   45.771   1.8987   21.242   1.1890   20.063   2.0398   22.889   2.8508   44.407   2.2967   47.136   3.0240 -2.729427 3.797331 
1 1 1  -20    8   34 o   90.183   1.6754   82.820   2.0407   81.638   3.4652   84.514   4.9643   89.719   1.9311   90.647   2.7383 -0.9275208 3.350749 
1 1 1  -20    8   35 o   27.250   2.8958   7.8304   1.0970   6.4174   1.9200   9.7137   2.5590   24.516   3.9159   29.984   4.2673 -5.468121 5.791679 
1 1 1  -20    8   36 o   31.803   2.8228   10.782   1.0292   10.635   1.5114   11.096   3.2256   32.195   2.3473   31.410   5.1346 0.7846184 5.645690 
1 1 1  -20    8   37 o   15.339   3.5760   2.3977   1.0165   3.6987   1.5299  -0.1782   3.0290   17.967   4.3069   12.711   5.7098 5.256480 7.152038 
1 1 1  -20    8   38 o   58.013   1.5196   34.764   1.2419   36.815   2.4269   32.615   2.5436   59.865   2.0270   56.162   2.2645 3.702328 3.039193 
1 1 1  -20    8   39 o   25.671   2.8247   7.6795   0.9140   9.2006   1.6159   5.6986   2.1043   29.575   2.7318   21.767   4.9450 7.807917 5.649412 
1 1 1  -20    8   40 o   11.416   3.2494   1.0246   0.8132   0.4669   1.5421   1.6466   1.7203   10.194   4.3313   12.639   4.8451 -2.444225 6.498830 
1 1 1  -20    9    1 o  172.792   2.7006  298.896   9.3327  298.896   9.3327  ?   ?   172.792   2.7006  ?   ?       ?      ? 
1 1 1  -20    9    2 o  124.317   1.5751  151.013   2.6862  181.767   6.5710  129.749   4.5435  134.761   2.4380  113.873   1.9950 20.88755 3.150217 
1 1 1  -20    9    3 o  165.205   1.7729  273.180   4.1417  267.147   8.2330  279.288   8.3343  163.368   2.5198  167.041   2.4947 -3.672470 3.545794 
1 1 1  -20    9    4 o  172.698   1.8691  298.466   4.5635  288.845   8.9672  308.438   9.2928  169.865   2.6395  175.531   2.6470 -5.666168 3.738154 
1 1 1  -20    9    5 o  172.094   1.8647  296.454   4.5304  297.151   9.3850  295.803   8.7583  172.284   2.7237  171.905   2.5474 0.3793335 3.729315 
1 1 1  -20    9    6 o  137.208   1.5742  187.764   3.0255  196.279   6.6632  180.683   5.5419  140.040   2.3790  134.375   2.0621 5.664764 3.148328 
1 1 1  -20    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    9    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    9    9 o   74.175   2.9321   47.343   2.2684   75.104   9.2314   38.299   3.0075   86.489   5.3367   61.860   2.4309 24.62931 5.864253 
1 1 1  -20    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20    9   11 o   53.562   1.9413   29.081   1.1634   27.808   3.7509   29.654   1.6865   52.678   3.5602   54.445   1.5488 -1.766319 3.882507 
1 1 1  -20    9   12 o  103.027   1.3661  106.219   1.9886  113.351   4.0427   99.315   3.9137  106.432   1.8992   99.622   1.9643 6.809555 2.732292 
1 1 1  -20    9   13 o   97.567   1.4812   87.207   1.8670  134.784   5.4774   62.604   2.8324  116.036   2.3602   79.099   1.7904 36.93668 2.962455 
1 1 1  -20    9   14 o   36.124   1.6804   13.061   0.8518   13.096   1.8371   13.031   1.5882   36.165   2.5398   36.082   2.2009 0.8348846E-01 3.360708 
1 1 1  -20    9   15 o  203.326   3.0301  414.234   12.322  414.234   12.322  ?   ?   203.326   3.0301  ?   ?       ?      ? 
1 1 1  -20    9   16 o   33.304   1.7893   11.094   0.8282   11.256   1.8647   10.964   1.4899   33.518   2.7817   33.091   2.2512 0.4264755 3.578515 
1 1 1  -20    9   17 o   94.374   1.4893   86.864   1.9370  109.471   4.6909   70.963   3.2993  104.554   2.2433   84.194   1.9594 20.35994 2.978512 
1 1 1  -20    9   18 o   90.153   1.8115   80.657   2.2834  100.666   5.0719   64.272   4.1533  100.226   2.5302   80.081   2.5932 20.14547 3.623087 
1 1 1  -20    9   19 o  101.580   1.5493  103.071   2.2005  128.781   4.7401   80.794   4.1073  113.375   2.0904   89.784   2.2873 23.59103 3.098661 
1 1 1  -20    9   20 o   40.906   1.6373   16.825   0.9407   16.033   1.9814   17.541   1.7910   39.979   2.4781   41.834   2.1406 -1.854744 3.274612 
1 1 1  -20    9   21 o  161.344   1.9328  260.732   4.3890  302.386   9.3020  223.522   8.3098  173.524   2.6803  149.164   2.7854 24.35963 3.865597 
1 1 1  -20    9   22 o   42.537   1.6227   17.477   0.9155   21.648   2.4484   14.985   1.4623   46.413   2.6376   38.662   1.8911 7.751560 3.245492 
1 1 1  -20    9   23 o   65.039   1.3925   41.991   1.2643   53.256   2.8201   32.837   2.2917   72.868   1.9351   57.211   2.0028 15.65623 2.784948 
1 1 1  -20    9   24 o   59.623   1.5040   35.672   1.2590   36.059   2.7156   35.337   2.3470   59.908   2.2665   59.339   1.9776 0.5694580 3.008011 
1 1 1  -20    9   25 o   42.519   1.7312   17.994   1.0158   24.899   2.3009   12.537   1.8186   49.756   2.3122   35.282   2.5772 14.47412 3.462429 
1 1 1  -20    9   26 o   29.810   1.7538   8.9305   0.7373   9.3972   1.5606   8.5125   1.3978   30.541   2.5549   29.080   2.4033 1.460785 3.507605 
1 1 1  -20    9   27 o   54.169   1.5269   29.285   1.1524   27.172   2.0552   31.983   2.6235   51.990   1.9765   56.348   2.3279 -4.357803 3.053833 
1 1 1  -20    9   28 o   9.9727   3.0283  -0.2954   0.7756  -1.1551   1.3885   0.7926   1.7572   7.9201   3.6719   12.025   4.8167 -4.105208 6.056647 
1 1 1  -20    9   29 f   14.112   3.1133   1.9982   0.6720   2.3347   1.0322   1.3701   1.9261   14.819   3.5285   13.406   5.1303 1.413516 6.226565 
1 1 1  -20    9   30 o   50.936   1.6830   25.667   1.1307   23.531   1.8186   29.178   2.9891   48.319   1.8819   53.553   2.7908 -5.234245 3.365987 
1 1 1  -20    9   31 o   38.088   1.7258   14.613   0.8671   14.159   1.4162   15.329   2.2364   37.450   1.8908   38.725   2.8876 -1.274570 3.451523 
1 1 1  -20    9   32 o   29.152   2.0999   8.7909   0.8301   9.2006   1.4500   8.2422   1.9415   30.078   2.4104   28.225   3.4393 1.852917 4.199837 
1 1 1  -20    9   33 o   44.919   1.5423   20.380   0.9742   17.593   1.8094   23.630   2.1105   41.615   2.1740   48.223   2.1882 -6.608746 3.084565 
1 1 1  -20    9   34 o   59.697   1.7584   35.900   1.3827   33.749   2.2364   39.383   3.6219   57.671   1.9390   61.724   2.9340 -4.052994 3.516762 
1 1 1  -20    9   35 o   17.843   3.3958   3.5260   0.8215   3.1857   1.3025   4.1073   2.2241   16.965   3.9156   18.721   5.5493 -1.756832 6.791662 
1 1 1  -20    9   36 o   32.122   2.4443   11.245   1.0316   12.924   1.8063   9.0102   2.4054   35.403   2.5511   28.841   4.1701 6.562033 4.888583 
1 1 1  -20    9   37 o   27.232   2.7568   8.0701   1.0587   7.8397   2.0152   8.3251   2.2303   26.910   3.7444   27.554   4.0471 -0.6442032 5.513591 
1 1 1  -20    9   38 o   23.166   3.6718   6.6911   1.0750   7.3021   1.6466   5.5419   3.0966   26.143   3.1492   20.188   6.6341 5.954704 7.343626 
1 1 1  -20    9   39 o   31.685   2.2478   10.708   1.0014   11.962   2.1842   9.6461   1.8493   33.321   3.2775   30.050   3.0772 3.271101 4.495672 
1 1 1  -20    9   40 o   22.772   3.1827   6.4996   0.9989   3.3485   2.1197   9.3082   1.8893   16.241   5.4888   29.304   3.2236 -13.06352 6.365394 
1 1 1  -20   10    1 o  355.066   3.2500  1259.15   16.246  1375.10   35.058  1159.02   30.275  370.197   4.7350  339.935   4.4530 30.26260 6.499951 
1 1 1  -20   10    2 o  194.673   2.8728   0.0000   0.0000  ?   ?   379.450   11.185  ?   ?   194.673   2.8728      ?      ? 
1 1 1  -20   10    3 o   93.092   1.3370   86.815   1.7572   92.310   3.5021   81.282   3.5267   96.054   1.8230   90.130   1.9564 5.923752 2.674094 
1 1 1  -20   10    4 o  122.334   2.1998  149.766   5.3821  149.766   5.3821  ?   ?   122.334   2.1998  ?   ?       ?      ? 
1 1 1  -20   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   10   10 o  113.416   1.8550  127.585   2.8914  137.364   6.8598  120.459   4.9981  117.123   2.9284  109.709   2.2779 7.414429 3.710065 
1 1 1  -20   10   11 o  195.842   2.5286  360.999   5.7602  453.193   19.145  321.322   8.2391  212.511   4.5044  179.173   2.2992 33.33824 5.057272 
1 1 1  -20   10   12 o  110.648   1.5114  121.368   2.3436  139.711   5.2316  106.482   4.2455  118.146   2.2140  103.150   2.0579 14.99655 3.022757 
1 1 1  -20   10   13 o  191.808   3.0150  368.544   11.566  368.544   11.566  ?   ?   191.808   3.0150  ?   ?       ?      ? 
1 1 1  -20   10   14 o  283.676   3.0083  807.019   11.983  960.918   25.221  667.705   22.831  309.465   4.0749  257.887   4.4266 51.57809 6.016615 
1 1 1  -20   10   15 o   89.323   1.5942   78.865   1.9830  102.113   4.4759   60.371   3.5604  100.995   2.2159   77.652   2.2926 23.34238 3.188428 
1 1 1  -20   10   16 o  189.216   2.1682  353.530   5.7213  443.102   13.047  283.573   10.190  210.236   3.1029  168.195   3.0292 42.04097 4.336325 
1 1 1  -20   10   17 o   55.510   1.8992   27.454   1.3182   45.496   4.1626   19.092   1.9292   67.356   3.0900   43.663   2.2092 23.69246 3.798481 
1 1 1  -20   10   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   10   19 o   31.748   1.8343   10.038   0.7862   10.525   1.9354   9.7044   1.3240   32.375   2.9889   31.120   2.1273 1.255772 3.668682 
1 1 1  -20   10   20 o  133.443   1.7787  178.551   3.3372  209.182   6.9857  150.534   6.3898  144.410   2.4187  122.475   2.6086 21.93577 3.557378 
1 1 1  -20   10   21 f   38.757   1.7438   14.720   0.9285   20.936   2.1995   10.181   1.6067   45.671   2.4080   31.843   2.5228 13.82872 3.487552 
1 1 1  -20   10   22 f   69.696   1.4510   47.795   1.4029   57.990   3.3024   40.265   2.4392   76.022   2.1720   63.370   1.9246 12.65201 2.901990 
1 1 1  -20   10   23 o   19.036   2.6913   3.6994   0.7117   2.0244   1.2718   5.8276   1.6159   14.046   4.2031   24.027   3.3626 -9.980789 5.382675 
1 1 1  -20   10   24 o   63.902   1.4798   40.653   1.3215   37.140   2.3747   45.060   2.9798   60.833   1.9518   66.970   2.2248 -6.136639 2.959558 
1 1 1  -20   10   25 o   37.130   1.8993   13.799   0.9852   10.761   1.8094   17.431   2.1627   32.666   2.7696   41.594   2.5997 -8.928665 3.798568 
1 1 1  -20   10   26 o   83.462   1.5300   68.480   1.7698   88.301   4.1748   53.895   3.0720   93.698   2.2278   73.226   2.0976 20.47250 3.059927 
1 1 1  -20   10   27 o   39.199   1.9580   15.475   1.0805   16.552   2.3255   14.540   2.0183   40.453   2.8744   37.945   2.6595 2.507488 3.915981 
1 1 1  -20   10   28 o   38.872   1.7628   14.745   0.8972   13.068   1.4193   17.627   2.4392   36.040   1.9690   41.703   2.9244 -5.663738 3.525521 
1 1 1  -20   10   29 o   65.656   1.5764   43.113   1.3773   41.536   2.2702   45.545   3.5021   64.258   1.7665   67.053   2.6114 -2.795158 3.152763 
1 1 1  -20   10   30 o   94.209   1.7831   90.771   2.3030   95.548   4.1103   84.683   5.2378   97.252   2.1132   91.165   2.8727 6.087440 3.566243 
1 1 1  -20   10   31 o   23.570   3.0184   5.9025   0.9408   5.7692   1.6036   6.0918   2.2764   23.647   3.3907   23.493   4.9947 0.1540470 6.036825 
1 1 1  -20   10   32 o   41.343   1.9507   17.891   1.0657   19.688   1.8309   15.388   2.5498   44.087   2.0765   38.599   3.3029 5.487946 3.901422 
1 1 1  -20   10   33 o   67.321   1.6486   45.214   1.5058   40.575   2.5129   52.150   3.7571   63.271   1.9858   71.371   2.6321 -8.099354 3.297160 
1 1 1  -20   10   34 o   63.387   1.8407   41.266   1.4755   41.238   2.3286   41.312   4.0274   63.789   1.8252   62.985   3.1971 0.8036346 3.681430 
1 1 1  -20   10   35 o   24.337   3.3919   6.5944   0.9840   6.4604   1.4868   6.8567   2.9092   24.904   2.9851   23.770   6.0916 1.133923 6.783730 
1 1 1  -20   10   36 o   56.493   2.0036   33.511   1.4596   34.655   2.3808   31.697   3.7724   58.271   2.0429   54.715   3.4473 3.555092 4.007150 
1 1 1  -20   10   37 o   16.963   3.9770   3.2413   1.0029   2.4453   1.5237   4.7739   2.9338   14.627   4.6441   19.299   6.4573 -4.671990 7.953929 
1 1 1  -20   10   38 o   20.987   3.3726   5.5053   0.9605   6.5864   1.5514   3.7478   2.5221   24.812   3.1262   17.162   5.9769 7.650557 6.745156 
1 1 1  -20   10   39 o   17.250   3.4693   3.5763   0.8516   3.3454   1.3947   3.9383   2.1873   16.922   4.1475   17.578   5.5625 -0.6552372 6.938509 
1 1 1  -20   10   40 o   14.405   3.8924   2.2627   1.1137   2.7771   1.7510   1.3640   3.0597   15.059   4.9887   13.751   5.9763 1.307833 7.784831 
1 1 1  -20   11    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   11    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   11    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   11    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   11   10 o  137.327   2.0880  186.559   3.6368  197.542   10.110  180.388   5.6801  140.396   3.6005  134.258   2.1154 6.138168 4.175946 
1 1 1  -20   11   11 o   38.289   1.8913   14.076   0.8740   16.610   2.7095   12.869   1.2902   40.715   3.3274   35.862   1.7989 4.852657 3.782532 
1 1 1  -20   11   12 o  119.672   1.6028  143.927   2.6935  153.437   5.1763  133.610   5.6156  123.819   2.0903  115.526   2.4305 8.293106 3.205686 
1 1 1  -20   11   13 o   81.053   1.4932   63.149   1.6489   86.289   4.1687   48.006   2.7279   92.846   2.2450   69.260   1.9693 23.58603 2.986322 
1 1 1  -20   11   14 o  139.040   1.7533  190.912   3.4050  232.655   7.7353  158.088   6.0826  152.426   2.5374  125.655   2.4203 26.77097 3.506634 
1 1 1  -20   11   15 o  123.898   1.6682  152.480   2.9010  180.483   6.3744  129.092   5.3238  134.252   2.3740  113.543   2.3444 20.70947 3.336493 
1 1 1  -20   11   16 o   53.435   1.4129   28.461   1.0611   33.632   2.2764   23.946   1.9876   57.963   1.9636   48.907   2.0320 9.055462 2.825755 
1 1 1  -20   11   17 o   81.889   1.6163   63.247   1.7635   90.618   4.7770   47.229   2.7955   95.099   2.5116   68.679   2.0352 26.42054 3.232659 
1 1 1  -20   11   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   11   19 o  123.304   2.5437   0.0000   0.0000  ?   ?   152.516   6.2730  ?   ?   123.304   2.5437      ?      ? 
1 1 1  -20   11   20 o   88.895   1.4450   79.299   1.8114   81.632   3.5113   76.812   3.7417   90.257   1.9452   87.533   2.1373 2.723907 2.889931 
1 1 1  -20   11   21 o  118.137   1.6614  136.891   2.7142  170.391   6.4819  112.758   4.6694  130.261   2.4881  106.013   2.2023 24.24758 3.322730 
1 1 1  -20   11   22 f   60.805   1.3550   36.958   1.1619   40.314   2.4668   33.970   2.1965   63.404   1.9453   58.207   1.8868 5.197079 2.710024 
1 1 1  -20   11   23 o   35.463   1.8985   12.884   0.9246   9.2682   1.8340   16.561   1.8647   30.323   3.0241   40.602   2.2963 -10.27902 3.797093 
1 1 1  -20   11   24 o   33.739   2.0659   11.599   0.9673   10.221   2.0705   12.807   1.8155   31.804   3.2551   35.673   2.5447 -3.869516 4.131755 
1 1 1  -20   11   25 o   64.288   1.4969   40.537   1.3128   48.313   3.2563   35.285   2.1995   69.291   2.3497   59.285   1.8550 10.00551 2.993742 
1 1 1  -20   11   26 f   45.668   1.6647   21.027   1.0720   23.138   2.1658   18.957   2.1228   47.954   2.2582   43.383   2.4465 4.571423 3.329383 
1 1 1  -20   11   27 o   22.606   3.0492   5.4763   0.8658   4.7985   2.2671   5.8952   1.4008   21.076   5.3636   24.135   2.9020 -3.059153 6.098357 
1 1 1  -20   11   28 o   34.142   2.0139   11.817   0.8895   11.830   1.4346   11.796   2.3409   34.271   2.0931   34.013   3.4412 0.2578697 4.027734 
1 1 1  -20   11   29 o   42.531   1.7716   19.025   0.9718   21.664   1.6466   15.225   2.3716   46.401   1.7743   38.662   3.0670 7.738281 3.543300 
1 1 1  -20   11   30 o   23.813   2.6119   5.9750   0.8475   6.8014   1.6589   5.1118   1.7326   25.768   3.2189   21.858   4.1143 3.909750 5.223826 
1 1 1  -20   11   31 o   34.376   1.9427   12.140   0.9358   13.594   1.8340   10.626   1.9108   36.548   2.5090   32.203   2.9668 4.345684 3.885470 
1 1 1  -20   11   32 o   40.900   1.6489   17.029   0.9118   17.123   1.5606   16.896   2.1934   41.151   1.8961   40.648   2.6981 0.5033875 3.297711 
1 1 1  -20   11   33 o   42.016   1.7479   18.298   1.0113   20.622   1.8831   15.603   2.1842   45.067   2.0893   38.965   2.8028 6.101807 3.495790 
1 1 1  -20   11   34 o   7.9467   2.6562  -1.7847   0.8017  -0.9769   1.5882  -2.6081   1.6189   8.6561   3.9794   7.2372   3.5194 1.418904 5.312396 
1 1 1  -20   11   35 o   84.898   1.6781   74.884   1.9486   80.723   3.5021   67.559   4.3930   89.023   1.9669   80.774   2.7193 8.249527 3.356109 
1 1 1  -20   11   36 o   32.397   2.0120   10.716   0.9036   8.8934   1.5667   13.200   2.1350   29.284   2.6751   35.510   3.0062 -6.226444 4.024100 
1 1 1  -20   11   37 o   22.171   3.4889   6.0338   0.9927   6.9028   1.5421   4.4636   2.7863   25.579   3.0145   18.763   6.2930 6.816074 6.977731 
1 1 1  -20   11   38 o   21.546   3.7609   5.3101   1.0330   3.8246   1.5636   8.2022   3.0443   18.034   4.3739   25.057   6.1192 -7.022974 7.521743 
1 1 1  -20   11   39 o   15.933   3.7436   3.0746   1.0260   3.7325   1.6435   1.9814   2.7310   17.590   4.6143   14.276   5.8963 3.313523 7.487240 
1 1 1  -20   11   40 o   15.831   3.5592   3.0222   0.8352   2.7156   1.2902   3.5850   2.3685   15.136   4.1429   16.525   5.7886 -1.389649 7.118363 
1 1 1  -20   12    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   12    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   12    5 o   50.731   2.5840   25.803   1.8516   24.213   3.6895   27.405   3.7171   49.159   3.7526   52.304   3.5534 -3.145092 5.168063 
1 1 1  -20   12    6 o  108.357   2.7205  112.272   3.9500   89.853   6.3467  149.222   10.460   94.716   3.3504  121.998   4.2870 -27.28251 5.440941 
1 1 1  -20   12    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   12    9 o  103.576   1.8129   99.143   2.2108  132.870   7.3544   84.646   3.1611  115.171   3.1928   91.980   1.7183 23.19066 3.625834 
1 1 1  -20   12   10 f   91.697   1.7384   83.246   2.0512   87.914   5.5603   80.517   3.2502   93.689   2.9674   89.705   1.8116 3.984039 3.476709 
1 1 1  -20   12   11 o  154.617   2.5200  220.950   4.6050  298.094   15.259  187.604   6.5956  172.339   4.4269  136.894   2.4090 35.44469 5.039928 
1 1 1  -20   12   12 o  122.821   1.4615  151.318   2.5279  158.706   4.8968  143.435   5.2255  125.932   1.9442  119.709   2.1826 6.223282 2.922933 
1 1 1  -20   12   13 o  172.538   1.9870  296.380   4.8213  342.187   10.457  257.194   8.9457  184.832   2.8288  160.245   2.7912 24.58669 3.974070 
1 1 1  -20   12   14 o  174.797   2.0452  305.296   5.0357  349.268   10.644  265.817   9.5570  186.714   2.8505  162.879   2.9338 23.83502 4.090492 
1 1 1  -20   12   15 o  101.065   1.4716   99.863   2.0545  124.060   4.9275   82.560   3.5236  111.312   2.2134   90.818   1.9399 20.49326 2.943171 
1 1 1  -20   12   16 o   86.600   1.5222   74.457   1.8465   83.586   4.1257   67.062   3.3423   91.358   2.2580   81.842   2.0420 9.516052 3.044353 
1 1 1  -20   12   17 o   37.168   2.6862   0.0000   0.0000  ?   ?    13.849   1.9968  ?   ?    37.168   2.6862      ?      ? 
1 1 1  -20   12   18 o   62.987   1.4339   39.513   1.2701   43.985   2.7679   35.721   2.3470   66.258   2.0887   59.717   1.9651 6.541054 2.867827 
1 1 1  -20   12   19 o   77.872   1.3815   58.517   1.4678   78.072   3.6925   45.616   2.4361   88.261   2.0918   67.484   1.8049 20.77645 2.762899 
1 1 1  -20   12   20 o   41.572   1.4920   17.362   0.8739   16.527   1.8033   18.146   1.6957   40.595   2.2210   42.549   1.9927 -1.953812 2.983937 
1 1 1  -20   12   21 o   56.110   1.4842   30.535   1.1417   40.547   2.8232   23.737   1.9169   63.566   2.2207   48.654   1.9699 14.91179 2.968501 
1 1 1  -20   12   22 o   31.012   1.9478   9.6254   0.8241   13.984   1.8586   6.1532   1.4807   37.304   2.4911   24.719   2.9951 12.58530 3.895636 
1 1 1  -20   12   23 o   55.442   1.4058   30.883   1.1004   29.436   2.2303   32.293   2.1719   54.151   2.0593   56.733   1.9141 -2.581734 2.811512 
1 1 1  -20   12   24 f   47.676   1.5950   22.859   1.0669   18.755   2.0429   27.347   2.2333   43.182   2.3654   52.171   2.1404 -8.989079 3.190086 
1 1 1  -20   12   25 o   54.896   1.3167   30.021   1.0147   34.084   2.2395   26.656   1.8555   58.259   1.9220   51.534   1.8003 6.724670 2.633459 
1 1 1  -20   12   26 o   23.704   3.0635   5.8652   0.9875   5.7354   2.1873   5.9720   1.8002   23.185   4.8716   24.224   3.7157 -1.039364 6.126900 
1 1 1  -20   12   27 o   20.828   2.3518   4.3823   0.6887   4.8814   1.5022   3.9598   1.2718   21.906   3.4288   19.750   3.2198 2.156141 4.703620 
1 1 1  -20   12   28 o   67.997   1.5401   45.669   1.3787   42.369   2.2180   51.090   3.6434   64.925   1.7081   71.068   2.5633 -6.142967 3.080291 
1 1 1  -20   12   29 o   23.666   3.1593   5.6775   0.9626   4.7524   1.5268   7.2561   2.6051   21.521   3.5472   25.810   5.2291 -4.288929 6.318700 
1 1 1  -20   12   30 o   75.952   1.6715   58.209   1.6796   57.216   2.7648   59.747   4.2793   75.333   1.8350   76.572   2.7943 -1.238914 3.342977 
1 1 1  -20   12   31 o   49.253   1.8050   24.967   1.1382   25.786   1.8371   23.633   2.9921   50.546   1.8172   47.960   3.1194 2.585155 3.610095 
1 1 1  -20   12   32 o   67.127   1.7750   45.917   1.5665   45.736   2.5713   46.200   4.0090   67.236   1.9121   67.018   2.9910 0.2183456 3.549941 
1 1 1  -20   12   33 o   17.302   3.3013   3.3157   0.8714   4.3008   1.3455   1.5053   2.4730   20.338   3.3079   14.267   5.7142 6.071709 6.602613 
1 1 1  -20   12   34 o   25.739   2.8620   6.7653   0.9688   5.6033   1.5268   8.7828   2.6511   23.139   3.2992   28.339   4.6776 -5.200241 5.724029 
1 1 1  -20   12   35 o   26.954   2.8702   7.4828   0.9940   6.4020   1.5360   9.4648   2.8170   24.735   3.1049   29.173   4.8282 -4.437490 5.740350 
1 1 1  -20   12   36 o   35.483   2.7013   14.070   1.1609   15.449   1.8463   11.735   3.1273   38.711   2.3847   32.255   4.8477 6.455494 5.402541 
1 1 1  -20   12   37 o   14.366   3.2870   2.3029   0.8011   3.0167   1.4223   1.3824   1.8340   16.165   4.3167   12.566   4.9581 3.598599 6.573938 
1 1 1  -20   12   38 o   25.212   2.9965   7.2392   1.0292   5.5542   1.9661   9.0900   2.1596   21.661   4.6714   28.764   3.7541 -7.102264 5.992908 
1 1 1  -20   12   39 o   14.840   4.0542   2.4338   1.0775   1.8125   1.6282   3.6495   3.1857   12.912   4.7703   16.768   6.5568 -3.855713 8.108425 
1 1 1  -20   12   40 o   13.182   4.0872   1.0229   1.3280  -0.2365   2.1135   3.1519   3.5727   10.436   4.7244   15.927   6.6709 -5.490101 8.174376 
1 1 1  -20   13    1 o  141.153   3.9588  199.683   11.176  199.683   11.176  ?   ?   141.153   3.9588  ?   ?       ?      ? 
1 1 1  -20   13    2 o  228.803   3.5466   0.0000   0.0000  ?   ?   524.439   16.229  ?   ?   228.803   3.5466      ?      ? 
1 1 1  -20   13    3 o   66.727   1.9890   44.644   1.8728   42.120   3.7970   47.100   3.6956   64.861   2.9270   68.594   2.6938 -3.733391 3.977964 
1 1 1  -20   13    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   13    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   13    7 o  211.057   2.3543  446.595   7.0189  427.840   14.168  465.008   13.910  206.651   3.4280  215.463   3.2279 -8.812012 4.708589 
1 1 1  -20   13    8 o   45.545   1.7077   22.692   0.9443   14.239   2.3163   28.511   1.5944   37.704   3.0717   53.386   1.4932 -15.68161 3.415382 
1 1 1  -20   13    9 o  168.555   2.3905  285.969   4.9233  280.535   14.159  288.866   7.5479  167.225   4.2335  169.886   2.2215 -2.660995 4.780916 
1 1 1  -20   13   10 o  121.588   1.7762  148.590   2.6883  146.006   7.5203  150.027   4.1841  120.724   3.1146  122.452   1.7084 -1.728165 3.552430 
1 1 1  -20   13   11 o   40.119   2.1722   15.982   0.9664   16.487   3.2287   15.765   1.3793   40.543   3.9818   39.694   1.7374 0.8488503 4.344326 
1 1 1  -20   13   12 f  267.802   2.6118  717.564   9.8684  760.934   20.831  678.524   18.751  275.457   3.7812  260.147   3.6040 15.30942 5.223646 
1 1 1  -20   13   13 o   22.746   2.6354   5.1804   0.7763   5.7631   1.9999   4.8107   1.2687   23.578   4.4046   21.913   2.8949 1.664265 5.270714 
1 1 1  -20   13   14 o   63.341   1.3018   38.048   1.1109   55.735   2.9092   27.123   1.7971   74.621   1.9493   52.060   1.7260 22.56089 2.603614 
1 1 1  -20   13   15 o  138.548   1.6523  189.232   3.1803  221.872   7.4189  164.742   5.5665  148.826   2.4925  128.269   2.1698 20.55763 3.304630 
1 1 1  -20   13   16 o   95.062   1.5267   87.953   1.9997  114.592   4.8476   69.249   3.4038  106.962   2.2660   83.162   2.0465 23.80025 3.053364 
1 1 1  -20   13   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   13   18 o   79.422   1.4241   62.523   1.5835   72.809   3.5574   54.270   2.8539   85.241   2.0867   73.603   1.9387 11.63799 2.848290 
1 1 1  -20   13   19 o  109.717   1.6588  119.202   2.5380  137.730   5.8153  104.853   4.5035  117.167   2.4816  102.267   2.2019 14.90062 3.317632 
1 1 1  -20   13   20 o   77.899   1.3557   60.757   1.4920   64.205   3.0904   57.539   2.8846   80.032   1.9308   75.766   1.9036 4.266068 2.711388 
1 1 1  -20   13   21 o   60.035   1.4860   35.838   1.2481   40.086   2.8047   32.431   2.2487   63.201   2.2189   56.868   1.9771 6.333500 2.971950 
1 1 1  -20   13   22 o   14.011   3.3914   1.8008   0.7999   1.3732   1.9999   2.0859   1.3332   13.748   5.2374   14.273   4.3100 -0.5252962 6.782757 
1 1 1  -20   13   23 f   43.411   1.7572   19.299   1.0435   16.312   2.2948   21.790   1.9139   40.235   2.8517   46.587   2.0540 -6.351944 3.514435 
1 1 1  -20   13   24 o   64.786   1.4434   42.180   1.3208   45.226   2.6726   39.205   2.6112   67.106   1.9914   62.465   2.0901 4.640148 2.886887 
1 1 1  -20   13   25 o   56.972   1.4331   32.732   1.1448   30.843   2.4207   34.428   2.1719   55.385   2.1854   58.560   1.8544 -3.175106 2.866156 
1 1 1  -20   13   26 o   39.603   1.5904   15.820   0.8883   16.696   1.7449   14.911   1.8094   40.735   2.1418   38.472   2.3516 2.263165 3.180752 
1 1 1  -20   13   27 o   42.045   1.7021   17.882   1.0077   16.712   2.0705   18.991   1.9630   40.680   2.5449   43.410   2.2610 -2.730293 3.404198 
1 1 1  -20   13   28 o   51.977   1.5757   27.719   1.1220   31.095   2.0582   23.673   2.4668   55.587   1.8514   48.366   2.5502 7.221581 3.151318 
1 1 1  -20   13   29 o   46.447   1.7195   21.881   1.0681   22.005   1.7971   21.701   2.6327   46.720   1.9233   46.174   2.8509 0.5461502 3.438970 
1 1 1  -20   13   30 o   37.450   2.0957   14.767   1.0303   16.586   1.7725   12.242   2.4607   40.476   2.1896   34.425   3.5740 6.050770 4.191409 
1 1 1  -20   13   31 o   43.531   2.0253   19.693   1.1591   20.880   1.9476   17.947   2.8631   45.397   2.1451   41.665   3.4359 3.732174 4.050559 
1 1 1  -20   13   32 o   61.054   1.7522   38.483   1.4395   40.765   2.4945   35.368   3.4038   63.445   1.9658   58.663   2.9011 4.782127 3.504437 
1 1 1  -20   13   33 o   14.418   3.5607   1.8932   0.9548   2.8907   1.5053   0.1628   2.6112   16.133   4.4983   12.703   5.5208 3.430133 7.121409 
1 1 1  -20   13   34 o   24.869   3.1600   6.5945   1.0104   5.7631   1.6189   7.9749   2.6880   23.402   3.4590   26.336   5.2895 -2.934221 6.320075 
1 1 1  -20   13   35 o   48.136   1.7820   23.944   1.2060   25.485   2.3347   22.297   2.4945   49.839   2.3423   46.432   2.6862 3.407204 3.563926 
1 1 1  -20   13   36 o   31.736   2.3277   10.601   0.9598   10.303   1.5483   11.087   2.5252   31.564   2.4526   31.908   3.9569 -0.3439007 4.655384 
1 1 1  -20   13   37 o   24.524   3.5407   7.2880   1.0407   7.8397   1.5913   6.2454   3.0075   27.268   2.9178   21.780   6.4524 5.488245 7.081476 
1 1 1  -20   13   38 o   17.708   3.6318   3.7577   1.1228   5.4190   1.6988   0.5192   3.3116   21.846   4.0402   13.570   6.0362 8.275852 7.263506 
1 1 1  -20   13   39 o   45.304   2.0760   22.641   1.2180   25.817   2.0920   18.214   2.9153   49.950   2.0941   40.657   3.5853 9.292805 4.152038 
1 1 1  -20   13   40 o   44.336   2.8419   22.557   1.7341   22.674   3.0966   22.407   3.9414   45.254   3.4213   43.418   4.5389 1.836246 5.683891 
1 1 1  -20   14    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   14    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   14    5 o  101.400   1.9709  100.264   2.5507   92.971   3.9629  113.437   7.1578   96.389   2.0557  106.412   3.3632 -10.02240 3.941714 
1 1 1  -20   14    6 o  310.759   2.9366  968.470   12.905  972.917   25.734  963.996   25.888  311.479   4.1310  310.039   4.1749 1.440643 5.873222 
1 1 1  -20   14    7 o  150.635   2.1881  226.315   4.4099  232.332   11.001  222.290   7.3605  152.253   3.6127  149.016   2.4697 3.237793 4.376169 
1 1 1  -20   14    8 o   80.711   1.9791   63.089   1.5866   69.879   6.2024   60.755   2.1320   83.490   3.7144   77.932   1.3678 5.557747 3.958278 
1 1 1  -20   14    9 o  103.132   1.7392  101.622   2.0957  120.717   6.8168   93.146   3.0259  109.773   3.1049   96.490   1.5680 13.28294 3.478392 
1 1 1  -20   14   10 o  103.294   1.9294  106.334   2.2393  108.190   7.3236  105.517   3.2256  103.891   3.5247  102.697   1.5704 1.193733 3.858708 
1 1 1  -20   14   11 o  114.425   1.7721  130.804   2.4544  132.007   7.2253  130.185   3.7171  114.782   3.1474  114.069   1.6293 0.7129898 3.544152 
1 1 1  -20   14   12 o  116.513   1.5528  135.157   2.4941  141.505   5.8184  130.394   4.3653  118.881   2.4471  114.146   1.9122 4.734604 3.105623 
1 1 1  -20   14   13 o   64.424   1.2071   41.524   1.0995   40.206   2.1658   42.882   2.2333   63.387   1.7084   65.462   1.7058 -2.075275 2.414208 
1 1 1  -20   14   14 o  103.944   1.4838  107.268   2.1433  116.521   4.9213  100.129   3.7970  107.871   2.2811  100.017   1.8982 7.853996 2.967595 
1 1 1  -20   14   15 o  117.093   1.5668  134.374   2.5320  162.149   6.0764  114.533   4.3407  127.231   2.3879  106.955   2.0292 20.27570 3.133691 
1 1 1  -20   14   16 o  149.984   2.6074   0.0000   0.0000  ?   ?   225.482   7.8213  ?   ?   149.984   2.6074      ?      ? 
1 1 1  -20   14   17 o   26.271   2.5778   7.4543   0.8285   5.4282   2.0152   8.8689   1.4070   22.798   4.5810   29.744   2.3651 -6.946768 5.155526 
1 1 1  -20   14   18 o   69.230   1.3904   47.515   1.3484   56.635   3.0106   40.117   2.4422   75.181   2.0022   63.279   1.9297 11.90186 2.780772 
1 1 1  -20   14   19 o   67.099   1.2721   44.563   1.1894   57.394   2.6757   34.296   2.1412   75.692   1.7675   58.507   1.8299 17.18477 2.544101 
1 1 1  -20   14   20 o   12.498   2.7587   1.4494   0.5263   2.3747   1.3486   0.8571   0.8632   15.113   4.2721   9.8839   3.4914 5.228608 5.517326 
1 1 1  -20   14   21 o   77.772   1.4124   60.153   1.5333   66.269   3.4714   55.314   2.7464   81.266   2.1358   74.278   1.8487 6.988197 2.824774 
1 1 1  -20   14   22 o   15.933   3.0442   2.6881   0.7242   1.3978   1.8678   3.5051   1.1827   13.517   5.0861   18.350   3.3467 -4.833529 6.088383 
1 1 1  -20   14   23 o   66.951   1.4354   44.335   1.3354   51.610   3.1089   38.858   2.3409   71.674   2.1688   62.228   1.8809 9.446358 2.870752 
1 1 1  -20   14   24 o   30.403   1.9738   9.3169   0.8479   8.7521   1.6466   9.9164   1.7480   29.454   2.7952   31.353   2.7876 -1.898722 3.947611 
1 1 1  -20   14   25 o   30.966   1.8547   9.6203   0.8039   11.916   1.7418   7.6523   1.4930   34.389   2.5326   27.542   2.7103 6.846201 3.709419 
1 1 1  -20   14   26 o   44.335   1.6539   19.890   1.0280   16.524   2.0183   23.384   2.0951   40.473   2.4934   48.197   2.1735 -7.723724 3.307703 
1 1 1  -20   14   27 f   20.443   2.8836   4.3636   0.8170   3.0996   1.5268   5.8184   1.7572   17.024   4.4389   23.863   3.6818 -6.839272 5.767122 
1 1 1  -20   14   28 o   14.089   2.6449   1.8159   0.6817   3.9076   1.2964  -0.5038   1.4377   19.261   3.4939   8.9178   3.9716 10.34343 5.289740 
1 1 1  -20   14   29 o   64.496   1.4706   42.126   1.3358   45.171   2.6204   38.959   2.7249   66.916   1.9580   62.076   2.1948 4.840275 2.941229 
1 1 1  -20   14   30 o   44.533   1.8991   19.546   1.1295   16.847   1.8248   23.931   2.9645   40.766   2.2381   48.299   3.0689 -7.533611 3.798283 
1 1 1  -20   14   31 f   20.293   3.4310   4.5531   0.9293   4.9244   1.4715   3.9168   2.5221   21.825   3.3710   18.761   5.9768 3.064709 6.861933 
1 1 1  -20   14   32 o   31.315   2.6731   10.421   1.1319   11.256   1.9999   9.3327   2.6081   33.040   3.0264   29.590   4.4071 3.450203 5.346213 
1 1 1  -20   14   33 o   10.721   3.1591   0.4242   0.7959   0.0399   1.5022   0.8571   1.6927   9.7794   4.2179   11.663   4.7042 -1.883693 6.318226 
1 1 1  -20   14   34 o   11.677   3.2928   0.9402   0.7840   1.1858   1.2380   0.5161   2.1381   11.337   4.1633   12.017   5.1027 -0.6799755 6.585643 
1 1 1  -20   14   35 o   34.088   2.6844   12.139   1.1469   11.406   1.7695   13.489   3.2594   33.216   2.6636   34.960   4.6615 -1.744522 5.368862 
1 1 1  -20   14   36 o   16.425   3.7631   2.8889   0.9154   1.7265   1.4008   5.0811   2.6419   12.761   4.4534   20.089   6.0672 -7.327987 7.526262 
1 1 1  -20   14   37 o   31.642   2.7164   10.807   1.1555   9.8703   1.9169   12.230   2.9092   30.416   3.1512   32.868   4.4255 -2.452810 5.432809 
1 1 1  -20   14   38 o   39.571   2.1661   16.709   1.2011   17.043   2.2518   16.328   2.5743   40.195   2.8010   38.947   3.3049 1.248428 4.332249 
1 1 1  -20   14   39 o   29.701   3.2348   10.098   1.1849   9.3512   1.8616   11.406   3.2594   29.425   3.1633   29.977   5.6435 -0.5518742 6.469572 
1 1 1  -20   15    1 o   85.960   1.3136   73.816   1.5932   66.398   3.0597   81.875   3.3239   81.461   1.8780   90.459   1.8372 -8.998169 2.627241 
1 1 1  -20   15    2 o  352.580   3.2450  1246.60   16.170  1190.52   31.503  1305.74   33.224  344.443   4.5731  360.717   4.6052 -16.27350 6.490087 
1 1 1  -20   15    3 o  230.606   2.2242  532.062   7.2447  554.354   15.065  511.411   13.956  235.247   3.2020  225.965   3.0881 9.281998 4.448492 
1 1 1  -20   15    4 o   64.434   1.3030   41.563   1.1803   48.519   2.4515   35.104   2.2764   69.637   1.7602   59.230   1.9216 10.40754 2.605912 
1 1 1  -20   15    5 o  390.044   3.4833  1528.05   19.204  1546.97   37.890  1508.61   38.941  392.525   4.8264  387.563   5.0238 4.962128 6.966562 
1 1 1  -20   15    6 o  121.671   1.5550  147.913   2.6674  153.664   5.6494  142.768   5.0534  123.904   2.2797  119.438   2.1155 4.466141 3.110081 
1 1 1  -20   15    7 o  138.994   1.8459  196.726   3.3180  179.773   8.4971  207.587   5.4436  133.956   3.1716  144.032   1.8897 -10.07536 3.691896 
1 1 1  -20   15    8 o  172.840   2.0832  298.746   4.6286  301.123   12.383  297.326   7.3912  173.322   3.5723  172.357   2.1442 0.9647522 4.166395 
1 1 1  -20   15    9 o   79.507   1.6179   62.360   1.5135   65.956   4.7094   60.657   2.2303   81.148   2.9017   77.867   1.4321 3.280678 3.235883 
1 1 1  -20   15   10 o  181.966   2.4022  329.093   5.3144  340.774   15.667  323.097   8.0425  184.271   4.2511  179.660   2.2383 4.611420 4.804347 
1 1 1  -20   15   11 o   79.721   1.7717   60.485   1.7680   75.239   5.2593   53.013   2.6634   86.657   3.0345   72.785   1.8297 13.87211 3.543448 
1 1 1  -20   15   12 o  117.699   1.5259  136.534   2.4886  157.867   5.8491  120.736   4.3315  125.567   2.3291  109.831   1.9719 15.73605 3.051723 
1 1 1  -20   15   13 o  100.312   1.4400   98.892   1.9897  115.105   4.7770   87.318   3.4099  107.219   2.2277   93.405   1.8254 13.81425 2.880002 
1 1 1  -20   15   14 o   48.921   1.6068   25.005   1.0086   19.698   2.4760   28.653   1.7019   44.333   2.7925   53.509   1.5903 -9.175846 3.213606 
1 1 1  -20   15   15 o   77.096   1.5987   58.855   1.6813   63.941   4.0796   55.290   2.8600   79.879   2.5536   74.313   1.9243 5.566345 3.197484 
1 1 1  -20   15   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   15   17 o   76.860   1.3308   59.171   1.4452   59.320   2.9645   59.028   2.8201   76.952   1.9262   76.769   1.8368 0.1834030 2.661552 
1 1 1  -20   15   18 o   91.072   1.5192   82.641   1.9450   96.381   4.2179   70.883   3.6096   98.054   2.1508   84.090   2.1463 13.96407 3.038478 
1 1 1  -20   15   19 o   14.080   3.1767   1.8834   0.7515   0.8632   1.7541   2.6481   1.3148   12.270   4.8465   15.890   4.1081 -3.619731 6.353391 
1 1 1  -20   15   20 o   16.454   2.7251   2.6293   0.6933   4.9244   1.5759   0.8264   1.2380   22.090   3.5670   10.818   4.1208 11.27282 5.450214 
1 1 1  -20   15   21 o   35.974   1.7516   12.895   0.8823   14.441   1.9753   11.646   1.5944   37.898   2.6061   34.051   2.3412 3.847244 3.503224 
1 1 1  -20   15   22 o   89.228   1.5167   79.923   1.9125   81.236   3.9291   78.677   3.7263   89.935   2.1844   88.521   2.1048 1.414093 3.033423 
1 1 1  -20   15   23 o   74.587   1.4042   55.755   1.4786   60.159   3.0935   51.723   2.8324   77.401   1.9984   71.773   1.9732 5.627846 2.808346 
1 1 1  -20   15   24 o   83.786   1.6253   70.260   1.8805   73.531   4.3622   67.781   3.3055   85.433   2.5530   82.139   2.0121 3.293709 3.250617 
1 1 1  -20   15   25 o   52.903   1.5771   28.057   1.1590   29.162   2.6327   27.187   2.0705   53.797   2.4469   52.010   1.9905 1.787079 3.154268 
1 1 1  -20   15   26 o   79.731   1.6019   64.035   1.8060   63.059   3.5604   65.040   3.6649   79.118   2.2501   80.343   2.2808 -1.225334 3.203868 
1 1 1  -20   15   27 o   26.703   2.3608   7.2756   0.8882   8.1654   1.8125   6.4205   1.7418   28.326   3.1993   25.079   3.4726 3.246983 4.721695 
1 1 1  -20   15   28 o   40.224   1.7650   16.441   0.9955   17.280   1.8893   15.507   2.1043   41.352   2.2844   39.095   2.6913 2.257126 3.530053 
1 1 1  -20   15   29 o   49.945   1.4765   25.027   1.0229   23.697   1.8094   26.757   2.3531   48.480   1.8661   51.409   2.2886 -2.928867 2.953018 
1 1 1  -20   15   30 o   22.016   2.7154   5.1770   0.8116   6.7430   1.6804   3.7140   1.5698   25.583   3.2842   18.448   4.3252 7.134926 5.430739 
1 1 1  -20   15   31 o   12.693   3.3949   1.3032   0.8439   0.7895   1.6159   1.8647   1.7664   11.468   4.6083   13.918   4.9864 -2.449784 6.789765 
1 1 1  -20   15   32 o   50.053   1.6441   24.909   1.1156   21.934   1.8524   29.414   2.8047   46.512   1.9914   53.595   2.6166 -7.083897 3.288155 
1 1 1  -20   15   33 o   67.519   1.5430   46.691   1.4533   48.897   2.7034   44.126   3.1427   69.384   1.9481   65.654   2.3933 3.729630 3.085973 
1 1 1  -20   15   34 o   10.714   3.3931  -0.5864   0.9452  -1.6036   1.4776   1.2196   2.6235   7.5820   3.6003   13.845   5.7524 -6.263303 6.786172 
1 1 1  -20   15   35 o   20.606   3.5739   5.0823   1.0463   6.1286   1.6835   3.3638   2.7648   24.027   3.5032   17.185   6.2304 6.841869 7.147727 
1 1 1  -20   15   36 o   8.5847   2.8301  -0.8480   0.7274  -1.0506   1.1305  -0.4823   2.0398   6.8387   3.2118   10.331   4.6607 -3.491934 5.660217 
1 1 1  -20   15   37 o   33.729   2.1938   11.364   0.9713   8.4941   1.5084   16.555   2.7279   28.439   2.6519   39.020   3.4955 -10.58131 4.387655 
1 1 1  -20   15   38 o   15.057   4.0078   2.5160   1.0610   2.4760   1.5544   2.6020   3.3423   14.485   4.7000   15.629   6.4932 -1.144761 8.015680 
1 1 1  -20   15   39 o   51.316   1.7498   27.241   1.1772   25.799   1.9016   29.586   3.0904   50.061   1.8993   52.571   2.9393 -2.510567 3.499506 
1 1 1  -20   16    1 o  174.447   1.8573  304.502   4.5791  314.726   9.4187  294.829   8.9119  177.293   2.6563  171.602   2.5967 5.690979 3.714629 
1 1 1  -20   16    2 o  128.120   1.5957  164.025   2.8811  169.854   6.1163  158.835   5.4467  130.264   2.3477  125.977   2.1618 4.286819 3.191369 
1 1 1  -20   16    3 f  166.048   1.7948  275.941   4.1889  274.551   7.8612  277.527   8.9672  165.612   2.3734  166.483   2.6931 -0.8711853 3.589688 
1 1 1  -20   16    4 o   91.744   1.3236   84.302   1.7149   89.383   3.4283   79.218   3.4314   94.514   1.8137   88.974   1.9283 5.540031 2.647227 
1 1 1  -20   16    5 o   73.436   1.2909   53.867   1.3324   55.407   2.8723   52.534   2.4852   74.410   1.9301   72.461   1.7149 1.949188 2.581852 
1 1 1  -20   16    6 o  217.798   2.1781  474.425   6.6906  457.506   12.712  493.225   14.125  213.718   2.9740  221.877   3.1831 -8.159271 4.356219 
1 1 1  -20   16    7 o  173.632   2.3923  297.804   4.8785  314.735   15.209  289.809   7.1823  177.098   4.2941  170.166   2.1104 6.932526 4.784638 
1 1 1  -20   16    8 o  202.340   2.4973  410.317   6.2776  410.702   17.716  410.106   9.7229  202.283   4.3791  202.398   2.4019 -0.1147156 4.994541 
1 1 1  -20   16    9 o  155.164   2.1103  243.138   4.1252  234.092   11.244  248.380   6.5157  152.795   3.6793  157.534   2.0680 -4.738937 4.220653 
1 1 1  -20   16   10 o   85.113   1.7655   70.145   1.7188   79.135   5.6678   66.232   2.4668   88.863   3.1891   81.364   1.5159 7.498985 3.531063 
1 1 1  -20   16   11 o  111.123   1.9366  113.183   2.2270  148.774   8.7091  100.955   2.9921  121.795   3.5753  100.451   1.4893 21.34393 3.873122 
1 1 1  -20   16   12 o  129.077   1.6507  167.277   2.9899  160.349   6.3437  173.454   5.6555  126.529   2.5068  131.626   2.1483 -5.096611 3.301438 
1 1 1  -20   16   13 o  108.055   1.4548  117.343   2.2092  108.592   4.5773  125.507   4.2701  104.138   2.1977  111.973   1.9067 -7.835457 2.909564 
1 1 1  -20   16   14 o   90.630   1.5128   81.756   1.8736   85.546   4.4759   79.027   3.2225   92.408   2.4218   88.852   1.8134 3.555443 3.025508 
1 1 1  -20   16   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   16   16 o   78.514   1.3658   62.250   1.4865   57.072   3.2532   66.607   2.7371   75.467   2.1554   81.562   1.6780 -6.094543 2.731547 
1 1 1  -20   16   17 o   98.823   1.3919   97.805   1.9382   85.531   3.7417  110.997   4.0212   92.387   2.0250  105.258   1.9102 -12.87125 2.783786 
1 1 1  -20   16   18 o   61.469   1.4335   37.632   1.2231   40.031   2.8047   35.776   2.1688   63.181   2.2196   59.757   1.8147 3.424000 2.867016 
1 1 1  -20   16   19 o   31.066   1.9181   9.2539   0.7918   12.079   2.1320   7.5848   1.2595   34.642   3.0772   27.491   2.2908 7.151119 3.836250 
1 1 1  -20   16   20 o   45.172   1.5533   18.922   0.9145   28.431   2.6235   13.833   1.4039   53.200   2.4657   37.144   1.8898 16.05690 3.106602 
1 1 1  -20   16   21 o   16.816   3.0168   3.0008   0.6956   2.4975   1.8002   3.3178   1.1336   15.779   5.0518   17.852   3.2990 -2.072636 6.033560 
1 1 1  -20   16   22 o   68.465   1.5976   45.835   1.4747   54.491   3.7663   40.265   2.4238   73.587   2.5591   63.343   1.9132 10.24360 3.195206 
1 1 1  -20   16   23 o   80.558   1.5073   64.728   1.7054   74.124   3.7509   56.893   3.1273   85.868   2.1841   75.248   2.0780 10.62082 3.014696 
1 1 1  -20   16   24 o   19.328   3.1672   3.8563   0.7839   4.3377   2.1750   3.5850   1.2257   20.136   5.3202   18.520   3.4380 1.616220 6.334331 
1 1 1  -20   16   25 o   36.905   1.8376   13.752   0.9584   14.196   1.9046   13.302   1.9292   37.513   2.5386   36.297   2.6575 1.215492 3.675200 
1 1 1  -20   16   26 o   15.311   3.6282   2.3224   0.9262   2.3224   1.8401   2.3224   1.8647   15.296   5.1141   15.326   5.1481 -0.2982330E-01 7.256474 
1 1 1  -20   16   27 o   60.626   1.5048   36.882   1.2819   39.865   2.7986   34.360   2.3654   62.854   2.2263   58.398   2.0253 4.455547 3.009640 
1 1 1  -20   16   28 o   44.184   1.4230   19.713   0.8806   23.955   1.8463   15.845   1.6835   48.755   1.8934   39.613   2.1249 9.142357 2.846065 
1 1 1  -20   16   29 o   43.052   1.7713   18.838   1.0769   19.188   2.1043   18.472   2.2057   43.484   2.4196   42.621   2.5876 0.8632774 3.542641 
1 1 1  -20   16   30 o   43.511   1.7669   19.186   1.0639   18.601   1.8831   19.946   2.4453   42.837   2.1980   44.185   2.7671 -1.348171 3.533898 
1 1 1  -20   16   31 o   9.5263   2.9029  -0.4932   0.7599  -1.8094   1.4623   0.9308   1.5821   7.4113   3.5404   11.641   4.6013 -4.229969 5.805706 
1 1 1  -20   16   32 o   42.557   1.8038   18.593   1.0578   18.960   1.8862   18.125   2.4084   43.169   2.1847   41.946   2.8709 1.222427 3.607600 
1 1 1  -20   16   33 o   50.673   1.8730   25.404   1.2226   22.324   1.8985   30.975   3.4345   46.838   2.0266   54.509   3.1504 -7.670258 3.745990 
1 1 1  -20   16   34 o   26.500   3.4828   8.1098   1.0093   8.4234   1.4715   7.4250   3.2133   28.571   2.5752   24.430   6.4720 4.140059 6.965516 
1 1 1  -20   16   35 o   22.889   3.9268   6.2480   1.2198   6.4451   1.9661   5.9259   3.2133   24.342   4.0385   21.437   6.7357 2.905237 7.853638 
1 1 1  -20   16   36 o   14.038   3.4244   1.3620   0.9233  -0.8755   1.5299   4.7677   2.3286   8.4491   3.8930   19.627   5.6349 -11.17739 6.848871 
1 1 1  -20   16   37 o   20.743   4.1615   5.2799   1.2062   3.7908   1.9323   7.7537   3.2102   17.549   5.1639   23.938   6.5272 -6.388613 8.322939 
1 1 1  -20   16   38 o   29.754   2.5118   9.7510   1.0350   10.021   1.8831   9.4218   2.2979   30.542   3.0829   28.966   3.9665 1.575970 5.023672 
1 1 1  -20   16   39 o   43.521   2.6165   21.267   1.5748   22.659   2.9061   19.621   3.4376   45.678   3.1811   41.365   4.1552 4.313313 5.233048 
1 1 1  -20   17    1 o  136.273   1.5782  185.050   3.0251  200.138   6.5618  172.145   5.6125  141.398   2.3203  131.148   2.1398 10.25063 3.156347 
1 1 1  -20   17    2 o  112.273   1.4214  125.100   2.2327  113.974   4.0274  138.940   5.0104  106.723   1.8868  117.823   2.1263 -11.09991 2.842732 
1 1 1  -20   17    3 o  142.668   1.7231  203.714   3.4757  209.019   7.0717  198.586   6.8352  144.493   2.4471  140.843   2.4265 3.650818 3.446197 
1 1 1  -20   17    4 o  240.604   2.4713  580.301   8.4032  583.237   16.481  577.247   17.145  241.237   3.4160  239.970   3.5723 1.266785 4.942687 
1 1 1  -20   17    5 o  160.512   1.8005  257.702   4.0733  252.675   7.7322  263.298   8.6077  158.868   2.4335  162.156   2.6542 -3.287842 3.600925 
1 1 1  -20   17    6 o   97.967   2.2613   97.787   2.6139   91.453   7.7844  100.989   3.9352   95.478   4.0766  100.456   1.9587 -4.977760 4.522688 
1 1 1  -20   17    7 o   70.346   1.7098   47.729   1.3566   54.402   4.5711   44.913   1.9292   73.688   3.1017   67.003   1.4396 6.684822 3.419501 
1 1 1  -20   17    8 o  207.248   2.6706  430.449   6.6414  431.717   19.753  429.806   10.005  207.300   4.7643  207.195   2.4145 0.1054382 5.341226 
1 1 1  -20   17    9 o  110.862   1.7876  124.387   2.4658  118.536   6.8321  127.691   3.8584  108.759   3.1409  112.965   1.7078 -4.205681 3.575202 
1 1 1  -20   17   10 o  113.896   2.0204  123.630   2.4769  145.646   8.9457  115.200   3.4253  120.492   3.7121  107.300   1.5961 13.19274 4.040730 
1 1 1  -20   17   11 o   47.637   2.0050   18.784   0.9334   32.185   4.1871   14.939   1.2012   56.635   3.6966   38.639   1.5543 17.99533 4.010088 
1 1 1  -20   17   12 o   15.451   3.0895   2.4274   0.7404   0.9523   1.9630   3.3208   1.1889   13.005   5.1300   17.897   3.4443 -4.892177 6.179060 
1 1 1  -20   17   13 o   68.390   1.5160   0.0000   0.0000  ?   ?    46.805   2.0736  ?   ?    68.390   1.5160      ?      ? 
1 1 1  -20   17   14 o   96.387   1.8613   0.0000   0.0000  ?   ?    93.017   3.5881  ?   ?    96.387   1.8613      ?      ? 
1 1 1  -20   17   15 o   47.109   1.4397   22.004   0.9475   24.871   2.1473   19.741   1.6957   49.821   2.1550   44.396   1.9098 5.425468 2.879487 
1 1 1  -20   17   16 o   99.032   1.5377   96.082   2.0440  110.435   5.2316   86.879   3.3546  104.929   2.4929   93.135   1.8009 11.79372 3.075403 
1 1 1  -20   17   17 o   62.456   1.3782   38.211   1.1822   45.711   2.8785   32.984   2.0060   67.527   2.1313   57.384   1.7479 10.14299 2.756377 
1 1 1  -20   17   18 o   70.985   1.3233   50.430   1.3258   52.510   2.7802   48.534   2.5344   72.377   1.9206   69.592   1.8209 2.785164 2.646571 
1 1 1  -20   17   19 o   72.000   1.3611   51.699   1.3767   56.291   3.0136   47.837   2.5344   74.919   2.0113   69.081   1.8344 5.837761 2.722153 
1 1 1  -20   17   20 o  105.140   1.6170  109.064   2.3463  126.898   5.5972   96.193   4.0397  112.368   2.4905   97.910   2.0629 14.45802 3.233970 
1 1 1  -20   17   21 o  121.288   1.7411  147.546   2.9798  160.598   6.2792  135.758   5.6709  126.374   2.4844  116.202   2.4401 10.17222 3.482269 
1 1 1  -20   17   22 o  106.746   1.6503  113.968   2.4761  124.739   5.4067  104.869   4.5681  111.350   2.4278  102.143   2.2361 9.206276 3.300669 
1 1 1  -20   17   23 o  122.182   1.6959  150.335   2.9223  166.902   5.9781  134.492   5.7170  128.795   2.3208  115.568   2.4734 13.22720 3.391736 
1 1 1  -20   17   24 o  103.235   1.6382  107.122   2.3876  111.977   4.9981  102.682   4.5711  105.456   2.3698  101.014   2.2626 4.441399 3.276481 
1 1 1  -20   17   25 o   69.462   1.5016   48.449   1.4674   50.448   3.1549   46.710   2.7433   70.777   2.2288   68.148   2.0127 2.628822 3.003113 
1 1 1  -20   17   26 o   50.756   1.6058   25.893   1.1439   27.172   2.4975   24.813   2.1105   51.882   2.4069   49.630   2.1262 2.252514 3.211562 
1 1 1  -20   17   27 f   39.948   1.5921   16.087   0.8964   16.666   1.9016   15.572   1.6957   40.610   2.3412   39.286   2.1582 1.324310 3.184219 
1 1 1  -20   17   28 o   23.003   3.0415   5.6820   0.9123   5.9965   1.5452   5.2285   2.2272   24.207   3.1917   21.798   5.1785 2.408989 6.083043 
1 1 1  -20   17   29 o   28.337   2.5783   8.4158   0.9556   8.7828   1.5882   7.8612   2.3992   29.345   2.7062   27.330   4.3894 2.014769 5.156565 
1 1 1  -20   17   30 o   12.181   3.3358   1.0936   0.8255   1.4715   1.6650   0.7219   1.6374   12.950   4.8160   11.413   4.6171 1.536537 6.671673 
1 1 1  -20   17   31 o   42.763   1.6620   18.881   0.9837   21.673   1.8739   15.796   2.0705   46.237   2.0264   39.290   2.6350 6.947266 3.324064 
1 1 1  -20   17   32 o   45.292   1.8068   19.720   1.0828   14.727   1.6988   28.496   2.9860   38.012   2.2345   52.572   2.8399 -14.55938 3.613622 
1 1 1  -20   17   33 o   13.107   3.7042   1.2671   1.0052   1.5084   1.6343   0.8817   2.6112   12.764   4.7665   13.450   5.6715 -0.6858416 7.408453 
1 1 1  -20   17   34 o   47.739   1.9244   23.041   1.2313   20.724   2.0183   26.668   3.1580   44.991   2.2430   50.486   3.1276 -5.495152 3.848761 
1 1 1  -20   17   35 o   32.496   2.2755   10.944   1.0183   9.3481   1.7388   13.200   2.4576   29.862   2.9113   35.129   3.4980 -5.266457 4.550984 
1 1 1  -20   17   36 o   13.839   3.7747   1.8256   0.8986   1.7265   1.2718   2.0644   3.0628   12.591   4.2516   15.086   6.2384 -2.494860 7.549391 
1 1 1  -20   17   37 o   12.243   3.6510   0.6863   1.0768   1.5176   1.6466  -0.8847   3.1119   12.458   4.7505   12.027   5.5455 0.4316111 7.302076 
1 1 1  -20   17   38 f   42.511   2.0977   19.344   1.1284   19.437   1.7940   19.188   3.0413   43.359   2.0688   41.663   3.6498 1.695553 4.195387 
1 1 1  -20   17   39 o   11.805   3.7392  -0.3052   1.2141  -2.3132   1.9784   2.8846   3.1427   8.2241   3.9732   15.385   6.3357 -7.161074 7.478446 
1 1 1  -20   18    1 o   53.577   1.2305   28.715   0.9320   28.201   1.8309   29.248   1.8985   53.089   1.7244   54.066   1.7557 -0.9764519 2.460907 
1 1 1  -20   18    2 o  136.003   1.5633  185.168   3.0049  184.003   6.1256  186.289   5.8982  135.581   2.2590  136.426   2.1617 -0.8451538 3.126676 
1 1 1  -20   18    3 o   82.840   1.2469   68.609   1.4536   67.682   2.7371   69.658   3.0996   82.247   1.6640   83.433   1.8576 -1.186012 2.493869 
1 1 1  -20   18    4 o   34.122   1.6999   11.810   0.8006   8.5924   1.5636   15.185   1.6404   29.292   2.6690   38.951   2.1058 -9.658558 3.399728 
1 1 1  -20   18    5 o  103.041   1.3670  106.032   1.9826  110.146   4.2486  102.433   3.7171  104.908   2.0249  101.175   1.8370 3.732834 2.733992 
1 1 1  -20   18    6 f  106.816   1.8495  114.003   2.3524  115.012   7.0902  113.501   3.5205  107.125   3.3093  106.507   1.6527 0.6173325 3.699050 
1 1 1  -20   18    7 o  131.443   2.1923  165.107   3.1595  193.597   11.133  153.818   4.4114  138.904   4.0074  123.982   1.7790 14.92229 4.384552 
1 1 1  -20   18    8 o  207.012   2.6865  422.194   6.4338  451.611   20.549  408.785   9.3665  211.959   4.8473  202.064   2.3177 9.895599 5.372902 
1 1 1  -20   18    9 o  229.433   2.5843  528.336   7.4621  527.069   20.607  529.056   11.698  229.031   4.4987  229.836   2.5449 -0.8050537 5.168664 
1 1 1  -20   18   10 o  129.532   2.1698  163.776   3.1638  179.911   10.568  156.881   4.5158  133.865   3.9471  125.200   1.8034 8.664803 4.339627 
1 1 1  -20   18   11 o   82.524   1.5856   62.810   1.4768   83.193   5.1886   54.700   2.0644   91.108   2.8475   73.940   1.3960 17.16855 3.171285 
1 1 1  -20   18   12 o   89.715   1.7241   0.0000   0.0000  ?   ?    80.560   3.0935  ?   ?    89.715   1.7241      ?      ? 
1 1 1  -20   18   13 o  113.052   1.6497  125.564   2.5583  145.969   6.2177  111.299   4.3469  120.681   2.5761  105.422   2.0617 15.25953 3.299498 
1 1 1  -20   18   14 o  150.960   3.2366   0.0000   0.0000  ?   ?   228.870   9.7720  ?   ?   150.960   3.2366      ?      ? 
1 1 1  -20   18   15 o   98.989   1.4313   97.578   1.9907   88.845   3.6618  107.981   4.3622   94.173   1.9442  103.805   2.1012 -9.631699 2.862660 
1 1 1  -20   18   16 o   40.074   1.7475   16.813   0.8957   13.265   2.2118   19.228   1.5053   36.333   3.0438   43.816   1.7177 -7.482361 3.495068 
1 1 1  -20   18   17 o   82.217   1.4071   67.454   1.6196   71.433   3.5881   64.180   2.9522   84.404   2.1256   80.031   1.8444 4.372864 2.814222 
1 1 1  -20   18   18 o   85.181   1.4064   72.502   1.6862   77.448   3.6342   68.220   3.1457   87.873   2.0679   82.490   1.9067 5.382683 2.812773 
1 1 1  -20   18   19 o  111.940   1.6170  125.284   2.5356  132.271   5.5972  119.498   4.6356  114.751   2.4388  109.129   2.1239 5.622307 3.234036 
1 1 1  -20   18   20 o   66.319   1.5064   43.976   1.4010   46.544   3.0781   41.831   2.5713   68.072   2.2609   64.566   1.9912 3.506058 3.012742 
1 1 1  -20   18   21 o  114.382   1.6853  131.297   2.7179  137.152   5.7569  126.059   5.1487  116.771   2.4650  111.992   2.2987 4.779419 3.370507 
1 1 1  -20   18   22 o   55.494   1.3599   30.299   1.0464   37.190   2.4699   25.233   1.8155   60.845   2.0296   50.142   1.8104 10.70294 2.719742 
1 1 1  -20   18   23 o   56.720   1.4653   32.239   1.1717   36.231   2.4760   28.653   2.2241   60.046   2.0618   53.395   2.0827 6.650684 2.930635 
1 1 1  -20   18   24 o   55.301   1.5253   30.915   1.1849   27.212   2.3931   34.548   2.3470   51.981   2.3019   58.621   2.0019 -6.639320 3.050582 
1 1 1  -20   18   25 f   71.292   1.5670   50.895   1.5685   55.738   3.4468   46.851   2.8785   74.361   2.3176   68.222   2.1096 6.139168 3.133969 
1 1 1  -20   18   26 o   26.586   2.5430   7.5488   0.8854   9.5447   1.6988   5.3760   1.8493   30.687   2.7680   22.486   4.2667 8.200802 5.085954 
1 1 1  -20   18   27 o   32.599   2.3519   10.851   1.0826   11.689   2.2579   10.079   2.0797   33.803   3.3398   31.395   3.3122 2.407965 4.703700 
1 1 1  -20   18   28 o   21.709   3.2146   4.9845   0.9141   4.4175   1.5114   5.8522   2.3132   20.356   3.8526   23.062   5.1471 -2.706697 6.429243 
1 1 1  -20   18   29 o   17.656   3.6346   3.2564   0.9041   2.4668   1.4408   4.5865   2.4269   15.130   4.4612   20.181   5.7393 -5.050535 7.269287 
1 1 1  -20   18   30 o   13.231   3.4551   1.4349   0.7307   0.8847   1.0629   2.6450   2.3378   10.315   3.8456   16.147   5.7414 -5.832130 6.910250 
1 1 1  -20   18   31 o   48.812   1.6974   24.161   1.1630   22.254   2.1320   26.450   2.5590   46.752   2.2801   50.872   2.5151 -4.119659 3.394804 
1 1 1  -20   18   32 o   12.513   3.4330   1.0182   0.8929   1.8616   1.3732  -0.5499   2.5528   13.298   4.4178   11.729   5.2559 1.569308 6.865985 
1 1 1  -20   18   33 f   29.296   2.9854   9.6448   1.0152   10.334   1.5882   8.4234   2.8140   31.686   2.5062   26.906   5.4195 4.780178 5.970891 
1 1 1  -20   18   34 o   11.579   3.4931   0.4695   0.9223   0.8110   1.3824  -0.2150   2.7709   10.764   4.2863   12.394   5.5168 -1.629970 6.986258 
1 1 1  -20   18   35 o   15.009   3.5300   2.3914   0.9645   3.9045   1.8739   0.7864   1.9876   18.128   5.0065   11.891   4.9778 6.236501 7.060008 
1 1 1  -20   18   36 o   10.776   3.4899  -0.3793   1.0466  -0.3625   1.5882  -0.4116   3.0689   9.2000   4.1337   12.353   5.6242 -3.152888 6.979897 
1 1 1  -20   18   37 o   40.137   2.1520   17.034   1.1646   16.435   1.9661   17.904   2.8570   39.693   2.4766   40.580   3.5201 -0.8876572 4.304049 
1 1 1  -20   18   38 o   12.080   3.7282   0.7921   0.8342   0.1044   1.1121   2.8570   3.3393   8.4008   3.6263   15.760   6.5152 -7.359322 7.456409 
1 1 1  -20   19    1 o  220.486   2.1636  487.082   6.7454  486.052   13.354  488.134   13.630  220.254   3.0315  220.718   3.0878 -0.4634857 4.327145 
1 1 1  -20   19    2 o  172.453   1.7230  297.418   4.1919  289.318   7.9964  306.343   8.8105  169.996   2.3519  174.911   2.5186 -4.915482 3.445984 
1 1 1  -20   19    3 o  117.695   1.4988  138.590   2.4851  139.844   5.2500  137.463   4.7186  118.195   2.2209  117.195   2.0131 0.9996872 2.997542 
1 1 1  -20   19    4 o  258.427   2.4938  669.483   9.1103  676.451   18.586  662.784   17.870  259.736   3.5778  257.118   3.4750 2.617645 4.987620 
1 1 1  -20   19    5 o  107.665   1.4000  115.607   2.1237  131.067   4.5158  101.883   4.0090  114.436   1.9731  100.894   1.9867 13.54229 2.800016 
1 1 1  -20   19    6 o  237.473   2.7561  556.336   8.1070  598.560   23.510  534.113   12.374  244.023   4.8172  230.924   2.6792 13.09920 5.512122 
1 1 1  -20   19    7 o  110.869   1.9771  116.791   2.3161  138.406   8.5739  108.792   3.1734  117.463   3.6496  104.275   1.5216 13.18807 3.954138 
1 1 1  -20   19    8 o   63.642   2.0858   37.678   1.2243   46.519   5.3791   35.073   1.5852   68.074   3.9509   59.209   1.3386 8.864441 4.171515 
1 1 1  -20   19    9 o  131.501   2.0534  160.139   2.9473  207.492   10.746  142.243   4.0612  143.782   3.7369  119.220   1.7032 24.56171 4.106717 
1 1 1  -20   19   10 o  177.432   2.9001  317.852   6.3755  311.021   17.925  321.623   9.8949  175.717   5.1006  179.146   2.7617 -3.429947 5.800236 
1 1 1  -20   19   11 o  171.311   2.1707   0.0000   0.0000  ?   ?   293.892   7.4373  ?   ?   171.311   2.1707      ?      ? 
1 1 1  -20   19   12 o  155.586   1.8989  241.095   4.1288  260.373   9.2621  225.589   7.4496  161.134   2.8740  150.039   2.4826 11.09544 3.797779 
1 1 1  -20   19   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   19   14 o   59.847   1.3465   36.491   1.1096   30.305   2.3747   41.917   2.0828   54.990   2.1592   64.704   1.6095 -9.714169 2.693027 
1 1 1  -20   19   15 o   86.271   1.3662   74.511   1.6566   75.476   3.5543   73.670   3.1027   86.784   2.0478   85.759   1.8090 1.024574 2.732367 
1 1 1  -20   19   16 o  156.490   1.9236  242.587   4.1509  272.118   9.8519  221.085   7.1731  164.538   2.9938  148.442   2.4161 16.09663 3.847153 
1 1 1  -20   19   17 o   43.584   1.5811   19.055   0.9536   19.105   2.1688   19.016   1.7019   43.617   2.4862   43.550   1.9539 0.6690216E-01 3.162128 
1 1 1  -20   19   18 o   33.683   1.5848   11.415   0.7381   11.154   1.6681   11.621   1.3240   33.322   2.5030   34.043   1.9446 -0.7210274 3.169624 
1 1 1  -20   19   19 o  107.785   1.5466  115.782   2.3331  127.113   5.2163  106.614   4.2209  112.495   2.3184  103.076   2.0475 9.419350 3.093120 
1 1 1  -20   19   20 o  137.193   1.9477  188.463   3.7423  202.850   8.3067  176.667   6.8106  141.869   2.9276  132.516   2.5697 9.353394 3.895422 
1 1 1  -20   19   21 o   70.729   1.4715   50.224   1.4692   50.995   3.0597   49.511   2.8262   71.241   2.1474   70.217   2.0125 1.023773 2.943061 
1 1 1  -20   19   22 o   40.400   1.5218   16.396   0.8688   17.421   1.7848   15.425   1.6927   41.630   2.1437   39.170   2.1607 2.459980 3.043675 
1 1 1  -20   19   23 o   72.058   1.4569   52.438   1.4742   57.173   2.8692   47.435   3.0321   75.447   1.9015   68.669   2.2077 6.777580 2.913733 
1 1 1  -20   19   24 o  113.951   1.6849  131.175   2.7024  136.738   5.2040  125.165   5.6218  116.525   2.2330  111.377   2.5237 5.147827 3.369792 
1 1 1  -20   19   25 o   44.020   1.6527   19.639   1.0216   17.667   2.0951   21.516   1.9937   41.824   2.5047   46.215   2.1570 -4.390892 3.305457 
1 1 1  -20   19   26 o   11.655   3.1260   0.4212   0.8083   2.2794   1.6988  -1.2657   1.5421   14.978   4.9138   8.3319   3.8654 6.646023 6.251920 
1 1 1  -20   19   27 o   70.463   1.6682   50.059   1.6544   54.150   3.5727   46.532   3.0812   73.101   2.4437   67.824   2.2715 5.276505 3.336349 
1 1 1  -20   19   28 o   18.348   3.0836   3.7068   0.7501   4.1933   1.1704   2.8385   2.0890   20.259   2.8886   16.436   5.4489 3.823097 6.167208 
1 1 1  -20   19   29 o   84.698   1.7944   75.040   1.9628   82.093   3.2717   64.463   4.9060   90.183   1.8139   79.213   3.0967 10.96999 3.588839 
1 1 1  -20   19   30 o   23.134   3.2812   5.8752   0.9478   6.0395   1.4961   5.5910   2.5866   24.203   3.0907   22.065   5.7890 2.137642 6.562391 
1 1 1  -20   19   31 f   39.957   2.2108   16.829   1.0944   17.621   1.7265   15.458   2.9891   41.651   2.0725   38.263   3.9059 3.387909 4.421696 
1 1 1  -20   19   32 o   11.223   3.2926   0.4729   0.8815   1.1581   1.6620  -0.3011   1.8770   12.116   4.7362   10.330   4.5753 1.785377 6.585180 
1 1 1  -20   19   33 o   33.334   2.6263   11.533   1.0506   10.863   1.5667   12.896   3.1887   32.506   2.4099   34.162   4.6671 -1.655399 5.252560 
1 1 1  -20   19   34 o   31.811   3.0378   11.382   1.0748   11.846   1.6189   10.466   3.1979   33.912   2.3870   29.711   5.5871 4.201181 6.075673 
1 1 1  -20   19   35 o   16.943   3.5544   3.2847   1.0192   4.6019   1.4899   0.4332   3.2256   20.322   3.8065   13.564   6.0038 6.758167 7.108805 
1 1 1  -20   19   36 o   42.879   2.2740   19.342   1.2737   17.894   2.0398   21.750   3.3915   41.404   2.4633   44.354   3.8232 -2.950104 4.547998 
1 1 1  -20   19   37 o   43.503   2.1374   20.370   1.2626   21.178   2.2149   19.298   2.9368   44.991   2.4615   42.015   3.4950 2.976528 4.274796 
1 1 1  -20   19   38 o   41.497   2.8285   19.493   1.6057   13.305   3.0013   26.613   3.4529   33.840   4.4346   49.153   3.5124 -15.31246 5.657086 
1 1 1  -20   20    1 o  204.522   2.0715  418.972   5.9815  423.745   12.420  414.538   11.538  205.632   3.0200  203.411   2.8362 2.220703 4.142998 
1 1 1  -20   20    2 o  129.923   1.5595  169.092   2.8629  174.763   5.6740  163.317   5.7784  132.127   2.1472  127.720   2.2622 4.407677 3.118916 
1 1 1  -20   20    3 o  144.828   1.7250  210.253   3.5266  202.927   7.2038  217.279   6.9089  142.346   2.5304  147.310   2.3450 -4.963318 3.449932 
1 1 1  -20   20    4 f  110.566   1.4416  120.034   2.1957  140.756   5.2777  105.271   3.7601  118.571   2.2255  102.561   1.8331 16.01019 2.883282 
1 1 1  -20   20    5 o  119.646   2.0474  139.144   2.6933  154.350   9.3020  132.947   3.7908  124.027   3.7500  115.265   1.6444 8.761795 4.094703 
1 1 1  -20   20    6 o   47.703   1.9530   21.752   1.0014   25.378   3.6127   20.361   1.3855   50.295   3.5915   45.110   1.5357 5.185139 3.906003 
1 1 1  -20   20    7 o  163.601   2.3191  263.911   4.4766  281.671   13.907  255.480   6.6017  167.454   4.1525  159.748   2.0663 7.705551 4.638164 
1 1 1  -20   20    8 o  236.860   2.8111  561.102   8.1247  571.118   23.682  555.872   12.368  238.174   4.9716  235.546   2.6254 2.627304 5.622201 
1 1 1  -20   20    9 o   64.992   2.2959   41.586   1.6751   44.427   5.5665   40.363   2.3962   66.485   4.1862   63.499   1.8868 2.985947 4.591793 
1 1 1  -20   20   10 o  263.849   3.2080  703.931   10.312  689.912   29.746  711.370   15.784  261.347   5.6909  266.351   2.9630 -5.004120 6.416067 
1 1 1  -20   20   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   20   12 o   83.890   2.5615   0.0000   0.0000  ?   ?    70.564   4.2977  ?   ?    83.890   2.5615      ?      ? 
1 1 1  -20   20   13 o   36.618   1.7165   12.963   0.8593   18.472   2.1228   9.2160   1.4438   42.918   2.4730   30.318   2.3812 12.60003 3.433059 
1 1 1  -20   20   14 o  105.752   1.5323  112.642   2.2752  101.987   4.6879  122.689   4.4206  100.851   2.3242  110.653   1.9975 -9.802696 3.064599 
1 1 1  -20   20   15 o  105.624   1.5095  111.588   2.2404  115.793   4.8476  107.975   4.1656  107.455   2.2557  103.794   2.0067 3.660378 3.019060 
1 1 1  -20   20   16 o   99.575   1.4907   99.278   2.0961  105.901   4.3745   93.186   4.0243  102.755   2.1286   96.395   2.0874 6.360344 2.981327 
1 1 1  -20   20   17 o   38.407   1.6892   14.515   0.8592   16.251   2.2456   13.440   1.3916   40.200   2.7931   36.613   1.9004 3.586754 3.378304 
1 1 1  -20   20   18 o   39.553   1.5076   15.569   0.8232   16.742   1.9261   14.693   1.4377   40.828   2.3589   38.279   1.8779 2.549217 3.015100 
1 1 1  -20   20   19 o   73.799   1.3797   54.625   1.4390   55.634   2.9553   53.668   2.8047   74.458   1.9845   73.139   1.9174 1.319031 2.759472 
1 1 1  -20   20   20 o   47.572   1.4356   23.000   0.9491   18.463   1.9231   27.421   1.8739   42.863   2.2433   52.282   1.7921 -9.419868 2.871248 
1 1 1  -20   20   21 o   97.966   1.6116   96.642   2.2171   94.833   4.7278   98.239   4.1748   97.061   2.4355   98.870   2.1113 -1.808838 3.223194 
1 1 1  -20   20   22 o   70.094   1.4293   48.628   1.3973   58.451   3.2072   41.045   2.4760   76.259   2.1028   63.928   1.9366 12.33078 2.858689 
1 1 1  -20   20   23 o   47.191   1.5208   22.655   0.9754   20.813   2.2579   24.057   1.7172   45.434   2.4848   48.947   1.7542 -3.513222 3.041636 
1 1 1  -20   20   24 o   19.480   3.3279   4.0966   0.9763   1.9999   2.1780   5.7999   1.7695   15.120   5.5251   23.841   3.7110 -8.721292 6.655703 
1 1 1  -20   20   25 o   52.932   1.5314   28.153   1.1391   23.559   2.1443   33.359   2.4299   48.330   2.2183   57.533   2.1118 -9.202934 3.062778 
1 1 1  -20   20   26 o   58.262   1.7007   33.821   1.3823   41.407   3.1642   27.937   2.4545   63.956   2.4737   52.568   2.3346 11.38843 3.401407 
1 1 1  -20   20   27 o   47.676   1.7480   22.937   1.1712   19.354   2.1842   27.080   2.5252   43.674   2.5006   51.678   2.4432 -8.004005 3.496020 
1 1 1  -20   20   28 o   31.750   2.5331   10.511   1.1088   11.056   2.0060   9.8365   2.4791   32.827   3.0555   30.673   4.0411 2.153337 5.066238 
1 1 1  -20   20   29 o   20.340   2.9534   4.3352   0.7953   3.3515   1.3271   5.8061   1.9845   17.594   3.8759   23.086   4.4572 -5.491730 5.906746 
1 1 1  -20   20   30 o   12.295   3.4791   0.9074   0.8763   1.3885   1.3302  -0.0215   2.5682   12.118   4.3286   12.472   5.4479 -0.3544331 6.958202 
1 1 1  -20   20   31 o   18.226   3.4963   3.7355   0.8666   3.9813   1.3056   3.2502   2.5774   19.227   3.5269   17.226   6.0380 2.000467 6.992624 
1 1 1  -20   20   32 o   57.527   1.4812   34.107   1.1690   36.710   2.1105   30.874   2.6204   60.180   1.7535   54.875   2.3876 5.305588 2.962337 
1 1 1  -20   20   33 o   24.053   3.3402   6.7036   0.9706   7.2653   1.5114   5.6955   2.7126   26.448   2.8573   21.658   6.0384 4.789963 6.680342 
1 1 1  -20   20   34 o   14.281   3.9962   1.8240   1.0852   1.1766   1.6835   2.9983   3.0536   12.008   4.7464   16.554   6.4303 -4.545629 7.992311 
1 1 1  -20   20   35 o   24.668   3.6590   7.5738   1.0949   8.4572   1.6742   5.9044   3.1642   28.312   2.9568   21.025   6.6941 7.287191 7.318028 
1 1 1  -20   20   36 o   19.229   3.5238   4.6031   0.9752   5.4897   1.4592   2.8170   2.9399   22.631   3.2238   15.827   6.2671 6.804165 7.047691 
1 1 1  -20   20   37 o   34.288   2.7802   13.213   1.1640   13.388   1.8125   12.899   3.2532   35.693   2.5390   32.882   4.9468 2.810913 5.560338 
1 1 1  -20   20   38 o   20.510   4.7744   6.2215   1.6425   4.6479   3.2072   7.8735   3.3669   17.922   6.6803   23.097   6.8229 -5.174747 9.548702 
1 1 1  -20   21    1 o  265.192   2.4380  705.543   9.1394  676.091   18.140  735.448   18.420  259.603   3.4938  270.782   3.4012 -11.17874 4.875966 
1 1 1  -20   21    2 o  284.991   2.6095  811.500   10.438  766.027   19.200  865.674   22.874  276.338   3.4740  293.644   3.8949 -17.30579 5.219072 
1 1 1  -20   21    3 o  216.822   2.1793  470.856   6.6684  482.608   13.956  460.102   12.770  219.393   3.1806  214.251   2.9802 5.142075 4.358662 
1 1 1  -20   21    4 o   31.593   1.5597   9.8877   0.6864   7.5387   1.2411   12.795   1.5360   27.438   2.2616   35.748   2.1484 -8.309992 3.119355 
1 1 1  -20   21    5 o  115.514   2.0392  122.103   2.4401  161.599   9.5478  108.543   3.2778  126.879   3.7626  104.149   1.5736 22.72977 4.078371 
1 1 1  -20   21    6 o   78.320   1.7831   61.813   1.5720   60.500   5.0657   62.405   2.2794   77.667   3.2612   78.974   1.4432 -1.307030 3.566246 
1 1 1  -20   21    7 o   98.712   1.9546   94.685   2.1289  105.253   7.3236   90.354   3.0013  102.403   3.5759   95.020   1.5793 7.383232 3.909110 
1 1 1  -20   21    8 o  133.009   1.8177   0.0000   0.0000  ?   ?   177.091   4.8353  ?   ?   133.009   1.8177      ?      ? 
1 1 1  -20   21    9 o   86.308   2.3235   74.221   2.5187   76.680   7.0564   72.855   3.9168   87.333   4.0399   85.282   2.2964 2.051865 4.646960 
1 1 1  -20   21   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   21   11 f   30.212   2.0259   9.2515   0.8045   8.7337   2.0214   9.5938   1.3363   29.480   3.4284   30.943   2.1593 -1.463827 4.051749 
1 1 1  -20   21   12 o  183.667   2.0041  338.131   5.1775  346.583   11.099  330.741   9.7044  185.777   2.9872  181.557   2.6726 4.219711 4.008241 
1 1 1  -20   21   13 o  113.648   1.6201  128.936   2.5773  136.308   5.7108  122.874   4.6971  116.573   2.4495  110.722   2.1211 5.851318 3.240220 
1 1 1  -20   21   14 o  107.218   1.5285  114.932   2.3066  120.938   4.9582  109.707   4.3131  109.817   2.2575  104.618   2.0613 5.198990 3.057017 
1 1 1  -20   21   15 o   31.047   1.8597   10.336   0.6994   7.5786   1.8340   12.036   1.1305   27.431   3.3429   34.663   1.6307 -7.232649 3.719449 
1 1 1  -20   21   16 o   57.691   1.4096   32.209   1.0876   39.745   2.8539   27.568   1.7572   62.929   2.2675   52.453   1.6750 10.47597 2.819117 
1 1 1  -20   21   17 o   34.165   1.8249   11.873   0.8034   11.154   2.0890   12.322   1.3056   33.273   3.1391   35.056   1.8622 -1.782814 3.649883 
1 1 1  -20   21   18 o   72.223   1.4455   51.899   1.4501   56.494   3.3362   48.366   2.5651   75.003   2.2241   69.443   1.8469 5.559380 2.890937 
1 1 1  -20   21   19 o   52.699   1.2951   27.923   0.9617   26.266   1.9722   29.500   1.8770   51.160   1.9275   54.238   1.7303 -3.077362 2.590236 
1 1 1  -20   21   20 o   93.976   1.4574   88.644   1.9292   90.086   4.0888   87.355   3.6526   94.678   2.1593   93.273   1.9580 1.405052 2.914878 
1 1 1  -20   21   21 o   77.034   1.4708   59.628   1.6018   62.110   3.2471   57.213   3.1611   78.618   2.0651   75.450   2.0948 3.168091 2.941580 
1 1 1  -20   21   22 o   69.160   1.5560   47.958   1.4605   49.097   3.5236   47.152   2.4945   69.793   2.5243   68.526   1.8201 1.266647 3.112041 
1 1 1  -20   21   23 o   63.579   1.5071   39.816   1.2950   45.813   3.2625   35.869   2.1473   67.405   2.4200   59.754   1.7968 7.651657 3.014157 
1 1 1  -20   21   24 o   19.956   2.7271   4.2599   0.7949   7.9749   1.7203   1.0691   1.4776   28.030   3.0687   11.882   4.5090 16.14870 5.454199 
1 1 1  -20   21   25 o   29.130   2.2269   8.6399   0.9144   9.7321   1.8924   7.6186   1.7695   30.926   3.0595   27.334   3.2367 3.591516 4.453859 
1 1 1  -20   21   26 o   42.379   1.9587   18.784   1.0730   15.999   2.6696   20.656   1.7940   39.504   3.3789   45.253   1.9822 -5.749229 3.917396 
1 1 1  -20   21   27 o   33.156   2.2283   11.453   1.0155   13.056   1.8954   9.6031   2.1873   35.817   2.6460   30.496   3.5862 5.320856 4.456661 
1 1 1  -20   21   28 o   33.259   2.6456   11.735   1.1955   7.9565   2.3531   15.636   2.4299   27.505   4.2776   39.012   3.1144 -11.50686 5.291260 
1 1 1  -20   21   29 o   91.104   1.7156   84.282   2.0726   83.227   3.4283   85.896   5.2408   90.714   1.8896   91.493   2.8641 -0.7785721 3.431269 
1 1 1  -20   21   30 o   19.816   3.2167   4.3641   0.8844   3.9076   1.7357   4.8384   1.8033   18.708   4.6526   20.925   4.4430 -2.217707 6.433327 
1 1 1  -20   21   31 o   44.246   1.9783   20.465   1.1685   21.645   2.0029   18.813   2.8047   46.073   2.1736   42.419   3.3060 3.654163 3.956527 
1 1 1  -20   21   32 o   53.920   1.6717   29.549   1.1953   28.416   1.9630   31.313   3.0566   52.877   1.8562   54.962   2.7807 -2.084297 3.343303 
1 1 1  -20   21   33 o   59.278   1.7089   36.226   1.3863   36.717   2.4330   35.577   3.2225   59.990   2.0278   58.566   2.7512 1.424507 3.417780 
1 1 1  -20   21   34 o   19.812   3.8988   4.8317   1.1315   5.3361   1.8493   4.0366   2.9153   21.578   4.4374   18.045   6.4119 3.532661 7.797646 
1 1 1  -20   21   35 o   9.4788   3.1830  -1.3505   0.9857  -1.3548   1.5145  -1.3425   2.8232   7.8349   3.6905   11.123   5.1870 -3.287957 6.365914 
1 1 1  -20   21   36 o   48.743   2.2454   26.145   1.3942   28.818   2.3163   22.103   3.5021   52.804   2.1933   44.682   3.9189 8.122417 4.490899 
1 1 1  -20   21   37 o   44.568   2.5974   22.268   1.3413   23.012   2.0244   20.807   3.9752   47.113   2.1485   42.024   4.7297 5.089050 5.194779 
1 1 1  -20   22    1 o  144.089   1.6157  207.967   3.2907  198.291   6.5280  217.802   6.6355  140.706   2.3197  147.472   2.2497 -6.766647 3.231492 
1 1 1  -20   22    2 o  121.406   1.4161  147.486   2.4298  151.551   4.9920  143.631   4.7339  123.033   2.0287  119.779   1.9761 3.254135 2.832105 
1 1 1  -20   22    3 f   45.098   1.6471   20.580   1.0084   19.068   2.3501   21.716   1.7664   43.621   2.6938   46.576   1.8963 -2.955242 3.294255 
1 1 1  -20   22    4 o   19.701   3.0952   0.0000   0.0000  ?   ?    3.8922   1.2196  ?   ?    19.701   3.0952      ?      ? 
1 1 1  -20   22    5 f   81.418   2.3318   0.0000   0.0000  ?   ?    66.398   3.7970  ?   ?    81.418   2.3318      ?      ? 
1 1 1  -20   22    6 f   28.466   3.6178   6.7925   0.8803   11.686   4.4114   5.5726   1.0998   33.346   6.8497   23.586   2.3314 9.760096 7.235569 
1 1 1  -20   22    7 o   85.780   1.9763   72.305   1.8353   77.368   6.3928   70.266   2.5743   87.767   3.6419   83.792   1.5361 3.975227 3.952633 
1 1 1  -20   22    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   22    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   22   10 o   33.963   2.8029   10.818   0.7666   13.056   3.8799   10.267   0.9554   35.901   5.4037   32.026   1.4916 3.875114 5.605767 
1 1 1  -20   22   11 o  162.227   1.7941  263.754   4.0849  267.362   8.8320  260.650   7.6001  163.224   2.7055  161.231   2.3569 1.993607 3.588124 
1 1 1  -20   22   12 o   73.187   1.2595   53.497   1.2539   54.611   3.0075   52.700   2.1504   73.820   2.0370   72.554   1.4819 1.266586 2.519047 
1 1 1  -20   22   13 o  103.313   1.4880  106.600   2.1478  111.418   4.7831  102.672   3.8984  105.404   2.2689  101.223   1.9256 4.180923 2.975934 
1 1 1  -20   22   14 o   41.316   1.4029   16.000   0.7611   22.862   2.1350   12.199   1.1827   47.737   2.2362   34.895   1.6947 12.84266 2.805837 
1 1 1  -20   22   15 f   71.552   1.3278   51.235   1.3310   52.461   2.9123   50.203   2.4515   72.326   2.0133   70.779   1.7318 1.547195 2.655633 
1 1 1  -20   22   16 f   67.001   1.4282   44.836   1.3029   46.243   3.1273   43.831   2.2333   67.867   2.3040   66.134   1.6885 1.732422 2.856463 
1 1 1  -20   22   17 o  126.541   1.7625  160.556   3.1139  165.399   6.9243  156.598   5.6586  128.213   2.7003  124.868   2.2658 3.344643 3.525001 
1 1 1  -20   22   18 o   71.078   1.4392   50.208   1.4273   56.227   3.2471   45.487   2.5467   74.822   2.1699   67.333   1.8911 7.489105 2.878306 
1 1 1  -20   22   19 o   68.369   1.4085   46.484   1.3328   50.719   3.1058   43.300   2.3347   71.043   2.1859   65.696   1.7769 5.346764 2.816979 
1 1 1  -20   22   20 o   93.934   1.4349   88.665   1.9022   88.222   3.9444   89.079   3.6741   93.691   2.1050   94.178   1.9506 -0.4873734 2.869859 
1 1 1  -20   22   21 f  103.729   1.6213  108.228   2.3775  110.601   4.8538  105.950   4.6602  104.837   2.3149  102.621   2.2706 2.215805 3.242583 
1 1 1  -20   22   22 o   21.254   3.0953   4.6419   0.8764   6.2147   2.1473   3.5574   1.4807   24.212   4.6006   18.297   4.1422 5.915039 6.190586 
1 1 1  -20   22   23 o   51.872   1.6690   27.213   1.1791   26.607   2.7771   27.660   2.0490   51.300   2.7067   52.443   1.9536 -1.142750 3.338057 
1 1 1  -20   22   24 o   73.169   1.4697   53.987   1.5182   49.828   3.0075   58.227   3.0659   70.305   2.1389   76.034   2.0161 -5.728600 2.939306 
1 1 1  -20   22   25 o   33.039   2.1638   10.750   0.9689   13.541   2.4699   8.9487   1.5944   36.378   3.3947   29.699   2.6842 6.678885 4.327688 
1 1 1  -20   22   26 o   61.379   1.6651   38.146   1.4443   38.904   2.9706   37.429   2.8109   61.958   2.3973   60.801   2.3116 1.157188 3.330208 
1 1 1  -20   22   27 o   29.131   2.4029   8.8596   0.9566   9.5508   1.7172   7.9903   2.1596   30.572   2.8085   27.690   3.8997 2.882507 4.805762 
1 1 1  -20   22   28 o   30.312   2.9192   9.6685   1.2463   10.764   2.5190   8.5954   2.4668   32.085   3.9256   28.539   4.3218 3.545691 5.838479 
1 1 1  -20   22   29 o   13.405   3.2823   1.4263   0.8442  -0.1536   1.5944   3.2041   1.7940   9.8193   4.2908   16.990   4.9682 -7.171063 6.564592 
1 1 1  -20   22   30 o   27.778   3.0201   8.4071   1.0293   8.6139   1.6497   8.0640   2.7371   28.907   2.8534   26.649   5.3238 2.257589 6.040298 
1 1 1  -20   22   31 o   68.469   1.6711   48.041   1.5677   48.200   2.7464   47.831   3.6526   68.833   1.9949   68.104   2.6816 0.7291641 3.342290 
1 1 1  -20   22   32 o   21.022   3.5371   5.3901   1.0457   6.8045   1.6404   2.9030   2.8846   25.460   3.2216   16.584   6.2981 8.876226 7.074279 
1 1 1  -20   22   33 o   27.316   2.5184   7.7299   0.9408   6.2669   1.5729   9.9072   2.3409   24.357   3.2288   30.276   3.8658 -5.919565 5.036858 
1 1 1  -20   22   34 o   11.200   3.3036  -0.2749   1.0045   1.6650   1.5360  -3.9414   2.9030   12.740   4.6414   9.6604   4.7024 3.079686 6.607202 
1 1 1  -20   22   35 o   35.102   2.4424   13.446   1.1183   13.753   1.8493   12.976   2.8293   36.244   2.5512   33.960   4.1657 2.284832 4.884849 
1 1 1  -20   22   36 o   18.277   4.1637   4.3521   1.2234   4.6141   1.9814   3.9291   3.1979   19.304   5.0677   17.249   6.6079 2.054930 8.327359 
1 1 1  -20   22   37 o   23.869   4.0287   7.6322   1.3491   8.6722   2.2118   6.0058   3.4591   27.692   3.9937   20.047   6.9980 7.644169 8.057374 
1 1 1  -20   23    1 o  136.266   1.6723  185.552   3.2097  195.336   6.8659  176.962   6.0273  139.621   2.4588  132.912   2.2674 6.708405 3.344638 
1 1 1  -20   23    2 o   86.136   1.4516   74.631   1.7569   67.547   3.6035   81.371   3.4283   82.121   2.1940   90.152   1.9014 -8.030441 2.903281 
1 1 1  -20   23    3 o   57.543   1.4642   33.183   1.1901   32.188   2.4207   34.145   2.3409   56.691   2.1350   58.395   2.0043 -1.703129 2.928425 
1 1 1  -20   23    4 o   97.050   2.0792   93.678   2.0266   96.172   7.6370   92.777   2.7587   97.812   3.9039   96.287   1.4325 1.524879 4.158438 
1 1 1  -20   23    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   23    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   23    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   23    8 f   72.349   1.9728   50.072   1.6477   59.523   5.4467   45.972   2.3624   76.940   3.5395   67.758   1.7432 9.182159 3.945539 
1 1 1  -20   23    9 o   16.852   2.9445   2.9405   0.5870   2.3931   2.0644   3.1580   0.8202   15.955   5.4167   17.749   2.3107 -1.793053 5.888989 
1 1 1  -20   23   10 o   48.690   1.7194   22.921   0.8503   25.694   3.2471   21.937   1.1520   50.560   3.2111   46.819   1.2303 3.740440 3.438745 
1 1 1  -20   23   11 o  126.812   1.5930  161.217   2.8035  161.461   6.3160  161.022   5.0411  126.861   2.4894  126.763   1.9884 0.9817505E-01 3.186013 
1 1 1  -20   23   12 o   14.256   3.1128   1.9872   0.6511   1.6435   1.9046   2.1658   0.9892   14.132   5.1665   14.380   3.4734 -0.2481871 6.225500 
1 1 1  -20   23   13 o   49.317   1.2474   23.983   0.8310   26.613   2.0767   22.229   1.3855   51.519   2.0154   47.114   1.4703 4.404873 2.494760 
1 1 1  -20   23   14 o   27.816   1.9375   7.9713   0.6760   7.0840   1.8033   8.5033   1.0813   26.507   3.4015   29.125   1.8564 -2.617598 3.875065 
1 1 1  -20   23   15 o   17.490   2.8101   3.4608   0.6355   1.6681   1.8739   4.3807   0.9615   14.092   5.1273   20.889   2.3016 -6.796680 5.620163 
1 1 1  -20   23   16 o   96.840   1.4208   94.286   1.8926   92.688   4.3530   95.515   3.3485   96.069   2.2656   97.612   1.7152 -1.542648 2.841606 
1 1 1  -20   23   17 o   69.816   1.3552   48.012   1.2987   55.425   3.1457   42.799   2.2118   74.297   2.1170   65.336   1.6927 8.960815 2.710498 
1 1 1  -20   23   18 o   28.174   1.8962   7.9870   0.7091   8.0333   1.7848   7.9565   1.1766   28.202   3.1644   28.146   2.0901 0.5635071E-01 3.792339 
1 1 1  -20   23   19 o   17.027   2.9687   3.0154   0.7047   3.8738   1.6097   2.3470   1.2534   19.116   4.3128   14.939   4.0807 4.176977 5.937437 
1 1 1  -20   23   20 o   45.403   1.6089   20.881   1.0166   19.203   2.1965   22.327   1.8924   43.663   2.5153   47.143   2.0070 -3.479893 3.217886 
1 1 1  -20   23   21 o   63.148   1.4663   40.070   1.2960   40.471   2.8355   39.733   2.3869   63.410   2.2358   62.887   1.8978 0.5233192 2.932662 
1 1 1  -20   23   22 o   82.668   1.5249   68.658   1.7782   72.339   3.7571   65.351   3.3761   84.752   2.2165   80.584   2.0948 4.167526 3.049761 
1 1 1  -20   23   23 o   35.073   1.9866   12.918   0.9313   9.4740   2.0306   15.836   1.7203   30.504   3.3284   39.642   2.1698 -9.137924 3.973222 
1 1 1  -20   23   24 o   51.533   1.7253   26.632   1.2474   31.654   2.7464   22.453   2.2856   55.943   2.4546   47.122   2.4251 8.820202 3.450578 
1 1 1  -20   23   25 o   10.891   3.1716  -0.0791   0.6765   2.2641   2.2487  -1.0875   0.9677   15.548   5.6206   6.2334   2.9402 9.314238 6.343174 
1 1 1  -20   23   26 f   22.412   2.8700   5.2915   0.8847   4.2117   1.6497   6.5403   1.9077   19.708   4.3042   25.117   3.7976 -5.409521 5.740022 
1 1 1  -20   23   27 o   43.397   1.9720   19.250   1.2001   19.197   2.5897   19.295   2.2364   43.271   2.9924   43.523   2.5693 -0.2519035 3.944071 
1 1 1  -20   23   28 o   24.624   2.3755   6.2103   0.8146   8.0486   1.8248   4.7278   1.4715   27.902   3.2699   21.346   3.4467 6.556046 4.751042 
1 1 1  -20   23   29 o   27.883   2.6372   7.6957   0.9807   5.7354   1.5575   11.028   2.6481   23.499   3.3140   32.267   4.1034 -8.767950 5.274491 
1 1 1  -20   23   30 o   9.6164   2.9083  -0.3018   0.7256  -1.4162   1.2841   1.1459   1.6681   7.1039   3.3653   12.129   4.7442 -5.024981 5.816583 
1 1 1  -20   23   31 o   13.307   3.5279   1.5755   0.9208   2.1719   1.6036   0.7711   2.1627   14.193   4.7741   12.420   5.1954 1.773252 7.055786 
1 1 1  -20   23   32 o   51.173   1.7418   27.140   1.2460   30.311   2.4146   23.759   2.5743   54.421   2.2185   47.925   2.6858 6.495235 3.483516 
1 1 1  -20   23   33 o   53.692   1.9909   30.046   1.4117   29.648   2.3286   30.659   3.5850   53.723   2.1672   53.661   3.3405 0.6220627E-01 3.981885 
1 1 1  -20   23   34 o   30.577   2.8480   8.7974   1.0265   5.8091   1.4316   16.371   3.6280   23.407   3.0580   37.748   4.8056 -14.34097 5.696061 
1 1 1  -20   23   35 o   9.7968   3.0781  -0.1291   0.7347  -0.7496   1.1151   1.0691   2.1535   7.1304   3.2999   12.463   5.1970 -5.332737 6.156148 
1 1 1  -20   23   36 o   44.913   2.4580   22.563   1.3891   24.263   2.2641   19.864   3.5942   48.218   2.3477   41.607   4.3192 6.610985 4.916049 
1 1 1  -20   23   37 o   26.085   4.4964   9.3683   1.6388   7.5172   2.9891   11.615   3.6280   23.198   6.2863   28.973   6.4306 -5.774933 8.992801 
1 1 1  -20   24    1 o   63.033   1.7033   0.0000   0.0000  ?   ?    39.779   2.1473  ?   ?    63.033   1.7033      ?      ? 
1 1 1  -20   24    2 o  142.043   2.9467   0.0000   0.0000  ?   ?   202.488   8.3712  ?   ?   142.043   2.9467      ?      ? 
1 1 1  -20   24    3 o   54.542   1.6841   0.0000   0.0000  ?   ?    29.783   1.8371  ?   ?    54.542   1.6841      ?      ? 
1 1 1  -20   24    4 o   70.561   1.9698   53.743   1.5563   40.320   4.6080   60.589   2.3501   63.320   3.6387   77.801   1.5103 -14.48133 3.939661 
1 1 1  -20   24    5 o  228.587   2.8497  516.440   7.6817  555.365   23.912  498.017   11.317  234.326   5.1024  222.848   2.5392 11.47803 5.699311 
1 1 1  -20   24    6 o   55.036   1.6902   29.861   0.9961   31.589   3.5051   29.175   1.3916   56.079   3.1252   53.993   1.2887 2.086254 3.380442 
1 1 1  -20   24    7 o  132.529   2.1492  161.939   3.0116  212.210   11.455  144.009   4.0858  145.137   3.9464  119.921   1.7035 25.21632 4.298405 
1 1 1  -20   24    8 o  102.223   2.0612  102.729   2.3412  110.635   7.9012   99.401   3.3270  104.815   3.7691   99.631   1.6696 5.183571 4.122378 
1 1 1  -20   24    9 o  103.790   1.9560  108.626   2.4030  106.746   7.2376  109.560   3.5973  102.990   3.5138  104.591   1.7197 -1.601143 3.912021 
1 1 1  -20   24   10 o   70.841   1.6836   50.045   1.3234   51.093   4.4022   49.594   1.8924   71.294   3.0873   70.389   1.3442 0.9058228 3.367267 
1 1 1  -20   24   11 o   29.075   1.6315   7.9086   0.5822   10.482   1.8155   6.6939   0.8571   32.299   2.8105   25.851   1.6577 6.447643 3.263014 
1 1 1  -20   24   12 o   23.213   1.7824   5.4089   0.5597   5.4251   1.3517   5.3975   0.9554   23.226   2.9099   23.199   2.0591 0.2637863E-01 3.564711 
1 1 1  -20   24   13 o   86.860   1.3858   75.817   1.6811   73.826   3.6649   77.503   3.1058   85.782   2.1362   87.938   1.7659 -2.155640 2.771559 
1 1 1  -20   24   14 o   65.976   1.3033   43.335   1.1505   45.235   2.8846   42.074   1.9139   67.141   2.1482   64.811   1.4765 2.329178 2.606663 
1 1 1  -20   24   15 o   26.792   2.5292   8.6107   0.7093   4.3162   1.8954   11.179   1.1336   20.189   4.7652   33.395   1.6972 -13.20622 5.058413 
1 1 1  -20   24   16 o   14.175   2.7130   2.0302   0.5417   2.7433   1.3332   1.5421   0.9124   16.131   4.1178   12.220   3.5333 3.911935 5.425968 
1 1 1  -20   24   17 o   12.387   2.6369   0.8775   0.5393   3.5758   1.5974  -0.4977   0.8141   18.373   4.3989   6.3997   2.9092 11.97363 5.273894 
1 1 1  -20   24   18 o   20.323   2.3939   4.6810   0.6236   1.7664   1.2595   7.5387   1.2349   13.266   4.2234   27.380   2.2552 -14.11461 4.787806 
1 1 1  -20   24   19 o   78.273   1.3976   61.425   1.5338   63.059   3.3454   60.042   2.8324   79.208   2.1118   77.339   1.8312 1.869164 2.795131 
1 1 1  -20   24   20 o   41.348   1.6135   17.217   0.9070   17.148   2.1596   17.268   1.5636   41.234   2.6187   41.463   1.8856 -0.2285919 3.226966 
1 1 1  -20   24   21 o   29.227   2.1278   8.4085   0.8280   9.9164   2.1688   7.4772   1.3394   31.226   3.4728   27.229   2.4595 3.997169 4.255560 
1 1 1  -20   24   22 o   85.363   1.5614   73.415   1.8838   73.700   3.8523   73.141   3.6864   85.513   2.2525   85.214   2.1630 0.2990875 3.122859 
1 1 1  -20   24   23 o   82.597   1.6661   68.991   1.9349   67.599   4.0950   70.238   3.6680   81.753   2.5045   83.442   2.1979 -1.688896 3.332170 
1 1 1  -20   24   24 o   21.109   2.7429   4.6744   0.8002   4.2363   1.5852   5.1210   1.6159   19.891   4.1232   22.328   3.6185 -2.437302 5.485837 
1 1 1  -20   24   25 o   34.527   2.2301   12.239   1.0544   11.932   2.4422   12.472   1.8555   34.028   3.5886   35.027   2.6487 -0.9990044 4.460229 
1 1 1  -20   24   26 o   37.813   1.9022   14.600   1.0152   15.775   2.0459   13.443   2.0152   39.349   2.5998   36.277   2.7776 3.071651 3.804425 
1 1 1  -20   24   27 o   14.465   3.7100   1.9059   1.0076   1.0629   2.1965   2.6204   1.8616   13.220   5.3477   15.711   5.1439 -2.491419 7.420031 
1 1 1  -20   24   28 o   18.276   3.6220   3.7259   0.9648   3.4191   1.7603   4.0980   2.1350   17.519   4.8577   19.033   5.3737 -1.513330 7.243942 
1 1 1  -20   24   29 o   12.080   3.6124   0.3429   1.0341  -0.5345   1.7664   1.5821   2.4945   9.7729   4.3760   14.387   5.7488 -4.614293 7.224799 
1 1 1  -20   24   30 o   61.815   1.6484   38.987   1.4036   38.191   2.4668   40.037   3.2563   61.266   2.0132   62.365   2.6107 -1.099228 3.296780 
1 1 1  -20   24   31 o   59.569   1.5974   36.242   1.3263   35.177   2.3962   37.561   2.9706   58.725   2.0402   60.414   2.4586 -1.689140 3.194815 
1 1 1  -20   24   32 o   31.719   2.5681   10.288   1.0541   8.8166   1.6404   12.933   2.9491   29.094   2.8192   34.345   4.2934 -5.250668 5.136260 
1 1 1  -20   24   33 o   47.521   1.9670   22.638   1.2075   19.605   1.8770   28.109   3.3853   43.676   2.1488   51.367   3.2953 -7.690941 3.933963 
1 1 1  -20   24   34 o   12.514   3.4251   1.4975   0.8303   1.4131   1.3793   1.6251   2.0859   11.843   4.3876   13.186   5.2607 -1.342506 6.850197 
1 1 1  -20   24   35 o   24.594   3.7009   6.6997   1.0638   5.3453   1.5268   9.8120   3.5082   22.189   3.4404   27.000   6.5536 -4.810768 7.401728 
1 1 1  -20   24   36 o   10.722   3.1703  -0.4774   0.9666   1.6589   1.4438  -4.8046   2.9245   12.385   4.5012   9.0586   4.4658 3.326459 6.340641 
1 1 1  -20   25    1 o  110.363   1.3764  122.172   2.1434  111.667   4.2547  132.836   4.3192  105.569   2.0151  115.156   1.8754 -9.587677 2.752788 
1 1 1  -20   25    2 o   72.605   1.1486   50.679   1.1251   65.845   2.9184   41.165   1.8309   81.082   1.7997   64.128   1.4275 16.95341 2.297101 
1 1 1  -20   25    3 o   27.567   2.9505   7.7272   0.5579   7.9258   3.0659   7.6831   0.6820   27.426   5.7711   27.708   1.2307 -0.2818527 5.900903 
1 1 1  -20   25    4 o  113.227   1.8118  129.685   2.4756  125.282   7.2131  131.985   3.7693  111.645   3.2304  114.809   1.6416 -3.164597 3.623536 
1 1 1  -20   25    5 o   36.381   1.6212   11.613   0.5847   17.120   2.4822   9.9164   0.7649   41.284   3.0062   31.479   1.2150 9.805037 3.242474 
1 1 1  -20   25    6 o  160.662   2.3408  246.349   4.0490  292.503   14.638  228.701   5.5972  170.228   4.2996  151.097   1.8522 19.13120 4.681530 
1 1 1  -20   25    7 o   39.045   2.6058   17.569   0.8149   11.800   3.4591   19.347   1.0660   34.121   5.0688   43.969   1.2122 -9.847305 5.211690 
1 1 1  -20   25    8 f   79.744   1.7673   63.716   1.4934   64.023   5.2378   63.593   2.0890   79.780   3.2826   79.708   1.3104 0.7199860E-01 3.534502 
1 1 1  -20   25    9 o   23.823   3.4747   6.6708   0.6233   4.2793   3.2532   7.2376   0.7711   20.760   6.7999   26.887   1.4339 -6.126398 6.949411 
1 1 1  -20   25   10 o   61.635   1.7585   39.958   1.1106   34.188   3.8523   42.295   1.5606   58.266   3.3058   65.005   1.2004 -6.738800 3.516968 
1 1 1  -20   25   11 o   46.339   1.3969   21.603   0.7625   21.323   2.3163   21.741   1.1366   46.075   2.5136   46.603   1.2195 -0.5274048 2.793804 
1 1 1  -20   25   12 o   67.015   1.3344   45.773   1.1859   41.318   2.8815   48.888   2.0152   64.163   2.2455   69.867   1.4422 -5.704697 2.668732 
1 1 1  -20   25   13 o   29.423   1.6078   7.5018   0.5780   13.600   1.9231   4.8814   0.8264   36.781   2.6142   22.064   1.8726 14.71726 3.215701 
1 1 1  -20   25   14 o   61.506   1.2741   36.750   1.0149   42.968   2.8017   33.218   1.5913   65.424   2.1412   57.588   1.3816 7.835312 2.548229 
1 1 1  -20   25   15 o   34.778   1.4141   12.051   0.6361   12.506   1.6988   11.778   1.0168   35.271   2.4082   34.285   1.4829 0.9864273 2.828154 
1 1 1  -20   25   16 o   13.434   2.9542   1.6728   0.6374   2.9000   1.4991   0.7649   1.1090   16.581   4.4335   10.287   3.9056 6.293498 5.908436 
1 1 1  -20   25   17 f   79.001   1.3593   60.518   1.4301   73.875   3.7786   52.384   2.3009   85.724   2.2039   72.277   1.5917 13.44733 2.718610 
1 1 1  -20   25   18 o   49.426   1.4649   24.111   0.9987   28.093   2.3869   21.246   1.7172   52.849   2.2582   46.002   1.8665 6.847641 2.929758 
1 1 1  -20   25   19 o   35.098   1.7273   12.322   0.8249   12.945   1.9937   11.882   1.4070   35.812   2.7836   34.384   2.0460 1.428127 3.454626 
1 1 1  -20   25   20 f   27.706   2.2104   7.8416   0.8408   7.3114   1.9046   8.2606   1.5053   26.807   3.5525   28.605   2.6312 -1.797895 4.420777 
1 1 1  -20   25   21 o   52.075   1.6054   26.954   1.0986   29.049   2.8815   25.663   1.7756   53.607   2.6876   50.542   1.7566 3.064835 3.210758 
1 1 1  -20   25   22 o   40.390   1.7686   16.584   0.9782   15.830   2.2518   17.163   1.7295   39.509   2.8497   41.271   2.0953 -1.762478 3.537135 
1 1 1  -20   25   23 o   31.313   2.1275   9.7138   0.9034   14.816   2.1750   6.0887   1.5452   38.190   2.8476   24.437   3.1616 13.75252 4.254964 
1 1 1  -20   25   24 o   22.887   2.8263   5.5764   0.8791   7.0349   1.7879   4.1656   1.7295   26.177   3.4150   19.597   4.5045 6.580097 5.652666 
1 1 1  -20   25   25 o   19.454   3.5420   4.1912   0.9769   3.8431   2.1719   4.4759   1.7756   18.650   5.4706   20.258   4.5008 -1.607683 7.084074 
1 1 1  -20   25   26 o   8.0549   2.5765  -0.8131   0.6485  -0.0184   1.1274  -1.8893   1.5268   8.5234   3.6648   7.5863   3.6225 0.9370594 5.152962 
1 1 1  -20   25   27 o   45.309   1.9991   21.042   1.2713   21.200   2.7402   20.905   2.3716   45.389   3.0186   45.229   2.6217 0.1596909 3.998202 
1 1 1  -20   25   28 o   30.258   2.6883   9.6846   1.1379   10.998   2.2395   8.3282   2.3132   32.488   3.4466   28.028   4.1266 4.460255 5.376586 
1 1 1  -20   25   29 o   19.963   3.7291   4.5418   1.0816   6.0457   2.3470   3.2563   2.0060   22.959   5.2269   16.966   5.3202 5.992260 7.458249 
1 1 1  -20   25   30 o   38.527   2.1196   15.093   1.1215   12.850   1.9016   18.318   2.7341   35.265   2.6961   41.788   3.2714 -6.523209 4.239192 
1 1 1  -20   25   31 o   17.722   3.6920   3.6328   1.0334   4.5681   1.6558   2.0797   2.7494   20.216   4.2318   15.228   6.0509 4.988098 7.383905 
1 1 1  -20   25   32 o   23.063   3.5466   5.7344   1.0100   4.2271   1.5145   8.7521   3.0321   19.381   4.0399   26.745   5.8303 -7.364183 7.093152 
1 1 1  -20   25   33 o   25.807   3.8436   8.3507   1.2392   9.3235   1.9446   6.6417   3.4161   29.544   3.2910   22.070   6.9471 7.473951 7.687157 
1 1 1  -20   25   34 o   36.571   3.0084   14.974   1.3829   14.810   2.1873   15.256   3.7601   37.383   2.9255   35.759   5.2577 1.624203 6.016762 
1 1 1  -20   25   35 o   11.425   3.5895   0.3966   0.9871   0.4977   1.4254   0.1690   3.2102   9.9889   4.2001   12.860   5.8221 -2.871439 7.178922 
1 1 1  -20   25   36 o   19.116   4.5974   5.0694   1.5652   2.7924   2.9583   7.6278   3.3239   15.344   6.2066   22.889   6.7839 -7.544462 9.194703 
1 1 1  -20   26    1 o   97.841   1.2892   95.723   1.7786   99.855   3.7663   92.025   3.3700   99.832   1.8863   95.850   1.7579 3.982269 2.578462 
1 1 1  -20   26    2 f   41.014   2.1241   17.431   0.8463   15.824   3.1887   18.011   1.1520   39.608   4.0253   42.419   1.3579 -2.810253 4.248189 
1 1 1  -20   26    3 o   87.462   1.7004   73.688   1.4807   83.389   5.8061   70.367   1.9876   91.071   3.1877   83.854   1.1852 7.216896 3.400866 
1 1 1  -20   26    4 o  174.063   2.3729  308.571   4.8306  294.085   14.638  315.706   7.2100  170.642   4.2891  177.483   2.0312 -6.841278 4.745756 
1 1 1  -20   26    5 o  116.783   2.0405  131.319   2.4610  150.159   9.2621  124.502   3.3515  122.055   3.7942  111.511   1.5028 10.54383 4.081002 
1 1 1  -20   26    6 o   14.299   3.2519   1.6864   0.4968  -0.7219   3.3393   2.1074   0.5837   14.097   6.1845   14.500   2.0127 -0.4025164 6.503762 
1 1 1  -20   26    7 o   10.844   2.9751   0.6265   0.3806   1.8985   2.0582   0.3379   0.4669   14.914   5.3787   6.7751   2.5443 8.138621 5.950105 
1 1 1  -20   26    8 o   39.342   1.9593   13.506   0.6230   19.424   3.2993   12.128   0.7680   43.872   3.7602   34.812   1.1031 9.060009 3.918640 
1 1 1  -20   26    9 o   27.560   2.9222   10.559   0.5830   3.9629   2.3900   12.687   0.7711   19.516   5.7432   35.605   1.0828 -16.08898 5.844402 
1 1 1  -20   26   10 o   24.355   2.6547   6.1337   0.5247   6.0426   2.3839   6.1594   0.6728   23.909   5.1332   24.802   1.3563 -0.8931675 5.309383 
1 1 1  -20   26   11 o   23.516   2.7536   7.0467   0.5837   3.2747   2.0429   8.5555   0.8172   17.802   5.3269   29.229   1.3979 -11.42624 5.507261 
1 1 1  -20   26   12 o   37.512   1.6679   15.273   0.7191   11.028   2.0244   17.612   1.1151   33.086   3.0593   41.937   1.3295 -8.850559 3.335746 
1 1 1  -20   26   13 o   51.084   1.2124   24.699   0.7731   31.540   2.3255   21.292   1.1581   56.057   2.0742   46.112   1.2558 9.944962 2.424759 
1 1 1  -20   26   14 o   51.418   1.4512   26.564   0.9764   26.435   2.5190   26.647   1.5944   51.273   2.4565   51.564   1.5460 -0.2907753 2.902499 
1 1 1  -20   26   15 o   61.245   1.2290   37.154   1.0167   40.311   2.5252   35.027   1.7019   63.366   1.9925   59.123   1.4393 4.243450 2.457979 
1 1 1  -20   26   16 o   61.531   1.2792   37.208   1.0467   41.954   2.7187   34.237   1.7019   64.616   2.1037   58.445   1.4560 6.171173 2.558426 
1 1 1  -20   26   17 o   13.498   2.7126   1.8520   0.5436   2.5375   1.2257   1.3056   0.9769   15.495   3.9440   11.501   3.7253 3.994028 5.425287 
1 1 1  -20   26   18 o   41.918   1.4199   17.782   0.8248   16.503   1.8155   18.847   1.5114   40.502   2.2413   43.334   1.7439 -2.831837 2.839824 
1 1 1  -20   26   19 o   14.470   3.1200   2.0495   0.7258   3.2195   1.5759   1.0506   1.3455   17.380   4.4995   11.559   4.3233 5.821475 6.239906 
1 1 1  -20   26   20 o   75.820   1.4517   57.854   1.5485   57.683   3.2870   58.005   2.9276   75.687   2.1715   75.954   1.9272 -0.2669449 2.903361 
1 1 1  -20   26   21 o   33.731   2.0378   10.877   0.9212   16.067   2.4545   7.7599   1.4746   39.769   3.0860   27.693   2.6623 12.07523 4.075691 
1 1 1  -20   26   22 o   46.263   1.6856   21.840   1.0639   20.223   2.4453   23.086   1.8831   44.653   2.7381   47.873   1.9668 -3.219112 3.371282 
1 1 1  -20   26   23 o   26.330   2.3216   7.0409   0.8562   7.8428   1.9108   6.3898   1.5514   27.645   3.4560   25.015   3.1008 2.629530 4.643164 
1 1 1  -20   26   24 o   30.842   2.1764   9.6987   0.9458   10.942   2.0122   8.5954   1.7848   32.701   3.0766   28.983   3.0792 3.718971 4.352744 
1 1 1  -20   26   25 o   32.527   2.2731   10.955   1.0310   10.052   2.2026   11.750   1.9384   31.162   3.5341   33.892   2.8597 -2.729441 4.546195 
1 1 1  -20   26   26 o   46.136   1.8740   21.758   1.2209   20.893   2.4760   22.601   2.4084   45.197   2.7392   47.075   2.5581 -1.878250 3.747929 
1 1 1  -20   26   27 o   28.373   2.7532   8.3500   1.0890   9.7720   2.5006   7.2530   1.9292   30.404   4.1123   26.341   3.6620 4.062477 5.506469 
1 1 1  -20   26   28 o   9.6455   2.9526  -0.0564   0.7378  -0.4239   1.3578   0.3809   1.6159   8.6227   3.8494   10.668   4.4782 -2.045646 5.905241 
1 1 1  -20   26   29 o   17.281   3.6579   3.3072   0.9905   2.0060   1.8125   4.8753   2.1842   14.069   5.0500   20.493   5.2933 -6.424246 7.315863 
1 1 1  -20   26   30 o   30.530   2.9756   10.079   1.2797   9.3235   2.3962   10.946   2.7464   29.380   4.0779   31.681   4.3344 -2.301014 5.951198 
1 1 1  -20   26   31 o   47.903   1.9290   23.439   1.1426   22.493   1.7480   25.224   3.2993   47.008   1.8592   48.799   3.3805 -1.791164 3.858088 
1 1 1  -20   26   32 o   11.170   3.4780   0.3560   0.8261   0.1014   1.1551   0.9953   2.9000   8.6514   3.7143   13.689   5.8814 -5.037367 6.956023 
1 1 1  -20   26   33 o   34.624   2.5283   12.971   1.1407   12.697   1.8555   13.409   2.9614   34.780   2.6674   34.469   4.2958 0.3113747 5.056580 
1 1 1  -20   26   34 o   15.144   3.8598   2.4484   1.0957   3.2440   1.6435   0.8571   3.2870   16.467   4.7360   13.820   6.0962 2.646758 7.719696 
1 1 1  -20   26   35 o   27.793   3.2062   9.4464   1.0968   11.210   1.8770   6.9673   2.6388   32.418   2.8950   23.167   5.7216 9.250771 6.412328 
1 1 1  -20   26   36 o   20.511   4.2562   5.7253   1.5996   1.3210   3.1734   10.202   3.2256   13.597   5.9948   27.425   6.0434 -13.82829 8.512384 
1 1 1  -20   27    1 o   60.017   1.1027   36.073   0.9204   36.108   2.0582   36.044   1.6650   60.034   1.7142   60.000   1.3875 0.3436661E-01 2.205400 
1 1 1  -20   27    2 o   93.732   1.9195   84.505   1.6757   95.880   7.0994   80.990   2.1934   97.512   3.6403   89.952   1.2192 7.559494 3.839012 
1 1 1  -20   27    3 o   63.001   1.8900   35.655   0.9584   47.650   4.9981   32.809   1.1858   68.742   3.6355   57.260   1.0355 11.48188 3.780043 
1 1 1  -20   27    4 o  125.746   2.1067  149.092   2.6296  181.088   10.555  138.476   3.5021  133.900   3.9415  117.592   1.4891 16.30780 4.213429 
1 1 1  -20   27    5 o   81.317   1.8510   67.519   1.3975   64.294   5.6340   68.582   1.8586   79.854   3.5277   82.780   1.1226 -2.925407 3.702005 
1 1 1  -20   27    6 o   17.640   3.3151   3.2613   0.3809   1.7971   3.1580   3.4621   0.4332   16.682   6.5272   18.598   1.1645 -1.916014 6.630270 
1 1 1  -20   27    7 f   44.953   1.9507   17.182   0.5965   25.657   3.8277   15.618   0.7066   50.398   3.7975   39.509   0.8942 10.88944 3.901338 
1 1 1  -20   27    8 o   18.465   3.4235   3.1103   0.4185   3.6434   3.1642   3.0290   0.4823   19.539   6.7052   17.392   1.3866 2.146671 6.847034 
1 1 1  -20   27    9 o  101.925   1.9948  102.749   2.0650  108.374   7.7353  100.700   2.8170  103.573   3.7342  100.277   1.4046 3.296463 3.989653 
1 1 1  -20   27   10 o   37.797   2.3534   12.154   0.5846   18.199   3.8861   11.084   0.6881   42.315   4.5918   33.279   1.0339 9.036728 4.706774 
1 1 1  -20   27   11 o   58.854   1.1365   34.478   0.8767   35.767   2.2856   33.675   1.4223   59.715   1.9137   57.994   1.2263 1.720680 2.272915 
1 1 1  -20   27   12 o   32.566   1.6024   11.388   0.5914   8.7306   1.7357   12.761   0.8970   29.435   2.9483   35.698   1.2564 -6.262980 3.204890 
1 1 1  -20   27   13 o   21.406   2.3075   4.8957   0.5402   4.2148   1.6558   5.2255   0.8018   19.986   4.2678   22.826   1.7563 -2.840525 4.614999 
1 1 1  -20   27   14 o  111.817   1.5882  121.230   2.3117  145.290   6.3621  107.498   3.6311  120.113   2.6484  103.521   1.7538 16.59153 3.176441 
1 1 1  -20   27   15 o   14.189   3.2047   1.8597   0.6248   2.6604   2.0122   1.4991   0.9062   16.323   5.3478   12.055   3.5330 4.267169 6.409404 
1 1 1  -20   27   16 o   33.309   1.8970   10.748   0.7575   12.574   2.3624   9.8857   1.1151   35.234   3.3524   31.385   1.7765 3.848959 3.794034 
1 1 1  -20   27   17 o   65.460   1.3547   41.701   1.1799   49.920   3.1089   36.674   1.9016   70.450   2.2064   60.470   1.5723 9.980534 2.709337 
1 1 1  -20   27   18 o   27.276   2.1276   7.8071   0.7271   6.5157   1.8954   8.6108   1.1796   25.288   3.7477   29.264   2.0155 -3.976311 4.255272 
1 1 1  -20   27   19 o   24.963   2.1074   6.3352   0.7372   5.9812   1.5636   6.6509   1.3947   24.274   3.2209   25.652   2.7185 -1.377871 4.214782 
1 1 1  -20   27   20 o   47.795   1.4183   22.892   0.9364   23.802   2.1658   22.198   1.6497   48.592   2.2285   46.998   1.7550 1.594193 2.836614 
1 1 1  -20   27   21 o   64.585   1.4582   41.817   1.3044   43.957   3.0013   40.173   2.3071   65.984   2.2743   63.186   1.8256 2.797501 2.916376 
1 1 1  -20   27   22 o   29.306   2.3712   8.6683   0.9476   9.6123   2.3101   8.0118   1.6067   30.548   3.7812   28.064   2.8625 2.483412 4.742500 
1 1 1  -20   27   23 o   59.669   1.5228   35.720   1.2698   39.140   2.8570   32.984   2.2856   62.176   2.2975   57.163   1.9992 5.013344 3.045504 
1 1 1  -20   27   24 o   6.9399   2.3182  -2.2171   0.6473  -4.1902   1.3087  -0.2857   1.2810   5.2447   2.6452   8.6351   3.8078 -3.390370 4.636412 
1 1 1  -20   27   25 o   37.032   2.0737   14.012   1.0752   14.601   2.3685   13.523   1.9692   37.675   3.1434   36.389   2.7057 1.286091 4.147471 
1 1 1  -20   27   26 o   45.511   1.8279   21.192   1.1715   23.912   2.3900   18.576   2.2979   48.422   2.4679   42.599   2.6971 5.823795 3.655786 
1 1 1  -20   27   27 o   22.043   3.5336   5.2655   1.1685   9.1238   2.6419   2.2057   2.0951   29.148   4.5319   14.938   5.4228 14.21012 7.067143 
1 1 1  -20   27   28 o   25.125   3.0933   6.9097   1.0710   7.3390   2.1012   6.4635   2.1842   26.232   4.0052   24.018   4.7151 2.214024 6.186601 
1 1 1  -20   27   29 o   16.256   3.8494   2.9712   1.0395   3.0167   1.9354   2.9184   2.2456   16.300   5.2399   16.211   5.6404 0.8874893E-01 7.698798 
1 1 1  -20   27   30 o   25.760   3.0567   7.2905   1.0497   7.4189   2.4545   7.1946   1.8340   25.453   4.9999   26.067   3.5178 -0.6148167 6.113428 
1 1 1  -20   27   31 o   29.615   3.2449   9.9910   1.1150   10.242   1.7172   9.5263   3.1795   31.337   2.7399   27.892   5.8831 3.445059 6.489824 
1 1 1  -20   27   32 o   23.013   3.6660   6.0773   1.0528   5.5357   1.5944   7.1301   3.0996   22.666   3.5171   23.360   6.4335 -0.6938152 7.332081 
1 1 1  -20   27   33 o   16.559   4.0879   2.9150   1.0280   1.3885   1.5022   6.2239   3.2563   11.962   4.5444   21.156   6.7965 -9.193544 8.175803 
1 1 1  -20   27   34 o   46.923   2.4042   23.916   1.4880   23.667   2.4637   24.296   3.7571   47.421   2.5978   46.426   4.0463 0.9949570 4.808435 
1 1 1  -20   27   35 o   26.629   4.5187   9.7172   1.6840   8.6630   3.2901   10.823   3.4499   24.898   6.5274   28.360   6.2505 -3.461580 9.037450 
1 1 1  -20   28    1 o   94.475   1.7992   86.517   1.9719   98.709   6.3959   81.082   2.8508   98.984   3.2308   89.965   1.5844 9.019081 3.598361 
1 1 1  -20   28    2 o   82.799   1.7591   66.198   1.3537   74.219   5.7293   63.716   1.7725   85.810   3.3383   79.787   1.1108 6.022964 3.518287 
1 1 1  -20   28    3 o   84.260   1.6017   70.811   1.3553   72.223   5.0964   70.300   1.8463   84.711   3.0081   83.809   1.1015 0.9020996 3.203470 
1 1 1  -20   28    4 o   17.198   3.2031   2.2988   0.2570   3.9690   2.8293   2.1320   0.2826   19.800   6.3326   14.596   0.9681 5.203924 6.406192 
1 1 1  -20   28    5 o   44.971   1.8917   18.117   0.5668   23.937   3.5973   17.028   0.6728   48.686   3.6944   41.255   0.8154 7.430725 3.783313 
1 1 1  -20   28    6 o   63.122   2.3592   40.129   2.1038   37.561   4.0796   42.864   4.3438   61.038   3.3419   65.206   3.3308 -4.167736 4.718324 
1 1 1  -20   28    7 o   42.926   2.0579   15.863   0.4162   22.407   3.8308   15.065   0.4669   47.043   4.0715   38.808   0.6016 8.234905 4.115747 
1 1 1  -20   28    8 o   63.487   2.1184   42.354   0.9686   37.832   5.0565   43.426   1.1981   61.097   4.1381   65.877   0.9093 -4.779755 4.236831 
1 1 1  -20   28    9 o   93.425   1.9620   80.398   1.6441  102.789   7.5172   74.130   2.1043  100.804   3.7286   86.046   1.2228 14.75858 3.923994 
1 1 1  -20   28   10 o   54.250   2.1064   26.493   0.8394   35.153   4.8107   24.662   1.0168   58.862   4.0864   49.638   1.0242 9.224251 4.212844 
1 1 1  -20   28   11 o   20.917   2.6133   4.9097   0.4788   3.7693   1.9384   5.2838   0.6359   18.867   5.0399   22.967   1.3844 -4.099751 5.226548 
1 1 1  -20   28   12 o   58.763   1.3409   35.420   0.9892   31.881   2.6481   37.531   1.5790   56.313   2.3512   61.213   1.2898 -4.899681 2.681705 
1 1 1  -20   28   13 o   90.439   1.4207   80.151   1.7047   91.985   4.4698   72.855   2.7556   95.638   2.3368   85.240   1.6164 10.39794 2.841367 
1 1 1  -20   28   14 o   9.7426   2.7712   0.2350   0.4765   1.5944   1.6712  -0.3072   0.6666   13.497   4.8487   5.9887   2.6847 7.507861 5.542340 
1 1 1  -20   28   15 o   69.883   1.3820   46.435   1.2211   59.204   3.5942   39.865   1.8493   76.704   2.3429   63.062   1.4663 13.64203 2.763947 
1 1 1  -20   28   16 o   33.550   1.8040   10.531   0.6950   13.704   2.3716   9.2160   0.9830   36.791   3.2231   30.310   1.6216 6.480499 3.608044 
1 1 1  -20   28   17 o   26.076   2.0931   6.9682   0.6889   6.5495   1.8524   7.2161   1.0967   25.365   3.6515   26.787   2.0471 -1.422173 4.186151 
1 1 1  -20   28   18 o   38.754   1.5498   15.074   0.8100   15.403   1.9814   14.847   1.3701   39.065   2.5361   38.443   1.7820 0.6214294 3.099565 
1 1 1  -20   28   19 o   47.436   1.5867   23.019   1.0106   20.785   2.3900   24.656   1.7510   45.340   2.6356   49.531   1.7676 -4.191120 3.173487 
1 1 1  -20   28   20 o   66.440   1.4306   44.406   1.3239   45.143   2.9583   43.810   2.3962   66.890   2.2113   65.990   1.8155 0.8996964 2.861162 
1 1 1  -20   28   21 o   47.094   1.6023   22.176   1.0434   24.358   2.4422   20.549   1.8217   49.045   2.4898   45.144   2.0177 3.901207 3.204691 
1 1 1  -20   28   22 o   31.283   2.2774   9.3510   0.9180   13.071   2.6634   7.3943   1.4008   35.582   3.7426   26.983   2.5958 8.599297 4.554708 
1 1 1  -20   28   23 o   10.757   3.1700   0.2835   0.7185   1.4162   2.0613  -0.3226   1.1028   13.604   5.2835   7.9094   3.5045 5.694213 6.340098 
1 1 1  -20   28   24 o   46.243   1.7366   21.656   1.1310   24.601   2.4207   19.074   2.1228   49.179   2.4612   43.307   2.4508 5.871857 3.473301 
1 1 1  -20   28   25 o   14.634   3.2289   1.7505   0.8104   4.5312   2.0521  -0.0645   1.3394   20.104   5.0950   9.1639   3.9680 10.93963 6.457870 
1 1 1  -20   28   26 o   22.745   3.0501   5.6234   0.9526   6.1041   1.8217   5.0964   1.9968   24.118   3.7766   21.372   4.7907 2.746099 6.100247 
1 1 1  -20   28   27 o   35.942   2.3895   13.489   1.1999   13.584   2.6358   13.409   2.2026   35.921   3.6688   35.963   3.0623 -0.4220963E-01 4.778916 
1 1 1  -20   28   28 o   14.856   3.8214   2.2522   1.0435   2.4975   2.0582   1.9999   2.1166   15.302   5.3926   14.410   5.4158 0.8920231 7.642703 
1 1 1  -20   28   29 o   12.575   3.1384   0.2253   0.9231   3.6127   1.9016  -2.9706   1.7940   17.651   5.1000   7.4996   3.6588 10.15139 6.276736 
1 1 1  -20   28   30 o   14.089   3.5874   1.0578   1.0755   4.5373   2.4453  -1.6742   1.9200   19.311   5.8381   8.8677   4.1706 10.44301 7.174788 
1 1 1  -20   28   31 o   12.332   3.3710   1.3298   0.8275   0.8202   1.4838   1.9722   1.8708   10.893   4.3998   13.771   5.1083 -2.878652 6.741904 
1 1 1  -20   28   32 o   25.709   2.5076   7.1971   0.8799   7.2683   1.5421   7.1025   2.0490   26.179   2.9454   25.239   4.0593 0.9402943 5.015277 
1 1 1  -20   28   33 o   21.683   3.2546   5.5527   0.9358   5.9136   1.5729   5.0227   2.3101   23.415   3.3586   19.952   5.5758 3.463255 6.509192 
1 1 1  -20   28   34 o   14.620   3.7684   2.4655   1.0386   3.0413   1.8155   1.6957   2.4269   15.706   5.0778   13.534   5.5695 2.171521 7.536807 
1 1 1  -20   28   35 o   24.359   3.7818   7.6423   1.2679   6.9151   2.8969   8.2084   2.2548   22.138   6.2624   26.580   4.2417 -4.441250 7.563656 
1 1 1  -20   29    1 o   78.255   1.7024   55.384   1.1552   73.534   5.5450   50.608   1.4592   85.401   3.2464   71.110   1.0260 14.29059 3.404710 
1 1 1  -20   29    2 o   89.678   1.6623   80.648   1.4392   81.012   5.6402   80.523   1.9323   89.662   3.1453   89.694   1.0772 -0.3242493E-01 3.324590 
1 1 1  -20   29    3 o   20.170   4.3198   4.1985   1.3551   3.2348   3.1242   4.9367   2.3931   18.786   6.6414   21.554   5.5256 -2.768398 8.639523 
1 1 1  -20   29    4 o   71.368   2.3799   51.386   2.3935   51.462   5.0319   51.318   4.5650   71.387   3.5244   71.348   3.1991 0.3907776E-01 4.759779 
1 1 1  -20   29    5 o   42.164   2.7479   17.892   1.6206   16.825   2.9368   19.206   3.6157   40.806   3.5985   43.523   4.1539 -2.716732 5.495825 
1 1 1  -20   29    6 o   51.249   2.8946   26.701   2.0867   28.060   4.0212   25.236   4.3377   52.653   3.8186   49.845   4.3511 2.807941 5.789122 
1 1 1  -20   29    7 o   92.032   2.2861   85.309   2.9469   83.614   5.4251   87.325   6.4512   91.095   2.9777   92.969   3.4695 -1.874275 4.572155 
1 1 1  -20   29    8 o   63.684   2.1977   41.026   1.9528   42.289   3.6096   39.537   4.2547   64.808   2.7848   62.559   3.4006 2.249134 4.395343 
1 1 1  -20   29    9 o   30.180   3.9333   9.9259   1.5016   11.308   2.5068   7.8612   3.7448   33.413   3.7511   26.947   6.9146 6.466070 7.866529 
1 1 1  -20   29   10 o   16.606   3.1827   3.0239   0.2671   0.7834   3.1457   3.2317   0.2918   15.240   6.3134   17.971   0.8120 -2.731237 6.365354 
1 1 1  -20   29   11 o   43.551   1.1417   18.906   0.5773   19.329   1.8094   18.708   0.8479   43.871   2.0622   43.232   0.9806 0.6382637 2.283483 
1 1 1  -20   29   12 o   22.000   1.6676   4.6445   0.4373   5.5695   1.3855   4.2179   0.6390   23.489   2.9491   20.510   1.5577 2.978966 3.335233 
1 1 1  -20   29   13 o   47.381   1.4021   22.634   0.7993   22.287   2.3531   22.813   1.2104   47.042   2.5011   47.719   1.2682 -0.6765442 2.804258 
1 1 1  -20   29   14 o   22.373   1.9809   5.0643   0.5311   5.0074   1.5729   5.0934   0.8018   22.218   3.5396   22.528   1.7796 -0.3095322 3.961771 
1 1 1  -20   29   15 o   38.648   1.5176   14.073   0.6803   17.808   2.2733   12.478   0.9708   42.012   2.7055   35.284   1.3756 6.727852 3.035163 
1 1 1  -20   29   16 o   25.888   2.2112   7.4639   0.6506   5.0903   1.7172   8.9119   1.0476   21.986   4.0578   29.790   1.7582 -7.804539 4.422370 
1 1 1  -20   29   17 o   12.952   3.0447   1.6027   0.6542   1.1121   1.6282   1.9323   1.0936   12.331   4.7175   13.573   3.8504 -1.241944 6.089365 
1 1 1  -20   29   18 o   34.537   1.6573   12.170   0.7694   11.253   1.8309   12.835   1.3271   33.346   2.7453   35.728   1.8572 -2.382046 3.314552 
1 1 1  -20   29   19 o   8.3220   2.6855  -0.6548   0.6386  -0.8202   1.7080  -0.5560   1.0199   9.4196   4.2565   7.2244   3.2755 2.195189 5.370915 
1 1 1  -20   29   20 o   52.586   1.5974   28.246   1.1485   25.722   2.6081   30.232   2.0521   50.380   2.5885   54.791   1.8726 -4.411221 3.194822 
1 1 1  -20   29   21 o   11.515   3.1176   0.7976   0.7121   1.9323   1.7172  -0.0061   1.2165   14.128   4.9308   8.9019   3.8164 5.226547 6.235233 
1 1 1  -20   29   22 o   16.866   3.3416   3.0790   0.8818   1.6927   1.9108   4.2670   1.6374   13.880   5.1598   19.851   4.2475 -5.970938 6.683168 
1 1 1  -20   29   23 o   17.453   3.6170   3.3230   0.9473   3.9291   2.0552   2.8047   1.7572   18.797   5.2610   16.109   4.9650 2.688269 7.233911 
1 1 1  -20   29   24 o   22.802   2.8796   5.5868   0.8897   7.8735   1.9108   3.5942   1.6650   27.559   3.4667   18.045   4.5990 9.514071 5.759269 
1 1 1  -20   29   25 o   32.077   2.5572   10.719   1.1572   11.879   2.4269   9.6614   2.2118   33.740   3.5964   30.414   3.6362 3.326508 5.114338 
1 1 1  -20   29   26 o   20.440   3.2541   4.7217   0.9778   6.8690   1.9077   2.4637   2.0060   25.552   3.7330   15.328   5.3312 10.22379 6.508230 
1 1 1  -20   29   27 f   17.732   4.0707   3.5176   1.1855   4.8753   2.5713   2.3562   2.1995   20.271   5.9543   15.192   5.5523 5.078329 8.141362 
1 1 1  -20   29   28 o   29.340   2.6957   9.3623   1.0419   5.9689   1.9507   13.253   2.2364   23.104   4.3804   35.576   3.1431 -12.47192 5.391353 
1 1 1  -20   29   29 o   11.815   3.5281   0.5851   0.9932   0.3533   1.7695   0.8817   2.2641   10.896   4.6347   12.735   5.3207 -1.839506 7.056226 
1 1 1  -20   29   30 o   12.590   3.5454   0.0912   1.0818  -2.5713   1.9323   3.4775   2.4576   8.1305   3.9278   17.049   5.9036 -8.918634 7.090859 
1 1 1  -20   29   31 o   11.928   3.7795  -0.2660   1.3311   0.5560   2.3900  -1.2995   3.0044   12.263   5.3051   11.592   5.3846 0.6708841 7.558969 
1 1 1  -20   29   32 o   15.523   3.9137   2.6953   0.9708   2.6388   1.3793   2.8293   3.2778   15.031   4.3438   16.014   6.5116 -0.9828377 7.827467 
1 1 1  -20   29   33 o   18.246   3.8755   4.2556   1.1141   4.9859   1.6435   2.7187   3.4591   20.760   4.1045   15.732   6.5750 5.027534 7.750993 
1 1 1  -20   29   34 o   23.339   4.0766   6.7495   1.2048   5.6218   1.8217   8.9518   3.5574   21.843   4.3237   24.834   6.9123 -2.990696 8.153150 
1 1 1  -20   30    1 o   52.299   2.7510   28.279   1.9750   34.047   3.7939   22.017   4.1195   58.077   3.2663   46.521   4.4276 11.55560 5.502050 
1 1 1  -20   30    2 o   15.498   4.2153   0.9882   1.2762  -0.8387   2.0244   4.1042   3.4529   10.486   4.6903   20.510   7.0054 -10.02414 8.430600 
1 1 1  -20   30    3 o   83.822   2.3129   70.653   2.7255   66.684   5.0534   75.301   5.9167   81.314   3.1073   86.330   3.4268 -5.015366 4.625846 
1 1 1  -20   30    4 o   28.628   3.6178   8.4962   1.4127   11.551   3.0996   5.9382   2.5958   33.671   4.6029   23.585   5.5828 10.08557 7.235612 
1 1 1  -20   30    5 o   24.208   4.2620   6.3930   1.4622   4.6418   3.4283   7.6954   2.5498   21.364   6.9805   27.053   4.8920 -5.689461 8.523970 
1 1 1  -20   30    6 o  108.604   2.7311  119.601   4.1865  130.637   8.5309  108.967   8.2207  113.565   3.7560  103.643   3.9659 9.921753 5.462188 
1 1 1  -20   30    7 o  129.224   2.6858  169.120   4.9045  162.917   9.5201  175.712   10.116  126.802   3.7539  131.646   3.8421 -4.844254 5.371601 
1 1 1  -20   30    8 o   36.865   3.7093   13.959   1.9240   16.091   3.9813   11.965   3.7233   39.630   5.0231   34.100   5.4593 5.530052 7.418564 
1 1 1  -20   30    9 o   72.496   2.7037   53.159   2.7473   55.692   6.0334   51.041   5.0442   74.004   4.0764   70.989   3.5528 3.015419 5.407380 
1 1 1  -20   30   10 o   22.161   3.1744   4.9643   1.4070   4.9643   1.4070  ?   ?    22.161   3.1744  ?   ?       ?      ? 
1 1 1  -20   30   11 o   57.739   2.4714   33.568   2.8539   33.568   2.8539  ?   ?    57.739   2.4714  ?   ?       ?      ? 
1 1 1  -20   30   12 o   33.550   1.7590   11.642   0.4850   10.804   2.2211   11.876   0.6205   32.655   3.4008   34.446   0.9007 -1.791382 3.518081 
1 1 1  -20   30   13 o   18.689   2.5777   3.4506   0.4580   3.9690   1.8831   3.2840   0.6052   19.286   4.8766   18.092   1.6725 1.193821 5.155389 
1 1 1  -20   30   14 o   42.619   1.6510   18.073   0.7911   18.862   2.6020   17.729   1.1366   43.182   3.0128   42.056   1.3513 1.125286 3.302007 
1 1 1  -20   30   15 o   68.303   1.3533   45.713   1.2030   52.021   3.2655   42.034   1.9046   71.869   2.2719   64.737   1.4711 7.132339 2.706548 
1 1 1  -20   30   16 o   26.183   2.3756   7.3663   0.6898   6.2085   2.0429   7.9565   1.0414   24.229   4.3760   28.136   1.8506 -3.907255 4.751219 
1 1 1  -20   30   17 f   25.682   1.8954   6.6607   0.6674   6.7523   1.5636   6.5925   1.1643   25.795   3.0309   25.570   2.2767 0.2257423 3.790726 
1 1 1  -20   30   18 o   37.502   1.5697   14.090   0.8102   14.939   1.9046   13.461   1.4100   38.437   2.4776   36.566   1.9281 1.870625 3.139422 
1 1 1  -20   30   19 o   60.037   1.3982   36.314   1.1507   36.400   2.6880   36.250   2.0122   60.034   2.2387   60.040   1.6757 -0.6305695E-02 2.796401 
1 1 1  -20   30   20 o   47.423   1.6156   22.333   1.0433   25.501   2.5743   20.174   1.7541   50.125   2.5679   44.721   1.9612 5.404224 3.231164 
1 1 1  -20   30   21 o   27.999   2.1242   7.7955   0.8185   10.813   1.9630   5.6371   1.4039   32.515   3.0186   23.482   2.9894 9.033737 4.248301 
1 1 1  -20   30   22 o   18.848   2.9252   3.9375   0.7605   2.7402   1.7541   4.8538   1.3425   15.953   4.9695   21.742   3.0872 -5.789466 5.850356 
1 1 1  -20   30   23 o   40.080   1.8911   16.110   1.0544   20.392   2.4422   12.856   1.8555   44.664   2.7340   35.497   2.6136 9.166794 3.782280 
1 1 1  -20   30   24 o   13.273   3.5409   1.4339   0.9210   2.2794   1.9784   0.6973   1.7234   15.008   5.2871   11.537   4.7114 3.471262 7.081707 
1 1 1  -20   30   25 o   16.508   3.7678   2.9683   0.9966   3.6004   2.1873   2.4392   1.8309   17.860   5.5464   15.157   5.1012 2.703327 7.535583 
1 1 1  -20   30   26 o   23.078   2.9242   5.7740   0.9323   6.4266   1.9200   5.1579   1.8125   24.590   3.9039   21.566   4.3546 3.024303 5.848390 
1 1 1  -20   30   27 o   33.979   3.0798   13.123   1.3292   9.2744   2.9123   16.355   2.4453   28.366   5.3296   39.593   3.0880 -11.22782 6.159576 
1 1 1  -20   30   28 o   15.063   3.9225   2.3095   1.0789   2.4484   1.8094   2.1043   2.6726   14.954   5.0712   15.172   5.9857 -0.2181358 7.845067 
1 1 1  -20   30   29 o   29.566   3.0623   9.8040   1.2250   11.173   2.3685   8.3374   2.5375   32.254   3.6716   26.878   4.9021 5.376476 6.124635 
1 1 1  -20   30   30 o   17.325   4.3241   3.5591   1.3747   2.1750   2.8170   4.8783   2.6849   15.068   6.0723   19.583   6.1578 -4.514820 8.648265 
1 1 1  -20   30   31 o   11.437   3.5594  -0.6614   1.1602  -2.9000   2.0613   2.2211   2.6542   8.1737   3.9737   14.699   5.9065 -6.525727 7.118733 
1 1 1  -20   30   32 o   17.644   4.0372   3.4317   1.1465   1.1796   1.8217   7.2561   3.0935   12.052   4.8722   23.236   6.4388 -11.18429 8.074433 
1 1 1  -20   30   33 o   18.834   4.0491   4.0376   0.9988   2.4484   1.4285   7.7322   3.3208   14.362   4.4867   23.306   6.7416 -8.943869 8.098138 
1 1 1  -20   30   34 o   12.337   3.9019   0.0378   1.3710  -1.9292   2.3747   2.7249   3.2440   9.4576   4.5164   15.217   6.3640 -5.759404 7.803795 
1 1 1  -20   31    1 o   15.679   4.5827   0.6815   1.6588  -0.5714   3.0474   2.1780   3.6403   13.474   5.9096   17.885   7.0058 -4.410316 9.165441 
1 1 1  -20   31    2 o   42.552   3.0332   18.372   1.8162   15.729   3.4314   21.344   3.8584   39.297   4.3660   45.807   4.2117 -6.509678 6.066314 
1 1 1  -20   31    3 o   72.308   2.5644   52.967   2.6067   53.146   4.9121   52.765   5.5542   72.497   3.3878   72.120   3.8506 0.3766403 5.128829 
1 1 1  -20   31    4 o   21.710   4.6074   4.6356   1.6128   7.8459   3.6004   2.0306   2.9215   26.904   6.7070   16.516   6.3189 10.38858 9.214799 
1 1 1  -20   31    5 o   31.244   3.6526   10.173   1.5528   10.095   3.4191   10.239   2.8447   30.807   5.7628   31.680   4.4896 -0.8736668 7.305289 
1 1 1  -20   31    6 o   34.263   3.6052   11.890   1.7090   13.461   4.0182   10.727   2.9737   36.121   5.5621   32.405   4.5884 3.716492 7.210412 
1 1 1  -20   31    7 o   88.635   2.4908   80.003   3.0875   74.213   6.5587   85.153   5.8337   85.483   3.8363   91.788   3.1778 -6.305351 4.981525 
1 1 1  -20   31    8 o   32.117   4.1389   10.927   1.8277   11.895   3.5482   9.8980   3.7693   33.983   5.2205   30.250   6.4241 3.732574 8.277841 
1 1 1  -20   31    9 o   33.058   4.5179   11.697   2.0187   10.807   3.6833   12.776   4.4667   31.761   6.0169   34.354   6.7412 -2.592657 9.035895 
1 1 1  -20   31   10 o   13.909   5.3669   1.3609   2.1197   1.3609   2.1197  ?   ?    13.909   5.3669  ?   ?       ?      ? 
1 1 1  -20   31   11 f   18.409   4.4827   3.6035   1.6374   3.6035   1.6374  ?   ?    18.409   4.4827  ?   ?       ?      ? 
1 1 1  -20   31   12 o   67.319   2.0900   45.561   2.8140   45.561   2.8140  ?   ?    67.319   2.0900  ?   ?       ?      ? 
1 1 1  -20   31   13 o   8.6287   3.7521  -0.1782   1.2073  -0.1782   1.2073  ?   ?    8.6287   3.7521  ?   ?       ?      ? 
1 1 1  -20   31   14 o   42.286   1.2999   16.992   0.6385   20.819   2.1105   15.332   0.9155   45.454   2.3215   39.119   1.1701 6.335808 2.599728 
1 1 1  -20   31   15 o   37.339   1.5690   14.004   0.7141   14.177   2.0797   13.913   1.0875   37.437   2.7777   37.241   1.4601 0.1960640 3.138035 
1 1 1  -20   31   16 o   31.550   1.9813   10.588   0.6790   8.8504   2.1658   11.382   0.9892   29.423   3.6804   33.677   1.4686 -4.253916 3.962569 
1 1 1  -20   31   17 o   27.180   2.1135   6.8625   0.6932   9.7352   2.2518   5.5849   1.0015   30.825   3.6525   23.535   2.1277 7.290731 4.226995 
1 1 1  -20   31   18 o   10.327   2.9781   0.3476   0.6868  -0.6267   1.8463   0.9247   1.0936   10.076   4.4938   10.578   3.9092 -0.5015860 5.956182 
1 1 1  -20   31   19 o   11.651   3.0379   1.0460   0.6899   0.2765   1.5391   1.6712   1.2503   10.439   4.3756   12.863   4.2155 -2.424805 6.075858 
1 1 1  -20   31   20 o   15.373   3.3018   2.4984   0.8003   1.7541   1.8616   3.0597   1.4039   13.938   5.1066   16.808   4.1870 -2.869389 6.603672 
1 1 1  -20   31   21 o   26.603   2.7061   7.6355   0.9123   6.5802   2.2211   8.3712   1.5483   24.563   4.6891   28.642   2.7028 -4.078478 5.412278 
1 1 1  -20   31   22 f   47.148   1.6595   22.291   1.0898   25.762   2.5098   19.627   1.9261   50.300   2.4948   43.995   2.1890 6.305168 3.319049 
1 1 1  -20   31   23 o   18.618   3.9209   3.7532   1.0808   5.3053   2.6511   2.6849   1.8248   21.454   5.9658   15.783   5.0895 5.670856 7.841816 
1 1 1  -20   31   24 o   10.417   3.1290  -0.4810   0.8457  -2.0183   1.4807   1.5667   1.9722   7.2733   3.4955   13.560   5.1908 -6.286973 6.258018 
1 1 1  -20   31   25 o   43.114   2.0603   18.752   1.1901   21.817   3.0597   16.801   1.9476   45.702   3.3475   40.526   2.4030 5.175812 4.120642 
1 1 1  -20   31   26 o   28.350   2.4880   8.4804   0.9942   9.4464   2.0275   7.5510   1.9507   29.992   3.3801   26.709   3.6519 3.283730 4.976027 
1 1 1  -20   31   27 o   10.543   3.3126  -0.6977   0.9440   1.3025   2.4115  -1.9845   1.5514   13.604   5.5672   7.4827   3.5917 6.121077 6.625289 
1 1 1  -20   31   28 o   44.004   2.1993   20.235   1.3632   18.060   2.5559   22.720   2.9215   41.502   3.0793   46.506   3.1410 -5.004017 4.398568 
1 1 1  -20   31   29 o   30.860   2.7380   10.477   1.1704   12.254   2.2794   8.6016   2.4054   33.889   3.3630   27.830   4.3216 6.059666 5.475965 
1 1 1  -20   31   30 o   15.679   4.0335   2.7235   1.2078   1.3732   2.3839   4.1103   2.4484   13.303   5.5025   18.054   5.8990 -4.750842 8.067013 
1 1 1  -20   31   31 o   24.517   3.7633   7.4300   1.3086   9.7413   2.5928   5.0749   2.6419   29.306   4.4236   19.728   6.0894 9.578407 7.526596 
1 1 1  -20   31   32 o   19.949   4.0661   5.1982   1.1852   5.2838   1.9016   5.0565   3.1457   20.970   4.6565   18.928   6.6670 2.042803 8.132147 
1 1 1  -20   31   33 o   27.557   3.5052   10.113   1.0920   12.239   1.7019   6.3068   3.0474   34.111   2.4946   21.003   6.5516 13.10773 7.010488 
1 1 1  -20   32    1 o   43.301   3.0416   19.126   1.8409   19.049   3.3823   19.218   4.0397   43.281   3.9073   43.321   4.6625 -0.3916931E-01 6.083270 
1 1 1  -20   32    2 o   18.959   4.4430   2.7233   1.4442   0.0215   2.3378   7.0902   3.7786   12.399   5.3023   25.519   7.1307 -13.12026 8.886054 
1 1 1  -20   32    3 o   20.367   4.1069   4.0959   1.4596   6.9151   2.4392  -0.1044   3.6342   25.550   4.9500   15.183   6.5546 10.36690 8.213738 
1 1 1  -20   32    4 o   31.578   3.8591   10.949   1.5270   12.635   2.5682   8.4756   3.7663   35.287   3.6391   27.869   6.8065 7.418015 7.718216 
1 1 1  -20   32    5 o   26.817   4.1342   7.8041   1.5389   9.4556   2.8109   5.8061   3.4007   30.386   4.6253   23.248   6.8537 7.137543 8.268373 
1 1 1  -20   32    6 o   21.337   4.7445   4.6828   1.6181   5.6832   2.6819   3.1611   4.0796   22.962   5.8276   19.711   7.4887 3.251038 9.489082 
1 1 1  -20   32    7 o   38.413   3.1623   15.405   1.6391   17.225   2.9245   13.084   3.7294   41.207   3.5486   35.618   5.2353 5.589218 6.324567 
1 1 1  -20   32    8 o   31.079   3.1251   9.8760   1.3706   9.9041   2.6450   9.8458   2.8447   31.151   4.2454   31.007   4.5872 0.1443577 6.250247 
1 1 1  -20   32    9 o   44.605   3.1551   20.122   1.9510   22.478   4.5435   18.349   3.4191   46.773   4.8569   42.437   4.0285 4.336208 6.310186 
1 1 1  -20   32   10 o   63.780   2.4492   40.977   3.1242   40.977   3.1242  ?   ?    63.780   2.4492  ?   ?       ?      ? 
1 1 1  -20   32   11 o   10.409   4.5537  -0.3256   1.8002  -0.3256   1.8002  ?   ?    10.409   4.5537  ?   ?       ?      ? 
1 1 1  -20   32   12 o   48.567   2.6060   23.811   2.5313   23.811   2.5313  ?   ?    48.567   2.6060  ?   ?       ?      ? 
1 1 1  -20   32   13 o   56.379   2.6018   32.099   2.9338   32.099   2.9338  ?   ?    56.379   2.6018  ?   ?       ?      ? 
1 1 1  -20   32   14 o   16.133   5.5993   2.5098   2.2118   2.5098   2.2118  ?   ?    16.133   5.5993  ?   ?       ?      ? 
1 1 1  -20   32   15 f   35.395   1.3563   11.753   0.5622   15.197   1.8647   10.267   0.8049   38.792   2.4035   31.998   1.2577 6.793854 2.712625 
1 1 1  -20   32   16 f   8.6275   2.3122   0.0751   0.4714  -1.5759   1.2288   1.1028   0.7649   6.8129   3.2524   10.442   3.2875 -3.629066 4.624438 
1 1 1  -20   32   17 o   13.450   2.1242   1.2812   0.6137  -2.4361   1.4193   4.1134   1.0813   6.7667   3.2920   20.134   2.6854 -13.36707 4.248386 
1 1 1  -20   32   18 o   16.194   3.3997   2.2671   0.7246   5.2285   2.4668   1.0353   1.0260   21.691   5.6360   10.698   3.8036 10.99288 6.799439 
1 1 1  -20   32   19 o   61.063   1.6187   37.650   1.3284   38.449   3.2717   37.104   2.2364   61.469   2.6613   60.657   1.8435 0.8115997 3.237398 
1 1 1  -20   32   20 o   37.629   1.7545   14.351   0.9214   14.964   2.0582   13.855   1.6681   38.298   2.6871   36.960   2.2566 1.338604 3.508978 
1 1 1  -20   32   21 o   27.756   2.4818   8.0518   0.9318   7.5110   2.1842   8.4541   1.6251   26.767   4.0799   28.745   2.8268 -1.977262 4.963525 
1 1 1  -20   32   22 o   17.681   3.3558   3.4864   0.8481   2.7986   2.1565   3.9322   1.3978   16.264   5.5363   19.098   3.7941 -2.834074 6.711657 
1 1 1  -20   32   23 o   52.993   1.7024   28.378   1.2649   33.042   2.8140   24.570   2.2979   56.882   2.4735   49.104   2.3398 7.778111 3.404834 
1 1 1  -20   32   24 o   17.555   3.8792   3.4743   1.0619   3.3300   2.4453   3.5850   1.8770   17.320   5.8953   17.789   5.0437 -0.4682369 7.758479 
1 1 1  -20   32   25 o   18.807   3.7968   4.1029   1.0590   4.1871   2.0398   4.0120   2.2026   19.036   5.2085   18.578   5.5257 0.4584427 7.593518 
1 1 1  -20   32   26 f   24.839   3.4017   7.2451   1.1378   9.4863   2.1350   4.6879   2.4361   29.899   3.5704   19.780   5.7912 10.11942 6.803335 
1 1 1  -20   32   27 o   16.354   3.9306   2.7452   1.1445   4.9306   2.5590   0.9769   2.0705   20.195   5.9427   12.514   5.1461 7.681100 7.861168 
1 1 1  -20   32   28 o   9.8168   2.9553  -0.0491   0.7699   0.9554   1.3486  -1.3855   1.7940   10.900   4.2653   8.7337   4.0917 2.166223 5.910561 
1 1 1  -20   32   29 o   31.420   2.8595   10.882   1.2676   11.068   2.4607   10.684   2.6143   31.822   3.8662   31.018   4.2141 0.8039932 5.718924 
1 1 1  -20   32   30 o   11.294   3.5336   0.1196   1.0834   0.8448   2.5129  -0.4301   1.9046   12.665   5.4587   9.9229   4.4888 2.741639 7.067284 
1 1 1  -20   32   31 o   11.311   3.6278  -0.3555   1.1990  -1.2288   2.0582   0.8632   2.8723   9.4528   4.4162   13.169   5.7568 -3.716583 7.255640 
1 1 1  -20   32   32 o   17.535   4.0253   3.9771   1.1536   4.3561   1.8739   3.3700   3.0013   18.774   4.9282   16.296   6.3658 2.477873 8.050545 
1 1 1  -20   33    1 o   22.981   5.0389   5.5005   1.8937   7.4557   3.5482   3.2625   4.0612   26.143   6.7438   19.819   7.4888 6.323406 10.07772 
1 1 1  -20   33    2 o   48.058   3.1563   23.797   2.0748   15.812   3.8861   32.944   4.4513   39.216   4.9547   56.900   3.9115 -17.68431 6.312593 
1 1 1  -20   33    3 o   16.621   4.7377   1.1904   1.7624   2.9829   3.6372  -0.4946   3.4191   18.905   7.1007   14.336   6.2739 4.568895 9.475307 
1 1 1  -20   33    4 o   28.467   4.5598   8.6776   1.7652   7.5540   3.1150   10.147   4.0735   26.445   6.0224   30.489   6.8481 -4.043856 9.119534 
1 1 1  -20   33    5 o   31.801   4.1439   10.690   1.8210   9.2344   3.5420   12.230   3.7478   29.218   6.2440   34.385   5.4498 -5.166840 8.287818 
1 1 1  -20   33    6 o   15.452   4.6071   0.1021   1.7863   1.9599   3.4683  -1.8708   3.6833   17.247   6.8141   13.656   6.2025 3.591417 9.214285 
1 1 1  -20   33    7 o   39.495   3.6787   16.032   2.0443   14.632   3.7939   17.667   4.4329   37.675   5.0350   41.315   5.3647 -3.640034 7.357427 
1 1 1  -20   33    8 o   54.067   2.8788   29.849   2.2010   30.379   4.4267   29.325   4.3776   54.548   4.0577   53.586   4.0846 0.9616852 5.757514 
1 1 1  -20   33    9 f   17.375   4.5852   2.4251   1.5264   3.2870   2.5958   1.1950   3.7048   18.106   6.0741   16.643   6.8703 1.463217 9.170385 
1 1 1  -20   33   10 o   51.135   2.2138   26.327   2.2641   26.327   2.2641  ?   ?    51.135   2.2138  ?   ?       ?      ? 
1 1 1  -20   33   11 o   54.019   2.2577   29.396   2.4392   29.396   2.4392  ?   ?    54.019   2.2577  ?   ?       ?      ? 
1 1 1  -20   33   12 o   37.088   2.5843   13.895   1.9169   13.895   1.9169  ?   ?    37.088   2.5843  ?   ?       ?      ? 
1 1 1  -20   33   13 o   49.111   2.3332   24.333   2.2917   24.333   2.2917  ?   ?    49.111   2.3332  ?   ?       ?      ? 
1 1 1  -20   33   14 o   8.7034   4.0676  -1.5821   1.7480  -1.5821   1.7480  ?   ?    8.7034   4.0676  ?   ?       ?      ? 
1 1 1  -20   33   15 o   14.230   5.1624   1.8186   1.8985   1.8186   1.8985  ?   ?    14.230   5.1624  ?   ?       ?      ? 
1 1 1  -20   33   16 o   38.345   1.6863   14.455   0.6914   15.919   2.4607   13.882   0.9615   39.496   3.1151   37.193   1.2926 2.302505 3.372632 
1 1 1  -20   33   17 o   36.720   1.6357   12.683   0.7666   17.781   2.2671   10.079   1.1581   41.814   2.7110   31.626   1.8310 10.18837 3.271392 
1 1 1  -20   33   18 o   37.963   1.7048   14.557   0.8564   14.948   2.1811   14.303   1.4100   38.272   2.8495   37.653   1.8724 0.6191101 3.409622 
1 1 1  -20   33   19 o   21.535   2.8735   4.4721   0.8195   9.2068   2.3040   1.8586   1.2718   29.724   3.8756   13.346   4.2435 16.37810 5.746957 
1 1 1  -20   33   20 o   14.806   3.5074   2.2011   0.8375   1.7940   2.3071   2.4330   1.3148   14.624   5.6094   14.989   4.2122 -0.3652420 7.014868 
1 1 1  -20   33   21 o   29.705   2.1429   9.0955   0.8919   8.8934   1.9169   9.2713   1.6681   29.327   3.2682   30.083   2.7725 -0.7556553 4.285803 
1 1 1  -20   33   22 f   69.433   1.7424   47.711   1.6592   61.637   4.0950   38.225   2.7894   77.584   2.6390   61.282   2.2758 16.30202 3.484826 
1 1 1  -20   33   23 f   15.532   3.5211   2.6143   0.8779   2.1842   2.0828   2.9276   1.5176   14.840   5.4049   16.225   4.5143 -1.385218 7.042135 
1 1 1  -20   33   24 o   22.754   3.6938   5.7525   1.1479   8.5064   2.7955   3.8339   1.9476   27.237   5.3216   18.271   5.1241 8.966639 7.387561 
1 1 1  -20   33   25 o   26.991   2.9055   8.0818   1.0241   4.6326   1.9139   12.051   2.2026   20.096   4.8172   33.885   3.2501 -13.78885 5.811056 
1 1 1  -20   33   26 o   16.502   3.9232   2.7881   1.1405   5.0964   2.5866   0.9677   2.0398   20.547   5.9519   12.458   5.1129 8.089055 7.846436 
1 1 1  -20   33   27 o   17.164   3.9633   3.4933   1.1188   2.9245   2.2641   4.0489   2.2118   16.007   5.6543   18.321   5.5551 -2.314316 7.926530 
1 1 1  -20   33   28 o   26.004   3.3470   7.9446   1.1739   11.314   2.4238   4.7800   2.2764   32.286   3.7536   19.721   5.5425 12.56479 6.693930 
1 1 1  -20   33   29 o   33.967   3.0041   12.850   1.4197   16.712   3.1795   9.7352   2.5651   38.645   4.1138   29.289   4.3790 9.356096 6.008267 
1 1 1  -20   33   30 o   14.339   3.7781   1.5658   1.1321   4.6172   2.5989  -0.7895   2.0060   18.860   6.0731   9.8169   4.4959 9.043592 7.556118 
1 1 1  -20   33   31 o   17.445   4.2061   3.9672   1.2297   4.0151   2.0490   3.8953   3.0751   17.778   5.3380   17.112   6.5016 0.6652813 8.412234 
1 1 1  -20   33   32 o   11.851   3.5280   0.5475   1.0965   2.0920   2.0306  -1.2657   2.3839   13.660   5.2566   10.043   4.7070 3.616853 7.056035 
1 1 1  -20   34    1 o   76.498   2.6815   59.400   2.8612   57.416   5.1732   61.855   6.4020   75.198   3.4398   77.798   4.1146 -2.599709 5.362974 
1 1 1  -20   34    2 o   63.748   2.6821   41.510   2.4011   43.380   4.5773   39.448   5.0504   65.348   3.5023   62.148   4.0632 3.199505 5.364242 
1 1 1  -20   34    3 o   21.851   4.9277   4.9337   1.7290   3.5328   3.1918   6.5894   3.7724   19.135   6.7181   24.567   7.2110 -5.432192 9.855495 
1 1 1  -20   34    4 o   43.577   3.4239   19.892   2.0570   23.826   3.9905   15.707   4.2455   48.275   4.1331   38.880   5.4597 9.394878 6.847744 
1 1 1  -20   34    5 o   27.042   5.0336   8.0756   1.9520   7.4035   3.7908   8.7890   4.0243   25.910   7.1054   28.174   7.1318 -2.263453 10.06724 
1 1 1  -20   34    6 o   18.906   4.8136   2.7013   1.8175   5.5204   3.4683  -0.4024   3.8185   22.637   6.9750   15.176   6.6357 7.461273 9.627230 
1 1 1  -20   34    7 o   45.502   3.2978   21.351   2.1189   22.724   4.2455   19.983   4.2301   47.005   4.5160   43.999   4.8071 3.006100 6.595612 
1 1 1  -20   34    8 o   35.863   3.9209   13.183   1.9400   11.514   3.3362   15.501   4.6356   33.341   5.0031   38.384   6.0385 -5.043320 7.841851 
1 1 1  -20   34    9 o   21.964   7.6962   4.8783   4.1871   4.8783   4.1871  ?   ?    21.964   7.6962  ?   ?       ?      ? 
1 1 1  -20   34   10 o   47.867   2.4708   23.126   2.3654   23.126   2.3654  ?   ?    47.867   2.4708  ?   ?       ?      ? 
1 1 1  -20   34   11 o   31.456   3.3888   10.079   2.1320   10.079   2.1320  ?   ?    31.456   3.3888  ?   ?       ?      ? 
1 1 1  -20   34   12 o   37.170   2.7439   13.999   2.0398   13.999   2.0398  ?   ?    37.170   2.7439  ?   ?       ?      ? 
1 1 1  -20   34   13 o   17.637   5.6884   3.2594   2.2794   3.2594   2.2794  ?   ?    17.637   5.6884  ?   ?       ?      ? 
1 1 1  -20   34   14 o   14.618   4.8286   2.1627   1.6404   2.1627   1.6404  ?   ?    14.618   4.8286  ?   ?       ?      ? 
1 1 1  -20   34   15 o   43.285   2.2640   18.948   1.9599   18.948   1.9599  ?   ?    43.285   2.2640  ?   ?       ?      ? 
1 1 1  -20   34   16 o   16.637   4.5380   2.9983   1.5514   2.9983   1.5514  ?   ?    16.637   4.5380  ?   ?       ?      ? 
1 1 1  -20   34   17 o   26.988   2.2429   6.6753   0.6103   9.4065   2.4945   5.7907   0.8079   30.001   4.1573   23.975   1.6849 6.025431 4.485814 
1 1 1  -20   34   18 o   36.526   1.9859   13.222   0.8230   14.789   2.7218   12.543   1.1796   37.774   3.6028   35.278   1.6719 2.495811 3.971808 
1 1 1  -20   34   19 o   59.174   1.4829   35.298   1.2100   36.778   2.8140   34.182   2.1228   60.166   2.3385   58.183   1.8242 1.982616 2.965852 
1 1 1  -20   34   20 o   39.239   1.8877   14.957   0.9652   19.461   2.7003   12.451   1.5022   43.450   3.1074   35.029   2.1442 8.420269 3.775370 
1 1 1  -20   34   21 o   22.484   2.8084   5.3885   0.8697   6.3345   1.8432   4.5435   1.6466   24.582   3.7491   20.386   4.1823 4.195318 5.616746 
1 1 1  -20   34   22 o   29.350   2.3361   8.9352   0.9577   9.3481   2.1320   8.5985   1.7388   29.866   3.5692   28.834   3.0151 1.032740 4.672271 
1 1 1  -20   34   23 o   37.619   2.2565   14.570   1.1856   17.231   2.7003   12.488   2.1135   40.573   3.3277   34.665   3.0486 5.908123 4.513026 
1 1 1  -20   34   24 o   26.804   3.2106   8.1432   1.1321   6.5802   2.5160   9.4218   2.0582   23.718   5.4201   29.890   3.4430 -6.172569 6.421182 
1 1 1  -20   34   25 o   11.617   3.2272   0.7330   0.8071  -0.3840   1.4377   2.1627   1.8401   8.8806   3.9629   14.353   5.0947 -5.472023 6.454474 
1 1 1  -20   34   26 o   18.120   4.1173   3.8306   1.2360   5.6187   2.6665   2.2856   2.3040   21.323   6.0006   14.917   5.6394 6.406215 8.234671 
1 1 1  -20   34   27 o   17.290   3.7153   3.5508   0.9835   2.9860   1.8125   4.2209   2.1504   15.951   5.0651   18.629   5.4367 -2.678097 7.430566 
1 1 1  -20   34   28 o   16.230   3.7969   3.0349   0.9845   2.0244   1.6466   4.5373   2.4484   13.573   4.8192   18.887   5.8687 -5.313614 7.593833 
1 1 1  -20   34   29 o   16.242   3.4813   1.7909   1.0913   7.4250   2.7494  -1.9169   1.8094   24.262   5.7472   8.2222   3.9303 16.04006 6.962548 
1 1 1  -20   34   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   34   31 o   10.551   3.4326  -0.3360   0.9046  -1.1397   1.2995   1.5053   2.9768   7.2717   3.4232   13.829   5.9508 -6.557779 6.865129 
1 1 1  -20   35    1 o   43.679   3.1995   19.576   1.9178   19.166   3.3454   20.128   4.4943   43.315   3.8617   44.043   5.1022 -0.7279854 6.398903 
1 1 1  -20   35    2 o   20.069   4.5559   3.4272   1.5285   0.5560   2.5068   7.9135   3.9168   13.456   5.6089   26.681   7.1808 -13.22418 9.111709 
1 1 1  -20   35    3 f   58.455   2.8440   34.106   2.2713   29.368   3.8123   41.088   5.6187   53.706   3.5493   63.204   4.4449 -9.498230 5.688069 
1 1 1  -20   35    4 o   31.303   3.9168   10.896   1.6065   7.1885   3.4775   14.079   2.9860   25.519   6.7202   37.088   4.0256 -11.56861 7.833642 
1 1 1  -20   35    5 o   70.166   2.6002   50.143   2.5751   48.366   4.9244   52.092   5.3975   68.902   3.5735   71.430   3.7782 -2.527603 5.200426 
1 1 1  -20   35    6 o   16.335   4.3116   2.2421   1.3150   2.2395   2.2856   2.2456   3.0966   15.730   5.6685   16.939   6.4984 -1.209067 8.623278 
1 1 1  -20   35    7 o   32.571   3.5729   11.202   1.5977   12.104   3.1089   10.248   3.2870   34.255   4.5378   30.887   5.5201 3.368046 7.145864 
1 1 1  -20   35    8 o   96.314   2.6582   94.771   3.6170   97.739   7.4865   91.997   6.9980   97.732   3.8301   94.897   3.6872 2.834915 5.316474 
1 1 1  -20   35    9 o   29.798   3.6804   9.0808   2.1934   9.0808   2.1934  ?   ?    29.798   3.6804  ?   ?       ?      ? 
1 1 1  -20   35   10 o   61.585   2.1524   38.240   2.6511   38.240   2.6511  ?   ?    61.585   2.1524  ?   ?       ?      ? 
1 1 1  -20   35   11 o   31.596   2.9898   10.150   1.8893   10.150   1.8893  ?   ?    31.596   2.9898  ?   ?       ?      ? 
1 1 1  -20   35   12 o   12.600   4.4081   1.4899   1.3732   1.4899   1.3732  ?   ?    12.600   4.4081  ?   ?       ?      ? 
1 1 1  -20   35   13 o   28.360   3.2984   8.2299   1.8708   8.2299   1.8708  ?   ?    28.360   3.2984  ?   ?       ?      ? 
1 1 1  -20   35   14 o   20.706   5.1247   4.7155   2.1135   4.7155   2.1135  ?   ?    20.706   5.1247  ?   ?       ?      ? 
1 1 1  -20   35   15 o   10.716   4.6655  -0.1567   1.8708  -0.1567   1.8708  ?   ?    10.716   4.6655  ?   ?       ?      ? 
1 1 1  -20   35   16 o   8.5284   4.0906  -2.6296   2.0029  -2.6296   2.0029  ?   ?    8.5284   4.0906  ?   ?       ?      ? 
1 1 1  -20   35   17 o   37.831   2.8990   14.650   2.1934   14.650   2.1934  ?   ?    37.831   2.8990  ?   ?       ?      ? 
1 1 1  -20   35   18 o   58.378   1.5596   34.886   1.1046   33.552   3.1795   35.595   1.6927   57.272   2.7758   59.483   1.4228 -2.210789 3.119204 
1 1 1  -20   35   19 o   9.4231   2.9769  -0.2936   0.7007   0.0829   2.0337  -0.4915   1.0691   11.374   4.9067   7.4718   3.3724 3.902501 5.953890 
1 1 1  -20   35   20 o   18.797   3.0022   3.7485   0.7593   5.1886   1.8708   2.7648   1.2780   21.704   4.4629   15.889   4.0170 5.815140 6.004482 
1 1 1  -20   35   21 o   27.007   2.5929   7.4522   0.9640   10.307   2.3132   5.4129   1.6527   31.308   3.6942   22.706   3.6395 8.602966 5.185873 
1 1 1  -20   35   22 o   20.902   3.1952   4.8126   0.9466   6.8598   2.0521   3.0597   1.7572   25.332   4.0505   16.472   4.9427 8.859425 6.390367 
1 1 1  -20   35   23 o   24.150   3.2744   6.4024   1.0464   7.0902   2.5866   5.9351   1.7572   24.671   5.3909   23.630   3.7181 1.040682 6.548799 
1 1 1  -20   35   24 o   9.5484   3.0544  -0.7232   0.8273  -1.4838   1.3670   0.4424   2.0951   7.3100   3.4673   11.787   5.0294 -4.476808 6.108742 
1 1 1  -20   35   25 o   10.380   3.3207  -0.6426   1.0306  -0.2304   2.3132  -0.9738   1.8586   11.363   5.0500   9.3969   4.3136 1.966236 6.641460 
1 1 1  -20   35   26 f   17.086   3.7947   3.2758   1.1664   0.9032   2.4269   5.4712   2.2456   12.852   5.4457   21.320   5.2860 -8.467989 7.589300 
1 1 1  -20   35   27 o   27.556   2.7431   8.3041   1.0504   8.1562   1.8954   8.4879   2.3562   27.538   3.4415   27.573   4.2726 -0.3532791E-01 5.486259 
1 1 1  -20   35   28 o   13.814   4.0702   1.5768   1.3249   1.8862   2.5928   1.2534   2.7095   14.163   5.7804   13.466   5.7319 0.6962967 8.140453 
1 1 1  -20   35   29 o   15.687   4.1035   2.8003   1.2807   4.3407   2.5190   1.2073   2.6051   18.187   5.9836   13.188   5.6170 4.999045 8.206944 
1 1 1  -20   35   30 o   13.691   3.9317   1.7664   1.2100   2.3409   2.1688   1.0414   2.7371   14.321   5.4546   13.061   5.6640 1.260942 7.863458 
1 1 1  -20   35   31 o   16.868   4.1933   3.7819   1.1988   2.9399   2.0183   5.0135   2.9522   15.199   5.3416   18.537   6.4655 -3.337769 8.386631 
1 1 1  -20   36    1 o   25.618   4.9819   7.1862   1.8922   4.8538   3.4714   9.9809   4.1595   21.381   7.0241   29.856   7.0668 -8.474598 9.963859 
1 1 1  -20   36    2 o   28.250   4.8544   8.8867   1.9205   8.2422   3.6864   9.5877   4.0090   27.196   6.7908   29.304   6.9388 -2.107464 9.708833 
1 1 1  -20   36    3 o   58.557   2.7355   34.370   2.2115   41.773   5.3023   29.073   3.7939   63.741   4.1593   53.374   3.5541 10.36695 5.470928 
1 1 1  -20   36    4 o   36.496   3.5484   13.317   1.7620   18.242   4.4759   10.119   2.9061   41.733   5.3626   31.259   4.6484 10.47373 7.096854 
1 1 1  -20   36    5 o   54.432   2.8544   30.383   2.1935   32.548   4.5957   28.407   4.1963   56.266   4.0839   52.598   3.9891 3.668144 5.708820 
1 1 1  -20   36    6 o   15.012   4.3799   0.5334   1.5847  -1.7541   3.7018   2.2456   2.7709   13.638   6.2008   16.386   6.1875 -2.747942 8.759872 
1 1 1  -20   36    7 o   32.015   4.2266   10.926   1.8105   10.039   3.1027   12.168   4.3469   30.996   5.0050   33.034   6.8122 -2.037363 8.453142 
1 1 1  -20   36    8 o   39.004   3.8822   16.433   1.9627   17.427   3.3761   15.053   4.6879   41.110   4.1062   36.899   6.5897 4.210587 7.764397 
1 1 1  -20   36    9 f   70.294   2.2397   49.886   3.1488   49.886   3.1488  ?   ?    70.294   2.2397  ?   ?       ?      ? 
1 1 1  -20   36   10 o   15.376   5.2364   2.3531   1.9292   2.3531   1.9292  ?   ?    15.376   5.2364  ?   ?       ?      ? 
1 1 1  -20   36   11 o   14.375   5.5704   1.5636   2.2886   1.5636   2.2886  ?   ?    14.375   5.5704  ?   ?       ?      ? 
1 1 1  -20   36   12 o   29.099   4.3126   8.8258   2.5098   8.8258   2.5098  ?   ?    29.099   4.3126  ?   ?       ?      ? 
1 1 1  -20   36   13 o   16.470   5.7390   2.7249   2.3255   2.7249   2.3255  ?   ?    16.470   5.7390  ?   ?       ?      ? 
1 1 1  -20   36   14 o   43.121   2.4863   18.893   2.1443   18.893   2.1443  ?   ?    43.121   2.4863  ?   ?       ?      ? 
1 1 1  -20   36   15 o   12.553   4.8675   1.1889   1.7480   1.1889   1.7480  ?   ?    12.553   4.8675  ?   ?       ?      ? 
1 1 1  -20   36   16 o   20.237   5.5189   4.6019   2.2948   4.6019   2.2948  ?   ?    20.237   5.5189  ?   ?       ?      ? 
1 1 1  -20   36   17 o   25.396   5.3564   7.2284   2.6358   7.2284   2.6358  ?   ?    25.396   5.3564  ?   ?       ?      ? 
1 1 1  -20   36   18 o   32.265   3.3610   10.795   2.1688   10.795   2.1688  ?   ?    32.265   3.3610  ?   ?       ?      ? 
1 1 1  -20   36   19 o   28.892   2.0608   7.6952   0.7153   11.793   2.3777   5.9320   1.0230   33.616   3.5366   24.168   2.1164 9.448017 4.121539 
1 1 1  -20   36   20 o   34.597   2.1470   12.591   0.9244   11.634   2.5129   13.148   1.4623   33.215   3.7827   35.979   2.0321 -2.763206 4.294011 
1 1 1  -20   36   21 o   36.004   1.9290   13.278   0.9707   14.445   2.1780   12.340   1.7510   37.342   2.9163   34.665   2.5256 2.676670 3.857963 
1 1 1  -20   36   22 o   14.352   3.8013   1.9394   1.0030   2.8416   2.4883   1.3302   1.6804   16.257   5.9090   12.447   4.7836 3.810321 7.602571 
1 1 1  -20   36   23 o   18.031   3.5476   3.6555   0.9565   5.4036   2.1688   2.2764   1.7111   21.570   5.1011   14.491   4.9315 7.079712 7.095159 
1 1 1  -20   36   24 o   12.965   3.4370   1.3677   0.9165   2.5620   1.7664   0.0799   1.9046   15.125   5.0106   10.805   4.7060 4.319311 6.873986 
1 1 1  -20   36   25 o   10.093   3.2155  -0.7822   1.0058  -2.1873   2.2272   0.3748   1.8340   9.2260   4.3982   10.960   4.6920 -1.734221 6.431096 
1 1 1  -20   36   26 o   27.136   3.2827   8.5235   1.2016   11.151   2.4760   6.0457   2.3347   31.929   3.8774   22.344   5.2981 9.585445 6.565379 
1 1 1  -20   36   27 f   9.9363   3.1657  -0.4998   0.9390  -1.3148   1.7357   0.4608   2.0459   8.5211   3.9979   11.352   4.9095 -2.830479 6.331379 
1 1 1  -20   36   28 o   20.772   3.9420   5.5318   1.2684   7.6646   2.4637   3.2686   2.6143   25.213   5.0642   16.331   6.0423 8.881798 7.883928 
1 1 1  -20   36   29 o   9.5671   3.2068  -1.3605   1.0425  -1.5483   1.6804  -1.0537   2.7464   8.0952   3.8419   11.039   5.1356 -2.943813 6.413570 
1 1 1  -20   36   30 o   15.299   3.9514   2.9117   1.1026   2.9921   1.8862   2.7986   2.6542   15.435   5.1777   15.162   5.9703 0.2726374 7.902723 
1 1 1  -20   37    1 o   22.629   4.8794   5.5846   1.6783   6.2761   2.6573   4.3991   4.5558   23.899   5.6430   21.360   7.9618 2.538984 9.758771 
1 1 1  -20   37    2 o   12.356   3.8381  -0.4067   1.2764  -0.7465   2.3194   0.0092   2.8385   11.296   5.0373   13.415   5.7922 -2.118950 7.676199 
1 1 1  -20   37    3 o   15.214   4.5533   0.6128   1.6930   0.8018   3.4437   0.4301   3.3300   15.529   6.5289   14.899   6.3485 0.6301565 9.106568 
1 1 1  -20   37    4 o   38.438   3.3741   15.311   1.8203   18.331   3.9629   12.746   3.3669   41.936   4.7250   34.940   4.8181 6.995380 6.748280 
1 1 1  -20   37    5 f   51.282   3.3415   27.394   2.4209   25.989   4.6787   28.901   5.0166   49.939   4.6844   52.625   4.7664 -2.686184 6.682945 
1 1 1  -20   37    6 o   17.095   4.6973   0.8492   1.8195  -2.8785   3.3147   5.3852   4.0335   11.871   5.5615   22.319   7.5716 -10.44855 9.394608 
1 1 1  -20   37    7 o   74.738   3.2318   57.922   3.3987   64.014   7.3667   52.703   6.3099   78.277   4.7055   71.198   4.4312 7.078781 6.463534 
1 1 1  -20   37    8 o   36.951   3.5911   13.971   1.7686   12.242   2.8631   16.764   4.6264   34.364   4.1659   39.539   5.8505 -5.174671 7.182126 
1 1 1  -20   37    9 o   44.968   2.9307   20.607   2.6358   20.607   2.6358  ?   ?    44.968   2.9307  ?   ?       ?      ? 
1 1 1  -20   37   10 o   35.176   3.5850   12.740   2.5221   12.740   2.5221  ?   ?    35.176   3.5850  ?   ?       ?      ? 
1 1 1  -20   37   11 o   63.476   2.7029   40.996   3.4314   40.996   3.4314  ?   ?    63.476   2.7029  ?   ?       ?      ? 
1 1 1  -20   37   12 o   9.0239   3.9786  -0.3072   1.3978  -0.3072   1.3978  ?   ?    9.0239   3.9786  ?   ?       ?      ? 
1 1 1  -20   37   13 o   31.910   2.9940   10.436   1.9108   10.436   1.9108  ?   ?    31.910   2.9940  ?   ?       ?      ? 
1 1 1  -20   37   14 o   27.860   3.0047   7.9595   1.6742   7.9595   1.6742  ?   ?    27.860   3.0047  ?   ?       ?      ? 
1 1 1  -20   37   15 o   23.692   4.8159   6.1747   2.2026   6.1747   2.2026  ?   ?    23.692   4.8159  ?   ?       ?      ? 
1 1 1  -20   37   16 f   36.436   2.8877   13.624   2.1043   13.624   2.1043  ?   ?    36.436   2.8877  ?   ?       ?      ? 
1 1 1  -20   37   17 o   32.050   3.0240   10.586   1.9384   10.586   1.9384  ?   ?    32.050   3.0240  ?   ?       ?      ? 
1 1 1  -20   37   18 o   18.087   5.7618   3.6895   2.3439   3.6895   2.3439  ?   ?    18.087   5.7618  ?   ?       ?      ? 
1 1 1  -20   37   19 f   25.242   3.6267   6.6970   1.8309   6.6970   1.8309  ?   ?    25.242   3.6267  ?   ?       ?      ? 
1 1 1  -20   37   20 o   13.477   2.7900   1.7569   0.6810  -0.6666   1.9569   3.0505   1.0445   10.103   4.5611   16.851   3.2144 -6.748563 5.579960 
1 1 1  -20   37   21 o   11.267   2.5782   0.0320   0.6873  -2.9706   1.3824   3.0013   1.3670   6.1543   3.0427   16.379   4.1629 -10.22498 5.156357 
1 1 1  -20   37   22 o   19.491   3.7296   4.3853   1.0116   4.7094   2.5928   4.1779   1.6589   19.745   6.0200   19.236   4.4046 0.5084705 7.459268 
1 1 1  -20   37   23 o   9.7967   2.9792   0.1449   0.7316  -0.0123   1.3087   0.3441   1.6589   9.0121   3.9125   10.581   4.4939 -1.569250 5.958375 
1 1 1  -20   37   24 o   14.982   3.9596   2.3162   1.1380   1.5636   2.8477   2.8170   1.8954   14.359   5.9812   15.605   5.1903 -1.245900 7.919262 
1 1 1  -20   37   25 o   18.661   3.8656   4.2164   1.0845   3.3147   1.9876   5.2992   2.3869   16.634   5.3064   20.688   5.6227 -4.053719 7.731297 
1 1 1  -20   37   26 o   20.373   3.7637   5.1670   1.1004   4.6449   2.1750   5.7016   2.2272   19.236   5.4214   21.510   5.2222 -2.273714 7.527434 
1 1 1  -20   37   27 o   17.744   4.1446   3.9574   1.2395   2.8969   2.4914   5.0074   2.4668   15.721   5.8823   19.766   5.8404 -4.045210 8.289251 
1 1 1  -20   37   28 o   12.969   3.7859   1.3969   1.0820   0.7158   1.8309   2.3808   2.6450   11.207   4.7384   14.731   5.9058 -3.524182 7.571703 
1 1 1  -20   37   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   38    1 o   25.644   5.6344   7.6258   2.2484   7.1332   4.2332   8.1838   4.7954   24.876   7.7142   26.411   8.2145 -1.535593 11.26885 
1 1 1  -20   38    2 o   26.217   4.7620   7.7033   1.7599   9.6215   3.9997   6.1962   3.1427   28.997   6.9722   23.438   6.4880 5.558805 9.524005 
1 1 1  -20   38    3 o   21.418   4.7445   4.9073   1.7252   2.2948   3.7171   7.1700   3.2195   17.629   7.0261   25.207   6.3777 -7.577824 9.488976 
1 1 1  -20   38    4 o   57.682   3.2079   35.093   2.5726   38.821   4.8753   30.929   5.4467   61.244   3.9802   54.121   5.0319 7.123196 6.415790 
1 1 1  -20   38    5 o   25.553   5.0740   7.4473   1.8457   7.5571   2.9983   7.2714   4.8015   26.039   5.8939   25.068   8.2610 0.9704494 10.14798 
1 1 1  -20   38    6 o   22.985   5.1686   5.1934   2.2174   10.113   4.3622   0.1075   4.5097   29.469   7.4045   16.501   7.2132 12.96878 10.33719 
1 1 1  -20   38    7 o   22.779   5.3327   5.3792   2.1642   9.1515   4.4974   1.8801   4.1718   27.853   7.7785   17.706   7.2969 10.14662 10.66535 
1 1 1  -20   38    8 o   32.791   6.7331   12.233   4.2639   12.233   4.2639  ?   ?    32.791   6.7331  ?   ?       ?      ? 
1 1 1  -20   38    9 o   53.662   2.7507   29.338   2.9522   29.338   2.9522  ?   ?    53.662   2.7507  ?   ?       ?      ? 
1 1 1  -20   38   10 o   19.270   5.7964   4.1257   2.4146   4.1257   2.4146  ?   ?    19.270   5.7964  ?   ?       ?      ? 
1 1 1  -20   38   11 o   15.105   4.9712   2.3839   1.7388   2.3839   1.7388  ?   ?    15.105   4.9712  ?   ?       ?      ? 
1 1 1  -20   38   12 o   30.457   3.2226   9.5478   1.9630   9.5478   1.9630  ?   ?    30.457   3.2226  ?   ?       ?      ? 
1 1 1  -20   38   13 o   17.514   5.7794   3.3147   2.3501   3.3147   2.3501  ?   ?    17.514   5.7794  ?   ?       ?      ? 
1 1 1  -20   38   14 o   15.468   5.3763   2.4484   2.0398   2.4484   2.0398  ?   ?    15.468   5.3763  ?   ?       ?      ? 
1 1 1  -20   38   15 o   6.2162   3.0634  -2.8938   1.3732  -2.8938   1.3732  ?   ?    6.2162   3.0634  ?   ?       ?      ? 
1 1 1  -20   38   16 o   44.801   3.3291   20.834   2.9829   20.834   2.9829  ?   ?    44.801   3.3291  ?   ?       ?      ? 
1 1 1  -20   38   17 o   22.851   5.6014   6.0242   2.5436   6.0242   2.5436  ?   ?    22.851   5.6014  ?   ?       ?      ? 
1 1 1  -20   38   18 o   22.121   4.1185   5.3606   1.7541   5.3606   1.7541  ?   ?    22.121   4.1185  ?   ?       ?      ? 
1 1 1  -20   38   19 o   38.960   3.4497   15.956   2.6880   15.956   2.6880  ?   ?    38.960   3.4497  ?   ?       ?      ? 
1 1 1  -20   38   20 o   13.642   5.1653   1.7449   1.9354   1.7449   1.9354  ?   ?    13.642   5.1653  ?   ?       ?      ? 
1 1 1  -20   38   21 o   14.419   2.8414   2.0860   0.7571  -0.6482   1.9415   3.8339   1.2411   10.027   4.5342   18.810   3.4258 -8.782780 5.682884 
1 1 1  -20   38   22 o   11.050   3.2610   0.5458   0.8475   0.0952   1.9446   0.8940   1.5022   10.923   4.7560   11.177   4.4628 -0.2543831 6.522004 
1 1 1  -20   38   23 o   15.689   3.7020   2.3604   1.0622   5.2593   2.4576   0.1536   1.8708   20.640   5.7454   10.738   4.6701 9.902300 7.403985 
1 1 1  -20   38   24 o   13.096   3.5638   1.5856   0.9371   2.2794   1.9999   0.9738   1.7633   14.468   5.2936   11.724   4.7730 2.744245 7.127629 
1 1 1  -20   38   25 o   9.0080   2.8654  -0.3973   0.7642  -0.6636   1.4377  -0.0952   1.6312   8.3530   3.8174   9.6629   4.2743 -1.309976 5.730766 
1 1 1  -20   38   26 o   14.783   3.9840   2.3609   1.1744   1.7633   2.4545   2.9092   2.2518   13.896   5.6400   15.670   5.6284 -1.773643 7.968007 
1 1 1  -20   38   27 o   17.231   3.6503   3.1605   1.1734   7.1823   2.5651  -0.2304   2.1627   23.799   5.4961   10.663   4.8055 13.13578 7.300645 
1 1 1  -20   38   28 o   19.525   3.9441   5.0293   1.2049   6.3683   2.2487   3.4836   2.5958   22.653   5.0882   16.396   6.0279 6.256378 7.888272 
1 1 1  -20   39    1 o   42.028   4.0551   19.222   2.3771   21.482   4.5926   16.798   4.9275   44.931   5.1108   39.125   6.2971 5.806213 8.110121 
1 1 1  -20   39    2 o   17.681   4.5178   1.0768   1.7710   6.8444   3.8523  -3.8308   3.2778   24.292   7.3244   11.070   5.2910 13.22216 9.035527 
1 1 1  -20   39    3 o   16.314   4.7372   1.5592   1.7271   2.0183   3.8861   1.1919   3.1089   17.404   7.0856   15.224   6.2896 2.180058 9.474447 
1 1 1  -20   39    4 o   20.591   5.2612   4.3307   2.0108   5.5357   3.6864   2.8846   4.4237   22.132   7.2384   19.049   7.6373 3.082478 10.52249 
1 1 1  -20   39    5 o   35.874   4.7598   14.667   2.3415   17.990   4.7124   11.385   4.6541   40.724   5.7858   31.024   7.5595 9.700077 9.519522 
1 1 1  -20   39    6 o   18.960   5.0629   3.3923   1.7472   2.9399   2.7986   4.1441   4.6510   17.282   6.2680   20.637   7.9526 -3.355701 10.12583 
1 1 1  -20   39    7 o   13.346   4.4020  -2.9315   2.0462  -1.9200   3.6864  -4.1933   4.5988   13.219   6.0711   13.473   6.3760 -0.2541609 8.804026 
1 1 1  -20   39    8 o   8.3898   4.0047  -2.2487   1.8616  -2.2487   1.8616  ?   ?    8.3898   4.0047  ?   ?       ?      ? 
1 1 1  -20   39    9 o   28.845   3.0459   8.5371   1.7572   8.5371   1.7572  ?   ?    28.845   3.0459  ?   ?       ?      ? 
1 1 1  -20   39   10 o   17.211   5.0590   3.2502   1.8555   3.2502   1.8555  ?   ?    17.211   5.0590  ?   ?       ?      ? 
1 1 1  -20   39   11 o   18.944   5.3305   4.0090   2.1043   4.0090   2.1043  ?   ?    18.944   5.3305  ?   ?       ?      ? 
1 1 1  -20   39   12 o   13.861   5.6517   1.1459   2.4760   1.1459   2.4760  ?   ?    13.861   5.6517  ?   ?       ?      ? 
1 1 1  -20   39   13 o   8.4539   3.8414  -0.7219   1.4162  -0.7219   1.4162  ?   ?    8.4539   3.8414  ?   ?       ?      ? 
1 1 1  -20   39   14 o   27.153   3.5468   7.6861   1.9261   7.6861   1.9261  ?   ?    27.153   3.5468  ?   ?       ?      ? 
1 1 1  -20   39   15 o   20.387   5.6677   4.7862   2.3931   4.7862   2.3931  ?   ?    20.387   5.6677  ?   ?       ?      ? 
1 1 1  -20   39   16 o   17.039   5.9630   3.1549   2.5129   3.1549   2.5129  ?   ?    17.039   5.9630  ?   ?       ?      ? 
1 1 1  -20   39   17 o   27.834   3.6477   8.1746   2.0306   8.1746   2.0306  ?   ?    27.834   3.6477  ?   ?       ?      ? 
1 1 1  -20   39   18 o   26.936   4.9091   8.1961   2.5467   8.1961   2.5467  ?   ?    26.936   4.9091  ?   ?       ?      ? 
1 1 1  -20   39   19 o   6.1911   3.0581  -2.9399   1.3885  -2.9399   1.3885  ?   ?    6.1911   3.0581  ?   ?       ?      ? 
1 1 1  -20   39   20 o   15.276   5.8559   2.2886   2.5129   2.2886   2.5129  ?   ?    15.276   5.8559  ?   ?       ?      ? 
1 1 1  -20   39   21 o   12.052   5.1012   0.6328   2.1258   0.6328   2.1258  ?   ?    12.052   5.1012  ?   ?       ?      ? 
1 1 1  -20   39   22 f   15.738   2.8148   2.6467   0.8085  -0.3871   1.9599   4.7770   1.3763   10.260   4.6014   21.215   3.2435 -10.95539 5.629664 
1 1 1  -20   39   23 o   12.230   3.4461   1.2196   0.8742   1.6620   2.0398   0.8878   1.5299   13.357   5.2418   11.104   4.4749 2.252499 6.892118 
1 1 1  -20   39   24 o   11.518   3.4113   0.5373   0.9572   1.8954   2.0982  -0.6021   1.7603   13.666   5.3258   9.3693   4.2641 4.296697 6.822530 
1 1 1  -20   39   25 o   10.693   3.3865  -0.6387   1.0852   1.0322   2.3071  -2.1228   2.0490   12.659   5.3340   8.7267   4.1740 3.932090 6.773052 
1 1 1  -20   39   26 o   22.356   3.5326   6.1016   1.0829   5.7539   2.0060   6.5096   2.3531   21.864   4.7215   22.848   5.2558 -0.9836044 7.065113 
1 1 1  -20   39   27 o   14.478   3.6627   2.1885   1.0717   3.9322   2.0275   0.2335   2.2733   17.573   5.3167   11.384   5.0392 6.189443 7.325364 
1 1 1  -20   39   28 o   15.567   4.0740   3.0719   1.1304   2.4668   1.8463   4.0274   2.9153   14.212   5.0973   16.921   6.3568 -2.709569 8.148078 
1 1 1  -20   40    1 o   22.057   4.5297   5.5572   1.5883   7.2315   2.5344   2.7464   4.2547   25.585   5.1337   18.528   7.4643 7.057438 9.059325 
1 1 1  -20   40    2 o   17.811   4.8102   2.4968   1.7846   4.9213   3.6557   0.1843   3.4867   20.973   7.2062   14.650   6.3736 6.322963 9.620390 
1 1 1  -20   40    3 o   26.398   4.5626   8.0374   1.9167   3.1979   3.9782   12.537   3.6987   18.772   7.3298   34.024   5.4353 -15.25258 9.125200 
1 1 1  -20   40    4 o   19.254   4.9466   2.3720   2.1195   7.0871   3.9137  -3.1979   4.6234   24.448   7.3847   14.059   6.5833 10.38949 9.893145 
1 1 1  -20   40    5 o   25.426   5.4145   7.7535   2.1135   8.5524   4.2363   6.9581   4.2179   26.671   7.5821   24.180   7.7318 2.490894 10.82906 
1 1 1  -20   40    6 o   27.332   5.4235   8.8040   2.1329   6.9827   3.6710   11.330   5.0903   24.346   7.1030   30.318   8.1980 -5.972443 10.84706 
1 1 1  -20   40    7 o   18.534   4.5280   2.1898   1.7908  -2.7587   3.5420   7.2499   3.6219   12.268   5.7477   24.800   6.9981 -12.53244 9.055905 
1 1 1  -20   40    8 o   12.156   4.8679   0.9277   1.7940   0.9277   1.7940  ?   ?    12.156   4.8679  ?   ?       ?      ? 
1 1 1  -20   40    9 o   22.618   4.4295   5.5757   1.9323   5.5757   1.9323  ?   ?    22.618   4.4295  ?   ?       ?      ? 
1 1 1  -20   40   10 o   18.705   6.0956   3.9014   2.6143   3.9014   2.6143  ?   ?    18.705   6.0956  ?   ?       ?      ? 
1 1 1  -20   40   11 o   16.466   5.3028   2.9522   1.9814   2.9522   1.9814  ?   ?    16.466   5.3028  ?   ?       ?      ? 
1 1 1  -20   40   12 o   32.830   3.0505   11.118   2.0029   11.118   2.0029  ?   ?    32.830   3.0505  ?   ?       ?      ? 
1 1 1  -20   40   13 o   14.666   5.0193   2.2364   1.7725   2.2364   1.7725  ?   ?    14.666   5.0193  ?   ?       ?      ? 
1 1 1  -20   40   14 o   18.930   5.4239   4.1011   2.1596   4.1011   2.1596  ?   ?    18.930   5.4239  ?   ?       ?      ? 
1 1 1  -20   40   15 o   34.155   3.3819   12.202   2.3101   12.202   2.3101  ?   ?    34.155   3.3819  ?   ?       ?      ? 
1 1 1  -20   40   16 o   39.407   2.7207   16.020   2.1443   16.020   2.1443  ?   ?    39.407   2.7207  ?   ?       ?      ? 
1 1 1  -20   40   17 o   22.899   5.6867   6.2147   2.5958   6.2147   2.5958  ?   ?    22.899   5.6867  ?   ?       ?      ? 
1 1 1  -20   40   18 o   11.042   4.7355   0.2796   1.8739   0.2796   1.8739  ?   ?    11.042   4.7355  ?   ?       ?      ? 
1 1 1  -20   40   19 o   31.432   4.5104   10.835   2.8355   10.835   2.8355  ?   ?    31.432   4.5104  ?   ?       ?      ? 
1 1 1  -20   40   20 o   13.643   5.0116   1.8954   1.7940   1.8954   1.7940  ?   ?    13.643   5.0116  ?   ?       ?      ? 
1 1 1  -20   40   21 o   8.4114   4.0351  -2.2733   1.9507  -2.2733   1.9507  ?   ?    8.4114   4.0351  ?   ?       ?      ? 
1 1 1  -20   40   22 o   16.902   5.4096   3.4468   2.0644   3.4468   2.0644  ?   ?    16.902   5.4096  ?   ?       ?      ? 
1 1 1  -20   40   23 o   9.3871   2.8819   0.1044   0.7102  -0.0246   1.4746   0.2243   1.3701   9.3377   4.1030   9.4365   4.0481 -0.9877396E-01 5.763787 
1 1 1  -20   40   24 o   15.730   3.9205   2.6349   1.0421   5.0934   2.7771   1.1581   1.6681   19.662   6.2724   11.797   4.7052 7.865114 7.841032 
1 1 1  -20   40   25 o   9.7508   3.1052  -0.3577   0.8805   0.4086   2.0152  -0.9523   1.5636   11.146   4.8472   8.3557   3.8825 2.790104 6.210437 
1 1 1  -20   40   26 o   14.522   3.7545   2.3646   1.0644   3.4376   1.9968   1.1397   2.2794   16.498   5.3244   12.546   5.2949 3.951874 7.508984 
1 1 1  -20   40   27 o   16.956   4.2538   3.9256   1.2750   4.2977   2.7617   3.6065   2.3685   17.484   6.2379   16.428   5.7852 1.056276 8.507661 
1 1 1  -20   41    1 f   19.709   5.4656   3.6220   2.1446   2.4822   3.6403   5.2562   5.2193   17.411   6.9487   22.007   8.4384 -4.596048 10.93120 
1 1 1  -20   41    2 o   12.803   4.1439  -1.4574   1.5690   0.1137   2.3409  -4.6510   4.7585   12.189   5.2613   13.416   6.4035 -1.226713 8.287755 
1 1 1  -20   41    3 o   39.641   3.1712   16.957   1.7236   20.963   3.3853   12.801   3.5113   44.830   3.7758   34.452   5.0960 10.37813 6.342336 
1 1 1  -20   41    4 o   25.343   5.4776   7.8292   2.1612   8.5463   3.9659   6.9704   4.7493   26.675   7.2467   24.011   8.2159 2.663559 10.95516 
1 1 1  -20   41    5 o   27.916   5.5674   9.6283   2.2899   9.9840   4.1810   9.1976   5.0627   28.823   7.2532   27.010   8.4483 1.813292 11.13476 
1 1 1  -20   41    6 o   36.557   4.3514   15.093   2.1717   15.117   4.0212   15.065   4.7217   37.214   5.4028   35.899   6.8226 1.315273 8.702796 
1 1 1  -20   41    7 o   23.554   4.5774   6.5008   1.5706   6.0457   3.0259   6.9919   3.2655   22.743   6.3897   24.366   6.5562 -1.622629 9.154866 
1 1 1  -20   41    8 o   14.692   5.1902   2.1627   1.9077   2.1627   1.9077  ?   ?    14.692   5.1902  ?   ?       ?      ? 
1 1 1  -20   41    9 o   23.418   5.1505   6.1655   2.3470   6.1655   2.3470  ?   ?    23.418   5.1505  ?   ?       ?      ? 
1 1 1  -20   41   10 o   25.538   5.3124   7.3636   2.6235   7.3636   2.6235  ?   ?    25.538   5.3124  ?   ?       ?      ? 
1 1 1  -20   41   11 o   16.924   5.1646   3.1949   1.9077   3.1949   1.9077  ?   ?    16.924   5.1646  ?   ?       ?      ? 
1 1 1  -20   41   12 o   20.091   4.7926   4.5404   1.9016   4.5404   1.9016  ?   ?    20.091   4.7926  ?   ?       ?      ? 
1 1 1  -20   41   13 o   14.024   5.5824   1.5360   2.3439   1.5360   2.3439  ?   ?    14.024   5.5824  ?   ?       ?      ? 
1 1 1  -20   41   14 o   19.459   4.4244   4.2394   1.6835   4.2394   1.6835  ?   ?    19.459   4.4244  ?   ?       ?      ? 
1 1 1  -20   41   15 o   16.384   5.0256   3.0413   1.8033   3.0413   1.8033  ?   ?    16.384   5.0256  ?   ?       ?      ? 
1 1 1  -20   41   16 o   10.716   4.7794  -0.3871   2.0890  -0.3871   2.0890  ?   ?    10.716   4.7794  ?   ?       ?      ? 
1 1 1  -20   41   17 o   9.5998   4.2051  -0.1044   1.5391  -0.1044   1.5391  ?   ?    9.5998   4.2051  ?   ?       ?      ? 
1 1 1  -20   41   18 o   19.670   6.1735   4.7186   2.7003   4.7186   2.7003  ?   ?    19.670   6.1735  ?   ?       ?      ? 
1 1 1  -20   41   19 o   7.3737   3.5460  -1.9814   1.5299  -1.9814   1.5299  ?   ?    7.3737   3.5460  ?   ?       ?      ? 
1 1 1  -20   41   20 f   14.809   5.6141   2.3132   2.2886   2.3132   2.2886  ?   ?    14.809   5.6141  ?   ?       ?      ? 
1 1 1  -20   41   21 o   6.6679   3.2558  -2.3931   1.4316  -2.3931   1.4316  ?   ?    6.6679   3.2558  ?   ?       ?      ? 
1 1 1  -20   41   22 o   19.382   5.2957   4.6756   2.1105   4.6756   2.1105  ?   ?    19.382   5.2957  ?   ?       ?      ? 
1 1 1  -20   41   23 o   8.8028   4.0750  -0.9800   1.7019  -0.9800   1.7019  ?   ?    8.8028   4.0750  ?   ?       ?      ? 
1 1 1  -20   41   24 o   13.508   3.4465   1.9942   0.8659   1.2872   2.0675   2.5037   1.4899   12.502   5.1419   14.514   4.5907 -2.012159 6.893039 
1 1 1  -20   41   25 o   15.940   4.0288   3.1201   1.1220   2.2886   1.9354   4.2670   2.6696   14.086   5.2015   17.793   6.1537 -3.706555 8.057552 
1 1 1  -20   41   26 o   9.8837   4.5014  -0.4454   1.9692  -0.4454   1.9692  ?   ?    9.8837   4.5014  ?   ?       ?      ? 
1 1 1  -20   42    1 o   22.093   5.3630   5.6476   2.1277   7.4250   3.8246   3.4191   4.7954   24.709   7.2633   19.478   7.8924 5.231092 10.72591 
1 1 1  -20   42    2 o   18.536   5.1081   2.2127   2.1596   6.3130   4.3346  -1.8586   4.3039   22.859   7.8476   14.214   6.5412 8.645684 10.21626 
1 1 1  -20   42    3 o   48.718   3.1026   25.182   2.1307   28.127   4.5281   22.564   4.0243   51.387   4.4059   46.049   4.3696 5.338684 6.205282 
1 1 1  -20   42    4 o   19.189   5.1984   3.4047   2.0830   5.2623   3.6649   0.9585   4.8261   21.212   7.2173   17.167   7.4837 4.044138 10.39686 
1 1 1  -20   42    5 o   28.483   5.3078   10.133   2.2379   12.571   4.2516   7.4250   4.7247   32.605   6.7481   24.362   8.1946 8.243792 10.61552 
1 1 1  -20   42    6 o   31.448   4.3236   11.878   1.9146   5.0688   3.7540   18.967   3.9076   20.884   7.2902   42.011   4.6507 -21.12624 8.647298 
1 1 1  -20   42    7 f   34.390   3.3096   12.282   2.2764   12.282   2.2764  ?   ?    34.390   3.3096  ?   ?       ?      ? 
1 1 1  -20   42    8 o   14.207   5.1124   1.9845   1.8586   1.9845   1.8586  ?   ?    14.207   5.1124  ?   ?       ?      ? 
1 1 1  -20   42    9 o   16.408   5.7060   2.8846   2.2979   2.8846   2.2979  ?   ?    16.408   5.7060  ?   ?       ?      ? 
1 1 1  -20   42   10 o   20.449   5.5834   4.8507   2.3470   4.8507   2.3470  ?   ?    20.449   5.5834  ?   ?       ?      ? 
1 1 1  -20   42   11 o   27.038   3.4426   7.6646   1.8616   7.6646   1.8616  ?   ?    27.038   3.4426  ?   ?       ?      ? 
1 1 1  -20   42   12 o   19.945   5.5862   4.6602   2.3163   4.6602   2.3163  ?   ?    19.945   5.5862  ?   ?       ?      ? 
1 1 1  -20   42   13 o   7.1986   3.5508  -3.7847   1.8555  -3.7847   1.8555  ?   ?    7.1986   3.5508  ?   ?       ?      ? 
1 1 1  -20   42   14 o   24.706   4.0287   6.5679   1.9907   6.5679   1.9907  ?   ?    24.706   4.0287  ?   ?       ?      ? 
1 1 1  -20   42   15 o   20.534   6.0044   5.1118   2.6204   5.1118   2.6204  ?   ?    20.534   6.0044  ?   ?       ?      ? 
1 1 1  -20   42   16 o   11.371   4.4058   1.0476   1.4316   1.0476   1.4316  ?   ?    11.371   4.4058  ?   ?       ?      ? 
1 1 1  -20   42   17 o   12.607   5.5560   0.1413   2.7218   0.1413   2.7218  ?   ?    12.607   5.5560  ?   ?       ?      ? 
1 1 1  -20   42   18 o   5.4454   2.7625  -5.2470   1.5329  -5.2470   1.5329  ?   ?    5.4454   2.7625  ?   ?       ?      ? 
1 1 1  -20   42   19 o   6.5493   3.3032  -6.0242   2.0306  -6.0242   2.0306  ?   ?    6.5493   3.3032  ?   ?       ?      ? 
1 1 1  -20   42   20 o   24.329   3.7123   6.4481   1.8063   6.4481   1.8063  ?   ?    24.329   3.7123  ?   ?       ?      ? 
1 1 1  -20   42   21 o   16.639   6.2161   3.4529   2.7802   3.4529   2.7802  ?   ?    16.639   6.2161  ?   ?       ?      ? 
1 1 1  -20   42   22 o   14.034   5.8112   1.6927   2.6634   1.6927   2.6634  ?   ?    14.034   5.8112  ?   ?       ?      ? 
1 1 1  -20   42   23 o   13.883   5.1700   2.1719   1.9200   2.1719   1.9200  ?   ?    13.883   5.1700  ?   ?       ?      ? 
1 1 1  -20   42   24 o   13.468   5.7784   1.3425   2.7924   1.3425   2.7924  ?   ?    13.468   5.7784  ?   ?       ?      ? 
1 1 1  -20   42   25 o   31.071   4.6963   11.551   2.9184   11.551   2.9184  ?   ?    31.071   4.6963  ?   ?       ?      ? 
1 1 1  -20   43    1 o   20.527   5.2052   4.0156   2.2428   7.9903   4.0827  -0.8294   4.9766   25.234   7.5265   15.821   7.1921 9.412966 10.41033 
1 1 1  -20   43    2 f   18.879   5.3503   2.4497   2.2591  -1.1090   3.9813   7.1178   5.2224   14.098   6.4153   23.660   8.5643 -9.561767 10.70059 
1 1 1  -20   43    3 o   13.837   4.3631  -0.8537   1.8082  -3.1488   3.9875   1.0506   3.3085   12.691   5.9808   14.984   6.3543 -2.293219 8.726220 
1 1 1  -20   43    4 o   49.418   3.8984   27.350   2.6933   30.069   5.2101   24.441   5.5757   52.453   4.9665   46.383   6.0105 6.069775 7.796885 
1 1 1  -20   43    5 o   18.885   4.8033   3.6481   1.7008   4.9551   2.6173   1.2227   4.8568   20.560   5.9973   17.209   7.5046 3.351643 9.606540 
1 1 1  -20   43    6 o   49.290   3.4294   25.822   2.3258   36.084   5.5511   18.423   4.0028   57.516   4.8257   41.063   4.8740 16.45343 6.858779 
1 1 1  -20   43    7 o   19.418   4.9451   4.2885   1.9261   4.2885   1.9261  ?   ?    19.418   4.9451  ?   ?       ?      ? 
1 1 1  -20   43    8 o   11.711   5.1729  -0.2028   2.3777  -0.2028   2.3777  ?   ?    11.711   5.1729  ?   ?       ?      ? 
1 1 1  -20   43    9 o   14.273   5.7215   1.5944   2.4822   1.5944   2.4822  ?   ?    14.273   5.7215  ?   ?       ?      ? 
1 1 1  -20   43   10 o   14.599   5.0295   2.2671   1.7818   2.2671   1.7818  ?   ?    14.599   5.0295  ?   ?       ?      ? 
1 1 1  -20   43   11 o   16.344   5.9154   2.8815   2.4914   2.8815   2.4914  ?   ?    16.344   5.9154  ?   ?       ?      ? 
1 1 1  -20   43   12 o   15.409   5.7622   2.4361   2.3900   2.4361   2.3900  ?   ?    15.409   5.7622  ?   ?       ?      ? 
1 1 1  -20   43   13 o   17.178   5.4040   3.4253   2.0675   3.4253   2.0675  ?   ?    17.178   5.4040  ?   ?       ?      ? 
1 1 1  -20   43   14 o   24.041   5.3974   6.7707   2.5313   6.7707   2.5313  ?   ?    24.041   5.3974  ?   ?       ?      ? 
1 1 1  -20   43   15 o   7.6672   3.6445  -1.6374   1.5176  -1.6374   1.5176  ?   ?    7.6672   3.6445  ?   ?       ?      ? 
1 1 1  -20   43   16 o   27.369   4.9521   8.6815   2.6112   8.6815   2.6112  ?   ?    27.369   4.9521  ?   ?       ?      ? 
1 1 1  -20   43   17 o   17.102   5.3749   3.5082   2.0459   3.5082   2.0459  ?   ?    17.102   5.3749  ?   ?       ?      ? 
1 1 1  -20   43   18 o   19.153   6.4911   4.7401   2.9645   4.7401   2.9645  ?   ?    19.153   6.4911  ?   ?       ?      ? 
1 1 1  -20   43   19 o   14.548   5.3111   2.3839   2.0122   2.3839   2.0122  ?   ?    14.548   5.3111  ?   ?       ?      ? 
1 1 1  -20   43   20 f   29.519   4.1992   9.7997   2.4791   9.7997   2.4791  ?   ?    29.519   4.1992  ?   ?       ?      ? 
1 1 1  -20   43   21 o   14.884   6.0593   2.2333   2.8416   2.2333   2.8416  ?   ?    14.884   6.0593  ?   ?       ?      ? 
1 1 1  -20   43   22 o   11.728   4.8229   1.0537   1.8186   1.0537   1.8186  ?   ?    11.728   4.8229  ?   ?       ?      ? 
1 1 1  -20   43   23 o   8.7847   4.2026  -2.0152   2.0797  -2.0152   2.0797  ?   ?    8.7847   4.2026  ?   ?       ?      ? 
1 1 1  -20   43   24 o   10.573   4.9559  -1.1919   2.6450  -1.1919   2.6450  ?   ?    10.573   4.9559  ?   ?       ?      ? 
1 1 1  -20   44    1 o   24.117   5.0500   6.8119   1.7713   4.0182   2.8293   11.489   4.7370   18.596   6.3414   29.637   7.8611 -11.04108 10.10001 
1 1 1  -20   44    2 o   16.245   5.1023  -0.5894   2.3091  -4.2854   3.9291   4.6787   5.6003   11.814   5.6819   20.676   8.4764 -8.861094 10.20455 
1 1 1  -20   44    3 o   30.461   5.4002   11.994   2.3286   11.053   4.9091   12.844   4.4298   28.768   8.1568   32.155   7.0793 -3.387545 10.80046 
1 1 1  -20   44    4 o   21.851   5.5680   5.9508   2.2264   4.4237   4.2916   7.5971   4.6264   19.740   7.6324   23.963   8.1090 -4.223282 11.13593 
1 1 1  -20   44    5 o   22.266   5.5368   6.1192   2.1065   6.4942   3.1826   5.3852   6.2300   22.981   6.5843   21.551   8.9035 1.430202 11.07362 
1 1 1  -20   44    6 o   24.159   4.8833   7.4155   1.8156   5.2562   4.7555   8.7490   2.9368   20.865   8.0412   27.453   5.5430 -6.587284 9.766606 
1 1 1  -20   44    7 o   18.375   4.8575   3.8615   1.8125   3.8615   1.8125  ?   ?    18.375   4.8575  ?   ?       ?      ? 
1 1 1  -20   44    8 o   12.191   5.1379   0.6359   2.1412   0.6359   2.1412  ?   ?    12.191   5.1379  ?   ?       ?      ? 
1 1 1  -20   44    9 o   31.910   4.0915   10.989   2.6112   10.989   2.6112  ?   ?    31.910   4.0915  ?   ?       ?      ? 
1 1 1  -20   44   10 o   14.314   5.3001   2.0613   2.0122   2.0613   2.0122  ?   ?    14.314   5.3001  ?   ?       ?      ? 
1 1 1  -20   44   11 o   13.763   5.8105   1.0076   2.7464   1.0076   2.7464  ?   ?    13.763   5.8105  ?   ?       ?      ? 
1 1 1  -20   44   12 o   31.465   3.5343   10.491   2.2241   10.491   2.2241  ?   ?    31.465   3.5343  ?   ?       ?      ? 
1 1 1  -20   44   13 o   11.115   5.0425  -0.6973   2.4207  -0.6973   2.4207  ?   ?    11.115   5.0425  ?   ?       ?      ? 
1 1 1  -20   44   14 o   19.825   5.0144   4.6356   1.9907   4.6356   1.9907  ?   ?    19.825   5.0144  ?   ?       ?      ? 
1 1 1  -20   44   15 o   12.637   5.5815   0.2120   2.7679   0.2120   2.7679  ?   ?    12.637   5.5815  ?   ?       ?      ? 
1 1 1  -20   44   16 o   16.647   5.7483   3.3147   2.3286   3.3147   2.3286  ?   ?    16.647   5.7483  ?   ?       ?      ? 
1 1 1  -20   44   17 o   34.372   4.2274   13.179   2.9061   13.179   2.9061  ?   ?    34.372   4.2274  ?   ?       ?      ? 
1 1 1  -20   44   18 o   10.001   4.3792   0.0860   1.6681   0.0860   1.6681  ?   ?    10.001   4.3792  ?   ?       ?      ? 
1 1 1  -20   44   19 f   16.191   6.0348   3.1365   2.6173   3.1365   2.6173  ?   ?    16.191   6.0348  ?   ?       ?      ? 
1 1 1  -20   44   20 f   11.979   5.0670   0.8755   2.0951   0.8755   2.0951  ?   ?    11.979   5.0670  ?   ?       ?      ? 
1 1 1  -20   44   21 o   11.004   4.7091   0.5622   1.8463   0.5622   1.8463  ?   ?    11.004   4.7091  ?   ?       ?      ? 
1 1 1  -20   44   22 o   20.294   5.5862   5.3668   2.3378   5.3668   2.3378  ?   ?    20.294   5.5862  ?   ?       ?      ? 
1 1 1  -20   44   23 o   8.7193   3.8529  -0.0430   1.3210  -0.0430   1.3210  ?   ?    8.7193   3.8529  ?   ?       ?      ? 
1 1 1  -20   45    1 o   17.417   5.4394   1.5974   2.5872   1.0045   4.6848   2.3286   5.7784   16.385   7.2463   18.449   8.1143 -2.063826 10.87885 
1 1 1  -20   45    2 o   18.443   5.3416   3.4221   2.1363   3.2532   3.5174   3.6833   5.4405   17.566   6.8854   19.319   8.1682 -1.753057 10.68312 
1 1 1  -20   45    3 f   12.482   4.1563  -2.7039   1.9101  -4.3315   4.2516  -1.3763   3.4683   12.252   5.8969   12.712   5.8588 -0.4598322 8.312569 
1 1 1  -20   45    4 o   17.164   5.3483   1.3069   2.5711   2.6173   4.7892  -0.2120   5.5511   17.870   7.6139   16.458   7.5130 1.412037 10.69656 
1 1 1  -20   45    5 o   14.513   4.7607  -2.3012   2.3726  -5.5204   4.5066   1.2780   5.0104   12.098   5.8797   16.928   7.4892 -4.830177 9.521461 
1 1 1  -20   45    6 o   9.3065   4.4418  -2.4238   2.2886  -2.4238   2.2886  ?   ?    9.3065   4.4418  ?   ?       ?      ? 
1 1 1  -20   45    7 o   15.228   5.0018   2.5835   1.7603   2.5835   1.7603  ?   ?    15.228   5.0018  ?   ?       ?      ? 
1 1 1  -20   45    8 o   12.262   5.2891   0.3717   2.3624   0.3717   2.3624  ?   ?    12.262   5.2891  ?   ?       ?      ? 
1 1 1  -20   45    9 o   23.905   5.0867   6.6017   2.3593   6.6017   2.3593  ?   ?    23.905   5.0867  ?   ?       ?      ? 
1 1 1  -20   45   10 o   23.289   5.4138   6.4082   2.4760   6.4082   2.4760  ?   ?    23.289   5.4138  ?   ?       ?      ? 
1 1 1  -20   45   11 o   21.470   5.9551   5.6801   2.6450   5.6801   2.6450  ?   ?    21.470   5.9551  ?   ?       ?      ? 
1 1 1  -20   45   12 o   16.501   5.3288   3.2041   1.9999   3.2041   1.9999  ?   ?    16.501   5.3288  ?   ?       ?      ? 
1 1 1  -20   45   13 o   13.753   5.8591   1.1121   2.8355   1.1121   2.8355  ?   ?    13.753   5.8591  ?   ?       ?      ? 
1 1 1  -20   45   14 o   16.506   5.1907   3.2410   1.9077   3.2410   1.9077  ?   ?    16.506   5.1907  ?   ?       ?      ? 
1 1 1  -20   45   15 o   30.433   4.8554   10.651   2.9553   10.651   2.9553  ?   ?    30.433   4.8554  ?   ?       ?      ? 
1 1 1  -20   45   16 o   17.100   5.5347   3.6434   2.1565   3.6434   2.1565  ?   ?    17.100   5.5347  ?   ?       ?      ? 
1 1 1  -20   45   17 o   22.575   6.0864   6.6601   2.8109   6.6601   2.8109  ?   ?    22.575   6.0864  ?   ?       ?      ? 
1 1 1  -20   45   18 o   18.675   5.9796   4.5097   2.5221   4.5097   2.5221  ?   ?    18.675   5.9796  ?   ?       ?      ? 
1 1 1  -20   45   19 o   16.699   4.9601   3.4345   1.7756   3.4345   1.7756  ?   ?    16.699   4.9601  ?   ?       ?      ? 
1 1 1  -20   45   20 o   9.4998   4.5304  -1.9999   2.3685  -1.9999   2.3685  ?   ?    9.4998   4.5304  ?   ?       ?      ? 
1 1 1  -20   45   21 o   14.418   5.7949   2.3009   2.5559   2.3009   2.5559  ?   ?    14.418   5.7949  ?   ?       ?      ? 
1 1 1  -20   46    1 o   22.290   5.5766   6.5464   2.2497   4.7831   4.5681   8.2575   4.4329   19.959   7.8408   24.621   7.9318 -4.662748 11.15310 
1 1 1  -20   46    2 o   21.005   5.8433   5.5266   2.5149   5.5019   4.3592   5.5603   5.9443   20.817   7.7824   21.194   8.7183 -0.3774624 11.68650 
1 1 1  -20   46    3 o   18.899   4.7504   3.8442   1.7711   6.7000   3.4437   0.8202   3.6465   22.898   6.9293   14.900   6.5001 7.997695 9.500838 
1 1 1  -20   46    4 o   17.022   5.0782   0.2686   2.4510   5.4804   4.4421  -6.1471   5.4682   20.763   7.8361   13.281   6.4613 7.482753 10.15640 
1 1 1  -20   46    5 o   23.249   5.9468   7.4595   2.6166   9.4679   4.9091   5.1671   5.6033   25.870   8.3482   20.627   8.4713 5.243782 11.89350 
1 1 1  -20   46    6 o   7.9156   3.7729  -1.7940   1.6374  -1.7940   1.6374  ?   ?    7.9156   3.7729  ?   ?       ?      ? 
1 1 1  -20   46    7 o   13.517   4.2885   2.0152   1.2995   2.0152   1.2995  ?   ?    13.517   4.2885  ?   ?       ?      ? 
1 1 1  -20   46    8 o   7.7126   3.7889  -3.5604   2.0060  -3.5604   2.0060  ?   ?    7.7126   3.7889  ?   ?       ?      ? 
1 1 1  -20   46    9 o   18.125   5.5019   3.9659   2.1688   3.9659   2.1688  ?   ?    18.125   5.5019  ?   ?       ?      ? 
1 1 1  -20   46   10 o   23.705   5.3549   6.7461   2.4791   6.7461   2.4791  ?   ?    23.705   5.3549  ?   ?       ?      ? 
1 1 1  -20   46   11 o   14.779   5.4871   2.3593   2.1596   2.3593   2.1596  ?   ?    14.779   5.4871  ?   ?       ?      ? 
1 1 1  -20   46   12 o   29.544   5.2975   10.396   3.0167   10.396   3.0167  ?   ?    29.544   5.2975  ?   ?       ?      ? 
1 1 1  -20   46   13 o   14.623   5.5005   2.3163   2.1842   2.3163   2.1842  ?   ?    14.623   5.5005  ?   ?       ?      ? 
1 1 1  -20   46   14 o   12.837   5.4028   1.1274   2.3624   1.1274   2.3624  ?   ?    12.837   5.4028  ?   ?       ?      ? 
1 1 1  -20   46   15 o   10.282   4.3049   0.5437   1.4868   0.5437   1.4868  ?   ?    10.282   4.3049  ?   ?       ?      ? 
1 1 1  -20   46   16 o   12.790   5.4411   0.9800   2.4392   0.9800   2.4392  ?   ?    12.790   5.4411  ?   ?       ?      ? 
1 1 1  -20   46   17 o   16.605   5.7776   3.4990   2.3562   3.4990   2.3562  ?   ?    16.605   5.7776  ?   ?       ?      ? 
1 1 1  -20   46   18 o   11.841   5.2372   0.3379   2.4484   0.3379   2.4484  ?   ?    11.841   5.2372  ?   ?       ?      ? 
1 1 1  -20   46   19 o   20.073   6.0682   5.4620   2.6419   5.4620   2.6419  ?   ?    20.073   6.0682  ?   ?       ?      ? 
1 1 1  -20   46   20 o   17.237   5.2543   3.8339   1.9753   3.8339   1.9753  ?   ?    17.237   5.2543  ?   ?       ?      ? 
1 1 1  -20   47    1 o   21.379   5.0882   5.4374   2.1765   0.1382   4.3530   10.737   4.3530   14.910   6.7632   27.848   7.6039 -12.93837 10.17647 
1 1 1  -20   47    2 o   35.967   5.6076   17.363   2.7147   12.534   4.5957   24.333   6.6324   30.224   7.6037   41.710   8.2440 -11.48624 11.21520 
1 1 1  -20   47    3 o   27.566   5.4275   9.9696   2.0320   7.3421   3.1764   14.635   5.6402   23.877   6.4848   31.256   8.7050 -7.378284 10.85491 
1 1 1  -20   47    4 o   29.647   6.2185   13.668   2.9123   16.248   5.5419   10.810   6.1379   33.675   8.2763   25.619   9.2835 8.055569 12.43707 
1 1 1  -20   47    5 o   50.946   5.1887   30.041   5.2869   30.041   5.2869  ?   ?    50.946   5.1887  ?   ?       ?      ? 
1 1 1  -20   47    6 o   10.190   4.2243   0.5315   1.4100   0.5315   1.4100  ?   ?    10.190   4.2243  ?   ?       ?      ? 
1 1 1  -20   47    7 o   17.527   6.1956   3.7540   2.7187   3.7540   2.7187  ?   ?    17.527   6.1956  ?   ?       ?      ? 
1 1 1  -20   47    8 o   9.3470   4.4003  -1.7572   2.1473  -1.7572   2.1473  ?   ?    9.3470   4.4003  ?   ?       ?      ? 
1 1 1  -20   47    9 o   26.273   3.9872   7.5786   2.0951   7.5786   2.0951  ?   ?    26.273   3.9872  ?   ?       ?      ? 
1 1 1  -20   47   10 o   13.564   5.7277   1.2380   2.6696   1.2380   2.6696  ?   ?    13.564   5.7277  ?   ?       ?      ? 
1 1 1  -20   47   11 o   16.560   5.6833   3.3608   2.2733   3.3608   2.2733  ?   ?    16.560   5.6833  ?   ?       ?      ? 
1 1 1  -20   47   12 o   10.416   4.6961  -0.3379   2.0675  -0.3379   2.0675  ?   ?    10.416   4.6961  ?   ?       ?      ? 
1 1 1  -20   47   13 o   14.474   5.3921   2.3409   2.0890   2.3409   2.0890  ?   ?    14.474   5.3921  ?   ?       ?      ? 
1 1 1  -20   47   14 o   11.995   5.3151   0.1720   2.5375   0.1720   2.5375  ?   ?    11.995   5.3151  ?   ?       ?      ? 
1 1 1  -20   47   15 o   8.2409   3.8844  -1.4316   1.6835  -1.4316   1.6835  ?   ?    8.2409   3.8844  ?   ?       ?      ? 
1 1 1  -20   47   16 o   13.353   5.4251   1.6865   2.2733   1.6865   2.2733  ?   ?    13.353   5.4251  ?   ?       ?      ? 
1 1 1  -20   47   17 o   17.816   6.2181   4.2947   2.7310   4.2947   2.7310  ?   ?    17.816   6.2181  ?   ?       ?      ? 
1 1 1  -20   47   18 o   15.054   5.7256   2.7587   2.3869   2.7587   2.3869  ?   ?    15.054   5.7256  ?   ?       ?      ? 
1 1 1  -20   48    1 o   14.807   4.8942  -1.1610   2.5626  -2.1903   5.0811  -0.1137   5.1702   14.156   6.7005   15.458   7.1355 -1.301996 9.788326 
1 1 1  -20   48    2 o   19.610   5.7222   4.5819   2.7603   7.9319   5.2593   0.8817   5.8091   22.565   8.5233   16.654   7.6371 5.910547 11.44430 
1 1 1  -20   48    3 o   15.688   5.1242  -0.1992   2.6958   1.2564   4.9521  -1.9384   5.9167   16.176   7.2820   15.199   7.2113 0.9770775 10.24841 
1 1 1  -20   48    4 o   23.020   6.0896   7.8391   2.6998   3.4959   4.6541   13.839   6.4297   17.824   7.5464   28.215   9.5595 -10.39113 12.17922 
1 1 1  -20   48    5 o   16.797   5.9414   3.4253   2.5006   3.4253   2.5006  ?   ?    16.797   5.9414  ?   ?       ?      ? 
1 1 1  -20   48    6 o   32.895   3.2499   11.563   2.1381   11.563   2.1381  ?   ?    32.895   3.2499  ?   ?       ?      ? 
1 1 1  -20   48    7 o   15.812   6.2133   2.7986   2.8692   2.7986   2.8692  ?   ?    15.812   6.2133  ?   ?       ?      ? 
1 1 1  -20   48    8 o   41.125   3.5220   18.383   2.8969   18.383   2.8969  ?   ?    41.125   3.5220  ?   ?       ?      ? 
1 1 1  -20   48    9 o   14.544   5.9800   2.0306   2.7955   2.0306   2.7955  ?   ?    14.544   5.9800  ?   ?       ?      ? 
1 1 1  -20   48   10 o   12.690   5.4777   0.8141   2.5375   0.8141   2.5375  ?   ?    12.690   5.4777  ?   ?       ?      ? 
1 1 1  -20   48   11 o   10.144   4.7193  -1.2349   2.3194  -1.2349   2.3194  ?   ?    10.144   4.7193  ?   ?       ?      ? 
1 1 1  -20   48   12 o   12.855   5.6943   0.4362   2.9092   0.4362   2.9092  ?   ?    12.855   5.6943  ?   ?       ?      ? 
1 1 1  -20   48   13 o   16.859   6.4481   3.6680   3.0413   3.6680   3.0413  ?   ?    16.859   6.4481  ?   ?       ?      ? 
1 1 1  -20   48   14 o   8.2489   3.9432  -1.8432   1.8217  -1.8432   1.8217  ?   ?    8.2489   3.9432  ?   ?       ?      ? 
1 1 1  -20   48   15 o   18.335   6.9120   4.7923   3.4529   4.7923   3.4529  ?   ?    18.335   6.9120  ?   ?       ?      ? 
1 1 1  -20   48   16 o   14.900   5.6481   2.6665   2.3163   2.6665   2.3163  ?   ?    14.900   5.6481  ?   ?       ?      ? 
1 1 1  -20   48   17 o   22.810   6.6842   7.6523   3.2440   7.6523   3.2440  ?   ?    22.810   6.6842  ?   ?       ?      ? 
1 1 1  -20   49    1 o   16.633   4.8201   2.8618   1.9136   5.0227   3.6741   0.5130   3.9936   18.959   7.1335   14.307   6.4843 4.652640 9.640188 
1 1 1  -20   49    2 f   17.190   5.2417   3.0232   2.4042   1.0076   5.4620   4.6080   4.2947   15.995   7.3642   18.386   7.4612 -2.391550 10.48335 
1 1 1  -20   49    3 f   15.302   4.9998   0.4161   2.5148  -0.0276   4.5957   0.9523   5.5542   14.570   6.7261   16.035   7.3994 -1.465151 9.999539 
1 1 1  -20   49    4 o   16.444   5.0632   2.6476   1.9868   2.0091   3.0136   3.8830   5.8307   14.743   6.1478   18.145   8.0465 -3.401888 10.12631 
1 1 1  -20   49    5 o   31.251   4.4924   11.158   2.8078   11.158   2.8078  ?   ?    31.251   4.4924  ?   ?       ?      ? 
1 1 1  -20   49    6 o   18.778   6.0954   4.5865   2.6143   4.5865   2.6143  ?   ?    18.778   6.0954  ?   ?       ?      ? 
1 1 1  -20   49    7 o   10.979   5.0168  -0.7219   2.4822  -0.7219   2.4822  ?   ?    10.979   5.0168  ?   ?       ?      ? 
1 1 1  -20   49    8 o   23.299   5.7498   6.8690   2.6665   6.8690   2.6665  ?   ?    23.299   5.7498  ?   ?       ?      ? 
1 1 1  -20   49    9 o   15.498   5.8932   2.8017   2.5283   2.8017   2.5283  ?   ?    15.498   5.8932  ?   ?       ?      ? 
1 1 1  -20   49   10 o   14.317   5.2105   2.3654   1.9354   2.3654   1.9354  ?   ?    14.317   5.2105  ?   ?       ?      ? 
1 1 1  -20   49   11 f   20.211   6.2484   5.5849   2.7802   5.5849   2.7802  ?   ?    20.211   6.2484  ?   ?       ?      ? 
1 1 1  -20   49   12 o   9.3856   4.1624  -0.1044   1.5606  -0.1044   1.5606  ?   ?    9.3856   4.1624  ?   ?       ?      ? 
1 1 1  -20   49   13 o   27.963   5.3114   9.7259   2.8631   9.7259   2.8631  ?   ?    27.963   5.3114  ?   ?       ?      ? 
1 1 1  -20   49   14 o   9.3498   4.1897  -0.2212   1.6220  -0.2212   1.6220  ?   ?    9.3498   4.1897  ?   ?       ?      ? 
1 1 1  -20   49   15 o   16.162   6.2036   3.5021   2.8232   3.5021   2.8232  ?   ?    16.162   6.2036  ?   ?       ?      ? 
1 1 1  -20   50    1 o   13.970   4.4258   0.6710   1.7435  -0.6175   3.0228   2.4269   4.1195   11.973   5.4982   15.967   6.9370 -3.994311 8.851666 
1 1 1  -20   50    2 f   14.454   4.7767  -0.6433   2.4388   0.9431   4.9398  -2.1903   4.8169   15.444   7.0654   13.464   6.4303 1.979909 9.553468 
1 1 1  -20   50    3 o   28.316   6.1726   13.628   2.7948   10.715   5.5019   16.635   5.6801   24.581   8.8011   32.051   8.6570 -7.469831 12.34515 
1 1 1  -20   50    4 o   13.237   5.3660   1.6097   2.2180   1.6097   2.2180  ?   ?    13.237   5.3660  ?   ?       ?      ? 
1 1 1  -20   50    5 o   5.8779   2.9576  -4.2731   1.5514  -4.2731   1.5514  ?   ?    5.8779   2.9576  ?   ?       ?      ? 
1 1 1  -20   50    6 o   11.563   5.0925   0.3318   2.2825   0.3318   2.2825  ?   ?    11.563   5.0925  ?   ?       ?      ? 
1 1 1  -20   50    7 o   10.721   4.7602   0.0276   2.0490   0.0276   2.0490  ?   ?    10.721   4.7602  ?   ?       ?      ? 
1 1 1  -20   50    8 o   18.369   4.3650   4.0059   1.5821   4.0059   1.5821  ?   ?    18.369   4.3650  ?   ?       ?      ? 
1 1 1  -20   50    9 o   11.567   5.2599  -0.2888   2.6665  -0.2888   2.6665  ?   ?    11.567   5.2599  ?   ?       ?      ? 
1 1 1  -20   50   10 o   11.371   4.9654   0.4362   2.1320   0.4362   2.1320  ?   ?    11.371   4.9654  ?   ?       ?      ? 
1 1 1  -20   50   11 o   11.129   5.3116  -2.1565   3.2717  -2.1565   3.2717  ?   ?    11.129   5.3116  ?   ?       ?      ? 
1 1 1  -20   50   12 o   8.2760   3.9538  -1.7572   1.8248  -1.7572   1.8248  ?   ?    8.2760   3.9538  ?   ?       ?      ? 
1 1 1  -20   51    1 o   12.483   4.1122  -1.7403   1.8639  -5.8675   4.8937   0.7987   3.0106   11.808   5.8156   13.159   5.8154 -1.350410 8.224385 
1 1 1  -20   51    2 o   20.300   6.0134   6.7502   2.9195   2.4453   5.2132   12.230   6.6355   16.403   7.4229   24.197   9.4627 -7.794151 12.02672 
1 1 1  -20   51    3 o   18.930   5.7245   3.7707   2.7079  -2.5958   4.4483   13.677   6.9212   12.654   6.0760   25.206   9.7037 -12.55148 11.44901 
1 1 1  -20   51    4 o   11.646   5.3250  -0.4485   2.8017  -0.4485   2.8017  ?   ?    11.646   5.3250  ?   ?       ?      ? 
1 1 1  -20   51    5 o   12.445   4.9927   1.4285   1.8924   1.4285   1.8924  ?   ?    12.445   4.9927  ?   ?       ?      ? 
1 1 1  -20   51    6 o   10.718   4.7701   0.0184   2.0705   0.0184   2.0705  ?   ?    10.718   4.7701  ?   ?       ?      ? 
1 1 1  -20   51    7 o   12.770   5.3630   1.2964   2.3194   1.2964   2.3194  ?   ?    12.770   5.3630  ?   ?       ?      ? 
1 1 1  -20   51    8 o   18.857   4.8945   4.4267   1.8616   4.4267   1.8616  ?   ?    18.857   4.8945  ?   ?       ?      ? 
1 1 1  -20   51    9 o   11.871   5.2371   0.5315   2.4269   0.5315   2.4269  ?   ?    11.871   5.2371  ?   ?       ?      ? 
1 1 1  -20   52    1 o   16.548   5.2296   3.3037   2.5280   1.1981   4.8998   5.5480   5.2224   14.906   6.9057   18.191   7.8553 -3.284394 10.45915 
1 1 1  -20   52    2 o   17.254   5.3940   4.2071   2.5467   4.3223   3.8830   3.9875   7.4004   17.169   7.0517   17.338   8.1642 -0.1694279 10.78799 
1 1 1  -20   52    3 o   16.154   5.6490   3.4591   2.2548   3.4591   2.2548  ?   ?    16.154   5.6490  ?   ?       ?      ? 
1 1 1  -19    0    1 o   71.114   1.8300   50.682   2.5989   50.682   2.5989   50.682   2.5989   71.114   1.8300   71.114   1.8300 0.000000 0.000000 
1 1 1  -19    0    2 f   38.006   2.0495   14.574   1.5483   14.574   1.5483   14.574   1.5483   38.006   2.0495   38.006   2.0495 0.000000 0.000000 
1 1 1  -19    0    3 o   12.540   5.3155   2.2333   1.3425   2.2333   1.3425   2.2333   1.3425   12.540   5.3155   12.540   5.3155 0.000000 0.000000 
1 1 1  -19    0    4 o  195.706   2.9125  383.447   11.394  383.447   11.394  383.447   11.394  195.706   2.9125  195.706   2.9125 0.000000 0.000000 
1 1 1  -19    0    5 o  257.505   3.4354  663.896   17.685  663.896   17.685  663.896   17.685  257.505   3.4354  257.505   3.4354 0.000000 0.000000 
1 1 1  -19    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    0    7 o  400.557   5.1300  1607.83   41.082  1607.83   41.082  1607.83   41.082  400.557   5.1300  400.557   5.1300 0.000000 0.000000 
1 1 1  -19    0    8 o   26.237   2.3908   7.0564   1.2349   7.0564   1.2349   7.0564   1.2349   26.237   2.3908   26.237   2.3908 0.000000 0.000000 
1 1 1  -19    0    9 o   74.814   1.9101   56.095   2.8539   56.095   2.8539   56.095   2.8539   74.814   1.9101   74.814   1.9101 0.000000 0.000000 
1 1 1  -19    0   10 o   34.678   1.9350   12.141   1.3332   12.141   1.3332   12.141   1.3332   34.678   1.9350   34.678   1.9350 0.000000 0.000000 
1 1 1  -19    0   11 o  126.148   2.3055  159.354   5.8122  159.354   5.8122  159.354   5.8122  126.148   2.3055  126.148   2.3055 0.000000 0.000000 
1 1 1  -19    0   12 o   58.420   1.7202   34.225   2.0060   34.225   2.0060   34.225   2.0060   58.420   1.7202   58.420   1.7202 0.000000 0.000000 
1 1 1  -19    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    0   15 o  386.297   4.8575  1495.83   37.515  1495.83   37.515  1495.83   37.515  386.297   4.8575  386.297   4.8575 0.000000 0.000000 
1 1 1  -19    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    0   18 o  100.098   2.0597  100.368   4.1195  100.368   4.1195  100.368   4.1195  100.098   2.0597  100.098   2.0597 0.000000 0.000000 
1 1 1  -19    0   19 o   37.237   2.1896   14.018   1.6189   14.018   1.6189   14.018   1.6189   37.237   2.1896   37.237   2.1896 0.000000 0.000000 
1 1 1  -19    0   20 o  307.056   4.2047  945.841   25.811  945.841   25.811  945.841   25.811  307.056   4.2047  307.056   4.2047 0.000000 0.000000 
1 1 1  -19    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    0   22 o   34.748   2.2607   12.242   1.5575   12.242   1.5575   12.242   1.5575   34.748   2.2607   34.748   2.2607 0.000000 0.000000 
1 1 1  -19    0   23 o  190.161   2.9094  362.738   11.059  362.738   11.059  362.738   11.059  190.161   2.9094  190.161   2.9094 0.000000 0.000000 
1 1 1  -19    0   24 f   74.513   2.0110   55.723   2.9921   55.723   2.9921   55.723   2.9921   74.513   2.0110   74.513   2.0110 0.000000 0.000000 
1 1 1  -19    0   25 o   63.030   1.9831   39.908   2.4945   39.908   2.4945   39.908   2.4945   63.030   1.9831   63.030   1.9831 0.000000 0.000000 
1 1 1  -19    0   26 o  118.253   2.2034  140.301   5.2070  140.301   5.2070  140.301   5.2070  118.253   2.2034  118.253   2.2034 0.000000 0.000000 
1 1 1  -19    0   27 o   19.830   6.6622   5.1425   2.3531   5.1425   2.3531   5.1425   2.3531   19.830   6.6622   19.830   6.6622 0.000000 0.000000 
1 1 1  -19    0   28 o  103.142   2.1749  106.820   4.4820  106.820   4.4820  106.820   4.4820  103.142   2.1749  103.142   2.1749 0.000000 0.000000 
1 1 1  -19    0   29 f   20.155   4.8366   4.7493   1.6896   4.7493   1.6896   4.7493   1.6896   20.155   4.8366   20.155   4.8366 0.000000 0.000000 
1 1 1  -19    0   30 o   36.141   2.1667   13.253   1.5544   13.253   1.5544   13.253   1.5544   36.141   2.1667   36.141   2.1667 0.000000 0.000000 
1 1 1  -19    0   31 o   27.658   2.6960   7.9196   1.4653   7.9196   1.4653   7.9196   1.4653   27.658   2.6960   27.658   2.6960 0.000000 0.000000 
1 1 1  -19    0   32 o   27.985   3.0956   8.2022   1.6957   8.2022   1.6957   8.2022   1.6957   27.985   3.0956   27.985   3.0956 0.000000 0.000000 
1 1 1  -19    0   33 f   81.284   1.8123   66.475   2.9430   66.475   2.9430   66.475   2.9430   81.284   1.8123   81.284   1.8123 0.000000 0.000000 
1 1 1  -19    0   34 o   33.014   2.1067   11.108   1.3793   11.108   1.3793   11.108   1.3793   33.014   2.1067   33.014   2.1067 0.000000 0.000000 
1 1 1  -19    0   35 o   68.655   1.8577   47.539   2.5467   47.539   2.5467   47.539   2.5467   68.655   1.8577   68.655   1.8577 0.000000 0.000000 
1 1 1  -19    0   36 o   5.9624   3.9138  -0.0338   1.1274  -0.0338   1.1274  -0.0338   1.1274   5.9624   3.9138   5.9624   3.9138 0.000000 0.000000 
1 1 1  -19    0   37 o   8.7257   5.2175   0.9800   1.5821   0.9800   1.5821   0.9800   1.5821   8.7257   5.2175   8.7257   5.2175 0.000000 0.000000 
1 1 1  -19    0   38 o   53.582   2.0476   29.181   2.1873   29.181   2.1873   29.181   2.1873   53.582   2.0476   53.582   2.0476 0.000000 0.000000 
1 1 1  -19    0   39 o   35.934   2.2888   13.289   1.6312   13.289   1.6312   13.289   1.6312   35.934   2.2888   35.934   2.2888 0.000000 0.000000 
1 1 1  -19    0   40 o   20.632   4.3790   5.0074   1.5882   5.0074   1.5882   5.0074   1.5882   20.632   4.3790   20.632   4.3790 0.000000 0.000000 
1 1 1  -19    0   41 o   5.8723   3.9933  -0.4424   1.3609  -0.4424   1.3609  -0.4424   1.3609   5.8723   3.9933   5.8723   3.9933 0.000000 0.000000 
1 1 1  -19    1    1 o  250.442   2.4501  624.514   8.6058  581.532   15.735  676.399   18.994  241.004   3.2644  259.879   3.6544 -18.87556 4.900127 
1 1 1  -19    1    2 f  212.861   2.1892  453.232   6.5838  467.939   13.618  439.468   12.746  216.197   3.1495  209.525   3.0416 6.672440 4.378398 
1 1 1  -19    1    3 o  196.162   2.0215  385.175   5.6063  383.523   11.351  386.786   11.078  195.744   2.8995  196.580   2.8176 -0.8360138 4.042975 
1 1 1  -19    1    4 o  161.088   1.7801  259.655   4.0512  260.665   8.3313  258.699   7.8858  161.390   2.5811  160.786   2.4523 0.6038208 3.560299 
1 1 1  -19    1    5 o   56.369   1.2456   31.776   0.9927   30.889   1.9507   32.695   2.0214   55.568   1.7553   57.169   1.7679 -1.601532 2.491252 
1 1 1  -19    1    6 o  202.022   2.1619  408.638   6.1655  407.015   12.758  410.155   11.932  201.626   3.1638  202.418   2.9473 -0.7920685 4.323880 
1 1 1  -19    1    7 o  320.979   2.9509  1032.52   13.394  1038.27   26.668  1026.71   26.911  321.882   4.1425  320.076   4.2038 1.805511 5.901895 
1 1 1  -19    1    8 o  173.256   1.9076  300.633   4.6689  308.072   9.1822  292.936   9.4986  175.443   2.6169  171.069   2.7762 4.373489 3.815169 
1 1 1  -19    1    9 o  103.545   1.4533  106.856   2.1080  112.497   4.6510  102.181   3.8554  106.030   2.1932  101.060   1.9075 4.970360 2.906670 
1 1 1  -19    1   10 o  130.607   1.7687  169.772   3.1584  177.128   7.5295  164.456   5.4405  133.015   2.8303  128.200   2.1219 4.814804 3.537378 
1 1 1  -19    1   11 o   84.041   1.2093   70.106   1.4244   63.507   2.5866   78.195   3.1703   79.676   1.6232   88.407   1.7930 -8.730721 2.418622 
1 1 1  -19    1   12 o  164.413   1.8014  267.577   4.1383  306.610   9.3880  236.808   7.4004  175.008   2.6822  153.818   2.4056 21.18925 3.602897 
1 1 1  -19    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    1   15 o   88.460   1.4056   76.778   1.6956   88.295   4.1779   68.911   2.8539   93.928   2.2240   82.993   1.7194 10.93502 2.811123 
1 1 1  -19    1   16 o  130.580   1.6095  168.860   2.9437  198.921   6.5894  144.587   5.3207  140.969   2.3372  120.190   2.2134 20.77862 3.218979 
1 1 1  -19    1   17 o  127.596   1.6203  162.991   2.9221  162.045   5.9505  163.903   5.7416  127.229   2.3385  127.962   2.2435 -0.7329407 3.240614 
1 1 1  -19    1   18 o   37.962   1.6676   14.705   0.8705   11.849   1.8432   17.262   1.6497   34.395   2.6794   41.529   1.9861 -7.134041 3.335280 
1 1 1  -19    1   19 o   45.973   1.6220   21.559   1.0237   27.768   2.0644   15.452   2.0306   52.669   1.9598   39.276   2.5850 13.39358 3.243929 
1 1 1  -19    1   20 o  207.792   2.1044  431.488   6.1520  409.282   11.462  457.218   13.280  202.065   2.8361  213.519   3.1098 -11.45383 4.208888 
1 1 1  -19    1   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    1   22 o   54.765   1.3793   29.983   1.0641   28.806   2.0029   31.316   2.2702   53.626   1.8675   55.904   2.0304 -2.278725 2.758675 
1 1 1  -19    1   23 o   53.174   1.4695   28.147   1.0865   26.548   1.9323   30.201   2.4822   51.473   1.8770   54.875   2.2617 -3.401970 2.939075 
1 1 1  -19    1   24 f   31.875   1.9681   9.9153   0.7875   4.1595   1.2902   18.933   2.0214   20.322   3.1744   43.428   2.3272 -23.10610 3.936126 
1 1 1  -19    1   25 o   80.563   1.3511   65.061   1.5345   64.337   2.9245   65.861   3.2287   80.102   1.8255   81.024   1.9924 -0.9221268 2.702252 
1 1 1  -19    1   26 o  107.717   1.7085  116.628   2.6018  114.020   5.1057  119.338   5.3053  106.494   2.3972  108.940   2.4350 -2.445740 3.416945 
1 1 1  -19    1   27 o   34.090   2.0309   11.457   0.8876   10.691   1.3885   12.816   2.4607   32.615   2.1287   35.565   3.4594 -2.950283 4.061886 
1 1 1  -19    1   28 o   34.568   1.3589   11.999   0.6640   11.846   1.2995   12.159   1.3578   34.345   1.8918   34.792   1.9514 -0.4466057 2.717831 
1 1 1  -19    1   29 o   35.416   1.5511   12.631   0.7764   11.993   1.5391   13.280   1.5667   34.510   2.2299   36.323   2.1567 -1.812908 3.102220 
1 1 1  -19    1   30 f   18.479   2.2716   3.6046   0.5659   4.7831   1.1489   2.4607   1.1151   21.744   2.6420   15.215   3.6960 6.528913 4.543141 
1 1 1  -19    1   31 o   63.837   1.4929   41.006   1.3394   48.482   2.8447   34.354   2.5313   69.337   2.0513   58.337   2.1696 10.99952 2.985795 
1 1 1  -19    1   32 o  131.833   1.7786  176.372   3.3147  181.404   6.7738  171.550   6.4911  133.659   2.5340  130.006   2.4965 3.652206 3.557159 
1 1 1  -19    1   33 o   21.502   2.0448   4.7274   0.6175   5.6125   1.2995   3.9260   1.1766   23.438   2.7721   19.566   3.0066 3.871862 4.089525 
1 1 1  -19    1   34 o   45.887   1.3554   21.309   0.8794   21.897   1.7633   20.724   1.7541   46.525   1.8950   45.249   1.9383 1.275829 2.710726 
1 1 1  -19    1   35 o   61.674   1.3847   38.522   1.2060   36.569   2.3163   40.643   2.5160   60.059   1.9283   63.289   1.9877 -3.229763 2.769376 
1 1 1  -19    1   36 o   11.673   3.0657   1.0704   0.7172   0.1505   1.4561   1.9630   1.4131   9.7849   4.1846   13.561   4.4816 -3.776384 6.131479 
1 1 1  -19    1   37 o   9.4821   2.6942  -0.0645   0.6169  -1.3885   1.1121   1.5852   1.3855   6.4347   3.0771   12.530   4.4234 -6.094871 5.388439 
1 1 1  -19    1   38 o   33.666   1.7513   11.769   0.8298   12.638   1.6251   10.863   1.6957   35.010   2.3209   32.322   2.6232 2.687462 3.502548 
1 1 1  -19    1   39 o   10.639   3.2772   0.2316   0.8805  -0.0461   1.4807   0.6390   2.1719   9.3591   4.1119   11.918   5.1041 -2.558874 6.554382 
1 1 1  -19    1   40 o   18.173   2.8585   3.8018   0.7193   3.0720   1.4070   4.5650   1.4715   16.217   4.2764   20.128   3.7942 -3.911793 5.716955 
1 1 1  -19    1   41 o   37.748   1.7380   14.969   0.9212   15.443   1.7480   14.441   1.9476   38.509   2.2695   36.986   2.6329 1.522766 3.476080 
1 1 1  -19    2    1 o  160.299   1.8675  257.264   4.2245  254.377   8.7460  259.962   8.1715  159.423   2.7430  161.174   2.5350 -1.750671 3.735006 
1 1 1  -19    2    2 o  201.117   2.0956  405.099   5.9539  395.925   12.125  413.949   11.698  198.873   3.0485  203.361   2.8762 -4.488037 4.191142 
1 1 1  -19    2    3 o  169.278   1.9212  286.509   4.5950  303.354   9.4894  270.695   8.9088  174.097   2.7253  164.459   2.7085 9.637360 3.842321 
1 1 1  -19    2    4 o  100.577   1.4009  101.222   1.9921   99.290   4.0028  103.136   3.9659   99.621   2.0090  101.534   1.9530 -1.912445 2.801863 
1 1 1  -19    2    5 o  170.302   1.8692  290.163   4.5004  281.288   8.8320  299.385   9.1761  167.648   2.6341  172.956   2.6527 -5.307907 3.738353 
1 1 1  -19    2    6 o  139.696   1.6969  192.455   3.2936  169.620   5.7754  222.760   7.6646  130.200   2.2179  149.192   2.5687 -18.99242 3.393706 
1 1 1  -19    2    7 o  250.329   2.5430  626.821   8.9835  649.617   18.850  606.065   17.163  254.660   3.7010  245.999   3.4885 8.661331 5.085930 
1 1 1  -19    2    8 o  121.378   1.5151  147.328   2.5922  145.637   4.9336  149.201   5.4620  120.648   2.0446  122.108   2.2365 -1.460648 3.030293 
1 1 1  -19    2    9 o   96.674   1.4021   93.490   1.9164   92.148   3.7693   94.879   3.8984   95.969   1.9638   97.379   2.0016 -1.410759 2.804143 
1 1 1  -19    2   10 o  172.981   2.2725  286.279   4.5633  338.224   14.951  263.461   6.5679  183.694   4.0696  162.268   2.0238 21.42650 4.545078 
1 1 1  -19    2   11 o  203.407   2.1131  412.729   6.0327  436.113   13.194  393.031   11.114  208.679   3.1614  198.135   2.8048 10.54410 4.226230 
1 1 1  -19    2   12 o   53.269   1.3574   28.069   1.0113   34.542   2.2641   22.843   1.8278   58.756   1.9267   47.782   1.9127 10.97404 2.714871 
1 1 1  -19    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    2   15 o   38.801   1.5468   15.275   0.8225   10.399   1.5759   20.598   1.7203   32.231   2.4447   45.371   1.8958 -13.14014 3.093687 
1 1 1  -19    2   16 o  255.476   3.6585  654.286   18.693  654.286   18.693  ?   ?   255.476   3.6585  ?   ?       ?      ? 
1 1 1  -19    2   17 o  277.849   3.9643   0.0000   0.0000  ?   ?   774.362   22.029  ?   ?   277.849   3.9643      ?      ? 
1 1 1  -19    2   18 o   96.812   2.2038   93.825   4.2670   93.825   4.2670  ?   ?    96.812   2.2038  ?   ?       ?      ? 
1 1 1  -19    2   19 o  313.009   4.3645   0.0000   0.0000  ?   ?   984.541   27.322  ?   ?   313.009   4.3645      ?      ? 
1 1 1  -19    2   20 f  209.235   2.2774  438.429   6.7125  425.303   12.663  453.236   14.285  205.937   3.0744  212.533   3.3606 -6.596756 4.554754 
1 1 1  -19    2   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    2   22 o  141.594   1.7279  199.511   3.4337  177.856   6.2699  225.727   7.5909  133.182   2.3539  150.007   2.5302 -16.82494 3.455824 
1 1 1  -19    2   23 o  154.086   1.9174  237.955   4.1549  246.159   8.9395  230.830   7.7629  156.527   2.8556  151.645   2.5596 4.882278 3.834820 
1 1 1  -19    2   24 o   93.412   1.5256   86.674   1.9870   96.783   4.5312   78.778   3.5389   98.193   2.3073   88.632   1.9964 9.561195 3.051123 
1 1 1  -19    2   25 o   33.907   1.8604   11.594   0.8847   12.036   1.6712   11.096   1.8801   34.611   2.4142   33.202   2.8312 1.408527 3.720793 
1 1 1  -19    2   26 o  131.765   1.8036  173.644   3.3329  188.925   7.3636  161.010   6.0887  136.985   2.6877  126.545   2.4057 10.43966 3.607143 
1 1 1  -19    2   27 o   27.632   1.9726   7.4611   0.7429   6.1870   1.2349   9.3850   1.8647   24.788   2.4910   30.476   3.0592 -5.688290 3.945125 
1 1 1  -19    2   28 o   19.125   3.1791   4.0290   0.8312   5.0043   1.3240   2.3839   2.2333   22.254   2.9749   15.996   5.6193 6.258131 6.358127 
1 1 1  -19    2   29 o   48.994   1.4784   24.141   1.0209   21.228   1.9722   27.267   2.1166   45.923   2.1473   52.065   2.0327 -6.142132 2.956798 
1 1 1  -19    2   30 f   45.213   1.4713   20.658   0.9354   23.418   1.8862   17.944   1.8555   48.237   1.9551   42.188   2.1990 6.048580 2.942512 
1 1 1  -19    2   31 o   58.561   1.2899   34.516   1.0679   35.162   2.1750   33.893   2.0982   59.096   1.8402   58.027   1.8079 1.069096 2.579736 
1 1 1  -19    2   32 o   45.573   1.3699   20.952   0.8810   23.132   1.8125   18.890   1.7142   47.889   1.8924   43.257   1.9814 4.631523 2.739868 
1 1 1  -19    2   33 o   82.396   1.3732   67.855   1.5781   76.920   3.6035   60.792   2.8078   87.180   2.0667   77.612   1.8089 9.568489 2.746489 
1 1 1  -19    2   34 o   43.057   1.3042   18.649   0.7905   16.822   1.4715   20.770   1.7080   40.800   1.8033   45.313   1.8847 -4.513218 2.608420 
1 1 1  -19    2   35 o   50.548   1.4295   25.896   1.0201   27.359   2.1381   24.561   1.9507   51.897   2.0600   49.199   1.9825 2.697521 2.858967 
1 1 1  -19    2   36 o   33.840   1.6955   11.742   0.8085   11.683   1.6957   11.796   1.5452   33.716   2.5147   33.963   2.2748 -0.2468681 3.390966 
1 1 1  -19    2   37 o   39.377   1.9591   16.065   1.0832   16.113   2.3255   16.024   2.0275   39.336   2.9559   39.418   2.5718 -0.8155441E-01 3.918137 
1 1 1  -19    2   38 o   24.531   2.4356   6.3287   0.8237   7.3021   1.9630   5.6248   1.4193   25.968   3.7796   23.093   3.0729 2.875404 4.871188 
1 1 1  -19    2   39 o   38.750   1.5770   15.539   0.8601   15.025   1.7971   16.011   1.6497   38.059   2.3609   39.441   2.0913 -1.382065 3.153978 
1 1 1  -19    2   40 o   25.768   2.2595   7.2195   0.8003   8.2852   1.5084   6.0150   1.7050   28.078   2.6860   23.457   3.6342 4.621296 4.519048 
1 1 1  -19    2   41 o   11.049   3.3018   0.6884   0.8773   0.4024   1.6005   1.0353   1.9415   10.221   4.3796   11.877   4.9425 -1.656256 6.603678 
1 1 1  -19    3    1 o  207.143   2.2739  429.492   6.6596  421.500   13.093  437.766   13.554  205.184   3.1905  209.102   3.2409 -3.917786 4.547846 
1 1 1  -19    3    2 o  145.952   1.5911  211.339   3.2593  182.910   5.9566  245.692   7.1977  135.206   2.2028  156.698   2.2967 -21.49178 3.182286 
1 1 1  -19    3    3 o  254.193   2.5040  646.695   8.9782  656.022   18.819  638.186   17.169  255.930   3.6766  252.455   3.4005 3.474747 5.008060 
1 1 1  -19    3    4 o  155.245   1.6785  241.137   3.6835  243.078   7.5110  239.269   7.2284  155.857   2.4096  154.634   2.3373 1.222961 3.356923 
1 1 1  -19    3    5 o   78.507   1.3756   61.756   1.5228   55.655   3.0167   67.974   3.0751   74.585   2.0223   82.429   1.8653 -7.844948 2.751198 
1 1 1  -19    3    6 o   14.682   2.9274   2.1639   0.6387   2.9614   1.4193   1.5114   1.1612   16.859   4.2159   12.504   4.0625 4.354668 5.854777 
1 1 1  -19    3    7 o  128.890   1.6962  165.754   3.0635  172.465   6.7277  160.143   5.6248  131.272   2.5625  126.509   2.2231 4.763428 3.392425 
1 1 1  -19    3    8 o  211.543   2.3748  447.535   7.0770  460.259   15.040  436.227   13.366  214.365   3.5082  208.721   3.2019 5.643646 4.749692 
1 1 1  -19    3    9 o  282.051   2.8392  794.220   11.198  832.118   24.868  763.176   20.370  288.100   4.3158  276.001   3.6903 12.09903 5.678424 
1 1 1  -19    3   10 o  311.042   3.7854  985.721   14.647  921.787   40.311  1022.21   23.006  302.657   6.6595  319.426   3.6012 -16.76883 7.570803 
1 1 1  -19    3   11 o  133.356   1.6647  177.829   3.1322  181.853   6.5649  174.158   5.9904  134.793   2.4352  131.918   2.2705 2.875229 3.329434 
1 1 1  -19    3   12 o   43.418   1.4036   18.743   0.8467   19.953   1.9354   17.802   1.5053   44.653   2.1671   42.183   1.7842 2.469994 2.807129 
1 1 1  -19    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    3   15 o  197.573   2.8656  390.887   11.323  390.887   11.323  ?   ?   197.573   2.8656  ?   ?       ?      ? 
1 1 1  -19    3   16 o  320.324   2.9605  1027.15   13.352  989.109   25.067  1070.51   28.570  314.039   3.9911  326.609   4.3737 -12.57004 5.921003 
1 1 1  -19    3   17 o   95.728   1.3974   91.941   1.8761   95.057   3.5359   88.418   3.9967   97.466   1.8139   93.989   2.1261 3.476318 2.794757 
1 1 1  -19    3   18 o   38.810   1.6920   14.824   0.9140   18.859   2.1043   11.726   1.6159   43.399   2.4244   34.222   2.3609 9.176880 3.383988 
1 1 1  -19    3   19 o   69.486   1.3275   48.237   1.3013   50.547   2.7464   46.157   2.4730   71.062   1.9324   67.909   1.8208 3.152168 2.655057 
1 1 1  -19    3   20 o  109.753   1.5601  120.085   2.4030  144.691   5.1763   98.765   4.4851  120.203   2.1532   99.303   2.2583 20.89943 3.120252 
1 1 1  -19    3   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    3   22 o   39.997   1.2961   16.070   0.7271   16.693   1.3732   15.369   1.5452   40.829   1.6816   39.166   1.9727 1.662930 2.592157 
1 1 1  -19    3   23 o   58.257   1.4039   32.081   1.0960   23.077   1.7541   47.078   2.9215   47.991   1.8275   68.522   2.1318 -20.53098 2.807896 
1 1 1  -19    3   24 o   61.076   1.4177   37.312   1.2216   40.775   2.5774   34.191   2.3224   63.762   2.0211   58.391   1.9887 5.371120 2.835452 
1 1 1  -19    3   25 o   53.806   1.8641   0.0000   0.0000  ?   ?    29.033   2.0060  ?   ?    53.806   1.8641      ?      ? 
1 1 1  -19    3   26 o   47.804   1.7656   23.292   1.1591   25.501   2.1105   20.601   2.5713   50.393   2.0940   45.215   2.8434 5.178471 3.531230 
1 1 1  -19    3   27 o   25.711   2.0293   6.6623   0.7370   7.0595   1.5329   6.2945   1.4193   26.445   2.8983   24.976   2.8412 1.469276 4.058658 
1 1 1  -19    3   28 o   16.449   3.3970   2.6900   0.7868   2.0705   1.2503   3.7417   2.1228   14.122   4.1534   18.776   5.3766 -4.654044 6.794018 
1 1 1  -19    3   29 o   21.534   2.4709   4.8952   0.6967   4.1933   1.6036   5.4344   1.2319   19.874   4.1678   23.195   2.6555 -3.320971 4.941829 
1 1 1  -19    3   30 o   51.755   1.3491   26.943   0.9852   27.184   2.0552   26.720   1.8924   51.966   1.9774   51.544   1.8357 0.4216957 2.698133 
1 1 1  -19    3   31 o   28.962   2.2361   8.5976   0.9096   7.7414   1.8616   9.4157   1.7787   27.503   3.3844   30.420   2.9235 -2.917070 4.472247 
1 1 1  -19    3   32 o   35.423   1.7964   12.858   0.8797   11.735   1.9354   13.793   1.6128   33.921   2.8527   36.925   2.1839 -3.003887 3.592710 
1 1 1  -19    3   33 o   13.888   2.8192   2.0622   0.5979   2.5498   1.1213   1.5053   1.2810   15.378   3.6878   12.397   4.2652 2.980560 5.638441 
1 1 1  -19    3   34 o   35.552   1.9558   13.224   0.9513   15.652   1.7971   10.494   2.0214   39.228   2.2906   31.876   3.1707 7.352308 3.911567 
1 1 1  -19    3   35 f   12.165   3.2279   1.2796   0.7555   1.5575   1.5360   1.0107   1.4868   12.808   4.6438   11.523   4.4848 1.285663 6.455870 
1 1 1  -19    3   36 o   55.422   1.6058   31.091   1.2466   36.219   2.7924   26.957   2.2518   59.465   2.3480   51.380   2.1913 8.085110 3.211676 
1 1 1  -19    3   37 o   13.749   3.2072   1.9225   0.7718   3.0228   1.5575   0.8417   1.5299   16.320   4.5839   11.177   4.4870 5.143321 6.414493 
1 1 1  -19    3   38 o   23.689   2.5848   6.0490   0.8650   6.0395   1.7756   6.0580   1.6865   23.622   3.7584   23.756   3.5497 -0.1337738 5.169670 
1 1 1  -19    3   39 o   26.607   2.4568   7.6589   0.9217   7.6093   1.9200   7.7046   1.7725   26.431   3.6322   26.783   3.3091 -0.3520565 4.913545 
1 1 1  -19    3   40 o   16.026   3.0026   3.0270   0.7789   1.1704   1.7172   4.5681   1.4254   11.861   4.7571   20.191   3.6649 -8.330357 6.005103 
1 1 1  -19    3   41 f   22.618   2.8200   5.8642   0.8739   5.0135   1.7603   6.7031   1.7357   20.548   4.4105   24.688   3.5152 -4.140541 5.639931 
1 1 1  -19    4    1 o   78.049   1.3379   61.032   1.4730   55.560   2.9276   66.573   2.9645   74.522   1.9643   81.577   1.8170 -7.054817 2.675775 
1 1 1  -19    4    2 o   98.918   1.4859   97.625   2.0732   88.517   3.9383  107.750   4.3776   94.059   2.0935  103.776   2.1092 -9.716751 2.971761 
1 1 1  -19    4    3 o  142.125   1.6309  200.454   3.2537  231.831   7.1793  174.447   5.9505  152.211   2.3583  132.039   2.2533 20.17166 3.261755 
1 1 1  -19    4    4 o  163.634   1.8260  267.355   4.2165  291.938   8.8596  245.032   8.0456  170.794   2.5937  156.474   2.5709 14.32031 3.651924 
1 1 1  -19    4    5 o  163.708   1.9100  264.953   4.3711  311.931   9.9041  227.841   7.8244  176.533   2.8052  150.883   2.5929 25.64917 3.819943 
1 1 1  -19    4    6 f  323.322   3.1132  1047.90   14.234  1065.23   28.527  1030.63   28.410  325.995   4.3753  320.649   4.4301 5.346588 6.226448 
1 1 1  -19    4    7 o  146.713   1.7424  215.081   3.6044  222.778   7.6216  208.174   6.8383  149.196   2.5542  144.231   2.3706 4.964905 3.484803 
1 1 1  -19    4    8 o  266.890   2.7261  713.514   10.287  692.296   20.244  735.433   20.914  262.858   3.8508  270.923   3.8598 -8.064392 5.452248 
1 1 1  -19    4    9 o  137.317   1.6616  188.543   3.2231  194.630   6.6816  182.870   6.2269  139.455   2.3956  135.180   2.3032 4.274551 3.323208 
1 1 1  -19    4   10 o  154.240   2.0547  236.790   4.0912  243.917   10.942  232.535   6.5341  156.040   3.5063  152.441   2.1432 3.599854 4.109411 
1 1 1  -19    4   11 o  133.444   1.7623  178.084   3.3233  169.353   6.4543  187.352   6.8506  130.076   2.4810  136.812   2.5036 -6.736557 3.524680 
1 1 1  -19    4   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    4   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    4   15 o  195.943   3.2461  384.629   12.721  384.629   12.721  ?   ?   195.943   3.2461  ?   ?       ?      ? 
1 1 1  -19    4   16 o  115.022   1.6375  132.437   2.6631  132.099   5.3821  132.769   5.2715  114.876   2.3426  115.169   2.2886 -0.2935181 3.274983 
1 1 1  -19    4   17 o  163.504   1.8358  267.917   4.2389  276.646   8.3343  258.883   8.6262  166.223   2.5070  160.784   2.6825 5.439240 3.671627 
1 1 1  -19    4   18 o   62.918   1.2579   39.519   1.1153   44.839   2.3501   34.714   2.1228   66.939   1.7554   58.897   1.8021 8.041931 2.515743 
1 1 1  -19    4   19 o  198.361   3.0633   0.0000   0.0000  ?   ?   394.451   12.153  ?   ?   198.361   3.0633      ?      ? 
1 1 1  -19    4   20 o   27.038   2.9738   7.5061   1.0591   11.606   2.3808   4.2209   1.9077   34.003   3.5009   20.072   4.8081 13.93057 5.947639 
1 1 1  -19    4   21 o  105.382   2.0652  111.443   3.0771  107.695   6.0979  115.261   6.2116  103.591   2.9433  107.174   2.8979 -3.583069 4.130447 
1 1 1  -19    4   22 o   94.670   1.4925   88.743   1.9699  101.536   4.5128   78.834   3.4959  100.638   2.2421   88.702   1.9706 11.93611 2.984998 
1 1 1  -19    4   23 o  121.244   1.5891  147.100   2.7176  163.482   5.7139  132.240   5.1825  127.668   2.2378  114.820   2.2568 12.84807 3.178179 
1 1 1  -19    4   24 o   60.825   1.4068   37.123   1.1897   48.049   2.5498   27.565   2.2303   69.233   1.8414   52.417   2.1274 16.81592 2.813677 
1 1 1  -19    4   25 o   28.998   1.8000   8.4737   0.7329   9.9410   1.5084   7.0871   1.4254   31.454   2.3977   26.541   2.6852 4.912113 3.599957 
1 1 1  -19    4   26 o   17.309   3.1044   3.1584   0.7618   3.5666   1.5974   2.7863   1.4561   18.353   4.4020   16.265   4.3786 2.088091 6.208854 
1 1 1  -19    4   27 o   17.116   3.1772   2.7006   0.7460   1.2595   1.1397   5.4313   2.1596   11.657   4.0219   22.576   4.9196 -10.91969 6.354331 
1 1 1  -19    4   28 o   53.238   1.3582   28.660   0.9616   29.436   1.6159   27.519   2.3747   54.182   1.4912   52.295   2.2705 1.886925 2.716349 
1 1 1  -19    4   29 o   25.140   2.4975   6.3465   0.8318   6.0180   1.3578   6.8659   2.1473   24.396   2.7829   25.883   4.1481 -1.487743 4.995099 
1 1 1  -19    4   30 o   75.483   1.3780   57.206   1.4676   52.556   2.7924   62.358   3.0935   72.262   1.9322   78.704   1.9653 -6.442467 2.756002 
1 1 1  -19    4   31 o   34.153   1.5700   11.395   0.7356   15.326   1.8125   8.7091   1.2380   38.930   2.3279   29.376   2.1072 9.554089 3.139939 
1 1 1  -19    4   32 f   47.672   1.3582   22.544   0.8953   26.287   2.1228   19.814   1.5483   50.998   2.0812   44.346   1.7457 6.651604 2.716418 
1 1 1  -19    4   33 o   21.977   2.6235   5.0392   0.7864   3.7970   1.4254   6.5679   1.7541   18.756   3.9264   25.198   3.4807 -6.441559 5.247087 
1 1 1  -19    4   34 o   23.266   2.2783   5.5637   0.7450   4.7493   1.3824   6.5157   1.6159   21.429   3.2255   25.102   3.2186 -3.672451 4.556692 
1 1 1  -19    4   35 o   20.250   3.3385   4.6172   0.9525   6.0027   1.9538   3.2993   1.8586   23.370   4.3426   17.129   5.0719 6.240679 6.676980 
1 1 1  -19    4   36 o   16.514   3.1353   3.0575   0.7590   3.8339   1.5606   2.3224   1.4776   18.508   4.2952   14.520   4.5687 3.988238 6.270687 
1 1 1  -19    4   37 o   63.161   1.5480   40.886   1.3782   43.561   2.7126   38.123   2.8017   65.336   2.0759   60.986   2.2970 4.350533 3.096010 
1 1 1  -19    4   38 o   55.288   1.5351   31.469   1.1901   30.585   2.5436   32.247   2.2364   54.439   2.3362   56.137   1.9919 -1.697800 3.070137 
1 1 1  -19    4   39 o   13.431   3.1394   1.7525   0.7857   3.5082   1.6435   0.1444   1.5053   17.168   4.6654   9.6933   4.2020 7.475076 6.278742 
1 1 1  -19    4   40 o   15.395   3.1939   2.7761   0.7891   3.8922   1.5421   1.6067   1.6159   18.238   4.2940   12.551   4.7291 5.686835 6.387718 
1 1 1  -19    4   41 o   26.079   2.5257   7.4763   0.9198   7.1670   1.6712   7.8551   2.0459   25.691   3.2525   26.468   3.8650 -0.7771072 5.051434 
1 1 1  -19    5    1 o   26.150   1.9396   7.1115   0.6766   4.4421   1.3578   9.7628   1.3486   21.063   3.2232   31.237   2.1587 -10.17352 3.879283 
1 1 1  -19    5    2 o   52.109   1.2779   27.168   0.9416   26.585   1.8862   27.749   1.8801   51.551   1.8295   52.668   1.7848 -1.117226 2.555896 
1 1 1  -19    5    3 f  166.106   1.8848  276.408   4.4183  268.262   9.0747  284.138   8.6108  163.713   2.7715  168.499   2.5552 -4.786240 3.769639 
1 1 1  -19    5    4 o  208.148   2.3097  433.713   6.7975  423.902   13.388  443.833   13.809  205.758   3.2533  210.538   3.2794 -4.779495 4.619311 
1 1 1  -19    5    5 o   49.429   1.3326   24.458   0.9086   16.976   1.6804   33.267   1.9784   41.191   2.0397   57.667   1.7153 -16.47559 2.665124 
1 1 1  -19    5    6 o  160.034   1.8643  255.100   4.1994  280.538   9.0808  233.217   7.8121  167.416   2.7121  152.652   2.5588 14.76376 3.728631 
1 1 1  -19    5    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    5    8 o  137.369   1.6824  186.838   3.2175  208.893   7.3851  169.811   5.7016  144.468   2.5560  130.270   2.1884 14.19830 3.364818 
1 1 1  -19    5    9 o  228.124   3.0449  526.448   9.2916  496.935   22.539  547.147   15.809  222.522   5.0645  233.725   3.3819 -11.20287 6.089828 
1 1 1  -19    5   10 o  191.792   2.6989  354.152   6.4605  420.667   19.065  320.059   9.7720  204.778   4.6550  178.805   2.7326 25.97371 5.397779 
1 1 1  -19    5   11 o  265.390   3.5363  705.650   18.770  705.650   18.770  ?   ?   265.390   3.5363  ?   ?       ?      ? 
1 1 1  -19    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    5   13 o  111.211   1.9796  122.285   3.0789  146.620   6.9519  102.940   5.5265  121.017   2.8723  101.406   2.7249 19.61047 3.959223 
1 1 1  -19    5   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    5   15 o   71.814   1.9528   0.0000   0.0000  ?   ?    51.606   2.8047  ?   ?    71.814   1.9528      ?      ? 
1 1 1  -19    5   16 o  104.929   1.4342  109.554   2.1114  119.000   4.6541  101.711   3.8646  109.040   2.1341  100.817   1.9166 8.223465 2.868430 
1 1 1  -19    5   17 o   54.333   1.3024   29.734   0.9913   32.920   1.9231   26.345   2.0459   57.359   1.6763   51.307   1.9938 6.052013 2.604882 
1 1 1  -19    5   18 f   28.382   1.7471   7.9723   0.6863   8.8627   1.6067   7.3083   1.1981   29.745   2.7007   27.019   2.2171 2.726774 3.494201 
1 1 1  -19    5   19 o   38.769   1.6826   14.865   0.9103   17.225   2.0797   13.028   1.6189   41.467   2.5077   36.070   2.2442 5.397110 3.365230 
1 1 1  -19    5   20 o  107.210   1.5344  114.906   2.3212  126.901   4.8507  103.898   4.4513  112.567   2.1546  101.852   2.1852 10.71421 3.068754 
1 1 1  -19    5   21 o  144.084   2.4775   0.0000   0.0000  ?   ?   208.149   7.1393  ?   ?   144.084   2.4775      ?      ? 
1 1 1  -19    5   22 o   54.821   1.4544   30.115   1.1251   27.187   2.1934   33.199   2.3101   52.082   2.1057   57.560   2.0067 -5.477097 2.908783 
1 1 1  -19    5   23 o   65.904   1.4842   43.555   1.3832   43.088   2.7740   44.019   2.7587   65.550   2.1160   66.257   2.0818 -0.7071991 2.968341 
1 1 1  -19    5   24 o  128.551   1.5971  165.880   2.9030  162.641   5.8061  169.120   5.8061  127.291   2.2806  129.811   2.2364 -2.519951 3.194147 
1 1 1  -19    5   25 o   16.555   3.0098   2.9163   0.7431   3.9721   1.3670   1.6589   1.6282   19.513   3.6383   13.596   4.7957 5.916862 6.019641 
1 1 1  -19    5   26 o   23.910   1.8591   5.7186   0.6153   5.4528   1.0844   6.0672   1.4223   23.290   2.3281   24.531   2.8990 -1.241486 3.718144 
1 1 1  -19    5   27 o   57.477   1.6507   32.873   1.2611   31.463   2.0705   35.070   3.2256   55.983   1.8492   58.970   2.7350 -2.986080 3.301470 
1 1 1  -19    5   28 o   65.974   1.6095   42.877   1.3571   40.292   2.1197   47.478   3.7724   63.366   1.6726   68.582   2.7503 -5.215988 3.218944 
1 1 1  -19    5   29 o   24.960   2.4584   5.8678   0.7999   4.3131   1.2288   8.7675   2.2917   20.635   2.9775   29.285   3.9128 -8.649714 4.916857 
1 1 1  -19    5   30 o   19.404   3.0473   4.0524   0.8179   4.7985   1.6282   3.2993   1.6435   21.291   3.9714   17.518   4.6230 3.772326 6.094621 
1 1 1  -19    5   31 o   50.291   1.5862   25.546   1.1223   29.657   2.3439   21.768   2.1535   54.190   2.1627   46.392   2.3210 7.798058 3.172408 
1 1 1  -19    5   32 o   27.673   2.1374   7.6181   0.8086   6.3959   1.3548   9.4280   2.0060   25.059   2.7031   30.287   3.3117 -5.227648 4.274854 
1 1 1  -19    5   33 o   18.478   3.0107   3.7393   0.7702   3.3485   1.6312   4.0888   1.4592   17.457   4.6051   19.499   3.8794 -2.042179 6.021350 
1 1 1  -19    5   34 o   12.811   3.2589   1.1588   0.8509   2.7525   1.6865  -0.4639   1.7172   15.862   4.8591   9.7605   4.3440 6.101749 6.517719 
1 1 1  -19    5   35 o   29.065   1.9405   8.6746   0.7960   9.3143   1.6742   8.0947   1.5176   30.073   2.7837   28.058   2.7044 2.014940 3.881044 
1 1 1  -19    5   36 o   35.555   2.1418   13.238   1.0526   17.268   2.2149   9.5877   2.0060   40.885   2.7087   30.225   3.3185 10.66075 4.283629 
1 1 1  -19    5   37 o   38.853   1.7577   15.567   0.9618   16.128   1.8555   14.964   1.9968   39.644   2.3402   38.061   2.6231 1.582146 3.515306 
1 1 1  -19    5   38 o   12.456   3.2708   1.4339   0.7884   1.9599   1.3332   0.6728   1.9292   13.309   4.3531   11.603   4.8828 1.706205 6.541525 
1 1 1  -19    5   39 o   17.888   3.3610   3.8360   0.8599   3.9291   1.5514   3.7202   1.9292   18.360   4.2966   17.415   5.1696 0.9453506 6.722022 
1 1 1  -19    5   40 o   18.795   3.2492   4.2514   0.8396   3.8615   2.0490   4.5220   1.4223   17.545   5.3521   20.045   3.6857 -2.499908 6.498433 
1 1 1  -19    5   41 f   47.906   1.6653   24.268   1.1069   19.768   2.2641   28.573   2.1658   43.265   2.6165   52.547   2.0608 -9.282303 3.330616 
1 1 1  -19    6    1 o   60.584   1.2514   36.719   1.0721   36.480   2.1535   36.956   2.1350   60.387   1.7831   60.780   1.7564 -0.3931732 2.502817 
1 1 1  -19    6    2 o  235.325   2.4288  554.332   8.0777  543.436   15.744  565.813   16.589  232.957   3.3792  237.694   3.4895 -4.736862 4.857529 
1 1 1  -19    6    3 o   78.003   1.2438   59.663   1.3427   71.820   3.1887   50.820   2.3194   84.729   1.8817   71.277   1.6270 13.45189 2.487584 
1 1 1  -19    6    4 o   16.177   2.3767   2.7998   0.5551   1.0783   1.1274   4.4698   1.0936   11.221   3.9874   21.133   2.5875 -9.911750 4.753337 
1 1 1  -19    6    5 o  124.264   1.4706  154.524   2.5814  165.375   5.2408  143.991   5.0872  128.565   2.0382  119.963   2.1203 8.602371 2.941109 
1 1 1  -19    6    6 o   89.390   1.3056   79.045   1.6338   67.307   2.9460   93.659   3.6680   82.024   1.7958   96.755   1.8955 -14.73117 2.611111 
1 1 1  -19    6    7 f  172.425   1.8149  297.344   4.4186  304.269   9.1914  290.934   8.5094  174.353   2.6359  170.498   2.4955 3.855499 3.629758 
1 1 1  -19    6    8 o  122.716   1.5869  150.714   2.7524  151.677   5.4098  149.717   5.6033  123.117   2.1970  122.315   2.2905 0.8015442 3.173866 
1 1 1  -19    6    9 o  283.390   3.2058  769.641   10.718  913.268   34.373  704.560   15.575  301.508   5.7001  265.273   2.9357 36.23459 6.411668 
1 1 1  -19    6   10 o  229.780   2.9117  503.827   7.4829  597.169   25.780  465.653   10.543  243.866   5.2857  215.695   2.4440 28.17130 5.823407 
1 1 1  -19    6   11 o  235.774   2.3176  548.498   7.6134  650.434   17.556  470.446   13.443  254.808   3.4450  216.740   3.1012 38.06750 4.635269 
1 1 1  -19    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    6   13 o  107.838   1.8884  116.242   2.8760  122.352   5.9965  110.610   5.5265  110.555   2.7120  105.120   2.6287 5.435028 3.776895 
1 1 1  -19    6   14 o  176.192   2.8551  310.837   10.061  310.837   10.061  ?   ?   176.192   2.8551  ?   ?       ?      ? 
1 1 1  -19    6   15 o  218.520   2.3173  477.610   7.1503  510.640   14.933  447.264   13.720  225.752   3.3074  211.287   3.2467 14.46542 4.634608 
1 1 1  -19    6   16 o   86.387   1.9825   0.0000   0.0000  ?   ?    74.683   3.4253  ?   ?    86.387   1.9825      ?      ? 
1 1 1  -19    6   17 o  155.649   1.7558  241.330   3.8465  268.477   8.3190  217.983   7.1547  163.744   2.5402  147.553   2.4244 16.19093 3.511505 
1 1 1  -19    6   18 f   52.843   1.8312   0.0000   0.0000  ?   ?    27.946   1.9354  ?   ?    52.843   1.8312      ?      ? 
1 1 1  -19    6   19 o   12.809   3.4798   1.0842   0.8701   1.4100   1.9968   0.8325   1.5421   13.917   5.2534   11.701   4.5647 2.216066 6.959507 
1 1 1  -19    6   20 o   49.117   2.0041   24.140   1.3895   26.164   2.9123   22.293   2.6573   51.082   2.8506   47.153   2.8177 3.928165 4.008157 
1 1 1  -19    6   21 o  164.712   2.0721  271.277   4.7813  285.671   10.543  259.332   8.7490  168.651   3.1257  160.773   2.7209 7.878433 4.144104 
1 1 1  -19    6   22 o   58.472   1.4778   34.101   1.2159   39.306   2.6143   29.574   2.2733   62.624   2.0873   54.320   2.0925 8.303463 2.955544 
1 1 1  -19    6   23 o  120.671   1.6308  143.478   2.7304  171.977   6.4174  122.373   4.7524  130.885   2.4515  110.457   2.1512 20.42839 3.261573 
1 1 1  -19    6   24 o   63.241   1.3261   40.125   1.1801   39.616   2.4945   40.581   2.2395   62.851   1.9844   63.631   1.7597 -0.7801781 2.652297 
1 1 1  -19    6   25 o   75.238   1.3645   55.872   1.4304   68.045   3.2993   46.556   2.5252   82.346   2.0033   68.130   1.8532 14.21526 2.729052 
1 1 1  -19    6   26 o   36.935   1.8996   14.140   0.8992   15.449   1.4838   12.125   2.2825   39.235   1.8909   34.634   3.2952 4.601486 3.799162 
1 1 1  -19    6   27 o   93.905   1.5414   87.564   1.9813   81.466   3.3853   96.169   4.7770   90.077   1.8791   97.733   2.4439 -7.655846 3.082800 
1 1 1  -19    6   28 o   23.015   2.9672   5.5299   0.8232   5.5634   1.2687   5.4682   2.3439   23.477   2.7020   22.553   5.2835 0.9240723 5.934320 
1 1 1  -19    6   29 o   23.292   2.0545   5.2844   0.6536   3.8615   1.0906   7.4127   1.6312   19.538   2.7908   27.045   3.0158 -7.506519 4.108953 
1 1 1  -19    6   30 o   69.396   1.7267   49.382   1.5585   51.843   2.5713   45.595   3.9567   71.794   1.7907   66.998   2.9529 4.796593 3.453435 
1 1 1  -19    6   31 o   68.126   1.3378   46.543   1.2823   53.809   2.7587   40.231   2.3962   73.072   1.8876   63.181   1.8963 9.890812 2.675630 
1 1 1  -19    6   32 o   45.659   1.6028   21.394   1.0145   26.170   2.0275   16.610   2.0306   50.894   1.9919   40.425   2.5116 10.46976 3.205566 
1 1 1  -19    6   33 o   43.797   1.5682   19.577   0.9623   16.718   1.9384   22.395   1.9108   40.552   2.3900   47.042   2.0309 -6.489861 3.136379 
1 1 1  -19    6   34 o   53.596   1.4014   28.992   1.0476   30.296   2.3470   27.940   1.8924   54.620   2.1485   52.573   1.7997 2.046986 2.802705 
1 1 1  -19    6   35 o   12.747   3.0832   1.6173   0.6866   2.0797   1.2626   1.0660   1.5053   13.838   4.1973   11.655   4.5174 2.182996 6.166404 
1 1 1  -19    6   36 o   34.154   1.8132   12.017   0.8752   11.969   1.7848   12.064   1.7172   34.064   2.6198   34.243   2.5074 -0.1790810 3.626344 
1 1 1  -19    6   37 o   23.933   2.7703   6.4106   0.8427   7.2008   1.4469   5.3084   2.0183   26.355   2.7450   21.510   4.8128 4.845390 5.540584 
1 1 1  -19    6   38 o   50.931   1.4905   26.203   1.0578   20.945   1.8770   32.993   2.4238   45.189   2.0768   56.673   2.1384 -11.48436 2.980942 
1 1 1  -19    6   39 f   20.335   3.0068   4.7733   0.8324   4.4267   1.5483   5.1763   1.8002   19.628   4.0796   21.042   4.4182 -1.413506 6.013663 
1 1 1  -19    6   40 o   49.526   1.7757   25.859   1.2179   27.310   2.2333   24.118   2.6788   51.347   2.1748   47.706   2.8076 3.641022 3.551390 
1 1 1  -19    6   41 o   40.247   1.9193   17.149   1.0901   15.919   2.0767   18.509   2.2948   38.761   2.6788   41.732   2.7494 -2.971447 3.838658 
1 1 1  -19    7    1 o  127.561   1.5476  160.003   2.7472  195.179   6.3775  133.383   4.8261  139.661   2.2832  115.460   2.0899 24.20111 3.095291 
1 1 1  -19    7    2 o  195.856   2.0843  383.927   5.7708  401.473   11.729  366.932   11.360  200.262   2.9284  191.450   2.9669 8.811356 4.168685 
1 1 1  -19    7    3 o  370.914   3.3992  1379.59   17.827  1368.55   35.156  1390.96   36.167  369.419   4.7583  372.410   4.8558 -2.991150 6.798497 
1 1 1  -19    7    4 o  132.532   1.5963  174.811   2.9584  165.209   5.3606  186.636   6.6017  128.499   2.0859  136.565   2.4171 -8.066193 3.192663 
1 1 1  -19    7    5 o  241.617   2.3710  584.484   8.0955  578.334   15.784  590.960   16.620  240.320   3.2839  242.915   3.4209 -2.594864 4.741994 
1 1 1  -19    7    6 o  149.519   1.7151  223.174   3.6184  206.776   6.8813  241.358   7.6308  143.743   2.3936  155.295   2.4569 -11.55229 3.430101 
1 1 1  -19    7    7 o   70.261   1.2398   49.146   1.2241   58.134   2.6358   41.352   2.2856   76.231   1.7288   64.292   1.7775 11.93866 2.479573 
1 1 1  -19    7    8 o  149.848   1.7103  224.110   3.6085  236.160   7.7384  213.581   6.7615  153.607   2.5189  146.089   2.3142 7.517502 3.420542 
1 1 1  -19    7    9 o  202.181   2.4530  401.425   6.0279  435.446   18.039  384.350   9.0532  208.390   4.3281  195.973   2.3098 12.41766 4.905902 
1 1 1  -19    7   10 o  437.052   4.6399  1874.65   24.127  2068.59   74.775  1782.26   35.620  452.502   8.2625  421.603   4.2243 30.89871 9.279717 
1 1 1  -19    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    7   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    7   14 o  206.790   2.1648  423.661   6.2688  497.989   14.057  363.838   11.314  222.973   3.1523  190.607   2.9679 32.36690 4.329606 
1 1 1  -19    7   15 o   15.656   3.1631   2.3759   0.7117   3.5881   1.8155   1.5944   1.1704   18.560   4.8410   12.751   4.0725 5.808855 6.326202 
1 1 1  -19    7   16 o  191.755   2.9678   0.0000   0.0000  ?   ?   368.326   11.382  ?   ?   191.755   2.9678      ?      ? 
1 1 1  -19    7   17 o   66.971   1.3388   44.576   1.2592   52.642   2.7464   37.746   2.3255   72.527   1.8933   61.414   1.8933 11.11294 2.677552 
1 1 1  -19    7   18 o  146.380   1.7887  213.929   3.6923  234.065   7.8397  196.003   6.9796  152.867   2.5642  139.893   2.4946 12.97415 3.577476 
1 1 1  -19    7   19 o   37.275   1.5023   13.260   0.7476   17.575   1.9968   10.678   1.1950   41.888   2.3835   32.662   1.8294 9.226311 3.004591 
1 1 1  -19    7   20 o   64.983   2.6710   0.0000   0.0000  ?   ?    42.335   3.4714  ?   ?    64.983   2.6710      ?      ? 
1 1 1  -19    7   21 o  170.230   2.0375  288.888   4.8611  317.614   10.798  265.368   8.8412  177.837   3.0359  162.623   2.7183 15.21463 4.075068 
1 1 1  -19    7   22 f   58.365   1.2825   33.385   1.0304   39.985   2.4914   28.729   1.7572   63.168   1.9720   53.561   1.6403 9.606922 2.565083 
1 1 1  -19    7   23 o   85.219   1.4189   72.419   1.7008   80.207   3.6987   65.790   3.1488   89.429   2.0679   81.008   1.9435 8.421494 2.837890 
1 1 1  -19    7   24 o   54.728   1.4433   29.880   1.1105   34.944   2.3992   25.516   2.0675   59.022   2.0325   50.434   2.0497 8.588055 2.886554 
1 1 1  -19    7   25 o   11.761   3.4217   0.4729   0.9162   0.5284   1.8371   0.4178   1.8278   11.864   4.8578   11.659   4.8201 0.2048149 6.843314 
1 1 1  -19    7   26 o   10.222   2.9298   0.4426   0.6612   0.6605   1.3302   0.2273   1.3148   10.680   4.2197   9.7650   4.0657 0.9145117 5.859669 
1 1 1  -19    7   27 o   59.126   1.5748   33.655   1.1816   29.762   1.8063   41.017   3.4161   54.469   1.6581   63.784   2.6778 -9.315365 3.149642 
1 1 1  -19    7   28 o   76.375   1.4397   57.945   1.5074   53.910   2.5835   63.597   3.6188   73.274   1.7629   79.476   2.2767 -6.202560 2.879434 
1 1 1  -19    7   29 o   12.700   3.3992   1.1671   0.7349   0.7434   1.0967   2.0275   2.2272   10.157   3.8758   15.243   5.5855 -5.086343 6.798450 
1 1 1  -19    7   30 o   40.518   1.8609   16.123   0.9865   14.475   1.5636   18.939   2.6726   37.898   2.0630   43.138   3.0978 -5.240562 3.721825 
1 1 1  -19    7   31 o   36.286   1.5226   13.326   0.7539   13.452   1.3117   13.154   1.7725   36.546   1.7946   36.026   2.4601 0.5199776 3.045115 
1 1 1  -19    7   32 o   50.103   1.5491   25.600   1.0725   23.934   2.3869   26.960   1.9476   48.529   2.4593   51.677   1.8845 -3.147427 3.098259 
1 1 1  -19    7   33 o   41.521   1.6562   17.548   0.9640   17.126   2.0675   17.916   1.8063   41.000   2.5213   42.041   2.1483 -1.040840 3.312399 
1 1 1  -19    7   34 o   47.456   1.5253   22.958   1.0024   23.599   1.8125   22.164   2.2426   48.290   1.8767   46.622   2.4051 1.668179 3.050609 
1 1 1  -19    7   35 o   65.977   1.4349   44.131   1.3343   46.863   2.8447   41.718   2.5129   67.859   2.0960   64.095   1.9603 3.763931 2.869833 
1 1 1  -19    7   36 o   17.911   3.0735   3.7034   0.8764   5.5695   1.5084   1.1151   2.0920   23.029   3.2749   12.792   5.2019 10.23683 6.146933 
1 1 1  -19    7   37 o   74.511   1.3328   56.448   1.4027   58.488   2.9153   54.556   2.7034   75.780   1.9235   73.242   1.8455 2.538864 2.665688 
1 1 1  -19    7   38 o   17.943   2.9761   3.6626   0.7479   4.7247   1.6005   2.7310   1.4039   20.477   4.0521   15.408   4.3599 5.069682 5.952178 
1 1 1  -19    7   39 o   24.107   3.0083   6.9151   0.9400   8.5801   1.7050   4.8691   2.0951   28.382   3.0036   19.832   5.2132 8.549938 6.016551 
1 1 1  -19    7   40 o   19.926   3.2147   4.7071   0.8503   4.6080   1.4131   4.8568   2.1350   20.236   3.6226   19.616   5.3116 0.6200447 6.429358 
1 1 1  -19    7   41 f   16.429   3.1294   3.2724   0.7710   4.2578   1.5268   2.2671   1.5575   19.031   4.1274   13.827   4.7050 5.203387 6.258786 
1 1 1  -19    8    1 o  104.236   1.4705  108.680   2.1666  114.278   4.4145  103.284   4.2547  106.872   2.0653  101.600   2.0939 5.271812 2.941042 
1 1 1  -19    8    2 o   69.185   1.1963   47.885   1.1704   47.533   2.3531   48.233   2.3286   68.931   1.7069   69.438   1.6767 -0.5064621 2.392671 
1 1 1  -19    8    3 o  188.399   2.1073  355.273   5.6135  348.693   11.053  362.063   11.406  186.628   2.9612  190.170   2.9990 -3.541382 4.214606 
1 1 1  -19    8    4 o  105.197   1.3569  110.444   1.9989  107.440   3.6680  114.042   4.3930  103.632   1.7697  106.761   2.0574 -3.128792 2.713789 
1 1 1  -19    8    5 o  285.056   3.7385   0.0000   0.0000  ?   ?   814.070   21.314  ?   ?   285.056   3.7385      ?      ? 
1 1 1  -19    8    6 o  200.952   2.1029  402.137   5.8854  425.536   13.317  383.607   10.546  206.140   3.2301  195.763   2.6936 10.37724 4.205846 
1 1 1  -19    8    7 o   16.727   2.6836   2.8513   0.7134   0.5560   1.4408   5.1026   1.4131   10.880   4.3600   22.574   3.1300 -11.69360 5.367191 
1 1 1  -19    8    8 o  157.901   1.8004  249.668   4.0100  223.943   7.8459  276.563   8.2022  149.573   2.6228  166.229   2.4671 -16.65590 3.600784 
1 1 1  -19    8    9 o  260.355   2.9898  689.248   9.8609  643.783   26.355  716.430   15.756  253.220   5.2039  267.490   2.9452 -14.26971 5.979540 
1 1 1  -19    8   10 o  316.043   3.4133  978.554   13.259  1082.31   39.236  925.596   20.026  328.099   5.9792  303.987   3.2940 24.11206 6.826512 
1 1 1  -19    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    8   12 o  152.201   3.0599  231.957   9.3143  231.957   9.3143  ?   ?   152.201   3.0599  ?   ?       ?      ? 
1 1 1  -19    8   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    8   14 o  128.868   1.7221  165.896   3.1087  170.505   6.8137  162.029   5.7170  130.501   2.6106  127.235   2.2466 3.265442 3.444199 
1 1 1  -19    8   15 o  136.206   1.6822  180.807   3.1634  239.057   7.5817  139.103   5.4282  154.528   2.4532  117.884   2.3024 36.64413 3.364367 
1 1 1  -19    8   16 o   64.221   1.4459   40.212   1.2726   49.167   3.1304   34.078   2.1443   70.085   2.2333   58.357   1.8372 11.72832 2.891842 
1 1 1  -19    8   17 o   21.774   2.7555   4.7656   0.8058   8.1992   1.9200   2.2825   1.3885   28.599   3.3568   14.948   4.3707 13.65031 5.511032 
1 1 1  -19    8   18 o   26.184   2.3876   0.0000   0.0000  ?   ?    6.8659   1.2503  ?   ?    26.184   2.3876      ?      ? 
1 1 1  -19    8   19 o  159.963   2.6183  241.580   4.9366  303.768   16.110  214.103   7.1178  173.732   4.6363  146.193   2.4344 27.53923 5.236568 
1 1 1  -19    8   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    8   21 o  162.629   1.9213  264.131   4.3984  291.745   9.5048  240.347   8.1869  170.487   2.7875  154.771   2.6448 15.71584 3.842595 
1 1 1  -19    8   22 o   48.684   1.4648   23.813   1.0052   25.614   1.9876   21.971   2.0337   50.556   1.9657   46.812   2.1722 3.744503 2.929557 
1 1 1  -19    8   23 o   67.685   1.4283   45.660   1.3520   57.065   2.9522   36.022   2.4945   75.441   1.9566   59.928   2.0812 15.51295 2.856535 
1 1 1  -19    8   24 o   60.120   1.4807   35.898   1.2472   43.033   2.7771   30.081   2.2641   65.485   2.1204   54.755   2.0674 10.72958 2.961492 
1 1 1  -19    8   25 o   57.172   1.5064   32.665   1.2105   30.413   2.2364   35.322   2.6388   55.045   2.0314   59.299   2.2250 -4.254314 3.012896 
1 1 1  -19    8   26 o   47.959   1.6666   22.887   1.0666   21.888   1.7603   24.422   2.7064   46.697   1.8848   49.222   2.7492 -2.525471 3.333232 
1 1 1  -19    8   27 o   37.889   1.8755   14.286   0.9806   13.062   1.6988   15.956   2.3194   36.027   2.3577   39.752   2.9173 -3.724522 3.750931 
1 1 1  -19    8   28 o   62.847   1.5482   39.235   1.3160   36.821   2.2057   42.805   3.2625   60.544   1.8216   65.149   2.5038 -4.605091 3.096330 
1 1 1  -19    8   29 o   38.858   1.6685   15.047   0.9070   12.623   1.6312   18.082   2.0429   35.384   2.3051   42.333   2.4129 -6.948990 3.336969 
1 1 1  -19    8   30 o   14.368   3.1686   1.8236   0.8300   3.2195   1.2964  -0.6605   2.3071   17.376   3.8332   11.360   5.0466 6.016614 6.337268 
1 1 1  -19    8   31 o   63.086   1.7623   40.721   1.4900   42.378   2.5467   38.385   3.5912   64.814   1.9646   61.359   2.9264 3.455143 3.524689 
1 1 1  -19    8   32 o   48.749   1.8206   24.068   1.1973   23.455   2.0214   24.960   2.9368   48.138   2.0996   49.361   2.9749 -1.222687 3.641144 
1 1 1  -19    8   33 o   34.269   1.7299   11.971   0.8332   10.131   1.6159   13.928   1.7203   31.518   2.5634   37.019   2.3235 -5.501543 3.459762 
1 1 1  -19    8   34 o   74.117   1.3613   55.300   1.4189   62.276   3.0904   49.379   2.6235   78.389   1.9712   69.845   1.8781 8.543945 2.722673 
1 1 1  -19    8   35 o   30.730   2.0781   9.7608   0.8979   9.4710   1.6773   10.095   1.9323   30.300   2.7678   31.160   3.1006 -0.8602753 4.156245 
1 1 1  -19    8   36 o   40.849   1.7016   17.093   0.9742   13.809   1.8278   20.840   2.0859   36.619   2.4957   45.079   2.3136 -8.459469 3.403151 
1 1 1  -19    8   37 o   15.648   3.4327   2.7720   0.8688   1.9169   1.9599   3.4529   1.5606   13.912   5.2149   17.385   4.4654 -3.472886 6.865474 
1 1 1  -19    8   38 o   19.160   3.0498   4.1704   0.8461   2.4914   1.6036   6.0457   1.7910   14.743   4.7727   23.578   3.7980 -8.834963 6.099508 
1 1 1  -19    8   39 o   37.406   1.5595   14.425   0.8220   15.781   1.7603   13.237   1.5421   39.020   2.2556   35.793   2.1543 3.227478 3.119050 
1 1 1  -19    8   40 o   13.149   3.3174   1.6112   0.8727  -0.0338   1.7050   3.3362   1.7879   9.8623   4.3652   16.436   4.9967 -6.573296 6.634858 
1 1 1  -19    8   41 o   10.091   3.2404  -0.4278   0.9952  -1.1274   1.8371   0.3994   2.1719   8.8717   4.1535   11.311   4.9748 -2.439599 6.480713 
1 1 1  -19    9    1 f   71.891   1.2242   51.467   1.2389   47.257   2.3071   56.350   2.6757   68.731   1.6783   75.051   1.7826 -6.320030 2.448370 
1 1 1  -19    9    2 o  134.235   1.6824  180.193   3.1917  172.314   6.2116  188.519   6.5649  131.220   2.3669  137.250   2.3916 -6.030426 3.364756 
1 1 1  -19    9    3 o  161.950   1.8263  260.775   4.1271  280.818   9.3112  244.820   7.4127  167.490   2.7796  156.409   2.3697 11.08133 3.652624 
1 1 1  -19    9    4 o   55.712   1.3941   31.167   1.0928   27.921   2.2057   34.354   2.1658   52.825   2.0877   58.599   1.8479 -5.773735 2.788103 
1 1 1  -19    9    5 o   84.845   1.3091   72.013   1.5703   74.653   3.1795   69.436   3.1027   86.382   1.8404   83.309   1.8622 3.073013 2.618154 
1 1 1  -19    9    6 o   48.598   1.3201   23.514   0.8984   25.040   1.9907   22.260   1.6374   50.026   1.9896   47.170   1.7356 2.855766 2.640243 
1 1 1  -19    9    7 o  129.620   2.1365   0.0000   0.0000  ?   ?   168.124   5.5388  ?   ?   129.620   2.1365      ?      ? 
1 1 1  -19    9    8 o  140.794   2.3390   0.0000   0.0000  ?   ?   198.390   6.5864  ?   ?   140.794   2.3390      ?      ? 
1 1 1  -19    9    9 o  105.760   3.1923  112.023   6.7523  112.023   6.7523  ?   ?   105.760   3.1923  ?   ?       ?      ? 
1 1 1  -19    9   10 o  203.356   4.0976   0.0000   0.0000  ?   ?   414.572   16.666  ?   ?   203.356   4.0976      ?      ? 
1 1 1  -19    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19    9   13 o   90.204   1.8305   0.0000   0.0000  ?   ?    81.411   3.3024  ?   ?    90.204   1.8305      ?      ? 
1 1 1  -19    9   14 o  107.246   1.6030  111.282   2.3512  144.961   5.8614   88.722   3.9260  120.336   2.4354   94.156   2.0848 26.18008 3.205911 
1 1 1  -19    9   15 o   77.677   1.9201   0.0000   0.0000  ?   ?    60.380   2.9829  ?   ?    77.677   1.9201      ?      ? 
1 1 1  -19    9   16 o  141.366   1.7056  194.079   3.3179  262.524   8.0517  146.107   5.6433  161.924   2.4863  120.808   2.3356 41.11639 3.411248 
1 1 1  -19    9   17 o  143.159   1.8209  202.621   3.6393  237.069   8.3036  175.743   6.4788  153.841   2.6988  132.476   2.4453 21.36447 3.641806 
1 1 1  -19    9   18 o   97.789   1.4901   94.838   2.0363  106.285   4.6019   85.752   3.6526  103.025   2.2334   92.554   1.9732 10.47166 2.980197 
1 1 1  -19    9   19 o   65.704   1.5568   43.244   1.4451   46.120   2.9307   40.446   2.8508   67.862   2.1593   63.547   2.2431 4.315056 3.113516 
1 1 1  -19    9   20 o   44.140   1.8017   19.496   1.1125   19.989   2.4515   19.086   2.0367   44.640   2.7458   43.639   2.3336 1.001335 3.603492 
1 1 1  -19    9   21 o   29.400   2.1530   8.4689   0.8580   12.945   2.0582   5.2685   1.4715   35.906   2.8661   22.894   3.2137 13.01197 4.306071 
1 1 1  -19    9   22 o   86.209   1.6677   72.279   1.9711   92.845   4.8691   58.291   3.3116   96.176   2.5314   76.243   2.1717 19.93232 3.335307 
1 1 1  -19    9   23 f  105.088   2.3328   0.0000   0.0000  ?   ?   110.862   4.9029  ?   ?   105.088   2.3328      ?      ? 
1 1 1  -19    9   24 o   94.860   1.5380   87.804   2.0058  111.501   4.9029   71.396   3.3946  105.363   2.3267   84.358   2.0120 21.00512 3.075961 
1 1 1  -19    9   25 o   47.010   1.7302   22.499   1.1271   25.286   2.1258   19.354   2.3992   50.180   2.1182   43.840   2.7363 6.339973 3.460395 
1 1 1  -19    9   26 o   68.018   1.5194   47.056   1.3563   49.115   2.2548   43.948   3.4038   69.983   1.6110   66.053   2.5765 3.929276 3.038723 
1 1 1  -19    9   27 o   77.418   1.4881   60.864   1.5479   63.790   2.6604   56.792   3.7018   79.740   1.6681   75.096   2.4647 4.643890 2.976132 
1 1 1  -19    9   28 o   13.595   3.0190   1.6835   0.7273   2.7679   1.1950  -0.0031   1.8586   16.164   3.7634   11.025   4.7217 5.138393 6.038038 
1 1 1  -19    9   29 o   38.278   1.9076   14.480   0.9466   13.425   1.4961   16.297   2.5774   36.517   2.0484   40.039   3.2187 -3.521496 3.815210 
1 1 1  -19    9   30 o  120.614   1.8004  145.644   2.8559  139.819   4.6326  155.007   7.4465  117.806   1.9662  123.422   3.0167 -5.615868 3.600876 
1 1 1  -19    9   31 o   85.200   1.6040   73.289   1.8419   72.502   3.1181   74.425   4.5005   84.815   1.8382   85.585   2.6293 -0.7690201 3.208085 
1 1 1  -19    9   32 o   32.165   1.9208   10.660   0.8503   11.412   1.5421   9.7352   1.8954   33.535   2.2993   30.796   3.0774 2.739412 3.841511 
1 1 1  -19    9   33 o   38.190   1.8516   14.949   0.9274   15.148   1.5268   14.641   2.3624   38.687   1.9732   37.693   3.1337 0.9939766 3.703184 
1 1 1  -19    9   34 o   53.815   1.4396   29.103   1.0839   32.993   2.4392   25.992   1.9507   56.980   2.1404   50.651   1.9256 6.328442 2.879117 
1 1 1  -19    9   35 o   12.360   3.1828   1.4142   0.7342   1.8586   1.4223   0.9400   1.5176   13.322   4.4962   11.398   4.5061 1.923491 6.365568 
1 1 1  -19    9   36 o   11.539   3.0502   1.0131   0.7077   2.0521   1.4930   0.0768   1.3455   13.787   4.6065   9.2916   3.9995 4.495335 6.100470 
1 1 1  -19    9   37 o   37.662   1.9366   14.857   0.9868   15.418   1.7142   14.094   2.3255   38.761   2.2112   36.564   3.1801 2.197510 3.873282 
1 1 1  -19    9   38 o   25.105   2.6571   6.8130   0.8982   4.7462   1.5974   9.4679   2.0521   20.511   4.0379   29.698   3.4549 -9.187029 5.314254 
1 1 1  -19    9   39 o   14.189   3.4857   2.2813   0.8690   2.7924   1.7019   1.7480   1.7756   15.320   4.9126   13.058   4.9465 2.262412 6.971486 
1 1 1  -19    9   40 o   32.019   2.0785   10.952   0.9378   9.6584   1.8248   12.319   1.9292   30.002   3.0410   34.036   2.8341 -4.033510 4.156921 
1 1 1  -19    9   41 o   49.159   2.2632   26.190   1.4557   25.590   2.3777   27.138   3.7540   49.327   2.4102   48.991   3.8313 0.3356361 4.526328 
1 1 1  -19   10    1 o  206.213   2.1701  425.826   6.3264  442.211   12.746  409.678   12.561  210.156   3.0324  202.271   3.1051 7.884171 4.340197 
1 1 1  -19   10    2 o  241.427   2.3507  583.259   8.0124  598.093   16.702  569.582   15.400  244.364   3.4175  238.489   3.2286 5.875092 4.701453 
1 1 1  -19   10    3 o  306.953   2.9441  944.900   12.771  975.838   25.378  913.557   25.710  312.030   4.0666  301.875   4.2583 10.15466 5.888128 
1 1 1  -19   10    4 o   57.535   1.2754   32.415   1.0120   38.916   2.4330   27.786   1.7326   62.366   1.9506   52.703   1.6438 9.663540 2.550828 
1 1 1  -19   10    5 o   78.063   1.7355   0.0000   0.0000  ?   ?    60.964   2.7095  ?   ?    78.063   1.7355      ?      ? 
1 1 1  -19   10    6 o  171.557   2.6788   0.0000   0.0000  ?   ?   294.620   9.1914  ?   ?   171.557   2.6788      ?      ? 
1 1 1  -19   10    7 o  123.148   1.4509  151.860   2.5243  145.438   5.0842  158.193   5.0135  120.558   2.1086  125.738   1.9936 -5.179764 2.901850 
1 1 1  -19   10    8 o  183.266   2.4095  330.192   5.1702  354.542   16.269  318.849   7.5786  188.028   4.3263  178.503   2.1228 9.525391 4.819045 
1 1 1  -19   10    9 o  169.226   2.1574  275.201   4.2521  320.283   13.809  255.142   6.1440  178.764   3.8623  159.687   1.9238 19.07697 4.314838 
1 1 1  -19   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   10   11 o  148.720   1.9459  219.239   4.0402  245.634   9.1699  198.451   7.2223  156.633   2.9272  140.807   2.5646 15.82516 3.891739 
1 1 1  -19   10   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   10   13 o  205.033   2.0332  417.484   5.8514  482.734   12.918  363.454   10.697  219.550   2.9419  190.517   2.8073 29.03323 4.066383 
1 1 1  -19   10   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   10   15 o  122.680   1.6094  140.540   2.6137  210.466   7.2161  100.829   4.0980  144.987   2.4885  100.373   2.0414 44.61417 3.218718 
1 1 1  -19   10   16 o   78.929   1.9227   0.0000   0.0000  ?   ?    62.346   3.0351  ?   ?    78.929   1.9227      ?      ? 
1 1 1  -19   10   17 o   97.551   1.5088   95.049   2.0726  109.293   4.3715   82.207   3.9414  104.487   2.0919   90.615   2.1748 13.87164 3.017541 
1 1 1  -19   10   18 o  117.760   1.7193  137.838   2.8418  163.532   6.2300  116.287   5.2255  127.772   2.4379  107.747   2.4249 20.02507 3.438542 
1 1 1  -19   10   19 o   65.462   1.7513   42.042   1.5909   53.496   3.7355   33.546   2.7709   73.060   2.5565   57.863   2.3944 15.19710 3.502680 
1 1 1  -19   10   20 o   93.866   1.4861   85.263   1.9076  122.484   4.6817   59.667   3.2195  110.562   2.1172   77.170   2.0859 33.39217 2.972177 
1 1 1  -19   10   21 o  142.393   1.8551  203.587   3.7274  223.559   7.5940  184.335   7.3206  149.270   2.5437  135.515   2.7010 13.75447 3.710248 
1 1 1  -19   10   22 o   98.679   1.6015   98.350   2.2132  112.801   4.3899   83.657   4.4636  106.065   2.0694   91.293   2.4447 14.77232 3.202961 
1 1 1  -19   10   23 o  115.200   1.6880  130.752   2.7027  161.861   6.3099  107.443   4.7278  126.941   2.4854  103.459   2.2849 23.48143 3.376035 
1 1 1  -19   10   24 o   88.170   1.4969   77.435   1.8537   89.841   4.0704   67.062   3.4038   94.599   2.1514   81.741   2.0820 12.85777 2.993888 
1 1 1  -19   10   25 o   54.017   1.4639   29.325   1.0488   29.424   1.7418   29.175   2.6358   54.176   1.6076   53.859   2.4469 0.3175583 2.927755 
1 1 1  -19   10   26 o   67.404   1.3194   46.199   1.2230   50.587   2.2333   40.888   2.7034   71.025   1.5722   63.783   2.1192 7.242641 2.638718 
1 1 1  -19   10   27 o   62.182   1.4697   38.993   1.2580   39.841   2.2364   37.902   2.8754   63.000   1.7749   61.363   2.3429 1.637558 2.939338 
1 1 1  -19   10   28 o   16.925   2.9272   2.8040   0.7075   1.2564   1.1643   5.2009   1.8033   11.667   4.0612   22.183   4.2167 -10.51604 5.854361 
1 1 1  -19   10   29 o   56.228   1.4483   32.190   1.1134   34.413   1.9876   29.359   2.5313   58.521   1.6982   53.935   2.3466 4.585342 2.896635 
1 1 1  -19   10   30 o   69.407   1.7183   48.137   1.5363   46.323   2.4361   51.235   4.1595   67.842   1.7954   70.972   2.9304 -3.129158 3.436666 
1 1 1  -19   10   31 o   75.512   1.6836   59.188   1.6838   65.397   2.9030   50.614   4.0090   80.557   1.8019   70.467   2.8445 10.08974 3.367214 
1 1 1  -19   10   32 o   75.054   1.7158   58.031   1.6673   60.638   2.7341   53.957   4.2731   77.532   1.7632   72.576   2.9439 4.956566 3.431553 
1 1 1  -19   10   33 o   31.790   2.3518   10.103   1.0241   7.6616   1.7172   13.710   2.5375   27.252   3.1507   36.329   3.4924 -9.076468 4.703571 
1 1 1  -19   10   34 o   37.367   2.2395   14.613   1.0495   15.022   1.6620   13.913   2.8477   38.434   2.1621   36.300   3.9225 2.133316 4.478903 
1 1 1  -19   10   35 o   47.910   1.5893   23.434   1.0759   24.902   2.2118   22.045   2.0951   49.373   2.2399   46.447   2.2554 2.925270 3.178681 
1 1 1  -19   10   36 o   14.448   3.3295   2.0368   0.8416   0.5530   1.5237   3.8676   1.8801   10.624   4.3971   18.272   5.0008 -7.647413 6.659061 
1 1 1  -19   10   37 o   10.551   3.0252   0.5723   0.7301  -0.1782   1.4899   1.2933   1.4316   9.2790   4.0972   11.823   4.4519 -2.544382 6.050337 
1 1 1  -19   10   38 o   15.623   3.5738   2.8508   0.9208   3.3761   1.6742   2.2088   2.0459   16.905   4.7540   14.340   5.3375 2.564919 7.147665 
1 1 1  -19   10   39 o   27.947   2.4528   8.3588   0.9584   7.2714   1.7172   9.7321   2.1688   26.014   3.3006   29.880   3.6292 -3.865793 4.905615 
1 1 1  -19   10   40 f   24.417   2.5606   6.7323   0.8340   8.3896   1.6558   5.0504   1.6804   28.012   2.9555   20.822   4.1824 7.189964 5.121277 
1 1 1  -19   10   41 o   16.447   4.3555   3.5577   1.4137   5.3791   2.9860   1.9200   2.6849   19.087   6.5146   13.807   5.7830 5.280590 8.711044 
1 1 1  -19   11    1 o  177.419   1.9053  314.681   4.7731  328.609   9.9656  301.879   9.1607  181.178   2.7502  173.661   2.6375 7.517395 3.810538 
1 1 1  -19   11    2 o  182.812   1.8888  334.558   4.8828  331.871   9.8120  337.219   9.7198  182.079   2.6944  183.544   2.6478 -1.464554 3.777668 
1 1 1  -19   11    3 o  165.376   1.7437  273.872   4.0713  278.366   7.9288  269.129   8.3681  166.776   2.3771  163.975   2.5516 2.800568 3.487321 
1 1 1  -19   11    4 o   66.997   1.2140   44.922   1.1497   46.273   2.2886   43.558   2.3101   68.011   1.6826   65.984   1.7505 2.026947 2.428037 
1 1 1  -19   11    5 o   74.766   1.2379   54.957   1.2819   64.632   3.0259   47.846   2.2241   80.373   1.8824   69.158   1.6080 11.21510 2.475716 
1 1 1  -19   11    6 o   25.454   1.9092   6.4795   0.6866   6.1778   1.3302   6.8014   1.4193   24.842   2.6773   26.065   2.7225 -1.223221 3.818370 
1 1 1  -19   11    7 f   55.564   1.2067   30.898   0.9477   32.004   1.8924   29.789   1.8985   56.560   1.6729   54.567   1.7396 1.993206 2.413437 
1 1 1  -19   11    8 o  269.287   3.1621  699.384   9.6833  803.942   32.345  654.707   13.821  282.842   5.7179  255.732   2.7022 27.11078 6.324234 
1 1 1  -19   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   11   10 o  167.214   2.6896   0.0000   0.0000  ?   ?   279.890   8.9948  ?   ?   167.214   2.6896      ?      ? 
1 1 1  -19   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   11   12 o  180.286   2.9163   0.0000   0.0000  ?   ?   325.478   10.515  ?   ?   180.286   2.9163      ?      ? 
1 1 1  -19   11   13 o  175.753   1.9511  306.061   4.8027  368.191   10.712  255.566   8.7060  191.749   2.7932  159.758   2.7248 31.99112 3.902122 
1 1 1  -19   11   14 o  116.397   1.6369  136.175   2.6791  150.212   5.2900  121.771   5.4282  122.507   2.1591  110.287   2.4610 12.22009 3.273812 
1 1 1  -19   11   15 o  179.993   2.2580  319.059   5.6591  396.380   13.074  260.051   9.9778  198.879   3.2870  161.107   3.0967 37.77179 4.515960 
1 1 1  -19   11   16 o   80.989   1.5338   65.443   1.7395   80.634   3.7386   52.224   3.2532   89.753   2.0827   72.225   2.2522 17.52761 3.067571 
1 1 1  -19   11   17 o   82.209   1.4110   66.508   1.6086   88.842   3.7018   49.346   2.8447   94.209   1.9647   70.209   2.0259 23.99997 2.822050 
1 1 1  -19   11   18 o   29.248   2.1329   8.1345   0.8301   11.041   2.2426   6.4266   1.3179   33.171   3.3803   25.325   2.6019 7.845987 4.265706 
1 1 1  -19   11   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   11   20 o   41.513   1.4270   16.393   0.7804   28.290   2.0275   8.9487   1.2687   53.143   1.9076   29.883   2.1229 23.26009 2.854039 
1 1 1  -19   11   21 o  109.015   1.5898  117.906   2.4150  152.239   5.4006   90.135   4.3684  123.226   2.1913   94.804   2.3039 28.42163 3.179598 
1 1 1  -19   11   22 o   55.939   1.4888   30.983   1.1572   35.224   2.6849   27.771   2.0337   59.247   2.2659   52.632   1.9320 6.615089 2.977699 
1 1 1  -19   11   23 o   87.227   1.4848   75.499   1.7960   83.746   4.1748   69.274   3.1519   91.335   2.2855   83.119   1.8960 8.215538 2.969530 
1 1 1  -19   11   24 o   72.473   1.4965   51.615   1.5046   65.504   3.5389   41.343   2.6173   80.765   2.1909   64.181   2.0390 16.58324 2.992927 
1 1 1  -19   11   25 o   63.397   1.4428   41.585   1.1970   46.427   2.0398   34.707   2.8969   68.061   1.4985   58.734   2.4661 9.326736 2.885699 
1 1 1  -19   11   26 f   16.546   2.4935   2.6313   0.6941   5.8737   1.5022  -0.1536   1.2902   24.102   3.1163   8.9893   3.8934 15.11321 4.986991 
1 1 1  -19   11   27 o  115.521   1.8907  135.475   2.8666  138.452   4.7309  130.898   7.2745  117.365   2.0155  113.678   3.1996 3.686829 3.781469 
1 1 1  -19   11   28 f   66.134   1.5348   44.590   1.3269   46.571   2.1965   41.567   3.3515   68.114   1.6124   64.153   2.6121 3.960709 3.069692 
1 1 1  -19   11   29 o   51.027   1.5268   25.956   1.0109   25.024   1.6159   27.513   2.7003   49.909   1.6188   52.145   2.5892 -2.235909 3.053607 
1 1 1  -19   11   30 o  102.017   1.5978  104.967   2.2111  103.843   3.7816  106.549   5.3238  101.534   1.8622  102.499   2.5970 -0.9651489 3.195661 
1 1 1  -19   11   31 o   73.861   1.4949   55.744   1.5102   59.489   2.6972   50.980   3.4314   76.836   1.7552   70.886   2.4204 5.949730 2.989804 
1 1 1  -19   11   32 o   66.424   1.5329   45.011   1.3928   46.879   2.4637   42.581   3.2041   68.153   1.8075   64.694   2.4763 3.459023 3.065839 
1 1 1  -19   11   33 f   12.632   3.2904   1.4260   0.7677   1.1858   1.4008   1.7172   1.6988   11.784   4.4105   13.480   4.8841 -1.695177 6.580771 
1 1 1  -19   11   34 o   62.739   1.5945   40.240   1.3461   40.854   2.2948   39.368   3.2563   63.531   1.8060   61.947   2.6283 1.583267 3.189001 
1 1 1  -19   11   35 o   10.104   3.1403  -0.5830   0.9168  -1.9722   1.8616   0.7649   1.8063   8.5064   4.0402   11.702   4.8086 -3.195984 6.280553 
1 1 1  -19   11   36 o   34.421   2.0133   12.488   0.9564   14.761   1.8463   10.045   1.9845   37.891   2.4363   30.951   3.2059 6.940771 4.026577 
1 1 1  -19   11   37 o   25.931   3.0103   7.5411   1.0646   8.4603   2.0797   6.5771   2.1811   27.999   3.7139   23.863   4.7385 4.136526 6.020529 
1 1 1  -19   11   38 o   27.441   2.5536   8.1655   0.9726   8.1961   2.1780   8.1408   1.7572   27.245   3.9971   27.636   3.1791 -0.3909740 5.107207 
1 1 1  -19   11   39 f   16.000   3.5216   2.9325   0.8575   4.3530   2.1381   1.9814   1.4316   18.702   5.4093   13.299   4.5107 5.403291 7.043251 
1 1 1  -19   11   40 o   21.200   3.3351   5.5847   1.0170   7.4465   1.9077   3.4591   2.1780   25.926   3.6792   16.474   5.5639 9.451645 6.670284 
1 1 1  -19   12    1 o   79.799   1.2571   63.769   1.4140   62.368   2.9430   65.065   2.7218   78.953   1.8638   80.646   1.6875 -1.692886 2.514201 
1 1 1  -19   12    2 f  310.562   2.8237  964.021   12.363  906.292   23.316  1029.18   26.315  300.714   3.8768  320.410   4.1064 -19.69580 5.647350 
1 1 1  -19   12    3 f  147.956   1.7200  219.040   3.5969  215.986   7.0318  222.238   7.3636  146.903   2.3934  149.009   2.4708 -2.106674 3.439947 
1 1 1  -19   12    4 o   71.282   1.2688   50.258   1.2650   58.515   2.8570   43.696   2.2702   76.476   1.8679   66.089   1.7175 10.38702 2.537516 
1 1 1  -19   12    5 o   47.492   1.2381   22.622   0.8278   25.362   1.6712   19.931   1.6404   50.351   1.6595   44.633   1.8377 5.717731 2.476125 
1 1 1  -19   12    6 o  113.979   1.5136  129.760   2.4346  142.777   5.0903  117.826   4.6664  119.449   2.1308  108.510   2.1502 10.93846 3.027121 
1 1 1  -19   12    7 o   78.760   1.3223   61.612   1.4598   68.168   3.2440   56.248   2.6542   82.540   1.9651   74.981   1.7699 7.558540 2.644682 
1 1 1  -19   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   12   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   12   12 o  101.582   1.4834  101.019   2.0891  128.111   4.9306   81.101   3.6250  113.140   2.1790   90.024   2.0133 23.11544 2.966711 
1 1 1  -19   12   13 o  166.649   2.9273   0.0000   0.0000  ?   ?   278.160   9.7567  ?   ?   166.649   2.9273      ?      ? 
1 1 1  -19   12   14 f  174.273   2.0369  293.652   4.8544  388.442   12.113  230.258   8.1009  196.909   3.0758  151.638   2.6711 45.27092 4.073718 
1 1 1  -19   12   15 o   82.121   1.4205   67.457   1.6487   71.147   3.3792   63.941   3.2195   84.313   2.0039   79.929   2.0139 4.384605 2.841091 
1 1 1  -19   12   16 o   13.172   3.2024   1.5675   0.7094   1.7848   1.6343   1.4008   1.2534   13.995   4.8173   12.349   4.2207 1.645531 6.404733 
1 1 1  -19   12   17 o  214.881   2.3165  450.894   6.8640  575.155   16.592  363.215   11.707  239.428   3.4649  190.334   3.0755 49.09412 4.632935 
1 1 1  -19   12   18 o   67.984   1.6448   44.423   1.5118   68.518   3.7878   28.419   2.5160   82.706   2.2899   53.262   2.3619 29.44419 3.289690 
1 1 1  -19   12   19 o   40.678   2.5526   0.0000   0.0000  ?   ?    16.592   2.0767  ?   ?    40.678   2.5526      ?      ? 
1 1 1  -19   12   20 o  141.686   1.7779  198.457   3.5132  250.036   7.9903  157.984   6.2699  157.875   2.5306  125.497   2.4980 32.37726 3.555840 
1 1 1  -19   12   21 o   77.601   1.5182   59.923   1.6507   66.380   3.6772   54.663   2.9952   81.355   2.2600   73.847   2.0280 7.507164 3.036466 
1 1 1  -19   12   22 o   20.991   2.7613   4.5508   0.7984   4.2209   1.6589   4.8568   1.5391   20.039   4.2663   21.943   3.5069 -1.904106 5.522629 
1 1 1  -19   12   23 o   67.614   1.3444   44.827   1.2598   57.216   2.9768   35.737   2.1842   75.526   1.9707   59.702   1.8293 15.82448 2.688825 
1 1 1  -19   12   24 o   67.082   1.4156   44.981   1.3221   46.943   2.9829   43.420   2.3747   68.368   2.1815   65.796   1.8045 2.571190 2.831156 
1 1 1  -19   12   25 o   33.654   1.8411   11.759   0.8013   13.016   1.3425   9.8980   1.9876   36.012   1.8639   31.295   3.1755 4.716642 3.682140 
1 1 1  -19   12   26 o   48.640   1.6559   24.152   1.0889   25.998   1.9108   21.707   2.5313   50.886   1.8775   46.393   2.7281 4.492630 3.311740 
1 1 1  -19   12   27 o   51.278   1.2910   26.824   0.9133   30.631   1.7172   22.499   1.9507   55.256   1.5539   47.300   2.0621 7.956684 2.582005 
1 1 1  -19   12   28 o   98.864   1.9088  100.294   2.3426  104.076   3.6772   93.656   6.4543  101.767   1.8067   95.960   3.3630 5.807289 3.817567 
1 1 1  -19   12   29 o   72.010   1.5013   51.012   1.3787   47.530   2.1443   57.284   3.8615   68.788   1.5586   75.231   2.5664 -6.442924 3.002617 
1 1 1  -19   12   30 o   31.228   2.5885   10.099   1.0333   10.282   1.6589   9.7966   2.7402   31.827   2.6060   30.629   4.4732 1.198095 5.176962 
1 1 1  -19   12   31 o   65.712   1.6335   43.753   1.4293   43.616   2.3839   43.957   3.5697   65.759   1.8126   65.665   2.7181 0.9398651E-01 3.267029 
1 1 1  -19   12   32 o   68.744   1.7199   47.858   1.5420   47.152   2.4975   48.998   4.0305   68.337   1.8274   69.151   2.9142 -0.8143005 3.439784 
1 1 1  -19   12   33 o   29.511   2.5777   9.0870   1.0389   9.0347   1.8063   9.1576   2.4453   29.600   3.0513   29.422   4.1555 0.1773109 5.155435 
1 1 1  -19   12   34 o   24.089   3.0335   6.2362   0.9204   5.9935   1.4715   6.6417   2.4576   24.048   3.0595   24.131   5.2391 -0.8362770E-01 6.067007 
1 1 1  -19   12   35 o   61.776   1.8346   39.932   1.4569   41.988   2.3808   36.689   3.7540   64.304   1.8512   59.248   3.1680 5.056343 3.669250 
1 1 1  -19   12   36 o   30.433   2.2915   9.2468   0.9190   7.5264   1.4469   12.242   2.5190   26.976   2.6819   33.890   3.7165 -6.914557 4.583097 
1 1 1  -19   12   37 o   22.010   3.2270   5.7520   0.9726   7.3206   1.7756   3.8523   2.1504   26.186   3.3904   17.833   5.4917 8.352890 6.453918 
1 1 1  -19   12   38 o   36.770   1.8289   14.169   0.9420   14.555   1.7664   13.729   2.0183   37.443   2.3588   36.097   2.7956 1.346020 3.657784 
1 1 1  -19   12   39 o   19.873   3.5541   4.8295   0.9844   4.9859   1.6988   4.6141   2.3409   20.759   4.2384   18.987   5.7064 1.772388 7.108267 
1 1 1  -19   12   40 o   9.6100   3.0075  -0.1040   0.8000  -0.6451   1.4438   0.5683   1.7940   8.3307   3.8148   10.889   4.6504 -2.558688 6.014944 
1 1 1  -19   13    1 o  278.467   3.7023   0.0000   0.0000  ?   ?   777.043   20.619  ?   ?   278.467   3.7023      ?      ? 
1 1 1  -19   13    2 o   31.181   1.7583   9.5731   0.7587   13.016   1.7449   6.9243   1.3425   36.062   2.4193   26.301   2.5521 9.760733 3.516574 
1 1 1  -19   13    3 o  159.007   1.8096  252.848   4.0658  240.074   7.8889  266.434   8.3896  154.867   2.5470  163.147   2.5712 -8.279526 3.619138 
1 1 1  -19   13    4 o  142.678   1.7046  203.141   3.4290  189.702   6.4696  218.296   7.2960  137.675   2.3496  147.680   2.4702 -10.00546 3.409180 
1 1 1  -19   13    5 o   98.344   1.5177   95.801   2.0589  104.423   4.8476   89.435   3.5789  102.144   2.3729   94.545   1.8927 7.599815 3.035299 
1 1 1  -19   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   13    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   13   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   13   11 o  237.936   2.4954  565.777   8.3597  595.946   17.931  539.427   15.661  243.840   3.6768  232.031   3.3748 11.80878 4.990819 
1 1 1  -19   13   12 o   50.954   1.4231   26.073   1.0116   25.000   2.2026   26.984   1.8708   49.978   2.2036   51.931   1.8013 -1.953392 2.846130 
1 1 1  -19   13   13 o   19.971   2.8335   4.1840   0.7173   3.6403   1.8924   4.5158   1.1551   18.706   4.9717   21.236   2.7197 -2.529133 5.666951 
1 1 1  -19   13   14 o  174.761   2.0314  302.536   4.9483  341.603   11.323  272.213   8.7890  184.651   3.0662  164.871   2.6654 19.77965 4.062730 
1 1 1  -19   13   15 f   41.271   1.3352   17.059   0.7725   20.573   1.6189   13.852   1.4776   45.341   1.7853   37.201   1.9860 8.140114 2.670465 
1 1 1  -19   13   16 o  120.730   1.4855  146.009   2.5273  164.699   5.1917  128.281   4.9244  128.268   2.0238  113.192   2.1752 15.07545 2.971083 
1 1 1  -19   13   17 o  145.841   1.8100  210.559   3.6890  245.195   8.3712  183.269   6.5956  156.423   2.6758  135.259   2.4381 21.16373 3.620006 
1 1 1  -19   13   18 o   37.446   2.9001   0.0000   0.0000  ?   ?    14.064   2.1719  ?   ?    37.446   2.9001      ?      ? 
1 1 1  -19   13   19 o  109.801   1.5523  118.439   2.3675  148.691   5.5388   95.856   4.1349  121.796   2.2738   97.807   2.1138 23.98928 3.104583 
1 1 1  -19   13   20 o   90.369   1.4888   81.233   1.8892   92.304   4.1626   72.032   3.4591   95.958   2.1689   84.780   2.0400 11.17775 2.977588 
1 1 1  -19   13   21 o   70.582   1.4593   48.901   1.4283   61.105   3.3700   39.924   2.4791   78.055   2.1587   63.109   1.9642 14.94680 2.918547 
1 1 1  -19   13   22 o   84.836   1.5043   72.123   1.8027   77.153   3.7325   67.424   3.4867   87.694   2.1281   81.979   2.1266 5.715134 3.008552 
1 1 1  -19   13   23 o   30.633   2.2536   9.2280   0.9460   13.332   2.2518   6.2546   1.6312   36.369   3.0958   24.898   3.2758 11.47059 4.507198 
1 1 1  -19   13   24 o   60.362   1.4038   36.360   1.1919   41.847   2.5805   31.651   2.2149   64.567   1.9983   56.156   1.9721 8.411411 2.807553 
1 1 1  -19   13   25 o   53.554   1.4777   28.220   1.0203   26.459   1.6067   31.285   2.7955   51.369   1.5638   55.740   2.5076 -4.370789 2.955314 
1 1 1  -19   13   26 o   71.602   1.5169   51.266   1.4699   49.938   2.4914   53.176   3.5850   70.539   1.7660   72.665   2.4668 -2.126015 3.033769 
1 1 1  -19   13   27 o   48.192   1.3434   23.264   0.9073   22.373   1.6650   24.330   1.9937   47.199   1.7638   49.186   2.0267 -1.986965 2.686784 
1 1 1  -19   13   28 o   36.765   1.9678   14.113   0.8994   15.280   1.4377   12.162   2.4023   38.985   1.8439   34.545   3.4770 4.439716 3.935691 
1 1 1  -19   13   29 o   43.050   1.8599   19.130   1.0979   22.057   2.0490   15.750   2.3654   46.751   2.1914   39.349   3.0057 7.402191 3.719738 
1 1 1  -19   13   30 o   25.056   2.9017   6.5488   0.8759   6.3683   1.3517   6.8813   2.4883   25.027   2.7005   25.086   5.1368 -0.5862427E-01 5.803331 
1 1 1  -19   13   31 o   19.484   3.5514   4.1727   0.9582   4.0858   1.6251   4.2977   2.3347   19.372   4.3073   19.596   5.6476 -0.2236805 7.102699 
1 1 1  -19   13   32 o   75.012   1.7434   56.104   1.7434   51.391   2.8447   63.566   4.5035   71.261   1.9959   78.763   2.8589 -7.502365 3.486713 
1 1 1  -19   13   33 o   51.641   1.7541   27.351   1.1836   27.774   1.9415   26.690   3.0321   52.392   1.8529   50.890   2.9790 1.501949 3.508219 
1 1 1  -19   13   34 o   40.159   1.8663   16.915   1.0261   19.907   1.9354   13.538   2.1842   44.189   2.1899   36.130   3.0227 8.058277 3.732568 
1 1 1  -19   13   35 o   10.696   3.1607   0.1808   0.8420   1.1551   1.3916  -1.3117   2.1320   11.538   4.3766   9.8538   4.5613 1.683862 6.321394 
1 1 1  -19   13   36 o   28.653   3.2347   9.5860   1.1411   11.296   1.9415   7.1485   2.7679   32.905   2.9502   24.402   5.7576 8.502705 6.469402 
1 1 1  -19   13   37 o   31.850   2.7902   10.718   1.1478   9.5324   1.8002   12.804   3.1672   30.079   2.9924   33.620   4.7103 -3.541021 5.580482 
1 1 1  -19   13   38 o   38.949   1.9776   15.948   1.0713   15.302   1.9200   16.764   2.4238   38.263   2.5090   39.636   3.0576 -1.373127 3.955239 
1 1 1  -19   13   39 o   15.408   3.4847   2.8630   0.8751   3.3270   1.5974   2.3009   1.9354   16.624   4.6336   14.191   5.2060 2.432680 6.969413 
1 1 1  -19   13   40 o   48.170   2.4478   24.849   1.4888   23.037   2.3101   28.133   4.1871   46.833   2.4663   49.507   4.2289 -2.673164 4.895525 
1 1 1  -19   14    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   14    2 o  227.404   4.3087   0.0000   0.0000  ?   ?   518.556   19.596  ?   ?   227.404   4.3087      ?      ? 
1 1 1  -19   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   14    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   14    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   14    7 o  336.903   3.7111  1121.21   15.322  1199.79   45.085  1080.76   23.209  345.346   6.5275  328.460   3.5330 16.88559 7.422247 
1 1 1  -19   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   14   10 o  213.528   2.7857  441.357   6.9181  502.542   22.358  413.942   10.018  223.704   4.9972  203.352   2.4632 20.35257 5.571300 
1 1 1  -19   14   11 o   11.350   2.7300   0.3712   0.6224   2.7156   1.5206  -1.2534   1.0537   16.217   4.5211   6.4843   3.0613 9.732382 5.460016 
1 1 1  -19   14   12 o  138.450   1.5928  189.224   3.0721  220.422   7.0779  165.298   5.4282  148.387   2.3849  128.514   2.1119 19.87231 3.185617 
1 1 1  -19   14   13 o  193.420   2.0272  371.789   5.4829  409.132   12.316  341.824   9.8826  202.086   3.0471  184.755   2.6745 17.33064 4.054389 
1 1 1  -19   14   14 o  178.580   1.9402  317.447   4.8477  342.850   10.820  296.826   8.7828  184.993   2.9243  172.167   2.5507 12.82657 3.880413 
1 1 1  -19   14   15 o   88.105   1.5147   75.766   1.7966   88.725   4.5896   67.430   2.9522   94.126   2.4380   82.084   1.7983 12.04253 3.029448 
1 1 1  -19   14   16 o   35.298   1.6952   12.284   0.8331   15.772   1.9046   9.5723   1.4807   39.682   2.3999   30.915   2.3948 8.767246 3.390363 
1 1 1  -19   14   17 f  199.799   2.2322  390.494   6.1551  491.166   14.825  319.027   10.525  221.230   3.3507  178.368   2.9503 42.86241 4.464433 
1 1 1  -19   14   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   14   19 o   77.271   1.3315   58.910   1.4339   70.321   3.3024   50.153   2.5344   83.779   1.9709   70.764   1.7907 13.01464 2.662938 
1 1 1  -19   14   20 o  113.821   1.6792  128.892   2.6715  161.861   5.8921  101.545   4.8875  127.036   2.3191  100.606   2.4291 26.43022 3.358326 
1 1 1  -19   14   21 o   71.408   1.3962   50.392   1.3901   59.652   3.1949   43.260   2.4607   77.122   2.0713   65.693   1.8728 11.42817 2.792477 
1 1 1  -19   14   22 o   31.981   1.7099   10.341   0.7662   11.628   1.5022   9.0010   1.5636   34.037   2.2067   29.925   2.6126 4.111948 3.419841 
1 1 1  -19   14   23 o   12.580   2.6695   0.5518   0.6848  -1.8309   1.2073   3.6741   1.5821   6.5077   3.1346   18.652   4.3220 -12.14473 5.339058 
1 1 1  -19   14   24 o   33.352   1.7859   11.384   0.8124   9.8427   1.8186   12.629   1.4684   31.242   2.9106   35.462   2.0704 -4.220051 3.571838 
1 1 1  -19   14   25 o   59.206   1.4896   35.631   1.1323   36.870   1.8309   33.623   2.9676   60.642   1.5096   57.769   2.5685 2.873268 2.979248 
1 1 1  -19   14   26 o   65.121   1.4984   41.863   1.2900   39.060   2.0890   46.387   3.3731   62.391   1.6741   67.851   2.4856 -5.460205 2.996808 
1 1 1  -19   14   27 o   76.651   1.3422   59.537   1.4325   64.681   2.6911   53.683   3.0628   80.263   1.6764   73.039   2.0967 7.224075 2.684489 
1 1 1  -19   14   28 o   51.917   1.7315   27.131   1.2601   26.011   2.3132   28.471   2.7679   50.779   2.2777   53.055   2.6085 -2.275948 3.463003 
1 1 1  -19   14   29 o   24.919   2.8633   6.2021   0.8928   5.3115   1.3793   7.8367   2.5313   22.840   3.0196   26.998   4.8657 -4.157810 5.726506 
1 1 1  -19   14   30 o   48.417   1.8934   23.889   1.2506   24.170   2.1780   23.510   2.9368   48.877   2.2281   47.958   3.0619 0.9192772 3.786756 
1 1 1  -19   14   31 o   63.424   1.8016   40.736   1.4858   40.007   2.3962   41.927   3.9107   62.931   1.9038   63.916   3.0592 -0.9848557 3.603216 
1 1 1  -19   14   32 o   62.557   1.7014   39.784   1.3742   39.598   2.2088   40.090   3.6372   62.622   1.7636   62.492   2.9102 0.1305504 3.402839 
1 1 1  -19   14   33 o   48.531   1.5798   23.755   1.0376   22.717   1.7510   25.264   2.5467   47.376   1.8480   49.687   2.5628 -2.310585 3.159569 
1 1 1  -19   14   34 o   43.969   1.8518   19.775   1.1448   17.873   2.1135   22.023   2.4975   41.716   2.5333   46.223   2.7016 -4.507221 3.703542 
1 1 1  -19   14   35 o   50.542   1.8564   26.036   1.1716   25.132   1.8094   27.697   3.3239   49.737   1.8190   51.347   3.2367 -1.610622 3.712792 
1 1 1  -19   14   36 f   38.818   2.3134   15.893   1.1592   15.824   1.8708   16.005   3.0474   39.194   2.3867   38.442   3.9637 0.7516022 4.626763 
1 1 1  -19   14   37 o   17.409   3.5128   3.6067   0.9055   3.9107   1.5360   3.1703   2.2057   18.476   4.2437   16.341   5.5990 2.134727 7.025530 
1 1 1  -19   14   38 o   20.358   3.8013   4.9545   0.9761   4.7739   1.3824   5.3883   3.3208   21.054   3.2830   19.661   6.8573 1.392859 7.602690 
1 1 1  -19   14   39 f   10.321   3.3708  -0.4761   0.7773  -1.3793   1.0568   2.0367   2.9399   6.1233   2.9453   14.518   6.0642 -8.394939 6.741653 
1 1 1  -19   14   40 o   11.373   3.5365  -0.8799   1.2651  -4.3162   2.7279   2.0920   2.3593   8.8284   4.3481   13.918   5.5785 -5.089594 7.072927 
1 1 1  -19   15    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   15    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   15    4 o  113.755   3.1407  129.583   7.1455  129.583   7.1455  ?   ?   113.755   3.1407  ?   ?       ?      ? 
1 1 1  -19   15    5 o  107.189   1.9234  115.021   2.9148  115.403   5.7539  114.629   5.9075  107.371   2.6794  107.007   2.7603 0.3640518 3.846886 
1 1 1  -19   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   15    8 o  122.788   2.4931  150.632   4.3124  131.611   8.1777  171.854   9.1238  114.607   3.5677  130.968   3.4832 -16.36111 4.986112 
1 1 1  -19   15    9 o   82.132   1.6010   63.106   1.5030   79.973   5.1302   56.116   2.1258   89.365   2.8704   74.898   1.4191 14.46743 3.202032 
1 1 1  -19   15   10 o  130.260   1.9564  170.217   3.0392  168.994   9.0931  170.831   4.5650  129.854   3.5013  130.666   1.7468 -0.8121185 3.912839 
1 1 1  -19   15   11 o  182.104   1.9690  331.310   5.0072  340.663   11.121  323.650   9.1085  184.413   3.0151  179.794   2.5330 4.618668 3.937927 
1 1 1  -19   15   12 o  331.849   3.0434  1090.44   14.027  1245.02   32.615  973.786   24.613  352.114   4.6314  311.583   3.9496 40.53128 6.086809 
1 1 1  -19   15   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   15   14 o   71.382   1.3096   50.816   1.3077   53.066   2.8969   48.965   2.3839   72.813   1.9893   69.951   1.7040 2.861633 2.619290 
1 1 1  -19   15   15 f  135.553   1.7862  182.812   3.3763  196.866   7.6370  171.676   6.0518  140.172   2.7241  130.933   2.3110 9.239090 3.572379 
1 1 1  -19   15   16 o  147.683   2.5419   0.0000   0.0000  ?   ?   218.520   7.5080  ?   ?   147.683   2.5419      ?      ? 
1 1 1  -19   15   17 o   89.329   2.5603   0.0000   0.0000  ?   ?    79.983   4.5742  ?   ?    89.329   2.5603      ?      ? 
1 1 1  -19   15   18 o   61.637   1.2922   38.076   1.1241   34.772   2.2180   41.472   2.2794   58.921   1.8822   64.353   1.7710 -5.432549 2.584398 
1 1 1  -19   15   19 o   59.250   1.2512   34.882   1.0408   40.040   2.2948   30.600   1.9046   63.224   1.8148   55.275   1.7229 7.948738 2.502355 
1 1 1  -19   15   20 o   69.667   1.3425   47.703   1.2995   61.160   3.0228   37.555   2.2794   78.116   1.9348   61.218   1.8617 16.89850 2.685073 
1 1 1  -19   15   21 o  100.636   1.5277  100.195   2.1225  113.034   5.0258   90.808   3.6741  106.105   2.3683   95.167   1.9303 10.93850 3.055338 
1 1 1  -19   15   22 o   9.7178   2.8871   0.1925   0.5939   0.6052   1.7234  -0.0246   0.9062   11.697   4.7347   7.7389   3.3051 3.957701 5.774190 
1 1 1  -19   15   23 o   33.256   1.9451   10.958   0.8984   14.448   2.0582   8.2545   1.5944   37.882   2.7166   28.629   2.7845 9.253126 3.890183 
1 1 1  -19   15   24 o   82.812   1.5210   68.480   1.7690   75.725   3.8861   62.426   3.2471   86.790   2.2388   78.834   2.0595 7.956741 3.041952 
1 1 1  -19   15   25 o   37.030   1.6158   13.397   0.8085   11.597   1.3302   16.186   2.0613   33.980   1.9573   40.081   2.5714 -6.101318 3.231609 
1 1 1  -19   15   26 o   22.275   2.0657   5.0141   0.6491   4.9306   1.2411   5.1057   1.3609   22.090   2.8091   22.460   3.0295 -0.3700199 4.131479 
1 1 1  -19   15   27 o   21.173   2.5194   4.7250   0.7186   5.6433   1.3855   3.7355   1.4930   23.605   2.9348   18.742   4.0959 4.862631 5.038776 
1 1 1  -19   15   28 o   41.706   1.8549   17.589   1.0612   17.464   1.8555   17.756   2.4791   41.604   2.2299   41.808   2.9649 -0.2038765 3.709836 
1 1 1  -19   15   29 o   15.811   3.7514   2.4936   0.9869   2.8754   1.6620   1.9354   2.4299   16.376   4.7797   15.246   5.7833 1.129901 7.502809 
1 1 1  -19   15   30 o   25.290   2.6489   6.4411   0.9037   5.6218   1.4868   7.7107   2.3040   23.416   3.1748   27.163   4.2411 -3.746485 5.297735 
1 1 1  -19   15   31 f   24.998   3.1393   6.5638   1.0188   6.0150   1.6681   7.4250   2.6173   24.120   3.4579   25.876   5.2405 -1.755867 6.278502 
1 1 1  -19   15   32 o   23.392   2.7262   5.8264   0.8771   6.5065   1.7572   5.1487   1.7510   25.011   3.5128   21.773   4.1699 3.238161 5.452331 
1 1 1  -19   15   33 o   41.993   1.6707   17.794   0.9517   16.779   1.6067   19.268   2.3347   40.670   1.9752   43.316   2.6950 -2.646442 3.341329 
1 1 1  -19   15   34 o   29.240   2.8285   9.3867   0.9816   9.8304   1.5452   8.6139   2.6911   30.938   2.4972   27.541   5.0760 3.397537 5.657026 
1 1 1  -19   15   35 o   26.477   3.3210   7.7621   1.0442   7.5755   1.5944   8.1162   3.0259   26.968   2.9561   25.986   5.9479 0.9814129 6.641967 
1 1 1  -19   15   36 o   11.858   3.4619   0.5834   0.9982   1.7203   1.8678  -0.7219   2.1443   13.341   5.0676   10.375   4.7178 2.965980 6.923734 
1 1 1  -19   15   37 o   37.473   3.0129   16.914   1.2093   19.805   1.8862   11.747   3.3700   43.870   2.1498   31.075   5.6292 12.79457 6.025736 
1 1 1  -19   15   38 o   32.776   2.7056   11.591   1.1020   11.013   1.6988   12.657   3.1365   32.432   2.6191   33.120   4.7350 -0.6884575 5.411111 
1 1 1  -19   15   39 o   12.399   3.8475   0.7464   1.1829   0.4577   1.8647   1.2472   3.2348   10.891   4.6984   13.907   6.0941 -3.016197 7.695026 
1 1 1  -19   15   40 o   30.255   4.3104   12.364   1.8091   10.082   3.5697   14.709   3.6680   26.344   6.7458   34.167   5.3677 -7.822989 8.620802 
1 1 1  -19   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   16    7 o  270.196   3.0455  736.815   10.297  716.181   28.453  748.517   16.137  266.996   5.3283  273.396   2.9513 -6.399719 6.091062 
1 1 1  -19   16    8 o  127.325   2.2829  161.050   3.1282  165.682   10.847  159.173   4.3960  128.519   4.2201  126.130   1.7427 2.388908 4.565729 
1 1 1  -19   16    9 o  176.415   2.2409  299.126   4.6886  350.297   14.872  275.564   6.8475  186.894   3.9786  165.937   2.0633 20.95651 4.481791 
1 1 1  -19   16   10 o   32.884   2.3019   10.593   0.7898   11.394   2.8846   10.291   1.0875   33.697   4.2802   32.071   1.6954 1.625843 4.603760 
1 1 1  -19   16   11 o   71.228   1.3201   49.058   1.2485   59.431   3.3147   42.790   2.0029   77.057   2.1508   65.399   1.5313 11.65777 2.640249 
1 1 1  -19   16   12 o   70.612   1.2379   49.120   1.1808   54.344   2.9491   45.631   1.9692   73.688   2.0011   67.536   1.4578 6.151573 2.475814 
1 1 1  -19   16   13 o   41.504   1.6162   17.817   0.8826   14.481   2.0920   20.251   1.5268   38.022   2.7511   44.986   1.6970 -6.964088 3.232350 
1 1 1  -19   16   14 o  279.880   2.8263  782.457   11.043  829.980   24.770  744.222   19.928  287.417   4.3090  272.342   3.6586 15.07520 5.652699 
1 1 1  -19   16   15 o  139.178   1.6559  193.853   3.2560  207.182   6.7031  181.263   6.3314  143.827   2.3303  134.528   2.3532 9.298889 3.311736 
1 1 1  -19   16   16 o  169.767   1.9902  287.354   4.7371  310.207   10.466  268.459   8.6538  175.873   2.9755  163.661   2.6438 12.21251 3.980404 
1 1 1  -19   16   17 o  142.667   3.1642   0.0000   0.0000  ?   ?   204.380   9.0286  ?   ?   142.667   3.1642      ?      ? 
1 1 1  -19   16   18 o   8.2316   2.3642  -1.2946   0.5774  -3.8554   1.1735   1.1858   1.1366   4.9617   2.5025   11.502   4.0118 -6.539882 4.728318 
1 1 1  -19   16   19 o  122.525   1.7171  145.336   2.8542  185.309   7.2745  119.525   4.6971  135.861   2.6772  109.189   2.1509 26.67225 3.434182 
1 1 1  -19   16   20 o   49.793   1.4071   23.852   0.9441   31.039   2.4576   19.369   1.5329   55.621   2.2092   43.965   1.7433 11.65643 2.814230 
1 1 1  -19   16   21 o   83.516   1.4257   69.104   1.6597   79.175   3.8062   61.317   2.9430   88.830   2.1424   78.203   1.8816 10.62668 2.851392 
1 1 1  -19   16   22 o   76.135   1.5814   55.673   1.5858   70.616   4.3254   47.023   2.5037   83.794   2.5810   68.475   1.8282 15.31890 3.162831 
1 1 1  -19   16   23 o   16.319   2.8082   2.8357   0.6473   2.2180   1.3916   3.3731   1.2104   14.674   4.3977   17.964   3.4935 -3.290470 5.616454 
1 1 1  -19   16   24 o   58.936   1.5486   34.864   1.2888   37.276   2.6880   32.643   2.4760   60.888   2.2073   56.984   2.1726 3.904213 3.097148 
1 1 1  -19   16   25 o   85.029   1.5086   73.880   1.7325   80.268   3.0474   65.464   4.0151   89.441   1.7036   80.618   2.4902 8.822815 3.017178 
1 1 1  -19   16   26 o   47.151   1.4243   22.301   0.9476   20.469   1.8033   24.330   1.9968   45.117   1.9984   49.185   2.0299 -4.067722 2.848519 
1 1 1  -19   16   27 o   53.255   1.6324   28.074   1.1823   25.455   1.9845   31.933   2.9245   50.299   1.9727   56.212   2.6014 -5.912640 3.264768 
1 1 1  -19   16   28 o   30.798   2.2104   9.6305   0.9470   9.3757   1.7019   9.9502   2.1350   30.396   2.7995   31.201   3.4214 -0.8052692 4.420812 
1 1 1  -19   16   29 f   35.798   1.9117   12.893   0.9426   12.036   1.6343   14.061   2.2272   34.474   2.3703   37.121   2.9999 -2.646542 3.823340 
1 1 1  -19   16   30 o   52.268   1.6918   27.541   1.1725   26.772   1.9292   28.732   2.9891   51.499   1.8731   53.037   2.8179 -1.538303 3.383622 
1 1 1  -19   16   31 o   48.806   1.5743   24.174   1.0855   24.487   2.1258   23.848   2.2180   49.148   2.1627   48.463   2.2883 0.6847229 3.148585 
1 1 1  -19   16   32 o   18.922   3.3061   3.9483   0.8704   3.5451   1.5636   4.4544   1.9630   17.916   4.3918   19.928   4.9430 -2.011751 6.612204 
1 1 1  -19   16   33 o   61.990   1.8024   39.723   1.5299   41.859   2.7279   36.996   3.4836   64.136   2.1267   59.845   2.9106 4.291080 3.604735 
1 1 1  -19   16   34 o   37.118   2.4694   14.839   1.1638   15.879   1.8985   13.191   3.0075   39.339   2.4130   34.897   4.3091 4.442074 4.938753 
1 1 1  -19   16   35 o   27.223   2.3315   7.7049   0.8830   6.9366   1.5606   8.7060   2.0337   25.783   3.0263   28.663   3.5475 -2.879667 4.663000 
1 1 1  -19   16   36 o   10.371   3.3390  -0.0911   0.7908  -0.1290   1.0813   0.0123   2.9430   7.9984   3.5140   12.743   5.6786 -4.744919 6.677983 
1 1 1  -19   16   37 o   18.275   3.6795   4.0853   0.9745   4.5281   1.4592   3.1949   2.9338   20.102   3.7686   16.448   6.3209 3.654158 7.359066 
1 1 1  -19   16   38 o   31.977   2.3796   10.832   1.0014   10.107   1.6220   12.002   2.6173   31.066   2.6106   32.888   3.9792 -1.821085 4.759130 
1 1 1  -19   16   39 o   21.668   3.9925   5.9995   1.1276   6.0211   1.6251   5.9505   3.6833   23.440   3.4664   19.896   7.1934 3.544174 7.985024 
1 1 1  -19   17    1 o  173.829   2.6535  302.682   5.6546  303.354   16.294  302.324   8.6600  173.868   4.6857  173.789   2.4915 0.7905579E-01 5.306912 
1 1 1  -19   17    2 o  335.705   3.1131  1130.33   14.765  1126.89   28.769  1133.95   30.333  335.206   4.2913  336.204   4.5111 -0.9986572 6.226152 
1 1 1  -19   17    3 o  238.368   2.4125  568.417   8.1202  596.920   16.954  542.217   15.584  244.086   3.4730  232.649   3.3493 11.43747 4.824908 
1 1 1  -19   17    4 o   83.412   1.4249   69.618   1.6794   69.734   3.4437   69.507   3.2778   83.478   2.0626   83.345   1.9664 0.1335678 2.849784 
1 1 1  -19   17    5 o  314.144   2.8378  986.722   12.573  1061.54   26.674  920.011   23.783  325.359   4.0992  302.929   3.9256 22.42978 5.675694 
1 1 1  -19   17    6 o  163.957   2.2881  264.072   4.5602  286.147   13.640  252.985   6.8506  168.922   4.0373  158.992   2.1544 9.930328 4.576124 
1 1 1  -19   17    7 o  139.676   2.0520  197.398   3.4288  189.309   10.098  201.557   5.1917  137.424   3.6739  141.928   1.8290 -4.504364 4.103993 
1 1 1  -19   17    8 o  144.647   2.1368  212.748   3.7997  199.121   10.660  220.296   5.9044  140.924   3.7821  148.370   1.9898 -7.445145 4.273578 
1 1 1  -19   17    9 o  129.552   1.9928  163.762   2.9619  180.047   9.6522  156.552   4.2731  134.017   3.6011  125.086   1.7081 8.930847 3.985670 
1 1 1  -19   17   10 o  146.899   2.2068  204.976   3.5872  245.505   12.571  188.793   5.0196  156.440   4.0177  137.357   1.8272 19.08313 4.413692 
1 1 1  -19   17   11 o  110.483   1.4690  120.818   2.2504  134.105   5.2347  110.798   3.9475  115.743   2.2613  105.223   1.8758 10.52056 2.938066 
1 1 1  -19   17   12 o  203.122   2.0485  410.127   5.8343  458.907   12.961  370.191   10.611  214.003   3.0282  192.240   2.7597 21.76222 4.097078 
1 1 1  -19   17   13 f   44.986   1.3691   19.642   0.8313   23.900   2.1289   16.914   1.3640   48.859   2.1786   41.113   1.6588 7.745884 2.738240 
1 1 1  -19   17   14 o   43.281   1.4869   19.256   0.8666   15.676   1.9538   22.109   1.5575   39.560   2.4694   47.003   1.6568 -7.442467 2.973719 
1 1 1  -19   17   15 o   71.835   1.4556   49.320   1.3654   62.432   3.7878   41.930   2.1350   78.944   2.3990   64.726   1.6493 14.21779 2.911279 
1 1 1  -19   17   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   17   17 o   56.860   1.4867   32.322   1.1541   32.889   2.7402   31.909   1.9937   57.273   2.3923   56.447   1.7660 0.8257294 2.973495 
1 1 1  -19   17   18 o   27.188   2.1320   7.1433   0.7682   8.8627   2.0582   6.1194   1.2257   29.678   3.4676   24.698   2.4814 4.979778 4.264041 
1 1 1  -19   17   19 o   65.489   1.3847   42.648   1.2705   47.508   2.8324   38.695   2.3040   68.837   2.0573   62.140   1.8539 6.697380 2.769362 
1 1 1  -19   17   20 o   36.883   1.6539   14.001   0.8229   11.483   1.8524   16.014   1.4807   33.796   2.7405   39.969   1.8523 -6.172615 3.307816 
1 1 1  -19   17   21 o   83.320   1.4449   69.297   1.6938   76.345   3.6741   63.268   3.1427   87.223   2.1062   79.418   1.9786 7.804649 2.889745 
1 1 1  -19   17   22 o   92.790   1.5302   86.337   1.9988   88.710   4.2670   84.246   3.7601   93.967   2.2705   91.612   2.0522 2.355713 3.060487 
1 1 1  -19   17   23 o   50.440   1.5719   25.530   1.1186   28.391   2.3347   22.899   2.1473   53.152   2.1963   47.728   2.2495 5.423374 3.143886 
1 1 1  -19   17   24 o   70.559   1.4154   49.819   1.3698   51.379   3.2256   48.667   2.3808   71.472   2.2566   69.645   1.7092 1.826408 2.830812 
1 1 1  -19   17   25 o   52.573   1.4440   27.365   1.0091   25.768   1.6497   29.881   2.5989   50.678   1.6276   54.469   2.3857 -3.791451 2.887992 
1 1 1  -19   17   26 o   90.894   1.6286   82.192   1.9548   78.364   3.1795   88.301   5.0749   88.316   1.8001   93.472   2.7147 -5.155251 3.257276 
1 1 1  -19   17   27 o   38.488   1.8825   14.178   0.9213   12.042   1.4008   18.281   2.6911   34.582   2.0254   42.395   3.1738 -7.813862 3.764983 
1 1 1  -19   17   28 o   75.570   1.6594   57.719   1.6251   57.671   2.6235   57.797   4.2701   75.715   1.7325   75.424   2.8307 0.2907486 3.318784 
1 1 1  -19   17   29 o   68.582   1.6209   48.005   1.5343   51.020   2.7894   44.320   3.4099   71.107   1.9614   66.057   2.5810 5.049759 3.241736 
1 1 1  -19   17   30 o   30.986   2.3099   9.5258   0.9625   7.9350   1.5636   12.073   2.5037   27.863   2.8059   34.108   3.6702 -6.244957 4.619898 
1 1 1  -19   17   31 o   42.506   1.6858   18.264   1.0074   16.149   1.8586   20.767   2.1995   39.853   2.3318   45.159   2.4353 -5.305580 3.371644 
1 1 1  -19   17   32 o   16.934   2.8402   3.1261   0.7625   5.0842   1.4561   0.9738   1.6005   22.134   3.2894   11.734   4.6311 10.39997 5.680425 
1 1 1  -19   17   33 o   15.483   3.7685   2.2982   0.8783   1.3732   1.2995   4.2271   2.7095   11.952   4.2774   19.015   6.2056 -7.063478 7.536972 
1 1 1  -19   17   34 f   16.381   3.9829   2.9299   1.1180   3.4099   1.8063   2.1504   2.9338   17.214   4.9697   15.548   6.2253 1.666098 7.965707 
1 1 1  -19   17   35 o   29.353   2.3258   9.1587   0.9252   9.6246   1.6220   8.5402   2.1535   30.490   2.6599   28.216   3.8160 2.273575 4.651559 
1 1 1  -19   17   36 o   24.347   3.5953   6.6286   1.1474   4.4575   1.8493   10.178   3.0228   19.477   4.7774   29.218   5.3740 -9.741877 7.190506 
1 1 1  -19   17   37 o   26.997   2.8884   8.2450   0.9858   8.3958   1.6312   8.0148   2.4914   28.146   2.8979   25.849   4.9974 2.296169 5.776820 
1 1 1  -19   17   38 o   36.948   2.5228   13.523   1.1997   8.6815   1.8094   23.049   3.5604   28.411   3.1843   45.485   3.9139 -17.07399 5.045623 
1 1 1  -19   17   39 f   43.188   2.1429   20.117   1.3005   21.903   2.5498   18.257   2.6542   45.363   2.8104   41.013   3.2358 4.349873 4.285864 
1 1 1  -19   18    1 o   51.383   1.2036   26.399   0.8733   24.232   1.6988   28.692   1.7971   49.213   1.7260   53.552   1.6779 -4.339050 2.407159 
1 1 1  -19   18    2 o  190.826   2.0483  364.524   5.5246  356.708   10.780  372.741   11.333  188.732   2.8558  192.919   2.9371 -4.186874 4.096627 
1 1 1  -19   18    3 f   80.201   1.2944   64.105   1.4619   59.498   2.7310   69.412   3.1457   77.114   1.7708   83.288   1.8885 -6.173645 2.588805 
1 1 1  -19   18    4 o  240.623   2.3205  579.707   7.8916  603.850   16.220  556.830   15.369  245.495   3.3036  235.750   3.2596 9.745636 4.640984 
1 1 1  -19   18    5 o  130.645   1.6296  170.205   2.9985  158.383   5.6095  183.782   6.4420  125.794   2.2296  135.497   2.3772 -9.703331 3.259165 
1 1 1  -19   18    6 o  205.411   2.7999  399.648   6.3448  484.420   22.392  366.130   8.8535  219.570   5.0990  191.251   2.3146 28.31926 5.599767 
1 1 1  -19   18    7 o  162.576   2.4869  263.115   4.5991  269.777   14.832  260.121   6.6662  163.934   4.5237  161.218   2.0675 2.715927 4.973711 
1 1 1  -19   18    8 o  162.841   2.1718  260.197   4.2260  282.335   12.964  249.489   6.2699  167.789   3.8631  157.893   1.9855 9.895905 4.343517 
1 1 1  -19   18    9 o   80.115   1.7244   61.050   1.5392   72.730   5.3391   56.319   2.1627   85.199   3.1333   75.031   1.4412 10.16874 3.448876 
1 1 1  -19   18   10 o  142.495   2.2206  191.205   3.4764  235.235   12.389  174.032   4.8323  153.115   4.0458  131.875   1.8321 21.23958 4.441282 
1 1 1  -19   18   11 o  167.620   1.8977  273.969   4.3268  329.819   10.841  236.872   7.2008  181.428   2.9877  153.812   2.3408 27.61563 3.795468 
1 1 1  -19   18   12 o   91.597   1.4485   83.212   1.8325   90.163   4.2916   78.032   3.1979   94.894   2.2612   88.300   1.8108 6.594498 2.896959 
1 1 1  -19   18   13 o  197.798   2.0727  391.337   5.7868  361.356   11.062  424.224   12.134  189.874   2.9131  205.723   2.9492 -15.84914 4.145324 
1 1 1  -19   18   14 o   43.456   2.3252   19.333   1.0874   18.023   3.6526   19.888   1.5483   42.335   4.3139   44.576   1.7367 -2.240566 4.650364 
1 1 1  -19   18   15 o   37.737   2.2264   0.0000   0.0000  ?   ?    14.266   1.6804  ?   ?    37.737   2.2264      ?      ? 
1 1 1  -19   18   16 o  109.925   1.4013  121.059   2.1780  118.656   4.3622  123.454   4.3499  108.833   2.0041  111.016   1.9591 -2.183151 2.802618 
1 1 1  -19   18   17 o   55.412   1.3407   30.862   1.0457   28.133   2.1258   33.503   2.0582   52.987   2.0060   57.836   1.7794 -4.848606 2.681429 
1 1 1  -19   18   18 o  137.103   1.6813  186.789   3.2266  211.774   7.2438  166.720   5.8184  145.270   2.4932  128.935   2.2563 16.33498 3.362592 
1 1 1  -19   18   19 o  136.942   1.6989  186.980   3.2637  206.739   7.2192  170.677   5.9566  143.473   2.5159  130.411   2.2838 13.06287 3.397833 
1 1 1  -19   18   20 o   92.625   1.5009   85.466   1.9498   94.796   4.3192   77.789   3.5543   97.185   2.2222   88.065   2.0180 9.120079 3.001712 
1 1 1  -19   18   21 o   25.306   2.2554   6.3978   0.8000   7.6401   1.7756   5.3791   1.4561   27.518   3.2263   23.095   3.1525 4.423523 4.510772 
1 1 1  -19   18   22 o  127.874   1.8049  163.915   3.2394  173.276   7.0840  156.027   5.9689  131.178   2.7002  124.569   2.3958 6.608582 3.609818 
1 1 1  -19   18   23 o   69.312   1.4789   48.151   1.4443   50.786   3.0812   45.825   2.7187   71.080   2.1674   67.543   2.0126 3.537086 2.957727 
1 1 1  -19   18   24 o   61.086   1.4394   37.206   1.2350   43.011   2.7126   32.354   2.2671   65.421   2.0732   56.750   1.9975 8.670437 2.878873 
1 1 1  -19   18   25 o   95.852   1.7933   92.679   2.4281   92.716   4.7247   92.639   4.9951   95.895   2.4635   95.809   2.6068 0.8656311E-01 3.586666 
1 1 1  -19   18   26 o   50.815   1.6260   26.078   1.1220   26.336   1.9354   25.722   2.6696   51.180   1.8907   50.449   2.6458 0.7308159 3.251933 
1 1 1  -19   18   27 f   34.302   1.9362   11.606   0.8731   10.509   1.3947   13.443   2.3347   32.281   2.1603   36.323   3.2138 -4.042637 3.872380 
1 1 1  -19   18   28 f   47.347   1.7631   23.363   1.0968   26.057   1.8801   19.590   2.6327   50.858   1.8483   43.836   3.0029 7.022629 3.526163 
1 1 1  -19   18   29 o   37.066   2.1520   13.596   1.0945   10.162   1.8463   18.595   2.6880   31.540   2.9269   42.591   3.1556 -11.05137 4.303970 
1 1 1  -19   18   30 o   26.313   2.6824   7.1307   0.9783   6.5556   1.7172   7.8920   2.2733   25.193   3.4082   27.434   4.1432 -2.240726 5.364891 
1 1 1  -19   18   31 o   36.070   2.1327   12.781   1.0070   10.752   1.5790   16.352   2.7802   32.482   2.4306   39.658   3.5051 -7.176609 4.265439 
1 1 1  -19   18   32 o   22.599   2.8187   5.4882   0.8766   6.3130   1.7940   4.7002   1.7142   24.533   3.6564   20.664   4.2909 3.869276 5.637467 
1 1 1  -19   18   33 o   27.608   3.1176   8.5568   1.0726   9.3266   1.7848   7.3974   2.6880   29.975   2.9772   25.240   5.4786 4.735512 6.235256 
1 1 1  -19   18   34 o   50.467   1.6258   26.399   1.1313   28.720   2.0767   23.621   2.4852   53.105   1.9553   47.830   2.5980 5.274506 3.251549 
1 1 1  -19   18   35 o   31.797   2.7976   10.642   0.9864   10.141   1.4070   11.818   3.2993   31.422   2.2388   32.171   5.1277 -0.7489147 5.595171 
1 1 1  -19   18   36 o   23.661   3.5769   6.4110   1.0618   5.9505   1.6404   7.2561   3.0106   23.533   3.4854   23.790   6.2472 -0.2568798 7.153722 
1 1 1  -19   18   37 f   22.079   3.7697   5.5354   0.9926   4.4913   1.4285   7.9135   3.2532   19.995   3.7111   24.164   6.5628 -4.168409 7.539417 
1 1 1  -19   18   38 o   47.729   2.3026   25.410   1.3669   27.872   2.2211   21.470   3.5543   51.872   2.1409   43.586   4.0773 8.285519 4.605229 
1 1 1  -19   18   39 o   37.025   3.1984   16.101   1.6654   13.984   3.2471   18.331   3.4191   34.255   4.7396   39.794   4.2960 -5.539780 6.396851 
1 1 1  -19   19    1 o  228.971   2.2222  524.914   7.1916  502.219   14.030  548.782   14.755  223.897   3.1331  234.044   3.1521 -10.14645 4.444352 
1 1 1  -19   19    2 o   68.822   1.1965   47.120   1.1494   44.602   2.0705   50.261   2.5835   66.770   1.5505   70.873   1.8227 -4.103004 2.392930 
1 1 1  -19   19    3 o  165.703   1.8144  274.956   4.2478  293.019   8.6139  257.381   8.3804  171.077   2.5175  160.329   2.6135 10.74806 3.628837 
1 1 1  -19   19    4 o   63.518   1.2413   40.338   1.1143   42.286   2.2917   38.495   2.1688   65.009   1.7626   62.027   1.7483 2.982056 2.482616 
1 1 1  -19   19    5 o  105.445   1.8857   98.276   1.9660  141.300   8.3190   84.962   2.5743  118.731   3.5033   92.158   1.3967 26.57355 3.771427 
1 1 1  -19   19    6 o   39.740   1.7576   14.726   0.7611   18.598   2.7617   13.253   1.0506   43.083   3.2051   36.397   1.4433 6.685959 3.515109 
1 1 1  -19   19    7 o  135.889   1.9699  176.323   2.9780  207.563   10.313  163.639   4.1871  143.890   3.5835  127.888   1.6370 16.00186 3.939747 
1 1 1  -19   19    8 f   25.042   2.7253   6.5159   0.6679   6.1686   2.4269   6.6478   0.9216   24.309   5.1490   25.775   1.7878 -1.465548 5.450547 
1 1 1  -19   19    9 o   58.519   1.9074   36.615   1.1469   29.295   3.8799   39.687   1.6282   54.051   3.5892   62.987   1.2925 -8.935909 3.814782 
1 1 1  -19   19   10 o  174.773   2.3921  295.817   4.8564  336.184   15.713  277.761   7.0287  182.968   4.2940  166.577   2.1098 16.39133 4.784286 
1 1 1  -19   19   11 o  186.250   1.9292  343.938   4.9808  378.940   11.575  317.500   8.7429  194.449   2.9764  178.052   2.4552 16.39763 3.858360 
1 1 1  -19   19   12 o   50.943   1.2091   26.222   0.8582   22.893   1.8033   29.245   1.6374   47.823   1.8854   54.062   1.5143 -6.239174 2.418222 
1 1 1  -19   19   13 o  113.539   1.9779   0.0000   0.0000  ?   ?   129.061   4.4913  ?   ?   113.539   1.9779      ?      ? 
1 1 1  -19   19   14 o   78.490   1.8830   59.262   1.9756   75.550   5.2255   49.361   3.1764   86.784   3.0106   70.195   2.2626 16.58839 3.766050 
1 1 1  -19   19   15 o  134.401   2.1594  172.426   3.5983  213.052   10.844  152.251   5.3852  145.536   3.7256  123.266   2.1844 22.27059 4.318741 
1 1 1  -19   19   16 o   76.433   1.3502   55.884   1.3950   76.551   3.6188   42.919   2.2702   87.402   2.0702   65.465   1.7339 21.93771 2.700412 
1 1 1  -19   19   17 o   83.843   1.5296   69.218   1.7276   77.546   4.3561   63.744   2.8631   87.915   2.4774   79.771   1.7946 8.144684 3.059118 
1 1 1  -19   19   18 o   22.151   2.1990   4.3819   0.6114   7.4158   1.9200   2.9645   0.8970   27.123   3.5394   17.180   2.6107 9.942839 4.398092 
1 1 1  -19   19   19 o   89.794   1.4295   80.267   1.7949   87.878   4.0274   74.149   3.2379   93.587   2.1517   86.000   1.8825 7.587196 2.858925 
1 1 1  -19   19   20 o   64.399   1.3769   41.059   1.2154   45.373   2.9245   37.991   2.0797   67.232   2.1750   61.566   1.6890 5.665340 2.753777 
1 1 1  -19   19   21 o   17.197   3.2415   3.0829   0.7842   3.3485   1.8678   2.8907   1.3517   17.844   5.0223   16.551   4.0994 1.292179 6.482984 
1 1 1  -19   19   22 o   80.738   1.5429   65.585   1.7586   61.882   3.5451   69.231   3.4898   78.460   2.2592   83.016   2.1019 -4.556847 3.085731 
1 1 1  -19   19   23 o   26.529   2.2746   6.6554   0.8029   10.546   2.1688   4.3684   1.2749   32.268   3.3607   20.789   3.0662 11.47813 4.549250 
1 1 1  -19   19   24 o   17.697   3.1169   3.3219   0.7770   3.0044   1.4838   3.6710   1.6312   16.823   4.3710   18.571   4.4446 -1.747906 6.233778 
1 1 1  -19   19   25 o   41.063   1.8581   17.066   1.0684   17.535   1.9968   16.527   2.2979   41.704   2.3940   40.421   2.8424 1.283150 3.716228 
1 1 1  -19   19   26 o   18.163   3.2889   3.5464   0.8405   3.7263   1.4930   3.3147   1.9231   18.696   4.1045   17.630   5.1401 1.065655 6.577786 
1 1 1  -19   19   27 o   26.561   2.4696   6.9431   0.8467   6.1194   1.3179   8.4234   2.3685   24.568   2.6822   28.553   4.1475 -3.985823 4.939200 
1 1 1  -19   19   28 o   19.798   2.9492   4.2174   0.8002   4.5926   1.6159   3.8492   1.5852   20.724   4.0428   18.872   4.2950 1.852221 5.898397 
1 1 1  -19   19   29 f   78.612   1.4849   63.262   1.6205   71.246   3.0781   54.387   3.4222   84.022   1.8317   73.202   2.3375 10.82044 2.969733 
1 1 1  -19   19   30 o   20.296   3.6286   4.6175   1.0035   4.9336   1.6251   4.1073   2.6235   21.426   3.9397   19.165   6.0947 2.260929 7.257226 
1 1 1  -19   19   31 o   52.382   1.8249   27.496   1.3013   24.625   2.1842   31.728   3.2195   49.217   2.2189   55.547   2.8979 -6.329845 3.649894 
1 1 1  -19   19   32 o   47.560   1.5954   23.351   1.0418   25.467   1.8954   20.770   2.3132   50.119   1.8909   45.001   2.5702 5.117229 3.190831 
1 1 1  -19   19   33 f   60.043   1.8141   36.005   1.3844   32.999   2.1412   41.503   3.9168   57.000   1.8782   63.087   3.1043 -6.086266 3.628283 
1 1 1  -19   19   34 o   26.340   3.0632   7.9797   1.0436   10.417   1.9661   5.2224   2.2241   31.560   3.1148   21.119   5.2755 10.44067 6.126427 
1 1 1  -19   19   35 o   27.653   3.3885   8.8304   1.0964   9.0808   1.6865   8.3650   3.1334   29.450   2.8634   25.856   6.1423 3.593987 6.776943 
1 1 1  -19   19   36 o   30.646   2.3672   10.150   0.9728   10.605   1.6773   9.5232   2.3163   31.863   2.6321   29.430   3.9353 2.433298 4.734391 
1 1 1  -19   19   37 o   15.630   2.9407   1.9326   0.9903   4.8875   1.3978  -5.2500   3.3976   21.342   3.2747   9.9181   4.8853 11.42359 5.881353 
1 1 1  -19   19   38 o   11.472   3.4389   0.8126   0.8865   0.5775   1.3947   1.2227   2.4330   10.054   4.1867   12.890   5.4567 -2.835467 6.877796 
1 1 1  -19   19   39 o   35.579   3.9133   16.176   1.9659   17.194   3.9659   15.176   3.8984   36.912   5.3721   34.245   5.6918 2.666908 7.826676 
1 1 1  -19   20    1 o   72.048   1.1690   51.915   1.1906   53.474   2.4330   50.421   2.3316   73.106   1.6640   70.989   1.6423 2.117500 2.337950 
1 1 1  -19   20    2 o  205.036   2.0275  421.119   5.8762  417.902   11.929  424.243   11.581  204.258   2.9200  205.814   2.8136 -1.555878 4.054935 
1 1 1  -19   20    3 o   73.830   1.2202   54.335   1.2695   49.911   2.3839   59.376   2.7156   70.628   1.6876   77.032   1.7627 -6.404289 2.440302 
1 1 1  -19   20    4 o  160.691   1.8041  258.556   4.0995  256.902   8.2360  260.195   8.1623  160.178   2.5709  161.204   2.5317 -1.026535 3.608160 
1 1 1  -19   20    5 o  132.883   1.6333  174.615   2.7748  185.155   7.6155  168.573   4.3653  135.966   2.8005  129.799   1.6816 6.166916 3.266572 
1 1 1  -19   20    6 o  167.407   2.1908  272.476   4.4094  306.886   13.560  255.894   6.5341  174.915   3.8761  159.899   2.0432 15.01614 4.381648 
1 1 1  -19   20    7 o  158.921   1.9328  254.973   3.9138  245.238   10.466  260.788   6.2515  156.417   3.3456  161.426   1.9363 -5.009048 3.865589 
1 1 1  -19   20    8 f  106.212   1.5275  112.870   2.0491  113.132   5.6371  112.721   3.2195  106.281   2.6520  106.143   1.5166 0.1379471 3.054997 
1 1 1  -19   20    9 o  175.939   2.2146  309.333   4.7208  313.203   13.889  307.341   7.1516  176.652   3.9310  175.225   2.0407 1.427094 4.429159 
1 1 1  -19   20   10 o  186.269   2.3324  338.575   5.1872  376.630   16.048  320.400   7.6646  193.645   4.1437  178.892   2.1422 14.75264 4.664701 
1 1 1  -19   20   11 o  229.245   2.2705  526.605   7.3542  544.828   15.203  509.531   14.245  233.073   3.2615  225.417   3.1597 7.656021 4.541018 
1 1 1  -19   20   12 o  168.258   2.5314   0.0000   0.0000  ?   ?   283.653   8.5186  ?   ?   168.258   2.5314      ?      ? 
1 1 1  -19   20   13 o   48.929   1.8239   0.0000   0.0000  ?   ?    23.968   1.7848  ?   ?    48.929   1.8239      ?      ? 
1 1 1  -19   20   14 o   54.662   2.3801   0.0000   0.0000  ?   ?    29.949   2.6020  ?   ?    54.662   2.3801      ?      ? 
1 1 1  -19   20   15 o   73.601   1.3786   53.654   1.4023   59.274   3.2932   49.487   2.4422   76.906   2.1411   70.296   1.7371 6.609344 2.757110 
1 1 1  -19   20   16 o   16.848   2.6494   2.7754   0.6356   4.7094   1.5421   1.4193   1.0813   21.629   3.5650   12.068   3.9203 9.561572 5.298869 
1 1 1  -19   20   17 o  137.965   1.7664  189.601   3.4002  206.595   7.6954  176.148   6.0918  143.421   2.6828  132.508   2.2986 10.91255 3.532854 
1 1 1  -19   20   18 o   56.817   1.2552   31.966   0.9837   35.380   2.3255   29.464   1.7050   59.401   1.9575   54.233   1.5719 5.167938 2.510471 
1 1 1  -19   20   19 o  100.279   1.5953   99.439   2.1973  111.968   5.2808   90.510   3.7632  105.563   2.5012   94.995   1.9807 10.56863 3.190524 
1 1 1  -19   20   20 o   73.004   1.3813   52.266   1.3940   64.635   3.3331   43.374   2.3962   80.245   2.0768   65.763   1.8218 14.48151 2.762647 
1 1 1  -19   20   21 o  149.079   1.8890  219.591   3.8963  261.203   9.2467  189.287   6.7338  160.976   2.8721  137.182   2.4543 23.79370 3.777915 
1 1 1  -19   20   22 o   86.907   1.4255   75.861   1.7516   78.296   3.5420   73.479   3.4652   88.288   2.0059   85.525   2.0258 2.762703 2.850937 
1 1 1  -19   20   23 o   82.805   1.4407   68.858   1.6863   66.530   3.2932   71.301   3.4560   81.374   2.0235   84.236   2.0514 -2.861618 2.881434 
1 1 1  -19   20   24 o   67.004   1.4079   44.849   1.2926   47.121   3.0689   43.195   2.2333   68.413   2.2429   65.595   1.7024 2.818214 2.815811 
1 1 1  -19   20   25 o   29.548   2.1889   8.8834   0.9103   8.2299   1.8678   9.5048   1.7756   28.459   3.2816   30.637   2.8978 -2.178640 4.377894 
1 1 1  -19   20   26 o   56.746   1.3450   32.124   1.0260   30.874   1.7142   33.989   2.5559   55.445   1.5458   58.048   2.2016 -2.602467 2.690064 
1 1 1  -19   20   27 o   34.555   1.9335   11.714   0.8949   10.021   1.4500   14.445   2.3378   31.482   2.3029   37.628   3.1064 -6.146664 3.866930 
1 1 1  -19   20   28 o   23.948   2.6441   5.6113   0.8218   4.6264   1.2718   7.4097   2.3224   21.281   2.9882   26.615   4.3630 -5.334333 5.288219 
1 1 1  -19   20   29 o   69.263   1.6305   48.156   1.5479   45.063   2.6573   52.473   3.7079   66.758   1.9902   71.768   2.5833 -5.009506 3.261018 
1 1 1  -19   20   30 o   45.548   1.7321   20.798   1.0660   19.231   1.7787   23.141   2.6604   43.569   2.0412   47.526   2.7988 -3.956474 3.464110 
1 1 1  -19   20   31 o   28.555   2.6512   8.4690   1.0277   8.0118   1.7418   9.1269   2.5068   27.829   3.1295   29.281   4.2805 -1.451849 5.302437 
1 1 1  -19   20   32 o   34.760   1.8470   12.252   0.8807   11.237   1.5084   13.677   2.1166   33.169   2.2737   36.350   2.9114 -3.180660 3.694061 
1 1 1  -19   20   33 o   16.870   3.7915   2.8883   0.9182   1.6128   1.3732   5.4620   2.7709   12.582   4.4075   21.158   6.1705 -8.576255 7.582922 
1 1 1  -19   20   34 o   36.789   2.0218   14.087   1.0137   14.125   1.7603   14.036   2.3900   37.070   2.3742   36.509   3.2732 0.5606003 4.043600 
1 1 1  -19   20   35 o   21.787   3.7492   5.6129   1.0697   5.6064   1.6466   5.6248   3.0536   22.810   3.6093   20.764   6.5725 2.046345 7.498330 
1 1 1  -19   20   36 o   26.664   2.6698   7.7483   0.9983   6.7154   1.8155   9.0102   2.2180   24.778   3.6636   28.549   3.8845 -3.771383 5.339603 
1 1 1  -19   20   37 o   15.160   4.1369   2.5662   1.2182   2.4515   2.0214   2.7402   3.0659   14.612   5.3243   15.708   6.3329 -1.096154 8.273712 
1 1 1  -19   20   38 o   12.265   3.5882   1.2002   1.0008   1.1028   1.7879   1.3240   2.2733   11.736   4.7966   12.795   5.3378 -1.059837 7.176349 
1 1 1  -19   21    1 o   99.843   1.4130   99.616   1.9900  103.422   4.1963   96.184   3.7847  101.651   2.0641   98.035   1.9303 3.615875 2.826028 
1 1 1  -19   21    2 o   62.627   1.1676   39.105   1.0263   41.165   2.2426   37.368   1.8924   64.139   1.7482   61.114   1.5482 3.025421 2.335198 
1 1 1  -19   21    3 o   85.749   1.2755   73.386   1.5427   78.545   3.2686   68.776   2.9215   88.594   1.8447   82.904   1.7620 5.689674 2.550969 
1 1 1  -19   21    4 o  136.294   1.9463  182.647   3.5841  205.898   8.9917  167.236   5.9597  143.342   3.1365  129.247   2.3055 14.09465 3.892678 
1 1 1  -19   21    5 o  178.404   2.1502  309.871   4.6115  347.253   14.162  291.821   6.8383  186.054   3.8059  170.753   2.0024 15.30096 4.300470 
1 1 1  -19   21    6 o   55.117   1.6862   29.068   0.9927   33.700   3.6035   27.307   1.3701   57.989   3.1070   52.246   1.3112 5.742554 3.372384 
1 1 1  -19   21    7 o  118.389   1.6458  139.543   2.4238  143.087   6.8813  137.616   3.7417  119.502   2.8791  117.275   1.5953 2.227585 3.291552 
1 1 1  -19   21    8 o   79.600   1.7497   63.113   1.7643   64.752   4.8660   62.180   2.7679   80.376   3.0270   78.824   1.7557 1.552315 3.499356 
1 1 1  -19   21    9 o   59.141   1.7846   36.569   1.1742   31.193   3.6710   39.097   1.7265   55.770   3.2912   62.512   1.3809 -6.741505 3.569160 
1 1 1  -19   21   10 o  128.020   1.9540  160.997   2.9485  173.823   9.2068  154.955   4.3377  131.613   3.4977  124.427   1.7431 7.186401 3.907919 
1 1 1  -19   21   11 f  124.554   1.7376  151.657   2.8806  174.554   7.5110  137.413   4.6725  131.955   2.8461  117.152   1.9942 14.80296 3.475185 
1 1 1  -19   21   12 o   22.679   3.1222   0.0000   0.0000  ?   ?    5.1610   1.4162  ?   ?    22.679   3.1222      ?      ? 
1 1 1  -19   21   13 o  141.748   3.4448   0.0000   0.0000  ?   ?   201.913   9.7659  ?   ?   141.748   3.4448      ?      ? 
1 1 1  -19   21   14 o   60.420   1.3126   36.725   1.1144   32.029   2.2333   41.401   2.2241   56.542   1.9750   64.298   1.7295 -7.756676 2.625215 
1 1 1  -19   21   15 o   92.231   1.4285   83.919   1.8323   98.946   4.2578   72.567   3.2164   99.354   2.1427   85.107   1.8896 14.24609 2.856912 
1 1 1  -19   21   16 o   64.391   1.3209   39.934   1.1505   51.920   2.9645   32.333   1.8801   71.966   2.0596   56.816   1.6545 15.14972 2.641870 
1 1 1  -19   21   17 o  117.273   1.7410  138.189   2.8735  136.596   6.0672  139.622   5.4589  116.602   2.6017  117.944   2.3142 -1.341743 3.481988 
1 1 1  -19   21   18 o   13.477   3.0358   1.7865   0.6361   1.9169   1.5206   1.6927   1.0936   14.059   4.6489   12.895   3.9054 1.163602 6.071646 
1 1 1  -19   21   19 o   48.591   1.5759   23.066   1.0037   26.647   2.7003   20.948   1.5974   51.472   2.6231   45.710   1.7473 5.761360 3.151788 
1 1 1  -19   21   20 o  114.406   1.7370  130.485   2.7492  141.042   6.3990  122.533   4.8200  118.360   2.7032  110.451   2.1820 7.909470 3.473914 
1 1 1  -19   21   21 o   47.698   1.5216   22.811   1.0187   23.581   2.2149   22.155   1.8862   48.427   2.2869   46.970   2.0079 1.456974 3.043257 
1 1 1  -19   21   22 o   21.919   2.3036   4.8679   0.7094   4.7800   1.5084   4.9459   1.3394   21.714   3.4732   22.124   3.0270 -0.4097519 4.607156 
1 1 1  -19   21   23 o   36.648   1.4959   13.330   0.7655   15.701   1.7449   11.477   1.3640   39.505   2.2085   33.792   2.0182 5.712528 2.991723 
1 1 1  -19   21   24 o   37.147   1.8999   13.452   0.9296   16.303   2.5068   11.772   1.4776   40.098   3.1258   34.196   2.1605 5.901749 3.799775 
1 1 1  -19   21   25 o   45.550   1.9421   21.136   1.2227   19.860   2.7249   22.174   2.2180   44.225   3.0807   46.876   2.3658 -2.651043 3.884278 
1 1 1  -19   21   26 o   38.229   1.7859   14.700   0.8973   14.371   1.4623   15.222   2.3224   37.774   1.9356   38.684   3.0018 -0.9097061 3.571736 
1 1 1  -19   21   27 o   38.365   2.0227   15.130   1.0564   15.941   1.8616   14.067   2.4422   39.679   2.3459   37.052   3.2957 2.626934 4.045348 
1 1 1  -19   21   28 f   10.146   3.0349   0.0835   0.7684   0.6697   1.4223  -0.6052   1.6712   10.796   4.3297   9.4952   4.2539 1.301000 6.069732 
1 1 1  -19   21   29 o   44.036   1.8630   19.583   1.1174   18.546   1.9016   21.062   2.7095   42.761   2.2235   45.312   2.9898 -2.551540 3.725976 
1 1 1  -19   21   30 o   35.600   2.2313   13.201   0.9594   13.461   1.4684   12.709   2.7679   36.447   2.0144   34.754   3.9821 1.693512 4.462652 
1 1 1  -19   21   31 o   11.115   3.3985   0.2311   0.8498   0.5437   1.2288  -0.4700   2.7556   9.9071   4.0031   12.323   5.4931 -2.416191 6.796949 
1 1 1  -19   21   32 o   23.063   3.3180   5.1496   0.9812   2.5436   1.4500   10.605   3.0351   15.127   4.4800   31.000   4.8954 -15.87276 6.635942 
1 1 1  -19   21   33 o   49.366   1.9151   25.098   1.2990   24.278   2.2641   26.201   3.0474   48.645   2.3272   50.087   3.0422 -1.442078 3.830186 
1 1 1  -19   21   34 o   17.911   3.5177   3.7102   1.0003   4.8660   1.4899   1.3486   3.0443   21.367   3.4865   14.455   6.1108 6.912113 7.035445 
1 1 1  -19   21   35 o   13.024   3.7294   1.2658   1.0062   1.6896   1.4899   0.3840   3.0996   12.739   4.5781   13.308   5.8886 -0.5688725 7.458849 
1 1 1  -19   21   36 o   45.779   2.0490   22.827   1.2233   25.531   2.0951   19.031   2.9399   49.745   2.1058   41.813   3.5155 7.931454 4.097970 
1 1 1  -19   21   37 o   18.666   3.6579   4.4883   1.1200   6.0180   1.8002   1.9692   2.9645   22.862   4.0844   14.471   6.0696 8.390617 7.315867 
1 1 1  -19   21   38 o   16.753   4.2651   3.6351   1.2278   3.1089   1.9907   4.4820   3.2041   15.708   5.3191   17.799   6.6686 -2.090715 8.530114 
1 1 1  -19   22    1 o   58.744   1.1593   33.551   0.9279   41.134   2.3224   28.505   1.5452   64.111   1.8113   53.377   1.4475 10.73406 2.318573 
1 1 1  -19   22    2 o  165.172   1.8455  273.098   4.3061  279.002   8.9057  267.571   8.3374  166.894   2.6681  163.451   2.5504 3.442856 3.690980 
1 1 1  -19   22    3 o  115.976   1.3585  134.631   2.2280  136.609   4.4513  132.649   4.4605  116.830   1.9051  115.122   1.9373 1.707382 2.717052 
1 1 1  -19   22    4 o   35.979   2.1072   9.7046   0.6395   20.076   3.5451   7.4219   0.7803   44.721   3.9635   27.237   1.4324 17.48490 4.214419 
1 1 1  -19   22    5 o   89.278   1.5787   80.627   1.6220   77.556   5.0473   82.081   2.3900   87.977   2.8685   90.579   1.3193 -2.602402 3.157386 
1 1 1  -19   22    6 o  105.739   1.6849  113.939   2.1732  105.649   6.1501  118.468   3.3608  102.668   2.9951  108.810   1.5443 -6.141815 3.369846 
1 1 1  -19   22    7 o  106.452   1.5372  113.774   2.1314  112.119   5.5296  114.813   3.4683  105.790   2.6135  107.113   1.6190 -1.323425 3.074307 
1 1 1  -19   22    8 o   61.263   1.9405   35.473   1.0789   41.847   4.7647   33.608   1.3947   64.566   3.6897   57.960   1.2031 6.605930 3.880951 
1 1 1  -19   22    9 o   38.144   1.4336   0.0000   0.0000  ?   ?    14.558   1.0936  ?   ?    38.144   1.4336      ?      ? 
1 1 1  -19   22   10 o   42.666   3.3863   16.787   1.1325   21.111   5.9689   15.775   1.3978   45.635   6.5398   39.698   1.7605 5.937485 6.772610 
1 1 1  -19   22   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   22   12 o  166.303   2.2747  279.107   5.2995  297.329   10.076  258.890   11.179  172.119   2.9271  160.487   3.4828 11.63203 4.549494 
1 1 1  -19   22   13 o  142.322   1.7863  203.323   3.5902  189.088   7.1301  217.762   7.2315  137.288   2.5968  147.356   2.4537 -10.06754 3.572677 
1 1 1  -19   22   14 o   40.545   1.5129   16.016   0.8177   18.871   2.1381   14.248   1.3240   43.373   2.4648   37.716   1.7552 5.656658 3.025900 
1 1 1  -19   22   15 o   60.851   1.4066   37.126   1.1326   37.048   2.8631   37.177   1.8739   60.770   2.3557   60.932   1.5377 -0.1614265 2.813144 
1 1 1  -19   22   16 o  111.532   1.5826  124.493   2.4766  129.233   5.4006  120.478   4.5742  113.463   2.3799  109.601   2.0868 3.862305 3.165191 
1 1 1  -19   22   17 o   64.918   1.3606   41.770   1.2122   45.717   2.9000   38.935   2.0828   67.502   2.1481   62.334   1.6707 5.167347 2.721278 
1 1 1  -19   22   18 o   47.570   1.4205   21.693   0.9127   29.433   2.3716   16.850   1.4838   54.147   2.1900   40.994   1.8097 13.15257 2.840961 
1 1 1  -19   22   19 o   42.019   1.5864   18.185   0.8733   15.670   2.1350   19.925   1.4776   39.456   2.7056   44.582   1.6572 -5.126575 3.172802 
1 1 1  -19   22   20 o   58.131   1.3805   32.393   1.0250   40.080   2.9430   28.284   1.5729   63.137   2.3306   53.124   1.4804 10.01283 2.761034 
1 1 1  -19   22   21 o  125.608   1.6554  157.747   2.9191  173.884   6.4266  144.316   5.3483  131.421   2.4450  119.795   2.2323 11.62699 3.310800 
1 1 1  -19   22   22 o   76.696   1.4129   59.147   1.5306   55.910   3.0659   62.374   3.0566   74.589   2.0552   78.804   1.9394 -4.214752 2.825766 
1 1 1  -19   22   23 o   20.901   2.7035   4.5689   0.7684   2.8385   1.4316   6.5741   1.6589   16.346   4.3150   25.456   3.2583 -9.109789 5.407042 
1 1 1  -19   22   24 o   25.131   2.4757   6.3182   0.8161   6.9642   2.1596   5.9259   1.3117   26.054   4.1446   24.209   2.7092 1.844469 4.951465 
1 1 1  -19   22   25 o   27.510   2.4098   7.8157   0.9208   9.3634   1.8248   6.2392   1.8586   30.354   3.0058   24.665   3.7675 5.688570 4.819670 
1 1 1  -19   22   26 o   9.1513   2.8894  -0.5129   0.7098  -0.9062   1.1643   0.1014   1.8186   7.3219   3.3822   10.981   4.6856 -3.658962 5.778755 
1 1 1  -19   22   27 o   17.546   2.8732   3.3953   0.7426   4.7831   1.3425   1.6773   1.6620   21.622   3.1043   13.469   4.8356 8.153827 5.746326 
1 1 1  -19   22   28 o   21.869   3.1353   5.2715   0.8856   5.7876   1.4623   4.4790   2.2456   23.744   3.0793   19.994   5.4625 3.750080 6.270647 
1 1 1  -19   22   29 o   26.737   2.8780   7.6940   0.9437   7.9626   1.5145   7.2499   2.5037   27.904   2.7138   25.570   5.0761 2.333841 5.755981 
1 1 1  -19   22   30 o   29.297   2.8584   10.094   0.9071   12.125   1.4254   6.5403   2.4945   34.569   2.0617   24.025   5.3320 10.54387 5.716706 
1 1 1  -19   22   31 o   40.387   2.0946   16.548   1.0569   15.698   1.6251   18.128   3.0228   39.286   2.0683   41.489   3.6430 -2.203175 4.189167 
1 1 1  -19   22   32 o   42.904   2.1622   18.415   1.1951   16.103   1.8555   22.598   3.3577   39.639   2.3405   46.170   3.6362 -6.531216 4.324374 
1 1 1  -19   22   33 o   16.996   3.6000   3.3161   0.9542   4.0704   1.8678   2.5283   1.9507   18.778   4.9159   15.215   5.2605 3.563175 7.199940 
1 1 1  -19   22   34 o   42.201   2.1275   18.688   1.1990   18.460   2.0091   19.025   2.9737   42.279   2.3760   42.124   3.5297 0.1551895 4.254920 
1 1 1  -19   22   35 o   12.777   3.7704   1.0922   1.0586   1.3793   1.6036   0.5345   3.1150   12.158   4.6729   13.396   5.9185 -1.238569 7.540868 
1 1 1  -19   22   36 o   40.551   2.2309   17.674   1.2178   18.328   2.1043   16.776   2.8907   41.920   2.5099   39.182   3.6888 2.737930 4.461733 
1 1 1  -19   22   37 o   14.890   4.0017   2.4170   1.1050   2.7371   1.5913   1.6896   3.6157   15.057   4.7418   14.723   6.4474 0.3340607 8.003343 
1 1 1  -19   22   38 o   20.992   4.6223   6.1575   1.4170   4.8691   2.2395   8.3773   3.8584   19.152   5.5350   22.833   7.4045 -3.681065 9.244598 
1 1 1  -19   23    1 o  139.916   1.6005  195.977   3.1477  196.930   6.7338  195.139   5.9105  140.224   2.4011  139.609   2.1168 0.6150970 3.200971 
1 1 1  -19   23    2 o   52.621   1.1484   27.778   0.8516   25.491   1.7203   30.020   1.6865   50.469   1.7043   54.773   1.5396 -4.303299 2.296727 
1 1 1  -19   23    3 o   40.057   1.2851   16.012   0.6833   25.682   1.5852   8.6845   1.2012   50.661   1.5645   29.453   2.0391 21.20757 2.570112 
1 1 1  -19   23    4 o  120.405   1.9304  146.245   2.6355  142.676   8.4019  147.877   3.8400  119.246   3.5229  121.563   1.5794 -2.317307 3.860779 
1 1 1  -19   23    5 o  144.107   2.2041  206.302   3.6492  213.522   11.646  203.007   5.3146  145.801   3.9938  142.412   1.8659 3.389816 4.408154 
1 1 1  -19   23    6 o   67.100   1.6074   45.030   1.2471   45.260   3.9107   44.922   1.8309   67.194   2.9100   67.006   1.3662 0.1881638 3.214735 
1 1 1  -19   23    7 o   12.171   4.6951   0.0000   0.0000  ?   ?    0.9646   1.6220  ?   ?    12.171   4.6951      ?      ? 
1 1 1  -19   23    8 o  116.855   2.0627  127.662   2.5772  159.910   9.5508  115.744   3.5297  126.171   3.7849  107.539   1.6411 18.63241 4.125368 
1 1 1  -19   23    9 o   38.483   1.5766   0.0000   0.0000  ?   ?    14.822   1.2134  ?   ?    38.483   1.5766      ?      ? 
1 1 1  -19   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   23   11 o  150.551   1.8220  224.497   3.7872  249.938   8.9395  205.796   6.5710  157.814   2.8323  143.289   2.2929 14.52475 3.644087 
1 1 1  -19   23   12 o   92.335   1.2945   85.486   1.6709   84.354   3.6465   86.443   3.0843   91.757   1.9870   92.913   1.6598 -1.156059 2.589045 
1 1 1  -19   23   13 o   76.706   1.3743   59.490   1.4601   54.021   3.1918   64.100   2.6911   73.409   2.1740   80.004   1.6818 -6.595016 2.748607 
1 1 1  -19   23   14 o   61.287   1.4349   37.983   1.1584   36.099   2.9061   39.232   1.9261   59.981   2.4225   62.593   1.5386 -2.612114 2.869842 
1 1 1  -19   23   15 o   48.888   1.2483   23.826   0.8157   24.597   2.0429   23.313   1.3578   49.525   2.0625   48.252   1.4070 1.273178 2.496697 
1 1 1  -19   23   16 o   68.354   1.3346   46.612   1.2767   49.591   2.8355   44.172   2.3224   70.318   2.0162   66.389   1.7491 3.929054 2.669137 
1 1 1  -19   23   17 o   82.618   1.4792   68.127   1.6846   71.298   3.9291   65.747   2.9491   84.257   2.3316   80.978   1.8209 3.278748 2.958411 
1 1 1  -19   23   18 o   40.262   1.4107   16.036   0.7686   17.630   1.9077   14.961   1.2872   41.892   2.2769   38.632   1.6660 3.260803 2.821302 
1 1 1  -19   23   19 o   28.271   1.8839   7.9066   0.7368   10.758   1.7019   5.7293   1.2995   32.692   2.6029   23.850   2.7242 8.842089 3.767820 
1 1 1  -19   23   20 o   39.404   1.5091   15.168   0.8159   21.615   1.9599   10.571   1.3978   46.378   2.1130   32.430   2.1550 13.94775 3.018125 
1 1 1  -19   23   21 o  120.452   1.6352  145.556   2.7713  153.176   5.9689  138.953   5.1732  123.352   2.4195  117.553   2.2004 5.798782 3.270404 
1 1 1  -19   23   22 o   81.081   1.5006   65.935   1.7154   73.921   3.6250   58.761   3.2563   85.730   2.1142   76.432   2.1302 9.298248 3.001261 
1 1 1  -19   23   23 o   63.440   1.5247   39.990   1.3518   48.842   3.0566   32.972   2.4238   69.644   2.1945   57.235   2.1174 12.40879 3.049445 
1 1 1  -19   23   24 o   73.040   1.6322   53.397   1.6670   58.841   3.7448   49.029   3.0044   76.327   2.4531   69.753   2.1536 6.574791 3.264318 
1 1 1  -19   23   25 o   38.873   1.8030   15.375   0.9841   13.750   2.0122   16.930   1.9261   36.818   2.7326   40.928   2.3531 -4.110550 3.606090 
1 1 1  -19   23   26 o   25.589   2.7462   7.1908   0.8178   7.9626   1.2872   5.8460   2.2426   28.051   2.2944   23.128   4.9902 4.922956 5.492416 
1 1 1  -19   23   27 o   32.910   2.1621   11.318   0.9413   12.276   1.6097   9.9686   2.2671   34.791   2.3135   31.029   3.6533 3.761959 4.324188 
1 1 1  -19   23   28 o   18.654   3.3956   3.7603   0.8307   3.6864   1.2749   3.8984   2.3839   18.586   3.5566   18.723   5.7855 -0.1369438 6.791222 
1 1 1  -19   23   29 o   29.005   2.5907   8.5532   0.9443   7.9595   1.4531   9.6553   2.6972   27.906   2.6035   30.104   4.4798 -2.198017 5.181375 
1 1 1  -19   23   30 o   16.933   3.0475   2.7014   1.0067   5.7201   1.7080  -1.6312   2.4515   23.353   3.6570   10.513   4.8760 12.83922 6.095004 
1 1 1  -19   23   31 o   11.556   3.3348   0.3539   0.9128   1.5268   1.4070  -1.8125   2.5989   12.477   4.4523   10.634   4.9659 1.843287 6.669561 
1 1 1  -19   23   32 o   33.364   2.4631   12.304   1.0499   14.460   1.8033   9.2989   2.5129   37.507   2.4039   29.220   4.3000 8.287474 4.926284 
1 1 1  -19   23   33 o   28.031   3.7608   9.4597   1.4032   11.925   2.5897   6.5434   3.0628   33.260   3.8931   22.802   6.4357 10.45787 7.521574 
1 1 1  -19   23   34 o   14.531   3.8949   1.4142   1.0560  -0.5683   1.6067   5.2163   3.0812   9.0606   4.1094   20.001   6.6176 -10.94047 7.789766 
1 1 1  -19   23   35 o   16.381   3.5300   2.9649   0.9691   0.9431   1.7050   5.6279   2.2456   11.437   4.6809   21.325   5.2851 -9.888363 7.060004 
1 1 1  -19   23   36 o   47.009   2.4750   24.399   1.5184   25.863   2.5498   22.244   3.7540   49.672   2.5666   44.346   4.2326 5.326637 4.950001 
1 1 1  -19   23   37 o   14.335   4.0072   2.1523   1.0401   1.5084   1.5329   3.5113   3.2348   12.137   4.5966   16.532   6.5651 -4.394226 8.014344 
1 1 1  -19   24    1 o   52.550   1.2188   27.022   0.8635   31.172   2.1903   24.321   1.4254   55.799   1.9627   49.301   1.4456 6.498314 2.437621 
1 1 1  -19   24    2 o  125.670   1.8107  158.228   3.2166  151.078   6.3498  165.568   6.5188  122.791   2.5856  128.550   2.5355 -5.758850 3.621365 
1 1 1  -19   24    3 o   18.972   1.9512   0.0000   0.0000  ?   ?    3.6035   0.7404  ?   ?    18.972   1.9512      ?      ? 
1 1 1  -19   24    4 o  160.049   1.9751   0.0000   0.0000  ?   ?   256.463   6.3222  ?   ?   160.049   1.9751      ?      ? 
1 1 1  -19   24    5 o   34.951   3.1436   8.5525   0.7609   19.587   5.3238   6.7123   0.8878   44.005   6.0491   25.896   1.7142 18.10877 6.287249 
1 1 1  -19   24    6 o  100.569   2.1636   92.118   1.9856  120.554   8.9733   84.038   2.5498  109.495   4.0976   91.643   1.3911 17.85252 4.327282 
1 1 1  -19   24    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   24    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   24    9 o  121.103   1.6488   0.0000   0.0000  ?   ?   146.829   3.9936  ?   ?   121.103   1.6488      ?      ? 
1 1 1  -19   24   10 o   52.410   2.0240   27.148   0.9963   28.425   4.0827   26.736   1.3179   53.133   3.8420   51.687   1.2749 1.445751 4.047972 
1 1 1  -19   24   11 o   58.361   1.2844   33.795   0.9849   35.577   2.5682   32.686   1.5974   59.577   2.1553   57.144   1.3977 2.433445 2.568882 
1 1 1  -19   24   12 o   26.784   1.5689   6.9901   0.5526   8.1377   1.4807   6.3068   0.8817   28.476   2.5999   25.093   1.7568 3.382814 3.137849 
1 1 1  -19   24   13 o  101.916   1.4494  104.000   2.0427  105.158   4.6694  103.099   3.6311  102.389   2.2802  101.442   1.7897 0.9473877 2.898732 
1 1 1  -19   24   14 o   72.416   1.3866   52.978   1.3878   49.167   3.0812   56.101   2.5252   70.004   2.2007   74.828   1.6873 -4.823753 2.773128 
1 1 1  -19   24   15 o   32.123   1.3202   10.116   0.5762   11.787   1.4377   8.9979   0.9615   34.278   2.0971   29.969   1.6042 4.309603 2.640334 
1 1 1  -19   24   16 o   87.044   1.3575   76.135   1.6553   74.051   3.5604   77.946   3.0935   85.908   2.0722   88.181   1.7541 -2.272499 2.714947 
1 1 1  -19   24   17 o  123.106   1.6640  151.436   2.8579  161.194   6.4328  143.634   5.1425  126.606   2.5405  119.606   2.1498 6.999359 3.327991 
1 1 1  -19   24   18 o  113.530   1.5882  128.985   2.5212  135.524   5.6033  123.636   4.5834  116.093   2.4133  110.966   2.0652 5.126999 3.176332 
1 1 1  -19   24   19 o   74.937   1.4649   57.030   1.5128   51.308   3.3454   61.753   2.7617   71.421   2.3420   78.453   1.7601 -7.032707 2.929703 
1 1 1  -19   24   20 o   24.572   2.0612   5.9050   0.6956   7.8152   1.7080   4.5926   1.1735   27.806   3.0713   21.338   2.7497 6.467716 4.122377 
1 1 1  -19   24   21 o   40.073   1.5177   16.100   0.8575   17.928   1.8155   14.463   1.6251   42.222   2.1500   37.924   2.1426 4.298557 3.035322 
1 1 1  -19   24   22 o   92.080   1.5415   84.124   1.9785   99.434   4.5527   72.358   3.4990   99.351   2.2912   84.810   2.0628 14.54077 3.083025 
1 1 1  -19   24   23 o   65.573   1.4800   42.894   1.3499   47.112   3.0966   39.635   2.3931   68.366   2.2647   62.779   1.9060 5.587025 2.959983 
1 1 1  -19   24   24 o   46.866   1.7839   22.128   1.1516   22.929   2.6819   21.525   2.0183   47.538   2.8207   46.193   2.1846 1.344921 3.567781 
1 1 1  -19   24   25 o   63.170   1.4886   39.814   1.3160   47.327   2.9614   33.804   2.3685   68.456   2.1630   57.885   2.0459 10.57086 2.977282 
1 1 1  -19   24   26 o   30.293   2.7068   9.5467   1.1450   11.588   2.3531   7.6124   2.2303   33.546   3.5074   27.041   4.1239 6.504992 5.413696 
1 1 1  -19   24   27 o   36.986   1.9970   14.185   0.9567   14.875   1.5729   13.114   2.4422   38.342   2.0511   35.631   3.4271 2.710819 3.994022 
1 1 1  -19   24   28 o   30.071   2.6017   9.4296   1.0387   9.4863   1.7357   9.3450   2.5866   30.423   2.8526   29.719   4.3519 0.7039223 5.203464 
1 1 1  -19   24   29 o   39.670   1.9451   16.489   0.9908   17.646   1.6282   14.690   2.5313   41.735   1.9506   37.604   3.3658 4.131023 3.890136 
1 1 1  -19   24   30 o   24.960   3.1215   7.1925   0.9558   8.4572   1.5821   5.2623   2.4146   28.654   2.7607   21.267   5.5995 7.386810 6.243012 
1 1 1  -19   24   31 o   21.489   3.4003   5.4915   0.9807   6.6632   1.5913   3.6096   2.5559   25.260   3.1498   17.717   6.0272 7.543484 6.800595 
1 1 1  -19   24   32 o   36.628   2.1949   13.774   1.0111   13.105   1.5667   14.991   2.8508   35.798   2.1883   37.457   3.8054 -1.659256 4.389748 
1 1 1  -19   24   33 o   16.669   3.4237   3.2184   0.8758   4.0059   1.2933   1.5667   2.7126   19.111   3.5154   14.227   5.8762 4.883726 6.847432 
1 1 1  -19   24   34 f   25.636   2.9720   7.5599   0.9697   8.4664   1.6712   6.3068   2.3101   28.337   2.9488   22.936   5.1610 5.400955 5.944038 
1 1 1  -19   24   35 o   18.974   3.4115   4.3868   1.1370   6.8444   1.8432   0.4301   2.9676   25.000   3.6863   12.949   5.7415 12.05187 6.823057 
1 1 1  -19   24   36 o   13.705   3.9064   1.7389   1.1756   2.3255   1.9261   0.8202   3.0167   14.187   5.1947   13.224   5.8357 0.9627924 7.812802 
1 1 1  -19   24   37 o   10.320   3.4717  -1.5885   1.2780  -1.5944   2.0644  -1.5790   3.3546   9.0470   4.2768   11.593   5.4699 -2.545820 6.943433 
1 1 1  -19   25    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   25    2 o   28.490   1.6983   0.0000   0.0000  ?   ?    8.1254   0.9677  ?   ?    28.490   1.6983      ?      ? 
1 1 1  -19   25    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   25    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   25    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   25    6 o   37.936   1.4941   0.0000   0.0000  ?   ?    14.405   1.1336  ?   ?    37.936   1.4941      ?      ? 
1 1 1  -19   25    7 o   73.550   1.9062   55.405   1.4101   51.837   5.1517   56.749   1.9415   71.795   3.5878   75.304   1.2891 -3.509064 3.812351 
1 1 1  -19   25    8 o   69.276   1.5650   45.078   1.0873   54.875   4.3192   41.782   1.4531   73.931   2.9211   64.620   1.1243 9.310745 3.130022 
1 1 1  -19   25    9 f   69.398   1.6671   47.273   1.2035   50.636   4.4052   46.009   1.6558   70.991   3.1027   67.805   1.2210 3.185753 3.334281 
1 1 1  -19   25   10 o   66.992   1.7980   43.628   1.1587   47.948   4.6879   42.209   1.5391   69.039   3.3951   64.945   1.1849 4.094109 3.595905 
1 1 1  -19   25   11 o   27.954   1.7504   8.5352   0.5542   6.0211   1.5790   9.8949   0.8540   24.468   3.2267   31.440   1.3582 -6.972292 3.500874 
1 1 1  -19   25   12 o   54.778   1.3379   30.442   0.9350   28.643   2.4760   31.534   1.5022   53.431   2.3170   56.124   1.3383 -2.693130 2.675752 
1 1 1  -19   25   13 o  122.044   1.5155  149.122   2.5325  151.459   5.9627  147.398   4.4022  122.819   2.4275  121.269   1.8150 1.549294 3.030994 
1 1 1  -19   25   14 o   18.468   2.4991   3.6128   0.5936   3.0321   1.4776   4.0028   0.9923   16.973   4.3364   19.962   2.4853 -2.989016 4.998152 
1 1 1  -19   25   15 o   29.379   1.4605   8.2679   0.5743   10.921   1.5237   6.6632   0.9216   32.978   2.3102   25.781   1.7874 7.197002 2.920923 
1 1 1  -19   25   16 o   67.714   1.3902   45.923   1.2797   46.522   3.0659   45.493   2.1965   68.057   2.2524   67.371   1.6301 0.6863556 2.780418 
1 1 1  -19   25   17 o   40.348   1.6576   16.147   0.8150   17.068   2.4084   15.676   1.2319   41.148   2.9266   39.548   1.5574 1.599472 3.315189 
1 1 1  -19   25   18 o   82.817   1.3978   68.402   1.6036   72.837   3.7018   65.013   2.8293   85.134   2.1741   80.500   1.7573 4.633606 2.795510 
1 1 1  -19   25   19 o   47.812   1.3491   22.005   0.8682   28.723   2.2671   17.836   1.4070   53.457   2.1205   42.166   1.6684 11.29131 2.698163 
1 1 1  -19   25   20 o   50.319   1.3885   25.452   0.9868   23.768   1.9599   27.160   1.9876   48.636   2.0149   52.002   1.9110 -3.366768 2.777045 
1 1 1  -19   25   21 o   99.141   1.4987   97.960   2.0657  107.738   4.7493   90.433   3.6557  103.425   2.2960   94.856   1.9270 8.568947 2.997471 
1 1 1  -19   25   22 o   45.607   1.4927   20.906   0.9517   21.304   2.0982   20.576   1.7418   45.978   2.2817   45.236   1.9253 0.7421150 2.985446 
1 1 1  -19   25   23 o   39.832   1.8675   15.656   1.0250   21.679   2.4361   11.280   1.7695   46.282   2.6318   33.382   2.6503 12.89966 3.735035 
1 1 1  -19   25   24 o   49.703   1.7568   24.430   1.1848   28.616   2.9676   21.648   1.9722   53.085   2.7951   46.321   2.1289 6.764271 3.513509 
1 1 1  -19   25   25 o   41.398   1.7018   17.363   0.9948   18.847   2.0367   15.947   1.9446   43.136   2.3608   39.659   2.4516 3.476994 3.403501 
1 1 1  -19   25   26 o   22.088   3.4555   5.3940   1.0852   3.6157   2.2272   7.0840   2.1166   18.136   5.5897   26.040   4.0642 -7.903645 6.910983 
1 1 1  -19   25   27 o   22.688   3.2875   5.9395   0.9236   6.9642   1.4561   4.1626   2.5252   26.098   2.7897   19.279   5.9539 6.819811 6.575061 
1 1 1  -19   25   28 o   35.997   2.1861   13.485   1.0515   14.057   1.7940   12.675   2.5405   37.141   2.4152   34.854   3.6446 2.287270 4.372190 
1 1 1  -19   25   29 o   14.771   3.5819   2.2034   0.8646   2.3962   1.3394   1.8524   2.4392   14.795   4.2820   14.747   5.7433 0.4811096E-01 7.163874 
1 1 1  -19   25   30 o   30.778   2.6781   9.9221   1.0222   9.6123   1.5759   10.494   2.9092   30.576   2.5771   30.979   4.6954 -0.4027576 5.356126 
1 1 1  -19   25   31 o   24.122   3.3088   5.9872   0.9246   4.9091   1.3302   8.4449   3.0321   21.672   3.0688   26.571   5.8629 -4.898441 6.617502 
1 1 1  -19   25   32 o   14.146   3.6527   2.0005   0.9464   1.3855   1.7019   2.7709   2.1320   12.527   4.8142   15.766   5.4948 -3.239278 7.305440 
1 1 1  -19   25   33 o   29.843   2.8461   8.9753   1.0675   6.8966   1.5882   13.237   3.2563   25.538   3.1096   34.149   4.7678 -8.611191 5.692214 
1 1 1  -19   25   34 o   13.497   3.6443   1.6437   1.0160   2.5006   1.6189   0.1997   2.7279   14.641   4.7969   12.353   5.4876 2.288396 7.288605 
1 1 1  -19   25   35 o   20.525   3.7967   5.1515   1.0238   5.2838   1.4838   4.8568   3.3024   22.137   3.3514   18.913   6.8139 3.223520 7.593463 
1 1 1  -19   25   36 o   29.443   3.7145   11.313   1.3111   13.606   2.1535   7.7445   3.3515   35.614   3.0233   23.271   6.7860 12.34296 7.429051 
1 1 1  -19   26    1 o   46.461   1.0665   21.029   0.6809   26.278   1.6650   17.397   1.1520   51.231   1.6250   41.691   1.3816 9.539997 2.132930 
1 1 1  -19   26    2 o  261.302   3.0892  676.102   9.4731  725.431   29.657  652.950   13.919  267.500   5.5434  255.103   2.7282 12.39668 6.178342 
1 1 1  -19   26    3 o  116.292   1.8132  135.352   2.3711  136.391   7.7199  134.891   3.4222  116.498   3.3133  116.086   1.4740 0.4122238 3.626406 
1 1 1  -19   26    4 f   77.501   1.6104   58.347   1.2402   64.235   4.8353   56.316   1.6681   79.980   3.0228   75.023   1.1117 4.956963 3.220800 
1 1 1  -19   26    5 o   16.212   2.8865   2.2594   0.3495   3.3055   2.2241   2.0644   0.4147   18.063   5.5896   14.361   1.4439 3.702552 5.773056 
1 1 1  -19   26    6 o  122.925   1.8245  144.502   2.4176  169.184   8.6968  134.999   3.3485  129.719   3.3522  116.131   1.4417 13.58792 3.649059 
1 1 1  -19   26    7 o   27.655   3.3402   10.562   0.5625   4.3315   3.0812   11.953   0.6881   20.746   6.6058   34.565   0.9954 -13.81907 6.680417 
1 1 1  -19   26    8 o   29.413   2.6331   10.078   0.5372   6.9980   2.5743   10.890   0.6789   25.836   5.1647   32.991   1.0289 -7.155762 5.266242 
1 1 1  -19   26    9 o   66.552   1.7342   43.152   1.0457   46.934   4.5158   42.013   1.3609   68.306   3.3056   64.798   1.0501 3.508278 3.468380 
1 1 1  -19   26   10 o   47.531   1.6365   19.645   0.7042   28.990   3.3178   17.126   0.8940   53.692   3.0896   41.370   1.0804 12.32232 3.273079 
1 1 1  -19   26   11 o   81.070   1.3582   63.252   1.4131   76.643   4.0028   55.944   2.1842   87.396   2.2900   74.743   1.4611 12.65242 2.716467 
1 1 1  -19   26   12 o   49.105   1.4553   25.474   0.8280   20.625   2.4054   28.020   1.2626   45.303   2.6548   52.907   1.1932 -7.604420 2.910609 
1 1 1  -19   26   13 o   82.303   1.2529   66.955   1.4077   74.063   3.4253   61.996   2.3900   85.935   1.9930   78.671   1.5190 7.263702 2.505834 
1 1 1  -19   26   14 o   57.701   1.3138   33.843   1.0293   30.480   2.3716   36.422   1.8186   55.107   2.1518   60.296   1.5081 -5.188408 2.627651 
1 1 1  -19   26   15 o   42.948   1.6070   18.497   0.8926   18.659   2.3624   18.398   1.4346   43.055   2.7434   42.841   1.6744 0.2142563 3.214029 
1 1 1  -19   26   16 o   33.344   1.7510   10.990   0.7206   11.839   2.1012   10.546   1.0967   34.257   3.0669   32.431   1.6908 1.825901 3.502082 
1 1 1  -19   26   17 o   93.411   1.4942   86.945   1.9276   93.376   4.5035   82.133   3.3700   96.358   2.3369   90.464   1.8626 5.893921 2.988371 
1 1 1  -19   26   18 o   39.184   1.6743   16.067   0.8582   12.500   2.0183   18.705   1.4930   35.191   2.8676   43.176   1.7289 -7.985249 3.348507 
1 1 1  -19   26   19 o   46.750   1.5371   22.188   0.9789   20.576   2.2610   23.418   1.7265   45.197   2.5013   48.302   1.7871 -3.105473 3.074123 
1 1 1  -19   26   20 o   34.491   1.7817   11.762   0.8349   13.471   2.0736   10.611   1.3978   36.507   2.8400   32.474   2.1521 4.032909 3.563315 
1 1 1  -19   26   21 o   41.713   1.5688   17.359   0.9173   20.733   2.0337   14.586   1.6712   45.367   2.2413   38.058   2.1956 7.309605 3.137529 
1 1 1  -19   26   22 o   11.120   3.0918   0.5036   0.7490   1.6312   1.6220  -0.4639   1.3916   13.408   4.7808   8.8314   3.9218 4.576839 6.183637 
1 1 1  -19   26   23 o  120.125   1.8651  145.588   3.1383  154.018   6.9304  138.612   5.7354  123.181   2.8131  117.068   2.4496 6.113297 3.730165 
1 1 1  -19   26   24 o   45.126   1.6961   20.626   1.0818   20.727   2.1258   20.521   2.2026   45.251   2.3489   45.002   2.4472 0.2484779 3.392132 
1 1 1  -19   26   25 o   35.629   2.0993   13.071   1.0458   15.010   2.0644   11.081   2.1197   38.396   2.6883   32.862   3.2251 5.534233 4.198600 
1 1 1  -19   26   26 o   41.337   1.9454   17.377   1.1324   19.013   2.4392   15.959   2.1135   43.121   2.8283   39.553   2.6718 3.567291 3.890711 
1 1 1  -19   26   27 o   49.831   1.6733   25.972   1.0776   28.508   1.8002   22.189   2.6849   53.156   1.6933   46.506   2.8866 6.650162 3.346619 
1 1 1  -19   26   28 o   25.212   2.8952   6.4371   0.9645   4.6510   1.5514   9.3727   2.5498   20.741   3.8836   29.683   4.2949 -8.942688 5.790397 
1 1 1  -19   26   29 o   18.420   3.5364   3.7168   0.8676   3.4038   1.3302   4.3039   2.4945   17.619   3.8795   19.221   5.9138 -1.602371 7.072743 
1 1 1  -19   26   30 o   52.572   1.9140   27.920   1.3221   25.746   2.1228   31.509   3.5051   50.244   2.1124   54.901   3.1923 -4.656963 3.827909 
1 1 1  -19   26   31 o   12.744   3.4727   0.9678   0.9819   2.3009   1.6067  -1.1274   2.5252   14.488   4.7786   10.999   5.0403 3.488469 6.945477 
1 1 1  -19   26   32 o   25.894   3.2549   7.4637   1.1129   6.8536   1.8739   8.3558   2.7402   25.227   3.7141   26.561   5.3463 -1.333612 6.509786 
1 1 1  -19   26   33 o   10.419   3.3843  -0.5465   0.9908  -0.2611   1.4776  -1.1274   3.0075   9.0704   4.0334   11.767   5.4356 -2.696559 6.768609 
1 1 1  -19   26   34 o   20.285   4.0007   4.4831   0.9424   3.1949   1.2841   8.0363   3.5420   16.696   3.9103   23.874   6.9808 -7.178190 8.001378 
1 1 1  -19   26   35 o   19.473   4.0150   4.8169   1.0784   4.8415   1.5329   4.7585   3.6372   20.610   3.8616   18.337   7.0405 2.273451 8.029990 
1 1 1  -19   26   36 o   12.642   3.8764   0.1138   1.3022   3.4130   3.0996  -2.2764   2.2456   16.300   6.4412   8.9845   4.3147 7.315636 7.752803 
1 1 1  -19   27    1 o   87.611   1.1173   76.162   1.3690   68.899   2.4637   85.245   3.0812   82.959   1.4849   92.263   1.6698 -9.303940 2.234556 
1 1 1  -19   27    2 o   79.759   1.5732   57.123   1.1774   77.934   5.2163   51.057   1.5206   88.084   2.9609   71.433   1.0644 16.65078 3.146444 
1 1 1  -19   27    3 o  119.893   1.8914  140.449   2.3487  153.029   8.6845  135.785   3.2195  123.316   3.5213  116.470   1.3821 6.845581 3.782779 
1 1 1  -19   27    4 o   72.924   1.6074   52.669   1.0605   54.571   4.5220   52.086   1.3855   73.694   3.0681   72.153   0.9601 1.540672 3.214790 
1 1 1  -19   27    5 o   97.706   1.6950   88.338   1.5078  110.721   6.7492   81.899   1.9415  104.941   3.2157   90.471   1.0730 14.46964 3.390002 
1 1 1  -19   27    6 o   68.719   1.6471   39.985   0.8200   60.405   4.9459   35.927   0.9830   77.509   3.1905   59.928   0.8202 17.58083 3.294270 
1 1 1  -19   27    7 o   34.851   1.8600   13.792   0.4354   9.9103   2.2917   14.703   0.5376   31.364   3.6534   38.339   0.7011 -6.974800 3.720089 
1 1 1  -19   27    8 o   41.217   2.2209   16.251   0.5630   18.352   3.7171   15.876   0.6636   42.598   4.3630   39.837   0.8328 2.761803 4.441759 
1 1 1  -19   27    9 o   32.655   2.5251   10.348   0.4920   11.348   3.3208   10.174   0.5775   33.420   4.9683   31.889   0.9055 1.531448 5.050117 
1 1 1  -19   27   10 o  124.629   2.1081  158.024   3.0645  151.330   9.3358  161.295   4.5619  122.399   3.8137  126.860   1.7980 -4.460785 4.216283 
1 1 1  -19   27   11 o   51.536   1.1600   26.228   0.7696   28.167   2.0951   25.101   1.2165   52.998   1.9766   50.075   1.2147 2.923702 2.319986 
1 1 1  -19   27   12 o   70.297   1.3696   48.576   1.1865   52.872   3.4806   46.353   1.8002   72.556   2.3985   68.038   1.3229 4.517578 2.739184 
1 1 1  -19   27   13 o   87.978   1.4673   78.798   1.6554   73.212   4.3254   82.262   2.6819   85.338   2.5342   90.617   1.4798 -5.278198 2.934646 
1 1 1  -19   27   14 o   94.656   1.4221   90.697   1.8697   82.035   4.0397   98.160   3.4806   90.373   2.2350   98.940   1.7589 -8.566864 2.844133 
1 1 1  -19   27   15 o   57.753   1.4418   32.395   1.0606   37.752   3.0106   29.482   1.6374   61.267   2.4569   54.239   1.5094 7.028343 2.883539 
1 1 1  -19   27   16 o   18.480   2.9295   3.6927   0.6686   2.8508   1.9876   4.1195   1.0076   16.728   5.3034   20.231   2.4903 -3.503250 5.858967 
1 1 1  -19   27   17 o   12.565   2.9884   1.3979   0.6516   0.3994   1.7326   1.9999   1.0445   11.332   4.6893   13.798   3.7057 -2.465912 5.976802 
1 1 1  -19   27   18 o   41.440   1.5570   16.947   0.8672   19.049   2.1995   15.578   1.4316   43.485   2.5291   39.394   1.8170 4.091206 3.114098 
1 1 1  -19   27   19 o   16.692   3.1998   2.6990   0.8069   4.9981   1.9692   1.1028   1.3670   21.647   4.6808   11.736   4.3640 9.911378 6.399552 
1 1 1  -19   27   20 o   81.043   1.5204   65.640   1.7033   70.011   3.9598   62.340   2.9891   83.335   2.3758   78.752   1.8978 4.582848 3.040744 
1 1 1  -19   27   21 o   48.259   1.4694   23.572   0.9924   21.768   2.0982   25.190   1.8831   46.468   2.2577   50.049   1.8813 -3.581032 2.938747 
1 1 1  -19   27   22 o   29.011   1.9358   8.4943   0.7905   9.2897   1.7080   7.8090   1.4715   30.257   2.8226   27.765   2.6499 2.492025 3.871538 
1 1 1  -19   27   23 o   19.486   3.5396   3.9984   0.9479   5.3299   2.3716   3.1119   1.5790   21.997   5.4190   16.975   4.5551 5.021793 7.079128 
1 1 1  -19   27   24 o   65.859   1.6687   43.883   1.5147   44.446   3.4959   43.453   2.6726   66.121   2.6436   65.596   2.0372 0.5242081 3.337475 
1 1 1  -19   27   25 o   20.236   3.1261   4.4636   0.8690   4.6848   1.8033   4.2578   1.6773   20.709   4.4805   19.762   4.3607 0.9465218 6.252250 
1 1 1  -19   27   26 o   13.254   3.7195   1.2137   1.0362   1.0260   2.3040   1.3670   1.8831   13.380   5.4530   13.128   5.0600 0.2519588 7.439049 
1 1 1  -19   27   27 f   14.604   3.6197   2.1103   0.8932   1.7418   1.5053   2.6481   2.1965   13.247   4.6171   15.962   5.5760 -2.715326 7.239425 
1 1 1  -19   27   28 o   10.261   2.9332   0.3335   0.6748   1.1121   1.0138  -1.2165   2.0183   10.783   3.7861   9.7393   4.4810 1.043283 5.866300 
1 1 1  -19   27   29 o   18.693   3.5900   3.6094   1.0061   1.3763   1.6404   7.1516   2.6020   12.517   4.7507   24.869   5.3835 -12.35192 7.179914 
1 1 1  -19   27   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   27   31 o   12.975   3.3578   0.0901   0.7602  -1.8616   1.0629   4.9920   2.6696   5.7585   2.8106   20.191   6.0991 -14.43257 6.715520 
1 1 1  -19   27   32 o   23.366   3.8119   6.5743   1.0408   6.7523   1.4838   6.1563   3.4867   25.349   2.9266   21.383   7.0396 3.966345 7.623757 
1 1 1  -19   27   33 o   17.016   4.2733   3.3700   1.1818   2.2579   1.8309   5.3944   3.3331   14.191   5.0774   19.841   6.8748 -5.649847 8.546532 
1 1 1  -19   27   34 o   27.423   3.2946   8.1925   1.1114   6.7092   1.6865   11.059   3.2594   24.943   3.3807   29.903   5.6559 -4.959404 6.589250 
1 1 1  -19   27   35 o   24.890   3.8709   7.7643   1.2017   7.7568   1.8432   7.7783   3.4529   26.615   3.4627   23.165   6.9242 3.450285 7.741764 
1 1 1  -19   27   36 o   27.635   4.3343   10.282   1.6238   9.3389   2.8815   11.498   3.7202   26.852   5.5540   28.418   6.6556 -1.565943 8.668550 
1 1 1  -19   28    1 o   56.147   1.7980   34.127   0.8405   27.427   3.6311   36.145   1.0936   52.187   3.4789   60.106   0.9097 -7.919094 3.595899 
1 1 1  -19   28    2 o  139.075   2.2601  190.772   3.0809  202.601   12.061  186.713   4.1380  141.598   4.2588  136.552   1.5152 5.045380 4.520276 
1 1 1  -19   28    3 o   68.981   2.3479   47.786   2.2860   43.979   4.3684   51.966   4.7954   66.107   3.3040   71.855   3.3368 -5.748177 4.695864 
1 1 1  -19   28    4 o  139.562   2.7704  196.742   5.4583  203.449   10.703  189.760   11.139  142.039   3.7676  137.085   4.0628 4.954773 5.540866 
1 1 1  -19   28    5 o   66.806   2.1548   44.568   2.0196   49.478   4.4667   40.517   3.6864   70.123   3.1849   63.489   2.9032 6.633865 4.309525 
1 1 1  -19   28    6 o   46.720   2.8760   22.136   1.8906   24.346   3.7448   19.882   3.8185   49.113   3.8124   44.327   4.3072 4.786560 5.752093 
1 1 1  -19   28    7 o   28.080   4.2055   8.2965   1.6512   6.5219   3.3178   10.055   3.2870   24.740   6.5866   31.421   5.2307 -6.680639 8.410910 
1 1 1  -19   28    8 o   46.540   2.5993   21.481   1.6797   25.740   3.9352   18.309   2.9307   50.467   3.8988   42.613   3.4387 7.853764 5.198645 
1 1 1  -19   28    9 o   96.811   2.4603   94.553   3.3677   96.774   6.7307   92.329   6.7400   97.960   3.4355   95.663   3.5228 2.296959 4.920614 
1 1 1  -19   28   10 o   44.278   1.2806   19.076   0.5589   20.890   2.1965   18.457   0.7496   45.607   2.4080   42.949   0.8726 2.658180 2.561277 
1 1 1  -19   28   11 o   8.2697   2.6005  -0.0078   0.3992  -0.6113   1.8371   0.1597   0.5100   10.200   4.5207   6.3395   2.5717 3.860313 5.201025 
1 1 1  -19   28   12 o   21.377   2.2706   4.5595   0.4809   4.9797   1.7910   4.4052   0.6574   21.788   4.2620   20.967   1.5677 0.8214149 4.541178 
1 1 1  -19   28   13 o   16.297   2.8770   2.9227   0.5420   1.4070   2.1473   3.4345   0.7250   14.094   5.4101   18.500   1.9594 -4.406577 5.754024 
1 1 1  -19   28   14 o   33.591   1.4208   10.872   0.6124   13.194   1.7357   9.6061   0.9462   36.223   2.3958   30.959   1.5281 5.264454 2.841667 
1 1 1  -19   28   15 o   81.660   1.4702   66.131   1.5887   71.129   4.1103   62.982   2.5897   84.072   2.4445   79.249   1.6339 4.822754 2.940302 
1 1 1  -19   28   16 o   9.7669   2.7276   0.4397   0.5161   1.2442   1.4285  -0.0154   0.8079   12.221   4.4736   7.3131   3.1219 4.907674 5.455247 
1 1 1  -19   28   17 o   9.3745   2.6464  -0.1885   0.6305  -2.0122   1.4561   1.2042   1.1121   7.3050   3.4999   11.444   3.9704 -4.139131 5.292824 
1 1 1  -19   28   18 o   15.107   3.0168   2.4005   0.6731   2.1289   1.4930   2.6235   1.2257   14.480   4.5970   15.734   3.9078 -1.254822 6.033546 
1 1 1  -19   28   19 o   60.009   1.4849   35.612   1.2096   40.090   2.9983   32.585   2.0275   63.063   2.3772   56.954   1.7799 6.108204 2.969743 
1 1 1  -19   28   20 o   62.844   1.4667   39.645   1.2797   40.787   2.9030   38.744   2.2886   63.607   2.2820   62.081   1.8433 1.526482 2.933471 
1 1 1  -19   28   21 f   13.323   2.9777   1.0593   0.6597   4.0858   1.9446  -0.4946   0.9984   19.416   4.9831   7.2293   3.2612 12.18651 5.955372 
1 1 1  -19   28   22 o   20.377   2.8444   4.4273   0.7968   3.5635   1.6558   5.2285   1.5360   18.151   4.5627   22.603   3.3977 -4.452692 5.688831 
1 1 1  -19   28   23 o   67.977   1.5500   46.709   1.4527   46.839   3.3393   46.608   2.5713   67.965   2.4566   67.989   1.8909 -0.2391815E-01 3.100075 
1 1 1  -19   28   24 o   34.514   2.2160   12.283   1.0563   11.744   2.3716   12.715   1.9046   33.714   3.5172   35.315   2.6967 -1.600670 4.432018 
1 1 1  -19   28   25 o   18.430   3.2471   3.7420   0.9039   5.6248   1.8002   1.8432   1.8155   22.874   4.0819   13.986   5.0509 8.887876 6.494114 
1 1 1  -19   28   26 o   29.436   2.5653   9.0020   1.0545   9.3450   2.3439   8.7214   1.9169   29.842   3.9272   29.030   3.3016 0.8120689 5.130665 
1 1 1  -19   28   27 o   41.679   1.9815   17.868   1.1638   20.023   2.3777   15.802   2.2794   44.186   2.6906   39.171   2.9096 5.015167 3.962913 
1 1 1  -19   28   28 o   11.059   3.3854   0.2554   0.8536   0.1597   1.2902   0.4424   2.5221   9.3207   3.9610   12.798   5.4913 -3.477454 6.770798 
1 1 1  -19   28   29 o   43.946   2.2650   20.389   1.2885   21.043   2.1105   19.363   3.3085   45.320   2.3284   42.572   3.8859 2.748219 4.530047 
1 1 1  -19   28   30 o   44.326   2.1118   19.888   1.2100   18.069   1.9016   23.071   3.3270   42.003   2.2636   46.650   3.5659 -4.647751 4.223677 
1 1 1  -19   28   31 o   10.699   3.3978  -0.4993   1.0156   0.4762   1.5084  -2.5098   3.1089   10.364   4.3374   11.034   5.2313 -0.6694889 6.795554 
1 1 1  -19   28   32 o   32.914   2.3127   11.401   1.0639   9.3972   1.9077   13.928   2.4054   29.724   3.2090   36.104   3.3312 -6.379889 4.625406 
1 1 1  -19   28   33 o   14.556   3.9494   2.2923   1.0887   2.0736   1.7756   2.6388   2.8140   13.696   4.9902   15.415   6.1227 -1.719165 7.898737 
1 1 1  -19   28   34 o   19.624   4.0438   4.9533   1.1559   4.8415   1.8739   5.1333   3.0167   20.017   4.7468   19.232   6.5480 0.7849655 8.087520 
1 1 1  -19   28   35 o   14.674   3.9520   2.4511   1.0552   2.2149   1.6220   2.8907   3.0198   13.760   4.7931   15.587   6.2848 -1.826900 7.903971 
1 1 1  -19   29    1 o   56.026   1.4015   30.673   0.6426   32.895   3.0935   30.090   0.8110   57.209   2.7037   54.844   0.7394 2.364655 2.802970 
1 1 1  -19   29    2 o   64.726   2.2389   42.187   2.0489   40.830   4.0673   43.564   4.1288   63.673   3.1939   65.779   3.1384 -2.105293 4.477769 
1 1 1  -19   29    3 o   67.524   2.5014   46.040   2.3775   52.626   4.8875   39.801   4.6295   72.257   3.3821   62.792   3.6864 9.465382 5.002788 
1 1 1  -19   29    4 o   79.167   2.4636   63.207   2.7573   63.249   5.5972   63.166   5.4344   79.183   3.5343   79.151   3.4329 0.3248596E-01 4.927108 
1 1 1  -19   29    5 o   22.915   4.6441   5.4734   1.6053   3.9875   3.0505   7.1240   3.3884   20.024   6.5846   25.807   6.5510 -5.783705 9.288241 
1 1 1  -19   29    6 o   47.312   2.5916   22.421   1.7154   24.782   3.8461   20.521   3.0966   49.514   3.8839   45.110   3.4323 4.404316 5.183137 
1 1 1  -19   29    7 o   39.873   3.3090   16.098   1.8440   15.547   3.3546   16.770   4.0950   39.169   4.2822   40.577   5.0460 -1.407211 6.618093 
1 1 1  -19   29    8 o   97.567   2.6915   96.182   3.7119   99.232   7.6063   93.275   7.2499   99.067   3.8389   96.066   3.7734 3.001549 5.382943 
1 1 1  -19   29    9 o   24.044   4.1992   6.1758   1.3923   5.7876   3.3116   6.4573   2.4023   23.352   6.7248   24.735   5.0308 -1.383423 8.398380 
1 1 1  -19   29   10 o   33.564   3.2537   11.366   2.1842   11.366   2.1842  ?   ?    33.564   3.2537  ?   ?       ?      ? 
1 1 1  -19   29   11 o   16.605   2.3283   3.7213   0.3093   1.1981   1.4930   4.3807   0.3901   12.289   4.5624   20.922   0.9324 -8.633320 4.656651 
1 1 1  -19   29   12 o   27.633   1.6230   8.9258   0.4591   4.9920   1.3670   10.915   0.6912   22.245   3.0727   33.021   1.0466 -10.77581 3.246065 
1 1 1  -19   29   13 o   20.230   2.2724   4.0633   0.4814   4.5711   1.6927   3.8615   0.6728   20.837   4.2090   19.622   1.7143 1.215595 4.544702 
1 1 1  -19   29   14 f  105.862   1.5118  111.172   2.1490  120.545   5.4067  104.989   3.5666  109.430   2.4704  102.295   1.7433 7.135246 3.023561 
1 1 1  -19   29   15 o   32.895   1.7523   10.389   0.6673   12.365   2.1965   9.5263   0.9585   34.967   3.1408   30.822   1.5548 4.145191 3.504545 
1 1 1  -19   29   16 o   13.344   2.9068   1.7404   0.5752   2.3962   1.4746   1.3210   0.9431   15.192   4.5216   11.495   3.6541 3.696867 5.813543 
1 1 1  -19   29   17 o   65.832   1.3778   42.992   1.1960   46.194   3.1150   40.996   1.9415   67.733   2.2995   63.932   1.5184 3.800919 2.755571 
1 1 1  -19   29   18 f   18.474   2.7344   3.5074   0.6757   4.5957   1.6343   2.7402   1.1520   20.860   4.0624   16.089   3.6613 4.770042 5.468782 
1 1 1  -19   29   19 o   55.909   1.3694   31.121   1.0563   33.936   2.4852   29.040   1.8371   58.050   2.1406   53.767   1.7083 4.282528 2.738727 
1 1 1  -19   29   20 o   11.472   3.2733   0.7118   0.7461   0.8110   2.1074   0.6574   1.1551   12.848   5.2222   10.096   3.9481 2.751313 6.546641 
1 1 1  -19   29   21 o   65.826   1.5390   43.517   1.4212   46.765   3.1273   40.811   2.6051   68.031   2.2984   63.621   2.0473 4.409969 3.078027 
1 1 1  -19   29   22 o   23.858   2.5243   5.7712   0.8401   6.9611   1.9261   4.8507   1.4899   25.981   3.7068   21.736   3.4274 4.245232 5.048519 
1 1 1  -19   29   23 o   42.886   1.7008   18.663   1.0310   18.801   2.1043   18.530   2.0214   43.031   2.4451   42.741   2.3647 0.2895699 3.401526 
1 1 1  -19   29   24 o   46.070   1.8469   21.546   1.1792   22.398   2.6972   20.883   2.0951   46.782   2.8827   45.359   2.3095 1.423119 3.693763 
1 1 1  -19   29   25 o   32.682   1.9323   10.921   0.8896   12.445   1.8493   9.5078   1.7142   34.900   2.6495   30.464   2.8134 4.436045 3.864566 
1 1 1  -19   29   26 o   12.323   3.4355   0.5209   0.9906  -1.3885   2.0644   2.2825   1.9046   9.7298   4.4979   14.916   5.1941 -5.186031 6.870964 
1 1 1  -19   29   27 o   20.620   3.2346   4.8090   0.9313   5.8614   1.6865   3.5113   2.0797   23.640   3.5671   17.600   5.3968 6.039965 6.469131 
1 1 1  -19   29   28 o   40.485   2.0974   16.928   1.1952   15.179   2.2241   18.960   2.5835   38.266   2.9062   42.705   3.0249 -4.439114 4.194722 
1 1 1  -19   29   29 o   16.584   3.8472   3.0958   1.0584   3.6372   1.7603   2.2794   2.6542   17.777   4.8271   15.391   5.9917 2.385532 7.694306 
1 1 1  -19   29   30 o   16.285   3.5910   2.2921   0.8926   0.2888   1.3210   6.4666   2.7525   9.5655   4.0336   23.004   5.9423 -13.43880 7.182026 
1 1 1  -19   29   31 o   11.936   3.5040   0.5771   0.9953   1.5452   1.5391  -1.1950   2.8170   12.495   4.6336   11.377   5.2575 1.117777 7.007909 
1 1 1  -19   29   32 o   19.073   4.1266   4.6179   1.2076   4.9029   1.9292   4.1411   3.2287   20.254   4.8248   17.892   6.6960 2.361372 8.253152 
1 1 1  -19   29   33 o   16.598   4.0629   3.3087   1.1015   2.9983   1.7603   3.8277   2.9430   15.821   4.9882   17.376   6.4146 -1.555319 8.125826 
1 1 1  -19   29   34 o   12.303   3.8311   0.6070   1.0897  -0.3164   1.6220   2.4975   3.3208   9.2641   4.1691   15.341   6.4288 -6.077189 7.662292 
1 1 1  -19   29   35 o   38.161   3.7871   18.367   1.9373   20.923   3.7171   15.584   4.0458   42.268   4.3971   34.053   6.1671 8.214760 7.574101 
1 1 1  -19   30    1 o   84.388   2.3877   71.720   2.8459   67.188   5.4835   76.609   5.9167   81.624   3.3590   87.152   3.3945 -5.527710 4.775474 
1 1 1  -19   30    2 o   19.842   4.3525   3.9713   1.2948   3.8554   2.1197   4.1533   3.3270   19.148   5.3377   20.537   6.8765 -1.388777 8.704984 
1 1 1  -19   30    3 o   35.223   3.0722   12.928   1.4478   10.552   3.3085   14.776   2.5743   32.168   5.1427   38.278   3.3626 -6.110741 6.144447 
1 1 1  -19   30    4 o   64.602   2.4876   42.738   2.2256   50.737   4.3346   34.296   4.5742   70.980   3.0534   58.224   3.9281 12.75632 4.975261 
1 1 1  -19   30    5 o   44.693   2.9683   19.956   1.8245   13.600   3.2317   28.198   4.1902   36.604   4.4145   52.782   3.9694 -16.17816 5.936636 
1 1 1  -19   30    6 o   32.509   2.9903   10.714   1.3732   11.535   2.8140   9.9318   2.6819   33.731   4.1711   31.287   4.2859 2.444166 5.980561 
1 1 1  -19   30    7 f   12.155   3.6966  -0.1438   1.1494  -0.4977   2.2641   0.2212   2.3347   11.601   5.0909   12.709   5.3611 -1.107879 7.393129 
1 1 1  -19   30    8 o   23.695   4.1344   6.0163   1.3546   6.3898   2.3501   5.5081   3.1979   24.603   4.9499   22.786   6.6236 1.817329 8.268867 
1 1 1  -19   30    9 o  117.223   2.7613  139.268   4.5758  138.544   8.9887  140.019   9.3204  116.938   3.8434  117.509   3.9658 -0.5712204 5.522625 
1 1 1  -19   30   10 o   30.779   2.7846   9.5416   1.7142   9.5416   1.7142  ?   ?    30.779   2.7846  ?   ?       ?      ? 
1 1 1  -19   30   11 o   90.543   2.3360   82.419   4.2301   82.419   4.2301  ?   ?    90.543   2.3360  ?   ?       ?      ? 
1 1 1  -19   30   12 o   14.436   5.3702   1.6865   2.0705   1.6865   2.0705  ?   ?    14.436   5.3702  ?   ?       ?      ? 
1 1 1  -19   30   13 o   61.354   1.2610   36.494   0.8900   41.377   2.9153   34.348   1.2810   64.139   2.2727   58.568   1.0936 5.571362 2.522095 
1 1 1  -19   30   14 o   29.635   1.9716   8.6615   0.5980   9.3112   2.2303   8.4234   0.8172   30.281   3.6827   28.990   1.4094 1.290316 3.943145 
1 1 1  -19   30   15 o   55.293   1.4013   28.386   0.9207   38.130   3.0228   24.118   1.3240   61.529   2.4564   49.057   1.3495 12.47192 2.802698 
1 1 1  -19   30   16 o   92.772   1.4242   83.485   1.7515  101.883   4.6725   72.453   2.8017  100.578   2.3228   84.966   1.6487 15.61158 2.848455 
1 1 1  -19   30   17 o   66.062   1.5391   44.157   1.3395   42.907   3.3823   44.977   2.2180   65.190   2.5942   66.934   1.6569 -1.743744 3.078128 
1 1 1  -19   30   18 o   43.858   1.7666   18.906   1.0160   21.796   2.7279   17.191   1.6189   46.377   2.9410   41.340   1.9581 5.037376 3.533259 
1 1 1  -19   30   19 o   50.342   1.5131   25.311   1.0435   27.196   2.4945   23.955   1.7940   51.886   2.4038   48.799   1.8382 3.086929 3.026113 
1 1 1  -19   30   20 o   44.070   1.5604   19.648   0.9513   19.246   2.1473   19.968   1.7080   43.613   2.4618   44.526   1.9180 -0.9127579 3.120754 
1 1 1  -19   30   21 o   23.570   2.7238   5.6834   0.8730   7.3144   2.0613   4.4851   1.5145   26.601   3.8745   20.539   3.8295 6.061964 5.447639 
1 1 1  -19   30   22 o   14.259   3.7520   1.6796   0.9697   2.7740   2.4607   0.9677   1.6005   16.673   5.8941   11.845   4.6443 4.827487 7.504019 
1 1 1  -19   30   23 o   17.244   3.2427   3.2545   0.7939   3.0904   1.8647   3.3761   1.3824   16.834   5.0999   17.654   4.0063 -0.8200474 6.485301 
1 1 1  -19   30   24 o   7.2133   2.5154  -2.7530   0.7794  -2.8600   2.0613  -2.6880   1.2534   8.5052   4.0965   5.9215   2.9203 2.583659 5.030829 
1 1 1  -19   30   25 o   47.815   1.7933   23.227   1.2039   25.209   2.6419   21.568   2.2118   49.628   2.6617   46.002   2.4041 3.625324 3.586694 
1 1 1  -19   30   26 f   48.822   1.9669   24.236   1.3436   28.456   3.0290   20.871   2.4146   52.548   2.8821   45.095   2.6772 7.453228 3.933700 
1 1 1  -19   30   27 o   20.085   3.3438   4.5921   0.9379   5.2316   1.8063   3.9014   1.9507   21.731   4.3094   18.439   5.1141 3.291630 6.687667 
1 1 1  -19   30   28 o   15.216   3.6350   1.7529   0.9171  -0.1782   1.3793   5.5849   2.7371   9.0031   3.9620   21.429   6.0955 -12.42555 7.269987 
1 1 1  -19   30   29 o   48.715   2.0246   24.686   1.3385   24.840   2.3101   24.475   3.1826   49.196   2.3479   48.234   3.2991 0.9625053 4.049282 
1 1 1  -19   30   30 o   19.769   3.6484   4.1401   0.9520   2.2856   1.4316   7.8213   2.8416   14.229   4.4998   25.308   5.7442 -11.07884 7.296847 
1 1 1  -19   30   31 o   12.621   3.7383   0.9811   1.0421   1.3148   1.5606   0.3103   3.1365   11.987   4.6092   13.255   5.8869 -1.267954 7.476689 
1 1 1  -19   30   32 o   12.736   3.8222   0.9815   1.0496   0.1229   1.5944   2.6358   3.0720   9.8732   4.3027   15.600   6.3186 -5.726369 7.644476 
1 1 1  -19   30   33 o   22.205   3.8617   5.9636   1.1548   4.3039   1.8831   8.5954   2.9860   18.697   4.9552   25.713   5.9243 -7.016384 7.723430 
1 1 1  -19   30   34 o   20.615   3.3858   5.7354   1.1422   8.3589   1.7295   0.6328   3.3638   27.836   3.1067   13.394   6.0169 14.44234 6.771583 
1 1 1  -19   31    1 o   40.469   2.9026   16.545   1.5472   16.294   2.5344   16.939   3.9721   40.195   3.1527   40.744   4.8745 -0.5491676 5.805144 
1 1 1  -19   31    2 o   28.616   4.2986   8.8389   1.7449   12.736   3.4836   4.9275   3.4959   35.323   4.9311   21.909   7.0425 13.41375 8.597235 
1 1 1  -19   31    3 o   36.387   2.8898   13.521   1.4641   12.417   3.1519   14.478   2.7341   34.934   4.5112   37.839   3.6128 -2.904987 5.779502 
1 1 1  -19   31    4 o   61.022   2.4759   37.453   2.1271   32.969   3.9782   42.606   4.5711   57.119   3.4824   64.926   3.5203 -7.806263 4.951719 
1 1 1  -19   31    5 o  110.021   2.5478  122.136   3.9556  113.765   7.5264  131.408   8.3374  106.076   3.5476  113.966   3.6579 -7.889412 5.095653 
1 1 1  -19   31    6 o   13.248   4.0967  -2.0695   1.6219   1.4684   3.1703  -5.7754   3.3208   16.188   6.4756   10.308   5.0198 5.879530 8.193444 
1 1 1  -19   31    7 o   92.062   2.6929   86.104   3.4858   90.092   6.6877   81.761   7.2806   94.376   3.5431   89.748   4.0561 4.627792 5.385730 
1 1 1  -19   31    8 o   73.651   2.6005   54.839   2.7039   58.257   5.6648   51.717   5.1732   75.828   3.7353   71.473   3.6190 4.354584 5.200906 
1 1 1  -19   31    9 o   16.102   4.6787   1.0222   1.7173   1.6036   3.3362   0.4055   3.5389   16.632   6.6473   15.571   6.5859 1.061175 9.357438 
1 1 1  -19   31   10 o   64.494   2.1458   41.795   2.7679   41.795   2.7679  ?   ?    64.494   2.1458  ?   ?       ?      ? 
1 1 1  -19   31   11 o   12.539   4.6626   1.2564   1.5606   1.2564   1.5606  ?   ?    12.539   4.6626  ?   ?       ?      ? 
1 1 1  -19   31   12 o   8.1821   3.6197  -0.3686   1.1704  -0.3686   1.1704  ?   ?    8.1821   3.6197  ?   ?       ?      ? 
1 1 1  -19   31   13 o   39.040   2.5731   15.357   2.0091   15.357   2.0091  ?   ?    39.040   2.5731  ?   ?       ?      ? 
1 1 1  -19   31   14 o   43.205   1.3309   16.841   0.6400   24.048   2.3347   14.119   0.8817   48.867   2.3889   37.543   1.1742 11.32363 2.661835 
1 1 1  -19   31   15 o   12.176   2.7809   1.4096   0.4942   1.4899   1.4991   1.3701   0.7373   12.905   4.5967   11.446   3.1312 1.459650 5.561875 
1 1 1  -19   31   16 f   29.449   1.8520   8.8778   0.6836   8.3282   1.8586   9.1976   1.0813   28.641   3.2446   30.258   1.7869 -1.616533 3.704083 
1 1 1  -19   31   17 f   25.772   2.1421   6.7425   0.6743   6.7185   1.9446   6.7553   1.0322   25.633   3.7931   25.911   1.9918 -0.2776604 4.284272 
1 1 1  -19   31   18 o   13.596   3.4880   1.4911   0.7481   2.6604   2.3531   0.9462   1.0967   16.533   5.7718   10.660   3.9181 5.872787 6.976061 
1 1 1  -19   31   19 o   44.701   1.7497   19.705   1.0270   22.622   2.7464   17.962   1.6404   47.175   2.9108   42.227   1.9424 4.948467 3.499411 
1 1 1  -19   31   20 o   27.335   2.3220   7.4749   0.8431   8.5586   2.1995   6.8014   1.3670   28.791   3.8199   25.879   2.6412 2.911707 4.644060 
1 1 1  -19   31   21 o   20.539   2.6682   4.5709   0.7280   3.5635   1.6220   5.3914   1.3210   18.089   4.4970   22.989   2.8730 -4.899591 5.336412 
1 1 1  -19   31   22 o   13.570   3.1703   1.1609   0.8855  -1.3394   1.7818   3.6311   1.7603   8.9879   4.1640   18.152   4.7817 -9.164192 6.340615 
1 1 1  -19   31   23 o   31.647   2.3349   10.391   1.0360   9.2866   2.1320   11.434   2.0152   29.923   3.5624   33.372   3.0194 -3.448589 4.669846 
1 1 1  -19   31   24 o   29.775   2.6150   9.1806   1.0830   10.058   2.4791   8.5002   1.9231   30.915   4.0095   28.634   3.3580 2.280977 5.229922 
1 1 1  -19   31   25 o   35.650   2.2267   13.215   1.1081   13.873   2.0705   12.457   2.3839   36.730   2.8185   34.570   3.4479 2.160606 4.453337 
1 1 1  -19   31   26 o   25.351   3.4376   7.3235   1.1740   5.6494   2.5467   8.7552   2.1780   21.938   5.7388   28.763   3.7861 -6.825636 6.875244 
1 1 1  -19   31   27 o   15.398   3.6381   2.5980   0.9341   2.8477   1.6957   2.2917   2.0797   15.895   4.8730   14.902   5.4035 0.9931765 7.276285 
1 1 1  -19   31   28 o   52.041   2.0409   28.143   1.4972   28.407   3.1457   27.903   2.8570   52.184   3.0141   51.897   2.7525 0.2862396 4.081786 
1 1 1  -19   31   29 f   13.695   3.9244   1.4483   1.1949   0.8632   2.4146   2.0214   2.3654   12.875   5.4426   14.515   5.6552 -1.639633 7.848773 
1 1 1  -19   31   30 o   22.783   3.3749   5.7547   0.9698   5.0258   1.4991   7.0902   2.7464   21.649   3.4624   23.917   5.7942 -2.268385 6.749862 
1 1 1  -19   31   31 o   17.012   3.9773   3.4976   1.0418   3.2532   1.6036   3.9506   2.9737   16.516   4.6552   17.508   6.4502 -0.9918594 7.954618 
1 1 1  -19   31   32 o   18.615   4.1635   4.3998   1.2165   4.7186   1.8801   3.8154   3.4468   19.851   4.7845   17.380   6.8152 2.471884 8.326982 
1 1 1  -19   31   33 o   23.527   3.8854   7.3636   1.2305   8.4388   1.9108   5.4190   3.4560   27.775   3.4398   19.279   6.9681 8.495529 7.770864 
1 1 1  -19   31   34 o   20.381   4.8152   6.3364   1.7324   7.5049   3.0228   4.7677   4.0581   23.030   6.3579   17.731   7.2334 5.299379 9.630378 
1 1 1  -19   32    1 o   46.519   3.0171   22.122   1.9607   23.393   3.6803   20.671   4.1963   48.034   3.8309   45.005   4.6621 3.028915 6.034151 
1 1 1  -19   32    2 o   78.606   2.5624   62.255   2.8362   69.449   6.1102   56.024   5.2931   82.805   3.6895   74.406   3.5569 8.399284 5.124817 
1 1 1  -19   32    3 o   64.848   2.5941   42.543   2.3503   42.080   4.3008   43.100   5.1825   64.531   3.3324   65.164   3.9764 -0.6337051 5.188140 
1 1 1  -19   32    4 o   75.581   2.3898   57.748   2.5543   57.668   5.0749   57.830   5.1425   75.533   3.3594   75.629   3.3998 -0.9678650E-01 4.779601 
1 1 1  -19   32    5 f   38.354   3.0867   14.890   1.6128   15.581   3.8769   14.398   2.7617   39.007   4.9694   37.700   3.6627 1.307274 6.173365 
1 1 1  -19   32    6 o   83.751   2.7046   71.201   3.2004   73.040   6.3130   69.310   6.4911   84.881   3.7187   82.620   3.9283 2.260422 5.409283 
1 1 1  -19   32    7 o   20.817   4.9153   4.2119   1.7607   5.9044   3.4775   2.4760   3.5666   23.491   6.9324   18.142   6.9701 5.348207 9.830584 
1 1 1  -19   32    8 o   25.435   4.7666   7.0023   1.7558   8.3681   3.6127   5.7108   3.4161   27.758   6.5959   23.112   6.8829 4.646626 9.533101 
1 1 1  -19   32    9 o   83.219   2.5758   70.294   3.0305   72.143   6.0549   68.441   6.0672   84.332   3.5899   82.106   3.6947 2.226608 5.151562 
1 1 1  -19   32   10 o   27.034   3.0966   7.3882   1.6742   7.3882   1.6742  ?   ?    27.034   3.0966  ?   ?       ?      ? 
1 1 1  -19   32   11 o   23.915   3.7702   5.8122   1.8033   5.8122   1.8033  ?   ?    23.915   3.7702  ?   ?       ?      ? 
1 1 1  -19   32   12 o   14.547   5.2522   1.8555   1.9630   1.8555   1.9630  ?   ?    14.547   5.2522  ?   ?       ?      ? 
1 1 1  -19   32   13 o   41.677   2.7568   17.541   2.2979   17.541   2.2979  ?   ?    41.677   2.7568  ?   ?       ?      ? 
1 1 1  -19   32   14 o   37.764   3.3230   14.481   2.5098   14.481   2.5098  ?   ?    37.764   3.3230  ?   ?       ?      ? 
1 1 1  -19   32   15 o   62.329   1.2494   38.149   0.9630   42.049   2.8201   36.127   1.4623   64.619   2.1821   60.040   1.2178 4.579060 2.498894 
1 1 1  -19   32   16 o   12.834   2.8898   1.2537   0.5683   3.3362   1.7111   0.2181   0.8509   17.643   4.7452   8.0243   3.2993 9.618494 5.779505 
1 1 1  -19   32   17 o   13.103   2.8169   1.6669   0.6279   0.3164   1.5882   2.5498   1.0383   10.700   4.4625   15.507   3.4389 -4.806807 5.633807 
1 1 1  -19   32   18 o   75.774   1.6002   57.337   1.6474   62.076   4.0305   54.061   2.7863   78.280   2.5744   73.267   1.9015 5.013931 3.200473 
1 1 1  -19   32   19 o   13.578   3.4922   1.4535   0.8166   2.9307   2.2333   0.6021   1.2872   16.832   5.6340   10.325   4.1279 6.507050 6.984382 
1 1 1  -19   32   20 o   21.684   3.2487   4.5670   0.8702   7.7875   2.6604   3.0013   1.2933   26.674   5.1713   16.694   3.9336 9.980534 6.497351 
1 1 1  -19   32   21 o   43.728   1.6006   19.185   0.9768   21.759   2.2241   17.169   1.7418   46.276   2.4031   41.181   2.1149 5.095707 3.201170 
1 1 1  -19   32   22 o   25.719   2.8712   6.8380   0.9426   7.9073   2.5129   6.1962   1.5084   26.878   4.8523   24.560   3.0708 2.317905 5.742332 
1 1 1  -19   32   23 o   21.423   3.0898   5.0656   0.9264   2.9030   1.8063   7.3421   1.9016   16.289   5.0367   26.556   3.5803 -10.26739 6.179507 
1 1 1  -19   32   24 o   25.531   2.8487   6.9315   0.9918   8.8320   2.1596   5.3176   1.8340   29.026   3.7202   22.037   4.3151 6.989105 5.697307 
1 1 1  -19   32   25 o   31.064   2.2897   10.049   1.0052   9.5508   1.9937   10.555   2.0275   30.267   3.2936   31.862   3.1817 -1.595413 4.579433 
1 1 1  -19   32   26 o   16.697   4.1157   3.0674   1.1770   3.3608   2.7064   2.8416   2.0828   17.358   6.1769   16.037   5.4409 1.321154 8.231476 
1 1 1  -19   32   27 o   27.923   2.7435   8.2595   1.0706   7.0441   1.9139   9.8027   2.4299   25.695   3.7241   30.151   4.0296 -4.455818 5.486947 
1 1 1  -19   32   28 o   19.874   3.9235   4.7516   1.2014   3.1611   2.5559   6.1624   2.2671   16.723   5.9975   23.026   5.0603 -6.303659 7.847048 
1 1 1  -19   32   29 o   20.074   4.1875   5.0375   1.2682   5.0780   2.3962   4.9920   2.6941   20.290   5.6813   19.858   6.1533 0.4321537 8.374989 
1 1 1  -19   32   30 o   10.876   3.1982  -0.7007   1.0071   1.7818   1.5852  -5.0258   2.7617   13.002   4.7172   8.7503   4.3200 4.251188 6.396416 
1 1 1  -19   32   31 o   15.668   3.3767   2.6449   0.9851   4.2670   1.4838  -0.5591   2.9307   19.360   3.9687   11.976   5.4642 7.384051 6.753372 
1 1 1  -19   32   32 o   25.090   3.8141   8.3900   1.1942   9.6829   1.8248   5.9412   3.4560   30.052   3.0360   20.129   6.9979 9.922733 7.628102 
1 1 1  -19   32   33 o   20.462   3.8183   5.5657   1.1890   6.6724   1.8248   3.4959   3.4130   24.460   3.7301   16.464   6.6636 7.995607 7.636626 
1 1 1  -19   33    1 o   28.130   4.0202   8.8342   1.5523   12.405   2.9030   4.7309   3.3362   34.896   4.1595   21.365   6.8809 13.53131 8.040427 
1 1 1  -19   33    2 o   19.311   4.7937   3.4046   1.6713   4.7278   3.1427   1.9016   3.5697   21.244   6.6585   17.379   6.8981 3.865561 9.587471 
1 1 1  -19   33    3 o   27.910   4.2342   8.4285   1.6400   10.181   3.0474   6.3867   3.5512   31.512   4.8353   24.307   6.9522 7.204739 8.468376 
1 1 1  -19   33    4 o   29.814   4.4903   9.6125   1.8246   9.8918   3.3884   9.2866   3.9537   30.448   5.7736   29.181   6.8787 1.266964 8.980544 
1 1 1  -19   33    5 o   83.747   2.4597   70.413   2.8864   80.603   6.4481   62.156   5.2255   89.136   3.6170   78.358   3.3343 10.77789 4.919413 
1 1 1  -19   33    6 o   16.196   4.5089   1.7198   1.4710   1.7234   3.5789   1.7172   2.4975   17.147   6.8716   15.245   5.8397 1.901913 9.017814 
1 1 1  -19   33    7 o   43.874   3.4272   20.183   2.0546   23.817   3.8646   16.057   4.3868   48.365   3.9952   39.382   5.5696 8.983299 6.854336 
1 1 1  -19   33    8 o   29.535   4.5618   9.4584   1.8501   9.4095   3.5727   9.5109   3.8369   29.508   6.2454   29.561   6.6510 -0.5317497E-01 9.123642 
1 1 1  -19   33    9 o   15.219   4.7972   2.3593   1.6282   2.3593   1.6282  ?   ?    15.219   4.7972  ?   ?       ?      ? 
1 1 1  -19   33   10 o   64.841   2.2410   42.295   2.9061   42.295   2.9061  ?   ?    64.841   2.2410  ?   ?       ?      ? 
1 1 1  -19   33   11 o   37.463   2.2345   14.125   1.6742   14.125   1.6742  ?   ?    37.463   2.2345  ?   ?       ?      ? 
1 1 1  -19   33   12 o   31.606   2.9256   10.107   1.8493   10.107   1.8493  ?   ?    31.606   2.9256  ?   ?       ?      ? 
1 1 1  -19   33   13 o   18.288   4.6162   3.5789   1.6896   3.5789   1.6896  ?   ?    18.288   4.6162  ?   ?       ?      ? 
1 1 1  -19   33   14 o   25.953   3.4800   6.8598   1.8063   6.8598   1.8063  ?   ?    25.953   3.4800  ?   ?       ?      ? 
1 1 1  -19   33   15 o   22.518   3.2060   5.1579   1.4438   5.1579   1.4438  ?   ?    22.518   3.2060  ?   ?       ?      ? 
1 1 1  -19   33   16 o   46.236   1.6492   21.312   0.8264   22.284   2.8477   20.914   1.1643   46.808   3.0420   45.663   1.2749 1.144096 3.298307 
1 1 1  -19   33   17 o   38.498   1.7771   15.156   0.8197   14.549   2.4023   15.471   1.2442   37.762   3.1808   39.234   1.5856 -1.471874 3.554122 
1 1 1  -19   33   18 o   16.398   2.6656   2.6276   0.6530   5.0473   1.5944   0.9492   1.1059   22.145   3.5999   10.652   3.9322 11.49280 5.331182 
1 1 1  -19   33   19 o   37.732   1.6428   14.330   0.8606   15.289   1.9722   13.587   1.5268   38.797   2.5418   36.667   2.0819 2.129059 3.285564 
1 1 1  -19   33   20 o   54.715   1.6793   30.062   1.2733   33.457   2.9676   27.510   2.2303   57.311   2.5890   52.119   2.1396 5.191448 3.358695 
1 1 1  -19   33   21 o   35.327   2.1081   12.526   1.0308   15.449   2.4515   10.405   1.7787   38.751   3.1630   31.902   2.7877 6.849642 4.216207 
1 1 1  -19   33   22 o   34.052   1.9809   11.888   0.9458   11.824   2.0398   11.944   1.7633   33.903   3.0083   34.201   2.5779 -0.2984848 3.961769 
1 1 1  -19   33   23 o   20.520   3.3609   4.4052   0.9393   7.4342   2.4330   2.5006   1.5299   25.889   4.8776   15.150   4.6252 10.73897 6.721898 
1 1 1  -19   33   24 o   14.902   2.7239   1.8890   0.7150   5.1395   1.6927  -0.4884   1.2380   21.705   4.0499   8.0991   3.6437 13.60550 5.447820 
1 1 1  -19   33   25 o   28.958   2.9965   9.0050   1.2094   9.3204   2.7003   8.7490   2.1903   29.220   4.6206   28.696   3.8165 0.5245857 5.992968 
1 1 1  -19   33   26 o   24.413   3.2695   6.6231   1.0794   6.3529   1.9046   6.9765   2.4914   24.331   3.9141   24.495   5.2381 -0.1646862 6.538975 
1 1 1  -19   33   27 o   13.750   3.3876   0.9342   0.8910  -1.2841   1.4162   4.6971   2.4023   7.6876   3.6076   19.812   5.7349 -12.12469 6.775223 
1 1 1  -19   33   28 o   30.005   2.9487   9.8938   1.2504   9.3850   2.4453   10.426   2.5590   29.205   4.1865   30.805   4.1535 -1.599766 5.897308 
1 1 1  -19   33   29 o   20.056   3.9727   4.9856   1.1656   5.1671   2.0490   4.7462   2.7034   20.834   4.9782   19.278   6.1925 1.556234 7.945460 
1 1 1  -19   33   30 o   10.618   3.4861  -0.5871   1.0095  -1.1459   1.4899   0.5868   3.1304   7.9472   3.7242   13.289   5.8942 -5.341827 6.972160 
1 1 1  -19   33   31 o   19.042   4.3067   4.2585   1.0935   2.9891   1.5483   7.3114   3.7233   15.820   4.6120   22.264   7.2745 -6.444494 8.613316 
1 1 1  -19   33   32 o   14.849   4.1608   2.3087   1.1973   1.1182   1.8893   4.3684   3.2686   11.933   4.9130   17.764   6.7166 -5.830577 8.321627 
1 1 1  -19   33   33 o   15.791   4.3627   3.0564   1.5164   4.3346   2.5805   1.2349   3.6772   17.610   6.0541   13.973   6.2834 3.636484 8.725430 
1 1 1  -19   34    1 o   29.229   4.2847   9.3090   1.7484   12.709   3.4499   5.8153   3.5451   35.169   4.9046   23.289   7.0271 11.88049 8.569478 
1 1 1  -19   34    2 o   93.160   2.6817   87.900   3.5194   99.917   7.4865   77.239   6.6417   99.154   3.7752   87.166   3.8098 11.98823 5.363422 
1 1 1  -19   34    3 o   15.060   4.1807   1.0505   1.3719   2.5498   2.2671  -1.2472   3.4744   16.381   5.6705   13.739   6.1450 2.642135 8.361499 
1 1 1  -19   34    4 o   46.266   2.8344   21.683   1.8145   20.844   3.2041   22.779   4.1841   45.332   3.5340   47.200   4.4323 -1.867771 5.668739 
1 1 1  -19   34    5 o   31.044   3.6566   10.012   1.4613   9.7259   2.4054   10.454   3.7233   30.919   3.8898   31.168   6.1929 -0.2490463 7.313134 
1 1 1  -19   34    6 o   34.614   3.2350   12.260   1.5677   12.122   2.8907   12.423   3.4253   34.467   4.1935   34.761   4.9269 -0.2934914 6.469942 
1 1 1  -19   34    7 o   69.031   2.4547   48.297   2.3921   47.198   4.5957   49.490   4.9889   68.242   3.3672   69.821   3.5727 -1.578682 4.909388 
1 1 1  -19   34    8 o   47.265   2.8015   22.687   1.8518   21.753   3.3700   23.826   4.1103   46.260   3.6425   48.271   4.2576 -2.011333 5.603069 
1 1 1  -19   34    9 o   18.065   5.4350   3.4345   2.1228   3.4345   2.1228  ?   ?    18.065   5.4350  ?   ?       ?      ? 
1 1 1  -19   34   10 o   26.795   4.2019   7.3544   2.2518   7.3544   2.2518  ?   ?    26.795   4.2019  ?   ?       ?      ? 
1 1 1  -19   34   11 o   84.356   2.2888   71.694   3.8615   71.694   3.8615  ?   ?    84.356   2.2888  ?   ?       ?      ? 
1 1 1  -19   34   12 o   35.713   3.3634   12.970   2.4023   12.970   2.4023  ?   ?    35.713   3.3634  ?   ?       ?      ? 
1 1 1  -19   34   13 o   49.909   2.6252   25.184   2.6204   25.184   2.6204  ?   ?    49.909   2.6252  ?   ?       ?      ? 
1 1 1  -19   34   14 o   22.248   4.8565   5.3422   2.1012   5.3422   2.1012  ?   ?    22.248   4.8565  ?   ?       ?      ? 
1 1 1  -19   34   15 o   30.700   2.7168   9.5570   1.6681   9.5570   1.6681  ?   ?    30.700   2.7168  ?   ?       ?      ? 
1 1 1  -19   34   16 o   32.391   2.9970   10.687   1.9415   10.687   1.9415  ?   ?    32.391   2.9970  ?   ?       ?      ? 
1 1 1  -19   34   17 o   17.563   2.6588   2.9138   0.5606   4.9213   1.8002   2.0060   0.8141   21.371   4.3627   13.756   3.0402 7.614948 5.317536 
1 1 1  -19   34   18 o   57.097   1.5091   32.777   1.1652   34.111   2.8477   31.854   1.9722   57.971   2.4562   56.224   1.7539 1.746994 3.018116 
1 1 1  -19   34   19 o   25.380   2.5092   6.1557   0.8377   9.9686   2.3470   4.0397   1.3025   30.958   3.7906   19.802   3.2888 11.15616 5.018466 
1 1 1  -19   34   20 o   33.143   1.8247   11.115   0.8429   12.027   1.9108   10.396   1.5084   34.298   2.7855   31.987   2.3578 2.311316 3.649416 
1 1 1  -19   34   21 o   45.236   1.8503   20.822   1.1721   21.971   2.5897   19.873   2.1412   46.303   2.7965   44.170   2.4238 2.133392 3.700677 
1 1 1  -19   34   22 f   30.567   2.2227   9.6563   0.9558   9.7198   2.0337   9.6000   1.8033   30.603   3.3226   30.531   2.9532 0.7212639E-01 4.445331 
1 1 1  -19   34   23 o   14.468   3.8512   1.9299   1.0529   1.8801   2.5006   1.9661   1.8186   14.848   5.8085   14.088   5.0584 0.7604780 7.702357 
1 1 1  -19   34   24 o   28.953   2.4918   8.8155   0.9922   6.0488   1.8309   12.088   2.1658   23.860   3.8367   34.045   3.1807 -10.18484 4.983697 
1 1 1  -19   34   25 o   32.270   2.6791   11.104   1.2199   12.263   2.5190   10.015   2.3654   33.945   3.7105   30.596   3.8656 3.348402 5.358212 
1 1 1  -19   34   26 o   21.421   3.5817   5.3234   1.0770   4.2209   2.1074   6.4758   2.2026   18.970   5.3333   23.872   4.7822 -4.902027 7.163347 
1 1 1  -19   34   27 o   20.622   4.0019   5.2290   1.2563   6.7215   2.4054   3.5973   2.6296   23.869   5.1840   17.376   6.0981 6.492376 8.003793 
1 1 1  -19   34   28 o   23.384   3.8873   6.6785   1.2687   7.5203   2.5190   5.8245   2.5559   25.146   5.1859   21.621   5.7924 3.524891 7.774672 
1 1 1  -19   34   29 o   17.996   3.9649   4.0807   1.1200   4.2947   2.0029   3.8093   2.5405   18.678   5.1827   17.314   6.0018 1.363775 7.929786 
1 1 1  -19   34   30 o   16.544   4.0548   3.3460   1.1436   3.0659   2.0367   3.7048   2.6081   15.934   5.3803   17.153   6.0678 -1.219292 8.109601 
1 1 1  -19   34   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   34   32 o   29.297   3.6367   10.568   1.3211   10.644   2.1350   10.445   3.4652   31.092   3.4335   27.503   6.4119 3.588821 7.273324 
1 1 1  -19   35    1 o   14.610   4.3333   0.4871   1.2990  -0.5007   1.9354   2.5037   3.9506   10.592   4.6743   18.627   7.2980 -8.034869 8.666598 
1 1 1  -19   35    2 o   23.950   4.0828   6.2501   1.6031   10.144   2.7095   0.6083   3.9260   31.484   4.3030   16.417   6.9399 15.06690 8.165621 
1 1 1  -19   35    3 o   22.407   4.6450   5.2602   1.6927   7.8029   3.2471   2.4914   3.5359   26.797   6.1806   18.017   6.9359 8.779383 9.290085 
1 1 1  -19   35    4 o   20.706   4.9498   4.0749   1.8352   6.1962   3.4652   1.6865   3.9014   23.858   6.8818   17.554   7.1164 6.303740 9.899616 
1 1 1  -19   35    5 o   27.292   4.3639   8.1799   1.8634   13.655   3.5881   2.2641   3.8769   36.378   4.9317   18.207   7.2008 18.17089 8.727733 
1 1 1  -19   35    6 o   66.830   2.7939   45.626   2.6381   47.859   5.2746   43.392   5.2777   68.501   3.8500   65.159   4.0499 3.342644 5.587847 
1 1 1  -19   35    7 o   28.821   4.8684   9.0036   1.9605   6.3375   3.5113   12.374   4.4390   24.057   6.9236   33.585   6.8460 -9.527857 9.736728 
1 1 1  -19   35    8 o   68.879   2.7528   48.551   2.6445   49.456   4.8630   47.472   5.7969   69.727   3.4871   68.031   4.2605 1.696381 5.505600 
1 1 1  -19   35    9 o   17.637   4.6589   3.3239   1.6681   3.3239   1.6681  ?   ?    17.637   4.6589  ?   ?       ?      ? 
1 1 1  -19   35   10 o   34.031   2.5908   11.698   1.7633   11.698   1.7633  ?   ?    34.031   2.5908  ?   ?       ?      ? 
1 1 1  -19   35   11 o   26.196   3.5181   6.9980   1.8432   6.9980   1.8432  ?   ?    26.196   3.5181  ?   ?       ?      ? 
1 1 1  -19   35   12 o   32.143   3.1491   10.509   2.0244   10.509   2.0244  ?   ?    32.143   3.1491  ?   ?       ?      ? 
1 1 1  -19   35   13 o   7.0019   3.3524  -1.7910   1.3302  -1.7910   1.3302  ?   ?    7.0019   3.3524  ?   ?       ?      ? 
1 1 1  -19   35   14 o   21.231   3.8612   4.7739   1.5790   4.7739   1.5790  ?   ?    21.231   3.8612  ?   ?       ?      ? 
1 1 1  -19   35   15 o   32.109   3.5782   10.598   2.2979   10.598   2.2979  ?   ?    32.109   3.5782  ?   ?       ?      ? 
1 1 1  -19   35   16 o   19.260   5.6791   4.0796   2.3347   4.0796   2.3347  ?   ?    19.260   5.6791  ?   ?       ?      ? 
1 1 1  -19   35   17 o   36.145   2.8982   13.348   2.0951   13.348   2.0951  ?   ?    36.145   2.8982  ?   ?       ?      ? 
1 1 1  -19   35   18 o   18.808   2.6157   3.7959   0.6184   3.5021   1.6497   3.9721   0.9892   17.858   4.5935   19.757   2.5033 -1.899275 5.231344 
1 1 1  -19   35   19 o   27.611   2.2781   7.1677   0.7889   10.691   2.4330   5.4774   1.1674   32.031   3.7979   23.191   2.5168 8.840130 4.556145 
1 1 1  -19   35   20 o   45.101   1.5931   20.262   0.9755   23.240   2.4269   18.260   1.6312   47.719   2.5429   42.483   1.9199 5.235828 3.186232 
1 1 1  -19   35   21 o   27.743   2.2092   7.7950   0.8457   10.780   1.9722   5.5542   1.4807   32.321   3.0510   23.165   3.1959 9.155563 4.418429 
1 1 1  -19   35   22 o   20.086   2.8866   4.6364   0.9559  -0.0461   2.0582   8.6968   1.7848   11.193   4.8833   28.979   3.0795 -17.78587 5.773202 
1 1 1  -19   35   23 o   12.281   3.5072   0.8937   0.9632   0.0983   2.1228   1.5544   1.7633   11.471   4.9816   13.092   4.9382 -1.620447 7.014363 
1 1 1  -19   35   24 o   11.142   3.3968   0.2266   0.8960   1.0383   2.3777  -0.2642   1.4377   13.216   5.4826   9.0675   4.0115 4.148116 6.793502 
1 1 1  -19   35   25 o   17.454   3.9307   3.5451   1.0915   3.4806   2.2364   3.6065   2.1320   17.322   5.6379   17.587   5.4787 -0.2648945 7.861431 
1 1 1  -19   35   26 o   16.741   3.9381   3.2172   1.0573   2.7771   1.7971   3.8461   2.5682   15.588   5.0532   17.894   6.0417 -2.305965 7.876299 
1 1 1  -19   35   27 o   20.339   3.9902   5.1098   1.1995   4.3622   2.4177   5.8460   2.3808   18.751   5.8328   21.927   5.4465 -3.176023 7.980391 
1 1 1  -19   35   28 o   9.0634   3.0013  -1.3850   0.9506  -0.6820   1.6036  -2.4084   2.3347   8.8683   4.0451   9.2585   4.4349 -0.3902712 6.002637 
1 1 1  -19   35   29 o   33.849   2.7189   12.770   1.2553   14.024   2.2825   11.237   2.7894   36.233   3.1497   31.464   4.4326 4.768494 5.437708 
1 1 1  -19   35   30 o   12.737   3.6035   1.2263   1.0560   2.5620   2.0183  -0.2396   2.2149   14.706   5.3240   10.768   4.8574 3.937960 7.206911 
1 1 1  -19   35   31 o   11.890   3.5866  -0.3984   1.1825   3.0321   2.5958  -3.2686   2.1719   15.629   5.9632   8.1509   3.9869 7.478545 7.173225 
1 1 1  -19   36    1 o   14.054   4.3674  -1.0507   1.7251  -3.0044   3.3577   1.0138   3.5482   11.985   5.6118   16.123   6.6936 -4.137656 8.734746 
1 1 1  -19   36    2 o   41.311   3.5393   17.403   2.0133   15.636   3.4621   19.857   4.8107   38.998   4.4389   43.624   5.5138 -4.626411 7.078568 
1 1 1  -19   36    3 f   46.013   3.4352   21.648   2.1993   16.315   3.9721   28.262   4.9275   39.687   5.0043   52.339   4.7073 -12.65154 6.870328 
1 1 1  -19   36    4 o   61.957   2.7657   39.215   2.4139   38.876   4.5834   39.592   5.0995   61.741   3.7118   62.173   4.1011 -0.4323654 5.531384 
1 1 1  -19   36    5 f   61.702   2.6457   38.579   2.2931   34.538   4.2086   43.417   5.0381   58.218   3.6145   65.186   3.8644 -6.968018 5.291338 
1 1 1  -19   36    6 o   20.307   5.1870   3.8276   1.8950   2.6849   3.3915   5.2746   4.2947   18.009   6.8321   22.605   7.8064 -4.596626 10.37391 
1 1 1  -19   36    7 o   36.212   3.9226   13.685   1.9951   13.133   3.6987   14.331   4.3315   35.518   5.2068   36.906   5.8682 -1.388714 7.845205 
1 1 1  -19   36    8 o   25.451   5.3474   7.2057   2.1112   8.7030   3.9936   5.5265   4.4790   27.887   7.1316   23.015   7.9699 4.872147 10.69480 
1 1 1  -19   36    9 o   12.951   4.4326   1.6067   1.3824   1.6067   1.3824  ?   ?    12.951   4.4326  ?   ?       ?      ? 
1 1 1  -19   36   10 o   63.325   2.3795   40.501   3.0136   40.501   3.0136  ?   ?    63.325   2.3795  ?   ?       ?      ? 
1 1 1  -19   36   11 o   51.349   2.7311   26.733   2.8047   26.733   2.8047  ?   ?    51.349   2.7311  ?   ?       ?      ? 
1 1 1  -19   36   12 o   47.337   2.6867   22.724   2.5436   22.724   2.5436  ?   ?    47.337   2.6867  ?   ?       ?      ? 
1 1 1  -19   36   13 o   21.352   5.6204   5.0381   2.4330   5.0381   2.4330  ?   ?    21.352   5.6204  ?   ?       ?      ? 
1 1 1  -19   36   14 o   13.376   5.5172   0.8110   2.3869   0.8110   2.3869  ?   ?    13.376   5.5172  ?   ?       ?      ? 
1 1 1  -19   36   15 o   16.095   4.8449   2.7802   1.6865   2.7802   1.6865  ?   ?    16.095   4.8449  ?   ?       ?      ? 
1 1 1  -19   36   16 o   29.443   3.1979   8.9088   1.8831   8.9088   1.8831  ?   ?    29.443   3.1979  ?   ?       ?      ? 
1 1 1  -19   36   17 o   12.731   5.1732   0.9062   2.0675   0.9062   2.0675  ?   ?    12.731   5.1732  ?   ?       ?      ? 
1 1 1  -19   36   18 o   14.362   5.6696   1.5483   2.3992   1.5483   2.3992  ?   ?    14.362   5.6696  ?   ?       ?      ? 
1 1 1  -19   36   19 o   12.204   3.0867   1.3684   0.6473   1.1796   1.7357   1.4807   1.0322   12.450   4.8456   11.958   3.8250 0.4923668 6.173346 
1 1 1  -19   36   20 o   24.458   2.5307   6.0757   0.8253   7.1793   2.1504   5.3883   1.3394   26.040   4.1291   22.877   2.9273 3.162569 5.061478 
1 1 1  -19   36   21 o   16.330   3.2531   2.9047   0.8068   4.1380   1.7388   1.8371   1.5053   19.243   4.5781   13.418   4.6228 5.825609 6.506106 
1 1 1  -19   36   22 o   13.002   3.5092   0.6477   0.9475   3.6157   2.4269  -1.2534   1.5544   17.772   5.8731   8.2317   3.8427 9.539989 7.018500 
1 1 1  -19   36   23 o   18.970   3.6585   4.1679   1.0160   4.9121   2.0920   3.4652   1.9753   20.601   5.0985   17.340   5.2481 3.261118 7.316932 
1 1 1  -19   36   24 o   16.638   4.0840   3.1044   1.1594   3.4529   2.6450   2.8324   2.0644   17.358   6.1135   15.918   5.4167 1.440865 8.167974 
1 1 1  -19   36   25 o   10.624   3.2534   0.1345   0.9016   0.3041   1.7940  -0.0369   1.8125   10.840   4.6407   10.407   4.5609 0.4336729 6.506744 
1 1 1  -19   36   26 o   29.493   3.4062   9.8834   1.3486   14.091   3.0351   6.5188   2.4269   35.681   4.2531   23.304   5.3217 12.37723 6.812452 
1 1 1  -19   36   27 o   14.445   4.0729   1.9692   1.2525   1.2626   2.3316   2.7894   2.7064   13.104   5.4323   15.786   6.0699 -2.681822 8.145814 
1 1 1  -19   36   28 o   13.399   3.7385   1.7266   1.0504   2.0306   1.9784   1.3824   2.2395   13.789   5.2219   13.010   5.3514 0.7787971 7.476976 
1 1 1  -19   36   29 o   12.041   3.4291   0.1697   1.0961   2.6296   1.9139  -3.1273   2.5651   14.860   5.2036   9.2224   4.4675 5.637425 6.858280 
1 1 1  -19   36   30 o   17.180   3.6916   3.0816   1.2593   7.1301   2.5498  -0.8694   2.4883   23.674   5.4877   10.686   4.9393 12.98750 7.383242 
1 1 1  -19   36   31 o   17.369   4.0941   3.7319   1.4271   6.7953   2.6911   0.2734   3.0382   22.296   5.9302   12.441   5.6461 9.854838 8.188122 
1 1 1  -19   37    1 o   32.961   4.4707   11.740   2.0473   5.0964   3.6403   20.278   4.6787   21.878   7.1930   44.044   5.3113 -22.16625 8.941458 
1 1 1  -19   37    2 o   41.907   3.7934   18.629   2.1964   21.986   4.2516   15.040   4.5435   46.112   4.6101   37.702   6.0255 8.409657 7.586817 
1 1 1  -19   37    3 o   36.313   4.0357   14.113   1.9926   17.397   4.1134   11.028   3.8646   40.886   5.0303   31.739   6.3122 9.147446 8.071388 
1 1 1  -19   37    4 o   25.618   5.0635   7.0597   1.9988   3.6895   3.6526   11.133   4.4145   19.708   7.1596   31.527   7.1622 -11.81895 10.12702 
1 1 1  -19   37    5 o   61.183   2.9514   38.500   2.5511   39.269   5.2654   37.776   4.9490   61.739   4.2643   60.628   4.0814 1.110275 5.902709 
1 1 1  -19   37    6 o   19.141   5.2382   2.9894   1.9931   2.7249   3.5697   3.3239   4.5128   18.190   6.9775   20.091   7.8146 -1.900839 10.47633 
1 1 1  -19   37    7 o   32.019   4.7310   11.411   2.0753   13.157   4.2609   9.7536   4.0458   34.586   6.4006   29.451   6.9687 5.135365 9.462042 
1 1 1  -19   37    8 o   51.934   4.3447   27.909   4.5128   27.909   4.5128  ?   ?    51.934   4.3447  ?   ?       ?      ? 
1 1 1  -19   37    9 o   51.559   2.6633   26.941   2.7464   26.941   2.7464  ?   ?    51.559   2.6633  ?   ?       ?      ? 
1 1 1  -19   37   10 o   31.480   3.5814   10.162   2.2548   10.162   2.2548  ?   ?    31.480   3.5814  ?   ?       ?      ? 
1 1 1  -19   37   11 o   15.271   5.4668   2.1965   2.1228   2.1965   2.1228  ?   ?    15.271   5.4668  ?   ?       ?      ? 
1 1 1  -19   37   12 o   11.749   4.8903   0.4731   1.9016   0.4731   1.9016  ?   ?    11.749   4.8903  ?   ?       ?      ? 
1 1 1  -19   37   13 o   30.464   3.4639   9.5447   2.1105   9.5447   2.1105  ?   ?    30.464   3.4639  ?   ?       ?      ? 
1 1 1  -19   37   14 o   48.196   2.3456   23.559   2.2610   23.559   2.2610  ?   ?    48.196   2.3456  ?   ?       ?      ? 
1 1 1  -19   37   15 o   16.501   5.3803   2.9061   2.0367   2.9061   2.0367  ?   ?    16.501   5.3803  ?   ?       ?      ? 
1 1 1  -19   37   16 o   29.980   4.2781   9.4556   2.5651   9.4556   2.5651  ?   ?    29.980   4.2781  ?   ?       ?      ? 
1 1 1  -19   37   17 o   29.214   3.4490   8.8443   2.0152   8.8443   2.0152  ?   ?    29.214   3.4490  ?   ?       ?      ? 
1 1 1  -19   37   18 o   37.930   3.2477   14.884   2.4637   14.884   2.4637  ?   ?    37.930   3.2477  ?   ?       ?      ? 
1 1 1  -19   37   19 o   12.388   5.2589   0.4516   2.2702   0.4516   2.2702  ?   ?    12.388   5.2589  ?   ?       ?      ? 
1 1 1  -19   37   20 o   15.683   3.1854   2.5897   0.6991   3.5912   1.8739   1.9937   1.1151   17.816   5.0358   13.550   3.9025 4.266362 6.370885 
1 1 1  -19   37   21 o   17.793   3.4152   3.5326   0.8744   4.5312   1.9937   2.7525   1.5575   19.888   5.0110   15.699   4.6415 4.189807 6.830373 
1 1 1  -19   37   22 o   12.248   3.4180   1.0701   0.8952   0.3656   1.9446   1.6712   1.6589   11.369   4.8481   13.127   4.8194 -1.757440 6.835969 
1 1 1  -19   37   23 o   17.354   3.8303   3.4773   1.0752   2.5221   2.3132   4.3069   2.0091   15.483   5.6904   19.225   5.1288 -3.741770 7.660656 
1 1 1  -19   37   24 o   16.880   3.2923   3.0407   0.9018   5.6678   2.0214   0.9247   1.6282   22.259   4.6878   11.501   4.6241 10.75744 6.584672 
1 1 1  -19   37   25 o   13.465   3.6632   1.2549   1.0611   3.4038   2.3224  -0.5530   1.9538   16.881   5.7453   10.050   4.5462 6.831438 7.326409 
1 1 1  -19   37   26 o   11.985   3.5902   0.0916   1.1091   2.3931   2.4852  -1.7633   2.0029   15.030   5.8088   8.9403   4.2208 6.089894 7.180370 
1 1 1  -19   37   27 o   22.872   3.8049   6.5199   1.2096   6.8628   2.3040   6.1409   2.5467   23.848   4.9917   21.896   5.7439 1.951797 7.609774 
1 1 1  -19   37   28 o   21.778   3.9549   5.9016   1.1794   5.4098   1.9599   6.6447   2.9614   21.304   4.7248   22.252   6.3436 -0.9486485 7.909821 
1 1 1  -19   37   29 o   10.838   3.5092  -0.6785   1.2285   0.0061   2.3501  -1.4285   2.5743   11.286   5.0507   10.389   4.8733 0.8972874 7.018424 
1 1 1  -19   37   30 o   15.381   4.1819   2.8132   1.3408   4.2179   2.6542   1.3793   2.7095   17.493   6.1277   13.269   5.6923 4.224586 8.363728 
1 1 1  -19   38    1 o   37.711   3.4042   14.676   1.7974   12.414   3.2440   17.486   4.0305   34.526   4.6979   40.895   4.9278 -6.369095 6.808342 
1 1 1  -19   38    2 f   49.125   3.0309   24.915   2.0479   24.616   3.6004   25.310   4.7493   49.000   3.6739   49.250   4.8217 -0.2499733 6.061843 
1 1 1  -19   38    3 o   50.697   2.8770   26.320   1.9791   25.405   3.3669   27.623   4.8015   49.874   3.3754   51.519   4.6599 -1.645653 5.753988 
1 1 1  -19   38    4 o   36.418   3.8404   14.416   1.7962   15.584   3.0812   12.783   4.3069   38.905   3.9599   33.932   6.5814 4.973354 7.680853 
1 1 1  -19   38    5 f   40.189   3.6973   17.845   1.8653   20.923   3.2502   13.698   4.3776   45.187   3.5964   35.191   6.4611 9.995502 7.394562 
1 1 1  -19   38    6 o   17.002   4.7790   2.0528   1.6569   1.8432   2.8017   2.3562   4.0550   15.740   6.1501   18.265   7.3166 -2.525422 9.558034 
1 1 1  -19   38    7 o   68.482   2.9637   48.096   2.8414   39.076   5.1794   59.059   6.2945   61.422   4.2162   75.542   4.1662 -14.12037 5.927385 
1 1 1  -19   38    8 o   51.487   2.6313   26.895   2.7095   26.895   2.7095  ?   ?    51.487   2.6313  ?   ?       ?      ? 
1 1 1  -19   38    9 o   8.7604   4.1381  -2.1135   1.9292  -2.1135   1.9292  ?   ?    8.7604   4.1381  ?   ?       ?      ? 
1 1 1  -19   38   10 o   41.372   2.6954   17.403   2.2303   17.403   2.2303  ?   ?    41.372   2.6954  ?   ?       ?      ? 
1 1 1  -19   38   11 o   49.862   2.4182   25.209   2.4115   25.209   2.4115  ?   ?    49.862   2.4182  ?   ?       ?      ? 
1 1 1  -19   38   12 o   32.750   2.5326   10.903   1.6589   10.903   1.6589  ?   ?    32.750   2.5326  ?   ?       ?      ? 
1 1 1  -19   38   13 o   19.882   5.3837   4.4175   2.1934   4.4175   2.1934  ?   ?    19.882   5.3837  ?   ?       ?      ? 
1 1 1  -19   38   14 o   33.739   3.8971   11.870   2.6296   11.870   2.6296  ?   ?    33.739   3.8971  ?   ?       ?      ? 
1 1 1  -19   38   15 o   19.901   4.6161   4.3592   1.8033   4.3592   1.8033  ?   ?    19.901   4.6161  ?   ?       ?      ? 
1 1 1  -19   38   16 o   7.7169   3.5582  -0.9155   1.2810  -0.9155   1.2810  ?   ?    7.7169   3.5582  ?   ?       ?      ? 
1 1 1  -19   38   17 o   44.398   2.9926   20.303   2.6573   20.303   2.6573  ?   ?    44.398   2.9926  ?   ?       ?      ? 
1 1 1  -19   38   18 f   8.1102   3.7616  -1.1090   1.4592  -1.1090   1.4592  ?   ?    8.1102   3.7616  ?   ?       ?      ? 
1 1 1  -19   38   19 o   15.594   5.0340   2.6665   1.7848   2.6665   1.7848  ?   ?    15.594   5.0340  ?   ?       ?      ? 
1 1 1  -19   38   20 o   13.396   2.8719   1.8556   0.5466   0.9185   1.9968   2.2088   0.7526   12.370   5.0647   14.422   2.7092 -2.051908 5.743738 
1 1 1  -19   38   21 o   20.408   2.9603   4.5049   0.8069   5.9351   1.9507   3.4959   1.3763   23.065   4.3869   17.752   3.9759 5.313330 5.920534 
1 1 1  -19   38   22 o   19.889   3.3684   4.7549   0.9828   2.2610   2.5620   6.3068   1.5944   15.275   5.8991   24.503   3.2534 -9.227797 6.736750 
1 1 1  -19   38   23 o   13.368   3.5423   1.7233   0.9064   1.8586   1.7050   1.5698   1.9354   13.506   4.8930   13.231   5.1235 0.2748203 7.084563 
1 1 1  -19   38   24 o   25.230   3.1050   7.1289   1.0747   6.7768   1.9845   7.5448   2.3439   24.906   3.9841   25.555   4.7635 -0.6494942 6.209931 
1 1 1  -19   38   25 o   18.562   3.8511   4.2064   1.0777   4.8046   2.2548   3.6587   2.0644   19.757   5.5045   17.366   5.3874 2.391174 7.702155 
1 1 1  -19   38   26 o   12.365   3.0831  -0.2466   0.8200  -3.1212   1.3117   4.5466   2.1873   5.7372   2.8580   18.994   5.4638 -13.25655 6.166176 
1 1 1  -19   38   27 o   15.755   3.6071   2.9719   0.9313   3.3823   1.6927   2.4699   2.0705   16.787   4.7992   14.724   5.3864 2.063627 7.214266 
1 1 1  -19   38   28 o   12.592   3.8344   0.9492   1.2007   0.5007   2.0859   1.5575   2.8293   11.385   4.9411   13.798   5.8647 -2.412742 7.668705 
1 1 1  -19   38   29 o   13.730   4.0203   1.7992   1.2633   1.9507   2.2118   1.5974   2.9460   13.612   5.4214   13.847   5.9380 -0.2357025 8.040580 
1 1 1  -19   39    1 o   44.949   3.7509   21.583   2.3484   23.347   4.4298   19.593   4.9981   47.199   4.6927   42.699   5.8528 4.500595 7.501743 
1 1 1  -19   39    2 o   60.441   3.0723   38.904   2.5078   44.716   4.5558   31.786   5.5787   66.022   3.4502   54.860   5.0845 11.16192 6.144585 
1 1 1  -19   39    3 o   24.853   5.3102   6.9597   2.1559   9.9318   4.2363   3.8799   4.3899   29.340   7.2515   20.366   7.7593 8.973415 10.62036 
1 1 1  -19   39    4 o   37.785   4.1905   15.558   2.1830   13.879   4.3039   17.286   4.4298   35.316   6.3220   40.255   5.5022 -4.939594 8.381050 
1 1 1  -19   39    5 o   52.786   3.4432   29.434   2.5565   32.440   5.0749   26.382   5.1517   55.676   4.5576   49.896   5.1625 5.779900 6.886401 
1 1 1  -19   39    6 f   51.194   2.9788   27.426   2.1364   30.674   4.1871   24.041   4.3622   54.475   3.8432   47.913   4.5522 6.561081 5.957583 
1 1 1  -19   39    7 o   23.747   4.5079   6.2654   1.5512   4.5189   2.7924   8.4480   3.4898   20.220   6.2644   27.275   6.4839 -7.055075 9.015777 
1 1 1  -19   39    8 o   32.922   3.0280   11.075   1.9937   11.075   1.9937  ?   ?    32.922   3.0280  ?   ?       ?      ? 
1 1 1  -19   39    9 o   14.083   5.0351   1.8708   1.8002   1.8708   1.8002  ?   ?    14.083   5.0351  ?   ?       ?      ? 
1 1 1  -19   39   10 o   37.731   2.6868   14.509   2.0275   14.509   2.0275  ?   ?    37.731   2.6868  ?   ?       ?      ? 
1 1 1  -19   39   11 o   32.189   3.8080   10.780   2.4515   10.780   2.4515  ?   ?    32.189   3.8080  ?   ?       ?      ? 
1 1 1  -19   39   12 o   18.571   5.3907   3.8308   2.1197   3.8308   2.1197  ?   ?    18.571   5.3907  ?   ?       ?      ? 
1 1 1  -19   39   13 o   9.9059   4.5069  -0.9892   1.9630  -0.9892   1.9630  ?   ?    9.9059   4.5069  ?   ?       ?      ? 
1 1 1  -19   39   14 o   26.837   4.0293   7.5633   2.1627   7.5633   2.1627  ?   ?    26.837   4.0293  ?   ?       ?      ? 
1 1 1  -19   39   15 o   34.346   3.0008   12.144   2.0613   12.144   2.0613  ?   ?    34.346   3.0008  ?   ?       ?      ? 
1 1 1  -19   39   16 o   35.731   3.4777   13.299   2.4852   13.299   2.4852  ?   ?    35.731   3.4777  ?   ?       ?      ? 
1 1 1  -19   39   17 o   17.580   5.2872   3.4836   2.0091   3.4836   2.0091  ?   ?    17.580   5.2872  ?   ?       ?      ? 
1 1 1  -19   39   18 o   16.751   5.8703   3.0597   2.4361   3.0597   2.4361  ?   ?    16.751   5.8703  ?   ?       ?      ? 
1 1 1  -19   39   19 o   11.465   4.8754   0.3901   1.9569   0.3901   1.9569  ?   ?    11.465   4.8754  ?   ?       ?      ? 
1 1 1  -19   39   20 o   18.160   4.8715   3.7939   1.8063   3.7939   1.8063  ?   ?    18.160   4.8715  ?   ?       ?      ? 
1 1 1  -19   39   21 o   11.859   3.4482   0.6926   0.7006   2.6051   2.6266  -0.0031   0.9554   15.910   6.0193   7.8084   3.3657 8.101741 6.896423 
1 1 1  -19   39   22 o   11.355   3.4625   0.0644   0.9314   1.8340   2.5283  -0.9677   1.4746   14.484   5.7875   8.2272   3.8026 6.256373 6.924931 
1 1 1  -19   39   23 o   30.851   2.2674   9.9855   0.9776   12.512   2.1750   7.9227   1.7756   34.383   3.1628   27.318   3.2499 7.065338 4.534892 
1 1 1  -19   39   24 o   30.224   2.8806   10.006   1.2131   10.820   2.7433   9.3604   2.1750   31.073   4.4143   29.374   3.7022 1.698662 5.761216 
1 1 1  -19   39   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   39   26 o   16.783   4.1219   3.4763   1.2043   3.8216   2.2026   3.0597   2.6573   17.495   5.5867   16.071   6.0620 1.423590 8.243710 
1 1 1  -19   39   27 o   18.054   4.3810   4.2428   1.4662   6.3406   2.8723   2.0552   2.9952   21.532   6.2832   14.577   6.1069 6.954740 8.762010 
1 1 1  -19   39   28 o   12.255   3.7455   0.8366   1.1812   0.8786   2.1719   0.7864   2.5897   11.991   5.1188   12.518   5.4693 -0.5270281 7.491005 
1 1 1  -19   40    1 o   22.995   5.2204   5.7281   2.1299   8.7859   3.9076   2.0644   4.6817   27.494   7.0682   18.496   7.6845 8.998226 10.44083 
1 1 1  -19   40    2 o   38.350   4.5665   16.524   2.3766   18.681   4.5803   14.199   4.9398   41.712   5.4905   34.988   7.2983 6.724228 9.132956 
1 1 1  -19   40    3 o   18.447   5.2195   1.9692   2.1595  -0.8540   4.0335   5.2224   4.6479   14.800   6.6202   22.093   8.0714 -7.292601 10.43909 
1 1 1  -19   40    4 o   46.062   3.6985   22.551   2.3943   20.905   4.4237   24.493   5.2193   44.373   4.9846   47.751   5.4652 -3.377678 7.396931 
1 1 1  -19   40    5 o   27.014   4.9728   8.4649   1.9721   11.480   4.1288   5.7078   3.7755   31.636   6.7272   22.392   7.3253 9.244081 9.945662 
1 1 1  -19   40    6 o   16.849   4.8549   1.7704   1.8497   0.6789   3.8861   2.7617   3.5297   15.890   6.8170   17.807   6.9143 -1.917526 9.709776 
1 1 1  -19   40    7 o   23.083   4.4114   6.1459   1.5569   8.1777   2.8692   3.7355   3.4038   27.115   5.4827   19.051   6.9123 8.063379 8.822706 
1 1 1  -19   40    8 o   27.694   3.7050   7.9626   2.0521   7.9626   2.0521  ?   ?    27.694   3.7050  ?   ?       ?      ? 
1 1 1  -19   40    9 o   6.9122   3.3038  -1.6343   1.2780  -1.6343   1.2780  ?   ?    6.9122   3.3038  ?   ?       ?      ? 
1 1 1  -19   40   10 o   34.150   3.4138   12.048   2.3316   12.048   2.3316  ?   ?    34.150   3.4138  ?   ?       ?      ? 
1 1 1  -19   40   11 o   33.776   3.7472   11.879   2.5313   11.879   2.5313  ?   ?    33.776   3.7472  ?   ?       ?      ? 
1 1 1  -19   40   12 o   25.648   3.2878   6.7983   1.6865   6.7983   1.6865  ?   ?    25.648   3.2878  ?   ?       ?      ? 
1 1 1  -19   40   13 o   14.573   4.9536   2.1934   1.7265   2.1934   1.7265  ?   ?    14.573   4.9536  ?   ?       ?      ? 
1 1 1  -19   40   14 o   17.380   6.0691   3.2410   2.6020   3.2410   2.6020  ?   ?    17.380   6.0691  ?   ?       ?      ? 
1 1 1  -19   40   15 o   7.3555   3.6228  -3.7632   1.8893  -3.7632   1.8893  ?   ?    7.3555   3.6228  ?   ?       ?      ? 
1 1 1  -19   40   16 o   25.436   3.8164   6.8321   1.9415   6.8321   1.9415  ?   ?    25.436   3.8164  ?   ?       ?      ? 
1 1 1  -19   40   17 o   22.813   5.2554   5.9904   2.3501   5.9904   2.3501  ?   ?    22.813   5.2554  ?   ?       ?      ? 
1 1 1  -19   40   18 o   21.796   4.6413   5.3606   1.9630   5.3606   1.9630  ?   ?    21.796   4.6413  ?   ?       ?      ? 
1 1 1  -19   40   19 o   11.321   4.8526   0.3195   1.9661   0.3195   1.9661  ?   ?    11.321   4.8526  ?   ?       ?      ? 
1 1 1  -19   40   20 o   9.2687   4.1825  -0.5745   1.6435  -0.5745   1.6435  ?   ?    9.2687   4.1825  ?   ?       ?      ? 
1 1 1  -19   40   21 o   13.320   5.5820   1.0629   2.5037   1.0629   2.5037  ?   ?    13.320   5.5820  ?   ?       ?      ? 
1 1 1  -19   40   22 o   21.468   2.9862   5.3038   0.7421   4.7032   2.2303   5.6033   1.1121   19.652   5.4742   23.285   2.3880 -3.633074 5.972340 
1 1 1  -19   40   23 o   15.246   3.6389   2.4678   0.8909   4.3223   2.3593   1.3425   1.4316   18.633   5.7551   11.860   4.4546 6.773220 7.277721 
1 1 1  -19   40   24 o   9.6631   3.0525  -0.4740   0.8396  -1.4684   1.4653   0.8602   1.9661   7.5458   3.5842   11.780   4.9421 -4.234704 6.104966 
1 1 1  -19   40   25 o   23.598   3.3937   6.6191   1.1190   9.3788   2.3439   4.0980   2.1412   29.052   4.0340   18.143   5.4586 10.90913 6.787414 
1 1 1  -19   40   26 f   23.007   3.8208   6.6843   1.2156   6.6263   2.6419   6.7338   2.2518   22.506   5.8255   23.508   4.9454 -1.001886 7.641559 
1 1 1  -19   40   27 o   23.628   4.2803   7.4426   1.4202   7.1301   2.5375   7.8397   3.2256   23.658   5.4681   23.597   6.5866 0.6155586E-01 8.560625 
1 1 1  -19   41    1 o   16.350   4.6930   1.7509   1.6892   2.4146   2.8938   0.8202   4.0581   16.474   6.2930   16.225   6.9637 0.2488441 9.385951 
1 1 1  -19   41    2 o   24.208   5.0170   6.5877   1.7624   4.6664   2.9123   9.5324   4.4636   20.331   6.4169   28.085   7.7138 -7.754639 10.03392 
1 1 1  -19   41    3 o   48.494   3.5352   25.182   2.4041   25.396   4.5005   24.935   5.1610   48.963   4.5958   48.026   5.3731 0.9371567 7.070468 
1 1 1  -19   41    4 o   17.914   5.0458   0.3793   2.0750  -4.2854   3.4744   7.2960   5.1517   11.174   5.3663   24.654   8.5465 -13.48040 10.09157 
1 1 1  -19   41    5 o   21.423   4.9529   4.7619   1.8235   8.6108   4.1595   1.7572   3.2471   26.808   7.4785   16.037   6.4961 10.77110 9.905873 
1 1 1  -19   41    6 o   20.218   5.0073   4.4312   1.7857   3.5942   3.9813   5.1118   3.2379   19.268   7.3753   21.168   6.7749 -1.899612 10.01468 
1 1 1  -19   41    7 o   32.580   3.1399   10.915   2.0459   10.915   2.0459  ?   ?    32.580   3.1399  ?   ?       ?      ? 
1 1 1  -19   41    8 o   9.4027   4.1174  -0.2058   1.4746  -0.2058   1.4746  ?   ?    9.4027   4.1174  ?   ?       ?      ? 
1 1 1  -19   41    9 o   13.609   5.4004   1.3240   2.1873   1.3240   2.1873  ?   ?    13.609   5.4004  ?   ?       ?      ? 
1 1 1  -19   41   10 o   10.598   4.7149  -0.5038   2.0214  -0.5038   2.0214  ?   ?    10.598   4.7149  ?   ?       ?      ? 
1 1 1  -19   41   11 o   6.9206   3.3706  -2.5405   1.4991  -2.5405   1.4991  ?   ?    6.9206   3.3706  ?   ?       ?      ? 
1 1 1  -19   41   12 o   27.094   3.1237   7.5848   1.6927   7.5848   1.6927  ?   ?    27.094   3.1237  ?   ?       ?      ? 
1 1 1  -19   41   13 o   12.526   5.0603   0.9892   1.9630   0.9892   1.9630  ?   ?    12.526   5.0603  ?   ?       ?      ? 
1 1 1  -19   41   14 o   8.9843   4.2929  -2.4945   2.1535  -2.4945   2.1535  ?   ?    8.9843   4.2929  ?   ?       ?      ? 
1 1 1  -19   41   15 o   43.013   2.7676   19.077   2.3808   19.077   2.3808  ?   ?    43.013   2.7676  ?   ?       ?      ? 
1 1 1  -19   41   16 o   30.481   3.6736   9.8304   2.2395   9.8304   2.2395  ?   ?    30.481   3.6736  ?   ?       ?      ? 
1 1 1  -19   41   17 o   12.915   4.8594   1.5391   1.7050   1.5391   1.7050  ?   ?    12.915   4.8594  ?   ?       ?      ? 
1 1 1  -19   41   18 o   11.196   4.9317  -0.0891   2.1412  -0.0891   2.1412  ?   ?    11.196   4.9317  ?   ?       ?      ? 
1 1 1  -19   41   19 o   35.701   2.6245   13.167   1.8739   13.167   1.8739  ?   ?    35.701   2.6245  ?   ?       ?      ? 
1 1 1  -19   41   20 o   10.997   4.9533  -0.4884   2.2948  -0.4884   2.2948  ?   ?    10.997   4.9533  ?   ?       ?      ? 
1 1 1  -19   41   21 o   18.470   4.9235   4.0397   1.8524   4.0397   1.8524  ?   ?    18.470   4.9235  ?   ?       ?      ? 
1 1 1  -19   41   22 o   14.476   5.8311   1.9599   2.5958   1.9599   2.5958  ?   ?    14.476   5.8311  ?   ?       ?      ? 
1 1 1  -19   41   23 o   7.4742   2.4759  -1.2161   0.6711  -2.2518   1.5729  -0.4454   1.1704   7.2079   3.4937   7.7405   3.5092 -0.5325661 4.951856 
1 1 1  -19   41   24 o   18.009   3.7358   3.9542   1.0007   4.6111   2.2579   3.4314   1.7971   19.158   5.5645   16.860   4.9861 2.297838 7.471622 
1 1 1  -19   41   25 o   20.724   3.9794   5.4047   1.1826   7.5755   2.8201   3.8369   2.0367   24.050   5.8996   17.399   5.3418 6.651209 7.958710 
1 1 1  -19   41   26 o   15.257   4.3851   2.5270   1.2541   1.7111   1.8125   4.3592   4.0704   12.849   4.9618   17.665   7.2317 -4.816003 8.770202 
1 1 1  -19   41   27 o   17.904   4.7755   4.3907   1.4288   2.8815   2.0982   7.6124   4.4790   15.066   5.4309   20.743   7.8567 -5.677070 9.551020 
1 1 1  -19   42    1 f   15.639   4.6428   1.1878   1.7376   0.8294   3.4222   1.5575   3.5297   15.139   6.4429   16.138   6.6866 -0.9986448 9.285536 
1 1 1  -19   42    2 o   20.127   5.2543   3.8257   2.0716   1.0015   3.8339   7.1455   4.5066   15.978   6.8102   24.275   8.0033 -8.296477 10.50862 
1 1 1  -19   42    3 o   16.390   4.5814   1.7003   1.6259   3.2686   2.5160  -1.1643   4.5957   17.484   5.9799   15.296   6.9425 2.187984 9.162809 
1 1 1  -19   42    4 o   31.347   4.6167   10.721   1.8578   7.8797   2.9276   15.655   5.0842   26.357   5.7146   36.337   7.2527 -9.979813 9.233496 
1 1 1  -19   42    5 o   21.960   5.1822   5.4518   1.9453   7.8920   4.1380   3.2870   3.6710   25.474   7.5731   18.446   7.0759 7.027731 10.36432 
1 1 1  -19   42    6 o   29.349   5.0835   9.9269   2.2352   4.0858   3.8707   17.910   5.2900   19.683   7.3384   39.015   7.0367 -19.33213 10.16693 
1 1 1  -19   42    7 o   7.6862   3.5862  -1.1551   1.3517  -1.1551   1.3517  ?   ?    7.6862   3.5862  ?   ?       ?      ? 
1 1 1  -19   42    8 o   10.327   4.6457  -0.6973   2.0122  -0.6973   2.0122  ?   ?    10.327   4.6457  ?   ?       ?      ? 
1 1 1  -19   42    9 o   33.191   3.5634   11.489   2.3654   11.489   2.3654  ?   ?    33.191   3.5634  ?   ?       ?      ? 
1 1 1  -19   42   10 o   12.622   4.6413   1.4561   1.5391   1.4561   1.5391  ?   ?    12.622   4.6413  ?   ?       ?      ? 
1 1 1  -19   42   11 o   26.237   3.6355   7.2131   1.9077   7.2131   1.9077  ?   ?    26.237   3.6355  ?   ?       ?      ? 
1 1 1  -19   42   12 o   14.829   5.5095   2.1197   2.1780   2.1197   2.1780  ?   ?    14.829   5.5095  ?   ?       ?      ? 
1 1 1  -19   42   13 o   29.278   4.3754   9.2375   2.5620   9.2375   2.5620  ?   ?    29.278   4.3754  ?   ?       ?      ? 
1 1 1  -19   42   14 o   16.362   5.0731   3.0198   1.8309   3.0198   1.8309  ?   ?    16.362   5.0731  ?   ?       ?      ? 
1 1 1  -19   42   15 o   26.924   5.4731   8.4173   2.8447   8.4173   2.8447  ?   ?    26.924   5.4731  ?   ?       ?      ? 
1 1 1  -19   42   16 o   13.488   5.0162   1.7664   1.8063   1.7664   1.8063  ?   ?    13.488   5.0162  ?   ?       ?      ? 
1 1 1  -19   42   17 o   35.627   3.4965   13.428   2.4914   13.428   2.4914  ?   ?    35.627   3.4965  ?   ?       ?      ? 
1 1 1  -19   42   18 o   22.292   4.6950   5.6771   2.0275   5.6771   2.0275  ?   ?    22.292   4.6950  ?   ?       ?      ? 
1 1 1  -19   42   19 o   6.6858   3.3763  -6.5771   2.1565  -6.5771   2.1565  ?   ?    6.6858   3.3763  ?   ?       ?      ? 
1 1 1  -19   42   20 o   28.094   3.5374   8.4849   1.9876   8.4849   1.9876  ?   ?    28.094   3.5374  ?   ?       ?      ? 
1 1 1  -19   42   21 o   9.0717   4.2421  -1.3056   1.9046  -1.3056   1.9046  ?   ?    9.0717   4.2421  ?   ?       ?      ? 
1 1 1  -19   42   22 o   11.693   4.8668   0.9062   1.8831   0.9062   1.8831  ?   ?    11.693   4.8668  ?   ?       ?      ? 
1 1 1  -19   42   23 o   10.443   4.7152  -0.3963   2.0920  -0.3963   2.0920  ?   ?    10.443   4.7152  ?   ?       ?      ? 
1 1 1  -19   42   24 o   14.722   5.8463   2.4054   2.5651   2.4054   2.5651  ?   ?    14.722   5.8463  ?   ?       ?      ? 
1 1 1  -19   42   25 o   22.656   4.8916   6.2730   2.1535   6.2730   2.1535  ?   ?    22.656   4.8916  ?   ?       ?      ? 
1 1 1  -19   42   26 o   16.150   5.5205   3.4253   2.1443   3.4253   2.1443  ?   ?    16.150   5.5205  ?   ?       ?      ? 
1 1 1  -19   43    1 o   41.379   3.3612   18.566   1.9350   16.533   4.0919   20.389   3.6710   38.883   5.2619   43.875   4.1835 -4.992260 6.722302 
1 1 1  -19   43    2 f   19.176   5.2486   2.9155   2.1628  -0.4239   4.0243   6.7953   4.6756   14.833   6.6242   23.519   8.1431 -8.686660 10.49710 
1 1 1  -19   43    3 o   36.585   5.0520   15.590   2.5395   11.732   4.4790   20.641   5.8644   31.057   7.3217   42.112   6.9629 -11.05514 10.10394 
1 1 1  -19   43    4 o   33.971   4.3627   13.406   1.9985   15.805   3.7908   10.730   4.2271   38.189   4.9633   29.753   7.1762 8.435921 8.725348 
1 1 1  -19   43    5 o   14.793   4.6315  -0.2144   1.9286  -1.2626   3.7325   0.9062   3.9905   13.624   6.2029   15.963   6.8795 -2.338201 9.263042 
1 1 1  -19   43    6 o   16.916   5.0906   0.9288   2.2415   3.4007   4.2424  -1.8401   4.7524   18.924   7.5174   14.909   6.8662 4.015229 10.18115 
1 1 1  -19   43    7 o   47.320   2.3923   22.846   2.2641   22.846   2.2641  ?   ?    47.320   2.3923  ?   ?       ?      ? 
1 1 1  -19   43    8 o   12.068   5.2324   0.1137   2.3347   0.1137   2.3347  ?   ?    12.068   5.2324  ?   ?       ?      ? 
1 1 1  -19   43    9 o   15.767   5.7616   2.5129   2.3685   2.5129   2.3685  ?   ?    15.767   5.7616  ?   ?       ?      ? 
1 1 1  -19   43   10 o   34.433   2.6944   12.196   1.8555   12.196   1.8555  ?   ?    34.433   2.6944  ?   ?       ?      ? 
1 1 1  -19   43   11 o   20.969   5.4727   5.1179   2.3194   5.1179   2.3194  ?   ?    20.969   5.4727  ?   ?       ?      ? 
1 1 1  -19   43   12 o   34.829   3.3120   12.703   2.3071   12.703   2.3071  ?   ?    34.829   3.3120  ?   ?       ?      ? 
1 1 1  -19   43   13 o   17.424   5.5416   3.4990   2.1688   3.4990   2.1688  ?   ?    17.424   5.5416  ?   ?       ?      ? 
1 1 1  -19   43   14 o   11.401   5.0207  -0.0737   2.2180  -0.0737   2.2180  ?   ?    11.401   5.0207  ?   ?       ?      ? 
1 1 1  -19   43   15 o   26.132   3.9206   7.3298   2.0490   7.3298   2.0490  ?   ?    26.132   3.9206  ?   ?       ?      ? 
1 1 1  -19   43   16 o   23.203   5.0208   6.2147   2.2641   6.2147   2.2641  ?   ?    23.203   5.0208  ?   ?       ?      ? 
1 1 1  -19   43   17 o   21.946   5.3811   5.7508   2.3470   5.7508   2.3470  ?   ?    21.946   5.3811  ?   ?       ?      ? 
1 1 1  -19   43   18 o   7.8157   3.7248  -1.7019   1.5944  -1.7019   1.5944  ?   ?    7.8157   3.7248  ?   ?       ?      ? 
1 1 1  -19   43   19 o   31.296   4.5644   11.038   2.8570   11.038   2.8570  ?   ?    31.296   4.5644  ?   ?       ?      ? 
1 1 1  -19   43   20 o   15.085   5.9982   2.3716   2.7034   2.3716   2.7034  ?   ?    15.085   5.9982  ?   ?       ?      ? 
1 1 1  -19   43   21 o   11.277   4.8214   0.5622   1.9323   0.5622   1.9323  ?   ?    11.277   4.8214  ?   ?       ?      ? 
1 1 1  -19   43   22 o   30.333   4.0814   10.282   2.4760   10.282   2.4760  ?   ?    30.333   4.0814  ?   ?       ?      ? 
1 1 1  -19   43   23 o   20.462   5.9832   5.5910   2.6020   5.5910   2.6020  ?   ?    20.462   5.9832  ?   ?       ?      ? 
1 1 1  -19   43   24 o   14.393   5.1304   2.4637   1.8678   2.4637   1.8678  ?   ?    14.393   5.1304  ?   ?       ?      ? 
1 1 1  -19   43   25 o   18.077   6.8331   4.9275   3.3823   4.9275   3.3823  ?   ?    18.077   6.8331  ?   ?       ?      ? 
1 1 1  -19   44    1 o   27.488   5.6430   9.4987   2.2384   7.9565   3.7509   11.781   5.5511   25.386   7.1082   29.590   8.7662 -4.203571 11.28591 
1 1 1  -19   44    2 o   22.419   5.6936   6.1768   2.2942   5.7446   4.3069   6.6693   4.9091   21.783   7.7881   23.056   8.3076 -1.273773 11.38725 
1 1 1  -19   44    3 f   23.800   4.7527   6.2631   2.1804   12.021   3.8861  -1.0967   4.9674   31.991   6.2980   15.609   7.1196 16.38268 9.505454 
1 1 1  -19   44    4 o   51.163   4.5997   30.973   3.0789   40.388   6.1594   21.562   6.1563   60.633   5.0792   41.692   7.6702 18.94095 9.199485 
1 1 1  -19   44    5 o   14.860   4.5173   0.7733   1.7162   1.3056   3.2594   0.1812   3.6250   15.161   6.3618   14.560   6.4148 0.6006680 9.034508 
1 1 1  -19   44    6 f   30.212   3.3962   9.5447   2.0521   9.5447   2.0521  ?   ?    30.212   3.3962  ?   ?       ?      ? 
1 1 1  -19   44    7 o   14.113   5.7052   1.4469   2.4975   1.4469   2.4975  ?   ?    14.113   5.7052  ?   ?       ?      ? 
1 1 1  -19   44    8 o   11.212   4.7901   0.2888   1.9046   0.2888   1.9046  ?   ?    11.212   4.7901  ?   ?       ?      ? 
1 1 1  -19   44    9 o   14.869   5.2674   2.3132   1.9661   2.3132   1.9661  ?   ?    14.869   5.2674  ?   ?       ?      ? 
1 1 1  -19   44   10 o   24.718   3.9770   6.5341   1.9661   6.5341   1.9661  ?   ?    24.718   3.9770  ?   ?       ?      ? 
1 1 1  -19   44   11 o   10.065   4.6699  -1.4346   2.2518  -1.4346   2.2518  ?   ?    10.065   4.6699  ?   ?       ?      ? 
1 1 1  -19   44   12 o   21.690   4.3527   5.2715   1.8217   5.2715   1.8217  ?   ?    21.690   4.3527  ?   ?       ?      ? 
1 1 1  -19   44   13 o   10.618   4.7414  -0.4086   2.0613  -0.4086   2.0613  ?   ?    10.618   4.7414  ?   ?       ?      ? 
1 1 1  -19   44   14 o   36.400   4.0510   14.291   2.9491   14.291   2.9491  ?   ?    36.400   4.0510  ?   ?       ?      ? 
1 1 1  -19   44   15 o   22.549   4.9702   5.9105   2.1811   5.9105   2.1811  ?   ?    22.549   4.9702  ?   ?       ?      ? 
1 1 1  -19   44   16 f   27.062   5.2854   8.6630   2.7587   8.6630   2.7587  ?   ?    27.062   5.2854  ?   ?       ?      ? 
1 1 1  -19   44   17 o   21.184   4.8326   5.2685   2.0029   5.2685   2.0029  ?   ?    21.184   4.8326  ?   ?       ?      ? 
1 1 1  -19   44   18 f   9.2996   4.3538  -1.4008   2.0183  -1.4008   2.0183  ?   ?    9.2996   4.3538  ?   ?       ?      ? 
1 1 1  -19   44   19 o   17.733   5.0160   3.8339   1.8586   3.8339   1.8586  ?   ?    17.733   5.0160  ?   ?       ?      ? 
1 1 1  -19   44   20 o   12.311   5.2416   0.8387   2.2671   0.8387   2.2671  ?   ?    12.311   5.2416  ?   ?       ?      ? 
1 1 1  -19   44   21 o   24.779   6.1364   8.0732   3.0290   8.0732   3.0290  ?   ?    24.779   6.1364  ?   ?       ?      ? 
1 1 1  -19   44   22 o   14.082   5.4061   2.2088   2.1443   2.2088   2.1443  ?   ?    14.082   5.4061  ?   ?       ?      ? 
1 1 1  -19   44   23 o   15.163   5.7690   2.7863   2.4238   2.7863   2.4238  ?   ?    15.163   5.7690  ?   ?       ?      ? 
1 1 1  -19   45    1 o   22.483   5.8652   6.3203   2.4280   4.1564   4.2424   9.2160   5.6771   19.379   7.5688   25.586   8.9619 -6.207090 11.73040 
1 1 1  -19   45    2 o   24.393   4.8470   7.1954   2.0203   2.1750   3.9905   12.343   4.0919   16.913   7.0648   31.874   6.6378 -14.96091 9.693968 
1 1 1  -19   45    3 o   26.966   5.7531   9.8290   2.4496   11.274   4.3653   7.9810   5.5818   29.781   7.3615   24.152   8.8431 5.628550 11.50616 
1 1 1  -19   45    4 o   24.880   5.8272   8.3241   2.4043   8.8258   4.4421   7.7322   5.2408   25.846   7.8796   23.914   8.5869 1.932507 11.65433 
1 1 1  -19   45    5 o   33.809   4.0170   13.153   1.8745   13.501   3.6649   12.789   3.8369   34.698   5.2812   32.920   6.0542 1.777679 8.033952 
1 1 1  -19   45    6 o   12.357   4.9828   1.0445   1.8985   1.0445   1.8985  ?   ?    12.357   4.9828  ?   ?       ?      ? 
1 1 1  -19   45    7 o   10.037   4.7071  -1.8893   2.3962  -1.8893   2.3962  ?   ?    10.037   4.7071  ?   ?       ?      ? 
1 1 1  -19   45    8 o   15.611   5.6367   2.5989   2.2610   2.5989   2.2610  ?   ?    15.611   5.6367  ?   ?       ?      ? 
1 1 1  -19   45    9 o   32.865   3.2575   11.351   2.1412   11.351   2.1412  ?   ?    32.865   3.2575  ?   ?       ?      ? 
1 1 1  -19   45   10 o   31.955   3.6868   10.878   2.3562   10.878   2.3562  ?   ?    31.955   3.6868  ?   ?       ?      ? 
1 1 1  -19   45   11 o   18.582   6.0992   4.1073   2.6173   4.1073   2.6173  ?   ?    18.582   6.0992  ?   ?       ?      ? 
1 1 1  -19   45   12 o   39.205   2.6837   15.910   2.1043   15.910   2.1043  ?   ?    39.205   2.6837  ?   ?       ?      ? 
1 1 1  -19   45   13 o   17.370   6.1426   3.5451   2.6726   3.5451   2.6726  ?   ?    17.370   6.1426  ?   ?       ?      ? 
1 1 1  -19   45   14 o   23.949   4.5451   6.5526   2.0982   6.5526   2.0982  ?   ?    23.949   4.5451  ?   ?       ?      ? 
1 1 1  -19   45   15 o   18.366   6.4232   4.2332   2.9153   4.2332   2.9153  ?   ?    18.366   6.4232  ?   ?       ?      ? 
1 1 1  -19   45   16 o   12.638   5.2723   1.0353   2.2180   1.0353   2.2180  ?   ?    12.638   5.2723  ?   ?       ?      ? 
1 1 1  -19   45   17 o   21.524   6.0189   5.9720   2.6911   5.9720   2.6911  ?   ?    21.524   6.0189  ?   ?       ?      ? 
1 1 1  -19   45   18 o   8.3499   3.9114  -1.1981   1.6374  -1.1981   1.6374  ?   ?    8.3499   3.9114  ?   ?       ?      ? 
1 1 1  -19   45   19 o   35.577   4.2958   14.254   3.0566   14.254   3.0566  ?   ?    35.577   4.2958  ?   ?       ?      ? 
1 1 1  -19   45   20 o   13.344   5.1422   1.8708   1.9446   1.8708   1.9446  ?   ?    13.344   5.1422  ?   ?       ?      ? 
1 1 1  -19   45   21 o   19.522   5.0699   4.7462   1.9968   4.7462   1.9968  ?   ?    19.522   5.0699  ?   ?       ?      ? 
1 1 1  -19   45   22 o   25.263   5.4685   8.1469   2.6849   8.1469   2.6849  ?   ?    25.263   5.4685  ?   ?       ?      ? 
1 1 1  -19   46    1 o   36.903   5.0931   16.258   2.4077   11.717   3.8031   24.094   6.5618   31.014   6.3503   42.792   7.9644 -11.77836 10.18613 
1 1 1  -19   46    2 o   16.135   4.7966   1.4062   1.9703  -1.1612   4.3254   3.5543   3.6188   14.260   6.5605   18.009   6.9993 -3.748931 9.593287 
1 1 1  -19   46    3 o   23.049   5.6563   6.8903   2.4545   10.515   4.8230   3.1334   4.9981   27.602   8.1699   18.495   7.8249 9.107151 11.31261 
1 1 1  -19   46    4 o   15.079   5.0139  -2.3722   2.6816  -3.9659   4.8753  -0.4239   5.9597   13.421   6.4241   16.736   7.6999 -3.314264 10.02785 
1 1 1  -19   46    5 o   14.453   4.6344  -0.4436   2.0199   0.4209   4.5281  -1.1397   3.6465   15.706   7.0202   13.200   6.0520 2.506406 9.268755 
1 1 1  -19   46    6 o   19.644   5.2025   4.5128   2.0767   4.5128   2.0767  ?   ?    19.644   5.2025  ?   ?       ?      ? 
1 1 1  -19   46    7 o   19.432   6.0180   4.5435   2.5774   4.5435   2.5774  ?   ?    19.432   6.0180  ?   ?       ?      ? 
1 1 1  -19   46    8 o   13.358   5.3245   1.4223   2.1350   1.4223   2.1350  ?   ?    13.358   5.3245  ?   ?       ?      ? 
1 1 1  -19   46    9 o   7.5882   3.6556  -2.2118   1.6435  -2.2118   1.6435  ?   ?    7.5882   3.6556  ?   ?       ?      ? 
1 1 1  -19   46   10 o   20.875   5.8703   5.3176   2.5528   5.3176   2.5528  ?   ?    20.875   5.8703  ?   ?       ?      ? 
1 1 1  -19   46   11 o   20.146   5.7425   4.9674   2.4269   4.9674   2.4269  ?   ?    20.146   5.7425  ?   ?       ?      ? 
1 1 1  -19   46   12 o   16.220   5.9437   3.0044   2.5221   3.0044   2.5221  ?   ?    16.220   5.9437  ?   ?       ?      ? 
1 1 1  -19   46   13 o   19.136   5.7333   4.5281   2.3654   4.5281   2.3654  ?   ?    19.136   5.7333  ?   ?       ?      ? 
1 1 1  -19   46   14 o   22.419   5.0893   5.9935   2.2303   5.9935   2.2303  ?   ?    22.419   5.0893  ?   ?       ?      ? 
1 1 1  -19   46   15 o   21.053   6.3805   5.8491   2.9184   5.8491   2.9184  ?   ?    21.053   6.3805  ?   ?       ?      ? 
1 1 1  -19   46   16 o   15.366   6.2852   2.4760   3.0720   2.4760   3.0720  ?   ?    15.366   6.2852  ?   ?       ?      ? 
1 1 1  -19   46   17 o   17.289   5.9283   3.7663   2.4730   3.7663   2.4730  ?   ?    17.289   5.9283  ?   ?       ?      ? 
1 1 1  -19   46   18 o   16.366   6.1042   3.3055   2.6788   3.3055   2.6788  ?   ?    16.366   6.1042  ?   ?       ?      ? 
1 1 1  -19   46   19 o   14.402   5.7018   2.2641   2.4330   2.2641   2.4330  ?   ?    14.402   5.7018  ?   ?       ?      ? 
1 1 1  -19   46   20 o   12.265   5.5374   0.0860   2.8846   0.0860   2.8846  ?   ?    12.265   5.5374  ?   ?       ?      ? 
1 1 1  -19   46   21 o   26.206   5.6135   8.9088   2.8570   8.9088   2.8570  ?   ?    26.206   5.6135  ?   ?       ?      ? 
1 1 1  -19   47    1 o   18.543   5.5080   2.6093   2.6318   5.5542   4.6940  -1.1489   5.9904   20.806   7.9955   16.280   7.5780 4.526236 11.01608 
1 1 1  -19   47    2 o   17.205   5.0678   2.1622   2.0456   3.5727   3.0689  -0.6574   6.1348   17.693   6.5466   16.716   7.7377 0.9766769 10.13558 
1 1 1  -19   47    3 o   16.341   5.1801   0.6229   2.4008  -0.9370   4.1902   2.7156   5.6218   14.176   6.4946   18.505   8.0719 -4.329432 10.36030 
1 1 1  -19   47    4 o   13.906   4.6787  -3.5131   2.5437  -2.5313   5.0043  -4.5281   5.1732   14.294   6.7258   13.518   6.5058 0.7759590 9.357463 
1 1 1  -19   47    5 o   15.933   6.0467   2.6696   2.6573   2.6696   2.6573  ?   ?    15.933   6.0467  ?   ?       ?      ? 
1 1 1  -19   47    6 o   8.9767   4.0958  -0.7895   1.6466  -0.7895   1.6466  ?   ?    8.9767   4.0958  ?   ?       ?      ? 
1 1 1  -19   47    7 o   10.249   4.6088  -0.4731   1.9784  -0.4731   1.9784  ?   ?    10.249   4.6088  ?   ?       ?      ? 
1 1 1  -19   47    8 o   14.599   5.6415   2.1197   2.3439   2.1197   2.3439  ?   ?    14.599   5.6415  ?   ?       ?      ? 
1 1 1  -19   47    9 o   8.2635   3.8675  -1.2257   1.5882  -1.2257   1.5882  ?   ?    8.2635   3.8675  ?   ?       ?      ? 
1 1 1  -19   47   10 o   15.816   5.6989   2.8600   2.3101   2.8600   2.3101  ?   ?    15.816   5.6989  ?   ?       ?      ? 
1 1 1  -19   47   11 o   16.247   5.3273   3.1273   1.9968   3.1273   1.9968  ?   ?    16.247   5.3273  ?   ?       ?      ? 
1 1 1  -19   47   12 o   10.074   4.6350  -0.9769   2.1596  -0.9769   2.1596  ?   ?    10.074   4.6350  ?   ?       ?      ? 
1 1 1  -19   47   13 o   29.854   3.7096   9.7321   2.2149   9.7321   2.2149  ?   ?    29.854   3.7096  ?   ?       ?      ? 
1 1 1  -19   47   14 o   17.473   6.3273   3.9567   2.8508   3.9567   2.8508  ?   ?    17.473   6.3273  ?   ?       ?      ? 
1 1 1  -19   47   15 o   31.418   2.9969   10.485   1.8831   10.485   1.8831  ?   ?    31.418   2.9969  ?   ?       ?      ? 
1 1 1  -19   47   16 o   9.0580   4.3226  -2.0582   2.1658  -2.0582   2.1658  ?   ?    9.0580   4.3226  ?   ?       ?      ? 
1 1 1  -19   47   17 f   12.694   4.2567   1.8217   1.2749   1.8217   1.2749  ?   ?    12.694   4.2567  ?   ?       ?      ? 
1 1 1  -19   47   18 o   11.575   5.0164   0.5683   2.1443   0.5683   2.1443  ?   ?    11.575   5.0164  ?   ?       ?      ? 
1 1 1  -19   47   19 o   7.3958   3.6979  -5.5849   2.3378  -5.5849   2.3378  ?   ?    7.3958   3.6979  ?   ?       ?      ? 
1 1 1  -19   47   20 o   6.3247   3.1623  -4.1595   1.6957  -4.1595   1.6957  ?   ?    6.3247   3.1623  ?   ?       ?      ? 
1 1 1  -19   48    1 o   16.322   5.2893   0.4196   2.6897  -1.3394   4.7954   2.6665   6.1256   14.420   6.7383   18.225   8.1549 -3.804839 10.57864 
1 1 1  -19   48    2 o   15.793   4.9278   1.3857   2.0719   1.6466   3.3946   0.9769   5.3176   15.101   6.4214   16.485   7.4764 -1.383362 9.855547 
1 1 1  -19   48    3 o   31.979   4.9596   13.435   2.2595   18.159   4.7831   9.2068   4.2824   38.477   6.2155   25.481   7.7303 12.99637 9.919231 
1 1 1  -19   48    4 o   18.587   5.5243   3.2896   2.6486   6.1931   4.7831  -0.3133   5.9351   20.943   8.0660   16.231   7.5505 4.712042 11.04854 
1 1 1  -19   48    5 o   10.970   4.8048   0.0952   2.0091   0.0952   2.0091  ?   ?    10.970   4.8048  ?   ?       ?      ? 
1 1 1  -19   48    6 o   28.170   4.1876   8.7675   2.3593   8.7675   2.3593  ?   ?    28.170   4.1876  ?   ?       ?      ? 
1 1 1  -19   48    7 o   11.146   4.9702  -0.2028   2.2579  -0.2028   2.2579  ?   ?    11.146   4.9702  ?   ?       ?      ? 
1 1 1  -19   48    8 o   7.7145   3.6720  -1.6220   1.5452  -1.6220   1.5452  ?   ?    7.7145   3.6720  ?   ?       ?      ? 
1 1 1  -19   48    9 o   15.692   5.9702   2.7525   2.5958   2.7525   2.5958  ?   ?    15.692   5.9702  ?   ?       ?      ? 
1 1 1  -19   48   10 o   17.819   5.6698   3.9598   2.2702   3.9598   2.2702  ?   ?    17.819   5.6698  ?   ?       ?      ? 
1 1 1  -19   48   11 o   21.094   5.6826   5.6586   2.4515   5.6586   2.4515  ?   ?    21.094   5.6826  ?   ?       ?      ? 
1 1 1  -19   48   12 f   15.684   6.0426   2.8754   2.6849   2.8754   2.6849  ?   ?    15.684   6.0426  ?   ?       ?      ? 
1 1 1  -19   48   13 o   13.501   5.1900   1.8555   1.9784   1.8555   1.9784  ?   ?    13.501   5.1900  ?   ?       ?      ? 
1 1 1  -19   48   14 o   16.320   6.0896   3.2502   2.6665   3.2502   2.6665  ?   ?    16.320   6.0896  ?   ?       ?      ? 
1 1 1  -19   48   15 o   18.945   6.9001   5.1210   3.3946   5.1210   3.3946  ?   ?    18.945   6.9001  ?   ?       ?      ? 
1 1 1  -19   48   16 o   21.715   4.9956   5.7999   2.1258   5.7999   2.1258  ?   ?    21.715   4.9956  ?   ?       ?      ? 
1 1 1  -19   48   17 f   11.687   5.0876   0.5652   2.2241   0.5652   2.2241  ?   ?    11.687   5.0876  ?   ?       ?      ? 
1 1 1  -19   48   18 o   6.8514   3.2381  -1.1244   1.1827  -1.1244   1.1827  ?   ?    6.8514   3.2381  ?   ?       ?      ? 
1 1 1  -19   49    1 f   12.881   4.2572  -1.0085   1.6993   0.7004   4.5926  -2.0122   2.6972   15.357   6.9573   10.405   4.9082 4.951127 8.514366 
1 1 1  -19   49    2 o   14.218   4.7165  -1.4281   2.4130  -1.3701   4.7954  -1.4868   4.8568   14.216   6.6655   14.220   6.6747 -0.4150391E-02 9.432947 
1 1 1  -19   49    3 o   18.765   5.1821   4.4135   1.9495   2.5835   3.3792   6.9089   4.6080   15.993   6.5751   21.538   8.0114 -5.544788 10.36412 
1 1 1  -19   49    4 o   14.906   5.3784   2.5160   2.0582   2.5160   2.0582  ?   ?    14.906   5.3784  ?   ?       ?      ? 
1 1 1  -19   49    5 o   9.8286   4.6870  -2.2733   2.5344  -2.2733   2.5344  ?   ?    9.8286   4.6870  ?   ?       ?      ? 
1 1 1  -19   49    6 o   16.872   5.2227   3.4714   1.9415   3.4714   1.9415  ?   ?    16.872   5.2227  ?   ?       ?      ? 
1 1 1  -19   49    7 o   15.329   6.2570   2.4269   3.0382   2.4269   3.0382  ?   ?    15.329   6.2570  ?   ?       ?      ? 
1 1 1  -19   49    8 o   27.026   4.2967   8.2760   2.3224   8.2760   2.3224  ?   ?    27.026   4.2967  ?   ?       ?      ? 
1 1 1  -19   49    9 o   17.374   6.2465   3.8799   2.7740   3.8799   2.7740  ?   ?    17.374   6.2465  ?   ?       ?      ? 
1 1 1  -19   49   10 o   12.766   5.1760   1.3640   2.0644   1.3640   2.0644  ?   ?    12.766   5.1760  ?   ?       ?      ? 
1 1 1  -19   49   11 o   19.861   5.9442   5.0964   2.5436   5.0964   2.5436  ?   ?    19.861   5.9442  ?   ?       ?      ? 
1 1 1  -19   49   12 o   14.081   5.5466   2.0736   2.2917   2.0736   2.2917  ?   ?    14.081   5.5466  ?   ?       ?      ? 
1 1 1  -19   49   13 o   7.6536   3.8145  -5.1210   2.3501  -5.1210   2.3501  ?   ?    7.6536   3.8145  ?   ?       ?      ? 
1 1 1  -19   49   14 o   7.7112   3.7177  -2.0920   1.7080  -2.0920   1.7080  ?   ?    7.7112   3.7177  ?   ?       ?      ? 
1 1 1  -19   49   15 o   22.210   6.8669   7.1915   3.3577   7.1915   3.3577  ?   ?    22.210   6.8669  ?   ?       ?      ? 
1 1 1  -19   49   16 o   16.559   5.8302   3.6280   2.4054   3.6280   2.4054  ?   ?    16.559   5.8302  ?   ?       ?      ? 
1 1 1  -19   50    1 o   17.342   5.3102   3.0823   2.4068   5.3453   5.1456   1.0936   4.5220   19.324   8.0440   15.361   6.9343 3.962813 10.62031 
1 1 1  -19   50    2 o   19.190   5.7961   5.0103   2.6759   2.7802   4.5619   8.1746   6.4727   16.767   7.2925   21.613   9.0111 -4.846069 11.59224 
1 1 1  -19   50    3 o   27.534   6.0136   12.656   2.7060   13.185   4.1718   11.680   7.7015   31.235   6.8643   23.833   9.8761 7.402267 12.02725 
1 1 1  -19   50    4 o   19.623   5.5067   4.8323   2.2487   4.8323   2.2487  ?   ?    19.623   5.5067  ?   ?       ?      ? 
1 1 1  -19   50    5 o   17.150   6.5058   3.6710   3.0751   3.6710   3.0751  ?   ?    17.150   6.5058  ?   ?       ?      ? 
1 1 1  -19   50    6 f   11.236   4.9842   0.0061   2.2395   0.0061   2.2395  ?   ?    11.236   4.9842  ?   ?       ?      ? 
1 1 1  -19   50    7 o   21.263   6.2907   5.9904   2.8600   5.9904   2.8600  ?   ?    21.263   6.2907  ?   ?       ?      ? 
1 1 1  -19   50    8 o   15.613   4.9421   2.9307   1.7265   2.9307   1.7265  ?   ?    15.613   4.9421  ?   ?       ?      ? 
1 1 1  -19   50    9 o   21.261   5.5689   5.7723   2.3962   5.7723   2.3962  ?   ?    21.261   5.5689  ?   ?       ?      ? 
1 1 1  -19   50   10 o   12.349   5.1256   1.1796   2.0797   1.1796   2.0797  ?   ?    12.349   5.1256  ?   ?       ?      ? 
1 1 1  -19   50   11 o   8.7348   4.2599  -3.3454   2.4238  -3.3454   2.4238  ?   ?    8.7348   4.2599  ?   ?       ?      ? 
1 1 1  -19   50   12 o   8.4597   3.9724  -1.2933   1.7265  -1.2933   1.7265  ?   ?    8.4597   3.9724  ?   ?       ?      ? 
1 1 1  -19   50   13 o   10.839   4.9847  -0.6820   2.4945  -0.6820   2.4945  ?   ?    10.839   4.9847  ?   ?       ?      ? 
1 1 1  -19   50   14 o   7.4183   3.5839  -2.0337   1.6097  -2.0337   1.6097  ?   ?    7.4183   3.5839  ?   ?       ?      ? 
1 1 1  -19   51    1 o   16.859   5.3648   1.9687   2.6621  -2.2426   4.7063   7.4527   6.1286   13.218   6.3232   20.499   8.6684 -7.281128 10.72958 
1 1 1  -19   51    2 o   23.987   6.5648   10.792   3.1232   5.7047   5.2961   18.103   7.6124   19.174   8.0807   28.799   10.348 -9.624952 13.12950 
1 1 1  -19   51    3 o   14.222   6.2471   1.3210   3.4161   1.3210   3.4161  ?   ?    14.222   6.2471  ?   ?       ?      ? 
1 1 1  -19   51    4 o   12.617   5.6109   0.4332   2.8600   0.4332   2.8600  ?   ?    12.617   5.6109  ?   ?       ?      ? 
1 1 1  -19   51    5 o   12.961   5.6251   0.9677   2.7034   0.9677   2.7034  ?   ?    12.961   5.6251  ?   ?       ?      ? 
1 1 1  -19   51    6 o   11.746   4.9752   0.8417   2.0244   0.8417   2.0244  ?   ?    11.746   4.9752  ?   ?       ?      ? 
1 1 1  -19   51    7 o   20.988   5.9990   5.8921   2.6450   5.8921   2.6450  ?   ?    20.988   5.9990  ?   ?       ?      ? 
1 1 1  -19   51    8 o   8.0291   3.6845  -0.6666   1.3548  -0.6666   1.3548  ?   ?    8.0291   3.6845  ?   ?       ?      ? 
1 1 1  -19   51    9 o   16.043   6.1542   3.2410   2.7771   3.2410   2.7771  ?   ?    16.043   6.1542  ?   ?       ?      ? 
1 1 1  -19   51   10 o   8.6981   4.1644  -2.0244   2.0521  -2.0244   2.0521  ?   ?    8.6981   4.1644  ?   ?       ?      ? 
1 1 1  -19   51   11 f   15.881   6.6202   3.0628   3.4929   3.0628   3.4929  ?   ?    15.881   6.6202  ?   ?       ?      ? 
1 1 1  -19   51   12 o   22.228   4.7298   6.0733   2.0398   6.0733   2.0398  ?   ?    22.228   4.7298  ?   ?       ?      ? 
1 1 1  -19   52    1 o   12.488   4.4352  -8.2769   3.0032 -10.1284   5.0688  -5.5849   7.3697   10.655   5.3614   14.320   7.0668 -3.665059 8.870448 
1 1 1  -19   52    2 o   16.521   5.1333   2.9789   2.3286   4.0397   4.6479   1.9139   4.6664   17.401   7.4600   15.641   7.0534 1.759889 10.26655 
1 1 1  -19   52    3 o   16.144   5.6486   3.3270   2.2548   3.3270   2.2548  ?   ?    16.144   5.6486  ?   ?       ?      ? 
1 1 1  -19   52    4 o   9.1726   4.3255  -1.5606   2.0920  -1.5606   2.0920  ?   ?    9.1726   4.3255  ?   ?       ?      ? 
1 1 1  -19   52    5 o   17.401   5.3465   3.8830   2.0398   3.8830   2.0398  ?   ?    17.401   5.3465  ?   ?       ?      ? 
1 1 1  -19   52    6 o   10.421   4.6513  -0.0461   1.9814  -0.0461   1.9814  ?   ?    10.421   4.6513  ?   ?       ?      ? 
1 1 1  -19   52    7 o   12.360   5.4165   0.7526   2.5559   0.7526   2.5559  ?   ?    12.360   5.4165  ?   ?       ?      ? 
1 1 1  -19   52    8 o   10.574   4.4740   0.6328   1.6343   0.6328   1.6343  ?   ?    10.574   4.4740  ?   ?       ?      ? 
1 1 1  -18    0    1 o   28.933   2.1142   8.5064   1.2104   8.5064   1.2104   8.5064   1.2104   28.933   2.1142   28.933   2.1142 0.000000 0.000000 
1 1 1  -18    0    2 o  253.085   3.6091  641.279   18.260  641.279   18.260  641.279   18.260  253.085   3.6091  253.085   3.6091 0.000000 0.000000 
1 1 1  -18    0    3 o  349.560   4.4585  1223.61   31.159  1223.61   31.159  1223.61   31.159  349.560   4.4585  349.560   4.4585 0.000000 0.000000 
1 1 1  -18    0    4 o  103.667   2.1148  107.624   4.3807  107.624   4.3807  107.624   4.3807  103.667   2.1148  103.667   2.1148 0.000000 0.000000 
1 1 1  -18    0    5 o  151.273   2.4475  229.082   7.4004  229.082   7.4004  229.082   7.4004  151.273   2.4475  151.273   2.4475 0.000000 0.000000 
1 1 1  -18    0    6 o   35.334   2.0266   12.611   1.4223   12.611   1.4223   12.611   1.4223   35.334   2.0266   35.334   2.0266 0.000000 0.000000 
1 1 1  -18    0    7 o   60.261   1.7313   36.409   2.0828   36.409   2.0828   36.409   2.0828   60.261   1.7313   60.261   1.7313 0.000000 0.000000 
1 1 1  -18    0    8 o  151.784   2.5751  230.667   7.8121  230.667   7.8121  230.667   7.8121  151.784   2.5751  151.784   2.5751 0.000000 0.000000 
1 1 1  -18    0    9 o   93.545   1.8357   87.626   3.4314   87.626   3.4314   87.626   3.4314   93.545   1.8357   93.545   1.8357 0.000000 0.000000 
1 1 1  -18    0   10 f  107.946   1.9836  116.668   4.2793  116.668   4.2793  116.668   4.2793  107.946   1.9836  107.946   1.9836 0.000000 0.000000 
1 1 1  -18    0   11 f   21.758   2.7766   4.9643   1.1766   4.9643   1.1766   4.9643   1.1766   21.758   2.7766   21.758   2.7766 0.000000 0.000000 
1 1 1  -18    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    0   13 o  274.662   3.7865  755.616   20.791  755.616   20.791  755.616   20.791  274.662   3.7865  274.662   3.7865 0.000000 0.000000 
1 1 1  -18    0   14 o   65.135   1.7644   42.529   2.2948   42.529   2.2948   42.529   2.2948   65.135   1.7644   65.135   1.7644 0.000000 0.000000 
1 1 1  -18    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    0   17 o  159.007   2.4936  253.157   7.9258  253.157   7.9258  253.157   7.9258  159.007   2.4936  159.007   2.4936 0.000000 0.000000 
1 1 1  -18    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    0   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    0   20 o  145.205   2.2395  211.126   6.5003  211.126   6.5003  211.126   6.5003  145.205   2.2395  145.205   2.2395 0.000000 0.000000 
1 1 1  -18    0   21 o   32.793   2.7202   10.985   1.7603   10.985   1.7603   10.985   1.7603   32.793   2.7202   32.793   2.7202 0.000000 0.000000 
1 1 1  -18    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    0   23 o  142.582   2.6629  203.864   7.5878  203.864   7.5878  203.864   7.5878  142.582   2.6629  142.582   2.6629 0.000000 0.000000 
1 1 1  -18    0   24 o  209.952   3.1606  442.392   13.265  442.392   13.265  442.392   13.265  209.952   3.1606  209.952   3.1606 0.000000 0.000000 
1 1 1  -18    0   25 f  109.099   2.0459  119.329   4.4605  119.329   4.4605  119.329   4.4605  109.099   2.0459  109.099   2.0459 0.000000 0.000000 
1 1 1  -18    0   26 o   46.388   1.8073   21.645   1.6712   21.645   1.6712   21.645   1.6712   46.388   1.8073   46.388   1.8073 0.000000 0.000000 
1 1 1  -18    0   27 o   20.351   4.4625   4.7217   1.5882   4.7217   1.5882   4.7217   1.5882   20.351   4.4625   20.351   4.4625 0.000000 0.000000 
1 1 1  -18    0   28 o   39.073   1.9803   15.418   1.5391   15.418   1.5391   15.418   1.5391   39.073   1.9803   39.073   1.9803 0.000000 0.000000 
1 1 1  -18    0   29 o   81.988   1.8982   67.479   3.1089   67.479   3.1089   67.479   3.1089   81.988   1.8982   81.988   1.8982 0.000000 0.000000 
1 1 1  -18    0   30 f   22.920   3.4188   5.5235   1.4991   5.5235   1.4991   5.5235   1.4991   22.920   3.4188   22.920   3.4188 0.000000 0.000000 
1 1 1  -18    0   31 o   6.5777   4.4280  -0.5161   1.6097  -0.5161   1.6097  -0.5161   1.6097   6.5777   4.4280   6.5777   4.4280 0.000000 0.000000 
1 1 1  -18    0   32 o   46.443   2.3208   21.857   2.1443   21.857   2.1443   21.857   2.1443   46.443   2.3208   46.443   2.3208 0.000000 0.000000 
1 1 1  -18    0   33 o   14.586   5.9246   3.0628   1.6865   3.0628   1.6865   3.0628   1.6865   14.586   5.9246   14.586   5.9246 0.000000 0.000000 
1 1 1  -18    0   34 f   68.745   1.9563   47.641   2.6849   47.641   2.6849   47.641   2.6849   68.745   1.9563   68.745   1.9563 0.000000 0.000000 
1 1 1  -18    0   35 o   92.453   2.0241   86.197   3.7386   86.197   3.7386   86.197   3.7386   92.453   2.0241   92.453   2.0241 0.000000 0.000000 
1 1 1  -18    0   36 o   15.748   4.5786   3.1119   1.2503   3.1119   1.2503   3.1119   1.2503   15.748   4.5786   15.748   4.5786 0.000000 0.000000 
1 1 1  -18    0   37 o   38.287   2.2958   14.997   1.7449   14.997   1.7449   14.997   1.7449   38.287   2.2958   38.287   2.2958 0.000000 0.000000 
1 1 1  -18    0   38 o   9.5736   5.4325   1.3824   1.5882   1.3824   1.5882   1.3824   1.5882   9.5736   5.4325   9.5736   5.4325 0.000000 0.000000 
1 1 1  -18    0   39 o   13.671   6.1877   2.9645   1.8094   2.9645   1.8094   2.9645   1.8094   13.671   6.1877   13.671   6.1877 0.000000 0.000000 
1 1 1  -18    0   40 o   50.263   2.2744   25.879   2.2764   25.879   2.2764   25.879   2.2764   50.263   2.2744   50.263   2.2744 0.000000 0.000000 
1 1 1  -18    0   41 o   7.8018   4.8459   0.6789   1.4746   0.6789   1.4746   0.6789   1.4746   7.8018   4.8459   7.8018   4.8459 0.000000 0.000000 
1 1 1  -18    0   42 o   19.727   4.6380   4.7585   1.5882   4.7585   1.5882   4.7585   1.5882   19.727   4.6380   19.727   4.6380 0.000000 0.000000 
1 1 1  -18    1    1 o  192.859   2.1118  371.363   5.7456  410.576   12.079  335.791   10.958  202.546   2.9818  183.172   2.9911 19.37340 4.223514 
1 1 1  -18    1    2 o  393.013   3.5347  1545.61   19.589  1494.53   37.180  1602.50   41.401  386.192   4.8137  399.834   5.1773 -13.64221 7.069405 
1 1 1  -18    1    3 o  236.844   2.3962  561.459   8.0227  565.844   16.358  557.239   15.744  237.748   3.4403  235.941   3.3364 1.807114 4.792424 
1 1 1  -18    1    4 o  391.880   3.5704  1537.87   19.770  1608.62   40.870  1471.58   38.292  400.592   5.1012  383.168   4.9968 17.42392 7.140756 
1 1 1  -18    1    5 o   52.912   1.2267   27.998   0.9169   28.269   1.8924   27.743   1.7787   53.160   1.7799   52.665   1.6887 0.4954414 2.453489 
1 1 1  -18    1    6 o  108.279   1.3878  117.259   2.1213  128.434   4.3561  106.650   4.1349  113.307   1.9222  103.251   2.0024 10.05678 2.775699 
1 1 1  -18    1    7 o   86.048   1.4210   74.149   1.7222   75.550   3.2963   72.616   3.6065   86.902   1.8965   85.194   2.1166 1.708061 2.842004 
1 1 1  -18    1    8 o  266.449   2.5376  710.696   9.5559  698.087   18.629  723.978   19.621  264.030   3.5277  268.868   3.6488 -4.838593 5.075296 
1 1 1  -18    1    9 o  244.030   2.4235  595.259   8.3497  561.789   15.981  631.882   17.486  236.864   3.3733  251.196   3.4805 -14.33173 4.847003 
1 1 1  -18    1   10 o  165.238   1.8292  272.139   4.2264  286.037   9.3942  260.773   7.6831  169.046   2.7786  161.429   2.3797 7.617752 3.658346 
1 1 1  -18    1   11 o  242.212   2.4246  588.141   8.2437  579.207   17.639  595.980   15.477  240.457   3.6679  243.967   3.1719 -3.510605 4.849158 
1 1 1  -18    1   12 o  111.387   1.5117  123.993   2.3510  125.835   5.2040  122.474   4.2885  112.134   2.3204  110.639   1.9381 1.495087 3.023306 
1 1 1  -18    1   13 o  261.618   2.5369  674.481   9.2096  792.775   21.590  586.484   16.060  281.258   3.8381  241.978   3.3186 39.27951 5.073853 
1 1 1  -18    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    1   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    1   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    1   17 f  123.562   1.5211  151.171   2.6213  136.234   4.6664  170.318   5.9812  116.678   1.9997  130.445   2.2926 -13.76714 3.042162 
1 1 1  -18    1   18 o   95.094   1.4090   90.319   1.8915   97.090   3.9629   84.136   3.6188   98.496   2.0117   91.692   1.9734 6.804924 2.817985 
1 1 1  -18    1   19 o  128.332   1.5921  164.010   2.8742  180.544   6.2423  149.901   5.3268  134.291   2.3242  122.373   2.1765 11.91737 3.184151 
1 1 1  -18    1   20 o  106.121   1.4837  113.049   2.2170  119.894   4.3131  105.809   4.5619  109.443   1.9705  102.800   2.2188 6.642822 2.967484 
1 1 1  -18    1   21 o   91.881   1.4369   84.540   1.8653   85.168   3.6495   83.884   3.8154   92.233   1.9784   91.529   2.0843 0.7037659 2.873731 
1 1 1  -18    1   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    1   23 o   65.420   1.4793   42.943   1.3591   35.789   2.6235   50.633   2.8201   59.753   2.1953   71.088   1.9835 -11.33494 2.958661 
1 1 1  -18    1   24 o   57.426   1.9098   0.0000   0.0000  ?   ?    33.049   2.1934  ?   ?    57.426   1.9098      ?      ? 
1 1 1  -18    1   25 o   69.806   1.4677   49.272   1.3930   51.422   2.4361   46.399   3.2532   71.635   1.7004   67.978   2.3929 3.657356 2.935485 
1 1 1  -18    1   26 o   29.192   1.5545   8.5557   0.6411   9.1546   1.3056   7.9780   1.2595   30.197   2.1618   28.186   2.2343 2.011000 3.108924 
1 1 1  -18    1   27 o   53.351   1.2588   28.595   0.9477   26.616   1.9046   30.554   1.8862   51.505   1.8490   55.197   1.7086 -3.692516 2.517551 
1 1 1  -18    1   28 o   97.160   2.0109   0.0000   0.0000  ?   ?    94.836   3.9076  ?   ?    97.160   2.0109      ?      ? 
1 1 1  -18    1   29 o   16.898   2.9417   3.0155   0.7218   4.2762   1.4961   1.8401   1.3947   20.174   3.8460   13.621   4.4523 6.552728 5.883412 
1 1 1  -18    1   30 o  129.445   1.5768  168.808   2.8861  165.501   5.7754  172.112   5.7692  128.168   2.2530  130.723   2.2067 -2.554596 3.153656 
1 1 1  -18    1   31 o   51.137   1.2882   26.364   0.9106   26.785   1.6312   25.832   2.0613   51.637   1.5795   50.636   2.0354 1.001560 2.576398 
1 1 1  -18    1   32 o   52.978   1.4953   28.410   1.1158   26.745   2.2948   29.986   2.1719   51.434   2.2308   54.521   1.9918 -3.087326 2.990597 
1 1 1  -18    1   33 o   31.774   2.4215   12.140   0.8249   5.6340   1.9876   16.755   1.4100   22.777   4.5238   40.770   1.7293 -17.99270 4.843036 
1 1 1  -18    1   34 o   51.405   1.2975   26.480   0.9364   31.141   2.0552   22.579   1.7203   55.523   1.8507   47.286   1.8190 8.236660 2.595015 
1 1 1  -18    1   35 o   37.827   1.4499   14.497   0.7741   14.011   1.4807   15.028   1.6220   37.180   1.9913   38.474   2.1079 -1.294403 2.899723 
1 1 1  -18    1   36 o   31.657   1.8866   10.200   0.8147   14.908   1.8647   6.5464   1.4469   38.149   2.4440   25.165   2.8748 12.98413 3.773277 
1 1 1  -18    1   37 o   40.702   1.4437   16.918   0.8244   16.561   1.7633   17.231   1.5483   40.238   2.1911   41.165   1.8806 -0.9268036 2.887487 
1 1 1  -18    1   38 o   44.558   1.4781   20.293   0.9288   20.051   1.7756   20.558   1.9476   44.320   2.0032   44.796   2.1739 -0.4757156 2.956117 
1 1 1  -18    1   39 o   16.417   3.7979   3.2092   1.0167   3.0382   2.0582   3.3761   2.0091   16.051   5.4087   16.784   5.3331 -0.7325287 7.595789 
1 1 1  -18    1   40 o   16.624   3.6881   3.3876   0.9634   3.4990   1.9692   3.2809   1.8862   16.853   5.2684   16.394   5.1625 0.4589825 7.376114 
1 1 1  -18    1   41 o   14.038   3.6171   2.2055   0.9642   2.9399   1.8309   1.3885   2.0367   15.478   5.1012   12.597   5.1293 2.881343 7.234113 
1 1 1  -18    1   42 o   16.357   3.1639   3.1760   0.8304   5.3084   1.7787   1.3087   1.5575   21.064   4.3686   11.650   4.5778 9.414048 6.327812 
1 1 1  -18    2    1 o  275.058   2.5990  757.106   10.105  782.733   20.708  732.684   19.735  279.599   3.7032  270.517   3.6476 9.081543 5.197937 
1 1 1  -18    2    2 o  238.062   3.4958  567.361   16.644  567.361   16.644  ?   ?   238.062   3.4958  ?   ?       ?      ? 
1 1 1  -18    2    3 o  235.062   2.4198  553.274   8.0343  548.041   16.484  558.250   15.673  233.970   3.5227  236.154   3.3185 -2.184097 4.839621 
1 1 1  -18    2    4 o  308.407   3.9779  952.568   24.536  952.568   24.536  ?   ?   308.407   3.9779  ?   ?       ?      ? 
1 1 1  -18    2    5 o  210.962   2.3032  445.553   6.8676  443.501   13.981  447.535   13.498  210.480   3.3211  211.444   3.1919 -0.9637451 4.606347 
1 1 1  -18    2    6 o  190.064   2.0200  361.492   5.4288  354.969   10.715  368.191   11.004  188.327   2.8448  191.801   2.8686 -3.473999 4.040003 
1 1 1  -18    2    7 o  292.614   2.8664  855.613   11.830  911.628   25.061  805.530   22.407  301.650   4.1540  283.579   3.9508 18.07092 5.732779 
1 1 1  -18    2    8 o  249.486   2.4309  622.622   8.5680  649.337   17.759  597.719   16.555  254.647   3.4870  244.325   3.3879 10.32176 4.861812 
1 1 1  -18    2    9 o  125.458   2.4058  157.504   6.0365  157.504   6.0365  ?   ?   125.458   2.4058  ?   ?       ?      ? 
1 1 1  -18    2   10 o  354.162   3.4076  1258.71   17.028  1235.90   35.208  1280.08   32.978  351.011   5.0153  357.314   4.6147 -6.303070 6.815291 
1 1 1  -18    2   11 o   79.531   1.2592   61.139   1.3712   80.809   3.4068   47.889   2.2948   89.873   1.8954   69.190   1.6583 20.68295 2.518430 
1 1 1  -18    2   12 o  243.712   2.5514  592.293   8.7287  634.171   19.129  557.147   16.054  251.575   3.8019  235.850   3.4035 15.72504 5.102782 
1 1 1  -18    2   13 o  132.110   1.5940  174.643   2.9689  175.058   6.2239  174.265   5.6771  132.255   2.3530  131.964   2.1510 0.2908783 3.187977 
1 1 1  -18    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    2   15 o  313.594   5.7684   0.0000   0.0000  ?   ?   988.025   36.179  ?   ?   313.594   5.7684      ?      ? 
1 1 1  -18    2   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    2   17 f  124.544   2.2767  155.256   5.6709  155.256   5.6709  ?   ?   124.544   2.2767  ?   ?       ?      ? 
1 1 1  -18    2   18 o  196.320   2.0530  383.738   5.6639  423.969   12.396  349.888   10.429  205.726   3.0126  186.914   2.7899 18.81271 4.106027 
1 1 1  -18    2   19 o  130.174   1.6107  168.952   2.9531  183.893   6.3498  155.962   5.5204  135.529   2.3426  124.820   2.2113 10.70815 3.221463 
1 1 1  -18    2   20 o   62.882   1.3695   39.546   1.2169   41.251   2.5098   37.942   2.3624   64.196   1.9548   61.569   1.9185 2.627136 2.738956 
1 1 1  -18    2   21 o   66.776   1.5669   44.398   1.4720   38.962   2.7341   50.737   3.1887   62.375   2.1916   71.177   2.2400 -8.801739 3.133842 
1 1 1  -18    2   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    2   23 o   97.716   1.4659   95.590   2.0155   97.345   4.3039   94.043   3.7908   98.547   2.1837   96.884   1.9564 1.663445 2.931859 
1 1 1  -18    2   24 o  100.947   2.8119   0.0000   0.0000  ?   ?   102.383   5.6771  ?   ?   100.947   2.8119      ?      ? 
1 1 1  -18    2   25 o   96.618   1.5399   96.076   1.9255  104.408   3.2010   83.497   4.8323  102.090   1.5677   91.147   2.6508 10.94348 3.079715 
1 1 1  -18    2   26 o   84.077   1.3459   70.620   1.5946   63.652   2.9952   78.554   3.4099   79.663   1.8799   88.492   1.9267 -8.828773 2.691883 
1 1 1  -18    2   27 o   53.546   1.3624   28.511   1.0164   31.473   2.3194   26.201   1.8094   55.983   2.0715   51.109   1.7702 4.874371 2.724791 
1 1 1  -18    2   28 o   39.216   1.5456   15.396   0.8478   14.706   1.5421   16.239   1.8831   38.260   2.0154   40.172   2.3439 -1.912071 3.091183 
1 1 1  -18    2   29 o   44.182   1.3253   19.643   0.8246   17.231   1.6220   22.137   1.6773   41.409   1.9585   46.955   1.7861 -5.545452 2.650640 
1 1 1  -18    2   30 o   11.666   2.9139   0.6716   0.7234   2.3439   1.3824  -1.1643   1.5176   14.946   4.3582   8.3858   3.8689 6.560352 5.827720 
1 1 1  -18    2   31 o   35.236   1.7545   12.706   0.8586   14.521   1.6466   10.727   1.7940   37.944   2.1697   32.528   2.7577 5.416355 3.508938 
1 1 1  -18    2   32 o   39.966   1.5703   16.240   0.8643   21.888   1.8463   11.268   1.6251   46.582   1.9817   33.349   2.4365 13.23301 3.140639 
1 1 1  -18    2   33 o   32.348   1.8394   10.399   0.8147   12.518   2.0029   8.9457   1.3732   34.999   2.8615   29.697   2.3120 5.301704 3.678766 
1 1 1  -18    2   34 o   20.387   2.5455   4.3874   0.7115   4.2731   1.5176   4.4882   1.3394   19.906   3.9522   20.868   3.2092 -0.9617786 5.091053 
1 1 1  -18    2   35 o   56.620   1.4201   32.469   1.1290   32.019   2.1043   32.990   2.4361   56.248   1.8706   56.991   2.1372 -0.7429199 2.840214 
1 1 1  -18    2   36 o   24.478   2.2084   6.5159   0.6878   9.6184   1.4316   3.6465   1.3240   30.673   2.3336   18.283   3.7500 12.39049 4.416816 
1 1 1  -18    2   37 o   48.512   1.4745   24.015   1.0106   23.694   1.9630   24.355   2.0828   48.202   2.0362   48.823   2.1330 -0.6210709 2.948912 
1 1 1  -18    2   38 o   17.501   3.0506   3.5391   0.7680   4.4360   1.4254   2.4914   1.6650   20.104   3.6823   14.898   4.8647 5.205834 6.101190 
1 1 1  -18    2   39 o   30.057   1.9896   9.3028   0.8306   7.8305   1.4500   11.277   1.9446   27.404   2.6456   32.711   2.9724 -5.307352 3.979215 
1 1 1  -18    2   40 o   24.098   2.4496   6.2970   0.8345   6.1901   1.6374   6.4082   1.7019   23.911   3.4239   24.285   3.5040 -0.3737431 4.899108 
1 1 1  -18    2   41 o   22.029   2.8251   5.5855   0.8372   6.1194   1.5360   4.9459   1.8401   23.778   3.2298   20.279   4.6360 3.498980 5.650136 
1 1 1  -18    2   42 o   10.805   2.9783   0.8237   0.7081   1.9937   1.4653  -0.2703   1.3701   13.072   4.5555   8.5379   3.8376 4.534195 5.956500 
1 1 1  -18    3    1 o  378.280   3.3444  1433.34   17.877  1408.41   34.772  1459.73   36.793  374.910   4.6374  381.649   4.8203 -6.738617 6.688837 
1 1 1  -18    3    2 o  256.775   2.4736  659.207   8.9609  681.774   18.847  638.751   17.083  260.950   3.6112  252.601   3.3815 8.348923 4.947230 
1 1 1  -18    3    3 o  215.471   2.0825  463.687   6.3327  436.875   12.067  493.298   13.326  208.934   2.8877  222.009   3.0013 -13.07556 4.164936 
1 1 1  -18    3    4 o  185.637   2.9398  344.899   10.915  344.899   10.915  ?   ?   185.637   2.9398  ?   ?       ?      ? 
1 1 1  -18    3    5 o  243.293   2.4100  591.766   8.2806  562.959   15.913  623.019   17.265  237.133   3.3553  249.453   3.4605 -12.32007 4.820048 
1 1 1  -18    3    6 o  188.711   1.9693  356.391   5.2551  365.433   10.598  347.498   10.423  191.086   2.7732  186.336   2.7969 4.749237 3.938695 
1 1 1  -18    3    7 o  351.594   3.2925  1238.39   16.321  1255.08   34.326  1223.26   31.116  353.815   4.8509  349.372   4.4532 4.442810 6.584985 
1 1 1  -18    3    8 o  245.192   2.4954  598.670   8.5147  634.346   19.329  570.581   15.219  251.652   3.8404  238.731   3.1874 12.92119 4.990835 
1 1 1  -18    3    9 o  242.673   3.6990  589.848   17.953  589.848   17.953  ?   ?   242.673   3.6990  ?   ?       ?      ? 
1 1 1  -18    3   10 o   91.562   1.9165   86.054   2.2671   75.006   5.7170   93.315   3.7571   86.547   3.3028   96.577   1.9451 -10.02970 3.833016 
1 1 1  -18    3   11 o  101.363   1.3267  102.759   1.8988   94.187   3.7048  111.772   3.8953   97.027   1.9092  105.698   1.8426 -8.671509 2.653357 
1 1 1  -18    3   12 o   89.541   1.3838   79.888   1.7430   85.918   3.7755   74.717   3.2379   92.665   2.0372   86.418   1.8734 6.246979 2.767611 
1 1 1  -18    3   13 o  180.103   1.9300  319.467   4.8265  375.979   11.287  277.245   8.4326  193.779   2.9122  166.427   2.5334 27.35225 3.859951 
1 1 1  -18    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    3   15 o   70.524   2.9512   0.0000   0.0000  ?   ?    49.797   4.1626  ?   ?    70.524   2.9512      ?      ? 
1 1 1  -18    3   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    3   17 o   44.738   2.0016   20.029   1.7910   20.029   1.7910  ?   ?    44.738   2.0016  ?   ?       ?      ? 
1 1 1  -18    3   18 o   33.246   1.6787   11.069   0.7887   11.612   1.5852   10.531   1.5698   34.059   2.3271   32.433   2.4201 1.625931 3.357374 
1 1 1  -18    3   19 o  204.843   2.2068  419.380   6.3600  439.136   13.689  402.235   11.879  209.316   3.2699  200.370   2.9644 8.946640 4.413584 
1 1 1  -18    3   20 o  250.480   2.4678  628.219   8.7276  671.803   18.257  588.303   16.721  258.780   3.5275  242.180   3.4522 16.59935 4.935644 
1 1 1  -18    3   21 o   45.334   1.5474   20.685   0.9828   17.099   1.9354   24.386   1.9968   41.316   2.3421   49.351   2.0231 -8.034801 3.094878 
1 1 1  -18    3   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    3   23 o   13.903   3.1383   1.5430   0.7667   0.0553   1.3640   3.4529   1.7510   9.6576   4.0869   18.149   4.7638 -8.491066 6.276640 
1 1 1  -18    3   24 o   36.729   1.3064   12.904   0.6354   10.697   1.0076   16.672   1.7203   32.682   1.5415   40.776   2.1095 -8.093727 2.612704 
1 1 1  -18    3   25 o   60.762   1.2875   36.456   1.0705   33.423   1.8217   40.778   2.5958   57.761   1.5769   63.762   2.0356 -6.000977 2.574922 
1 1 1  -18    3   26 o   53.067   1.3022   27.827   0.9644   22.770   1.7172   34.305   2.1995   47.651   1.8019   58.482   1.8805 -10.83065 2.604457 
1 1 1  -18    3   27 o   94.384   1.3405   89.389   1.7732   89.536   3.8461   89.263   3.2901   94.430   2.0365   94.338   1.7438 0.9292603E-01 2.681070 
1 1 1  -18    3   28 o   70.978   1.2596   50.126   1.2541   44.209   2.2825   57.342   2.7832   66.378   1.7193   75.578   1.8413 -9.200310 2.519200 
1 1 1  -18    3   29 o   39.170   1.4530   15.399   0.7906   15.679   1.7848   15.176   1.4193   39.468   2.2611   38.873   1.8255 0.5950661 2.906059 
1 1 1  -18    3   30 o   33.760   1.6401   11.876   0.7428   14.297   1.3640   8.9794   1.6312   37.720   1.8080   29.800   2.7370 7.919918 3.280260 
1 1 1  -18    3   31 o   90.886   1.3332   83.174   1.7126   86.295   3.4222   80.047   3.4283   92.605   1.8477   89.167   1.9224 3.438576 2.666438 
1 1 1  -18    3   32 o   12.632   3.2872   1.3732   0.7741   1.2012   1.6773   1.5206   1.4377   12.511   4.7876   12.754   4.5057 -0.2423687 6.574374 
1 1 1  -18    3   33 o   82.220   1.3528   68.284   1.5720   64.979   3.1181   71.645   3.1703   80.199   1.9440   84.240   1.8817 -4.040375 2.705515 
1 1 1  -18    3   34 o   15.049   3.0728   2.4507   0.6943   2.7955   1.3916   2.1074   1.3855   16.002   4.2683   14.095   4.4217 1.906704 6.145679 
1 1 1  -18    3   35 o   27.866   2.0293   8.0820   0.7721   11.065   1.6282   5.3914   1.4684   32.918   2.4730   22.814   3.2182 10.10396 4.058624 
1 1 1  -18    3   36 o   14.184   3.2013   2.1363   0.7439   1.4316   1.4592   2.8692   1.5176   12.351   4.5215   16.017   4.5332 -3.665664 6.402607 
1 1 1  -18    3   37 o   41.456   1.4946   17.392   0.8683   19.931   1.9384   15.332   1.5729   44.136   2.1960   38.776   2.0282 5.360813 2.989251 
1 1 1  -18    3   38 o   14.365   2.8513   2.1693   0.6781   3.8492   1.4254   0.6451   1.2933   18.565   3.9563   10.164   4.1069 8.400646 5.702553 
1 1 1  -18    3   39 o   19.986   3.0892   4.4357   0.8354   2.9553   1.4162   6.5649   2.0367   16.006   4.3224   23.966   4.4148 -7.960012 6.178456 
1 1 1  -18    3   40 o   22.602   3.0562   6.2194   0.9235   8.5985   1.7203   3.4621   1.9937   28.426   3.0259   16.777   5.3109 11.64961 6.112388 
1 1 1  -18    3   41 o   13.473   3.6355   1.8959   0.9885   1.1704   2.0552   2.5682   1.9046   12.286   5.0971   14.660   5.1853 -2.373840 7.271009 
1 1 1  -18    3   42 o   17.866   3.3869   4.0880   0.9403   2.4392   2.1105   5.4129   1.6957   14.260   5.3954   21.472   4.0957 -7.212481 6.773854 
1 1 1  -18    4    1 o   85.662   1.3687   72.361   1.6352   57.446   2.9215   91.321   3.7140   75.780   1.9276   95.545   1.9436 -19.76495 2.737391 
1 1 1  -18    4    2 o  141.921   1.5754  201.290   3.1584  188.059   6.1133  215.433   6.5341  137.102   2.2295  146.741   2.2264 -9.639740 3.150785 
1 1 1  -18    4    3 o  185.960   1.9199  344.721   5.0216  324.302   9.3297  368.523   10.875  180.025   2.5912  191.895   2.8336 -11.86963 3.839714 
1 1 1  -18    4    4 o  244.529   2.4442  592.542   8.3713  687.224   18.755  516.206   15.120  261.982   3.5794  227.076   3.3294 34.90608 4.888395 
1 1 1  -18    4    5 o   41.970   1.3749   17.575   0.8061   22.109   1.7357   13.643   1.5053   47.012   1.8460   36.928   2.0381 10.08395 2.749837 
1 1 1  -18    4    6 o  180.443   2.0078  325.422   5.1169  348.850   10.632  303.685   9.8642  186.694   2.8475  174.191   2.8314 12.50325 4.015617 
1 1 1  -18    4    7 o  174.463   1.9320  304.606   4.7666  301.025   9.4495  308.250   9.6184  173.429   2.7243  175.497   2.7403 -2.068176 3.864092 
1 1 1  -18    4    8 o  298.023   4.3706  890.120   26.051  890.120   26.051  ?   ?   298.023   4.3706  ?   ?       ?      ? 
1 1 1  -18    4    9 o  138.303   1.9042  191.917   3.6522  187.226   8.1746  195.705   6.6017  136.758   2.9887  139.848   2.3603 -3.090347 3.808348 
1 1 1  -18    4   10 o  136.064   1.9948  189.180   3.4638  170.391   9.0317  200.869   5.6187  130.436   3.4621  141.693   1.9827 -11.25755 3.989659 
1 1 1  -18    4   11 o  280.522   2.6524  784.832   10.475  860.212   22.607  719.748   19.519  293.002   3.8578  268.043   3.6411 24.95850 5.304739 
1 1 1  -18    4   12 o  103.761   1.4360  103.968   2.0266  133.589   5.1333   84.646   3.3485  115.540   2.2214   91.982   1.8202 23.55865 2.871912 
1 1 1  -18    4   13 o  216.861   2.1527  468.386   6.5528  507.721   14.402  435.545   12.024  225.154   3.1981  208.567   2.8825 16.58696 4.305440 
1 1 1  -18    4   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    4   15 o  134.599   1.9249  176.993   3.5767  220.671   8.6016  145.904   6.1225  148.462   2.8969  120.736   2.5355 27.72590 3.849763 
1 1 1  -18    4   16 o   86.692   1.3377   72.346   1.5767   95.376   4.0090   57.416   2.5989   97.628   2.0532   75.755   1.7153 21.87263 2.675428 
1 1 1  -18    4   17 o  106.092   1.3608  112.657   2.0347  113.172   3.8891  112.091   4.2670  106.350   1.8285  105.834   2.0159 0.5162354 2.721603 
1 1 1  -18    4   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    4   19 o   64.679   1.3062   41.988   1.1878   48.043   2.4115   36.111   2.3409   69.290   1.7402   60.068   1.9485 9.222313 2.612445 
1 1 1  -18    4   20 o   78.532   1.3270   61.719   1.4735   60.620   2.9061   62.850   2.9891   77.823   1.8671   79.241   1.8860 -1.417946 2.653924 
1 1 1  -18    4   21 o   19.042   3.0683   3.6875   0.8777   1.5391   1.6681   6.0733   1.8524   13.493   4.8446   24.590   3.7665 -11.09707 6.136504 
1 1 1  -18    4   22 o   62.878   2.0842   40.185   1.8192   48.421   3.6065   31.801   3.6710   69.488   2.5951   56.268   3.2621 13.21955 4.168409 
1 1 1  -18    4   23 o   58.419   1.5166   34.518   1.2364   29.832   2.5651   38.879   2.3869   54.542   2.3515   62.295   1.9158 -7.752827 3.033136 
1 1 1  -18    4   24 o   99.260   1.8025   98.454   2.5047   93.367   4.5619  104.648   5.5542   96.459   2.3647  102.062   2.7210 -5.603386 3.604930 
1 1 1  -18    4   25 o   83.834   1.5988   65.855   1.5864   57.366   2.2856   85.113   5.1855   75.678   1.5101   91.991   2.8185 -16.31303 3.197538 
1 1 1  -18    4   26 o   92.671   1.4988   86.334   1.7672   86.673   2.8017   85.755   4.7862   93.007   1.5062   92.336   2.5917 0.6714783 2.997587 
1 1 1  -18    4   27 o   97.984   1.5527   95.972   2.1328  103.075   4.7094   90.092   3.8984  101.252   2.3256   94.716   2.0579 6.535469 3.105369 
1 1 1  -18    4   28 o   9.9114   2.7838   0.1245   0.6492   1.1766   1.0568  -1.5514   1.6835   11.256   3.8738   8.5667   3.9991 2.689407 5.567660 
1 1 1  -18    4   29 o   25.148   2.3249   6.4288   0.8235   6.8106   1.6067   6.0273   1.6896   25.935   3.0974   24.360   3.4680 1.575277 4.649856 
1 1 1  -18    4   30 o   42.526   1.5149   18.322   0.8977   19.495   1.6742   16.967   1.9354   44.033   1.9011   41.019   2.3591 3.014339 3.029781 
1 1 1  -18    4   31 o   39.833   1.5964   15.981   0.8911   16.478   1.9507   15.563   1.6404   40.375   2.4157   39.291   2.0876 1.084209 3.192755 
1 1 1  -18    4   32 o   62.236   1.3297   38.885   1.1630   32.612   2.1811   46.049   2.4914   56.871   1.9176   67.601   1.8427 -10.72931 2.659473 
1 1 1  -18    4   33 o   13.895   3.0298   1.8317   0.7572   3.1764   1.3394   0.0829   1.7418   17.131   3.9814   10.659   4.5680 6.472834 6.059592 
1 1 1  -18    4   34 o   8.7235   2.7279  -0.3242   0.6641  -0.2519   1.3025  -0.3994   1.3548   8.7471   3.8497   8.7000   3.8658 0.4708004E-01 5.455702 
1 1 1  -18    4   35 o   25.015   2.9252   7.1280   0.9395   9.9010   1.7940   4.0796   1.9722   31.017   2.8920   19.014   5.0856 12.00336 5.850424 
1 1 1  -18    4   36 o   14.417   3.0938   2.2824   0.6858   2.3347   1.3732   2.2303   1.3701   14.564   4.3693   14.271   4.3813 0.2930565 6.187588 
1 1 1  -18    4   37 o   33.918   1.6406   11.824   0.7848   11.038   1.5882   12.592   1.5514   32.762   2.4238   35.074   2.2115 -2.311981 3.281137 
1 1 1  -18    4   38 o   14.618   3.3774   2.3920   0.8016   2.5129   1.6620   2.2794   1.5483   14.925   4.8602   14.311   4.6910 0.6142340 6.754766 
1 1 1  -18    4   39 o   26.693   2.1286   7.5323   0.8010   7.2806   1.6527   7.7691   1.5544   26.190   3.1553   27.196   2.8579 -1.006109 4.257157 
1 1 1  -18    4   40 o   35.734   1.9376   13.443   0.9766   13.704   1.8924   13.164   2.0183   36.172   2.6158   35.296   2.8591 0.8758965 3.875166 
1 1 1  -18    4   41 o   19.184   3.1299   4.3027   0.8141   3.7171   1.4100   5.1026   1.9261   17.875   4.0389   20.492   4.7824 -2.616665 6.259716 
1 1 1  -18    4   42 o   15.764   3.2885   3.0450   0.7722   3.5420   1.7541   2.6542   1.3793   16.729   4.9193   14.799   4.3656 1.930037 6.577069 
1 1 1  -18    5    1 o  184.596   2.0692  341.027   5.4008  331.008   10.700  351.240   10.906  181.857   2.9418  187.334   2.9107 -5.477097 4.138432 
1 1 1  -18    5    2 o  359.420   3.2901  1284.84   16.573  1169.42   30.103  1426.23   36.873  341.635   4.4056  377.204   4.8877 -35.56845 6.580224 
1 1 1  -18    5    3 o  127.143   2.3171  161.741   5.8921  161.741   5.8921  ?   ?   127.143   2.3171  ?   ?       ?      ? 
1 1 1  -18    5    4 o   33.318   1.3914   11.113   0.6478   13.815   1.3701   8.6907   1.2288   37.162   1.8434   29.473   2.0846 7.688364 2.782771 
1 1 1  -18    5    5 o  203.804   2.1302  415.917   6.1272  411.482   12.678  420.065   11.858  202.745   3.1266  204.864   2.8941 -2.118851 4.260465 
1 1 1  -18    5    6 o  218.674   2.2920  478.746   7.0877  480.826   14.113  476.648   14.239  219.153   3.2198  218.196   3.2628 0.9575043 4.584040 
1 1 1  -18    5    7 o  134.171   1.6418  180.076   3.1141  187.788   6.3375  172.625   6.1225  136.995   2.3131  131.347   2.3307 5.647995 3.283631 
1 1 1  -18    5    8 o   45.043   1.3491   20.360   0.8511   19.486   1.8217   21.126   1.5974   44.132   2.0639   45.955   1.7380 -1.823437 2.698260 
1 1 1  -18    5    9 o  147.130   1.9808  212.490   3.5362  230.077   10.605  203.692   5.3053  151.570   3.4982  142.691   1.8590 8.879608 3.961512 
1 1 1  -18    5   10 o  337.215   3.8742  1101.08   16.429  1291.39   47.717  1001.15   25.055  358.339   6.6581  316.090   3.9633 42.24902 7.748438 
1 1 1  -18    5   11 o  186.954   1.9667  349.532   5.1943  336.347   10.030  363.694   10.774  183.304   2.7359  190.604   2.8261 -7.299713 3.933484 
1 1 1  -18    5   12 o  176.826   2.7771   0.0000   0.0000  ?   ?   313.021   9.8212  ?   ?   176.826   2.7771      ?      ? 
1 1 1  -18    5   13 o  142.760   1.7180  204.065   3.4649  217.107   6.9980  191.275   6.8628  147.283   2.3757  138.238   2.4823 9.044998 3.435924 
1 1 1  -18    5   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    5   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    5   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    5   17 o  117.450   1.5446  136.403   2.5367  160.684   5.7385  117.166   4.5466  126.701   2.2646  108.199   2.1010 18.50204 3.089104 
1 1 1  -18    5   18 o   32.132   1.7348   10.588   0.7579   14.140   1.5360   7.1270   1.4961   37.588   2.0432   26.676   2.8041 10.91241 3.469558 
1 1 1  -18    5   19 o   91.269   1.4173   83.215   1.8231   86.689   3.8738   80.127   3.4437   93.062   2.0813   89.477   1.9244 3.585091 2.834608 
1 1 1  -18    5   20 o   85.948   1.4287   74.079   1.7322   78.330   3.4130   69.697   3.5174   88.460   1.9291   83.436   2.1079 5.024643 2.857380 
1 1 1  -18    5   21 o   74.757   1.5524   55.971   1.6412   56.847   3.2963   55.102   3.2686   75.340   2.1876   74.174   2.2033 1.166092 3.104878 
1 1 1  -18    5   22 o  143.691   1.7859  207.026   3.6278  207.848   7.3759  206.229   7.1393  143.966   2.5617  143.415   2.4890 0.5504456 3.571760 
1 1 1  -18    5   23 o   46.910   1.5341   21.763   1.0052   17.775   1.8002   26.806   2.2764   42.110   2.1375   51.710   2.2011 -9.599873 3.068136 
1 1 1  -18    5   24 o   74.968   1.4426   53.904   1.4000   46.694   2.1750   66.930   3.9291   68.277   1.5927   81.658   2.4058 -13.38091 2.885262 
1 1 1  -18    5   25 o   55.320   1.4708   29.970   1.0393   27.964   1.6189   33.568   2.9030   52.836   1.5321   57.803   2.5111 -4.967751 2.941592 
1 1 1  -18    5   26 f   25.969   2.0864   6.4553   0.6990   5.4743   1.0783   8.2637   1.9876   23.343   2.3097   28.595   3.4754 -5.252695 4.172858 
1 1 1  -18    5   27 o   62.484   1.2333   38.305   1.0678   50.224   2.5098   29.479   1.8586   70.755   1.7736   54.213   1.7141 16.54223 2.466540 
1 1 1  -18    5   28 f   48.258   1.2025   23.344   0.8180   22.932   1.5544   23.802   1.7265   47.816   1.6254   48.700   1.7726 -0.8840561 2.404997 
1 1 1  -18    5   29 o   14.916   3.1157   2.3203   0.7027   2.2426   1.3947   2.3992   1.4162   14.695   4.4023   15.138   4.4102 -0.4430151 6.231361 
1 1 1  -18    5   30 o   9.5638   2.9249  -0.1393   0.7129   0.2427   1.1981  -0.7004   1.7603   9.3639   3.8887   9.7638   4.3702 -0.3998365 5.849829 
1 1 1  -18    5   31 o   37.515   1.5999   14.200   0.8450   14.051   1.5974   14.368   1.7940   37.325   2.1399   37.705   2.3791 -0.3799667 3.199876 
1 1 1  -18    5   32 o   13.741   3.1999   1.9007   0.7241   2.2794   1.5022   1.5483   1.3978   14.733   4.6007   12.749   4.4486 1.984422 6.399748 
1 1 1  -18    5   33 f   56.764   1.3945   32.591   1.1017   32.791   2.0029   32.348   2.4484   57.019   1.7564   56.508   2.1664 0.5109024 2.788921 
1 1 1  -18    5   34 o   24.661   2.1557   6.1946   0.7392   5.6893   1.3087   6.8506   1.6988   23.575   2.7755   25.747   3.2991 -2.171656 4.311349 
1 1 1  -18    5   35 o   19.154   2.8732   3.9792   0.7734   2.7894   1.4991   5.2470   1.5974   15.898   4.5075   22.410   3.5641 -6.512283 5.746316 
1 1 1  -18    5   36 o   42.457   1.7978   18.536   1.0673   22.764   2.2426   14.696   2.0367   47.152   2.3780   37.761   2.6969 9.390991 3.595556 
1 1 1  -18    5   37 o   12.014   3.4326   0.8570   0.9201   0.0522   1.7541   1.7449   1.9354   10.416   4.5260   13.612   5.1619 -3.195366 6.865139 
1 1 1  -18    5   38 o   15.491   3.1568   2.7396   0.7377   3.1949   1.4438   2.2641   1.5084   16.741   4.2921   14.241   4.6301 2.500097 6.313518 
1 1 1  -18    5   39 o   20.327   2.9489   4.6958   0.8150   4.8261   1.7603   4.5834   1.5176   20.439   4.4309   20.214   3.8926 0.2243099 5.897854 
1 1 1  -18    5   40 o   53.310   1.5399   29.503   1.1276   30.619   2.0122   28.081   2.5651   54.704   1.8391   51.917   2.4704 2.786682 3.079833 
1 1 1  -18    5   41 o   20.342   3.0806   4.9067   0.8241   5.2193   1.3609   4.4267   2.0890   22.028   3.0890   18.656   5.3309 3.372692 6.161212 
1 1 1  -18    6    1 o  138.661   1.5611  192.541   3.0509  196.221   5.8644  188.550   6.3590  140.047   2.0937  137.275   2.3162 2.771729 3.122243 
1 1 1  -18    6    2 o  152.161   1.8460  231.956   3.9659  217.995   7.9626  245.809   7.9012  147.591   2.6975  156.731   2.5206 -9.140457 3.691911 
1 1 1  -18    6    3 o  128.510   1.6715  165.256   3.0348  165.710   5.9228  164.779   6.2239  128.693   2.3011  128.327   2.4250 0.3659058 3.343046 
1 1 1  -18    6    4 o  197.209   2.0807  388.827   5.7745  381.647   10.863  396.976   12.328  195.277   2.7813  199.141   3.0953 -3.863602 4.161312 
1 1 1  -18    6    5 o   46.992   1.2272   21.895   0.8090   25.814   1.7879   18.656   1.4776   50.799   1.7598   43.186   1.7108 7.612919 2.454302 
1 1 1  -18    6    6 o  268.082   2.6028  719.673   9.8664  730.297   19.989  709.318   19.483  270.034   3.7013  266.131   3.6603 3.902344 5.205543 
1 1 1  -18    6    7 o  184.608   2.0176  340.047   5.2385  323.982   9.7505  358.699   11.320  179.919   2.7097  189.297   2.9901 -9.377151 4.035235 
1 1 1  -18    6    8 o  167.766   1.8609  281.354   4.3943  275.936   8.2729  287.493   9.3727  166.052   2.4911  169.479   2.7651 -3.427216 3.721735 
1 1 1  -18    6    9 o   38.464   1.5149   15.376   0.7083   12.985   1.9507   16.739   1.1121   36.019   2.7079   40.909   1.3592 -4.890259 3.029890 
1 1 1  -18    6   10 o  221.379   2.6300  475.516   6.8540  536.718   21.731  447.320   10.012  231.337   4.6969  211.421   2.3677 19.91528 5.259929 
1 1 1  -18    6   11 o  391.278   5.0785  1536.46   39.742  1536.46   39.742  ?   ?   391.278   5.0785  ?   ?       ?      ? 
1 1 1  -18    6   12 o  148.461   1.6489  220.509   3.4606  225.331   7.0687  215.885   6.7799  150.049   2.3554  146.873   2.3081 3.176483 3.297787 
1 1 1  -18    6   13 o  298.101   2.8168  882.088   11.768  1024.12   26.259  766.743   21.326  319.611   4.1080  276.591   3.8551 43.02032 5.633636 
1 1 1  -18    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    6   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    6   16 o  148.175   1.6824  219.623   3.5234  228.511   7.2407  211.200   6.8628  151.092   2.3961  145.258   2.3623 5.833649 3.364794 
1 1 1  -18    6   17 o   71.977   1.3051   51.997   1.3224   48.304   2.7156   55.502   2.5774   69.476   1.9544   74.479   1.7303 -5.002335 2.610265 
1 1 1  -18    6   18 o  173.929   1.9010  302.044   4.6629  326.667   9.9010  280.126   8.8136  180.604   2.7411  167.254   2.6348 13.35005 3.802063 
1 1 1  -18    6   19 o   57.062   1.3967   32.534   1.1254   34.836   2.3501   30.419   2.1596   58.995   1.9917   55.129   1.9587 3.866455 2.793484 
1 1 1  -18    6   20 o   58.645   1.9382   0.0000   0.0000  ?   ?    34.428   2.2733  ?   ?    58.645   1.9382      ?      ? 
1 1 1  -18    6   21 o   48.095   2.0780   23.088   1.4031   24.788   3.0751   21.661   2.5805   49.709   3.0931   46.482   2.7758 3.227047 4.155993 
1 1 1  -18    6   22 o   92.086   1.4919   80.175   1.8422  117.685   4.8998   57.575   2.9522  108.359   2.2609   75.814   1.9470 32.54465 2.983724 
1 1 1  -18    6   23 o   51.305   1.6982   26.323   1.2288   23.983   2.3286   28.938   2.6020   48.900   2.3810   53.711   2.4222 -4.811756 3.396475 
1 1 1  -18    6   24 o   68.726   1.4135   47.514   1.2815   48.092   2.1197   46.630   3.2410   69.294   1.5295   68.158   2.3775 1.136856 2.827018 
1 1 1  -18    6   25 o  120.883   1.7194  144.351   2.7169  136.403   4.3530  157.551   7.2284  116.639   1.8660  125.127   2.8884 -8.488007 3.438762 
1 1 1  -18    6   26 o   60.014   1.3168   35.431   1.0308   33.199   1.6435   39.186   2.7648   57.566   1.4275   62.463   2.2132 -4.896275 2.633602 
1 1 1  -18    6   27 o   36.012   1.9086   12.966   0.8807   12.669   1.3947   13.474   2.3900   35.522   1.9631   36.503   3.2737 -0.9808846 3.817227 
1 1 1  -18    6   28 o   27.852   1.8714   7.5088   0.7104   10.804   1.7787   5.3176   1.1827   32.732   2.7171   22.973   2.5741 9.758728 3.742819 
1 1 1  -18    6   29 o   60.561   1.3550   36.899   1.1515   36.283   2.4668   37.438   2.1596   60.064   2.0535   61.057   1.7685 -0.9935036 2.710068 
1 1 1  -18    6   30 o  105.447   1.6144  112.044   2.4062  114.951   4.9336  109.277   4.6971  106.772   2.3104  104.123   2.2555 2.648300 3.228816 
1 1 1  -18    6   31 o   40.663   1.4864   16.717   0.8516   15.345   1.7234   18.057   1.6835   38.991   2.2100   42.334   1.9883 -3.343433 2.972759 
1 1 1  -18    6   32 o   31.115   2.0656   10.076   0.8586   11.078   1.4961   8.7275   2.0152   33.088   2.2607   29.142   3.4576 3.946056 4.131124 
1 1 1  -18    6   33 o   43.209   1.4569   18.879   0.8895   20.125   1.8278   17.698   1.7326   44.599   2.0492   41.818   2.0716 2.780865 2.913865 
1 1 1  -18    6   34 o   27.290   1.8843   7.6630   0.7150   9.5877   1.4776   5.8583   1.3855   30.688   2.4075   23.893   2.8994 6.795164 3.768631 
1 1 1  -18    6   35 o   20.937   3.0520   4.9355   0.9199   2.1350   1.8125   7.8213   1.8678   14.470   5.0642   27.404   3.4079 -12.93370 6.104067 
1 1 1  -18    6   36 o   43.425   1.7338   19.456   1.0380   18.371   2.3316   20.327   1.8708   42.179   2.7640   44.670   2.0941 -2.490902 3.467659 
1 1 1  -18    6   37 o   13.644   3.1876   1.8478   0.7809   3.0781   1.5391   0.5806   1.5852   16.463   4.5330   10.824   4.4827 5.639014 6.375136 
1 1 1  -18    6   38 o   39.051   1.8554   15.925   1.0151   18.033   2.0060   13.766   2.0552   41.801   2.3995   36.302   2.8307 5.498871 3.710825 
1 1 1  -18    6   39 o   43.662   1.6733   19.702   1.0246   20.263   2.2303   19.225   1.8954   44.131   2.5269   43.193   2.1941 0.9387283 3.346530 
1 1 1  -18    6   40 o   40.795   1.7975   17.156   0.9960   18.791   2.4392   16.027   1.6835   42.164   2.8925   39.426   2.1350 2.738190 3.595076 
1 1 1  -18    6   41 o   25.668   2.7189   7.3622   0.9764   7.3390   2.1166   7.3820   1.8125   25.395   4.1673   25.941   3.4934 -0.5460892 5.437880 
1 1 1  -18    7    1 o   64.862   1.2214   39.697   1.0436   31.454   1.6343   54.261   2.8877   56.078   1.4572   73.647   1.9605 -17.56894 2.442730 
1 1 1  -18    7    2 o  173.445   1.9073  297.335   4.5999  266.852   8.1039  337.351   10.638  163.302   2.4813  183.588   2.8973 -20.28625 3.814614 
1 1 1  -18    7    3 o   96.941   1.4241   93.854   1.9489   99.093   4.0858   89.076   3.7263   99.523   2.0527   94.360   1.9745 5.162994 2.848199 
1 1 1  -18    7    4 o  150.771   1.6996  224.941   3.5759  200.985   6.3713  255.584   8.1500  141.730   2.2477  159.813   2.5499 -18.08289 3.399107 
1 1 1  -18    7    5 o  161.437   1.8893  260.696   4.3114  269.473   8.8320  252.325   8.4234  164.090   2.6912  158.785   2.6525 5.304901 3.778643 
1 1 1  -18    7    6 o  112.422   1.5657  124.624   2.4559  105.394   4.3592  149.437   5.6248  102.635   2.1236  122.208   2.3013 -19.57244 3.131441 
1 1 1  -18    7    7 f  112.526   1.5078  126.727   2.3984  123.249   4.8169  130.176   4.7770  110.987   2.1700  114.065   2.0940 -3.078598 3.015573 
1 1 1  -18    7    8 o  124.735   1.5806  154.789   2.7664  168.272   6.0948  143.582   5.0657  129.676   2.3500  119.793   2.1144 9.882874 3.161196 
1 1 1  -18    7    9 o  263.158   3.2480  697.671   11.564  675.016   27.593  714.015   19.907  259.342   5.3197  266.974   3.7282 -7.631378 6.496078 
1 1 1  -18    7   10 o  343.099   3.8044  1140.68   15.394  1304.53   48.851  1065.29   22.478  360.070   6.7835  326.127   3.4462 33.94293 7.608702 
1 1 1  -18    7   11 o  152.481   1.7330  232.697   3.7369  233.727   7.5233  231.681   7.4250  152.816   2.4616  152.146   2.4401 0.6691742 3.466028 
1 1 1  -18    7   12 o  221.122   2.2203  488.334   6.9223  459.482   13.071  520.814   14.715  214.206   3.0511  228.036   3.2264 -13.82997 4.440621 
1 1 1  -18    7   13 o  241.549   2.8795  587.534   9.5565  604.541   16.961  565.582   21.891  245.655   3.4521  237.443   4.6098 8.212769 5.759063 
1 1 1  -18    7   14 o  307.086   3.0363  944.452   13.172  1010.86   27.236  882.265   25.507  317.528   4.2888  296.643   4.2992 20.88492 6.072668 
1 1 1  -18    7   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    7   16 o   60.435   1.4542   36.572   1.2409   39.475   2.5129   33.740   2.4515   62.807   2.0005   58.063   2.1110 4.743996 2.908325 
1 1 1  -18    7   17 o  157.876   1.8804  247.324   4.1606  282.000   9.2805  219.144   7.5418  167.807   2.7652  147.944   2.5489 19.86296 3.760740 
1 1 1  -18    7   18 o  102.654   1.3816  102.210   1.9494  135.140   4.7708   79.457   3.2963  116.200   2.0529   89.108   1.8496 27.09215 2.763184 
1 1 1  -18    7   19 o   65.029   1.3330   41.525   1.2040   53.957   2.7924   32.102   2.1166   73.423   1.9016   56.635   1.8686 16.78804 2.666065 
1 1 1  -18    7   20 o  107.137   1.6085  111.799   2.3711  141.813   5.7784   90.913   4.0212  118.986   2.4282   95.288   2.1100 23.69765 3.216903 
1 1 1  -18    7   21 o   65.393   2.1187   0.0000   0.0000  ?   ?    42.830   2.7709  ?   ?    65.393   2.1187      ?      ? 
1 1 1  -18    7   22 o   61.420   1.3885   37.832   1.2012   42.793   2.4607   33.101   2.3470   65.362   1.8823   57.477   2.0417 7.884888 2.776976 
1 1 1  -18    7   23 o   54.610   1.4026   28.416   1.0054   23.568   1.5759   36.959   2.7771   48.513   1.6243   60.708   2.2872 -12.19553 2.805294 
1 1 1  -18    7   24 o   65.747   1.3007   43.870   1.1879   50.562   2.2886   36.649   2.4699   71.043   1.6107   60.451   2.0429 10.59201 2.601494 
1 1 1  -18    7   25 o   77.268   1.4067   59.685   1.4732   58.697   2.5098   61.090   3.5666   76.534   1.6397   78.002   2.2862 -1.468079 2.813415 
1 1 1  -18    7   26 o   79.391   1.4972   64.627   1.6315   78.665   3.1519   49.564   3.3823   88.566   1.7794   70.216   2.4085 18.34927 2.994489 
1 1 1  -18    7   27 o   74.759   1.4127   56.928   1.4160   60.687   2.4422   51.742   3.3700   77.799   1.5696   71.720   2.3494 6.079727 2.825478 
1 1 1  -18    7   28 o   50.337   1.6085   25.878   1.1079   28.536   2.0091   22.610   2.4699   53.310   1.8843   47.365   2.6073 5.945278 3.216961 
1 1 1  -18    7   29 f   41.724   1.4932   17.378   0.8742   15.489   1.5944   19.670   1.9354   39.244   2.0314   44.204   2.1891 -4.960289 2.986399 
1 1 1  -18    7   30 o   13.474   2.9338   1.3028   0.7867  -1.1459   1.6865   3.4437   1.4746   8.9859   4.1183   17.962   4.1795 -8.975764 5.867575 
1 1 1  -18    7   31 o   19.490   2.6527   4.0104   0.7014   4.2639   1.5114   3.7908   1.3087   20.036   3.9112   18.943   3.5846 1.093069 5.305389 
1 1 1  -18    7   32 o   34.632   1.4772   12.116   0.7223   11.099   1.4131   13.179   1.4776   33.139   2.1321   36.126   2.0451 -2.986794 2.954403 
1 1 1  -18    7   33 o   67.165   1.4088   45.477   1.3345   49.975   2.8262   41.454   2.5283   70.295   2.0103   64.035   1.9741 6.260437 2.817506 
1 1 1  -18    7   34 o   43.862   1.4938   19.396   0.8837   20.174   2.1719   18.862   1.4899   44.497   2.4405   43.227   1.7234 1.269360 2.987668 
1 1 1  -18    7   35 o   32.774   2.0156   11.036   0.9232   11.326   2.0398   10.795   1.6865   33.088   3.0824   32.460   2.5979 0.6281776 4.031146 
1 1 1  -18    7   36 o   41.688   1.3696   17.728   0.8026   19.860   1.6005   15.584   1.6097   44.254   1.8083   39.121   2.0573 5.132698 2.739105 
1 1 1  -18    7   37 o   31.995   2.1051   10.584   0.9455   9.2498   1.7295   12.193   2.0859   29.822   2.8997   34.168   3.0524 -4.346144 4.210140 
1 1 1  -18    7   38 o   27.602   2.2233   8.0415   0.8673   7.6401   1.6927   8.4634   1.7787   26.895   3.1468   28.309   3.1415 -1.414577 4.446527 
1 1 1  -18    7   39 o   39.024   1.7731   15.865   0.9765   16.484   1.9169   15.222   1.9907   39.863   2.4044   38.185   2.6066 1.677399 3.546198 
1 1 1  -18    7   40 o   75.295   1.4419   58.268   1.5301   65.873   3.1764   51.201   2.9522   80.088   1.9831   70.502   2.0937 9.586273 2.883801 
1 1 1  -18    7   41 o   40.773   1.9300   17.794   1.0838   19.409   1.9937   15.870   2.3747   43.146   2.3104   38.399   3.0921 4.746983 3.859926 
1 1 1  -18    8    1 o  214.000   2.3018  458.533   6.9595  489.388   14.137  428.617   13.707  221.095   3.1971  206.904   3.3125 14.19089 4.603692 
1 1 1  -18    8    2 o  234.928   2.3591  553.077   7.8279  575.057   15.477  530.583   15.839  239.664   3.2288  230.192   3.4404 9.472031 4.718256 
1 1 1  -18    8    3 o  145.380   1.7752  211.937   3.6259  218.545   6.8813  204.577   7.6646  147.788   2.3281  142.973   2.6804 4.815018 3.550327 
1 1 1  -18    8    4 o  314.698   3.0503  992.734   13.569  1014.93   26.917  970.167   27.362  318.259   4.2288  311.136   4.3972 7.123230 6.100604 
1 1 1  -18    8    5 o  110.615   1.4457  122.428   2.2465  122.238   4.8107  122.594   4.2148  110.531   2.1762  110.699   1.9037 -0.1680222 2.891351 
1 1 1  -18    8    6 o  195.204   2.0699  379.945   5.6923  350.521   10.663  413.641   12.211  187.133   2.8490  203.275   3.0036 -16.14128 4.139878 
1 1 1  -18    8    7 o  303.112   3.9891  920.530   24.183  920.530   24.183  ?   ?   303.112   3.9891  ?   ?       ?      ? 
1 1 1  -18    8    8 o  191.733   2.6281  359.689   6.5605  405.427   17.756  332.888   10.405  201.106   4.4146  182.359   2.8528 18.74727 5.256198 
1 1 1  -18    8    9 o  252.064   2.8026  598.476   8.2012  748.397   27.301  534.101   11.723  273.120   4.9980  231.008   2.5373 42.11148 5.605133 
1 1 1  -18    8   10 o  182.223   2.2251  324.908   5.3387  367.948   14.165  298.875   8.5678  191.639   3.6957  172.807   2.4790 18.83253 4.450173 
1 1 1  -18    8   11 o  146.036   2.3297   0.0000   0.0000  ?   ?   213.433   6.8045  ?   ?   146.036   2.3297      ?      ? 
1 1 1  -18    8   12 o  179.325   1.8481  322.123   4.6797  346.856   9.4556  297.888   9.2651  186.150   2.5398  172.501   2.6855 13.64955 3.696297 
1 1 1  -18    8   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    8   14 o  111.019   1.8368  119.859   2.7975  150.918   6.8843   98.599   4.7124  122.781   2.8035   99.257   2.3738 23.52311 3.673536 
1 1 1  -18    8   15 o   81.924   2.0343   67.160   3.3331   67.160   3.3331  ?   ?    81.924   2.0343  ?   ?       ?      ? 
1 1 1  -18    8   16 o  234.775   2.3671  549.293   7.8175  634.896   16.884  475.481   14.558  251.715   3.3537  217.835   3.3416 33.88008 4.734297 
1 1 1  -18    8   17 o   86.964   1.3368   74.698   1.6243   92.206   3.6680   60.783   2.9153   95.990   1.9106   77.937   1.8703 18.05331 2.673655 
1 1 1  -18    8   18 o   97.171   1.4970   94.069   2.0483  104.178   4.4145   85.319   3.8216  102.017   2.1636   92.326   2.0696 9.690643 2.994060 
1 1 1  -18    8   19 o   99.509   1.4823   98.200   2.0674  112.982   4.6111   86.185   3.7478  106.230   2.1703   92.788   2.0196 13.44186 2.964611 
1 1 1  -18    8   20 o  114.379   1.6344  129.035   2.5869  148.159   6.1010  114.957   4.4913  121.608   2.5085  107.149   2.0958 14.45935 3.268754 
1 1 1  -18    8   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    8   22 o  130.279   1.7482  169.065   3.1927  185.840   7.0840  155.302   5.8122  136.101   2.6025  124.456   2.3350 11.64452 3.496484 
1 1 1  -18    8   23 f   44.039   1.5100   20.596   0.8647   26.766   1.5944   13.283   1.8893   51.702   1.5419   36.377   2.5968 15.32434 3.020061 
1 1 1  -18    8   24 o   23.328   1.9353   5.4885   0.6167   5.5910   1.0783   5.3514   1.4408   23.602   2.2843   23.054   3.1248 0.5481281 3.870695 
1 1 1  -18    8   25 o  109.354   1.8344  123.933   2.7060  148.805   5.0043   94.648   5.8921  121.779   2.0547   96.928   3.0394 24.85089 3.668740 
1 1 1  -18    8   26 o   41.422   1.4763   17.075   0.8510   15.802   1.5114   18.715   1.9476   39.685   1.9043   43.158   2.2564 -3.472935 2.952560 
1 1 1  -18    8   27 f   69.887   1.5009   48.819   1.3497   48.025   2.1504   50.160   3.6250   69.208   1.5536   70.567   2.5685 -1.359375 3.001760 
1 1 1  -18    8   28 o   60.970   1.4367   38.138   1.1667   41.705   2.0152   33.233   2.7709   64.487   1.5625   57.452   2.4115 7.035378 2.873483 
1 1 1  -18    8   29 o   25.034   2.1358   6.5292   0.7056   5.4344   1.6742   7.3267   1.2196   23.098   3.6242   26.971   2.2610 -3.872410 4.271600 
1 1 1  -18    8   30 o   44.411   1.5519   19.873   0.9646   19.781   1.7787   19.983   2.1074   44.327   2.0063   44.496   2.3681 -0.1684227 3.103736 
1 1 1  -18    8   31 o   24.371   2.4118   6.2753   0.7510   6.7676   1.2749   5.5695   1.8278   25.858   2.4652   22.884   4.1461 2.973442 4.823626 
1 1 1  -18    8   32 o   26.991   2.7241   7.9259   0.9447   11.511   1.9415   4.5281   1.8401   33.592   2.8898   20.390   4.6188 13.20272 5.448288 
1 1 1  -18    8   33 o   52.794   1.3828   27.979   1.0247   31.089   2.2610   25.402   1.8739   55.433   2.0394   50.155   1.8681 5.278507 2.765691 
1 1 1  -18    8   34 o   36.301   1.9707   13.964   0.9596   18.460   1.8831   9.2928   1.9569   42.630   2.2087   29.972   3.2645 12.65773 3.941479 
1 1 1  -18    8   35 o   28.423   1.8884   8.1880   0.7464   7.3021   1.3148   9.3512   1.7265   26.723   2.4600   30.123   2.8657 -3.399742 3.776753 
1 1 1  -18    8   36 o   49.705   1.7528   25.599   1.2059   27.669   2.2272   23.154   2.6296   52.084   2.1381   47.327   2.7782 4.757420 3.505655 
1 1 1  -18    8   37 o   11.741   3.2109   1.1358   0.7568   1.0138   1.6097   1.2442   1.4285   11.678   4.6333   11.803   4.4466 -0.1247807 6.421817 
1 1 1  -18    8   38 o   20.896   2.6673   5.2118   0.7764   9.0194   1.5667   1.4715   1.5391   29.435   2.6613   12.356   4.6233 17.07858 5.334562 
1 1 1  -18    8   39 o   16.486   3.3680   3.2093   0.8129   3.2379   1.3640   3.1672   2.0122   16.774   4.0956   16.198   5.3478 0.5764942 6.735921 
1 1 1  -18    8   40 o   30.776   2.1322   10.078   0.8818   10.092   1.4991   10.058   2.1412   31.138   2.4072   30.414   3.5200 0.7235546 4.264419 
1 1 1  -18    8   41 o   9.7317   2.9172   0.3669   0.7019   0.7496   1.4162  -0.0092   1.3916   10.410   4.2643   9.0532   3.9819 1.357122 5.834359 
1 1 1  -18    9    1 o  176.686   1.9730  312.398   4.9255  314.904   10.122  310.023   9.5938  177.373   2.8534  176.000   2.7255 1.372925 3.945919 
1 1 1  -18    9    2 f  112.048   1.3851  125.704   2.1897  122.868   4.5220  128.367   4.2455  110.819   2.0403  113.276   1.8740 -2.456902 2.770261 
1 1 1  -18    9    3 o   49.719   1.2281   24.456   0.8537   19.679   1.5452   30.354   1.9077   44.354   1.7419   55.085   1.7316 -10.73182 2.456163 
1 1 1  -18    9    4 o  128.734   1.5901  165.575   2.8884  149.333   5.5542  183.174   6.0180  122.165   2.2732  135.303   2.2239 -13.13776 3.180144 
1 1 1  -18    9    5 o   98.170   1.4263   94.826   1.9504  119.310   4.4820   75.964   3.4529  109.202   2.0522   87.137   1.9813 22.06476 2.852547 
1 1 1  -18    9    6 o   33.953   1.6746   11.916   0.7649   7.7230   1.5299   16.110   1.5299   27.778   2.7538   40.128   1.9062 -12.35033 3.349159 
1 1 1  -18    9    7 o  139.254   1.6767  194.139   3.2983  207.003   6.6601  181.518   6.5341  143.828   2.3153  134.679   2.4258 9.148819 3.353383 
1 1 1  -18    9    8 o   18.106   2.5700   3.5271   0.5733   2.7003   1.5698   4.0028   0.9032   16.212   4.6176   20.000   2.2579 -3.788122 5.140052 
1 1 1  -18    9    9 o  430.308   4.2852  1861.11   23.060  1860.03   64.340  1861.71   35.942  429.649   7.4875  430.967   4.1700 -1.318329 8.570378 
1 1 1  -18    9   10 o  138.999   1.9879  194.790   3.8691  167.092   7.8551  221.675   7.6247  129.179   3.0404  148.818   2.5617 -19.63899 3.975739 
1 1 1  -18    9   11 o  159.787   1.7707  253.454   3.9396  276.277   8.9887  235.647   7.0134  166.125   2.7054  153.448   2.2853 12.67706 3.541400 
1 1 1  -18    9   12 o  141.994   2.5691  201.824   7.2960  201.824   7.2960  ?   ?   141.994   2.5691  ?   ?       ?      ? 
1 1 1  -18    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    9   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    9   15 o  241.594   2.4011  584.449   8.1987  613.334   16.816  556.969   15.999  247.415   3.3984  235.773   3.3929 11.64186 4.802135 
1 1 1  -18    9   16 o   58.669   1.3581   32.411   1.0594   46.234   2.8846   24.389   1.6742   67.967   2.1221   49.372   1.6955 18.59523 2.716257 
1 1 1  -18    9   17 o   65.808   1.3492   42.851   1.2392   48.823   2.8232   38.179   2.2088   69.846   2.0210   61.770   1.7879 8.076038 2.698346 
1 1 1  -18    9   18 o  123.975   1.7013  145.711   2.8234  204.134   7.5418  110.752   4.5128  142.765   2.6413  105.185   2.1452 37.58006 3.402686 
1 1 1  -18    9   19 o  175.608   1.9699  304.429   4.8261  367.899   11.056  255.262   8.5647  191.598   2.8852  159.618   2.6829 31.97937 3.939861 
1 1 1  -18    9   20 o   69.974   1.4561   47.688   1.3956   68.902   3.3485   32.526   2.3931   82.955   2.0182   56.993   2.0995 25.96194 2.912218 
1 1 1  -18    9   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18    9   22 o   71.534   1.5019   49.623   1.4750   66.822   3.6219   37.807   2.4883   81.644   2.2181   61.424   2.0255 20.21993 3.003763 
1 1 1  -18    9   23 o   75.893   1.4808   57.892   1.5666   59.268   2.8785   56.248   3.4376   76.905   1.8714   74.881   2.2954 2.024269 2.961571 
1 1 1  -18    9   24 o   46.062   1.7050   21.591   1.0813   23.829   1.9876   18.920   2.3716   48.743   2.0388   43.381   2.7334 5.361324 3.410043 
1 1 1  -18    9   25 o   54.530   1.6080   29.796   1.1226   29.599   1.7848   30.130   3.0259   54.343   1.6422   54.716   2.7651 -0.3728333 3.215979 
1 1 1  -18    9   26 o  155.309   2.0956  247.940   4.4309  278.790   8.0363  210.026   9.8765  166.505   2.4132  144.113   3.4266 22.39240 4.191139 
1 1 1  -18    9   27 o   11.373   3.0202   0.9400   0.6725   1.3793   1.3179   0.4823   1.3732   12.316   4.3175   10.429   4.2244 1.886769 6.040432 
1 1 1  -18    9   28 o   75.373   1.6262   57.718   1.5562   59.265   2.4822   55.118   4.1718   76.862   1.6147   73.884   2.8232 2.978142 3.252341 
1 1 1  -18    9   29 o   85.226   1.5014   71.854   1.6573   68.011   2.6296   78.404   4.4820   82.317   1.5973   88.135   2.5427 -5.818115 3.002758 
1 1 1  -18    9   30 o   35.167   1.5142   12.345   0.7440   13.882   1.6835   11.127   1.3332   37.094   2.2692   33.241   2.0054 3.852634 3.028363 
1 1 1  -18    9   31 o   49.542   1.3068   24.796   0.9108   21.768   1.8125   27.854   1.8309   46.473   1.9500   52.611   1.7400 -6.138382 2.613513 
1 1 1  -18    9   32 o   59.073   1.3037   35.190   1.0879   32.652   2.1350   37.826   2.2180   56.893   1.8764   61.253   1.8105 -4.359657 2.607418 
1 1 1  -18    9   33 o   86.132   1.4543   73.383   1.7203   88.056   4.1902   63.163   2.9184   93.170   2.2487   79.093   1.8449 14.07683 2.908655 
1 1 1  -18    9   34 o   45.760   1.2827   21.174   0.8287   21.372   1.6097   20.963   1.7080   45.998   1.7498   45.522   1.8760 0.4758072 2.565389 
1 1 1  -18    9   35 o   15.086   3.3770   2.4672   0.8023   2.2856   1.8831   2.6020   1.3978   14.822   5.1644   15.349   4.3526 -0.5262260 6.753995 
1 1 1  -18    9   36 f   34.460   1.9546   12.414   0.9337   10.758   1.9845   13.885   1.7633   32.124   3.0889   36.795   2.3961 -4.671642 3.909275 
1 1 1  -18    9   37 o   75.434   1.5411   58.093   1.6332   56.749   3.0443   59.649   3.5236   74.597   2.0405   76.271   2.3099 -1.674141 3.082113 
1 1 1  -18    9   38 o   14.857   3.3945   2.5233   0.8141   2.6511   1.5606   2.3839   1.7019   15.167   4.6798   14.547   4.9182 0.6203260 6.788923 
1 1 1  -18    9   39 o   29.078   2.2353   9.0234   0.9122   9.3082   1.9784   8.7798   1.6927   29.376   3.3673   28.780   2.9407 0.5958576 4.470625 
1 1 1  -18    9   40 o   19.735   3.1444   4.7794   0.9870   1.4561   2.1166   7.6831   1.8493   12.906   5.2377   26.565   3.4808 -13.65878 6.288848 
1 1 1  -18    9   41 o   53.941   1.7136   30.677   1.2878   28.152   2.7556   32.892   2.4177   51.579   2.6712   56.303   2.1470 -4.724220 3.427135 
1 1 1  -18   10    1 o   88.731   1.9319   78.766   3.4283   78.766   3.4283  ?   ?    88.731   1.9319  ?   ?       ?      ? 
1 1 1  -18   10    2 o  274.452   2.6753  749.199   10.239  809.416   23.178  701.552   18.340  284.223   4.0775  264.681   3.4645 19.54269 5.350572 
1 1 1  -18   10    3 o  142.269   1.7277  202.614   3.4711  200.331   7.1363  204.776   6.7584  141.485   2.5219  143.053   2.3622 -1.567703 3.455436 
1 1 1  -18   10    4 o   94.459   1.2966   88.341   1.7068  113.931   3.8123   67.596   3.0904  106.718   1.7862   82.200   1.8798 24.51862 2.593107 
1 1 1  -18   10    5 o  140.542   1.6364  197.637   3.2523  200.485   6.5556  194.832   6.4543  141.546   2.3157  139.537   2.3127 2.009537 3.272826 
1 1 1  -18   10    6 o   24.428   1.8048   5.9709   0.6172   7.3267   1.3056   4.7555   1.1704   27.058   2.4126   21.797   2.6848 5.260881 3.609556 
1 1 1  -18   10    7 o  198.232   1.9335  391.783   5.3824  416.016   11.750  371.300   9.9318  203.855   2.8820  192.608   2.5782 11.24646 3.866971 
1 1 1  -18   10    8 o  241.571   2.8151  576.870   8.1385  609.116   24.702  561.027   12.137  246.386   5.0129  236.755   2.5633 9.630692 5.630203 
1 1 1  -18   10    9 o  123.969   2.1851  151.128   3.4070  163.934   9.6737  144.166   5.2593  127.909   3.7815  120.029   2.1908 7.879860 4.370298 
1 1 1  -18   10   10 o  116.369   1.9934  129.414   2.8761  157.283   8.6323  115.489   4.3131  125.304   3.4446  107.434   2.0073 17.86974 3.986766 
1 1 1  -18   10   11 o   84.048   1.2853   66.414   1.4314   94.433   3.9291   50.356   2.2518   97.147   2.0222   70.949   1.5869 26.19814 2.570551 
1 1 1  -18   10   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   10   13 o   97.861   1.9459   92.774   2.5932  117.175   6.5311   76.705   4.3008  108.178   3.0187   87.544   2.4564 20.63408 3.891791 
1 1 1  -18   10   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   10   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   10   16 f   42.851   1.5057   18.177   0.8469   19.286   2.2180   17.492   1.3701   43.889   2.5268   41.813   1.6384 2.076534 3.011478 
1 1 1  -18   10   17 o   52.789   1.3777   27.555   1.0145   31.580   2.3194   24.425   1.8033   56.172   2.0645   49.405   1.8250 6.766502 2.755490 
1 1 1  -18   10   18 o   72.524   1.4708   50.081   1.4423   73.190   3.7263   35.488   2.3531   85.504   2.1790   59.544   1.9760 25.95941 2.941547 
1 1 1  -18   10   19 o  134.630   1.7838  179.173   3.3560  216.895   7.6063  149.388   6.0058  147.138   2.5847  122.123   2.4589 25.01546 3.567503 
1 1 1  -18   10   20 o  215.866   2.4506  463.589   7.4133  561.469   16.386  382.719   13.538  236.486   3.4645  195.246   3.4670 41.24054 4.901283 
1 1 1  -18   10   21 o   29.552   1.9237   8.3830   0.7620   13.492   1.9292   5.0473   1.2595   36.676   2.6301   22.427   2.8080 14.24865 3.847368 
1 1 1  -18   10   22 o   73.783   1.4135   53.686   1.4511   69.390   3.3208   41.497   2.5774   83.215   1.9953   64.351   2.0026 18.86407 2.826977 
1 1 1  -18   10   23 o  114.904   1.8780  138.835   2.7150  157.888   4.4790  109.511   6.8936  125.526   1.7841  104.283   3.3052 21.24290 3.755994 
1 1 1  -18   10   24 o   42.794   1.5938   18.930   0.9230   24.886   1.8278   12.853   1.8647   49.825   1.8343   35.763   2.6071 14.06225 3.187679 
1 1 1  -18   10   25 o   65.372   1.5021   44.208   1.2876   49.490   2.2026   36.775   3.0996   70.274   1.5672   60.470   2.5629 9.803905 3.004111 
1 1 1  -18   10   26 o   70.908   1.5625   51.135   1.4572   53.437   2.4299   47.687   3.6403   73.000   1.6643   68.816   2.6450 4.184059 3.125033 
1 1 1  -18   10   27 o   95.026   1.5027   91.057   1.9259   92.443   3.2901   89.100   4.6449   95.986   1.7138   94.066   2.4689 1.919983 3.005472 
1 1 1  -18   10   28 o   30.030   1.9148   9.0317   0.8050   8.2514   1.4561   9.9963   1.8002   28.607   2.5450   31.453   2.8617 -2.845753 3.829693 
1 1 1  -18   10   29 o   43.371   1.7563   19.446   0.9657   20.831   1.5636   17.209   2.5252   45.542   1.7167   41.199   3.0646 4.343010 3.512675 
1 1 1  -18   10   30 o   59.042   1.5986   34.613   1.2194   32.892   1.9323   37.558   3.3055   57.204   1.6889   60.881   2.7147 -3.676544 3.197210 
1 1 1  -18   10   31 o   62.511   1.4904   39.467   1.3099   33.390   2.5252   46.019   2.7218   57.482   2.1965   67.539   2.0150 -10.05653 2.980713 
1 1 1  -18   10   32 o   27.074   2.0859   7.7108   0.7639   10.015   1.5022   5.3268   1.5544   31.413   2.3911   22.736   3.4185 8.676699 4.171719 
1 1 1  -18   10   33 o   9.4280   2.9881  -0.7872   0.8471  -1.6404   1.7019   0.0584   1.6865   8.4094   3.9479   10.447   4.4866 -2.037155 5.976266 
1 1 1  -18   10   34 o   31.465   1.8957   10.086   0.8388   8.6323   1.5636   11.769   1.8094   29.029   2.6933   33.902   2.6686 -4.873249 3.791473 
1 1 1  -18   10   35 o   47.346   1.6753   22.922   1.1194   20.847   2.1995   25.074   2.2794   45.132   2.4368   49.559   2.2997 -4.426777 3.350613 
1 1 1  -18   10   36 o   37.697   1.5494   14.495   0.8195   14.927   1.7818   14.128   1.5176   38.161   2.3346   37.234   2.0379 0.9266319 3.098887 
1 1 1  -18   10   37 o   14.026   3.4238   1.9982   0.8363   1.1274   1.5145   3.0720   1.8678   11.689   4.5311   16.363   5.1341 -4.673861 6.847639 
1 1 1  -18   10   38 o   11.859   3.2075   1.1171   0.7886   2.0644   1.5974   0.1935   1.5575   13.729   4.7591   9.9899   4.3016 3.738741 6.415030 
1 1 1  -18   10   39 f   35.796   1.7995   13.444   0.8992   12.970   1.9507   13.849   1.6681   35.054   2.7824   36.538   2.2827 -1.483234 3.598980 
1 1 1  -18   10   40 f   47.337   1.6130   23.323   1.0739   23.783   2.0429   22.813   2.2641   47.946   2.1304   46.728   2.4226 1.217209 3.226078 
1 1 1  -18   10   41 o   28.597   2.7274   9.1476   1.0958   8.4541   2.0214   9.9686   2.3931   27.572   3.6657   29.621   4.0395 -2.049683 5.454752 
1 1 1  -18   11    1 o   63.918   1.0772   40.912   0.9693   46.661   1.9907   35.457   1.8893   68.300   1.4573   59.537   1.5867 8.763065 2.154342 
1 1 1  -18   11    2 o   68.561   1.1586   46.103   1.1030   37.985   1.9231   57.022   2.5866   61.623   1.5604   75.500   1.7130 -13.87661 2.317129 
1 1 1  -18   11    3 o  188.212   1.9916  354.595   5.3003  355.673   10.506  353.498   10.697  188.502   2.7868  187.921   2.8461 0.5811310 3.983229 
1 1 1  -18   11    4 o   46.269   1.2315   21.412   0.8033   24.066   1.6589   18.920   1.5575   49.048   1.6911   43.489   1.7907 5.559464 2.462980 
1 1 1  -18   11    5 o  174.610   1.9335  305.004   4.7677  310.717   9.8918  299.689   9.2037  176.183   2.8073  173.037   2.6595 3.146011 3.866967 
1 1 1  -18   11    6 o   75.281   1.1515   56.480   1.2199   53.041   2.2733   60.463   2.6327   72.818   1.5609   77.743   1.6932 -4.925690 2.302922 
1 1 1  -18   11    7 o  280.761   2.6478  785.448   10.373  835.006   23.332  745.783   18.675  288.647   4.0416  272.875   3.4218 15.77188 5.295608 
1 1 1  -18   11    8 o  122.297   1.6871  142.053   2.4678  173.639   7.8305  127.519   3.6035  131.691   2.9731  112.904   1.5958 18.78660 3.374279 
1 1 1  -18   11    9 o  232.355   2.6306  541.813   7.4336  538.288   21.618  543.661   11.330  231.644   4.6661  233.065   2.4305 -1.421021 5.261209 
1 1 1  -18   11   10 o  101.277   1.8556   94.901   2.1968  126.170   7.3667   81.614   3.1304  112.235   3.2818   90.320   1.7329 21.91463 3.711243 
1 1 1  -18   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   11   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   11   14 f  234.846   2.3663  551.354   7.8435  592.035   16.487  514.440   14.961  243.085   3.3913  226.607   3.3010 16.47797 4.732592 
1 1 1  -18   11   15 o   90.447   1.3426   81.848   1.7170   79.380   3.3915   84.379   3.4775   89.066   1.9039   91.828   1.8935 -2.761528 2.685185 
1 1 1  -18   11   16 o   72.963   1.9220   0.0000   0.0000  ?   ?    53.275   2.8047  ?   ?    72.963   1.9220      ?      ? 
1 1 1  -18   11   17 o   59.485   1.5122   35.629   1.2534   44.310   2.5958   27.522   2.4238   66.539   1.9506   52.432   2.3114 14.10756 3.024473 
1 1 1  -18   11   18 o  194.394   2.1647  374.938   5.8827  468.332   13.090  298.706   10.684  216.163   3.0278  172.625   3.0947 43.53781 4.329487 
1 1 1  -18   11   19 o  127.763   1.7485  162.154   3.1338  193.560   6.8997  136.019   5.7416  139.002   2.4819  116.524   2.4637 22.47726 3.497055 
1 1 1  -18   11   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   11   21 o   74.845   1.4245   56.117   1.4945   67.959   3.1488   45.419   2.8447   82.367   1.9115   67.324   2.1127 15.04299 2.849054 
1 1 1  -18   11   22 o  144.243   1.9228  208.134   3.9063  237.714   8.3159  181.930   7.3667  153.877   2.7021  134.609   2.7363 19.26724 3.845634 
1 1 1  -18   11   23 o   21.279   2.6289   5.2827   0.6443   6.7185   1.0291   2.8785   1.7234   25.885   1.9879   16.673   4.8675 9.212067 5.257758 
1 1 1  -18   11   24 o   45.467   1.7604   22.180   1.0163   27.749   1.7818   14.786   2.3654   52.620   1.6930   38.313   3.0870 14.30700 3.520756 
1 1 1  -18   11   25 o   67.507   1.3378   46.429   1.2453   52.752   2.3316   39.180   2.6726   72.547   1.6070   62.466   2.1393 10.08069 2.675606 
1 1 1  -18   11   26 o   30.303   2.2220   9.7703   0.8670   11.787   1.5114   7.0564   2.0337   34.246   2.2067   26.361   3.8574 7.885328 4.443991 
1 1 1  -18   11   27 o   61.037   1.4004   37.387   1.1631   37.202   2.0029   37.644   2.7740   60.899   1.6445   61.175   2.2673 -0.2761230 2.800852 
1 1 1  -18   11   28 o   87.610   1.5458   76.734   1.7933   74.818   2.9460   79.715   4.5834   86.330   1.7063   88.889   2.5782 -2.559555 3.091644 
1 1 1  -18   11   29 o   39.163   1.5307   15.396   0.8313   15.004   1.4807   15.898   1.8954   38.626   1.9167   39.700   2.3872 -1.073177 3.061445 
1 1 1  -18   11   30 o   80.744   1.4395   66.225   1.6248   76.419   3.2102   55.778   3.2901   87.143   1.8419   74.346   2.2127 12.79658 2.879032 
1 1 1  -18   11   31 o   83.315   1.7567   71.268   1.9898   76.471   3.5236   64.518   4.5711   87.046   2.0240   79.584   2.8719 7.461220 3.513435 
1 1 1  -18   11   32 o   59.649   1.4006   36.300   1.1635   28.932   2.3163   43.736   2.3378   53.447   2.1669   65.850   1.7751 -12.40359 2.801144 
1 1 1  -18   11   33 o   54.853   1.3501   30.427   1.0463   30.059   2.1381   30.778   2.0490   54.513   1.9611   55.194   1.8562 -0.6807365 2.700262 
1 1 1  -18   11   34 o   36.725   1.8030   13.777   0.9323   15.824   1.9446   11.892   1.7910   39.368   2.4698   34.082   2.6275 5.286297 3.606018 
1 1 1  -18   11   35 f   10.478   2.9995   0.6332   0.6782   0.7649   1.1704   0.4516   1.6128   10.207   3.9778   10.748   4.4906 -0.5409441 5.999051 
1 1 1  -18   11   36 o   24.739   2.7565   6.4562   0.9239   4.9582   1.5852   8.5494   2.2149   21.252   3.8729   28.226   3.9235 -6.974617 5.513020 
1 1 1  -18   11   37 f   49.102   1.6761   24.690   1.1555   20.453   2.1596   29.565   2.4852   44.562   2.4232   53.643   2.3165 -9.081333 3.352277 
1 1 1  -18   11   38 o   15.834   3.2670   2.8999   0.7739   3.3116   1.6681   2.5436   1.4438   16.789   4.7530   14.880   4.4836 1.909241 6.534029 
1 1 1  -18   11   39 o   16.662   3.5334   3.2738   0.8585   2.6757   1.4131   4.1994   2.1873   15.092   4.4081   18.232   5.5234 -3.139724 7.066771 
1 1 1  -18   11   40 o   41.211   1.7749   17.725   0.9793   17.317   1.6404   18.331   2.4299   40.977   2.0017   41.445   2.9316 -0.4679604 3.549756 
1 1 1  -18   11   41 o   21.059   3.2441   5.3052   0.9124   4.9275   1.5606   5.8368   2.1965   20.644   3.9215   21.474   5.1689 -0.8306313 6.488132 
1 1 1  -18   12    1 o  222.364   2.2388  495.024   7.0391  482.119   13.904  508.256   14.257  219.429   3.1682  225.299   3.1640 -5.869736 4.477565 
1 1 1  -18   12    2 o   24.422   1.7633   6.0288   0.5998   4.8200   1.1981   7.2407   1.2012   21.944   2.7299   26.900   2.2326 -4.956032 3.526594 
1 1 1  -18   12    3 o   55.996   1.2714   30.586   0.9802   42.692   2.3286   21.787   1.6927   65.325   1.7823   46.666   1.8136 18.65913 2.542772 
1 1 1  -18   12    4 o  240.699   2.4818  579.976   8.4424  595.922   17.363  564.885   16.432  243.912   3.5593  237.487   3.4596 6.425690 4.963573 
1 1 1  -18   12    5 o   68.576   1.1992   47.073   1.1615   45.966   2.3716   48.135   2.2764   67.785   1.7494   69.367   1.6408 -1.582420 2.398429 
1 1 1  -18   12    6 o  275.915   3.5723  762.620   19.713  762.620   19.713  ?   ?   275.915   3.5723  ?   ?       ?      ? 
1 1 1  -18   12    7 o   43.314   1.8495   17.872   1.0276   22.524   2.9430   15.375   1.5790   47.427   3.1026   39.200   2.0140 8.227036 3.698991 
1 1 1  -18   12    8 o  165.311   2.1980  265.940   4.5858  302.410   13.130  246.365   7.0472  173.720   3.7790  156.903   2.2457 16.81682 4.395912 
1 1 1  -18   12    9 o  105.544   1.6346  108.930   2.0589  119.270   6.3467  103.966   3.0474  109.142   2.9076  101.947   1.4946 7.195381 3.269226 
1 1 1  -18   12   10 o   61.165   1.5227   32.926   1.0461   50.454   3.8400   26.364   1.4377   70.992   2.7045   51.338   1.4002 19.65403 3.045495 
1 1 1  -18   12   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   12   12 o  131.955   1.7558  170.062   3.1972  211.685   7.6984  140.498   5.4682  145.422   2.6469  118.487   2.3075 26.93484 3.511513 
1 1 1  -18   12   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   12   14 o  165.227   1.9236  273.625   4.4772  278.879   8.5770  267.887   9.3665  166.899   2.5695  163.554   2.8634 3.345154 3.847293 
1 1 1  -18   12   15 o  116.233   1.5866  134.854   2.5982  153.557   5.4927  118.066   4.9306  123.861   2.2173  108.605   2.2699 15.25520 3.173179 
1 1 1  -18   12   16 o   45.526   1.5809   20.555   1.0056   22.963   2.2733   18.644   1.8033   47.893   2.3733   43.160   2.0891 4.733131 3.161748 
1 1 1  -18   12   17 o  136.199   1.6818  185.736   3.2105  224.999   6.7615  150.236   6.1133  149.913   2.2551  122.484   2.4955 27.42899 3.363527 
1 1 1  -18   12   18 o   86.621   1.4402   75.090   1.7602   74.484   3.3792   75.749   3.6741   86.260   1.9587   86.983   2.1120 -0.7225952 2.880467 
1 1 1  -18   12   19 o  148.794   1.8270  218.923   3.7983  268.953   8.5924  179.285   6.8075  163.824   2.6224  133.764   2.5446 30.06050 3.654076 
1 1 1  -18   12   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   12   21 o   84.189   1.5233   70.459   1.7975   79.095   4.0028   63.421   3.2625   88.824   2.2532   79.555   2.0504 9.268913 3.046534 
1 1 1  -18   12   22 o   53.365   1.4890   28.398   1.1182   32.342   2.4146   24.997   2.0828   56.796   2.1257   49.934   2.0856 6.861797 2.977924 
1 1 1  -18   12   23 o   92.249   1.5388   86.416   1.8502   89.988   3.0474   80.895   4.7094   94.775   1.6077   89.723   2.6244 5.052399 3.077695 
1 1 1  -18   12   24 o  162.016   2.2573  272.476   4.6587  297.084   7.6339  233.945   11.953  172.021   2.2189  152.011   3.9317 20.01015 4.514592 
1 1 1  -18   12   25 o   61.984   1.3269   37.507   1.1111   32.830   1.8309   44.725   2.8262   57.230   1.5996   66.738   2.1174 -9.508369 2.653700 
1 1 1  -18   12   26 o   19.308   2.9406   4.2006   0.6994   5.0289   1.0660   2.6204   2.0337   22.356   2.3841   16.261   5.3763 6.095139 5.881179 
1 1 1  -18   12   27 o   69.492   1.5690   49.607   1.4613   54.795   2.5590   42.701   3.4068   73.896   1.7315   65.088   2.6171 8.807426 3.138029 
1 1 1  -18   12   28 o   70.759   1.4970   50.734   1.4241   52.384   2.4361   48.412   3.4283   72.234   1.6862   69.285   2.4741 2.949455 2.994097 
1 1 1  -18   12   29 o  105.414   1.6634  112.779   2.4231  117.974   4.3868  106.368   5.4129  108.262   2.0260  102.567   2.6387 5.695198 3.326787 
1 1 1  -18   12   30 o   61.389   1.4425   38.052   1.2211   38.492   2.1719   37.488   2.7894   61.859   1.7555   60.920   2.2894 0.9383621 2.884979 
1 1 1  -18   12   31 o   78.475   1.4992   61.193   1.5689   57.118   2.5713   67.572   4.0243   75.322   1.7069   81.628   2.4650 -6.305946 2.998302 
1 1 1  -18   12   32 o   12.613   3.1581   1.4797   0.7162   1.8770   1.3793   1.0506   1.4899   13.505   4.4277   11.721   4.5044 1.784361 6.316189 
1 1 1  -18   12   33 o   14.246   3.0586   2.1315   0.7032   2.9338   1.3548   1.2657   1.4623   16.387   4.1318   12.105   4.5110 4.282213 6.117236 
1 1 1  -18   12   34 o   8.7792   2.8850  -1.8434   0.8985  -3.4376   1.7848  -0.2273   1.8094   7.2336   3.5601   10.325   4.5408 -3.091240 5.770053 
1 1 1  -18   12   35 o   47.213   1.5180   22.459   0.9986   17.231   1.8002   28.972   2.2426   41.096   2.1902   53.331   2.1025 -12.23438 3.036043 
1 1 1  -18   12   36 o   9.6255   3.1129  -0.8966   0.9469  -1.0660   1.8186  -0.7127   1.9753   9.2139   4.2450   10.037   4.5542 -0.8232851 6.225853 
1 1 1  -18   12   37 o   18.491   3.0694   3.7798   0.8818   6.4696   1.8985   1.4469   1.6466   24.464   3.8801   12.517   4.7571 11.94695 6.138820 
1 1 1  -18   12   38 o   9.6950   3.0749  -0.7393   0.9175   0.4485   1.5790  -2.3869   2.1903   10.436   4.4059   8.9537   4.2905 1.482703 6.149837 
1 1 1  -18   12   39 o   44.164   1.7473   20.327   1.0883   20.552   2.2794   20.122   2.0828   44.323   2.5714   44.006   2.3665 0.3175354 3.494633 
1 1 1  -18   12   40 o   21.487   3.0047   5.3944   0.8765   5.3944   1.6466   5.3944   1.8739   21.703   3.9386   21.270   4.5388 0.4327412 6.009418 
1 1 1  -18   12   41 o   29.925   3.2163   10.500   1.3467   9.0470   2.4207   12.322   3.0351   27.815   4.3515   32.034   4.7373 -4.219303 6.432548 
1 1 1  -18   13    1 o  280.221   2.6435  786.744   10.475  775.778   20.911  797.752   20.991  278.261   3.7575  282.180   3.7194 -3.918823 5.287024 
1 1 1  -18   13    2 f  179.902   1.8862  323.677   4.7950  306.284   9.3143  342.131   9.8826  174.926   2.6624  184.878   2.6727 -9.952682 3.772485 
1 1 1  -18   13    3 o  260.393   2.5320  679.220   9.3240  680.908   18.748  677.551   18.549  260.713   3.5956  260.073   3.5661 0.6398621 5.064100 
1 1 1  -18   13    4 o   52.285   1.2020   27.119   0.8804   24.462   1.5944   30.394   1.9661   49.451   1.6121   55.119   1.7835 -5.668461 2.404085 
1 1 1  -18   13    5 o  201.568   2.0242  406.258   5.7591  393.062   11.022  420.698   12.061  198.151   2.7813  204.986   2.9418 -6.834427 4.048455 
1 1 1  -18   13    6 o   85.809   1.2902   73.301   1.5587   82.640   3.3577   65.209   2.9092   90.884   1.8472   80.734   1.8017 10.15075 2.580399 
1 1 1  -18   13    7 o  217.160   2.8826  451.437   6.8721  527.235   24.146  421.281   9.6061  229.151   5.2686  205.169   2.3410 23.98177 5.765251 
1 1 1  -18   13    8 o  164.539   2.2658  268.992   4.1875  276.775   13.750  265.583   6.0211  166.152   4.1379  162.926   1.8478 3.226547 4.531693 
1 1 1  -18   13    9 o  141.507   2.1422  202.548   3.4896  194.983   10.856  206.131   5.1425  139.477   3.8918  143.538   1.7913 -4.060944 4.284314 
1 1 1  -18   13   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   13   11 o  233.491   2.4725  544.933   8.1476  582.343   17.145  511.054   15.526  241.104   3.5555  225.878   3.4368 15.22603 4.945000 
1 1 1  -18   13   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   13   13 o   62.778   1.3001   38.596   1.1298   28.806   1.9722   51.726   2.6450   53.656   1.8378   71.900   1.8393 -18.24439 2.600164 
1 1 1  -18   13   14 o  119.949   1.5399  143.989   2.6095  154.331   5.3207  134.034   5.1210  124.177   2.1424  115.721   2.2127 8.456528 3.079877 
1 1 1  -18   13   15 o   72.063   1.3081   52.019   1.3249   51.118   2.8140   52.820   2.5037   71.470   1.9686   72.656   1.7230 -1.186371 2.616114 
1 1 1  -18   13   16 o   63.417   1.4085   39.892   1.2462   44.089   2.8293   36.587   2.2272   66.368   2.1315   60.466   1.8417 5.902004 2.816963 
1 1 1  -18   13   17 o  167.376   1.8930  278.348   4.4480  322.449   9.8058  241.736   8.1408  179.405   2.7329  155.348   2.6202 24.05682 3.786018 
1 1 1  -18   13   18 o   85.050   1.4056   72.310   1.6884   76.631   3.5174   68.321   3.2471   87.489   2.0102   82.612   1.9653 4.877594 2.811281 
1 1 1  -18   13   19 o  160.636   1.9714  245.927   4.2785  356.524   11.102  176.581   6.9611  188.542   2.9442  132.730   2.6223 55.81229 3.942711 
1 1 1  -18   13   20 o   82.432   1.3681   67.549   1.5806   82.317   3.4652   55.164   2.9061   90.655   1.9112   74.209   1.9581 16.44610 2.736182 
1 1 1  -18   13   21 o   49.899   1.4404   24.805   1.0110   27.842   2.1995   22.223   1.8708   52.706   2.0866   47.093   1.9863 5.612671 2.880893 
1 1 1  -18   13   22 o   36.862   1.7412   13.691   0.9026   14.786   1.7603   12.540   1.8524   38.388   2.2927   35.335   2.6212 3.053165 3.482420 
1 1 1  -18   13   23 o   79.020   1.4119   63.982   1.5178   73.003   2.7679   53.029   3.3608   85.360   1.6213   72.680   2.3120 12.68031 2.823832 
1 1 1  -18   13   24 o   28.133   2.5633   9.8341   0.7423   13.729   1.2319   3.9291   1.8678   37.009   1.6643   19.258   4.8490 17.75119 5.126657 
1 1 1  -18   13   25 o   58.735   1.4478   34.671   1.1824   34.959   2.1443   34.317   2.6358   59.032   1.8162   58.437   2.2552 0.5949860 2.895599 
1 1 1  -18   13   26 o   49.491   1.6939   25.896   1.0812   30.861   1.8739   19.123   2.5559   55.464   1.6893   43.518   2.9366 11.94508 3.387813 
1 1 1  -18   13   27 o   64.712   1.6077   42.869   1.3196   44.992   2.1197   39.368   3.4959   66.975   1.5824   62.448   2.7991 4.526806 3.215415 
1 1 1  -18   13   28 o   73.480   1.6731   54.936   1.6187   56.866   2.6941   52.030   4.0550   75.237   1.7904   71.723   2.8269 3.514191 3.346192 
1 1 1  -18   13   29 o   60.301   1.5019   37.272   1.2287   40.984   2.1903   32.529   2.7986   63.859   1.7150   56.743   2.4660 7.116611 3.003738 
1 1 1  -18   13   30 o   68.474   1.6822   47.558   1.5023   48.021   2.4515   46.823   3.8799   69.078   1.7744   67.870   2.8584 1.208481 3.364344 
1 1 1  -18   13   31 o   22.361   3.1337   5.5520   0.8258   6.0488   1.2534   4.5926   2.4207   24.402   2.5682   20.321   5.7170 4.080679 6.267379 
1 1 1  -18   13   32 o   53.035   1.8813   28.862   1.3279   29.605   2.2364   27.777   3.2686   54.086   2.0675   51.985   3.1438 2.100468 3.762687 
1 1 1  -18   13   33 o   60.942   1.9607   37.012   1.5958   32.824   2.5928   43.715   4.1503   56.820   2.2816   65.064   3.1894 -8.243885 3.921434 
1 1 1  -18   13   34 o   35.395   1.9044   12.831   0.9464   13.308   2.0552   12.423   1.7541   35.946   2.8587   34.845   2.5170 1.101482 3.808882 
1 1 1  -18   13   35 o   34.896   1.7822   12.577   0.8660   15.643   1.7940   9.7167   1.6742   39.109   2.2936   30.683   2.7283 8.426561 3.564346 
1 1 1  -18   13   36 o   31.014   1.8930   9.8650   0.8208   7.7998   1.5022   12.352   1.8094   27.442   2.7370   34.586   2.6158 -7.144154 3.785974 
1 1 1  -18   13   37 o   29.647   2.2957   9.1833   0.9100   8.6354   1.5053   10.021   2.3009   28.838   2.6098   30.456   3.7774 -1.617939 4.591311 
1 1 1  -18   13   38 o   9.1818   2.8114  -0.1997   0.7005  -1.1366   1.3271   0.8479   1.4838   7.4558   3.4977   10.908   4.4024 -3.452075 5.622699 
1 1 1  -18   13   39 o   23.781   2.5932   6.2927   0.8097   6.6632   1.4223   5.8030   1.8801   25.137   2.8292   22.426   4.3468 2.710583 5.186436 
1 1 1  -18   13   40 o   32.447   2.1578   11.294   0.9813   9.1976   1.8678   13.615   2.0675   29.164   3.2022   35.731   2.8931 -6.566959 4.315568 
1 1 1  -18   14    1 f  273.075   2.7323  745.889   10.518  777.139   22.312  718.021   19.897  278.454   4.0064  267.696   3.7164 10.75806 5.464682 
1 1 1  -18   14    2 o  105.798   1.4836  111.949   2.2171  113.830   4.5865  110.189   4.2916  106.656   2.1501  104.940   2.0448 1.716019 2.967184 
1 1 1  -18   14    3 o   23.979   2.4123   6.0600   0.7517   3.6987   1.4838   8.4849   1.5237   18.844   4.0533   29.115   2.6167 -10.27065 4.824544 
1 1 1  -18   14    4 o  245.501   2.4983  603.906   8.6709  613.576   17.203  594.078   17.483  247.490   3.4755  243.512   3.5897 3.978149 4.996533 
1 1 1  -18   14    5 o  205.061   2.2219  421.111   6.4433  420.556   12.955  421.659   12.819  204.925   3.1608  205.197   3.1237 -0.2720032 4.443888 
1 1 1  -18   14    6 o   94.730   1.4153   89.122   1.8685   96.577   4.2424   83.254   3.3393   98.240   2.1592   91.221   1.8303 7.018761 2.830597 
1 1 1  -18   14    7 o  189.195   2.3091  357.871   5.6758  361.289   14.911  355.771   9.1638  189.855   3.9271  188.535   2.4303 1.320190 4.618225 
1 1 1  -18   14    8 o   48.751   2.0221   21.641   1.0095   28.874   4.0151   19.212   1.3486   53.678   3.7400   43.824   1.5387 9.853809 4.044142 
1 1 1  -18   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   14   10 o  110.687   2.6511  115.849   3.0410  138.916   11.566  107.621   4.1257  117.663   4.9149  103.712   1.9890 13.95087 5.302141 
1 1 1  -18   14   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   14   12 o  194.759   2.1101  373.760   5.6563  426.246   13.554  336.169   9.7075  206.274   3.2854  183.243   2.6488 23.03084 4.220153 
1 1 1  -18   14   13 o  126.440   1.5555  159.552   2.7680  168.060   5.9535  152.159   5.1732  129.576   2.2973  123.304   2.0978 6.272324 3.110988 
1 1 1  -18   14   14 o   45.151   1.7452   0.0000   0.0000  ?   ?    20.398   1.5759  ?   ?    45.151   1.7452      ?      ? 
1 1 1  -18   14   15 o   61.179   1.3825   37.212   1.1082   38.554   2.8907   36.379   1.7971   62.058   2.3291   60.301   1.4901 1.756443 2.764976 
1 1 1  -18   14   16 f   63.084   1.2322   39.565   1.0880   42.971   2.4269   36.796   1.9722   65.527   1.8518   60.642   1.6261 4.885002 2.464453 
1 1 1  -18   14   17 f  197.484   2.2312  383.793   6.0748  448.951   14.555  337.118   10.426  211.555   3.4400  183.412   2.8423 28.14233 4.462362 
1 1 1  -18   14   18 o  125.730   1.7627  157.481   3.1105  171.230   6.8444  146.027   5.7016  130.719   2.6180  120.740   2.3611 9.979424 3.525436 
1 1 1  -18   14   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   14   20 o  139.381   1.8145  190.867   3.5087  248.432   8.2022  147.834   6.1317  157.361   2.6062  121.401   2.5254 35.95988 3.629019 
1 1 1  -18   14   21 o   40.790   1.4777   16.506   0.8395   18.429   1.9231   15.016   1.4899   42.870   2.2429   38.711   1.9244 4.158733 2.955337 
1 1 1  -18   14   22 o   47.129   1.6601   22.255   1.0964   21.787   2.0214   22.810   2.3962   46.601   2.1688   47.656   2.5140 -1.055153 3.320242 
1 1 1  -18   14   23 o   44.792   1.5337   20.715   0.9113   23.378   1.5882   17.129   2.1381   48.301   1.6441   41.283   2.5896 7.018330 3.067402 
1 1 1  -18   14   24 f   73.109   1.3920   54.161   1.3620   56.516   2.3224   50.823   3.2932   75.097   1.5463   71.121   2.3152 3.975945 2.784082 
1 1 1  -18   14   25 o   71.805   1.3939   52.737   1.3747   67.387   2.7587   38.185   2.7402   81.971   1.6827   61.639   2.2228 20.33275 2.787897 
1 1 1  -18   14   26 o   91.271   1.5397   82.979   1.8939   79.506   3.1734   88.120   4.6971   89.005   1.7827   93.536   2.5108 -4.531258 3.079335 
1 1 1  -18   14   27 f   28.464   2.3686   7.9120   0.9048   6.6171   1.4653   10.002   2.3654   25.588   2.8633   31.339   3.7739 -5.750994 4.737163 
1 1 1  -18   14   28 o   60.758   1.6235   37.527   1.3160   38.922   2.2303   35.518   3.2102   62.240   1.7917   59.276   2.7079 2.963673 3.246945 
1 1 1  -18   14   29 o   63.578   1.6126   40.793   1.4247   40.725   2.5713   40.876   3.1949   63.583   2.0220   63.574   2.5127 0.8998871E-02 3.225249 
1 1 1  -18   14   30 o   23.685   2.7208   5.2910   0.8183   3.1887   1.2411   9.3604   2.4023   17.288   3.6972   30.083   3.9928 -12.79508 5.441698 
1 1 1  -18   14   31 f   25.764   2.8089   6.6710   0.9617   5.7661   1.5452   8.1623   2.5467   23.693   3.2609   27.836   4.5745 -4.142363 5.617786 
1 1 1  -18   14   32 o   43.731   1.9146   19.504   1.1161   19.418   1.8647   19.633   2.7802   43.783   2.1295   43.680   3.1824 0.1022682 3.829155 
1 1 1  -18   14   33 o   47.126   1.4970   22.565   0.9922   26.044   2.0429   19.280   1.9292   50.694   2.0149   43.557   2.2146 7.137516 2.994038 
1 1 1  -18   14   34 o   27.931   2.1813   8.1630   0.8017   8.4787   1.3394   7.6923   1.9968   28.823   2.3235   27.040   3.6923 1.782707 4.362563 
1 1 1  -18   14   35 o   49.332   1.6459   24.968   1.1441   23.759   2.3562   26.109   2.2241   48.108   2.4489   50.557   2.1996 -2.449856 3.291721 
1 1 1  -18   14   36 o   32.645   2.1785   11.072   0.9951   13.744   2.1627   8.7951   1.8432   36.319   2.9773   28.971   3.1811 7.348082 4.357077 
1 1 1  -18   14   37 o   17.039   3.2534   3.3958   0.8404   4.4913   1.6159   2.2088   1.7510   19.895   4.1923   14.184   4.9763 5.711070 6.506841 
1 1 1  -18   14   38 o   16.197   3.5013   3.1371   0.8822   2.7679   2.0244   3.4222   1.5636   15.341   5.3538   17.052   4.5136 -1.710280 7.002503 
1 1 1  -18   14   39 o   37.566   2.2146   15.205   1.1594   12.721   2.3562   17.612   2.2825   34.271   3.4376   40.861   2.7930 -6.589348 4.429208 
1 1 1  -18   14   40 o   43.105   2.1179   19.911   1.2906   19.142   2.5375   20.708   2.6266   42.250   3.0029   43.960   2.9874 -1.710316 4.235862 
1 1 1  -18   15    1 o  246.972   2.5632  611.045   8.9502  590.880   17.667  631.750   18.140  242.842   3.6376  251.103   3.6121 -8.261429 5.126318 
1 1 1  -18   15    2 o  188.315   1.9594  354.919   5.2069  357.909   10.853  352.161   10.009  189.069   2.8702  187.561   2.6681 1.508728 3.918775 
1 1 1  -18   15    3 o  248.894   2.4797  620.655   8.7244  593.439   17.283  648.397   17.618  243.378   3.5507  254.410   3.4625 -11.03172 4.959453 
1 1 1  -18   15    4 o   47.185   1.2576   22.280   0.8386   21.108   1.6620   23.473   1.6927   45.932   1.8091   48.438   1.7473 -2.506153 2.515137 
1 1 1  -18   15    5 f  109.464   1.4891  119.468   2.2977  107.895   4.3315  132.544   4.8937  103.838   2.0857  115.089   2.1261 -11.25039 2.978297 
1 1 1  -18   15    6 o  179.747   2.6013  324.872   6.2003  318.299   15.514  329.247   10.328  178.154   4.3540  181.341   2.8477 -3.186356 5.202542 
1 1 1  -18   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   15    9 o  109.943   2.6881  112.842   3.1216  141.257   11.744  102.556   4.2516  118.647   4.9492  101.238   2.0998 17.40884 5.376257 
1 1 1  -18   15   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   15   11 o  175.840   1.9722  305.363   4.7159  335.865   11.572  284.384   7.9595  183.118   3.1598  168.561   2.3610 14.55734 3.944437 
1 1 1  -18   15   12 o  174.654   1.8776  300.120   4.5270  348.868   10.789  264.877   7.7998  186.642   2.8903  162.667   2.3975 23.97435 3.755192 
1 1 1  -18   15   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   15   14 o  311.029   3.0139  965.599   13.151  1043.45   28.969  900.873   24.084  322.387   4.4929  299.671   4.0185 22.71625 6.027793 
1 1 1  -18   15   15 o  130.630   1.7097  167.721   3.0530  192.110   7.4680  150.857   5.1640  138.495   2.6961  122.765   2.1032 15.73026 3.419446 
1 1 1  -18   15   16 o   95.898   1.4250   92.479   1.9069   87.309   4.1226   96.928   3.5482   93.383   2.2074   98.412   1.8027 -5.029167 2.849950 
1 1 1  -18   15   17 o   32.388   1.7563   10.835   0.7621   8.5709   1.7172   12.641   1.3701   29.240   2.9364   35.536   1.9278 -6.295509 3.512692 
1 1 1  -18   15   18 o  174.872   2.0556  302.796   5.0161  351.390   11.465  264.997   8.9180  187.160   3.0628  162.583   2.7426 24.57784 4.111283 
1 1 1  -18   15   19 o  113.590   1.5307  128.208   2.4403  150.328   5.3791  109.839   4.4667  122.480   2.1959  104.701   2.1331 17.77930 3.061371 
1 1 1  -18   15   20 o  108.229   1.5289  117.432   2.3392  122.100   4.7063  112.819   4.6510  110.371   2.1320  106.087   2.1921 4.284401 3.057898 
1 1 1  -18   15   21 o   43.681   1.3485   19.158   0.8306   20.137   1.6251   18.134   1.6988   44.830   1.8125   42.533   1.9971 2.296890 2.696923 
1 1 1  -18   15   22 o   71.886   1.4468   51.906   1.4658   57.846   2.9768   46.144   2.8877   75.952   1.9596   67.820   2.1289 8.132240 2.893524 
1 1 1  -18   15   23 o   57.485   1.3662   33.201   1.0772   33.537   1.8924   32.757   2.5006   57.848   1.6356   57.122   2.1888 0.7259293 2.732428 
1 1 1  -18   15   24 o   17.273   2.6021   3.0909   0.6132   2.3654   1.1059   3.9936   1.3763   14.989   3.7053   19.556   3.6544 -4.566178 5.204228 
1 1 1  -18   15   25 o   96.057   1.6948   95.378   2.0743  103.238   3.3884   82.972   5.3483  101.452   1.6700   90.662   2.9496 10.79074 3.389539 
1 1 1  -18   15   26 o   52.998   1.4214   28.984   1.0054   32.775   1.7695   23.995   2.3286   57.171   1.5475   48.825   2.3846 8.345318 2.842730 
1 1 1  -18   15   27 o  124.239   1.8262  157.590   3.0832  168.017   5.4374  143.935   7.1209  129.230   2.1038  119.248   2.9858 9.982635 3.652476 
1 1 1  -18   15   28 o   24.626   2.7553   6.3002   0.8928   6.3130   1.5299   6.2822   2.1443   24.944   3.0666   24.308   4.5785 0.6366978 5.510590 
1 1 1  -18   15   29 o   31.015   2.5142   10.753   0.9281   13.526   1.5944   6.8905   2.2211   36.615   2.1772   25.415   4.5325 11.19961 5.028331 
1 1 1  -18   15   30 o   45.806   1.9391   21.379   1.1792   21.538   1.9661   21.141   2.9460   46.172   2.1291   45.441   3.2416 0.7308502 3.878290 
1 1 1  -18   15   31 o   57.348   1.6757   34.011   1.2974   37.466   2.2979   29.531   2.9798   60.914   1.8861   53.782   2.7703 7.132374 3.351414 
1 1 1  -18   15   32 f   60.295   1.4145   36.368   1.1883   32.618   2.1074   41.217   2.7249   56.822   1.8544   63.768   2.1365 -6.946030 2.829042 
1 1 1  -18   15   33 o   36.309   2.0253   13.458   1.0134   12.832   1.7695   14.297   2.3716   35.446   2.4960   37.171   3.1901 -1.724735 4.050512 
1 1 1  -18   15   34 o   48.662   2.0213   24.633   1.2680   25.227   2.0582   23.679   3.3024   49.802   2.0664   47.523   3.4745 2.278610 4.042579 
1 1 1  -18   15   35 o   22.093   3.5373   5.2906   0.9814   4.3315   1.4991   7.1086   2.8416   19.832   3.9190   24.354   5.8899 -4.521412 7.074594 
1 1 1  -18   15   36 o   17.572   3.1589   3.5761   0.8021   4.4083   1.2595   2.1166   2.2088   20.527   3.0680   14.617   5.5229 5.909970 6.317809 
1 1 1  -18   15   37 o   16.001   3.2704   2.9822   0.7975   3.5144   1.4961   2.3747   1.7080   17.486   4.3017   14.516   4.9271 2.970009 6.540725 
1 1 1  -18   15   38 o   21.341   3.0220   5.2179   0.8946   3.5912   1.6681   7.0994   1.9292   17.311   4.6983   25.370   3.8022 -8.058340 6.044083 
1 1 1  -18   15   39 o   32.180   2.3593   11.189   1.0453   10.973   1.8432   11.471   2.4146   32.148   2.8667   32.212   3.7480 -0.6331253E-01 4.718651 
1 1 1  -18   15   40 o   25.153   3.4099   7.6809   1.1693   8.5156   2.1965   6.7307   2.5006   27.429   4.0039   22.876   5.5208 4.553946 6.819799 
1 1 1  -18   16    1 o  111.415   1.4041  122.937   2.1779  136.811   4.9951  112.211   3.8615  116.926   2.1360  105.903   1.8231 11.02309 2.808250 
1 1 1  -18   16    2 o  151.992   1.6566  230.745   3.5545  214.889   6.7983  248.119   7.4496  146.531   2.3198  157.451   2.3657 -10.91995 3.313259 
1 1 1  -18   16    3 o   10.482   2.7811   0.6509   0.5927  -0.1075   1.2073   1.3824   1.1643   8.8262   3.7936   12.138   4.0679 -3.311556 5.562287 
1 1 1  -18   16    4 o  245.500   2.3685  603.446   8.2137  613.389   16.973  594.121   15.916  247.448   3.4296  243.551   3.2675 3.897568 4.736918 
1 1 1  -18   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   16    8 o  134.785   2.5345  183.576   3.8591  177.866   12.337  186.175   5.6156  133.165   4.6323  136.405   2.0584 -3.240509 5.069041 
1 1 1  -18   16    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   16   10 f  140.483   2.3887  197.159   4.1000  199.538   11.913  195.911   6.2515  141.054   4.2229  139.911   2.2341 1.142914 4.777466 
1 1 1  -18   16   11 o  223.283   2.3189  491.404   7.1065  557.881   17.151  444.371   12.134  235.920   3.6349  210.647   2.8803 25.27313 4.637732 
1 1 1  -18   16   12 o  214.489   2.2108  457.705   6.6367  499.802   14.822  423.573   12.018  223.333   3.3184  205.645   2.9219 17.68796 4.421516 
1 1 1  -18   16   13 o  130.677   2.3837  170.954   6.2300  170.954   6.2300  ?   ?   130.677   2.3837  ?   ?       ?      ? 
1 1 1  -18   16   14 f  138.153   1.6146  190.084   3.1355  207.271   6.8383  175.531   5.7907  143.884   2.3763  132.422   2.1865 11.46228 3.229154 
1 1 1  -18   16   15 o   51.424   1.2062   26.283   0.8718   30.404   1.9016   22.794   1.6097   55.120   1.7249   47.727   1.6864 7.392803 2.412314 
1 1 1  -18   16   16 o  106.011   1.5423  108.943   2.2052  133.742   5.6678   93.149   3.6096  115.553   2.4525   96.468   1.8709 19.08517 3.084605 
1 1 1  -18   16   17 o   94.074   1.4813   88.519   1.9619   90.412   4.1779   86.842   3.6987   95.015   2.1986   93.133   1.9857 1.881874 2.962549 
1 1 1  -18   16   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   16   19 o   90.304   1.4349   79.765   1.7933  103.056   4.2609   62.838   3.0966  101.410   2.1008   79.198   1.9550 22.21184 2.869715 
1 1 1  -18   16   20 o   53.701   1.4147   28.148   1.0468   35.457   2.5375   23.015   1.7818   59.473   2.1333   47.930   1.8587 11.54303 2.829461 
1 1 1  -18   16   21 o   78.184   1.3848   60.443   1.5025   69.043   3.5051   53.990   2.6296   82.968   2.1123   73.399   1.7913 9.568954 2.769628 
1 1 1  -18   16   22 o   74.120   1.5827   54.555   1.6194   50.682   2.8170   59.793   3.8093   71.088   1.9814   77.152   2.4687 -6.064430 3.165457 
1 1 1  -18   16   23 o   20.074   2.2470   4.2048   0.5817   1.4131   1.0076   8.0179   1.3763   11.905   3.7762   28.243   2.4364 -16.33841 4.494016 
1 1 1  -18   16   24 o   76.276   1.5371   60.272   1.5779   71.713   2.8907   46.522   3.4744   84.562   1.7092   67.990   2.5551 16.57242 3.074103 
1 1 1  -18   16   25 o   58.749   1.4321   35.017   1.1305   36.627   1.9415   32.772   2.7064   60.432   1.6063   57.065   2.3713 3.366993 2.864198 
1 1 1  -18   16   26 o   80.276   1.4920   65.316   1.5261   66.847   2.4392   62.758   4.0765   81.650   1.4937   78.902   2.5833 2.747864 2.984045 
1 1 1  -18   16   27 o   78.861   1.4587   62.088   1.5822   59.124   2.7464   66.116   3.7325   76.717   1.7899   81.005   2.3038 -4.288498 2.917466 
1 1 1  -18   16   28 o   32.754   2.1812   10.929   0.9409   11.044   1.5544   10.752   2.3839   33.080   2.3495   32.427   3.6757 0.6532288 4.362444 
1 1 1  -18   16   29 o   50.742   1.8807   26.620   1.2894   29.556   2.2948   22.856   2.9430   54.125   2.1199   47.358   3.1072 6.767345 3.761420 
1 1 1  -18   16   30 o   28.805   2.7867   9.2948   0.9551   11.179   1.6005   6.5065   2.3685   33.209   2.4098   24.400   5.0254 8.808565 5.573307 
1 1 1  -18   16   31 o   55.800   1.8927   31.578   1.4336   30.643   2.4422   32.907   3.4714   54.977   2.2211   56.623   3.0653 -1.646187 3.785447 
1 1 1  -18   16   32 o   39.894   1.7712   16.424   0.9603   17.587   1.6988   14.911   2.2088   41.668   2.0385   38.119   2.8972 3.548447 3.542489 
1 1 1  -18   16   33 o   32.904   2.1883   10.877   0.9614   9.6000   1.5606   12.927   2.5037   30.634   2.5471   35.174   3.5590 -4.539961 4.376567 
1 1 1  -18   16   34 o   19.201   3.8938   4.1638   1.0603   3.5697   1.7357   5.0964   2.7249   17.739   4.7828   20.662   6.1460 -2.922869 7.787652 
1 1 1  -18   16   35 o   20.738   3.1319   4.9649   0.9202   6.9059   1.7725   2.8692   1.9139   25.549   3.4689   15.927   5.2155 9.621573 6.263774 
1 1 1  -18   16   36 o   14.792   3.8088   2.1781   0.9959   2.5805   1.4807   1.3517   3.0413   15.087   4.5393   14.498   6.1173 0.5890789 7.617519 
1 1 1  -18   16   37 o   44.937   1.9746   21.278   1.2388   22.936   2.3470   19.424   2.6235   47.007   2.4964   42.868   3.0600 4.139668 3.949133 
1 1 1  -18   16   38 o   35.555   2.9244   13.954   1.3713   13.056   2.2364   15.378   3.5451   34.873   3.2065   36.237   4.8916 -1.363190 5.848851 
1 1 1  -18   16   39 o   10.913   3.3145   0.5160   0.9041   0.5038   2.0828   0.5253   1.5974   11.394   4.9411   10.432   4.4192 0.9618607 6.628964 
1 1 1  -18   16   40 f   28.554   4.6410   11.508   1.8507   9.6369   3.8185   13.268   3.5912   25.214   7.2083   31.895   5.8478 -6.681414 9.282041 
1 1 1  -18   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   17    5 o   54.997   3.4073   30.296   3.7478   30.296   3.7478  ?   ?    54.997   3.4073  ?   ?       ?      ? 
1 1 1  -18   17    6 o  262.680   3.3062  692.756   10.327  690.260   31.049  694.001   15.474  262.081   5.9235  263.279   2.9386 -1.197754 6.612358 
1 1 1  -18   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   17    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   17    9 o  166.317   2.3532  281.165   4.6053  265.457   13.812  289.023   6.9089  162.686   4.2449  169.949   2.0326 -7.262344 4.706458 
1 1 1  -18   17   10 o  297.297   3.6569  866.639   13.840  971.062   38.876  808.912   21.492  310.540   6.2594  284.053   3.7830 26.48691 7.313824 
1 1 1  -18   17   11 o  189.477   1.9949  359.376   5.3328  363.795   11.151  355.326   10.221  190.582   2.9256  188.372   2.7129 2.210510 3.989832 
1 1 1  -18   17   12 o  163.083   1.8599  266.046   4.2761  272.081   9.0225  260.610   8.1285  164.830   2.7369  161.335   2.5191 3.494202 3.719769 
1 1 1  -18   17   13 o   86.878   1.3277   75.369   1.6012   76.987   3.6280   74.090   2.8662   87.704   2.0683   86.051   1.6654 1.652672 2.655469 
1 1 1  -18   17   14 o  203.651   2.1830  415.543   6.2763  418.440   13.025  412.849   12.113  204.322   3.1874  202.981   2.9837 1.340637 4.366067 
1 1 1  -18   17   15 o   45.001   1.2728   20.086   0.8022   24.588   1.7725   16.365   1.4653   49.566   1.7881   40.436   1.8119 9.130131 2.545636 
1 1 1  -18   17   16 o   73.648   2.0423   47.187   1.5488   72.164   6.3437   39.119   2.0490   84.776   3.7414   62.521   1.6387 22.25592 4.084538 
1 1 1  -18   17   17 o   40.093   2.2795   0.0000   0.0000  ?   ?    16.103   1.8278  ?   ?    40.093   2.2795      ?      ? 
1 1 1  -18   17   18 o  120.436   1.6401  142.895   2.7431  170.407   6.4205  122.373   4.7892  130.365   2.4625  110.507   2.1669 19.85738 3.280176 
1 1 1  -18   17   19 o   65.644   1.4135   42.937   1.2715   44.848   3.0136   41.543   2.1995   66.882   2.2529   64.406   1.7076 2.476517 2.826930 
1 1 1  -18   17   20 o   30.013   2.0388   9.1040   0.7692   8.8658   2.1105   9.2406   1.2104   29.663   3.5573   30.362   1.9932 -0.6988297 4.077697 
1 1 1  -18   17   21 o   32.832   2.0485   11.577   0.8469   7.9288   2.0244   14.202   1.4561   28.029   3.6114   37.635   1.9345 -9.606773 4.096902 
1 1 1  -18   17   22 o   34.443   1.9133   12.543   0.8614   8.7521   1.9323   15.593   1.5544   29.458   3.2797   39.428   1.9712 -9.969465 3.826527 
1 1 1  -18   17   23 o   37.589   1.5722   14.758   0.7882   18.291   1.4592   10.608   1.7142   42.711   1.7082   32.466   2.6399 10.24443 3.144393 
1 1 1  -18   17   24 o   30.592   2.1281   9.3477   0.9038   8.5739   1.5913   10.365   2.0920   29.168   2.7279   32.016   3.2672 -2.848059 4.256271 
1 1 1  -18   17   25 o   54.473   1.2353   30.166   0.9290   33.494   1.7234   26.275   2.0152   57.801   1.4908   51.146   1.9701 6.655006 2.470579 
1 1 1  -18   17   26 o   73.570   1.3289   54.710   1.3668   58.942   2.5928   49.991   2.8907   76.630   1.6917   70.510   2.0499 6.120224 2.657815 
1 1 1  -18   17   27 o   72.141   1.4299   52.676   1.4260   55.118   2.5835   49.668   3.1826   74.074   1.7439   70.208   2.2665 3.866142 2.859792 
1 1 1  -18   17   28 o   22.629   2.3205   5.1961   0.7275   5.0166   1.2902   5.4282   1.6681   22.230   2.9020   23.029   3.6218 -0.7985096 4.641032 
1 1 1  -18   17   29 o   13.912   3.5810   1.6326   0.9345   2.2917   1.5974   0.7035   2.2518   14.868   4.7587   12.955   5.3526 1.912632 7.162067 
1 1 1  -18   17   30 o   56.294   1.6853   31.425   1.2442   29.009   1.9907   35.451   3.3178   53.629   1.8559   58.959   2.8136 -5.330170 3.370586 
1 1 1  -18   17   31 o   50.904   1.9097   25.698   1.2664   23.301   2.0029   29.820   3.4437   47.976   2.0875   53.832   3.1985 -5.856647 3.819444 
1 1 1  -18   17   32 o   19.509   3.2848   4.1715   0.9125   2.6020   1.6804   6.0365   1.9968   15.501   4.8710   23.517   4.4083 -8.015841 6.569652 
1 1 1  -18   17   33 o   33.704   2.6020   12.524   1.0720   14.257   1.7388   9.7382   2.7955   37.386   2.3254   30.023   4.6556 7.362591 5.204062 
1 1 1  -18   17   34 o   15.446   3.8500   2.4095   0.9349   1.9415   1.4039   3.3423   2.7986   13.502   4.4669   17.389   6.2719 -3.887416 7.699991 
1 1 1  -18   17   35 o   25.418   3.6063   7.5289   1.1011   7.9473   1.6896   6.7461   3.1611   27.581   3.0630   23.256   6.5299 4.325636 7.212588 
1 1 1  -18   17   36 o   17.301   3.3023   3.4450   0.9361   4.8476   1.4162   0.7096   2.7617   21.369   3.3136   13.233   5.7133 8.136678 6.604664 
1 1 1  -18   17   37 o   17.287   4.0423   3.4586   1.0226   3.1273   1.4838   4.1933   3.2901   16.399   4.4224   18.175   6.7678 -1.775692 8.084567 
1 1 1  -18   17   38 o   11.294   3.4668   0.0338   0.9942   1.1551   1.4070  -2.6665   3.3884   11.329   4.3722   11.259   5.3812 0.6919098E-01 6.933510 
1 1 1  -18   17   39 o   44.026   2.3871   20.861   1.2299   20.383   1.8278   21.845   3.7601   44.409   2.0580   43.643   4.3078 0.7657433 4.774126 
1 1 1  -18   17   40 o   30.356   3.7991   11.819   1.5421   13.584   2.8907   9.7997   3.3055   34.189   4.2276   26.524   6.3135 7.664667 7.598232 
1 1 1  -18   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   18    2 o  189.706   1.9737  360.483   5.2839  354.628   10.915  365.976   10.242  188.204   2.8997  191.208   2.6782 -3.004196 3.947330 
1 1 1  -18   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   18    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   18    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   18    7 o   14.325   3.2048   1.8954   0.6890   0.7434   2.3040   2.3869   0.9830   13.512   5.4725   15.137   3.3368 -1.624821 6.409616 
1 1 1  -18   18    8 o  123.659   1.9091  152.022   2.8409  156.463   8.4879  149.788   4.2701  124.962   3.3962  122.356   1.7449 2.605949 3.818255 
1 1 1  -18   18    9 f   87.825   1.7789   75.831   1.7163   80.711   5.8614   73.811   2.4269   89.753   3.2653   85.898   1.4127 3.855003 3.557764 
1 1 1  -18   18   10 o  235.229   3.0487  545.383   8.2646  582.758   26.524  528.467   12.005  240.721   5.5092  229.737   2.6128 10.98352 6.097408 
1 1 1  -18   18   11 o  248.560   2.5604  617.436   8.9364  647.427   19.461  591.971   16.524  254.086   3.8296  243.033   3.3996 11.05270 5.120868 
1 1 1  -18   18   12 f  128.458   1.6075  163.773   2.8543  176.621   6.6601  154.137   4.9951  132.814   2.5073  124.101   2.0125 8.713112 3.215075 
1 1 1  -18   18   13 o  192.062   2.0318  369.191   5.4950  376.375   11.680  362.809   10.377  193.807   3.0132  190.317   2.7263 3.489792 4.063531 
1 1 1  -18   18   14 o  244.897   2.3973  597.886   8.2503  660.943   18.057  544.837   15.191  256.688   3.5173  233.106   3.2584 23.58247 4.794672 
1 1 1  -18   18   15 o  101.412   1.5523  101.401   2.1190  111.787   5.3299   94.547   3.5174  105.634   2.5228   97.190   1.8096 8.444054 3.104694 
1 1 1  -18   18   16 o  125.358   1.7453  157.017   3.0668  163.138   6.7215  151.880   5.6402  127.582   2.6342  123.135   2.2903 4.447418 3.490595 
1 1 1  -18   18   17 o  174.400   3.5291   0.0000   0.0000  ?   ?   305.707   12.309  ?   ?   174.400   3.5291      ?      ? 
1 1 1  -18   18   18 o  166.070   1.9898  274.102   4.6235  312.137   10.408  243.702   8.3190  176.300   2.9518  155.839   2.6691 20.46077 3.979569 
1 1 1  -18   18   19 o   75.124   1.4216   56.123   1.4878   60.955   3.3853   52.335   2.6542   77.973   2.1708   72.276   1.8362 5.696907 2.843251 
1 1 1  -18   18   20 o   46.064   1.4771   20.404   0.8722   24.859   2.4791   17.987   1.3455   49.754   2.4913   42.375   1.5877 7.379772 2.954234 
1 1 1  -18   18   21 o   45.694   1.4851   19.695   0.9073   29.442   2.4330   13.898   1.4469   54.160   2.2462   37.228   1.9433 16.93196 2.970135 
1 1 1  -18   18   22 o   27.168   2.0740   6.5016   0.7014   13.268   2.1750   3.2809   1.0353   36.285   2.9970   18.050   2.8678 18.23588 4.148094 
1 1 1  -18   18   23 o   39.936   1.5177   15.605   0.8282   13.360   1.3885   18.924   2.0521   36.488   1.9028   43.384   2.3650 -6.896366 3.035430 
1 1 1  -18   18   24 o   35.947   1.7045   13.285   0.8353   15.271   1.5360   10.918   1.8309   38.993   1.9696   32.900   2.7825 6.093510 3.409070 
1 1 1  -18   18   25 f   54.512   1.3997   30.029   1.0691   32.809   2.0613   27.034   2.2211   57.170   1.8028   51.854   2.1416 5.315720 2.799392 
1 1 1  -18   18   26 o   65.506   1.5421   43.488   1.3100   44.455   2.1320   41.948   3.3976   66.556   1.6016   64.456   2.6356 2.099411 3.084103 
1 1 1  -18   18   27 o   13.666   3.3513   1.6415   0.8197   2.3378   1.3609   0.5868   2.0613   14.903   4.3172   12.429   5.1269 2.473792 6.702539 
1 1 1  -18   18   28 o   78.111   1.6074   60.149   1.6415   55.379   2.6143   68.198   4.4114   74.199   1.7617   82.022   2.6891 -7.823006 3.214801 
1 1 1  -18   18   29 o   61.541   1.5139   38.404   1.2647   39.119   2.1873   37.423   2.9983   62.327   1.7547   60.755   2.4675 1.572063 3.027776 
1 1 1  -18   18   30 o   15.544   3.7044   2.4005   0.9606   2.9153   1.5206   1.5176   2.6081   16.358   4.5065   14.730   5.8807 1.628252 7.408859 
1 1 1  -18   18   31 o   20.596   3.3716   4.9590   0.9453   6.2822   1.4838   2.6358   2.6051   24.738   2.9990   16.454   6.0396 8.284088 6.743167 
1 1 1  -18   18   32 o   20.451   2.9801   4.3609   0.8491   2.2948   1.4500   7.2806   2.0490   14.585   4.5132   26.317   3.8930 -11.73189 5.960198 
1 1 1  -18   18   33 o   15.658   3.8169   2.1951   0.9410   0.8325   1.4162   4.8937   2.8047   10.981   4.3492   20.335   6.2738 -9.354090 7.633836 
1 1 1  -18   18   34 o   33.383   2.3857   11.945   1.0853   13.802   2.0122   9.7690   2.3562   36.531   2.7540   30.236   3.8964 6.295454 4.771460 
1 1 1  -18   18   35 o   39.808   2.5605   17.502   1.2618   19.590   2.0552   14.180   3.2686   43.689   2.3521   35.927   4.5489 7.761253 5.120994 
1 1 1  -18   18   36 o   35.795   2.3028   13.691   1.0878   14.064   1.8217   13.139   2.7003   36.848   2.4719   34.743   3.8861 2.104507 4.605644 
1 1 1  -18   18   37 o   21.655   3.8075   5.0996   1.0251   3.1703   1.4961   9.2989   3.2563   16.439   4.4440   26.870   6.1838 -10.43102 7.614994 
1 1 1  -18   18   38 o   21.501   3.2920   5.7488   0.9623   7.1885   1.6251   3.6587   2.3593   25.934   3.1332   17.068   5.7907 8.866066 6.584008 
1 1 1  -18   18   39 o   32.208   3.3922   12.139   1.2498   11.849   1.8893   12.706   3.6925   33.369   2.8309   31.048   6.1656 2.321056 6.784488 
1 1 1  -18   19    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   19    3 o  112.893   2.0069   0.0000   0.0000  ?   ?   127.528   4.5312  ?   ?   112.893   2.0069      ?      ? 
1 1 1  -18   19    4 o  108.465   1.4514  117.192   2.2143  108.838   4.1073  126.966   4.8046  104.293   1.9691  112.638   2.1328 -8.345039 2.902762 
1 1 1  -18   19    5 o   83.092   1.9917   66.829   2.0401   76.990   6.0856   61.704   3.0689   87.657   3.4713   78.527   1.9541 9.129684 3.983478 
1 1 1  -18   19    6 o  163.002   2.2516  273.490   4.4243  243.517   12.564  289.781   6.8291  155.833   4.0314  170.171   2.0065 -14.33780 4.503136 
1 1 1  -18   19    7 o  220.587   2.6170  482.360   7.0670  505.543   20.699  470.341   10.730  224.418   4.6117  216.755   2.4753 7.662598 5.234025 
1 1 1  -18   19    8 o  189.547   2.4939  359.985   5.5990  360.450   16.957  359.755   8.3589  189.506   4.4741  189.587   2.2045 -0.8132935E-01 4.987736 
1 1 1  -18   19    9 o  212.293   2.6619  438.455   6.5276  489.802   21.172  415.568   9.4372  220.835   4.7937  203.751   2.3159 17.08372 5.323764 
1 1 1  -18   19   10 o   14.514   2.8449   1.9510   0.6629  -1.2165   2.4023   3.1580   0.9155   11.270   5.0726   17.759   2.5774 -6.489655 5.689824 
1 1 1  -18   19   11 o  125.881   1.5009  158.699   2.6684  155.197   5.4528  162.054   5.2255  124.517   2.1896  127.245   2.0533 -2.728424 3.001715 
1 1 1  -18   19   12 o  193.495   2.0137  374.738   5.5058  357.411   10.678  393.182   11.366  188.885   2.8267  198.106   2.8688 -9.221298 4.027385 
1 1 1  -18   19   13 o  248.617   2.4540  617.436   8.5763  660.141   18.644  581.056   15.882  256.510   3.6342  240.725   3.2988 15.78552 4.908095 
1 1 1  -18   19   14 o  174.795   1.8886  305.916   4.6627  313.706   9.6706  298.663   9.0040  176.934   2.7328  172.656   2.6075 4.278458 3.777239 
1 1 1  -18   19   15 o  101.890   1.5943  103.816   2.2757  106.042   4.9766  101.941   4.1933  102.883   2.4186  100.898   2.0780 1.985001 3.188664 
1 1 1  -18   19   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   19   17 o   68.478   1.3221   47.166   1.2721   43.235   2.6266   50.857   2.4668   65.692   1.9991   71.264   1.7308 -5.571930 2.644250 
1 1 1  -18   19   18 o  141.735   1.6670  199.989   3.3181  226.277   7.3052  178.111   6.0795  150.193   2.4319  133.277   2.2808 16.91588 3.334097 
1 1 1  -18   19   19 o   69.822   1.2689   48.777   1.2437   49.862   2.6941   47.846   2.3101   70.533   1.9098   69.111   1.6713 1.421776 2.537878 
1 1 1  -18   19   20 o   51.422   1.3839   26.002   0.9889   32.984   2.3040   20.751   1.7326   57.349   2.0087   45.495   1.9042 11.85436 2.767850 
1 1 1  -18   19   21 o   64.558   1.4552   40.306   1.2826   53.603   3.2195   31.500   2.1320   73.072   2.2029   56.044   1.9020 17.02843 2.910438 
1 1 1  -18   19   22 o   15.539   3.2256   2.4582   0.7396   2.9860   1.7388   2.0675   1.2872   16.903   4.8745   14.175   4.2257 2.728443 6.451145 
1 1 1  -18   19   23 o   44.687   1.3991   20.120   0.8792   21.452   1.7019   18.696   1.8186   46.235   1.8405   43.139   2.1078 3.095169 2.798286 
1 1 1  -18   19   24 o   44.218   1.5862   19.786   0.9716   20.788   1.7725   18.570   2.1504   45.496   1.9480   42.940   2.5040 2.555901 3.172499 
1 1 1  -18   19   25 o   70.783   1.5154   50.892   1.4753   54.430   2.6665   46.510   3.3024   73.623   1.8109   67.943   2.4303 5.679832 3.030790 
1 1 1  -18   19   26 o   61.902   1.2820   39.167   1.0929   49.398   2.1873   28.951   2.1842   70.159   1.5588   53.644   2.0358 16.51552 2.564060 
1 1 1  -18   19   27 o   43.149   1.7045   18.925   1.0222   20.060   1.8893   17.587   2.2272   44.616   2.1173   41.681   2.6717 2.935230 3.408941 
1 1 1  -18   19   28 f   8.5644   2.7240  -1.4329   0.7640   0.2796   1.1889  -4.5128   2.1381   9.3716   3.8817   7.7571   3.8228 1.614497 5.448044 
1 1 1  -18   19   29 o   22.307   3.3668   5.0462   0.9803   3.2195   1.5544   8.1654   2.6542   17.218   4.4740   27.396   5.0323 -10.17823 6.733543 
1 1 1  -18   19   30 o   12.807   3.2322   1.5126   0.7485   1.8708   1.3701   1.0813   1.6497   13.478   4.4129   12.136   4.7239 1.341800 6.464406 
1 1 1  -18   19   31 o   48.877   1.8161   24.084   1.2293   21.906   2.1473   27.000   2.8754   46.418   2.3130   51.336   2.8005 -4.918316 3.632228 
1 1 1  -18   19   32 o   10.048   2.9074   0.1061   0.7181  -1.1336   1.4838   1.2687   1.3916   8.1701   3.7908   11.927   4.4094 -3.756624 5.814888 
1 1 1  -18   19   33 o   32.539   3.0247   12.875   1.0787   16.709   1.7910   7.0687   2.7126   40.465   2.2130   24.613   5.6301 15.85207 6.049361 
1 1 1  -18   19   34 o   31.084   2.4923   10.119   1.0010   9.7474   1.6005   10.740   2.6726   30.727   2.6044   31.442   4.2501 -0.7154217 4.984603 
1 1 1  -18   19   35 o   30.484   3.4843   11.289   1.1985   13.194   1.8924   7.9995   3.2686   35.690   2.6511   25.278   6.4445 10.41222 6.968522 
1 1 1  -18   19   36 o   34.060   2.5462   12.825   1.1414   14.481   1.9907   10.598   2.6757   37.263   2.6711   30.857   4.3356 6.405951 5.092379 
1 1 1  -18   19   37 o   9.3150   3.0856  -1.4295   0.9916  -0.3410   1.5452  -3.3792   2.7679   9.0764   4.0777   9.5537   4.6320 -0.4772663 6.171141 
1 1 1  -18   19   38 o   17.609   3.9362   3.9474   1.1660   4.8845   1.9599   2.5713   2.8785   19.983   4.9284   15.235   6.1388 4.748011 7.872329 
1 1 1  -18   19   39 o   23.397   4.8443   7.9766   1.7054   8.0794   3.1488   7.8551   3.7202   24.139   6.4122   22.656   7.2631 1.483353 9.688546 
1 1 1  -18   20    1 o  134.805   1.5660  181.493   2.9791  171.175   5.6709  192.912   6.2761  130.780   2.1681  138.830   2.2603 -8.050751 3.132074 
1 1 1  -18   20    2 f  272.606   2.5704  744.994   9.9068  732.420   19.934  757.416   19.695  270.310   3.6873  274.902   3.5821 -4.592438 5.140772 
1 1 1  -18   20    3 o  134.610   1.5291  181.320   2.9060  165.719   5.6771  197.680   5.9535  128.677   2.2059  140.543   2.1180 -11.86646 3.058149 
1 1 1  -18   20    4 o   53.748   1.1588   28.464   0.8686   23.863   1.5391   34.425   1.9937   48.839   1.5756   58.658   1.6995 -9.818306 2.317509 
1 1 1  -18   20    5 o  102.863   1.7300  106.821   2.0128  103.563   6.4266  108.306   2.9307  101.674   3.1604  104.052   1.4083 -2.377739 3.459978 
1 1 1  -18   20    6 o   21.929   3.4374   3.9979   0.5886   6.7277   3.3792   3.4222   0.7127   25.365   6.5992   18.493   1.9270 6.872255 6.874740 
1 1 1  -18   20    7 o   29.298   2.2473   7.4871   0.6026   10.949   2.7986   6.5372   0.7680   33.033   4.2361   25.563   1.5022 7.470327 4.494539 
1 1 1  -18   20    8 o  103.789   1.7731  110.617   2.2089   99.434   6.3345  116.604   3.3915   99.620   3.1793  107.958   1.5707 -8.337593 3.546161 
1 1 1  -18   20    9 o  145.486   1.9678  212.647   3.4736  209.891   10.116  214.087   5.2900  144.701   3.4955  146.270   1.8083 -1.568619 3.935541 
1 1 1  -18   20   10 o  127.426   1.7879  160.379   2.7924  169.878   8.1930  155.468   4.2363  130.203   3.1463  124.649   1.6993 5.553825 3.575815 
1 1 1  -18   20   11 o   83.170   1.3248   70.252   1.5039   62.110   3.3946   76.729   2.7003   78.768   2.1548   87.572   1.5418 -8.803444 2.649544 
1 1 1  -18   20   12 o  173.666   1.8590  301.327   4.5469  317.202   9.7321  287.407   8.5340  177.935   2.7347  169.396   2.5189 8.538895 3.718043 
1 1 1  -18   20   13 o  203.515   2.0359  415.200   5.8436  416.683   11.222  413.589   12.193  203.915   2.7516  203.116   3.0014 0.7986298 4.071867 
1 1 1  -18   20   14 o  154.108   1.8331  237.419   3.9755  247.735   8.5371  228.428   7.4404  157.218   2.7150  150.998   2.4637 6.220673 3.666259 
1 1 1  -18   20   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   20   16 o   62.249   1.2752   37.697   1.0863   46.992   2.6911   31.405   1.8217   68.491   1.9645   56.007   1.6263 12.48463 2.550347 
1 1 1  -18   20   17 o  142.764   1.8444  202.556   3.6580  222.714   8.4326  187.112   6.4604  148.934   2.8310  136.595   2.3648 12.33813 3.688748 
1 1 1  -18   20   18 o   14.213   2.7905   2.0061   0.5943   3.0996   1.3578   1.1551   1.0568   17.186   4.0183   11.239   3.8733 5.946544 5.581088 
1 1 1  -18   20   19 o   27.637   1.7006   7.9959   0.6185   5.9781   1.4131   9.5662   1.0998   24.379   2.8982   30.895   1.7798 -6.516205 3.401110 
1 1 1  -18   20   20 o   84.136   1.3948   70.096   1.6373   81.325   3.7448   61.372   2.9092   90.034   2.0796   78.239   1.8592 11.79516 2.789516 
1 1 1  -18   20   21 o   42.285   1.5351   17.431   0.8916   22.293   2.1873   14.085   1.5053   47.106   2.3217   37.464   2.0089 9.641285 3.070164 
1 1 1  -18   20   22 o   65.446   1.5116   42.351   1.3609   48.074   3.2625   38.256   2.3347   69.148   2.3590   61.744   1.8906 7.404514 3.023168 
1 1 1  -18   20   23 o   88.535   1.4328   79.306   1.7707   86.019   3.3515   71.786   3.7540   92.577   1.8101   84.494   2.2215 8.082977 2.865568 
1 1 1  -18   20   24 o   19.620   2.4322   3.9733   0.6580   3.6895   1.3363   4.2486   1.2964   18.748   3.6955   20.493   3.1630 -1.744888 4.864307 
1 1 1  -18   20   25 o   76.225   1.4560   59.261   1.5313   66.380   2.8508   50.998   3.3085   81.302   1.7532   71.148   2.3251 10.15324 2.912026 
1 1 1  -18   20   26 o   41.646   1.7277   17.182   0.9490   16.045   1.5329   19.031   2.4914   39.943   1.9189   43.349   2.8736 -3.406094 3.455437 
1 1 1  -18   20   27 o   71.280   1.6575   50.816   1.5453   49.097   2.4945   53.616   4.0612   69.862   1.7853   72.698   2.7932 -2.835106 3.314992 
1 1 1  -18   20   28 o   44.667   1.4688   19.911   0.9112   18.094   1.6036   22.303   2.1105   42.370   1.8924   46.964   2.2469 -4.594646 2.937603 
1 1 1  -18   20   29 o   24.958   3.0426   6.7216   0.9367   6.9980   1.5022   6.2638   2.4883   26.176   2.8694   23.740   5.3663 2.435780 6.085258 
1 1 1  -18   20   30 o   62.639   1.5558   38.583   1.2939   34.124   2.0828   45.896   3.4161   58.150   1.7909   67.128   2.5444 -8.978363 3.111521 
1 1 1  -18   20   31 o   51.768   1.8669   27.077   1.2728   25.872   2.0675   29.006   3.3116   50.519   2.0462   53.016   3.1232 -2.496872 3.733804 
1 1 1  -18   20   32 f   10.498   3.3669  -1.6189   0.9620  -3.3116   1.4807   1.5206   2.7464   6.3039   3.1245   14.692   5.9650 -8.388475 6.733764 
1 1 1  -18   20   33 o   39.808   2.6582   18.127   1.2589   22.002   2.0736   12.141   3.2041   46.407   2.2342   33.209   4.8241 13.19745 5.316311 
1 1 1  -18   20   34 o   51.892   1.7221   28.088   1.1864   29.848   2.0214   25.587   2.8723   54.184   1.8653   49.600   2.8955 4.584755 3.444296 
1 1 1  -18   20   35 o   20.635   3.8292   4.9593   1.0337   4.9398   1.5145   5.0012   3.2563   21.500   3.5221   19.770   6.8004 1.729498 7.658400 
1 1 1  -18   20   36 o   18.244   3.4407   3.5566   0.8692   1.8094   1.3486   6.7246   2.4453   12.886   4.3781   23.602   5.3091 -10.71665 6.881410 
1 1 1  -18   20   37 o   16.953   3.8515   3.1131   0.8068   2.5805   1.0660   4.7708   3.3178   15.131   3.5749   18.775   6.8232 -3.643847 7.703002 
1 1 1  -18   20   38 o   16.029   3.9776   3.0538   1.1720   3.8554   1.7910   1.5360   3.3915   17.691   4.8982   14.368   6.2684 3.322267 7.955237 
1 1 1  -18   20   39 o   12.781   3.8999   0.7711   1.3528  -0.9400   2.8508   2.3163   2.5743   11.187   5.2153   14.374   5.7998 -3.186725 7.799805 
1 1 1  -18   21    1 o  277.075   2.5799  769.618   10.102  769.999   20.653  769.253   19.774  277.128   3.7263  277.023   3.5691 0.1046143 5.159800 
1 1 1  -18   21    2 o   75.564   1.1566   57.013   1.2333   54.095   2.3470   60.245   2.5989   73.532   1.5959   77.597   1.6746 -4.065605 2.313284 
1 1 1  -18   21    3 o   81.744   1.1839   66.202   1.3565   55.775   2.4668   78.941   3.0136   74.664   1.6520   88.825   1.6964 -14.16116 2.367843 
1 1 1  -18   21    4 o   94.883   1.5993   92.272   1.7650   84.102   5.3176   96.332   2.6419   91.634   2.9015   98.132   1.3461 -6.497604 3.198591 
1 1 1  -18   21    5 o  145.895   2.0192  203.683   3.3682  239.597   11.250  188.335   4.8077  154.594   3.6384  137.195   1.7521 17.39923 4.038348 
1 1 1  -18   21    6 o   80.360   1.6078   59.950   1.3708   76.161   5.1517   54.073   1.8678   87.197   2.9541   73.523   1.2702 13.67366 3.215594 
1 1 1  -18   21    7 o  128.332   2.0102  158.111   2.8940  183.165   9.8673  147.714   4.0950  135.161   3.6502  121.504   1.6851 13.65730 4.020389 
1 1 1  -18   21    8 o  180.337   2.3359  317.245   4.8452  350.149   15.750  302.625   6.9980  186.784   4.2161  173.889   2.0122 12.89430 4.671703 
1 1 1  -18   21    9 o  222.237   2.6236  479.154   6.8113  542.502   21.842  450.447   9.8980  232.362   4.7000  212.112   2.3332 20.24933 5.247246 
1 1 1  -18   21   10 o   58.261   1.9347   33.666   1.0544   34.674   4.3223   33.340   1.3947   58.791   3.6760   57.731   1.2079 1.060150 3.869334 
1 1 1  -18   21   11 o  144.371   1.6691  209.167   3.3907  200.445   7.0840  217.175   6.5034  141.465   2.5038  147.277   2.2079 -5.811569 3.338234 
1 1 1  -18   21   12 o  127.307   2.2031   0.0000   0.0000  ?   ?   162.291   5.6095  ?   ?   127.307   2.2031      ?      ? 
1 1 1  -18   21   13 o  194.951   2.0460  380.568   5.6214  371.595   10.654  390.592   11.901  192.542   2.7666  197.359   3.0150 -4.816986 4.092003 
1 1 1  -18   21   14 o  217.147   4.5660   0.0000   0.0000  ?   ?   475.075   19.830  ?   ?   217.147   4.5660      ?      ? 
1 1 1  -18   21   15 o   11.381   2.5099   1.1196   0.5164  -0.1137   1.2227   2.0214   0.8940   8.8546   3.8120   13.908   3.2660 -5.053072 5.019762 
1 1 1  -18   21   16 o  111.076   1.5442  123.771   2.4224  119.654   4.9275  127.752   4.7647  109.248   2.2552  112.902   2.1101 -3.653999 3.088404 
1 1 1  -18   21   17 o   70.080   1.3084   48.989   1.2734   51.155   2.9000   47.293   2.2702   71.441   2.0296   68.718   1.6518 2.722969 2.616836 
1 1 1  -18   21   18 o   40.953   1.5124   16.760   0.8478   17.249   2.0060   16.401   1.4684   41.451   2.4197   40.454   1.8149 0.9971275 3.024726 
1 1 1  -18   21   19 o   62.781   1.2949   39.219   1.1405   43.758   2.5252   35.482   2.0797   66.062   1.9112   59.500   1.7477 6.561436 2.589815 
1 1 1  -18   21   20 o   77.940   1.3778   60.752   1.5144   66.960   3.2072   55.198   2.8692   81.699   1.9628   74.180   1.9340 7.518715 2.755503 
1 1 1  -18   21   21 o   89.900   2.0212   0.0000   0.0000  ?   ?    81.125   3.6342  ?   ?    89.900   2.0212      ?      ? 
1 1 1  -18   21   22 o   25.490   2.4608   6.3166   0.8548   8.7921   2.1565   4.6909   1.4162   29.443   3.6622   21.536   3.2880 7.907570 4.921618 
1 1 1  -18   21   23 o   34.009   1.3637   11.609   0.6555   12.159   1.3425   11.084   1.2810   34.796   1.9291   33.222   1.9280 1.573997 2.727341 
1 1 1  -18   21   24 o   30.494   2.0546   9.9238   0.7959   11.812   1.3578   7.2499   1.9231   34.283   1.9803   26.706   3.6005 7.576988 4.109167 
1 1 1  -18   21   25 o   39.294   1.7092   15.443   0.9107   14.816   1.5421   16.346   2.2241   38.380   2.0091   40.208   2.7658 -1.828014 3.418486 
1 1 1  -18   21   26 o   11.130   3.1961   0.0880   0.8664   1.4039   1.4653  -1.8155   2.1197   12.600   4.5389   9.6598   4.5008 2.939728 6.392124 
1 1 1  -18   21   27 o   47.396   1.3599   22.883   0.8950   25.651   1.6957   19.790   1.8954   50.506   1.6787   44.286   2.1400 6.220802 2.719881 
1 1 1  -18   21   28 o   21.728   3.2575   4.9913   0.9308   4.3622   1.5452   5.9443   2.3409   20.202   3.9657   23.254   5.1689 -3.051611 6.514939 
1 1 1  -18   21   29 o   33.650   1.9155   11.453   0.8976   10.565   1.5974   12.592   2.0490   32.229   2.4783   35.071   2.9213 -2.842190 3.830901 
1 1 1  -18   21   30 o   61.134   1.7055   38.514   1.3996   40.870   2.4177   35.276   3.3239   63.583   1.9012   58.685   2.8320 4.897415 3.410962 
1 1 1  -18   21   31 o   24.827   2.4362   6.3578   0.8146   4.4329   1.4285   8.9119   1.8954   20.321   3.6471   29.333   3.2309 -9.011442 4.872403 
1 1 1  -18   21   32 o   21.154   3.3742   5.1923   0.8592   5.7293   1.2595   4.0397   2.7034   23.603   2.6681   18.706   6.1986 4.897520 6.748436 
1 1 1  -18   21   33 o   55.073   1.8441   30.519   1.3756   26.908   2.2825   35.998   3.4621   51.297   2.2248   58.849   2.9415 -7.551807 3.688125 
1 1 1  -18   21   34 o   38.263   2.3600   15.145   1.2513   12.982   2.1719   18.085   2.9522   35.241   3.0815   41.285   3.5753 -6.044277 4.720027 
1 1 1  -18   21   35 o   32.815   3.7508   13.876   1.3417   16.914   2.1105   8.5739   3.6833   40.327   2.6167   25.303   7.0305 15.02460 7.501696 
1 1 1  -18   21   36 o   41.522   2.0084   18.037   1.1321   17.357   1.9292   19.003   2.7402   40.910   2.3579   42.133   3.2518 -1.222900 4.016716 
1 1 1  -18   21   37 o   7.7638   2.8236  -2.6763   0.7778  -2.2088   1.0138  -4.2179   3.3423   5.2326   2.5915   10.295   5.0175 -5.062395 5.647238 
1 1 1  -18   21   38 o   12.464   3.7659   1.0939   0.9436   0.6636   1.3302   2.1443   3.2471   10.063   4.1292   14.866   6.2991 -4.802911 7.531864 
1 1 1  -18   22    1 o  191.646   1.8447  367.758   4.9994  371.263   10.070  364.302   9.9287  192.552   2.6149  190.740   2.6027 1.812515 3.689378 
1 1 1  -18   22    2 o   96.995   1.2146   94.029   1.6617   96.654   3.4959   91.650   3.1672   98.282   1.7785   95.708   1.6546 2.574104 2.429178 
1 1 1  -18   22    3 o  129.184   1.4528  166.294   2.6362  156.460   4.8630  177.936   5.7569  125.037   1.9446  133.331   2.1589 -8.294167 2.905553 
1 1 1  -18   22    4 o   73.679   1.8125   54.261   1.3309   54.562   5.0319   54.153   1.8094   73.781   3.4101   73.578   1.2296 0.2029419 3.624967 
1 1 1  -18   22    5 o   86.051   1.7542   72.736   1.6482   77.626   5.6771   70.736   2.3224   88.013   3.2251   84.088   1.3809 3.924995 3.508323 
1 1 1  -18   22    6 o  231.802   2.7023  531.992   7.6220  561.389   22.573  517.005   11.508  236.378   4.7748  227.226   2.5322 9.151520 5.404687 
1 1 1  -18   22    7 o   35.648   1.7419   12.447   0.6347   13.345   2.3747   12.119   0.8663   36.489   3.2540   34.807   1.2445 1.682117 3.483809 
1 1 1  -18   22    8 o  150.152   2.1334  220.073   3.7392  242.808   11.913  209.673   5.4497  155.562   3.8291  144.742   1.8826 10.81963 4.266847 
1 1 1  -18   22    9 o  185.977   2.5610  340.492   5.3902  364.360   17.732  330.068   7.7445  190.377   4.6570  181.576   2.1326 8.800201 5.122037 
1 1 1  -18   22   10 o   42.464   1.6399   16.778   0.7638   21.390   2.7556   15.010   1.0568   46.195   2.9825   38.733   1.3642 7.462463 3.279701 
1 1 1  -18   22   11 o  218.769   2.2131  479.592   6.8376  491.176   14.193  468.824   13.194  221.301   3.2066  216.237   3.0509 5.064041 4.426101 
1 1 1  -18   22   12 o  170.168   1.8559  289.856   4.4345  295.035   9.5785  285.392   8.2575  171.557   2.7916  168.778   2.4463 2.779388 3.711798 
1 1 1  -18   22   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   22   14 o  133.590   1.7385  179.274   3.2753  168.490   6.6662  189.690   6.4389  129.617   2.5715  137.563   2.3403 -7.946869 3.477059 
1 1 1  -18   22   15 o  109.157   2.3232  119.470   5.0719  119.470   5.0719  ?   ?   109.157   2.3232  ?   ?       ?      ? 
1 1 1  -18   22   16 o  120.996   1.7006  144.836   2.8643  167.891   6.6171  127.239   5.0504  129.344   2.5579  112.647   2.2417 16.69673 3.401196 
1 1 1  -18   22   17 o  107.897   1.5869  113.723   2.3291  136.771   5.8337   98.405   3.8769  116.716   2.4991   99.078   1.9565 17.63794 3.173853 
1 1 1  -18   22   18 o  113.196   1.7054  128.269   2.7057  133.779   5.9382  123.657   4.9705  115.390   2.5731  111.002   2.2389 4.387611 3.410801 
1 1 1  -18   22   19 o  101.916   1.5391  103.783   2.2017  111.025   4.8261   97.708   4.0489  105.150   2.2949   98.683   2.0515 6.466415 3.078141 
1 1 1  -18   22   20 o   51.300   1.4112   26.364   1.0111   26.917   2.2395   25.909   1.8432   51.773   2.1628   50.826   1.8132 0.9468460 2.822305 
1 1 1  -18   22   21 o   32.083   2.0889   10.879   0.8709   8.0333   2.0275   13.022   1.5268   28.161   3.5999   36.005   2.1202 -7.844320 4.177829 
1 1 1  -18   22   22 o   83.919   1.4961   70.765   1.7750   71.931   3.6188   69.642   3.4836   84.593   2.1390   83.246   2.0924 1.347389 2.992191 
1 1 1  -18   22   23 f   91.495   1.7673   84.361   2.2856   87.205   4.5619   81.506   4.5803   93.054   2.4512   89.937   2.5464 3.116844 3.534514 
1 1 1  -18   22   24 o   75.381   1.3887   57.201   1.4234   57.594   2.4576   56.660   3.3823   75.753   1.6221   75.009   2.2546 0.7436142 2.777482 
1 1 1  -18   22   25 o   39.987   1.7274   15.969   0.9285   15.240   1.5483   17.062   2.3194   38.920   1.9891   41.053   2.8248 -2.133690 3.454841 
1 1 1  -18   22   26 o   74.147   1.5994   55.498   1.6394   55.496   2.9215   55.502   3.7355   74.230   1.9679   74.065   2.5218 0.1649323 3.198742 
1 1 1  -18   22   27 o   27.639   2.0977   7.4626   0.7635   6.3467   1.2073   9.3819   2.0767   25.034   2.4113   30.243   3.4333 -5.208992 4.195405 
1 1 1  -18   22   28 o   37.093   1.9837   14.058   0.9961   14.193   1.7111   13.870   2.3839   37.427   2.2859   36.758   3.2427 0.6691246 3.967395 
1 1 1  -18   22   29 o   33.346   2.2359   11.307   1.0091   10.691   1.6988   12.208   2.4852   32.383   2.6230   34.309   3.6218 -1.926548 4.471895 
1 1 1  -18   22   30 o   78.360   1.5759   62.438   1.6784   62.739   2.8969   62.024   3.9905   78.782   1.8386   77.939   2.5600 0.8426743 3.151834 
1 1 1  -18   22   31 o   26.723   2.8447   7.1970   0.9874   6.0395   1.5360   9.2805   2.7648   24.138   3.1817   29.309   4.7167 -5.170767 5.689479 
1 1 1  -18   22   32 o   50.555   1.9167   26.316   1.1946   26.235   1.8432   26.465   3.3946   50.867   1.8118   50.243   3.3781 0.6241531 3.833323 
1 1 1  -18   22   33 o   11.451   3.1541  -0.1354   0.7877  -2.0552   1.2503   3.1334   2.1289   6.3457   3.0880   16.557   5.5007 -10.21140 6.308230 
1 1 1  -18   22   34 o   20.704   3.6975   5.0391   0.9572   5.3391   1.3578   4.3223   3.2440   22.583   3.0063   18.826   6.7563 3.757418 7.394924 
1 1 1  -18   22   35 o   23.805   3.6738   6.6425   1.1676   6.4297   1.9476   6.9611   2.9153   24.203   4.0236   23.407   6.1481 0.7957020 7.347671 
1 1 1  -18   22   36 o   25.413   3.2914   8.1005   1.0753   10.810   1.9231   4.6633   2.4392   31.849   3.0190   18.977   5.8497 12.87197 6.582849 
1 1 1  -18   22   37 o   13.535   4.0077   1.5023   1.0603   0.7895   1.5237   3.1334   3.4867   10.758   4.4178   16.311   6.6879 -5.553095 8.015315 
1 1 1  -18   22   38 o   15.185   4.3374   2.2376   1.5690   4.1288   2.8631  -0.0553   3.4714   17.421   6.3378   12.948   5.9234 4.473000 8.674894 
1 1 1  -18   23    1 o  174.753   1.7193  305.791   4.2478  306.687   8.3835  304.871   8.6108  175.016   2.3951  174.491   2.4674 0.5254364 3.438669 
1 1 1  -18   23    2 o  175.946   1.7838  309.913   4.4261  308.149   8.4695  311.845   9.2713  175.432   2.4139  176.460   2.6270 -1.028397 3.567660 
1 1 1  -18   23    3 o   17.571   2.9215   2.8469   0.4499   3.6311   2.2518   2.6511   0.5622   18.864   5.5821   16.277   1.7269 2.586979 5.843071 
1 1 1  -18   23    4 o   81.737   1.7836   69.253   1.5576   61.437   5.1978   72.597   2.2241   78.287   3.3197   85.188   1.3054 -6.901550 3.567182 
1 1 1  -18   23    5 o  148.210   1.9021  216.818   3.4055  230.102   10.214  210.174   5.1087  151.496   3.3712  144.923   1.7626 6.573456 3.804136 
1 1 1  -18   23    6 o  160.984   2.1966  253.579   4.1165  277.392   13.130  242.703   5.9965  166.246   3.9489  155.721   1.9254 10.52492 4.393266 
1 1 1  -18   23    7 o  148.424   2.2640  215.210   3.6988  235.174   12.697  207.003   5.2193  153.029   4.1484  143.818   1.8146 9.211639 4.527904 
1 1 1  -18   23    8 o  108.844   2.1732  121.504   2.4973  112.466   8.5739  125.218   3.5236  105.824   4.0510  111.865   1.5749 -6.040718 4.346422 
1 1 1  -18   23    9 o  151.750   2.3811  213.777   3.6554  270.486   14.527  194.709   4.8845  164.020   4.4286  139.479   1.7510 24.54103 4.762150 
1 1 1  -18   23   10 o  125.035   1.7432   0.0000   0.0000  ?   ?   156.478   4.3592  ?   ?   125.035   1.7432      ?      ? 
1 1 1  -18   23   11 o   44.025   1.9249   14.878   0.8674   32.228   3.8676   9.8611   1.1182   56.663   3.4128   31.386   1.7814 25.27680 3.849776 
1 1 1  -18   23   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   23   13 o   7.3115   2.4278  -0.8262   0.3942   0.3195   1.5790  -1.2073   0.5253   10.828   4.4784   3.7955   1.8763 7.032040 4.855572 
1 1 1  -18   23   14 o  173.932   2.0107  299.445   4.8263  337.972   11.443  271.343   8.3466  183.401   3.1197  164.464   2.5375 18.93648 4.021401 
1 1 1  -18   23   15 f   56.039   1.2945   31.566   0.9849   30.812   2.3378   32.115   1.7019   55.443   2.1083   56.635   1.5025 -1.192921 2.588901 
1 1 1  -18   23   16 o   15.383   3.1488   2.4182   0.7137   1.6558   1.9538   2.8570   1.1244   14.240   5.2301   16.525   3.5080 -2.285788 6.297576 
1 1 1  -18   23   17 o   92.933   1.4472   86.033   1.8772   92.937   4.2332   80.532   3.3731   96.239   2.1993   89.627   1.8817 6.611565 2.894454 
1 1 1  -18   23   18 o   61.995   1.4372   38.847   1.2256   36.317   2.7679   40.858   2.1995   60.142   2.3011   63.847   1.7225 -3.705517 2.874396 
1 1 1  -18   23   19 o   47.566   1.3983   22.717   0.9242   22.558   2.0675   22.846   1.6712   47.397   2.1810   47.734   1.7505 -0.3374405 2.796601 
1 1 1  -18   23   20 o  107.540   1.5604  116.186   2.3730  116.785   4.7800  115.596   4.7124  107.813   2.2168  107.267   2.1966 0.5455856 3.120782 
1 1 1  -18   23   21 o   17.610   3.2046   3.2730   0.7872   3.2747   1.8616   3.2717   1.3640   17.624   5.0314   17.595   3.9701 0.2806091E-01 6.409114 
1 1 1  -18   23   22 o  105.508   1.6338  112.105   2.4334  108.420   4.9736  115.636   4.7647  103.784   2.3961  107.231   2.2217 -3.447334 3.267598 
1 1 1  -18   23   23 o   27.462   2.6049   7.6411   1.0075   8.5862   2.1627   6.8168   1.8862   29.039   3.7237   25.885   3.6435 3.154850 5.209707 
1 1 1  -18   23   24 o   28.921   1.9582   8.3299   0.7653   7.7384   1.2780   9.2129   1.9077   27.710   2.3059   30.132   3.1656 -2.422068 3.916404 
1 1 1  -18   23   25 o   30.152   2.1819   9.1344   0.9189   8.0548   1.6404   10.509   2.0890   28.177   2.9110   32.128   3.2510 -3.951151 4.363825 
1 1 1  -18   23   26 f   30.915   1.6529   9.6591   0.7225   9.8304   1.4653   9.4925   1.4254   31.183   2.3496   30.646   2.3256 0.5372849 3.305878 
1 1 1  -18   23   27 o   57.427   1.5695   33.498   1.2506   34.701   2.2794   32.035   2.7709   58.650   1.9432   56.203   2.4651 2.447487 3.138940 
1 1 1  -18   23   28 o   13.786   3.4935   1.7663   0.8297   1.4991   1.3763   2.1719   2.0890   12.533   4.4103   15.040   5.4192 -2.507154 6.987032 
1 1 1  -18   23   29 o   37.373   2.2175   14.677   1.0152   15.434   1.5882   13.336   2.8140   39.046   2.0338   35.700   3.9411 3.345409 4.434916 
1 1 1  -18   23   30 o   19.858   3.3156   4.5271   0.8628   5.2685   1.3148   3.1119   2.5098   22.633   2.9047   17.084   5.9612 5.548828 6.631193 
1 1 1  -18   23   31 f   56.063   1.8240   32.666   1.3444   34.351   2.2518   30.170   3.3362   58.189   1.9349   53.937   3.0927 4.252369 3.648067 
1 1 1  -18   23   32 o   46.619   1.6451   22.174   1.0703   21.412   1.9384   23.114   2.3900   45.822   2.1152   47.415   2.5203 -1.593529 3.290274 
1 1 1  -18   23   33 o   27.692   3.0594   8.4123   1.0189   8.3681   1.5913   8.4910   2.8324   28.405   2.8011   26.979   5.4400 1.426003 6.118789 
1 1 1  -18   23   34 o   42.224   2.1749   18.212   1.1314   16.865   1.7111   20.840   3.3393   40.560   2.1094   43.889   3.8042 -3.329376 4.349864 
1 1 1  -18   23   35 o   26.124   3.8040   8.8481   1.2248   10.525   1.9046   5.8276   3.4314   31.549   3.0185   20.698   6.9836 10.85073 7.608036 
1 1 1  -18   23   36 o   24.399   3.0795   6.6236   1.0188   5.3053   1.7357   8.4971   2.4668   21.510   4.1839   27.289   4.5198 -5.778975 6.159053 
1 1 1  -18   23   37 o   22.301   3.5150   6.9546   1.1479   9.4249   1.7142   1.9476   3.4744   29.741   2.8818   14.861   6.4123 14.87967 7.030080 
1 1 1  -18   23   38 o   33.944   3.5319   13.970   1.6882   12.380   3.1549   15.799   3.6311   31.946   4.9379   35.943   5.0513 -3.996513 7.063875 
1 1 1  -18   24    1 f  109.956   1.3144  121.015   2.0410  120.772   4.2086  121.243   3.9629  109.846   1.9157  110.066   1.8002 -0.2193985 2.628819 
1 1 1  -18   24    2 o   92.348   1.2090   85.343   1.5790   85.432   3.1549   85.254   3.1611   92.396   1.7073   92.300   1.7124 0.9658813E-01 2.418090 
1 1 1  -18   24    3 o  100.633   1.9246  102.966   2.0796   97.880   7.0533  105.093   2.9491   98.778   3.5703  102.489   1.4388 -3.710663 3.849282 
1 1 1  -18   24    4 o   93.865   1.7242   78.288   1.5598  110.236   6.7615   68.708   2.0275  104.855   3.2242   82.875   1.2232 21.98066 3.448433 
1 1 1  -18   24    5 o  231.915   2.5565  538.645   7.4903  543.455   20.632  535.904   11.760  232.529   4.4363  231.302   2.5420 1.226334 5.113035 
1 1 1  -18   24    6 o  147.044   2.0341  205.742   3.4481  247.944   11.468  187.598   4.9306  157.182   3.6479  136.907   1.8007 20.27528 4.068153 
1 1 1  -18   24    7 o   99.971   1.8663   98.653   1.9603  103.585   7.0472   96.753   2.7156  101.606   3.4679   98.337   1.3808 3.269363 3.732667 
1 1 1  -18   24    8 o   85.185   1.8619   70.666   1.6669   77.510   6.0703   68.075   2.2979   87.886   3.4535   82.484   1.3929 5.401688 3.723806 
1 1 1  -18   24    9 o  123.177   2.4199  151.102   3.6096  156.024   10.691  148.592   5.4497  124.551   4.2916  121.803   2.2371 2.747940 4.839702 
1 1 1  -18   24   10 o   52.985   1.8872   0.0000   0.0000  ?   ?    28.109   1.9999  ?   ?    52.985   1.8872      ?      ? 
1 1 1  -18   24   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   24   12 o   77.835   1.2770   60.751   1.3787   59.981   3.0966   61.369   2.4852   77.377   2.0010   78.294   1.5871 -0.9170074 2.553999 
1 1 1  -18   24   13 o   59.851   1.3219   36.437   1.0943   28.152   2.2118   44.550   2.1658   53.001   2.0866   66.702   1.6235 -13.70129 2.643777 
1 1 1  -18   24   14 o  110.469   1.4946  123.034   2.3096  112.874   4.8814  132.157   4.3837  106.091   2.3006  114.847   1.9085 -8.755943 2.989161 
1 1 1  -18   24   15 o  126.303   1.6210  159.889   2.8876  163.710   6.0733  156.426   5.5050  127.724   2.3775  124.882   2.2041 2.842819 3.242013 
1 1 1  -18   24   16 o   99.286   1.5441   97.867   2.1296  108.574   4.9213   89.699   3.7540  103.993   2.3662   94.578   1.9846 9.415039 3.088269 
1 1 1  -18   24   17 o   25.215   2.1037   6.4160   0.7017   6.3252   1.7664   6.4758   1.1643   25.033   3.5281   25.397   2.2921 -0.3642864 4.207322 
1 1 1  -18   24   18 o   39.623   1.5516   15.976   0.8243   14.604   1.9661   16.967   1.4193   38.108   2.5796   41.138   1.7250 -3.030880 3.103248 
1 1 1  -18   24   19 o   61.227   1.2923   37.778   1.0929   36.185   2.4607   39.051   1.9661   60.036   2.0493   62.419   1.5749 -2.382404 2.584584 
1 1 1  -18   24   20 o   28.791   2.0474   8.6787   0.7760   6.7492   1.8002   10.141   1.3640   25.814   3.4869   31.767   2.1468 -5.953266 4.094761 
1 1 1  -18   24   21 o   83.994   1.5791   71.456   1.8503   64.899   3.9383   77.267   3.4898   80.285   2.4527   87.704   1.9895 -7.418961 3.158173 
1 1 1  -18   24   22 f   12.372   3.1733   1.0786   0.7772  -0.1198   1.6589   2.1350   1.4623   10.272   4.4315   14.472   4.5431 -4.199906 6.346505 
1 1 1  -18   24   23 o   24.890   2.2349   6.7457   0.6844   4.7155   1.6128   8.2422   1.1889   21.158   3.9580   28.622   2.0768 -7.464140 4.469795 
1 1 1  -18   24   24 o   16.202   3.0403   2.8162   0.7083   3.2563   1.2165   2.2026   1.6957   17.561   3.5878   14.843   4.9093 2.717658 6.080595 
1 1 1  -18   24   25 o   67.722   1.6103   45.993   1.4723   44.526   2.4822   48.132   3.6188   66.511   1.8660   68.934   2.6248 -2.423027 3.220512 
1 1 1  -18   24   26 o   24.781   2.8753   6.5883   0.8532   6.9028   1.3394   6.0365   2.3501   26.084   2.5674   23.478   5.1456 2.606237 5.750515 
1 1 1  -18   24   27 o   36.238   2.0690   14.021   0.9479   16.024   1.5790   11.013   2.3716   39.832   1.9821   32.645   3.6324 7.186783 4.137995 
1 1 1  -18   24   28 o   11.773   3.2910   0.6008   0.8636   1.6282   1.4008  -1.0506   2.2518   12.889   4.4577   10.656   4.8427 2.232508 6.581992 
1 1 1  -18   24   29 o   27.274   3.1072   8.0602   1.0622   8.2760   1.7357   7.7199   2.7371   28.347   3.0615   26.201   5.4079 2.146362 6.214320 
1 1 1  -18   24   30 o   32.411   2.5576   11.030   1.0060   11.124   1.5421   10.853   2.8938   33.033   2.3343   31.790   4.5514 1.242332 5.115111 
1 1 1  -18   24   31 o   12.811   3.5947   1.2413   0.8845   1.0783   1.3640   1.5421   2.5160   11.363   4.3263   14.260   5.7420 -2.896693 7.189391 
1 1 1  -18   24   32 o   24.391   3.7106   6.6321   1.1711   5.4436   1.8801   8.5954   3.1058   22.021   4.4244   26.761   5.9580 -4.739851 7.421143 
1 1 1  -18   24   33 o   28.052   3.4213   9.3455   1.1215   10.589   1.7756   7.2131   3.0443   31.934   2.7801   24.169   6.2523 7.765017 6.842554 
1 1 1  -18   24   34 o   19.409   4.0828   4.5888   1.1521   4.6019   1.7848   4.5650   3.2502   19.922   4.5736   18.895   6.7645 1.027164 8.165553 
1 1 1  -18   24   35 o   29.098   2.6352   9.3707   1.0403   10.024   1.8493   8.5309   2.3777   30.713   3.0107   27.483   4.3257 3.229050 5.270346 
1 1 1  -18   24   36 o   28.795   3.8877   10.103   1.2940   10.067   1.9415   10.174   3.8799   30.661   3.1661   26.930   7.1015 3.731407 7.775303 
1 1 1  -18   24   37 o   10.669   3.5636  -0.5122   0.8919  -1.2534   1.1981   1.6466   3.4898   6.7945   3.2338   14.543   6.3514 -7.748104 7.127259 
1 1 1  -18   25    1 o  113.704   1.2903  129.345   2.0692  130.852   4.3377  127.970   3.9567  114.332   1.8970  113.075   1.7496 1.257309 2.580608 
1 1 1  -18   25    2 o   91.179   1.8700   79.743   1.8637   92.304   6.5679   74.766   2.6020   95.917   3.4238   86.440   1.5051 9.477188 3.739966 
1 1 1  -18   25    3 o   35.397   1.7551   9.5656   0.4725   18.386   2.8785   7.8336   0.5652   42.810   3.3619   27.985   1.0099 14.82593 3.510287 
1 1 1  -18   25    4 o   77.054   1.6921   58.390   1.2719   61.738   5.0074   57.250   1.7050   78.459   3.1911   75.650   1.1269 2.809311 3.384187 
1 1 1  -18   25    5 o   62.944   1.8958   41.976   1.0655   35.555   4.3315   44.071   1.4131   59.513   3.6391   66.375   1.0645 -6.861996 3.791637 
1 1 1  -18   25    6 o  173.627   2.4111  296.009   4.6444  319.297   15.716  286.240   6.5925  178.164   4.4106  169.089   1.9494 9.075623 4.822228 
1 1 1  -18   25    7 o   92.984   1.9158   83.824   1.8273   93.100   6.8782   80.468   2.4883   96.293   3.5715   89.676   1.3874 6.616203 3.831520 
1 1 1  -18   25    8 o   38.917   1.4879   0.0000   0.0000  ?   ?    15.157   1.1581  ?   ?    38.917   1.4879      ?      ? 
1 1 1  -18   25    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   25   10 o  144.680   2.1058  204.279   3.5892  227.481   11.317  193.502   5.2562  150.363   3.7633  138.997   1.8908 11.36621 4.211573 
1 1 1  -18   25   11 o   57.457   1.2166   33.481   0.9302   30.929   2.2641   35.260   1.5790   55.559   2.0375   59.355   1.3301 -3.796589 2.433265 
1 1 1  -18   25   12 o  166.329   1.8168  278.892   4.2326  259.169   8.9426  296.617   8.0363  160.671   2.7829  171.987   2.3363 -11.31599 3.633581 
1 1 1  -18   25   13 o   52.986   1.2543   28.343   0.8881   26.978   2.1658   29.292   1.5053   51.878   2.0873   54.093   1.3914 -2.214375 2.508574 
1 1 1  -18   25   14 o   61.850   1.2429   37.134   0.9984   43.490   2.7433   33.497   1.5698   65.857   2.0828   57.843   1.3569 8.013779 2.485809 
1 1 1  -18   25   15 o   78.620   1.3754   62.093   1.4909   61.065   3.4068   62.893   2.6511   78.013   2.1835   79.227   1.6731 -1.213905 2.750836 
1 1 1  -18   25   16 o   35.683   1.5991   12.237   0.7270   14.939   2.0890   10.795   1.1151   38.545   2.7097   32.820   1.6988 5.725090 3.198243 
1 1 1  -18   25   17 o   75.243   1.4258   57.650   1.4713   50.329   3.2594   63.673   2.6819   70.785   2.3023   79.701   1.6825 -8.915871 2.851557 
1 1 1  -18   25   18 o   25.289   2.1716   6.3545   0.7660   7.6646   1.7572   5.3422   1.3578   27.556   3.1883   23.021   2.9491 4.535192 4.343099 
1 1 1  -18   25   19 o   33.972   1.6329   11.799   0.7642   9.7905   1.6312   13.569   1.4377   31.180   2.6158   36.764   1.9553 -5.583715 3.265829 
1 1 1  -18   25   20 o   78.524   1.4155   61.875   1.5671   63.403   3.3055   60.497   2.9798   79.431   2.0807   77.617   1.9196 1.813400 2.830932 
1 1 1  -18   25   21 o   49.186   1.6691   24.351   1.1068   24.358   2.6911   24.346   1.8801   49.137   2.7383   49.236   1.9093 -0.9860992E-01 3.338225 
1 1 1  -18   25   22 o   84.412   1.4365   71.506   1.7038   73.946   3.6833   69.406   3.1703   85.721   2.1484   83.103   1.9074 2.618118 2.872995 
1 1 1  -18   25   23 o   61.504   1.5255   37.590   1.3106   44.682   2.9829   32.032   2.3378   66.593   2.2396   56.414   2.0720 10.17914 3.051083 
1 1 1  -18   25   24 o   34.848   1.7801   12.696   0.7834   13.950   1.2780   10.709   2.0244   37.252   1.7153   32.445   3.1199 4.807602 3.560291 
1 1 1  -18   25   25 o   54.536   1.5447   29.972   1.1458   29.669   1.9692   30.394   2.7402   54.288   1.8136   54.783   2.5010 -0.4951630 3.089344 
1 1 1  -18   25   26 o   34.839   1.6735   11.653   0.7594   9.6399   1.1796   15.292   2.1320   30.916   1.9078   38.762   2.7501 -7.845947 3.347039 
1 1 1  -18   25   27 o   36.943   2.1501   14.124   1.0770   14.819   1.8831   13.194   2.5160   38.174   2.4665   35.712   3.5226 2.461922 4.300292 
1 1 1  -18   25   28 o   14.332   3.4245   2.0432   0.7768   2.0675   1.2104   1.9999   2.1688   13.891   4.0868   14.774   5.4961 -0.8825207 6.849020 
1 1 1  -18   25   29 o   25.505   3.1663   7.2211   1.0319   7.9473   1.7480   6.1747   2.5190   27.730   3.1517   23.280   5.4925 4.449751 6.332512 
1 1 1  -18   25   30 o   13.727   3.7113   1.6000   0.9950   1.9476   1.6620   1.0813   2.4791   13.842   4.8489   13.613   5.6198 0.2286367 7.422527 
1 1 1  -18   25   31 o   34.177   2.0622   12.116   0.9508   12.125   1.6220   12.104   2.2979   34.405   2.3572   33.949   3.3843 0.4559479 4.124302 
1 1 1  -18   25   32 o   37.672   1.9265   14.638   1.0186   13.913   1.8770   15.498   2.2272   36.734   2.5549   38.611   2.8842 -1.876778 3.853030 
1 1 1  -18   25   33 o   26.197   3.5595   8.1680   1.1264   8.8658   1.7695   6.9458   3.0996   29.042   3.0464   23.353   6.4342 5.688349 7.119015 
1 1 1  -18   25   34 o   15.062   3.8289   2.3794   1.0981   3.2840   1.7971   0.9585   2.8232   16.633   5.0001   13.492   5.8000 3.140992 7.657790 
1 1 1  -18   25   35 o   17.119   3.3914   3.3306   1.0459   5.0780   1.5268  -0.4700   3.3208   21.592   3.5355   12.645   5.7885 8.946828 6.782772 
1 1 1  -18   25   36 o   17.026   4.0190   3.5900   1.1265   3.9936   1.6466   2.7156   3.5666   18.257   4.5263   15.794   6.6425 2.462526 8.038045 
1 1 1  -18   25   37 o   18.070   4.8058   4.3716   1.6726   2.0337   2.8907   7.5817   3.9690   14.334   6.0020   21.807   7.5072 -7.473040 9.611515 
1 1 1  -18   26    1 o   92.665   1.2727   85.542   1.6491   90.728   3.6741   81.319   2.9921   95.194   1.9298   90.136   1.6598 5.057137 2.545393 
1 1 1  -18   26    2 o   80.536   2.0057   64.776   1.4300   65.504   6.2024   64.558   1.8586   80.741   3.8409   80.331   1.1568 0.4108353 4.011310 
1 1 1  -18   26    3 o   96.411   2.2141   84.568   1.6752  108.792   8.8873   78.941   2.0644  103.993   4.2730   88.829   1.1620 15.16349 4.428214 
1 1 1  -18   26    4 o  131.967   2.1825  152.067   2.5195  220.400   12.273  134.415   3.1703  148.033   4.1452  115.901   1.3677 32.13176 4.365032 
1 1 1  -18   26    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   26    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   26    7 o   66.542   1.4104   0.0000   0.0000  ?   ?    44.314   1.8770  ?   ?    66.542   1.4104      ?      ? 
1 1 1  -18   26    8 o   83.884   1.6842   70.239   1.4568   71.212   5.2992   69.870   2.0091   84.206   3.1466   83.562   1.2022 0.6442108 3.368395 
1 1 1  -18   26    9 o  155.186   2.1156  240.410   3.8680  246.018   11.879  237.702   5.7354  156.322   3.7997  154.051   1.8615 2.271179 4.231160 
1 1 1  -18   26   10 o   42.076   1.3224   16.644   0.6030   20.493   2.1873   15.179   0.8325   45.204   2.4193   38.949   1.0687 6.254982 2.644871 
1 1 1  -18   26   11 o   80.723   1.2770   65.142   1.3686   65.919   3.4529   64.632   2.2671   81.094   2.1290   80.352   1.4108 0.7420654 2.553963 
1 1 1  -18   26   12 o  117.266   1.5548  138.102   2.4539  136.747   5.9720  139.048   4.1656  116.720   2.5582  117.813   1.7679 -1.093040 3.109676 
1 1 1  -18   26   13 o  103.681   1.5029  108.893   2.1415   99.573   4.8077  116.380   3.8615   99.596   2.4136  107.766   1.7916 -8.169998 3.005878 
1 1 1  -18   26   14 o   98.469   1.3968   95.941   1.8561  104.583   4.6264   90.151   3.0996  102.080   2.2661   94.858   1.6338 7.221794 2.793670 
1 1 1  -18   26   15 o   75.585   1.3939   56.506   1.3725   60.727   3.6587   53.972   2.1965   77.766   2.3524   73.404   1.4962 4.362137 2.787892 
1 1 1  -18   26   16 o  141.239   1.8626  200.259   3.6487  204.100   8.2821  197.234   6.5219  142.358   2.9089  140.121   2.3272 2.236435 3.725279 
1 1 1  -18   26   17 o   50.042   1.3199   25.330   0.9158   23.160   1.9999   27.163   1.6896   48.029   2.0819   52.055   1.6229 -4.025593 2.639731 
1 1 1  -18   26   18 o   28.850   1.8020   8.4568   0.7175   7.7107   1.5882   9.0716   1.3087   27.653   2.8717   30.047   2.1777 -2.394035 3.604018 
1 1 1  -18   26   19 o   59.074   1.3411   34.752   1.1044   37.994   2.5098   32.204   1.9722   61.495   2.0407   56.652   1.7407 4.843800 2.682193 
1 1 1  -18   26   20 o   18.049   2.7858   3.2601   0.7093   5.2224   1.6896   1.8401   1.2227   22.671   3.7263   13.427   4.1422 9.244425 5.571578 
1 1 1  -18   26   21 o  105.175   1.7290  111.696   2.5301  109.498   5.6064  113.504   4.6111  104.143   2.6917  106.207   2.1708 -2.064545 3.457963 
1 1 1  -18   26   22 o   45.757   1.6101   20.929   1.0233   22.622   2.3501   19.624   1.8125   47.350   2.4816   44.163   2.0520 3.186893 3.220123 
1 1 1  -18   26   23 o   40.923   1.7213   16.812   0.9803   17.904   2.2272   15.953   1.7510   42.066   2.6473   39.780   2.2009 2.286320 3.442682 
1 1 1  -18   26   24 o   27.307   2.4310   7.6313   0.9367   6.9243   1.8432   8.3620   1.9046   26.001   3.5444   28.614   3.3282 -2.612125 4.862093 
1 1 1  -18   26   25 f   27.118   2.3861   7.5905   0.8979   8.0241   1.6527   7.0748   1.9661   28.052   2.9458   26.184   3.7544 1.868670 4.772144 
1 1 1  -18   26   26 o   41.752   1.6972   17.698   0.9582   17.716   1.6374   17.673   2.3101   41.882   1.9548   41.622   2.7751 0.2596588 3.394484 
1 1 1  -18   26   27 o   75.278   1.7021   57.018   1.7257   54.393   2.8877   60.918   4.2885   73.349   1.9685   77.208   2.7773 -3.859268 3.404111 
1 1 1  -18   26   28 o   33.902   2.2014   11.307   0.8988   10.193   1.3240   13.661   2.7986   31.705   2.0880   36.100   3.8762 -4.394800 4.402817 
1 1 1  -18   26   29 o   36.587   2.0764   13.423   1.0048   12.039   1.6159   15.698   2.6573   34.359   2.3514   38.815   3.4230 -4.455723 4.152879 
1 1 1  -18   26   30 f   19.876   3.6048   3.9453   0.9329   2.0675   1.3824   7.8428   2.8692   13.837   4.4266   25.914   5.6908 -12.07686 7.209697 
1 1 1  -18   26   31 o   24.080   3.0739   5.9618   0.8914   4.8968   1.3240   8.1562   2.7279   21.656   3.0570   26.503   5.3338 -4.847639 6.147727 
1 1 1  -18   26   32 o   15.009   3.5896   2.3106   0.7817   2.2856   1.0875   2.3747   2.7802   14.367   3.7463   15.651   6.1242 -1.283813 7.179166 
1 1 1  -18   26   33 o   10.413   3.3647  -0.4927   0.9717  -0.0891   1.4469  -1.3179   2.9583   9.2569   4.0659   11.569   5.3621 -2.312394 6.729324 
1 1 1  -18   26   34 o   17.673   3.4969   3.7135   1.0063   4.9091   1.4930   1.2411   3.0874   21.300   3.5047   14.046   6.0524 7.253396 6.993873 
1 1 1  -18   26   35 o   13.930   4.0169   1.1161   1.0422  -0.5560   1.4838   5.0627   3.5021   8.6445   3.9291   19.216   7.0076 -10.57130 8.033894 
1 1 1  -18   26   36 o   22.943   4.2330   6.3496   1.2240   4.5373   1.8063   10.159   3.7970   19.337   4.7082   26.550   7.0361 -7.212957 8.466071 
1 1 1  -18   26   37 o   13.241   4.1418   0.4782   1.5944  -1.9599   3.0720   3.1089   3.3147   10.785   5.1470   15.698   6.4905 -4.913346 8.283566 
1 1 1  -18   27    1 o   64.314   1.3565   0.0000   0.0000  ?   ?    41.395   1.7449  ?   ?    64.314   1.3565      ?      ? 
1 1 1  -18   27    2 o   29.774   1.0421   0.0000   0.0000  ?   ?    8.8689   0.6205  ?   ?    29.774   1.0421      ?      ? 
1 1 1  -18   27    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   27    4 o   72.930   3.2497   0.0000   0.0000  ?   ?    53.428   4.7401  ?   ?    72.930   3.2497      ?      ? 
1 1 1  -18   27    5 o   65.508   2.3297   43.293   2.1440   46.449   4.1441   39.911   4.4421   68.014   3.0465   63.003   3.5253 5.011169 4.659321 
1 1 1  -18   27    6 f  128.811   2.2125  167.075   4.0153  177.307   7.8490  156.359   8.2207  132.890   2.9532  124.732   3.2953 8.157921 4.424973 
1 1 1  -18   27    7 f  105.165   2.3246  111.304   3.4119  112.635   6.2669  109.713   7.4895  105.908   2.9587  104.423   3.5862 1.484871 4.649109 
1 1 1  -18   27    8 o   47.554   2.5326   22.417   1.6175   20.963   2.6788   24.631   4.0827   45.688   2.9316   49.420   4.1306 -3.732021 5.065215 
1 1 1  -18   27    9 o  121.498   1.8010  147.319   2.4163  150.132   8.0824  146.120   3.4468  122.180   3.3076  120.816   1.4265 1.364395 3.602068 
1 1 1  -18   27   10 o  117.588   1.4375  139.180   2.2968  134.895   5.4282  142.323   3.9813  115.968   2.3404  119.207   1.6699 -3.238716 2.875072 
1 1 1  -18   27   11 o  121.982   1.4480  150.034   2.4064  143.647   5.6248  154.810   4.2056  119.650   2.3505  124.314   1.6915 -4.663757 2.895902 
1 1 1  -18   27   12 o  104.760   1.4321  111.136   2.0365  103.324   4.7524  116.994   3.5635  101.458   2.3421  108.063   1.6488 -6.605438 2.864225 
1 1 1  -18   27   13 f   34.928   1.5970   10.739   0.6026   16.269   2.3194   8.7982   0.8141   40.215   2.8837   29.642   1.3732 10.57348 3.193952 
1 1 1  -18   27   14 o   27.987   1.8368   7.5681   0.6235   8.8689   1.9139   6.9396   0.9247   29.663   3.2260   26.312   1.7571 3.350449 3.673536 
1 1 1  -18   27   15 o  106.270   1.5153  111.580   2.2074  126.032   5.3391  101.394   3.7632  111.994   2.3837  100.545   1.8714 11.44851 3.030516 
1 1 1  -18   27   16 o   38.289   1.5019   14.565   0.7533   15.425   1.9784   14.036   1.2165   39.160   2.5260   37.419   1.6255 1.740364 3.003848 
1 1 1  -18   27   17 o   35.501   1.6050   12.307   0.7593   14.549   1.9876   10.921   1.2288   38.013   2.6144   32.989   1.8624 5.023262 3.209916 
1 1 1  -18   27   18 o   36.005   1.4774   12.432   0.7030   16.036   1.9108   10.334   1.1121   39.917   2.3934   32.093   1.7326 7.823982 2.954720 
1 1 1  -18   27   19 o   64.820   1.3638   42.455   1.2331   39.202   2.6450   45.297   2.3101   62.451   2.1177   67.189   1.7191 -4.738083 2.727620 
1 1 1  -18   27   20 o   18.561   2.9773   3.6235   0.7559   4.1411   1.6957   3.2072   1.3640   19.728   4.4096   17.394   4.0015 2.333839 5.954591 
1 1 1  -18   27   21 o   14.195   3.4690   1.8546   0.8444   1.2472   2.1258   2.2548   1.4008   13.671   5.3540   14.719   4.4125 -1.048284 6.937955 
1 1 1  -18   27   22 o   20.077   2.9989   4.5410   0.8391   2.1719   1.9108   6.3959   1.4961   15.041   5.2058   25.113   2.9787 -10.07195 5.997783 
1 1 1  -18   27   23 f   36.189   1.9446   12.567   0.9468   19.062   2.4760   8.5463   1.5329   43.331   2.8571   29.046   2.6388 14.28515 3.889235 
1 1 1  -18   27   24 o   47.036   1.7479   21.893   1.1376   29.064   2.6880   16.632   1.9722   53.549   2.5099   40.524   2.4334 13.02454 3.495821 
1 1 1  -18   27   25 o   45.094   1.8054   20.632   1.1016   20.509   1.8801   20.807   2.6604   45.048   2.0867   45.140   2.9468 -0.9146881E-01 3.610799 
1 1 1  -18   27   26 o   18.624   3.2152   3.9746   0.8489   5.1610   1.3056   1.7695   2.4269   22.453   2.9074   14.795   5.7356 7.658240 6.430399 
1 1 1  -18   27   27 o   33.728   2.4872   12.307   1.0607   14.030   1.7695   9.7290   2.6481   37.136   2.3824   30.321   4.3668 6.815130 4.974394 
1 1 1  -18   27   28 o   59.901   1.6174   36.577   1.3055   36.849   2.2241   36.191   3.1611   60.355   1.8425   59.447   2.6587 0.9077415 3.234792 
1 1 1  -18   27   29 o   9.8032   3.1668  -0.3624   0.7086  -0.6083   0.9800   0.2796   2.5590   6.8961   3.1516   12.710   5.4938 -5.814088 6.333592 
1 1 1  -18   27   30 o   14.244   3.9410   1.6640   1.0830   0.8940   1.7510   2.9123   2.8385   11.795   4.7734   16.693   6.2722 -4.898209 7.881989 
1 1 1  -18   27   31 o   9.2123   3.1338  -1.9726   0.9725  -2.2979   1.4868  -1.3578   2.8109   6.9988   3.3938   11.426   5.2692 -4.427078 6.267585 
1 1 1  -18   27   32 f   14.535   3.8365   2.0921   1.0104   2.3378   1.5421   1.6251   2.9307   14.437   4.6811   14.633   6.0798 -0.1964931 7.673091 
1 1 1  -18   27   33 o   22.508   3.8485   5.6961   1.0303   4.9582   1.4684   7.4312   3.4529   21.514   3.4127   23.502   6.8990 -1.987764 7.696937 
1 1 1  -18   27   34 o   14.279   4.0329   2.0317   1.1330   1.5544   1.7787   2.8692   3.1212   12.647   4.9088   15.910   6.4000 -3.263052 8.065772 
1 1 1  -18   27   35 o   25.575   4.0206   8.0717   1.3230   7.0748   2.1043   9.7597   3.5635   24.578   4.4439   26.573   6.7018 -1.995180 8.041288 
1 1 1  -18   27   36 o   19.015   3.9026   4.6479   1.1041   3.8646   2.0152   5.5972   2.4422   17.405   5.3075   20.625   5.7229 -3.219799 7.805170 
1 1 1  -18   28    1 o   37.644   2.3129   16.853   0.4802   10.930   3.0106   17.977   0.5714   32.892   4.5764   42.395   0.6739 -9.502617 4.625731 
1 1 1  -18   28    2 o   60.532   2.1725   37.313   1.7859   40.176   3.1580   33.586   4.1103   63.288   2.4950   57.775   3.5572 5.512867 4.344923 
1 1 1  -18   28    3 o   80.059   2.3867   64.892   2.6674   70.109   5.0411   59.028   5.6648   83.545   3.0170   76.573   3.6989 6.971535 4.773316 
1 1 1  -18   28    4 o   50.040   2.3604   25.097   1.6458   32.256   3.5697   18.973   3.0536   56.655   3.1504   43.425   3.5159 13.23037 4.720870 
1 1 1  -18   28    5 o   22.937   4.7776   5.4700   1.6604   6.1501   3.3116   4.7862   3.3300   24.150   6.6493   21.725   6.8623 2.424522 9.555296 
1 1 1  -18   28    6 o   30.707   3.3874   9.8405   1.3507   8.8658   3.2164   10.546   2.3286   29.047   5.7409   32.367   3.5972 -3.320213 6.774762 
1 1 1  -18   28    7 o   45.447   2.4501   20.171   1.5304   16.067   2.5866   26.118   3.7478   39.972   3.2356   50.922   3.6800 -10.95059 4.900117 
1 1 1  -18   28    8 o   56.064   2.3204   31.541   1.8275   32.824   3.9629   30.444   3.3915   57.100   3.4701   55.029   3.0815 2.070644 4.640878 
1 1 1  -18   28    9 o   71.962   2.3751   52.227   2.4017   60.927   4.9521   44.034   4.6633   77.816   3.1819   66.108   3.5270 11.70798 4.750188 
1 1 1  -18   28   10 o   62.665   1.0855   38.920   0.7541   40.378   2.5252   38.299   1.0752   63.460   1.9896   61.870   0.8689 1.589764 2.171051 
1 1 1  -18   28   11 o   60.253   1.2521   36.972   0.8982   34.631   2.6419   38.179   1.3609   58.743   2.2487   61.762   1.1017 -3.019749 2.504102 
1 1 1  -18   28   12 o   50.239   1.3075   24.512   0.7697   27.614   2.4545   23.095   1.1213   52.444   2.3401   48.034   1.1672 4.410492 2.615064 
1 1 1  -18   28   13 o   70.098   1.2921   49.416   1.2035   48.534   3.0013   50.006   2.0091   69.538   2.1580   70.658   1.4217 -1.119873 2.584254 
1 1 1  -18   28   14 o   57.987   1.2296   33.325   0.9380   35.500   2.4484   31.973   1.5206   59.473   2.0584   56.501   1.3457 2.972153 2.459244 
1 1 1  -18   28   15 o   73.359   1.5515   0.0000   0.0000  ?   ?    53.935   2.2764  ?   ?    73.359   1.5515      ?      ? 
1 1 1  -18   28   16 o   74.950   1.3803   56.121   1.4036   58.033   3.4007   54.777   2.3900   75.987   2.2377   73.913   1.6168 2.073372 2.760650 
1 1 1  -18   28   17 o   36.494   1.7353   13.217   0.8165   14.193   2.2149   12.647   1.2933   37.490   2.9540   35.497   1.8217 1.993122 3.470520 
1 1 1  -18   28   18 f   78.367   1.4796   61.884   1.6049   60.334   3.6127   63.123   2.8877   77.434   2.3327   79.300   1.8207 -1.865807 2.959181 
1 1 1  -18   28   19 o   46.015   1.3713   20.934   0.8754   24.490   2.0521   18.288   1.5268   49.353   2.0790   42.678   1.7887 6.674870 2.742604 
1 1 1  -18   28   20 o   24.375   2.3965   6.0128   0.8151   7.6431   1.7695   4.6203   1.5114   27.445   3.2237   21.306   3.5470 6.139116 4.793002 
1 1 1  -18   28   21 o   26.393   2.2512   7.1012   0.8197   6.8628   1.8555   7.2899   1.4684   25.941   3.5764   26.844   2.7350 -0.9034863 4.502323 
1 1 1  -18   28   22 o   19.039   3.3012   3.9204   0.8717   3.6587   1.9999   4.1226   1.5452   18.410   5.2018   19.669   4.0661 -1.259836 6.602469 
1 1 1  -18   28   23 o   35.439   1.7869   12.747   0.8932   11.750   1.7940   13.735   1.7787   34.037   2.6354   36.841   2.4140 -2.803841 3.573892 
1 1 1  -18   28   24 o   20.256   3.0185   4.4676   0.8796   2.1105   1.7172   6.9427   1.8033   14.527   4.9404   25.985   3.4698 -11.45863 6.037090 
1 1 1  -18   28   25 o   33.334   1.9505   11.512   0.8534   12.165   1.4285   10.543   2.1197   34.677   2.0597   31.990   3.3130 2.686184 3.901066 
1 1 1  -18   28   26 o   49.096   1.5073   24.171   0.9866   23.160   1.6282   25.725   2.5037   47.924   1.6987   50.268   2.4903 -2.344246 3.014517 
1 1 1  -18   28   27 o   29.201   2.5211   8.9780   0.9980   9.5447   1.7572   8.2330   2.3101   30.482   2.8823   27.920   4.1371 2.561831 5.042125 
1 1 1  -18   28   28 o   14.788   3.8028   2.0904   0.9816   1.5852   1.6159   2.8723   2.5006   13.009   4.7584   16.568   5.9332 -3.559018 7.605647 
1 1 1  -18   28   29 o   50.038   1.8479   25.641   1.2452   25.092   2.1012   26.441   3.0566   49.624   2.1172   50.451   3.0293 -0.8273239 3.695799 
1 1 1  -18   28   30 o   9.8447   3.2499  -1.0998   0.9708  -0.9800   1.4899  -1.3240   2.7863   8.2888   3.8277   11.401   5.2532 -3.111860 6.499857 
1 1 1  -18   28   31 o   17.520   3.7463   3.3271   0.9362   2.2395   1.4623   5.2623   2.6020   14.234   4.5526   20.807   5.9509 -6.573182 7.492630 
1 1 1  -18   28   32 o   21.548   3.6878   5.5246   1.0066   5.7139   1.4899   5.1302   3.1027   23.210   3.2096   19.886   6.6407 3.323540 7.375665 
1 1 1  -18   28   33 o   11.286   3.3229  -0.2116   1.0205   1.7572   1.5729  -3.8492   2.9061   12.916   4.6976   9.6559   4.7011 3.260142 6.645861 
1 1 1  -18   28   34 o   14.771   3.9679   2.3245   1.0525   2.1658   1.5944   2.6327   3.0966   13.839   4.7586   15.703   6.3507 -1.864432 7.935769 
1 1 1  -18   28   35 o   18.780   4.1559   4.0752   1.1006   2.0982   1.6251   8.2237   3.4099   13.532   4.7893   24.029   6.7934 -10.49716 8.311891 
1 1 1  -18   28   36 o   27.049   4.5000   10.040   1.7266   6.0518   3.0382   15.289   3.9997   20.347   6.5677   33.751   6.1535 -13.40333 9.000035 
1 1 1  -18   29    1 o  101.939   2.3022  104.094   3.3055   95.849   6.1809  113.572   7.1055   97.634   3.1653  106.244   3.3440 -8.609779 4.604494 
1 1 1  -18   29    2 o  119.506   2.3841  143.737   4.0273  137.576   8.0087  149.969   8.1009  116.918   3.4249  122.094   3.3175 -5.176353 4.768193 
1 1 1  -18   29    3 o   87.558   2.2666   77.102   2.8060   77.470   5.5572   76.726   5.6678   87.775   3.1656   87.341   3.2447 0.4343033 4.533111 
1 1 1  -18   29    4 o   64.392   2.2085   41.662   2.0096   42.928   4.1441   40.471   3.9014   65.336   3.1714   63.449   3.0745 1.887085 4.417037 
1 1 1  -18   29    5 o   37.500   2.8958   14.507   1.4841   16.994   2.7740   11.646   3.1918   41.089   3.3756   33.910   4.7062 7.179073 5.791663 
1 1 1  -18   29    6 o   28.127   4.1159   8.4451   1.6373   4.2947   3.2041   12.783   3.3485   20.738   6.7483   35.515   4.7141 -14.77776 8.231794 
1 1 1  -18   29    7 o   59.130   2.6719   34.933   2.2111   28.333   4.0212   42.996   4.9121   52.985   3.7947   65.276   3.7626 -12.29079 5.343869 
1 1 1  -18   29    8 f   42.968   2.9919   18.896   1.7887   15.535   3.6526   22.121   3.5051   39.125   4.6678   46.811   3.7440 -7.685196 5.983810 
1 1 1  -18   29    9 o   95.772   2.6388   92.736   3.5662   96.043   6.9704   89.272   7.3021   97.562   3.5723   93.983   3.8848 3.578537 5.277591 
1 1 1  -18   29   10 o   88.078   2.1241   77.832   3.7417   77.832   3.7417  ?   ?    88.078   2.1241  ?   ?       ?      ? 
1 1 1  -18   29   11 o   36.947   2.2658   13.704   1.6742   13.704   1.6742  ?   ?    36.947   2.2658  ?   ?       ?      ? 
1 1 1  -18   29   12 o   59.236   1.1192   33.974   0.7963   38.885   2.4637   31.629   1.1766   62.257   1.9787   56.214   1.0465 6.042580 2.238390 
1 1 1  -18   29   13 o  101.322   1.3978   98.901   1.7906  118.696   5.1886   88.470   2.7341  108.673   2.3873   93.970   1.4548 14.70251 2.795585 
1 1 1  -18   29   14 o   89.872   1.4444   80.866   1.7540   82.376   4.2701   79.814   2.9768   90.523   2.3586   89.221   1.6682 1.302002 2.888889 
1 1 1  -18   29   15 o   16.893   2.8116   3.2664   0.6490   0.8694   1.9968   4.4206   0.9615   12.818   5.1345   20.968   2.2928 -8.150076 5.623154 
1 1 1  -18   29   16 o   74.738   1.2914   55.398   1.3133   60.276   3.2072   52.015   2.2241   77.451   2.0705   72.025   1.5440 5.425781 2.582777 
1 1 1  -18   29   17 o   53.445   1.4424   28.763   1.0202   28.394   2.5682   29.006   1.6927   53.109   2.4179   53.781   1.5737 -0.6719437 2.884873 
1 1 1  -18   29   18 o   36.309   1.8839   13.581   0.8160   12.451   2.3716   14.174   1.2442   35.034   3.3847   37.584   1.6552 -2.550045 3.767740 
1 1 1  -18   29   19 o   87.313   1.5307   76.393   1.8627   80.238   4.1933   73.319   3.3515   89.230   2.3497   85.396   1.9624 3.833817 3.061374 
1 1 1  -18   29   20 o   9.1720   2.6559  -0.6799   0.6784  -2.9614   1.5053   1.1919   1.2349   6.7083   3.2912   11.636   4.1693 -4.927344 5.311805 
1 1 1  -18   29   21 o   13.742   3.1486   1.8096   0.7452   0.7588   1.6896   2.6388   1.3332   11.761   4.7180   15.723   4.1706 -3.961426 6.297099 
1 1 1  -18   29   22 o   57.907   1.6265   33.695   1.3014   35.417   3.0167   32.388   2.2886   59.133   2.5508   56.682   2.0188 2.450298 3.253032 
1 1 1  -18   29   23 o   16.977   3.7474   2.8873   0.9605   4.5220   2.4822   1.8555   1.5667   20.205   5.8232   13.748   4.7182 6.457089 7.494730 
1 1 1  -18   29   24 o   43.418   1.6301   19.051   0.9971   20.435   2.1350   17.839   1.8708   44.872   2.3790   41.963   2.2292 2.909279 3.260184 
1 1 1  -18   29   25 o   39.741   2.2395   16.263   1.2538   15.775   2.6081   16.715   2.4146   39.106   3.3347   40.376   2.9902 -1.269299 4.478951 
1 1 1  -18   29   26 o   15.991   3.4381   2.4459   0.8402   1.0045   1.3425   4.8568   2.2456   11.255   4.2900   20.726   5.3737 -9.471723 6.876109 
1 1 1  -18   29   27 o   34.943   2.0556   12.396   0.9714   11.566   1.6282   13.624   2.4084   33.667   2.4180   36.218   3.3249 -2.551544 4.111190 
1 1 1  -18   29   28 f   55.948   1.7716   31.970   1.3567   31.273   2.3531   32.920   3.2041   55.424   2.1229   56.472   2.8369 -1.048264 3.543209 
1 1 1  -18   29   29 o   9.3787   3.1461  -0.8668   0.7325  -1.0783   0.9923  -0.2703   2.7986   6.2883   2.9694   12.469   5.5476 -6.180806 6.292253 
1 1 1  -18   29   30 o   15.677   4.0687   2.5472   1.1276   2.1565   1.8524   3.1549   2.8815   14.353   5.1100   17.001   6.3330 -2.647685 8.137490 
1 1 1  -18   29   31 o   30.739   3.5051   11.239   1.2391   12.368   1.9415   9.2467   3.4253   34.417   2.8206   27.060   6.4178 7.356623 7.010293 
1 1 1  -18   29   32 o   18.178   3.5632   3.9313   1.0208   5.0289   1.5206   1.6896   3.1058   21.620   3.5168   14.736   6.1981 6.883372 7.126343 
1 1 1  -18   29   33 o   34.221   2.7553   12.614   1.1951   11.532   1.8555   14.570   3.3577   33.033   2.8085   35.410   4.7412 -2.376621 5.510646 
1 1 1  -18   29   34 o   14.353   4.1332   1.9570   1.0917   1.1244   1.5698   3.8584   3.5850   11.471   4.5677   17.235   6.8897 -5.764583 8.266308 
1 1 1  -18   29   35 o   15.044   4.2782   2.3826   1.1204   1.4776   1.5698   4.6387   3.9137   12.105   4.6318   17.982   7.1943 -5.876340 8.556382 
1 1 1  -18   30    1 o  157.072   2.7885  249.426   6.1893  238.599   12.402  260.214   12.356  153.629   4.0362  160.515   3.8487 -6.886551 5.577088 
1 1 1  -18   30    2 o   72.989   2.2615   53.565   2.3268   60.515   4.8568   47.174   4.4667   77.538   3.1319   68.440   3.2632 9.097900 4.522995 
1 1 1  -18   30    3 o   44.658   2.7998   20.190   1.7553   16.816   3.4007   23.790   3.6280   40.770   4.1706   48.547   3.7366 -7.777454 5.599680 
1 1 1  -18   30    4 o   50.431   2.5250   26.002   1.7658   31.064   3.4683   20.751   3.5973   55.551   3.1217   45.311   3.9696 10.24007 5.050053 
1 1 1  -18   30    5 o   91.118   2.4651   83.483   3.1597   87.850   6.8137   79.706   5.8921   93.297   3.6516   88.940   3.3124 4.357124 4.930156 
1 1 1  -18   30    6 o   78.394   2.3010   61.754   2.5431   65.646   5.4067   58.297   4.8015   80.702   3.3498   76.085   3.1554 4.617027 4.601903 
1 1 1  -18   30    7 o   47.914   2.5845   23.066   1.7006   23.986   3.9997   22.386   2.9583   48.681   4.1081   47.147   3.1373 1.534344 5.169070 
1 1 1  -18   30    8 o   67.778   2.6786   46.420   2.5673   45.361   5.0934   47.496   5.1763   66.996   3.8012   68.560   3.7750 -1.563492 5.357278 
1 1 1  -18   30    9 o   37.198   3.4316   14.221   1.7798   16.309   3.4683   12.021   3.6557   40.097   4.3248   34.299   5.3292 5.798927 6.863277 
1 1 1  -18   30   10 o   50.594   2.1161   25.691   2.1412   25.691   2.1412  ?   ?    50.594   2.1161  ?   ?       ?      ? 
1 1 1  -18   30   11 o   13.989   5.3404   1.4162   2.0828   1.4162   2.0828  ?   ?    13.989   5.3404  ?   ?       ?      ? 
1 1 1  -18   30   12 o   76.366   2.2386   58.586   3.4191   58.586   3.4191  ?   ?    76.366   2.2386  ?   ?       ?      ? 
1 1 1  -18   30   13 o   21.732   2.3968   5.4965   0.4531   3.7202   1.7265   6.1286   0.6144   18.726   4.6300   24.737   1.2418 -6.011681 4.793628 
1 1 1  -18   30   14 o   28.144   1.7714   7.7011   0.5641   8.7153   1.8862   7.2683   0.8049   29.361   3.2121   26.928   1.4945 2.432901 3.542766 
1 1 1  -18   30   15 o   51.589   1.3491   25.890   0.9013   30.281   2.4883   23.396   1.4131   54.868   2.2676   48.311   1.4625 6.556709 2.698295 
1 1 1  -18   30   16 f   13.257   2.4208   1.6789   0.5669  -0.2212   1.3332   3.0843   0.9861   9.0321   3.9354   17.482   2.8203 -8.450137 4.841673 
1 1 1  -18   30   17 o   68.859   1.3290   47.645   1.2834   47.404   2.7679   47.853   2.3931   68.673   2.0152   69.044   1.7330 -0.3703384 2.657924 
1 1 1  -18   30   18 o   23.004   2.8632   6.0860   0.7690   3.7693   2.0552   7.4711   1.2288   18.771   5.2634   27.236   2.2558 -8.464771 5.726415 
1 1 1  -18   30   19 o   27.687   2.3459   7.7180   0.7963   8.0486   2.3163   7.5448   1.2134   28.009   4.1349   27.366   2.2171 0.6428642 4.691809 
1 1 1  -18   30   20 o   12.014   3.4833   0.6387   0.9064   0.4700   2.2856   0.7496   1.5022   12.764   5.3403   11.264   4.4737 1.500258 6.966501 
1 1 1  -18   30   21 o   8.4905   2.6164  -0.3725   0.6158  -1.1612   1.2995   0.3379   1.1704   7.5470   3.5193   9.4340   3.8726 -1.886936 5.232863 
1 1 1  -18   30   22 o   28.527   2.1920   8.6950   0.8210   5.1210   1.6497   12.236   1.6343   22.289   3.7006   34.764   2.3505 -12.47534 4.384030 
1 1 1  -18   30   23 o   60.271   1.7408   36.054   1.4034   41.328   3.6127   32.704   2.2948   63.645   2.8382   56.897   2.0166 6.747250 3.481635 
1 1 1  -18   30   24 o   11.931   3.3408   0.9199   0.8432   0.5990   1.7019   1.2349   1.6712   11.377   4.6699   12.485   4.7785 -1.107947 6.681509 
1 1 1  -18   30   25 o   14.837   3.4361   2.0419   0.9450   0.0246   2.2702   3.4806   1.6189   11.904   5.1604   17.770   4.5385 -5.866049 6.872216 
1 1 1  -18   30   26 o   21.803   3.1301   5.2985   0.8171   5.6433   1.2442   4.6387   2.3808   23.478   2.6496   20.128   5.6719 3.350437 6.260280 
1 1 1  -18   30   27 o   28.124   2.6651   8.0935   1.0019   7.0810   1.6282   9.7137   2.6051   26.133   3.1151   30.116   4.3251 -3.982721 5.330124 
1 1 1  -18   30   28 o   12.036   3.1607   0.4710   0.8907   2.3931   1.4254  -2.7310   2.3747   14.713   4.4592   9.3590   4.4805 5.353777 6.321364 
1 1 1  -18   30   29 o   24.240   3.3995   6.5934   1.0347   6.4973   1.6374   6.7584   2.8109   24.848   3.2948   23.633   5.9473 1.214800 6.798982 
1 1 1  -18   30   30 o   32.350   3.0275   11.980   1.1515   13.372   1.8555   9.7014   3.0351   35.966   2.5795   28.735   5.4780 7.231373 6.054981 
1 1 1  -18   30   31 o   25.951   3.5414   7.9507   1.1717   8.4296   1.9323   7.2131   2.9768   28.063   3.4428   23.840   6.1897 4.222725 7.082782 
1 1 1  -18   30   32 o   16.565   3.8858   3.1639   1.1130   4.0212   1.6343   1.3332   3.4898   18.525   4.4584   14.606   6.3655 3.918639 7.771553 
1 1 1  -18   30   33 o   17.050   3.3447   3.2079   1.0575   5.2040   1.5667  -0.9370   3.2532   21.874   3.5813   12.227   5.6500 9.647202 6.689396 
1 1 1  -18   30   34 o   9.2789   3.3120  -1.9697   0.7439  -2.8017   0.9462   1.0906   3.4806   4.5386   2.2862   14.019   6.2169 -9.480583 6.623963 
1 1 1  -18   30   35 o   20.069   4.5042   5.7205   1.4140   5.6709   2.2641   5.8030   3.7663   20.918   5.3817   19.219   7.2241 1.699261 9.008392 
1 1 1  -18   31    1 o  101.321   2.2424  103.462   3.2106  106.177   6.3498  100.685   6.4942  102.684   3.0919   99.957   3.2485 2.727295 4.484712 
1 1 1  -18   31    2 o  117.592   2.4487  139.473   4.0706  140.412   8.2913  138.569   7.9964  117.965   3.5143  117.219   3.4109 0.7464752 4.897400 
1 1 1  -18   31    3 o   33.714   3.1457   11.604   1.4319   11.969   2.4668   11.099   3.4130   34.434   3.5819   32.994   5.1721 1.440228 6.291341 
1 1 1  -18   31    4 o   43.923   2.9501   19.659   1.8093   23.805   3.6987   15.689   3.5420   48.531   3.8106   39.316   4.5046 9.215244 5.900183 
1 1 1  -18   31    5 o   35.254   3.1921   12.618   1.5866   12.614   3.3208   12.623   3.0382   35.223   4.7140   35.284   4.3053 -0.6087875E-01 6.384162 
1 1 1  -18   31    6 o   91.754   2.5710   84.967   3.3261   86.821   7.0072   83.291   6.3314   92.668   3.7808   90.839   3.4849 1.828720 5.141926 
1 1 1  -18   31    7 o   57.257   2.2996   33.487   1.8249   38.034   3.4652   28.428   3.8554   61.476   2.8183   53.038   3.6345 8.438683 4.599232 
1 1 1  -18   31    8 o   35.273   2.8686   12.615   1.4286   12.660   2.7709   12.568   2.9491   35.353   3.9190   35.192   4.1900 0.1610031 5.737132 
1 1 1  -18   31    9 o   72.281   2.0801   52.634   2.1233   48.482   4.1564   56.970   4.3407   69.357   2.9964   75.205   2.8859 -5.847763 4.160176 
1 1 1  -18   31   10 f   59.074   2.4883   35.095   2.9399   35.095   2.9399  ?   ?    59.074   2.4883  ?   ?       ?      ? 
1 1 1  -18   31   11 o   38.464   2.3680   14.875   1.8217   14.875   1.8217  ?   ?    38.464   2.3680  ?   ?       ?      ? 
1 1 1  -18   31   12 o   32.002   2.6638   10.316   1.7050   10.316   1.7050  ?   ?    32.002   2.6638  ?   ?       ?      ? 
1 1 1  -18   31   13 o   56.359   2.0359   31.909   2.2948   31.909   2.2948  ?   ?    56.359   2.0359  ?   ?       ?      ? 
1 1 1  -18   31   14 o   65.941   1.3041   43.400   1.0325   44.424   3.0874   42.885   1.5514   66.447   2.3232   65.434   1.1854 1.012772 2.608139 
1 1 1  -18   31   15 o   55.152   1.2601   30.469   0.9337   30.864   2.2979   30.198   1.5729   55.417   2.0733   54.887   1.4328 0.5300369 2.520191 
1 1 1  -18   31   16 o   98.891   1.5238   97.236   2.0796  107.495   4.9060   89.687   3.6096  103.302   2.3746   94.479   1.9103 8.822556 3.047581 
1 1 1  -18   31   17 o   14.869   3.0406   1.9788   0.6589   4.1441   1.8616   0.7926   1.0199   19.659   4.7754   10.079   3.7651 9.579528 6.081159 
1 1 1  -18   31   18 o   26.669   2.1498   7.4275   0.7516   6.1809   1.8063   8.3159   1.2872   24.610   3.6699   28.728   2.2403 -4.117662 4.299690 
1 1 1  -18   31   19 o   7.7614   2.5056  -0.7433   0.6001  -0.6052   1.3486  -0.8540   1.0813   8.4637   3.8056   7.0591   3.2603 1.404517 5.011203 
1 1 1  -18   31   20 o   16.190   3.3883   2.7656   0.8138   2.7709   1.9476   2.7617   1.3978   16.327   5.2573   16.053   4.2758 0.2747421 6.776589 
1 1 1  -18   31   21 o   10.514   3.1993  -0.1512   0.8798  -1.0107   1.9538   0.5530   1.6005   9.9264   4.5109   11.101   4.5380 -1.174730 6.398552 
1 1 1  -18   31   22 o   17.506   3.0217   3.3041   0.8308   1.2411   1.7971   5.0780   1.5452   12.804   4.9415   22.208   3.4790 -9.403402 6.043310 
1 1 1  -18   31   23 o   19.143   3.6727   4.0044   1.0016   4.8937   2.3347   3.3362   1.7541   20.868   5.5114   17.418   4.8557 3.450716 7.345305 
1 1 1  -18   31   24 o   49.179   1.6993   24.687   1.1757   27.172   2.3286   22.152   2.3747   51.739   2.2503   46.619   2.5469 5.119793 3.398588 
1 1 1  -18   31   25 o   26.044   2.7437   7.0223   0.9869   7.9595   2.3316   6.3345   1.7111   27.405   4.2540   24.683   3.4661 2.722023 5.487322 
1 1 1  -18   31   26 o   36.014   2.2465   13.434   1.1128   13.345   1.9599   13.551   2.5743   36.048   2.7185   35.981   3.5774 0.6696320E-01 4.493097 
1 1 1  -18   31   27 o   26.055   3.2423   6.8344   1.0720   4.8875   1.6189   10.651   3.1734   21.132   3.9766   30.977   5.1221 -9.845228 6.484530 
1 1 1  -18   31   28 o   26.908   2.6071   7.1885   0.9215   5.3268   1.4316   10.552   2.5866   22.556   3.1733   31.259   4.1374 -8.703457 5.214203 
1 1 1  -18   31   29 o   15.271   3.8986   2.3988   0.9966   2.1412   1.5421   2.8692   2.8170   14.052   4.6817   16.491   6.2353 -2.438920 7.797285 
1 1 1  -18   31   30 o   12.408   3.7702   0.6889   1.0717   0.3287   1.6650   1.3394   3.0075   10.503   4.4825   14.313   6.0634 -3.810449 7.540425 
1 1 1  -18   31   31 o   16.099   4.1860   2.8729   1.1411   2.1780   1.7603   4.1533   3.2440   14.058   4.9836   18.139   6.7270 -4.081058 8.371950 
1 1 1  -18   31   32 f   14.558   3.6710   2.2081   1.0191   3.1273   1.5667   0.4977   2.9153   16.204   4.6124   12.912   5.7124 3.292074 7.342067 
1 1 1  -18   31   33 f   14.031   3.6631   1.9243   0.9926   2.7464   1.4285   0.0522   3.2532   15.208   4.4288   12.854   5.8359 2.353608 7.326130 
1 1 1  -18   31   34 o   10.643   3.5795  -0.5154   0.9795  -0.6328   1.3117  -0.1690   3.8676   7.9204   3.6308   13.365   6.1700 -5.444277 7.159029 
1 1 1  -18   32    1 o   82.016   2.1807   67.805   2.5290   69.267   5.0749   66.352   5.0411   82.902   3.0608   81.129   3.1069 1.772926 4.361312 
1 1 1  -18   32    2 o   88.326   2.2884   78.795   2.8458   80.649   5.4467   76.766   5.9597   89.459   3.0442   87.192   3.4176 2.267311 4.576782 
1 1 1  -18   32    3 o   21.858   4.6554   4.9012   1.5840   3.3515   2.9676   6.6755   3.3976   18.779   6.4888   24.936   6.6775 -6.157038 9.310883 
1 1 1  -18   32    4 f   27.458   4.2383   8.2028   1.6944   12.316   3.2963   3.8523   3.4867   34.764   4.7410   20.153   7.0267 14.61093 8.476532 
1 1 1  -18   32    5 o   75.538   2.5861   57.760   2.7505   58.515   5.2439   56.927   5.7846   76.106   3.4451   74.970   3.8579 1.136436 5.172265 
1 1 1  -18   32    6 o   42.877   2.4929   18.586   1.4987   22.392   3.1488   15.130   2.8600   47.089   3.3435   38.664   3.6985 8.424168 4.985774 
1 1 1  -18   32    7 o   42.795   2.7368   18.338   1.6240   16.650   2.8447   20.582   3.7847   40.580   3.5050   45.010   4.2043 -4.429874 5.473645 
1 1 1  -18   32    8 o   77.926   2.3296   61.068   2.5376   58.337   4.6049   64.420   5.6525   76.055   3.0274   79.798   3.5418 -3.742393 4.659282 
1 1 1  -18   32    9 o   41.542   2.1187   17.332   1.7603   17.332   1.7603  ?   ?    41.542   2.1187  ?   ?       ?      ? 
1 1 1  -18   32   10 o   86.231   2.1713   74.717   3.7448   74.717   3.7448  ?   ?    86.231   2.1713  ?   ?       ?      ? 
1 1 1  -18   32   11 o   18.400   4.9794   3.5942   1.8770   3.5942   1.8770  ?   ?    18.400   4.9794  ?   ?       ?      ? 
1 1 1  -18   32   12 o   57.397   2.4968   33.178   2.8662   33.178   2.8662  ?   ?    57.397   2.4968  ?   ?       ?      ? 
1 1 1  -18   32   13 o   29.457   3.3581   8.7890   1.9784   8.7890   1.9784  ?   ?    29.457   3.3581  ?   ?       ?      ? 
1 1 1  -18   32   14 o   56.525   2.4755   32.188   2.7986   32.188   2.7986  ?   ?    56.525   2.4755  ?   ?       ?      ? 
1 1 1  -18   32   15 o   62.219   1.3409   37.454   1.0069   43.530   3.1058   34.538   1.4899   65.732   2.3625   58.706   1.2690 7.025681 2.681707 
1 1 1  -18   32   16 o   13.767   3.1551   1.1417   0.5771   4.4390   2.2948   0.0338   0.7711   20.286   5.5129   7.2478   3.0703 13.03836 6.310183 
1 1 1  -18   32   17 o   26.904   2.4409   7.2810   0.7587   7.6278   2.4023   7.1209   1.1090   27.212   4.4141   26.596   2.0849 0.6158333 4.881720 
1 1 1  -18   32   18 o   36.197   1.9936   13.538   0.9096   12.340   2.4238   14.257   1.4561   34.759   3.4866   37.635   1.9345 -2.875778 3.987297 
1 1 1  -18   32   19 o   57.599   1.4738   33.378   1.1858   34.299   2.6296   32.622   2.1596   58.280   2.2560   56.918   1.8971 1.361736 2.947685 
1 1 1  -18   32   20 o   10.581   2.9712   0.1388   0.7174   1.7879   1.6404  -1.1428   1.2749   13.702   4.8157   7.4596   3.4814 6.242857 5.942339 
1 1 1  -18   32   21 o   45.761   1.8090   20.574   1.1337   26.969   2.8140   16.260   1.8985   51.469   2.7336   40.053   2.3700 11.41622 3.617951 
1 1 1  -18   32   22 o   14.973   3.3879   2.3515   0.8159   1.9354   1.5913   2.7894   1.6742   13.897   4.7557   16.049   4.8265 -2.152292 6.775828 
1 1 1  -18   32   23 o   27.981   2.9588   8.7715   1.0466   5.8091   2.3009   11.244   1.9200   22.834   5.1595   33.129   2.8978 -10.29514 5.917607 
1 1 1  -18   32   24 o   14.823   2.6691   1.5080   0.7437   5.4497   1.7787  -1.3240   1.2780   22.431   4.1186   7.2151   3.3961 15.21633 5.338166 
1 1 1  -18   32   25 o   14.237   3.5140   0.8043   1.0560   4.6203   2.4299  -2.1289   1.8678   20.023   5.7587   8.4514   4.0287 11.57129 7.028004 
1 1 1  -18   32   26 o   37.467   2.2888   14.676   1.2065   15.704   2.3531   13.594   2.4760   38.916   3.0234   36.019   3.4371 2.896450 4.577614 
1 1 1  -18   32   27 o   15.991   3.3447   2.4871   0.9879   4.3592   1.4377  -1.6251   3.1580   19.994   3.7341   11.988   5.5501 8.005329 6.689328 
1 1 1  -18   32   28 o   11.259   3.3942  -0.0353   0.9631   1.1735   1.4162  -2.6051   3.0106   11.618   4.4127   10.900   5.1584 0.7179632 6.788353 
1 1 1  -18   32   29 o   16.751   3.9948   3.0472   1.0028   2.2026   1.5114   4.7124   2.9798   14.098   4.6348   19.405   6.5079 -5.307034 7.989614 
1 1 1  -18   32   30 o   16.230   3.7810   2.9490   1.0584   3.8185   1.5944   1.2319   3.1488   18.171   4.4227   14.290   6.1338 3.880213 7.562000 
1 1 1  -18   32   31 o   44.352   2.1830   20.275   1.2728   17.713   2.0244   24.613   3.4283   41.222   2.4556   47.482   3.6101 -6.260616 4.366089 
1 1 1  -18   32   32 o   19.013   4.4069   4.3760   1.1649   3.6342   1.6404   6.1931   4.0182   17.477   4.6217   20.549   7.5050 -3.072092 8.813862 
1 1 1  -18   32   33 o   28.233   3.9685   9.4856   1.2239   8.5494   1.7326   11.738   4.1687   28.203   3.0717   28.264   7.3186 -0.6134796E-01 7.937064 
1 1 1  -18   32   34 o   10.808   3.4163  -0.2921   1.0448   0.9308   1.4868  -3.1826   3.5144   10.800   4.3875   10.816   5.2376 -0.1653671E-01 6.832525 
1 1 1  -18   33    1 o   94.708   2.5598   90.879   3.4211   98.955   6.9151   82.972   6.7707   98.915   3.4955   90.501   3.7407 8.414063 5.119644 
1 1 1  -18   33    2 o   14.917   4.1248   0.9097   1.3309   3.0843   2.9245  -0.9062   2.4422   18.235   6.4278   11.600   5.1710 6.634666 8.249599 
1 1 1  -18   33    3 o   29.273   3.9076   8.9777   1.5441   10.675   3.4683   7.6155   2.7832   31.755   5.6647   26.790   5.3840 4.965214 7.815120 
1 1 1  -18   33    4 o   19.118   4.1160   3.6269   1.2979   5.1487   2.0920   1.1397   3.4191   22.025   4.8785   16.210   6.6306 5.815775 8.231907 
1 1 1  -18   33    5 o   23.185   4.1967   5.5705   1.3712   3.8216   2.3685   7.9749   3.2563   19.126   5.7384   27.244   6.1253 -8.118315 8.393360 
1 1 1  -18   33    6 o   34.279   4.0485   12.443   1.8580   13.431   3.3761   11.234   4.1318   36.265   4.6548   32.293   6.6253 3.972149 8.097005 
1 1 1  -18   33    7 o   18.409   4.5438   2.9848   1.4994   4.8138   3.1979   1.3701   2.8232   21.456   6.7152   15.363   6.1230 6.092837 9.087681 
1 1 1  -18   33    8 o   15.513   4.5221  -0.3694   1.7584   3.2594   3.7294  -3.6065   3.3270   19.455   7.2131   11.571   5.4560 7.883415 9.044214 
1 1 1  -18   33    9 o   46.214   2.5692   21.513   2.3747   21.513   2.3747  ?   ?    46.214   2.5692  ?   ?       ?      ? 
1 1 1  -18   33   10 f   57.598   2.1654   33.353   2.4945   33.353   2.4945  ?   ?    57.598   2.1654  ?   ?       ?      ? 
1 1 1  -18   33   11 o   11.507   4.4465   0.8970   1.4561   0.8970   1.4561  ?   ?    11.507   4.4465  ?   ?       ?      ? 
1 1 1  -18   33   12 o   57.774   2.1429   33.558   2.4760   33.558   2.4760  ?   ?    57.774   2.1429  ?   ?       ?      ? 
1 1 1  -18   33   13 o   98.469   2.3617   97.656   4.6510   97.656   4.6510  ?   ?    98.469   2.3617  ?   ?       ?      ? 
1 1 1  -18   33   14 o   31.246   2.8168   9.8703   1.7603   9.8703   1.7603  ?   ?    31.246   2.8168  ?   ?       ?      ? 
1 1 1  -18   33   15 o   53.025   2.1928   28.315   2.3255   28.315   2.3255  ?   ?    53.025   2.1928  ?   ?       ?      ? 
1 1 1  -18   33   16 o   35.145   1.4495   11.709   0.6386   15.173   1.9139   9.9748   0.9585   38.765   2.4685   31.525   1.5202 7.239740 2.899073 
1 1 1  -18   33   17 o   38.240   1.4526   13.791   0.7273   19.464   2.0490   10.669   1.1274   43.904   2.3335   32.576   1.7304 11.32814 2.905119 
1 1 1  -18   33   18 o   39.898   1.7198   16.087   0.8998   16.168   2.3163   16.036   1.4715   39.883   2.9039   39.913   1.8434 -0.2997971E-01 3.439551 
1 1 1  -18   33   19 o   15.774   3.4700   2.5398   0.7980   2.3316   2.3777   2.6450   1.2012   15.846   5.7746   15.702   3.8494 0.1444025 6.939964 
1 1 1  -18   33   20 o   19.628   2.8909   4.3448   0.7798   2.3808   1.7541   5.9167   1.4039   15.177   4.9931   24.079   2.9153 -8.901299 5.781848 
1 1 1  -18   33   21 o   13.674   3.5337   1.7021   0.8851   1.5698   2.0091   1.8063   1.5821   13.768   5.2481   13.579   4.7334 0.1886234 7.067381 
1 1 1  -18   33   22 o   13.532   3.3122   1.7559   0.7953   1.0660   1.7142   2.3531   1.4838   12.236   4.8043   14.828   4.5608 -2.591292 6.624415 
1 1 1  -18   33   23 o   28.150   2.6607   8.5268   0.9536   13.480   2.1074   4.4329   1.7418   36.228   2.9085   20.072   4.4563 16.15662 5.321467 
1 1 1  -18   33   24 o   12.544   3.4533   1.1691   0.8062   1.9753   2.2303   0.7127   1.2626   14.705   5.5516   10.383   4.1085 4.321889 6.906542 
1 1 1  -18   33   25 o   14.315   2.9390   1.2747   0.8095  -1.4193   1.3947   5.0012   1.9292   7.5168   3.5409   21.113   4.6919 -13.59662 5.878050 
1 1 1  -18   33   26 o   23.007   3.6136   6.0479   1.1401   6.6939   2.4668   5.4927   2.1197   24.084   5.2663   21.931   4.9497 2.152315 7.227277 
1 1 1  -18   33   27 o   33.368   3.0481   12.190   1.4027   12.730   2.5436   11.526   3.1273   34.569   3.6790   32.167   4.8610 2.402344 6.096279 
1 1 1  -18   33   28 o   18.954   3.4330   4.2533   0.9680   5.3883   1.5299   2.2979   2.6358   22.568   3.3895   15.339   5.9710 7.228504 6.865979 
1 1 1  -18   33   29 o   14.793   3.8961   2.2100   0.9497   2.1197   1.3455   2.4269   3.2287   13.744   4.3642   15.842   6.4555 -2.097675 7.792284 
1 1 1  -18   33   30 o   14.638   3.9767   2.1489   1.0780   1.2872   1.7234   3.5881   2.8785   12.170   4.8048   17.106   6.3381 -4.935890 7.953443 
1 1 1  -18   33   31 o   14.236   4.2478   0.5449   1.2386  -1.8186   1.7787   5.9658   4.0796   8.2130   3.9189   20.260   7.5377 -12.04678 8.495617 
1 1 1  -18   33   32 o   13.507   3.7094   1.7014   0.8446   1.8985   1.1028   1.0568   3.6065   12.873   3.9265   14.142   6.2946 -1.269608 7.418863 
1 1 1  -18   33   33 o   13.161   3.7594   0.8644   0.7797  -0.5868   1.0230   5.5142   3.2778   6.9395   3.1917   19.383   6.8077 -12.44309 7.518785 
1 1 1  -18   34    1 o   95.816   2.6255   93.127   3.5484   92.578   6.8014   93.727   7.4189   95.577   3.5581   96.055   3.8618 -0.4779816 5.251001 
1 1 1  -18   34    2 o   63.678   2.5257   41.172   2.2620   42.483   4.3192   39.730   4.7493   64.799   3.3328   62.557   3.7960 2.242283 5.051444 
1 1 1  -18   34    3 o   38.638   2.7473   15.210   1.4863   15.735   2.7863   14.610   3.1857   39.406   3.5354   37.869   4.2061 1.536999 5.494576 
1 1 1  -18   34    4 o   43.038   2.9342   18.816   1.7766   19.725   3.8246   18.026   3.3178   43.968   4.3493   42.108   3.9396 1.860561 5.868309 
1 1 1  -18   34    5 o   28.893   4.6833   9.0860   1.8762   8.0947   3.7663   10.070   3.7386   27.233   6.9028   30.554   6.3312 -3.321028 9.366594 
1 1 1  -18   34    6 o   15.875   4.5808   1.1556   1.6275   1.5636   3.1918   0.7311   3.3208   16.279   6.5035   15.472   6.4528 0.8067732 9.161531 
1 1 1  -18   34    7 o   37.935   3.8526   15.290   1.9451   20.337   4.0120   10.540   3.7755   44.587   4.4992   31.284   6.2553 13.30247 7.705276 
1 1 1  -18   34    8 o   14.778   4.3155   0.8113   1.4582   1.0168   3.1089   0.6298   2.7464   15.400   6.3149   14.156   5.8837 1.244358 8.631098 
1 1 1  -18   34    9 o   35.051   3.2559   12.435   2.2825   12.435   2.2825  ?   ?    35.051   3.2559  ?   ?       ?      ? 
1 1 1  -18   34   10 o   58.229   2.5192   34.161   2.9338   34.161   2.9338  ?   ?    58.229   2.5192  ?   ?       ?      ? 
1 1 1  -18   34   11 o   35.027   3.0521   12.414   2.1381   12.414   2.1381  ?   ?    35.027   3.0521  ?   ?       ?      ? 
1 1 1  -18   34   12 o   78.015   2.2583   61.286   3.5236   61.286   3.5236  ?   ?    78.015   2.2583  ?   ?       ?      ? 
1 1 1  -18   34   13 o   41.746   2.4321   17.575   2.0306   17.575   2.0306  ?   ?    41.746   2.4321  ?   ?       ?      ? 
1 1 1  -18   34   14 o   59.384   2.3822   35.568   2.8293   35.568   2.8293  ?   ?    59.384   2.3822  ?   ?       ?      ? 
1 1 1  -18   34   15 o   45.277   2.4731   20.708   2.2395   20.708   2.2395  ?   ?    45.277   2.4731  ?   ?       ?      ? 
1 1 1  -18   34   16 o   19.701   5.2067   4.2209   2.0828   4.2209   2.0828  ?   ?    19.701   5.2067  ?   ?       ?      ? 
1 1 1  -18   34   17 o   19.745   2.5619   3.9345   0.6102   4.5834   1.8063   3.6035   0.9216   20.619   4.5046   18.871   2.4419 1.747955 5.123853 
1 1 1  -18   34   18 o   18.314   2.6951   3.7641   0.6428   2.4545   1.6189   4.6264   1.0660   15.269   4.7778   21.360   2.4953 -6.091228 5.390117 
1 1 1  -18   34   19 o   46.814   1.7627   22.011   1.1182   23.676   2.7464   20.868   1.8862   48.184   2.8499   45.444   2.0753 2.739723 3.525461 
1 1 1  -18   34   20 o   17.436   3.4724   3.0080   0.9056   5.6986   2.3316   1.2995   1.4807   22.616   5.2512   12.256   4.5449 10.35994 6.944843 
1 1 1  -18   34   21 o   10.351   3.0185   0.4249   0.7010   0.7711   1.6159   0.1597   1.2380   11.462   4.6072   9.2396   3.9010 2.221853 6.036935 
1 1 1  -18   34   22 o   29.934   2.6071   9.1316   1.0803   11.677   2.5682   7.2837   1.8647   33.397   3.8450   26.472   3.5220 6.924314 5.214251 
1 1 1  -18   34   23 o   22.221   3.2905   5.4667   1.0018   4.6694   1.9354   6.3222   2.0767   20.438   4.8093   24.003   4.4922 -3.564325 6.581006 
1 1 1  -18   34   24 o   18.421   3.6067   3.8711   0.9896   3.0566   2.1412   4.5711   1.8401   16.637   5.5166   20.205   4.6475 -3.568722 7.213312 
1 1 1  -18   34   25 o   8.2489   2.7118  -1.4092   0.7734  -2.3439   1.4561  -0.3502   1.6497   6.8789   3.3428   9.6189   4.2710 -2.740025 5.423618 
1 1 1  -18   34   26 o   13.137   3.6678   1.3906   0.9599   2.0275   2.4054   0.9677   1.5974   14.716   5.7091   11.559   4.6062 3.156783 7.335579 
1 1 1  -18   34   27 o   27.075   2.9915   8.0785   1.1012   8.5494   2.0675   7.5418   2.3562   28.345   3.6470   25.804   4.7430 2.540592 5.982963 
1 1 1  -18   34   28 o   15.971   3.8000   2.6396   0.8464   1.8340   1.2012   4.5619   2.8662   12.910   4.1258   19.032   6.3825 -6.122055 7.599955 
1 1 1  -18   34   29 o   18.087   3.6938   3.9634   1.1080   5.4159   1.8186   1.6988   2.8355   21.761   4.3324   14.413   5.9838 7.347306 7.387520 
1 1 1  -18   34   30 o   15.748   3.8973   2.8238   1.1257   3.6557   1.7326   1.2810   3.2133   17.392   4.8185   14.103   6.1269 3.288486 7.794634 
1 1 1  -18   34   31 o   25.068   3.7719   7.0136   1.1252   5.1610   1.6374   11.084   3.5973   21.246   4.0001   28.889   6.3959 -7.643164 7.543787 
1 1 1  -18   34   32 o   10.947   3.5311   0.0427   0.8342  -0.6482   1.1305   1.9876   3.1826   7.2733   3.3494   14.621   6.2173 -7.347236 7.062147 
1 1 1  -18   35    1 o   33.308   3.8374   11.515   1.7542   9.4126   3.2102   14.048   3.8676   29.709   5.6077   36.907   5.2398 -7.198042 7.674756 
1 1 1  -18   35    2 o   46.978   2.6158   22.370   1.7337   20.146   3.3178   24.803   3.6311   44.533   3.7251   49.423   3.6735 -4.890530 5.231675 
1 1 1  -18   35    3 o   25.782   4.3052   7.0338   1.5328   9.4402   3.5451   5.2009   2.7003   29.574   6.1930   21.989   5.9822 7.585167 8.610425 
1 1 1  -18   35    4 o   41.382   3.5165   17.929   1.9997   21.184   3.8123   14.337   4.2056   45.573   4.1827   37.191   5.6540 8.382366 7.032984 
1 1 1  -18   35    5 o   25.569   4.6190   7.0489   1.7665   10.402   3.6372   3.8830   3.4345   31.130   6.0583   20.009   6.9742 11.12070 9.238053 
1 1 1  -18   35    6 o   16.375   4.6916   1.1670   1.7174  -0.1628   3.2563   2.6511   3.6342   14.322   6.1939   18.428   7.0485 -4.106179 9.383257 
1 1 1  -18   35    7 o   19.452   4.6624   1.5485   1.8544  -3.5389   3.2410   8.3528   4.3346   11.386   5.3737   27.517   7.6206 -16.13036 9.324715 
1 1 1  -18   35    8 o   69.604   2.8447   49.334   2.7946   47.155   5.3361   51.729   5.8675   68.027   3.9220   71.181   4.1215 -3.153976 5.689386 
1 1 1  -18   35    9 o   41.415   2.5553   17.298   2.1166   17.298   2.1166  ?   ?    41.415   2.5553  ?   ?       ?      ? 
1 1 1  -18   35   10 o   45.220   2.3267   20.601   2.1043   20.601   2.1043  ?   ?    45.220   2.3267  ?   ?       ?      ? 
1 1 1  -18   35   11 o   30.829   2.7353   9.6061   1.6865   9.6061   1.6865  ?   ?    30.829   2.7353  ?   ?       ?      ? 
1 1 1  -18   35   12 o   12.748   4.5357   1.4623   1.4592   1.4623   1.4592  ?   ?    12.748   4.5357  ?   ?       ?      ? 
1 1 1  -18   35   13 o   31.090   2.6975   9.7782   1.6773   9.7782   1.6773  ?   ?    31.090   2.6975  ?   ?       ?      ? 
1 1 1  -18   35   14 o   31.801   2.7870   10.251   1.7725   10.251   1.7725  ?   ?    31.801   2.7870  ?   ?       ?      ? 
1 1 1  -18   35   15 o   33.252   2.5591   11.194   1.7019   11.194   1.7019  ?   ?    33.252   2.5591  ?   ?       ?      ? 
1 1 1  -18   35   16 o   27.419   3.1258   7.6708   1.7142   7.6708   1.7142  ?   ?    27.419   3.1258  ?   ?       ?      ? 
1 1 1  -18   35   17 o   8.8647   2.5399   0.1976   0.4356  -1.6036   1.8647   0.7465   0.5683   9.0215   4.2104   8.7079   2.8421 0.3135242 5.079833 
1 1 1  -18   35   18 o   65.471   1.4900   42.204   1.2907   48.925   3.4099   38.111   2.0767   69.426   2.4558   61.516   1.6879 7.909950 2.979921 
1 1 1  -18   35   19 o   7.2543   2.3751  -1.1494   0.6026  -2.0951   1.3240  -0.3594   1.1059   6.6568   3.2219   7.8517   3.4905 -1.194897 4.750191 
1 1 1  -18   35   20 o   15.236   3.4535   2.2824   0.9136   0.4823   2.4607   3.3454   1.4531   12.955   5.4862   17.517   4.1964 -4.561780 6.907094 
1 1 1  -18   35   21 o   21.583   2.9385   4.8744   0.8669   7.7937   2.0613   2.7556   1.4961   27.307   3.7743   15.860   4.5049 11.44688 5.877026 
1 1 1  -18   35   22 o   19.715   3.3847   4.3035   0.9321   5.2623   2.0429   3.4990   1.7142   21.714   4.8304   17.715   4.7426 3.998747 6.769460 
1 1 1  -18   35   23 o   10.595   3.1690   0.2473   0.8269  -0.2488   1.7910   0.6728   1.5360   10.217   4.5043   10.973   4.4589 -0.7555075 6.338062 
1 1 1  -18   35   24 o   15.410   3.6627   2.5866   0.9425   2.3931   1.8155   2.7955   1.9599   14.923   5.0798   15.898   5.2779 -0.9746180 7.325346 
1 1 1  -18   35   25 o   12.820   3.3315   1.5780   0.7887   1.6404   1.4131   1.4991   1.7848   12.703   4.4691   12.936   4.9420 -0.2323341 6.663058 
1 1 1  -18   35   26 o   10.801   3.3898  -0.3993   1.0510  -1.2810   2.3132   0.3348   1.9261   10.345   4.7742   11.258   4.8136 -0.9135046 6.779629 
1 1 1  -18   35   27 o   23.279   3.3284   6.2501   1.0459   6.7738   1.8616   5.5787   2.3869   25.085   3.7106   21.474   5.5265 3.611301 6.656701 
1 1 1  -18   35   28 f   9.9890   3.3757  -1.4299   1.0176  -1.7787   1.4807  -0.6636   3.2532   7.3637   3.5284   12.614   5.7559 -5.250598 6.751328 
1 1 1  -18   35   29 o   23.441   3.6327   6.4775   1.1098   5.5880   1.8002   7.9073   2.8938   22.027   4.2375   24.854   5.9017 -2.827379 7.265475 
1 1 1  -18   35   30 o   13.933   3.9953   1.5269   1.1433   0.1874   1.8125   3.8154   3.0966   10.516   4.5852   17.349   6.5440 -6.833272 7.990523 
1 1 1  -18   35   31 o   19.373   4.1923   4.8366   1.1469   4.9582   1.5544   4.4943   4.3745   20.829   3.8761   17.916   7.4349 2.913036 8.384586 
1 1 1  -18   35   32 o   22.474   4.2119   6.8931   1.2421   7.1178   1.7234   6.3130   4.4483   25.447   3.3863   19.502   7.7132 5.944469 8.423777 
1 1 1  -18   36    1 o   58.869   2.7061   35.363   2.2462   32.717   4.5343   37.961   4.4513   56.633   4.0032   61.106   3.6423 -4.473671 5.412212 
1 1 1  -18   36    2 o   43.241   2.6880   18.872   1.6260   21.052   3.6526   17.123   2.9307   45.427   4.0203   41.055   3.5692 4.371651 5.376098 
1 1 1  -18   36    3 o   46.870   2.6856   22.424   1.7711   21.154   3.6710   23.608   3.4222   45.531   4.0314   48.209   3.5494 -2.677567 5.371215 
1 1 1  -18   36    4 o   58.406   2.4651   34.576   2.0264   35.792   4.3377   33.509   3.8031   59.324   3.6559   57.488   3.3078 1.835384 4.930225 
1 1 1  -18   36    5 o   41.661   3.3012   17.883   1.8997   18.143   3.4007   17.553   4.3039   42.151   4.0340   41.171   5.2268 0.9797096 6.602478 
1 1 1  -18   36    6 o   65.138   2.9959   43.424   2.7560   42.664   5.3238   44.240   5.7139   64.588   4.1213   65.687   4.3493 -1.099174 5.991825 
1 1 1  -18   36    7 o   72.778   2.8168   54.004   2.8934   58.506   6.0764   49.911   5.5235   75.655   4.0159   69.901   3.9509 5.753746 5.633543 
1 1 1  -18   36    8 o   34.648   2.6643   12.125   1.8463   12.125   1.8463  ?   ?    34.648   2.6643  ?   ?       ?      ? 
1 1 1  -18   36    9 o   32.948   2.9323   10.992   1.9323   10.992   1.9323  ?   ?    32.948   2.9323  ?   ?       ?      ? 
1 1 1  -18   36   10 o   32.026   2.7913   10.377   1.7879   10.377   1.7879  ?   ?    32.026   2.7913  ?   ?       ?      ? 
1 1 1  -18   36   11 o   27.420   3.0585   7.6308   1.6773   7.6308   1.6773  ?   ?    27.420   3.0585  ?   ?       ?      ? 
1 1 1  -18   36   12 f   21.212   4.3280   4.8015   1.7725   4.8015   1.7725  ?   ?    21.212   4.3280  ?   ?       ?      ? 
1 1 1  -18   36   13 o   39.755   2.8784   16.048   2.2886   16.048   2.2886  ?   ?    39.755   2.8784  ?   ?       ?      ? 
1 1 1  -18   36   14 o   21.880   5.1544   5.2255   2.2211   5.2255   2.2211  ?   ?    21.880   5.1544  ?   ?       ?      ? 
1 1 1  -18   36   15 o   8.2839   4.0077  -3.1580   2.0398  -3.1580   2.0398  ?   ?    8.2839   4.0077  ?   ?       ?      ? 
1 1 1  -18   36   16 o   34.845   3.0592   12.408   2.1320   12.408   2.1320  ?   ?    34.845   3.0592  ?   ?       ?      ? 
1 1 1  -18   36   17 o   30.326   2.8769   9.3942   1.7449   9.3942   1.7449  ?   ?    30.326   2.8769  ?   ?       ?      ? 
1 1 1  -18   36   18 o   24.878   2.6277   6.8608   0.5848   5.8460   2.2548   7.2161   0.7895   22.975   5.0445   26.781   1.4740 -3.806438 5.255394 
1 1 1  -18   36   19 o   12.676   3.4259   1.1740   0.7547   2.3470   2.2702   0.5898   1.1305   15.566   5.6454   9.7863   3.8828 5.779251 6.851741 
1 1 1  -18   36   20 o   15.230   3.2335   2.5129   0.7494   2.3531   1.6773   2.6419   1.3548   14.912   4.8826   15.548   4.2405 -0.6365786 6.466938 
1 1 1  -18   36   21 o   35.877   2.2187   13.351   1.0869   12.991   2.5313   13.621   1.9046   35.271   3.5884   36.482   2.6104 -1.210732 4.437392 
1 1 1  -18   36   22 o   24.690   2.7479   6.9227   0.8643   2.6788   1.6251   11.744   1.8463   15.583   4.7690   33.797   2.7314 -18.21413 5.495781 
1 1 1  -18   36   23 o   37.056   2.2969   14.121   1.1845   16.835   2.7464   12.064   2.0828   40.046   3.4290   34.066   3.0570 5.980053 4.593845 
1 1 1  -18   36   24 o   18.500   3.5004   3.9676   0.9464   3.2164   2.0306   4.6234   1.7725   16.762   5.3652   20.238   4.4973 -3.476465 7.000802 
1 1 1  -18   36   25 o   11.116   3.4830  -0.2528   1.0580   0.5192   2.4668  -0.8325   1.8524   12.655   5.4303   9.5778   4.3631 3.077023 6.965986 
1 1 1  -18   36   26 o   11.432   3.4272   0.5288   0.9476   0.6451   1.6773   0.3779   2.1780   11.085   4.6021   11.780   5.0798 -0.6952467 6.854473 
1 1 1  -18   36   27 f   18.070   3.6704   3.9540   1.0320   4.8630   1.7572   2.6604   2.5006   20.578   4.3981   15.563   5.8775 5.015724 7.340872 
1 1 1  -18   36   28 o   17.451   4.1550   3.8025   1.2207   3.1549   2.3685   4.4913   2.5190   16.183   5.7765   18.720   5.9741 -2.537109 8.310091 
1 1 1  -18   36   29 o   23.215   3.6250   6.8943   1.4242   11.772   2.6173   1.0721   3.1242   32.560   4.0193   13.871   6.0339 18.68850 7.250036 
1 1 1  -18   36   30 o   21.450   4.1289   5.7590   1.1225   5.4374   1.5636   6.5771   3.9782   22.267   3.5112   20.634   7.4742 1.632816 8.257887 
1 1 1  -18   36   31 o   15.120   4.2472   2.2944   1.0913   0.9247   1.5360   5.6555   3.7693   10.953   4.4563   19.286   7.2315 -8.333014 8.494308 
1 1 1  -18   37    1 o   80.829   2.5705   65.200   2.8772   79.755   6.8260   54.596   4.9736   88.370   3.8622   73.289   3.3931 15.08080 5.140985 
1 1 1  -18   37    2 o   45.207   3.1882   21.060   2.0035   27.049   4.2609   15.744   3.7816   51.383   4.1462   39.031   4.8444 12.35162 6.376431 
1 1 1  -18   37    3 o   27.552   4.4731   8.3032   1.7254   10.884   3.6280   5.9627   3.2901   31.754   5.9329   23.350   6.6960 8.403744 8.946294 
1 1 1  -18   37    4 o   17.653   4.4141   2.9495   1.3670   2.8109   2.4914   3.1181   3.0290   17.072   5.9409   18.235   6.5301 -1.162748 8.828156 
1 1 1  -18   37    5 o   24.254   4.5175   6.3410   1.5630   4.9121   2.7955   8.1531   3.5451   21.313   6.1920   27.195   6.5797 -5.881985 9.035101 
1 1 1  -18   37    6 o   30.187   3.2589   9.5161   1.3490   7.8397   2.5835   11.348   2.8232   27.127   4.9452   33.246   4.2458 -6.119541 6.517819 
1 1 1  -18   37    7 o   27.129   4.5198   8.0771   1.6624   8.1500   2.8477   7.9749   3.9936   27.537   5.3621   26.721   7.2776 0.8160877 9.039650 
1 1 1  -18   37    8 o   43.630   2.8763   19.283   2.5098   19.283   2.5098  ?   ?    43.630   2.8763  ?   ?       ?      ? 
1 1 1  -18   37    9 o   22.359   4.7278   5.3668   2.0490   5.3668   2.0490  ?   ?    22.359   4.7278  ?   ?       ?      ? 
1 1 1  -18   37   10 o   8.3876   3.9539  -1.9016   1.7449  -1.9016   1.7449  ?   ?    8.3876   3.9539  ?   ?       ?      ? 
1 1 1  -18   37   11 o   32.942   3.2965   11.071   2.1719   11.071   2.1719  ?   ?    32.942   3.2965  ?   ?       ?      ? 
1 1 1  -18   37   12 o   14.716   5.4856   1.8524   2.1627   1.8524   2.1627  ?   ?    14.716   5.4856  ?   ?       ?      ? 
1 1 1  -18   37   13 o   43.397   2.9377   19.178   2.5498   19.178   2.5498  ?   ?    43.397   2.9377  ?   ?       ?      ? 
1 1 1  -18   37   14 o   31.406   3.1545   10.088   1.9814   10.088   1.9814  ?   ?    31.406   3.1545  ?   ?       ?      ? 
1 1 1  -18   37   15 o   12.747   4.7219   1.4008   1.5974   1.4008   1.5974  ?   ?    12.747   4.7219  ?   ?       ?      ? 
1 1 1  -18   37   16 o   41.701   2.8951   17.787   2.4146   17.787   2.4146  ?   ?    41.701   2.8951  ?   ?       ?      ? 
1 1 1  -18   37   17 o   19.154   5.6828   4.0950   2.3316   4.0950   2.3316  ?   ?    19.154   5.6828  ?   ?       ?      ? 
1 1 1  -18   37   18 o   47.912   2.5006   23.384   2.3962   23.384   2.3962  ?   ?    47.912   2.5006  ?   ?       ?      ? 
1 1 1  -18   37   19 o   15.447   2.3766   2.5373   0.4927   2.3900   1.2073   2.6388   0.8325   14.823   3.9855   16.071   2.5901 -1.248034 4.753163 
1 1 1  -18   37   20 o   10.625   3.0303   0.4720   0.7272  -0.5652   1.8217   1.1612   1.2104   9.9258   4.4442   11.324   4.1206 -1.397705 6.060558 
1 1 1  -18   37   21 o   28.084   2.5370   7.9608   0.9683   11.925   2.4023   5.2838   1.6220   33.731   3.5610   22.437   3.6146 11.29399 5.074089 
1 1 1  -18   37   22 o   12.517   3.2868   0.6681   0.9332  -1.7019   1.9200   2.9092   1.8155   8.9286   4.1919   16.106   5.0635 -7.177264 6.573551 
1 1 1  -18   37   23 o   15.495   3.7197   2.6437   0.9736   2.7341   1.8524   2.5436   2.0521   15.646   5.1311   15.344   5.3868 0.3020649 7.439460 
1 1 1  -18   37   24 o   11.828   3.3622  -0.1170   1.0150  -2.7064   1.9937   2.5682   2.0675   8.2836   3.9993   15.373   5.4059 -7.089152 6.724483 
1 1 1  -18   37   25 o   10.670   3.3537  -0.4987   1.0139   0.8571   2.3009  -1.5667   1.8125   12.689   5.3359   8.6513   4.0640 4.038080 6.707348 
1 1 1  -18   37   26 o   26.481   2.8570   7.6810   1.0597   7.5540   1.9599   7.8305   2.3071   26.427   3.7081   26.535   4.3473 -0.1070766 5.713958 
1 1 1  -18   37   27 o   10.169   3.2987  -0.8686   1.0780  -0.4209   2.1903  -1.3025   2.1228   10.693   4.8267   9.6448   4.4978 1.048246 6.597479 
1 1 1  -18   37   28 o   8.3420   2.8479  -2.4095   0.9882  -1.8801   1.7234  -3.1212   2.3163   7.9914   3.8237   8.6926   4.2216 -0.7011700 5.695878 
1 1 1  -18   37   29 o   17.488   4.1869   3.9372   1.2203   4.0612   1.9937   3.7417   3.1457   18.002   5.2289   16.975   6.5405 1.026766 8.373752 
1 1 1  -18   37   30 o   9.9912   3.5442  -2.9021   0.9914  -4.4390   1.3271   1.6374   3.9199   5.0852   2.5778   14.897   6.6031 -9.812033 7.088406 
1 1 1  -18   38    1 o   84.351   2.4699   72.189   2.8719   75.338   6.6847   69.817   5.0350   85.757   3.8974   82.945   3.0351 2.812050 4.939839 
1 1 1  -18   38    2 o   52.854   2.5029   28.481   1.8691   27.918   3.6280   29.080   3.8554   52.337   3.4660   53.371   3.6119 -1.034096 5.005886 
1 1 1  -18   38    3 o   28.836   3.7772   8.8572   1.5035   10.070   3.0443   7.6739   2.9706   31.140   4.8881   26.532   5.7597 4.608000 7.554307 
1 1 1  -18   38    4 o   26.478   4.5291   7.6501   1.6518   8.8781   3.8216   6.7154   2.9092   28.213   6.8349   24.742   5.9444 3.471138 9.058259 
1 1 1  -18   38    5 o   24.459   4.7669   6.5872   1.7067   8.1193   3.6803   5.2623   3.1826   26.961   6.8174   21.958   6.6647 5.002825 9.533896 
1 1 1  -18   38    6 f   20.082   4.9303   3.9765   1.6574   5.3883   4.0643   3.0044   2.7986   22.483   7.6003   17.680   6.2822 4.803043 9.860604 
1 1 1  -18   38    7 o   66.122   2.5356   44.119   2.3238   50.227   5.4374   39.561   4.0581   69.933   3.8876   62.310   3.2564 7.623058 5.071223 
1 1 1  -18   38    8 f   26.642   4.0646   7.3144   2.1658   7.3144   2.1658  ?   ?    26.642   4.0646  ?   ?       ?      ? 
1 1 1  -18   38    9 o   37.310   3.2029   14.193   2.3900   14.193   2.3900  ?   ?    37.310   3.2029  ?   ?       ?      ? 
1 1 1  -18   38   10 o   23.361   4.7085   5.8798   2.1228   5.8798   2.1228  ?   ?    23.361   4.7085  ?   ?       ?      ? 
1 1 1  -18   38   11 o   12.625   4.3866   1.5176   1.3578   1.5176   1.3578  ?   ?    12.625   4.3866  ?   ?       ?      ? 
1 1 1  -18   38   12 o   32.033   3.0497   10.479   1.9538   10.479   1.9538  ?   ?    32.033   3.0497  ?   ?       ?      ? 
1 1 1  -18   38   13 o   17.508   4.3764   3.3270   1.5299   3.3270   1.5299  ?   ?    17.508   4.3764  ?   ?       ?      ? 
1 1 1  -18   38   14 o   15.342   5.6580   2.1750   2.2886   2.1750   2.2886  ?   ?    15.342   5.6580  ?   ?       ?      ? 
1 1 1  -18   38   15 o   39.298   3.5646   15.993   2.8017   15.993   2.8017  ?   ?    39.298   3.5646  ?   ?       ?      ? 
1 1 1  -18   38   16 f   49.212   2.4158   24.622   2.3777   24.622   2.3777  ?   ?    49.212   2.4158  ?   ?       ?      ? 
1 1 1  -18   38   17 o   22.964   3.4113   5.4620   1.5667   5.4620   1.5667  ?   ?    22.964   3.4113  ?   ?       ?      ? 
1 1 1  -18   38   18 o   28.827   3.5594   8.6569   2.0521   8.6569   2.0521  ?   ?    28.827   3.5594  ?   ?       ?      ? 
1 1 1  -18   38   19 o   19.317   4.3370   4.1165   1.6343   4.1165   1.6343  ?   ?    19.317   4.3370  ?   ?       ?      ? 
1 1 1  -18   38   20 o   23.348   2.5510   5.7159   0.7095   6.0918   2.0521   5.5173   1.0844   23.449   4.5376   23.246   2.3324 0.2027569 5.101951 
1 1 1  -18   38   21 o   29.623   2.8108   9.9511   0.9728   7.6370   2.5498   11.379   1.5729   25.907   5.1027   33.340   2.3588 -7.433050 5.621567 
1 1 1  -18   38   22 o   9.7611   2.9781  -0.0892   0.7602  -0.7956   1.4100   0.7373   1.6497   8.2523   3.7752   11.270   4.6071 -3.017624 5.956272 
1 1 1  -18   38   23 o   7.9713   2.6374  -1.1801   0.7097  -1.5667   1.2472  -0.6697   1.6466   6.7849   3.2480   9.1578   4.1561 -2.372851 5.274736 
1 1 1  -18   38   24 o   9.2467   3.0240  -1.3183   0.9521  -2.3040   1.9907  -0.4147   1.8248   8.5521   4.0962   9.9412   4.4496 -1.389104 6.047966 
1 1 1  -18   38   25 o   11.298   3.2759   0.7848   0.8069   1.0691   1.2872   0.3072   2.1627   11.016   4.2003   11.580   5.0284 -0.5631886 6.551885 
1 1 1  -18   38   26 o   8.9365   3.0198  -2.2892   1.0798  -1.9046   2.1627  -2.6726   2.1565   9.2375   4.3719   8.6355   4.1668 0.6020765 6.039520 
1 1 1  -18   38   27 o   15.318   4.1631   2.6072   1.2977   1.6865   2.6327   3.5021   2.5590   13.924   5.7723   16.713   6.0004 -2.789455 8.326110 
1 1 1  -18   38   28 o   25.217   3.3388   7.5985   1.1408   8.9979   2.1750   6.0549   2.3992   28.511   3.8142   21.923   5.4810 6.587864 6.677557 
1 1 1  -18   38   29 o   13.504   3.7857   1.6851   1.1078   2.4084   1.7879   0.5069   2.9123   14.276   5.0265   12.733   5.6622 1.542462 7.571407 
1 1 1  -18   38   30 o   13.259   3.8574   1.5957   1.1192   0.6113   1.8862   3.0321   2.7525   11.034   4.7420   15.484   6.0852 -4.450093 7.714732 
1 1 1  -18   39    1 o   20.057   4.1795   4.3573   1.3030   5.5050   2.5129   3.1212   2.7064   22.383   5.6175   17.731   6.1900 4.651258 8.358947 
1 1 1  -18   39    2 o   16.787   4.4243   1.6703   1.4660   5.1978   3.6004  -0.7526   2.4730   21.881   7.1535   11.693   5.2081 10.18868 8.848515 
1 1 1  -18   39    3 o   16.125   4.4947   1.3800   1.6142  -0.8602   3.5574   3.2410   2.9553   14.060   6.2549   18.190   6.4565 -4.130520 8.989458 
1 1 1  -18   39    4 o   39.884   3.1615   16.734   1.7163   14.887   3.8891   18.192   3.0720   37.643   5.1659   42.125   3.6463 -4.481934 6.323098 
1 1 1  -18   39    5 o   37.029   3.6244   14.406   1.8898   16.392   3.8984   12.537   3.6680   39.576   4.9252   34.483   5.3185 5.092773 7.248763 
1 1 1  -18   39    6 o   44.634   3.1705   20.974   1.9600   17.206   4.0581   24.493   3.7908   40.495   5.0106   48.773   3.8862 -8.278061 6.341049 
1 1 1  -18   39    7 o   17.098   4.8104   1.9675   1.6898   3.4406   4.0980   0.9339   2.8754   19.607   7.4891   14.589   6.0393 5.017657 9.620789 
1 1 1  -18   39    8 o   41.462   2.4747   17.415   2.0521   17.415   2.0521  ?   ?    41.462   2.4747  ?   ?       ?      ? 
1 1 1  -18   39    9 o   25.379   3.5587   6.6232   1.8063   6.6232   1.8063  ?   ?    25.379   3.5587  ?   ?       ?      ? 
1 1 1  -18   39   10 f   7.4977   3.5265  -1.4377   1.3732  -1.4377   1.3732  ?   ?    7.4977   3.5265  ?   ?       ?      ? 
1 1 1  -18   39   11 o   34.666   2.6674   12.223   1.8493   12.223   1.8493  ?   ?    34.666   2.6674  ?   ?       ?      ? 
1 1 1  -18   39   12 o   18.209   5.7182   3.6250   2.3163   3.6250   2.3163  ?   ?    18.209   5.7182  ?   ?       ?      ? 
1 1 1  -18   39   13 o   53.644   2.4567   29.261   2.6358   29.261   2.6358  ?   ?    53.644   2.4567  ?   ?       ?      ? 
1 1 1  -18   39   14 o   30.976   4.0761   10.045   2.5252   10.045   2.5252  ?   ?    30.976   4.0761  ?   ?       ?      ? 
1 1 1  -18   39   15 o   8.8315   3.8640  -0.1874   1.2964  -0.1874   1.2964  ?   ?    8.8315   3.8640  ?   ?       ?      ? 
1 1 1  -18   39   16 f   19.232   5.3193   4.1656   2.1135   4.1656   2.1135  ?   ?    19.232   5.3193  ?   ?       ?      ? 
1 1 1  -18   39   17 o   17.975   5.1672   3.6250   1.9569   3.6250   1.9569  ?   ?    17.975   5.1672  ?   ?       ?      ? 
1 1 1  -18   39   18 o   7.0441   3.4066  -2.2241   1.4684  -2.2241   1.4684  ?   ?    7.0441   3.4066  ?   ?       ?      ? 
1 1 1  -18   39   19 o   23.182   5.3011   6.1624   2.4054   6.1624   2.4054  ?   ?    23.182   5.3011  ?   ?       ?      ? 
1 1 1  -18   39   20 o   7.5483   3.5419  -1.2657   1.3640  -1.2657   1.3640  ?   ?    7.5483   3.5419  ?   ?       ?      ? 
1 1 1  -18   39   21 o   16.167   3.4864   2.9070   0.8317   2.8047   2.3101   2.9645   1.2995   16.025   5.7064   16.309   4.0072 -0.2839565 6.972823 
1 1 1  -18   39   22 o   14.022   2.9666   1.7151   0.7677  -0.3717   1.4223   4.1626   1.6681   8.8483   3.9452   19.196   4.4314 -10.34748 5.933179 
1 1 1  -18   39   23 o   13.340   3.6287   1.4649   1.0152   0.3195   2.2241   2.4269   1.8678   11.828   5.1173   14.851   5.1463 -3.022662 7.257483 
1 1 1  -18   39   24 o   11.213   3.2132   0.3241   0.8275  -1.1028   1.4193   2.3194   1.9845   7.8387   3.6641   14.587   5.2795 -6.748678 6.426396 
1 1 1  -18   39   25 o   16.530   4.2049   3.2597   1.2544   3.3208   2.6327   3.2041   2.3962   16.669   6.0761   16.392   5.8142 0.2767525 8.409739 
1 1 1  -18   39   26 o   15.846   4.0448   2.8403   1.2386   1.1366   2.4515   4.5803   2.5037   12.940   5.4776   18.751   5.9530 -5.811191 8.089676 
1 1 1  -18   39   27 f   17.856   2.9624   3.4420   0.9614   7.2069   1.9446  -0.2396   1.9016   25.562   3.8037   10.150   4.5427 15.41175 5.924842 
1 1 1  -18   39   28 o   16.194   3.8967   3.2007   1.0898   1.9476   1.9968   4.7063   2.3992   13.495   5.2086   18.892   5.7972 -5.397405 7.793424 
1 1 1  -18   39   29 o   12.890   3.8227   1.0740   1.2465   2.4975   2.3624  -0.5161   2.6388   14.571   5.6568   11.209   5.1432 3.361979 7.645368 
1 1 1  -18   40    1 o   18.595   5.2448   2.4791   2.0702   1.1274   3.7509   4.1441   4.6203   16.304   6.8324   20.885   7.9594 -4.581005 10.48969 
1 1 1  -18   40    2 o   47.399   3.0350   23.178   2.0187   26.717   4.4667   20.260   3.6833   50.620   4.4119   44.178   4.1688 6.442760 6.069911 
1 1 1  -18   40    3 o   22.533   4.3587   5.6455   1.5670   2.5344   3.3515   8.3773   2.9430   17.446   6.7450   27.621   5.5226 -10.17536 8.717491 
1 1 1  -18   40    4 o   16.281   4.7092   1.4245   1.7216   2.6634   3.7417   0.3686   3.1887   18.104   7.1005   14.458   6.1880 3.646125 9.418495 
1 1 1  -18   40    5 o   57.902   2.8311   34.654   2.3055   40.538   4.8783   29.381   4.3715   62.606   3.8961   53.199   4.1086 9.406162 5.662129 
1 1 1  -18   40    6 o   17.146   5.0603   1.0686   2.1167   3.0812   4.1011  -1.0783   4.3745   19.016   7.4387   15.277   6.8623 3.738703 10.12054 
1 1 1  -18   40    7 o   43.243   2.7422   19.028   2.3716   19.028   2.3716  ?   ?    43.243   2.7422  ?   ?       ?      ? 
1 1 1  -18   40    8 o   13.791   4.8228   1.8371   1.6435   1.8371   1.6435  ?   ?    13.791   4.8228  ?   ?       ?      ? 
1 1 1  -18   40    9 o   32.667   2.8259   10.887   1.8463   10.887   1.8463  ?   ?    32.667   2.8259  ?   ?       ?      ? 
1 1 1  -18   40   10 o   58.772   2.4828   35.116   2.9184   35.116   2.9184  ?   ?    58.772   2.4828  ?   ?       ?      ? 
1 1 1  -18   40   11 f   15.712   5.0158   2.6327   1.7756   2.6327   1.7756  ?   ?    15.712   5.0158  ?   ?       ?      ? 
1 1 1  -18   40   12 o   30.075   4.0960   9.4740   2.4637   9.4740   2.4637  ?   ?    30.075   4.0960  ?   ?       ?      ? 
1 1 1  -18   40   13 o   8.2104   3.7210  -0.6451   1.3148  -0.6451   1.3148  ?   ?    8.2104   3.7210  ?   ?       ?      ? 
1 1 1  -18   40   14 o   7.8192   3.6809  -1.5391   1.5022  -1.5391   1.5022  ?   ?    7.8192   3.6809  ?   ?       ?      ? 
1 1 1  -18   40   15 o   36.738   3.7838   14.134   2.7802   14.134   2.7802  ?   ?    36.738   3.7838  ?   ?       ?      ? 
1 1 1  -18   40   16 o   30.373   4.1266   9.7720   2.5068   9.7720   2.5068  ?   ?    30.373   4.1266  ?   ?       ?      ? 
1 1 1  -18   40   17 o   8.7168   3.8090  -0.1413   1.2564  -0.1413   1.2564  ?   ?    8.7168   3.8090  ?   ?       ?      ? 
1 1 1  -18   40   18 o   13.373   5.4833   1.1213   2.3439   1.1213   2.3439  ?   ?    13.373   5.4833  ?   ?       ?      ? 
1 1 1  -18   40   19 o   16.563   5.1013   3.1119   1.8555   3.1119   1.8555  ?   ?    16.563   5.1013  ?   ?       ?      ? 
1 1 1  -18   40   20 o   13.523   5.5325   1.2749   2.3808   1.2749   2.3808  ?   ?    13.523   5.5325  ?   ?       ?      ? 
1 1 1  -18   40   21 o   12.971   4.2516   1.8002   1.2718   1.8002   1.2718  ?   ?    12.971   4.2516  ?   ?       ?      ? 
1 1 1  -18   40   22 o   12.898   3.4375   1.4862   0.8616   0.7373   2.2149   1.9630   1.4100   12.358   5.2177   13.439   4.4767 -1.080964 6.874961 
1 1 1  -18   40   23 o   16.682   3.5814   3.2694   0.9334   4.0550   1.9108   2.5190   1.8248   18.459   5.0369   14.906   5.0927 3.553202 7.162777 
1 1 1  -18   40   24 o   10.020   3.0922  -1.2376   0.9294  -3.7571   1.7388   1.6558   1.9968   6.7729   3.3623   13.268   5.1905 -6.494961 6.184324 
1 1 1  -18   40   25 o   16.612   4.1887   3.4230   1.2640   2.6941   2.7433   4.0458   2.3439   15.434   6.0721   17.789   5.7714 -2.354750 8.377300 
1 1 1  -18   40   26 o   18.437   3.8221   4.2830   1.1416   5.4129   1.8493   2.4607   2.9829   21.542   4.4442   15.332   6.2197 6.209916 7.644273 
1 1 1  -18   40   27 o   12.614   3.5634   1.0798   1.0611   2.6112   1.9692  -0.7096   2.3009   14.767   5.2674   10.460   4.8006 4.307797 7.126833 
1 1 1  -18   40   28 o   14.640   4.0358   0.9306   1.5104   5.3361   2.9430  -3.7140   3.1027   19.374   6.4675   9.9068   4.8294 9.467173 8.071613 
1 1 1  -18   41    1 o   20.432   5.4475   4.0744   2.1100   3.1396   3.7325   5.2900   4.8538   18.594   7.1342   22.269   8.2345 -3.674631 10.89510 
1 1 1  -18   41    2 o   19.869   5.1194   4.0290   1.8722   4.4913   3.7816   3.5758   3.7079   20.553   7.3028   19.185   7.1766 1.367931 10.23881 
1 1 1  -18   41    3 o   14.605   4.4693   0.1669   1.6807  -0.8540   4.0212   0.9001   2.8877   14.765   6.6072   14.444   6.0202 0.3210955 8.938576 
1 1 1  -18   41    4 o   19.779   4.8560   3.9798   1.7408   2.0183   3.5236   5.8952   3.4406   16.876   6.7954   22.681   6.9388 -5.804255 9.712018 
1 1 1  -18   41    5 f   21.036   5.4151   4.6409   2.1136   5.6955   4.1533   3.5482   4.3039   22.435   7.6832   19.637   7.6329 2.798107 10.83012 
1 1 1  -18   41    6 o   43.871   3.6973   20.355   2.2630   16.318   4.0397   25.498   5.1456   39.026   5.1756   48.716   5.2813 -9.689560 7.394515 
1 1 1  -18   41    7 o   6.9806   3.3667  -2.0705   1.4039  -2.0705   1.4039  ?   ?    6.9806   3.3667  ?   ?       ?      ? 
1 1 1  -18   41    8 o   36.400   2.7597   13.532   2.0091   13.532   2.0091  ?   ?    36.400   2.7597  ?   ?       ?      ? 
1 1 1  -18   41    9 o   39.017   3.2399   15.673   2.5283   15.673   2.5283  ?   ?    39.017   3.2399  ?   ?       ?      ? 
1 1 1  -18   41   10 o   17.746   5.9212   3.3946   2.4668   3.3946   2.4668  ?   ?    17.746   5.9212  ?   ?       ?      ? 
1 1 1  -18   41   11 o   23.155   4.6679   5.8798   2.0859   5.8798   2.0859  ?   ?    23.155   4.6679  ?   ?       ?      ? 
1 1 1  -18   41   12 o   28.350   3.5704   8.3589   2.0244   8.3589   2.0244  ?   ?    28.350   3.5704  ?   ?       ?      ? 
1 1 1  -18   41   13 o   30.834   3.2181   9.8304   1.9845   9.8304   1.9845  ?   ?    30.834   3.2181  ?   ?       ?      ? 
1 1 1  -18   41   14 o   8.6000   4.1392  -2.8201   2.0951  -2.8201   2.0951  ?   ?    8.6000   4.1392  ?   ?       ?      ? 
1 1 1  -18   41   15 f   7.2903   3.6260  -4.8568   2.0705  -4.8568   2.0705  ?   ?    7.2903   3.6260  ?   ?       ?      ? 
1 1 1  -18   41   16 o   20.214   4.6721   4.5865   1.8524   4.5865   1.8524  ?   ?    20.214   4.6721  ?   ?       ?      ? 
1 1 1  -18   41   17 o   9.9635   4.4859  -0.6052   1.8801  -0.6052   1.8801  ?   ?    9.9635   4.4859  ?   ?       ?      ? 
1 1 1  -18   41   18 o   36.392   2.9503   13.759   2.1473   13.759   2.1473  ?   ?    36.392   2.9503  ?   ?       ?      ? 
1 1 1  -18   41   19 o   17.202   5.9287   3.4068   2.4760   3.4068   2.4760  ?   ?    17.202   5.9287  ?   ?       ?      ? 
1 1 1  -18   41   20 o   16.937   5.3220   3.3116   2.0060   3.3116   2.0060  ?   ?    16.937   5.3220  ?   ?       ?      ? 
1 1 1  -18   41   21 o   15.367   5.8609   2.4545   2.5068   2.4545   2.5068  ?   ?    15.367   5.8609  ?   ?       ?      ? 
1 1 1  -18   41   22 o   6.9640   3.3442  -1.7203   1.3486  -1.7203   1.3486  ?   ?    6.9640   3.3442  ?   ?       ?      ? 
1 1 1  -18   41   23 o   25.144   3.0057   6.7802   1.0045   9.5969   2.6143   5.0227   1.6312   29.184   4.4790   21.104   4.0095 8.079433 6.011457 
1 1 1  -18   41   24 o   16.991   3.9386   3.4780   1.1087   5.2685   2.5221   2.0736   1.9784   20.133   5.8918   13.848   5.2285 6.285012 7.877237 
1 1 1  -18   41   25 o   12.976   3.4696   1.3751   0.9084  -0.0369   1.5913   3.2532   2.1166   9.6495   4.2509   16.302   5.4848 -6.652262 6.939279 
1 1 1  -18   41   26 o   14.237   5.2188   2.3501   1.9446   2.3501   1.9446  ?   ?    14.237   5.2188  ?   ?       ?      ? 
1 1 1  -18   41   27 o   30.961   3.2677   11.244   1.4267   10.356   2.6972   12.242   3.0290   29.755   4.5324   32.167   4.7082 -2.412516 6.535313 
1 1 1  -18   42    1 o   33.589   4.7907   12.931   2.1817   11.081   3.9629   15.197   4.8538   30.986   6.5918   36.192   6.9536 -5.206011 9.581443 
1 1 1  -18   42    2 o   28.787   5.1540   10.001   2.1902   13.154   4.2025   6.5679   4.5742   33.956   6.4220   23.617   8.0631 10.33848 10.30802 
1 1 1  -18   42    3 o   17.624   4.9406   2.3327   1.8319   4.2793   4.1380   0.7864   3.2870   20.314   7.5848   14.934   6.3332 5.380482 9.881242 
1 1 1  -18   42    4 o   45.648   3.5146   21.575   2.2021   29.055   5.4159   16.451   3.7110   51.951   5.2126   39.345   4.7159 12.60548 7.029266 
1 1 1  -18   42    5 o   40.125   4.4692   18.310   2.3883   20.518   4.4206   15.716   5.1947   43.746   5.0526   36.505   7.3733 7.240658 8.938351 
1 1 1  -18   42    6 o   16.818   4.9924   1.4584   2.0033   0.9001   3.8308   2.0705   4.1994   15.939   6.8008   17.697   7.3105 -1.758151 9.984735 
1 1 1  -18   42    7 o   15.825   5.3314   2.6173   1.9999   2.6173   1.9999  ?   ?    15.825   5.3314  ?   ?       ?      ? 
1 1 1  -18   42    8 o   18.717   5.6595   3.9168   2.2979   3.9168   2.2979  ?   ?    18.717   5.6595  ?   ?       ?      ? 
1 1 1  -18   42    9 o   34.474   3.4307   12.319   2.3654   12.319   2.3654  ?   ?    34.474   3.4307  ?   ?       ?      ? 
1 1 1  -18   42   10 o   11.203   4.9378  -0.2857   2.1504  -0.2857   2.1504  ?   ?    11.203   4.9378  ?   ?       ?      ? 
1 1 1  -18   42   11 o   16.554   4.6694   3.0290   1.6128   3.0290   1.6128  ?   ?    16.554   4.6694  ?   ?       ?      ? 
1 1 1  -18   42   12 o   41.283   2.7161   17.477   2.2426   17.477   2.2426  ?   ?    41.283   2.7161  ?   ?       ?      ? 
1 1 1  -18   42   13 o   9.9315   4.5772  -1.3087   2.1166  -1.3087   2.1166  ?   ?    9.9315   4.5772  ?   ?       ?      ? 
1 1 1  -18   42   14 o   35.065   3.1845   12.776   2.2333   12.776   2.2333  ?   ?    35.065   3.1845  ?   ?       ?      ? 
1 1 1  -18   42   15 o   21.438   4.9291   5.2255   2.0705   5.2255   2.0705  ?   ?    21.438   4.9291  ?   ?       ?      ? 
1 1 1  -18   42   16 o   27.560   5.0662   8.6262   2.6880   8.6262   2.6880  ?   ?    27.560   5.0662  ?   ?       ?      ? 
1 1 1  -18   42   17 o   37.394   3.1629   14.638   2.3654   14.638   2.3654  ?   ?    37.394   3.1629  ?   ?       ?      ? 
1 1 1  -18   42   18 o   21.895   5.4401   5.6586   2.3747   5.6586   2.3747  ?   ?    21.895   5.4401  ?   ?       ?      ? 
1 1 1  -18   42   19 o   29.375   3.9739   9.2989   2.3347   9.2989   2.3347  ?   ?    29.375   3.9739  ?   ?       ?      ? 
1 1 1  -18   42   20 o   9.2399   4.3987  -2.1688   2.2180  -2.1688   2.2180  ?   ?    9.2399   4.3987  ?   ?       ?      ? 
1 1 1  -18   42   21 o   47.343   3.0108   23.630   2.8508   23.630   2.8508  ?   ?    47.343   3.0108  ?   ?       ?      ? 
1 1 1  -18   42   22 o   9.8264   4.5572  -1.1674   2.1412  -1.1674   2.1412  ?   ?    9.8264   4.5572  ?   ?       ?      ? 
1 1 1  -18   42   23 o   10.049   4.5604  -0.4823   1.9814  -0.4823   1.9814  ?   ?    10.049   4.5604  ?   ?       ?      ? 
1 1 1  -18   42   24 o   12.216   3.4261   1.2861   0.8901   0.8909   1.8340   1.6589   1.7295   11.608   4.8154   12.824   4.8749 -1.216122 6.852229 
1 1 1  -18   42   25 f   12.066   3.6663   0.7413   1.1357   0.2120   2.4975   1.1827   2.0828   11.784   5.2418   12.347   5.1274 -0.5627518 7.332570 
1 1 1  -18   42   26 o   9.3892   3.1117  -1.2777   1.0414  -1.3394   2.0920  -1.2165   2.0736   9.3562   4.3896   9.4223   4.4115 -0.6607342E-01 6.223367 
1 1 1  -18   43    1 o   24.712   5.0064   7.3230   2.0043   9.9103   3.4437   3.7202   4.7954   29.447   6.0550   19.978   7.9746 9.468325 10.01288 
1 1 1  -18   43    2 o   15.630   4.6388   0.7218   1.7880   2.4668   2.8754  -2.1473   4.7278   16.445   6.2756   14.816   6.8331 1.628822 9.277597 
1 1 1  -18   43    3 o   33.420   4.2178   12.020   1.8291   9.8611   2.9307   15.606   4.8660   30.327   4.8318   36.514   6.9145 -6.186968 8.435500 
1 1 1  -18   43    4 o   43.505   2.9448   19.921   1.8064   22.364   3.7663   17.670   3.4714   46.107   4.0843   40.904   4.2433 5.203579 5.889567 
1 1 1  -18   43    5 o   16.910   4.9529   1.6158   1.9870   3.1703   3.8492  -0.0430   4.1073   18.442   7.2081   15.378   6.7948 3.064035 9.905876 
1 1 1  -18   43    6 o   24.501   3.9307   6.3007   1.9261   6.3007   1.9261  ?   ?    24.501   3.9307  ?   ?       ?      ? 
1 1 1  -18   43    7 o   24.000   5.3124   6.4942   2.4822   6.4942   2.4822  ?   ?    24.000   5.3124  ?   ?       ?      ? 
1 1 1  -18   43    8 o   43.071   3.3701   19.255   2.9030   19.255   2.9030  ?   ?    43.071   3.3701  ?   ?       ?      ? 
1 1 1  -18   43    9 o   21.717   5.9510   5.4712   2.6604   5.4712   2.6604  ?   ?    21.717   5.9510  ?   ?       ?      ? 
1 1 1  -18   43   10 o   21.236   4.4403   4.9766   1.8248   4.9766   1.8248  ?   ?    21.236   4.4403  ?   ?       ?      ? 
1 1 1  -18   43   11 o   19.517   4.3745   4.2179   1.6650   4.2179   1.6650  ?   ?    19.517   4.3745  ?   ?       ?      ? 
1 1 1  -18   43   12 o   19.407   5.8366   4.3776   2.4484   4.3776   2.4484  ?   ?    19.407   5.8366  ?   ?       ?      ? 
1 1 1  -18   43   13 o   27.971   4.5249   8.4879   2.5313   8.4879   2.5313  ?   ?    27.971   4.5249  ?   ?       ?      ? 
1 1 1  -18   43   14 o   26.666   3.9515   7.5909   2.1074   7.5909   2.1074  ?   ?    26.666   3.9515  ?   ?       ?      ? 
1 1 1  -18   43   15 o   15.683   6.0398   2.4054   2.6819   2.4054   2.6819  ?   ?    15.683   6.0398  ?   ?       ?      ? 
1 1 1  -18   43   16 o   35.005   3.2427   12.875   2.2702   12.875   2.2702  ?   ?    35.005   3.2427  ?   ?       ?      ? 
1 1 1  -18   43   17 f   23.065   5.9338   6.4205   2.7525   6.4205   2.7525  ?   ?    23.065   5.9338  ?   ?       ?      ? 
1 1 1  -18   43   18 o   28.306   3.6683   8.5739   2.0767   8.5739   2.0767  ?   ?    28.306   3.6683  ?   ?       ?      ? 
1 1 1  -18   43   19 o   11.619   4.9583   0.5192   2.0367   0.5192   2.0367  ?   ?    11.619   4.9583  ?   ?       ?      ? 
1 1 1  -18   43   20 o   16.015   5.5566   3.0075   2.1780   3.0075   2.1780  ?   ?    16.015   5.5566  ?   ?       ?      ? 
1 1 1  -18   43   21 o   14.625   5.7307   2.2211   2.4361   2.2211   2.4361  ?   ?    14.625   5.7307  ?   ?       ?      ? 
1 1 1  -18   43   22 o   27.159   4.2982   8.3466   2.3347   8.3466   2.3347  ?   ?    27.159   4.2982  ?   ?       ?      ? 
1 1 1  -18   43   23 o   13.074   5.2320   1.5729   2.0705   1.5729   2.0705  ?   ?    13.074   5.2320  ?   ?       ?      ? 
1 1 1  -18   43   24 f   10.256   4.5797  -0.1229   1.9231  -0.1229   1.9231  ?   ?    10.256   4.5797  ?   ?       ?      ? 
1 1 1  -18   43   25 o   14.211   5.8279   2.0736   2.6481   2.0736   2.6481  ?   ?    14.211   5.8279  ?   ?       ?      ? 
1 1 1  -18   44    1 o   24.898   5.7391   7.7590   2.3003   7.6431   4.0612   7.9104   5.3053   24.895   7.5232   24.900   8.6690 -0.5439758E-02 11.47824 
1 1 1  -18   44    2 o   20.367   5.3664   4.5330   2.0826   5.1302   3.7939   3.8062   4.6172   21.005   7.3292   19.728   7.8407 1.276247 10.73281 
1 1 1  -18   44    3 o   22.584   5.2332   5.1691   2.1755   0.2918   3.8953   11.339   4.9275   15.245   6.6837   29.924   8.0544 -14.67924 10.46637 
1 1 1  -18   44    4 o   34.870   4.1684   13.840   1.9814   16.447   3.9875   11.265   3.9383   38.828   5.1347   30.912   6.5679 7.916595 8.336846 
1 1 1  -18   44    5 o   31.352   5.5160   12.264   2.4175   12.018   4.4052   12.564   5.3576   31.507   7.1528   31.198   8.3991 0.3089733 11.03210 
1 1 1  -18   44    6 o   42.100   2.9224   18.260   2.4607   18.260   2.4607  ?   ?    42.100   2.9224  ?   ?       ?      ? 
1 1 1  -18   44    7 o   23.328   5.7080   6.2945   2.6450   6.2945   2.6450  ?   ?    23.328   5.7080  ?   ?       ?      ? 
1 1 1  -18   44    8 o   15.964   5.6631   2.6634   2.2733   2.6634   2.2733  ?   ?    15.964   5.6631  ?   ?       ?      ? 
1 1 1  -18   44    9 o   31.896   3.1012   10.552   1.9784   10.552   1.9784  ?   ?    31.896   3.1012  ?   ?       ?      ? 
1 1 1  -18   44   10 o   18.791   5.1356   4.0427   1.9845   4.0427   1.9845  ?   ?    18.791   5.1356  ?   ?       ?      ? 
1 1 1  -18   44   11 o   32.255   3.9144   11.078   2.5252   11.078   2.5252  ?   ?    32.255   3.9144  ?   ?       ?      ? 
1 1 1  -18   44   12 o   17.736   5.8020   3.6250   2.3685   3.6250   2.3685  ?   ?    17.736   5.8020  ?   ?       ?      ? 
1 1 1  -18   44   13 o   9.6321   4.1935  -0.0369   1.5114  -0.0369   1.5114  ?   ?    9.6321   4.1935  ?   ?       ?      ? 
1 1 1  -18   44   14 o   13.443   5.4832   1.2841   2.3316   1.2841   2.3316  ?   ?    13.443   5.4832  ?   ?       ?      ? 
1 1 1  -18   44   15 o   12.176   5.1631   0.5837   2.1842   0.5837   2.1842  ?   ?    12.176   5.1631  ?   ?       ?      ? 
1 1 1  -18   44   16 o   9.5106   4.5291  -2.3501   2.3531  -2.3501   2.3531  ?   ?    9.5106   4.5291  ?   ?       ?      ? 
1 1 1  -18   44   17 o   17.411   6.1535   3.6157   2.6819   3.6157   2.6819  ?   ?    17.411   6.1535  ?   ?       ?      ? 
1 1 1  -18   44   18 o   21.118   5.8432   5.5572   2.5498   5.5572   2.5498  ?   ?    21.118   5.8432  ?   ?       ?      ? 
1 1 1  -18   44   19 o   18.564   5.0881   4.1411   1.9446   4.1411   1.9446  ?   ?    18.564   5.0881  ?   ?       ?      ? 
1 1 1  -18   44   20 o   14.767   5.7449   2.3562   2.4392   2.3562   2.4392  ?   ?    14.767   5.7449  ?   ?       ?      ? 
1 1 1  -18   44   21 o   11.316   4.6958   0.8110   1.7449   0.8110   1.7449  ?   ?    11.316   4.6958  ?   ?       ?      ? 
1 1 1  -18   44   22 f   11.104   4.8635   0.2673   2.0582   0.2673   2.0582  ?   ?    11.104   4.8635  ?   ?       ?      ? 
1 1 1  -18   44   23 o   18.223   5.9580   4.4175   2.4975   4.4175   2.4975  ?   ?    18.223   5.9580  ?   ?       ?      ? 
1 1 1  -18   44   24 o   10.177   4.7310  -1.0138   2.3255  -1.0138   2.3255  ?   ?    10.177   4.7310  ?   ?       ?      ? 
1 1 1  -18   45    1 o   19.270   5.2119   3.8073   2.0570   5.5050   3.9506   1.9630   4.2916   21.331   7.4755   17.209   7.2643 4.121466 10.42370 
1 1 1  -18   45    2 o   43.019   4.2206   20.996   2.5110   20.579   4.4851   21.525   5.7047   43.168   5.1950   42.871   6.6534 0.2967682 8.441282 
1 1 1  -18   45    3 o   15.289   4.9117  -1.0182   2.3341   0.4547   4.1288  -2.9338   5.3699   15.579   6.8553   14.998   7.0360 0.5806398 9.823455 
1 1 1  -18   45    4 o   15.889   4.8929   0.7108   2.0432   2.2702   4.5281  -0.5714   3.7233   17.749   7.4755   14.029   6.3149 3.719783 9.785757 
1 1 1  -18   45    5 o   17.514   4.5122   1.5581   1.8710   5.7047   2.9553  -5.5972   5.0995   21.807   6.3764   13.221   6.3859 8.586464 9.024304 
1 1 1  -18   45    6 o   17.473   4.9291   3.4621   1.7971   3.4621   1.7971  ?   ?    17.473   4.9291  ?   ?       ?      ? 
1 1 1  -18   45    7 o   15.223   6.0038   2.0244   2.6880   2.0244   2.6880  ?   ?    15.223   6.0038  ?   ?       ?      ? 
1 1 1  -18   45    8 o   23.443   5.4844   6.3990   2.5283   6.3990   2.5283  ?   ?    23.443   5.4844  ?   ?       ?      ? 
1 1 1  -18   45    9 o   9.9966   4.3604  -0.0584   1.6404  -0.0584   1.6404  ?   ?    9.9966   4.3604  ?   ?       ?      ? 
1 1 1  -18   45   10 o   29.775   3.6679   9.4003   2.1842   9.4003   2.1842  ?   ?    29.775   3.6679  ?   ?       ?      ? 
1 1 1  -18   45   11 o   16.389   6.1171   2.8570   2.6911   2.8570   2.6911  ?   ?    16.389   6.1171  ?   ?       ?      ? 
1 1 1  -18   45   12 o   42.645   2.8274   18.887   2.4115   18.887   2.4115  ?   ?    42.645   2.8274  ?   ?       ?      ? 
1 1 1  -18   45   13 o   22.874   6.0839   6.3652   2.8324   6.3652   2.8324  ?   ?    22.874   6.0839  ?   ?       ?      ? 
1 1 1  -18   45   14 o   30.223   4.7570   10.156   2.8754   10.156   2.8754  ?   ?    30.223   4.7570  ?   ?       ?      ? 
1 1 1  -18   45   15 o   18.149   5.4346   3.9383   2.1258   3.9383   2.1258  ?   ?    18.149   5.4346  ?   ?       ?      ? 
1 1 1  -18   45   16 o   13.940   5.8111   1.4100   2.6911   1.4100   2.6911  ?   ?    13.940   5.8111  ?   ?       ?      ? 
1 1 1  -18   45   17 o   11.807   5.0294   0.6083   2.0890   0.6083   2.0890  ?   ?    11.807   5.0294  ?   ?       ?      ? 
1 1 1  -18   45   18 o   16.792   6.3355   3.3823   2.9030   3.3823   2.9030  ?   ?    16.792   6.3355  ?   ?       ?      ? 
1 1 1  -18   45   19 o   12.105   5.1472   0.8325   2.1811   0.8325   2.1811  ?   ?    12.105   5.1472  ?   ?       ?      ? 
1 1 1  -18   45   20 o   12.716   5.1610   1.3363   2.0552   1.3363   2.0552  ?   ?    12.716   5.1610  ?   ?       ?      ? 
1 1 1  -18   45   21 o   11.148   4.9146   0.2150   2.1320   0.2150   2.1320  ?   ?    11.148   4.9146  ?   ?       ?      ? 
1 1 1  -18   45   22 o   5.8150   2.9075  -3.7847   1.4531  -3.7847   1.4531  ?   ?    5.8150   2.9075  ?   ?       ?      ? 
1 1 1  -18   45   23 o   12.951   5.1796   1.6681   2.0275   1.6681   2.0275  ?   ?    12.951   5.1796  ?   ?       ?      ? 
1 1 1  -18   46    1 o   15.633   4.8381   0.4994   2.0819  -1.2902   4.1257   2.3224   4.2025   14.007   6.4286   17.258   7.2320 -3.250218 9.676190 
1 1 1  -18   46    2 o   27.802   5.9371   10.337   2.5431   7.1147   4.5251   14.472   5.8061   23.269   8.0153   32.335   8.7609 -9.065798 11.87423 
1 1 1  -18   46    3 o   33.474   5.1198   13.978   2.4220   9.8550   4.5588   18.650   5.1671   27.278   7.9015   39.670   6.5126 -12.39172 10.23952 
1 1 1  -18   46    4 o   23.241   5.9066   7.1882   2.4810   7.5909   4.8568   6.7676   5.0719   23.780   8.2930   22.702   8.4129 1.078053 11.81313 
1 1 1  -18   46    5 o   9.0107   4.2708  -2.0920   2.0705  -2.0920   2.0705  ?   ?    9.0107   4.2708  ?   ?       ?      ? 
1 1 1  -18   46    6 o   10.967   4.7751   0.0461   1.9599   0.0461   1.9599  ?   ?    10.967   4.7751  ?   ?       ?      ? 
1 1 1  -18   46    7 o   8.0604   3.9228  -3.1519   2.0183  -3.1519   2.0183  ?   ?    8.0604   3.9228  ?   ?       ?      ? 
1 1 1  -18   46    8 o   15.512   5.7579   2.5068   2.3777   2.5068   2.3777  ?   ?    15.512   5.7579  ?   ?       ?      ? 
1 1 1  -18   46    9 o   17.540   5.8320   3.5912   2.3931   3.5912   2.3931  ?   ?    17.540   5.8320  ?   ?       ?      ? 
1 1 1  -18   46   10 o   26.539   5.6288   8.3128   2.8969   8.3128   2.8969  ?   ?    26.539   5.6288  ?   ?       ?      ? 
1 1 1  -18   46   11 o   21.733   6.2332   5.7999   2.8508   5.7999   2.8508  ?   ?    21.733   6.2332  ?   ?       ?      ? 
1 1 1  -18   46   12 o   14.428   5.3600   2.1197   2.0613   2.1197   2.0613  ?   ?    14.428   5.3600  ?   ?       ?      ? 
1 1 1  -18   46   13 o   14.369   5.9275   1.6036   2.7556   1.6036   2.7556  ?   ?    14.369   5.9275  ?   ?       ?      ? 
1 1 1  -18   46   14 o   6.6961   3.2677  -2.3962   1.4346  -2.3962   1.4346  ?   ?    6.6961   3.2677  ?   ?       ?      ? 
1 1 1  -18   46   15 o   15.138   5.7946   2.4361   2.4576   2.4361   2.4576  ?   ?    15.138   5.7946  ?   ?       ?      ? 
1 1 1  -18   46   16 o   7.9229   3.7079  -1.1244   1.4592  -1.1244   1.4592  ?   ?    7.9229   3.7079  ?   ?       ?      ? 
1 1 1  -18   46   17 o   29.548   4.5642   10.005   2.6972   10.005   2.6972  ?   ?    29.548   4.5642  ?   ?       ?      ? 
1 1 1  -18   46   18 o   13.945   5.4279   2.0060   2.1780   2.0060   2.1780  ?   ?    13.945   5.4279  ?   ?       ?      ? 
1 1 1  -18   46   19 o   11.298   5.1056  -0.3011   2.4576  -0.3011   2.4576  ?   ?    11.298   5.1056  ?   ?       ?      ? 
1 1 1  -18   46   20 o   29.238   5.6331   10.820   3.1764   10.820   3.1764  ?   ?    29.238   5.6331  ?   ?       ?      ? 
1 1 1  -18   46   21 o   17.488   5.4896   3.9352   2.1350   3.9352   2.1350  ?   ?    17.488   5.4896  ?   ?       ?      ? 
1 1 1  -18   46   22 o   14.364   5.8510   2.2671   2.6511   2.2671   2.6511  ?   ?    14.364   5.8510  ?   ?       ?      ? 
1 1 1  -18   47    1 o   23.672   5.4708   7.3621   2.3673   10.522   4.2394   3.3669   5.3606   28.389   7.3941   18.955   8.0651 9.433750 10.94161 
1 1 1  -18   47    2 o   15.102   4.7442  -2.2475   2.3744   3.3147   4.1441  -9.7106   5.5603   18.063   7.3296   12.142   6.0257 5.920826 9.488474 
1 1 1  -18   47    3 o   18.150   5.5312   2.6161   2.5515   2.2333   4.6510   3.0812   5.6525   17.387   7.4586   18.913   8.1697 -1.525232 11.06231 
1 1 1  -18   47    4 o   15.277   4.8976  -1.7815   2.4820   2.5958   4.6664  -6.7553   5.3023   17.745   7.5366   12.809   6.2568 4.935890 9.795297 
1 1 1  -18   47    5 o   13.908   5.5621   1.5729   2.3378   1.5729   2.3378  ?   ?    13.908   5.5621  ?   ?       ?      ? 
1 1 1  -18   47    6 o   29.652   3.8799   9.4187   2.3009   9.4187   2.3009  ?   ?    29.652   3.8799  ?   ?       ?      ? 
1 1 1  -18   47    7 o   24.483   5.6768   7.1178   2.7279   7.1178   2.7279  ?   ?    24.483   5.6768  ?   ?       ?      ? 
1 1 1  -18   47    8 o   17.093   5.8358   3.3669   2.3962   3.3669   2.3962  ?   ?    17.093   5.8358  ?   ?       ?      ? 
1 1 1  -18   47    9 o   17.036   5.6224   3.3884   2.2241   3.3884   2.2241  ?   ?    17.036   5.6224  ?   ?       ?      ? 
1 1 1  -18   47   10 o   19.910   6.1921   4.9398   2.7249   4.9398   2.7249  ?   ?    19.910   6.1921  ?   ?       ?      ? 
1 1 1  -18   47   11 o   15.080   5.8214   2.3316   2.4945   2.3316   2.4945  ?   ?    15.080   5.8214  ?   ?       ?      ? 
1 1 1  -18   47   12 o   13.280   5.5555   1.1674   2.4730   1.1674   2.4730  ?   ?    13.280   5.5555  ?   ?       ?      ? 
1 1 1  -18   47   13 o   25.488   5.9383   8.0978   2.9737   8.0978   2.9737  ?   ?    25.488   5.9383  ?   ?       ?      ? 
1 1 1  -18   47   14 o   12.024   4.8675   1.0998   1.8217   1.0998   1.8217  ?   ?    12.024   4.8675  ?   ?       ?      ? 
1 1 1  -18   47   15 o   11.220   4.9282   0.1966   2.1258   0.1966   2.1258  ?   ?    11.220   4.9282  ?   ?       ?      ? 
1 1 1  -18   47   16 o   13.328   5.7009   1.1520   2.7034   1.1520   2.7034  ?   ?    13.328   5.7009  ?   ?       ?      ? 
1 1 1  -18   47   17 o   21.584   4.9369   5.5910   2.0859   5.5910   2.0859  ?   ?    21.584   4.9369  ?   ?       ?      ? 
1 1 1  -18   47   18 o   15.735   5.9949   3.0013   2.6204   3.0013   2.6204  ?   ?    15.735   5.9949  ?   ?       ?      ? 
1 1 1  -18   47   19 o   22.321   5.2155   6.2208   2.2886   6.2208   2.2886  ?   ?    22.321   5.2155  ?   ?       ?      ? 
1 1 1  -18   47   20 o   11.160   5.0776  -0.3379   2.4914  -0.3379   2.4914  ?   ?    11.160   5.0776  ?   ?       ?      ? 
1 1 1  -18   47   21 o   15.765   6.0081   3.2625   2.6327   3.2625   2.6327  ?   ?    15.765   6.0081  ?   ?       ?      ? 
1 1 1  -18   48    1 o   14.497   4.8310  -2.3975   2.5531  -1.3425   4.5896  -3.7202   5.7539   14.391   6.6733   14.604   6.9874 -0.2129078 9.662078 
1 1 1  -18   48    2 o   14.637   4.7797  -1.2178   2.3416  -0.0307   4.5189  -2.4945   4.8599   15.209   6.8953   14.066   6.6211 1.143595 9.559492 
1 1 1  -18   48    3 o   21.188   5.4357   4.4869   2.3747  -1.2503   4.1779   12.042   5.5019   13.861   6.4043   28.516   8.7848 -14.65490 10.87142 
1 1 1  -18   48    4 o   21.972   8.4939   6.7584   5.3146   6.7584   5.3146  ?   ?    21.972   8.4939  ?   ?       ?      ? 
1 1 1  -18   48    5 o   16.264   5.8961   2.9768   2.4760   2.9768   2.4760  ?   ?    16.264   5.8961  ?   ?       ?      ? 
1 1 1  -18   48    6 o   5.5478   2.8049  -5.0350   1.5360  -5.0350   1.5360  ?   ?    5.5478   2.8049  ?   ?       ?      ? 
1 1 1  -18   48    7 o   16.466   6.1950   3.0474   2.7709   3.0474   2.7709  ?   ?    16.466   6.1950  ?   ?       ?      ? 
1 1 1  -18   48    8 o   23.719   5.1067   6.6509   2.3531   6.6509   2.3531  ?   ?    23.719   5.1067  ?   ?       ?      ? 
1 1 1  -18   48    9 o   17.891   5.0887   3.8185   1.9077   3.8185   1.9077  ?   ?    17.891   5.0887  ?   ?       ?      ? 
1 1 1  -18   48   10 o   11.250   4.9958  -0.1137   2.2579  -0.1137   2.2579  ?   ?    11.250   4.9958  ?   ?       ?      ? 
1 1 1  -18   48   11 o   15.430   5.5327   2.7218   2.1750   2.7218   2.1750  ?   ?    15.430   5.5327  ?   ?       ?      ? 
1 1 1  -18   48   12 o   12.904   5.5765   0.7649   2.6358   0.7649   2.6358  ?   ?    12.904   5.5765  ?   ?       ?      ? 
1 1 1  -18   48   13 o   8.1846   3.8521  -1.3947   1.6435  -1.3947   1.6435  ?   ?    8.1846   3.8521  ?   ?       ?      ? 
1 1 1  -18   48   14 o   19.021   6.4573   4.8630   2.9338   4.8630   2.9338  ?   ?    19.021   6.4573  ?   ?       ?      ? 
1 1 1  -18   48   15 o   5.6799   2.8691  -4.8384   1.5606  -4.8384   1.5606  ?   ?    5.6799   2.8691  ?   ?       ?      ? 
1 1 1  -18   48   16 o   16.904   6.7964   3.5758   3.5174   3.5758   3.5174  ?   ?    16.904   6.7964  ?   ?       ?      ? 
1 1 1  -18   48   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   48   18 o   14.453   6.1918   1.8309   3.1979   1.8309   3.1979  ?   ?    14.453   6.1918  ?   ?       ?      ? 
1 1 1  -18   48   19 o   19.950   6.3542   5.6371   2.8508   5.6371   2.8508  ?   ?    19.950   6.3542  ?   ?       ?      ? 
1 1 1  -18   49    1 o   13.842   4.5808  -1.4241   2.1720  -1.0476   3.6557  -1.9753   5.3514   12.994   5.9988   14.690   6.9246 -1.695700 9.161638 
1 1 1  -18   49    2 o   18.693   5.6358   3.9331   2.5609   3.1365   4.4544   5.0104   6.0242   17.530   7.4004   19.856   8.5020 -2.325266 11.27162 
1 1 1  -18   49    3 o   19.401   5.6713   4.5555   2.6148   6.4788   4.9981   2.4453   5.4835   21.189   8.2277   17.612   7.8077 3.576653 11.34260 
1 1 1  -18   49    4 o   9.6168   4.1225   0.1966   1.4193   0.1966   1.4193  ?   ?    9.6168   4.1225  ?   ?       ?      ? 
1 1 1  -18   49    5 o   14.939   5.6312   2.3931   2.2917   2.3931   2.2917  ?   ?    14.939   5.6312  ?   ?       ?      ? 
1 1 1  -18   49    6 f   33.373   3.5301   11.981   2.3562   11.981   2.3562  ?   ?    33.373   3.5301  ?   ?       ?      ? 
1 1 1  -18   49    7 o   17.654   6.3583   3.8523   2.8754   3.8523   2.8754  ?   ?    17.654   6.3583  ?   ?       ?      ? 
1 1 1  -18   49    8 o   11.085   5.0484  -0.6758   2.4760  -0.6758   2.4760  ?   ?    11.085   5.0484  ?   ?       ?      ? 
1 1 1  -18   49    9 o   9.4073   4.1654  -0.1597   1.5544  -0.1597   1.5544  ?   ?    9.4073   4.1654  ?   ?       ?      ? 
1 1 1  -18   49   10 f   16.533   5.6894   3.3761   2.2794   3.3761   2.2794  ?   ?    16.533   5.6894  ?   ?       ?      ? 
1 1 1  -18   49   11 o   12.330   4.8018   1.4408   1.7050   1.4408   1.7050  ?   ?    12.330   4.8018  ?   ?       ?      ? 
1 1 1  -18   49   12 o   17.200   6.3558   3.7355   2.8907   3.7355   2.8907  ?   ?    17.200   6.3558  ?   ?       ?      ? 
1 1 1  -18   49   13 o   12.122   4.7930   1.2964   1.7172   1.2964   1.7172  ?   ?    12.122   4.7930  ?   ?       ?      ? 
1 1 1  -18   49   14 o   8.0625   3.9250  -2.8785   2.0244  -2.8785   2.0244  ?   ?    8.0625   3.9250  ?   ?       ?      ? 
1 1 1  -18   49   15 o   19.222   5.8698   4.8968   2.4637   4.8968   2.4637  ?   ?    19.222   5.8698  ?   ?       ?      ? 
1 1 1  -18   49   16 o   14.335   6.1847   1.6835   3.2317   1.6835   3.2317  ?   ?    14.335   6.1847  ?   ?       ?      ? 
1 1 1  -18   49   17 o   8.2944   4.0858  -3.7908   2.3593  -3.7908   2.3593  ?   ?    8.2944   4.0858  ?   ?       ?      ? 
1 1 1  -18   49   18 o   18.602   5.9296   4.7923   2.4822   4.7923   2.4822  ?   ?    18.602   5.9296  ?   ?       ?      ? 
1 1 1  -18   50    1 o   14.369   4.6767  -0.2326   2.1885  -0.7649   4.1165   0.3717   4.6725   13.653   6.3268   15.085   6.8890 -1.432535 9.353449 
1 1 1  -18   50    2 o   14.319   4.7791  -1.3526   2.4279  -0.5192   3.9537  -2.6788   6.2915   13.615   6.2673   15.024   7.2167 -1.408702 9.558190 
1 1 1  -18   50    3 o   17.179   5.2617   3.0084   2.3477   3.5881   4.9490   2.4852   4.4667   17.799   7.6660   16.559   7.2092 1.239836 10.52332 
1 1 1  -18   50    4 o   6.8209   3.3710  -3.3976   1.6927  -3.3976   1.6927  ?   ?    6.8209   3.3710  ?   ?       ?      ? 
1 1 1  -18   50    5 o   27.585   4.2765   8.5801   2.3593   8.5801   2.3593  ?   ?    27.585   4.2765  ?   ?       ?      ? 
1 1 1  -18   50    6 o   8.5510   3.9918  -1.1244   1.6773  -1.1244   1.6773  ?   ?    8.5510   3.9918  ?   ?       ?      ? 
1 1 1  -18   50    7 o   16.604   6.1088   3.4437   2.6665   3.4437   2.6665  ?   ?    16.604   6.1088  ?   ?       ?      ? 
1 1 1  -18   50    8 f   14.322   5.9213   1.8678   2.7587   1.8678   2.7587  ?   ?    14.322   5.9213  ?   ?       ?      ? 
1 1 1  -18   50    9 o   8.6290   4.2053  -3.3669   2.3470  -3.3669   2.3470  ?   ?    8.6290   4.2053  ?   ?       ?      ? 
1 1 1  -18   50   10 o   10.796   4.7823  -0.0215   2.0521  -0.0215   2.0521  ?   ?    10.796   4.7823  ?   ?       ?      ? 
1 1 1  -18   50   11 o   14.718   5.6066   2.4392   2.2917   2.4392   2.2917  ?   ?    14.718   5.6066  ?   ?       ?      ? 
1 1 1  -18   50   12 o   14.768   6.1524   2.1719   3.0136   2.1719   3.0136  ?   ?    14.768   6.1524  ?   ?       ?      ? 
1 1 1  -18   50   13 o   17.157   6.2729   3.9045   2.8078   3.9045   2.8078  ?   ?    17.157   6.2729  ?   ?       ?      ? 
1 1 1  -18   50   14 o   13.126   5.1562   1.7603   1.9753   1.7603   1.9753  ?   ?    13.126   5.1562  ?   ?       ?      ? 
1 1 1  -18   50   15 o   21.247   6.9491   6.7369   3.3976   6.7369   3.3976  ?   ?    21.247   6.9491  ?   ?       ?      ? 
1 1 1  -18   50   16 o   18.035   6.0525   4.5343   2.5774   4.5343   2.5774  ?   ?    18.035   6.0525  ?   ?       ?      ? 
1 1 1  -18   51    1 o   19.506   5.2720   5.2809   2.0267   3.9383   3.7878   6.8260   4.3592   17.704   7.0800   21.307   7.8135 -3.602848 10.54402 
1 1 1  -18   51    2 o   18.743   5.6295   4.3941   2.6368   5.2593   4.3622   3.0720   6.6662   19.340   7.6417   18.145   8.2687 1.195354 11.25906 
1 1 1  -18   51    3 o   9.6737   4.5880  -2.0091   2.3931  -2.0091   2.3931  ?   ?    9.6737   4.5880  ?   ?       ?      ? 
1 1 1  -18   51    4 o   13.049   5.1629   1.5852   1.9937   1.5852   1.9937  ?   ?    13.049   5.1629  ?   ?       ?      ? 
1 1 1  -18   51    5 o   14.386   5.6245   2.1627   2.3439   2.1627   2.3439  ?   ?    14.386   5.6245  ?   ?       ?      ? 
1 1 1  -18   51    6 o   23.985   4.9703   6.9059   2.3040   6.9059   2.3040  ?   ?    23.985   4.9703  ?   ?       ?      ? 
1 1 1  -18   51    7 o   11.945   5.1886   0.5591   2.3040   0.5591   2.3040  ?   ?    11.945   5.1886  ?   ?       ?      ? 
1 1 1  -18   51    8 o   9.0364   4.3104  -1.9569   2.1473  -1.9569   2.1473  ?   ?    9.0364   4.3104  ?   ?       ?      ? 
1 1 1  -18   51    9 o   14.828   6.1058   2.2917   2.9184   2.2917   2.9184  ?   ?    14.828   6.1058  ?   ?       ?      ? 
1 1 1  -18   51   10 o   10.397   4.7350  -0.5069   2.1780  -0.5069   2.1780  ?   ?    10.397   4.7350  ?   ?       ?      ? 
1 1 1  -18   51   11 o   12.859   5.4547   1.2012   2.4392   1.2012   2.4392  ?   ?    12.859   5.4547  ?   ?       ?      ? 
1 1 1  -18   51   12 o   21.236   4.8183   5.5050   1.9999   5.5050   1.9999  ?   ?    21.236   4.8183  ?   ?       ?      ? 
1 1 1  -18   51   13 o   26.487   4.8803   8.5647   2.4883   8.5647   2.4883  ?   ?    26.487   4.8803  ?   ?       ?      ? 
1 1 1  -18   51   14 o   15.191   5.4533   2.9460   2.1135   2.9460   2.1135  ?   ?    15.191   5.4533  ?   ?       ?      ? 
1 1 1  -18   52    1 o   13.811   4.6596  -1.6025   2.4116  -0.3901   3.7571  -3.7755   6.7338   13.137   6.0711   14.484   7.0704 -1.347105 9.319227 
1 1 1  -18   52    2 o   15.801   5.1969   1.0688   2.7639   0.9001   4.7339   1.3056   6.6417   15.069   6.9034   16.533   7.7701 -1.463948 10.39382 
1 1 1  -18   52    3 o   18.180   6.4198   4.5373   2.9184   4.5373   2.9184  ?   ?    18.180   6.4198  ?   ?       ?      ? 
1 1 1  -18   52    4 o   17.037   5.9332   3.7939   2.4852   3.7939   2.4852  ?   ?    17.037   5.9332  ?   ?       ?      ? 
1 1 1  -18   52    5 o   11.259   4.9816   0.1966   2.2180   0.1966   2.2180  ?   ?    11.259   4.9816  ?   ?       ?      ? 
1 1 1  -18   52    6 o   17.156   6.1571   3.8953   2.6941   3.8953   2.6941  ?   ?    17.156   6.1571  ?   ?       ?      ? 
1 1 1  -18   52    7 o   10.062   4.5236  -0.2396   1.9046  -0.2396   1.9046  ?   ?    10.062   4.5236  ?   ?       ?      ? 
1 1 1  -18   52    8 o   10.003   4.6859  -1.2995   2.3501  -1.2995   2.3501  ?   ?    10.003   4.6859  ?   ?       ?      ? 
1 1 1  -18   52    9 o   8.7120   4.2228  -2.8508   2.2979  -2.8508   2.2979  ?   ?    8.7120   4.2228  ?   ?       ?      ? 
1 1 1  -18   52   10 o   14.339   6.0853   1.9845   3.0382   1.9845   3.0382  ?   ?    14.339   6.0853  ?   ?       ?      ? 
1 1 1  -18   52   11 o   22.667   6.7329   7.6063   3.2717   7.6063   3.2717  ?   ?    22.667   6.7329  ?   ?       ?      ? 
1 1 1  -18   53    1 o   17.459   4.9816   2.8867   2.3444   6.7553   3.6680  -3.9659   6.4973   20.885   7.2142   14.034   6.8717 6.851002 9.963169 
1 1 1  -18   53    2 o   10.498   4.7032  -0.0891   2.0429  -0.0891   2.0429  ?   ?    10.498   4.7032  ?   ?       ?      ? 
1 1 1  -18   53    3 f   10.863   4.7971   0.2120   2.0429   0.2120   2.0429  ?   ?    10.863   4.7971  ?   ?       ?      ? 
1 1 1  -18   53    4 o   11.830   5.2182   0.4762   2.4084   0.4762   2.4084  ?   ?    11.830   5.2182  ?   ?       ?      ? 
1 1 1  -18   53    5 o   7.9048   3.6231  -0.6083   1.3056  -0.6083   1.3056  ?   ?    7.9048   3.6231  ?   ?       ?      ? 
1 1 1  -18   53    6 o   13.502   5.4514   1.9016   2.2764   1.9016   2.2764  ?   ?    13.502   5.4514  ?   ?       ?      ? 
1 1 1  -18   53    7 o   16.018   4.9550   3.2471   1.7480   3.2471   1.7480  ?   ?    16.018   4.9550  ?   ?       ?      ? 
1 1 1  -17    0    1 o   23.124   3.2026   5.5019   1.4500   5.5019   1.4500   5.5019   1.4500   23.124   3.2026   23.124   3.2026 0.000000 0.000000 
1 1 1  -17    0    2 o   19.403   2.7666   3.8953   1.0414   3.8953   1.0414   3.8953   1.0414   19.403   2.7666   19.403   2.7666 0.000000 0.000000 
1 1 1  -17    0    3 o  504.049   6.3617  2545.20   64.110  2545.20   64.110  2545.20   64.110  504.049   6.3617  504.049   6.3617 0.000000 0.000000 
1 1 1  -17    0    4 o  252.158   3.3742  636.417   17.010  636.417   17.010  636.417   17.010  252.158   3.3742  252.158   3.3742 0.000000 0.000000 
1 1 1  -17    0    5 o  249.486   3.3222  622.998   16.570  622.998   16.570  622.998   16.570  249.486   3.3222  249.486   3.3222 0.000000 0.000000 
1 1 1  -17    0    6 o  145.670   2.4225  212.419   7.0533  212.419   7.0533  212.419   7.0533  145.670   2.4225  145.670   2.4225 0.000000 0.000000 
1 1 1  -17    0    7 o   86.194   1.6408   74.382   2.8262   74.382   2.8262   74.382   2.8262   86.194   1.6408   86.194   1.6408 0.000000 0.000000 
1 1 1  -17    0    8 o  232.945   3.3327  543.231   15.520  543.231   15.520  543.231   15.520  232.945   3.3327  232.945   3.3327 0.000000 0.000000 
1 1 1  -17    0    9 o  279.734   3.7106  783.455   20.751  783.455   20.751  783.455   20.751  279.734   3.7106  279.734   3.7106 0.000000 0.000000 
1 1 1  -17    0   10 o   28.069   2.3521   8.0456   1.3025   8.0456   1.3025   8.0456   1.3025   28.069   2.3521   28.069   2.3521 0.000000 0.000000 
1 1 1  -17    0   11 o  451.448   5.6241  2042.67   50.762  2042.67   50.762  2042.67   50.762  451.448   5.6241  451.448   5.6241 0.000000 0.000000 
1 1 1  -17    0   12 o  378.763   4.9729  1437.51   37.657  1437.51   37.657  1437.51   37.657  378.763   4.9729  378.763   4.9729 0.000000 0.000000 
1 1 1  -17    0   13 o  480.557   6.1740  2316.26   59.317  2316.26   59.317  2316.26   59.317  480.557   6.1740  480.557   6.1740 0.000000 0.000000 
1 1 1  -17    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    0   15 o  267.319   3.5605  715.656   19.028  715.656   19.028  715.656   19.028  267.319   3.5605  267.319   3.5605 0.000000 0.000000 
1 1 1  -17    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    0   18 o  273.828   3.6554  751.085   20.011  751.085   20.011  751.085   20.011  273.828   3.6554  273.828   3.6554 0.000000 0.000000 
1 1 1  -17    0   19 o  281.190   3.7077  792.121   20.844  792.121   20.844  792.121   20.844  281.190   3.7077  281.190   3.7077 0.000000 0.000000 
1 1 1  -17    0   20 o   9.9917   5.0718   1.4776   1.2534   1.4776   1.2534   1.4776   1.2534   9.9917   5.0718   9.9917   5.0718 0.000000 0.000000 
1 1 1  -17    0   21 o   95.429   2.2917   91.284   4.3684   91.284   4.3684   91.284   4.3684   95.429   2.2917   95.429   2.2917 0.000000 0.000000 
1 1 1  -17    0   22 o   89.153   2.0353   79.657   3.6250   79.657   3.6250   79.657   3.6250   89.153   2.0353   89.153   2.0353 0.000000 0.000000 
1 1 1  -17    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    0   24 o  101.322   2.1427  102.918   4.3377  102.918   4.3377  102.918   4.3377  101.322   2.1427  101.322   2.1427 0.000000 0.000000 
1 1 1  -17    0   25 o   66.848   1.9013   44.845   2.5375   44.845   2.5375   44.845   2.5375   66.848   1.9013   66.848   1.9013 0.000000 0.000000 
1 1 1  -17    0   26 o   10.630   4.6735   1.6343   1.0322   1.6343   1.0322   1.6343   1.0322   10.630   4.6735   10.630   4.6735 0.000000 0.000000 
1 1 1  -17    0   27 o   13.756   4.9612   2.5252   1.2472   2.5252   1.2472   2.5252   1.2472   13.756   4.9612   13.756   4.9612 0.000000 0.000000 
1 1 1  -17    0   28 o   36.706   2.1452   13.643   1.5636   13.643   1.5636   13.643   1.5636   36.706   2.1452   36.706   2.1452 0.000000 0.000000 
1 1 1  -17    0   29 o   75.788   1.8182   57.646   2.7525   57.646   2.7525   57.646   2.7525   75.788   1.8182   75.788   1.8182 0.000000 0.000000 
1 1 1  -17    0   30 o   11.479   5.1309   1.9323   1.2442   1.9323   1.2442   1.9323   1.2442   11.479   5.1309   11.479   5.1309 0.000000 0.000000 
1 1 1  -17    0   31 o   35.232   2.5331   12.666   1.7664   12.666   1.7664   12.666   1.7664   35.232   2.5331   35.232   2.5331 0.000000 0.000000 
1 1 1  -17    0   32 f   81.894   2.0585   67.467   3.3669   67.467   3.3669   67.467   3.3669   81.894   2.0585   81.894   2.0585 0.000000 0.000000 
1 1 1  -17    0   33 o   37.430   2.1822   14.229   1.6220   14.229   1.6220   14.229   1.6220   37.430   2.1822   37.430   2.1822 0.000000 0.000000 
1 1 1  -17    0   34 o   17.101   5.4692   3.7908   1.6435   3.7908   1.6435   3.7908   1.6435   17.101   5.4692   17.101   5.4692 0.000000 0.000000 
1 1 1  -17    0   35 o   10.997   5.7419   1.8770   1.6343   1.8770   1.6343   1.8770   1.6343   10.997   5.7419   10.997   5.7419 0.000000 0.000000 
1 1 1  -17    0   36 o   41.636   2.4262   17.698   2.0060   17.698   2.0060   17.698   2.0060   41.636   2.4262   41.636   2.4262 0.000000 0.000000 
1 1 1  -17    0   37 o   7.0621   4.6908  -0.1690   1.6835  -0.1690   1.6835  -0.1690   1.6835   7.0621   4.6908   7.0621   4.6908 0.000000 0.000000 
1 1 1  -17    0   38 o   14.266   6.4647   3.1887   1.9753   3.1887   1.9753   3.1887   1.9753   14.266   6.4647   14.266   6.4647 0.000000 0.000000 
1 1 1  -17    0   39 o   52.884   2.3245   28.567   2.4484   28.567   2.4484   28.567   2.4484   52.884   2.3245   52.884   2.3245 0.000000 0.000000 
1 1 1  -17    0   40 o   13.862   5.8513   2.9491   1.6282   2.9491   1.6282   2.9491   1.6282   13.862   5.8513   13.862   5.8513 0.000000 0.000000 
1 1 1  -17    0   41 o   8.2439   4.9244   0.9277   1.4070   0.9277   1.4070   0.9277   1.4070   8.2439   4.9244   8.2439   4.9244 0.000000 0.000000 
1 1 1  -17    0   42 o   36.476   2.6558   13.892   1.9169   13.892   1.9169   13.892   1.9169   36.476   2.6558   36.476   2.6558 0.000000 0.000000 
1 1 1  -17    1    1 o  333.305   3.1000  1112.39   14.609  1143.18   29.338  1081.86   29.101  337.903   4.3411  328.708   4.4266 9.194977 6.199999 
1 1 1  -17    1    2 o  389.386   4.8626   0.0000   0.0000  ?   ?   1518.53   37.869  ?   ?   389.386   4.8626      ?      ? 
1 1 1  -17    1    3 o  238.932   2.3699  556.786   7.7694  681.434   19.043  470.885   13.124  260.930   3.6491  216.934   3.0248 43.99551 4.739771 
1 1 1  -17    1    4 o  123.268   1.5498  149.643   2.6320  170.167   6.2853  134.858   4.5281  130.423   2.4096  116.114   1.9499 14.30940 3.099694 
1 1 1  -17    1    5 o  164.192   2.6970   0.0000   0.0000  ?   ?   269.724   8.8566  ?   ?   164.192   2.6970      ?      ? 
1 1 1  -17    1    6 o  168.652   1.8367  283.066   4.3593  249.041   8.1224  322.483   9.4095  157.772   2.5741  179.533   2.6206 -21.76100 3.673311 
1 1 1  -17    1    7 o  188.199   1.9852  354.382   5.2788  353.298   10.294  355.522   10.835  187.906   2.7392  188.491   2.8741 -0.5848846 3.970364 
1 1 1  -17    1    8 o  400.418   3.6208  1604.37   20.470  1694.67   42.845  1521.76   39.196  411.173   5.2101  389.663   5.0294 21.50967 7.241574 
1 1 1  -17    1    9 o  151.947   2.6131  231.036   7.9411  231.036   7.9411  ?   ?   151.947   2.6131  ?   ?       ?      ? 
1 1 1  -17    1   10 o  178.055   2.0485  316.128   5.1093  332.166   11.268  302.822   9.3481  182.160   3.0929  173.950   2.6870 8.210007 4.097083 
1 1 1  -17    1   11 o  166.998   1.7999  278.926   4.2467  285.548   8.7675  272.704   8.2360  168.917   2.5952  165.079   2.4946 3.837845 3.599720 
1 1 1  -17    1   12 o  206.038   2.9574   0.0000   0.0000  ?   ?   424.968   12.187  ?   ?   206.038   2.9574      ?      ? 
1 1 1  -17    1   13 o   93.871   1.4229   88.161   1.8852   88.265   3.9137   88.065   3.6372   93.922   2.0835   93.820   1.9384 0.1027069 2.845768 
1 1 1  -17    1   14 o  358.320   3.3128  1286.91   16.741  1311.21   35.174  1264.83   31.946  361.502   4.8650  355.138   4.4977 6.364716 6.625509 
1 1 1  -17    1   15 f  136.128   1.6053  184.693   3.0676  196.196   6.7123  175.012   5.6494  140.010   2.3971  132.247   2.1359 7.762924 3.210650 
1 1 1  -17    1   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    1   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    1   18 o  181.824   1.9043  331.016   4.8967  331.284   9.8181  330.750   9.7690  181.897   2.6988  181.751   2.6874 0.1458282 3.808665 
1 1 1  -17    1   19 o  150.830   1.7405  227.131   3.7033  247.462   7.8274  208.874   7.0287  157.217   2.4894  144.444   2.4330 12.77298 3.480903 
1 1 1  -17    1   20 o   52.188   1.4025   27.134   1.0307   24.766   1.9231   29.869   2.2211   49.746   1.9329   54.629   2.0329 -4.882507 2.805081 
1 1 1  -17    1   21 o  312.855   2.9398  973.388   12.872  864.648   23.187  1109.08   28.935  293.473   3.9505  332.237   4.3546 -38.76395 5.879556 
1 1 1  -17    1   22 o   62.795   1.3578   39.860   1.1655   42.212   2.0705   36.830   2.6665   64.946   1.5940   60.644   2.1985 4.302391 2.715565 
1 1 1  -17    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    1   24 o   97.862   1.4153   92.743   1.8933   74.063   3.1580  120.708   4.7278   85.986   1.8363  109.738   2.1541 -23.75201 2.830621 
1 1 1  -17    1   25 o   86.156   1.3872   74.487   1.6873   69.188   3.3638   79.820   3.3853   83.072   2.0247   89.241   1.8967 -6.168968 2.774323 
1 1 1  -17    1   26 o  152.377   1.8178  233.207   3.8849  231.859   7.2192  234.777   8.4111  151.954   2.3754  152.800   2.7523 -0.8453369 3.635670 
1 1 1  -17    1   27 o   83.349   1.2991   69.683   1.5305   73.135   3.0935   66.303   3.0290   85.396   1.8113   81.302   1.8628 4.093277 2.598212 
1 1 1  -17    1   28 o   43.225   1.4454   19.013   0.8549   20.653   1.5391   16.964   1.9231   45.378   1.6958   41.071   2.3412 4.307487 2.890824 
1 1 1  -17    1   29 o  120.781   1.5826  146.689   2.7028  149.990   5.4835  143.481   5.3299  122.119   2.2452  119.444   2.2311 2.675102 3.165235 
1 1 1  -17    1   30 o   80.782   1.3674   65.567   1.5606   70.183   3.1918   61.151   3.0536   83.568   1.9097   77.996   1.9575 5.571960 2.734757 
1 1 1  -17    1   31 o   29.687   1.8560   8.9715   0.7694   10.774   1.5606   7.2192   1.5176   32.676   2.3879   26.699   2.8420 5.977406 3.712061 
1 1 1  -17    1   32 o   57.175   1.3596   32.927   1.0985   33.055   2.1504   32.794   2.2456   57.298   1.8765   57.052   1.9681 0.2460747 2.719278 
1 1 1  -17    1   33 o   15.971   3.4021   2.6520   0.8660   1.5606   1.6742   3.8216   1.7940   13.242   4.8436   18.700   4.7787 -5.457698 6.804144 
1 1 1  -17    1   34 o   29.399   1.8178   8.7604   0.7376   9.1484   1.7111   8.4664   1.2964   29.904   2.8610   28.893   2.2434 1.010719 3.635667 
1 1 1  -17    1   35 o   24.973   2.3202   6.4232   0.7935   6.6570   1.8739   6.2515   1.3763   25.249   3.7108   24.697   2.7863 0.5519981 4.640431 
1 1 1  -17    1   36 o   10.581   3.0911  -0.1088   0.8363  -1.7418   1.6589   1.5514   1.6865   8.1214   3.8367   13.041   4.8476 -4.919427 6.182197 
1 1 1  -17    1   37 o   37.850   1.7497   14.856   0.9208   11.772   1.8371   17.956   1.8463   33.768   2.7201   41.932   2.2015 -8.164135 3.499398 
1 1 1  -17    1   38 o   12.096   3.2983   1.2372   0.7987   1.1121   1.6067   1.3609   1.5882   11.859   4.6524   12.334   4.6765 -0.4749908 6.596545 
1 1 1  -17    1   39 o   57.680   1.3641   34.020   1.1113   36.087   2.2272   31.961   2.2180   59.466   1.8727   55.895   1.9841 3.571159 2.728270 
1 1 1  -17    1   40 o   18.952   2.8138   4.1920   0.7459   2.5897   1.5575   5.6648   1.4316   14.856   4.6931   23.048   3.1055 -8.192223 5.627592 
1 1 1  -17    1   41 o   38.179   1.8492   15.304   0.9979   15.133   1.9538   15.483   2.0398   37.991   2.5714   38.367   2.6583 -0.3762093 3.698427 
1 1 1  -17    1   42 o   36.619   1.9955   14.491   0.9885   15.827   1.7603   12.780   2.2548   38.977   2.2580   34.261   3.2907 4.716232 3.990901 
1 1 1  -17    2    1 o  130.637   1.5842  170.102   2.9140  159.348   5.4467  182.477   6.2669  126.214   2.1577  135.060   2.3200 -8.846413 3.168321 
1 1 1  -17    2    2 o  122.788   1.5778  151.450   2.7129  142.369   5.7692  159.510   5.1210  119.296   2.4180  126.281   2.0276 -6.984901 3.155660 
1 1 1  -17    2    3 o  287.470   2.7392  826.906   11.131  809.167   21.780  845.448   22.767  284.321   3.8303  290.619   3.9169 -6.297699 5.478415 
1 1 1  -17    2    4 o  377.234   3.3741  1412.87   17.682  1538.90   40.676  1315.96   31.279  391.933   5.1892  362.535   4.3139 29.39813 6.748176 
1 1 1  -17    2    5 o  383.266   3.4231  1471.11   18.526  1464.15   35.850  1478.55   38.335  382.347   4.6882  384.185   4.9892 -1.837097 6.846246 
1 1 1  -17    2    6 o  208.993   2.1022  436.851   6.2026  430.774   11.950  443.409   12.896  207.487   2.8797  210.500   3.0632 -3.012451 4.204311 
1 1 1  -17    2    7 o  175.584   1.8962  306.976   4.6878  276.661   8.7429  342.021   10.107  166.285   2.6289  184.883   2.7333 -18.59741 3.792377 
1 1 1  -17    2    8 o  311.530   2.8562  971.905   12.583  981.362   25.283  962.534   25.052  313.039   4.0382  310.021   4.0404 3.017731 5.712463 
1 1 1  -17    2    9 o  236.214   3.0705  555.287   9.5308  576.052   24.730  542.266   15.507  239.691   5.1586  232.737   3.3315 6.954681 6.140901 
1 1 1  -17    2   10 o   60.172   1.7460   36.219   2.1012   36.219   2.1012  ?   ?    60.172   1.7460  ?   ?       ?      ? 
1 1 1  -17    2   11 o  292.474   2.8060  856.782   11.604  838.637   22.871  875.470   23.556  289.333   3.9524  295.614   3.9843 -6.281250 5.612087 
1 1 1  -17    2   12 o   50.629   1.3696   24.611   0.9451   34.972   2.3747   17.762   1.5698   59.122   2.0083   42.136   1.8628 16.98583 2.739149 
1 1 1  -17    2   13 o  232.572   2.3217  539.591   7.6051  584.153   16.340  500.794   14.226  241.510   3.3829  223.635   3.1807 17.87511 4.643368 
1 1 1  -17    2   14 o   82.781   1.4278   68.449   1.6673   76.112   3.4836   61.415   3.1979   87.217   1.9971   78.345   2.0409 8.872604 2.855501 
1 1 1  -17    2   15 o  165.782   1.7300  274.573   4.0445  263.507   7.6708  286.915   8.5555  162.261   2.3637  169.304   2.5267 -7.043716 3.459947 
1 1 1  -17    2   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    2   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    2   18 o  196.895   2.0383  388.000   5.6720  400.622   11.664  376.052   11.041  200.007   2.9160  193.783   2.8487 6.223602 4.076557 
1 1 1  -17    2   19 o  208.882   2.0454  436.764   6.0392  455.872   12.374  418.547   11.796  213.341   2.9001  204.422   2.8853 8.918533 4.090891 
1 1 1  -17    2   20 o   74.682   1.3123   55.793   1.3810   55.379   2.6266   56.251   2.9123   74.393   1.7653   74.971   1.9423 -0.5785446 2.624642 
1 1 1  -17    2   21 o  230.505   2.3678  532.799   7.7177  545.891   15.578  519.945   15.295  233.313   3.3385  227.697   3.3587 5.616074 4.735648 
1 1 1  -17    2   22 o   70.764   1.5943   43.736   1.3363   32.204   1.8801   72.078   4.6203   56.725   1.6572   84.804   2.7241 -28.07879 3.188578 
1 1 1  -17    2   23 o  131.143   2.7981   0.0000   0.0000  ?   ?   172.539   7.3390  ?   ?   131.143   2.7981      ?      ? 
1 1 1  -17    2   24 o  117.723   1.5031  138.079   2.4870  152.921   5.4374  125.568   4.5834  123.509   2.2012  111.938   2.0473 11.57128 3.006141 
1 1 1  -17    2   25 o   50.674   1.2349   25.144   0.8591   21.691   1.4561   30.112   2.0951   46.538   1.5645   54.810   1.9112 -8.272690 2.469881 
1 1 1  -17    2   26 o   33.616   1.5435   11.411   0.7247   12.248   1.3670   10.466   1.5421   34.948   1.9558   32.284   2.3884 2.664162 3.087036 
1 1 1  -17    2   27 o  102.008   2.0478   0.0000   0.0000  ?   ?   104.442   4.1779  ?   ?   102.008   2.0478      ?      ? 
1 1 1  -17    2   28 o  135.607   1.5587  184.773   2.9882  192.433   6.0764  177.362   5.8798  138.374   2.1956  132.840   2.2131 5.534439 3.117493 
1 1 1  -17    2   29 f   72.747   1.2975   52.767   1.3134   56.574   2.9921   49.788   2.3409   75.045   1.9936   70.449   1.6614 4.595772 2.595081 
1 1 1  -17    2   30 o   21.786   2.1599   4.8427   0.6385   5.0350   1.1121   4.5834   1.4991   22.344   2.4885   21.228   3.5310 1.115856 4.319757 
1 1 1  -17    2   31 o   50.949   1.3450   26.323   0.9575   29.599   1.8555   22.831   1.9784   54.279   1.7092   47.619   2.0773 6.659981 2.690096 
1 1 1  -17    2   32 o   53.851   1.3784   29.222   1.0484   28.926   2.1504   29.503   2.0459   53.573   2.0070   54.129   1.8899 -0.5560303 2.756728 
1 1 1  -17    2   33 o   48.811   1.4677   24.298   0.9930   30.772   2.0429   18.174   1.9323   55.250   1.8488   42.372   2.2802 12.87860 2.935486 
1 1 1  -17    2   34 o   21.468   2.5381   4.9582   0.6918   4.3561   1.7111   5.3668   1.1612   19.976   4.4014   22.961   2.5287 -2.984451 5.076112 
1 1 1  -17    2   35 o   21.431   2.8431   5.1102   0.8016   3.7478   1.8217   6.1809   1.4316   18.336   4.8802   24.527   2.9183 -6.191393 5.686185 
1 1 1  -17    2   36 o   54.179   1.2853   29.623   0.9820   27.338   1.8555   32.191   2.0859   51.978   1.7849   56.380   1.8499 -4.401386 2.570554 
1 1 1  -17    2   37 o   15.922   3.3900   2.7584   0.8484   4.0612   1.8678   1.6742   1.5544   18.831   4.9094   13.014   4.6762 5.817122 6.780067 
1 1 1  -17    2   38 o   25.865   2.8915   7.2195   1.0574   7.2561   2.0951   7.1823   2.1350   25.956   4.0359   25.774   4.1418 0.1811485 5.783010 
1 1 1  -17    2   39 o   39.718   2.0620   16.558   1.1579   16.017   2.2856   17.114   2.3470   39.054   2.9262   40.382   2.9060 -1.328110 4.124028 
1 1 1  -17    2   40 o   28.787   2.4898   9.0307   0.9933   8.6323   2.1934   9.3604   1.8155   27.927   3.9270   29.647   3.0619 -1.720102 4.979620 
1 1 1  -17    2   41 o   21.979   2.5809   5.4084   0.7572   4.9551   1.6927   5.7754   1.3701   20.658   4.2426   23.300   2.9401 -2.642191 5.161807 
1 1 1  -17    2   42 o   13.047   3.3707   1.7425   0.8707   2.7832   1.6404   0.5652   1.8555   15.107   4.8210   10.988   4.7122 4.118320 6.741432 
1 1 1  -17    3    1 o  182.052   1.9021  331.452   4.8950  340.061   10.018  323.226   9.5723  184.362   2.7169  179.742   2.6628 4.619522 3.804195 
1 1 1  -17    3    2 o  352.346   3.1847  1242.24   15.841  1268.89   33.021  1217.68   30.447  355.960   4.6383  348.731   4.3653 7.228973 6.369443 
1 1 1  -17    3    3 o   65.013   1.1909   41.825   1.0752   30.846   1.9384   55.502   2.4146   55.533   1.7453   74.493   1.6207 -18.95952 2.381727 
1 1 1  -17    3    4 o  115.350   1.4802  133.081   2.4143  136.286   4.8814  129.945   4.7770  116.724   2.0910  113.976   2.0956 2.747650 2.960368 
1 1 1  -17    3    5 o  192.672   1.9437  370.542   5.2849  344.245   10.061  399.642   11.133  185.490   2.7120  199.855   2.7852 -14.36552 3.887455 
1 1 1  -17    3    6 o  236.932   2.2068  558.582   7.3564  492.051   13.667  636.134   15.931  221.742   3.0818  252.121   3.1595 -30.37912 4.413585 
1 1 1  -17    3    7 o  318.365   2.9166  1011.36   13.085  935.494   24.579  1097.73   27.983  305.654   4.0207  331.076   4.2260 -25.42188 5.833150 
1 1 1  -17    3    8 o  174.577   1.8421  304.131   4.5368  332.108   9.5816  278.971   8.6170  182.180   2.6297  166.973   2.5803 15.20708 3.684213 
1 1 1  -17    3    9 o   97.430   1.6693   98.667   2.0248   82.148   5.3453  108.740   3.2594   90.595   2.9501  104.265   1.5630 -13.66981 3.338568 
1 1 1  -17    3   10 o  207.530   2.2229  431.408   6.5121  423.423   13.400  438.958   12.669  205.652   3.2579  209.408   3.0249 -3.755478 4.445719 
1 1 1  -17    3   11 o  446.009   3.9474  1996.07   24.891  2019.46   50.666  1973.49   48.928  448.557   5.6477  443.460   5.5166 5.096619 7.894895 
1 1 1  -17    3   12 f  173.400   1.8407  297.081   4.4254  335.155   10.331  268.551   7.7414  182.982   2.8230  163.819   2.3628 19.16353 3.681318 
1 1 1  -17    3   13 o  269.224   2.5437  725.408   9.6648  743.439   20.223  708.903   18.512  272.410   3.7119  266.038   3.4792 6.372833 5.087490 
1 1 1  -17    3   14 o   52.962   1.1863   27.666   0.8668   38.425   1.9845   19.323   1.5391   61.976   1.6010   43.948   1.7510 18.02803 2.372618 
1 1 1  -17    3   15 o  108.144   1.3881  115.215   2.0932   93.020   3.7202  143.770   4.7862   96.420   1.9292  119.868   1.9964 -23.44801 2.776226 
1 1 1  -17    3   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    3   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    3   18 o  216.147   2.1889  466.623   6.6663  440.881   12.528  495.900   14.248  209.807   2.9855  222.487   3.2020 -12.68028 4.377891 
1 1 1  -17    3   19 o   57.708   1.3768   33.184   1.1193   36.898   2.3992   29.937   2.0982   60.721   1.9756   54.695   1.9181 6.025742 2.753554 
1 1 1  -17    3   20 o   35.934   1.7323   12.761   0.8400   19.649   1.9630   7.6093   1.4684   44.303   2.2154   27.564   2.6636 16.73926 3.464528 
1 1 1  -17    3   21 o   86.843   1.9155   75.488   3.3270   75.488   3.3270  ?   ?    86.843   1.9155  ?   ?       ?      ? 
1 1 1  -17    3   22 o  104.118   1.7275  110.225   2.2182  114.149   3.4560  103.191   6.1931  106.798   1.6180  101.438   3.0527 5.359856 3.454973 
1 1 1  -17    3   23 o   94.035   1.6853   88.956   2.2024   91.736   4.0212   85.589   4.8691   95.690   2.1012   92.379   2.6354 3.310707 3.370501 
1 1 1  -17    3   24 o   45.009   1.3626   20.256   0.8633   23.433   1.8186   17.384   1.6435   48.364   1.8801   41.653   1.9729 6.710930 2.725278 
1 1 1  -17    3   25 o   38.542   1.4111   14.886   0.7683   13.833   1.4991   15.993   1.5759   37.144   2.0180   39.941   1.9728 -2.796646 2.822136 
1 1 1  -17    3   26 o  103.008   1.4403  106.423   2.0969  112.017   4.2578  100.995   4.1318  105.679   2.0145  100.338   2.0590 5.340660 2.880541 
1 1 1  -17    3   27 o   92.767   1.4352   85.838   1.8654   79.764   3.3946   93.247   4.1411   89.167   1.9035   96.367   2.1486 -7.199577 2.870486 
1 1 1  -17    3   28 o   60.425   1.2094   36.455   1.0184   34.962   1.8309   38.326   2.2948   59.055   1.5502   61.796   1.8567 -2.741879 2.418783 
1 1 1  -17    3   29 o  116.234   1.4982  134.400   2.4398  158.291   5.4497  115.034   4.4175  125.475   2.1716  106.993   2.0644 18.48199 2.996304 
1 1 1  -17    3   30 o   74.399   1.2589   55.608   1.3240   57.766   2.6573   53.465   2.6388   75.843   1.7518   72.955   1.8085 2.888084 2.517873 
1 1 1  -17    3   31 f   57.558   1.2923   33.192   1.0477   29.030   1.9784   37.878   2.2272   53.734   1.8409   61.383   1.8142 -7.649021 2.584616 
1 1 1  -17    3   32 o   33.048   1.5880   11.099   0.7355   12.466   1.4438   9.6799   1.4991   35.162   2.0531   30.935   2.4231 4.227564 3.175926 
1 1 1  -17    3   33 o   26.650   2.3527   7.3376   0.8385   7.0195   2.0367   7.5602   1.4254   26.025   3.9131   27.275   2.6130 -1.250547 4.705326 
1 1 1  -17    3   34 o   25.370   2.3919   6.8121   0.7730   10.967   1.7388   3.4867   1.3916   32.793   2.6511   17.947   3.9820 14.84597 4.783751 
1 1 1  -17    3   35 o   47.167   1.3651   22.645   0.8979   24.032   1.6773   21.046   1.9323   48.790   1.7189   45.545   2.1213 3.244343 2.730295 
1 1 1  -17    3   36 o   16.795   3.1714   3.1267   0.7804   3.9782   1.6067   2.3224   1.5176   18.951   4.3316   14.638   4.6334 4.312895 6.342787 
1 1 1  -17    3   37 f   24.284   2.1803   6.0763   0.7404   4.9183   1.3394   7.5080   1.6558   21.726   3.0824   26.843   3.0843 -5.116625 4.360519 
1 1 1  -17    3   38 o   15.124   2.8980   2.1668   0.7797   4.9336   1.6865  -0.2120   1.4500   21.076   4.1489   9.1725   4.0471 11.90299 5.795923 
1 1 1  -17    3   39 o   40.279   1.7039   16.810   0.9666   16.039   1.9999   17.532   1.8708   39.307   2.5439   41.251   2.2676 -1.944553 3.407879 
1 1 1  -17    3   40 o   27.474   2.3164   8.2210   0.8750   7.0072   1.8831   9.2744   1.6343   25.272   3.7257   29.677   2.7535 -4.404610 4.632808 
1 1 1  -17    3   41 o   12.240   3.0604   1.3148   0.7658  -0.3256   1.7510   2.5897   1.3609   9.6327   4.3335   14.846   4.3225 -5.213708 6.120786 
1 1 1  -17    3   42 o   15.198   3.1719   2.7683   0.7904   3.8277   1.4469   1.4930   1.7418   18.065   4.0980   12.331   4.8425 5.734427 6.343732 
1 1 1  -17    4    1 o  112.217   1.4632  123.464   2.2780  151.674   5.3637  102.638   3.9598  123.136   2.1780  101.297   1.9545 21.83847 2.926391 
1 1 1  -17    4    2 o  350.690   4.4277  1231.48   31.055  1231.48   31.055  ?   ?   350.690   4.4277  ?   ?       ?      ? 
1 1 1  -17    4    3 o  276.082   2.6917  762.852   10.508  742.210   20.751  784.026   21.286  272.299   3.8104  279.865   3.8029 -7.566132 5.383403 
1 1 1  -17    4    4 o  267.544   2.4375  716.286   9.2212  704.864   18.192  728.027   18.699  265.383   3.4276  269.705   3.4666 -4.322601 4.875004 
1 1 1  -17    4    5 o   17.260   2.4984   3.0155   0.5998   2.0705   1.0967   4.1564   1.3240   14.141   3.7969   20.379   3.2485 -6.237918 4.996886 
1 1 1  -17    4    6 f  167.452   1.9160  280.658   4.5269  278.090   9.3911  283.048   8.7398  166.708   2.8166  168.196   2.5981 -1.487411 3.831918 
1 1 1  -17    4    7 o   68.757   1.3042   46.162   1.2410   36.093   2.1443   59.996   2.9460   60.069   1.7848   77.445   1.9020 -17.37598 2.608308 
1 1 1  -17    4    8 o  125.210   1.5196  156.507   2.6843  165.639   5.6678  148.292   5.0995  128.671   2.2025  121.750   2.0943 6.921555 3.039199 
1 1 1  -17    4    9 o  222.201   2.6070  497.409   7.5233  481.855   19.510  507.172   12.245  219.285   4.4486  225.118   2.7197 -5.832565 5.214096 
1 1 1  -17    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    4   11 o  137.281   1.6619  188.968   3.2171  173.319   6.4604  204.491   6.4082  131.604   2.4545  142.958   2.2413 -11.35391 3.323828 
1 1 1  -17    4   12 o  201.986   3.3019  408.542   13.339  408.542   13.339  ?   ?   201.986   3.3019  ?   ?       ?      ? 
1 1 1  -17    4   13 o  160.194   2.5284   0.0000   0.0000  ?   ?   256.844   8.1009  ?   ?   160.194   2.5284      ?      ? 
1 1 1  -17    4   14 o  157.242   2.4392  247.465   7.6708  247.465   7.6708  ?   ?   157.242   2.4392  ?   ?       ?      ? 
1 1 1  -17    4   15 o  270.557   2.6175  724.910   9.9082  857.782   22.340  619.008   17.805  292.557   3.8180  248.558   3.5817 43.99921 5.235050 
1 1 1  -17    4   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    4   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    4   18 o   83.571   1.2966   69.957   1.5282   71.740   2.9583   68.051   3.1611   84.677   1.7468   82.466   1.9166 2.210709 2.593228 
1 1 1  -17    4   19 o  162.348   1.8872  262.215   4.2968  287.567   9.5078  241.312   7.8397  169.449   2.8055  155.247   2.5249 14.20268 3.774408 
1 1 1  -17    4   20 o  288.638   3.8544   0.0000   0.0000  ?   ?   835.808   22.250  ?   ?   288.638   3.8544      ?      ? 
1 1 1  -17    4   21 o   85.142   1.6385   70.439   1.8536   62.469   2.9860   83.485   4.8875   79.000   1.8899   91.284   2.6771 -12.28375 3.276958 
1 1 1  -17    4   22 o   73.016   1.5720   53.265   1.5726   52.497   2.7341   54.304   3.7018   72.414   1.8878   73.618   2.5142 -1.203377 3.144017 
1 1 1  -17    4   23 o   45.843   1.5565   20.636   0.9895   25.341   2.3347   17.176   1.7172   50.281   2.3217   41.405   2.0737 8.876270 3.112951 
1 1 1  -17    4   24 o   92.660   1.4509   85.780   1.8955   79.743   3.5758   92.590   4.0335   89.206   2.0042   96.114   2.0983 -6.907959 2.901711 
1 1 1  -17    4   25 o   56.975   1.2435   32.670   0.9947   35.079   1.9169   30.072   2.0675   59.176   1.6197   54.773   1.8873 4.403103 2.487010 
1 1 1  -17    4   26 o   58.420   1.2628   34.490   1.0304   38.286   1.9784   30.364   2.1504   61.816   1.6002   55.024   1.9541 6.792267 2.525665 
1 1 1  -17    4   27 o   39.592   1.5450   15.724   0.8600   16.039   1.8463   15.449   1.6097   39.953   2.3106   39.231   2.0516 0.7216415 3.089951 
1 1 1  -17    4   28 o   73.557   1.2888   53.568   1.3239   63.772   3.0167   45.588   2.3593   79.705   1.8924   67.409   1.7500 12.29587 2.577526 
1 1 1  -17    4   29 o   9.9863   3.0344  -0.0721   0.7707  -0.1075   1.4838  -0.0338   1.6036   9.7339   4.1950   10.239   4.3854 -0.5048275 6.068762 
1 1 1  -17    4   30 o   26.127   1.7738   6.8840   0.6429   6.8690   1.1551   6.9028   1.4500   26.120   2.2111   26.133   2.7742 -0.1340866E-01 3.547561 
1 1 1  -17    4   31 o   65.459   1.3070   42.796   1.2025   48.998   2.6266   37.558   2.2180   69.797   1.8816   61.120   1.8144 8.676571 2.613906 
1 1 1  -17    4   32 o   25.311   2.1443   6.4867   0.7519   6.8444   1.7295   6.2116   1.3302   25.876   3.3420   24.746   2.6877 1.129976 4.288667 
1 1 1  -17    4   33 o   12.694   3.0625   1.5424   0.6754   1.0322   1.4285   1.9999   1.2810   11.592   4.4234   13.796   4.2366 -2.203802 6.124972 
1 1 1  -17    4   34 o   22.146   2.1864   4.9961   0.6793   5.6771   1.5053   4.4360   1.2380   23.488   3.2043   20.803   2.9755 2.685204 4.372790 
1 1 1  -17    4   35 o   12.548   2.9660   1.4023   0.6812   0.2365   1.3517   2.5866   1.3732   9.7144   4.0876   15.381   4.2989 -5.666990 5.932026 
1 1 1  -17    4   36 o   21.423   2.2437   4.7648   0.6797   4.8138   1.3548   4.7155   1.3640   21.540   3.1447   21.305   3.2010 0.2349854 4.487314 
1 1 1  -17    4   37 o   10.294   2.9524   0.6056   0.6703   0.7834   1.3609   0.4332   1.3210   10.695   4.2548   9.8932   4.0943 0.8017206 5.904774 
1 1 1  -17    4   38 o   33.747   2.0165   11.720   0.9464   10.783   1.6773   12.933   2.1719   32.322   2.5947   35.171   3.0876 -2.849560 4.033073 
1 1 1  -17    4   39 o   9.8621   3.0866  -0.3564   0.8732   0.4792   1.5084  -1.5053   2.0736   10.339   4.3327   9.3850   4.3972 0.9541264 6.173128 
1 1 1  -17    4   40 o   32.251   2.4082   11.220   1.0931   9.6522   2.0675   12.979   2.3194   29.824   3.4661   34.678   3.3441 -4.854279 4.816345 
1 1 1  -17    4   41 o   30.432   2.3137   9.9988   0.9885   10.211   2.1320   9.8150   1.8432   30.579   3.4860   30.285   3.0431 0.2939377 4.627419 
1 1 1  -17    4   42 o   24.288   3.0986   6.8994   1.0377   8.0640   2.1750   5.8368   1.9845   26.603   4.0878   21.972   4.6578 4.631025 6.197204 
1 1 1  -17    5    1 o  251.432   2.4881  632.626   8.8288  635.790   18.367  629.698   17.000  252.030   3.6439  250.835   3.3888 1.194290 4.976124 
1 1 1  -17    5    2 o  239.061   2.3484  572.116   7.9365  555.064   15.910  589.089   15.836  235.503   3.3779  242.620   3.2636 -7.117310 4.696890 
1 1 1  -17    5    3 o  132.054   1.6647  174.324   3.1047  178.615   6.4451  170.336   5.9904  133.619   2.4117  130.488   2.2954 3.130875 3.329440 
1 1 1  -17    5    4 o  209.445   2.2274  438.315   6.5829  456.554   13.842  421.776   12.552  213.589   3.2404  205.301   3.0570 8.287491 4.454860 
1 1 1  -17    5    5 o  286.890   2.7249  823.389   11.033  840.142   23.055  808.015   21.157  289.676   3.9795  284.104   3.7234 5.571014 5.449810 
1 1 1  -17    5    6 o  177.186   2.9812  314.179   10.565  314.179   10.565  ?   ?   177.186   2.9812  ?   ?       ?      ? 
1 1 1  -17    5    7 o  142.129   1.8298  202.226   3.6748  212.865   7.3789  191.671   7.3206  145.857   2.5295  138.402   2.6447 7.455109 3.659612 
1 1 1  -17    5    8 o  388.479   3.6095  1509.67   19.765  1585.48   42.022  1442.34   37.316  397.631   5.2840  379.327   4.9187 18.30441 7.219004 
1 1 1  -17    5    9 o   75.396   1.6237   56.198   1.6525   60.755   4.1073   53.130   2.7648   77.916   2.6357   72.876   1.8969 5.039993 3.247322 
1 1 1  -17    5   10 o  274.065   2.7175  752.492   10.524  746.892   21.501  757.862   20.613  273.054   3.9371  275.075   3.7468 -2.020630 5.435027 
1 1 1  -17    5   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    5   12 o  223.634   2.2060  500.349   6.9608  510.569   14.580  491.013   13.320  225.807   3.2283  221.460   3.0074 4.347290 4.412077 
1 1 1  -17    5   13 o  234.421   3.3659   0.0000   0.0000  ?   ?   550.388   15.781  ?   ?   234.421   3.3659      ?      ? 
1 1 1  -17    5   14 o  159.740   1.8534  252.921   4.1193  279.779   9.4556  232.188   7.2991  167.168   2.8282  152.313   2.3961 14.85493 3.706721 
1 1 1  -17    5   15 o  261.618   3.4974  685.701   18.300  685.701   18.300  ?   ?   261.618   3.4974  ?   ?       ?      ? 
1 1 1  -17    5   16 o  170.126   2.9451  289.781   10.021  289.781   10.021  ?   ?   170.126   2.9451  ?   ?       ?      ? 
1 1 1  -17    5   17 o   7.3625   3.7034  -7.1639   2.3992  -7.1639   2.3992  ?   ?    7.3625   3.7034  ?   ?       ?      ? 
1 1 1  -17    5   18 o   60.877   1.3337   36.965   1.1436   42.280   2.4269   32.228   2.1627   65.002   1.8668   56.751   1.9054 8.251137 2.667467 
1 1 1  -17    5   19 o  146.168   1.6941  213.320   3.4804  205.283   6.4696  222.677   7.5325  143.206   2.2589  149.131   2.5255 -5.925064 3.388283 
1 1 1  -17    5   20 o   56.991   1.3743   32.501   1.1072   33.961   2.2487   31.086   2.1811   58.252   1.9302   55.731   1.9568 2.521194 2.748585 
1 1 1  -17    5   21 o   62.018   1.4059   39.102   1.1015   40.768   1.7572   36.302   2.9522   63.834   1.3764   60.202   2.4519 3.631596 2.811788 
1 1 1  -17    5   22 o   61.239   1.8619   37.117   1.5201   35.276   2.5006   39.973   3.8769   59.351   2.1066   63.127   3.0707 -3.776791 3.723831 
1 1 1  -17    5   23 o   33.457   1.8571   11.285   0.8483   11.609   1.4868   10.853   1.9753   34.036   2.1842   32.878   3.0040 1.157604 3.714113 
1 1 1  -17    5   24 o   58.270   1.4593   35.369   1.1377   44.737   2.1443   24.779   2.4238   66.841   1.6040   49.700   2.4384 17.14052 2.918698 
1 1 1  -17    5   25 o   15.571   2.5215   2.4256   0.5918   4.1841   1.3025   0.9615   1.0844   20.384   3.1949   10.758   3.9018 9.626030 5.042950 
1 1 1  -17    5   26 o  153.986   1.8183  238.361   3.9571  251.182   7.9964  225.801   7.8336  158.098   2.5289  149.873   2.6134 8.225189 3.636681 
1 1 1  -17    5   27 o  128.996   1.4326  167.067   2.6119  159.658   5.1978  174.551   5.2500  126.112   2.0608  131.880   1.9905 -5.767868 2.865112 
1 1 1  -17    5   28 o   58.256   1.8430   34.062   2.1473   34.062   2.1473  ?   ?    58.256   1.8430  ?   ?       ?      ? 
1 1 1  -17    5   29 o   25.188   1.9730   6.2770   0.6904   7.9073   1.6128   5.0565   1.2073   27.985   2.8816   22.392   2.6958 5.592829 3.945977 
1 1 1  -17    5   30 o   51.501   1.2345   26.609   0.8982   27.866   1.8616   25.436   1.7357   52.672   1.7672   50.329   1.7243 2.343628 2.469062 
1 1 1  -17    5   31 o   35.176   1.8216   12.525   0.9018   12.783   1.7203   12.242   1.8954   35.579   2.4176   34.773   2.7254 0.8061752 3.643173 
1 1 1  -17    5   32 f   51.619   1.3682   26.800   0.9841   34.290   2.1197   20.309   1.8371   58.362   1.8160   44.875   2.0469 13.48728 2.736305 
1 1 1  -17    5   33 o   84.161   1.4222   71.105   1.6720   66.936   3.0167   76.290   3.7509   81.473   1.8514   86.849   2.1594 -5.376541 2.844406 
1 1 1  -17    5   34 o   49.338   1.4624   24.827   1.0050   26.898   1.8893   22.472   2.1473   51.619   1.8300   47.058   2.2816 4.561020 2.924826 
1 1 1  -17    5   35 o   17.083   2.7856   3.2207   0.7000   4.5343   1.3179   1.7326   1.4930   20.955   3.1446   13.211   4.5988 7.743769 5.571169 
1 1 1  -17    5   36 o   19.276   2.9735   4.0751   0.7887   3.0935   1.4653   5.2193   1.7080   16.682   4.3482   21.870   4.0571 -5.187630 5.947008 
1 1 1  -17    5   37 o   21.950   2.4948   5.1162   0.7507   6.3037   1.6343   4.1073   1.3885   24.500   3.3354   19.400   3.7111 5.099270 4.989698 
1 1 1  -17    5   38 o   31.490   1.7752   10.241   0.7879   11.032   1.5606   9.4341   1.5913   32.768   2.3812   30.213   2.6335 2.554949 3.550416 
1 1 1  -17    5   39 o   20.389   2.6406   4.4788   0.7364   3.4836   1.2964   5.7876   1.7050   17.638   3.7841   23.140   3.6839 -5.502184 5.281169 
1 1 1  -17    5   40 o   56.507   1.4584   33.009   1.1576   34.833   2.2211   31.024   2.4177   58.265   1.9060   54.750   2.2079 3.515430 2.916808 
1 1 1  -17    5   41 o   21.565   2.8971   5.4198   0.8461   4.2301   1.7910   6.4850   1.6036   18.653   4.7792   24.476   3.2758 -5.822657 5.794120 
1 1 1  -17    5   42 o   9.5560   3.0009  -0.0061   0.7767   0.0522   1.9108  -0.0461   1.3087   10.385   4.6056   8.7273   3.8485 1.657356 6.001869 
1 1 1  -17    6    1 o  246.261   2.4249  606.937   8.4387  608.707   17.283  605.248   16.490  246.607   3.5042  245.915   3.3529 0.6921692 4.849855 
1 1 1  -17    6    2 o  277.618   2.7745  771.668   10.888  736.515   21.568  807.502   21.986  271.228   3.9761  284.008   3.8707 -12.77905 5.549024 
1 1 1  -17    6    3 o  204.413   2.2321  418.212   6.4447  387.652   12.675  449.823   13.111  196.812   3.2201  212.014   3.0921 -15.20204 4.464297 
1 1 1  -17    6    4 o  301.527   2.7702  910.460   11.807  871.175   23.473  950.218   23.756  294.976   3.9788  308.078   3.8555 -13.10272 5.540370 
1 1 1  -17    6    5 o  108.508   1.5289  115.542   2.3008   97.708   3.9967  139.736   5.4221   98.831   2.0220  118.185   2.2939 -19.35377 3.057835 
1 1 1  -17    6    6 o  221.334   2.2892  490.480   7.1608  498.158   14.116  482.574   14.534  223.097   3.1636  219.571   3.3096 3.526428 4.578377 
1 1 1  -17    6    7 o   94.624   1.4436   89.080   1.9206   98.061   4.1871   81.469   3.5482   99.005   2.1146   90.244   1.9659 8.761024 2.887253 
1 1 1  -17    6    8 o  213.260   2.2527  455.008   6.7737  449.409   12.918  461.181   14.242  211.891   3.0482  214.629   3.3178 -2.738205 4.505458 
1 1 1  -17    6    9 o  329.272   3.8413  1054.35   16.237  1223.03   45.423  960.500   25.270  348.907   6.5093  309.636   4.0806 39.27112 7.682583 
1 1 1  -17    6   10 o  103.297   1.8394  110.368   2.4815   90.483   5.9904  124.431   4.2363   95.068   3.1506  111.526   1.8992 -16.45751 3.678760 
1 1 1  -17    6   11 o  149.132   1.7146  220.448   3.5818  194.983   6.4758  251.965   8.0148  139.590   2.3196  158.673   2.5256 -19.08202 3.429136 
1 1 1  -17    6   12 o  214.361   2.2250  459.827   6.7405  434.697   13.157  486.223   13.821  208.358   3.1574  220.363   3.1359 -12.00505 4.450084 
1 1 1  -17    6   13 o  178.135   1.9544  316.878   4.9127  344.823   10.346  291.612   9.3542  185.593   2.7874  170.677   2.7403 14.91614 3.908846 
1 1 1  -17    6   14 o  119.813   1.5603  143.469   2.6407  152.890   5.4804  134.707   5.0964  123.604   2.2169  116.022   2.1963 7.581848 3.120693 
1 1 1  -17    6   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    6   16 o   75.083   2.0262   56.289   2.0422   57.256   5.0442   55.631   3.4314   75.608   3.3358   74.558   2.3012 1.050072 4.052489 
1 1 1  -17    6   17 o  140.397   1.7258  194.928   3.3611  218.619   7.8244  177.088   5.8921  147.773   2.6474  133.021   2.2147 14.75177 3.451646 
1 1 1  -17    6   18 o  114.048   1.4970  130.134   2.4133  127.878   4.7186  132.495   4.9398  113.038   2.0872  115.058   2.1467 -2.019913 2.994064 
1 1 1  -17    6   19 o   97.823   1.4611   95.758   2.0209   97.094   4.1073   94.464   3.9782   98.494   2.0850   97.152   2.0474 1.341431 2.922211 
1 1 1  -17    6   20 o  114.100   1.5970  130.185   2.5729  135.183   5.3699  125.586   4.9398  116.197   2.3107  112.003   2.2052 4.194298 3.194074 
1 1 1  -17    6   21 o   77.863   1.4477   61.282   1.4699   63.292   2.4146   58.153   3.7571   79.531   1.5180   76.194   2.4654 3.337074 2.895307 
1 1 1  -17    6   22 o   42.991   2.1971   19.384   1.2484   24.063   2.2825   13.735   2.7556   49.009   2.3287   36.973   3.7264 12.03543 4.394199 
1 1 1  -17    6   23 o   48.789   1.4472   24.108   0.9247   25.037   1.5299   22.690   2.3378   50.010   1.5296   47.567   2.4573 2.442268 2.894489 
1 1 1  -17    6   24 o   86.129   1.4665   74.077   1.6790   72.991   2.7802   75.734   4.2394   85.373   1.6282   86.885   2.4396 -1.511887 2.933083 
1 1 1  -17    6   25 o   31.503   1.5288   9.8216   0.6726   7.9841   1.2042   12.147   1.5237   28.212   2.1343   34.794   2.1896 -6.582586 3.057700 
1 1 1  -17    6   26 o   19.589   2.2679   3.8735   0.6044   2.8938   1.0813   5.1149   1.3701   16.643   3.3663   22.534   3.0401 -5.890423 4.535855 
1 1 1  -17    6   27 o  102.027   1.4177  104.451   2.0410  103.652   3.9229  105.317   4.2547  101.634   1.9299  102.419   2.0771 -0.7851105 2.835314 
1 1 1  -17    6   28 o   99.799   1.4547  100.075   2.0528   98.989   4.1349  101.146   4.0765   99.255   2.0830  100.342   2.0313 -1.087082 2.909467 
1 1 1  -17    6   29 o   35.848   1.6796   13.195   0.8274   16.229   1.6159   10.012   1.6957   40.189   2.0103   31.506   2.6911 8.683372 3.359113 
1 1 1  -17    6   30 o   27.777   1.6924   7.7465   0.6607   7.2806   1.2227   8.2944   1.4377   26.883   2.2740   28.671   2.5072 -1.787971 3.384831 
1 1 1  -17    6   31 o   8.4167   2.7158  -0.8968   0.6852  -0.2458   1.6527  -1.3578   1.1704   10.020   4.3737   6.8130   3.2206 3.207387 5.431509 
1 1 1  -17    6   32 o   26.314   2.0524   7.0328   0.7558   8.6815   1.6128   5.5787   1.4223   29.233   2.7585   23.395   3.0398 5.838266 4.104829 
1 1 1  -17    6   33 o   56.363   1.3398   31.965   1.0451   32.803   2.3931   31.316   1.8555   56.959   2.1007   55.767   1.6636 1.191673 2.679667 
1 1 1  -17    6   34 o   29.638   2.1149   8.9810   0.8764   8.6815   1.5974   9.3450   1.9415   29.152   2.7398   30.124   3.2225 -0.9721565 4.229774 
1 1 1  -17    6   35 o   27.855   2.2544   8.0042   0.8739   10.316   1.8862   6.0088   1.6282   31.652   2.9796   24.057   3.3839 7.595142 4.508758 
1 1 1  -17    6   36 o   15.831   3.1693   2.7237   0.8324   4.1472   1.4899   0.9216   1.8862   19.468   3.9641   12.194   4.9461 7.274608 6.338661 
1 1 1  -17    6   37 o   11.805   3.1598   1.0842   0.7564   0.2519   1.4961   1.9354   1.5299   10.045   4.2670   13.566   4.6617 -3.520156 6.319689 
1 1 1  -17    6   38 o   33.083   1.6936   11.241   0.7915   11.836   1.6435   10.687   1.5268   33.917   2.4229   32.249   2.3671 1.667507 3.387274 
1 1 1  -17    6   39 o   16.621   3.2148   3.2039   0.7840   3.8308   1.6220   2.6173   1.5176   18.175   4.4840   15.067   4.6080 3.108338 6.429590 
1 1 1  -17    6   40 o   45.797   1.7610   22.138   1.0873   23.372   1.8924   20.472   2.5559   47.671   1.9848   43.923   2.9095 3.747890 3.522035 
1 1 1  -17    6   41 o   29.167   2.4856   9.1822   1.0096   7.7476   1.7787   11.065   2.3347   26.705   3.3302   31.629   3.6907 -4.924191 4.971108 
1 1 1  -17    6   42 o   45.231   1.7908   21.578   1.1446   22.905   2.3378   20.306   2.2426   46.616   2.5075   43.847   2.5573 2.769295 3.581518 
1 1 1  -17    7    1 o  151.559   1.7444  229.478   3.7308  221.132   7.1209  238.663   7.8367  148.671   2.3948  154.448   2.5370 -5.776794 3.488789 
1 1 1  -17    7    2 o  179.582   1.9483  322.239   4.9335  332.750   10.420  312.788   9.3696  182.355   2.8571  176.809   2.6496 5.546371 3.896630 
1 1 1  -17    7    3 o  467.074   4.1629  2187.52   27.479  2181.24   53.772  2194.08   56.199  466.415   5.7644  467.733   6.0076 -1.317566 8.325856 
1 1 1  -17    7    4 o   80.754   1.2839   65.242   1.4640   64.868   3.0198   65.593   2.8416   80.529   1.8750   80.979   1.7545 -0.4502335 2.567841 
1 1 1  -17    7    5 o  101.669   1.4474  103.378   2.0715  103.886   4.3930  102.924   3.9199  101.904   2.1554  101.435   1.9322 0.4686508 2.894713 
1 1 1  -17    7    6 o  184.504   2.0123  339.537   5.2336  368.031   11.161  314.376   9.8550  191.766   2.9099  177.243   2.7801 14.52313 4.024505 
1 1 1  -17    7    7 o  138.200   1.8814  190.855   3.6725  179.650   7.0717  202.961   7.6401  133.987   2.6390  142.413   2.6824 -8.425949 3.762877 
1 1 1  -17    7    8 o  320.625   3.7947  1021.93   16.349  1081.68   40.784  981.949   27.289  328.209   6.2131  313.041   4.3586 15.16724 7.589474 
1 1 1  -17    7    9 o   64.769   1.5812   41.078   1.1573   44.357   3.8277   39.656   1.6589   66.570   2.8750   62.967   1.3173 3.602596 3.162365 
1 1 1  -17    7   10 o  115.887   1.8388  133.841   2.6094  136.249   7.5725  132.575   3.9813  116.654   3.2457  115.121   1.7292 1.532593 3.677595 
1 1 1  -17    7   11 o  203.950   2.1281  416.720   6.1262  407.574   12.601  425.373   11.922  201.762   3.1228  206.138   2.8919 -4.376389 4.256158 
1 1 1  -17    7   12 o   82.941   1.6982   0.0000   0.0000  ?   ?    68.819   2.8170  ?   ?    82.941   1.6982      ?      ? 
1 1 1  -17    7   13 o  349.211   3.1722  1222.84   15.661  1232.73   31.887  1213.29   30.775  350.585   4.5477  347.836   4.4238 2.749054 6.344443 
1 1 1  -17    7   14 o  207.789   2.0544  432.210   6.0349  449.673   12.266  415.297   11.879  211.921   2.8941  203.658   2.9165 8.263275 4.108767 
1 1 1  -17    7   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    7   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    7   17 o  235.881   2.4145  557.884   8.0450  574.027   15.836  541.215   16.352  239.366   3.3079  232.396   3.5182 6.970169 4.829086 
1 1 1  -17    7   18 o  214.150   3.1868   0.0000   0.0000  ?   ?   459.476   13.649  ?   ?   214.150   3.1868      ?      ? 
1 1 1  -17    7   19 o  112.779   2.2132   0.0000   0.0000  ?   ?   127.316   4.9920  ?   ?   112.779   2.2132      ?      ? 
1 1 1  -17    7   20 o   86.502   1.5058   74.283   1.8009   79.983   4.1963   69.999   3.1549   89.374   2.3476   83.630   1.8863 5.744522 3.011536 
1 1 1  -17    7   21 o   40.844   1.6062   16.629   0.9239   14.991   1.7265   18.515   1.9876   38.691   2.2311   42.996   2.3113 -4.305031 3.212478 
1 1 1  -17    7   22 o   82.922   2.5581   0.0000   0.0000  ?   ?    68.923   4.2424  ?   ?    82.922   2.5581      ?      ? 
1 1 1  -17    7   23 o   49.636   1.3810   25.294   0.9213   36.074   1.9292   15.440   1.7633   60.025   1.6070   39.246   2.2465 20.77870 2.762098 
1 1 1  -17    7   24 o   68.740   1.4058   48.383   1.2917   53.268   2.2487   41.788   3.0351   72.937   1.5415   64.544   2.3512 8.392799 2.811515 
1 1 1  -17    7   25 o   20.100   2.8980   4.4725   0.7615   5.6555   1.2872   2.7587   1.8647   23.720   2.7133   16.480   5.1218 7.239691 5.796074 
1 1 1  -17    7   26 o   72.118   1.3129   51.926   1.3308   61.296   2.8570   43.754   2.4914   78.185   1.8271   66.051   1.8860 12.13369 2.625820 
1 1 1  -17    7   27 o  103.619   1.5127  107.785   2.2117  106.574   4.2424  109.105   4.6203  103.027   2.0589  104.211   2.2168 -1.183121 3.025425 
1 1 1  -17    7   28 o  108.870   1.5423  118.881   2.3624  123.921   5.0780  114.496   4.4175  110.993   2.2875  106.746   2.0692 4.247406 3.084527 
1 1 1  -17    7   29 o   31.014   1.7954   9.6625   0.7847   10.408   1.6773   9.0071   1.4746   32.128   2.6104   29.901   2.4657 2.226892 3.590801 
1 1 1  -17    7   30 o   32.142   1.8896   10.505   0.8477   9.6246   1.8063   11.283   1.5974   30.832   2.9293   33.453   2.3876 -2.620701 3.779110 
1 1 1  -17    7   31 o   19.359   2.4399   4.2371   0.6240   1.7111   1.2780   6.6478   1.2196   13.063   4.2619   25.655   2.3769 -12.59248 4.879851 
1 1 1  -17    7   32 o   50.430   1.4160   25.582   1.0004   26.524   2.1965   24.794   1.8371   51.249   2.1430   49.611   1.8514 1.637562 2.831982 
1 1 1  -17    7   33 o  113.409   1.6084  130.296   2.5782  132.839   5.2838  127.872   5.0350  114.467   2.3080  112.350   2.2408 2.116554 3.216826 
1 1 1  -17    7   34 o   39.914   1.6700   16.545   0.9116   13.031   1.9354   19.673   1.7234   35.719   2.7091   44.110   1.9535 -8.390667 3.340017 
1 1 1  -17    7   35 o   44.354   1.5447   19.991   0.9683   18.893   1.9108   21.120   1.9630   43.109   2.2162   45.600   2.1524 -2.491371 3.089435 
1 1 1  -17    7   36 o   53.155   1.3388   28.499   1.0011   24.856   1.8616   32.738   2.1658   49.505   1.8802   56.805   1.9063 -7.299255 2.677565 
1 1 1  -17    7   37 o   50.824   1.6010   26.392   1.1450   30.671   2.4177   22.542   2.1750   54.758   2.2076   46.890   2.3192 7.867950 3.201910 
1 1 1  -17    7   38 o   12.998   3.6268   1.3686   0.9837   0.8940   1.8401   1.9139   2.1135   11.891   4.8642   14.104   5.3809 -2.213499 7.253583 
1 1 1  -17    7   39 o   15.499   3.3243   2.2401   0.9917   5.2593   2.0306  -0.6420   1.9384   21.109   4.8999   9.8898   4.4940 11.21919 6.648677 
1 1 1  -17    7   40 o   29.589   2.3895   9.6015   0.9657   8.2821   2.1258   10.700   1.7695   27.336   3.8883   31.842   2.7785 -4.505491 4.779009 
1 1 1  -17    7   41 f   9.4481   2.9473  -0.1232   0.7616   0.6728   1.7295  -0.7496   1.3609   10.946   4.6157   7.9498   3.6663 2.996515 5.894568 
1 1 1  -17    7   42 o   10.900   3.1504   0.8938   0.7747   1.2749   1.5759   0.5253   1.5237   11.626   4.5933   10.173   4.3131 1.452924 6.300851 
1 1 1  -17    8    1 o  197.389   2.1589  386.652   5.9666  349.953   10.786  432.089   13.354  187.003   2.8839  207.775   3.2136 -20.77176 4.317823 
1 1 1  -17    8    2 o  394.404   3.7246  1559.26   20.774  1561.69   41.300  1556.81   41.798  394.719   5.2316  394.090   5.3031 0.6292419 7.449272 
1 1 1  -17    8    3 o  158.955   1.8109  252.809   4.0696  253.016   8.2575  252.607   8.0241  159.018   2.5964  158.892   2.5250 0.1259155 3.621736 
1 1 1  -17    8    4 o  177.179   2.0284  314.156   5.0826  315.301   10.184  313.015   10.147  177.502   2.8686  176.857   2.8686 0.6445160 4.056857 
1 1 1  -17    8    5 o  119.863   1.5617  144.296   2.6294  153.793   5.0596  134.019   5.4743  123.989   2.0403  115.736   2.3650 8.253098 3.123483 
1 1 1  -17    8    6 o  145.867   1.7891  213.437   3.6778  231.985   7.3083  194.648   7.4035  152.267   2.3998  139.467   2.6542 12.79953 3.578273 
1 1 1  -17    8    7 o  165.084   1.7971  273.346   4.1757  285.594   8.0456  260.131   8.6815  168.945   2.3811  161.224   2.6924 7.720917 3.594243 
1 1 1  -17    8    8 o   23.226   2.4858   4.5642   0.6175   7.6769   2.4699   3.5267   0.8233   27.677   4.4620   18.774   2.1926 8.902359 4.971637 
1 1 1  -17    8    9 o  375.341   3.9111  1428.29   18.533  1360.29   50.135  1468.17   29.402  367.839   6.8148  382.842   3.8400 -15.00250 7.822204 
1 1 1  -17    8   10 o  229.648   2.5529  534.673   7.7433  497.464   19.182  559.862   12.985  222.789   4.3049  236.506   2.7452 -13.71704 5.105705 
1 1 1  -17    8   11 o  212.218   2.2554  443.526   6.5933  508.499   15.778  396.884   11.326  225.321   3.5012  199.115   2.8442 26.20546 4.510841 
1 1 1  -17    8   12 o  110.045   1.4070  119.365   2.1417  136.375   5.0534  106.853   3.7171  116.742   2.1644  103.347   1.7984 13.39529 2.813996 
1 1 1  -17    8   13 o   47.187   1.4271   21.199   0.8846   36.913   2.2917   11.320   1.4408   60.740   1.8865   33.634   2.1418 27.10597 2.854146 
1 1 1  -17    8   14 o  169.093   2.5907   0.0000   0.0000  ?   ?   286.215   8.7613  ?   ?   169.093   2.5907      ?      ? 
1 1 1  -17    8   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    8   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    8   17 o  196.940   2.1354  385.487   5.9052  439.790   13.010  340.353   10.813  209.534   3.1045  184.347   2.9329 25.18697 4.270811 
1 1 1  -17    8   18 o   84.800   1.3667   69.886   1.5931   89.552   3.8984   56.294   2.6941   94.594   2.0606   75.007   1.7959 19.58703 2.733389 
1 1 1  -17    8   19 o   62.342   1.2879   38.812   1.1334   36.081   2.1658   41.810   2.3777   60.047   1.8034   64.638   1.8393 -4.590988 2.575879 
1 1 1  -17    8   20 o  131.934   1.6970  172.261   3.1280  199.446   7.1055  150.881   5.5880  141.114   2.5177  122.754   2.2761 18.35952 3.393983 
1 1 1  -17    8   21 o   45.814   1.5119   20.401   0.9074   18.392   1.4408   23.820   2.4515   42.868   1.6805   48.760   2.5138 -5.892426 3.023741 
1 1 1  -17    8   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    8   23 o   9.6584   2.8669   0.0662   0.6664   0.5192   1.1612  -0.5437   1.5636   9.9017   3.9331   9.4151   4.1721 0.4865170 5.733737 
1 1 1  -17    8   24 o   27.530   2.0378   8.1330   0.7015   9.8458   1.1889   5.6678   1.7111   31.345   1.8964   23.716   3.6075 7.628464 4.075565 
1 1 1  -17    8   25 o   51.836   1.3979   26.211   0.9715   23.212   1.5852   30.960   2.5098   48.132   1.6467   55.540   2.2595 -7.407619 2.795855 
1 1 1  -17    8   26 o  104.256   1.8740  109.016   3.9076  109.016   3.9076  ?   ?   104.256   1.8740  ?   ?       ?      ? 
1 1 1  -17    8   27 o   91.762   1.4048   84.475   1.8216   86.858   3.7540   82.228   3.5389   93.013   2.0180   90.511   1.9550 2.501717 2.809664 
1 1 1  -17    8   28 o   78.288   1.3766   61.543   1.5222   56.896   2.9798   66.395   3.1119   75.262   1.9796   81.314   1.9135 -6.051826 2.753288 
1 1 1  -17    8   29 o   65.549   1.3375   43.164   1.2373   47.447   2.5344   39.079   2.4177   68.734   1.8436   62.365   1.9383 6.369095 2.675082 
1 1 1  -17    8   30 o   11.133   3.1143   0.2475   0.8086  -1.2319   1.6312   1.7019   1.6036   8.7082   4.0152   13.557   4.7616 -4.848878 6.228574 
1 1 1  -17    8   31 o   26.904   2.3402   7.8046   0.8065   10.205   1.5329   5.1395   1.7019   31.777   2.4120   22.030   4.0111 9.747486 4.680411 
1 1 1  -17    8   32 o   33.151   1.6535   11.108   0.7724   10.820   1.4623   11.431   1.6374   32.712   2.2350   33.589   2.4374 -0.8766403 3.306989 
1 1 1  -17    8   33 o   23.593   2.5388   5.7725   0.8022   8.2514   1.8248   3.8277   1.4316   28.333   3.2203   18.854   3.9259 9.478535 5.077686 
1 1 1  -17    8   34 o   48.884   1.5730   24.058   1.0796   21.169   1.9753   27.540   2.3808   45.693   2.1615   52.075   2.2859 -6.382172 3.146028 
1 1 1  -17    8   35 o   35.029   1.8609   12.563   0.9204   11.535   1.8033   13.634   1.8801   33.549   2.6875   36.509   2.5748 -2.960136 3.721847 
1 1 1  -17    8   36 o   51.113   1.4027   26.241   1.0014   30.247   2.2764   23.095   1.7879   54.511   2.0880   47.714   1.8735 6.796284 2.805328 
1 1 1  -17    8   37 o   33.316   1.7766   11.344   0.8231   10.577   1.4623   12.331   1.8831   32.126   2.2758   34.506   2.7287 -2.379608 3.553205 
1 1 1  -17    8   38 o   12.598   3.1258   1.4516   0.7529   2.5375   1.4469   0.2734   1.5698   14.977   4.4834   10.219   4.3567 4.757535 6.251565 
1 1 1  -17    8   39 o   28.654   2.0353   8.6767   0.8108   9.2068   1.5053   8.0578   1.7572   29.766   2.5285   27.541   3.1901 2.224352 4.070644 
1 1 1  -17    8   40 o   44.455   1.6998   20.612   1.0628   19.569   2.2118   21.578   2.0459   43.256   2.5567   45.655   2.2407 -2.399025 3.399618 
1 1 1  -17    8   41 o   33.413   2.3050   12.139   1.0816   12.955   2.0920   11.265   2.2395   34.772   3.0082   32.055   3.4932 2.717037 4.610026 
1 1 1  -17    8   42 o   27.940   4.0127   10.159   1.4553   10.239   2.4084   10.036   3.6772   29.888   4.0291   25.992   6.9407 3.896042 8.025412 
1 1 1  -17    9    1 o  129.699   1.5689  168.203   2.8723  165.707   5.5235  170.908   5.9843  128.699   2.1459  130.699   2.2893 -2.000168 3.137797 
1 1 1  -17    9    2 o  148.463   1.7295  220.544   3.6287  220.935   7.1086  220.136   7.4127  148.599   2.3919  148.327   2.4988 0.2724762 3.459046 
1 1 1  -17    9    3 o  211.747   2.3108  448.782   6.8975  447.996   13.176  449.645   14.475  211.562   3.1139  211.931   3.4151 -0.3694153 4.621621 
1 1 1  -17    9    4 o  111.235   1.4307  123.662   2.2487  117.565   4.3592  130.158   4.6449  108.406   2.0106  114.063   2.0361 -5.657326 2.861474 
1 1 1  -17    9    5 o  171.560   1.8411  292.627   4.4308  269.006   8.0916  321.217   9.7935  163.963   2.4675  179.157   2.7332 -15.19418 3.682272 
1 1 1  -17    9    6 o  216.158   2.2811  467.642   6.9716  480.494   14.171  455.196   13.723  219.080   3.2342  213.236   3.2177 5.844040 4.562220 
1 1 1  -17    9    7 o  223.448   2.2157  499.627   6.9877  505.301   14.555  494.389   13.440  224.659   3.2394  222.237   3.0238 2.422424 4.431361 
1 1 1  -17    9    8 o  129.089   2.0033  160.820   3.2523  188.839   9.4525  146.123   4.9582  137.326   3.4416  120.852   2.0514 16.47380 4.006610 
1 1 1  -17    9    9 o   89.151   1.5586   77.885   1.6971   84.879   5.0504   74.345   2.5559   92.089   2.7421   86.213   1.4823 5.876343 3.117126 
1 1 1  -17    9   10 o  270.436   3.1536  725.781   10.075  755.008   31.000  711.708   14.927  274.225   5.6522  266.648   2.7990 7.577545 6.307274 
1 1 1  -17    9   11 o  138.608   2.3338  192.261   6.4696  192.261   6.4696  ?   ?   138.608   2.3338  ?   ?       ?      ? 
1 1 1  -17    9   12 o  256.986   2.4797  658.705   8.9570  706.974   19.495  617.677   16.570  265.637   3.6695  248.336   3.3363 17.30127 4.959410 
1 1 1  -17    9   13 o  332.121   3.0013  1106.42   14.089  1148.91   28.183  1063.94   28.173  338.517   4.1626  325.726   4.3247 12.79147 6.002547 
1 1 1  -17    9   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    9   15 o  228.122   2.4786  513.804   7.8707  600.087   18.202  448.069   13.867  244.729   3.7187  211.516   3.2780 33.21207 4.957237 
1 1 1  -17    9   16 o  159.667   1.8211  252.078   4.0631  294.703   9.2283  218.548   7.2591  171.570   2.6894  147.763   2.4563 23.80760 3.642292 
1 1 1  -17    9   17 o  161.926   1.9129  261.175   4.3514  283.813   9.5201  242.116   8.0148  168.345   2.8276  155.507   2.5770 12.83798 3.825713 
1 1 1  -17    9   18 o   58.067   1.2796   33.773   1.0479   32.907   2.1688   34.581   2.0275   57.345   1.8910   58.789   1.7244 -1.444130 2.559217 
1 1 1  -17    9   19 o   83.139   1.4783   67.779   1.7021   82.508   4.0366   57.041   2.9430   90.785   2.2232   75.494   1.9491 15.29066 2.956631 
1 1 1  -17    9   20 o  111.346   1.5650  123.074   2.4433  139.724   5.4344  109.474   4.4390  118.123   2.3003  104.568   2.1226 13.55495 3.129956 
1 1 1  -17    9   21 o  136.803   1.8573  192.607   3.3932  217.614   5.9720  159.701   7.8582  147.424   2.0254  126.183   3.1138 21.24051 3.714581 
1 1 1  -17    9   22 o  111.902   1.7106  128.586   2.5252  141.217   4.3131  110.745   6.0918  118.753   1.8160  105.051   2.8994 13.70178 3.421198 
1 1 1  -17    9   23 o   90.004   1.4933   83.174   1.7939   92.664   3.1334   70.465   4.1963   96.197   1.6287   83.810   2.5035 12.38696 2.986631 
1 1 1  -17    9   24 o   41.636   1.5192   17.572   0.8706   23.366   1.8248   12.285   1.6650   48.284   1.8896   34.988   2.3794 13.29620 3.038498 
1 1 1  -17    9   25 f   61.292   1.5594   37.303   1.2509   35.970   2.0183   39.475   3.2901   59.913   1.6844   62.672   2.6249 -2.758751 3.118823 
1 1 1  -17    9   26 o   28.477   1.7840   8.1644   0.6894   8.2145   1.1858   8.0947   1.6466   28.608   2.0725   28.347   2.9043 0.2602348 3.567964 
1 1 1  -17    9   27 o   99.409   1.4154   98.395   1.9740  112.220   4.3745   87.027   3.5973  105.706   2.0692   93.113   1.9317 12.59295 2.830726 
1 1 1  -17    9   28 o   70.396   1.2878   49.815   1.2688   48.882   2.7494   50.614   2.3562   69.761   1.9706   71.032   1.6586 -1.271317 2.575685 
1 1 1  -17    9   29 o   33.449   1.7122   11.487   0.7626   10.162   1.8217   12.442   1.3117   31.706   2.8728   35.192   1.8637 -3.486038 3.424356 
1 1 1  -17    9   30 o   50.652   1.3107   25.798   0.9333   30.182   1.9415   21.741   1.7971   54.808   1.7712   46.495   1.9326 8.313026 2.621446 
1 1 1  -17    9   31 o   35.950   1.4154   13.105   0.7119   15.434   1.4346   10.810   1.4131   39.163   1.8316   32.737   2.1583 6.426277 2.830724 
1 1 1  -17    9   32 o   17.029   3.2110   3.1367   0.7817   3.0720   1.7541   3.1887   1.4100   16.866   4.9064   17.192   4.1435 -0.3256378 6.421986 
1 1 1  -17    9   33 o   68.382   1.2863   47.161   1.2425   50.685   2.5528   43.819   2.4207   70.876   1.8009   65.889   1.8370 4.986992 2.572507 
1 1 1  -17    9   34 o   13.958   2.9814   1.8884   0.7257   0.3564   1.4653   3.3915   1.4377   10.287   4.2882   17.628   4.1433 -7.340498 5.962819 
1 1 1  -17    9   35 o   53.672   1.3769   29.147   1.0437   31.362   2.1719   27.098   2.0091   55.631   1.9521   51.714   1.9425 3.916492 2.753877 
1 1 1  -17    9   36 o   21.456   2.8919   5.1147   0.8204   5.7016   1.4377   4.3346   1.9108   23.418   3.0696   19.494   4.9021 3.924088 5.783815 
1 1 1  -17    9   37 o   55.173   1.4731   31.147   1.1453   33.018   2.2426   29.193   2.3409   56.931   1.9695   53.416   2.1912 3.515247 2.946237 
1 1 1  -17    9   38 o   23.713   2.5527   6.1348   0.8214   5.3023   1.7050   6.9089   1.5852   21.798   4.0621   25.627   3.0928 -3.828283 5.105465 
1 1 1  -17    9   39 o   17.940   3.5572   3.8424   0.9313   3.7540   1.6927   3.9506   2.0705   17.861   4.6815   18.019   5.3570 -0.1572666 7.114371 
1 1 1  -17    9   40 o   15.145   3.6868   2.6682   0.9713   3.0843   1.7080   2.1197   2.2518   16.052   4.8845   14.238   5.5237 1.814516 7.373608 
1 1 1  -17    9   41 o   21.972   2.9597   5.5494   0.8945   3.9782   1.6589   7.3882   1.9415   18.173   4.5662   25.771   3.7668 -7.598389 5.919347 
1 1 1  -17   10    1 o  165.742   1.8686  274.465   4.3674  265.178   8.2913  284.802   9.2283  162.789   2.5466  168.696   2.7352 -5.907349 3.737194 
1 1 1  -17   10    2 o   61.672   1.1919   37.447   1.0174   27.080   1.8033   50.869   2.3347   52.030   1.7329   71.313   1.6370 -19.28276 2.383813 
1 1 1  -17   10    3 o  236.774   2.3064  560.055   7.7074  596.954   16.211  526.611   14.693  244.188   3.3194  229.359   3.2031 14.82895 4.612828 
1 1 1  -17   10    4 o  173.992   1.9376  302.952   4.7674  299.572   9.4525  306.392   9.6184  173.014   2.7317  174.971   2.7486 -1.957413 3.875178 
1 1 1  -17   10    5 o   36.278   1.3899   13.147   0.7105   14.954   1.4868   11.492   1.3609   38.663   1.9228   33.893   2.0076 4.770329 2.779892 
1 1 1  -17   10    6 o  206.037   2.1400  424.051   6.2239  456.600   13.062  394.426   11.889  213.572   3.0580  198.503   2.9946 15.06844 4.280064 
1 1 1  -17   10    7 o  229.003   2.2916  523.308   7.3896  492.979   13.824  558.139   15.876  221.909   3.1148  236.098   3.3622 -14.18906 4.583249 
1 1 1  -17   10    8 o  253.732   3.2463  623.877   9.2901  703.051   31.190  590.291   13.231  264.611   5.8935  242.853   2.7241 21.75833 6.492657 
1 1 1  -17   10    9 o  228.606   2.6506  525.011   7.3756  518.716   21.384  528.325   11.259  227.444   4.7010  229.768   2.4500 -2.324493 5.301128 
1 1 1  -17   10   10 o  219.388   2.8602  476.527   8.3847  512.455   21.274  453.153   13.839  226.049   4.7055  212.727   3.2528 13.32135 5.720401 
1 1 1  -17   10   11 o  166.465   1.6739  277.320   3.9404  277.165   7.8182  277.478   7.9442  166.419   2.3490  166.511   2.3855 -0.9205627E-01 3.347849 
1 1 1  -17   10   12 o  286.171   2.7467  820.645   11.109  825.541   22.717  815.959   21.741  286.994   3.9578  285.348   3.8095 1.646423 5.493309 
1 1 1  -17   10   13 o  146.135   1.6558  208.910   3.3476  259.980   7.9810  172.013   5.7661  161.164   2.4761  131.106   2.1990 30.05833 3.311592 
1 1 1  -17   10   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   10   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   10   16 o  197.238   2.9484   0.0000   0.0000  ?   ?   389.600   11.631  ?   ?   197.238   2.9484      ?      ? 
1 1 1  -17   10   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   10   18 o  204.975   2.3059  417.934   6.6398  479.333   14.570  366.529   12.199  218.695   3.3312  191.256   3.1892 27.43924 4.611709 
1 1 1  -17   10   19 o  108.517   1.6204  110.236   2.3307  162.991   6.4113   80.105   3.6618  127.575   2.5127   89.458   2.0467 38.11655 3.240788 
1 1 1  -17   10   20 o  166.557   2.1824  271.131   4.9954  383.855   11.886  189.407   8.6170  195.674   3.0371  137.440   3.1348 58.23460 4.364729 
1 1 1  -17   10   21 o  101.935   1.8431  106.710   2.4926  118.075   4.3039   91.069   5.9228  108.592   1.9817   95.278   3.1082 13.31413 3.686174 
1 1 1  -17   10   22 o  162.863   2.2838  270.872   5.1249  310.456   9.6276  225.820   10.958  175.902   2.7367  149.823   3.6569 26.07851 4.567523 
1 1 1  -17   10   23 o   52.186   1.4652   28.462   1.0110   34.569   1.8248   20.874   2.2671   58.758   1.5528   45.614   2.4851 13.14415 2.930353 
1 1 1  -17   10   24 o  125.061   1.8549  160.492   3.1012  176.634   5.4006  138.722   7.2837  132.719   2.0346  117.402   3.1020 15.31738 3.709735 
1 1 1  -17   10   25 o   30.598   2.0106   9.1630   0.8390   7.8152   1.4008   11.176   2.0920   27.889   2.5114   33.307   3.1406 -5.417311 4.021242 
1 1 1  -17   10   26 o  125.158   1.8198  160.601   3.0531  175.420   5.3207  140.648   7.1639  132.207   2.0123  118.109   3.0327 14.09715 3.639601 
1 1 1  -17   10   27 o   27.719   2.1746   7.2579   0.7993   5.2593   1.2564   10.752   2.1965   22.843   2.7502   32.596   3.3692 -9.753962 4.349172 
1 1 1  -17   10   28 o   53.689   1.5028   28.737   1.1324   32.920   2.5037   25.283   2.0675   57.219   2.1878   50.160   2.0609 7.058994 3.005609 
1 1 1  -17   10   29 o   83.549   1.4253   70.154   1.6831   68.272   3.2809   72.137   3.4560   82.404   1.9907   84.693   2.0403 -2.288666 2.850595 
1 1 1  -17   10   30 o   41.500   1.4194   17.176   0.8258   14.294   1.5084   20.662   1.8248   37.689   2.0011   45.312   2.0136 -7.622597 2.838784 
1 1 1  -17   10   31 o   57.524   1.3042   33.235   1.0583   35.131   2.2364   31.531   2.0091   59.069   1.8931   55.980   1.7945 3.089199 2.608408 
1 1 1  -17   10   32 o   71.635   1.3491   51.802   1.3618   58.165   2.7832   45.705   2.6665   75.970   1.8318   67.299   1.9811 8.671104 2.698174 
1 1 1  -17   10   33 o   62.750   1.3666   40.067   1.1928   42.833   2.2180   36.849   2.5805   65.183   1.7014   60.317   2.1391 4.865479 2.733182 
1 1 1  -17   10   34 o   28.131   2.4277   8.2173   0.9638   7.7230   1.9446   8.7030   1.9108   27.251   3.5680   29.011   3.2933 -1.760017 4.855499 
1 1 1  -17   10   35 o   16.710   3.2222   3.0873   0.7916   3.8185   1.6404   2.4054   1.5299   18.539   4.4699   14.881   4.6421 3.658149 6.444320 
1 1 1  -17   10   36 o   47.082   1.4654   22.232   0.9561   25.703   2.2456   19.658   1.6650   50.163   2.2383   44.001   1.8920 6.161987 2.930876 
1 1 1  -17   10   37 o   20.280   3.2039   4.6324   0.8916   5.2562   1.9446   4.1042   1.6466   21.497   4.6543   19.063   4.4041 2.434010 6.407732 
1 1 1  -17   10   38 o   12.940   3.3580   0.6679   1.0263   3.3024   1.8586  -2.5805   2.2917   16.757   5.0945   9.1239   4.3761 7.632755 6.715919 
1 1 1  -17   10   39 o   16.222   3.5138   3.0907   0.8625   3.4591   2.0367   2.8201   1.4961   16.890   5.3700   15.553   4.5333 1.336250 7.027658 
1 1 1  -17   10   40 o   38.679   2.0782   15.839   1.1359   16.045   2.3316   15.643   2.2149   38.880   2.9985   38.477   2.8782 0.4030533 4.156351 
1 1 1  -17   10   41 o   61.538   1.4382   39.099   1.2490   39.604   2.6051   38.633   2.3992   61.849   2.1060   61.227   1.9593 0.6221085 2.876454 
1 1 1  -17   11    1 o  359.523   3.2726  1295.27   16.609  1286.69   32.041  1304.50   34.486  358.315   4.4711  360.731   4.7801 -2.415253 6.545167 
1 1 1  -17   11    2 o  279.359   2.7617  781.691   10.911  777.053   21.713  786.376   21.931  278.527   3.8978  280.191   3.9136 -1.664124 5.523485 
1 1 1  -17   11    3 o   26.854   1.7301   7.5282   0.6187   5.0842   1.3087   9.7198   1.1735   22.538   2.9033   31.171   1.8824 -8.632853 3.460128 
1 1 1  -17   11    4 o  129.868   1.5392  168.177   2.8028  161.452   5.1517  176.201   6.1471  127.035   2.0277  132.701   2.3161 -5.666374 3.078306 
1 1 1  -17   11    5 o  136.053   1.5749  182.599   2.9853  213.740   6.8782  158.718   5.2746  146.153   2.3531  125.952   2.0939 20.20095 3.149822 
1 1 1  -17   11    6 o  132.990   1.5510  175.874   2.9009  201.606   6.3007  153.919   5.3760  141.948   2.2194  124.031   2.1672 17.91711 3.101984 
1 1 1  -17   11    7 o   56.391   1.5436   30.666   1.1057   36.259   3.1672   27.666   1.6988   60.191   2.6310   52.591   1.6151 7.599960 3.087193 
1 1 1  -17   11    8 o  140.317   1.9777  186.426   3.4377  234.860   10.432  162.622   5.1272  153.143   3.4061  127.492   2.0108 25.65081 3.955379 
1 1 1  -17   11    9 o  267.024   3.0278  692.891   9.7801  784.471   29.851  648.265   14.546  279.572   5.3386  254.477   2.8580 25.09480 6.055510 
1 1 1  -17   11   10 o   32.189   2.2698   9.1695   0.9093   15.480   2.9030   6.2915   1.3240   39.308   3.6927   25.071   2.6406 14.23713 4.539656 
1 1 1  -17   11   11 f  215.063   2.1976  460.026   6.6283  506.747   14.675  421.539   12.088  224.940   3.2620  205.187   2.9457 19.75247 4.395166 
1 1 1  -17   11   12 o  120.449   1.4315  141.516   2.3651  172.609   5.7999  120.106   3.9936  131.333   2.2081  109.565   1.8225 21.76733 2.863061 
1 1 1  -17   11   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   11   14 o  142.540   1.9150  196.939   3.7435  256.859   9.2436  156.156   6.2915  160.174   2.8855  124.907   2.5185 35.26782 3.829977 
1 1 1  -17   11   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   11   16 o  178.931   2.7358   0.0000   0.0000  ?   ?   320.591   9.7905  ?   ?   178.931   2.7358      ?      ? 
1 1 1  -17   11   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   11   18 o   92.547   1.5093   84.620   1.9402   96.187   4.5066   75.875   3.4068   98.021   2.2988   87.072   1.9563 10.94952 3.018568 
1 1 1  -17   11   19 o  118.864   1.5906  140.443   2.6565  162.149   5.8153  122.189   4.8906  127.256   2.2849  110.473   2.2135 16.78373 3.181232 
1 1 1  -17   11   20 o   10.611   3.2140  -0.4485   0.9039  -1.6620   1.8125   0.7588   1.8033   8.9635   4.1708   12.258   4.8911 -3.294945 6.427942 
1 1 1  -17   11   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   11   22 o   20.315   2.6406   4.2887   0.6884   4.4882   1.1397   3.9844   1.7388   21.149   2.6945   19.481   4.5421 1.667967 5.281193 
1 1 1  -17   11   23 o   90.487   1.7785   84.939   2.1181   96.965   3.6741   68.570   5.0012   98.376   1.8674   82.597   3.0275 15.77805 3.557058 
1 1 1  -17   11   24 o   29.887   1.5721   9.2981   0.6305   12.073   1.2165   6.3130   1.3087   34.709   1.7525   25.066   2.6105 9.643017 3.144145 
1 1 1  -17   11   25 o   59.200   1.5287   34.663   1.1676   33.132   1.8493   37.285   3.1672   57.501   1.6081   60.898   2.6004 -3.397129 3.057487 
1 1 1  -17   11   26 o   56.041   1.3789   31.175   1.0619   29.129   1.8309   34.001   2.5283   53.899   1.6985   58.183   2.1727 -4.284264 2.757755 
1 1 1  -17   11   27 o   22.288   2.3554   5.3265   0.6628   6.2515   1.1520   4.0735   1.5606   24.930   2.3104   19.645   4.1053 5.284853 4.710782 
1 1 1  -17   11   28 o   54.141   1.5423   30.097   1.1414   34.879   2.1197   24.518   2.4730   58.948   1.7979   49.335   2.5063 9.613049 3.084504 
1 1 1  -17   11   29 o   49.078   1.4261   24.401   0.9691   25.860   1.7725   22.641   2.1381   50.744   1.7466   47.413   2.2548 3.331169 2.852103 
1 1 1  -17   11   30 o   46.914   1.5830   22.134   1.0462   19.304   1.9876   25.279   2.2088   43.751   2.2715   50.078   2.2053 -6.327179 3.165923 
1 1 1  -17   11   31 o   40.026   1.6160   16.220   0.9045   19.888   1.8924   12.862   1.7326   44.396   2.1312   35.655   2.4297 8.740456 3.231930 
1 1 1  -17   11   32 o   67.547   1.2931   46.072   1.2259   54.491   2.5375   38.203   2.3716   73.557   1.7248   61.536   1.9270 12.02063 2.586177 
1 1 1  -17   11   33 o   62.088   1.4725   39.136   1.2845   33.337   2.5252   45.140   2.6143   57.348   2.2016   66.827   1.9560 -9.478832 2.945007 
1 1 1  -17   11   34 f   25.165   2.1537   6.5120   0.7642   6.7645   1.6159   6.2853   1.4500   25.601   3.1559   24.730   2.9316 0.8706474 4.307476 
1 1 1  -17   11   35 o   29.917   2.1670   9.0571   0.8923   7.7230   1.5206   10.952   2.1596   27.402   2.7747   32.433   3.3293 -5.031420 4.334002 
1 1 1  -17   11   36 o   32.458   1.9147   10.866   0.8780   10.128   1.7111   11.643   1.8033   31.319   2.7317   33.598   2.6836 -2.278530 3.829385 
1 1 1  -17   11   37 o   21.796   2.5299   5.1030   0.7617   5.3176   1.4991   4.8814   1.5483   22.476   3.3349   21.115   3.8053 1.361715 5.059839 
1 1 1  -17   11   38 o   32.102   2.1386   10.938   0.9252   11.422   1.6036   10.279   2.1873   33.241   2.4121   30.962   3.5321 2.278555 4.277136 
1 1 1  -17   11   39 o   24.905   2.5034   6.7250   0.8694   6.7768   1.5974   6.6632   1.9077   25.201   3.1694   24.609   3.8761 0.5925045 5.006878 
1 1 1  -17   11   40 o   36.561   2.0604   14.343   1.0402   12.168   2.2088   16.279   1.9661   33.628   3.2841   39.493   2.4891 -5.865475 4.120834 
1 1 1  -17   11   41 o   34.211   2.3408   12.675   1.0954   12.316   1.9016   13.164   2.5835   34.041   2.7930   34.381   3.7572 -0.3397293 4.681643 
1 1 1  -17   12    1 o  102.412   1.3717  104.965   1.9749  105.551   3.7233  104.303   4.2056  102.719   1.8124  102.105   2.0594 0.6142120 2.743342 
1 1 1  -17   12    2 o  157.633   1.7155  246.694   3.7974  286.829   8.3466  213.191   6.9673  169.302   2.4650  145.964   2.3867 23.33881 3.431089 
1 1 1  -17   12    3 o   98.803   1.3394   96.701   1.8549  112.973   4.1349   83.463   3.3638  106.266   1.9455   91.341   1.8414 14.92524 2.678770 
1 1 1  -17   12    4 o  131.205   1.6372  169.379   2.9854  145.118   5.2255  201.714   6.9642  120.433   2.1695  141.977   2.4526 -21.54448 3.274406 
1 1 1  -17   12    5 o  128.813   1.4540  165.788   2.6435  182.557   5.4958  150.248   5.0934  135.081   2.0343  122.545   2.0782 12.53593 2.908090 
1 1 1  -17   12    6 o  139.168   1.6269  193.789   3.1973  209.860   6.5311  178.376   6.2638  144.822   2.2549  133.514   2.3458 11.30818 3.253765 
1 1 1  -17   12    7 o   67.516   1.4943   44.716   1.3219   49.622   3.5205   41.767   2.1166   70.416   2.4998   64.617   1.6378 5.799133 2.988555 
1 1 1  -17   12    8 o  259.643   2.9526  670.763   9.2278  690.843   27.559  660.655   13.873  262.374   5.2518  256.912   2.7000 5.462402 5.905223 
1 1 1  -17   12    9 o   53.093   1.4236   25.857   0.8713   35.098   2.9952   22.066   1.2288   59.218   2.5290   46.969   1.3081 12.24850 2.847243 
1 1 1  -17   12   10 o   66.792   1.8094   43.259   1.4233   48.774   4.5097   40.716   2.0797   69.787   3.2310   63.797   1.6300 5.989761 3.618890 
1 1 1  -17   12   11 o  137.280   1.5772  188.384   3.0321  191.217   6.6294  185.997   5.5880  138.222   2.3981  136.338   2.0493 1.883789 3.154431 
1 1 1  -17   12   12 o  237.169   2.3128  562.502   7.7259  580.414   16.451  546.641   14.567  240.706   3.4171  233.632   3.1176 7.073669 4.625614 
1 1 1  -17   12   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   12   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   12   15 o  103.449   1.4224  105.569   2.0432  121.448   4.7616   93.634   3.5789  110.161   2.1612   96.737   1.8498 13.42334 2.844741 
1 1 1  -17   12   16 o  120.527   1.6159  142.566   2.7056  182.243   6.3037  112.730   4.7401  134.929   2.3359  106.125   2.2332 28.80393 3.231721 
1 1 1  -17   12   17 o   77.053   1.4819   59.973   1.5935   70.398   3.1611   49.376   3.2133   83.874   1.8844   70.232   2.2876 13.64206 2.963831 
1 1 1  -17   12   18 o  157.592   1.9782  248.372   4.3785  295.754   9.2590  205.864   8.3067  171.837   2.6941  143.346   2.8974 28.49046 3.956425 
1 1 1  -17   12   19 o   59.095   1.2449   34.773   1.0327   41.767   2.2303   28.742   1.9231   64.602   1.7262   53.589   1.7943 11.01348 2.489800 
1 1 1  -17   12   20 o  132.065   2.1899  180.837   3.8548  257.639   7.9258  108.113   7.5049  160.361   2.4712  103.769   3.6161 56.59199 4.379892 
1 1 1  -17   12   21 o   80.351   2.8101   0.0000   0.0000  ?   ?    64.770   4.5158  ?   ?    80.351   2.8101      ?      ? 
1 1 1  -17   12   22 f   78.250   1.4937   63.048   1.5305   69.581   2.5958   53.662   3.7294   83.365   1.5569   73.135   2.5497 10.22919 2.987432 
1 1 1  -17   12   23 o  121.065   1.8017  150.120   2.9256  164.923   5.1149  130.339   6.8352  128.270   1.9938  113.860   3.0016 14.41043 3.603435 
1 1 1  -17   12   24 o   13.728   3.0305   1.8956   0.6516   2.0060   1.3394   1.7910   1.2687   14.068   4.3345   13.388   4.2365 0.6805305 6.060961 
1 1 1  -17   12   25 o   56.296   1.4754   33.220   1.0923   40.102   1.9507   24.462   2.4822   63.263   1.5418   49.329   2.5160 13.93430 2.950764 
1 1 1  -17   12   26 o   25.305   2.5885   7.0680   0.7470   8.1654   1.1796   5.1732   2.0367   28.516   2.0684   22.094   4.7458 6.422722 5.176976 
1 1 1  -17   12   27 o   96.451   1.5947   94.474   2.0926   99.640   3.6803   87.666   4.8507   99.628   1.8470   93.274   2.6002 6.353989 3.189456 
1 1 1  -17   12   28 o   30.580   1.8120   9.5630   0.7450   10.239   1.2933   8.6446   1.7572   31.918   2.0260   29.241   3.0047 2.677668 3.623905 
1 1 1  -17   12   29 o   22.698   2.2881   5.2318   0.7164   5.2163   1.6404   5.2439   1.2718   22.625   3.6253   22.771   2.7926 -0.1464958 4.576164 
1 1 1  -17   12   30 o  114.900   1.4983  133.007   2.4274  117.922   4.7032  149.096   5.0166  108.146   2.1745  121.654   2.0618 -13.50809 2.996573 
1 1 1  -17   12   31 o   62.688   1.3504   39.441   1.1923   42.904   2.5620   36.428   2.2303   65.237   1.9636   60.139   1.8543 5.098526 2.700774 
1 1 1  -17   12   32 o   21.330   2.7915   5.0131   0.7826   3.6035   1.7633   6.1379   1.4070   18.137   4.7895   24.523   2.8687 -6.385447 5.582942 
1 1 1  -17   12   33 o   59.152   1.3585   35.402   1.1334   36.541   2.2026   34.194   2.3347   60.162   1.8306   58.142   2.0078 2.020035 2.716998 
1 1 1  -17   12   34 o   29.893   2.0849   9.2891   0.8224   9.6799   1.3793   8.7122   2.0367   30.858   2.2349   28.929   3.5203 1.929619 4.169809 
1 1 1  -17   12   35 o   45.561   1.6228   21.259   1.0397   23.381   2.0521   19.080   2.1074   47.933   2.1406   43.189   2.4397 4.744144 3.245689 
1 1 1  -17   12   36 o   41.296   1.6536   17.583   0.9559   19.455   1.8524   15.587   1.9753   43.669   2.1210   38.922   2.5375 4.746777 3.307164 
1 1 1  -17   12   37 o   46.189   1.8237   22.008   1.1905   21.753   2.3255   22.275   2.4392   45.942   2.5309   46.437   2.6263 -0.4952354 3.647362 
1 1 1  -17   12   38 o   10.474   3.0349   0.6336   0.7210   0.3471   1.5145   0.8940   1.3763   10.130   4.2976   10.817   4.2865 -0.6874208 6.069888 
1 1 1  -17   12   39 o   18.141   3.0536   3.8143   0.7746   2.9153   1.4346   4.8691   1.6835   15.756   4.3909   20.526   4.2448 -4.769461 6.107265 
1 1 1  -17   12   40 o   40.930   1.8196   17.620   1.0392   18.094   1.9231   17.062   2.2610   41.721   2.3047   40.139   2.8164 1.581993 3.639204 
1 1 1  -17   12   41 o   51.914   1.9691   28.305   1.3903   26.367   2.3562   31.095   3.3915   50.226   2.3456   53.602   3.1636 -3.376347 3.938270 
1 1 1  -17   13    1 o  280.201   2.6498  786.412   10.499  788.530   21.175  784.330   20.825  280.572   3.7736  279.831   3.7210 0.7416077 5.299617 
1 1 1  -17   13    2 o  319.990   2.9459  1022.43   13.278  956.147   24.865  1098.39   28.493  308.922   4.0244  331.058   4.3033 -22.13657 5.891892 
1 1 1  -17   13    3 o   90.031   1.2905   77.072   1.5635  107.336   4.1134   58.515   2.5221  103.579   1.9856   76.483   1.6488 27.09566 2.580954 
1 1 1  -17   13    4 o   59.454   1.1880   35.165   0.9931   32.170   1.8340   38.701   2.1658   56.710   1.6170   62.199   1.7410 -5.489178 2.376074 
1 1 1  -17   13    5 o  101.398   1.3179  102.142   1.8773   91.327   3.4468  115.077   4.1226   95.546   1.8037  107.250   1.9220 -11.70338 2.635789 
1 1 1  -17   13    6 o  180.440   2.6142   0.0000   0.0000  ?   ?   325.865   9.4341  ?   ?   180.440   2.6142      ?      ? 
1 1 1  -17   13    7 o   53.818   1.6459   27.677   0.9229   32.035   3.4529   26.087   1.2595   56.565   3.0522   51.071   1.2331 5.494293 3.291855 
1 1 1  -17   13    8 o  230.852   2.7399  509.853   7.0880  598.358   24.290  473.386   10.009  244.206   4.9733  217.497   2.3009 26.70984 5.479757 
1 1 1  -17   13    9 o  162.032   2.2970  252.408   4.6879  302.254   13.664  226.376   7.1363  173.666   3.9341  150.398   2.3725 23.26743 4.594059 
1 1 1  -17   13   10 o   34.724   1.7982   11.358   0.8350   17.940   2.2088   7.3574   1.3425   42.335   2.6087   27.112   2.4757 15.22264 3.596451 
1 1 1  -17   13   11 o  139.452   1.6421  193.684   3.2192  210.011   7.0134  179.832   5.9505  144.853   2.4209  134.051   2.2195 10.80197 3.284291 
1 1 1  -17   13   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   13   13 o  245.800   2.5792  604.185   8.9488  639.900   18.782  571.683   17.093  252.717   3.7161  238.884   3.5776 13.83301 5.158323 
1 1 1  -17   13   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   13   15 o   45.421   1.5906   19.577   0.9597   26.484   2.6020   15.541   1.5206   51.433   2.5295   39.409   1.9293 12.02369 3.181267 
1 1 1  -17   13   16 o  141.121   1.8001  194.359   3.5111  253.747   8.3866  151.591   6.0395  159.189   2.6341  123.052   2.4541 36.13761 3.600162 
1 1 1  -17   13   17 o  147.316   1.8334  214.513   3.7745  263.451   8.5248  175.626   6.7738  162.197   2.6279  132.435   2.5574 29.76192 3.666891 
1 1 1  -17   13   18 o  246.205   2.6692  598.927   9.1662  740.121   20.969  489.277   16.285  271.571   3.8608  220.839   3.6870 50.73132 5.338491 
1 1 1  -17   13   19 o  111.970   1.6230  125.644   2.5665  134.385   5.1702  117.028   5.0964  115.844   2.2315  108.096   2.3574 7.748314 3.246066 
1 1 1  -17   13   20 o   84.656   1.8233   72.548   2.1509   81.973   4.1380   62.346   4.4790   90.460   2.2872   78.853   2.8401 11.60677 3.646555 
1 1 1  -17   13   21 o   66.520   1.5715   45.179   1.4307   51.296   2.6327   37.899   3.1334   71.567   1.8393   61.473   2.5486 10.09423 3.143031 
1 1 1  -17   13   22 o   63.288   1.5321   40.636   1.3455   49.988   2.7064   31.390   2.6757   70.634   1.9158   55.943   2.3915 14.69124 3.064220 
1 1 1  -17   13   23 o   86.587   1.5051   76.802   1.7241   83.521   2.9430   67.298   4.1626   91.312   1.6115   81.862   2.5424 9.450020 3.010104 
1 1 1  -17   13   24 f   31.600   1.8014   9.9161   0.7780   9.2805   1.3271   10.816   1.8801   30.410   2.1820   32.789   2.8669 -2.378534 3.602811 
1 1 1  -17   13   25 o   80.120   1.4663   66.092   1.5793   75.166   2.8170   54.516   3.5942   86.598   1.6265   73.643   2.4403 12.95499 2.932687 
1 1 1  -17   13   26 o   23.982   1.9245   5.7357   0.6467   6.8260   1.4408   4.8476   1.1735   26.026   2.7679   21.938   2.6746 4.087873 3.849001 
1 1 1  -17   13   27 o   15.689   2.9399   2.6000   0.6617   2.6941   1.2349   2.4914   1.4254   15.961   3.8971   15.418   4.4029 0.5436201 5.879891 
1 1 1  -17   13   28 o   88.179   1.5333   77.387   1.7710   74.536   2.8600   82.022   4.6510   86.180   1.6593   90.177   2.5788 -3.997139 3.066540 
1 1 1  -17   13   29 o   10.609   3.0036   0.5980   0.6609   0.4270   1.1305   0.8387   1.5913   9.5215   3.8428   11.696   4.6173 -2.174965 6.007201 
1 1 1  -17   13   30 o   15.414   3.0980   2.3007   0.7228   4.1718   1.7940   1.0383   1.2104   19.666   4.6323   11.163   4.1149 8.502675 6.196014 
1 1 1  -17   13   31 o   15.856   2.7961   2.6758   0.6637   4.0950   1.3701   1.3425   1.2872   19.663   3.6196   12.049   4.2626 7.613636 5.592099 
1 1 1  -17   13   32 o   44.287   1.5510   19.824   0.9658   19.212   1.8033   20.530   2.0797   43.584   2.0687   44.991   2.3113 -1.406990 3.101913 
1 1 1  -17   13   33 f   39.793   1.5079   15.998   0.8417   15.394   1.5514   16.715   1.8401   39.008   1.9885   40.577   2.2674 -1.569103 3.015857 
1 1 1  -17   13   34 o   14.528   3.2509   2.1312   0.7883   3.4161   1.6896   1.0076   1.4776   17.519   4.7169   11.536   4.4748 5.982398 6.501752 
1 1 1  -17   13   35 o   39.718   1.6584   16.051   0.9040   16.653   2.1258   15.606   1.5729   40.248   2.6409   39.188   2.0068 1.059982 3.316866 
1 1 1  -17   13   36 o   18.649   3.4504   3.9194   0.9136   2.9645   1.6128   5.1671   2.1074   16.165   4.7054   21.134   5.0479 -4.969141 6.900866 
1 1 1  -17   13   37 o   32.798   1.8256   11.114   0.8461   11.793   1.7203   10.457   1.6650   33.799   2.5450   31.797   2.6182 2.001534 3.651263 
1 1 1  -17   13   38 o   15.272   3.7108   2.5143   1.0402   3.9107   2.0367   1.0568   2.1258   18.003   5.3030   12.540   5.1921 5.462883 7.421569 
1 1 1  -17   13   39 o   21.389   3.4781   5.5134   1.0294   4.9674   1.9569   6.1194   2.1719   20.271   4.8785   22.506   4.9588 -2.234734 6.956197 
1 1 1  -17   13   40 o   14.422   3.5253   2.2092   0.9760   0.4639   1.9753   3.9137   1.9292   11.143   4.8217   17.702   5.1442 -6.558706 7.050653 
1 1 1  -17   13   41 o   16.467   4.6398   3.5252   1.5961   2.6081   2.8385   4.7032   3.6465   15.008   6.0759   17.927   7.0139 -2.918773 9.279635 
1 1 1  -17   14    1 o  133.416   1.5446  177.486   2.9051  194.218   6.1901  162.690   5.4743  139.319   2.2215  127.513   2.1466 11.80588 3.089170 
1 1 1  -17   14    2 o  152.494   1.7076  232.596   3.6807  242.863   7.5295  222.778   7.2008  155.784   2.4166  149.204   2.4131 6.580475 3.415117 
1 1 1  -17   14    3 o  151.915   1.6712  230.947   3.5903  231.816   7.1547  230.071   7.2069  152.202   2.3504  151.627   2.3765 0.5750885 3.342475 
1 1 1  -17   14    4 o   88.477   1.2140   76.200   1.4767   62.764   2.5006   95.579   3.6065   79.211   1.5784   97.743   1.8449 -18.53226 2.427984 
1 1 1  -17   14    5 o   80.372   1.2827   64.443   1.4523   61.139   2.7279   68.204   3.1058   78.176   1.7447   82.567   1.8808 -4.391144 2.565423 
1 1 1  -17   14    6 o  122.650   2.1765  150.634   3.4660  150.562   9.0870  150.678   5.6033  122.592   3.7062  122.709   2.2832 -0.1166763 4.353009 
1 1 1  -17   14    7 o  133.698   1.8638  172.416   2.9501  198.503   9.3358  160.364   4.3131  140.786   3.3156  126.610   1.7033 14.17558 3.727530 
1 1 1  -17   14    8 o  336.760   3.7573  1138.29   17.115  1140.43   41.337  1136.77   29.209  336.808   6.1366  336.713   4.3373 0.9503174E-01 7.514625 
1 1 1  -17   14    9 o   93.906   1.6790   85.942   1.8830   95.343   5.8214   81.448   2.7832   97.580   2.9829   90.233   1.5423 7.347054 3.358019 
1 1 1  -17   14   10 o   59.795   1.5300   35.301   1.0680   37.150   3.3546   34.437   1.5667   60.916   2.7535   58.675   1.3351 2.240433 3.060093 
1 1 1  -17   14   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   14   12 o  134.502   1.9021  181.169   3.5567  180.363   7.9503  181.822   6.4358  134.216   2.9618  134.787   2.3874 -0.5709686 3.804168 
1 1 1  -17   14   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   14   14 o  133.950   1.7449  179.049   3.2926  168.576   6.1778  191.001   7.0502  129.774   2.3802  138.126   2.5521 -8.352463 3.489783 
1 1 1  -17   14   15 o   54.346   1.8173   0.0000   0.0000  ?   ?    29.553   1.9753  ?   ?    54.346   1.8173      ?      ? 
1 1 1  -17   14   16 o  155.204   1.8770  233.720   3.9819  296.494   9.9226  191.643   6.6509  172.050   2.8836  138.357   2.4035 33.69279 3.753959 
1 1 1  -17   14   17 o   26.020   2.1012   6.5006   0.7442   9.2436   1.8801   4.7032   1.2319   30.372   3.0951   21.668   2.8426 8.703753 4.202412 
1 1 1  -17   14   18 o   40.492   1.5266   15.835   0.8457   22.447   2.0859   11.326   1.4223   47.349   2.2027   33.635   2.1143 13.71337 3.053230 
1 1 1  -17   14   19 o  145.535   2.6776   0.0000   0.0000  ?   ?   212.257   7.7937  ?   ?   145.535   2.6776      ?      ? 
1 1 1  -17   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   14   21 o   98.166   1.5693   99.118   2.0989  126.281   4.1165   70.862   4.2824  112.284   1.8331   84.048   2.5476 28.23570 3.138512 
1 1 1  -17   14   22 o   23.366   2.1186   5.8057   0.6208   6.7768   1.0691   4.4605   1.4807   26.002   2.0557   20.729   3.7052 5.272285 4.237257 
1 1 1  -17   14   23 o   7.7303   2.5000  -0.8223   0.6078  -0.7404   1.3025  -0.8940   1.1397   8.1649   3.7018   7.2958   3.3610 0.8691068 4.999978 
1 1 1  -17   14   24 o   67.316   1.4131   46.593   1.2729   52.282   2.2395   39.100   2.9491   72.239   1.5501   62.394   2.3633 9.844616 2.826288 
1 1 1  -17   14   25 o   23.796   2.0169   5.6566   0.6572   5.3852   1.1305   6.0334   1.5698   23.143   2.4424   24.448   3.2104 -1.305145 4.033874 
1 1 1  -17   14   26 o   63.144   1.3226   40.163   1.1556   41.248   2.0828   38.812   2.5958   64.134   1.6238   62.154   2.0882 1.979813 2.645260 
1 1 1  -17   14   27 o   76.560   1.3527   59.473   1.4113   63.056   2.4945   54.804   3.2502   79.295   1.5729   73.825   2.2013 5.470268 2.705479 
1 1 1  -17   14   28 o   62.973   1.3100   40.408   1.1381   45.333   2.1197   34.698   2.4576   67.216   1.5768   58.729   2.0923 8.486401 2.619915 
1 1 1  -17   14   29 o  110.786   1.6632  123.218   2.4896  120.475   4.2148  127.178   6.0826  109.444   1.9255  112.129   2.7123 -2.685448 3.326305 
1 1 1  -17   14   30 o   65.745   1.4698   42.367   1.2906   37.592   2.0951   50.027   3.3608   61.142   1.7133   70.349   2.3886 -9.207317 2.939564 
1 1 1  -17   14   31 o   28.129   2.0452   8.1206   0.7960   8.5832   1.4531   7.5602   1.7603   29.089   2.4976   27.169   3.2394 1.919437 4.090473 
1 1 1  -17   14   32 o   83.205   1.5421   70.453   1.7942   74.130   3.3700   66.266   3.8369   85.639   1.9676   80.772   2.3752 4.866638 3.084261 
1 1 1  -17   14   33 o   18.405   2.7656   3.7717   0.7192   2.0521   1.5176   5.3207   1.3670   14.057   4.6442   22.753   3.0040 -8.696782 5.531122 
1 1 1  -17   14   34 o   9.5442   2.8968   0.0683   0.6910  -0.0246   1.2442   0.1843   1.5544   8.8843   3.8353   10.204   4.3423 -1.319645 5.793555 
1 1 1  -17   14   35 o   35.343   1.9115   12.442   0.9250   9.7075   1.5483   16.500   2.2979   30.752   2.5174   39.934   2.8771 -9.182117 3.822958 
1 1 1  -17   14   36 o   40.259   1.5377   16.496   0.8714   18.306   1.8831   14.936   1.6220   42.283   2.2268   38.235   2.1211 4.048431 3.075348 
1 1 1  -17   14   37 o   43.038   1.6518   19.042   1.0035   18.564   1.9261   19.562   2.0951   42.510   2.2655   43.565   2.4046 -1.055038 3.303699 
1 1 1  -17   14   38 o   12.208   3.4846   1.0727   0.9350   1.5606   1.5944   0.3809   2.2610   12.580   4.7059   11.836   5.1405 0.7438660 6.969236 
1 1 1  -17   14   39 o   16.158   3.2402   2.9217   0.8503   1.0660   1.5483   5.1825   1.8862   11.384   4.5354   20.932   4.6288 -9.547871 6.480426 
1 1 1  -17   14   40 o   32.634   2.1796   11.437   1.0048   11.019   1.9415   11.886   2.0828   32.056   3.0283   33.212   3.1357 -1.155502 4.359225 
1 1 1  -17   14   41 o   12.772   4.0530   0.4919   1.5197  -0.4086   2.8785   1.4991   3.2195   11.653   5.3572   13.891   6.0833 -2.237513 8.105917 
1 1 1  -17   15    1 o  346.186   3.1391  1200.56   15.330  1225.99   32.167  1177.40   29.288  349.653   4.5998  342.720   4.2729 6.933014 6.278258 
1 1 1  -17   15    2 o  232.627   2.3770  541.753   7.8168  520.194   15.332  564.175   15.947  227.908   3.3637  237.347   3.3594 -9.439636 4.753943 
1 1 1  -17   15    3 o  179.296   1.9561  321.948   4.9558  338.749   9.9502  305.277   9.8734  183.962   2.7044  174.629   2.8270 9.333023 3.912232 
1 1 1  -17   15    4 o  171.216   1.9543  292.777   4.7222  269.150   9.0102  318.797   9.9226  163.975   2.7474  178.456   2.7801 -14.48135 3.908621 
1 1 1  -17   15    5 o   33.400   1.3588   11.248   0.6333   10.085   1.3394   12.291   1.2012   31.748   2.1094   35.052   1.7134 -3.303761 2.717611 
1 1 1  -17   15    6 o  104.320   1.6725  100.433   1.9804  132.772   6.9028   87.423   2.7771  115.155   2.9972   93.486   1.4853 21.66868 3.345027 
1 1 1  -17   15    7 o   29.836   2.3560   9.2029   0.6480   8.3681   2.5989   9.4802   0.8632   28.886   4.4986   30.786   1.4020 -1.899731 4.711998 
1 1 1  -17   15    8 o   97.127   1.7661   93.129   1.9332   97.834   6.3621   91.076   2.7771   98.835   3.2185   95.419   1.4552 3.416779 3.532228 
1 1 1  -17   15    9 o   54.257   1.7074   28.703   1.1616   32.216   3.3485   26.837   1.7787   56.722   2.9517   51.793   1.7171 4.928970 3.414793 
1 1 1  -17   15   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   15   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   15   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   15   13 o  112.827   1.4860  126.947   2.3337  131.684   5.2623  123.172   4.1933  114.704   2.2939  110.950   1.8897 3.753944 2.972013 
1 1 1  -17   15   14 o  123.159   1.5656  150.055   2.6819  168.966   6.1870  135.586   4.7339  129.920   2.3811  116.397   2.0335 13.52248 3.131258 
1 1 1  -17   15   15 o  261.834   2.5547  681.161   9.3713  771.280   20.939  608.151   16.964  277.341   3.7749  246.327   3.4433 31.01343 5.109426 
1 1 1  -17   15   16 o   19.602   2.8476   3.7916   0.7201   5.1855   1.9292   2.9614   1.1489   22.334   4.4770   16.870   3.5203 5.463215 5.695209 
1 1 1  -17   15   17 o   34.106   1.6105   11.060   0.7404   15.753   1.9384   8.1592   1.1981   39.662   2.4437   28.549   2.0983 11.11272 3.220909 
1 1 1  -17   15   18 o   68.207   1.3460   45.779   1.2714   53.612   3.0013   40.022   2.2057   73.178   2.0507   63.236   1.7440 9.941658 2.692026 
1 1 1  -17   15   19 f   56.456   1.9491   30.123   1.4528   41.540   4.0059   23.627   2.2794   64.349   3.1126   48.564   2.3468 15.78568 3.898206 
1 1 1  -17   15   20 o   11.384   3.2037   0.6692   0.7715   0.5100   1.4715   0.8448   1.6220   10.849   4.3818   11.918   4.6749 -1.069546 6.407418 
1 1 1  -17   15   21 o   34.706   1.4939   12.047   0.7125   11.889   1.2472   12.257   1.6620   34.451   1.8101   34.960   2.3769 -0.5089302 2.987712 
1 1 1  -17   15   22 o   37.561   1.2842   14.068   0.6637   13.634   1.1581   14.650   1.5544   36.896   1.5695   38.227   2.0331 -1.331535 2.568458 
1 1 1  -17   15   23 f   78.001   1.4470   62.621   1.4858   69.148   2.5375   53.401   3.5850   83.085   1.5270   72.917   2.4583 10.16819 2.893957 
1 1 1  -17   15   24 o   50.846   1.5115   26.330   1.0645   30.788   2.0521   21.525   2.2118   55.407   1.8518   46.285   2.3894 9.122047 3.022985 
1 1 1  -17   15   25 o  123.650   1.6934  154.293   2.8741  157.839   5.0811  149.674   6.6171  125.388   2.0261  121.912   2.7139 3.475693 3.386792 
1 1 1  -17   15   26 o  100.048   1.4217  101.288   1.9596  106.564   3.5297   94.704   4.4052  103.061   1.7125   97.035   2.2699 6.025177 2.843419 
1 1 1  -17   15   27 o   25.063   1.8951   6.2063   0.6576   5.2224   1.1366   7.5571   1.5606   22.768   2.4961   27.357   2.8522 -4.589537 3.790224 
1 1 1  -17   15   28 o   43.828   1.4771   18.990   0.8986   16.251   1.5667   22.674   2.1074   40.204   1.9485   47.451   2.2206 -7.247498 2.954239 
1 1 1  -17   15   29 o   32.843   1.9205   11.408   0.8314   14.036   1.5084   8.1807   1.8524   37.337   2.0199   28.350   3.2671 8.987644 3.841092 
1 1 1  -17   15   30 o  117.997   1.7870  141.288   2.7914  142.366   4.6356  139.656   7.0164  118.866   1.9500  117.129   2.9952 1.736366 3.573985 
1 1 1  -17   15   31 o   28.329   2.5183   8.2099   0.9770   7.8674   1.6865   8.6815   2.3224   27.745   3.0394   28.913   4.0163 -1.168262 5.036690 
1 1 1  -17   15   32 o   13.900   2.8570   1.5505   0.7069  -0.3779   1.2319   4.1472   1.6589   8.3041   3.6885   19.495   4.3641 -11.19131 5.714088 
1 1 1  -17   15   33 o   41.356   1.6719   17.516   0.9629   13.557   1.8678   21.728   1.9876   36.439   2.5629   46.274   2.1476 -9.834766 3.343748 
1 1 1  -17   15   34 o   21.971   2.9593   5.2685   0.8829   5.4159   1.8678   5.1364   1.6742   22.196   4.3629   21.745   3.9993 0.4507923 5.918591 
1 1 1  -17   15   35 o   52.585   1.4605   28.386   1.0732   32.357   2.1012   24.241   2.1934   56.464   1.8607   48.706   2.2517 7.757767 2.920997 
1 1 1  -17   15   36 o   17.761   3.3571   3.6097   0.9039   5.0473   1.8155   2.1842   1.8002   21.172   4.4308   14.350   5.0446 6.821141 6.714174 
1 1 1  -17   15   37 o   50.929   1.8685   27.027   1.3393   25.114   2.7464   28.849   2.6143   49.046   2.7998   52.811   2.4751 -3.764999 3.736975 
1 1 1  -17   15   38 o   11.499   3.3033   0.3584   0.9519  -1.5913   2.0398   2.0644   1.7848   9.1766   4.3109   13.821   5.0063 -4.644135 6.606623 
1 1 1  -17   15   39 o   19.036   3.6210   4.4297   1.0001   4.0612   2.0521   4.7800   1.9507   18.142   5.3163   19.930   4.9177 -1.788435 7.241997 
1 1 1  -17   15   40 o   41.558   2.0823   18.089   1.1958   15.348   2.0582   21.891   2.8539   38.088   2.7019   45.028   3.1690 -6.939602 4.164504 
1 1 1  -17   16    1 o  256.923   2.5063  658.887   9.0101  689.080   19.943  634.005   16.435  262.239   3.8025  251.607   3.2660 10.63145 5.012609 
1 1 1  -17   16    2 o  117.614   1.5026  138.343   2.4869  139.690   5.2931  137.149   4.6909  118.149   2.2400  117.078   2.0033 1.071136 3.005147 
1 1 1  -17   16    3 o  181.811   2.0238  327.874   5.0527  352.751   12.012  309.811   8.7214  187.682   3.2000  175.939   2.4785 11.74347 4.047574 
1 1 1  -17   16    4 o   72.791   1.2229   52.833   1.2536   56.408   2.6911   49.714   2.3470   75.088   1.7919   70.494   1.6647 4.593781 2.445851 
1 1 1  -17   16    5 o  161.947   1.8206  260.829   4.1181  281.066   9.2559  244.608   7.4189  167.559   2.7620  156.336   2.3727 11.22231 3.641220 
1 1 1  -17   16    6 o  195.000   2.3419  375.356   5.8021  401.771   16.137  360.527   9.0593  200.204   4.0302  189.796   2.3866 10.40785 4.683830 
1 1 1  -17   16    7 o   75.844   1.6413   51.379   1.3121   73.077   5.1272   43.917   1.7633   85.427   3.0009   66.261   1.3306 19.16595 3.282654 
1 1 1  -17   16    8 o   98.441   1.7888   99.520   2.0643   89.834   6.1317  104.436   3.1119   94.706   3.2372  102.176   1.5228 -7.469810 3.577525 
1 1 1  -17   16    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   16   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   16   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   16   12 o   98.103   1.3933   94.144   1.8582  109.959   4.6326   83.552   3.1027  104.820   2.2098   91.386   1.6976 13.43454 2.786558 
1 1 1  -17   16   13 o   13.934   2.7430   1.9927   0.5877   1.0168   1.4162   2.6849   1.0045   11.783   4.4297   16.085   3.2364 -4.301758 5.486031 
1 1 1  -17   16   14 o  221.892   2.2709  489.486   7.0433  537.428   15.842  451.111   12.681  231.569   3.4206  212.215   2.9878 19.35425 4.541794 
1 1 1  -17   16   15 o  177.100   1.8774  311.550   4.6552  346.334   10.411  283.416   8.4203  185.955   2.7993  168.245   2.5024 17.71054 3.754769 
1 1 1  -17   16   16 o   96.139   1.3866   92.243   1.8502   94.860   4.2025   90.185   3.3055   97.345   2.1585   94.933   1.7409 2.412056 2.773122 
1 1 1  -17   16   17 o  104.240   1.5149  108.106   2.2142  118.035   4.8998   99.920   4.0397  108.572   2.2565   99.907   2.0217 8.665413 3.029702 
1 1 1  -17   16   18 o  125.155   1.6085  156.870   2.8468  159.661   5.7385  154.122   5.6494  126.260   2.2725  124.050   2.2771 2.209755 3.217032 
1 1 1  -17   16   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   16   20 o  168.402   2.2572  286.628   5.3308  324.280   10.549  248.165   10.777  179.710   2.9351  157.094   3.4300 22.61629 4.514353 
1 1 1  -17   16   21 o   65.861   1.4566   44.184   1.3254   51.803   2.5405   35.875   2.7709   71.913   1.7664   59.808   2.3165 12.10499 2.913136 
1 1 1  -17   16   22 o   23.604   1.8429   5.4814   0.5950   4.8476   1.0045   6.4020   1.4592   21.978   2.2853   25.230   2.8917 -3.252251 3.685761 
1 1 1  -17   16   23 o   42.883   1.2201   18.473   0.7205   25.246   1.5636   12.684   1.3363   50.199   1.5574   35.568   1.8786 14.63148 2.440205 
1 1 1  -17   16   24 o   42.887   1.6124   19.217   0.9160   23.068   1.6466   14.389   2.0644   47.966   1.7164   37.809   2.7300 10.15766 3.224778 
1 1 1  -17   16   25 o   25.652   2.7336   8.0072   0.7915   11.511   1.3670   3.1887   1.8801   33.857   2.0188   17.447   5.0808 16.41025 5.467232 
1 1 1  -17   16   26 f   72.037   1.4290   53.335   1.3962   60.942   2.5344   44.003   3.1089   77.948   1.6257   66.127   2.3507 11.82134 2.858081 
1 1 1  -17   16   27 o  119.457   1.9558  145.944   3.1771  156.697   5.6279  132.004   7.2960  124.770   2.2553  114.144   3.1959 10.62596 3.911583 
1 1 1  -17   16   28 o   47.283   1.6357   22.768   0.9945   23.501   1.6097   21.584   2.6020   48.379   1.6637   46.188   2.8167 2.190582 3.271356 
1 1 1  -17   16   29 o   72.392   1.6197   51.992   1.6021   47.094   2.7126   59.059   3.9137   68.383   1.9834   76.400   2.5613 -8.017044 3.239464 
1 1 1  -17   16   30 o   49.387   1.7698   24.277   1.1468   22.767   1.8432   26.763   3.0351   47.522   1.9393   51.252   2.9610 -3.729595 3.539536 
1 1 1  -17   16   31 o   50.116   1.9155   26.443   1.2295   29.378   2.0459   22.023   3.0812   53.954   1.8960   46.278   3.3290 7.675510 3.831074 
1 1 1  -17   16   32 o   60.988   1.6608   38.714   1.3276   42.433   2.2518   33.371   3.2348   64.862   1.7358   57.115   2.8318 7.746387 3.321504 
1 1 1  -17   16   33 o   38.613   2.3909   15.407   1.1630   15.231   1.8248   15.716   3.2072   38.672   2.3593   38.555   4.1592 0.1173744 4.781797 
1 1 1  -17   16   34 o   53.539   1.4769   29.141   1.1092   29.129   2.0675   29.156   2.3931   53.591   1.9289   53.487   2.2371 0.1039696 2.953861 
1 1 1  -17   16   35 o   22.688   2.5632   5.4449   0.8219   5.2715   1.6005   5.6279   1.6896   22.332   3.5835   23.045   3.6658 -0.7135620 5.126402 
1 1 1  -17   16   36 o   33.844   2.0498   11.875   0.9775   12.669   2.0890   11.176   1.8371   34.860   2.9962   32.827   2.7981 2.032688 4.099575 
1 1 1  -17   16   37 o   23.194   2.8172   5.9598   0.8976   6.7953   1.8186   5.1456   1.7725   25.124   3.6192   21.264   4.3183 3.860777 5.634457 
1 1 1  -17   16   38 o   34.814   1.9427   12.737   0.9560   13.372   1.9384   12.119   1.8862   35.690   2.7156   33.938   2.7789 1.751640 3.885455 
1 1 1  -17   16   39 o   11.055   3.0236   0.7907   0.7392   1.9692   1.4438  -0.4454   1.5145   13.248   4.5300   8.8616   4.0060 4.386355 6.047254 
1 1 1  -17   16   40 o   24.622   3.7333   7.2916   1.1808   6.4973   1.8647   8.6630   3.2195   24.080   3.8719   25.164   6.3842 -1.084215 7.466565 
1 1 1  -17   17    1 o  148.262   1.6504  219.151   3.4269  230.329   7.5663  209.897   6.2638  151.697   2.4939  144.829   2.1625 6.868073 3.300897 
1 1 1  -17   17    2 o  118.679   1.4869  141.065   2.4876  138.065   5.1763  143.840   4.7892  117.459   2.2035  119.898   1.9972 -2.439171 2.973899 
1 1 1  -17   17    3 o  189.253   2.0125  358.419   5.3839  370.311   11.022  347.065   10.525  192.318   2.8656  186.187   2.8264 6.131042 4.024961 
1 1 1  -17   17    4 o  241.892   2.3784  586.106   8.1361  585.154   16.318  587.053   16.226  241.695   3.3758  242.089   3.3513 -0.3947754 4.756837 
1 1 1  -17   17    5 o  146.986   2.1950  218.518   4.2978  205.403   10.503  227.601   7.2745  143.174   3.6680  150.799   2.4120 -7.624481 4.389949 
1 1 1  -17   17    6 o  176.605   2.2639  295.859   4.4938  356.896   15.464  270.858   6.3345  188.677   4.0981  164.532   1.9250 24.14578 4.527712 
1 1 1  -17   17    7 o  155.572   2.4900   0.0000   0.0000  ?   ?   242.252   7.7476  ?   ?   155.572   2.4900      ?      ? 
1 1 1  -17   17    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   17    9 o  187.976   2.6450  341.294   5.7290  389.929   18.773  319.933   8.2452  197.152   4.7610  178.800   2.3057 18.35184 5.289984 
1 1 1  -17   17   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   17   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   17   12 o   64.710   1.3385   38.949   1.1212   55.582   3.2410   30.152   1.7142   74.522   2.1745   54.899   1.5612 19.62329 2.676908 
1 1 1  -17   17   13 o  131.196   1.5839  172.120   2.9208  174.843   6.2699  169.746   5.4682  132.158   2.3721  130.233   2.0994 1.925507 3.167709 
1 1 1  -17   17   14 o  213.173   2.2167  450.639   6.5887  504.628   15.034  408.520   11.729  224.393   3.3500  201.952   2.9039 22.44060 4.433403 
1 1 1  -17   17   15 o  176.649   2.0232  312.579   5.0442  313.092   10.476  312.103   9.7290  176.778   2.9629  176.521   2.7558 0.2570953 4.046370 
1 1 1  -17   17   16 o   46.023   1.4062   20.667   0.8891   25.381   2.1719   17.400   1.5053   50.351   2.1568   41.696   1.8051 8.654221 2.812457 
1 1 1  -17   17   17 o  150.065   1.7038  225.734   3.6119  213.833   7.2315  237.610   7.2161  146.104   2.4748  154.027   2.3425 -7.922836 3.407609 
1 1 1  -17   17   18 o  106.076   1.7180  110.535   2.4576  125.344   6.2024  100.817   4.0704  111.813   2.7735  100.339   2.0283 11.47482 3.436071 
1 1 1  -17   17   19 o   53.642   1.2924   27.474   0.9334   37.349   2.4484   21.390   1.5084   61.061   2.0049   46.223   1.6316 14.83784 2.584890 
1 1 1  -17   17   20 o   13.135   3.3916   1.2995   0.8048   2.2487   1.9507   0.6328   1.3701   15.481   5.2655   10.788   4.2763 4.692337 6.783246 
1 1 1  -17   17   21 o   12.864   2.7404   1.5951   0.5386   2.4422   1.2841   0.9830   0.9277   15.289   4.1100   10.438   3.6260 4.851380 5.480893 
1 1 1  -17   17   22 o   16.215   2.7265   2.5161   0.6017   1.3025   0.9554   4.5803   1.6251   11.488   3.6804   20.941   4.0236 -9.453177 5.453002 
1 1 1  -17   17   23 o   75.978   1.4333   58.241   1.4948   60.303   2.6542   55.582   3.4222   77.563   1.7110   74.393   2.3001 3.169861 2.866699 
1 1 1  -17   17   24 o   54.857   1.5058   30.757   1.1265   34.283   2.0398   26.407   2.5160   58.469   1.7443   51.244   2.4549 7.225258 3.011505 
1 1 1  -17   17   25 o  127.524   1.8130  164.498   3.1150  167.869   5.3238  159.744   7.5080  129.266   2.0592  125.781   2.9845 3.485023 3.625996 
1 1 1  -17   17   26 o   41.746   1.8757   18.611   0.9940   22.413   1.7050   13.296   2.3839   47.254   1.8040   36.238   3.2892 11.01637 3.751462 
1 1 1  -17   17   27 o   77.063   1.4983   58.121   1.5659   50.329   2.5928   70.005   3.9537   70.780   1.8316   83.347   2.3718 -12.56763 2.996682 
1 1 1  -17   17   28 o   46.349   1.8024   21.101   1.0663   19.455   1.6558   24.078   2.9952   43.986   1.8822   48.712   3.0744 -4.725243 3.604816 
1 1 1  -17   17   29 o   58.655   1.6166   34.490   1.2816   33.294   2.1627   36.228   3.1457   57.509   1.8803   59.800   2.6302 -2.290565 3.233189 
1 1 1  -17   17   30 o  100.911   1.5904  103.856   2.2072  109.858   3.9721   96.350   4.9674  104.383   1.9027   97.439   2.5490 6.944298 3.180803 
1 1 1  -17   17   31 o   17.342   3.4998   3.2648   0.8691   3.4621   1.3824   2.9307   2.3409   17.895   3.9674   16.789   5.7667 1.106062 6.999635 
1 1 1  -17   17   32 o   15.770   3.4193   2.6280   0.8014   2.2641   1.3332   3.1764   2.0091   14.507   4.2958   17.033   5.3209 -2.526195 6.838554 
1 1 1  -17   17   33 o   58.902   1.8061   34.685   1.4179   31.583   2.3101   39.613   3.6710   55.790   2.0704   62.013   2.9599 -6.223534 3.612116 
1 1 1  -17   17   34 o   40.925   2.1778   16.864   1.1016   15.615   1.6681   19.292   3.2440   39.158   2.1300   42.693   3.7993 -3.535103 4.355595 
1 1 1  -17   17   35 o   29.537   2.1572   8.9579   0.8775   10.291   2.0982   7.9995   1.5084   31.266   3.3553   27.808   2.7120 3.457729 4.314335 
1 1 1  -17   17   36 o   20.971   3.2158   5.0829   0.9168   5.9228   1.5913   3.9414   2.1627   23.682   3.3598   18.261   5.4843 5.420698 6.431607 
1 1 1  -17   17   37 o   55.346   1.6621   31.576   1.2961   33.076   2.7617   30.250   2.4422   56.511   2.4435   54.182   2.2537 2.328403 3.324180 
1 1 1  -17   17   38 o   18.367   3.0143   3.9473   0.7710   4.4913   1.5299   3.3946   1.5544   19.821   3.9994   16.912   4.5110 2.908371 6.028634 
1 1 1  -17   17   39 f   35.331   2.0173   13.036   0.9696   11.864   1.6343   14.746   2.3839   33.698   2.4249   36.964   3.2245 -3.266426 4.034594 
1 1 1  -17   17   40 o   27.878   3.7868   9.6755   1.4553   7.2008   2.7126   12.540   3.1396   23.360   5.8206   32.396   4.8456 -9.036596 7.573575 
1 1 1  -17   18    1 o  172.620   1.7494  294.222   4.1866  334.221   9.7905  264.339   7.3144  182.718   2.6791  162.523   2.2503 20.19511 3.498771 
1 1 1  -17   18    2 o  148.652   1.5896  221.086   3.3374  223.009   6.8936  219.282   6.4696  149.275   2.3090  148.028   2.1853 1.246170 3.179145 
1 1 1  -17   18    3 o   14.223   2.8584   2.0782   0.6019   2.0767   1.2257   2.0797   1.1827   14.234   4.0887   14.212   3.9954 0.2207756E-01 5.716721 
1 1 1  -17   18    4 o  153.923   1.7710  235.906   3.8279  255.529   8.3927  219.451   7.0379  159.770   2.6265  148.076   2.3765 11.69382 3.542044 
1 1 1  -17   18    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   18    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   18    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   18    8 o  119.871   2.2043  143.133   3.0783  146.021   9.6000  141.770   4.5312  120.705   3.9766  119.037   1.9033 1.668076 4.408647 
1 1 1  -17   18    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   18   10 o  171.865   2.5569  290.995   5.0558  309.872   16.251  282.470   7.3390  175.727   4.6239  168.003   2.1842 7.723892 5.113803 
1 1 1  -17   18   11 o  108.474   1.4364  110.952   2.0215  148.464   5.7477   90.602   3.1181  121.786   2.3598   95.163   1.6383 26.62292 2.872712 
1 1 1  -17   18   12 o   82.815   1.2908   68.048   1.4853   73.952   3.4130   63.498   2.6296   85.964   1.9851   79.665   1.6504 6.298347 2.581594 
1 1 1  -17   18   13 o  248.242   2.5008  617.427   8.7418  623.514   18.530  611.991   16.549  249.368   3.7154  247.115   3.3484 2.252930 5.001633 
1 1 1  -17   18   14 o   59.901   1.2785   35.569   1.0567   38.541   2.4822   33.365   1.8401   62.056   2.0000   57.747   1.5933 4.308594 2.557014 
1 1 1  -17   18   15 o   96.355   1.4225   91.561   1.9046  106.353   4.4329   80.419   3.3393  103.071   2.1504   89.640   1.8626 13.43123 2.844918 
1 1 1  -17   18   16 o   86.717   1.3094   75.333   1.6023   73.424   3.2993   77.135   3.1150   85.645   1.9262   87.789   1.7741 -2.144318 2.618726 
1 1 1  -17   18   17 o  294.805   2.9770  869.867   12.326  933.479   26.954  816.266   22.711  304.607   4.4243  285.004   3.9844 19.60284 5.954000 
1 1 1  -17   18   18 o   89.492   2.3462   0.0000   0.0000  ?   ?    80.262   4.1994  ?   ?    89.492   2.3462      ?      ? 
1 1 1  -17   18   19 o   88.162   1.3828   75.934   1.6771   93.469   4.0796   63.695   2.8477   96.576   2.1121   79.748   1.7855 16.82766 2.765685 
1 1 1  -17   18   20 f   54.347   1.4051   29.651   1.0743   30.545   2.0521   28.668   2.2548   55.215   1.8583   53.478   2.1082 1.737831 2.810287 
1 1 1  -17   18   21 o   46.554   1.2083   21.800   0.7910   24.327   1.5759   19.252   1.5882   49.280   1.5990   43.829   1.8119 5.451286 2.416511 
1 1 1  -17   18   22 o  119.584   1.8116  143.588   2.9672  142.909   5.1732  144.501   6.9581  119.336   2.1675  119.832   2.9033 -0.4964752 3.623125 
1 1 1  -17   18   23 o   73.382   1.3829   54.333   1.3858   56.101   2.4330   51.994   3.2195   74.814   1.6260   71.949   2.2373 2.864708 2.765782 
1 1 1  -17   18   24 o   15.022   2.9187   2.2914   0.7245   3.6157   1.2196   0.3533   1.7848   18.623   3.4006   11.420   4.7447 7.203109 5.837499 
1 1 1  -17   18   25 o   10.762   3.2061   0.2180   0.7764   0.0000   1.2595   0.5683   2.0244   9.1447   3.9007   12.380   5.0894 -3.235176 6.412270 
1 1 1  -17   18   26 o   52.200   1.5088   27.654   1.0209   28.490   1.6650   26.330   2.6388   53.296   1.5621   51.104   2.5818 2.191891 3.017597 
1 1 1  -17   18   27 o   88.811   1.4036   79.690   1.7126   82.102   3.0413   76.582   3.9199   90.427   1.6816   87.195   2.2478 3.231789 2.807193 
1 1 1  -17   18   28 o   41.081   1.8880   18.097   0.9674   21.292   1.6128   13.308   2.4177   46.024   1.7521   36.139   3.3450 9.884827 3.776081 
1 1 1  -17   18   29 o   17.489   3.4537   3.3029   0.8822   3.7724   1.4531   2.5774   2.2456   18.786   3.9880   16.192   5.6398 2.593887 6.907320 
1 1 1  -17   18   30 o   38.582   1.7243   15.114   0.8825   15.188   1.4684   15.004   2.2118   38.807   1.8920   38.357   2.8832 0.4497147 3.448538 
1 1 1  -17   18   31 o  100.490   1.7428  101.592   2.3871   95.705   4.0612  109.987   5.7907   97.235   2.0883  103.745   2.7908 -6.510185 3.485681 
1 1 1  -17   18   32 o   61.188   1.5184   38.264   1.2994   44.224   2.5774   32.204   2.6204   66.106   1.9494   56.269   2.3285 9.837276 3.036797 
1 1 1  -17   18   33 o   71.374   1.7962   51.522   1.6583   49.650   2.6450   54.669   4.4452   70.017   1.8888   72.732   3.0559 -2.715759 3.592480 
1 1 1  -17   18   34 o   54.325   1.4666   30.467   1.0841   33.021   1.9323   27.203   2.4699   57.118   1.6915   51.532   2.3965 5.586342 2.933296 
1 1 1  -17   18   35 o   19.693   3.8162   4.3315   0.9411   4.0335   1.3363   5.0411   3.1826   19.226   3.6083   20.161   6.7256 -0.9342651 7.632393 
1 1 1  -17   18   36 o   22.241   3.4664   5.7530   1.0612   5.4927   2.1535   6.0058   2.0920   21.634   5.0618   22.849   4.7371 -1.214674 6.932707 
1 1 1  -17   18   37 o   30.021   2.0392   9.4863   0.8632   10.356   1.7357   8.6262   1.7172   31.453   2.7592   28.589   3.0034 2.864273 4.078377 
1 1 1  -17   18   38 o   34.308   2.1685   12.675   1.0066   13.446   1.7695   11.658   2.3347   35.909   2.4638   32.707   3.5691 3.201454 4.336941 
1 1 1  -17   18   39 o   16.396   3.7862   3.3717   1.0227   3.7571   1.8371   2.8877   2.3071   17.399   5.0080   15.392   5.6800 2.007869 7.572478 
1 1 1  -17   18   40 o   31.700   5.4169   14.416   1.9384   12.349   2.6665   19.919   7.0994   32.854   4.0580   30.545   10.045 2.309757 10.83378 
1 1 1  -17   19    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   19    5 o   60.174   1.7434   0.0000   0.0000  ?   ?    36.225   2.0982  ?   ?    60.174   1.7434      ?      ? 
1 1 1  -17   19    6 o  224.178   3.0254  500.924   9.0218  518.455   22.834  489.474   14.915  227.292   5.0231  221.063   3.3734 6.228760 6.050707 
1 1 1  -17   19    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   19    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   19    9 o   81.749   1.6902   63.266   1.5263   76.336   5.3729   58.079   2.1320   87.301   3.0772   76.197   1.3990 11.10408 3.380310 
1 1 1  -17   19   10 o  182.799   2.2568  332.263   5.1839  343.790   14.524  325.865   8.0609  185.161   3.9221  180.437   2.2337 4.724167 4.513582 
1 1 1  -17   19   11 o  119.416   1.4739  142.769   2.4841  141.275   5.1364  144.169   4.8107  118.807   2.1616  120.025   2.0041 -1.218010 2.947704 
1 1 1  -17   19   12 o   18.878   2.7396   3.5192   0.6060   4.0305   1.9231   3.2840   0.8847   19.644   4.9046   18.111   2.4425 1.532749 5.479113 
1 1 1  -17   19   13 o  154.501   1.7708  238.462   3.8408  246.829   8.3466  231.331   7.1147  156.993   2.6583  152.010   2.3402 4.983673 3.541625 
1 1 1  -17   19   14 o   89.724   1.2997   79.419   1.6142   90.406   3.7970   71.295   2.8078   95.038   1.9976   84.409   1.6632 10.62877 2.599372 
1 1 1  -17   19   15 o   76.796   1.3440   57.692   1.3862   66.398   3.5451   52.101   2.2764   81.434   2.1767   72.157   1.5774 9.276840 2.688095 
1 1 1  -17   19   16 o  243.127   2.9165  593.105   9.5771  599.780   23.277  588.438   16.272  244.082   4.7682  242.172   3.3597 1.909592 5.832924 
1 1 1  -17   19   17 f   45.377   1.8482   0.0000   0.0000  ?   ?    20.616   1.6773  ?   ?    45.377   1.8482      ?      ? 
1 1 1  -17   19   18 o  202.232   2.2276  407.821   6.3248  458.975   13.944  365.356   11.575  213.721   3.2622  190.744   3.0342 22.97664 4.455139 
1 1 1  -17   19   19 o   84.870   1.9709   72.174   3.3454   72.174   3.3454  ?   ?    84.870   1.9709  ?   ?       ?      ? 
1 1 1  -17   19   20 o   79.101   1.3729   62.777   1.5234   61.864   3.2717   63.572   2.8508   78.549   2.0826   79.653   1.7895 -1.104729 2.745811 
1 1 1  -17   19   21 o   61.602   1.3070   37.870   1.0861   37.091   1.8340   39.002   2.6634   60.853   1.5069   62.350   2.1359 -1.496696 2.613935 
1 1 1  -17   19   22 o   76.039   1.5005   57.295   1.5361   54.070   2.5590   62.137   3.8431   73.442   1.7422   78.637   2.4436 -5.194679 3.001029 
1 1 1  -17   19   23 o  109.377   1.7229  119.516   2.4787  116.788   4.0397  123.848   6.4143  107.894   1.8721  110.859   2.8930 -2.965103 3.445881 
1 1 1  -17   19   24 o   77.286   1.3597   60.583   1.4626   67.876   2.7894   52.543   3.0751   82.260   1.6955   72.312   2.1263 9.948257 2.719473 
1 1 1  -17   19   25 o   76.184   1.4516   59.648   1.4672   65.480   2.5252   51.560   3.5021   80.807   1.5625   71.561   2.4469 9.245987 2.903246 
1 1 1  -17   19   26 o   91.614   1.6334   85.236   1.9743   87.945   3.2901   81.171   4.9367   93.586   1.7578   89.641   2.7536 3.944283 3.266815 
1 1 1  -17   19   27 o   24.740   2.6565   6.2413   0.8211   5.9382   1.2995   6.7615   2.2303   24.237   2.6807   25.242   4.5870 -1.005020 5.312927 
1 1 1  -17   19   28 o   7.8146   2.5112  -0.7984   0.5787  -1.3670   0.9800   0.0215   1.4131   5.9754   2.8649   9.6538   4.1252 -3.678381 5.022433 
1 1 1  -17   19   29 o   62.809   1.7462   40.996   1.4078   44.378   2.3194   35.773   3.5819   66.396   1.7466   59.222   3.0242 7.173977 3.492319 
1 1 1  -17   19   30 o   73.992   1.6273   54.986   1.5922   53.090   2.6051   57.966   4.0950   72.562   1.7950   75.422   2.7147 -2.859795 3.254502 
1 1 1  -17   19   31 o   9.5692   2.9465  -0.2007   0.6661   0.5683   0.9155  -2.2548   2.4453   9.0781   3.5220   10.060   4.7246 -0.9823112 5.892932 
1 1 1  -17   19   32 o   13.202   3.1827   0.6067   0.9703   3.2102   1.5452  -3.7878   2.6081   17.049   4.4750   9.3548   4.5268 7.694180 6.365336 
1 1 1  -17   19   33 f   35.448   2.5384   12.767   1.1270   11.717   1.7234   14.752   3.2563   33.817   2.5481   37.080   4.3910 -3.262829 5.076785 
1 1 1  -17   19   34 o   29.676   2.0606   8.7615   0.8325   6.4666   1.3763   12.276   2.1074   25.017   2.7506   34.334   3.0689 -9.316820 4.121171 
1 1 1  -17   19   35 o   16.526   3.8726   2.6449   0.9660   1.1489   1.4469   5.6494   2.9061   11.622   4.4469   21.429   6.3415 -9.807558 7.745277 
1 1 1  -17   19   36 o   13.709   3.5416   1.8479   0.8677   1.0783   1.4561   2.9829   2.1473   11.380   4.4363   16.039   5.5218 -4.659742 7.083194 
1 1 1  -17   19   37 o   29.527   3.3262   9.1780   1.0438   7.8459   1.4500   12.601   3.7263   27.398   2.6461   31.656   6.1036 -4.257551 6.652480 
1 1 1  -17   19   38 o   13.471   3.6874   1.5030   0.9962   2.2886   1.4193  -0.3471   3.3423   14.092   4.4829   12.851   5.8558 1.240999 7.374743 
1 1 1  -17   19   39 o   25.492   2.2996   7.0408   0.8282   6.5802   1.6189   7.5233   1.6957   24.617   3.2883   26.367   3.2156 -1.750660 4.599239 
1 1 1  -17   20    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   20    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   20    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   20    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   20    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   20    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   20    7 o   69.252   1.7696   46.579   1.2351   51.152   4.7339   44.965   1.6712   71.456   3.3125   67.047   1.2463 4.408638 3.539182 
1 1 1  -17   20    8 o  253.230   3.1917  639.267   9.6993  656.695   29.061  630.537   14.558  255.540   5.6862  250.921   2.9010 4.619598 6.383457 
1 1 1  -17   20    9 o   63.321   1.6883   37.678   1.0476   45.466   4.2670   35.144   1.3885   67.366   3.1670   59.275   1.1713 8.091812 3.376662 
1 1 1  -17   20   10 o  327.550   3.8083  1061.29   14.858  1131.89   45.509  1027.07   22.060  334.979   6.7927  320.121   3.4456 14.85880 7.616651 
1 1 1  -17   20   11 f   44.495   1.2396   19.694   0.7211   20.318   1.8862   19.308   1.1674   45.056   2.0932   43.933   1.3286 1.123707 2.479199 
1 1 1  -17   20   12 o   36.608   1.4881   13.222   0.6913   14.137   1.9261   12.709   1.0783   37.574   2.5631   35.641   1.5127 1.933025 2.976213 
1 1 1  -17   20   13 o  163.551   1.7903  267.182   4.1218  280.409   8.8474  255.645   7.7169  167.320   2.6438  159.782   2.4148 7.537628 3.580675 
1 1 1  -17   20   14 f  182.560   1.9175  331.957   4.9151  363.224   10.801  305.848   9.0194  190.386   2.8366  174.734   2.5809 15.65155 3.835038 
1 1 1  -17   20   15 o  161.851   1.8236  262.535   4.1719  258.223   8.4511  266.738   8.2391  160.532   2.6322  163.171   2.5247 -2.638596 3.647268 
1 1 1  -17   20   16 o   68.820   1.5375   46.325   1.4458   55.105   3.5697   40.348   2.4299   74.160   2.4067   63.480   1.9139 10.67995 3.074971 
1 1 1  -17   20   17 o  239.436   2.4203  575.396   8.1854  613.235   17.007  540.284   15.781  247.008   3.4425  231.865   3.4030 15.14377 4.840610 
1 1 1  -17   20   18 o   93.396   1.4970   86.143   1.9374   98.820   4.5466   76.729   3.3761   99.279   2.2898   87.514   1.9289 11.76448 2.993966 
1 1 1  -17   20   19 o  114.906   1.5340  131.545   2.4702  143.389   5.4804  121.826   4.4974  119.567   2.2918  110.245   2.0397 9.322128 3.068026 
1 1 1  -17   20   20 o   88.682   1.4521   78.815   1.8086   79.740   3.8953   78.013   3.3761   89.150   2.1847   88.213   1.9136 0.9365158 2.904272 
1 1 1  -17   20   21 o   65.598   1.3557   43.600   1.2051   45.988   2.1043   40.400   2.8201   67.753   1.5529   63.443   2.2226 4.310032 2.711344 
1 1 1  -17   20   22 o   50.092   1.4590   25.676   0.9940   35.181   2.0644   16.850   1.9169   59.234   1.7426   40.950   2.3406 18.28397 2.917993 
1 1 1  -17   20   23 o  109.536   1.7224  121.263   2.5751  124.579   4.5097  116.850   6.0027  111.389   2.0243  107.683   2.7872 3.705559 3.444738 
1 1 1  -17   20   24 o   34.211   1.5999   11.789   0.7699   12.076   1.4653   11.471   1.6220   34.663   2.1137   33.758   2.4024 0.9045639 3.199891 
1 1 1  -17   20   25 o   35.817   1.7915   12.599   0.8086   11.763   1.2442   14.153   2.3101   34.229   1.8174   37.406   3.0880 -3.176899 3.583097 
1 1 1  -17   20   26 o  106.684   1.7997  112.041   2.3102  106.313   3.4376  123.780   7.0441  102.905   1.6703  110.463   3.1885 -7.558037 3.599448 
1 1 1  -17   20   27 o   19.766   2.5681   4.6038   0.6722   7.1086   1.2227   1.5452   1.4930   26.547   2.3028   12.985   4.5911 13.56208 5.136239 
1 1 1  -17   20   28 o   45.559   1.8125   21.512   1.0825   23.449   1.8309   18.712   2.6481   48.256   1.8971   42.863   3.0890 5.393276 3.625048 
1 1 1  -17   20   29 o   10.427   2.9689   0.4670   0.6120  -0.0614   0.9462   1.4346   1.7326   7.7647   3.3482   13.090   4.9039 -5.325464 5.937896 
1 1 1  -17   20   30 o   77.593   1.6079   60.958   1.6544   60.518   2.7402   61.627   4.1748   77.458   1.7689   77.728   2.6855 -0.2705078 3.215743 
1 1 1  -17   20   31 o  101.474   1.6037  105.345   2.2096  109.587   3.8554   99.649   5.1763  104.145   1.8510   98.803   2.6195 5.341866 3.207469 
1 1 1  -17   20   32 o   56.283   1.8441   31.415   1.3802   27.577   2.2241   37.690   3.6372   52.107   2.1342   60.458   3.0081 -8.350826 3.688262 
1 1 1  -17   20   33 o   52.317   1.7628   27.369   1.2332   24.558   2.0122   31.820   3.1857   49.141   2.0473   55.493   2.8704 -6.351505 3.525689 
1 1 1  -17   20   34 o   9.9215   3.0613  -0.2563   0.8361   0.5837   1.4531  -1.3947   1.9692   10.514   4.3152   9.3289   4.3433 1.185027 6.122565 
1 1 1  -17   20   35 o   15.507   3.8589   2.3395   1.1455   3.5942   1.8309   0.2427   3.0597   17.617   4.9770   13.398   5.8985 4.218906 7.717734 
1 1 1  -17   20   36 o   57.040   2.0966   34.692   1.5762   36.698   2.6634   31.783   3.8615   59.703   2.2306   54.376   3.5507 5.326443 4.193202 
1 1 1  -17   20   37 o   15.886   3.5421   3.0287   0.9077   3.5144   1.6220   2.4115   2.0613   17.181   4.6196   14.590   5.3708 2.590565 7.084198 
1 1 1  -17   20   38 o   12.588   3.7898   1.0643   1.0317   0.8172   1.5329   1.5729   3.1549   10.853   4.4397   14.322   6.1433 -3.468696 7.579635 
1 1 1  -17   20   39 o   18.192   3.7762   3.8991   1.3759   7.0625   2.2794  -0.9185   3.4714   24.077   4.9037   12.307   5.7440 11.77052 7.552484 
1 1 1  -17   21    1 o  196.350   1.9012  386.193   5.2743  396.251   10.402  375.847   10.700  198.951   2.6142  193.748   2.7613 5.202377 3.802417 
1 1 1  -17   21    2 o  123.861   1.4406  153.693   2.5190  164.423   5.0442  142.989   5.0319  128.187   1.9675  119.535   2.1048 8.651924 2.881190 
1 1 1  -17   21    3 o   96.238   1.2976   91.933   1.7524   81.853   3.1979  104.153   3.8769   90.450   1.7678  102.025   1.8999 -11.57557 2.595173 
1 1 1  -17   21    4 o  184.520   2.4264  336.562   5.0783  353.397   16.564  329.118   7.3236  187.686   4.4128  181.355   2.0191 6.330704 4.852768 
1 1 1  -17   21    5 o  132.409   1.7486  177.725   2.9040  167.587   7.9165  183.598   4.5865  129.352   3.0601  135.465   1.6929 -6.113235 3.497123 
1 1 1  -17   21    6 o   17.691   2.9454   3.0335   0.5498   3.4253   2.1627   2.9000   0.7373   18.361   5.4782   17.022   2.1656 1.338455 5.890760 
1 1 1  -17   21    7 o   46.005   2.0868   22.009   0.8102   19.781   3.5758   22.662   1.0476   44.410   4.0259   47.600   1.1004 -3.189552 4.173576 
1 1 1  -17   21    8 o  223.201   2.9803  486.767   7.4297  534.042   25.055  466.839   10.562  230.458   5.4360  215.944   2.4454 14.51405 5.960688 
1 1 1  -17   21    9 o   90.335   1.7712   78.293   1.7517   90.344   6.1563   73.501   2.4484   94.954   3.2417   85.716   1.4282 9.238380 3.542380 
1 1 1  -17   21   10 f  190.877   2.4563  364.490   5.6640  367.463   16.712  362.966   8.5678  191.332   4.3672  190.421   2.2497 0.9111938 4.912577 
1 1 1  -17   21   11 o   98.382   1.2936   95.923   1.7647  105.047   4.0919   89.005   3.1027  102.449   1.9970   94.316   1.6449 8.133789 2.587222 
1 1 1  -17   21   12 o   94.844   1.3348   90.447   1.7711   84.670   3.7755   95.551   3.3362   91.972   2.0525   97.717   1.7071 -5.745811 2.669632 
1 1 1  -17   21   13 o  156.708   1.7501  245.439   3.8582  254.702   8.2913  237.376   7.2161  159.455   2.5999  153.961   2.3435 5.493744 3.500206 
1 1 1  -17   21   14 o   12.811   2.8169   1.5753   0.5548   0.8571   1.6159   1.9507   0.8448   11.945   4.6700   13.676   3.1512 -1.731151 5.633728 
1 1 1  -17   21   15 o   72.739   1.6551   49.918   1.5219   65.037   4.5066   42.209   2.2979   80.542   2.7977   64.935   1.7693 15.60697 3.310220 
1 1 1  -17   21   16 f   45.005   1.8839   0.0000   0.0000  ?   ?    20.284   1.6957  ?   ?    45.005   1.8839      ?      ? 
1 1 1  -17   21   17 o   51.953   1.4457   27.175   1.0146   26.296   2.4299   27.805   1.7418   51.210   2.3725   52.695   1.6527 -1.485085 2.891435 
1 1 1  -17   21   18 o   99.700   1.5389   99.290   2.1604  106.654   4.6479   92.894   4.0366  103.132   2.2534   96.268   2.0966 6.864548 3.077873 
1 1 1  -17   21   19 o   40.952   1.5336   16.805   0.8578   16.936   2.0275   16.709   1.4868   41.071   2.4683   40.832   1.8207 0.2395287 3.067147 
1 1 1  -17   21   20 o   76.967   1.3733   59.175   1.4863   63.087   3.2225   55.827   2.7587   79.308   2.0316   74.625   1.8483 4.683052 2.746620 
1 1 1  -17   21   21 o   99.533   1.5100  100.299   2.0894  108.856   3.9045   90.449   4.4943  104.182   1.8739   94.883   2.3683 9.298737 3.020022 
1 1 1  -17   21   22 o   85.466   1.5990   72.901   1.8312   70.825   3.0536   76.010   4.5742   84.028   1.8170   86.903   2.6318 -2.875267 3.198078 
1 1 1  -17   21   23 o   12.278   3.1446   1.2807   0.6917   1.2687   1.2165   1.2964   1.6036   11.835   4.1482   12.722   4.7273 -0.8863993 6.289266 
1 1 1  -17   21   24 o   35.078   1.7890   12.098   0.8359   10.955   1.3578   13.928   2.1750   33.018   2.0562   37.139   2.9282 -4.120796 3.577990 
1 1 1  -17   21   25 o   80.163   1.4955   64.319   1.6094   62.911   2.6972   66.401   3.9905   79.164   1.7036   81.162   2.4584 -1.997505 2.990939 
1 1 1  -17   21   26 o   37.964   1.5541   14.487   0.8177   19.252   1.7818   10.445   1.5114   43.742   2.0367   32.186   2.3479 11.55588 3.108189 
1 1 1  -17   21   27 o   74.436   1.5004   55.736   1.5013   55.201   2.5313   56.516   3.6895   74.103   1.7080   74.769   2.4673 -0.6655884 3.000757 
1 1 1  -17   21   28 o   34.699   1.8484   12.097   0.8796   11.409   1.5145   13.050   2.0982   33.598   2.2539   35.801   2.9303 -2.203144 3.696856 
1 1 1  -17   21   29 o   31.178   2.5070   10.450   0.9400   11.498   1.4776   8.6170   2.5835   33.710   2.1917   28.645   4.5096 5.065250 5.013956 
1 1 1  -17   21   30 o   54.049   1.4598   29.277   1.0825   27.583   1.8647   31.620   2.5805   52.286   1.7832   55.812   2.3117 -3.526554 2.919566 
1 1 1  -17   21   31 o   30.827   2.7267   9.5686   1.1026   8.2360   1.7418   11.867   3.0044   28.272   3.0805   33.382   4.5000 -5.110676 5.453384 
1 1 1  -17   21   32 o   22.462   3.6735   5.7625   1.0393   6.1809   1.5698   4.9428   3.0751   24.408   3.2157   20.516   6.6060 3.892370 7.347098 
1 1 1  -17   21   33 o   35.421   1.9594   12.706   0.9642   10.009   1.6896   16.291   2.2456   31.152   2.7119   39.690   2.8290 -8.538647 3.918850 
1 1 1  -17   21   34 o   46.221   2.0222   21.821   1.1799   20.782   1.8340   23.694   3.3085   45.141   2.0314   47.302   3.4972 -2.161671 4.044419 
1 1 1  -17   21   35 o   19.876   3.8220   4.6245   1.0207   4.5251   1.5483   4.8169   2.9952   20.155   3.9826   19.597   6.5246 0.5582829 7.644063 
1 1 1  -17   21   36 o   10.506   3.4286  -1.2025   1.0499  -2.5129   1.6589   1.0568   2.8600   7.3395   3.5670   13.673   5.8564 -6.333120 6.857219 
1 1 1  -17   21   37 o   19.363   3.5953   4.4686   0.9485   3.9045   1.5421   5.3699   2.4637   18.288   4.2864   20.438   5.7732 -2.150261 7.190539 
1 1 1  -17   21   38 o   23.982   4.0721   6.6976   1.1707   4.9551   1.6896   10.629   3.8123   20.587   4.2486   27.377   6.9483 -6.790051 8.144288 
1 1 1  -17   21   39 o   16.154   4.3468   3.3499   1.3267   2.8047   2.2303   4.1503   3.2747   15.072   5.5801   17.235   6.6665 -2.162848 8.693683 
1 1 1  -17   22    1 o  137.816   1.5372  189.996   2.9935  178.071   5.8460  202.509   6.1348  133.385   2.1914  142.246   2.1564 -8.860428 3.074455 
1 1 1  -17   22    2 o  156.294   1.6463  243.251   3.6220  217.282   6.7461  273.359   7.8213  147.335   2.2894  165.252   2.3665 -17.91678 3.292633 
1 1 1  -17   22    3 o  207.201   2.7787  422.326   7.3794  463.131   20.367  399.142   11.572  214.768   4.7417  199.633   2.8984 15.13443 5.557370 
1 1 1  -17   22    4 o  110.811   1.8031  117.036   2.0865  136.796   7.8059  109.827   2.8477  116.841   3.3404  104.781   1.3589 12.05999 3.606252 
1 1 1  -17   22    5 o   52.410   2.0088   28.922   0.8934   25.046   3.8738   30.084   1.1612   49.976   3.8756   54.843   1.0587 -4.866795 4.017606 
1 1 1  -17   22    6 o   55.904   1.6815   31.575   0.9270   30.680   3.5113   31.897   1.2595   55.337   3.1726   56.470   1.1152 -1.133236 3.362928 
1 1 1  -17   22    7 o   81.303   1.5447   67.104   1.4749   63.461   4.4390   68.917   2.2088   79.603   2.7882   83.002   1.3305 -3.398895 3.089420 
1 1 1  -17   22    8 o  124.131   1.8609  152.984   2.7300  158.150   8.3804  150.488   4.0489  125.621   3.3356  122.641   1.6507 2.979950 3.721702 
1 1 1  -17   22    9 o  143.811   2.0610  211.641   3.5723  193.385   10.239  221.423   5.4866  138.871   3.6865  148.751   1.8442 -9.880554 4.122066 
1 1 1  -17   22   10 o   83.999   2.9495   70.693   4.9551   70.693   4.9551  ?   ?    83.999   2.9495  ?   ?       ?      ? 
1 1 1  -17   22   11 o  107.484   1.4117  116.163   2.1289  107.145   4.4452  124.453   4.0858  103.454   2.1484  111.514   1.8320 -8.059753 2.823401 
1 1 1  -17   22   12 o  162.619   1.8492  264.552   4.2435  274.732   8.9119  255.298   8.1009  165.593   2.6909  159.646   2.5371 5.947281 3.698373 
1 1 1  -17   22   13 f  106.469   1.4640  112.807   2.1601  119.396   4.9736  107.747   3.8185  109.187   2.2775  103.751   1.8402 5.436249 2.928077 
1 1 1  -17   22   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   22   15 o   39.555   1.8484   0.0000   0.0000  ?   ?    15.667   1.4623  ?   ?    39.555   1.8484      ?      ? 
1 1 1  -17   22   16 o   92.190   1.4242   84.888   1.8517   92.756   3.9291   77.875   3.5021   96.215   2.0418   88.164   1.9861 8.050331 2.848452 
1 1 1  -17   22   17 o   72.770   1.3063   52.512   1.3272   59.093   3.0136   47.333   2.3716   76.794   1.9621   68.746   1.7249 8.048782 2.612525 
1 1 1  -17   22   18 o  139.957   1.8198  196.845   3.5784  194.156   7.6247  199.222   6.7430  139.017   2.7424  140.896   2.3929 -1.879791 3.639582 
1 1 1  -17   22   19 o   16.913   2.9649   2.9021   0.6854   3.9137   1.6988   2.2180   1.1489   19.268   4.4879   14.559   3.8759 4.708120 5.929891 
1 1 1  -17   22   20 o   33.830   1.6935   11.080   0.7707   17.572   1.9139   6.7031   1.2902   41.833   2.2875   25.827   2.4979 16.00568 3.387033 
1 1 1  -17   22   21 o  111.926   1.7343  127.968   2.5095  134.643   4.1134  117.525   6.4358  115.872   1.7750  107.980   2.9801 7.891945 3.468652 
1 1 1  -17   22   22 o  120.385   1.7081  147.469   2.8290  159.947   5.1487  132.253   6.2792  126.204   2.0398  114.566   2.7404 11.63808 3.416234 
1 1 1  -17   22   23 o  149.964   1.9971  228.511   3.9158  234.074   6.4389  219.878   9.9932  152.608   2.1096  147.321   3.3916 5.287643 3.994218 
1 1 1  -17   22   24 o   59.297   1.4256   35.576   1.1726   37.669   2.1535   33.073   2.5743   61.260   1.7577   57.334   2.2450 3.926205 2.851238 
1 1 1  -17   22   25 o   27.461   2.4394   8.3177   0.8143   10.457   1.4223   5.4528   1.9046   32.226   2.2068   22.696   4.3511 9.530022 4.878770 
1 1 1  -17   22   26 f   21.753   2.8867   4.8639   0.8302   4.4636   1.3885   5.4589   2.0644   20.942   3.3153   22.564   4.7266 -1.622211 5.773339 
1 1 1  -17   22   27 o   41.007   1.8051   16.906   1.0287   15.938   1.8278   18.152   2.3531   39.721   2.3009   42.293   2.7820 -2.572323 3.610154 
1 1 1  -17   22   28 o   30.977   2.5761   10.058   0.9772   10.488   1.5237   9.2897   2.7249   32.179   2.3675   29.774   4.5759 2.405182 5.152118 
1 1 1  -17   22   29 o   27.212   2.2722   7.5992   0.8693   6.4051   1.6527   8.9242   1.8340   24.938   3.3137   29.487   3.1098 -4.549313 4.544440 
1 1 1  -17   22   30 o   25.178   3.1383   7.1312   0.9258   7.8950   1.4438   5.7661   2.5805   27.823   2.5947   22.532   5.7153 5.291618 6.276653 
1 1 1  -17   22   31 o   38.463   2.2663   15.407   1.1064   15.719   1.7664   14.884   2.9614   39.315   2.2464   37.611   3.9369 1.703983 4.532696 
1 1 1  -17   22   32 o   39.598   1.7733   15.874   0.9776   14.220   1.7295   18.023   2.2487   37.324   2.3170   41.873   2.6851 -4.549473 3.546585 
1 1 1  -17   22   33 o   24.738   3.3900   6.8273   1.1012   6.7615   1.8493   6.9243   2.7218   25.261   3.6604   24.214   5.7070 1.047342 6.779980 
1 1 1  -17   22   34 f   32.759   2.5939   10.923   1.0352   9.8304   1.5421   13.154   3.1488   30.902   2.4952   34.616   4.5482 -3.713692 5.187726 
1 1 1  -17   22   35 o   40.362   2.7628   18.173   1.3416   19.437   2.1012   15.941   3.7110   43.361   2.4230   37.363   4.9661 5.997555 5.525648 
1 1 1  -17   22   36 o   32.847   3.0996   11.842   1.2327   11.216   1.8647   13.062   3.6372   32.641   2.8564   33.054   5.5020 -0.4127998 6.199292 
1 1 1  -17   22   37 o   24.738   3.1902   6.8409   1.0282   5.4958   1.6835   8.9518   2.6419   22.049   3.9616   27.428   5.0014 -5.379698 6.380362 
1 1 1  -17   22   38 o   17.441   4.1674   3.6579   1.0261   3.0751   1.4223   5.1671   3.6833   16.081   4.3268   18.801   7.1237 -2.719824 8.334788 
1 1 1  -17   22   39 o   34.376   3.5447   14.023   1.6089   11.919   2.5805   17.507   4.2731   32.243   4.0017   36.510   5.8521 -4.267040 7.089454 
1 1 1  -17   23    1 o  139.581   1.4743  194.998   2.9096  195.579   5.7569  194.405   5.8829  139.793   2.0591  139.370   2.1105 0.4228821 2.948587 
1 1 1  -17   23    2 o  107.355   1.2368  115.085   1.8740  122.201   3.9414  108.635   3.5727  110.511   1.7832  104.199   1.7144 6.312103 2.473677 
1 1 1  -17   23    3 o  114.470   1.7746  126.384   2.1763  142.872   7.8121  120.017   3.0167  119.407   3.2712  109.532   1.3771 9.874809 3.549240 
1 1 1  -17   23    4 o  124.317   2.0960  143.684   2.8155  183.020   10.350  128.984   3.8676  135.094   3.8305  113.539   1.7032 21.55499 4.192090 
1 1 1  -17   23    5 o  131.944   1.9229  182.270   3.1021  148.537   8.3558  202.187   4.9336  121.737   3.4319  142.151   1.7354 -20.41425 3.845728 
1 1 1  -17   23    6 o   75.263   1.6843   54.541   1.2709   61.477   4.9398   52.138   1.7111   78.330   3.1532   72.197   1.1850 6.133514 3.368504 
1 1 1  -17   23    7 o  119.208   1.9634  139.983   2.6074  148.381   8.7337  136.409   3.7171  121.652   3.5896  116.764   1.5917 4.887596 3.926706 
1 1 1  -17   23    8 o  122.450   1.9781  154.228   2.8320  138.787   8.4326  162.036   4.2639  117.646   3.5839  127.255   1.6754 -9.609009 3.956156 
1 1 1  -17   23    9 o  218.311   2.7181  472.166   7.0917  496.665   21.535  460.136   10.574  222.263   4.8444  214.358   2.4664 7.904297 5.436132 
1 1 1  -17   23   10 o   22.971   2.3135   5.9498   0.5173   4.2025   1.7172   6.7031   0.7404   20.059   4.4005   25.884   1.4301 -5.824873 4.627088 
1 1 1  -17   23   11 o  144.607   1.7327  207.039   3.4384  226.566   8.2268  193.017   5.9075  150.369   2.7355  138.846   2.1273 11.52364 3.465364 
1 1 1  -17   23   12 o   78.326   1.6075   64.167   1.6390   48.857   3.8615   75.457   2.8477   69.820   2.7653   86.832   1.6398 -17.01248 3.214976 
1 1 1  -17   23   13 o  148.956   1.8529  218.936   3.7715  245.465   9.1853  200.454   6.3990  156.451   2.9355  141.462   2.2617 14.98828 3.705763 
1 1 1  -17   23   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   23   15 o   43.268   1.5751   19.242   0.8664   16.945   2.2548   20.675   1.4070   41.092   2.7437   45.444   1.5480 -4.351833 3.150260 
1 1 1  -17   23   16 o   92.679   1.4802   86.023   1.9372   88.169   4.0274   84.034   3.7325   93.787   2.1471   91.572   2.0380 2.214767 2.960324 
1 1 1  -17   23   17 o  109.599   1.5161  120.472   2.3491  118.659   4.7432  122.250   4.6541  108.777   2.1802  110.421   2.1074 -1.644012 3.032265 
1 1 1  -17   23   18 o   85.774   1.4738   73.871   1.7713   72.816   3.8246   74.782   3.2993   85.182   2.2450   86.366   1.9101 -1.184334 2.947611 
1 1 1  -17   23   19 o   34.827   1.7028   12.019   0.8063   13.203   1.9784   11.204   1.3609   36.235   2.7299   33.419   2.0361 2.815197 3.405616 
1 1 1  -17   23   20 o   74.684   1.3185   55.234   1.3766   66.281   3.1150   46.485   2.4668   81.284   1.9161   68.083   1.8116 13.20064 2.636945 
1 1 1  -17   23   21 o   77.425   1.5272   59.995   1.6590   72.465   3.5574   49.097   3.1089   84.947   2.0939   69.902   2.2237 15.04465 3.054375 
1 1 1  -17   23   22 f   71.274   1.4655   51.195   1.4003   51.871   2.3685   50.218   3.4253   71.913   1.6468   70.635   2.4246 1.278366 2.930994 
1 1 1  -17   23   23 o   84.206   1.4650   71.720   1.6350   73.553   2.7341   68.994   4.0673   85.637   1.5963   82.775   2.4569 2.862144 2.929904 
1 1 1  -17   23   24 o   43.665   1.6940   19.234   1.0164   19.366   1.7910   19.062   2.3501   43.884   2.0406   43.446   2.7046 0.4376106 3.388045 
1 1 1  -17   23   25 o   60.795   1.4361   37.048   1.1762   36.406   1.9845   37.982   2.8877   60.215   1.6479   61.375   2.3525 -1.160110 2.872219 
1 1 1  -17   23   26 o   46.603   1.7209   22.118   1.0614   22.785   1.7756   21.126   2.6388   47.585   1.8657   45.621   2.8921 1.963867 3.441730 
1 1 1  -17   23   27 o   38.574   2.0385   14.603   1.0762   11.081   1.8002   19.839   2.6757   33.031   2.7250   44.117   3.0325 -11.08582 4.076984 
1 1 1  -17   23   28 o   30.126   2.3502   9.3882   0.9136   9.6184   1.4838   9.0194   2.3777   30.797   2.4090   29.454   4.0363 1.342615 4.700499 
1 1 1  -17   23   29 o   14.116   3.7331   1.7302   0.9477   1.5514   1.5237   2.0244   2.5068   12.900   4.6303   15.333   5.8571 -2.432762 7.466274 
1 1 1  -17   23   30 o   55.194   1.7584   31.287   1.3269   32.726   2.3501   29.421   3.0474   56.825   2.0678   53.562   2.8448 3.262997 3.516885 
1 1 1  -17   23   31 o   17.550   3.5421   3.4329   0.9060   3.4990   1.5452   3.3393   2.1903   17.777   4.3709   17.323   5.5750 0.4542656 7.084164 
1 1 1  -17   23   32 o   49.689   2.1830   26.404   1.2614   27.924   1.9077   23.436   3.7233   52.483   1.8174   46.895   3.9698 5.588634 4.366055 
1 1 1  -17   23   33 o   13.868   3.7261   1.4051   1.0813   2.6266   1.6589  -0.8817   3.1058   15.296   4.8446   12.441   5.6625 2.855000 7.452130 
1 1 1  -17   23   34 o   21.304   3.9301   5.0847   1.0541   4.3223   1.5544   6.6908   3.2747   19.677   4.0861   22.930   6.7147 -3.252108 7.860267 
1 1 1  -17   23   35 o   11.510   3.6241  -0.2647   1.1758   0.6728   1.8647  -1.8647   3.1826   11.460   4.8105   11.560   5.4218 -0.9984493E-01 7.248229 
1 1 1  -17   23   36 o   16.295   3.7029   3.1354   0.9252   2.4299   1.5299   4.2148   2.3409   14.424   4.6610   18.166   5.7551 -3.741537 7.405775 
1 1 1  -17   23   37 o   45.772   1.9513   21.815   1.2310   19.725   2.1258   24.690   2.9245   43.467   2.4454   48.078   3.0414 -4.611752 3.902571 
1 1 1  -17   23   38 o   17.191   4.3305   3.1911   1.1127   1.2165   1.5729   7.9657   3.8031   11.591   4.5858   22.791   7.3473 -11.19972 8.660990 
1 1 1  -17   24    1 o  112.888   1.2913  127.329   2.0582  133.865   4.3039  121.338   3.9444  115.659   1.8606  110.117   1.7910 5.541985 2.582538 
1 1 1  -17   24    2 o  139.995   2.0741  192.957   3.5963  207.888   10.439  185.109   5.4866  143.991   3.6248  135.999   2.0171 7.992157 4.148230 
1 1 1  -17   24    3 o   74.191   1.4763   49.986   1.0697   66.374   4.4943   44.867   1.4039   81.406   2.7604   66.975   1.0481 14.43153 2.952699 
1 1 1  -17   24    4 o  140.598   2.0605  193.371   3.1410  209.486   10.964  186.900   4.4022  144.520   3.7932  136.675   1.6105 7.845749 4.120934 
1 1 1  -17   24    5 o  126.302   1.8504  151.249   2.5573  181.490   9.0962  139.423   3.5574  134.555   3.3801  118.049   1.5067 16.50619 3.700719 
1 1 1  -17   24    6 o   96.407   1.7810   91.234   2.0950   99.066   6.2362   87.272   3.1549   99.424   3.1361   93.390   1.6891 6.033752 3.562090 
1 1 1  -17   24    7 o   22.926   3.0058   4.2760   0.4653   7.4158   3.0228   3.7048   0.5499   26.609   5.8393   19.243   1.4288 7.365440 6.011528 
1 1 1  -17   24    8 o  161.726   2.3929  255.462   4.1952  279.143   14.681  245.987   5.8737  166.680   4.4040  156.772   1.8733 9.907333 4.785847 
1 1 1  -17   24    9 o  174.780   2.1255  312.313   4.7136  283.177   12.435  330.098   7.5909  167.977   3.7015  181.582   2.0902 -13.60503 4.250919 
1 1 1  -17   24   10 o  173.429   1.8498  302.083   4.4877  292.503   9.6983  310.333   8.3528  170.834   2.8385  176.024   2.3726 -5.189575 3.699528 
1 1 1  -17   24   11 o  153.934   1.7416  239.096   3.7476  213.998   7.8551  261.995   7.1670  146.127   2.6878  161.742   2.2156 -15.61551 3.483213 
1 1 1  -17   24   12 f  120.004   2.3320  138.734   3.4753  165.129   10.340  125.371   5.2347  128.145   4.0346  111.864   2.3398 16.28042 4.663986 
1 1 1  -17   24   13 o   28.793   1.7284   0.0000   0.0000  ?   ?    8.3005   0.9953  ?   ?    28.793   1.7284      ?      ? 
1 1 1  -17   24   14 o   28.287   1.9192   6.8927   0.6034   11.336   2.2825   5.2961   0.8202   33.577   3.3989   22.996   1.7834 10.58095 3.838362 
1 1 1  -17   24   15 o  126.226   1.6073  158.059   2.8048  173.645   6.5710  146.451   4.8937  131.562   2.4973  120.889   2.0240 10.67326 3.214534 
1 1 1  -17   24   16 o   93.017   1.4431   86.759   1.8748   86.443   4.1195   87.024   3.4406   92.841   2.2186   93.194   1.8460 -0.3524399 2.886134 
1 1 1  -17   24   17 o   8.1705   2.5589  -0.3924   0.5473   0.1137   1.4039  -0.7158   0.8970   9.8806   4.1620   6.4604   2.9783 3.420196 5.117897 
1 1 1  -17   24   18 o   94.732   1.4516   89.067   1.9047   98.187   4.4390   82.213   3.3362   98.906   2.2441   90.558   1.8420 8.347786 2.903261 
1 1 1  -17   24   19 o   71.720   1.4113   51.839   1.4219   47.164   2.9276   56.254   2.7648   68.545   2.1356   74.895   1.8458 -6.350807 2.822672 
1 1 1  -17   24   20 o   84.713   1.4663   71.353   1.7335   79.703   3.9383   64.788   3.0966   89.074   2.2107   80.352   1.9269 8.721497 2.932580 
1 1 1  -17   24   21 o   88.334   1.6933   78.500   2.1128   84.394   4.3069   72.825   4.1472   91.598   2.3510   85.070   2.4375 6.528259 3.386560 
1 1 1  -17   24   22 o   75.571   1.4107   56.659   1.4547   52.912   2.4730   62.011   3.5328   72.621   1.7027   78.521   2.2496 -5.900085 2.821301 
1 1 1  -17   24   23 o   57.437   1.3321   33.337   1.0218   34.188   1.7265   32.102   2.5037   58.390   1.4784   56.484   2.2163 1.906147 2.664107 
1 1 1  -17   24   24 o  127.962   1.8989  166.945   3.2053  172.757   5.3483  158.251   7.9995  131.045   2.0407  124.879   3.2029 6.165710 3.797734 
1 1 1  -17   24   25 o   64.870   1.5849   43.960   1.3345   49.809   2.2702   35.617   3.2379   70.425   1.6118   59.316   2.7294 11.10912 3.169760 
1 1 1  -17   24   26 o   48.779   1.6867   24.439   1.0855   25.977   1.8309   22.198   2.6665   50.809   1.8018   46.749   2.8519 4.059029 3.373383 
1 1 1  -17   24   27 o   55.768   1.4537   31.724   1.1131   33.961   2.0060   28.935   2.5006   58.078   1.7270   53.457   2.3389 4.620514 2.907388 
1 1 1  -17   24   28 o   14.414   3.4378   1.5900   0.8270   0.1106   1.2872   4.2486   2.3132   9.3225   3.9589   19.505   5.6215 -10.18286 6.875618 
1 1 1  -17   24   29 o   14.459   3.5454   1.9459   0.8894   2.5713   1.3640   0.7741   2.5559   15.384   4.2796   13.534   5.6538 1.849561 7.090859 
1 1 1  -17   24   30 o   13.580   3.6427   1.3225   1.0066   2.3040   1.6005  -0.3410   2.7126   14.713   4.7687   12.447   5.5079 2.265974 7.285420 
1 1 1  -17   24   31 o   8.6236   3.0231  -2.2253   0.7935  -2.6173   1.0936  -1.1889   2.8907   5.3252   2.6468   11.922   5.4362 -6.596849 6.046291 
1 1 1  -17   24   32 o   33.758   2.5914   12.128   1.0869   12.325   1.7050   11.781   2.9983   34.652   2.4601   32.864   4.5617 1.788357 5.182755 
1 1 1  -17   24   33 o   36.817   2.7564   14.758   1.2454   15.406   1.9569   13.624   3.4253   38.665   2.5305   34.968   4.8977 3.697514 5.512825 
1 1 1  -17   24   34 o   9.1464   3.0247  -1.1832   0.8805  -1.6097   1.4408  -0.5130   2.2641   7.4071   3.5327   10.886   4.9107 -3.478516 6.049385 
1 1 1  -17   24   35 o   42.078   2.1456   18.141   1.1992   15.882   1.9323   21.836   3.1611   39.119   2.4698   45.038   3.5093 -5.919781 4.291297 
1 1 1  -17   24   36 o   31.314   2.5509   10.595   1.1132   9.5785   1.9814   11.898   2.5405   29.816   3.3228   32.811   3.8714 -2.995386 5.101860 
1 1 1  -17   24   37 o   22.254   4.0659   6.5059   1.2731   6.9611   1.9722   5.6771   3.5912   24.893   3.9613   19.614   7.1017 5.278992 8.131800 
1 1 1  -17   24   38 o   20.150   4.8590   6.0265   1.6385   5.1855   2.9338   7.0902   3.7110   19.033   6.4573   21.268   7.2625 -2.234976 9.718086 
1 1 1  -17   25    1 o  121.935   1.3179  148.803   2.2725  147.748   4.5466  149.858   4.5435  121.502   1.8710  122.368   1.8565 -0.8654861 2.635740 
1 1 1  -17   25    2 o  103.780   1.9588  107.028   1.9697  109.683   7.7414  106.122   2.6419  104.563   3.7018  102.996   1.2825 1.567360 3.917673 
1 1 1  -17   25    3 f   12.510   3.0780   1.0825   0.3048   0.2120   2.8723   1.1858   0.3410   14.134   5.9535   10.886   1.5662 3.247767 6.156018 
1 1 1  -17   25    4 o   30.073   2.4351   9.2936   0.3942   8.7644   2.8416   9.3788   0.4577   29.523   4.8124   30.623   0.7474 -1.099312 4.870122 
1 1 1  -17   25    5 o   50.613   1.5170   28.645   0.6889   20.297   2.6266   31.614   0.9339   45.005   2.9181   56.222   0.8305 -11.21654 3.033968 
1 1 1  -17   25    6 o  188.615   2.3468  358.357   5.2017  352.109   15.830  361.414   7.7476  187.221   4.2276  190.009   2.0387 -2.787476 4.693532 
1 1 1  -17   25    7 o  110.166   1.7011  118.267   2.0132  129.522   7.1332  113.842   2.8047  113.659   3.1380  106.672   1.3146 6.986603 3.402234 
1 1 1  -17   25    8 o  160.111   2.0864  259.317   4.0143  249.799   11.760  264.250   6.0948  157.744   3.7274  162.478   1.8756 -4.733414 4.172713 
1 1 1  -17   25    9 o   75.269   1.1060   0.0000   0.0000  ?   ?    56.675   1.6650  ?   ?    75.269   1.1060      ?      ? 
1 1 1  -17   25   10 o   62.193   1.4847   35.967   1.0427   46.390   3.6342   31.774   1.4623   68.032   2.6709   56.353   1.2974 11.67947 2.969360 
1 1 1  -17   25   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   25   12 o  106.081   1.3117  111.820   1.9082  118.828   4.5373  106.733   3.2932  108.907   2.0831  103.256   1.5947 5.651237 2.623439 
1 1 1  -17   25   13 o   82.516   1.3222   66.909   1.4707   75.544   3.7110   61.240   2.4361   86.820   2.1372   78.211   1.5574 8.609886 2.644410 
1 1 1  -17   25   14 o  102.413   1.4164  101.720   1.9232  122.001   5.1087   89.475   3.0843  110.300   2.3158   94.526   1.6315 15.77452 2.832791 
1 1 1  -17   25   15 o   58.056   1.3211   33.015   1.0327   38.056   2.6266   29.749   1.7019   61.607   2.1317   54.504   1.5613 7.103558 2.642271 
1 1 1  -17   25   16 o   30.342   1.5356   9.3448   0.6314   8.5678   1.4715   9.9287   1.1059   29.207   2.5191   31.476   1.7567 -2.269308 3.071118 
1 1 1  -17   25   17 o  107.702   1.5131  116.445   2.2960  115.169   4.8138  117.608   4.3899  107.119   2.2469  108.285   2.0270 -1.165482 3.026140 
1 1 1  -17   25   18 o   94.509   1.3434   89.661   1.7896   87.924   3.7294   91.263   3.4406   93.614   1.9919   95.404   1.8032 -1.789246 2.686854 
1 1 1  -17   25   19 o   64.512   1.3407   41.215   1.1833   45.416   2.8600   38.249   2.0183   67.253   2.1263   61.771   1.6337 5.482136 2.681456 
1 1 1  -17   25   20 o   77.754   1.3966   60.783   1.5274   59.225   3.2195   62.190   2.9061   76.785   2.0964   78.723   1.8458 -1.937904 2.793168 
1 1 1  -17   25   21 o   52.950   1.6446   28.417   1.1872   26.840   2.7556   29.611   2.0859   51.598   2.6702   54.302   1.9206 -2.703690 3.289211 
1 1 1  -17   25   22 o   56.664   1.3738   32.064   1.0485   31.215   1.7633   33.310   2.5866   55.787   1.5804   57.541   2.2476 -1.754456 2.747633 
1 1 1  -17   25   23 o   20.854   2.5447   4.3686   0.6949   3.8062   1.1366   5.2531   1.7879   19.394   2.9304   22.314   4.1611 -2.919903 5.089409 
1 1 1  -17   25   24 o   20.684   2.7670   4.9600   0.8115   8.3435   1.5360   1.1704   1.7203   28.727   2.6734   12.641   4.8453 16.08621 5.533943 
1 1 1  -17   25   25 o   32.625   1.6871   10.858   0.7619   11.760   1.4070   9.7935   1.6620   34.159   2.0594   31.091   2.6727 3.068226 3.374106 
1 1 1  -17   25   26 o   17.474   2.9235   3.2769   0.7119   3.7847   1.4930   2.8140   1.3609   18.775   4.0897   16.172   4.1788 2.603292 5.847007 
1 1 1  -17   25   27 o   32.488   1.9660   10.542   0.8738   9.3542   1.4776   12.260   2.1381   30.364   2.4332   34.611   3.0888 -4.246655 3.932013 
1 1 1  -17   25   28 o   19.816   3.1479   4.3615   0.8367   4.9981   1.3824   3.3853   2.1197   22.054   3.1342   17.578   5.4603 4.475996 6.295847 
1 1 1  -17   25   29 o   12.207   3.0419   0.8411   0.7319   2.1074   1.0045  -2.5590   2.6972   13.974   3.5786   10.441   4.9199 3.533548 6.083782 
1 1 1  -17   25   30 o   28.526   2.5543   7.7944   0.9425   5.4897   1.4316   12.236   2.7587   23.042   3.1064   34.009   4.0557 -10.96730 5.108656 
1 1 1  -17   25   31 o   39.970   2.0945   16.471   1.1379   16.042   1.9476   17.074   2.7371   39.562   2.4615   40.377   3.3895 -0.8150635 4.188982 
1 1 1  -17   25   32 o   35.025   2.4870   12.664   1.1178   11.723   1.7541   14.319   3.0812   33.708   2.6019   36.342   4.2392 -2.633480 4.973993 
1 1 1  -17   25   33 o   14.589   3.8285   2.0261   0.8824   1.8463   1.2349   2.4760   3.0904   13.056   4.1846   16.122   6.4123 -3.065272 7.656924 
1 1 1  -17   25   34 o   43.535   2.5175   20.251   1.3588   19.989   2.1105   20.724   3.8154   43.969   2.4000   43.101   4.4262 0.8681641 5.034956 
1 1 1  -17   25   35 o   17.459   3.7907   2.0252   0.8215  -0.2765   1.0568   10.061   3.6895   7.6083   3.3963   27.310   6.7781 -19.70180 7.581344 
1 1 1  -17   25   36 o   21.320   4.1274   5.4789   1.1058   4.8445   1.5790   6.9611   3.6895   20.660   3.9628   21.981   7.2414 -1.320843 8.254794 
1 1 1  -17   25   37 o   14.347   3.5583   1.2374   1.2206   4.3039   1.9569  -3.8461   3.2440   18.539   5.1144   10.156   4.9486 8.382829 7.116533 
1 1 1  -17   26    1 o   75.575   1.6770   57.656   1.3873   56.085   4.6264   58.328   1.9814   74.794   3.0928   76.356   1.2975 -1.561310 3.353919 
1 1 1  -17   26    2 o   39.502   2.2127   15.948   0.4734   15.231   3.4038   16.063   0.5499   38.927   4.3720   40.077   0.6860 -1.149414 4.425458 
1 1 1  -17   26    3 o   60.039   2.3559   36.214   1.9711   36.766   3.6065   35.549   4.3469   60.562   2.9775   59.516   3.6518 1.046158 4.711863 
1 1 1  -17   26    4 f   15.864   4.2622   1.6947   1.3073   0.6789   3.3055   2.3593   2.1627   15.658   6.4781   16.071   5.5407 -0.4136705 8.524363 
1 1 1  -17   26    5 o   72.762   2.3909   53.375   2.4389   57.308   4.6694   49.075   5.1057   75.601   3.0882   69.923   3.6509 5.677971 4.781853 
1 1 1  -17   26    6 o   94.968   2.3290   89.687   3.0849   82.554   5.5112   98.756   7.0072   90.738   3.0368   99.197   3.5320 -8.458847 4.658034 
1 1 1  -17   26    7 o   81.309   3.0282   0.0000   0.0000  ?   ?    66.294   4.9244  ?   ?    81.309   3.0282      ?      ? 
1 1 1  -17   26    8 o  137.555   2.1907  178.459   2.9020  213.894   12.030  167.193   3.8246  145.853   4.1240  129.258   1.4795 16.59479 4.381352 
1 1 1  -17   26    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   26   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   26   11 o  100.052   1.4623  101.203   1.9254   96.117   4.8384  104.565   3.1979   97.903   2.4710  102.200   1.5646 -4.296783 2.924676 
1 1 1  -17   26   12 o  128.414   1.5642  164.727   2.7440  169.092   6.5219  161.556   4.7370  129.833   2.5116  126.996   1.8650 2.837395 3.128359 
1 1 1  -17   26   13 o  129.671   1.5843  163.948   2.7131  190.912   7.2100  147.680   4.3499  137.921   2.6138  121.420   1.7913 16.50082 3.168698 
1 1 1  -17   26   14 f  111.338   1.5647  121.374   2.3178  139.278   6.0426  110.232   3.7601  117.784   2.5651  104.891   1.7924 12.89352 3.129304 
1 1 1  -17   26   15 f   48.050   1.1439   23.622   0.7381   20.321   1.7142   26.118   1.2964   45.023   1.9037   51.077   1.2690 -6.054718 2.287889 
1 1 1  -17   26   16 o   31.702   1.9510   10.325   0.7541   9.3972   2.1197   10.838   1.1704   30.521   3.4725   32.883   1.7797 -2.362335 3.902007 
1 1 1  -17   26   17 o   63.096   1.4004   39.899   1.2081   40.200   2.8477   39.678   2.0982   63.273   2.2504   62.919   1.6674 0.3538475 2.800758 
1 1 1  -17   26   18 o   32.836   1.8844   11.137   0.7843   9.7659   2.0459   11.990   1.2718   31.099   3.2894   34.574   1.8393 -3.474863 3.768702 
1 1 1  -17   26   19 o   41.702   1.5676   17.420   0.8849   17.808   2.1473   17.148   1.5053   42.063   2.5525   41.342   1.8205 0.7216377 3.135220 
1 1 1  -17   26   20 f   31.510   1.9528   9.9315   0.8476   10.641   1.9937   9.4065   1.4746   32.449   3.0721   30.570   2.4118 1.879255 3.905660 
1 1 1  -17   26   21 o   21.977   3.0466   5.1079   0.8823   4.5803   2.1320   5.4804   1.5053   20.684   5.1639   23.270   3.2344 -2.585485 6.093241 
1 1 1  -17   26   22 o   12.360   2.9484   0.9897   0.6072  -0.1260   0.9277   3.1027   1.7572   7.6024   3.2973   17.117   4.8887 -9.514252 5.896721 
1 1 1  -17   26   23 o   27.429   1.8828   7.4349   0.7151   6.0887   1.2349   9.2866   1.6988   24.561   2.5141   30.298   2.8035 -5.737532 3.765666 
1 1 1  -17   26   24 o   58.648   1.5292   34.596   1.2369   34.065   2.1811   35.291   2.8570   58.188   1.8742   59.107   2.4168 -0.9190063 3.058310 
1 1 1  -17   26   25 o   56.435   1.4980   32.849   1.0997   35.429   1.8340   28.984   2.7464   59.382   1.5442   53.488   2.5673 5.894131 2.995922 
1 1 1  -17   26   26 o   37.142   2.0749   14.028   1.0280   13.849   1.7142   14.297   2.5682   36.984   2.3175   37.301   3.4425 -0.3176918 4.149885 
1 1 1  -17   26   27 o   32.440   2.0935   10.699   0.8803   10.448   1.4131   11.114   2.3347   32.110   2.2005   32.770   3.5623 -0.6605911 4.187093 
1 1 1  -17   26   28 o   60.528   1.5683   36.714   1.2717   34.809   2.1074   39.613   3.2072   58.721   1.7944   62.334   2.5725 -3.613285 3.136543 
1 1 1  -17   26   29 o   8.5500   2.7318  -0.4332   0.6276  -0.5069   0.9861  -0.3041   1.7265   7.0961   3.2189   10.004   4.4147 -2.907774 5.463617 
1 1 1  -17   26   30 o   16.289   3.7877   2.7970   0.9305   2.4699   1.4346   3.4007   2.6481   15.000   4.4590   17.577   6.1241 -2.576648 7.575463 
1 1 1  -17   26   31 o   13.521   3.7725   1.2636   1.0836   2.1012   1.7172  -0.1690   2.9368   14.167   4.9321   12.874   5.7097 1.293582 7.544935 
1 1 1  -17   26   32 o   16.713   4.0544   3.1076   1.1383   3.3731   1.8432   2.6788   2.9768   17.106   5.0466   16.320   6.3470 0.7865715 8.108808 
1 1 1  -17   26   33 o   20.895   4.0143   4.8767   1.0678   3.7755   1.5698   7.2192   3.3393   18.184   4.3652   23.606   6.7383 -5.422249 8.028640 
1 1 1  -17   26   34 o   33.474   2.8656   12.201   1.1537   11.956   1.7510   12.675   3.3823   33.893   2.5832   33.055   5.1161 0.8382568 5.731277 
1 1 1  -17   26   35 o   19.560   3.7681   3.5783   0.9322   1.0260   1.2749   10.522   3.4683   10.770   4.1609   28.349   6.2835 -17.57813 7.536254 
1 1 1  -17   26   36 o   27.415   3.5122   8.5027   1.0924   7.4895   1.5852   10.749   3.5144   26.467   2.9946   28.362   6.3542 -1.895035 7.024474 
1 1 1  -17   26   37 o   16.263   3.8259   3.1619   1.1427   4.2793   1.7019   0.8786   3.4775   18.806   4.5644   13.719   6.1414 5.087819 7.651826 
1 1 1  -17   27    1 o  149.139   1.9493  217.374   3.1809  236.915   10.995  209.418   4.4759  153.619   3.5786  144.660   1.5470 8.959152 3.898644 
1 1 1  -17   27    2 o   17.529   4.8283   1.8785   1.7375   1.1643   3.5697   2.5559   3.3853   16.754   6.8010   18.305   6.8553 -1.550812 9.656528 
1 1 1  -17   27    3 o  193.117   3.0622  374.589   8.3369  386.150   17.624  364.210   15.821  195.897   4.4983  190.337   4.1560 5.560135 6.124306 
1 1 1  -17   27    4 o   63.847   2.3283   41.133   2.0834   44.694   4.0090   37.279   4.3377   66.759   3.0025   60.935   3.5593 5.824356 4.656557 
1 1 1  -17   27    5 o  131.352   2.8648  173.003   5.3044  163.768   10.005  183.423   11.290  127.653   3.9190  135.050   4.1798 -7.396988 5.729675 
1 1 1  -17   27    6 o  108.953   2.4166  119.103   3.7187  109.974   7.2315  128.766   7.6554  104.654   3.4549  113.253   3.3798 -8.598686 4.833178 
1 1 1  -17   27    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   27    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   27    9 o   77.722   2.2098   59.815   2.3981   72.530   5.4651   49.874   4.2731   84.968   3.2160   70.477   3.0316 14.49135 4.419631 
1 1 1  -17   27   10 o  172.982   1.7560  300.461   4.2061  297.200   9.5048  303.049   7.5448  172.079   2.7617  173.886   2.1695 -1.807068 3.511959 
1 1 1  -17   27   11 o   38.442   1.2671   14.634   0.5503   15.246   1.8002   14.365   0.7926   38.993   2.3083   37.890   1.0459 1.103279 2.534216 
1 1 1  -17   27   12 o  131.949   1.5258  173.102   2.7654  184.959   6.5556  164.450   4.7831  135.782   2.4140  128.115   1.8667 7.666702 3.051584 
1 1 1  -17   27   13 o   91.616   1.2797   83.624   1.6195   87.939   3.7601   80.360   2.8447   93.658   2.0074   89.573   1.5879 4.084518 2.559486 
1 1 1  -17   27   14 o   46.868   1.3261   22.419   0.7862   20.536   2.0920   23.553   1.2595   45.232   2.3125   48.503   1.2984 -3.270470 2.652107 
1 1 1  -17   27   15 o   18.376   2.5105   3.1175   0.6068   6.2054   1.7326   1.4531   0.9339   24.800   3.4932   11.952   3.6068 12.84764 5.021080 
1 1 1  -17   27   16 o   86.759   1.3887   75.464   1.6754   75.937   3.7540   75.083   3.0259   86.976   2.1581   86.542   1.7482 0.4339294 2.777325 
1 1 1  -17   27   17 o   72.714   1.4119   53.084   1.4199   52.881   3.2287   53.244   2.5344   72.558   2.2249   72.869   1.7390 -0.3110733 2.823863 
1 1 1  -17   27   18 o   36.400   1.5603   13.002   0.7784   15.581   1.9077   11.225   1.3148   39.359   2.4235   33.440   1.9659 5.918922 3.120590 
1 1 1  -17   27   19 o   40.540   1.6072   16.682   0.8775   15.658   2.0920   17.421   1.5114   39.416   2.6538   41.663   1.8139 -2.246464 3.214436 
1 1 1  -17   27   20 o   42.112   1.6468   17.977   0.9598   16.659   2.1197   19.068   1.7541   40.658   2.6067   43.566   2.0132 -2.907776 3.293613 
1 1 1  -17   27   21 o   92.288   1.5855   84.645   2.0353   96.455   4.7032   75.636   3.5881   97.846   2.4034   86.729   2.0686 11.11729 3.170993 
1 1 1  -17   27   22 o   95.828   1.6854   92.652   2.2811   95.438   4.4851   89.770   4.6418   97.320   2.3043   94.335   2.4603 2.984261 3.370872 
1 1 1  -17   27   23 o   10.545   2.9325   0.4860   0.5779  -0.1352   0.8694   1.7172   1.7234   7.3165   3.1828   13.774   4.9263 -6.457781 5.865066 
1 1 1  -17   27   24 o   18.786   3.0371   3.7442   0.7788   3.2963   1.3855   4.3192   1.7787   17.553   4.0295   20.019   4.5453 -2.465691 6.074208 
1 1 1  -17   27   25 o   49.428   1.5692   23.956   1.0256   21.301   1.6435   28.364   2.7279   45.989   1.7868   52.866   2.5801 -6.876381 3.138388 
1 1 1  -17   27   26 o   44.719   1.9158   20.537   1.1158   21.108   1.8309   19.645   2.8570   45.709   2.0028   43.730   3.2666 1.979225 3.831696 
1 1 1  -17   27   27 o   76.406   1.7057   59.848   1.7873   63.256   3.1979   55.529   4.0520   79.078   2.0220   73.735   2.7476 5.342316 3.411477 
1 1 1  -17   27   28 f   18.047   3.8732   3.5272   1.0144   3.1242   1.6282   4.1933   2.6911   16.824   4.6742   19.270   6.1773 -2.446339 7.746419 
1 1 1  -17   27   29 o   37.091   2.2465   14.531   1.0399   15.329   1.6558   13.182   2.7955   38.841   2.1315   35.340   3.9551 3.500771 4.492938 
1 1 1  -17   27   30 o   18.882   3.5680   3.6019   0.9075   1.9016   1.3732   6.9151   2.6757   13.398   4.4178   24.366   5.6041 -10.96793 7.136045 
1 1 1  -17   27   31 o   37.998   2.2634   15.056   1.1771   14.620   2.0398   15.652   2.7832   37.594   2.7129   38.401   3.6239 -0.8068733 4.526847 
1 1 1  -17   27   32 o   39.501   2.4623   16.947   1.2457   18.543   2.0705   14.537   3.1273   42.456   2.4384   36.546   4.2786 5.910019 4.924665 
1 1 1  -17   27   33 o   18.233   4.2201   3.7894   1.1704   2.3378   1.8340   6.3498   3.2348   14.515   5.0928   21.952   6.7305 -7.436553 8.440176 
1 1 1  -17   27   34 o   35.791   2.7242   13.929   1.1022   13.747   1.6097   14.325   3.4959   36.497   2.2053   35.085   4.9820 1.411198 5.448314 
1 1 1  -17   27   35 o   26.654   2.6712   7.6350   0.9678   6.7676   1.6220   8.9180   2.3992   25.137   3.2263   28.171   4.2583 -3.033894 5.342479 
1 1 1  -17   27   36 o   10.694   3.4623  -0.3794   1.0544   0.1782   1.5483  -1.5698   3.3055   9.7629   4.2473   11.626   5.4691 -1.863049 6.924650 
1 1 1  -17   27   37 o   15.469   4.5195   2.9221   1.6111   2.4545   3.1457   3.4130   3.3024   14.853   6.2422   16.086   6.5375 -1.232242 9.039027 
1 1 1  -17   28    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   28    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   28    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   28    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   28    5 o  112.222   3.5669   0.0000   0.0000  ?   ?   126.606   8.0056  ?   ?   112.222   3.5669      ?      ? 
1 1 1  -17   28    6 o   76.205   2.4622   58.253   2.6449   65.802   5.5603   51.404   5.0442   80.909   3.4362   71.501   3.5274 9.407730 4.924381 
1 1 1  -17   28    7 f   92.257   2.2459   85.502   2.9295   82.557   5.7907   88.517   5.9290   90.647   3.1941   93.867   3.1582 -3.219780 4.491816 
1 1 1  -17   28    8 o  142.232   2.6984  205.163   5.3596  222.938   10.171  185.364   11.330  148.889   3.4158  135.574   4.1783 13.31502 5.396850 
1 1 1  -17   28    9 o   80.266   2.2633   64.731   2.5677   61.680   5.0258   67.919   5.2500   78.331   3.2080   82.200   3.1935 -3.868340 4.526549 
1 1 1  -17   28   10 o   12.844   4.3077   1.5636   1.3056   1.5636   1.3056  ?   ?    12.844   4.3077  ?   ?       ?      ? 
1 1 1  -17   28   11 o  107.350   1.3084  114.799   1.8615  118.733   4.7462  112.260   3.0628  108.813   2.1809  105.888   1.4462 2.924904 2.616871 
1 1 1  -17   28   12 o  106.336   1.3375  113.269   1.9285  113.781   4.6356  112.905   3.3024  106.501   2.1763  106.172   1.5552 0.3291168 2.674914 
1 1 1  -17   28   13 o   55.861   1.1753   30.145   0.8424   35.819   2.3747   27.024   1.3056   59.765   1.9866   51.956   1.2565 7.809719 2.350622 
1 1 1  -17   28   14 o   90.967   1.4110   83.079   1.7439   82.489   4.1564   83.506   3.0044   90.645   2.2927   91.289   1.6455 -0.6437378 2.822088 
1 1 1  -17   28   15 o   58.389   1.3086   33.723   1.0137   36.477   2.6143   31.979   1.6558   60.278   2.1685   56.500   1.4653 3.778393 2.617160 
1 1 1  -17   28   16 o   91.112   1.3871   83.314   1.7850   82.910   3.6710   83.697   3.4744   90.888   2.0195   91.337   1.9020 -0.4489822 2.774185 
1 1 1  -17   28   17 o   11.275   2.9971   0.8809   0.6400   0.1628   1.7541   1.2933   1.0076   11.025   4.6485   11.526   3.7843 -0.5009327 5.994147 
1 1 1  -17   28   18 o   49.971   1.5330   26.133   1.0121   19.529   2.2917   31.356   1.8125   44.027   2.6026   55.915   1.6207 -11.88829 3.066005 
1 1 1  -17   28   19 o   57.000   1.4166   31.746   1.1031   38.941   2.7402   26.898   1.8463   62.230   2.2017   51.770   1.7832 10.46054 2.833208 
1 1 1  -17   28   20 o   58.664   1.5312   34.268   1.2117   36.612   3.0044   32.683   2.0306   60.273   2.4924   57.055   1.7795 3.217213 3.062422 
1 1 1  -17   28   21 o   35.992   1.8786   12.972   0.9295   13.910   2.1995   12.285   1.6097   37.065   2.9671   34.918   2.3050 2.146809 3.757237 
1 1 1  -17   28   22 o   33.874   1.9808   11.576   0.9281   11.947   2.1320   11.290   1.6435   34.305   3.1073   33.442   2.4573 0.8635254 3.961538 
1 1 1  -17   28   23 o   56.466   1.4332   31.916   1.0957   30.904   1.8555   33.374   2.6757   55.449   1.6732   57.484   2.3273 -2.035362 2.866356 
1 1 1  -17   28   24 o   10.647   3.2033   0.0856   0.8386   0.5284   1.4285  -0.5437   2.0306   10.586   4.3006   10.708   4.7485 -0.1217766 6.406550 
1 1 1  -17   28   25 f   20.610   3.1218   5.0299   0.8457   6.6048   1.3455   2.3654   2.2764   25.488   2.6396   15.732   5.6582 9.755558 6.243633 
1 1 1  -17   28   26 o   19.962   3.3787   4.3235   0.9077   4.0028   1.5206   4.7985   2.2518   19.228   4.0781   20.696   5.3882 -1.467779 6.757498 
1 1 1  -17   28   27 o   21.052   3.1005   4.7205   0.8425   4.5435   1.3517   5.0135   2.2364   20.989   3.2200   21.115   5.2995 -0.1265869 6.201035 
1 1 1  -17   28   28 o   60.568   1.7936   37.326   1.4397   36.717   2.3777   38.262   3.6495   60.198   1.9749   60.938   2.9945 -0.7397614 3.587099 
1 1 1  -17   28   29 o   14.202   3.4146   2.0635   0.8242   1.4500   1.5360   2.7740   1.7787   12.555   4.6343   15.850   5.0161 -3.295382 6.829219 
1 1 1  -17   28   30 o   22.044   3.5651   5.2642   0.9856   4.4022   1.5022   6.9089   2.8662   20.046   3.8855   24.042   5.9785 -3.996071 7.130183 
1 1 1  -17   28   31 f   22.486   3.6857   5.5612   1.0347   4.6756   1.5667   7.2837   3.0474   20.592   3.9450   24.380   6.2269 -3.788448 7.371328 
1 1 1  -17   28   32 o   16.583   4.1980   2.6674   1.1342   0.9953   1.7050   5.9904   3.3884   11.747   4.7281   21.419   6.9381 -9.672476 8.396009 
1 1 1  -17   28   33 o   18.202   3.8661   3.8000   0.9514   3.3024   1.3916   4.8753   3.0075   17.001   4.1282   19.403   6.5380 -2.402569 7.732225 
1 1 1  -17   28   34 o   33.501   2.9702   12.436   1.2480   11.876   1.9476   13.434   3.4744   33.454   2.9109   33.548   5.1783 -0.9421539E-01 5.940395 
1 1 1  -17   28   35 o   29.481   3.0042   8.9290   1.0000   7.3267   1.3978   12.958   3.5144   26.375   2.6497   32.586   5.3925 -6.210169 6.008349 
1 1 1  -17   28   36 o   44.699   2.3901   21.693   1.3556   21.326   2.1504   22.318   3.6680   45.149   2.3814   44.249   4.1447 0.9001923 4.780109 
1 1 1  -17   29    1 o   13.406   3.5737   0.9729   1.0036   2.3194   1.8371  -0.6482   2.2118   15.487   5.1098   11.325   4.9976 4.161337 7.147421 
1 1 1  -17   29    2 o   51.283   2.6026   26.918   1.8353   34.545   3.7110   19.455   3.6311   58.636   3.1644   43.930   4.1328 14.70538 5.205164 
1 1 1  -17   29    3 o   49.835   2.4645   25.629   1.6665   17.249   3.3116   34.118   3.3546   41.374   4.0020   58.295   2.8773 -16.92080 4.928964 
1 1 1  -17   29    4 o  154.833   2.8168  241.640   6.1654  248.239   12.291  234.999   12.371  156.975   3.9150  152.692   4.0509 4.283356 5.633574 
1 1 1  -17   29    5 f  120.965   2.3933  146.931   4.0857  153.142   8.5801  141.284   7.7998  123.383   3.4770  118.547   3.2898 4.836220 4.786654 
1 1 1  -17   29    6 o   68.328   2.3645   46.209   2.2484   39.534   3.9537   55.010   5.2132   62.718   3.1519   73.937   3.5254 -11.21856 4.728973 
1 1 1  -17   29    7 o   82.706   2.3012   69.020   2.6737   79.445   5.4221   58.878   5.2746   88.917   3.0490   76.495   3.4477 12.42139 4.602461 
1 1 1  -17   29    8 o  136.264   2.4420  187.126   4.6970  199.290   9.3604  174.874   9.4280  140.747   3.3252  131.782   3.5771 8.965485 4.883956 
1 1 1  -17   29    9 o  116.983   2.4711  137.635   4.0540  135.263   7.5049  140.421   8.8166  115.948   3.2363  118.019   3.7353 -2.070724 4.942261 
1 1 1  -17   29   10 o   62.546   2.2741   39.251   2.8447   39.251   2.8447  ?   ?    62.546   2.2741  ?   ?       ?      ? 
1 1 1  -17   29   11 o  133.095   2.4201  177.869   6.4420  177.869   6.4420  ?   ?   133.095   2.4201  ?   ?       ?      ? 
1 1 1  -17   29   12 f   64.353   1.2833   37.949   0.8746   50.350   3.3331   33.537   1.1858   70.816   2.3534   57.889   1.0242 12.92673 2.566576 
1 1 1  -17   29   13 o   25.194   2.4385   7.5664   0.5434   4.5834   1.9139   8.7490   0.7588   20.827   4.7052   29.560   1.2835 -8.732550 4.877076 
1 1 1  -17   29   14 f   75.213   1.3220   56.973   1.3256   55.542   3.2747   57.947   2.2272   74.373   2.2016   76.054   1.4642 -1.680656 2.644031 
1 1 1  -17   29   15 o   46.245   1.2045   21.652   0.7707   19.553   1.6865   23.418   1.4193   44.146   1.9102   48.344   1.4679 -4.198883 2.409038 
1 1 1  -17   29   16 o   32.322   1.7285   10.512   0.7012   10.500   1.9446   10.519   1.0967   32.258   3.0141   32.386   1.6932 -0.1278610 3.457094 
1 1 1  -17   29   17 o   42.783   1.4781   18.691   0.8526   16.632   1.9876   20.238   1.4930   40.648   2.4449   44.918   1.6619 -4.270512 2.956228 
1 1 1  -17   29   18 o   48.375   1.3915   23.194   0.9208   25.614   2.2272   21.489   1.5698   50.470   2.2064   46.280   1.6960 4.190525 2.782937 
1 1 1  -17   29   19 o   46.710   1.4692   21.494   0.9445   25.387   2.2794   18.739   1.6128   50.225   2.2692   43.195   1.8669 7.029747 2.938448 
1 1 1  -17   29   20 o   32.536   1.8103   10.632   0.8197   11.179   1.8555   10.199   1.4684   33.254   2.7899   31.817   2.3076 1.436632 3.620542 
1 1 1  -17   29   21 o   20.964   3.3205   4.7505   0.9252   3.8891   2.3777   5.2992   1.5145   19.101   5.7533   22.828   3.3171 -3.727652 6.641081 
1 1 1  -17   29   22 o   38.325   2.1326   14.824   1.1208   15.661   2.6573   14.214   1.9384   39.172   3.3918   37.477   2.5861 1.694401 4.265265 
1 1 1  -17   29   23 o   33.707   2.0394   11.778   0.8589   12.392   1.3640   10.734   2.3194   35.069   1.9447   32.344   3.5854 2.724663 4.078845 
1 1 1  -17   29   24 o   41.891   1.8456   17.611   1.0761   15.756   1.9016   20.029   2.4791   39.428   2.4114   44.353   2.7947 -4.924702 3.691274 
1 1 1  -17   29   25 o   15.431   3.3046   2.5255   0.7611   2.5559   1.2595   2.4791   1.9231   15.367   4.0432   15.495   5.2280 -0.1276655 6.609106 
1 1 1  -17   29   26 o   21.836   3.0565   5.2477   0.8873   5.9689   1.5544   4.2885   2.0675   24.071   3.2288   19.601   5.1908 4.470390 6.113099 
1 1 1  -17   29   27 o   33.941   2.1740   12.130   0.9268   12.875   1.4868   10.896   2.4607   35.629   2.0866   32.253   3.8147 3.376469 4.348041 
1 1 1  -17   29   28 o   29.845   2.5652   8.7887   0.9355   7.5940   1.3824   11.290   2.8938   27.241   2.5374   32.450   4.4589 -5.208847 5.130350 
1 1 1  -17   29   29 o   35.950   2.3811   13.031   1.1482   10.829   1.8586   16.592   3.0044   32.350   2.8726   39.550   3.7982 -7.199860 4.762178 
1 1 1  -17   29   30 o   12.378   3.5437   0.5798   0.7571  -0.4977   1.0383   3.4806   2.7955   7.2717   3.3002   17.484   6.2721 -10.21256 7.087411 
1 1 1  -17   29   31 o   25.306   3.3801   6.8084   1.0581   5.6525   1.6097   9.0255   3.0874   23.099   3.4843   27.512   5.7930 -4.412359 6.760136 
1 1 1  -17   29   32 o   17.899   3.4917   3.7303   0.8822   3.4744   1.4715   4.1134   2.2026   17.417   4.2548   18.381   5.5376 -0.9631138 6.983437 
1 1 1  -17   29   33 f   13.358   3.6397  -0.8135   0.9994  -3.9444   1.4653   5.9013   3.1427   5.8064   2.9093   20.910   6.6727 -15.10380 7.279344 
1 1 1  -17   29   34 o   31.606   3.1725   10.683   1.2578   8.8596   1.8954   14.279   3.7386   28.719   3.3000   34.493   5.4194 -5.774073 6.345094 
1 1 1  -17   29   35 o   10.977   3.4562  -0.1022   1.0854   0.7158   1.7756  -1.3885   2.7924   11.099   4.6782   10.855   5.0888 0.2441082 6.912400 
1 1 1  -17   29   36 o   10.875   3.6373  -1.0799   1.3174  -1.1704   2.0705  -0.9216   3.6219   9.3981   4.4017   12.352   5.7917 -2.954059 7.274517 
1 1 1  -17   30    1 o  129.798   2.5988  170.500   4.7195  180.661   8.9088  159.053   10.036  134.015   3.3238  125.582   3.9959 8.433723 5.197576 
1 1 1  -17   30    2 o   70.866   2.5780   50.746   2.5705   56.488   5.1333   44.986   5.1487   74.924   3.4257   66.808   3.8533 8.116470 5.155899 
1 1 1  -17   30    3 o  133.186   2.6704  179.447   4.9902  190.249   9.5324  167.581   10.472  137.489   3.4666  128.884   4.0627 8.604568 5.340717 
1 1 1  -17   30    4 o   47.065   2.9252   22.396   1.9292   18.186   3.7110   26.954   4.0182   42.425   4.3735   51.705   3.8857 -9.279896 5.850310 
1 1 1  -17   30    5 o   56.887   2.4790   32.581   1.9933   34.210   4.0427   30.996   3.9322   58.294   3.4676   55.481   3.5437 2.813473 4.958014 
1 1 1  -17   30    6 o   44.226   2.5509   20.143   1.5018   22.140   2.5989   17.409   3.5574   46.949   2.7678   41.503   4.2857 5.445560 5.101759 
1 1 1  -17   30    7 o  149.098   2.9912  224.420   6.2946  203.858   12.110  246.678   13.108  141.983   4.2645  156.212   4.1956 -14.22945 5.982438 
1 1 1  -17   30    8 o   16.206   4.5156   1.3277   1.5783   2.7464   3.0413  -0.2028   3.2809   17.940   6.5315   14.471   6.2373 3.469194 9.031291 
1 1 1  -17   30    9 o  113.533   2.2377  129.350   5.0811  129.350   5.0811  ?   ?   113.533   2.2377  ?   ?       ?      ? 
1 1 1  -17   30   10 o   32.298   2.4159   10.476   1.5606   10.476   1.5606  ?   ?    32.298   2.4159  ?   ?       ?      ? 
1 1 1  -17   30   11 o   47.565   2.3347   22.717   2.2211   22.717   2.2211  ?   ?    47.565   2.3347  ?   ?       ?      ? 
1 1 1  -17   30   12 o   17.393   4.3159   3.1918   1.4961   3.1918   1.4961  ?   ?    17.393   4.3159  ?   ?       ?      ? 
1 1 1  -17   30   13 o   50.872   1.1024   25.251   0.6669   28.004   2.0736   23.946   0.9830   52.830   1.9625   48.913   1.0049 3.916679 2.204833 
1 1 1  -17   30   14 o   70.189   1.2751   48.579   1.1819   53.379   3.0904   45.607   1.9139   72.908   2.1194   67.469   1.4183 5.438583 2.550191 
1 1 1  -17   30   15 o   67.030   1.3207   44.322   1.1542   48.442   3.0874   41.862   1.8432   69.426   2.2235   64.634   1.4259 4.791954 2.641402 
1 1 1  -17   30   16 o   64.118   1.5012   40.766   1.2226   43.420   3.3946   39.272   1.9108   65.649   2.5854   62.586   1.5265 3.062523 3.002418 
1 1 1  -17   30   17 o   72.294   1.4759   52.475   1.4564   52.851   3.4468   52.199   2.5221   72.464   2.3783   72.123   1.7485 0.3412399 2.951828 
1 1 1  -17   30   18 f   45.591   1.7192   20.572   1.0236   22.564   2.7310   19.378   1.6374   47.257   2.8895   43.926   1.8638 3.331017 3.438469 
1 1 1  -17   30   19 o   43.285   1.5478   18.469   0.9245   22.158   2.2180   15.833   1.5852   46.890   2.3651   39.680   1.9974 7.209419 3.095689 
1 1 1  -17   30   20 o   50.787   1.4735   25.766   1.0501   28.975   2.3224   23.117   1.9169   53.638   2.1649   47.935   1.9995 5.703457 2.946996 
1 1 1  -17   30   21 o   9.2811   2.8483  -1.6310   0.8318  -4.4237   1.7142   1.0015   1.6159   6.5214   3.2512   12.041   4.6776 -5.519500 5.696554 
1 1 1  -17   30   22 f   52.272   1.6705   27.519   1.1900   28.296   2.8447   26.960   2.0459   52.819   2.6928   51.725   1.9777 1.094837 3.341066 
1 1 1  -17   30   23 o   63.272   1.7023   40.481   1.5204   37.764   2.9061   43.463   3.1887   61.059   2.3797   65.485   2.4347 -4.425602 3.404545 
1 1 1  -17   30   24 o   26.766   2.2499   7.3546   0.8154   7.3636   1.3978   7.3421   1.9569   26.900   2.5980   26.632   3.6739 0.2684193 4.499699 
1 1 1  -17   30   25 o   32.489   2.0265   10.832   0.8631   10.949   1.4193   10.651   2.2026   32.873   2.1587   32.106   3.4303 0.7672234 4.053007 
1 1 1  -17   30   26 o   34.738   2.1654   12.554   0.9948   13.096   1.6742   11.760   2.4515   35.882   2.3330   33.595   3.6486 2.287151 4.330706 
1 1 1  -17   30   27 o   28.835   2.4247   8.5538   0.9118   8.2114   1.4684   9.1146   2.4054   28.326   2.5920   29.344   4.0986 -1.017981 4.849400 
1 1 1  -17   30   28 o   27.277   2.9664   8.1063   1.0230   8.3220   1.6896   7.7752   2.5928   28.350   2.9799   26.205   5.1301 2.145079 5.932739 
1 1 1  -17   30   29 o   41.118   2.2387   17.915   1.1917   18.841   1.9661   16.490   3.0259   42.906   2.2911   39.330   3.8468 3.575649 4.477416 
1 1 1  -17   30   30 o   27.061   2.8545   7.5858   1.0000   6.6202   1.5636   9.2989   2.7740   25.161   3.1073   28.961   4.7892 -3.800421 5.708969 
1 1 1  -17   30   31 o   35.192   2.4676   12.797   1.0969   11.646   1.6896   14.927   3.1273   33.542   2.5186   36.842   4.2443 -3.299374 4.935293 
1 1 1  -17   30   32 o   18.370   4.2656   4.0504   1.1931   3.2625   1.8831   5.4129   3.2563   16.550   5.1478   20.191   6.8031 -3.641268 8.531188 
1 1 1  -17   30   33 o   10.201   3.5141  -1.9780   1.0904  -2.9676   1.5544   0.3471   3.6526   6.6435   3.2719   13.758   6.2202 -7.114209 7.028241 
1 1 1  -17   30   34 o   9.5224   3.0928  -0.7307   0.9354  -0.3011   1.6128  -1.3240   2.2272   9.2871   4.1693   9.7577   4.5692 -0.4705229 6.185529 
1 1 1  -17   30   35 o   43.254   2.8386   21.653   1.5188   23.556   2.4637   18.595   3.9598   47.249   2.6072   39.259   5.0432 7.989365 5.677229 
1 1 1  -17   31    1 o   62.375   1.8247   39.029   1.6066   40.354   3.3608   37.816   3.0781   63.380   2.6513   61.370   2.5079 2.010334 3.649484 
1 1 1  -17   31    2 o   50.291   2.7368   25.381   1.9293   23.538   3.5174   27.620   4.2731   48.309   3.6406   52.273   4.0873 -3.964260 5.473602 
1 1 1  -17   31    3 o   85.915   2.1555   72.952   2.5494   64.785   4.3684   84.397   6.1225   80.295   2.7202   91.534   3.3444 -11.23846 4.310958 
1 1 1  -17   31    4 o   77.614   2.4135   60.663   2.6449   59.419   5.0934   62.008   5.5019   76.803   3.3159   78.424   3.5078 -1.621864 4.826981 
1 1 1  -17   31    5 f   57.257   2.3620   33.019   1.9033   32.772   3.5942   33.297   4.0458   57.054   3.1499   57.461   3.5205 -0.4072380 4.723936 
1 1 1  -17   31    6 o   96.119   2.4486   93.140   3.3201   92.565   6.3683   93.767   6.9366   95.841   3.3223   96.397   3.5979 -0.5559464 4.897206 
1 1 1  -17   31    7 o   29.332   3.9239   8.9979   1.5867   7.5755   3.1734   10.420   3.1734   26.664   6.0829   32.001   4.9583 -5.337017 7.847708 
1 1 1  -17   31    8 o   43.426   2.5637   19.266   1.5475   15.747   3.1642   22.634   3.0290   39.453   4.0101   47.400   3.1951 -7.947533 5.127340 
1 1 1  -17   31    9 o   14.472   5.2123   1.8033   1.9323   1.8033   1.9323  ?   ?    14.472   5.2123  ?   ?       ?      ? 
1 1 1  -17   31   10 o   13.946   4.6770   1.8647   1.5391   1.8647   1.5391  ?   ?    13.946   4.6770  ?   ?       ?      ? 
1 1 1  -17   31   11 o   98.884   2.0659   98.141   4.0858   98.141   4.0858  ?   ?    98.884   2.0659  ?   ?       ?      ? 
1 1 1  -17   31   12 o   14.952   5.4125   1.9261   2.0859   1.9261   2.0859  ?   ?    14.952   5.4125  ?   ?       ?      ? 
1 1 1  -17   31   13 o   87.168   2.2396   76.351   3.9045   76.351   3.9045  ?   ?    87.168   2.2396  ?   ?       ?      ? 
1 1 1  -17   31   14 o   44.353   1.4601   18.482   0.6861   22.886   2.5620   16.871   0.9370   47.659   2.6879   41.047   1.1413 6.612057 2.920187 
1 1 1  -17   31   15 o   32.231   1.7268   10.913   0.6560   9.1330   1.8801   11.867   1.0076   30.055   3.1277   34.407   1.4643 -4.352108 3.453507 
1 1 1  -17   31   16 o   34.671   1.8425   12.039   0.7774   12.359   2.2794   11.873   1.1796   34.942   3.2617   34.400   1.7146 0.5425301 3.684926 
1 1 1  -17   31   17 o   28.592   2.2623   8.1024   0.7810   8.8504   2.3593   7.7322   1.1674   29.454   4.0051   27.730   2.1049 1.724113 4.524519 
1 1 1  -17   31   18 o   61.102   1.4721   37.253   1.2173   39.380   2.9860   35.789   2.0552   62.504   2.3886   59.700   1.7212 2.804249 2.944180 
1 1 1  -17   31   19 o   39.697   1.8365   15.668   0.9589   17.090   2.5190   14.795   1.5483   41.049   3.0684   38.346   2.0188 2.702511 3.672948 
1 1 1  -17   31   20 o   41.691   1.7484   17.739   0.9857   16.515   2.3194   18.644   1.7142   40.351   2.8740   43.031   1.9918 -2.680019 3.496713 
1 1 1  -17   31   21 f   14.497   3.1315   2.0370   0.7863   0.4762   1.7265   3.3423   1.4438   11.343   4.6868   17.650   4.1545 -6.306536 6.263024 
1 1 1  -17   31   22 o   12.068   3.3666   0.7578   0.7939   2.1043   2.1658  -0.0215   1.2534   15.130   5.5114   9.0070   3.8681 6.122725 6.733297 
1 1 1  -17   31   23 o   17.321   3.3758   3.2481   0.8759   4.2762   1.7910   2.2641   1.7142   19.792   4.6067   14.849   4.9359 4.942661 6.751653 
1 1 1  -17   31   24 o   38.952   1.6694   15.149   0.8934   13.572   1.5268   17.372   2.1535   36.617   2.0848   41.287   2.6079 -4.669754 3.338806 
1 1 1  -17   31   25 o   21.129   3.2011   4.9318   0.8735   5.3115   1.4070   4.3100   2.3040   22.717   3.0968   19.541   5.6034 3.175991 6.402191 
1 1 1  -17   31   26 o   43.858   2.0120   19.541   1.1527   18.794   1.8586   20.761   3.0351   43.014   2.1604   44.701   3.3950 -1.686314 4.024052 
1 1 1  -17   31   27 o   21.729   3.1261   4.9756   0.8192   4.5558   1.2257   5.8214   2.4699   21.008   2.9173   22.450   5.5298 -1.442265 6.252194 
1 1 1  -17   31   28 o   13.322   3.7238   0.5875   1.0149  -1.2257   1.5759   3.8676   2.8508   8.3272   3.8803   18.316   6.3569 -9.989134 7.447559 
1 1 1  -17   31   29 o   24.224   3.6906   6.9416   1.1363   7.5633   1.7940   5.8675   3.0996   26.786   3.3488   21.661   6.5778 5.125467 7.381204 
1 1 1  -17   31   30 o   13.806   3.8043   1.4523   0.9359   0.4147   1.3855   3.6127   2.8846   9.9828   4.1660   17.630   6.3666 -7.646961 7.608504 
1 1 1  -17   31   31 o   26.682   3.3537   7.6702   1.0662   6.5065   1.5852   10.061   3.2563   24.765   3.2004   28.599   5.8946 -3.833668 6.707362 
1 1 1  -17   31   32 o   15.170   4.0539   2.5017   1.1176   2.5006   1.7050   2.5037   3.2440   14.670   4.9226   15.671   6.4424 -1.001213 8.107866 
1 1 1  -17   31   33 o   9.9595   3.3620  -1.9190   1.1851  -0.9677   1.7787  -3.8185   3.5512   9.0320   4.1753   10.887   5.2706 -1.854839 6.723997 
1 1 1  -17   31   34 o   36.364   3.1116   15.198   1.3687   15.252   2.1166   15.099   3.8738   37.902   2.7922   34.826   5.5616 3.075974 6.223171 
1 1 1  -17   31   35 o   16.137   4.2413   3.3768   1.2825   3.5697   2.0859   3.0689   3.3300   16.546   5.4449   15.728   6.5044 0.8180428 8.482554 
1 1 1  -17   32    1 o   98.686   2.1991   97.764   3.0486  102.657   6.6263   93.595   5.6463  100.927   3.2827   96.446   2.9272 4.481216 4.398279 
1 1 1  -17   32    2 o   57.354   2.1979   33.478   1.7448   36.618   3.2348   29.801   3.7878   60.356   2.6798   54.353   3.4844 6.003876 4.395735 
1 1 1  -17   32    3 o   38.422   3.4477   15.577   1.7299   9.7444   3.3485   21.811   3.5789   30.391   5.7190   46.453   3.8521 -16.06215 6.895315 
1 1 1  -17   32    4 o   48.462   2.5578   23.590   1.7412   25.556   3.8093   21.934   3.2072   50.290   3.7873   46.633   3.4387 3.657288 5.115520 
1 1 1  -17   32    5 o  108.462   2.5779  117.069   3.8710  133.911   9.1054  104.614   6.7338  115.054   3.9570  101.869   3.3051 13.18513 5.155738 
1 1 1  -17   32    6 o   62.735   2.4074   39.609   2.1289   35.002   4.0550   44.701   4.4820   58.898   3.4424   66.572   3.3663 -7.674313 4.814802 
1 1 1  -17   32    7 o   56.010   2.5941   31.698   2.0517   29.123   4.0090   34.397   4.2025   53.670   3.7348   58.350   3.6011 -4.680561 5.188133 
1 1 1  -17   32    8 o   81.987   2.3915   67.921   2.7688   70.472   5.4559   65.292   5.6218   83.578   3.2639   80.396   3.4963 3.181923 4.783004 
1 1 1  -17   32    9 o   52.894   2.2970   28.106   2.4299   28.106   2.4299  ?   ?    52.894   2.2970  ?   ?       ?      ? 
1 1 1  -17   32   10 o   13.938   5.2430   1.4961   1.9845   1.4961   1.9845  ?   ?    13.938   5.2430  ?   ?       ?      ? 
1 1 1  -17   32   11 o   57.201   2.3093   32.886   2.6419   32.886   2.6419  ?   ?    57.201   2.3093  ?   ?       ?      ? 
1 1 1  -17   32   12 o   53.626   2.0995   28.886   2.2518   28.886   2.2518  ?   ?    53.626   2.0995  ?   ?       ?      ? 
1 1 1  -17   32   13 o   23.933   3.2346   5.7938   1.5483   5.7938   1.5483  ?   ?    23.933   3.2346  ?   ?       ?      ? 
1 1 1  -17   32   14 o   37.335   2.6536   14.051   1.9814   14.051   1.9814  ?   ?    37.335   2.6536  ?   ?       ?      ? 
1 1 1  -17   32   15 o   36.800   1.3128   12.283   0.5804   18.057   1.9169   9.7751   0.8325   42.368   2.2622   31.233   1.3327 11.13491 2.625636 
1 1 1  -17   32   16 o   19.149   2.5000   3.3265   0.6019   6.3007   1.8555   1.8985   0.8909   24.878   3.7291   13.419   3.3308 11.45916 5.000041 
1 1 1  -17   32   17 o   21.005   2.5178   4.2120   0.6859   6.7092   1.9139   2.8170   1.0691   25.651   3.7306   16.358   3.3824 9.292667 5.035657 
1 1 1  -17   32   18 o   30.625   1.9075   9.4345   0.7827   9.7413   1.9476   9.2283   1.3087   30.979   3.1435   30.271   2.1616 0.7084732 3.814966 
1 1 1  -17   32   19 o   15.761   3.4077   2.3217   0.7846   4.2486   2.1995   1.2534   1.2196   19.784   5.4067   11.739   4.1496 8.044860 6.815478 
1 1 1  -17   32   20 o   42.851   1.8081   18.394   1.0429   19.713   2.5989   17.510   1.7418   44.032   2.9512   41.671   2.0900 2.361176 3.616282 
1 1 1  -17   32   21 o   35.647   1.8626   12.816   0.9316   14.168   2.0582   11.698   1.7019   37.327   2.7570   33.967   2.5052 3.360241 3.725186 
1 1 1  -17   32   22 o   21.057   3.4455   4.8578   1.0026   4.9183   2.1443   4.8046   1.8831   21.110   5.1233   21.004   4.6085 0.1065025 6.891009 
1 1 1  -17   32   23 o   14.137   3.7324   1.7199   1.0094   2.3685   2.1320   1.1366   1.9169   15.467   5.4845   12.808   5.0641 2.658370 7.464886 
1 1 1  -17   32   24 f   39.635   2.0644   16.149   1.1525   14.878   2.3409   17.381   2.2702   38.040   3.0768   41.229   2.7532 -3.188988 4.128771 
1 1 1  -17   32   25 o   11.527   3.1794   0.3253   0.8739   1.9384   1.4899  -1.9630   2.1135   13.712   4.6017   9.3418   4.3884 4.370112 6.358800 
1 1 1  -17   32   26 o   16.145   3.6931   2.7854   0.9170   2.8078   1.4438   2.7464   2.5129   15.936   4.3917   16.355   5.9387 -0.4193811 7.386188 
1 1 1  -17   32   27 o   29.872   2.4989   8.3980   0.9390   5.7692   1.3824   13.965   2.9276   23.598   2.9291   36.147   4.0496 -12.54867 4.997890 
1 1 1  -17   32   28 o   18.184   4.0186   3.7044   1.0477   3.1979   1.5974   4.6694   3.0443   16.771   4.6183   19.598   6.5779 -2.827028 8.037298 
1 1 1  -17   32   29 o   22.620   3.5593   5.8132   0.9995   5.8153   1.5176   5.8091   2.9276   23.539   3.2235   21.701   6.3469 1.838207 7.118636 
1 1 1  -17   32   30 o   15.571   3.7364   2.4515   0.9274   1.1121   1.4438   4.8568   2.5928   11.425   4.4251   19.718   6.0216 -8.292614 7.472713 
1 1 1  -17   32   31 o   26.193   3.7201   7.9956   1.1785   7.6278   1.7940   8.6999   3.4345   26.691   3.3608   25.696   6.6379 0.9950619 7.440191 
1 1 1  -17   32   32 o   13.186   3.9059   1.0299   1.0179  -0.2181   1.4715   3.8308   3.3024   9.0426   4.0229   17.329   6.6963 -8.286574 7.811801 
1 1 1  -17   32   33 o   9.1630   3.1977  -2.7298   1.1363  -2.5221   1.6835  -3.1611   3.4959   7.3266   3.5690   10.999   5.3069 -3.672807 6.395386 
1 1 1  -17   32   34 f   13.766   4.0188   1.8117   1.1592   1.4930   1.7879   2.3992   3.2963   12.403   4.8949   15.128   6.3751 -2.724212 8.037558 
1 1 1  -17   33    1 o   74.236   2.2158   55.567   2.3203   55.305   4.8323   55.809   4.4636   74.042   3.2632   74.429   2.9986 -0.3870316 4.431666 
1 1 1  -17   33    2 o   44.203   2.8085   19.806   1.7512   20.122   3.3853   19.467   3.6280   44.593   3.7958   43.813   4.1404 0.7798500 5.617017 
1 1 1  -17   33    3 o   42.523   3.1180   18.241   1.8500   14.048   3.3915   23.273   4.0704   37.161   4.5632   47.885   4.2502 -10.72371 6.235914 
1 1 1  -17   33    4 o   69.258   2.4859   48.377   2.4287   50.657   5.1241   46.323   4.6172   70.785   3.6195   67.731   3.4085 3.054390 4.971759 
1 1 1  -17   33    5 o   29.144   4.3082   9.4290   1.7744   13.821   3.3577   4.5066   3.7632   36.850   4.5558   21.438   7.3134 15.41272 8.616364 
1 1 1  -17   33    6 o   22.251   4.7077   5.0089   1.7231   7.6401   3.3638   2.2456   3.5328   26.653   6.3848   17.848   6.9200 8.804956 9.415472 
1 1 1  -17   33    7 o   25.866   4.2586   7.0704   1.4915   7.9350   3.5635   6.4481   2.5651   27.116   6.6195   24.616   5.3594 2.499554 8.517106 
1 1 1  -17   33    8 o   28.915   3.9608   8.9311   1.5011   9.6829   2.5559   7.8612   3.6372   30.874   4.1393   26.957   6.7540 3.916527 7.921518 
1 1 1  -17   33    9 o   29.461   2.4035   8.7275   1.4162   8.7275   1.4162  ?   ?    29.461   2.4035  ?   ?       ?      ? 
1 1 1  -17   33   10 f   26.494   3.0785   7.0871   1.6312   7.0871   1.6312  ?   ?    26.494   3.0785  ?   ?       ?      ? 
1 1 1  -17   33   11 o   29.020   2.8158   8.4941   1.6343   8.4941   1.6343  ?   ?    29.020   2.8158  ?   ?       ?      ? 
1 1 1  -17   33   12 o   28.481   4.0178   8.2606   2.2886   8.2606   2.2886  ?   ?    28.481   4.0178  ?   ?       ?      ? 
1 1 1  -17   33   13 o   56.742   2.1494   32.367   2.4392   32.367   2.4392  ?   ?    56.742   2.1494  ?   ?       ?      ? 
1 1 1  -17   33   14 o   46.758   2.6247   22.045   2.4545   22.045   2.4545  ?   ?    46.758   2.6247  ?   ?       ?      ? 
1 1 1  -17   33   15 o   36.975   2.9162   13.827   2.1565   13.827   2.1565  ?   ?    36.975   2.9162  ?   ?       ?      ? 
1 1 1  -17   33   16 o   26.762   2.1179   6.5936   0.6261   9.0624   2.2794   5.6586   0.8632   29.792   3.8255   23.732   1.8187 6.060795 4.235847 
1 1 1  -17   33   17 o   15.415   3.3414   2.2775   0.6922   3.2348   2.1965   1.8371   1.0107   17.610   5.5743   13.219   3.6860 4.390883 6.682778 
1 1 1  -17   33   18 o   25.997   2.0590   6.6275   0.7309   9.6676   1.7910   4.5312   1.2349   30.865   2.9013   21.129   2.9225 9.736591 4.118038 
1 1 1  -17   33   19 o   13.890   3.1408   1.5895   0.7223   3.7018   1.8708   0.2611   1.1766   18.481   4.9578   9.2994   3.8573 9.181300 6.281577 
1 1 1  -17   33   20 o   35.352   2.2734   13.666   1.0131   8.9825   2.3593   17.191   1.7756   29.453   4.0052   41.251   2.1522 -11.79806 4.546783 
1 1 1  -17   33   21 o   13.992   3.5599   1.6582   0.9455   0.4362   2.2548   2.5405   1.6282   12.523   5.2748   15.462   4.7820 -2.939369 7.119742 
1 1 1  -17   33   22 o   7.0618   2.3631  -1.8462   0.6450  -0.5100   1.3394  -3.0874   1.2442   8.4994   3.8080   5.6242   2.7992 2.875141 4.726115 
1 1 1  -17   33   23 o   47.233   1.8441   22.621   1.2100   23.986   2.7617   21.556   2.1535   48.404   2.8528   46.063   2.3375 2.341202 3.688171 
1 1 1  -17   33   24 o   12.975   3.4400   1.3630   0.8645   0.6144   1.5852   2.2610   1.9016   11.053   4.5169   14.898   5.1897 -3.844253 6.880088 
1 1 1  -17   33   25 o   12.150   3.3616   1.1094   0.8149   1.0813   1.3916   1.1489   1.9661   11.494   4.3718   12.805   5.1078 -1.311109 6.723272 
1 1 1  -17   33   26 o   10.229   3.1647  -0.0127   0.7475  -0.4424   1.1274   0.8325   2.2180   7.7394   3.4798   12.718   5.2870 -4.979006 6.329355 
1 1 1  -17   33   27 o   17.676   3.4979   3.4761   0.8607   3.0720   1.3885   4.1349   2.2641   16.576   4.1852   18.776   5.6058 -2.200464 6.995755 
1 1 1  -17   33   28 f   12.618   3.7499   0.6544   1.0895   1.3763   1.6435  -0.7649   3.2317   12.454   4.7469   12.781   5.8065 -0.3274298 7.499842 
1 1 1  -17   33   29 o   12.907   3.5861   1.3182   0.9688   1.8893   1.6005   0.4424   2.4545   13.406   4.7522   12.407   5.3719 0.9990425 7.172155 
1 1 1  -17   33   30 o   22.308   3.6054   6.2736   1.0849   7.6155   1.7050   3.9260   2.9829   26.788   3.1823   17.828   6.4706 8.960077 7.210859 
1 1 1  -17   33   31 o   17.966   4.1627   3.8786   1.0731   3.3515   1.5483   5.0688   3.4959   16.819   4.5094   19.114   6.9984 -2.294899 8.325365 
1 1 1  -17   33   32 o   30.066   3.4716   10.364   1.2806   9.5631   1.9999   11.790   3.5604   29.761   3.3599   30.371   6.0762 -0.6101685 6.943288 
1 1 1  -17   33   33 o   10.581   3.4927  -0.6390   1.0672  -0.1659   1.5114  -1.7756   3.6311   9.1626   4.0767   12.000   5.6725 -2.837502 6.985480 
1 1 1  -17   33   34 o   17.474   3.7203   3.9172   1.1286   5.1732   1.6189   1.0260   3.7263   21.059   3.9888   13.890   6.2812 7.168750 7.440668 
1 1 1  -17   34    1 o   39.925   2.9097   16.079   1.6321   18.119   3.5819   14.371   2.9983   42.216   4.2424   37.634   3.9835 4.582390 5.819467 
1 1 1  -17   34    2 o   64.997   2.4372   42.710   2.2403   42.526   4.4759   42.894   4.4851   64.856   3.4506   65.138   3.4428 -0.2821121 4.874379 
1 1 1  -17   34    3 o   63.516   2.3255   40.552   2.0430   39.162   3.6065   42.369   4.7124   62.338   2.8927   64.695   3.6421 -2.356789 4.651062 
1 1 1  -17   34    4 o   34.636   3.2159   12.337   1.5414   11.213   3.3731   13.283   2.8385   33.085   5.0975   36.187   3.9221 -3.101208 6.431732 
1 1 1  -17   34    5 o   53.867   2.8914   29.631   2.1858   32.972   4.2977   26.173   4.4483   57.037   3.7675   50.697   4.3871 6.339367 5.782757 
1 1 1  -17   34    6 o   51.254   2.8064   26.668   2.0318   26.462   3.9444   26.886   4.1902   51.071   3.8617   51.437   4.0731 -0.3659897 5.612771 
1 1 1  -17   34    7 o   17.299   4.3028   2.7528   1.2723   2.7679   2.1565   2.7310   3.1027   16.727   5.5363   17.871   6.5882 -1.144117 8.605515 
1 1 1  -17   34    8 o   35.038   2.6138   12.472   1.2920   13.050   2.5344   11.870   2.6358   35.890   3.5308   34.187   3.8550 1.703041 5.227540 
1 1 1  -17   34    9 o   37.316   2.5356   14.024   1.8924   14.024   1.8924  ?   ?    37.316   2.5356  ?   ?       ?      ? 
1 1 1  -17   34   10 o   12.652   5.0813   0.8294   1.9630   0.8294   1.9630  ?   ?    12.652   5.0813  ?   ?       ?      ? 
1 1 1  -17   34   11 o   13.385   4.4767   1.7357   1.4100   1.7357   1.4100  ?   ?    13.385   4.4767  ?   ?       ?      ? 
1 1 1  -17   34   12 o   41.856   2.4771   17.646   2.0736   17.646   2.0736  ?   ?    41.856   2.4771  ?   ?       ?      ? 
1 1 1  -17   34   13 o   14.010   4.5923   1.9476   1.4838   1.9476   1.4838  ?   ?    14.010   4.5923  ?   ?       ?      ? 
1 1 1  -17   34   14 o   22.512   4.1321   5.3422   1.7910   5.3422   1.7910  ?   ?    22.512   4.1321  ?   ?       ?      ? 
1 1 1  -17   34   15 o   40.872   2.7209   16.887   2.2241   16.887   2.2241  ?   ?    40.872   2.7209  ?   ?       ?      ? 
1 1 1  -17   34   16 o   37.732   1.3893   14.175   0.5657   14.690   1.9569   13.965   0.7956   38.128   2.5662   37.336   1.0655 0.7918701 2.778575 
1 1 1  -17   34   17 o   33.689   1.9310   11.641   0.7632   11.093   2.2979   11.913   1.1428   32.947   3.4872   34.430   1.6596 -1.482895 3.861923 
1 1 1  -17   34   18 o   11.344   3.2766   0.5368   0.7567   1.3763   2.1105   0.0676   1.1796   13.760   5.3457   8.9269   3.7903 4.833463 6.553141 
1 1 1  -17   34   19 o   56.529   1.4823   32.399   1.1730   30.514   2.4975   34.068   2.2118   54.924   2.2736   58.134   1.9024 -3.210087 2.964508 
1 1 1  -17   34   20 o   20.687   3.0310   4.6580   0.8698   3.2809   1.8033   5.9412   1.6804   17.354   4.9511   24.021   3.4978 -6.666903 6.062017 
1 1 1  -17   34   21 o   21.673   3.3993   5.1306   1.0088   5.9044   2.2241   4.4882   1.8463   23.131   4.9513   20.216   4.6589 2.914776 6.798611 
1 1 1  -17   34   22 o   14.241   3.4995   1.9775   0.8762   1.3701   1.7326   2.5989   1.7725   12.868   4.8829   15.613   5.0142 -2.744946 6.998944 
1 1 1  -17   34   23 o   11.805   3.3165   0.9116   0.8281   1.2134   1.7449   0.6390   1.5759   12.533   4.8625   11.077   4.5113 1.456589 6.632918 
1 1 1  -17   34   24 o   27.275   2.5597   7.8685   0.9634   8.6845   1.7879   6.9151   2.0890   28.991   3.0836   25.560   4.0864 3.431087 5.119317 
1 1 1  -17   34   25 o   9.3173   3.1147  -1.9354   1.0382  -1.2380   1.7234  -2.9921   2.6112   8.8166   4.0887   9.8180   4.6999 -1.001436 6.229486 
1 1 1  -17   34   26 o   16.412   3.9429   2.7790   0.9543   2.1228   1.4039   4.1718   2.9798   13.971   4.4600   18.853   6.5034 -4.882639 7.885793 
1 1 1  -17   34   27 o   12.265   3.5343   0.7459   0.9635   1.5759   1.4531  -0.8878   2.8600   12.593   4.5215   11.936   5.4332 0.6569157 7.068502 
1 1 1  -17   34   28 o   14.618   3.8265   1.8394   1.1066   2.9368   1.6558  -0.3717   3.3362   16.013   4.7966   13.222   5.9632 2.790703 7.652958 
1 1 1  -17   34   29 o   14.329   3.8886   1.9847   0.9655   1.5268   1.4254   2.9460   2.9921   12.307   4.4724   16.352   6.3626 -4.045508 7.777173 
1 1 1  -17   34   30 o   23.263   3.9111   6.2567   1.0724   5.6003   1.5268   7.8059   3.6035   22.839   3.3425   23.688   7.0721 -0.8491688 7.822245 
1 1 1  -17   34   31 o   16.977   4.1908   3.5020   1.2335   3.8523   1.9476   2.8969   3.3638   17.743   5.1728   16.211   6.5949 1.531370 8.381559 
1 1 1  -17   34   32 o   26.878   3.8163   9.1245   1.3021   9.7229   2.1197   8.1715   3.3761   29.731   3.5648   24.026   6.7490 5.704617 7.632641 
1 1 1  -17   34   33 o   23.871   4.0090   6.6977   1.2186   4.0489   1.8309   11.969   3.6434   18.010   4.9376   29.731   6.3173 -11.72124 8.018022 
1 1 1  -17   35    1 o   54.263   2.4769   29.780   1.8750   30.324   4.1656   29.335   3.4099   54.649   3.8112   53.877   3.1645 0.7721252 4.953774 
1 1 1  -17   35    2 o   17.628   4.4259   2.0589   1.3767  -0.1567   2.1750   5.8798   3.7509   11.745   5.0707   23.512   7.2555 -11.76608 8.851762 
1 1 1  -17   35    3 o   51.054   2.6690   26.452   1.9263   25.405   3.7878   27.534   3.9199   50.025   3.7859   52.084   3.7630 -2.058502 5.337907 
1 1 1  -17   35    4 o   29.795   4.2384   9.4277   1.7536   11.624   3.6035   7.3451   3.4161   33.580   5.3655   26.011   6.5627 7.569031 8.476882 
1 1 1  -17   35    5 o   65.958   2.4911   44.015   2.3171   45.966   4.8998   42.265   4.3960   67.313   3.6396   64.604   3.4023 2.709099 4.982204 
1 1 1  -17   35    6 o   18.957   4.2599   3.0411   1.4143   0.2273   2.5037   6.6939   3.2502   13.076   5.5355   24.838   6.4766 -11.76165 8.519851 
1 1 1  -17   35    7 o   32.728   3.8463   11.392   1.6110   11.969   2.7003   10.540   3.9936   34.295   3.9369   31.160   6.6089 3.134663 7.692593 
1 1 1  -17   35    8 o   53.255   2.1314   28.508   2.2702   28.508   2.2702  ?   ?    53.255   2.1314  ?   ?       ?      ? 
1 1 1  -17   35    9 o   53.499   2.0327   28.757   2.1750   28.757   2.1750  ?   ?    53.499   2.0327  ?   ?       ?      ? 
1 1 1  -17   35   10 o   25.163   3.7785   6.4389   1.9016   6.4389   1.9016  ?   ?    25.163   3.7785  ?   ?       ?      ? 
1 1 1  -17   35   11 o   47.924   2.5448   23.157   2.4392   23.157   2.4392  ?   ?    47.924   2.5448  ?   ?       ?      ? 
1 1 1  -17   35   12 o   12.005   5.0071   0.3901   1.9999   0.3901   1.9999  ?   ?    12.005   5.0071  ?   ?       ?      ? 
1 1 1  -17   35   13 o   18.368   5.0654   3.6096   1.9200   3.6096   1.9200  ?   ?    18.368   5.0654  ?   ?       ?      ? 
1 1 1  -17   35   14 o   53.507   2.6065   28.926   2.7894   28.926   2.7894  ?   ?    53.507   2.6065  ?   ?       ?      ? 
1 1 1  -17   35   15 o   37.932   3.1585   14.629   2.3962   14.629   2.3962  ?   ?    37.932   3.1585  ?   ?       ?      ? 
1 1 1  -17   35   16 o   18.144   4.6313   3.5512   1.6865   3.5512   1.6865  ?   ?    18.144   4.6313  ?   ?       ?      ? 
1 1 1  -17   35   17 o   31.896   1.5339   10.550   0.5734   9.4618   1.6957   11.105   0.8663   30.524   2.7777   33.268   1.3020 -2.743973 3.067737 
1 1 1  -17   35   18 o   33.049   1.8807   10.636   0.7714   12.758   2.2979   9.5631   1.1612   35.298   3.2550   30.801   1.8850 4.496922 3.761415 
1 1 1  -17   35   19 o   35.108   2.1850   12.723   0.9735   12.190   2.6051   13.041   1.5544   34.311   3.7963   35.905   2.1646 -1.594738 4.370040 
1 1 1  -17   35   20 o   36.801   1.9204   13.884   0.9818   13.194   2.1596   14.460   1.8002   35.873   3.0100   37.728   2.3858 -1.854462 3.840863 
1 1 1  -17   35   21 o   16.262   3.3449   2.8843   0.8212   3.2717   1.6005   2.4760   1.6865   17.261   4.5654   15.263   4.8900 1.997545 6.689887 
1 1 1  -17   35   22 o   17.884   3.8359   3.5347   1.0341   3.5973   2.4760   3.4898   1.7756   18.049   5.9323   17.719   4.8645 0.3298798 7.671715 
1 1 1  -17   35   23 f   12.834   3.4268   1.4136   0.8387   1.1981   1.5084   1.6835   1.8893   12.001   4.5552   13.667   5.1207 -1.666556 6.853559 
1 1 1  -17   35   24 o   19.764   3.6320   4.4254   1.0267   5.3944   2.2149   3.5881   1.9139   21.742   5.1635   17.785   5.1092 3.956764 7.264044 
1 1 1  -17   35   25 o   21.222   3.3133   5.2229   1.0082   7.1578   1.8862   3.0013   2.1658   26.026   3.6237   16.418   5.5481 9.608561 6.626678 
1 1 1  -17   35   26 o   38.616   2.3024   16.647   1.0910   19.784   1.8155   11.922   2.7341   44.031   2.0617   33.202   4.1174 10.82933 4.604708 
1 1 1  -17   35   27 o   16.572   3.8583   3.0735   0.9974   2.8355   1.6036   3.4652   2.6388   15.803   4.7177   17.341   6.1065 -1.538416 7.716611 
1 1 1  -17   35   28 o   13.097   3.9203   0.7332   0.8783  -0.3564   1.1643   4.0796   3.5758   7.9233   3.5501   18.271   6.9908 -10.34762 7.840536 
1 1 1  -17   35   29 o   20.251   3.7533   4.8301   0.9752   4.5619   1.4438   5.3883   3.0044   20.258   3.7011   20.244   6.5308 0.1467514E-01 7.506615 
1 1 1  -17   35   30 o   10.211   3.5912  -2.4739   1.1593  -3.1979   1.6005  -0.5714   4.2056   6.6454   3.2827   13.777   6.3884 -7.131540 7.182447 
1 1 1  -17   35   31 o   19.600   4.1545   5.0306   1.2273   5.3914   1.8524   4.3223   3.6372   21.370   4.4780   17.831   6.9991 3.539236 8.309011 
1 1 1  -17   35   32 o   18.855   3.6120   4.2539   1.3294   7.0257   2.0060  -1.1919   3.9414   24.932   4.0230   12.777   6.0002 12.15467 7.224019 
1 1 1  -17   36    1 o   39.277   2.7158   15.197   1.4603   12.282   2.4453   19.519   3.6250   34.801   3.5133   43.754   4.1424 -8.953091 5.431652 
1 1 1  -17   36    2 o   32.607   4.1703   11.154   1.8734   9.2866   3.4775   13.336   4.0612   29.348   6.1248   35.867   5.6614 -6.519234 8.340556 
1 1 1  -17   36    3 o   40.144   3.3797   16.562   1.8876   12.478   3.5697   21.145   4.0059   34.806   5.1280   45.482   4.4038 -10.67622 6.759404 
1 1 1  -17   36    4 o   60.309   2.8003   37.202   2.3692   40.234   4.5711   33.939   4.9183   62.958   3.6303   57.661   4.2648 5.296581 5.600695 
1 1 1  -17   36    5 o   32.019   3.0991   10.470   1.3939   8.7306   2.6634   12.380   2.9245   29.202   4.5604   34.835   4.1976 -5.633806 6.198178 
1 1 1  -17   36    6 o   51.505   2.5096   26.390   1.7915   32.016   4.2332   22.263   3.1058   56.123   3.7713   46.887   3.3120 9.236347 5.019200 
1 1 1  -17   36    7 o   38.140   3.4060   14.989   1.8290   16.232   3.6065   13.710   3.7110   39.808   4.5299   36.472   5.0874 3.336105 6.811911 
1 1 1  -17   36    8 o   64.930   1.9611   42.360   2.5467   42.360   2.5467  ?   ?    64.930   1.9611  ?   ?       ?      ? 
1 1 1  -17   36    9 o   42.738   2.2390   18.386   1.9139   18.386   1.9139  ?   ?    42.738   2.2390  ?   ?       ?      ? 
1 1 1  -17   36   10 o   16.848   4.5059   3.0198   1.5483   3.0198   1.5483  ?   ?    16.848   4.5059  ?   ?       ?      ? 
1 1 1  -17   36   11 o   6.0151   2.9395  -2.2057   1.1735  -2.2057   1.1735  ?   ?    6.0151   2.9395  ?   ?       ?      ? 
1 1 1  -17   36   12 o   32.700   2.9452   10.832   1.9261   10.832   1.9261  ?   ?    32.700   2.9452  ?   ?       ?      ? 
1 1 1  -17   36   13 o   33.664   2.7148   11.468   1.8278   11.468   1.8278  ?   ?    33.664   2.7148  ?   ?       ?      ? 
1 1 1  -17   36   14 f   42.514   2.4026   18.260   2.0429   18.260   2.0429  ?   ?    42.514   2.4026  ?   ?       ?      ? 
1 1 1  -17   36   15 o   31.300   3.1358   9.9809   1.9630   9.9809   1.9630  ?   ?    31.300   3.1358  ?   ?       ?      ? 
1 1 1  -17   36   16 o   9.0668   4.1725  -1.2257   1.7510  -1.2257   1.7510  ?   ?    9.0668   4.1725  ?   ?       ?      ? 
1 1 1  -17   36   17 o   17.808   5.1342   3.4529   1.9292   3.4529   1.9292  ?   ?    17.808   5.1342  ?   ?       ?      ? 
1 1 1  -17   36   18 o   12.505   2.9183   1.4960   0.5960   0.7680   1.7080   1.8862   0.9155   11.723   4.7266   13.288   3.4241 -1.565485 5.836570 
1 1 1  -17   36   19 o   25.652   2.3683   6.8927   0.7847   6.3191   2.0029   7.2622   1.2902   24.573   4.0756   26.731   2.4134 -2.158710 4.736512 
1 1 1  -17   36   20 f   24.596   2.7959   6.4231   0.9142   6.3037   2.1320   6.5126   1.6005   24.040   4.5983   25.152   3.1817 -1.111372 5.591723 
1 1 1  -17   36   21 o   14.560   3.3896   2.2253   0.8064   2.1596   1.7326   2.2825   1.5084   14.510   4.9624   14.611   4.6188 -0.1011953 6.779266 
1 1 1  -17   36   22 o   16.098   3.6459   2.5647   0.9751   4.6418   2.2886   1.0230   1.6988   20.150   5.5187   12.046   4.7659 8.103507 7.291798 
1 1 1  -17   36   23 o   25.670   2.9067   7.2349   0.9897   6.0119   2.1627   8.2667   1.8248   23.150   4.8292   28.191   3.2364 -5.041319 5.813406 
1 1 1  -17   36   24 o   18.831   3.9560   4.1360   1.1298   4.1042   2.3439   4.1656   2.1811   18.739   5.7259   18.924   5.4602 -0.1855106 7.912014 
1 1 1  -17   36   25 o   13.885   3.7645   1.7583   1.0390   2.0398   1.8862   1.4131   2.3132   14.147   5.1444   13.623   5.4973 0.5244246 7.528948 
1 1 1  -17   36   26 o   17.072   4.0091   3.3402   1.1159   3.5758   2.5344   3.1549   1.9937   17.555   6.0018   16.590   5.3169 0.9647827 8.018145 
1 1 1  -17   36   27 o   13.604   3.8823   1.5115   1.0289   1.5145   1.5176   1.5053   3.1949   12.438   4.6033   14.770   6.2528 -2.331709 7.764539 
1 1 1  -17   36   28 f   15.109   3.8916   2.3687   0.9376   1.6957   1.3793   3.7970   2.9276   12.632   4.4181   17.586   6.4077 -4.954007 7.783175 
1 1 1  -17   36   29 o   13.561   3.8579   1.4605   1.0167   0.2550   1.5483   3.7663   2.9614   9.9486   4.2864   17.174   6.4157 -7.225618 7.715848 
1 1 1  -17   36   30 o   14.139   3.7178   1.2170   1.2221   3.4714   1.8155  -3.4253   3.7386   16.898   5.0148   11.380   5.4899 5.518072 7.435525 
1 1 1  -17   36   31 o   21.899   4.2507   6.1800   1.2498   5.5019   1.9108   7.4619   3.6127   21.442   4.5890   22.356   7.1564 -0.9139690 8.501314 
1 1 1  -17   36   32 o   18.073   4.0723   4.3448   1.1618   4.5988   1.7326   3.8277   3.5267   19.453   4.5331   16.693   6.7665 2.760029 8.144580 
1 1 1  -17   37    1 o   17.888   4.9840   2.0290   1.8870   0.7404   3.7693   3.3208   3.7786   16.276   6.8361   19.500   7.2544 -3.224272 9.967930 
1 1 1  -17   37    2 o   55.956   2.7984   31.803   2.2063   28.278   4.1533   35.798   4.7063   52.665   3.9432   59.247   3.9717 -6.582302 5.596727 
1 1 1  -17   37    3 o   20.838   5.0166   3.9486   1.8177   1.5606   3.2102   7.0656   4.1902   16.257   6.5109   25.419   7.6338 -9.162083 10.03323 
1 1 1  -17   37    4 o   37.876   3.5057   14.479   1.7438   13.366   2.7986   16.318   4.6264   36.215   3.8639   39.537   5.8507 -3.322502 7.011467 
1 1 1  -17   37    5 o   35.284   3.3335   12.984   1.6260   10.964   3.4468   14.789   3.0781   32.518   5.2998   38.050   4.0449 -5.531601 6.666998 
1 1 1  -17   37    6 o   63.468   2.7121   41.078   2.4304   41.156   5.0258   41.005   4.7063   63.486   3.9582   63.450   3.7087 0.3610611E-01 5.424138 
1 1 1  -17   37    7 o   38.212   3.8000   15.564   1.9551   12.180   3.9567   18.868   3.8646   33.586   6.1168   42.839   4.5106 -9.252636 7.600084 
1 1 1  -17   37    8 o   28.651   3.8010   8.3773   2.1780   8.3773   2.1780  ?   ?    28.651   3.8010  ?   ?       ?      ? 
1 1 1  -17   37    9 o   14.274   4.9675   1.9200   1.7418   1.9200   1.7418  ?   ?    14.274   4.9675  ?   ?       ?      ? 
1 1 1  -17   37   10 o   23.084   4.1792   5.6279   1.8586   5.6279   1.8586  ?   ?    23.084   4.1792  ?   ?       ?      ? 
1 1 1  -17   37   11 o   19.608   5.2904   4.1564   2.1228   4.1564   2.1228  ?   ?    19.608   5.2904  ?   ?       ?      ? 
1 1 1  -17   37   12 o   20.550   5.5975   4.6049   2.3624   4.6049   2.3624  ?   ?    20.550   5.5975  ?   ?       ?      ? 
1 1 1  -17   37   13 o   18.503   5.6040   3.6772   2.2518   3.6772   2.2518  ?   ?    18.503   5.6040  ?   ?       ?      ? 
1 1 1  -17   37   14 o   53.608   2.6733   29.150   2.8662   29.150   2.8662  ?   ?    53.608   2.6733  ?   ?       ?      ? 
1 1 1  -17   37   15 o   18.476   5.6834   3.7018   2.3040   3.7018   2.3040  ?   ?    18.476   5.6834  ?   ?       ?      ? 
1 1 1  -17   37   16 o   37.040   2.6665   13.950   1.9753   13.950   1.9753  ?   ?    37.040   2.6665  ?   ?       ?      ? 
1 1 1  -17   37   17 o   12.086   4.6918   1.0721   1.6251   1.0721   1.6251  ?   ?    12.086   4.6918  ?   ?       ?      ? 
1 1 1  -17   37   18 o   32.252   3.5337   10.767   2.2794   10.767   2.2794  ?   ?    32.252   3.5337  ?   ?       ?      ? 
1 1 1  -17   37   19 o   15.988   2.8800   2.7952   0.6775   1.6343   1.7265   3.5451   1.1151   13.393   4.9167   18.583   3.0005 -5.189360 5.759902 
1 1 1  -17   37   20 o   36.683   1.6591   13.473   0.8420   15.640   1.9907   11.886   1.4592   39.140   2.5430   34.225   2.1318 4.915085 3.318296 
1 1 1  -17   37   21 o   21.539   3.3193   5.0410   0.9663   6.5188   2.2794   3.9537   1.6773   24.198   4.8810   18.880   4.4996 5.318615 6.638569 
1 1 1  -17   37   22 o   10.240   2.9567  -0.3725   0.7772  -2.2333   1.4438   1.7971   1.6835   6.9389   3.3595   13.542   4.8663 -6.602950 5.913352 
1 1 1  -17   37   23 o   12.441   3.6546   0.7329   1.0658   1.4408   2.2211   0.0799   2.0490   13.618   5.4299   11.263   4.8928 2.354958 7.309120 
1 1 1  -17   37   24 o   10.302   3.1667  -0.1035   0.8140  -0.8479   1.3363   1.0568   2.0828   7.9216   3.6453   12.682   5.1793 -4.760503 6.333462 
1 1 1  -17   37   25 o   16.137   4.0080   2.8641   1.1412   2.3531   2.2733   3.3792   2.2917   15.151   5.6288   17.123   5.7072 -1.971587 8.015936 
1 1 1  -17   37   26 o   16.134   3.9734   2.9777   1.1045   3.1519   2.4576   2.8355   2.0060   16.529   5.8857   15.738   5.3396 0.7907181 7.946867 
1 1 1  -17   37   27 o   10.379   3.4586  -1.1252   0.9529  -1.9937   1.3578   0.9185   3.1949   6.7431   3.2636   14.014   6.0990 -7.271008 6.917288 
1 1 1  -17   37   28 o   12.128   3.6186   0.8862   0.8586   0.2365   1.2257   2.4054   2.8662   9.0591   3.8556   15.196   6.1246 -6.137166 7.237180 
1 1 1  -17   37   29 o   13.362   3.8955   1.3911   1.0850   1.6650   1.5790   0.7895   3.4683   12.692   4.6959   14.033   6.2167 -1.341490 7.790974 
1 1 1  -17   37   30 o   19.542   3.8975   4.9480   1.1884   5.8675   1.7203   2.8938   3.8431   22.987   3.7419   16.096   6.8381 6.890926 7.794969 
1 1 1  -17   37   31 o   22.592   3.7388   7.0966   1.1857   8.7921   1.7695   3.6526   3.5942   28.523   3.1018   16.661   6.8039 11.86207 7.477597 
1 1 1  -17   38    1 o   27.366   4.7793   8.2187   1.8350   7.0257   3.4130   9.6061   3.9690   25.253   6.6610   29.479   6.8554 -4.226789 9.558528 
1 1 1  -17   38    2 o   34.219   4.1584   12.672   1.9163   14.767   3.6434   10.346   4.0427   37.804   4.8188   30.635   6.7786 7.169342 8.316856 
1 1 1  -17   38    3 o   45.741   2.9446   21.510   1.8511   21.959   3.2840   20.930   4.2424   46.445   3.5353   45.036   4.7100 1.408298 5.889208 
1 1 1  -17   38    4 o   14.521   4.3857  -2.4253   1.8438   3.0228   3.8492  -7.4342   3.5389   19.078   7.2666   9.9647   4.9125 9.113540 8.771345 
1 1 1  -17   38    5 o   47.778   3.2874   23.587   2.2156   21.894   4.4575   25.261   4.4052   46.007   4.8443   49.548   4.4454 -3.541260 6.574895 
1 1 1  -17   38    6 o   12.881   4.1010  -1.1949   1.5429  -1.2841   3.4959  -1.1244   2.7617   13.657   6.1346   12.105   5.4442 1.552012 8.201948 
1 1 1  -17   38    7 o   57.081   2.9686   33.837   2.3543   27.261   4.7677   40.252   4.6510   51.373   4.6403   62.790   3.7036 -11.41663 5.937133 
1 1 1  -17   38    8 o   56.742   2.6501   32.557   3.0075   32.557   3.0075  ?   ?    56.742   2.6501  ?   ?       ?      ? 
1 1 1  -17   38    9 o   54.048   2.8704   29.617   3.1027   29.617   3.1027  ?   ?    54.048   2.8704  ?   ?       ?      ? 
1 1 1  -17   38   10 o   27.014   3.6731   7.4742   1.9845   7.4742   1.9845  ?   ?    27.014   3.6731  ?   ?       ?      ? 
1 1 1  -17   38   11 o   15.476   5.7103   2.1166   2.3316   2.1166   2.3316  ?   ?    15.476   5.7103  ?   ?       ?      ? 
1 1 1  -17   38   12 o   11.421   4.8052   0.2949   1.8678   0.2949   1.8678  ?   ?    11.421   4.8052  ?   ?       ?      ? 
1 1 1  -17   38   13 o   40.472   2.5124   16.604   2.0337   16.604   2.0337  ?   ?    40.472   2.5124  ?   ?       ?      ? 
1 1 1  -17   38   14 o   28.000   3.4395   8.0548   1.9261   8.0548   1.9261  ?   ?    28.000   3.4395  ?   ?       ?      ? 
1 1 1  -17   38   15 o   40.759   2.9017   16.961   2.3654   16.961   2.3654  ?   ?    40.759   2.9017  ?   ?       ?      ? 
1 1 1  -17   38   16 o   16.968   5.6726   3.0536   2.2641   3.0536   2.2641  ?   ?    16.968   5.6726  ?   ?       ?      ? 
1 1 1  -17   38   17 o   19.674   5.1763   4.3131   2.0644   4.3131   2.0644  ?   ?    19.674   5.1763  ?   ?       ?      ? 
1 1 1  -17   38   18 o   43.889   2.3028   19.572   2.0214   19.572   2.0214  ?   ?    43.889   2.3028  ?   ?       ?      ? 
1 1 1  -17   38   19 o   27.056   4.0818   7.7199   2.2088   7.7199   2.2088  ?   ?    27.056   4.0818  ?   ?       ?      ? 
1 1 1  -17   38   20 o   24.150   3.2335   7.1012   0.8992   4.1902   2.5620   8.6753   1.3855   19.134   6.0150   29.166   2.3751 -10.03282 6.466980 
1 1 1  -17   38   21 o   16.788   3.5462   3.1397   0.8975   3.5328   1.9907   2.8170   1.6343   17.652   5.2536   15.924   4.7645 1.727477 7.092309 
1 1 1  -17   38   22 o   20.300   3.5592   4.7365   1.0015   4.4575   2.3562   4.9428   1.7418   19.490   5.6919   21.109   4.2750 -1.619085 7.118491 
1 1 1  -17   38   23 o   16.517   3.3811   3.0922   0.8617   3.9997   1.7142   2.1750   1.7326   18.744   4.6005   14.290   4.9561 4.454155 6.762243 
1 1 1  -17   38   24 o   31.879   2.5312   10.821   1.1328   12.168   2.2548   9.4618   2.2764   34.011   3.3149   29.748   3.8261 4.262875 5.062358 
1 1 1  -17   38   25 o   35.565   2.4477   13.503   1.2165   10.804   2.3501   16.398   2.5221   31.712   3.7053   39.417   3.1993 -7.705183 4.895391 
1 1 1  -17   38   26 o   16.385   3.8374   3.1476   1.0568   3.9690   2.1166   2.3286   2.1105   18.088   5.4242   14.682   5.4296 3.406097 7.674808 
1 1 1  -17   38   27 o   9.0735   2.9065  -0.7144   0.8025   0.2335   1.2564  -2.3900   2.2211   9.1613   3.9015   8.9857   4.3094 0.1756134 5.813097 
1 1 1  -17   38   28 o   11.094   3.6603  -0.9062   1.1269  -1.9354   1.6773   1.2012   3.4345   7.8139   3.7468   14.374   6.2891 -6.559838 7.320596 
1 1 1  -17   38   29 o   12.112   3.8745   0.1275   1.0985  -1.0107   1.5698   2.7802   3.6587   8.3081   3.8719   15.916   6.7123 -7.607704 7.748983 
1 1 1  -17   38   30 o   12.499   3.8290   0.6568   1.1325   1.4899   1.5421  -1.6466   4.2639   12.099   4.6020   12.900   6.1210 -0.8010530 7.658031 
1 1 1  -17   39    1 o   18.356   5.0102   2.4188   1.8872   0.7035   3.5635   4.3499   4.0120   15.724   6.6276   20.988   7.5154 -5.263751 10.02035 
1 1 1  -17   39    2 o   43.900   3.2423   20.240   1.8859   21.615   3.2133   18.288   4.5650   46.038   3.4898   41.762   5.4654 4.275761 6.484594 
1 1 1  -17   39    3 o   31.984   4.4667   11.194   1.9329   10.955   3.5635   11.477   4.2240   31.800   5.8197   32.169   6.7777 -0.3693256 8.933472 
1 1 1  -17   39    4 o   31.580   4.7793   10.788   2.0383   8.0824   3.5205   14.509   4.8415   26.970   6.5767   36.190   6.9364 -9.219599 9.558588 
1 1 1  -17   39    5 o   24.025   5.1943   6.0846   2.0118   3.1212   3.6772   9.6645   4.4421   18.888   7.1292   29.163   7.5564 -10.27471 10.38865 
1 1 1  -17   39    6 f   43.362   3.5997   19.627   2.1593   19.406   3.8492   19.910   4.9183   43.308   4.4440   43.415   5.6642 -0.1069756 7.199461 
1 1 1  -17   39    7 o   50.188   2.5372   25.482   2.5467   25.482   2.5467  ?   ?    50.188   2.5372  ?   ?       ?      ? 
1 1 1  -17   39    8 o   53.331   2.3617   28.739   2.5190   28.739   2.5190  ?   ?    53.331   2.3617  ?   ?       ?      ? 
1 1 1  -17   39    9 o   33.853   2.6951   11.621   1.8248   11.621   1.8248  ?   ?    33.853   2.6951  ?   ?       ?      ? 
1 1 1  -17   39   10 f   20.207   4.3801   4.3960   1.7203   4.3960   1.7203  ?   ?    20.207   4.3801  ?   ?       ?      ? 
1 1 1  -17   39   11 o   16.361   4.8658   2.8662   1.7080   2.8662   1.7080  ?   ?    16.361   4.8658  ?   ?       ?      ? 
1 1 1  -17   39   12 o   30.098   3.4958   9.3143   2.1043   9.3143   2.1043  ?   ?    30.098   3.4958  ?   ?       ?      ? 
1 1 1  -17   39   13 o   27.852   3.3972   7.9749   1.8924   7.9749   1.8924  ?   ?    27.852   3.3972  ?   ?       ?      ? 
1 1 1  -17   39   14 o   16.331   5.3273   2.8293   1.9968   2.8293   1.9968  ?   ?    16.331   5.3273  ?   ?       ?      ? 
1 1 1  -17   39   15 o   37.132   3.7229   14.325   2.7648   14.325   2.7648  ?   ?    37.132   3.7229  ?   ?       ?      ? 
1 1 1  -17   39   16 o   22.243   4.8443   5.4620   2.0951   5.4620   2.0951  ?   ?    22.243   4.8443  ?   ?       ?      ? 
1 1 1  -17   39   17 f   19.435   5.2221   4.2424   2.0736   4.2424   2.0736  ?   ?    19.435   5.2221  ?   ?       ?      ? 
1 1 1  -17   39   18 o   32.163   4.2026   10.955   2.7034   10.955   2.7034  ?   ?    32.163   4.2026  ?   ?       ?      ? 
1 1 1  -17   39   19 o   11.060   4.6373   0.4239   1.7295   0.4239   1.7295  ?   ?    11.060   4.6373  ?   ?       ?      ? 
1 1 1  -17   39   20 o   9.7997   2.9364   0.3042   0.6134  -0.1505   1.9692   0.5100   0.8909   10.809   4.7455   8.7902   3.4596 2.019032 5.872724 
1 1 1  -17   39   21 o   13.092   3.4872   1.5478   0.8507   1.9046   2.0582   1.2964   1.4500   14.175   5.3380   12.009   4.4886 2.166410 6.974403 
1 1 1  -17   39   22 o   22.081   3.6266   5.8224   1.0951   4.1533   2.8416   6.8690   1.7818   18.677   6.3551   25.485   3.4958 -6.807669 7.253129 
1 1 1  -17   39   23 o   28.258   2.6106   8.5242   1.0340   10.009   2.1135   7.1025   2.0244   30.791   3.4321   25.726   3.9347 5.064987 5.221218 
1 1 1  -17   39   24 o   9.3150   3.0411  -1.1358   0.9446  -0.6543   1.8739  -1.6251   1.9046   9.7715   4.4344   8.8584   4.1627 0.9131346 6.082107 
1 1 1  -17   39   25 o   14.622   3.8809   2.2498   1.0929   2.5467   2.0767   1.9200   2.3071   15.084   5.4064   14.160   5.5691 0.9243984 7.761739 
1 1 1  -17   39   26 o   13.077   3.7827   1.3727   1.0877   1.3947   1.8770   1.3425   2.5866   12.603   5.0022   13.550   5.6757 -0.9463196 7.565472 
1 1 1  -17   39   27 o   12.443   3.8300   0.5737   1.2589   1.2319   2.7034   0.0000   2.3562   13.454   5.7260   11.432   5.0880 2.022623 7.659988 
1 1 1  -17   39   28 f   18.792   4.7161   4.8761   1.5637   4.9121   2.6880   4.8261   3.7386   19.118   6.1783   18.466   7.1271 0.6520596 9.432240 
1 1 1  -17   39   29 o   10.124   3.4014  -0.6930   0.8940  -1.1459   1.2288   0.5161   3.2809   7.0233   3.3129   13.224   5.9415 -6.200898 6.802701 
1 1 1  -17   39   30 o   12.906   3.3378   0.1326   1.0955   3.0874   1.4684  -8.5463   4.3131   15.894   4.4466   9.9192   4.9791 5.974552 6.675591 
1 1 1  -17   40    1 o   30.363   4.3134   10.694   1.6836   13.041   2.8047   7.1700   4.2117   35.591   3.9403   25.135   7.6744 10.45534 8.626858 
1 1 1  -17   40    2 o   36.592   4.1451   15.158   1.9539   21.357   3.8400   8.7368   3.9782   45.450   4.2244   27.733   7.1331 17.71678 8.290164 
1 1 1  -17   40    3 o   46.057   3.2131   22.308   2.0410   24.674   3.7847   19.538   4.4298   48.982   3.8634   43.132   5.1352 5.849957 6.426159 
1 1 1  -17   40    4 o   30.840   4.3869   10.792   1.9162   16.951   3.9076   4.8660   3.7601   40.272   4.8515   21.409   7.3104 18.86262 8.773806 
1 1 1  -17   40    5 o   22.250   4.7888   3.6947   2.0726  -2.5774   3.7939   11.247   4.5681   13.148   6.0854   31.353   7.3958 -18.20594 9.577624 
1 1 1  -17   40    6 o   23.486   5.1142   6.0807   1.9657   8.3435   3.7724   3.6188   4.1042   27.106   6.9310   19.866   7.5219 7.239727 10.22831 
1 1 1  -17   40    7 o   33.650   2.8894   11.520   1.9446   11.520   1.9446  ?   ?    33.650   2.8894  ?   ?       ?      ? 
1 1 1  -17   40    8 o   44.688   2.7910   20.309   2.4945   20.309   2.4945  ?   ?    44.688   2.7910  ?   ?       ?      ? 
1 1 1  -17   40    9 o   40.492   2.7198   16.672   2.2026   16.672   2.2026  ?   ?    40.492   2.7198  ?   ?       ?      ? 
1 1 1  -17   40   10 o   25.580   3.6088   6.7430   1.8463   6.7430   1.8463  ?   ?    25.580   3.6088  ?   ?       ?      ? 
1 1 1  -17   40   11 o   21.021   4.7828   4.8353   1.9661   4.8353   1.9661  ?   ?    21.021   4.7828  ?   ?       ?      ? 
1 1 1  -17   40   12 o   19.557   4.9491   4.2271   1.9384   4.2271   1.9384  ?   ?    19.557   4.9491  ?   ?       ?      ? 
1 1 1  -17   40   13 o   25.283   4.9954   7.0318   2.4361   7.0318   2.4361  ?   ?    25.283   4.9954  ?   ?       ?      ? 
1 1 1  -17   40   14 o   24.105   4.6521   6.3406   2.1627   6.3406   2.1627  ?   ?    24.105   4.6521  ?   ?       ?      ? 
1 1 1  -17   40   15 o   31.168   3.2427   10.024   2.0214   10.024   2.0214  ?   ?    31.168   3.2427  ?   ?       ?      ? 
1 1 1  -17   40   16 o   14.965   5.6817   1.9999   2.3470   1.9999   2.3470  ?   ?    14.965   5.6817  ?   ?       ?      ? 
1 1 1  -17   40   17 o   13.205   5.4647   0.9001   2.3531   0.9001   2.3531  ?   ?    13.205   5.4647  ?   ?       ?      ? 
1 1 1  -17   40   18 o   5.5636   2.7590  -2.6419   1.1581  -2.6419   1.1581  ?   ?    5.5636   2.7590  ?   ?       ?      ? 
1 1 1  -17   40   19 o   14.799   5.8822   1.8002   2.5989   1.8002   2.5989  ?   ?    14.799   5.8822  ?   ?       ?      ? 
1 1 1  -17   40   20 o   17.315   5.0437   3.4253   1.8524   3.4253   1.8524  ?   ?    17.315   5.0437  ?   ?       ?      ? 
1 1 1  -17   40   21 o   11.168   3.3682   0.4957   0.8053   0.4915   2.5375   0.4977   1.1796   12.748   5.4898   9.5886   3.9038 3.159074 6.736331 
1 1 1  -17   40   22 f   13.126   3.4842   1.6180   0.8718   1.6527   1.8893   1.5882   1.6189   13.386   5.0931   12.866   4.7560 0.5198116 6.968454 
1 1 1  -17   40   23 o   38.657   2.4496   14.952   1.2592   24.591   3.3393   9.1177   2.0214   48.047   3.4750   29.267   3.4533 18.77948 4.899111 
1 1 1  -17   40   24 f   12.273   3.5594   1.0502   0.9806   1.1182   1.7879   0.9677   2.1719   12.050   4.8453   12.495   5.2154 -0.4451332 7.118798 
1 1 1  -17   40   25 o   23.410   3.3286   6.4323   1.0740   7.6401   2.0797   5.1425   2.2211   26.347   3.9468   20.473   5.3611 5.874138 6.657231 
1 1 1  -17   40   26 o   8.3731   2.8505  -2.6159   1.0106  -1.3855   2.0367  -3.8277   2.0060   9.2842   4.3514   7.4620   3.6834 1.822201 5.701084 
1 1 1  -17   40   27 o   8.4410   2.9140  -3.2488   1.1243  -3.7018   2.1504  -2.7525   2.3562   7.8949   3.8888   8.9871   4.3409 -1.092216 5.828028 
1 1 1  -17   40   28 o   24.464   3.7157   7.6606   1.2722   9.7321   2.3654   5.2500   2.7525   29.358   4.0286   19.570   6.2448 9.788670 7.431461 
1 1 1  -17   40   29 o   10.917   3.6479  -0.4102   0.9865  -1.1336   1.3425   1.5944   3.7202   7.3943   3.4805   14.439   6.4122 -7.044879 7.295897 
1 1 1  -17   41    1 o   39.836   3.8431   16.791   2.1498   14.779   3.9383   19.209   4.7339   37.298   5.2795   42.374   5.5860 -5.075466 7.686104 
1 1 1  -17   41    2 o   30.280   5.1318   10.677   2.1801   12.141   4.1134   9.0255   4.6387   32.891   6.4840   27.669   7.9561 5.221481 10.26360 
1 1 1  -17   41    3 o   49.840   3.3975   26.084   2.3907   28.312   4.9828   24.029   4.5957   51.883   4.8019   47.796   4.8076 4.087502 6.794982 
1 1 1  -17   41    4 o   54.310   3.2477   30.855   2.4905   33.411   5.1886   28.496   4.7892   56.469   4.5942   52.151   4.5917 4.317482 6.495415 
1 1 1  -17   41    5 o   19.259   5.0454   2.8596   2.0308   5.9935   3.8185  -0.7004   4.3377   22.995   7.3570   15.522   6.9062 7.472480 10.09071 
1 1 1  -17   41    6 o   39.423   4.4631   17.346   2.3700   19.695   4.5097   14.746   4.9951   43.026   5.2407   35.820   7.2257 7.205513 8.926105 
1 1 1  -17   41    7 o   21.984   4.8665   5.2838   2.0828   5.2838   2.0828  ?   ?    21.984   4.8665  ?   ?       ?      ? 
1 1 1  -17   41    8 o   21.253   4.8218   4.9459   2.0029   4.9459   2.0029  ?   ?    21.253   4.8218  ?   ?       ?      ? 
1 1 1  -17   41    9 o   12.122   4.8396   0.9185   1.7664   0.9185   1.7664  ?   ?    12.122   4.8396  ?   ?       ?      ? 
1 1 1  -17   41   10 o   16.814   5.8691   2.9061   2.4330   2.9061   2.4330  ?   ?    16.814   5.8691  ?   ?       ?      ? 
1 1 1  -17   41   11 o   14.545   5.6401   1.6957   2.3470   1.6957   2.3470  ?   ?    14.545   5.6401  ?   ?       ?      ? 
1 1 1  -17   41   12 o   21.473   4.9482   5.1057   2.0828   5.1057   2.0828  ?   ?    21.473   4.9482  ?   ?       ?      ? 
1 1 1  -17   41   13 o   26.451   4.0185   7.3359   2.1258   7.3359   2.1258  ?   ?    26.451   4.0185  ?   ?       ?      ? 
1 1 1  -17   41   14 o   8.7382   3.8582  -0.2918   1.3210  -0.2918   1.3210  ?   ?    8.7382   3.8582  ?   ?       ?      ? 
1 1 1  -17   41   15 o   11.446   4.9059   0.1935   2.0091   0.1935   2.0091  ?   ?    11.446   4.9059  ?   ?       ?      ? 
1 1 1  -17   41   16 o   16.515   5.8052   2.8846   2.3839   2.8846   2.3839  ?   ?    16.515   5.8052  ?   ?       ?      ? 
1 1 1  -17   41   17 o   30.284   3.2207   9.5355   1.9507   9.5355   1.9507  ?   ?    30.284   3.2207  ?   ?       ?      ? 
1 1 1  -17   41   18 o   14.463   5.6247   1.8432   2.3378   1.8432   2.3378  ?   ?    14.463   5.6247  ?   ?       ?      ? 
1 1 1  -17   41   19 o   18.097   5.2200   3.7847   1.9937   3.7847   1.9937  ?   ?    18.097   5.2200  ?   ?       ?      ? 
1 1 1  -17   41   20 o   23.156   5.8990   6.4758   2.7402   6.4758   2.7402  ?   ?    23.156   5.8990  ?   ?       ?      ? 
1 1 1  -17   41   21 o   20.944   4.8010   5.0258   1.9692   5.0258   1.9692  ?   ?    20.944   4.8010  ?   ?       ?      ? 
1 1 1  -17   41   22 o   14.898   3.6874   2.3374   0.9102   1.8616   2.7863   2.5682   1.3517   14.754   6.0022   15.042   4.2850 -0.2877598 7.374740 
1 1 1  -17   41   23 o   10.656   3.2169   0.2663   0.8577  -0.3871   1.5667   1.0568   1.8954   9.1778   4.1150   12.135   4.9458 -2.956807 6.433827 
1 1 1  -17   41   24 o   13.506   3.8000   1.5330   1.0372   0.5837   1.7050   3.0075   2.6481   10.916   4.5919   16.095   6.0560 -5.178818 7.600039 
1 1 1  -17   41   25 o   10.899   3.5440  -0.6811   1.1381  -1.4746   1.8401   0.6052   2.9829   8.6746   4.0807   13.123   5.7954 -4.448056 7.087959 
1 1 1  -17   41   26 o   10.709   3.3776  -0.3233   1.0550   0.9062   2.2487  -1.4100   1.9876   12.303   5.2288   9.1153   4.2770 3.187491 6.755172 
1 1 1  -17   41   27 o   7.9502   2.7078  -1.6819   0.7952  -2.0122   1.2995  -1.1612   2.0490   6.4564   3.1434   9.4441   4.4099 -2.987706 5.415556 
1 1 1  -17   41   28 o   17.452   4.1005   3.6669   1.2067   1.3578   1.9937   7.2069   3.0566   12.374   5.0626   22.531   6.4518 -10.15763 8.200928 
1 1 1  -17   42    1 o   40.908   3.4205   17.567   1.9543   19.796   4.4267   15.805   3.4990   43.059   5.1403   38.757   4.5140 4.301872 6.840945 
1 1 1  -17   42    2 o   18.969   4.8664   2.5371   1.9899   6.3498   3.6127  -2.1381   4.4298   23.433   7.0984   14.505   6.6588 8.928526 9.732771 
1 1 1  -17   42    3 o   30.269   5.1808   10.890   2.1831   12.045   3.8615   9.3880   5.0227   32.764   6.1201   27.774   8.3612 4.990669 10.36170 
1 1 1  -17   42    4 o   16.639   5.0343   0.7803   2.1248   1.8002   3.8369  -0.4854   4.7616   17.024   7.0040   16.253   7.2335 0.7712955 10.06870 
1 1 1  -17   42    5 o   13.799   4.5559  -3.1756   2.2133  -2.1842   4.1687  -4.2977   4.7186   13.959   6.4296   13.639   6.4564 0.3195982 9.111742 
1 1 1  -17   42    6 o   18.625   4.9699   3.8339   1.8862   3.8339   1.8862  ?   ?    18.625   4.9699  ?   ?       ?      ? 
1 1 1  -17   42    7 o   39.458   2.7483   15.898   2.1688   15.898   2.1688  ?   ?    39.458   2.7483  ?   ?       ?      ? 
1 1 1  -17   42    8 o   18.439   4.5866   3.7355   1.6865   3.7355   1.6865  ?   ?    18.439   4.5866  ?   ?       ?      ? 
1 1 1  -17   42    9 o   18.847   4.9957   3.9383   1.9139   3.9383   1.9139  ?   ?    18.847   4.9957  ?   ?       ?      ? 
1 1 1  -17   42   10 o   29.063   3.8105   8.8043   2.2149   8.8043   2.2149  ?   ?    29.063   3.8105  ?   ?       ?      ? 
1 1 1  -17   42   11 o   14.558   5.4918   1.8801   2.1811   1.8801   2.1811  ?   ?    14.558   5.4918  ?   ?       ?      ? 
1 1 1  -17   42   12 o   20.684   4.7020   4.7401   1.9016   4.7401   1.9016  ?   ?    20.684   4.7020  ?   ?       ?      ? 
1 1 1  -17   42   13 o   12.140   4.9678   0.7895   1.9200   0.7895   1.9200  ?   ?    12.140   4.9678  ?   ?       ?      ? 
1 1 1  -17   42   14 o   11.180   4.9211  -0.2273   2.1289  -0.2273   2.1289  ?   ?    11.180   4.9211  ?   ?       ?      ? 
1 1 1  -17   42   15 o   10.405   4.7603  -1.1643   2.2426  -1.1643   2.2426  ?   ?    10.405   4.7603  ?   ?       ?      ? 
1 1 1  -17   42   16 o   18.354   5.1273   3.8492   1.9538   3.8492   1.9538  ?   ?    18.354   5.1273  ?   ?       ?      ? 
1 1 1  -17   42   17 o   13.785   5.6899   1.2012   2.5405   1.2012   2.5405  ?   ?    13.785   5.6899  ?   ?       ?      ? 
1 1 1  -17   42   18 o   13.385   5.0695   1.6589   1.8647   1.6589   1.8647  ?   ?    13.385   5.0695  ?   ?       ?      ? 
1 1 1  -17   42   19 o   21.574   5.5001   5.5142   2.3808   5.5142   2.3808  ?   ?    21.574   5.5001  ?   ?       ?      ? 
1 1 1  -17   42   20 o   25.077   4.0425   6.7922   2.0275   6.7922   2.0275  ?   ?    25.077   4.0425  ?   ?       ?      ? 
1 1 1  -17   42   21 o   15.441   5.6237   2.6327   2.2548   2.6327   2.2548  ?   ?    15.441   5.6237  ?   ?       ?      ? 
1 1 1  -17   42   22 o   11.502   4.7710   0.7834   1.8002   0.7834   1.8002  ?   ?    11.502   4.7710  ?   ?       ?      ? 
1 1 1  -17   42   23 o   24.273   3.2751   6.6408   1.0054   7.5571   2.7218   6.1041   1.5944   24.696   5.6331   23.850   3.3425 0.8468266 6.550166 
1 1 1  -17   42   24 o   11.756   3.5066  -0.7361   1.1150   3.1212   2.5651  -3.7018   1.9722   16.072   5.9776   7.4406   3.6679 8.631671 7.013201 
1 1 1  -17   42   25 o   11.605   3.6761  -0.0057   1.2067   0.3533   1.9937  -0.5560   3.0566   11.092   4.8226   12.118   5.5496 -1.025201 7.352246 
1 1 1  -17   42   26 o   19.890   3.9821   5.0886   1.1475   4.6817   1.9937   5.6402   2.7034   19.380   5.0814   20.400   6.1326 -1.019650 7.964267 
1 1 1  -17   42   27 o   12.505   5.5392   0.6144   2.7525   0.6144   2.7525  ?   ?    12.505   5.5392  ?   ?       ?      ? 
1 1 1  -17   43    1 o   17.546   4.8488   2.6576   1.7376   2.4975   3.7540   2.7955   3.2348   17.652   7.0527   17.440   6.6560 0.2119541 9.697550 
1 1 1  -17   43    2 o   51.934   3.0550   28.313   2.2336   32.649   4.7247   24.425   4.2363   55.744   4.2379   48.124   4.4015 7.620106 6.110063 
1 1 1  -17   43    3 o   36.256   3.5948   14.048   1.8241   14.844   4.0335   13.391   3.3300   37.006   5.4499   35.507   4.6893 1.499058 7.189640 
1 1 1  -17   43    4 o   14.475   4.6522  -1.4869   2.0920  -0.6113   3.9045  -2.4975   4.5066   14.648   6.5338   14.301   6.6244 0.3469582 9.304479 
1 1 1  -17   43    5 o   20.432   5.2673   4.2566   2.0603   6.0856   3.8922   2.1995   4.3776   22.815   7.4377   18.049   7.4606 4.765125 10.53470 
1 1 1  -17   43    6 o   11.016   4.4766   0.6267   1.5483   0.6267   1.5483  ?   ?    11.016   4.4766  ?   ?       ?      ? 
1 1 1  -17   43    7 o   40.793   2.7638   17.019   2.2548   17.019   2.2548  ?   ?    40.793   2.7638  ?   ?       ?      ? 
1 1 1  -17   43    8 o   39.517   3.1873   16.103   2.5190   16.103   2.5190  ?   ?    39.517   3.1873  ?   ?       ?      ? 
1 1 1  -17   43    9 f   8.2936   3.9626  -2.2272   1.8340  -2.2272   1.8340  ?   ?    8.2936   3.9626  ?   ?       ?      ? 
1 1 1  -17   43   10 o   31.606   3.9851   10.509   2.5190   10.509   2.5190  ?   ?    31.606   3.9851  ?   ?       ?      ? 
1 1 1  -17   43   11 o   9.0299   4.0733  -0.6359   1.5575  -0.6359   1.5575  ?   ?    9.0299   4.0733  ?   ?       ?      ? 
1 1 1  -17   43   12 o   15.350   3.7248   2.5651   1.1336   2.5651   1.1336  ?   ?    15.350   3.7248  ?   ?       ?      ? 
1 1 1  -17   43   13 o   30.933   4.0221   10.144   2.4883   10.144   2.4883  ?   ?    30.933   4.0221  ?   ?       ?      ? 
1 1 1  -17   43   14 o   36.758   3.9614   14.355   2.9123   14.355   2.9123  ?   ?    36.758   3.9614  ?   ?       ?      ? 
1 1 1  -17   43   15 o   39.347   2.6506   15.944   2.0859   15.944   2.0859  ?   ?    39.347   2.6506  ?   ?       ?      ? 
1 1 1  -17   43   16 o   13.395   5.4744   1.2042   2.3286   1.2042   2.3286  ?   ?    13.395   5.4744  ?   ?       ?      ? 
1 1 1  -17   43   17 o   23.505   4.7013   6.2669   2.1320   6.2669   2.1320  ?   ?    23.505   4.7013  ?   ?       ?      ? 
1 1 1  -17   43   18 f   14.946   6.0090   1.8831   2.7494   1.8831   2.7494  ?   ?    14.946   6.0090  ?   ?       ?      ? 
1 1 1  -17   43   19 o   23.211   4.5701   6.1133   2.0459   6.1133   2.0459  ?   ?    23.211   4.5701  ?   ?       ?      ? 
1 1 1  -17   43   20 o   12.456   5.3026   0.7281   2.3194   0.7281   2.3194  ?   ?    12.456   5.3026  ?   ?       ?      ? 
1 1 1  -17   43   21 o   29.862   3.1788   9.4648   1.8985   9.4648   1.8985  ?   ?    29.862   3.1788  ?   ?       ?      ? 
1 1 1  -17   43   22 o   15.141   6.0493   2.3869   2.7617   2.3869   2.7617  ?   ?    15.141   6.0493  ?   ?       ?      ? 
1 1 1  -17   43   23 o   18.857   6.2056   4.6756   2.7095   4.6756   2.7095  ?   ?    18.857   6.2056  ?   ?       ?      ? 
1 1 1  -17   43   24 o   13.845   3.6604   2.0813   0.9466   2.5989   2.1780   1.6835   1.6742   14.931   5.5171   12.760   4.8121 2.171492 7.320841 
1 1 1  -17   43   25 o   9.5872   3.1489  -1.4878   1.0609  -3.0935   2.0797   0.1843   2.1658   8.0332   3.9228   11.141   4.9270 -3.107992 6.297887 
1 1 1  -17   43   26 o   9.7087   3.2246  -2.1140   1.2049  -0.0676   2.0920  -4.8937   2.8416   10.618   4.7580   8.7997   4.3535 1.818051 6.449156 
1 1 1  -17   44    1 o   31.108   5.1416   11.812   2.2989   14.555   4.1841   8.4664   5.1026   36.295   5.7639   25.921   8.5160 10.37402 10.28327 
1 1 1  -17   44    2 o   52.975   3.3538   29.983   2.5071   27.817   4.7708   32.382   5.2838   51.013   4.6761   54.938   4.8090 -3.924866 6.707609 
1 1 1  -17   44    3 o   22.253   4.9240   5.3514   1.8789   9.6706   4.1349   1.7541   3.4437   28.303   7.2678   16.203   6.6455 12.10016 9.848038 
1 1 1  -17   44    4 o   34.497   4.9624   14.085   2.3629   15.996   4.5220   11.993   4.9490   37.903   5.9652   31.090   7.9320 6.812578 9.924759 
1 1 1  -17   44    5 o   18.939   5.3079   3.3107   2.0781   2.9798   3.7079   3.7325   4.7278   18.027   7.0687   19.851   7.9200 -1.824686 10.61573 
1 1 1  -17   44    6 o   32.125   3.5859   10.755   2.3040   10.755   2.3040  ?   ?    32.125   3.5859  ?   ?       ?      ? 
1 1 1  -17   44    7 o   22.699   5.2614   5.8184   2.3439   5.8184   2.3439  ?   ?    22.699   5.2614  ?   ?       ?      ? 
1 1 1  -17   44    8 o   12.201   5.2234   0.2949   2.2733   0.2949   2.2733  ?   ?    12.201   5.2234  ?   ?       ?      ? 
1 1 1  -17   44    9 o   22.472   5.0097   5.6740   2.1934   5.6740   2.1934  ?   ?    22.472   5.0097  ?   ?       ?      ? 
1 1 1  -17   44   10 o   8.3284   3.7718  -0.6175   1.3486  -0.6175   1.3486  ?   ?    8.3284   3.7718  ?   ?       ?      ? 
1 1 1  -17   44   11 o   25.730   3.7609   6.9765   1.9354   6.9765   1.9354  ?   ?    25.730   3.7609  ?   ?       ?      ? 
1 1 1  -17   44   12 o   12.899   5.5381   0.4454   2.5682   0.4454   2.5682  ?   ?    12.899   5.5381  ?   ?       ?      ? 
1 1 1  -17   44   13 o   22.949   5.0046   6.0058   2.2333   6.0058   2.2333  ?   ?    22.949   5.0046  ?   ?       ?      ? 
1 1 1  -17   44   14 o   23.583   5.0447   6.3683   2.3101   6.3683   2.3101  ?   ?    23.583   5.0447  ?   ?       ?      ? 
1 1 1  -17   44   15 o   17.124   6.1210   3.3055   2.6604   3.3055   2.6604  ?   ?    17.124   6.1210  ?   ?       ?      ? 
1 1 1  -17   44   16 f   22.302   4.9056   5.7139   2.1289   5.7139   2.1289  ?   ?    22.302   4.9056  ?   ?       ?      ? 
1 1 1  -17   44   17 o   15.812   6.0084   2.5651   2.6266   2.5651   2.6266  ?   ?    15.812   6.0084  ?   ?       ?      ? 
1 1 1  -17   44   18 o   18.457   4.9547   3.9997   1.8678   3.9997   1.8678  ?   ?    18.457   4.9547  ?   ?       ?      ? 
1 1 1  -17   44   19 o   12.320   5.3397   0.4792   2.4299   0.4792   2.4299  ?   ?    12.320   5.3397  ?   ?       ?      ? 
1 1 1  -17   44   20 o   22.581   5.1640   6.1102   2.2825   6.1102   2.2825  ?   ?    22.581   5.1640  ?   ?       ?      ? 
1 1 1  -17   44   21 o   13.577   5.7625   1.3025   2.7249   1.3025   2.7249  ?   ?    13.577   5.7625  ?   ?       ?      ? 
1 1 1  -17   44   22 o   15.214   5.5530   2.6849   2.1995   2.6849   2.1995  ?   ?    15.214   5.5530  ?   ?       ?      ? 
1 1 1  -17   44   23 o   22.579   5.1760   6.2915   2.2886   6.2915   2.2886  ?   ?    22.579   5.1760  ?   ?       ?      ? 
1 1 1  -17   44   24 o   12.797   5.5205   0.9984   2.5743   0.9984   2.5743  ?   ?    12.797   5.5205  ?   ?       ?      ? 
1 1 1  -17   44   25 o   11.059   5.2351  -1.7541   3.1027  -1.7541   3.1027  ?   ?    11.059   5.2351  ?   ?       ?      ? 
1 1 1  -17   45    1 o   28.134   4.6058   9.4905   1.7317   10.472   2.7832   7.8735   4.5834   31.298   4.4464   24.971   8.0675 6.327021 9.211632 
1 1 1  -17   45    2 o   18.021   4.8921   2.8109   1.8153   4.2609   2.8785   0.3348   4.9152   19.324   6.3962   16.717   7.4039 2.606911 9.784152 
1 1 1  -17   45    3 o   37.140   3.5343   15.528   1.7119   19.722   3.3024   11.013   3.5543   43.322   3.8115   30.958   5.9529 12.36335 7.068537 
1 1 1  -17   45    4 o   13.893   4.1754   0.7158   1.4139   0.9062   2.5098   0.4700   3.2379   13.494   5.6176   14.293   6.1789 -0.7995520 8.350821 
1 1 1  -17   45    5 o   36.951   3.0677   14.113   2.2671   14.113   2.2671  ?   ?    36.951   3.0677  ?   ?       ?      ? 
1 1 1  -17   45    6 o   9.8653   4.3587  -0.3041   1.6896  -0.3041   1.6896  ?   ?    9.8653   4.3587  ?   ?       ?      ? 
1 1 1  -17   45    7 o   32.320   4.2392   11.145   2.7402   11.145   2.7402  ?   ?    32.320   4.2392  ?   ?       ?      ? 
1 1 1  -17   45    8 o   13.515   5.6426   0.9277   2.5436   0.9277   2.5436  ?   ?    13.515   5.6426  ?   ?       ?      ? 
1 1 1  -17   45    9 o   15.709   5.4281   2.6481   2.0767   2.6481   2.0767  ?   ?    15.709   5.4281  ?   ?       ?      ? 
1 1 1  -17   45   10 o   35.371   3.0311   12.991   2.1443   12.991   2.1443  ?   ?    35.371   3.0311  ?   ?       ?      ? 
1 1 1  -17   45   11 o   14.278   5.3553   1.9538   2.0675   1.9538   2.0675  ?   ?    14.278   5.3553  ?   ?       ?      ? 
1 1 1  -17   45   12 o   14.271   5.6854   1.6742   2.4330   1.6742   2.4330  ?   ?    14.271   5.6854  ?   ?       ?      ? 
1 1 1  -17   45   13 o   33.030   2.8274   11.323   1.8678   11.323   1.8678  ?   ?    33.030   2.8274  ?   ?       ?      ? 
1 1 1  -17   45   14 o   12.543   5.2426   0.8264   2.1995   0.8264   2.1995  ?   ?    12.543   5.2426  ?   ?       ?      ? 
1 1 1  -17   45   15 o   33.542   4.3091   12.248   2.8907   12.248   2.8907  ?   ?    33.542   4.3091  ?   ?       ?      ? 
1 1 1  -17   45   16 o   7.7442   3.7013  -1.8555   1.6036  -1.8555   1.6036  ?   ?    7.7442   3.7013  ?   ?       ?      ? 
1 1 1  -17   45   17 o   11.931   5.0230   0.7250   2.0429   0.7250   2.0429  ?   ?    11.931   5.0230  ?   ?       ?      ? 
1 1 1  -17   45   18 o   9.5278   4.3559  -0.8202   1.8739  -0.8202   1.8739  ?   ?    9.5278   4.3559  ?   ?       ?      ? 
1 1 1  -17   45   19 o   17.997   6.2557   4.1042   2.7617   4.1042   2.7617  ?   ?    17.997   6.2557  ?   ?       ?      ? 
1 1 1  -17   45   20 o   16.082   6.1731   3.1058   2.7955   3.1058   2.7955  ?   ?    16.082   6.1731  ?   ?       ?      ? 
1 1 1  -17   45   21 o   10.864   4.6986   0.3287   1.8739   0.3287   1.8739  ?   ?    10.864   4.6986  ?   ?       ?      ? 
1 1 1  -17   45   22 o   10.771   4.7957  -0.0246   2.0951  -0.0246   2.0951  ?   ?    10.771   4.7957  ?   ?       ?      ? 
1 1 1  -17   45   23 o   17.134   5.9892   3.8676   2.5344   3.8676   2.5344  ?   ?    17.134   5.9892  ?   ?       ?      ? 
1 1 1  -17   45   24 o   20.868   5.4317   5.6494   2.2886   5.6494   2.2886  ?   ?    20.868   5.4317  ?   ?       ?      ? 
1 1 1  -17   46    1 o   26.145   5.1649   8.7680   2.0467   10.279   3.3239   6.3467   5.3268   29.778   5.7877   22.513   8.5561 7.264624 10.32979 
1 1 1  -17   46    2 o   39.338   4.4325   18.268   2.1323   19.264   3.4683   16.678   5.5357   42.497   4.0806   36.180   7.8700 6.317600 8.864971 
1 1 1  -17   46    3 o   20.250   5.3199   4.6406   1.8997   4.0950   2.9798   5.6003   5.2408   18.857   6.5035   21.643   8.4207 -2.785942 10.63972 
1 1 1  -17   46    4 o   14.290   4.4198   0.4814   1.6090   0.4608   2.6542   0.5130   4.0858   13.079   5.6233   15.502   6.8204 -2.422532 8.839649 
1 1 1  -17   46    5 f   6.9241   3.3492  -2.1443   1.4223  -2.1443   1.4223  ?   ?    6.9241   3.3492  ?   ?       ?      ? 
1 1 1  -17   46    6 o   9.6072   4.2573  -0.3195   1.6282  -0.3195   1.6282  ?   ?    9.6072   4.2573  ?   ?       ?      ? 
1 1 1  -17   46    7 o   16.311   6.1500   2.7064   2.7341   2.7064   2.7341  ?   ?    16.311   6.1500  ?   ?       ?      ? 
1 1 1  -17   46    8 o   12.278   5.2888   0.3410   2.3562   0.3410   2.3562  ?   ?    12.278   5.2888  ?   ?       ?      ? 
1 1 1  -17   46    9 o   10.283   4.3436   0.3195   1.5360   0.3195   1.5360  ?   ?    10.283   4.3436  ?   ?       ?      ? 
1 1 1  -17   46   10 o   6.9314   3.3540  -2.1473   1.4316  -2.1473   1.4316  ?   ?    6.9314   3.3540  ?   ?       ?      ? 
1 1 1  -17   46   11 o   22.400   5.2954   5.8798   2.3378   5.8798   2.3378  ?   ?    22.400   5.2954  ?   ?       ?      ? 
1 1 1  -17   46   12 o   37.030   3.2147   14.386   2.3808   14.386   2.3808  ?   ?    37.030   3.2147  ?   ?       ?      ? 
1 1 1  -17   46   13 o   31.168   3.7257   10.362   2.3224   10.362   2.3224  ?   ?    31.168   3.7257  ?   ?       ?      ? 
1 1 1  -17   46   14 o   19.802   5.6432   4.7339   2.3439   4.7339   2.3439  ?   ?    19.802   5.6432  ?   ?       ?      ? 
1 1 1  -17   46   15 o   13.962   5.1558   2.0244   1.9016   2.0244   1.9016  ?   ?    13.962   5.1558  ?   ?       ?      ? 
1 1 1  -17   46   16 o   15.127   5.8816   2.3654   2.5559   2.3654   2.5559  ?   ?    15.127   5.8816  ?   ?       ?      ? 
1 1 1  -17   46   17 o   17.657   5.2185   3.7601   1.9692   3.7601   1.9692  ?   ?    17.657   5.2185  ?   ?       ?      ? 
1 1 1  -17   46   18 o   19.318   6.2029   4.8937   2.7126   4.8937   2.7126  ?   ?    19.318   6.2029  ?   ?       ?      ? 
1 1 1  -17   46   19 o   8.8435   3.9481  -0.2703   1.4285  -0.2703   1.4285  ?   ?    8.8435   3.9481  ?   ?       ?      ? 
1 1 1  -17   46   20 o   13.928   5.9690   1.3486   2.9737   1.3486   2.9737  ?   ?    13.928   5.9690  ?   ?       ?      ? 
1 1 1  -17   46   21 o   8.9146   4.2632  -2.0521   2.1350  -2.0521   2.1350  ?   ?    8.9146   4.2632  ?   ?       ?      ? 
1 1 1  -17   46   22 o   17.853   6.0344   4.2701   2.5620   4.2701   2.5620  ?   ?    17.853   6.0344  ?   ?       ?      ? 
1 1 1  -17   46   23 o   19.001   6.0527   5.0135   2.5866   5.0135   2.5866  ?   ?    19.001   6.0527  ?   ?       ?      ? 
1 1 1  -17   47    1 o   16.793   5.2009   0.5429   2.3365  -2.5928   4.0397   4.8445   5.5419   12.940   6.0763   20.645   8.4426 -7.704473 10.40189 
1 1 1  -17   47    2 o   19.350   5.4871   4.0429   2.2869   4.2916   4.3899   3.7724   4.7739   19.527   7.6815   19.174   7.8376 0.3526440 10.97421 
1 1 1  -17   47    3 f   13.894   4.5561  -1.3899   1.9731  -0.3564   3.0259  -3.3270   5.6709   12.826   5.7356   14.963   7.0805 -2.136875 9.112121 
1 1 1  -17   47    4 o   35.222   4.0628   14.344   1.9435   18.469   4.1656   10.737   3.6434   40.627   5.1267   29.816   6.3041 10.81037 8.125530 
1 1 1  -17   47    5 o   18.223   6.0813   3.8984   2.6020   3.8984   2.6020  ?   ?    18.223   6.0813  ?   ?       ?      ? 
1 1 1  -17   47    6 o   20.271   4.7906   4.7063   1.9139   4.7063   1.9139  ?   ?    20.271   4.7906  ?   ?       ?      ? 
1 1 1  -17   47    7 o   21.315   5.7483   5.4497   2.5068   5.4497   2.5068  ?   ?    21.315   5.7483  ?   ?       ?      ? 
1 1 1  -17   47    8 f   21.634   5.2501   5.4804   2.2518   5.4804   2.2518  ?   ?    21.634   5.2501  ?   ?       ?      ? 
1 1 1  -17   47    9 o   18.445   5.8246   4.0335   2.3992   4.0335   2.3992  ?   ?    18.445   5.8246  ?   ?       ?      ? 
1 1 1  -17   47   10 o   31.773   4.9068   11.250   3.1181   11.250   3.1181  ?   ?    31.773   4.9068  ?   ?       ?      ? 
1 1 1  -17   47   11 o   14.660   5.7756   1.9599   2.4852   1.9599   2.4852  ?   ?    14.660   5.7756  ?   ?       ?      ? 
1 1 1  -17   47   12 o   15.546   5.4873   2.7034   2.1320   2.7034   2.1320  ?   ?    15.546   5.4873  ?   ?       ?      ? 
1 1 1  -17   47   13 o   18.319   6.2092   4.1503   2.7126   4.1503   2.7126  ?   ?    18.319   6.2092  ?   ?       ?      ? 
1 1 1  -17   47   14 o   15.660   5.5373   2.8170   2.1719   2.8170   2.1719  ?   ?    15.660   5.5373  ?   ?       ?      ? 
1 1 1  -17   47   15 o   11.984   5.3132   0.0461   2.5405   0.0461   2.5405  ?   ?    11.984   5.3132  ?   ?       ?      ? 
1 1 1  -17   47   16 f   14.718   4.4991   2.5160   1.4469   2.5160   1.4469  ?   ?    14.718   4.4991  ?   ?       ?      ? 
1 1 1  -17   47   17 o   12.927   5.6194   0.8202   2.7064   0.8202   2.7064  ?   ?    12.927   5.6194  ?   ?       ?      ? 
1 1 1  -17   47   18 o   6.2414   3.1091  -3.6434   1.5514  -3.6434   1.5514  ?   ?    6.2414   3.1091  ?   ?       ?      ? 
1 1 1  -17   47   19 o   9.5083   4.5651  -2.5006   2.5098  -2.5006   2.5098  ?   ?    9.5083   4.5651  ?   ?       ?      ? 
1 1 1  -17   47   20 o   26.959   3.2932   7.8920   1.7756   7.8920   1.7756  ?   ?    26.959   3.2932  ?   ?       ?      ? 
1 1 1  -17   47   21 o   15.306   5.3746   2.9061   2.0429   2.9061   2.0429  ?   ?    15.306   5.3746  ?   ?       ?      ? 
1 1 1  -17   47   22 o   16.075   6.0092   3.4621   2.5989   3.4621   2.5989  ?   ?    16.075   6.0092  ?   ?       ?      ? 
1 1 1  -17   48    1 o   16.222   4.9307   1.4033   2.0528   3.0781   4.3284  -0.1075   3.9045   17.987   7.4257   14.457   6.4888 3.530337 9.861361 
1 1 1  -17   48    2 o   12.565   4.3152  -5.2789   2.3373  -4.8630   4.0704  -5.8399   5.4897   11.666   5.6471   13.464   6.5265 -1.797985 8.630459 
1 1 1  -17   48    3 o   12.401   4.2675  -4.1637   2.0422  -2.7832   3.0566  -6.9427   6.1532   10.880   5.1719   13.923   6.7896 -3.043365 8.535078 
1 1 1  -17   48    4 o   22.497   5.4446   5.9627   2.4269   5.9627   2.4269  ?   ?    22.497   5.4446  ?   ?       ?      ? 
1 1 1  -17   48    5 o   10.285   4.7450  -1.2626   2.2825  -1.2626   2.2825  ?   ?    10.285   4.7450  ?   ?       ?      ? 
1 1 1  -17   48    6 o   22.827   5.1022   6.0365   2.2702   6.0365   2.2702  ?   ?    22.827   5.1022  ?   ?       ?      ? 
1 1 1  -17   48    7 o   15.031   5.8571   2.1473   2.5375   2.1473   2.5375  ?   ?    15.031   5.8571  ?   ?       ?      ? 
1 1 1  -17   48    8 o   35.991   3.5251   13.781   2.5375   13.781   2.5375  ?   ?    35.991   3.5251  ?   ?       ?      ? 
1 1 1  -17   48    9 o   18.624   5.1824   4.1103   1.9999   4.1103   1.9999  ?   ?    18.624   5.1824  ?   ?       ?      ? 
1 1 1  -17   48   10 o   14.184   5.7650   1.6835   2.5682   1.6835   2.5682  ?   ?    14.184   5.7650  ?   ?       ?      ? 
1 1 1  -17   48   11 o   9.5701   4.5189  -1.9753   2.2979  -1.9753   2.2979  ?   ?    9.5701   4.5189  ?   ?       ?      ? 
1 1 1  -17   48   12 o   22.935   4.5687   6.0611   2.0214   6.0611   2.0214  ?   ?    22.935   4.5687  ?   ?       ?      ? 
1 1 1  -17   48   13 o   17.169   6.2919   3.5758   2.8262   3.5758   2.8262  ?   ?    17.169   6.2919  ?   ?       ?      ? 
1 1 1  -17   48   14 o   16.216   5.3763   3.1764   2.0337   3.1764   2.0337  ?   ?    16.216   5.3763  ?   ?       ?      ? 
1 1 1  -17   48   15 o   24.663   5.9102   7.8274   2.8815   7.8274   2.8815  ?   ?    24.663   5.9102  ?   ?       ?      ? 
1 1 1  -17   48   16 o   9.8872   4.2097   0.3348   1.4623   0.3348   1.4623  ?   ?    9.8872   4.2097  ?   ?       ?      ? 
1 1 1  -17   48   17 o   9.4926   4.5769  -2.8385   2.5897  -2.8385   2.5897  ?   ?    9.4926   4.5769  ?   ?       ?      ? 
1 1 1  -17   48   18 o   21.209   5.8272   5.9136   2.5467   5.9136   2.5467  ?   ?    21.209   5.8272  ?   ?       ?      ? 
1 1 1  -17   48   19 o   16.241   5.5126   3.3423   2.1381   3.3423   2.1381  ?   ?    16.241   5.5126  ?   ?       ?      ? 
1 1 1  -17   48   20 o   11.305   5.1073  -0.0737   2.4576  -0.0737   2.4576  ?   ?    11.305   5.1073  ?   ?       ?      ? 
1 1 1  -17   49    1 o   17.162   5.2982   1.4875   2.5567   4.4605   4.9060  -1.7480   5.3391   19.341   7.9322   14.982   7.0260 4.359264 10.59644 
1 1 1  -17   49    2 f   25.478   5.5128   8.9705   2.2933   13.093   4.8814   5.3176   4.3254   30.775   7.8931   20.180   7.6981 10.59544 11.02551 
1 1 1  -17   49    3 o   19.514   5.2397   4.7030   1.8968   4.4298   2.9706   5.1855   5.2470   18.872   6.4949   20.155   8.2241 -1.282675 10.47945 
1 1 1  -17   49    4 o   20.788   5.5948   5.2531   2.3777   5.2531   2.3777  ?   ?    20.788   5.5948  ?   ?       ?      ? 
1 1 1  -17   49    5 o   16.115   6.1988   2.8078   2.8232   2.8078   2.8232  ?   ?    16.115   6.1988  ?   ?       ?      ? 
1 1 1  -17   49    6 o   9.1541   4.1076  -0.4116   1.5636  -0.4116   1.5636  ?   ?    9.1541   4.1076  ?   ?       ?      ? 
1 1 1  -17   49    7 o   12.865   5.5784   0.5929   2.6542   0.5929   2.6542  ?   ?    12.865   5.5784  ?   ?       ?      ? 
1 1 1  -17   49    8 o   13.082   5.5941   0.8632   2.6020   0.8632   2.6020  ?   ?    13.082   5.5941  ?   ?       ?      ? 
1 1 1  -17   49    9 o   42.334   2.8845   18.822   2.4422   18.822   2.4422  ?   ?    42.334   2.8845  ?   ?       ?      ? 
1 1 1  -17   49   10 o   19.213   5.7062   4.5865   2.3501   4.5865   2.3501  ?   ?    19.213   5.7062  ?   ?       ?      ? 
1 1 1  -17   49   11 o   13.035   5.2390   1.4592   2.0890   1.4592   2.0890  ?   ?    13.035   5.2390  ?   ?       ?      ? 
1 1 1  -17   49   12 o   8.7920   4.2757  -3.2655   2.3900  -3.2655   2.3900  ?   ?    8.7920   4.2757  ?   ?       ?      ? 
1 1 1  -17   49   13 o   8.2553   3.9503  -1.9569   1.8401  -1.9569   1.8401  ?   ?    8.2553   3.9503  ?   ?       ?      ? 
1 1 1  -17   49   14 o   10.678   4.9417  -1.0875   2.5006  -1.0875   2.5006  ?   ?    10.678   4.9417  ?   ?       ?      ? 
1 1 1  -17   49   15 o   17.622   6.0934   4.0151   2.6173   4.0151   2.6173  ?   ?    17.622   6.0934  ?   ?       ?      ? 
1 1 1  -17   49   16 o   14.493   6.2509   1.7265   3.2993   1.7265   3.2993  ?   ?    14.493   6.2509  ?   ?       ?      ? 
1 1 1  -17   49   17 o   14.593   5.4041   2.5037   2.0920   2.5037   2.0920  ?   ?    14.593   5.4041  ?   ?       ?      ? 
1 1 1  -17   49   18 f   18.419   6.4947   4.7831   2.9860   4.7831   2.9860  ?   ?    18.419   6.4947  ?   ?       ?      ? 
1 1 1  -17   49   19 o   12.235   4.9675   1.3885   1.9046   1.3885   1.9046  ?   ?    12.235   4.9675  ?   ?       ?      ? 
1 1 1  -17   50    1 o   21.673   5.7307   6.8402   2.3408   6.1747   4.2301   7.6646   5.2408   20.956   7.6958   22.390   8.4934 -1.434305 11.46134 
1 1 1  -17   50    2 o   16.806   5.3087   1.7036   2.5060   0.0860   4.4145   3.8277   5.7969   14.843   6.7547   18.769   8.1918 -3.925919 10.61749 
1 1 1  -17   50    3 o   12.442   5.3257   0.7004   2.3624   0.7004   2.3624  ?   ?    12.442   5.3257  ?   ?       ?      ? 
1 1 1  -17   50    4 o   8.4370   3.9320  -1.1366   1.6189  -1.1366   1.6189  ?   ?    8.4370   3.9320  ?   ?       ?      ? 
1 1 1  -17   50    5 o   15.827   5.9537   2.8232   2.5590   2.8232   2.5590  ?   ?    15.827   5.9537  ?   ?       ?      ? 
1 1 1  -17   50    6 o   15.258   5.4449   2.6604   2.1043   2.6604   2.1043  ?   ?    15.258   5.4449  ?   ?       ?      ? 
1 1 1  -17   50    7 o   15.289   5.3885   2.7064   2.0552   2.7064   2.0552  ?   ?    15.289   5.3885  ?   ?       ?      ? 
1 1 1  -17   50    8 o   22.969   6.0242   6.7799   2.8017   6.7799   2.8017  ?   ?    22.969   6.0242  ?   ?       ?      ? 
1 1 1  -17   50    9 o   23.502   4.8637   6.5894   2.2088   6.5894   2.2088  ?   ?    23.502   4.8637  ?   ?       ?      ? 
1 1 1  -17   50   10 o   27.930   5.3382   9.5539   2.8754   9.5539   2.8754  ?   ?    27.930   5.3382  ?   ?       ?      ? 
1 1 1  -17   50   11 o   25.325   4.8136   7.5878   2.3501   7.5878   2.3501  ?   ?    25.325   4.8136  ?   ?       ?      ? 
1 1 1  -17   50   12 f   18.878   6.5404   4.7462   3.0167   4.7462   3.0167  ?   ?    18.878   6.5404  ?   ?       ?      ? 
1 1 1  -17   50   13 o   16.200   5.3681   3.2440   2.0275   3.2440   2.0275  ?   ?    16.200   5.3681  ?   ?       ?      ? 
1 1 1  -17   50   14 o   14.734   6.0757   2.2364   2.8938   2.2364   2.8938  ?   ?    14.734   6.0757  ?   ?       ?      ? 
1 1 1  -17   50   15 o   11.863   5.2180   0.4485   2.3900   0.4485   2.3900  ?   ?    11.863   5.2180  ?   ?       ?      ? 
1 1 1  -17   50   16 o   12.301   5.5439   0.1659   2.8785   0.1659   2.8785  ?   ?    12.301   5.5439  ?   ?       ?      ? 
1 1 1  -17   50   17 o   10.356   4.8752  -1.4807   2.6358  -1.4807   2.6358  ?   ?    10.356   4.8752  ?   ?       ?      ? 
1 1 1  -17   51    1 o   18.044   5.5160   2.8343   2.6709  -2.1596   4.8200   9.0409   5.9904   13.566   6.4680   22.521   8.9371 -8.955411 11.03206 
1 1 1  -17   51    2 o   18.079   5.4548   2.1333   2.8777   8.5739   5.4251  -5.1425   6.1286   22.434   8.6029   13.723   6.7089 8.711191 10.90960 
1 1 1  -17   51    3 o   12.449   5.2955   0.9216   2.3101   0.9216   2.3101  ?   ?    12.449   5.2955  ?   ?       ?      ? 
1 1 1  -17   51    4 o   19.538   4.8447   4.6111   1.8862   4.6111   1.8862  ?   ?    19.538   4.8447  ?   ?       ?      ? 
1 1 1  -17   51    5 o   12.992   5.6623   0.8049   2.7617   0.8049   2.7617  ?   ?    12.992   5.6623  ?   ?       ?      ? 
1 1 1  -17   51    6 o   18.556   6.3988   4.5865   2.8846   4.5865   2.8846  ?   ?    18.556   6.3988  ?   ?       ?      ? 
1 1 1  -17   51    7 o   11.095   4.7315   0.5345   1.8524   0.5345   1.8524  ?   ?    11.095   4.7315  ?   ?       ?      ? 
1 1 1  -17   51    8 o   12.368   5.4593   0.3379   2.6419   0.3379   2.6419  ?   ?    12.368   5.4593  ?   ?       ?      ? 
1 1 1  -17   51    9 o   22.845   5.2216   6.3744   2.3347   6.3744   2.3347  ?   ?    22.845   5.2216  ?   ?       ?      ? 
1 1 1  -17   51   10 o   18.802   6.4268   4.7800   2.9061   4.7800   2.9061  ?   ?    18.802   6.4268  ?   ?       ?      ? 
1 1 1  -17   51   11 o   18.253   5.3738   4.2301   2.0920   4.2301   2.0920  ?   ?    18.253   5.3738  ?   ?       ?      ? 
1 1 1  -17   51   12 o   15.721   5.9684   3.0413   2.5897   3.0413   2.5897  ?   ?    15.721   5.9684  ?   ?       ?      ? 
1 1 1  -17   51   13 o   10.960   4.7678   0.3871   1.9507   0.3871   1.9507  ?   ?    10.960   4.7678  ?   ?       ?      ? 
1 1 1  -17   51   14 o   12.034   5.3165   0.4669   2.5129   0.4669   2.5129  ?   ?    12.034   5.3165  ?   ?       ?      ? 
1 1 1  -17   51   15 o   12.389   5.1667   1.2718   2.1289   1.2718   2.1289  ?   ?    12.389   5.1667  ?   ?       ?      ? 
1 1 1  -17   52    1 f   21.603   6.2547   8.0590   3.0923   8.7030   5.4989   7.2315   7.0656   22.547   8.6568   20.660   9.0301 1.887133 12.50932 
1 1 1  -17   52    2 o   31.084   3.7506   10.626   2.3316   10.626   2.3316  ?   ?    31.084   3.7506  ?   ?       ?      ? 
1 1 1  -17   52    3 o   12.884   5.4707   1.0752   2.4576   1.0752   2.4576  ?   ?    12.884   5.4707  ?   ?       ?      ? 
1 1 1  -17   52    4 o   18.974   6.2756   4.8015   2.7709   4.8015   2.7709  ?   ?    18.974   6.2756  ?   ?       ?      ? 
1 1 1  -17   52    5 o   11.907   4.7722   1.2073   1.7265   1.2073   1.7265  ?   ?    11.907   4.7722  ?   ?       ?      ? 
1 1 1  -17   52    6 o   13.655   5.7102   1.5821   2.6112   1.5821   2.6112  ?   ?    13.655   5.7102  ?   ?       ?      ? 
1 1 1  -17   52    7 o   14.045   5.2736   2.2211   2.0060   2.2211   2.0060  ?   ?    14.045   5.2736  ?   ?       ?      ? 
1 1 1  -17   52    8 o   15.246   5.9414   2.7371   2.6112   2.7371   2.6112  ?   ?    15.246   5.9414  ?   ?       ?      ? 
1 1 1  -17   52    9 o   12.151   5.0511   1.1151   2.0244   1.1151   2.0244  ?   ?    12.151   5.0511  ?   ?       ?      ? 
1 1 1  -17   52   10 o   17.673   6.4801   4.2639   2.9983   4.2639   2.9983  ?   ?    17.673   6.4801  ?   ?       ?      ? 
1 1 1  -17   52   11 o   20.202   5.7278   5.3791   2.4207   5.3791   2.4207  ?   ?    20.202   5.7278  ?   ?       ?      ? 
1 1 1  -17   52   12 f   9.5251   4.4896  -1.5421   2.2487  -1.5421   2.2487  ?   ?    9.5251   4.4896  ?   ?       ?      ? 
1 1 1  -17   52   13 o   10.983   4.4149   1.0353   1.4838   1.0353   1.4838  ?   ?    10.983   4.4149  ?   ?       ?      ? 
1 1 1  -17   53    1 o   14.419   4.9049  -2.9374   3.0350   0.4239   5.2777  -7.4865   7.1424   15.173   7.0821   13.665   6.7879 1.508174 9.809764 
1 1 1  -17   53    2 o   14.344   5.9475   2.0214   2.7955   2.0214   2.7955  ?   ?    14.344   5.9475  ?   ?       ?      ? 
1 1 1  -17   53    3 o   20.092   4.9305   4.9705   1.9692   4.9705   1.9692  ?   ?    20.092   4.9305  ?   ?       ?      ? 
1 1 1  -17   53    4 o   13.768   5.6366   1.8309   2.4730   1.8309   2.4730  ?   ?    13.768   5.6366  ?   ?       ?      ? 
1 1 1  -17   53    5 o   21.445   4.6502   5.5327   1.9384   5.5327   1.9384  ?   ?    21.445   4.6502  ?   ?       ?      ? 
1 1 1  -17   53    6 f   11.016   4.9946  -0.2703   2.3716  -0.2703   2.3716  ?   ?    11.016   4.9946  ?   ?       ?      ? 
1 1 1  -17   53    7 o   12.328   4.8942   1.4438   1.7971   1.4438   1.7971  ?   ?    12.328   4.8942  ?   ?       ?      ? 
1 1 1  -17   53    8 o   10.580   4.8832  -0.7772   2.4207  -0.7772   2.4207  ?   ?    10.580   4.8832  ?   ?       ?      ? 
1 1 1  -17   53    9 o   18.430   5.2841   4.3868   2.0490   4.3868   2.0490  ?   ?    18.430   5.2841  ?   ?       ?      ? 
1 1 1  -17   53   10 o   18.843   6.0300   4.9613   2.5651   4.9613   2.5651  ?   ?    18.843   6.0300  ?   ?       ?      ? 
1 1 1  -17   54    1 o   19.261   6.2085   5.2470   2.7156   5.2470   2.7156  ?   ?    19.261   6.2085  ?   ?       ?      ? 
1 1 1  -17   54    2 o   27.369   5.7549   9.8550   3.0505   9.8550   3.0505  ?   ?    27.369   5.7549  ?   ?       ?      ? 
1 1 1  -17   54    3 o   25.897   4.9111   8.2760   2.4515   8.2760   2.4515  ?   ?    25.897   4.9111  ?   ?       ?      ? 
1 1 1  -17   54    4 o   13.217   5.5398   1.6067   2.4668   1.6067   2.4668  ?   ?    13.217   5.5398  ?   ?       ?      ? 
1 1 1  -16    0    1 o  331.114   4.2680  1097.42   28.253  1097.42   28.253  1097.42   28.253  331.114   4.2680  331.114   4.2680 0.000000 0.000000 
1 1 1  -16    0    2 o  635.651   7.6166  4048.28   96.799  4048.28   96.799  4048.28   96.799  635.651   7.6166  635.651   7.6166 0.000000 0.000000 
1 1 1  -16    0    3 o  216.171   2.9585  467.669   12.786  467.669   12.786  467.669   12.786  216.171   2.9585  216.171   2.9585 0.000000 0.000000 
1 1 1  -16    0    4 o  135.916   2.3295  184.922   6.3283  184.922   6.3283  184.922   6.3283  135.916   2.3295  135.916   2.3295 0.000000 0.000000 
1 1 1  -16    0    5 o  365.356   4.9810  1336.51   36.382  1336.51   36.382  1336.51   36.382  365.356   4.9810  365.356   4.9810 0.000000 0.000000 
1 1 1  -16    0    6 o  407.780   5.2041  1664.95   42.427  1664.95   42.427  1664.95   42.427  407.780   5.2041  407.780   5.2041 0.000000 0.000000 
1 1 1  -16    0    7 o  223.021   3.2027  497.848   14.279  497.848   14.279  497.848   14.279  223.021   3.2027  223.021   3.2027 0.000000 0.000000 
1 1 1  -16    0    8 o   47.077   2.0409   22.290   1.9139   22.290   1.9139   22.290   1.9139   47.077   2.0409   47.077   2.0409 0.000000 0.000000 
1 1 1  -16    0    9 o  201.362   4.1980  406.250   16.890  406.250   16.890  406.250   16.890  201.362   4.1980  201.362   4.1980 0.000000 0.000000 
1 1 1  -16    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    0   11 o   18.486   3.6001   3.7724   1.1889   3.7724   1.1889   3.7724   1.1889   18.486   3.6001   18.486   3.6001 0.000000 0.000000 
1 1 1  -16    0   12 o  157.951   2.4246  249.741   7.6554  249.741   7.6554  249.741   7.6554  157.951   2.4246  157.951   2.4246 0.000000 0.000000 
1 1 1  -16    0   13 o  269.120   3.6537  725.216   19.658  725.216   19.658  725.216   19.658  269.120   3.6537  269.120   3.6537 0.000000 0.000000 
1 1 1  -16    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    0   15 o   77.947   1.9476   60.887   3.0321   60.887   3.0321   60.887   3.0321   77.947   1.9476   77.947   1.9476 0.000000 0.000000 
1 1 1  -16    0   16 o   11.044   5.0877   1.7848   1.2257   1.7848   1.2257   1.7848   1.2257   11.044   5.0877   11.044   5.0877 0.000000 0.000000 
1 1 1  -16    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    0   19 o   20.367   4.8157   4.7862   1.7019   4.7862   1.7019   4.7862   1.7019   20.367   4.8157   20.367   4.8157 0.000000 0.000000 
1 1 1  -16    0   20 o   11.551   6.3139   1.8985   2.0490   1.8985   2.0490   1.8985   2.0490   11.551   6.3139   11.551   6.3139 0.000000 0.000000 
1 1 1  -16    0   21 f  116.585   2.0184  136.102   4.7032  136.102   4.7032  136.102   4.7032  116.585   2.0184  116.585   2.0184 0.000000 0.000000 
1 1 1  -16    0   22 o   72.699   1.7538   52.964   2.5467   52.964   2.5467   52.964   2.5467   72.699   1.7538   72.699   1.7538 0.000000 0.000000 
1 1 1  -16    0   23 o   66.918   1.9363   44.919   2.5866   44.919   2.5866   44.919   2.5866   66.918   1.9363   66.918   1.9363 0.000000 0.000000 
1 1 1  -16    0   24 o  102.907   1.8013  106.070   3.7048  106.070   3.7048  106.070   3.7048  102.907   1.8013  102.907   1.8013 0.000000 0.000000 
1 1 1  -16    0   25 o   78.594   1.6805   61.901   2.6388   61.901   2.6388   61.901   2.6388   78.594   1.6805   78.594   1.6805 0.000000 0.000000 
1 1 1  -16    0   26 o   6.1153   4.1265  -0.5253   1.4131  -0.5253   1.4131  -0.5253   1.4131   6.1153   4.1265   6.1153   4.1265 0.000000 0.000000 
1 1 1  -16    0   27 o   44.207   1.6765   19.649   1.4776   19.649   1.4776   19.649   1.4776   44.207   1.6765   44.207   1.6765 0.000000 0.000000 
1 1 1  -16    0   28 o   48.095   1.9519   23.286   1.8708   23.286   1.8708   23.286   1.8708   48.095   1.9519   48.095   1.9519 0.000000 0.000000 
1 1 1  -16    0   29 f   61.458   1.7501   37.927   2.1473   37.927   2.1473   37.927   2.1473   61.458   1.7501   61.458   1.7501 0.000000 0.000000 
1 1 1  -16    0   30 o   23.749   3.0770   5.9505   1.4223   5.9505   1.4223   5.9505   1.4223   23.749   3.0770   23.749   3.0770 0.000000 0.000000 
1 1 1  -16    0   31 f   11.249   5.3313   1.8954   1.3517   1.8954   1.3517   1.8954   1.3517   11.249   5.3313   11.249   5.3313 0.000000 0.000000 
1 1 1  -16    0   32 o   34.489   2.7232   12.193   1.8555   12.193   1.8555   12.193   1.8555   34.489   2.7232   34.489   2.7232 0.000000 0.000000 
1 1 1  -16    0   33 o   93.625   1.8933   88.105   3.5420   88.105   3.5420   88.105   3.5420   93.625   1.8933   93.625   1.8933 0.000000 0.000000 
1 1 1  -16    0   34 o   58.097   2.0173   34.056   2.3378   34.056   2.3378   34.056   2.3378   58.097   2.0173   58.097   2.0173 0.000000 0.000000 
1 1 1  -16    0   35 o   27.363   3.5655   7.9964   1.8985   7.9964   1.8985   7.9964   1.8985   27.363   3.5655   27.363   3.5655 0.000000 0.000000 
1 1 1  -16    0   36 o   27.523   3.0804   7.9749   1.6589   7.9749   1.6589   7.9749   1.6589   27.523   3.0804   27.523   3.0804 0.000000 0.000000 
1 1 1  -16    0   37 o   13.315   5.6524   2.6358   1.5176   2.6358   1.5176   2.6358   1.5176   13.315   5.6524   13.315   5.6524 0.000000 0.000000 
1 1 1  -16    0   38 o   18.313   6.0167   4.5097   1.9476   4.5097   1.9476   4.5097   1.9476   18.313   6.0167   18.313   6.0167 0.000000 0.000000 
1 1 1  -16    0   39 o   5.5314   3.8332  -0.8018   1.3640  -0.8018   1.3640  -0.8018   1.3640   5.5314   3.8332   5.5314   3.8332 0.000000 0.000000 
1 1 1  -16    0   40 o   74.770   2.1197   56.820   3.1642   56.820   3.1642   56.820   3.1642   74.770   2.1197   74.770   2.1197 0.000000 0.000000 
1 1 1  -16    0   41 o   8.5731   5.4195   0.6881   1.9384   0.6881   1.9384   0.6881   1.9384   8.5731   5.4195   8.5731   5.4195 0.000000 0.000000 
1 1 1  -16    0   42 o   37.879   3.0977   15.166   2.3163   15.166   2.3163   15.166   2.3163   37.879   3.0977   37.879   3.0977 0.000000 0.000000 
1 1 1  -16    1    1 o   26.311   1.9661   7.0333   0.7156   5.4774   1.4531   8.5432   1.4100   23.398   3.1051   29.224   2.4124 -5.826447 3.932109 
1 1 1  -16    1    2 o  137.315   1.5663  188.672   3.0248  160.042   5.8337  219.503   6.2822  126.490   2.3060  148.139   2.1204 -21.64899 3.132672 
1 1 1  -16    1    3 o  227.701   2.3783  518.781   7.6583  518.357   15.237  519.211   15.397  227.608   3.3472  227.794   3.3796 -0.1861267 4.756608 
1 1 1  -16    1    4 o  172.316   1.9752  298.449   4.7658  278.019   10.098  316.711   9.0255  166.698   3.0287  177.933   2.5362 -11.23499 3.950388 
1 1 1  -16    1    5 o  203.649   2.0323  414.912   5.8457  414.711   11.360  415.125   12.042  203.600   2.7898  203.697   2.9559 -0.9640503E-01 4.064560 
1 1 1  -16    1    6 o  229.294   2.4367  525.329   7.8906  495.925   15.170  557.205   16.444  222.619   3.4071  235.969   3.4844 -13.35011 4.873333 
1 1 1  -16    1    7 o   85.241   1.2206   72.754   1.4683   70.247   3.0106   75.141   2.8662   83.805   1.7962   86.677   1.6534 -2.871254 2.441274 
1 1 1  -16    1    8 o   82.008   1.2057   66.381   1.3714   75.215   3.2010   59.760   2.3992   86.717   1.8457   77.298   1.5519 9.418571 2.411433 
1 1 1  -16    1    9 o   82.074   1.5367   67.875   1.6691   65.037   4.1626   69.774   2.7863   80.626   2.5814   83.523   1.6680 -2.896294 3.073396 
1 1 1  -16    1   10 o  141.989   1.6230  201.166   3.2508  182.200   6.1839  222.185   6.8536  134.952   2.2912  149.026   2.2995 -14.07401 3.246065 
1 1 1  -16    1   11 o  122.216   1.4316  149.085   2.4646  156.005   5.2623  142.989   4.6356  124.875   2.1070  119.556   1.9387 5.318893 2.863232 
1 1 1  -16    1   12 f  323.502   2.9436  1048.16   13.461  1028.43   26.349  1068.78   27.522  320.397   4.1119  326.606   4.2133 -6.209534 5.887237 
1 1 1  -16    1   13 o  178.018   1.9161  317.142   4.8191  338.872   9.8181  296.193   9.4648  184.009   2.6678  172.027   2.7510 11.98178 3.832125 
1 1 1  -16    1   14 o  169.227   1.9320  277.490   4.4520  230.120   7.3851  349.391   11.210  151.641   2.4351  186.814   3.0002 -35.17348 3.864058 
1 1 1  -16    1   15 o  108.613   2.0732  118.038   4.5035  118.038   4.5035  ?   ?   108.613   2.0732  ?   ?       ?      ? 
1 1 1  -16    1   16 o  168.296   2.5181   0.0000   0.0000  ?   ?   283.502   8.4756  ?   ?   168.296   2.5181      ?      ? 
1 1 1  -16    1   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    1   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    1   19 o  157.877   2.6492   0.0000   0.0000  ?   ?   249.554   8.3650  ?   ?   157.877   2.6492      ?      ? 
1 1 1  -16    1   20 o   41.398   1.4317   17.613   0.7803   27.123   1.6896   9.4525   1.4500   52.066   1.6225   30.729   2.3593 21.33768 2.863405 
1 1 1  -16    1   21 o  205.824   2.1683  423.699   6.2957  443.784   13.286  405.611   11.965  210.439   3.1568  201.209   2.9734 9.230087 4.336651 
1 1 1  -16    1   22 o  184.058   1.9932  337.623   5.1363  317.605   9.3419  362.072   11.409  178.056   2.6233  190.060   3.0015 -12.00412 3.986346 
1 1 1  -16    1   23 o   88.114   1.3220   77.802   1.6442   80.207   3.2133   75.282   3.3669   89.513   1.7949   86.714   1.9414 2.798859 2.643972 
1 1 1  -16    1   24 o  157.913   1.7043  249.880   3.8035  236.188   7.4404  264.201   7.7814  153.486   2.4238  162.339   2.3967 -8.851959 3.408619 
1 1 1  -16    1   25 o   63.095   1.2462   39.941   1.1080   35.512   2.1873   44.489   2.2456   59.539   1.8368   66.650   1.6846 -7.110718 2.492379 
1 1 1  -16    1   26 o   44.568   1.3258   19.982   0.8311   18.401   1.7080   21.479   1.6189   42.839   1.9936   46.298   1.7484 -3.458992 2.651652 
1 1 1  -16    1   27 o   48.567   1.2511   23.909   0.8455   19.240   1.7050   28.502   1.6773   43.799   1.9464   53.336   1.5724 -9.537209 2.502160 
1 1 1  -16    1   28 o   46.120   1.3923   21.337   0.9073   19.953   1.7725   22.788   1.8586   44.587   1.9877   47.653   1.9501 -3.066162 2.784601 
1 1 1  -16    1   29 o   47.157   1.2737   22.517   0.8374   19.811   1.7603   24.972   1.5974   44.413   1.9817   49.901   1.6006 -5.488182 2.547350 
1 1 1  -16    1   30 o  110.920   1.5006  123.437   2.3481  111.166   4.4882  136.900   4.9244  105.147   2.1342  116.692   2.1100 -11.54462 3.001178 
1 1 1  -16    1   31 o   66.422   1.3679   44.366   1.2829   44.627   2.4914   44.089   2.6450   66.635   1.8694   66.209   1.9975 0.4261932 2.735808 
1 1 1  -16    1   32 f   31.910   1.7449   10.225   0.7773   12.998   1.7050   7.9012   1.4285   35.873   2.3764   27.947   2.5557 7.925339 3.489812 
1 1 1  -16    1   33 o   57.261   1.4195   33.038   1.1479   34.370   2.3900   31.807   2.2088   58.360   2.0477   56.162   1.9664 2.197567 2.838951 
1 1 1  -16    1   34 o   33.814   1.6637   11.588   0.7947   12.349   1.6466   10.878   1.5360   34.885   2.3601   32.743   2.3455 2.141285 3.327358 
1 1 1  -16    1   35 o   37.799   1.7325   14.526   0.9222   14.859   1.9599   14.229   1.7418   38.176   2.5670   37.422   2.3273 0.7536888 3.464915 
1 1 1  -16    1   36 o   58.937   1.4813   35.088   1.2281   30.149   2.2948   40.775   2.6419   54.492   2.1056   63.382   2.0841 -8.889278 2.962631 
1 1 1  -16    1   37 o   36.368   2.0367   13.722   1.0420   14.607   2.0244   12.783   2.1473   37.659   2.6878   35.077   3.0608 2.581837 4.073481 
1 1 1  -16    1   38 o   31.046   1.9499   10.111   0.8387   7.8735   1.6804   12.340   1.6742   27.447   3.0612   34.645   2.4163 -7.197720 3.899898 
1 1 1  -16    1   39 o   71.645   1.2882   52.227   1.3029   51.573   2.5098   52.934   2.7095   71.219   1.7620   72.071   1.8798 -0.8514709 2.576487 
1 1 1  -16    1   40 o   15.837   2.9431   2.8778   0.6780   3.5543   1.3732   2.2180   1.3394   17.704   3.9759   13.970   4.3406 3.733807 5.886283 
1 1 1  -16    1   41 o   8.3729   2.7820  -1.3065   0.7713  -0.1690   1.9384  -2.0582   1.2810   10.357   4.6122   6.3886   3.1123 3.968597 5.564062 
1 1 1  -16    1   42 o   20.013   2.9372   4.6721   0.8038   4.8169   1.5790   4.5220   1.6374   20.439   4.0056   19.588   4.2968 0.8511581 5.874307 
1 1 1  -16    2    1 o  100.108   1.2801   99.324   1.7889   90.725   3.2010  110.217   4.0550   95.243   1.6805  104.974   1.9314 -9.731308 2.560158 
1 1 1  -16    2    2 o  133.430   2.2413   0.0000   0.0000  ?   ?   178.084   5.9812  ?   ?   133.430   2.2413      ?      ? 
1 1 1  -16    2    3 o  263.617   2.5685  695.203   9.5725  679.615   18.776  711.416   19.529  260.605   3.6024  266.629   3.6621 -6.024506 5.136976 
1 1 1  -16    2    4 o  409.758   3.5975  1680.02   20.831  1746.01   42.980  1617.95   40.421  417.554   5.1467  401.962   5.0280 15.59174 7.195072 
1 1 1  -16    2    5 f  216.282   2.1924  468.489   6.6837  478.414   12.866  457.758   13.910  218.674   2.9417  213.890   3.2517 4.784332 4.384871 
1 1 1  -16    2    6 o  409.460   3.7566  1679.40   21.742  1676.07   44.249  1682.60   42.747  409.050   5.4088  409.871   5.2147 -0.8208008 7.513161 
1 1 1  -16    2    7 o  383.692   3.4553  1472.53   18.668  1507.98   39.739  1441.12   35.208  388.014   5.1209  379.370   4.6403 8.644104 6.910575 
1 1 1  -16    2    8 o  548.850   4.6735  3020.18   36.250  2981.11   70.702  3061.29   74.391  545.239   6.4836  552.462   6.7327 -7.223328 9.347007 
1 1 1  -16    2    9 o  274.683   3.1986  744.791   10.615  789.783   31.826  722.273   15.928  280.702   5.6690  268.665   2.9643 12.03647 6.397248 
1 1 1  -16    2   10 o   88.674   1.6438   78.649   2.9153   78.649   2.9153  ?   ?    88.674   1.6438  ?   ?       ?      ? 
1 1 1  -16    2   11 o  242.437   2.3434  586.827   8.0089  554.339   15.111  623.462   17.040  235.325   3.2107  249.550   3.4142 -14.22449 4.686738 
1 1 1  -16    2   12 o  379.296   3.3326  1441.95   17.874  1468.86   36.188  1415.68   35.319  382.790   4.7269  375.802   4.6991 6.987854 6.665223 
1 1 1  -16    2   13 o   83.646   1.2064   67.299   1.3662   87.515   3.5113   54.424   2.2364   93.530   1.8771   73.762   1.5160 19.76788 2.412798 
1 1 1  -16    2   14 o  150.962   1.6942  228.212   3.6116  222.757   7.3882  233.429   7.0656  149.192   2.4760  152.732   2.3131 -3.539612 3.388379 
1 1 1  -16    2   15 o  179.185   1.9823  318.917   4.9768  289.760   9.0286  354.730   11.090  170.141   2.6533  188.230   2.9458 -18.08922 3.964575 
1 1 1  -16    2   16 o   23.102   3.1780   0.0000   0.0000  ?   ?    5.3453   1.4684  ?   ?    23.102   3.1780      ?      ? 
1 1 1  -16    2   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    2   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    2   19 o   59.884   1.2882   35.808   1.0842   42.354   2.2948   29.946   2.0552   65.062   1.7635   54.706   1.8784 10.35606 2.576498 
1 1 1  -16    2   20 o   76.793   1.5081   58.652   1.4400   57.757   2.2211   60.303   4.0950   75.982   1.4616   77.604   2.6384 -1.621346 3.016167 
1 1 1  -16    2   21 o  196.044   2.0972  384.873   5.8001  380.648   11.108  389.489   12.137  194.933   2.8493  197.155   3.0782 -2.222275 4.194448 
1 1 1  -16    2   22 o   57.695   1.1817   33.297   0.9532   33.472   2.0920   33.150   1.7510   57.831   1.8088   57.559   1.5211 0.2721176 2.363328 
1 1 1  -16    2   23 o   82.429   1.3644   66.964   1.5643   57.827   2.7464   79.055   3.6342   76.005   1.8067   88.854   2.0450 -12.84892 2.728795 
1 1 1  -16    2   24 o  139.392   1.6997  194.492   3.3455  184.366   6.4174  205.520   6.9888  135.613   2.3661  143.171   2.4407 -7.557449 3.399318 
1 1 1  -16    2   25 o   71.124   1.2168   50.667   1.2147   41.712   2.3224   60.488   2.5467   64.529   1.7995   77.718   1.6384 -13.18938 2.433650 
1 1 1  -16    2   26 f   49.888   1.2202   24.783   0.8528   30.444   1.8586   19.983   1.5759   55.122   1.6859   44.655   1.7646 10.46682 2.440462 
1 1 1  -16    2   27 o  101.790   1.4759  103.556   2.1159  117.959   4.5158   90.857   3.9813  108.424   2.0825   95.155   2.0920 13.26842 2.951824 
1 1 1  -16    2   28 f   65.555   1.1608   42.952   1.0727   40.176   2.0214   46.092   2.2856   63.309   1.5964   67.802   1.6855 -4.492523 2.321516 
1 1 1  -16    2   29 o  114.380   1.5046  131.123   2.4270  118.020   4.6111  145.683   5.1241  108.364   2.1276  120.396   2.1280 -12.03186 3.009176 
1 1 1  -16    2   30 o   43.662   1.4447   19.166   0.8916   19.673   1.7725   18.653   1.7940   44.247   2.0030   43.076   2.0824 1.170624 2.889376 
1 1 1  -16    2   31 o   41.674   1.4526   17.453   0.8503   17.179   1.5852   17.772   1.8340   41.337   1.9174   42.011   2.1827 -0.6742439 2.905277 
1 1 1  -16    2   32 o   40.425   1.4944   15.971   0.8280   22.797   2.0060   11.173   1.4100   47.558   2.1090   33.293   2.1177 14.26513 2.988731 
1 1 1  -16    2   33 o   30.018   1.7569   9.1796   0.7402   8.0732   1.5022   10.254   1.4592   28.195   2.6639   31.840   2.2915 -3.644690 3.513888 
1 1 1  -16    2   34 o   50.596   1.4639   26.087   1.0289   23.925   2.2333   27.934   1.9077   48.571   2.2991   52.622   1.8127 -4.050846 2.927707 
1 1 1  -16    2   35 o   60.721   1.3201   37.254   1.1335   37.285   2.2794   37.223   2.2548   60.743   1.8763   60.699   1.8574 0.4373932E-01 2.640146 
1 1 1  -16    2   36 o   30.313   1.9645   9.4062   0.8373   7.9442   1.5821   11.050   1.7787   27.798   2.8456   32.827   2.7092 -5.028563 3.929049 
1 1 1  -16    2   37 o   62.371   1.3505   39.529   1.1896   37.420   2.3900   41.619   2.3685   60.684   1.9692   64.059   1.8487 -3.375027 2.701041 
1 1 1  -16    2   38 o   15.158   3.5156   2.4277   0.8688   3.7601   2.0490   1.4469   1.5084   17.937   5.3284   12.378   4.5877 5.558174 7.031298 
1 1 1  -16    2   39 o   9.4567   3.0547  -0.8199   0.9133  -0.9247   1.7818  -0.7096   1.8739   9.2080   4.2254   9.7054   4.4124 -0.4974556 6.109314 
1 1 1  -16    2   40 o   59.165   1.4405   35.756   1.1838   37.395   2.6911   34.468   2.1135   60.218   2.2344   58.111   1.8185 2.107204 2.880930 
1 1 1  -16    2   41 o   27.136   2.6203   7.9247   0.9893   6.1286   1.7572   10.239   2.2641   23.669   3.7120   30.602   3.6992 -6.933332 5.240505 
1 1 1  -16    2   42 o   36.001   2.1933   13.925   1.1120   12.085   2.1258   15.944   2.3316   33.448   3.1778   38.554   3.0239 -5.105724 4.386632 
1 1 1  -16    3    1 o  124.370   1.6341  155.012   2.8545  159.237   5.4006  150.276   6.0549  126.174   2.1401  122.567   2.4700 3.606567 3.268219 
1 1 1  -16    3    2 o   41.348   1.3583   17.197   0.7833   13.415   1.5176   21.231   1.6189   36.623   2.0719   46.073   1.7569 -9.449989 2.716530 
1 1 1  -16    3    3 o  140.743   1.5617  193.880   3.0452  240.921   7.2161  159.535   5.2685  155.194   2.3249  126.292   2.0858 28.90148 3.123412 
1 1 1  -16    3    4 o  260.578   2.4952  676.898   9.1640  614.028   17.240  748.237   19.562  247.713   3.4798  273.443   3.5771 -25.72964 4.990461 
1 1 1  -16    3    5 o  324.839   3.0969  1055.44   14.161  1040.21   26.705  1072.63   30.146  322.365   4.1420  327.313   4.6050 -4.947632 6.193739 
1 1 1  -16    3    6 o   87.588   1.3086   76.803   1.6187   80.032   3.2010   73.501   3.2747   89.452   1.7892   85.723   1.9101 3.728714 2.617203 
1 1 1  -16    3    7 o  138.583   1.6658  192.261   3.2609  181.285   6.5126  203.268   6.5311  134.617   2.4189  142.549   2.2908 -7.931290 3.331537 
1 1 1  -16    3    8 o  144.155   1.6634  207.642   3.3828  185.930   6.5188  231.063   7.0318  136.330   2.3908  151.980   2.3134 -15.65053 3.326827 
1 1 1  -16    3    9 o  116.869   1.6151  138.596   2.4773  127.734   6.1931  145.837   4.1288  112.988   2.7406  120.750   1.7096 -7.762161 3.230157 
1 1 1  -16    3   10 o   82.453   1.2481   67.153   1.4385   54.866   2.5866   82.548   3.2410   74.062   1.7463   90.843   1.7838 -16.78151 2.496282 
1 1 1  -16    3   11 o  217.488   2.9676   0.0000   0.0000  ?   ?   473.429   12.909  ?   ?   217.488   2.9676      ?      ? 
1 1 1  -16    3   12 o  168.954   1.8393  285.272   4.3854  296.104   9.2068  275.420   8.3743  172.009   2.6763  165.900   2.5239 6.109146 3.678641 
1 1 1  -16    3   13 o  143.609   1.7187  205.854   3.4824  191.023   6.6171  222.330   7.3513  138.164   2.3946  149.054   2.4660 -10.88948 3.437351 
1 1 1  -16    3   14 o   38.051   1.2774   14.348   0.6815   17.028   1.5114   12.147   1.2411   41.256   1.8318   34.845   1.7809 6.411221 2.554761 
1 1 1  -16    3   15 o   52.243   1.3699   26.292   0.9721   34.274   2.4760   21.132   1.6005   58.526   2.1153   45.960   1.7412 12.56585 2.739773 
1 1 1  -16    3   16 o   86.089   1.7289   0.0000   0.0000  ?   ?    74.146   2.9768  ?   ?    86.089   1.7289      ?      ? 
1 1 1  -16    3   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    3   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    3   19 o  324.800   3.1842  1055.07   14.580  1171.72   30.993  951.450   27.531  341.685   4.5354  307.914   4.4706 33.77139 6.368351 
1 1 1  -16    3   20 o   94.656   1.4975   90.495   1.9608   97.244   3.5973   82.409   4.3100   98.581   1.8245   90.731   2.3752 7.850410 2.995065 
1 1 1  -16    3   21 o  328.185   3.6226  1088.38   16.209  1117.66   28.321  1049.20   37.899  333.662   4.2439  322.708   5.8721 10.95422 7.245132 
1 1 1  -16    3   22 o  127.264   1.6067  162.122   2.8894  152.518   5.6586  172.143   5.9044  123.412   2.2926  131.115   2.2516 -7.702553 3.213341 
1 1 1  -16    3   23 o   56.838   1.6745   32.022   1.3308   36.597   3.0075   28.391   2.3869   60.435   2.4882   53.240   2.2417 7.194416 3.349066 
1 1 1  -16    3   24 o  129.444   1.4976  162.976   2.6673  128.486   4.5220  212.579   6.5034  113.250   1.9965  145.638   2.2327 -32.38740 2.995156 
1 1 1  -16    3   25 f   27.875   2.0084   7.8090   0.7909   7.5479   1.6005   8.0640   1.5636   27.411   2.9195   28.339   2.7588 -0.9285374 4.016755 
1 1 1  -16    3   26 o   47.657   1.3193   22.493   0.8764   20.002   1.5544   25.713   2.0091   44.676   1.7397   50.638   1.9838 -5.962029 2.638502 
1 1 1  -16    3   27 o   51.319   1.2281   26.544   0.8727   25.138   1.9415   27.691   1.5852   50.063   1.9391   52.575   1.5075 -2.511635 2.456131 
1 1 1  -16    3   28 f   72.230   1.2102   52.300   1.2352   49.035   2.4207   55.701   2.5221   69.927   1.7309   74.533   1.6919 -4.606438 2.420470 
1 1 1  -16    3   29 o   41.903   1.5965   17.665   0.9454   18.604   1.9046   16.739   1.8770   43.014   2.2140   40.793   2.3007 2.221500 3.192908 
1 1 1  -16    3   30 o   58.994   1.2483   34.873   1.0380   33.638   1.9630   36.259   2.2026   57.897   1.6953   60.092   1.8327 -2.194969 2.496557 
1 1 1  -16    3   31 o   20.081   2.4992   4.2189   0.6843   3.5727   1.4162   4.8230   1.3240   18.347   3.9716   21.815   3.0347 -3.467968 4.998326 
1 1 1  -16    3   32 f   33.907   1.6023   11.642   0.7592   11.151   1.6404   12.064   1.4131   33.211   2.4697   34.603   2.0419 -1.391644 3.204514 
1 1 1  -16    3   33 o   86.116   1.4266   74.639   1.7316   70.883   3.2655   78.880   3.6864   83.841   1.9475   88.390   2.0853 -4.548897 2.853249 
1 1 1  -16    3   34 o   34.910   1.6647   12.440   0.8132   10.233   1.6067   14.703   1.6466   31.715   2.5330   38.104   2.1606 -6.389334 3.329309 
1 1 1  -16    3   35 o   18.789   2.8178   3.5594   0.7346   6.1594   1.8616   1.8647   1.2134   24.287   3.8326   13.291   4.1319 10.99639 5.635672 
1 1 1  -16    3   36 o   38.786   1.7042   15.551   0.8962   14.030   2.0675   16.715   1.5821   36.956   2.7972   40.616   1.9476 -3.660084 3.408422 
1 1 1  -16    3   37 o   72.844   1.5431   54.099   1.5890   55.984   3.2471   52.292   3.1119   74.080   2.1916   71.607   2.1729 2.472710 3.086214 
1 1 1  -16    3   38 o   24.851   2.7647   6.8127   0.9176   7.8950   1.7326   5.5941   1.9507   27.447   3.1563   22.255   4.5399 5.191650 5.529300 
1 1 1  -16    3   39 o   40.635   1.7916   17.179   1.0198   19.993   2.0552   14.408   2.0244   44.060   2.3322   37.209   2.7204 6.850910 3.583241 
1 1 1  -16    3   40 o   31.596   1.7319   10.360   0.7662   10.356   1.4193   10.365   1.6650   31.683   2.2398   31.509   2.6421 0.1743584 3.463719 
1 1 1  -16    3   41 o   25.731   2.3215   7.0635   0.8318   6.6632   1.4899   7.5694   1.8831   25.070   2.9715   26.392   3.5676 -1.321949 4.643063 
1 1 1  -16    3   42 o   9.5805   2.9322   0.2082   0.7283   0.2519   1.5391   0.1690   1.3824   9.8493   4.2589   9.3116   4.0315 0.5377321 5.864448 
1 1 1  -16    4    1 o  323.275   2.9422  1046.04   13.450  1043.38   26.686  1048.74   27.117  322.863   4.1328  323.688   4.1887 -0.8247070 5.884300 
1 1 1  -16    4    2 o  116.335   1.3278  133.623   2.1592  110.312   3.8738  162.979   4.8783  105.020   1.8443  127.650   1.9108 -22.63044 2.655694 
1 1 1  -16    4    3 o  467.353   5.6812   0.0000   0.0000  ?   ?   2188.08   53.103  ?   ?   467.353   5.6812      ?      ? 
1 1 1  -16    4    4 o  419.599   3.7709  1757.87   22.307  1898.79   47.508  1633.14   42.053  435.386   5.4559  403.812   5.2069 31.57333 7.541825 
1 1 1  -16    4    5 f  109.726   1.5462  119.866   2.3844  111.790   4.4052  129.396   5.1978  105.717   2.0835  113.735   2.2851 -8.017487 3.092323 
1 1 1  -16    4    6 f  240.255   2.3041  575.927   7.8053  538.687   14.736  617.865   16.595  232.025   3.1756  248.485   3.3392 -16.45949 4.608123 
1 1 1  -16    4    7 o  353.726   3.2628  1252.40   16.315  1307.87   33.316  1199.16   31.970  361.398   4.6093  346.053   4.6193 15.34549 6.525588 
1 1 1  -16    4    8 o  104.433   1.3714  108.798   2.0197   97.610   3.8400  121.212   4.2609   98.785   1.9436  110.082   1.9353 -11.29729 2.742826 
1 1 1  -16    4    9 o  259.165   3.0424  680.778   9.8387  644.155   27.074  701.684   15.455  253.523   5.3395  264.806   2.9182 -11.28314 6.084884 
1 1 1  -16    4   10 f   99.365   1.3246   98.574   1.8532  102.261   3.9598   95.330   3.4836  101.107   1.9582   97.623   1.7842 3.483391 2.649176 
1 1 1  -16    4   11 o  374.642   3.3756  1402.58   17.833  1302.30   33.675  1515.46   37.905  360.469   4.6710  388.815   4.8745 -28.34540 6.751227 
1 1 1  -16    4   12 o  286.100   3.7034   0.0000   0.0000  ?   ?   819.787   21.191  ?   ?   286.100   3.7034      ?      ? 
1 1 1  -16    4   13 o  104.633   1.4755  109.671   2.1778   99.250   4.3069  120.330   4.4052   99.597   2.1622  109.669   2.0084 -10.07214 2.951081 
1 1 1  -16    4   14 o  253.847   2.4317  627.702   8.3997  761.392   21.055  538.973   13.975  275.672   3.8189  232.021   3.0115 43.65097 4.863459 
1 1 1  -16    4   15 f   97.024   1.4161   94.188   1.9430   93.395   3.8646   94.989   3.9076   96.614   2.0000   97.435   2.0052 -0.8210220 2.832134 
1 1 1  -16    4   16 o  224.976   2.3577  506.364   7.4918  543.962   15.529  471.318   14.475  233.035   3.3319  216.917   3.3366 16.11826 4.715333 
1 1 1  -16    4   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    4   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    4   19 o   71.274   1.4840   51.208   1.4716   64.002   3.0382   39.189   2.8539   79.975   1.8995   62.572   2.2805 17.40305 2.967909 
1 1 1  -16    4   20 o  139.624   1.8770  199.058   3.2828  209.341   5.2132  181.570   8.8658  144.641   1.8021  134.607   3.2932 10.03394 3.754045 
1 1 1  -16    4   21 o   94.563   1.7334   90.692   2.2743  103.618   4.3438   76.487   4.7739  101.742   2.1347   87.385   2.7315 14.35738 3.466746 
1 1 1  -16    4   22 o  141.786   1.7454  201.317   3.4990  194.887   6.8936  207.943   7.1055  139.487   2.4710  144.084   2.4658 -4.597061 3.490840 
1 1 1  -16    4   23 o   88.981   1.5125   79.186   1.8995   71.919   3.6587   87.033   3.9506   84.739   2.1588   93.222   2.1189 -8.482635 3.024955 
1 1 1  -16    4   24 o   54.303   1.3809   29.519   1.0597   28.560   2.0582   30.536   2.1842   53.396   1.9273   55.209   1.9781 -1.813122 2.761781 
1 1 1  -16    4   25 o  103.770   1.3637  107.591   1.9943  114.558   4.2547  101.443   3.7540  106.916   1.9897  100.624   1.8654 6.292603 2.727384 
1 1 1  -16    4   26 o   66.220   1.1698   43.989   1.0936   46.495   2.1719   41.447   2.2026   68.126   1.5940   64.313   1.7124 3.812798 2.339503 
1 1 1  -16    4   27 o   57.643   1.1990   33.272   0.9758   30.468   1.8893   36.268   2.0183   55.132   1.7134   60.154   1.6776 -5.022015 2.397939 
1 1 1  -16    4   28 o   52.194   1.1526   27.169   0.8434   25.501   1.5421   29.184   1.8616   50.442   1.5286   53.946   1.7255 -3.503738 2.305191 
1 1 1  -16    4   29 o   97.536   1.3371   95.199   1.8350   81.405   3.4621  110.755   3.9045   90.036   1.9226  105.035   1.8587 -14.99844 2.674168 
1 1 1  -16    4   30 o   27.418   1.8335   7.6123   0.7048   7.0994   1.4838   8.0763   1.3425   26.515   2.7979   28.320   2.3702 -1.804228 3.666914 
1 1 1  -16    4   31 o   14.814   2.9600   2.3146   0.6502   2.0183   1.4008   2.5713   1.2134   14.068   4.4515   15.559   3.9027 -1.491338 5.920068 
1 1 1  -16    4   32 o   25.402   2.2688   6.5777   0.8130   7.2622   1.6589   5.9197   1.5944   26.714   3.1049   24.091   3.3091 2.623518 4.537660 
1 1 1  -16    4   33 o   32.704   1.9454   11.034   0.8776   12.485   1.6435   9.3727   1.8831   35.119   2.3399   30.289   3.1086 4.830086 3.890874 
1 1 1  -16    4   34 o   41.096   1.6069   17.189   0.8892   16.770   2.1473   17.486   1.5176   40.564   2.6468   41.627   1.8228 -1.063141 3.213786 
1 1 1  -16    4   35 o   52.683   1.3579   27.762   1.0014   24.057   1.8033   32.388   2.2518   48.795   1.8478   56.571   1.9902 -7.775726 2.715762 
1 1 1  -16    4   36 o   43.008   1.4235   18.446   0.8524   14.610   1.5084   23.430   1.9599   37.961   1.9867   48.055   2.0393 -10.09362 2.847028 
1 1 1  -16    4   37 o   21.795   2.3390   4.9688   0.7191   5.5050   1.4776   4.4605   1.4008   22.966   3.2170   20.623   3.3963 2.342604 4.678009 
1 1 1  -16    4   38 o   32.796   2.0379   11.151   0.9424   12.374   1.9968   10.058   1.7848   34.488   2.8949   31.104   2.8691 3.384335 4.075843 
1 1 1  -16    4   39 o   19.893   3.3640   4.6631   0.9420   3.7079   2.0306   5.4897   1.7572   17.648   5.3170   22.137   4.1226 -4.489035 6.728003 
1 1 1  -16    4   40 o   48.848   1.6313   24.764   1.0901   23.977   2.5221   25.362   1.9200   47.921   2.6315   49.775   1.9287 -1.853878 3.262611 
1 1 1  -16    4   41 o   55.638   1.6027   32.025   1.2577   32.462   2.6358   31.626   2.4054   55.924   2.3566   55.351   2.1728 0.5725670 3.205405 
1 1 1  -16    4   42 o   16.713   3.2710   3.3025   0.7856   2.5221   1.3609   4.3684   1.8586   14.594   4.3439   18.831   4.8917 -4.237265 6.541999 
1 1 1  -16    5    1 f  166.841   1.8359  277.158   4.2993  296.961   9.4310  260.567   7.9012  172.289   2.7370  161.394   2.4478 10.89557 3.671889 
1 1 1  -16    5    2 o  265.611   2.5417  706.089   9.5454  725.437   19.139  686.837   19.043  269.244   3.5541  261.978   3.6345 7.265259 5.083461 
1 1 1  -16    5    3 o  300.530   2.7334  902.489   11.600  849.880   22.269  959.692   24.213  291.406   3.8209  309.655   3.9098 -18.24832 5.466788 
1 1 1  -16    5    4 o   66.424   1.1091   44.061   1.0401   46.141   2.1780   42.160   1.9907   67.922   1.6033   64.926   1.5330 2.996025 2.218287 
1 1 1  -16    5    5 o  252.467   2.5515  636.968   9.0975  672.485   18.960  604.207   17.489  259.220   3.6572  245.713   3.5588 13.50636 5.102957 
1 1 1  -16    5    6 o   84.728   1.3244   71.311   1.5760   79.786   3.4652   64.242   2.8907   89.312   1.9399   80.143   1.8035 9.169739 2.648768 
1 1 1  -16    5    7 o  512.028   4.4960  2628.11   32.529  2602.46   63.372  2655.17   66.837  509.491   6.2192  514.565   6.4946 -5.074463 8.992079 
1 1 1  -16    5    8 f  185.981   2.0637  345.425   5.4182  323.693   10.359  369.257   11.360  179.861   2.8797  192.100   2.9569 -12.23909 4.127400 
1 1 1  -16    5    9 o  132.540   2.0848  181.048   3.3660  159.016   9.3696  193.401   5.2531  126.031   3.7172  139.048   1.8890 -13.01743 4.169596 
1 1 1  -16    5   10 o  141.181   2.1748   0.0000   0.0000  ?   ?   199.410   6.1409  ?   ?   141.181   2.1748      ?      ? 
1 1 1  -16    5   11 o  217.451   3.0805  473.324   13.397  473.324   13.397  ?   ?   217.451   3.0805  ?   ?       ?      ? 
1 1 1  -16    5   12 o   67.025   1.3382   43.997   1.2217   51.057   3.0259   39.217   2.0490   71.436   2.1179   62.614   1.6362 8.821667 2.676356 
1 1 1  -16    5   13 f  112.742   1.4966  121.625   2.2692  160.914   5.9505   97.407   3.6680  126.810   2.3462   98.674   1.8586 28.13538 2.993196 
1 1 1  -16    5   14 o  218.059   2.9824   0.0000   0.0000  ?   ?   476.055   13.007  ?   ?   218.059   2.9824      ?      ? 
1 1 1  -16    5   15 o  175.830   2.9125   0.0000   0.0000  ?   ?   309.538   10.242  ?   ?   175.830   2.9125      ?      ? 
1 1 1  -16    5   16 o   58.280   1.2729   33.982   1.0491   34.019   2.1105   33.946   2.0859   58.312   1.8096   58.249   1.7905 0.6291580E-01 2.545720 
1 1 1  -16    5   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    5   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    5   19 o  313.018   3.3756  1001.14   13.993  1072.76   23.771  898.654   34.016  327.138   3.6332  298.898   5.6903 28.24033 6.751248 
1 1 1  -16    5   20 o   91.725   1.4842   84.154   1.9126   99.576   4.0151   70.124   3.6526   99.748   2.0126   83.701   2.1819 16.04673 2.968406 
1 1 1  -16    5   21 f  117.247   1.7158  141.238   2.6968  159.861   4.7770  117.095   6.1931  126.385   1.8898  108.110   2.8643 18.27483 3.431565 
1 1 1  -16    5   22 o  104.983   1.6812  110.816   2.4141  113.351   4.2363  107.459   5.6125  106.408   1.9906  103.557   2.7099 2.850754 3.362414 
1 1 1  -16    5   23 o   37.520   2.6949   14.626   1.3631   18.816   2.6358   10.138   2.8232   43.308   3.0430   31.731   4.4485 11.57686 5.389773 
1 1 1  -16    5   24 o   41.450   1.2886   17.200   0.7523   14.924   1.4500   19.655   1.5636   38.599   1.8783   44.301   1.7648 -5.701839 2.577274 
1 1 1  -16    5   25 o   29.537   1.7280   8.9765   0.6943   7.0502   1.4991   10.638   1.2933   26.493   2.8293   32.581   1.9848 -6.087528 3.456053 
1 1 1  -16    5   26 o   51.251   1.2309   26.333   0.8916   25.660   1.8002   26.994   1.7664   50.599   1.7789   51.902   1.7017 -1.302799 2.461714 
1 1 1  -16    5   27 o   37.182   1.4209   13.859   0.7465   13.280   1.4469   14.475   1.5421   36.383   1.9885   37.982   2.0301 -1.599045 2.841724 
1 1 1  -16    5   28 o   66.752   2.0249   44.734   2.7034   44.734   2.7034  ?   ?    66.752   2.0249  ?   ?       ?      ? 
1 1 1  -16    5   29 o   16.149   2.8621   2.7871   0.6413   2.2733   1.5759   3.1396   1.0813   14.955   4.7205   17.343   3.2378 -2.388205 5.724194 
1 1 1  -16    5   30 o   42.494   1.3041   18.074   0.7806   15.836   1.4746   20.592   1.6589   39.707   1.8568   45.281   1.8318 -5.573730 2.608247 
1 1 1  -16    5   31 o   29.384   2.0304   8.7438   0.8433   9.1054   1.6896   8.3835   1.6835   29.998   2.8162   28.771   2.9256 1.227089 4.060817 
1 1 1  -16    5   32 o   33.984   1.7862   11.605   0.8501   9.3358   1.5667   14.297   1.8586   30.368   2.5796   37.599   2.4715 -7.231392 3.572480 
1 1 1  -16    5   33 o   98.948   1.5646   99.023   2.1869   92.412   4.3192  105.803   4.4298   95.579   2.2595  102.318   2.1647 -6.738846 3.129132 
1 1 1  -16    5   34 o   34.591   1.7021   11.969   0.8188   9.1484   1.4561   15.593   1.8708   30.002   2.4267   39.180   2.3875 -9.177782 3.404241 
1 1 1  -16    5   35 o   37.839   1.7774   14.607   0.9376   11.188   1.7725   18.447   1.9907   33.085   2.6788   42.593   2.3368 -9.508514 3.554801 
1 1 1  -16    5   36 o   32.342   1.7235   10.698   0.7846   12.137   1.6005   9.3143   1.5391   34.511   2.3189   30.173   2.5504 4.338099 3.447006 
1 1 1  -16    5   37 o   42.058   1.5348   17.937   0.9077   20.039   1.9784   16.156   1.6773   44.296   2.2331   39.819   2.1062 4.476795 3.069648 
1 1 1  -16    5   38 o   10.990   3.2084   0.4458   0.8443   1.2411   1.5145  -0.5560   1.9077   11.941   4.5552   10.039   4.5194 1.902147 6.416739 
1 1 1  -16    5   39 o   19.659   3.3313   4.4656   0.8990   4.2701   1.5852   4.7217   2.0767   19.408   4.2024   19.911   5.1701 -0.5030937 6.662581 
1 1 1  -16    5   40 o   12.011   3.1752   0.5616   0.8877  -1.8739   1.7910   2.9553   1.7603   8.2312   3.9288   15.792   4.9893 -7.560432 6.350466 
1 1 1  -16    5   41 o   37.163   2.0223   14.548   1.0590   16.500   2.2395   12.798   2.0091   39.540   2.8319   34.787   2.8877 4.753048 4.044617 
1 1 1  -16    5   42 o   10.489   3.2083   0.2706   0.8887   0.8509   1.6804  -0.3809   1.8862   11.127   4.6121   9.8504   4.4609 1.276398 6.416502 
1 1 1  -16    6    1 o  135.177   1.6932  182.700   3.2300  185.103   6.7400  180.489   6.2024  136.028   2.4774  134.325   2.3087 1.702972 3.386401 
1 1 1  -16    6    2 o  268.509   2.6028  721.056   9.8741  740.871   20.398  702.464   19.139  272.078   3.7486  264.940   3.6119 7.138275 5.205510 
1 1 1  -16    6    3 f   22.849   2.1122   5.6053   0.6094   7.4219   1.1428   3.5297   1.3056   27.240   2.0976   18.459   3.6667 8.780573 4.224335 
1 1 1  -16    6    4 o  487.398   4.2682  2380.83   29.418  2393.81   58.568  2367.74   59.108  488.740   5.9917  486.056   6.0804 2.684387 8.536489 
1 1 1  -16    6    5 o  169.047   1.8312  286.606   4.3541  247.210   8.5617  327.374   8.8596  157.193   2.7233  180.901   2.4488 -23.70811 3.662338 
1 1 1  -16    6    6 o  177.646   1.9746  310.005   4.8708  262.272   8.4941  374.172   11.419  161.912   2.6231  193.381   2.9524 -31.46877 3.949287 
1 1 1  -16    6    7 o  134.153   1.6450  179.903   3.1188  189.210   6.4143  171.095   6.0703  137.528   2.3320  130.779   2.3208 6.749054 3.290052 
1 1 1  -16    6    8 o  380.881   4.3031  1465.40   20.115  1419.77   57.219  1490.14   31.021  375.975   7.6094  385.787   4.0205 -9.812500 8.606256 
1 1 1  -16    6    9 o  597.048   5.9143  3575.71   44.604  3624.19  123.003  3548.13   69.980  599.315   10.262  594.781   5.8829 4.534668 11.82859 
1 1 1  -16    6   10 o   62.988   1.1252   39.657   0.9846   39.945   2.2149   39.426   1.7725   63.193   1.7525   62.784   1.4116 0.4086800 2.250322 
1 1 1  -16    6   11 o  289.031   2.7568  838.225   11.191  814.424   23.759  859.419   21.157  285.112   4.1666  292.951   3.6110 -7.838867 5.513586 
1 1 1  -16    6   12 o  265.732   3.5543   0.0000   0.0000  ?   ?   707.165   18.890  ?   ?   265.732   3.5543      ?      ? 
1 1 1  -16    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    6   14 o  303.219   2.9104  919.315   12.420  960.052   26.659  883.780   23.255  309.460   4.3073  296.977   3.9153 12.48251 5.820857 
1 1 1  -16    6   15 o   28.930   1.4690   8.2936   0.5952   9.4925   1.3332   7.3267   1.0752   30.799   2.1644   27.060   1.9867 3.739222 2.937955 
1 1 1  -16    6   16 o  140.699   1.5824  197.825   3.1415  219.000   6.5434  178.271   6.0426  147.932   2.2116  133.467   2.2637 14.46518 3.164750 
1 1 1  -16    6   17 o  154.845   3.0027   0.0000   0.0000  ?   ?   240.074   9.2989  ?   ?   154.845   3.0027      ?      ? 
1 1 1  -16    6   18 o   79.277   1.3609   62.682   1.5151   65.827   3.2993   60.011   2.8017   81.107   2.0339   77.447   1.8088 3.660042 2.721864 
1 1 1  -16    6   19 o  235.313   2.9292  563.362   9.5548  665.585   18.589  455.242   19.661  257.680   3.6069  212.946   4.6164 44.73454 5.858408 
1 1 1  -16    6   20 o  159.539   1.9992  256.276   4.1656  260.889   6.8198  249.035   10.703  161.449   2.1121  157.628   3.3950 3.821228 3.998330 
1 1 1  -16    6   21 o   59.932   1.3803   36.336   1.1383   39.119   2.0644   32.916   2.5375   62.525   1.6508   57.340   2.2127 5.185112 2.760639 
1 1 1  -16    6   22 f  109.660   1.6819  121.290   2.4217  124.339   3.9997  116.610   6.1379  111.457   1.7943  107.863   2.8452 3.594154 3.363749 
1 1 1  -16    6   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    6   24 o  124.421   1.5176  154.932   2.6667  162.859   5.5603  147.628   5.1241  127.470   2.1810  121.372   2.1109 6.098122 3.035269 
1 1 1  -16    6   25 o   68.854   1.2631   47.459   1.2270   48.424   2.5713   46.578   2.3470   69.518   1.8493   68.189   1.7209 1.329124 2.526205 
1 1 1  -16    6   26 o   69.388   1.2907   48.359   1.2626   52.937   2.5313   43.804   2.5190   72.679   1.7415   66.098   1.9055 6.580292 2.581409 
1 1 1  -16    6   27 o   39.567   1.1869   15.712   0.6628   16.936   1.3302   14.497   1.3210   41.108   1.6179   38.026   1.7369 3.081680 2.373715 
1 1 1  -16    6   28 o   41.977   1.4753   18.089   0.8478   22.960   1.6773   13.111   1.7142   47.844   1.7529   36.109   2.3736 11.73496 2.950689 
1 1 1  -16    6   29 o   22.875   2.1318   5.2944   0.6578   5.3299   1.1213   5.2439   1.5913   23.009   2.4366   22.741   3.4987 0.2675476 4.263578 
1 1 1  -16    6   30 o   13.373   2.9664   1.7080   0.6411   2.7156   1.4408   0.9001   1.1551   16.018   4.3751   10.728   4.0070 5.289594 5.932715 
1 1 1  -16    6   31 o   16.152   2.7240   2.7719   0.6143   2.7249   1.2134   2.8201   1.2442   16.015   3.8337   16.290   3.8708 -0.2748184 5.448011 
1 1 1  -16    6   32 f   15.031   2.9598   2.3476   0.7234   0.7803   1.6466   3.5758   1.2902   11.679   4.6690   18.382   3.6389 -6.703473 5.919542 
1 1 1  -16    6   33 o   27.984   1.9798   8.5011   0.6676   3.7417   1.2534   13.925   1.4285   18.808   3.4617   37.159   1.9221 -18.35122 3.959536 
1 1 1  -16    6   34 o   15.871   3.2831   2.7293   0.7932   3.1549   1.4162   2.1873   1.8033   17.023   4.1837   14.719   5.0608 2.304791 6.566221 
1 1 1  -16    6   35 o   42.562   1.5561   18.428   0.9301   15.468   1.8094   21.559   1.9139   39.002   2.3197   46.122   2.0748 -7.120613 3.112149 
1 1 1  -16    6   36 o   49.341   1.5240   24.762   1.0406   24.834   1.8616   24.671   2.3593   49.519   1.8797   49.162   2.3995 0.3568611 3.048083 
1 1 1  -16    6   37 o   42.850   1.4983   18.935   0.8915   21.596   1.7080   16.030   1.8647   46.133   1.8512   39.567   2.3564 6.565636 2.996599 
1 1 1  -16    6   38 o   24.032   2.4228   6.1171   0.8104   6.3222   1.4930   5.8737   1.7725   24.611   3.0331   23.452   3.7790 1.158918 4.845693 
1 1 1  -16    6   39 o   28.685   2.1652   8.6734   0.8595   8.7060   1.5421   8.6323   1.9415   28.923   2.6660   28.447   3.4125 0.4758911 4.330396 
1 1 1  -16    6   40 o   40.142   1.6862   16.721   0.9524   16.749   1.8033   16.690   2.0183   40.263   2.2394   40.021   2.5216 0.2418976 3.372379 
1 1 1  -16    6   41 o   28.302   2.1816   8.5450   0.8729   8.7030   1.7787   8.3927   1.7142   28.541   3.1161   28.063   3.0542 0.4780312 4.363235 
1 1 1  -16    6   42 o   24.301   2.6102   6.5393   0.8950   7.1977   1.8801   5.9412   1.7080   25.465   3.6914   23.136   3.6913 2.329041 5.220359 
1 1 1  -16    7    1 o  307.140   2.8094  941.267   12.164  1014.09   25.928  876.905   22.914  318.288   4.0730  295.991   3.8707 22.29700 5.618874 
1 1 1  -16    7    2 o  201.254   2.0363  405.335   5.7887  408.901   11.296  401.587   11.873  202.165   2.7937  200.343   2.9632 1.822235 4.072525 
1 1 1  -16    7    3 o  389.204   3.4811  1513.08   19.047  1579.32   41.162  1456.04   35.451  397.080   5.1830  381.328   4.6483 15.75183 6.962111 
1 1 1  -16    7    4 o  173.599   1.8044  301.457   4.4294  307.547   8.9487  295.489   8.7706  175.335   2.5519  171.863   2.5516 3.471420 3.608728 
1 1 1  -16    7    5 o  344.793   3.2483  1190.29   15.836  1205.68   32.109  1175.31   31.248  346.989   4.6267  342.598   4.5605 4.391296 6.496529 
1 1 1  -16    7    6 o  245.381   2.4086  600.466   8.3157  566.851   15.489  639.433   17.956  238.001   3.2540  252.762   3.5519 -14.76106 4.817117 
1 1 1  -16    7    7 o  140.151   1.7463  196.375   3.4590  186.980   6.7400  206.279   7.1055  136.710   2.4651  143.592   2.4742 -6.881500 3.492593 
1 1 1  -16    7    8 o   75.495   1.6076   54.499   1.5593   67.427   4.4329   47.484   2.4054   82.090   2.7000   68.900   1.7456 13.18988 3.215132 
1 1 1  -16    7    9 o  183.697   2.2747  339.496   5.3910  330.728   14.174  344.878   8.6999  181.733   3.8997  185.662   2.3429 -3.929459 4.549430 
1 1 1  -16    7   10 f  148.275   1.6246  220.380   3.3974  207.452   6.9151  232.867   6.6785  143.989   2.4012  152.562   2.1888 -8.572891 3.249124 
1 1 1  -16    7   11 o  231.103   2.2992  533.633   7.4404  547.900   16.331  521.693   13.667  233.914   3.4908  228.292   2.9934 5.621887 4.598452 
1 1 1  -16    7   12 o  155.655   1.8195  242.429   3.9940  243.483   8.3620  241.465   7.6462  155.973   2.6806  155.336   2.4612 0.6374664 3.639082 
1 1 1  -16    7   13 o   29.971   1.7032   8.8208   0.7050   12.150   1.6374   6.3037   1.2380   34.844   2.3496   25.098   2.4664 9.746710 3.406411 
1 1 1  -16    7   14 o   21.350   2.1618   4.7101   0.6095   6.6324   1.2902   2.9891   1.1551   25.742   2.5061   16.957   3.5231 8.784990 4.323512 
1 1 1  -16    7   15 o   38.411   1.2919   13.711   0.6482   24.333   1.7695   7.5694   1.0230   49.317   1.7940   27.505   1.8596 21.81152 2.583874 
1 1 1  -16    7   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    7   17 o  182.226   2.6433  307.501   6.0900  434.807   18.364  244.337   9.1115  208.234   4.4096  156.219   2.9163 52.01474 5.286677 
1 1 1  -16    7   18 o  105.666   1.4596  111.624   2.1790  118.868   4.4974  104.817   4.2271  108.988   2.0633  102.343   2.0651 6.644287 2.919221 
1 1 1  -16    7   19 o  169.264   2.0813  294.684   4.6720  329.198   8.0978  247.612   11.044  181.354   2.2326  157.175   3.5132 24.17831 4.162599 
1 1 1  -16    7   20 o   78.851   1.5356   62.404   1.5947   63.019   2.6296   61.455   4.0520   79.362   1.6567   78.340   2.5861 1.022156 3.071291 
1 1 1  -16    7   21 f  105.146   1.5005  113.013   2.1094  124.072   3.6680   98.046   4.9643  111.351   1.6470   98.942   2.5087 12.40846 3.001056 
1 1 1  -16    7   22 o   62.235   1.5326   38.971   1.3328   47.481   2.7494   30.966   2.5866   68.866   1.9962   55.603   2.3260 13.26330 3.065135 
1 1 1  -16    7   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    7   24 o   88.018   1.7957   77.596   3.1611   77.596   3.1611  ?   ?    88.018   1.7957  ?   ?       ?      ? 
1 1 1  -16    7   25 o   33.454   1.5292   10.908   0.7052   14.506   1.7019   8.3620   1.2042   38.029   2.2376   28.879   2.0849 9.149961 3.058419 
1 1 1  -16    7   26 f  114.841   1.5077  130.799   2.4051  146.540   5.5695  118.834   4.2332  120.821   2.3049  108.862   1.9443 11.95939 3.015415 
1 1 1  -16    7   27 o   67.017   1.2702   44.811   1.1981   40.686   2.2272   49.613   2.5928   63.701   1.7482   70.333   1.8432 -6.631927 2.540382 
1 1 1  -16    7   28 o   19.337   2.7067   4.1231   0.6865   2.6051   1.6189   5.2408   1.1919   15.860   4.7414   22.814   2.6123 -6.954276 5.413369 
1 1 1  -16    7   29 o   18.022   2.4759   3.3455   0.6180   3.9813   1.3056   2.7740   1.1735   19.831   3.2918   16.214   3.6992 3.617172 4.951825 
1 1 1  -16    7   30 o   52.737   1.5168   28.014   1.1289   30.391   2.2764   25.676   2.2395   54.970   2.0705   50.505   2.2171 4.465450 3.033593 
1 1 1  -16    7   31 o   74.445   1.3724   55.752   1.4446   54.869   2.9000   56.629   2.8785   73.853   1.9633   75.038   1.9180 -1.185501 2.744716 
1 1 1  -16    7   32 o   85.841   1.4177   74.231   1.7206   76.794   3.5021   71.756   3.3823   87.296   2.0059   84.385   2.0041 2.911560 2.835446 
1 1 1  -16    7   33 o   53.211   1.4441   28.584   1.0841   28.456   2.0828   28.723   2.2610   53.106   1.9610   53.315   2.1204 -0.2087135 2.888178 
1 1 1  -16    7   34 o   45.454   1.3183   20.776   0.8443   18.622   1.5852   23.230   1.8063   42.949   1.8454   47.960   1.8832 -5.010883 2.636636 
1 1 1  -16    7   35 o   18.891   2.6869   3.8255   0.6882   4.2731   1.5084   3.4499   1.2657   19.884   3.9328   17.899   3.6620 1.984871 5.373762 
1 1 1  -16    7   36 o   13.982   3.5018   1.8029   0.9115   0.6912   1.8002   2.9430   1.8463   11.661   4.7974   16.303   5.1023 -4.642167 7.003519 
1 1 1  -16    7   37 o   11.234   3.0333   0.0677   0.8377  -2.4760   1.7725   2.3470   1.5882   7.8167   3.7732   14.651   4.7505 -6.833796 6.066667 
1 1 1  -16    7   38 o   14.010   3.3664   1.9816   0.8537   0.8202   1.8985   2.9307   1.5514   11.942   4.9221   16.078   4.5939 -4.136895 6.732824 
1 1 1  -16    7   39 o   11.182   3.0103   0.8062   0.7102   2.1258   1.5360  -0.3287   1.3210   13.858   4.6724   8.5054   3.7969 5.352733 6.020605 
1 1 1  -16    7   40 o   22.482   3.2310   5.8810   0.9809   5.5695   1.7725   6.2669   2.1965   22.075   4.1670   22.888   4.9389 -0.8125000 6.461918 
1 1 1  -16    7   41 o   22.438   3.0280   6.0662   0.9354   9.2836   1.8831   2.8907   1.8586   29.394   3.2032   15.482   5.1396 13.91224 6.056094 
1 1 1  -16    7   42 o   17.025   3.8320   3.7161   1.0411   3.9352   2.0490   3.4898   2.1166   17.533   5.3529   16.517   5.4848 1.016392 7.663952 
1 1 1  -16    8    1 o  436.754   3.8256  1904.03   23.533  1773.83   44.028  2053.52   50.553  420.801   5.2314  452.708   5.5834 -31.90710 7.651278 
1 1 1  -16    8    2 o  113.542   1.3638  126.918   2.1349  144.903   5.0903  113.925   3.6772  120.359   2.1146  106.726   1.7227 13.63297 2.727543 
1 1 1  -16    8    3 o  224.230   2.1781  503.031   6.9056  488.288   13.649  518.129   13.978  220.905   3.0893  227.555   3.0712 -6.650940 4.356196 
1 1 1  -16    8    4 o  216.303   2.2465  468.173   6.8718  466.987   13.658  469.374   13.830  216.028   3.1612  216.578   3.1929 -0.5499420 4.493065 
1 1 1  -16    8    5 o  162.755   1.8401  261.391   4.1761  226.670   7.4004  306.358   9.5846  150.525   2.4582  174.986   2.7387 -24.46129 3.680113 
1 1 1  -16    8    6 o  208.637   2.2428  435.560   6.6078  434.015   12.801  437.210   13.658  208.259   3.0733  209.015   3.2673 -0.7558289 4.485576 
1 1 1  -16    8    7 o  356.995   3.3446  1276.87   16.875  1344.11   34.105  1211.01   33.402  366.309   4.6553  347.681   4.8035 18.62787 6.689192 
1 1 1  -16    8    8 o  157.264   2.3540  244.176   4.3425  257.341   13.554  237.969   6.3898  160.293   4.2278  154.234   2.0715 6.059784 4.707964 
1 1 1  -16    8    9 o   87.683   1.7705   77.257   2.1531   73.992   4.7862   79.927   3.9137   85.986   2.7831   89.381   2.1894 -3.395050 3.541044 
1 1 1  -16    8   10 o   66.225   1.4844   0.0000   0.0000  ?   ?    43.868   1.9661  ?   ?    66.225   1.4844      ?      ? 
1 1 1  -16    8   11 o  324.585   3.0773  1055.36   14.084  1066.25   29.577  1045.47   26.886  326.152   4.5343  323.018   4.1617 3.134583 6.154618 
1 1 1  -16    8   12 o  305.004   2.9732  932.612   12.791  924.039   26.607  940.550   24.634  303.626   4.3815  306.383   4.0202 -2.757202 5.946364 
1 1 1  -16    8   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    8   14 o  146.795   1.7039  213.804   3.5092  246.184   7.7752  187.168   6.3959  156.834   2.4788  136.756   2.3384 20.07794 3.407744 
1 1 1  -16    8   15 o   53.292   1.2186   27.832   0.8851   32.198   2.1873   24.865   1.4868   56.727   1.9279   49.856   1.4911 6.870838 2.437256 
1 1 1  -16    8   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    8   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    8   18 o   92.273   1.4677   84.988   1.9104   91.100   4.0427   79.513   3.6219   95.409   2.1186   89.138   2.0316 6.271317 2.935325 
1 1 1  -16    8   19 f   72.985   1.5066   54.326   1.4662   58.878   2.5252   48.025   3.4959   76.712   1.6459   69.258   2.5239 7.454414 3.013102 
1 1 1  -16    8   20 o  139.727   2.0443  196.015   3.9707  199.751   7.2223  191.453   8.8197  141.236   2.5568  138.219   3.1905 3.017426 4.088583 
1 1 1  -16    8   21 o  102.511   1.6727  107.152   2.2711  115.092   3.8615   95.813   5.5142  107.237   1.8005   97.785   2.8196 9.451843 3.345385 
1 1 1  -16    8   22 o   62.279   1.3796   39.784   1.1634   45.690   2.1105   32.529   2.5928   67.569   1.5617   56.990   2.2748 10.57948 2.759254 
1 1 1  -16    8   23 o   47.448   2.7775   0.0000   0.0000  ?   ?    22.585   2.6358  ?   ?    47.448   2.7775      ?      ? 
1 1 1  -16    8   24 o  116.277   1.5502  134.354   2.5229  121.408   4.5527  150.445   5.6586  110.065   2.0682  122.489   2.3098 -12.42393 3.100441 
1 1 1  -16    8   25 o   11.119   2.8731   0.9200   0.5834   0.4116   1.0076   1.6189   1.3855   9.1263   3.6508   13.111   4.4375 -3.984898 5.746285 
1 1 1  -16    8   26 o   66.470   1.3026   44.265   1.2221   45.066   2.5498   43.527   2.3470   67.042   1.9016   65.898   1.7808 1.143890 2.605265 
1 1 1  -16    8   27 o   50.899   1.7412   25.977   1.7725   25.977   1.7725  ?   ?    50.899   1.7412  ?   ?       ?      ? 
1 1 1  -16    8   28 o   32.617   1.4986   10.530   0.6821   8.6385   1.2134   12.958   1.5575   29.326   2.0689   35.909   2.1687 -6.582893 2.997271 
1 1 1  -16    8   29 f   77.973   1.3621   60.998   1.5007   64.199   3.0996   57.993   2.9092   79.952   1.9384   75.994   1.9141 3.958183 2.724208 
1 1 1  -16    8   30 o   85.623   1.3573   73.763   1.6394   66.801   3.2379   80.904   3.3208   81.510   1.9862   89.735   1.8503 -8.224915 2.714536 
1 1 1  -16    8   31 o   31.845   1.5869   10.280   0.7013   10.770   1.2841   9.6891   1.5452   32.717   1.9624   30.973   2.4945 1.744398 3.173862 
1 1 1  -16    8   32 o   69.529   1.3552   48.690   1.3292   43.650   2.5897   54.006   2.7310   65.819   1.9673   73.239   1.8644 -7.420525 2.710420 
1 1 1  -16    8   33 o   13.473   3.1246   1.5552   0.7569   0.1628   1.4008   3.1918   1.6466   9.8108   4.1462   17.135   4.6757 -7.324697 6.249279 
1 1 1  -16    8   34 o   32.476   1.9133   10.675   0.8678   11.784   1.9599   9.7935   1.5575   33.932   2.8881   31.020   2.5104 2.911283 3.826651 
1 1 1  -16    8   35 o   66.343   1.4742   44.595   1.3820   42.089   2.6849   47.253   2.8477   64.424   2.0838   68.261   2.0859 -3.836884 2.948421 
1 1 1  -16    8   36 o   49.032   1.5509   24.602   1.0657   22.453   2.2241   26.579   2.0459   46.892   2.3715   51.172   1.9991 -4.280033 3.101710 
1 1 1  -16    8   37 o   83.156   1.3579   70.183   1.5924   68.109   3.0290   72.481   3.3577   81.912   1.8489   84.400   1.9891 -2.488914 2.715746 
1 1 1  -16    8   38 o   19.628   3.2328   4.3073   0.8890   2.8324   1.6005   6.1501   1.9999   15.818   4.7114   23.438   4.4279 -7.620207 6.465522 
1 1 1  -16    8   39 o   13.275   3.5103   1.7694   0.8867   1.7725   1.8063   1.7664   1.7418   13.320   5.0037   13.230   4.9247 0.8918953E-01 7.020700 
1 1 1  -16    8   40 o   24.107   2.9423   6.5325   0.9716   5.9228   1.7603   7.2837   2.1688   23.191   3.7952   25.023   4.4973 -1.832096 5.884670 
1 1 1  -16    8   41 o   52.535   1.6631   28.526   1.2149   26.662   2.1596   30.923   2.7771   50.780   2.1264   54.290   2.5576 -3.510368 3.326149 
1 1 1  -16    8   42 o   19.913   2.9748   4.6573   0.8115   4.1656   1.5667   5.1855   1.6835   18.747   4.2722   21.079   4.1409 -2.331192 5.949689 
1 1 1  -16    9    1 o  467.812   4.1374  2193.57   27.372  2200.65   54.801  2186.51   54.688  468.567   5.8478  467.057   5.8545 1.509705 8.274755 
1 1 1  -16    9    2 o  123.591   1.5533  151.277   2.6839  135.457   4.8169  171.184   6.0611  116.369   2.0697  130.814   2.3167 -14.44454 3.106525 
1 1 1  -16    9    3 o  217.902   2.1810  473.453   6.6978  437.999   12.589  513.761   14.312  209.219   3.0086  226.585   3.1583 -17.36603 4.361916 
1 1 1  -16    9    4 o  274.545   2.5645  753.763   9.9485  722.383   19.283  787.209   20.552  268.650   3.5889  280.440   3.6642 -11.78976 5.128952 
1 1 1  -16    9    5 o  194.651   2.0543  375.331   5.5347  348.644   9.6891  410.886   12.909  186.674   2.5952  202.628   3.1853 -15.95367 4.108656 
1 1 1  -16    9    6 o  169.095   1.8264  286.122   4.3660  296.362   8.7736  275.979   8.6907  172.108   2.5489  166.081   2.6164 6.026169 3.652707 
1 1 1  -16    9    7 o  160.466   1.9481  257.734   4.3740  258.536   8.0763  256.785   9.5416  160.747   2.5121  160.184   2.9783 0.5628815 3.896297 
1 1 1  -16    9    8 o  216.540   2.5067  470.782   7.2140  462.907   17.993  476.052   12.042  214.973   4.1849  218.107   2.7606 -3.133636 5.013398 
1 1 1  -16    9    9 o  130.208   2.1072  164.266   3.4017  188.584   10.049  151.821   5.1425  137.229   3.6612  123.188   2.0873 14.04173 4.214400 
1 1 1  -16    9   10 o  383.669   5.2081  1476.48   39.964  1476.48   39.964  ?   ?   383.669   5.2081  ?   ?       ?      ? 
1 1 1  -16    9   11 o  284.294   2.8113  808.715   11.150  820.402   24.760  799.140   20.284  286.112   4.3270  282.477   3.5905 3.635162 5.622680 
1 1 1  -16    9   12 o   36.073   1.3671   13.264   0.6788   9.9348   1.3732   16.518   1.3425   31.510   2.1790   40.636   1.6518 -9.125366 2.734300 
1 1 1  -16    9   13 o   98.039   1.3339   96.084   1.8368   97.336   3.9567   94.998   3.4283   98.632   2.0058   97.447   1.7591 1.185516 2.667890 
1 1 1  -16    9   14 o  144.911   1.5999  209.721   3.2726  196.983   6.2454  223.743   6.8751  140.300   2.2257  149.523   2.2990 -9.222900 3.199898 
1 1 1  -16    9   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    9   16 o  297.823   4.1749  889.168   24.868  889.168   24.868  ?   ?   297.823   4.1749  ?   ?       ?      ? 
1 1 1  -16    9   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16    9   18 o  254.835   2.6676  636.070   9.3760  779.182   22.588  534.512   16.030  278.725   4.0521  230.944   3.4705 47.78111 5.335127 
1 1 1  -16    9   19 o  142.508   1.8684  207.475   3.6599  255.793   7.1578  156.918   7.4895  159.858   2.2388  125.158   2.9920 34.69942 3.736897 
1 1 1  -16    9   20 o   83.914   1.5843   71.289   1.8499   81.605   3.5697   60.193   3.8400   90.296   1.9766   77.532   2.4764 12.76477 3.168546 
1 1 1  -16    9   21 o  190.125   2.5150  366.045   6.5507  387.533   11.689  338.651   14.902  196.627   2.9724  183.623   4.0579 13.00471 5.030019 
1 1 1  -16    9   22 o   78.671   1.7552   63.210   1.8629   69.621   3.2901   54.841   4.2947   83.387   1.9728   73.955   2.9036 9.432068 3.510359 
1 1 1  -16    9   23 o  119.588   1.6914  143.519   2.6662  144.043   4.3930  142.710   6.7830  119.929   1.8315  119.248   2.8441 0.6810074 3.382755 
1 1 1  -16    9   24 o   99.755   1.5953  100.984   2.2086  114.033   4.1933   86.464   4.6664  106.677   1.9654   92.832   2.5133 13.84562 3.190560 
1 1 1  -16    9   25 o  145.926   1.8219  213.424   3.7510  235.711   7.8735  193.146   7.1639  153.187   2.5699  138.664   2.5832 14.52284 3.643798 
1 1 1  -16    9   26 o   60.646   1.2912   36.678   1.1021   32.597   2.0521   41.414   2.3808   57.023   1.7994   64.269   1.8522 -7.245892 2.582325 
1 1 1  -16    9   27 o  110.768   1.6289  123.033   2.5362  127.294   5.4712  119.350   4.7278  112.522   2.4312  109.014   2.1684 3.508034 3.257714 
1 1 1  -16    9   28 o   81.387   1.4660   65.437   1.6449   75.335   3.9291   58.310   2.8293   86.554   2.2697   76.219   1.8560 10.33572 2.931986 
1 1 1  -16    9   29 o   51.002   1.4215   25.980   1.0172   28.312   2.2426   24.045   1.8616   53.071   2.1128   48.932   1.9023 4.138592 2.842971 
1 1 1  -16    9   30 o   66.332   1.3140   43.466   1.2066   38.053   2.0920   50.842   2.8508   61.562   1.6991   71.102   2.0047 -9.540249 2.627930 
1 1 1  -16    9   31 o  112.573   1.6872  128.142   2.6764  123.162   5.5419  132.793   5.1763  110.398   2.5100  114.748   2.2555 -4.350395 3.374495 
1 1 1  -16    9   32 o   29.666   1.9248   8.9921   0.7991   9.8857   1.5391   8.0271   1.6620   31.249   2.4626   28.083   2.9590 3.166128 3.849630 
1 1 1  -16    9   33 o   58.917   1.3866   35.012   1.1257   35.260   2.5958   34.821   1.9876   59.031   2.1987   58.804   1.6900 0.2276268 2.773162 
1 1 1  -16    9   34 o   61.272   1.4016   37.969   1.2142   38.762   2.4177   37.168   2.4392   61.925   1.9521   60.618   2.0119 1.307117 2.803289 
1 1 1  -16    9   35 o   25.838   2.0899   6.8342   0.7586   6.3467   1.3978   7.4127   1.6589   24.870   2.8101   26.805   3.0943 -1.935173 4.179884 
1 1 1  -16    9   36 o   51.820   1.3903   27.112   1.0134   24.773   1.8770   29.857   2.2026   49.429   1.8987   54.211   2.0315 -4.781761 2.780669 
1 1 1  -16    9   37 o   18.061   3.1406   3.6740   0.7965   3.4007   1.5268   3.9721   1.6650   17.372   4.3900   18.749   4.4924 -1.376570 6.281209 
1 1 1  -16    9   38 o   28.842   2.3980   9.0274   0.9318   11.646   1.8186   6.2761   1.9108   33.533   2.7117   24.152   3.9558 9.381233 4.795975 
1 1 1  -16    9   39 o   42.570   1.6486   18.740   0.9899   20.097   1.9692   17.369   1.9907   44.180   2.2286   40.961   2.4300 3.218960 3.297151 
1 1 1  -16    9   40 o   12.576   3.5188   1.4464   0.9205   1.7910   2.0091   1.1551   1.6988   13.358   5.2104   11.793   4.7308 1.565476 7.037654 
1 1 1  -16    9   41 o   20.305   3.0967   4.8633   0.8625   5.0319   1.6773   4.6848   1.7756   20.816   4.1760   19.794   4.5736 1.022137 6.193311 
1 1 1  -16    9   42 o   19.948   3.3877   5.0272   0.9923   6.2976   1.7572   3.3792   2.2794   23.751   3.6992   16.145   5.6764 7.605598 6.775382 
1 1 1  -16   10    1 o   99.584   1.4009   98.965   1.9677   93.545   3.7294  105.019   4.1656   96.706   1.9282  102.463   2.0327 -5.757698 2.801802 
1 1 1  -16   10    2 o  349.068   3.2260  1218.83   15.895  1178.19   30.440  1263.24   33.267  343.000   4.4374  355.135   4.6837 -12.13525 6.451899 
1 1 1  -16   10    3 f  222.200   2.1797  489.371   6.7740  439.517   12.180  551.835   15.262  209.581   2.9059  234.819   3.2497 -25.23871 4.359434 
1 1 1  -16   10    4 o  273.979   2.5818  751.684   9.9967  766.058   19.725  736.914   20.269  276.642   3.5651  271.316   3.7353 5.326324 5.163595 
1 1 1  -16   10    5 o   98.629   1.3600   97.277   1.8936   96.455   3.6526   98.163   3.9322   98.198   1.8598   99.061   1.9847 -0.8637085 2.719930 
1 1 1  -16   10    6 o   47.120   1.2077   22.048   0.7851   30.428   1.7572   15.280   1.4193   55.156   1.5929   39.084   1.8156 16.07144 2.415369 
1 1 1  -16   10    7 o  363.374   4.1227  1300.22   17.622  1396.31   55.078  1255.02   25.912  372.710   7.3888  354.039   3.6595 18.67148 8.245425 
1 1 1  -16   10    8 o  289.276   3.1684  834.550   11.402  852.372   32.324  824.838   17.615  291.492   5.5445  287.060   3.0681 4.431427 6.336800 
1 1 1  -16   10    9 o  111.412   1.8222  128.132   2.4698  111.775   6.8721  137.309   3.8554  105.662   3.2519  117.161   1.6453 -11.49940 3.644440 
1 1 1  -16   10   10 o  272.323   2.6524  740.572   10.141  774.478   22.088  711.791   18.748  278.042   3.9720  266.605   3.5161 11.43771 5.304717 
1 1 1  -16   10   11 o  158.915   1.8263  251.516   4.0245  263.402   9.2191  242.307   7.1424  162.217   2.8416  155.612   2.2949 6.604736 3.652580 
1 1 1  -16   10   12 o  131.538   1.4043  172.102   2.5917  187.275   5.7139  159.507   4.7432  136.809   2.0883  126.267   1.8782 10.54238 2.808671 
1 1 1  -16   10   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   10   14 f  130.628   2.1647   0.0000   0.0000  ?   ?   170.757   5.6555  ?   ?   130.628   2.1647      ?      ? 
1 1 1  -16   10   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   10   16 o  245.468   2.5354  587.131   8.5489  736.121   20.939  484.328   14.448  271.030   3.8628  219.907   3.2849 51.12283 5.070716 
1 1 1  -16   10   17 o  162.530   2.6622  264.468   8.6538  264.468   8.6538  ?   ?   162.530   2.6622  ?   ?       ?      ? 
1 1 1  -16   10   18 o  161.540   1.8526  257.695   4.1796  309.903   9.5170  216.812   7.4527  175.921   2.7049  147.158   2.5322 28.76328 3.705215 
1 1 1  -16   10   19 o   14.212   2.9486   2.0254   0.6565   2.6757   1.1028   1.0691   1.6220   16.022   3.5365   12.402   4.7190 3.619725 5.897123 
1 1 1  -16   10   20 o   48.155   1.3136   22.923   0.8279   21.977   1.3332   24.472   2.1842   46.869   1.4223   49.441   2.2089 -2.571960 2.627213 
1 1 1  -16   10   21 o   10.178   3.0420  -0.0487   0.7553  -0.6267   1.3763   0.6543   1.6742   8.6338   3.8643   11.723   4.6991 -3.089081 6.083947 
1 1 1  -16   10   22 o  140.605   2.3966  192.142   4.6243  253.547   11.391  150.178   7.7844  158.877   3.5848  122.332   3.1817 36.54530 4.793136 
1 1 1  -16   10   23 o  109.520   1.6923  120.454   2.4566  121.178   4.0796  119.359   6.1747  109.992   1.8545  109.047   2.8312 0.9451752 3.384515 
1 1 1  -16   10   24 o   95.417   1.6478   92.074   2.1130   95.601   3.6188   87.125   5.0780   97.683   1.8523   93.151   2.7257 4.532852 3.295533 
1 1 1  -16   10   25 o   97.710   1.5636   94.335   2.1172  108.958   4.9736   83.497   3.6864  104.175   2.3871   91.246   2.0200 12.92856 3.127126 
1 1 1  -16   10   26 o   95.180   1.6112   89.926   2.1424  103.563   4.8660   79.199   3.8277  101.532   2.3963   88.828   2.1546 12.70362 3.222485 
1 1 1  -16   10   27 o   77.633   1.4336   60.697   1.5659   53.502   3.1242   67.928   3.1396   72.988   2.1402   82.278   1.9079 -9.289742 2.867172 
1 1 1  -16   10   28 o   39.127   1.5545   15.303   0.8557   17.326   1.8555   13.572   1.5882   41.509   2.2350   36.744   2.1612 4.764343 3.109037 
1 1 1  -16   10   29 o   67.191   1.3095   45.146   1.2382   52.338   2.6481   38.830   2.3255   72.198   1.8339   62.183   1.8699 10.01569 2.619083 
1 1 1  -16   10   30 o   54.565   1.2659   30.019   0.9663   28.560   2.0736   31.291   1.8094   53.297   1.9453   55.833   1.6204 -2.536461 2.531792 
1 1 1  -16   10   31 o   62.857   1.2502   39.433   1.0941   42.609   2.4914   36.947   1.9507   65.067   1.9145   60.647   1.6083 4.419926 2.500362 
1 1 1  -16   10   32 o   40.592   1.5556   16.666   0.8776   16.466   1.9569   16.828   1.5913   40.327   2.4263   40.858   1.9473 -0.5314598 3.111102 
1 1 1  -16   10   33 o   30.669   1.8160   9.5162   0.7839   8.3589   1.4623   10.853   1.6896   28.673   2.5499   32.665   2.5863 -3.991680 3.631904 
1 1 1  -16   10   34 o   53.332   1.4414   28.592   1.0781   26.207   1.9661   31.488   2.3869   50.919   1.9306   55.745   2.1410 -4.826351 2.882869 
1 1 1  -16   10   35 o   39.753   1.5399   16.004   0.8558   20.008   1.8432   12.534   1.5974   44.409   2.0753   35.098   2.2757 9.310997 3.079870 
1 1 1  -16   10   36 f   78.971   1.5509   63.634   1.7288   58.992   3.4499   68.297   3.4652   76.028   2.2688   81.913   2.1152 -5.884750 3.101833 
1 1 1  -16   10   37 o   77.983   1.4026   61.408   1.5137   57.643   2.6573   66.392   3.5174   75.377   1.7627   80.589   2.1823 -5.211357 2.805275 
1 1 1  -16   10   38 o   21.215   2.8041   4.9363   0.8225   4.4022   1.6343   5.4774   1.6558   19.777   4.2538   22.653   3.6547 -2.876207 5.608204 
1 1 1  -16   10   39 o   12.515   2.6637   1.2733   0.6526   3.3546   1.3302  -0.7311   1.2810   17.228   3.9438   7.8023   3.5814 9.425219 5.327315 
1 1 1  -16   10   40 o   18.473   3.4324   4.2033   0.9465   5.2808   1.7326   2.9061   2.0859   21.409   4.1960   15.536   5.4332 5.873181 6.864812 
1 1 1  -16   10   41 o   32.420   2.0284   11.186   0.9297   10.933   1.8217   11.449   1.8985   32.065   2.8406   32.775   2.8963 -0.7094498 4.056789 
1 1 1  -16   10   42 o   32.293   4.1062   13.581   1.8254   14.749   3.6219   12.396   3.6803   34.456   5.2557   30.130   6.3104 4.326376 8.212405 
1 1 1  -16   11    1 o  177.942   1.9832  316.979   4.9857  323.039   9.7935  310.696   10.156  179.678   2.7253  176.206   2.8819 3.472504 3.966406 
1 1 1  -16   11    2 o  252.400   2.4219  636.114   8.5792  616.544   15.870  659.143   18.675  248.200   3.1970  256.599   3.6389 -8.399780 4.843791 
1 1 1  -16   11    3 o  125.963   1.5435  155.683   2.6791  136.280   4.5896  182.891   6.4358  116.720   1.9661  135.206   2.3800 -18.48531 3.087044 
1 1 1  -16   11    4 f  138.484   2.4867   0.0000   0.0000  ?   ?   191.880   6.8874  ?   ?   138.484   2.4867      ?      ? 
1 1 1  -16   11    5 o  285.555   2.6996  809.927   10.822  928.044   23.885  712.077   19.787  304.427   3.9229  266.682   3.7098 37.74481 5.399241 
1 1 1  -16   11    6 o  157.088   1.7881  246.508   3.9449  241.032   7.3359  252.878   8.5340  155.210   2.3632  158.966   2.6842 -3.755783 3.576295 
1 1 1  -16   11    7 o  178.795   2.3161  307.802   4.7744  354.499   15.673  287.345   6.8659  188.113   4.1659  169.477   2.0256 18.63605 4.632300 
1 1 1  -16   11    8 o  296.882   3.3292  883.219   12.493  884.649   34.308  882.401   19.649  296.890   5.7779  296.875   3.3092 0.1480103E-01 6.658476 
1 1 1  -16   11    9 o   17.737   2.9984   2.4863   0.5946   6.2054   2.3531   1.2288   0.7956   24.432   4.9882   11.042   3.3285 13.39032 5.996799 
1 1 1  -16   11   10 o  235.854   2.9541  551.482   9.0462  582.620   24.137  532.817   14.469  241.014   5.0073  230.693   3.1360 10.32176 5.908278 
1 1 1  -16   11   11 o  193.952   1.9539  375.189   5.3044  392.694   11.726  360.729   9.6860  198.054   2.9603  189.850   2.5510 8.204330 3.907748 
1 1 1  -16   11   12 o  149.852   1.6069  223.949   3.3793  235.272   7.3851  214.398   6.2300  153.325   2.4083  146.378   2.1281 6.947113 3.213806 
1 1 1  -16   11   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   11   14 o   20.166   2.2130   4.1942   0.6003   5.3760   1.2257   3.0597   1.1766   23.174   2.6446   17.157   3.5491 6.016760 4.426075 
1 1 1  -16   11   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   11   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   11   17 o  119.836   1.5230  141.886   2.5481  165.866   5.8122  123.166   4.5373  128.732   2.2575  110.939   2.0450 17.79231 3.046005 
1 1 1  -16   11   18 o  262.940   3.0450  701.656   11.059  766.589   20.377  624.593   24.183  276.517   3.6845  249.362   4.8489 27.15497 6.089962 
1 1 1  -16   11   19 o  118.342   1.8584  146.389   2.8477  170.152   4.8875  113.215   6.8229  130.395   1.8741  106.289   3.2096 24.10555 3.716704 
1 1 1  -16   11   20 o   94.529   1.6405   91.047   2.1379  112.973   4.2363   68.708   4.3162  106.236   1.9938   82.821   2.6057 23.41547 3.281007 
1 1 1  -16   11   21 o  188.379   2.5614  359.652   6.6971  392.441   12.491  321.749   14.438  197.812   3.1572  178.946   4.0343 18.86566 5.122839 
1 1 1  -16   11   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   11   23 o  102.773   1.8412  110.363   2.3738  123.187   3.8707   90.028   6.1379  110.907   1.7450   94.639   3.2428 16.26790 3.682491 
1 1 1  -16   11   24 o   76.279   1.5010   59.443   1.4904   63.329   2.4730   53.548   3.7509   79.523   1.5549   73.035   2.5679 6.488129 3.001938 
1 1 1  -16   11   25 o   15.040   3.0094   2.2451   0.6074   2.0367   0.9216   2.6481   1.7818   13.938   3.3439   16.143   5.0045 -2.205108 6.018851 
1 1 1  -16   11   26 o   87.804   1.3902   77.298   1.7251   74.751   3.3577   79.989   3.5482   86.321   1.9449   89.288   1.9869 -2.966835 2.780366 
1 1 1  -16   11   27 o   39.666   1.4620   15.858   0.8128   18.828   1.6681   13.034   1.5852   43.313   1.9256   36.018   2.2005 7.294952 2.924051 
1 1 1  -16   11   28 o   90.948   1.3370   82.598   1.7081   76.336   3.1427   90.053   3.7417   87.209   1.8018   94.686   1.9758 -7.476303 2.674024 
1 1 1  -16   11   29 o   19.508   2.6847   4.0450   0.6762   4.4114   1.1274   3.4959   1.6896   20.907   2.6963   18.108   4.6434 2.798740 5.369431 
1 1 1  -16   11   30 o   70.196   1.4198   49.706   1.3992   58.153   2.8692   41.666   2.7310   76.058   1.8862   64.334   2.1225 11.72340 2.839525 
1 1 1  -16   11   31 o   23.778   2.2782   6.1019   0.6922   7.6646   1.2749   4.2455   1.5145   27.551   2.3137   20.005   3.9252 7.545681 4.556355 
1 1 1  -16   11   32 o   54.625   1.3405   30.155   1.0314   33.282   2.0644   27.034   2.0613   57.485   1.7956   51.766   1.9910 5.718704 2.681076 
1 1 1  -16   11   33 o   25.411   2.4116   6.6238   0.8579   5.2931   1.5913   8.1807   1.8616   22.632   3.5156   28.190   3.3020 -5.557926 4.823104 
1 1 1  -16   11   34 o   24.719   2.4470   6.5097   0.7912   5.7446   1.8340   7.0902   1.3916   23.084   4.1208   26.354   2.6402 -3.270109 4.894056 
1 1 1  -16   11   35 o   81.890   1.5008   68.136   1.7364   64.226   3.4529   72.091   3.4929   79.496   2.1718   84.284   2.0721 -4.787132 3.001676 
1 1 1  -16   11   36 o   47.645   1.6851   23.260   1.1264   23.630   2.1135   22.837   2.4115   48.134   2.1955   47.156   2.5570 0.9778976 3.370204 
1 1 1  -16   11   37 o   25.564   2.2663   6.8365   0.8114   5.4866   1.5237   8.3743   1.7357   22.821   3.3384   28.307   3.0659 -5.485794 4.532616 
1 1 1  -16   11   38 o   57.386   1.4376   33.652   1.1665   32.747   2.3163   34.569   2.3501   56.602   2.0461   58.171   2.0200 -1.569042 2.875223 
1 1 1  -16   11   39 o   60.872   1.5075   37.996   1.2947   34.609   2.4668   41.736   2.7249   58.030   2.1255   63.715   2.1383 -5.685055 3.014988 
1 1 1  -16   11   40 o   13.710   3.6111   1.9615   0.9552   2.4484   1.6742   1.3148   2.2241   14.508   4.8781   12.912   5.3258 1.595362 7.222161 
1 1 1  -16   11   41 o   23.809   2.9026   6.5561   0.9348   5.4682   1.9446   7.5633   1.8002   21.306   4.6901   26.311   3.4209 -5.005419 5.805195 
1 1 1  -16   11   42 o   16.161   4.6394   3.3621   1.6789   1.8708   3.1672   5.0442   3.5727   14.176   6.1194   18.147   6.9749 -3.971359 9.278749 
1 1 1  -16   12    1 o  109.277   1.4235  119.360   2.1981  123.980   4.5404  115.025   4.2609  111.325   2.0393  107.230   1.9868 4.094719 2.847087 
1 1 1  -16   12    2 o  456.011   4.1217  2086.08   26.568  2183.17   53.680  1990.95   52.602  466.534   5.7531  445.488   5.9038 21.04684 8.243374 
1 1 1  -16   12    3 o  131.105   1.5168  170.848   2.7921  155.790   5.1179  188.925   6.1440  124.791   2.0506  137.418   2.2355 -12.62640 3.033561 
1 1 1  -16   12    4 o   65.336   1.1316   42.391   1.0384   49.748   2.2702   36.188   1.9139   70.523   1.6095   60.149   1.5909 10.37417 2.263107 
1 1 1  -16   12    5 o   75.421   1.2976   56.704   1.3778   53.339   2.5743   60.580   2.9645   73.022   1.7627   77.819   1.9047 -4.796623 2.595213 
1 1 1  -16   12    6 o  107.964   1.3342  115.563   2.0197  132.243   4.4943  101.950   3.6680  114.974   1.9545  100.953   1.8167 14.02103 2.668401 
1 1 1  -16   12    7 f  206.997   2.3711  424.135   6.0720  445.569   17.520  412.766   9.2928  210.885   4.1538  203.108   2.2876 7.777237 4.742106 
1 1 1  -16   12    8 o  146.759   1.9851  213.005   3.6068  224.339   10.405  206.991   5.5204  149.677   3.4758  143.842   1.9189 5.834930 3.970293 
1 1 1  -16   12    9 o  374.276   4.0462  1397.29   18.367  1434.79   54.178  1378.06   27.786  377.637   7.1733  370.914   3.7456 6.723724 8.092303 
1 1 1  -16   12   10 o  109.491   1.9232  120.564   2.6521  117.928   7.2714  122.078   4.1748  108.518   3.3503  110.464   1.8897 -1.945930 3.846495 
1 1 1  -16   12   11 o  174.081   1.9407  303.399   4.7703  301.646   9.8365  305.049   9.2621  173.587   2.8333  174.575   2.6528 -0.9881287 3.881341 
1 1 1  -16   12   12 o  215.521   3.1116  465.128   13.412  465.128   13.412  ?   ?   215.521   3.1116  ?   ?       ?      ? 
1 1 1  -16   12   13 o  302.687   2.8630  902.611   11.962  1047.92   28.508  797.561   20.610  323.245   4.4097  282.129   3.6526 41.11548 5.725963 
1 1 1  -16   12   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   12   15 o  152.108   1.9654  229.523   4.1786  256.177   9.4280  208.306   7.5049  159.957   2.9470  144.259   2.6012 15.69809 3.930785 
1 1 1  -16   12   16 o   38.134   1.6442   15.077   0.8295   11.846   1.9169   17.541   1.4623   34.396   2.7865   41.872   1.7461 -7.475796 3.288435 
1 1 1  -16   12   17 o  188.173   1.9929  347.538   5.2012  426.135   12.263  289.652   9.0317  206.264   2.9727  170.082   2.6551 36.18166 3.985816 
1 1 1  -16   12   18 f  204.730   2.5651  429.536   7.1918  511.982   13.630  337.447   15.225  226.070   3.0146  183.390   4.1509 42.68047 5.130150 
1 1 1  -16   12   19 f   63.810   1.6444   40.657   1.2229   40.458   1.8033   41.076   3.8001   63.593   1.4178   64.028   2.9675 -0.4355278 3.288801 
1 1 1  -16   12   20 o  101.427   1.8129  105.275   2.4838  148.424   5.2070   65.919   4.7493  121.756   2.1383   81.099   2.9281 40.65700 3.625762 
1 1 1  -16   12   21 o   44.394   1.8207   19.698   1.0882   19.470   1.8371   20.029   2.6696   44.095   2.0831   44.692   2.9866 -0.5965958 3.641310 
1 1 1  -16   12   22 o  124.707   2.1158  157.450   3.5112  163.019   5.9228  149.342   8.6231  127.533   2.3221  121.882   3.5375 5.651031 4.231538 
1 1 1  -16   12   23 o   96.422   1.8708   94.372   2.4817  102.199   4.5128   84.809   5.5142  100.964   2.2348   91.880   3.0008 9.084740 3.741554 
1 1 1  -16   12   24 o   59.166   1.4688   36.282   1.1458   41.497   1.9937   29.236   2.6941   64.368   1.5487   53.963   2.4963 10.40539 2.937661 
1 1 1  -16   12   25 o   71.408   1.4961   52.460   1.4104   57.932   2.4177   44.799   3.3853   76.042   1.5897   66.774   2.5349 9.267914 2.992137 
1 1 1  -16   12   26 o   44.911   1.7115   19.834   1.0415   17.768   1.7326   22.948   2.6112   42.074   2.0590   47.747   2.7344 -5.673031 3.422904 
1 1 1  -16   12   27 o   51.367   1.4320   26.510   1.0348   22.595   1.9999   30.708   2.1443   47.426   2.1084   55.309   1.9384 -7.882313 2.864079 
1 1 1  -16   12   28 o  116.320   1.5897  134.954   2.5638  145.978   5.9259  126.548   4.5189  120.406   2.4608  112.234   2.0132 8.171669 3.179369 
1 1 1  -16   12   29 o   47.055   1.5260   22.274   1.0150   21.237   1.9968   23.347   2.0644   45.939   2.1733   48.171   2.1427 -2.232811 3.052006 
1 1 1  -16   12   30 o   45.941   1.4388   21.240   0.9162   21.240   1.6435   21.240   2.0705   45.974   1.7874   45.908   2.2551 0.6625748E-01 2.877569 
1 1 1  -16   12   31 o   64.575   1.4362   41.989   1.3106   44.105   2.7003   39.994   2.5467   66.152   2.0410   62.999   2.0212 3.153149 2.872443 
1 1 1  -16   12   32 o   20.042   2.5305   4.2589   0.6904   5.2593   1.3793   3.2563   1.3824   22.694   3.0390   17.391   4.0469 5.302622 5.060905 
1 1 1  -16   12   33 o   59.036   1.4310   34.499   1.1699   42.612   2.7771   28.594   2.0214   64.865   2.1407   53.207   1.8996 11.65805 2.861959 
1 1 1  -16   12   34 o   55.674   1.4284   31.385   1.1242   30.035   2.2211   32.769   2.2764   54.455   2.0394   56.893   2.0006 -2.438156 2.856791 
1 1 1  -16   12   35 o   22.608   2.8073   5.7486   0.8145   7.0318   1.4408   4.0796   1.8739   26.168   2.7529   19.049   4.8934 7.118952 5.614612 
1 1 1  -16   12   36 o   32.312   1.7119   10.584   0.7733   8.4941   1.4008   13.160   1.7265   28.785   2.4333   35.838   2.4087 -7.053513 3.423830 
1 1 1  -16   12   37 o   61.363   1.5744   38.010   1.3375   34.059   2.3286   43.343   3.1427   57.799   2.0144   64.927   2.4201 -7.128124 3.148768 
1 1 1  -16   12   38 o   39.315   1.7854   16.049   0.9655   16.377   1.7172   15.627   2.2057   39.961   2.1487   38.670   2.8519 1.290642 3.570764 
1 1 1  -16   12   39 o   44.459   1.8260   20.356   1.1298   18.235   1.9968   23.120   2.6020   41.960   2.3794   46.959   2.7705 -4.999245 3.652024 
1 1 1  -16   12   40 o   33.731   1.7881   11.841   0.8508   10.829   1.6159   12.967   1.7971   32.224   2.5072   35.237   2.5500 -3.013161 3.576149 
1 1 1  -16   12   41 o   9.8493   3.0478   0.0715   0.8156   0.5284   1.6282  -0.3871   1.6343   10.492   4.4538   9.2067   4.1618 1.285146 6.095635 
1 1 1  -16   13    1 o  355.797   3.2303  1269.04   16.231  1282.18   31.608  1255.17   33.362  357.715   4.4180  353.879   4.7137 3.836792 6.460514 
1 1 1  -16   13    2 o  208.209   2.1663  433.783   6.3759  425.275   12.478  442.672   13.038  206.125   3.0269  210.294   3.0998 -4.168930 4.332579 
1 1 1  -16   13    3 o  202.493   2.0743  410.764   5.9300  422.925   11.609  398.066   12.122  205.566   2.8237  199.420   3.0393 6.145920 4.148581 
1 1 1  -16   13    4 o  508.110   4.4435  2592.54   31.930  2595.49   63.898  2589.61   63.821  508.397   6.2842  507.822   6.2838 0.5757446 8.886910 
1 1 1  -16   13    5 o   62.488   1.0658   39.044   0.9401   35.463   1.8309   42.824   1.9323   59.543   1.5375   65.432   1.4766 -5.888741 2.131670 
1 1 1  -16   13    6 o  143.155   2.0658  207.564   4.0258  189.238   9.2621  221.654   7.1209  137.477   3.3686  148.833   2.3922 -11.35600 4.131613 
1 1 1  -16   13    7 o  101.271   1.9181  103.445   2.4913   99.490   6.5894  105.849   4.0059   99.682   3.3052  102.860   1.9472 -3.178261 3.836173 
1 1 1  -16   13    8 o  321.924   3.3310  1049.35   14.010  993.779   35.651  1085.33   23.080  314.644   5.6652  329.203   3.5054 -14.55902 6.662026 
1 1 1  -16   13    9 o  195.575   2.7371  364.958   5.7560  428.237   20.791  340.734   7.9595  206.613   5.0314  184.536   2.1566 22.07693 5.474173 
1 1 1  -16   13   10 o  175.676   2.3167  296.137   4.9996  352.908   15.139  268.142   7.4650  187.657   4.0336  163.695   2.2801 23.96295 4.633490 
1 1 1  -16   13   11 o  195.081   1.9328  378.074   5.2622  411.893   11.895  351.243   9.4372  202.830   2.9322  187.332   2.5188 15.49815 3.865532 
1 1 1  -16   13   12 o   62.301   1.9798   38.836   2.4668   38.836   2.4668  ?   ?    62.301   1.9798  ?   ?       ?      ? 
1 1 1  -16   13   13 o  232.853   3.3800  543.141   15.741  543.141   15.741  ?   ?   232.853   3.3800  ?   ?       ?      ? 
1 1 1  -16   13   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   13   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   13   16 o  185.616   2.1524  345.823   5.6325  367.933   11.081  322.965   11.455  191.677   2.8905  179.554   3.1900 12.12300 4.304728 
1 1 1  -16   13   17 o  105.847   1.5938  112.682   2.3691  123.055   4.6141  101.735   4.8691  110.885   2.0806  100.809   2.4150 10.07639 3.187674 
1 1 1  -16   13   18 o   68.813   1.6601   48.395   1.5383   53.616   2.7156   41.573   3.5482   73.197   1.8550   64.428   2.7536 8.769196 3.320140 
1 1 1  -16   13   19 o  215.278   2.9614  468.228   8.8612  593.473   18.472  352.751   17.031  243.198   3.7977  187.359   4.5451 55.83908 5.922863 
1 1 1  -16   13   20 o  173.447   2.4556  306.709   5.8883  369.432   11.514  241.057   12.051  191.964   2.9990  154.931   3.8893 37.03271 4.911247 
1 1 1  -16   13   21 o   54.177   2.1179   28.858   1.5913   38.062   3.7048   21.928   2.7894   61.598   3.0073   46.755   2.9829 14.84282 4.235747 
1 1 1  -16   13   22 f   12.930   2.4557   1.2189   0.6391   3.3853   1.1428  -1.5299   1.4500   18.074   3.2824   7.7867   3.6535 10.28748 4.911439 
1 1 1  -16   13   23 o   84.947   1.6446   74.048   1.8530   81.374   3.1887   63.885   4.4237   90.132   1.7689   79.763   2.7730 10.36856 3.289181 
1 1 1  -16   13   24 o   67.977   1.3952   47.278   1.2686   51.785   2.2057   41.177   2.9860   71.903   1.5338   64.050   2.3310 7.853691 2.790345 
1 1 1  -16   13   25 o   75.896   1.5452   56.919   1.5447   53.794   2.4975   61.987   4.0489   73.262   1.7045   78.530   2.5779 -5.268021 3.090492 
1 1 1  -16   13   26 o   59.645   1.5916   36.774   1.2880   47.229   2.5190   25.836   2.6358   68.618   1.8356   50.673   2.6008 17.94531 3.183286 
1 1 1  -16   13   27 o   80.429   1.2665   64.918   1.4391   65.166   2.8078   64.656   2.9522   80.594   1.7419   80.263   1.8391 0.3309250 2.533086 
1 1 1  -16   13   28 f   59.187   1.3193   35.136   1.1033   37.359   2.2794   33.052   2.1381   60.999   1.8684   57.376   1.8633 3.623173 2.638694 
1 1 1  -16   13   29 o   62.539   1.4712   39.236   1.2978   36.145   2.4607   42.685   2.7464   59.945   2.0524   65.133   2.1083 -5.187572 2.942327 
1 1 1  -16   13   30 o   52.373   1.4344   27.632   1.0612   28.511   2.0920   26.726   2.1535   53.230   1.9651   51.516   2.0901 1.714039 2.868821 
1 1 1  -16   13   31 f  101.300   1.5054  103.498   2.1553  105.075   4.4175  101.996   4.2086  102.038   2.1646  100.563   2.0925 1.475731 3.010720 
1 1 1  -16   13   32 o   47.401   1.5070   22.714   1.0099   22.057   2.0183   23.372   2.0214   46.708   2.1606   48.094   2.1015 -1.386139 3.014021 
1 1 1  -16   13   33 o   73.817   1.4194   55.115   1.4814   55.797   2.9368   54.420   2.9891   74.290   1.9766   73.343   2.0377 0.9469604 2.838880 
1 1 1  -16   13   34 o   44.129   1.4436   19.539   0.8905   17.510   1.5974   22.094   2.0122   41.601   1.9200   46.658   2.1563 -5.057434 2.887178 
1 1 1  -16   13   35 o   15.679   3.0948   2.5301   0.7873   0.8172   1.4561   4.5466   1.7142   11.072   4.4023   20.285   4.3508 -9.212666 6.189515 
1 1 1  -16   13   36 f   15.469   3.5327   2.6157   0.9058   1.8309   1.8801   3.3454   1.7480   13.792   5.1198   17.147   4.8690 -3.355676 7.065410 
1 1 1  -16   13   37 o   10.508   3.3074  -0.3538   0.9952  -0.3994   1.9661  -0.3072   2.0152   10.388   4.6350   10.627   4.7193 -0.2385874 6.614735 
1 1 1  -16   13   38 o   16.281   3.6017   3.0672   0.9030   3.6342   2.0982   2.6388   1.5852   17.407   5.4376   15.156   4.7247 2.251144 7.203468 
1 1 1  -16   13   39 o   54.005   1.6772   30.339   1.2683   28.957   2.7064   31.559   2.3869   52.676   2.5689   55.334   2.1569 -2.657696 3.354323 
1 1 1  -16   13   40 f   10.351   3.0826  -0.1368   0.8463   1.7080   1.7695  -1.8278   1.6220   12.972   4.9309   7.7291   3.7009 5.242856 6.165297 
1 1 1  -16   13   41 o   52.983   1.6031   29.244   1.1982   28.837   2.4822   29.623   2.3163   52.536   2.3624   53.429   2.1676 -0.8929138 3.206138 
1 1 1  -16   14    1 f   86.771   1.2404   75.305   1.5218   74.468   2.9952   76.170   3.0935   86.281   1.7357   87.260   1.7726 -0.9797287 2.480878 
1 1 1  -16   14    2 o  257.590   3.4997  664.421   18.030  664.421   18.030  ?   ?   257.590   3.4997  ?   ?       ?      ? 
1 1 1  -16   14    3 o   73.152   1.0694   53.466   1.1028   52.276   2.0951   54.789   2.3286   72.294   1.4490   74.009   1.5732 -1.715637 2.138804 
1 1 1  -16   14    4 o  127.556   1.5268  161.273   2.7251  144.756   4.9091  181.884   6.1256  120.286   2.0406  134.825   2.2717 -14.53895 3.053586 
1 1 1  -16   14    5 o  185.414   1.9199  340.483   4.9816  391.661   11.213  299.569   8.9641  197.814   2.8342  173.015   2.5906 24.79939 3.839733 
1 1 1  -16   14    6 o   39.378   1.8378   16.058   0.8704   13.867   2.4545   17.262   1.3486   37.215   3.2978   41.541   1.6232 -4.325775 3.675625 
1 1 1  -16   14    7 o  167.716   2.0806  274.180   4.2700  306.014   12.761  258.171   6.4174  174.793   3.6503  160.638   1.9975 14.15431 4.161119 
1 1 1  -16   14    8 o  194.473   2.4314  370.860   5.6174  402.527   17.378  355.734   8.3005  200.395   4.3360  188.552   2.2011 11.84280 4.862713 
1 1 1  -16   14    9 o  187.407   2.3495  342.080   5.2903  381.828   16.242  322.879   7.8459  195.182   4.1606  179.632   2.1839 15.54988 4.698966 
1 1 1  -16   14   10 o  105.766   1.8294  107.578   2.4103  127.605   7.1332   97.358   3.6403  112.884   3.1595   98.647   1.8451 14.23752 3.658823 
1 1 1  -16   14   11 o  112.872   1.4431  123.936   2.2239  152.144   5.5357  104.995   3.7171  123.301   2.2448  102.442   1.8142 20.85895 2.886282 
1 1 1  -16   14   12 o  320.764   2.8894  1024.73   13.023  1147.22   28.542  921.931   23.952  338.252   4.2190  303.276   3.9489 34.97598 5.778786 
1 1 1  -16   14   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   14   14 o  184.786   3.9151   0.0000   0.0000  ?   ?   342.202   14.469  ?   ?   184.786   3.9151      ?      ? 
1 1 1  -16   14   15 o   98.929   1.5152   98.136   2.1135   92.366   4.3131  103.680   4.1441   96.068   2.2448  101.789   2.0356 -5.721283 3.030348 
1 1 1  -16   14   16 o  117.521   1.6489  137.717   2.7300  149.772   5.8552  127.187   5.1149  122.317   2.3935  112.724   2.2688 9.593300 3.297861 
1 1 1  -16   14   17 o  156.672   1.9833  243.647   4.3592  283.788   9.6553  210.607   7.9473  168.326   2.8680  145.018   2.7401 23.30843 3.966582 
1 1 1  -16   14   18 o  146.828   2.1381  218.664   4.3494  244.463   8.1715  189.306   9.2989  156.238   2.6151  137.419   3.3834 18.81926 4.276246 
1 1 1  -16   14   19 o  112.147   1.6547  128.797   2.4401  140.022   4.1318  112.607   5.9597  118.285   1.7466  106.009   2.8109 12.27522 3.309345 
1 1 1  -16   14   20 o  161.061   2.2856  263.060   5.0950  335.358   10.472  194.559   9.9226  182.903   2.8628  139.219   3.5636 43.68367 4.571153 
1 1 1  -16   14   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   14   22 o   58.685   1.5038   34.272   1.2120   48.442   2.7279   22.942   2.1811   69.535   1.9616   47.836   2.2798 21.69838 3.007510 
1 1 1  -16   14   23 o  217.363   2.6821  490.578   7.7544  559.782   13.649  399.535   17.956  236.022   2.8914  198.703   4.5182 37.31870 5.364234 
1 1 1  -16   14   24 o   31.370   1.8099   9.9031   0.7839   10.018   1.3978   9.7567   1.7848   31.596   2.2119   31.145   2.8654 0.4512367 3.619835 
1 1 1  -16   14   25 o   37.220   1.7386   14.491   0.8554   17.384   1.5329   10.838   1.9354   41.636   1.8409   32.803   2.9499 8.833031 3.477196 
1 1 1  -16   14   26 o   16.143   2.8570   2.5646   0.5964   1.9907   0.9155   3.6372   1.7111   13.762   3.3523   18.523   4.6274 -4.760503 5.714080 
1 1 1  -16   14   27 o   93.076   1.6080   87.985   2.0241   92.366   3.5174   82.047   4.7677   95.926   1.8334   90.226   2.6421 5.699715 3.215917 
1 1 1  -16   14   28 o   63.386   1.2643   40.415   1.1297   44.240   2.2641   36.606   2.2548   66.396   1.7050   60.376   1.8673 6.020767 2.528609 
1 1 1  -16   14   29 o   36.576   1.7459   13.489   0.9018   14.638   1.8524   12.399   1.7572   38.098   2.4311   35.053   2.5064 3.044521 3.491783 
1 1 1  -16   14   30 o   57.590   1.4784   33.525   1.1953   28.232   2.3439   39.033   2.4392   52.909   2.2150   62.270   1.9585 -9.360558 2.956737 
1 1 1  -16   14   31 o   58.353   1.3258   33.841   1.0690   30.726   1.8555   38.074   2.5221   55.269   1.6786   61.436   2.0526 -6.166378 2.651596 
1 1 1  -16   14   32 o   54.039   1.5615   29.358   1.1838   35.377   2.5805   24.256   2.1873   59.129   2.1821   48.948   2.2343 10.18160 3.123048 
1 1 1  -16   14   33 o   29.539   2.0004   8.9081   0.8331   7.8858   1.5944   10.027   1.7449   27.758   2.8719   31.321   2.7855 -3.563705 4.000864 
1 1 1  -16   14   34 o   31.309   1.9615   10.110   0.8602   11.683   1.7203   8.5371   1.7203   33.821   2.5433   28.797   2.9870 5.023684 3.923043 
1 1 1  -16   14   35 o   11.495   3.2280   0.8145   0.7899   0.1905   1.4561   1.5544   1.7265   9.8978   4.2071   13.092   4.8971 -3.194397 6.456098 
1 1 1  -16   14   36 o   45.627   1.5925   21.215   1.0222   24.745   2.1780   18.094   1.9261   49.208   2.2131   42.046   2.2905 7.161530 3.185000 
1 1 1  -16   14   37 o   15.356   3.4253   2.6241   0.8354   2.9706   1.4162   2.1258   2.0367   16.237   4.2943   14.474   5.3376 1.763406 6.850640 
1 1 1  -16   14   38 o   38.911   1.7481   15.648   0.9582   17.876   2.0214   13.640   1.8217   41.560   2.4319   36.263   2.5118 5.297905 3.496158 
1 1 1  -16   14   39 o   35.441   1.9418   13.179   0.9701   12.051   1.8278   14.454   2.0675   33.861   2.6990   37.020   2.7924 -3.158413 3.883549 
1 1 1  -16   14   40 f   17.543   3.7328   3.8560   1.0267   3.0720   2.2026   4.5404   1.9231   15.821   5.5782   19.266   4.9618 -3.445373 7.465644 
1 1 1  -16   14   41 o   16.964   4.2320   3.6762   1.3575   4.7155   2.2180   2.0367   3.4990   19.057   5.5086   14.872   6.4261 4.184326 8.464064 
1 1 1  -16   15    1 o  114.236   1.4145  130.153   2.2785  144.685   4.8261  117.157   4.3162  120.257   2.0066  108.214   1.9943 12.04295 2.829040 
1 1 1  -16   15    2 o  172.503   1.9043  294.446   4.5860  261.556   8.1777  336.442   10.442  161.667   2.5292  183.338   2.8477 -21.67050 3.808663 
1 1 1  -16   15    3 o  114.012   1.3850  130.012   2.2308  121.037   4.3684  139.380   4.5588  109.992   1.9858  118.034   1.9312 -8.042076 2.769968 
1 1 1  -16   15    4 f  174.627   1.8739  305.391   4.6184  310.815   8.9672  299.630   9.5232  176.233   2.5441  173.021   2.7520 3.211227 3.747831 
1 1 1  -16   15    5 f  111.926   1.3239  121.867   2.0313  101.533   3.4191  151.628   5.0043  100.746   1.6969  123.107   2.0325 -22.36072 2.647743 
1 1 1  -16   15    6 o  138.815   2.3514  179.144   3.6092  229.533   12.905  159.581   5.0104  151.334   4.2639  126.295   1.9836 25.03957 4.702714 
1 1 1  -16   15    7 o  225.782   2.5407  507.157   7.3353  524.107   19.962  497.310   11.597  228.656   4.3650  222.908   2.6012 5.747833 5.081338 
1 1 1  -16   15    8 o  151.255   2.1187  221.153   4.1906  264.797   11.437  195.914   6.6140  162.592   3.5171  139.917   2.3635 22.67509 4.237486 
1 1 1  -16   15    9 o  192.180   2.5321  359.580   5.8323  402.272   17.980  339.084   8.6323  200.288   4.4886  184.072   2.3448 16.21545 5.064197 
1 1 1  -16   15   10 o  103.561   1.8832  109.098   2.5452   99.732   6.4113  115.264   4.2209   99.791   3.2123  107.331   1.9663 -7.539742 3.766356 
1 1 1  -16   15   11 o   78.881   1.7467   0.0000   0.0000  ?   ?    62.251   2.7556  ?   ?    78.881   1.7467      ?      ? 
1 1 1  -16   15   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   15   13 o   52.342   2.2861   25.897   1.5841   35.697   4.3407   20.266   2.4945   59.691   3.6360   44.993   2.7720 14.69773 4.572154 
1 1 1  -16   15   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   15   15 o  208.144   2.2387  433.770   6.5866  452.275   13.489  416.111   12.872  212.479   3.1742  203.809   3.1578 8.669922 4.477415 
1 1 1  -16   15   16 o  319.223   3.1124  1021.14   14.030  1080.90   29.307  966.257   26.914  328.151   4.4654  310.295   4.3368 17.85608 6.224795 
1 1 1  -16   15   17 o  139.931   1.7103  194.209   3.3563  228.360   7.4465  166.186   6.1102  151.023   2.4654  128.840   2.3712 22.18318 3.420641 
1 1 1  -16   15   18 o   99.247   1.6584   99.315   2.2940  122.244   4.7094   77.537   4.4728  110.505   2.1308   87.989   2.5417 22.51659 3.316740 
1 1 1  -16   15   19 o   84.689   1.5107   72.064   1.6806   72.960   2.7648   70.674   4.2854   85.386   1.6190   83.993   2.5511 1.393089 3.021455 
1 1 1  -16   15   20 o  101.919   1.7556  104.774   2.3464  107.228   3.8676  100.989   5.9658  103.491   1.8686  100.347   2.9726 3.144554 3.511123 
1 1 1  -16   15   21 o   31.811   1.6540   10.223   0.7148   10.651   1.2472   9.6491   1.6742   32.609   1.9124   31.013   2.6992 1.595821 3.308060 
1 1 1  -16   15   22 o   71.993   1.4171   53.760   1.3669   64.788   2.5037   40.498   3.0106   80.441   1.5562   63.545   2.3688 16.89512 2.834282 
1 1 1  -16   15   23 o   69.998   1.4554   48.661   1.3270   47.143   2.1320   51.164   3.5144   68.607   1.5538   71.389   2.4614 -2.782005 2.910797 
1 1 1  -16   15   24 o   37.497   1.7188   14.824   0.8358   17.784   1.4623   10.875   1.9507   42.124   1.7357   32.871   2.9673 9.253460 3.437614 
1 1 1  -16   15   25 o   8.2943   2.7053  -1.9700   0.7577  -3.6035   1.3578   0.0922   1.7142   5.7815   2.8839   10.807   4.5779 -5.025553 5.410562 
1 1 1  -16   15   26 o   67.403   1.4426   46.717   1.3135   53.152   2.3624   38.658   2.9583   72.809   1.6223   61.998   2.3858 10.81065 2.885142 
1 1 1  -16   15   27 o   28.166   2.3137   8.2661   0.7988   8.8535   1.2564   7.2407   2.1934   29.679   2.1167   26.652   4.1149 3.026896 4.627398 
1 1 1  -16   15   28 o   56.646   1.5761   33.492   1.1086   36.738   1.7787   28.121   2.9430   60.527   1.4693   52.764   2.7888 7.763386 3.152211 
1 1 1  -16   15   29 o   49.151   1.3087   24.304   0.9085   25.433   1.8033   23.157   1.8309   50.311   1.7921   47.991   1.9075 2.319492 2.617340 
1 1 1  -16   15   30 o   96.864   1.4150   93.958   1.9280  106.789   4.1841   82.993   3.5758  102.950   2.0321   90.778   1.9695 12.17139 2.829912 
1 1 1  -16   15   31 f   66.412   1.3685   44.320   1.2786   47.078   2.7617   41.942   2.3808   68.305   2.0216   64.519   1.8450 3.785233 2.736984 
1 1 1  -16   15   32 o   52.916   1.4762   28.221   1.1009   25.332   2.0736   31.491   2.3470   50.044   2.0718   55.788   2.1035 -5.743603 2.952446 
1 1 1  -16   15   33 o   42.411   1.4574   18.230   0.8710   18.601   1.6742   17.827   1.8155   42.888   1.9519   41.933   2.1648 0.9555893 2.914836 
1 1 1  -16   15   34 o   67.942   1.4594   46.799   1.4005   43.288   2.7249   50.513   2.8815   65.311   2.0861   70.573   2.0415 -5.262215 2.918828 
1 1 1  -16   15   35 o   57.642   1.6827   33.953   1.3685   37.663   2.8355   30.493   2.6450   60.706   2.3354   54.578   2.4231 6.128204 3.365350 
1 1 1  -16   15   36 o   73.369   1.6407   55.228   1.6859   55.689   3.1334   54.691   3.6495   73.849   2.1215   72.889   2.5035 0.9602280 3.281490 
1 1 1  -16   15   37 o   17.512   3.3110   3.5009   0.8787   2.0797   1.7111   5.0012   1.8063   13.998   4.9185   21.025   4.4340 -7.026649 6.622082 
1 1 1  -16   15   38 o   13.172   2.9877   1.5807   0.7438   3.4283   1.5237  -0.1812   1.4531   17.217   4.4064   9.1272   4.0361 8.090093 5.975471 
1 1 1  -16   15   39 o   22.348   3.0060   5.7333   0.9266   5.1917   1.8893   6.2546   1.8186   20.910   4.6400   23.786   3.8229 -2.876261 6.012016 
1 1 1  -16   15   40 o   22.238   3.2962   6.2695   0.9945   8.0701   1.7142   3.7816   2.3685   27.383   3.1300   17.094   5.8020 10.28929 6.592451 
1 1 1  -16   15   41 o   38.842   2.8760   17.300   1.5223   16.325   3.4744   18.060   2.7095   37.074   4.6858   40.610   3.3360 -3.535629 5.752050 
1 1 1  -16   16    1 o  154.012   1.7030  237.304   3.7083  242.233   7.5510  232.547   7.2868  155.582   2.4267  152.441   2.3900 3.140656 3.406025 
1 1 1  -16   16    2 o   96.265   1.3131   92.370   1.7806   81.027   3.3577  105.176   3.7908   89.996   1.8655  102.534   1.8486 -12.53806 2.626260 
1 1 1  -16   16    3 o  195.576   2.0323  382.877   5.6208  385.566   11.314  380.221   11.170  196.258   2.8825  194.894   2.8656 1.363998 4.064525 
1 1 1  -16   16    4 o   37.914   1.2436   13.918   0.6269   7.7445   1.0506   23.052   1.5544   27.823   1.8881   48.005   1.6190 -20.18216 2.487179 
1 1 1  -16   16    5 o  442.198   4.8441  1961.71   28.732  1996.17   71.046  1938.32   48.243  444.978   7.9831  439.419   5.4894 5.559479 9.688296 
1 1 1  -16   16    6 o  272.940   2.9092  741.450   10.054  765.898   27.808  727.606   15.747  276.290   5.0323  269.591   2.9205 6.699219 5.818424 
1 1 1  -16   16    7 o  127.984   1.9581  168.215   3.1077  149.499   8.4511  179.100   4.9152  122.171   3.4587  133.798   1.8368 -11.62711 3.916185 
1 1 1  -16   16    8 o   62.539   1.6144   37.967   1.1078   42.099   3.8369   36.290   1.5575   64.844   2.9586   60.234   1.2929 4.609974 3.228751 
1 1 1  -16   16    9 o   95.593   1.7157   87.539   1.8443  101.941   6.2792   81.549   2.6112  100.895   3.1117   90.291   1.4460 10.60381 3.431302 
1 1 1  -16   16   10 o   70.315   1.5833   48.490   1.4040   53.127   3.9813   45.963   2.1688   72.847   2.7326   67.783   1.5998 5.064255 3.166507 
1 1 1  -16   16   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   16   12 o  103.282   2.0702   0.0000   0.0000  ?   ?   106.737   4.2762  ?   ?   103.282   2.0702      ?      ? 
1 1 1  -16   16   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   16   14 o   71.073   1.3483   50.768   1.3341   48.280   2.9184   52.863   2.4576   69.457   2.1009   72.689   1.6905 -3.231834 2.696537 
1 1 1  -16   16   15 o  200.992   2.1335  404.696   6.0633  395.781   12.107  413.641   12.147  198.771   3.0454  203.214   2.9886 -4.441986 4.266900 
1 1 1  -16   16   16 o  172.693   1.9696  296.719   4.7768  329.610   10.503  269.282   8.7613  181.403   2.8950  163.984   2.6714 17.41927 3.939201 
1 1 1  -16   16   17 o   66.453   1.2892   43.697   1.1994   52.350   2.6880   36.726   2.1658   72.326   1.8583   60.581   1.7875 11.74534 2.578422 
1 1 1  -16   16   18 o  192.792   2.3850  373.042   6.4603  438.635   13.431  312.250   12.448  209.160   3.2106  176.425   3.5278 32.73521 4.770059 
1 1 1  -16   16   19 o   77.619   1.4816   60.272   1.6035   59.769   2.9153   60.887   3.5635   77.269   1.8865   77.969   2.2852 -0.7001724 2.963260 
1 1 1  -16   16   20 o   92.894   2.6042   0.0000   0.0000  ?   ?    86.517   4.8384  ?   ?    92.894   2.6042      ?      ? 
1 1 1  -16   16   21 o   61.725   1.3326   38.427   1.1517   42.747   2.2364   33.841   2.3747   65.335   1.7115   58.115   2.0431 7.220287 2.665221 
1 1 1  -16   16   22 o   60.265   1.4241   37.438   1.1384   42.163   1.9814   31.058   2.6757   64.891   1.5267   55.640   2.4045 9.251099 2.848249 
1 1 1  -16   16   23 o   46.134   1.3436   21.367   0.8736   22.008   1.6865   20.678   1.8125   46.859   1.7996   45.409   1.9957 1.449993 2.687245 
1 1 1  -16   16   24 o   43.647   1.5147   19.210   0.9205   20.079   1.6988   18.183   2.0091   44.746   1.8983   42.549   2.3609 2.197208 3.029445 
1 1 1  -16   16   25 o   49.031   1.5480   23.719   1.0137   22.023   1.6620   26.370   2.5989   46.861   1.7733   51.201   2.5379 -4.339634 3.096063 
1 1 1  -16   16   26 o   14.287   3.0129   2.0798   0.6546   1.6312   1.2104   2.6081   1.4254   12.825   4.1460   15.750   4.3728 -2.924945 6.025780 
1 1 1  -16   16   27 o   7.7495   2.5005  -0.9057   0.6229  -1.4746   1.2902  -0.3748   1.2042   7.1947   3.3940   8.3043   3.6730 -1.109540 5.001013 
1 1 1  -16   16   28 f   47.968   1.5639   24.102   0.9632   27.415   1.6220   19.258   2.3716   52.272   1.5515   43.663   2.7158 8.609024 3.127700 
1 1 1  -16   16   29 o   73.153   1.7648   55.009   1.7376   60.042   3.0474   48.332   4.0427   77.250   1.9724   69.056   2.9272 8.194237 3.529690 
1 1 1  -16   16   30 o   84.784   1.4546   72.412   1.7420   70.585   3.3669   74.370   3.6096   83.692   2.0115   85.876   2.1016 -2.184189 2.909125 
1 1 1  -16   16   31 o   27.735   2.1396   7.8428   0.8380   7.3421   1.6097   8.3866   1.7480   26.818   3.0012   28.653   3.0503 -1.834513 4.279170 
1 1 1  -16   16   32 o   33.306   1.9916   11.703   0.8863   13.833   1.6036   9.0716   1.9814   36.951   2.1699   29.660   3.3402 7.290356 3.983136 
1 1 1  -16   16   33 o   29.560   2.0369   8.8304   0.8353   10.214   1.9538   7.7967   1.4592   31.495   3.1018   27.626   2.6410 3.868477 4.073806 
1 1 1  -16   16   34 o   25.367   2.7411   6.8885   0.9508   7.4619   1.8278   6.2669   1.9814   26.771   3.4139   23.963   4.2895 2.808189 5.482198 
1 1 1  -16   16   35 o   36.709   1.7566   13.947   0.8993   11.474   1.8125   16.383   1.7848   33.358   2.7167   40.059   2.2278 -6.700787 3.513299 
1 1 1  -16   16   36 o   47.807   1.6948   23.659   1.0979   24.597   1.9108   22.392   2.5805   49.150   1.9438   46.464   2.7769 2.686226 3.389615 
1 1 1  -16   16   37 o   52.298   1.4682   27.626   1.0697   24.336   1.8924   31.903   2.4607   48.841   1.9373   55.756   2.2066 -6.915329 2.936368 
1 1 1  -16   16   38 o   16.632   3.4355   3.2719   0.8684   3.7325   1.4469   2.5805   2.1719   18.103   4.0920   15.162   5.5196 2.941593 6.870992 
1 1 1  -16   16   39 o   23.452   3.0018   6.1493   0.9321   5.5603   1.5698   7.0103   2.2948   22.654   3.4648   24.251   4.9028 -1.597445 6.003512 
1 1 1  -16   16   40 o   58.662   1.4232   35.039   1.1629   40.732   2.6788   30.671   2.0552   62.701   2.1362   54.623   1.8812 8.078201 2.846437 
1 1 1  -16   16   41 o   13.507   4.2573   1.0787   1.6121   0.4301   2.8877   1.8985   3.6495   12.403   5.5732   14.611   6.4371 -2.208302 8.514524 
1 1 1  -16   17    1 f  160.329   1.7941  256.476   4.0335  267.734   8.8351  247.019   7.4219  163.547   2.7011  157.111   2.3620 6.436447 3.588158 
1 1 1  -16   17    2 o  143.859   1.6651  206.129   3.3254  215.829   7.5878  198.562   5.9197  146.847   2.5836  140.871   2.1011 5.975922 3.330107 
1 1 1  -16   17    3 o  171.550   1.8185  294.957   4.4016  282.231   9.0010  307.135   8.6139  167.918   2.6802  175.183   2.4585 -7.265244 3.636994 
1 1 1  -16   17    4 o   40.992   1.1946   17.039   0.6789   13.305   1.3670   20.724   1.3486   36.467   1.8743   45.517   1.4814 -9.049397 2.389106 
1 1 1  -16   17    5 f  152.833   2.1145  239.833   3.8685  215.839   11.142  252.595   5.9259  146.771   3.7958  158.895   1.8647 -12.12407 4.229064 
1 1 1  -16   17    6 o   90.526   1.5149   81.221   1.7106   84.738   4.8630   79.313   2.6388   92.009   2.6427   89.044   1.4818 2.964371 3.029745 
1 1 1  -16   17    7 o  187.788   2.3900  346.075   5.3810  375.275   16.426  331.849   8.0026  193.471   4.2451  182.104   2.1972 11.36636 4.780016 
1 1 1  -16   17    8 o  152.988   1.8460  235.541   3.6257  229.315   9.6123  239.312   5.8214  151.319   3.1762  154.656   1.8821 -3.337723 3.691906 
1 1 1  -16   17    9 o   98.951   1.6756   97.174   1.9803  100.485   5.9904   95.539   2.9583  100.175   2.9900   97.727   1.5136 2.447388 3.351246 
1 1 1  -16   17   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   17   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   17   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   17   13 o  126.124   2.4844  159.234   6.2669  159.234   6.2669  ?   ?   126.124   2.4844  ?   ?       ?      ? 
1 1 1  -16   17   14 o   97.713   1.3879   95.612   1.9158   92.538   3.8861   98.602   3.7786   96.161   2.0206   99.266   1.9033 -3.104942 2.775834 
1 1 1  -16   17   15 o  133.505   1.5982  178.412   3.0175  180.406   6.0457  176.425   6.0242  134.250   2.2517  132.759   2.2688 1.490601 3.196493 
1 1 1  -16   17   16 o  205.083   2.1745  420.585   6.2722  434.955   13.486  408.090   11.726  208.329   3.2367  201.836   2.9048 6.493546 4.349042 
1 1 1  -16   17   17 o  226.747   2.2732  513.270   7.2532  554.078   15.686  478.169   13.492  235.074   3.3363  218.421   3.0886 16.65390 4.546463 
1 1 1  -16   17   18 o   74.363   1.5034   55.166   1.5756   60.174   3.3669   50.762   2.9614   77.521   2.1716   71.204   2.0795 6.316795 3.006704 
1 1 1  -16   17   19 o  110.685   1.6713  123.310   2.5152  126.360   4.3684  119.169   5.9290  112.340   1.9443  109.031   2.7189 3.308907 3.342576 
1 1 1  -16   17   20 o   98.580   1.5969   95.914   2.1933  122.189   5.0043   75.414   3.9045  110.414   2.2661   86.745   2.2506 23.66946 3.193809 
1 1 1  -16   17   21 o   16.544   2.5900   3.0471   0.5962   4.1841   0.9953   1.3486   1.4868   20.424   2.4367   12.664   4.5711 7.759338 5.180033 
1 1 1  -16   17   22 o   13.460   3.0262   1.7052   0.6610   0.9615   1.1981   2.6204   1.4746   11.051   4.0901   15.869   4.4612 -4.817796 6.052378 
1 1 1  -16   17   23 o   14.586   2.8338   2.1757   0.5934   1.7633   1.0414   2.7218   1.3793   13.070   3.7735   16.101   4.2288 -3.030527 5.667627 
1 1 1  -16   17   24 o   29.927   1.8278   9.3793   0.7280   11.692   1.3486   6.6662   1.5821   34.137   1.9753   25.716   3.0761 8.421120 3.655661 
1 1 1  -16   17   25 o   30.197   2.2741   10.212   0.8167   14.214   1.4991   5.4221   1.7940   37.629   1.9920   22.766   4.0888 14.86392 4.548251 
1 1 1  -16   17   26 o   30.620   2.0985   9.5959   0.8511   10.116   1.4377   8.8412   2.0859   31.714   2.2667   29.527   3.5322 2.187214 4.196948 
1 1 1  -16   17   27 o   58.392   1.4828   34.740   1.1516   36.704   1.9569   31.930   2.7986   60.488   1.6176   56.296   2.4856 4.191814 2.965583 
1 1 1  -16   17   28 o   57.078   1.4483   32.774   1.1571   32.757   2.1381   32.794   2.5221   57.090   1.8726   57.066   2.2098 0.2400970E-01 2.896531 
1 1 1  -16   17   29 o   18.466   3.3783   3.2720   0.8405   1.7633   1.2902   6.0918   2.4115   13.228   4.2810   23.704   5.2272 -10.47538 6.756532 
1 1 1  -16   17   30 o  105.890   1.8584  115.435   2.6378  123.805   4.5650  103.978   6.2484  110.790   2.0602  100.990   3.0936 9.799637 3.716824 
1 1 1  -16   17   31 o   31.318   2.1111   10.075   0.9265   9.0931   1.9231   10.989   1.7879   29.781   3.2287   32.856   2.7208 -3.074554 4.222242 
1 1 1  -16   17   32 o   67.897   1.4126   46.212   1.3301   43.152   2.3439   50.227   3.0751   65.395   1.7921   70.399   2.1840 -5.004204 2.825196 
1 1 1  -16   17   33 o   45.106   1.4952   20.633   0.9535   21.129   1.9446   20.155   1.8708   45.633   2.1307   44.579   2.0984 1.054306 2.990453 
1 1 1  -16   17   34 o   24.939   2.6814   6.7865   0.8593   3.2993   1.5698   11.004   1.8985   17.211   4.5072   32.666   2.9059 -15.45486 5.362718 
1 1 1  -16   17   35 o   39.540   1.8234   16.128   0.9980   16.472   1.8002   15.701   2.2395   40.150   2.2418   38.931   2.8762 1.218750 3.646707 
1 1 1  -16   17   36 o   49.363   1.5113   24.767   1.0481   20.782   1.9538   29.378   2.2610   45.088   2.1666   53.639   2.1076 -8.550724 3.022647 
1 1 1  -16   17   37 o   17.219   3.4120   3.4692   0.8631   3.6342   1.7848   3.3147   1.6712   17.581   4.8970   16.856   4.7526 0.7246914 6.824090 
1 1 1  -16   17   38 f   29.251   2.3023   9.1817   0.9443   9.9318   1.8248   8.3773   1.9569   30.649   2.9769   27.853   3.5128 2.795130 4.604533 
1 1 1  -16   17   39 f   29.972   2.3830   9.8749   0.9618   13.474   1.9692   6.4389   1.8801   35.791   2.7509   24.153   3.8919 11.63774 4.765983 
1 1 1  -16   17   40 f   11.808   3.3811   1.1363   0.8825   0.6943   1.7172   1.6036   1.8155   10.944   4.6061   12.672   4.9509 -1.728283 6.762256 
1 1 1  -16   18    1 o  245.186   2.3434  598.033   8.0432  651.890   17.940  554.265   14.580  255.101   3.5163  235.270   3.0985 19.83047 4.686724 
1 1 1  -16   18    2 o  162.339   1.8059  263.106   4.1184  273.761   8.9303  253.987   7.6431  165.373   2.7000  159.306   2.3989 6.067505 3.611775 
1 1 1  -16   18    3 f  249.581   2.3483  623.886   8.2879  621.591   16.690  626.150   16.463  249.121   3.3498  250.040   3.2920 -0.9185791 4.696676 
1 1 1  -16   18    4 o  102.291   1.2888  104.196   1.8560   91.404   3.4744  118.865   3.9844   95.583   1.8175  108.999   1.8277 -13.41615 2.577555 
1 1 1  -16   18    5 o  158.136   2.0447  240.352   3.8144  280.344   12.177  222.112   5.5542  167.275   3.6399  148.997   1.8639 18.27838 4.089384 
1 1 1  -16   18    6 o  369.496   3.8475  1381.82   18.188  1329.64   48.283  1413.35   29.181  363.463   6.6420  375.529   3.8853 -12.06570 7.694944 
1 1 1  -16   18    7 o  136.381   1.9945  192.450   3.2658  167.246   9.2529  206.199   5.0473  129.199   3.5809  143.563   1.7579 -14.36377 3.989061 
1 1 1  -16   18    8 o  183.193   2.5122  324.935   5.2422  367.162   17.388  306.708   7.5049  191.317   4.5442  175.070   2.1434 16.24660 5.024300 
1 1 1  -16   18    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   18   10 o  162.930   1.9626  257.488   4.2856  311.120   11.142  223.967   6.9642  176.262   3.1607  149.598   2.3276 26.66360 3.925277 
1 1 1  -16   18   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   18   12 o   94.954   1.3627   89.480   1.7888   96.190   4.1687   84.437   3.1334   98.040   2.1260   91.868   1.7054 6.172745 2.725497 
1 1 1  -16   18   13 o   48.006   1.2495   23.019   0.8303   23.393   1.8954   22.727   1.4776   48.350   1.9601   47.662   1.5501 0.6876984 2.498976 
1 1 1  -16   18   14 o   50.823   1.4392   25.909   0.9627   25.581   2.4515   26.121   1.5852   50.549   2.4248   51.097   1.5511 -0.5482597 2.878500 
1 1 1  -16   18   15 o  255.432   2.4827  653.989   8.9669  662.390   18.189  645.820   17.685  257.045   3.5381  253.820   3.4839 3.225754 4.965466 
1 1 1  -16   18   16 o  108.770   1.4179  118.411   2.1810  117.289   4.3254  119.553   4.3991  108.251   1.9978  109.290   2.0126 -1.039070 2.835826 
1 1 1  -16   18   17 o   19.550   2.5417   4.4080   0.6344   1.8862   1.4715   6.3191   1.1151   13.979   4.5732   25.121   2.2195 -11.14290 5.083334 
1 1 1  -16   18   18 o  194.090   2.2004  373.965   5.9657  422.547   13.523  335.613   10.675  205.220   3.2947  182.960   2.9174 22.26003 4.400714 
1 1 1  -16   18   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   18   20 o   49.843   1.2070   25.112   0.8316   27.000   1.5237   22.843   1.8309   51.934   1.4670   47.752   1.9171 4.181999 2.413964 
1 1 1  -16   18   21 o   78.961   1.5615   64.542   1.6190   72.954   2.7863   52.875   3.8646   85.350   1.6323   72.573   2.6626 12.77723 3.123066 
1 1 1  -16   18   22 o   12.017   2.8903   1.0890   0.6145   0.1198   1.0537   2.4453   1.4746   8.6435   3.6216   15.391   4.5053 -6.747685 5.780513 
1 1 1  -16   18   23 o  142.360   1.9003  207.147   3.6736  226.925   6.5464  181.856   8.3712  150.367   2.1768  134.353   3.1154 16.01323 3.800534 
1 1 1  -16   18   24 o   61.757   1.5292   37.788   1.2913   35.005   2.1995   41.745   3.1273   59.074   1.8617   64.441   2.4265 -5.367012 3.058404 
1 1 1  -16   18   25 f   25.839   2.5634   7.3091   0.8245   9.3512   1.4838   4.7555   1.8555   30.486   2.4335   21.191   4.5123 9.294706 5.126726 
1 1 1  -16   18   26 o   82.184   1.4835   67.436   1.6660   64.988   2.8631   70.843   3.9844   80.470   1.7790   83.899   2.3745 -3.428795 2.967013 
1 1 1  -16   18   27 o   67.337   1.4033   45.644   1.2967   46.049   2.2794   45.109   3.0075   67.733   1.6826   66.941   2.2464 0.7922974 2.806690 
1 1 1  -16   18   28 o   42.497   1.7602   18.166   0.9659   17.974   1.5483   18.484   2.5682   42.290   1.8306   42.704   3.0070 -0.4143562 3.520345 
1 1 1  -16   18   29 f   15.721   3.2658   2.6202   0.7756   2.3777   1.6251   2.8416   1.4838   15.150   4.7947   16.292   4.4353 -1.142054 6.531545 
1 1 1  -16   18   30 o   54.530   1.6780   29.096   1.1981   25.792   1.8954   34.772   3.2563   50.591   1.8733   58.470   2.7846 -7.878788 3.356092 
1 1 1  -16   18   31 o   39.595   1.7189   16.106   0.9399   17.701   1.7388   14.229   2.0459   41.835   2.0781   37.355   2.7385 4.480236 3.437734 
1 1 1  -16   18   32 o   69.141   1.5171   48.066   1.4730   55.508   3.2410   41.865   2.7003   73.989   2.1902   64.292   2.1000 9.696945 3.034282 
1 1 1  -16   18   33 o   27.173   2.5137   7.6934   0.9490   7.6646   1.7142   7.7291   2.1258   27.236   3.1469   27.110   3.9207 0.1255474 5.027421 
1 1 1  -16   18   34 f   30.373   2.1047   9.4672   0.8966   8.4296   1.6312   10.734   1.9907   28.582   2.8536   32.165   3.0945 -3.583059 4.209389 
1 1 1  -16   18   35 o   42.829   1.7059   18.401   1.0013   15.913   1.6927   22.005   2.4515   39.482   2.1436   46.177   2.6544 -6.695435 3.411877 
1 1 1  -16   18   36 o   26.026   2.3765   7.3385   0.8150   4.8906   1.5852   9.9287   1.6773   21.082   3.9062   30.969   2.7080 -9.886988 4.753074 
1 1 1  -16   18   37 o   17.215   3.3870   3.4315   0.9749   5.3699   1.8186   1.1919   2.1012   21.710   4.3419   12.719   5.1996 8.990346 6.774078 
1 1 1  -16   18   38 o   21.986   3.3607   5.8793   1.0153   7.0687   1.8002   4.3407   2.3286   25.501   3.5296   18.471   5.7200 7.029745 6.721367 
1 1 1  -16   18   39 o   23.979   2.6824   6.4459   0.8770   7.5848   1.7695   5.3268   1.7388   26.478   3.3414   21.480   4.1971 4.998745 5.364766 
1 1 1  -16   18   40 o   30.759   4.0067   12.208   1.5315   13.191   2.5160   10.678   3.9137   34.502   3.6462   27.017   7.1359 7.484310 8.013475 
1 1 1  -16   19    1 o   81.635   1.0973   66.674   1.2610   57.379   2.4361   76.649   2.6143   75.734   1.6083   87.535   1.4933 -11.80093 2.194661 
1 1 1  -16   19    2 o  153.732   1.6674  236.482   3.6211  219.605   7.0932  254.082   7.3974  148.128   2.3943  159.336   2.3213 -11.20807 3.334841 
1 1 1  -16   19    3 o  113.422   1.3803  128.612   2.2110  125.316   4.2609  132.167   4.5957  111.914   1.9036  114.930   1.9994 -3.015076 2.760656 
1 1 1  -16   19    4 o  296.141   3.1561  886.735   11.735  854.031   32.155  905.530   18.478  291.575   5.5140  300.708   3.0724 -9.132904 6.312173 
1 1 1  -16   19    5 o  181.361   2.3295  331.183   5.0628  324.191   14.973  334.756   7.6493  179.818   4.1634  182.903   2.0911 -3.084961 4.658982 
1 1 1  -16   19    6 o   80.879   1.3657   60.164   1.2931   81.571   4.3499   51.109   1.8401   90.277   2.4092   71.481   1.2871 18.79549 2.731497 
1 1 1  -16   19    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   19    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   19    9 o  162.396   2.6350  251.552   4.5306  294.746   16.675  235.438   6.2208  171.396   4.8644  153.395   2.0277 18.00095 5.270096 
1 1 1  -16   19   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   19   11 o   27.783   1.7338   7.6850   0.6044   7.8766   1.6927   7.5786   0.9400   28.044   3.0179   27.523   1.7077 0.5215702 3.467541 
1 1 1  -16   19   12 o   83.851   1.2743   69.770   1.4872   75.995   3.3976   64.924   2.6450   87.145   1.9494   80.556   1.6417 6.589722 2.548608 
1 1 1  -16   19   13 o  187.758   2.0569  353.195   5.4590  346.961   11.047  359.285   10.792  186.114   2.9678  189.403   2.8489 -3.289108 4.113898 
1 1 1  -16   19   14 o  112.463   2.0719   0.0000   0.0000  ?   ?   126.588   4.6602  ?   ?   112.463   2.0719      ?      ? 
1 1 1  -16   19   15 o  196.719   2.0269  386.598   5.6220  413.675   11.950  362.542   10.617  203.196   2.9405  190.242   2.7903 12.95436 4.053729 
1 1 1  -16   19   16 f  177.692   2.0267  314.050   5.0315  342.832   11.326  291.044   9.0532  184.937   3.0622  170.447   2.6557 14.48949 4.053412 
1 1 1  -16   19   17 o  213.193   2.3066  455.002   6.9340  476.633   14.690  435.665   13.133  217.960   3.3699  208.426   3.1505 9.534470 4.613244 
1 1 1  -16   19   18 o  185.528   3.4888   0.0000   0.0000  ?   ?   345.677   12.945  ?   ?   185.528   3.4888      ?      ? 
1 1 1  -16   19   19 o   87.564   1.4285   77.634   1.7035   82.354   3.0075   71.467   3.9291   90.693   1.6581   84.435   2.3267 6.258018 2.857045 
1 1 1  -16   19   20 o   15.043   2.8090   2.2999   0.5903   1.8616   1.0045   2.9245   1.4316   13.383   3.6522   16.703   4.2688 -3.320266 5.617972 
1 1 1  -16   19   21 o   34.529   1.5600   12.125   0.7392   13.314   1.3455   10.675   1.6404   36.449   1.8458   32.608   2.5154 3.841373 3.119963 
1 1 1  -16   19   22 o   69.539   1.4929   48.497   1.4015   48.424   2.3839   48.602   3.4007   69.513   1.7147   69.565   2.4443 -0.5165100E-01 2.985723 
1 1 1  -16   19   23 o  112.435   1.7733  129.080   2.7147  141.355   4.8599  113.547   6.1501  118.684   2.0474  106.185   2.8960 12.49884 3.546607 
1 1 1  -16   19   24 o   75.165   1.4920   57.483   1.5449   63.391   2.8416   50.445   3.3853   79.497   1.7872   70.832   2.3897 8.664970 2.984086 
1 1 1  -16   19   25 o   44.273   1.5447   19.663   0.9395   19.400   1.6435   20.014   2.1934   43.960   1.8694   44.587   2.4597 -0.6274605 3.089431 
1 1 1  -16   19   26 o   21.694   2.9820   4.8279   0.8566   4.5035   1.4346   5.3084   2.1258   21.079   3.4030   22.309   4.8978 -1.230303 5.964005 
1 1 1  -16   19   27 o   66.275   1.3475   44.461   1.2494   49.210   2.4115   39.355   2.5928   70.005   1.7224   62.546   2.0727 7.458893 2.694948 
1 1 1  -16   19   28 o   34.460   1.9246   11.575   0.9037   9.1177   1.4961   15.323   2.2825   30.046   2.4897   38.875   2.9357 -8.829727 3.849219 
1 1 1  -16   19   29 o   16.319   3.3262   2.8058   0.7967   3.4099   1.1950   1.5974   2.3900   17.979   3.4463   14.659   5.6900 3.319894 6.652318 
1 1 1  -16   19   30 o   42.635   2.0538   17.748   1.1239   15.523   1.7357   21.836   3.1887   39.176   2.2152   46.093   3.4590 -6.916298 4.107575 
1 1 1  -16   19   31 o   79.290   1.5107   64.156   1.6597   68.383   3.0505   59.111   3.6403   82.300   1.8533   76.280   2.3862 6.020210 3.021323 
1 1 1  -16   19   32 o   63.649   1.6217   40.214   1.3560   36.947   2.1719   45.644   3.6096   60.485   1.7954   66.814   2.7012 -6.329498 3.243469 
1 1 1  -16   19   33 f   17.549   3.7094   3.4084   0.9828   2.7924   1.7725   4.1748   2.2057   15.956   5.0006   19.142   5.4804 -3.186134 7.418888 
1 1 1  -16   19   34 o   30.568   2.1137   9.6562   0.9040   9.2744   1.6497   10.119   1.9999   29.986   2.7507   31.150   3.2100 -1.164532 4.227394 
1 1 1  -16   19   35 o   45.285   1.6062   21.107   1.0183   22.370   1.9292   19.695   2.1565   46.824   2.0601   43.746   2.4648 3.077148 3.212369 
1 1 1  -16   19   36 o   58.678   1.5550   35.392   1.2828   33.411   2.6726   37.220   2.4668   56.997   2.3445   60.360   2.0434 -3.362576 3.110068 
1 1 1  -16   19   37 o   13.170   3.2839   1.4504   0.8699  -0.3287   1.7111   3.2901   1.7695   9.6572   4.3160   16.682   4.9507 -7.025249 6.567898 
1 1 1  -16   19   38 o   12.363   3.1778   0.9491   0.7806   3.5727   1.9692  -0.7741   1.2933   16.997   5.2594   7.7291   3.5681 9.268217 6.355514 
1 1 1  -16   19   39 o   25.442   3.0667   7.6526   1.0371   5.6986   2.1688   9.4433   1.9876   21.435   5.1217   29.450   3.3745 -8.014853 6.133412 
1 1 1  -16   19   40 o   16.246   4.1633   3.3096   1.3254   1.6466   2.9245   4.6879   2.4238   13.849   5.9267   18.643   5.8485 -4.793504 8.326524 
1 1 1  -16   20    1 f  153.445   1.6528  235.402   3.5829  220.536   6.9427  251.256   7.4035  148.443   2.3385  158.445   2.3363 -10.00203 3.305585 
1 1 1  -16   20    2 o  165.048   1.6725  272.023   3.8950  246.952   7.4373  299.590   8.1777  157.081   2.3674  173.014   2.3633 -15.93336 3.345070 
1 1 1  -16   20    3 o  106.762   1.3060  113.677   1.9660  123.439   4.1810  105.013   3.7110  111.074   1.8821  102.451   1.8111 8.622871 2.611956 
1 1 1  -16   20    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   20    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   20    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   20    7 o  303.959   3.4269  922.322   12.774  942.261   37.008  911.812   19.507  306.177   6.0436  301.741   3.2324 4.436493 6.853762 
1 1 1  -16   20    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   20    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   20   10 o  116.827   1.4831  134.652   2.3817  150.811   5.7047  123.070   4.0888  122.749   2.3237  110.905   1.8434 11.84370 2.966105 
1 1 1  -16   20   11 o   92.958   1.3724   81.654   1.6795  110.770   4.6479   65.182   2.6296  105.201   2.2091   80.716   1.6289 24.48511 2.744718 
1 1 1  -16   20   12 o  357.128   3.2724  1274.28   16.397  1367.97   36.050  1196.10   30.078  369.028   4.8844  345.228   4.3562 23.80011 6.544818 
1 1 1  -16   20   13 o  112.548   1.4467  126.839   2.2975  125.079   4.7555  128.483   4.4452  111.789   2.1270  113.307   1.9616 -1.518410 2.893398 
1 1 1  -16   20   14 o  216.029   2.2590  467.524   6.8955  475.512   14.202  459.986   13.403  217.811   3.2601  214.246   3.1280 3.565826 4.518039 
1 1 1  -16   20   15 o  130.930   1.5335  170.070   2.8102  191.471   6.3068  152.869   5.0688  138.284   2.2804  123.576   2.0509 14.70850 3.066960 
1 1 1  -16   20   16 o   11.752   3.1099   0.5780   0.5671   2.7187   2.0982  -0.2150   0.7772   16.732   5.4609   6.7726   2.9773 9.959332 6.219764 
1 1 1  -16   20   17 o  114.283   2.1357   0.0000   0.0000  ?   ?   130.799   4.8814  ?   ?   114.283   2.1357      ?      ? 
1 1 1  -16   20   18 o  104.243   2.4298   0.0000   0.0000  ?   ?   108.936   5.0657  ?   ?   104.243   2.4298      ?      ? 
1 1 1  -16   20   19 o   74.076   1.3168   54.600   1.3384   52.442   2.3163   57.554   3.1703   72.371   1.6003   75.782   2.0917 -3.411049 2.633677 
1 1 1  -16   20   20 o   30.546   1.6826   9.7786   0.6777   11.938   1.2227   7.0932   1.5206   34.520   1.7709   26.571   2.8615 7.949141 3.365136 
1 1 1  -16   20   21 o   82.612   1.3780   68.462   1.5186   68.598   2.5405   68.260   3.7755   82.755   1.5350   82.468   2.2891 0.2872314 2.756067 
1 1 1  -16   20   22 o   95.347   1.5969   91.809   2.0908   95.330   3.7202   87.291   4.7739   97.500   1.9078   93.193   2.5613 4.306679 3.193715 
1 1 1  -16   20   23 o   58.424   1.4840   35.279   1.1717   42.117   2.1658   27.218   2.5528   64.817   1.6707   52.031   2.4532 12.78604 2.968058 
1 1 1  -16   20   24 o   60.846   1.3968   37.395   1.1783   39.282   2.1535   35.116   2.6020   62.580   1.7206   59.112   2.2009 3.468174 2.793630 
1 1 1  -16   20   25 o   19.535   2.9697   3.9937   0.7677   3.8277   1.2933   4.2363   1.8893   19.138   3.5100   19.932   4.7913 -0.7949085 5.939414 
1 1 1  -16   20   26 o   50.839   1.6431   26.419   1.1397   28.941   2.0490   23.258   2.5682   53.672   1.9089   48.006   2.6748 5.665134 3.286102 
1 1 1  -16   20   27 o   49.241   1.5810   24.324   1.0293   23.943   1.6927   24.914   2.6266   48.824   1.7334   49.659   2.6446 -0.8349838 3.162080 
1 1 1  -16   20   28 f   55.977   1.4182   31.476   1.0970   30.904   1.9415   32.219   2.5221   55.441   1.7510   56.513   2.2314 -1.071815 2.836405 
1 1 1  -16   20   29 o   17.576   3.6793   3.0424   0.8876   2.0890   1.3455   4.8906   2.6081   14.131   4.3425   21.021   5.9407 -6.890107 7.358608 
1 1 1  -16   20   30 f   42.809   1.6991   18.107   0.9546   16.484   1.5237   20.828   2.5559   40.424   1.8847   45.194   2.8277 -4.769737 3.398229 
1 1 1  -16   20   31 o   44.141   2.0821   20.008   1.1618   20.146   1.8371   19.771   3.1611   44.618   2.0586   43.664   3.6198 0.9543839 4.164268 
1 1 1  -16   20   32 o   25.897   3.1765   6.9451   0.9354   6.3621   1.3609   8.2268   2.9921   24.924   2.7301   26.869   5.7366 -1.944822 6.353061 
1 1 1  -16   20   33 o   25.991   2.4281   7.0000   0.8792   6.5556   1.5729   7.5633   1.9937   25.154   3.1264   26.827   3.7160 -1.672094 4.856207 
1 1 1  -16   20   34 o   22.963   3.3600   5.9592   0.9202   6.1563   1.3855   5.5695   2.7402   24.390   2.8402   21.535   6.0903 2.854687 6.720043 
1 1 1  -16   20   35 o   26.284   2.2601   7.2895   0.8183   7.6431   1.4776   6.8506   1.8340   27.171   2.7191   25.396   3.6108 1.775454 4.520116 
1 1 1  -16   20   36 o   30.553   2.2330   9.9106   0.9556   8.7583   1.9599   11.007   1.8647   28.672   3.4179   32.435   2.8745 -3.763372 4.465960 
1 1 1  -16   20   37 o   16.344   3.4500   2.9763   0.9911   0.7496   2.0244   5.1118   1.9415   11.848   4.9947   20.839   4.7606 -8.990825 6.900069 
1 1 1  -16   20   38 o   27.907   2.6448   8.5250   1.0381   8.6784   2.2149   8.3896   1.9538   27.999   3.9554   27.815   3.5121 0.1838226 5.289593 
1 1 1  -16   20   39 o   14.661   3.4306   2.3451   0.9570   3.9875   1.7510   0.3656   2.1105   18.064   4.7740   11.259   4.9280 6.805387 6.861243 
1 1 1  -16   20   40 o   19.905   4.7083   5.9641   1.6192   6.8598   2.8969   4.8292   3.6710   21.988   6.2760   17.823   7.0202 4.165270 9.416606 
1 1 1  -16   21    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   21    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   21    3 o  159.677   3.1398   0.0000   0.0000  ?   ?   255.323   10.027  ?   ?   159.677   3.1398      ?      ? 
1 1 1  -16   21    4 o  178.219   2.4768  315.421   5.0980  325.804   16.149  310.631   7.4496  180.246   4.4798  176.192   2.1141 4.054123 4.953611 
1 1 1  -16   21    5 o  170.040   2.3336  279.934   4.5630  316.523   14.948  263.857   6.5679  177.689   4.2063  162.390   2.0223 15.29930 4.667194 
1 1 1  -16   21    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   21    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   21    8 o  100.733   1.7476  100.022   1.8886  105.293   6.6232   97.920   2.6419  102.525   3.2301   98.940   1.3351 3.584900 3.495107 
1 1 1  -16   21    9 o  169.404   2.2161  289.267   4.5914  281.628   13.154  293.363   7.0533  167.592   3.9245  171.215   2.0598 -3.622757 4.432193 
1 1 1  -16   21   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   21   11 o   15.937   2.7593   2.7353   0.5098   1.6282   1.8954   3.1427   0.6973   14.153   5.1559   17.721   1.9676 -3.568213 5.518577 
1 1 1  -16   21   12 o   88.889   1.2897   79.597   1.5721   75.255   3.5973   82.969   2.7924   86.712   2.0743   91.066   1.5332 -4.353355 2.579405 
1 1 1  -16   21   13 o  104.991   1.4100  110.235   2.0671  111.305   4.5681  109.351   3.7755  105.448   2.1660  104.534   1.8059 0.9134293 2.820080 
1 1 1  -16   21   14 o  135.501   1.6416  184.010   3.1408  177.807   6.4020  189.985   6.1655  133.251   2.4023  137.751   2.2379 -4.500183 3.283158 
1 1 1  -16   21   15 o   50.419   1.3319   25.558   0.9294   24.481   2.0797   26.428   1.6804   49.448   2.1030   51.390   1.6349 -1.941742 2.663738 
1 1 1  -16   21   16 o   95.806   1.4776   88.933   1.9398  116.244   4.8046   70.441   3.2532  107.733   2.2299   83.880   1.9392 23.85313 2.955156 
1 1 1  -16   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   21   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   21   19 o   24.789   1.8792   6.1926   0.6511   6.4696   1.2165   5.8737   1.4008   25.396   2.3951   24.181   2.8965 1.215181 3.758487 
1 1 1  -16   21   20 o   87.116   1.4749   74.203   1.6802   68.036   2.6726   84.646   4.5251   82.412   1.6215   91.819   2.4641 -9.406967 2.949773 
1 1 1  -16   21   21 o   75.835   1.4573   55.444   1.4421   48.396   2.2641   67.808   3.9721   69.500   1.6288   82.170   2.4170 -12.67037 2.914597 
1 1 1  -16   21   22 o   85.952   1.4960   74.453   1.7835   76.874   3.2410   71.492   3.9659   87.550   1.8509   84.355   2.3508 3.195518 2.991982 
1 1 1  -16   21   23 o   87.210   1.4945   77.520   1.7581   83.383   3.0720   69.676   4.1103   91.191   1.6844   83.230   2.4693 7.961113 2.989058 
1 1 1  -16   21   24 o   26.371   1.8160   7.0594   0.6680   8.5279   1.3548   5.6310   1.3179   29.115   2.3266   23.628   2.7889 5.487329 3.631904 
1 1 1  -16   21   25 o   20.733   2.6991   4.4639   0.7184   4.5035   1.1796   4.4022   1.8371   21.126   2.7920   20.340   4.6200 0.7859859 5.398141 
1 1 1  -16   21   26 o   71.569   1.5869   51.690   1.4635   52.037   2.3531   51.121   3.8707   72.003   1.6341   71.134   2.7207 0.8685837 3.173704 
1 1 1  -16   21   27 o   17.634   3.4077   2.9760   0.9274   0.9861   1.5636   5.8767   2.2794   11.908   4.6065   23.361   5.0229 -11.45314 6.815334 
1 1 1  -16   21   28 o   38.223   2.0041   15.379   0.9870   17.378   1.6650   12.469   2.4238   41.530   2.0046   34.916   3.4709 6.613667 4.008209 
1 1 1  -16   21   29 o   40.051   1.7144   16.262   0.9688   16.426   1.8708   16.085   2.0091   40.283   2.3221   39.819   2.5228 0.4637718 3.428813 
1 1 1  -16   21   30 o   29.427   2.5699   8.9735   0.8829   8.9856   1.3117   8.9487   2.7003   29.780   2.2024   29.073   4.6439 0.7067242 5.139701 
1 1 1  -16   21   31 o   39.879   2.0184   16.634   1.0296   17.765   1.6835   14.853   2.6511   41.899   2.0089   37.859   3.5013 4.040455 4.036709 
1 1 1  -16   21   32 o   81.643   1.7193   67.357   1.8358   65.194   2.9676   70.865   4.8138   80.279   1.8483   83.007   2.8996 -2.727661 3.438605 
1 1 1  -16   21   33 o   40.376   1.9928   16.482   1.0902   14.875   1.8186   18.887   2.7218   38.142   2.3840   42.610   3.1939 -4.467350 3.985505 
1 1 1  -16   21   34 o   32.972   2.6218   11.229   1.0410   10.543   1.5544   12.620   3.1519   32.045   2.4254   33.899   4.6489 -1.854343 5.243551 
1 1 1  -16   21   35 o   22.710   3.7306   6.2403   1.0079   6.8690   1.4346   4.7555   3.3884   25.735   2.7873   19.685   6.9209 6.049068 7.461102 
1 1 1  -16   21   36 o   35.463   2.4987   12.820   1.0853   11.265   1.6159   16.002   3.3055   32.986   2.4493   37.940   4.3561 -4.954174 4.997501 
1 1 1  -16   21   37 o   19.653   3.0007   4.4878   0.8105   3.8646   1.6620   5.0811   1.5821   18.069   4.5886   21.237   3.8681 -3.167257 6.001430 
1 1 1  -16   21   38 o   19.183   3.1589   4.3461   0.8448   3.7140   1.6957   4.9736   1.6835   17.597   4.7198   20.769   4.1998 -3.171288 6.317761 
1 1 1  -16   21   39 f   34.956   3.7529   15.487   1.4479   17.059   2.2426   12.623   4.0858   40.061   2.7989   29.850   6.9645 10.21086 7.505877 
1 1 1  -16   22    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   22    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   22    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   22    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   22    5 o   84.743   1.6082   71.401   1.5116   73.074   5.0381   70.684   2.1596   85.424   2.9489   84.063   1.2845 1.361679 3.216484 
1 1 1  -16   22    6 o   87.676   1.6274   73.168   1.5506   86.415   5.5388   68.017   2.1535   92.891   2.9813   82.461   1.3058 10.43047 3.254749 
1 1 1  -16   22    7 o  126.368   1.8907  155.092   2.6349  172.118   9.0685  148.119   3.7140  131.057   3.4598  121.680   1.5262 9.377495 3.781419 
1 1 1  -16   22    8 o  186.378   2.4657  335.217   5.2129  383.259   17.446  314.745   7.4342  195.417   4.4638  177.340   2.0960 18.07727 4.931381 
1 1 1  -16   22    9 o   54.625   1.9004   32.562   0.9166   25.117   3.6618   35.048   1.2227   50.054   3.6579   59.196   1.0327 -9.142010 3.800875 
1 1 1  -16   22   10 f  126.401   1.4978  157.925   2.5592  171.405   6.3467  148.817   4.2885  130.848   2.4252  121.954   1.7582 8.893486 2.995537 
1 1 1  -16   22   11 o  160.022   1.7304  251.219   3.7373  286.104   9.4249  228.296   6.1931  169.014   2.7882  151.031   2.0503 17.98329 3.460893 
1 1 1  -16   22   12 o   71.765   1.2188   51.530   1.2145   51.591   2.7310   51.481   2.1873   71.799   1.9019   71.732   1.5246 0.6684113E-01 2.437519 
1 1 1  -16   22   13 o  155.109   2.4271   0.0000   0.0000  ?   ?   240.937   7.5295  ?   ?   155.109   2.4271      ?      ? 
1 1 1  -16   22   14 o  126.782   1.5888  158.522   2.7871  181.822   6.5741  141.373   4.8384  134.732   2.4397  118.833   2.0358 15.89857 3.177511 
1 1 1  -16   22   15 o  128.716   1.6692  163.697   2.9822  186.940   6.9519  146.236   5.2224  136.590   2.5448  120.841   2.1608 15.74866 3.338464 
1 1 1  -16   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   22   17 o   42.023   1.5490   17.800   0.8906   17.007   2.0582   18.404   1.5698   41.180   2.4991   42.867   1.8310 -1.687485 3.098077 
1 1 1  -16   22   18 o   79.052   1.3862   61.882   1.5174   68.893   3.5482   56.645   2.6511   82.903   2.1399   75.202   1.7627 7.701073 2.772438 
1 1 1  -16   22   19 o   47.308   1.2875   21.632   0.8187   18.278   1.3302   27.000   2.1289   42.721   1.5568   51.894   2.0512 -9.172749 2.575078 
1 1 1  -16   22   20 o  113.846   1.7131  130.811   2.6109  133.696   4.4206  126.649   6.3775  115.476   1.9141  112.215   2.8416 3.260788 3.426148 
1 1 1  -16   22   21 o   30.685   1.4765   9.3445   0.5899   9.0102   0.9462   9.8980   1.5667   29.987   1.5776   31.383   2.4961 -1.395786 2.952904 
1 1 1  -16   22   22 o   98.523   1.5163   96.727   1.9396   94.359   3.1119  100.645   5.1487   97.025   1.6037  100.021   2.5738 -2.995438 3.032526 
1 1 1  -16   22   23 o  110.959   1.6839  124.073   2.4952  125.021   4.1902  122.677   6.1686  111.608   1.8772  110.311   2.7960 1.297203 3.367717 
1 1 1  -16   22   24 o   86.124   1.4771   74.900   1.7608   77.697   3.1887   71.452   3.9322   87.981   1.8122   84.267   2.3331 3.713585 2.954238 
1 1 1  -16   22   25 o   56.968   1.5740   33.175   1.2271   36.741   2.2303   28.812   2.7279   60.483   1.8437   53.454   2.5517 7.028530 3.148068 
1 1 1  -16   22   26 o   63.431   1.5580   39.165   1.2485   35.703   1.9139   45.662   3.5912   59.639   1.6045   67.223   2.6711 -7.583965 3.115942 
1 1 1  -16   22   27 o   28.222   2.0664   8.0726   0.8237   7.5418   1.5882   8.6446   1.7111   27.261   2.9130   29.184   2.9316 -1.922518 4.132759 
1 1 1  -16   22   28 o   66.672   1.5890   44.475   1.4489   42.053   2.4822   47.871   3.4806   64.605   1.9211   68.740   2.5317 -4.135063 3.178049 
1 1 1  -16   22   29 o   17.338   3.8475   3.1893   1.0525   3.6710   1.7633   2.4760   2.6112   18.327   4.7666   16.349   6.0408 1.977823 7.694939 
1 1 1  -16   22   30 o   48.691   1.7877   23.492   1.1734   20.635   1.9292   27.928   2.9952   45.136   2.1371   52.246   2.8664 -7.109913 3.575410 
1 1 1  -16   22   31 o   70.285   1.6226   50.730   1.4842   52.519   2.4392   47.951   3.7908   72.146   1.6904   68.424   2.7701 3.721931 3.245184 
1 1 1  -16   22   32 o   24.356   2.8040   6.4407   0.8759   6.8321   1.4838   5.8767   2.1381   25.760   2.8799   22.951   4.8121 2.809399 5.608069 
1 1 1  -16   22   33 o   35.175   2.5927   12.943   1.2129   12.411   2.0029   13.759   3.0751   34.624   2.8924   35.726   4.3037 -1.101845 5.185343 
1 1 1  -16   22   34 o   25.528   3.1895   7.0883   0.9822   6.6816   1.5053   7.8520   2.8262   25.316   2.9730   25.741   5.6439 -0.4254799 6.379063 
1 1 1  -16   22   35 o   16.603   3.7725   3.0334   1.0787   4.0919   1.6466   1.0230   3.1273   18.955   4.4205   14.250   6.1145 4.704930 7.545058 
1 1 1  -16   22   36 o   25.274   3.8578   7.9622   1.2330   8.8627   1.9323   6.3744   3.4068   28.805   3.3541   21.743   6.9484 7.061275 7.715635 
1 1 1  -16   22   37 o   28.666   2.8648   8.9805   1.1279   7.5940   1.9139   10.970   2.7464   26.332   3.6341   31.001   4.4295 -4.668749 5.729536 
1 1 1  -16   22   38 o   41.822   2.2336   19.311   1.2196   21.507   2.0920   16.242   2.9245   45.453   2.3013   38.191   3.8289 7.262005 4.467249 
1 1 1  -16   22   39 o   14.422   4.2739   1.4073   1.6311   3.6465   2.8631  -1.5575   3.7908   16.575   6.2805   12.270   5.7981 4.305189 8.547718 
1 1 1  -16   23    1 o  292.683   2.6439  856.662   10.918  915.216   23.055  803.991   20.739  302.146   3.8153  283.220   3.6613 18.92621 5.287844 
1 1 1  -16   23    2 o  167.857   1.6795  282.005   3.9862  273.706   7.8889  290.482   8.0578  165.360   2.3854  170.353   2.3650 -4.993729 3.359081 
1 1 1  -16   23    3 o   87.963   1.4652   75.622   1.4271   82.059   4.8538   72.942   2.0214   90.530   2.6807   85.395   1.1835 5.134712 2.930381 
1 1 1  -16   23    4 o  233.281   2.7341  554.391   7.8254  516.867   21.986  575.127   12.150  226.879   4.8454  239.683   2.5345 -12.80399 5.468246 
1 1 1  -16   23    5 o  121.871   1.9261  147.494   2.5471  151.726   8.7429  145.754   3.5942  123.038   3.5529  120.705   1.4889 2.333069 3.852281 
1 1 1  -16   23    6 o  176.489   2.1202  309.283   4.4582  320.173   13.535  303.934   6.6478  178.699   3.7872  174.279   1.9072 4.419678 4.240301 
1 1 1  -16   23    7 o  135.594   1.9848  184.146   3.0725  184.083   9.7843  184.176   4.4790  135.512   3.6101  135.677   1.6506 -0.1647949 3.969580 
1 1 1  -16   23    8 o  110.126   1.8041  120.452   2.2646  124.060   7.2960  118.828   3.2840  111.268   3.2786  108.984   1.5066 2.283012 3.608185 
1 1 1  -16   23    9 o  108.796   1.9240  117.044   2.2431  122.118   7.8551  115.016   3.1396  110.369   3.5585  107.223   1.4640 3.146774 3.847947 
1 1 1  -16   23   10 o   66.176   1.2247   42.662   1.0334   48.326   2.9061   39.537   1.6036   69.485   2.0912   62.868   1.2754 6.617550 2.449403 
1 1 1  -16   23   11 o  194.092   1.9858  376.288   5.3687  388.258   12.055  366.677   9.6799  196.834   3.0621  191.350   2.5294 5.484375 3.971665 
1 1 1  -16   23   12 o   51.732   1.2695   26.402   0.8474   28.348   2.2979   25.264   1.3425   53.212   2.1591   50.252   1.3357 2.960018 2.538907 
1 1 1  -16   23   13 o   84.437   1.8409   71.363   3.1089   71.363   3.1089  ?   ?    84.437   1.8409  ?   ?       ?      ? 
1 1 1  -16   23   14 o  171.387   2.0166  292.219   4.7592  311.344   11.194  278.074   8.2790  176.176   3.1770  166.598   2.4847 9.578766 4.033296 
1 1 1  -16   23   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   23   16 o   21.503   2.4927   4.7935   0.6461   4.5343   1.7910   4.9398   1.0107   20.806   4.4354   22.200   2.2764 -1.393925 4.985443 
1 1 1  -16   23   17 o   68.494   1.3316   46.258   1.2398   51.606   3.0566   42.609   2.0859   71.755   2.1299   65.233   1.5988 6.521950 2.663218 
1 1 1  -16   23   18 o   36.432   1.5728   12.739   0.7613   16.312   2.0429   10.617   1.2134   40.313   2.5338   32.550   1.8639 7.762486 3.145518 
1 1 1  -16   23   19 o   12.313   2.9057   1.1307   0.6479   2.6511   1.4807  -0.0522   1.1520   15.944   4.4666   8.6820   3.7177 7.262203 5.811374 
1 1 1  -16   23   20 o   55.347   1.2731   29.825   0.9606   25.212   1.6005   36.750   2.4023   50.163   1.5953   60.531   1.9843 -10.36855 2.546102 
1 1 1  -16   23   21 o   69.973   1.3089   47.108   1.1901   41.039   1.8586   57.913   3.3085   64.002   1.4519   75.943   2.1783 -11.94050 2.617857 
1 1 1  -16   23   22 o   46.768   1.2823   21.028   0.7894   17.934   1.2472   26.361   2.1504   42.304   1.4741   51.232   2.0987 -8.928146 2.564682 
1 1 1  -16   23   23 o   13.539   2.7296   1.9078   0.5481   2.0613   1.1182   1.7603   1.0752   14.021   3.8653   13.057   3.8552 0.9642563 5.459220 
1 1 1  -16   23   24 o   28.579   1.9483   8.0619   0.7279   7.4772   1.1612   9.0440   1.9507   27.272   2.1290   29.886   3.2636 -2.613997 3.896662 
1 1 1  -16   23   25 o   46.551   1.5761   20.553   0.9310   17.292   1.4100   26.889   2.7402   41.500   1.6988   51.602   2.6552 -10.10107 3.152139 
1 1 1  -16   23   26 f   62.828   1.4974   40.310   1.2753   43.413   2.2487   36.243   2.9460   65.738   1.7104   59.918   2.4584 5.819588 2.994835 
1 1 1  -16   23   27 o   25.592   3.0004   7.8554   0.8487   9.8980   1.3363   4.3008   2.3255   31.327   2.1329   19.857   5.6089 11.46982 6.000715 
1 1 1  -16   23   28 o   12.767   3.1475   1.2427   0.7547  -0.0184   1.3763   2.7740   1.6712   9.4299   4.0516   16.104   4.8178 -6.673906 6.294992 
1 1 1  -16   23   29 o   33.195   2.3843   12.071   0.9780   14.349   1.6312   8.6600   2.4422   37.646   2.1665   28.745   4.2481 8.900831 4.768683 
1 1 1  -16   23   30 o   11.040   3.3976   0.0267   0.9014   0.3318   1.3732  -0.5560   2.6235   9.9868   4.1563   12.093   5.3760 -2.106317 6.795288 
1 1 1  -16   23   31 o   27.298   3.1759   7.9141   1.0599   7.5264   1.6497   8.6108   2.9645   27.019   3.0528   27.576   5.5701 -0.5575047 6.351784 
1 1 1  -16   23   32 o   47.278   2.0536   21.798   1.1745   19.166   1.7265   27.399   3.6741   43.454   1.9865   51.102   3.5949 -7.648075 4.107247 
1 1 1  -16   23   33 o   20.832   3.8113   4.7040   1.0165   3.6772   1.5299   6.7369   3.0290   18.130   4.2823   23.534   6.3061 -5.404196 7.622694 
1 1 1  -16   23   34 o   13.270   3.8938   0.8614   0.8752  -0.1106   1.1766   3.6833   3.4161   8.4282   3.6844   18.112   6.8610 -9.683350 7.787682 
1 1 1  -16   23   35 o   36.723   2.6505   13.267   1.1385   10.881   1.6189   18.924   3.8369   32.417   2.4970   41.028   4.6760 -8.610523 5.300962 
1 1 1  -16   23   36 o   17.675   4.2966   3.7821   1.2249   3.2317   1.9569   4.7032   3.2747   16.415   5.2682   18.934   6.7889 -2.518528 8.593159 
1 1 1  -16   23   37 o   45.411   1.9704   21.805   1.2490   22.917   2.3378   20.530   2.6819   46.887   2.4930   43.934   3.0521 2.952835 3.940873 
1 1 1  -16   23   38 o   12.669   3.5716   0.5957   1.1532   2.7371   1.8463  -2.9676   3.0720   15.017   5.1226   10.321   4.9785 4.695383 7.143277 
1 1 1  -16   23   39 o   25.050   4.6447   9.0227   1.7327   13.053   3.8123   5.6648   3.1764   30.677   6.4209   19.423   6.7131 11.25362 9.289429 
1 1 1  -16   24    1 o  172.638   1.7404  298.317   4.2476  310.306   8.6231  286.679   8.3712  176.056   2.4490  169.219   2.4735 6.837067 3.480734 
1 1 1  -16   24    2 o   97.888   1.5265   98.280   1.6507   90.003   5.3361  101.987   2.3900   94.800   2.8144  100.976   1.1835 -6.175560 3.053082 
1 1 1  -16   24    3 o   72.478   1.5483   43.671   0.8997   69.685   4.9459   37.887   1.0998   83.409   2.9649   61.548   0.8934 21.86116 3.096549 
1 1 1  -16   24    4 o  141.777   2.2241  194.181   3.1142  216.895   12.285  186.467   4.1718  147.032   4.1776  136.523   1.5279 10.50868 4.448269 
1 1 1  -16   24    5 o   19.436   3.1985   3.8679   0.3140   3.4775   2.8232   3.9168   0.3533   19.082   6.3345   19.789   0.8926 -0.7074528 6.397039 
1 1 1  -16   24    6 o  214.139   2.6092  460.360   6.5437  458.056   20.091  461.472   9.7044  213.566   4.7037  214.713   2.2599 -1.147034 5.218377 
1 1 1  -16   24    7 o   54.181   1.8315   29.634   0.7970   28.987   3.8123   29.805   1.0076   53.773   3.5448   54.589   0.9229 -0.8157501 3.663015 
1 1 1  -16   24    8 o  145.262   2.1017  209.801   3.3983  215.479   11.283  207.354   4.8630  146.569   3.8492  143.956   1.6891 2.613586 4.203467 
1 1 1  -16   24    9 o   25.011   2.7989   3.6361   0.4666   11.941   3.6710   2.4269   0.5345   34.449   5.3282   15.573   1.7162 18.87552 5.597784 
1 1 1  -16   24   10 o   76.378   1.2770   0.0000   0.0000  ?   ?    58.359   1.9507  ?   ?    76.378   1.2770      ?      ? 
1 1 1  -16   24   11 o  213.100   2.0858  454.706   6.2331  460.864   13.535  449.449   11.554  214.402   3.1565  211.798   2.7275 2.603058 4.171697 
1 1 1  -16   24   12 o   90.643   1.3313   82.193   1.6904   82.876   3.6833   81.614   3.1242   90.984   2.0242   90.302   1.7299 0.6816406 2.662648 
1 1 1  -16   24   13 o   60.695   1.3342   35.478   1.0165   42.022   2.9706   32.075   1.5452   64.771   2.2932   56.618   1.3646 8.152988 2.668473 
1 1 1  -16   24   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   24   15 o  135.276   1.6716  183.325   3.1870  186.163   6.7246  180.769   6.0580  136.255   2.4677  134.296   2.2555 1.958389 3.343111 
1 1 1  -16   24   16 o   92.889   1.4137   85.727   1.7998   91.524   4.2916   81.540   3.0996   95.547   2.2458   90.232   1.7176 5.314270 2.827324 
1 1 1  -16   24   17 o   29.380   1.5773   8.4901   0.6295   9.6922   1.5636   7.6800   1.0537   31.076   2.5158   27.684   1.9030 3.392099 3.154501 
1 1 1  -16   24   18 o   47.121   1.3546   22.310   0.8970   21.427   1.8893   23.108   1.7080   46.223   2.0436   48.018   1.7785 -1.794895 2.709164 
1 1 1  -16   24   19 o   69.427   1.4484   47.338   1.3942   58.798   3.2932   38.925   2.4177   76.549   2.1510   62.304   1.9402 14.24569 2.896781 
1 1 1  -16   24   20 o   91.779   1.5435   86.296   1.9129   95.843   3.3976   73.995   4.3776   97.774   1.7375   85.784   2.5515 11.99053 3.086928 
1 1 1  -16   24   21 o   52.371   1.3154   27.475   0.9472   27.215   1.6620   27.820   2.2026   52.105   1.5948   52.636   2.0923 -0.5307541 2.630806 
1 1 1  -16   24   22 o  112.073   1.6875  124.550   2.4474  118.957   3.8891  134.044   6.6017  108.879   1.7860  115.266   2.8637 -6.386635 3.374980 
1 1 1  -16   24   23 o  116.740   1.6489  139.709   2.5863  152.734   4.5251  122.333   6.0365  123.348   1.8343  110.132   2.7406 13.21635 3.297765 
1 1 1  -16   24   24 o   9.7197   2.9525  -0.2697   0.7542   0.5468   1.2872  -1.4254   1.8217   10.288   4.1217   9.1516   4.2286 1.136031 5.905061 
1 1 1  -16   24   25 o   77.054   1.6462   60.839   1.6529   64.364   2.7402   55.480   4.1656   80.054   1.7115   74.053   2.8126 6.001282 3.292402 
1 1 1  -16   24   26 o   41.266   1.9029   17.700   1.0336   19.599   1.7695   15.031   2.4852   44.115   2.0055   38.418   3.2345 5.697350 3.805795 
1 1 1  -16   24   27 o   12.553   3.2816   1.1769   0.7324   1.6957   1.0537  -0.0061   2.4023   12.752   3.8277   12.355   5.3314 0.3968410 6.563169 
1 1 1  -16   24   28 o   24.300   2.8533   5.9838   0.9282   4.1533   1.5544   8.6968   2.3040   19.653   4.0900   28.948   3.9796 -9.294937 5.706536 
1 1 1  -16   24   29 o   29.336   2.6272   8.6141   0.8944   8.0302   1.2964   9.9133   2.8846   28.129   2.3044   30.543   4.7221 -2.414829 5.254405 
1 1 1  -16   24   30 o   35.958   2.1967   12.746   1.0579   10.343   1.7019   16.693   2.7955   31.809   2.6752   40.107   3.4851 -8.297546 4.393468 
1 1 1  -16   24   31 o   63.761   1.6525   40.747   1.4510   36.397   2.4914   46.814   3.4744   59.878   2.0804   67.644   2.5682 -7.766102 3.305090 
1 1 1  -16   24   32 o   18.125   3.4837   3.7097   0.9727   4.8292   1.4715   1.5268   2.8692   21.462   3.4281   14.788   6.0658 6.673495 6.967469 
1 1 1  -16   24   33 o   20.283   3.3736   4.6527   0.9133   4.4698   1.5145   4.9306   2.3009   20.153   3.8966   20.412   5.5083 -0.2592316 6.747178 
1 1 1  -16   24   34 o   22.031   3.1486   5.6314   0.9097   6.5894   1.5514   4.2731   2.1995   25.084   3.0924   18.979   5.4856 6.105135 6.297166 
1 1 1  -16   24   35 o   12.026   3.2679   1.0599   0.8391   1.9661   1.3916  -0.3164   2.1135   13.351   4.4473   10.701   4.7893 2.650002 6.535753 
1 1 1  -16   24   36 o   21.139   3.2099   5.4054   0.8860   6.1747   1.4469   4.1902   2.2856   24.099   3.0020   18.178   5.6746 5.920713 6.419714 
1 1 1  -16   24   37 o   38.918   2.4581   16.994   1.2215   19.157   2.0613   13.849   2.9983   42.880   2.4036   34.957   4.2886 7.923485 4.916180 
1 1 1  -16   24   38 o   17.206   3.2733   3.6055   0.9332   5.6371   1.7664   1.3302   1.9784   22.018   4.1630   12.395   5.0525 9.622706 6.546611 
1 1 1  -16   25    1 o   35.412   0.8518   12.603   0.4206   11.907   0.9124   13.197   0.7803   34.501   1.3223   36.324   1.0741 -1.823299 1.703531 
1 1 1  -16   25    2 o  162.646   2.0799  251.478   3.6431  298.488   13.179  233.518   5.0350  172.520   3.8195  152.772   1.6479 19.74767 4.159844 
1 1 1  -16   25    3 f   60.558   1.9365   36.681   1.6540   32.674   3.1826   41.017   3.4437   57.117   2.7860   63.999   2.6904 -6.881813 3.873040 
1 1 1  -16   25    4 o   34.270   2.8942   11.752   1.3831   12.107   3.0904   11.465   2.5037   34.726   4.4497   33.813   3.7022 0.9127655 5.788501 
1 1 1  -16   25    5 o   19.163   4.4469   3.5248   1.4031   4.1288   2.7863   2.9123   2.8262   20.258   6.2537   18.069   6.3238 2.189167 8.893778 
1 1 1  -16   25    6 o  122.020   2.4223  149.640   4.1590  156.982   8.0179  141.727   8.6415  125.157   3.2031  118.883   3.6345 6.273689 4.844520 
1 1 1  -16   25    7 o  122.071   1.7285  152.366   2.3473  141.241   7.5479  157.388   3.4068  118.713   3.1791  125.429   1.3581 -6.716217 3.457001 
1 1 1  -16   25    8 o   93.181   1.5966   88.748   1.6407   82.422   5.3391   91.555   2.3685   90.694   2.9435   95.667   1.2379 -4.972809 3.193187 
1 1 1  -16   25    9 o   31.216   2.8597   9.7212   0.5051   10.242   3.4130   9.6307   0.5929   31.403   5.6390   31.030   0.9554 0.3733158 5.719344 
1 1 1  -16   25   10 o  128.853   1.4974  166.131   2.6450  166.942   6.1870  165.525   4.6203  129.105   2.3961  128.600   1.7964 0.5050049 2.994706 
1 1 1  -16   25   11 o   22.487   2.3776   5.4495   0.5394   4.5281   1.8125   5.8399   0.7680   20.816   4.4817   24.157   1.5896 -3.340399 4.755278 
1 1 1  -16   25   12 o  161.693   1.8634  262.345   4.2068  258.616   9.2221  265.473   7.7353  160.601   2.8711  162.784   2.3759 -2.183533 3.726724 
1 1 1  -16   25   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   25   14 o   93.958   1.4025   88.554   1.8465   86.959   3.9813   89.933   3.4437   93.155   2.1369   94.762   1.8170 -1.606659 2.805012 
1 1 1  -16   25   15 o  122.073   1.6523  149.804   2.8306  143.892   6.0088  155.068   5.3514  119.765   2.5086  124.381   2.1512 -4.616180 3.304659 
1 1 1  -16   25   16 f   67.533   1.2547   44.484   1.1310   51.981   2.9430   39.804   1.8371   72.014   2.0433   63.053   1.4568 8.960915 2.509463 
1 1 1  -16   25   17 o   22.017   2.1382   4.4725   0.6011   6.6662   1.7971   3.3700   0.9032   25.714   3.4945   18.320   2.4650 7.393547 4.276383 
1 1 1  -16   25   18 o   81.608   1.3864   65.928   1.5768   76.047   3.6219   58.125   2.7924   87.068   2.0799   76.147   1.8336 10.92137 2.772739 
1 1 1  -16   25   19 o   81.489   1.4776   65.476   1.6657   76.821   3.9475   57.194   2.8815   87.465   2.2566   75.514   1.9079 11.95074 2.955109 
1 1 1  -16   25   20 o   23.582   1.9288   5.4174   0.6245   4.1134   1.0537   7.3144   1.5329   20.219   2.6057   26.945   2.8445 -6.726755 3.857598 
1 1 1  -16   25   21 o   37.264   1.6501   13.755   0.8265   12.859   1.3701   15.117   2.0828   35.792   1.9140   38.736   2.6885 -2.943939 3.300194 
1 1 1  -16   25   22 o   37.494   1.5027   14.518   0.7508   16.401   1.3179   12.024   1.7449   40.437   1.6295   34.550   2.5252 5.887566 3.005323 
1 1 1  -16   25   23 o   62.600   1.4583   40.177   1.2312   44.421   2.1780   34.658   2.8324   66.539   1.6367   58.661   2.4142 7.878433 2.916676 
1 1 1  -16   25   24 o   75.766   1.5517   57.466   1.5672   56.135   2.5989   59.489   3.9475   74.762   1.7381   76.769   2.5710 -2.006500 3.103427 
1 1 1  -16   25   25 o   34.827   1.8299   12.490   0.8321   13.339   1.3885   11.222   2.0767   36.415   1.9065   33.238   3.1239 3.177208 3.659772 
1 1 1  -16   25   26 o   50.449   1.5815   26.091   1.0735   28.100   1.8708   23.387   2.5190   52.851   1.7699   48.047   2.6215 4.804871 3.163003 
1 1 1  -16   25   27 o   54.840   1.6319   31.625   1.1369   35.479   1.8831   25.753   2.8692   59.395   1.5853   50.285   2.8530 9.109871 3.263835 
1 1 1  -16   25   28 o   33.204   2.4220   11.440   1.0805   11.778   1.8493   10.964   2.5989   33.985   2.7208   32.424   4.0077 1.561157 4.844065 
1 1 1  -16   25   29 o   13.125   3.6810   1.1521   0.9801   1.4776   1.5636   0.6052   2.6266   12.791   4.6807   13.460   5.6824 -0.6681852 7.361940 
1 1 1  -16   25   30 o   30.414   2.5952   8.9104   1.0199   6.5802   1.5514   13.382   2.9768   25.261   3.0706   35.566   4.1848 -10.30490 5.190490 
1 1 1  -16   25   31 o   17.295   4.1024   3.1083   1.0637   2.3531   1.6128   4.5711   3.1242   14.775   4.7868   19.815   6.6637 -5.040192 8.204719 
1 1 1  -16   25   32 o   21.642   3.8796   5.1065   1.0776   3.9690   1.6374   7.2960   3.1519   18.801   4.4233   24.483   6.3750 -5.681866 7.759276 
1 1 1  -16   25   33 o   17.900   4.0668   3.5980   1.2283   4.6387   1.8586   1.5698   3.6219   20.154   4.6940   15.646   6.6423 4.508138 8.133500 
1 1 1  -16   25   34 o   16.976   4.1212   3.1269   1.0185   2.5037   1.4561   4.5773   3.3884   14.847   4.5084   19.105   6.9002 -4.257802 8.242440 
1 1 1  -16   25   35 o   32.582   3.0614   12.352   1.1166   13.480   1.7265   10.288   3.1611   36.083   2.3923   29.081   5.6360 7.001575 6.122751 
1 1 1  -16   25   36 o   13.733   3.4553   1.2794   1.0295   3.1396   1.4561  -3.2102   3.5144   16.346   4.3688   11.121   5.3544 5.225426 6.910608 
1 1 1  -16   25   37 o   45.868   2.6136   23.272   1.3696   23.378   2.0275   23.052   4.2209   47.510   2.1338   44.226   4.7720 3.283691 5.227292 
1 1 1  -16   25   38 o   17.530   4.2544   4.1544   1.2772   4.3469   2.2149   3.8922   3.0167   18.168   5.5691   16.892   6.4332 1.276323 8.508901 
1 1 1  -16   26    1 o   93.564   1.7950   75.776   1.3889  110.509   7.2100   67.489   1.7203  104.986   3.4338   82.142   1.0472 22.84432 3.589909 
1 1 1  -16   26    2 o  107.341   2.0693  115.455   3.1394  116.226   6.1716  114.656   6.3898  107.710   2.8649  106.972   2.9867 0.7382813 4.138589 
1 1 1  -16   26    3 o   43.939   2.7403   19.397   1.6985   18.616   3.4836   20.140   3.3147   43.068   4.0444   44.809   3.6987 -1.741219 5.480605 
1 1 1  -16   26    4 o   90.194   2.3800   81.654   3.0246   71.928   5.9259   91.794   6.1778   84.692   3.4985   95.696   3.2278 -11.00364 4.760065 
1 1 1  -16   26    5 o   41.768   2.7173   17.664   1.5456   18.567   2.7187   16.475   3.5819   43.039   3.1584   40.497   4.4225 2.542534 5.434538 
1 1 1  -16   26    6 o  164.730   2.7796  272.599   6.4673  255.999   12.905  289.275   12.964  159.682   4.0410  169.779   3.8179 -10.09729 5.559282 
1 1 1  -16   26    7 o  187.269   2.9107  352.063   7.7041  370.888   15.747  334.031   15.084  192.172   4.0971  182.366   4.1355 9.805893 5.821409 
1 1 1  -16   26    8 o  242.413   3.5577  591.866   12.164  596.690   23.421  586.653   25.310  243.512   4.8090  241.313   5.2443 2.198486 7.115379 
1 1 1  -16   26    9 o   68.597   1.6717   43.808   0.9673   53.327   4.6756   41.325   1.2196   72.918   3.2061   64.276   0.9487 8.641968 3.343483 
1 1 1  -16   26   10 o  195.811   1.9382  384.618   5.2807  381.284   11.750  387.339   9.5908  194.992   3.0130  196.629   2.4388 -1.636856 3.876360 
1 1 1  -16   26   11 o  148.473   2.8460   0.0000   0.0000  ?   ?   221.064   8.4511  ?   ?   148.473   2.8460      ?      ? 
1 1 1  -16   26   12 o   53.267   1.5196   0.0000   0.0000  ?   ?    28.401   1.6189  ?   ?    53.267   1.5196      ?      ? 
1 1 1  -16   26   13 o   12.321   2.3018   0.7858   0.4134   3.9383   1.4746  -0.4424   0.5745   19.431   3.9318   5.2107   2.3945 14.22018 4.603547 
1 1 1  -16   26   14 o   37.829   1.5017   13.127   0.6781   18.300   2.2333   10.872   0.9738   42.704   2.6149   32.954   1.4775 9.749870 3.003485 
1 1 1  -16   26   15 o   89.965   1.4460   81.513   1.7757   78.585   4.1411   83.712   3.1089   88.511   2.3393   91.420   1.7003 -2.908287 2.891944 
1 1 1  -16   26   16 o   64.486   1.3677   40.673   1.1470   46.080   3.1150   37.521   1.8155   67.762   2.2985   61.210   1.4831 6.552788 2.735409 
1 1 1  -16   26   17 o  109.166   1.6193  118.535   2.4613  130.462   5.6279  109.265   4.3745  113.969   2.4691  104.364   2.0958 9.604645 3.238609 
1 1 1  -16   26   18 o   75.822   1.4146   56.852   1.4630   63.034   3.5697   52.559   2.4791   79.232   2.2527   72.412   1.7118 6.820229 2.829268 
1 1 1  -16   26   19 o   60.799   1.4741   36.825   1.2000   38.612   3.0075   35.638   1.9968   61.974   2.4264   59.623   1.6745 2.351906 2.948124 
1 1 1  -16   26   20 o   39.237   1.4939   15.341   0.7880   14.804   1.3179   16.140   1.9599   38.419   1.7151   40.055   2.4466 -1.635509 2.987882 
1 1 1  -16   26   21 o   91.106   1.4457   83.977   1.7641   86.560   2.9983   80.287   4.2854   92.901   1.6137   89.312   2.3991 3.588356 2.891341 
1 1 1  -16   26   22 o   65.577   1.3778   43.342   1.1975   43.917   1.9937   42.477   2.9983   66.182   1.5062   64.971   2.3074 1.210838 2.755505 
1 1 1  -16   26   23 o   18.942   2.8004   3.3739   0.7502   1.1520   1.1950   7.1209   2.0152   11.461   4.1019   26.422   3.8135 -14.96126 5.600729 
1 1 1  -16   26   24 o   53.903   1.5099   29.577   1.1000   31.227   1.9139   27.347   2.5866   55.756   1.7163   52.050   2.4847 3.705902 3.019854 
1 1 1  -16   26   25 o   65.658   1.5607   43.702   1.3840   44.744   2.3777   42.252   3.3116   66.698   1.7824   64.617   2.5625 2.081078 3.121445 
1 1 1  -16   26   26 f   10.893   3.1853  -0.2467   0.9004   1.3578   1.5114  -2.6112   2.2272   12.530   4.6002   9.2559   4.4070 3.274360 6.370580 
1 1 1  -16   26   27 o   32.745   2.0773   10.833   0.8936   10.432   1.4500   11.477   2.3286   32.101   2.2584   33.389   3.4871 -1.287373 4.154540 
1 1 1  -16   26   28 o   26.116   2.5189   6.8326   0.8917   5.6924   1.4684   8.5954   2.2702   23.539   3.1191   28.693   3.9560 -5.154478 5.037713 
1 1 1  -16   26   29 o   13.455   3.6131   1.2763   1.0020   2.2979   1.6650  -0.2673   2.5160   14.782   4.8647   12.127   5.3435 2.654613 7.226211 
1 1 1  -16   26   30 o   31.479   2.5397   9.7995   0.9881   8.5064   1.4746   12.426   2.9952   28.838   2.5566   34.121   4.3891 -5.282558 5.079449 
1 1 1  -16   26   31 o   40.385   2.4645   17.384   1.0698   17.815   1.5299   16.383   3.5574   41.923   1.8246   38.846   4.5788 3.076786 4.928933 
1 1 1  -16   26   32 f   42.618   2.2264   19.284   1.2178   20.269   1.9907   17.732   3.1365   44.507   2.2363   40.729   3.8505 3.777939 4.452797 
1 1 1  -16   26   33 o   28.290   2.7214   8.0659   1.0169   6.1133   1.5944   11.505   2.8078   24.096   3.3084   32.484   4.3218 -8.388126 5.442731 
1 1 1  -16   26   34 o   13.030   3.9129   0.9642   1.1852   1.0875   1.8862   0.7557   3.1887   12.180   4.9439   13.880   6.0665 -1.699987 7.825861 
1 1 1  -16   26   35 o   27.749   3.3825   8.8015   1.1823   8.2606   1.8954   9.6983   3.1427   27.672   3.4248   27.826   5.8339 -0.1539993 6.764925 
1 1 1  -16   26   36 o   24.202   3.6378   8.1835   1.2277   11.111   1.8739   2.6204   3.5604   32.411   2.8909   15.994   6.6766 16.41758 7.275585 
1 1 1  -16   26   37 o   23.119   3.7898   6.4355   1.0396   5.9750   1.4991   7.4772   3.3915   23.512   3.1880   22.725   6.8764 0.7867928 7.579505 
1 1 1  -16   27    1 o  101.400   2.2136  103.433   3.1564  116.997   6.3529   90.040   6.2730  108.044   2.9399   94.755   3.3101 13.28909 4.427204 
1 1 1  -16   27    2 o   14.965   3.8101   1.7796   1.0559   0.8847   2.0890   2.6941   2.1350   13.202   5.2653   16.729   5.5086 -3.527367 7.620298 
1 1 1  -16   27    3 f   48.348   2.5837   23.427   1.7580   20.032   3.3608   27.150   3.6864   44.675   3.7613   52.021   3.5432 -7.345543 5.167357 
1 1 1  -16   27    4 o   37.360   3.1272   14.059   1.6279   17.796   3.4437   10.709   3.0874   42.092   4.0907   32.628   4.7311 9.464218 6.254388 
1 1 1  -16   27    5 o  114.567   2.2871  131.345   3.6977  139.899   7.7875  123.611   7.0410  118.104   3.2969  111.029   3.1708 7.075577 4.574209 
1 1 1  -16   27    6 o  133.435   2.3492  177.042   4.3896  199.038   9.8242  159.277   7.9350  140.840   3.4877  126.030   3.1481 14.81069 4.698349 
1 1 1  -16   27    7 o  128.355   2.5395  165.291   4.5978  167.301   9.6307  163.455   8.7982  129.082   3.7305  127.628   3.4468 1.454521 5.079061 
1 1 1  -16   27    8 o  159.510   2.8981  254.807   6.4782  267.921   14.257  243.886   11.873  163.202   4.3680  155.819   3.8100 7.382950 5.796105 
1 1 1  -16   27    9 o   76.086   2.5872   57.945   2.7592   60.835   6.0641   55.533   5.0627   77.797   3.8974   74.374   3.4035 3.422417 5.174319 
1 1 1  -16   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   27   11 o   65.978   1.1875   42.853   0.9434   45.868   2.8508   41.361   1.4100   67.660   2.1067   64.296   1.0965 3.364067 2.375009 
1 1 1  -16   27   12 o  124.373   1.4339  155.104   2.5027  153.471   5.3729  156.527   4.6848  123.742   2.1710  125.005   1.8738 -1.262512 2.867860 
1 1 1  -16   27   13 o  124.417   1.5501  153.177   2.6710  172.533   6.2577  138.762   4.6602  131.157   2.3856  117.677   1.9801 13.48016 3.100259 
1 1 1  -16   27   14 o   43.649   1.5293   19.612   0.8301   17.344   2.2426   20.945   1.3179   41.559   2.6980   45.738   1.4407 -4.178944 3.058590 
1 1 1  -16   27   15 o   31.765   1.6510   10.188   0.6702   9.8888   1.7879   10.368   1.0721   31.360   2.8506   32.169   1.6664 -0.8089447 3.301933 
1 1 1  -16   27   16 o   49.768   1.3377   25.252   0.9099   21.771   2.0244   28.093   1.6527   46.580   2.1731   52.957   1.5605 -6.376438 2.675315 
1 1 1  -16   27   17 o   44.478   1.4624   19.231   0.8799   23.670   2.2456   16.371   1.4469   48.548   2.3128   40.409   1.7903 8.138817 2.924791 
1 1 1  -16   27   18 o   15.714   3.1991   2.1765   0.6997   4.5466   2.1074   0.9984   1.0476   20.678   5.1169   10.750   3.8412 9.928440 6.398193 
1 1 1  -16   27   19 o   49.200   1.4619   23.294   0.9535   29.503   2.5651   19.621   1.5176   54.168   2.3678   44.231   1.7155 9.936371 2.923894 
1 1 1  -16   27   20 o   20.819   3.1502   4.5177   0.8842   5.3914   2.0613   3.8615   1.5483   22.535   4.7249   19.104   4.1677 3.431202 6.300411 
1 1 1  -16   27   21 f   40.114   1.6109   16.486   0.8159   17.329   1.3056   15.080   2.1750   41.569   1.5704   38.658   2.8131 2.911415 3.221748 
1 1 1  -16   27   22 o   30.425   1.7660   9.2641   0.7163   8.9856   1.1858   9.6891   1.8094   29.898   1.9830   30.953   2.9229 -1.054434 3.532083 
1 1 1  -16   27   23 o   90.479   1.5865   82.830   1.9148   84.342   3.2225   80.615   4.7186   91.630   1.7585   89.329   2.6411 2.300606 3.172966 
1 1 1  -16   27   24 o   12.926   3.2376   1.3148   0.7161   0.4639   1.1520   2.7126   1.8924   9.6576   3.8868   16.194   5.1789 -6.536801 6.475233 
1 1 1  -16   27   25 o   26.006   2.7530   7.2318   0.8266   7.6001   1.2687   6.5434   2.3716   27.424   2.3132   24.587   4.9966 2.837221 5.506073 
1 1 1  -16   27   26 o   28.832   2.3836   8.5625   0.9169   8.6999   1.5452   8.3620   2.2548   29.261   2.6404   28.404   3.9692 0.8563499 4.767221 
1 1 1  -16   27   27 o   54.446   1.6787   30.711   1.1618   32.560   1.8801   27.719   3.0413   56.849   1.6536   52.044   2.9219 4.805466 3.357310 
1 1 1  -16   27   28 o   14.052   3.6263   1.7852   0.8818   1.9231   1.3640   1.5329   2.4945   13.595   4.4018   14.509   5.7641 -0.9134789 7.252615 
1 1 1  -16   27   29 o   29.504   2.4151   8.5219   0.9344   6.7400   1.4561   11.714   2.6081   25.620   2.8418   33.389   3.9057 -7.769033 4.830142 
1 1 1  -16   27   30 o   11.201   3.4421   0.2996   0.8045   0.1720   1.1336   0.6113   2.7709   8.8526   3.7350   13.550   5.7828 -4.697102 6.884127 
1 1 1  -16   27   31 o   20.909   3.5688   5.1456   0.9585   5.7969   1.4131   3.7724   2.9798   23.623   2.9910   18.196   6.4808 5.427441 7.137663 
1 1 1  -16   27   32 o   23.643   3.7006   5.7913   1.0565   3.9690   1.5391   9.7812   3.3700   18.822   4.1967   28.463   6.0964 -9.641222 7.401274 
1 1 1  -16   27   33 o   26.946   3.7220   9.3717   1.2016   11.554   1.8770   5.4897   3.3393   33.283   2.8198   20.608   6.8892 12.67466 7.443899 
1 1 1  -16   27   34 o   42.355   2.6349   20.083   1.2941   21.562   1.9784   17.286   3.7417   45.787   2.1604   38.922   4.8067 6.865612 5.269854 
1 1 1  -16   27   35 o   12.772   3.6380   1.3801   1.0266   1.8985   1.9323   0.7926   2.1903   13.475   5.1438   12.069   5.1459 1.405388 7.275949 
1 1 1  -16   27   36 o   19.402   4.3739   4.8543   1.2820   3.5051   2.0797   7.0226   3.3423   16.676   5.4368   22.129   6.8530 -5.453054 8.747746 
1 1 1  -16   27   37 o   16.089   4.2703   2.7931   1.2631   0.6666   1.9907   6.4850   3.4560   11.382   4.8808   20.796   7.0086 -9.414105 8.540634 
1 1 1  -16   28    1 o   76.887   2.9766   0.0000   0.0000  ?   ?    59.271   4.5773  ?   ?    76.887   2.9766      ?      ? 
1 1 1  -16   28    2 o   71.720   2.6514   0.0000   0.0000  ?   ?    51.545   3.8031  ?   ?    71.720   2.6514      ?      ? 
1 1 1  -16   28    3 o   53.333   3.7440   0.0000   0.0000  ?   ?    28.563   3.9936  ?   ?    53.333   3.7440      ?      ? 
1 1 1  -16   28    4 o  116.726   2.4516  135.071   3.9989  158.110   9.0808  116.942   7.1455  125.492   3.6181  107.960   3.3093 17.53211 4.903275 
1 1 1  -16   28    5 o   90.609   2.3900   82.512   3.0555   78.625   6.2331   86.249   5.9935   88.499   3.5216   92.719   3.2321 -4.220154 4.779925 
1 1 1  -16   28    6 o   92.844   2.7973   85.443   3.6266   69.793   6.4819  105.320   8.2330   83.335   3.8891  102.353   4.0218 -19.01871 5.594646 
1 1 1  -16   28    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   28    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   28    9 o   86.019   2.0660   74.130   3.5543   74.130   3.5543  ?   ?    86.019   2.0660  ?   ?       ?      ? 
1 1 1  -16   28   10 o   46.583   2.3345   21.756   2.1750   21.756   2.1750  ?   ?    46.583   2.3345  ?   ?       ?      ? 
1 1 1  -16   28   11 o   91.311   1.1958   83.895   1.4273   81.746   3.6649   85.266   2.3378   90.320   2.0288   92.302   1.2664 -1.982742 2.391634 
1 1 1  -16   28   12 o   73.374   1.2478   54.498   1.1683   51.732   3.1027   56.168   1.8739   71.835   2.1596   74.914   1.2507 -3.079025 2.495641 
1 1 1  -16   28   13 o   31.561   1.5615   9.8891   0.5825   10.291   1.7910   9.6952   0.8632   32.004   2.7981   31.119   1.3870 0.8848381 3.122963 
1 1 1  -16   28   14 o   98.626   1.4348   94.784   1.8782  111.381   4.9521   84.643   3.0259  105.336   2.3506   91.915   1.6460 13.42076 2.869626 
1 1 1  -16   28   15 o   54.176   1.3574   28.301   0.9466   34.105   2.6634   25.101   1.4684   58.289   2.2847   50.062   1.4666 8.227047 2.714888 
1 1 1  -16   28   16 o   42.475   1.5800   17.962   0.8468   18.675   2.3593   17.563   1.3210   43.084   2.7380   41.866   1.5776 1.218414 3.159988 
1 1 1  -16   28   17 o   17.568   2.7654   3.1300   0.6391   4.0059   1.6466   2.5743   1.0445   19.476   4.3397   15.660   3.4289 3.816314 5.530849 
1 1 1  -16   28   18 o   71.518   1.4589   51.477   1.4150   50.651   3.3761   52.073   2.4361   70.974   2.3784   72.061   1.6903 -1.087662 2.917877 
1 1 1  -16   28   19 f   25.357   2.8409   7.2441   0.8497   4.7155   2.1596   8.8842   1.4008   20.999   5.1699   29.716   2.3571 -8.716513 5.681844 
1 1 1  -16   28   20 o   52.238   1.6057   27.127   1.1360   29.371   2.8017   25.596   1.9108   53.988   2.5947   50.489   1.8923 3.498734 3.211429 
1 1 1  -16   28   21 o   63.785   1.3615   41.438   1.1938   45.641   2.1842   36.372   2.6327   67.445   1.6192   60.125   2.1893 7.319386 2.723081 
1 1 1  -16   28   22 o   30.845   1.7630   9.8720   0.7305   11.434   1.3148   7.9196   1.6435   33.722   1.9495   27.969   2.9381 5.753382 3.526059 
1 1 1  -16   28   23 o   12.516   3.2444   1.2993   0.7310   0.9830   1.2534   1.7418   1.7541   11.151   4.1722   13.882   4.9695 -2.730495 6.488703 
1 1 1  -16   28   24 o   67.219   1.4795   45.328   1.3104   44.498   2.1443   46.633   3.3700   66.544   1.6112   67.894   2.4818 -1.350479 2.958909 
1 1 1  -16   28   25 o   22.246   2.8405   5.3102   0.8055   5.6617   1.3363   4.7770   2.0275   23.585   2.8330   20.908   4.9243 2.677322 5.681087 
1 1 1  -16   28   26 o   46.575   1.7632   21.862   1.1058   21.080   1.8555   23.015   2.7371   45.674   2.0312   47.475   2.8827 -1.801308 3.526457 
1 1 1  -16   28   27 o   20.748   3.1639   4.5321   0.8444   3.9383   1.3455   5.5327   2.2671   19.204   3.6354   22.292   5.1794 -3.087595 6.327883 
1 1 1  -16   28   28 o   19.218   3.5335   3.9520   0.8644   3.6618   1.2841   4.5496   2.6450   18.476   3.6036   19.961   6.0792 -1.485510 7.067031 
1 1 1  -16   28   29 o   34.630   2.5747   13.043   1.1183   14.635   1.8401   10.577   2.8508   37.862   2.4300   31.398   4.5399 6.464670 5.149304 
1 1 1  -16   28   30 o   33.451   2.1350   11.427   0.9931   9.8150   1.7418   13.566   2.3101   30.826   2.8253   36.077   3.2017 -5.251587 4.269998 
1 1 1  -16   28   31 o   52.123   2.0296   28.148   1.3605   27.964   2.1811   28.453   3.6157   52.354   2.0831   51.891   3.4840 0.4624367 4.059192 
1 1 1  -16   28   32 o   46.803   2.1798   23.118   1.1721   23.538   1.7357   22.244   3.6096   48.140   1.8028   45.467   3.9695 2.672550 4.359653 
1 1 1  -16   28   33 o   22.114   3.5836   5.6582   1.0767   4.4267   1.8555   7.3605   2.5651   19.419   4.7989   24.809   5.3233 -5.389500 7.167111 
1 1 1  -16   28   34 o   12.033   3.5451  -0.1448   1.1721   2.1197   1.8616  -3.9936   3.1642   13.956   5.1072   10.111   4.9180 3.844268 7.090168 
1 1 1  -16   28   35 o   16.952   4.1721   3.2162   1.0386   2.1719   1.4930   5.6033   3.4130   13.807   4.6065   20.097   6.9573 -6.289632 8.344107 
1 1 1  -16   28   36 o   14.737   4.3069   2.2083   1.3019   1.5882   1.9753   3.4068   3.8185   12.847   5.1212   16.627   6.9260 -3.780229 8.613713 
1 1 1  -16   28   37 o   20.481   5.0383   6.5431   1.7537   6.0672   2.9553   7.2376   4.3131   20.425   6.4659   20.537   7.7286 -0.1113224 10.07664 
1 1 1  -16   29    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   29    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   29    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   29    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   29    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   29    6 o   89.300   3.2801   0.0000   0.0000  ?   ?    80.112   5.8583  ?   ?    89.300   3.2801      ?      ? 
1 1 1  -16   29    7 o  125.096   2.4854  157.387   4.3960  153.437   8.7828  161.344   8.8013  123.517   3.5553  126.676   3.4739 -3.159019 4.970768 
1 1 1  -16   29    8 o  108.759   2.2888  118.932   3.4973  139.994   7.2837   99.477   6.7277  118.051   3.0850   99.467   3.3819 18.58400 4.577584 
1 1 1  -16   29    9 o   96.793   2.0995   93.896   4.0643   93.896   4.0643  ?   ?    96.793   2.0995  ?   ?       ?      ? 
1 1 1  -16   29   10 o  105.879   2.1079  112.368   4.4636  112.368   4.4636  ?   ?   105.879   2.1079  ?   ?       ?      ? 
1 1 1  -16   29   11 o   29.500   3.3323   8.7583   1.9661   8.7583   1.9661  ?   ?    29.500   3.3323  ?   ?       ?      ? 
1 1 1  -16   29   12 o   82.508   1.1636   68.901   1.2584   65.022   3.1795   71.442   2.0828   80.534   1.9740   84.482   1.2327 -3.947731 2.327295 
1 1 1  -16   29   13 o   52.038   1.2000   27.987   0.8029   23.654   2.0183   30.849   1.3332   48.562   2.0781   55.514   1.2008 -6.951939 2.400089 
1 1 1  -16   29   14 o   55.593   1.3759   31.473   0.9793   29.101   2.5620   32.941   1.5852   53.833   2.3796   57.354   1.3819 -3.521191 2.751796 
1 1 1  -16   29   15 f   41.831   1.5654   17.009   0.8192   19.593   2.3869   15.658   1.2472   44.132   2.7043   39.530   1.5776 4.601982 3.130851 
1 1 1  -16   29   16 o   62.108   1.3992   39.124   1.1799   36.099   2.7433   41.407   2.0705   59.942   2.2883   64.274   1.6107 -4.332001 2.798332 
1 1 1  -16   29   17 o   31.326   1.7690   9.7258   0.7357   10.605   1.8985   9.1699   1.2012   32.429   2.9272   30.224   1.9871 2.205402 3.537922 
1 1 1  -16   29   18 o   46.907   1.5631   21.365   0.9590   25.559   2.6143   18.936   1.5145   50.370   2.5950   43.443   1.7431 6.927349 3.126119 
1 1 1  -16   29   19 o   88.577   1.5855   78.428   1.9544   83.558   4.4421   74.398   3.4898   91.101   2.4380   86.052   2.0277 5.049187 3.171044 
1 1 1  -16   29   20 o   41.842   1.7192   17.575   1.0045   18.318   2.2395   16.970   1.8217   42.616   2.6275   41.068   2.2179 1.548157 3.438425 
1 1 1  -16   29   21 f   37.970   1.6089   14.310   0.8248   13.348   1.3763   15.750   2.0582   36.443   1.8882   39.497   2.6056 -3.054306 3.217815 
1 1 1  -16   29   22 o   49.134   1.4631   24.275   0.9944   24.069   1.7695   24.539   2.2702   48.935   1.8080   49.333   2.3009 -0.3978539 2.926231 
1 1 1  -16   29   23 o   54.857   1.4849   29.945   1.1158   27.734   1.9077   33.061   2.6880   52.504   1.8167   57.209   2.3493 -4.705013 2.969782 
1 1 1  -16   29   24 o   8.6811   2.6067  -0.8068   0.6608   0.8049   1.0568  -3.4959   1.7633   10.163   3.8253   7.1998   3.5419 2.962739 5.213302 
1 1 1  -16   29   25 o   15.692   3.3989   2.4495   0.8061   1.4776   1.3302   3.9444   2.0459   12.449   4.3401   18.935   5.2321 -6.486344 6.797887 
1 1 1  -16   29   26 o   28.620   2.8213   8.9707   1.0061   10.199   1.7080   7.2100   2.4484   31.614   2.7013   25.626   4.9539 5.988352 5.642583 
1 1 1  -16   29   27 o   38.601   2.1753   15.272   1.0483   15.136   1.6312   15.517   2.9338   38.645   2.1105   38.556   3.8045 0.8880234E-01 4.350684 
1 1 1  -16   29   28 o   31.052   2.4926   9.7047   0.9702   8.8320   1.4807   11.363   2.8140   29.405   2.5178   32.700   4.3027 -3.295166 4.985237 
1 1 1  -16   29   29 o   12.753   3.8110   0.6822   1.0799   0.2857   1.7080   1.3640   2.9368   10.751   4.5627   14.755   6.1055 -4.004348 7.622037 
1 1 1  -16   29   30 o   15.040   3.2820   2.1195   0.8839   0.0829   1.6312   4.5281   1.9292   10.176   4.3923   19.903   4.8779 -9.726652 6.563990 
1 1 1  -16   29   31 o   23.583   3.3140   5.9670   0.8609   5.5235   1.2196   7.0318   2.9276   23.121   2.6374   24.045   6.0807 -0.9236202 6.628006 
1 1 1  -16   29   32 o   14.636   3.4789   1.8613   1.0303   3.6465   1.6067  -1.3302   2.8723   17.807   4.5054   11.465   5.3021 6.342300 6.957836 
1 1 1  -16   29   33 o   29.295   3.7305   10.252   1.0773   10.476   1.4961   9.6768   3.8492   31.834   2.3498   26.757   7.0813 5.077190 7.461015 
1 1 1  -16   29   34 o   43.301   2.5946   19.756   1.4522   17.142   2.2671   24.413   4.0397   40.267   2.8151   46.335   4.3592 -6.067585 5.189191 
1 1 1  -16   29   35 o   24.903   4.0778   7.9412   1.2958   8.0517   1.9814   7.7322   3.7448   27.027   3.6657   22.779   7.2854 4.247438 8.155666 
1 1 1  -16   29   36 o   34.164   3.1826   12.930   1.2706   11.628   1.8555   15.759   4.0305   33.053   2.8069   35.275   5.7129 -2.222591 6.365185 
1 1 1  -16   30    1 f  124.116   2.5005  155.095   4.3829  163.952   8.7429  146.190   8.7890  127.696   3.4233  120.537   3.6458 7.159302 5.001087 
1 1 1  -16   30    2 f   61.750   2.2606   38.445   1.9638   42.891   3.9229   33.989   3.9322   65.355   3.0013   58.145   3.3813 7.209301 4.521163 
1 1 1  -16   30    3 o   19.765   4.4298   3.8710   1.3519   3.6004   2.3132   4.2516   3.2532   18.763   5.6793   20.766   6.7999 -2.002716 8.859632 
1 1 1  -16   30    4 o  155.377   2.6518  243.038   5.8265  243.063   11.566  243.014   11.741  155.393   3.7216  155.362   3.7787 0.3146362E-01 5.303604 
1 1 1  -16   30    5 o   74.042   2.1794   55.410   2.2522   59.188   4.2301   51.109   4.8169   76.792   2.7543   71.293   3.3783 5.499535 4.358744 
1 1 1  -16   30    6 o   81.162   2.3027   65.883   2.6152   62.306   4.7524   70.260   5.8153   78.755   3.0172   83.568   3.4794 -4.813217 4.605356 
1 1 1  -16   30    7 o  116.703   2.3505  138.267   3.8236  154.912   7.3298  120.115   7.9933  124.185   2.9512  109.220   3.6593 14.96437 4.701017 
1 1 1  -16   30    8 o  102.559   2.3324  105.833   3.3701  119.946   6.9458   92.532   6.5464  109.224   3.1796   95.894   3.4134 13.33000 4.664884 
1 1 1  -16   30    9 o   62.525   2.1544   39.199   2.6941   39.199   2.6941  ?   ?    62.525   2.1544  ?   ?       ?      ? 
1 1 1  -16   30   10 o   94.690   2.2791   89.957   4.3162   89.957   4.3162  ?   ?    94.690   2.2791  ?   ?       ?      ? 
1 1 1  -16   30   11 o   68.943   1.9851   47.662   2.7371   47.662   2.7371  ?   ?    68.943   1.9851  ?   ?       ?      ? 
1 1 1  -16   30   12 o   62.839   1.9139   39.592   2.4054   39.592   2.4054  ?   ?    62.839   1.9139  ?   ?       ?      ? 
1 1 1  -16   30   13 o   20.696   2.2980   4.5530   0.4464   4.0796   1.6773   4.7247   0.6083   19.673   4.3775   21.720   1.4002 -2.047272 4.595943 
1 1 1  -16   30   14 o   33.915   1.7283   10.310   0.6336   14.862   2.4054   8.6815   0.8602   38.392   3.1326   29.438   1.4610 8.954750 3.456547 
1 1 1  -16   30   15 o   10.195   2.4004   0.5705   0.5123  -1.0537   1.1889   1.8002   0.9001   7.2850   3.3852   13.104   3.4042 -5.819339 4.800856 
1 1 1  -16   30   16 o   58.929   1.3377   34.731   1.0902   35.819   2.5068   33.893   1.9292   59.719   2.0988   58.139   1.6591 1.580414 2.675381 
1 1 1  -16   30   17 o   58.988   1.3490   34.684   1.1101   37.580   2.5098   32.388   1.9907   61.161   2.0518   56.814   1.7519 4.346085 2.697985 
1 1 1  -16   30   18 o   27.977   1.9663   7.9981   0.7600   6.9396   1.6404   8.9119   1.4162   26.197   3.1310   29.757   2.3796 -3.559769 3.932658 
1 1 1  -16   30   19 o   37.119   1.5728   14.078   0.8058   11.760   1.7142   16.134   1.5206   34.159   2.5091   40.078   1.8971 -5.918716 3.145546 
1 1 1  -16   30   20 o   59.607   1.5272   35.223   1.2350   39.054   3.0536   32.622   2.0736   62.231   2.4534   56.983   1.8195 5.248272 3.054447 
1 1 1  -16   30   21 o   37.869   2.0226   14.652   1.0396   13.680   2.4269   15.381   1.8186   36.680   3.3082   39.058   2.3281 -2.377613 4.045282 
1 1 1  -16   30   22 o   46.342   1.5200   21.611   0.9331   21.446   1.5421   21.863   2.3624   46.194   1.6692   46.490   2.5407 -0.2958603 3.039984 
1 1 1  -16   30   23 o   31.955   1.8761   10.326   0.8388   9.9963   1.5329   10.724   1.8524   31.428   2.4388   32.482   2.8514 -1.053602 3.752109 
1 1 1  -16   30   24 o   48.791   1.5281   23.912   1.0218   23.028   1.7664   25.126   2.4238   47.798   1.8478   49.783   2.4343 -1.985878 3.056205 
1 1 1  -16   30   25 o   41.436   1.7327   17.213   0.9336   16.447   1.4930   18.490   2.4914   40.367   1.8493   42.504   2.9308 -2.136898 3.465427 
1 1 1  -16   30   26 o   32.623   2.1999   10.948   0.9215   10.973   1.4776   10.906   2.4484   32.886   2.2466   32.360   3.7831 0.5266991 4.399880 
1 1 1  -16   30   27 o   18.687   3.3688   3.9273   0.9319   5.0012   1.5237   2.2364   2.3992   21.935   3.4732   15.439   5.7733 6.496265 6.737504 
1 1 1  -16   30   28 o   26.267   2.9786   7.4420   0.9303   7.4496   1.4377   7.4281   2.6358   26.947   2.6676   25.588   5.3265 1.359631 5.957124 
1 1 1  -16   30   29 o   45.873   2.2214   22.834   1.2418   25.304   1.9814   18.687   3.3270   49.890   1.9858   41.856   3.9743 8.033897 4.442836 
1 1 1  -16   30   30 o   24.614   3.4039   7.1484   1.0366   8.1224   1.6650   5.5419   2.7464   27.915   2.9824   21.313   6.1197 6.601595 6.807713 
1 1 1  -16   30   31 o   16.287   3.6882   1.9400   0.8463  -0.0092   1.1612   7.1793   3.1212   8.5385   3.6959   24.035   6.3837 -15.49611 7.376396 
1 1 1  -16   30   32 f   11.181   3.5674   0.0973   0.8984  -0.0123   1.2380   0.3871   3.2747   8.7283   3.7976   13.634   6.0402 -4.905687 7.134815 
1 1 1  -16   30   33 o   13.903   3.9509   0.9724   0.9353  -0.6789   1.2749   5.5204   3.5113   7.8171   3.5817   19.989   7.0435 -12.17210 7.901862 
1 1 1  -16   30   34 o   11.747   3.6329   0.5350   0.9607   0.7465   1.3517   0.0154   3.3208   10.373   4.1955   13.122   5.9320 -2.749346 7.265747 
1 1 1  -16   30   35 o   11.128   3.7171  -1.1283   1.0996  -2.5498   1.5636   2.2395   3.7048   6.9249   3.3862   15.331   6.6183 -8.406368 7.434248 
1 1 1  -16   30   36 o   14.327   4.1410   1.7591   1.4356   4.1810   2.9276  -0.5714   2.8170   17.242   6.3913   11.411   5.2671 5.831738 8.281973 
1 1 1  -16   31    1 o   44.625   2.4503   20.190   1.4705   20.899   2.5190   19.197   3.5328   45.624   2.7607   43.626   4.0490 1.997543 4.900548 
1 1 1  -16   31    2 o   13.053   4.0253  -0.9411   1.4445  -2.5774   2.8201   0.7772   2.9614   11.131   5.1884   14.974   6.1556 -3.843006 8.050515 
1 1 1  -16   31    3 o   72.555   2.1402   53.045   2.1691   54.620   4.0212   51.201   4.7094   73.760   2.7259   71.349   3.3002 2.411110 4.280415 
1 1 1  -16   31    4 f   67.097   2.1062   45.157   1.9955   48.356   4.1687   42.218   3.8277   69.371   3.0047   64.824   2.9524 4.546539 4.212426 
1 1 1  -16   31    5 o  143.897   2.5215  208.540   5.1253  209.550   9.9932  207.477   10.522  144.283   3.4631  143.510   3.6658 0.7723694 5.042900 
1 1 1  -16   31    6 o   54.620   2.5247   30.011   1.9464   32.984   4.0458   27.255   3.7509   57.227   3.5349   52.013   3.6058 5.214508 5.049459 
1 1 1  -16   31    7 o  119.164   2.5696  142.384   4.3095  161.667   9.3051  125.749   8.0271  126.629   3.6742  111.699   3.5932 14.92915 5.139113 
1 1 1  -16   31    8 o   98.234   2.3962   97.432   3.3172  102.672   6.4727   91.923   6.8045  100.988   3.2047   95.480   3.5633 5.507874 4.792417 
1 1 1  -16   31    9 o   28.976   3.3184   8.4603   1.9231   8.4603   1.9231  ?   ?    28.976   3.3184  ?   ?       ?      ? 
1 1 1  -16   31   10 o   56.637   1.9635   32.167   2.2241   32.167   2.2241  ?   ?    56.637   1.9635  ?   ?       ?      ? 
1 1 1  -16   31   11 o   21.036   4.5745   4.6664   1.8708   4.6664   1.8708  ?   ?    21.036   4.5745  ?   ?       ?      ? 
1 1 1  -16   31   12 f   56.082   2.2924   31.586   2.5713   31.586   2.5713  ?   ?    56.082   2.2924  ?   ?       ?      ? 
1 1 1  -16   31   13 o   19.037   4.0216   3.8123   1.4838   3.8123   1.4838  ?   ?    19.037   4.0216  ?   ?       ?      ? 
1 1 1  -16   31   14 o   39.623   1.2846   13.636   0.5627   21.750   2.1289   10.721   0.7649   46.523   2.2880   32.723   1.1688 13.80064 2.569248 
1 1 1  -16   31   15 f   68.771   1.2802   47.465   1.2133   47.349   2.7894   47.555   2.1473   68.667   2.0311   68.875   1.5589 -0.2081985 2.560355 
1 1 1  -16   31   16 o   65.534   1.4028   42.732   1.2502   45.650   3.0413   40.695   2.1228   67.373   2.2570   63.694   1.6664 3.679543 2.805532 
1 1 1  -16   31   17 o   7.3310   2.3367  -0.5349   0.5060  -1.0752   1.2288  -0.1567   0.8602   7.4113   3.4430   7.2507   3.1601 0.1606312 4.673358 
1 1 1  -16   31   18 o   39.272   1.5989   15.433   0.8528   16.060   2.0644   14.991   1.4531   39.910   2.5863   38.634   1.8805 1.276020 3.197723 
1 1 1  -16   31   19 o   67.346   1.3424   45.109   1.2661   52.476   2.8385   39.177   2.2856   72.246   1.9645   62.446   1.8300 9.799931 2.684829 
1 1 1  -16   31   20 o  107.546   1.6065  116.035   2.4309  126.247   5.2654  107.277   4.5158  111.891   2.3529  103.201   2.1879 8.690025 3.212961 
1 1 1  -16   31   21 o   55.603   1.7357   31.145   1.3595   33.279   2.9123   29.276   2.5498   57.364   2.5384   53.843   2.3678 3.521133 3.471310 
1 1 1  -16   31   22 o   22.913   2.7729   5.5834   0.7358   5.7569   1.1151   5.2470   2.1627   23.866   2.3363   21.960   5.0298 1.905354 5.545876 
1 1 1  -16   31   23 o   40.602   1.8486   16.251   0.9708   14.767   1.5237   18.856   2.6757   38.255   1.9915   42.950   3.1149 -4.694675 3.697166 
1 1 1  -16   31   24 o   38.675   1.7889   14.661   0.9293   12.331   1.5084   18.401   2.4207   34.902   2.1608   42.447   2.8515 -7.544048 3.577736 
1 1 1  -16   31   25 o   23.857   2.9558   5.7324   0.8485   4.9428   1.2687   7.3267   2.5620   21.975   2.8868   25.739   5.1589 -3.764603 5.911657 
1 1 1  -16   31   26 o   28.326   3.1493   8.1066   1.0419   7.0042   1.5268   10.476   3.2809   26.114   2.9233   30.538   5.5790 -4.423725 6.298504 
1 1 1  -16   31   27 o   42.917   2.3099   19.971   1.2445   22.819   2.0644   15.649   3.1334   47.377   2.1787   38.458   4.0739 8.919540 4.619852 
1 1 1  -16   31   28 o   50.493   2.0696   26.109   1.3082   25.430   2.0306   27.338   3.6772   50.016   2.0300   50.969   3.6072 -0.9538383 4.139190 
1 1 1  -16   31   29 o   23.254   3.5825   6.6036   1.0766   7.9933   1.6927   4.1748   2.9583   27.698   3.0556   18.811   6.4807 8.886480 7.164956 
1 1 1  -16   31   30 o   22.431   3.6986   6.2705   1.1692   8.0763   1.8371   3.1089   3.2164   27.708   3.3151   17.155   6.6128 10.55275 7.397198 
1 1 1  -16   31   31 o   21.061   3.5185   5.3463   0.9591   5.9781   1.4469   4.1042   2.8447   23.845   3.0340   18.277   6.3494 5.567898 7.037019 
1 1 1  -16   31   32 o   12.503   3.5527   0.7844   1.0056   1.9722   1.4623  -1.8309   3.2195   13.386   4.5589   11.619   5.4502 1.767395 7.105471 
1 1 1  -16   31   33 o   41.807   2.4412   18.602   1.3165   17.421   2.0890   20.613   3.5604   40.790   2.5606   42.823   4.1571 -2.033241 4.882483 
1 1 1  -16   31   34 o   17.897   4.4329   3.9561   1.1867   3.2287   1.6804   5.7047   4.0397   16.292   4.8224   19.502   7.4396 -3.210348 8.865788 
1 1 1  -16   31   35 o   32.217   3.5479   11.398   1.2070   9.6031   1.6742   16.036   4.3254   30.051   2.7857   34.383   6.5262 -4.331688 7.095892 
1 1 1  -16   32    1 o   26.306   4.1902   7.3061   1.6034   10.617   3.2379   4.0581   3.1764   32.325   5.0084   20.287   6.7191 12.03784 8.380372 
1 1 1  -16   32    2 o   31.974   3.4460   10.926   1.4048   12.641   2.4515   8.6231   3.2901   35.419   3.4606   28.529   5.9601 6.889688 6.891937 
1 1 1  -16   32    3 o  103.146   2.3689  106.100   3.3909   97.972   5.9720  116.779   7.8459   98.689   3.0256  107.603   3.6458 -8.913734 4.737720 
1 1 1  -16   32    4 o   39.459   2.8861   15.685   1.5566   15.369   2.6911   16.119   3.6925   39.051   3.4456   39.867   4.6311 -0.8160667 5.772277 
1 1 1  -16   32    5 o   24.351   4.5346   6.1488   1.6560   3.3362   3.0843   9.4095   3.5758   18.946   6.6085   29.757   6.2112 -10.81118 9.069269 
1 1 1  -16   32    6 o  122.633   2.4986  151.722   4.3249  152.340   8.3620  151.059   8.9579  122.931   3.4011  122.335   3.6612 0.5957565 4.997204 
1 1 1  -16   32    7 f   33.548   3.7918   11.787   1.7239   14.005   3.4038   9.5109   3.4929   37.147   4.5815   29.948   6.0433 7.198565 7.583631 
1 1 1  -16   32    8 o   23.946   4.6267   5.9498   1.7325   9.1699   3.4959   2.7863   3.4345   29.356   6.1519   18.536   6.9122 10.81980 9.253329 
1 1 1  -16   32    9 f  133.578   2.4332  179.230   6.5003  179.230   6.5003  ?   ?   133.578   2.4332  ?   ?       ?      ? 
1 1 1  -16   32   10 o   37.237   2.6936   13.947   2.0060   13.947   2.0060  ?   ?    37.237   2.6936  ?   ?       ?      ? 
1 1 1  -16   32   11 o   47.188   2.1451   22.355   2.0244   22.355   2.0244  ?   ?    47.188   2.1451  ?   ?       ?      ? 
1 1 1  -16   32   12 o  101.599   2.1483  103.655   4.3653  103.655   4.3653  ?   ?   101.599   2.1483  ?   ?       ?      ? 
1 1 1  -16   32   13 o   51.554   2.4491   26.733   2.5252   26.733   2.5252  ?   ?    51.554   2.4491  ?   ?       ?      ? 
1 1 1  -16   32   14 o   62.363   2.3226   39.113   2.8969   39.113   2.8969  ?   ?    62.363   2.3226  ?   ?       ?      ? 
1 1 1  -16   32   15 o   75.326   1.2708   55.855   1.2485   61.741   3.3485   52.356   1.9907   78.373   2.1362   72.280   1.3770 6.093086 2.541616 
1 1 1  -16   32   16 o   52.049   1.5702   27.352   1.0663   26.772   2.7494   27.719   1.7418   51.532   2.6677   52.566   1.6568 -1.033810 3.140330 
1 1 1  -16   32   17 o   55.769   1.5032   30.887   1.1033   33.101   2.8815   29.513   1.7879   57.305   2.5142   54.232   1.6484 3.072155 3.006402 
1 1 1  -16   32   18 o   56.135   1.5413   31.167   1.1799   35.359   2.8969   28.287   1.9907   59.215   2.4461   53.055   1.8760 6.160370 3.082675 
1 1 1  -16   32   19 o   40.412   1.8375   16.582   1.0035   16.005   2.3962   16.997   1.7265   39.733   3.0153   41.091   2.1008 -1.357254 3.674976 
1 1 1  -16   32   20 o   35.147   1.8750   12.583   0.9222   11.326   1.9261   13.738   1.7695   33.413   2.8823   36.880   2.3990 -3.466595 3.750012 
1 1 1  -16   32   21 o   67.851   1.4673   45.915   1.3850   51.428   3.1887   41.681   2.4484   71.368   2.2340   64.335   1.9029 7.033401 2.934560 
1 1 1  -16   32   22 o   53.991   1.7146   30.368   1.2052   33.525   2.0337   25.777   2.9583   57.699   1.7623   50.283   2.9417 7.415848 3.429173 
1 1 1  -16   32   23 o   9.5525   3.0709  -0.4738   0.7277  -0.5652   1.0598  -0.2734   2.3224   7.3499   3.3353   11.755   5.1573 -4.405214 6.141809 
1 1 1  -16   32   24 o   40.579   1.9195   16.255   0.9911   14.758   1.5299   19.010   2.8140   38.201   2.0024   42.956   3.2754 -4.755211 3.838947 
1 1 1  -16   32   25 o   47.909   1.9347   24.115   1.2485   28.118   2.2702   19.225   2.7740   52.651   2.1559   43.166   3.2132 9.485550 3.869428 
1 1 1  -16   32   26 o   15.231   3.5091   2.2388   0.9294   3.2901   1.3885   0.1106   2.8109   17.333   4.0704   13.128   5.7173 4.204810 7.018239 
1 1 1  -16   32   27 o   10.324   3.1311   0.0308   0.6541  -0.6451   0.9277   1.6466   2.2180   6.6111   3.0402   14.037   5.4746 -7.425579 6.262124 
1 1 1  -16   32   28 o   20.047   2.9328   5.0037   0.9314   8.2452   1.5176  -0.1475   2.4115   28.277   2.6834   11.817   5.2159 16.45967 5.865676 
1 1 1  -16   32   29 o   11.475   3.5716  -0.4326   1.0463  -1.7787   1.6712   1.8217   2.7986   8.0553   3.8269   14.894   6.0316 -6.838532 7.143218 
1 1 1  -16   32   30 o   14.546   3.9156   2.0166   1.0860   2.3163   1.7265   1.5084   2.9276   14.527   4.9536   14.564   6.0654 -0.3682041E-01 7.831187 
1 1 1  -16   32   31 o   14.010   3.8865   1.8057   0.9621   1.5329   1.3824   2.4299   3.1642   12.260   4.4094   15.761   6.4013 -3.500998 7.773000 
1 1 1  -16   32   32 o   20.586   3.5573   5.2455   0.9680   5.8122   1.4500   4.1073   2.9123   23.346   3.1054   17.826   6.4011 5.520203 7.114571 
1 1 1  -16   32   33 o   18.886   3.6312   2.3737   0.9041  -0.6666   1.1919   11.925   3.7448   7.5246   3.4542   30.247   6.3882 -22.72243 7.262324 
1 1 1  -16   32   34 o   14.239   4.1712   1.6639   0.9070   0.5806   1.1704   5.3944   4.0305   9.5104   3.8830   18.968   7.3836 -9.457529 8.342423 
1 1 1  -16   32   35 o   11.172   3.5425  -0.3460   1.1572   1.0322   1.6804  -3.3946   3.7171   11.320   4.6424   11.024   5.3521 0.2955856 7.084994 
1 1 1  -16   33    1 o   48.687   2.5022   23.960   1.7171   26.511   3.4683   21.458   3.4007   51.278   3.3819   46.097   3.6887 5.181087 5.004327 
1 1 1  -16   33    2 o   42.424   2.8927   18.202   1.7289   17.944   3.2778   18.490   3.6587   42.130   3.8901   42.718   4.2824 -0.5882301 5.785489 
1 1 1  -16   33    3 o   28.749   3.9626   8.7593   1.5613   10.654   3.0259   6.7400   3.2256   32.385   4.6718   25.113   6.4017 7.272181 7.925134 
1 1 1  -16   33    4 o   44.199   2.8294   19.749   1.7602   16.942   3.3792   22.800   3.6741   40.907   4.1303   47.491   3.8682 -6.584255 5.658858 
1 1 1  -16   33    5 o  124.347   2.6696  156.208   4.6837  155.108   8.9948  157.403   9.7720  123.940   3.6287  124.754   3.9165 -0.8141632 5.339158 
1 1 1  -16   33    6 o   17.091   4.1532   2.6699   1.2186   3.3208   2.0459   1.7111   3.0136   17.905   5.3255   16.277   6.3747 1.628321 8.306476 
1 1 1  -16   33    7 o   42.271   2.7147   17.705   1.5863   21.403   3.7847   15.037   2.7310   45.955   4.1178   38.587   3.5387 7.368187 5.429446 
1 1 1  -16   33    8 o   51.419   3.8565   26.766   3.9659   26.766   3.9659  ?   ?    51.419   3.8565  ?   ?       ?      ? 
1 1 1  -16   33    9 o   27.408   2.9646   7.5694   1.6251   7.5694   1.6251  ?   ?    27.408   2.9646  ?   ?       ?      ? 
1 1 1  -16   33   10 o  102.657   2.3431  105.910   4.8107  105.910   4.8107  ?   ?   102.657   2.3431  ?   ?       ?      ? 
1 1 1  -16   33   11 o   28.261   3.7611   8.0947   2.1258   8.0947   2.1258  ?   ?    28.261   3.7611  ?   ?       ?      ? 
1 1 1  -16   33   12 o   26.838   3.7258   7.3052   1.9999   7.3052   1.9999  ?   ?    26.838   3.7258  ?   ?       ?      ? 
1 1 1  -16   33   13 o   31.798   2.5988   10.187   1.6527   10.187   1.6527  ?   ?    31.798   2.5988  ?   ?       ?      ? 
1 1 1  -16   33   14 o   55.265   2.0511   30.689   2.2671   30.689   2.2671  ?   ?    55.265   2.0511  ?   ?       ?      ? 
1 1 1  -16   33   15 o   37.995   1.4705   15.269   0.6008   12.721   1.9446   16.408   0.8694   35.511   2.7380   40.479   1.0739 -4.967495 2.941015 
1 1 1  -16   33   16 o   52.667   1.2996   27.562   0.9200   29.494   2.3009   26.275   1.5329   54.149   2.1246   51.184   1.4975 2.965302 2.599297 
1 1 1  -16   33   17 o   44.499   1.4494   18.914   0.8469   24.816   2.3409   15.569   1.3271   49.620   2.3588   39.378   1.6851 10.24146 2.898875 
1 1 1  -16   33   18 o   12.532   3.3399   1.2038   0.7137   1.2288   2.2118   1.1919   1.0537   13.802   5.4451   11.263   3.8690 2.538297 6.679705 
1 1 1  -16   33   19 o   54.378   1.5197   29.472   1.1290   32.059   2.7279   27.645   1.9261   56.332   2.4213   52.424   1.8371 3.908630 3.039341 
1 1 1  -16   33   20 o   60.678   1.6369   36.877   1.3855   40.664   3.1457   33.896   2.4760   63.391   2.4812   57.965   2.1358 5.426186 3.273852 
1 1 1  -16   33   21 o   15.198   3.5660   2.3592   0.8942   2.5006   1.8309   2.2241   1.7480   15.556   5.1012   14.839   4.9843 0.7167358 7.132063 
1 1 1  -16   33   22 o   26.057   2.8439   7.0339   1.0434   6.1286   1.9630   8.0609   2.2272   24.269   4.0443   27.845   3.9993 -3.576162 5.687718 
1 1 1  -16   33   23 o   11.216   3.2543   0.5382   0.7951   0.9677   1.2503  -0.2120   2.1842   10.995   4.1550   11.438   5.0099 -0.4433680 6.508679 
1 1 1  -16   33   24 o   30.679   2.1725   9.7398   0.8976   10.045   1.5421   9.3143   2.1473   31.412   2.4547   29.947   3.5852 1.464724 4.345054 
1 1 1  -16   33   25 o   11.868   3.3234   0.8636   0.8001   1.3609   1.2165  -0.0922   2.3378   11.859   4.1490   11.878   5.1929 -0.1887131E-01 6.646884 
1 1 1  -16   33   26 o   17.232   3.7266   3.2040   1.0373   4.2179   1.5514   1.1581   3.1304   19.619   4.0881   14.844   6.2321 4.775302 7.453272 
1 1 1  -16   33   27 o   35.994   2.2472   13.268   1.0322   12.571   1.6189   14.494   2.8477   35.062   2.3087   36.926   3.8560 -1.864353 4.494326 
1 1 1  -16   33   28 o   9.3364   3.1784  -1.9564   0.8447  -2.9460   1.2042   0.3686   2.8293   5.5172   2.7470   13.156   5.7325 -7.638491 6.356718 
1 1 1  -16   33   29 o   19.934   4.3915   4.5545   1.2109   4.0427   1.7541   5.6955   3.9107   18.791   4.6797   21.077   7.4326 -2.285896 8.783081 
1 1 1  -16   33   30 o   14.104   3.9365   0.6815   1.0867  -1.5575   1.6067   5.3606   3.3577   7.9949   3.7765   20.212   6.9082 -12.21735 7.873009 
1 1 1  -16   33   31 o   33.859   2.7822   11.670   1.1224   9.8027   1.6251   15.839   3.6280   30.634   2.6525   37.085   4.8915 -6.451237 5.564413 
1 1 1  -16   33   32 o   10.569   3.5387  -0.5877   0.8008  -1.3025   1.0414   1.7910   3.4652   6.1678   2.9562   14.970   6.4304 -8.802690 7.077429 
1 1 1  -16   33   33 o   20.249   3.6729   4.2925   0.8819   2.4852   1.2288   8.8873   3.1242   14.592   4.0629   25.906   6.1199 -11.31392 7.345791 
1 1 1  -16   33   34 o   14.256   4.2111   1.9354   1.1548   1.1059   1.6435   3.8953   3.8830   11.472   4.6319   17.041   7.0341 -5.569682 8.422159 
1 1 1  -16   34    1 o   14.008   4.0155   0.5354   1.2995   1.9200   2.2641  -1.3302   3.0505   15.263   5.6277   12.753   5.7294 2.510069 8.030969 
1 1 1  -16   34    2 o   38.034   2.6149   14.517   1.3964   16.543   3.0781   12.835   2.5559   40.432   3.8066   35.637   3.5860 4.794582 5.229702 
1 1 1  -16   34    3 o   11.062   3.5563  -1.7253   1.2239  -0.1444   1.9814  -4.2793   3.2010   11.252   4.8484   10.871   5.2040 0.3803291 7.112589 
1 1 1  -16   34    4 f   50.729   2.7716   26.092   1.9750   30.671   4.0980   21.833   3.8123   55.061   3.7214   46.397   4.1084 8.664238 5.543259 
1 1 1  -16   34    5 o   41.661   2.5697   17.739   1.4702   12.214   2.8017   23.839   3.0935   34.707   4.0362   48.614   3.1817 -13.90705 5.139430 
1 1 1  -16   34    6 o   93.559   2.5635   88.716   3.3789   92.691   6.5526   84.483   6.9765   95.786   3.4204   91.332   3.8193 4.454025 5.127047 
1 1 1  -16   34    7 o   32.311   4.1223   10.936   1.8383   11.240   3.5635   10.611   3.7970   33.098   5.3833   31.524   6.2444 1.573505 8.244558 
1 1 1  -16   34    8 o   25.750   4.1516   6.7369   2.1381   6.7369   2.1381  ?   ?    25.750   4.1516  ?   ?       ?      ? 
1 1 1  -16   34    9 o   37.498   2.9247   14.177   2.1934   14.177   2.1934  ?   ?    37.498   2.9247  ?   ?       ?      ? 
1 1 1  -16   34   10 o   48.641   2.2926   23.786   2.2303   23.786   2.2303  ?   ?    48.641   2.2926  ?   ?       ?      ? 
1 1 1  -16   34   11 o   88.535   2.2814   78.831   4.0397   78.831   4.0397  ?   ?    88.535   2.2814  ?   ?       ?      ? 
1 1 1  -16   34   12 o   34.983   2.9769   12.362   2.0828   12.362   2.0828  ?   ?    34.983   2.9769  ?   ?       ?      ? 
1 1 1  -16   34   13 o   45.286   2.6083   20.668   2.3624   20.668   2.3624  ?   ?    45.286   2.6083  ?   ?       ?      ? 
1 1 1  -16   34   14 o   18.217   5.2140   3.5174   1.9968   3.5174   1.9968  ?   ?    18.217   5.2140  ?   ?       ?      ? 
1 1 1  -16   34   15 o   54.092   2.6664   29.540   2.8846   29.540   2.8846  ?   ?    54.092   2.6664  ?   ?       ?      ? 
1 1 1  -16   34   16 o   21.762   2.6913   4.5473   0.5811   5.8399   2.2764   4.1042   0.7803   23.320   5.0243   20.204   1.9310 3.115168 5.382595 
1 1 1  -16   34   17 o   37.652   1.6017   13.854   0.7790   16.134   2.1565   12.564   1.2196   39.940   2.6997   35.364   1.7243 4.576084 3.203382 
1 1 1  -16   34   18 o   16.955   2.9400   3.0811   0.7014   2.2856   1.7572   3.6096   1.1674   15.071   4.9975   18.838   3.0983 -3.767308 5.880002 
1 1 1  -16   34   19 o   11.084   2.5476  -0.8269   0.6899  -4.1871   1.2780   3.1150   1.4991   5.1556   2.6026   17.013   4.3805 -11.85777 5.095297 
1 1 1  -16   34   20 f   32.941   2.2427   10.986   1.0119   11.864   2.4207   10.356   1.7388   33.965   3.5636   31.916   2.7239 2.048513 4.485416 
1 1 1  -16   34   21 o   60.129   1.5926   36.081   1.3364   43.413   3.0566   30.385   2.3747   65.451   2.3351   54.807   2.1664 10.64410 3.185226 
1 1 1  -16   34   22 o   8.8887   2.8438  -1.0246   0.7431  -1.9907   1.2595   0.3656   1.8125   6.4995   3.1452   11.278   4.7388 -4.778377 5.687581 
1 1 1  -16   34   23 o   44.988   1.7365   19.580   1.0171   16.389   1.5821   25.322   2.8477   40.254   1.9651   49.722   2.8636 -9.468048 3.473047 
1 1 1  -16   34   24 o   17.588   3.3061   3.1007   0.7651   1.9999   1.1581   5.2439   2.2548   13.637   3.9931   21.539   5.2702 -7.902171 6.612138 
1 1 1  -16   34   25 f   40.361   2.0231   16.059   1.0799   13.471   1.7142   20.466   2.9184   36.340   2.3585   44.383   3.2878 -8.042744 4.046232 
1 1 1  -16   34   26 o   13.547   3.6447   1.5614   0.8987   0.9554   1.4316   2.5835   2.4146   11.246   4.3958   15.848   5.8148 -4.601743 7.289403 
1 1 1  -16   34   27 o   19.327   3.5241   3.6363   0.9231   1.4193   1.3701   8.2145   2.8293   12.130   4.3871   26.524   5.5164 -14.39389 7.048171 
1 1 1  -16   34   28 o   27.290   3.7437   8.1776   1.2473   7.2100   1.8924   10.049   3.6587   26.051   3.6320   28.528   6.5476 -2.477058 7.487447 
1 1 1  -16   34   29 o   29.908   3.5689   10.546   1.2019   11.145   1.8217   9.3850   3.5328   32.689   2.7864   27.127   6.5715 5.561918 7.137812 
1 1 1  -16   34   30 o   14.276   3.3811   1.5107   1.0124   3.5021   1.4500  -3.0966   3.3546   17.485   4.1939   11.066   5.3046 6.418913 6.762233 
1 1 1  -16   34   31 o   28.649   3.5190   9.8209   1.1414   10.070   1.7203   9.3297   3.3915   30.883   2.7852   26.416   6.4634 4.466684 7.037987 
1 1 1  -16   34   32 o   11.894   3.7392   0.4730   1.0365   0.3840   1.4776   0.6820   3.4714   9.9728   4.2385   13.814   6.1613 -3.841530 7.478433 
1 1 1  -16   34   33 o   11.506   3.5742   0.2285   1.0307   1.0906   1.4408  -1.9384   3.6219   11.135   4.3942   11.877   5.6383 -0.7415829 7.148383 
1 1 1  -16   35    1 o   69.031   2.2905   48.156   2.2294   42.943   4.3715   53.582   4.5496   65.192   3.3527   72.871   3.1217 -7.678703 4.581044 
1 1 1  -16   35    2 o   45.123   2.4877   20.454   1.5766   24.149   3.4376   17.323   2.9123   48.862   3.5176   41.384   3.5186 7.478062 4.975330 
1 1 1  -16   35    3 o   55.954   2.7931   32.280   2.1510   41.057   4.3346   23.633   4.2701   63.734   3.4006   48.175   4.4318 15.55862 5.586138 
1 1 1  -16   35    4 o   22.123   4.5869   5.1348   1.5946   6.7983   2.9952   3.2410   3.4099   25.160   6.0234   19.087   6.9192 6.072138 9.173701 
1 1 1  -16   35    5 o  102.111   2.6765  105.622   3.8625  110.577   7.9411  100.930   7.5203  104.435   3.8020   99.788   3.7681 4.646996 5.352913 
1 1 1  -16   35    6 o   89.159   2.5832   80.120   3.2351   74.370   5.9566   86.956   7.0810   85.731   3.4740   92.587   3.8239 -6.856133 5.166360 
1 1 1  -16   35    7 o   14.819   4.4685  -0.3400   1.7126  -2.2948   3.3546   1.6988   3.4990   12.612   5.7918   17.025   6.8062 -4.413208 8.937013 
1 1 1  -16   35    8 o   32.818   2.6491   10.850   1.7388   10.850   1.7388  ?   ?    32.818   2.6491  ?   ?       ?      ? 
1 1 1  -16   35    9 o   8.0705   3.8374  -2.0675   1.6835  -2.0675   1.6835  ?   ?    8.0705   3.8374  ?   ?       ?      ? 
1 1 1  -16   35   10 o   43.782   2.7610   19.335   2.4177   19.335   2.4177  ?   ?    43.782   2.7610  ?   ?       ?      ? 
1 1 1  -16   35   11 o   37.128   2.8877   13.916   2.1443   13.916   2.1443  ?   ?    37.128   2.8877  ?   ?       ?      ? 
1 1 1  -16   35   12 o   26.120   2.9520   6.8936   1.5421   6.8936   1.5421  ?   ?    26.120   2.9520  ?   ?       ?      ? 
1 1 1  -16   35   13 o   12.545   4.4328   1.4223   1.3916   1.4223   1.3916  ?   ?    12.545   4.4328  ?   ?       ?      ? 
1 1 1  -16   35   14 o   15.086   4.8217   2.3163   1.6404   2.3163   1.6404  ?   ?    15.086   4.8217  ?   ?       ?      ? 
1 1 1  -16   35   15 o   27.576   3.2028   7.7199   1.7664   7.7199   1.7664  ?   ?    27.576   3.2028  ?   ?       ?      ? 
1 1 1  -16   35   16 o   8.9395   3.7287   0.1905   1.1090   0.1905   1.1090  ?   ?    8.9395   3.7287  ?   ?       ?      ? 
1 1 1  -16   35   17 o   53.118   1.4901   27.428   0.9765   31.961   2.9153   25.144   1.4684   56.190   2.5942   50.046   1.4671 6.144104 2.980270 
1 1 1  -16   35   18 o   25.886   2.2894   6.5486   0.7699   8.1592   2.1443   5.6463   1.2012   28.161   3.8071   23.610   2.5437 4.550596 4.578702 
1 1 1  -16   35   19 o   46.847   1.5679   21.901   1.0133   24.490   2.3992   20.008   1.7541   49.158   2.4403   44.535   1.9693 4.622204 3.135851 
1 1 1  -16   35   20 o   19.957   3.1244   4.1313   0.8383   6.1809   2.1012   2.7709   1.3947   23.910   4.5578   16.004   4.2749 7.905846 6.248868 
1 1 1  -16   35   21 o   11.718   3.3873   0.6494   0.8541   1.3302   2.1043   0.1843   1.4377   13.511   5.3172   9.9255   4.1979 3.585030 6.774580 
1 1 1  -16   35   22 o   46.063   1.7693   21.583   1.1509   22.423   2.3992   20.810   2.2118   46.904   2.5576   45.222   2.4455 1.681793 3.538613 
1 1 1  -16   35   23 o   52.948   1.8119   28.623   1.3505   32.913   2.8078   24.647   2.6020   56.809   2.4713   49.088   2.6503 7.720940 3.623740 
1 1 1  -16   35   24 o   18.388   3.0291   3.9166   0.7876   5.1425   1.2841   1.9722   2.0367   22.352   2.8724   14.424   5.3340 7.928713 6.058232 
1 1 1  -16   35   25 o   48.980   2.0366   24.756   1.2850   24.656   2.0644   24.920   3.4038   49.221   2.0971   48.738   3.4919 0.4827538 4.073208 
1 1 1  -16   35   26 o   33.291   2.8421   11.496   1.0967   10.801   1.5974   13.019   3.4990   32.432   2.4627   34.151   5.1229 -1.718449 5.684133 
1 1 1  -16   35   27 o   12.789   3.3562   0.7185   0.9397   2.4330   1.3240  -3.4744   3.2379   14.756   4.2531   10.821   5.1930 3.934472 6.712374 
1 1 1  -16   35   28 o   14.519   4.1863   1.3245   1.1550  -0.1229   1.6865   4.4698   3.6649   9.9475   4.3793   19.091   7.1361 -9.143087 8.372674 
1 1 1  -16   35   29 o   26.676   3.5232   7.8561   1.1506   6.7338   1.7480   10.018   3.3669   25.055   3.4883   28.297   6.1223 -3.242739 7.046324 
1 1 1  -16   35   30 f   37.908   3.5299   17.287   1.2971   18.211   1.8432   15.093   4.3776   41.993   2.1946   33.823   6.7099 8.170750 7.059703 
1 1 1  -16   35   31 o   33.488   2.6934   11.477   1.1700   8.6784   1.7940   16.724   3.3638   28.513   3.1461   38.464   4.3727 -9.951569 5.386843 
1 1 1  -16   35   32 o   22.144   4.0960   5.9776   1.0983   5.3391   1.5329   7.5909   3.8738   22.080   3.4714   22.209   7.4201 -0.1289463 8.191957 
1 1 1  -16   35   33 o   12.318   3.7754   0.4635   1.2197   1.6589   1.7848  -2.1166   3.8523   12.649   4.9156   11.988   5.7315 0.6605339 7.550701 
1 1 1  -16   36    1 o   81.999   2.3842   67.518   2.7312   74.115   6.1563   62.257   4.9091   85.502   3.6001   78.495   3.1270 7.006416 4.768501 
1 1 1  -16   36    2 o   90.618   2.6934   82.850   3.3902   88.332   7.7537   78.591   6.0242   93.131   4.1628   88.105   3.4187 5.025177 5.386733 
1 1 1  -16   36    3 o   50.696   2.5038   26.060   1.7933   24.604   3.5727   27.528   3.6004   49.257   3.6267   52.136   3.4529 -2.879150 5.007509 
1 1 1  -16   36    4 o   56.411   2.5561   32.306   2.0142   32.661   3.7110   31.884   4.4052   56.823   3.2654   55.999   3.9334 0.8242493 5.112154 
1 1 1  -16   36    5 o   44.997   3.3157   20.709   2.0977   17.474   3.9997   24.278   4.4114   41.270   4.8458   48.725   4.5268 -7.454811 6.631319 
1 1 1  -16   36    6 o   33.803   3.2367   11.776   1.5183   10.893   3.3147   12.521   2.8017   32.533   5.0943   35.072   3.9941 -2.538876 6.473382 
1 1 1  -16   36    7 o   58.613   2.8073   34.971   2.3270   35.064   4.6633   34.879   4.6449   58.689   3.9729   58.536   3.9675 0.1530685 5.614687 
1 1 1  -16   36    8 o   69.971   2.1315   49.213   2.9829   49.213   2.9829  ?   ?    69.971   2.1315  ?   ?       ?      ? 
1 1 1  -16   36    9 o   44.787   2.2018   20.171   1.9722   20.171   1.9722  ?   ?    44.787   2.2018  ?   ?       ?      ? 
1 1 1  -16   36   10 o   16.736   5.4409   2.8293   2.0828   2.8293   2.0828  ?   ?    16.736   5.4409  ?   ?       ?      ? 
1 1 1  -16   36   11 o   9.7990   4.4854  -1.3332   1.9937  -1.3332   1.9937  ?   ?    9.7990   4.4854  ?   ?       ?      ? 
1 1 1  -16   36   12 o   21.796   4.4247   5.0442   1.8616   5.0442   1.8616  ?   ?    21.796   4.4247  ?   ?       ?      ? 
1 1 1  -16   36   13 o   65.698   2.3731   43.515   3.1181   43.515   3.1181  ?   ?    65.698   2.3731  ?   ?       ?      ? 
1 1 1  -16   36   14 o   34.832   3.2809   12.334   2.2856   12.334   2.2856  ?   ?    34.832   3.2809  ?   ?       ?      ? 
1 1 1  -16   36   15 o   21.747   5.1511   5.1302   2.2088   5.1302   2.2088  ?   ?    21.747   5.1511  ?   ?       ?      ? 
1 1 1  -16   36   16 o   25.765   3.2967   6.7738   1.6988   6.7738   1.6988  ?   ?    25.765   3.2967  ?   ?       ?      ? 
1 1 1  -16   36   17 o   17.451   2.3757   2.6716   0.4291   4.6049   1.7234   2.0306   0.5714   20.711   4.3037   14.191   2.0132 6.520389 4.751359 
1 1 1  -16   36   18 o   17.877   2.7914   3.3917   0.6537   3.2225   1.7142   3.4959   1.0568   17.229   4.7991   18.525   2.8522 -1.296200 5.582713 
1 1 1  -16   36   19 o   27.162   2.3069   7.2898   0.8407   9.2559   2.1995   6.0733   1.3609   29.918   3.6760   24.406   2.7880 5.511730 4.613705 
1 1 1  -16   36   20 o   17.536   3.3437   3.3879   0.8629   2.6173   1.7910   4.1042   1.6650   15.686   5.0405   19.387   4.3948 -3.700655 6.687405 
1 1 1  -16   36   21 o   67.411   1.6546   45.651   1.5611   53.969   3.5113   38.993   2.8109   72.844   2.4101   61.978   2.2677 10.86660 3.309239 
1 1 1  -16   36   22 o   38.695   2.1781   15.025   1.1611   19.129   2.8170   12.147   1.9753   42.995   3.2760   34.395   2.8715 8.600056 4.356282 
1 1 1  -16   36   23 o   41.889   2.2095   18.018   1.2930   22.724   2.8385   14.082   2.3747   46.919   3.0249   36.859   3.2213 10.06068 4.418915 
1 1 1  -16   36   24 o   21.833   3.3006   5.8915   0.9302   7.5940   1.4469   2.8262   2.6051   27.179   2.6619   16.488   6.0408 10.69031 6.601268 
1 1 1  -16   36   25 o   44.240   2.1707   19.877   1.1955   18.638   1.8278   22.220   3.4560   42.747   2.1380   45.733   3.7784 -2.986355 4.341376 
1 1 1  -16   36   26 o   35.846   2.4547   13.191   1.0531   12.352   1.5636   14.921   3.2256   34.724   2.2515   36.968   4.3626 -2.243996 4.909382 
1 1 1  -16   36   27 o   27.083   3.6830   8.5872   1.1005   8.8811   1.6036   7.9442   3.5082   29.255   2.7407   24.910   6.8372 4.344248 7.366073 
1 1 1  -16   36   28 o   12.286   3.7126   0.6865   1.0214   1.1028   1.4746  -0.2519   3.3239   11.449   4.4642   13.123   5.9334 -1.673628 7.425234 
1 1 1  -16   36   29 o   20.580   3.9784   4.6909   1.0033   3.4283   1.4254   7.6923   3.3884   17.268   4.1687   23.892   6.7774 -6.624664 7.956844 
1 1 1  -16   36   30 o   8.0699   2.9189  -3.3794   0.9165  -3.4652   1.2718  -3.1580   3.2809   5.3986   2.7073   10.741   5.1722 -5.342670 5.837885 
1 1 1  -16   36   31 o   16.596   3.7635   3.3139   1.0933   4.3592   1.6374   1.2134   3.2901   19.213   4.3601   13.979   6.1357 5.233403 7.527094 
1 1 1  -16   36   32 o   11.477   3.7587  -0.2886   1.1902   0.2365   1.6558  -1.6312   4.2332   10.089   4.3908   12.865   6.1018 -2.775629 7.517324 
1 1 1  -16   37    1 o   74.096   2.4753   55.658   2.5806   55.437   4.8722   55.907   5.4866   73.999   3.2921   74.194   3.6975 -0.1944504 4.950649 
1 1 1  -16   37    2 o   40.708   2.7006   16.303   1.5044   21.145   3.7417   13.047   2.5160   45.546   4.1076   35.869   3.5072 9.677078 5.401146 
1 1 1  -16   37    3 o   17.349   4.8898   1.6997   1.8357   2.7986   3.4130   0.4209   3.9721   18.346   6.8807   16.352   6.9496 1.993650 9.779621 
1 1 1  -16   37    4 o   25.936   4.0991   7.2414   1.4391   7.3728   2.5344   7.0687   3.3300   26.379   4.9856   25.494   6.5080 0.8848915 8.198193 
1 1 1  -16   37    5 o   53.914   3.1290   29.816   2.3731   33.362   4.7555   26.284   4.7370   57.194   4.1573   50.634   4.6777 6.559357 6.258097 
1 1 1  -16   37    6 o   18.974   4.7604   3.2984   1.6092   4.4667   3.4652   2.2856   3.0044   20.967   7.0179   16.982   6.4339 3.985437 9.520827 
1 1 1  -16   37    7 o   14.637   4.3546   0.4790   1.5190   0.9554   3.3178   0.0768   2.8017   15.707   6.4938   13.568   5.8034 2.139561 8.709145 
1 1 1  -16   37    8 o   18.004   5.1054   3.4406   1.9231   3.4406   1.9231  ?   ?    18.004   5.1054  ?   ?       ?      ? 
1 1 1  -16   37    9 o   8.2974   3.6096  -0.1720   1.1182  -0.1720   1.1182  ?   ?    8.2974   3.6096  ?   ?       ?      ? 
1 1 1  -16   37   10 o   57.014   2.1391   32.714   2.4392   32.714   2.4392  ?   ?    57.014   2.1391  ?   ?       ?      ? 
1 1 1  -16   37   11 o   30.251   2.8891   9.2621   1.7480   9.2621   1.7480  ?   ?    30.251   2.8891  ?   ?       ?      ? 
1 1 1  -16   37   12 o   33.933   2.5349   11.628   1.7203   11.628   1.7203  ?   ?    33.933   2.5349  ?   ?       ?      ? 
1 1 1  -16   37   13 o   41.980   2.2576   17.772   1.8954   17.772   1.8954  ?   ?    41.980   2.2576  ?   ?       ?      ? 
1 1 1  -16   37   14 o   51.067   2.3310   26.336   2.3808   26.336   2.3808  ?   ?    51.067   2.3310  ?   ?       ?      ? 
1 1 1  -16   37   15 o   24.216   4.0278   6.0488   1.9507   6.0488   1.9507  ?   ?    24.216   4.0278  ?   ?       ?      ? 
1 1 1  -16   37   16 o   28.260   4.0765   8.2729   2.3040   8.2729   2.3040  ?   ?    28.260   4.0765  ?   ?       ?      ? 
1 1 1  -16   37   17 o   42.396   2.7172   18.285   2.3040   18.285   2.3040  ?   ?    42.396   2.7172  ?   ?       ?      ? 
1 1 1  -16   37   18 o   12.758   2.9090   1.5751   0.5425   2.2057   1.5575   1.2380   0.8325   14.545   4.7032   10.972   3.4247 3.573690 5.817950 
1 1 1  -16   37   19 o   27.142   2.0277   7.4285   0.7505   8.2606   1.8309   6.8506   1.2718   28.328   3.2316   25.955   2.4500 2.372931 4.055306 
1 1 1  -16   37   20 o   15.529   3.3237   2.5929   0.8132   1.8954   1.7603   3.1918   1.5114   13.996   4.9814   17.062   4.4014 -3.066394 6.647345 
1 1 1  -16   37   21 o   14.714   3.3908   1.9996   0.8948   3.8461   1.8985   0.3533   1.6927   18.540   5.0036   10.888   4.5775 7.651730 6.781573 
1 1 1  -16   37   22 f   32.453   2.5191   10.924   1.1193   11.566   2.6604   10.457   1.9323   33.081   4.0210   31.825   3.0358 1.255377 5.038267 
1 1 1  -16   37   23 o   41.603   1.9186   17.977   1.0774   18.865   1.8708   16.770   2.5405   43.036   2.1736   40.169   3.1623 2.867001 3.837265 
1 1 1  -16   37   24 o   12.181   3.5913   0.4098   1.0869   1.5636   1.9261  -1.0844   2.4945   13.334   5.1224   11.027   5.0349 2.306834 7.182546 
1 1 1  -16   37   25 o   35.071   2.6210   14.006   1.0776   16.331   1.7203   10.107   2.8846   39.968   2.1521   30.175   4.7799 9.793396 5.242002 
1 1 1  -16   37   26 o   33.480   3.2553   13.010   1.2734   14.718   2.0582   10.239   3.3393   37.685   2.7308   29.275   5.9103 8.410318 6.510650 
1 1 1  -16   37   27 o   16.943   3.7959   3.2882   0.9563   2.7402   1.5237   4.2117   2.5682   15.430   4.5972   18.456   6.0416 -3.025923 7.591800 
1 1 1  -16   37   28 o   20.180   3.6199   4.9688   0.9984   5.5818   1.5022   3.7540   2.9768   22.872   3.2840   17.488   6.4522 5.383953 7.239862 
1 1 1  -16   37   29 o   20.059   3.6022   5.2019   1.0434   6.4051   1.5114   2.5190   3.3700   24.481   3.0869   15.636   6.5095 8.844807 7.204316 
1 1 1  -16   37   30 o   11.045   3.4777  -0.0926   1.0124   0.7895   1.4438  -2.1627   3.3884   10.609   4.3191   11.481   5.4519 -0.8714867 6.955391 
1 1 1  -16   37   31 o   13.430   4.2045   1.1845   1.1555   0.4854   1.5667   3.1488   4.4022   10.282   4.3671   16.578   7.1860 -6.295272 8.408958 
1 1 1  -16   37   32 o   17.636   4.3950   4.2371   1.2959   4.1165   1.9108   4.4913   4.0274   17.911   5.0923   17.362   7.1647 0.5494213 8.790037 
1 1 1  -16   38    1 o   19.356   3.7072   2.7369   1.4712  -3.5420   3.2410   7.9565   2.6941   11.366   5.3670   27.346   5.1156 -15.97958 7.414426 
1 1 1  -16   38    2 o   20.504   4.6865   3.8986   1.7377   6.8966   3.3300   0.6267   3.6342   25.114   6.5590   15.894   6.6958 9.219548 9.373080 
1 1 1  -16   38    3 o   21.854   4.0607   4.9058   1.5150   7.9872   2.4422  -0.1290   3.9905   27.919   4.3738   15.789   6.8429 12.13006 8.121335 
1 1 1  -16   38    4 o   31.523   4.2803   10.253   1.8358   6.9888   3.1304   14.881   4.4390   25.317   6.2190   37.729   5.8827 -12.41268 8.560530 
1 1 1  -16   38    5 o   22.084   5.1851   5.0633   1.8861   4.5097   3.5789   5.6801   3.9875   21.039   7.1321   23.129   7.5282 -2.089762 10.37014 
1 1 1  -16   38    6 o   47.716   3.0133   23.347   2.0254   23.083   4.2486   23.587   3.8707   47.397   4.4819   48.035   4.0290 -0.6379967 6.026647 
1 1 1  -16   38    7 o   10.899   4.6797  -0.0399   1.8340  -0.0399   1.8340  ?   ?    10.899   4.6797  ?   ?       ?      ? 
1 1 1  -16   38    8 o   67.719   2.3136   46.212   3.1334   46.212   3.1334  ?   ?    67.719   2.3136  ?   ?       ?      ? 
1 1 1  -16   38    9 o   17.551   5.3373   3.2440   2.0398   3.2440   2.0398  ?   ?    17.551   5.3373  ?   ?       ?      ? 
1 1 1  -16   38   10 o   45.534   2.7459   20.976   2.5006   20.976   2.5006  ?   ?    45.534   2.7459  ?   ?       ?      ? 
1 1 1  -16   38   11 o   21.551   4.8807   5.0074   2.0552   5.0074   2.0552  ?   ?    21.551   4.8807  ?   ?       ?      ? 
1 1 1  -16   38   12 o   11.623   4.9650   0.0922   2.0459   0.0922   2.0459  ?   ?    11.623   4.9650  ?   ?       ?      ? 
1 1 1  -16   38   13 o   42.445   3.0869   18.343   2.6204   18.343   2.6204  ?   ?    42.445   3.0869  ?   ?       ?      ? 
1 1 1  -16   38   14 o   30.786   3.4925   9.7167   2.1504   9.7167   2.1504  ?   ?    30.786   3.4925  ?   ?       ?      ? 
1 1 1  -16   38   15 o   14.697   5.4967   1.8678   2.1750   1.8678   2.1750  ?   ?    14.697   5.4967  ?   ?       ?      ? 
1 1 1  -16   38   16 o   37.846   2.9141   14.617   2.2057   14.617   2.2057  ?   ?    37.846   2.9141  ?   ?       ?      ? 
1 1 1  -16   38   17 f   24.542   3.6051   6.2362   1.7695   6.2362   1.7695  ?   ?    24.542   3.6051  ?   ?       ?      ? 
1 1 1  -16   38   18 o   54.614   2.3765   30.302   2.5958   30.302   2.5958  ?   ?    54.614   2.3765  ?   ?       ?      ? 
1 1 1  -16   38   19 o   15.439   3.2255   2.5207   0.7058   1.9814   2.1903   2.7771   1.0414   14.763   5.5171   16.115   3.3432 -1.351783 6.450976 
1 1 1  -16   38   20 o   17.588   3.1302   3.4122   0.7708   3.3270   1.7326   3.4806   1.3885   17.305   4.8263   17.871   3.9872 -0.5661087 6.260325 
1 1 1  -16   38   21 o   15.574   3.8326   2.1309   0.9884   4.6787   2.7525   0.7035   1.5421   20.074   6.2195   11.074   4.4803 9.000370 7.665213 
1 1 1  -16   38   22 o   26.535   2.6423   7.6214   0.9308   5.2347   1.8094   10.150   1.9169   21.786   4.3060   31.285   3.0636 -9.499912 5.284630 
1 1 1  -16   38   23 o   32.834   2.4529   11.365   1.1336   10.847   2.3531   11.846   2.1873   32.012   3.6754   33.657   3.2494 -1.644543 4.905831 
1 1 1  -16   38   24 o   17.223   3.5339   3.3227   1.0287   5.1886   1.9231   1.1766   2.2118   21.364   4.6311   13.082   5.3391 8.281350 7.067771 
1 1 1  -16   38   25 o   22.249   3.7818   5.7816   1.1662   5.3545   2.1258   6.3007   2.5835   21.506   5.0275   22.992   5.6509 -1.486618 7.563620 
1 1 1  -16   38   26 o   28.523   3.1200   8.9216   1.0836   8.4050   1.6835   9.8550   3.0413   28.290   2.9753   28.755   5.4851 -0.4644699 6.240052 
1 1 1  -16   38   27 o   20.515   3.6573   4.4252   0.8881   3.1181   1.2534   7.6032   3.0474   16.633   3.8422   24.397   6.2243 -7.763889 7.314667 
1 1 1  -16   38   28 o   10.038   3.3861  -0.7757   0.9068  -0.5591   1.2134  -1.4162   3.5881   7.7372   3.5264   12.339   5.7817 -4.601615 6.772263 
1 1 1  -16   38   29 o   18.625   4.1566   3.7086   1.0270   1.8985   1.4438   8.1684   3.5574   13.085   4.5256   24.166   6.9734 -11.08132 8.313204 
1 1 1  -16   38   30 o   11.722   3.8576  -0.4747   1.2107  -1.5729   1.7695   1.9046   3.8339   8.3312   3.9484   15.113   6.6283 -6.781543 7.715223 
1 1 1  -16   38   31 o   11.149   3.5865   0.0356   1.0728  -0.3041   1.6312   0.6881   3.1334   9.2449   4.1696   13.053   5.8368 -3.807686 7.173084 
1 1 1  -16   39    1 o   23.208   4.8217   5.6083   1.7778   2.7955   3.2901   8.9149   3.8676   18.051   6.7586   28.365   6.8787 -10.31417 9.643380 
1 1 1  -16   39    2 o   38.287   3.5764   15.347   1.8959   16.736   3.5236   13.729   4.1042   40.356   4.3656   36.218   5.6659 4.137341 7.152703 
1 1 1  -16   39    3 o   39.659   3.8389   17.090   1.9850   20.770   3.6956   12.819   4.2885   45.025   4.1039   34.292   6.4889 10.73265 7.677793 
1 1 1  -16   39    4 o   28.438   4.8103   8.9935   1.8998   9.7014   3.4714   8.1377   4.1963   29.895   6.0173   26.981   7.5066 2.913631 9.620637 
1 1 1  -16   39    5 o   52.713   3.0482   28.426   2.2607   24.453   4.2363   32.972   4.8476   48.771   4.3431   56.655   4.2782 -7.884384 6.096305 
1 1 1  -16   39    6 o   28.329   5.1372   8.9840   2.0629   9.2098   3.8584   8.7245   4.4329   28.824   6.7959   27.834   7.7059 0.9900608 10.27449 
1 1 1  -16   39    7 o   30.285   3.8241   9.3819   2.3163   9.3819   2.3163  ?   ?    30.285   3.8241  ?   ?       ?      ? 
1 1 1  -16   39    8 o   27.841   3.9888   7.9534   2.2211   7.9534   2.2211  ?   ?    27.841   3.9888  ?   ?       ?      ? 
1 1 1  -16   39    9 o   13.457   5.1737   1.3455   1.9661   1.3455   1.9661  ?   ?    13.457   5.1737  ?   ?       ?      ? 
1 1 1  -16   39   10 o   8.9235   4.1484  -1.4961   1.7879  -1.4961   1.7879  ?   ?    8.9235   4.1484  ?   ?       ?      ? 
1 1 1  -16   39   11 o   19.975   4.4588   4.2947   1.7357   4.2947   1.7357  ?   ?    19.975   4.4588  ?   ?       ?      ? 
1 1 1  -16   39   12 o   19.723   5.4877   4.2609   2.2426   4.2609   2.2426  ?   ?    19.723   5.4877  ?   ?       ?      ? 
1 1 1  -16   39   13 o   30.872   3.7713   9.8335   2.3286   9.8335   2.3286  ?   ?    30.872   3.7713  ?   ?       ?      ? 
1 1 1  -16   39   14 o   29.095   3.2732   8.6784   1.9046   8.6784   1.9046  ?   ?    29.095   3.2732  ?   ?       ?      ? 
1 1 1  -16   39   15 o   24.651   4.0564   6.3345   1.9999   6.3345   1.9999  ?   ?    24.651   4.0564  ?   ?       ?      ? 
1 1 1  -16   39   16 o   14.024   5.6257   1.3025   2.4023   1.3025   2.4023  ?   ?    14.024   5.6257  ?   ?       ?      ? 
1 1 1  -16   39   17 o   26.346   4.8580   7.6001   2.4637   7.6001   2.4637  ?   ?    26.346   4.8580  ?   ?       ?      ? 
1 1 1  -16   39   18 o   21.560   4.1963   5.0442   1.7449   5.0442   1.7449  ?   ?    21.560   4.1963  ?   ?       ?      ? 
1 1 1  -16   39   19 o   26.842   4.3147   7.6523   2.3163   7.6523   2.3163  ?   ?    26.842   4.3147  ?   ?       ?      ? 
1 1 1  -16   39   20 f   21.136   3.1419   4.6582   0.8277   6.1532   2.3808   3.8615   1.2687   23.294   5.2378   18.979   3.4717 4.315420 6.283886 
1 1 1  -16   39   21 o   19.100   3.1320   4.0626   0.8309   4.6449   1.7388   3.5297   1.5913   20.443   4.3794   17.757   4.4786 2.686586 6.263921 
1 1 1  -16   39   22 o   38.259   2.1386   15.159   1.1528   17.071   2.4607   13.474   2.1688   40.514   3.0368   36.004   3.0119 4.509529 4.277153 
1 1 1  -16   39   23 o   38.073   2.4157   15.421   1.2741   14.097   2.7740   16.546   2.3562   36.297   3.8213   39.850   2.9564 -3.552982 4.831428 
1 1 1  -16   39   24 o   23.640   3.4192   6.2617   1.1253   4.1134   2.0459   8.8873   2.5006   18.749   5.2497   28.531   4.3822 -9.781769 6.838382 
1 1 1  -16   39   25 o   20.432   3.8681   4.9832   1.2425   7.8643   2.5989   2.3439   2.3808   25.839   5.2118   15.025   5.7172 10.81411 7.736203 
1 1 1  -16   39   26 o   10.286   3.1250  -0.1900   0.8334   1.0045   1.2012  -2.8969   2.7218   10.682   4.0620   9.8910   4.7501 0.7907362 6.250005 
1 1 1  -16   39   27 o   14.276   3.9384   2.0062   1.0224   2.0736   1.4531   1.8463   3.4499   13.527   4.5445   15.024   6.4336 -1.496694 7.876725 
1 1 1  -16   39   28 o   9.5372   3.2093  -1.5410   1.0408  -1.0138   1.5882  -2.5436   3.0198   8.4275   3.9147   10.647   5.0865 -2.219539 6.418539 
1 1 1  -16   39   29 o   13.822   4.2557   0.9433   1.1106  -0.6912   1.4991   5.6156   4.2854   8.4550   3.8782   19.188   7.5765 -10.73313 8.511360 
1 1 1  -16   39   30 o   9.1741   3.2444  -3.4924   1.1018  -4.9920   1.6312  -0.3717   3.3946   5.7860   2.9249   12.562   5.7922 -6.776167 6.488821 
1 1 1  -16   40    1 o   75.449   2.7181   58.504   2.8809   61.332   5.5112   55.407   6.0365   77.497   3.5557   73.401   4.1120 4.095734 5.436118 
1 1 1  -16   40    2 o   14.607   4.2572   0.3842   1.4985   2.1381   2.4730  -2.3132   3.8031   15.780   5.8692   13.434   6.1683 2.346206 8.514400 
1 1 1  -16   40    3 o   28.368   5.0336   8.9637   1.9907   8.0609   3.5543   10.113   4.5251   26.902   6.6381   29.834   7.5687 -2.932739 10.06726 
1 1 1  -16   40    4 o   27.434   5.0028   8.4787   1.9563   8.9733   3.7355   7.9350   4.1073   28.370   6.6854   26.497   7.4443 1.873220 10.00564 
1 1 1  -16   40    5 o   16.932   4.9456   1.3937   1.9038   1.0875   3.4806   1.7633   4.2025   15.972   6.6302   17.891   7.3401 -1.918743 9.891266 
1 1 1  -16   40    6 o   17.588   4.8397   1.5864   1.9071   4.5005   3.6004  -1.6957   4.0550   20.801   7.1511   14.374   6.5233 6.426779 9.679412 
1 1 1  -16   40    7 o   8.9641   3.8617  -0.0676   1.2564  -0.0676   1.2564  ?   ?    8.9641   3.8617  ?   ?       ?      ? 
1 1 1  -16   40    8 o   40.497   2.5336   16.601   2.0521   16.601   2.0521  ?   ?    40.497   2.5336  ?   ?       ?      ? 
1 1 1  -16   40    9 o   14.281   5.3009   1.7541   2.0152   1.7541   2.0152  ?   ?    14.281   5.3009  ?   ?       ?      ? 
1 1 1  -16   40   10 o   37.054   2.7898   13.956   2.0675   13.956   2.0675  ?   ?    37.054   2.7898  ?   ?       ?      ? 
1 1 1  -16   40   11 o   31.973   2.8104   10.405   1.7971   10.405   1.7971  ?   ?    31.973   2.8104  ?   ?       ?      ? 
1 1 1  -16   40   12 f   27.881   3.5644   8.0056   1.9876   8.0056   1.9876  ?   ?    27.881   3.5644  ?   ?       ?      ? 
1 1 1  -16   40   13 o   26.762   3.8569   7.4312   2.0644   7.4312   2.0644  ?   ?    26.762   3.8569  ?   ?       ?      ? 
1 1 1  -16   40   14 o   9.2732   4.3063  -1.4838   1.9200  -1.4838   1.9200  ?   ?    9.2732   4.3063  ?   ?       ?      ? 
1 1 1  -16   40   15 o   46.320   2.9281   21.974   2.7126   21.974   2.7126  ?   ?    46.320   2.9281  ?   ?       ?      ? 
1 1 1  -16   40   16 o   58.399   2.6433   34.812   3.0874   34.812   3.0874  ?   ?    58.399   2.6433  ?   ?       ?      ? 
1 1 1  -16   40   17 o   8.9594   3.9623  -0.3256   1.4008  -0.3256   1.4008  ?   ?    8.9594   3.9623  ?   ?       ?      ? 
1 1 1  -16   40   18 o   43.968   3.0777   19.956   2.7064   19.956   2.7064  ?   ?    43.968   3.0777  ?   ?       ?      ? 
1 1 1  -16   40   19 o   6.3921   3.1170  -2.2518   1.2964  -2.2518   1.2964  ?   ?    6.3921   3.1170  ?   ?       ?      ? 
1 1 1  -16   40   20 o   13.005   2.5037   1.6245   0.5725  -1.1028   1.8954   2.8047   0.8202   9.4688   4.3506   16.542   2.4793 -7.072702 5.007436 
1 1 1  -16   40   21 o   21.592   3.3258   4.9877   0.9371   7.2376   2.4914   3.6311   1.5022   25.149   5.1309   18.034   4.2330 7.115171 6.651622 
1 1 1  -16   40   22 o   13.977   3.3370   1.1383   0.8911   4.7401   2.2886  -1.1581   1.4592   19.978   5.5389   7.9762   3.7233 12.00165 6.674024 
1 1 1  -16   40   23 o   24.738   3.0929   6.8023   1.0452   6.1655   2.1934   7.3820   1.9968   23.199   4.8812   26.277   3.7996 -3.077208 6.185724 
1 1 1  -16   40   24 o   28.771   2.9128   9.0231   1.1739   9.6092   2.5897   8.5371   2.1473   29.448   4.3970   28.094   3.8217 1.354349 5.825692 
1 1 1  -16   40   25 o   11.716   3.3636  -0.1686   0.9020  -2.2118   1.4377   3.2717   2.4207   6.8464   3.3253   16.586   5.8479 -9.739748 6.727206 
1 1 1  -16   40   26 o   10.796   3.3898  -0.2860   1.0436   0.7004   1.6620  -1.9507   2.8047   10.974   4.5701   10.619   5.0077 0.3555737 6.779607 
1 1 1  -16   40   27 o   16.199   3.9691   3.0727   1.0820   3.3393   1.6435   2.5590   3.1672   16.741   4.7109   15.657   6.3892 1.084464 7.938193 
1 1 1  -16   40   28 o   19.968   4.3992   5.0674   1.2046   4.2609   1.7295   6.9181   3.9690   18.800   4.6254   21.137   7.4844 -2.337370 8.798335 
1 1 1  -16   40   29 o   10.097   3.4273  -1.6956   1.1371  -2.5835   1.7326   0.0000   3.3085   7.4059   3.6100   12.788   5.8269 -5.381876 6.854524 
1 1 1  -16   41    1 o   21.900   5.0983   4.6743   1.8866   1.7695   3.2532   8.6845   4.4913   16.371   6.5554   27.428   7.8100 -11.05651 10.19652 
1 1 1  -16   41    2 o   35.781   4.1541   13.863   2.0284   14.405   3.8031   13.243   4.3469   37.019   5.1368   34.543   6.5299 2.475525 8.308198 
1 1 1  -16   41    3 o   22.855   4.9390   5.4170   2.0077   8.7675   3.4929   0.8878   4.7217   28.031   6.3730   17.680   7.5472 10.35079 9.877999 
1 1 1  -16   41    4 o   20.742   5.1918   4.3218   1.8772   3.2348   3.3239   5.7323   4.3131   18.535   6.8203   22.948   7.8295 -4.413120 10.38358 
1 1 1  -16   41    5 o   13.568   4.4423  -2.7143   2.0234  -2.0337   3.7786  -3.4990   4.3561   13.505   6.1789   13.631   6.3842 -0.1258020 8.884684 
1 1 1  -16   41    6 o   7.5962   3.5106  -0.9800   1.2564  -0.9800   1.2564  ?   ?    7.5962   3.5106  ?   ?       ?      ? 
1 1 1  -16   41    7 o   8.5934   3.9022  -0.7772   1.4561  -0.7772   1.4561  ?   ?    8.5934   3.9022  ?   ?       ?      ? 
1 1 1  -16   41    8 o   18.372   4.6303   3.6710   1.7019   3.6710   1.7019  ?   ?    18.372   4.6303  ?   ?       ?      ? 
1 1 1  -16   41    9 o   24.672   4.0280   6.3160   1.9876   6.3160   1.9876  ?   ?    24.672   4.0280  ?   ?       ?      ? 
1 1 1  -16   41   10 o   17.212   4.8913   3.2225   1.7633   3.2225   1.7633  ?   ?    17.212   4.8913  ?   ?       ?      ? 
1 1 1  -16   41   11 o   34.425   2.9270   12.113   2.0152   12.113   2.0152  ?   ?    34.425   2.9270  ?   ?       ?      ? 
1 1 1  -16   41   12 o   48.693   2.6213   24.161   2.5528   24.161   2.5528  ?   ?    48.693   2.6213  ?   ?       ?      ? 
1 1 1  -16   41   13 o   7.7539   3.8157  -3.9690   2.0490  -3.9690   2.0490  ?   ?    7.7539   3.8157  ?   ?       ?      ? 
1 1 1  -16   41   14 o   33.590   3.9646   11.800   2.6634   11.800   2.6634  ?   ?    33.590   3.9646  ?   ?       ?      ? 
1 1 1  -16   41   15 o   35.284   3.1518   12.835   2.2241   12.835   2.2241  ?   ?    35.284   3.1518  ?   ?       ?      ? 
1 1 1  -16   41   16 f   31.104   3.0321   9.9686   1.8862   9.9686   1.8862  ?   ?    31.104   3.0321  ?   ?       ?      ? 
1 1 1  -16   41   17 o   12.883   5.3941   0.7127   2.3347   0.7127   2.3347  ?   ?    12.883   5.3941  ?   ?       ?      ? 
1 1 1  -16   41   18 o   15.101   5.1813   2.4084   1.8893   2.4084   1.8893  ?   ?    15.101   5.1813  ?   ?       ?      ? 
1 1 1  -16   41   19 o   21.862   5.6300   5.6033   2.4760   5.6033   2.4760  ?   ?    21.862   5.6300  ?   ?       ?      ? 
1 1 1  -16   41   20 o   39.430   3.1943   16.254   2.5190   16.254   2.5190  ?   ?    39.430   3.1943  ?   ?       ?      ? 
1 1 1  -16   41   21 o   29.468   2.3527   8.7909   0.8540   10.442   2.5498   7.9595   1.2841   31.077   4.1023   27.858   2.3047 3.219156 4.705354 
1 1 1  -16   41   22 o   13.785   3.5711   1.8931   0.8957   2.1750   2.0490   1.6742   1.5913   14.568   5.3555   13.001   4.7254 1.567197 7.142184 
1 1 1  -16   41   23 o   44.256   2.1959   20.122   1.3299   24.644   3.2809   17.040   2.2364   48.094   3.4109   40.419   2.7665 7.674473 4.391833 
1 1 1  -16   41   24 o   11.100   3.4617  -0.0372   1.0667   0.4977   2.1535  -0.5622   2.1135   11.786   5.0661   10.414   4.7189 1.371663 6.923388 
1 1 1  -16   41   25 o   12.134   3.6086   0.7865   1.0745   1.4807   1.9907  -0.0276   2.3347   12.875   5.1384   11.394   5.0681 1.480697 7.217249 
1 1 1  -16   41   26 o   14.086   4.0892   1.5143   1.3447   3.1826   2.8570   0.0307   2.5405   16.332   6.2487   11.840   5.2762 4.491532 8.178318 
1 1 1  -16   41   27 o   15.778   4.4970   2.8683   1.4862   2.1780   2.5160   3.8646   3.6311   14.370   5.7604   17.186   6.9072 -2.815228 8.993972 
1 1 1  -16   41   28 o   20.877   3.6794   5.9405   1.0999   7.3451   1.5299   2.3470   3.9137   26.219   2.9175   15.536   6.7557 10.68268 7.358753 
1 1 1  -16   41   29 o   19.154   3.6743   4.9073   1.0696   5.9167   1.4776   2.2610   3.8738   23.271   3.1748   15.037   6.6274 8.234080 7.348582 
1 1 1  -16   42    1 o   25.016   4.5488   7.1190   1.8003   10.058   3.0996   3.0474   4.2947   30.835   5.0262   19.197   7.5831 11.63826 9.097585 
1 1 1  -16   42    2 o   33.282   5.0058   12.631   2.2638   11.781   4.1380   13.658   4.9981   32.270   6.6390   34.295   7.4936 -2.025246 10.01155 
1 1 1  -16   42    3 o   17.896   5.0673   1.7717   2.0256  -0.7404   3.7724   4.6848   4.3745   14.467   6.4385   21.325   7.8265 -6.858233 10.13453 
1 1 1  -16   42    4 o   21.286   5.6312   4.5271   2.2879   4.9920   4.2148   3.9752   5.0043   21.627   7.7071   20.945   8.2122 0.6818256 11.26233 
1 1 1  -16   42    5 o   21.632   5.6413   4.8063   2.2427   4.1011   4.0090   5.7016   5.0903   20.242   7.4839   23.021   8.4432 -2.779022 11.28257 
1 1 1  -16   42    6 o   6.5371   3.1656  -2.0736   1.2841  -2.0736   1.2841  ?   ?    6.5371   3.1656  ?   ?       ?      ? 
1 1 1  -16   42    7 o   28.911   2.8477   8.5248   1.6466   8.5248   1.6466  ?   ?    28.911   2.8477  ?   ?       ?      ? 
1 1 1  -16   42    8 o   7.7916   3.5605  -0.7926   1.2503  -0.7926   1.2503  ?   ?    7.7916   3.5605  ?   ?       ?      ? 
1 1 1  -16   42    9 o   25.159   3.5960   6.5526   1.8094   6.5526   1.8094  ?   ?    25.159   3.5960  ?   ?       ?      ? 
1 1 1  -16   42   10 o   39.547   2.6877   15.956   2.1258   15.956   2.1258  ?   ?    39.547   2.6877  ?   ?       ?      ? 
1 1 1  -16   42   11 o   49.384   2.8584   24.951   2.8232   24.951   2.8232  ?   ?    49.384   2.8584  ?   ?       ?      ? 
1 1 1  -16   42   12 o   15.624   5.7396   2.3255   2.3531   2.3255   2.3531  ?   ?    15.624   5.7396  ?   ?       ?      ? 
1 1 1  -16   42   13 o   41.082   3.3239   17.455   2.7310   17.455   2.7310  ?   ?    41.082   3.3239  ?   ?       ?      ? 
1 1 1  -16   42   14 o   28.238   3.6227   8.3159   2.0459   8.3159   2.0459  ?   ?    28.238   3.6227  ?   ?       ?      ? 
1 1 1  -16   42   15 o   38.916   2.9168   15.587   2.2702   15.587   2.2702  ?   ?    38.916   2.9168  ?   ?       ?      ? 
1 1 1  -16   42   16 o   32.026   4.1631   10.906   2.6665   10.906   2.6665  ?   ?    32.026   4.1631  ?   ?       ?      ? 
1 1 1  -16   42   17 f   12.626   4.9506   1.2472   1.8186   1.2472   1.8186  ?   ?    12.626   4.9506  ?   ?       ?      ? 
1 1 1  -16   42   18 f   25.421   4.8506   7.2837   2.3777   7.2837   2.3777  ?   ?    25.421   4.8506  ?   ?       ?      ? 
1 1 1  -16   42   19 o   42.444   2.7757   18.653   2.3562   18.653   2.3562  ?   ?    42.444   2.7757  ?   ?       ?      ? 
1 1 1  -16   42   20 o   7.8709   3.8491  -3.4376   2.0214  -3.4376   2.0214  ?   ?    7.8709   3.8491  ?   ?       ?      ? 
1 1 1  -16   42   21 o   16.352   5.3803   3.0628   2.0367   3.0628   2.0367  ?   ?    16.352   5.3803  ?   ?       ?      ? 
1 1 1  -16   42   22 o   16.163   3.6671   2.9181   0.8681   3.5758   2.5436   2.5774   1.3179   17.271   6.0036   15.054   4.2128 2.216878 7.334204 
1 1 1  -16   42   23 o   15.994   3.6006   3.0092   0.9188   2.8293   1.9446   3.1703   1.7418   15.590   5.2572   16.397   4.9213 -0.8072701 7.201174 
1 1 1  -16   42   24 o   17.314   4.2598   3.6916   1.2363   3.7018   1.9538   3.6741   3.3669   17.393   5.2105   17.235   6.7404 0.1574249 8.519564 
1 1 1  -16   42   25 o   22.020   4.0094   6.1429   1.3033   8.3712   2.7003   4.0643   2.5190   26.200   5.3384   17.840   5.9836 8.359957 8.018837 
1 1 1  -16   42   26 o   14.613   3.3307   1.4013   1.0125  -1.9569   1.8217   5.6033   2.2794   8.1699   3.9144   21.055   5.3899 -12.88543 6.661377 
1 1 1  -16   42   27 o   11.116   3.5415   0.2184   0.9270  -0.2243   1.3271   1.2442   3.0751   8.5375   3.8086   13.695   5.9719 -5.158018 7.083055 
1 1 1  -16   42   28 o   7.7646   3.6527  -1.1766   1.4746  -1.1766   1.4746  ?   ?    7.7646   3.6527  ?   ?       ?      ? 
1 1 1  -16   43    1 o   21.937   5.0053   5.1309   1.9741   8.2667   3.7110   1.5667   4.2179   26.607   6.9124   17.267   7.2409 9.340395 10.01056 
1 1 1  -16   43    2 o   31.864   4.5644   12.188   2.0348   17.790   3.8523   5.9167   4.3131   40.986   4.6995   22.743   7.8261 18.24317 9.128745 
1 1 1  -16   43    3 f   20.439   5.5232   4.1353   2.2102   3.9045   4.0581   4.4114   4.8538   19.825   7.4874   21.054   8.1218 -1.228968 11.04647 
1 1 1  -16   43    4 o   18.683   5.2934   2.8393   2.1278   3.1119   4.1318   2.5498   4.3868   18.868   7.4428   18.497   7.5291 0.3707447 10.58690 
1 1 1  -16   43    5 o   12.237   4.1040  -3.8013   1.9167  -2.9798   3.6803  -4.6940   3.9997   12.425   5.8280   12.049   5.7798 0.3753729 8.208010 
1 1 1  -16   43    6 o   21.412   4.2689   4.9643   1.7633   4.9643   1.7633  ?   ?    21.412   4.2689  ?   ?       ?      ? 
1 1 1  -16   43    7 o   19.945   4.8337   4.3960   1.9108   4.3960   1.9108  ?   ?    19.945   4.8337  ?   ?       ?      ? 
1 1 1  -16   43    8 o   8.7962   3.8810  -0.2980   1.3332  -0.2980   1.3332  ?   ?    8.7962   3.8810  ?   ?       ?      ? 
1 1 1  -16   43    9 o   35.292   3.6429   12.933   2.5713   12.933   2.5713  ?   ?    35.292   3.6429  ?   ?       ?      ? 
1 1 1  -16   43   10 o   56.336   2.6992   32.434   3.0413   32.434   3.0413  ?   ?    56.336   2.6992  ?   ?       ?      ? 
1 1 1  -16   43   11 o   8.7149   4.1705  -2.5344   2.0521  -2.5344   2.0521  ?   ?    8.7149   4.1705  ?   ?       ?      ? 
1 1 1  -16   43   12 o   8.6296   4.0945  -2.0890   1.9077  -2.0890   1.9077  ?   ?    8.6296   4.0945  ?   ?       ?      ? 
1 1 1  -16   43   13 o   13.999   5.4140   1.6312   2.1596   1.6312   2.1596  ?   ?    13.999   5.4140  ?   ?       ?      ? 
1 1 1  -16   43   14 o   15.692   5.7522   2.4515   2.3624   2.4515   2.3624  ?   ?    15.692   5.7522  ?   ?       ?      ? 
1 1 1  -16   43   15 o   19.404   6.0713   4.3868   2.6143   4.3868   2.6143  ?   ?    19.404   6.0713  ?   ?       ?      ? 
1 1 1  -16   43   16 o   27.909   3.6269   8.2176   2.0244   8.2176   2.0244  ?   ?    27.909   3.6269  ?   ?       ?      ? 
1 1 1  -16   43   17 o   19.035   6.0119   4.2854   2.5559   4.2854   2.5559  ?   ?    19.035   6.0119  ?   ?       ?      ? 
1 1 1  -16   43   18 o   20.053   5.3848   4.7401   2.2057   4.7401   2.2057  ?   ?    20.053   5.3848  ?   ?       ?      ? 
1 1 1  -16   43   19 o   18.278   6.2682   3.9383   2.7648   3.9383   2.7648  ?   ?    18.278   6.2682  ?   ?       ?      ? 
1 1 1  -16   43   20 o   30.269   3.3034   9.6799   1.9999   9.6799   1.9999  ?   ?    30.269   3.3034  ?   ?       ?      ? 
1 1 1  -16   43   21 o   33.855   4.1378   12.601   2.8017   12.601   2.8017  ?   ?    33.855   4.1378  ?   ?       ?      ? 
1 1 1  -16   43   22 o   8.7966   3.9586  -0.4270   1.4623  -0.4270   1.4623  ?   ?    8.7966   3.9586  ?   ?       ?      ? 
1 1 1  -16   43   23 o   22.119   3.4551   5.5830   1.0028   7.8582   2.6266   4.1779   1.6220   25.323   5.3514   18.914   4.3720 6.409204 6.910287 
1 1 1  -16   43   24 o   12.834   3.8690   0.8275   1.2659   1.7879   2.4822  -0.1720   2.5835   13.958   5.6695   11.710   5.2663 2.247631 7.738004 
1 1 1  -16   43   25 o   15.308   4.0051   2.1646   1.3727   4.3499   2.2364  -1.3087   3.5543   18.377   5.5887   12.239   5.7386 6.137321 8.010255 
1 1 1  -16   43   26 f   14.340   4.1380   2.0841   1.2847   2.1780   2.0797   1.9323   3.3608   13.967   5.3350   14.713   6.3268 -0.7466450 8.275966 
1 1 1  -16   43   27 o   14.929   4.5057   2.2397   1.6474   0.7987   2.8938   4.1441   3.8246   12.804   5.6746   17.053   7.0004 -4.249233 9.011429 
1 1 1  -16   44    1 o   13.018   4.2018  -1.5512   1.7028  -0.4762   3.7294  -2.4545   3.1334   14.443   6.4161   11.594   5.4272 2.849000 8.403653 
1 1 1  -16   44    2 o   13.618   4.2869  -0.5106   1.6359  -0.4516   3.7632  -0.5560   2.8938   14.527   6.4504   12.709   5.6481 1.818140 8.573730 
1 1 1  -16   44    3 o   23.415   5.3802   6.4409   2.0689   7.3482   3.6956   5.2869   4.7002   24.923   7.0806   21.906   8.1026 3.016756 10.76043 
1 1 1  -16   44    4 o   19.886   5.3651   3.9221   2.0498   3.9107   3.4929   3.9383   4.9613   19.299   7.0022   20.474   8.1306 -1.175837 10.73020 
1 1 1  -16   44    5 o   24.400   3.7708   6.2024   1.8401   6.2024   1.8401  ?   ?    24.400   3.7708  ?   ?       ?      ? 
1 1 1  -16   44    6 f   6.1979   3.0525  -2.8017   1.3486  -2.8017   1.3486  ?   ?    6.1979   3.0525  ?   ?       ?      ? 
1 1 1  -16   44    7 o   30.442   3.6278   9.6430   2.2088   9.6430   2.2088  ?   ?    30.442   3.6278  ?   ?       ?      ? 
1 1 1  -16   44    8 o   24.534   3.7564   6.2884   1.8432   6.2884   1.8432  ?   ?    24.534   3.7564  ?   ?       ?      ? 
1 1 1  -16   44    9 o   15.044   5.6117   2.1105   2.2641   2.1105   2.2641  ?   ?    15.044   5.6117  ?   ?       ?      ? 
1 1 1  -16   44   10 o   25.752   4.8072   7.3267   2.3839   7.3267   2.3839  ?   ?    25.752   4.8072  ?   ?       ?      ? 
1 1 1  -16   44   11 o   20.371   5.8362   4.7892   2.5006   4.7892   2.5006  ?   ?    20.371   5.8362  ?   ?       ?      ? 
1 1 1  -16   44   12 o   11.215   4.7137   0.4239   1.7940   0.4239   1.7940  ?   ?    11.215   4.7137  ?   ?       ?      ? 
1 1 1  -16   44   13 o   17.608   6.0638   3.4468   2.5897   3.4468   2.5897  ?   ?    17.608   6.0638  ?   ?       ?      ? 
1 1 1  -16   44   14 o   28.615   4.2621   8.8043   2.4392   8.8043   2.4392  ?   ?    28.615   4.2621  ?   ?       ?      ? 
1 1 1  -16   44   15 o   28.706   3.4619   8.6692   1.9876   8.6692   1.9876  ?   ?    28.706   3.4619  ?   ?       ?      ? 
1 1 1  -16   44   16 o   16.812   6.1226   3.1027   2.6726   3.1027   2.6726  ?   ?    16.812   6.1226  ?   ?       ?      ? 
1 1 1  -16   44   17 o   14.825   5.7293   2.0890   2.4177   2.0890   2.4177  ?   ?    14.825   5.7293  ?   ?       ?      ? 
1 1 1  -16   44   18 o   9.6396   4.1973  -0.0246   1.5145  -0.0246   1.5145  ?   ?    9.6396   4.1973  ?   ?       ?      ? 
1 1 1  -16   44   19 o   36.484   4.7068   14.918   3.4345   14.918   3.4345  ?   ?    36.484   4.7068  ?   ?       ?      ? 
1 1 1  -16   44   20 o   15.986   6.1590   2.7924   2.7894   2.7924   2.7894  ?   ?    15.986   6.1590  ?   ?       ?      ? 
1 1 1  -16   44   21 o   14.407   5.4641   2.1811   2.1688   2.1811   2.1688  ?   ?    14.407   5.4641  ?   ?       ?      ? 
1 1 1  -16   44   22 o   12.546   5.4011   0.8110   2.4545   0.8110   2.4545  ?   ?    12.546   5.4011  ?   ?       ?      ? 
1 1 1  -16   44   23 o   9.3489   4.2234  -0.4516   1.6804  -0.4516   1.6804  ?   ?    9.3489   4.2234  ?   ?       ?      ? 
1 1 1  -16   44   24 o   12.938   4.9029   1.7633   1.7449   1.7633   1.7449  ?   ?    12.938   4.9029  ?   ?       ?      ? 
1 1 1  -16   44   25 o   12.876   5.8977  -0.1690   3.4529  -0.1690   3.4529  ?   ?    12.876   5.8977  ?   ?       ?      ? 
1 1 1  -16   44   26 o   12.108   5.3135   0.6943   2.4668   0.6943   2.4668  ?   ?    12.108   5.3135  ?   ?       ?      ? 
1 1 1  -16   45    1 o   21.796   5.5395   5.1138   2.2335   2.3316   4.0520   8.5309   4.9766   17.619   7.2145   25.973   8.4079 -8.353952 11.07890 
1 1 1  -16   45    2 o   17.216   5.0591   1.8074   2.0544   2.9123   3.7171   0.4424   4.5926   17.944   7.0654   16.487   7.2428 1.457062 10.11822 
1 1 1  -16   45    3 f   14.404   4.0561  -1.0658   1.5758  -6.4512   3.1764   4.2363   3.1273   9.3544   4.6218   19.454   6.6669 -10.09994 8.112274 
1 1 1  -16   45    4 o   16.901   4.6991  -0.0907   1.8748   6.8751   4.5128  -5.0411   3.2072   23.711   8.0087   10.092   4.9180 13.61841 9.398228 
1 1 1  -16   45    5 o   11.228   4.7871   0.2365   1.8954   0.2365   1.8954  ?   ?    11.228   4.7871  ?   ?       ?      ? 
1 1 1  -16   45    6 o   12.941   4.9547   1.3855   1.7971   1.3855   1.7971  ?   ?    12.941   4.9547  ?   ?       ?      ? 
1 1 1  -16   45    7 o   16.974   4.9416   3.2041   1.7787   3.2041   1.7787  ?   ?    16.974   4.9416  ?   ?       ?      ? 
1 1 1  -16   45    8 o   13.322   5.4281   1.0875   2.2825   1.0875   2.2825  ?   ?    13.322   5.4281  ?   ?       ?      ? 
1 1 1  -16   45    9 o   30.149   3.5917   9.5140   2.1658   9.5140   2.1658  ?   ?    30.149   3.5917  ?   ?       ?      ? 
1 1 1  -16   45   10 o   26.410   4.9119   7.7906   2.4975   7.7906   2.4975  ?   ?    26.410   4.9119  ?   ?       ?      ? 
1 1 1  -16   45   11 o   9.5985   4.1532  -0.0031   1.4653  -0.0031   1.4653  ?   ?    9.5985   4.1532  ?   ?       ?      ? 
1 1 1  -16   45   12 o   17.297   4.8610   3.3946   1.7510   3.3946   1.7510  ?   ?    17.297   4.8610  ?   ?       ?      ? 
1 1 1  -16   45   13 o   21.011   6.1571   5.3084   2.7525   5.3084   2.7525  ?   ?    21.011   6.1571  ?   ?       ?      ? 
1 1 1  -16   45   14 o   23.971   4.6381   6.4696   2.1443   6.4696   2.1443  ?   ?    23.971   4.6381  ?   ?       ?      ? 
1 1 1  -16   45   15 o   11.584   4.8064   0.7004   1.8278   0.7004   1.8278  ?   ?    11.584   4.8064  ?   ?       ?      ? 
1 1 1  -16   45   16 o   19.498   6.1544   4.5926   2.6788   4.5926   2.6788  ?   ?    19.498   6.1544  ?   ?       ?      ? 
1 1 1  -16   45   17 o   17.434   5.5800   3.5850   2.1965   3.5850   2.1965  ?   ?    17.434   5.5800  ?   ?       ?      ? 
1 1 1  -16   45   18 o   25.447   5.6134   7.8397   2.7802   7.8397   2.7802  ?   ?    25.447   5.6134  ?   ?       ?      ? 
1 1 1  -16   45   19 o   19.803   5.2167   4.7247   2.0951   4.7247   2.0951  ?   ?    19.803   5.2167  ?   ?       ?      ? 
1 1 1  -16   45   20 o   33.971   4.4356   13.004   3.0136   13.004   3.0136  ?   ?    33.971   4.4356  ?   ?       ?      ? 
1 1 1  -16   45   21 o   12.655   5.3489   1.0568   2.3316   1.0568   2.3316  ?   ?    12.655   5.3489  ?   ?       ?      ? 
1 1 1  -16   45   22 o   21.441   5.4635   5.7262   2.3501   5.7262   2.3501  ?   ?    21.441   5.4635  ?   ?       ?      ? 
1 1 1  -16   45   23 o   20.303   6.6637   5.8491   3.1242   5.8491   3.1242  ?   ?    20.303   6.6637  ?   ?       ?      ? 
1 1 1  -16   45   24 o   15.082   6.3859   2.3009   3.3331   2.3009   3.3331  ?   ?    15.082   6.3859  ?   ?       ?      ? 
1 1 1  -16   45   25 o   18.229   6.7768   4.9521   3.2963   4.9521   3.2963  ?   ?    18.229   6.7768  ?   ?       ?      ? 
1 1 1  -16   46    1 o   18.468   5.2060   3.0320   2.0689   4.0059   3.5942   1.7111   4.8753   19.176   7.0870   17.760   7.6280 1.416340 10.41204 
1 1 1  -16   46    2 o   20.521   5.6314   4.3486   2.3051   2.4545   4.0458   6.8567   5.3576   17.587   7.2064   23.455   8.6556 -5.868290 11.26287 
1 1 1  -16   46    3 o   15.780   4.9861  -0.4027   2.2648  -2.2426   4.1564   1.8002   4.9766   13.616   6.3281   17.945   7.7071 -4.328511 9.972119 
1 1 1  -16   46    4 o   19.209   5.1945   3.6722   2.0283   1.8217   3.9813   5.5941   4.1349   16.797   7.0391   21.620   7.6408 -4.822676 10.38898 
1 1 1  -16   46    5 o   13.592   5.5114   1.2227   2.3409   1.2227   2.3409  ?   ?    13.592   5.5114  ?   ?       ?      ? 
1 1 1  -16   46    6 o   16.850   5.2240   3.1795   1.9415   3.1795   1.9415  ?   ?    16.850   5.2240  ?   ?       ?      ? 
1 1 1  -16   46    7 o   13.730   5.2666   1.6435   2.0337   1.6435   2.0337  ?   ?    13.730   5.2666  ?   ?       ?      ? 
1 1 1  -16   46    8 o   28.614   4.5735   8.8781   2.6173   8.8781   2.6173  ?   ?    28.614   4.5735  ?   ?       ?      ? 
1 1 1  -16   46    9 o   38.068   3.2683   15.139   2.4883   15.139   2.4883  ?   ?    38.068   3.2683  ?   ?       ?      ? 
1 1 1  -16   46   10 o   24.271   5.2493   6.7830   2.4760   6.7830   2.4760  ?   ?    24.271   5.2493  ?   ?       ?      ? 
1 1 1  -16   46   11 o   20.349   4.7281   4.7032   1.8893   4.7032   1.8893  ?   ?    20.349   4.7281  ?   ?       ?      ? 
1 1 1  -16   46   12 o   13.865   5.7446   1.2442   2.6051   1.2442   2.6051  ?   ?    13.865   5.7446  ?   ?       ?      ? 
1 1 1  -16   46   13 o   13.933   5.6169   1.5268   2.4115   1.5268   2.4115  ?   ?    13.933   5.6169  ?   ?       ?      ? 
1 1 1  -16   46   14 o   12.169   4.9111   1.0230   1.8463   1.0230   1.8463  ?   ?    12.169   4.9111  ?   ?       ?      ? 
1 1 1  -16   46   15 o   34.995   4.1215   13.293   2.8846   13.293   2.8846  ?   ?    34.995   4.1215  ?   ?       ?      ? 
1 1 1  -16   46   16 o   8.0211   3.7581  -1.2442   1.5145  -1.2442   1.5145  ?   ?    8.0211   3.7581  ?   ?       ?      ? 
1 1 1  -16   46   17 o   20.130   5.7487   5.0227   2.4299   5.0227   2.4299  ?   ?    20.130   5.7487  ?   ?       ?      ? 
1 1 1  -16   46   18 o   12.757   5.0073   1.4653   1.8616   1.4653   1.8616  ?   ?    12.757   5.0073  ?   ?       ?      ? 
1 1 1  -16   46   19 o   25.058   5.5593   7.7906   2.7126   7.7906   2.7126  ?   ?    25.058   5.5593  ?   ?       ?      ? 
1 1 1  -16   46   20 o   10.704   4.6610   0.2427   1.8678   0.2427   1.8678  ?   ?    10.704   4.6610  ?   ?       ?      ? 
1 1 1  -16   46   21 o   10.508   4.5796   0.2120   1.8063   0.2120   1.8063  ?   ?    10.508   4.5796  ?   ?       ?      ? 
1 1 1  -16   46   22 o   7.1257   3.5603  -4.9551   2.1105  -4.9551   2.1105  ?   ?    7.1257   3.5603  ?   ?       ?      ? 
1 1 1  -16   46   23 o   13.813   5.9816   1.4162   3.0443   1.4162   3.0443  ?   ?    13.813   5.9816  ?   ?       ?      ? 
1 1 1  -16   46   24 o   11.811   5.1443   0.7250   2.2764   0.7250   2.2764  ?   ?    11.811   5.1443  ?   ?       ?      ? 
1 1 1  -16   47    1 o   31.709   5.1881   13.177   2.5491   19.421   4.8230   6.1778   5.4067   41.222   5.8500   22.195   8.5700 19.02691 10.37627 
1 1 1  -16   47    2 o   19.800   5.4928   4.1901   2.2159   2.6204   3.9444   6.2024   5.0565   17.411   7.1218   22.189   8.3645 -4.778887 10.98565 
1 1 1  -16   47    3 o   23.393   5.6726   6.4934   2.3975   2.2671   4.2639   11.922   5.4774   17.344   7.2770   29.443   8.7039 -12.09913 11.34523 
1 1 1  -16   47    4 f   20.942   5.8032   5.1825   2.5129   5.1825   2.5129  ?   ?    20.942   5.8032  ?   ?       ?      ? 
1 1 1  -16   47    5 o   15.767   5.6938   2.6112   2.3071   2.6112   2.3071  ?   ?    15.767   5.6938  ?   ?       ?      ? 
1 1 1  -16   47    6 o   13.173   5.0489   1.5237   1.8678   1.5237   1.8678  ?   ?    13.173   5.0489  ?   ?       ?      ? 
1 1 1  -16   47    7 o   17.992   5.2352   3.7325   1.9968   3.7325   1.9968  ?   ?    17.992   5.2352  ?   ?       ?      ? 
1 1 1  -16   47    8 f   30.646   3.8994   10.033   2.3900   10.033   2.3900  ?   ?    30.646   3.8994  ?   ?       ?      ? 
1 1 1  -16   47    9 o   30.426   4.4223   10.104   2.6911   10.104   2.6911  ?   ?    30.426   4.4223  ?   ?       ?      ? 
1 1 1  -16   47   10 o   25.603   4.5678   7.3697   2.2548   7.3697   2.2548  ?   ?    25.603   4.5678  ?   ?       ?      ? 
1 1 1  -16   47   11 o   29.643   3.4095   9.2744   2.0214   9.2744   2.0214  ?   ?    29.643   3.4095  ?   ?       ?      ? 
1 1 1  -16   47   12 o   24.806   5.5946   7.2745   2.7095   7.2745   2.7095  ?   ?    24.806   5.5946  ?   ?       ?      ? 
1 1 1  -16   47   13 o   8.0862   3.7255  -0.8786   1.4008  -0.8786   1.4008  ?   ?    8.0862   3.7255  ?   ?       ?      ? 
1 1 1  -16   47   14 o   10.629   4.8182  -0.6236   2.2057  -0.6236   2.2057  ?   ?    10.629   4.8182  ?   ?       ?      ? 
1 1 1  -16   47   15 o   12.377   5.4171   0.3348   2.5498   0.3348   2.5498  ?   ?    12.377   5.4171  ?   ?       ?      ? 
1 1 1  -16   47   16 o   26.297   5.1965   8.2145   2.6358   8.2145   2.6358  ?   ?    26.297   5.1965  ?   ?       ?      ? 
1 1 1  -16   47   17 o   13.575   5.4485   1.6650   2.2548   1.6650   2.2548  ?   ?    13.575   5.4485  ?   ?       ?      ? 
1 1 1  -16   47   18 o   16.175   5.7492   3.2225   2.3439   3.2225   2.3439  ?   ?    16.175   5.7492  ?   ?       ?      ? 
1 1 1  -16   47   19 o   18.661   5.2264   4.2793   2.0275   4.2793   2.0275  ?   ?    18.661   5.2264  ?   ?       ?      ? 
1 1 1  -16   47   20 o   10.219   4.7552  -1.1366   2.3562  -1.1366   2.3562  ?   ?    10.219   4.7552  ?   ?       ?      ? 
1 1 1  -16   47   21 o   13.657   5.7562   1.5729   2.6880   1.5729   2.6880  ?   ?    13.657   5.7562  ?   ?       ?      ? 
1 1 1  -16   47   22 o   12.444   5.2658   1.1213   2.2641   1.1213   2.2641  ?   ?    12.444   5.2658  ?   ?       ?      ? 
1 1 1  -16   48    1 o   22.816   5.2700   6.6734   2.0146   9.0900   4.2086   4.4544   3.8646   26.228   7.5902   19.404   7.3131 6.824171 10.54004 
1 1 1  -16   48    2 f   19.146   5.3837   2.8501   2.5217   6.7830   4.3499  -2.5743   5.9996   22.633   7.8526   15.659   7.3671 6.973752 10.76745 
1 1 1  -16   48    3 o   19.458   5.5186   3.5459   2.4343  -0.0031   4.5619   7.6063   5.2193   15.467   6.9744   23.448   8.5545 -7.981642 11.03727 
1 1 1  -16   48    4 o   13.926   5.7802   1.2534   2.6450   1.2534   2.6450  ?   ?    13.926   5.7802  ?   ?       ?      ? 
1 1 1  -16   48    5 o   13.022   5.3701   1.0752   2.2610   1.0752   2.2610  ?   ?    13.022   5.3701  ?   ?       ?      ? 
1 1 1  -16   48    6 o   16.264   5.7962   2.9276   2.3839   2.9276   2.3839  ?   ?    16.264   5.7962  ?   ?       ?      ? 
1 1 1  -16   48    7 o   32.038   3.6436   10.918   2.3347   10.918   2.3347  ?   ?    32.038   3.6436  ?   ?       ?      ? 
1 1 1  -16   48    8 o   31.352   4.2231   10.660   2.6481   10.660   2.6481  ?   ?    31.352   4.2231  ?   ?       ?      ? 
1 1 1  -16   48    9 o   44.162   3.5129   20.650   3.1027   20.650   3.1027  ?   ?    44.162   3.5129  ?   ?       ?      ? 
1 1 1  -16   48   10 o   11.793   5.0189   0.5007   2.0767   0.5007   2.0767  ?   ?    11.793   5.0189  ?   ?       ?      ? 
1 1 1  -16   48   11 o   16.836   6.2280   3.2164   2.7771   3.2164   2.7771  ?   ?    16.836   6.2280  ?   ?       ?      ? 
1 1 1  -16   48   12 o   16.066   6.2189   2.7709   2.8508   2.7709   2.8508  ?   ?    16.066   6.2189  ?   ?       ?      ? 
1 1 1  -16   48   13 o   20.433   5.3497   5.0534   2.2118   5.0534   2.2118  ?   ?    20.433   5.3497  ?   ?       ?      ? 
1 1 1  -16   48   14 o   13.718   5.6530   1.4776   2.5037   1.4776   2.5037  ?   ?    13.718   5.6530  ?   ?       ?      ? 
1 1 1  -16   48   15 o   41.255   2.9227   17.956   2.4115   17.956   2.4115  ?   ?    41.255   2.9227  ?   ?       ?      ? 
1 1 1  -16   48   16 o   15.431   6.0647   2.6788   2.7341   2.6788   2.7341  ?   ?    15.431   6.0647  ?   ?       ?      ? 
1 1 1  -16   48   17 o   18.356   4.2831   3.9199   1.5452   3.9199   1.5452  ?   ?    18.356   4.2831  ?   ?       ?      ? 
1 1 1  -16   48   18 o   10.823   5.0200  -1.1059   2.5989  -1.1059   2.5989  ?   ?    10.823   5.0200  ?   ?       ?      ? 
1 1 1  -16   48   19 o   8.6875   4.2327  -3.2317   2.3716  -3.2317   2.3716  ?   ?    8.6875   4.2327  ?   ?       ?      ? 
1 1 1  -16   48   20 o   17.986   5.8189   4.2670   2.3839   4.2670   2.3839  ?   ?    17.986   5.8189  ?   ?       ?      ? 
1 1 1  -16   48   21 o   17.803   5.9981   4.3284   2.5313   4.3284   2.5313  ?   ?    17.803   5.9981  ?   ?       ?      ? 
1 1 1  -16   49    1 o   21.482   5.9302   5.8755   2.6202   6.4512   4.5189   5.0811   6.2362   22.075   7.9690   20.890   8.7844 1.185081 11.86045 
1 1 1  -16   49    2 o   15.317   4.8163   0.1621   2.0749   2.5774   4.6817  -1.7603   3.7263   17.748   7.5438   12.886   5.9899 4.861759 9.632643 
1 1 1  -16   49    3 o   30.677   3.6851   10.024   2.2610   10.024   2.2610  ?   ?    30.677   3.6851  ?   ?       ?      ? 
1 1 1  -16   49    4 o   14.127   5.3056   1.9538   2.0306   1.9538   2.0306  ?   ?    14.127   5.3056  ?   ?       ?      ? 
1 1 1  -16   49    5 o   16.316   6.1034   2.8570   2.6819   2.8570   2.6819  ?   ?    16.316   6.1034  ?   ?       ?      ? 
1 1 1  -16   49    6 o   12.776   5.6441   0.0768   2.8324   0.0768   2.8324  ?   ?    12.776   5.6441  ?   ?       ?      ? 
1 1 1  -16   49    7 o   12.856   5.0021   1.4531   1.8493   1.4531   1.8493  ?   ?    12.856   5.0021  ?   ?       ?      ? 
1 1 1  -16   49    8 o   13.685   5.6812   1.3056   2.5559   1.3056   2.5559  ?   ?    13.685   5.6812  ?   ?       ?      ? 
1 1 1  -16   49    9 o   12.880   5.4879   0.8172   2.4883   0.8172   2.4883  ?   ?    12.880   5.4879  ?   ?       ?      ? 
1 1 1  -16   49   10 o   8.3171   3.8968  -1.2902   1.6282  -1.2902   1.6282  ?   ?    8.3171   3.8968  ?   ?       ?      ? 
1 1 1  -16   49   11 o   12.814   5.5069   0.7373   2.5436   0.7373   2.5436  ?   ?    12.814   5.5069  ?   ?       ?      ? 
1 1 1  -16   49   12 o   7.7508   3.6110  -1.0015   1.3640  -1.0015   1.3640  ?   ?    7.7508   3.6110  ?   ?       ?      ? 
1 1 1  -16   49   13 f   18.455   6.3367   4.3991   2.8262   4.3991   2.8262  ?   ?    18.455   6.3367  ?   ?       ?      ? 
1 1 1  -16   49   14 o   9.3629   4.4665  -2.1012   2.3071  -2.1012   2.3071  ?   ?    9.3629   4.4665  ?   ?       ?      ? 
1 1 1  -16   49   15 o   22.554   5.6846   6.4358   2.5651   6.4358   2.5651  ?   ?    22.554   5.6846  ?   ?       ?      ? 
1 1 1  -16   49   16 o   14.793   5.4819   2.4852   2.1535   2.4852   2.1535  ?   ?    14.793   5.4819  ?   ?       ?      ? 
1 1 1  -16   49   17 o   14.444   6.0918   1.9046   3.0136   1.9046   3.0136  ?   ?    14.444   6.0918  ?   ?       ?      ? 
1 1 1  -16   49   18 o   15.337   5.6166   2.8723   2.2518   2.8723   2.2518  ?   ?    15.337   5.6166  ?   ?       ?      ? 
1 1 1  -16   49   19 o   15.461   5.7838   2.9645   2.4084   2.9645   2.4084  ?   ?    15.461   5.7838  ?   ?       ?      ? 
1 1 1  -16   49   20 o   16.063   5.7756   3.4222   2.3716   3.4222   2.3716  ?   ?    16.063   5.7756  ?   ?       ?      ? 
1 1 1  -16   50    1 o   20.597   6.0081   5.5768   2.7503   3.3270   4.7493   8.6722   6.5341   17.991   7.6203   23.204   9.2908 -5.213737 12.01617 
1 1 1  -16   50    2 o   22.360   5.9487   7.3247   2.5403   6.1102   4.6879   8.7613   5.5450   20.955   8.0083   23.765   8.7986 -2.810289 11.89736 
1 1 1  -16   50    3 o   15.546   6.1160   2.4730   2.7832   2.4730   2.7832  ?   ?    15.546   6.1160  ?   ?       ?      ? 
1 1 1  -16   50    4 o   15.752   5.5932   2.8355   2.2180   2.8355   2.2180  ?   ?    15.752   5.5932  ?   ?       ?      ? 
1 1 1  -16   50    5 o   12.195   5.2555   0.5284   2.3286   0.5284   2.3286  ?   ?    12.195   5.2555  ?   ?       ?      ? 
1 1 1  -16   50    6 o   11.277   5.0008  -0.0922   2.2518  -0.0922   2.2518  ?   ?    11.277   5.0008  ?   ?       ?      ? 
1 1 1  -16   50    7 o   19.582   5.6685   4.7370   2.3470   4.7370   2.3470  ?   ?    19.582   5.6685  ?   ?       ?      ? 
1 1 1  -16   50    8 o   14.649   5.9524   1.9415   2.7371   1.9415   2.7371  ?   ?    14.649   5.9524  ?   ?       ?      ? 
1 1 1  -16   50    9 o   7.8154   3.8371  -3.5267   2.0521  -3.5267   2.0521  ?   ?    7.8154   3.8371  ?   ?       ?      ? 
1 1 1  -16   50   10 f   14.465   5.2935   2.3132   1.9999   2.3132   1.9999  ?   ?    14.465   5.2935  ?   ?       ?      ? 
1 1 1  -16   50   11 o   15.635   5.5820   2.9153   2.2118   2.9153   2.2118  ?   ?    15.635   5.5820  ?   ?       ?      ? 
1 1 1  -16   50   12 o   8.3594   3.8191  -0.6513   1.4377  -0.6513   1.4377  ?   ?    8.3594   3.8191  ?   ?       ?      ? 
1 1 1  -16   50   13 o   15.658   5.9638   2.8293   2.5928   2.8293   2.5928  ?   ?    15.658   5.9638  ?   ?       ?      ? 
1 1 1  -16   50   14 o   15.583   5.5941   2.8969   2.2241   2.8969   2.2241  ?   ?    15.583   5.5941  ?   ?       ?      ? 
1 1 1  -16   50   15 o   11.956   5.3393   0.1597   2.6143   0.1597   2.6143  ?   ?    11.956   5.3393  ?   ?       ?      ? 
1 1 1  -16   50   16 o   23.153   5.0999   6.6202   2.2979   6.6202   2.2979  ?   ?    23.153   5.0999  ?   ?       ?      ? 
1 1 1  -16   50   17 o   12.744   5.5478   0.8970   2.6450   0.8970   2.6450  ?   ?    12.744   5.5478  ?   ?       ?      ? 
1 1 1  -16   50   18 o   11.984   5.2399   0.6789   2.3808   0.6789   2.3808  ?   ?    11.984   5.2399  ?   ?       ?      ? 
1 1 1  -16   51    1 o   19.361   5.7119   4.8622   2.6145   5.4129   4.7770   4.1963   5.7754   19.819   7.9403   18.904   8.2132 0.9150562 11.42387 
1 1 1  -16   51    2 o   22.700   4.7176   6.0211   2.0705   6.0211   2.0705  ?   ?    22.700   4.7176  ?   ?       ?      ? 
1 1 1  -16   51    3 o   22.794   6.1080   6.6478   2.8416   6.6478   2.8416  ?   ?    22.794   6.1080  ?   ?       ?      ? 
1 1 1  -16   51    4 o   7.7105   3.7717  -3.1918   1.9446  -3.1918   1.9446  ?   ?    7.7105   3.7717  ?   ?       ?      ? 
1 1 1  -16   51    5 o   16.746   5.7413   3.4191   2.3194   3.4191   2.3194  ?   ?    16.746   5.7413  ?   ?       ?      ? 
1 1 1  -16   51    6 o   18.243   5.6568   4.1718   2.2764   4.1718   2.2764  ?   ?    18.243   5.6568  ?   ?       ?      ? 
1 1 1  -16   51    7 o   8.8828   3.9345  -0.1690   1.3885  -0.1690   1.3885  ?   ?    8.8828   3.9345  ?   ?       ?      ? 
1 1 1  -16   51    8 o   7.8417   3.8347  -3.1734   2.0060  -3.1734   2.0060  ?   ?    7.8417   3.8347  ?   ?       ?      ? 
1 1 1  -16   51    9 o   9.8770   4.5489  -0.8909   2.0859  -0.8909   2.0859  ?   ?    9.8770   4.5489  ?   ?       ?      ? 
1 1 1  -16   51   10 o   10.944   4.6570   0.5192   1.7879   0.5192   1.7879  ?   ?    10.944   4.6570  ?   ?       ?      ? 
1 1 1  -16   51   11 o   22.658   6.0329   6.6478   2.7832   6.6478   2.7832  ?   ?    22.658   6.0329  ?   ?       ?      ? 
1 1 1  -16   51   12 o   8.3544   3.8600  -0.8509   1.5176  -0.8509   1.5176  ?   ?    8.3544   3.8600  ?   ?       ?      ? 
1 1 1  -16   51   13 o   14.634   5.5652   2.4699   2.2548   2.4699   2.2548  ?   ?    14.634   5.5652  ?   ?       ?      ? 
1 1 1  -16   51   14 o   12.242   5.1576   1.0414   2.1565   1.0414   2.1565  ?   ?    12.242   5.1576  ?   ?       ?      ? 
1 1 1  -16   51   15 o   12.505   5.6952  -0.0799   3.1519  -0.0799   3.1519  ?   ?    12.505   5.6952  ?   ?       ?      ? 
1 1 1  -16   51   16 o   12.855   5.8508   0.2089   3.3147   0.2089   3.3147  ?   ?    12.855   5.8508  ?   ?       ?      ? 
1 1 1  -16   52    1 o   12.002   4.1468  -4.9513   2.1501  -0.7557   4.9674  -8.1531   3.7908   14.529   6.8071   9.4758   4.7379 5.053230 8.293606 
1 1 1  -16   52    2 o   16.415   5.4087   3.3147   2.0582   3.3147   2.0582  ?   ?    16.415   5.4087  ?   ?       ?      ? 
1 1 1  -16   52    3 o   18.248   6.2477   4.3622   2.7464   4.3622   2.7464  ?   ?    18.248   6.2477  ?   ?       ?      ? 
1 1 1  -16   52    4 o   10.435   4.6407  -0.1260   1.9569  -0.1260   1.9569  ?   ?    10.435   4.6407  ?   ?       ?      ? 
1 1 1  -16   52    5 o   14.620   5.1688   2.4607   1.8924   2.4607   1.8924  ?   ?    14.620   5.1688  ?   ?       ?      ? 
1 1 1  -16   52    6 f   11.710   5.1613   0.2212   2.3501   0.2212   2.3501  ?   ?    11.710   5.1613  ?   ?       ?      ? 
1 1 1  -16   52    7 o   14.381   5.8465   1.9661   2.6419   1.9661   2.6419  ?   ?    14.381   5.8465  ?   ?       ?      ? 
1 1 1  -16   52    8 o   11.910   5.1178   0.6605   2.1965   0.6605   2.1965  ?   ?    11.910   5.1178  ?   ?       ?      ? 
1 1 1  -16   52    9 o   11.281   5.0711  -0.1260   2.3931  -0.1260   2.3931  ?   ?    11.281   5.0711  ?   ?       ?      ? 
1 1 1  -16   52   10 o   7.9911   3.8374  -2.0029   1.7756  -2.0029   1.7756  ?   ?    7.9911   3.8374  ?   ?       ?      ? 
1 1 1  -16   52   11 o   9.3181   4.4460  -2.0029   2.2886  -2.0029   2.2886  ?   ?    9.3181   4.4460  ?   ?       ?      ? 
1 1 1  -16   52   12 o   5.5360   2.7885  -4.0305   1.4070  -4.0305   1.4070  ?   ?    5.5360   2.7885  ?   ?       ?      ? 
1 1 1  -16   52   13 f   10.180   4.6931  -0.7895   2.2272  -0.7895   2.2272  ?   ?    10.180   4.6931  ?   ?       ?      ? 
1 1 1  -16   52   14 o   7.7441   3.6898  -1.4930   1.5636  -1.4930   1.5636  ?   ?    7.7441   3.6898  ?   ?       ?      ? 
1 1 1  -16   53    1 o   15.755   5.5230   3.0720   2.1565   3.0720   2.1565  ?   ?    15.755   5.5230  ?   ?       ?      ? 
1 1 1  -16   53    2 o   16.151   6.2707   3.2225   2.9030   3.2225   2.9030  ?   ?    16.151   6.2707  ?   ?       ?      ? 
1 1 1  -16   53    3 o   7.6337   3.6256  -1.4592   1.4991  -1.4592   1.4991  ?   ?    7.6337   3.6256  ?   ?       ?      ? 
1 1 1  -16   53    4 o   14.880   5.7037   2.5682   2.3839   2.5682   2.3839  ?   ?    14.880   5.7037  ?   ?       ?      ? 
1 1 1  -16   53    5 o   8.0769   3.9101  -2.5375   1.9538  -2.5375   1.9538  ?   ?    8.0769   3.9101  ?   ?       ?      ? 
1 1 1  -16   53    6 f   22.432   5.9235   6.6478   2.6972   6.6478   2.6972  ?   ?    22.432   5.9235  ?   ?       ?      ? 
1 1 1  -16   53    7 o   11.845   5.3072   0.1044   2.6020   0.1044   2.6020  ?   ?    11.845   5.3072  ?   ?       ?      ? 
1 1 1  -16   53    8 o   13.776   4.9696   2.1780   1.7572   2.1780   1.7572  ?   ?    13.776   4.9696  ?   ?       ?      ? 
1 1 1  -16   53    9 o   10.760   4.8540  -0.2120   2.2118  -0.2120   2.2118  ?   ?    10.760   4.8540  ?   ?       ?      ? 
1 1 1  -16   53   10 o   24.317   4.7228   7.1270   2.2149   7.1270   2.2149  ?   ?    24.317   4.7228  ?   ?       ?      ? 
1 1 1  -16   53   11 o   19.733   6.4810   5.6003   2.9553   5.6003   2.9553  ?   ?    19.733   6.4810  ?   ?       ?      ? 
1 1 1  -16   53   12 o   8.8715   4.0875  -0.7096   1.6865  -0.7096   1.6865  ?   ?    8.8715   4.0875  ?   ?       ?      ? 
1 1 1  -16   54    1 o   11.173   5.0237  -0.0707   2.3501  -0.0707   2.3501  ?   ?    11.173   5.0237  ?   ?       ?      ? 
1 1 1  -16   54    2 o   10.612   4.9135  -0.9062   2.4760  -0.9062   2.4760  ?   ?    10.612   4.9135  ?   ?       ?      ? 
1 1 1  -16   54    3 o   10.035   4.5723  -0.5253   2.0367  -0.5253   2.0367  ?   ?    10.035   4.5723  ?   ?       ?      ? 
1 1 1  -16   54    4 o   15.105   4.6615   2.7648   1.5483   2.7648   1.5483  ?   ?    15.105   4.6615  ?   ?       ?      ? 
1 1 1  -16   54    5 o   14.539   5.8254   2.3531   2.5713   2.3531   2.5713  ?   ?    14.539   5.8254  ?   ?       ?      ? 
1 1 1  -16   54    6 o   6.8836   3.3794  -2.7064   1.5913  -2.7064   1.5913  ?   ?    6.8836   3.3794  ?   ?       ?      ? 
1 1 1  -16   54    7 o   9.2546   4.3981  -1.7449   2.2088  -1.7449   2.2088  ?   ?    9.2546   4.3981  ?   ?       ?      ? 
1 1 1  -16   54    8 o   8.5536   4.0053  -1.0813   1.7111  -1.0813   1.7111  ?   ?    8.5536   4.0053  ?   ?       ?      ? 
1 1 1  -15    0    1 o   39.247   1.8601   15.507   1.4531   15.507   1.4531   15.507   1.4531   39.247   1.8601   39.247   1.8601 0.000000 0.000000 
1 1 1  -15    0    2 o   99.673   1.7626   99.447   3.5113   99.447   3.5113   99.447   3.5113   99.673   1.7626   99.673   1.7626 0.000000 0.000000 
1 1 1  -15    0    3 o  175.367   2.5781  307.771   9.0378  307.771   9.0378  307.771   9.0378  175.367   2.5781  175.367   2.5781 0.000000 0.000000 
1 1 1  -15    0    4 o  177.970   2.7572  317.009   9.8089  317.009   9.8089  317.009   9.8089  177.970   2.7572  177.970   2.7572 0.000000 0.000000 
1 1 1  -15    0    5 o  230.404   3.1706  531.271   14.604  531.271   14.604  531.271   14.604  230.404   3.1706  230.404   3.1706 0.000000 0.000000 
1 1 1  -15    0    6 o  261.323   3.8000  683.547   19.851  683.547   19.851  683.547   19.851  261.323   3.8000  261.323   3.8000 0.000000 0.000000 
1 1 1  -15    0    7 o  346.445   4.8143  1201.61   33.343  1201.61   33.343  1201.61   33.343  346.445   4.8143  346.445   4.8143 0.000000 0.000000 
1 1 1  -15    0    8 f  344.692   4.6381  1189.46   31.961  1189.46   31.961  1189.46   31.961  344.692   4.6381  344.692   4.6381 0.000000 0.000000 
1 1 1  -15    0    9 o  660.020   7.6751  4365.46  101.284  4365.46  101.284  4365.46  101.284  660.020   7.6751  660.020   7.6751 0.000000 0.000000 
1 1 1  -15    0   10 o  346.168   4.2784  1199.57   29.611  1199.57   29.611  1199.57   29.611  346.168   4.2784  346.168   4.2784 0.000000 0.000000 
1 1 1  -15    0   11 o   26.110   2.1887   6.9611   1.1274   6.9611   1.1274   6.9611   1.1274   26.110   2.1887   26.110   2.1887 0.000000 0.000000 
1 1 1  -15    0   12 o   34.291   2.0946   11.892   1.4254   11.892   1.4254   11.892   1.4254   34.291   2.0946   34.291   2.0946 0.000000 0.000000 
1 1 1  -15    0   13 o   26.996   2.6289   7.4957   1.3947   7.4957   1.3947   7.4957   1.3947   26.996   2.6289   26.996   2.6289 0.000000 0.000000 
1 1 1  -15    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    0   15 o   90.223   1.7994   81.515   3.2440   81.515   3.2440   81.515   3.2440   90.223   1.7994   90.223   1.7994 0.000000 0.000000 
1 1 1  -15    0   16 o   25.723   2.3227   6.7799   1.1766   6.7799   1.1766   6.7799   1.1766   25.723   2.3227   25.723   2.3227 0.000000 0.000000 
1 1 1  -15    0   17 o  189.749   2.9822  360.548   11.311  360.548   11.311  360.548   11.311  189.749   2.9822  189.749   2.9822 0.000000 0.000000 
1 1 1  -15    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    0   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    0   20 o   58.812   1.7743   34.692   2.0828   34.692   2.0828   34.692   2.0828   58.812   1.7743   58.812   1.7743 0.000000 0.000000 
1 1 1  -15    0   21 o  126.947   2.2460  161.384   5.6986  161.384   5.6986  161.384   5.6986  126.947   2.2460  126.947   2.2460 0.000000 0.000000 
1 1 1  -15    0   22 o  169.817   2.4886  288.762   8.4480  288.762   8.4480  288.762   8.4480  169.817   2.4886  169.817   2.4886 0.000000 0.000000 
1 1 1  -15    0   23 o   27.263   3.0283   7.7138   1.6159   7.7138   1.6159   7.7138   1.6159   27.263   3.0283   27.263   3.0283 0.000000 0.000000 
1 1 1  -15    0   24 o  230.139   3.3267  530.970   15.305  530.970   15.305  530.970   15.305  230.139   3.3267  230.139   3.3267 0.000000 0.000000 
1 1 1  -15    0   25 o  107.722   2.1221  116.300   4.5681  116.300   4.5681  116.300   4.5681  107.722   2.1221  107.722   2.1221 0.000000 0.000000 
1 1 1  -15    0   26 f   37.300   2.0892   14.061   1.5483   14.061   1.5483   14.061   1.5483   37.300   2.0892   37.300   2.0892 0.000000 0.000000 
1 1 1  -15    0   27 f  191.491   2.8851  368.028   11.044  368.028   11.044  368.028   11.044  191.491   2.8851  191.491   2.8851 0.000000 0.000000 
1 1 1  -15    0   28 o   30.527   2.1240   9.4710   1.2841   9.4710   1.2841   9.4710   1.2841   30.527   2.1240   30.527   2.1240 0.000000 0.000000 
1 1 1  -15    0   29 o   11.670   4.8077   1.9261   1.1059   1.9261   1.1059   1.9261   1.1059   11.670   4.8077   11.670   4.8077 0.000000 0.000000 
1 1 1  -15    0   30 o  139.320   2.3520  194.878   6.5495  194.878   6.5495  194.878   6.5495  139.320   2.3520  139.320   2.3520 0.000000 0.000000 
1 1 1  -15    0   31 o   14.426   5.7149   2.9153   1.5821   2.9153   1.5821   2.9153   1.5821   14.426   5.7149   14.426   5.7149 0.000000 0.000000 
1 1 1  -15    0   32 o  192.952   2.8712  374.962   11.075  374.962   11.075  374.962   11.075  192.952   2.8712  192.952   2.8712 0.000000 0.000000 
1 1 1  -15    0   33 o   13.513   5.3688   2.5713   1.3947   2.5713   1.3947   2.5713   1.3947   13.513   5.3688   13.513   5.3688 0.000000 0.000000 
1 1 1  -15    0   34 o   6.2574   4.2832  -0.7834   1.6097  -0.7834   1.6097  -0.7834   1.6097   6.2574   4.2832   6.2574   4.2832 0.000000 0.000000 
1 1 1  -15    0   35 o   6.6916   4.5235  -0.5868   1.7111  -0.5868   1.7111  -0.5868   1.7111   6.6916   4.5235   6.6916   4.5235 0.000000 0.000000 
1 1 1  -15    0   36 o   89.304   1.9560   80.363   3.4898   80.363   3.4898   80.363   3.4898   89.304   1.9560   89.304   1.9560 0.000000 0.000000 
1 1 1  -15    0   37 o   6.9470   4.6241  -0.2273   1.6527  -0.2273   1.6527  -0.2273   1.6527   6.9470   4.6241   6.9470   4.6241 0.000000 0.000000 
1 1 1  -15    0   38 f   28.842   2.5571   8.6323   1.4531   8.6323   1.4531   8.6323   1.4531   28.842   2.5571   28.842   2.5571 0.000000 0.000000 
1 1 1  -15    0   39 o   8.0075   4.8511   0.7588   1.4039   0.7588   1.4039   0.7588   1.4039   8.0075   4.8511   8.0075   4.8511 0.000000 0.000000 
1 1 1  -15    0   40 o   25.009   3.3980   6.6202   1.6742   6.6202   1.6742   6.6202   1.6742   25.009   3.3980   25.009   3.3980 0.000000 0.000000 
1 1 1  -15    0   41 o   13.031   5.5569   2.6081   1.4653   2.6081   1.4653   2.6081   1.4653   13.031   5.5569   13.031   5.5569 0.000000 0.000000 
1 1 1  -15    0   42 o   49.061   2.0934   24.610   2.0459   24.610   2.0459   24.610   2.0459   49.061   2.0934   49.061   2.0934 0.000000 0.000000 
1 1 1  -15    0   43 o   42.615   2.5713   18.874   2.1750   18.874   2.1750   18.874   2.1750   42.615   2.5713   42.615   2.5713 0.000000 0.000000 
1 1 1  -15    1    1 o  133.654   1.5662  178.583   2.9592  172.256   5.7907  185.195   6.0518  131.235   2.2062  136.074   2.2237 -4.839508 3.132487 
1 1 1  -15    1    2 o  336.510   3.2538  1130.98   15.451  1197.01   32.539  1071.27   29.424  345.839   4.7043  327.181   4.4965 18.65723 6.507630 
1 1 1  -15    1    3 o  186.065   1.8943  346.301   4.9841  347.182   9.9072  345.409   10.030  186.304   2.6589  185.827   2.6988 0.4769440 3.788538 
1 1 1  -15    1    4 o  491.249   4.4374  2417.59   30.808  2382.46   62.586  2451.64   60.675  487.717   6.4162  494.781   6.1315 -7.064178 8.874847 
1 1 1  -15    1    5 o  252.276   2.4472  636.750   8.7305  645.003   17.510  628.543   17.412  253.907   3.4482  250.646   3.4734 3.261551 4.894368 
1 1 1  -15    1    6 o  184.798   1.9928  340.384   5.1705  324.378   9.5416  359.316   11.287  180.077   2.6493  189.519   2.9777 -9.442032 3.985655 
1 1 1  -15    1    7 o  257.864   2.4999  665.170   9.1145  647.196   17.934  683.744   18.533  254.323   3.5259  261.405   3.5450 -7.081421 4.999866 
1 1 1  -15    1    8 o  248.685   3.3810   0.0000   0.0000  ?   ?   618.820   16.816  ?   ?   248.685   3.3810      ?      ? 
1 1 1  -15    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    1   11 o  247.243   3.3063   0.0000   0.0000  ?   ?   611.773   16.349  ?   ?   247.243   3.3063      ?      ? 
1 1 1  -15    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    1   14 o   85.346   1.6612   0.0000   0.0000  ?   ?    72.862   2.8355  ?   ?    85.346   1.6612      ?      ? 
1 1 1  -15    1   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    1   16 o  116.281   1.6113  132.213   2.5947  168.127   6.1563  106.048   4.4851  129.615   2.3748  102.947   2.1784 26.66771 3.222603 
1 1 1  -15    1   17 o   20.488   2.3623   4.5784   0.6185   2.5897   1.3117   6.3529   1.1704   15.781   4.1143   25.195   2.3228 -9.413626 4.724642 
1 1 1  -15    1   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    1   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    1   20 o   90.108   1.2703   80.839   1.6023   86.068   3.5574   76.554   2.9153   92.743   1.9179   87.474   1.6664 5.269043 2.540689 
1 1 1  -15    1   21 o   59.941   1.1753   35.902   0.9928   31.396   1.9046   40.808   2.0736   56.016   1.7001   63.865   1.6234 -7.848881 2.350687 
1 1 1  -15    1   22 o  269.096   2.5534  725.186   9.7033  762.267   20.241  691.043   18.638  275.681   3.6712  262.511   3.5499 13.16989 5.106786 
1 1 1  -15    1   23 o   31.243   1.8631   10.581   0.7333   6.2300   1.6343   14.122   1.3302   24.924   3.2786   37.563   1.7706 -12.63965 3.726179 
1 1 1  -15    1   24 o   70.160   1.4733   49.334   1.4516   48.756   3.1027   49.843   2.7279   69.766   2.2237   70.554   1.9332 -0.7883682 2.946518 
1 1 1  -15    1   25 o  187.225   2.0103  351.874   5.3212  351.750   10.497  352.002   10.792  187.201   2.8037  187.249   2.8817 -0.4739380E-01 4.020548 
1 1 1  -15    1   26 o  113.347   1.4681  128.795   2.3531  127.531   4.7124  130.056   4.7002  112.789   2.0890  113.904   2.0632 -1.114662 2.936148 
1 1 1  -15    1   27 o   64.674   1.2141   41.263   1.0945   49.923   2.5190   34.609   1.9354   70.576   1.7846   58.772   1.6465 11.80328 2.428133 
1 1 1  -15    1   28 o   73.871   1.2514   54.528   1.3033   60.202   2.7709   49.490   2.4607   77.484   1.7881   70.257   1.7512 7.227097 2.502767 
1 1 1  -15    1   29 o   75.372   1.2801   56.603   1.3548   51.115   2.4822   63.197   2.9829   71.387   1.7385   79.356   1.8794 -7.969620 2.560236 
1 1 1  -15    1   30 o   58.438   1.3316   34.278   1.1002   35.294   2.2395   33.297   2.1627   59.288   1.8886   57.588   1.8777 1.700207 2.663235 
1 1 1  -15    1   31 o   44.412   1.4917   19.640   0.9220   14.789   1.6681   25.636   2.0613   38.334   2.1758   50.490   2.0413 -12.15638 2.983425 
1 1 1  -15    1   32 o   92.677   1.3482   86.446   1.7636   84.409   3.6250   88.375   3.4345   91.593   1.9788   93.761   1.8315 -2.168213 2.696348 
1 1 1  -15    1   33 o   29.998   1.8922   9.1539   0.7939   11.130   1.6466   7.3144   1.5329   33.163   2.4825   26.833   2.8564 6.330124 3.784450 
1 1 1  -15    1   34 o   57.339   1.2925   33.059   1.0458   36.148   2.1995   30.259   1.9937   59.884   1.8365   54.793   1.8193 5.090611 2.585082 
1 1 1  -15    1   35 f   80.054   1.3160   64.934   1.4824   59.385   3.0259   70.263   2.9061   76.642   1.9741   83.467   1.7409 -6.825394 2.632033 
1 1 1  -15    1   36 o   69.924   1.5453   49.578   1.5174   50.826   3.2809   48.504   2.8232   70.673   2.3212   69.176   2.0406 1.497444 3.090605 
1 1 1  -15    1   37 o   32.051   2.2432   10.661   1.0162   11.176   2.0859   10.171   1.9814   32.803   3.1795   31.299   3.1654 1.503775 4.486465 
1 1 1  -15    1   38 o   12.788   2.9641   1.2347   0.7195  -0.4792   1.2872   3.4068   1.6312   8.2502   3.7133   17.325   4.6212 -9.074560 5.928234 
1 1 1  -15    1   39 o   53.759   1.5144   29.609   1.1474   26.944   2.3009   32.259   2.2886   51.284   2.2433   56.234   2.0349 -4.949337 3.028767 
1 1 1  -15    1   40 o   34.388   2.2477   12.504   1.0888   10.927   2.0644   14.263   2.3040   32.077   3.2179   36.700   3.1390 -4.622944 4.495351 
1 1 1  -15    1   41 o   22.441   3.1731   6.0205   0.9884   3.5297   1.9630   8.5463   1.9907   16.897   5.2558   27.984   3.5568 -11.08685 6.346167 
1 1 1  -15    1   42 o   14.043   3.3077   2.2698   0.8032   3.0566   1.5544   1.4285   1.6620   15.921   4.6147   12.165   4.7401 3.755970 6.615423 
1 1 1  -15    1   43 o   43.926   1.8429   20.495   1.1363   21.452   2.1688   19.443   2.3869   45.193   2.3995   42.659   2.7977 2.534050 3.685774 
1 1 1  -15    2    1 f  311.270   3.0568  968.922   13.404  957.109   25.415  982.105   28.364  309.275   4.1087  313.266   4.5271 -3.991608 6.113629 
1 1 1  -15    2    2 o  122.947   1.6186  150.951   2.7817  153.873   6.1379  148.528   5.0872  124.032   2.4743  121.862   2.0873 2.169365 3.237125 
1 1 1  -15    2    3 o  190.366   2.1037  362.438   5.6556  364.932   11.695  360.103   10.952  190.998   3.0616  189.734   2.8861 1.264206 4.207445 
1 1 1  -15    2    4 o  201.284   2.0771  404.642   5.9028  385.004   11.305  426.098   12.352  196.183   2.8812  206.385   2.9926 -10.20193 4.154155 
1 1 1  -15    2    5 o  256.447   2.4161  657.948   8.7607  638.616   17.372  677.615   17.673  252.646   3.4380  260.248   3.3955 -7.601578 4.832105 
1 1 1  -15    2    6 o   65.167   1.3365   42.453   1.2282   47.536   2.5405   37.696   2.3777   68.941   1.8425   61.392   1.9365 7.548878 2.673017 
1 1 1  -15    2    7 o  348.063   3.1604  1212.71   15.556  1229.35   31.162  1196.12   31.061  350.449   4.4461  345.677   4.4928 4.772400 6.320793 
1 1 1  -15    2    8 o  135.081   1.4947  182.353   2.8511  197.999   5.8859  167.654   5.5296  140.696   2.0917  129.465   2.1356 11.23021 2.989300 
1 1 1  -15    2    9 o  244.670   3.4038   0.0000   0.0000  ?   ?   599.040   16.656  ?   ?   244.670   3.4038      ?      ? 
1 1 1  -15    2   10 o  137.026   1.5201  186.105   2.9177  211.175   6.5249  165.826   5.2777  145.295   2.2454  128.756   2.0495 16.53894 3.040106 
1 1 1  -15    2   11 o  172.880   2.5179  299.013   8.7060  299.013   8.7060  ?   ?   172.880   2.5179  ?   ?       ?      ? 
1 1 1  -15    2   12 o  320.215   3.0115  1024.18   13.593  1088.65   28.954  967.139   25.620  329.671   4.3913  310.759   4.1222 18.91147 6.022977 
1 1 1  -15    2   13 o   35.962   1.2624   12.685   0.6303   16.521   1.4653   9.7905   1.1059   40.639   1.8029   31.285   1.7675 9.354797 2.524757 
1 1 1  -15    2   14 o   79.862   1.2805   63.443   1.4363   53.050   2.6696   75.547   3.1089   72.822   1.8329   86.902   1.7887 -14.07997 2.561097 
1 1 1  -15    2   15 o   72.723   1.7531   52.906   2.5498   52.906   2.5498  ?   ?    72.723   1.7531  ?   ?       ?      ? 
1 1 1  -15    2   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    2   17 o   19.607   2.1357   3.9514   0.5637   5.1425   1.1704   2.8447   1.0875   22.666   2.5819   16.547   3.4027 6.118652 4.271357 
1 1 1  -15    2   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    2   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    2   20 o  120.179   1.4307  144.312   2.4268  131.045   4.6664  158.687   5.0565  114.433   2.0389  125.926   2.0077 -11.49325 2.861489 
1 1 1  -15    2   21 o  148.259   1.7076  218.599   3.5528  241.361   7.8397  199.735   6.4973  155.262   2.5247  141.255   2.2998 14.00677 3.415144 
1 1 1  -15    2   22 o  243.090   2.4213  591.988   8.2799  584.441   15.569  600.560   17.685  241.472   3.2237  244.707   3.6136 -3.234634 4.842586 
1 1 1  -15    2   23 o   95.521   1.4674   91.479   1.9769   94.869   3.8492   87.899   4.0643   97.349   1.9770   93.694   2.1689 3.654694 2.934745 
1 1 1  -15    2   24 o   73.806   1.6015   53.783   1.6377   61.541   3.8431   48.021   2.8539   78.366   2.4520   69.246   2.0607 9.119965 3.202911 
1 1 1  -15    2   25 o  139.331   1.6668  194.901   3.2772  202.875   6.4205  186.587   6.6939  142.261   2.2566  136.401   2.4538 5.860352 3.333626 
1 1 1  -15    2   26 o  128.065   1.5979  163.573   2.8760  179.506   6.2853  150.132   5.3023  133.767   2.3493  122.363   2.1666 11.40448 3.195880 
1 1 1  -15    2   27 o  103.213   1.3423  106.828   1.9583  102.313   3.8953  111.394   3.9383  101.015   1.9281  105.411   1.8681 -4.396141 2.684614 
1 1 1  -15    2   28 o   36.558   1.5490   13.427   0.7931   13.329   1.7203   13.511   1.4715   36.422   2.3616   36.694   2.0051 -0.2711906 3.098012 
1 1 1  -15    2   29 o   35.811   1.6251   12.983   0.8090   13.842   1.4991   11.975   1.7572   37.129   2.0188   34.492   2.5472 2.637405 3.250234 
1 1 1  -15    2   30 o   71.522   1.2514   51.160   1.2619   46.556   2.3808   56.353   2.6849   68.113   1.7477   74.931   1.7916 -6.817871 2.502836 
1 1 1  -15    2   31 o   18.950   2.5590   3.7214   0.6491   3.7355   1.5299   3.7110   1.1274   18.748   4.1869   19.152   2.9434 -0.4036064 5.117979 
1 1 1  -15    2   32 o  112.585   1.7059  126.351   2.6575  115.268   4.6326  141.263   6.2331  106.966   2.1654  118.205   2.6366 -11.23875 3.411830 
1 1 1  -15    2   33 o   53.502   1.3389   28.873   1.0102   27.436   2.0675   30.247   1.9753   52.180   1.9811   54.824   1.8015 -2.643925 2.677711 
1 1 1  -15    2   34 o   65.936   1.3794   43.941   1.2824   41.982   2.6358   45.797   2.4975   64.473   2.0441   67.398   1.8528 -2.925369 2.758846 
1 1 1  -15    2   35 o   53.265   1.4940   28.787   1.1220   31.113   2.2333   26.438   2.2548   55.463   2.0134   51.067   2.2077 4.395363 2.987921 
1 1 1  -15    2   36 o   57.333   1.3622   33.144   1.1007   30.056   2.0705   36.649   2.3501   54.502   1.8995   60.163   1.9531 -5.660980 2.724442 
1 1 1  -15    2   37 o   18.035   2.7770   3.5987   0.7319   5.5081   1.4746   1.7172   1.4531   23.020   3.2028   13.051   4.5375 9.969244 5.553979 
1 1 1  -15    2   38 o   38.660   1.5100   15.441   0.8078   11.671   1.5974   19.298   1.6343   33.736   2.3676   43.584   1.8749 -9.847759 3.020028 
1 1 1  -15    2   39 o   33.547   1.6396   11.619   0.7686   13.876   1.5606   9.4280   1.5145   36.849   2.1175   30.245   2.5037 6.604086 3.279114 
1 1 1  -15    2   40 o   55.977   1.4532   32.119   1.1501   32.867   2.3439   31.399   2.2579   56.607   2.0704   55.348   2.0397 1.258587 2.906367 
1 1 1  -15    2   41 o   35.717   1.9298   13.436   0.9731   12.282   1.8954   14.653   1.9999   34.109   2.7785   37.326   2.6789 -3.217236 3.859633 
1 1 1  -15    2   42 o   26.319   2.2368   7.4682   0.8264   7.4895   1.7725   7.4496   1.5483   26.218   3.3804   26.419   2.9302 -0.2014141 4.473632 
1 1 1  -15    2   43 o   41.166   2.0304   18.611   1.1279   22.174   2.0982   14.469   2.4392   46.051   2.2781   36.280   3.3616 9.770702 4.060769 
1 1 1  -15    3    1 o  259.500   2.2917  673.679   8.4104  671.665   16.835  675.689   16.807  259.113   3.2485  259.888   3.2335 -0.7755432 4.583468 
1 1 1  -15    3    2 o  194.065   1.9386  375.073   5.2988  332.565   9.9379  423.625   11.351  182.338   2.7251  205.792   2.7579 -23.45389 3.877156 
1 1 1  -15    3    3 o  340.570   3.1060  1160.23   14.951  1186.54   30.698  1135.25   29.144  344.329   4.4577  336.812   4.3265 7.517151 6.212050 
1 1 1  -15    3    4 o  340.040   3.0455  1153.47   14.571  1095.68   27.175  1220.28   31.417  330.898   4.1062  349.182   4.4987 -18.28400 6.090940 
1 1 1  -15    3    5 o  195.390   2.0137  382.182   5.5587  364.446   11.164  399.771   11.071  190.870   2.9244  199.910   2.7691 -9.040176 4.027432 
1 1 1  -15    3    6 o  389.744   3.6664  1520.84   20.207  1511.89   40.050  1529.96   40.784  388.590   5.1532  390.899   5.2167 -2.308838 7.332749 
1 1 1  -15    3    7 o  231.003   2.2977  533.809   7.5049  544.647   15.228  523.278   14.798  233.314   3.2634  228.692   3.2353 4.621674 4.595329 
1 1 1  -15    3    8 o  140.851   1.5826  198.382   3.1513  194.374   6.1778  202.555   6.4328  139.399   2.2159  142.302   2.2603 -2.902466 3.165245 
1 1 1  -15    3    9 o  174.297   3.8387  304.060   13.382  304.060   13.382  ?   ?   174.297   3.8387  ?   ?       ?      ? 
1 1 1  -15    3   10 o   93.073   1.2784   86.623   1.6791   78.231   3.2686   95.487   3.4529   88.439   1.8479   97.707   1.7670 -9.268730 2.556777 
1 1 1  -15    3   11 o  164.531   1.6908  269.225   3.9088  296.577   8.5586  246.233   7.1946  172.174   2.4854  156.887   2.2929 15.28705 3.381556 
1 1 1  -15    3   12 o   25.467   1.9766   6.7038   0.6704   9.6461   1.3885   3.9567   1.2964   31.051   2.2359   19.882   3.2602 11.16909 3.953220 
1 1 1  -15    3   13 o  201.024   2.0195  403.622   5.7304  372.240   10.961  438.002   12.008  192.853   2.8418  209.194   2.8702 -16.34108 4.038997 
1 1 1  -15    3   14 o   97.200   2.2029   94.532   4.2824   94.532   4.2824  ?   ?    97.200   2.2029  ?   ?       ?      ? 
1 1 1  -15    3   15 o  245.777   2.4683  605.193   8.5559  599.915   17.818  610.068   16.460  244.729   3.6403  246.824   3.3343 -2.095032 4.936511 
1 1 1  -15    3   16 o   91.606   1.2856   82.868   1.6443   97.164   3.7509   71.710   2.9276   98.547   1.9031   84.664   1.7290 13.88324 2.571201 
1 1 1  -15    3   17 o  124.493   2.2097   0.0000   0.0000  ?   ?   155.099   5.5019  ?   ?   124.493   2.2097      ?      ? 
1 1 1  -15    3   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    3   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    3   20 o  169.036   1.8720  276.146   4.3215  361.881   10.829  219.208   7.1915  190.094   2.8483  147.979   2.4299 42.11511 3.743955 
1 1 1  -15    3   21 o  259.203   2.4869  673.442   9.1104  675.256   18.622  671.705   17.836  259.533   3.5877  258.874   3.4449 0.6582031 4.973831 
1 1 1  -15    3   22 o  174.845   1.8355  300.675   4.4598  364.772   10.420  252.715   7.7967  190.829   2.7302  158.862   2.4539 31.96729 3.670974 
1 1 1  -15    3   23 o  104.582   1.3789  109.493   2.0359  109.563   3.9383  109.418   4.2148  104.621   1.8822  104.544   2.0158 0.7650757E-01 2.757897 
1 1 1  -15    3   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    3   25 o   45.943   1.2577   20.590   0.7926   14.168   1.3640   29.500   1.8924   37.611   1.8133   54.274   1.7433 -16.66382 2.515376 
1 1 1  -15    3   26 o  137.923   1.7048  190.785   3.3232  195.425   6.8229  186.378   6.4788  139.550   2.4446  136.295   2.3768 3.255432 3.409569 
1 1 1  -15    3   27 f   39.930   1.4411   15.786   0.7963   11.311   1.4223   21.479   1.8094   33.578   2.1180   46.282   1.9548 -12.70445 2.882171 
1 1 1  -15    3   28 o   90.756   1.3346   82.622   1.7121   82.717   3.3638   82.523   3.4867   90.814   1.8520   90.697   1.9222 0.1166611 2.669238 
1 1 1  -15    3   29 o   26.040   1.6143   6.8103   0.5939   7.2806   1.2257   6.3683   1.1520   26.912   2.2773   25.168   2.2886 1.743320 3.228586 
1 1 1  -15    3   30 o   15.727   2.5949   2.4766   0.6288   0.8602   1.1643   4.3745   1.3670   10.666   4.0152   20.787   3.2882 -10.12128 5.189749 
1 1 1  -15    3   31 o   68.552   1.1579   47.097   1.1210   49.957   2.3347   44.455   2.1565   70.548   1.6547   66.555   1.6201 3.993042 2.315773 
1 1 1  -15    3   32 o  115.438   1.5324  134.884   2.4850  118.662   5.0166  150.807   4.9244  108.468   2.3125  122.408   2.0115 -13.93913 3.064887 
1 1 1  -15    3   33 o   26.238   1.9767   7.1485   0.7035   5.8798   1.5606   8.1899   1.2810   23.999   3.2513   28.476   2.2493 -4.476967 3.953490 
1 1 1  -15    3   34 o   67.905   1.2885   46.467   1.2359   50.110   2.5283   42.983   2.4177   70.517   1.7927   65.293   1.8514 5.223587 2.577068 
1 1 1  -15    3   35 o   32.165   1.8472   10.668   0.8003   9.8181   1.8893   11.293   1.3885   30.928   3.0543   33.401   2.0786 -2.472687 3.694483 
1 1 1  -15    3   36 o   60.500   1.3586   36.084   1.1343   46.237   2.7341   28.886   1.9384   67.543   2.0240   53.457   1.8131 14.08613 2.717292 
1 1 1  -15    3   37 o   18.681   3.2337   3.8969   0.8491   4.5466   1.7818   3.3055   1.6220   20.187   4.5257   17.176   4.6202 3.010664 6.467431 
1 1 1  -15    3   38 o   14.036   3.4627   1.5352   0.9756  -0.5745   1.8831   3.8031   2.0244   9.9729   4.4899   18.100   5.2728 -8.126759 6.925438 
1 1 1  -15    3   39 o   71.089   1.4559   51.533   1.4592   45.592   2.8078   57.962   3.0382   66.797   2.1018   75.381   2.0152 -8.584068 2.911798 
1 1 1  -15    3   40 o   14.639   3.4539   2.4206   0.8447   2.7095   1.5237   2.0613   1.8954   15.308   4.6045   13.969   5.1493 1.339215 6.907779 
1 1 1  -15    3   41 o   35.580   2.2994   13.897   1.1049   18.644   2.2426   9.2866   2.1780   42.119   2.6622   29.042   3.7499 13.07751 4.598760 
1 1 1  -15    3   42 f   27.661   2.4782   8.3959   0.9594   8.2821   2.0705   8.4941   1.7879   27.276   3.7955   28.046   3.1874 -0.7705059 4.956392 
1 1 1  -15    3   43 o   38.785   1.7770   15.841   0.9683   13.231   1.8309   18.770   2.0552   35.339   2.5905   42.231   2.4332 -6.891571 3.554045 
1 1 1  -15    4    1 o  420.401   3.7591  1768.42   22.311  1742.34   42.974  1796.59   46.403  417.193   5.1504  423.609   5.4770 -6.415710 7.518288 
1 1 1  -15    4    2 o  164.537   1.8675  265.843   4.2657  224.947   7.4342  320.901   10.009  149.964   2.4787  179.109   2.7940 -29.14525 3.734992 
1 1 1  -15    4    3 o  145.987   1.5859  213.139   3.2730  211.565   6.4328  214.770   6.6632  145.439   2.2115  146.535   2.2736 -1.096344 3.171737 
1 1 1  -15    4    4 o  119.031   1.4574  142.447   2.4148  134.148   5.2654  149.477   4.4605  115.810   2.2733  122.252   1.8243 -6.442665 2.914795 
1 1 1  -15    4    5 o  206.142   2.1863  425.339   6.3651  456.705   12.878  394.684   12.586  213.663   3.0136  198.622   3.1683 15.04111 4.372637 
1 1 1  -15    4    6 o  434.001   3.9290  1886.38   24.115  1874.57   48.147  1898.24   48.313  432.639   5.5644  435.364   5.5486 -2.724701 7.858088 
1 1 1  -15    4    7 o  343.618   3.2525  1182.03   15.804  1184.64   31.860  1179.45   31.362  343.993   4.6309  343.244   4.5685 0.7485657 6.505067 
1 1 1  -15    4    8 o  302.869   3.7192  910.434   14.728  955.312   38.716  882.880   23.771  308.739   6.2701  296.999   4.0019 11.73996 7.438357 
1 1 1  -15    4    9 o   28.764   2.0577   7.6804   0.6941   10.092   2.3101   6.6447   0.9923   31.754   3.6375   25.774   1.9249 5.979885 4.115425 
1 1 1  -15    4   10 o  141.230   1.5581  199.530   3.1118  198.780   6.2577  200.273   6.1901  140.966   2.2196  141.495   2.1874 -0.5290680 3.116265 
1 1 1  -15    4   11 o  266.152   2.6171  709.212   9.8470  682.742   19.581  735.989   19.808  261.152   3.7490  271.152   3.6526 -9.999878 5.234138 
1 1 1  -15    4   12 o  248.649   2.3710  617.678   8.3209  655.924   17.489  582.967   15.873  255.972   3.4162  241.326   3.2887 14.64558 4.741918 
1 1 1  -15    4   13 o   16.803   2.0720   2.9727   0.4616   2.2272   1.0045   3.6065   0.8540   14.621   3.4807   18.986   2.2491 -4.364984 4.144091 
1 1 1  -15    4   14 o  324.900   4.5186  1058.09   29.362  1058.09   29.362  ?   ?   324.900   4.5186  ?   ?       ?      ? 
1 1 1  -15    4   15 o   42.046   1.2300   17.710   0.7190   13.154   1.3517   22.886   1.5360   36.261   1.8638   47.832   1.6056 -11.57104 2.460055 
1 1 1  -15    4   16 o  113.163   1.4326  127.829   2.2871  141.226   4.8077  115.673   4.3622  118.805   2.0234  107.521   2.0286 11.28406 2.865135 
1 1 1  -15    4   17 o   12.356   2.8389   1.4742   0.5687   1.5790   1.1090   1.3640   1.1674   12.619   3.9555   12.092   4.0733 0.5265799 5.677793 
1 1 1  -15    4   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    4   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    4   20 o  197.785   3.0536   0.0000   0.0000  ?   ?   391.849   12.079  ?   ?   197.785   3.0536      ?      ? 
1 1 1  -15    4   21 o  116.595   1.5282  135.189   2.4877  145.548   5.6003  126.910   4.4759  120.580   2.3222  112.611   1.9873 7.968712 3.056500 
1 1 1  -15    4   22 o  205.760   2.0831  424.021   6.0589  407.531   11.858  441.249   12.389  201.673   2.9399  209.848   2.9520 -8.175476 4.166193 
1 1 1  -15    4   23 o  174.654   1.9533  305.645   4.8229  302.269   9.4710  309.147   9.8273  173.677   2.7266  175.632   2.7977 -1.955170 3.906604 
1 1 1  -15    4   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    4   25 o  106.885   1.3568  114.360   2.0479  124.158   4.2240  105.139   3.9752  111.328   1.8971  102.443   1.9402 8.885094 2.713539 
1 1 1  -15    4   26 o  186.653   2.0134  349.179   5.2846  335.634   9.8488  364.861   11.403  182.805   2.6938  190.501   2.9930 -7.696198 4.026717 
1 1 1  -15    4   27 o   36.155   1.4475   13.056   0.7258   12.638   1.2902   13.594   1.6589   35.508   1.8168   36.802   2.2538 -1.293934 2.894927 
1 1 1  -15    4   28 o  101.568   1.3384  103.490   1.9223  104.878   3.8431  102.101   3.8461  102.252   1.8792  100.885   1.9062 1.367355 2.676764 
1 1 1  -15    4   29 o   34.856   1.4425   11.749   0.6874   16.355   1.7111   8.6569   1.1489   40.348   2.1204   29.365   1.9563 10.98351 2.885024 
1 1 1  -15    4   30 o   84.468   1.2687   71.607   1.5122   71.504   2.9123   71.719   3.1457   84.416   1.7249   84.519   1.8609 -0.1033020 2.537428 
1 1 1  -15    4   31 o   23.646   2.6053   5.7914   0.8477   5.2470   1.7172   6.3222   1.6742   22.341   3.9868   24.951   3.3551 -2.609787 5.210697 
1 1 1  -15    4   32 o   10.606   2.8553   0.6424   0.6197   1.5421   1.3455  -0.1260   1.1489   12.729   4.3721   8.4815   3.6738 4.247901 5.710684 
1 1 1  -15    4   33 o   37.035   1.8546   13.888   0.9703   13.133   1.8739   14.700   2.0122   35.996   2.6030   38.075   2.6424 -2.078880 3.709112 
1 1 1  -15    4   34 o   20.867   2.8435   4.6116   0.8003   5.3914   1.8002   3.9875   1.4408   22.427   4.1693   19.308   3.8676 3.119886 5.686913 
1 1 1  -15    4   35 o   63.354   1.3499   40.460   1.2050   46.071   2.5375   35.386   2.2948   67.537   1.8786   59.171   1.9391 8.366486 2.699844 
1 1 1  -15    4   36 o   14.194   3.0952   2.1485   0.6912   1.7142   1.3763   2.5866   1.3885   13.014   4.4227   15.374   4.3314 -2.359388 6.190441 
1 1 1  -15    4   37 o   57.992   1.4757   34.089   1.2033   32.348   2.2364   36.117   2.6051   56.443   1.9811   59.542   2.1876 -3.098991 2.951349 
1 1 1  -15    4   38 o   50.194   1.6759   25.840   1.1892   24.942   2.3347   26.772   2.4238   49.306   2.3676   51.081   2.3725 -1.774994 3.351745 
1 1 1  -15    4   39 o   29.572   2.0226   9.0717   0.8398   10.838   1.7940   7.5172   1.5790   32.303   2.7769   26.841   2.9414 5.461094 4.045115 
1 1 1  -15    4   40 o   45.531   1.4521   21.192   0.9323   19.301   1.7633   23.313   1.9784   43.395   2.0317   47.667   2.0752 -4.272221 2.904181 
1 1 1  -15    4   41 o   33.607   1.8854   11.933   0.8764   12.512   1.5974   11.228   1.9415   34.723   2.3002   32.490   2.9878 2.233501 3.770712 
1 1 1  -15    4   42 o   25.506   2.3870   7.1226   0.8516   6.5003   1.7818   7.6923   1.6312   24.238   3.6755   26.773   3.0464 -2.535072 4.773913 
1 1 1  -15    4   43 f   18.458   3.6228   4.3571   1.0598   2.3316   2.0613   6.5003   2.1811   14.051   5.3276   22.866   4.9107 -8.814646 7.245613 
1 1 1  -15    5    1 o  178.678   1.9746  319.672   4.9770  351.879   10.107  288.424   9.8058  187.556   2.6944  169.801   2.8874 17.75510 3.949299 
1 1 1  -15    5    2 o  262.901   2.5293  688.434   9.3557  638.081   17.378  747.153   20.266  252.540   3.4407  273.262   3.7082 -20.72211 5.058539 
1 1 1  -15    5    3 o  531.803   4.7504  2830.11   35.672  2724.46   68.506  2944.89   74.428  521.483   6.5683  542.122   6.8645 -20.63928 9.500783 
1 1 1  -15    5    4 f  106.224   1.4758  112.939   2.2141  105.609   4.4052  120.345   4.4513  102.756   2.1435  109.692   2.0290 -6.936256 2.951556 
1 1 1  -15    5    5 o  392.935   3.4140  1545.09   18.965  1590.03   38.723  1501.95   37.168  398.530   4.8582  387.340   4.7979 11.19031 6.827986 
1 1 1  -15    5    6 f  433.770   3.9331  1881.58   24.060  1951.62   50.811  1818.59   45.699  441.401   5.7556  426.139   5.3620 15.26221 7.866266 
1 1 1  -15    5    7 o  392.105   3.5611  1539.62   19.746  1554.99   39.484  1524.26   39.500  394.065   5.0099  390.146   5.0622 3.919128 7.122116 
1 1 1  -15    5    8 o  171.622   2.3350  292.811   4.6168  300.002   14.641  289.499   6.7430  173.116   4.2287  170.127   1.9818 2.988556 4.670052 
1 1 1  -15    5    9 o  240.977   2.7781  580.338   8.1272  584.199   23.805  578.337   12.340  241.518   4.9282  240.437   2.5662 1.081375 5.556293 
1 1 1  -15    5   10 o   68.200   1.1334   46.586   1.0905   42.566   2.1688   50.651   2.1934   65.236   1.6623   71.164   1.5411 -5.927666 2.266762 
1 1 1  -15    5   11 o  348.382   3.1312  1214.99   15.418  1183.94   30.044  1247.73   31.669  343.819   4.3692  352.945   4.4864 -9.126587 6.262403 
1 1 1  -15    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    5   13 o  147.247   1.7194  215.833   3.4922  225.623   8.1285  208.460   6.1225  150.147   2.7068  144.346   2.1208 5.801468 3.438705 
1 1 1  -15    5   14 o  117.291   1.4941  137.208   2.4264  141.300   5.5572  134.037   4.3069  118.831   2.3383  115.751   1.8604 3.080353 2.988113 
1 1 1  -15    5   15 o  166.973   1.8267  278.371   4.2992  293.409   9.1453  265.030   8.1131  171.213   2.6707  162.732   2.4928 8.480927 3.653338 
1 1 1  -15    5   16 o  187.417   2.7800  351.633   10.420  351.633   10.420  ?   ?   187.417   2.7800  ?   ?       ?      ? 
1 1 1  -15    5   17 o   59.519   1.5004   36.390   1.2166   46.175   2.3777   26.137   2.4914   67.937   1.7500   51.101   2.4377 16.83563 3.000800 
1 1 1  -15    5   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    5   19 o   69.071   1.5844   44.945   1.4118   59.950   4.0550   36.932   2.1658   77.386   2.6200   60.756   1.7823 16.62971 3.168777 
1 1 1  -15    5   20 o  194.582   2.1289  377.476   5.8313  414.520   12.598  345.554   10.856  203.419   3.0966  185.745   2.9224 17.67348 4.257885 
1 1 1  -15    5   21 o  174.532   1.8862  305.045   4.6545  315.196   9.3850  295.056   9.2344  177.414   2.6449  171.649   2.6899 5.765732 3.772438 
1 1 1  -15    5   22 o  129.691   1.5143  165.783   2.7345  196.977   6.3252  142.028   4.8169  140.264   2.2548  119.118   2.0219 21.14613 3.028545 
1 1 1  -15    5   23 o   21.592   2.3389   5.1632   0.6336   1.7080   1.1950   9.0624   1.3486   13.103   4.1058   30.082   2.2416 -16.97915 4.677816 
1 1 1  -15    5   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    5   25 o  106.371   1.4687  113.374   2.2045  113.848   4.5926  112.936   4.2394  106.576   2.1546  106.166   1.9966 0.4105682 2.937467 
1 1 1  -15    5   26 o   58.323   1.2445   34.129   1.0245   31.940   2.0613   36.293   2.0367   56.457   1.8256   60.190   1.6919 -3.733150 2.489041 
1 1 1  -15    5   27 o   66.551   1.2145   44.243   1.1381   47.094   2.4453   41.761   2.1289   68.545   1.7837   64.558   1.6488 3.986679 2.429058 
1 1 1  -15    5   28 o   58.776   1.4163   33.602   1.1411   23.581   1.9415   47.889   2.7679   48.474   2.0026   69.079   2.0034 -20.60550 2.832695 
1 1 1  -15    5   29 o   47.038   1.3154   22.026   0.8671   19.888   1.5729   24.653   1.9323   44.523   1.7663   49.552   1.9497 -5.029476 2.630867 
1 1 1  -15    5   30 o   57.039   1.3137   32.503   1.0434   31.129   1.8708   34.237   2.3593   55.703   1.6793   58.376   2.0208 -2.673038 2.627488 
1 1 1  -15    5   31 o   59.267   1.3299   35.308   1.1143   34.591   2.2426   36.016   2.2149   58.664   1.9114   59.870   1.8498 -1.206169 2.659869 
1 1 1  -15    5   32 o   90.375   1.4366   82.050   1.8304   72.680   3.4898   92.384   3.8492   84.955   2.0539   95.795   2.0091 -10.84035 2.873147 
1 1 1  -15    5   33 o   52.882   1.3602   28.233   1.0142   29.943   1.9937   26.462   2.0644   54.534   1.8280   51.229   2.0148 3.304737 2.720479 
1 1 1  -15    5   34 o   11.033   2.9783   0.5205   0.7290   1.8125   1.3978  -0.8878   1.5237   13.395   4.4572   8.6702   3.9516 4.725296 5.956641 
1 1 1  -15    5   35 o   83.162   1.5053   69.891   1.7623   80.714   3.7202   60.150   3.3485   89.287   2.0833   77.036   2.1733 12.25060 3.010536 
1 1 1  -15    5   36 o   34.787   1.7672   12.346   0.8688   11.717   1.6927   13.010   1.7848   33.877   2.4983   35.697   2.5000 -1.820274 3.534311 
1 1 1  -15    5   37 o   16.205   3.1772   2.6961   0.7666   4.8353   1.9231   1.2780   1.2749   20.722   4.7407   11.688   4.2314 9.034736 6.354435 
1 1 1  -15    5   38 o   9.4925   2.9352  -0.6533   0.7574   1.1612   1.8217  -1.9446   1.2964   12.372   4.9225   6.6127   3.1984 5.759518 5.870335 
1 1 1  -15    5   39 o   37.325   1.9388   14.504   1.0191   13.157   2.0521   15.833   2.0244   35.523   2.8884   39.126   2.5871 -3.603703 3.877615 
1 1 1  -15    5   40 o   31.364   2.0836   10.487   0.8888   9.3880   2.0183   11.351   1.5882   29.611   3.4080   33.117   2.3979 -3.505789 4.167114 
1 1 1  -15    5   41 o   10.552   3.1976   0.2547   0.8677  -0.5161   1.6620   1.0967   1.8155   9.1986   4.1749   11.906   4.8444 -2.706898 6.395179 
1 1 1  -15    5   42 o   44.950   1.4818   20.791   0.9316   22.297   2.0767   19.566   1.6896   46.309   2.2422   43.591   1.9380 2.717575 2.963681 
1 1 1  -15    5   43 o   17.885   4.1076   4.1383   1.0690   3.6096   1.5636   5.2808   3.3792   17.161   4.5003   18.609   6.8728 -1.448393 8.215158 
1 1 1  -15    6    1 o  133.083   1.5702  176.135   2.9394  196.940   6.3898  158.411   5.4436  140.319   2.2769  125.848   2.1628 14.47077 3.140327 
1 1 1  -15    6    2 o  198.386   2.1210  388.346   5.8767  327.444   10.479  466.120   13.382  180.920   2.8959  215.852   3.0997 -34.93156 4.242004 
1 1 1  -15    6    3 o  104.763   1.3392  108.255   1.9446  123.221   4.5527   97.097   3.3946  110.994   2.0509   98.531   1.7226 12.46331 2.678315 
1 1 1  -15    6    4 o   92.290   1.2311   85.090   1.6031   82.750   3.0628   87.659   3.3638   90.961   1.6836   93.619   1.7965 -2.658333 2.462109 
1 1 1  -15    6    5 o  378.676   3.4920  1432.70   18.658  1356.68   35.491  1516.96   39.340  368.118   4.8206  389.234   5.0535 -21.11673 6.983978 
1 1 1  -15    6    6 o  389.601   3.5091  1519.96   19.332  1554.66   38.781  1485.47   38.547  394.039   4.9209  385.163   5.0040 8.875793 7.018272 
1 1 1  -15    6    7 o  103.945   1.3493  107.773   1.9780  115.482   4.1963  100.900   3.7417  107.451   1.9527  100.439   1.8627 7.012199 2.698606 
1 1 1  -15    6    8 o  146.906   1.9951  193.421   3.2428  277.438   11.944  162.109   4.4513  166.501   3.5868  127.311   1.7482 39.19003 3.990121 
1 1 1  -15    6    9 o  147.627   2.0192  213.578   3.5644  231.745   10.927  204.783   5.2900  152.168   3.5905  143.086   1.8485 9.081635 4.038384 
1 1 1  -15    6   10 o  481.577   4.0982  2325.59   27.896  2277.86   56.390  2372.33   55.207  476.661   5.9151  486.494   5.6740 -9.832794 8.196448 
1 1 1  -15    6   11 o  224.395   2.2567  503.490   7.1117  510.990   15.335  497.003   13.262  225.940   3.3937  222.851   2.9755 3.088303 4.513389 
1 1 1  -15    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    6   13 o  143.832   1.6318  206.622   3.3013  213.215   7.0902  200.878   6.1778  145.971   2.4286  141.694   2.1800 4.276978 3.263516 
1 1 1  -15    6   14 o  196.872   3.0716  388.027   12.094  388.027   12.094  ?   ?   196.872   3.0716  ?   ?       ?      ? 
1 1 1  -15    6   15 o  217.140   3.1139  472.102   13.523  472.102   13.523  ?   ?   217.140   3.1139  ?   ?       ?      ? 
1 1 1  -15    6   16 o   93.191   1.4214   86.735   1.8694   91.423   3.9322   82.486   3.5635   95.586   2.0569   90.797   1.9624 4.789345 2.842806 
1 1 1  -15    6   17 o  115.980   1.8743  137.202   2.7216  143.969   4.3162  125.651   7.3667  119.958   1.7990  112.003   3.2886 7.955177 3.748524 
1 1 1  -15    6   18 o   54.252   2.1711   30.510   1.5579   44.860   3.2502   17.298   2.9921   66.950   2.4273   41.553   3.6003 25.39666 4.342144 
1 1 1  -15    6   19 o   24.764   2.4980   6.8112   0.7190   8.3251   1.1827   4.4636   1.8340   28.843   2.0502   20.685   4.5559 8.158041 4.995972 
1 1 1  -15    6   20 o  128.709   1.7607  164.935   2.9556  161.928   4.7739  169.823   7.7599  127.209   1.8764  130.209   2.9798 -2.999306 3.521357 
1 1 1  -15    6   21 o  121.340   1.5656  147.393   2.6855  141.054   5.3238  153.846   5.4190  118.706   2.2424  123.975   2.1855 -5.268906 3.131296 
1 1 1  -15    6   22 o  215.208   2.1976  462.616   6.6547  436.783   12.399  492.546   14.365  208.768   2.9695  221.649   3.2404 -12.88069 4.395222 
1 1 1  -15    6   23 o  134.052   3.3722   0.0000   0.0000  ?   ?   180.305   9.0409  ?   ?   134.052   3.3722      ?      ? 
1 1 1  -15    6   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    6   25 o   16.988   2.2466   3.1186   0.5116   1.7203   1.0598   4.4237   0.9892   12.973   3.8267   21.003   2.3549 -8.030330 4.493216 
1 1 1  -15    6   26 o  109.894   1.4091  117.557   2.1235  148.669   5.2347   96.322   3.5727  121.748   2.1498   98.039   1.8221 23.70936 2.818102 
1 1 1  -15    6   27 o  102.263   1.3453  104.054   1.9322  120.862   4.2424   89.997   3.5482  109.784   1.9322   94.742   1.8725 15.04109 2.690667 
1 1 1  -15    6   28 o   78.117   1.2045   61.207   1.3282   55.932   2.6112   66.669   2.7034   74.685   1.7481   81.550   1.6575 -6.865051 2.409001 
1 1 1  -15    6   29 o   34.917   1.6271   12.370   0.7917   9.8458   1.5698   14.939   1.5974   31.272   2.5099   38.562   2.0713 -7.290148 3.254176 
1 1 1  -15    6   30 o   14.318   3.0566   2.1099   0.6672   2.0122   1.4776   2.1903   1.2165   14.183   4.5805   14.454   4.0484 -0.2706089 6.113122 
1 1 1  -15    6   31 o   65.962   1.2476   43.828   1.1471   42.372   2.5129   45.051   2.1105   64.921   1.9353   67.002   1.5749 -2.080612 2.495176 
1 1 1  -15    6   32 o   85.175   1.3806   72.899   1.6604   77.350   3.4714   68.819   3.1826   87.655   1.9801   82.695   1.9243 4.959595 2.761116 
1 1 1  -15    6   33 o   40.572   1.4638   16.617   0.8349   16.472   1.7756   16.745   1.5759   40.382   2.1985   40.762   1.9331 -0.3801651 2.927531 
1 1 1  -15    6   34 o   97.933   1.4751   96.972   2.0427   96.639   4.0458   97.312   4.1257   97.772   2.0690   98.094   2.1029 -0.3221817 2.950110 
1 1 1  -15    6   35 o   40.836   1.3864   16.878   0.7989   17.348   1.5575   16.383   1.6404   41.438   1.8793   40.234   2.0387 1.204674 2.772704 
1 1 1  -15    6   36 o   41.127   1.4682   16.958   0.8431   13.434   1.5206   21.344   1.8924   36.383   2.0897   45.870   2.0627 -9.486202 2.936315 
1 1 1  -15    6   37 o   39.357   1.5525   15.793   0.8640   15.348   1.7172   16.245   1.7388   38.792   2.2134   39.922   2.1777 -1.130005 3.105036 
1 1 1  -15    6   38 o   17.784   2.9483   3.5872   0.7316   4.1810   1.3609   2.8969   1.5821   19.587   3.6093   15.982   4.6630 3.605140 5.896688 
1 1 1  -15    6   39 o   8.2625   2.7449  -2.3108   0.8908  -0.3011   1.6620  -4.6326   1.9200   9.6319   4.2805   6.8931   3.4372 2.738766 5.489747 
1 1 1  -15    6   40 o   28.913   2.0526   8.7741   0.8366   9.2160   1.7756   8.3804   1.5821   29.549   3.0045   28.277   2.7975 1.272308 4.105242 
1 1 1  -15    6   41 o   27.271   2.4901   8.1681   0.9285   8.9334   1.6896   7.2346   2.0613   29.050   2.9081   25.493   4.0430 3.557381 4.980226 
1 1 1  -15    6   42 f   35.913   2.2203   14.239   1.0712   16.678   1.9599   11.299   2.3624   39.897   2.4562   31.929   3.6995 7.968382 4.440627 
1 1 1  -15    7    1 o  218.751   2.1806  476.064   6.7103  530.276   14.580  429.837   12.432  230.222   3.1664  207.280   2.9989 22.94142 4.361190 
1 1 1  -15    7    2 o  106.112   1.3164  112.180   1.9683  100.304   3.7048  125.642   4.1994  100.144   1.8498  112.080   1.8734 -11.93697 2.632720 
1 1 1  -15    7    3 o  392.700   3.4541  1543.55   19.178  1512.38   37.712  1575.81   39.024  388.670   4.8514  396.730   4.9182 -8.059387 6.908278 
1 1 1  -15    7    4 o   78.004   1.2143   60.769   1.3375   65.907   2.7802   56.006   2.5774   81.177   1.7124   74.831   1.7221 6.345612 2.428605 
1 1 1  -15    7    5 o  218.258   2.3136  476.610   7.1324  477.459   14.696  475.809   13.858  218.443   3.3639  218.072   3.1773 0.3706818 4.627235 
1 1 1  -15    7    6 o  196.326   2.0744  381.914   5.6748  349.523   10.095  423.503   12.961  186.917   2.7003  205.735   3.1499 -18.81770 4.148874 
1 1 1  -15    7    7 o   93.728   1.3556   82.001   1.6824   58.976   2.6388  122.502   4.6418   76.789   1.7182  110.666   2.0972 -33.87706 2.711196 
1 1 1  -15    7    8 o  355.892   3.7208  1279.90   16.839  1226.63   45.125  1311.62   26.865  349.777   6.4505  362.007   3.7105 -12.22903 7.441536 
1 1 1  -15    7    9 o  392.223   4.0072  1522.54   19.954  1614.54   55.400  1470.75   31.187  401.159   6.9050  383.286   4.0684 17.87323 8.014437 
1 1 1  -15    7   10 o  114.111   1.3438  130.162   2.1551  131.595   4.6234  128.910   4.0366  114.697   2.0155  113.525   1.7779 1.172150 2.687540 
1 1 1  -15    7   11 o  239.229   3.7175  573.029   17.787  573.029   17.787  ?   ?   239.229   3.7175  ?   ?       ?      ? 
1 1 1  -15    7   12 o  150.158   1.8161  225.382   3.8356  229.730   8.2114  221.571   7.1977  151.510   2.7099  148.807   2.4185 2.703110 3.632140 
1 1 1  -15    7   13 o  335.722   3.1361  1127.20   14.794  1166.24   31.983  1093.59   27.528  341.075   4.6885  330.368   4.1663 10.70691 6.272148 
1 1 1  -15    7   14 o   67.323   1.2799   45.020   1.1820   47.601   2.8047   43.140   2.0429   68.976   2.0331   65.671   1.5554 3.304306 2.559854 
1 1 1  -15    7   15 o   52.395   1.2095   26.948   0.8806   33.141   2.0582   22.318   1.5391   57.556   1.7880   47.234   1.6292 10.32202 2.418976 
1 1 1  -15    7   16 o  184.039   1.9703  338.648   5.1213  364.711   10.626  314.401   9.8857  190.866   2.7836  177.212   2.7892 13.65320 3.940613 
1 1 1  -15    7   17 o  139.566   3.5999   0.0000   0.0000  ?   ?   195.164   10.049  ?   ?   139.566   3.5999      ?      ? 
1 1 1  -15    7   18 o  250.869   3.6063  616.554   12.500  773.557   29.967  504.198   21.446  277.557   5.3984  224.181   4.7831 53.37605 7.212565 
1 1 1  -15    7   19 o  156.215   1.9831  248.246   4.0319  261.719   6.6601  227.577   10.217  161.719   2.0592  150.710   3.3898 11.00920 3.966192 
1 1 1  -15    7   20 o  223.040   2.7942  492.194   8.2461  467.616   13.428  531.308   21.369  216.047   3.1076  230.033   4.6447 -13.98547 5.588434 
1 1 1  -15    7   21 f  146.426   1.6532  214.517   3.4213  221.976   7.0318  207.449   6.6632  148.902   2.3612  143.951   2.3144 4.951691 3.306320 
1 1 1  -15    7   22 o  128.115   1.5981  164.189   2.8900  168.739   6.0395  160.014   5.5419  129.810   2.3263  126.420   2.1919 3.390648 3.196236 
1 1 1  -15    7   23 o  135.023   1.5971  182.553   3.0483  180.133   5.9689  185.079   6.2300  134.111   2.2253  135.934   2.2916 -1.822464 3.194279 
1 1 1  -15    7   24 o  130.360   1.5680  169.572   2.8794  186.627   6.1839  154.712   5.3883  136.462   2.2658  124.258   2.1682 12.20333 3.136064 
1 1 1  -15    7   25 o   20.483   2.2439   4.3522   0.6153   2.9983   1.1919   5.7969   1.2718   16.933   3.6247   24.033   2.6460 -7.099936 4.487709 
1 1 1  -15    7   26 o   78.285   1.2192   61.502   1.3437   59.581   2.8109   63.262   2.5743   77.103   1.8228   79.467   1.6198 -2.364258 2.438493 
1 1 1  -15    7   27 o   42.090   1.3197   17.726   0.7840   16.340   1.4991   19.246   1.6435   40.369   1.8568   43.811   1.8757 -3.441856 2.639299 
1 1 1  -15    7   28 o   52.084   1.4077   27.052   1.0194   20.042   1.8647   35.506   2.2487   44.679   2.0868   59.489   1.8900 -14.81081 2.815461 
1 1 1  -15    7   29 o   84.801   1.3067   72.129   1.5615   71.104   2.9645   73.270   3.2993   84.180   1.7608   85.422   1.9312 -1.242859 2.613407 
1 1 1  -15    7   30 o   99.810   1.5236  100.189   2.1474   92.181   4.2179  108.494   4.3745   95.734   2.2029  103.886   2.1054 -8.151558 3.047238 
1 1 1  -15    7   31 o   20.288   2.4087   4.2378   0.6773   4.5097   1.4039   3.9844   1.3087   21.068   3.3318   19.507   3.4794 1.560766 4.817429 
1 1 1  -15    7   32 o   73.632   1.3763   54.569   1.4325   55.204   2.9245   53.960   2.8078   74.045   1.9748   73.220   1.9174 0.8247986 2.752516 
1 1 1  -15    7   33 o   90.529   1.4313   82.707   1.8317   85.113   3.6495   80.284   3.6772   91.866   1.9863   89.193   2.0614 2.673241 2.862657 
1 1 1  -15    7   34 o   23.650   2.0913   5.7062   0.6949   4.7585   1.3117   6.7738   1.4776   21.552   3.0432   25.748   2.8694 -4.195938 4.182637 
1 1 1  -15    7   35 o   89.739   1.4598   81.662   1.8372   83.168   3.4437   79.940   3.9383   90.714   1.8981   88.764   2.2184 1.949532 2.919615 
1 1 1  -15    7   36 o   47.032   1.5200   22.693   0.9822   24.266   1.7725   20.739   2.2026   48.985   1.8093   45.079   2.4431 3.905731 3.040073 
1 1 1  -15    7   37 o   71.182   1.5022   51.722   1.5061   54.169   2.9215   49.118   3.1089   72.997   2.0011   69.367   2.2409 3.629669 3.004321 
1 1 1  -15    7   38 o   14.651   3.3147   2.3770   0.7807   2.6358   1.5053   2.0982   1.6220   15.300   4.5715   14.003   4.8012 1.296979 6.629476 
1 1 1  -15    7   39 o   28.609   2.1865   8.6229   0.8808   9.6154   1.7787   7.6493   1.7449   30.313   2.9339   26.905   3.2428 3.408092 4.373013 
1 1 1  -15    7   40 o   22.339   3.2144   5.7362   0.9990   7.3267   2.0828   4.2701   1.9200   25.789   4.0382   18.889   5.0023 6.900103 6.428792 
1 1 1  -15    7   41 o   31.387   2.1622   10.605   0.9371   9.0962   1.9999   11.935   1.7633   29.005   3.4474   33.769   2.6108 -4.763941 4.324480 
1 1 1  -15    7   42 o   24.279   2.3636   6.4091   0.8104   6.7400   1.6896   6.1041   1.5575   24.846   3.4001   23.712   3.2842 1.134237 4.727251 
1 1 1  -15    8    1 f  158.459   1.6792  249.482   3.7391  280.676   8.1930  223.294   6.8782  167.508   2.4456  149.410   2.3018 18.09811 3.358422 
1 1 1  -15    8    2 o  262.067   2.4389  687.288   9.0328  725.228   18.278  650.222   17.858  269.220   3.3947  254.914   3.5027 14.30669 4.877758 
1 1 1  -15    8    3 f  183.358   1.7989  336.153   4.6565  340.973   9.6829  331.687   8.9702  184.621   2.6224  182.094   2.4631 2.527649 3.597725 
1 1 1  -15    8    4 o  629.357   5.2086  3965.58   46.262  3788.14   88.228  4161.17   97.259  614.629   7.1773  644.086   7.5502 -29.45721 10.41726 
1 1 1  -15    8    5 o  201.964   2.1204  405.061   6.0049  367.801   10.930  450.490   13.326  191.738   2.8503  212.189   3.1402 -20.45120 4.240870 
1 1 1  -15    8    6 o  248.865   2.4248  618.513   8.5085  647.712   18.033  592.429   16.110  254.409   3.5440  243.321   3.3103 11.08795 4.849589 
1 1 1  -15    8    7 o  279.982   3.2438  786.346   12.293  776.457   29.510  793.408   21.071  278.410   5.2997  281.554   3.7419 -3.144196 6.487541 
1 1 1  -15    8    8 o  234.447   2.8277  553.160   8.1460  540.576   23.206  559.967   12.552  232.312   4.9946  236.581   2.6528 -4.269501 5.655358 
1 1 1  -15    8    9 o  226.898   2.9356  516.532   9.0628  508.827   21.470  522.160   15.683  225.385   4.7630  228.410   3.4330 -3.024475 5.871244 
1 1 1  -15    8   10 o  147.352   1.7330  217.742   3.5898  208.616   7.5418  226.031   6.8506  144.394   2.6115  150.311   2.2788 -5.916428 3.465968 
1 1 1  -15    8   11 o  247.759   2.5232  610.119   8.7230  662.274   19.719  568.747   15.643  257.161   3.8340  238.358   3.2813 18.80304 5.046460 
1 1 1  -15    8   12 o  277.317   2.7537  765.507   10.636  817.978   24.121  724.122   19.025  285.724   4.2211  268.911   3.5374 16.81335 5.507337 
1 1 1  -15    8   13 o   73.331   1.3315   53.707   1.3187   54.310   3.2072   53.287   2.2395   73.675   2.1766   72.988   1.5342 0.6869965 2.662906 
1 1 1  -15    8   14 o  369.662   3.3816  1369.39   17.653  1405.73   36.689  1335.68   34.025  374.359   4.9002  364.965   4.6615 9.394714 6.763245 
1 1 1  -15    8   15 o  165.482   1.8975  272.279   4.3716  292.030   9.9410  256.776   7.8029  170.789   2.9103  160.176   2.4357 10.61223 3.795081 
1 1 1  -15    8   16 o  197.210   2.0494  389.405   5.7033  389.394   11.858  389.416   10.989  197.197   3.0066  197.222   2.7858 -0.2427673E-01 4.098849 
1 1 1  -15    8   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    8   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    8   19 o   18.871   2.4094   4.7144   0.6160   7.5018   0.9615  -0.2550   1.7142   27.382   1.7558   10.360   4.4875 17.02174 4.818745 
1 1 1  -15    8   20 o  157.032   2.0632  252.268   4.1789  269.623   6.8721  225.340   10.663  164.133   2.0934  149.932   3.5559 14.20142 4.126388 
1 1 1  -15    8   21 o   68.085   1.6213   46.658   1.5483   53.582   3.0996   39.749   3.0935   73.164   2.1183   63.005   2.4550 10.15867 3.242518 
1 1 1  -15    8   22 o   28.539   1.6388   8.0972   0.6455   5.6279   1.1674   11.151   1.4438   23.704   2.4623   33.373   2.1632 -9.668795 3.277581 
1 1 1  -15    8   23 o  142.768   1.7493  204.096   3.5289  217.316   7.2468  191.548   6.8782  147.272   2.4604  138.263   2.4874 9.009689 3.498620 
1 1 1  -15    8   24 o  119.304   1.4260  142.513   2.4047  136.885   4.6940  148.424   4.9306  116.892   2.0078  121.717   2.0254 -4.824959 2.851980 
1 1 1  -15    8   25 o   73.538   1.2042   54.063   1.2502   58.101   2.6143   50.362   2.3962   76.164   1.7162   70.912   1.6895 5.251503 2.408304 
1 1 1  -15    8   26 o   42.081   1.2067   17.743   0.7156   17.719   1.3640   17.768   1.5053   42.056   1.6216   42.106   1.7875 -0.5001068E-01 2.413458 
1 1 1  -15    8   27 o  135.331   1.6382  183.651   3.1309  196.823   6.5188  171.479   6.0242  139.990   2.3283  130.672   2.3051 9.317810 3.276332 
1 1 1  -15    8   28 f   17.444   2.1625   3.1196   0.5150   4.0673   1.1090   2.2979   0.9615   20.096   2.7593   14.792   3.3305 5.303807 4.325019 
1 1 1  -15    8   29 o   14.484   2.7849   2.0530   0.6040   3.5451   1.4438   0.9800   1.0383   18.309   4.0508   10.659   3.8227 7.649275 5.569762 
1 1 1  -15    8   30 o   23.962   1.8566   5.7614   0.6182   6.0611   1.4070   5.5265   1.1028   24.495   2.8720   23.429   2.3536 1.066204 3.713214 
1 1 1  -15    8   31 o   24.355   1.9536   5.9838   0.6696   5.7477   1.2534   6.2546   1.4377   23.854   2.6272   24.857   2.8919 -1.003199 3.907111 
1 1 1  -15    8   32 o   32.777   1.5053   10.846   0.6947   12.322   1.4223   9.4372   1.3578   34.971   2.0336   30.583   2.2199 4.387882 3.010529 
1 1 1  -15    8   33 o   36.984   1.7429   14.024   0.8936   12.162   1.9046   15.670   1.6835   34.583   2.7537   39.386   2.1371 -4.802593 3.485721 
1 1 1  -15    8   34 o   47.048   1.5262   22.420   1.0153   22.066   2.0429   22.770   2.0183   46.671   2.1886   47.426   2.1279 -0.7548599 3.052499 
1 1 1  -15    8   35 o   32.682   1.8832   10.834   0.8631   8.9119   1.5913   13.111   1.8862   29.530   2.6944   35.835   2.6318 -6.305679 3.766441 
1 1 1  -15    8   36 o   15.401   2.8928   2.5176   0.6745   3.9752   1.4776   1.2933   1.2411   19.090   3.9988   11.712   4.1814 7.377667 5.785688 
1 1 1  -15    8   37 o   29.165   2.1196   8.8355   0.8708   8.6784   1.8217   8.9794   1.6681   28.859   3.1562   29.472   2.8300 -0.6130753 4.239172 
1 1 1  -15    8   38 o   18.294   3.4139   3.8528   0.8960   3.9967   1.8248   3.7140   1.7603   18.619   4.8519   17.969   4.8038 0.6496010 6.827724 
1 1 1  -15    8   39 o   34.362   1.5704   12.134   0.7574   10.039   1.4531   14.414   1.5821   31.219   2.3272   37.505   2.1091 -6.286243 3.140746 
1 1 1  -15    8   40 o   39.163   1.6810   15.925   0.9267   16.715   1.7940   15.080   1.9169   40.253   2.2285   38.074   2.5174 2.179134 3.362056 
1 1 1  -15    8   41 o   48.983   1.6462   24.867   1.1352   25.166   2.4084   24.601   2.1473   49.168   2.4492   48.798   2.2002 0.3695107 3.292347 
1 1 1  -15    8   42 o   15.320   3.6675   2.7313   0.9772   4.3499   2.1688   1.4039   1.7787   18.381   5.4864   12.260   4.8684 6.120531 7.334960 
1 1 1  -15    9    1 o  491.059   4.1013  2415.83   28.481  2453.85   57.225  2378.17   56.700  494.908   5.7814  487.210   5.8188 7.697845 8.202644 
1 1 1  -15    9    2 o  129.595   1.6014  168.037   2.9304  166.687   6.0395  169.310   5.6924  129.088   2.3393  130.102   2.1877 -1.014328 3.202862 
1 1 1  -15    9    3 o   85.989   1.3152   73.961   1.5985   73.642   3.2532   74.269   3.1427   85.806   1.8957   86.171   1.8235 -0.3649826 2.630356 
1 1 1  -15    9    4 o  232.224   2.2697  538.587   7.4409  497.581   14.263  583.311   15.557  223.000   3.1980  241.447   3.2215 -18.44676 4.539356 
1 1 1  -15    9    5 o  195.997   2.0108  384.456   5.5702  401.771   11.185  367.279   11.096  200.396   2.7908  191.598   2.8957 8.798431 4.021585 
1 1 1  -15    9    6 o  204.963   2.1151  419.168   6.1123  447.412   12.998  394.094   11.538  211.460   3.0733  198.467   2.9069 12.99326 4.230276 
1 1 1  -15    9    7 o  224.686   2.6235  506.908   7.5359  499.015   20.198  511.604   12.021  223.238   4.5240  226.135   2.6579 -2.896881 5.246950 
1 1 1  -15    9    8 o  280.635   3.1081  794.333   10.972  768.070   30.023  809.459   17.292  276.853   5.4221  284.417   3.0400 -7.563812 6.216164 
1 1 1  -15    9    9 o  175.625   2.2327  309.843   4.9392  304.484   13.560  312.914   7.7691  174.390   3.8878  176.860   2.1964 -2.469543 4.465303 
1 1 1  -15    9   10 o  202.180   2.0475  409.399   5.7972  405.150   12.568  413.036   10.761  201.193   3.1232  203.168   2.6484 -1.974091 4.094933 
1 1 1  -15    9   11 o  202.930   3.4159  412.308   13.864  412.308   13.864  ?   ?   202.930   3.4159  ?   ?       ?      ? 
1 1 1  -15    9   12 o  395.672   4.9449   0.0000   0.0000  ?   ?   1569.89   39.131  ?   ?   395.672   4.9449      ?      ? 
1 1 1  -15    9   13 o  207.194   2.1143  421.767   6.0004  485.800   14.613  377.158   10.181  220.262   3.3173  194.125   2.6222 26.13718 4.228505 
1 1 1  -15    9   14 o   58.514   1.1850   34.075   0.9753   37.395   2.1197   31.245   1.8063   61.140   1.7335   55.888   1.6160 5.251835 2.369913 
1 1 1  -15    9   15 o  156.385   1.6598  237.255   3.5597  305.218   8.7859  190.965   5.9843  174.626   2.5156  138.144   2.1660 36.48247 3.319603 
1 1 1  -15    9   16 o  236.808   2.3400  561.747   7.8357  567.195   15.603  556.250   15.741  237.965   3.2784  235.651   3.3399 2.314529 4.679999 
1 1 1  -15    9   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    9   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    9   19 o  177.864   2.3423  321.633   5.6971  352.337   10.282  283.481   12.776  187.578   2.7407  168.149   3.7991 19.42975 4.684554 
1 1 1  -15    9   20 o   65.450   1.3362   42.444   1.2064   39.699   2.0982   46.157   2.8385   62.990   1.6655   67.910   2.0899 -4.919376 2.672373 
1 1 1  -15    9   21 o  119.115   1.6587  145.887   2.6871  175.850   5.0534  111.861   5.7385  132.554   1.9062  105.676   2.7151 26.87819 3.317461 
1 1 1  -15    9   22 o   68.461   1.2424   46.824   1.1984   48.581   2.5498   45.266   2.2610   69.668   1.8299   67.254   1.6809 2.413857 2.484809 
1 1 1  -15    9   23 o   84.578   1.7167   72.037   2.0256   75.795   3.7724   67.679   4.3745   86.990   2.1683   82.166   2.6620 4.823250 3.433336 
1 1 1  -15    9   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    9   25 o   40.343   1.2305   15.762   0.6789   20.490   1.6927   12.595   1.1336   45.222   1.8715   35.464   1.5982 9.757370 2.461059 
1 1 1  -15    9   26 o   37.441   1.5045   14.070   0.7945   14.217   1.5299   13.910   1.6527   37.650   2.0317   37.231   2.2196 0.4195404 3.009006 
1 1 1  -15    9   27 o   17.471   2.9072   3.2239   0.7185   4.2609   1.4684   2.2303   1.4070   20.204   3.7741   14.737   4.4230 5.467158 5.814329 
1 1 1  -15    9   28 o   54.794   1.3102   30.034   1.0123   33.436   2.1412   26.984   1.9200   57.727   1.8546   51.860   1.8511 5.866886 2.620326 
1 1 1  -15    9   29 o   10.008   2.6752   0.4442   0.5718   1.4807   1.1735  -0.5407   1.1151   12.336   4.0840   7.6807   3.4567 4.655568 5.350459 
1 1 1  -15    9   30 o   92.215   1.9238   85.441   3.5482   85.441   3.5482  ?   ?    92.215   1.9238  ?   ?       ?      ? 
1 1 1  -15    9   31 o   48.991   1.4669   24.682   0.9852   29.900   1.8924   19.016   2.0552   54.557   1.7343   43.425   2.3664 11.13292 2.933836 
1 1 1  -15    9   32 o   40.139   1.6517   16.164   0.9313   19.025   2.0306   13.741   1.7203   43.397   2.3396   36.882   2.3322 6.514263 3.303425 
1 1 1  -15    9   33 o   34.082   1.8942   11.969   0.8854   13.160   1.6128   10.519   1.9630   36.072   2.2355   32.091   3.0585 3.980766 3.788383 
1 1 1  -15    9   34 o   59.780   1.3448   35.840   1.1271   39.656   2.5006   32.708   2.0521   62.627   1.9964   56.934   1.8022 5.693096 2.689541 
1 1 1  -15    9   35 o   65.124   1.4892   42.887   1.3682   47.336   2.8815   38.864   2.6051   68.331   2.1085   61.916   2.1037 6.414486 2.978476 
1 1 1  -15    9   36 o   18.459   3.1002   3.7187   0.8738   5.7846   1.7756   1.7172   1.7203   23.457   3.7848   13.462   4.9112 9.994964 6.200412 
1 1 1  -15    9   37 o   79.920   1.4765   63.748   1.6196   74.957   3.9352   55.907   2.7525   85.613   2.2983   74.226   1.8541 11.38727 2.952940 
1 1 1  -15    9   38 o   15.710   3.5487   2.5068   1.0190   4.4882   1.9784   0.4024   2.1012   19.675   5.0123   11.745   5.0248 7.930686 7.097360 
1 1 1  -15    9   39 o   26.221   2.9002   7.7495   1.0094   9.1300   1.9046   6.1931   2.1473   29.348   3.2449   23.094   4.8078 6.253706 5.800414 
1 1 1  -15    9   40 f   10.711   3.1955   0.5276   0.8279   0.4762   1.5882   0.5837   1.7295   10.463   4.4180   10.959   4.6180 -0.4955568 6.391003 
1 1 1  -15    9   41 o   17.994   3.5049   3.8397   0.8816   3.4314   1.4500   4.4728   2.2487   17.162   4.2430   18.827   5.5798 -1.665495 7.009766 
1 1 1  -15    9   42 o   15.293   3.2416   2.8211   0.7705   3.2256   1.3240   2.2579   1.8432   16.615   4.0218   13.971   5.0849 2.643886 6.483143 
1 1 1  -15   10    1 o   96.587   1.3241   93.333   1.8078   89.518   3.6004   97.180   3.6311   94.604   1.9029   98.570   1.8419 -3.965981 2.648297 
1 1 1  -15   10    2 o  198.229   2.0416  393.142   5.7231  389.348   11.431  396.945   11.462  197.271   2.8973  199.187   2.8771 -1.915985 4.083122 
1 1 1  -15   10    3 o   17.311   2.4140   3.0491   0.5545   3.5174   1.3332   2.7156   0.9492   18.412   3.7506   16.211   3.0401 2.201769 4.827965 
1 1 1  -15   10    4 o  167.428   1.8509  280.684   4.3738  287.929   8.5217  273.045   8.9856  169.652   2.5115  165.204   2.7195 4.448502 3.701847 
1 1 1  -15   10    5 o  154.211   1.7191  237.310   3.7279  228.655   6.9489  247.327   8.0425  151.189   2.2981  157.234   2.5575 -6.045624 3.438300 
1 1 1  -15   10    6 o  130.812   1.6017  170.026   2.9426  153.714   5.3975  189.579   6.4696  123.962   2.1771  137.663   2.3498 -13.70081 3.203321 
1 1 1  -15   10    7 o  310.619   3.4326  979.750   13.657  914.070   35.823  1020.22   22.072  301.964   5.9316  319.275   3.4566 -17.31143 6.865288 
1 1 1  -15   10    8 o  252.661   3.0623  642.264   9.4081  629.861   27.255  648.803   14.368  250.685   5.4361  254.638   2.8212 -3.953125 6.124539 
1 1 1  -15   10    9 o  193.158   2.2618  381.509   5.7314  336.451   14.110  412.333   9.6522  183.307   3.8486  203.010   2.3773 -19.70224 4.523662 
1 1 1  -15   10   10 o  381.692   3.4922  1457.26   18.655  1498.40   41.054  1422.99   34.191  386.546   5.3104  376.837   4.5366 9.708588 6.984345 
1 1 1  -15   10   11 o  176.057   2.0008  310.511   4.9720  301.603   10.199  318.984   9.7014  173.585   2.9378  178.529   2.7170 -4.944000 4.001591 
1 1 1  -15   10   12 o   27.462   1.5097   7.1239   0.5569   10.724   1.4684   4.9244   0.8970   32.738   2.2426   22.186   2.0216 10.55272 3.019339 
1 1 1  -15   10   13 o  177.946   1.9185  314.074   4.7587  346.506   10.841  288.700   8.4818  186.048   2.9135  169.845   2.4969 16.20222 3.837085 
1 1 1  -15   10   14 o  307.356   2.8046  939.852   12.076  1035.63   26.892  861.791   21.919  321.428   4.1832  293.284   3.7368 28.14450 5.609194 
1 1 1  -15   10   15 o  123.995   1.4397  149.977   2.4646  189.932   5.9290  121.553   4.2179  137.769   2.1518  110.221   1.9134 27.54774 2.879420 
1 1 1  -15   10   16 o   99.104   2.4969   0.0000   0.0000  ?   ?    98.307   4.9490  ?   ?    99.104   2.4969      ?      ? 
1 1 1  -15   10   17 o  275.239   3.2191  767.256   12.335  854.378   23.461  670.666   26.011  291.966   4.0177  258.512   5.0308 33.45389 6.438291 
1 1 1  -15   10   18 o   44.368   1.3628   19.497   0.8359   18.131   1.4592   21.329   1.9569   42.570   1.7139   46.166   2.1194 -3.596001 2.725637 
1 1 1  -15   10   19 f   71.422   1.5583   50.885   1.5634   60.595   3.3393   42.335   2.9399   77.810   2.1458   65.035   2.2603 12.77496 3.116602 
1 1 1  -15   10   20 o  166.119   2.2686  278.972   5.2565  309.931   10.049  245.013   11.022  175.904   2.8562  156.333   3.5253 19.57057 4.537137 
1 1 1  -15   10   21 o  186.404   2.4102  348.293   6.2875  428.731   13.326  276.440   11.904  206.800   3.2220  166.008   3.5854 40.79182 4.820401 
1 1 1  -15   10   22 o  144.460   1.8621  213.025   3.4794  226.077   5.7231  192.783   8.8750  150.280   1.9042  138.641   3.2007 11.63889 3.724295 
1 1 1  -15   10   23 o  197.213   4.1077   0.0000   0.0000  ?   ?   391.422   16.202  ?   ?   197.213   4.1077      ?      ? 
1 1 1  -15   10   24 o  116.666   2.0828   0.0000   0.0000  ?   ?   136.400   4.8599  ?   ?   116.666   2.0828      ?      ? 
1 1 1  -15   10   25 o   61.162   1.2335   37.373   1.0642   40.216   2.2548   34.833   2.0152   63.356   1.7795   58.968   1.7087 4.387360 2.467082 
1 1 1  -15   10   26 o   90.884   1.5026   82.578   1.9192   69.184   3.6096   97.785   4.0980   83.035   2.1735   98.732   2.0753 -15.69705 3.005199 
1 1 1  -15   10   27 o  120.483   1.6569  145.881   2.8223  148.777   5.6125  142.952   5.6771  121.695   2.3060  119.271   2.3799 2.423691 3.313835 
1 1 1  -15   10   28 o   36.935   1.6240   14.003   0.8230   16.779   1.5729   10.955   1.7265   40.886   1.9235   32.984   2.6171 7.902081 3.247919 
1 1 1  -15   10   29 o   21.833   2.6108   4.9333   0.7759   5.1026   1.4346   4.7339   1.6896   22.458   3.1940   21.208   4.1307 1.250078 5.221517 
1 1 1  -15   10   30 o   55.717   1.3549   31.099   1.0633   27.126   2.0122   35.552   2.2548   51.952   1.9366   59.483   1.8954 -7.530674 2.709751 
1 1 1  -15   10   31 o   30.528   1.8752   9.4398   0.8036   9.1453   1.7080   9.7014   1.5176   30.053   2.8417   31.003   2.4474 -0.9497452 3.750329 
1 1 1  -15   10   32 o   92.217   1.4961   85.754   1.9492   85.193   3.7939   86.348   4.0090   91.926   2.0636   92.509   2.1668 -0.5827484 2.992211 
1 1 1  -15   10   33 o   57.496   1.4065   33.363   1.1435   32.591   2.2733   34.145   2.3009   56.824   2.0003   58.169   1.9778 -1.345348 2.812973 
1 1 1  -15   10   34 o   44.420   1.5820   19.982   0.9844   19.667   1.8155   20.355   2.1504   44.086   2.0591   44.755   2.4024 -0.6695862 3.164093 
1 1 1  -15   10   35 o   46.537   1.5143   21.930   0.9817   28.118   2.1166   16.576   1.8309   52.689   2.0086   40.385   2.2668 12.30384 3.028692 
1 1 1  -15   10   36 o   49.766   1.4053   24.966   0.9803   30.456   2.1350   20.306   1.8125   54.806   1.9478   44.726   2.0262 10.08003 2.810623 
1 1 1  -15   10   37 o   49.183   1.6825   24.876   1.1581   26.020   2.1780   23.578   2.4730   50.500   2.1565   47.865   2.5832 2.634808 3.365041 
1 1 1  -15   10   38 o   29.357   2.2001   9.0479   0.9014   11.078   1.8647   7.1485   1.7449   32.660   2.8547   26.055   3.3485 6.604746 4.400199 
1 1 1  -15   10   39 o   59.735   1.5272   36.732   1.2724   37.549   2.3439   35.761   2.7832   60.620   1.9333   58.849   2.3647 1.771374 3.054433 
1 1 1  -15   10   40 o   16.275   3.4536   3.0484   0.8990   4.8077   1.9937   1.6036   1.6374   19.924   5.0056   12.626   4.7597 7.298443 6.907270 
1 1 1  -15   10   41 o   49.636   1.7703   25.773   1.2413   25.439   2.5375   26.094   2.4299   49.257   2.5757   50.015   2.4292 -0.7574425 3.540565 
1 1 1  -15   10   42 o   23.177   2.4680   5.9104   0.8061   5.2715   1.5821   6.5741   1.6435   21.816   3.6260   24.538   3.3489 -2.722462 4.935923 
1 1 1  -15   11    1 o  126.456   1.4216  159.997   2.5411  156.604   5.1241  163.335   5.0411  125.125   2.0476  127.787   1.9725 -2.661812 2.843112 
1 1 1  -15   11    2 o  140.627   1.6341  197.723   3.2361  195.904   6.1286  199.757   6.8567  139.945   2.1897  141.309   2.4261 -1.364426 3.268138 
1 1 1  -15   11    3 o   49.055   1.1329   23.981   0.7828   22.386   1.4653   25.811   1.6804   47.310   1.5487   50.800   1.6539 -3.490173 2.265790 
1 1 1  -15   11    4 o   89.813   1.3367   79.634   1.6727   61.520   3.0013  102.439   3.7786   78.425   1.9135  101.201   1.8669 -22.77538 2.673327 
1 1 1  -15   11    5 o  232.477   2.2788  539.333   7.4008  524.633   13.461  557.285   16.438  228.982   2.9394  235.973   3.4831 -6.990494 4.557641 
1 1 1  -15   11    6 o  182.427   2.0303  332.989   5.2370  333.170   10.601  332.811   10.350  182.475   2.9049  182.379   2.8374 0.9594727E-01 4.060694 
1 1 1  -15   11    7 o  245.738   3.0403  584.127   8.3415  658.741   28.391  553.086   11.812  256.356   5.5375  235.120   2.5119 21.23595 6.080562 
1 1 1  -15   11    8 o   47.950   2.2410   28.976   1.0328   11.287   2.8815   38.858   1.6097   33.569   4.2920   62.331   1.2913 -28.76262 4.482010 
1 1 1  -15   11    9 o  119.544   1.6737  142.875   2.6062  143.462   6.8045  142.510   4.2240  119.729   2.8416  119.359   1.7694 0.3693619 3.347499 
1 1 1  -15   11   10 o  120.784   1.7537   0.0000   0.0000  ?   ?   145.935   4.2363  ?   ?   120.784   1.7537      ?      ? 
1 1 1  -15   11   11 o  146.223   1.7314  214.335   3.5715  200.402   7.2253  227.954   7.0625  141.511   2.5529  150.935   2.3396 -9.423752 3.462823 
1 1 1  -15   11   12 o  208.501   2.0420  435.217   6.0195  421.610   11.990  448.936   12.088  205.225   2.9212  211.777   2.8540 -6.551117 4.083963 
1 1 1  -15   11   13 o   65.821   1.2986   39.661   1.0661   57.520   3.3085   31.172   1.5729   75.818   2.1819   55.824   1.4088 19.99409 2.597162 
1 1 1  -15   11   14 o   38.238   1.4328   13.744   0.7293   22.419   1.9354   8.4971   1.1704   47.335   2.0443   29.142   2.0082 18.19363 2.865660 
1 1 1  -15   11   15 o   34.496   1.2891   11.300   0.5999   16.976   1.5544   7.7322   0.9769   41.191   1.8869   27.800   1.7570 13.39032 2.578228 
1 1 1  -15   11   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   11   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   11   18 o   96.673   1.6526   94.253   2.2333  110.954   4.4759   77.620   4.4575  105.293   2.1254   88.053   2.5311 17.24032 3.305164 
1 1 1  -15   11   19 o  120.609   1.9423  147.301   3.2614  172.748   6.4051  120.901   6.6447  131.359   2.4380  109.859   3.0242 21.49957 3.884544 
1 1 1  -15   11   20 o  112.379   1.5964  127.664   2.3627  132.308   3.9322  120.674   5.9197  114.990   1.7098  109.768   2.6965 5.222092 3.192870 
1 1 1  -15   11   21 o   83.700   1.6330   70.285   1.9252   73.074   3.7171   67.289   3.9936   85.432   2.1755   81.968   2.4361 3.463684 3.266076 
1 1 1  -15   11   22 o   70.331   1.4728   49.732   1.4419   51.613   2.6511   47.490   3.1611   71.805   1.8461   68.858   2.2954 2.946976 2.945636 
1 1 1  -15   11   23 o   83.191   1.9275   69.264   2.2620   73.522   4.7831   65.443   4.2916   85.605   2.7937   80.778   2.6564 4.827843 3.855033 
1 1 1  -15   11   24 o   86.406   1.4215   73.541   1.7090   89.162   3.9690   61.729   3.0013   94.318   2.1041   78.494   1.9118 15.82435 2.842907 
1 1 1  -15   11   25 o   84.035   1.4312   70.607   1.6932   74.459   3.6342   67.246   3.1703   86.166   2.1088   81.904   1.9354 4.261269 2.862310 
1 1 1  -15   11   26 o   34.318   1.6539   11.827   0.8026   11.554   1.6036   12.101   1.6067   33.920   2.3638   34.717   2.3140 -0.7964134 3.307824 
1 1 1  -15   11   27 o   90.966   1.3931   82.603   1.7795   89.438   3.9014   76.871   3.2717   94.392   2.0666   87.539   1.8687 6.852386 2.786198 
1 1 1  -15   11   28 o   35.608   1.7449   12.787   0.8735   10.884   1.7050   14.786   1.7910   32.875   2.5931   38.342   2.3355 -5.467144 3.489845 
1 1 1  -15   11   29 o   52.567   1.3074   27.209   0.9482   23.688   1.6282   32.118   2.2702   48.592   1.6753   56.542   2.0076 -7.949509 2.614765 
1 1 1  -15   11   30 o   41.574   1.5329   17.401   0.8869   17.351   1.9753   17.443   1.6097   41.491   2.3804   41.657   1.9321 -0.1655388 3.065830 
1 1 1  -15   11   31 o   79.811   1.3655   64.056   1.5407   62.054   3.0167   66.146   3.1488   78.539   1.9205   81.082   1.9417 -2.542755 2.731055 
1 1 1  -15   11   32 o   16.746   2.7667   2.9951   0.7603   5.1364   1.3701   0.3256   1.7080   22.457   3.0505   11.034   4.6165 11.42286 5.533334 
1 1 1  -15   11   33 f   28.213   2.1533   8.2326   0.8385   9.0655   1.5514   7.2530   1.8248   29.868   2.5970   26.558   3.4355 3.310360 4.306631 
1 1 1  -15   11   34 o   40.195   1.5802   16.430   0.8938   17.391   1.7326   15.406   1.8463   41.447   2.0901   38.943   2.3705 2.504322 3.160363 
1 1 1  -15   11   35 o   36.543   1.7457   13.625   0.8992   13.732   1.7234   13.508   1.8801   36.728   2.3462   36.358   2.5855 0.3699608 3.491340 
1 1 1  -15   11   36 o   14.188   3.5077   2.0446   0.8600   2.1658   1.5176   1.8862   1.9845   14.237   4.6443   14.139   5.2579 0.9756756E-01 7.015327 
1 1 1  -15   11   37 o   41.301   1.6593   17.472   0.9689   17.053   1.9016   17.907   1.9753   40.803   2.3302   41.798   2.3629 -0.9952621 3.318573 
1 1 1  -15   11   38 o   26.025   2.3627   7.1584   0.8640   6.2484   1.7234   8.0732   1.7326   24.275   3.5497   27.774   3.1191 -3.498507 4.725349 
1 1 1  -15   11   39 o   42.170   1.6375   18.255   0.9694   21.882   2.0920   15.123   1.8063   46.079   2.2701   38.262   2.3605 7.817356 3.274926 
1 1 1  -15   11   40 o   31.929   2.0112   10.780   0.8808   10.774   1.5483   10.789   2.0429   32.165   2.4068   31.693   3.2229 0.4720879 4.022419 
1 1 1  -15   11   41 o   10.121   3.0186   0.3823   0.7545  -0.2642   1.4746   1.0598   1.5452   8.9454   4.0020   11.297   4.5202 -2.351358 6.037196 
1 1 1  -15   11   42 o   14.945   4.4859   2.2898   1.6253   1.7603   2.9184   2.9553   3.6680   14.007   5.9550   15.882   6.7105 -1.874947 8.971807 
1 1 1  -15   12    1 o  216.387   2.1624  468.056   6.6069  482.992   13.775  454.290   12.697  219.697   3.1350  213.077   2.9793 6.620819 4.324865 
1 1 1  -15   12    2 o  162.626   1.6985  264.415   3.9013  259.234   7.5387  269.973   8.0855  160.977   2.3415  164.275   2.4610 -3.297516 3.396932 
1 1 1  -15   12    3 o  238.522   2.3841  567.000   7.9946  532.359   14.810  607.635   17.372  230.647   3.2106  246.397   3.5252 -15.74995 4.768115 
1 1 1  -15   12    4 o  195.036   2.0029  380.745   5.5211  397.458   11.071  364.121   11.013  199.309   2.7775  190.763   2.8866 8.545853 4.005836 
1 1 1  -15   12    5 o   84.403   1.2306   71.397   1.4607   82.213   2.9921   61.081   2.8539   90.662   1.6502   78.144   1.8260 12.51775 2.461179 
1 1 1  -15   12    6 o  172.418   2.3496  287.451   4.6871  326.114   15.246  270.290   6.7676  180.459   4.2243  164.377   2.0586 16.08131 4.699214 
1 1 1  -15   12    7 o  274.018   3.1400  753.078   10.540  749.091   30.336  755.201   16.153  273.330   5.5493  274.706   2.9400 -1.376251 6.280010 
1 1 1  -15   12    8 o  144.254   1.9895  200.651   3.3424  230.166   10.810  187.441   4.8384  151.619   3.5650  136.889   1.7673 14.73085 3.978978 
1 1 1  -15   12    9 o  295.309   3.6080  865.929   12.584  899.668   38.713  849.681   18.644  299.282   6.4677  291.335   3.1997 7.947510 7.215911 
1 1 1  -15   12   10 o   78.190   1.2316   61.826   1.3185   56.399   2.9891   66.109   2.3593   75.082   1.9905   81.298   1.4510 -6.215637 2.463248 
1 1 1  -15   12   11 o   97.124   1.3655   94.163   1.8464   96.399   4.1441   92.366   3.3300   98.157   2.1110   96.090   1.7328 2.067230 2.731055 
1 1 1  -15   12   12 o  168.656   1.8727  283.754   4.4350  298.309   9.6645  271.411   8.1961  172.630   2.7992  164.681   2.4885 7.949646 3.745395 
1 1 1  -15   12   13 o   26.013   1.6596   6.0215   0.5473   10.454   1.6835   3.8861   0.8110   32.318   2.6045   19.707   2.0576 12.61024 3.319252 
1 1 1  -15   12   14 o  161.430   1.8264  255.794   4.0403  296.737   9.8427  227.285   6.8536  172.157   2.8586  150.703   2.2739 21.45471 3.652719 
1 1 1  -15   12   15 o  213.064   2.0989  454.534   6.3240  449.446   12.543  459.709   12.755  211.862   2.9602  214.266   2.9764 -2.403839 4.197832 
1 1 1  -15   12   16 o  285.911   2.8316  806.083   11.256  955.720   26.204  693.408   19.731  308.756   4.2435  263.066   3.7503 45.68994 5.663207 
1 1 1  -15   12   17 o  302.221   3.5454  928.585   14.854  1048.74   28.112  793.976   31.494  323.361   4.3468  281.082   5.6023 42.27948 7.090892 
1 1 1  -15   12   18 o   41.932   1.4431   17.829   0.8136   18.951   1.4070   16.291   1.9292   43.523   1.6164   40.341   2.3911 3.181728 2.886215 
1 1 1  -15   12   19 o  375.913   4.2411  1437.42   22.223  1667.05   43.539  1198.02   45.392  407.159   5.3467  344.667   6.5849 62.49207 8.482234 
1 1 1  -15   12   20 o   37.178   1.9663   14.039   0.9898   15.077   1.7388   12.666   2.2979   38.808   2.2402   35.547   3.2321 3.260315 3.932562 
1 1 1  -15   12   21 o   82.528   1.4908   69.892   1.6786   84.081   3.1734   53.960   3.5635   91.658   1.7311   73.399   2.4275 18.25965 2.981525 
1 1 1  -15   12   22 o  201.728   2.8763  416.250   7.9961  519.232   15.901  312.075   16.085  227.407   3.4961  176.049   4.5683 51.35777 5.752583 
1 1 1  -15   12   23 o   86.668   1.5532   77.905   1.7869   90.910   3.1703   61.108   4.0950   95.287   1.6636   78.050   2.6233 17.23689 3.106314 
1 1 1  -15   12   24 o   92.170   1.9048   85.119   3.5113   85.119   3.5113  ?   ?    92.170   1.9048  ?   ?       ?      ? 
1 1 1  -15   12   25 o   29.540   1.7330   8.5396   0.7002   10.350   1.7295   7.3083   1.1766   32.090   2.6948   26.990   2.1797 5.100761 3.465965 
1 1 1  -15   12   26 o   52.357   1.2889   27.724   0.9427   31.749   1.8463   23.525   1.9261   56.287   1.6401   48.428   1.9887 7.859112 2.577710 
1 1 1  -15   12   27 o   56.041   1.2532   31.142   0.9820   36.065   2.2211   27.239   1.7603   59.959   1.8521   52.123   1.6886 7.836624 2.506323 
1 1 1  -15   12   28 o   53.212   1.2253   28.348   0.9203   30.566   1.9323   26.330   1.7572   55.194   1.7505   51.230   1.7150 3.963860 2.450578 
1 1 1  -15   12   29 o   14.301   3.1126   2.0392   0.6761   2.6726   1.6067   1.5790   1.1674   15.997   4.7092   12.604   4.0713 3.392992 6.225145 
1 1 1  -15   12   30 f   46.249   1.2947   20.834   0.8226   16.426   1.3885   27.242   2.0183   40.444   1.7166   52.055   1.9386 -11.61080 2.589428 
1 1 1  -15   12   31 o   34.603   1.6802   12.088   0.8215   11.326   1.6128   12.878   1.6742   33.488   2.4080   35.717   2.3437 -2.229118 3.360312 
1 1 1  -15   12   32 o   62.604   1.4257   39.606   1.2579   41.610   2.4515   37.494   2.5835   64.262   1.9074   60.947   2.1195 3.315445 2.851397 
1 1 1  -15   12   33 o   40.190   1.5550   16.330   0.8824   15.750   1.6927   16.961   1.8432   39.458   2.1449   40.922   2.2521 -1.464005 3.110073 
1 1 1  -15   12   34 o   44.928   1.5569   20.465   0.9889   20.352   1.9446   20.582   2.0122   44.811   2.1698   45.046   2.2335 -0.2350082 3.113870 
1 1 1  -15   12   35 o   20.881   2.7450   4.6600   0.7925   4.1226   1.5667   5.2101   1.6036   19.414   4.1556   22.349   3.5877 -2.934668 5.489986 
1 1 1  -15   12   36 o   73.703   1.5471   55.101   1.6061   61.793   3.4468   49.263   3.0075   77.858   2.2135   69.548   2.1622 8.310715 3.094285 
1 1 1  -15   12   37 o   31.993   2.0700   10.477   0.9177   9.2129   1.5974   12.184   2.1565   29.862   2.6747   34.124   3.1598 -4.262478 4.139907 
1 1 1  -15   12   38 o   35.561   1.9204   12.724   0.9334   16.020   2.3224   10.509   1.5606   39.177   2.9641   31.946   2.4425 7.230251 3.840752 
1 1 1  -15   12   39 o   32.444   2.2410   11.170   1.0259   10.939   2.1135   11.388   1.9937   32.042   3.2981   32.847   3.0349 -0.8053932 4.481937 
1 1 1  -15   12   40 o   27.289   2.3447   8.1692   0.8741   9.4126   1.6312   6.7338   1.8831   29.889   2.7288   24.689   3.8138 5.200289 4.689491 
1 1 1  -15   12   41 f   20.252   3.4791   4.9606   0.9571   4.5588   1.6220   5.5388   2.3347   19.724   4.2337   20.780   5.5220 -1.055824 6.958247 
1 1 1  -15   12   42 o   53.666   2.8344   32.832   2.1492   32.757   4.1994   32.910   4.4022   53.772   3.9049   53.561   4.1095 0.2109718 5.668886 
1 1 1  -15   13    1 o  249.499   2.3915  622.453   8.4134  610.249   16.017  635.956   17.722  246.934   3.2433  252.064   3.5155 -5.129761 4.783006 
1 1 1  -15   13    2 o  123.196   1.4626  151.799   2.5475  150.144   5.0104  153.511   5.1825  122.514   2.0448  123.879   2.0917 -1.365135 2.925196 
1 1 1  -15   13    3 o   89.488   1.2015   79.818   1.5112   75.869   2.8017   84.443   3.2809   87.094   1.6084   91.882   1.7854 -4.787422 2.403040 
1 1 1  -15   13    4 o   79.000   1.2123   62.437   1.3540   64.586   2.7156   60.300   2.7003   80.356   1.6898   77.644   1.7389 2.712196 2.424670 
1 1 1  -15   13    5 o  157.622   1.7686  248.985   3.9232  256.288   7.5049  240.986   8.2207  160.053   2.3445  155.191   2.6486 4.861404 3.537166 
1 1 1  -15   13    6 o   16.135   1.9892   3.0041   0.5850  -5.0411   2.0398   6.2392   0.8202   7.2936   3.6237   24.975   1.6421 -17.68178 3.978366 
1 1 1  -15   13    7 o  286.893   3.5660  813.853   13.385  875.286   35.405  776.509   21.522  295.331   5.9941  278.454   3.8646 16.87616 7.131928 
1 1 1  -15   13    8 o   98.858   1.6635   97.202   1.9049   99.419   5.9935   96.169   2.7924   99.661   3.0069   98.055   1.4239 1.606140 3.327024 
1 1 1  -15   13    9 o  140.943   1.9060  193.508   3.2041  214.991   9.9287  183.272   4.7309  146.532   3.3879  135.355   1.7476 11.17667 3.812075 
1 1 1  -15   13   10 o  210.068   2.1273  442.975   6.2580  425.954   13.425  457.838   11.723  206.259   3.2543  213.878   2.7405 -7.618774 4.254532 
1 1 1  -15   13   11 o  175.300   1.8085  307.349   4.4715  312.299   9.3819  302.841   8.5432  176.642   2.6556  173.958   2.4555 2.684509 3.616903 
1 1 1  -15   13   12 o  175.551   2.5907  308.459   9.0962  308.459   9.0962  ?   ?   175.551   2.5907  ?   ?       ?      ? 
1 1 1  -15   13   13 o   60.113   1.0936   34.604   0.8732   44.203   2.3439   28.904   1.3916   66.471   1.7631   53.756   1.2944 12.71417 2.187247 
1 1 1  -15   13   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   13   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   13   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   13   17 o  124.026   1.8614  153.952   3.0191  153.766   4.9183  154.248   7.8182  123.961   1.9838  124.091   3.1502 -0.1307831 3.722792 
1 1 1  -15   13   18 o  120.151   1.7555  142.714   2.7288  137.189   4.3407  152.067   7.3482  117.090   1.8536  123.212   2.9819 -6.122360 3.511085 
1 1 1  -15   13   19 o  203.849   2.8504  424.563   7.9645  483.323   14.727  355.359   17.344  219.595   3.3533  188.103   4.6104 31.49185 5.700865 
1 1 1  -15   13   20 o  117.680   2.4081  139.316   3.8996  142.240   6.9243  135.546   8.9272  119.143   2.9059  116.217   3.8408 2.925728 4.816180 
1 1 1  -15   13   21 o   35.169   1.4358   12.545   0.6612   13.127   1.0967   11.661   1.6650   36.219   1.5140   34.119   2.4400 2.099369 2.871546 
1 1 1  -15   13   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   13   23 o   49.978   1.4170   25.957   0.9344   30.262   1.6435   20.284   2.1658   54.981   1.4946   44.975   2.4077 10.00631 2.833910 
1 1 1  -15   13   24 o   72.836   1.4972   54.480   1.4292   59.459   2.4146   47.260   3.5021   77.055   1.5668   68.617   2.5519 8.437737 2.994497 
1 1 1  -15   13   25 o   80.279   1.3683   64.490   1.5485   61.904   2.9276   67.393   3.2870   78.582   1.8628   81.976   2.0049 -3.394295 2.736693 
1 1 1  -15   13   26 o   36.615   1.5822   13.309   0.8093   16.684   1.8125   10.586   1.4623   40.762   2.2232   32.468   2.2519 8.294445 3.164449 
1 1 1  -15   13   27 o   75.797   1.3441   56.708   1.4128   66.457   3.3178   49.478   2.4607   81.358   2.0390   70.236   1.7517 11.12141 2.688116 
1 1 1  -15   13   28 o   59.482   1.2189   35.500   1.0252   36.262   2.0644   34.747   2.0367   60.117   1.7170   58.847   1.7305 1.270359 2.437771 
1 1 1  -15   13   29 o   66.966   1.3354   45.072   1.2633   47.690   2.5375   42.477   2.5160   68.911   1.8411   65.022   1.9347 3.889839 2.670734 
1 1 1  -15   13   30 o   36.311   1.5886   13.175   0.8062   12.098   1.4500   14.524   1.8155   34.670   2.0911   37.951   2.3920 -3.281254 3.177145 
1 1 1  -15   13   31 o  101.662   1.4913  104.032   2.1392  100.258   4.0796  108.193   4.4974   99.751   2.0449  103.574   2.1711 -3.822639 2.982509 
1 1 1  -15   13   32 o   18.723   2.5932   3.7248   0.6620   3.8277   1.3240   3.6219   1.3240   19.001   3.6144   18.445   3.7197 0.5567970 5.186471 
1 1 1  -15   13   33 o   32.976   2.0515   11.531   0.9046   15.127   1.7541   7.7015   1.8678   38.626   2.2706   27.327   3.4175 11.29994 4.103054 
1 1 1  -15   13   34 o   42.681   1.8075   18.505   1.0818   15.044   2.0275   22.466   2.3194   38.389   2.6407   46.973   2.4688 -8.583935 3.615024 
1 1 1  -15   13   35 o   29.024   2.0362   8.7141   0.8284   9.7659   1.6282   7.6247   1.6865   30.883   2.6360   27.166   3.1042 3.717314 4.072390 
1 1 1  -15   13   36 o   17.777   3.3776   3.5119   0.8617   2.7095   1.5360   4.5373   1.9630   15.602   4.6082   19.952   4.9393 -4.350328 6.755190 
1 1 1  -15   13   37 o   26.098   2.0811   7.0714   0.7636   6.7307   1.4193   7.4680   1.6527   25.474   2.7857   26.722   3.0925 -1.247776 4.162172 
1 1 1  -15   13   38 o   47.217   1.7097   22.985   1.1412   22.161   2.2702   23.817   2.2948   46.348   2.4491   48.086   2.3861 -1.737728 3.419310 
1 1 1  -15   13   39 o   21.167   2.9366   5.0769   0.8570   3.8646   1.7019   6.3068   1.7265   18.148   4.6642   24.185   3.5693 -6.036976 5.873155 
1 1 1  -15   13   40 f   35.787   2.1694   13.548   1.0787   12.709   1.9169   14.629   2.4668   34.739   2.7590   36.835   3.3485 -2.095402 4.338717 
1 1 1  -15   13   41 o   19.790   3.2845   4.8732   0.9206   5.9075   1.5514   3.3638   2.2641   23.306   3.3282   16.273   5.6634 7.033188 6.568920 
1 1 1  -15   13   42 o   23.961   3.1667   6.9351   1.0348   8.3159   2.0275   5.4958   2.1135   27.169   3.7313   20.754   5.1174 6.415018 6.333320 
1 1 1  -15   14    1 o   31.848   1.2364   10.037   0.5515   12.042   1.2319   8.4111   0.9984   34.697   1.7752   28.998   1.7215 5.698950 2.472804 
1 1 1  -15   14    2 f  299.124   2.8581  895.756   12.061  889.546   23.129  902.522   25.203  298.057   3.8800  300.190   4.1978 -2.132568 5.716256 
1 1 1  -15   14    3 o  213.128   2.2203  450.091   6.6130  404.069   11.852  508.185   14.961  200.937   2.9491  225.320   3.3199 -24.38240 4.440588 
1 1 1  -15   14    4 o   75.314   1.1790   56.719   1.2549   55.929   2.4484   57.551   2.5743   74.776   1.6371   75.852   1.6969 -1.075867 2.357928 
1 1 1  -15   14    5 o  210.990   2.1326  446.666   6.3329  468.437   12.220  423.247   13.145  216.351   2.8242  205.628   3.1963 10.72226 4.265281 
1 1 1  -15   14    6 o  113.043   1.7426  126.042   2.3722  133.543   7.1455  122.315   3.5512  115.504   3.0932  110.581   1.6057 4.922829 3.485105 
1 1 1  -15   14    7 o  211.009   2.7562  441.379   6.7048  458.704   21.332  433.437   9.7782  213.887   4.9867  208.130   2.3491 5.757797 5.512301 
1 1 1  -15   14    8 o   74.812   1.5446   55.225   1.2632   57.916   4.3223   54.113   1.7848   76.068   2.8411   73.556   1.2133 2.512756 3.089275 
1 1 1  -15   14    9 o  246.070   2.9348  589.520   8.4478  656.685   26.914  558.793   12.313  255.846   5.2598  236.294   2.6053 19.55165 5.869655 
1 1 1  -15   14   10 o   81.926   1.1628   67.011   1.3325   68.638   2.9368   65.661   2.4392   82.832   1.7728   81.020   1.5053 1.811714 2.325637 
1 1 1  -15   14   11 o  308.930   2.7544  951.400   11.960  1035.71   26.090  880.035   22.085  321.476   4.0579  296.384   3.7257 25.09290 5.508844 
1 1 1  -15   14   12 o  330.062   3.0477  1077.49   13.953  1226.02   32.582  966.242   24.404  349.615   4.6596  310.509   3.9297 39.10629 6.095452 
1 1 1  -15   14   13 f   97.992   1.7242   0.0000   0.0000  ?   ?    96.068   3.3792  ?   ?    97.992   1.7242      ?      ? 
1 1 1  -15   14   14 o  174.206   2.6528  304.416   6.5263  287.803   13.114  320.873   12.991  169.458   3.8695  178.953   3.6298 -9.495117 5.305543 
1 1 1  -15   14   15 o  127.296   1.8243  161.802   3.2015  165.194   7.4097  159.222   5.6371  128.452   2.8842  126.139   2.2345 2.313766 3.648501 
1 1 1  -15   14   16 o   39.142   1.9140   15.386   1.0114   15.071   2.4361   15.609   1.7295   38.792   3.1400   39.493   2.1897 -0.7014999 3.828064 
1 1 1  -15   14   17 o   67.801   1.4474   47.428   1.2763   52.691   2.1535   39.770   3.1334   72.574   1.4836   63.028   2.4857 9.545788 2.894839 
1 1 1  -15   14   18 o   29.876   1.7855   9.6060   0.6711   12.107   1.1704   6.2454   1.5729   34.785   1.6824   24.967   3.1499 9.818451 3.571038 
1 1 1  -15   14   19 o  130.187   2.1875  171.840   3.8529  182.286   6.7246  157.824   9.0225  134.922   2.4920  125.451   3.5960 9.470734 4.375088 
1 1 1  -15   14   20 o   12.995   2.7686   1.7043   0.5498   1.8401   1.1459   1.5790   1.0568   13.450   3.9824   12.541   3.8473 0.9091282 5.537260 
1 1 1  -15   14   21 o   28.573   2.0996   8.1942   0.8369   8.2667   1.5329   8.1070   1.8432   28.720   2.6687   28.427   3.2420 0.2937431 4.199155 
1 1 1  -15   14   22 o  108.814   2.0064  118.703   3.0246  157.870   6.5679   85.269   5.6064  125.466   2.6174   92.162   3.0416 33.30336 4.012743 
1 1 1  -15   14   23 o  189.389   2.4322  367.310   5.9563  388.906   9.7905  333.760   15.209  196.896   2.4862  181.881   4.1811 15.01523 4.864481 
1 1 1  -15   14   24 o   30.988   2.4831   11.425   0.8271   19.458   1.6527   3.3761   1.6558   44.062   1.8755   17.914   4.5985 26.14767 4.966253 
1 1 1  -15   14   25 o   69.379   1.6135   49.407   1.5280   57.711   2.8416   39.749   3.3055   75.870   1.8727   62.887   2.6281 12.98259 3.227038 
1 1 1  -15   14   26 o   26.532   1.8800   7.2136   0.6747   4.5251   1.2810   10.205   1.4254   21.188   3.0231   31.876   2.2359 -10.68829 3.760053 
1 1 1  -15   14   27 o   12.264   2.9017   1.1389   0.6852  -0.3901   1.5206   2.3931   1.2472   9.4440   4.1580   15.085   4.0486 -5.640521 5.803487 
1 1 1  -15   14   28 o   32.563   1.4710   10.674   0.6758   9.9625   1.3640   11.373   1.3394   31.479   2.1665   33.647   1.9904 -2.168016 2.941949 
1 1 1  -15   14   29 o   17.304   2.7212   3.1647   0.6470   3.2993   1.3701   3.0443   1.2257   17.639   3.9784   16.969   3.7136 0.6702595 5.442312 
1 1 1  -15   14   30 o   35.522   1.8502   12.797   0.9246   11.440   1.8647   14.131   1.8340   33.625   2.7728   37.419   2.4506 -3.793991 3.700476 
1 1 1  -15   14   31 o   34.542   1.7140   11.899   0.8266   10.095   1.4715   14.211   1.8862   31.611   2.3275   37.474   2.5167 -5.863436 3.427969 
1 1 1  -15   14   32 o   19.709   2.6604   4.0212   0.7201   5.4682   1.6343   2.8815   1.2872   23.053   3.5446   16.364   3.9682 6.689606 5.320797 
1 1 1  -15   14   33 o   52.635   1.6034   28.089   1.1924   28.619   2.4576   27.590   2.3163   53.101   2.3141   52.168   2.2200 0.9329071 3.206764 
1 1 1  -15   14   34 o   62.949   1.3681   40.100   1.2173   38.741   2.4392   41.454   2.4299   61.870   1.9712   64.028   1.8976 -2.157341 2.736125 
1 1 1  -15   14   35 o   43.845   1.7469   19.491   1.0561   18.497   1.8432   20.825   2.4730   42.655   2.1606   45.034   2.7456 -2.379719 3.493808 
1 1 1  -15   14   36 o   15.113   3.1326   2.4939   0.7388   3.4468   1.5268   1.6005   1.4316   17.538   4.3648   12.687   4.4946 4.850897 6.265259 
1 1 1  -15   14   37 o   29.501   2.1739   9.1129   0.9045   9.6553   1.7848   8.5555   1.8340   30.451   2.9306   28.551   3.2118 1.900148 4.347873 
1 1 1  -15   14   38 o   18.873   3.4694   4.1873   0.9361   4.4022   1.7971   3.9537   1.9538   19.490   4.6655   18.256   5.1361 1.233694 6.938755 
1 1 1  -15   14   39 o   30.746   2.6027   10.245   1.1289   9.7137   2.1443   10.835   2.3839   29.974   3.5768   31.518   3.7818 -1.543665 5.205316 
1 1 1  -15   14   40 o   30.607   2.2719   10.003   0.9808   10.666   2.0767   9.4095   1.8586   31.514   3.2949   29.700   3.1289 1.813648 4.543781 
1 1 1  -15   14   41 o   12.951   3.4603   1.7664   0.8688   1.3517   1.6558   2.2241   1.8278   11.992   4.7175   13.911   5.0636 -1.919518 6.920636 
1 1 1  -15   15    1 o  304.653   2.9432  929.763   12.667  930.388   24.677  929.104   26.026  304.772   4.0485  304.533   4.2731 0.2388611 5.886392 
1 1 1  -15   15    2 o  164.571   1.8459  269.859   4.2482  258.035   7.7199  284.326   9.4464  160.588   2.4036  168.553   2.8022 -7.964935 3.691855 
1 1 1  -15   15    3 o   95.121   1.3240   90.273   1.7753   85.383   3.3485   95.791   3.7786   92.388   1.8122   97.854   1.9307 -5.466805 2.647952 
1 1 1  -15   15    4 o  184.616   1.9931  339.409   5.1475  321.773   9.3481  361.021   11.455  179.317   2.6066  189.916   3.0159 -10.59868 3.986243 
1 1 1  -15   15    5 o  188.966   2.7120  356.242   6.7006  363.823   17.464  351.523   10.872  190.527   4.5832  187.405   2.9006 3.122208 5.423919 
1 1 1  -15   15    6 o  127.674   1.8164  150.363   2.5644  197.099   9.2283  132.378   3.5512  140.308   3.2886  115.041   1.5435 25.26760 3.632766 
1 1 1  -15   15    7 o   39.357   1.8192   14.838   0.6790   16.865   2.8232   14.196   0.8940   41.040   3.4395   37.674   1.1864 3.365604 3.638420 
1 1 1  -15   15    8 o  121.141   1.6740  150.420   2.6145  132.206   6.6386  162.254   4.3131  114.925   2.8882  127.357   1.6933 -12.43267 3.348008 
1 1 1  -15   15    9 o  152.212   2.1287  235.788   3.9873  219.227   11.145  245.013   6.2085  147.934   3.7670  156.491   1.9837 -8.557449 4.257339 
1 1 1  -15   15   10 o  151.657   2.5604  230.197   7.7660  230.197   7.7660  ?   ?   151.657   2.5604  ?   ?       ?      ? 
1 1 1  -15   15   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   15   12 o  103.540   1.9538   0.0000   0.0000  ?   ?   107.265   4.0458  ?   ?   103.540   1.9538      ?      ? 
1 1 1  -15   15   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   15   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   15   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   15   16 o   83.115   1.4066   66.700   1.5878   85.402   4.0366   54.574   2.6173   92.375   2.1849   73.854   1.7720 18.52068 2.813123 
1 1 1  -15   15   17 o  136.233   1.9516  187.844   3.6951  209.268   6.9919  163.833   7.8367  144.581   2.4180  127.884   3.0640 16.69710 3.903139 
1 1 1  -15   15   18 o   61.719   1.4180   38.450   1.2159   41.595   2.2641   34.803   2.6266   64.474   1.7558   58.964   2.2272 5.509762 2.836097 
1 1 1  -15   15   19 o  156.641   2.0917  246.687   4.1234  248.838   6.4788  242.921   11.342  157.667   2.0546  155.615   3.6442 2.052414 4.183483 
1 1 1  -15   15   20 o   76.575   1.4876   58.009   1.5342   54.933   2.5590   62.613   3.8308   74.086   1.7270   79.063   2.4226 -4.977425 2.975165 
1 1 1  -15   15   21 o   47.654   2.1900   22.556   1.4188   24.198   3.4591   21.415   2.4054   49.086   3.5235   46.222   2.6020 2.864040 4.380088 
1 1 1  -15   15   22 o   93.329   1.4977   89.530   1.9044  115.234   3.7632   63.197   3.8554  107.270   1.7541   79.388   2.4282 27.88231 2.995459 
1 1 1  -15   15   23 o  190.469   2.4484  370.683   6.0363  389.198   9.9010  341.766   15.464  196.945   2.5137  183.992   4.2025 12.95227 4.896859 
1 1 1  -15   15   24 o  103.087   1.6358  110.070   2.2151  124.278   3.8123   90.366   5.2869  111.367   1.7116   94.807   2.7883 16.56052 3.271693 
1 1 1  -15   15   25 o   9.5688   2.9130  -0.2054   0.7197  -0.7219   1.3640   0.3717   1.5237   8.4213   3.8046   10.716   4.4121 -2.295018 5.825929 
1 1 1  -15   15   26 f   26.668   1.9548   7.2193   0.7206   6.6570   1.5944   7.6831   1.3148   25.688   3.1033   27.647   2.3779 -1.958620 3.909556 
1 1 1  -15   15   27 o   66.081   1.2335   43.799   1.1524   42.443   2.2671   45.201   2.3439   65.041   1.7428   67.121   1.7460 -2.080070 2.467015 
1 1 1  -15   15   28 o   98.066   1.4639   96.718   2.0281   92.863   4.0919  100.507   4.0212   96.114   2.1287  100.019   2.0102 -3.905380 2.927855 
1 1 1  -15   15   29 o   76.993   1.2773   59.553   1.3867   59.640   2.6573   59.459   2.9000   77.067   1.7240   76.918   1.8851 0.1483231 2.554560 
1 1 1  -15   15   30 o   62.931   1.4232   39.870   1.2654   37.402   2.4975   42.406   2.5651   60.948   2.0489   64.913   1.9758 -3.964928 2.846367 
1 1 1  -15   15   31 o   46.933   1.5913   22.281   1.0523   23.003   2.0306   21.504   2.1842   47.749   2.1263   46.118   2.3681 1.631176 3.182614 
1 1 1  -15   15   32 f   81.300   1.6218   67.217   1.8303   64.143   4.0458   69.756   3.3423   79.479   2.5452   83.121   2.0105 -3.642006 3.243506 
1 1 1  -15   15   33 o   18.827   3.1882   3.8290   0.8222   3.3792   1.4346   4.4329   1.9261   17.631   4.1356   20.023   4.8534 -2.392262 6.376436 
1 1 1  -15   15   34 o   45.531   1.4345   20.604   0.9012   17.913   1.5483   24.352   2.1565   42.095   1.8390   48.966   2.2021 -6.871651 2.869000 
1 1 1  -15   15   35 o   53.566   1.5377   29.133   1.1610   27.854   2.1934   30.573   2.4668   52.353   2.0948   54.780   2.2516 -2.427498 3.075366 
1 1 1  -15   15   36 o   19.296   2.7716   4.0199   0.7178   3.9045   1.2319   4.1810   1.7203   19.336   3.1854   19.255   4.5365 0.8107567E-01 5.543151 
1 1 1  -15   15   37 o   27.691   2.1792   7.9811   0.8498   7.3912   1.5882   8.6600   1.8278   26.633   2.9817   28.749   3.1790 -2.116163 4.358497 
1 1 1  -15   15   38 o   35.427   2.0300   13.285   0.9784   14.150   1.7357   12.168   2.2426   37.031   2.3435   33.822   3.3152 3.209057 4.059928 
1 1 1  -15   15   39 o   31.309   1.9211   10.288   0.8495   10.276   1.7480   10.300   1.6527   31.246   2.7971   31.372   2.6341 -0.1260014 3.842131 
1 1 1  -15   15   40 o   9.1189   2.7922   0.0967   0.6648   0.2765   1.2780  -0.0983   1.3855   9.2689   3.9406   8.9690   3.9568 0.2999392 5.584351 
1 1 1  -15   15   41 o   32.494   3.6146   12.972   1.4066   13.707   2.2641   11.766   3.7140   35.599   3.1799   29.389   6.4923 6.210415 7.229260 
1 1 1  -15   16    1 o   57.342   1.1209   32.659   0.9032   28.809   1.6620   37.242   1.9784   53.667   1.5484   61.017   1.6212 -7.350155 2.241794 
1 1 1  -15   16    2 o  138.927   1.6697  192.547   3.2710  213.682   6.9212  173.608   6.2024  146.134   2.3681  131.720   2.3544 14.41345 3.339311 
1 1 1  -15   16    3 o  315.385   2.9875  995.628   13.295  971.255   25.421  1022.35   27.872  311.363   4.0822  319.407   4.3631 -8.043457 5.975031 
1 1 1  -15   16    4 o   88.073   1.2928   76.864   1.5788   71.430   2.7771   84.022   3.6587   84.504   1.6432   91.643   1.9962 -7.139656 2.585500 
1 1 1  -15   16    5 o  270.550   2.9819  717.545   10.148  791.577   28.951  677.591   15.624  280.927   5.1527  260.172   3.0027 20.75409 5.963730 
1 1 1  -15   16    6 o  325.471   3.9537  1034.54   16.572  1180.77   45.889  951.883   25.940  342.733   6.6947  308.209   4.2082 34.52322 7.907406 
1 1 1  -15   16    7 o  108.418   1.7360  117.192   2.2956  119.040   6.6970  116.229   3.4929  109.044   3.0708  107.793   1.6202 1.251160 3.471969 
1 1 1  -15   16    8 o  227.176   2.7604  522.534   7.8770  497.473   21.489  537.037   12.435  222.717   4.8242  231.636   2.6843 -8.919510 5.520710 
1 1 1  -15   16    9 o  151.177   2.0661  225.723   3.7213  238.095   11.366  219.700   5.5327  154.165   3.6864  148.189   1.8668 5.976685 4.132134 
1 1 1  -15   16   10 o   68.296   1.4439   0.0000   0.0000  ?   ?    46.658   1.9722  ?   ?    68.296   1.4439      ?      ? 
1 1 1  -15   16   11 o  115.410   1.4444  133.113   2.3548  141.917   4.8814  124.907   4.5496  119.092   2.0494  111.728   2.0360 7.364258 2.888859 
1 1 1  -15   16   12 f  178.572   1.9071  319.111   4.8124  339.182   9.8365  299.885   9.4218  184.070   2.6720  173.075   2.7219 10.99463 3.814189 
1 1 1  -15   16   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   16   14 o  249.762   4.7821   0.0000   0.0000  ?   ?   625.843   23.888  ?   ?   249.762   4.7821      ?      ? 
1 1 1  -15   16   15 o  134.204   1.7278  175.761   3.1837  215.009   7.7875  148.620   5.3852  146.548   2.6570  121.861   2.2096 24.68614 3.455691 
1 1 1  -15   16   16 o  213.151   2.2038  453.000   6.5977  487.127   14.429  424.249   12.156  220.493   3.2720  205.809   2.9532 14.68459 4.407669 
1 1 1  -15   16   17 o   74.048   1.2293   55.093   1.2538   56.651   2.2364   53.106   2.8539   75.251   1.4860   72.846   1.9588 2.404083 2.458694 
1 1 1  -15   16   18 o  134.832   1.7600  182.363   3.1345  183.564   5.1825  180.526   7.9319  135.432   1.9133  134.232   2.9545 1.199509 3.519952 
1 1 1  -15   16   19 o   95.467   1.5357   93.382   1.9252  101.680   3.2563   81.380   4.7094  100.802   1.6152   90.131   2.6125 10.67102 3.071486 
1 1 1  -15   16   20 o   63.887   1.5930   40.618   1.4311   46.209   3.1181   35.875   2.6450   67.923   2.2953   59.851   2.2096 8.071671 3.186054 
1 1 1  -15   16   21 o   15.997   3.2625   0.0000   0.0000  ?   ?    2.6634   1.0076  ?   ?    15.997   3.2625      ?      ? 
1 1 1  -15   16   22 o  130.916   2.0662  175.082   3.7193  200.018   6.9396  146.282   8.0148  141.216   2.4571  120.617   3.3224 20.59922 4.132318 
1 1 1  -15   16   23 o  240.464   2.8540  599.290   9.1031  669.972   15.805  503.288   21.467  258.120   3.0616  222.809   4.8174 35.31110 5.707971 
1 1 1  -15   16   24 o   53.443   1.3877   29.316   1.0029   33.340   1.8063   24.293   2.2548   57.690   1.5655   49.196   2.2917 8.494743 2.775402 
1 1 1  -15   16   25 o   37.796   1.4191   14.801   0.7245   18.773   1.3916   10.488   1.5114   43.281   1.6077   32.311   2.3389 10.97004 2.838111 
1 1 1  -15   16   26 o   45.651   1.3566   20.442   0.8345   18.389   1.3763   23.605   2.1197   42.829   1.6067   48.474   2.1864 -5.644569 2.713274 
1 1 1  -15   16   27 o   36.033   1.5721   13.057   0.8010   12.798   1.5974   13.317   1.6067   35.673   2.2390   36.392   2.2074 -0.7192535 3.144162 
1 1 1  -15   16   28 o   21.269   2.2364   4.5732   0.6719   4.3039   1.2964   4.8630   1.3947   20.621   3.1434   21.916   3.1819 -1.295275 4.472705 
1 1 1  -15   16   29 o   72.278   1.3231   52.554   1.3459   51.643   2.8355   53.376   2.5620   71.660   1.9784   72.896   1.7573 -1.235649 2.646198 
1 1 1  -15   16   30 f   64.336   1.3831   41.757   1.2543   39.306   2.5651   44.102   2.4545   62.463   2.0533   66.209   1.8536 -3.745819 2.766219 
1 1 1  -15   16   31 o   38.927   1.5904   15.315   0.8755   15.252   1.7510   15.378   1.7510   38.846   2.2538   39.007   2.2445 -0.1617813 3.180807 
1 1 1  -15   16   32 o   29.134   2.0503   8.6593   0.8419   7.6124   1.6189   9.7935   1.7541   27.287   2.9665   30.981   2.8310 -3.693541 4.100567 
1 1 1  -15   16   33 o   35.519   1.6360   12.797   0.8209   13.634   1.6957   12.012   1.5913   36.643   2.3139   34.394   2.3133 2.248619 3.271924 
1 1 1  -15   16   34 o   50.104   1.5968   25.465   1.1287   23.750   2.1412   27.378   2.3869   48.340   2.2147   51.868   2.3010 -3.527897 3.193684 
1 1 1  -15   16   35 o   58.948   1.5905   35.260   1.2885   36.723   3.0228   34.173   2.2456   59.860   2.5249   58.036   1.9347 1.824123 3.180944 
1 1 1  -15   16   36 o   32.513   2.1269   10.831   0.9394   16.196   2.1873   6.7922   1.6466   39.562   2.7643   25.464   3.2332 14.09860 4.253853 
1 1 1  -15   16   37 o   37.180   2.0567   14.438   1.0752   16.125   2.1473   12.746   2.1535   39.454   2.7213   34.906   3.0847 4.548668 4.113472 
1 1 1  -15   16   38 o   48.758   1.6023   24.631   1.0793   23.338   2.4115   25.679   1.9538   47.405   2.5435   50.111   1.9495 -2.705357 3.204664 
1 1 1  -15   16   39 o   32.956   1.9494   11.449   0.9084   11.729   1.8401   11.176   1.7940   33.353   2.7586   32.559   2.7551 0.7935562 3.898728 
1 1 1  -15   16   40 o   28.781   2.3853   8.9990   0.9702   8.9180   1.8954   9.0839   1.9876   28.696   3.3025   28.866   3.4427 -0.1699677 4.770666 
1 1 1  -15   16   41 o   10.834   3.3626  -0.1539   1.0575   1.2687   1.9354  -1.8678   2.3316   12.193   4.9882   9.4756   4.5105 2.717548 6.725111 
1 1 1  -15   17    1 o   98.655   2.0848   97.376   4.1134   97.376   4.1134  ?   ?    98.655   2.0848  ?   ?       ?      ? 
1 1 1  -15   17    2 o  100.961   1.4254  102.067   2.0327   97.628   4.1042  106.423   4.0274   98.782   2.0774  103.139   1.9524 -4.356621 2.850872 
1 1 1  -15   17    3 o   57.008   1.1350   32.386   0.9119   36.102   1.9446   29.104   1.7172   60.076   1.6184   53.940   1.5918 6.135612 2.270058 
1 1 1  -15   17    4 o  122.184   1.5191  149.461   2.6227  143.106   5.2654  155.769   5.2255  119.593   2.2014  124.775   2.0940 -5.182358 3.038218 
1 1 1  -15   17    5 o   40.353   1.5805   17.991   0.6946   12.251   2.0613   20.908   1.0476   34.983   2.9461   45.722   1.1456 -10.73833 3.161018 
1 1 1  -15   17    6 o  179.168   2.2236  312.942   4.9106  350.076   14.524  293.975   7.4189  186.928   3.8850  171.407   2.1641 15.52118 4.447103 
1 1 1  -15   17    7 o  164.342   2.0298  265.168   4.1865  289.146   11.947  252.232   6.4451  169.908   3.5157  158.776   2.0296 11.13170 4.059509 
1 1 1  -15   17    8 o   40.547   2.0027   17.220   0.7759   14.958   2.9430   18.030   1.0537   38.638   3.8084   42.457   1.2409 -3.819309 4.005501 
1 1 1  -15   17    9 o  132.666   1.7436  178.802   3.0640  163.206   7.4957  189.585   5.1825  127.675   2.9354  137.656   1.8824 -9.980568 3.487154 
1 1 1  -15   17   10 o  229.389   2.2336  524.979   7.2121  563.469   15.547  491.676   13.452  237.189   3.2774  221.589   3.0354 15.60030 4.467134 
1 1 1  -15   17   11 o  119.591   1.9856   0.0000   0.0000  ?   ?   143.106   4.7493  ?   ?   119.591   1.9856      ?      ? 
1 1 1  -15   17   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   17   13 o   85.852   1.9275   65.986   1.9772  100.052   6.6324   51.517   2.8170   99.948   3.3179   71.756   1.9629 28.19232 3.855087 
1 1 1  -15   17   14 o   94.069   2.2468   0.0000   0.0000  ?   ?    88.560   4.2271  ?   ?    94.069   2.2468      ?      ? 
1 1 1  -15   17   15 o  129.481   1.6520  167.518   3.0184  175.774   6.3529  160.045   5.7508  132.512   2.3971  126.451   2.2739 6.061180 3.304064 
1 1 1  -15   17   16 o  253.920   2.6456  645.613   9.4747  666.458   19.968  626.792   18.030  257.790   3.8729  250.049   3.6052 7.741592 5.291214 
1 1 1  -15   17   17 o   26.954   1.8436   7.1763   0.6912   6.3498   1.2165   8.2637   1.6005   25.184   2.4153   28.724   2.7860 -3.539949 3.687217 
1 1 1  -15   17   18 o  104.621   1.5490  110.371   2.1458  113.449   3.5850  105.781   5.3453  106.476   1.6835  102.767   2.6007 3.709541 3.098013 
1 1 1  -15   17   19 o  111.244   1.6000  120.803   2.2496  112.776   3.4683  135.620   6.4020  106.156   1.6336  116.332   2.7516 -10.17567 3.200004 
1 1 1  -15   17   20 o   60.449   1.5652   36.973   1.3186   43.758   2.6173   30.084   2.6573   66.105   1.9797   54.794   2.4248 11.31131 3.130300 
1 1 1  -15   17   21 o   85.584   1.4731   73.273   1.7370   72.496   3.0597   74.293   4.0182   85.082   1.7981   86.087   2.3338 -1.004791 2.946138 
1 1 1  -15   17   22 o   91.166   1.5446   85.266   1.9245  109.142   3.8154   60.967   3.8830  104.379   1.8277   77.953   2.4906 26.42537 3.089251 
1 1 1  -15   17   23 o   43.745   1.4314   19.119   0.8772   18.337   1.6067   20.060   1.9323   42.771   1.8782   44.719   2.1605 -1.947807 2.862749 
1 1 1  -15   17   24 o   35.708   1.5772   12.158   0.7506   9.6491   1.1950   16.395   2.0183   31.020   1.9262   40.397   2.4981 -9.376738 3.154475 
1 1 1  -15   17   25 o   97.053   1.5799   94.401   2.1466   92.117   3.9383   97.137   4.7186   95.798   2.0555   98.307   2.3999 -2.508865 3.159872 
1 1 1  -15   17   26 o   84.346   1.5787   72.843   1.7976   80.087   3.1764   63.400   4.1411   89.346   1.7776   79.347   2.6095 9.999649 3.157409 
1 1 1  -15   17   27 o   80.498   1.4204   64.731   1.5435   63.037   2.6051   67.194   3.7878   79.274   1.6431   81.721   2.3175 -2.447510 2.840854 
1 1 1  -15   17   28 o  126.058   1.6384  160.133   2.9184  166.791   5.8153  153.425   5.8583  128.712   2.2590  123.404   2.3736 5.308258 3.276793 
1 1 1  -15   17   29 o   25.036   2.1470   6.3796   0.7478   8.1039   1.5729   4.8169   1.4254   28.302   2.7787   21.771   3.2737 6.530989 4.293984 
1 1 1  -15   17   30 o   21.691   2.1591   4.7377   0.6550   4.2025   1.1766   5.4098   1.4776   20.342   2.8920   23.039   3.2068 -2.697128 4.318229 
1 1 1  -15   17   31 o   64.509   1.4340   42.110   1.3014   44.178   2.5068   39.878   2.7064   66.199   1.8933   62.820   2.1541 3.379120 2.867930 
1 1 1  -15   17   32 f   64.677   1.4158   42.286   1.2947   40.762   2.5590   43.847   2.6204   63.493   2.0152   65.861   1.9894 -2.367531 2.831681 
1 1 1  -15   17   33 o   9.1528   2.7210  -0.0148   0.6167  -0.7404   1.1428   0.8356   1.3394   7.4180   3.3956   10.887   4.2527 -3.469460 5.442035 
1 1 1  -15   17   34 o   46.174   1.7184   21.791   1.1147   22.324   2.1105   21.194   2.3624   46.839   2.2529   45.509   2.5955 1.329681 3.436853 
1 1 1  -15   17   35 o   32.049   2.1182   10.607   0.9561   9.3204   1.7971   12.070   2.0429   29.980   2.9972   34.117   2.9939 -4.137831 4.236367 
1 1 1  -15   17   36 o   30.252   2.3902   9.7269   0.9917   10.288   1.7818   9.0225   2.2364   31.478   2.8302   29.025   3.8525 2.452742 4.780341 
1 1 1  -15   17   37 o   50.293   1.8330   26.054   1.2980   23.599   2.4207   28.892   2.7986   47.789   2.5327   52.797   2.6503 -5.007565 3.665933 
1 1 1  -15   17   38 o   42.204   1.8110   18.699   1.0642   15.852   2.1965   21.375   2.0644   38.881   2.8246   45.526   2.2672 -6.645233 3.621978 
1 1 1  -15   17   39 o   8.0393   2.6166  -0.7623   0.6888  -0.9185   1.3609  -0.6021   1.3947   7.7880   3.6200   8.2905   3.7791 -0.5024695 5.233207 
1 1 1  -15   17   40 o   36.882   2.1188   14.548   1.0855   14.423   1.9599   14.703   2.4330   36.970   2.6507   36.795   3.3062 0.1750031 4.237600 
1 1 1  -15   17   41 o   22.758   4.5767   7.0876   1.4593   5.4774   2.3562   9.7075   3.8339   20.332   5.6133   25.183   7.2303 -4.851038 9.153492 
1 1 1  -15   18    1 o   75.368   1.1655   56.527   1.2350   61.824   2.6911   52.034   2.2825   78.614   1.7116   72.123   1.5824 6.490875 2.330955 
1 1 1  -15   18    2 o  220.265   2.1530  485.516   6.7022  495.436   13.769  476.108   13.059  222.452   3.0948  218.078   2.9941 4.374283 4.306083 
1 1 1  -15   18    3 o  209.925   2.2069  436.776   6.4638  489.480   14.712  395.474   11.529  221.089   3.3271  198.761   2.9003 22.32832 4.413763 
1 1 1  -15   18    4 o  283.315   2.9212  805.116   10.643  801.567   28.339  807.250   17.043  282.670   5.0128  283.960   3.0010 -1.289551 5.842435 
1 1 1  -15   18    5 o   66.603   1.3785   44.762   1.0588   43.337   3.2932   45.438   1.5606   65.804   2.5023   67.402   1.1577 -1.597870 2.757088 
1 1 1  -15   18    6 o  369.555   4.1205  1339.99   17.851  1465.00   56.350  1282.03   26.127  381.372   7.3878  357.738   3.6517 23.63409 8.241009 
1 1 1  -15   18    7 o  100.674   1.7266   95.285   1.8359  116.278   6.8598   87.613   2.5068  107.757   3.1830   93.591   1.3392 14.16703 3.453224 
1 1 1  -15   18    8 o  125.575   1.8024  158.778   2.7393  154.887   7.9780  160.813   4.1718  124.363   3.2075  126.788   1.6452 -2.424873 3.604851 
1 1 1  -15   18    9 o  231.475   2.7386  529.198   7.6544  561.524   22.969  513.042   11.480  236.554   4.8550  226.397   2.5354 10.15680 5.477145 
1 1 1  -15   18   10 o   90.847   1.2932   82.436   1.6367   83.942   3.6587   81.217   2.9614   91.592   1.9973   90.102   1.6434 1.490082 2.586470 
1 1 1  -15   18   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   18   12 o   79.469   2.0094   54.944   1.8649   90.314   6.5833   40.965   2.6020   94.953   3.4666   63.985   2.0333 30.96789 4.018886 
1 1 1  -15   18   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   18   14 o   99.489   1.4251   99.522   1.9852   92.655   4.2056  105.661   3.7601   96.217   2.1855  102.762   1.8295 -6.544563 2.850160 
1 1 1  -15   18   15 o   59.485   1.1956   33.805   0.9626   46.691   2.4883   25.676   1.5698   68.310   1.8213   50.660   1.5493 17.64993 2.391188 
1 1 1  -15   18   16 o  175.309   1.8374  305.140   4.5163  345.557   10.045  272.127   8.2053  185.757   2.7039  164.861   2.4885 20.89545 3.674787 
1 1 1  -15   18   17 o   52.533   1.1261   27.411   0.8273   25.344   1.4930   29.980   1.8555   50.330   1.4832   54.736   1.6949 -4.405613 2.252264 
1 1 1  -15   18   18 o  240.527   2.8635  586.852   9.5599  643.670   17.879  521.561   20.546  253.290   3.5294  227.765   4.5102 25.52441 5.727017 
1 1 1  -15   18   19 o   34.482   1.5487   11.782   0.7279   11.130   1.2380   12.712   1.7664   33.344   1.8564   35.620   2.4795 -2.276348 3.097465 
1 1 1  -15   18   20 o   40.381   1.6699   0.0000   0.0000  ?   ?    16.325   1.3486  ?   ?    40.381   1.6699      ?      ? 
1 1 1  -15   18   21 o   69.967   1.2586   49.701   1.2217   58.534   2.3777   40.366   2.5129   76.462   1.5548   63.473   1.9795 12.98894 2.517142 
1 1 1  -15   18   22 o  110.358   1.6670  123.604   2.4782  130.575   4.2885  114.060   5.8706  114.152   1.8784  106.564   2.7545 7.588493 3.334018 
1 1 1  -15   18   23 o  142.350   1.9615  201.207   3.5561  194.206   5.5757  213.535   9.8181  139.159   2.0033  145.540   3.3730 -6.381332 3.923059 
1 1 1  -15   18   24 o   22.285   2.7712   5.9413   0.7212   7.9473   1.1735   2.7433   1.8708   28.141   2.0850   16.428   5.1351 11.71328 5.542302 
1 1 1  -15   18   25 o   47.543   1.4862   22.989   0.9812   27.292   1.9261   18.521   1.9999   52.158   1.8464   42.927   2.3294 9.230972 2.972424 
1 1 1  -15   18   26 o   30.179   2.0112   9.3720   0.7886   10.018   1.3087   8.3927   1.9845   31.576   2.0722   28.782   3.4475 2.794138 4.022356 
1 1 1  -15   18   27 o   25.451   2.3807   6.5453   0.8441   6.3836   1.5237   6.7461   1.8924   25.131   3.0315   25.771   3.6715 -0.6397285 4.761332 
1 1 1  -15   18   28 o   30.564   1.8458   9.8589   0.7236   11.419   1.2288   7.6247   1.7603   33.713   1.8224   27.415   3.2104 6.297836 3.691597 
1 1 1  -15   18   29 o   73.398   1.4404   53.892   1.4864   48.000   2.7433   60.859   3.2440   69.060   1.9862   77.736   2.0866 -8.676567 2.880735 
1 1 1  -15   18   30 o   74.562   1.4056   56.283   1.4724   50.534   3.0075   61.796   2.8846   70.774   2.1247   78.350   1.8408 -7.575874 2.811233 
1 1 1  -15   18   31 o   58.422   1.4485   34.578   1.1746   35.497   2.1350   33.454   2.6112   59.353   1.7986   57.491   2.2710 1.862423 2.896929 
1 1 1  -15   18   32 o   24.637   2.3784   6.2020   0.8170   5.6371   1.4561   6.9243   1.8616   23.427   3.1078   25.847   3.6012 -2.420437 4.756819 
1 1 1  -15   18   33 o   28.292   2.1785   8.4113   0.8379   6.9980   1.8524   9.5785   1.5299   25.935   3.5712   30.648   2.4958 -4.713116 4.356931 
1 1 1  -15   18   34 o   13.164   3.5630   1.3474   0.9599   2.0951   1.7695   0.4608   2.0982   14.330   5.0048   11.998   5.0727 2.331544 7.126033 
1 1 1  -15   18   35 o   53.861   1.5731   29.640   1.1922   34.115   2.4637   25.445   2.3101   57.848   2.1295   49.873   2.3160 7.974834 3.146223 
1 1 1  -15   18   36 o   10.664   3.2517   0.1644   0.8866   0.3901   1.6067  -0.1137   1.9784   10.553   4.4493   10.774   4.7432 -0.2209444 6.503413 
1 1 1  -15   18   37 o   25.628   2.7986   6.9882   0.9739   6.1809   1.6282   8.1899   2.4238   24.107   3.3770   27.150   4.4638 -3.043034 5.597229 
1 1 1  -15   18   38 o   35.700   2.0946   13.447   1.0572   13.913   2.1535   12.998   2.0767   36.305   2.9658   35.095   2.9587 1.210278 4.189247 
1 1 1  -15   18   39 o   43.447   2.0065   19.916   1.2297   17.922   2.4054   22.002   2.5160   41.153   2.9225   45.741   2.7502 -4.588146 4.013055 
1 1 1  -15   18   40 o   10.924   3.4061   0.0801   1.0466   0.7649   2.0306  -0.6482   2.1596   11.639   4.9584   10.210   4.6712 1.429733 6.812175 
1 1 1  -15   19    1 o  134.844   1.4960  181.428   2.8343  189.573   6.1471  174.459   5.2593  137.640   2.2330  132.048   1.9914 5.591812 2.992020 
1 1 1  -15   19    2 o  229.114   2.2036  525.202   7.1332  509.141   13.815  542.349   14.749  225.500   3.0631  232.728   3.1686 -7.227661 4.407173 
1 1 1  -15   19    3 o  126.203   1.5181  159.393   2.7087  154.635   5.4006  164.180   5.4344  124.313   2.1722  128.094   2.1212 -3.780975 3.036112 
1 1 1  -15   19    4 o   43.298   1.4682   16.104   0.5954   24.558   2.7249   13.741   0.7619   49.530   2.7507   37.066   1.0277 12.46384 2.936423 
1 1 1  -15   19    5 o   93.645   1.4693   86.391   1.6263   91.748   5.0350   83.835   2.4023   95.740   2.6295   91.550   1.3120 4.189056 2.938676 
1 1 1  -15   19    6 o   99.172   1.7782   99.746   1.9792   95.069   6.3498  101.864   2.8754   97.430   3.2587  100.913   1.4247 -3.483261 3.556479 
1 1 1  -15   19    7 o   18.945   2.8772   4.8269   0.5045   0.4209   2.4883   5.9474   0.6328   13.506   5.6063   24.384   1.2976 -10.87801 5.754495 
1 1 1  -15   19    8 o  124.497   1.8518  153.818   2.9720  160.583   8.0026  149.821   4.7278  126.626   3.1599  122.367   1.9318 4.259125 3.703633 
1 1 1  -15   19    9 o  195.726   2.3778  374.101   5.6199  414.253   17.086  354.422   8.3743  203.261   4.2031  188.191   2.2249 15.07045 4.755649 
1 1 1  -15   19   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   19   11 o  119.700   1.8302  141.602   2.9293  152.859   7.4312  134.277   4.8353  123.558   3.0072  115.842   2.0870 7.715302 3.660423 
1 1 1  -15   19   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   19   13 o  118.201   1.5539  140.326   2.5846  126.757   5.2378  153.545   5.1026  112.534   2.3272  123.868   2.0597 -11.33401 3.107754 
1 1 1  -15   19   14 o   87.850   1.3793   77.818   1.6891   70.462   3.6035   84.308   3.1795   83.906   2.1473   91.794   1.7319 -7.887802 2.758692 
1 1 1  -15   19   15 o   52.515   1.2644   27.397   0.9131   29.046   2.1535   26.183   1.5852   53.873   1.9987   51.157   1.5493 2.716110 2.528821 
1 1 1  -15   19   16 o   55.347   1.2675   30.514   0.9630   31.645   2.2671   29.679   1.6742   56.229   2.0160   54.464   1.5370 1.764774 2.535073 
1 1 1  -15   19   17 o  131.842   1.6497  176.525   2.9423  189.616   5.1610  159.163   6.8444  137.640   1.8748  126.043   2.7151 11.59702 3.299489 
1 1 1  -15   19   18 o   37.490   1.4927   14.062   0.7861   11.689   1.4991   16.678   1.6527   34.165   2.1939   40.814   2.0247 -6.649033 2.985431 
1 1 1  -15   19   19 o   59.669   2.2653   0.0000   0.0000  ?   ?    35.669   2.7034  ?   ?    59.669   2.2653      ?      ? 
1 1 1  -15   19   20 o   69.787   1.3162   48.198   1.2134   46.105   1.9753   51.533   3.1457   67.867   1.4553   71.707   2.1935 -3.839508 2.632320 
1 1 1  -15   19   21 f   84.528   1.4409   72.685   1.6665   79.949   3.0167   63.719   3.7233   89.346   1.6882   79.709   2.3355 9.637421 2.881795 
1 1 1  -15   19   22 o   39.598   1.3493   15.665   0.7461   19.787   1.6128   12.116   1.3885   44.434   1.8148   34.762   1.9972 9.671741 2.698612 
1 1 1  -15   19   23 o   63.156   1.4325   40.517   1.2567   47.942   2.4637   32.787   2.5651   69.159   1.7812   57.154   2.2441 12.00486 2.865056 
1 1 1  -15   19   24 o  101.456   1.6401  103.344   2.1682  103.096   3.5174  103.741   5.6525  101.403   1.7344  101.510   2.7842 -0.1068726 3.280225 
1 1 1  -15   19   25 o   92.101   1.6254   86.037   2.0050   89.460   3.4191   81.184   4.8476   94.428   1.8104   89.775   2.6999 4.653542 3.250702 
1 1 1  -15   19   26 o   61.417   1.6170   38.580   1.2841   40.689   2.1074   35.291   3.2870   63.688   1.6545   59.146   2.7787 4.541916 3.233975 
1 1 1  -15   19   27 o   98.931   1.6338   97.263   2.1381   92.599   3.4836  104.675   5.5357   96.028   1.8139  101.834   2.7180 -5.806068 3.267684 
1 1 1  -15   19   28 o   81.981   1.5858   66.126   1.7003   60.967   2.7095   74.818   4.5650   77.908   1.7389   86.054   2.6524 -8.145401 3.171603 
1 1 1  -15   19   29 o   33.308   2.2561   11.712   0.8873   12.601   1.3609   10.045   2.5498   35.382   1.9232   31.233   4.0818 4.148302 4.512143 
1 1 1  -15   19   30 o   30.584   2.0432   9.7530   0.8471   7.8428   1.8616   11.348   1.5544   27.673   3.3637   33.495   2.3204 -5.821980 4.086372 
1 1 1  -15   19   31 o   70.936   1.4864   50.989   1.4859   53.659   2.8969   48.178   3.0505   72.888   1.9872   68.984   2.2110 3.903809 2.972825 
1 1 1  -15   19   32 o   19.792   2.9724   4.3238   0.7859   4.9674   1.3394   3.4099   1.9016   21.998   3.0443   17.586   5.1061 4.411751 5.944770 
1 1 1  -15   19   33 o   39.749   1.6090   15.986   0.8968   17.215   1.9784   14.967   1.6404   41.100   2.4068   38.398   2.1361 2.701408 3.218009 
1 1 1  -15   19   34 o   45.942   1.8015   22.022   1.1121   24.088   1.9507   19.283   2.5866   48.707   2.0025   43.178   2.9953 5.529209 3.603049 
1 1 1  -15   19   35 o   10.667   2.9530  -0.2041   0.7035   2.5682   1.8463  -1.9108   1.1366   15.296   5.1226   6.0371   2.9394 9.259298 5.905996 
1 1 1  -15   19   36 o   35.320   2.0507   12.741   1.0074   16.285   2.3286   10.039   1.7756   39.550   2.9438   31.090   2.8556 8.460440 4.101315 
1 1 1  -15   19   37 o   36.253   2.0250   13.797   1.0156   13.541   2.2856   14.002   1.8278   35.745   3.1970   36.761   2.4861 -1.015377 4.049912 
1 1 1  -15   19   38 o   49.973   1.9049   26.228   1.3387   25.746   2.8262   26.662   2.5436   49.386   2.8614   50.560   2.5155 -1.173927 3.809874 
1 1 1  -15   19   39 o   10.116   3.2176  -0.5480   0.8790  -1.6558   1.4008   1.3179   2.3593   7.1549   3.4292   13.077   5.4455 -5.922464 6.435292 
1 1 1  -15   19   40 o   38.280   2.6398   15.272   1.3102   11.876   2.0152   21.581   3.7448   33.254   3.0301   43.307   4.3235 -10.05345 5.279607 
1 1 1  -15   20    1 o   81.723   1.1178   64.683   1.2541   85.546   3.0843   50.387   2.1135   92.473   1.6677   70.972   1.4890 21.50018 2.235666 
1 1 1  -15   20    2 o  153.656   1.5865  236.473   3.4429  250.875   6.8936  222.102   6.8782  158.337   2.1769  148.974   2.3085 9.362366 3.173014 
1 1 1  -15   20    3 o  109.566   1.8830  121.669   2.5246  115.304   7.1639  125.132   3.8984  107.294   3.3384  111.838   1.7429 -4.543854 3.766002 
1 1 1  -15   20    4 o  287.102   3.0837  820.340   10.854  847.008   31.571  806.369   16.540  290.412   5.4355  283.791   2.9140 6.620270 6.167402 
1 1 1  -15   20    5 o  130.665   1.7504  175.202   2.8591  155.692   7.6769  186.781   4.5558  124.689   3.0784  136.640   1.6671 -11.95023 3.500827 
1 1 1  -15   20    6 o   98.900   1.6237   97.047   1.8093  100.098   5.9228   95.705   2.6051   99.983   2.9619   97.816   1.3316 2.167267 3.247470 
1 1 1  -15   20    7 o   13.493   2.8566   1.5961   0.4847  -1.7510   2.7863   2.3009   0.5868   11.821   5.3758   15.165   1.9346 -3.343871 5.713269 
1 1 1  -15   20    8 o   40.955   1.6090   0.0000   0.0000  ?   ?    16.779   1.3179  ?   ?    40.955   1.6090      ?      ? 
1 1 1  -15   20    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   20   10 o  229.190   2.3121  524.673   7.4293  544.312   16.260  508.151   13.680  233.104   3.4877  225.275   3.0362 7.829086 4.624148 
1 1 1  -15   20   11 o  150.541   3.0712   0.0000   0.0000  ?   ?   226.953   9.2467  ?   ?   150.541   3.0712      ?      ? 
1 1 1  -15   20   12 o   48.447   1.3624   23.278   0.8494   24.321   2.2948   22.665   1.3486   49.293   2.3277   47.600   1.4166 1.693584 2.724863 
1 1 1  -15   20   13 o   98.901   1.7689   0.0000   0.0000  ?   ?    97.871   3.4990  ?   ?    98.901   1.7689      ?      ? 
1 1 1  -15   20   14 o   39.401   1.4823   14.628   0.7465   19.289   2.1750   12.193   1.1366   43.893   2.4776   34.909   1.6280 8.984074 2.964580 
1 1 1  -15   20   15 o  114.566   2.0593   0.0000   0.0000  ?   ?   131.371   4.7186  ?   ?   114.566   2.0593      ?      ? 
1 1 1  -15   20   16 o  134.417   1.6472  180.789   3.1176  183.226   6.6171  178.618   5.8952  135.264   2.4460  133.570   2.2068 1.693817 3.294351 
1 1 1  -15   20   17 o   36.814   1.4185   13.462   0.7292   12.454   1.3087   14.730   1.6466   35.273   1.8551   38.355   2.1465 -3.082241 2.837011 
1 1 1  -15   20   18 o  321.303   3.3334  1040.49   14.017  1042.84   22.896  1036.79   36.145  322.269   3.5522  320.338   5.6417 1.931335 6.666896 
1 1 1  -15   20   19 o   93.435   1.4103   87.660   1.8256   89.294   3.2901   85.623   4.1011   94.434   1.7420   92.436   2.2184 1.998657 2.820590 
1 1 1  -15   20   20 o   65.567   1.3082   43.169   1.1532   43.641   1.9569   42.492   2.8078   66.025   1.4819   65.110   2.1562 0.9150848 2.616361 
1 1 1  -15   20   21 o   65.906   1.4082   42.857   1.2421   40.096   2.0459   47.124   3.1611   63.272   1.6168   68.539   2.3060 -5.267010 2.816354 
1 1 1  -15   20   22 o   55.076   1.3861   30.461   1.0304   30.671   1.7572   30.164   2.4914   55.332   1.5879   54.821   2.2723 0.5106201 2.772122 
1 1 1  -15   20   23 o   90.889   1.4929   83.916   1.8763   92.891   3.4898   73.479   4.0581   96.252   1.8128   85.525   2.3725 10.72680 2.985798 
1 1 1  -15   20   24 o   52.926   1.3637   27.998   0.9485   27.611   1.5483   28.610   2.4484   52.493   1.4747   53.358   2.2943 -0.8643684 2.727404 
1 1 1  -15   20   25 o   47.716   1.6353   22.907   1.0034   22.926   1.6067   22.874   2.6726   47.808   1.6803   47.624   2.8060 0.1846046 3.270646 
1 1 1  -15   20   26 o   58.383   1.4271   34.315   1.1668   35.147   2.1780   33.356   2.5129   59.169   1.8405   57.597   2.1815 1.572601 2.854172 
1 1 1  -15   20   27 o   70.253   1.5484   51.185   1.4012   56.344   2.3316   43.417   3.5113   74.938   1.5557   65.569   2.6776 9.368881 3.096710 
1 1 1  -15   20   28 o   28.006   2.5367   7.8649   0.9373   7.3728   1.5176   8.6600   2.4515   26.986   2.8117   29.026   4.2229 -2.039103 5.073348 
1 1 1  -15   20   29 o   70.548   1.4800   50.181   1.4115   50.175   2.4084   50.190   3.4099   70.640   1.7047   70.455   2.4199 0.1848679 2.960093 
1 1 1  -15   20   30 o   35.502   2.3793   12.619   1.0402   11.901   1.5759   14.014   3.0597   34.291   2.2979   36.713   4.1670 -2.422318 4.758598 
1 1 1  -15   20   31 o   11.519   3.2780   0.5219   0.8617  -0.5253   1.7203   1.5729   1.7265   9.7440   4.3419   13.295   4.9120 -3.550638 6.555931 
1 1 1  -15   20   32 o   42.492   1.6341   18.340   0.9799   18.543   2.0429   18.152   1.8831   42.694   2.3925   42.290   2.2264 0.4033623 3.268180 
1 1 1  -15   20   33 o   32.099   1.8724   10.429   0.8331   14.011   1.8801   7.5786   1.4961   37.022   2.5391   27.176   2.7525 9.845869 3.744795 
1 1 1  -15   20   34 o   32.605   2.0508   10.936   0.9247   10.497   1.6312   11.511   2.1350   31.977   2.5506   33.234   3.2121 -1.257326 4.101642 
1 1 1  -15   20   35 o   35.490   1.9763   13.078   0.9821   10.565   1.8862   15.809   2.0490   31.850   2.9611   39.131   2.6182 -7.281096 3.952588 
1 1 1  -15   20   36 o   21.271   3.2716   5.1706   0.9403   5.5818   1.6128   4.5957   2.2548   22.920   3.5182   19.621   5.5169 3.299452 6.543221 
1 1 1  -15   20   37 o   26.783   2.2325   7.6564   0.8329   8.3343   1.5759   6.8966   1.7664   28.215   2.7928   25.352   3.4837 2.862709 4.464967 
1 1 1  -15   20   38 o   33.977   2.0139   12.231   0.9654   11.886   1.9845   12.558   1.8801   33.428   2.9683   34.526   2.7227 -1.097260 4.027886 
1 1 1  -15   20   39 o   34.437   2.3028   12.765   1.1073   12.098   2.0029   13.591   2.4760   33.650   2.9762   35.224   3.5147 -1.573822 4.605525 
1 1 1  -15   20   40 o   17.373   4.8185   4.2052   1.7027   3.6280   3.0689   4.9244   3.8246   16.540   6.4421   18.206   7.1674 -1.665928 9.637039 
1 1 1  -15   21    1 o  141.409   1.5186  200.113   3.0367  196.592   6.0611  203.649   6.0856  140.162   2.1622  142.657   2.1330 -2.494614 3.037180 
1 1 1  -15   21    2 o  109.391   1.2362  119.721   1.9123  117.618   3.8123  121.839   3.8369  108.426   1.7580  110.355   1.7384 -1.928963 2.472422 
1 1 1  -15   21    3 o  268.447   2.8772  714.053   9.4577  750.016   27.709  695.417   14.359  273.334   5.0688  263.560   2.7240 9.774353 5.754340 
1 1 1  -15   21    4 o  146.110   2.1910  205.850   3.3957  232.777   12.340  195.628   4.6848  152.382   4.0491  139.837   1.6751 12.54434 4.381921 
1 1 1  -15   21    5 o  212.443   2.4604  444.007   6.3420  478.166   18.985  426.872   9.5232  218.360   4.3472  206.526   2.3056 11.83334 4.920725 
1 1 1  -15   21    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   21    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   21    8 o  190.448   2.6289  350.143   5.5769  398.106   19.083  330.338   7.8797  199.205   4.7899  181.692   2.1684 17.51282 5.257828 
1 1 1  -15   21    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   21   10 o  140.208   1.5855  194.853   3.0810  213.068   7.1516  181.067   5.4129  145.899   2.4509  134.518   2.0120 11.38101 3.170923 
1 1 1  -15   21   11 o  112.264   1.4802  126.677   2.3212  119.728   5.0012  132.695   4.3315  109.370   2.2864  115.158   1.8807 -5.787346 2.960483 
1 1 1  -15   21   12 o  286.721   2.7232  819.434   10.919  881.304   24.401  769.326   19.762  296.402   4.1162  277.040   3.5667 19.36142 5.446466 
1 1 1  -15   21   13 o   52.073   1.2743   25.110   0.8197   34.443   2.5528   20.696   1.2073   58.662   2.1759   45.485   1.3271 13.17635 2.548688 
1 1 1  -15   21   14 o  157.804   1.7769  248.467   3.9417  263.212   8.5524  235.862   7.3114  162.121   2.6377  153.488   2.3817 8.633438 3.553871 
1 1 1  -15   21   15 o  105.610   1.4640  111.797   2.1670  109.676   4.6664  113.636   4.0458  104.665   2.2292  106.555   1.8985 -1.889793 2.928041 
1 1 1  -15   21   16 o  130.273   1.6159  168.252   2.9395  189.128   6.6693  151.800   5.2562  137.414   2.4267  123.131   2.1344 14.28311 3.231800 
1 1 1  -15   21   17 f  151.331   1.8490  233.350   3.7051  249.154   6.2822  210.628   9.0317  157.750   1.9912  144.913   3.1162 12.83638 3.698081 
1 1 1  -15   21   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   21   19 o  116.905   1.6388  138.332   2.5615  144.098   4.3592  130.115   6.2116  119.946   1.8171  113.864   2.7276 6.081734 3.277501 
1 1 1  -15   21   20 o   67.903   1.3053   46.106   1.1794   45.757   1.9599   46.633   2.9614   67.605   1.4495   68.200   2.1711 -0.5950317 2.610531 
1 1 1  -15   21   21 o   82.479   1.4103   68.104   1.5940   67.461   2.7771   68.969   3.7417   82.055   1.6922   82.904   2.2566 -0.8493805 2.820645 
1 1 1  -15   21   22 o  109.744   1.6485  119.541   2.3458  115.221   3.7448  126.784   6.2792  107.219   1.7463  112.270   2.7965 -5.051125 3.296943 
1 1 1  -15   21   23 o   70.873   1.4866   51.333   1.4305   56.752   2.5590   44.464   3.2440   75.238   1.7006   66.508   2.4388 8.730591 2.973189 
1 1 1  -15   21   24 f   20.200   2.5062   3.9675   0.6417   3.2287   0.9953   5.3084   1.8063   17.899   2.7803   22.500   4.1707 -4.600191 5.012489 
1 1 1  -15   21   25 f   65.810   1.5482   43.546   1.3189   43.549   2.1258   43.542   3.4744   65.894   1.6131   65.726   2.6431 0.1681976 3.096474 
1 1 1  -15   21   26 o   55.418   1.4833   30.776   1.0940   30.361   1.8155   31.405   2.7525   55.007   1.6503   55.829   2.4651 -0.8221130 2.966516 
1 1 1  -15   21   27 o   66.421   1.5433   44.919   1.4219   49.911   2.6726   39.245   3.0382   70.464   1.8965   62.378   2.4353 8.086014 3.086633 
1 1 1  -15   21   28 o   10.167   3.0469  -0.1067   0.7650   0.7711   1.1827  -1.7142   2.1658   10.443   4.0133   9.8911   4.5857 0.5518579 6.093869 
1 1 1  -15   21   29 o   32.372   2.3195   11.506   0.8930   13.514   1.4346   8.1961   2.3654   36.618   1.9589   28.125   4.2052 8.492380 4.639045 
1 1 1  -15   21   30 o   31.015   2.6607   10.655   0.9909   12.626   1.6589   7.7322   2.4607   35.299   2.3498   26.732   4.7745 8.566216 5.321384 
1 1 1  -15   21   31 o   23.026   2.6089   5.5101   0.7793   5.2132   1.2872   5.9658   1.9753   22.575   2.8508   23.476   4.3702 -0.9003239 5.217808 
1 1 1  -15   21   32 o   29.273   2.2313   8.8503   0.9220   8.5279   1.8801   9.1607   1.8094   28.715   3.2737   29.831   3.0327 -1.116514 4.462588 
1 1 1  -15   21   33 o   38.476   1.7700   15.140   0.9630   15.378   1.9384   14.905   1.9139   38.777   2.4994   38.174   2.5068 0.6036072 3.539919 
1 1 1  -15   21   34 o   32.609   2.2672   11.081   1.0423   9.8058   1.9937   12.478   2.1842   30.626   3.2550   34.593   3.1570 -3.967083 4.534464 
1 1 1  -15   21   35 o   41.411   1.7254   17.620   0.9940   17.455   1.7971   17.824   2.2241   41.313   2.1750   41.509   2.6791 -0.1963997 3.450797 
1 1 1  -15   21   36 o   25.071   2.8823   7.0450   0.9622   7.9903   1.7818   5.9351   2.0920   27.482   3.2417   22.659   4.7668 4.823463 5.764589 
1 1 1  -15   21   37 o   14.282   3.3091   2.2892   0.7908   2.9245   1.5544   1.6312   1.6097   15.828   4.6234   12.736   4.7356 3.091495 6.618270 
1 1 1  -15   21   38 o   12.013   3.4757   0.8665   0.9771   2.0214   2.0029  -0.2335   1.9077   13.830   5.2493   10.197   4.5571 3.633067 6.951447 
1 1 1  -15   21   39 o   27.033   2.9790   8.3829   1.0847   5.9658   2.0214   11.182   2.3409   22.287   4.6833   31.779   3.6830 -9.491735 5.958028 
1 1 1  -15   21   40 o   20.573   5.0194   6.4008   1.7409   4.1994   2.9829   9.4863   4.1810   17.221   6.4378   23.925   7.7028 -6.703657 10.03881 
1 1 1  -15   22    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   22    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   22    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   22    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   22    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   22    6 o   77.364   2.8192   53.036   2.0791   75.196   9.1423   46.513   2.6911   86.546   5.2817   68.182   1.9735 18.36420 5.638371 
1 1 1  -15   22    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   22    8 o   44.391   1.5709   0.0000   0.0000  ?   ?    19.713   1.3947  ?   ?    44.391   1.5709      ?      ? 
1 1 1  -15   22    9 o   53.801   1.9653   28.361   0.8901   30.103   4.1441   27.885   1.1336   54.800   3.7811   52.801   1.0734 1.999630 3.930532 
1 1 1  -15   22   10 o  104.886   1.3356  109.303   1.8884  114.441   4.6633  105.806   3.1734  106.932   2.1805  102.840   1.5429 4.091652 2.671148 
1 1 1  -15   22   11 f  167.767   1.8157  276.750   4.1928  320.612   10.079  245.508   7.1793  178.923   2.8166  156.610   2.2921 22.31364 3.631398 
1 1 1  -15   22   12 f   62.854   1.1188   40.185   0.9691   33.436   2.0705   46.123   1.8217   57.806   1.7909   67.902   1.3414 -10.09649 2.237602 
1 1 1  -15   22   13 o  187.133   1.9581  348.775   5.1368  376.762   11.357  325.663   9.3788  193.931   2.9282  180.335   2.6004 13.59633 3.916135 
1 1 1  -15   22   14 o  146.238   1.7120  213.254   3.5190  228.265   7.6554  200.485   6.5126  150.971   2.5354  141.505   2.3012 9.465897 3.423996 
1 1 1  -15   22   15 o   40.885   1.3284   14.867   0.6809   24.865   2.1412   10.205   0.9984   49.834   2.1483   31.935   1.5632 17.89884 2.656829 
1 1 1  -15   22   16 o   98.225   3.0462   96.749   5.9843   96.749   5.9843  ?   ?    98.225   3.0462  ?   ?       ?      ? 
1 1 1  -15   22   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   22   18 o  112.451   1.6101  128.398   2.4059  135.254   4.0765  118.524   5.8706  116.216   1.7539  108.686   2.7007 7.530510 3.220236 
1 1 1  -15   22   19 o  103.660   1.4901  108.177   2.0528  110.079   3.4345  105.351   5.1026  104.845   1.6379  102.475   2.4897 2.370323 2.980138 
1 1 1  -15   22   20 o   99.287   1.4928   99.570   2.0230  103.723   3.5604   94.105   4.6848  101.746   1.7497   96.828   2.4191 4.917580 2.985552 
1 1 1  -15   22   21 o   36.687   1.4736   13.625   0.7487   14.681   1.3793   12.371   1.6374   38.271   1.8020   35.104   2.3322 3.167553 2.947299 
1 1 1  -15   22   22 f   57.216   1.2935   33.776   0.9882   38.566   1.7480   27.547   2.2733   62.050   1.4085   52.383   2.1699 9.667732 2.586940 
1 1 1  -15   22   23 o   53.010   1.3254   28.249   0.9907   30.683   1.9784   25.808   1.9845   55.309   1.7885   50.710   1.9567 4.598980 2.650900 
1 1 1  -15   22   24 o   13.224   3.2648   1.5857   0.7329   1.6865   1.2319   1.4377   1.8094   13.008   4.1804   13.440   5.0161 -0.4326820 6.529696 
1 1 1  -15   22   25 o   15.840   3.3848   2.5434   0.8016   2.0982   1.3793   3.1611   1.9139   14.305   4.3968   17.374   5.1473 -3.068413 6.769526 
1 1 1  -15   22   26 o   89.962   1.5899   83.903   1.9034   95.723   3.3515   68.367   4.4052   97.642   1.7162   82.283   2.6769 15.35934 3.179819 
1 1 1  -15   22   27 o   86.162   1.7122   73.627   1.8886   69.980   2.9645   80.029   5.2040   83.451   1.7762   88.873   2.9277 -5.421890 3.424394 
1 1 1  -15   22   28 o   33.970   1.8050   11.693   0.8376   11.772   1.4592   11.588   1.9661   34.165   2.1355   33.774   2.9106 0.3906288 3.609995 
1 1 1  -15   22   29 f   23.219   2.4068   5.6410   0.7110   5.7723   1.1766   5.4405   1.7971   23.863   2.4652   22.575   4.1344 1.288750 4.813593 
1 1 1  -15   22   30 o   27.707   2.7792   7.5805   1.0086   6.1870   1.5759   10.058   2.8017   24.538   3.2112   30.877   4.5369 -6.338457 5.558337 
1 1 1  -15   22   31 f   20.943   3.2909   5.0393   0.8123   5.6678   1.1796   3.6495   2.6081   23.593   2.5000   18.293   6.0884 5.299625 6.581727 
1 1 1  -15   22   32 o   39.397   2.5145   16.895   1.2392   19.212   2.0459   13.336   3.1427   43.429   2.3555   35.364   4.4432 8.064655 5.028993 
1 1 1  -15   22   33 o   22.832   3.4780   5.0738   0.9683   2.8570   1.4039   10.002   3.1212   16.049   4.2900   29.615   5.4756 -13.56638 6.955986 
1 1 1  -15   22   34 o   44.613   1.6884   20.491   1.0589   18.281   2.1412   22.653   2.0951   42.151   2.5399   47.075   2.2253 -4.923859 3.376828 
1 1 1  -15   22   35 o   21.767   3.0915   5.3190   0.9308   6.6632   1.8555   3.9659   1.8678   25.009   3.7097   18.525   4.9465 6.483341 6.183023 
1 1 1  -15   22   36 o   22.703   3.2111   5.9489   0.9660   6.4235   1.6650   5.2931   2.3009   24.532   3.3936   20.874   5.4523 3.658079 6.422149 
1 1 1  -15   22   37 o   14.440   2.7183   1.4519   0.8098   5.3023   1.7203  -1.9722   1.5299   21.559   4.1374   7.3206   3.5267 14.23816 5.436560 
1 1 1  -15   22   38 o   26.950   2.8304   8.1359   1.0436   6.5925   1.9907   9.8365   2.1934   23.912   4.3208   29.988   3.6571 -6.076180 5.660738 
1 1 1  -15   22   39 o   23.057   3.3156   6.1771   1.0136   4.7124   1.6988   8.3435   2.5129   19.940   4.3789   26.175   4.9797 -6.234957 6.631170 
1 1 1  -15   23    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   23    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   23    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   23    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   23    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   23    6 o  199.620   2.3699   0.0000   0.0000  ?   ?   398.834   9.4618  ?   ?   199.620   2.3699      ?      ? 
1 1 1  -15   23    7 o  146.825   2.0314  206.117   3.2600  240.602   11.520  192.507   4.5466  154.935   3.7177  138.716   1.6388 16.21922 4.062865 
1 1 1  -15   23    8 o  217.968   2.7966  478.327   7.0413  471.100   21.959  481.738   10.365  216.558   5.0699  219.378   2.3623 -2.819321 5.593277 
1 1 1  -15   23    9 o  124.678   2.0011  148.447   2.6239  172.837   9.7198  139.429   3.5942  131.302   3.7013  118.055   1.5223 13.24718 4.002132 
1 1 1  -15   23   10 o   91.272   1.2201   82.274   1.4678   88.369   3.8277   78.483   2.3808   93.968   2.0367   88.576   1.3439 5.392143 2.440156 
1 1 1  -15   23   11 o  171.620   1.8092  295.249   4.3380  291.115   9.4863  298.733   7.9933  170.491   2.7821  172.748   2.3136 -2.257034 3.618360 
1 1 1  -15   23   12 f  119.352   1.5740  141.898   2.5874  147.849   6.0426  137.441   4.5251  121.514   2.4864  117.189   1.9307 4.324715 3.147950 
1 1 1  -15   23   13 o  144.122   1.6460  203.500   3.2298  236.833   8.0148  181.002   5.4098  153.771   2.6061  134.473   2.0115 19.29774 3.292084 
1 1 1  -15   23   14 o  124.954   1.5711  155.364   2.7532  169.700   6.0887  143.530   5.0258  130.175   2.3387  119.734   2.0987 10.44061 3.142297 
1 1 1  -15   23   15 o   75.741   1.7400   0.0000   0.0000  ?   ?    57.419   2.6358  ?   ?    75.741   1.7400      ?      ? 
1 1 1  -15   23   16 o  110.636   2.5004   0.0000   0.0000  ?   ?   122.674   5.5327  ?   ?   110.636   2.5004      ?      ? 
1 1 1  -15   23   17 o  109.117   1.6981  119.658   2.6076  135.629   5.2931  104.150   5.1395  116.325   2.2751  101.909   2.5216 14.41607 3.396245 
1 1 1  -15   23   18 o  104.781   1.6817  110.395   2.4697  114.091   4.6418  106.193   5.2777  106.685   2.1755  102.878   2.5650 3.807167 3.363339 
1 1 1  -15   23   19 o   94.978   1.4266   90.859   1.8448   93.232   3.2133   87.659   4.3315   96.478   1.6653   93.478   2.3169 2.999290 2.853258 
1 1 1  -15   23   20 o   50.629   1.3729   25.611   0.9535   25.077   1.6589   26.333   2.2426   50.028   1.6579   51.229   2.1888 -1.201111 2.745800 
1 1 1  -15   23   21 o   67.658   1.4246   47.298   1.2867   54.334   2.2825   38.206   2.9491   73.643   1.5497   61.674   2.3909 11.96896 2.849202 
1 1 1  -15   23   22 o   36.460   1.6074   13.518   0.7848   14.263   1.3455   12.475   1.8831   37.713   1.7839   35.208   2.6743 2.505222 3.214705 
1 1 1  -15   23   23 f   41.548   1.6065   17.764   0.8874   19.627   1.5360   15.216   2.1012   44.234   1.7362   38.862   2.7035 5.372002 3.212957 
1 1 1  -15   23   24 o   52.974   1.5931   27.843   1.0966   26.637   1.7510   29.863   2.9338   51.526   1.6992   54.422   2.6954 -2.895248 3.186267 
1 1 1  -15   23   25 o   67.219   1.6219   46.239   1.4392   49.269   2.4299   41.838   3.5297   70.059   1.7342   64.379   2.7414 5.680695 3.243856 
1 1 1  -15   23   26 o   58.919   1.4772   34.164   1.1686   30.941   1.9200   39.177   2.9860   55.505   1.7296   62.333   2.3952 -6.828472 2.954382 
1 1 1  -15   23   27 o   53.084   1.6509   29.351   1.1479   33.088   1.9692   24.127   2.7525   57.378   1.7159   48.789   2.8208 8.589447 3.301753 
1 1 1  -15   23   28 o   36.717   1.8823   13.432   0.9081   12.598   1.4623   14.798   2.3962   35.342   2.0687   38.091   3.1453 -2.748768 3.764637 
1 1 1  -15   23   29 o   17.650   3.7577   3.0015   0.9144   1.8155   1.3670   5.3975   2.7617   13.382   4.4079   21.918   6.0870 -8.535799 7.515412 
1 1 1  -15   23   30 o   50.629   1.8331   26.464   1.2279   27.906   2.0736   24.370   3.0106   52.540   1.9734   48.717   3.0898 3.822277 3.666219 
1 1 1  -15   23   31 o   51.265   1.9175   26.870   1.1888   26.846   1.8063   26.917   3.4775   51.567   1.7515   50.963   3.4118 0.6038818 3.835096 
1 1 1  -15   23   32 o   37.079   2.6570   15.561   1.1786   18.874   1.9446   10.463   2.9921   43.058   2.2581   31.100   4.8105 11.95817 5.314067 
1 1 1  -15   23   33 o   20.333   3.5426   4.9499   0.9822   6.0580   1.4500   2.6235   3.0443   24.162   3.0005   16.503   6.4186 7.658991 7.085285 
1 1 1  -15   23   34 o   43.729   2.4733   21.227   1.3097   23.992   2.1043   16.669   3.4683   48.437   2.1722   39.021   4.4442 9.416286 4.946651 
1 1 1  -15   23   35 o   10.847   3.4254   0.0072   0.8463   0.4639   1.1428  -1.2964   3.2625   9.3848   3.8352   12.309   5.6767 -2.924583 6.850790 
1 1 1  -15   23   36 o   17.940   3.1923   3.7212   0.7976   3.6035   1.4131   3.8738   1.8309   17.816   4.0556   18.064   4.9311 -0.2476826 6.384683 
1 1 1  -15   23   37 o   8.1067   2.6435  -0.7948   0.7049  -1.0783   1.3916  -0.5038   1.4285   7.6986   3.6062   8.5147   3.8661 -0.8160653 5.286916 
1 1 1  -15   23   38 o   19.010   3.3893   4.5276   0.9668   5.6801   1.5913   2.7433   2.4637   22.786   3.4918   15.233   5.8102 7.553721 6.778689 
1 1 1  -15   23   39 o   24.568   4.6222   8.5263   1.6466   7.7414   3.4406   9.2467   3.1580   22.896   6.9257   26.240   6.1234 -3.343985 9.244493 
1 1 1  -15   24    1 o  170.696   1.6112  291.663   3.8883  300.718   7.7998  282.661   7.7537  173.340   2.2499  168.052   2.3069 5.288437 3.222399 
1 1 1  -15   24    2 o  165.986   2.0730  263.629   3.6841  305.870   13.336  247.505   5.0903  174.682   3.8171  157.289   1.6181 17.39326 4.145903 
1 1 1  -15   24    3 o   92.311   2.0705   84.355   2.6741   98.977   6.0303   72.705   4.8046   99.411   3.0330   85.211   2.8192 14.20013 4.140938 
1 1 1  -15   24    4 o   62.299   2.0775   38.327   1.7813   34.996   3.0659   42.947   4.2516   59.124   2.5927   65.475   3.2468 -6.351212 4.154969 
1 1 1  -15   24    5 o  134.672   2.4062  181.282   4.5648  173.113   8.5832  190.562   9.7505  131.451   3.2648  137.894   3.5355 -6.443680 4.812346 
1 1 1  -15   24    6 o  150.268   2.8168  225.532   5.9393  239.069   13.016  214.171   10.924  154.373   4.2158  146.163   3.7369 8.209976 5.633616 
1 1 1  -15   24    7 o  138.722   2.0162  193.068   3.0015  191.917   10.334  193.539   4.2301  138.356   3.7346  139.089   1.5207 -0.7323914 4.032359 
1 1 1  -15   24    8 o   94.342   1.8244   88.646   1.6941   90.108   6.5219   88.133   2.2886   94.819   3.4391   93.866   1.2191 0.9534912 3.648780 
1 1 1  -15   24    9 f  134.475   2.0422  177.870   2.9519  188.999   10.356  173.433   4.1288  137.288   3.7715  131.663   1.5679 5.625122 4.084471 
1 1 1  -15   24   10 o   83.751   1.1794   70.329   1.2986   69.507   3.3147   70.859   2.1350   83.338   1.9887   84.164   1.2684 -0.8263474 2.358762 
1 1 1  -15   24   11 o   76.101   1.3300   58.954   1.3430   53.013   3.2563   63.123   2.2856   72.771   2.2374   79.432   1.4387 -6.661682 2.660021 
1 1 1  -15   24   12 o  103.238   1.3318  107.204   1.9076  101.788   4.2209  111.670   3.4806  100.837   2.0930  105.640   1.6474 -4.802994 2.663517 
1 1 1  -15   24   13 o  109.608   1.4329  120.368   2.2185  115.522   4.4820  125.116   4.3930  107.419   2.0863  111.798   1.9647 -4.378868 2.865741 
1 1 1  -15   24   14 o   32.774   2.0914   10.589   0.7755   11.250   2.5467   10.300   1.1151   33.468   3.8046   32.080   1.7381 1.388588 4.182815 
1 1 1  -15   24   15 o   53.885   1.9041   0.0000   0.0000  ?   ?    29.073   2.0521  ?   ?    53.885   1.9041      ?      ? 
1 1 1  -15   24   16 o  198.450   2.2262  391.621   6.1396  432.261   14.147  360.459   10.847  207.382   3.4108  189.518   2.8618 17.86333 4.452313 
1 1 1  -15   24   17 o   96.304   1.4084   92.186   1.9005  102.903   4.2363   83.466   3.4468  101.330   2.0903   91.278   1.8881 10.05179 2.816785 
1 1 1  -15   24   18 o   45.692   1.1787   21.120   0.7391   22.521   1.3271   19.360   1.6681   47.430   1.3990   43.955   1.8975 3.474911 2.357495 
1 1 1  -15   24   19 o   68.636   1.1534   47.654   1.0984   51.978   2.0459   42.642   2.3716   72.046   1.4199   65.227   1.8179 6.818970 2.306737 
1 1 1  -15   24   20 o   47.567   1.3456   23.640   0.8388   27.872   1.4715   18.030   1.9507   52.756   1.3946   42.377   2.3016 10.37838 2.691155 
1 1 1  -15   24   21 o   21.571   2.0632   4.4754   0.6036   3.2778   0.9892   6.3498   1.5483   18.046   2.7407   25.096   3.0848 -7.049536 4.126399 
1 1 1  -15   24   22 o   23.011   2.3952   5.8313   0.6709   7.2284   1.1551   3.8953   1.6005   26.826   2.1529   19.197   4.2792 7.628656 4.790304 
1 1 1  -15   24   23 o   84.501   1.4976   72.462   1.7416   77.503   3.1519   66.235   3.8922   87.878   1.7933   81.124   2.3989 6.753708 2.995133 
1 1 1  -15   24   24 o   45.085   1.5571   20.298   0.9713   19.286   1.7080   21.633   2.2518   43.819   1.9490   46.352   2.4290 -2.533134 3.114248 
1 1 1  -15   24   25 o   19.987   2.9707   4.2581   0.7821   4.6387   1.3056   3.6895   1.9507   21.401   3.0504   18.574   5.0985 2.826040 5.941334 
1 1 1  -15   24   26 o   37.521   1.8950   13.998   0.9422   13.117   1.5329   15.403   2.4453   36.092   2.1237   38.950   3.1391 -2.857880 3.789937 
1 1 1  -15   24   27 o   71.537   1.5859   51.206   1.4665   49.816   2.3409   53.539   3.9260   70.399   1.6626   72.676   2.7010 -2.277946 3.171700 
1 1 1  -15   24   28 o   44.319   1.9414   19.982   1.1078   20.017   1.7787   19.925   2.9368   44.543   1.9966   44.095   3.3301 0.4477348 3.882791 
1 1 1  -15   24   29 o   18.482   3.2362   3.7688   0.9757   5.8675   1.5913   0.4424   2.5221   23.877   3.3323   13.086   5.5486 10.79054 6.472361 
1 1 1  -15   24   30 o   22.869   3.2712   5.6105   0.9450   5.4989   1.4930   5.8030   2.5743   23.105   3.2309   22.634   5.6889 0.4710274 6.542402 
1 1 1  -15   24   31 o   20.559   3.7485   4.6085   1.0539   3.6127   1.7388   6.1409   2.6757   18.015   4.7555   23.103   5.7957 -5.087648 7.496981 
1 1 1  -15   24   32 o   31.633   2.5690   10.177   1.0730   8.9702   1.7172   12.187   2.8600   29.481   2.9124   33.784   4.2328 -4.302547 5.137996 
1 1 1  -15   24   33 o   10.328   3.1449  -0.4236   0.9093   1.0445   1.6159  -2.3132   2.0797   11.793   4.6536   8.8638   4.2314 2.929111 6.289765 
1 1 1  -15   24   34 o   22.416   3.3142   5.4807   0.9581   4.5711   1.5360   6.9888   2.5467   20.376   3.9085   24.457   5.3534 -4.080402 6.628429 
1 1 1  -15   24   35 o   28.573   2.5844   8.7035   0.9992   8.3159   1.6927   9.2621   2.4392   28.126   3.0090   29.019   4.2026 -0.8929272 5.168804 
1 1 1  -15   24   36 o   14.568   3.3665   1.6787   0.7952  -0.1536   1.1858   5.4098   2.4146   8.2965   3.6603   20.840   5.6512 -12.54394 6.733009 
1 1 1  -15   24   37 o   42.955   2.0066   18.787   1.0941   16.905   1.6865   22.263   3.1150   40.520   2.0811   45.391   3.4313 -4.870628 4.013109 
1 1 1  -15   24   38 o   21.613   3.7132   6.2985   1.1430   7.7169   1.7019   3.3976   3.4806   26.728   3.1837   16.498   6.7094 10.23042 7.426431 
1 1 1  -15   24   39 o   12.498   4.0982  -0.3911   1.7275  -0.0891   3.1119  -0.7680   3.8830   12.253   5.6067   12.742   5.9786 -0.4888067 8.196307 
1 1 1  -15   25    1 o   70.187   1.6438   39.222   0.7988   67.252   5.2224   34.161   0.9431   81.931   3.1871   58.444   0.8068 23.48737 3.287618 
1 1 1  -15   25    2 o   59.470   2.2317   35.373   1.8721   39.466   3.9107   31.614   3.5912   62.766   3.1153   56.174   3.1965 6.592438 4.463455 
1 1 1  -15   25    3 o  207.414   3.0170  430.904   8.8303  451.581   18.579  412.176   16.828  212.129   4.3793  202.699   4.1511 9.430023 6.034032 
1 1 1  -15   25    4 o  153.932   2.6984  235.508   5.8272  278.200   12.872  200.193   10.648  166.562   3.8639  141.303   3.7676 25.25905 5.396757 
1 1 1  -15   25    5 o  175.382   2.9757  306.761   7.3172  333.530   16.186  284.676   13.354  182.290   4.4397  168.474   3.9632 13.81554 5.951318 
1 1 1  -15   25    6 o  290.301   4.1713  848.394   17.124  858.574   34.201  838.185   34.296  292.060   5.8551  288.543   5.9429 3.517029 8.342672 
1 1 1  -15   25    7 f   81.271   2.2706   66.167   2.6084   65.397   5.1026   66.973   5.3361   80.790   3.1579   81.752   3.2636 -0.9622574 4.541300 
1 1 1  -15   25    8 o  127.499   1.7832  165.524   2.5316  155.790   8.1715  169.894   3.6680  124.682   3.2770  130.317   1.4073 -5.635742 3.566365 
1 1 1  -15   25    9 o   72.695   1.1177   0.0000   0.0000  ?   ?    52.860   1.6251  ?   ?    72.695   1.1177      ?      ? 
1 1 1  -15   25   10 o  114.586   1.3937  131.939   2.1499  128.505   5.2009  134.360   3.6649  113.291   2.2954  115.881   1.5813 -2.589005 2.787339 
1 1 1  -15   25   11 o  151.537   1.7134  230.444   3.6414  223.408   7.7814  236.633   6.8444  149.341   2.6052  153.733   2.2261 -4.392014 3.426752 
1 1 1  -15   25   12 o  148.393   1.7342  219.768   3.5525  226.861   8.2176  214.367   6.2577  150.464   2.7307  146.321   2.1383 4.143814 3.468350 
1 1 1  -15   25   13 o  176.291   1.9312  307.919   4.7283  344.598   10.955  280.065   8.3190  185.388   2.9545  167.194   2.4878 18.19373 3.862454 
1 1 1  -15   25   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   25   15 o   21.290   2.0969   4.0281   0.5479   7.9964   1.7019   2.1443   0.8079   28.222   3.0152   14.359   2.9149 13.86314 4.193811 
1 1 1  -15   25   16 o  100.572   1.5047  100.873   2.1025  105.969   4.7892   96.885   3.7478  102.802   2.3293   98.341   1.9055 4.461189 3.009463 
1 1 1  -15   25   17 o   32.632   1.7324   10.793   0.7515   10.135   1.8432   11.247   1.2687   31.761   2.9017   33.503   1.8935 -1.741901 3.464836 
1 1 1  -15   25   18 o   95.209   1.4329   91.554   1.8850   96.617   3.4222   85.346   4.1963   98.194   1.7426   92.223   2.2751 5.971191 2.865779 
1 1 1  -15   25   19 o  122.588   1.7561  152.443   2.8751  158.939   4.8875  143.161   6.9827  125.898   1.9411  119.278   2.9271 6.620338 3.512182 
1 1 1  -15   25   20 o   88.206   1.3852   78.204   1.6428   78.889   2.7863   77.221   4.0028   88.728   1.5701   87.685   2.2825 1.043488 2.770411 
1 1 1  -15   25   21 o   85.568   1.4951   74.769   1.7433   82.680   3.1396   64.893   3.9199   90.802   1.7288   80.333   2.4397 10.46851 2.990177 
1 1 1  -15   25   22 o   8.8077   2.7098  -0.3110   0.6033  -0.8264   1.0015   0.4700   1.5176   6.7722   3.1315   10.843   4.4234 -4.070890 5.419666 
1 1 1  -15   25   23 o   15.359   3.2927   2.4137   0.7599   2.3194   1.3117   2.5436   1.8063   14.879   4.2157   15.839   5.0593 -0.9604044 6.585478 
1 1 1  -15   25   24 f   47.592   1.5461   23.377   0.9897   26.643   1.7695   19.231   2.2456   51.518   1.7173   43.665   2.5714 7.853241 3.092149 
1 1 1  -15   25   25 f   38.208   1.8686   14.493   0.9279   13.686   1.4776   15.855   2.4945   36.886   2.0030   39.530   3.1552 -2.643936 3.737267 
1 1 1  -15   25   26 o   71.029   1.6026   50.918   1.5676   51.014   2.7709   50.792   3.6096   71.189   1.9462   70.869   2.5467 0.3198547 3.205166 
1 1 1  -15   25   27 o   47.584   1.6620   22.949   1.0118   23.108   1.6159   22.684   2.7064   47.932   1.6856   47.236   2.8648 0.6967659 3.323908 
1 1 1  -15   25   28 f   30.473   2.3736   9.2165   0.9379   8.2330   1.4715   10.946   2.5866   28.468   2.5844   32.478   3.9821 -4.009968 4.747243 
1 1 1  -15   25   29 o   29.798   2.1713   9.2427   0.8952   11.108   1.7572   7.3052   1.8248   33.003   2.6622   26.592   3.4310 6.410126 4.342684 
1 1 1  -15   25   30 o   74.392   1.6886   55.727   1.6141   53.963   2.5590   58.740   4.3715   73.113   1.7500   75.670   2.8885 -2.556824 3.377263 
1 1 1  -15   25   31 o   56.242   2.0019   33.273   1.4451   35.847   2.3808   29.298   3.6772   59.458   2.0021   53.026   3.4674 6.432186 4.003871 
1 1 1  -15   25   32 f   14.863   3.8556   2.0514   0.9343   2.2211   1.3087   1.6282   3.2655   14.240   4.2641   15.486   6.4249 -1.246409 7.711133 
1 1 1  -15   25   33 o   16.451   4.0697   2.8992   1.1106   3.1119   1.6773   2.4822   3.2870   16.521   4.7952   16.382   6.5769 0.1394329 8.139353 
1 1 1  -15   25   34 o   15.267   3.9461   2.0374   1.2093   3.4099   1.8524  -0.5437   3.4836   17.163   5.0579   13.370   6.0583 3.792559 7.892124 
1 1 1  -15   25   35 o   21.145   4.0464   5.4822   1.1627   5.5572   1.7603   5.3361   3.4253   22.218   4.1160   20.073   6.9678 2.144825 8.092716 
1 1 1  -15   25   36 o   21.636   3.7580   5.6206   1.0928   4.7831   1.8033   6.9089   2.7740   20.127   4.5813   23.145   5.9584 -3.018787 7.516043 
1 1 1  -15   25   37 o   18.289   4.1118   4.2461   1.1620   4.0888   1.8985   4.4943   2.9952   18.261   5.0374   18.317   6.5001 -0.5541801E-01 8.223531 
1 1 1  -15   25   38 o   23.451   3.4950   7.1353   1.1360   9.4218   1.9999   4.1288   2.6296   29.353   3.4065   17.548   6.1038 11.80560 6.990085 
1 1 1  -15   26    1 o  128.526   2.4664  164.729   4.4592  181.018   9.6860  150.832   8.2637  134.373   3.6041  122.678   3.3680 11.69466 4.932896 
1 1 1  -15   26    2 o  180.625   2.8825  327.225   7.3427  325.404   14.057  329.217   15.372  180.123   3.9022  181.126   4.2435 -1.003265 5.764935 
1 1 1  -15   26    3 o  178.445   3.0604  319.140   7.7121  344.552   16.027  295.569   14.865  185.283   4.3249  171.607   4.3312 13.67587 6.120805 
1 1 1  -15   26    4 o  181.573   2.8485  329.764   7.2950  361.003   15.446  301.805   13.824  189.691   4.0714  173.454   3.9849 16.23688 5.696965 
1 1 1  -15   26    5 o   82.408   2.1302   68.386   2.4474   84.975   5.0811   52.970   4.7217   92.111   2.7581   72.704   3.2472 19.40741 4.260442 
1 1 1  -15   26    6 o  113.240   2.5522  127.012   4.0305  145.855   9.2252  112.392   7.1578  120.589   3.8251  105.891   3.3798 14.69836 5.104318 
1 1 1  -15   26    7 o  252.309   3.7789  640.282   13.465  647.940   27.875  633.127   26.047  253.724   5.4932  250.894   5.1909 2.830490 7.557866 
1 1 1  -15   26    8 o  159.826   2.7888  256.285   6.3016  251.541   12.377  261.206   12.838  158.325   3.9088  161.327   3.9788 -3.002701 5.577592 
1 1 1  -15   26    9 o  163.437   2.7151  267.599   8.8750  267.599   8.8750  ?   ?   163.437   2.7151  ?   ?       ?      ? 
1 1 1  -15   26   10 o  158.280   1.6490  251.977   3.6252  240.602   8.0087  261.384   6.6232  154.976   2.5838  161.584   2.0495 -6.607391 3.297966 
1 1 1  -15   26   11 o   87.421   1.2854   76.835   1.5007   74.751   3.6925   78.262   2.5283   86.402   2.1368   88.440   1.4294 -2.037933 2.570824 
1 1 1  -15   26   12 o   75.816   1.3291   57.418   1.3112   58.085   3.4376   57.007   2.1197   76.153   2.2570   75.480   1.4041 0.6730194 2.658153 
1 1 1  -15   26   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   26   14 o   84.168   1.2817   70.080   1.4737   76.668   3.5697   65.449   2.5098   87.479   2.0403   80.857   1.5520 6.621964 2.563501 
1 1 1  -15   26   15 o   70.503   1.3786   49.606   1.3117   50.912   3.2102   48.703   2.2180   71.263   2.2524   69.744   1.5901 1.518791 2.757115 
1 1 1  -15   26   16 o   76.462   1.3843   58.107   1.4577   62.205   3.4314   55.081   2.5344   78.767   2.1782   74.157   1.7088 4.610268 2.768504 
1 1 1  -15   26   17 o   81.194   1.3149   65.850   1.4957   68.890   3.2932   63.320   2.7402   82.892   1.9864   79.496   1.7235 3.395836 2.629900 
1 1 1  -15   26   18 o   51.366   1.2314   26.504   0.8624   26.846   1.4991   26.041   2.0306   51.774   1.4478   50.958   1.9924 0.8164558 2.462884 
1 1 1  -15   26   19 o   88.459   1.3594   79.532   1.6347   85.552   2.8938   71.716   3.7571   92.402   1.5659   84.516   2.2227 7.886696 2.718893 
1 1 1  -15   26   20 o   26.529   1.8642   6.5134   0.6430   4.6664   0.9830   10.005   1.8586   21.551   2.2807   31.507   2.9494 -9.956194 3.728400 
1 1 1  -15   26   21 o   32.955   1.6166   10.625   0.7353   8.2022   1.2595   14.024   1.7664   28.568   2.2044   37.341   2.3652 -8.772690 3.233219 
1 1 1  -15   26   22 o   40.787   1.4643   16.748   0.8256   16.979   1.4776   16.457   1.8708   41.130   1.7963   40.444   2.3129 0.6862373 2.928519 
1 1 1  -15   26   23 o   57.948   1.5697   33.880   1.2322   34.376   2.1197   33.193   2.9430   58.514   1.8113   57.383   2.5643 1.130325 3.139489 
1 1 1  -15   26   24 o   56.867   1.5317   33.845   1.1371   39.236   1.9692   26.478   2.6911   62.529   1.5746   51.206   2.6277 11.32214 3.063336 
1 1 1  -15   26   25 o   54.948   1.6191   30.343   1.1744   29.961   1.9292   30.938   3.0013   54.600   1.7667   55.296   2.7139 -0.6957932 3.238262 
1 1 1  -15   26   26 o   47.556   1.6705   23.104   1.0697   24.333   1.8493   21.418   2.5375   49.164   1.8808   45.948   2.7612 3.215816 3.340926 
1 1 1  -15   26   27 o   16.181   3.6998   2.4993   0.9348   1.3517   1.5145   4.3499   2.4422   12.502   4.6035   19.859   5.7933 -7.356907 7.399619 
1 1 1  -15   26   28 o   24.282   2.9276   6.0490   0.8588   5.5265   1.3056   7.0533   2.5098   23.266   2.8058   25.299   5.1392 -2.032310 5.855272 
1 1 1  -15   26   29 o   19.829   3.6143   4.2901   0.9869   3.7786   1.6620   5.0381   2.4299   18.547   4.5162   21.111   5.6443 -2.564377 7.228673 
1 1 1  -15   26   30 f   46.365   2.0023   22.410   1.1351   23.255   1.7633   20.883   3.1857   47.957   1.8385   44.773   3.5576 3.183777 4.004527 
1 1 1  -15   26   31 o   29.539   2.6998   8.3212   1.0073   5.9658   1.4930   13.207   3.0966   23.994   3.1112   35.084   4.4131 -11.08965 5.399564 
1 1 1  -15   26   32 o   32.174   2.5862   10.675   0.9900   10.113   1.4684   11.836   3.0382   31.431   2.3359   32.917   4.6149 -1.486046 5.172424 
1 1 1  -15   26   33 o   30.382   3.4364   10.576   1.1649   11.050   1.7541   9.6399   3.4683   32.684   2.6835   28.080   6.3274 4.603874 6.872891 
1 1 1  -15   26   34 o   19.371   4.2265   4.4891   1.2009   3.9905   1.9077   5.3361   3.2410   18.394   5.0389   20.348   6.7870 -1.953724 8.453051 
1 1 1  -15   26   35 o   16.468   4.1998   3.0636   1.1551   2.2917   1.8063   4.4329   3.2041   14.342   5.0521   18.595   6.7105 -4.252589 8.399607 
1 1 1  -15   26   36 o   14.460   4.0681   1.9060   1.2816   2.7740   2.0275   0.4147   3.4836   15.281   5.3554   13.639   6.1253 1.641377 8.136291 
1 1 1  -15   26   37 o   60.132   2.0997   38.255   1.6035   37.119   2.5283   40.225   4.3837   59.887   2.1108   60.377   3.6303 -0.4901962 4.199357 
1 1 1  -15   26   38 o   11.750   3.7857  -0.5097   1.3637   1.7111   3.1334  -2.2211   2.4146   14.114   6.0897   9.3852   4.4991 4.729048 7.571388 
1 1 1  -15   27    1 o   50.854   2.7832   26.034   1.9753   32.354   4.1318   20.244   3.7847   56.800   3.6372   44.908   4.2139 11.89192 5.566492 
1 1 1  -15   27    2 o  104.968   2.2650  110.425   3.3620  110.724   6.7891  110.131   6.6601  105.107   3.2296  104.829   3.1766 0.2779541 4.530060 
1 1 1  -15   27    3 o  159.807   2.9095  255.818   6.5428  247.757   12.260  265.043   14.030  157.143   3.9010  162.472   4.3176 -5.329163 5.818919 
1 1 1  -15   27    4 o  201.481   3.3948  406.021   9.6250  446.033   20.853  371.721   17.876  210.622   4.9503  192.340   4.6470 18.28247 6.789653 
1 1 1  -15   27    5 o  149.552   2.6975  224.057   5.6972  239.659   11.867  209.652   10.958  154.549   3.8393  144.556   3.7902 9.992661 5.394944 
1 1 1  -15   27    6 o  233.637   3.5838  548.847   11.825  594.232   24.336  505.949   23.003  243.044   5.0066  224.231   5.1293 18.81271 7.167700 
1 1 1  -15   27    7 f  130.183   2.5461  169.717   4.6763  177.945   9.8580  162.291   8.8965  133.168   3.7014  127.199   3.4971 5.969246 5.092125 
1 1 1  -15   27    8 o   11.822   3.8713  -2.7497   1.5552  -3.3638   3.1089  -2.1350   3.1119   11.332   5.3230   12.313   5.6226 -0.9812651 7.742611 
1 1 1  -15   27    9 o  235.579   3.3963  556.781   16.002  556.781   16.002  ?   ?   235.579   3.3963  ?   ?       ?      ? 
1 1 1  -15   27   10 o   48.247   2.5150   23.323   2.4269   23.323   2.4269  ?   ?    48.247   2.5150  ?   ?       ?      ? 
1 1 1  -15   27   11 o  113.097   1.5160  125.279   2.1787  138.913   6.1225  117.747   3.3823  117.727   2.6003  108.466   1.5591 9.260185 3.031903 
1 1 1  -15   27   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   27   13 o   9.0701   2.3112   0.3003   0.4527  -1.3609   1.2902   1.1981   0.6973   7.3486   3.4476   10.792   3.0789 -3.443106 4.622313 
1 1 1  -15   27   14 o   27.175   1.7765   7.3539   0.5945   7.5909   1.7172   7.2284   0.9093   27.484   3.1241   26.866   1.6923 0.6176090 3.553006 
1 1 1  -15   27   15 o   81.527   1.4058   67.000   1.5630   64.076   3.6434   69.197   2.7371   79.932   2.2791   83.122   1.6465 -3.190109 2.811581 
1 1 1  -15   27   16 o   61.173   1.3049   37.452   1.1122   38.047   2.4822   36.968   2.0152   61.599   2.0148   60.746   1.6587 0.8529549 2.609726 
1 1 1  -15   27   17 o   51.420   1.4027   26.594   1.0030   25.756   2.2180   27.285   1.8309   50.663   2.1890   52.178   1.7545 -1.515053 2.805327 
1 1 1  -15   27   18 o   40.990   1.5508   16.625   0.8798   18.936   2.0705   14.918   1.5299   43.417   2.3845   38.563   1.9836 4.853970 3.101677 
1 1 1  -15   27   19 o   63.293   1.3084   40.096   1.0996   39.755   1.8217   40.615   2.7740   62.992   1.4460   63.594   2.1810 -0.6020393 2.616805 
1 1 1  -15   27   20 o   59.385   1.2954   35.347   1.0431   35.159   1.7848   35.611   2.5098   59.228   1.5067   59.543   2.1076 -0.3147392 2.590791 
1 1 1  -15   27   21 o   64.839   1.4118   42.625   1.1951   44.003   1.9661   40.489   3.0474   66.253   1.4838   63.424   2.4024 2.828186 2.823673 
1 1 1  -15   27   22 o   10.693   2.9134   0.2473   0.7224   1.6374   1.3025  -1.4838   1.6220   12.964   4.3026   8.4220   3.9291 4.541526 5.826738 
1 1 1  -15   27   23 o   34.975   1.8643   12.392   0.8727   12.583   1.4746   12.116   2.1381   35.367   2.0846   34.582   3.0913 0.7849617 3.728552 
1 1 1  -15   27   24 o   60.431   1.5441   35.039   1.1696   30.834   1.7664   43.281   3.4621   55.421   1.5936   65.442   2.6452 -10.02042 3.088163 
1 1 1  -15   27   25 o   41.111   1.6326   17.001   0.9291   16.540   1.6466   17.599   2.1320   40.517   2.0320   41.705   2.5560 -1.187817 3.265258 
1 1 1  -15   27   26 o   32.168   2.2670   10.808   0.9286   11.551   1.5114   9.6246   2.4084   33.809   2.2352   30.527   3.9448 3.281816 4.534052 
1 1 1  -15   27   27 o   61.385   1.7125   38.593   1.4140   40.427   2.4361   36.056   3.3700   63.299   1.9243   59.471   2.8333 3.828465 3.424985 
1 1 1  -15   27   28 o   31.136   2.2307   9.2514   0.8956   7.1332   1.3640   13.302   2.6081   26.462   2.5772   35.810   3.6416 -9.347944 4.461327 
1 1 1  -15   27   29 o   51.471   2.0401   28.557   1.2889   32.397   2.0859   22.346   3.3731   56.620   1.8420   46.323   3.6408 10.29684 4.080265 
1 1 1  -15   27   30 o   30.959   2.7617   10.011   1.0995   9.7505   1.7541   10.448   2.9460   30.792   2.8483   31.126   4.7324 -0.3346386 5.523458 
1 1 1  -15   27   31 o   30.830   2.1270   9.7001   0.9028   8.6907   1.5514   11.105   2.1596   29.059   2.6693   32.601   3.3122 -3.541340 4.253953 
1 1 1  -15   27   32 o   37.737   2.8405   16.180   1.2311   18.205   1.9077   12.497   3.4714   42.167   2.2621   33.306   5.2113 8.861065 5.681085 
1 1 1  -15   27   33 o   44.417   2.3494   19.355   1.1511   17.222   1.6036   24.782   4.0796   41.122   1.9498   47.712   4.2752 -6.590534 4.698860 
1 1 1  -15   27   34 o   14.299   4.0336   1.5960   1.0168   0.4485   1.4561   4.2516   3.3700   10.156   4.2565   18.442   6.8529 -8.285707 8.067257 
1 1 1  -15   27   35 o   15.385   4.1772   2.5791   1.1831   2.3593   1.8125   2.9921   3.4068   14.388   5.0614   16.383   6.6466 -1.995203 8.354344 
1 1 1  -15   27   36 o   14.173   4.0478   1.6181   1.2660   2.5129   1.8924  -0.1905   3.8246   14.717   5.1723   13.630   6.2278 1.087239 8.095516 
1 1 1  -15   27   37 o   21.377   4.2900   5.5637   1.2315   3.4406   1.8555   9.7536   3.6618   16.607   5.0986   26.147   6.9008 -9.540272 8.579989 
1 1 1  -15   28    1 o   67.091   2.0918   45.134   1.9770   45.570   3.7755   44.655   4.1503   67.439   2.7992   66.742   3.1092 0.6962738 4.183590 
1 1 1  -15   28    2 o  111.839   2.3305  125.163   3.6737  120.057   6.9396  130.907   7.8059  109.431   3.1708  114.246   3.4163 -4.814743 4.660990 
1 1 1  -15   28    3 o   87.693   2.2427   76.249   2.7538   90.308   6.1747   64.933   4.9705   94.902   3.2532   80.483   3.0879 14.41914 4.485369 
1 1 1  -15   28    4 o   88.342   2.1654   78.286   2.6917   79.165   5.1087   77.307   5.6893   88.880   2.8740   87.805   3.2398 1.074982 4.330800 
1 1 1  -15   28    5 o   39.869   2.5007   16.024   1.3979   17.145   2.6726   14.795   2.9307   41.349   3.2318   38.389   3.8171 2.959377 5.001477 
1 1 1  -15   28    6 o   97.068   2.1506   94.322   2.9440  105.637   6.1440   83.912   5.6525  102.653   2.9926   91.483   3.0894 11.17007 4.301162 
1 1 1  -15   28    7 o  173.465   2.6404  302.782   6.4564  322.910   12.709  281.997   13.124  179.372   3.5426  167.557   3.9161 11.81514 5.280733 
1 1 1  -15   28    8 o   92.576   2.3861   85.921   3.0985   84.916   5.7508   87.094   6.7185   92.013   3.1250   93.140   3.6067 -1.126694 4.772151 
1 1 1  -15   28    9 o  178.780   3.0139  320.585   10.777  320.585   10.777  ?   ?   178.780   3.0139  ?   ?       ?      ? 
1 1 1  -15   28   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   28   11 o  188.392   1.8311  354.631   4.7286  365.085   11.148  346.930   8.2114  190.719   2.9227  186.064   2.2066 4.655029 3.662142 
1 1 1  -15   28   12 o   53.607   1.1080   29.120   0.7462   27.519   2.0306   30.050   1.1796   52.411   1.9372   54.803   1.0763 -2.391598 2.216070 
1 1 1  -15   28   13 o   40.368   1.4166   14.197   0.6290   22.287   2.3869   11.302   0.8540   47.131   2.5322   33.604   1.2707 13.52710 2.833166 
1 1 1  -15   28   14 o   79.445   1.3096   63.153   1.4287   63.861   3.3331   62.623   2.5006   79.813   2.0881   79.078   1.5811 0.7353134 2.619152 
1 1 1  -15   28   15 o   56.196   1.2735   31.608   0.9709   31.897   2.3347   31.402   1.6620   56.396   2.0699   55.996   1.4840 0.3998146 2.546936 
1 1 1  -15   28   16 o   49.879   1.3222   24.863   0.9031   25.479   2.1320   24.410   1.5667   50.396   2.1152   49.362   1.5870 1.033825 2.644373 
1 1 1  -15   28   17 o   28.415   2.0945   7.9425   0.7879   9.0501   2.0705   7.2622   1.2718   29.941   3.4577   26.889   2.3650 3.052460 4.189094 
1 1 1  -15   28   18 o   28.315   2.0801   8.0710   0.7707   8.1162   1.9937   8.0425   1.2564   28.333   3.5183   28.297   2.2201 0.3605080E-01 4.160226 
1 1 1  -15   28   19 o   52.305   1.2566   27.590   0.9193   29.442   1.7388   25.513   1.9507   54.192   1.6042   50.418   1.9346 3.774311 2.513191 
1 1 1  -15   28   20 o   28.327   1.7836   8.0640   0.7109   7.7937   1.3302   8.3743   1.5268   27.829   2.3899   28.826   2.6483 -0.9972191 3.567229 
1 1 1  -15   28   21 o   31.008   1.7602   9.4376   0.7449   8.1346   1.2472   11.369   1.8493   28.443   2.1925   33.572   2.7543 -5.129704 3.520382 
1 1 1  -15   28   22 o   73.359   1.4264   53.527   1.3355   51.908   2.1012   56.353   3.6649   71.945   1.4603   74.772   2.4507 -2.826294 2.852813 
1 1 1  -15   28   23 o   15.677   2.7895   2.4005   0.7603   4.4759   1.4193   0.0061   1.6374   20.980   3.3823   10.374   4.4369 10.60672 5.579094 
1 1 1  -15   28   24 o   23.230   2.5331   5.8313   0.7347   6.6755   1.2442   4.6141   1.7940   25.708   2.4198   20.753   4.4509 4.955294 5.066176 
1 1 1  -15   28   25 o   34.258   2.1303   11.255   0.9626   8.7890   1.5084   15.606   2.6604   29.456   2.5603   39.060   3.4055 -9.603622 4.260548 
1 1 1  -15   28   26 o   44.202   1.7091   19.804   0.9783   19.808   1.5790   19.796   2.5713   44.344   1.7804   44.060   2.9179 0.2836075 3.418172 
1 1 1  -15   28   27 o   10.002   3.1172  -1.0956   0.8626  -2.6573   1.4531   1.1858   2.1228   6.6867   3.2684   13.318   5.3090 -6.631204 6.234421 
1 1 1  -15   28   28 o   55.333   1.7827   31.200   1.2207   31.233   1.8893   31.141   3.4499   55.651   1.6974   55.015   3.1354 0.6363525 3.565361 
1 1 1  -15   28   29 o   40.606   2.2186   16.716   1.1279   15.916   1.7388   18.192   3.2102   39.578   2.1966   41.633   3.8554 -2.055622 4.437222 
1 1 1  -15   28   30 o   26.059   3.4821   7.2593   1.1725   5.7569   1.8893   9.7167   3.0904   22.907   4.2826   29.211   5.4918 -6.303270 6.964239 
1 1 1  -15   28   31 o   11.948   3.5923  -0.0423   0.9782  -1.4254   1.5084   2.5098   2.7832   7.8839   3.7046   16.013   6.1558 -8.129148 7.184596 
1 1 1  -15   28   32 o   55.970   1.8953   31.349   1.3365   28.610   2.0490   36.486   3.8431   53.016   1.9324   58.923   3.2611 -5.906879 3.790648 
1 1 1  -15   28   33 o   29.943   2.7637   10.183   0.9750   11.376   1.5729   8.2391   2.5651   33.224   2.3670   26.662   4.9950 6.561857 5.527491 
1 1 1  -15   28   34 o   12.290   3.6523   0.9940   0.8029   0.8663   1.0691   1.3793   3.2256   10.056   3.8297   14.524   6.2202 -4.467948 7.304605 
1 1 1  -15   28   35 o   9.8121   3.4551  -2.0370   0.8714  -2.9829   1.1397   1.0353   3.7018   5.1960   2.5980   14.428   6.4032 -9.232332 6.910199 
1 1 1  -15   28   36 o   14.917   3.8287   2.5986   1.0436   2.9000   1.7357   2.1443   2.6173   15.436   4.9623   14.397   5.8320 1.039393 7.657425 
1 1 1  -15   28   37 o   26.970   3.8950   9.1842   1.1876   9.2006   1.7326   9.1484   3.7755   29.284   2.9582   24.656   7.2065 4.628750 7.790055 
1 1 1  -15   29    1 o   94.795   2.2938   90.317   3.0535   92.913   5.7754   87.404   6.4788   96.265   2.9997   93.326   3.4711 2.938530 4.587679 
1 1 1  -15   29    2 o   74.567   2.2153   54.983   2.3041   47.275   4.0858   64.951   5.2838   68.668   2.9750   80.466   3.2833 -11.79762 4.430649 
1 1 1  -15   29    3 o   87.026   3.5865   0.0000   0.0000  ?   ?    76.023   6.2423  ?   ?    87.026   3.5865      ?      ? 
1 1 1  -15   29    4 o   96.117   3.6004   0.0000   0.0000  ?   ?    92.744   6.9212  ?   ?    96.117   3.6004      ?      ? 
1 1 1  -15   29    5 o   71.176   2.5118   50.932   2.5203   52.700   4.8845   49.048   5.2070   72.468   3.3701   69.884   3.7255 2.583572 5.023622 
1 1 1  -15   29    6 o   45.876   3.8607   21.048   2.4830   18.275   4.5066   24.450   5.5296   42.557   5.2948   49.196   5.6200 -6.639069 7.721380 
1 1 1  -15   29    7 o   67.928   3.5908   0.0000   0.0000  ?   ?    46.350   4.8783  ?   ?    67.928   3.5908      ?      ? 
1 1 1  -15   29    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   29    9 o  127.552   2.4036  163.098   6.1317  163.098   6.1317  ?   ?   127.552   2.4036  ?   ?       ?      ? 
1 1 1  -15   29   10 o   65.394   2.0482   42.848   2.6788   42.848   2.6788  ?   ?    65.394   2.0482  ?   ?       ?      ? 
1 1 1  -15   29   11 o  103.974   2.0638  108.337   4.2916  108.337   4.2916  ?   ?   103.974   2.0638  ?   ?       ?      ? 
1 1 1  -15   29   12 o  125.840   1.4222  158.803   2.4224  158.107   5.8307  159.298   4.1441  125.559   2.3219  126.122   1.6429 -0.5633392 2.844339 
1 1 1  -15   29   13 o   38.622   1.4849   13.879   0.6438   17.907   2.2610   12.276   0.9001   42.225   2.6773   35.019   1.2851 7.205639 2.969790 
1 1 1  -15   29   14 o   62.568   1.1908   38.756   1.0188   42.372   2.4607   36.200   1.7388   65.013   1.8924   60.123   1.4460 4.890060 2.381633 
1 1 1  -15   29   15 o  104.957   1.4516  110.066   2.1335  115.777   4.7124  105.342   3.8984  107.412   2.1936  102.501   1.9016 4.910591 2.903129 
1 1 1  -15   29   16 o   81.639   1.4259   66.173   1.5854   71.276   3.8523   62.604   2.6941   84.248   2.2863   79.030   1.7045 5.217804 2.851727 
1 1 1  -15   29   17 o   64.878   1.3798   41.954   1.2331   44.357   2.8907   40.166   2.1504   66.461   2.1748   63.296   1.6987 3.165226 2.759567 
1 1 1  -15   29   18 o   21.488   2.7738   4.6870   0.7892   5.2931   1.9538   4.2762   1.3240   22.401   4.5193   20.575   3.2175 1.826231 5.547654 
1 1 1  -15   29   19 o   71.451   1.3046   51.619   1.2998   55.843   2.4484   46.839   2.7709   74.617   1.6406   68.284   2.0290 6.333328 2.609294 
1 1 1  -15   29   20 o   70.724   1.3857   50.748   1.3533   54.826   2.4791   45.846   2.9798   73.926   1.6768   67.522   2.2066 6.403557 2.771359 
1 1 1  -15   29   21 o   30.962   1.9479   9.7190   0.7509   9.8181   1.1704   9.5416   2.0951   31.264   1.8719   30.660   3.4166 0.6031208 3.895797 
1 1 1  -15   29   22 f   13.373   2.9952   1.3546   0.6849  -0.0707   1.1274   3.5604   1.7449   8.5090   3.6618   18.237   4.7408 -9.728207 5.990341 
1 1 1  -15   29   23 o   80.766   1.5445   65.526   1.6460   64.742   2.7034   66.745   4.2086   80.277   1.6838   81.255   2.5898 -0.9773026 3.089021 
1 1 1  -15   29   24 o   18.121   3.0319   3.2812   0.7447   1.9108   1.2012   5.5173   1.9599   13.537   4.0915   22.705   4.4754 -9.168460 6.063789 
1 1 1  -15   29   25 o   9.2573   2.9491  -1.1277   0.8552   0.1382   1.4408  -2.9768   2.1043   9.9056   4.1965   8.6089   4.1446 1.296662 5.898220 
1 1 1  -15   29   26 o   35.406   1.9585   12.419   0.8879   11.388   1.3824   14.269   2.4822   33.564   2.0594   37.248   3.3319 -3.684372 3.916979 
1 1 1  -15   29   27 o   47.375   1.8853   23.427   1.1563   25.326   1.9231   20.564   2.9000   50.064   1.9206   44.687   3.2448 5.377171 3.770586 
1 1 1  -15   29   28 o   34.058   2.3066   12.707   0.9696   14.930   1.6067   9.3235   2.4453   38.372   2.0935   29.743   4.1107 8.628710 4.613111 
1 1 1  -15   29   29 o   19.693   3.9081   4.3319   1.0529   4.2854   1.6036   4.4206   3.0659   19.761   4.1853   19.624   6.6011 0.1375065 7.816130 
1 1 1  -15   29   30 o   18.314   3.4296   3.8457   0.9153   4.8077   1.3517   1.8278   2.8355   21.489   3.1450   15.139   6.0958 6.350543 6.859260 
1 1 1  -15   29   31 o   13.902   3.9558   1.5154   1.1218   1.4961   1.7818   1.5483   3.0290   12.922   4.9375   14.881   6.1818 -1.958795 7.911589 
1 1 1  -15   29   32 f   15.425   3.7046   2.4839   0.9170   2.8570   1.3240   1.6435   2.9829   15.958   4.1210   14.893   6.1573 1.065212 7.409115 
1 1 1  -15   29   33 o   27.161   3.6849   8.5246   1.1959   8.2237   1.8186   9.1023   3.4929   27.815   3.2691   26.506   6.6050 1.308750 7.369766 
1 1 1  -15   29   34 o   18.205   4.3455   3.6881   1.1126   2.1780   1.5852   7.2438   3.7325   13.883   4.7465   22.527   7.2804 -8.644686 8.691006 
1 1 1  -15   29   35 o   15.665   4.0458   1.4340   0.8232  -0.4239   1.0445   8.3466   3.8861   7.3213   3.3174   24.008   7.3803 -16.68666 8.091549 
1 1 1  -15   29   36 o   17.109   3.8014   3.5960   1.0004   4.0458   1.3947   2.4545   3.5389   18.786   3.8447   15.431   6.5589 3.354839 7.602714 
1 1 1  -15   29   37 f   19.303   4.1794   5.1781   1.2698   5.6218   2.2026   4.5742   2.9983   20.845   5.2760   17.762   6.4833 3.083433 8.358776 
1 1 1  -15   30    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   30    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   30    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   30    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   30    6 o  176.459   5.0434   0.0000   0.0000  ?   ?   314.726   17.799  ?   ?   176.459   5.0434      ?      ? 
1 1 1  -15   30    7 o  103.143   2.4629  106.737   3.5624  103.963   6.5771  110.014   7.7722  101.723   3.2329  104.563   3.7165 -2.840134 4.925828 
1 1 1  -15   30    8 o   99.562   2.2440   99.199   3.1420   93.103   5.8307  106.322   6.8137   96.280   3.0280  102.844   3.3126 -6.564064 4.488014 
1 1 1  -15   30    9 o   9.5489   4.1427  -0.2212   1.4653  -0.2212   1.4653  ?   ?    9.5489   4.1427  ?   ?       ?      ? 
1 1 1  -15   30   10 o  103.929   2.1430  108.276   4.4544  108.276   4.4544  ?   ?   103.929   2.1430  ?   ?       ?      ? 
1 1 1  -15   30   11 o  118.461   2.3326  140.768   5.5265  140.768   5.5265  ?   ?   118.461   2.3326  ?   ?       ?      ? 
1 1 1  -15   30   12 o   28.162   3.0216   7.9780   1.7019   7.9780   1.7019  ?   ?    28.162   3.0216  ?   ?       ?      ? 
1 1 1  -15   30   13 o   16.224   2.3757   2.2840   0.4204   4.2301   1.5913   1.5852   0.5714   20.091   4.1022   12.358   2.3974 7.732597 4.751371 
1 1 1  -15   30   14 o  132.472   1.6621  176.997   3.0739  167.120   6.6324  185.530   5.7293  128.959   2.5715  135.986   2.1066 -7.027039 3.324224 
1 1 1  -15   30   15 o   62.105   1.3205   37.735   1.1113   44.476   2.7986   33.294   1.8432   66.569   2.1020   57.640   1.5989 8.928944 2.640992 
1 1 1  -15   30   16 o   56.872   1.4612   32.909   1.1131   30.081   2.6604   34.944   1.9139   54.701   2.4317   59.044   1.6207 -4.342808 2.922323 
1 1 1  -15   30   17 f   21.789   2.8845   5.0493   0.7250   4.5189   2.1750   5.3146   1.0875   20.588   5.2618   22.990   2.3651 -2.402222 5.768936 
1 1 1  -15   30   18 o   45.971   1.6089   20.886   0.9874   23.163   2.5313   19.430   1.6189   47.944   2.6399   43.998   1.8398 3.946232 3.217719 
1 1 1  -15   30   19 o   54.000   1.6794   28.674   1.2253   33.328   3.0966   25.627   2.0275   57.493   2.6930   50.507   2.0072 6.986053 3.358744 
1 1 1  -15   30   20 o   57.187   1.4538   32.526   1.1272   30.834   1.9016   34.990   2.7679   55.425   1.7154   58.948   2.3477 -3.522640 2.907661 
1 1 1  -15   30   21 o   49.982   1.5779   25.402   1.0378   26.315   1.7265   24.026   2.6020   51.195   1.6862   48.770   2.6676 2.424133 3.155818 
1 1 1  -15   30   22 o   27.288   2.0556   7.4017   0.7546   6.7768   1.2472   8.3589   1.9108   25.914   2.4064   28.662   3.3333 -2.747564 4.111199 
1 1 1  -15   30   23 o   13.888   3.2351   1.8054   0.7278   1.0322   1.2349   2.9153   1.7725   11.204   4.1515   16.572   4.9626 -5.367083 6.470112 
1 1 1  -15   30   24 o   30.647   2.0810   9.4057   0.8354   8.8627   1.3425   10.300   2.2118   29.608   2.2670   31.685   3.4904 -2.076569 4.161983 
1 1 1  -15   30   25 o   31.193   2.3353   9.4921   0.9687   7.5694   1.5391   12.758   2.6143   27.251   2.8239   35.135   3.7203 -7.884256 4.670621 
1 1 1  -15   30   26 o   16.211   3.4291   2.6743   0.7885   1.9292   1.2380   3.9813   2.1719   13.517   4.1677   18.906   5.4466 -5.388201 6.858242 
1 1 1  -15   30   27 o   39.082   2.2822   16.608   1.0643   18.681   1.6804   13.028   2.9030   42.971   1.9552   35.193   4.1244 7.778282 4.564413 
1 1 1  -15   30   28 o   19.565   3.4375   4.3721   0.9248   5.1855   1.4193   2.8508   2.6542   22.392   3.1692   16.738   6.1009 5.653662 6.874944 
1 1 1  -15   30   29 o  10.0000   3.2692  -1.5607   0.7936  -2.8109   1.1121   1.5544   2.7709   5.2674   2.6250   14.733   5.9883 -9.466089 6.538376 
1 1 1  -15   30   30 o   33.462   2.9947   12.776   1.1682   14.540   1.8862   9.9072   3.0689   37.614   2.5073   29.309   5.4392 8.304321 5.989339 
1 1 1  -15   30   31 o   10.612   3.5027  -1.0837   1.0881  -1.2933   1.6558  -0.6820   3.1734   8.4812   3.9618   12.742   5.7774 -4.260695 7.005326 
1 1 1  -15   30   32 o   45.123   2.4194   21.347   1.3810   20.438   2.1596   22.960   3.8308   44.491   2.4270   45.755   4.1862 -1.264153 4.838854 
1 1 1  -15   30   33 o   30.264   2.6708   8.3337   0.9430   5.2961   1.3025   16.300   3.4161   22.440   2.9023   38.088   4.4845 -15.64801 5.341691 
1 1 1  -15   30   34 o   25.550   3.6690   7.4495   1.1696   6.1471   1.7879   9.9133   3.3823   23.609   3.7865   27.492   6.2856 -3.882561 7.337945 
1 1 1  -15   30   35 o   29.320   3.7082   10.093   1.1584   9.4986   1.6466   11.505   3.9076   29.960   2.7480   28.681   6.8884 1.278877 7.416344 
1 1 1  -15   30   36 o   31.562   3.4824   10.815   1.3721   7.7015   2.0183   17.424   4.2854   26.194   3.8525   36.929   5.8023 -10.73434 6.964816 
1 1 1  -15   31    1 o   97.873   2.1471   96.394   2.9534   99.437   5.6156   93.017   6.2300   99.535   2.8209   96.212   3.2376 3.323059 4.294180 
1 1 1  -15   31    2 o  115.709   2.4329  134.937   3.9677  145.247   7.8459  124.388   8.0271  120.223   3.2631  111.195   3.6095 9.027924 4.865806 
1 1 1  -15   31    3 o  101.599   2.3899  104.169   3.4115  111.252   6.5833   96.550   7.0810  105.236   3.1279   97.961   3.6142 7.274696 4.779718 
1 1 1  -15   31    4 o  102.419   2.3287  105.965   3.3484  119.663   6.6570   92.102   6.7369  109.150   3.0495   95.688   3.5202 13.46169 4.657401 
1 1 1  -15   31    5 o   23.877   4.3899   6.0000   1.5078   4.8292   2.9307   7.2407   3.1058   21.586   6.3621   26.168   6.0504 -4.582970 8.779764 
1 1 1  -15   31    6 o   64.944   2.2392   42.497   2.0360   41.005   4.3776   43.794   3.8062   63.848   3.4281   66.040   2.8817 -2.192509 4.478452 
1 1 1  -15   31    7 o  140.150   2.6120  197.441   5.1531  204.276   11.019  191.438   9.6799  142.376   3.8698  137.923   3.5091 4.452438 5.223912 
1 1 1  -15   31    8 o   48.880   2.2206   24.345   1.4923   26.800   2.7310   21.387   3.2901   51.672   2.6426   46.089   3.5693 5.583206 4.441139 
1 1 1  -15   31    9 o   7.0863   3.3226  -1.2349   1.1919  -1.2349   1.1919  ?   ?    7.0863   3.3226  ?   ?       ?      ? 
1 1 1  -15   31   10 o  122.023   2.2809  149.391   5.5665  149.391   5.5665  ?   ?   122.023   2.2809  ?   ?       ?      ? 
1 1 1  -15   31   11 o   45.085   2.2928   20.401   2.0675   20.401   2.0675  ?   ?    45.085   2.2928  ?   ?       ?      ? 
1 1 1  -15   31   12 o   80.944   2.0987   65.728   3.3976   65.728   3.3976  ?   ?    80.944   2.0987  ?   ?       ?      ? 
1 1 1  -15   31   13 o   34.444   2.8362   11.938   1.9538   11.938   1.9538  ?   ?    34.444   2.8362  ?   ?       ?      ? 
1 1 1  -15   31   14 o   14.708   2.5622   2.3761   0.5062   0.9646   1.6005   3.0290   0.7404   12.046   4.6603   17.370   2.1311 -5.324657 5.124451 
1 1 1  -15   31   15 o   23.743   1.9577   5.4572   0.5861   6.5065   1.7019   4.9060   0.8940   25.378   3.3531   22.108   2.0218 3.269497 3.915479 
1 1 1  -15   31   16 o   23.391   2.2717   5.1341   0.6656   9.8427   1.8739   2.5405   1.0322   31.233   2.9999   15.548   3.4123 15.68491 4.543487 
1 1 1  -15   31   17 o  115.633   1.5921  133.952   2.5886  142.802   5.6125  126.376   4.8046  119.134   2.3556  112.132   2.1424 7.001709 3.184106 
1 1 1  -15   31   18 o   47.212   1.4988   22.199   0.9843   24.379   2.2579   20.515   1.7449   49.228   2.2933   45.197   1.9303 4.030563 2.997594 
1 1 1  -15   31   19 f   61.788   1.6683   38.476   1.4559   39.973   2.8785   36.944   2.9460   63.018   2.2838   60.557   2.4324 2.461094 3.336558 
1 1 1  -15   31   20 o   31.022   1.7816   9.5702   0.7525   8.8566   1.2718   10.605   1.8432   29.664   2.1437   32.380   2.8462 -2.716114 3.563174 
1 1 1  -15   31   21 o   48.804   1.5227   22.804   0.9816   18.622   1.5483   30.047   2.6819   43.046   1.7984   54.561   2.4577 -11.51488 3.045381 
1 1 1  -15   31   22 o   36.354   1.8779   12.445   0.8636   10.061   1.2964   17.203   2.5866   31.598   2.0513   41.110   3.1460 -9.511106 3.755712 
1 1 1  -15   31   23 o   68.300   1.5650   46.693   1.4059   45.192   2.2856   49.091   3.6526   67.025   1.7050   69.574   2.6250 -2.548912 3.130090 
1 1 1  -15   31   24 o   28.946   2.3172   8.3405   0.8680   7.5786   1.3640   9.6737   2.3869   27.330   2.4953   30.561   3.9052 -3.230307 4.634396 
1 1 1  -15   31   25 o   18.654   3.7481   3.6168   0.9495   2.7679   1.4653   5.1794   2.6972   15.954   4.4350   21.354   6.0434 -5.399847 7.496127 
1 1 1  -15   31   26 o   52.585   1.9439   29.219   1.2749   31.952   2.0552   24.754   3.3577   56.252   1.8268   48.917   3.4320 7.334438 3.887882 
1 1 1  -15   31   27 o   32.933   2.5053   11.371   1.0568   11.624   1.7050   10.958   2.7802   33.741   2.5265   32.125   4.3270 1.615791 5.010635 
1 1 1  -15   31   28 o   21.005   3.2243   5.5225   0.9455   7.7660   1.4715   1.4899   2.6450   27.508   2.6747   14.503   5.8677 13.00478 6.448535 
1 1 1  -15   31   29 o   22.943   3.4562   5.4677   0.9587   4.4667   1.4100   7.5940   2.9952   20.628   3.4178   25.259   6.0083 -4.630911 6.912417 
1 1 1  -15   31   30 o   26.543   3.3042   8.4093   1.0708   10.196   1.7879   5.7416   2.6696   31.324   2.8539   21.762   5.9603 9.561920 6.608349 
1 1 1  -15   31   31 o   9.9853   3.3569  -1.6634   0.9842  -2.5405   1.4531   0.1782   3.0505   6.6847   3.2677   13.286   5.8650 -6.601104 6.713869 
1 1 1  -15   31   32 o   13.098   3.9348   0.6663   1.1174  -0.6758   1.6896   3.2870   3.2993   9.1819   4.1785   17.013   6.6686 -7.831502 7.869583 
1 1 1  -15   31   33 o   16.345   3.5912   3.0230   1.0113   4.1871   1.4438   0.3011   3.3761   19.230   3.8900   13.460   6.0377 5.770819 7.182326 
1 1 1  -15   31   34 o   16.696   4.0940   3.1250   0.9649   2.8262   1.2933   4.0028   3.8001   15.643   4.0885   17.750   7.0942 -2.106392 8.187992 
1 1 1  -15   31   35 o   10.535   3.3461  -0.5178   1.0004   0.7711   1.4070  -3.6895   3.4621   10.440   4.2591   10.629   5.1619 -0.1894732 6.692199 
1 1 1  -15   31   36 o   12.061   3.7299   0.7872   1.0725   1.0783   1.5360   0.1137   3.5543   11.153   4.4883   12.969   5.9584 -1.816421 7.459740 
1 1 1  -15   32    1 o   77.388   2.2998   59.839   2.4957   55.179   4.5527   65.492   5.5235   74.098   3.0721   80.678   3.4231 -6.579597 4.599509 
1 1 1  -15   32    2 o   52.897   2.4501   28.995   1.7459   34.213   3.1887   22.681   3.8584   58.377   2.7312   47.418   4.0686 10.95945 4.900246 
1 1 1  -15   32    3 o  100.994   2.3968  102.226   3.4072   95.567   6.3529  109.928   7.3482   97.484   3.2584  104.504   3.5157 -7.020500 4.793521 
1 1 1  -15   32    4 o  118.049   2.3433  140.207   3.9106  145.216   7.8490  135.232   7.7937  120.161   3.2660  115.937   3.3612 4.223801 4.686604 
1 1 1  -15   32    5 o  130.766   2.5561  172.695   4.7089  187.349   9.3235  157.741   9.5140  136.436   3.4168  125.096   3.8027 11.33995 5.112240 
1 1 1  -15   32    6 o  177.042   3.1112  317.020   7.7852  321.531   15.357  312.382   15.790  178.361   4.3050  175.722   4.4929 2.638672 6.222478 
1 1 1  -15   32    7 o  158.160   3.1325  252.900   6.9957  245.038   13.446  261.427   14.583  155.647   4.3194  160.673   4.5380 -5.026382 6.265078 
1 1 1  -15   32    8 o   55.982   1.8493   31.411   2.0705   31.411   2.0705  ?   ?    55.982   1.8493  ?   ?       ?      ? 
1 1 1  -15   32    9 o   89.404   2.0445   80.164   3.6557   80.164   3.6557  ?   ?    89.404   2.0445  ?   ?       ?      ? 
1 1 1  -15   32   10 f   44.300   2.2225   19.695   1.9692   19.695   1.9692  ?   ?    44.300   2.2225  ?   ?       ?      ? 
1 1 1  -15   32   11 o   64.838   2.1629   42.188   2.8047   42.188   2.8047  ?   ?    64.838   2.1629  ?   ?       ?      ? 
1 1 1  -15   32   12 o   33.633   3.1923   11.406   2.1473   11.406   2.1473  ?   ?    33.633   3.1923  ?   ?       ?      ? 
1 1 1  -15   32   13 o   30.377   2.6900   9.2866   1.6343   9.2866   1.6343  ?   ?    30.377   2.6900  ?   ?       ?      ? 
1 1 1  -15   32   14 o   62.970   1.2755   41.463   0.9610   34.658   2.6972   45.229   1.4930   58.726   2.2964   67.214   1.1106 -8.487759 2.550917 
1 1 1  -15   32   15 o   57.964   1.3215   32.516   0.9840   38.646   2.7679   29.135   1.5268   62.007   2.2319   53.921   1.4158 8.085999 2.643050 
1 1 1  -15   32   16 o   44.280   1.5856   19.543   0.9307   20.573   2.3839   18.884   1.5268   45.181   2.6381   43.380   1.7598 1.801376 3.171211 
1 1 1  -15   32   17 o   22.597   2.7071   5.0299   0.7591   6.3037   2.1811   4.3499   1.1643   24.432   4.6317   20.763   2.8037 3.668386 5.414199 
1 1 1  -15   32   18 o   65.227   1.3306   42.702   1.2252   43.678   2.5559   41.804   2.3531   65.933   1.9383   64.520   1.8236 1.412369 2.661252 
1 1 1  -15   32   19 o   65.038   1.3802   42.489   1.2684   45.082   2.6143   40.047   2.4637   66.963   1.9520   63.113   1.9518 3.850094 2.760454 
1 1 1  -15   32   20 o   34.124   1.7747   12.211   0.7523   13.458   1.2104   10.162   1.9876   36.609   1.6531   31.639   3.1410 4.969606 3.549449 
1 1 1  -15   32   21 o   58.775   1.5701   34.695   1.2480   33.955   2.1166   35.758   3.0413   58.099   1.8216   59.451   2.5578 -1.352684 3.140122 
1 1 1  -15   32   22 o   34.979   1.9604   12.334   0.8607   12.104   1.3394   12.749   2.4084   34.661   1.9321   35.297   3.4117 -0.6354752 3.920849 
1 1 1  -15   32   23 o   25.828   2.3402   6.7487   0.7746   6.4819   1.2227   7.2100   2.1135   25.290   2.4173   26.367   4.0079 -1.077410 4.680461 
1 1 1  -15   32   24 o   75.938   1.6373   59.308   1.5678   61.606   2.4975   55.434   4.2117   78.223   1.5964   73.653   2.8592 4.570274 3.274656 
1 1 1  -15   32   25 o   33.845   2.4321   11.745   0.9782   11.554   1.4623   12.131   2.9553   33.766   2.1653   33.924   4.3556 -0.1585884 4.864179 
1 1 1  -15   32   26 o   26.765   2.9305   7.7114   0.9357   7.8612   1.4592   7.4434   2.6081   27.732   2.6309   25.798   5.2373 1.934290 5.860969 
1 1 1  -15   32   27 o   15.853   3.8289   2.5583   0.9459   2.1320   1.4623   3.3393   2.6788   14.146   4.5554   17.559   6.1555 -3.412630 7.657831 
1 1 1  -15   32   28 o   20.077   3.5781   4.0822   0.9291   2.3470   1.3885   7.5909   2.8078   14.611   4.3957   25.542   5.6470 -10.93088 7.156160 
1 1 1  -15   32   29 o   23.823   3.4686   6.9915   0.9607   8.1715   1.4285   4.5681   2.9338   28.175   2.5350   19.471   6.4573 8.704123 6.937107 
1 1 1  -15   32   30 o   32.678   3.2573   12.994   1.2115   16.687   2.0429   7.6124   2.9768   40.241   2.5383   25.115   5.9998 15.12564 6.514606 
1 1 1  -15   32   31 o   14.834   4.0916   2.0899   1.1365   2.1903   1.6804   1.8801   3.5113   14.122   4.8825   15.546   6.5670 -1.424479 8.183163 
1 1 1  -15   32   32 o   22.399   3.4853   6.6409   1.2380   10.021   1.9569   0.8202   3.3700   30.697   3.1874   14.100   6.1991 16.59652 6.970547 
1 1 1  -15   32   33 o   22.472   4.0828   5.7706   1.1455   3.9014   1.6773   9.7966   3.6127   18.103   4.6173   26.842   6.7348 -8.739111 8.165631 
1 1 1  -15   32   34 o   13.528   3.6678   1.3702   1.0594   2.6450   1.4746  -1.8831   3.7632   14.891   4.5399   12.165   5.7620 2.725646 7.335623 
1 1 1  -15   32   35 o   42.620   3.0264   21.115   1.4094   21.756   2.0644   19.735   4.4421   45.687   2.2593   39.553   5.6153 6.133091 6.052788 
1 1 1  -15   33    1 o   63.557   2.1610   40.522   1.9272   42.249   4.2056   39.060   3.5574   64.779   3.2461   62.335   2.8534 2.444633 4.321939 
1 1 1  -15   33    2 o   97.328   2.4683   95.173   3.3848   89.444   6.3560  101.699   7.2407   94.230   3.3726  100.425   3.6050 -6.195641 4.936646 
1 1 1  -15   33    3 o   87.843   2.2918   77.891   2.7980   79.611   5.0934   75.795   6.2085   88.987   2.8619   86.699   3.5805 2.288773 4.583695 
1 1 1  -15   33    4 o   49.122   2.6635   24.358   1.8498   24.349   3.7509   24.367   3.6495   49.106   3.8192   49.138   3.7136 -0.3149414E-01 5.327004 
1 1 1  -15   33    5 o   24.928   3.9415   6.6281   1.3901   8.4572   2.6081   4.5404   2.9768   28.880   4.5154   20.976   6.4616 7.904177 7.882985 
1 1 1  -15   33    6 o   67.697   2.3269   46.288   2.2201   50.064   4.4022   42.446   4.4790   70.515   3.1214   64.880   3.4518 5.635757 4.653811 
1 1 1  -15   33    7 o   70.449   2.6141   49.362   2.5660   42.132   4.5312   58.801   5.9167   64.626   3.5057   76.273   3.8786 -11.64653 5.228167 
1 1 1  -15   33    8 o   68.143   1.9633   46.565   2.6757   46.565   2.6757  ?   ?    68.143   1.9633  ?   ?       ?      ? 
1 1 1  -15   33    9 f   51.681   2.2826   26.815   2.3593   26.815   2.3593  ?   ?    51.681   2.2826  ?   ?       ?      ? 
1 1 1  -15   33   10 o   82.447   2.0884   68.217   3.4437   68.217   3.4437  ?   ?    82.447   2.0884  ?   ?       ?      ? 
1 1 1  -15   33   11 o   68.585   1.9910   47.201   2.7310   47.201   2.7310  ?   ?    68.585   1.9910  ?   ?       ?      ? 
1 1 1  -15   33   12 o   22.372   4.7073   5.2931   2.0398   5.2931   2.0398  ?   ?    22.372   4.7073  ?   ?       ?      ? 
1 1 1  -15   33   13 o   17.202   4.7053   3.1212   1.6650   3.1212   1.6650  ?   ?    17.202   4.7053  ?   ?       ?      ? 
1 1 1  -15   33   14 o   33.157   3.4791   11.136   2.3071   11.136   2.3071  ?   ?    33.157   3.4791  ?   ?       ?      ? 
1 1 1  -15   33   15 o   37.671   1.4689   14.187   0.6546   14.478   1.9968   14.045   0.9738   37.901   2.6342   37.441   1.3005 0.4600906 2.937761 
1 1 1  -15   33   16 o   34.487   1.7455   11.568   0.7464   13.418   2.2088   10.623   1.1274   36.438   3.0308   32.536   1.7326 3.901779 3.491087 
1 1 1  -15   33   17 o   71.414   1.4419   50.878   1.4260   54.635   3.3024   48.021   2.5098   73.677   2.2411   69.151   1.8147 4.526711 2.883732 
1 1 1  -15   33   18 o   49.758   1.6127   25.058   1.0826   24.263   2.5989   25.627   1.8555   49.013   2.6512   50.502   1.8370 -1.488697 3.225489 
1 1 1  -15   33   19 o   37.952   1.7741   14.306   0.9224   16.217   2.2364   12.964   1.5698   40.031   2.7934   35.873   2.1880 4.157295 3.548262 
1 1 1  -15   33   20 o   82.612   1.7917   69.139   2.0861   71.765   4.0427   66.340   4.3100   84.284   2.3983   80.940   2.6625 3.343689 3.583384 
1 1 1  -15   33   21 o   9.3427   3.0188  -0.8417   0.8178  -0.6636   1.3117  -1.1366   2.1719   8.2311   3.7242   10.454   4.7522 -2.223241 6.037641 
1 1 1  -15   33   22 o   48.647   1.7527   24.046   1.1161   24.220   1.8278   23.774   2.8662   49.019   1.8644   48.275   2.9686 0.7439499 3.505492 
1 1 1  -15   33   23 o   19.163   2.8569   3.6027   0.6727   2.6327   1.0045   5.5695   2.0367   15.723   3.2997   22.602   4.6648 -6.878682 5.713871 
1 1 1  -15   33   24 o   29.485   2.2161   8.6174   0.8661   7.4404   1.3855   10.580   2.3101   27.028   2.5631   31.943   3.6161 -4.915119 4.432292 
1 1 1  -15   33   25 o   21.037   3.2143   4.7289   0.8029   4.6234   1.1827   4.9521   2.5006   21.246   2.7833   20.827   5.7948 0.4191608 6.428542 
1 1 1  -15   33   26 o   17.791   3.6627   3.3564   0.9185   2.4699   1.4623   4.8538   2.4699   15.053   4.5073   20.530   5.7744 -5.476643 7.325304 
1 1 1  -15   33   27 o   34.799   3.1286   13.851   1.2326   15.646   1.9415   10.730   3.3761   39.086   2.4836   30.512   5.7433 8.574730 6.257270 
1 1 1  -15   33   28 o   32.858   2.8064   11.602   1.1210   11.781   1.7295   11.271   3.1857   33.843   2.5552   31.873   4.9974 1.969332 5.612740 
1 1 1  -15   33   29 o   8.3868   3.0149  -2.3002   0.6739  -2.8385   0.8724  -0.4731   2.9614   4.2509   2.1468   12.523   5.6346 -8.271944 6.029707 
1 1 1  -15   33   30 o   12.129   3.7890   0.2924   1.0027   0.8632   1.3271  -1.4715   4.1011   10.700   4.2189   13.557   6.2950 -2.857897 7.578033 
1 1 1  -15   33   31 o   18.294   3.8423   4.0581   1.1563   5.2900   1.8432   1.9845   3.1027   21.459   4.4446   15.130   6.2690 6.329116 7.684692 
1 1 1  -15   33   32 o   10.421   3.4926  -1.1752   1.0790  -1.8248   1.6005   0.1690   3.3116   7.6595   3.6697   13.183   5.9436 -5.523522 6.985190 
1 1 1  -15   33   33 o   17.551   4.3591   3.6541   1.1404   2.9368   1.6189   5.3637   3.8584   15.686   4.7519   19.417   7.3093 -3.730286 8.718168 
1 1 1  -15   33   34 o   21.670   4.1273   5.7104   1.0494   5.1395   1.4131   7.3574   4.0765   21.776   3.2447   21.565   7.5902 0.2109375 8.254664 
1 1 1  -15   33   35 o   13.857   4.0548   1.8836   1.1723   2.0675   1.6558   1.4377   4.0151   13.294   4.8213   14.421   6.5207 -1.127282 8.109572 
1 1 1  -15   34    1 o   60.561   2.1417   36.938   1.8323   39.220   3.6925   34.689   3.6372   62.428   2.9574   58.693   3.0985 3.734962 4.283365 
1 1 1  -15   34    2 o  112.972   2.5884  128.855   4.1333  128.222   8.1070  129.512   8.4326  112.708   3.5965  113.235   3.7235 -0.5278244 5.176779 
1 1 1  -15   34    3 o   21.707   4.2124   5.0098   1.3548   3.5574   3.2102   6.0703   2.3439   19.438   6.7458   23.976   5.0468 -4.538031 8.424710 
1 1 1  -15   34    4 o   66.746   2.4407   44.686   2.2916   51.453   4.9582   38.870   4.2609   71.415   3.4714   62.078   3.4319 9.337433 4.881425 
1 1 1  -15   34    5 o   94.126   2.3536   89.404   3.1293   85.749   6.3222   92.986   6.1962   92.196   3.4287   96.056   3.2253 -3.860298 4.707255 
1 1 1  -15   34    6 o  101.898   2.4247  104.367   3.4764   97.825   6.4696  111.965   7.5141   98.498   3.2841  105.298   3.5680 -6.800400 4.849369 
1 1 1  -15   34    7 o  106.402   2.5514  114.355   3.8368  112.285   7.4834  116.533   7.8735  105.432   3.5489  107.372   3.6665 -1.939865 5.102744 
1 1 1  -15   34    8 o   44.258   2.3565   19.679   2.0859   19.679   2.0859  ?   ?    44.258   2.3565  ?   ?       ?      ? 
1 1 1  -15   34    9 o   58.306   1.9916   34.115   2.3224   34.115   2.3224  ?   ?    58.306   1.9916  ?   ?       ?      ? 
1 1 1  -15   34   10 o   51.726   2.3548   26.892   2.4361   26.892   2.4361  ?   ?    51.726   2.3548  ?   ?       ?      ? 
1 1 1  -15   34   11 o   42.831   2.4350   18.450   2.0859   18.450   2.0859  ?   ?    42.831   2.4350  ?   ?       ?      ? 
1 1 1  -15   34   12 o   49.826   2.4261   24.978   2.4177   24.978   2.4177  ?   ?    49.826   2.4261  ?   ?       ?      ? 
1 1 1  -15   34   13 o   23.236   3.3779   5.4682   1.5698   5.4682   1.5698  ?   ?    23.236   3.3779  ?   ?       ?      ? 
1 1 1  -15   34   14 o   93.553   2.2756   88.040   4.2578   88.040   4.2578  ?   ?    93.553   2.2756  ?   ?       ?      ? 
1 1 1  -15   34   15 o   47.586   2.3079   22.788   2.1965   22.788   2.1965  ?   ?    47.586   2.3079  ?   ?       ?      ? 
1 1 1  -15   34   16 o   17.711   2.5904   3.2386   0.5450   3.2778   1.6620   3.2195   0.8110   17.540   4.6580   17.882   2.2677 -0.3413620 5.180710 
1 1 1  -15   34   17 o   61.399   1.3833   37.555   1.1739   40.762   2.7433   35.156   2.0521   63.633   2.1556   59.165   1.7342 4.468525 2.766576 
1 1 1  -15   34   18 f   24.733   2.2878   6.1242   0.7448   9.5386   1.7971   3.7079   1.2718   30.680   2.9288   18.785   3.5153 11.89443 4.575513 
1 1 1  -15   34   19 o   17.442   3.4073   3.2159   0.8370   3.4529   2.1074   3.0597   1.3885   17.979   5.4166   16.905   4.1353 1.074226 6.814680 
1 1 1  -15   34   20 o   33.691   2.0750   11.537   0.9669   11.603   2.2026   11.486   1.7234   33.709   3.2671   33.674   2.5590 0.3501129E-01 4.150000 
1 1 1  -15   34   21 o   11.384   3.2217   0.7814   0.6892   0.7465   1.0199   0.8540   2.1258   9.8966   3.7489   12.871   5.2405 -2.974505 6.443381 
1 1 1  -15   34   22 o   18.644   2.9599   3.9329   0.8182   5.8399   1.4561   1.4868   1.8678   23.884   3.0483   13.404   5.0745 10.48060 5.919699 
1 1 1  -15   34   23 o   27.873   2.7466   8.7593   0.9062   10.497   1.5084   6.1440   2.2702   32.151   2.3457   23.594   4.9672 8.557053 5.493200 
1 1 1  -15   34   24 o   15.893   3.5592   2.4091   0.8195   1.3455   1.2380   4.4913   2.4238   11.881   4.1827   19.906   5.7600 -8.024977 7.118486 
1 1 1  -15   34   25 o   34.731   2.1052   12.540   0.9370   12.915   1.5145   11.932   2.4576   35.666   2.1231   33.795   3.6360 1.870872 4.210479 
1 1 1  -15   34   26 o   12.946   3.3197   1.1456   0.8918   2.4822   1.4162  -1.1274   2.4084   15.032   4.4201   10.859   4.9544 4.172759 6.639493 
1 1 1  -15   34   27 o   12.223   3.5077   0.3889   0.9814   1.7326   1.3947  -2.8017   3.3116   12.965   4.4514   11.481   5.4224 1.484486 7.015494 
1 1 1  -15   34   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   34   29 o   14.730   3.5639   1.8420   1.0689   3.6557   1.7111  -1.1766   2.8477   17.831   4.7224   11.630   5.3389 6.201422 7.127746 
1 1 1  -15   34   30 f   16.701   3.7726   3.1257   1.1212   4.4390   1.7449   0.7649   3.1365   19.588   4.5390   13.813   6.0271 5.775640 7.545118 
1 1 1  -15   34   31 o   28.293   3.8338   10.551   1.2768   12.746   1.9907   6.6263   3.5604   34.786   2.8613   21.800   7.1137 12.98652 7.667543 
1 1 1  -15   34   32 o   11.957   3.8913   0.2191   0.9086  -0.3871   1.1704   2.3224   4.0612   7.8436   3.5350   16.071   6.9333 -8.227236 7.782504 
1 1 1  -15   34   33 o   17.743   3.7726   3.6864   1.2467   5.5818   1.7203  -1.3025   4.5281   22.006   4.0613   13.481   6.3590 8.525374 7.545286 
1 1 1  -15   34   34 o   26.949   3.9718   9.1604   1.2687   8.8750   1.8954   9.7382   3.8369   28.485   3.3271   25.412   7.2132 3.072908 7.943501 
1 1 1  -15   35    1 o   34.269   3.6020   12.350   1.6567   14.233   3.1365   10.242   3.5113   37.452   4.1874   31.087   5.8620 6.364883 7.203983 
1 1 1  -15   35    2 o   94.659   2.3410   90.357   3.1316   86.575   6.0887   94.363   6.4481   92.628   3.2867   96.691   3.3344 -4.063606 4.681904 
1 1 1  -15   35    3 o   40.592   2.5777   16.292   1.4383   19.544   3.4929   14.014   2.4453   43.917   3.9767   37.267   3.2808 6.649681 5.155337 
1 1 1  -15   35    4 o   17.811   4.7051   2.3171   1.6535   0.6728   3.2932   3.9752   3.3208   15.434   6.4306   20.188   6.8701 -4.754641 9.410175 
1 1 1  -15   35    5 o   50.628   2.5483   25.939   1.8184   22.945   3.5543   29.076   3.7233   47.613   3.7325   53.642   3.4704 -6.029278 5.096610 
1 1 1  -15   35    6 o   71.792   2.3961   52.130   2.4276   56.344   4.8783   47.957   4.8323   74.709   3.2649   68.875   3.5080 5.833916 4.792204 
1 1 1  -15   35    7 o   54.430   2.4273   29.778   1.8558   27.461   3.4130   32.539   4.0673   52.149   3.2723   56.711   3.5860 -4.562252 4.854649 
1 1 1  -15   35    8 o   44.489   2.6930   19.928   2.3962   19.928   2.3962  ?   ?    44.489   2.6930  ?   ?       ?      ? 
1 1 1  -15   35    9 o   42.322   2.4425   18.017   2.0675   18.017   2.0675  ?   ?    42.322   2.4425  ?   ?       ?      ? 
1 1 1  -15   35   10 o   34.869   2.4713   12.236   1.7234   12.236   1.7234  ?   ?    34.869   2.4713  ?   ?       ?      ? 
1 1 1  -15   35   11 o   76.275   2.0279   58.445   3.0935   58.445   3.0935  ?   ?    76.275   2.0279  ?   ?       ?      ? 
1 1 1  -15   35   12 o   37.945   2.5624   14.506   1.9446   14.506   1.9446  ?   ?    37.945   2.5624  ?   ?       ?      ? 
1 1 1  -15   35   13 o   20.000   4.8757   4.2701   1.9354   4.2701   1.9354  ?   ?    20.000   4.8757  ?   ?       ?      ? 
1 1 1  -15   35   14 o   48.806   2.6468   24.029   2.5835   24.029   2.5835  ?   ?    48.806   2.6468  ?   ?       ?      ? 
1 1 1  -15   35   15 o   43.638   2.8687   19.258   2.5037   19.258   2.5037  ?   ?    43.638   2.8687  ?   ?       ?      ? 
1 1 1  -15   35   16 o   12.730   2.8185   1.5258   0.4779   0.9124   1.8954   1.7326   0.6390   12.581   5.0163   12.879   2.5717 -0.2979193 5.637040 
1 1 1  -15   35   17 o   17.666   2.9915   3.0937   0.6581   4.2885   1.9907   2.5037   0.9830   19.930   4.9985   15.401   3.2880 4.528437 5.983035 
1 1 1  -15   35   18 o   35.575   1.6553   12.822   0.8215   12.349   1.7910   13.222   1.5176   34.933   2.5634   36.217   2.0951 -1.284172 3.310683 
1 1 1  -15   35   19 o   35.466   1.7476   12.501   0.8588   14.905   2.0275   10.734   1.4899   38.340   2.6441   32.592   2.2857 5.747841 3.495139 
1 1 1  -15   35   20 o   32.396   2.2656   10.259   0.9944   14.334   2.5620   7.6739   1.6251   37.363   3.4286   27.429   2.9624 9.934031 4.531148 
1 1 1  -15   35   21 o   27.577   2.9477   8.0639   1.0946   10.712   2.3378   5.7323   2.0582   32.194   3.6308   22.960   4.6447 9.234560 5.895386 
1 1 1  -15   35   22 o   9.8726   2.7812  -0.2128   0.6809   1.2687   0.9861  -3.5174   2.1995   11.274   3.7437   8.4708   4.1139 2.803643 5.562341 
1 1 1  -15   35   23 o   28.973   2.4409   7.9319   0.8987   5.8522   1.3425   12.144   2.7187   23.908   2.8075   34.037   3.9938 -10.12886 4.881851 
1 1 1  -15   35   24 o   10.407   3.2279   0.1286   0.6931  -0.0215   0.9615   0.5161   2.4822   7.8595   3.3820   12.954   5.4990 -5.094070 6.455798 
1 1 1  -15   35   25 o   44.328   2.1289   20.721   1.2380   22.429   2.0951   18.254   3.0259   46.930   2.2321   41.727   3.6259 5.203876 4.257879 
1 1 1  -15   35   26 o   21.450   3.6127   5.3832   0.9834   5.9597   1.4561   4.1841   3.0290   23.951   3.0398   18.949   6.5548 5.002087 7.225362 
1 1 1  -15   35   27 o   11.132   3.4514  -0.0410   0.9425   0.7434   1.3486  -1.8616   3.1304   10.561   4.2241   11.703   5.4594 -1.142054 6.902724 
1 1 1  -15   35   28 o   26.939   3.5015   7.9003   1.0789   7.2991   1.5790   9.1976   3.4068   26.463   2.9835   27.415   6.3357 -0.9524288 7.003024 
1 1 1  -15   35   29 o   13.332   3.3944   1.0624   1.0165   3.0966   1.6128  -2.4054   2.7494   16.332   4.6897   10.332   4.9086 6.000014 6.788779 
1 1 1  -15   35   30 o   20.565   3.9263   5.3116   1.2736   6.7523   1.9292   2.5129   3.7478   24.851   3.8815   16.279   6.8261 8.571880 7.852512 
1 1 1  -15   35   31 f   28.899   3.5377   9.2816   1.1719   7.9503   1.7050   12.208   3.7478   27.254   3.1279   30.544   6.3464 -3.290182 7.075370 
1 1 1  -15   35   32 o   17.472   3.6845   3.6742   1.0942   4.9889   1.5206   0.3011   3.9014   21.015   3.7532   13.929   6.3416 7.086331 7.369002 
1 1 1  -15   35   33 o   17.913   3.7713   4.0950   1.0752   4.9244   1.5698   2.2917   3.4130   20.701   3.9337   15.126   6.4355 5.574961 7.542523 
1 1 1  -15   36    1 o   87.129   2.4854   76.748   3.0608   80.127   6.2822   73.537   5.9689   88.994   3.5296   85.264   3.5002 3.729622 4.970884 
1 1 1  -15   36    2 o   16.684   4.4173   2.2035   1.3666   1.7295   2.3531   2.8600   3.2594   15.056   5.6971   18.311   6.7523 -3.254519 8.834613 
1 1 1  -15   36    3 o   58.632   2.3577   34.419   1.9377   39.530   4.3192   30.259   3.5144   62.522   3.4542   54.742   3.2099 7.779259 4.715398 
1 1 1  -15   36    4 o   21.284   4.1802   4.5284   1.3187   2.4730   2.2456   7.4527   3.1949   16.248   5.6417   26.321   6.1699 -10.07301 8.360413 
1 1 1  -15   36    5 o   71.712   2.4474   52.044   2.4233   51.895   5.5357   52.159   4.3100   71.518   3.8702   71.907   2.9969 -0.3894348 4.894890 
1 1 1  -15   36    6 o   17.241   4.6559   1.8837   1.6428   0.0584   3.1089   3.9291   3.4836   14.285   6.1118   20.198   7.0254 -5.913157 9.311893 
1 1 1  -15   36    7 f   13.200   4.3279   1.7111   1.3179   1.7111   1.3179  ?   ?    13.200   4.3279  ?   ?       ?      ? 
1 1 1  -15   36    8 o   23.643   3.6577   5.6709   1.7295   5.6709   1.7295  ?   ?    23.643   3.6577  ?   ?       ?      ? 
1 1 1  -15   36    9 o   25.510   4.0702   6.6294   2.0767   6.6294   2.0767  ?   ?    25.510   4.0702  ?   ?       ?      ? 
1 1 1  -15   36   10 o   54.338   2.4649   29.731   2.6788   29.731   2.6788  ?   ?    54.338   2.4649  ?   ?       ?      ? 
1 1 1  -15   36   11 o   31.066   2.7046   9.7321   1.6804   9.7321   1.6804  ?   ?    31.066   2.7046  ?   ?       ?      ? 
1 1 1  -15   36   12 o   24.150   3.5617   5.9228   1.7203   5.9228   1.7203  ?   ?    24.150   3.5617  ?   ?       ?      ? 
1 1 1  -15   36   13 f   58.379   2.2312   34.308   2.6051   34.308   2.6051  ?   ?    58.379   2.2312  ?   ?       ?      ? 
1 1 1  -15   36   14 o   28.726   2.7484   8.3405   1.5790   8.3405   1.5790  ?   ?    28.726   2.7484  ?   ?       ?      ? 
1 1 1  -15   36   15 o   23.063   3.8361   5.4374   1.7695   5.4374   1.7695  ?   ?    23.063   3.8361  ?   ?       ?      ? 
1 1 1  -15   36   16 o   23.831   3.5578   5.7999   1.6957   5.7999   1.6957  ?   ?    23.831   3.5578  ?   ?       ?      ? 
1 1 1  -15   36   17 o   50.423   1.4052   24.396   0.8779   29.930   2.6419   21.642   1.3148   54.411   2.4278   46.435   1.4158 7.976120 2.810413 
1 1 1  -15   36   18 o   26.837   2.3230   7.1846   0.7897   8.0517   2.2303   6.7092   1.2227   27.921   3.9938   25.753   2.3738 2.167997 4.646008 
1 1 1  -15   36   19 o   25.665   2.6007   6.5197   0.8929   8.3589   2.3562   5.3975   1.4377   28.354   4.1550   22.975   3.1288 5.378799 5.201309 
1 1 1  -15   36   20 o   36.642   1.9889   13.755   1.0200   12.945   2.1719   14.472   1.9231   35.556   3.0542   37.729   2.5485 -2.172684 3.977838 
1 1 1  -15   36   21 o   18.641   3.4736   3.8586   0.9255   3.3915   2.1289   4.2179   1.6374   17.595   5.4735   19.686   4.2783 -2.091572 6.947124 
1 1 1  -15   36   22 o   12.270   3.3968   0.8302   0.7823  -0.0461   1.1919   2.5037   2.2764   8.6972   3.7542   15.842   5.6622 -7.145198 6.793685 
1 1 1  -15   36   23 o   17.112   3.5921   3.2019   0.9000   3.2809   1.4469   3.0720   2.3808   17.282   4.2175   16.941   5.8160 0.3410130 7.184209 
1 1 1  -15   36   24 o   11.889   3.4661   0.4642   0.8025  -0.4301   1.1704   2.4146   2.5528   7.9461   3.5599   15.831   5.9482 -7.885254 6.932128 
1 1 1  -15   36   25 o   15.700   3.8902   2.4801   0.9322   2.2764   1.3425   2.9430   3.0505   14.399   4.3202   17.000   6.4707 -2.600617 7.780348 
1 1 1  -15   36   26 o   9.8538   3.1740  -0.5566   0.8412   0.0676   1.2073  -1.9907   2.7740   8.8532   3.7990   10.854   5.0857 -2.001132 6.347943 
1 1 1  -15   36   27 o   16.643   3.9272   2.9779   0.9723   3.0198   1.3824   2.8785   3.2778   16.400   4.1970   16.885   6.6391 -0.4851151 7.854471 
1 1 1  -15   36   28 f   12.325   3.5342   0.1559   1.0798   2.0490   1.5544  -4.1503   3.5359   13.737   4.7003   10.913   5.2791 2.823912 7.068347 
1 1 1  -15   36   29 o   11.557   3.4320  -0.0392   1.0581   1.6835   1.6773  -2.9829   2.8662   12.958   4.8308   10.155   4.8764 2.802432 6.864087 
1 1 1  -15   36   30 o   17.689   3.3469   3.3644   1.1798   6.2331   1.8309  -1.8340   3.3178   23.751   3.8544   11.627   5.4726 12.12348 6.693723 
1 1 1  -15   36   31 o   18.629   4.1275   4.2726   1.1867   4.9152   1.6097   2.4699   4.5158   20.775   4.0175   16.482   7.2114 4.293880 8.254993 
1 1 1  -15   36   32 o   10.093   3.2110  -0.5673   0.8655   0.7342   1.1366  -4.7217   3.6280   9.7652   3.8873   10.422   5.1119 -0.6563482 6.422085 
1 1 1  -15   36   33 o   43.783   2.5532   20.263   1.2650   18.361   1.8063   24.708   4.2209   41.999   2.1505   45.568   4.6315 -3.568752 5.106393 
1 1 1  -15   37    1 o   30.019   4.0679   9.6143   1.6590   9.5631   3.1672   9.6706   3.4836   30.005   5.4814   30.032   6.0122 -0.2657509E-01 8.135888 
1 1 1  -15   37    2 o   49.183   3.1087   24.710   2.1604   25.909   4.3254   23.513   4.3162   50.399   4.2911   47.966   4.4992 2.433781 6.217424 
1 1 1  -15   37    3 o   40.358   3.2972   16.561   1.8701   14.309   3.4529   19.221   4.0796   37.395   4.6169   43.321   4.7086 -5.925938 6.594455 
1 1 1  -15   37    4 o   14.203   4.2579   0.4234   1.3705   0.4823   2.1719   0.3226   3.7140   12.625   5.2389   15.780   6.7137 -3.155718 8.515810 
1 1 1  -15   37    5 o   67.984   2.7031   47.000   2.5966   49.389   5.2070   44.624   5.1794   69.733   3.7335   66.235   3.9098 3.498314 5.406121 
1 1 1  -15   37    6 o   55.088   3.1189   31.026   2.4283   32.502   4.8875   29.568   4.8261   56.412   4.3320   53.764   4.4882 2.647396 6.237819 
1 1 1  -15   37    7 o   59.596   2.4872   35.767   2.9645   35.767   2.9645  ?   ?    59.596   2.4872  ?   ?       ?      ? 
1 1 1  -15   37    8 o   78.679   2.2334   62.257   3.5144   62.257   3.5144  ?   ?    78.679   2.2334  ?   ?       ?      ? 
1 1 1  -15   37    9 o   53.941   2.5229   29.313   2.7218   29.313   2.7218  ?   ?    53.941   2.5229  ?   ?       ?      ? 
1 1 1  -15   37   10 o   17.797   4.8612   3.3669   1.7787   3.3669   1.7787  ?   ?    17.797   4.8612  ?   ?       ?      ? 
1 1 1  -15   37   11 o   31.622   3.2496   10.141   2.0552   10.141   2.0552  ?   ?    31.622   3.2496  ?   ?       ?      ? 
1 1 1  -15   37   12 o   13.611   5.3183   1.2472   2.0951   1.2472   2.0951  ?   ?    13.611   5.3183  ?   ?       ?      ? 
1 1 1  -15   37   13 o   33.401   3.5915   11.369   2.3992   11.369   2.3992  ?   ?    33.401   3.5915  ?   ?       ?      ? 
1 1 1  -15   37   14 o   47.965   2.6996   23.273   2.5897   23.273   2.5897  ?   ?    47.965   2.6996  ?   ?       ?      ? 
1 1 1  -15   37   15 o   10.238   4.5426  -0.5560   1.8616  -0.5560   1.8616  ?   ?    10.238   4.5426  ?   ?       ?      ? 
1 1 1  -15   37   16 o   40.987   3.0167   17.093   2.4730   17.093   2.4730  ?   ?    40.987   3.0167  ?   ?       ?      ? 
1 1 1  -15   37   17 o   34.311   2.8786   11.981   1.9753   11.981   1.9753  ?   ?    34.311   2.8786  ?   ?       ?      ? 
1 1 1  -15   37   18 o   16.655   2.7535   3.0613   0.6362   1.9415   1.6128   3.7908   1.0506   14.006   4.7878   19.304   2.7213 -5.297573 5.507080 
1 1 1  -15   37   19 o   11.595   3.3125   0.6217   0.7638   1.8002   2.1565  -0.0246   1.1827   14.466   5.4597   8.7250   3.7526 5.740835 6.624984 
1 1 1  -15   37   20 f   19.292   3.2624   4.1320   0.8824   3.3423   1.9139   4.8077   1.6374   17.441   5.1415   21.143   4.0173 -3.701365 6.524856 
1 1 1  -15   37   21 f   13.818   3.4313   1.8323   0.8348   2.4637   1.7910   1.2810   1.5636   15.290   5.0453   12.346   4.6520 2.944092 6.862661 
1 1 1  -15   37   22 o   17.621   4.2155   3.3803   1.2473   3.1334   2.3777   3.6526   2.6235   17.060   5.8133   18.183   6.1063 -1.122887 8.431008 
1 1 1  -15   37   23 o   50.693   2.0379   27.361   1.2052   29.212   1.8309   23.796   3.5267   53.767   1.7026   47.618   3.7031 6.149864 4.075765 
1 1 1  -15   37   24 o   14.460   3.6326   0.6596   0.9906  -1.8678   1.5053   5.5235   2.8969   7.4669   3.5729   21.453   6.3260 -13.98650 7.265295 
1 1 1  -15   37   25 o   28.214   3.5498   10.375   1.1152   13.271   1.7295   5.1179   3.1396   35.968   2.4043   20.459   6.6800 15.50887 7.099519 
1 1 1  -15   37   26 o   18.338   3.5826   3.8613   1.0022   4.8783   1.4776   1.7172   3.1150   21.489   3.4381   15.187   6.2864 6.301781 7.165141 
1 1 1  -15   37   27 o   12.152   3.5839   0.5354   1.0474   1.5176   1.6527  -1.1643   2.8600   12.693   4.7827   11.612   5.3389 1.081325 7.167835 
1 1 1  -15   37   28 o   15.364   4.0455   2.4670   1.0531   2.4054   1.5237   2.6051   3.4099   14.528   4.6473   16.200   6.6232 -1.671152 8.091028 
1 1 1  -15   37   29 o   13.923   4.1140   1.5693   1.1046   1.0537   1.5667   2.8017   3.7448   11.435   4.5602   16.410   6.8486 -4.974235 8.227939 
1 1 1  -15   37   30 o   13.625   3.8382   1.5822   1.0290   2.0183   1.4561   0.5315   3.5082   13.410   4.5493   13.841   6.1830 -0.4313889 7.676322 
1 1 1  -15   37   31 o   9.8282   3.3091  -0.8149   0.8898  -0.1874   1.1674  -2.8262   3.7417   8.0901   3.5924   11.566   5.5582 -3.476355 6.618109 
1 1 1  -15   37   32 o   23.767   4.4314   6.5559   1.1177   5.0596   1.4623   11.409   4.7432   21.477   3.4043   26.056   8.1828 -4.579584 8.862731 
1 1 1  -15   38    1 f   26.868   4.4206   7.7311   1.6160   7.0687   2.8201   8.6200   3.7847   25.647   5.6502   28.088   6.8001 -2.441408 8.841171 
1 1 1  -15   38    2 o   54.621   2.4806   30.036   1.9036   34.449   4.1748   26.336   3.4990   58.267   3.5825   50.976   3.4320 7.290691 4.961186 
1 1 1  -15   38    3 o   24.486   4.7530   6.5185   1.7380   8.1101   3.3208   4.7708   3.6465   27.371   6.2079   21.600   7.1991 5.771212 9.506009 
1 1 1  -15   38    4 o   14.079   4.4306  -2.1536   1.8699  -5.1517   3.6096   1.0691   3.8799   11.277   5.4289   16.881   7.0034 -5.603903 8.861161 
1 1 1  -15   38    5 f   12.527   4.0817  -2.5162   1.6966  -1.5053   3.2563  -3.6157   3.5420   13.007   5.8775   12.047   5.6654 0.9607763 8.163421 
1 1 1  -15   38    6 o   81.891   2.6821   67.037   3.0148   76.944   7.2868   60.045   5.1425   86.806   4.1972   76.976   3.3403 9.830406 5.364140 
1 1 1  -15   38    7 o   17.521   4.9359   3.2532   1.8033   3.2532   1.8033  ?   ?    17.521   4.9359  ?   ?       ?      ? 
1 1 1  -15   38    8 o   10.210   4.2255   0.3195   1.4070   0.3195   1.4070  ?   ?    10.210   4.2255  ?   ?       ?      ? 
1 1 1  -15   38    9 o   6.4473   3.1224  -2.0644   1.2503  -2.0644   1.2503  ?   ?    6.4473   3.1224  ?   ?       ?      ? 
1 1 1  -15   38   10 o   31.461   2.5144   9.9871   1.5821   9.9871   1.5821  ?   ?    31.461   2.5144  ?   ?       ?      ? 
1 1 1  -15   38   11 o   36.766   2.5902   13.652   1.9046   13.652   1.9046  ?   ?    36.766   2.5902  ?   ?       ?      ? 
1 1 1  -15   38   12 o   16.486   5.6418   2.6726   2.2395   2.6726   2.2395  ?   ?    16.486   5.6418  ?   ?       ?      ? 
1 1 1  -15   38   13 o   24.548   4.8658   6.4666   2.3040   6.4666   2.3040  ?   ?    24.548   4.8658  ?   ?       ?      ? 
1 1 1  -15   38   14 o   37.172   2.8470   14.027   2.1166   14.027   2.1166  ?   ?    37.172   2.8470  ?   ?       ?      ? 
1 1 1  -15   38   15 o   31.955   2.4803   10.337   1.5852   10.337   1.5852  ?   ?    31.955   2.4803  ?   ?       ?      ? 
1 1 1  -15   38   16 o   22.865   3.5940   5.3791   1.6435   5.3791   1.6435  ?   ?    22.865   3.5940  ?   ?       ?      ? 
1 1 1  -15   38   17 o   63.681   2.7618   41.294   3.5174   41.294   3.5174  ?   ?    63.681   2.7618  ?   ?       ?      ? 
1 1 1  -15   38   18 f   13.358   3.3059   1.1072   0.5857   4.1103   2.4361   0.1567   0.7711   19.215   5.8307   7.5004   3.1175 11.71463 6.611794 
1 1 1  -15   38   19 o   24.932   2.2336   6.2129   0.7663   7.9810   1.8678   4.9828   1.2995   27.811   3.3580   22.053   2.9462 5.757824 4.467191 
1 1 1  -15   38   20 o   21.510   3.3337   4.8447   0.9461   7.1117   2.4637   3.4314   1.5360   25.340   5.0402   17.679   4.3647 7.661369 6.667403 
1 1 1  -15   38   21 f   20.349   3.3837   4.6352   0.9524   4.2271   2.1012   4.9736   1.7418   19.340   5.2840   21.358   4.2281 -2.017427 6.767387 
1 1 1  -15   38   22 o   14.208   3.3556   1.5443   0.9607  -0.9062   2.0029   3.8031   1.8463   10.034   4.5619   18.381   4.9225 -8.346704 6.711275 
1 1 1  -15   38   23 o   23.752   3.3678   6.5780   0.9024   7.1885   1.3271   5.2808   2.8201   26.475   2.5063   21.030   6.2519 5.445547 6.735541 
1 1 1  -15   38   24 o   11.084   3.3721   0.2309   0.8816   0.7465   1.3179  -0.8110   2.6634   10.515   4.1858   11.654   5.2880 -1.139133 6.744124 
1 1 1  -15   38   25 o   11.451   3.6182  -0.5487   0.8902  -1.7510   1.2349   2.5559   3.1887   6.5534   3.1600   16.348   6.5100 -9.794467 7.236397 
1 1 1  -15   38   26 o   26.734   3.8088   9.4338   1.1733   11.471   1.7326   5.1610   3.6342   33.299   2.6016   20.169   7.1597 13.13058 7.617692 
1 1 1  -15   38   27 o   13.606   3.9164   1.3950   1.0915   1.7940   1.5821   0.5069   3.5205   13.110   4.7169   14.102   6.2533 -0.9923429 7.832790 
1 1 1  -15   38   28 o   12.111   3.5296   0.6636   0.9780   1.6558   1.4131  -1.5667   3.1764   12.537   4.4632   11.686   5.4692 0.8513460 7.059206 
1 1 1  -15   38   29 f   22.895   4.3527   6.2766   1.2128   5.0872   1.7172   9.1361   4.1288   20.999   4.2373   24.791   7.6045 -3.791336 8.705318 
1 1 1  -15   38   30 o   12.143   3.8626   0.5470   1.0319   0.1536   1.4162   1.6036   3.8031   9.3999   4.0753   14.886   6.5629 -5.485821 7.725239 
1 1 1  -15   38   31 o   14.549   3.9589   2.1531   1.0753   2.6204   1.4715   0.8847   3.9936   14.783   4.5408   14.315   6.4863 0.4686565 7.917807 
1 1 1  -15   39    1 o   72.069   2.8124   53.017   2.8448   53.198   6.1256   52.860   5.3115   72.079   4.2492   72.059   3.6855 0.2033234E-01 5.624827 
1 1 1  -15   39    2 o   19.939   4.5086   3.6876   1.4898   6.9489   3.5482   1.3271   2.5682   25.156   6.8634   14.721   5.8486 10.43506 9.017295 
1 1 1  -15   39    3 o   28.392   4.3922   8.4491   1.6605   6.4297   2.7679   11.477   4.1503   24.359   5.7641   32.425   6.6288 -8.066500 8.784404 
1 1 1  -15   39    4 o   48.679   2.8900   24.292   1.9803   25.627   3.8400   22.871   4.0888   50.128   3.8302   47.230   4.3287 2.898785 5.779916 
1 1 1  -15   39    5 o   64.847   2.8909   42.883   2.6423   40.037   4.9736   46.108   5.6371   62.600   3.9725   67.094   4.2009 -4.493965 5.781728 
1 1 1  -15   39    6 o   48.123   2.7963   23.563   1.8953   25.968   4.0765   21.473   3.5420   50.384   4.0455   45.863   3.8616 4.521366 5.592633 
1 1 1  -15   39    7 o   26.896   3.4951   7.3605   1.8801   7.3605   1.8801  ?   ?    26.896   3.4951  ?   ?       ?      ? 
1 1 1  -15   39    8 o   75.113   2.3292   56.869   3.4990   56.869   3.4990  ?   ?    75.113   2.3292  ?   ?       ?      ? 
1 1 1  -15   39    9 o   13.894   4.7603   1.8524   1.5944   1.8524   1.5944  ?   ?    13.894   4.7603  ?   ?       ?      ? 
1 1 1  -15   39   10 o   21.315   3.9386   4.7954   1.6159   4.7954   1.6159  ?   ?    21.315   3.9386  ?   ?       ?      ? 
1 1 1  -15   39   11 o   39.586   2.5531   15.848   2.0214   15.848   2.0214  ?   ?    39.586   2.5531  ?   ?       ?      ? 
1 1 1  -15   39   12 o   18.028   4.6220   3.5051   1.6742   3.5051   1.6742  ?   ?    18.028   4.6220  ?   ?       ?      ? 
1 1 1  -15   39   13 f   17.294   4.3308   3.2195   1.4961   3.2195   1.4961  ?   ?    17.294   4.3308  ?   ?       ?      ? 
1 1 1  -15   39   14 o   34.885   3.5621   12.503   2.4852   12.503   2.4852  ?   ?    34.885   3.5621  ?   ?       ?      ? 
1 1 1  -15   39   15 o   18.824   4.8925   3.8769   1.8586   3.8769   1.8586  ?   ?    18.824   4.8925  ?   ?       ?      ? 
1 1 1  -15   39   16 o   17.365   5.8133   3.1795   2.3777   3.1795   2.3777  ?   ?    17.365   5.8133  ?   ?       ?      ? 
1 1 1  -15   39   17 o   19.641   4.9427   4.2731   1.9415   4.2731   1.9415  ?   ?    19.641   4.9427  ?   ?       ?      ? 
1 1 1  -15   39   18 o   20.006   4.7356   4.4145   1.8678   4.4145   1.8678  ?   ?    20.006   4.7356  ?   ?       ?      ? 
1 1 1  -15   39   19 o   20.516   3.2644   4.6207   0.7770   4.2547   2.5620   4.7800   1.1151   19.392   5.9989   21.640   2.5765 -2.248869 6.528811 
1 1 1  -15   39   20 o   8.0845   2.5686  -1.4452   0.6940  -3.4222   1.4162   0.4547   1.3609   6.0277   2.9981   10.141   4.1716 -4.113695 5.137181 
1 1 1  -15   39   21 o   12.319   3.3269   0.9557   0.8807  -0.4301   1.8893   2.1658   1.6497   10.268   4.5635   14.369   4.8422 -4.101129 6.653728 
1 1 1  -15   39   22 o   23.567   3.0217   6.2557   0.9384   7.4987   1.7019   4.7278   2.0920   26.838   3.1707   20.296   5.1448 6.542118 6.043335 
1 1 1  -15   39   23 o   22.410   3.7734   6.0064   1.3031   8.6815   2.3624   2.7156   2.9061   28.397   4.1596   16.424   6.2970 11.97252 7.546790 
1 1 1  -15   39   24 o   14.260   3.5643   1.2450   0.7359  -0.1997   0.9923   5.3914   2.8477   7.5834   3.3467   20.937   6.2943 -13.35381 7.128678 
1 1 1  -15   39   25 o   13.155   3.5832   1.3325   0.9259   2.0152   1.3548  -0.1413   2.9245   13.578   4.3860   12.732   5.6676 0.8456249 7.166469 
1 1 1  -15   39   26 o   21.358   3.9297   5.7080   1.2190   6.7830   1.8463   3.6188   3.5881   25.072   3.6820   17.644   6.9435 7.427301 7.859342 
1 1 1  -15   39   27 f   10.947   3.4116   0.3768   0.7721   0.2212   1.0568   0.7987   2.8662   8.5441   3.6056   13.350   5.7927 -4.805473 6.823208 
1 1 1  -15   39   28 o   14.383   3.8979   1.9133   1.0852   2.6419   1.5053   0.0307   3.8891   14.956   4.5924   13.811   6.2995 1.145696 7.795764 
1 1 1  -15   39   29 f   13.895   3.7045   1.9174   0.9823   2.4637   1.4531   0.7772   3.0321   14.476   4.5257   13.313   5.8661 1.162557 7.408971 
1 1 1  -15   39   30 o   13.992   4.3885   1.0762   1.2045  -0.4485   1.6220   5.4743   4.6787   9.0940   4.1266   18.890   7.7465 -9.795973 8.777061 
1 1 1  -15   39   31 o   15.814   4.3634   2.9695   1.1580   2.6880   1.5299   3.8461   4.7647   14.793   4.6475   16.834   7.3862 -2.040679 8.726728 
1 1 1  -15   40    1 o   51.051   2.7135   26.653   1.9561   28.474   3.9291   24.846   3.8953   52.823   3.7191   49.279   3.9523 3.543758 5.427017 
1 1 1  -15   40    2 o   40.934   3.7791   17.465   2.1872   18.023   4.4052   16.914   4.3438   41.599   5.2949   40.269   5.3935 1.330299 7.558203 
1 1 1  -15   40    3 o   37.944   3.2094   14.568   1.6930   12.005   2.9645   17.980   3.9475   34.174   4.3374   41.714   4.7316 -7.540405 6.418808 
1 1 1  -15   40    4 o   26.727   4.9466   7.9436   1.8606   8.3251   3.1826   7.4066   4.4790   27.648   5.9268   25.805   7.9214 1.843105 9.893188 
1 1 1  -15   40    5 o   54.007   2.7893   29.781   2.1204   28.431   3.9690   31.328   4.5527   52.754   3.7618   55.260   4.1193 -2.506107 5.578558 
1 1 1  -15   40    6 o   52.696   2.2940   27.998   2.4177   27.998   2.4177  ?   ?    52.696   2.2940  ?   ?       ?      ? 
1 1 1  -15   40    7 o   32.637   3.2991   10.841   2.1535   10.841   2.1535  ?   ?    32.637   3.2991  ?   ?       ?      ? 
1 1 1  -15   40    8 o   13.160   4.9542   1.3855   1.7725   1.3855   1.7725  ?   ?    13.160   4.9542  ?   ?       ?      ? 
1 1 1  -15   40    9 o   30.654   3.9434   9.6614   2.4177   9.6614   2.4177  ?   ?    30.654   3.9434  ?   ?       ?      ? 
1 1 1  -15   40   10 o   41.667   3.1150   17.679   2.5958   17.679   2.5958  ?   ?    41.667   3.1150  ?   ?       ?      ? 
1 1 1  -15   40   11 o   44.970   2.8998   20.561   2.6081   20.561   2.6081  ?   ?    44.970   2.8998  ?   ?       ?      ? 
1 1 1  -15   40   12 o   26.297   4.9251   7.4772   2.4945   7.4772   2.4945  ?   ?    26.297   4.9251  ?   ?       ?      ? 
1 1 1  -15   40   13 o   27.598   4.5082   7.9718   2.4883   7.9718   2.4883  ?   ?    27.598   4.5082  ?   ?       ?      ? 
1 1 1  -15   40   14 o   35.305   3.4805   12.832   2.4576   12.832   2.4576  ?   ?    35.305   3.4805  ?   ?       ?      ? 
1 1 1  -15   40   15 o   36.169   3.2190   13.449   2.3286   13.449   2.3286  ?   ?    36.169   3.2190  ?   ?       ?      ? 
1 1 1  -15   40   16 o   25.295   3.4613   6.6140   1.7510   6.6140   1.7510  ?   ?    25.295   3.4613  ?   ?       ?      ? 
1 1 1  -15   40   17 o   56.876   2.4251   32.910   2.7587   32.910   2.7587  ?   ?    56.876   2.4251  ?   ?       ?      ? 
1 1 1  -15   40   18 o   47.541   3.1307   23.310   2.9768   23.310   2.9768  ?   ?    47.541   3.1307  ?   ?       ?      ? 
1 1 1  -15   40   19 o   39.016   2.7991   15.630   2.1842   15.630   2.1842  ?   ?    39.016   2.7991  ?   ?       ?      ? 
1 1 1  -15   40   20 o   23.498   2.9693   5.8306   0.8713   6.5864   2.4023   5.4006   1.3670   24.133   5.1312   22.863   2.9896 1.269749 5.938611 
1 1 1  -15   40   21 o   27.568   2.4918   8.0635   0.9065   11.735   2.0122   5.0534   1.6497   33.639   2.9908   21.497   3.9864 12.14146 4.983650 
1 1 1  -15   40   22 o   23.729   3.4464   6.4747   1.1116   5.1395   2.4791   7.5602   2.0152   20.799   5.7642   26.660   3.7795 -5.861458 6.892820 
1 1 1  -15   40   23 o   17.679   3.4286   3.4849   1.0454   5.8429   1.9200   0.6666   2.2948   22.859   4.3562   12.499   5.2957 10.36051 6.857169 
1 1 1  -15   40   24 o   26.088   3.5135   7.9697   1.1822   8.9610   2.0091   6.5526   2.8723   29.082   3.4542   23.093   6.1195 5.988613 7.027084 
1 1 1  -15   40   25 o   13.680   3.7072   1.4161   1.0831   2.6235   1.6712  -0.8079   3.0781   15.119   4.8701   12.241   5.5906 2.878451 7.414337 
1 1 1  -15   40   26 o   30.034   2.9365   9.6479   1.0792   8.8566   1.6282   11.204   3.2010   29.061   2.8013   31.006   5.1619 -1.945526 5.873014 
1 1 1  -15   40   27 o   22.576   3.6081   5.7053   0.9788   4.7063   1.4254   7.8950   3.1242   20.832   3.4212   24.320   6.3537 -3.487825 7.216269 
1 1 1  -15   40   28 o   15.764   4.0888   2.6470   1.0504   1.3978   1.5606   5.2193   3.2133   12.056   4.6167   19.472   6.7498 -7.416028 8.177638 
1 1 1  -15   40   29 o   22.772   3.8833   6.9947   1.1861   8.0425   1.7480   4.7831   3.6895   27.271   3.2048   18.274   7.0745 8.997530 7.766504 
1 1 1  -15   40   30 o   15.105   4.3455   2.5057   1.3306   2.6296   1.8801   2.2057   4.5527   14.639   5.1544   15.572   6.9974 -0.9324703 8.690904 
1 1 1  -15   41    1 o   54.464   2.8412   30.877   2.1467   35.709   4.1411   25.676   4.4575   59.125   3.5020   49.804   4.4750 9.320213 5.682361 
1 1 1  -15   41    2 o   37.636   4.1048   15.464   2.0609   19.025   4.0243   11.726   4.2240   42.796   4.7017   32.475   6.7299 10.32162 8.209620 
1 1 1  -15   41    3 o   57.160   3.0527   33.714   2.4651   31.556   4.7800   36.013   5.0903   55.270   4.3243   59.050   4.3101 -3.780895 6.105464 
1 1 1  -15   41    4 o   48.044   3.3171   23.927   2.2471   22.459   4.2455   25.577   4.7739   46.532   4.5619   49.555   4.8167 -3.023022 6.634125 
1 1 1  -15   41    5 o   18.818   5.1523   2.9079   1.9501   2.7894   3.6833   3.0413   4.1441   18.373   7.0777   19.262   7.4893 -0.8892536 10.30459 
1 1 1  -15   41    6 o   23.410   4.6598   5.8798   2.1043   5.8798   2.1043  ?   ?    23.410   4.6598  ?   ?       ?      ? 
1 1 1  -15   41    7 o   22.325   5.1628   5.4282   2.2610   5.4282   2.2610  ?   ?    22.325   5.1628  ?   ?       ?      ? 
1 1 1  -15   41    8 o   15.993   5.7798   2.3777   2.3777   2.3777   2.3777  ?   ?    15.993   5.7798  ?   ?       ?      ? 
1 1 1  -15   41    9 o   14.026   5.5702   1.2933   2.3286   1.2933   2.3286  ?   ?    14.026   5.5702  ?   ?       ?      ? 
1 1 1  -15   41   10 o   19.413   5.6351   4.1380   2.3163   4.1380   2.3163  ?   ?    19.413   5.6351  ?   ?       ?      ? 
1 1 1  -15   41   11 o   38.426   3.2778   15.133   2.5190   15.133   2.5190  ?   ?    38.426   3.2778  ?   ?       ?      ? 
1 1 1  -15   41   12 o   18.120   5.3550   3.5881   2.0736   3.5881   2.0736  ?   ?    18.120   5.3550  ?   ?       ?      ? 
1 1 1  -15   41   13 o   12.112   4.7623   1.0168   1.6865   1.0168   1.6865  ?   ?    12.112   4.7623  ?   ?       ?      ? 
1 1 1  -15   41   14 o   32.710   2.9161   10.955   1.9077   10.955   1.9077  ?   ?    32.710   2.9161  ?   ?       ?      ? 
1 1 1  -15   41   15 o   8.7270   3.9449  -0.6697   1.4684  -0.6697   1.4684  ?   ?    8.7270   3.9449  ?   ?       ?      ? 
1 1 1  -15   41   16 o   16.386   5.9070   2.6911   2.4822   2.6911   2.4822  ?   ?    16.386   5.9070  ?   ?       ?      ? 
1 1 1  -15   41   17 o   35.753   2.7667   13.105   1.9784   13.105   1.9784  ?   ?    35.753   2.7667  ?   ?       ?      ? 
1 1 1  -15   41   18 o   20.593   4.5591   4.7032   1.8278   4.7032   1.8278  ?   ?    20.593   4.5591  ?   ?       ?      ? 
1 1 1  -15   41   19 o   32.374   3.9902   11.118   2.5835   11.118   2.5835  ?   ?    32.374   3.9902  ?   ?       ?      ? 
1 1 1  -15   41   20 o   23.726   1.9458   5.5223   0.5672   6.8321   1.7265   4.8814   0.8448   25.530   3.3812   21.923   1.9267 3.607119 3.891672 
1 1 1  -15   41   21 o   9.0362   2.9291  -0.8081   0.8085  -0.6482   1.9476  -0.9216   1.3824   10.068   4.5477   8.0039   3.6927 2.064574 5.858130 
1 1 1  -15   41   22 o   13.055   3.2890   1.3025   0.8575   3.1857   1.8309  -0.3564   1.6128   16.655   5.0550   9.4562   4.2091 7.198324 6.577997 
1 1 1  -15   41   23 o   12.462   3.6303   0.5531   1.0738   2.3562   2.3839  -0.9247   1.9538   15.192   5.7384   9.7310   4.4484 5.461290 7.260669 
1 1 1  -15   41   24 o   14.205   3.8735   1.7163   1.1696   0.1843   2.3286   3.2625   2.3501   11.788   5.1679   16.622   5.7714 -4.833820 7.746990 
1 1 1  -15   41   25 o   14.460   3.8973   2.0563   0.9281   1.7695   1.3056   2.7617   3.2102   12.752   4.3077   16.168   6.4961 -3.416018 7.794637 
1 1 1  -15   41   26 o   12.890   3.6821   0.9050   1.0331   2.0767   1.3947  -2.4422   3.9844   13.486   4.4523   12.294   5.8659 1.192517 7.364215 
1 1 1  -15   41   27 o   13.014   3.5096   0.9305   1.0604   2.7433   1.6036  -2.6081   3.1304   15.225   4.7532   10.802   5.1650 4.422852 7.019291 
1 1 1  -15   41   28 o   14.404   3.7303   1.7330   1.1442   3.3485   1.6128  -2.2118   3.9383   16.611   4.6642   12.197   5.8228 4.413550 7.460545 
1 1 1  -15   41   29 o   13.536   3.7304   1.1507   1.1678   2.8570   1.6312  -3.1488   4.1103   15.256   4.8003   11.816   5.7116 3.440235 7.460899 
1 1 1  -15   42    1 o   42.138   3.6857   18.905   2.1598   21.363   4.1503   16.239   4.5035   45.270   4.5839   39.007   5.7728 6.263065 7.371355 
1 1 1  -15   42    2 o   48.062   3.4036   24.241   2.2737   24.846   4.1564   23.510   5.0196   48.965   4.2443   47.159   5.3220 1.805668 6.807225 
1 1 1  -15   42    3 o   85.194   2.8077   74.316   3.3499   91.321   7.3574   60.101   6.1501   94.113   3.9088   76.275   4.0315 17.83719 5.615364 
1 1 1  -15   42    4 o   46.057   3.5586   22.333   2.3144   22.788   4.5281   21.857   4.7339   46.615   4.8569   45.498   5.2024 1.117302 7.117152 
1 1 1  -15   42    5 o   22.026   5.3464   5.0330   2.1189   7.0226   3.8707   2.6266   4.6817   24.791   7.3131   19.262   7.8010 5.528725 10.69289 
1 1 1  -15   42    6 o   43.679   2.8660   19.421   2.5037   19.421   2.5037  ?   ?    43.679   2.8660  ?   ?       ?      ? 
1 1 1  -15   42    7 o   33.755   3.5266   11.714   2.3808   11.714   2.3808  ?   ?    33.755   3.5266  ?   ?       ?      ? 
1 1 1  -15   42    8 o   29.289   4.1378   8.9180   2.4238   8.9180   2.4238  ?   ?    29.289   4.1378  ?   ?       ?      ? 
1 1 1  -15   42    9 o   30.413   4.2727   9.6522   2.5989   9.6522   2.5989  ?   ?    30.413   4.2727  ?   ?       ?      ? 
1 1 1  -15   42   10 o   35.843   3.6511   13.280   2.6173   13.280   2.6173  ?   ?    35.843   3.6511  ?   ?       ?      ? 
1 1 1  -15   42   11 o   21.774   4.1696   5.1087   1.7510   5.1087   1.7510  ?   ?    21.774   4.1696  ?   ?       ?      ? 
1 1 1  -15   42   12 o   13.156   5.0025   1.4254   1.8217   1.4254   1.8217  ?   ?    13.156   5.0025  ?   ?       ?      ? 
1 1 1  -15   42   13 o   26.324   3.7227   7.2038   1.9599   7.2038   1.9599  ?   ?    26.324   3.7227  ?   ?       ?      ? 
1 1 1  -15   42   14 o   12.507   5.2462   0.5652   2.2149   0.5652   2.2149  ?   ?    12.507   5.2462  ?   ?       ?      ? 
1 1 1  -15   42   15 o   22.506   5.6920   5.7938   2.5651   5.7938   2.5651  ?   ?    22.506   5.6920  ?   ?       ?      ? 
1 1 1  -15   42   16 o   63.015   2.3449   40.452   2.9553   40.452   2.9553  ?   ?    63.015   2.3449  ?   ?       ?      ? 
1 1 1  -15   42   17 o   18.012   6.1206   3.6127   2.6358   3.6127   2.6358  ?   ?    18.012   6.1206  ?   ?       ?      ? 
1 1 1  -15   42   18 o   31.715   4.3200   10.804   2.7402   10.804   2.7402  ?   ?    31.715   4.3200  ?   ?       ?      ? 
1 1 1  -15   42   19 o   19.409   5.3422   4.3745   2.1381   4.3745   2.1381  ?   ?    19.409   5.3422  ?   ?       ?      ? 
1 1 1  -15   42   20 o   37.347   4.1087   15.044   3.0689   15.044   3.0689  ?   ?    37.347   4.1087  ?   ?       ?      ? 
1 1 1  -15   42   21 o   19.105   2.9910   3.8824   0.7501   5.5634   1.9722   2.8508   1.2104   22.171   4.6017   16.038   3.8222 6.132416 5.982024 
1 1 1  -15   42   22 o   16.611   3.9972   3.0986   1.0684   3.7970   2.7709   2.6604   1.7388   17.885   6.2614   15.337   4.9703 2.547462 7.994303 
1 1 1  -15   42   23 o   12.270   3.6183   0.1793   1.0430   3.0044   2.6788  -1.6220   1.7080   16.291   6.0987   8.2487   3.8953 8.042341 7.236520 
1 1 1  -15   42   24 o   20.329   3.6524   5.0391   1.0914   6.5556   2.1289   3.4437   2.2395   23.789   4.6401   16.869   5.6418 6.919222 7.304824 
1 1 1  -15   42   25 o   24.032   4.2458   7.6283   1.4449   8.5125   2.5190   6.4389   3.3884   26.733   4.8937   21.331   6.9397 5.401716 8.491623 
1 1 1  -15   42   26 o   15.700   3.9986   2.7481   0.9853   2.2979   1.4223   3.7632   3.2072   14.107   4.4878   17.293   6.6194 -3.185757 7.997291 
1 1 1  -15   42   27 o   10.342   3.4160  -0.9247   1.1212  -0.5499   1.7265  -1.6189   3.1979   9.2654   4.2185   11.420   5.3742 -2.154117 6.832080 
1 1 1  -15   42   28 o   10.537   3.3345  -0.6233   1.0056   0.9093   1.3885  -4.6479   3.6465   10.642   4.2738   10.432   5.1195 0.2103186 6.668906 
1 1 1  -15   43    1 o   21.448   5.4281   4.7215   2.1604   6.4297   4.0673   2.7863   4.6080   23.679   7.5947   19.218   7.7573 4.461042 10.85615 
1 1 1  -15   43    2 o   52.977   3.2302   30.082   2.2886   33.657   4.0427   25.418   5.2746   57.183   3.5350   48.771   5.4075 8.411339 6.460424 
1 1 1  -15   43    3 o   34.125   4.7809   13.154   2.2087   12.223   4.0550   14.266   4.8507   32.994   6.3726   35.256   7.1286 -2.261986 9.561721 
1 1 1  -15   43    4 f   48.127   3.7090   24.762   2.5000   26.054   4.7401   23.320   5.2900   49.718   4.7670   46.537   5.6836 3.180935 7.418097 
1 1 1  -15   43    5 o   46.508   2.9493   22.085   2.7433   22.085   2.7433  ?   ?    46.508   2.9493  ?   ?       ?      ? 
1 1 1  -15   43    6 o   24.501   4.9064   6.5526   2.3194   6.5526   2.3194  ?   ?    24.501   4.9064  ?   ?       ?      ? 
1 1 1  -15   43    7 o   28.268   3.7601   8.2852   2.1258   8.2852   2.1258  ?   ?    28.268   3.7601  ?   ?       ?      ? 
1 1 1  -15   43    8 o   54.177   2.7246   29.946   2.9522   29.946   2.9522  ?   ?    54.177   2.7246  ?   ?       ?      ? 
1 1 1  -15   43    9 o   9.3532   4.0495  -0.0768   1.3947  -0.0768   1.3947  ?   ?    9.3532   4.0495  ?   ?       ?      ? 
1 1 1  -15   43   10 o   25.995   3.8998   7.0472   2.0275   7.0472   2.0275  ?   ?    25.995   3.8998  ?   ?       ?      ? 
1 1 1  -15   43   11 o   43.478   2.4235   19.225   2.1074   19.225   2.1074  ?   ?    43.478   2.4235  ?   ?       ?      ? 
1 1 1  -15   43   12 o   9.6939   4.2527  -0.2273   1.5790  -0.2273   1.5790  ?   ?    9.6939   4.2527  ?   ?       ?      ? 
1 1 1  -15   43   13 o   34.213   3.9687   12.297   2.7156   12.297   2.7156  ?   ?    34.213   3.9687  ?   ?       ?      ? 
1 1 1  -15   43   14 o   25.869   5.0244   7.4496   2.5068   7.4496   2.5068  ?   ?    25.869   5.0244  ?   ?       ?      ? 
1 1 1  -15   43   15 o   29.809   3.2824   9.2252   1.9569   9.2252   1.9569  ?   ?    29.809   3.2824  ?   ?       ?      ? 
1 1 1  -15   43   16 o   13.164   5.6192   0.5437   2.6173   0.5437   2.6173  ?   ?    13.164   5.6192  ?   ?       ?      ? 
1 1 1  -15   43   17 o   8.3115   4.0208  -2.9645   2.0521  -2.9645   2.0521  ?   ?    8.3115   4.0208  ?   ?       ?      ? 
1 1 1  -15   43   18 o   12.232   4.7175   1.2503   1.6374   1.2503   1.6374  ?   ?    12.232   4.7175  ?   ?       ?      ? 
1 1 1  -15   43   19 o   13.724   5.7246   1.1489   2.6143   1.1489   2.6143  ?   ?    13.724   5.7246  ?   ?       ?      ? 
1 1 1  -15   43   20 o   16.639   5.4689   3.1642   2.1043   3.1642   2.1043  ?   ?    16.639   5.4689  ?   ?       ?      ? 
1 1 1  -15   43   21 o   37.703   4.1840   15.535   3.1549   15.535   3.1549  ?   ?    37.703   4.1840  ?   ?       ?      ? 
1 1 1  -15   43   22 o   23.450   3.0382   5.7136   0.9279   9.2498   2.5866   3.7355   1.4469   28.748   4.4988   18.151   4.0846 10.59702 6.076400 
1 1 1  -15   43   23 o   13.906   3.3783   1.0481   0.9087  -1.3916   1.4592   5.0749   2.4084   7.6489   3.6086   20.162   5.7122 -12.51334 6.756581 
1 1 1  -15   43   24 o   8.8178   2.9789  -2.0914   1.0429  -1.8432   2.0675  -2.3439   2.1043   8.9633   4.2574   8.6722   4.1677 0.2910900 5.957779 
1 1 1  -15   43   25 o   21.274   4.2670   5.8781   1.3410   6.1194   2.7955   5.6555   2.5774   21.591   6.1661   20.958   5.9000 0.6322403 8.534097 
1 1 1  -15   43   26 o   25.898   3.9574   8.6159   1.2769   9.0102   1.9722   7.8920   3.6219   28.712   3.4345   23.083   7.1309 5.628651 7.914855 
1 1 1  -15   43   27 o   17.153   4.2649   3.5628   1.0620   2.9123   1.4592   5.3023   3.9014   15.555   4.4589   18.750   7.2716 -3.195610 8.529817 
1 1 1  -15   44    1 o   35.655   4.7488   14.742   2.2979   17.676   4.3991   11.532   4.8107   40.412   5.4429   30.898   7.7833 9.513704 9.497624 
1 1 1  -15   44    2 o   15.522   4.5738  -1.3804   1.7630  -5.6494   2.8846   5.3299   4.5343   9.0913   4.4777   21.952   7.9768 -12.86048 9.147608 
1 1 1  -15   44    3 o   50.145   3.3839   26.745   2.3955   26.576   4.6295   26.926   4.9643   50.082   4.6219   50.208   4.9437 -0.1259918 6.767754 
1 1 1  -15   44    4 o   12.985   4.1905  -1.5941   1.6748  -0.1843   3.8093  -2.7003   2.9891   14.878   6.5628   11.091   5.2126 3.787656 8.381014 
1 1 1  -15   44    5 o   24.645   5.1192   6.7215   2.4392   6.7215   2.4392  ?   ?    24.645   5.1192  ?   ?       ?      ? 
1 1 1  -15   44    6 o   17.590   5.7301   3.3515   2.3101   3.3515   2.3101  ?   ?    17.590   5.7301  ?   ?       ?      ? 
1 1 1  -15   44    7 o   33.417   3.4657   11.548   2.3163   11.548   2.3163  ?   ?    33.417   3.4657  ?   ?       ?      ? 
1 1 1  -15   44    8 o   17.172   5.1146   3.2379   1.8862   3.2379   1.8862  ?   ?    17.172   5.1146  ?   ?       ?      ? 
1 1 1  -15   44    9 o   7.3189   3.5371  -2.3685   1.5729  -2.3685   1.5729  ?   ?    7.3189   3.5371  ?   ?       ?      ? 
1 1 1  -15   44   10 o   40.982   3.0059   17.271   2.4637   17.271   2.4637  ?   ?    40.982   3.0059  ?   ?       ?      ? 
1 1 1  -15   44   11 o   24.408   5.4669   6.7492   2.6020   6.7492   2.6020  ?   ?    24.408   5.4669  ?   ?       ?      ? 
1 1 1  -15   44   12 o   38.948   3.3877   15.759   2.6388   15.759   2.6388  ?   ?    38.948   3.3877  ?   ?       ?      ? 
1 1 1  -15   44   13 o   14.046   5.3578   1.7265   2.0951   1.7265   2.0951  ?   ?    14.046   5.3578  ?   ?       ?      ? 
1 1 1  -15   44   14 o   37.694   2.9543   14.675   2.2272   14.675   2.2272  ?   ?    37.694   2.9543  ?   ?       ?      ? 
1 1 1  -15   44   15 o   42.745   3.5179   19.191   3.0075   19.191   3.0075  ?   ?    42.745   3.5179  ?   ?       ?      ? 
1 1 1  -15   44   16 o   33.039   3.7703   11.585   2.4914   11.585   2.4914  ?   ?    33.039   3.7703  ?   ?       ?      ? 
1 1 1  -15   44   17 f   10.119   4.3611   0.1106   1.6036   0.1106   1.6036  ?   ?    10.119   4.3611  ?   ?       ?      ? 
1 1 1  -15   44   18 o   19.186   6.4234   4.4575   2.9030   4.4575   2.9030  ?   ?    19.186   6.4234  ?   ?       ?      ? 
1 1 1  -15   44   19 o   15.587   5.5136   2.6542   2.1535   2.6542   2.1535  ?   ?    15.587   5.5136  ?   ?       ?      ? 
1 1 1  -15   44   20 o   21.598   5.3653   5.5880   2.3101   5.5880   2.3101  ?   ?    21.598   5.3653  ?   ?       ?      ? 
1 1 1  -15   44   21 o   11.882   4.9235   0.8755   1.9139   0.8755   1.9139  ?   ?    11.882   4.9235  ?   ?       ?      ? 
1 1 1  -15   44   22 o   28.603   4.2262   9.1115   2.4177   9.1115   2.4177  ?   ?    28.603   4.2262  ?   ?       ?      ? 
1 1 1  -15   44   23 o   9.5415   4.4718  -1.4039   2.1504  -1.4039   2.1504  ?   ?    9.5415   4.4718  ?   ?       ?      ? 
1 1 1  -15   44   24 f   32.162   3.2453   12.033   1.4016   14.660   2.7955   9.3911   2.8109   36.468   3.8329   27.856   5.2379 8.611906 6.490511 
1 1 1  -15   44   25 o   24.142   3.7448   7.7564   1.3167   10.675   2.3439   4.0151   3.0044   30.971   3.7841   17.314   6.4633 13.65691 7.489535 
1 1 1  -15   44   26 o   16.364   4.4061   3.4281   1.4039   4.3807   3.0659   2.6235   2.5897   17.752   6.5484   14.975   5.8970 2.777522 8.812284 
1 1 1  -15   45    1 o   18.389   4.9577   3.2491   1.7881   3.5635   3.7632   2.9645   3.4068   18.975   7.1973   17.804   6.8202 1.171404 9.915488 
1 1 1  -15   45    2 o   15.539   4.5810   0.2686   1.7393   3.9690   4.0305  -2.5405   3.0597   19.735   7.4594   11.344   5.3196 8.391608 9.161940 
1 1 1  -15   45    3 f   18.470   5.0887   3.1424   1.9050   3.3024   4.1134   3.0044   3.5482   18.942   7.4407   17.997   6.9438 0.9448051 10.17744 
1 1 1  -15   45    4 o   28.333   4.7399   9.2085   1.8535   12.448   4.3131   6.7676   3.2502   32.613   6.8321   24.053   6.5717 8.560226 9.479753 
1 1 1  -15   45    5 o   11.803   5.0307   0.2734   2.0920   0.2734   2.0920  ?   ?    11.803   5.0307  ?   ?       ?      ? 
1 1 1  -15   45    6 o   20.023   5.5074   4.5373   2.2733   4.5373   2.2733  ?   ?    20.023   5.5074  ?   ?       ?      ? 
1 1 1  -15   45    7 o   30.164   3.9006   9.5416   2.3531   9.5416   2.3531  ?   ?    30.164   3.9006  ?   ?       ?      ? 
1 1 1  -15   45    8 o   17.780   5.2390   3.5297   1.9876   3.5297   1.9876  ?   ?    17.780   5.2390  ?   ?       ?      ? 
1 1 1  -15   45    9 o   20.074   4.8332   4.5035   1.9200   4.5035   1.9200  ?   ?    20.074   4.8332  ?   ?       ?      ? 
1 1 1  -15   45   10 o   35.216   2.7740   12.733   1.9538   12.733   1.9538  ?   ?    35.216   2.7740  ?   ?       ?      ? 
1 1 1  -15   45   11 o   12.933   5.3831   0.8049   2.3040   0.8049   2.3040  ?   ?    12.933   5.3831  ?   ?       ?      ? 
1 1 1  -15   45   12 o   12.932   5.5640   0.3809   2.6020   0.3809   2.6020  ?   ?    12.932   5.5640  ?   ?       ?      ? 
1 1 1  -15   45   13 o   8.0976   3.6933  -0.7404   1.3363  -0.7404   1.3363  ?   ?    8.0976   3.6933  ?   ?       ?      ? 
1 1 1  -15   45   14 o   35.107   3.6795   13.041   2.5835   13.041   2.5835  ?   ?    35.107   3.6795  ?   ?       ?      ? 
1 1 1  -15   45   15 o   15.348   5.8204   2.3255   2.4607   2.3255   2.4607  ?   ?    15.348   5.8204  ?   ?       ?      ? 
1 1 1  -15   45   16 o   28.084   3.7465   8.4203   2.1043   8.4203   2.1043  ?   ?    28.084   3.7465  ?   ?       ?      ? 
1 1 1  -15   45   17 o   10.072   4.6205  -1.0783   2.1289  -1.0783   2.1289  ?   ?    10.072   4.6205  ?   ?       ?      ? 
1 1 1  -15   45   18 o   30.476   3.3718   9.8304   2.0552   9.8304   2.0552  ?   ?    30.476   3.3718  ?   ?       ?      ? 
1 1 1  -15   45   19 o   14.395   5.7498   1.8954   2.4945   1.8954   2.4945  ?   ?    14.395   5.7498  ?   ?       ?      ? 
1 1 1  -15   45   20 o   40.518   3.0365   17.332   2.4607   17.332   2.4607  ?   ?    40.518   3.0365  ?   ?       ?      ? 
1 1 1  -15   45   21 o   35.420   3.8899   13.796   2.7556   13.796   2.7556  ?   ?    35.420   3.8899  ?   ?       ?      ? 
1 1 1  -15   45   22 o   21.076   6.5074   6.0488   3.0167   6.0488   3.0167  ?   ?    21.076   6.5074  ?   ?       ?      ? 
1 1 1  -15   45   23 o   16.134   5.6483   3.1949   2.2548   3.1949   2.2548  ?   ?    16.134   5.6483  ?   ?       ?      ? 
1 1 1  -15   45   24 o   27.354   6.5695   10.282   3.5543   10.282   3.5543  ?   ?    27.354   6.5695  ?   ?       ?      ? 
1 1 1  -15   45   25 o   17.886   4.6332   4.3700   1.5944   6.0180   3.1826   2.7156   3.1949   20.348   6.7256   15.425   6.3745 4.923295 9.266483 
1 1 1  -15   46    1 o   24.205   5.3206   7.1343   2.0635   8.2606   3.3946   5.3883   5.2623   26.481   6.4583   21.928   8.4572 4.553493 10.64114 
1 1 1  -15   46    2 o   18.309   5.2284   2.8537   2.0898   3.0566   4.0090   2.6327   4.3653   18.371   7.3044   18.247   7.4827 0.1235542 10.45684 
1 1 1  -15   46    3 o   19.776   5.3076   3.5819   2.1043   0.7649   3.7478   7.1885   4.7985   15.487   6.6708   24.065   8.2573 -8.577247 10.61521 
1 1 1  -15   46    4 o   31.715   4.0052   10.605   2.5405   10.605   2.5405  ?   ?    31.715   4.0052  ?   ?       ?      ? 
1 1 1  -15   46    5 o   17.372   5.7377   3.3239   2.3163   3.3239   2.3163  ?   ?    17.372   5.7377  ?   ?       ?      ? 
1 1 1  -15   46    6 f   9.9572   4.4892  -0.7004   1.8893  -0.7004   1.8893  ?   ?    9.9572   4.4892  ?   ?       ?      ? 
1 1 1  -15   46    7 o   19.918   5.7975   4.5711   2.4484   4.5711   2.4484  ?   ?    19.918   5.7975  ?   ?       ?      ? 
1 1 1  -15   46    8 o   28.407   3.5092   8.4326   1.9937   8.4326   1.9937  ?   ?    28.407   3.5092  ?   ?       ?      ? 
1 1 1  -15   46    9 o   20.557   4.2603   4.6571   1.6927   4.6571   1.6927  ?   ?    20.557   4.2603  ?   ?       ?      ? 
1 1 1  -15   46   10 o   31.637   4.0443   10.660   2.5590   10.660   2.5590  ?   ?    31.637   4.0443  ?   ?       ?      ? 
1 1 1  -15   46   11 o   20.371   6.1636   4.9459   2.7249   4.9459   2.7249  ?   ?    20.371   6.1636  ?   ?       ?      ? 
1 1 1  -15   46   12 o   15.785   4.8586   2.7924   1.6835   2.7924   1.6835  ?   ?    15.785   4.8586  ?   ?       ?      ? 
1 1 1  -15   46   13 o   23.128   4.4973   5.9873   2.0060   5.9873   2.0060  ?   ?    23.128   4.4973  ?   ?       ?      ? 
1 1 1  -15   46   14 f   34.597   3.9735   12.878   2.7494   12.878   2.7494  ?   ?    34.597   3.9735  ?   ?       ?      ? 
1 1 1  -15   46   15 o   23.302   4.2726   6.0395   1.9169   6.0395   1.9169  ?   ?    23.302   4.2726  ?   ?       ?      ? 
1 1 1  -15   46   16 o   28.613   5.1535   9.4402   2.8416   9.4402   2.8416  ?   ?    28.613   5.1535  ?   ?       ?      ? 
1 1 1  -15   46   17 o   21.410   5.2723   5.4651   2.2456   5.4651   2.2456  ?   ?    21.410   5.2723  ?   ?       ?      ? 
1 1 1  -15   46   18 o   14.846   5.9308   2.1074   2.6542   2.1074   2.6542  ?   ?    14.846   5.9308  ?   ?       ?      ? 
1 1 1  -15   46   19 o   33.268   3.4212   11.870   2.2764   11.870   2.2764  ?   ?    33.268   3.4212  ?   ?       ?      ? 
1 1 1  -15   46   20 o   16.786   6.0159   3.5082   2.5713   3.5082   2.5713  ?   ?    16.786   6.0159  ?   ?       ?      ? 
1 1 1  -15   46   21 o   20.891   4.7398   5.1886   1.9354   5.1886   1.9354  ?   ?    20.891   4.7398  ?   ?       ?      ? 
1 1 1  -15   46   22 o   10.864   4.6432   0.5038   1.7910   0.5038   1.7910  ?   ?    10.864   4.6432  ?   ?       ?      ? 
1 1 1  -15   46   23 o   12.105   5.5805  -0.5960   3.1488  -0.5960   3.1488  ?   ?    12.105   5.5805  ?   ?       ?      ? 
1 1 1  -15   46   24 o   14.349   6.1711   1.8248   3.1979   1.8248   3.1979  ?   ?    14.349   6.1711  ?   ?       ?      ? 
1 1 1  -15   47    1 o   18.465   4.9994   3.1576   1.9354   4.9398   3.3515   0.7219   4.5803   20.457   6.9018   16.473   7.2347 3.984327 9.998844 
1 1 1  -15   47    2 o   47.733   3.6606   24.776   2.4432   20.527   4.3868   30.118   5.5142   43.261   5.0702   52.206   5.2813 -8.945110 7.321110 
1 1 1  -15   47    3 o   25.740   5.9233   8.6743   2.4881   9.2252   4.4483   7.9749   5.6463   26.868   7.8124   24.613   8.9055 2.254677 11.84660 
1 1 1  -15   47    4 o   13.413   5.4343   1.2012   2.2733   1.2012   2.2733  ?   ?    13.413   5.4343  ?   ?       ?      ? 
1 1 1  -15   47    5 o   15.586   5.8402   2.3747   2.4576   2.3747   2.4576  ?   ?    15.586   5.8402  ?   ?       ?      ? 
1 1 1  -15   47    6 o   10.781   4.8245  -0.5345   2.1443  -0.5345   2.1443  ?   ?    10.781   4.8245  ?   ?       ?      ? 
1 1 1  -15   47    7 o   18.983   5.6841   4.1902   2.3255   4.1902   2.3255  ?   ?    18.983   5.6841  ?   ?       ?      ? 
1 1 1  -15   47    8 o   16.333   5.2754   2.9891   1.9599   2.9891   1.9599  ?   ?    16.333   5.2754  ?   ?       ?      ? 
1 1 1  -15   47    9 o   24.335   4.5987   6.6202   2.1565   6.6202   2.1565  ?   ?    24.335   4.5987  ?   ?       ?      ? 
1 1 1  -15   47   10 o   37.832   3.4185   15.056   2.5866   15.056   2.5866  ?   ?    37.832   3.4185  ?   ?       ?      ? 
1 1 1  -15   47   11 f   25.757   5.4081   7.7384   2.6972   7.7384   2.6972  ?   ?    25.757   5.4081  ?   ?       ?      ? 
1 1 1  -15   47   12 o   18.184   5.4843   3.8891   2.1596   3.8891   2.1596  ?   ?    18.184   5.4843  ?   ?       ?      ? 
1 1 1  -15   47   13 o   20.612   6.0017   5.1395   2.6235   5.1395   2.6235  ?   ?    20.612   6.0017  ?   ?       ?      ? 
1 1 1  -15   47   14 o   12.445   5.4124   0.3011   2.5129   0.3011   2.5129  ?   ?    12.445   5.4124  ?   ?       ?      ? 
1 1 1  -15   47   15 o   18.185   5.0673   3.8984   1.9108   3.8984   1.9108  ?   ?    18.185   5.0673  ?   ?       ?      ? 
1 1 1  -15   47   16 o   8.1884   3.9595  -2.6819   1.9814  -2.6819   1.9814  ?   ?    8.1884   3.9595  ?   ?       ?      ? 
1 1 1  -15   47   17 f   15.182   5.2105   2.6450   1.9108   2.6450   1.9108  ?   ?    15.182   5.2105  ?   ?       ?      ? 
1 1 1  -15   47   18 o   21.480   6.0998   5.9535   2.7433   5.9535   2.7433  ?   ?    21.480   6.0998  ?   ?       ?      ? 
1 1 1  -15   47   19 o   10.152   4.6682  -0.8509   2.1873  -0.8509   2.1873  ?   ?    10.152   4.6682  ?   ?       ?      ? 
1 1 1  -15   47   20 o   18.126   5.6088   4.1257   2.2395   4.1257   2.2395  ?   ?    18.126   5.6088  ?   ?       ?      ? 
1 1 1  -15   47   21 o   16.911   6.1893   3.7171   2.7341   3.7171   2.7341  ?   ?    16.911   6.1893  ?   ?       ?      ? 
1 1 1  -15   47   22 o   13.265   5.8863   0.7496   3.1273   0.7496   3.1273  ?   ?    13.265   5.8863  ?   ?       ?      ? 
1 1 1  -15   47   23 o   21.058   5.5254   5.7846   2.3562   5.7846   2.3562  ?   ?    21.058   5.5254  ?   ?       ?      ? 
1 1 1  -15   48    1 o   23.692   4.9926   7.0127   1.7595   7.5510   2.6511   5.9505   5.2316   25.579   5.3549   21.806   8.4279 3.773178 9.985190 
1 1 1  -15   48    2 o   24.133   5.6664   7.6912   2.2854   8.5186   4.2670   6.7369   4.9213   25.533   7.7105   22.734   8.3054 2.798910 11.33279 
1 1 1  -15   48    3 o   7.7428   3.6275  -1.2380   1.4100  -1.2380   1.4100  ?   ?    7.7428   3.6275  ?   ?       ?      ? 
1 1 1  -15   48    4 o   18.423   4.0373   3.7571   1.4469   3.7571   1.4469  ?   ?    18.423   4.0373  ?   ?       ?      ? 
1 1 1  -15   48    5 o   48.093   2.9606   24.020   2.8477   24.020   2.8477  ?   ?    48.093   2.9606  ?   ?       ?      ? 
1 1 1  -15   48    6 o   18.227   5.9052   3.8830   2.4545   3.8830   2.4545  ?   ?    18.227   5.9052  ?   ?       ?      ? 
1 1 1  -15   48    7 o   15.236   5.6654   2.3654   2.3040   2.3654   2.3040  ?   ?    15.236   5.6654  ?   ?       ?      ? 
1 1 1  -15   48    8 o   9.3340   4.1389  -0.2949   1.5421  -0.2949   1.5421  ?   ?    9.3340   4.1389  ?   ?       ?      ? 
1 1 1  -15   48    9 f   24.675   3.6167   6.4727   1.7848   6.4727   1.7848  ?   ?    24.675   3.6167  ?   ?       ?      ? 
1 1 1  -15   48   10 o   14.669   5.9840   1.6650   2.7771   1.6650   2.7771  ?   ?    14.669   5.9840  ?   ?       ?      ? 
1 1 1  -15   48   11 o   34.107   4.1207   12.574   2.8109   12.574   2.8109  ?   ?    34.107   4.1207  ?   ?       ?      ? 
1 1 1  -15   48   12 o   14.519   5.3064   2.1934   2.0091   2.1934   2.0091  ?   ?    14.519   5.3064  ?   ?       ?      ? 
1 1 1  -15   48   13 o   15.442   5.6685   2.6051   2.2948   2.6051   2.2948  ?   ?    15.442   5.6685  ?   ?       ?      ? 
1 1 1  -15   48   14 o   29.752   4.0166   9.6860   2.3900   9.6860   2.3900  ?   ?    29.752   4.0166  ?   ?       ?      ? 
1 1 1  -15   48   15 o   16.981   5.8913   3.4775   2.4484   3.4775   2.4484  ?   ?    16.981   5.8913  ?   ?       ?      ? 
1 1 1  -15   48   16 o   20.548   5.3357   5.1579   2.2118   5.1579   2.2118  ?   ?    20.548   5.3357  ?   ?       ?      ? 
1 1 1  -15   48   17 o   14.905   5.8045   2.4361   2.4914   2.4361   2.4914  ?   ?    14.905   5.8045  ?   ?       ?      ? 
1 1 1  -15   48   18 o   17.003   5.5756   3.5942   2.1873   3.5942   2.1873  ?   ?    17.003   5.5756  ?   ?       ?      ? 
1 1 1  -15   48   19 o   15.947   5.9106   3.0751   2.5037   3.0751   2.5037  ?   ?    15.947   5.9106  ?   ?       ?      ? 
1 1 1  -15   48   20 o   12.341   5.2283   1.0199   2.2364   1.0199   2.2364  ?   ?    12.341   5.2283  ?   ?       ?      ? 
1 1 1  -15   48   21 o   20.915   5.1529   5.4774   2.1443   5.4774   2.1443  ?   ?    20.915   5.1529  ?   ?       ?      ? 
1 1 1  -15   48   22 o   11.846   5.3993  -0.1352   2.8447  -0.1352   2.8447  ?   ?    11.846   5.3993  ?   ?       ?      ? 
1 1 1  -15   49    1 o   21.065   5.4657   5.2614   2.0004   2.8907   3.1795   9.2836   5.3944   16.787   6.5533   25.343   8.7493 -8.555878 10.93143 
1 1 1  -15   49    2 o   37.397   3.8420   16.195   1.9098   17.366   3.4591   14.752   4.2639   39.904   4.3342   34.890   6.3449 5.013802 7.683989 
1 1 1  -15   49    3 o   11.081   4.9677  -0.4669   2.2825  -0.4669   2.2825  ?   ?    11.081   4.9677  ?   ?       ?      ? 
1 1 1  -15   49    4 o   7.2046   3.4980  -2.4730   1.5882  -2.4730   1.5882  ?   ?    7.2046   3.4980  ?   ?       ?      ? 
1 1 1  -15   49    5 o   32.362   3.1421   10.967   2.0337   10.967   2.0337  ?   ?    32.362   3.1421  ?   ?       ?      ? 
1 1 1  -15   49    6 o   47.355   3.0035   23.384   2.8447   23.384   2.8447  ?   ?    47.355   3.0035  ?   ?       ?      ? 
1 1 1  -15   49    7 o   33.457   4.0584   12.067   2.7156   12.067   2.7156  ?   ?    33.457   4.0584  ?   ?       ?      ? 
1 1 1  -15   49    8 o   23.645   4.7730   6.3683   2.1780   6.3683   2.1780  ?   ?    23.645   4.7730  ?   ?       ?      ? 
1 1 1  -15   49    9 o   11.309   4.8359   0.3748   1.9446   0.3748   1.9446  ?   ?    11.309   4.8359  ?   ?       ?      ? 
1 1 1  -15   49   10 o   17.014   6.3014   3.3178   2.8447   3.3178   2.8447  ?   ?    17.014   6.3014  ?   ?       ?      ? 
1 1 1  -15   49   11 o   31.053   3.7839   10.432   2.3501   10.432   2.3501  ?   ?    31.053   3.7839  ?   ?       ?      ? 
1 1 1  -15   49   12 o   20.214   6.2066   5.2009   2.7494   5.2009   2.7494  ?   ?    20.214   6.2066  ?   ?       ?      ? 
1 1 1  -15   49   13 o   25.960   5.7160   8.2760   2.8877   8.2760   2.8877  ?   ?    25.960   5.7160  ?   ?       ?      ? 
1 1 1  -15   49   14 o   13.519   5.0694   1.8862   1.8524   1.8862   1.8524  ?   ?    13.519   5.0694  ?   ?       ?      ? 
1 1 1  -15   49   15 o   9.2481   4.3819  -1.8616   2.1780  -1.8616   2.1780  ?   ?    9.2481   4.3819  ?   ?       ?      ? 
1 1 1  -15   49   16 o   14.667   5.5956   2.3808   2.2856   2.3808   2.2856  ?   ?    14.667   5.5956  ?   ?       ?      ? 
1 1 1  -15   49   17 o   15.405   6.0661   2.6204   2.7402   2.6204   2.7402  ?   ?    15.405   6.0661  ?   ?       ?      ? 
1 1 1  -15   49   18 o   12.271   5.4678   0.2857   2.7279   0.2857   2.7279  ?   ?    12.271   5.4678  ?   ?       ?      ? 
1 1 1  -15   49   19 o   7.4251   3.5794  -1.9722   1.5821  -1.9722   1.5821  ?   ?    7.4251   3.5794  ?   ?       ?      ? 
1 1 1  -15   49   20 o   8.3174   4.0556  -3.0659   2.1934  -3.0659   2.1934  ?   ?    8.3174   4.0556  ?   ?       ?      ? 
1 1 1  -15   50    1 o   17.894   4.9989   2.4507   2.0947   5.0811   3.1334  -2.8539   6.3191   20.112   6.6735   15.676   7.4446 4.435944 9.997879 
1 1 1  -15   50    2 o   17.770   7.1950   3.2840   3.9813   3.2840   3.9813  ?   ?    17.770   7.1950  ?   ?       ?      ? 
1 1 1  -15   50    3 o   12.987   5.3930   1.0476   2.3040   1.0476   2.3040  ?   ?    12.987   5.3930  ?   ?       ?      ? 
1 1 1  -15   50    4 o   21.225   5.4103   5.3760   2.3040   5.3760   2.3040  ?   ?    21.225   5.4103  ?   ?       ?      ? 
1 1 1  -15   50    5 f   33.609   2.8746   11.796   1.9323   11.796   1.9323  ?   ?    33.609   2.8746  ?   ?       ?      ? 
1 1 1  -15   50    6 o   26.537   5.7533   8.5340   2.9676   8.5340   2.9676  ?   ?    26.537   5.7533  ?   ?       ?      ? 
1 1 1  -15   50    7 o   22.413   5.9749   6.2546   2.7279   6.2546   2.7279  ?   ?    22.413   5.9749  ?   ?       ?      ? 
1 1 1  -15   50    8 o   7.8523   3.7083  -1.5084   1.5483  -1.5084   1.5483  ?   ?    7.8523   3.7083  ?   ?       ?      ? 
1 1 1  -15   50    9 o   16.706   5.6456   3.3300   2.2426   3.3300   2.2426  ?   ?    16.706   5.6456  ?   ?       ?      ? 
1 1 1  -15   50   10 o   15.179   6.0263   2.3101   2.7249   2.3101   2.7249  ?   ?    15.179   6.0263  ?   ?       ?      ? 
1 1 1  -15   50   11 o   8.1125   3.7987  -1.1950   1.5391  -1.1950   1.5391  ?   ?    8.1125   3.7987  ?   ?       ?      ? 
1 1 1  -15   50   12 o   13.883   5.4836   1.8739   2.2456   1.8739   2.2456  ?   ?    13.883   5.4836  ?   ?       ?      ? 
1 1 1  -15   50   13 f   14.205   5.8135   1.8924   2.6296   1.8924   2.6296  ?   ?    14.205   5.8135  ?   ?       ?      ? 
1 1 1  -15   50   14 o   11.854   5.2591   0.1444   2.4945   0.1444   2.4945  ?   ?    11.854   5.2591  ?   ?       ?      ? 
1 1 1  -15   50   15 o   15.297   5.1268   2.7771   1.8493   2.7771   1.8493  ?   ?    15.297   5.1268  ?   ?       ?      ? 
1 1 1  -15   50   16 o   16.340   6.2449   3.3454   2.8508   3.3454   2.8508  ?   ?    16.340   6.2449  ?   ?       ?      ? 
1 1 1  -15   50   17 f   7.3419   3.5804  -2.5989   1.7111  -2.5989   1.7111  ?   ?    7.3419   3.5804  ?   ?       ?      ? 
1 1 1  -15   50   18 o   17.160   6.3162   3.9506   2.8508   3.9506   2.8508  ?   ?    17.160   6.3162  ?   ?       ?      ? 
1 1 1  -15   50   19 o   13.563   5.6856   1.7234   2.5989   1.7234   2.5989  ?   ?    13.563   5.6856  ?   ?       ?      ? 
1 1 1  -15   51    1 o   17.017   4.6337   1.4079   2.0258   5.7723   3.1642  -6.3590   5.6310   20.945   6.6967   13.089   6.4061 7.855988 9.267385 
1 1 1  -15   51    2 o   11.572   4.6765   0.9677   1.6773   0.9677   1.6773  ?   ?    11.572   4.6765  ?   ?       ?      ? 
1 1 1  -15   51    3 o   11.404   5.0722  -0.1352   2.3378  -0.1352   2.3378  ?   ?    11.404   5.0722  ?   ?       ?      ? 
1 1 1  -15   51    4 o   18.240   5.8600   4.1134   2.4207   4.1134   2.4207  ?   ?    18.240   5.8600  ?   ?       ?      ? 
1 1 1  -15   51    5 o   11.273   4.7224   0.6574   1.7910   0.6574   1.7910  ?   ?    11.273   4.7224  ?   ?       ?      ? 
1 1 1  -15   51    6 o   9.0271   4.0172  -0.2765   1.4684  -0.2765   1.4684  ?   ?    9.0271   4.0172  ?   ?       ?      ? 
1 1 1  -15   51    7 o   15.900   6.0848   2.8232   2.7095   2.8232   2.7095  ?   ?    15.900   6.0848  ?   ?       ?      ? 
1 1 1  -15   51    8 o   26.087   5.2541   8.1654   2.6450   8.1654   2.6450  ?   ?    26.087   5.2541  ?   ?       ?      ? 
1 1 1  -15   51    9 o   29.053   3.6691   9.2006   2.1320   9.2006   2.1320  ?   ?    29.053   3.6691  ?   ?       ?      ? 
1 1 1  -15   51   10 o   13.840   5.7571   1.6128   2.6327   1.6128   2.6327  ?   ?    13.840   5.7571  ?   ?       ?      ? 
1 1 1  -15   51   11 o   18.265   5.8181   4.2885   2.3900   4.2885   2.3900  ?   ?    18.265   5.8181  ?   ?       ?      ? 
1 1 1  -15   51   12 o   10.251   4.7786  -1.2995   2.3931  -1.2995   2.3931  ?   ?    10.251   4.7786  ?   ?       ?      ? 
1 1 1  -15   51   13 o   25.201   3.9313   7.0441   1.9814   7.0441   1.9814  ?   ?    25.201   3.9313  ?   ?       ?      ? 
1 1 1  -15   51   14 o   16.255   5.9417   3.3300   2.5190   3.3300   2.5190  ?   ?    16.255   5.9417  ?   ?       ?      ? 
1 1 1  -15   51   15 o   10.597   4.7691  -0.2058   2.1228  -0.2058   2.1228  ?   ?    10.597   4.7691  ?   ?       ?      ? 
1 1 1  -15   51   16 o   12.144   5.6777  -1.0291   3.4099  -1.0291   3.4099  ?   ?    12.144   5.6777  ?   ?       ?      ? 
1 1 1  -15   51   17 o   8.6056   3.9431  -0.6390   1.5452  -0.6390   1.5452  ?   ?    8.6056   3.9431  ?   ?       ?      ? 
1 1 1  -15   52    1 o   15.454   4.9694   0.4893   2.4304  -1.5944   4.9674   2.4852   4.7585   14.161   6.6742   16.747   7.3646 -2.586102 9.938894 
1 1 1  -15   52    2 f   10.205   4.7522  -1.2749   2.3593  -1.2749   2.3593  ?   ?    10.205   4.7522  ?   ?       ?      ? 
1 1 1  -15   52    3 o   17.585   5.0130   3.7509   1.8493   3.7509   1.8493  ?   ?    17.585   5.0130  ?   ?       ?      ? 
1 1 1  -15   52    4 o   9.7677   4.5062  -0.9585   2.0582  -0.9585   2.0582  ?   ?    9.7677   4.5062  ?   ?       ?      ? 
1 1 1  -15   52    5 o   12.165   5.4005   0.2089   2.6358   0.2089   2.6358  ?   ?    12.165   5.4005  ?   ?       ?      ? 
1 1 1  -15   52    6 o   16.705   5.4160   3.4621   2.0644   3.4621   2.0644  ?   ?    16.705   5.4160  ?   ?       ?      ? 
1 1 1  -15   52    7 o   20.929   6.1784   5.8091   2.7617   5.8091   2.7617  ?   ?    20.929   6.1784  ?   ?       ?      ? 
1 1 1  -15   52    8 o   22.753   5.9874   6.6970   2.7617   6.6970   2.7617  ?   ?    22.753   5.9874  ?   ?       ?      ? 
1 1 1  -15   52    9 o   12.521   5.2012   1.1151   2.1443   1.1151   2.1443  ?   ?    12.521   5.2012  ?   ?       ?      ? 
1 1 1  -15   52   10 o   22.163   6.1122   6.4358   2.7955   6.4358   2.7955  ?   ?    22.163   6.1122  ?   ?       ?      ? 
1 1 1  -15   52   11 o   11.610   4.3428   1.3455   1.3578   1.3455   1.3578  ?   ?    11.610   4.3428  ?   ?       ?      ? 
1 1 1  -15   52   12 o   15.838   5.9660   3.1058   2.5713   3.1058   2.5713  ?   ?    15.838   5.9660  ?   ?       ?      ? 
1 1 1  -15   52   13 o   11.774   5.0443   0.7465   2.1228   0.7465   2.1228  ?   ?    11.774   5.0443  ?   ?       ?      ? 
1 1 1  -15   52   14 o   8.4974   4.1096  -2.5989   2.1381  -2.5989   2.1381  ?   ?    8.4974   4.1096  ?   ?       ?      ? 
1 1 1  -15   52   15 o   9.9006   4.7253  -2.0152   2.5897  -2.0152   2.5897  ?   ?    9.9006   4.7253  ?   ?       ?      ? 
1 1 1  -15   53    1 o   19.107   5.2394   4.4913   2.0613   4.4913   2.0613  ?   ?    19.107   5.2394  ?   ?       ?      ? 
1 1 1  -15   53    2 o   14.897   5.9465   2.2948   2.6665   2.2948   2.6665  ?   ?    14.897   5.9465  ?   ?       ?      ? 
1 1 1  -15   53    3 o   19.929   6.0981   5.1825   2.6573   5.1825   2.6573  ?   ?    19.929   6.0981  ?   ?       ?      ? 
1 1 1  -15   53    4 o   14.403   5.2544   2.3316   1.9692   2.3316   1.9692  ?   ?    14.403   5.2544  ?   ?       ?      ? 
1 1 1  -15   53    5 o   33.749   4.2235   12.819   2.8508   12.819   2.8508  ?   ?    33.749   4.2235  ?   ?       ?      ? 
1 1 1  -15   53    6 o   18.390   6.2617   4.4820   2.7587   4.4820   2.7587  ?   ?    18.390   6.2617  ?   ?       ?      ? 
1 1 1  -15   53    7 o   13.230   5.4350   1.5299   2.3071   1.5299   2.3071  ?   ?    13.230   5.4350  ?   ?       ?      ? 
1 1 1  -15   53    8 o   10.912   4.8732  -0.0461   2.1780  -0.0461   2.1780  ?   ?    10.912   4.8732  ?   ?       ?      ? 
1 1 1  -15   53    9 o   6.3578   3.1318  -2.5436   1.3885  -2.5436   1.3885  ?   ?    6.3578   3.1318  ?   ?       ?      ? 
1 1 1  -15   53   10 o   10.179   4.6149  -0.3840   2.0244  -0.3840   2.0244  ?   ?    10.179   4.6149  ?   ?       ?      ? 
1 1 1  -15   53   11 o   18.027   5.3007   4.1318   2.0367   4.1318   2.0367  ?   ?    18.027   5.3007  ?   ?       ?      ? 
1 1 1  -15   53   12 o   10.844   4.7623   0.2765   1.9845   0.2765   1.9845  ?   ?    10.844   4.7623  ?   ?       ?      ? 
1 1 1  -15   53   13 f   10.715   4.7777   0.0645   2.0859   0.0645   2.0859  ?   ?    10.715   4.7777  ?   ?       ?      ? 
1 1 1  -15   54    1 o   9.9475   4.7196  -1.9016   2.5344  -1.9016   2.5344  ?   ?    9.9475   4.7196  ?   ?       ?      ? 
1 1 1  -15   54    2 o   8.0912   3.7622  -0.9277   1.4715  -0.9277   1.4715  ?   ?    8.0912   3.7622  ?   ?       ?      ? 
1 1 1  -15   54    3 o   33.285   3.7932   12.340   2.5252   12.340   2.5252  ?   ?    33.285   3.7932  ?   ?       ?      ? 
1 1 1  -15   54    4 o   12.741   5.4637   1.0414   2.4945   1.0414   2.4945  ?   ?    12.741   5.4637  ?   ?       ?      ? 
1 1 1  -15   54    5 o   15.147   5.9754   2.6634   2.6634   2.6634   2.6634  ?   ?    15.147   5.9754  ?   ?       ?      ? 
1 1 1  -15   54    6 o   12.559   5.4912   0.7496   2.6143   0.7496   2.6143  ?   ?    12.559   5.4912  ?   ?       ?      ? 
1 1 1  -15   54    7 o   16.600   5.4087   3.5021   2.0582   3.5021   2.0582  ?   ?    16.600   5.4087  ?   ?       ?      ? 
1 1 1  -15   54    8 o   13.597   5.5569   1.8002   2.3992   1.8002   2.3992  ?   ?    13.597   5.5569  ?   ?       ?      ? 
1 1 1  -15   54    9 o   20.465   4.7550   5.1302   1.9108   5.1302   1.9108  ?   ?    20.465   4.7550  ?   ?       ?      ? 
1 1 1  -15   54   10 o   8.5812   4.0922  -1.7142   1.9323  -1.7142   1.9323  ?   ?    8.5812   4.0922  ?   ?       ?      ? 
1 1 1  -15   55    1 o   12.204   5.4851   0.2826   2.7986   0.2826   2.7986  ?   ?    12.204   5.4851  ?   ?       ?      ? 
1 1 1  -15   55    2 o   12.815   5.4479   1.2626   2.4422   1.2626   2.4422  ?   ?    12.815   5.4479  ?   ?       ?      ? 
1 1 1  -15   55    3 o   16.766   5.4096   3.6465   2.0613   3.6465   2.0613  ?   ?    16.766   5.4096  ?   ?       ?      ? 
1 1 1  -15   55    4 o   8.6497   4.1415  -1.9569   2.0306  -1.9569   2.0306  ?   ?    8.6497   4.1415  ?   ?       ?      ? 
1 1 1  -15   55    5 o   25.215   3.9230   7.2315   1.9784   7.2315   1.9784  ?   ?    25.215   3.9230  ?   ?       ?      ? 
1 1 1  -15   55    6 o   14.110   5.9507   2.0275   2.8754   2.0275   2.8754  ?   ?    14.110   5.9507  ?   ?       ?      ? 
1 1 1  -14    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0    5 o  385.053   5.1336  1484.05   39.518  1484.05   39.518  1484.05   39.518  385.053   5.1336  385.053   5.1336 0.000000 0.000000 
1 1 1  -14    0    6 o  436.671   5.1851  1908.46   45.269  1908.46   45.269  1908.46   45.269  436.671   5.1851  436.671   5.1851 0.000000 0.000000 
1 1 1  -14    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0    8 o  115.716   2.0762  134.044   4.8015  134.044   4.8015  134.044   4.8015  115.716   2.0762  115.716   2.0762 0.000000 0.000000 
1 1 1  -14    0    9 o  241.798   3.4808  585.188   16.825  585.188   16.825  585.188   16.825  241.798   3.4808  241.798   3.4808 0.000000 0.000000 
1 1 1  -14    0   10 o  456.288   5.7948  2084.84   52.863  2084.84   52.863  2084.84   52.863  456.288   5.7948  456.288   5.7948 0.000000 0.000000 
1 1 1  -14    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0   13 o  299.167   3.9930  896.046   23.882  896.046   23.882  896.046   23.882  299.167   3.9930  299.167   3.9930 0.000000 0.000000 
1 1 1  -14    0   14 o   29.860   1.8985   9.0255   1.1244   9.0255   1.1244   9.0255   1.1244   29.860   1.8985   29.860   1.8985 0.000000 0.000000 
1 1 1  -14    0   15 o   87.501   1.8168   76.677   3.1764   76.677   3.1764   76.677   3.1764   87.501   1.8168   87.501   1.8168 0.000000 0.000000 
1 1 1  -14    0   16 o  132.083   2.2354  174.661   5.9013  174.661   5.9013  174.661   5.9013  132.083   2.2354  132.083   2.2354 0.000000 0.000000 
1 1 1  -14    0   17 o  285.444   4.0161  816.156   22.917  816.156   22.917  816.156   22.917  285.444   4.0161  285.444   4.0161 0.000000 0.000000 
1 1 1  -14    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0   21 f   67.915   1.7917   46.234   2.4299   46.234   2.4299   46.234   2.4299   67.915   1.7917   67.915   1.7917 0.000000 0.000000 
1 1 1  -14    0   22 o  207.656   2.8016  431.779   11.631  431.779   11.631  431.779   11.631  207.656   2.8016  207.656   2.8016 0.000000 0.000000 
1 1 1  -14    0   23 o   74.949   1.7749   56.288   2.6573   56.288   2.6573   56.288   2.6573   74.949   1.7749   74.949   1.7749 0.000000 0.000000 
1 1 1  -14    0   24 o   5.3641   3.6807  -0.6758   1.2042  -0.6758   1.2042  -0.6758   1.2042   5.3641   3.6807   5.3641   3.6807 0.000000 0.000000 
1 1 1  -14    0   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0   26 f   81.928   1.9222   67.295   3.1457   67.295   3.1457   67.295   3.1457   81.928   1.9222   81.928   1.9222 0.000000 0.000000 
1 1 1  -14    0   27 o   42.356   1.7068   18.045   1.4408   18.045   1.4408   18.045   1.4408   42.356   1.7068   42.356   1.7068 0.000000 0.000000 
1 1 1  -14    0   28 o   9.4738   4.6269   1.3363   1.0260   1.3363   1.0260   1.3363   1.0260   9.4738   4.6269   9.4738   4.6269 0.000000 0.000000 
1 1 1  -14    0   29 o   73.675   2.0592   54.513   3.0290   54.513   3.0290   54.513   3.0290   73.675   2.0592   73.675   2.0592 0.000000 0.000000 
1 1 1  -14    0   30 o   54.477   1.8628   29.838   2.0244   29.838   2.0244   29.838   2.0244   54.477   1.8628   54.477   1.8628 0.000000 0.000000 
1 1 1  -14    0   31 o   89.690   1.9887   80.754   3.5635   80.754   3.5635   80.754   3.5635   89.690   1.9887   89.690   1.9887 0.000000 0.000000 
1 1 1  -14    0   32 o   17.932   3.6345   3.6035   1.1551   3.6035   1.1551   3.6035   1.1551   17.932   3.6345   17.932   3.6345 0.000000 0.000000 
1 1 1  -14    0   33 o  117.382   2.1083  138.473   4.9459  138.473   4.9459  138.473   4.9459  117.382   2.1083  117.382   2.1083 0.000000 0.000000 
1 1 1  -14    0   34 o  108.810   2.2466  119.215   4.8845  119.215   4.8845  119.215   4.8845  108.810   2.2466  108.810   2.2466 0.000000 0.000000 
1 1 1  -14    0   35 o   7.9891   5.0306   0.4516   1.6527   0.4516   1.6527   0.4516   1.6527   7.9891   5.0306   7.9891   5.0306 0.000000 0.000000 
1 1 1  -14    0   36 o   84.531   2.0013   72.014   3.3792   72.014   3.3792   72.014   3.3792   84.531   2.0013   84.531   2.0013 0.000000 0.000000 
1 1 1  -14    0   37 o   24.400   3.1660   6.1563   1.5452   6.1563   1.5452   6.1563   1.5452   24.400   3.1660   24.400   3.1660 0.000000 0.000000 
1 1 1  -14    0   38 o   18.559   4.3779   4.0735   1.4100   4.0735   1.4100   4.0735   1.4100   18.559   4.3779   18.559   4.3779 0.000000 0.000000 
1 1 1  -14    0   39 o  124.074   2.3267  156.082   5.7692  156.082   5.7692  156.082   5.7692  124.074   2.3267  124.074   2.3267 0.000000 0.000000 
1 1 1  -14    0   40 o   25.393   3.4969   6.8444   1.7418   6.8444   1.7418   6.8444   1.7418   25.393   3.4969   25.393   3.4969 0.000000 0.000000 
1 1 1  -14    0   41 o   41.021   2.4100   17.326   1.9630   17.326   1.9630   17.326   1.9630   41.021   2.4100   41.021   2.4100 0.000000 0.000000 
1 1 1  -14    0   42 f   41.139   2.5861   17.529   2.1105   17.529   2.1105   17.529   2.1105   41.139   2.5861   41.139   2.5861 0.000000 0.000000 
1 1 1  -14    0   43 o   20.959   5.8109   5.7446   2.1043   5.7446   2.1043   5.7446   2.1043   20.959   5.8109   20.959   5.8109 0.000000 0.000000 
1 1 1  -14    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    1    5 o  116.473   1.5418  135.591   2.5373  132.130   4.9213  139.275   5.2378  114.939   2.1408  118.006   2.2193 -3.066368 3.083567 
1 1 1  -14    1    6 f  158.889   2.7783  252.521   8.8289  252.521   8.8289  ?   ?   158.889   2.7783  ?   ?       ?      ? 
1 1 1  -14    1    7 o  433.155   3.8621  1873.41   23.525  1802.21   43.850  1955.82   50.752  424.322   5.1670  441.987   5.7414 -17.66470 7.724108 
1 1 1  -14    1    8 o  306.501   2.7832  940.129   12.062  954.396   24.017  925.734   24.232  308.839   3.8882  304.162   3.9834 4.677338 5.566494 
1 1 1  -14    1    9 f  225.006   3.4474   0.0000   0.0000  ?   ?   506.557   15.514  ?   ?   225.006   3.4474      ?      ? 
1 1 1  -14    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    1   11 o  496.215   6.2590  2467.98   62.116  2467.98   62.116  ?   ?   496.215   6.2590  ?   ?       ?      ? 
1 1 1  -14    1   12 o  223.638   2.1371  498.323   6.7319  456.219   12.589  546.714   14.469  213.531   2.9478  233.745   3.0951 -20.21356 4.274234 
1 1 1  -14    1   13 o  154.486   1.6251  238.909   3.5473  229.189   7.1332  248.525   7.0564  151.357   2.3564  157.615   2.2385 -6.258575 3.250146 
1 1 1  -14    1   14 o  258.087   2.4836  664.835   9.0189  632.580   16.822  702.114   19.443  251.374   3.3461  264.800   3.6712 -13.42613 4.967281 
1 1 1  -14    1   15 o  168.361   2.5910   0.0000   0.0000  ?   ?   283.665   8.7245  ?   ?   168.361   2.5910      ?      ? 
1 1 1  -14    1   16 o  181.779   2.3995  327.865   6.0394  306.269   10.595  356.493   14.045  174.908   3.0288  188.651   3.7225 -13.74339 4.799063 
1 1 1  -14    1   17 o  147.138   1.8099  216.751   3.7645  212.011   7.5878  221.417   7.4711  145.539   2.6068  148.738   2.5115 -3.198486 3.619818 
1 1 1  -14    1   18 o  258.901   2.5434  670.888   9.3038  704.274   19.255  639.676   18.002  265.122   3.6314  252.680   3.5622 12.44194 5.086870 
1 1 1  -14    1   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    1   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    1   21 o  171.240   1.8671  293.183   4.5147  280.154   8.6630  307.362   9.4280  167.276   2.5894  175.203   2.6906 -7.926331 3.734226 
1 1 1  -14    1   22 o   48.506   1.2313   23.543   0.8395   19.802   1.6128   27.605   1.7510   44.485   1.8127   52.526   1.6668 -8.040905 2.462588 
1 1 1  -14    1   23 o   22.614   2.1938   5.6927   0.5965   2.1197   1.1459   9.5723   1.2442   14.303   3.8994   30.924   2.0116 -16.62090 4.387695 
1 1 1  -14    1   24 o  176.369   1.8980  311.646   4.7322  307.578   9.2836  315.875   9.6522  175.200   2.6494  177.538   2.7184 -2.337906 3.795901 
1 1 1  -14    1   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    1   26 o   95.840   1.4068   92.067   1.9042   99.017   3.8646   85.316   3.7540   99.412   1.9437   92.269   2.0343 7.142281 2.813584 
1 1 1  -14    1   27 o   98.998   1.3001   98.219   1.8201   99.364   3.6618   97.087   3.6188   99.571   1.8388   98.424   1.8384 1.147102 2.600158 
1 1 1  -14    1   28 o   77.284   1.2751   59.742   1.3891   62.782   2.9522   57.041   2.6235   79.130   1.8654   75.438   1.7388 3.691956 2.550140 
1 1 1  -14    1   29 o   32.254   1.5886   10.484   0.7203   11.984   1.4592   9.0225   1.4223   34.547   2.1119   29.960   2.3737 4.587044 3.177210 
1 1 1  -14    1   30 o  129.497   1.6461  168.385   2.9965  173.654   6.4573  163.824   5.5910  131.339   2.4583  127.655   2.1899 3.683983 3.292233 
1 1 1  -14    1   31 o   55.675   1.2442   31.148   0.9761   30.370   2.0337   31.866   1.8770   54.995   1.8489   56.355   1.6653 -1.360214 2.488353 
1 1 1  -14    1   32 o   84.506   1.3184   71.490   1.5688   77.467   3.3761   66.303   2.9307   87.778   1.9231   81.234   1.8039 6.544533 2.636704 
1 1 1  -14    1   33 o   41.001   1.4869   16.884   0.8566   20.029   1.8309   14.119   1.6097   44.584   2.0533   37.418   2.1510 7.165638 2.973704 
1 1 1  -14    1   34 o   45.335   1.3409   20.765   0.8564   19.624   1.7633   21.842   1.6650   44.102   1.9992   46.569   1.7877 -2.467014 2.681879 
1 1 1  -14    1   35 o   35.460   1.8115   12.846   0.9036   11.680   1.8401   13.971   1.7756   33.832   2.7195   37.087   2.3939 -3.254120 3.623005 
1 1 1  -14    1   36 o   71.628   1.5372   51.872   1.5345   53.914   3.4437   50.230   2.7679   72.801   2.3652   70.456   1.9643 2.345322 3.074460 
1 1 1  -14    1   37 f   47.042   1.6832   22.599   1.1175   23.255   2.1811   21.909   2.2917   47.781   2.2824   46.304   2.4746 1.477077 3.366491 
1 1 1  -14    1   38 o   39.102   1.6418   15.629   0.9069   16.702   1.8708   14.620   1.7603   40.406   2.3151   37.798   2.3285 2.608158 3.283506 
1 1 1  -14    1   39 o   15.601   3.2072   2.6178   0.8142   4.2947   1.7172   1.1059   1.5483   19.473   4.4968   11.729   4.5742 7.744263 6.414360 
1 1 1  -14    1   40 o   11.497   3.3069   0.7362   0.8248   1.9261   2.0183  -0.0860   1.3947   13.880   5.2692   9.1132   3.9974 4.767191 6.613854 
1 1 1  -14    1   41 o   29.003   1.7674   8.7641   0.7247   8.5371   1.4193   9.0010   1.4807   28.629   2.4787   29.377   2.5202 -0.7477360 3.534852 
1 1 1  -14    1   42 o   14.918   3.0587   2.4716   0.7544   0.9093   1.4223   4.2363   1.6067   10.809   4.3318   19.028   4.3197 -8.219086 6.117478 
1 1 1  -14    1   43 o   10.020   3.1414  -0.0246   0.8875  -0.3809   1.8770   0.2949   1.6835   9.8079   4.4454   10.232   4.4398 -0.4244585 6.282784 
1 1 1  -14    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    2    4 o  331.869   4.5070  1101.53   21.099  1131.36   44.354  1074.46   40.243  336.136   6.5976  327.602   6.1421 8.533844 9.014048 
1 1 1  -14    2    5 o  230.282   2.2582  530.009   7.3435  545.018   15.274  516.111   14.143  233.417   3.2718  227.146   3.1133 6.270889 4.516351 
1 1 1  -14    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    2    7 o  237.628   3.4517  564.916   16.404  564.916   16.404  ?   ?   237.628   3.4517  ?   ?       ?      ? 
1 1 1  -14    2    8 o  359.684   3.7668  1313.97   17.169  1225.31   45.853  1367.03   27.445  349.737   6.5553  369.630   3.7125 -19.89279 7.533575 
1 1 1  -14    2    9 o  181.702   1.9081  323.683   4.7457  376.166   11.603  287.361   8.0302  193.909   2.9918  169.495   2.3689 24.41435 3.816107 
1 1 1  -14    2   10 o  461.913   4.0734  2137.93   26.600  2194.70   53.090  2080.93   53.311  468.073   5.6712  455.754   5.8487 12.31866 8.146742 
1 1 1  -14    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    2   12 f  248.311   3.1702   0.0000   0.0000  ?   ?   616.998   15.744  ?   ?   248.311   3.1702      ?      ? 
1 1 1  -14    2   13 o  318.556   2.9206  1015.20   13.146  1063.73   27.166  969.682   25.473  325.923   4.1675  311.189   4.0929 14.73434 5.841189 
1 1 1  -14    2   14 o   45.964   1.2535   21.786   0.7787   14.626   1.5698   28.834   1.5452   38.236   2.0528   53.692   1.4390 -15.45589 2.506902 
1 1 1  -14    2   15 o  133.435   1.5743  177.974   2.9602  181.653   6.2638  174.677   5.6125  134.738   2.3244  132.132   2.1238 2.606079 3.148603 
1 1 1  -14    2   16 o   62.044   1.4632   40.699   1.1625   49.023   2.0091   29.270   2.7587   70.008   1.4349   54.080   2.5505 15.92735 2.926451 
1 1 1  -14    2   17 o  169.883   1.9588  287.456   4.6849  256.079   8.7398  323.709   10.098  159.943   2.7322  179.823   2.8077 -19.87927 3.917619 
1 1 1  -14    2   18 o  101.987   1.9263  104.070   3.9291  104.070   3.9291  ?   ?   101.987   1.9263  ?   ?       ?      ? 
1 1 1  -14    2   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    2   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    2   21 o  169.489   2.5466   0.0000   0.0000  ?   ?   287.603   8.6323  ?   ?   169.489   2.5466      ?      ? 
1 1 1  -14    2   22 o   46.164   1.2847   21.096   0.8270   16.297   1.4961   27.027   1.8493   40.356   1.8536   51.972   1.7792 -11.61588 2.569301 
1 1 1  -14    2   23 o  214.080   2.1077  459.309   6.3795  443.965   12.681  474.842   12.838  210.477   3.0125  217.683   2.9488 -7.205917 4.215486 
1 1 1  -14    2   24 o   44.988   1.4584   20.252   0.9265   20.662   1.9231   19.870   1.7879   45.426   2.1167   44.549   2.0067 0.8768005 2.916703 
1 1 1  -14    2   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    2   26 o  152.635   1.7174  231.435   3.6724  203.907   6.6417  265.482   8.2145  142.598   2.3288  162.671   2.5249 -20.07281 3.434877 
1 1 1  -14    2   27 o   39.474   1.6089   15.631   0.8773   21.126   1.9108   10.967   1.6220   45.897   2.0816   33.051   2.4538 12.84669 3.217803 
1 1 1  -14    2   28 o   61.127   1.2637   37.234   1.0838   44.928   2.3531   30.665   2.0091   66.949   1.7574   55.306   1.8163 11.64330 2.527379 
1 1 1  -14    2   29 f   61.801   1.1098   38.265   0.9693   37.577   1.8893   38.990   1.9907   61.233   1.5427   62.369   1.5959 -1.135952 2.219632 
1 1 1  -14    2   30 o   17.960   2.8580   3.3423   0.7103   4.7923   1.6189   2.2088   1.2657   21.383   3.9329   14.538   4.1480 6.844362 5.716025 
1 1 1  -14    2   31 o   30.112   1.7471   9.3066   0.7096   5.7354   1.3425   13.311   1.5053   23.834   2.8163   36.389   2.0683 -12.55565 3.494193 
1 1 1  -14    2   32 o   55.555   1.3364   31.162   1.0425   28.557   2.1596   33.592   2.0152   53.279   2.0267   57.830   1.7424 -4.551464 2.672712 
1 1 1  -14    2   33 o   66.502   1.3117   44.333   1.2174   46.301   2.7218   42.741   2.2026   67.796   2.0073   65.207   1.6889 2.589279 2.623344 
1 1 1  -14    2   34 o   94.205   1.4345   88.891   1.8958   80.072   3.4560   99.606   4.1994   89.106   1.9393   99.305   2.1144 -10.19821 2.869051 
1 1 1  -14    2   35 o   71.555   1.3592   51.855   1.3673   59.541   2.7863   44.449   2.6849   76.814   1.8137   66.295   2.0250 10.51949 2.718445 
1 1 1  -14    2   36 o   50.016   1.5252   25.557   1.0670   28.351   2.0613   22.558   2.2118   52.936   1.9470   47.095   2.3483 5.841755 3.050435 
1 1 1  -14    2   37 f   32.111   2.1015   11.073   0.8936   15.001   1.7510   6.9796   1.8248   38.374   2.2815   25.848   3.5298 12.52632 4.203000 
1 1 1  -14    2   38 o   44.035   1.4981   19.727   0.9279   19.123   1.7357   20.420   1.9937   43.358   2.0016   44.712   2.2295 -1.354343 2.996185 
1 1 1  -14    2   39 o   92.409   1.4162   86.924   1.8488   92.421   3.8246   81.780   3.5789   95.230   2.0081   89.589   1.9974 5.641037 2.832334 
1 1 1  -14    2   40 o   14.333   3.4053   2.1782   0.8801   3.1703   1.5698   0.9124   2.0029   16.531   4.5886   12.134   5.0329 4.397007 6.810683 
1 1 1  -14    2   41 o   34.830   1.9398   12.733   0.9501   10.786   1.8125   14.878   1.9968   31.979   2.8339   37.681   2.6496 -5.702471 3.879616 
1 1 1  -14    2   42 o   35.760   2.1990   14.006   1.0653   16.761   1.9999   10.866   2.2794   40.034   2.4977   31.485   3.6199 8.549511 4.397960 
1 1 1  -14    2   43 o   36.668   2.1009   14.413   1.0882   15.452   2.2364   13.428   2.1197   37.976   2.9445   35.359   2.9974 2.617737 4.201707 
1 1 1  -14    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    3    3 o  699.629   11.717   0.0000   0.0000  ?   ?   4915.04  163.952  ?   ?   699.629   11.717      ?      ? 
1 1 1  -14    3    4 o  423.141   3.8944  1792.64   23.284  1813.65   45.671  1770.78   47.502  425.681   5.3645  420.600   5.6470 5.081146 7.788850 
1 1 1  -14    3    5 o  392.084   3.5203  1538.31   19.476  1533.10   37.463  1543.94   40.566  391.406   4.7857  392.763   5.1642 -1.357025 7.040697 
1 1 1  -14    3    6 o  395.962   3.4939  1568.47   19.555  1609.57   40.056  1529.26   38.210  401.025   4.9942  390.899   4.8874 10.12616 6.987728 
1 1 1  -14    3    7 o  147.385   1.8148  211.527   3.6291  253.219   9.1423  184.083   6.0180  159.104   2.8730  135.665   2.2180 23.43915 3.629578 
1 1 1  -14    3    8 o  264.146   2.7767  705.938   9.9002  653.134   23.378  744.726   17.172  255.453   4.5758  272.840   3.1470 -17.38734 5.553493 
1 1 1  -14    3    9 o  308.872   4.1743   0.0000   0.0000  ?   ?   954.826   25.786  ?   ?   308.872   4.1743      ?      ? 
1 1 1  -14    3   10 o  146.673   1.6565  214.809   3.4304  200.350   6.5771  230.572   7.1700  141.524   2.3237  151.823   2.3613 -10.29878 3.312906 
1 1 1  -14    3   11 o  110.624   1.3374  122.510   2.0897  115.860   4.1902  129.125   4.1687  107.626   1.9466  113.622   1.8345 -5.995590 2.674826 
1 1 1  -14    3   12 o  160.723   1.7183  258.802   3.8727  253.268   8.3098  263.633   7.2530  159.107   2.6114  162.340   2.2339 -3.233231 3.436502 
1 1 1  -14    3   13 o  204.320   2.0568  411.107   5.7646  465.070   13.925  372.990   9.8365  215.562   3.2300  193.078   2.5473 22.48448 4.113595 
1 1 1  -14    3   14 o  288.894   2.7288  836.140   11.142  798.498   22.201  874.063   22.367  282.356   3.9314  295.431   3.7855 -13.07507 5.457686 
1 1 1  -14    3   15 o  318.415   3.0802  1001.68   13.547  1132.88   32.050  905.640   23.464  336.151   4.7672  300.680   3.9018 35.47076 6.160405 
1 1 1  -14    3   16 o  133.400   1.9556  180.380   3.6136  202.399   6.7983  155.397   7.7138  142.217   2.3901  124.584   3.0958 17.63215 3.911107 
1 1 1  -14    3   17 o  240.037   2.7133  586.175   8.7899  631.950   15.385  525.164   20.506  251.225   3.0619  228.850   4.4801 22.37497 5.426510 
1 1 1  -14    3   18 f  122.028   2.1940  149.016   5.3545  149.016   5.3545  ?   ?   122.028   2.1940  ?   ?       ?      ? 
1 1 1  -14    3   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    3   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    3   21 o  217.915   3.2205   0.0000   0.0000  ?   ?   475.776   14.036  ?   ?   217.915   3.2205      ?      ? 
1 1 1  -14    3   22 o   64.844   1.2020   41.809   1.0955   46.611   2.3962   37.764   2.0183   68.252   1.7554   61.436   1.6426 6.815636 2.404068 
1 1 1  -14    3   23 f  152.872   1.6624  233.911   3.5919  229.168   7.0042  238.903   7.3728  151.285   2.3149  154.458   2.3867 -3.173584 3.324888 
1 1 1  -14    3   24 o   42.225   1.6019   17.946   0.9434   13.968   1.8217   22.220   1.9569   37.341   2.4392   47.108   2.0770 -9.766361 3.203732 
1 1 1  -14    3   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    3   26 f   67.340   1.2659   45.427   1.2027   50.252   2.4668   40.836   2.3470   70.833   1.7413   63.847   1.8380 6.985592 2.531849 
1 1 1  -14    3   27 o   76.667   1.2194   58.768   1.3132   60.767   2.8447   57.053   2.4392   77.866   1.8266   75.467   1.6160 2.398720 2.438896 
1 1 1  -14    3   28 o   65.535   1.2196   42.203   1.1061   36.013   1.9108   50.713   2.6266   59.952   1.5936   71.119   1.8466 -11.16685 2.439162 
1 1 1  -14    3   29 o   37.002   1.4486   13.743   0.7579   14.085   1.5329   13.409   1.4991   37.457   2.0462   36.547   2.0510 0.9100189 2.897148 
1 1 1  -14    3   30 o   44.979   1.2639   20.280   0.8031   19.329   1.5514   21.301   1.6650   43.888   1.7674   46.069   1.8071 -2.181015 2.527711 
1 1 1  -14    3   31 o   27.074   2.0655   7.3542   0.7768   9.7198   1.7203   5.4067   1.4162   31.030   2.7720   23.119   3.0628 7.910913 4.130998 
1 1 1  -14    3   32 o   49.260   1.8989   0.0000   0.0000  ?   ?    24.395   1.8708  ?   ?    49.260   1.8989      ?      ? 
1 1 1  -14    3   33 o   86.115   1.3694   74.826   1.6583   71.906   3.4806   77.482   3.1672   84.468   2.0603   87.761   1.8045 -3.292953 2.738759 
1 1 1  -14    3   34 o   98.029   1.4614   96.941   2.0233  104.730   4.1748   89.616   3.9260  101.854   2.0494   94.203   2.0838 7.650810 2.922730 
1 1 1  -14    3   35 o   38.319   1.7347   15.449   0.8910   11.354   1.9292   18.963   1.6558   33.310   2.8959   43.328   1.9108 -10.01796 3.469476 
1 1 1  -14    3   36 o   30.264   2.0294   9.2710   0.8463   10.368   2.0091   8.4726   1.4623   31.707   3.1682   28.820   2.5369 2.887112 4.058736 
1 1 1  -14    3   37 o   27.723   2.5313   8.4657   0.8932   5.0565   1.7940   11.846   1.7787   21.445   4.3345   34.000   2.6157 -12.55465 5.062571 
1 1 1  -14    3   38 o   35.224   1.6703   12.549   0.8217   14.693   1.8708   10.869   1.4653   37.835   2.4724   32.614   2.2465 5.221321 3.340575 
1 1 1  -14    3   39 o   24.132   2.5040   6.2631   0.8039   8.7675   1.7418   4.1165   1.4930   28.997   3.0034   19.266   4.0074 9.731110 5.007991 
1 1 1  -14    3   40 f   22.976   3.0175   5.7713   0.9392   9.0870   2.2426   3.3823   1.6159   28.905   3.8792   17.048   4.6230 11.85691 6.034976 
1 1 1  -14    3   41 o   40.883   1.8394   17.616   1.0299   16.524   2.3439   18.472   1.8371   39.469   2.9694   42.297   2.1716 -2.828449 3.678707 
1 1 1  -14    3   42 o   15.629   3.2150   2.9183   0.7703   3.4253   1.4223   2.3194   1.6804   17.122   4.1835   14.137   4.8830 2.984797 6.430013 
1 1 1  -14    3   43 o   21.508   3.1836   5.5101   0.9190   5.3760   1.6189   5.6863   2.1258   21.650   3.8793   21.365   5.0489 0.2854214 6.367126 
1 1 1  -14    4    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    4    3 o  666.468   7.9512   0.0000   0.0000  ?   ?   4450.43  105.984  ?   ?   666.468   7.9512      ?      ? 
1 1 1  -14    4    4 f  635.651   5.4394  4033.45   48.612  3820.46   90.225  4282.27  105.400  617.580   7.3047  653.722   8.0616 -36.14209 10.87875 
1 1 1  -14    4    5 o  367.054   3.3301  1348.60   17.279  1324.15   34.883  1372.60   34.240  363.752   4.7948  370.356   4.6227 -6.603760 6.660275 
1 1 1  -14    4    6 o  457.567   4.0863  2096.01   26.440  2081.59   52.368  2110.72   53.401  455.981   5.7424  459.153   5.8151 -3.171875 8.172545 
1 1 1  -14    4    7 o  170.917   1.8919  291.206   4.5553  331.072   9.6799  255.768   8.6047  181.929   2.6603  159.905   2.6906 22.02380 3.783713 
1 1 1  -14    4    8 o  176.903   2.2570  312.260   4.8391  315.694   14.229  310.490   7.3329  177.615   4.0057  176.191   2.0809 1.424850 4.513978 
1 1 1  -14    4    9 o  181.581   1.9828  329.605   5.0881  313.356   9.9072  346.761   10.460  176.984   2.7989  186.178   2.8092 -9.194458 3.965511 
1 1 1  -14    4   10 o  117.842   1.5402  138.898   2.5665  136.000   5.0934  141.840   5.1732  116.604   2.1841  119.081   2.1722 -2.477348 3.080314 
1 1 1  -14    4   11 o  273.120   2.5759  744.172   9.9172  693.175   18.675  801.924   21.148  263.180   3.5479  283.061   3.7355 -19.88074 5.151867 
1 1 1  -14    4   12 o  188.661   1.9113  354.262   5.0659  384.731   11.081  328.599   9.3327  196.090   2.8254  181.231   2.5748 14.85966 3.822644 
1 1 1  -14    4   13 o  182.083   1.8779  331.174   4.8182  289.416   9.2129  376.956   10.101  170.069   2.7086  194.098   2.6020 -24.02834 3.755885 
1 1 1  -14    4   14 o  115.826   2.1550  134.222   4.9920  134.222   4.9920  ?   ?   115.826   2.1550  ?   ?       ?      ? 
1 1 1  -14    4   15 o  132.092   1.6067  175.243   2.9780  164.432   6.2638  185.042   5.6771  128.187   2.4432  135.996   2.0872 -7.808990 3.213377 
1 1 1  -14    4   16 o  136.242   1.6888  190.985   3.0387  213.396   5.2378  160.017   7.2376  146.051   1.7931  126.433   2.8622 19.61853 3.377529 
1 1 1  -14    4   17 o   73.378   1.4017   52.064   1.3779   44.753   2.2333   63.839   3.5973   66.885   1.6695   79.871   2.2519 -12.98667 2.803325 
1 1 1  -14    4   18 o  163.324   1.7427  265.835   4.0093  294.233   8.6077  241.075   7.5049  171.451   2.5103  155.198   2.4179 16.25323 3.485316 
1 1 1  -14    4   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    4   20 o  141.663   2.2712  200.421   4.5372  186.550   8.5739  216.011   9.6369  136.477   3.1412  146.849   3.2812 -10.37119 4.542389 
1 1 1  -14    4   21 o  120.132   1.5176  143.041   2.5441  129.970   4.5435  159.673   5.7815  113.963   1.9934  126.301   2.2888 -12.33813 3.035166 
1 1 1  -14    4   22 o   30.237   1.7101   9.2119   0.7132   12.319   1.5176   6.4573   1.3455   35.081   2.1629   25.393   2.6494 9.688154 3.420162 
1 1 1  -14    4   23 o   34.000   1.7372   11.722   0.8200   13.366   1.5667   9.9164   1.7203   36.539   2.1439   31.461   2.7340 5.077875 3.474360 
1 1 1  -14    4   24 f  110.526   1.4797  121.944   2.2935  127.319   5.0227  117.427   4.2209  112.751   2.2273  108.302   1.9487 4.449516 2.959470 
1 1 1  -14    4   25 o   56.642   1.4261   31.607   1.1223   37.491   2.6204   27.199   1.9630   61.170   2.1419   52.114   1.8834 9.056183 2.852175 
1 1 1  -14    4   26 o  151.380   1.6407  229.624   3.5093  244.860   7.2223  215.224   6.8260  156.262   2.3110  146.497   2.3297 9.764450 3.281484 
1 1 1  -14    4   27 o   35.352   1.4965   12.787   0.7274   9.8120   1.4991   15.590   1.4131   31.263   2.3976   39.441   1.7914 -8.178761 2.992972 
1 1 1  -14    4   28 o  122.871   1.5244  151.559   2.6477  153.649   5.2378  149.422   5.3545  123.736   2.1165  122.006   2.1944 1.730072 3.048728 
1 1 1  -14    4   29 o  148.876   1.7752  222.978   3.7371  226.790   7.4619  219.153   7.4865  150.160   2.4846  147.592   2.5362 2.567780 3.550450 
1 1 1  -14    4   30 o   76.535   1.3140   58.799   1.4200   58.958   2.9368   58.651   2.7494   76.625   1.9164   76.444   1.7983 0.1810303 2.628010 
1 1 1  -14    4   31 o   34.478   1.6125   11.946   0.7851   11.287   1.5084   12.663   1.6374   33.489   2.2520   35.466   2.3083 -1.977398 3.224905 
1 1 1  -14    4   32 o  148.892   1.7825  224.354   3.7360  197.480   7.4066  251.707   7.5387  139.799   2.6490  157.984   2.3859 -18.18549 3.565074 
1 1 1  -14    4   33 o   60.721   1.3824   36.913   1.1782   34.044   2.1596   40.357   2.5928   58.161   1.8566   63.281   2.0486 -5.119591 2.764728 
1 1 1  -14    4   34 o   66.762   1.3744   44.900   1.2962   42.504   2.5006   47.478   2.6911   64.920   1.9259   68.603   1.9613 -3.682518 2.748808 
1 1 1  -14    4   35 o   57.303   1.2065   33.143   0.9760   31.387   1.9722   34.864   1.9323   55.781   1.7678   58.825   1.6424 -3.043835 2.413044 
1 1 1  -14    4   36 f   9.8418   2.9296  -0.0498   0.7390  -1.2902   1.7295   0.8755   1.2902   8.8443   4.0994   10.839   4.1862 -1.995062 5.859158 
1 1 1  -14    4   37 o   42.940   1.7147   18.853   1.0352   19.175   1.9630   18.493   2.1903   43.387   2.2622   42.492   2.5773 0.8943405 3.429317 
1 1 1  -14    4   38 o   30.370   2.1159   9.6589   0.8928   10.482   1.6712   8.7153   1.9169   31.903   2.6192   28.837   3.3238 3.066101 4.231721 
1 1 1  -14    4   39 o   44.419   1.6165   20.276   1.0014   20.874   1.8493   19.569   2.1842   45.244   2.0438   43.594   2.5051 1.649319 3.233042 
1 1 1  -14    4   40 o   11.715   3.2505   1.0733   0.7932   1.4807   1.3517   0.4946   1.9200   12.106   4.3595   11.324   4.8227 0.7818489 6.501055 
1 1 1  -14    4   41 o   28.656   2.4956   8.7919   0.9973   10.847   2.2856   7.2008   1.7695   31.518   3.6258   25.794   3.4300 5.723991 4.991142 
1 1 1  -14    4   42 o   13.234   3.4762   1.8814   0.8520   2.1596   1.9630   1.6681   1.5053   13.943   5.2205   12.525   4.5916 1.418208 6.952471 
1 1 1  -14    4   43 o   24.960   2.7822   7.3190   0.8983   5.2685   1.9384   9.0900   1.6742   20.759   4.7668   29.161   2.8707 -8.402506 5.564473 
1 1 1  -14    5    1 o  323.853   3.2271  1049.74   14.774  1086.15   29.599  1013.46   29.497  329.464   4.4919  318.241   4.6344 11.22287 6.454109 
1 1 1  -14    5    2 f  196.523   2.0836  381.902   5.6487  353.335   9.7997  420.778   13.336  187.952   2.6070  205.095   3.2511 -17.14265 4.167216 
1 1 1  -14    5    3 o  509.881   4.3901  2602.13   31.647  2528.68   62.159  2678.31   64.472  502.555   6.1843  517.206   6.2327 -14.65033 8.780210 
1 1 1  -14    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    5    5 o  161.444   1.7112  260.363   3.9025  276.535   8.0978  245.320   7.5325  166.277   2.4350  156.612   2.4048 9.664963 3.422380 
1 1 1  -14    5    6 o  305.867   2.8563  936.266   12.352  919.483   24.831  952.878   24.579  303.136   4.0957  308.597   3.9824 -5.461029 5.712613 
1 1 1  -14    5    7 o   47.432   1.2560   22.178   0.8241   15.882   1.4653   30.268   1.8831   39.850   1.8386   55.013   1.7115 -15.16367 2.511912 
1 1 1  -14    5    8 o  192.762   2.2619  374.265   5.6981  360.696   14.586  382.964   9.3512  189.855   3.8413  195.669   2.3895 -5.813736 4.523883 
1 1 1  -14    5    9 o  270.245   2.4243  729.676   9.2527  775.974   19.274  686.926   17.796  278.476   3.4606  262.014   3.3960 16.46219 4.848551 
1 1 1  -14    5   10 o  249.370   3.2294   0.0000   0.0000  ?   ?   622.227   16.106  ?   ?   249.370   3.2294      ?      ? 
1 1 1  -14    5   11 o  448.194   4.0201  2010.40   25.412  2071.25   53.542  1955.42   48.369  454.608   5.8888  441.780   5.4743 12.82825 8.040248 
1 1 1  -14    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    5   13 o   46.503   1.1774   20.896   0.7446   13.704   1.2564   31.359   1.8278   37.014   1.6972   55.992   1.6322 -18.97800 2.354733 
1 1 1  -14    5   14 o  145.130   1.8183  204.840   3.5231  241.923   9.1883  181.779   5.7139  155.466   2.9551  134.793   2.1195 20.67308 3.636604 
1 1 1  -14    5   15 o  171.544   1.8730  294.829   4.5232  288.510   9.4986  300.573   8.6354  169.779   2.7974  173.308   2.4913 -3.529480 3.745924 
1 1 1  -14    5   16 o   90.170   1.3258   76.081   1.4981   63.639   2.2395  101.219   4.5251   79.764   1.4038  100.575   2.2496 -20.81090 2.651667 
1 1 1  -14    5   17 o  132.365   1.6964  176.934   3.0695  186.590   5.4436  164.450   7.0379  136.560   1.9931  128.170   2.7456 8.389709 3.392720 
1 1 1  -14    5   18 o   69.676   1.4302   47.301   1.3136   42.907   2.1043   54.602   3.4959   65.490   1.6066   73.862   2.3665 -8.371346 2.860356 
1 1 1  -14    5   19 o  130.298   2.2128  169.593   4.0685  184.467   8.5678  156.143   7.7476  135.723   3.1563  124.873   3.1022 10.85075 4.425617 
1 1 1  -14    5   20 o  449.885   4.0542  2024.02   25.610  2194.57   56.171  1881.10   47.072  467.092   6.0129  432.678   5.4396 34.41434 8.108303 
1 1 1  -14    5   21 o  223.313   3.0099  499.534   13.443  499.534   13.443  ?   ?   223.313   3.0099  ?   ?       ?      ? 
1 1 1  -14    5   22 o   71.517   1.1985   51.227   1.2104   54.427   2.4207   48.028   2.4207   73.754   1.6411   69.280   1.7471 4.473740 2.396956 
1 1 1  -14    5   23 o  192.538   2.0323  368.397   5.4895  326.655   9.9994  419.205   12.171  180.560   2.7690  204.515   2.9756 -23.95494 4.064682 
1 1 1  -14    5   24 o   89.347   1.4554   79.417   1.8139   85.334   4.0950   74.711   3.2563   92.306   2.2182   86.388   1.8847 5.917992 2.910727 
1 1 1  -14    5   25 o   56.200   1.3475   31.090   1.0536   37.743   2.4484   26.066   1.8493   61.381   1.9944   51.018   1.8124 10.36340 2.694918 
1 1 1  -14    5   26 o   42.258   1.2906   17.779   0.7646   19.372   1.6927   16.466   1.3947   43.970   1.9248   40.546   1.7199 3.424004 2.581236 
1 1 1  -14    5   27 o   48.894   1.3579   23.713   0.9028   25.550   2.2026   22.438   1.5299   50.463   2.1824   47.326   1.6163 3.137604 2.715758 
1 1 1  -14    5   28 f   89.180   1.2534   79.704   1.5789   78.705   3.0597   80.769   3.2625   88.609   1.7265   89.752   1.8175 -1.142899 2.506822 
1 1 1  -14    5   29 o   80.284   1.2385   63.533   1.3828   53.609   2.4238   76.714   3.2195   73.123   1.6574   87.445   1.8408 -14.32247 2.477003 
1 1 1  -14    5   30 o   40.211   1.4837   16.270   0.8400   15.858   1.7603   16.647   1.6067   39.711   2.2163   40.711   1.9732 -0.9999886 2.967467 
1 1 1  -14    5   31 o   40.977   1.4823   17.282   0.8265   13.956   1.8063   20.088   1.5237   37.217   2.4267   44.736   1.7030 -7.518757 2.964659 
1 1 1  -14    5   32 o   40.616   1.4403   16.602   0.8271   16.174   1.6527   17.031   1.6558   40.089   2.0613   41.143   2.0122 -1.054642 2.880674 
1 1 1  -14    5   33 o  100.803   1.4220  101.987   2.0044  106.973   4.4513   97.901   3.6465  102.976   2.1613   98.629   1.8486 4.347687 2.844046 
1 1 1  -14    5   34 o   97.809   1.4975   97.012   2.0468   92.393   4.4114  101.010   3.8185   95.535   2.3088  100.084   1.9076 -4.549088 2.994929 
1 1 1  -14    5   35 o   30.653   2.0426   9.7797   0.8591   11.151   1.5974   8.1838   1.8586   33.125   2.4113   28.181   3.2976 4.943855 4.085114 
1 1 1  -14    5   36 o   19.067   2.8958   3.9442   0.7853   5.6678   1.6312   2.3439   1.5145   23.358   3.4918   14.776   4.6206 8.582057 5.791560 
1 1 1  -14    5   37 o   26.487   2.2629   7.2970   0.8311   7.1240   1.8555   7.4373   1.5053   26.088   3.5562   26.885   2.7995 -0.7967491 4.525872 
1 1 1  -14    5   38 f   45.315   1.7731   21.227   1.1257   24.060   2.2241   18.324   2.2794   48.494   2.2932   42.136   2.7048 6.358524 3.546107 
1 1 1  -14    5   39 o   15.820   3.2107   2.8083   0.8209   1.3455   1.8924   3.9291   1.4500   12.818   5.0431   18.822   3.9750 -6.004020 6.421309 
1 1 1  -14    5   40 o   18.936   3.4310   4.2031   0.9226   3.5666   1.7265   4.9336   1.9814   17.418   4.8033   20.455   4.9004 -3.036997 6.861927 
1 1 1  -14    5   41 o   64.596   1.4983   43.055   1.3684   44.369   2.7648   41.767   2.7095   65.582   2.1079   63.610   2.1298 1.972404 2.996527 
1 1 1  -14    5   42 o   22.708   2.9500   5.9466   0.9183   6.7983   1.8094   5.0688   1.8647   24.843   3.6417   20.573   4.6420 4.269150 5.900023 
1 1 1  -14    5   43 o   25.708   3.0009   7.8077   1.0087   8.7552   1.8094   6.6140   2.2794   28.393   3.1864   23.023   5.0862 5.369297 6.001872 
1 1 1  -14    6    1 o  246.971   2.3622  609.851   8.1940  614.833   17.624  605.521   15.314  247.907   3.5546  246.035   3.1121 1.872498 4.724448 
1 1 1  -14    6    2 o  282.380   2.7503  797.301   10.977  838.047   22.505  758.507   21.427  289.419   3.8880  275.342   3.8910 14.07700 5.500622 
1 1 1  -14    6    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    6    4 o  102.728   1.4390  105.504   2.0887  112.736   4.2731   98.590   4.0858  106.170   2.0124   99.285   2.0576 6.884819 2.878101 
1 1 1  -14    6    5 o  244.884   2.2430  599.997   7.7463  597.648   16.168  602.158   14.872  244.420   3.3074  245.348   3.0307 -0.9282227 4.485987 
1 1 1  -14    6    6 o  355.014   3.2379  1254.88   16.172  1382.13   35.101  1146.17   29.989  371.607   4.7228  338.421   4.4307 33.18668 6.475810 
1 1 1  -14    6    7 o   53.296   1.2030   28.358   0.9053   30.321   1.8924   26.557   1.7357   55.061   1.7184   51.531   1.6841 3.529907 2.406085 
1 1 1  -14    6    8 o  130.385   1.5142  172.753   2.7232  127.909   5.4129  218.158   5.4804  113.081   2.3934  147.689   1.8554 -34.60834 3.028309 
1 1 1  -14    6    9 o  386.152   3.5148  1492.66   19.174  1510.60   39.549  1475.77   37.217  388.391   5.0914  383.912   4.8471 4.478455 7.029690 
1 1 1  -14    6   10 o  323.970   3.0134  1042.54   13.643  1143.58   30.711  961.769   24.548  337.961   4.5435  309.979   3.9597 27.98105 6.026837 
1 1 1  -14    6   11 o  231.432   2.3480  535.429   7.6540  464.363   14.687  612.768   15.984  215.408   3.4092  247.456   3.2296 -32.04814 4.696021 
1 1 1  -14    6   12 o  299.157   2.8216  895.533   11.930  851.355   23.301  941.884   24.447  291.600   3.9954  306.713   3.9853 -15.11301 5.643210 
1 1 1  -14    6   13 o  282.341   2.7421  798.244   10.908  799.306   22.979  797.285   20.764  282.500   4.0670  282.182   3.6791 0.3174744 5.484203 
1 1 1  -14    6   14 o  227.773   2.3237  519.419   7.4848  518.636   15.025  520.197   14.915  227.600   3.3008  227.945   3.2715 -0.3445435 4.647364 
1 1 1  -14    6   15 o  105.016   1.3682  110.363   2.0197  109.858   4.3069  110.810   3.8031  104.787   2.0551  105.246   1.8068 -0.4591599 2.736399 
1 1 1  -14    6   16 o  148.495   1.9040  218.093   3.8775  203.047   6.6509  239.130   9.2989  142.444   2.3346  154.547   3.0085 -12.10324 3.808012 
1 1 1  -14    6   17 f  242.368   2.8011  588.562   8.6092  588.051   13.581  589.446   23.516  242.361   2.8019  242.376   4.8512 -0.1477051E-01 5.602176 
1 1 1  -14    6   18 f   71.284   1.6473   52.452   1.5877   68.518   3.1212   35.816   3.2317   82.753   1.8858   59.814   2.7015 22.93938 3.294598 
1 1 1  -14    6   19 o  434.767   3.9128  1896.50   24.031  1969.02   49.862  1829.03   46.387  442.749   5.6309  426.784   5.4345 15.96405 7.825660 
1 1 1  -14    6   20 o  135.577   1.6426  184.246   3.1425  175.058   6.3959  193.121   6.1778  132.244   2.4182  138.910   2.2237 -6.665909 3.285183 
1 1 1  -14    6   21 o  123.736   1.4497  152.581   2.5198  143.852   4.6510  162.902   5.4989  119.896   1.9396  127.577   2.1551 -7.681137 2.899415 
1 1 1  -14    6   22 o   70.173   1.1927   49.272   1.1834   47.810   2.3501   50.756   2.3839   69.123   1.6999   71.222   1.6736 -2.098541 2.385478 
1 1 1  -14    6   23 o  160.462   1.7755  256.553   4.0056  280.830   8.7275  235.960   7.4035  167.431   2.6063  153.493   2.4117 13.93785 3.550919 
1 1 1  -14    6   24 f  129.046   1.5987  166.719   2.9162  159.338   5.7047  174.437   5.9658  126.125   2.2615  131.966   2.2604 -5.840698 3.197454 
1 1 1  -14    6   25 o   69.296   1.2749   47.171   1.2241   35.082   2.1504   63.145   2.8416   59.186   1.8167   79.406   1.7893 -20.22013 2.549856 
1 1 1  -14    6   26 o   73.410   1.2658   53.787   1.3098   59.385   2.7924   48.842   2.4668   76.992   1.8135   69.827   1.7664 7.165039 2.531538 
1 1 1  -14    6   27 o   57.575   1.2778   33.188   1.0392   31.841   2.0029   34.640   2.1596   56.365   1.7768   58.786   1.8369 -2.420361 2.555563 
1 1 1  -14    6   28 o   30.812   1.5757   9.5540   0.6831   9.9471   1.3117   9.1269   1.4254   31.482   2.0833   30.141   2.3646 1.341496 3.151396 
1 1 1  -14    6   29 o   60.460   1.2670   36.610   1.0818   34.554   2.0767   38.845   2.2579   58.693   1.7691   62.226   1.8143 -3.533287 2.534030 
1 1 1  -14    6   30 o   16.477   2.9598   2.8626   0.6855   2.7433   1.2503   3.0075   1.5176   16.105   3.9145   16.849   4.4405 -0.7438354 5.919558 
1 1 1  -14    6   31 o   35.260   1.5752   12.632   0.7742   10.982   1.6189   14.143   1.4838   33.009   2.4523   37.511   1.9778 -4.502060 3.150412 
1 1 1  -14    6   32 o   77.643   1.3526   60.415   1.4766   57.357   2.7433   63.980   3.1979   75.543   1.8157   79.742   2.0052 -4.198364 2.705102 
1 1 1  -14    6   33 o   11.739   2.7628   1.2821   0.5588   0.6574   1.0906   1.9384   1.1459   9.8967   3.8432   13.582   3.9702 -3.685550 5.525609 
1 1 1  -14    6   34 o   18.787   2.6357   4.0596   0.6712   5.8644   1.2073   1.8002   1.5114   24.040   2.5110   13.533   4.6348 10.50675 5.271330 
1 1 1  -14    6   35 o   72.875   1.3295   53.644   1.3523   53.729   2.4760   53.542   2.9798   73.006   1.6958   72.744   2.0482 0.2611771 2.659063 
1 1 1  -14    6   36 o   48.208   1.4168   23.672   0.9581   26.370   1.8801   20.868   1.9538   51.073   1.8406   45.343   2.1544 5.730083 2.833595 
1 1 1  -14    6   37 o   14.569   2.9907   2.3240   0.6548   2.5467   1.2595   2.0828   1.3640   15.220   4.0610   13.917   4.3914 1.303138 5.981341 
1 1 1  -14    6   38 o   65.643   1.5183   42.560   1.3686   57.434   3.3577   32.327   2.3101   74.954   2.2398   56.332   2.0505 18.62146 3.036653 
1 1 1  -14    6   39 o   27.913   2.2023   8.1527   0.8592   6.4328   1.6312   10.067   1.8155   24.726   3.2985   31.100   2.9189 -6.373442 4.404588 
1 1 1  -14    6   40 f   18.256   3.0138   3.7982   0.7590   4.0858   1.6650   3.5574   1.3947   18.788   4.4865   17.724   4.0253 1.063835 6.027563 
1 1 1  -14    6   41 o   9.0664   2.8529  -0.1885   0.7264  -0.3656   1.3302   0.0246   1.6005   8.3929   3.7763   9.7400   4.2772 -1.347124 5.705701 
1 1 1  -14    6   42 o   19.314   3.3126   4.3738   0.8619   5.5019   2.1658   3.6280   1.4316   21.009   5.1803   17.619   4.1300 3.389517 6.625117 
1 1 1  -14    6   43 o   20.933   3.0721   5.0697   0.9018   2.8047   1.5729   8.1131   2.1135   15.126   4.7045   26.740   3.9520 -11.61337 6.144175 
1 1 1  -14    7    1 o  409.005   3.7010  1674.00   21.400  1645.58   41.988  1703.55   43.644  405.469   5.1777  412.541   5.2896 -7.071930 7.401963 
1 1 1  -14    7    2 o  164.783   1.8207  269.861   4.1979  251.695   7.6032  292.254   9.3727  158.633   2.3965  170.932   2.7416 -12.29909 3.641375 
1 1 1  -14    7    3 o  554.556   4.5862  3074.12   35.902  2903.56   68.598  3261.42   75.325  538.462   6.3698  570.650   6.6000 -32.18817 9.172441 
1 1 1  -14    7    4 o  224.436   2.1568  504.246   6.8343  516.010   13.348  491.904   14.005  227.122   2.9385  221.749   3.1579 5.374023 4.313580 
1 1 1  -14    7    5 o  296.892   2.8907  882.152   12.133  872.788   24.551  891.300   23.986  295.331   4.1566  298.453   4.0184 -3.122101 5.781432 
1 1 1  -14    7    6 o  229.675   2.1273  527.695   6.9050  527.152   13.523  528.261   14.110  229.556   2.9455  229.794   3.0701 -0.2377014 4.254539 
1 1 1  -14    7    7 o  254.493   2.7351  659.406   9.1175  597.341   22.736  700.959   15.222  244.282   4.6536  264.705   2.8752 -20.42340 5.470197 
1 1 1  -14    7    8 o  195.818   2.5034  388.087   6.2473  366.907   16.607  400.859   10.015  191.455   4.3371  200.182   2.5014 -8.727386 5.006752 
1 1 1  -14    7    9 o  135.566   2.0896  181.576   3.6602  193.324   9.8765  174.658   5.8153  138.991   3.5529  132.140   2.2004 6.850937 4.179121 
1 1 1  -14    7   10 o  233.718   2.2093  544.468   7.2647  582.951   15.710  511.365   13.514  241.365   3.2545  226.071   2.9888 15.29352 4.418653 
1 1 1  -14    7   11 o  311.195   2.9082  968.242   12.738  992.756   27.203  946.654   23.955  314.875   4.3196  307.515   3.8950 7.360657 5.816336 
1 1 1  -14    7   12 o   60.146   1.1920   35.181   0.9838   44.016   2.4177   29.119   1.6589   66.335   1.8223   53.957   1.5372 12.37795 2.384082 
1 1 1  -14    7   13 o   81.309   1.2815   66.500   1.4508   50.842   2.7924   83.432   3.0198   71.290   1.9585   91.329   1.6532 -20.03926 2.563011 
1 1 1  -14    7   14 o  102.229   2.1245  104.562   4.3438  104.562   4.3438  ?   ?   102.229   2.1245  ?   ?       ?      ? 
1 1 1  -14    7   15 o   18.156   2.1104   3.3943   0.5086   5.1702   1.1213   1.9200   0.9308   22.730   2.4666   13.582   3.4251 9.147717 4.220776 
1 1 1  -14    7   16 o  215.930   2.5095  434.185   6.4007  375.469   9.1945  568.704   21.065  193.697   2.3734  238.163   4.4223 -44.46596 5.018974 
1 1 1  -14    7   17 o  264.534   3.1123  705.184   11.341  728.709   20.272  675.314   25.740  269.667   3.7587  259.400   4.9615 10.26651 6.224508 
1 1 1  -14    7   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    7   19 o  169.523   3.9233   0.0000   0.0000  ?   ?   288.015   13.302  ?   ?   169.523   3.9233      ?      ? 
1 1 1  -14    7   20 o  264.852   2.5824  695.111   9.4901  775.099   22.042  634.632   16.666  278.025   3.9640  251.679   3.3109 26.34677 5.164774 
1 1 1  -14    7   21 o   54.709   1.1856   29.955   0.9160   27.669   1.8033   32.314   1.8616   52.587   1.7146   56.831   1.6379 -4.244122 2.371136 
1 1 1  -14    7   22 o  170.818   2.5025  292.190   8.5494  292.190   8.5494  ?   ?   170.818   2.5025  ?   ?       ?      ? 
1 1 1  -14    7   23 o  123.015   1.5947  149.302   2.7080  134.587   4.6817  169.491   6.4235  115.948   2.0189  130.082   2.4690 -14.13374 3.189375 
1 1 1  -14    7   24 o  118.492   1.6367  139.883   2.7284  126.400   5.0565  155.683   5.9259  112.331   2.2507  124.653   2.3769 -12.32197 3.273468 
1 1 1  -14    7   25 o  112.951   1.5406  126.944   2.4395  115.885   4.4390  140.436   5.4159  107.542   2.0639  118.360   2.2879 -10.81792 3.081246 
1 1 1  -14    7   26 o   56.933   1.2846   32.109   1.0185   41.684   2.2856   24.413   1.8371   64.506   1.7716   49.361   1.8608 15.14447 2.569291 
1 1 1  -14    7   27 o  103.052   1.4078  106.329   2.0487  113.784   4.2701   99.453   3.9383  106.516   2.0044   99.587   1.9773 6.929604 2.815583 
1 1 1  -14    7   28 o   50.588   1.3092   25.399   0.9179   18.355   1.6527   34.197   2.0644   42.775   1.9319   58.401   1.7674 -15.62595 2.618395 
1 1 1  -14    7   29 o   60.925   1.1802   37.198   1.0155   38.013   2.1074   36.440   1.9599   61.564   1.7115   60.286   1.6255 1.278500 2.360444 
1 1 1  -14    7   30 o   13.121   2.9902   0.9104   0.7993   3.4867   1.6773  -1.4346   1.5268   18.108   4.6165   8.1347   3.8017 9.973233 5.980394 
1 1 1  -14    7   31 o   19.670   2.3570   3.9918   0.6397   3.5973   1.2687   4.3930   1.2902   18.514   3.5531   20.825   3.0978 -2.310757 4.713957 
1 1 1  -14    7   32 o   25.100   1.6694   6.3898   0.5878   7.0134   1.1428   5.7293   1.2104   26.385   2.1656   23.815   2.5412 2.570429 3.338755 
1 1 1  -14    7   33 o   56.106   1.3354   31.870   1.0513   35.896   2.0797   27.756   2.1258   59.737   1.7407   52.474   2.0256 7.263264 2.670798 
1 1 1  -14    7   34 o   34.588   1.8643   12.005   0.8983   9.2406   1.6128   15.480   2.0275   30.143   2.6753   39.032   2.5972 -8.889648 3.728625 
1 1 1  -14    7   35 o   22.799   2.2806   5.4465   0.6980   7.2899   1.4838   3.8093   1.3179   26.711   2.7775   18.887   3.6179 7.823587 4.561121 
1 1 1  -14    7   36 f   26.310   2.1199   7.1127   0.7854   8.1684   1.6497   6.1532   1.4991   28.188   2.9262   24.432   3.0680 3.756029 4.239717 
1 1 1  -14    7   37 o   19.098   2.9357   4.0262   0.8052   5.8737   1.6466   2.2579   1.5759   23.693   3.4749   14.503   4.7327 9.189961 5.871415 
1 1 1  -14    7   38 o   56.290   1.4894   32.301   1.1849   33.678   2.4361   30.996   2.3071   57.450   2.1202   55.130   2.0924 2.320545 2.978798 
1 1 1  -14    7   39 o   18.682   3.5370   4.0858   0.9978   5.3914   1.9077   2.6542   2.0920   21.832   4.5216   15.532   5.4403 6.300328 7.073969 
1 1 1  -14    7   40 o   34.749   2.1374   12.838   1.0264   16.475   2.1258   9.4433   1.9845   39.745   2.6743   29.753   3.3350 9.992533 4.274813 
1 1 1  -14    7   41 o   49.767   1.7008   25.811   1.1957   27.442   2.4115   24.207   2.3716   51.375   2.3470   48.160   2.4622 3.215343 3.401572 
1 1 1  -14    7   42 o   41.883   1.4983   18.132   0.8816   17.729   1.6435   18.598   1.9016   41.471   1.9815   42.295   2.2480 -0.8236504 2.996636 
1 1 1  -14    7   43 o   55.402   2.2128   33.371   1.6781   33.666   2.9553   32.984   3.8830   56.340   2.6227   54.464   3.5648 1.876610 4.425609 
1 1 1  -14    8    1 f  251.530   2.3249  632.850   8.2687  651.052   16.730  615.063   16.349  255.106   3.2791  247.954   3.2968 7.151566 4.649855 
1 1 1  -14    8    2 o  388.927   3.4004  1507.99   18.595  1420.32   34.483  1610.59   40.357  376.724   4.5767  401.131   5.0304 -24.40720 6.800813 
1 1 1  -14    8    3 o  589.991   4.9808  3487.65   41.556  3517.77   82.882  3457.35   83.343  592.555   6.9937  587.427   7.0939 5.127075 9.961677 
1 1 1  -14    8    4 o   95.401   1.2159   91.077   1.6389   86.477   3.2747   95.687   3.2809   92.987   1.7609   97.814   1.6771 -4.826912 2.431733 
1 1 1  -14    8    5 o   40.295   1.3470   16.316   0.7625   14.392   1.5421   18.199   1.5084   37.934   2.0327   42.657   1.7680 -4.723019 2.693993 
1 1 1  -14    8    6 o  417.976   3.7101  1738.76   21.763  1604.64   39.850  1900.13   47.948  400.351   4.9769  435.601   5.5036 -35.24960 7.420197 
1 1 1  -14    8    7 o  322.638   3.4413  1043.46   14.351  1037.00   37.859  1047.40   23.111  321.744   5.8835  323.532   3.5716 -1.787994 6.882692 
1 1 1  -14    8    8 o  369.177   3.8981  1386.67   18.473  1279.67   48.089  1453.41   29.995  357.280   6.7299  381.073   3.9356 -23.79361 7.796171 
1 1 1  -14    8    9 o  383.155   3.7567  1482.26   18.879  1417.68   47.862  1524.32   31.178  376.069   6.3634  390.240   3.9947 -14.17102 7.513357 
1 1 1  -14    8   10 o  217.107   2.2163  471.026   6.7725  482.669   14.463  460.772   12.736  219.620   3.2927  214.594   2.9676 5.025314 4.432673 
1 1 1  -14    8   11 o  138.543   1.6322  185.320   3.0500  232.166   7.8705  155.680   4.9797  152.332   2.5833  124.753   1.9958 27.57901 3.264486 
1 1 1  -14    8   12 o  245.999   3.4978  605.816   17.209  605.816   17.209  ?   ?   245.999   3.4978  ?   ?       ?      ? 
1 1 1  -14    8   13 o  110.584   1.5009  122.244   2.2941  123.181   5.2470  121.516   4.0765  110.954   2.3645  110.214   1.8494 0.7398071 3.001819 
1 1 1  -14    8   14 o  143.465   2.6327  205.987   7.5540  205.987   7.5540  ?   ?   143.465   2.6327  ?   ?       ?      ? 
1 1 1  -14    8   15 o  125.596   1.7833  154.833   2.8320  146.961   4.3868  169.172   7.9903  121.203   1.8097  129.989   3.0734 -8.786469 3.566653 
1 1 1  -14    8   16 o  246.646   2.8278  598.274   8.4435  574.503   12.654  645.949   25.378  239.573   2.6409  253.719   5.0012 -14.14571 5.655594 
1 1 1  -14    8   17 o  210.309   2.5019  447.922   6.6616  461.303   10.601  425.297   17.925  214.682   2.4691  205.936   4.3521 8.746185 5.003736 
1 1 1  -14    8   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    8   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    8   20 o  123.330   2.3365  152.251   5.7631  152.251   5.7631  ?   ?   123.330   2.3365  ?   ?       ?      ? 
1 1 1  -14    8   21 o  234.977   3.4619   0.0000   0.0000  ?   ?   553.436   16.269  ?   ?   234.977   3.4619      ?      ? 
1 1 1  -14    8   22 o   49.087   1.2550   24.264   0.8624   26.428   1.6527   21.903   1.8033   51.393   1.6079   46.781   1.9273 4.612232 2.509994 
1 1 1  -14    8   23 o   77.463   1.2517   59.443   1.3580   51.874   2.4515   68.843   3.0443   71.994   1.7025   82.933   1.8354 -10.93861 2.503487 
1 1 1  -14    8   24 o  116.771   2.8307   0.0000   0.0000  ?   ?   136.753   6.6109  ?   ?   116.771   2.8307      ?      ? 
1 1 1  -14    8   25 o   96.402   1.4209   93.153   1.9359   90.879   3.9107   95.382   3.8339   95.232   2.0532   97.572   1.9646 -2.339569 2.841734 
1 1 1  -14    8   26 o   46.687   1.3084   21.800   0.8613   20.939   1.6312   22.764   1.8248   45.715   1.7841   47.659   1.9144 -1.943542 2.616869 
1 1 1  -14    8   27 o   68.854   1.2660   46.848   1.2128   41.103   2.1350   54.402   2.8078   64.047   1.6668   73.661   1.9059 -9.613327 2.531914 
1 1 1  -14    8   28 o   48.020   1.2990   23.190   0.8768   24.238   1.6773   22.042   1.8371   49.170   1.7056   46.870   1.9597 2.299835 2.598033 
1 1 1  -14    8   29 o   72.558   1.3654   52.384   1.3868   42.298   2.5344   64.573   3.0628   64.910   1.9523   80.207   1.9093 -15.29719 2.730700 
1 1 1  -14    8   30 o   19.798   2.2151   3.9573   0.6171   3.8554   1.1581   4.0735   1.3210   19.537   2.9640   20.059   3.2927 -0.5216446 4.430277 
1 1 1  -14    8   31 o   46.172   1.5047   21.389   0.9672   20.850   1.7418   22.063   2.1750   45.546   1.9121   46.797   2.3238 -1.250523 3.009408 
1 1 1  -14    8   32 o   23.143   2.2462   5.4989   0.7233   6.1594   1.3793   4.7708   1.5206   24.661   2.7966   21.625   3.5159 3.036028 4.492476 
1 1 1  -14    8   33 o   64.148   1.3380   41.440   1.2132   43.561   2.4637   39.383   2.3900   65.770   1.8730   62.527   1.9112 3.242458 2.675959 
1 1 1  -14    8   34 o   32.448   1.6854   10.679   0.7725   9.9594   1.5268   11.416   1.5636   31.332   2.4365   33.565   2.3293 -2.233023 3.370742 
1 1 1  -14    8   35 o   26.246   2.1849   7.1070   0.8040   7.5971   1.5391   6.5710   1.6835   27.255   2.8234   25.237   3.3352 2.017746 4.369859 
1 1 1  -14    8   36 o   31.465   1.8893   10.133   0.8325   12.356   1.7572   8.1316   1.5821   34.783   2.5259   28.148   2.8103 6.634745 3.778624 
1 1 1  -14    8   37 o   20.674   3.0066   4.6741   0.8390   4.2240   1.5053   5.2408   1.8954   19.649   3.9694   21.698   4.5169 -2.049309 6.013162 
1 1 1  -14    8   38 o   10.772   3.0020   0.3987   0.7545   1.5667   1.2196  -1.4961   1.9784   12.290   4.1634   9.2541   4.3259 3.035701 6.003913 
1 1 1  -14    8   39 o   25.976   2.1874   7.0747   0.7971   7.0932   1.4899   7.0533   1.7142   26.102   2.8541   25.850   3.3156 0.2515163 4.374815 
1 1 1  -14    8   40 o   33.961   2.1733   12.147   1.0401   11.047   1.9538   13.400   2.2241   32.355   3.0193   35.567   3.1267 -3.212433 4.346539 
1 1 1  -14    8   41 o   29.213   2.4960   9.2849   1.0163   9.3051   2.2426   9.2682   1.8586   29.006   3.8657   29.420   3.1586 -0.4149055 4.992070 
1 1 1  -14    8   42 o   19.896   3.5453   4.8074   1.0010   3.3239   1.7756   6.7246   2.2948   16.405   4.9779   23.387   5.0496 -6.981718 7.090683 
1 1 1  -14    8   43 o   19.245   4.0449   4.9859   1.1847   4.1472   2.2487   5.9197   2.5037   17.578   5.6480   20.912   5.7918 -3.333250 8.089778 
1 1 1  -14    9    1 o  155.401   1.6053  238.726   3.4774  213.252   6.1716  271.604   7.9657  146.018   2.1133  164.784   2.4170 -18.76639 3.210609 
1 1 1  -14    9    2 o  123.860   1.4514  153.048   2.5361  143.100   4.8107  164.140   5.3637  119.614   2.0109  128.105   2.0935 -8.491158 2.902846 
1 1 1  -14    9    3 o   58.552   1.1567   33.442   0.9334   41.481   2.2579   27.777   1.5913   64.402   1.7530   52.701   1.5097 11.70035 2.313498 
1 1 1  -14    9    4 o  285.432   2.7566  815.312   11.104  816.688   21.421  813.831   23.055  285.689   3.7490  285.175   4.0423 0.5144653 5.513208 
1 1 1  -14    9    5 o  148.323   1.5890  219.805   3.3267  226.901   6.9581  213.304   6.3744  150.613   2.3099  146.033   2.1825 4.580383 3.177904 
1 1 1  -14    9    6 o  247.637   2.3608  611.215   8.2041  646.336   17.962  581.686   15.102  254.152   3.5337  241.122   3.1316 13.02940 4.721654 
1 1 1  -14    9    7 o  315.888   3.4731  999.926   13.674  996.473   38.351  1001.84   21.252  315.354   6.0806  316.422   3.3582 -1.067780 6.946297 
1 1 1  -14    9    8 o   96.162   1.6391   94.310   2.1521   79.208   4.7493  106.823   3.9352   88.981   2.6687  103.344   1.9039 -14.36342 3.278280 
1 1 1  -14    9    9 o  260.281   3.0781  644.122   9.1502  773.360   30.791  589.476   13.019  277.826   5.5414  242.737   2.6817 35.08946 6.156159 
1 1 1  -14    9   10 o  403.207   3.5201  1628.45   20.056  1633.90   41.125  1623.26   39.146  403.850   5.0916  402.565   4.8621 1.285583 7.040222 
1 1 1  -14    9   11 o   46.705   1.2160   23.006   0.7441   13.873   1.5391   31.556   1.4408   37.240   2.0664   56.171   1.2825 -18.93037 2.432043 
1 1 1  -14    9   12 o  332.704   3.1801  1106.53   14.845  1144.12   32.333  1074.63   27.448  337.872   4.7848  327.536   4.1901 10.33640 6.360118 
1 1 1  -14    9   13 o  368.114   3.4424  1354.33   17.689  1404.22   39.444  1313.77   32.072  374.158   5.2711  362.070   4.4289 12.08823 6.884761 
1 1 1  -14    9   14 o  113.845   1.5147  127.992   2.3489  140.396   5.7354  119.387   3.9782  118.448   2.4211  109.243   1.8208 9.205025 3.029351 
1 1 1  -14    9   15 o  125.450   1.8384  157.869   3.2126  161.160   5.8829  153.910   7.0779  126.905   2.3178  123.995   2.8541 2.909569 3.676715 
1 1 1  -14    9   16 o   55.253   1.2722   30.453   0.9914   28.060   1.8770   33.132   2.1012   52.960   1.7721   57.546   1.8257 -4.586815 2.544308 
1 1 1  -14    9   17 o   94.846   1.5590   87.384   1.9951   75.728   3.2747  105.557   5.1057   86.998   1.8821  102.693   2.4859 -15.69449 3.117985 
1 1 1  -14    9   18 o   84.333   2.8103   0.0000   0.0000  ?   ?    71.200   4.7401  ?   ?    84.333   2.8103      ?      ? 
1 1 1  -14    9   19 f   24.128   2.9672   6.3063   0.9376   8.9702   1.8186   3.4714   1.9354   29.929   3.0383   18.327   5.0975 11.60150 5.934309 
1 1 1  -14    9   20 o   67.952   1.2660   45.755   1.2060   54.307   2.6788   38.753   2.1934   73.671   1.8181   62.234   1.7622 11.43638 2.531961 
1 1 1  -14    9   21 o  119.152   2.2095  142.111   5.2654  142.111   5.2654  ?   ?   119.152   2.2095  ?   ?       ?      ? 
1 1 1  -14    9   22 o   46.420   1.8000   21.565   1.6712   21.565   1.6712  ?   ?    46.420   1.8000  ?   ?       ?      ? 
1 1 1  -14    9   23 o   31.852   1.7201   10.222   0.7528   14.002   1.6189   6.9366   1.4070   37.394   2.1647   26.310   2.6739 11.08397 3.440275 
1 1 1  -14    9   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    9   25 o  192.841   2.0233  373.574   5.5097  367.991   11.314  378.872   10.740  191.410   2.9555  194.272   2.7641 -2.862656 4.046610 
1 1 1  -14    9   26 o  169.996   1.8071  290.141   4.3437  295.305   8.8105  285.118   8.5678  171.484   2.5689  168.508   2.5423 2.976440 3.614171 
1 1 1  -14    9   27 o   34.536   1.6650   12.269   0.7705   17.741   1.6251   7.3359   1.4653   42.061   1.9318   27.011   2.7125 15.05037 3.330079 
1 1 1  -14    9   28 o   32.107   1.8482   10.365   0.8369   11.581   1.7326   9.2283   1.6189   33.932   2.5530   30.281   2.6732 3.651258 3.696460 
1 1 1  -14    9   29 o   74.360   1.2641   55.470   1.3289   56.353   2.7095   54.620   2.6081   74.938   1.8078   73.782   1.7674 1.155319 2.528271 
1 1 1  -14    9   30 o   40.791   1.4247   16.884   0.8100   14.441   1.6804   19.157   1.5636   37.894   2.2172   43.688   1.7896 -5.793613 2.849328 
1 1 1  -14    9   31 f   49.999   1.4260   25.242   1.0021   23.194   2.0675   27.169   1.9446   48.002   2.1535   51.995   1.8700 -3.992699 2.852060 
1 1 1  -14    9   32 o   54.770   1.3525   30.130   1.0457   27.605   2.0060   32.880   2.1842   52.377   1.9150   57.163   1.9105 -4.786213 2.705003 
1 1 1  -14    9   33 o   44.054   1.6101   19.541   0.9987   21.108   2.1504   18.183   1.8647   45.680   2.3538   42.429   2.1975 3.251343 3.220107 
1 1 1  -14    9   34 o   38.683   1.5425   15.046   0.8322   16.189   1.8801   14.137   1.4930   39.956   2.3527   37.410   1.9954 2.545029 3.084940 
1 1 1  -14    9   35 o   48.562   1.5703   23.873   1.0670   18.899   2.0060   29.525   2.2794   43.136   2.3252   53.989   2.1110 -10.85309 3.140550 
1 1 1  -14    9   36 o   43.769   1.8037   19.506   1.1004   18.828   1.9845   20.349   2.4699   43.005   2.3073   44.533   2.7731 -1.527645 3.607474 
1 1 1  -14    9   37 o   46.814   1.6832   22.440   1.1125   21.611   2.2641   23.240   2.1873   45.926   2.4649   47.702   2.2926 -1.775986 3.366299 
1 1 1  -14    9   38 o   37.685   1.9725   14.873   1.0247   10.703   1.9784   19.354   2.1258   31.994   3.0917   43.376   2.4504 -11.38190 3.945052 
1 1 1  -14    9   39 o   9.3759   2.9431  -0.5345   0.8089  -1.8954   1.9876   0.3994   1.3640   8.8712   4.1951   9.8805   4.1291 -1.009283 5.886238 
1 1 1  -14    9   40 o   31.579   1.9546   10.589   0.8478   11.870   1.5698   9.0839   1.8432   33.899   2.3154   29.260   3.1497 4.638756 3.909173 
1 1 1  -14    9   41 o   48.035   1.5042   23.798   1.0210   23.937   2.0029   23.654   2.0828   48.211   2.0773   47.858   2.1760 0.3529358 3.008335 
1 1 1  -14    9   42 o   33.468   2.3403   12.275   1.0883   10.648   2.2794   13.763   2.0828   31.014   3.6748   35.922   2.8991 -4.907343 4.680677 
1 1 1  -14   10    1 o  312.537   2.6572  977.399   11.742  974.892   23.194  979.970   23.783  312.133   3.7153  312.940   3.8000 -0.8072815 5.314473 
1 1 1  -14   10    2 o   91.017   1.4095   81.767   1.7883   71.713   3.1672   94.805   4.1073   84.677   1.8702   97.358   2.1094 -12.68130 2.819049 
1 1 1  -14   10    3 o  534.396   4.4759  2856.92   33.778  3012.76   70.490  2713.54   64.856  548.352   6.4274  520.441   6.2309 27.91193 8.951861 
1 1 1  -14   10    4 o  487.407   4.2124  2378.13   28.989  2330.70   55.818  2429.38   60.313  482.379   5.7857  492.436   6.1239 -10.05704 8.424769 
1 1 1  -14   10    5 o  128.205   1.4977  161.478   2.6722  131.537   4.7002  200.930   6.1931  114.677   2.0493  141.732   2.1848 -27.05533 2.995496 
1 1 1  -14   10    6 f  173.127   1.9733  296.947   4.7806  337.032   10.752  264.855   8.6077  183.542   2.9290  162.713   2.6451 20.82866 3.946600 
1 1 1  -14   10    7 o  157.261   2.1042  249.740   4.4807  233.616   10.546  261.651   7.7906  152.793   3.4511  161.729   2.4085 -8.936661 4.208484 
1 1 1  -14   10    8 o  474.289   4.6828  2284.81   28.926  2128.93   73.617  2385.71   47.647  460.499   7.9932  488.079   4.8810 -27.58060 9.365685 
1 1 1  -14   10    9 o   97.319   1.7302   95.134   2.0426   93.527   5.9443   95.975   3.1119   96.679   3.0743   97.959   1.5884 -1.280060 3.460360 
1 1 1  -14   10   10 o  100.804   1.3828  102.114   1.9189   98.061   4.3684  105.290   3.4222   99.008   2.2061  102.600   1.6677 -3.592331 2.765533 
1 1 1  -14   10   11 o  129.261   1.5772  164.863   2.8043  184.222   6.7000  150.927   4.8230  135.691   2.4689  122.831   1.9633 12.85995 3.154312 
1 1 1  -14   10   12 f  278.537   3.6666   0.0000   0.0000  ?   ?   776.920   20.426  ?   ?   278.537   3.6666      ?      ? 
1 1 1  -14   10   13 o   74.763   1.3033   56.264   1.3660   48.673   2.7679   63.661   2.6972   69.750   1.9841   79.775   1.6905 -10.02464 2.606647 
1 1 1  -14   10   14 o  108.083   1.4021  116.438   2.1152  121.522   4.7278  112.321   3.8277  110.206   2.1450  105.961   1.8062 4.245354 2.804157 
1 1 1  -14   10   15 o  246.618   2.6838  609.779   8.4775  610.943   13.517  607.819   22.739  247.048   2.7357  246.187   4.6182 0.8612366 5.367658 
1 1 1  -14   10   16 f  156.537   3.4059   0.0000   0.0000  ?   ?   245.453   10.663  ?   ?   156.537   3.4059      ?      ? 
1 1 1  -14   10   17 o  202.294   2.3478  411.495   6.6793  447.206   13.077  374.215   13.652  211.321   3.0942  193.266   3.5319 18.05495 4.695589 
1 1 1  -14   10   18 o  182.436   2.3071  339.809   5.5282  364.582   9.2959  303.461   13.640  190.860   2.4353  174.012   3.9192 16.84769 4.614142 
1 1 1  -14   10   19 o  224.499   2.7427  513.735   8.4941  596.542   16.122  421.524   17.953  244.018   3.3034  204.980   4.3792 39.03824 5.485397 
1 1 1  -14   10   20 o  109.040   1.8196  119.981   2.7672  145.518   5.6218   95.226   5.4497  120.569   2.3313   97.512   2.7944 23.05692 3.639204 
1 1 1  -14   10   21 f  253.014   3.4768  641.771   17.593  641.771   17.593  ?   ?   253.014   3.4768  ?   ?       ?      ? 
1 1 1  -14   10   22 o  135.100   2.3182   0.0000   0.0000  ?   ?   182.768   6.2638  ?   ?   135.100   2.3182      ?      ? 
1 1 1  -14   10   23 o  103.495   2.0926  107.256   4.3315  107.256   4.3315  ?   ?   103.495   2.0926  ?   ?       ?      ? 
1 1 1  -14   10   24 o  209.927   3.1009  442.512   13.019  442.512   13.019  ?   ?   209.927   3.1009  ?   ?       ?      ? 
1 1 1  -14   10   25 o   60.521   1.2403   36.752   1.0585   34.901   2.1688   38.517   2.0675   59.025   1.8372   62.017   1.6668 -2.991821 2.480673 
1 1 1  -14   10   26 o   36.080   1.4094   13.113   0.6950   12.647   1.6159   13.465   1.2196   35.501   2.2758   36.660   1.6634 -1.158745 2.818888 
1 1 1  -14   10   27 o   78.644   1.2298   62.042   1.3656   60.319   2.7924   63.692   2.6726   77.568   1.8000   79.720   1.6763 -2.152580 2.459647 
1 1 1  -14   10   28 o   60.612   1.2689   35.899   1.0625   46.891   2.5436   28.014   1.8248   68.368   1.8602   52.855   1.7262 15.51271 2.537762 
1 1 1  -14   10   29 o   27.789   1.7604   7.7673   0.6872   9.2191   1.4469   6.4543   1.3087   30.267   2.3902   25.312   2.5851 4.955553 3.520790 
1 1 1  -14   10   30 o   19.825   2.1986   3.9970   0.5970   4.9428   1.3148   3.2102   1.0936   22.115   2.9726   17.535   3.2403 4.580370 4.397254 
1 1 1  -14   10   31 o   82.071   1.3388   67.641   1.5522   63.053   3.0106   72.524   3.2041   79.199   1.9006   84.942   1.8860 -5.743484 2.677600 
1 1 1  -14   10   32 o   36.042   1.8966   13.183   0.9638   12.085   1.9354   14.273   1.9200   34.523   2.8030   37.561   2.5558 -3.037952 3.793262 
1 1 1  -14   10   33 o   38.557   1.5531   15.031   0.8370   11.793   1.5882   18.638   1.7695   34.141   2.3260   42.973   2.0588 -8.832672 3.106268 
1 1 1  -14   10   34 o   29.254   1.8365   8.6432   0.7509   7.9442   1.3517   9.5170   1.6896   27.968   2.4164   30.540   2.7662 -2.571129 3.673050 
1 1 1  -14   10   35 o   19.901   2.8773   4.1764   0.7570   3.9322   1.2564   4.5466   1.9046   19.531   3.2166   20.272   4.7716 -0.7410355 5.754574 
1 1 1  -14   10   36 o   32.231   1.7000   10.812   0.7516   13.114   1.4500   8.3343   1.5606   35.961   2.0160   28.502   2.7377 7.459894 3.399910 
1 1 1  -14   10   37 o   13.708   2.8078   1.8469   0.6773   3.5082   1.3455   0.1628   1.3640   17.869   3.8741   9.5466   4.0652 8.321960 5.615585 
1 1 1  -14   10   38 o   30.056   1.7004   9.2534   0.7181   8.7982   1.3302   9.7874   1.5606   29.300   2.2699   30.812   2.5324 -1.511965 3.400848 
1 1 1  -14   10   39 o   38.599   2.0794   15.535   1.1286   18.220   2.4177   13.185   2.1166   41.739   2.8961   35.459   2.9846 6.280689 4.158797 
1 1 1  -14   10   40 o   22.148   2.9218   5.4537   0.8735   5.9228   2.0306   5.0995   1.5329   22.547   4.6613   21.749   3.5241 0.7979412 5.843584 
1 1 1  -14   10   41 o   34.436   1.9364   12.386   0.9356   11.360   1.7111   13.624   2.0644   32.957   2.5960   35.914   2.8740 -2.957489 3.872884 
1 1 1  -14   10   42 o   24.880   2.3777   6.7564   0.8329   6.5096   1.7295   6.9857   1.6067   24.320   3.5558   25.441   3.1577 -1.120792 4.755490 
1 1 1  -14   11    1 o  319.604   2.9374  1020.96   13.258  975.236   25.464  1070.62   27.657  312.155   4.0787  327.054   4.2282 -14.89908 5.874851 
1 1 1  -14   11    2 o  567.414   4.8217  3226.75   38.686  3146.62   76.401  3308.94   78.367  560.279   6.8181  574.549   6.8198 -14.26947 9.643470 
1 1 1  -14   11    3 o  278.301   2.5197  774.798   9.9105  818.399   20.208  732.834   19.449  285.984   3.5330  270.618   3.5934 15.36557 5.039311 
1 1 1  -14   11    4 f   27.683   1.8859   8.2216   0.6000   2.8877   1.0752   14.958   1.3578   16.694   3.3383   38.672   1.7556 -21.97775 3.771771 
1 1 1  -14   11    5 o  517.553   4.3761  2684.05   32.027  2726.16   64.718  2642.79   63.403  521.569   6.2041  513.537   6.1732 8.032043 8.752110 
1 1 1  -14   11    6 o  367.079   4.0612  1322.12   17.580  1432.49   54.921  1270.16   25.857  377.902   7.2666  356.257   3.6290 21.64560 8.122364 
1 1 1  -14   11    7 o  141.885   2.0912  202.253   3.9904  196.844   9.6737  206.051   6.7922  140.250   3.4487  143.520   2.3663 -3.270142 4.182477 
1 1 1  -14   11    8 f  152.478   2.0308  232.947   3.8872  231.457   10.770  233.788   6.0826  152.074   3.5412  152.881   1.9893 -0.8074951 4.061688 
1 1 1  -14   11    9 o  241.660   2.8404  565.269   8.2655  645.949   25.473  526.516   12.236  253.921   5.0159  229.399   2.6669 24.52141 5.680847 
1 1 1  -14   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   11   11 o   64.714   1.3505   0.0000   0.0000  ?   ?    41.887   1.7480  ?   ?    64.714   1.3505      ?      ? 
1 1 1  -14   11   12 o  129.888   2.4041  168.816   6.2454  168.816   6.2454  ?   ?   129.888   2.4041  ?   ?       ?      ? 
1 1 1  -14   11   13 o  194.714   2.0515  373.961   5.5348  428.664   12.991  333.358   9.6430  206.922   3.1392  182.506   2.6418 24.41606 4.102921 
1 1 1  -14   11   14 o  130.459   1.6442  170.189   2.9996  171.762   6.5864  168.874   5.5081  131.005   2.5138  129.914   2.1199 1.090714 3.288326 
1 1 1  -14   11   15 o  303.224   3.2085  924.862   12.463  933.067   19.922  911.154   33.285  305.235   3.2634  301.213   5.5252 4.022003 6.416945 
1 1 1  -14   11   16 o   88.640   1.4664   79.245   1.8068   85.263   3.3608   72.247   3.9076   92.315   1.8203   84.965   2.2995 7.350510 2.932785 
1 1 1  -14   11   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   11   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   11   19 o  227.366   2.7298  524.342   8.6340  604.975   16.727  438.319   17.845  245.710   3.4038  209.023   4.2687 36.68697 5.459676 
1 1 1  -14   11   20 o  161.541   2.1396  263.637   4.8212  316.486   9.7167  211.590   9.5693  177.773   2.7329  145.309   3.2927 32.46318 4.279113 
1 1 1  -14   11   21 o  166.448   2.5156  277.435   8.3743  277.435   8.3743  ?   ?   166.448   2.5156  ?   ?       ?      ? 
1 1 1  -14   11   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   11   23 o   82.463   2.1905   68.109   3.6127   68.109   3.6127  ?   ?    82.463   2.1905  ?   ?       ?      ? 
1 1 1  -14   11   24 o  196.429   2.9918  387.434   11.753  387.434   11.753  ?   ?   196.429   2.9918  ?   ?       ?      ? 
1 1 1  -14   11   25 o  118.505   1.5167  140.482   2.5365  150.030   5.3391  131.841   4.8323  122.328   2.1823  114.683   2.1068 7.644707 3.033321 
1 1 1  -14   11   26 o  183.316   2.1821  338.230   5.6476  309.301   11.028  368.594   11.575  175.260   3.1463  191.373   3.0243 -16.11288 4.364123 
1 1 1  -14   11   27 o   29.390   1.7779   9.2833   0.6645   6.0580   1.5268   11.769   1.1766   24.516   3.1138   34.265   1.7169 -9.748377 3.555796 
1 1 1  -14   11   28 o  113.313   1.5257  128.397   2.4350  142.049   5.2347  116.524   4.5527  118.909   2.2011  107.716   2.1133 11.19276 3.051377 
1 1 1  -14   11   29 f   62.746   1.3507   39.839   1.1850   46.430   2.3593   33.187   2.3808   68.024   1.7342   57.468   2.0714 10.55548 2.701494 
1 1 1  -14   11   30 o   89.182   1.4245   79.041   1.7705   89.447   4.0550   70.975   3.1427   94.302   2.1500   84.062   1.8693 10.24012 2.848990 
1 1 1  -14   11   31 o   15.981   2.7651   2.6342   0.6572   1.2012   1.2042   4.3561   1.4469   11.596   4.1209   20.365   3.6879 -8.768798 5.530165 
1 1 1  -14   11   32 o   15.050   2.9714   2.3626   0.6743   1.5421   1.2749   3.2840   1.4316   12.592   4.2567   17.507   4.1470 -4.914780 5.942853 
1 1 1  -14   11   33 o   68.236   1.3468   46.824   1.2958   49.763   2.7525   44.209   2.4484   70.239   1.9594   66.234   1.8483 4.004204 2.693578 
1 1 1  -14   11   34 o   36.796   1.8259   13.933   0.9326   15.449   1.7572   12.217   1.9876   39.033   2.2509   34.560   2.8756 4.472523 3.651771 
1 1 1  -14   11   35 o   10.490   3.2334  -0.1774   0.9098   0.2396   1.7603  -0.6236   1.8831   10.907   4.6306   10.073   4.5141 0.8342705 6.466826 
1 1 1  -14   11   36 o   38.175   1.8305   14.924   0.9876   15.633   1.9876   14.223   1.9630   39.093   2.5421   37.257   2.6344 1.835526 3.660953 
1 1 1  -14   11   37 o   51.570   1.4604   27.113   1.0629   25.215   2.1289   29.006   2.1228   49.731   2.1404   53.409   1.9873 -3.678165 2.920732 
1 1 1  -14   11   38 o   40.367   1.7534   16.134   0.9629   12.626   1.5882   21.535   2.4453   35.106   2.2620   45.629   2.6796 -10.52266 3.506702 
1 1 1  -14   11   39 o   15.608   3.2296   2.8030   0.7630   3.1058   1.3486   2.4084   1.7572   16.548   4.0924   14.669   4.9975 1.879688 6.459272 
1 1 1  -14   11   40 o   13.700   3.5634   1.9789   0.8858   2.0306   1.4776   1.9016   2.2118   13.495   4.5827   13.906   5.4581 -0.4105406 7.126885 
1 1 1  -14   11   41 o   11.461   3.4896   0.4089   1.0286  -0.3410   1.9323   1.2626   2.1995   10.120   4.5526   12.802   5.2898 -2.681745 6.979121 
1 1 1  -14   11   42 o   29.564   2.5614   9.6854   1.0638   9.0962   2.2088   10.233   2.0521   28.489   3.8765   30.638   3.3489 -2.149124 5.122750 
1 1 1  -14   12    1 o  110.398   1.3203  120.724   2.0369  108.866   3.6526  135.675   4.6049  104.330   1.7505  116.467   1.9769 -12.13712 2.640554 
1 1 1  -14   12    2 o  255.811   2.3873  654.326   8.6309  683.258   17.759  626.970   16.792  261.308   3.3981  250.315   3.3541 10.99277 4.774645 
1 1 1  -14   12    3 o  310.508   2.7632  962.729   12.108  1035.51   25.504  896.946   23.052  321.650   3.9645  299.365   3.8502 22.28464 5.526426 
1 1 1  -14   12    4 o  196.193   1.9420  384.946   5.3733  388.294   11.259  381.889   10.279  197.005   2.8575  195.381   2.6305 1.624588 3.883909 
1 1 1  -14   12    5 o   38.854   1.1543   14.838   0.6241   11.695   1.1028   18.936   1.4377   34.195   1.6126   43.512   1.6521 -9.316296 2.308619 
1 1 1  -14   12    6 o  192.369   2.2628  375.476   5.4467  352.026   14.878  389.019   8.5924  187.531   3.9667  197.206   2.1785 -9.675064 4.525574 
1 1 1  -14   12    7 o  284.966   3.0604  817.123   11.089  797.718   29.909  828.558   17.624  282.175   5.2997  287.757   3.0623 -5.581879 6.120852 
1 1 1  -14   12    8 o  186.863   2.2404  353.005   5.3016  336.175   14.279  362.944   8.4326  183.249   3.8960  190.477   2.2136 -7.227493 4.480884 
1 1 1  -14   12    9 o  282.794   3.1858  807.979   11.567  773.554   30.487  829.025   18.638  277.785   5.4874  287.804   3.2379 -10.01920 6.371513 
1 1 1  -14   12   10 o   56.042   1.1847   26.886   0.8049   49.705   2.7218   17.305   1.1428   70.489   1.9306   41.595   1.3737 28.89420 2.369481 
1 1 1  -14   12   11 o  111.720   1.4037  122.783   2.1718  143.395   5.1241  107.621   3.7693  119.718   2.1401  103.722   1.8170 15.99580 2.807400 
1 1 1  -14   12   12 o  250.655   3.7135  629.268   18.616  629.268   18.616  ?   ?   250.655   3.7135  ?   ?       ?      ? 
1 1 1  -14   12   13 o  174.462   1.9195  304.245   4.7232  313.977   9.9533  295.456   8.9887  177.108   2.8099  171.816   2.6158 5.291931 3.839026 
1 1 1  -14   12   14 f   85.782   1.3509   73.786   1.6237   71.442   3.4836   75.832   3.0413   84.500   2.0613   87.064   1.7466 -2.564392 2.701787 
1 1 1  -14   12   15 o  190.479   2.2334  362.314   5.4366  359.359   8.6200  367.359   14.721  189.497   2.2745  191.461   3.8444 -1.964462 4.466815 
1 1 1  -14   12   16 o  343.528   3.7073  1188.27   17.546  1210.41   31.215  1159.85   40.071  347.380   4.4928  339.675   5.8984 7.705353 7.414676 
1 1 1  -14   12   17 o  157.736   2.3004  250.395   5.0949  273.478   9.9164  226.004   10.479  165.267   3.0001  150.206   3.4881 15.06152 4.600802 
1 1 1  -14   12   18 o  200.970   2.5736  396.678   6.7469  370.913   10.752  440.082   18.112  192.471   2.7931  209.469   4.3234 -16.99773 5.147207 
1 1 1  -14   12   19 o  156.471   2.2008  248.432   4.7697  279.699   8.9887  213.083   10.162  167.131   2.6891  145.810   3.4847 21.32030 4.401660 
1 1 1  -14   12   20 o  147.672   3.7299   0.0000   0.0000  ?   ?   218.674   11.016  ?   ?   147.672   3.7299      ?      ? 
1 1 1  -14   12   21 o  211.923   2.7130  457.415   7.9246  515.002   14.752  390.571   17.123  226.654   3.2542  197.192   4.3418 29.46262 5.425979 
1 1 1  -14   12   22 o  113.205   2.3500   0.0000   0.0000  ?   ?   128.354   5.3207  ?   ?   113.205   2.3500      ?      ? 
1 1 1  -14   12   23 o  133.095   3.1425   0.0000   0.0000  ?   ?   177.786   8.3650  ?   ?   133.095   3.1425      ?      ? 
1 1 1  -14   12   24 o   57.661   1.2145   33.338   0.9884   35.869   1.9814   30.818   1.9722   59.851   1.6553   55.472   1.7777 4.378971 2.429047 
1 1 1  -14   12   25 o   61.823   1.3196   38.239   1.1517   34.996   2.2149   41.752   2.3992   59.097   1.8740   64.550   1.8584 -5.453320 2.639229 
1 1 1  -14   12   26 o   23.891   1.7433   5.7890   0.5801   5.0289   1.2165   6.4819   1.1090   22.366   2.7196   25.416   2.1817 -3.050444 3.486531 
1 1 1  -14   12   27 o   83.395   1.8879   0.0000   0.0000  ?   ?    69.759   3.1488  ?   ?    83.395   1.8879      ?      ? 
1 1 1  -14   12   28 o   97.544   1.4942   94.569   2.0375  107.867   4.6080   84.028   3.6526  103.603   2.2239   91.485   1.9963 12.11836 2.988434 
1 1 1  -14   12   29 o   51.660   1.4128   26.808   1.0299   26.782   1.9845   26.837   2.1412   51.642   1.9214   51.678   2.0717 -0.3564835E-01 2.825521 
1 1 1  -14   12   30 o   42.164   1.6458   18.312   0.9501   22.333   1.8278   13.959   1.9784   47.140   1.9387   37.187   2.6600 9.953228 3.291542 
1 1 1  -14   12   31 o   51.678   1.2441   26.901   0.9045   30.600   1.8371   23.313   1.7818   55.200   1.6640   48.157   1.8499 7.042656 2.488217 
1 1 1  -14   12   32 o   56.494   1.5145   32.218   1.2087   33.482   2.3962   30.932   2.4392   57.627   2.0790   55.361   2.2030 2.265430 3.029094 
1 1 1  -14   12   33 o   12.817   3.1806   1.3108   0.7700   2.6204   1.6189   0.1229   1.4684   15.677   4.7525   9.9567   4.2283 5.719883 6.361166 
1 1 1  -14   12   34 o   23.553   2.5964   5.7549   0.8634   6.2638   1.7725   5.2715   1.6835   24.583   3.6052   22.523   3.7373 2.060574 5.192751 
1 1 1  -14   12   35 o   25.085   2.4194   6.5417   0.8506   6.3099   1.8155   6.7461   1.6005   24.593   3.6913   25.578   3.1286 -0.9858341 4.838782 
1 1 1  -14   12   36 o   17.237   3.3366   3.3134   0.8346   3.5727   1.7664   3.0812   1.5821   17.836   4.8321   16.638   4.6023 1.197493 6.673163 
1 1 1  -14   12   37 o   33.640   2.3219   11.884   1.0970   12.528   2.1043   11.182   2.2917   34.707   3.0316   32.574   3.5177 2.133171 4.643807 
1 1 1  -14   12   38 o   16.473   3.5898   3.0959   0.9131   3.2348   1.9784   2.9768   1.6957   16.772   5.2883   16.175   4.8559 0.5962658 7.179544 
1 1 1  -14   12   39 o   67.510   1.5823   46.873   1.5021   46.366   2.8232   47.450   3.2102   67.234   2.0995   67.786   2.3679 -0.5511856 3.164650 
1 1 1  -14   12   40 o   23.157   2.9321   6.1075   0.8537   6.2761   1.3916   5.8399   2.2088   24.382   2.8538   21.933   5.1229 2.448954 5.864178 
1 1 1  -14   12   41 o   14.920   3.4762   2.5349   0.8475   1.5944   1.4776   3.8001   1.9876   12.357   4.5474   17.483   5.2590 -5.126187 6.952371 
1 1 1  -14   12   42 o   21.663   3.8302   6.2753   1.1727   7.2806   1.7725   4.3100   3.4652   25.763   3.4401   17.564   6.8445 8.198727 7.660351 
1 1 1  -14   13    1 o  141.549   1.5072  199.674   3.0071  219.857   6.4174  181.878   5.6586  148.255   2.1643  134.844   2.0982 13.41063 3.014423 
1 1 1  -14   13    2 o  329.106   2.9134  1084.15   13.557  1050.97   26.846  1117.99   27.387  324.019   4.1427  334.194   4.0974 -10.17517 5.826746 
1 1 1  -14   13    3 o  409.957   3.5908  1683.31   20.813  1742.31   41.985  1625.30   41.272  417.087   5.0331  402.828   5.1228 14.25986 7.181615 
1 1 1  -14   13    4 o  386.341   3.3622  1494.22   18.362  1427.66   36.056  1563.30   37.417  377.574   4.7747  395.109   4.7350 -17.53470 6.724441 
1 1 1  -14   13    5 o  281.637   2.5674  793.752   10.224  782.404   20.168  805.419   20.736  279.597   3.6066  283.676   3.6549 -4.079315 5.134722 
1 1 1  -14   13    6 o  186.005   2.4792  339.686   5.3452  364.809   17.059  328.221   7.7844  190.869   4.4687  181.140   2.1487 9.728928 4.958478 
1 1 1  -14   13    7 o  209.014   2.8683  430.772   7.7324  464.495   21.009  411.132   12.236  215.332   4.8784  202.695   3.0183 12.63643 5.736590 
1 1 1  -14   13    8 o  113.555   1.6837  129.900   2.3571  126.038   6.6662  132.013   3.6465  112.226   2.9700  114.885   1.5870 -2.659088 3.367422 
1 1 1  -14   13    9 o  168.983   2.2318  279.467   4.6414  307.147   13.689  265.267   7.0226  175.131   3.9082  162.835   2.1564 12.29628 4.463589 
1 1 1  -14   13   10 o  121.159   1.5095  147.541   2.5599  137.979   5.4436  156.030   4.8323  117.431   2.3178  124.887   1.9346 -7.456123 3.019094 
1 1 1  -14   13   11 o   35.688   1.4418   0.0000   0.0000  ?   ?    12.740   1.0291  ?   ?    35.688   1.4418      ?      ? 
1 1 1  -14   13   12 o  184.381   1.9528  335.680   4.9734  377.490   11.750  304.997   8.6231  194.185   3.0256  174.578   2.4697 19.60680 3.905569 
1 1 1  -14   13   13 o  283.215   2.8535  801.554   11.372  842.652   24.472  765.874   21.246  289.950   4.2200  276.480   3.8422 13.47046 5.707069 
1 1 1  -14   13   14 o  113.288   1.4345  124.793   2.2167  153.305   5.5327  105.732   3.6987  123.773   2.2350  102.803   1.7989 20.97034 2.869035 
1 1 1  -14   13   15 o  197.691   2.3088  392.037   6.3623  496.005   13.489  299.222   12.042  222.559   3.0305  172.823   3.4840 49.73537 4.617558 
1 1 1  -14   13   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   13   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   13   18 o  232.047   2.8822  546.546   9.2524  605.580   17.237  478.138   19.974  245.824   3.5060  218.269   4.5756 27.55510 5.764331 
1 1 1  -14   13   19 o  123.686   1.9254  152.510   3.3206  195.425   7.2346  116.100   6.1379  139.706   2.5892  107.667   2.8504 32.03894 3.850814 
1 1 1  -14   13   20 o  136.644   3.4363   0.0000   0.0000  ?   ?   187.177   9.3911  ?   ?   136.644   3.4363      ?      ? 
1 1 1  -14   13   21 o   71.517   1.6559   51.376   1.6616   60.475   3.4099   42.728   3.2410   77.719   2.1938   65.316   2.4810 12.40245 3.311771 
1 1 1  -14   13   22 f  119.399   3.4708   0.0000   0.0000  ?   ?   143.081   8.2882  ?   ?   119.399   3.4708      ?      ? 
1 1 1  -14   13   23 o   38.741   2.0400   14.016   1.0479   22.379   2.8631   9.1883   1.6527   47.217   3.0318   30.266   2.7304 16.95163 4.080075 
1 1 1  -14   13   24 o  106.674   1.5049  114.493   2.2516  134.575   4.5988   95.229   4.4114  115.890   1.9841   97.458   2.2632 18.43214 3.009802 
1 1 1  -14   13   25 o   88.720   1.3534   78.707   1.6939   87.085   3.5635   71.117   3.2287   93.210   1.9116   84.231   1.9166 8.978561 2.706884 
1 1 1  -14   13   26 o  142.920   1.6872  204.036   3.3670  216.932   7.5510  193.659   6.0764  146.926   2.5697  138.915   2.1871 8.011444 3.374395 
1 1 1  -14   13   27 o   12.844   2.8685   1.6414   0.5901   1.3179   1.2534   1.9292   1.1151   12.058   4.2121   13.630   3.8950 -1.571727 5.736983 
1 1 1  -14   13   28 o   90.452   1.3469   82.129   1.7225   79.586   3.4191   84.710   3.4714   89.038   1.9200   91.866   1.8894 -2.827255 2.693738 
1 1 1  -14   13   29 f   35.382   1.6085   12.297   0.7878   9.7321   1.3609   15.824   1.8708   31.111   2.1872   39.653   2.3590 -8.541716 3.216957 
1 1 1  -14   13   30 o   28.021   2.3766   8.5827   0.8268   12.294   1.6189   4.7094   1.6896   34.933   2.3172   21.108   4.1502 13.82512 4.753233 
1 1 1  -14   13   31 o   47.820   1.4295   23.138   0.9481   21.931   2.0982   24.134   1.7295   46.639   2.2494   49.002   1.7648 -2.363045 2.859040 
1 1 1  -14   13   32 o   47.767   1.4894   23.208   0.9881   25.040   1.8371   21.077   2.1381   49.872   1.8418   45.662   2.3412 4.210342 2.978849 
1 1 1  -14   13   33 o   49.398   1.3932   24.544   0.9688   28.333   2.0613   21.184   1.8278   52.988   1.9451   45.808   1.9951 7.180382 2.786355 
1 1 1  -14   13   34 o   51.385   1.5533   26.746   1.1122   26.582   2.0214   26.948   2.4730   51.277   1.9710   51.493   2.4012 -0.2162170 3.106595 
1 1 1  -14   13   35 o   35.060   1.4450   12.461   0.7114   10.343   1.3640   14.770   1.4868   31.923   2.1363   38.196   1.9464 -6.272263 2.889998 
1 1 1  -14   13   36 o   14.852   3.1534   2.3957   0.7120   1.9968   1.3117   2.8692   1.5575   13.642   4.3067   16.061   4.6075 -2.419425 6.306876 
1 1 1  -14   13   37 o   28.399   1.9805   8.2123   0.7828   6.9181   1.3763   9.9195   1.8155   25.896   2.6573   30.903   2.9375 -5.007504 3.961065 
1 1 1  -14   13   38 o   54.042   1.4719   29.705   1.1113   28.622   2.0183   31.033   2.4730   53.040   1.9026   55.044   2.2463 -2.004162 2.943812 
1 1 1  -14   13   39 o   50.992   1.5700   26.839   1.1229   31.602   2.3040   22.312   2.1903   55.509   2.0753   46.474   2.3565 9.034584 3.140081 
1 1 1  -14   13   40 o   11.750   3.3692   1.0878   0.8528   1.2411   1.9999   0.9738   1.4868   12.426   5.0749   11.075   4.4329 1.351241 6.738354 
1 1 1  -14   13   41 f   18.774   3.1827   4.2071   0.8474   3.0689   1.6312   5.4374   1.7633   15.919   4.7594   21.630   4.2269 -5.710929 6.365404 
1 1 1  -14   13   42 o   30.484   2.8962   10.606   1.2411   9.0747   2.3992   12.248   2.5713   28.030   4.2798   32.938   3.9032 -4.908234 5.792340 
1 1 1  -14   14    1 o  252.650   2.3093  638.956   8.2385  644.785   16.017  632.782   16.964  253.842   3.1550  251.457   3.3731 2.385513 4.618600 
1 1 1  -14   14    2 o  309.674   2.7288  959.100   11.935  988.111   24.782  932.146   23.025  314.180   3.9439  305.167   3.7725 9.013733 5.457628 
1 1 1  -14   14    3 o  252.598   2.3648  638.453   8.4450  664.359   17.117  613.226   16.669  257.656   3.3217  247.540   3.3669 10.11647 4.729643 
1 1 1  -14   14    4 o   73.313   1.1754   53.638   1.2161   58.724   2.5528   49.011   2.3224   76.624   1.6658   70.001   1.6589 6.623489 2.350897 
1 1 1  -14   14    5 o  167.815   2.0572  287.003   4.2425  264.647   11.852  299.468   6.6079  162.601   3.6444  173.029   1.9095 -10.42703 4.114354 
1 1 1  -14   14    6 o  185.295   2.3431  340.707   5.2128  352.641   15.655  334.749   7.8152  187.661   4.1711  182.929   2.1361 4.731735 4.686226 
1 1 1  -14   14    7 o  128.118   2.1299  173.582   3.2608  136.206   8.9672  194.940   5.1241  116.634   3.8441  139.601   1.8353 -22.96651 4.259760 
1 1 1  -14   14    8 o  299.818   3.2734  894.850   12.341  922.017   34.492  879.716   19.215  303.183   5.6884  296.453   3.2409 6.730682 6.546822 
1 1 1  -14   14    9 o   94.971   1.6625   84.448   1.9749  111.962   5.9781   70.874   2.9491  105.768   2.8261   84.173   1.7518 21.59468 3.324969 
1 1 1  -14   14   10 o  326.850   2.9495  1055.42   13.257  1181.21   31.712  965.068   22.779  343.279   4.6190  310.422   3.6690 32.85620 5.898902 
1 1 1  -14   14   11 o  185.738   1.8804  344.592   4.8944  353.922   10.706  336.734   9.0163  188.038   2.8467  183.438   2.4576 4.600510 3.760805 
1 1 1  -14   14   12 o  224.398   3.3410  504.253   14.994  504.253   14.994  ?   ?   224.398   3.3410  ?   ?       ?      ? 
1 1 1  -14   14   13 o  296.681   2.6830  880.225   11.216  916.146   23.857  848.351   21.169  302.359   3.9452  291.003   3.6373 11.35626 5.366019 
1 1 1  -14   14   14 o   86.269   2.1063   74.471   3.6342   74.471   3.6342  ?   ?    86.269   2.1063  ?   ?       ?      ? 
1 1 1  -14   14   15 o  240.698   2.5948  585.727   8.2622  606.007   13.821  555.583   20.542  246.026   2.8088  235.371   4.3638 10.65515 5.189674 
1 1 1  -14   14   16 o  240.940   2.9401  584.191   9.6721  597.070   16.911  566.983   22.595  244.144   3.4634  237.736   4.7520 6.407730 5.880200 
1 1 1  -14   14   17 o   27.196   3.4180   5.8499   1.2002   17.787   4.1073   0.9216   1.6957   42.096   4.8785   12.295   4.7887 29.80039 6.836000 
1 1 1  -14   14   18 o  205.913   2.7892  428.564   8.0291  498.794   15.959  357.455   16.159  223.077   3.5770  188.750   4.2805 34.32729 5.578302 
1 1 1  -14   14   19 o   94.607   1.8598   91.488   2.3807  102.162   4.2516   77.906   5.4098  101.032   2.1041   88.183   3.0674 12.84843 3.719673 
1 1 1  -14   14   20 o  166.749   2.5185  287.361   5.6357  335.917   10.171  227.030   12.638  183.121   2.7772  150.377   4.2022 32.74489 5.036995 
1 1 1  -14   14   21 o  169.214   2.3751  287.327   5.6027  364.612   11.941  219.009   10.555  190.694   3.1309  147.733   3.5724 42.96092 4.750245 
1 1 1  -14   14   22 o  137.089   2.1767  199.043   3.8560  244.334   6.8075  139.874   8.8934  156.189   2.1793  117.990   3.7687 38.19864 4.353445 
1 1 1  -14   14   23 o   70.793   1.2215   50.192   1.2226   51.152   2.4361   49.226   2.4545   71.473   1.7042   70.112   1.7504 1.361137 2.443014 
1 1 1  -14   14   24 o   75.964   1.3865   57.920   1.4849   60.297   2.8877   55.403   3.0566   77.579   1.8611   74.349   2.0556 3.229965 2.772955 
1 1 1  -14   14   25 o   69.048   1.4289   47.755   1.3903   46.682   2.6327   48.955   2.9460   68.236   1.9291   69.860   2.1085 -1.624207 2.857851 
1 1 1  -14   14   26 o   35.654   2.0636   0.0000   0.0000  ?   ?    12.755   1.4715  ?   ?    35.654   2.0636      ?      ? 
1 1 1  -14   14   27 o   73.489   1.2310   53.610   1.2667   61.787   2.8416   47.032   2.2856   78.485   1.8103   68.492   1.6685 9.993820 2.461905 
1 1 1  -14   14   28 o   13.793   2.7250   1.8901   0.5830   3.0812   1.2780   0.8909   1.0721   17.084   3.8348   10.503   3.8727 6.580746 5.450030 
1 1 1  -14   14   29 o   14.583   3.0761   2.1583   0.6799   1.6220   1.2257   2.8262   1.5268   12.808   4.1739   16.358   4.5197 -3.549479 6.152115 
1 1 1  -14   14   30 o   16.009   3.0750   2.7278   0.7204   2.2241   1.5759   3.1519   1.3271   14.788   4.7259   17.231   3.9356 -2.443367 6.150035 
1 1 1  -14   14   31 o   38.507   1.6150   14.979   0.8758   13.077   1.7111   16.973   1.7940   35.986   2.3774   41.028   2.1864 -5.041473 3.229928 
1 1 1  -14   14   32 o   21.963   2.5483   5.1001   0.7293   5.4221   1.2595   4.6571   1.7326   23.105   2.7257   20.822   4.3066 2.283030 5.096694 
1 1 1  -14   14   33 o   26.285   2.1306   7.0382   0.7880   6.5157   1.4653   7.6462   1.7050   25.256   2.9010   27.314   3.1211 -2.058094 4.261120 
1 1 1  -14   14   34 o   21.974   3.1050   5.2506   0.9307   5.3361   1.8831   5.1671   1.8401   22.150   4.4072   21.798   4.3749 0.3519707 6.209948 
1 1 1  -14   14   35 f   29.440   2.2187   9.0545   0.9076   7.5694   1.8770   10.445   1.7572   26.967   3.4801   31.913   2.7531 -4.945827 4.437437 
1 1 1  -14   14   36 o   43.749   1.6466   19.600   1.0145   21.765   2.0398   17.458   2.0183   46.205   2.2073   41.293   2.4439 4.912334 3.293139 
1 1 1  -14   14   37 o   42.463   1.8078   18.568   1.0763   18.383   1.9968   18.785   2.3347   42.327   2.3588   42.599   2.7403 -0.2719879 3.615698 
1 1 1  -14   14   38 o   13.001   3.2103   1.7275   0.7417   2.2057   1.4316   1.2134   1.5391   14.112   4.5036   11.890   4.5762 2.222136 6.420590 
1 1 1  -14   14   39 o   35.942   1.9877   13.532   1.0075   12.061   1.9569   15.093   2.0767   33.884   2.8876   38.000   2.7325 -4.116257 3.975490 
1 1 1  -14   14   40 o   11.244   3.2239   0.8351   0.8189   1.6097   1.6835   0.1014   1.5944   12.650   4.8092   9.8382   4.2950 2.811369 6.447888 
1 1 1  -14   14   41 o   19.379   3.2061   4.4952   0.8640   4.6387   1.7357   4.3530   1.7203   19.722   4.4983   19.036   4.5696 0.6858273 6.412214 
1 1 1  -14   14   42 o   20.030   4.5446   5.2632   1.4368   2.3654   2.2948   10.116   3.8431   14.253   5.5667   25.806   7.1850 -11.55250 9.089127 
1 1 1  -14   15    1 o  290.370   2.5989  842.238   10.632  809.819   20.036  878.892   22.653  284.441   3.5219  296.299   3.8226 -11.85809 5.197741 
1 1 1  -14   15    2 o  362.008   3.2788  1309.13   16.723  1244.07   31.454  1382.99   35.709  352.451   4.4622  371.564   4.8052 -19.11334 6.557541 
1 1 1  -14   15    3 o  269.876   2.4727  726.617   9.3815  692.112   17.424  766.866   20.324  262.970   3.3130  276.781   3.6716 -13.81107 4.945323 
1 1 1  -14   15    4 o  117.466   1.3286  137.025   2.1844  126.330   3.9537  150.230   4.8814  112.383   1.7590  122.549   1.9916 -10.16632 2.657189 
1 1 1  -14   15    5 o  131.921   2.0638  174.684   3.4882  172.087   9.3174  176.237   5.5757  131.113   3.5532  132.730   2.1004 -1.617081 4.127557 
1 1 1  -14   15    6 o  135.838   1.7254  182.991   2.9172  190.267   8.3128  179.057   4.4943  137.881   3.0145  133.795   1.6796 4.085648 3.450806 
1 1 1  -14   15    7 o   35.718   1.6905   10.702   0.5939   17.661   2.6204   8.6630   0.7680   42.005   3.1192   29.431   1.3048 12.57427 3.381080 
1 1 1  -14   15    8 o  289.065   3.3123  810.083   11.287  919.166   35.770  759.794   16.490  302.618   5.9102  275.513   2.9927 27.10489 6.624657 
1 1 1  -14   15    9 o  234.461   2.8641  526.759   7.6749  617.278   25.617  488.039   10.958  248.082   5.1631  220.840   2.4809 27.24142 5.728232 
1 1 1  -14   15   10 o   80.925   1.1150   65.469   1.2688   66.125   2.7126   64.893   2.3839   81.304   1.6682   80.546   1.4798 0.7580872 2.229948 
1 1 1  -14   15   11 o   94.999   1.2870   89.789   1.6989   94.833   3.8738   85.850   3.0259   97.358   1.9895   92.640   1.6332 4.718094 2.573937 
1 1 1  -14   15   12 o  298.911   2.7417  894.059   11.571  933.205   24.180  858.135   22.189  305.164   3.9618  292.658   3.7909 12.50568 5.483321 
1 1 1  -14   15   13 o  212.530   2.1116  450.670   6.2938  473.413   13.802  431.606   11.569  217.424   3.1741  207.636   2.7859 9.787827 4.223294 
1 1 1  -14   15   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   15   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   15   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   15   17 o   61.092   1.3604   37.416   1.1278   37.770   1.9415   36.925   2.6911   61.444   1.5799   60.741   2.2152 0.7036552 2.720888 
1 1 1  -14   15   18 o  169.915   2.1025  295.970   4.8646  344.088   8.9764  239.041   10.620  185.393   2.4209  154.437   3.4383 30.95634 4.205040 
1 1 1  -14   15   19 o   58.410   1.3563   34.988   1.0360   38.170   1.7449   30.339   2.5498   61.769   1.4124   55.051   2.3158 6.718296 2.712575 
1 1 1  -14   15   20 o   50.298   1.5352   24.931   1.0621   35.282   2.4515   17.019   1.8739   59.368   2.0646   41.228   2.2726 18.13972 3.070443 
1 1 1  -14   15   21 o  140.240   2.0324  200.440   3.9207  257.817   7.9473  144.571   7.7384  160.423   2.4770  120.056   3.2228 40.36736 4.064708 
1 1 1  -14   15   22 o   40.464   1.8904   0.0000   0.0000  ?   ?    16.395   1.5299  ?   ?    40.464   1.8904      ?      ? 
1 1 1  -14   15   23 o   20.156   2.1327   4.2975   0.5614   5.8276   1.1151   2.7464   1.1305   24.109   2.3127   16.203   3.5839 7.905350 4.265318 
1 1 1  -14   15   24 o   64.952   1.2054   42.241   1.1060   45.392   2.2671   39.239   2.1596   67.317   1.6839   62.586   1.7253 4.731380 2.410865 
1 1 1  -14   15   25 o   84.802   1.3695   71.935   1.6388   65.854   3.1242   78.643   3.4468   81.043   1.9275   88.561   1.9460 -7.517952 2.739018 
1 1 1  -14   15   26 o  129.102   1.6205  167.421   2.9583  170.189   5.9228  164.659   5.9105  130.172   2.2750  128.032   2.3082 2.140366 3.240909 
1 1 1  -14   15   27 o   43.334   1.3499   18.765   0.8236   17.317   1.5360   20.438   1.7756   41.544   1.8486   45.123   1.9675 -3.578922 2.699741 
1 1 1  -14   15   28 o   96.302   1.4266   93.102   1.9416   97.653   3.9936   88.796   3.7786   98.589   2.0254   94.016   2.0095 4.573593 2.853135 
1 1 1  -14   15   29 o   9.8399   2.9155   0.1879   0.6820   0.2703   1.4100   0.1106   1.3210   10.132   4.2139   9.5477   4.0302 0.5844755 5.830928 
1 1 1  -14   15   30 o   44.725   1.4229   19.985   0.8867   18.773   1.5852   21.522   2.0122   43.220   1.8338   46.229   2.1763 -3.009777 2.845894 
1 1 1  -14   15   31 o   74.177   1.3192   55.355   1.3825   59.142   2.8262   51.729   2.7064   76.665   1.8432   71.689   1.8876 4.976120 2.638315 
1 1 1  -14   15   32 o   37.130   1.7431   14.210   0.8929   11.277   1.8493   16.948   1.7265   33.295   2.7772   40.965   2.1073 -7.669834 3.486198 
1 1 1  -14   15   33 o   11.146   3.2469   0.5279   0.7948   0.2150   1.3486   0.9769   1.9354   9.7100   4.0842   12.582   5.0486 -2.871909 6.493762 
1 1 1  -14   15   34 o   28.294   1.8368   8.0525   0.7255   6.6324   1.2933   9.8673   1.6527   25.507   2.5352   31.082   2.6587 -5.574955 3.673669 
1 1 1  -14   15   35 o   28.778   2.0921   8.6432   0.8325   9.7628   1.5698   7.3789   1.7725   30.900   2.5401   26.656   3.3249 4.244390 4.184134 
1 1 1  -14   15   36 o   47.459   1.6861   22.932   1.1249   20.963   2.0767   25.258   2.4545   45.291   2.2926   49.627   2.4730 -4.336140 3.372166 
1 1 1  -14   15   37 o   33.743   1.9392   11.883   0.9146   10.009   1.8463   13.723   1.8125   30.980   2.9798   36.506   2.4825 -5.525555 3.878366 
1 1 1  -14   15   38 f   31.072   2.1118   10.108   0.9255   9.8396   1.7633   10.405   1.9476   30.692   2.8726   31.453   3.0962 -0.7609577 4.223541 
1 1 1  -14   15   39 o   17.031   3.0543   3.1577   0.7914   1.2012   1.3701   5.8337   1.8739   11.439   4.3416   22.623   4.2970 -11.18405 6.108499 
1 1 1  -14   15   40 o   32.122   2.2621   11.054   1.0234   9.7536   2.0091   12.405   2.0859   30.101   3.3372   34.144   3.0546 -4.042597 4.524128 
1 1 1  -14   15   41 o   12.296   3.6520   1.0827   1.0699   0.8817   2.0091   1.3117   2.2886   11.773   4.9700   12.819   5.3523 -1.046222 7.303955 
1 1 1  -14   16    1 o  134.853   1.4619  181.580   2.7592  177.899   5.0627  185.988   6.0641  133.358   1.8981  136.348   2.2238 -2.989960 2.923715 
1 1 1  -14   16    2 o  240.253   2.3546  576.751   7.9776  554.665   15.136  601.365   16.868  235.406   3.2148  245.100   3.4411 -9.693680 4.709166 
1 1 1  -14   16    3 o  282.510   2.5985  799.197   10.336  801.156   19.627  797.018   21.836  282.895   3.4690  282.126   3.8699 0.7685852 5.197063 
1 1 1  -14   16    4 o  130.083   1.5500  169.509   2.8434  186.873   5.7600  152.580   5.6156  136.673   2.1072  123.494   2.2736 13.17959 3.099969 
1 1 1  -14   16    5 f  101.157   1.7252  101.974   2.1042  103.671   6.2454  101.112   3.1734  101.772   3.0683  100.542   1.5781 1.229927 3.450370 
1 1 1  -14   16    6 o  286.959   3.2059  821.617   11.472  837.758   32.382  812.761   17.765  288.972   5.6030  284.947   3.1173 4.025330 6.411766 
1 1 1  -14   16    7 o  206.823   2.7900  429.887   6.7716  424.433   20.687  432.540   10.067  205.736   5.0275  207.910   2.4210 -2.174271 5.580073 
1 1 1  -14   16    8 o  290.579   3.3414  839.023   11.849  870.727   34.760  822.626   17.977  294.503   5.9014  286.655   3.1357 7.847137 6.682764 
1 1 1  -14   16    9 o   67.844   1.4228   44.640   1.2743   52.820   3.4038   39.745   2.0367   72.654   2.3425   63.034   1.6156 9.619514 2.845556 
1 1 1  -14   16   10 o  123.635   1.4262  152.879   2.4921  155.535   5.1149  150.356   4.8599  124.681   2.0512  122.590   1.9822 2.091423 2.852436 
1 1 1  -14   16   11 o   88.491   1.2135   78.306   1.5177   82.714   3.0996   74.078   2.9737   90.929   1.7044   86.052   1.7279 4.877831 2.427044 
1 1 1  -14   16   12 o   83.082   1.2626   69.084   1.4762   68.604   3.1242   69.513   2.7986   82.807   1.8865   83.358   1.6787 -0.5513306 2.525195 
1 1 1  -14   16   13 o  258.742   2.5905  670.825   9.4786  661.192   18.899  680.518   19.016  256.877   3.6786  260.608   3.6483 -3.731415 5.180965 
1 1 1  -14   16   14 o  104.840   2.6577   0.0000   0.0000  ?   ?   110.030   5.5726  ?   ?   104.840   2.6577      ?      ? 
1 1 1  -14   16   15 o  112.115   1.7953  127.581   2.7707  141.435   5.0995  111.099   6.0672  118.888   2.1447  105.342   2.8798 13.54596 3.590638 
1 1 1  -14   16   16 o  224.452   2.5879  505.951   7.5383  509.432   12.208  500.330   19.707  225.573   2.7060  223.331   4.4120 2.242249 5.175769 
1 1 1  -14   16   17 o  244.327   2.9521  601.057   10.115  709.119   20.708  497.885   19.771  265.923   3.8937  222.732   4.4384 43.19197 5.904227 
1 1 1  -14   16   18 o   27.629   1.8238   7.6166   0.7035   7.3605   1.2749   7.9319   1.5698   27.116   2.3508   28.142   2.7890 -1.026628 3.647607 
1 1 1  -14   16   19 o  105.149   1.7663  110.851   2.6008  112.417   4.8353  109.028   5.6279  105.965   2.2816  104.332   2.6971 1.633194 3.532690 
1 1 1  -14   16   20 o   41.444   1.3976   17.839   0.7727   21.529   1.4070   13.345   1.7142   46.385   1.5166   36.504   2.3480 9.881008 2.795186 
1 1 1  -14   16   21 o   24.765   2.9033   6.7156   0.9165   9.0040   1.6896   4.0028   2.0029   29.969   2.8189   19.562   5.0765 10.40680 5.806680 
1 1 1  -14   16   22 f   52.306   1.3748   28.112   0.9713   32.373   1.7572   22.846   2.1719   56.867   1.5450   47.744   2.2745 9.123257 2.749617 
1 1 1  -14   16   23 o  108.908   1.6528  120.838   2.3623  127.918   3.9475  110.288   5.8829  113.011   1.7465  104.804   2.8066 8.207512 3.305659 
1 1 1  -14   16   24 o   17.345   2.9225   3.1252   0.6931   2.8600   1.2104   3.4806   1.6220   16.511   3.7499   18.178   4.4835 -1.667234 5.844949 
1 1 1  -14   16   25 o   64.048   1.2199   41.159   1.1028   44.304   2.2149   38.041   2.1965   66.493   1.6655   61.604   1.7827 4.888710 2.439703 
1 1 1  -14   16   26 o   46.313   1.1833   21.476   0.7740   19.937   1.4961   23.126   1.6036   44.595   1.6774   48.030   1.6694 -3.434608 2.366503 
1 1 1  -14   16   27 o   16.648   3.1245   2.9301   0.7472   2.7064   1.6220   3.1212   1.3855   16.116   4.7277   17.179   4.0864 -1.063091 6.248947 
1 1 1  -14   16   28 o   63.935   1.2048   41.197   1.0822   44.989   2.1135   37.217   2.2180   66.979   1.5778   60.890   1.8213 6.088337 2.409655 
1 1 1  -14   16   29 o   54.149   1.4162   29.468   1.0833   29.964   2.2395   29.003   2.0982   54.583   2.0514   53.715   1.9531 0.8685799 2.832469 
1 1 1  -14   16   30 o   23.423   2.3711   5.7259   0.7314   8.3220   1.5852   3.5021   1.3578   28.676   2.7639   18.170   3.8536 10.50684 4.742253 
1 1 1  -14   16   31 o   22.055   2.4949   5.1369   0.7395   3.7233   1.4623   6.5833   1.4961   18.663   4.0321   25.448   2.9395 -6.785116 4.989833 
1 1 1  -14   16   32 o   24.795   2.1187   6.3939   0.7222   5.0473   1.5084   7.6308   1.3855   22.169   3.4019   27.421   2.5263 -5.251650 4.237387 
1 1 1  -14   16   33 o   42.826   1.8370   18.565   1.1060   16.260   2.0429   21.286   2.4115   39.959   2.5562   45.692   2.6389 -5.733219 3.673942 
1 1 1  -14   16   34 o   47.558   1.5288   22.930   1.0270   22.171   1.9814   23.747   2.1320   46.755   2.1189   48.361   2.2042 -1.605438 3.057550 
1 1 1  -14   16   35 o   35.691   1.7556   12.978   0.8815   11.065   1.6620   15.139   1.8770   32.886   2.5268   38.496   2.4379 -5.609932 3.511153 
1 1 1  -14   16   36 o   54.422   1.6157   30.455   1.2329   33.967   2.4177   26.800   2.5160   57.738   2.0936   51.106   2.4615 6.632622 3.231473 
1 1 1  -14   16   37 o   18.079   3.2861   3.7566   0.9286   1.6712   1.9323   5.6863   1.7879   13.476   5.1439   22.682   4.0908 -9.205889 6.572253 
1 1 1  -14   16   38 o   30.943   2.1844   10.122   0.9481   9.6399   2.0029   10.555   1.8002   30.114   3.3256   31.771   2.8331 -1.656713 4.368731 
1 1 1  -14   16   39 o   10.777   3.3488   0.0718   0.9827   0.2642   2.0552  -0.1044   1.8831   11.209   4.8850   10.344   4.5820 0.8647442 6.697598 
1 1 1  -14   16   40 o   23.123   3.1389   6.0041   0.9453   5.3668   1.5421   7.0134   2.4422   22.261   3.4638   23.985   5.2358 -1.724329 6.277882 
1 1 1  -14   16   41 o   16.087   3.8174   3.0991   0.9615   2.2518   1.5391   4.5097   2.5620   13.851   4.6770   18.323   6.0344 -4.471232 7.634717 
1 1 1  -14   17    1 o  184.985   2.0429  341.612   5.3177  327.828   9.9410  357.467   11.434  180.990   2.7463  188.979   3.0252 -7.989029 4.085804 
1 1 1  -14   17    2 o  210.695   2.2123  442.027   6.4824  422.913   11.575  466.357   14.733  205.565   2.8155  215.824   3.4133 -10.25926 4.424624 
1 1 1  -14   17    3 o  196.836   2.1613  387.948   5.9886  390.156   11.369  385.490   12.654  197.439   2.8792  196.233   3.2241 1.205658 4.322605 
1 1 1  -14   17    4 o  367.321   3.9847  1294.31   17.669  1545.27   54.921  1175.28   26.051  392.082   7.0038  342.561   3.8023 49.52054 7.969367 
1 1 1  -14   17    5 o  108.039   1.7641  117.843   2.6147  109.216   5.9320  124.643   4.6756  104.461   2.8394  111.617   2.0945 -7.156616 3.528287 
1 1 1  -14   17    6 f  100.577   1.8212  100.869   2.0749  102.193   6.7062  100.276   3.0044  101.028   3.3190  100.125   1.5003 0.9030457 3.642310 
1 1 1  -14   17    7 o  131.197   1.7517  171.695   2.9258  174.354   7.9780  170.155   4.6203  131.974   3.0226  130.420   1.7713 1.554108 3.503339 
1 1 1  -14   17    8 o  112.416   1.6183  123.762   2.1981  134.950   6.6478  118.235   3.2840  116.111   2.8627  108.721   1.5103 7.389954 3.236651 
1 1 1  -14   17    9 f  165.254   2.2534  275.442   4.4546  267.368   13.173  279.567   6.7307  163.347   4.0321  167.160   2.0133 -3.812881 4.506803 
1 1 1  -14   17   10 o  190.937   1.9472  365.225   5.2520  380.553   10.420  349.649   10.589  194.985   2.6721  186.889   2.8330 8.095886 3.894331 
1 1 1  -14   17   11 o   59.841   1.2817   36.622   1.0476   29.568   2.2671   42.682   1.9476   54.360   2.0853   65.322   1.4908 -10.96168 2.563400 
1 1 1  -14   17   12 o  159.622   1.7850  254.430   4.0192  270.409   8.5033  240.107   7.6216  164.360   2.5868  154.884   2.4604 9.475311 3.570042 
1 1 1  -14   17   13 o  120.273   1.4083  142.748   2.3657  172.566   5.3821  119.363   4.2209  131.323   2.0492  109.223   1.9323 22.10062 2.816528 
1 1 1  -14   17   14 o  165.280   2.6179   0.0000   0.0000  ?   ?   273.439   8.6538  ?   ?   165.280   2.6179      ?      ? 
1 1 1  -14   17   15 o  134.608   3.0341   0.0000   0.0000  ?   ?   181.447   8.1684  ?   ?   134.608   3.0341      ?      ? 
1 1 1  -14   17   16 o  160.466   2.0383  257.339   4.1219  255.934   6.4543  259.820   11.406  159.922   2.0179  161.011   3.5421 -1.089005 4.076586 
1 1 1  -14   17   17 o   67.832   1.2592   46.029   1.1754   45.957   2.0705   46.123   2.7187   67.777   1.5275   67.888   2.0024 -0.1113815 2.518447 
1 1 1  -14   17   18 o   17.324   2.3982   3.3156   0.5876   5.4405   1.1366   1.0414   1.2165   23.311   2.4380   11.338   4.1305 11.97291 4.796400 
1 1 1  -14   17   19 o  138.076   1.8280  193.725   3.4220  209.003   6.0365  173.728   7.9012  144.492   2.0889  131.661   3.0006 12.83168 3.656071 
1 1 1  -14   17   20 o  100.896   1.4633  102.794   2.0411  134.179   4.2731   74.094   3.9076  115.779   1.8454   86.013   2.2715 29.76511 2.926634 
1 1 1  -14   17   21 o   51.761   2.2850   0.0000   0.0000  ?   ?    26.843   2.3654  ?   ?    51.761   2.2850      ?      ? 
1 1 1  -14   17   22 o   93.853   1.5851   90.441   2.0332  110.770   3.9045   68.352   4.2424  105.160   1.8565   82.545   2.5698 22.61585 3.170200 
1 1 1  -14   17   23 o   38.433   1.6043   14.192   0.8285   8.6722   1.3732   22.588   2.0890   29.404   2.3350   47.463   2.2006 -18.05910 3.208609 
1 1 1  -14   17   24 o  117.414   1.7099  140.550   2.6245  148.202   4.3592  128.972   6.5956  121.601   1.7924  113.227   2.9125 8.373268 3.419883 
1 1 1  -14   17   25 o   54.371   1.4300   29.950   1.0581   31.596   1.8616   27.783   2.4515   56.148   1.6578   52.595   2.3305 3.552959 2.859994 
1 1 1  -14   17   26 o   31.022   1.6293   9.4711   0.6922   6.3130   1.2042   13.741   1.6282   25.058   2.4029   36.985   2.2011 -11.92719 3.258622 
1 1 1  -14   17   27 o   48.200   1.2637   23.276   0.8601   21.968   1.6497   24.702   1.7971   46.789   1.7629   49.611   1.8112 -2.821548 2.527492 
1 1 1  -14   17   28 o  161.744   1.8621  263.212   4.2511  242.282   8.1285  286.160   8.9119  155.023   2.6217  168.464   2.6450 -13.44136 3.724185 
1 1 1  -14   17   29 f   9.1289   2.5054  -0.2373   0.5682   1.4438   1.1551  -1.8647   1.1182   12.174   4.0518   6.0838   2.9479 6.090125 5.010708 
1 1 1  -14   17   30 o   27.526   2.2113   7.7970   0.8325   8.4265   1.4961   7.0072   1.8770   28.864   2.5916   26.187   3.5838 2.677248 4.422672 
1 1 1  -14   17   31 o   59.640   1.4417   35.869   1.2129   35.813   2.3286   35.930   2.5313   59.612   1.9531   59.667   2.1212 -0.5556107E-01 2.883425 
1 1 1  -14   17   32 o   26.273   2.1307   7.0640   0.7741   6.9919   1.7541   7.1209   1.3855   26.082   3.3626   26.463   2.6177 -0.3808231 4.261438 
1 1 1  -14   17   33 f   9.5544   2.9977  -0.3798   0.7893  -0.1475   1.3670  -0.6973   1.8678   9.1448   3.9847   9.9640   4.4795 -0.8192139 5.995337 
1 1 1  -14   17   34 o   20.039   2.5849   4.2086   0.6889   3.5082   1.1796   5.1917   1.6558   18.128   3.3794   21.950   3.9123 -3.821621 5.169798 
1 1 1  -14   17   35 o   54.973   1.4370   30.651   1.1157   28.849   2.1473   32.600   2.3224   53.301   2.0144   56.644   2.0500 -3.343758 2.874049 
1 1 1  -14   17   36 o   30.585   2.2952   9.5698   0.9677   8.0241   1.6527   11.753   2.3347   27.784   2.9742   33.386   3.4966 -5.601341 4.590453 
1 1 1  -14   17   37 o   36.172   1.8878   13.259   0.9395   9.1853   1.6435   18.696   2.1934   29.772   2.7602   42.571   2.5761 -12.79961 3.775604 
1 1 1  -14   17   38 o   57.883   1.5747   34.488   1.2883   34.299   2.6204   34.671   2.5344   57.694   2.2710   58.072   2.1821 -0.3775826 3.149437 
1 1 1  -14   17   39 o   17.666   3.3165   3.6389   0.8510   2.3839   1.5114   5.2562   1.9476   14.321   4.6333   21.010   4.7466 -6.688736 6.633058 
1 1 1  -14   17   40 o   44.028   1.9390   20.466   1.2072   20.764   2.4330   20.174   2.3962   44.344   2.7434   43.712   2.7409 0.6322746 3.877932 
1 1 1  -14   17   41 o   22.459   4.5292   6.8353   1.4411   5.7416   2.3624   8.5463   3.6956   21.053   5.5364   23.865   7.1695 -2.811514 9.058370 
1 1 1  -14   18    1 o  230.075   2.4279  529.866   7.8971  549.476   16.085  510.953   15.514  234.255   3.4332  225.894   3.4338 8.360870 4.855730 
1 1 1  -14   18    2 o   90.041   1.2863   81.247   1.6317   71.796   3.2164   90.977   3.3116   84.715   1.8983   95.366   1.7363 -10.65065 2.572615 
1 1 1  -14   18    3 o  199.362   2.0518  397.148   5.7686  413.426   12.193  382.531   10.949  203.226   2.9998  195.498   2.8002 7.728226 4.103634 
1 1 1  -14   18    4 o  358.456   3.6432  1292.22   16.769  1275.03   44.624  1302.58   26.865  356.283   6.2624  360.628   3.7247 -4.345490 7.286374 
1 1 1  -14   18    5 o  143.384   2.1785  202.533   3.5659  214.727   11.569  197.099   5.1548  146.404   3.9511  140.365   1.8362 6.038834 4.356948 
1 1 1  -14   18    6 o  164.883   2.1522  264.005   4.1436  295.735   13.259  249.581   6.0273  171.818   3.8584  157.947   1.9080 13.87067 4.304352 
1 1 1  -14   18    7 o   48.660   1.4189   18.896   0.6178   34.216   3.1089   15.096   0.7711   58.469   2.6586   38.851   0.9923 19.61804 2.837722 
1 1 1  -14   18    8 o  255.499   2.8124  633.139   8.7521  722.786   26.511  588.960   13.065  268.427   4.9383  242.572   2.6931 25.85478 5.624868 
1 1 1  -14   18    9 o  386.296   4.0730  1483.98   19.458  1549.83   56.033  1448.95   29.811  392.334   7.1410  380.257   3.9198 12.07654 8.146098 
1 1 1  -14   18   10 o  141.797   1.5851  201.106   3.1771  209.022   6.5003  193.539   6.2147  144.524   2.2489  139.069   2.2344 5.455002 3.170154 
1 1 1  -14   18   11 o  101.813   1.3546  103.935   1.9276  101.170   4.1902  106.291   3.5697  100.551   2.0836  103.075   1.7316 -2.523697 2.709223 
1 1 1  -14   18   12 o  138.197   1.6029  185.839   3.0406  232.867   7.4650  153.520   5.1302  152.531   2.4470  123.863   2.0709 28.66773 3.205729 
1 1 1  -14   18   13 o  226.467   4.3489   0.0000   0.0000  ?   ?   514.249   19.698  ?   ?   226.467   4.3489      ?      ? 
1 1 1  -14   18   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   18   15 o   96.182   1.3603   93.447   1.7796   98.350   3.1242   86.959   4.1349   99.151   1.5755   93.213   2.2180 5.937874 2.720605 
1 1 1  -14   18   16 o  220.786   2.4818  497.222   7.1839  529.456   12.018  449.316   17.861  229.952   2.6131  211.619   4.2200 18.33333 4.963511 
1 1 1  -14   18   17 o  285.237   2.9819  828.362   11.282  877.575   19.117  757.496   27.528  295.932   3.2300  274.542   5.0135 21.39020 5.963851 
1 1 1  -14   18   18 o   73.568   1.2729   54.202   1.2466   54.362   2.0797   53.963   3.1119   73.714   1.4107   73.422   2.1192 0.2921600 2.545803 
1 1 1  -14   18   19 o  103.373   1.6827  107.329   2.4497  115.145   4.8046   99.198   4.9981  107.233   2.2403   99.513   2.5113 7.719383 3.365317 
1 1 1  -14   18   20 o   93.423   1.6353   88.722   2.0830   96.725   3.7294   78.597   4.7186   98.292   1.8971   88.554   2.6642 9.737770 3.270643 
1 1 1  -14   18   21 o   48.449   1.3947   23.903   0.9281   31.178   1.8954   16.924   1.8186   55.802   1.6983   41.095   2.2127 14.70731 2.789337 
1 1 1  -14   18   22 o  138.810   2.2400  194.372   4.3718  208.116   8.4787  179.743   9.0255  143.942   2.9452  133.678   3.3759 10.26431 4.480011 
1 1 1  -14   18   23 o  159.025   2.2427  255.789   4.9866  308.558   10.230  205.603   9.7290  175.185   2.9197  142.864   3.4050 32.32089 4.485369 
1 1 1  -14   18   24 o   60.921   1.3640   38.833   1.0778   45.226   1.8555   29.973   2.5713   67.203   1.3805   54.638   2.3530 12.56581 2.728084 
1 1 1  -14   18   25 o   52.913   1.4798   28.979   1.0535   34.394   1.9261   22.441   2.3255   58.578   1.6441   47.248   2.4610 11.32986 2.959611 
1 1 1  -14   18   26 o   46.995   1.2144   22.140   0.8067   22.730   1.6527   21.578   1.5759   47.604   1.7359   46.385   1.6988 1.219086 2.428820 
1 1 1  -14   18   27 o   63.791   1.2249   40.870   1.1035   38.981   2.2272   42.725   2.1873   62.321   1.7869   65.260   1.6758 -2.939152 2.449744 
1 1 1  -14   18   28 o   43.126   1.4262   18.698   0.8687   18.635   1.7879   18.758   1.6896   43.049   2.0766   43.204   1.9554 -0.1552391 2.852343 
1 1 1  -14   18   29 o   37.444   1.4432   14.229   0.7485   10.488   1.4438   18.257   1.5544   32.265   2.2375   42.623   1.8235 -10.35786 2.886421 
1 1 1  -14   18   30 o   30.741   2.0651   9.5559   0.8885   9.1054   1.6189   10.104   1.9692   29.976   2.7004   31.506   3.1250 -1.530411 4.130123 
1 1 1  -14   18   31 o   53.945   1.4628   29.541   1.1066   33.605   2.1995   25.427   2.2272   57.738   1.9048   50.152   2.2205 7.585957 2.925512 
1 1 1  -14   18   32 o   40.119   1.6283   16.306   0.9108   16.515   2.0244   16.134   1.6558   40.300   2.5117   39.938   2.0729 0.3616714 3.256658 
1 1 1  -14   18   33 o   21.438   2.9401   5.0643   0.8441   6.0365   1.5299   3.8676   1.8831   24.215   3.1589   18.661   4.9596 5.554014 5.880182 
1 1 1  -14   18   34 o   35.446   1.9762   12.948   0.9818   12.159   2.0736   13.658   1.8647   34.339   3.0193   36.553   2.5507 -2.213741 3.952470 
1 1 1  -14   18   35 o   58.090   1.5390   34.416   1.2591   34.898   2.4054   33.887   2.6419   58.577   2.0532   57.603   2.2932 0.9739304 3.078053 
1 1 1  -14   18   36 o   12.130   3.2350   1.3082   0.7610   1.6005   1.5329   1.0199   1.5114   12.774   4.6384   11.485   4.5107 1.289281 6.469991 
1 1 1  -14   18   37 o   27.862   2.4102   8.2535   0.9415   8.8474   1.8094   7.6093   1.9630   29.038   3.1156   26.685   3.6781 2.353579 4.820312 
1 1 1  -14   18   38 o   11.722   3.4178   0.8879   0.8911   0.9769   1.5053   0.7588   2.1842   11.241   4.4739   12.203   5.1682 -0.9619551 6.835667 
1 1 1  -14   18   39 o   20.879   3.6790   5.3604   1.0840   4.6295   2.0644   6.1686   2.2825   19.332   5.2178   22.425   5.1881 -3.093374 7.358086 
1 1 1  -14   18   40 o   13.235   3.4869   1.7093   0.8929   0.5560   1.5790   3.2102   2.0552   10.443   4.4072   16.028   5.4046 -5.584304 6.973784 
1 1 1  -14   18   41 o   9.6596   3.2143  -1.6624   1.1570  -0.5345   2.0367  -3.1457   2.6788   9.9701   4.5511   9.3490   4.5403 0.6211576 6.428562 
1 1 1  -14   19    1 o  181.973   1.9051  331.452   4.9021  324.357   9.7874  338.571   9.8212  180.020   2.7184  183.925   2.6699 -3.905045 3.810256 
1 1 1  -14   19    2 o  236.987   2.2849  562.328   7.6566  547.415   15.216  577.434   15.412  233.822   3.2537  240.152   3.2088 -6.329834 4.569802 
1 1 1  -14   19    3 o  236.878   3.0015  566.707   9.2407  543.636   23.848  581.302   15.087  232.795   5.1221  240.961   3.1305 -8.165741 6.002982 
1 1 1  -14   19    4 o   17.062   2.8860   2.2112   0.3741   4.4974   2.3378   1.7756   0.4454   20.802   5.5247   13.323   1.6717 7.478989 5.772090 
1 1 1  -14   19    5 o  222.983   2.6317  487.397   7.0150  530.771   21.532  466.437   10.405  230.072   4.6793  215.894   2.4097 14.17856 5.263342 
1 1 1  -14   19    6 o   49.030   1.6778   26.185   0.8109   19.768   2.8293   28.763   1.1366   44.433   3.1838   53.627   1.0598 -9.194614 3.355551 
1 1 1  -14   19    7 o  251.310   3.1424  599.971   8.5984  717.514   30.738  554.321   11.938  267.280   5.7502  235.340   2.5363 31.94029 6.284726 
1 1 1  -14   19    8 o  212.028   2.5798  432.765   6.2511  499.120   20.770  404.195   8.9426  223.078   4.6553  200.978   2.2248 22.10002 5.159576 
1 1 1  -14   19    9 o  154.692   1.9741  240.042   3.8790  237.760   10.531  241.373   6.1409  154.066   3.4176  155.318   1.9769 -1.252502 3.948199 
1 1 1  -14   19   10 f  227.007   2.2382  515.395   7.1580  529.671   15.200  502.689   13.529  229.958   3.3050  224.055   3.0191 5.903336 4.476414 
1 1 1  -14   19   11 o   30.203   1.4112   8.5139   0.5119   11.111   1.6435   7.3390   0.7434   33.319   2.4664   27.087   1.3723 6.231798 2.822445 
1 1 1  -14   19   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   19   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   19   14 f  270.196   2.5851  726.561   9.7674  791.402   21.891  674.322   17.636  280.965   3.8957  259.428   3.3991 21.53644 5.170125 
1 1 1  -14   19   15 o   93.067   1.4084   85.170   1.7061   80.422   2.7187   93.171   4.5803   89.659   1.5161   96.475   2.3739 -6.815689 2.816711 
1 1 1  -14   19   16 o  156.232   2.0049  243.656   4.2471  239.677   7.2407  249.302   10.273  154.733   2.3397  157.731   3.2564 -2.997681 4.009826 
1 1 1  -14   19   17 o  115.678   1.5156  132.885   2.2998  129.254   3.7294  138.725   5.9996  113.657   1.6406  117.699   2.5487 -4.042259 3.031101 
1 1 1  -14   19   18 o  202.523   2.2966  416.081   6.2283  437.993   10.666  385.327   14.970  209.111   2.5503  195.935   3.8201 13.17522 4.593179 
1 1 1  -14   19   19 o  114.898   1.6009  134.274   2.5165  148.212   4.5619  117.126   5.6125  121.679   1.8746  108.117   2.5956 13.56178 3.201725 
1 1 1  -14   19   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   19   21 o   33.636   1.2969   11.477   0.6044   14.276   1.2196   8.7275   1.1981   37.759   1.6149   29.513   2.0297 8.246157 2.593811 
1 1 1  -14   19   22 o   52.348   1.3591   28.372   0.9596   37.134   1.8801   19.237   1.9599   60.898   1.5436   43.799   2.2374 17.09871 2.718247 
1 1 1  -14   19   23 o   45.475   1.3157   20.504   0.8368   17.996   1.5022   23.657   1.8893   42.375   1.7725   48.575   1.9447 -6.199833 2.631303 
1 1 1  -14   19   24 o  110.273   1.8277  123.052   2.6740  126.308   4.4790  118.229   6.6355  112.211   1.9958  108.334   3.0625 3.877213 3.655434 
1 1 1  -14   19   25 o   54.438   1.2947   29.997   0.9840   34.290   1.9200   25.485   2.0183   58.485   1.6414   50.390   2.0027 8.094757 2.589399 
1 1 1  -14   19   26 o   95.390   1.6967   90.202   2.0272   86.818   3.1273   96.439   5.7631   93.034   1.6807   97.746   2.9480 -4.712059 3.393423 
1 1 1  -14   19   27 o  172.264   1.8914  297.919   4.5814  278.741   8.4910  320.394   9.9502  166.332   2.5524  178.196   2.7919 -11.86475 3.782820 
1 1 1  -14   19   28 o  106.132   1.5118  113.194   2.2662  105.843   4.3684  121.120   4.7094  102.559   2.1297  109.705   2.1464 -7.146774 3.023660 
1 1 1  -14   19   29 o   35.903   1.7838   13.149   0.8889   14.408   1.6620   11.701   1.9108   37.812   2.1976   33.994   2.8105 3.818314 3.567668 
1 1 1  -14   19   30 f   43.975   1.7100   19.526   1.0620   18.321   2.0429   20.831   2.2118   42.568   2.3996   45.382   2.4369 -2.814297 3.419991 
1 1 1  -14   19   31 o   26.618   2.5113   7.2749   0.9238   7.1424   1.6374   7.4465   2.1197   26.432   3.0974   26.805   3.9539 -0.3731060 5.022679 
1 1 1  -14   19   32 o   39.646   1.5690   16.041   0.8703   17.627   1.6742   14.325   1.8125   41.750   2.0051   37.543   2.4139 4.207390 3.138015 
1 1 1  -14   19   33 o   41.232   1.8611   17.634   1.0592   20.377   2.0122   14.586   2.2364   44.789   2.2463   37.676   2.9679 7.112301 3.722148 
1 1 1  -14   19   34 o   45.230   1.6283   20.831   1.0400   20.435   2.0060   21.258   2.1596   44.806   2.2385   45.653   2.3652 -0.8470268 3.256599 
1 1 1  -14   19   35 o   31.363   2.2643   10.204   0.9988   9.0225   1.8493   11.591   2.1719   29.426   3.1424   33.300   3.2611 -3.874435 4.528701 
1 1 1  -14   19   36 o   29.273   2.1459   8.9722   0.8840   9.9901   1.7725   7.9595   1.7633   31.003   2.8586   27.542   3.2012 3.461727 4.291788 
1 1 1  -14   19   37 f   33.474   1.8902   11.832   0.8718   9.2621   1.7910   14.269   1.6988   29.701   3.0150   37.247   2.2805 -7.545435 3.780308 
1 1 1  -14   19   38 o   59.200   1.7856   36.620   1.4829   41.389   2.9460   31.786   2.9860   63.271   2.3281   55.129   2.7082 8.141907 3.571295 
1 1 1  -14   19   39 o   15.478   3.6300   2.8109   0.9457   3.2993   1.5882   2.0920   2.3378   16.682   4.6099   14.275   5.6087 2.407228 7.260091 
1 1 1  -14   19   40 o   11.411   3.3772   0.8510   0.9147   0.8387   1.8401   0.8632   1.8186   11.411   4.7838   11.412   4.7683 -0.6875992E-03 6.754394 
1 1 1  -14   20    1 o   94.586   1.1910   88.905   1.5825   80.299   2.9061   99.195   3.4744   89.595   1.6218   99.577   1.7446 -9.982574 2.381990 
1 1 1  -14   20    2 o  109.835   1.2955  118.109   1.9602  141.453   4.7278  101.576   3.3485  118.904   1.9881  100.767   1.6615 18.13704 2.590952 
1 1 1  -14   20    3 o  141.940   2.0608  198.287   3.3059  210.739   10.878  192.851   4.7493  145.036   3.7501  138.844   1.7103 6.192001 4.121671 
1 1 1  -14   20    4 o  144.689   2.0776  208.417   3.3211  212.533   11.111  206.663   4.7370  145.646   3.8145  143.732   1.6479 1.913971 4.155250 
1 1 1  -14   20    5 f  216.258   2.4202  461.866   6.3682  489.471   18.893  447.830   9.6061  220.969   4.2750  211.547   2.2705 9.422470 4.840498 
1 1 1  -14   20    6 o  240.879   2.8276  553.192   7.6567  657.672   26.229  510.117   10.813  255.990   5.1230  225.769   2.3948 30.22073 5.655109 
1 1 1  -14   20    7 o   56.801   1.4179   28.785   0.7872   40.111   3.3485   25.304   1.0291   63.302   2.6448   50.299   1.0230 13.00254 2.835793 
1 1 1  -14   20    8 o  114.502   1.7971  127.688   2.2900  140.406   7.7691  122.373   3.2471  118.399   3.2809  110.605   1.4679 7.794594 3.594278 
1 1 1  -14   20    9 o  108.904   1.7629  115.470   2.0814  126.705   7.2960  110.985   2.9123  112.474   3.2434  105.334   1.3824 7.139618 3.525725 
1 1 1  -14   20   10 o  161.593   2.9999   0.0000   0.0000  ?   ?   261.473   9.6952  ?   ?   161.593   2.9999      ?      ? 
1 1 1  -14   20   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   20   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   20   13 o   52.791   1.4052   27.257   0.9305   30.161   2.6696   25.703   1.4285   54.892   2.4316   50.690   1.4090 4.202003 2.810380 
1 1 1  -14   20   14 o  353.239   3.3015  1250.00   16.418  1301.72   35.159  1204.69   30.800  360.014   4.8830  346.464   4.4449 13.54990 6.603085 
1 1 1  -14   20   15 o   76.853   2.0406   0.0000   0.0000  ?   ?    59.111   3.1365  ?   ?    76.853   2.0406      ?      ? 
1 1 1  -14   20   16 o  177.989   2.0515  318.351   4.9218  323.014   8.3958  311.743   11.895  179.624   2.3370  176.354   3.3724 3.269852 4.103035 
1 1 1  -14   20   17 f   15.401   2.6411   2.4778   0.5682   2.5620   1.0783   2.3839   1.2012   15.672   3.5256   15.130   3.9335 0.5417728 5.282245 
1 1 1  -14   20   18 o  110.485   1.5635  120.306   2.2806  113.452   3.6956  131.352   5.9566  106.469   1.7355  114.501   2.6011 -8.031639 3.126971 
1 1 1  -14   20   19 o   88.478   1.7072   76.623   2.0599   67.228   3.4529   90.516   5.1057   81.931   2.1072   95.025   2.6865 -13.09367 3.414308 
1 1 1  -14   20   20 o   27.927   1.8060   7.9526   0.6927   8.9825   1.2810   6.7400   1.5084   29.940   2.1393   25.913   2.9104 4.027716 3.612098 
1 1 1  -14   20   21 o   99.360   1.5077   98.891   1.9948   98.630   3.3239   99.284   4.9889   99.240   1.6747   99.479   2.5075 -0.2390213 3.015323 
1 1 1  -14   20   22 o   79.070   1.5643   63.342   1.6756   66.638   2.9215   58.909   3.9291   81.549   1.7912   76.591   2.5650 4.957146 3.128515 
1 1 1  -14   20   23 o  145.096   1.9513  214.581   3.9110  240.593   7.3052  184.609   8.4173  154.797   2.3596  135.395   3.1084 19.40189 3.902567 
1 1 1  -14   20   24 o   31.995   1.8136   10.579   0.7687   11.855   1.3332   8.8412   1.8155   34.375   1.9392   29.615   3.0653 4.760450 3.627189 
1 1 1  -14   20   25 o   60.694   1.5535   37.320   1.2613   38.680   2.1443   35.377   3.0628   62.102   1.7264   59.285   2.5831 2.817188 3.106904 
1 1 1  -14   20   26 o   68.590   1.4469   47.353   1.3870   48.236   2.5651   46.313   3.0198   69.318   1.8503   67.863   2.2249 1.454475 2.893723 
1 1 1  -14   20   27 f   34.405   1.8510   11.436   0.7985   10.217   1.2104   13.799   2.3470   31.894   1.8975   36.917   3.1787 -5.023455 3.702020 
1 1 1  -14   20   28 o   33.825   1.8304   11.604   0.8645   9.1392   1.6712   14.245   1.7910   30.063   2.7795   37.588   2.3824 -7.524839 3.660762 
1 1 1  -14   20   29 o   21.565   2.6579   4.8105   0.7653   2.3531   1.3363   8.1039   1.7910   14.910   4.2648   28.220   3.1732 -13.30975 5.315781 
1 1 1  -14   20   30 o   10.475   3.0228  -0.2918   0.8263   1.3885   1.3978  -2.7218   2.0214   12.387   4.4359   8.5628   4.1077 3.823958 6.045676 
1 1 1  -14   20   31 o   88.126   1.4655   78.339   1.8223   74.524   3.4683   82.563   3.8400   85.893   2.0190   90.359   2.1249 -4.465599 2.931074 
1 1 1  -14   20   32 o   23.502   2.6615   5.9329   0.8387   4.5926   1.7295   7.1946   1.6282   20.535   4.3447   26.470   3.0755 -5.934807 5.323087 
1 1 1  -14   20   33 o   12.494   3.5354   1.0295   0.9415   1.0506   1.7418   1.0045   2.0490   12.214   4.8279   12.773   5.1659 -0.5589294 7.070775 
1 1 1  -14   20   34 o   24.719   2.4243   6.3858   0.8455   6.5034   1.6404   6.2607   1.7449   24.999   3.2811   24.440   3.5697 0.5584297 4.848557 
1 1 1  -14   20   35 o   48.429   1.7368   24.172   1.1823   26.413   2.3194   21.842   2.4115   50.814   2.2822   46.045   2.6187 4.768982 3.473601 
1 1 1  -14   20   36 f   24.751   2.5704   6.5226   0.8949   6.8106   1.7234   6.2116   1.8616   25.416   3.3904   24.087   3.8644 1.328453 5.140837 
1 1 1  -14   20   37 o   38.357   2.0092   14.956   1.0478   9.6307   1.7879   22.496   2.5313   30.276   2.9527   46.438   2.7255 -16.16247 4.018311 
1 1 1  -14   20   38 o   20.165   3.2124   4.7196   0.8959   3.5051   1.6374   6.1870   1.9784   17.197   4.6494   23.134   4.4341 -5.937107 6.424754 
1 1 1  -14   20   39 o   39.130   2.0233   16.032   1.1085   19.572   2.4637   13.136   2.0152   43.015   2.8638   35.244   2.8590 7.771954 4.046627 
1 1 1  -14   20   40 o   31.137   3.8490   11.738   1.4413   10.958   2.2241   13.176   4.0950   31.567   3.5229   30.708   6.8446 0.8587379 7.698008 
1 1 1  -14   21    1 o   32.648   0.9417   10.652   0.4338   10.903   0.9093   10.423   0.8294   33.015   1.3771   32.281   1.2847 0.7332001 1.883336 
1 1 1  -14   21    2 o  288.509   2.5018  832.793   10.190  863.840   21.304  804.329   19.532  293.643   3.6276  283.374   3.4463 10.26999 5.003625 
1 1 1  -14   21    3 o   80.527   1.6389   70.517   1.3958   52.242   4.4360   78.907   2.0367   72.231   3.0707   88.822   1.1465 -16.59027 3.277729 
1 1 1  -14   21    4 o  192.522   2.1342  365.727   4.9698  388.172   14.881  354.472   7.4619  196.822   3.7803  188.222   1.9822 8.600143 4.268426 
1 1 1  -14   21    5 o  140.676   1.9659  196.397   3.0135  202.352   10.294  193.932   4.2609  142.117   3.6218  139.236   1.5301 2.880585 3.931710 
1 1 1  -14   21    6 o   93.132   1.5780   91.997   1.7133   72.266   4.8845  102.657   2.6388   84.958   2.8747  101.307   1.3024 -16.34953 3.155929 
1 1 1  -14   21    7 o  101.013   1.7198   94.450   1.7082  119.006   7.0164   86.547   2.2579  109.005   3.2184   93.021   1.2137 15.98457 3.439635 
1 1 1  -14   21    8 o  272.609   2.9522  732.930   9.6837  783.095   29.267  708.123   14.472  279.260   5.2401  265.957   2.7208 13.30307 5.904323 
1 1 1  -14   21    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   21   10 o  286.660   2.6639  821.063   10.711  854.359   23.412  792.984   19.744  291.964   4.0093  281.356   3.5087 10.60806 5.327818 
1 1 1  -14   21   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   21   12 o  155.103   1.7527  239.863   3.8151  254.027   8.3528  227.954   7.0226  159.292   2.6218  150.914   2.3267 8.377502 3.505358 
1 1 1  -14   21   13 o  155.651   1.7864  239.241   3.8516  271.405   9.0317  215.326   6.7154  164.631   2.7430  146.670   2.2893 17.96130 3.572797 
1 1 1  -14   21   14 o   94.142   1.3548   88.605   1.8015   82.151   3.4929   95.478   3.7202   90.605   1.9275   97.679   1.9043 -7.073624 2.709550 
1 1 1  -14   21   15 o   83.140   1.3798   69.151   1.6193   75.860   3.3300   62.801   3.1519   87.065   1.9124   79.215   1.9894 7.850105 2.759546 
1 1 1  -14   21   16 o   29.377   1.5294   8.6453   0.6332   8.7613   1.2134   8.5186   1.3240   29.585   2.0508   29.169   2.2696 0.4158325 3.058849 
1 1 1  -14   21   17 o  170.548   2.1176  291.317   4.7261  290.448   7.7015  292.697   12.233  170.308   2.2611  170.788   3.5812 -0.4805298 4.235286 
1 1 1  -14   21   18 o  131.524   1.6595  173.396   2.9148  173.866   4.8845  172.702   7.2284  131.788   1.8532  131.261   2.7535 0.5269318 3.318998 
1 1 1  -14   21   19 o  107.073   2.4803   0.0000   0.0000  ?   ?   114.933   5.3115  ?   ?   107.073   2.4803      ?      ? 
1 1 1  -14   21   20 o  102.995   1.5839  107.571   2.2051  113.885   3.8400   99.053   5.1794  106.632   1.8006   99.359   2.6064 7.272522 3.167875 
1 1 1  -14   21   21 o   35.910   1.5815   13.543   0.7515   18.082   1.4469   8.6385   1.5636   42.487   1.7028   29.332   2.6655 13.15578 3.162919 
1 1 1  -14   21   22 o   48.928   1.1952   23.908   0.8215   28.450   1.7541   19.907   1.5452   53.287   1.6459   44.570   1.7335 8.717896 2.390387 
1 1 1  -14   21   23 o   51.434   1.3714   26.359   0.9555   25.522   1.6189   27.565   2.3316   50.468   1.6039   52.400   2.2249 -1.931778 2.742731 
1 1 1  -14   21   24 o   15.247   3.0201   2.0819   0.6566   0.8786   1.0107   4.3131   1.8739   10.324   3.7646   20.170   4.7236 -9.845520 6.040211 
1 1 1  -14   21   25 o   39.708   1.6321   15.736   0.8818   15.114   1.5022   16.620   2.1350   38.799   1.9359   40.618   2.6282 -1.818039 3.264218 
1 1 1  -14   21   26 o   15.596   3.3210   2.3930   0.7420   1.8493   1.1796   3.3147   1.9999   13.416   4.0547   17.777   5.2607 -4.361073 6.641932 
1 1 1  -14   21   27 o   92.335   1.6080   83.527   1.9290   76.339   3.0443   95.960   5.2654   87.192   1.7458   97.478   2.7008 -10.28578 3.215919 
1 1 1  -14   21   28 o   38.259   1.6278   14.548   0.8353   13.670   1.3824   15.888   2.1105   36.874   1.8745   39.644   2.6617 -2.770550 3.255558 
1 1 1  -14   21   29 o   74.844   1.6455   56.762   1.7292   59.498   3.2963   53.742   3.6372   76.804   2.1459   72.884   2.4952 3.920074 3.291049 
1 1 1  -14   21   30 o   31.379   2.2190   10.073   0.9788   8.5248   1.8924   11.732   2.0275   28.847   3.2799   33.910   2.9896 -5.062544 4.437962 
1 1 1  -14   21   31 o   47.769   1.4949   23.108   1.0082   21.246   1.9876   25.024   2.0459   45.800   2.1699   49.738   2.0567 -3.938213 2.989734 
1 1 1  -14   21   32 o   8.8398   2.7189  -0.3935   0.6596   0.5560   1.4039  -1.2349   1.2442   10.487   4.2623   7.1930   3.3766 3.293550 5.437737 
1 1 1  -14   21   33 o   27.527   2.5671   7.9737   0.9826   8.5555   1.8340   7.3021   2.1166   28.753   3.1892   26.302   4.0236 2.450466 5.134284 
1 1 1  -14   21   34 o   50.398   1.6979   25.957   1.2033   26.585   2.5805   25.408   2.2548   50.903   2.5347   49.894   2.2597 1.009125 3.395705 
1 1 1  -14   21   35 o   26.348   2.9396   7.6977   1.0190   4.4728   1.8985   11.434   2.1995   19.731   4.8409   32.964   3.3363 -13.23359 5.879200 
1 1 1  -14   21   36 o   9.6030   2.9813  -0.3890   0.8147  -1.6251   1.9016   0.5376   1.4254   8.8810   4.1700   10.325   4.2618 -1.444038 5.962533 
1 1 1  -14   21   37 o   42.604   2.1048   19.167   1.2592   22.121   2.5620   16.312   2.4760   45.975   2.7864   39.233   3.1555 6.741291 4.209634 
1 1 1  -14   21   38 o   26.320   2.9132   7.7287   1.0170   11.680   2.3531   4.7217   1.7910   32.683   3.6000   19.958   4.5812 12.72465 5.826466 
1 1 1  -14   21   39 o   16.452   3.4009   3.2977   0.8408   3.1457   1.8186   3.4283   1.5636   15.993   5.0733   16.911   4.5306 -0.9185200 6.801763 
1 1 1  -14   21   40 o   24.828   4.1613   7.8787   1.4068   11.308   3.4714   5.5419   2.3654   29.081   6.1569   20.574   5.5997 8.507109 8.322562 
1 1 1  -14   22    1 o  280.466   2.4622  787.628   9.7595  807.382   20.060  768.912   19.006  283.882   3.5332  277.051   3.4301 6.831085 4.924356 
1 1 1  -14   22    2 o   55.691   1.4832   22.506   0.5788   47.238   3.9260   18.229   0.6789   68.688   2.8578   42.694   0.7951 25.99462 2.966389 
1 1 1  -14   22    3 o  159.534   2.1042  240.232   3.5238  289.708   13.219  222.250   4.8046  170.016   3.8875  149.052   1.6117 20.96489 4.208370 
1 1 1  -14   22    4 o   71.717   1.4503   50.125   0.9592   54.107   4.0550   48.891   1.2564   73.516   2.7579   69.918   0.8985 3.597771 2.900621 
1 1 1  -14   22    5 o  130.379   1.6818  158.858   2.3716  198.608   8.6630  143.874   3.2655  140.828   3.0758  119.931   1.3614 20.89693 3.363595 
1 1 1  -14   22    6 o  246.807   2.6817  608.511   8.0075  616.578   23.614  604.372   12.116  247.887   4.7631  245.727   2.4653 2.159393 5.363339 
1 1 1  -14   22    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   22    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   22    9 o  275.107   3.6254  759.579   14.036  760.971   29.786  758.338   26.545  275.287   5.4100  274.926   4.8277 0.3609924 7.250843 
1 1 1  -14   22   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   22   11 f   67.970   1.1582   45.556   1.0805   50.968   2.5989   41.705   1.8493   71.372   1.8207   64.569   1.4321 6.802971 2.316411 
1 1 1  -14   22   12 o   92.508   1.7019   0.0000   0.0000  ?   ?    85.623   3.1488  ?   ?    92.508   1.7019      ?      ? 
1 1 1  -14   22   13 o  142.650   1.6908  201.474   3.3082  219.417   7.9165  188.593   5.6832  148.026   2.6740  137.273   2.0700 10.75337 3.381639 
1 1 1  -14   22   14 o  260.905   3.5724   0.0000   0.0000  ?   ?   682.472   18.641  ?   ?   260.905   3.5724      ?      ? 
1 1 1  -14   22   15 o   17.374   2.4224   3.3329   0.5460   1.9876   1.3148   4.2885   0.9339   14.051   4.2875   20.697   2.2561 -6.645837 4.844894 
1 1 1  -14   22   16 o   63.997   1.1868   39.264   1.0198   31.989   1.6466   51.100   2.6788   56.543   1.4561   71.451   1.8746 -14.90818 2.373620 
1 1 1  -14   22   17 o   72.786   1.2173   53.251   1.2025   54.427   2.0797   51.640   2.8508   73.752   1.4099   71.819   1.9847 1.933640 2.434565 
1 1 1  -14   22   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   22   19 o  138.284   1.7613  191.585   3.2327  190.808   5.3606  192.765   8.1439  138.010   1.9421  138.558   2.9388 -0.5473175 3.522545 
1 1 1  -14   22   20 o  116.186   1.6618  134.322   2.4832  131.162   3.9444  139.693   6.7031  114.435   1.7234  117.937   2.8418 -3.501862 3.323581 
1 1 1  -14   22   21 o   94.903   1.4888   90.111   1.8717   89.275   3.0904   91.395   4.7462   94.401   1.6369   95.404   2.4874 -1.002800 2.977691 
1 1 1  -14   22   22 o   18.199   2.5019   3.2903   0.6198   2.2733   1.0537   4.7432   1.5053   14.715   3.6040   21.682   3.4712 -6.967356 5.003826 
1 1 1  -14   22   23 o   40.282   1.6734   15.517   0.8586   13.437   1.3117   19.458   2.4852   36.605   1.7917   43.959   2.8268 -7.353668 3.346779 
1 1 1  -14   22   24 o   64.842   1.5308   43.063   1.3442   47.837   2.3992   36.981   3.0566   69.062   1.7370   60.622   2.5211 8.439644 3.061531 
1 1 1  -14   22   25 o   17.927   3.0873   3.2811   0.7448   2.5989   1.2257   4.3377   1.8985   15.679   3.9162   20.174   4.7737 -4.495135 6.174531 
1 1 1  -14   22   26 o   44.718   1.6392   19.674   0.9666   18.085   1.5544   22.287   2.5559   42.439   1.8314   46.997   2.7192 -4.557819 3.278424 
1 1 1  -14   22   27 o   53.999   1.6504   30.233   1.1716   33.752   2.0091   25.310   2.8109   57.971   1.7328   50.026   2.8094 7.945450 3.300837 
1 1 1  -14   22   28 o   40.198   1.5690   15.681   0.8289   13.624   1.3117   19.212   2.2518   36.812   1.7817   43.585   2.5832 -6.773262 3.138038 
1 1 1  -14   22   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   22   30 o   14.925   3.7444   2.0643   0.9356   2.2825   1.4316   1.6527   2.7003   14.680   4.4727   15.170   6.0064 -0.4898882 7.488801 
1 1 1  -14   22   31 o   11.137   3.0558   0.1523   0.7802   2.2333   1.7418  -1.5360   1.4131   14.754   4.9756   7.5204   3.5489 7.233341 6.111578 
1 1 1  -14   22   32 o   26.924   2.0881   7.3837   0.7876   6.5741   1.4254   8.3835   1.7603   25.323   2.8145   28.526   3.0854 -3.202663 4.176220 
1 1 1  -14   22   33 o   18.288   3.1666   3.5543   0.8717   1.4039   1.5452   6.3375   1.9999   12.500   4.6413   24.076   4.3091 -11.57540 6.333279 
1 1 1  -14   22   34 o   23.289   2.4930   5.6860   0.8176   5.1395   1.5268   6.3160   1.7603   22.114   3.4521   24.464   3.5977 -2.349880 4.986024 
1 1 1  -14   22   35 o   69.552   1.7674   49.839   1.7371   52.577   3.5051   47.149   3.4437   71.485   2.4517   67.619   2.5464 3.865379 3.534797 
1 1 1  -14   22   36 o   12.688   3.3804   1.5021   0.8211   1.0936   1.4991   1.9968   1.8155   11.521   4.4994   13.855   5.0462 -2.333543 6.760841 
1 1 1  -14   22   37 o   14.972   3.4945   2.4002   0.9664   3.7263   1.6742   0.5898   2.2856   17.812   4.6502   12.133   5.2174 5.678946 6.988938 
1 1 1  -14   22   38 o   24.931   3.1379   7.3388   0.9935   8.2237   1.6865   6.0703   2.4177   27.806   3.0327   22.057   5.4945 5.749128 6.275887 
1 1 1  -14   22   39 o   22.429   2.9842   6.0439   0.8934   7.8797   1.6804   3.9598   1.9077   27.059   3.1051   17.798   5.0971 9.260544 5.968418 
1 1 1  -14   22   40 o   16.575   4.6430   3.5258   1.6329   1.5206   2.9276   6.0549   3.6925   13.602   5.8776   19.548   7.1890 -5.946203 9.285947 
1 1 1  -14   23    1 o  104.951   1.8601   0.0000   0.0000  ?   ?   110.205   3.9045  ?   ?   104.951   1.8601      ?      ? 
1 1 1  -14   23    2 o   29.000   0.8633   0.0000   0.0000  ?   ?    8.4111   0.5007  ?   ?    29.000   0.8633      ?      ? 
1 1 1  -14   23    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   23    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   23    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   23    6 o  235.989   3.6365   0.0000   0.0000  ?   ?   557.945   17.163  ?   ?   235.989   3.6365      ?      ? 
1 1 1  -14   23    7 o  108.177   1.3588   0.0000   0.0000  ?   ?   117.052   2.9399  ?   ?   108.177   1.3588      ?      ? 
1 1 1  -14   23    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   23    9 o   92.762   1.2519   85.119   1.5064   90.178   4.0305   82.099   2.4054   94.928   2.1229   90.596   1.3275 4.332199 2.503812 
1 1 1  -14   23   10 o  251.555   2.3856  634.757   8.4171  624.482   18.079  643.709   15.750  249.610   3.6214  253.500   3.1065 -3.890305 4.771272 
1 1 1  -14   23   11 o   57.066   1.2109   28.521   0.7947   45.115   2.8447   22.088   1.1028   67.140   2.1185   46.992   1.1735 20.14855 2.421747 
1 1 1  -14   23   12 o  225.005   2.2442  505.280   7.0558  529.115   15.716  485.861   12.804  229.767   3.4201  220.244   2.9068 9.522980 4.488467 
1 1 1  -14   23   13 o   95.607   1.3754   89.024   1.7642  104.933   4.5496   78.947   2.8815  102.385   2.2218   88.828   1.6220 13.55703 2.750859 
1 1 1  -14   23   14 o  158.087   1.7357  249.928   3.8599  255.707   8.2667  244.866   7.2407  159.787   2.5868  156.387   2.3150 3.400192 3.471424 
1 1 1  -14   23   15 f   47.282   1.3259   21.897   0.8517   25.369   2.1228   19.572   1.4223   50.338   2.1085   44.225   1.6081 6.113094 2.651717 
1 1 1  -14   23   16 o  146.758   1.7954  215.734   3.5194  215.519   5.8921  216.054   8.7398  146.719   2.0080  146.797   2.9769 -0.7781982E-01 3.590756 
1 1 1  -14   23   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   23   18 f   27.698   1.5331   7.6300   0.5828   7.2868   1.0076   8.1009   1.3824   26.973   1.8678   28.424   2.4317 -1.451275 3.066298 
1 1 1  -14   23   19 o   67.531   1.3405   44.807   1.1904   41.798   1.9139   49.757   3.1488   64.614   1.4810   70.448   2.2348 -5.833481 2.681009 
1 1 1  -14   23   20 o  143.771   1.9960  207.542   3.7736  206.921   6.1870  208.515   9.6737  143.642   2.1536  143.900   3.3613 -0.2577820 3.992021 
1 1 1  -14   23   21 o   32.556   1.7271   11.167   0.7408   14.205   1.3701   7.5909   1.6128   37.645   1.8198   27.467   2.9359 10.17791 3.454153 
1 1 1  -14   23   22 o   18.001   2.6821   3.6087   0.6674   5.0565   1.1766   1.7111   1.5421   22.424   2.6235   13.578   4.6790 8.845405 5.364298 
1 1 1  -14   23   23 o   26.206   2.0477   7.3681   0.6708   8.8258   1.1305   5.2408   1.6497   29.658   1.9059   22.754   3.6249 6.903965 4.095425 
1 1 1  -14   23   24 o   47.211   1.6760   22.693   1.0664   24.032   1.8493   20.868   2.5190   48.928   1.8899   45.493   2.7686 3.434910 3.352100 
1 1 1  -14   23   25 o   27.249   2.0530   7.1264   0.7518   5.4528   1.2104   9.8703   1.9845   23.261   2.6017   31.237   3.1766 -7.975599 4.106044 
1 1 1  -14   23   26 o   39.421   1.9621   15.979   1.0262   17.169   1.7510   14.294   2.4791   41.310   2.1194   37.531   3.3027 3.779472 3.924268 
1 1 1  -14   23   27 o   23.612   2.7732   5.7231   0.8198   5.4897   1.3025   6.1194   2.2118   23.291   2.7962   23.933   4.7900 -0.6420708 5.546461 
1 1 1  -14   23   28 f   29.908   2.3202   8.3456   0.8948   5.9720   1.3548   12.964   2.6358   24.263   2.7919   35.554   3.7067 -11.29182 4.640468 
1 1 1  -14   23   29 o   36.799   2.3549   14.624   1.0318   16.392   1.6220   11.532   2.8355   40.306   2.0121   33.293   4.2584 7.013134 4.709846 
1 1 1  -14   23   30 f   26.289   2.4991   6.1646   0.8069   3.8492   1.1581   11.483   2.6604   19.391   2.9862   33.187   4.0081 -13.79570 4.998242 
1 1 1  -14   23   31 o   18.946   3.2744   3.8889   0.8592   3.1887   1.5206   4.7985   1.9753   17.060   4.4214   20.832   4.8309 -3.771492 6.548765 
1 1 1  -14   23   32 o   9.9877   2.9533  -0.0900   0.7105   1.3885   1.7142  -1.1366   1.2134   12.804   4.8573   7.1714   3.3607 5.632634 5.906578 
1 1 1  -14   23   33 o   46.313   1.6582   21.965   1.0813   19.652   2.1627   24.278   2.1627   43.816   2.4679   48.810   2.2154 -4.994747 3.316436 
1 1 1  -14   23   34 o   61.308   1.5664   38.405   1.3523   43.963   2.8047   33.230   2.6112   65.638   2.1365   56.979   2.2913 8.658054 3.132900 
1 1 1  -14   23   35 o   49.796   1.8578   25.786   1.2795   27.301   2.3378   23.955   2.8262   51.626   2.2642   47.966   2.9461 3.659630 3.715609 
1 1 1  -14   23   36 f   20.555   3.1365   4.8753   0.8823   5.2869   1.6650   4.4114   1.8770   21.750   3.9753   19.360   4.8527 2.390598 6.273087 
1 1 1  -14   23   37 o   32.541   2.5401   11.301   1.1458   8.3988   2.0214   15.099   2.6450   27.770   3.6395   37.313   3.5444 -9.542711 5.080203 
1 1 1  -14   23   38 o   18.476   3.6502   4.2491   1.0644   5.6771   1.9476   2.5283   2.3470   21.973   4.5822   14.979   5.6833 6.994026 7.300385 
1 1 1  -14   23   39 o   13.250   3.5717   1.7464   0.9283   0.7864   1.6282   3.0198   2.1596   10.917   4.5334   15.584   5.5205 -4.667350 7.143397 
1 1 1  -14   24    1 o  217.781   2.6959  455.447   6.3324  524.203   22.656  428.774   8.7890  228.560   4.9562  207.003   2.1229 21.55696 5.391765 
1 1 1  -14   24    2 o  225.765   3.5559  511.557   11.352  521.131   22.699  501.980   22.708  227.885   4.9804  223.644   5.0769 4.241684 7.111858 
1 1 1  -14   24    3 o   96.554   3.3169   93.544   4.5244   99.720   9.1576   87.512   8.9426   99.712   4.5920   93.397   4.7874 6.314781 6.633712 
1 1 1  -14   24    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   24    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   24    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   24    7 o   76.659   2.1595   58.823   2.3194   58.460   4.2916   59.250   5.0473   76.411   2.8082   76.907   3.2814 -0.4963531 4.319026 
1 1 1  -14   24    8 o   79.760   1.5782   62.743   1.1957   65.550   4.8384   61.821   1.5882   80.901   2.9903   78.619   1.0101 2.281418 3.156312 
1 1 1  -14   24    9 o   89.153   1.1812   78.922   1.3607   81.992   3.6434   77.092   2.1719   90.516   2.0126   87.790   1.2370 2.726196 2.362324 
1 1 1  -14   24   10 o   74.687   1.2433   54.887   1.1609   59.099   3.3208   52.623   1.7848   76.842   2.1608   72.532   1.2304 4.310555 2.486554 
1 1 1  -14   24   11 o  176.890   1.8910  313.377   4.6660  312.911   10.313  313.762   8.5217  176.746   2.9174  177.033   2.4068 -0.2869720 3.782038 
1 1 1  -14   24   12 o   82.092   1.2218   67.382   1.4050   68.051   3.0628   66.816   2.5958   82.464   1.8571   81.720   1.5883 0.7438354 2.443606 
1 1 1  -14   24   13 o  115.499   1.4906  133.859   2.3954  130.382   5.2992  136.729   4.3715  114.114   2.3219  116.884   1.8700 -2.769928 2.981285 
1 1 1  -14   24   14 o  113.674   1.5243  129.381   2.4306  129.285   5.2470  129.463   4.5281  113.625   2.3089  113.723   1.9909 -0.9847260E-01 3.048693 
1 1 1  -14   24   15 o   45.974   1.6203   22.746   0.9287   15.259   2.2426   28.038   1.5852   39.015   2.8740   52.934   1.4973 -13.91846 3.240601 
1 1 1  -14   24   16 o  109.931   1.5603  119.551   2.3080  113.040   3.8431  129.340   5.7784  106.260   1.8083  113.601   2.5433 -7.340767 3.120637 
1 1 1  -14   24   17 o   26.391   1.5572   6.9015   0.5753   5.8276   1.0383   8.2360   1.2902   24.116   2.1528   28.667   2.2504 -4.550797 3.114304 
1 1 1  -14   24   18 o   76.519   1.3136   58.601   1.3825   58.273   2.4299   59.035   3.2072   76.288   1.5926   76.750   2.0894 -0.4617386 2.627149 
1 1 1  -14   24   19 f   37.892   1.3822   14.728   0.7127   17.080   1.3117   11.929   1.5606   41.298   1.5881   34.487   2.2626 6.811562 2.764323 
1 1 1  -14   24   20 o   72.710   1.3858   52.428   1.3344   50.276   2.1811   55.818   3.4376   70.847   1.5393   74.573   2.3048 -3.725700 2.771610 
1 1 1  -14   24   21 o   48.042   1.3257   23.050   0.8804   22.401   1.5544   23.897   2.0306   47.280   1.6438   48.803   2.0804 -1.522751 2.651459 
1 1 1  -14   24   22 o   82.448   1.4322   66.735   1.5347   62.110   2.4330   74.637   4.1564   78.726   1.5452   86.170   2.4118 -7.443764 2.864330 
1 1 1  -14   24   23 o   48.879   1.5434   24.209   1.0349   25.538   1.8493   22.521   2.3501   50.449   1.8329   47.308   2.4838 3.140488 3.086863 
1 1 1  -14   24   24 o   26.650   2.3180   7.3885   0.8290   8.5125   1.4868   5.9720   1.8739   29.068   2.5575   24.232   3.8667 4.836142 4.635948 
1 1 1  -14   24   25 o   49.944   1.6090   25.429   1.0280   26.413   1.6589   23.826   2.7034   51.310   1.6165   48.578   2.7825 2.731743 3.217967 
1 1 1  -14   24   26 o   12.754   3.0161   0.9054   0.8127   2.7740   1.3455  -1.9446   2.0521   16.150   4.1451   9.3568   4.3822 6.793515 6.032111 
1 1 1  -14   24   27 o   18.618   3.0252   3.9516   0.8145   5.5818   1.3240   1.3455   2.1166   23.468   2.8210   13.769   5.3526 9.698532 6.050485 
1 1 1  -14   24   28 o   15.676   3.2341   2.6114   0.7587   2.5098   1.4377   2.7249   1.6067   15.355   4.4339   15.996   4.7093 -0.6411667 6.468164 
1 1 1  -14   24   29 o   15.056   3.7822   2.1472   0.9737   1.9630   1.6220   2.4238   2.4361   14.064   4.8014   16.049   5.8453 -1.984662 7.564486 
1 1 1  -14   24   30 o   54.378   1.8355   29.803   1.3010   28.726   2.0920   31.574   3.4406   53.310   1.9622   55.446   3.1027 -2.136913 3.671049 
1 1 1  -14   24   31 o   45.087   2.1650   21.581   1.1294   22.889   1.7019   19.000   3.3577   47.606   1.7875   42.568   3.9439 5.038036 4.330068 
1 1 1  -14   24   32 o   37.393   2.2809   14.440   1.1221   14.239   1.8401   14.755   2.8754   37.336   2.4643   37.449   3.8390 -0.1136093 4.561889 
1 1 1  -14   24   33 o   14.550   3.5526   1.5617   1.0760   3.5144   1.6773  -1.9323   3.0013   17.633   4.6780   11.467   5.3479 6.166061 7.105225 
1 1 1  -14   24   34 o   32.419   1.9916   10.920   0.9064   10.761   1.9354   11.059   1.7050   32.112   3.0134   32.727   2.6048 -0.6147728 3.983219 
1 1 1  -14   24   35 o   18.563   3.6332   4.0480   0.9913   4.5926   2.0091   3.5174   1.9569   19.798   5.0556   17.329   5.2193 2.468683 7.266378 
1 1 1  -14   24   36 o   20.001   3.4147   4.7737   0.9853   3.1734   1.9876   6.3467   1.9538   16.352   5.3150   23.650   4.2885 -7.298246 6.829414 
1 1 1  -14   24   37 o   18.209   3.8256   4.1770   1.0738   4.6848   1.9538   3.5574   2.3839   19.610   4.9725   16.808   5.8149 2.801741 7.651103 
1 1 1  -14   24   38 o   12.368   3.6175   1.1843   1.0328   1.5360   2.1535   0.8602   1.9845   13.008   5.2817   11.728   4.9447 1.279819 7.235097 
1 1 1  -14   24   39 o   17.474   4.4081   4.0650   1.3050   3.6096   2.0705   4.8415   3.5297   16.748   5.4234   18.199   6.9507 -1.450424 8.816214 
1 1 1  -14   25    1 o  216.514   3.3026  468.585   10.075  512.102   21.584  430.488   18.896  225.887   4.7776  207.140   4.5611 18.74739 6.605237 
1 1 1  -14   25    2 o  187.598   4.2724   0.0000   0.0000  ?   ?   352.951   16.030  ?   ?   187.598   4.2724      ?      ? 
1 1 1  -14   25    3 o   39.258   3.1976   15.440   1.7650   18.134   3.7171   13.004   3.3608   42.519   4.3712   35.998   4.6680 6.521042 6.395126 
1 1 1  -14   25    4 o  214.286   2.9657  458.502   8.9518  508.459   19.221  414.956   16.755  225.152   4.2686  203.420   4.1182 21.73172 5.931319 
1 1 1  -14   25    5 o  159.875   2.5878  256.438   5.7676  258.822   10.543  253.560   12.733  160.732   3.2797  159.018   4.0038 1.713730 5.175578 
1 1 1  -14   25    6 o  155.942   2.6041  244.049   5.7331  259.701   11.440  228.326   11.492  160.973   3.5534  150.912   3.8076 10.06129 5.208167 
1 1 1  -14   25    7 o   66.738   1.8871   44.630   1.7512   44.913   3.1734   44.283   3.9076   66.983   2.3688   66.493   2.9383 0.4895859 3.774265 
1 1 1  -14   25    8 o   90.184   2.1034   81.434   2.6816   78.247   5.2593   84.750   5.4712   88.384   2.9752   91.984   2.9740 -3.599739 4.206760 
1 1 1  -14   25    9 o  171.402   1.7348  294.390   4.0689  292.334   9.5263  295.922   7.1025  170.850   2.7879  171.953   2.0652 -1.103241 3.469517 
1 1 1  -14   25   10 o  113.520   1.4864  124.424   2.0916  144.857   6.2054  114.036   3.1549  120.277   2.5797  106.764   1.4775 13.51245 2.972825 
1 1 1  -14   25   11 o   79.380   1.1320   63.250   1.2523   60.936   2.7433   65.194   2.3040   78.036   1.7577   80.725   1.4271 -2.689377 2.264084 
1 1 1  -14   25   12 o  147.906   1.6629  219.186   3.4388  217.454   7.5141  220.646   6.3406  147.350   2.5498  148.461   2.1354 -1.111618 3.325860 
1 1 1  -14   25   13 o   74.714   1.2726   55.606   1.3074   57.790   3.0659   53.981   2.2794   75.979   2.0176   73.448   1.5517 2.530617 2.545268 
1 1 1  -14   25   14 o  154.591   1.7203  237.805   3.7339  263.980   8.2207  216.023   6.8413  162.322   2.5322  146.860   2.3292 15.46152 3.440540 
1 1 1  -14   25   15 o   42.902   2.8532   16.203   1.0744   23.175   5.1917   14.383   1.3548   47.899   5.4194   37.904   1.7871 9.995075 5.706410 
1 1 1  -14   25   16 o  150.180   1.7944  226.253   3.5829  226.597   5.9658  225.736   8.9702  150.404   1.9833  149.957   2.9909 0.4473114 3.588745 
1 1 1  -14   25   17 o  173.609   2.0975  304.340   4.8618  311.227   8.2022  294.316   11.938  176.179   2.3278  171.040   3.4898 5.139755 4.194904 
1 1 1  -14   25   18 f   65.589   1.2968   43.215   1.1556   43.813   1.9968   42.394   2.7433   66.149   1.5093   65.029   2.1093 1.119705 2.593660 
1 1 1  -14   25   19 o   46.453   1.3175   21.429   0.8250   20.527   1.3824   22.764   2.0459   45.271   1.5268   47.636   2.1475 -2.365250 2.634929 
1 1 1  -14   25   20 o   62.136   1.3424   38.734   1.1513   38.885   2.0459   38.538   2.6327   62.296   1.6421   61.975   2.1240 0.3203621 2.684756 
1 1 1  -14   25   21 f   53.694   1.3322   28.807   0.9923   27.955   1.7664   29.900   2.2641   52.809   1.6724   54.580   2.0741 -1.770542 2.664378 
1 1 1  -14   25   22 o   61.417   1.4941   38.877   1.2359   44.584   2.2211   31.718   2.7863   66.682   1.6654   56.153   2.4810 10.52948 2.988145 
1 1 1  -14   25   23 o   23.883   2.5473   6.1658   0.7706   7.4926   1.3670   4.4513   1.7664   27.277   2.5058   20.489   4.4358 6.788061 5.094676 
1 1 1  -14   25   24 o   50.100   1.4697   24.504   0.9339   22.610   1.4408   27.992   2.6542   47.486   1.5170   52.713   2.5176 -5.226910 2.939334 
1 1 1  -14   25   25 o   38.754   1.7760   15.733   0.8913   17.956   1.5176   12.571   2.1596   42.280   1.7946   35.227   3.0652 7.053059 3.551970 
1 1 1  -14   25   26 o   71.687   1.5179   51.714   1.4778   51.490   2.5375   52.027   3.5389   71.582   1.7724   71.792   2.4647 -0.2102890 3.035827 
1 1 1  -14   25   27 o   29.476   2.2179   9.1350   0.7818   9.7782   1.2073   7.9534   2.2180   31.161   1.9372   27.791   3.9904 3.369595 4.435770 
1 1 1  -14   25   28 o   10.567   3.2185  -0.4334   0.7211  -1.4100   1.0322   1.8309   2.3931   6.1506   2.9468   14.982   5.7229 -8.831818 6.437039 
1 1 1  -14   25   29 f   44.912   1.8642   20.041   1.1266   17.867   1.8524   23.415   2.8754   42.001   2.2052   47.823   3.0063 -5.822136 3.728348 
1 1 1  -14   25   30 o   39.553   2.2655   17.288   1.0240   19.753   1.5821   12.764   2.9030   44.241   1.7880   34.866   4.1632 9.375050 4.530912 
1 1 1  -14   25   31 o   57.622   1.7368   33.009   1.3038   30.256   2.0675   37.709   3.5297   54.683   1.8904   60.561   2.9142 -5.878647 3.473617 
1 1 1  -14   25   32 o   31.578   2.6752   9.8734   1.0561   8.2913   1.5821   13.050   3.1764   28.380   2.7873   34.776   4.5670 -6.396139 5.350411 
1 1 1  -14   25   33 o   29.485   3.4512   9.9191   1.2125   10.540   1.9169   8.8504   3.2993   31.839   3.0103   27.132   6.2113 4.707584 6.902315 
1 1 1  -14   25   34 o   27.819   3.4433   8.1927   1.1922   6.6693   1.8217   11.078   3.4499   25.052   3.6358   30.586   5.8485 -5.533440 6.886505 
1 1 1  -14   25   35 o   44.939   2.6550   22.661   1.5158   26.121   2.5713   17.692   3.6925   50.183   2.5619   39.695   4.6512 10.48796 5.310072 
1 1 1  -14   25   36 o   17.950   3.5132   3.8755   0.9331   3.2840   1.9937   4.3960   1.7541   16.524   5.3190   19.375   4.5911 -2.851118 7.026407 
1 1 1  -14   25   37 o   17.686   3.6560   3.8220   1.0126   4.9551   1.9876   2.6450   2.0644   20.284   4.9387   15.088   5.3921 5.196183 7.312013 
1 1 1  -14   25   38 o   33.894   2.4261   12.765   1.1245   15.698   2.1965   9.6891   2.3040   38.397   2.8603   29.391   3.9196 9.005499 4.852217 
1 1 1  -14   25   39 o   12.884   3.9610   1.1590   1.2307   1.3302   1.8309   0.8079   3.7540   12.039   4.8773   13.729   6.2426 -1.690239 7.922045 
1 1 1  -14   26    1 o   52.051   2.1749   26.586   1.5714   33.377   3.6895   21.547   2.7371   57.720   3.1960   46.382   2.9507 11.33745 4.349827 
1 1 1  -14   26    2 o  199.903   3.0131  402.044   8.4694  421.773   16.263  380.605   17.673  205.078   3.9651  194.727   4.5379 10.35135 6.026194 
1 1 1  -14   26    3 o   85.483   2.1976   73.282   2.6485   75.104   5.1149   71.326   5.4927   86.594   2.9534   84.373   3.2550 2.220825 4.395189 
1 1 1  -14   26    4 o   59.636   2.2112   35.568   1.8614   37.423   3.9045   33.878   3.5574   61.117   3.1943   58.155   3.0585 2.962261 4.422472 
1 1 1  -14   26    5 o  134.252   2.4959  178.929   4.6894  202.819   10.540  159.781   8.4480  142.232   3.7052  126.272   3.3451 15.95985 4.991859 
1 1 1  -14   26    6 o   66.205   2.1241   43.269   1.9628   52.992   4.4759   35.675   3.4959   72.730   3.0771   59.680   2.9289 13.05017 4.248142 
1 1 1  -14   26    7 o   80.385   2.1129   65.175   2.3748   71.175   4.5373   58.586   4.9828   84.306   2.6910   76.463   3.2583 7.843239 4.225856 
1 1 1  -14   26    8 o  119.477   2.5209  143.109   4.2571  135.939   8.4081  150.463   8.6231  116.442   3.6104  122.513   3.5193 -6.070679 5.041852 
1 1 1  -14   26    9 o  114.347   2.0955  130.873   4.7923  130.873   4.7923  ?   ?   114.347   2.0955  ?   ?       ?      ? 
1 1 1  -14   26   10 f  177.886   1.7224  314.333   4.2106  335.106   9.9625  299.127   7.2929  182.906   2.7234  172.866   2.1094 10.03976 3.444785 
1 1 1  -14   26   11 o   76.629   1.2090   56.479   1.1639   67.178   3.4007   50.912   1.7695   81.919   2.0757   71.339   1.2402 10.57947 2.417934 
1 1 1  -14   26   12 o  149.167   1.5850  221.015   3.3070  244.322   7.4250  202.297   5.9627  156.188   2.3770  142.146   2.0974 14.04173 3.170020 
1 1 1  -14   26   13 o  270.101   2.6163  731.006   9.9347  756.891   21.421  708.618   18.527  274.489   3.9020  265.714   3.4863 8.775208 5.232582 
1 1 1  -14   26   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   26   15 o   40.099   1.5489   15.898   0.7758   16.871   2.2118   15.372   1.1950   41.010   2.6967   39.188   1.5247 1.822510 3.097886 
1 1 1  -14   26   16 o  156.825   3.1205   0.0000   0.0000  ?   ?   247.127   9.7874  ?   ?   156.825   3.1205      ?      ? 
1 1 1  -14   26   17 o  114.996   1.6206  131.936   2.4163  129.770   3.8799  135.512   6.4051  113.826   1.7043  116.166   2.7569 -2.340820 3.241151 
1 1 1  -14   26   18 o  112.743   1.6015  127.647   2.4269  128.105   4.1073  126.984   5.9320  113.059   1.8164  112.426   2.6382 0.6330414 3.203038 
1 1 1  -14   26   19 o  105.723   1.6767  113.800   2.3255  119.605   3.8738  105.081   5.8184  109.239   1.7731  102.208   2.8463 7.031433 3.353429 
1 1 1  -14   26   20 o   65.210   1.2934   41.821   1.1176   38.818   1.8125   46.651   2.9153   62.249   1.4558   68.172   2.1382 -5.922943 2.586782 
1 1 1  -14   26   21 o   41.846   1.5926   18.443   0.8533   21.501   1.4500   14.070   2.0736   46.316   1.5653   37.376   2.7740 8.940357 3.185147 
1 1 1  -14   26   22 o   63.475   1.4234   39.777   1.2177   36.747   2.0214   44.369   3.0628   60.529   1.6698   66.421   2.3056 -5.891960 2.846710 
1 1 1  -14   26   23 o   76.614   1.5291   59.112   1.5796   59.591   2.6911   58.432   3.8246   77.061   1.7461   76.167   2.5107 0.8936539 3.058157 
1 1 1  -14   26   24 o   18.294   3.0934   3.3929   0.7412   2.7494   1.1766   4.4882   2.0029   16.124   3.7214   20.463   4.9424 -4.339275 6.186793 
1 1 1  -14   26   25 o   33.556   2.1819   11.673   0.8742   12.223   1.3363   10.632   2.5283   34.868   1.9163   32.244   3.9205 2.623737 4.363733 
1 1 1  -14   26   26 o   51.875   1.5819   27.620   1.0808   29.494   1.8217   24.886   2.6573   54.175   1.6813   49.576   2.6800 4.599159 3.163751 
1 1 1  -14   26   27 o   9.3904   2.9968  -0.6775   0.8004  -0.3226   1.2964  -1.2503   2.0920   8.6797   3.8286   10.101   4.6115 -1.421302 5.993670 
1 1 1  -14   26   28 o   49.563   1.9132   25.323   1.1749   26.167   1.8401   23.833   3.2502   50.956   1.8056   48.170   3.3737 2.786549 3.826447 
1 1 1  -14   26   29 o   25.402   3.1342   6.9114   0.9746   6.9059   1.5329   6.9212   2.6757   25.963   2.9521   24.841   5.5298 1.122143 6.268493 
1 1 1  -14   26   30 o   55.150   1.6006   30.688   1.2133   29.371   2.1074   32.474   2.8600   53.876   1.9558   56.425   2.5344 -2.549355 3.201261 
1 1 1  -14   26   31 o   18.631   3.5879   3.5547   0.8212   2.8938   1.1704   5.1087   2.7525   16.329   3.6730   20.933   6.1644 -4.603739 7.175715 
1 1 1  -14   26   32 o   22.333   3.5219   5.4910   0.9977   5.2285   1.5421   5.9720   2.8262   22.323   3.4542   22.343   6.1386 -0.2046967E-01 7.043705 
1 1 1  -14   26   33 o   16.887   3.1389   3.2674   0.7996   4.3377   1.4715   1.9937   1.7510   19.869   3.8401   13.906   4.9664 5.962939 6.277883 
1 1 1  -14   26   34 o   15.452   3.5373   2.1534   1.0771   4.0612   1.6312  -1.5544   3.1703   18.936   4.3892   11.968   5.5485 6.968152 7.074657 
1 1 1  -14   26   35 o   30.500   3.0475   9.5872   1.1204   7.9780   1.6343   13.096   3.5635   27.531   2.9681   33.470   5.3235 -5.938389 6.095038 
1 1 1  -14   26   36 o   24.292   3.8787   7.4337   1.1292   7.7875   1.6497   6.6662   3.5789   27.031   3.0515   21.554   7.1321 5.476900 7.757434 
1 1 1  -14   26   37 o   23.729   3.4078   6.3548   1.0116   5.3883   1.5544   8.1562   2.8969   22.238   3.4950   25.221   5.8513 -2.982906 6.815676 
1 1 1  -14   26   38 o   22.160   3.0822   5.8671   0.9061   6.6171   1.5913   4.8753   2.1043   24.708   3.2202   19.613   5.2565 5.094788 6.164461 
1 1 1  -14   27    1 o   86.328   2.0177   74.717   2.4588   72.118   5.0227   77.209   4.8169   84.851   2.9597   87.805   2.7430 -2.953911 4.035331 
1 1 1  -14   27    2 o   91.216   2.1003   83.124   2.6799   80.800   4.8968   85.933   5.9197   89.824   2.7257   92.609   3.1961 -2.784508 4.200571 
1 1 1  -14   27    3 f   72.015   2.0458   51.946   2.0836   51.969   4.1718   51.923   4.1626   72.031   2.8958   71.999   2.8907 0.3173065E-01 4.091687 
1 1 1  -14   27    4 o   68.231   2.0699   46.705   1.9914   48.547   3.8738   44.756   4.0980   69.623   2.7820   66.838   3.0656 2.784378 4.139752 
1 1 1  -14   27    5 o   89.431   2.0516   80.173   2.5743   80.962   4.8169   79.267   5.5296   89.915   2.6786   88.946   3.1084 0.9685593 4.103271 
1 1 1  -14   27    6 o   21.883   4.5208   4.8986   1.4888   4.2394   2.8754   5.6064   3.0874   20.537   6.3556   23.230   6.4308 -2.693106 9.041520 
1 1 1  -14   27    7 o  105.392   2.3786  111.340   3.5446  111.646   7.1700  111.040   7.0103  105.533   3.3971  105.251   3.3303 0.2813873 4.757176 
1 1 1  -14   27    8 o  237.204   3.8485  565.586   12.893  601.138   26.852  532.752   24.800  244.348   5.4947  230.060   5.3900 14.28862 7.696962 
1 1 1  -14   27    9 o  214.263   3.2338  460.256   13.858  460.256   13.858  ?   ?   214.263   3.2338  ?   ?       ?      ? 
1 1 1  -14   27   10 o   87.724   2.0101   77.036   3.5267   77.036   3.5267  ?   ?    87.724   2.0101  ?   ?       ?      ? 
1 1 1  -14   27   11 o   92.717   1.2617   86.646   1.5593   82.972   3.8308   89.168   2.6296   91.031   2.1041   94.403   1.3928 -3.371300 2.523303 
1 1 1  -14   27   12 o  170.854   1.8093  292.004   4.3312  298.878   9.4710  286.212   7.9810  172.677   2.7424  169.030   2.3608 3.646957 3.618597 
1 1 1  -14   27   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   27   14 o  112.021   1.5442  122.330   2.3447  146.986   5.9259  106.187   3.8799  121.077   2.4472  102.966   1.8841 18.11105 3.088425 
1 1 1  -14   27   15 o   20.563   2.6502   4.1182   0.6618   5.1702   1.9753   3.5881   0.9953   22.216   4.6009   18.910   2.6318 3.306316 5.300419 
1 1 1  -14   27   16 o   75.220   1.4447   56.395   1.5291   63.360   3.3147   50.430   2.8385   79.504   2.0846   70.936   2.0008 8.568001 2.889406 
1 1 1  -14   27   17 o  126.451   1.7654  161.217   2.9836  164.042   5.0319  157.102   7.3298  127.915   1.9669  124.986   2.9323 2.929619 3.530835 
1 1 1  -14   27   18 o   71.630   1.2195   52.371   1.1898   58.475   2.1504   44.811   2.6634   76.415   1.4071   66.845   1.9922 9.569244 2.439014 
1 1 1  -14   27   19 o   21.039   2.2481   4.3521   0.6394   3.8461   1.0568   5.1272   1.6189   19.553   2.7022   22.525   3.5937 -2.971542 4.496274 
1 1 1  -14   27   20 o   46.841   1.3827   22.600   0.8824   27.915   1.6927   16.813   1.8432   52.773   1.6037   40.909   2.2528 11.86386 2.765323 
1 1 1  -14   27   21 o   35.765   1.6343   12.821   0.7752   12.666   1.2810   13.059   1.9630   35.530   1.8028   36.000   2.7264 -0.4699478 3.268541 
1 1 1  -14   27   22 o  112.570   1.6416  129.436   2.4640  138.031   4.2179  117.359   5.9259  117.270   1.7983  107.869   2.7468 9.401169 3.283124 
1 1 1  -14   27   23 o   71.231   1.4742   50.096   1.4022   46.476   2.2979   55.763   3.5973   68.054   1.6882   74.408   2.4173 -6.353531 2.948466 
1 1 1  -14   27   24 o   50.452   1.5685   25.420   1.0510   24.607   1.7295   26.680   2.6788   49.498   1.7471   51.405   2.6055 -1.907589 3.137062 
1 1 1  -14   27   25 o   14.804   3.3018   2.1520   0.8249   3.0751   1.4377   0.9093   1.9354   16.962   4.2442   12.645   5.0592 4.316733 6.603643 
1 1 1  -14   27   26 o   17.137   2.6317   3.1688   0.7475   5.8522   1.3732  -0.0369   1.6404   24.005   2.8602   10.270   4.4184 13.73435 5.263380 
1 1 1  -14   27   27 o   32.679   2.4074   10.632   1.0598   9.1730   1.7357   12.921   2.7218   30.003   2.8925   35.355   3.8492 -5.352150 4.814877 
1 1 1  -14   27   28 o   69.848   1.5446   49.275   1.4802   48.436   2.5805   50.402   3.4714   69.274   1.8625   70.423   2.4647 -1.148331 3.089256 
1 1 1  -14   27   29 o   39.829   2.0397   15.232   1.0029   12.955   1.4868   19.953   3.0812   35.769   2.0784   43.890   3.5102 -8.121124 4.079338 
1 1 1  -14   27   30 o   31.640   2.7309   10.289   1.1141   9.6154   1.7603   11.449   3.0351   30.591   2.8770   32.688   4.6425 -2.096830 5.461743 
1 1 1  -14   27   31 o   23.864   3.6334   6.3761   1.0980   6.4328   1.7203   6.2761   3.0351   24.806   3.4676   22.923   6.3862 1.882645 7.266864 
1 1 1  -14   27   32 o   30.555   3.1461   10.764   0.9786   11.624   1.4193   8.8535   3.1519   33.771   2.1013   27.339   5.9310 6.431776 6.292202 
1 1 1  -14   27   33 o   17.102   4.0031   3.1817   1.0838   3.6803   1.5483   2.0183   3.6127   18.062   4.3347   16.142   6.7312 1.919569 8.006204 
1 1 1  -14   27   34 o   8.4167   2.9895  -2.1031   0.8058  -1.7664   1.0691  -3.1334   3.2717   5.8615   2.8533   10.972   5.2543 -5.110469 5.979043 
1 1 1  -14   27   35 o   38.854   2.8759   17.022   1.3287   18.066   2.0613   15.127   3.7386   41.719   2.4704   35.988   5.1943 5.731712 5.751853 
1 1 1  -14   27   36 o   17.710   4.4438   3.5439   1.1610   2.1135   1.6497   6.9427   3.9199   13.719   4.8285   21.702   7.4615 -7.982873 8.887554 
1 1 1  -14   27   37 o   26.430   4.0100   7.8693   1.1480   6.2792   1.5759   12.134   4.2271   24.063   3.2746   28.798   7.3209 -4.735085 8.019902 
1 1 1  -14   27   38 o   39.425   2.7955   17.660   1.5551   19.025   3.1304   16.312   3.0904   41.111   3.8072   37.739   4.0945 3.371895 5.591062 
1 1 1  -14   28    1 o  132.304   2.6244  175.378   4.9018  170.367   9.4065  180.830   10.236  130.343   3.6083  134.265   3.8118 -3.921326 5.248830 
1 1 1  -14   28    2 o  206.331   3.3708  427.812   9.8339  439.968   19.778  415.789   19.559  209.255   4.7257  203.407   4.8080 5.848343 6.741563 
1 1 1  -14   28    3 o   41.573   2.3885   17.098   1.3829   22.103   3.1273   13.130   2.4791   46.958   3.3299   36.189   3.4252 10.76852 4.777061 
1 1 1  -14   28    4 o   58.306   2.4344   33.943   1.9668   35.300   4.5066   32.892   3.4898   59.320   3.7986   57.293   3.0456 2.026928 4.868745 
1 1 1  -14   28    5 o   16.179   4.1254   2.0741   1.2014   0.9277   3.1519   2.7802   1.9415   15.655   6.3787   16.702   5.2333 -1.047071 8.250759 
1 1 1  -14   28    6 o  130.779   2.5230  171.947   4.6397  178.729   8.8719  164.512   9.7259  133.515   3.3224  128.043   3.7979 5.471542 5.046065 
1 1 1  -14   28    7 o  167.823   3.2276  283.103   7.6598  287.490   15.400  278.762   15.240  169.118   4.5530  166.527   4.5759 2.591141 6.455111 
1 1 1  -14   28    8 o   45.095   2.8632   20.447   1.8229   21.390   3.6004   19.480   3.6925   46.157   3.9002   44.033   4.1929 2.123543 5.726392 
1 1 1  -14   28    9 o   61.958   2.1320   38.437   2.6419   38.437   2.6419  ?   ?    61.958   2.1320  ?   ?       ?      ? 
1 1 1  -14   28   10 o   60.930   2.3394   37.187   2.8508   37.187   2.8508  ?   ?    60.930   2.3394  ?   ?       ?      ? 
1 1 1  -14   28   11 o   65.114   1.3750   40.455   0.9182   47.014   3.5051   38.127   1.2442   68.491   2.5588   61.736   1.0076 6.754795 2.750094 
1 1 1  -14   28   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   28   13 o   20.763   2.4072   5.4027   0.5456   2.0275   1.4561   7.4250   0.8724   14.293   4.5402   27.233   1.6018 -12.94016 4.814445 
1 1 1  -14   28   14 o   32.321   1.8122   10.895   0.7014   9.2252   1.9753   11.815   1.0875   30.292   3.2605   34.351   1.5829 -4.059444 3.624395 
1 1 1  -14   28   15 o   51.449   1.1500   26.544   0.8310   25.980   1.7695   27.043   1.5667   50.927   1.7372   51.970   1.5073 -1.042179 2.300020 
1 1 1  -14   28   16 o  108.116   1.5237  117.255   2.3221  117.148   4.8691  117.353   4.4390  108.052   2.2531  108.178   2.0517 -0.1259613 3.047314 
1 1 1  -14   28   17 o   86.770   1.3446   76.405   1.5950   82.228   2.8539   69.028   3.6157   90.599   1.5750   82.941   2.1797 7.657814 2.689203 
1 1 1  -14   28   18 o   35.237   1.4171   12.439   0.6847   12.334   1.1950   12.580   1.6036   35.079   1.7033   35.395   2.2653 -0.3160858 2.834198 
1 1 1  -14   28   19 o   44.132   1.4078   19.889   0.8563   24.742   1.6988   14.958   1.7265   49.676   1.7099   38.588   2.2370 11.08768 2.815684 
1 1 1  -14   28   20 o   25.846   1.9054   6.9166   0.6205   7.4588   1.0015   6.0334   1.6312   27.265   1.8366   24.426   3.3391 2.838192 3.810826 
1 1 1  -14   28   21 o   43.632   1.5157   19.679   0.8387   21.310   1.3640   17.074   2.1780   46.106   1.4792   41.158   2.6460 4.948193 3.031343 
1 1 1  -14   28   22 o   60.855   1.4976   37.509   1.1974   38.532   1.9814   35.945   3.0259   61.981   1.5984   59.729   2.5330 2.251862 2.995201 
1 1 1  -14   28   23 o   59.374   1.5544   35.126   1.2425   33.522   2.0767   37.515   3.0935   57.769   1.7974   60.980   2.5365 -3.210361 3.108768 
1 1 1  -14   28   24 o   14.116   2.5379   1.7932   0.6720   3.6587   1.0260  -1.7480   1.9476   19.022   2.6970   9.2096   4.3001 9.812575 5.075837 
1 1 1  -14   28   25 o   48.079   1.6770   23.992   1.0828   27.587   1.9415   19.458   2.4484   52.359   1.8540   43.799   2.7950 8.559135 3.354028 
1 1 1  -14   28   26 o   63.743   1.7350   40.712   1.4231   39.392   2.2579   42.962   3.8492   62.546   1.8050   64.939   2.9637 -2.393230 3.470094 
1 1 1  -14   28   27 o   44.688   2.0952   20.776   1.1899   21.925   1.9231   18.911   3.1212   46.581   2.0642   42.794   3.6467 3.786926 4.190409 
1 1 1  -14   28   28 o   46.133   1.8467   21.586   1.1078   21.240   1.7879   22.149   2.9123   45.842   1.9501   46.424   3.1366 -0.5823784 3.693349 
1 1 1  -14   28   29 o   29.520   3.1037   9.1372   1.0475   8.7122   1.5514   10.021   3.2256   29.194   2.6570   29.846   5.6100 -0.6525974 6.207410 
1 1 1  -14   28   30 o   39.279   2.2755   15.216   1.1510   12.933   1.7756   19.421   3.2717   35.574   2.4957   42.985   3.8056 -7.410786 4.550972 
1 1 1  -14   28   31 o   35.895   2.6340   13.275   1.1676   12.435   1.7756   14.887   3.4099   34.798   2.5513   36.992   4.6091 -2.193226 5.268064 
1 1 1  -14   28   32 o   12.583   3.7365   0.8106   1.0338   0.3809   1.6435   1.5391   2.7863   10.640   4.4937   14.526   5.9711 -3.886028 7.473054 
1 1 1  -14   28   33 o   8.2008   2.7788  -1.2083   0.7023  -0.9032   0.9984  -1.9323   2.3685   6.5191   3.0538   9.8825   4.6433 -3.363359 5.557557 
1 1 1  -14   28   34 o   22.116   3.6367   6.2868   1.0137   7.4312   1.4561   3.6649   3.3362   26.677   2.7291   17.554   6.7420 9.123466 7.273439 
1 1 1  -14   28   35 o   23.005   3.9395   5.6423   1.0725   3.4314   1.5114   11.044   3.6925   17.104   4.3953   28.907   6.5391 -11.80376 7.878947 
1 1 1  -14   28   36 o   13.080   3.7634   1.2810   0.9607   1.7480   1.2933  -0.0676   3.7355   12.588   4.2874   13.573   6.1864 -0.9847355 7.526814 
1 1 1  -14   28   37 o   16.696   4.4065   3.1693   1.0905   2.0122   1.4899   6.3283   4.0673   13.254   4.5960   20.139   7.5197 -6.885445 8.812998 
1 1 1  -14   29    1 o   62.782   2.1677   39.870   1.8995   45.085   3.6772   34.299   3.9291   67.082   2.7408   58.482   3.3592 8.599487 4.335487 
1 1 1  -14   29    2 o   45.680   2.4095   20.672   1.5284   23.307   3.5482   18.678   2.6849   48.195   3.6810   43.165   3.1101 5.030186 4.818955 
1 1 1  -14   29    3 o  151.420   2.8024  230.195   6.0001  235.951   12.076  224.511   11.925  153.305   3.9386  149.535   3.9875 3.770020 5.604713 
1 1 1  -14   29    4 o   85.099   2.0330   72.553   2.4378   82.296   5.0504   63.461   4.7124   90.626   2.7864   79.572   2.9611 11.05360 4.065975 
1 1 1  -14   29    5 o  122.321   2.5728  150.479   4.4314  169.055   8.9764  132.366   8.7521  129.814   3.4574  114.828   3.8110 14.98610 5.145589 
1 1 1  -14   29    6 o   66.533   2.3125   44.393   2.1751   44.117   4.2762   44.679   4.4267   66.325   3.2237   66.741   3.3164 -0.4156723 4.624973 
1 1 1  -14   29    7 o   32.251   3.9266   10.985   1.6937   14.061   3.2963   7.7353   3.4836   37.393   4.4076   27.109   6.4996 10.28333 7.853187 
1 1 1  -14   29    8 o  157.075   3.8792  247.861   12.187  247.861   12.187  ?   ?   157.075   3.8792  ?   ?       ?      ? 
1 1 1  -14   29    9 o   52.595   3.5687   27.780   3.7540   27.780   3.7540  ?   ?    52.595   3.5687  ?   ?       ?      ? 
1 1 1  -14   29   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   29   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   29   12 o   77.387   1.1009   60.514   1.1256   57.317   2.8047   62.656   1.8801   75.645   1.8539   79.129   1.1880 -3.483414 2.201843 
1 1 1  -14   29   13 o   66.733   1.3181   44.905   1.1495   43.331   2.9430   45.914   1.8862   65.740   2.2383   67.726   1.3925 -1.985451 2.636148 
1 1 1  -14   29   14 o   88.185   1.3750   76.582   1.6645   87.776   4.0243   68.687   2.8385   93.564   2.1506   82.807   1.7139 10.75661 2.750014 
1 1 1  -14   29   15 o   74.055   1.3117   54.014   1.3397   62.626   3.2010   47.816   2.3040   79.026   2.0253   69.084   1.6675 9.942795 2.623447 
1 1 1  -14   29   16 o   43.223   1.4918   18.901   0.8551   17.962   2.1166   19.538   1.4346   42.286   2.5027   44.160   1.6244 -1.873802 2.983671 
1 1 1  -14   29   17 o   34.128   1.3597   11.815   0.6457   13.944   1.2718   9.6184   1.3117   37.298   1.7049   30.958   2.1186 6.340082 2.719431 
1 1 1  -14   29   18 o   37.377   1.3687   13.704   0.6998   11.987   1.1796   16.208   1.7203   34.577   1.7058   40.177   2.1409 -5.599464 2.737422 
1 1 1  -14   29   19 o   29.891   1.6180   8.7868   0.6613   7.7291   1.1151   10.328   1.6251   27.746   2.0096   32.035   2.5364 -4.289404 3.235996 
1 1 1  -14   29   20 o   49.061   1.4368   23.496   0.9341   21.016   1.5022   27.574   2.4699   45.774   1.6409   52.348   2.3591 -6.574425 2.873662 
1 1 1  -14   29   21 o   41.486   1.4452   17.548   0.8199   19.243   1.4807   15.446   1.8371   43.795   1.6905   39.177   2.3445 4.617420 2.890455 
1 1 1  -14   29   22 o   43.451   1.6509   18.525   0.9415   16.874   1.5022   21.295   2.5221   40.986   1.8326   45.915   2.7465 -4.928677 3.301744 
1 1 1  -14   29   23 o   28.059   2.0928   7.5325   0.7863   5.5542   1.2564   10.841   2.1012   23.443   2.6798   32.676   3.2153 -9.233427 4.185610 
1 1 1  -14   29   24 o   42.962   1.6761   18.670   0.9676   18.819   1.6404   18.457   2.3593   43.246   1.8967   42.678   2.7641 0.5677681 3.352237 
1 1 1  -14   29   25 o   22.035   2.9975   4.7780   0.8717   3.2594   1.3824   7.3697   2.3593   17.439   4.0395   26.630   4.4298 -9.190201 5.995082 
1 1 1  -14   29   26 o   39.453   2.0552   16.001   0.9874   16.300   1.5176   15.443   2.8262   40.206   1.8872   38.700   3.6515 1.506786 4.110362 
1 1 1  -14   29   27 o   24.256   3.0497   6.3637   0.9079   6.5864   1.4408   5.9843   2.4545   25.382   2.8382   23.131   5.3989 2.251413 6.099486 
1 1 1  -14   29   28 o   37.977   2.1663   14.489   1.0589   13.486   1.6650   16.242   2.9092   36.442   2.2845   39.512   3.6814 -3.070686 4.332603 
1 1 1  -14   29   29 o   21.596   3.4595   5.1574   0.9240   5.2961   1.3885   4.8814   2.7617   22.658   3.0641   20.534   6.2036 2.124189 6.919068 
1 1 1  -14   29   30 o   20.729   3.4178   5.2247   0.9430   6.5802   1.4039   2.4515   2.8723   25.281   2.7766   16.177   6.2463 9.104172 6.835634 
1 1 1  -14   29   31 o   37.737   2.3606   14.215   1.1899   11.191   1.9016   19.271   3.1795   32.856   2.8938   42.618   3.7303 -9.761879 4.721154 
1 1 1  -14   29   32 o   37.439   2.7160   14.761   1.3014   14.048   2.0552   15.993   3.5482   36.805   2.7920   38.074   4.6596 -1.268803 5.432000 
1 1 1  -14   29   33 o   12.336   3.7529   0.7056   0.9969   0.8049   1.4223   0.4731   3.3331   10.774   4.3261   13.898   6.1337 -3.124037 7.505792 
1 1 1  -14   29   34 o   13.636   3.8161   1.4723   1.0634   2.1780   1.5421  -0.0952   3.4253   13.934   4.6817   13.339   6.0275 0.5958586 7.632114 
1 1 1  -14   29   35 o   10.986   3.6486  -0.1729   0.8514  -0.5622   1.0998   1.1612   3.7693   7.3217   3.3430   14.650   6.4865 -7.327790 7.297265 
1 1 1  -14   29   36 o   16.803   4.1374   3.4678   1.1296   3.5205   1.6282   3.3485   3.6895   17.052   4.6479   16.554   6.8462 0.4984093 8.274846 
1 1 1  -14   29   37 o   16.542   4.1232   3.4717   1.2410   4.0950   1.9231   2.3378   3.4990   17.978   5.1077   15.106   6.4742 2.872278 8.246497 
1 1 1  -14   30    1 o  113.005   2.2796  127.972   3.6383  124.161   7.0134  132.081   7.5602  111.266   3.1516  114.744   3.2944 -3.478294 4.559123 
1 1 1  -14   30    2 o  153.564   2.7703  236.534   5.9857  275.208   12.577  201.412   11.422  165.545   3.7986  141.583   4.0336 23.96156 5.540670 
1 1 1  -14   30    3 o  132.641   2.5630  175.375   4.7602  161.670   8.6292  192.236   10.617  126.933   3.3991  138.349   3.8370 -11.41570 5.126061 
1 1 1  -14   30    4 o   38.244   5.1490   0.0000   0.0000  ?   ?    14.743   3.9383  ?   ?    38.244   5.1490      ?      ? 
1 1 1  -14   30    5 o   65.152   2.3717   42.724   2.1663   44.418   4.0858   40.811   4.6111   66.549   3.0697   63.754   3.6163 2.795017 4.743475 
1 1 1  -14   30    6 o   84.449   2.8908   71.676   3.4491   72.831   7.1086   70.588   6.7000   85.099   4.1767   83.798   3.9977 1.300476 5.781545 
1 1 1  -14   30    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   30    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   30    9 o   67.303   1.8395   45.364   2.4760   45.364   2.4760  ?   ?    67.303   1.8395  ?   ?       ?      ? 
1 1 1  -14   30   10 o   57.156   2.1257   32.738   2.4299   32.738   2.4299  ?   ?    57.156   2.1257  ?   ?       ?      ? 
1 1 1  -14   30   11 o   88.830   2.1441   79.092   3.8093   79.092   3.8093  ?   ?    88.830   2.1441  ?   ?       ?      ? 
1 1 1  -14   30   12 o   33.567   2.9469   11.320   1.9784   11.320   1.9784  ?   ?    33.567   2.9469  ?   ?       ?      ? 
1 1 1  -14   30   13 o   80.633   1.1865   62.832   1.2344   74.732   3.4468   56.193   1.9231   86.342   1.9960   74.924   1.2833 11.41817 2.372972 
1 1 1  -14   30   14 o   58.831   1.2234   33.744   0.9530   39.279   2.5190   30.376   1.5329   62.584   2.0125   55.077   1.3916 7.507137 2.446798 
1 1 1  -14   30   15 o   12.276   3.1008   1.2382   0.6113   0.8540   1.9784   1.4100   0.8847   12.798   5.1172   11.754   3.5033 1.044498 6.201546 
1 1 1  -14   30   16 o   49.492   1.4543   23.529   0.9395   29.362   2.5989   20.226   1.4715   54.059   2.4038   44.924   1.6377 9.135246 2.908649 
1 1 1  -14   30   17 o   62.657   1.6432   39.498   1.4511   38.335   3.0136   40.578   2.7986   61.751   2.4402   63.563   2.2014 -1.811977 3.286449 
1 1 1  -14   30   18 o   13.120   2.5148   1.5210   0.6068  -0.5130   1.3056   3.2870   1.1336   8.4864   3.7820   17.754   3.3156 -9.267393 5.029580 
1 1 1  -14   30   19 o   55.451   1.3876   31.596   1.0322   35.270   1.8186   26.776   2.3869   59.311   1.5331   51.591   2.3133 7.719120 2.775232 
1 1 1  -14   30   20 o   29.596   1.7546   8.8142   0.7077   8.7767   1.2227   8.8658   1.6804   29.553   2.0686   29.639   2.8347 -0.8605576E-01 3.509248 
1 1 1  -14   30   21 o   68.106   1.4792   46.293   1.3328   44.971   2.1842   48.362   3.4191   66.944   1.6314   69.268   2.4681 -2.323746 2.958484 
1 1 1  -14   30   22 o   60.414   1.2765   36.743   1.0581   37.183   1.8616   36.164   2.4515   60.875   1.5291   59.954   2.0444 0.9206657 2.552994 
1 1 1  -14   30   23 o   60.284   1.5078   36.911   1.1877   37.948   1.9538   35.303   3.0290   61.473   1.5891   59.094   2.5628 2.378761 3.015547 
1 1 1  -14   30   24 o   12.570   2.9584   0.9348   0.7789   2.6665   1.2564  -1.8893   2.0490   15.787   3.9782   9.3522   4.3799 6.435088 5.916875 
1 1 1  -14   30   25 o   30.841   2.3088   9.6154   0.9585   9.0501   1.5974   10.463   2.3962   29.842   2.6765   31.840   3.7628 -1.998039 4.617583 
1 1 1  -14   30   26 o   41.694   1.8605   17.322   0.9951   16.229   1.5606   19.246   2.7464   40.087   1.9465   43.302   3.1712 -3.215454 3.720907 
1 1 1  -14   30   27 o   39.822   2.2108   16.266   1.1290   16.171   1.8033   16.426   3.0198   39.924   2.2584   39.719   3.8014 0.2047920 4.421635 
1 1 1  -14   30   28 o   10.807   3.3554  -0.8249   0.8940  -2.2088   1.3732   1.7572   2.5620   6.7293   3.2626   14.885   5.8643 -8.155794 6.710732 
1 1 1  -14   30   29 o   23.148   3.4004   5.8577   0.8569   5.8122   1.2073   5.9689   2.9522   23.834   2.5327   22.462   6.3115 1.372007 6.800731 
1 1 1  -14   30   30 o   10.741   3.4707  -1.2109   0.8250  -2.4545   1.1274   2.1811   3.0751   5.5674   2.7514   15.914   6.3729 -10.34678 6.941465 
1 1 1  -14   30   31 o   12.306   3.7797   0.4962   1.0309   0.2304   1.5145   1.0629   3.2287   10.045   4.2808   14.568   6.2305 -4.522424 7.559424 
1 1 1  -14   30   32 o   14.469   3.7723   2.0282   1.0540   2.7863   1.8371   1.0076   2.4730   15.684   5.1098   13.254   5.5506 2.430349 7.544505 
1 1 1  -14   30   33 o   20.962   4.4469   5.1703   1.2499   3.8769   1.8432   7.8950   3.8830   18.080   4.9530   23.844   7.3870 -5.764088 8.893776 
1 1 1  -14   30   34 f   31.013   3.4372   10.984   1.3015   10.257   2.0306   12.282   3.6250   30.899   3.2858   31.127   6.0384 -0.2277679 6.874477 
1 1 1  -14   30   35 o   9.8685   3.3429  -1.6758   1.1192  -1.1151   1.6589  -2.8385   3.4406   8.5161   3.9732   11.221   5.3771 -2.704939 6.685781 
1 1 1  -14   30   36 o   15.288   3.6861   1.8550   1.2691   4.4851   1.8524  -3.8676   4.0305   19.126   4.8370   11.451   5.5635 7.674784 7.372212 
1 1 1  -14   31    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   31    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   31    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   31    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   31    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   31    6 o   80.321   2.4255   65.023   2.7432   69.360   5.3576   60.472   5.6218   83.097   3.2237   77.545   3.6248 5.551735 4.850919 
1 1 1  -14   31    7 o  104.184   2.3998  109.665   3.5099  120.471   6.8506   98.310   7.1977  109.515   3.1277   98.853   3.6406 10.66241 4.799621 
1 1 1  -14   31    8 o   43.191   2.3045   18.702   1.9907   18.702   1.9907  ?   ?    43.191   2.3045  ?   ?       ?      ? 
1 1 1  -14   31    9 o  121.640   2.5343  148.445   6.1655  148.445   6.1655  ?   ?   121.640   2.5343  ?   ?       ?      ? 
1 1 1  -14   31   10 o  125.231   2.2813  157.265   5.7139  157.265   5.7139  ?   ?   125.231   2.2813  ?   ?       ?      ? 
1 1 1  -14   31   11 o   35.809   2.8525   12.884   2.0429   12.884   2.0429  ?   ?    35.809   2.8525  ?   ?       ?      ? 
1 1 1  -14   31   12 o   56.803   1.9605   32.348   2.2272   32.348   2.2272  ?   ?    56.803   1.9605  ?   ?       ?      ? 
1 1 1  -14   31   13 o   17.456   2.6296   2.6923   0.3638   3.9844   1.9845   2.4023   0.4454   19.425   5.0588   15.488   1.4380 3.936745 5.259234 
1 1 1  -14   31   14 o   35.597   1.3903   12.523   0.6152   13.351   1.7695   12.082   0.9431   36.458   2.4267   34.735   1.3576 1.722851 2.780628 
1 1 1  -14   31   15 o   34.399   1.7913   11.247   0.7451   14.027   2.3378   9.9471   1.0936   37.299   3.1338   31.499   1.7360 5.799765 3.582534 
1 1 1  -14   31   16 o   33.807   1.5171   11.383   0.7065   12.184   1.6620   10.792   1.2288   34.815   2.3868   32.799   1.8732 2.016094 3.034144 
1 1 1  -14   31   17 o   32.199   1.7445   10.326   0.7604   11.050   1.8708   9.8304   1.2810   33.110   2.8252   31.288   2.0471 1.821764 3.488929 
1 1 1  -14   31   18 o   81.421   1.4674   67.281   1.5905   70.100   2.6911   63.206   3.8891   83.605   1.6094   79.237   2.4541 4.368340 2.934781 
1 1 1  -14   31   19 o   63.458   1.4505   39.827   1.2247   37.383   2.0029   43.672   3.1519   61.048   1.6405   65.869   2.3925 -4.820965 2.900935 
1 1 1  -14   31   20 o   46.216   1.5446   21.622   0.9614   22.244   1.6466   20.748   2.3101   47.071   1.7490   45.361   2.5464 1.710094 3.089218 
1 1 1  -14   31   21 o   14.560   3.1095   2.0312   0.6922   1.0906   1.1581   3.4283   1.7203   11.214   4.0356   17.907   4.7318 -6.692827 6.218995 
1 1 1  -14   31   22 o   80.319   1.5382   65.295   1.6650   66.690   2.8477   63.332   4.0090   81.464   1.7479   79.174   2.5317 2.289970 3.076487 
1 1 1  -14   31   23 o   47.165   1.7022   22.528   1.0527   22.674   1.7265   22.300   2.6972   47.471   1.8185   46.860   2.8780 0.6109123 3.404334 
1 1 1  -14   31   24 o   13.419   3.4257   1.5821   0.7533   1.5268   1.1305   1.6927   2.2579   12.307   4.0084   14.532   5.5565 -2.224507 6.851483 
1 1 1  -14   31   25 o   15.342   3.6854   2.1503   0.8993   1.1366   1.4162   3.9137   2.4637   11.794   4.4305   18.891   5.8905 -7.097340 7.370717 
1 1 1  -14   31   26 o   52.792   1.7035   28.991   1.1470   31.089   1.8708   25.667   2.9645   55.536   1.6844   50.048   2.9616 5.487579 3.407081 
1 1 1  -14   31   27 o   12.010   3.2853   0.7056   0.8673   1.8586   1.3978  -1.1796   2.2856   13.437   4.4572   10.582   4.8276 2.855031 6.570531 
1 1 1  -14   31   28 o   11.931   3.3553   0.4149   0.9367   1.8217   1.4776  -2.0214   2.5590   13.390   4.5827   10.471   4.9022 2.919268 6.710653 
1 1 1  -14   31   29 o   22.061   3.7246   5.4561   1.0003   5.4743   1.4531   5.4159   3.2102   22.944   3.1665   21.179   6.7426 1.765560 7.449151 
1 1 1  -14   31   30 o   17.929   3.4664   3.6368   0.9617   4.8599   1.3793   0.8202   3.1764   21.556   3.1993   14.302   6.1505 7.254045 6.932878 
1 1 1  -14   31   31 o   13.602   3.9114   1.3650   1.0438   1.0291   1.5729   2.0275   3.1027   11.631   4.5908   15.573   6.3342 -3.941536 7.822889 
1 1 1  -14   31   32 o   24.275   3.7748   6.4340   1.0379   5.5388   1.4623   8.6231   3.5758   22.884   3.1949   25.665   6.8402 -2.780476 7.549587 
1 1 1  -14   31   33 o   28.358   3.7571   10.370   1.1217   11.744   1.6282   7.3267   3.6065   33.661   2.4185   23.055   7.1144 10.60575 7.514254 
1 1 1  -14   31   34 o   13.790   3.6804   0.8920   1.2393   3.4621   1.9200  -3.7878   3.4959   16.808   5.1918   10.773   5.2179 6.034553 7.360824 
1 1 1  -14   31   35 o   10.833   3.5775  -0.7299   1.1573  -0.2365   1.6773  -1.8278   3.7325   9.5221   4.2639   12.144   5.7457 -2.622245 7.154969 
1 1 1  -14   31   36 o   28.088   3.9732   9.7248   1.3158   8.9672   1.9630   11.265   3.9905   28.559   3.4367   27.617   7.1649 0.9424248 7.946479 
1 1 1  -14   32    1 o  223.583   3.5544  505.855   11.227  507.552   21.913  504.072   23.025  224.037   4.8904  223.128   5.1595 0.9092865 7.108893 
1 1 1  -14   32    2 f   74.432   2.2135   56.844   2.2465   65.252   4.1288   46.808   4.9275   80.655   2.5595   68.208   3.6121 12.44701 4.427002 
1 1 1  -14   32    3 o   96.886   2.5036   95.005   3.3928  102.728   6.4604   86.464   7.1455  101.111   3.1947   92.661   3.8557 8.449829 5.007262 
1 1 1  -14   32    4 o   96.038   2.3868   92.751   3.2359   93.097   6.2638   92.381   6.6939   96.242   3.2542   95.834   3.4924 0.4075546 4.773557 
1 1 1  -14   32    5 o   14.931   4.3446   0.6697   1.4899  -0.0891   2.9798   1.4285   2.9798   13.960   5.9786   15.903   6.3056 -1.943133 8.689289 
1 1 1  -14   32    6 o   16.727   3.3749   2.6299   0.9795   4.7954   1.8371   0.1567   2.0982   21.400   4.4408   12.053   5.0832 9.346745 6.749780 
1 1 1  -14   32    7 o   49.800   2.6533   25.082   1.8559   26.797   3.5758   23.230   3.8584   51.604   3.4646   47.996   4.0195 3.608452 5.306639 
1 1 1  -14   32    8 o   76.748   1.9953   59.032   3.0628   59.032   3.0628  ?   ?    76.748   1.9953  ?   ?       ?      ? 
1 1 1  -14   32    9 o   12.693   4.0270   1.6005   1.1459   1.6005   1.1459  ?   ?    12.693   4.0270  ?   ?       ?      ? 
1 1 1  -14   32   10 o   77.665   1.9896   60.475   3.0904   60.475   3.0904  ?   ?    77.665   1.9896  ?   ?       ?      ? 
1 1 1  -14   32   11 f   81.628   1.9814   66.816   3.2348   66.816   3.2348  ?   ?    81.628   1.9814  ?   ?       ?      ? 
1 1 1  -14   32   12 o   60.195   2.1536   36.357   2.5928   36.357   2.5928  ?   ?    60.195   2.1536  ?   ?       ?      ? 
1 1 1  -14   32   13 o   24.151   3.6824   5.8952   1.7787   5.8952   1.7787  ?   ?    24.151   3.6824  ?   ?       ?      ? 
1 1 1  -14   32   14 o   55.154   1.2533   30.157   0.8551   31.678   2.4668   29.350   1.3087   56.167   2.1960   54.141   1.2086 2.025211 2.506588 
1 1 1  -14   32   15 o   22.301   2.0575   4.4316   0.5800   7.9657   1.7940   2.7433   0.8571   28.091   3.1933   16.511   2.5954 11.57956 4.115027 
1 1 1  -14   32   16 o   14.222   2.9492   2.0589   0.6081   2.2548   1.5268   1.9292   1.0107   14.879   4.6366   13.566   3.6461 1.312778 5.898479 
1 1 1  -14   32   17 o   53.825   1.3517   29.138   1.0217   28.364   2.1719   29.826   1.9292   53.133   2.0438   54.517   1.7694 -1.384357 2.703315 
1 1 1  -14   32   18 o   79.877   1.3888   63.058   1.4533   59.627   2.3347   68.714   3.8492   77.117   1.5137   82.637   2.3290 -5.519760 2.777693 
1 1 1  -14   32   19 o   12.122   2.8258   1.4075   0.5533   1.6036   0.9093   1.1028   1.4131   12.399   3.5089   11.845   4.4305 0.5542488 5.651682 
1 1 1  -14   32   20 o   41.362   1.6413   16.735   0.8905   15.059   1.4162   19.575   2.3992   38.713   1.8291   44.010   2.7258 -5.296810 3.282581 
1 1 1  -14   32   21 o   60.084   1.5317   36.176   1.2138   35.475   1.9876   37.276   3.1181   59.430   1.6722   60.738   2.5668 -1.307919 3.063484 
1 1 1  -14   32   22 o   33.476   2.2496   12.289   0.8673   14.140   1.3486   8.9518   2.4299   37.492   1.7985   29.460   4.1241 8.031614 4.499229 
1 1 1  -14   32   23 o   19.521   3.1817   3.9533   0.8249   3.0781   1.3517   5.3238   2.1166   16.927   4.0425   22.115   4.9145 -5.188156 6.363477 
1 1 1  -14   32   24 o   30.519   2.2158   9.6735   0.8229   10.009   1.2718   9.0593   2.3316   31.483   2.0198   29.555   3.9446 1.928537 4.431652 
1 1 1  -14   32   25 f   11.957   3.4979   0.6745   0.8838   0.6943   1.3763   0.6390   2.4699   10.711   4.2732   13.203   5.5390 -2.492056 6.995737 
1 1 1  -14   32   26 o   10.643   3.4047  -0.3868   0.8829   0.0061   1.2380  -1.3640   3.0781   8.9514   3.8443   12.335   5.6204 -3.383453 6.809385 
1 1 1  -14   32   27 o   58.968   1.8329   35.505   1.4096   35.340   2.2917   35.767   3.6618   59.077   1.9396   58.860   3.1106 0.2169266 3.665800 
1 1 1  -14   32   28 o   54.313   1.9283   30.244   1.3442   30.007   2.1473   30.640   3.5942   54.381   1.9743   54.244   3.3130 0.1371994 3.856688 
1 1 1  -14   32   29 o   22.447   3.6106   5.4414   0.9981   4.5988   1.4961   7.1301   2.9983   20.546   3.7824   24.348   6.1514 -3.801369 7.221294 
1 1 1  -14   32   30 o   11.280   3.5750  -0.0492   0.9767   0.1536   1.4008  -0.5161   3.2256   9.5888   4.1026   12.970   5.8558 -3.381711 7.149974 
1 1 1  -14   32   31 o   14.734   3.9767   1.7939   1.1876   2.8631   1.7633  -0.4116   3.6372   15.807   4.9936   13.662   6.1903 2.145390 7.953401 
1 1 1  -14   32   32 o   21.376   4.2892   5.4176   1.2215   4.3100   1.8432   7.5940   3.6219   19.122   4.8183   23.631   7.0973 -4.509268 8.578335 
1 1 1  -14   32   33 o   14.584   3.8845   1.7588   1.2469   3.4468   1.9016  -1.4561   3.6219   16.781   5.1635   12.386   5.8048 4.394454 7.769019 
1 1 1  -14   32   34 o   35.584   3.1409   13.719   1.3874   11.873   2.0920   17.354   4.1195   33.308   3.1404   37.860   5.4405 -4.551781 6.281789 
1 1 1  -14   32   35 f   11.447   3.5789   0.4609   0.9726   0.6236   1.3947   0.0860   3.2133   10.134   4.2014   12.760   5.7951 -2.625873 7.157821 
1 1 1  -14   33    1 o  104.558   2.3382  110.278   3.4357  127.086   6.9980   94.068   6.7492  112.442   3.1118   96.674   3.4907 15.76741 4.676371 
1 1 1  -14   33    2 o  109.963   2.5326  121.951   3.9155  125.261   7.4465  118.281   8.2575  111.588   3.3366  108.337   3.8110 3.251015 5.065261 
1 1 1  -14   33    3 o   34.114   2.8131   11.865   1.3359   13.686   2.5958   9.9348   2.7525   36.871   3.5201   31.357   4.3890 5.514118 5.626215 
1 1 1  -14   33    4 o   71.482   2.4566   51.132   2.4702   58.337   5.3576   44.968   4.5834   76.121   3.5191   66.843   3.4285 9.277733 4.913130 
1 1 1  -14   33    5 o  121.173   2.5196  147.965   4.3099  160.653   8.7460  135.638   8.4971  126.322   3.4618  116.024   3.6618 10.29710 5.039117 
1 1 1  -14   33    6 o   64.713   2.0939   42.213   1.9049   44.249   3.6526   39.994   3.9813   66.371   2.7517   63.055   3.1570 3.316174 4.187894 
1 1 1  -14   33    7 o   96.841   2.3457   94.635   3.2011   99.579   6.2392   89.426   6.5741   99.479   3.1359   94.202   3.4893 5.277191 4.691437 
1 1 1  -14   33    8 o   89.445   2.0968   80.244   3.7509   80.244   3.7509  ?   ?    89.445   2.0968  ?   ?       ?      ? 
1 1 1  -14   33    9 o   74.499   1.9855   55.655   2.9583   55.655   2.9583  ?   ?    74.499   1.9855  ?   ?       ?      ? 
1 1 1  -14   33   10 o   38.657   2.6264   15.019   2.0306   15.019   2.0306  ?   ?    38.657   2.6264  ?   ?       ?      ? 
1 1 1  -14   33   11 o   21.638   4.2620   4.9060   1.7787   4.9060   1.7787  ?   ?    21.638   4.2620  ?   ?       ?      ? 
1 1 1  -14   33   12 o   70.392   2.0380   49.723   2.8692   49.723   2.8692  ?   ?    70.392   2.0380  ?   ?       ?      ? 
1 1 1  -14   33   13 o   97.212   2.1757   94.903   4.2301   94.903   4.2301  ?   ?    97.212   2.1757  ?   ?       ?      ? 
1 1 1  -14   33   14 o   18.857   5.3281   3.7540   2.0982   3.7540   2.0982  ?   ?    18.857   5.3281  ?   ?       ?      ? 
1 1 1  -14   33   15 o   41.039   1.3948   16.590   0.7300   18.162   2.0306   15.707   1.1397   42.489   2.3895   39.589   1.4394 2.899910 2.789605 
1 1 1  -14   33   16 o   59.938   1.3936   34.847   1.1064   42.265   2.9522   30.400   1.7695   64.820   2.2772   55.056   1.6070 9.764545 2.787120 
1 1 1  -14   33   17 o   59.387   1.4655   34.072   1.1573   42.615   3.0843   28.941   1.8524   65.069   2.3700   53.705   1.7246 11.36420 2.931088 
1 1 1  -14   33   18 f   44.955   1.7522   20.273   1.1032   19.191   2.0122   21.587   2.4422   43.657   2.3045   46.252   2.6401 -2.595757 3.504438 
1 1 1  -14   33   19 o   28.543   2.0176   8.9024   0.6921   10.669   1.1305   6.1133   1.7848   32.593   1.7342   24.493   3.6435 8.100147 4.035199 
1 1 1  -14   33   20 o   12.211   2.9950   0.5326   0.7002  -1.1182   1.1213   3.2778   1.8647   6.8894   3.2289   17.534   5.0453 -10.64415 5.990025 
1 1 1  -14   33   21 o   11.018   3.1691   0.5752   0.7344   0.7465   1.1735   0.2888   1.9630   10.352   3.9935   11.685   4.9218 -1.333344 6.338156 
1 1 1  -14   33   22 o   41.618   1.7743   16.882   0.9605   14.822   1.5053   20.515   2.6542   38.347   1.9627   44.890   2.9564 -6.542065 3.548560 
1 1 1  -14   33   23 o   36.490   1.9593   13.629   0.8445   13.778   1.2657   13.329   2.5375   36.992   1.7107   35.989   3.5254 1.003212 3.918530 
1 1 1  -14   33   24 o   34.368   2.3855   12.859   0.9585   14.359   1.4868   10.138   2.6972   37.691   1.9724   31.044   4.3442 6.647524 4.770981 
1 1 1  -14   33   25 o   26.322   2.7046   6.8567   0.8858   5.9781   1.3302   8.6077   2.6511   24.186   2.7498   28.457   4.6581 -4.270660 5.409247 
1 1 1  -14   33   26 o   22.311   3.5329   6.0398   0.9833   7.3697   1.4531   3.2563   3.0413   26.828   2.7081   17.794   6.5262 9.034258 7.065796 
1 1 1  -14   33   27 o   45.530   1.9676   21.629   1.1730   22.865   1.9599   19.787   2.9215   47.453   2.0651   43.606   3.3498 3.846367 3.935241 
1 1 1  -14   33   28 o   28.945   3.4559   9.9066   1.0455   10.903   1.5299   7.7568   3.3024   32.646   2.3431   25.244   6.5026 7.402088 6.911888 
1 1 1  -14   33   29 o   13.078   3.3538   0.7780   0.9830   2.7617   1.4469  -3.4253   3.0659   15.659   4.4246   10.497   5.0412 5.162026 6.707521 
1 1 1  -14   33   30 o   25.782   4.1523   8.1067   1.2601   8.5954   1.8094   6.9857   4.1503   28.639   3.1590   22.925   7.6803 5.714199 8.304617 
1 1 1  -14   33   31 o   12.461   3.9065   0.3141   1.2012   0.6021   1.7664  -0.2980   3.7540   11.160   4.6832   13.762   6.2538 -2.602230 7.812961 
1 1 1  -14   33   32 o   29.552   3.3766   9.9293   1.0728   9.7075   1.5514   10.426   3.4775   30.532   2.5406   28.572   6.2571 1.960241 6.753176 
1 1 1  -14   33   33 o   18.022   3.8730   3.8554   1.2934   5.8798   2.0091   0.1966   3.6311   22.350   4.6487   13.694   6.1961 8.656339 7.746053 
1 1 1  -14   33   34 o   11.460   3.7394  -0.0405   1.0527  -0.5345   1.4715   1.2012   3.6987   8.5650   3.8982   14.356   6.3825 -5.790851 7.478837 
1 1 1  -14   33   35 o   17.079   4.5667   3.7623   1.3314   2.7402   1.9722   5.8859   4.0980   14.907   5.2761   19.252   7.4553 -4.344453 9.133396 
1 1 1  -14   34    1 o   50.401   2.4660   25.659   1.7502   26.696   3.3761   24.542   3.6342   51.484   3.2788   49.318   3.6844 2.166092 4.932057 
1 1 1  -14   34    2 o  157.110   3.0540  249.753   6.7815  262.886   13.892  237.226   13.250  161.147   4.3102  153.072   4.3279 8.074356 6.108057 
1 1 1  -14   34    3 o   69.193   2.2712   48.218   2.2218   49.370   4.4329   47.060   4.4544   70.029   3.1650   68.357   3.2582 1.671654 4.542385 
1 1 1  -14   34    4 o   86.067   2.3550   74.700   2.8624   72.084   5.8184   77.233   5.6340   84.561   3.4403   87.573   3.2168 -3.012039 4.709932 
1 1 1  -14   34    5 o   37.145   3.1087   14.007   1.6250   14.451   3.1119   13.523   3.4007   37.791   4.1173   36.498   4.6587 1.292992 6.217374 
1 1 1  -14   34    6 o   30.132   3.5270   9.3000   1.4261   8.7859   2.4791   9.9963   3.3577   29.456   4.2081   30.807   5.6612 -1.350864 7.053902 
1 1 1  -14   34    7 o   25.633   6.2105   7.0164   3.1549   7.0164   3.1549  ?   ?    25.633   6.2105  ?   ?       ?      ? 
1 1 1  -14   34    8 o   55.676   2.2071   31.110   2.4576   31.110   2.4576  ?   ?    55.676   2.2071  ?   ?       ?      ? 
1 1 1  -14   34    9 o   78.907   2.0692   62.472   3.2655   62.472   3.2655  ?   ?    78.907   2.0692  ?   ?       ?      ? 
1 1 1  -14   34   10 o   65.218   1.7687   42.645   2.3071   42.645   2.3071  ?   ?    65.218   1.7687  ?   ?       ?      ? 
1 1 1  -14   34   11 o   69.212   2.1105   48.092   2.9215   48.092   2.9215  ?   ?    69.212   2.1105  ?   ?       ?      ? 
1 1 1  -14   34   12 f   95.857   2.3315   92.353   4.4698   92.353   4.4698  ?   ?    95.857   2.3315  ?   ?       ?      ? 
1 1 1  -14   34   13 o   34.008   3.2158   11.686   2.1873   11.686   2.1873  ?   ?    34.008   3.2158  ?   ?       ?      ? 
1 1 1  -14   34   14 o   81.630   2.1507   66.973   3.5113   66.973   3.5113  ?   ?    81.630   2.1507  ?   ?       ?      ? 
1 1 1  -14   34   15 o   20.722   1.7760   3.7445   0.4453   6.5587   1.5022   2.5590   0.6328   25.484   2.9474   15.961   1.9824 9.522876 3.552040 
1 1 1  -14   34   16 o   47.518   1.4499   22.167   0.8898   24.874   2.4392   20.613   1.4008   49.698   2.4540   45.338   1.5449 4.359749 2.899792 
1 1 1  -14   34   17 o   49.648   1.4023   24.658   0.9617   25.743   2.2272   23.833   1.6927   50.575   2.2019   48.721   1.7371 1.854126 2.804606 
1 1 1  -14   34   18 o   40.532   1.7062   15.786   0.9313   21.630   2.4422   12.184   1.5053   46.276   2.6388   34.788   2.1635 11.48833 3.412337 
1 1 1  -14   34   19 o   23.698   2.0853   5.4536   0.6398   4.7370   0.9953   6.7430   1.7910   21.674   2.2961   25.721   3.4815 -4.046925 4.170507 
1 1 1  -14   34   20 o   37.954   1.8165   13.983   0.8771   12.399   1.3455   16.948   2.5190   35.094   1.9171   40.814   3.0860 -5.720181 3.632977 
1 1 1  -14   34   21 o   36.772   1.9692   13.654   0.9332   13.400   1.4899   14.079   2.4975   36.450   2.0438   37.094   3.3665 -0.6432915 3.938324 
1 1 1  -14   34   22 o   16.202   3.5046   2.7601   0.8982   3.4038   1.4930   1.7879   2.2548   17.738   4.2564   14.666   5.5688 3.071955 7.009171 
1 1 1  -14   34   23 o   56.680   1.7144   32.236   1.2095   31.254   1.8616   34.056   3.4529   55.696   1.6712   57.664   2.9940 -1.968132 3.428846 
1 1 1  -14   34   24 o   34.307   2.0432   11.659   0.9281   10.224   1.4868   14.042   2.4699   31.727   2.3432   36.888   3.3479 -5.160753 4.086411 
1 1 1  -14   34   25 o   26.108   3.0749   6.6920   0.8782   5.6709   1.2288   9.2498   3.0781   23.559   2.6079   28.657   5.5695 -5.097460 6.149816 
1 1 1  -14   34   26 o   15.557   3.9647   2.1503   1.0061   1.0506   1.5206   4.3008   2.9737   11.706   4.5397   19.408   6.5011 -7.701616 7.929318 
1 1 1  -14   34   27 o   31.016   2.8189   9.7030   1.0539   8.5801   1.5514   12.082   3.2870   28.875   2.6863   33.157   4.9568 -4.282034 5.637899 
1 1 1  -14   34   28 o   42.721   2.1690   18.843   1.1779   18.343   1.8555   19.713   3.2256   42.376   2.1893   43.066   3.7449 -0.6903725 4.337938 
1 1 1  -14   34   29 o   47.444   2.2303   23.829   1.2627   24.435   1.9231   22.671   3.6772   48.986   1.9629   45.902   4.0055 3.084415 4.460562 
1 1 1  -14   34   30 o   22.268   3.9742   5.8426   1.1659   5.3115   1.8309   6.7738   3.2102   21.629   4.3854   22.907   6.6291 -1.277412 7.948375 
1 1 1  -14   34   31 o   20.589   4.1554   5.2079   1.2034   4.9121   1.8985   5.7201   3.2870   20.477   4.7279   20.701   6.8351 -0.2243538 8.310896 
1 1 1  -14   34   32 o   13.150   3.9806   0.8245   1.2976   1.8002   1.9323  -1.1704   3.9506   13.285   5.1246   13.014   6.0926 0.2705812 7.961208 
1 1 1  -14   34   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   34   34 o   21.405   3.8258   6.0424   1.0953   6.7123   1.5759   4.5158   3.5912   24.925   3.1613   17.885   6.9681 7.040312 7.651689 
1 1 1  -14   35    1 o   30.691   2.9296   9.5747   1.2638   10.303   2.4545   8.8013   2.6051   31.926   3.8441   29.456   4.4219 2.470108 5.859225 
1 1 1  -14   35    2 f   71.780   2.3842   51.949   2.4196   50.163   4.7831   53.778   4.8968   70.528   3.3909   73.033   3.3525 -2.504524 4.768360 
1 1 1  -14   35    3 o   48.117   2.2879   22.611   1.5136   30.413   3.6925   17.191   2.5651   54.919   3.3618   41.315   3.1043 13.60380 4.575897 
1 1 1  -14   35    4 o   64.375   2.2827   41.301   2.0574   35.171   3.7110   48.928   4.6172   59.087   3.1402   69.662   3.3140 -10.57478 4.565489 
1 1 1  -14   35    5 o   85.373   2.3470   73.490   2.8326   70.419   5.5849   76.649   5.7477   83.559   3.3419   87.187   3.2962 -3.627975 4.693934 
1 1 1  -14   35    6 f   48.039   2.5938   22.614   1.7087   18.220   2.8723   29.067   4.2179   42.493   3.3798   53.586   3.9356 -11.09294 5.187675 
1 1 1  -14   35    7 o   64.431   2.1622   41.675   2.7863   41.675   2.7863  ?   ?    64.431   2.1622  ?   ?       ?      ? 
1 1 1  -14   35    8 o   56.422   1.9574   31.940   2.2088   31.940   2.2088  ?   ?    56.422   1.9574  ?   ?       ?      ? 
1 1 1  -14   35    9 o   34.359   3.2768   11.919   2.2518   11.919   2.2518  ?   ?    34.359   3.2768  ?   ?       ?      ? 
1 1 1  -14   35   10 o   25.925   3.2053   6.7860   1.6620   6.7860   1.6620  ?   ?    25.925   3.2053  ?   ?       ?      ? 
1 1 1  -14   35   11 o   59.128   2.1094   35.116   2.4945   35.116   2.4945  ?   ?    59.128   2.1094  ?   ?       ?      ? 
1 1 1  -14   35   12 o   22.497   3.6528   5.1333   1.6435   5.1333   1.6435  ?   ?    22.497   3.6528  ?   ?       ?      ? 
1 1 1  -14   35   13 o   69.368   2.2918   48.405   3.1795   48.405   3.1795  ?   ?    69.368   2.2918  ?   ?       ?      ? 
1 1 1  -14   35   14 o   31.682   2.9962   10.141   1.8985   10.141   1.8985  ?   ?    31.682   2.9962  ?   ?       ?      ? 
1 1 1  -14   35   15 o   72.779   2.2540   53.299   3.2809   53.299   3.2809  ?   ?    72.779   2.2540  ?   ?       ?      ? 
1 1 1  -14   35   16 o   14.997   3.0692   2.1200   0.5911   3.3085   1.9200   1.5913   0.8540   17.672   5.1307   12.321   3.3697 5.351467 6.138325 
1 1 1  -14   35   17 o   46.024   1.5091   20.978   0.9540   23.863   2.2979   18.930   1.6312   48.652   2.3615   43.396   1.8795 5.255547 3.018163 
1 1 1  -14   35   18 o   26.279   2.3662   7.6408   0.7647   4.2977   1.6220   10.623   1.4469   20.095   4.1748   32.463   2.2286 -12.36722 4.732436 
1 1 1  -14   35   19 o   31.924   2.2525   10.497   0.9967   13.071   2.0214   7.9933   1.9661   35.893   2.8159   27.955   3.5165 7.937355 4.504956 
1 1 1  -14   35   20 o   37.886   1.9577   14.927   0.9294   15.901   1.4868   13.305   2.4791   39.733   1.8711   36.040   3.4394 3.692951 3.915388 
1 1 1  -14   35   21 o   36.291   1.9489   13.202   0.9046   12.626   1.4223   14.208   2.4852   35.367   2.0108   37.215   3.3390 -1.847591 3.897761 
1 1 1  -14   35   22 o   19.859   2.7249   3.9973   0.6947   3.0843   1.1028   5.5511   1.8770   17.035   3.3565   22.683   4.2935 -5.647972 5.449767 
1 1 1  -14   35   23 o   16.104   3.6658   2.5668   0.8400   1.9507   1.2534   3.8185   2.5467   13.587   4.1943   18.622   6.0133 -5.034566 7.331580 
1 1 1  -14   35   24 o   11.363   3.5011   0.0093   0.9263  -0.5007   1.4193   0.9677   2.6665   8.7689   3.9245   13.957   5.7991 -5.188473 7.002290 
1 1 1  -14   35   25 o   28.211   2.5045   7.9696   0.8795   7.1578   1.3302   9.5539   2.5958   26.467   2.5129   29.954   4.3330 -3.487028 5.008953 
1 1 1  -14   35   26 o   18.193   3.4825   3.6451   1.0624   5.3914   1.6957   0.7158   2.8447   22.608   3.7503   13.778   5.8691 8.830050 6.964994 
1 1 1  -14   35   27 o   16.618   3.6747   2.8190   1.0373   4.1165   1.4531  -0.4178   3.6250   19.369   3.8879   13.866   6.2368 5.502929 7.349392 
1 1 1  -14   35   28 o   31.759   3.3719   11.104   1.1744   10.813   1.7142   11.735   3.7294   32.342   2.6501   31.176   6.2013 1.165575 6.743809 
1 1 1  -14   35   29 o   15.962   3.9646   2.7065   1.1213   3.3546   1.7295   1.5114   3.1887   17.019   4.8467   14.906   6.2754 2.112934 7.929134 
1 1 1  -14   35   30 o   14.706   4.0594   1.9979   1.1155   0.9892   1.7388   3.8031   3.1119   11.726   4.7520   17.687   6.5828 -5.960520 8.118761 
1 1 1  -14   35   31 o   15.285   4.1699   2.5192   1.1605   2.1443   1.7633   3.2410   3.3946   13.893   4.9817   16.677   6.6885 -2.783507 8.339828 
1 1 1  -14   35   32 o   30.738   3.9320   11.446   1.3669   11.373   2.0367   11.597   4.1564   32.653   3.1188   28.823   7.2190 3.829651 7.863938 
1 1 1  -14   35   33 o   10.291   3.3406  -0.9855   1.0976   0.3564   1.6589  -3.6096   3.2440   10.297   4.4366   10.286   4.9956 0.1073933E-01 6.681257 
1 1 1  -14   35   34 o   19.030   4.5603   4.8558   1.2907   3.7601   1.8954   7.1946   4.0458   17.158   5.1304   20.902   7.5408 -3.743298 9.120567 
1 1 1  -14   36    1 o   77.813   2.3300   60.696   2.5466   67.977   5.5972   54.617   4.6725   82.040   3.4113   73.586   3.1749 8.453888 4.660097 
1 1 1  -14   36    2 o   19.140   4.6677   3.4394   1.5536   2.4699   3.1181   4.4022   3.0966   17.549   6.5777   20.731   6.6244 -3.182518 9.335392 
1 1 1  -14   36    3 o  134.639   2.6552  183.586   5.0514  189.419   10.005  177.638   10.202  136.842   3.6559  132.435   3.8517 4.406937 5.310470 
1 1 1  -14   36    4 o   81.015   2.2685   65.929   2.5869   60.740   4.8169   71.949   5.5880   77.610   3.1033   84.420   3.3096 -6.810143 4.536957 
1 1 1  -14   36    5 o   50.218   2.4680   25.526   1.7439   24.852   3.6649   26.137   3.3270   49.552   3.6980   50.883   3.2692 -1.330769 4.935914 
1 1 1  -14   36    6 o   23.452   3.9918   5.9305   1.3573   7.6278   2.3839   3.6864   3.1519   27.384   4.3526   19.519   6.6927 7.865276 7.983626 
1 1 1  -14   36    7 o   45.541   2.6072   20.871   2.3747   20.871   2.3747  ?   ?    45.541   2.6072  ?   ?       ?      ? 
1 1 1  -14   36    8 o   58.938   2.2465   34.907   2.6481   34.907   2.6481  ?   ?    58.938   2.2465  ?   ?       ?      ? 
1 1 1  -14   36    9 o   81.327   2.1153   66.441   3.4406   66.441   3.4406  ?   ?    81.327   2.1153  ?   ?       ?      ? 
1 1 1  -14   36   10 o   8.1614   3.8650  -2.0060   1.6927  -2.0060   1.6927  ?   ?    8.1614   3.8650  ?   ?       ?      ? 
1 1 1  -14   36   11 o   63.971   2.5187   41.217   3.2225   41.217   3.2225  ?   ?    63.971   2.5187  ?   ?       ?      ? 
1 1 1  -14   36   12 o   54.820   2.3060   30.235   2.5283   30.235   2.5283  ?   ?    54.820   2.3060  ?   ?       ?      ? 
1 1 1  -14   36   13 f   33.525   2.6894   11.336   1.8033   11.336   1.8033  ?   ?    33.525   2.6894  ?   ?       ?      ? 
1 1 1  -14   36   14 o   38.792   2.6054   15.182   2.0214   15.182   2.0214  ?   ?    38.792   2.6054  ?   ?       ?      ? 
1 1 1  -14   36   15 o   13.637   4.6160   1.7971   1.4991   1.7971   1.4991  ?   ?    13.637   4.6160  ?   ?       ?      ? 
1 1 1  -14   36   16 o   30.672   1.8442   9.3346   0.5351   9.8488   2.1750   9.1668   0.7096   31.098   3.4969   30.246   1.1731 0.8528919 3.688449 
1 1 1  -14   36   17 o   15.551   3.0829   2.5348   0.6687   2.0736   1.9415   2.7771   1.0199   14.857   5.2372   16.246   3.2539 -1.388839 6.165722 
1 1 1  -14   36   18 o   10.507   3.0341   0.4334   0.7070  -0.1106   1.7510   0.8018   1.1858   10.499   4.5414   10.514   4.0249 -0.1544571E-01 6.068270 
1 1 1  -14   36   19 o   27.991   2.0870   7.9764   0.8243   8.0179   1.7172   7.9380   1.5852   28.042   3.0619   27.940   2.8367 0.1018925 4.173978 
1 1 1  -14   36   20 o   11.695   3.1809   1.0154   0.6942   0.9800   1.1059   1.0752   1.8647   10.727   3.9354   12.663   4.9984 -1.935448 6.361711 
1 1 1  -14   36   21 o   25.127   2.4932   5.9380   0.7868   4.4759   1.1643   8.9856   2.4269   20.941   2.7799   29.313   4.1396 -8.371679 4.986350 
1 1 1  -14   36   22 o   18.840   3.1411   4.1034   0.8001   5.1702   1.2257   2.0982   2.3040   22.503   2.7234   15.177   5.6611 7.325842 6.282128 
1 1 1  -14   36   23 o   35.830   2.3566   13.571   1.0506   14.380   1.6712   12.202   2.8293   37.633   2.2203   34.028   4.1574 3.605679 4.713144 
1 1 1  -14   36   24 o   10.941   3.3703  -0.3605   0.7347  -1.3240   1.0076   2.2333   2.7126   6.1031   2.9211   15.778   6.0747 -9.674869 6.740557 
1 1 1  -14   36   25 o   42.170   2.3096   19.590   1.1553   22.266   1.8278   14.994   3.1396   46.849   1.9508   37.492   4.1870 9.356441 4.619128 
1 1 1  -14   36   26 o   9.5745   3.1475  -1.2794   0.9727  -0.6666   1.5544  -2.3040   2.5989   8.9102   4.0416   10.239   4.8262 -1.328529 6.294956 
1 1 1  -14   36   27 o   12.711   3.4221   0.4849   0.9809   2.3347   1.3548  -4.3684   3.5543   14.479   4.3390   10.942   5.2931 3.537303 6.844239 
1 1 1  -14   36   28 f   28.961   3.6882   9.1982   1.1865   8.4572   1.7080   10.884   3.8861   28.459   3.0009   29.462   6.7383 -1.003723 7.376349 
1 1 1  -14   36   29 o   31.940   3.6795   11.323   1.3145   10.248   1.9077   13.704   4.2271   31.172   3.0600   32.709   6.6925 -1.537457 7.358916 
1 1 1  -14   36   30 o   27.446   3.8199   8.7435   1.1969   8.1838   1.7480   9.9594   3.7970   27.741   3.1505   27.152   6.9600 0.5893593 7.639837 
1 1 1  -14   36   31 o   26.437   4.0607   8.2800   1.2722   7.3482   1.8616   10.291   4.0182   25.970   3.5842   26.904   7.2877 -0.9337139 8.121402 
1 1 1  -14   36   32 f   10.466   3.5159  -1.1260   1.1367  -0.4762   1.6005  -2.7187   3.9229   9.0148   4.0929   11.916   5.7178 -2.901452 7.031749 
1 1 1  -14   36   33 o   17.023   4.4683   3.5302   1.1666   2.9184   1.5729   5.2869   4.5158   15.479   4.6827   18.567   7.6116 -3.087046 8.936694 
1 1 1  -14   37    1 o   15.997   4.5066   1.4295   1.5277   2.0490   2.6757   0.6052   3.5604   16.150   6.0854   15.844   6.6488 0.3068085 9.013275 
1 1 1  -14   37    2 o  106.222   3.0081  114.341   4.5021  126.072   9.6430  104.067   8.4449  111.278   4.3328  101.166   4.1738 10.11178 6.016129 
1 1 1  -14   37    3 o   72.336   2.4667   53.170   2.5074   59.366   4.9766   46.879   5.0534   76.658   3.2460   68.014   3.7150 8.644661 4.933340 
1 1 1  -14   37    4 o   96.953   2.6601   93.968   3.5772  107.683   8.3620   83.715   6.2515  102.937   4.0617   90.968   3.4361 11.96881 5.320152 
1 1 1  -14   37    5 o   56.160   2.5849   31.850   2.0458   34.591   4.3745   29.442   3.8431   58.403   3.7451   53.917   3.5639 4.486092 5.169825 
1 1 1  -14   37    6 o   31.295   3.8743   10.223   1.6652   9.8857   3.0935   10.617   3.6065   31.045   4.9824   31.545   5.9344 -0.5009689 7.748590 
1 1 1  -14   37    7 o  101.919   2.3827  104.509   4.8568  104.509   4.8568  ?   ?   101.919   2.3827  ?   ?       ?      ? 
1 1 1  -14   37    8 f   10.952   4.5803   0.2611   1.6804   0.2611   1.6804  ?   ?    10.952   4.5803  ?   ?       ?      ? 
1 1 1  -14   37    9 o   12.362   4.9790   0.7619   1.8924   0.7619   1.8924  ?   ?    12.362   4.9790  ?   ?       ?      ? 
1 1 1  -14   37   10 o   30.499   2.9915   9.3972   1.8248   9.3972   1.8248  ?   ?    30.499   2.9915  ?   ?       ?      ? 
1 1 1  -14   37   11 o   15.120   4.7706   2.3286   1.6097   2.3286   1.6097  ?   ?    15.120   4.7706  ?   ?       ?      ? 
1 1 1  -14   37   12 o   30.892   3.7043   9.7106   2.2886   9.7106   2.2886  ?   ?    30.892   3.7043  ?   ?       ?      ? 
1 1 1  -14   37   13 f   37.451   3.0432   14.205   2.2794   14.205   2.2794  ?   ?    37.451   3.0432  ?   ?       ?      ? 
1 1 1  -14   37   14 o   21.976   5.1632   5.2070   2.2333   5.2070   2.2333  ?   ?    21.976   5.1632  ?   ?       ?      ? 
1 1 1  -14   37   15 o   39.739   2.9608   16.008   2.3531   16.008   2.3531  ?   ?    39.739   2.9608  ?   ?       ?      ? 
1 1 1  -14   37   16 o   29.769   3.0856   9.0102   1.8371   9.0102   1.8371  ?   ?    29.769   3.0856  ?   ?       ?      ? 
1 1 1  -14   37   17 o   25.746   2.0191   6.8844   0.6092   6.2853   1.8094   7.1885   0.9185   24.756   3.6545   26.736   1.7178 -1.980103 4.038103 
1 1 1  -14   37   18 o   20.060   2.6079   4.1850   0.7017   4.4237   1.6527   4.0090   1.2196   20.299   4.2119   19.821   3.0765 0.4781265 5.215870 
1 1 1  -14   37   19 o   22.537   2.8168   5.2501   0.8682   6.3406   2.0183   4.4267   1.5237   24.699   4.0857   20.375   3.8788 4.324074 5.633667 
1 1 1  -14   37   20 o   32.394   2.1712   10.592   0.9746   9.3174   1.6957   12.316   2.2917   30.204   2.8071   34.584   3.3132 -4.379957 4.342488 
1 1 1  -14   37   21 o   38.882   1.9065   14.979   0.9193   13.916   1.3947   17.034   2.6972   37.119   1.8787   40.644   3.3181 -3.524536 3.813025 
1 1 1  -14   37   22 o   21.632   3.2737   5.1947   0.9033   5.5849   1.4346   4.5312   2.4392   23.292   3.0797   19.972   5.7779 3.319439 6.547441 
1 1 1  -14   37   23 o   13.354   3.4806   1.3938   0.7967   0.4884   1.2196   3.0996   2.2979   9.7883   3.9747   16.920   5.7148 -7.131645 6.961124 
1 1 1  -14   37   24 f   42.835   2.1311   18.929   1.0861   18.847   1.6312   19.092   3.2502   43.124   1.8913   42.545   3.8197 0.5789070 4.262265 
1 1 1  -14   37   25 o   15.765   4.1325   2.1694   1.0870   0.8694   1.6189   4.8261   3.3085   11.484   4.6136   20.047   6.8574 -8.562351 8.264944 
1 1 1  -14   37   26 f   29.254   3.1907   8.9045   1.0239   7.9380   1.4561   11.194   3.4499   27.726   2.6259   30.781   5.8160 -3.054190 6.381338 
1 1 1  -14   37   27 o   25.432   3.4758   7.4874   1.0075   7.8551   1.4991   6.7338   3.0720   27.545   2.7213   23.320   6.3969 4.224905 6.951632 
1 1 1  -14   37   28 o   26.011   4.0717   7.6630   1.2447   6.6478   1.7971   9.9502   4.0489   24.877   3.6120   27.145   7.2986 -2.268286 8.143488 
1 1 1  -14   37   29 o   13.660   3.4538   0.7476   1.1181   3.3792   1.6466  -4.8200   3.4836   16.956   4.6973   10.364   5.0647 6.591378 6.907666 
1 1 1  -14   37   30 o   30.770   4.1214   11.323   1.3031   10.592   1.8094   13.203   4.6571   31.625   2.8607   29.916   7.7304 1.709232 8.242723 
1 1 1  -14   37   31 o   16.117   4.0619   2.9830   1.0999   3.2840   1.5360   2.2241   3.8738   16.606   4.5092   15.629   6.7575 0.9767694 8.123792 
1 1 1  -14   37   32 o   15.066   3.7353   2.3631   1.0985   3.5912   1.5821  -0.4270   3.5942   17.265   4.5264   12.868   5.9433 4.397683 7.470693 
1 1 1  -14   38    1 o   15.753   4.4537   1.4176   1.4766   0.9677   2.6358   1.9907   3.3577   14.377   5.8415   17.129   6.7244 -2.751636 8.907343 
1 1 1  -14   38    2 o   60.970   2.9067   37.508   2.4793   42.566   5.5818   33.466   4.4605   64.572   4.3222   57.368   3.8877 7.204212 5.813345 
1 1 1  -14   38    3 o   93.167   2.6311   87.270   3.4107   96.842   7.8305   79.884   6.0426   97.530   4.0144   88.803   3.4023 8.727112 5.262214 
1 1 1  -14   38    4 o   26.027   4.4047   7.3752   1.6129   8.7398   3.1611   5.9535   3.2932   28.574   5.7334   23.480   6.6883 5.094288 8.809377 
1 1 1  -14   38    5 o   11.431   3.7158  -2.0193   1.3826  -3.3669   3.2133  -1.0015   2.4269   11.442   5.3854   11.421   5.1211 0.2114105E-01 7.431538 
1 1 1  -14   38    6 o   53.244   3.7301   28.800   3.9721   28.800   3.9721  ?   ?    53.244   3.7301  ?   ?       ?      ? 
1 1 1  -14   38    7 o   31.011   2.7242   9.6983   1.6896   9.6983   1.6896  ?   ?    31.011   2.7242  ?   ?       ?      ? 
1 1 1  -14   38    8 o   53.666   2.3040   28.978   2.4730   28.978   2.4730  ?   ?    53.666   2.3040  ?   ?       ?      ? 
1 1 1  -14   38    9 o   23.792   4.5022   5.9781   2.0644   5.9781   2.0644  ?   ?    23.792   4.5022  ?   ?       ?      ? 
1 1 1  -14   38   10 o   24.461   4.4193   6.3130   2.0828   6.3130   2.0828  ?   ?    24.461   4.4193  ?   ?       ?      ? 
1 1 1  -14   38   11 o   25.048   3.5505   6.3836   1.7787   6.3836   1.7787  ?   ?    25.048   3.5505  ?   ?       ?      ? 
1 1 1  -14   38   12 o   19.379   4.4371   4.0090   1.6835   4.0090   1.6835  ?   ?    19.379   4.4371  ?   ?       ?      ? 
1 1 1  -14   38   13 o   35.082   2.7058   12.445   1.8985   12.445   1.8985  ?   ?    35.082   2.7058  ?   ?       ?      ? 
1 1 1  -14   38   14 o   44.389   2.4568   19.903   2.1811   19.903   2.1811  ?   ?    44.389   2.4568  ?   ?       ?      ? 
1 1 1  -14   38   15 o   36.214   2.3879   13.253   1.7295   13.253   1.7295  ?   ?    36.214   2.3879  ?   ?       ?      ? 
1 1 1  -14   38   16 o   32.392   3.8078   10.795   2.4668   10.795   2.4668  ?   ?    32.392   3.8078  ?   ?       ?      ? 
1 1 1  -14   38   17 o   18.035   5.5634   3.5144   2.2057   3.5144   2.2057  ?   ?    18.035   5.5634  ?   ?       ?      ? 
1 1 1  -14   38   18 o   21.895   2.4732   4.7259   0.7270   6.2085   1.9108   3.8154   1.1735   24.471   3.9041   19.319   3.0371 5.151810 4.946340 
1 1 1  -14   38   19 o   9.4404   2.8820  -0.6311   0.7322   1.0598   1.6927  -1.9200   1.2902   12.196   4.7773   6.6851   3.2250 5.510573 5.763938 
1 1 1  -14   38   20 o   12.112   2.8566   0.0157   0.8238  -3.4560   1.7080   3.2502   1.5913   7.0103   3.4529   17.214   4.5518 -10.20403 5.713242 
1 1 1  -14   38   21 o   37.690   2.0413   14.862   0.9307   15.535   1.4377   13.627   2.6388   39.209   1.8334   36.171   3.6478 3.038578 4.082597 
1 1 1  -14   38   22 o   34.914   1.9925   12.554   0.9021   12.678   1.4653   12.356   2.3470   35.349   2.0727   34.479   3.4035 0.8706284 3.984977 
1 1 1  -14   38   23 o   18.201   3.6130   3.2232   0.8037   2.1443   1.1274   5.9013   2.7986   14.025   3.8873   22.376   6.0912 -8.351223 7.225947 
1 1 1  -14   38   24 o   12.623   3.6715  -0.1648   0.9460  -1.9661   1.3732   3.8246   3.0413   6.8968   3.3272   18.349   6.5461 -11.45258 7.343088 
1 1 1  -14   38   25 o   34.310   2.3121   12.545   0.9555   13.004   1.4715   11.695   2.7249   35.710   2.0603   32.911   4.1397 2.798717 4.624112 
1 1 1  -14   38   26 o   25.576   3.2144   7.2418   0.9499   7.1823   1.4254   7.3605   2.8477   26.348   2.7050   24.804   5.8320 1.543787 6.428813 
1 1 1  -14   38   27 f   24.878   3.1037   6.7528   1.0221   5.8399   1.7019   8.1254   2.5590   23.322   3.6487   26.433   5.0219 -3.110817 6.207464 
1 1 1  -14   38   28 o   10.772   3.6655  -1.5652   1.1944  -1.7603   1.7019  -1.1059   4.0059   8.0872   3.8514   13.456   6.2377 -5.368790 7.330974 
1 1 1  -14   38   29 o   9.0772   3.2029  -3.1720   1.1294  -3.3208   1.6527  -2.8508   3.5666   6.7348   3.3290   11.420   5.4729 -4.684885 6.405845 
1 1 1  -14   38   30 o   18.392   4.1060   2.8802   1.0148   0.2673   1.3670   10.408   3.9383   9.5124   4.0608   27.272   7.1377 -17.75922 8.212033 
1 1 1  -14   38   31 o   16.269   4.2223   2.9335   1.0464   1.6558   1.4776   6.0334   3.5850   12.421   4.5497   20.117   7.1141 -7.695439 8.444550 
1 1 1  -14   38   32 o   17.183   4.2234   3.7260   1.1607   3.8646   1.5575   3.3208   4.5558   17.905   4.3796   16.462   7.2228 1.442362 8.446872 
1 1 1  -14   39    1 o   17.487   4.5380   2.3313   1.5393   0.5038   2.9522   4.3223   3.2164   14.429   6.0547   20.545   6.7612 -6.115546 9.075981 
1 1 1  -14   39    2 o   16.469   4.3961   1.9539   1.3977   3.5543   3.2410   0.7404   2.4576   19.275   6.7694   13.663   5.6105 5.612478 8.792220 
1 1 1  -14   39    3 o   77.801   2.7431   61.620   3.0158   64.788   6.0641   58.485   5.9996   79.819   3.7987   75.783   3.9584 4.036545 5.486245 
1 1 1  -14   39    4 o   58.524   3.0344   35.054   2.5016   39.263   5.0811   30.972   4.9275   62.046   4.0946   55.001   4.4794 7.044758 6.068847 
1 1 1  -14   39    5 o   41.617   2.9295   17.662   1.7118   17.965   3.6956   17.400   3.1887   41.893   4.4107   41.341   3.8566 0.5518456 5.858999 
1 1 1  -14   39    6 o   31.710   3.1485   10.181   1.9968   10.181   1.9968  ?   ?    31.710   3.1485  ?   ?       ?      ? 
1 1 1  -14   39    7 o   63.307   2.2686   40.348   2.8723   40.348   2.8723  ?   ?    63.307   2.2686  ?   ?       ?      ? 
1 1 1  -14   39    8 o   29.131   2.9422   8.5862   1.7142   8.5862   1.7142  ?   ?    29.131   2.9422  ?   ?       ?      ? 
1 1 1  -14   39    9 o   18.100   5.3950   3.4652   2.0982   3.4652   2.0982  ?   ?    18.100   5.3950  ?   ?       ?      ? 
1 1 1  -14   39   10 o   28.332   4.1258   8.2268   2.3378   8.2268   2.3378  ?   ?    28.332   4.1258  ?   ?       ?      ? 
1 1 1  -14   39   11 o   33.114   3.1589   11.133   2.0920   11.133   2.0920  ?   ?    33.114   3.1589  ?   ?       ?      ? 
1 1 1  -14   39   12 o   14.789   5.1096   2.1043   1.8401   2.1043   1.8401  ?   ?    14.789   5.1096  ?   ?       ?      ? 
1 1 1  -14   39   13 o   22.861   4.7778   5.6279   2.1135   5.6279   2.1135  ?   ?    22.861   4.7778  ?   ?       ?      ? 
1 1 1  -14   39   14 o   34.883   3.3598   12.432   2.3439   12.432   2.3439  ?   ?    34.883   3.3598  ?   ?       ?      ? 
1 1 1  -14   39   15 o   15.323   5.8176   1.9507   2.4607   1.9507   2.4607  ?   ?    15.323   5.8176  ?   ?       ?      ? 
1 1 1  -14   39   16 o   10.647   4.4061   0.4116   1.5299   0.4116   1.5299  ?   ?    10.647   4.4061  ?   ?       ?      ? 
1 1 1  -14   39   17 o   20.610   4.3464   4.6019   1.7357   4.6019   1.7357  ?   ?    20.610   4.3464  ?   ?       ?      ? 
1 1 1  -14   39   18 o   28.829   2.2762   8.6513   0.6540   8.3220   2.4146   8.7736   0.8970   28.133   4.2915   29.525   1.5191 -1.392672 4.552387 
1 1 1  -14   39   19 o   14.605   3.5172   2.0918   0.8236   1.7203   2.4023   2.2856   1.2534   14.657   5.7015   14.553   4.1200 0.1041689 7.034304 
1 1 1  -14   39   20 o   25.702   2.5477   6.9186   0.9024   6.5219   2.0244   7.2376   1.6282   24.894   4.0661   26.510   3.0709 -1.615421 5.095396 
1 1 1  -14   39   21 o   14.968   3.9948   1.8895   1.1964   3.0812   2.4177   0.7219   2.3685   16.953   5.8569   12.982   5.4341 3.971820 7.989543 
1 1 1  -14   39   22 o   17.107   3.4841   3.1736   0.7947   3.3178   1.1305   2.8324   2.6757   17.593   3.3340   16.621   6.1190 0.9717216 6.968294 
1 1 1  -14   39   23 o   28.623   2.9522   8.7469   0.9179   8.5186   1.3271   9.2590   2.9768   28.867   2.2987   28.379   5.4386 0.4872208 5.904400 
1 1 1  -14   39   24 o   22.372   3.4995   5.7825   0.9625   6.1102   1.4531   5.1395   2.8508   24.221   2.9996   20.524   6.3237 3.696894 6.999038 
1 1 1  -14   39   25 o   17.911   4.0728   3.4439   1.0109   2.6388   1.4684   5.2224   3.2440   15.323   4.4993   20.499   6.7902 -5.175970 8.145615 
1 1 1  -14   39   26 o   14.352   4.0228   1.8070   1.0686   1.8248   1.5360   1.7664   3.5113   13.192   4.6575   15.512   6.5605 -2.320172 8.045642 
1 1 1  -14   39   27 o   30.761   3.6070   10.233   1.2110   8.8842   1.7142   13.480   4.1257   29.057   2.9497   32.466   6.5835 -3.408546 7.214068 
1 1 1  -14   39   28 o   11.555   3.6000   0.2921   0.9267  -0.4854   1.3455   2.0122   2.9768   8.3014   3.7631   14.808   6.1384 -6.506829 7.200041 
1 1 1  -14   39   29 o   21.441   4.4466   5.4423   1.1357   4.5834   1.5176   7.9964   4.5128   20.131   3.9088   22.750   7.9881 -2.619640 8.893188 
1 1 1  -14   39   30 o   11.357   3.5720   0.2392   1.0000   0.7864   1.3978  -1.1366   3.5144   10.454   4.2517   12.261   5.7410 -1.806521 7.143941 
1 1 1  -14   39   31 o   15.559   4.0708   2.7433   1.1204   3.1304   1.5237   1.6681   4.2332   16.060   4.5414   15.057   6.7574 1.002748 8.141623 
1 1 1  -14   40    1 o   19.173   4.9652   3.3366   1.7618   3.1212   3.5297   3.5512   3.5174   18.863   7.0127   19.484   7.0310 -0.6207352 9.930353 
1 1 1  -14   40    2 o   37.033   3.6842   14.124   1.9120   12.893   3.4744   15.630   4.2516   35.325   4.9178   38.742   5.4872 -3.416954 7.368457 
1 1 1  -14   40    3 o   35.058   4.2592   13.181   2.0278   14.199   3.8031   12.018   4.3438   37.012   5.1377   33.103   6.7946 3.909332 8.518345 
1 1 1  -14   40    4 o   44.927   3.2472   20.839   2.0502   17.916   4.0458   23.842   4.1564   41.647   4.8573   48.207   4.3110 -6.559814 6.494483 
1 1 1  -14   40    5 o   12.927   4.0237  -0.6321   1.4100  -1.9907   3.5113   0.2796   2.3562   13.123   5.9858   12.731   5.3788 0.3916063 8.047450 
1 1 1  -14   40    6 o   75.819   2.4331   57.975   3.6895   57.975   3.6895  ?   ?    75.819   2.4331  ?   ?       ?      ? 
1 1 1  -14   40    7 o   24.255   3.3120   5.9781   1.6067   5.9781   1.6067  ?   ?    24.255   3.3120  ?   ?       ?      ? 
1 1 1  -14   40    8 o   45.922   2.4450   21.280   2.2456   21.280   2.2456  ?   ?    45.922   2.4450  ?   ?       ?      ? 
1 1 1  -14   40    9 o   34.962   2.5130   12.346   1.7572   12.346   1.7572  ?   ?    34.962   2.5130  ?   ?       ?      ? 
1 1 1  -14   40   10 o   33.560   3.4097   11.486   2.2886   11.486   2.2886  ?   ?    33.560   3.4097  ?   ?       ?      ? 
1 1 1  -14   40   11 o   25.533   3.9944   6.7092   2.0398   6.7092   2.0398  ?   ?    25.533   3.9944  ?   ?       ?      ? 
1 1 1  -14   40   12 o   26.183   4.2532   7.0932   2.2272   7.0932   2.2272  ?   ?    26.183   4.2532  ?   ?       ?      ? 
1 1 1  -14   40   13 o   13.203   5.0167   1.3793   1.8309   1.3793   1.8309  ?   ?    13.203   5.0167  ?   ?       ?      ? 
1 1 1  -14   40   14 o   32.652   2.7049   10.838   1.7664   10.838   1.7664  ?   ?    32.652   2.7049  ?   ?       ?      ? 
1 1 1  -14   40   15 o   10.975   4.3388   0.7649   1.4070   0.7649   1.4070  ?   ?    10.975   4.3388  ?   ?       ?      ? 
1 1 1  -14   40   16 o   39.613   3.3695   16.171   2.6696   16.171   2.6696  ?   ?    39.613   3.3695  ?   ?       ?      ? 
1 1 1  -14   40   17 o   34.163   3.3181   12.033   2.2671   12.033   2.2671  ?   ?    34.163   3.3181  ?   ?       ?      ? 
1 1 1  -14   40   18 o   19.608   4.9226   4.2731   1.9292   4.2731   1.9292  ?   ?    19.608   4.9226  ?   ?       ?      ? 
1 1 1  -14   40   19 o   28.037   2.2688   7.2184   0.7844   11.793   2.5313   5.1640   1.1366   33.580   3.7691   22.494   2.5265 11.08630 4.537548 
1 1 1  -14   40   20 o   18.846   3.5591   3.9596   0.9310   3.9690   2.3931   3.9537   1.5237   18.693   5.8007   18.998   4.1257 -0.3048515 7.118282 
1 1 1  -14   40   21 f   37.791   1.9717   14.667   1.0465   15.268   2.2702   14.153   1.9415   38.442   2.9528   37.141   2.6137 1.301228 3.943399 
1 1 1  -14   40   22 o   33.767   2.4317   12.108   1.0240   12.500   1.6189   11.434   2.7863   34.960   2.3154   32.574   4.2768 2.385796 4.863389 
1 1 1  -14   40   23 o   26.707   3.2186   7.1029   0.9630   5.6771   1.3548   10.608   3.3300   23.377   2.8977   30.038   5.7481 -6.660889 6.437193 
1 1 1  -14   40   24 o   25.066   3.3762   6.5235   0.8965   5.7354   1.2380   8.5924   3.2502   23.567   2.6266   26.564   6.2206 -2.997087 6.752434 
1 1 1  -14   40   25 o   17.430   3.7446   3.5110   0.9643   3.7693   1.4500   2.9983   2.8785   18.313   4.0660   16.547   6.2893 1.766022 7.489135 
1 1 1  -14   40   26 o   18.756   3.8593   4.1897   1.0128   4.2578   1.5022   4.0489   3.1089   19.442   4.0003   18.069   6.6012 1.373083 7.718684 
1 1 1  -14   40   27 o   12.997   3.9881   0.9010   0.9646   0.0983   1.2964   3.2348   3.7693   9.0485   3.9107   16.945   6.9518 -7.896866 7.976234 
1 1 1  -14   40   28 o   19.283   4.0481   4.5766   1.0985   4.2547   1.6650   5.2009   3.2287   19.051   4.4466   19.515   6.7658 -0.4639854 8.096183 
1 1 1  -14   40   29 o   12.330   3.7474   0.6756   0.9667   1.4162   1.2319  -2.0244   4.4913   11.597   4.1633   13.064   6.2320 -1.466684 7.494739 
1 1 1  -14   40   30 o   16.662   4.0832   3.3624   1.2564   4.3100   1.8371   1.3117   3.9752   18.692   4.8669   14.631   6.5577 4.060784 8.166360 
1 1 1  -14   41    1 o   66.855   2.3703   45.952   2.2002   56.451   4.4390   35.635   4.3622   74.630   2.9740   59.081   3.6917 15.54843 4.740652 
1 1 1  -14   41    2 o   35.153   3.9735   12.980   1.9051   9.9379   3.4560   16.718   4.2455   30.272   5.9194   40.034   5.3024 -9.761971 7.947009 
1 1 1  -14   41    3 o   34.734   4.1146   12.899   1.9637   14.552   3.9475   11.262   3.9076   37.351   5.2844   32.117   6.3082 5.234219 8.229119 
1 1 1  -14   41    4 o   26.091   5.1341   7.3904   1.9709   5.0104   3.4898   10.479   4.5281   21.684   7.0427   30.498   7.4723 -8.813536 10.26816 
1 1 1  -14   41    5 o   45.120   3.1835   21.189   1.9761   19.605   4.4267   22.466   3.5697   43.383   5.1020   46.856   3.8091 -3.473534 6.367069 
1 1 1  -14   41    6 o   30.862   4.0812   9.7874   2.5190   9.7874   2.5190  ?   ?    30.862   4.0812  ?   ?       ?      ? 
1 1 1  -14   41    7 o   9.1571   4.2410  -1.4623   1.8463  -1.4623   1.8463  ?   ?    9.1571   4.2410  ?   ?       ?      ? 
1 1 1  -14   41    8 o   32.297   2.8393   10.583   1.8340   10.583   1.8340  ?   ?    32.297   2.8393  ?   ?       ?      ? 
1 1 1  -14   41    9 o   38.338   2.5040   14.872   1.9200   14.872   1.9200  ?   ?    38.338   2.5040  ?   ?       ?      ? 
1 1 1  -14   41   10 o   30.928   2.8110   9.7137   1.7388   9.7137   1.7388  ?   ?    30.928   2.8110  ?   ?       ?      ? 
1 1 1  -14   41   11 o   30.396   3.2392   9.4433   1.9692   9.4433   1.9692  ?   ?    30.396   3.2392  ?   ?       ?      ? 
1 1 1  -14   41   12 o   32.557   3.0902   10.829   2.0122   10.829   2.0122  ?   ?    32.557   3.0902  ?   ?       ?      ? 
1 1 1  -14   41   13 o   22.793   4.7152   5.6463   2.0767   5.6463   2.0767  ?   ?    22.793   4.7152  ?   ?       ?      ? 
1 1 1  -14   41   14 o   14.880   5.5934   1.9384   2.2579   1.9384   2.2579  ?   ?    14.880   5.5934  ?   ?       ?      ? 
1 1 1  -14   41   15 o   11.711   4.9707   0.2918   2.0275   0.2918   2.0275  ?   ?    11.711   4.9707  ?   ?       ?      ? 
1 1 1  -14   41   16 o   30.920   3.9245   9.9809   2.4269   9.9809   2.4269  ?   ?    30.920   3.9245  ?   ?       ?      ? 
1 1 1  -14   41   17 o   29.190   3.5624   8.8535   2.0797   8.8535   2.0797  ?   ?    29.190   3.5624  ?   ?       ?      ? 
1 1 1  -14   41   18 o   37.224   3.6023   14.451   2.6819   14.451   2.6819  ?   ?    37.224   3.6023  ?   ?       ?      ? 
1 1 1  -14   41   19 f   21.176   5.4741   5.1364   2.3347   5.1364   2.3347  ?   ?    21.176   5.4741  ?   ?       ?      ? 
1 1 1  -14   41   20 o   31.611   2.2356   9.4818   0.9082   14.801   2.6941   6.7768   1.3701   37.543   3.5881   25.679   2.6678 11.86357 4.471185 
1 1 1  -14   41   21 o   14.877   3.7013   1.9121   1.0170   4.2609   2.4146   0.2028   1.7572   19.051   5.8096   10.704   4.5878 8.347773 7.402669 
1 1 1  -14   41   22 o   15.866   4.1550   2.5685   1.2699   1.6558   2.6941   3.3823   2.4023   14.557   5.9087   17.174   5.8433 -2.617379 8.310034 
1 1 1  -14   41   23 o   14.595   3.6189   2.0627   0.8480   2.4545   1.1704   1.0322   3.0781   14.869   3.8909   14.321   6.1030 0.5477352 7.237802 
1 1 1  -14   41   24 o   12.982   3.8640   1.0370   1.0365   0.9032   1.5145   1.3271   3.2840   11.193   4.4766   14.770   6.2993 -3.576735 7.727926 
1 1 1  -14   41   25 o   11.942   3.7160   0.2233   1.0630   0.9308   1.4838  -1.5636   3.7478   11.116   4.4363   12.768   5.9627 -1.651606 7.432000 
1 1 1  -14   41   26 o   10.139   3.4856  -1.3847   0.8371  -2.2211   1.0967   1.3117   3.5359   5.5683   2.7426   14.709   6.4090 -9.141171 6.971197 
1 1 1  -14   41   27 o   11.690   3.5468   0.6851   0.8703   0.1352   1.2687   1.8862   2.7709   8.9995   3.8788   14.380   5.9392 -5.380547 7.093661 
1 1 1  -14   41   28 f   15.298   4.0591   2.4698   1.1611   3.0966   1.6159   0.8694   4.1257   16.013   4.7255   14.582   6.6010 1.430479 8.118134 
1 1 1  -14   41   29 o   16.812   4.5961   3.2511   1.2033   1.9692   1.6404   6.7799   4.5158   13.244   4.7994   20.380   7.8398 -7.136054 9.192173 
1 1 1  -14   41   30 o   19.571   3.7159   5.1604   1.2215   6.8260   1.8893   2.1135   3.4560   24.514   3.8535   14.629   6.3547 9.884310 7.431804 
1 1 1  -14   42    1 o   17.358   4.9838   1.7321   1.9211   2.5375   3.4253   0.7035   4.3745   17.691   6.8232   17.025   7.2660 0.6660404 9.967505 
1 1 1  -14   42    2 o   28.983   4.6867   9.6458   1.9849   13.305   3.6188   5.2009   4.3960   35.642   5.0766   22.325   7.8796 13.31767 9.373318 
1 1 1  -14   42    3 o   19.745   4.4464   2.4663   1.7811  -2.9000   3.3546   8.5402   3.7970   11.969   5.6052   27.522   6.9039 -15.55278 8.892837 
1 1 1  -14   42    4 o   13.270   4.1605  -1.7441   1.6654  -4.7462   3.3792   1.1735   3.2840   10.849   5.2302   15.692   6.4718 -4.843318 8.320942 
1 1 1  -14   42    5 o   36.796   3.1308   13.790   2.3040   13.790   2.3040  ?   ?    36.796   3.1308  ?   ?       ?      ? 
1 1 1  -14   42    6 o   47.808   2.7663   23.194   2.6450   23.194   2.6450  ?   ?    47.808   2.7663  ?   ?       ?      ? 
1 1 1  -14   42    7 o   16.735   5.6880   2.8324   2.2764   2.8324   2.2764  ?   ?    16.735   5.6880  ?   ?       ?      ? 
1 1 1  -14   42    8 o   28.121   3.1899   8.0763   1.7940   8.0763   1.7940  ?   ?    28.121   3.1899  ?   ?       ?      ? 
1 1 1  -14   42    9 o   24.494   3.4678   6.1594   1.6988   6.1594   1.6988  ?   ?    24.494   3.4678  ?   ?       ?      ? 
1 1 1  -14   42   10 f   29.290   3.1622   8.7767   1.8524   8.7767   1.8524  ?   ?    29.290   3.1622  ?   ?       ?      ? 
1 1 1  -14   42   11 o   42.526   2.6728   18.395   2.2733   18.395   2.2733  ?   ?    42.526   2.6728  ?   ?       ?      ? 
1 1 1  -14   42   12 o   25.479   5.0506   7.1209   2.4822   7.1209   2.4822  ?   ?    25.479   5.0506  ?   ?       ?      ? 
1 1 1  -14   42   13 o   32.932   3.4282   11.200   2.2579   11.200   2.2579  ?   ?    32.932   3.4282  ?   ?       ?      ? 
1 1 1  -14   42   14 o   14.329   5.6052   1.5852   2.3286   1.5852   2.3286  ?   ?    14.329   5.6052  ?   ?       ?      ? 
1 1 1  -14   42   15 o   17.399   4.5932   3.3331   1.6220   3.3331   1.6220  ?   ?    17.399   4.5932  ?   ?       ?      ? 
1 1 1  -14   42   16 o   32.329   3.1738   10.789   2.0521   10.789   2.0521  ?   ?    32.329   3.1738  ?   ?       ?      ? 
1 1 1  -14   42   17 o   35.661   3.7989   13.342   2.7095   13.342   2.7095  ?   ?    35.661   3.7989  ?   ?       ?      ? 
1 1 1  -14   42   18 f   25.176   4.6656   7.0103   2.2610   7.0103   2.2610  ?   ?    25.176   4.6656  ?   ?       ?      ? 
1 1 1  -14   42   19 o   21.957   5.5377   5.6064   2.4330   5.6064   2.4330  ?   ?    21.957   5.5377  ?   ?       ?      ? 
1 1 1  -14   42   20 o   32.450   2.2288   10.386   0.7740   12.528   2.8047   9.5693   1.0691   34.168   4.1044   30.733   1.7393 3.434381 4.457682 
1 1 1  -14   42   21 o   14.097   3.7387   1.3939   0.9874   4.1748   2.6972  -0.2120   1.5575   18.695   6.1915   9.4990   4.1924 9.195728 7.477379 
1 1 1  -14   42   22 o   32.258   2.3477   10.995   1.0599   10.227   2.2395   11.686   2.0122   31.038   3.6076   33.477   3.0053 -2.438953 4.695406 
1 1 1  -14   42   23 o   51.598   2.4819   28.501   1.7945   30.256   3.4253   26.570   3.7693   53.546   3.1985   49.650   3.7959 3.896236 4.963805 
1 1 1  -14   42   24 o   11.266   3.4856  -0.0675   0.8102  -1.1336   1.1305   2.6296   2.8600   6.7459   3.1807   15.785   6.2032 -9.039495 6.971143 
1 1 1  -14   42   25 f   11.442   3.6372  -0.0383   1.0109   0.6697   1.3578  -2.1012   3.9567   10.267   4.1855   12.618   5.9497 -2.350756 7.274477 
1 1 1  -14   42   26 o   27.564   3.7642   9.6123   1.1944   10.562   1.8125   7.7783   3.5021   31.592   2.8685   23.535   6.9605 8.057600 7.528400 
1 1 1  -14   42   27 o   15.132   3.9853   2.6056   1.0545   2.1228   1.6404   3.4744   2.9522   13.657   4.8141   16.607   6.3526 -2.949205 7.970621 
1 1 1  -14   42   28 o   10.158   3.4877  -1.9511   1.2398  -1.8063   1.8309  -2.2548   3.8400   8.2992   3.9638   12.017   5.7397 -3.717601 6.975389 
1 1 1  -14   42   29 o   15.820   4.4378   2.1016   1.1431  -0.2550   1.5452   8.8013   4.3930   9.0561   4.0727   22.584   7.8860 -13.52763 8.875554 
1 1 1  -14   43    1 o   29.030   5.0862   9.7156   2.1440   13.216   4.3837   6.3652   4.1963   34.330   6.6210   23.730   7.7228 10.59970 10.17249 
1 1 1  -14   43    2 o   20.058   5.1909   3.7280   2.0121   5.5542   3.7171   1.5729   4.3868   22.352   7.2685   17.763   7.4129 4.589476 10.38180 
1 1 1  -14   43    3 o   11.761   3.9674  -5.3989   1.8917  -1.7172   3.8554  -8.9457   3.7140   13.860   6.3087   9.6616   4.8124 4.198742 7.934702 
1 1 1  -14   43    4 o   32.298   4.2008   11.370   1.8561   11.701   4.0735   11.093   3.4099   32.264   6.5408   32.333   5.2732 -0.6866455E-01 8.401697 
1 1 1  -14   43    5 o   25.318   5.1113   6.9919   2.4975   6.9919   2.4975  ?   ?    25.318   5.1113  ?   ?       ?      ? 
1 1 1  -14   43    6 o   38.631   3.3558   15.308   2.5928   15.308   2.5928  ?   ?    38.631   3.3558  ?   ?       ?      ? 
1 1 1  -14   43    7 o   32.263   3.9087   10.780   2.5221   10.780   2.5221  ?   ?    32.263   3.9087  ?   ?       ?      ? 
1 1 1  -14   43    8 o   47.992   3.0693   23.553   2.9460   23.553   2.9460  ?   ?    47.992   3.0693  ?   ?       ?      ? 
1 1 1  -14   43    9 o   40.847   3.3317   17.154   2.7218   17.154   2.7218  ?   ?    40.847   3.3317  ?   ?       ?      ? 
1 1 1  -14   43   10 o   26.086   4.3337   7.1516   2.2610   7.1516   2.2610  ?   ?    26.086   4.3337  ?   ?       ?      ? 
1 1 1  -14   43   11 o   23.357   4.9867   6.0273   2.2610   6.0273   2.2610  ?   ?    23.357   4.9867  ?   ?       ?      ? 
1 1 1  -14   43   12 o   11.049   4.7980  -0.0737   1.9692  -0.0737   1.9692  ?   ?    11.049   4.7980  ?   ?       ?      ? 
1 1 1  -14   43   13 o   10.259   4.5315  -0.3564   1.8248  -0.3564   1.8248  ?   ?    10.259   4.5315  ?   ?       ?      ? 
1 1 1  -14   43   14 o   14.656   5.2819   2.0859   1.9845   2.0859   1.9845  ?   ?    14.656   5.2819  ?   ?       ?      ? 
1 1 1  -14   43   15 o   26.681   3.8514   7.4711   2.0552   7.4711   2.0552  ?   ?    26.681   3.8514  ?   ?       ?      ? 
1 1 1  -14   43   16 o   34.682   2.9894   12.408   2.0736   12.408   2.0736  ?   ?    34.682   2.9894  ?   ?       ?      ? 
1 1 1  -14   43   17 o   6.8923   3.3209  -1.9292   1.3578  -1.9292   1.3578  ?   ?    6.8923   3.3209  ?   ?       ?      ? 
1 1 1  -14   43   18 o   25.138   5.4627   7.3144   2.6696   7.3144   2.6696  ?   ?    25.138   5.4627  ?   ?       ?      ? 
1 1 1  -14   43   19 o   14.564   5.7416   1.8371   2.4576   1.8371   2.4576  ?   ?    14.564   5.7416  ?   ?       ?      ? 
1 1 1  -14   43   20 o   14.492   5.7971   1.7756   2.5405   1.7756   2.5405  ?   ?    14.492   5.7971  ?   ?       ?      ? 
1 1 1  -14   43   21 o   13.315   3.1464   1.7555   0.7563   0.5161   1.8401   2.6204   1.2841   11.323   4.7671   15.307   4.1079 -3.983737 6.292845 
1 1 1  -14   43   22 o   27.389   3.2317   8.3683   1.1369   8.8566   2.8907   8.0517   1.8739   27.270   5.4931   27.509   3.4060 -0.2396908 6.463380 
1 1 1  -14   43   23 o   11.063   3.3112   0.5542   0.8573   0.5468   1.4285   0.5652   2.1443   10.257   4.2520   11.869   5.0769 -1.612019 6.622305 
1 1 1  -14   43   24 o   13.239   3.7428   1.4308   0.7895   0.8018   1.0629   3.2471   3.0689   9.8480   3.8003   16.630   6.4493 -6.782095 7.485699 
1 1 1  -14   43   25 o   21.594   4.1328   5.2984   1.1100   3.5482   1.5974   9.2836   3.6372   17.288   4.5557   25.901   6.8967 -8.613600 8.265562 
1 1 1  -14   43   26 o   15.229   4.0985   2.1353   1.1517   0.2150   1.7756   5.6801   3.2778   10.413   4.5392   20.045   6.8255 -9.632273 8.197065 
1 1 1  -14   43   27 o   15.947   4.0205   3.0086   1.0453   3.0167   1.4807   2.9891   3.5543   15.858   4.4745   16.035   6.6810 -0.1778021 8.040914 
1 1 1  -14   43   28 o   11.609   3.5605   0.4361   1.0501   1.2810   1.5299  -1.4131   3.3485   11.573   4.5400   11.646   5.4861 -0.7320499E-01 7.121031 
1 1 1  -14   44    1 o   23.188   5.1740   6.0898   1.9797   7.9626   3.7355   3.9782   4.2117   26.201   6.9951   20.176   7.6255 6.025053 10.34793 
1 1 1  -14   44    2 o   19.379   4.9457   3.7950   1.7564   2.9245   3.5297   4.6571   3.4959   18.094   6.9391   20.663   7.0489 -2.569197 9.891314 
1 1 1  -14   44    3 o   19.860   4.8771   3.6807   1.8294   6.8782   3.7663   0.6605   3.5574   24.348   7.2222   15.372   6.5561 8.975760 9.754123 
1 1 1  -14   44    4 o   22.140   5.1879   5.5012   1.9085   6.6355   3.9291   4.4298   3.7110   23.887   7.4368   20.394   7.2354 3.492924 10.37584 
1 1 1  -14   44    5 o   13.740   5.5190   1.1950   2.3163   1.1950   2.3163  ?   ?    13.740   5.5190  ?   ?       ?      ? 
1 1 1  -14   44    6 o   13.092   5.3280   0.9462   2.1965   0.9462   2.1965  ?   ?    13.092   5.3280  ?   ?       ?      ? 
1 1 1  -14   44    7 o   32.291   3.8720   10.860   2.5006   10.860   2.5006  ?   ?    32.291   3.8720  ?   ?       ?      ? 
1 1 1  -14   44    8 o   50.547   2.7075   26.075   2.7371   26.075   2.7371  ?   ?    50.547   2.7075  ?   ?       ?      ? 
1 1 1  -14   44    9 o   31.758   3.7870   10.494   2.4054   10.494   2.4054  ?   ?    31.758   3.7870  ?   ?       ?      ? 
1 1 1  -14   44   10 o   38.552   3.1515   15.289   2.4299   15.289   2.4299  ?   ?    38.552   3.1515  ?   ?       ?      ? 
1 1 1  -14   44   11 o   7.5051   3.7243  -4.7800   2.1228  -4.7800   2.1228  ?   ?    7.5051   3.7243  ?   ?       ?      ? 
1 1 1  -14   44   12 o   17.323   5.6534   3.2840   2.2487   3.2840   2.2487  ?   ?    17.323   5.6534  ?   ?       ?      ? 
1 1 1  -14   44   13 f   20.285   4.5235   4.5466   1.7879   4.5466   1.7879  ?   ?    20.285   4.5235  ?   ?       ?      ? 
1 1 1  -14   44   14 o   26.313   3.7243   7.2591   1.9599   7.2591   1.9599  ?   ?    26.313   3.7243  ?   ?       ?      ? 
1 1 1  -14   44   15 o   37.705   3.5360   14.878   2.6665   14.878   2.6665  ?   ?    37.705   3.5360  ?   ?       ?      ? 
1 1 1  -14   44   16 o   18.564   5.2194   3.9506   2.0183   3.9506   2.0183  ?   ?    18.564   5.2194  ?   ?       ?      ? 
1 1 1  -14   44   17 f   23.100   5.6942   6.2884   2.6173   6.2884   2.6173  ?   ?    23.100   5.6942  ?   ?       ?      ? 
1 1 1  -14   44   18 o   17.741   5.7983   3.6649   2.3654   3.6649   2.3654  ?   ?    17.741   5.7983  ?   ?       ?      ? 
1 1 1  -14   44   19 o   28.226   3.5752   8.4541   2.0183   8.4541   2.0183  ?   ?    28.226   3.5752  ?   ?       ?      ? 
1 1 1  -14   44   20 o   15.526   5.9391   2.4330   2.5805   2.4330   2.5805  ?   ?    15.526   5.9391  ?   ?       ?      ? 
1 1 1  -14   44   21 o   18.313   6.1774   4.1318   2.6849   4.1318   2.6849  ?   ?    18.313   6.1774  ?   ?       ?      ? 
1 1 1  -14   44   22 o   13.106   3.4332   0.8516   1.0026   3.7171   2.1443  -1.6650   1.8831   17.501   5.5030   8.7112   4.1067 8.790201 6.866423 
1 1 1  -14   44   23 o   15.506   3.9482   2.7609   1.1043   3.6096   2.4207   2.0490   2.0306   17.059   5.8638   13.953   5.2886 3.106062 7.896420 
1 1 1  -14   44   24 o   11.861   3.7066   0.2290   1.2199   0.1720   2.5928   0.2796   2.3040   12.063   5.3555   11.660   5.1259 0.4030428 7.413238 
1 1 1  -14   44   25 o   12.835   3.5591   1.2638   0.9192   2.0306   1.2687  -0.7526   3.3362   13.300   4.2393   12.370   5.7182 0.9298334 7.118249 
1 1 1  -14   44   26 o   15.396   3.7374   2.5920   1.0093   3.3946   1.3732   0.3656   3.8093   17.035   4.0785   13.757   6.2641 3.278340 7.474802 
1 1 1  -14   44   27 o   14.764   4.0369   1.9367   0.9694   0.2580   1.3455   6.2638   3.4683   9.3025   4.0018   20.225   7.0123 -10.92244 8.073851 
1 1 1  -14   45    1 o   18.619   5.2962   2.1152   2.2895   5.0504   4.3837  -1.0936   4.7923   21.486   7.8397   15.752   7.1231 5.734680 10.59248 
1 1 1  -14   45    2 o   12.732   4.2779  -4.7344   2.1268  -1.9569   4.3223  -7.4250   4.1871   14.355   6.5848   11.109   5.4628 3.246156 8.555753 
1 1 1  -14   45    3 o   20.864   5.4251   3.9039   2.2540   0.2765   4.1810   8.1469   4.8906   15.906   6.9495   25.822   8.3325 -9.916078 10.85018 
1 1 1  -14   45    4 o   8.6444   4.1538  -2.8047   2.0890  -2.8047   2.0890  ?   ?    8.6444   4.1538  ?   ?       ?      ? 
1 1 1  -14   45    5 o   30.399   4.0473   9.6706   2.4607   9.6706   2.4607  ?   ?    30.399   4.0473  ?   ?       ?      ? 
1 1 1  -14   45    6 o   6.9200   3.4541  -5.0534   1.9630  -5.0534   1.9630  ?   ?    6.9200   3.4541  ?   ?       ?      ? 
1 1 1  -14   45    7 o   26.610   4.4215   7.4895   2.3531   7.4895   2.3531  ?   ?    26.610   4.4215  ?   ?       ?      ? 
1 1 1  -14   45    8 o   10.907   4.6709   0.1321   1.8186   0.1321   1.8186  ?   ?    10.907   4.6709  ?   ?       ?      ? 
1 1 1  -14   45    9 o   8.4005   4.0086  -2.2026   1.8616  -2.2026   1.8616  ?   ?    8.4005   4.0086  ?   ?       ?      ? 
1 1 1  -14   45   10 o   26.501   4.8963   7.7599   2.4975   7.7599   2.4975  ?   ?    26.501   4.8963  ?   ?       ?      ? 
1 1 1  -14   45   11 o   32.958   3.8589   11.409   2.5436   11.409   2.5436  ?   ?    32.958   3.8589  ?   ?       ?      ? 
1 1 1  -14   45   12 o   32.276   3.2075   10.795   2.0705   10.795   2.0705  ?   ?    32.276   3.2075  ?   ?       ?      ? 
1 1 1  -14   45   13 o   38.963   2.6413   15.575   2.0582   15.575   2.0582  ?   ?    38.963   2.6413  ?   ?       ?      ? 
1 1 1  -14   45   14 f   32.347   4.2357   11.213   2.7402   11.213   2.7402  ?   ?    32.347   4.2357  ?   ?       ?      ? 
1 1 1  -14   45   15 f   33.217   3.3479   11.560   2.2241   11.560   2.2241  ?   ?    33.217   3.3479  ?   ?       ?      ? 
1 1 1  -14   45   16 o   31.074   3.4749   10.178   2.1596   10.178   2.1596  ?   ?    31.074   3.4749  ?   ?       ?      ? 
1 1 1  -14   45   17 o   17.984   6.0849   3.8062   2.6051   3.8062   2.6051  ?   ?    17.984   6.0849  ?   ?       ?      ? 
1 1 1  -14   45   18 o   19.252   5.1540   4.3192   2.0244   4.3192   2.0244  ?   ?    19.252   5.1540  ?   ?       ?      ? 
1 1 1  -14   45   19 o   10.218   4.5915  -0.4792   1.9599  -0.4792   1.9599  ?   ?    10.218   4.5915  ?   ?       ?      ? 
1 1 1  -14   45   20 o   6.6715   3.2330  -2.0367   1.3455  -2.0367   1.3455  ?   ?    6.6715   3.2330  ?   ?       ?      ? 
1 1 1  -14   45   21 o   24.132   4.7651   6.7799   2.2180   6.7799   2.2180  ?   ?    24.132   4.7651  ?   ?       ?      ? 
1 1 1  -14   45   22 o   42.040   3.3248   19.019   2.7955   19.019   2.7955  ?   ?    42.040   3.3248  ?   ?       ?      ? 
1 1 1  -14   45   23 o   22.928   4.4738   6.1133   1.9784   6.1133   1.9784  ?   ?    22.928   4.4738  ?   ?       ?      ? 
1 1 1  -14   45   24 o   20.584   3.7998   5.3406   1.1704   7.6186   2.4668   3.2840   2.2272   24.967   5.1164   16.202   5.6191 8.764616 7.599521 
1 1 1  -14   45   25 o   10.611   4.7364  -0.0645   2.0552  -0.0645   2.0552  ?   ?    10.611   4.7364  ?   ?       ?      ? 
1 1 1  -14   45   26 o   22.646   3.5677   5.6955   1.6159   5.6955   1.6159  ?   ?    22.646   3.5677  ?   ?       ?      ? 
1 1 1  -14   46    1 o   20.627   4.8295   2.7468   2.1906   9.6829   4.2301  -4.7032   4.5435   28.269   7.3968   12.984   6.2117 15.28524 9.659068 
1 1 1  -14   46    2 o   17.102   4.9032   1.4941   2.0031   4.0059   3.5942  -1.6681   4.5251   19.405   7.0969   14.800   6.7674 4.604867 9.806312 
1 1 1  -14   46    3 o   15.070   4.6806  -2.0933   2.0819  -6.8721   3.8492   3.5359   4.5343   10.617   5.2264   19.523   7.7665 -8.905597 9.361269 
1 1 1  -14   46    4 o   12.771   4.5192   1.5698   1.4469   1.5698   1.4469  ?   ?    12.771   4.5192  ?   ?       ?      ? 
1 1 1  -14   46    5 o   8.7487   3.8252  -0.1690   1.2687  -0.1690   1.2687  ?   ?    8.7487   3.8252  ?   ?       ?      ? 
1 1 1  -14   46    6 o   20.162   5.9033   4.6541   2.5313   4.6541   2.5313  ?   ?    20.162   5.9033  ?   ?       ?      ? 
1 1 1  -14   46    7 o   19.874   6.0463   4.5312   2.6173   4.5312   2.6173  ?   ?    19.874   6.0463  ?   ?       ?      ? 
1 1 1  -14   46    8 o   50.674   2.8432   26.385   2.8815   26.385   2.8815  ?   ?    50.674   2.8432  ?   ?       ?      ? 
1 1 1  -14   46    9 o   15.309   5.9353   2.0429   2.5989   2.0429   2.5989  ?   ?    15.309   5.9353  ?   ?       ?      ? 
1 1 1  -14   46   10 o   14.120   5.3993   1.7480   2.1320   1.7480   2.1320  ?   ?    14.120   5.3993  ?   ?       ?      ? 
1 1 1  -14   46   11 o   26.600   4.0132   7.5110   2.1350   7.5110   2.1350  ?   ?    26.600   4.0132  ?   ?       ?      ? 
1 1 1  -14   46   12 o   7.6394   3.6010  -1.4746   1.4469  -1.4746   1.4469  ?   ?    7.6394   3.6010  ?   ?       ?      ? 
1 1 1  -14   46   13 o   44.953   3.3452   21.172   3.0075   21.172   3.0075  ?   ?    44.953   3.3452  ?   ?       ?      ? 
1 1 1  -14   46   14 o   16.930   5.8997   3.2102   2.4576   3.2102   2.4576  ?   ?    16.930   5.8997  ?   ?       ?      ? 
1 1 1  -14   46   15 o   7.3706   3.5518  -2.1258   1.5544  -2.1258   1.5544  ?   ?    7.3706   3.5518  ?   ?       ?      ? 
1 1 1  -14   46   16 o   18.151   5.6441   3.8799   2.2641   3.8799   2.2641  ?   ?    18.151   5.6441  ?   ?       ?      ? 
1 1 1  -14   46   17 o   11.360   4.8785   0.3164   1.9937   0.3164   1.9937  ?   ?    11.360   4.8785  ?   ?       ?      ? 
1 1 1  -14   46   18 o   17.891   5.9359   3.8799   2.4791   3.8799   2.4791  ?   ?    17.891   5.9359  ?   ?       ?      ? 
1 1 1  -14   46   19 o   16.203   5.2522   3.0966   1.9415   3.0966   1.9415  ?   ?    16.203   5.2522  ?   ?       ?      ? 
1 1 1  -14   46   20 o   23.756   5.6539   6.9765   2.6511   6.9765   2.6511  ?   ?    23.756   5.6539  ?   ?       ?      ? 
1 1 1  -14   46   21 o   18.706   6.1278   4.5957   2.6419   4.5957   2.6419  ?   ?    18.706   6.1278  ?   ?       ?      ? 
1 1 1  -14   46   22 o   9.2203   4.3209  -1.3978   2.0060  -1.3978   2.0060  ?   ?    9.2203   4.3209  ?   ?       ?      ? 
1 1 1  -14   46   23 o   11.131   5.1917  -1.1643   2.8293  -1.1643   2.8293  ?   ?    11.131   5.1917  ?   ?       ?      ? 
1 1 1  -14   46   24 o   14.594   4.2606   1.6897   1.5453  -0.6758   3.2502   3.8339   2.9460   12.187   5.6377   17.001   6.3895 -4.813725 8.521125 
1 1 1  -14   46   25 o   15.153   6.3750   2.5866   3.2870   2.5866   3.2870  ?   ?    15.153   6.3750  ?   ?       ?      ? 
1 1 1  -14   47    1 o   21.645   5.3395   5.4005   2.0991   7.2376   3.9506   3.3178   4.4790   24.257   7.4381   19.034   7.6625 5.222919 10.67895 
1 1 1  -14   47    2 o   19.507   5.4042   3.1271   2.2604  -0.0584   4.0858   7.0717   5.0596   15.211   6.7418   23.803   8.4481 -8.592688 10.80842 
1 1 1  -14   47    3 o   18.297   5.2227   3.7786   2.0060   3.7786   2.0060  ?   ?    18.297   5.2227  ?   ?       ?      ? 
1 1 1  -14   47    4 o   5.8991   2.9380  -3.4314   1.3824  -3.4314   1.3824  ?   ?    5.8991   2.9380  ?   ?       ?      ? 
1 1 1  -14   47    5 o   46.689   2.3851   22.241   2.2272   22.241   2.2272  ?   ?    46.689   2.3851  ?   ?       ?      ? 
1 1 1  -14   47    6 o   15.730   5.1183   2.6911   1.8432   2.6911   1.8432  ?   ?    15.730   5.1183  ?   ?       ?      ? 
1 1 1  -14   47    7 o   12.853   5.3645   0.7741   2.2979   0.7741   2.2979  ?   ?    12.853   5.3645  ?   ?       ?      ? 
1 1 1  -14   47    8 o   18.176   5.4424   3.7724   2.1320   3.7724   2.1320  ?   ?    18.176   5.4424  ?   ?       ?      ? 
1 1 1  -14   47    9 o   50.362   3.1201   26.361   3.1427   26.361   3.1427  ?   ?    50.362   3.1201  ?   ?       ?      ? 
1 1 1  -14   47   10 o   12.072   5.2119   0.2580   2.2979   0.2580   2.2979  ?   ?    12.072   5.2119  ?   ?       ?      ? 
1 1 1  -14   47   11 o   15.513   5.5286   2.5498   2.1688   2.5498   2.1688  ?   ?    15.513   5.5286  ?   ?       ?      ? 
1 1 1  -14   47   12 o   25.910   5.1143   7.6861   2.5559   7.6861   2.5559  ?   ?    25.910   5.1143  ?   ?       ?      ? 
1 1 1  -14   47   13 o   9.1695   4.4026  -2.7832   2.3347  -2.7832   2.3347  ?   ?    9.1695   4.4026  ?   ?       ?      ? 
1 1 1  -14   47   14 o   9.7036   4.2549  -0.1137   1.5790  -0.1137   1.5790  ?   ?    9.7036   4.2549  ?   ?       ?      ? 
1 1 1  -14   47   15 o   26.333   5.2373   8.0363   2.6604   8.0363   2.6604  ?   ?    26.333   5.2373  ?   ?       ?      ? 
1 1 1  -14   47   16 o   8.8249   3.9256  -0.3072   1.4008  -0.3072   1.4008  ?   ?    8.8249   3.9256  ?   ?       ?      ? 
1 1 1  -14   47   17 o   13.271   5.6669   0.9185   2.6634   0.9185   2.6634  ?   ?    13.271   5.6669  ?   ?       ?      ? 
1 1 1  -14   47   18 o   22.888   4.7048   6.0918   2.0797   6.0918   2.0797  ?   ?    22.888   4.7048  ?   ?       ?      ? 
1 1 1  -14   47   19 o   13.081   5.5586   1.0506   2.5405   1.0506   2.5405  ?   ?    13.081   5.5586  ?   ?       ?      ? 
1 1 1  -14   47   20 o   13.158   5.0983   1.7357   1.9169   1.7357   1.9169  ?   ?    13.158   5.0983  ?   ?       ?      ? 
1 1 1  -14   47   21 o   14.908   6.0712   2.2149   2.8539   2.2149   2.8539  ?   ?    14.908   6.0712  ?   ?       ?      ? 
1 1 1  -14   47   22 o   9.4888   4.4839  -1.7265   2.2671  -1.7265   2.2671  ?   ?    9.4888   4.4839  ?   ?       ?      ? 
1 1 1  -14   47   23 o   8.5130   4.1343  -2.9000   2.2211  -2.9000   2.2211  ?   ?    8.5130   4.1343  ?   ?       ?      ? 
1 1 1  -14   47   24 o   10.694   4.7487   0.1352   2.0398   0.1352   2.0398  ?   ?    10.694   4.7487  ?   ?       ?      ? 
1 1 1  -14   48    1 o   23.827   4.8621   6.4842   1.9137   12.236   4.3868   2.0337   3.3946   31.478   7.1320   16.176   6.6101 15.30196 9.724115 
1 1 1  -14   48    2 o   19.930   5.4078   4.1532   2.2351   5.7907   3.8431   1.8770   5.3422   21.692   7.3906   18.168   7.8965 3.523689 10.81552 
1 1 1  -14   48    3 o   12.648   5.3998   0.4854   2.4177   0.4854   2.4177  ?   ?    12.648   5.3998  ?   ?       ?      ? 
1 1 1  -14   48    4 f   21.573   5.6657   5.4497   2.4760   5.4497   2.4760  ?   ?    21.573   5.6657  ?   ?       ?      ? 
1 1 1  -14   48    5 o   10.781   4.6514   0.1198   1.8278   0.1198   1.8278  ?   ?    10.781   4.6514  ?   ?       ?      ? 
1 1 1  -14   48    6 o   20.360   4.9148   4.7278   1.9814   4.7278   1.9814  ?   ?    20.360   4.9148  ?   ?       ?      ? 
1 1 1  -14   48    7 o   43.817   2.5835   19.750   2.2641   19.750   2.2641  ?   ?    43.817   2.5835  ?   ?       ?      ? 
1 1 1  -14   48    8 o   17.976   5.9726   3.7386   2.5098   3.7386   2.5098  ?   ?    17.976   5.9726  ?   ?       ?      ? 
1 1 1  -14   48    9 o   19.628   5.9670   4.5988   2.5498   4.5988   2.5498  ?   ?    19.628   5.9670  ?   ?       ?      ? 
1 1 1  -14   48   10 o   31.896   3.2988   10.697   2.1043   10.697   2.1043  ?   ?    31.896   3.2988  ?   ?       ?      ? 
1 1 1  -14   48   11 f   11.906   4.9739   0.7004   1.9784   0.7004   1.9784  ?   ?    11.906   4.9739  ?   ?       ?      ? 
1 1 1  -14   48   12 o   25.261   5.3720   7.4496   2.6327   7.4496   2.6327  ?   ?    25.261   5.3720  ?   ?       ?      ? 
1 1 1  -14   48   13 o   7.5328   3.7101  -3.8001   1.9814  -3.8001   1.9814  ?   ?    7.5328   3.7101  ?   ?       ?      ? 
1 1 1  -14   48   14 o   22.112   4.9276   5.6924   2.1228   5.6924   2.1228  ?   ?    22.112   4.9276  ?   ?       ?      ? 
1 1 1  -14   48   15 f   16.250   5.9186   3.0290   2.4975   3.0290   2.4975  ?   ?    16.250   5.9186  ?   ?       ?      ? 
1 1 1  -14   48   16 o   25.140   4.8342   7.3605   2.3439   7.3605   2.3439  ?   ?    25.140   4.8342  ?   ?       ?      ? 
1 1 1  -14   48   17 o   8.1324   3.9620  -3.1089   2.0767  -3.1089   2.0767  ?   ?    8.1324   3.9620  ?   ?       ?      ? 
1 1 1  -14   48   18 o   15.085   5.1846   2.6972   1.8924   2.6972   1.8924  ?   ?    15.085   5.1846  ?   ?       ?      ? 
1 1 1  -14   48   19 o   18.170   6.3705   4.3100   2.8692   4.3100   2.8692  ?   ?    18.170   6.3705  ?   ?       ?      ? 
1 1 1  -14   48   20 o   11.132   5.0522  -0.3686   2.4330  -0.3686   2.4330  ?   ?    11.132   5.0522  ?   ?       ?      ? 
1 1 1  -14   48   21 o   18.470   5.9096   4.5281   2.4637   4.5281   2.4637  ?   ?    18.470   5.9096  ?   ?       ?      ? 
1 1 1  -14   48   22 o   9.2133   4.3176  -1.2564   2.0029  -1.2564   2.0029  ?   ?    9.2133   4.3176  ?   ?       ?      ? 
1 1 1  -14   49    1 o   15.566   4.9944  -0.2514   2.2870  -1.1919   3.9045   1.0783   5.5204   13.681   6.2685   17.451   7.7769 -3.769420 9.988704 
1 1 1  -14   49    2 o   16.689   7.1012   1.8708   4.1564   1.8708   4.1564  ?   ?    16.689   7.1012  ?   ?       ?      ? 
1 1 1  -14   49    3 o   8.6486   4.1494  -2.5221   2.0644  -2.5221   2.0644  ?   ?    8.6486   4.1494  ?   ?       ?      ? 
1 1 1  -14   49    4 o   19.241   5.7582   4.3868   2.3869   4.3868   2.3869  ?   ?    19.241   5.7582  ?   ?       ?      ? 
1 1 1  -14   49    5 o   25.911   5.5492   7.8858   2.7924   7.8858   2.7924  ?   ?    25.911   5.5492  ?   ?       ?      ? 
1 1 1  -14   49    6 o   14.533   5.2182   2.2057   1.9354   2.2057   1.9354  ?   ?    14.533   5.2182  ?   ?       ?      ? 
1 1 1  -14   49    7 o   17.880   5.4840   3.7509   2.1473   3.7509   2.1473  ?   ?    17.880   5.4840  ?   ?       ?      ? 
1 1 1  -14   49    8 o   19.654   5.8918   4.6418   2.4975   4.6418   2.4975  ?   ?    19.654   5.8918  ?   ?       ?      ? 
1 1 1  -14   49    9 f   24.100   5.6232   6.8813   2.6634   6.8813   2.6634  ?   ?    24.100   5.6232  ?   ?       ?      ? 
1 1 1  -14   49   10 f   33.473   3.3681   11.818   2.2548   11.818   2.2548  ?   ?    33.473   3.3681  ?   ?       ?      ? 
1 1 1  -14   49   11 o   18.960   5.2878   4.2547   2.0797   4.2547   2.0797  ?   ?    18.960   5.2878  ?   ?       ?      ? 
1 1 1  -14   49   12 o   24.295   5.9557   7.2868   2.8754   7.2868   2.8754  ?   ?    24.295   5.9557  ?   ?       ?      ? 
1 1 1  -14   49   13 o   24.761   4.5951   7.0318   2.1903   7.0318   2.1903  ?   ?    24.761   4.5951  ?   ?       ?      ? 
1 1 1  -14   49   14 o   31.245   4.4195   10.912   2.7617   10.912   2.7617  ?   ?    31.245   4.4195  ?   ?       ?      ? 
1 1 1  -14   49   15 o   24.973   5.0541   7.3974   2.4361   7.3974   2.4361  ?   ?    24.973   5.0541  ?   ?       ?      ? 
1 1 1  -14   49   16 o   11.688   5.2191  -0.0246   2.4975  -0.0246   2.4975  ?   ?    11.688   5.2191  ?   ?       ?      ? 
1 1 1  -14   49   17 o   21.199   4.7170   5.3453   1.9476   5.3453   1.9476  ?   ?    21.199   4.7170  ?   ?       ?      ? 
1 1 1  -14   49   18 o   14.588   5.8718   2.1320   2.6296   2.1320   2.6296  ?   ?    14.588   5.8718  ?   ?       ?      ? 
1 1 1  -14   49   19 o   7.5261   3.5463  -1.2411   1.4008  -1.2411   1.4008  ?   ?    7.5261   3.5463  ?   ?       ?      ? 
1 1 1  -14   49   20 o   12.025   4.8960   1.2073   1.8555   1.2073   1.8555  ?   ?    12.025   4.8960  ?   ?       ?      ? 
1 1 1  -14   49   21 o   7.7776   3.8455  -4.0612   2.2088  -4.0612   2.2088  ?   ?    7.7776   3.8455  ?   ?       ?      ? 
1 1 1  -14   50    1 o   15.726   5.0822  -0.3812   2.4556  -0.8233   4.2670   0.2181   5.7846   14.447   6.5921   17.006   7.7370 -2.558758 10.16449 
1 1 1  -14   50    2 o   11.552   4.5993   0.9677   1.5913   0.9677   1.5913  ?   ?    11.552   4.5993  ?   ?       ?      ? 
1 1 1  -14   50    3 o   19.001   5.8038   4.3008   2.4084   4.3008   2.4084  ?   ?    19.001   5.8038  ?   ?       ?      ? 
1 1 1  -14   50    4 o   20.723   6.0975   5.2163   2.6941   5.2163   2.6941  ?   ?    20.723   6.0975  ?   ?       ?      ? 
1 1 1  -14   50    5 o   14.571   5.5929   2.0214   2.2948   2.0214   2.2948  ?   ?    14.571   5.5929  ?   ?       ?      ? 
1 1 1  -14   50    6 o   26.976   5.0272   8.3466   2.6112   8.3466   2.6112  ?   ?    26.976   5.0272  ?   ?       ?      ? 
1 1 1  -14   50    7 o   28.013   3.7450   8.4050   2.0982   8.4050   2.0982  ?   ?    28.013   3.7450  ?   ?       ?      ? 
1 1 1  -14   50    8 o   14.324   5.7732   1.7388   2.5467   1.7388   2.5467  ?   ?    14.324   5.7732  ?   ?       ?      ? 
1 1 1  -14   50    9 o   18.372   6.3711   4.1564   2.8631   4.1564   2.8631  ?   ?    18.372   6.3711  ?   ?       ?      ? 
1 1 1  -14   50   10 o   12.430   5.0280   1.1704   1.9415   1.1704   1.9415  ?   ?    12.430   5.0280  ?   ?       ?      ? 
1 1 1  -14   50   11 o   21.703   6.0207   5.9382   2.7034   5.9382   2.7034  ?   ?    21.703   6.0207  ?   ?       ?      ? 
1 1 1  -14   50   12 o   13.328   5.3680   1.5053   2.1995   1.5053   2.1995  ?   ?    13.328   5.3680  ?   ?       ?      ? 
1 1 1  -14   50   13 o   13.944   5.2304   2.0459   1.9722   2.0459   1.9722  ?   ?    13.944   5.2304  ?   ?       ?      ? 
1 1 1  -14   50   14 o   25.265   4.7107   7.5110   2.2917   7.5110   2.2917  ?   ?    25.265   4.7107  ?   ?       ?      ? 
1 1 1  -14   50   15 o   16.120   5.8512   3.1672   2.4392   3.1672   2.4392  ?   ?    16.120   5.8512  ?   ?       ?      ? 
1 1 1  -14   50   16 o   13.609   5.7580   1.3240   2.7064   1.3240   2.7064  ?   ?    13.609   5.7580  ?   ?       ?      ? 
1 1 1  -14   50   17 o   14.585   5.2609   2.4945   1.9692   2.4945   1.9692  ?   ?    14.585   5.2609  ?   ?       ?      ? 
1 1 1  -14   50   18 o   17.892   6.1890   4.3131   2.7003   4.3131   2.7003  ?   ?    17.892   6.1890  ?   ?       ?      ? 
1 1 1  -14   50   19 o   9.3680   4.3901  -1.2749   2.0705  -1.2749   2.0705  ?   ?    9.3680   4.3901  ?   ?       ?      ? 
1 1 1  -14   50   20 o   11.825   4.8907   1.1428   1.8831   1.1428   1.8831  ?   ?    11.825   4.8907  ?   ?       ?      ? 
1 1 1  -14   51    1 f   14.261   4.6110  -0.4960   2.0778   0.0338   4.3100  -0.9892   4.0120   14.842   6.7312   13.681   6.3038 1.161224 9.222054 
1 1 1  -14   51    2 o   30.793   4.4544   10.534   2.7433   10.534   2.7433  ?   ?    30.793   4.4544  ?   ?       ?      ? 
1 1 1  -14   51    3 o   23.391   4.6098   6.2699   2.0797   6.2699   2.0797  ?   ?    23.391   4.6098  ?   ?       ?      ? 
1 1 1  -14   51    4 o   19.602   5.3904   4.6356   2.1780   4.6356   2.1780  ?   ?    19.602   5.3904  ?   ?       ?      ? 
1 1 1  -14   51    5 o   21.384   5.9768   5.7170   2.6542   5.7170   2.6542  ?   ?    21.384   5.9768  ?   ?       ?      ? 
1 1 1  -14   51    6 o   9.8484   4.5000  -0.8417   1.9968  -0.8417   1.9968  ?   ?    9.8484   4.5000  ?   ?       ?      ? 
1 1 1  -14   51    7 o   5.9520   2.9948  -4.3622   1.5729  -4.3622   1.5729  ?   ?    5.9520   2.9948  ?   ?       ?      ? 
1 1 1  -14   51    8 o   8.6943   4.1555  -2.1504   2.0214  -2.1504   2.0214  ?   ?    8.6943   4.1555  ?   ?       ?      ? 
1 1 1  -14   51    9 o   15.011   6.1264   2.0767   2.9123   2.0767   2.9123  ?   ?    15.011   6.1264  ?   ?       ?      ? 
1 1 1  -14   51   10 o   17.710   5.3277   3.8185   2.0398   3.8185   2.0398  ?   ?    17.710   5.3277  ?   ?       ?      ? 
1 1 1  -14   51   11 o   16.876   6.0191   3.5267   2.5713   3.5267   2.5713  ?   ?    16.876   6.0191  ?   ?       ?      ? 
1 1 1  -14   51   12 o   8.6574   4.1822  -2.6634   2.1903  -2.6634   2.1903  ?   ?    8.6574   4.1822  ?   ?       ?      ? 
1 1 1  -14   51   13 o   11.231   4.9076   0.2796   2.0859   0.2796   2.0859  ?   ?    11.231   4.9076  ?   ?       ?      ? 
1 1 1  -14   51   14 o   15.485   6.2622   2.5375   3.0106   2.5375   3.0106  ?   ?    15.485   6.2622  ?   ?       ?      ? 
1 1 1  -14   51   15 o   9.3062   4.2971  -0.8940   1.8770  -0.8940   1.8770  ?   ?    9.3062   4.2971  ?   ?       ?      ? 
1 1 1  -14   51   16 o   20.795   6.2538   5.9167   2.8109   5.9167   2.8109  ?   ?    20.795   6.2538  ?   ?       ?      ? 
1 1 1  -14   51   17 o   14.319   5.9337   2.0337   2.7802   2.0337   2.7802  ?   ?    14.319   5.9337  ?   ?       ?      ? 
1 1 1  -14   51   18 o   10.388   4.4014   0.5652   1.5852   0.5652   1.5852  ?   ?    10.388   4.4014  ?   ?       ?      ? 
1 1 1  -14   52    1 o   22.279   5.4328   6.0518   2.4023   6.0518   2.4023  ?   ?    22.279   5.4328  ?   ?       ?      ? 
1 1 1  -14   52    2 o   11.875   5.1415   0.4332   2.2487   0.4332   2.2487  ?   ?    11.875   5.1415  ?   ?       ?      ? 
1 1 1  -14   52    3 o   15.933   5.8805   2.9153   2.4730   2.9153   2.4730  ?   ?    15.933   5.8805  ?   ?       ?      ? 
1 1 1  -14   52    4 o   20.131   4.9680   4.8323   1.9907   4.8323   1.9907  ?   ?    20.131   4.9680  ?   ?       ?      ? 
1 1 1  -14   52    5 o   16.040   5.7341   3.0259   2.3347   3.0259   2.3347  ?   ?    16.040   5.7341  ?   ?       ?      ? 
1 1 1  -14   52    6 o   17.752   6.1428   3.9659   2.6604   3.9659   2.6604  ?   ?    17.752   6.1428  ?   ?       ?      ? 
1 1 1  -14   52    7 o   16.988   5.7453   3.5727   2.3224   3.5727   2.3224  ?   ?    16.988   5.7453  ?   ?       ?      ? 
1 1 1  -14   52    8 o   8.8679   4.0647  -0.7557   1.6435  -0.7557   1.6435  ?   ?    8.8679   4.0647  ?   ?       ?      ? 
1 1 1  -14   52    9 o   12.478   5.1955   1.1305   2.1473   1.1305   2.1473  ?   ?    12.478   5.1955  ?   ?       ?      ? 
1 1 1  -14   52   10 o   9.6204   4.1375   0.2212   1.4377   0.2212   1.4377  ?   ?    9.6204   4.1375  ?   ?       ?      ? 
1 1 1  -14   52   11 o   9.0773   4.2889  -1.7664   2.0736  -1.7664   2.0736  ?   ?    9.0773   4.2889  ?   ?       ?      ? 
1 1 1  -14   52   12 o   13.751   5.8383   1.4131   2.7986   1.4131   2.7986  ?   ?    13.751   5.8383  ?   ?       ?      ? 
1 1 1  -14   52   13 o   15.311   5.8572   2.7894   2.5098   2.7894   2.5098  ?   ?    15.311   5.8572  ?   ?       ?      ? 
1 1 1  -14   52   14 o   11.873   5.5808  -1.4961   3.4283  -1.4961   3.4283  ?   ?    11.873   5.5808  ?   ?       ?      ? 
1 1 1  -14   52   15 o   10.187   4.9835  -4.3162   3.3976  -4.3162   3.3976  ?   ?    10.187   4.9835  ?   ?       ?      ? 
1 1 1  -14   52   16 o   9.9276   4.6888  -1.6650   2.4760  -1.6650   2.4760  ?   ?    9.9276   4.6888  ?   ?       ?      ? 
1 1 1  -14   53    1 o   13.870   5.7340   1.6927   2.5866   1.6927   2.5866  ?   ?    13.870   5.7340  ?   ?       ?      ? 
1 1 1  -14   53    2 o   16.475   4.9788   3.2993   1.7787   3.2993   1.7787  ?   ?    16.475   4.9788  ?   ?       ?      ? 
1 1 1  -14   53    3 o   31.087   3.9281   10.737   2.4422   10.737   2.4422  ?   ?    31.087   3.9281  ?   ?       ?      ? 
1 1 1  -14   53    4 f   24.666   4.9006   7.2683   2.3316   7.2683   2.3316  ?   ?    24.666   4.9006  ?   ?       ?      ? 
1 1 1  -14   53    5 o   12.984   5.0713   1.6343   1.9046   1.6343   1.9046  ?   ?    12.984   5.0713  ?   ?       ?      ? 
1 1 1  -14   53    6 o   25.819   5.2865   8.1101   2.6358   8.1101   2.6358  ?   ?    25.819   5.2865  ?   ?       ?      ? 
1 1 1  -14   53    7 o   13.442   5.2012   1.8094   1.9937   1.8094   1.9937  ?   ?    13.442   5.2012  ?   ?       ?      ? 
1 1 1  -14   53    8 o   12.202   4.9284   1.2196   1.8616   1.2196   1.8616  ?   ?    12.202   4.9284  ?   ?       ?      ? 
1 1 1  -14   53    9 o   19.818   5.9942   5.1732   2.5774   5.1732   2.5774  ?   ?    19.818   5.9942  ?   ?       ?      ? 
1 1 1  -14   53   10 o   8.9811   4.0952  -0.6021   1.6404  -0.6021   1.6404  ?   ?    8.9811   4.0952  ?   ?       ?      ? 
1 1 1  -14   53   11 o   14.116   5.4071   2.2272   2.1412   2.2272   2.1412  ?   ?    14.116   5.4071  ?   ?       ?      ? 
1 1 1  -14   53   12 f   13.138   5.3098   1.6374   2.1627   1.6374   2.1627  ?   ?    13.138   5.3098  ?   ?       ?      ? 
1 1 1  -14   53   13 o   13.240   5.6240   1.3701   2.5989   1.3701   2.5989  ?   ?    13.240   5.6240  ?   ?       ?      ? 
1 1 1  -14   53   14 o   12.423   4.9844   1.4746   1.8862   1.4746   1.8862  ?   ?    12.423   4.9844  ?   ?       ?      ? 
1 1 1  -14   54    1 o   24.330   5.4571   7.4158   2.5897   7.4158   2.5897  ?   ?    24.330   5.4571  ?   ?       ?      ? 
1 1 1  -14   54    2 f   9.1411   4.2797  -1.2595   1.9507  -1.2595   1.9507  ?   ?    9.1411   4.2797  ?   ?       ?      ? 
1 1 1  -14   54    3 o   16.669   4.8736   3.3884   1.7265   3.3884   1.7265  ?   ?    16.669   4.8736  ?   ?       ?      ? 
1 1 1  -14   54    4 f   12.112   5.1716   0.8448   2.2180   0.8448   2.2180  ?   ?    12.112   5.1716  ?   ?       ?      ? 
1 1 1  -14   54    5 o   8.2025   4.0180  -3.4744   2.2272  -3.4744   2.2272  ?   ?    8.2025   4.0180  ?   ?       ?      ? 
1 1 1  -14   54    6 o   13.625   4.8853   2.1166   1.6957   2.1166   1.6957  ?   ?    13.625   4.8853  ?   ?       ?      ? 
1 1 1  -14   54    7 o   9.9079   4.5316  -0.6574   2.0306  -0.6574   2.0306  ?   ?    9.9079   4.5316  ?   ?       ?      ? 
1 1 1  -14   54    8 o   16.021   5.0818   3.1795   1.8248   3.1795   1.8248  ?   ?    16.021   5.0818  ?   ?       ?      ? 
1 1 1  -14   54    9 o   8.6741   4.1899  -2.5651   2.1965  -2.5651   2.1965  ?   ?    8.6741   4.1899  ?   ?       ?      ? 
1 1 1  -14   54   10 o   14.601   5.7389   2.4299   2.4484   2.4299   2.4484  ?   ?    14.601   5.7389  ?   ?       ?      ? 
1 1 1  -14   54   11 o   22.064   6.0563   6.6355   2.7525   6.6355   2.7525  ?   ?    22.064   6.0563  ?   ?       ?      ? 
1 1 1  -14   54   12 o   11.193   4.8266   0.6390   1.9661   0.6390   1.9661  ?   ?    11.193   4.8266  ?   ?       ?      ? 
1 1 1  -14   55    1 o   25.499   3.8432   7.2745   1.9599   7.2745   1.9599  ?   ?    25.499   3.8432  ?   ?       ?      ? 
1 1 1  -14   55    2 o   12.874   5.0613   1.6650   1.9046   1.6650   1.9046  ?   ?    12.874   5.0613  ?   ?       ?      ? 
1 1 1  -14   55    3 o   13.753   5.7692   1.6804   2.6788   1.6804   2.6788  ?   ?    13.753   5.7692  ?   ?       ?      ? 
1 1 1  -14   55    4 o   16.045   5.2322   3.2256   1.9261   3.2256   1.9261  ?   ?    16.045   5.2322  ?   ?       ?      ? 
1 1 1  -14   55    5 o   22.906   5.7719   6.8874   2.6450   6.8874   2.6450  ?   ?    22.906   5.7719  ?   ?       ?      ? 
1 1 1  -14   55    6 o   15.975   5.8294   3.2686   2.4238   3.2686   2.4238  ?   ?    15.975   5.8294  ?   ?       ?      ? 
1 1 1  -14   55    7 o   11.344   5.3669  -1.7019   3.2563  -1.7019   3.2563  ?   ?    11.344   5.3669  ?   ?       ?      ? 
1 1 1  -14   55    8 o   22.214   5.5099   6.4512   2.4392   6.4512   2.4392  ?   ?    22.214   5.5099  ?   ?       ?      ? 
1 1 1  -13    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    0    8 o  292.936   3.9132  858.780   22.917  858.780   22.917  858.780   22.917  292.936   3.9132  292.936   3.9132 0.000000 0.000000 
1 1 1  -13    0    9 o   66.569   1.5108   44.384   2.0091   44.384   2.0091   44.384   2.0091   66.569   1.5108   66.569   1.5108 0.000000 0.000000 
1 1 1  -13    0   10 o  869.799   13.998  7601.20  243.364  7601.20  243.364  7601.20  243.364  869.799   13.998  869.799   13.998 0.000000 0.000000 
1 1 1  -13    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    0   12 o  124.398   2.1029  154.899   5.2285  154.899   5.2285  154.899   5.2285  124.398   2.1029  124.398   2.1029 0.000000 0.000000 
1 1 1  -13    0   13 o  289.698   3.7866  840.062   21.931  840.062   21.931  840.062   21.931  289.698   3.7866  289.698   3.7866 0.000000 0.000000 
1 1 1  -13    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    0   16 o  160.920   2.4764  259.224   7.9657  259.224   7.9657  259.224   7.9657  160.920   2.4764  160.920   2.4764 0.000000 0.000000 
1 1 1  -13    0   17 o   62.191   1.4094   38.741   1.7510   38.741   1.7510   38.741   1.7510   62.191   1.4094   62.191   1.4094 0.000000 0.000000 
1 1 1  -13    0   18 o  223.942   3.2334  502.173   14.475  502.173   14.475  502.173   14.475  223.942   3.2334  223.942   3.2334 0.000000 0.000000 
1 1 1  -13    0   19 o  163.219   2.5309  266.726   8.2575  266.726   8.2575  266.726   8.2575  163.219   2.5309  163.219   2.5309 0.000000 0.000000 
1 1 1  -13    0   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    0   21 o  330.963   4.2825  1097.52   28.336  1097.52   28.336  1097.52   28.336  330.963   4.2825  330.963   4.2825 0.000000 0.000000 
1 1 1  -13    0   22 o  160.557   2.7081  258.183   8.6907  258.183   8.6907  258.183   8.6907  160.557   2.7081  160.557   2.7081 0.000000 0.000000 
1 1 1  -13    0   23 o   45.875   1.8920   21.160   1.7295   21.160   1.7295   21.160   1.7295   45.875   1.8920   45.875   1.8920 0.000000 0.000000 
1 1 1  -13    0   24 o   31.648   2.0960   10.153   1.3148   10.153   1.3148   10.153   1.3148   31.648   2.0960   31.648   2.0960 0.000000 0.000000 
1 1 1  -13    0   25 o   31.200   3.2481   10.064   1.9876   10.064   1.9876   10.064   1.9876   31.200   3.2481   31.200   3.2481 0.000000 0.000000 
1 1 1  -13    0   26 o  112.526   1.9984  126.858   4.4943  126.858   4.4943  126.858   4.4943  112.526   1.9984  112.526   1.9984 0.000000 0.000000 
1 1 1  -13    0   27 o   32.964   2.0908   11.010   1.3670   11.010   1.3670   11.010   1.3670   32.964   2.0908   32.964   2.0908 0.000000 0.000000 
1 1 1  -13    0   28 o   63.385   1.8403   40.326   2.3286   40.326   2.3286   40.326   2.3286   63.385   1.8403   63.385   1.8403 0.000000 0.000000 
1 1 1  -13    0   29 o   57.709   1.5195   33.405   1.7510   33.405   1.7510   33.405   1.7510   57.709   1.5195   57.709   1.5195 0.000000 0.000000 
1 1 1  -13    0   30 o   20.262   3.6108   4.4667   1.3332   4.4667   1.3332   4.4667   1.3332   20.262   3.6108   20.262   3.6108 0.000000 0.000000 
1 1 1  -13    0   31 o   6.6536   4.0927   0.3963   1.0322   0.3963   1.0322   0.3963   1.0322   6.6536   4.0927   6.6536   4.0927 0.000000 0.000000 
1 1 1  -13    0   32 o   20.459   3.0424   4.3899   1.1919   4.3899   1.1919   4.3899   1.1919   20.459   3.0424   20.459   3.0424 0.000000 0.000000 
1 1 1  -13    0   33 o   47.567   1.8630   22.794   1.7664   22.794   1.7664   22.794   1.7664   47.567   1.8630   47.567   1.8630 0.000000 0.000000 
1 1 1  -13    0   34 o   53.506   1.8623   28.834   1.9876   28.834   1.9876   28.834   1.9876   53.506   1.8623   53.506   1.8623 0.000000 0.000000 
1 1 1  -13    0   35 o   71.907   1.9706   52.073   2.8293   52.073   2.8293   52.073   2.8293   71.907   1.9706   71.907   1.9706 0.000000 0.000000 
1 1 1  -13    0   36 o   56.363   1.9537   32.056   2.1965   32.056   2.1965   32.056   2.1965   56.363   1.9537   56.363   1.9537 0.000000 0.000000 
1 1 1  -13    0   37 o   52.084   2.0268   27.439   2.1043   27.439   2.1043   27.439   2.1043   52.084   2.0268   52.084   2.0268 0.000000 0.000000 
1 1 1  -13    0   38 o   7.2388   4.6513   0.2396   1.4838   0.2396   1.4838   0.2396   1.4838   7.2388   4.6513   7.2388   4.6513 0.000000 0.000000 
1 1 1  -13    0   39 o   11.766   6.1470   2.2364   1.8739   2.2364   1.8739   2.2364   1.8739   11.766   6.1470   11.766   6.1470 0.000000 0.000000 
1 1 1  -13    0   40 o   11.551   6.3207   2.1719   2.0552   2.1719   2.0552   2.1719   2.0552   11.551   6.3207   11.551   6.3207 0.000000 0.000000 
1 1 1  -13    0   41 o   10.379   5.7424   1.7326   1.7172   1.7326   1.7172   1.7326   1.7172   10.379   5.7424   10.379   5.7424 0.000000 0.000000 
1 1 1  -13    0   42 o   16.006   5.7598   3.6342   1.6835   3.6342   1.6835   3.6342   1.6835   16.006   5.7598   16.006   5.7598 0.000000 0.000000 
1 1 1  -13    0   43 o   10.706   5.3171   1.8801   1.3640   1.8801   1.3640   1.8801   1.3640   10.706   5.3171   10.706   5.3171 0.000000 0.000000 
1 1 1  -13    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    1    5 f  138.557   1.9857  191.268   3.8762  175.810   7.2653  208.948   8.3098  132.579   2.7400  144.533   2.8747 -11.95401 3.971301 
1 1 1  -13    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    1    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    1    8 o  692.954   8.4126  4801.87   82.041  5215.67  177.408  4445.89  152.617  720.496   12.312  665.412   11.468 55.08344 16.82512 
1 1 1  -13    1    9 o  147.449   1.6396  216.720   3.4047  203.609   6.3744  231.751   7.3083  142.679   2.2338  152.219   2.4006 -9.539413 3.279141 
1 1 1  -13    1   10 o  171.090   1.8757  288.284   4.4688  246.783   7.8735  342.755   10.334  157.073   2.5063  185.107   2.7914 -28.03401 3.751483 
1 1 1  -13    1   11 o  253.798   3.4115   0.0000   0.0000  ?   ?   644.502   17.317  ?   ?   253.798   3.4115      ?      ? 
1 1 1  -13    1   12 o  126.567   2.0170   0.0000   0.0000  ?   ?   160.229   5.1057  ?   ?   126.567   2.0170      ?      ? 
1 1 1  -13    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    1   14 o   52.853   1.5344   0.0000   0.0000  ?   ?    27.940   1.6220  ?   ?    52.853   1.5344      ?      ? 
1 1 1  -13    1   15 f  182.800   2.3267  335.253   5.8718  340.522   10.482  328.541   13.351  184.461   2.8412  181.139   3.6853 3.322052 4.653327 
1 1 1  -13    1   16 o   45.284   1.1118   20.615   0.7070   22.748   1.3855   18.392   1.4438   47.689   1.4526   42.879   1.6836 4.810226 2.223645 
1 1 1  -13    1   17 o   91.513   1.3326   83.059   1.7112   72.355   3.1212   96.049   3.7878   85.044   1.8350   97.982   1.9329 -12.93813 2.665213 
1 1 1  -13    1   18 o   46.047   1.1806   21.083   0.7646   23.928   1.6620   18.659   1.4162   48.906   1.6991   43.188   1.6395 5.717888 2.361167 
1 1 1  -13    1   19 o  165.725   1.7960  274.715   4.1829  277.976   8.9794  271.872   7.8305  166.635   2.6943  164.815   2.3755 1.819717 3.592032 
1 1 1  -13    1   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    1   21 o   16.099   2.4055   2.6596   0.5425   1.9814   1.0537   3.3792   1.1182   13.829   3.7257   18.369   3.0437 -4.540401 4.810925 
1 1 1  -13    1   22 o  190.000   2.0021  361.641   5.3756  381.167   10.841  342.436   10.663  195.094   2.7784  184.906   2.8833 10.18782 4.004148 
1 1 1  -13    1   23 o  193.708   1.9489  375.676   5.3370  388.377   10.890  363.470   10.466  196.916   2.7652  190.499   2.7471 6.417053 3.897779 
1 1 1  -13    1   24 o   63.830   1.1367   40.770   1.0260   41.195   2.0582   40.348   2.0459   64.162   1.6039   63.498   1.6110 0.6639061 2.273322 
1 1 1  -13    1   25 o   57.027   1.5399   32.473   1.2384   35.144   2.6296   30.096   2.3409   59.235   2.2197   54.820   2.1351 4.415157 3.079829 
1 1 1  -13    1   26 o   85.113   1.2035   72.151   1.4407   62.082   2.6849   83.810   3.1089   78.739   1.7049   91.487   1.6991 -12.74767 2.407008 
1 1 1  -13    1   27 o   63.688   1.1800   40.439   1.0582   36.784   1.9753   44.658   2.2794   60.605   1.6296   66.772   1.7069 -6.167072 2.359909 
1 1 1  -13    1   28 o  117.929   1.5508  138.840   2.5562  147.573   5.7078  131.758   4.6295  121.239   2.3539  114.619   2.0195 6.620621 3.101521 
1 1 1  -13    1   29 o   77.318   1.1720   59.843   1.2797   57.170   2.4607   62.739   2.6665   75.525   1.6290   79.112   1.6853 -3.587067 2.343909 
1 1 1  -13    1   30 o   34.572   1.2924   11.997   0.6259   11.944   1.3578   12.042   1.1612   34.492   1.9683   34.653   1.6755 -0.1603508 2.584870 
1 1 1  -13    1   31 o   37.321   1.3843   13.931   0.7278   15.403   1.5606   12.644   1.3640   39.158   1.9927   35.484   1.9219 3.673820 2.768509 
1 1 1  -13    1   32 o   35.040   1.3716   12.341   0.6796   12.297   1.3486   12.386   1.3701   34.978   1.9278   35.102   1.9516 -0.1242371 2.743228 
1 1 1  -13    1   33 o   59.423   1.3279   34.939   1.0996   43.672   2.5252   28.204   1.9476   65.885   1.9163   52.960   1.8388 12.92528 2.655843 
1 1 1  -13    1   34 o   69.288   1.2657   48.206   1.2304   49.914   2.6819   46.759   2.2733   70.390   1.9050   68.187   1.6669 2.202118 2.531350 
1 1 1  -13    1   35 o   50.822   1.4811   26.278   1.0544   22.324   2.1197   30.192   2.0982   46.949   2.2574   54.695   1.9181 -7.745766 2.962264 
1 1 1  -13    1   36 o   47.658   1.5421   22.940   1.0247   23.919   2.2979   22.152   1.8493   48.514   2.3682   46.802   1.9757 1.711891 3.084135 
1 1 1  -13    1   37 o   53.779   1.4865   29.502   1.1213   25.071   2.2333   33.970   2.2518   49.645   2.2493   57.913   1.9441 -8.267681 2.973033 
1 1 1  -13    1   38 o   12.803   3.1947   1.6268   0.7159   1.6773   1.5852   1.5852   1.3056   13.104   4.7208   12.502   4.3055 0.6025248 6.389315 
1 1 1  -13    1   39 o   40.334   1.6888   16.790   0.9565   18.460   1.8739   15.050   1.9538   42.470   2.2061   38.198   2.5575 4.272678 3.377535 
1 1 1  -13    1   40 o   21.808   2.7439   5.2820   0.8120   4.2209   1.6681   6.2884   1.5821   19.225   4.4270   24.392   3.2430 -5.167341 5.487734 
1 1 1  -13    1   41 o   45.293   1.4820   21.079   0.9404   21.062   1.7449   21.098   2.0398   45.369   1.9230   45.217   2.2556 0.1526794 2.964047 
1 1 1  -13    1   42 o   30.770   2.3387   10.184   1.0134   8.9825   1.9907   11.431   2.0644   28.822   3.4533   32.718   3.1548 -3.895720 4.677422 
1 1 1  -13    1   43 o   37.945   1.8335   15.107   0.9791   16.383   2.1166   14.008   1.8217   39.357   2.6890   36.533   2.4932 2.823879 3.667004 
1 1 1  -13    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    2    4 o  369.028   3.4679  1360.87   18.052  1318.58   34.379  1407.63   38.013  363.007   4.7353  375.048   5.0677 -12.04050 6.935756 
1 1 1  -13    2    5 o  362.343   3.3374  1314.07   17.095  1291.32   34.529  1336.38   33.856  359.232   4.8060  365.454   4.6321 -6.222382 6.674872 
1 1 1  -13    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    2    8 o  183.432   2.3879  338.188   5.9911  325.739   13.898  347.621   10.531  180.440   3.8511  186.423   2.8244 -5.982239 4.775785 
1 1 1  -13    2    9 o  254.508   2.3479  645.701   8.3829  678.927   18.358  617.779   15.428  260.505   3.5236  248.510   3.1040 11.99594 4.695806 
1 1 1  -13    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    2   11 o  515.596   4.4761  2660.66   32.603  2537.52   62.970  2792.87   67.609  503.251   6.2563  527.941   6.4030 -24.68973 8.952105 
1 1 1  -13    2   12 o  231.297   2.3359  533.612   7.5752  557.518   16.607  513.561   13.928  236.035   3.5180  226.558   3.0739 9.477234 4.671720 
1 1 1  -13    2   13 o  125.208   1.3779  156.641   2.4281  153.910   4.5711  159.735   5.1794  124.047   1.8425  126.369   2.0493 -2.322113 2.755808 
1 1 1  -13    2   14 o  252.459   2.4712  635.812   8.7670  670.682   19.037  606.047   16.251  258.840   3.6774  246.077   3.3020 12.76355 4.942306 
1 1 1  -13    2   15 o   58.282   1.3273   34.699   1.0246   37.727   1.7510   30.428   2.4699   61.416   1.4255   55.148   2.2393 6.268173 2.654567 
1 1 1  -13    2   16 o   84.477   1.1698   66.383   1.2947   49.456   2.0029   97.330   3.6618   70.317   1.4242   98.637   1.8562 -28.31992 2.339644 
1 1 1  -13    2   17 o  330.693   3.1628  1091.80   14.722  1015.62   27.433  1180.04   31.774  318.322   4.3090  343.063   4.6309 -24.74069 6.325535 
1 1 1  -13    2   18 o  111.788   1.4417  123.544   2.2454  140.661   5.1548  110.334   3.9782  118.562   2.1739  105.014   1.8941 13.54784 2.883332 
1 1 1  -13    2   19 o  103.412   1.2798  105.525   1.8484  129.826   4.1933   86.369   3.3055  113.912   1.8406   92.913   1.7788 20.99911 2.559659 
1 1 1  -13    2   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    2   21 o  191.825   1.9491  369.271   5.2702  394.567   10.377  343.167   10.709  198.527   2.6135  185.122   2.8924 13.40518 3.898287 
1 1 1  -13    2   22 o  171.031   1.7159  291.255   4.1151  272.388   7.5233  314.035   9.0839  164.961   2.2803  177.101   2.5646 -12.13971 3.431782 
1 1 1  -13    2   23 o   67.544   1.1279   45.623   1.0769   47.115   2.2057   44.200   2.1043   68.622   1.6071   66.466   1.5830 2.156410 2.255840 
1 1 1  -13    2   24 o   23.385   2.3188   5.6773   0.6748   12.663   1.7019   1.0875   1.1182   35.558   2.3931   11.212   3.9723 24.34644 4.637503 
1 1 1  -13    2   25 o   68.808   1.5554   47.134   1.5044   42.685   2.7740   52.405   3.2870   65.286   2.1245   72.330   2.2722 -7.044502 3.110726 
1 1 1  -13    2   26 o  100.384   1.3150  100.432   1.8580   91.297   3.4560  111.053   4.0182   95.477   1.8099  105.292   1.9081 -9.815834 2.629918 
1 1 1  -13    2   27 o  129.398   1.4265  167.005   2.5960  181.936   5.6433  154.285   4.8077  134.717   2.0945  124.080   1.9373 10.63682 2.853091 
1 1 1  -13    2   28 o   80.981   1.2040   64.967   1.3615   57.511   2.4299   74.468   3.0966   75.766   1.6036   86.195   1.7963 -10.42926 2.407908 
1 1 1  -13    2   29 o   60.402   1.3164   36.579   1.1239   38.471   2.2948   34.763   2.2026   61.933   1.8526   58.871   1.8707 3.061954 2.632829 
1 1 1  -13    2   30 o   92.498   1.3603   85.865   1.7766   85.386   3.4345   86.378   3.6803   92.241   1.8617   92.754   1.9839 -0.5122299 2.720601 
1 1 1  -13    2   31 o   47.449   1.4064   22.217   0.9274   18.745   1.6220   26.852   2.1658   43.209   1.8770   51.689   2.0950 -8.480682 2.812800 
1 1 1  -13    2   32 f   50.330   1.3653   25.483   0.9681   25.906   1.8555   25.021   2.0244   50.781   1.8270   49.879   2.0294 0.9015503 2.730588 
1 1 1  -13    2   33 f   49.195   1.2666   24.314   0.8792   23.928   1.6835   24.736   1.8401   48.796   1.7250   49.594   1.8552 -0.7978783 2.533265 
1 1 1  -13    2   34 o   42.170   1.3354   17.876   0.7948   16.365   1.5206   19.532   1.6650   40.306   1.8864   44.033   1.8906 -3.727322 2.670752 
1 1 1  -13    2   35 o   64.157   1.3164   41.377   1.1906   45.625   2.5344   37.614   2.2456   67.245   1.8845   61.069   1.8386 6.175808 2.632790 
1 1 1  -13    2   36 o   52.856   1.4842   28.349   1.1037   29.319   2.1135   27.289   2.3101   53.846   1.9626   51.866   2.2270 1.980675 2.968388 
1 1 1  -13    2   37 o   26.638   2.3702   7.4490   0.8738   8.2698   1.6374   6.5096   1.8739   28.357   2.8871   24.920   3.7599 3.437006 4.740483 
1 1 1  -13    2   38 o   16.067   2.7717   2.7886   0.7200   4.6049   1.3855   0.8233   1.4991   20.994   3.2997   11.139   4.4543 9.854547 5.543365 
1 1 1  -13    2   39 o   9.1236   2.8844  -0.4512   0.7622   0.0184   1.3302  -1.0813   1.7848   9.1481   3.9576   9.0991   4.1972 0.4901218E-01 5.768806 
1 1 1  -13    2   40 o   30.842   2.5256   10.180   1.0949   8.6753   2.1258   11.778   2.2579   28.391   3.7439   33.293   3.3910 -4.902290 5.051278 
1 1 1  -13    2   41 o   16.591   3.0681   3.2135   0.7672   1.9692   1.5852   4.3807   1.4868   13.445   4.7330   19.738   3.9054 -6.293015 6.136226 
1 1 1  -13    2   42 o   16.945   3.3273   3.4244   0.8417   4.1626   1.6681   2.6726   1.6988   18.825   4.4876   15.065   4.9138 3.759893 6.654618 
1 1 1  -13    2   43 o   10.297   3.1331   0.2201   0.8533   0.9400   1.6005  -0.6021   1.8278   11.132   4.5422   9.4617   4.3166 1.670069 6.266109 
1 1 1  -13    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    3    3 o  244.353   4.6321   0.0000   0.0000  ?   ?   597.445   22.638  ?   ?   244.353   4.6321      ?      ? 
1 1 1  -13    3    4 o  330.117   2.9828  1090.33   13.925  1086.38   27.900  1094.28   27.802  329.519   4.2334  330.716   4.2032 -1.197327 5.965667 
1 1 1  -13    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    3    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    3    8 o  388.945   4.2729  1479.40   20.134  1626.76   60.801  1406.44   30.103  402.963   7.5442  374.928   4.0144 28.03455 8.545840 
1 1 1  -13    3    9 o   43.608   1.7048   19.019   1.4868   19.019   1.4868  ?   ?    43.608   1.7048  ?   ?       ?      ? 
1 1 1  -13    3   10 o  254.640   2.3463  642.792   8.3327  589.117   14.872  711.192   18.951  242.669   3.0642  266.610   3.5541 -23.94138 4.692617 
1 1 1  -13    3   11 o  104.538   1.3427  108.920   1.9735  115.439   4.2762  103.333   3.6649  107.432   1.9902  101.644   1.8028 5.787643 2.685328 
1 1 1  -13    3   12 o  155.677   2.5910  242.448   8.0671  242.448   8.0671  ?   ?   155.677   2.5910  ?   ?       ?      ? 
1 1 1  -13    3   13 o  187.678   2.5960   0.0000   0.0000  ?   ?   352.386   9.7444  ?   ?   187.678   2.5960      ?      ? 
1 1 1  -13    3   14 f   81.618   2.3185   0.0000   0.0000  ?   ?    66.644   3.7847  ?   ?    81.618   2.3185      ?      ? 
1 1 1  -13    3   15 o   77.062   1.3657   56.937   1.2494   52.338   1.8248   66.927   3.9629   72.339   1.2613   81.785   2.4227 -9.445694 2.731390 
1 1 1  -13    3   16 o   65.423   1.1607   42.751   1.0700   37.349   2.0490   48.654   2.2395   61.104   1.6767   69.742   1.6055 -8.638069 2.321409 
1 1 1  -13    3   17 o  227.483   2.3604  517.713   7.5852  499.845   14.650  536.896   15.729  223.422   3.2786  231.543   3.3965 -8.121292 4.720746 
1 1 1  -13    3   18 o  232.979   2.3804  543.330   7.8372  558.443   16.134  529.053   15.240  236.122   3.4165  229.836   3.3154 6.286438 4.760727 
1 1 1  -13    3   19 o   61.078   1.1110   37.548   0.9480   30.016   1.8555   45.416   1.9384   54.775   1.6937   67.381   1.4384 -12.60574 2.222095 
1 1 1  -13    3   20 o   36.507   2.5330   13.341   1.3068   13.971   2.6911   12.746   2.5405   37.344   3.6031   35.669   3.5612 1.674969 5.066014 
1 1 1  -13    3   21 o  178.248   1.8456  318.086   4.6486  318.373   9.0900  317.786   9.5140  178.335   2.5486  178.161   2.6701 0.1737061 3.691137 
1 1 1  -13    3   22 o  106.993   1.3968  113.724   2.0913  124.671   4.6787  104.875   3.7816  111.610   2.0960  102.376   1.8469 9.234337 2.793626 
1 1 1  -13    3   23 o   60.704   1.3089   36.863   1.1231   35.282   2.2026   38.507   2.2917   59.377   1.8548   62.032   1.8472 -2.655060 2.617702 
1 1 1  -13    3   24 o   34.199   1.8157   11.884   0.8297   17.971   1.8217   6.7922   1.5237   42.367   2.1499   26.032   2.9266 16.33419 3.631392 
1 1 1  -13    3   25 o  193.383   2.0704  373.549   5.6417  410.993   12.079  340.734   10.586  202.429   2.9835  184.336   2.8714 18.09299 4.140829 
1 1 1  -13    3   26 o   55.146   1.2878   30.151   0.9952   35.365   2.2211   25.918   1.8033   59.419   1.8690   50.873   1.7723 8.546932 2.575693 
1 1 1  -13    3   27 o   59.729   1.1871   35.679   0.9984   34.769   1.8801   36.710   2.1289   58.922   1.5954   60.535   1.7584 -1.613281 2.374272 
1 1 1  -13    3   28 f   48.133   1.3149   23.061   0.8884   20.834   1.6251   25.746   1.9599   45.592   1.7822   50.673   1.9339 -5.080242 2.629872 
1 1 1  -13    3   29 o  113.804   2.1757  130.047   4.9521  130.047   4.9521  ?   ?   113.804   2.1757  ?   ?       ?      ? 
1 1 1  -13    3   30 o   79.954   1.2651   63.747   1.4085   67.977   3.1949   60.411   2.5190   82.288   1.9413   77.619   1.6227 4.669373 2.530151 
1 1 1  -13    3   31 o  117.757   1.6109  139.280   2.6779  145.908   5.6095  133.226   5.1241  120.418   2.3292  115.097   2.2260 5.320969 3.221811 
1 1 1  -13    3   32 o   30.403   1.6132   9.3298   0.6641   5.7047   1.2042   13.787   1.4807   23.778   2.5322   37.028   1.9995 -13.24952 3.226437 
1 1 1  -13    3   33 o   54.600   1.3171   29.648   1.0052   26.035   1.8002   34.216   2.2764   50.891   1.7687   58.308   1.9520 -7.416893 2.634107 
1 1 1  -13    3   34 o   39.282   1.5913   15.590   0.8767   15.544   1.6312   15.643   1.8954   39.250   2.0780   39.314   2.4106 -0.6345749E-01 3.182630 
1 1 1  -13    3   35 o   65.786   1.3838   43.735   1.2846   47.853   2.6081   39.739   2.5313   68.860   1.8938   62.713   2.0182 6.147072 2.767592 
1 1 1  -13    3   36 o   63.438   1.3604   40.291   1.2018   44.608   2.7494   36.938   2.1350   66.374   2.0712   60.501   1.7645 5.872772 2.720856 
1 1 1  -13    3   37 o   25.309   2.6897   6.9813   0.8969   5.2408   1.8924   8.5494   1.7050   21.808   4.4924   28.810   2.9590 -7.002108 5.379362 
1 1 1  -13    3   38 f   23.398   2.2861   5.7377   0.7503   4.9244   1.4991   6.5526   1.5022   21.660   3.4606   25.137   2.9880 -3.477161 4.572125 
1 1 1  -13    3   39 o   26.755   2.1197   7.4588   0.8007   6.8475   1.5452   8.1162   1.6620   25.612   3.0166   27.898   2.9786 -2.286657 4.239340 
1 1 1  -13    3   40 o   10.307   3.2615  -0.5526   0.9835  -1.4623   1.8278   0.5069   2.1289   8.7791   4.1160   11.835   5.0604 -3.055762 6.522993 
1 1 1  -13    3   41 o   43.096   1.5069   19.380   0.8982   22.776   1.7357   15.738   1.8616   47.220   1.8379   38.971   2.3885 8.248905 3.013707 
1 1 1  -13    3   42 o   13.271   3.4730   1.6981   0.9234   2.6542   1.6589   0.4977   2.0828   15.016   4.8536   11.525   4.9687 3.491110 6.945918 
1 1 1  -13    3   43 o   33.709   2.0349   11.913   0.9552   14.973   2.2026   9.5693   1.6865   37.419   2.9432   30.000   2.8109 7.419113 4.069820 
1 1 1  -13    4    1 o  569.748   4.8258  3250.07   38.880  3318.96   78.551  3182.56   76.984  575.726   6.8219  563.771   6.8276 11.95483 9.651677 
1 1 1  -13    4    2 o  514.737   4.3989  2637.73   31.772  2453.32   58.211  2859.35   69.952  495.068   5.8791  534.406   6.5449 -39.33752 8.797703 
1 1 1  -13    4    3 o  163.696   2.0057  267.315   4.6307  250.706   8.7644  285.920   9.8181  158.320   2.7679  169.072   2.9035 -10.75180 4.011488 
1 1 1  -13    4    4 o  224.361   3.0457  505.179   9.1778  512.053   15.563  495.298   22.370  226.248   3.4393  222.473   5.0276 3.774673 6.091468 
1 1 1  -13    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    4    7 o  495.961   6.5002  2464.17   45.424  2427.76   86.163  2504.77   96.071  492.148   8.7538  499.773   9.6114 -7.625122 13.00032 
1 1 1  -13    4    8 o  136.593   1.9453  187.333   3.7300  175.208   7.8182  198.396   7.1332  132.347   2.9537  140.838   2.5324 -8.490906 3.890670 
1 1 1  -13    4    9 o  191.988   2.0023  369.586   5.4181  337.228   10.896  401.587   10.777  183.608   2.9673  200.369   2.6892 -16.76163 4.004566 
1 1 1  -13    4   10 o  395.688   3.4885  1559.61   19.423  1713.07   42.099  1428.16   36.059  413.656   5.0886  377.720   4.7733 35.93655 6.976960 
1 1 1  -13    4   11 o  255.275   2.4384  652.588   8.7920  675.769   17.348  628.767   17.827  259.880   3.3376  250.670   3.5558 9.210373 4.876845 
1 1 1  -13    4   12 o  375.221   3.3612  1399.79   17.641  1527.85   39.509  1296.47   31.872  390.583   5.0577  359.858   4.4284 30.72513 6.722423 
1 1 1  -13    4   13 o  168.698   1.7643  283.456   4.1893  308.502   9.0501  261.869   7.7998  175.603   2.5769  161.792   2.4104 13.81094 3.528519 
1 1 1  -13    4   14 o  219.914   2.3169  483.094   6.7280  479.597   11.068  488.515   17.157  218.940   2.5277  220.887   3.8837 -1.947586 4.633828 
1 1 1  -13    4   15 o  379.812   4.1314  1431.07   20.920  1365.80   34.459  1531.92   53.247  369.156   4.6672  390.467   6.8184 -21.31161 8.262744 
1 1 1  -13    4   16 o  222.753   2.3093  494.248   7.2412  439.692   13.498  557.383   15.621  209.564   3.2206  235.942   3.3104 -26.37779 4.618516 
1 1 1  -13    4   17 o  409.339   5.3637   0.0000   0.0000  ?   ?   1681.69   43.911  ?   ?   409.339   5.3637      ?      ? 
1 1 1  -13    4   18 o   76.600   1.1851   58.730   1.2783   50.980   2.4822   66.960   2.6358   71.385   1.7386   81.814   1.6108 -10.42940 2.370113 
1 1 1  -13    4   19 o  102.931   1.3983  105.868   2.0189   86.274   3.8246  127.777   4.2762   92.854   2.0595  113.008   1.8920 -20.15376 2.796636 
1 1 1  -13    4   20 o  187.611   2.0880  352.564   5.5357  335.084   11.032  370.170   11.111  182.936   3.0151  192.285   2.8893 -9.348892 4.176021 
1 1 1  -13    4   21 o  125.149   2.0754   0.0000   0.0000  ?   ?   156.736   5.1947  ?   ?   125.149   2.0754      ?      ? 
1 1 1  -13    4   22 o   70.834   1.3093   50.178   1.3083   50.928   2.7402   49.493   2.5037   71.339   1.9206   70.330   1.7799 1.008499 2.618555 
1 1 1  -13    4   23 o  121.400   1.4936  147.635   2.5572  163.661   5.2163  132.222   5.0166  127.872   2.0396  114.929   2.1825 12.94385 2.987187 
1 1 1  -13    4   24 o  243.495   2.4582  588.820   8.3780  674.918   18.831  519.816   15.093  259.331   3.6308  227.658   3.3148 31.67363 4.916315 
1 1 1  -13    4   25 o   84.429   1.3582   71.288   1.6199   67.685   3.1273   75.159   3.3608   82.220   1.9018   86.639   1.9395 -4.418587 2.716352 
1 1 1  -13    4   26 o  121.260   1.5504  147.445   2.6564  155.590   5.3422  139.389   5.2838  124.599   2.1438  117.921   2.2404 6.677513 3.100831 
1 1 1  -13    4   27 o   75.822   1.2589   57.533   1.3480   55.554   2.5928   59.677   2.8078   74.468   1.7409   77.176   1.8191 -2.707359 2.517877 
1 1 1  -13    4   28 o   44.675   1.2309   19.652   0.7642   23.682   1.7848   16.635   1.3363   48.605   1.8361   40.746   1.6398 7.858654 2.461729 
1 1 1  -13    4   29 o   14.827   2.5880   2.3077   0.5574   3.2164   1.1336   1.4285   1.0967   17.565   3.3471   12.088   3.9481 5.476357 5.175962 
1 1 1  -13    4   30 o   30.295   1.9362   9.7589   0.7626   5.4866   1.5360   13.971   1.5145   23.291   3.2974   37.298   2.0303 -14.00677 3.872303 
1 1 1  -13    4   31 o   38.303   1.4178   14.745   0.7641   14.641   1.6189   14.838   1.4469   38.165   2.1210   38.441   1.8820 -0.2765083 2.835562 
1 1 1  -13    4   32 o  123.550   1.5083  153.073   2.6227  163.587   5.6555  143.982   4.8906  127.459   2.2186  119.640   2.0439 7.819069 3.016545 
1 1 1  -13    4   33 o   43.834   1.3048   19.316   0.8082   18.168   1.5790   20.521   1.6558   42.498   1.8577   45.170   1.8328 -2.672016 2.609681 
1 1 1  -13    4   34 o   41.183   1.4518   17.186   0.8385   20.069   1.7019   14.386   1.6527   44.628   1.9068   37.738   2.1897 6.889366 2.903567 
1 1 1  -13    4   35 o   11.294   3.0661   0.9587   0.6868   1.0691   1.3025   0.8356   1.4531   11.375   4.2538   11.214   4.4168 0.1610813 6.132106 
1 1 1  -13    4   36 o   16.110   2.8157   2.8314   0.6449   2.2241   1.3148   3.4161   1.2657   14.392   4.2669   17.829   3.6752 -3.436490 5.631413 
1 1 1  -13    4   37 o   39.423   1.5145   15.783   0.8437   16.798   1.7234   14.810   1.6527   40.670   2.1187   38.176   2.1646 2.494671 3.028969 
1 1 1  -13    4   38 o   10.612   2.8141   0.5857   0.6525   1.8155   1.2534  -0.7496   1.3609   13.058   4.2187   8.1663   3.7254 4.891968 5.628144 
1 1 1  -13    4   39 o   19.290   2.7250   4.0944   0.7159   4.3223   1.4991   3.8861   1.3701   19.784   3.9284   18.796   3.7776 0.9875393 5.449985 
1 1 1  -13    4   40 o   24.832   2.6545   6.7488   0.9017   6.0334   1.8555   7.4250   1.7541   23.212   4.1463   26.452   3.3157 -3.239735 5.308965 
1 1 1  -13    4   41 o   32.454   2.2528   11.744   0.9223   8.8504   2.2487   13.756   1.5636   28.352   3.9656   36.557   2.1387 -8.204308 4.505582 
1 1 1  -13    4   42 o   28.482   2.4220   9.0583   0.9043   10.644   1.6036   7.0072   2.0736   31.937   2.5105   25.028   4.1426 6.909626 4.843966 
1 1 1  -13    4   43 o   17.686   3.3215   3.7861   0.8334   3.5451   1.4838   4.0950   1.9016   17.273   4.3054   18.100   5.0589 -0.8262749 6.642943 
1 1 1  -13    5    1 o  373.937   3.3231  1398.91   17.563  1411.35   35.942  1387.03   34.345  375.558   4.7852  372.317   4.6123 3.241028 6.646182 
1 1 1  -13    5    2 o  279.168   2.7941  777.974   11.009  835.123   23.154  726.171   20.988  288.919   4.0069  269.418   3.8950 19.50143 5.588109 
1 1 1  -13    5    3 f  134.314   2.7295  180.852   5.1697  167.488   10.442  193.957   10.239  129.387   4.0351  139.242   3.6767 -9.854233 5.458916 
1 1 1  -13    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    5    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    5    6 o  538.656   10.117   0.0000   0.0000  ?   ?   2910.33  108.988  ?   ?   538.656   10.117      ?      ? 
1 1 1  -13    5    7 o  250.398   2.8044  627.857   9.6257  623.450   22.435  631.170   16.859  249.611   4.4940  251.186   3.3559 -1.575912 5.608719 
1 1 1  -13    5    8 o  411.798   7.2317  1698.83   59.560  1698.83   59.560  ?   ?   411.798   7.2317  ?   ?       ?      ? 
1 1 1  -13    5    9 o  325.230   2.9828  1045.86   13.459  1172.15   31.307  950.636   23.608  342.225   4.5740  308.235   3.8296 33.99026 5.965506 
1 1 1  -13    5   10 o  209.932   2.1128  440.817   6.2710  425.576   12.368  456.493   12.721  206.252   2.9982  213.613   2.9776 -7.360992 4.225597 
1 1 1  -13    5   11 o  145.453   1.5462  208.979   3.1340  185.257   5.5511  239.739   7.1977  136.094   2.0394  154.812   2.3247 -18.71860 3.092459 
1 1 1  -13    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    5   13 o  190.427   2.0527  362.869   5.5273  370.253   11.065  355.501   11.044  192.364   2.8761  188.491   2.9295 3.873093 4.105414 
1 1 1  -13    5   14 o  164.958   2.3353  255.261   4.5962  223.297   6.6632  326.335   14.816  149.400   2.2300  180.517   4.1038 -31.11752 4.670577 
1 1 1  -13    5   15 o  128.450   1.7499  163.602   2.7935  160.011   4.2977  170.272   7.9810  126.476   1.6990  130.424   3.0597 -3.947495 3.499745 
1 1 1  -13    5   16 o   91.887   1.3928   82.318   1.6676   75.571   2.6419   93.865   4.5220   86.920   1.5197   96.853   2.3344 -9.933266 2.785546 
1 1 1  -13    5   17 o  196.574   1.9807  386.693   5.5041  403.679   11.204  370.289   10.820  200.817   2.7895  192.331   2.8128 8.485931 3.961426 
1 1 1  -13    5   18 o  156.310   1.6393  242.973   3.6018  218.560   6.6386  271.927   7.8735  147.785   2.2460  164.835   2.3883 -17.05035 3.278518 
1 1 1  -13    5   19 o  106.682   2.0056   0.0000   0.0000  ?   ?   113.879   4.2793  ?   ?   106.682   2.0056      ?      ? 
1 1 1  -13    5   20 o  202.458   3.0931  410.450   12.525  410.450   12.525  ?   ?   202.458   3.0931  ?   ?       ?      ? 
1 1 1  -13    5   21 o  158.688   1.8507  252.118   4.1533  254.226   8.3220  250.018   8.2913  159.351   2.6112  158.026   2.6234 1.325363 3.701460 
1 1 1  -13    5   22 o  132.987   1.6108  176.779   3.0176  181.884   6.4143  172.244   5.6986  134.791   2.3794  131.182   2.1720 3.608749 3.221635 
1 1 1  -13    5   23 o  197.957   2.0129  392.091   5.6275  409.460   11.720  376.046   10.826  202.163   2.8986  193.752   2.7937 8.411499 4.025733 
1 1 1  -13    5   24 o  118.057   1.6036  138.193   2.6470  123.774   4.7524  156.322   5.9750  111.184   2.1372  124.930   2.3914 -13.74649 3.207191 
1 1 1  -13    5   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    5   26 o   72.236   1.2610   52.365   1.2790   50.694   2.7156   53.852   2.4177   71.136   1.9088   73.335   1.6484 -2.198853 2.521994 
1 1 1  -13    5   27 o   36.477   1.4509   13.238   0.7426   11.889   1.3548   14.875   1.6435   34.439   1.9669   38.514   2.1336 -4.074940 2.901891 
1 1 1  -13    5   28 o  122.202   1.5623  149.111   2.6858  163.670   5.8307  136.676   4.9797  127.690   2.2831  116.714   2.1333 10.97569 3.124684 
1 1 1  -13    5   29 o   96.309   1.4295   92.014   1.9205  105.050   4.3868   81.863   3.4161  102.285   2.1444   90.334   1.8908 11.95044 2.858950 
1 1 1  -13    5   30 o   43.598   1.4925   19.135   0.9120   19.596   1.7080   18.607   1.9569   44.180   1.9331   43.017   2.2745 1.162342 2.984975 
1 1 1  -13    5   31 o   26.078   1.7994   6.7182   0.6385   4.2578   1.1090   10.058   1.5053   20.547   2.6986   31.610   2.3810 -11.06224 3.598884 
1 1 1  -13    5   32 o   95.304   1.4872   90.633   1.9796  100.030   4.4728   83.171   3.5512   99.658   2.2441   90.951   1.9523 8.706467 2.974445 
1 1 1  -13    5   33 o   26.998   2.0085   7.2799   0.7556   5.7323   1.3455   9.2621   1.7234   23.777   2.8295   30.220   2.8514 -6.443157 4.017081 
1 1 1  -13    5   34 o   61.820   1.3329   38.449   1.1591   32.643   2.2088   44.860   2.4392   56.903   1.9408   66.738   1.8274 -9.834541 2.665757 
1 1 1  -13    5   35 o   28.808   1.8860   8.1732   0.7383   5.3115   1.2472   12.325   1.8094   22.821   2.7327   34.795   2.6001 -11.97400 3.772026 
1 1 1  -13    5   36 o   62.056   1.3115   38.726   1.1456   35.491   2.1320   42.483   2.4760   59.287   1.7980   64.825   1.9098 -5.537685 2.622984 
1 1 1  -13    5   37 o   12.204   3.2446   0.7667   0.8773  -1.1796   1.9599   2.3439   1.5882   9.6322   4.4250   14.776   4.7465 -5.143955 6.489175 
1 1 1  -13    5   38 o   80.139   1.4771   65.327   1.6686   63.686   3.1672   67.154   3.5267   79.136   2.0011   81.141   2.1732 -2.005234 2.954172 
1 1 1  -13    5   39 o   34.546   1.8234   12.311   0.8906   12.638   1.8155   11.996   1.7480   34.990   2.5944   34.102   2.5628 0.8874435 3.646806 
1 1 1  -13    5   40 o   33.828   2.1244   12.028   1.0017   12.048   1.8309   12.002   2.2118   34.022   2.6907   33.633   3.2882 0.3894043 4.248811 
1 1 1  -13    5   41 o   38.884   1.7198   15.642   0.9407   16.801   2.0367   14.647   1.7480   40.154   2.5362   37.614   2.3235 2.539593 3.439619 
1 1 1  -13    5   42 o   12.777   3.4796   1.5942   0.8825   1.9630   1.9016   1.2749   1.6466   13.603   5.1290   11.951   4.7035 1.652164 6.959146 
1 1 1  -13    5   43 o   36.414   1.7190   13.895   0.8816   15.769   1.8186   12.131   1.7111   38.858   2.3401   33.969   2.5186 4.888927 3.437921 
1 1 1  -13    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    6    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    6    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    6    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    6    6 o  288.485   3.4716  834.135   13.399  839.589   22.539  826.140   33.042  289.690   3.8902  287.281   5.7509 2.408630 6.943106 
1 1 1  -13    6    7 o  562.503   6.1141  3181.39   46.533  3115.77  111.483  3228.39   79.872  557.277   10.002  567.729   7.0343 -10.45154 12.22828 
1 1 1  -13    6    8 o  339.674   3.8641  1179.06   16.312  1072.51   44.569  1240.56   25.728  327.217   6.8103  352.131   3.6532 -24.91397 7.728215 
1 1 1  -13    6    9 o  144.613   1.6443  204.686   3.2963  166.745   5.7139  256.417   7.7906  129.117   2.2127  160.110   2.4329 -30.99373 3.288609 
1 1 1  -13    6   10 o  509.267   4.3646  2598.45   31.433  2637.22   63.016  2559.87   62.715  513.062   6.1412  505.471   6.2036 7.590240 8.729176 
1 1 1  -13    6   11 o  256.513   2.3395  658.411   8.4863  668.630   17.013  648.241   16.933  258.500   3.2907  254.527   3.3263 3.973511 4.678993 
1 1 1  -13    6   12 o  222.945   2.2067  496.720   6.9471  517.831   14.491  477.278   13.345  227.487   3.1849  218.403   3.0551 9.083740 4.413311 
1 1 1  -13    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    6   14 o  146.872   2.0295  215.459   4.1286  212.370   7.3544  219.411   9.4126  145.687   2.5240  148.057   3.1787 -2.370270 4.058923 
1 1 1  -13    6   15 o  249.875   2.8437  602.044   8.7175  551.350   13.038  704.341   26.309  234.710   2.7774  265.040   4.9631 -30.33000 5.687398 
1 1 1  -13    6   16 o  201.245   2.2441  403.163   5.9952  394.306   9.8857  416.812   15.234  198.499   2.4901  203.991   3.7340 -5.492783 4.488135 
1 1 1  -13    6   17 o  159.374   1.6901  252.564   3.7861  283.346   8.2790  226.624   6.9765  168.262   2.4602  150.487   2.3180 17.77444 3.380152 
1 1 1  -13    6   18 o  283.099   2.6894  802.825   10.760  789.294   20.954  817.105   22.115  280.659   3.7330  285.539   3.8726 -4.879730 5.378852 
1 1 1  -13    6   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    6   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    6   21 o  149.030   1.7346  222.150   3.6523  215.074   7.0656  229.721   7.5602  146.579   2.4102  151.482   2.4954 -4.903458 3.469294 
1 1 1  -13    6   22 o   18.602   2.3031   3.4298   0.5808   4.6111   1.3885   2.5805   0.9984   21.452   3.2365   15.753   3.2775 5.698957 4.606148 
1 1 1  -13    6   23 o  285.562   2.7420  818.032   11.070  796.852   21.765  839.958   22.530  281.805   3.8617  289.319   3.8936 -7.513702 5.483919 
1 1 1  -13    6   24 o  205.030   2.0992  420.699   6.0771  447.071   12.709  396.534   11.646  211.170   3.0092  198.890   2.9277 12.27971 4.198406 
1 1 1  -13    6   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    6   26 o  140.099   2.3046   0.0000   0.0000  ?   ?   196.798   6.4573  ?   ?   140.099   2.3046      ?      ? 
1 1 1  -13    6   27 o   71.311   1.1514   50.913   1.1586   45.856   2.2487   56.288   2.3900   67.658   1.6618   74.965   1.5941 -7.307472 2.302770 
1 1 1  -13    6   28 o  197.844   2.0656  394.415   5.7684  421.002   11.514  367.721   11.560  204.579   2.8140  191.109   3.0244 13.47037 4.131107 
1 1 1  -13    6   29 o   21.362   1.9751   4.6435   0.5862   4.0704   1.2472   5.1517   1.1059   20.088   3.1044   22.636   2.4428 -2.548592 3.950292 
1 1 1  -13    6   30 o   33.059   1.5003   10.984   0.6937   8.6661   1.3148   13.572   1.4684   29.358   2.2393   36.760   1.9973 -7.402344 3.000578 
1 1 1  -13    6   31 o   50.339   1.1630   25.376   0.8252   24.493   1.5606   26.367   1.7510   49.417   1.5790   51.260   1.7080 -1.842693 2.326032 
1 1 1  -13    6   32 o   92.641   1.3260   86.249   1.7368   85.346   3.4191   87.180   3.5297   92.154   1.8551   93.129   1.8951 -0.9748306 2.651939 
1 1 1  -13    6   33 o   13.500   2.3976   1.3092   0.5689  -0.6728   0.9400   4.3469   1.4408   6.6932   3.0705   20.307   3.6831 -13.61359 4.795118 
1 1 1  -13    6   34 o   37.943   1.4652   14.454   0.7767   15.428   1.7388   13.667   1.4039   39.065   2.2255   36.822   1.9064 2.242950 2.930346 
1 1 1  -13    6   35 o   64.818   1.3432   42.429   1.2311   41.635   2.4576   43.226   2.4668   64.205   1.9139   65.430   1.8851 -1.225128 2.686328 
1 1 1  -13    6   36 o   66.892   1.5244   43.117   1.3446   35.211   2.1166   56.887   3.6864   59.050   1.7922   74.733   2.4664 -15.68283 3.048768 
1 1 1  -13    6   37 o   27.840   2.0592   8.0134   0.7985   8.3190   1.4746   7.6523   1.7418   28.507   2.5863   27.173   3.2051 1.333979 4.118447 
1 1 1  -13    6   38 o   12.462   3.4396   1.2423   0.8610   1.0260   1.5299   1.5206   1.9692   11.587   4.5411   13.337   5.1673 -1.750321 6.879168 
1 1 1  -13    6   39 o   10.258   3.2263  -0.3381   0.9420  -0.0461   1.8033  -0.6574   1.9722   10.417   4.5574   10.098   4.5679 0.3185987 6.452604 
1 1 1  -13    6   40 o   27.174   2.2129   7.7414   0.8446   6.6232   1.5544   9.0716   1.8493   25.054   3.1022   29.294   3.1565 -4.240252 4.425775 
1 1 1  -13    6   41 o   40.491   2.0724   17.425   1.1669   18.361   2.1627   16.328   2.5344   41.927   2.5791   39.055   3.2446 2.871849 4.144783 
1 1 1  -13    6   42 o   10.542   3.3152  -0.0820   0.9934  -0.0983   2.1105  -0.0676   1.8770   10.786   4.8076   10.298   4.5663 0.4879608 6.630489 
1 1 1  -13    6   43 o   13.042   3.2065   1.9264   0.7325   2.2211   1.3486   1.5759   1.6036   13.740   4.3698   12.345   4.6937 1.394434 6.412946 
1 1 1  -13    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    7    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    7    5 f  327.156   4.3200  1065.82   19.751  1009.65   35.727  1135.26   44.166  317.597   5.6246  336.716   6.5584 -19.11874 8.639949 
1 1 1  -13    7    6 o  429.410   3.8136  1845.66   23.152  1845.43   46.968  1845.88   45.659  429.379   5.4693  429.442   5.3161 -0.6356812E-01 7.627174 
1 1 1  -13    7    7 o  211.079   2.5231  435.646   6.3586  476.525   19.584  415.991   9.4157  218.218   4.4872  203.940   2.3084 14.27834 5.046220 
1 1 1  -13    7    8 o   59.133   1.6024   37.202   1.2187   24.619   2.7617   47.140   2.1811   49.610   2.7834   68.655   1.5885 -19.04504 3.204798 
1 1 1  -13    7    9 o  164.767   1.7218  271.579   4.0026  244.113   7.8090  300.460   8.2114  156.219   2.4994  173.316   2.3689 -17.09660 3.443650 
1 1 1  -13    7   10 o  107.523   1.4004  115.422   2.1111  118.410   4.6049  112.893   3.8984  108.804   2.1162  106.242   1.8347 2.561989 2.800741 
1 1 1  -13    7   11 o  178.813   1.9385  318.039   4.8594  344.193   10.749  296.460   8.8689  185.479   2.8976  172.147   2.5760 13.33205 3.877076 
1 1 1  -13    7   12 o  160.342   2.4341  257.197   7.8059  257.197   7.8059  ?   ?   160.342   2.4341  ?   ?       ?      ? 
1 1 1  -13    7   13 o  176.585   1.8901  312.083   4.6534  311.117   10.300  312.880   8.4879  176.326   2.9208  176.844   2.3998 -0.5180664 3.780273 
1 1 1  -13    7   14 o  228.628   2.6565  522.598   8.1664  518.934   13.778  527.929   20.051  227.700   3.0254  229.555   4.3674 -1.854568 5.312919 
1 1 1  -13    7   15 o  166.573   2.0766  265.300   4.3780  233.825   6.6693  325.438   12.743  152.873   2.1813  180.274   3.5342 -27.40085 4.153202 
1 1 1  -13    7   16 o  203.762   2.4633  407.808   6.7182  375.558   11.025  458.112   17.197  193.698   2.8460  213.826   4.0213 -20.12764 4.926517 
1 1 1  -13    7   17 o  198.127   2.3981  384.503   6.2253  356.005   9.9471  432.172   16.638  188.592   2.6372  207.662   4.0060 -19.07010 4.796139 
1 1 1  -13    7   18 f  107.088   1.3680  115.029   2.0487  118.220   3.8093  111.317   4.4329  108.704   1.7521  105.472   2.1014 3.231834 2.736065 
1 1 1  -13    7   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    7   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    7   21 o  154.767   2.8067   0.0000   0.0000  ?   ?   239.871   8.6876  ?   ?   154.767   2.8067      ?      ? 
1 1 1  -13    7   22 o   90.556   1.2271   81.906   1.5689   86.888   3.2870   77.356   3.0013   93.185   1.7637   87.927   1.7067 5.258347 2.454298 
1 1 1  -13    7   23 o   60.902   1.7806   0.0000   0.0000  ?   ?    37.119   2.1688  ?   ?    60.902   1.7806      ?      ? 
1 1 1  -13    7   24 f   79.768   1.6329   0.0000   0.0000  ?   ?    63.679   2.6051  ?   ?    79.768   1.6329      ?      ? 
1 1 1  -13    7   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    7   26 o   9.2070   2.6904   0.0406   0.6013   0.7373   1.1059  -0.7895   1.3179   10.245   3.8971   8.1693   3.7104 2.075497 5.380888 
1 1 1  -13    7   27 o   95.990   1.3702   92.376   1.8591   96.774   3.7571   88.068   3.6803   98.255   1.9119   93.725   1.9633 4.529945 2.740430 
1 1 1  -13    7   28 o   44.575   1.4692   19.960   0.9245   20.880   1.8217   19.013   1.8770   45.625   1.9964   43.526   2.1562 2.099472 2.938471 
1 1 1  -13    7   29 o   8.6458   2.7174  -0.6408   0.6855  -1.5084   1.5360   0.0584   1.2380   8.1021   3.7940   9.1895   3.8915 -1.087429 5.434886 
1 1 1  -13    7   30 o   22.844   1.8781   5.2273   0.5982   3.9875   1.0998   6.7062   1.3117   19.884   2.7655   25.804   2.5418 -5.919493 3.756136 
1 1 1  -13    7   31 o   32.173   1.9051   10.566   0.8419   11.446   1.5268   9.4833   1.8770   33.727   2.2635   30.619   3.0650 3.107334 3.810198 
1 1 1  -13    7   32 o   39.953   1.4080   16.111   0.7913   14.832   1.6251   17.326   1.5421   38.386   2.1168   41.520   1.8571 -3.133854 2.815977 
1 1 1  -13    7   33 o   32.754   1.5561   10.836   0.7168   10.605   1.5145   11.044   1.3609   32.403   2.3370   33.104   2.0555 -0.7014618 3.112283 
1 1 1  -13    7   34 o  106.798   1.5771  115.187   2.3775  126.477   4.9398  104.712   4.5834  111.848   2.2083  101.747   2.2524 10.10014 3.154283 
1 1 1  -13    7   35 o   89.861   1.4259   81.255   1.7806   77.973   3.1764   85.441   4.0520   87.905   1.8067   91.816   2.2066 -3.910980 2.851884 
1 1 1  -13    7   36 o   32.570   1.5375   10.741   0.7056   9.4126   1.3455   12.205   1.4838   30.450   2.2094   34.690   2.1386 -4.240181 3.074955 
1 1 1  -13    7   37 o   43.435   1.6154   19.182   0.9863   18.613   1.8401   19.839   2.1258   42.788   2.1503   44.082   2.4112 -1.293476 3.230757 
1 1 1  -13    7   38 o   38.989   1.5359   15.516   0.8459   15.332   1.7326   15.692   1.6527   38.740   2.2362   39.239   2.1060 -0.4983864 3.071776 
1 1 1  -13    7   39 o   45.777   1.7415   21.548   1.1270   22.435   2.3009   20.696   2.2088   46.699   2.4636   44.854   2.4622 1.845448 3.483021 
1 1 1  -13    7   40 o   29.945   1.9936   9.3818   0.8437   9.3850   1.7234   9.3788   1.6527   29.921   2.8799   29.969   2.7574 -0.4771233E-01 3.987138 
1 1 1  -13    7   41 o   37.872   1.9858   15.299   1.0371   16.985   1.9292   13.339   2.2426   40.427   2.3860   35.316   3.1750 5.111614 3.971619 
1 1 1  -13    7   42 o   11.406   3.2600   0.3177   0.9447   2.2456   1.7664  -1.8985   2.0306   14.010   4.9897   8.8017   4.1968 5.207909 6.520008 
1 1 1  -13    7   43 o   23.378   3.0338   6.2671   0.9602   3.5666   1.6773   9.8826   2.2456   17.029   4.7485   29.726   3.7772 -12.69710 6.067569 
1 1 1  -13    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    8    3 o  519.896   6.5340   0.0000   0.0000  ?   ?   2706.40   67.940  ?   ?   519.896   6.5340      ?      ? 
1 1 1  -13    8    4 o  462.383   5.5735  2128.49   36.132  1966.52   65.882  2325.20   80.013  443.076   7.4346  481.690   8.3055 -38.61444 11.14694 
1 1 1  -13    8    5 o  194.454   2.0476  378.743   5.6201  354.241   11.299  402.991   11.182  188.186   3.0020  200.721   2.7855 -12.53557 4.095251 
1 1 1  -13    8    6 o  190.104   1.8840  360.897   5.0552  378.018   10.611  345.317   9.6553  194.402   2.7291  185.806   2.5982 8.596588 3.768089 
1 1 1  -13    8    7 o  440.036   4.3650  1969.15   25.413  1793.50   62.260  2090.29   42.940  423.066   7.3582  457.007   4.6980 -33.94101 8.730096 
1 1 1  -13    8    8 o  364.120   3.9083  1334.40   17.694  1304.01   49.496  1351.31   27.537  360.747   6.8602  367.491   3.7467 -6.744080 7.816645 
1 1 1  -13    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    8   10 o  238.925   2.2802  569.583   7.6802  607.365   16.349  536.110   14.484  246.373   3.3180  231.478   3.1287 14.89496 4.560449 
1 1 1  -13    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    8   12 o  228.900   2.1861  524.048   7.0719  536.177   14.537  512.557   13.772  231.475   3.1400  226.324   3.0425 5.151352 4.372227 
1 1 1  -13    8   13 o   54.962   1.2118   29.249   0.9113   37.623   2.2671   23.621   1.5237   61.329   1.8484   48.596   1.5677 12.73258 2.423672 
1 1 1  -13    8   14 o  212.221   2.5570  447.020   6.9954  435.167   11.127  467.091   18.841  208.530   2.6679  215.911   4.3630 -7.381073 5.114081 
1 1 1  -13    8   15 o  184.206   2.2337  330.353   5.2215  305.863   8.0640  375.340   14.813  174.837   2.3062  193.575   3.8262 -18.73889 4.467456 
1 1 1  -13    8   16 o   90.447   1.3181   81.915   1.5583   82.161   2.5405   81.525   4.0305   90.631   1.4016   90.263   2.2326 0.3684921 2.636104 
1 1 1  -13    8   17 o  150.643   2.0125  233.168   4.0344  261.006   7.0318  195.699   9.4648  161.504   2.1770  139.781   3.3856 21.72253 4.025099 
1 1 1  -13    8   18 o  161.193   1.7637  259.098   4.0012  277.635   8.6354  243.093   7.4557  166.540   2.5926  155.847   2.3920 10.69212 3.527493 
1 1 1  -13    8   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    8   20 o  215.884   2.9638  466.760   9.0372  501.338   18.739  434.552   17.455  223.597   4.1904  208.171   4.1925 15.42545 5.927597 
1 1 1  -13    8   21 o   71.711   1.2864   51.472   1.3041   53.026   2.6020   49.911   2.6143   72.797   1.7871   70.625   1.8508 2.172112 2.572814 
1 1 1  -13    8   22 o   69.447   1.2052   48.308   1.1801   43.137   2.3194   53.665   2.4023   65.658   1.7662   73.236   1.6401 -7.578255 2.410301 
1 1 1  -13    8   23 o  244.277   2.4563  596.076   8.4406  558.231   15.683  640.186   18.278  235.946   3.3233  252.609   3.6179 -16.66290 4.912632 
1 1 1  -13    8   24 o   88.478   1.7621   78.357   3.1181   78.357   3.1181  ?   ?    88.478   1.7621  ?   ?       ?      ? 
1 1 1  -13    8   25 o  129.507   1.4655  167.354   2.6480  161.135   4.7831  175.067   5.9320  126.843   1.8854  132.170   2.2441 -5.327797 2.931010 
1 1 1  -13    8   26 o   60.723   1.2029   36.965   1.0306   35.930   2.1228   37.942   2.0029   59.892   1.7721   61.554   1.6270 -1.662174 2.405724 
1 1 1  -13    8   27 o   81.141   1.2712   65.834   1.4545   69.473   3.0843   62.586   2.7525   83.252   1.8524   79.029   1.7415 4.223595 2.542434 
1 1 1  -13    8   28 o   80.791   1.3175   63.973   1.4744   81.131   3.4959   51.459   2.5498   89.938   1.9435   71.645   1.7794 18.29313 2.635099 
1 1 1  -13    8   29 o   62.781   1.2875   39.546   1.1425   39.942   2.2487   39.137   2.3224   63.105   1.7817   62.458   1.8592 0.6473503 2.575099 
1 1 1  -13    8   30 o   26.773   1.7636   7.2389   0.6528   9.6338   1.4008   5.1487   1.2227   30.949   2.2632   22.597   2.7053 8.351496 3.527138 
1 1 1  -13    8   31 o   28.833   1.8128   8.8304   0.6843   12.094   1.3240   5.3391   1.4162   34.697   1.9080   22.968   3.0829 11.72856 3.625562 
1 1 1  -13    8   32 f   65.010   1.3738   42.375   1.2574   40.203   2.3531   44.867   2.7003   63.242   1.8604   66.778   2.0218 -3.536007 2.747547 
1 1 1  -13    8   33 o   22.680   2.8109   5.9607   0.8451   9.7751   1.6527   1.9692   1.7295   31.060   2.6605   14.299   4.9524 16.76098 5.621840 
1 1 1  -13    8   34 o   71.679   1.4734   51.718   1.4887   46.255   2.8140   57.855   3.1611   67.675   2.0790   75.683   2.0884 -8.008232 2.946784 
1 1 1  -13    8   35 f   40.959   1.7552   17.398   0.9877   13.575   2.0552   20.936   1.9016   36.441   2.8199   45.478   2.0907 -9.037140 3.510349 
1 1 1  -13    8   36 o   65.192   1.4165   43.038   1.3022   38.259   2.5313   48.101   2.6819   61.441   2.0600   68.943   1.9450 -7.501255 2.833089 
1 1 1  -13    8   37 o   32.840   1.6797   11.049   0.7739   11.686   1.4776   10.350   1.6251   33.889   2.1801   31.791   2.5559 2.098711 3.359383 
1 1 1  -13    8   38 o   20.400   2.6310   4.5406   0.7277   5.1702   1.3732   3.8308   1.5483   22.279   3.0817   18.521   4.2651 3.758017 5.261931 
1 1 1  -13    8   39 o   18.246   3.0050   3.7935   0.7827   4.7370   1.3978   2.5928   1.7787   21.227   3.2925   15.265   5.0280 5.961459 6.010050 
1 1 1  -13    8   40 o   11.485   3.0066   0.2057   0.8461  -2.7064   1.8524   2.6542   1.5575   7.7976   3.7833   15.173   4.6739 -7.375675 6.013212 
1 1 1  -13    8   41 o   10.802   3.2125   0.1620   0.9141  -1.4653   2.0091   1.5206   1.6773   9.1399   4.2906   12.464   4.7824 -3.324233 6.424988 
1 1 1  -13    8   42 o   13.818   3.1885   2.1863   0.7498   2.8600   1.3855   1.3916   1.6343   15.558   4.3083   12.077   4.7017 3.480668 6.377071 
1 1 1  -13    8   43 o   24.188   4.0207   7.9536   1.3567   9.1853   2.2026   5.9781   3.5328   28.561   3.8560   19.815   7.0566 8.745972 8.041409 
1 1 1  -13    9    1 o  207.237   2.4792  430.021   6.9828  427.281   16.638  432.003   12.033  206.655   4.0255  207.819   2.8951 -1.164246 4.958458 
1 1 1  -13    9    2 o  265.424   2.4775  703.266   9.2812  751.509   19.519  659.533   17.695  274.082   3.5609  256.766   3.4457 17.31610 4.955065 
1 1 1  -13    9    3 o  470.065   4.0836  2212.73   27.133  2157.73   54.691  2266.89   53.846  464.256   5.8902  475.875   5.6576 -11.61932 8.167134 
1 1 1  -13    9    4 o  285.921   2.7266  817.190   11.012  843.411   22.850  792.800   21.255  290.341   3.9349  281.501   3.7753 8.840424 5.453151 
1 1 1  -13    9    5 o  171.924   1.8951  295.602   4.6002  297.203   9.5293  294.107   8.8934  172.373   2.7642  171.475   2.5932 0.8975983 3.790160 
1 1 1  -13    9    6 o  168.739   2.0239  290.717   4.5338  255.114   10.881  316.148   7.7722  159.688   3.4070  177.790   2.1858 -18.10153 4.047833 
1 1 1  -13    9    7 o  399.231   4.2725  1581.11   20.471  1642.94   61.581  1550.32   30.665  404.846   7.6055  393.617   3.8952 11.22873 8.544993 
1 1 1  -13    9    8 o  231.857   2.8674  539.370   8.1440  533.502   23.402  542.502   12.491  230.837   5.0691  232.877   2.6818 -2.040588 5.734763 
1 1 1  -13    9    9 o  416.031   3.6088  1731.11   21.209  1633.60   40.971  1835.78   43.973  403.902   5.0719  428.161   5.1351 -24.25809 7.217561 
1 1 1  -13    9   10 o  191.397   1.9208  365.740   5.1896  341.360   9.9164  392.506   10.887  184.721   2.6842  198.074   2.7483 -13.35344 3.841568 
1 1 1  -13    9   11 o  136.261   1.5835  185.264   3.0250  191.788   6.6171  179.770   5.5726  138.462   2.3895  134.060   2.0784 4.402237 3.166932 
1 1 1  -13    9   12 o  182.878   2.9229  334.657   10.691  334.657   10.691  ?   ?   182.878   2.9229  ?   ?       ?      ? 
1 1 1  -13    9   13 o  191.158   3.0341  365.724   11.600  365.724   11.600  ?   ?   191.158   3.0341  ?   ?       ?      ? 
1 1 1  -13    9   14 o   37.809   1.1409   14.075   0.5974   12.451   1.0383   16.275   1.4070   35.282   1.4715   40.336   1.7441 -5.054626 2.281897 
1 1 1  -13    9   15 o  177.841   2.2675  317.284   5.1565  319.110   8.2176  314.207   13.842  178.581   2.3008  177.100   3.9081 1.480759 4.535056 
1 1 1  -13    9   16 o  136.461   1.7343  185.027   3.2391  177.564   5.5757  195.373   7.7291  133.215   2.0927  139.706   2.7662 -6.491013 3.468634 
1 1 1  -13    9   17 o   93.899   1.3683   86.611   1.6227   82.468   2.5129   94.163   4.5803   90.799   1.3838   96.999   2.3610 -6.199615 2.736651 
1 1 1  -13    9   18 o   65.729   1.1900   43.228   1.1059   43.896   2.1995   42.553   2.2241   66.240   1.6603   65.219   1.7051 1.021523 2.379921 
1 1 1  -13    9   19 o   80.000   1.6265   64.037   1.8398   62.444   3.6342   65.670   3.7263   78.992   2.3003   81.007   2.3000 -2.014511 3.252931 
1 1 1  -13    9   20 o  119.126   1.5614  141.392   2.6198  156.340   5.6340  128.400   4.8968  124.983   2.2539  113.270   2.1616 11.71335 3.122895 
1 1 1  -13    9   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13    9   22 o   34.729   1.2286   11.863   0.5916   13.984   1.3916   10.294   1.0291   37.381   1.8614   32.076   1.6042 5.305206 2.457270 
1 1 1  -13    9   23 o  139.926   1.7259  193.818   3.3701  221.774   7.6892  172.004   5.9996  148.791   2.5839  131.061   2.2889 17.73036 3.451865 
1 1 1  -13    9   24 o  101.940   2.0447   0.0000   0.0000  ?   ?   104.058   4.1687  ?   ?   101.940   2.0447      ?      ? 
1 1 1  -13    9   25 o  122.321   1.5388  149.690   2.6568  157.446   5.5757  142.630   5.0749  125.337   2.2243  119.305   2.1269 6.031548 3.077500 
1 1 1  -13    9   26 o   75.237   1.2393   56.355   1.3108   62.798   2.8631   50.915   2.4177   79.174   1.8081   71.299   1.6954 7.875389 2.478656 
1 1 1  -13    9   27 o  127.252   1.5990  159.960   2.8161  184.707   6.6447  141.757   4.8875  135.620   2.4498  118.884   2.0556 16.73509 3.197937 
1 1 1  -13    9   28 o   22.619   2.4432   5.6555   0.6927   3.1027   1.4715   7.9258   1.3087   17.149   4.2954   28.090   2.3295 -10.94008 4.886393 
1 1 1  -13    9   29 o   97.458   1.4164   94.400   1.9289  106.577   4.3653   84.759   3.4560  103.010   2.1189   91.906   1.8802 11.10407 2.832779 
1 1 1  -13    9   30 o   45.409   1.2676   20.684   0.8134   20.174   1.5821   21.224   1.6742   44.836   1.7643   45.983   1.8205 -1.147404 2.535149 
1 1 1  -13    9   31 o   64.683   1.4880   41.992   1.3579   39.739   2.5805   44.495   2.8662   62.865   2.0524   66.501   2.1550 -3.636280 2.975964 
1 1 1  -13    9   32 o  107.836   1.5426  116.840   2.3464  129.571   4.9428  105.336   4.4667  113.415   2.1791  102.258   2.1840 11.15685 3.085202 
1 1 1  -13    9   33 o   19.305   3.0426   4.0093   0.8089   3.7663   1.6865   4.2332   1.5544   18.679   4.5502   19.931   4.0404 -1.252842 6.085174 
1 1 1  -13    9   34 o   53.375   1.3937   28.797   1.0491   31.365   2.1043   26.244   2.0920   55.772   1.8865   50.978   2.0519 4.794376 2.787348 
1 1 1  -13    9   35 o   76.460   1.4174   59.060   1.5308   61.492   3.1795   56.801   2.9522   77.962   2.0391   74.959   1.9692 3.003426 2.834765 
1 1 1  -13    9   36 o   16.744   3.2629   3.0231   0.7897   3.9997   1.8309   2.2825   1.3885   18.943   4.8196   14.545   4.3997 4.398108 6.525793 
1 1 1  -13    9   37 o   32.436   2.1007   11.154   0.9243   7.8889   1.8862   14.291   1.8125   27.482   3.4317   37.390   2.4237 -9.908365 4.201303 
1 1 1  -13    9   38 o   22.216   3.2901   5.5591   0.9974   5.2623   1.8862   5.8921   2.1166   21.649   4.5054   22.784   4.7958 -1.135534 6.580161 
1 1 1  -13    9   39 o   11.828   2.9959   0.5274   0.7532  -1.4254   1.3271   3.0904   1.7418   7.2220   3.4212   16.434   4.9190 -9.212059 5.991775 
1 1 1  -13    9   40 o   30.558   2.3021   10.380   0.8985   12.303   1.5514   7.7322   2.1350   34.560   2.2444   26.555   4.0200 8.005039 4.604114 
1 1 1  -13    9   41 o   64.989   1.5225   43.576   1.3952   48.882   2.9153   38.707   2.6757   68.810   2.1184   61.168   2.1872 7.641827 3.044902 
1 1 1  -13    9   42 o   29.268   2.4486   9.4184   1.0021   8.0548   2.0244   10.755   1.9845   26.935   3.7580   31.601   3.1399 -4.666363 4.897101 
1 1 1  -13    9   43 o   24.383   4.1226   7.6753   1.3033   7.1393   2.0060   8.6692   3.7202   25.027   4.0077   23.739   7.2057 1.287533 8.245224 
1 1 1  -13   10    1 o  519.232   4.4112  2694.79   32.340  2525.14   61.981  2879.88   67.624  502.183   6.1711  536.282   6.3049 -34.09940 8.822372 
1 1 1  -13   10    2 o  235.178   2.3456  549.796   7.6855  588.174   17.415  519.481   13.756  242.470   3.5912  227.886   3.0183 14.58383 4.691127 
1 1 1  -13   10    3 o  541.733   4.5477  2933.49   34.783  3139.80   72.806  2744.77   66.601  559.928   6.5014  523.537   6.3607 36.39032 9.095400 
1 1 1  -13   10    4 o  692.452   11.410  4817.44  158.024  4817.44  158.024  ?   ?   692.452   11.410  ?   ?       ?      ? 
1 1 1  -13   10    5 o  353.817   3.0894  1252.83   15.458  1268.93   30.907  1236.73   30.923  356.092   4.3398  351.541   4.3982 4.550598 6.178811 
1 1 1  -13   10    6 o  491.223   4.9970  2423.27   30.388  2400.26   85.942  2435.86   47.011  489.136   8.7851  493.310   4.7648 -4.174316 9.994077 
1 1 1  -13   10    7 o  578.540   6.3787  3343.74   48.782  3435.88  124.723  3284.55   80.118  584.621   10.667  572.459   6.9977 12.16150 12.75745 
1 1 1  -13   10    8 o  166.430   1.9435  276.730   4.0988  278.464   11.231  275.733   6.4543  166.824   3.3662  166.036   1.9436 0.7876587 3.887029 
1 1 1  -13   10    9 o  148.382   1.5115  220.095   3.1637  223.473   6.6294  217.012   6.0518  149.469   2.2176  147.296   2.0543 2.173447 3.022934 
1 1 1  -13   10   10 o  211.107   2.0903  445.654   6.2204  451.215   13.099  440.626   11.846  212.356   3.0842  209.859   2.8223 2.496552 4.180624 
1 1 1  -13   10   11 o  262.915   2.4763  691.580   9.1944  699.970   19.043  683.747   17.778  264.450   3.6006  261.380   3.4007 3.069763 4.952669 
1 1 1  -13   10   12 o   28.965   1.9420   9.6402   0.6289   3.7571   1.3056   15.108   1.2134   19.065   3.5565   38.865   1.5611 -19.80063 3.883996 
1 1 1  -13   10   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   10   14 o  128.404   1.6576  160.211   2.7898  144.627   4.4329  186.670   7.5264  120.238   1.8434  136.569   2.7555 -16.33118 3.315267 
1 1 1  -13   10   15 o  107.670   1.3854  118.104   1.9930  127.841   3.4406  104.697   4.7370  113.051   1.5217  102.288   2.3155 10.76288 2.770796 
1 1 1  -13   10   16 o   38.451   1.2862   14.343   0.6804   10.936   1.1551   19.228   1.6558   33.063   1.7468   43.839   1.8885 -10.77550 2.572480 
1 1 1  -13   10   17 o   92.208   1.4581   85.519   1.8437   88.280   3.2625   81.930   4.2394   93.937   1.7365   90.479   2.3427 3.457825 2.916149 
1 1 1  -13   10   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   10   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   10   20 o  113.769   1.5235  129.369   2.4482  121.000   4.7247  138.369   5.0811  109.955   2.1485  117.582   2.1607 -7.626762 3.047028 
1 1 1  -13   10   21 o   67.966   1.2777   45.184   1.2016   56.239   2.8631   37.190   2.0705   74.966   1.9096   60.966   1.6981 14.00003 2.555395 
1 1 1  -13   10   22 o   40.702   1.2539   16.609   0.7166   13.842   1.3885   19.559   1.4807   37.191   1.8668   44.212   1.6745 -7.021240 2.507771 
1 1 1  -13   10   23 o  112.346   1.7344  127.907   2.7005  111.575   5.7876  142.194   5.0627  105.521   2.7424  119.171   2.1241 -13.65088 3.468821 
1 1 1  -13   10   24 o  100.181   1.6978  100.391   2.3329   99.370   4.0704  101.763   5.4651   99.612   2.0431  100.749   2.7122 -1.136757 3.395661 
1 1 1  -13   10   25 o   84.081   1.2931   70.585   1.5332   64.457   2.9000   77.460   3.2532   80.222   1.8075   87.940   1.8497 -7.717438 2.586174 
1 1 1  -13   10   26 o   81.893   1.2401   66.807   1.4244   62.236   2.6051   72.321   3.1427   78.827   1.6524   84.958   1.8495 -6.130409 2.480152 
1 1 1  -13   10   27 o  104.377   1.4588  109.240   2.1501  110.481   4.4544  108.082   4.1564  104.940   2.1224  103.813   2.0019 1.127197 2.917512 
1 1 1  -13   10   28 o   33.926   1.4250   11.582   0.6627   16.189   1.4469   7.6892   1.2227   40.180   1.8005   27.671   2.2092 12.50871 2.850036 
1 1 1  -13   10   29 o   54.174   1.3990   29.213   1.0585   22.803   1.9323   36.978   2.3409   47.654   2.0274   60.695   1.9284 -13.04117 2.798057 
1 1 1  -13   10   30 o   63.754   1.3570   40.785   1.2123   41.223   2.6388   40.412   2.2426   64.050   2.0600   63.457   1.7670 0.5926819 2.713996 
1 1 1  -13   10   31 o  126.539   1.6065  161.260   2.8745  160.285   5.7846  162.223   5.7139  126.151   2.2927  126.928   2.2508 -0.7769165 3.212923 
1 1 1  -13   10   32 f   22.162   2.2981   5.2009   0.6712   6.2484   1.2564   3.9997   1.4408   24.870   2.5260   19.453   3.8398 5.416521 4.596198 
1 1 1  -13   10   33 o   70.672   1.4568   50.389   1.4514   56.433   2.9768   44.639   2.8324   74.830   1.9890   66.515   2.1291 8.314392 2.913662 
1 1 1  -13   10   34 o   35.772   1.5675   12.948   0.7861   10.515   1.4991   15.630   1.6527   32.218   2.3266   39.326   2.1013 -7.108448 3.135032 
1 1 1  -13   10   35 f   46.579   1.4992   21.568   0.9707   16.914   1.7080   27.694   2.2487   40.875   2.0893   52.284   2.1505 -11.40856 2.998313 
1 1 1  -13   10   36 o   33.033   1.7572   11.271   0.7823   11.978   1.3609   10.316   1.8401   34.387   1.9788   31.679   2.9043 2.707752 3.514378 
1 1 1  -13   10   37 o   41.903   1.6908   18.156   0.9750   19.762   1.7818   16.214   2.1535   44.105   2.0199   39.701   2.7121 4.404106 3.381668 
1 1 1  -13   10   38 o   10.492   3.0504   0.5464   0.7287   0.8110   1.3271   0.2243   1.6159   10.655   4.2134   10.328   4.4122 0.3271685 6.100851 
1 1 1  -13   10   39 o   28.541   2.8584   8.9911   1.0925   11.498   2.2272   6.5771   2.1443   32.983   3.3763   24.100   4.6132 8.882759 5.716746 
1 1 1  -13   10   40 o   16.040   3.5609   3.0230   0.8983   3.1027   1.6742   2.9307   1.9384   16.265   4.8133   15.814   5.2489 0.4509745 7.121716 
1 1 1  -13   10   41 o   24.583   2.8618   6.8193   0.9302   6.8874   1.6220   6.7277   2.1811   25.335   3.2012   23.831   4.7446 1.503738 5.723518 
1 1 1  -13   10   42 o   19.267   3.8529   4.7608   1.0968   4.9152   2.0521   4.5834   2.3562   19.840   5.1337   18.694   5.7468 1.145313 7.705871 
1 1 1  -13   10   43 o   20.703   4.2186   5.9079   1.4223   8.8842   2.9430   3.1242   2.7525   25.825   5.8350   15.581   6.0942 10.24422 8.437228 
1 1 1  -13   11    1 o  469.142   4.0269  2198.83   26.584  2122.77   49.766  2286.05   57.069  460.481   5.4037  477.803   5.9720 -17.32254 8.053864 
1 1 1  -13   11    2 o  192.577   1.9555  369.768   5.2763  386.006   11.603  356.226   9.6768  196.438   2.9533  188.716   2.5639 7.721848 3.910951 
1 1 1  -13   11    3 o  534.044   4.4220  2856.66   33.391  2886.00   66.297  2826.88   67.274  536.818   6.1750  531.270   6.3314 5.547363 8.844040 
1 1 1  -13   11    4 o  250.136   2.2800  624.765   8.0411  652.173   17.034  600.259   15.231  255.319   3.3359  244.954   3.1089 10.36525 4.559999 
1 1 1  -13   11    5 o  315.602   2.8101  993.083   12.470  939.555   23.147  1055.60   27.034  306.427   3.7770  324.777   4.1619 -18.35068 5.620218 
1 1 1  -13   11    6 o  268.220   3.0411  736.760   10.307  658.381   27.249  784.441   16.576  256.419   5.3133  280.021   2.9599 -23.60211 6.082108 
1 1 1  -13   11    7 o  184.146   2.1283  341.468   5.4915  300.193   11.268  380.707   10.712  173.213   3.2527  195.079   2.7456 -21.86569 4.256516 
1 1 1  -13   11    8 o  241.330   2.6203  580.516   8.0996  592.005   21.891  573.769   12.856  243.174   4.5011  239.487   2.6841 3.687286 5.240668 
1 1 1  -13   11    9 o  255.758   2.4557  654.910   8.8730  615.143   17.615  695.273   17.879  247.926   3.5524  263.589   3.3915 -15.66246 4.911395 
1 1 1  -13   11   10 o  257.528   2.5253  663.682   9.1681  665.696   19.240  661.849   17.513  257.891   3.7302  257.165   3.4051 0.7261963 5.050684 
1 1 1  -13   11   11 o   18.183   2.2690   3.1620   0.5420   4.5189   1.4653   2.3654   0.8602   21.248   3.4482   15.117   2.9502 6.130733 4.538016 
1 1 1  -13   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   11   13 o  167.939   2.2488  282.919   5.3089  327.647   10.893  240.399   10.356  180.922   3.0105  154.955   3.3415 25.96695 4.497646 
1 1 1  -13   11   14 o  460.532   4.4239  2146.44   26.638  2202.24   43.804  2059.84   67.974  468.687   4.6730  452.377   7.5130 16.30997 8.847714 
1 1 1  -13   11   15 o  270.532   3.0083  730.270   11.037  714.083   18.788  753.318   26.751  267.013   3.5182  274.052   4.8806 -7.038422 6.016535 
1 1 1  -13   11   16 o  272.456   2.8471  743.883   9.9970  743.519   16.030  744.486   26.564  272.511   2.9411  272.401   4.8758 0.1096497 5.694179 
1 1 1  -13   11   17 o   95.553   1.3819   90.772   1.7832   88.077   3.0075   94.697   4.3807   93.831   1.6026   97.275   2.2517 -3.444130 2.763767 
1 1 1  -13   11   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   11   19 o  121.800   2.8992   0.0000   0.0000  ?   ?   148.543   7.0625  ?   ?   121.800   2.8992      ?      ? 
1 1 1  -13   11   20 o  178.951   2.7175   0.0000   0.0000  ?   ?   320.667   9.7259  ?   ?   178.951   2.7175      ?      ? 
1 1 1  -13   11   21 o  111.866   1.4054  125.232   2.2232  126.861   4.4790  123.626   4.4145  112.589   1.9891  111.144   1.9859 1.444572 2.810754 
1 1 1  -13   11   22 o   46.257   1.7201   0.0000   0.0000  ?   ?    21.412   1.5913  ?   ?    46.257   1.7201      ?      ? 
1 1 1  -13   11   23 o  110.262   1.4858  121.744   2.3110  122.026   4.4421  121.439   4.8169  110.401   2.0118  110.124   2.1870 0.2773895 2.971615 
1 1 1  -13   11   24 o  136.210   3.0932   0.0000   0.0000  ?   ?   186.212   8.4265  ?   ?   136.210   3.0932      ?      ? 
1 1 1  -13   11   25 o  123.791   1.5386  152.764   2.6792  169.252   5.8245  138.719   4.9613  129.934   2.2413  117.649   2.1085 12.28537 3.077241 
1 1 1  -13   11   26 o   71.029   1.2232   48.881   1.1900   64.091   2.9522   38.609   1.9937   79.972   1.8458   62.086   1.6056 17.88583 2.446395 
1 1 1  -13   11   27 o   37.296   1.2993   13.939   0.6839   14.107   1.4254   13.784   1.3148   37.509   1.9001   37.084   1.7728 0.4249344 2.598657 
1 1 1  -13   11   28 o   59.864   1.3181   35.419   1.0985   41.595   2.5405   30.714   1.9354   64.383   1.9730   55.345   1.7485 9.037792 2.636257 
1 1 1  -13   11   29 o  117.760   1.6523  139.224   2.7457  132.815   5.2316  146.304   5.7784  114.930   2.2760  120.590   2.3959 -5.659637 3.304621 
1 1 1  -13   11   30 o   76.423   1.2154   58.631   1.3104   64.659   2.6757   52.845   2.5682   80.282   1.6664   72.563   1.7696 7.719315 2.430761 
1 1 1  -13   11   31 o  107.936   1.5405  117.301   2.3505  118.687   4.6449  115.882   4.7585  108.594   2.1386  107.277   2.2179 1.316696 3.081014 
1 1 1  -13   11   32 o   13.502   3.1118   1.6926   0.7407   2.6388   1.3302   0.5038   1.6712   15.733   4.1623   11.270   4.6271 4.462900 6.223697 
1 1 1  -13   11   33 o   11.734   3.0553   1.1648   0.6681   1.0783   1.3210   1.2534   1.3517   11.492   4.2865   11.975   4.3549 -0.4829426 6.110567 
1 1 1  -13   11   34 o   14.730   2.9993   1.9408   0.8226  -0.5253   1.7357   4.1626   1.5636   9.8135   4.3674   19.647   4.1120 -9.833921 5.998556 
1 1 1  -13   11   35 o   60.785   1.4053   36.858   1.1931   45.029   2.7095   30.428   2.1320   66.707   2.0309   54.863   1.9430 11.84415 2.810656 
1 1 1  -13   11   36 o   45.334   1.5884   20.923   1.0116   21.224   1.9077   20.582   2.1535   45.734   2.0856   44.933   2.3963 0.8013268 3.176823 
1 1 1  -13   11   37 o   23.614   2.2625   5.8007   0.7548   6.1010   1.5636   5.5204   1.4592   24.194   3.2314   23.033   3.1677 1.161777 4.525076 
1 1 1  -13   11   38 o   26.321   2.2221   7.3453   0.8099   8.7306   1.5852   5.8982   1.6558   29.037   2.7295   23.605   3.5073 5.432220 4.444283 
1 1 1  -13   11   39 o   42.444   1.7353   18.539   1.0299   18.057   1.8831   19.120   2.2733   41.943   2.2449   42.945   2.6467 -1.001675 3.470546 
1 1 1  -13   11   40 o   26.020   2.5136   7.2764   0.9139   7.5356   2.0214   7.0625   1.6681   26.282   3.8455   25.758   3.2380 0.5240517 5.027208 
1 1 1  -13   11   41 o   11.717   3.4376   0.8707   0.9361   1.4070   1.9876   0.3932   1.7695   12.722   5.1115   10.712   4.5979 2.010726 6.875206 
1 1 1  -13   11   42 o   23.769   2.4856   6.2038   0.8342   6.2577   1.6251   6.1471   1.7142   23.947   3.3930   23.591   3.6331 0.3565331 4.971143 
1 1 1  -13   12    1 o  171.268   1.7627  292.781   4.2609  269.135   8.1439  318.729   8.9364  164.031   2.4824  178.506   2.5031 -14.47426 3.525339 
1 1 1  -13   12    2 o  479.784   4.0314  2305.34   27.349  2287.86   55.112  2322.56   54.291  477.971   5.7652  481.596   5.6366 -3.625580 8.062785 
1 1 1  -13   12    3 o  260.210   2.4609  677.481   9.0501  714.519   18.337  641.387   17.870  267.235   3.4308  253.186   3.5290 14.04887 4.921825 
1 1 1  -13   12    4 o   91.775   1.1632   83.065   1.4900   98.835   3.4068   70.806   2.6481   99.409   1.7135   84.142   1.5736 15.26746 2.326450 
1 1 1  -13   12    5 o  115.399   1.2948  131.017   2.0791  156.884   4.8261  111.440   3.6526  125.242   1.9267  105.557   1.7302 19.68456 2.589530 
1 1 1  -13   12    6 o   80.248   1.5289   58.606   1.2707   78.314   4.9889   51.871   1.7050   88.477   2.8193   72.019   1.1837 16.45831 3.057741 
1 1 1  -13   12    7 o  279.645   2.9275  783.336   11.165  779.068   26.379  786.468   19.360  278.943   4.7284  280.347   3.4528 -1.403656 5.854913 
1 1 1  -13   12    8 o   71.721   1.4964   51.383   1.2068   51.634   3.9291   51.272   1.7418   71.841   2.7346   71.601   1.2163 0.2397537 2.992891 
1 1 1  -13   12    9 o  135.635   2.3283  184.034   6.3160  184.034   6.3160  ?   ?   135.635   2.3283  ?   ?       ?      ? 
1 1 1  -13   12   10 o  266.147   2.5291  711.136   9.4510  675.471   19.916  743.347   17.987  259.758   3.8335  272.535   3.2999 -12.77682 5.058158 
1 1 1  -13   12   11 o  238.699   2.4214  570.768   8.1095  564.523   17.424  576.205   15.170  237.459   3.6689  239.939   3.1611 -2.480392 4.842898 
1 1 1  -13   12   12 o  143.355   2.3476   0.0000   0.0000  ?   ?   205.621   6.7307  ?   ?   143.355   2.3476      ?      ? 
1 1 1  -13   12   13 o  191.833   2.2932  369.133   6.2012  386.878   12.088  350.441   12.733  196.588   3.0745  187.079   3.4032 9.508774 4.586357 
1 1 1  -13   12   14 o   60.412   1.1970   37.281   0.9723   41.251   1.7111   32.056   2.2518   64.220   1.3322   56.605   1.9890 7.615154 2.393966 
1 1 1  -13   12   15 o   83.706   1.3351   70.077   1.5800   72.201   3.2195   68.029   3.1027   84.951   1.8949   82.461   1.8813 2.490456 2.670211 
1 1 1  -13   12   16 o  125.247   1.7351  156.829   3.0304  155.197   5.5081  158.825   6.7369  124.534   2.2115  125.961   2.6742 -1.426582 3.470160 
1 1 1  -13   12   17 o   50.161   1.1139   25.485   0.7652   27.550   1.3763   22.899   1.7234   52.481   1.3112   47.841   1.8012 4.640110 2.227878 
1 1 1  -13   12   18 o   55.761   2.1176   31.572   1.6104   43.668   3.4038   20.708   3.0566   66.051   2.5766   45.470   3.3611 20.58099 4.235117 
1 1 1  -13   12   19 o   73.656   1.2397   54.986   1.2475   59.428   2.2333   49.364   2.8262   77.076   1.4488   70.236   2.0120 6.840141 2.479314 
1 1 1  -13   12   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   12   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   12   22 o   78.323   1.2113   61.295   1.3396   56.531   2.5774   66.450   2.7894   75.159   1.7146   81.487   1.7115 -6.327843 2.422674 
1 1 1  -13   12   23 o  174.464   3.9090   0.0000   0.0000  ?   ?   305.799   13.640  ?   ?   174.464   3.9090      ?      ? 
1 1 1  -13   12   24 o  132.857   2.0968  175.642   3.9077  201.333   8.6692  154.558   7.1147  141.610   3.0609  124.105   2.8664 17.50500 4.193535 
1 1 1  -13   12   25 o  131.680   2.4671  173.946   6.4973  173.946   6.4973  ?   ?   131.680   2.4671  ?   ?       ?      ? 
1 1 1  -13   12   26 o   88.898   1.3864   79.191   1.7376   80.155   3.6557   78.317   3.3116   89.403   2.0445   88.393   1.8732 1.010521 2.772897 
1 1 1  -13   12   27 o   17.233   2.5705   3.0756   0.6242   4.3837   1.3179   1.8985   1.1858   20.857   3.1593   13.609   4.0556 7.247715 5.140966 
1 1 1  -13   12   28 o   34.580   1.5801   12.014   0.7726   11.892   1.5575   12.134   1.5329   34.403   2.2636   34.757   2.2052 -0.3534393 3.160209 
1 1 1  -13   12   29 o   57.979   1.2920   33.756   1.0561   37.746   2.1658   29.958   2.0613   61.332   1.7656   54.626   1.8867 6.705257 2.584017 
1 1 1  -13   12   30 o   40.989   1.4008   16.905   0.8093   18.773   1.6404   15.087   1.5974   43.234   1.8972   38.743   2.0616 4.491760 2.801676 
1 1 1  -13   12   31 o   56.283   1.9404   31.850   2.1842   31.850   2.1842  ?   ?    56.283   1.9404  ?   ?       ?      ? 
1 1 1  -13   12   32 f   19.691   2.5558   4.0569   0.6919   3.3393   1.3670   4.7923   1.4008   17.692   3.9626   21.691   3.2291 -3.998663 5.111650 
1 1 1  -13   12   33 o   17.565   2.7471   3.2849   0.7174   1.3947   1.3916   5.2961   1.4807   12.379   4.4268   22.751   3.2541 -10.37298 5.494168 
1 1 1  -13   12   34 o   19.773   2.5015   4.0529   0.6774   5.2285   1.5237   3.1119   1.2196   22.524   3.3825   17.022   3.6863 5.501207 5.002985 
1 1 1  -13   12   35 o   55.128   1.4815   30.730   1.1420   30.099   2.0890   31.491   2.5190   54.565   1.9142   55.692   2.2616 -1.127689 2.962916 
1 1 1  -13   12   36 o   50.116   1.4267   25.479   1.0107   24.582   2.0214   26.376   2.0214   49.221   2.0534   51.011   1.9813 -1.789890 2.853395 
1 1 1  -13   12   37 o   60.706   1.5009   37.547   1.2877   39.638   2.6112   35.512   2.5405   62.389   2.0927   59.023   2.1522 3.366714 3.001847 
1 1 1  -13   12   38 o   47.054   1.6303   22.593   1.0796   25.037   2.3378   20.496   2.0060   49.374   2.3674   44.734   2.2422 4.640057 3.260682 
1 1 1  -13   12   39 o   35.269   1.8150   12.927   0.8989   12.239   1.8862   13.554   1.7172   34.278   2.7513   36.261   2.3679 -1.982597 3.630000 
1 1 1  -13   12   40 o   12.680   3.2718   1.3449   0.8180  -0.0092   1.4930   2.9860   1.8094   9.4749   4.1461   15.886   5.0625 -6.410862 6.543649 
1 1 1  -13   12   41 o   26.056   2.4027   7.3628   0.8762   8.3620   1.7326   6.3406   1.7725   28.018   3.0919   24.094   3.6785 3.924713 4.805316 
1 1 1  -13   12   42 o   17.489   3.4809   3.8275   0.9440   2.5958   2.1012   4.8323   1.7142   14.766   5.4238   20.212   4.3645 -5.445779 6.961771 
1 1 1  -13   13    1 o  300.493   2.7718  901.507   11.754  839.580   22.367  970.085   24.770  289.648   3.8611  311.339   3.9779 -21.69162 5.543629 
1 1 1  -13   13    2 o   80.020   1.1119   63.911   1.2554   57.775   2.4023   70.628   2.6296   76.005   1.5804   84.036   1.5646 -8.030350 2.223842 
1 1 1  -13   13    3 o  271.059   2.4201  734.982   9.2714  744.090   18.997  726.300   18.109  272.696   3.4832  269.422   3.3608 3.273834 4.840222 
1 1 1  -13   13    4 o  366.668   3.2595  1339.75   16.802  1248.71   31.082  1446.86   36.569  353.191   4.4002  380.145   4.8099 -26.95401 6.518976 
1 1 1  -13   13    5 o  270.767   2.7828  738.445   9.7740  714.123   25.390  753.669   15.891  267.066   4.7535  274.467   2.8950 -7.401489 5.565676 
1 1 1  -13   13    6 o  266.551   3.1444  705.607   10.888  735.421   28.904  687.590   17.467  270.966   5.3336  262.136   3.3317 8.829651 6.288699 
1 1 1  -13   13    7 o  274.239   3.1878  753.137   11.906  752.099   28.269  753.893   20.570  274.023   5.1580  274.454   3.7475 -0.4309387 6.375646 
1 1 1  -13   13    8 o  174.621   2.2979  301.844   4.6230  314.228   14.733  296.181   6.7369  177.165   4.1581  172.077   1.9575 5.087601 4.595807 
1 1 1  -13   13    9 o  132.353   2.0425   0.0000   0.0000  ?   ?   175.227   5.4067  ?   ?   132.353   2.0425      ?      ? 
1 1 1  -13   13   10 o   88.858   1.9239   78.981   3.4191   78.981   3.4191  ?   ?    88.858   1.9239  ?   ?       ?      ? 
1 1 1  -13   13   11 o  149.139   1.8174  220.329   3.6888  236.584   8.9733  208.982   6.2638  153.749   2.9182  144.529   2.1670 9.219894 3.634763 
1 1 1  -13   13   12 o  112.593   1.5440  126.226   2.4221  132.932   5.4651  120.889   4.3499  115.260   2.3708  109.926   1.9786 5.334358 3.087920 
1 1 1  -13   13   13 o  243.700   2.8352  597.763   9.6229  624.285   17.768  566.430   20.991  249.672   3.5584  237.727   4.4149 11.94508 5.670404 
1 1 1  -13   13   14 o  422.889   4.2709  1801.43   22.990  1814.96   36.511  1778.43   62.082  425.524   4.2901  420.254   7.3862 5.269989 8.541746 
1 1 1  -13   13   15 o  230.501   2.5985  519.122   7.4615  487.836   11.376  578.761   21.685  220.768   2.5764  240.234   4.5133 -19.46623 5.196919 
1 1 1  -13   13   16 o   61.154   1.2038   36.863   0.9762   34.824   1.5913   40.099   2.5252   59.004   1.3485   63.305   1.9945 -4.300762 2.407540 
1 1 1  -13   13   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   13   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   13   19 o  165.274   2.2899  276.192   5.2107  294.359   9.4218  253.713   11.658  171.454   2.7476  159.094   3.6639 12.35973 4.579724 
1 1 1  -13   13   20 o  171.498   3.6793   0.0000   0.0000  ?   ?   294.884   12.620  ?   ?   171.498   3.6793      ?      ? 
1 1 1  -13   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   13   22 o  187.012   3.1745  350.684   11.873  350.684   11.873  ?   ?   187.012   3.1745  ?   ?       ?      ? 
1 1 1  -13   13   23 o  132.578   1.6958  175.954   3.1768  186.667   6.5464  165.854   6.1716  136.495   2.3980  128.661   2.3984 7.834259 3.391607 
1 1 1  -13   13   24 o   58.374   1.2602   34.078   1.0362   33.233   1.9569   35.030   2.2026   57.610   1.6984   59.139   1.8623 -1.529182 2.520414 
1 1 1  -13   13   25 o  134.184   2.3878  180.618   6.4082  180.618   6.4082  ?   ?   134.184   2.3878  ?   ?       ?      ? 
1 1 1  -13   13   26 o   66.038   1.1343   43.258   1.0492   38.004   1.8954   49.773   2.3501   61.596   1.5386   70.480   1.6672 -8.884834 2.268654 
1 1 1  -13   13   27 o   96.237   1.3662   92.995   1.8562   99.533   3.7233   86.495   3.7018   99.623   1.8687   92.851   1.9934 6.771935 2.732305 
1 1 1  -13   13   28 o   92.029   1.3869   83.932   1.7827   98.399   4.0581   72.597   3.1795   98.997   2.0496   85.061   1.8690 13.93517 2.773797 
1 1 1  -13   13   29 o   41.692   1.3587   17.383   0.7977   19.845   1.7050   15.219   1.4991   44.455   1.9176   38.929   1.9255 5.525845 2.717482 
1 1 1  -13   13   30 o   86.317   1.3798   74.703   1.6809   80.108   3.5359   69.805   3.2041   89.280   1.9802   83.353   1.9220 5.927101 2.759580 
1 1 1  -13   13   31 o   65.592   1.3580   43.232   1.2545   37.466   2.4146   49.468   2.6112   61.031   1.9782   70.152   1.8611 -9.121071 2.716027 
1 1 1  -13   13   32 o   65.316   1.3814   41.810   1.2412   52.645   3.0259   34.274   2.1043   72.263   2.0937   58.368   1.8026 13.89476 2.762779 
1 1 1  -13   13   33 o   32.351   1.9116   10.891   0.8409   7.4496   1.6712   14.377   1.6927   27.001   3.0947   37.701   2.2449 -10.70019 3.823122 
1 1 1  -13   13   34 o   18.929   2.8657   3.8403   0.7832   1.8831   1.4715   6.0672   1.6742   13.625   4.5732   24.233   3.4545 -10.60748 5.731304 
1 1 1  -13   13   35 o   46.271   1.4584   21.690   0.9527   21.602   1.8401   21.784   1.9753   46.194   1.9917   46.347   2.1310 -0.1525688 2.916854 
1 1 1  -13   13   36 o   28.016   2.1712   8.1195   0.8593   8.3988   1.6988   7.8336   1.7388   28.531   2.9771   27.500   3.1613 1.030750 4.342484 
1 1 1  -13   13   37 o   47.490   1.5054   22.987   1.0052   23.074   2.1443   22.911   1.8924   47.519   2.2562   47.462   1.9935 0.5650330E-01 3.010768 
1 1 1  -13   13   38 o   29.927   1.9979   9.3032   0.8258   9.3573   1.4746   9.2344   1.8770   30.164   2.4443   29.690   3.1610 0.4735203 3.995757 
1 1 1  -13   13   39 o   26.273   2.8252   7.7412   0.9808   5.1487   1.9108   10.476   2.0152   21.091   4.6546   31.456   3.2033 -10.36454 5.650344 
1 1 1  -13   13   40 o   35.406   2.2109   13.347   1.0945   13.323   2.3869   13.366   2.0214   35.187   3.3918   35.624   2.8371 -0.4368973 4.421878 
1 1 1  -13   13   41 o   27.580   2.1066   8.0285   0.8081   7.5510   1.4408   8.6385   1.8401   26.804   2.6876   28.356   3.2447 -1.552151 4.213214 
1 1 1  -13   13   42 o   16.402   4.0790   3.3354   1.1886   3.8185   1.8186   2.4238   3.4314   17.526   4.9632   15.278   6.4746 2.248737 8.158026 
1 1 1  -13   14    1 o  330.069   2.9420  1087.66   13.687  1151.29   29.153  1031.36   25.799  339.133   4.2982  321.004   4.0184 18.12888 5.884072 
1 1 1  -13   14    2 o  288.094   2.5097  830.516   10.222  861.225   20.665  800.455   20.229  293.366   3.5221  282.823   3.5763 10.54266 5.019473 
1 1 1  -13   14    3 o   66.736   1.0070   43.194   0.9244   33.423   1.5667   57.256   2.2548   57.810   1.3551   75.663   1.4901 -17.85297 2.014068 
1 1 1  -13   14    4 o  357.520   3.1102  1279.26   15.719  1224.61   30.898  1335.85   31.998  349.749   4.4172  365.292   4.3798 -15.54324 6.220452 
1 1 1  -13   14    5 o  281.861   2.8279  787.149   10.258  827.688   27.765  763.394   16.269  287.496   4.8287  276.225   2.9449 11.27170 5.655890 
1 1 1  -13   14    6 o  166.499   2.0380  277.224   4.2333  277.853   11.879  276.876   6.5771  166.623   3.5648  166.376   1.9766 0.2475281 4.076077 
1 1 1  -13   14    7 o  210.497   2.3844  427.257   5.9775  492.896   18.770  396.586   8.7706  221.881   4.2297  199.113   2.2024 22.76807 4.768779 
1 1 1  -13   14    8 o  141.874   2.0135  204.844   3.4227  190.980   9.9656  212.097   5.2132  138.130   3.6073  145.618   1.7900 -7.488358 4.027012 
1 1 1  -13   14    9 o  385.248   3.5786  1465.99   18.876  1633.86   45.662  1347.69   32.179  403.679   5.6558  366.818   4.3863 36.86081 7.157293 
1 1 1  -13   14   10 o  387.339   3.5145  1495.15   19.010  1598.57   42.676  1412.06   34.280  399.278   5.3442  375.401   4.5658 23.87708 7.029021 
1 1 1  -13   14   11 o   95.599   1.3430   92.298   1.7714   84.219   3.9291   98.931   3.2256   91.748   2.1412   99.450   1.6217 -7.701599 2.686048 
1 1 1  -13   14   12 o   84.813   1.2523   72.347   1.4898   65.265   3.0812   78.978   2.8846   80.770   1.9074   88.856   1.6232 -8.086479 2.504585 
1 1 1  -13   14   13 o  415.161   7.0669   0.0000   0.0000  ?   ?   1734.22   58.678  ?   ?   415.161   7.0669      ?      ? 
1 1 1  -13   14   14 o   27.093   1.4109   7.3510   0.5398   7.6247   1.0629   7.0687   1.0967   27.606   1.9251   26.579   2.0631 1.026617 2.821783 
1 1 1  -13   14   15 o   85.057   1.2612   72.727   1.5060   82.843   3.0136   62.623   3.0106   91.000   1.6558   79.114   1.9027 11.88608 2.522302 
1 1 1  -13   14   16 o  220.296   2.5521  485.802   7.7759  482.534   13.836  489.996   17.753  219.503   3.1517  221.090   4.0149 -1.587891 5.104194 
1 1 1  -13   14   17 o   56.002   1.6823   31.013   1.3132   39.841   2.9522   23.940   2.3654   63.095   2.3395   48.908   2.4182 14.18675 3.364663 
1 1 1  -13   14   18 o  165.818   2.2505  278.353   5.0623  294.245   8.8627  257.185   11.806  171.443   2.5847  160.194   3.6848 11.24921 4.500967 
1 1 1  -13   14   19 o  188.606   2.5272  355.389   6.4608  349.618   11.010  363.586   15.636  186.830   2.9465  190.382   4.1066 -3.551498 5.054333 
1 1 1  -13   14   20 o  111.466   1.8617  125.231   2.8971  152.067   5.9228   99.536   5.6709  123.244   2.4029   99.687   2.8444 23.55730 3.723464 
1 1 1  -13   14   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   14   22 o   29.867   1.8688   9.2456   0.7503   6.8721   1.6282   11.274   1.3916   26.178   3.1098   33.556   2.0735 -7.378168 3.737677 
1 1 1  -13   14   23 o  158.838   4.1147   0.0000   0.0000  ?   ?   253.910   13.071  ?   ?   158.838   4.1147      ?      ? 
1 1 1  -13   14   24 o   99.943   2.0640  100.095   4.1257  100.095   4.1257  ?   ?    99.943   2.0640  ?   ?       ?      ? 
1 1 1  -13   14   25 o  102.968   1.4605  106.300   2.1266  107.486   4.2486  105.112   4.2578  103.545   2.0516  102.391   2.0792 1.153679 2.920943 
1 1 1  -13   14   26 o   41.980   1.4465   17.412   0.8465   22.029   1.9292   13.802   1.5084   46.864   2.0583   37.096   2.0330 9.767311 2.893084 
1 1 1  -13   14   27 f   94.325   1.3283   88.720   1.7585   96.857   3.8707   81.946   3.2225   98.251   1.9698   90.399   1.7824 7.851471 2.656512 
1 1 1  -13   14   28 o   78.385   1.2914   61.652   1.4315   62.475   2.8692   60.832   2.8570   78.909   1.8181   77.862   1.8346 1.047226 2.582878 
1 1 1  -13   14   29 o  115.207   1.5135  133.434   2.4631  142.968   5.0074  124.204   4.8476  119.269   2.0992  111.145   2.1808 8.123962 3.026925 
1 1 1  -13   14   30 o   21.061   2.6393   4.7650   0.7382   5.9996   1.3885   3.3638   1.5759   24.361   2.8500   17.761   4.4432 6.599695 5.278655 
1 1 1  -13   14   31 o   49.790   1.2927   24.703   0.9031   28.585   1.9999   21.507   1.6466   53.318   1.8754   46.261   1.7797 7.057106 2.585425 
1 1 1  -13   14   32 o   65.349   1.4736   42.803   1.3523   39.254   2.4822   47.051   2.9706   62.415   1.9884   68.283   2.1752 -5.867168 2.947123 
1 1 1  -13   14   33 o   16.573   2.7751   2.8075   0.7374   0.7158   1.4131   5.0903   1.5421   10.896   4.3354   22.250   3.4655 -11.35335 5.550293 
1 1 1  -13   14   34 o   16.832   3.3786   3.0594   0.8243   2.7095   1.4377   3.5297   1.9323   15.786   4.3944   17.877   5.1332 -2.091087 6.757252 
1 1 1  -13   14   35 o   33.864   1.7654   11.641   0.8414   13.345   1.8094   10.159   1.5729   36.168   2.5014   31.560   2.4919 4.608593 3.530784 
1 1 1  -13   14   36 f   35.934   1.8409   13.261   0.9167   13.038   2.0582   13.440   1.6527   35.557   2.8943   36.312   2.2757 -0.7549820 3.681834 
1 1 1  -13   14   37 o   17.118   3.3394   3.1804   0.9219   1.1827   1.7480   5.4098   1.9507   12.312   4.8459   21.925   4.5960 -9.612594 6.678816 
1 1 1  -13   14   38 o   52.882   1.5520   28.588   1.1566   28.278   2.1995   28.932   2.4392   52.635   2.0894   53.129   2.2955 -0.4941864 3.104032 
1 1 1  -13   14   39 o   35.739   1.7647   13.101   0.8722   12.094   1.5237   14.448   2.0398   34.282   2.2223   37.196   2.7420 -2.913433 3.529467 
1 1 1  -13   14   40 o   18.900   3.3356   4.3401   0.9338   5.3668   1.6097   2.9215   2.2241   22.163   3.6315   15.637   5.5960 6.526283 6.671100 
1 1 1  -13   14   41 o   15.717   3.8960   2.9056   1.0997   1.6374   2.0552   4.3653   2.3654   13.097   5.2228   18.338   5.7825 -5.241737 7.792031 
1 1 1  -13   14   42 o   10.625   3.4263  -0.4601   1.1433  -0.1997   2.2548  -0.7281   2.3194   10.824   4.8909   10.426   4.7997 0.3981667 6.852557 
1 1 1  -13   15    1 o   59.583   0.9308   35.509   0.7841   34.502   1.5636   36.523   1.5729   58.735   1.3311   60.431   1.3014 -1.696228 1.861558 
1 1 1  -13   15    2 o  153.984   1.5868  236.448   3.4447  254.715   7.3359  220.278   6.4942  159.572   2.2986  148.396   2.1881 11.17627 3.173578 
1 1 1  -13   15    3 o  502.429   4.2505  2526.08   30.149  2414.29   57.717  2648.35   63.120  490.832   5.8795  514.026   6.1398 -23.19312 8.500904 
1 1 1  -13   15    4 o  127.617   1.3847  159.172   2.4387  133.543   4.1748  195.173   5.8644  115.549   1.8065  139.685   2.0992 -24.13618 2.769485 
1 1 1  -13   15    5 o   72.561   1.4603   53.570   1.4067   48.150   3.4068   57.382   2.3962   69.377   2.4553   75.745   1.5817 -6.367752 2.920698 
1 1 1  -13   15    6 o  319.923   3.5306  1029.03   13.752  1013.29   39.813  1037.33   21.009  317.890   6.2621  321.957   3.2628 -4.066345 7.061110 
1 1 1  -13   15    7 o  164.194   2.4164  273.481   5.2543  252.097   12.905  288.166   8.8627  158.677   4.0666  169.711   2.6111 -11.03389 4.832705 
1 1 1  -13   15    8 o  264.365   2.9843  697.790   9.6928  707.029   27.943  692.883   14.841  265.592   5.2605  263.139   2.8200 2.452972 5.968667 
1 1 1  -13   15    9 o   30.545   1.3167   9.2361   0.5518   10.015   1.3179   8.6753   0.9492   31.639   2.0827   29.450   1.6116 2.189228 2.633397 
1 1 1  -13   15   10 o  168.421   2.6439  283.868   8.9057  283.868   8.9057  ?   ?   168.421   2.6439  ?   ?       ?      ? 
1 1 1  -13   15   11 o   49.189   1.8018   24.204   1.7725   24.204   1.7725  ?   ?    49.189   1.8018  ?   ?       ?      ? 
1 1 1  -13   15   12 o  187.303   1.8848  347.937   4.9255  385.299   11.185  318.539   8.8013  196.194   2.8505  178.411   2.4666 17.78322 3.769550 
1 1 1  -13   15   13 o  189.861   2.2555  362.796   6.0044  391.170   11.526  331.942   12.534  197.670   2.9155  182.051   3.4424 15.61870 4.511099 
1 1 1  -13   15   14 o   83.871   1.3552   68.795   1.5663   95.834   3.6895   48.848   2.7218   97.870   1.8849   69.872   1.9477 27.99780 2.710393 
1 1 1  -13   15   15 o  170.674   2.0143  288.717   4.4406  279.841   7.0687  303.716   11.944  167.228   2.1135  174.120   3.4298 -6.892181 4.028682 
1 1 1  -13   15   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   15   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   15   18 f   75.577   1.3817   56.531   1.3466   54.666   2.1381   59.704   3.6372   73.923   1.4462   77.231   2.3548 -3.307892 2.763411 
1 1 1  -13   15   19 o  130.456   2.0983  173.421   3.7710  200.546   7.1147  142.829   8.0241  141.529   2.5135  119.382   3.3607 22.14645 4.196648 
1 1 1  -13   15   20 o  213.346   2.8155  463.723   8.2057  509.638   14.804  406.622   18.410  225.492   3.2826  201.199   4.5752 24.29298 5.630957 
1 1 1  -13   15   21 o  234.678   3.0026  562.896   9.6225  627.495   17.470  483.689   21.421  250.104   3.4926  219.253   4.8850 30.85112 6.005158 
1 1 1  -13   15   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   15   23 o   38.543   1.4066   14.818   0.7638   16.432   1.6374   13.406   1.4316   40.501   2.0214   36.584   1.9565 3.916599 2.813179 
1 1 1  -13   15   24 o   81.000   1.3402   65.788   1.5319   71.885   3.1058   59.855   3.0228   84.711   1.8332   77.289   1.9555 7.421814 2.680423 
1 1 1  -13   15   25 f   64.267   1.2529   40.851   1.1242   51.198   2.5375   32.622   2.0183   71.478   1.7750   57.056   1.7687 14.42190 2.505787 
1 1 1  -13   15   26 o   21.856   2.0921   5.0066   0.6037   6.2822   1.1674   3.6403   1.2503   25.013   2.3335   18.700   3.4731 6.313095 4.184270 
1 1 1  -13   15   27 o   76.360   1.2357   57.941   1.3236   67.639   2.9338   49.969   2.4115   82.124   1.7862   70.596   1.7080 11.52887 2.471353 
1 1 1  -13   15   28 o   48.489   1.3548   23.562   0.9270   24.773   1.9507   22.466   1.7664   49.669   1.9637   47.309   1.8669 2.359928 2.709504 
1 1 1  -13   15   29 o   52.448   1.2613   27.485   0.9251   29.040   2.0582   26.216   1.6804   53.774   1.9138   51.122   1.6435 2.652264 2.522636 
1 1 1  -13   15   30 o   17.528   3.4406   3.2639   0.8791   3.1150   1.6466   3.4345   1.8862   17.107   4.6792   17.949   5.0454 -0.8425980 6.881229 
1 1 1  -13   15   31 o   29.502   1.7488   8.8926   0.7173   7.1025   1.4438   10.660   1.4254   26.486   2.7257   32.519   2.1917 -6.032757 3.497544 
1 1 1  -13   15   32 o   38.373   1.8260   15.210   0.9630   17.993   1.8340   12.134   2.0275   42.215   2.1722   34.532   2.9357 7.683041 3.651982 
1 1 1  -13   15   33 o   44.603   1.3865   20.139   0.8709   18.079   1.7449   22.192   1.7388   42.297   2.0627   46.910   1.8533 -4.612564 2.772952 
1 1 1  -13   15   34 o   21.461   2.3849   4.7891   0.6730   4.6356   1.1397   5.0104   1.6435   21.314   2.6736   21.607   3.9500 -0.2927284 4.769782 
1 1 1  -13   15   35 o   31.527   1.7599   10.135   0.7689   7.3236   1.4285   13.412   1.6650   26.747   2.6704   36.307   2.2930 -9.559874 3.519750 
1 1 1  -13   15   36 o   15.144   2.7473   2.3483   0.6928   0.3564   1.3240   4.5343   1.4531   9.8008   4.0802   20.487   3.6800 -10.68615 5.494581 
1 1 1  -13   15   37 o   34.621   1.8981   12.383   0.9282   13.296   1.8893   11.502   1.8248   35.897   2.6315   33.346   2.7361 2.551243 3.796222 
1 1 1  -13   15   38 o   19.268   3.6387   4.3222   1.0011   4.0366   1.8248   4.6694   2.2180   18.692   4.8430   19.844   5.4319 -1.152235 7.277405 
1 1 1  -13   15   39 o   28.079   2.7628   8.5672   1.0909   7.2960   2.0429   10.024   2.3409   25.825   3.9552   30.333   3.8586 -4.508291 5.525602 
1 1 1  -13   15   40 o   56.526   1.5997   33.156   1.2764   33.949   2.4914   32.324   2.6173   57.296   2.1741   55.756   2.3471 1.540142 3.199346 
1 1 1  -13   15   41 o   34.328   2.2335   12.750   1.0663   13.274   1.9692   12.131   2.3255   35.378   2.7830   33.278   3.4941 2.100227 4.466939 
1 1 1  -13   15   42 o   13.974   4.2249   1.6611   1.3350   0.4669   2.0890   3.7755   3.6987   11.239   4.9112   16.710   6.8760 -5.471401 8.449742 
1 1 1  -13   16    1 o  166.427   1.6831  276.649   3.9527  265.841   7.5387  288.562   8.3098  163.017   2.3122  169.837   2.4464 -6.819778 3.366198 
1 1 1  -13   16    2 o  123.098   1.3274  151.338   2.3074  163.028   4.8015  140.522   4.4421  127.667   1.8805  118.528   1.8739 9.139023 2.654733 
1 1 1  -13   16    3 o  244.028   2.2864  595.641   7.8869  614.458   16.149  577.680   15.415  247.792   3.2587  240.265   3.2080 7.527435 4.572758 
1 1 1  -13   16    4 o  386.064   4.0290  1493.61   19.114  1494.81   54.854  1492.97   29.338  385.936   7.1066  386.192   3.7983 -0.2561646 8.057943 
1 1 1  -13   16    5 o   30.329   1.7609   6.8574   0.4426   14.214   2.5037   5.2777   0.5376   37.686   3.3218   22.972   1.1701 14.71406 3.521818 
1 1 1  -13   16    6 o  131.519   1.7814  176.168   2.7801  163.919   8.2022  182.449   4.2056  127.978   3.2045  135.061   1.5569 -7.082504 3.562740 
1 1 1  -13   16    7 o  335.770   3.4857  1136.64   15.090  1102.15   39.650  1157.83   24.361  331.464   5.9811  340.077   3.5817 -8.613190 6.971500 
1 1 1  -13   16    8 o  288.913   3.2797  832.480   11.747  850.129   33.479  822.939   18.097  291.097   5.7504  286.729   3.1558 4.368469 6.559444 
1 1 1  -13   16    9 o  111.098   1.3367  124.354   2.0723  112.942   4.4083  134.477   3.9107  106.250   2.0745  115.946   1.6864 -9.696747 2.673490 
1 1 1  -13   16   10 o  212.804   2.1447  451.944   6.3632  467.395   14.248  439.474   11.498  216.060   3.2972  209.547   2.7437 6.513306 4.289431 
1 1 1  -13   16   11 o  161.342   1.6666  259.230   3.7613  275.064   8.3681  246.304   6.8321  165.787   2.5238  156.896   2.1773 8.891129 3.333145 
1 1 1  -13   16   12 o   34.654   1.2364   11.261   0.5545   15.397   1.5913   9.0501   0.8509   39.228   2.0282   30.080   1.4145 9.148916 2.472761 
1 1 1  -13   16   13 o  247.226   2.6881  616.612   9.3067  707.539   18.460  524.156   18.770  265.774   3.4728  228.678   4.1040 37.09619 5.376171 
1 1 1  -13   16   14 o  127.956   1.5531  166.304   2.7078  181.318   4.8415  147.250   6.1440  134.622   1.7982  121.289   2.5328 13.33334 3.106195 
1 1 1  -13   16   15 o  147.231   2.2332  215.476   4.6162  243.225   10.178  192.442   8.4480  155.833   3.2655  138.628   3.0470 17.20546 4.466301 
1 1 1  -13   16   16 o  195.627   2.4570  386.932   6.2913  399.630   10.380  367.396   15.971  199.812   2.5975  191.441   4.1713 8.371490 4.913974 
1 1 1  -13   16   17 o  151.490   1.9937  231.814   4.1861  249.548   7.7261  210.844   9.1361  157.893   2.4466  145.087   3.1485 12.80652 3.987346 
1 1 1  -13   16   18 o  130.610   1.9058  169.954   3.1666  167.562   4.9889  174.112   8.6692  129.401   1.9277  131.819   3.2883 -2.418106 3.811666 
1 1 1  -13   16   19 o  214.565   2.6209  460.405   7.0941  457.138   11.114  466.169   19.612  213.664   2.6009  215.467   4.5510 -1.802292 5.241769 
1 1 1  -13   16   20 o  208.712   2.7259  440.783   7.9466  493.221   15.332  384.362   16.497  221.777   3.4567  195.646   4.2159 26.13069 5.451870 
1 1 1  -13   16   21 o   49.958   1.3949   25.500   0.8584   26.754   1.3425   23.277   2.3808   51.712   1.2980   48.205   2.4695 3.507534 2.789830 
1 1 1  -13   16   22 f   35.098   2.2646   12.091   1.1017   15.391   2.6020   9.6676   1.9108   39.155   3.3227   31.041   3.0778 8.113953 4.529157 
1 1 1  -13   16   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   16   24 o   73.537   1.2039   53.969   1.2473   61.087   2.6542   47.659   2.3531   78.095   1.6993   68.979   1.7057 9.115555 2.407726 
1 1 1  -13   16   25 o   40.001   1.5108   16.034   0.8533   15.507   1.6374   16.607   1.7818   39.319   2.0822   40.683   2.1898 -1.363766 3.021693 
1 1 1  -13   16   26 o   37.194   1.3409   13.710   0.6967   17.166   1.5636   10.933   1.2564   41.372   1.8897   33.017   1.9028 8.355278 2.681717 
1 1 1  -13   16   27 o   64.825   1.2004   42.152   1.0967   42.427   2.0982   41.850   2.2979   65.056   1.6126   64.594   1.7787 0.4615860 2.400873 
1 1 1  -13   16   28 o   71.187   1.3507   50.814   1.3581   53.769   2.8262   48.080   2.6143   73.173   1.9312   69.200   1.8889 3.973167 2.701392 
1 1 1  -13   16   29 o   16.316   3.2369   2.7924   0.7820   2.2548   1.5022   3.3761   1.6312   14.824   4.5951   17.809   4.5601 -2.984875 6.473705 
1 1 1  -13   16   30 o   28.985   1.9432   8.5693   0.7656   8.9917   1.3425   8.0087   1.7818   29.876   2.2467   28.093   3.1711 1.782488 3.886361 
1 1 1  -13   16   31 o   72.407   1.2428   52.552   1.2685   56.700   2.7034   48.885   2.3900   75.080   1.8003   69.733   1.7137 5.347061 2.485519 
1 1 1  -13   16   32 o   9.0907   2.7582  -0.8438   0.7389   0.7987   1.2319  -3.3055   1.8463   10.602   4.0912   7.5797   3.7004 3.021965 5.516452 
1 1 1  -13   16   33 o   24.063   2.6689   6.2465   0.8525   4.5558   1.7572   7.8397   1.6558   20.456   4.4205   27.671   2.9919 -7.215286 5.337806 
1 1 1  -13   16   34 o   11.295   3.1472   0.6195   0.7885  -0.4209   1.6067   1.6220   1.5483   9.5114   4.2201   13.080   4.6702 -3.568144 6.294467 
1 1 1  -13   16   35 o   25.340   2.4471   6.7001   0.8735   6.2822   1.7879   7.0994   1.7080   24.510   3.6473   26.170   3.2634 -1.659777 4.894140 
1 1 1  -13   16   36 o   17.467   3.1857   3.4329   0.7943   3.7171   1.5114   3.1181   1.6742   18.296   4.2145   16.638   4.7784 1.658510 6.371440 
1 1 1  -13   16   37 o   24.498   2.6574   6.1481   0.8620   4.1963   1.4039   9.2529   2.2333   19.576   3.7201   29.419   3.7958 -9.842455 5.314748 
1 1 1  -13   16   38 o   29.237   2.4184   9.1792   0.9802   10.789   1.9139   7.4895   2.0091   32.101   2.9810   26.374   3.8088 5.726784 4.836708 
1 1 1  -13   16   39 o   47.847   1.7729   23.728   1.1971   21.599   2.2886   26.063   2.5098   45.600   2.5095   50.094   2.5051 -4.493912 3.545832 
1 1 1  -13   16   40 o   18.998   3.0049   4.1721   0.7748   4.4114   1.3179   3.8308   1.8801   20.272   3.2505   17.724   5.0550 2.548452 6.009897 
1 1 1  -13   16   41 o   15.121   3.2174   2.5821   0.8270   4.4483   1.7480   0.9062   1.5698   19.220   4.6015   11.022   4.4980 8.197813 6.434739 
1 1 1  -13   16   42 o   28.620   3.9608   10.524   1.5240   11.305   3.5789   9.9441   2.6542   28.374   6.4510   28.866   4.5975 -0.4924393 7.921596 
1 1 1  -13   17    1 o   62.381   0.9492   38.713   0.8313   41.936   1.8248   36.016   1.5268   64.753   1.4090   60.010   1.2721 4.743237 1.898322 
1 1 1  -13   17    2 o   65.557   0.9607   42.991   0.8900   45.472   1.8002   40.566   1.7603   67.428   1.3349   63.686   1.3820 3.741543 1.921404 
1 1 1  -13   17    3 o   65.644   0.9713   43.175   0.8993   39.727   1.8033   46.605   1.7940   63.024   1.4306   68.263   1.3141 -5.239086 1.942526 
1 1 1  -13   17    4 o   77.445   1.3798   61.007   1.2493   57.142   3.7724   62.921   1.8678   75.573   2.4959   79.318   1.1774 -3.745094 2.759651 
1 1 1  -13   17    5 o   28.583   1.9049   6.8898   0.4179   10.537   2.3808   6.1133   0.5069   32.441   3.6694   24.724   1.0251 7.717493 3.809878 
1 1 1  -13   17    6 o  121.220   2.0598  146.017   2.6730  149.551   9.3204  144.596   3.7478  122.206   3.8134  120.234   1.5586 1.972404 4.119600 
1 1 1  -13   17    7 f  174.170   2.2605  292.517   4.6273  336.617   14.792  272.440   6.7338  183.318   4.0344  165.022   2.0403 18.29575 4.520988 
1 1 1  -13   17    8 o   40.528   2.3110   21.876   0.8130   7.2745   2.4146   29.288   1.2257   26.942   4.4811   54.115   1.1325 -27.17323 4.622025 
1 1 1  -13   17    9 o   65.803   1.1972   43.796   1.0970   36.188   2.2426   51.081   2.1473   60.145   1.8643   71.462   1.5024 -11.31724 2.394351 
1 1 1  -13   17   10 o  148.791   1.6671  221.971   3.4793  215.424   7.4342  227.730   6.5403  146.717   2.5335  150.865   2.1676 -4.148041 3.334255 
1 1 1  -13   17   11 o  223.770   2.2549  500.056   7.1187  540.281   15.047  463.936   13.511  232.283   3.2389  215.256   3.1383 17.02751 4.509871 
1 1 1  -13   17   12 o  139.639   2.2935   0.0000   0.0000  ?   ?   195.130   6.4051  ?   ?   139.639   2.2935      ?      ? 
1 1 1  -13   17   13 o  115.128   1.7056  134.182   2.7304  152.469   5.2316  114.220   5.7108  123.438   2.1191  106.818   2.6732 16.62004 3.411234 
1 1 1  -13   17   14 o  160.759   1.9390  264.775   4.0883  288.055   6.9028  230.959   10.027  169.669   2.0342  151.848   3.3016 17.82040 3.877990 
1 1 1  -13   17   15 o  105.895   2.4513   0.0000   0.0000  ?   ?   112.232   5.1917  ?   ?   105.895   2.4513      ?      ? 
1 1 1  -13   17   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   17   17 o   70.298   1.2967   50.001   1.2439   53.321   2.2088   45.721   2.8477   73.006   1.5127   67.590   2.1066 5.415886 2.593493 
1 1 1  -13   17   18 o   88.365   1.4829   76.295   1.8052  106.242   4.2701   54.362   3.1273  103.031   2.0722   73.699   2.1217 29.33248 2.965738 
1 1 1  -13   17   19 o   84.178   1.4254   71.071   1.5870   71.636   2.6296   70.211   4.0028   84.616   1.5539   83.741   2.3900 0.8755341 2.850720 
1 1 1  -13   17   20 o  136.918   1.7642  191.846   3.1817  208.122   5.3944  168.444   7.7568  144.199   1.8705  129.637   2.9917 14.56239 3.528333 
1 1 1  -13   17   21 o   72.675   1.5566   53.449   1.5597   57.680   2.8447   48.313   3.4529   75.907   1.8738   69.442   2.4862 6.464241 3.113230 
1 1 1  -13   17   22 o   89.416   1.6368   78.964   2.0397  100.691   4.6387   61.913   3.6403  100.234   2.3139   78.598   2.3158 21.63631 3.273699 
1 1 1  -13   17   23 o   62.906   1.2160   39.566   1.0802   42.206   2.2548   37.137   2.0736   64.917   1.7367   60.896   1.7026 4.020954 2.432075 
1 1 1  -13   17   24 o   90.120   1.3135   81.176   1.6690   72.324   3.1734   90.996   3.5205   84.951   1.8678   95.290   1.8473 -10.33907 2.626966 
1 1 1  -13   17   25 o   65.686   1.2182   43.314   1.1281   45.211   2.1965   41.312   2.3194   67.173   1.6349   64.198   1.8064 2.975151 2.436416 
1 1 1  -13   17   26 o   86.259   1.3084   74.593   1.5941   75.848   3.2993   73.421   3.0843   86.954   1.8972   85.565   1.8023 1.389366 2.616786 
1 1 1  -13   17   27 o   50.720   1.2782   25.651   0.9101   28.192   2.0029   23.535   1.6681   53.000   1.8896   48.440   1.7218 4.560295 2.556402 
1 1 1  -13   17   28 o   21.721   2.4632   4.8340   0.7329   5.9597   1.5759   3.8554   1.3701   24.267   3.2471   19.175   3.7048 5.091553 4.926420 
1 1 1  -13   17   29 o   41.383   1.4476   16.969   0.8222   15.498   1.4070   19.037   1.9784   39.284   1.7908   43.482   2.2749 -4.197853 2.895217 
1 1 1  -13   17   30 o   88.003   1.4432   77.344   1.7813   86.581   3.9506   69.759   3.2440   92.726   2.1302   83.279   1.9477 9.446777 2.886420 
1 1 1  -13   17   31 o   35.894   1.6836   12.912   0.8450   14.334   1.9016   11.775   1.5206   37.634   2.5264   34.155   2.2261 3.478691 3.367239 
1 1 1  -13   17   32 o   16.550   3.4681   2.8601   0.8904   1.7940   1.6404   4.1257   1.9476   13.701   4.8157   19.398   4.9920 -5.697205 6.936186 
1 1 1  -13   17   33 o   31.252   1.8685   9.9985   0.8126   10.396   1.4961   9.5263   1.7787   31.999   2.3377   30.504   2.9155 1.494406 3.736935 
1 1 1  -13   17   34 o   13.523   3.2632   1.7557   0.7863   2.5221   1.4592   0.8602   1.7050   15.241   4.4884   11.806   4.7380 3.434651 6.526435 
1 1 1  -13   17   35 o   51.531   1.4621   27.111   1.0443   35.070   2.1965   19.897   1.9907   58.854   1.8660   44.207   2.2515 14.64708 2.924280 
1 1 1  -13   17   36 o   39.368   1.7694   15.887   0.9830   15.209   1.8739   16.635   2.0675   38.515   2.4327   40.222   2.5701 -1.706741 3.538855 
1 1 1  -13   17   37 o   49.676   1.8047   25.932   1.2304   31.046   2.3593   20.358   2.5713   55.118   2.1402   44.235   2.9064 10.88294 3.609374 
1 1 1  -13   17   38 o   16.285   3.4863   2.9637   0.8291   2.2641   1.3517   4.0735   2.1443   14.174   4.3517   18.397   5.4479 -4.222989 6.972589 
1 1 1  -13   17   39 o   49.632   1.6347   25.531   1.1352   24.794   2.4484   26.167   2.1166   48.818   2.5077   50.446   2.0979 -1.628323 3.269495 
1 1 1  -13   17   40 o   10.595   3.2189   0.3313   0.8701  -0.0399   1.9200   0.6390   1.5913   10.476   4.6352   10.715   4.4676 -0.2383127 6.437726 
1 1 1  -13   17   41 o   8.4028   2.7058  -0.5746   0.7115  -0.1260   1.4592  -1.0015   1.3885   9.0727   4.0241   7.7330   3.6184 1.339690 5.411685 
1 1 1  -13   18    1 o  108.241   1.2520  115.762   1.8812  104.755   3.3024  130.333   4.3715  102.337   1.6135  114.144   1.9149 -11.80620 2.504025 
1 1 1  -13   18    2 o  184.609   1.8476  340.819   4.8139  375.281   9.9318  308.404   9.3419  193.662   2.5642  175.556   2.6607 18.10602 3.695177 
1 1 1  -13   18    3 o   83.330   1.5957   70.929   1.8038   59.892   4.0581   79.761   3.2471   77.364   2.6227   89.295   1.8182 -11.93087 3.191320 
1 1 1  -13   18    4 o  106.314   1.5676  115.138   2.1200  105.274   5.5880  121.169   3.4161  102.565   2.7241  110.063   1.5519 -7.498070 3.135118 
1 1 1  -13   18    5 o  133.477   1.8428  173.240   2.9813  194.458   9.0532  162.822   4.4452  139.372   3.2478  127.582   1.7421 11.79019 3.685568 
1 1 1  -13   18    6 o  312.878   3.4261  969.649   13.271  1021.60   38.274  942.071   20.315  319.007   5.9989  306.750   3.3113 12.25629 6.852173 
1 1 1  -13   18    7 o  203.552   2.5475  416.119   6.4501  410.849   18.091  419.039   10.024  202.468   4.4676  204.636   2.4492 -2.167511 5.094918 
1 1 1  -13   18    8 o  138.486   1.9193  190.941   3.1928  195.041   9.5416  188.879   4.7985  139.563   3.4184  137.409   1.7461 2.153885 3.838508 
1 1 1  -13   18    9 o  134.574   1.5984  179.178   2.9806  198.823   6.9489  164.423   5.2193  140.953   2.4650  128.195   2.0357 12.75745 3.196889 
1 1 1  -13   18   10 o   82.367   1.2455   65.205   1.3674   82.078   3.6311   55.013   2.1934   90.573   2.0045   74.161   1.4788 16.41273 2.490980 
1 1 1  -13   18   11 o  133.487   1.5581  178.041   2.9373  188.059   6.1256  168.812   5.6433  137.088   2.2342  129.886   2.1724 7.201706 3.116221 
1 1 1  -13   18   12 o   47.104   1.2599   21.454   0.7920   26.143   2.0828   18.576   1.2780   51.115   2.0374   43.093   1.4828 8.021095 2.519841 
1 1 1  -13   18   13 f  148.456   2.4945  220.600   7.4066  220.600   7.4066  ?   ?   148.456   2.4945  ?   ?       ?      ? 
1 1 1  -13   18   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   18   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   18   16 o   56.792   1.2073   31.592   0.9051   29.215   1.4592   35.475   2.3839   54.042   1.3501   59.541   2.0019 -5.498657 2.414572 
1 1 1  -13   18   17 o  150.737   1.8594  230.384   3.7603  243.763   6.4696  211.814   8.9794  156.066   2.0727  145.408   3.0877 10.65787 3.718851 
1 1 1  -13   18   18 o  118.474   1.6896  139.763   2.7067  136.194   4.5803  144.918   6.6171  116.657   1.9632  120.290   2.7505 -3.633568 3.379212 
1 1 1  -13   18   19 o   93.089   1.4168   88.280   1.7288   94.012   2.8907   79.752   4.3008   96.935   1.4911   89.243   2.4096 7.691620 2.833639 
1 1 1  -13   18   20 f  177.053   2.0955  317.943   4.8660  331.416   8.0763  297.520   12.242  181.923   2.2197  172.183   3.5549 9.740128 4.191008 
1 1 1  -13   18   21 o   82.212   1.5064   68.225   1.7103   72.272   3.1058   63.265   3.8062   84.964   1.8277   79.460   2.3950 5.503548 3.012771 
1 1 1  -13   18   22 o   83.429   1.5243   71.871   1.6995   82.913   3.0259   57.723   3.8769   90.998   1.6626   75.860   2.5553 15.13779 3.048553 
1 1 1  -13   18   23 o  104.543   1.6893  111.286   2.3074  117.209   3.8277  102.298   5.8091  108.171   1.7693  100.915   2.8782 7.255753 3.378542 
1 1 1  -13   18   24 o   21.682   1.7634   4.7648   0.5311   4.2731   1.1428   5.1917   0.9923   20.617   2.7715   22.748   2.1810 -2.131014 3.526747 
1 1 1  -13   18   25 o   38.180   1.4600   14.632   0.7788   14.700   1.4316   14.552   1.7080   38.287   1.8695   38.072   2.2432 0.2153969 2.920047 
1 1 1  -13   18   26 o   47.375   1.2780   22.219   0.8422   19.781   1.4838   25.421   1.9476   44.418   1.6702   50.332   1.9348 -5.914013 2.555980 
1 1 1  -13   18   27 o   35.285   1.4648   12.459   0.7265   14.703   1.5544   10.491   1.3640   38.258   2.0315   32.311   2.1107 5.946720 2.929508 
1 1 1  -13   18   28 o   94.192   1.3475   89.416   1.7812   94.206   3.3946   84.127   3.7478   96.886   1.7518   91.497   2.0481 5.389481 2.695084 
1 1 1  -13   18   29 o   49.096   1.5223   24.470   1.0412   29.755   2.1105   19.323   2.0552   54.404   1.9396   43.788   2.3467 10.61626 3.044528 
1 1 1  -13   18   30 o   66.920   1.3345   45.013   1.2574   51.800   2.6235   38.766   2.4146   71.773   1.8276   62.067   1.9451 9.706154 2.669040 
1 1 1  -13   18   31 o   36.840   1.6052   13.650   0.8326   15.581   1.7848   11.962   1.5606   39.270   2.2725   34.409   2.2677 4.860443 3.210393 
1 1 1  -13   18   32 o   34.828   1.9434   12.314   0.9223   12.116   1.5882   12.589   2.1995   34.589   2.2959   35.067   3.1362 -0.4784546 3.886762 
1 1 1  -13   18   33 o   71.202   1.4568   51.303   1.4668   50.925   2.9123   51.686   2.9553   70.941   2.0526   71.463   2.0677 -0.5224915 2.913500 
1 1 1  -13   18   34 o   15.659   2.7452   2.5611   0.7484   4.5066   1.2872  -0.1413   1.7879   20.908   3.0781   10.410   4.5464 10.49824 5.490382 
1 1 1  -13   18   35 o   31.028   2.0785   9.8281   0.8996   12.534   2.0152   7.6462   1.6251   34.858   2.8906   27.198   2.9875 7.660315 4.157009 
1 1 1  -13   18   36 o   23.984   2.4924   6.0151   0.8356   6.7277   1.8831   5.4467   1.5022   25.171   3.7407   22.798   3.2947 2.373508 4.984705 
1 1 1  -13   18   37 o   16.124   3.7218   2.8678   1.0110   4.0059   2.0675   1.7787   1.9784   18.500   5.3089   13.748   5.2174 4.751804 7.443521 
1 1 1  -13   18   38 o   58.136   1.7151   34.989   1.4012   35.353   2.6450   34.578   2.9798   58.588   2.2573   57.685   2.5829 0.9035721 3.430238 
1 1 1  -13   18   39 o   10.688   3.1055   0.6373   0.7725   1.2657   1.5268  -0.0061   1.5636   11.753   4.5508   9.6234   4.2268 2.129827 6.210909 
1 1 1  -13   18   40 o   9.9770   2.9743  -0.0532   0.7405   1.7203   1.7664  -1.3332   1.2749   12.937   4.9241   7.0166   3.3377 5.920835 5.948672 
1 1 1  -13   18   41 o   35.262   3.4858   14.697   1.6844   13.329   2.8938   16.601   4.0305   34.084   4.2452   36.441   5.5302 -2.356991 6.971680 
1 1 1  -13   19    1 o  169.580   1.7726  286.930   4.2398  260.846   8.0425  316.013   8.9672  161.453   2.4907  177.707   2.5230 -16.25325 3.545278 
1 1 1  -13   19    2 o  175.856   1.9301  309.489   4.7995  311.129   9.6983  307.882   9.5017  176.316   2.7503  175.396   2.7086 0.9203339 3.860129 
1 1 1  -13   19    3 o  153.308   2.1432  235.549   3.8040  234.489   11.873  236.049   5.5972  153.005   3.8800  153.611   1.8219 -0.6062927 4.286470 
1 1 1  -13   19    4 o  163.089   1.9900  259.271   3.9107  288.037   11.941  245.262   5.8153  169.600   3.5203  156.579   1.8570 13.02168 3.980058 
1 1 1  -13   19    5 o  246.802   2.7589  611.936   8.5740  603.700   23.578  616.642   13.474  245.385   4.8042  248.220   2.7141 -2.835449 5.517853 
1 1 1  -13   19    6 o   38.319   1.5072   14.162   0.5643   15.812   2.2548   13.612   0.7526   39.745   2.8366   36.892   1.0201 2.853096 3.014447 
1 1 1  -13   19    7 o  144.817   2.1881  208.111   3.9580  216.462   11.216  203.557   6.1163  146.999   3.8149  142.634   2.1441 4.365021 4.376159 
1 1 1  -13   19    8 o   90.896   1.4966   80.010   1.5720   90.157   5.1118   75.504   2.2702   94.908   2.6930   86.884   1.3065 8.024673 2.993198 
1 1 1  -13   19    9 o  152.191   1.6535  231.271   3.5373  239.776   7.6370  223.933   6.5894  154.785   2.4670  149.596   2.2024 5.188721 3.307035 
1 1 1  -13   19   10 o  105.641   1.3871  110.484   2.0434  124.195   4.6633   99.791   3.6372  111.409   2.0929   99.872   1.8209 11.53654 2.774157 
1 1 1  -13   19   11 o  439.228   3.9223  1930.19   24.245  2076.53   52.365  1804.02   45.149  454.593   5.7596  423.863   5.3259 30.73010 7.844622 
1 1 1  -13   19   12 o  140.933   1.5393  196.585   3.0377  232.529   6.8106  167.645   5.4835  152.431   2.2340  129.434   2.1183 22.99750 3.078602 
1 1 1  -13   19   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   19   14 o  162.314   3.1408   0.0000   0.0000  ?   ?   263.829   10.196  ?   ?   162.314   3.1408      ?      ? 
1 1 1  -13   19   15 o   42.250   1.2477   17.907   0.7418   20.263   1.5022   15.609   1.4653   45.004   1.6690   39.497   1.8550 5.507191 2.495302 
1 1 1  -13   19   16 o   57.276   1.2093   31.919   0.9437   27.279   1.5729   38.879   2.3593   52.219   1.5060   62.333   1.8925 -10.11393 2.418616 
1 1 1  -13   19   17 o   85.925   1.3453   74.865   1.5729   80.585   2.7894   67.470   3.6065   89.748   1.5540   82.102   2.1964 7.646149 2.690542 
1 1 1  -13   19   18 o   93.131   1.5062   87.223   1.9334   90.025   3.4591   83.672   4.3837   94.847   1.8235   91.415   2.3977 3.432198 3.012352 
1 1 1  -13   19   19 o   78.291   1.2707   62.522   1.3416   68.745   2.3654   54.368   3.0996   82.891   1.4268   73.692   2.1031 9.198494 2.541444 
1 1 1  -13   19   20 o  133.145   1.9706  178.406   3.6887  200.300   7.3667  156.448   7.3882  141.379   2.6053  124.910   2.9574 16.46898 3.941264 
1 1 1  -13   19   21 o   61.476   1.5619   36.576   1.3148   51.754   3.2287   26.149   2.2180   71.865   2.2463   51.086   2.1708 20.77911 3.123855 
1 1 1  -13   19   22 o  113.610   1.7475  131.021   2.6506  137.828   4.5189  121.362   6.4113  117.291   1.9264  109.929   2.9161 7.361412 3.494920 
1 1 1  -13   19   23 o   84.740   1.5625   71.901   1.7670   71.399   2.9491   72.650   4.4083   84.419   1.7467   85.060   2.5913 -0.6408081 3.125026 
1 1 1  -13   19   24 o   20.085   2.7024   4.7388   0.7133   6.9949   1.2411   1.6896   1.6773   26.395   2.3510   13.774   4.8666 12.62097 5.404735 
1 1 1  -13   19   25 o   39.821   1.5172   15.707   0.8441   18.911   1.9169   13.185   1.5084   43.397   2.2086   36.244   2.0808 7.152527 3.034420 
1 1 1  -13   19   26 o   59.173   1.2713   34.748   1.0330   32.517   1.7787   37.838   2.4637   56.956   1.5615   61.391   2.0066 -4.435566 2.542556 
1 1 1  -13   19   27 o   55.944   1.3270   31.390   1.0430   30.929   1.9476   31.921   2.2456   55.517   1.7541   56.372   1.9918 -0.8550148 2.654098 
1 1 1  -13   19   28 f   48.187   1.4532   23.346   0.9895   23.424   1.9354   23.264   2.0244   48.276   2.0045   48.098   2.1045 0.1773262 2.906335 
1 1 1  -13   19   29 o   70.740   1.2344   50.261   1.2347   50.722   2.5037   49.812   2.4361   71.057   1.7617   70.423   1.7296 0.6340179 2.468876 
1 1 1  -13   19   30 o   31.123   1.8581   9.8494   0.8007   9.4372   1.7879   10.184   1.4500   30.484   2.9325   31.763   2.2825 -1.278706 3.716141 
1 1 1  -13   19   31 o   36.661   1.7157   13.589   0.8806   16.712   1.8770   10.829   1.6589   40.644   2.3091   32.678   2.5383 7.965900 3.431416 
1 1 1  -13   19   32 f   29.938   1.9428   8.5722   0.7757   5.9720   1.2319   12.995   2.0951   24.232   2.5418   35.644   2.9389 -11.41232 3.885604 
1 1 1  -13   19   33 o   48.774   1.4019   24.101   0.9518   24.438   1.7357   23.691   2.1074   49.211   1.7635   48.338   2.1798 0.8725624 2.803870 
1 1 1  -13   19   34 o   23.096   2.8872   6.0182   0.8152   6.9181   1.3332   4.6019   2.0982   26.014   2.5626   20.178   5.1747 5.836058 5.774407 
1 1 1  -13   19   35 o   59.592   1.4869   36.270   1.2322   37.454   2.2579   34.849   2.7126   60.780   1.8574   58.404   2.3222 2.375996 2.973706 
1 1 1  -13   19   36 o   31.437   1.9391   10.138   0.8531   8.1592   1.5575   12.534   1.8862   28.063   2.7750   34.810   2.7093 -6.747005 3.878262 
1 1 1  -13   19   37 o   65.715   1.6807   44.379   1.5607   45.739   3.2195   43.100   3.0290   66.662   2.4148   64.767   2.3384 1.894127 3.361407 
1 1 1  -13   19   38 o   13.063   3.3540   1.7541   0.8070   2.1381   1.6404   1.3824   1.5882   13.921   4.8230   12.204   4.6621 1.716331 6.707959 
1 1 1  -13   19   39 o   42.693   1.7404   18.768   1.0124   17.397   1.7172   20.739   2.4668   41.067   2.0908   44.319   2.7830 -3.252079 3.480886 
1 1 1  -13   19   40 o   10.331   3.1827   0.1077   0.8784   0.9646   1.9077  -0.6236   1.6282   11.745   4.8941   8.9178   4.0701 2.827153 6.365337 
1 1 1  -13   19   41 o   35.825   3.9776   16.207   1.9138   15.176   3.3608   17.572   4.4452   35.702   4.7067   35.948   6.4135 -0.2467957 7.955234 
1 1 1  -13   20    1 o  219.534   2.1162  482.350   6.5689  468.679   12.952  496.419   13.329  216.378   2.9928  222.690   2.9928 -6.311447 4.232473 
1 1 1  -13   20    2 o   90.396   1.1613   81.723   1.4821   74.693   2.8938   89.103   3.0382   86.411   1.6745   94.380   1.6096 -7.969559 2.322598 
1 1 1  -13   20    3 o   97.289   1.4175   89.492   1.5593  108.909   5.3391   81.482   2.2026  104.320   2.5590   90.259   1.2202 14.06012 2.835035 
1 1 1  -13   20    4 o  142.752   1.9294  197.473   3.0910  221.095   10.429  187.524   4.3930  148.585   3.5096  136.919   1.6042 11.66608 3.858855 
1 1 1  -13   20    5 o   36.193   1.9728   15.557   0.5441   9.4372   2.3654   17.384   0.7066   30.693   3.8534   41.693   0.8473 -11.00030 3.945502 
1 1 1  -13   20    6 o   66.486   1.3206   42.200   0.9096   48.903   3.4283   39.779   1.2380   69.905   2.4522   63.067   0.9815 6.837627 2.641296 
1 1 1  -13   20    7 o  205.639   2.4153  408.117   5.7249  466.839   18.761  382.328   8.2391  215.802   4.3467  195.476   2.1074 20.32567 4.830678 
1 1 1  -13   20    8 o  135.489   1.7778  181.974   2.8224  188.777   8.7798  178.750   4.1595  137.302   3.1972  133.676   1.5558 3.626175 3.555691 
1 1 1  -13   20    9 o  146.965   1.6051  215.114   3.2835  226.062   7.4312  206.447   5.8829  150.289   2.4723  143.641   2.0478 6.648666 3.210233 
1 1 1  -13   20   10 o  163.311   1.7120  265.053   3.9136  290.040   8.7398  244.792   7.0871  170.223   2.5672  156.399   2.2657 13.82368 3.424003 
1 1 1  -13   20   11 o  180.554   1.9246  326.491   4.8839  324.366   10.417  328.366   9.1945  179.988   2.8938  181.120   2.5382 -1.132736 3.849278 
1 1 1  -13   20   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   20   13 o  227.304   2.9562  520.281   8.8795  506.870   22.327  529.136   14.743  224.745   4.9672  229.862   3.2068 -5.116898 5.912457 
1 1 1  -13   20   14 f  324.099   3.3296  1055.26   13.805  1058.55   21.999  1049.71   37.067  325.056   3.3838  323.142   5.7354 1.914124 6.659171 
1 1 1  -13   20   15 o  176.556   2.0372  312.799   4.7609  315.135   7.8950  309.252   11.993  177.441   2.2247  175.671   3.4135 1.770432 4.074475 
1 1 1  -13   20   16 o  159.528   1.9985  249.870   4.0213  237.051   6.2147  273.374   11.394  153.904   2.0190  165.152   3.4496 -11.24734 3.996985 
1 1 1  -13   20   17 o  115.062   1.7963  130.914   2.8885  161.698   6.5065  106.337   5.1947  127.073   2.5601  103.051   2.5205 24.02176 3.592643 
1 1 1  -13   20   18 o  154.552   1.9936  238.535   3.9783  236.089   6.3713  242.602   10.592  153.570   2.0744  155.534   3.4051 -1.963974 3.987221 
1 1 1  -13   20   19 o  127.120   1.6959  164.798   2.8770  178.074   4.9551  146.418   6.8598  133.378   1.8576  120.863   2.8378 12.51547 3.391728 
1 1 1  -13   20   20 o   58.168   2.0650   0.0000   0.0000  ?   ?    33.887   2.4023  ?   ?    58.168   2.0650      ?      ? 
1 1 1  -13   20   21 o   70.461   1.3605   47.231   1.1974   41.368   1.8002   58.878   3.5758   64.288   1.4001   76.634   2.3330 -12.34583 2.720919 
1 1 1  -13   20   22 o   62.097   1.3108   39.572   1.1083   46.424   2.0552   31.552   2.4054   68.093   1.5091   56.101   2.1438 11.99155 2.621664 
1 1 1  -13   20   23 o   84.841   1.6049   72.718   1.8428   75.156   3.1857   69.372   4.3715   86.592   1.8395   83.091   2.6305 3.500298 3.209868 
1 1 1  -13   20   24 o   72.316   1.4260   51.734   1.3722   48.940   2.2487   56.107   3.5205   69.887   1.6088   74.744   2.3550 -4.857231 2.852093 
1 1 1  -13   20   25 o   40.428   1.6434   16.158   0.8456   15.431   1.3210   17.452   2.3501   39.231   1.6835   41.625   2.8229 -2.393978 3.286795 
1 1 1  -13   20   26 o   13.403   3.0105   1.7405   0.6747   0.9216   1.4653   2.4392   1.2503   11.590   4.4644   15.216   4.0399 -3.625634 6.020906 
1 1 1  -13   20   27 o   45.156   1.2955   20.453   0.8256   20.045   1.5821   20.899   1.7265   44.691   1.7700   45.622   1.8922 -0.9304352 2.590988 
1 1 1  -13   20   28 o   35.016   1.8653   12.387   0.9213   13.686   1.8770   11.136   1.8094   36.831   2.5481   33.202   2.7248 3.628616 3.730648 
1 1 1  -13   20   29 o   57.235   1.4995   32.988   1.2127   32.901   2.3654   33.079   2.4883   57.167   2.0689   57.303   2.1712 -0.1351662 2.999064 
1 1 1  -13   20   30 o  105.898   1.6516  113.182   2.4552  115.197   5.3084  111.449   4.5681  106.700   2.4875  105.095   2.1733 1.604385 3.303189 
1 1 1  -13   20   31 o   37.953   1.6965   14.610   0.9042   14.389   1.9292   14.804   1.7019   37.648   2.5622   38.257   2.2243 -0.6093636 3.392954 
1 1 1  -13   20   32 o   37.598   1.9315   14.440   1.0260   13.726   2.0521   15.154   2.0521   36.649   2.7997   38.548   2.6617 -1.899647 3.863026 
1 1 1  -13   20   33 o   18.018   3.4081   3.6033   0.8853   3.6987   1.7449   3.5051   1.7971   18.265   4.7374   17.770   4.9007 0.4955502 6.816137 
1 1 1  -13   20   34 o   37.517   2.0432   14.382   1.0734   13.117   1.9446   15.941   2.3962   35.751   2.7196   39.282   3.0499 -3.530552 4.086354 
1 1 1  -13   20   35 o   38.480   1.8457   15.100   0.9959   13.286   1.8094   17.320   2.2149   35.971   2.5151   40.988   2.7019 -5.016392 3.691331 
1 1 1  -13   20   36 o   16.389   3.5518   2.9756   0.8818   2.1780   1.5084   4.0980   2.1228   14.115   4.6301   18.663   5.3872 -4.547724 7.103522 
1 1 1  -13   20   37 o   13.004   3.5720   1.3868   0.9760   0.4731   1.9784   2.2764   1.9261   11.474   4.8912   14.533   5.2070 -3.059707 7.144036 
1 1 1  -13   20   38 o   27.625   2.3301   8.2489   0.8789   7.3021   1.9630   9.0163   1.5913   25.887   3.7915   29.362   2.7097 -3.475382 4.660254 
1 1 1  -13   20   39 o   48.631   1.6724   24.684   1.1395   22.426   2.3716   26.772   2.1934   46.325   2.5597   50.938   2.1530 -4.612774 3.344803 
1 1 1  -13   20   40 o   13.119   3.3480   1.8787   0.7883   1.3640   1.4100   2.5313   1.7879   11.682   4.4131   14.556   5.0359 -2.873176 6.695955 
1 1 1  -13   20   41 o   23.972   4.8763   8.6223   1.7208   9.1883   4.0059   8.1961   3.0167   23.696   7.5308   24.247   6.1969 -0.5506897 9.752609 
1 1 1  -13   21    1 o  122.562   1.3261  149.997   2.2863  145.659   4.2793  154.973   4.9091  120.665   1.7732  124.458   1.9722 -3.792458 2.652117 
1 1 1  -13   21    2 o   78.950   1.4870   65.279   1.2333   55.815   4.1533   69.277   1.7541   74.673   2.7810   83.227   1.0538 -8.553398 2.973972 
1 1 1  -13   21    3 o   30.687   2.0649   10.740   0.3463   7.7384   2.2702   11.280   0.4086   27.789   4.0848   33.585   0.6083 -5.796820 4.129810 
1 1 1  -13   21    4 o  120.732   1.6321  137.345   2.2193  169.000   7.6616  124.437   3.1242  129.928   2.9484  111.537   1.4005 18.39006 3.264127 
1 1 1  -13   21    5 o  157.189   2.1105  251.557   3.7462  236.461   11.867  258.521   5.4743  153.623   3.8624  160.755   1.7027 -7.132584 4.221073 
1 1 1  -13   21    6 o  105.400   1.5139  108.417   1.8045  118.487   5.9843  104.070   2.5835  108.796   2.7502  102.004   1.2664 6.792595 3.027774 
1 1 1  -13   21    7 o  333.787   3.5398  1094.08   14.087  1191.03   43.380  1047.45   20.862  344.165   6.3022  323.410   3.2253 20.75461 7.079544 
1 1 1  -13   21    8 o  308.581   3.2990  930.872   12.119  1029.27   37.580  884.032   17.888  320.029   5.8713  297.133   3.0101 22.89621 6.597967 
1 1 1  -13   21    9 o   97.576   1.2286   93.121   1.6134  107.213   4.1073   84.004   2.6573  103.513   1.9839   91.639   1.4499 11.87395 2.457250 
1 1 1  -13   21   10 o   56.639   1.1715   32.587   0.8971   29.123   2.0828   35.208   1.5759   53.950   1.9303   59.329   1.3281 -5.378429 2.343090 
1 1 1  -13   21   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   21   12 o  260.913   3.5151   0.0000   0.0000  ?   ?   681.950   18.343  ?   ?   260.913   3.5151      ?      ? 
1 1 1  -13   21   13 o  170.324   1.8515  288.947   4.3754  303.384   10.012  277.739   7.7722  174.065   2.8758  166.583   2.3328 7.481827 3.703035 
1 1 1  -13   21   14 o  160.320   1.9617  257.344   4.1755  257.209   6.9335  257.547   10.497  160.310   2.1625  160.329   3.2736 -0.1863098E-01 3.923379 
1 1 1  -13   21   15 o   19.881   2.2918   4.2428   0.5676   4.9828   0.9615   3.1764   1.3855   22.312   2.1547   17.449   4.0455 4.863424 4.583548 
1 1 1  -13   21   16 o   95.307   1.3815   92.279   1.8076  102.393   3.3085   80.099   3.9844  101.162   1.6353   89.453   2.2271 11.70877 2.762972 
1 1 1  -13   21   17 o  180.577   2.1177  326.667   5.0195  326.308   8.2145  327.232   12.905  180.530   2.2751  180.624   3.5725 -0.9440613E-01 4.235403 
1 1 1  -13   21   18 o   29.818   1.6785   8.9968   0.6977   10.374   1.3609   7.5479   1.4316   32.189   2.1139   27.448   2.6078 4.741360 3.356948 
1 1 1  -13   21   19 o   81.907   1.4862   68.162   1.6815   77.150   3.1549   57.904   3.6004   87.789   1.7969   76.025   2.3679 11.76369 2.972490 
1 1 1  -13   21   20 o  148.097   1.8704  225.863   3.6970  254.610   6.4942  187.868   8.5832  159.422   2.0368  136.773   3.1377 22.64862 3.740851 
1 1 1  -13   21   21 o   77.722   1.3802   62.158   1.4337   70.346   2.5283   51.434   3.3116   83.824   1.5081   71.620   2.3119 12.20367 2.760321 
1 1 1  -13   21   22 o   94.830   1.4668   88.873   1.8372   84.234   2.9829   96.310   4.7831   91.704   1.6264   97.956   2.4415 -6.252190 2.933576 
1 1 1  -13   21   23 o   28.786   1.9990   8.2645   0.7744   7.9565   1.2964   8.7214   1.9231   28.153   2.3024   29.418   3.2685 -1.265196 3.997983 
1 1 1  -13   21   24 o   14.134   3.1308   1.9795   0.6931   2.3194   1.1459   1.4592   1.7541   14.857   3.8323   13.410   4.9519 1.446654 6.261640 
1 1 1  -13   21   25 o   15.647   3.0967   2.5238   0.6936   2.2641   1.1889   2.8877   1.6650   14.686   3.9578   16.607   4.7638 -1.921242 6.193350 
1 1 1  -13   21   26 o   72.573   1.5711   54.096   1.5259   59.621   2.6634   46.685   3.5727   77.085   1.7276   68.061   2.6246 9.023331 3.142193 
1 1 1  -13   21   27 o   79.698   1.3278   63.849   1.4945   67.793   2.9921   59.913   2.9860   82.169   1.8207   77.227   1.9333 4.942749 2.655644 
1 1 1  -13   21   28 o   88.401   1.3675   78.524   1.7054   77.451   3.2655   79.697   3.5697   87.787   1.8599   89.015   2.0051 -1.227615 2.734906 
1 1 1  -13   21   29 o   71.372   1.3842   51.262   1.3965   53.594   2.8447   49.014   2.7433   72.968   1.9493   69.776   1.9658 3.191574 2.768378 
1 1 1  -13   21   30 o   27.569   1.9553   7.7351   0.7482   7.8520   1.3548   7.5909   1.6712   27.851   2.4321   27.287   3.0622 0.5636425 3.910507 
1 1 1  -13   21   31 o   43.326   1.6627   18.919   1.0129   17.185   1.8708   20.966   2.2088   41.193   2.2708   45.459   2.4294 -4.265942 3.325457 
1 1 1  -13   21   32 o   61.611   1.4570   38.382   1.2675   35.150   2.4576   41.825   2.6173   58.925   2.0854   64.296   2.0354 -5.370831 2.914017 
1 1 1  -13   21   33 o   28.781   2.2379   8.4452   0.8996   9.9686   2.0490   7.2530   1.6036   31.024   3.3023   26.538   3.0213 4.486513 4.475852 
1 1 1  -13   21   34 o   17.516   3.3035   3.3714   0.9254   5.4006   1.8371   1.3117   1.8647   22.170   4.2965   12.863   5.0191 9.307139 6.606923 
1 1 1  -13   21   35 o   30.277   2.3634   9.7664   0.9857   7.5755   2.0122   11.870   1.9323   26.702   3.7678   33.852   2.8540 -7.149530 4.726706 
1 1 1  -13   21   36 o   33.081   2.1284   11.293   0.9845   9.9840   1.7664   12.942   2.2241   31.008   2.8483   35.153   3.1635 -4.145050 4.256763 
1 1 1  -13   21   37 o   44.559   1.9733   20.826   1.2276   21.685   2.2886   19.833   2.6481   45.743   2.5016   43.375   3.0525 2.367886 3.946641 
1 1 1  -13   21   38 o   24.061   3.0540   6.5611   0.9971   4.2609   1.8155   9.3634   2.2118   18.892   4.7950   29.230   3.7835 -10.33772 6.107964 
1 1 1  -13   21   39 o   18.366   3.1597   4.0021   0.8864   5.6893   1.7050   2.1750   1.8463   22.754   3.7466   13.979   5.0890 8.774741 6.319386 
1 1 1  -13   21   40 o   12.554   3.7878   0.9506   1.0672   1.4500   1.4930  -0.3011   3.7417   11.965   4.5349   13.144   6.0683 -1.178701 7.575570 
1 1 1  -13   22    1 o   30.125   0.6858   8.2026   0.2668   14.316   0.7803   5.0258   0.4055   37.833   1.0312   22.417   0.9045 15.41609 1.371663 
1 1 1  -13   22    2 o   86.169   1.5110   70.155   1.4073   84.655   5.0934   64.619   1.9446   91.960   2.7693   80.378   1.2096 11.58198 3.021993 
1 1 1  -13   22    3 o  213.211   2.9338  453.850   8.8104  493.648   18.930  419.199   16.481  221.906   4.2652  204.516   4.0293 17.38957 5.867527 
1 1 1  -13   22    4 o  278.007   3.7130  776.722   14.573  810.805   28.726  741.629   29.577  284.243   5.0531  271.771   5.4416 12.47223 7.425942 
1 1 1  -13   22    5 o  109.921   2.2457  120.930   3.4838  122.794   7.2683  119.215   6.6908  110.728   3.2821  109.113   3.0660 1.614983 4.491360 
1 1 1  -13   22    6 o  281.535   2.9312  782.880   9.9196  830.957   29.964  759.088   14.829  287.699   5.2076  275.371   2.6925 12.32785 5.862442 
1 1 1  -13   22    7 o  122.753   1.8299  140.187   2.2833  175.245   8.9979  128.265   3.0597  132.266   3.4014  113.239   1.3510 19.02762 3.659901 
1 1 1  -13   22    8 o  112.561   1.7109  123.762   2.0935  134.348   7.2899  119.498   2.9368  115.822   3.1470  109.300   1.3435 6.521698 3.421784 
1 1 1  -13   22    9 f  152.981   2.8324   0.0000   0.0000  ?   ?   234.311   8.6661  ?   ?   152.981   2.8324      ?      ? 
1 1 1  -13   22   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   22   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   22   12 o  186.327   1.9172  347.158   5.0097  353.289   10.890  341.935   9.2774  187.833   2.8989  184.821   2.5098 3.011658 3.834454 
1 1 1  -13   22   13 o  190.266   2.0058  362.113   5.3748  370.400   11.425  354.751   10.150  192.306   2.9705  188.226   2.6962 4.079941 4.011628 
1 1 1  -13   22   14 o   69.114   1.1632   47.174   1.1021   43.672   1.8862   52.098   2.6511   66.072   1.4274   72.156   1.8371 -6.084190 2.326446 
1 1 1  -13   22   15 o  185.467   2.0928  346.977   5.0982  355.633   8.4234  333.705   12.915  188.488   2.2345  182.446   3.5393 6.041504 4.185644 
1 1 1  -13   22   16 o  109.253   1.4967  119.660   2.1894  120.407   3.6864  118.567   5.3914  109.695   1.6803  108.812   2.4774 0.8825912 2.993453 
1 1 1  -13   22   17 o  156.080   2.0357  244.103   4.4257  243.729   8.0394  244.562   9.8458  155.981   2.5771  156.178   3.1521 -0.1978760 4.071468 
1 1 1  -13   22   18 o  184.226   2.1682  342.311   5.3650  351.138   9.1392  329.764   12.991  187.216   2.4408  181.237   3.5841 5.979034 4.336303 
1 1 1  -13   22   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   22   20 o   29.217   1.7229   8.4611   0.7040   7.3114   1.2626   9.9103   1.5913   27.003   2.3378   31.431   2.5314 -4.427908 3.445773 
1 1 1  -13   22   21 o   36.314   1.3531   12.347   0.6357   9.7905   0.9738   17.154   1.8309   31.268   1.5572   41.360   2.2134 -10.09194 2.706270 
1 1 1  -13   22   22 o   46.779   1.3193   21.494   0.8563   16.540   1.4991   28.093   1.9968   40.620   1.8453   52.937   1.8860 -12.31675 2.638587 
1 1 1  -13   22   23 o  110.706   1.7545  125.363   2.5779  134.802   4.3991  112.002   6.2269  115.941   1.8971  105.471   2.9520 10.46973 3.509016 
1 1 1  -13   22   24 o   34.734   1.8044   12.770   0.7790   14.601   1.2749   9.8918   2.0029   38.163   1.6703   31.306   3.1990 6.857271 3.608804 
1 1 1  -13   22   25 o   16.940   3.1151   3.0344   0.8202   4.5435   1.5176   1.2595   1.7848   20.845   3.7792   13.036   4.9531 7.809160 6.230249 
1 1 1  -13   22   26 o   78.851   1.6736   61.207   1.5790   58.494   2.3439   66.807   4.8384   76.378   1.5344   81.324   2.9748 -4.945793 3.347185 
1 1 1  -13   22   27 o   36.666   2.1078   13.488   0.9890   13.148   1.5636   14.073   2.6911   36.146   2.1629   37.186   3.6184 -1.039841 4.215570 
1 1 1  -13   22   28 o   50.592   1.3427   25.727   0.9603   25.061   1.8801   26.422   1.9630   49.925   1.8829   51.258   1.9148 -1.332867 2.685463 
1 1 1  -13   22   29 o   60.098   1.3584   36.340   1.1499   36.892   2.4361   35.847   2.1780   60.509   2.0130   59.687   1.8246 0.8225822 2.716836 
1 1 1  -13   22   30 o   35.205   1.8049   12.576   0.8983   12.647   1.8248   12.506   1.7695   35.297   2.5849   35.112   2.5197 0.1847153 3.609791 
1 1 1  -13   22   31 o   33.030   1.9791   11.147   0.9234   11.004   1.8893   11.283   1.8063   32.803   2.8798   33.258   2.7157 -0.4548492 3.958261 
1 1 1  -13   22   32 o   33.570   1.7523   11.478   0.8317   11.280   1.6681   11.674   1.6589   33.275   2.5065   33.864   2.4493 -0.5890846 3.504519 
1 1 1  -13   22   33 o   39.469   1.5314   15.866   0.8517   17.246   1.6927   14.469   1.7142   41.232   2.0526   37.706   2.2731 3.526047 3.062727 
1 1 1  -13   22   34 o   33.939   1.9764   11.598   0.9185   9.9471   1.5483   14.005   2.2579   31.152   2.4851   36.727   3.0739 -5.575279 3.952810 
1 1 1  -13   22   35 f   58.214   1.4838   34.531   1.2190   31.347   2.3409   37.991   2.5436   55.410   2.1123   61.018   2.0843 -5.607250 2.967531 
1 1 1  -13   22   36 o   13.864   3.5259   1.9430   0.8554   2.0982   1.3793   1.6896   2.2518   13.812   4.4220   13.917   5.4930 -0.1049232 7.051712 
1 1 1  -13   22   37 o   12.417   3.4214   1.2976   0.8599   1.6804   1.3947   0.6820   2.2426   12.621   4.4399   12.212   5.2068 0.4093761 6.842758 
1 1 1  -13   22   38 o   31.316   2.3195   10.695   0.9957   11.806   1.8278   9.3665   2.1873   33.471   2.7305   29.160   3.7504 4.310230 4.639082 
1 1 1  -13   22   39 f   21.157   3.2105   5.2893   0.9569   6.8628   1.9937   3.8369   1.8401   24.692   4.0372   17.622   4.9931 7.069656 6.421093 
1 1 1  -13   22   40 o   27.905   4.1162   9.7218   1.4546   8.4449   2.2702   11.999   4.0489   27.133   4.1835   28.678   7.0902 -1.544830 8.232448 
1 1 1  -13   23    1 o  223.022   2.4327  494.681   6.3981  508.704   19.667  487.919   9.4833  225.230   4.3660  220.814   2.1473 4.416077 4.865454 
1 1 1  -13   23    2 o   89.243   1.9655   79.030   2.4439   86.861   5.5726   72.914   4.3530   93.138   2.9916   85.349   2.5501 7.789078 3.930998 
1 1 1  -13   23    3 o   35.676   2.5046   12.909   1.2409   14.733   2.3747   10.912   2.5989   38.357   3.0955   32.995   3.9383 5.361687 5.009220 
1 1 1  -13   23    4 o   61.359   1.7225   37.572   1.4908   41.137   3.1549   34.379   2.8262   64.109   2.4606   58.608   2.4111 5.501320 3.445012 
1 1 1  -13   23    5 o  102.717   1.9937  104.035   2.8470   90.716   4.9951  121.688   6.6202   95.196   2.6236  110.238   3.0027 -15.04179 3.987386 
1 1 1  -13   23    6 o  143.100   2.2812  206.027   4.5871  226.458   9.0010  184.793   9.3542  150.384   2.9927  135.817   3.4437 14.56671 4.562353 
1 1 1  -13   23    7 o  296.996   4.6241   0.0000   0.0000  ?   ?   884.867   27.467  ?   ?   296.996   4.6241      ?      ? 
1 1 1  -13   23    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   23    9 o  341.696   3.0440  1161.71   14.466  1255.11   33.070  1089.09   25.716  353.731   4.6745  329.661   3.9003 24.07037 6.087949 
1 1 1  -13   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   23   11 o  114.294   1.3507  130.568   2.1537  132.188   4.7800  129.239   3.9199  114.932   2.0795  113.655   1.7245 1.276550 2.701499 
1 1 1  -13   23   12 o  201.829   2.0599  408.313   5.8607  400.370   12.202  415.654   11.277  199.924   3.0517  203.735   2.7676 -3.810516 4.119762 
1 1 1  -13   23   13 o  117.893   1.4869  139.073   2.4574  139.512   5.3268  138.698   4.5619  118.058   2.2560  117.728   1.9375 0.3299942 2.973803 
1 1 1  -13   23   14 o  143.046   1.7288  205.878   3.4731  227.248   6.8106  183.641   7.0871  150.670   2.2601  135.421   2.6167 15.24907 3.457621 
1 1 1  -13   23   15 o   67.756   1.1479   46.186   1.0750   48.068   1.9415   43.853   2.4084   69.315   1.4005   66.197   1.8192 3.118690 2.295798 
1 1 1  -13   23   16 o  265.684   2.7635  716.079   9.7313  745.853   16.365  672.399   24.008  272.784   2.9995  258.583   4.6422 14.20114 5.526917 
1 1 1  -13   23   17 o  164.298   1.8982  272.880   4.1865  283.739   7.1608  257.596   10.079  168.332   2.1270  160.263   3.1446 8.069641 3.796387 
1 1 1  -13   23   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   23   19 o   93.390   1.4486   88.387   1.8094   92.836   3.0904   82.102   4.3653   96.293   1.6047   90.487   2.4121 5.806160 2.897127 
1 1 1  -13   23   20 o   83.369   1.4180   70.064   1.5623   71.639   2.5989   67.691   3.9168   84.587   1.5362   82.151   2.3839 2.436119 2.836034 
1 1 1  -13   23   21 o   82.195   1.4302   68.337   1.5775   71.058   2.6972   64.503   3.8001   84.225   1.6012   80.165   2.3702 4.060013 2.860332 
1 1 1  -13   23   22 o   84.664   1.5120   72.079   1.7235   72.806   2.9307   71.040   4.1841   85.234   1.7192   84.094   2.4877 1.140175 3.023986 
1 1 1  -13   23   23 o   63.500   1.4078   41.667   1.2124   52.464   2.3347   30.004   2.5221   72.350   1.6135   54.650   2.3075 17.69998 2.815648 
1 1 1  -13   23   24 o   12.962   2.9151   1.5718   0.6301   2.2211   0.9953   0.4516   1.7172   14.529   3.4684   11.395   4.6864 3.133989 5.830273 
1 1 1  -13   23   25 o   19.934   2.9355   4.2443   0.7764   4.7800   1.3210   3.4806   1.8831   21.750   3.0367   18.118   5.0247 3.631731 5.871034 
1 1 1  -13   23   26 o   21.704   2.6254   4.5370   0.7403   3.4007   1.1551   6.5649   2.0613   18.041   3.3260   25.367   4.0630 -7.325850 5.250762 
1 1 1  -13   23   27 o   74.800   1.5768   56.604   1.4948   57.311   2.3685   55.394   4.0520   75.571   1.5671   74.030   2.7367 1.541260 3.153632 
1 1 1  -13   23   28 o   84.883   1.5634   72.458   1.7999   71.498   3.0751   73.814   4.3407   84.318   1.8235   85.447   2.5400 -1.129097 3.126788 
1 1 1  -13   23   29 o   17.732   2.7521   3.2676   0.6624   2.3654   1.1459   4.5035   1.5698   14.881   3.8287   20.583   3.9545 -5.701910 5.504291 
1 1 1  -13   23   30 o   33.324   1.8144   10.930   0.8311   8.3282   1.4070   14.684   2.0306   28.652   2.4552   37.996   2.6721 -9.343849 3.628818 
1 1 1  -13   23   31 o   22.088   3.2604   5.3473   0.9795   5.5327   1.8278   5.1333   2.1105   22.652   4.1923   21.525   4.9947 1.127430 6.520892 
1 1 1  -13   23   32 o   13.267   3.5007   1.5249   0.8909   1.9139   1.6312   1.0568   1.9630   13.832   4.8078   12.703   5.0898 1.128819 7.001472 
1 1 1  -13   23   33 o   21.180   3.0017   4.9441   0.8859   7.2899   1.8586   2.8078   1.6927   26.413   3.5182   15.947   4.8645 10.46592 6.003394 
1 1 1  -13   23   34 o   33.921   2.1028   11.966   0.9995   14.300   2.0705   9.7874   1.9323   37.203   2.7827   30.639   3.1534 6.564487 4.205617 
1 1 1  -13   23   35 o   14.167   3.0324   1.9633   0.7669   0.1874   1.5022   3.8154   1.5667   9.9388   4.2503   18.395   4.3263 -8.456222 6.064775 
1 1 1  -13   23   36 o   25.621   3.2075   7.4475   1.1044   4.2056   2.0244   11.339   2.4299   18.801   5.2083   32.441   3.7452 -13.64003 6.415061 
1 1 1  -13   23   37 o   16.345   3.4029   3.0660   0.9633   4.6848   1.6957   0.9370   2.2303   20.189   4.3250   12.501   5.2549 7.687295 6.805848 
1 1 1  -13   23   38 o   23.155   3.1651   6.2031   1.0121   7.6216   2.0859   4.8660   1.9661   26.216   3.9783   20.094   4.9240 6.121742 6.330256 
1 1 1  -13   23   39 o   14.484   3.7045   2.4132   0.9876   3.3116   2.0920   1.6097   1.8708   16.211   5.4529   12.758   5.0159 3.453329 7.408991 
1 1 1  -13   23   40 o   21.205   4.8687   6.6240   1.5691   5.5480   2.4545   8.5309   4.3499   20.223   5.7785   22.187   7.8374 -1.963997 9.737382 
1 1 1  -13   24    1 o   70.993   1.9696   50.339   1.9729   47.241   3.7478   53.781   4.1656   68.694   2.7279   73.291   2.8418 -4.597557 3.939236 
1 1 1  -13   24    2 o   73.675   2.0140   53.839   2.0805   46.919   3.7786   62.319   4.6295   68.458   2.7598   78.891   2.9341 -10.43309 4.028062 
1 1 1  -13   24    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   24    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   24    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   24    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   24    7 o  132.364   2.9694  175.096   5.5423  194.353   11.738  157.870   10.500  139.236   4.2152  125.492   4.1836 13.74471 5.938851 
1 1 1  -13   24    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   24    9 o  213.278   2.8549  455.816   8.4940  458.505   18.813  453.602   15.486  213.800   4.3997  212.756   3.6394 1.043488 5.709811 
1 1 1  -13   24   10 o  154.169   2.0654   0.0000   0.0000  ?   ?   237.856   6.3683  ?   ?   154.169   2.0654      ?      ? 
1 1 1  -13   24   11 o   43.465   1.3813   19.535   0.7093   17.077   2.0613   20.825   1.0813   41.301   2.4955   45.629   1.1849 -4.327663 2.762515 
1 1 1  -13   24   12 o  178.770   1.9294  320.504   4.8572  310.871   10.147  329.349   9.3174  176.175   2.8797  181.365   2.5687 -5.189743 3.858891 
1 1 1  -13   24   13 f  162.152   1.7926  260.371   4.0531  294.393   9.2621  233.899   7.2069  171.452   2.7011  152.852   2.3575 18.60065 3.585176 
1 1 1  -13   24   14 o  215.389   2.6061  464.174   7.7845  455.218   13.892  475.591   17.707  213.103   3.2594  217.675   4.0673 -4.571609 5.212137 
1 1 1  -13   24   15 o  197.232   2.2380  389.664   5.8418  388.365   9.6522  391.655   14.798  196.917   2.4508  197.546   3.7454 -0.6284485 4.476013 
1 1 1  -13   24   16 o  155.482   1.8972  237.673   3.8678  222.400   6.2024  262.975   10.276  149.037   2.0808  161.927   3.1730 -12.89041 3.794420 
1 1 1  -13   24   17 o   96.758   2.3923   0.0000   0.0000  ?   ?    93.810   4.6295  ?   ?    96.758   2.3923      ?      ? 
1 1 1  -13   24   18 o   51.082   1.2705   26.484   0.9004   30.741   1.7357   21.894   1.8708   55.414   1.5661   46.749   2.0009 8.665356 2.540948 
1 1 1  -13   24   19 o   58.452   1.2805   34.313   1.0405   35.079   1.8954   33.380   2.3071   59.189   1.6012   57.716   1.9986 1.472221 2.560913 
1 1 1  -13   24   20 o   57.838   1.3160   33.465   1.0623   32.907   1.9323   34.145   2.3593   57.315   1.6857   58.361   2.0213 -1.045876 2.631958 
1 1 1  -13   24   21 o   25.482   1.9655   6.2467   0.6804   4.3837   1.1244   9.1023   1.7234   20.883   2.6920   30.082   2.8645 -9.198500 3.930945 
1 1 1  -13   24   22 o   40.207   1.4260   15.813   0.7580   14.368   1.2196   18.186   2.0029   37.865   1.6105   42.549   2.3537 -4.684338 2.851914 
1 1 1  -13   24   23 o   51.651   1.5024   26.908   1.0196   27.332   1.6804   26.253   2.5928   52.217   1.6090   51.085   2.5377 1.131542 3.004809 
1 1 1  -13   24   24 o  119.863   1.7936  145.069   2.8172  146.473   4.6203  142.876   7.2192  120.787   1.9126  118.938   3.0348 1.848351 3.587233 
1 1 1  -13   24   25 o   18.973   3.0998   3.7196   0.7593   3.4529   1.2012   4.1779   2.0644   18.172   3.4303   19.774   5.1642 -1.602587 6.199632 
1 1 1  -13   24   26 o   28.431   2.3963   8.5858   0.8791   10.082   1.5145   6.5157   2.0951   31.630   2.3941   25.232   4.1517 6.397665 4.792514 
1 1 1  -13   24   27 o   37.868   1.8592   14.898   0.9208   16.497   1.5636   12.607   2.2395   40.500   1.9304   35.235   3.1779 5.265514 3.718313 
1 1 1  -13   24   28 o   38.572   2.2071   15.935   1.0466   18.119   1.6957   12.414   2.7341   42.408   1.9993   34.736   3.9356 7.672707 4.414274 
1 1 1  -13   24   29 o   38.110   1.8894   14.389   0.9593   12.964   1.5575   16.675   2.4975   35.816   2.1743   40.405   3.0906 -4.588570 3.778851 
1 1 1  -13   24   30 o   30.103   1.9610   9.2302   0.8313   7.9810   1.5852   10.608   1.7480   27.952   2.8355   32.255   2.7096 -4.302374 3.921988 
1 1 1  -13   24   31 o   19.337   3.2923   4.0278   0.8776   3.0874   1.5299   5.2931   2.0582   16.785   4.4744   21.890   4.8309 -5.104528 6.584698 
1 1 1  -13   24   32 o   18.518   3.4082   3.8297   0.9023   4.0673   1.8248   3.5973   1.7848   19.086   4.7850   17.950   4.8547 1.136316 6.816484 
1 1 1  -13   24   33 o   46.557   1.7388   22.183   1.1429   22.057   2.2088   22.318   2.3685   46.455   2.3773   46.659   2.5381 -0.2037354 3.477616 
1 1 1  -13   24   34 o   12.554   3.5990   1.0365   0.9874   0.5960   1.8125   1.5636   2.1688   11.422   4.7656   13.687   5.3944 -2.264868 7.197972 
1 1 1  -13   24   35 o   54.013   1.6518   30.073   1.2329   28.708   2.7617   31.175   2.2272   52.725   2.6190   55.302   2.0137 -2.577724 3.303641 
1 1 1  -13   24   36 o   29.915   2.5197   9.6878   1.0410   7.1424   2.0152   12.408   2.1535   25.586   3.9382   34.245   3.1442 -8.659166 5.039421 
1 1 1  -13   24   37 o   18.359   3.5700   4.1300   0.9614   4.5865   1.6435   3.4867   2.3163   19.927   4.2494   16.790   5.7377 3.137409 7.139931 
1 1 1  -13   24   38 o   36.314   2.1110   14.031   1.0828   13.434   2.1811   14.620   2.1504   35.481   3.0736   37.146   2.8945 -1.665245 4.222017 
1 1 1  -13   24   39 o   10.576   3.1491   0.6148   0.7998   0.7188   1.6988   0.5222   1.5114   10.938   4.5915   10.214   4.3112 0.7240658 6.298237 
1 1 1  -13   25    1 o  146.797   3.0672  215.899   6.3626  228.523   13.087  203.953   12.383  150.970   4.3342  142.623   4.3412 8.347168 6.134466 
1 1 1  -13   25    2 o  100.193   2.9822  100.771   4.2152  104.519   8.2237   96.829   8.6477  102.118   4.0266   98.268   4.4000 3.849754 5.964375 
1 1 1  -13   25    3 o  142.557   3.1715  203.558   6.3871  215.289   13.243  192.630   12.337  146.517   4.5194  138.598   4.4507 7.918732 6.343003 
1 1 1  -13   25    4 o  311.365   4.1757  974.266   18.375  1028.54   37.257  921.449   36.256  319.943   5.8225  302.788   5.9870 17.15552 8.351360 
1 1 1  -13   25    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   25    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   25    7 o   84.335   2.0728   71.051   2.4645   75.024   5.2347   67.516   4.6571   86.553   3.0240   82.116   2.8357 4.437782 4.145560 
1 1 1  -13   25    8 o   63.746   2.1309   40.735   1.9170   41.742   3.7294   39.669   3.9444   64.562   2.8882   62.930   3.1340 1.631985 4.261888 
1 1 1  -13   25    9 o  130.824   1.3838  168.253   2.3888  185.460   6.2638  157.646   3.8615  136.118   2.3009  125.530   1.5381 10.58822 2.767609 
1 1 1  -13   25   10 o  136.267   1.5256  185.069   2.8329  190.817   6.7860  180.950   4.8630  138.058   2.4577  134.476   1.8081 3.581940 3.051138 
1 1 1  -13   25   11 o  289.850   2.7469  841.418   11.174  858.946   24.220  826.404   20.745  292.591   4.1388  287.109   3.6128 5.482605 5.493814 
1 1 1  -13   25   12 o   95.432   1.4334   90.714   1.8266   93.392   4.5803   88.937   3.0382   96.583   2.3712   94.281   1.6112 2.302025 2.866818 
1 1 1  -13   25   13 o  188.759   2.0269  356.531   5.3980  367.979   11.342  346.134   10.300  191.635   2.9592  185.883   2.7707 5.752182 4.053837 
1 1 1  -13   25   14 o  105.132   1.5957  110.789   2.3665  121.728   4.7985  100.144   4.6694  110.263   2.1759  100.001   2.3347 10.26137 3.191460 
1 1 1  -13   25   15 o   96.825   1.4000   95.313   1.7939  101.192   3.0321   86.796   4.3930  100.561   1.5076   93.089   2.3595 7.471771 2.800046 
1 1 1  -13   25   16 o   61.630   1.3473   38.199   1.1668   41.844   2.2856   34.397   2.3839   64.652   1.7676   58.607   2.0338 6.044552 2.694547 
1 1 1  -13   25   17 o  167.939   2.0907  284.894   4.4964  290.199   7.2100  276.102   11.947  170.185   2.1183  165.692   3.6052 4.492889 4.181430 
1 1 1  -13   25   18 o  125.889   1.7154  158.535   2.8852  156.810   4.8169  161.111   7.1946  125.107   1.9251  126.672   2.8399 -1.565033 3.430870 
1 1 1  -13   25   19 o   35.497   1.4450   12.605   0.7051   12.439   1.2349   12.826   1.6435   35.237   1.7523   35.758   2.2981 -0.5210800 2.889999 
1 1 1  -13   25   20 o   18.888   2.3632   3.5305   0.5959   1.9692   1.0015   5.8245   1.4715   13.721   3.6032   24.055   3.0586 -10.33438 4.726314 
1 1 1  -13   25   21 o   70.387   1.3762   50.278   1.2929   52.851   2.2026   46.621   3.1304   72.634   1.5163   68.140   2.2970 4.493660 2.752320 
1 1 1  -13   25   22 o   92.445   1.5567   86.301   1.8917   88.016   3.1242   83.669   4.7954   93.700   1.6671   91.189   2.6294 2.511139 3.113339 
1 1 1  -13   25   23 o   61.236   1.4850   37.096   1.2187   34.735   2.0122   40.722   3.0904   58.849   1.7096   63.623   2.4287 -4.774193 2.970073 
1 1 1  -13   25   24 o   35.293   1.8815   12.703   0.8560   13.173   1.3916   11.953   2.2241   36.218   1.9212   34.369   3.2357 1.849480 3.763061 
1 1 1  -13   25   25 o   43.418   1.4023   18.917   0.8285   18.770   1.4254   19.120   1.9784   43.250   1.6479   43.586   2.2695 -0.3351746 2.804658 
1 1 1  -13   25   26 o   42.859   1.7160   18.065   1.0103   15.243   1.7111   22.134   2.4668   38.906   2.1990   46.811   2.6349 -7.904953 3.431917 
1 1 1  -13   25   27 o   46.832   1.5611   22.691   0.9865   26.170   1.7848   18.392   2.2057   51.023   1.7490   42.642   2.5863 8.381405 3.122205 
1 1 1  -13   25   28 o   62.024   1.6511   38.933   1.3042   39.048   2.0705   38.738   3.5236   62.315   1.6613   61.734   2.8538 0.5811653 3.302197 
1 1 1  -13   25   29 o   13.622   3.7562   1.2049   0.9226   0.4332   1.3855   2.7433   2.7617   10.259   4.2127   16.985   6.2201 -6.725580 7.512436 
1 1 1  -13   25   30 f   17.083   3.8412   2.9143   1.0011   1.7203   1.6097   4.8783   2.6481   13.418   4.7649   20.747   6.0261 -7.329543 7.682307 
1 1 1  -13   25   31 o   52.682   1.8855   26.716   1.3227   19.870   2.0951   38.440   3.5881   44.187   2.3707   61.178   2.9325 -16.99157 3.770933 
1 1 1  -13   25   32 o   23.751   2.1047   5.8260   0.7049   6.4020   1.4254   5.2623   1.3947   24.942   2.8574   22.559   3.0911 2.383070 4.209489 
1 1 1  -13   25   33 o   13.539   3.3060   1.7874   0.8143   2.5989   1.4746   0.7864   1.8186   15.292   4.5146   11.786   4.8309 3.505508 6.612076 
1 1 1  -13   25   34 f   26.356   2.5338   7.3950   0.9181   7.5418   1.6343   7.2069   2.0951   26.870   3.0411   25.842   4.0536 1.027924 5.067586 
1 1 1  -13   25   35 o   11.374   3.3994   0.4128   0.9590  -0.3072   1.8893   1.1551   1.9476   10.243   4.5576   12.505   5.0450 -2.261389 6.798845 
1 1 1  -13   25   36 o   15.927   3.3262   2.9602   0.8070   2.5528   1.6404   3.3546   1.5882   14.898   4.8277   16.955   4.5768 -2.057618 6.652346 
1 1 1  -13   25   37 o   21.744   3.2133   5.4334   0.8882   5.2009   1.4039   5.8337   2.4177   22.015   3.1885   21.472   5.5798 0.5435619 6.426563 
1 1 1  -13   25   38 o   7.9448   2.6401  -1.2974   0.7676  -1.8924   1.5698  -0.7281   1.5022   7.4644   3.5902   8.4252   3.8719 -0.9608116 5.280287 
1 1 1  -13   25   39 o   24.511   4.7314   9.0483   1.8758   11.870   3.3761   5.5204   4.2209   30.243   5.7880   18.779   7.4862 11.46457 9.462746 
1 1 1  -13   26    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   26    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   26    3 o  187.527   2.8708  353.540   7.5715  403.412   15.378  305.172   14.915  200.616   3.8328  174.438   4.2750 26.17845 5.741619 
1 1 1  -13   26    4 o  142.692   2.5571  204.049   5.1570  193.548   10.184  214.822   10.448  138.969   3.6640  146.415   3.5679 -7.446533 5.114170 
1 1 1  -13   26    5 o  175.346   2.6583  308.013   6.5867  300.122   12.795  316.385   13.575  173.040   3.6971  177.653   3.8207 -4.612595 5.316598 
1 1 1  -13   26    6 o  133.158   2.3787  178.137   4.4488  185.404   8.4634  170.084   9.3788  136.048   3.1104  130.268   3.5998 5.779556 4.757467 
1 1 1  -13   26    7 o   53.276   1.8934   28.424   1.4261   29.393   2.8662   27.464   2.8385   54.181   2.6450   52.371   2.7100 1.809921 3.786865 
1 1 1  -13   26    8 o  112.305   2.3784  126.300   3.7735  129.878   7.8090  122.954   7.3021  113.839   3.4299  110.772   3.2960 3.066826 4.756864 
1 1 1  -13   26    9 o   96.290   2.1009   92.796   4.0458   92.796   4.0458  ?   ?    96.290   2.1009  ?   ?       ?      ? 
1 1 1  -13   26   10 o   36.778   1.2594   12.861   0.4745   15.074   1.8186   12.079   0.6420   38.804   2.3433   34.752   0.9238 4.052345 2.518825 
1 1 1  -13   26   11 o  149.617   1.6862  224.152   3.4799  223.915   7.9841  224.336   6.1686  149.524   2.6699  149.710   2.0602 -0.1866913 3.372301 
1 1 1  -13   26   12 o   53.501   1.2366   28.662   0.8851   28.554   2.1873   28.735   1.4868   53.410   2.0476   53.593   1.3872 -0.1836777 2.473259 
1 1 1  -13   26   13 o   40.302   1.5041   16.376   0.7683   15.836   2.0767   16.693   1.2196   39.759   2.6116   40.845   1.4929 -1.086594 3.008199 
1 1 1  -13   26   14 o   48.366   1.3691   23.471   0.8913   23.126   2.1658   23.713   1.5145   48.054   2.2535   48.678   1.5556 -0.6248474 2.738272 
1 1 1  -13   26   15 o  144.946   3.0488   0.0000   0.0000  ?   ?   210.770   8.8381  ?   ?   144.946   3.0488      ?      ? 
1 1 1  -13   26   16 o   60.914   1.2734   35.728   1.0207   30.920   1.6159   43.973   2.7709   55.580   1.4536   66.249   2.0913 -10.66902 2.546891 
1 1 1  -13   26   17 o   34.634   1.2866   12.104   0.6157   12.786   1.1182   11.268   1.3701   35.735   1.5646   33.533   2.0429 2.202145 2.573215 
1 1 1  -13   26   18 o   14.474   2.8308   1.8222   0.5751   0.7188   0.8694   3.9782   1.6988   9.4926   3.4886   19.456   4.4590 -9.962948 5.661523 
1 1 1  -13   26   19 o   19.358   2.4831   3.7482   0.6503   2.3869   1.1213   5.6279   1.5483   15.080   3.7329   23.636   3.2753 -8.555940 4.966101 
1 1 1  -13   26   20 o   96.073   1.5046   91.932   1.9171   89.358   3.1519   95.929   4.8937   94.431   1.6689   97.715   2.5041 -3.283508 3.009235 
1 1 1  -13   26   21 o   35.245   1.5883   12.837   0.7259   14.131   1.2165   10.921   1.8002   37.549   1.6199   32.940   2.7325 4.608379 3.176577 
1 1 1  -13   26   22 o   14.007   2.9638   1.7748   0.6241   0.7834   0.9984   3.4283   1.6650   10.025   3.7291   17.989   4.6075 -7.964296 5.927511 
1 1 1  -13   26   23 o   42.462   1.6227   18.107   0.9308   17.968   1.5821   18.306   2.2610   42.306   1.8698   42.618   2.6527 -0.3116760 3.245420 
1 1 1  -13   26   24 o   47.050   1.5701   22.106   0.9542   21.618   1.5237   22.923   2.5528   46.421   1.6412   47.678   2.6772 -1.256561 3.140163 
1 1 1  -13   26   25 o   30.156   2.0020   8.8011   0.8028   7.3114   1.2810   11.302   2.1504   26.934   2.3781   33.378   3.2212 -6.444513 4.003969 
1 1 1  -13   26   26 o   14.801   3.4816   2.0625   0.8171   2.4822   1.2165   1.2042   2.4883   15.282   3.9518   14.319   5.7333 0.9636526 6.963267 
1 1 1  -13   26   27 o   43.171   1.6178   19.073   0.9673   21.750   1.8371   16.097   2.0429   46.466   1.9768   39.876   2.5616 6.590176 3.235613 
1 1 1  -13   26   28 o   34.029   2.4174   12.271   1.0030   13.243   1.5790   10.577   2.7494   36.198   2.1811   31.860   4.3148 4.337616 4.834771 
1 1 1  -13   26   29 o   48.693   1.9301   24.172   1.2228   24.143   1.9845   24.220   3.1857   48.867   2.0305   48.519   3.2829 0.3474693 3.860106 
1 1 1  -13   26   30 f   19.201   3.7056   4.1191   1.0127   4.5558   1.6282   3.4007   2.6788   20.524   4.1116   17.878   6.1662 2.645660 7.411277 
1 1 1  -13   26   31 o   32.632   1.9975   10.180   0.8643   6.8137   1.3609   16.039   2.3685   25.805   2.6369   39.459   3.0012 -13.65434 3.995024 
1 1 1  -13   26   32 f   19.465   3.8694   4.3023   1.0427   4.5865   1.5544   3.7233   3.1672   20.527   3.9265   18.402   6.6687 2.124752 7.738781 
1 1 1  -13   26   33 o   44.624   1.7842   20.373   1.1196   17.378   2.0920   23.820   2.4084   41.103   2.5449   48.144   2.5013 -7.041695 3.568303 
1 1 1  -13   26   34 o   18.299   3.1123   3.5687   0.8354   1.4746   1.4193   6.5649   2.0306   12.318   4.4641   24.280   4.3380 -11.96267 6.224608 
1 1 1  -13   26   35 o   20.389   3.5606   4.6829   0.9281   4.0120   1.4193   5.9505   2.6819   18.946   3.8792   21.831   5.9718 -2.884588 7.121142 
1 1 1  -13   26   36 o   16.619   3.3920   3.2702   0.8366   3.2410   1.5299   3.3055   1.8463   16.642   4.4918   16.596   5.0840 0.4582405E-01 6.784048 
1 1 1  -13   26   37 o   11.578   3.3314   0.9342   0.8611   1.3363   1.4868   0.3809   2.0459   11.855   4.5160   11.301   4.8989 0.5535755 6.662889 
1 1 1  -13   26   38 o   14.616   3.4786   2.5176   0.8833   3.2963   1.6988   1.6742   1.8401   16.397   4.8473   12.835   4.9906 3.562084 6.957151 
1 1 1  -13   27    1 o   34.602   3.3219   12.466   1.4870   18.825   3.2133   6.9888   2.7679   43.334   3.7076   25.870   5.5131 17.46403 6.643841 
1 1 1  -13   27    2 o   23.596   3.8624   5.6418   1.4454   9.9717   2.9000   1.3394   2.8815   31.518   4.6006   15.675   6.2053 15.84243 7.724708 
1 1 1  -13   27    3 o  183.208   2.9390  337.303   7.5952  356.585   14.954  317.402   15.434  188.564   3.9654  177.852   4.3389 10.71179 5.877939 
1 1 1  -13   27    4 o  191.352   2.9301  367.951   7.8842  378.433   15.013  356.358   16.604  194.266   3.8640  188.437   4.4057 5.828888 5.860121 
1 1 1  -13   27    5 o  151.124   2.6501  229.049   5.6423  227.696   11.858  230.277   10.764  150.678   3.9348  151.570   3.5509 -0.8920288 5.300196 
1 1 1  -13   27    6 o  134.710   2.4551  181.873   4.6765  180.953   9.2467  182.815   9.4618  134.368   3.4408  135.052   3.5030 -0.6838837 4.910229 
1 1 1  -13   27    7 o   11.827   3.7369  -1.2394   1.2191  -2.1903   2.0459   0.1628   3.0167   9.2336   4.3337   14.421   6.0890 -5.187074 7.473744 
1 1 1  -13   27    8 o  152.928   2.6616  234.200   8.1408  234.200   8.1408  ?   ?   152.928   2.6616  ?   ?       ?      ? 
1 1 1  -13   27    9 o   63.588   1.9880   40.467   2.5283   40.467   2.5283  ?   ?    63.588   1.9880  ?   ?       ?      ? 
1 1 1  -13   27   10 o   49.936   2.1778   24.963   2.1750   24.963   2.1750  ?   ?    49.936   2.1778  ?   ?       ?      ? 
1 1 1  -13   27   11 o  280.603   2.5619  790.237   10.118  785.055   21.396  794.885   19.194  279.678   3.8252  281.529   3.4089 -1.851105 5.123716 
1 1 1  -13   27   12 o  202.998   2.0616  412.862   5.9059  417.804   12.319  408.311   11.345  204.147   3.0171  201.848   2.8103 2.299072 4.123164 
1 1 1  -13   27   13 o  180.296   1.9540  324.620   4.9384  341.299   10.856  310.702   9.0593  184.501   2.9421  176.091   2.5723 8.410049 3.908063 
1 1 1  -13   27   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   27   15 o   46.781   1.2086   22.094   0.7863   23.906   1.4684   20.005   1.6927   48.870   1.5024   44.692   1.8937 4.178226 2.417293 
1 1 1  -13   27   16 o  113.003   1.6661  129.314   2.6259  148.986   5.1302  108.687   5.3791  121.925   2.1038  104.080   2.5841 17.84518 3.332228 
1 1 1  -13   27   17 o   76.091   1.3062   58.379   1.3637   60.755   2.4238   55.324   3.1181   77.893   1.5559   74.289   2.0986 3.604202 2.612454 
1 1 1  -13   27   18 o   72.682   1.2952   52.600   1.2721   50.986   2.1473   54.946   3.1212   71.350   1.5048   74.014   2.1085 -2.664322 2.590384 
1 1 1  -13   27   19 o   14.908   2.7086   2.3593   0.5761   2.8109   0.9892   1.7295   1.3793   16.441   3.1212   13.375   4.4277 3.065397 5.417231 
1 1 1  -13   27   20 o   32.289   1.5410   10.196   0.6731   8.9518   1.1121   12.104   1.7050   29.876   1.8611   34.702   2.4566 -4.826126 3.081975 
1 1 1  -13   27   21 o   24.250   2.3645   6.4968   0.6909   8.1193   1.1889   4.2455   1.6497   28.436   2.0904   20.064   4.2419 8.372244 4.728982 
1 1 1  -13   27   22 o   33.540   1.6902   11.465   0.7663   12.233   1.3394   10.439   1.7910   34.906   1.9186   32.174   2.7833 2.731602 3.380455 
1 1 1  -13   27   23 o   57.137   1.4383   33.068   1.1073   34.354   1.9046   31.282   2.6450   58.524   1.6272   55.751   2.3721 2.772682 2.876624 
1 1 1  -13   27   24 o   29.140   2.0362   8.4662   0.7777   8.0640   1.2534   9.1238   2.0490   28.305   2.2140   29.975   3.4179 -1.669266 4.072350 
1 1 1  -13   27   25 o   18.413   3.1585   3.4486   0.8077   2.0920   1.3578   5.4405   1.9937   14.226   4.3603   22.599   4.5709 -8.372702 6.317070 
1 1 1  -13   27   26 o   17.296   3.4036   2.9378   0.7662   2.2118   1.1397   4.4267   2.3378   14.430   3.8689   20.161   5.6008 -5.730307 6.807177 
1 1 1  -13   27   27 o   28.015   2.4181   7.8532   0.8484   7.3851   1.3025   8.7275   2.4330   27.013   2.4109   29.018   4.1923 -2.004696 4.836118 
1 1 1  -13   27   28 f   21.677   3.3055   5.4518   0.8968   6.5526   1.3824   3.4191   2.5528   25.372   2.7243   17.983   6.0236 7.388065 6.610979 
1 1 1  -13   27   29 o   40.109   2.1488   16.804   1.0837   17.667   1.7326   15.363   2.8938   41.780   2.0735   38.437   3.7644 3.343227 4.297642 
1 1 1  -13   27   30 o   47.436   1.9884   22.446   1.1836   20.883   1.8155   25.372   3.4007   45.414   1.9989   49.458   3.4380 -4.044643 3.976827 
1 1 1  -13   27   31 o   37.213   2.5768   14.422   1.1821   14.242   1.8217   14.755   3.3669   37.346   2.4389   37.080   4.5400 0.2660065 5.153652 
1 1 1  -13   27   32 o   12.074   3.7355   0.2718   1.0222  -0.0553   1.5114   0.9554   3.1580   9.6386   4.1949   14.509   6.1823 -4.870185 7.471094 
1 1 1  -13   27   33 o   15.769   4.0799   2.5243   1.0703   2.5098   1.5606   2.5559   3.4068   14.977   4.6917   16.561   6.6762 -1.583681 8.159894 
1 1 1  -13   27   34 o   16.377   3.8357   2.8326   1.0778   3.7878   1.5606   0.7004   3.4836   18.281   4.3295   14.472   6.3330 3.809479 7.671443 
1 1 1  -13   27   35 o   11.893   3.1422   1.0592   0.7707   2.4361   1.6220  -0.1874   1.4684   14.622   4.8014   9.1651   4.0545 5.456536 6.284333 
1 1 1  -13   27   36 o   14.895   3.5393   2.5918   0.8619   2.5682   1.4469   2.6266   2.1320   14.783   4.4951   15.007   5.4681 -0.2233429 7.078539 
1 1 1  -13   27   37 o   35.365   2.1735   13.549   1.0482   14.675   1.8862   12.141   2.3593   37.424   2.5201   33.306   3.5419 4.117805 4.346920 
1 1 1  -13   27   38 o   11.749   3.3631   0.3343   1.0013  -2.0060   1.9753   2.7402   2.0306   8.5146   4.0787   14.984   5.3485 -6.469158 6.726289 
1 1 1  -13   28    1 o  117.576   2.3809  138.490   3.9555  147.662   8.0916  129.718   7.7384  121.386   3.3330  113.767   3.4010 7.619087 4.761900 
1 1 1  -13   28    2 o  105.120   2.1293  110.383   3.0753  108.466   5.3729  112.948   7.1915  104.080   2.5812  106.159   3.3871 -2.079323 4.258533 
1 1 1  -13   28    3 o  106.628   2.3928  113.355   3.5791  122.075   7.8827  106.104   6.5556  110.351   3.5717  102.905   3.1853 7.445625 4.785692 
1 1 1  -13   28    4 o  214.375   3.3273  460.688   9.9786  451.448   18.281  471.791   21.971  212.087   4.3099  216.662   5.0703 -4.574844 6.654572 
1 1 1  -13   28    5 o   13.852   4.1571   0.0427   1.4185  -0.0768   2.8293   0.1628   2.8447   13.688   5.8426   14.016   5.9153 -0.3287334 8.314286 
1 1 1  -13   28    6 o   18.266   4.1940   2.7144   1.4064  -0.0891   2.8692   5.4098   2.7587   13.769   5.8807   22.762   5.9814 -8.993712 8.388037 
1 1 1  -13   28    7 o  160.703   2.9052  258.712   6.5916  276.382   13.799  242.553   12.620  165.940   4.1580  155.467   4.0587 10.47325 5.810460 
1 1 1  -13   28    8 o   95.364   2.3113   91.054   4.4083   91.054   4.4083  ?   ?    95.364   2.3113  ?   ?       ?      ? 
1 1 1  -13   28    9 o  116.962   2.2706  136.974   5.3115  136.974   5.3115  ?   ?   116.962   2.2706  ?   ?       ?      ? 
1 1 1  -13   28   10 o  133.938   2.4002  179.669   6.4297  179.669   6.4297  ?   ?   133.938   2.4002  ?   ?       ?      ? 
1 1 1  -13   28   11 o  142.993   1.5510  205.868   3.0259  197.437   7.0533  212.201   5.2992  140.385   2.5121  145.602   1.8198 -5.216995 3.101984 
1 1 1  -13   28   12 o  157.010   1.7080  240.359   3.6257  286.602   9.2068  210.318   5.9812  169.094   2.7224  144.925   2.0635 24.16859 3.416076 
1 1 1  -13   28   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   28   14 o  138.447   1.6325  191.873   3.1922  202.039   6.6478  182.483   6.1409  141.965   2.3414  134.929   2.2756 7.036331 3.265025 
1 1 1  -13   28   15 o  110.325   1.5567  118.551   2.2224  108.251   3.4898  136.612   6.1194  103.970   1.6783  116.679   2.6223 -12.70916 3.113385 
1 1 1  -13   28   16 o   47.007   1.2328   22.853   0.7792   27.322   1.4285   17.489   1.7142   52.243   1.3671   41.770   2.0519 10.47296 2.465633 
1 1 1  -13   28   17 o   48.434   1.2262   23.802   0.8180   26.087   1.4991   21.059   1.8002   51.039   1.4686   45.830   1.9640 5.208672 2.452362 
1 1 1  -13   28   18 o   41.102   1.2828   17.146   0.7310   19.326   1.3824   14.700   1.5514   43.922   1.5737   38.283   2.0262 5.638931 2.565538 
1 1 1  -13   28   19 o   25.551   2.0109   6.8353   0.6861   8.6477   1.2902   4.7770   1.4653   29.348   2.1982   21.754   3.3679 7.593960 4.021801 
1 1 1  -13   28   20 o   78.493   1.4775   61.046   1.5433   57.907   2.5313   65.950   3.9537   76.000   1.6654   80.987   2.4409 -4.987633 2.954905 
1 1 1  -13   28   21 o   79.265   1.4177   63.858   1.5109   67.529   2.6081   58.804   3.5912   82.067   1.5890   76.463   2.3483 5.604134 2.835399 
1 1 1  -13   28   22 o   37.143   1.6104   14.144   0.8036   15.492   1.4070   12.349   1.8739   39.288   1.7906   34.999   2.6771 4.289318 3.220740 
1 1 1  -13   28   23 o   39.017   1.6313   15.675   0.8611   17.790   1.5514   13.038   1.9354   42.089   1.8430   35.945   2.6921 6.143997 3.262540 
1 1 1  -13   28   24 o   31.231   2.1438   9.7101   0.8488   9.2467   1.3210   10.543   2.3747   30.305   2.1794   32.157   3.6923 -1.851463 4.287564 
1 1 1  -13   28   25 o   13.854   3.4510   1.7340   0.8090   1.3455   1.3517   2.3132   2.0152   12.243   4.3644   15.464   5.3468 -3.221123 6.901926 
1 1 1  -13   28   26 o   53.755   1.5521   27.906   1.0601   24.604   1.6220   34.136   3.0597   49.474   1.6393   58.037   2.6360 -8.563545 3.104141 
1 1 1  -13   28   27 o   48.417   1.9363   23.951   1.2000   24.272   1.9231   23.418   3.1918   49.050   1.9603   47.783   3.3399 1.267330 3.872699 
1 1 1  -13   28   28 o   20.315   3.0998   4.5276   0.8105   4.9029   1.2964   3.9014   2.1627   21.881   2.9623   18.749   5.4460 3.132488 6.199539 
1 1 1  -13   28   29 o   37.342   2.4522   15.295   1.0206   16.874   1.5299   12.128   3.0659   40.868   1.8717   33.816   4.5331 7.051865 4.904330 
1 1 1  -13   28   30 o   21.467   2.8024   5.0547   0.7631   5.4958   1.2626   4.3807   1.9292   23.156   2.7263   19.777   4.8970 3.378714 5.604713 
1 1 1  -13   28   31 o   21.529   3.4361   5.3680   0.9298   6.0058   1.4131   4.1411   2.7187   24.111   2.9304   18.946   6.2162 5.164948 6.872280 
1 1 1  -13   28   32 o   20.258   3.8243   4.8225   1.1230   5.7600   1.6804   2.9338   3.3853   23.342   3.5995   17.173   6.7488 6.168924 7.648672 
1 1 1  -13   28   33 o   14.508   3.9158   1.8749   1.0154   2.1750   1.4500   1.1735   3.3884   14.086   4.5362   14.930   6.3841 -0.8437243 7.831600 
1 1 1  -13   28   34 o   16.629   3.7984   3.0381   1.1246   4.3069   1.7111   0.6052   3.2809   19.340   4.5036   13.919   6.1179 5.421842 7.596787 
1 1 1  -13   28   35 o   22.706   3.7792   6.6714   1.1132   7.8090   1.6312   4.2271   3.5051   27.180   3.0007   18.231   6.9371 8.949209 7.558299 
1 1 1  -13   28   36 o   14.328   4.0887   1.6277   1.0494   0.3041   1.4961   4.7370   3.5144   9.9238   4.2427   18.731   6.9907 -8.807652 8.177423 
1 1 1  -13   28   37 o   17.283   4.3546   3.1015   1.2267   0.5960   1.8033   8.4326   3.8369   10.969   4.6727   23.598   7.3496 -12.62855 8.709229 
1 1 1  -13   28   38 o   16.692   3.8956   3.1761   1.3428   6.1747   2.4361  -0.5069   2.9921   21.634   5.5913   11.751   5.4257 9.882742 7.791121 
1 1 1  -13   29    1 o  212.775   3.2856  455.613   9.8619  481.588   19.427  428.832   20.029  218.988   4.4357  206.561   4.8483 12.42706 6.571266 
1 1 1  -13   29    2 o  103.062   2.2335  106.511   3.2516  113.252   6.5434   99.852   6.4635  106.312   3.0774   99.813   3.2378 6.498230 4.466976 
1 1 1  -13   29    3 o   19.551   3.9058   3.7756   1.1408   5.7201   2.6450   2.3009   2.0060   23.369   5.7018   15.733   5.3396 7.635935 7.811647 
1 1 1  -13   29    4 o   70.025   2.1482   49.095   2.1079   49.650   4.5896   48.624   3.8984   70.379   3.2606   69.670   2.7977 0.7093277 4.296370 
1 1 1  -13   29    5 o   89.540   2.1147   80.145   2.6619   77.338   4.9582   83.399   5.7477   87.861   2.8216   91.219   3.1505 -3.357422 4.229318 
1 1 1  -13   29    6 o   31.337   2.9347   9.7824   1.2363   10.291   3.0751   9.4402   2.0675   31.991   4.8061   30.683   3.3690 1.308138 5.869314 
1 1 1  -13   29    7 o   40.106   2.0716   16.096   1.1721   16.715   2.4668   15.535   2.2333   40.837   3.0203   39.375   2.8360 1.462032 4.143126 
1 1 1  -13   29    8 o  105.790   2.3289  112.079   4.9275  112.079   4.9275  ?   ?   105.790   2.3289  ?   ?       ?      ? 
1 1 1  -13   29    9 o  141.598   2.6794  200.909   7.5878  200.909   7.5878  ?   ?   141.598   2.6794  ?   ?       ?      ? 
1 1 1  -13   29   10 o   43.993   2.6709   19.397   2.3501   19.397   2.3501  ?   ?    43.993   2.6709  ?   ?       ?      ? 
1 1 1  -13   29   11 f   47.087   4.1754   22.306   3.9322   22.306   3.9322  ?   ?    47.087   4.1754  ?   ?       ?      ? 
1 1 1  -13   29   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   29   13 o  162.899   1.8095  264.454   4.1129  284.387   9.2774  248.580   7.3882  168.338   2.7556  157.461   2.3460 10.87704 3.619007 
1 1 1  -13   29   14 o   82.297   1.3171   68.028   1.5262   63.873   3.1457   71.943   2.9645   79.841   1.9700   84.753   1.7489 -4.911690 2.634294 
1 1 1  -13   29   15 o  161.470   2.1543  262.350   4.8318  264.327   8.7368  259.903   10.810  162.245   2.6925  160.695   3.3636 1.549530 4.308514 
1 1 1  -13   29   16 o   34.462   1.4493   12.282   0.6730   14.675   1.2380   9.4310   1.4746   38.274   1.6173   30.650   2.4055 7.624092 2.898639 
1 1 1  -13   29   17 o  101.039   1.5022  101.441   2.0225   97.567   3.3362  107.406   5.1364   98.673   1.6905  103.405   2.4836 -4.731819 3.004372 
1 1 1  -13   29   18 o   19.491   2.3154   4.1729   0.5844   6.2822   1.1581   2.0244   1.1796   25.009   2.3154   13.972   4.0104 11.03743 4.630816 
1 1 1  -13   29   19 o   47.952   1.3620   23.452   0.8909   25.903   1.6067   20.401   1.9999   50.837   1.5802   45.067   2.2188 5.770653 2.723980 
1 1 1  -13   29   20 o   18.126   2.5485   3.5606   0.6213   4.5803   1.1305   2.3163   1.3793   21.325   2.6506   14.928   4.3535 6.397167 5.096915 
1 1 1  -13   29   21 o   47.139   1.6120   22.688   1.0010   23.989   1.6804   20.770   2.4760   48.897   1.7183   45.382   2.7280 3.514748 3.224053 
1 1 1  -13   29   22 o   29.425   1.8077   8.6263   0.7145   8.1961   1.1889   9.2744   1.7910   28.555   2.0817   30.295   2.9559 -1.740593 3.615369 
1 1 1  -13   29   23 o   38.374   1.7364   15.143   0.9032   16.896   1.6189   12.930   2.0429   40.993   1.9747   35.755   2.8568 5.238312 3.472834 
1 1 1  -13   29   24 o   37.881   1.7549   14.841   0.8836   16.466   1.5329   12.629   2.0859   40.465   1.8941   35.297   2.9547 5.167618 3.509737 
1 1 1  -13   29   25 o   59.258   1.7548   35.983   1.3178   37.325   2.1074   33.743   3.5174   60.925   1.7295   57.591   3.0538 3.333530 3.509537 
1 1 1  -13   29   26 o   44.571   1.9919   20.573   1.1347   21.713   1.8432   18.748   2.9522   46.397   1.9863   42.745   3.4533 3.652290 3.983800 
1 1 1  -13   29   27 o   19.254   3.7628   4.0352   0.9906   4.2148   1.5053   3.6895   2.8969   19.833   3.9347   18.675   6.4151 1.158529 7.525610 
1 1 1  -13   29   28 o   42.216   2.0954   19.470   1.0680   22.708   1.7295   14.242   2.7924   47.431   1.8232   37.001   3.7735 10.42986 4.190856 
1 1 1  -13   29   29 o   32.718   2.6422   10.529   1.0111   9.3389   1.4561   13.234   3.3085   30.281   2.4044   35.155   4.7057 -4.873810 5.284381 
1 1 1  -13   29   30 o   61.982   1.7737   39.355   1.3960   39.567   2.2149   38.993   3.7755   62.552   1.7705   61.411   3.0739 1.140167 3.547331 
1 1 1  -13   29   31 o   15.003   3.9979   2.0770   1.0033   1.6527   1.4684   2.9921   3.1672   12.867   4.5528   17.139   6.5730 -4.271432 7.995729 
1 1 1  -13   29   32 f   18.079   3.9020   3.6989   1.0016   3.6741   1.4776   3.7509   3.1089   18.112   4.1637   18.046   6.6003 0.6605911E-01 7.803923 
1 1 1  -13   29   33 o   12.582   3.9638   0.3053   1.1029  -0.1659   1.5544   1.4561   3.7970   9.5290   4.1992   15.635   6.7241 -6.105903 7.927574 
1 1 1  -13   29   34 o   25.443   3.9525   7.1583   1.1434   5.9996   1.6128   9.9809   3.9291   23.686   3.4045   27.200   7.1342 -3.513617 7.904946 
1 1 1  -13   29   35 o   16.387   4.0389   3.0793   1.1778   3.8308   1.7080   1.4100   3.7939   17.879   4.7104   14.894   6.5622 2.985406 8.077755 
1 1 1  -13   29   36 o   11.326   3.4399   0.3131   1.0328   1.2841   1.8678  -0.8878   2.3101   12.271   4.9448   10.380   4.7832 1.890828 6.879721 
1 1 1  -13   29   37 o   25.346   4.4288   8.0581   1.4031   6.2362   2.0920   11.769   4.2609   22.706   4.7595   27.986   7.4704 -5.280441 8.857690 
1 1 1  -13   30    1 f   31.986   3.0130   10.472   1.3042   9.0593   2.9798   11.572   2.3194   30.005   4.9656   33.968   3.4141 -3.962973 6.026072 
1 1 1  -13   30    2 o  151.219   2.7273  230.243   5.7993  243.216   11.176  216.250   12.055  155.698   3.5890  146.739   4.1075 8.959290 5.454545 
1 1 1  -13   30    3 o   36.113   2.7944   13.102   1.4215   12.936   2.9829   13.253   2.7156   35.887   4.1560   36.339   3.7366 -0.4517021 5.588749 
1 1 1  -13   30    4 o  122.770   2.3476  151.020   4.0712  146.046   7.8582  156.368   8.4480  120.681   3.2558  124.859   3.3830 -4.177971 4.695183 
1 1 1  -13   30    5 o   12.443   3.6478  -0.1419   1.1222  -2.4975   2.8324   1.4039   1.8586   11.274   5.2334   13.613   5.0831 -2.339525 7.295640 
1 1 1  -13   30    6 o   26.550   4.4002   7.4279   1.6395   5.7016   3.2502   9.1853   3.3085   23.425   6.6354   29.675   5.7809 -6.249376 8.800466 
1 1 1  -13   30    7 o   84.115   2.3977   70.828   2.8411   80.972   5.9873   61.667   5.4067   89.838   3.3323   78.392   3.4485 11.44618 4.795461 
1 1 1  -13   30    8 o  136.660   2.5480  187.137   6.9642  187.137   6.9642  ?   ?   136.660   2.5480  ?   ?       ?      ? 
1 1 1  -13   30    9 o   96.236   3.6279   93.032   6.9827   93.032   6.9827  ?   ?    96.236   3.6279  ?   ?       ?      ? 
1 1 1  -13   30   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   30   11 f  125.258   2.3250  157.277   5.8245  157.277   5.8245  ?   ?   125.258   2.3250  ?   ?       ?      ? 
1 1 1  -13   30   12 o  203.709   1.9516  414.261   5.4455  432.092   12.915  401.261   9.4157  207.375   3.1139  200.043   2.3534 7.331726 3.903153 
1 1 1  -13   30   13 o   27.611   1.6979   7.2736   0.5596   8.8136   1.7756   6.5649   0.8172   29.617   2.9976   25.605   1.5957 4.012583 3.395857 
1 1 1  -13   30   14 o  139.613   1.7291  193.825   3.3600  213.206   7.6923  178.793   5.9658  145.712   2.6395  133.514   2.2341 12.19783 3.458126 
1 1 1  -13   30   15 o  111.319   1.6017  123.495   2.4700  131.727   5.7047  117.209   4.3561  114.527   2.4906  108.111   2.0146 6.415436 3.203378 
1 1 1  -13   30   16 o  121.898   1.6982  148.562   2.7540  145.972   4.5619  152.506   6.9489  120.661   1.8904  123.134   2.8217 -2.473503 3.396366 
1 1 1  -13   30   17 o   17.114   2.4708   3.0471   0.5759   2.6788   1.0721   3.4744   1.2442   15.982   3.4523   18.245   3.5357 -2.263869 4.941589 
1 1 1  -13   30   18 o   67.244   1.3099   44.911   1.1833   42.986   1.9722   47.797   2.9583   65.497   1.5056   68.991   2.1440 -3.494865 2.619826 
1 1 1  -13   30   19 o   42.286   1.6096   18.529   0.9106   21.535   1.6312   14.730   2.0613   46.333   1.7603   38.239   2.6953 8.093395 3.219211 
1 1 1  -13   30   20 o   9.7923   2.9696  -0.0893   0.7325  -0.4332   1.3486   0.3195   1.6036   8.7597   3.8791   10.825   4.4974 -2.065221 5.939148 
1 1 1  -13   30   21 o   64.292   1.4982   41.007   1.2489   39.312   1.9907   43.859   3.3515   62.607   1.5898   65.977   2.5400 -3.369884 2.996474 
1 1 1  -13   30   22 o   56.423   1.5566   32.685   1.1472   35.036   1.9169   29.181   2.8570   59.085   1.6222   53.760   2.6571 5.324768 3.113163 
1 1 1  -13   30   23 o   24.364   2.3184   5.8458   0.7573   5.0719   1.2319   7.0810   1.9661   22.393   2.7505   26.334   3.7329 -3.941141 4.636824 
1 1 1  -13   30   24 o   42.679   2.1644   19.484   1.0338   21.184   1.5391   16.005   3.1488   45.911   1.6761   39.447   3.9912 6.464043 4.328839 
1 1 1  -13   30   25 o   42.732   2.0610   18.790   1.1444   19.519   1.8801   17.655   2.9245   43.974   2.1377   41.490   3.5244 2.484417 4.122032 
1 1 1  -13   30   26 o   49.465   1.9318   24.934   1.2240   25.034   1.9569   24.766   3.2686   49.806   1.9645   49.124   3.3269 0.6816483 3.863588 
1 1 1  -13   30   27 o   18.275   3.6355   3.6202   0.9311   3.4468   1.4991   3.9045   2.4576   17.779   4.2644   18.770   5.8892 -0.9910469 7.271055 
1 1 1  -13   30   28 o   17.299   3.7937   3.0160   0.9942   1.6681   1.6067   5.2040   2.6081   13.265   4.7553   21.334   5.9123 -8.068889 7.587348 
1 1 1  -13   30   29 o   61.317   1.8214   39.493   1.4769   44.280   2.5620   32.978   3.4867   66.120   1.9374   56.514   3.0848 9.605724 3.642746 
1 1 1  -13   30   30 o   44.135   2.2662   19.757   1.2319   18.564   1.8678   22.069   3.6188   42.686   2.1878   45.585   3.9693 -2.899559 4.532301 
1 1 1  -13   30   31 o   12.992   3.8983   0.8208   1.1104   0.7127   1.6865   1.0291   3.2502   11.331   4.6496   14.652   6.2584 -3.320866 7.796576 
1 1 1  -13   30   32 o   20.880   3.6925   5.3251   1.2250   7.5633   1.8278   0.7772   3.7140   26.774   3.4135   14.987   6.5488 11.78700 7.385050 
1 1 1  -13   30   33 o   13.404   3.7462   1.1797   1.0880   2.2825   1.6067  -1.1336   3.3700   14.292   4.7786   12.515   5.7708 1.777417 7.492455 
1 1 1  -13   30   34 o   9.6393   3.2478  -2.1048   1.1293  -0.7649   1.6804  -4.8507   3.4437   9.0207   4.1244   10.258   5.0181 -1.237235 6.495539 
1 1 1  -13   30   35 o   28.598   2.9033   8.9594   1.1119   8.1930   1.8371   10.135   2.8170   27.588   3.3294   29.608   4.7572 -2.019567 5.806559 
1 1 1  -13   30   36 o   10.091   3.4531  -2.0466   1.2144  -0.8417   1.6865  -5.1456   4.3377   8.8252   4.0743   11.356   5.5764 -2.530677 6.906295 
1 1 1  -13   30   37 o   11.105   3.5129   0.1509   1.0931   0.2365   1.8524   0.0276   2.6665   10.472   4.6001   11.738   5.3105 -1.265784 7.025833 
1 1 1  -13   31    1 o   63.141   2.3931   40.106   2.1225   38.363   4.4759   41.678   4.0366   61.818   3.6202   64.464   3.1309 -2.646843 4.786293 
1 1 1  -13   31    2 o   73.935   2.2446   54.158   2.3179   62.970   5.2746   47.250   4.1349   79.223   3.3290   68.646   3.0118 10.57663 4.489178 
1 1 1  -13   31    3 o  177.915   3.2458  319.370   8.1336  339.357   15.879  298.380   16.675  183.701   4.3220  172.130   4.8437 11.57074 6.491602 
1 1 1  -13   31    4 o   99.189   2.4893   98.522   3.4679  117.461   7.3667   81.675   6.5526  108.187   3.4046   90.191   3.6326 17.99520 4.978655 
1 1 1  -13   31    5 o  128.025   2.9019  164.821   5.2449  165.931   10.171  163.639   10.829  128.494   3.9579  127.556   4.2447 0.9380188 5.803707 
1 1 1  -13   31    6 o   73.867   3.0090   55.156   3.1187   63.624   6.2822   46.808   6.1931   79.556   3.9483   68.179   4.5418 11.37628 6.018090 
1 1 1  -13   31    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   31    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   31    9 o   80.614   1.7910   65.080   2.8877   65.080   2.8877  ?   ?    80.614   1.7910  ?   ?       ?      ? 
1 1 1  -13   31   10 o   66.800   1.9407   44.704   2.5928   44.704   2.5928  ?   ?    66.800   1.9407  ?   ?       ?      ? 
1 1 1  -13   31   11 o  115.601   2.1419  133.951   4.9521  133.951   4.9521  ?   ?   115.601   2.1419  ?   ?       ?      ? 
1 1 1  -13   31   12 o   39.201   2.1276   15.406   1.6681   15.406   1.6681  ?   ?    39.201   2.1276  ?   ?       ?      ? 
1 1 1  -13   31   13 o   8.4106   2.1647   0.4777   0.3478  -0.1690   0.9554   0.8479   0.5468   7.6680   3.3361   9.1531   2.7594 -1.485181 4.329479 
1 1 1  -13   31   14 o   55.667   1.3301   31.036   0.9750   31.202   2.4945   30.929   1.6005   55.760   2.2368   55.573   1.4400 0.1874084 2.660218 
1 1 1  -13   31   15 o   97.009   1.4562   94.458   1.9927   93.085   4.1349   95.736   3.8461   96.315   2.1466   97.703   1.9683 -1.388634 2.912360 
1 1 1  -13   31   16 o  101.511   1.5219  104.824   2.0389  110.208   3.4222   96.888   5.0442  104.863   1.6318   98.160   2.5694 6.702805 3.043740 
1 1 1  -13   31   17 o   53.917   1.2996   28.158   0.9074   25.175   1.4193   33.445   2.5160   50.129   1.4156   57.706   2.1800 -7.577393 2.599286 
1 1 1  -13   31   18 o   41.961   1.5317   17.917   0.8269   18.629   1.3425   16.776   2.1535   43.108   1.5571   40.815   2.6381 2.293056 3.063354 
1 1 1  -13   31   19 o   13.517   2.9150   1.7182   0.6805   2.7402   1.1182   0.1290   1.7388   16.127   3.5622   10.908   4.6152 5.218430 5.830006 
1 1 1  -13   31   20 o   24.735   2.3537   6.2254   0.7858   6.3652   1.3486   6.0303   1.8831   25.124   2.6839   24.346   3.8674 0.7783661 4.707473 
1 1 1  -13   31   21 o   16.369   3.0107   2.7576   0.6840   2.1688   1.1551   3.6127   1.6773   14.346   3.9169   18.393   4.5734 -4.046837 6.021445 
1 1 1  -13   31   22 o   30.504   2.7355   11.204   0.8689   14.512   1.3916   5.7047   2.3132   38.001   1.8310   23.008   5.1556 14.99266 5.471085 
1 1 1  -13   31   23 o   19.863   3.3944   4.0929   0.8303   4.0366   1.2134   4.2148   2.6296   19.933   3.0439   19.793   6.0683 0.1392841 6.788899 
1 1 1  -13   31   24 o   19.264   3.4459   4.0145   0.8707   4.4698   1.2872   3.0628   2.6911   20.948   3.0723   17.580   6.1690 3.367508 6.891709 
1 1 1  -13   31   25 o   52.373   1.7177   28.233   1.2061   30.324   2.0890   25.378   2.8539   54.838   1.9047   49.908   2.8592 4.930073 3.435482 
1 1 1  -13   31   26 o   46.133   1.9409   21.721   1.1045   21.731   1.7050   21.701   3.1365   46.404   1.8371   45.861   3.4196 0.5438080 3.881819 
1 1 1  -13   31   27 o   24.998   3.0914   6.8456   0.9626   7.3329   1.5698   6.0733   2.4883   26.747   2.9345   23.249   5.4420 3.497684 6.182774 
1 1 1  -13   31   28 o   53.441   1.8300   29.173   1.2630   29.129   2.0337   29.245   3.3331   53.655   1.8951   53.227   3.1310 0.4276848 3.659906 
1 1 1  -13   31   29 o   35.736   2.5529   13.907   1.0346   14.927   1.5514   11.864   3.1058   38.346   2.0228   33.125   4.6880 5.221302 5.105774 
1 1 1  -13   31   30 o   24.100   3.2858   6.2512   0.9573   5.7846   1.4500   7.1578   2.8170   23.579   3.0748   24.622   5.8079 -1.042982 6.571574 
1 1 1  -13   31   31 o   14.444   4.1249   1.6697   1.1504   1.1305   1.7418   2.7187   3.3884   12.147   4.8195   16.742   6.6958 -4.595063 8.249895 
1 1 1  -13   31   32 o   25.149   3.6787   7.1653   1.1962   6.5956   1.9200   8.1070   3.1734   24.733   3.8815   25.565   6.2502 -0.8324814 7.357378 
1 1 1  -13   31   33 o   12.597   3.8826   0.5593   1.2103   0.7281   1.8954   0.2611   3.3485   11.604   4.8595   13.590   6.0567 -1.986742 7.765147 
1 1 1  -13   31   34 o   28.021   4.1276   9.9937   1.3728   10.313   2.0644   9.3604   4.0980   30.907   3.3396   25.134   7.5496 5.773157 8.255226 
1 1 1  -13   31   35 o   19.922   4.4849   5.0249   1.2625   4.1533   1.8493   6.8997   3.9782   18.461   4.9187   21.383   7.5009 -2.921665 8.969772 
1 1 1  -13   31   36 o   11.029   3.6554  -0.3685   1.0754  -0.3226   1.4868  -0.4884   3.8861   8.8700   3.9917   13.187   6.1249 -4.317179 7.310812 
1 1 1  -13   32    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   32    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   32    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   32    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   32    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   32    6 o   46.036   2.6143   21.264   1.6960   20.137   3.1918   22.542   3.6188   44.748   3.5665   47.325   3.8234 -2.577293 5.228555 
1 1 1  -13   32    7 o   61.507   2.0324   38.172   1.7552   42.427   3.4529   33.774   3.5697   65.029   2.6549   57.986   3.0780 7.042606 4.064839 
1 1 1  -13   32    8 o   16.004   4.9924   2.5774   1.7695   2.5774   1.7695  ?   ?    16.004   4.9924  ?   ?       ?      ? 
1 1 1  -13   32    9 o   17.655   3.9141   3.2655   1.3455   3.2655   1.3455  ?   ?    17.655   3.9141  ?   ?       ?      ? 
1 1 1  -13   32   10 o   39.514   2.5073   15.667   1.9814   15.667   1.9814  ?   ?    39.514   2.5073  ?   ?       ?      ? 
1 1 1  -13   32   11 o   8.4596   3.6438  -0.1044   1.1182  -0.1044   1.1182  ?   ?    8.4596   3.6438  ?   ?       ?      ? 
1 1 1  -13   32   12 o   63.671   2.0264   40.655   2.5805   40.655   2.5805  ?   ?    63.671   2.0264  ?   ?       ?      ? 
1 1 1  -13   32   13 o   20.831   4.7110   4.5803   1.9169   4.5803   1.9169  ?   ?    20.831   4.7110  ?   ?       ?      ? 
1 1 1  -13   32   14 o   88.944   1.3050   77.382   1.5443   89.149   4.0305   70.072   2.5037   94.252   2.1381   83.637   1.4968 10.61552 2.609957 
1 1 1  -13   32   15 f   59.391   1.3956   35.406   1.1541   35.245   2.5651   35.537   2.0982   59.248   2.1647   59.533   1.7622 -0.2851143 2.791292 
1 1 1  -13   32   16 o   34.182   1.9021   11.793   0.9009   15.495   1.9261   8.5402   1.6927   39.254   2.4534   29.109   2.9074 10.14482 3.804256 
1 1 1  -13   32   17 o   74.888   1.3890   54.974   1.3226   51.416   2.0521   61.425   3.7202   71.629   1.4324   78.147   2.3803 -6.517097 2.778046 
1 1 1  -13   32   18 o   25.138   1.8047   5.8827   0.5812   4.5435   0.8786   8.5002   1.7172   21.264   2.0659   29.011   2.9596 -7.747366 3.609325 
1 1 1  -13   32   19 o   7.8662   2.5978  -1.4725   0.6384  -2.3071   1.0260  -0.0983   1.6896   5.3254   2.6301   10.407   4.4807 -5.081510 5.195599 
1 1 1  -13   32   20 f   73.051   1.4961   52.951   1.4339   50.458   2.3132   57.016   3.7724   70.908   1.6311   75.194   2.5084 -4.286568 2.992139 
1 1 1  -13   32   21 o   34.228   1.8897   11.563   0.8460   10.660   1.3486   13.084   2.2702   32.547   2.0718   35.909   3.1610 -3.362152 3.779459 
1 1 1  -13   32   22 o   79.743   1.5563   63.377   1.5960   61.219   2.5283   67.071   4.3284   78.071   1.6192   81.416   2.6582 -3.344963 3.112553 
1 1 1  -13   32   23 o   15.611   3.3136   2.5442   0.7763   2.7986   1.2626   2.1381   2.0152   16.175   3.9351   15.047   5.3326 1.127048 6.627290 
1 1 1  -13   32   24 o   51.586   1.7107   26.857   1.1781   26.419   1.9630   27.513   2.9460   51.188   1.9175   51.984   2.8336 -0.7964058 3.421382 
1 1 1  -13   32   25 o   38.347   2.0368   15.128   1.0520   15.667   1.8094   14.380   2.5129   39.314   2.3012   37.380   3.3613 1.934330 4.073596 
1 1 1  -13   32   26 o   24.385   3.1901   6.7687   0.9142   7.6554   1.4223   5.1732   2.5590   27.409   2.5947   21.362   5.8289 6.046553 6.380289 
1 1 1  -13   32   27 o   19.231   3.7545   4.0241   0.9905   3.5574   1.5759   4.8138   2.6665   17.972   4.4113   20.490   6.0767 -2.518848 7.509059 
1 1 1  -13   32   28 f   16.889   3.7436   3.0374   1.0420   3.9997   1.6159   1.2902   2.9338   19.035   4.3394   14.743   6.1016 4.291648 7.487294 
1 1 1  -13   32   29 o   15.761   3.8231   2.4870   0.8800   2.0152   1.2657   3.5635   2.8877   13.635   4.2160   17.887   6.3789 -4.252240 7.646230 
1 1 1  -13   32   30 o   21.040   3.7231   5.2188   1.0349   5.7876   1.5329   4.0366   3.1857   23.486   3.2634   18.593   6.6930 4.893284 7.446208 
1 1 1  -13   32   31 o   14.145   3.8755   1.5920   1.0319   2.2026   1.4469   0.0737   3.5973   14.151   4.5289   14.140   6.2904 0.1045990E-01 7.751090 
1 1 1  -13   32   32 f   17.700   4.4735   3.4780   1.2095   2.4607   1.7480   5.7631   3.9260   14.759   4.9844   20.641   7.4301 -5.881897 8.947095 
1 1 1  -13   32   33 o   18.865   4.0112   4.3563   1.3052   5.9167   1.9507   1.2012   3.9444   22.641   4.4669   15.088   6.6638 7.552877 8.022486 
1 1 1  -13   32   34 o   11.687   3.5127  -0.1839   1.0079  -2.1197   1.6343   2.9307   2.6296   7.5242   3.6298   15.850   6.0151 -8.325403 7.025435 
1 1 1  -13   32   35 o   17.520   3.7927   3.7513   1.1339   4.9490   1.5759   0.6789   4.0427   20.774   3.9360   14.266   6.4844 6.508046 7.585446 
1 1 1  -13   32   36 o   14.666   4.2193   2.3067   1.1902   2.1811   1.6620   2.6235   4.1933   13.617   4.8409   15.715   6.9120 -2.098422 8.438642 
1 1 1  -13   33    1 o   68.195   2.1705   46.766   2.0827   47.604   3.9629   45.837   4.3899   68.859   2.8775   67.532   3.2502 1.326515 4.340993 
1 1 1  -13   33    2 o   67.784   2.2048   46.165   2.0955   55.689   4.4052   37.524   3.9967   74.469   2.9578   61.100   3.2706 13.36845 4.409672 
1 1 1  -13   33    3 o  137.599   2.6782  190.608   5.2104  196.294   10.583  185.094   10.264  139.620   3.7900  135.579   3.7851 4.040619 5.356363 
1 1 1  -13   33    4 o   32.931   2.9320   10.824   1.3213   10.196   2.2641   11.704   3.1734   31.832   3.5563   34.030   4.6626 -2.197689 5.864063 
1 1 1  -13   33    5 o   85.056   2.2018   72.019   2.6248   86.695   5.8122   59.935   4.7862   92.882   3.1288   77.231   3.0986 15.65042 4.403514 
1 1 1  -13   33    6 o   39.119   2.8234   15.429   1.5600   16.644   3.1826   14.260   3.0597   40.636   3.9159   37.602   4.0685 3.034256 5.646891 
1 1 1  -13   33    7 o   42.839   2.3163   18.404   1.9845   18.404   1.9845  ?   ?    42.839   2.3163  ?   ?       ?      ? 
1 1 1  -13   33    8 o   89.479   2.2247   80.290   3.9813   80.290   3.9813  ?   ?    89.479   2.2247  ?   ?       ?      ? 
1 1 1  -13   33    9 o   98.806   2.3132   97.951   4.5711   97.951   4.5711  ?   ?    98.806   2.3132  ?   ?       ?      ? 
1 1 1  -13   33   10 o   55.352   1.9702   30.720   2.1811   30.720   2.1811  ?   ?    55.352   1.9702  ?   ?       ?      ? 
1 1 1  -13   33   11 o   31.087   3.0683   9.7290   1.9077   9.7290   1.9077  ?   ?    31.087   3.0683  ?   ?       ?      ? 
1 1 1  -13   33   12 o   53.247   1.8087   28.422   1.9261   28.422   1.9261  ?   ?    53.247   1.8087  ?   ?       ?      ? 
1 1 1  -13   33   13 o   48.121   1.8449   23.221   1.7756   23.221   1.7756  ?   ?    48.121   1.8449  ?   ?       ?      ? 
1 1 1  -13   33   14 o   56.059   1.2636   31.700   0.8584   30.932   2.4945   32.102   1.3087   55.492   2.2476   56.625   1.1556 -1.133049 2.527225 
1 1 1  -13   33   15 o   44.142   1.4746   19.049   0.8421   21.747   2.3132   17.504   1.3240   46.496   2.4875   41.788   1.5842 4.708282 2.949154 
1 1 1  -13   33   16 o   29.995   2.1308   9.3844   0.7964   8.0118   2.1135   10.214   1.2780   28.096   3.7612   31.893   2.0035 -3.796152 4.261554 
1 1 1  -13   33   17 o   23.978   1.9787   5.6618   0.6264   5.1702   1.0076   6.4696   1.6558   22.674   2.2219   25.282   3.2747 -2.607191 3.957378 
1 1 1  -13   33   18 o   47.468   1.3918   23.119   0.8914   25.811   1.5852   19.661   2.0367   50.732   1.5623   44.204   2.3038 6.528522 2.783564 
1 1 1  -13   33   19 f   60.617   1.5108   37.640   1.2241   40.778   2.1166   33.337   2.9030   63.740   1.6603   57.494   2.5246 6.245892 3.021670 
1 1 1  -13   33   20 o   16.027   2.9299   2.7065   0.6563   2.5713   1.1459   2.8877   1.5360   15.572   3.7240   16.482   4.5242 -0.9102573 5.859746 
1 1 1  -13   33   21 o   60.527   1.5163   35.582   1.1577   32.219   1.7695   41.945   3.3485   56.648   1.5618   64.407   2.5995 -7.758785 3.032582 
1 1 1  -13   33   22 o   55.132   1.6704   31.634   1.2151   35.684   2.1043   26.100   2.8754   59.561   1.7665   50.703   2.8355 8.857330 3.340770 
1 1 1  -13   33   23 o   11.929   3.5007   0.5745   0.7961   0.1413   1.1459   1.5606   2.6081   8.9344   3.7616   14.924   5.9050 -5.990026 7.001380 
1 1 1  -13   33   24 o   13.159   3.4733   1.4286   0.8474   1.7111   1.3701   0.9708   2.2211   13.100   4.4129   13.217   5.3649 -0.1169987 6.946630 
1 1 1  -13   33   25 o   38.379   2.0368   14.800   0.9950   14.039   1.5544   16.153   2.7648   37.241   2.0870   39.516   3.4983 -2.274712 4.073538 
1 1 1  -13   33   26 o   30.933   2.9121   10.386   1.0321   10.869   1.5790   9.4740   2.9798   32.676   2.4162   29.191   5.2994 3.484579 5.824238 
1 1 1  -13   33   27 o   22.568   3.6352   5.2614   1.0063   4.0458   1.4930   7.7752   3.0874   19.273   4.0064   25.863   6.0670 -6.590351 7.270456 
1 1 1  -13   33   28 o   52.236   2.0606   27.844   1.3414   26.984   2.0705   29.427   3.8093   51.543   2.0085   52.928   3.5985 -1.384933 4.121125 
1 1 1  -13   33   29 o   26.743   3.1108   6.7923   1.0044   4.3622   1.4377   12.426   3.3331   20.011   3.7313   33.475   4.9785 -13.46470 6.221538 
1 1 1  -13   33   30 o   32.814   2.7661   11.167   1.0907   10.346   1.6220   12.850   3.3300   31.675   2.5604   33.953   4.9039 -2.278320 5.532108 
1 1 1  -13   33   31 o   16.469   3.4729   2.6035   1.1344   5.0381   1.7172  -2.1350   3.3423   21.165   4.2062   11.772   5.5275 9.393390 6.945899 
1 1 1  -13   33   32 f   44.196   2.4972   21.114   1.4027   21.495   2.2518   20.484   3.7202   45.522   2.4733   42.869   4.3391 2.653740 4.994440 
1 1 1  -13   33   33 o   19.583   4.3102   5.0020   1.3095   5.4036   1.9292   4.1533   4.0765   21.333   4.6508   17.833   7.2582 3.499353 8.620414 
1 1 1  -13   33   34 o   17.530   4.1274   3.8176   1.2967   4.8814   1.9784   1.7940   3.7632   19.971   4.9676   15.089   6.5927 4.881922 8.254708 
1 1 1  -13   33   35 o   11.412   3.4620  -1.1496   1.2317   1.9292   1.8340  -7.4465   3.7509   13.297   5.0301   9.5273   4.7582 3.769646 6.924033 
1 1 1  -13   34    1 o   74.960   2.2199   56.399   2.3484   53.904   4.4790   59.148   4.9367   73.231   3.0581   76.690   3.2186 -3.458214 4.439768 
1 1 1  -13   34    2 o   47.275   2.5556   22.667   1.6900   24.957   3.2502   20.186   3.5205   49.811   3.2625   44.738   3.9345 5.072517 5.111223 
1 1 1  -13   34    3 o   40.075   2.4953   15.878   1.3910   19.747   3.2317   12.955   2.4422   44.273   3.6498   35.877   3.4036 8.396442 4.990544 
1 1 1  -13   34    4 o   67.469   2.1704   46.014   2.0368   48.347   3.7571   43.251   4.4483   69.387   2.7073   65.550   3.3930 3.836845 4.340742 
1 1 1  -13   34    5 o   64.047   2.3575   41.287   2.1297   41.211   4.0858   41.371   4.4483   64.003   3.1919   64.092   3.4702 -0.8892059E-01 4.714922 
1 1 1  -13   34    6 o  107.025   2.6043  115.625   3.9207  133.555   8.0916   98.771   7.6063  115.122   3.5144   98.927   3.8444 16.19489 5.208651 
1 1 1  -13   34    7 o   22.780   2.6364   5.2132   1.2012   5.2132   1.2012  ?   ?    22.780   2.6364  ?   ?       ?      ? 
1 1 1  -13   34    8 o   44.549   2.3790   19.925   2.1197   19.925   2.1197  ?   ?    44.549   2.3790  ?   ?       ?      ? 
1 1 1  -13   34    9 f  136.318   2.5938  186.725   7.0717  186.725   7.0717  ?   ?   136.318   2.5938  ?   ?       ?      ? 
1 1 1  -13   34   10 o   61.439   2.1500   37.878   2.6419   37.878   2.6419  ?   ?    61.439   2.1500  ?   ?       ?      ? 
1 1 1  -13   34   11 o   60.848   1.8882   37.131   2.2979   37.131   2.2979  ?   ?    60.848   1.8882  ?   ?       ?      ? 
1 1 1  -13   34   12 o   49.790   2.1780   24.892   2.1688   24.892   2.1688  ?   ?    49.790   2.1780  ?   ?       ?      ? 
1 1 1  -13   34   13 o   33.558   2.8470   11.345   1.9108   11.345   1.9108  ?   ?    33.558   2.8470  ?   ?       ?      ? 
1 1 1  -13   34   14 o   46.411   2.1612   21.639   2.0060   21.639   2.0060  ?   ?    46.411   2.1612  ?   ?       ?      ? 
1 1 1  -13   34   15 o   10.169   2.3585   0.8269   0.4466  -0.2980   1.1551   1.5360   0.7281   8.2422   3.6264   12.096   3.0164 -3.854200 4.716918 
1 1 1  -13   34   16 o   27.284   1.7548   7.0383   0.6385   11.283   1.6988   4.4820   1.0230   33.468   2.5380   21.100   2.4241 12.36781 3.509634 
1 1 1  -13   34   17 o   28.404   1.8432   8.2825   0.6568   8.6907   1.0445   7.5909   1.7695   29.425   1.7748   27.382   3.2311 2.042732 3.686429 
1 1 1  -13   34   18 o   62.229   1.5259   39.359   1.2400   40.735   2.0429   37.236   3.1549   63.713   1.6032   60.745   2.5969 2.968319 3.051882 
1 1 1  -13   34   19 o   43.513   1.6547   18.932   0.9393   18.426   1.5145   19.759   2.4730   42.827   1.7681   44.198   2.7976 -1.371059 3.309488 
1 1 1  -13   34   20 o   31.472   1.8937   9.7977   0.7595   9.1822   1.1827   10.903   2.1228   30.207   1.9577   32.737   3.2422 -2.529667 3.787384 
1 1 1  -13   34   21 o   15.070   3.1827   2.3270   0.7017   2.7556   1.0353   1.4254   2.1780   16.149   3.3192   13.990   5.4316 2.158604 6.365479 
1 1 1  -13   34   22 o   79.283   1.8399   62.757   1.8190   60.242   2.7955   67.443   5.2070   77.342   1.8072   81.224   3.2053 -3.881767 3.679723 
1 1 1  -13   34   23 o   15.430   3.2906   2.5008   0.8019   3.1549   1.3240   1.4961   2.0337   17.121   3.9452   13.739   5.2676 3.381567 6.581194 
1 1 1  -13   34   24 o   29.416   2.5116   9.1985   0.9242   9.9041   1.4868   8.0394   2.4422   31.224   2.3809   27.608   4.4231 3.616312 5.023238 
1 1 1  -13   34   25 o   59.045   1.7987   36.480   1.3043   38.867   2.0521   32.317   3.5789   62.090   1.6525   55.999   3.1955 6.090923 3.597476 
1 1 1  -13   34   26 o   30.142   2.6870   9.4049   1.0585   8.9948   1.7080   10.073   2.7832   29.582   2.8869   30.702   4.5327 -1.119452 5.373980 
1 1 1  -13   34   27 o   26.616   3.4478   8.3150   1.0970   9.6461   1.7510   6.0826   2.9368   30.594   2.8618   22.638   6.2738 7.955801 6.895657 
1 1 1  -13   34   28 o   21.728   3.5031   4.9416   0.9064   4.0151   1.3148   6.9980   2.9184   19.263   3.5457   24.194   6.0428 -4.931101 7.006224 
1 1 1  -13   34   29 o   16.504   3.8888   2.4323   0.9276   0.8049   1.3210   6.2699   3.1150   10.609   4.2009   22.399   6.5455 -11.78997 7.777649 
1 1 1  -13   34   30 o   19.557   3.4506   4.6309   1.0660   6.5802   1.6005   0.7434   3.1918   25.017   3.1988   14.098   6.1151 10.91928 6.901264 
1 1 1  -13   34   31 o   18.721   4.4250   3.9537   1.1036   3.4345   1.4715   5.5112   4.4145   17.301   4.2724   20.140   7.7505 -2.838484 8.850039 
1 1 1  -13   34   32 o   13.137   3.5255   0.2876   1.1779   3.1119   1.7603  -5.4251   3.5604   16.119   4.9695   10.155   5.0021 5.964415 7.051019 
1 1 1  -13   34   33 o   32.613   3.5834   11.612   1.3604   9.5170   1.9814   16.202   4.3407   29.742   3.3310   35.484   6.3456 -5.741652 7.166804 
1 1 1  -13   34   34 o   21.435   4.4435   5.7975   1.2473   4.5435   1.8125   8.5647   3.9997   19.344   4.7201   23.526   7.5299 -4.182533 8.886970 
1 1 1  -13   34   35 o   33.548   3.6651   14.172   1.3395   15.013   2.0275   12.534   3.9475   37.552   2.6996   29.544   6.8149 8.008137 7.330143 
1 1 1  -13   35    1 o   33.442   3.5925   12.070   1.5540   15.848   2.9676   7.9165   3.2625   39.619   3.7451   27.265   6.1318 12.35378 7.185049 
1 1 1  -13   35    2 o   99.017   2.4158   98.830   3.3787   98.743   6.5679   98.921   6.9581   98.995   3.3173   99.039   3.5128 -0.4405212E-01 4.831595 
1 1 1  -13   35    3 o   89.778   2.3067   81.252   2.9207   82.581   5.6371   79.823   6.0611   90.570   3.1120   88.986   3.4056 1.584343 4.613341 
1 1 1  -13   35    4 o   79.741   2.4502   64.199   2.7581   61.191   5.5972   67.120   5.4374   77.872   3.5938   81.609   3.3314 -3.737053 4.900376 
1 1 1  -13   35    5 o   96.951   2.2591   93.786   3.0707  111.600   6.8075   79.147   5.5941  105.250   3.2340   88.651   3.1551 16.59863 4.518132 
1 1 1  -13   35    6 o   88.135   2.3035   78.445   2.8598   74.259   5.8952   82.388   5.5542   85.810   3.4350   90.461   3.0699 -4.651276 4.606928 
1 1 1  -13   35    7 o   69.117   2.0556   47.920   2.8416   47.920   2.8416  ?   ?    69.117   2.0556  ?   ?       ?      ? 
1 1 1  -13   35    8 o   74.109   2.1224   55.112   3.1457   55.112   3.1457  ?   ?    74.109   2.1224  ?   ?       ?      ? 
1 1 1  -13   35    9 o   59.456   1.8962   35.454   2.2548   35.454   2.2548  ?   ?    59.456   1.8962  ?   ?       ?      ? 
1 1 1  -13   35   10 o   50.850   2.4256   25.989   2.4668   25.989   2.4668  ?   ?    50.850   2.4256  ?   ?       ?      ? 
1 1 1  -13   35   11 o   16.929   5.1743   2.9522   1.9139   2.9522   1.9139  ?   ?    16.929   5.1743  ?   ?       ?      ? 
1 1 1  -13   35   12 o  105.808   2.3648  112.558   5.0043  112.558   5.0043  ?   ?   105.808   2.3648  ?   ?       ?      ? 
1 1 1  -13   35   13 o   32.544   2.3740   10.654   1.5452   10.654   1.5452  ?   ?    32.544   2.3740  ?   ?       ?      ? 
1 1 1  -13   35   14 o   11.900   4.6308   0.9277   1.5852   0.9277   1.5852  ?   ?    11.900   4.6308  ?   ?       ?      ? 
1 1 1  -13   35   15 o   21.324   2.8143   6.1529   0.5623   1.9323   2.1228   7.6739   0.7649   14.976   5.4563   27.671   1.3822 -12.69580 5.628617 
1 1 1  -13   35   16 o   34.798   1.8269   12.552   0.7937   10.985   2.1197   13.489   1.2687   32.935   3.2180   36.660   1.7304 -3.724976 3.653708 
1 1 1  -13   35   17 o   36.651   1.7852   13.596   0.9208   15.013   1.8309   12.162   1.8524   38.597   2.3718   34.704   2.6689 3.892895 3.570488 
1 1 1  -13   35   18 o   84.812   1.6771   73.405   1.8540   76.471   3.0566   68.678   4.7124   87.250   1.7517   82.374   2.8604 4.875710 3.354131 
1 1 1  -13   35   19 o   36.399   1.7618   13.286   0.8034   13.031   1.2472   13.747   2.2579   36.009   1.7318   36.789   3.0687 -0.7802010 3.523674 
1 1 1  -13   35   20 o   41.771   1.7581   17.629   0.9837   17.535   1.6527   17.768   2.4299   41.721   1.9807   41.821   2.9052 -0.1002998 3.516153 
1 1 1  -13   35   21 o   58.610   1.6457   33.365   1.1627   30.563   1.7172   39.239   3.6004   55.140   1.5572   62.080   2.8998 -6.940258 3.291423 
1 1 1  -13   35   22 o   33.074   2.3126   11.252   0.9728   11.351   1.5483   11.084   2.6173   33.478   2.3124   32.671   4.0056 0.8070068 4.625200 
1 1 1  -13   35   23 o   31.860   2.2227   10.868   0.8889   12.245   1.4623   8.7337   2.2671   34.779   2.1022   28.941   3.9168 5.838524 4.445321 
1 1 1  -13   35   24 o   21.889   3.1385   5.3766   0.8883   6.2024   1.4776   4.1318   2.2272   24.581   3.0057   19.197   5.5106 5.383444 6.276983 
1 1 1  -13   35   25 o   31.462   2.4954   10.508   0.9251   10.955   1.4039   9.6461   2.7126   32.853   2.1367   30.070   4.5104 2.782330 4.990871 
1 1 1  -13   35   26 o   11.192   3.2551   0.1427   0.8867   1.3763   1.3701  -2.1197   2.5129   12.132   4.3871   10.252   4.8100 1.880185 6.510252 
1 1 1  -13   35   27 o   16.092   4.1476   1.8652   0.9614   0.2703   1.2964   6.4420   3.7202   9.5340   4.0070   22.651   7.2632 -13.11664 8.295195 
1 1 1  -13   35   28 o   16.167   3.7791   2.6421   1.0323   3.6157   1.4438   0.1997   3.6219   18.006   4.1000   14.328   6.3495 3.677343 7.558130 
1 1 1  -13   35   29 o   30.203   3.1314   9.6397   1.0290   8.9303   1.4715   11.290   3.4222   29.449   2.4984   30.956   5.7428 -1.507465 6.262720 
1 1 1  -13   35   30 o   29.700   3.4734   9.4244   1.2478   7.6124   1.8616   13.108   3.7847   26.675   3.4895   32.726   6.0068 -6.051224 6.946815 
1 1 1  -13   35   31 o   31.166   3.6292   11.355   1.3073   11.351   1.9937   11.363   3.7970   32.752   3.0436   29.579   6.5893 3.173256 7.258308 
1 1 1  -13   35   32 o   32.558   4.0251   13.346   1.4146   14.036   2.0920   11.904   4.3684   36.420   2.8721   28.696   7.5205 7.723618 8.050297 
1 1 1  -13   35   33 o   16.194   4.3978   3.0794   1.2187   2.5037   1.7418   4.4206   4.0581   14.514   4.9755   17.874   7.2531 -3.360222 8.795608 
1 1 1  -13   35   34 o   10.359   3.4558  -1.2321   1.1777  -0.3348   1.7326  -3.1365   3.6772   9.5027   4.2909   11.216   5.4184 -1.713395 6.911630 
1 1 1  -13   36    1 o   52.794   2.3014   28.279   1.6470   26.975   3.8891   29.236   2.8570   51.661   3.7641   53.927   2.6489 -2.266270 4.602729 
1 1 1  -13   36    2 o   46.556   2.7942   21.919   1.8346   22.214   3.8492   21.651   3.5051   46.832   4.1096   46.280   3.7869 0.5522194 5.588304 
1 1 1  -13   36    3 o   33.379   3.3444   11.343   1.5759   10.494   3.1334   12.202   3.1703   32.103   4.8803   34.655   4.5741 -2.551880 6.688758 
1 1 1  -13   36    4 o   92.774   2.5685   86.725   3.3375   89.834   7.3329   84.127   6.1256   94.227   3.8911   91.321   3.3539 2.905602 5.136995 
1 1 1  -13   36    5 o   71.095   2.5632   51.144   2.5648   52.353   4.8998   49.816   5.3821   72.023   3.4016   70.168   3.8352 1.854370 5.126348 
1 1 1  -13   36    6 o  104.234   2.4912  109.029   3.6463  129.445   7.9442   91.708   6.7400  113.197   3.5090   95.272   3.5372 17.92587 4.982479 
1 1 1  -13   36    7 o   90.957   2.1396   83.058   3.8922   83.058   3.8922  ?   ?    90.957   2.1396  ?   ?       ?      ? 
1 1 1  -13   36    8 o   77.538   2.1315   60.365   3.3055   60.365   3.3055  ?   ?    77.538   2.1315  ?   ?       ?      ? 
1 1 1  -13   36    9 o   54.926   2.1925   30.302   2.4084   30.302   2.4084  ?   ?    54.926   2.1925  ?   ?       ?      ? 
1 1 1  -13   36   10 o   25.086   3.1226   6.3529   1.5667   6.3529   1.5667  ?   ?    25.086   3.1226  ?   ?       ?      ? 
1 1 1  -13   36   11 o   66.847   2.3185   44.934   3.0996   44.934   3.0996  ?   ?    66.847   2.3185  ?   ?       ?      ? 
1 1 1  -13   36   12 o   34.426   3.2080   11.987   2.2088   11.987   2.2088  ?   ?    34.426   3.2080  ?   ?       ?      ? 
1 1 1  -13   36   13 o   18.651   5.4705   3.6680   2.1719   3.6680   2.1719  ?   ?    18.651   5.4705  ?   ?       ?      ? 
1 1 1  -13   36   14 o   25.235   4.0173   6.4881   2.0275   6.4881   2.0275  ?   ?    25.235   4.0173  ?   ?       ?      ? 
1 1 1  -13   36   15 o   35.047   3.3352   12.460   2.3378   12.460   2.3378  ?   ?    35.047   3.3352  ?   ?       ?      ? 
1 1 1  -13   36   16 o   15.693   2.8238   2.6582   0.5965   1.3916   1.8862   3.2440   0.8724   13.449   5.0972   17.936   2.4320 -4.487813 5.647647 
1 1 1  -13   36   17 o   11.668   3.3574   0.5804   0.7570   1.5452   2.2917   0.1044   1.1305   14.486   5.5823   8.8507   3.7318 5.635207 6.714820 
1 1 1  -13   36   18 o   40.966   1.6490   16.515   0.8637   15.335   1.3455   18.629   2.4115   39.061   1.7223   42.871   2.8125 -3.810074 3.297969 
1 1 1  -13   36   19 o   17.564   2.8068   3.3291   0.6436   3.6925   1.0230   2.7126   1.7357   19.086   2.6799   16.042   4.9325 3.043840 5.613508 
1 1 1  -13   36   20 o   36.254   2.0308   14.261   0.8938   16.659   1.4531   10.426   2.3224   40.675   1.7862   31.833   3.6478 8.842319 4.061671 
1 1 1  -13   36   21 o   32.331   2.2019   10.015   0.9462   7.1578   1.4930   14.961   2.5835   26.504   2.8166   38.159   3.3852 -11.65562 4.403744 
1 1 1  -13   36   22 o   13.458   3.4842   1.5496   0.7145   1.4438   0.9923   1.8217   2.5528   11.831   3.7468   15.084   5.8754 -3.253119 6.968409 
1 1 1  -13   36   23 o   19.811   3.2313   4.1999   0.8676   3.3208   1.4838   5.4374   2.0890   17.431   4.2814   22.191   4.8408 -4.760159 6.462502 
1 1 1  -13   36   24 o   18.194   3.7947   3.0926   0.8343   1.9722   1.1428   6.1225   3.0904   13.551   3.9661   22.838   6.4707 -9.286807 7.589481 
1 1 1  -13   36   25 o   25.026   3.3315   7.2934   0.9580   8.2145   1.4592   5.5327   2.7894   28.329   2.5755   21.723   6.1451 6.605478 6.662977 
1 1 1  -13   36   26 o   12.791   3.5889   1.1808   0.9293   1.4684   1.4684   0.6851   2.5313   12.459   4.5382   13.122   5.5610 -0.6627331 7.177728 
1 1 1  -13   36   27 o   10.605   3.5215  -0.4235   0.8140  -0.4270   1.0537  -0.4116   3.5789   7.4542   3.3571   13.756   6.1915 -6.301557 7.043084 
1 1 1  -13   36   28 o   9.0995   3.0530  -0.9417   0.7645  -0.7004   1.0568  -1.5729   2.7648   7.0500   3.2431   11.149   5.1736 -4.098982 6.106083 
1 1 1  -13   36   29 o   24.467   3.6575   8.0643   1.0926   10.131   1.5944   3.5635   3.4714   31.278   2.5487   17.656   6.8566 13.62157 7.315012 
1 1 1  -13   36   30 o   11.815   3.6960  -0.3096   1.2315   1.0568   1.8985  -2.8324   3.5051   12.125   4.9471   11.505   5.4926 0.6198797 7.392064 
1 1 1  -13   36   31 o   17.569   4.2976   3.7744   1.1798   3.5819   1.6988   4.2117   3.8615   17.247   4.7685   17.892   7.1511 -0.6449356 8.595187 
1 1 1  -13   36   32 o   31.655   4.2699   12.935   1.3879   13.363   1.9599   11.895   4.7555   35.595   2.7531   27.714   8.0838 7.881029 8.539780 
1 1 1  -13   36   33 o   27.369   4.2826   10.879   1.3361   12.227   1.8371   7.2837   4.8998   33.990   2.7023   20.748   8.1278 13.24254 8.565299 
1 1 1  -13   37    1 o   26.021   4.2155   7.2309   1.5007   7.1516   2.7034   7.3298   3.3731   25.952   5.3882   26.089   6.4845 -0.1364956 8.431026 
1 1 1  -13   37    2 o   19.692   4.4409   3.6043   1.4983   1.2227   2.8385   6.2669   3.1734   15.219   6.1111   24.165   6.4453 -8.946391 8.881855 
1 1 1  -13   37    3 o   67.704   2.5673   46.386   2.4567   48.525   4.9459   44.274   4.8814   69.268   3.5701   66.139   3.6903 3.129478 5.134562 
1 1 1  -13   37    4 o   43.322   3.1137   19.181   1.8949   21.200   3.7294   17.096   3.8523   45.702   4.0801   40.941   4.7046 4.761036 6.227430 
1 1 1  -13   37    5 o   80.645   2.7381   65.799   3.1068   68.137   6.6662   63.759   5.8184   81.927   4.0684   79.363   3.6656 2.564072 5.476192 
1 1 1  -13   37    6 o   31.475   2.8890   9.9840   1.8186   9.9840   1.8186  ?   ?    31.475   2.8890  ?   ?       ?      ? 
1 1 1  -13   37    7 o   96.649   2.3569   93.911   4.5558   93.911   4.5558  ?   ?    96.649   2.3569  ?   ?       ?      ? 
1 1 1  -13   37    8 o   35.907   2.4811   12.973   1.7818   12.973   1.7818  ?   ?    35.907   2.4811  ?   ?       ?      ? 
1 1 1  -13   37    9 o   18.273   5.0647   3.5359   1.9139   3.5359   1.9139  ?   ?    18.273   5.0647  ?   ?       ?      ? 
1 1 1  -13   37   10 o   10.068   4.4277  -0.4086   1.7203  -0.4086   1.7203  ?   ?    10.068   4.4277  ?   ?       ?      ? 
1 1 1  -13   37   11 o   24.615   3.5006   6.1440   1.7234   6.1440   1.7234  ?   ?    24.615   3.5006  ?   ?       ?      ? 
1 1 1  -13   37   12 o   54.940   2.2869   30.367   2.5129   30.367   2.5129  ?   ?    54.940   2.2869  ?   ?       ?      ? 
1 1 1  -13   37   13 o   17.774   5.1103   3.3423   1.9139   3.3423   1.9139  ?   ?    17.774   5.1103  ?   ?       ?      ? 
1 1 1  -13   37   14 o   27.304   4.0054   7.6186   2.1873   7.6186   2.1873  ?   ?    27.304   4.0054  ?   ?       ?      ? 
1 1 1  -13   37   15 o   26.296   4.3575   7.1055   2.2917   7.1055   2.2917  ?   ?    26.296   4.3575  ?   ?       ?      ? 
1 1 1  -13   37   16 f   32.398   1.5892   9.5881   0.5595   13.194   2.0828   8.2637   0.7649   36.089   2.8856   28.707   1.3323 7.382530 3.178365 
1 1 1  -13   37   17 o   65.738   1.3853   42.513   1.2523   51.352   3.0413   36.326   2.1289   71.373   2.1306   60.104   1.7710 11.26859 2.770515 
1 1 1  -13   37   18 o   22.706   2.8134   5.5208   0.8566   3.2594   1.6343   8.0118   1.8002   17.386   4.6201   28.026   3.2116 -10.64008 5.626719 
1 1 1  -13   37   19 o   37.523   1.7689   14.068   0.8453   13.492   1.3240   15.084   2.3378   36.599   1.8088   38.446   3.0403 -1.846699 3.537723 
1 1 1  -13   37   20 o   9.3753   2.9755  -0.2194   0.6430  -0.0184   0.8970  -0.7281   2.2702   7.6437   3.2771   11.107   4.9674 -3.463292 5.951027 
1 1 1  -13   37   21 o   25.452   2.9301   7.3348   0.8531   8.3528   1.3332   5.5265   2.3685   28.687   2.3238   22.218   5.3798 6.468771 5.860273 
1 1 1  -13   37   22 o   16.578   3.6173   2.7760   0.8807   1.8033   1.3978   4.4329   2.3808   13.320   4.4572   19.837   5.6985 -6.516705 7.234598 
1 1 1  -13   37   23 o   28.446   2.4084   8.6713   0.8717   9.6184   1.4438   7.2284   2.1995   30.742   2.3483   26.151   4.2055 4.590763 4.816733 
1 1 1  -13   37   24 o   22.444   3.5229   5.0555   0.9185   4.0827   1.3025   7.3820   3.1150   19.833   3.2837   25.055   6.2339 -5.222515 7.045900 
1 1 1  -13   37   25 o   25.095   2.9097   6.2050   0.9352   3.7140   1.4377   10.841   2.6757   18.367   4.0239   31.824   4.2039 -13.45672 5.819392 
1 1 1  -13   37   26 o   13.265   3.3923   1.2657   0.9127   2.5467   1.3609  -1.3425   2.7709   15.119   4.2972   11.411   5.2503 3.708020 6.784654 
1 1 1  -13   37   27 o   15.329   4.1248   1.8827   0.9349   0.7404   1.2595   5.1732   3.6280   10.323   4.0976   20.334   7.1601 -10.01037 8.249696 
1 1 1  -13   37   28 o   17.510   4.1259   2.9243   1.0476   1.0875   1.5022   7.1578   3.4621   11.544   4.5049   23.477   6.9135 -11.93250 8.251703 
1 1 1  -13   37   29 o   19.637   4.3178   4.4329   1.1248   3.4898   1.6005   6.6632   3.7847   17.316   4.5587   21.958   7.3343 -4.642256 8.635586 
1 1 1  -13   37   30 o   12.951   3.9798   0.9338   1.1387   0.5591   1.6589   1.7541   3.6311   10.738   4.5237   15.164   6.5491 -4.426041 7.959601 
1 1 1  -13   37   31 o   30.482   3.7303   11.839   1.2082   13.289   1.8002   8.8781   3.6741   35.689   2.5221   25.275   7.0214 10.41330 7.460598 
1 1 1  -13   37   32 o   46.567   2.6896   23.405   1.4508   22.017   2.1228   26.401   4.5834   45.964   2.3091   47.170   4.8584 -1.206497 5.379210 
1 1 1  -13   37   33 o   16.685   4.2612   3.4982   1.2544   3.8277   1.7725   2.7003   4.2916   17.503   4.8817   15.867   6.9857 1.635834 8.522367 
1 1 1  -13   38    1 o   46.851   3.0699   22.580   2.0040   19.375   4.1626   25.556   3.8646   43.520   4.7823   50.181   3.8506 -6.660393 6.139853 
1 1 1  -13   38    2 o   61.044   2.7714   37.556   2.3710   41.681   5.2746   34.188   4.3069   64.017   4.1197   58.071   3.7083 5.946301 5.542889 
1 1 1  -13   38    3 o  124.007   3.0661  156.705   5.3760  156.859   10.884  156.555   10.623  124.040   4.3873  123.975   4.2843 0.6527710E-01 6.132218 
1 1 1  -13   38    4 o   26.901   3.8480   7.6391   1.3914   8.3374   3.1918   7.0994   2.4668   27.881   5.9046   25.921   4.9360 1.960630 7.695995 
1 1 1  -13   38    5 o   24.471   4.9748   6.4170   1.8297   5.0289   3.5236   7.9165   3.8062   21.994   7.0703   26.948   7.0003 -4.954672 9.949545 
1 1 1  -13   38    6 o   70.427   2.0588   49.828   2.9000   49.828   2.9000  ?   ?    70.427   2.0588  ?   ?       ?      ? 
1 1 1  -13   38    7 o   92.896   2.3115   86.812   4.2947   86.812   4.2947  ?   ?    92.896   2.3115  ?   ?       ?      ? 
1 1 1  -13   38    8 o   20.487   4.2781   4.4390   1.6957   4.4390   1.6957  ?   ?    20.487   4.2781  ?   ?       ?      ? 
1 1 1  -13   38    9 o   6.3258   3.0706  -2.0890   1.2227  -2.0890   1.2227  ?   ?    6.3258   3.0706  ?   ?       ?      ? 
1 1 1  -13   38   10 o   11.853   4.9248   0.4024   1.9231   0.4024   1.9231  ?   ?    11.853   4.9248  ?   ?       ?      ? 
1 1 1  -13   38   11 f   19.410   5.0491   4.0305   1.9784   4.0305   1.9784  ?   ?    19.410   5.0491  ?   ?       ?      ? 
1 1 1  -13   38   12 o   36.460   2.9490   13.449   2.1504   13.449   2.1504  ?   ?    36.460   2.9490  ?   ?       ?      ? 
1 1 1  -13   38   13 o   30.817   2.8809   9.6092   1.7756   9.6092   1.7756  ?   ?    30.817   2.8809  ?   ?       ?      ? 
1 1 1  -13   38   14 f   36.497   2.7356   13.471   1.9968   13.471   1.9968  ?   ?    36.497   2.7356  ?   ?       ?      ? 
1 1 1  -13   38   15 o   36.495   3.5059   13.591   2.5590   13.591   2.5590  ?   ?    36.495   3.5059  ?   ?       ?      ? 
1 1 1  -13   38   16 o   32.987   3.4085   11.114   2.2487   11.114   2.2487  ?   ?    32.987   3.4085  ?   ?       ?      ? 
1 1 1  -13   38   17 o   13.000   3.1559   1.5061   0.6423   0.7619   2.1873   1.8155   0.9093   12.918   5.2969   13.081   3.4325 -0.1634035 6.311822 
1 1 1  -13   38   18 o   43.296   1.6743   19.151   0.9857   17.894   2.2917   20.100   1.7295   41.949   2.7316   44.644   1.9370 -2.695114 3.348671 
1 1 1  -13   38   19 o   35.453   1.8130   12.342   0.8139   11.213   1.2503   14.448   2.3316   33.341   1.8750   37.565   3.1035 -4.224327 3.625914 
1 1 1  -13   38   20 o   24.254   2.8155   6.3551   0.8110   6.6509   1.2657   5.8276   2.2579   25.571   2.4748   22.936   5.0581 2.634970 5.631021 
1 1 1  -13   38   21 o   14.244   3.2904   1.9997   0.7374   2.4146   1.0844   1.1182   2.3040   14.961   3.6512   13.527   5.4750 1.433913 6.580797 
1 1 1  -13   38   22 o   21.896   3.0046   4.4485   0.8245   2.3316   1.2042   9.0440   2.6143   14.649   3.9992   29.143   4.4852 -14.49399 6.009219 
1 1 1  -13   38   23 o   12.334   3.5071   0.8621   0.8918   1.4223   1.3271  -0.2857   2.7187   12.183   4.3264   12.485   5.5209 -0.3024569 7.014165 
1 1 1  -13   38   24 o   33.091   2.7629   11.182   1.0817   10.343   1.5882   12.973   3.3915   31.773   2.4994   34.409   4.9282 -2.636721 5.525723 
1 1 1  -13   38   25 o   15.427   4.0628   2.2584   1.0513   1.5575   1.5821   3.6465   3.1334   12.796   4.7057   18.059   6.6243 -5.262344 8.125562 
1 1 1  -13   38   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   38   27 o   16.705   4.1981   2.9212   1.1020   3.0659   1.5206   2.5405   4.0028   16.404   4.5009   17.006   7.0879 -0.6013012 8.396215 
1 1 1  -13   38   28 o   11.809   3.4174  -0.1742   1.0693   1.9814   1.5913  -4.5896   3.2594   13.540   4.7445   10.079   4.9198 3.461267 6.834801 
1 1 1  -13   38   29 o   26.441   3.7361   8.5624   1.2075   9.1883   1.8924   7.4588   3.3362   29.346   3.2242   23.535   6.7407 5.810465 7.472112 
1 1 1  -13   38   30 o   20.323   4.2690   5.3155   1.2552   5.5695   1.8094   4.7401   4.0980   21.989   4.2667   18.656   7.3955 3.332499 8.538031 
1 1 1  -13   38   31 o   20.762   3.8430   5.6272   1.1127   6.3375   1.6067   4.0274   3.6188   24.156   3.3256   17.369   6.9293 6.787172 7.685985 
1 1 1  -13   38   32 o   31.081   3.7861   11.314   1.2140   10.386   1.6957   13.652   4.2731   31.300   2.7089   30.862   7.0711 0.4379406 7.572223 
1 1 1  -13   39    1 o   21.744   4.7561   4.9665   1.5969   4.4421   2.9184   5.6003   3.5267   20.576   6.4100   22.911   7.0282 -2.334671 9.512271 
1 1 1  -13   39    2 o   21.588   3.9933   4.9807   1.2561   3.5697   2.4392   6.4788   2.5897   18.587   5.8732   24.589   5.4122 -6.001415 7.986684 
1 1 1  -13   39    3 o   19.314   4.8395   3.0900   1.6773   1.0138   2.9000   5.9382   3.9782   14.981   6.1136   23.647   7.5037 -8.665722 9.678924 
1 1 1  -13   39    4 o   49.420   2.6045   24.877   1.8027   23.783   3.8523   25.839   3.3884   48.332   3.9852   50.508   3.3543 -2.176296 5.208992 
1 1 1  -13   39    5 o   11.799   3.9120  -3.1717   1.6527  -3.2133   3.3147  -3.1304   3.2963   11.792   5.5310   11.807   5.5340 -0.1500702E-01 7.824077 
1 1 1  -13   39    6 o   48.241   2.1078   23.390   2.0337   23.390   2.0337  ?   ?    48.241   2.1078  ?   ?       ?      ? 
1 1 1  -13   39    7 o   26.303   3.9417   7.0441   2.0736   7.0441   2.0736  ?   ?    26.303   3.9417  ?   ?       ?      ? 
1 1 1  -13   39    8 o   56.995   2.3419   32.701   2.6696   32.701   2.6696  ?   ?    56.995   2.3419  ?   ?       ?      ? 
1 1 1  -13   39    9 o   33.155   2.7750   11.102   1.8401   11.102   1.8401  ?   ?    33.155   2.7750  ?   ?       ?      ? 
1 1 1  -13   39   10 o   53.675   2.1548   28.994   2.3132   28.994   2.3132  ?   ?    53.675   2.1548  ?   ?       ?      ? 
1 1 1  -13   39   11 o   30.620   3.6770   9.5570   2.2518   9.5570   2.2518  ?   ?    30.620   3.6770  ?   ?       ?      ? 
1 1 1  -13   39   12 o   46.321   2.7423   21.698   2.5405   21.698   2.5405  ?   ?    46.321   2.7423  ?   ?       ?      ? 
1 1 1  -13   39   13 o   10.962   4.7008  -0.0031   1.8463  -0.0031   1.8463  ?   ?    10.962   4.7008  ?   ?       ?      ? 
1 1 1  -13   39   14 o   46.952   2.4209   22.275   2.2733   22.275   2.2733  ?   ?    46.952   2.4209  ?   ?       ?      ? 
1 1 1  -13   39   15 o   27.670   4.0856   7.9012   2.2610   7.9012   2.2610  ?   ?    27.670   4.0856  ?   ?       ?      ? 
1 1 1  -13   39   16 f   14.799   4.9049   2.2241   1.6927   2.2241   1.6927  ?   ?    14.799   4.9049  ?   ?       ?      ? 
1 1 1  -13   39   17 o   35.384   2.6914   12.730   1.9046   12.730   1.9046  ?   ?    35.384   2.6914  ?   ?       ?      ? 
1 1 1  -13   39   18 f   18.243   3.0875   3.8228   0.7902   1.6159   2.2548   5.0135   1.2165   14.308   5.5324   22.177   2.7427 -7.868841 6.174919 
1 1 1  -13   39   19 o   14.631   3.8857   1.8910   1.0856   2.0029   2.3009   1.7910   2.0552   15.008   5.6455   14.255   5.3407 0.7536364 7.771441 
1 1 1  -13   39   20 o   33.248   1.9849   11.378   0.8532   11.600   1.3855   11.022   2.2211   33.850   2.0465   32.647   3.4017 1.203209 3.969818 
1 1 1  -13   39   21 o   17.829   3.6348   3.2376   0.8642   2.3071   1.2933   5.1118   2.6051   14.582   4.2036   21.076   5.9311 -6.493472 7.269679 
1 1 1  -13   39   22 o   16.641   3.6554   2.7310   0.7509   2.3654   1.0107   3.7878   2.9215   14.789   3.4726   18.493   6.4335 -3.704276 7.310898 
1 1 1  -13   39   23 o   11.365   3.5992  -0.3894   1.0592  -0.9462   1.6558   0.5990   2.9399   8.9286   4.0872   13.802   5.9255 -4.873231 7.198433 
1 1 1  -13   39   24 o   12.667   3.7651  -0.0220   1.0176  -1.6773   1.5084   3.4099   3.1273   7.6379   3.6320   17.697   6.5965 -10.05900 7.530284 
1 1 1  -13   39   25 o   18.639   3.9324   3.7597   0.9233   3.3116   1.2749   4.9367   3.3485   17.310   3.7866   19.969   6.8933 -2.658556 7.864884 
1 1 1  -13   39   26 o   20.846   3.4872   5.0700   0.9604   5.5480   1.4991   4.2179   2.6726   22.962   3.2644   18.730   6.1633 4.232347 6.974394 
1 1 1  -13   39   27 o   13.980   4.0202   1.1879   1.0993  -0.3011   1.6374   4.2301   3.3454   9.5127   4.2375   18.447   6.8333 -8.933964 8.040491 
1 1 1  -13   39   28 o   14.926   4.0877   2.2115   1.0319   1.8094   1.4592   3.1826   3.5236   12.968   4.5434   16.884   6.7966 -3.916098 8.175312 
1 1 1  -13   39   29 o   16.085   4.1820   2.9375   1.0666   2.4515   1.5145   4.0950   3.6065   14.467   4.6338   17.704   6.9631 -3.236736 8.363989 
1 1 1  -13   39   30 o   28.845   4.5313   11.236   1.2955   11.422   1.7111   10.657   5.3330   32.976   2.5945   24.714   8.6832 8.261753 9.062529 
1 1 1  -13   39   31 o   19.320   4.7593   4.4586   1.1649   3.0874   1.5176   8.9887   5.0135   16.003   4.5344   22.638   8.3692 -6.634365 9.518680 
1 1 1  -13   40    1 o   16.058   4.6567   0.8963   1.7355  -0.5990   3.5021   2.3654   3.4406   14.390   6.3230   17.725   6.8380 -3.335282 9.313408 
1 1 1  -13   40    2 o   47.991   2.6525   23.520   1.7614   24.244   3.1826   22.622   3.9444   48.923   3.2527   47.060   4.1909 1.862862 5.305007 
1 1 1  -13   40    3 o   46.050   2.9193   21.632   1.8980   19.774   3.6772   23.614   3.9229   43.997   4.1789   48.103   4.0776 -4.106773 5.838700 
1 1 1  -13   40    4 o   50.949   2.6797   26.090   1.9045   30.318   4.3592   22.810   3.3823   54.516   3.9981   47.381   3.5692 7.134758 5.359453 
1 1 1  -13   40    5 o   25.287   3.6871   6.5065   1.8647   6.5065   1.8647  ?   ?    25.287   3.6871  ?   ?       ?      ? 
1 1 1  -13   40    6 o   37.374   2.5357   14.088   1.8954   14.088   1.8954  ?   ?    37.374   2.5357  ?   ?       ?      ? 
1 1 1  -13   40    7 o   18.363   5.0996   3.6004   1.9384   3.6004   1.9384  ?   ?    18.363   5.0996  ?   ?       ?      ? 
1 1 1  -13   40    8 o   41.872   2.7622   17.722   2.3132   17.722   2.3132  ?   ?    41.872   2.7622  ?   ?       ?      ? 
1 1 1  -13   40    9 o   63.827   2.2236   41.033   2.8385   41.033   2.8385  ?   ?    63.827   2.2236  ?   ?       ?      ? 
1 1 1  -13   40   10 f   16.370   4.5674   2.8477   1.5514   2.8477   1.5514  ?   ?    16.370   4.5674  ?   ?       ?      ? 
1 1 1  -13   40   11 o   46.179   2.3084   21.510   2.1320   21.510   2.1320  ?   ?    46.179   2.3084  ?   ?       ?      ? 
1 1 1  -13   40   12 o   37.590   2.7868   14.325   2.0951   14.325   2.0951  ?   ?    37.590   2.7868  ?   ?       ?      ? 
1 1 1  -13   40   13 o   11.495   4.4973   0.8786   1.4991   0.8786   1.4991  ?   ?    11.495   4.4973  ?   ?       ?      ? 
1 1 1  -13   40   14 o   39.056   2.5052   15.449   1.9569   15.449   1.9569  ?   ?    39.056   2.5052  ?   ?       ?      ? 
1 1 1  -13   40   15 o   15.343   4.9021   2.4607   1.6957   2.4607   1.6957  ?   ?    15.343   4.9021  ?   ?       ?      ? 
1 1 1  -13   40   16 o   40.679   3.2246   16.961   2.6235   16.961   2.6235  ?   ?    40.679   3.2246  ?   ?       ?      ? 
1 1 1  -13   40   17 o   35.245   3.4995   12.835   2.4668   12.835   2.4668  ?   ?    35.245   3.4995  ?   ?       ?      ? 
1 1 1  -13   40   18 o   12.563   3.0413   1.3578   0.6235   2.6880   1.6865   0.5775   0.9892   15.791   4.8635   9.3343   3.6529 6.456900 6.082564 
1 1 1  -13   40   19 o   23.872   2.6333   5.7153   0.8295   8.9057   2.1320   3.6833   1.3578   29.261   3.6430   18.483   3.8034 10.77776 5.266592 
1 1 1  -13   40   20 o   30.135   2.2935   8.8754   0.7591   8.1162   1.0598   10.792   2.6757   28.326   1.8708   31.943   4.1883 -3.616320 4.587099 
1 1 1  -13   40   21 f   22.905   3.1183   5.6095   0.8150   5.4405   1.1919   5.9750   2.5774   23.053   2.5852   22.758   5.6756 0.2953186 6.236607 
1 1 1  -13   40   22 o   42.542   2.1691   19.307   1.0914   20.490   1.6712   17.080   3.1457   44.960   1.8585   40.125   3.9199 4.834450 4.338166 
1 1 1  -13   40   23 o   17.345   3.5459   2.4790   0.8416   0.4516   1.1796   7.5264   2.9368   9.5255   3.8952   25.164   5.9263 -15.63900 7.091831 
1 1 1  -13   40   24 o   27.275   3.2070   7.8252   0.9633   7.0564   1.3763   9.6184   3.2102   26.131   2.6334   28.419   5.8484 -2.287649 6.413926 
1 1 1  -13   40   25 o   18.561   3.8722   3.9860   1.1796   5.3422   1.7664   1.2595   3.5512   21.917   4.1797   15.205   6.5197 6.712283 7.744479 
1 1 1  -13   40   26 o   21.998   4.0423   5.1135   1.2185   2.0183   1.8217   11.366   3.6803   13.864   5.0543   30.133   6.3099 -16.26866 8.084613 
1 1 1  -13   40   27 o   12.899   3.9778   0.8766   0.9968   0.4332   1.3455   2.1443   3.8461   9.8156   4.1014   15.982   6.8168 -6.166611 7.955502 
1 1 1  -13   40   28 o   14.916   4.3025   2.0227   1.0469   0.9953   1.4039   5.0350   4.1165   10.953   4.3328   18.878   7.4346 -7.925072 8.605027 
1 1 1  -13   40   29 o   17.888   3.8212   3.8813   0.9699   4.0427   1.3732   3.4929   3.3024   18.922   3.7622   16.855   6.6523 2.067270 7.642406 
1 1 1  -13   40   30 o   11.223   3.7316  -0.0747   0.9446  -0.3932   1.2349   0.9615   4.0182   7.9995   3.6168   14.447   6.5283 -6.447327 7.463268 
1 1 1  -13   40   31 o   16.466   4.0358   3.3731   1.2115   4.1656   1.7541   1.6036   3.9168   18.331   4.7478   14.601   6.5276 3.729386 8.071632 
1 1 1  -13   41    1 o   39.006   3.8574   16.356   2.0026   20.251   3.9137   12.276   4.1011   44.391   4.4083   33.621   6.3312 10.76997 7.714747 
1 1 1  -13   41    2 o   46.224   2.7180   22.097   1.7426   25.894   3.3853   18.069   3.5912   50.483   3.3529   41.965   4.2788 8.518864 5.436018 
1 1 1  -13   41    3 o   31.297   4.6329   10.811   2.0227   14.067   3.9567   7.4066   4.1380   36.751   5.3831   25.842   7.5417 10.90890 9.265837 
1 1 1  -13   41    4 o   18.889   4.8867   1.9087   2.0184   6.0058   3.7079  -2.9860   4.4298   23.482   7.2072   14.296   6.6012 9.185928 9.773396 
1 1 1  -13   41    5 o   28.980   3.2808   8.5309   1.9016   8.5309   1.9016  ?   ?    28.980   3.2808  ?   ?       ?      ? 
1 1 1  -13   41    6 o   7.7565   3.5341  -0.7619   1.2165  -0.7619   1.2165  ?   ?    7.7565   3.5341  ?   ?       ?      ? 
1 1 1  -13   41    7 o   23.689   4.6125   5.9750   2.1074   5.9750   2.1074  ?   ?    23.689   4.6125  ?   ?       ?      ? 
1 1 1  -13   41    8 o   12.237   5.0753   0.5038   2.0367   0.5038   2.0367  ?   ?    12.237   5.0753  ?   ?       ?      ? 
1 1 1  -13   41    9 o   18.602   5.4239   3.7171   2.1412   3.7171   2.1412  ?   ?    18.602   5.4239  ?   ?       ?      ? 
1 1 1  -13   41   10 o   46.198   2.6798   21.621   2.4760   21.621   2.4760  ?   ?    46.198   2.6798  ?   ?       ?      ? 
1 1 1  -13   41   11 o   19.023   4.2573   3.8830   1.5790   3.8830   1.5790  ?   ?    19.023   4.2573  ?   ?       ?      ? 
1 1 1  -13   41   12 o   14.673   4.8915   2.1688   1.6835   2.1688   1.6835  ?   ?    14.673   4.8915  ?   ?       ?      ? 
1 1 1  -13   41   13 o   46.801   2.8553   22.300   2.6726   22.300   2.6726  ?   ?    46.801   2.8553  ?   ?       ?      ? 
1 1 1  -13   41   14 o   41.449   2.8757   17.513   2.3839   17.513   2.3839  ?   ?    41.449   2.8757  ?   ?       ?      ? 
1 1 1  -13   41   15 o   7.5271   3.6790  -3.3270   1.8401  -3.3270   1.8401  ?   ?    7.5271   3.6790  ?   ?       ?      ? 
1 1 1  -13   41   16 o   41.834   3.3045   18.036   2.7648   18.036   2.7648  ?   ?    41.834   3.3045  ?   ?       ?      ? 
1 1 1  -13   41   17 f   25.544   4.0288   6.8291   2.0582   6.8291   2.0582  ?   ?    25.544   4.0288  ?   ?       ?      ? 
1 1 1  -13   41   18 o   10.810   4.7620  -0.2888   1.9968  -0.2888   1.9968  ?   ?    10.810   4.7620  ?   ?       ?      ? 
1 1 1  -13   41   19 o   9.3615   2.9514  -0.4620   0.6966   0.6267   1.9784  -1.0537   1.0752   12.015   4.9939   6.7078   3.1470 5.307542 5.902754 
1 1 1  -13   41   20 o   25.509   3.5618   7.3041   1.2361   7.0871   2.5928   7.5018   2.3624   24.970   5.3466   26.047   4.7074 -1.076481 7.123616 
1 1 1  -13   41   21 o   26.622   2.7916   7.6722   0.8481   7.7967   1.2810   7.4281   2.5098   27.625   2.3186   25.619   5.0789 2.006046 5.583127 
1 1 1  -13   41   22 o   14.678   3.8625   1.9005   0.9401   0.9984   1.3947   3.7663   2.8846   11.229   4.3491   18.127   6.3844 -6.898022 7.724992 
1 1 1  -13   41   23 o   36.186   2.8299   14.659   1.1068   15.658   1.6189   12.500   3.4990   39.169   2.0666   33.203   5.2690 5.965645 5.659834 
1 1 1  -13   41   24 o   24.272   3.5554   6.3959   1.0513   5.6064   1.5759   7.9780   3.1580   23.034   3.4208   25.510   6.2340 -2.476196 7.110874 
1 1 1  -13   41   25 o   27.420   3.4688   8.4632   1.0229   8.1899   1.4623   9.0993   3.4038   28.081   2.6036   26.758   6.4306 1.323748 6.937700 
1 1 1  -13   41   26 o   13.437   3.8230   1.4195   0.9899   1.7756   1.3763   0.5069   3.5267   12.833   4.4204   14.042   6.2386 -1.209442 7.645925 
1 1 1  -13   41   27 o   13.202   3.9597   1.2577   1.0771   0.7004   1.5698   2.4760   3.4314   10.745   4.4561   15.658   6.5466 -4.912314 7.919326 
1 1 1  -13   41   28 o   12.670   3.8911   0.4941   1.1909   1.4193   1.6497  -1.9077   4.2824   12.249   4.7329   13.090   6.1776 -0.8413725 7.782221 
1 1 1  -13   41   29 o   14.780   4.1536   2.3432   1.2093   2.3777   1.8063   2.2733   3.6587   14.227   5.0480   15.334   6.5976 -1.106093 8.307266 
1 1 1  -13   41   30 o   30.409   3.9494   12.293   1.3162   13.544   1.9692   9.7720   3.9690   35.664   2.7607   25.155   7.4006 10.50976 7.898786 
1 1 1  -13   42    1 o   26.174   4.9668   7.2625   1.9262   3.8062   3.3208   12.036   4.5865   19.559   6.8539   32.789   7.1903 -13.22989 9.933581 
1 1 1  -13   42    2 o   62.494   2.9262   40.044   2.5758   34.840   4.8968   45.819   5.4344   58.192   4.2074   66.795   4.0679 -8.603378 5.852395 
1 1 1  -13   42    3 o   13.561   4.1852  -0.3550   1.5083   0.4332   3.2717  -1.0291   2.7986   14.860   6.3111   12.261   5.4986 2.599332 8.370420 
1 1 1  -13   42    4 o   35.269   3.4284   12.552   1.5927   11.207   2.5467   14.798   4.2516   33.068   3.8507   37.470   5.6734 -4.402435 6.856734 
1 1 1  -13   42    5 o   6.6507   3.2202  -2.1627   1.3271  -2.1627   1.3271  ?   ?    6.6507   3.2202  ?   ?       ?      ? 
1 1 1  -13   42    6 o   21.137   4.1146   4.7462   1.6773   4.7462   1.6773  ?   ?    21.137   4.1146  ?   ?       ?      ? 
1 1 1  -13   42    7 o   12.767   4.8807   1.2319   1.7418   1.2319   1.7418  ?   ?    12.767   4.8807  ?   ?       ?      ? 
1 1 1  -13   42    8 o   16.298   5.6153   2.6296   2.2211   2.6296   2.2211  ?   ?    16.298   5.6153  ?   ?       ?      ? 
1 1 1  -13   42    9 o   72.589   2.6006   53.394   3.7755   53.394   3.7755  ?   ?    72.589   2.6006  ?   ?       ?      ? 
1 1 1  -13   42   10 o   76.792   2.4223   59.698   3.7202   59.698   3.7202  ?   ?    76.792   2.4223  ?   ?       ?      ? 
1 1 1  -13   42   11 o   33.969   3.2783   11.818   2.2272   11.818   2.2272  ?   ?    33.969   3.2783  ?   ?       ?      ? 
1 1 1  -13   42   12 o   35.971   3.2410   13.259   2.3316   13.259   2.3316  ?   ?    35.971   3.2410  ?   ?       ?      ? 
1 1 1  -13   42   13 o   17.382   5.6842   3.2225   2.2733   3.2225   2.2733  ?   ?    17.382   5.6842  ?   ?       ?      ? 
1 1 1  -13   42   14 o   12.537   5.0737   0.9001   1.9784   0.9001   1.9784  ?   ?    12.537   5.0737  ?   ?       ?      ? 
1 1 1  -13   42   15 o   29.268   3.5896   8.8781   2.1012   8.8781   2.1012  ?   ?    29.268   3.5896  ?   ?       ?      ? 
1 1 1  -13   42   16 o   21.195   4.0733   4.8507   1.6650   4.8507   1.6650  ?   ?    21.195   4.0733  ?   ?       ?      ? 
1 1 1  -13   42   17 f   15.504   5.8812   2.1842   2.5129   2.1842   2.5129  ?   ?    15.504   5.8812  ?   ?       ?      ? 
1 1 1  -13   42   18 o   21.362   4.6384   5.0627   1.9261   5.0627   1.9261  ?   ?    21.362   4.6384  ?   ?       ?      ? 
1 1 1  -13   42   19 o   27.671   2.4027   7.8369   0.6546   8.3005   2.5160   7.6739   0.8847   27.772   4.5297   27.570   1.6045 0.2017555 4.805464 
1 1 1  -13   42   20 o   10.187   2.9353   0.0387   0.7490  -1.4592   1.5421   1.4531   1.4561   7.9770   3.7477   12.397   4.5188 -4.419840 5.870654 
1 1 1  -13   42   21 o   13.194   3.6467   0.8110   1.0904  -1.2042   2.0675   3.0597   2.3071   9.8122   4.5228   16.575   5.7219 -6.762876 7.293484 
1 1 1  -13   42   22 o   32.661   2.2944   10.532   0.9027   9.1361   1.3210   13.544   2.8508   29.876   2.2107   35.447   4.0213 -5.570711 4.588890 
1 1 1  -13   42   23 o   30.136   3.2799   9.8192   1.1468   9.1607   1.7111   11.158   3.4775   29.670   2.8835   30.602   5.8920 -0.9320354 6.559731 
1 1 1  -13   42   24 o   12.713   3.8235   0.8949   1.0232   0.4424   1.5114   1.8432   3.1672   10.305   4.3286   15.122   6.3039 -4.816800 7.646955 
1 1 1  -13   42   25 f   29.915   3.4285   10.980   1.0782   12.288   1.6067   8.3128   3.2778   34.487   2.3293   25.342   6.4493 9.145586 6.857090 
1 1 1  -13   42   26 o   18.525   3.5616   4.2360   0.9607   5.0627   1.3548   2.2211   3.3024   21.769   3.1117   15.281   6.4076 6.487960 7.123152 
1 1 1  -13   42   27 o   13.855   4.1015   1.5666   1.1207   1.3148   1.5821   2.1780   3.8431   11.950   4.6313   15.759   6.7706 -3.808175 8.203049 
1 1 1  -13   42   28 f   16.987   3.8623   3.2923   1.2626   5.0534   1.8094  -0.7741   4.1779   20.589   4.5173   13.385   6.2661 7.203330 7.724691 
1 1 1  -13   42   29 o   15.913   4.1350   3.0786   1.1914   3.3485   1.7725   2.5252   3.6342   16.387   4.9738   15.440   6.6071 0.9471607 8.269958 
1 1 1  -13   43    1 o   27.116   5.1875   8.1161   2.1139   4.4882   3.7939   12.681   4.7739   20.849   7.3240   33.384   7.3486 -12.53410 10.37507 
1 1 1  -13   43    2 o   49.750   3.1953   26.328   2.1633   32.013   4.1195   20.042   4.5558   55.857   3.6876   43.643   5.2193 12.21387 6.390580 
1 1 1  -13   43    3 o   24.256   4.9510   6.2003   1.9315   2.4668   3.5021   10.792   4.3069   17.664   6.8813   30.847   7.1203 -13.18324 9.902047 
1 1 1  -13   43    4 o   25.400   3.3078   6.5894   1.6804   6.5894   1.6804  ?   ?    25.400   3.3078  ?   ?       ?      ? 
1 1 1  -13   43    5 o   26.914   3.1274   7.3851   1.6835   7.3851   1.6835  ?   ?    26.914   3.1274  ?   ?       ?      ? 
1 1 1  -13   43    6 o   13.812   5.0978   1.6589   1.8586   1.6589   1.8586  ?   ?    13.812   5.0978  ?   ?       ?      ? 
1 1 1  -13   43    7 o   31.628   3.6957   10.297   2.3378   10.297   2.3378  ?   ?    31.628   3.6957  ?   ?       ?      ? 
1 1 1  -13   43    8 o   23.954   3.7576   5.9197   1.8002   5.9197   1.8002  ?   ?    23.954   3.7576  ?   ?       ?      ? 
1 1 1  -13   43    9 o   23.604   4.3746   5.9812   1.9876   5.9812   1.9876  ?   ?    23.604   4.3746  ?   ?       ?      ? 
1 1 1  -13   43   10 o   21.640   4.8297   5.1210   2.0367   5.1210   2.0367  ?   ?    21.640   4.8297  ?   ?       ?      ? 
1 1 1  -13   43   11 o   21.584   5.3962   5.1947   2.3255   5.1947   2.3255  ?   ?    21.584   5.3962  ?   ?       ?      ? 
1 1 1  -13   43   12 o   44.078   2.8470   19.867   2.5098   19.867   2.5098  ?   ?    44.078   2.8470  ?   ?       ?      ? 
1 1 1  -13   43   13 o   30.771   3.2147   9.7444   1.9784   9.7444   1.9784  ?   ?    30.771   3.2147  ?   ?       ?      ? 
1 1 1  -13   43   14 o   34.597   3.2720   12.346   2.2641   12.346   2.2641  ?   ?    34.597   3.2720  ?   ?       ?      ? 
1 1 1  -13   43   15 o   12.967   5.4770   0.5591   2.4422   0.5591   2.4422  ?   ?    12.967   5.4770  ?   ?       ?      ? 
1 1 1  -13   43   16 o   17.329   5.6957   3.2993   2.2825   3.2993   2.2825  ?   ?    17.329   5.6957  ?   ?       ?      ? 
1 1 1  -13   43   17 o   23.140   4.6242   5.9228   2.0644   5.9228   2.0644  ?   ?    23.140   4.6242  ?   ?       ?      ? 
1 1 1  -13   43   18 o   15.540   5.7985   2.3685   2.4177   2.3685   2.4177  ?   ?    15.540   5.7985  ?   ?       ?      ? 
1 1 1  -13   43   19 o   12.181   4.9393   0.9492   1.8801   0.9492   1.8801  ?   ?    12.181   4.9393  ?   ?       ?      ? 
1 1 1  -13   43   20 o   13.818   3.5276   1.8480   0.8043   1.7879   2.4730   1.8770   1.1919   14.485   5.7440   13.151   4.0964 1.333732 7.055108 
1 1 1  -13   43   21 o   21.449   3.4419   5.2197   1.0154   6.6324   2.2702   4.0765   1.8371   24.090   4.8822   18.808   4.8528 5.282095 6.883765 
1 1 1  -13   43   22 o   17.864   3.4885   3.6817   0.8726   3.9537   1.3394   3.1734   2.5037   18.995   3.6560   16.733   5.9424 2.262030 6.977008 
1 1 1  -13   43   23 o   26.651   3.3174   8.1729   0.9348   8.3343   1.3425   7.8029   3.0781   28.417   2.3621   24.886   6.2001 3.531118 6.634836 
1 1 1  -13   43   24 o   19.627   3.2173   4.9840   0.8589   6.4788   1.2380   1.5974   2.8047   24.988   2.4772   14.266   5.9387 10.72269 6.434606 
1 1 1  -13   43   25 o   15.735   3.4470   2.5979   1.0267   4.2885   1.4930  -1.1244   3.2870   19.378   3.9888   12.092   5.6228 7.285980 6.893939 
1 1 1  -13   43   26 o   13.266   4.1305   0.7770   1.2076  -0.2120   1.7388   3.0259   3.9537   9.8085   4.3680   16.724   7.0117 -6.915353 8.260972 
1 1 1  -13   43   27 o   13.198   3.8987   1.4399   1.0024   1.4223   1.3763   1.4868   3.6895   11.778   4.3789   14.617   6.4518 -2.839123 7.797466 
1 1 1  -13   43   28 o   12.865   3.8655   1.0497   1.0985   1.6589   1.4991  -0.6205   4.1103   12.412   4.5790   13.317   6.2290 -0.9044514 7.730945 
1 1 1  -13   44    1 o   34.651   4.1760   13.395   1.8956   11.354   4.3377   14.979   3.3669   31.441   7.0700   37.860   4.4465 -6.418976 8.352042 
1 1 1  -13   44    2 o   17.819   5.0810   1.6613   2.0955   4.0305   3.8738  -1.1305   4.5650   20.067   7.3650   15.571   7.0015 4.495857 10.16191 
1 1 1  -13   44    3 o   24.406   5.5254   6.7307   2.2093   9.1146   4.6172   4.5435   4.2363   27.768   7.9226   21.044   7.7040 6.723616 11.05073 
1 1 1  -13   44    4 o   17.469   5.0897   3.3116   1.8862   3.3116   1.8862  ?   ?    17.469   5.0897  ?   ?       ?      ? 
1 1 1  -13   44    5 o   16.221   4.8054   2.8262   1.6681   2.8262   1.6681  ?   ?    16.221   4.8054  ?   ?       ?      ? 
1 1 1  -13   44    6 o   19.356   5.4710   4.1349   2.2118   4.1349   2.2118  ?   ?    19.356   5.4710  ?   ?       ?      ? 
1 1 1  -13   44    7 o   25.941   4.8922   7.3206   2.4453   7.3206   2.4453  ?   ?    25.941   4.8922  ?   ?       ?      ? 
1 1 1  -13   44    8 o   41.863   3.1591   17.980   2.6450   17.980   2.6450  ?   ?    41.863   3.1591  ?   ?       ?      ? 
1 1 1  -13   44    9 o   45.103   3.0412   20.859   2.7433   20.859   2.7433  ?   ?    45.103   3.0412  ?   ?       ?      ? 
1 1 1  -13   44   10 o   35.728   3.4479   13.191   2.4637   13.191   2.4637  ?   ?    35.728   3.4479  ?   ?       ?      ? 
1 1 1  -13   44   11 o   20.814   5.2217   4.8384   2.1719   4.8384   2.1719  ?   ?    20.814   5.2217  ?   ?       ?      ? 
1 1 1  -13   44   12 o   14.798   4.9756   2.2641   1.7418   2.2641   1.7418  ?   ?    14.798   4.9756  ?   ?       ?      ? 
1 1 1  -13   44   13 o   10.872   4.6363   0.1874   1.7787   0.1874   1.7787  ?   ?    10.872   4.6363  ?   ?       ?      ? 
1 1 1  -13   44   14 o   12.797   5.3623   0.6605   2.3101   0.6605   2.3101  ?   ?    12.797   5.3623  ?   ?       ?      ? 
1 1 1  -13   44   15 o   35.078   3.5906   12.856   2.5190   12.856   2.5190  ?   ?    35.078   3.5906  ?   ?       ?      ? 
1 1 1  -13   44   16 o   22.622   4.2108   5.5972   1.8340   5.5972   1.8340  ?   ?    22.622   4.2108  ?   ?       ?      ? 
1 1 1  -13   44   17 o   24.660   5.4048   7.0072   2.5928   7.0072   2.5928  ?   ?    24.660   5.4048  ?   ?       ?      ? 
1 1 1  -13   44   18 o   43.206   3.2777   19.538   2.8324   19.538   2.8324  ?   ?    43.206   3.2777  ?   ?       ?      ? 
1 1 1  -13   44   19 o   17.179   6.2208   3.3055   2.7556   3.3055   2.7556  ?   ?    17.179   6.2208  ?   ?       ?      ? 
1 1 1  -13   44   20 o   15.637   5.3273   2.7126   1.9968   2.7126   1.9968  ?   ?    15.637   5.3273  ?   ?       ?      ? 
1 1 1  -13   44   21 o   11.292   3.4696  -0.0439   0.9228   1.8893   2.6173  -1.0967   1.4254   14.675   5.8783   7.9097   3.6875 6.765474 6.939195 
1 1 1  -13   44   22 o   12.531   3.5586   1.2128   0.9173   1.4285   1.4377   0.8325   2.5344   12.106   4.4806   12.955   5.5298 -0.8489609 7.117206 
1 1 1  -13   44   23 o   22.200   3.6755   5.9797   0.9480   6.2699   1.3332   5.2654   3.2809   24.486   2.7225   19.915   6.8284 4.570801 7.351099 
1 1 1  -13   44   24 o   12.937   3.9495   0.8141   1.2042  -0.2458   1.9108   2.6204   3.2563   10.165   4.5514   15.710   6.4559 -5.545233 7.898964 
1 1 1  -13   44   25 o   18.108   4.0629   3.9265   1.0436   3.6465   1.4991   4.5681   3.4345   17.707   4.2754   18.509   6.9102 -0.8020172 8.125862 
1 1 1  -13   44   26 o   11.917   3.5924   0.6455   0.9628   1.3517   1.3117  -1.3025   3.6188   11.530   4.2773   12.305   5.7730 -0.7751150 7.184868 
1 1 1  -13   44   27 o   18.768   4.0571   4.4671   1.0677   4.2301   1.5360   5.0074   3.5021   18.987   4.1587   18.550   6.9674 0.4379082 8.114170 
1 1 1  -13   45    1 o   31.884   5.0575   11.865   2.2153   11.274   4.1472   12.543   4.7555   31.203   6.8328   32.565   7.4583 -1.361595 10.11498 
1 1 1  -13   45    2 o   25.025   4.7345   7.3845   1.7505   8.9334   2.9307   5.0872   4.3469   28.446   5.3479   21.605   7.8142 6.841028 9.468984 
1 1 1  -13   45    3 o   16.793   5.0381   1.1888   2.0801   1.2349   4.0366   1.1397   4.2916   16.656   7.0388   16.929   7.2100 -0.2725258 10.07614 
1 1 1  -13   45    4 o   26.210   3.5630   7.1086   1.8678   7.1086   1.8678  ?   ?    26.210   3.5630  ?   ?       ?      ? 
1 1 1  -13   45    5 o   17.637   4.7335   3.4191   1.7050   3.4191   1.7050  ?   ?    17.637   4.7335  ?   ?       ?      ? 
1 1 1  -13   45    6 o   26.561   4.1984   7.4035   2.2303   7.4035   2.2303  ?   ?    26.561   4.1984  ?   ?       ?      ? 
1 1 1  -13   45    7 o   42.950   2.8074   18.856   2.4115   18.856   2.4115  ?   ?    42.950   2.8074  ?   ?       ?      ? 
1 1 1  -13   45    8 o   14.354   5.4801   1.7326   2.1934   1.7326   2.1934  ?   ?    14.354   5.4801  ?   ?       ?      ? 
1 1 1  -13   45    9 o   12.820   5.1531   1.0291   2.0214   1.0291   2.0214  ?   ?    12.820   5.1531  ?   ?       ?      ? 
1 1 1  -13   45   10 o   34.809   3.0712   12.466   2.1381   12.466   2.1381  ?   ?    34.809   3.0712  ?   ?       ?      ? 
1 1 1  -13   45   11 o   49.278   2.2879   24.690   2.2548   24.690   2.2548  ?   ?    49.278   2.2879  ?   ?       ?      ? 
1 1 1  -13   45   12 o   28.390   3.4735   8.3835   1.9722   8.3835   1.9722  ?   ?    28.390   3.4735  ?   ?       ?      ? 
1 1 1  -13   45   13 o   36.243   3.6871   13.756   2.6726   13.756   2.6726  ?   ?    36.243   3.6871  ?   ?       ?      ? 
1 1 1  -13   45   14 o   66.498   2.4877   45.226   3.3085   45.226   3.3085  ?   ?    66.498   2.4877  ?   ?       ?      ? 
1 1 1  -13   45   15 f   27.003   4.1013   7.7783   2.2149   7.7783   2.2149  ?   ?    27.003   4.1013  ?   ?       ?      ? 
1 1 1  -13   45   16 o   13.970   5.6828   1.3793   2.4975   1.3793   2.4975  ?   ?    13.970   5.6828  ?   ?       ?      ? 
1 1 1  -13   45   17 o   21.034   5.5125   5.2070   2.3470   5.2070   2.3470  ?   ?    21.034   5.5125  ?   ?       ?      ? 
1 1 1  -13   45   18 o   7.7535   3.6661  -1.5636   1.5176  -1.5636   1.5176  ?   ?    7.7535   3.6661  ?   ?       ?      ? 
1 1 1  -13   45   19 o   12.477   5.2141   0.8110   2.1750   0.8110   2.1750  ?   ?    12.477   5.2141  ?   ?       ?      ? 
1 1 1  -13   45   20 o   23.094   6.0476   6.6109   2.8262   6.6109   2.8262  ?   ?    23.094   6.0476  ?   ?       ?      ? 
1 1 1  -13   45   21 o   14.586   5.2201   2.3409   1.9354   2.3409   1.9354  ?   ?    14.586   5.2201  ?   ?       ?      ? 
1 1 1  -13   45   22 o   9.7552   3.2285  -2.1403   1.1417  -4.1042   2.1658   0.0492   2.4146   7.7878   3.8402   11.723   5.1909 -3.934827 6.456942 
1 1 1  -13   45   23 o   15.381   4.1187   2.1119   1.3985   4.9459   2.8047  -0.7066   2.7894   19.227   6.3138   11.535   5.2905 7.692231 8.237311 
1 1 1  -13   45   24 o   13.538   3.6444   1.7007   0.8903   2.0890   1.2380   0.7066   3.1703   13.528   4.1671   13.549   5.9803 -0.2103043E-01 7.288900 
1 1 1  -13   45   25 o   18.248   3.9588   3.8969   0.9648   2.8078   1.4008   6.3068   3.0996   15.369   4.3571   21.127   6.6110 -5.757952 7.917698 
1 1 1  -13   45   26 o   14.006   3.8990   1.7623   1.1622   2.6849   1.6804  -0.3072   3.7693   14.869   4.8870   13.143   6.0766 1.726495 7.797937 
1 1 1  -13   46    1 o   37.465   4.7067   15.975   2.4202   15.821   4.5312   16.153   5.1947   37.871   5.9824   37.058   7.2680 0.8125877 9.413412 
1 1 1  -13   46    2 o   41.487   3.7731   18.242   2.0620   16.813   3.3331   20.561   5.4067   40.016   4.1648   42.959   6.2929 -2.942989 7.546283 
1 1 1  -13   46    3 o   10.418   4.7444  -1.1059   2.1873  -1.1059   2.1873  ?   ?    10.418   4.7444  ?   ?       ?      ? 
1 1 1  -13   46    4 o   18.113   5.8641   3.6004   2.4207   3.6004   2.4207  ?   ?    18.113   5.8641  ?   ?       ?      ? 
1 1 1  -13   46    5 o   9.8401   4.4878  -1.0691   1.9722  -1.0691   1.9722  ?   ?    9.8401   4.4878  ?   ?       ?      ? 
1 1 1  -13   46    6 o   32.702   3.8468   11.176   2.5160   11.176   2.5160  ?   ?    32.702   3.8468  ?   ?       ?      ? 
1 1 1  -13   46    7 o   29.967   4.1159   9.4556   2.4668   9.4556   2.4668  ?   ?    29.967   4.1159  ?   ?       ?      ? 
1 1 1  -13   46    8 o   35.054   3.9348   12.899   2.7587   12.899   2.7587  ?   ?    35.054   3.9348  ?   ?       ?      ? 
1 1 1  -13   46    9 o   12.198   5.2490   0.2058   2.3163   0.2058   2.3163  ?   ?    12.198   5.2490  ?   ?       ?      ? 
1 1 1  -13   46   10 o   6.3599   3.0892  -2.0490   1.2411  -2.0490   1.2411  ?   ?    6.3599   3.0892  ?   ?       ?      ? 
1 1 1  -13   46   11 o   18.928   4.3905   3.9629   1.6312   3.9629   1.6312  ?   ?    18.928   4.3905  ?   ?       ?      ? 
1 1 1  -13   46   12 o   18.068   5.8614   3.6956   2.4177   3.6956   2.4177  ?   ?    18.068   5.8614  ?   ?       ?      ? 
1 1 1  -13   46   13 o   42.782   3.2851   19.089   2.8109   19.089   2.8109  ?   ?    42.782   3.2851  ?   ?       ?      ? 
1 1 1  -13   46   14 o   36.596   3.2612   13.996   2.3869   13.996   2.3869  ?   ?    36.596   3.2612  ?   ?       ?      ? 
1 1 1  -13   46   15 f   13.155   5.0915   1.4868   1.9108   1.4868   1.9108  ?   ?    13.155   5.0915  ?   ?       ?      ? 
1 1 1  -13   46   16 f   15.258   5.8808   2.2641   2.5436   2.2641   2.5436  ?   ?    15.258   5.8808  ?   ?       ?      ? 
1 1 1  -13   46   17 o   17.883   5.6240   3.7509   2.2395   3.7509   2.2395  ?   ?    17.883   5.6240  ?   ?       ?      ? 
1 1 1  -13   46   18 o   37.527   3.6019   15.001   2.7034   15.001   2.7034  ?   ?    37.527   3.6019  ?   ?       ?      ? 
1 1 1  -13   46   19 o   12.604   5.1430   1.1459   2.0521   1.1459   2.0521  ?   ?    12.604   5.1430  ?   ?       ?      ? 
1 1 1  -13   46   20 o   10.431   4.7535  -0.7557   2.2026  -0.7557   2.2026  ?   ?    10.431   4.7535  ?   ?       ?      ? 
1 1 1  -13   46   21 o   7.7478   3.8259  -4.1687   2.1688  -4.1687   2.1688  ?   ?    7.7478   3.8259  ?   ?       ?      ? 
1 1 1  -13   46   22 f   14.426   5.5260   2.2794   2.2364   2.2794   2.2364  ?   ?    14.426   5.5260  ?   ?       ?      ? 
1 1 1  -13   46   23 o   19.369   4.0461   4.8291   1.2401   5.9259   2.2487   3.4806   2.7648   22.000   5.1887   16.737   6.2096 5.262911 8.092137 
1 1 1  -13   46   24 o   13.757   5.9198   1.4100   2.9460   1.4100   2.9460  ?   ?    13.757   5.9198  ?   ?       ?      ? 
1 1 1  -13   46   25 o   10.169   4.6645  -0.6758   2.1688  -0.6758   2.1688  ?   ?    10.169   4.6645  ?   ?       ?      ? 
1 1 1  -13   47    1 o   16.798   5.0727   1.0031   2.1886   2.6573   4.0458  -0.9462   4.7677   17.966   7.2619   15.631   7.0847 2.335431 10.14532 
1 1 1  -13   47    2 o   12.758   4.0194  -0.5671   1.4749   0.0276   2.9000  -1.1827   3.0013   13.249   5.7880   12.266   5.5787 0.9822493 8.038861 
1 1 1  -13   47    3 o   25.867   4.6527   7.3421   2.3194   7.3421   2.3194  ?   ?    25.867   4.6527  ?   ?       ?      ? 
1 1 1  -13   47    4 o   7.5923   3.7376  -3.7908   1.9692  -3.7908   1.9692  ?   ?    7.5923   3.7376  ?   ?       ?      ? 
1 1 1  -13   47    5 o   14.248   5.5869   1.6189   2.3163   1.6189   2.3163  ?   ?    14.248   5.5869  ?   ?       ?      ? 
1 1 1  -13   47    6 o   35.140   3.6673   12.915   2.5774   12.915   2.5774  ?   ?    35.140   3.6673  ?   ?       ?      ? 
1 1 1  -13   47    7 o   34.399   3.4561   12.325   2.3777   12.325   2.3777  ?   ?    34.399   3.4561  ?   ?       ?      ? 
1 1 1  -13   47    8 o   9.6341   4.4461  -1.2995   2.0060  -1.2995   2.0060  ?   ?    9.6341   4.4461  ?   ?       ?      ? 
1 1 1  -13   47    9 o   31.522   3.4353   10.371   2.1658   10.371   2.1658  ?   ?    31.522   3.4353  ?   ?       ?      ? 
1 1 1  -13   47   10 o   24.276   4.6454   6.5495   2.1750   6.5495   2.1750  ?   ?    24.276   4.6454  ?   ?       ?      ? 
1 1 1  -13   47   11 o   22.110   4.8626   5.5327   2.0920   5.5327   2.0920  ?   ?    22.110   4.8626  ?   ?       ?      ? 
1 1 1  -13   47   12 o   21.303   5.6158   5.3330   2.4269   5.3330   2.4269  ?   ?    21.303   5.6158  ?   ?       ?      ? 
1 1 1  -13   47   13 o   48.300   3.1833   24.379   3.0751   24.379   3.0751  ?   ?    48.300   3.1833  ?   ?       ?      ? 
1 1 1  -13   47   14 o   15.149   5.1819   2.5160   1.8893   2.5160   1.8893  ?   ?    15.149   5.1819  ?   ?       ?      ? 
1 1 1  -13   47   15 o   14.323   5.7018   1.7418   2.4453   1.7418   2.4453  ?   ?    14.323   5.7018  ?   ?       ?      ? 
1 1 1  -13   47   16 o   12.066   4.9391   0.9093   1.8985   0.9093   1.8985  ?   ?    12.066   4.9391  ?   ?       ?      ? 
1 1 1  -13   47   17 o   21.635   5.6633   5.6893   2.4791   5.6893   2.4791  ?   ?    21.635   5.6633  ?   ?       ?      ? 
1 1 1  -13   47   18 o   35.076   2.7938   12.869   1.9599   12.869   1.9599  ?   ?    35.076   2.7938  ?   ?       ?      ? 
1 1 1  -13   47   19 o   20.699   5.9189   5.4036   2.5743   5.4036   2.5743  ?   ?    20.699   5.9189  ?   ?       ?      ? 
1 1 1  -13   47   20 o   13.500   5.0646   1.9200   1.8493   1.9200   1.8493  ?   ?    13.500   5.0646  ?   ?       ?      ? 
1 1 1  -13   47   21 o   11.674   4.8341   0.9185   1.8432   0.9185   1.8432  ?   ?    11.674   4.8341  ?   ?       ?      ? 
1 1 1  -13   47   22 f   13.986   5.9821   1.4561   2.9768   1.4561   2.9768  ?   ?    13.986   5.9821  ?   ?       ?      ? 
1 1 1  -13   47   23 o   18.571   6.8387   4.9060   3.3423   4.9060   3.3423  ?   ?    18.571   6.8387  ?   ?       ?      ? 
1 1 1  -13   47   24 o   18.556   5.4384   4.4575   2.1473   4.4575   2.1473  ?   ?    18.556   5.4384  ?   ?       ?      ? 
1 1 1  -13   48    1 o   21.741   5.6580   5.5891   2.2702   4.9643   4.1810   6.3314   4.9674   20.759   7.6483   22.723   8.3400 -1.963173 11.31599 
1 1 1  -13   48    2 o   28.605   7.8780   10.414   4.6479   10.414   4.6479  ?   ?    28.605   7.8780  ?   ?       ?      ? 
1 1 1  -13   48    3 o   19.122   5.9024   4.2117   2.4822   4.2117   2.4822  ?   ?    19.122   5.9024  ?   ?       ?      ? 
1 1 1  -13   48    4 o   14.599   5.3854   2.0582   2.0736   2.0582   2.0736  ?   ?    14.599   5.3854  ?   ?       ?      ? 
1 1 1  -13   48    5 o   17.308   5.4976   3.3700   2.1350   3.3700   2.1350  ?   ?    17.308   5.4976  ?   ?       ?      ? 
1 1 1  -13   48    6 o   31.526   3.8198   10.503   2.4084   10.503   2.4084  ?   ?    31.526   3.8198  ?   ?       ?      ? 
1 1 1  -13   48    7 o   16.836   5.8463   3.1089   2.4115   3.1089   2.4115  ?   ?    16.836   5.8463  ?   ?       ?      ? 
1 1 1  -13   48    8 o   9.6224   4.5002  -1.6497   2.1443  -1.6497   2.1443  ?   ?    9.6224   4.5002  ?   ?       ?      ? 
1 1 1  -13   48    9 o   19.082   5.0485   4.1810   1.9569   4.1810   1.9569  ?   ?    19.082   5.0485  ?   ?       ?      ? 
1 1 1  -13   48   10 o   40.307   2.8428   16.822   2.2917   16.822   2.2917  ?   ?    40.307   2.8428  ?   ?       ?      ? 
1 1 1  -13   48   11 o   31.993   4.3497   11.124   2.7832   11.124   2.7832  ?   ?    31.993   4.3497  ?   ?       ?      ? 
1 1 1  -13   48   12 o   20.424   6.2392   5.1087   2.7832   5.1087   2.7832  ?   ?    20.424   6.2392  ?   ?       ?      ? 
1 1 1  -13   48   13 o   13.498   5.0746   1.7326   1.8586   1.7326   1.8586  ?   ?    13.498   5.0746  ?   ?       ?      ? 
1 1 1  -13   48   14 o   33.127   3.7001   11.701   2.4515   11.701   2.4515  ?   ?    33.127   3.7001  ?   ?       ?      ? 
1 1 1  -13   48   15 f   6.8305   3.4053  -4.5189   1.8801  -4.5189   1.8801  ?   ?    6.8305   3.4053  ?   ?       ?      ? 
1 1 1  -13   48   16 o   16.973   5.5126   3.4406   2.1381   3.4406   2.1381  ?   ?    16.973   5.5126  ?   ?       ?      ? 
1 1 1  -13   48   17 o   12.714   5.5727   0.4116   2.7064   0.4116   2.7064  ?   ?    12.714   5.5727  ?   ?       ?      ? 
1 1 1  -13   48   18 o   16.647   6.1040   3.3300   2.6604   3.3300   2.6604  ?   ?    16.647   6.1040  ?   ?       ?      ? 
1 1 1  -13   48   19 o   24.738   5.1441   7.4434   2.4607   7.4434   2.4607  ?   ?    24.738   5.1441  ?   ?       ?      ? 
1 1 1  -13   48   20 o   13.669   5.6044   1.6067   2.4484   1.6067   2.4484  ?   ?    13.669   5.6044  ?   ?       ?      ? 
1 1 1  -13   48   21 o   16.550   5.7656   3.4867   2.3470   3.4867   2.3470  ?   ?    16.550   5.7656  ?   ?       ?      ? 
1 1 1  -13   48   22 o   13.727   5.6029   1.8278   2.4361   1.8278   2.4361  ?   ?    13.727   5.6029  ?   ?       ?      ? 
1 1 1  -13   48   23 o   19.421   6.7130   5.5357   3.1764   5.5357   3.1764  ?   ?    19.421   6.7130  ?   ?       ?      ? 
1 1 1  -13   49    1 o   12.824   4.3301  -3.8834   2.1684  -2.8201   3.7693  -5.3238   5.1057   12.370   5.8255   13.278   6.4080 -0.9075871 8.660204 
1 1 1  -13   49    2 o   22.615   4.0745   5.6095   1.7756   5.6095   1.7756  ?   ?    22.615   4.0745  ?   ?       ?      ? 
1 1 1  -13   49    3 o   21.663   4.1617   5.1732   1.7388   5.1732   1.7388  ?   ?    21.663   4.1617  ?   ?       ?      ? 
1 1 1  -13   49    4 o   13.617   5.1856   1.6804   1.9599   1.6804   1.9599  ?   ?    13.617   5.1856  ?   ?       ?      ? 
1 1 1  -13   49    5 o   17.106   5.7567   3.3116   2.3316   3.3116   2.3316  ?   ?    17.106   5.7567  ?   ?       ?      ? 
1 1 1  -13   49    6 o   10.141   4.5459  -0.5130   1.9108  -0.5130   1.9108  ?   ?    10.141   4.5459  ?   ?       ?      ? 
1 1 1  -13   49    7 o   19.814   5.6177   4.6356   2.3286   4.6356   2.3286  ?   ?    19.814   5.6177  ?   ?       ?      ? 
1 1 1  -13   49    8 o   11.995   5.1920   0.2673   2.2917   0.2673   2.2917  ?   ?    11.995   5.1920  ?   ?       ?      ? 
1 1 1  -13   49    9 o   19.584   4.4253   4.3346   1.6927   4.3346   1.6927  ?   ?    19.584   4.4253  ?   ?       ?      ? 
1 1 1  -13   49   10 o   7.4335   3.5040  -1.3732   1.3701  -1.3732   1.3701  ?   ?    7.4335   3.5040  ?   ?       ?      ? 
1 1 1  -13   49   11 o   18.741   6.3276   4.1933   2.8170   4.1933   2.8170  ?   ?    18.741   6.3276  ?   ?       ?      ? 
1 1 1  -13   49   12 o   23.430   5.4423   6.4911   2.5037   6.4911   2.5037  ?   ?    23.430   5.4423  ?   ?       ?      ? 
1 1 1  -13   49   13 o   13.310   4.9480   1.7603   1.7572   1.7603   1.7572  ?   ?    13.310   4.9480  ?   ?       ?      ? 
1 1 1  -13   49   14 o   33.387   4.0808   12.223   2.7249   12.223   2.7249  ?   ?    33.387   4.0808  ?   ?       ?      ? 
1 1 1  -13   49   15 o   23.738   4.6633   6.5157   2.1350   6.5157   2.1350  ?   ?    23.738   4.6633  ?   ?       ?      ? 
1 1 1  -13   49   16 o   15.105   6.0077   2.3132   2.7126   2.3132   2.7126  ?   ?    15.105   6.0077  ?   ?       ?      ? 
1 1 1  -13   49   17 o   16.090   5.1218   3.1365   1.8524   3.1365   1.8524  ?   ?    16.090   5.1218  ?   ?       ?      ? 
1 1 1  -13   49   18 o   16.842   5.6957   3.5328   2.2825   3.5328   2.2825  ?   ?    16.842   5.6957  ?   ?       ?      ? 
1 1 1  -13   49   19 o   18.101   4.5294   3.8861   1.6374   3.8861   1.6374  ?   ?    18.101   4.5294  ?   ?       ?      ? 
1 1 1  -13   49   20 o   15.530   5.1311   2.9645   1.8524   2.9645   1.8524  ?   ?    15.530   5.1311  ?   ?       ?      ? 
1 1 1  -13   49   21 o   10.370   5.0141  -3.1826   3.1764  -3.1826   3.1764  ?   ?    10.370   5.0141  ?   ?       ?      ? 
1 1 1  -13   49   22 f   15.411   6.2422   2.9245   2.9983   2.9245   2.9983  ?   ?    15.411   6.2422  ?   ?       ?      ? 
1 1 1  -13   50    1 o   15.773   5.0484  -0.5160   2.4244  -3.2410   4.4667   2.7187   5.3023   13.180   6.2591   18.365   7.9227 -5.185114 10.09681 
1 1 1  -13   50    2 o   11.822   4.9562   0.6482   1.9753   0.6482   1.9753  ?   ?    11.822   4.9562  ?   ?       ?      ? 
1 1 1  -13   50    3 o   18.142   5.9138   3.8922   2.4607   3.8922   2.4607  ?   ?    18.142   5.9138  ?   ?       ?      ? 
1 1 1  -13   50    4 o   21.604   4.0528   5.1640   1.6865   5.1640   1.6865  ?   ?    21.604   4.0528  ?   ?       ?      ? 
1 1 1  -13   50    5 o   22.713   4.3149   5.7600   1.8893   5.7600   1.8893  ?   ?    22.713   4.3149  ?   ?       ?      ? 
1 1 1  -13   50    6 o   27.269   3.7739   7.9411   2.0582   7.9411   2.0582  ?   ?    27.269   3.7739  ?   ?       ?      ? 
1 1 1  -13   50    7 o   17.677   6.0693   3.6280   2.5928   3.6280   2.5928  ?   ?    17.677   6.0693  ?   ?       ?      ? 
1 1 1  -13   50    8 o   17.348   6.2951   3.3976   2.8232   3.3976   2.8232  ?   ?    17.348   6.2951  ?   ?       ?      ? 
1 1 1  -13   50    9 o   36.394   4.0010   14.306   2.9123   14.306   2.9123  ?   ?    36.394   4.0010  ?   ?       ?      ? 
1 1 1  -13   50   10 o   29.016   3.8008   9.0685   2.2057   9.0685   2.2057  ?   ?    29.016   3.8008  ?   ?       ?      ? 
1 1 1  -13   50   11 o   10.898   4.8226  -0.1198   2.0797  -0.1198   2.0797  ?   ?    10.898   4.8226  ?   ?       ?      ? 
1 1 1  -13   50   12 o   38.148   3.6882   15.719   2.8140   15.719   2.8140  ?   ?    38.148   3.6882  ?   ?       ?      ? 
1 1 1  -13   50   13 f   13.127   5.1280   1.5913   1.9476   1.5913   1.9476  ?   ?    13.127   5.1280  ?   ?       ?      ? 
1 1 1  -13   50   14 f   17.244   6.4021   3.6280   2.9399   3.6280   2.9399  ?   ?    17.244   6.4021  ?   ?       ?      ? 
1 1 1  -13   50   15 o   41.669   2.8936   18.374   2.4115   18.374   2.4115  ?   ?    41.669   2.8936  ?   ?       ?      ? 
1 1 1  -13   50   16 o   9.4565   4.4550  -1.6865   2.2088  -1.6865   2.2088  ?   ?    9.4565   4.4550  ?   ?       ?      ? 
1 1 1  -13   50   17 o   17.132   5.8020   3.6772   2.3685   3.6772   2.3685  ?   ?    17.132   5.8020  ?   ?       ?      ? 
1 1 1  -13   50   18 o   14.477   5.2939   2.4422   1.9999   2.4422   1.9999  ?   ?    14.477   5.2939  ?   ?       ?      ? 
1 1 1  -13   50   19 o   20.187   6.4253   5.6771   2.9153   5.6771   2.9153  ?   ?    20.187   6.4253  ?   ?       ?      ? 
1 1 1  -13   50   20 o   10.584   5.0678  -2.3654   3.0413  -2.3654   3.0413  ?   ?    10.584   5.0678  ?   ?       ?      ? 
1 1 1  -13   51    1 o   27.153   5.1918   8.5402   2.7187   8.5402   2.7187  ?   ?    27.153   5.1918  ?   ?       ?      ? 
1 1 1  -13   51    2 o   15.127   5.8393   2.2395   2.5098   2.2395   2.5098  ?   ?    15.127   5.8393  ?   ?       ?      ? 
1 1 1  -13   51    3 o   15.701   5.7050   2.6726   2.3194   2.6726   2.3194  ?   ?    15.701   5.7050  ?   ?       ?      ? 
1 1 1  -13   51    4 o   23.343   5.3100   6.4205   2.4238   6.4205   2.4238  ?   ?    23.343   5.3100  ?   ?       ?      ? 
1 1 1  -13   51    5 o   36.337   3.7706   14.190   2.7402   14.190   2.7402  ?   ?    36.337   3.7706  ?   ?       ?      ? 
1 1 1  -13   51    6 o   13.024   5.0254   1.5483   1.8586   1.5483   1.8586  ?   ?    13.024   5.0254  ?   ?       ?      ? 
1 1 1  -13   51    7 o   22.485   5.7711   6.2024   2.6081   6.2024   2.6081  ?   ?    22.485   5.7711  ?   ?       ?      ? 
1 1 1  -13   51    8 o   20.755   5.8999   5.3637   2.5651   5.3637   2.5651  ?   ?    20.755   5.8999  ?   ?       ?      ? 
1 1 1  -13   51    9 o   16.239   6.1224   2.9768   2.7095   2.9768   2.7095  ?   ?    16.239   6.1224  ?   ?       ?      ? 
1 1 1  -13   51   10 o   37.107   3.3653   14.709   2.4975   14.709   2.4975  ?   ?    37.107   3.3653  ?   ?       ?      ? 
1 1 1  -13   51   11 o   21.113   5.8999   5.6187   2.5866   5.6187   2.5866  ?   ?    21.113   5.8999  ?   ?       ?      ? 
1 1 1  -13   51   12 o   19.106   5.3671   4.4943   2.1350   4.4943   2.1350  ?   ?    19.106   5.3671  ?   ?       ?      ? 
1 1 1  -13   51   13 f   6.6006   3.3369  -6.5341   2.1412  -6.5341   2.1412  ?   ?    6.6006   3.3369  ?   ?       ?      ? 
1 1 1  -13   51   14 o   18.833   6.5329   4.7647   3.0106   4.7647   3.0106  ?   ?    18.833   6.5329  ?   ?       ?      ? 
1 1 1  -13   51   15 o   13.226   5.8428   0.5745   3.0351   0.5745   3.0351  ?   ?    13.226   5.8428  ?   ?       ?      ? 
1 1 1  -13   51   16 o   16.069   5.4729   3.2133   2.1074   3.2133   2.1074  ?   ?    16.069   5.4729  ?   ?       ?      ? 
1 1 1  -13   51   17 o   17.466   6.0720   4.0520   2.6020   4.0520   2.6020  ?   ?    17.466   6.0720  ?   ?       ?      ? 
1 1 1  -13   51   18 o   7.9223   3.7854  -1.7111   1.6742  -1.7111   1.6742  ?   ?    7.9223   3.7854  ?   ?       ?      ? 
1 1 1  -13   51   19 o   15.859   6.0434   3.2747   2.6634   3.2747   2.6634  ?   ?    15.859   6.0434  ?   ?       ?      ? 
1 1 1  -13   52    1 o   13.727   5.6449   1.4684   2.4914   1.4684   2.4914  ?   ?    13.727   5.6449  ?   ?       ?      ? 
1 1 1  -13   52    2 f   11.210   4.7325   0.5652   1.8217   0.5652   1.8217  ?   ?    11.210   4.7325  ?   ?       ?      ? 
1 1 1  -13   52    3 o   6.8267   3.3625  -3.0812   1.6189  -3.0812   1.6189  ?   ?    6.8267   3.3625  ?   ?       ?      ? 
1 1 1  -13   52    4 o   8.7233   4.1721  -2.2057   2.0459  -2.2057   2.0459  ?   ?    8.7233   4.1721  ?   ?       ?      ? 
1 1 1  -13   52    5 o   12.183   5.3627   0.2181   2.5283   0.2181   2.5283  ?   ?    12.183   5.3627  ?   ?       ?      ? 
1 1 1  -13   52    6 o   24.926   5.4730   7.5295   2.6542   7.5295   2.6542  ?   ?    24.926   5.4730  ?   ?       ?      ? 
1 1 1  -13   52    7 o   13.818   5.3781   1.8586   2.1381   1.8586   2.1381  ?   ?    13.818   5.3781  ?   ?       ?      ? 
1 1 1  -13   52    8 o   14.382   5.8073   1.9139   2.5835   1.9139   2.5835  ?   ?    14.382   5.8073  ?   ?       ?      ? 
1 1 1  -13   52    9 o   26.523   5.3185   8.5125   2.7218   8.5125   2.7218  ?   ?    26.523   5.3185  ?   ?       ?      ? 
1 1 1  -13   52   10 o   28.687   3.6249   8.9917   2.0797   8.9917   2.0797  ?   ?    28.687   3.6249  ?   ?       ?      ? 
1 1 1  -13   52   11 o   11.360   4.8462   0.6083   1.9446   0.6083   1.9446  ?   ?    11.360   4.8462  ?   ?       ?      ? 
1 1 1  -13   52   12 o   12.639   5.1555   1.2841   2.0613   1.2841   2.0613  ?   ?    12.639   5.1555  ?   ?       ?      ? 
1 1 1  -13   52   13 o   22.380   5.9643   6.4850   2.7187   6.4850   2.7187  ?   ?    22.380   5.9643  ?   ?       ?      ? 
1 1 1  -13   52   14 o   29.227   4.4882   9.8673   2.6235   9.8673   2.6235  ?   ?    29.227   4.4882  ?   ?       ?      ? 
1 1 1  -13   52   15 o   17.738   6.8824   4.3561   3.4959   4.3561   3.4959  ?   ?    17.738   6.8824  ?   ?       ?      ? 
1 1 1  -13   52   16 o   16.969   5.2857   3.6495   1.9845   3.6495   1.9845  ?   ?    16.969   5.2857  ?   ?       ?      ? 
1 1 1  -13   52   17 o   12.231   5.2666   0.9185   2.3347   0.9185   2.3347  ?   ?    12.231   5.2666  ?   ?       ?      ? 
1 1 1  -13   53    1 o   22.496   5.3377   6.1993   2.3685   6.1993   2.3685  ?   ?    22.496   5.3377  ?   ?       ?      ? 
1 1 1  -13   53    2 o   10.270   4.6755  -0.6451   2.1197  -0.6451   2.1197  ?   ?    10.270   4.6755  ?   ?       ?      ? 
1 1 1  -13   53    3 o   19.858   4.8343   4.7124   1.9046   4.7124   1.9046  ?   ?    19.858   4.8343  ?   ?       ?      ? 
1 1 1  -13   53    4 o   11.335   4.9023   0.4178   2.0398   0.4178   2.0398  ?   ?    11.335   4.9023  ?   ?       ?      ? 
1 1 1  -13   53    5 o   8.8305   4.1572  -1.5483   1.9169  -1.5483   1.9169  ?   ?    8.8305   4.1572  ?   ?       ?      ? 
1 1 1  -13   53    6 o   9.6046   4.3956  -0.7434   1.9139  -0.7434   1.9139  ?   ?    9.6046   4.3956  ?   ?       ?      ? 
1 1 1  -13   53    7 o   9.7007   4.1027   0.3779   1.3732   0.3779   1.3732  ?   ?    9.7007   4.1027  ?   ?       ?      ? 
1 1 1  -13   53    8 o   23.943   5.3683   7.0656   2.5068   7.0656   2.5068  ?   ?    23.943   5.3683  ?   ?       ?      ? 
1 1 1  -13   53    9 o   14.410   5.5703   2.1995   2.2856   2.1995   2.2856  ?   ?    14.410   5.5703  ?   ?       ?      ? 
1 1 1  -13   53   10 o   14.365   4.3578   2.3962   1.3609   2.3962   1.3609  ?   ?    14.365   4.3578  ?   ?       ?      ? 
1 1 1  -13   53   11 o   32.209   4.3302   11.839   2.7894   11.839   2.7894  ?   ?    32.209   4.3302  ?   ?       ?      ? 
1 1 1  -13   53   12 o   8.5812   3.8918  -0.4485   1.4408  -0.4485   1.4408  ?   ?    8.5812   3.8918  ?   ?       ?      ? 
1 1 1  -13   53   13 o   7.9508   3.8919  -3.2410   2.0797  -3.2410   2.0797  ?   ?    7.9508   3.8919  ?   ?       ?      ? 
1 1 1  -13   53   14 o   8.4138   4.0648  -2.4699   2.0705  -2.4699   2.0705  ?   ?    8.4138   4.0648  ?   ?       ?      ? 
1 1 1  -13   53   15 o   11.584   5.3513  -0.6175   2.9153  -0.6175   2.9153  ?   ?    11.584   5.3513  ?   ?       ?      ? 
1 1 1  -13   54    1 o   9.4498   4.1321   0.0246   1.4807   0.0246   1.4807  ?   ?    9.4498   4.1321  ?   ?       ?      ? 
1 1 1  -13   54    2 o   14.467   5.7467   2.1197   2.4791   2.1197   2.4791  ?   ?    14.467   5.7467  ?   ?       ?      ? 
1 1 1  -13   54    3 o   17.105   5.6957   3.6434   2.2825   3.6434   2.2825  ?   ?    17.105   5.6957  ?   ?       ?      ? 
1 1 1  -13   54    4 o   13.585   5.5670   1.5852   2.4146   1.5852   2.4146  ?   ?    13.585   5.5670  ?   ?       ?      ? 
1 1 1  -13   54    5 o   18.323   5.4946   4.2086   2.1719   4.2086   2.1719  ?   ?    18.323   5.4946  ?   ?       ?      ? 
1 1 1  -13   54    6 f   17.522   6.2205   3.9813   2.7433   3.9813   2.7433  ?   ?    17.522   6.2205  ?   ?       ?      ? 
1 1 1  -13   54    7 o   14.591   5.9865   2.1258   2.7955   2.1258   2.7955  ?   ?    14.591   5.9865  ?   ?       ?      ? 
1 1 1  -13   54    8 o   13.914   4.9707   2.2303   1.7541   2.2303   1.7541  ?   ?    13.914   4.9707  ?   ?       ?      ? 
1 1 1  -13   54    9 o   22.938   6.0761   7.0318   2.8324   7.0318   2.8324  ?   ?    22.938   6.0761  ?   ?       ?      ? 
1 1 1  -13   54   10 o   30.422   3.4484   10.128   2.0982   10.128   2.0982  ?   ?    30.422   3.4484  ?   ?       ?      ? 
1 1 1  -13   54   11 o   16.100   5.9653   3.2932   2.5498   3.2932   2.5498  ?   ?    16.100   5.9653  ?   ?       ?      ? 
1 1 1  -13   54   12 o   13.341   5.1676   1.9169   1.9692   1.9169   1.9692  ?   ?    13.341   5.1676  ?   ?       ?      ? 
1 1 1  -13   54   13 o   16.751   5.7449   3.7448   2.3224   3.7448   2.3224  ?   ?    16.751   5.7449  ?   ?       ?      ? 
1 1 1  -13   55    1 o   17.995   5.8144   4.2547   2.3808   4.2547   2.3808  ?   ?    17.995   5.8144  ?   ?       ?      ? 
1 1 1  -13   55    2 o   12.382   5.4182   0.6666   2.5498   0.6666   2.5498  ?   ?    12.382   5.4182  ?   ?       ?      ? 
1 1 1  -13   55    3 o   6.6307   3.2240  -2.0490   1.3578  -2.0490   1.3578  ?   ?    6.6307   3.2240  ?   ?       ?      ? 
1 1 1  -13   55    4 o   23.316   5.7740   7.0779   2.6819   7.0779   2.6819  ?   ?    23.316   5.7740  ?   ?       ?      ? 
1 1 1  -13   55    5 o   17.013   6.5613   3.8400   3.1672   3.8400   3.1672  ?   ?    17.013   6.5613  ?   ?       ?      ? 
1 1 1  -13   55    6 o   14.074   5.4261   2.2026   2.1658   2.2026   2.1658  ?   ?    14.074   5.4261  ?   ?       ?      ? 
1 1 1  -13   55    7 o   16.978   6.3205   3.8277   2.8692   3.8277   2.8692  ?   ?    16.978   6.3205  ?   ?       ?      ? 
1 1 1  -13   55    8 f   13.410   4.7276   2.0736   1.5821   2.0736   1.5821  ?   ?    13.410   4.7276  ?   ?       ?      ? 
1 1 1  -13   55    9 o   16.944   6.0859   3.8615   2.6327   3.8615   2.6327  ?   ?    16.944   6.0859  ?   ?       ?      ? 
1 1 1  -13   55   10 o   12.246   5.1111   1.2227   2.0859   1.2227   2.0859  ?   ?    12.246   5.1111  ?   ?       ?      ? 
1 1 1  -13   56    1 o   9.0166   4.2557  -1.5299   2.0337  -1.5299   2.0337  ?   ?    9.0166   4.2557  ?   ?       ?      ? 
1 1 1  -13   56    2 o   12.185   5.5254   0.0922   2.9030   0.0922   2.9030  ?   ?    12.185   5.5254  ?   ?       ?      ? 
1 1 1  -13   56    3 o   10.066   4.6492  -0.7956   2.1995  -0.7956   2.1995  ?   ?    10.066   4.6492  ?   ?       ?      ? 
1 1 1  -13   56    4 o   6.6818   3.2792  -2.5467   1.4961  -2.5467   1.4961  ?   ?    6.6818   3.2792  ?   ?       ?      ? 
1 1 1  -13   56    5 o   16.050   5.9327   3.4068   2.5190   3.4068   2.5190  ?   ?    16.050   5.9327  ?   ?       ?      ? 
1 1 1  -13   56    6 o   17.020   5.3925   3.8123   2.0552   3.8123   2.0552  ?   ?    17.020   5.3925  ?   ?       ?      ? 
1 1 1  -12    0    1 o   92.348   1.7995   85.383   3.3208   85.383   3.3208   85.383   3.3208   92.348   1.7995   92.348   1.7995 0.000000 0.000000 
1 1 1  -12    0    2 o  198.914   2.8376  395.953   11.283  395.953   11.283  395.953   11.283  198.914   2.8376  198.914   2.8376 0.000000 0.000000 
1 1 1  -12    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    0    8 o  459.010   8.0394  2110.77   73.753  2110.77   73.753  2110.77   73.753  459.010   8.0394  459.010   8.0394 0.000000 0.000000 
1 1 1  -12    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    0   10 f  178.977   2.7322  320.591   9.7751  320.591   9.7751  320.591   9.7751  178.977   2.7322  178.977   2.7322 0.000000 0.000000 
1 1 1  -12    0   11 o  545.580   6.3959  2980.06   69.768  2980.06   69.768  2980.06   69.768  545.580   6.3959  545.580   6.3959 0.000000 0.000000 
1 1 1  -12    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    0   13 o  414.680   5.2290  1721.70   43.352  1721.70   43.352  1721.70   43.352  414.680   5.2290  414.680   5.2290 0.000000 0.000000 
1 1 1  -12    0   14 o  128.939   2.1886  166.422   5.6402  166.422   5.6402  166.422   5.6402  128.939   2.1886  128.939   2.1886 0.000000 0.000000 
1 1 1  -12    0   15 o  174.288   2.3893  304.002   8.3251  304.002   8.3251  304.002   8.3251  174.288   2.3893  174.288   2.3893 0.000000 0.000000 
1 1 1  -12    0   16 o   19.594   3.3910   4.1318   1.2196   4.1318   1.2196   4.1318   1.2196   19.594   3.3910   19.594   3.3910 0.000000 0.000000 
1 1 1  -12    0   17 o   21.607   2.2921   4.8261   0.9708   4.8261   0.9708   4.8261   0.9708   21.607   2.2921   21.607   2.2921 0.000000 0.000000 
1 1 1  -12    0   18 o  186.685   2.8104  348.924   10.488  348.924   10.488  348.924   10.488  186.685   2.8104  186.685   2.8104 0.000000 0.000000 
1 1 1  -12    0   19 o  230.700   3.4919  533.047   16.103  533.047   16.103  533.047   16.103  230.700   3.4919  230.700   3.4919 0.000000 0.000000 
1 1 1  -12    0   20 o  254.402   3.5378  648.192   17.993  648.192   17.993  648.192   17.993  254.402   3.5378  254.402   3.5378 0.000000 0.000000 
1 1 1  -12    0   21 o   66.901   2.9000   45.035   3.8646   45.035   3.8646   45.035   3.8646   66.901   2.9000   66.901   2.9000 0.000000 0.000000 
1 1 1  -12    0   22 o   43.785   1.8772   19.283   1.6374   19.283   1.6374   19.283   1.6374   43.785   1.8772   43.785   1.8772 0.000000 0.000000 
1 1 1  -12    0   23 o  153.250   2.4680  235.177   7.5602  235.177   7.5602  235.177   7.5602  153.250   2.4680  153.250   2.4680 0.000000 0.000000 
1 1 1  -12    0   24 o   40.895   1.7535   16.822   1.4285   16.822   1.4285   16.822   1.4285   40.895   1.7535   40.895   1.7535 0.000000 0.000000 
1 1 1  -12    0   25 o  119.603   2.1051  143.272   5.0319  143.272   5.0319  143.272   5.0319  119.603   2.1051  119.603   2.1051 0.000000 0.000000 
1 1 1  -12    0   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    0   27 o  167.120   2.7323  280.046   9.1269  280.046   9.1269  280.046   9.1269  167.120   2.7323  167.120   2.7323 0.000000 0.000000 
1 1 1  -12    0   28 o  134.794   2.2097  182.136   5.9535  182.136   5.9535  182.136   5.9535  134.794   2.2097  134.794   2.2097 0.000000 0.000000 
1 1 1  -12    0   29 o  157.810   2.7144  249.978   8.5617  249.978   8.5617  249.978   8.5617  157.810   2.7144  157.810   2.7144 0.000000 0.000000 
1 1 1  -12    0   30 o  154.620   2.6302  240.058   8.1285  240.058   8.1285  240.058   8.1285  154.620   2.6302  154.620   2.6302 0.000000 0.000000 
1 1 1  -12    0   31 o   35.682   2.1470   12.902   1.5206   12.902   1.5206   12.902   1.5206   35.682   2.1470   35.682   2.1470 0.000000 0.000000 
1 1 1  -12    0   32 o   44.446   2.1114   19.943   1.8678   19.943   1.8678   19.943   1.8678   44.446   2.1114   44.446   2.1114 0.000000 0.000000 
1 1 1  -12    0   33 o   51.636   1.9905   26.862   2.0490   26.862   2.0490   26.862   2.0490   51.636   1.9905   51.636   1.9905 0.000000 0.000000 
1 1 1  -12    0   34 o   39.442   2.0326   15.741   1.5944   15.741   1.5944   15.741   1.5944   39.442   2.0326   39.442   2.0326 0.000000 0.000000 
1 1 1  -12    0   35 o   8.1769   4.9816   0.7004   1.4991   0.7004   1.4991   0.7004   1.4991   8.1769   4.9816   8.1769   4.9816 0.000000 0.000000 
1 1 1  -12    0   36 o   14.378   5.7854   2.9645   1.6128   2.9645   1.6128   2.9645   1.6128   14.378   5.7854   14.378   5.7854 0.000000 0.000000 
1 1 1  -12    0   37 o   47.767   2.2128   23.144   2.1043   23.144   2.1043   23.144   2.1043   47.767   2.2128   47.767   2.2128 0.000000 0.000000 
1 1 1  -12    0   38 o   80.640   1.9741   65.630   3.1795   65.630   3.1795   65.630   3.1795   80.640   1.9741   80.640   1.9741 0.000000 0.000000 
1 1 1  -12    0   39 o   24.535   4.3781   6.7369   1.9569   6.7369   1.9569   6.7369   1.9569   24.535   4.3781   24.535   4.3781 0.000000 0.000000 
1 1 1  -12    0   40 o   5.8868   3.9205  -0.1782   1.1919  -0.1782   1.1919  -0.1782   1.1919   5.8868   3.9205   5.8868   3.9205 0.000000 0.000000 
1 1 1  -12    0   41 o   53.054   2.0477   28.628   2.1658   28.628   2.1658   28.628   2.1658   53.054   2.0477   53.054   2.0477 0.000000 0.000000 
1 1 1  -12    0   42 o   55.689   2.2894   31.740   2.5405   31.740   2.5405   31.740   2.5405   55.689   2.2894   55.689   2.2894 0.000000 0.000000 
1 1 1  -12    0   43 o   6.4777   4.3709  -0.3594   1.5852  -0.3594   1.5852  -0.3594   1.5852   6.4777   4.3709   6.4777   4.3709 0.000000 0.000000 
1 1 1  -12    1    1 o   71.176   1.1659   47.965   1.1174   33.202   1.8094   71.802   2.9215   57.619   1.5701   84.733   1.7239 -27.11318 2.331797 
1 1 1  -12    1    2 o  259.994   3.5411   0.0000   0.0000  ?   ?   676.196   18.414  ?   ?   259.994   3.5411      ?      ? 
1 1 1  -12    1    3 o  100.629   3.3535   0.0000   0.0000  ?   ?   101.293   6.7492  ?   ?   100.629   3.3535      ?      ? 
1 1 1  -12    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    1    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    1   10 o  274.350   3.8547  753.039   21.151  753.039   21.151  ?   ?   274.350   3.8547  ?   ?       ?      ? 
1 1 1  -12    1   11 o  518.565   4.4508  2682.12   32.461  2876.86   70.367  2515.35   60.260  535.934   6.5649  501.195   6.0117 34.73914 8.901581 
1 1 1  -12    1   12 o  120.942   2.0790   0.0000   0.0000  ?   ?   146.298   5.0289  ?   ?   120.942   2.0790      ?      ? 
1 1 1  -12    1   13 o  217.126   2.3478  476.879   6.6809  495.427   11.062  448.595   16.868  222.544   2.4854  211.708   3.9839 10.83597 4.695577 
1 1 1  -12    1   14 o  170.165   1.7520  288.380   4.1992  260.696   7.8551  320.179   9.0225  161.431   2.4330  178.900   2.5217 -17.46893 3.504005 
1 1 1  -12    1   15 f   83.314   1.1212   69.416   1.3204   69.995   2.6941   68.859   2.5897   83.655   1.6103   82.974   1.5606 0.6815186 2.242387 
1 1 1  -12    1   16 o  130.289   1.4580  169.294   2.6781  182.673   5.7016  157.443   5.0504  135.127   2.1097  125.451   2.0129 9.675819 2.915928 
1 1 1  -12    1   17 o  365.820   3.2432  1329.30   16.634  1523.85   37.033  1170.66   30.198  389.868   4.7494  341.771   4.4178 48.09686 6.486460 
1 1 1  -12    1   18 o  144.858   1.7228  208.232   3.4777  192.817   6.2024  227.908   7.9165  138.815   2.2340  150.901   2.6231 -12.08601 3.445512 
1 1 1  -12    1   19 o   98.885   1.2755   97.747   1.7818   91.048   3.4621  104.850   3.6710   95.397   1.8146  102.373   1.7930 -6.976395 2.550981 
1 1 1  -12    1   20 o  114.879   1.4897  131.388   2.4025  141.794   5.2715  122.674   4.4145  119.033   2.2143  110.725   1.9934 8.308197 2.979424 
1 1 1  -12    1   21 o  284.928   3.3823  794.543   12.632  728.798   20.149  905.013   33.856  269.696   3.7355  300.159   5.6398 -30.46289 6.764700 
1 1 1  -12    1   22 o  214.411   2.2045  459.090   6.6564  487.455   14.279  434.319   12.469  220.582   3.2366  208.240   2.9940 12.34196 4.408989 
1 1 1  -12    1   23 o   89.802   1.2506   79.683   1.5639   91.109   3.6004   70.908   2.7648   95.418   1.8866   84.185   1.6421 11.23351 2.501173 
1 1 1  -12    1   24 o  138.803   1.6217  192.989   3.1799  189.078   6.4850  196.752   6.2392  137.418   2.3596  140.189   2.2253 -2.770752 3.243391 
1 1 1  -12    1   25 o  170.536   1.8102  291.052   4.3613  310.097   9.0225  273.233   8.4418  175.930   2.5642  165.143   2.5559 10.78694 3.620490 
1 1 1  -12    1   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    1   27 o  117.131   1.4043  137.947   2.3048  144.120   4.3469  130.981   4.9060  119.949   1.8120  114.312   2.1459 5.636887 2.808551 
1 1 1  -12    1   28 o   89.009   1.2499   77.518   1.5311   94.467   3.7140   65.630   2.6051   97.075   1.9130   80.942   1.6092 16.13299 2.499799 
1 1 1  -12    1   29 o   10.660   3.0222   0.5602   0.6846   0.4362   1.2411   0.7127   1.5268   9.9543   4.0227   11.366   4.5114 -1.411852 6.044388 
1 1 1  -12    1   30 o   49.244   1.3554   24.498   0.9334   22.035   1.9569   26.745   1.7848   46.846   2.0886   51.643   1.7280 -4.797001 2.710808 
1 1 1  -12    1   31 o   17.952   2.8162   3.5162   0.6962   4.4698   1.1981   2.1934   1.6620   21.045   2.8464   14.858   4.8602 6.187379 5.632347 
1 1 1  -12    1   32 o   31.123   1.7663   9.8250   0.7703   11.240   1.5299   8.3896   1.5514   33.415   2.2892   28.831   2.6904 4.583328 3.532520 
1 1 1  -12    1   33 o   30.918   1.9332   9.8296   0.8052   5.9843   1.5114   14.214   1.7234   24.285   3.1119   37.552   2.2947 -13.26698 3.866436 
1 1 1  -12    1   34 o  127.681   1.6191  164.582   2.9198  166.945   6.0395  162.370   5.6525  128.534   2.3494  126.827   2.2284 1.706985 3.238132 
1 1 1  -12    1   35 o   22.822   2.3205   5.3483   0.7445   5.1917   1.5698   5.4897   1.4162   22.466   3.4937   23.178   3.0550 -0.7117195 4.641023 
1 1 1  -12    1   36 o   68.645   1.3624   47.614   1.3223   47.662   2.6757   47.567   2.6143   68.672   1.9482   68.619   1.9049 0.5269623E-01 2.724730 
1 1 1  -12    1   37 o   26.179   2.4573   7.2309   0.8773   6.2976   1.9599   7.9872   1.5882   24.462   4.0060   27.895   2.8468 -3.432711 4.914533 
1 1 1  -12    1   38 o   13.483   3.0666   1.9354   0.6628   1.9200   1.3302   1.9507   1.3210   13.445   4.3463   13.521   4.3273 -0.7523346E-01 6.133160 
1 1 1  -12    1   39 o   37.704   1.8566   14.604   0.9855   13.532   1.8371   15.845   2.1258   36.257   2.5334   39.151   2.7149 -2.893898 3.713291 
1 1 1  -12    1   40 o   14.882   2.8469   2.0031   0.8304   4.7493   1.5483  -1.1735   1.7910   20.758   3.8734   9.0060   4.1733 11.75190 5.693880 
1 1 1  -12    1   41 o   53.442   1.5643   29.410   1.1819   28.379   2.3501   30.453   2.3777   52.481   2.2390   54.402   2.1853 -1.921532 3.128685 
1 1 1  -12    1   42 o   34.694   1.8462   12.559   0.8997   10.472   1.6835   14.954   1.9323   31.579   2.6654   37.810   2.5553 -6.230558 3.692432 
1 1 1  -12    1   43 o   9.9785   3.0091   0.3688   0.7450   0.0276   1.3916   0.7619   1.6036   9.1197   3.9967   10.837   4.4996 -1.717557 6.018293 
1 1 1  -12    2    1 o  295.418   3.3373  868.268   13.229  899.843   32.901  847.036   22.125  299.854   5.4862  290.983   3.8017 8.870880 6.674665 
1 1 1  -12    2    2 o  257.873   3.0194  668.590   10.850  630.411   23.575  701.147   20.103  251.006   4.6960  264.741   3.7968 -13.73485 6.038864 
1 1 1  -12    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    2    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    2   10 o  580.863   4.9423  3359.93   40.198  3618.72   89.334  3148.21   73.083  601.022   7.4318  560.705   6.5170 40.31708 9.884523 
1 1 1  -12    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    2   12 o  318.513   4.1362  1015.32   26.349  1015.32   26.349  ?   ?   318.513   4.1362  ?   ?       ?      ? 
1 1 1  -12    2   13 o  487.348   5.2263  2384.70   34.688  2397.67   60.024  2366.93   82.179  489.149   6.1355  485.547   8.4625 3.602295 10.45270 
1 1 1  -12    2   14 o  262.350   2.4377  688.709   9.0343  739.328   18.432  640.048   17.719  271.806   3.3906  252.893   3.5033 18.91365 4.875421 
1 1 1  -12    2   15 o  303.546   3.8812  922.475   23.562  922.475   23.562  ?   ?   303.546   3.8812  ?   ?       ?      ? 
1 1 1  -12    2   16 o  172.900   1.7657  292.625   4.1604  341.643   10.307  259.446   6.9765  184.764   2.7891  161.036   2.1661 23.72874 3.531472 
1 1 1  -12    2   17 o  116.483   1.4617  135.777   2.4048  146.092   4.8875  125.786   4.7339  120.840   2.0223  112.126   2.1110 8.714439 2.923366 
1 1 1  -12    2   18 o  117.771   1.5415  138.021   2.5419  148.113   5.6463  129.758   4.6234  121.660   2.3205  113.882   2.0299 7.778587 3.083075 
1 1 1  -12    2   19 o  177.527   2.6865   0.0000   0.0000  ?   ?   315.482   9.5386  ?   ?   177.527   2.6865      ?      ? 
1 1 1  -12    2   20 o  218.744   2.2125  475.010   6.7400  520.857   15.388  439.277   11.993  228.027   3.3741  209.460   2.8629 18.56737 4.424964 
1 1 1  -12    2   21 o  214.400   2.8527  460.305   8.6238  451.227   16.414  470.354   18.171  212.195   3.8676  216.605   4.1945 -4.409988 5.705412 
1 1 1  -12    2   22 o  281.895   2.6953  796.631   10.743  775.041   21.295  818.614   21.682  278.038   3.8295  285.753   3.7939 -7.715668 5.390614 
1 1 1  -12    2   23 o  120.078   1.4472  144.140   2.4548  134.836   4.7493  154.094   5.0811  116.072   2.0459  124.084   2.0474 -8.012497 2.894387 
1 1 1  -12    2   24 o  258.893   2.4042  672.036   8.8017  658.252   17.492  685.995   17.716  256.219   3.4135  261.568   3.3865 -5.349182 4.808381 
1 1 1  -12    2   25 o   33.870   1.5478   11.421   0.7375   10.030   1.3701   13.044   1.5974   31.649   2.1645   36.091   2.2131 -4.441668 3.095653 
1 1 1  -12    2   26 o  249.586   5.1344   0.0000   0.0000  ?   ?   629.495   25.630  ?   ?   249.586   5.1344      ?      ? 
1 1 1  -12    2   27 o  169.304   1.7514  286.987   4.1846  272.274   7.9749  303.231   8.8043  164.760   2.4202  173.849   2.5322 -9.089478 3.502736 
1 1 1  -12    2   28 o  162.410   1.7934  263.026   4.0733  243.622   7.3544  287.115   9.1300  155.791   2.3603  169.029   2.7007 -13.23790 3.586781 
1 1 1  -12    2   29 o  152.458   1.6009  233.300   3.4490  236.608   7.0840  230.160   6.7215  153.499   2.3075  151.417   2.2195 2.082382 3.201723 
1 1 1  -12    2   30 o   79.387   1.2384   63.060   1.3875   58.346   2.6450   68.260   2.9184   76.277   1.7338   82.498   1.7688 -6.221024 2.476832 
1 1 1  -12    2   31 o   78.330   1.2813   61.589   1.4182   58.030   2.7986   65.246   2.8754   76.031   1.8404   80.630   1.7831 -4.598297 2.562527 
1 1 1  -12    2   32 o   9.5779   2.5201   0.2700   0.5452   1.4346   0.9861  -1.1704   1.2196   11.910   3.7292   7.2459   3.3908 4.664017 5.040279 
1 1 1  -12    2   33 o   85.412   1.2973   73.366   1.5632   74.336   3.0198   72.324   3.2410   86.016   1.7553   84.808   1.9108 1.208847 2.594666 
1 1 1  -12    2   34 o   45.725   1.3596   21.029   0.8753   20.582   1.6497   21.535   1.8647   45.224   1.8239   46.226   2.0169 -1.001888 2.719281 
1 1 1  -12    2   35 o   53.017   1.2032   28.309   0.9013   27.878   1.8371   28.723   1.7695   52.612   1.7459   53.422   1.6561 -0.8102493 2.406405 
1 1 1  -12    2   36 o   84.652   1.2890   72.279   1.5398   65.096   2.9829   79.943   3.1826   80.292   1.8575   89.011   1.7878 -8.718224 2.578079 
1 1 1  -12    2   37 o   24.470   2.4622   6.2081   0.8319   6.0826   1.4715   6.3713   1.9139   24.301   3.0277   24.640   3.8836 -0.3393764 4.924376 
1 1 1  -12    2   38 o   71.372   1.2939   51.589   1.3052   54.276   2.6542   48.989   2.5682   73.208   1.8128   69.535   1.8467 3.673347 2.587739 
1 1 1  -12    2   39 o   13.305   3.1706   1.6562   0.7944   0.1321   1.8401   2.8140   1.3978   10.776   4.6583   15.834   4.3023 -5.057624 6.341136 
1 1 1  -12    2   40 o   48.554   1.7231   24.241   1.1634   24.647   2.6112   23.916   2.0982   48.775   2.6768   48.334   2.1705 0.4401703 3.446194 
1 1 1  -12    2   41 o   31.338   2.0773   10.362   0.8976   10.574   1.6067   10.095   2.0337   31.909   2.5176   30.768   3.3049 1.141195 4.154531 
1 1 1  -12    2   42 o   17.586   3.3037   3.7820   0.8963   5.0196   1.5698   2.1350   2.0890   21.081   3.8675   14.090   5.3572 6.990902 6.607349 
1 1 1  -12    2   43 o   25.878   2.3639   7.3621   0.8456   5.6893   1.6865   9.0440   1.6957   22.643   3.7242   29.112   2.9124 -6.469805 4.727777 
1 1 1  -12    3    1 o  454.688   8.0339   0.0000   0.0000  ?   ?   2070.99   73.058  ?   ?   454.688   8.0339      ?      ? 
1 1 1  -12    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    3    7 o  559.450   5.8302  3139.16   44.633  3113.35  104.448  3158.41   77.937  557.283   9.3712  561.616   6.9386 -4.332825 11.66032 
1 1 1  -12    3    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    3    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    3   10 o  329.996   3.0661  1089.09   14.296  1019.66   27.915  1161.97   29.304  319.220   4.3724  340.773   4.2996 -21.55249 6.132263 
1 1 1  -12    3   11 o  306.498   2.7958  939.636   12.114  968.979   24.717  911.431   23.759  311.189   3.9714  301.808   3.9361 9.380554 5.591514 
1 1 1  -12    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    3   13 o  178.613   2.1047  319.410   5.0612  320.434   8.5832  317.940   12.334  178.978   2.3978  178.248   3.4598 0.7292633 4.209489 
1 1 1  -12    3   14 o  171.146   2.0737  296.632   4.9087  328.169   9.1300  259.959   10.617  181.117   2.5205  161.176   3.2936 19.94147 4.147319 
1 1 1  -12    3   15 o  194.752   2.0426  379.338   5.6232  392.712   11.520  366.585   10.985  198.103   2.9076  191.401   2.8697 6.701706 4.085269 
1 1 1  -12    3   16 o  131.372   1.5260  172.661   2.8313  172.956   5.8399  172.382   5.4958  131.480   2.2208  131.265   2.0934 0.2148590 3.051944 
1 1 1  -12    3   17 o  152.186   2.6221   0.0000   0.0000  ?   ?   231.788   7.9810  ?   ?   152.186   2.6221      ?      ? 
1 1 1  -12    3   18 o  181.473   2.6459   0.0000   0.0000  ?   ?   329.619   9.6031  ?   ?   181.473   2.6459      ?      ? 
1 1 1  -12    3   19 o  147.686   1.6289  217.377   3.3893  197.769   6.3529  239.800   7.2653  140.579   2.2595  154.794   2.3468 -14.21480 3.257731 
1 1 1  -12    3   20 o  101.162   1.3902  101.317   1.9546  112.549   4.5097   92.725   3.4499  106.053   2.1261   96.271   1.7917 9.782333 2.780442 
1 1 1  -12    3   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    3   22 o   91.658   1.2782   83.109   1.6386   96.596   3.7018   72.398   2.9399   98.252   1.8838   85.064   1.7280 13.18792 2.556336 
1 1 1  -12    3   23 o  238.925   2.3235  570.708   7.8320  608.440   16.546  536.795   14.872  246.395   3.3576  231.455   3.2126 14.93945 4.646963 
1 1 1  -12    3   24 o  187.102   2.0143  349.572   5.2984  369.303   11.480  332.660   9.8396  191.971   2.9901  182.234   2.6997 9.737259 4.028511 
1 1 1  -12    3   25 o  136.205   1.5659  185.143   3.0056  200.073   6.4266  172.026   5.6463  141.340   2.2735  131.070   2.1539 10.27072 3.131781 
1 1 1  -12    3   26 o   42.438   1.6084   18.060   0.9606   15.501   1.8616   20.788   1.9845   39.327   2.3669   45.550   2.1784 -6.223244 3.216754 
1 1 1  -12    3   27 o   82.468   1.2882   68.174   1.4971   67.148   3.1304   69.114   2.8692   81.866   1.9119   83.070   1.7270 -1.204346 2.576393 
1 1 1  -12    3   28 o   60.649   1.2399   37.175   1.0482   45.082   2.1228   29.464   2.0705   67.085   1.5821   54.213   1.9096 12.87265 2.479879 
1 1 1  -12    3   29 o   94.328   1.3343   88.946   1.7681   93.478   3.8431   85.085   3.2747   96.531   1.9906   92.126   1.7773 4.405869 2.668578 
1 1 1  -12    3   30 o   56.841   1.2196   32.158   0.9713   29.341   1.7633   35.614   2.1627   54.099   1.6297   59.584   1.8148 -5.485138 2.439192 
1 1 1  -12    3   31 o   36.376   1.4078   13.167   0.7148   14.672   1.6220   11.981   1.2780   38.206   2.1227   34.546   1.8496 3.659912 2.815513 
1 1 1  -12    3   32 o  104.631   1.4044  109.999   2.0769  112.134   4.2609  107.968   4.0520  105.613   2.0172  103.649   1.9546 1.963509 2.808874 
1 1 1  -12    3   33 o   53.634   1.2829   28.882   0.9720   27.049   1.8831   30.837   2.0091   51.877   1.8150   55.391   1.8136 -3.513538 2.565773 
1 1 1  -12    3   34 o   89.050   1.5207   79.678   1.8973   75.967   3.4714   84.151   4.1841   86.826   1.9990   91.274   2.2920 -4.447708 3.041306 
1 1 1  -12    3   35 f   50.076   1.5066   25.348   1.0666   25.544   2.1105   25.147   2.1565   50.279   2.0987   49.872   2.1621 0.4073105 3.013189 
1 1 1  -12    3   36 o   47.772   1.4655   23.127   0.9833   22.641   2.0920   23.559   1.8555   47.257   2.2135   48.287   1.9213 -1.030338 2.931035 
1 1 1  -12    3   37 o   32.083   2.1945   10.632   0.9938   11.342   1.9845   9.9195   1.9907   33.192   2.9894   30.973   3.2136 2.219814 4.389024 
1 1 1  -12    3   38 f   25.583   2.2698   6.7901   0.8180   5.9197   1.5544   7.7568   1.7265   23.841   3.2600   27.324   3.1592 -3.482830 4.539612 
1 1 1  -12    3   39 o   16.022   2.9211   2.7003   0.7454   0.7772   1.3578   5.0411   1.6527   10.657   4.2468   21.386   4.0120 -10.72913 5.842192 
1 1 1  -12    3   40 o   34.027   2.0557   12.069   0.9881   11.812   1.9139   12.343   2.0429   33.684   2.8409   34.370   2.9719 -0.6855659 4.111324 
1 1 1  -12    3   41 o   19.483   2.9228   4.3044   0.7770   4.4974   1.6620   4.1349   1.4592   19.800   4.3166   19.166   3.9419 0.6343765 5.845654 
1 1 1  -12    3   42 o   47.922   1.6850   23.816   1.1355   20.152   2.1535   27.903   2.4023   43.982   2.4481   51.862   2.3160 -7.880558 3.370073 
1 1 1  -12    3   43 o   9.8291   3.0293  -0.2717   0.8559   1.0045   1.5483  -1.8493   1.9139   11.163   4.5006   8.4948   4.0562 2.668713 6.058675 
1 1 1  -12    4    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    4    7 o  408.306   4.7124  1658.09   24.864  1715.10   66.472  1624.02   39.721  413.760   8.0327  402.853   4.9300 10.90707 9.424868 
1 1 1  -12    4    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    4    9 o  258.019   2.4475  656.293   8.7562  753.494   20.509  583.873   15.280  274.440   3.7365  241.598   3.1623 32.84216 4.895023 
1 1 1  -12    4   10 o  206.734   2.0943  424.684   6.0834  475.431   13.342  382.150   11.182  218.009   3.0599  195.459   2.8605 22.54976 4.188694 
1 1 1  -12    4   11 o  194.325   2.0896  376.744   5.7284  406.751   12.116  349.833   10.866  201.644   3.0043  187.006   2.9052 14.63754 4.179205 
1 1 1  -12    4   12 o  526.661   6.2188   0.0000   0.0000  ?   ?   2779.06   65.504  ?   ?   526.661   6.2188      ?      ? 
1 1 1  -12    4   13 o  169.410   2.1234  289.491   5.0089  356.727   10.239  225.101   9.8058  188.832   2.7111  149.987   3.2689 38.84470 4.246860 
1 1 1  -12    4   14 o  162.455   1.9210  261.738   3.8798  256.195   5.9720  272.016   11.075  160.042   1.8657  164.867   3.3586 -4.824707 3.842053 
1 1 1  -12    4   15 o  204.737   2.0589  418.549   5.9350  436.135   12.700  403.120   11.142  208.759   3.0417  200.715   2.7756 8.044037 4.117764 
1 1 1  -12    4   16 o  138.157   1.5579  189.669   3.0136  175.466   5.4651  207.129   6.7185  132.434   2.0633  143.879   2.3348 -11.44472 3.115828 
1 1 1  -12    4   17 o   39.704   1.2292   15.780   0.6872   15.959   1.3087   15.581   1.4469   39.943   1.6382   39.465   1.8331 0.4772301 2.458472 
1 1 1  -12    4   18 o  225.758   2.2731  499.372   7.0852  423.850   12.156  604.898   16.985  205.759   2.9539  245.756   3.4557 -39.99657 4.546132 
1 1 1  -12    4   19 o  110.865   1.3948  122.315   2.1762  109.283   4.0458  137.484   4.7094  104.510   1.9356  117.219   2.0088 -12.70914 2.789588 
1 1 1  -12    4   20 o  175.205   3.2192   0.0000   0.0000  ?   ?   307.439   11.280  ?   ?   175.205   3.2192      ?      ? 
1 1 1  -12    4   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    4   22 o   72.118   1.2111   50.991   1.2126   63.775   2.8447   41.493   2.1135   79.836   1.7816   64.400   1.6409 15.43642 2.422124 
1 1 1  -12    4   23 o  185.689   2.0105  343.118   5.2445  381.770   11.511  310.769   9.6338  195.222   2.9481  176.157   2.7344 19.06525 4.021019 
1 1 1  -12    4   24 o   64.921   1.7650   42.179   2.2917   42.179   2.2917  ?   ?    64.921   1.7650  ?   ?       ?      ? 
1 1 1  -12    4   25 o   72.683   1.3747   51.939   1.3903   64.899   3.2225   42.105   2.4453   80.512   2.0013   64.854   1.8852 15.65805 2.749405 
1 1 1  -12    4   26 o  122.097   1.6579  149.533   2.8408  150.989   5.3207  147.865   6.0948  122.756   2.1672  121.438   2.5094 1.317528 3.315713 
1 1 1  -12    4   27 o  182.045   1.9902  330.277   5.0783  366.876   11.293  300.368   9.2283  191.102   2.9546  172.988   2.6673 18.11415 3.980497 
1 1 1  -12    4   28 o   87.218   1.2667   76.099   1.5590   72.493   2.9706   80.081   3.2809   85.053   1.7463   89.384   1.8353 -4.330627 2.533373 
1 1 1  -12    4   29 o   91.130   1.9366   83.300   3.5297   83.300   3.5297  ?   ?    91.130   1.9366  ?   ?       ?      ? 
1 1 1  -12    4   30 o   66.739   1.2478   43.846   1.1515   38.019   1.9876   51.871   2.7371   61.582   1.6138   71.896   1.9036 -10.31339 2.495552 
1 1 1  -12    4   31 o   54.719   1.2053   30.044   0.9204   30.069   1.6835   30.013   2.0306   54.761   1.5371   54.677   1.8569 0.8414078E-01 2.410539 
1 1 1  -12    4   32 f   13.970   2.9865   1.8205   0.6289   0.9277   1.0199   3.2563   1.6404   10.455   3.7847   17.484   4.6208 -7.029428 5.972926 
1 1 1  -12    4   33 o   87.804   1.4054   77.668   1.7400   80.001   3.3700   75.178   3.5973   89.195   1.8891   86.414   2.0814 2.781639 2.810897 
1 1 1  -12    4   34 f   68.665   1.3204   47.020   1.2675   52.863   2.8600   42.369   2.2764   72.433   1.9743   64.898   1.7538 7.535217 2.640746 
1 1 1  -12    4   35 o   46.574   1.4470   21.749   0.9434   19.996   1.7080   23.912   2.1074   44.521   1.9182   48.628   2.1669 -4.107029 2.893935 
1 1 1  -12    4   36 o   18.919   2.4903   3.8425   0.6336   3.1887   1.3947   4.3868   1.1612   17.123   4.1171   20.716   2.8028 -3.592615 4.980560 
1 1 1  -12    4   37 o   16.866   3.1103   3.1214   0.7541   2.5313   1.4408   3.7693   1.5821   15.231   4.4518   18.501   4.3450 -3.269614 6.220684 
1 1 1  -12    4   38 o   37.033   1.5864   14.140   0.8116   15.464   1.4991   12.577   1.7695   39.042   1.9199   35.025   2.5260 4.016529 3.172813 
1 1 1  -12    4   39 o   18.522   3.0430   3.8616   0.7889   4.7831   1.6220   2.9891   1.5360   20.800   4.0434   16.244   4.5488 4.555258 6.086095 
1 1 1  -12    4   40 o   15.624   3.6283   2.7300   0.9451   3.5389   1.9261   1.9507   1.8555   17.392   5.1660   13.856   5.0961 3.535949 7.256572 
1 1 1  -12    4   41 o   10.027   3.2367  -0.7643   1.0230  -0.5284   1.9907  -1.0138   2.1043   10.140   4.5879   9.9132   4.5669 0.2267399 6.473396 
1 1 1  -12    4   42 o   35.845   1.8875   13.635   0.9273   14.819   1.6835   12.184   2.0644   37.855   2.2235   33.835   3.0507 4.020329 3.775014 
1 1 1  -12    4   43 o   18.860   3.2079   4.3517   0.8919   2.8539   1.9999   5.5572   1.6097   15.262   5.3216   22.458   3.5839 -7.196480 6.415884 
1 1 1  -12    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    5    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    5    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    5    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    5    6 o  373.525   4.7585  1397.14   25.133  1418.74   50.117  1375.41   50.415  376.426   6.6569  370.623   6.8013 5.803070 9.516947 
1 1 1  -12    5    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    5    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    5    9 o  591.190   4.9028  3482.29   40.713  3774.47   89.119  3236.53   74.957  613.861   7.2589  568.518   6.5923 45.34216 9.805580 
1 1 1  -12    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    5   11 o  138.239   2.3567   0.0000   0.0000  ?   ?   191.146   6.5157  ?   ?   138.239   2.3567      ?      ? 
1 1 1  -12    5   12 o  231.658   3.2290  536.945   14.961  536.945   14.961  ?   ?   231.658   3.2290  ?   ?       ?      ? 
1 1 1  -12    5   13 o  140.605   1.9447  200.208   3.7433  215.971   6.7215  180.397   8.4480  146.937   2.2872  134.273   3.1458 12.66406 3.889431 
1 1 1  -12    5   14 o  570.234   5.4306  3293.94   39.985  3386.51   64.881  3145.26  104.202  581.313   5.5805  559.155   9.3178 22.15820 10.86113 
1 1 1  -12    5   15 o  110.074   1.3738  121.414   2.1318  109.071   4.2271  133.973   4.3008  104.419   2.0241  115.729   1.8581 -11.31068 2.747653 
1 1 1  -12    5   16 o   51.008   1.1304   25.857   0.8067   20.490   1.4868   32.222   1.7633   45.260   1.6426   56.757   1.5534 -11.49766 2.260771 
1 1 1  -12    5   17 o   97.769   1.2810   95.772   1.7653   92.126   3.6495   99.189   3.4191   95.962   1.9016   99.576   1.7168 -3.614288 2.561924 
1 1 1  -12    5   18 o  335.190   4.3863   0.0000   0.0000  ?   ?   1126.39   29.405  ?   ?   335.190   4.3863      ?      ? 
1 1 1  -12    5   19 o   14.342   2.3100   2.0323   0.4838   3.3577   1.1059   1.0015   0.8602   18.312   3.0197   10.372   3.4965 7.939755 4.619952 
1 1 1  -12    5   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    5   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    5   22 o  195.995   1.9095  383.391   5.2681  362.511   9.8396  407.451   11.339  190.281   2.5855  201.709   2.8107 -11.42767 3.819021 
1 1 1  -12    5   23 o   98.725   1.3694   93.156   1.8183  124.462   4.7739   73.897   2.9368  111.511   2.1405   85.938   1.7087 25.57321 2.738888 
1 1 1  -12    5   24 o  164.603   1.7723  270.627   4.1087  285.441   8.7951  257.639   7.7107  168.809   2.6051  160.397   2.4036 8.411545 3.544537 
1 1 1  -12    5   25 o  125.630   1.4568  153.904   2.5220  194.319   6.1102  125.497   4.2947  139.296   2.1932  111.963   1.9179 27.33353 2.913522 
1 1 1  -12    5   26 o   70.152   1.1512   47.603   1.1069   63.953   2.7371   36.501   1.8586   79.919   1.7124   60.385   1.5389 19.53415 2.302331 
1 1 1  -12    5   27 o   73.098   1.2468   53.357   1.2853   48.688   2.4330   58.586   2.7249   69.720   1.7449   76.477   1.7815 -6.756531 2.493644 
1 1 1  -12    5   28 o   70.858   1.2286   50.517   1.2214   47.180   2.5651   53.551   2.3316   68.603   1.8695   73.113   1.5945 -4.509995 2.457176 
1 1 1  -12    5   29 o   55.638   1.1750   30.450   0.9062   26.001   1.5729   36.498   2.1381   50.941   1.5438   60.335   1.7719 -9.394176 2.350061 
1 1 1  -12    5   30 o   53.488   1.3011   28.058   0.9633   35.147   2.2917   22.917   1.6620   59.176   1.9364   47.801   1.7384 11.37485 2.602223 
1 1 1  -12    5   31 o   67.170   1.2424   45.365   1.1746   39.472   2.3071   51.477   2.3931   62.706   1.8396   71.634   1.6704 -8.927998 2.484802 
1 1 1  -12    5   32 o  112.142   1.4956  126.352   2.3628  123.322   4.4667  129.755   5.0166  110.747   2.0166  113.537   2.2092 -2.789680 2.991225 
1 1 1  -12    5   33 o   35.850   1.6084   13.120   0.7827   14.030   1.3793   11.925   1.8094   37.355   1.8462   34.344   2.6342 3.010971 3.216778 
1 1 1  -12    5   34 o   14.656   2.6594   2.2872   0.5683   1.5514   1.1274   3.0351   1.1459   12.394   4.0009   16.918   3.5046 -4.523967 5.318727 
1 1 1  -12    5   35 o   64.654   1.2898   42.086   1.1778   40.139   2.2671   44.191   2.4515   63.108   1.7962   66.201   1.8515 -3.092659 2.579660 
1 1 1  -12    5   36 o   35.668   1.5390   13.071   0.7594   14.884   1.4377   11.041   1.6097   38.388   1.8726   32.948   2.4428 5.439644 3.077955 
1 1 1  -12    5   37 o   43.672   1.5608   19.030   0.9402   22.303   2.2487   16.678   1.6159   46.775   2.4038   40.570   1.9915 6.205105 3.121539 
1 1 1  -12    5   38 o   17.381   3.2668   3.3806   0.8436   4.5619   1.7265   2.2518   1.6497   20.250   4.3866   14.512   4.8422 5.737997 6.533634 
1 1 1  -12    5   39 o   23.635   1.9883   5.8193   0.6596   6.2423   1.2718   5.3637   1.3701   24.597   2.5853   22.673   3.0215 1.923950 3.976550 
1 1 1  -12    5   40 o   25.302   2.2720   6.7077   0.8081   5.7754   1.4961   7.8029   1.7572   23.410   3.1954   27.195   3.2307 -3.785196 4.543997 
1 1 1  -12    5   41 o   25.159   2.6894   7.0609   0.9056   5.7815   1.9046   8.2207   1.7265   22.463   4.3963   27.856   3.0989 -5.392977 5.378754 
1 1 1  -12    5   42 o   26.337   2.7207   7.7400   0.9244   7.9534   1.5698   7.4342   2.2487   27.445   2.8599   25.230   4.6293 2.214922 5.441440 
1 1 1  -12    5   43 o   15.055   3.3730   2.7222   0.8273   2.0275   1.7019   3.3792   1.6097   13.423   4.8860   16.687   4.6515 -3.264073 6.746057 
1 1 1  -12    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    6    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    6    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    6    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    6    6 o  507.758   4.3318  2579.76   31.089  2520.42   60.666  2642.14   63.765  501.778   6.0451  513.738   6.2060 -11.95966 8.663596 
1 1 1  -12    6    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    6    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    6   10 o  428.647   5.3432   0.0000   0.0000  ?   ?   1839.36   45.807  ?   ?   428.647   5.3432      ?      ? 
1 1 1  -12    6   11 o  400.631   5.1536  1607.00   41.294  1607.00   41.294  ?   ?   400.631   5.1536  ?   ?       ?      ? 
1 1 1  -12    6   12 o  222.216   2.4732  496.796   7.6320  520.089   13.987  468.821   16.798  227.997   3.0673  216.435   3.8805 11.56209 4.946425 
1 1 1  -12    6   13 o  627.522   6.1490  3940.16   47.934  3901.47   74.035  4011.23  135.967  623.944   5.9328  631.101   10.772 -7.156555 12.29790 
1 1 1  -12    6   14 o  167.974   2.1360  281.989   4.9120  279.976   8.5463  284.710   11.551  167.285   2.5544  168.662   3.4242 -1.376663 4.272034 
1 1 1  -12    6   15 o  498.602   5.2512  2486.38   35.966  2412.33   62.583  2586.45   84.563  490.242   6.3828  506.961   8.3402 -16.71918 10.50233 
1 1 1  -12    6   16 o  197.362   2.0916  390.765   5.8190  356.739   11.686  424.513   11.591  188.776   3.0952  205.948   2.8140 -17.17163 4.183125 
1 1 1  -12    6   17 o  143.614   1.7144  205.518   3.4588  219.623   7.5448  193.579   6.3867  148.139   2.5465  139.089   2.2959 9.050613 3.428706 
1 1 1  -12    6   18 o  156.063   1.6742  242.228   3.6557  226.422   6.6232  261.700   8.1592  150.424   2.2015  161.702   2.5229 -11.27820 3.348405 
1 1 1  -12    6   19 o  150.992   1.6657  228.130   3.5525  226.640   6.8936  229.715   7.3298  150.487   2.2904  151.497   2.4191 -1.010635 3.331387 
1 1 1  -12    6   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    6   21 o  112.159   1.8683  125.723   2.9528  130.139   6.2730  121.796   5.5787  114.011   2.7510  110.306   2.5288 3.705254 3.736694 
1 1 1  -12    6   22 o   98.065   1.3112   95.079   1.7802  106.008   4.1656   86.922   3.1089  102.921   2.0237   93.208   1.6677 9.713318 2.622321 
1 1 1  -12    6   23 o  138.868   1.6434  191.079   3.1545  209.117   7.3882  177.638   5.5050  144.512   2.5562  133.223   2.0661 11.28941 3.286807 
1 1 1  -12    6   24 o  167.721   2.5588  281.773   8.5832  281.773   8.5832  ?   ?   167.721   2.5588  ?   ?       ?      ? 
1 1 1  -12    6   25 o  107.286   1.4628  115.309   2.2180  119.713   4.4267  110.887   4.4452  109.343   2.0243  105.229   2.1121 4.113838 2.925541 
1 1 1  -12    6   26 o  107.653   1.9462   0.0000   0.0000  ?   ?   116.091   4.1902  ?   ?   107.653   1.9462      ?      ? 
1 1 1  -12    6   27 o   64.469   1.1600   41.628   1.0575   42.034   2.1043   41.217   2.1258   64.787   1.6240   64.152   1.6569 0.6347198 2.320061 
1 1 1  -12    6   28 o   91.664   1.4241   84.265   1.8453   80.511   3.6495   88.105   3.7325   89.596   2.0367   93.732   1.9910 -4.136345 2.848199 
1 1 1  -12    6   29 o   11.093   3.1002   0.7074   0.6926   0.7864   1.1459   0.5868   1.7510   10.456   3.9699   11.731   4.7629 -1.275866 6.200439 
1 1 1  -12    6   30 o  112.151   1.3726  125.888   2.1709  113.707   4.1195  139.460   4.5896  106.433   1.9353  117.869   1.9469 -11.43534 2.745121 
1 1 1  -12    6   31 o   88.452   1.3546   78.575   1.6941   79.451   3.3608   77.685   3.4161   88.954   1.8890   87.949   1.9421 1.004562 2.709260 
1 1 1  -12    6   32 o   60.704   1.3734   37.447   1.1596   32.102   2.4299   42.326   2.2180   56.480   2.1512   64.928   1.7080 -8.448753 2.746796 
1 1 1  -12    6   33 o   38.974   1.5441   15.335   0.8467   13.213   1.6558   17.556   1.7326   36.195   2.2873   41.754   2.0748 -5.559002 3.088145 
1 1 1  -12    6   34 o   61.495   1.3774   38.118   1.1969   38.618   2.3501   37.598   2.4392   61.918   1.8977   61.071   1.9970 0.8468246 2.754875 
1 1 1  -12    6   35 o   42.744   1.3780   18.056   0.8157   22.204   1.9354   15.034   1.4100   46.873   2.0645   38.614   1.8258 8.259125 2.756020 
1 1 1  -12    6   36 o   47.814   1.4739   23.189   0.9921   23.959   1.9046   22.352   2.0705   48.679   1.9563   46.949   2.2051 1.729858 2.947788 
1 1 1  -12    6   37 o   61.612   1.2781   38.382   1.1136   39.079   2.2364   37.690   2.2180   62.173   1.7985   61.052   1.8165 1.121185 2.556242 
1 1 1  -12    6   38 o   18.202   3.3386   3.7878   0.8753   4.4267   1.5421   2.9491   2.0244   20.106   3.9765   16.299   5.3641 3.807106 6.677286 
1 1 1  -12    6   39 o   44.729   1.5844   20.446   0.9986   21.378   2.1258   19.621   1.8831   45.645   2.3286   43.812   2.1491 1.833607 3.168781 
1 1 1  -12    6   40 o   34.426   1.9528   12.403   0.9427   13.766   1.8463   10.982   1.9261   36.477   2.5308   32.375   2.9747 4.101402 3.905583 
1 1 1  -12    6   41 o   46.914   1.5663   22.609   1.0338   26.315   2.1995   19.323   1.9507   50.553   2.1755   43.274   2.2539 7.279305 3.132552 
1 1 1  -12    6   42 o   29.377   2.1961   9.2689   0.8946   10.042   1.6681   8.3743   1.9292   30.933   2.6963   27.821   3.4672 3.111546 4.392223 
1 1 1  -12    6   43 o   26.168   2.7212   7.6023   1.0001   6.7307   1.8340   8.6477   2.1995   24.617   3.7250   27.718   3.9677 -3.100929 5.442309 
1 1 1  -12    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    7    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    7    5 o  112.848   1.9049  127.293   3.0305  112.263   5.8522  143.435   6.2853  105.943   2.7619  119.753   2.6243 -13.80970 3.809883 
1 1 1  -12    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    7    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    7    8 o  191.631   2.1905  380.195   5.4923  307.725   13.145  432.206   9.4341  175.383   3.7475  207.879   2.2691 -32.49629 4.380989 
1 1 1  -12    7    9 o  123.745   1.3513  153.425   2.3585  144.682   4.8046  161.854   4.6326  120.275   1.9973  127.215   1.8208 -6.939217 2.702692 
1 1 1  -12    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    7   11 o  196.597   2.0303  385.530   5.6296  356.834   10.654  417.684   11.938  188.864   2.8205  204.331   2.9212 -15.46680 4.060594 
1 1 1  -12    7   12 o  406.219   4.1102  1626.25   20.607  1564.31   31.371  1744.81   60.058  395.338   3.9676  417.099   7.1994 -21.76105 8.220341 
1 1 1  -12    7   13 o  199.396   2.2179  401.178   5.8498  414.148   9.7751  381.849   14.567  203.469   2.4021  195.323   3.7291 8.146088 4.435772 
1 1 1  -12    7   14 o  265.177   3.1006  680.067   9.8221  633.495   14.457  778.764   30.637  251.614   2.8728  278.740   5.4956 -27.12685 6.201206 
1 1 1  -12    7   15 f   36.644   1.3620   13.101   0.6771   11.523   1.1244   15.489   1.7019   33.941   1.6563   39.347   2.1627 -5.406017 2.724061 
1 1 1  -12    7   16 o  221.922   2.2860  491.204   7.1499  448.281   13.440  539.993   15.277  211.607   3.1757  232.236   3.2891 -20.62965 4.572016 
1 1 1  -12    7   17 o  219.582   2.9911   0.0000   0.0000  ?   ?   482.697   13.136  ?   ?   219.582   2.9911      ?      ? 
1 1 1  -12    7   18 o   96.718   1.3281   93.842   1.8096  100.718   3.5574   86.723   3.6833  100.337   1.7727   93.100   1.9782 7.237091 2.656246 
1 1 1  -12    7   19 o   90.518   1.2777   82.171   1.6300   87.804   3.2072   76.348   3.3147   93.683   1.7117   87.354   1.8973 6.329163 2.555310 
1 1 1  -12    7   20 o  317.640   4.0325  995.480   17.765  1187.53   41.798  853.508   30.898  343.710   6.0804  291.571   5.2986 52.13858 8.065085 
1 1 1  -12    7   21 o   87.850   1.2983   77.391   1.6067   73.307   3.3147   81.233   3.1181   85.593   1.9363   90.107   1.7302 -4.513870 2.596699 
1 1 1  -12    7   22 o  113.826   1.4352  129.855   2.3036  134.652   4.4759  124.769   4.7462  115.999   1.9293  111.653   2.1254 4.346275 2.870482 
1 1 1  -12    7   23 o   93.638   1.2638   87.769   1.6700   86.938   3.4591   88.544   3.2287   93.206   1.8556   94.069   1.7161 -0.8622360 2.527511 
1 1 1  -12    7   24 o  208.258   2.1559  434.840   6.3477  440.021   12.580  429.564   12.813  209.518   3.0021  206.998   3.0950 2.519958 4.311810 
1 1 1  -12    7   25 o   42.884   2.1310   18.493   1.2863   20.813   2.5989   16.220   2.5467   45.560   2.8522   40.208   3.1669 5.352173 4.261983 
1 1 1  -12    7   26 o  140.073   1.6291  195.252   3.1986  178.117   5.8153  216.198   7.1086  133.312   2.1811  146.835   2.4206 -13.52299 3.258297 
1 1 1  -12    7   27 o   28.264   1.7396   8.0419   0.6920   7.1455   1.3855   8.9364   1.3824   26.680   2.5965   29.848   2.3157 -3.168524 3.479134 
1 1 1  -12    7   28 o  167.621   1.7185  282.117   4.0728  291.689   8.2545  272.793   8.0394  170.430   2.4217  164.812   2.4390 5.617691 3.437005 
1 1 1  -12    7   29 o   39.244   1.4887   15.319   0.8152   11.852   1.4838   19.547   1.8094   34.357   2.1594   44.132   2.0500 -9.774765 2.977475 
1 1 1  -12    7   30 o  130.225   1.5725  170.380   2.8942  173.955   5.9412  166.985   5.6433  131.546   2.2582  128.904   2.1889 2.642075 3.145010 
1 1 1  -12    7   31 f   92.707   1.3302   84.892   1.7182   68.155   3.0443  106.577   3.9444   82.395   1.8474  103.020   1.9144 -20.62453 2.660437 
1 1 1  -12    7   32 o   67.921   1.3394   46.057   1.2733   42.756   2.3071   50.123   2.8416   65.245   1.7680   70.598   2.0125 -5.351997 2.678823 
1 1 1  -12    7   33 o   72.834   1.3833   53.646   1.4128   49.312   2.9522   57.625   2.7095   69.960   2.1099   75.707   1.7895 -5.746483 2.766569 
1 1 1  -12    7   34 o   15.518   3.1246   2.5743   0.7188   2.5313   1.4377   2.6173   1.4377   15.400   4.4296   15.635   4.4081 -0.2350035 6.249238 
1 1 1  -12    7   35 o   24.588   2.7868   7.2080   0.8254   10.439   1.4868   3.1764   1.8555   32.088   2.3168   17.088   5.0693 14.99943 5.573655 
1 1 1  -12    7   36 o   18.000   3.0127   3.5296   0.7488   3.4406   1.3670   3.6372   1.6558   17.822   3.9404   18.179   4.5584 -0.3574390 6.025417 
1 1 1  -12    7   37 o   41.724   1.7879   17.986   1.0368   21.611   2.0644   14.328   2.0828   46.092   2.2394   37.356   2.7878 8.736347 3.575873 
1 1 1  -12    7   38 f   13.861   3.3261   1.6842   0.8556   3.5420   1.8678   0.1137   1.5790   17.625   5.0422   10.097   4.3391 7.528226 6.652147 
1 1 1  -12    7   39 o   16.712   3.7979   3.2032   1.0295   3.6741   1.9937   2.7003   2.1289   17.760   5.2516   15.663   5.4878 2.096481 7.595746 
1 1 1  -12    7   40 o   11.045   3.1051   0.3487   0.8353   1.7756   1.4131  -1.7142   2.0429   12.937   4.4770   9.1531   4.3040 3.784110 6.210297 
1 1 1  -12    7   41 o   17.888   3.2903   3.7797   0.8446   4.1656   1.6343   3.3669   1.7480   18.958   4.3928   16.817   4.8997 2.140806 6.580509 
1 1 1  -12    7   42 o   19.177   3.2100   4.2772   0.8364   3.8984   1.4408   4.8015   1.9937   18.454   4.0156   19.901   5.0092 -1.446756 6.420046 
1 1 1  -12    7   43 o   26.834   2.1565   7.8800   0.7906   9.7597   1.5452   5.9105   1.6189   30.464   2.5361   23.204   3.4884 7.259466 4.312906 
1 1 1  -12    8    1 o  399.535   4.8973  1594.30   27.554  1522.47   51.699  1676.28   59.001  389.947   6.6289  409.124   7.2106 -19.17676 9.794695 
1 1 1  -12    8    2 o  425.195   5.3040  1810.66   31.891  1795.54   63.126  1826.08   64.451  423.407   7.4546  426.984   7.5472 -3.577484 10.60806 
1 1 1  -12    8    3 f  267.144   2.5742  712.068   9.7013  646.864   18.460  784.293   20.447  254.288   3.6297  280.000   3.6513 -25.71170 5.148442 
1 1 1  -12    8    4 o  121.928   1.8978  148.719   3.2717  152.260   6.5403  145.173   6.5464  123.382   2.6504  120.475   2.7169 2.906273 3.795577 
1 1 1  -12    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    8    8 o  226.479   2.8846  507.441   7.9304  531.572   23.528  495.172   11.962  230.459   5.1047  222.498   2.6882 7.961258 5.769242 
1 1 1  -12    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    8   10 o  537.061   4.5275  2889.71   34.382  2877.99   69.347  2901.24   68.192  535.971   6.4693  538.152   6.3358 -2.181152 9.055060 
1 1 1  -12    8   11 o  142.421   1.5580  203.391   3.1234  192.583   6.4758  213.461   6.0334  138.755   2.3335  146.087   2.0650 -7.331970 3.116029 
1 1 1  -12    8   12 o  190.021   2.0590  365.525   5.3455  391.928   9.5355  331.840   12.165  197.938   2.4087  182.105   3.3401 15.83313 4.118058 
1 1 1  -12    8   13 o   96.307   1.3452   93.949   1.7910  119.639   3.6587   69.317   3.5082  109.369   1.6727   83.244   2.1072 26.12519 2.690361 
1 1 1  -12    8   14 o  102.964   1.6770  103.175   2.3214   91.008   3.8001  122.278   5.9658   95.382   1.9920  110.546   2.6983 -15.16355 3.353979 
1 1 1  -12    8   15 o  404.599   4.2268  1621.83   21.489  1567.92   33.279  1720.08   60.657  395.608   4.2061  413.590   7.3329 -17.98206 8.453572 
1 1 1  -12    8   16 o  121.547   2.3025  147.828   5.5972  147.828   5.5972  ?   ?   121.547   2.3025  ?   ?       ?      ? 
1 1 1  -12    8   17 o   52.184   1.0963   26.834   0.7838   24.558   1.3363   30.063   1.8954   49.550   1.3485   54.819   1.7288 -5.269062 2.192512 
1 1 1  -12    8   18 o   66.347   1.1431   41.235   1.0111   28.109   1.6067   63.523   2.7279   53.009   1.5155   79.685   1.7117 -26.67555 2.286161 
1 1 1  -12    8   19 o  298.691   4.1073   0.0000   0.0000  ?   ?   894.437   24.536  ?   ?   298.691   4.1073      ?      ? 
1 1 1  -12    8   20 o  118.007   1.6708  139.026   2.7822  128.594   5.2961  150.571   5.8614  113.356   2.3361  122.658   2.3893 -9.302376 3.341561 
1 1 1  -12    8   21 o   53.046   1.1862   27.101   0.8529   41.343   2.1166   17.489   1.4285   64.284   1.6463   41.809   1.7083 22.47432 2.372487 
1 1 1  -12    8   22 o  115.869   2.0680  134.366   4.7923  134.366   4.7923  ?   ?   115.869   2.0680  ?   ?       ?      ? 
1 1 1  -12    8   23 o  166.820   1.9169  277.852   4.5072  298.663   9.6184  259.501   8.4818  172.672   2.7852  160.968   2.6346 11.70393 3.833857 
1 1 1  -12    8   24 o   12.943   2.2357   1.3435   0.5350  -0.5622   1.0107   3.4867   1.1366   7.2373   3.2721   18.649   3.0474 -11.41175 4.471414 
1 1 1  -12    8   25 o   66.956   1.9142   44.749   1.7764   46.651   4.0704   43.275   3.1519   68.194   2.9844   65.717   2.3981 2.477348 3.828493 
1 1 1  -12    8   26 o   96.613   1.2945   93.271   1.7647   99.966   3.7233   87.239   3.3546   99.899   1.8635   93.328   1.7972 6.570282 2.588955 
1 1 1  -12    8   27 o   24.025   1.9527   5.5798   0.6409   7.7476   1.6005   4.1318   1.0691   27.765   2.8822   20.284   2.6352 7.480511 3.905303 
1 1 1  -12    8   28 o   52.871   1.2108   28.010   0.9044   26.133   1.7756   29.958   1.8432   51.064   1.7386   54.677   1.6855 -3.612736 2.421515 
1 1 1  -12    8   29 o  112.033   1.4723  125.309   2.3171  136.645   5.0749  115.784   4.2639  116.650   2.1753  107.415   1.9848 9.235535 2.944698 
1 1 1  -12    8   30 o  118.539   1.6124  141.273   2.7021  135.573   5.3299  147.133   5.4804  116.110   2.2952  120.968   2.2652 -4.857704 3.224783 
1 1 1  -12    8   31 o   59.516   1.4536   35.591   1.2232   36.591   2.4760   34.615   2.4177   60.342   2.0517   58.690   2.0597 1.652473 2.907167 
1 1 1  -12    8   32 o   60.238   1.3563   36.961   1.1295   27.537   2.2272   46.658   2.2917   52.307   2.1290   68.169   1.6809 -15.86181 2.712545 
1 1 1  -12    8   33 o   49.826   1.4059   24.968   0.9889   25.842   2.0675   24.167   1.8954   50.651   2.0409   49.000   1.9341 1.650200 2.811755 
1 1 1  -12    8   34 o   75.628   1.5031   57.788   1.6006   50.123   3.1089   65.922   3.2993   70.427   2.2071   80.829   2.0409 -10.40173 3.006137 
1 1 1  -12    8   35 o   29.380   2.0819   8.8281   0.8637   8.9426   1.7910   8.7214   1.6681   29.544   3.0311   29.216   2.8548 0.3281078 4.163786 
1 1 1  -12    8   36 o   26.310   2.3565   7.1687   0.8722   6.2269   1.7172   8.1408   1.7725   24.506   3.5038   28.115   3.1523 -3.609497 4.713098 
1 1 1  -12    8   37 o   40.112   1.3411   16.310   0.7591   15.722   1.5544   16.871   1.4838   39.384   1.9734   40.840   1.8166 -1.455585 2.682247 
1 1 1  -12    8   38 o   11.958   3.1348   1.2987   0.7052   1.3640   1.3363   1.2257   1.4930   11.978   4.3326   11.937   4.5318 0.4057884E-01 6.269602 
1 1 1  -12    8   39 o   43.441   1.9132   19.484   1.1727   17.891   2.2303   21.249   2.4730   41.588   2.6814   45.295   2.7298 -3.707222 3.826488 
1 1 1  -12    8   40 o   28.566   2.5532   8.7092   1.0185   9.3972   2.2856   8.1562   1.8371   29.422   3.8841   27.709   3.3149 1.713564 5.106342 
1 1 1  -12    8   41 f   20.246   3.2786   4.6752   0.8932   3.6434   1.5053   6.1809   2.1965   17.730   4.2862   22.763   4.9623 -5.033651 6.557131 
1 1 1  -12    8   42 o   23.283   2.8465   6.1120   0.9141   6.3529   1.7818   5.8583   1.8770   24.064   3.7021   22.503   4.3249 1.561016 5.693005 
1 1 1  -12    8   43 o   58.119   1.6350   35.360   1.3334   37.282   2.5467   33.248   2.7986   59.971   2.1233   56.266   2.4869 3.705147 3.270011 
1 1 1  -12    9    1 o  286.353   5.4922   0.0000   0.0000  ?   ?   820.681   31.454  ?   ?   286.353   5.4922      ?      ? 
1 1 1  -12    9    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    9    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    9    7 o   41.547   1.7940   18.234   0.9582   13.041   2.2518   22.082   1.6681   36.106   3.1183   46.989   1.7750 -10.88245 3.588069 
1 1 1  -12    9    8 o   72.884   1.2280   53.296   1.1451   52.467   3.0659   53.791   1.8278   72.428   2.1165   73.340   1.2461 -0.9120331 2.456086 
1 1 1  -12    9    9 o  264.416   2.5623  698.262   9.5474  725.363   20.294  674.184   18.030  269.247   3.7686  259.586   3.4728 9.660858 5.124678 
1 1 1  -12    9   10 o   62.826   1.0243   39.591   0.9054   34.566   1.7940   44.710   1.8278   58.790   1.5258   66.862   1.3669 -8.072765 2.048523 
1 1 1  -12    9   11 o  127.376   1.3880  162.328   2.4984  159.947   5.0811  164.631   4.9152  126.456   2.0090  128.296   1.9156 -1.839867 2.775905 
1 1 1  -12    9   12 o  203.544   2.3527  410.385   6.2171  397.212   9.9471  432.341   16.580  199.263   2.4960  207.825   3.9888 -8.561722 4.705389 
1 1 1  -12    9   13 o  119.177   1.4960  145.133   2.4362  168.069   4.5158  118.266   5.2900  129.627   1.7419  108.727   2.4327 20.90047 2.992003 
1 1 1  -12    9   14 o  119.020   1.4646  143.203   2.4253  160.377   4.6172  124.201   5.1087  126.621   1.8232  111.419   2.2926 15.20193 2.929187 
1 1 1  -12    9   15 o  158.137   2.1187  249.499   4.6684  242.301   8.4173  258.462   10.482  155.598   2.7048  160.675   3.2618 -5.076614 4.237339 
1 1 1  -12    9   16 o  275.232   2.9600  744.229   10.138  708.882   15.498  811.084   29.313  266.115   2.9119  284.349   5.1544 -18.23383 5.920082 
1 1 1  -12    9   17 o  226.383   2.2529  511.597   7.1716  538.687   15.507  488.291   13.342  231.925   3.3432  220.840   3.0207 11.08521 4.505707 
1 1 1  -12    9   18 o  135.625   1.4796  184.037   2.8369  182.750   5.5757  185.370   5.7754  135.143   2.0629  136.106   2.1216 -0.9630280 2.959189 
1 1 1  -12    9   19 o  152.284   2.4519  228.194   5.1953  281.576   12.061  187.797   9.1269  167.641   3.5972  136.926   3.3328 30.71510 4.903769 
1 1 1  -12    9   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12    9   21 f   89.805   1.2598   79.052   1.5642   95.229   3.7294   67.366   2.6941   97.554   1.9115   82.057   1.6416 15.49656 2.519650 
1 1 1  -12    9   22 o   70.139   1.2717   49.152   1.2540   57.800   2.6419   41.340   2.3869   76.004   1.7380   64.275   1.8568 11.72920 2.543333 
1 1 1  -12    9   23 o  130.205   1.5539  169.075   2.8514  153.895   5.3606  186.326   6.0918  123.988   2.1618  136.423   2.2327 -12.43530 3.107746 
1 1 1  -12    9   24 f   96.131   1.9973   0.0000   0.0000  ?   ?    92.516   3.8400  ?   ?    96.131   1.9973      ?      ? 
1 1 1  -12    9   25 o  129.788   3.2581   0.0000   0.0000  ?   ?   169.135   8.4572  ?   ?   129.788   3.2581      ?      ? 
1 1 1  -12    9   26 o  145.764   1.7411  213.132   3.5752  212.840   7.5295  213.396   6.8075  145.646   2.5849  145.881   2.3332 -0.2353516 3.482169 
1 1 1  -12    9   27 o   42.917   1.2301   18.395   0.7432   21.258   1.5790   15.848   1.4039   46.063   1.7140   39.770   1.7650 6.292885 2.460267 
1 1 1  -12    9   28 o  188.647   2.0066  357.990   5.3509  355.387   10.494  360.699   10.918  187.966   2.7915  189.328   2.8833 -1.362427 4.013195 
1 1 1  -12    9   29 o   98.828   1.4761   97.983   2.0603  105.996   4.2455   90.427   4.0028  102.755   2.0658   94.901   2.1089 7.853683 2.952171 
1 1 1  -12    9   30 o  118.825   1.4319  141.729   2.4035  152.279   4.9459  131.755   4.6756  123.128   2.0084  114.522   2.0413 8.606102 2.863725 
1 1 1  -12    9   31 o  107.326   1.4777  114.994   2.2256  104.519   4.0673  127.654   4.9152  101.991   1.9940  112.662   2.1814 -10.67130 2.955393 
1 1 1  -12    9   32 o   47.514   1.3159   22.692   0.8839   23.531   1.7787   21.863   1.7572   48.390   1.8378   46.638   1.8839 1.752453 2.631844 
1 1 1  -12    9   33 o  116.289   1.5861  136.595   2.6049  129.979   5.2531  143.103   5.1671  113.459   2.3150  119.119   2.1689 -5.660072 3.172243 
1 1 1  -12    9   34 o   23.801   2.4305   5.7801   0.7954   5.5603   1.3855   6.0764   1.8678   23.352   2.9665   24.251   3.8509 -0.8998070 4.861027 
1 1 1  -12    9   35 o   52.079   1.3509   27.145   0.9837   33.899   2.1780   21.581   1.7940   57.942   1.8795   46.216   1.9409 11.72608 2.701820 
1 1 1  -12    9   36 o   33.599   1.8007   11.506   0.8518   9.9318   1.6374   13.213   1.7756   31.185   2.6253   36.013   2.4652 -4.828270 3.601301 
1 1 1  -12    9   37 o   48.511   1.5708   24.077   1.0633   22.410   2.2825   25.531   1.9907   46.845   2.4362   50.177   1.9836 -3.331963 3.141677 
1 1 1  -12    9   38 o   19.233   3.2225   4.2328   0.8712   3.2625   1.8862   5.0657   1.6189   16.931   5.1292   21.534   3.9025 -4.603052 6.444988 
1 1 1  -12    9   39 o   29.702   1.8925   9.1195   0.7944   9.0071   1.5514   9.2375   1.6282   29.533   2.6265   29.872   2.7253 -0.3391113 3.784922 
1 1 1  -12    9   40 o   27.149   2.1730   7.7966   0.8301   8.5279   1.6435   7.0502   1.6773   28.524   2.8809   25.773   3.2540 2.751301 4.346027 
1 1 1  -12    9   41 o   39.428   1.9835   16.319   1.0656   16.792   2.5375   15.977   1.8371   39.613   3.2029   39.244   2.3406 0.3685570 3.966927 
1 1 1  -12    9   42 o   17.426   3.1779   3.6730   0.7932   4.2271   1.3486   2.8815   1.9261   19.414   3.6082   15.437   5.2322 3.976694 6.355736 
1 1 1  -12    9   43 o   17.869   4.4103   4.0527   1.2039   2.9952   1.7756   6.2792   3.7386   15.553   5.0210   20.185   7.2522 -4.632357 8.820653 
1 1 1  -12   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   10    5 o  277.491   3.1542  771.424   11.871  776.162   20.395  764.826   28.404  278.539   3.6611  276.443   5.1374 2.096558 6.308386 
1 1 1  -12   10    6 o  320.116   3.3231  1006.11   12.890  1087.07   38.710  965.698   19.326  329.523   5.8737  310.708   3.1100 18.81509 6.646206 
1 1 1  -12   10    7 o  194.984   2.3400  392.479   5.8250  332.869   14.850  430.952   9.5846  182.394   4.0709  207.574   2.3087 -25.18056 4.679979 
1 1 1  -12   10    8 o  255.542   2.9505  651.820   9.1920  658.771   26.791  648.188   13.993  256.526   5.2219  254.557   2.7485 1.969101 5.901019 
1 1 1  -12   10    9 o  327.290   2.8674  1071.23   13.246  1093.00   27.648  1051.22   25.430  330.472   4.1831  324.109   3.9231 6.362244 5.734875 
1 1 1  -12   10   10 o  227.172   3.1636  516.347   14.374  516.347   14.374  ?   ?   227.172   3.1636  ?   ?       ?      ? 
1 1 1  -12   10   11 o   92.408   1.1909   85.222   1.5516   75.553   2.9614   95.865   3.2594   86.914   1.7036   97.903   1.6646 -10.98892 2.381878 
1 1 1  -12   10   12 o   97.316   1.5403   87.985   1.8271   74.195   2.6726  117.784   5.7754   86.130   1.5515  108.502   2.6614 -22.37289 3.080624 
1 1 1  -12   10   13 o  399.278   4.0074  1588.67   20.778  1558.00   33.390  1639.19   55.010  394.434   4.2326  404.122   6.8061 -9.688812 8.014882 
1 1 1  -12   10   14 o  169.776   1.8943  290.388   4.3556  300.303   7.5387  276.821   10.316  173.252   2.1756  166.300   3.1016 6.951920 3.788544 
1 1 1  -12   10   15 o  205.984   2.3431  402.915   5.8689  358.072   8.6569  497.310   18.223  189.172   2.2881  222.795   4.0896 -33.62306 4.686214 
1 1 1  -12   10   16 o   88.433   1.3456   79.391   1.6191   86.185   2.8815   70.677   3.6956   92.822   1.5522   84.045   2.1986 8.777168 2.691298 
1 1 1  -12   10   17 o  124.322   1.4050  154.470   2.4666  149.275   4.7401  160.106   5.1425  122.146   1.9403  126.497   2.0327 -4.350906 2.810086 
1 1 1  -12   10   18 o  176.946   2.6077   0.0000   0.0000  ?   ?   313.418   9.2283  ?   ?   176.946   2.6077      ?      ? 
1 1 1  -12   10   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   10   20 o  190.273   4.1897   0.0000   0.0000  ?   ?   363.012   15.944  ?   ?   190.273   4.1897      ?      ? 
1 1 1  -12   10   21 o   82.645   1.7879   68.343   2.9553   68.343   2.9553  ?   ?    82.645   1.7879  ?   ?       ?      ? 
1 1 1  -12   10   22 o  131.455   1.5684  172.796   2.9130  182.873   6.0211  163.350   5.6433  135.163   2.2273  127.746   2.2088 7.417191 3.136840 
1 1 1  -12   10   23 o   81.745   1.3399   66.851   1.5481   68.527   3.1734   65.255   3.0228   82.744   1.9176   80.746   1.8718 1.997673 2.679708 
1 1 1  -12   10   24 o   38.942   1.3058   15.233   0.7147   14.236   1.4868   16.156   1.3763   37.708   1.9715   40.176   1.7128 -2.468220 2.611594 
1 1 1  -12   10   25 o   52.552   1.5136   27.663   1.1186   32.311   2.3347   23.387   2.1473   56.793   2.0555   48.310   2.2224 8.482494 3.027235 
1 1 1  -12   10   26 o   56.503   1.1957   31.983   0.9545   30.020   1.8893   33.989   1.9292   54.748   1.7254   58.258   1.6557 -3.510468 2.391368 
1 1 1  -12   10   27 o  146.144   1.6467  214.253   3.4011  226.422   6.9673  202.647   6.6447  150.198   2.3194  142.090   2.3382 8.108246 3.293429 
1 1 1  -12   10   28 o   19.215   2.2743   3.7529   0.5924   2.6327   1.0721   5.1364   1.3240   15.842   3.4784   22.587   2.9309 -6.744799 4.548548 
1 1 1  -12   10   29 o   81.812   1.3186   66.519   1.5116   76.278   3.3761   58.608   2.7371   87.184   1.9362   76.441   1.7904 10.74314 2.637115 
1 1 1  -12   10   30 o   60.065   1.2462   35.965   1.0504   29.857   1.9415   43.165   2.2886   54.544   1.7798   65.587   1.7447 -11.04330 2.492319 
1 1 1  -12   10   31 o   92.343   1.4072   84.892   1.8046   78.637   3.1857   93.066   4.1626   88.497   1.7999   96.188   2.1638 -7.690605 2.814492 
1 1 1  -12   10   32 o   94.514   1.3773   89.872   1.8355   88.987   3.8277   90.688   3.5267   94.042   2.0351   94.986   1.8564 -0.9440460 2.754603 
1 1 1  -12   10   33 o   22.211   2.7344   5.5978   0.7757   7.8059   1.4254   2.9614   1.7019   27.769   2.5665   16.652   4.8292 11.11713 5.468843 
1 1 1  -12   10   34 o   40.680   1.5574   16.706   0.8947   15.695   1.7172   17.805   1.8678   39.403   2.1791   41.958   2.2257 -2.555878 3.114877 
1 1 1  -12   10   35 o   15.019   2.5498   2.0905   0.6925   4.6817   1.4131  -0.3994   1.3578   21.312   3.3153   8.7272   3.8750 12.58463 5.099686 
1 1 1  -12   10   36 o   21.132   2.3250   4.6909   0.6722   5.5972   1.3855   3.8369   1.3056   23.335   2.9686   18.929   3.5790 4.405754 4.649962 
1 1 1  -12   10   37 o   37.921   1.6692   14.558   0.8884   12.282   1.6312   17.280   1.9507   34.695   2.3508   41.147   2.3705 -6.451622 3.338472 
1 1 1  -12   10   38 o   19.522   2.5543   4.0591   0.6869   4.9828   1.5022   3.2809   1.2657   21.762   3.4514   17.283   3.7663 4.479548 5.108541 
1 1 1  -12   10   39 o   42.457   1.7877   18.588   1.0662   15.615   2.0613   21.774   2.2088   38.874   2.6513   46.040   2.3987 -7.165852 3.575358 
1 1 1  -12   10   40 o   34.716   1.9728   12.592   0.9581   12.445   1.7633   12.767   2.0982   34.621   2.5466   34.811   3.0137 -0.1899071 3.945573 
1 1 1  -12   10   41 o   11.647   3.1818   1.2317   0.7358   0.9032   1.3363   1.6343   1.6374   10.638   4.2212   12.655   4.7620 -2.017070 6.363609 
1 1 1  -12   10   42 o   28.514   2.5139   8.9157   1.0126   9.5355   2.0644   8.3190   1.9876   29.529   3.4955   27.500   3.6138 2.028667 5.027737 
1 1 1  -12   10   43 o   15.476   4.3325   2.7033   1.3026   1.2749   2.0644   5.1456   3.5297   12.364   5.1176   18.589   6.9923 -6.224857 8.665048 
1 1 1  -12   11    1 o  311.426   3.7361   0.0000   0.0000  ?   ?   970.272   23.270  ?   ?   311.426   3.7361      ?      ? 
1 1 1  -12   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   11    3 o  500.620   4.2903  2509.04   30.374  2502.01   60.571  2516.11   60.927  499.918   6.0581  501.323   6.0766 -1.405304 8.580519 
1 1 1  -12   11    4 o   49.872   1.1747   25.006   0.8178   23.341   1.7572   26.456   1.5299   48.310   1.8187   51.434   1.4872 -3.123608 2.349318 
1 1 1  -12   11    5 o  314.346   3.1332  1000.10   12.726  942.200   32.993  1036.46   20.718  306.805   5.3769  321.886   3.2182 -15.08041 6.266386 
1 1 1  -12   11    6 o  327.911   3.4320  1079.66   14.223  1063.25   38.864  1089.14   22.432  325.869   5.9631  329.953   3.3992 -4.084015 6.863930 
1 1 1  -12   11    7 o  372.632   3.7764  1404.03   17.970  1336.32   47.711  1444.94   28.828  365.249   6.5313  380.015   3.7930 -14.76559 7.552792 
1 1 1  -12   11    8 f  393.244   4.1692  1531.65   19.847  1603.13   59.093  1495.51   29.884  399.900   7.3885  386.588   3.8651 13.31213 8.338394 
1 1 1  -12   11    9 o  339.017   2.9598  1150.38   14.190  1158.80   28.361  1141.95   28.401  340.259   4.1675  337.774   4.2041 2.485107 5.919665 
1 1 1  -12   11   10 o  290.442   2.7091  844.339   11.122  840.388   22.613  848.163   21.888  289.769   3.9019  291.115   3.7593 -1.346466 5.418250 
1 1 1  -12   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   11   12 o  220.940   2.7577  486.236   8.1414  476.209   13.551  501.328   20.395  218.145   3.1059  223.734   4.5579 -5.588898 5.515475 
1 1 1  -12   11   13 f  270.300   3.0316  717.146   10.466  676.693   16.346  789.147   29.095  260.019   3.1433  280.582   5.1847 -20.56293 6.063132 
1 1 1  -12   11   14 o  205.574   2.5579  421.636   7.3603  404.951   13.437  441.845   16.275  201.114   3.3406  210.033   3.8745 -8.918884 5.115804 
1 1 1  -12   11   15 o   85.310   1.2290   73.751   1.4552   88.974   2.8846   58.251   2.9368   94.313   1.5293   76.306   1.9244 18.00729 2.458022 
1 1 1  -12   11   16 o  272.636   3.0059  748.027   10.734  758.525   17.612  731.642   27.488  275.233   3.1994  270.040   5.0897 5.192566 6.011741 
1 1 1  -12   11   17 o  137.323   1.8617  189.671   3.2189  192.083   5.0657  185.469   8.8289  138.561   1.8280  136.086   3.2439 2.475586 3.723477 
1 1 1  -12   11   18 o  166.648   1.8072  277.989   4.2531  278.022   8.2545  277.954   8.7736  166.663   2.4764  166.632   2.6326 0.3030396E-01 3.614316 
1 1 1  -12   11   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   11   20 o   20.123   2.3553   4.1048   0.6557   3.7202   1.2472   4.5312   1.3824   18.978   3.4101   21.268   3.2499 -2.290562 4.710697 
1 1 1  -12   11   21 o  147.134   2.4856   0.0000   0.0000  ?   ?   216.736   7.3144  ?   ?   147.134   2.4856      ?      ? 
1 1 1  -12   11   22 o   17.854   2.3008   3.4346   0.5447   2.0244   1.1459   4.7124   1.0383   14.013   3.9304   21.695   2.3930 -7.682489 4.601616 
1 1 1  -12   11   23 o   98.797   1.7288   0.0000   0.0000  ?   ?    97.683   3.4161  ?   ?    98.797   1.7288      ?      ? 
1 1 1  -12   11   24 o  120.441   1.5757  142.110   2.6230  173.989   6.2699  119.181   4.5097  131.786   2.3788  109.096   2.0668 22.69009 3.151305 
1 1 1  -12   11   25 o   79.064   1.1901   62.312   1.3242   57.591   2.4637   67.799   2.8631   75.843   1.6242   82.284   1.7398 -6.440521 2.380110 
1 1 1  -12   11   26 o   72.116   1.2781   52.063   1.3011   53.152   2.7126   51.060   2.5006   72.836   1.8621   71.396   1.7512 1.440018 2.556198 
1 1 1  -12   11   27 o   26.389   1.6874   7.1326   0.6048   8.0056   1.0906   6.0457   1.3578   28.257   1.9297   24.522   2.7686 3.735369 3.374758 
1 1 1  -12   11   28 o   76.079   1.3585   57.923   1.4581   61.566   3.0812   54.651   2.7679   78.338   1.9666   73.819   1.8748 4.519722 2.717040 
1 1 1  -12   11   29 o   78.727   1.2590   62.169   1.4013   62.005   2.7617   62.337   2.8447   78.625   1.7563   78.829   1.8043 -0.2035065 2.517954 
1 1 1  -12   11   30 o  100.196   1.3787  100.956   1.9499   93.963   3.9045  107.932   3.8953   96.710   2.0187  103.682   1.8785 -6.971573 2.757490 
1 1 1  -12   11   31 o   56.899   1.3002   32.383   1.0166   31.543   1.7725   33.512   2.3839   56.071   1.5806   57.728   2.0648 -1.656616 2.600310 
1 1 1  -12   11   32 o   69.872   1.3101   48.529   1.2812   57.118   2.8815   41.653   2.3071   75.364   1.9117   64.380   1.7918 10.98393 2.620152 
1 1 1  -12   11   33 o   71.905   1.4353   52.140   1.4443   52.454   2.6726   51.769   3.1427   72.188   1.8512   71.621   2.1939 0.5675201 2.870570 
1 1 1  -12   11   34 o   46.554   1.4022   21.869   0.9230   21.246   1.8217   22.509   1.8708   45.881   1.9852   47.226   1.9807 -1.344604 2.804367 
1 1 1  -12   11   35 o   39.778   1.5483   16.029   0.8700   15.762   1.6865   16.312   1.7971   39.449   2.1376   40.106   2.2405 -0.6571198 3.096610 
1 1 1  -12   11   36 f   56.154   1.4279   31.972   1.1328   33.380   2.2548   30.551   2.2764   57.417   1.9636   54.891   2.0735 2.526279 2.855706 
1 1 1  -12   11   37 o   46.942   1.4416   22.364   0.9561   20.979   1.8586   23.833   1.9692   45.443   2.0449   48.440   2.0326 -2.997025 2.883232 
1 1 1  -12   11   38 o   26.692   2.5698   7.5673   0.9310   7.6923   1.6159   7.3974   2.1965   27.201   2.9702   26.183   4.1945 1.018089 5.139621 
1 1 1  -12   11   39 o   17.425   3.4541   3.5196   0.9300   4.5343   1.6742   2.2518   2.0920   20.091   4.2924   14.759   5.4128 5.332196 6.908169 
1 1 1  -12   11   40 f   10.723   3.2529  -0.2573   0.9633   1.4623   1.8831  -2.0582   1.9722   12.813   5.0341   8.6331   4.1211 4.180238 6.505805 
1 1 1  -12   11   41 o   39.703   1.9226   16.555   1.0765   18.315   2.2794   14.979   2.0398   41.686   2.7340   37.720   2.7039 3.966167 3.845229 
1 1 1  -12   11   42 o   30.306   2.2599   9.7727   0.9511   8.5279   1.6650   11.431   2.2180   28.258   2.9461   32.354   3.4277 -4.095966 4.519820 
1 1 1  -12   11   43 o   27.013   3.7666   9.4349   1.3871   6.7154   2.9092   11.913   2.6511   21.821   6.3092   32.204   4.1162 -10.38230 7.533181 
1 1 1  -12   12    1 o  356.978   3.1506  1273.63   15.887  1194.55   30.705  1358.41   32.923  345.510   4.4434  368.445   4.4678 -22.93475 6.301155 
1 1 1  -12   12    2 o  125.750   1.4448  158.065   2.5644  173.860   5.2869  143.189   4.9797  131.847   2.0049  119.653   2.0809 12.19411 2.889621 
1 1 1  -12   12    3 o  212.340   2.0641  451.413   6.1713  443.391   12.964  458.702   11.778  210.535   3.0788  214.146   2.7500 -3.611084 4.128129 
1 1 1  -12   12    4 o   70.748   1.1326   49.848   1.1288   44.347   2.1197   56.113   2.4146   66.591   1.5916   74.905   1.6118 -8.314407 2.265142 
1 1 1  -12   12    5 o  166.341   2.0637  280.478   4.7188  247.495   10.436  307.704   8.6139  157.288   3.3174  175.395   2.4556 -18.10747 4.127304 
1 1 1  -12   12    6 o  562.898   6.0916  3096.55   43.856  3500.94  122.573  2871.24   68.290  590.397   10.381  535.398   6.3775 54.99939 12.18313 
1 1 1  -12   12    7 o  360.466   3.6920  1310.31   17.100  1263.68   45.125  1338.76   27.534  355.158   6.3527  365.774   3.7638 -10.61581 7.384028 
1 1 1  -12   12    8 o   20.267   2.9575   4.7239   0.5769   2.9338   2.2641   5.3361   0.7741   17.436   5.6726   23.098   1.6758 -5.661959 5.914989 
1 1 1  -12   12    9 o  160.898   1.7734  253.729   3.9040  295.302   9.5601  225.033   6.5987  171.806   2.7822  149.991   2.1997 21.81560 3.546740 
1 1 1  -12   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   12   11 o  285.313   2.6451  814.235   10.635  826.687   22.459  803.036   20.201  287.370   3.9077  283.255   3.5660 4.115692 5.290222 
1 1 1  -12   12   12 o  309.090   3.3470  924.857   12.923  848.086   19.627  1072.83   37.832  291.084   3.3714  327.095   5.7830 -36.01117 6.693936 
1 1 1  -12   12   13 o  263.433   2.8600  682.200   9.6953  644.760   15.265  747.374   26.573  253.807   3.0072  273.060   4.8657 -19.25270 5.720006 
1 1 1  -12   12   14 o  263.211   2.8376  695.847   9.8077  702.243   16.113  685.897   25.064  264.862   3.0417  261.561   4.7913 3.300903 5.675272 
1 1 1  -12   12   15 o  103.284   1.5080  105.714   2.1736  134.670   4.8323   82.041   3.9506  116.017   2.0826   90.550   2.1814 25.46676 3.015913 
1 1 1  -12   12   16 o   84.308   1.4581   71.529   1.5844   72.797   2.5559   69.461   4.1687   85.308   1.4980   83.308   2.5020 2.000153 2.916160 
1 1 1  -12   12   17 o  114.959   1.5935  128.622   2.1904  121.544   3.2379  143.422   6.7707  110.229   1.4687  119.689   2.8285 -9.459404 3.187043 
1 1 1  -12   12   18 o   68.093   1.8362   0.0000   0.0000  ?   ?    46.390   2.5006  ?   ?    68.093   1.8362      ?      ? 
1 1 1  -12   12   19 o  105.761   2.5503   0.0000   0.0000  ?   ?   111.959   5.3944  ?   ?   105.761   2.5503      ?      ? 
1 1 1  -12   12   20 o  123.084   1.9330   0.0000   0.0000  ?   ?   151.597   4.7585  ?   ?   123.084   1.9330      ?      ? 
1 1 1  -12   12   21 o  241.085   3.5851  582.663   17.286  582.663   17.286  ?   ?   241.085   3.5851  ?   ?       ?      ? 
1 1 1  -12   12   22 o   87.420   1.9503   0.0000   0.0000  ?   ?    76.487   3.4099  ?   ?    87.420   1.9503      ?      ? 
1 1 1  -12   12   23 o   44.955   1.2516   19.607   0.7626   12.352   1.2933   30.032   1.8586   35.130   1.8408   54.780   1.6964 -19.64989 2.503229 
1 1 1  -12   12   24 o  170.615   2.3121  297.092   5.4384  343.542   10.282  244.940   11.545  185.099   2.7774  156.132   3.6971 28.96669 4.624099 
1 1 1  -12   12   25 o  120.310   2.0989   0.0000   0.0000  ?   ?   145.051   5.0504  ?   ?   120.310   2.0989      ?      ? 
1 1 1  -12   12   26 o   51.474   1.2014   26.512   0.8688   26.966   1.8708   26.118   1.6220   51.880   1.8031   51.068   1.5881 0.8112755 2.402718 
1 1 1  -12   12   27 o  159.642   1.9504  255.733   4.3668  263.200   9.5201  249.406   8.0671  161.730   2.9432  157.554   2.5601 4.175705 3.900852 
1 1 1  -12   12   28 o   33.643   1.3879   11.445   0.6525   12.678   1.2534   10.107   1.3609   35.559   1.7624   31.728   2.1446 3.830406 2.775875 
1 1 1  -12   12   29 f   95.183   2.0478   0.0000   0.0000  ?   ?    90.986   3.8984  ?   ?    95.183   2.0478      ?      ? 
1 1 1  -12   12   30 o   56.594   1.3522   32.060   1.0790   34.864   2.2948   29.571   2.0367   58.918   1.9474   54.270   1.8765 4.648071 2.704383 
1 1 1  -12   12   31 o   90.231   1.4018   81.648   1.7847   75.089   3.3946   88.919   3.7632   86.425   1.9639   94.038   2.0009 -7.613373 2.803640 
1 1 1  -12   12   32 o   27.842   2.0499   7.8566   0.8070   7.9841   1.6343   7.7322   1.5944   28.064   2.9118   27.621   2.8862 0.4429798 4.099799 
1 1 1  -12   12   33 o   48.357   1.5177   23.231   1.0198   30.536   2.3316   17.553   1.8125   55.013   2.1192   41.700   2.1732 13.31231 3.035428 
1 1 1  -12   12   34 o   68.977   1.4527   48.017   1.4049   47.395   2.6020   48.746   3.0536   68.543   1.8981   69.410   2.1997 -0.8668594 2.905361 
1 1 1  -12   12   35 o   72.451   1.4218   53.039   1.4544   54.826   3.0351   51.395   2.7924   73.600   2.0619   71.302   1.9582 2.298630 2.843575 
1 1 1  -12   12   36 o   31.254   1.8860   9.8646   0.8139   6.9458   1.4500   13.600   1.8555   26.020   2.7862   36.487   2.5427 -10.46641 3.772056 
1 1 1  -12   12   37 f   33.637   2.1756   11.651   1.0114   11.038   1.7756   12.463   2.3501   32.751   2.7108   34.522   3.4037 -1.771034 4.351260 
1 1 1  -12   12   38 o   47.808   1.6377   23.503   1.1018   21.406   2.2395   25.534   2.1688   45.630   2.4540   49.986   2.1694 -4.356094 3.275444 
1 1 1  -12   12   39 o   22.716   2.8449   5.6519   0.8835   5.6279   1.6343   5.6801   1.9231   22.997   3.5534   22.436   4.4437 0.5607891 5.689747 
1 1 1  -12   12   40 o   24.296   2.6442   6.3211   0.8843   5.7600   1.5268   7.0932   2.1012   23.250   3.2834   25.342   4.1458 -2.091820 5.288496 
1 1 1  -12   12   41 o   11.446   3.5030   0.4438   1.0392   0.1444   1.9722   0.7772   2.1965   10.808   4.7471   12.084   5.1527 -1.275795 7.006094 
1 1 1  -12   12   42 o   29.970   2.2531   9.6703   0.9510   9.0501   1.7818   10.380   2.0398   29.022   3.0696   30.917   3.2989 -1.894239 4.506117 
1 1 1  -12   12   43 o   12.358   4.0172  -0.1418   1.5940  -1.0476   2.9676   0.9093   3.4437   11.233   5.2627   13.483   6.0708 -2.249284 8.034345 
1 1 1  -12   13    1 o  322.539   2.9517  1035.33   13.375  1129.33   29.276  956.255   24.625  335.936   4.3574  309.142   3.9828 26.79446 5.903364 
1 1 1  -12   13    2 o  110.188   1.3213  121.234   2.0483  118.183   3.8400  124.723   4.3899  108.706   1.7662  111.671   1.9655 -2.965836 2.642524 
1 1 1  -12   13    3 o  563.897   5.7274  3198.38   43.809  3252.48   75.571  3123.76  104.233  569.823   6.6311  557.971   9.3404 11.85266 11.45486 
1 1 1  -12   13    4 o  235.816   2.2181  556.295   7.3970  559.948   14.893  552.689   14.696  236.585   3.1475  235.047   3.1263 1.537918 4.436256 
1 1 1  -12   13    5 o  305.898   3.4080  925.800   12.424  969.476   37.847  904.455   18.497  311.116   6.0825  300.680   3.0758 10.43607 6.815911 
1 1 1  -12   13    6 o   18.678   2.4981   4.0544   0.4805   2.4361   1.6097   4.7432   0.6851   15.578   4.7422   21.778   1.5728 -6.200025 4.996245 
1 1 1  -12   13    7 o  211.817   2.3548  445.996   6.2169  459.110   17.621  438.847   9.6061  214.175   4.1137  209.458   2.2931 4.716858 4.709631 
1 1 1  -12   13    8 o  394.962   3.8908  1577.87   19.710  1502.09   51.938  1624.22   31.764  387.082   6.7089  402.841   3.9426 -15.75867 7.781623 
1 1 1  -12   13    9 o  100.453   1.2806  101.016   1.7998   99.880   3.9168  101.981   3.3300   99.928   1.9598  100.977   1.6489 -1.049080 2.561195 
1 1 1  -12   13   10 o  112.187   1.3775  125.874   2.1740  126.185   4.6264  125.599   4.1011  112.316   2.0596  112.058   1.8299 0.2580948 2.755051 
1 1 1  -12   13   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   13   12 o   81.020   1.2410   63.608   1.2975   57.655   2.0275   74.189   3.6035   75.925   1.3352   86.115   2.0922 -10.19060 2.481976 
1 1 1  -12   13   13 o  292.460   3.1106  851.119   11.759  832.745   18.788  881.860   31.433  288.408   3.2572  296.512   5.3004 -8.103912 6.221252 
1 1 1  -12   13   14 o  247.021   2.7050  611.114   8.6111  610.753   13.806  611.711   22.886  247.022   2.7944  247.020   4.6325 0.2227783E-02 5.410058 
1 1 1  -12   13   15 o  174.577   1.9694  309.363   4.5630  327.094   7.7291  283.810   11.139  180.805   2.1374  168.349   3.3083 12.45589 3.938738 
1 1 1  -12   13   16 o  226.358   2.3733  507.895   6.8753  492.856   10.844  533.947   18.785  221.911   2.4434  230.805   4.0695 -8.894379 4.746673 
1 1 1  -12   13   17 o  104.030   1.5157  106.012   2.0273   99.456   3.1826  117.516   5.5849   99.708   1.5959  108.351   2.5772 -8.642166 3.031365 
1 1 1  -12   13   18 o   83.990   2.2476   0.0000   0.0000  ?   ?    70.595   3.7755  ?   ?    83.990   2.2476      ?      ? 
1 1 1  -12   13   19 o  126.185   2.0452  158.532   3.6272  174.339   7.9258  145.195   6.6877  131.945   3.0034  120.424   2.7767 11.52023 4.090341 
1 1 1  -12   13   20 o   97.023   1.3412   92.991   1.8178   79.949   3.2440  109.615   4.1349   89.387   1.8146  104.660   1.9754 -15.27264 2.682350 
1 1 1  -12   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   13   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   13   23 o  214.026   3.2037   0.0000   0.0000  ?   ?   459.442   13.713  ?   ?   214.026   3.2037      ?      ? 
1 1 1  -12   13   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   13   25 o  144.937   1.6701  210.468   3.4198  224.867   7.0533  196.915   6.6386  149.746   2.3551  140.128   2.3688 9.618118 3.340277 
1 1 1  -12   13   26 o   34.695   1.5222   11.403   0.7057   16.168   1.8954   8.5770   1.1244   40.138   2.3611   29.252   1.9218 10.88585 3.044409 
1 1 1  -12   13   27 o   61.136   1.8567   0.0000   0.0000  ?   ?    37.472   2.2702  ?   ?    61.136   1.8567      ?      ? 
1 1 1  -12   13   28 f   33.081   1.6504   11.128   0.7464   7.3943   1.4131   15.308   1.5821   27.110   2.6063   39.053   2.0255 -11.94339 3.300855 
1 1 1  -12   13   29 o   33.655   1.6107   11.482   0.7555   13.981   1.5360   9.0624   1.4868   37.306   2.0587   30.005   2.4777 7.300900 3.221339 
1 1 1  -12   13   30 o   69.625   1.3161   48.674   1.2861   48.688   2.4023   48.657   2.7679   69.656   1.7244   69.594   1.9886 0.6170654E-01 2.632111 
1 1 1  -12   13   31 o   47.217   1.3662   22.353   0.9090   19.652   1.7265   25.356   1.9200   44.210   1.9526   50.225   1.9114 -6.014286 2.732395 
1 1 1  -12   13   32 o   41.841   1.3922   17.829   0.8080   19.928   1.5237   15.458   1.7203   44.528   1.7109   39.154   2.1968 5.374195 2.784500 
1 1 1  -12   13   33 f   33.535   1.7556   11.284   0.7928   10.798   1.3271   12.005   1.9692   32.718   2.0281   34.351   2.8662 -1.632950 3.511164 
1 1 1  -12   13   34 o   67.007   1.3207   45.169   1.2480   50.015   2.6419   40.830   2.3654   70.401   1.8763   63.614   1.8592 6.786976 2.641462 
1 1 1  -12   13   35 o   35.896   1.6521   13.074   0.8297   12.878   1.5237   13.308   1.8217   35.648   2.1372   36.145   2.5200 -0.4972191 3.304227 
1 1 1  -12   13   36 o   30.875   2.1177   9.8974   0.9002   10.439   1.6251   9.2252   2.0183   31.957   2.5426   29.793   3.3872 2.163710 4.235302 
1 1 1  -12   13   37 o   21.917   2.7355   5.1771   0.8210   1.6497   1.4193   10.018   1.9476   12.806   4.4813   31.028   3.1385 -18.22272 5.471074 
1 1 1  -12   13   38 o   38.852   1.9219   15.271   1.0267   12.985   1.7449   18.540   2.4945   35.524   2.4560   42.180   2.9569 -6.656162 3.843868 
1 1 1  -12   13   39 o   44.422   1.7604   20.389   1.1059   20.029   2.1965   20.754   2.2272   44.024   2.4946   44.819   2.4846 -0.7954750 3.520889 
1 1 1  -12   13   40 o   19.692   3.4506   4.6216   0.9585   4.1902   2.0306   5.0074   1.8155   18.591   5.2379   20.792   4.4933 -2.201372 6.901156 
1 1 1  -12   13   41 o   39.612   1.7844   16.200   0.9624   15.268   1.6374   17.529   2.3347   38.484   2.1274   40.741   2.8653 -2.256920 3.568722 
1 1 1  -12   13   42 f   12.319   3.5231   1.1682   0.9869   2.1934   1.9722   0.1413   1.9753   13.939   5.2300   10.699   4.7218 3.239494 7.046175 
1 1 1  -12   14    1 o  217.664   2.0085  473.960   6.1814  488.712   12.445  459.402   12.282  221.030   2.8152  214.298   2.8656 6.731812 4.017056 
1 1 1  -12   14    2 f   56.045   1.0054   31.303   0.7943   28.299   1.4991   34.689   1.6896   53.195   1.4091   58.895   1.4344 -5.699986 2.010755 
1 1 1  -12   14    3 o  324.162   2.8860  1051.62   13.228  1079.60   26.607  1023.96   26.309  328.452   4.0503  319.871   4.1124 8.580841 5.772047 
1 1 1  -12   14    4 o  287.107   3.1399  813.315   11.911  880.779   30.990  771.197   19.347  296.589   5.2245  277.625   3.4845 18.96347 6.279845 
1 1 1  -12   14    5 o  164.133   2.2034  259.487   3.9674  294.970   13.849  245.241   5.5603  171.677   4.0333  156.589   1.7754 15.08791 4.406795 
1 1 1  -12   14    6 f  101.382   1.5095  106.644   1.8983   89.684   5.0596  116.828   3.0382   94.684   2.6718  108.081   1.4055 -13.39777 3.018971 
1 1 1  -12   14    7 o  248.571   2.8893  600.737   8.2668  667.868   26.914  570.977   11.932  258.233   5.2112  238.909   2.4971 19.32353 5.778551 
1 1 1  -12   14    8 o  189.549   2.4420  358.241   5.2997  363.092   16.890  356.023   7.7230  190.436   4.4345  188.662   2.0468 1.774292 4.884086 
1 1 1  -12   14    9 o  190.518   1.8909  363.915   5.0634  350.346   10.669  376.172   9.6369  187.125   2.8508  193.912   2.4849 -6.787003 3.781728 
1 1 1  -12   14   10 o  215.581   2.2181  463.105   6.6660  485.237   14.988  445.378   12.005  220.185   3.4036  210.976   2.8452 9.209579 4.436144 
1 1 1  -12   14   11 o  179.013   1.9497  319.378   4.8709  334.329   10.903  307.304   8.8043  182.775   2.9825  175.252   2.5119 7.522552 3.899364 
1 1 1  -12   14   12 o  174.051   2.0004  305.496   4.7670  319.749   8.4541  287.069   10.930  178.763   2.3646  169.339   3.2273 9.423935 4.000861 
1 1 1  -12   14   13 o  212.366   2.3280  443.365   6.3863  418.990   10.095  485.342   17.384  204.622   2.4666  220.110   3.9490 -15.48842 4.656089 
1 1 1  -12   14   14 o  245.746   2.6013  613.380   8.3653  643.885   13.882  567.128   21.049  253.632   2.7367  237.859   4.4248 15.77341 5.202692 
1 1 1  -12   14   15 o  111.868   1.6378  123.910   2.3072  120.508   3.5850  130.053   6.4727  109.757   1.6332  113.979   2.8394 -4.222359 3.275605 
1 1 1  -12   14   16 o   93.339   1.3431   87.897   1.6481   90.569   2.7310   83.832   4.1564   95.153   1.4351   91.525   2.2706 3.628090 2.686112 
1 1 1  -12   14   17 o  103.494   2.3642   0.0000   0.0000  ?   ?   107.200   4.8937  ?   ?   103.494   2.3642      ?      ? 
1 1 1  -12   14   18 o  144.199   1.9636  210.089   3.6903  216.674   6.0549  199.812   9.4495  147.154   2.0573  141.243   3.3451 5.911636 3.927139 
1 1 1  -12   14   19 o   39.359   1.3326   15.432   0.7378   18.011   1.5821   13.179   1.3824   42.427   1.8645   36.291   1.9046 6.135452 2.665272 
1 1 1  -12   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   14   21 o   55.584   1.2363   30.564   0.9598   27.003   1.7142   35.095   2.1811   51.949   1.6499   59.219   1.8416 -7.270065 2.472517 
1 1 1  -12   14   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   14   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   14   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   14   25 o   76.103   1.2104   57.904   1.2956   56.344   2.4238   59.695   2.7832   75.010   1.6156   77.196   1.8027 -2.185646 2.420757 
1 1 1  -12   14   26 o   36.958   1.4586   13.674   0.7611   14.558   1.5944   12.866   1.4561   38.098   2.0925   35.817   2.0327 2.280167 2.917250 
1 1 1  -12   14   27 o   55.938   1.2338   31.071   0.9676   27.006   1.7572   36.053   2.1535   51.908   1.6926   59.967   1.7955 -8.059189 2.467548 
1 1 1  -12   14   28 o   35.429   1.4377   12.593   0.7196   12.921   1.4868   12.285   1.3947   35.873   2.0724   34.985   1.9933 0.8886337 2.875388 
1 1 1  -12   14   29 o   31.948   1.6818   10.273   0.7542   12.239   1.5790   8.4756   1.4438   34.884   2.2632   29.012   2.4883 5.871607 3.363651 
1 1 1  -12   14   30 o  110.788   1.4867  123.377   2.3284  125.417   4.7524  121.418   4.5650  111.678   2.1277  109.897   2.0769 1.780807 2.973353 
1 1 1  -12   14   31 o   47.164   1.4959   22.364   0.9929   22.853   2.1197   21.934   1.8678   47.631   2.2251   46.697   1.9999 0.9345932 2.991764 
1 1 1  -12   14   32 o   87.894   1.4794   77.373   1.8048   82.354   4.1380   73.519   3.2010   90.318   2.2908   85.470   1.8726 4.847549 2.958770 
1 1 1  -12   14   33 o   12.718   3.3540   1.0403   0.8735   2.4299   1.7910  -0.2826   1.7050   15.357   5.0453   10.080   4.4206 5.276688 6.707943 
1 1 1  -12   14   34 o   72.629   1.3953   53.315   1.4331   53.437   2.8539   53.192   2.8785   72.717   1.9623   72.541   1.9840 0.1758423 2.790516 
1 1 1  -12   14   35 o   91.927   1.5028   85.402   1.9336   88.965   4.2670   82.449   3.5359   93.581   2.2799   90.274   1.9584 3.306747 3.005517 
1 1 1  -12   14   36 o   16.666   3.3819   2.9965   0.8061   2.4668   1.3394   3.7970   2.0244   15.007   4.2624   18.325   5.2517 -3.317995 6.763723 
1 1 1  -12   14   37 o   25.981   2.5731   7.1285   0.9451   6.8598   1.8586   7.4066   1.9231   25.480   3.6471   26.483   3.6308 -1.002390 5.146263 
1 1 1  -12   14   38 o   26.976   2.1986   7.6376   0.8293   6.1409   1.6067   9.2344   1.7142   24.149   3.3266   29.803   2.8758 -5.654491 4.397297 
1 1 1  -12   14   39 o   12.857   3.1769   1.6679   0.7222   0.9738   1.3332   2.4883   1.5759   10.918   4.2474   14.795   4.7256 -3.876827 6.353884 
1 1 1  -12   14   40 o   24.567   2.9012   6.7738   0.9761   5.6156   1.8985   7.9995   2.0091   22.032   4.4643   27.101   3.7066 -5.069294 5.802478 
1 1 1  -12   14   41 f   34.360   1.9617   12.409   0.9501   10.949   1.8125   14.018   1.9968   32.216   2.8130   36.504   2.7350 -4.288525 3.923472 
1 1 1  -12   14   42 o   44.228   2.6035   21.990   1.3467   22.831   2.0490   20.377   3.9291   46.891   2.1849   41.564   4.7265 5.327076 5.207100 
1 1 1  -12   15    1 o  275.025   2.4794  756.407   9.6378  782.158   19.799  731.983   18.779  279.582   3.5408  270.469   3.4716 9.112732 4.958771 
1 1 1  -12   15    2 o  175.467   1.7410  307.521   4.3052  298.721   8.1469  317.384   9.1300  172.811   2.3572  178.123   2.5628 -5.311722 3.482015 
1 1 1  -12   15    3 o  265.922   2.4088  707.635   9.0575  700.222   18.214  714.968   18.017  264.535   3.4426  267.310   3.3701 -2.774261 4.817599 
1 1 1  -12   15    4 o  367.594   3.5186  1372.10   16.747  1273.55   43.026  1434.91   27.421  356.519   6.0342  378.669   3.6207 -22.14944 7.037125 
1 1 1  -12   15    5 o  153.168   2.0664  228.125   4.1120  263.068   11.247  207.986   6.4819  162.139   3.4682  144.197   2.2476 17.94200 4.132797 
1 1 1  -12   15    6 o  335.678   3.6664  1115.39   15.917  1183.19   42.824  1075.28   25.332  343.584   6.2319  327.771   3.8642 15.81296 7.332729 
1 1 1  -12   15    7 o  129.358   1.7532  162.508   2.6372  181.361   8.4787  153.996   3.8277  134.629   3.1489  124.086   1.5424 10.54308 3.506358 
1 1 1  -12   15    8 o  379.439   3.9671  1462.04   19.195  1368.66   50.786  1518.78   30.858  369.368   6.8748  389.510   3.9612 -20.14240 7.934299 
1 1 1  -12   15    9 o  232.086   2.2995  535.224   7.3717  569.591   17.176  509.383   12.915  238.545   3.6001  225.626   2.8620 12.91930 4.599051 
1 1 1  -12   15   10 o  290.156   2.6916  842.109   10.972  855.791   23.624  830.244   20.487  292.332   4.0406  287.981   3.5570 4.350464 5.383176 
1 1 1  -12   15   11 f  159.570   1.7903  250.116   3.9111  287.275   9.5324  224.262   6.6324  169.424   2.8132  149.717   2.2150 19.70723 3.580537 
1 1 1  -12   15   12 o  293.030   2.9960  860.838   11.559  862.476   19.006  858.295   29.500  293.508   3.2378  292.552   5.0419 0.9554443 5.992007 
1 1 1  -12   15   13 o  126.706   1.5819  162.611   2.6955  172.053   4.6541  149.615   6.4051  131.145   1.7744  122.267   2.6193 8.877083 3.163745 
1 1 1  -12   15   14 o  143.441   1.7033  201.719   3.0381  191.828   4.6387  220.493   8.8043  138.477   1.6749  148.405   2.9663 -9.928299 3.406525 
1 1 1  -12   15   15 f  159.986   1.7690  255.466   3.7622  252.663   6.2362  259.728   9.4833  158.910   1.9622  161.062   2.9440 -2.151733 3.537947 
1 1 1  -12   15   16 o   28.832   1.5361   8.2419   0.6207   7.2868   1.1244   9.4187   1.3855   26.985   2.0833   30.678   2.2581 -3.692972 3.072284 
1 1 1  -12   15   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   15   18 f  226.395   4.5803   0.0000   0.0000  ?   ?   514.194   20.739  ?   ?   226.395   4.5803      ?      ? 
1 1 1  -12   15   19 o  174.383   2.2869  307.972   5.5548  357.362   10.850  256.162   11.382  188.899   2.8720  159.867   3.5598 29.03224 4.573862 
1 1 1  -12   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   15   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   15   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   15   23 o  179.349   3.0372  322.812   7.6451  388.347   16.315  265.027   14.386  196.466   4.1522  162.233   4.4338 34.23337 6.074495 
1 1 1  -12   15   24 o   87.324   1.3510   76.354   1.6620   86.882   3.4499   66.567   3.2072   93.134   1.8521   81.513   1.9673 11.62101 2.701922 
1 1 1  -12   15   25 o   74.825   1.3007   56.075   1.3726   62.687   2.8355   49.871   2.6604   79.102   1.7923   70.547   1.8855 8.555023 2.601418 
1 1 1  -12   15   26 o   63.350   1.1854   40.226   1.0614   42.093   2.1320   38.375   2.1135   64.816   1.6446   61.883   1.7077 2.932705 2.370859 
1 1 1  -12   15   27 f   52.089   1.1926   27.172   0.8773   28.038   1.8248   26.370   1.6896   52.884   1.7252   51.293   1.6470 1.591537 2.385190 
1 1 1  -12   15   28 o   39.033   1.4897   15.494   0.7928   10.101   1.4961   21.575   1.6865   31.694   2.3601   46.373   1.8185 -14.67830 2.979438 
1 1 1  -12   15   29 o   33.074   1.6547   10.934   0.7653   11.867   1.7142   10.181   1.3824   34.327   2.4969   31.821   2.1721 2.505276 3.309437 
1 1 1  -12   15   30 o   47.726   1.4098   22.926   0.9498   21.857   1.9292   23.962   1.8708   46.620   2.0691   48.832   1.9156 -2.212273 2.819684 
1 1 1  -12   15   31 o   16.905   3.1322   3.0804   0.7832   3.9567   1.4131   1.9907   1.7572   19.367   3.7832   14.444   4.9929 4.923013 6.264336 
1 1 1  -12   15   32 o   20.157   2.3559   4.2124   0.6550   3.7939   1.2933   4.6418   1.3271   18.965   3.5414   21.350   3.1080 -2.384995 4.711788 
1 1 1  -12   15   33 o   49.829   1.2854   25.018   0.8979   24.991   1.6681   25.049   1.9446   49.829   1.6738   49.829   1.9512 -0.3318787E-03 2.570809 
1 1 1  -12   15   34 o   24.082   2.2661   6.0281   0.7592   6.8567   1.4623   5.1333   1.5790   25.897   2.8232   22.267   3.5456 3.629875 4.532298 
1 1 1  -12   15   35 o   28.385   2.2196   8.2184   0.8735   7.5233   1.5329   9.1392   2.0306   27.086   2.8298   29.684   3.4204 -2.597847 4.439219 
1 1 1  -12   15   36 o   9.1338   2.8677  -0.5079   0.7373  -1.1919   1.3271   0.3471   1.6589   7.5269   3.5250   10.741   4.5243 -3.213710 5.735404 
1 1 1  -12   15   37 o   24.478   2.5864   6.1336   0.8422   4.1718   1.3947   9.1238   2.1258   19.577   3.6970   29.378   3.6180 -9.801220 5.172794 
1 1 1  -12   15   38 o   11.886   3.4422   0.7966   0.9350   0.2273   1.9384   1.3271   1.8063   11.135   4.7968   12.638   4.9382 -1.502872 6.884371 
1 1 1  -12   15   39 o   33.383   2.0974   11.741   0.9823   9.7874   1.9108   13.809   2.0214   30.420   3.1407   36.347   2.7806 -5.927584 4.194764 
1 1 1  -12   15   40 o   19.761   2.8459   4.5336   0.7773   5.9720   1.5084   3.0044   1.6036   23.619   3.1931   15.902   4.7117 7.716746 5.691708 
1 1 1  -12   15   41 o   30.090   2.2040   9.7098   0.9370   9.2221   1.8708   10.199   1.8770   29.282   3.1945   30.898   3.0374 -1.616188 4.407999 
1 1 1  -12   15   42 f   16.324   4.3331   3.2237   1.4417   4.2486   2.2733   1.4469   3.9414   17.973   5.6691   14.676   6.5549 3.296929 8.666293 
1 1 1  -12   16    1 o  118.812   1.2862  138.672   2.1189  165.022   4.9889  119.218   3.6833  128.447   1.9420  109.178   1.6868 19.26872 2.572328 
1 1 1  -12   16    2 o  188.364   1.7929  354.970   4.7754  360.914   9.5416  349.016   9.5601  189.943   2.5117  186.785   2.5591 3.158340 3.585768 
1 1 1  -12   16    3 o  210.704   2.0295  443.948   6.0443  457.061   12.396  431.468   11.796  213.738   2.8997  207.670   2.8402 6.068192 4.058942 
1 1 1  -12   16    4 o  206.229   2.1991  422.229   5.6781  437.327   16.011  413.933   8.7982  209.033   3.8298  203.425   2.1625 5.607239 4.398204 
1 1 1  -12   16    5 o  240.823   2.7522  579.932   7.9012  582.205   23.740  578.798   11.843  241.109   4.9232  240.537   2.4617 0.5719757 5.504308 
1 1 1  -12   16    6 o  108.606   1.6496  123.596   2.1615  100.639   5.9412  136.725   3.3976  100.290   2.9620  116.922   1.4530 -16.63133 3.299189 
1 1 1  -12   16    7 o  399.951   4.0656  1591.90   20.221  1642.78   57.542  1564.33   31.178  404.600   7.1109  395.302   3.9435 9.298157 8.131223 
1 1 1  -12   16    8 o   99.797   1.8017   98.324   1.9652  102.915   6.7215   96.427   2.7771  101.404   3.3142   98.190   1.4141 3.214523 3.603319 
1 1 1  -12   16    9 o   72.154   1.1716   52.658   1.1139   49.355   2.7802   54.866   1.8586   70.241   1.9790   74.066   1.2547 -3.825562 2.343220 
1 1 1  -12   16   10 f  151.982   2.0971   0.0000   0.0000  ?   ?   231.088   6.3744  ?   ?   151.982   2.0971      ?      ? 
1 1 1  -12   16   11 o  210.235   2.1400  441.555   6.3045  453.559   13.793  431.450   11.612  212.846   3.2402  207.624   2.7964 5.221832 4.280066 
1 1 1  -12   16   12 o  119.289   1.5879  142.066   2.6209  139.794   4.6541  144.995   5.9996  118.208   1.9686  120.370   2.4922 -2.162346 3.175878 
1 1 1  -12   16   13 o   83.425   1.2750   68.752   1.4869   84.240   3.3515   56.402   2.6726   91.763   1.8262   75.086   1.7797 16.67701 2.549978 
1 1 1  -12   16   14 o   34.935   1.2257   12.152   0.6018   11.320   1.1121   13.133   1.3117   33.639   1.6529   36.231   1.8102 -2.591667 2.451356 
1 1 1  -12   16   15 o  140.456   1.7842  195.808   3.4499  185.496   5.9904  209.811   8.1346  136.148   2.2000  144.764   2.8096 -8.615631 3.568447 
1 1 1  -12   16   16 o  143.917   2.9222   0.0000   0.0000  ?   ?   207.381   8.4111  ?   ?   143.917   2.9222      ?      ? 
1 1 1  -12   16   17 o  146.937   3.0169   0.0000   0.0000  ?   ?   216.186   8.8658  ?   ?   146.937   3.0169      ?      ? 
1 1 1  -12   16   18 o  137.739   2.0930  190.234   3.9774  191.831   7.0717  188.181   9.0900  138.426   2.5543  137.051   3.3163 1.375122 4.185981 
1 1 1  -12   16   19 o   38.703   1.4123   15.227   0.7557   17.765   1.4469   12.451   1.5821   42.137   1.7169   35.269   2.2429 6.868298 2.824580 
1 1 1  -12   16   20 o  270.656   3.2495  743.091   12.064  792.078   21.648  681.424   27.252  281.008   3.8519  260.304   5.2346 20.70370 6.499096 
1 1 1  -12   16   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   16   22 f  128.931   3.5395   0.0000   0.0000  ?   ?   166.859   9.1269  ?   ?   128.931   3.5395      ?      ? 
1 1 1  -12   16   23 o  172.409   4.3013   0.0000   0.0000  ?   ?   299.504   14.832  ?   ?   172.409   4.3013      ?      ? 
1 1 1  -12   16   24 o  122.713   2.0328  150.903   4.9889  150.903   4.9889  ?   ?   122.713   2.0328  ?   ?       ?      ? 
1 1 1  -12   16   25 o   55.969   1.3500   31.312   1.0614   37.251   2.2579   26.044   2.0029   60.967   1.8518   50.971   1.9648 9.995975 2.699908 
1 1 1  -12   16   26 o  110.267   2.1327  121.998   4.7032  121.998   4.7032  ?   ?   110.267   2.1327  ?   ?       ?      ? 
1 1 1  -12   16   27 o   40.576   1.3577   16.534   0.7780   15.492   1.5544   17.578   1.5575   39.291   1.9781   41.861   1.8603 -2.570057 2.715426 
1 1 1  -12   16   28 o  127.941   1.5899  164.060   2.8684  177.417   6.0979  152.196   5.4159  132.829   2.2954  123.053   2.2006 9.775452 3.179895 
1 1 1  -12   16   29 o   30.722   1.5907   9.5334   0.6793   9.8918   1.2442   9.1023   1.4961   31.380   1.9824   30.063   2.4882 1.317265 3.181353 
1 1 1  -12   16   30 o   77.127   1.2674   59.937   1.3755   67.142   2.7617   52.789   2.7402   81.778   1.6886   72.476   1.8904 9.301735 2.534755 
1 1 1  -12   16   31 o   55.674   1.3594   31.252   1.0600   32.072   1.9814   30.308   2.2794   56.489   1.7538   54.859   2.0775 1.630455 2.718829 
1 1 1  -12   16   32 o   76.979   1.4821   59.941   1.6058   52.682   3.1857   67.320   3.2379   72.231   2.2052   81.728   1.9809 -9.496880 2.964265 
1 1 1  -12   16   33 o   28.819   2.0079   8.4461   0.8164   7.8029   1.5514   9.1607   1.7234   27.671   2.8033   29.967   2.8755 -2.296396 4.015803 
1 1 1  -12   16   34 o   45.405   1.6124   20.818   1.0285   24.748   2.2149   17.412   1.9200   49.397   2.2420   41.414   2.3181 7.983139 3.224887 
1 1 1  -12   16   35 o   69.537   1.5239   49.208   1.4928   52.043   2.9123   46.227   3.0628   71.654   2.0322   67.419   2.2714 4.234818 3.047813 
1 1 1  -12   16   36 o   28.303   2.5584   8.4542   1.0135   9.0317   1.9292   7.8152   2.1350   29.448   3.2756   27.157   3.9310 2.291878 5.116830 
1 1 1  -12   16   37 o   13.757   3.2517   1.9605   0.7584   2.7709   1.6128   1.2411   1.4316   15.691   4.7408   11.823   4.4519 3.867398 6.503442 
1 1 1  -12   16   38 o   38.609   1.6815   15.199   0.9070   14.005   1.6312   16.693   2.0429   36.988   2.2051   40.230   2.5390 -3.242237 3.362902 
1 1 1  -12   16   39 o   17.756   3.3673   3.7105   0.8847   4.7309   1.7756   2.6972   1.7633   20.235   4.5048   15.276   5.0062 4.959314 6.734634 
1 1 1  -12   16   40 o   29.347   2.3019   9.3187   0.9411   9.9103   1.7633   8.6415   2.0183   30.576   2.8835   28.118   3.5890 2.458158 4.603852 
1 1 1  -12   16   41 o   37.249   2.0192   14.808   1.0524   12.128   2.0582   17.612   2.1535   33.621   3.0610   40.876   2.6341 -7.255898 4.038342 
1 1 1  -12   16   42 o   36.018   4.0458   16.574   2.0044   13.981   3.7355   19.578   4.3254   32.609   5.9484   39.426   5.4854 -6.817371 8.091546 
1 1 1  -12   17    1 o  154.925   1.5576  239.952   3.4107  248.365   7.0011  231.960   6.6509  157.571   2.2216  152.279   2.1838 5.291855 3.115155 
1 1 1  -12   17    2 o  218.445   2.0350  474.002   6.2110  440.534   11.182  515.819   13.971  209.842   2.6644  227.048   3.0768 -17.20663 4.070074 
1 1 1  -12   17    3 o   17.225   2.7916   2.5602   0.3545   3.8062   2.1658   2.3163   0.4239   19.232   5.4066   15.218   1.3928 4.013201 5.583114 
1 1 1  -12   17    4 o   98.319   1.4312   89.649   1.7279  121.473   5.4159   74.739   2.5375  110.193   2.4575   86.445   1.4677 23.74733 2.862392 
1 1 1  -12   17    5 o   77.273   1.3210   59.564   1.2023   60.199   3.6833   59.256   1.7848   77.573   2.3741   76.974   1.1594 0.5985565 2.642071 
1 1 1  -12   17    6 o  149.654   1.9694  227.515   3.4973  214.014   10.356  234.400   5.2808  146.224   3.5410  153.084   1.7248 -6.860153 3.938764 
1 1 1  -12   17    7 f  308.846   3.3330  965.494   12.828  921.123   35.466  990.636   20.097  303.078   5.8510  314.613   3.1939 -11.53485 6.665980 
1 1 1  -12   17    8 o  229.411   2.4743  535.358   7.2745  493.458   18.985  561.386   11.793  221.954   4.2768  236.869   2.4894 -14.91496 4.948546 
1 1 1  -12   17    9 o  113.497   1.3511  128.846   2.1409  129.061   4.7217  128.668   3.9168  113.580   2.0786  113.414   1.7268 0.1653900 2.702249 
1 1 1  -12   17   10 o  181.150   1.8776  326.838   4.7632  347.756   10.549  309.617   8.6845  186.400   2.8297  175.900   2.4686 10.49951 3.755180 
1 1 1  -12   17   11 o   96.957   1.2354   94.021   1.6895   94.473   3.5328   93.607   3.2379   97.179   1.8177   96.735   1.6736 0.4437408 2.470803 
1 1 1  -12   17   12 o  130.565   1.6170  170.205   2.8094  168.705   4.6664  172.474   7.0595  129.860   1.7967  131.270   2.6889 -1.409821 3.233929 
1 1 1  -12   17   13 o  385.771   3.8932  1507.19   19.718  1554.20   32.643  1435.47   49.800  393.776   4.1449  377.766   6.5914 16.00958 7.786305 
1 1 1  -12   17   14 o   77.026   1.3709   56.542   1.3840   47.386   2.1688   72.690   3.8246   68.825   1.5756   85.227   2.2438 -16.40223 2.741749 
1 1 1  -12   17   15 o  129.755   1.6431  172.421   2.8044  187.939   4.7555  150.116   6.8352  137.060   1.7348  122.450   2.7910 14.60960 3.286234 
1 1 1  -12   17   16 o  228.341   2.5721  523.921   7.7603  529.766   12.856  515.020   19.578  230.040   2.7944  226.643   4.3191 3.397018 5.144225 
1 1 1  -12   17   17 o  183.106   3.6675   0.0000   0.0000  ?   ?   335.984   13.431  ?   ?   183.106   3.6675      ?      ? 
1 1 1  -12   17   18 o  176.046   2.1712  316.502   4.8787  334.780   7.9042  287.029   12.746  182.892   2.1609  169.201   3.7665 13.69162 4.342314 
1 1 1  -12   17   19 o  269.380   3.2103  728.127   12.088  906.430   25.725  570.074   22.803  300.532   4.2799  238.229   4.7860 62.30275 6.420568 
1 1 1  -12   17   20 o  222.469   2.7802  499.369   8.4883  516.704   15.062  476.986   19.449  227.029   3.3172  217.910   4.4626 9.119034 5.560438 
1 1 1  -12   17   21 o   45.756   1.7893   20.954   1.6374   20.954   1.6374  ?   ?    45.756   1.7893  ?   ?       ?      ? 
1 1 1  -12   17   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   17   23 o   42.387   1.7829   17.993   1.5114   17.993   1.5114  ?   ?    42.387   1.7829  ?   ?       ?      ? 
1 1 1  -12   17   24 o   9.9969   2.7731   0.3879   0.5801  -0.2857   1.0045   1.3087   1.3732   7.6708   3.3784   12.323   4.3984 -4.652240 5.546117 
1 1 1  -12   17   25 o  116.218   1.4805  134.947   2.4242  152.070   5.1732  119.848   4.5619  123.127   2.1008  109.309   2.0867 13.81807 2.961022 
1 1 1  -12   17   26 o   86.752   1.3859   75.492   1.6961   83.647   3.4836   67.753   3.3055   91.326   1.9073   82.179   2.0111 9.146866 2.771701 
1 1 1  -12   17   27 o  106.572   1.3866  114.180   2.0840  119.568   4.0735  108.537   4.2670  109.169   1.8657  103.976   2.0519 5.193398 2.773290 
1 1 1  -12   17   28 o   55.033   1.2986   30.270   1.0055   25.995   1.8862   35.150   2.1535   50.888   1.8533   59.178   1.8195 -8.289894 2.597175 
1 1 1  -12   17   29 o   87.658   1.3142   76.638   1.6173   85.205   3.5635   69.519   2.9614   92.097   1.9346   83.218   1.7793 8.878983 2.628455 
1 1 1  -12   17   30 o   7.5567   2.5285  -1.6370   0.7144  -1.9999   1.5114  -1.3117   1.3548   7.5044   3.5884   7.6090   3.5631 -0.1045966 5.056901 
1 1 1  -12   17   31 o   43.161   1.7134   18.240   1.0008   11.376   1.6957   28.127   2.4422   33.538   2.5281   52.785   2.3134 -19.24682 3.426836 
1 1 1  -12   17   32 o   27.345   2.4449   8.3859   0.8031   13.237   1.6343   3.6987   1.5790   36.184   2.2583   18.507   4.3372 17.67697 4.889895 
1 1 1  -12   17   33 o   45.437   1.5273   20.994   0.9746   22.834   1.8954   19.046   2.0060   47.537   1.9936   43.338   2.3144 4.199356 3.054661 
1 1 1  -12   17   34 o   43.278   1.4293   18.943   0.8737   19.369   1.8094   18.546   1.6896   43.735   2.0686   42.820   1.9729 0.9155197 2.858565 
1 1 1  -12   17   35 o   46.388   1.6553   21.802   1.0594   20.991   1.8586   22.877   2.4637   45.492   2.0427   47.284   2.6052 -1.791931 3.310587 
1 1 1  -12   17   36 o   41.686   1.7551   17.974   0.9809   18.736   1.6804   16.905   2.3562   42.951   1.9562   40.420   2.9147 2.530407 3.510244 
1 1 1  -12   17   37 o   44.071   1.6393   20.042   1.0064   21.363   1.8801   18.521   2.1658   45.761   2.0542   42.380   2.5551 3.380531 3.278509 
1 1 1  -12   17   38 o   11.849   3.0836   0.1877   0.8184   3.2840   1.9108  -2.1320   1.4316   16.779   5.1786   6.9193   3.3492 9.859499 6.167287 
1 1 1  -12   17   39 o   20.378   3.2223   4.8199   0.9064   4.3039   1.7664   5.3637   1.8616   19.175   4.6478   21.581   4.4644 -2.406157 6.444667 
1 1 1  -12   17   40 o   30.840   2.1457   10.386   0.8932   7.3697   1.8401   13.231   1.7357   26.036   3.5338   35.645   2.4347 -9.608465 4.291337 
1 1 1  -12   17   41 o   11.849   3.1523   1.1948   0.7712   2.4084   1.5882   0.0492   1.4991   14.251   4.7511   9.4471   4.1441 4.803746 6.304507 
1 1 1  -12   17   42 o   10.002   3.4373  -3.8063   1.5815  -1.7203   2.7525  -6.6232   3.7171   10.365   4.9181   9.6397   4.8033 0.7252159 6.874538 
1 1 1  -12   18    1 o  200.919   1.8589  401.105   5.2416  364.649   9.5816  445.135   11.572  190.914   2.5094  210.925   2.7432 -20.01047 3.717827 
1 1 1  -12   18    2 o  185.331   1.7551  343.704   4.5986  350.085   9.1361  337.238   9.2590  187.065   2.4420  183.598   2.5215 3.467087 3.510184 
1 1 1  -12   18    3 o  114.184   1.6960  130.656   2.1913  129.859   7.0502  131.015   3.1795  113.915   3.0945  114.453   1.3890 -0.5380707 3.391947 
1 1 1  -12   18    4 o   90.472   1.4498   80.407   1.6965   87.988   4.6080   75.989   2.6849   93.780   2.4568   87.164   1.5402 6.616478 2.899658 
1 1 1  -12   18    5 o  104.980   1.6508  110.183   2.3151  110.638   5.7539  109.876   3.8738  105.152   2.7360  104.807   1.8481 0.3451920 3.301634 
1 1 1  -12   18    6 o  227.088   2.5765  528.825   7.4821  467.168   19.304  567.846   12.217  215.949   4.4697  238.226   2.5642 -22.27643 5.152981 
1 1 1  -12   18    7 o   75.051   1.6023   51.317   1.2136   67.956   4.9029   45.843   1.6128   82.400   2.9751   67.703   1.1911 14.69666 3.204644 
1 1 1  -12   18    8 o  211.354   2.7494  438.021   6.8126  474.707   21.461  420.959   9.9809  217.598   4.9313  205.109   2.4331 12.48956 5.498899 
1 1 1  -12   18    9 o  159.563   1.7241  255.113   3.8793  229.475   7.6646  281.389   7.8551  151.430   2.5307  167.695   2.3421 -16.26491 3.448189 
1 1 1  -12   18   10 f  247.281   2.4258  612.355   8.4825  605.862   17.010  618.814   16.921  245.971   3.4577  248.591   3.4033 -2.620590 4.851576 
1 1 1  -12   18   11 o  179.346   1.7816  321.590   4.5144  335.269   9.3481  308.816   8.7306  183.029   2.5537  175.664   2.4850 7.365112 3.563270 
1 1 1  -12   18   12 o  139.972   1.7014  194.749   3.0403  191.023   4.7985  201.191   8.2975  138.183   1.7363  141.760   2.9266 -3.577332 3.402867 
1 1 1  -12   18   13 o   96.938   1.4033   94.634   1.8193   97.278   3.0812   90.824   4.4421   98.612   1.5623   95.264   2.3315 3.348022 2.806507 
1 1 1  -12   18   14 o  163.045   1.9446  267.992   4.1246  274.173   6.7338  258.223   10.644  165.530   2.0340  160.560   3.3148 4.969986 3.889103 
1 1 1  -12   18   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   18   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   18   17 o  115.660   1.6357  134.424   2.5210  136.590   4.2301  131.230   6.2392  116.838   1.8103  114.481   2.7250 2.357132 3.271489 
1 1 1  -12   18   18 o   97.618   1.5673   94.928   2.1251   91.352   3.7878   99.499   4.8415   95.543   1.9822   99.693   2.4282 -4.150734 3.134543 
1 1 1  -12   18   19 o   52.177   1.2787   27.170   0.9257   26.604   1.6527   27.891   2.1043   51.565   1.6026   52.790   1.9931 -1.224972 2.557493 
1 1 1  -12   18   20 o  100.610   1.5954  100.324   2.2325  131.641   4.9951   75.015   4.0366  114.667   2.1781   86.552   2.3319 28.11458 3.190880 
1 1 1  -12   18   21 o   52.516   1.3659   27.770   0.9807   28.723   1.7265   26.517   2.2702   53.573   1.6113   51.458   2.2059 2.115452 2.731715 
1 1 1  -12   18   22 o   27.741   2.4251   0.0000   0.0000  ?   ?    7.7138   1.3455  ?   ?    27.741   2.4251      ?      ? 
1 1 1  -12   18   23 o   70.978   1.1534   50.294   1.1539   56.731   2.4422   44.529   2.1873   75.270   1.6223   66.685   1.6400 8.585274 2.306836 
1 1 1  -12   18   24 o  107.651   1.4488  116.313   2.1999  127.998   4.4605  104.942   4.3407  113.002   1.9737  102.301   2.1215 10.70086 2.897634 
1 1 1  -12   18   25 o  127.218   1.5953  162.565   2.8669  170.782   5.7201  154.309   5.7477  130.456   2.1923  123.980   2.3180 6.476196 3.190520 
1 1 1  -12   18   26 o  113.101   1.4238  127.153   2.2487  115.437   4.0243  141.991   5.0964  107.279   1.8756  118.924   2.1427 -11.64582 2.847684 
1 1 1  -12   18   27 f   9.4158   2.8152   0.1061   0.6197   0.3318   1.0138  -0.2488   1.5944   8.9353   3.6254   9.8962   4.3077 -0.9609795 5.630300 
1 1 1  -12   18   28 o   67.551   2.0328   0.0000   0.0000  ?   ?    45.846   2.7464  ?   ?    67.551   2.0328      ?      ? 
1 1 1  -12   18   29 o   60.783   1.3249   36.672   1.1234   32.465   1.9968   42.083   2.5682   56.862   1.7558   64.704   1.9846 -7.841244 2.649806 
1 1 1  -12   18   30 o   8.7824   2.6161  -0.3561   0.5882   0.9492   1.3363  -1.3824   1.0506   11.283   4.2862   6.2818   3.0009 5.001148 5.232283 
1 1 1  -12   18   31 o   92.199   1.4191   85.522   1.8399   83.592   3.4437   87.736   3.9506   91.123   1.8896   93.275   2.1177 -2.151794 2.838176 
1 1 1  -12   18   32 o   19.220   3.1389   3.9876   0.9253   1.5237   1.8708   6.3990   1.8309   13.526   5.0901   24.913   3.6746 -11.38679 6.277898 
1 1 1  -12   18   33 o   15.844   3.4491   2.6977   0.8491   2.9860   1.7326   2.4207   1.6650   16.557   4.8956   15.132   4.8598 1.424476 6.898115 
1 1 1  -12   18   34 o   46.376   1.5315   21.859   0.9998   21.046   2.0859   22.607   1.9200   45.507   2.2919   47.245   2.0320 -1.738152 3.062920 
1 1 1  -12   18   35 o   30.682   2.2607   9.7550   0.9713   11.867   2.0459   7.8459   1.8493   33.903   3.0174   27.461   3.3672 6.441879 4.521389 
1 1 1  -12   18   36 o   17.862   3.5920   3.6154   0.9326   3.3423   1.6343   3.9782   2.1719   17.199   4.6428   18.525   5.4823 -1.325760 7.184093 
1 1 1  -12   18   37 o   41.861   1.9158   18.158   1.1320   16.859   2.2579   19.464   2.2702   40.309   2.8007   43.413   2.6147 -3.103584 3.831535 
1 1 1  -12   18   38 o   28.150   2.2063   8.3649   0.8743   9.4986   1.7910   7.2837   1.7080   30.081   2.9769   26.219   3.2572 3.861799 4.412661 
1 1 1  -12   18   39 o   30.754   2.1826   10.037   0.9277   7.1823   1.7326   13.326   1.9968   25.888   3.3464   35.620   2.8029 -9.732504 4.365177 
1 1 1  -12   18   40 o   37.033   1.9607   14.433   1.0266   13.953   2.0244   14.927   2.0828   36.403   2.7806   37.662   2.7651 -1.259430 3.921428 
1 1 1  -12   18   41 o   14.061   3.4368   2.0530   0.9202   0.3809   1.7725   3.8584   1.9139   10.580   4.5727   17.542   5.1321 -6.961850 6.873677 
1 1 1  -12   19    1 f  220.615   1.9426  483.398   5.9855  448.539   10.758  527.115   13.492  211.728   2.5406  229.503   2.9394 -17.77542 3.885197 
1 1 1  -12   19    2 o  243.200   3.3360   0.0000   0.0000  ?   ?   592.042   16.226  ?   ?   243.200   3.3360      ?      ? 
1 1 1  -12   19    3 o  175.774   2.3023  312.534   5.4272  291.523   13.041  327.512   9.2959  170.628   3.8214  180.919   2.5691 -10.29063 4.604652 
1 1 1  -12   19    4 o   53.316   1.2598   29.304   0.7640   26.143   2.3562   30.821   1.1305   51.117   2.3047   55.514   1.0182 -4.397072 2.519621 
1 1 1  -12   19    5 o  160.919   2.1408  254.333   4.5852  283.613   11.855  235.865   7.4772  168.305   3.5218  153.534   2.4350 14.77106 4.281675 
1 1 1  -12   19    6 o  253.604   2.9131  651.176   9.0454  621.868   25.706  667.087   13.956  249.026   5.1614  258.182   2.7028 -9.155548 5.826231 
1 1 1  -12   19    7 o  220.155   2.5797  486.826   7.0474  480.476   19.839  490.325   10.930  218.952   4.5304  221.359   2.4689 -2.407257 5.159485 
1 1 1  -12   19    8 o  136.888   1.7464  192.187   3.1487  165.280   7.6186  211.141   5.3668  128.497   2.9645  145.279   1.8471 -16.78197 3.492825 
1 1 1  -12   19    9 o  103.256   1.7464   0.0000   0.0000  ?   ?   106.657   3.6065  ?   ?   103.256   1.7464      ?      ? 
1 1 1  -12   19   10 o  233.559   2.2984  546.114   7.5901  529.772   14.967  562.928   15.400  230.014   3.2534  237.103   3.2475 -7.089127 4.596872 
1 1 1  -12   19   11 o   86.943   1.2278   75.407   1.5027   79.457   3.2287   71.882   2.8109   89.119   1.8114   84.767   1.6580 4.351730 2.455655 
1 1 1  -12   19   12 o  148.746   1.7615  219.298   3.4290  212.112   5.5357  230.993   9.0102  145.603   1.9010  151.889   2.9660 -6.285812 3.522935 
1 1 1  -12   19   13 o   59.159   1.1177   35.736   0.9045   41.254   1.6773   29.279   1.9630   64.221   1.3059   54.097   1.8143 10.12407 2.235442 
1 1 1  -12   19   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   19   15 o   39.336   2.3858   0.0000   0.0000  ?   ?    15.486   1.8770  ?   ?    39.336   2.3858      ?      ? 
1 1 1  -12   19   16 o   82.263   1.2816   68.795   1.4348   75.347   2.5651   60.478   3.2563   86.787   1.4778   77.739   2.0944 9.047348 2.563280 
1 1 1  -12   19   17 o   76.138   1.2842   56.978   1.3085   52.832   2.1504   63.421   3.3423   72.671   1.4795   79.605   2.0993 -6.933937 2.568311 
1 1 1  -12   19   18 o   81.578   1.3292   67.278   1.4790   71.298   2.6173   62.054   3.4007   84.418   1.5502   78.738   2.1595 5.679886 2.658318 
1 1 1  -12   19   19 o   72.212   1.1863   53.012   1.1748   59.078   2.1504   45.708   2.5897   76.845   1.3992   67.579   1.9160 9.265350 2.372541 
1 1 1  -12   19   20 o  111.697   1.5540  126.205   2.3270  132.013   3.9813  118.035   5.6003  114.849   1.7333  108.544   2.5797 6.304901 3.107915 
1 1 1  -12   19   21 o   38.112   2.1520   14.643   1.1319   15.160   2.0337   13.993   2.5528   38.891   2.6145   37.334   3.4190 1.557846 4.304076 
1 1 1  -12   19   22 o  104.831   1.6985  110.706   2.5006  125.061   4.9828   96.246   5.0196  111.704   2.2304   97.958   2.5621 13.74575 3.396922 
1 1 1  -12   19   23 f   44.666   1.2182   19.860   0.7653   22.481   1.6650   17.630   1.4162   47.375   1.7573   41.956   1.6877 5.418495 2.436470 
1 1 1  -12   19   24 o   87.589   1.7799   76.886   3.1181   76.886   3.1181  ?   ?    87.589   1.7799  ?   ?       ?      ? 
1 1 1  -12   19   25 o   77.284   1.2996   59.896   1.4198   59.096   2.8723   60.678   2.8078   76.770   1.8707   77.798   1.8045 -1.028145 2.599238 
1 1 1  -12   19   26 o   67.422   1.2441   45.542   1.1828   44.615   2.2518   46.568   2.4914   66.707   1.6878   68.137   1.8282 -1.429665 2.488182 
1 1 1  -12   19   27 o   77.552   1.3458   60.348   1.4752   58.694   2.8785   62.088   3.0259   76.465   1.8822   78.638   1.9239 -2.173378 2.691514 
1 1 1  -12   19   28 o  106.670   1.4836  114.632   2.2239  118.877   4.2363  109.941   4.6817  108.791   1.9470  104.549   2.2390 4.242897 2.967138 
1 1 1  -12   19   29 o   57.473   1.4372   33.177   1.1646   29.335   2.2364   37.352   2.4299   53.999   2.0708   60.947   1.9935 -6.947807 2.874407 
1 1 1  -12   19   30 o   25.871   2.0643   6.7057   0.7435   5.9996   1.3148   7.6247   1.7111   24.348   2.7000   27.393   3.1232 -3.045187 4.128519 
1 1 1  -12   19   31 o   44.843   1.4718   20.010   0.9153   17.947   1.6005   22.767   2.1381   42.212   1.8958   47.474   2.2519 -5.262302 2.943615 
1 1 1  -12   19   32 f   22.796   2.5833   5.8002   0.7371   7.3359   1.3056   3.8093   1.6927   26.895   2.4272   18.696   4.5610 8.198536 5.166610 
1 1 1  -12   19   33 o   67.836   1.5144   46.374   1.4430   50.304   3.1580   43.066   2.6573   70.427   2.2420   65.244   2.0364 5.183228 3.028805 
1 1 1  -12   19   34 o   44.496   1.5097   20.134   0.9451   22.951   1.9261   17.421   1.8555   47.591   2.0236   41.402   2.2408 6.189091 3.019337 
1 1 1  -12   19   35 o   49.266   1.4863   24.645   1.0289   20.573   1.9599   29.144   2.1658   44.958   2.1798   53.575   2.0212 -8.617447 2.972672 
1 1 1  -12   19   36 o   54.701   1.4451   30.525   1.1141   31.764   2.1627   29.209   2.2979   55.900   1.9344   53.503   2.1474 2.397068 2.890220 
1 1 1  -12   19   37 o   44.243   1.6047   20.077   1.0021   18.976   2.0244   21.157   1.9845   43.000   2.3540   45.487   2.1814 -2.486340 3.209342 
1 1 1  -12   19   38 o   23.916   2.4306   6.1269   0.8186   6.8137   1.6527   5.4528   1.6220   25.323   3.2633   22.509   3.6030 2.814259 4.861137 
1 1 1  -12   19   39 o   26.003   2.7257   7.4864   0.9514   10.245   2.0920   5.1855   1.7449   30.801   3.3960   21.205   4.2643 9.596292 5.451396 
1 1 1  -12   19   40 o   28.839   3.0625   9.7545   1.1423   11.449   2.0797   7.6892   2.5344   32.640   3.1858   25.037   5.2313 7.602928 6.125059 
1 1 1  -12   19   41 o   28.617   4.4225   10.897   1.7155   10.638   2.9491   11.256   4.1011   29.762   4.9546   27.473   7.3270 2.288782 8.844934 
1 1 1  -12   20    1 o  205.932   1.9052  424.486   5.5401  421.693   11.419  427.118   10.761  205.269   2.7814  206.595   2.6044 -1.326431 3.810390 
1 1 1  -12   20    2 o  191.333   2.2511  360.355   4.9902  383.662   15.891  349.685   7.2745  195.704   4.0601  186.962   1.9454 8.742401 4.502102 
1 1 1  -12   20    3 o  174.477   2.0569  311.734   4.3664  282.323   12.306  327.908   6.7676  167.905   3.6647  181.049   1.8690 -13.14366 4.113777 
1 1 1  -12   20    4 o   70.581   1.2935   51.809   0.9498   45.456   3.2655   54.414   1.3394   67.400   2.4225   73.763   0.9079 -6.362823 2.587049 
1 1 1  -12   20    5 o  226.708   2.6681  512.368   7.1322  521.803   21.860  507.798   10.586  228.141   4.7910  225.275   2.3496 2.865570 5.336112 
1 1 1  -12   20    6 o  269.043   2.8979  721.540   9.6983  737.971   27.510  712.593   14.979  271.261   5.0707  266.825   2.8069 4.435730 5.795763 
1 1 1  -12   20    7 o  153.111   1.9839  221.926   3.3515  267.669   11.815  203.812   4.6787  163.481   3.6135  142.740   1.6389 20.74106 3.967810 
1 1 1  -12   20    8 o  144.188   1.9497  209.426   3.4100  203.889   9.8918  212.340   5.2040  142.685   3.4663  145.690   1.7860 -3.005463 3.899365 
1 1 1  -12   20    9 o  179.638   1.8853  315.070   4.5857  370.904   11.569  278.406   7.5971  192.477   3.0053  166.799   2.2773 25.67741 3.770695 
1 1 1  -12   20   10 o  252.558   2.3704  634.803   8.3959  694.124   18.567  585.836   15.326  263.240   3.5267  241.876   3.1682 21.36436 4.740763 
1 1 1  -12   20   11 o  198.161   1.9434  393.113   5.4457  394.503   10.829  391.707   10.955  198.515   2.7275  197.807   2.7690 0.7078552 3.886723 
1 1 1  -12   20   12 o  234.597   2.6494  542.246   7.7429  519.963   11.870  584.048   22.269  227.911   2.6041  241.284   4.6147 -13.37346 5.298741 
1 1 1  -12   20   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   20   14 o  111.724   1.6800  124.205   2.5952  119.246   4.5681  130.729   6.0088  109.166   2.0923  114.281   2.6290 -5.115005 3.359914 
1 1 1  -12   20   15 o   93.715   1.2921   89.118   1.6412   95.945   2.8907   80.151   3.7970   97.934   1.4759   89.495   2.1213 8.439178 2.584233 
1 1 1  -12   20   16 o   75.351   1.1955   57.372   1.2316   60.856   2.1903   52.897   2.8140   77.996   1.4041   72.705   1.9352 5.291107 2.390914 
1 1 1  -12   20   17 o   70.625   1.3349   47.660   1.2707   37.337   2.0582   64.315   3.3208   61.087   1.6847   80.164   2.0713 -19.07626 2.669895 
1 1 1  -12   20   18 o   85.371   1.3879   72.488   1.5773   70.708   2.6081   75.212   3.9905   84.066   1.5512   86.675   2.3020 -2.608650 2.775891 
1 1 1  -12   20   19 o   57.249   1.2647   33.196   1.0031   36.959   1.8801   28.892   2.1504   60.775   1.5467   53.724   2.0014 7.051693 2.529387 
1 1 1  -12   20   20 o  152.312   2.0290  232.823   4.0362  233.671   6.5771  231.475   10.448  152.755   2.1528  151.870   3.4397 0.8857574 4.057902 
1 1 1  -12   20   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   20   22 o   34.012   1.4205   11.702   0.6657   12.512   1.2073   10.706   1.4838   35.347   1.7078   32.678   2.2703 2.669102 2.840923 
1 1 1  -12   20   23 o  103.003   1.7406  107.124   2.4369  110.580   4.2424  102.460   5.7262  105.027   2.0197  100.978   2.8354 4.049744 3.481158 
1 1 1  -12   20   24 o  107.381   1.4487  115.526   2.1940  118.631   4.6203  112.718   4.1779  108.741   2.1244  106.020   1.9703 2.720901 2.897494 
1 1 1  -12   20   25 o   52.049   1.2205   27.126   0.8974   28.708   1.8616   25.654   1.7326   53.511   1.7395   50.587   1.7125 2.923904 2.440995 
1 1 1  -12   20   26 o   29.851   1.6548   8.9633   0.6981   9.2529   1.3855   8.6692   1.4070   30.341   2.2831   29.361   2.3960 0.9801064 3.309599 
1 1 1  -12   20   27 o   77.322   1.2770   59.966   1.3921   67.443   2.8877   53.007   2.6880   81.979   1.7612   72.665   1.8496 9.314079 2.554001 
1 1 1  -12   20   28 o   86.453   1.4168   74.935   1.7283   68.490   3.2932   82.053   3.6372   82.552   1.9946   90.353   2.0128 -7.800690 2.833693 
1 1 1  -12   20   29 o   38.208   1.3999   14.677   0.7541   12.964   1.4592   16.509   1.5606   35.896   2.0325   40.521   1.9257 -4.624386 2.799872 
1 1 1  -12   20   30 o   26.569   1.8675   7.1337   0.7000   7.5233   1.4776   6.7830   1.3302   27.248   2.7114   25.890   2.5689 1.358074 3.735069 
1 1 1  -12   20   31 o   23.206   2.6071   5.6140   0.8175   7.5786   1.7848   3.9537   1.5084   27.211   3.2796   19.201   4.0536 8.010370 5.214181 
1 1 1  -12   20   32 o   35.460   1.8205   12.879   0.8981   11.870   1.9415   13.747   1.6712   34.091   2.8475   36.828   2.2689 -2.737400 3.640915 
1 1 1  -12   20   33 o   67.643   1.3624   46.248   1.3031   45.702   2.5713   46.808   2.6419   67.244   1.9119   68.041   1.9414 -0.7975159 2.724770 
1 1 1  -12   20   34 o   61.529   1.4230   38.358   1.2373   40.575   2.5344   36.243   2.4177   63.269   2.0029   59.789   2.0218 3.480011 2.845934 
1 1 1  -12   20   35 o   31.706   2.1391   10.417   0.9586   10.737   1.9692   10.113   1.8678   32.167   3.0609   31.245   2.9889 0.9217911 4.278151 
1 1 1  -12   20   36 o   30.369   2.3223   9.7317   0.9875   11.431   2.0029   8.0794   1.9476   33.107   3.0250   27.631   3.5244 5.475948 4.644600 
1 1 1  -12   20   37 o   36.314   2.0582   13.759   1.0558   13.326   2.1412   14.180   2.0828   35.705   2.9984   36.924   2.8204 -1.218651 4.116480 
1 1 1  -12   20   38 o   30.924   2.7397   10.917   1.0718   6.6693   2.1842   15.010   2.1043   23.978   4.7228   37.871   2.7783 -13.89259 5.479366 
1 1 1  -12   20   39 o   34.415   2.0973   12.641   1.0090   13.277   1.8985   11.919   2.1535   35.536   2.6712   33.293   3.2341 2.243000 4.194612 
1 1 1  -12   20   40 o   52.130   1.7578   28.150   1.2788   32.539   2.9184   24.727   2.2764   55.564   2.6262   48.696   2.3373 6.867352 3.515645 
1 1 1  -12   20   41 o   19.884   4.5980   5.7380   1.5319   4.8538   3.4990   6.4266   2.7249   18.112   6.9195   21.655   6.0568 -3.543398 9.195932 
1 1 1  -12   21    1 o   91.673   1.4879   82.043   1.6589   90.664   4.9889   77.749   2.4852   95.180   2.6208   88.166   1.4094 7.014885 2.975720 
1 1 1  -12   21    2 o  134.849   1.8643  179.836   3.1003  189.214   8.9948  174.904   4.7309  137.471   3.2715  132.227   1.7889 5.243942 3.728687 
1 1 1  -12   21    3 o  215.102   3.1876  464.265   9.6818  486.116   19.157  441.938   19.575  220.242   4.3491  209.962   4.6615 10.27997 6.375273 
1 1 1  -12   21    4 o  121.796   2.3078  148.491   3.9733  155.664   8.0824  141.555   7.8152  124.689   3.2410  118.902   3.2864 5.787300 4.615683 
1 1 1  -12   21    5 o  244.945   3.5065  601.319   12.139  625.984   24.954  577.953   23.639  249.828   4.9942  240.062   4.9235 9.765747 7.013077 
1 1 1  -12   21    6 o  101.227   1.5290   99.559   1.6333  109.520   5.9259   95.770   2.2548  104.601   2.8326   97.854   1.1521 6.746483 3.057978 
1 1 1  -12   21    7 o  263.720   2.9130  707.415   9.4464  662.464   26.493  732.324   14.681  256.951   5.1553  270.488   2.7138 -13.53793 5.825925 
1 1 1  -12   21    8 o  250.858   2.9275  616.298   8.3538  669.825   27.433  592.862   12.012  258.327   5.3097  243.389   2.4676 14.93781 5.855087 
1 1 1  -12   21    9 o   99.039   1.1764   97.855   1.6265  100.995   3.6219   95.296   2.9522  100.474   1.8024   97.604   1.5123 2.869217 2.352826 
1 1 1  -12   21   10 o  100.289   1.1841  100.955   1.6716   91.573   3.3884  110.091   3.2993   95.672   1.7708  104.905   1.5725 -9.233421 2.368277 
1 1 1  -12   21   11 o  106.051   1.9987  112.536   4.2394  112.536   4.2394  ?   ?   106.051   1.9987  ?   ?       ?      ? 
1 1 1  -12   21   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   21   13 o  149.245   1.8420  222.675   3.6928  221.451   6.2239  224.462   9.0808  148.766   2.0918  149.723   3.0325 -0.9569702 3.684018 
1 1 1  -12   21   14 o  239.217   2.7357  573.136   9.0231  570.055   15.947  577.152   20.782  238.549   3.3424  239.886   4.3317 -1.337158 5.471310 
1 1 1  -12   21   15 o  129.061   1.6054  166.265   2.7427  164.548   4.5220  168.911   6.9704  128.241   1.7631  129.882   2.6834 -1.641083 3.210737 
1 1 1  -12   21   16 o   71.801   1.2157   51.107   1.1797   48.912   1.9845   54.325   2.9092   69.924   1.4190   73.678   1.9742 -3.754280 2.431330 
1 1 1  -12   21   17 o   87.028   1.3667   76.608   1.5667   79.660   2.6112   72.029   3.9168   89.233   1.4631   84.823   2.3088 4.409630 2.733382 
1 1 1  -12   21   18 o  136.417   1.8027  186.000   3.1405  184.885   4.9797  187.905   8.5033  135.917   1.8319  136.917   3.1053 -1.000381 3.605350 
1 1 1  -12   21   19 o  116.470   1.6732  135.032   2.5788  131.918   4.2332  139.887   6.5987  114.799   1.8437  118.142   2.7927 -3.342087 3.346415 
1 1 1  -12   21   20 f   93.047   2.5306   0.0000   0.0000  ?   ?    86.775   4.7094  ?   ?    93.047   2.5306      ?      ? 
1 1 1  -12   21   21 o   17.949   2.4178   3.2249   0.5713   2.5190   0.9492   4.2916   1.4346   15.556   3.1610   20.343   3.6594 -4.786691 4.835660 
1 1 1  -12   21   22 o   88.609   1.4974   79.310   1.7544   81.644   2.9276   75.820   4.3776   90.293   1.6212   86.925   2.5180 3.367691 2.994770 
1 1 1  -12   21   23 o   12.038   3.0448   1.1865   0.6517   0.7096   1.1459   1.8155   1.5114   10.275   3.9499   13.801   4.6348 -3.525557 6.089587 
1 1 1  -12   21   24 o   20.170   2.3242   4.2824   0.6088   3.5789   1.4193   4.8107   1.0660   18.456   3.9593   21.883   2.4356 -3.427736 4.648462 
1 1 1  -12   21   25 o   27.225   1.6636   7.4453   0.6375   7.3759   1.2042   7.5233   1.3548   27.098   2.2220   27.353   2.4764 -0.2547798 3.327153 
1 1 1  -12   21   26 o   50.008   1.4063   25.100   0.9930   23.000   1.9323   27.319   2.0429   47.855   2.0189   52.162   1.9582 -4.306839 2.812583 
1 1 1  -12   21   27 o   54.038   1.2988   29.124   0.9863   26.192   1.8155   32.612   2.1596   51.085   1.7770   56.990   1.8947 -5.904415 2.597626 
1 1 1  -12   21   28 o   41.058   1.6171   16.839   0.9315   20.069   2.0490   14.147   1.7080   44.638   2.2952   37.479   2.2787 7.159191 3.234210 
1 1 1  -12   21   29 o   42.055   1.6057   17.997   0.9378   16.082   2.0152   19.664   1.7541   39.902   2.5252   44.207   1.9840 -4.304760 3.211353 
1 1 1  -12   21   30 o   27.830   2.5231   8.6102   0.8492   10.810   1.4776   5.6371   1.9968   32.720   2.2580   22.941   4.5128 9.778337 5.046147 
1 1 1  -12   21   31 o   51.162   1.5408   26.465   1.1092   26.493   2.0982   26.435   2.3531   51.223   2.0481   51.101   2.3024 0.1213989 3.081550 
1 1 1  -12   21   32 f   56.073   1.4527   31.842   1.1503   33.221   2.2764   30.434   2.3255   57.322   1.9856   54.823   2.1209 2.498669 2.905308 
1 1 1  -12   21   33 o   50.132   1.6872   25.579   1.1956   26.751   2.4177   24.432   2.3654   51.279   2.3574   48.985   2.4144 2.293827 3.374421 
1 1 1  -12   21   34 o   11.539   3.1142   0.7025   0.7892  -0.7557   1.6742   2.0029   1.4930   9.2375   4.1920   13.840   4.6065 -4.602024 6.228338 
1 1 1  -12   21   35 o   18.406   3.0867   3.8448   0.8430   5.2531   1.5514   2.1688   1.8463   22.355   3.4699   14.457   5.1061 7.897717 6.173492 
1 1 1  -12   21   36 o   17.591   3.5512   3.5935   0.9737   4.6049   1.7357   2.3009   2.2180   20.199   4.4180   14.983   5.5612 5.215760 7.102489 
1 1 1  -12   21   37 o   39.891   1.8050   16.483   1.0173   17.550   2.0675   15.449   2.0029   41.185   2.5100   38.596   2.5947 2.588448 3.610056 
1 1 1  -12   21   38 f   46.016   1.6941   21.808   1.0965   19.458   2.0306   24.567   2.3839   43.373   2.3409   48.658   2.4496 -5.285572 3.388240 
1 1 1  -12   21   39 o   48.568   1.9210   24.840   1.3124   26.127   2.5344   23.458   2.7218   50.029   2.5329   47.108   2.8889 2.921612 3.842067 
1 1 1  -12   21   40 o   16.712   3.6809   3.2171   1.0109   1.2657   1.7326   5.9505   2.4269   11.951   4.7845   21.474   5.5951 -9.523078 7.361888 
1 1 1  -12   22    1 o  143.101   1.8744  206.254   2.9514  201.729   9.7966  208.205   4.2240  141.927   3.4513  144.274   1.4639 -2.346634 3.748898 
1 1 1  -12   22    2 o   44.410   2.1167   19.391   1.3062   16.349   2.2825   23.461   3.0536   40.414   2.8239   48.407   3.1541 -7.992477 4.233489 
1 1 1  -12   22    3 o  150.451   2.5800  225.476   5.4468  244.427   11.990  209.701   9.9809  156.198   3.8381  144.704   3.4488 11.49496 5.159907 
1 1 1  -12   22    4 o  134.495   2.3914  181.218   4.5395  198.310   9.2559  164.767   8.9088  140.726   3.2886  128.264   3.4728 12.46263 4.782857 
1 1 1  -12   22    5 o  140.883   2.4311  198.819   4.8250  199.452   9.1945  198.119   10.153  141.131   3.2574  140.636   3.6096 0.4944916 4.862145 
1 1 1  -12   22    6 o   47.259   2.1015   21.837   1.3709   26.981   3.2963   18.174   2.3470   51.909   3.1750   42.609   2.7541 9.299358 4.203091 
1 1 1  -12   22    7 o  214.956   2.6516  454.445   6.2487  484.273   21.400  442.143   8.8258  219.704   4.8701  210.208   2.0993 9.495209 5.303294 
1 1 1  -12   22    8 f   50.409   1.5277   23.407   0.7462   29.801   3.1273   21.403   0.9800   54.559   2.8660   46.259   1.0592 8.299450 3.055459 
1 1 1  -12   22    9 o   11.280   2.6772   1.0712   0.3881   1.1735   1.5944   1.0383   0.5130   12.565   4.7048   9.9938   2.5563 2.571564 5.354426 
1 1 1  -12   22   10 o  123.913   1.3793  153.027   2.4086  138.046   4.5281  170.050   5.1456  117.460   1.9275  130.365   1.9735 -12.90487 2.758650 
1 1 1  -12   22   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   22   12 o  250.074   2.8304  626.149   9.8574  620.534   17.854  633.071   22.008  248.879   3.5870  251.269   4.3793 -2.389633 5.660827 
1 1 1  -12   22   13 f  138.484   1.8217  191.510   3.5457  184.922   6.5956  199.170   7.6677  135.923   2.4262  141.046   2.7182 -5.122528 3.643480 
1 1 1  -12   22   14 o   24.964   1.3440   6.2362   0.4680   6.2362   0.8540   6.2362   1.0353   24.966   1.7104   24.963   2.0736 0.3055573E-02 2.687984 
1 1 1  -12   22   15 o   65.416   1.3002   42.969   1.1960   45.846   2.3163   39.896   2.4730   67.691   1.7109   63.140   1.9583 4.550903 2.600423 
1 1 1  -12   22   16 o  260.984   2.7815  677.477   9.2870  660.965   14.669  705.973   25.313  256.880   2.8552  265.088   4.7745 -8.208618 5.563083 
1 1 1  -12   22   17 o  252.308   2.7933  628.560   8.8794  601.995   13.747  677.019   25.077  245.130   2.8041  259.487   4.8320 -14.35667 5.586668 
1 1 1  -12   22   18 o  216.716   2.4685  471.060   6.9118  470.538   11.111  471.920   18.288  216.723   2.5635  216.708   4.2194 0.1530457E-01 4.937101 
1 1 1  -12   22   19 o   41.684   1.8781   17.313   1.0867   16.521   1.9292   18.334   2.4883   40.609   2.3753   42.759   2.9097 -2.149994 3.756145 
1 1 1  -12   22   20 o  191.158   2.3117  368.649   5.6712  373.300   9.0962  360.947   15.062  192.978   2.3568  189.339   3.9775 3.639160 4.623338 
1 1 1  -12   22   21 o   89.476   1.4008   80.281   1.7107   80.615   2.9706   79.826   4.0335   89.723   1.6554   89.229   2.2602 0.4944458 2.801621 
1 1 1  -12   22   22 o   22.560   2.1713   5.1260   0.6625   5.1579   1.1336   5.0811   1.5944   22.667   2.5005   22.453   3.5504 0.2137127 4.342602 
1 1 1  -12   22   23 o   80.302   1.4997   66.548   1.6068   75.786   2.8355   54.467   3.7079   86.972   1.6301   73.632   2.5178 13.33907 2.999462 
1 1 1  -12   22   24 o   54.716   1.4477   29.639   1.0651   27.891   1.7695   32.284   2.6757   52.748   1.6773   56.684   2.3602 -3.935894 2.895464 
1 1 1  -12   22   25 o   27.668   1.9563   7.9014   0.7275   11.234   1.5206   4.8445   1.3947   33.433   2.2741   21.902   3.1839 11.53106 3.912627 
1 1 1  -12   22   26 o   9.9032   2.6955   0.6559   0.5272   0.4700   0.9615   0.8817   1.1674   9.0779   3.5874   10.729   4.0240 -1.650665 5.390973 
1 1 1  -12   22   27 o   18.284   2.5658   3.3922   0.6459   2.2118   1.1366   4.9459   1.4961   14.484   3.8547   22.084   3.3872 -7.599280 5.131522 
1 1 1  -12   22   28 o   56.783   1.3466   32.446   1.0796   30.987   2.1873   33.869   2.1320   55.510   1.9701   58.055   1.8362 -2.544964 2.693131 
1 1 1  -12   22   29 f   14.747   3.3216   2.2067   0.7957   1.6435   1.6404   2.7371   1.5452   13.454   4.8069   16.039   4.5855 -2.584750 6.643224 
1 1 1  -12   22   30 o   14.160   3.4248   1.8969   0.8542   2.6358   1.6282   1.0813   1.7971   15.760   4.7636   12.560   4.9220 3.200001 6.849647 
1 1 1  -12   22   31 o   33.313   1.9213   11.161   0.8918   8.5985   1.6036   14.371   2.0091   29.049   2.7601   37.576   2.6734 -8.526979 3.842548 
1 1 1  -12   22   32 o   11.169   3.1560   0.7560   0.7538   0.6728   1.5421   0.8356   1.4746   11.094   4.4838   11.243   4.4427 -0.1482525 6.312050 
1 1 1  -12   22   33 o   39.670   1.8443   16.016   1.0284   14.951   1.9016   17.271   2.2395   38.281   2.4837   41.059   2.7271 -2.778339 3.688650 
1 1 1  -12   22   34 o   28.631   1.8877   8.4259   0.7634   7.9718   1.5299   8.8781   1.5237   27.838   2.7478   29.424   2.5892 -1.585722 3.775487 
1 1 1  -12   22   35 o   11.878   3.2385   1.0568   0.7974   1.6773   1.4316   0.2765   1.8002   12.850   4.5003   10.906   4.6581 1.943428 6.476939 
1 1 1  -12   22   36 o   40.779   1.9950   16.912   1.1152   14.881   1.8924   19.827   2.7156   38.022   2.4885   43.536   3.1189 -5.513702 3.989962 
1 1 1  -12   22   37 f   23.554   2.8262   6.1221   0.9166   5.9535   1.7265   6.3130   1.9538   23.490   3.6748   23.618   4.2949 -0.1277790 5.652453 
1 1 1  -12   22   38 o   10.928   3.3536   0.1273   0.9775  -0.7496   1.8616   1.0967   2.0582   9.4985   4.3422   12.357   5.1121 -2.858067 6.707273 
1 1 1  -12   22   39 o   11.322   3.5313   0.0093   1.0955  -0.9830   1.9630   1.2626   2.4791   9.4823   4.3845   13.162   5.5368 -3.679584 7.062611 
1 1 1  -12   22   40 o   13.166   3.8334   1.3159   1.0984   1.9661   1.5575  -0.2396   3.7263   13.172   4.6860   13.159   6.0680 0.1239014E-01 7.666742 
1 1 1  -12   23    1 o   47.580   1.9047   22.256   1.2439   25.590   3.0106   19.910   2.1197   50.556   2.9774   44.603   2.3761 5.952904 3.809360 
1 1 1  -12   23    2 o   20.257   3.6346   4.1578   1.0946   6.5341   2.3747   2.1258   2.0306   25.095   4.9062   15.419   5.3637 9.676798 7.269124 
1 1 1  -12   23    3 o  133.096   2.3130  177.571   4.3001  175.540   9.4218  179.276   7.9104  132.378   3.5587  133.814   2.9557 -1.436737 4.626079 
1 1 1  -12   23    4 o  253.927   3.4916  645.245   12.508  697.638   26.435  598.185   23.743  263.673   5.0128  244.181   4.8619 19.49142 6.983222 
1 1 1  -12   23    5 o  230.810   3.1041  533.527   10.110  517.662   19.317  550.947   21.212  227.234   4.2504  234.386   4.5250 -7.152084 6.208219 
1 1 1  -12   23    6 o  289.945   3.9161  843.324   15.940  859.551   34.486  829.378   29.639  292.450   5.8961  287.440   5.1556 5.010345 7.832261 
1 1 1  -12   23    7 o  157.330   2.3923  247.846   5.3124  250.718   11.062  245.191   10.221  158.198   3.4963  156.462   3.2661 1.735260 4.784562 
1 1 1  -12   23    8 o  180.485   1.6661  326.069   4.2005  325.500   9.2314  326.544   7.7076  180.327   2.5596  180.643   2.1334 -0.3163452 3.332114 
1 1 1  -12   23    9 o  107.884   2.2609   0.0000   0.0000  ?   ?   116.478   4.8783  ?   ?   107.884   2.2609      ?      ? 
1 1 1  -12   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   23   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   23   12 o  173.698   1.8840  301.819   4.6226  280.237   8.9856  324.686   9.5201  167.306   2.6854  180.090   2.6432 -12.78343 3.767963 
1 1 1  -12   23   13 o  261.451   2.6773  683.706   9.2301  677.842   15.154  692.843   23.611  260.157   2.9125  262.745   4.4932 -2.588409 5.354586 
1 1 1  -12   23   14 o   46.158   1.1275   21.402   0.7318   23.713   1.4500   19.046   1.4776   48.686   1.4891   43.630   1.6934 5.055202 2.254986 
1 1 1  -12   23   15 o  104.758   1.4145  111.379   2.0155  120.407   3.5789   99.739   4.6141  109.701   1.6312   99.816   2.3113 9.885162 2.828970 
1 1 1  -12   23   16 o  147.610   1.7687  218.108   3.4686  217.759   5.7631  218.637   8.7122  147.502   1.9536  147.717   2.9489 -0.2150116 3.537319 
1 1 1  -12   23   17 o  105.810   1.3718  113.650   2.0005  126.603   3.7018   98.418   4.3530  112.478   1.6456   99.142   2.1953 13.33547 2.743608 
1 1 1  -12   23   18 o  124.373   1.7325  152.473   2.8238  144.138   4.5373  166.207   7.4772  119.992   1.8907  128.754   2.9037 -8.762901 3.464981 
1 1 1  -12   23   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   23   20 o   45.268   1.3744   21.143   0.8122   23.485   1.3763   17.772   1.9814   48.438   1.4206   42.099   2.3533 6.338665 2.748863 
1 1 1  -12   23   21 o  106.359   1.6178  115.065   2.3470  125.027   4.1994  102.442   5.3207  111.703   1.8797  101.015   2.6336 10.68876 3.235632 
1 1 1  -12   23   22 o   99.672   1.5455  100.982   2.0870  108.042   3.6649   91.644   4.8476  103.830   1.7649   95.515   2.5376 8.314995 3.091002 
1 1 1  -12   23   23 o   30.498   1.7675   8.9584   0.7095   7.6431   1.1213   11.225   1.9323   27.601   2.0312   33.394   2.8932 -5.792418 3.535016 
1 1 1  -12   23   24 o   92.811   1.6509   87.005   1.9989   88.495   3.2686   84.658   5.1456   93.942   1.7397   91.680   2.8063 2.261505 3.301768 
1 1 1  -12   23   25 o   29.638   2.0804   8.8239   0.8316   8.6323   1.4039   9.1023   2.0398   29.291   2.3965   29.985   3.4014 -0.6942120 4.160800 
1 1 1  -12   23   26 o   12.408   2.8912   1.3527   0.6395   2.3286   1.2564   0.3410   1.3025   14.882   4.0948   9.9334   4.0827 4.948889 5.782414 
1 1 1  -12   23   27 o   17.767   2.6982   3.3483   0.6488   3.1857   1.4653   3.4775   1.1643   17.298   4.2585   18.237   3.3144 -0.9393253 5.396324 
1 1 1  -12   23   28 o   19.747   2.8439   3.9088   0.7768   2.0521   1.3117   6.6048   1.9046   14.070   4.2804   25.425   3.7456 -11.35494 5.687799 
1 1 1  -12   23   29 o   13.564   3.1209   1.6588   0.7665   2.7740   1.3332   0.1505   1.8033   16.095   4.1234   11.034   4.6857 5.060366 6.241704 
1 1 1  -12   23   30 o   38.608   1.6810   15.024   0.9096   16.073   2.0091   14.156   1.6620   39.803   2.5238   37.414   2.2210 2.388420 3.361919 
1 1 1  -12   23   31 o   48.604   1.5968   23.941   1.0958   26.054   2.2548   21.943   2.1320   50.699   2.2238   46.508   2.2920 4.190247 3.193513 
1 1 1  -12   23   32 o   36.150   1.8416   13.494   0.9180   11.916   2.0060   14.825   1.6927   34.078   2.9433   38.222   2.2143 -4.144669 3.683200 
1 1 1  -12   23   33 o   28.306   2.4638   8.3333   0.9741   8.1777   1.7787   8.5217   2.1535   28.115   3.1632   28.498   3.7783 -0.3829708 4.927644 
1 1 1  -12   23   34 o   19.006   3.3666   4.0878   0.9035   4.2701   1.8493   3.9137   1.7664   19.412   4.7871   18.600   4.7349 0.8123398 6.733240 
1 1 1  -12   23   35 o   19.806   2.8257   4.3507   0.7624   4.1533   1.5821   4.5343   1.4715   19.257   4.2231   20.356   3.7555 -1.098383 5.651347 
1 1 1  -12   23   36 o   28.305   3.1142   9.2555   1.1351   12.408   2.1903   5.8644   2.3562   34.347   3.1886   22.263   5.3503 12.08395 6.228375 
1 1 1  -12   23   37 o   23.636   2.9660   6.3232   0.9526   5.1364   1.9507   7.4557   1.8616   20.941   4.7636   26.330   3.5352 -5.388548 5.932097 
1 1 1  -12   23   38 o   24.356   2.9017   6.7165   0.9750   6.7922   1.8862   6.6355   2.0183   24.800   3.8028   23.911   4.3839 0.8889523 5.803398 
1 1 1  -12   23   39 o   24.304   3.0359   6.7778   0.9870   6.5126   1.7234   7.1332   2.3101   24.361   3.5371   24.247   4.9352 0.1148090 6.071862 
1 1 1  -12   23   40 o   18.363   5.0102   4.9601   1.8440   3.5604   3.4191   6.5987   4.0028   16.460   6.6665   20.267   7.4811 -3.806110 10.02047 
1 1 1  -12   24    1 o  232.629   3.5211  542.152   11.562  592.297   24.143  496.066   22.189  242.935   4.9690  222.322   4.9903 20.61238 7.042286 
1 1 1  -12   24    2 o   46.701   1.8426   22.021   1.1982   24.081   2.2579   19.692   2.5528   49.054   2.3015   44.348   2.8782 4.705524 3.685181 
1 1 1  -12   24    3 o   87.492   1.8914   76.614   2.3396   79.503   4.7493   73.808   4.6111   89.118   2.6646   85.866   2.6850 3.252144 3.782801 
1 1 1  -12   24    4 f  130.036   2.2764  164.068   4.0324  205.636   10.135  136.600   6.6970  143.267   3.5369  116.804   2.8667 26.46277 4.552805 
1 1 1  -12   24    5 o   64.326   1.8622   41.563   1.6859   44.943   3.3055   38.044   3.4406   67.009   2.4664   61.643   2.7908 5.365711 3.724461 
1 1 1  -12   24    6 o  292.209   3.8282  857.394   15.807  846.870   30.803  868.487   32.471  290.393   5.3037  294.024   5.5218 -3.630737 7.656326 
1 1 1  -12   24    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   24    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   24    9 o  138.116   1.6985  190.028   3.0541  194.715   8.0333  187.152   4.9275  139.459   2.8802  136.772   1.8013 2.686722 3.397077 
1 1 1  -12   24   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   24   11 o   63.761   1.2035   41.331   1.0188   37.398   2.4730   44.086   1.7326   61.134   2.0226   66.388   1.3049 -5.254547 2.406999 
1 1 1  -12   24   12 o   70.289   1.2639   49.662   1.2105   47.972   2.8385   50.918   2.1105   69.236   2.0499   71.343   1.4791 -2.107262 2.527809 
1 1 1  -12   24   13 o  179.162   1.9911  322.816   4.8005  329.002   8.1807  314.032   11.618  181.296   2.2562  177.028   3.2815 4.268097 3.982268 
1 1 1  -12   24   14 o   36.813   1.1647   13.442   0.5956   12.525   1.0537   14.635   1.3701   35.382   1.4890   38.243   1.7913 -2.861244 2.329369 
1 1 1  -12   24   15 o  147.605   1.7383  217.463   3.3983  214.794   5.6033  221.577   8.6354  146.498   1.9124  148.713   2.9034 -2.214951 3.476629 
1 1 1  -12   24   16 f   46.720   1.2160   21.882   0.7805   22.118   1.3763   21.572   1.8033   47.017   1.4636   46.422   1.9422 0.5946999 2.431938 
1 1 1  -12   24   17 o  146.720   1.9185  213.646   3.5011  208.598   5.3883  223.012   9.9963  144.354   1.8663  149.085   3.3525 -4.731461 3.837019 
1 1 1  -12   24   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   24   19 o   64.952   1.5555   42.288   1.4281   42.523   2.8109   42.046   2.9030   65.138   2.1576   64.767   2.2412 0.3713226 3.110976 
1 1 1  -12   24   20 o   15.505   2.7398   2.5302   0.6001   2.8140   1.1151   2.1995   1.2995   16.407   3.5015   14.603   4.2148 1.803681 5.479511 
1 1 1  -12   24   21 o   75.654   1.4737   54.914   1.4577   46.989   2.2856   68.868   4.0243   68.485   1.6687   82.823   2.4295 -14.33836 2.947324 
1 1 1  -12   24   22 o   80.430   1.3983   66.359   1.4985   73.190   2.5989   57.056   3.5389   85.478   1.5202   75.382   2.3473 10.09647 2.796626 
1 1 1  -12   24   23 o   45.596   1.5995   19.730   0.9356   16.552   1.4316   25.725   2.7003   40.629   1.7617   50.563   2.6702 -9.933678 3.199035 
1 1 1  -12   24   24 o   29.637   2.0224   9.1416   0.7878   10.368   1.3609   7.4557   1.8708   32.128   2.1179   27.146   3.4460 4.982302 4.044778 
1 1 1  -12   24   25 o   49.390   1.7287   26.007   1.0906   31.623   1.8924   18.367   2.5743   56.144   1.6853   42.637   3.0189 13.50717 3.457466 
1 1 1  -12   24   26 o   45.599   1.5854   20.463   0.9530   18.859   1.5329   23.098   2.5190   43.343   1.7684   47.855   2.6319 -4.512531 3.170831 
1 1 1  -12   24   27 o   17.560   3.3284   3.1660   0.8032   2.5620   1.3087   4.1257   2.0797   15.540   4.1364   19.581   5.2157 -4.041037 6.656833 
1 1 1  -12   24   28 o   26.057   2.3795   6.8989   0.8733   6.0242   1.6497   7.8827   1.8555   24.303   3.3939   27.810   3.3360 -3.506536 4.758940 
1 1 1  -12   24   29 o   30.573   1.8749   9.7376   0.7790   12.356   1.5176   6.9765   1.6005   34.982   2.1691   26.163   3.0587 8.818903 3.749743 
1 1 1  -12   24   30 o   30.889   2.0607   9.6956   0.8838   9.3542   1.5759   10.131   2.0122   30.337   2.5974   31.442   3.1998 -1.104284 4.121317 
1 1 1  -12   24   31 o   10.169   2.9876   0.3489   0.7094   0.5161   1.4438   0.1874   1.3947   10.541   4.3098   9.7969   4.1386 0.7440214 5.975124 
1 1 1  -12   24   32 o   23.735   2.6227   5.8816   0.8794   5.9290   1.8094   5.8368   1.7111   23.802   3.8009   23.667   3.6150 0.1354828 5.245462 
1 1 1  -12   24   33 o   47.329   1.6326   22.783   1.0864   26.785   2.3009   19.203   2.0582   51.283   2.2434   43.376   2.3726 7.907021 3.265254 
1 1 1  -12   24   34 o   30.066   2.6330   9.5361   1.1145   8.3558   2.0859   10.890   2.3931   28.082   3.7139   32.050   3.7334 -3.967697 5.266013 
1 1 1  -12   24   35 o   14.125   3.3398   2.1459   0.7952   2.5590   1.5299   1.6988   1.6558   15.100   4.6283   13.150   4.8162 1.950032 6.679636 
1 1 1  -12   24   36 o   22.666   2.8600   5.7081   0.8682   5.8952   1.5452   5.4682   1.9814   23.581   3.2764   21.751   4.6886 1.829462 5.719923 
1 1 1  -12   24   37 o   16.738   3.6850   3.3440   0.9636   3.9199   2.0613   2.8385   1.8094   17.931   5.3479   15.544   5.0712 2.387036 7.370032 
1 1 1  -12   24   38 o   12.597   3.4291   1.5001   0.8604   1.7357   1.4930   1.1796   2.0306   12.759   4.5830   12.434   5.1020 0.3244762 6.858142 
1 1 1  -12   24   39 o   13.022   3.4013   1.0945   0.8677  -0.8172   1.3885   4.2793   2.3132   7.9551   3.6819   18.090   5.7200 -10.13480 6.802508 
1 1 1  -12   25    1 f  206.165   2.9117  426.740   8.4714  448.459   16.693  404.361   17.200  211.521   3.9460  200.810   4.2827 10.71062 5.823425 
1 1 1  -12   25    2 o  240.396   3.4482  576.044   11.637  640.128   25.642  522.792   21.307  252.518   5.0773  228.273   4.6671 24.24536 6.896386 
1 1 1  -12   25    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   25    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   25    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   25    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   25    7 o  178.794   3.2229  317.959   8.0653  353.802   18.069  289.063   14.567  187.790   4.8111  169.799   4.2896 17.99182 6.445720 
1 1 1  -12   25    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   25    9 o  164.978   1.5996  270.778   3.5962  282.701   8.6477  262.290   6.1563  168.048   2.5730  161.907   1.9012 6.141312 3.199163 
1 1 1  -12   25   10 o  156.047   1.6295  244.183   3.5511  238.725   7.7568  248.792   6.5495  154.423   2.5115  157.672   2.0769 -3.249664 3.259070 
1 1 1  -12   25   11 o  106.184   1.3667  111.534   1.9753  120.963   4.8169  104.979   3.3485  109.935   2.1908  102.434   1.6345 7.500282 2.733322 
1 1 1  -12   25   12 o  211.914   2.1426  449.142   6.3906  462.548   13.664  437.363   12.005  214.861   3.1798  208.967   2.8726 5.893845 4.285166 
1 1 1  -12   25   13 o  131.996   1.6448  174.349   2.8667  174.081   4.7247  174.763   7.2899  131.897   1.7911  132.096   2.7593 -0.1989594 3.289638 
1 1 1  -12   25   14 o   66.237   1.2171   43.474   1.1042   41.060   1.8954   46.842   2.6450   64.062   1.4794   68.412   1.9331 -4.349617 2.434236 
1 1 1  -12   25   15 o  106.220   1.4543  114.298   2.0867  121.153   3.6311  105.035   4.9060  110.031   1.6500  102.410   2.3953 7.620773 2.908596 
1 1 1  -12   25   16 o  202.529   2.3500  412.184   6.1423  414.262   9.8826  408.772   16.229  203.357   2.4299  201.700   4.0231 1.657227 4.699996 
1 1 1  -12   25   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   25   18 o   75.020   1.3268   56.631   1.3261   57.707   2.2272   55.047   3.2778   75.928   1.4666   74.111   2.2114 1.817093 2.653574 
1 1 1  -12   25   19 o   58.571   1.2531   34.820   1.0164   39.411   1.9200   29.657   2.1596   62.740   1.5301   54.403   1.9848 8.337124 2.506174 
1 1 1  -12   25   20 o   29.794   1.6487   8.6640   0.6767   6.3621   1.1612   11.879   1.6220   25.181   2.3057   34.407   2.3571 -9.225340 3.297331 
1 1 1  -12   25   21 o   23.026   2.3805   5.7876   0.6768   7.1885   1.1827   3.9137   1.5821   26.764   2.2095   19.288   4.2172 7.475950 4.760971 
1 1 1  -12   25   22 o   22.286   2.1246   4.7471   0.6386   3.2747   1.0383   7.0994   1.6589   18.034   2.8788   26.537   3.1256 -8.502949 4.249289 
1 1 1  -12   25   23 o   29.082   1.9553   8.4645   0.7372   8.2944   1.1827   8.7460   1.9569   28.743   2.0574   29.421   3.3256 -0.6781883 3.910586 
1 1 1  -12   25   24 o   18.981   3.0875   3.8100   0.8098   4.2793   1.4039   3.1703   1.9139   20.555   3.4149   17.407   5.1447 3.148071 6.174910 
1 1 1  -12   25   25 o   47.209   1.3528   22.162   0.8543   21.261   1.4162   23.531   2.1535   46.047   1.5378   48.371   2.2260 -2.323818 2.705513 
1 1 1  -12   25   26 o   63.722   1.7258   42.736   1.4035   48.903   2.3562   33.651   3.4714   69.794   1.6880   57.651   3.0107 12.14333 3.451589 
1 1 1  -12   25   27 o   41.409   1.9676   17.605   0.9896   18.180   1.5237   16.540   2.8232   42.532   1.7913   40.285   3.5040 2.246662 3.935282 
1 1 1  -12   25   28 o   46.671   1.7499   21.757   1.0967   20.570   1.8217   23.553   2.7556   45.182   2.0160   48.161   2.8608 -2.979832 3.499745 
1 1 1  -12   25   29 o   22.168   2.9800   5.2315   0.8986   5.5204   1.6466   4.8845   1.9784   23.166   3.5539   21.170   4.7846 1.995317 5.960096 
1 1 1  -12   25   30 o   11.818   3.0695   1.0467   0.6887   0.2243   1.2196   2.1135   1.5821   9.3118   3.8987   14.323   4.7419 -5.011641 6.138904 
1 1 1  -12   25   31 o   37.270   1.6650   14.017   0.8715   11.910   1.6067   16.515   1.9046   34.233   2.3467   40.306   2.3627 -6.073780 3.330049 
1 1 1  -12   25   32 o   11.187   3.1345   0.4943   0.6951  -0.4332   1.0752   2.1903   1.9661   7.5797   3.4035   14.795   5.2647 -7.215361 6.269046 
1 1 1  -12   25   33 o   19.935   2.8777   4.3799   0.7934   5.3821   1.5421   3.3178   1.6343   22.684   3.3992   17.186   4.6444 5.498533 5.755388 
1 1 1  -12   25   34 o   13.101   3.5045   1.4764   0.8881   1.9476   1.4254   0.6973   2.3562   13.502   4.5010   12.700   5.3729 0.8012848 7.009096 
1 1 1  -12   25   35 o   28.306   2.4339   8.4621   0.9469   8.4050   1.6681   8.5371   2.1903   28.405   2.9363   28.208   3.8825 0.1972485 4.867823 
1 1 1  -12   25   36 o   17.728   3.4630   3.5924   0.8770   2.6358   1.4899   4.9613   2.1320   15.135   4.5533   20.321   5.2190 -5.185718 6.926081 
1 1 1  -12   25   37 o   20.165   3.2116   4.7739   0.8916   4.3837   1.6835   5.2132   1.8954   19.334   4.4440   20.997   4.6376 -1.662817 6.423155 
1 1 1  -12   25   38 f   21.258   2.9384   5.1122   0.8612   3.6065   1.5636   6.9581   1.9169   17.442   4.4636   25.073   3.8226 -7.631130 5.876777 
1 1 1  -12   25   39 o   13.666   3.9464   1.8184   1.2084   1.9661   2.3716   1.6650   2.4637   13.837   5.5736   13.495   5.5886 0.3423510 7.892889 
1 1 1  -12   26    1 o  137.761   2.9419  189.753   5.6949  182.953   10.580  197.680   12.334  135.114   3.9152  140.408   4.3922 -5.293839 5.883898 
1 1 1  -12   26    2 o  231.200   3.5505  534.839   11.578  588.211   24.505  487.041   21.946  242.095   5.0611  220.306   4.9809 21.78889 7.100984 
1 1 1  -12   26    3 o   75.848   3.4468   56.814   3.6450   46.415   6.4635   70.263   8.3589   68.020   4.7511   83.676   4.9948 -15.65564 6.893568 
1 1 1  -12   26    4 o  203.371   3.3180  414.106   9.5202  395.335   18.109  434.912   20.072  198.538   4.5607  208.203   4.8204 -9.664917 6.635972 
1 1 1  -12   26    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   26    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   26    7 o   55.887   2.5570   30.954   1.9772   34.182   4.6264   28.545   3.4529   58.392   3.9615   53.383   3.2341 5.009151 5.114044 
1 1 1  -12   26    8 o  118.430   2.1491  140.369   5.0903  140.369   5.0903  ?   ?   118.430   2.1491  ?   ?       ?      ? 
1 1 1  -12   26    9 o  163.289   2.5266  266.941   8.2514  266.941   8.2514  ?   ?   163.289   2.5266  ?   ?       ?      ? 
1 1 1  -12   26   10 o  247.336   2.2651  610.575   7.8139  637.323   17.517  589.034   14.107  252.166   3.4732  242.507   2.9085 9.658936 4.530188 
1 1 1  -12   26   11 o  176.351   1.8315  311.386   4.5546  311.802   9.5293  311.006   8.7245  176.454   2.7002  176.248   2.4751 0.2052460 3.662948 
1 1 1  -12   26   12 o   25.869   1.7111   6.8831   0.5747   5.9136   1.4285   7.5356   0.9615   24.296   2.9397   27.442   1.7519 -3.146288 3.422180 
1 1 1  -12   26   13 o   64.922   1.1894   41.888   1.0456   40.510   1.7695   43.877   2.5559   63.633   1.3904   66.211   1.9301 -2.577782 2.378747 
1 1 1  -12   26   14 o  294.379   3.1317  870.854   11.831  870.226   18.893  871.907   31.654  294.597   3.2065  294.161   5.3804 0.4359131 6.263398 
1 1 1  -12   26   15 o  125.516   1.6985  158.834   2.9341  165.860   5.2562  149.956   6.6417  128.707   2.0419  122.324   2.7148 6.383911 3.396986 
1 1 1  -12   26   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   26   17 o   65.947   1.2411   43.348   1.1355   41.810   2.0183   45.327   2.5958   64.625   1.5615   67.270   1.9294 -2.644249 2.482158 
1 1 1  -12   26   18 o  107.610   1.6177  113.944   2.2686  107.059   3.6157  125.537   6.0887  103.389   1.7486  111.832   2.7223 -8.443245 3.235480 
1 1 1  -12   26   19 o   63.891   1.3696   40.778   1.1805   40.160   1.9968   41.672   2.8877   63.325   1.5766   64.457   2.2400 -1.131943 2.739225 
1 1 1  -12   26   20 o   13.729   2.6138   1.9281   0.5833   3.0167   1.0107   0.4424   1.3793   17.051   3.0762   10.408   4.2267 6.643370 5.227604 
1 1 1  -12   26   21 o   61.810   1.4009   39.104   1.1556   42.707   1.9999   34.173   2.7371   65.290   1.5315   58.331   2.3462 6.959167 2.801849 
1 1 1  -12   26   22 o   60.050   1.3950   36.492   1.0970   37.577   1.8094   34.821   2.7863   61.239   1.4773   58.860   2.3669 2.378994 2.790086 
1 1 1  -12   26   23 o   24.853   2.1105   6.4076   0.6977   7.2438   1.2227   5.2961   1.6251   26.842   2.2775   22.864   3.5538 3.978191 4.220985 
1 1 1  -12   26   24 o   12.684   3.3247   1.2483   0.7525   0.8602   1.2288   1.8616   1.9415   10.836   4.1120   14.532   5.2256 -3.696336 6.649498 
1 1 1  -12   26   25 o   34.456   1.9987   11.124   0.8891   8.5555   1.3548   16.027   2.5866   29.149   2.3239   39.764   3.2525 -10.61491 3.997378 
1 1 1  -12   26   26 o   29.649   2.4546   8.7294   0.9454   8.0486   1.4961   9.8980   2.5682   28.225   2.6503   31.074   4.1324 -2.848875 4.909240 
1 1 1  -12   26   27 o   30.487   2.3322   9.5830   0.8474   9.8181   1.2841   9.1269   2.4914   31.218   2.0567   29.756   4.1864 1.462261 4.664319 
1 1 1  -12   26   28 o   34.998   1.8147   12.211   0.8822   10.525   1.5421   14.466   2.0613   32.251   2.3908   37.744   2.7306 -5.492565 3.629377 
1 1 1  -12   26   29 o   34.596   2.4541   12.154   1.0898   11.661   1.7234   13.001   2.9645   33.884   2.5431   35.309   4.1979 -1.425186 4.908163 
1 1 1  -12   26   30 o   64.500   1.4649   42.080   1.3328   42.722   2.7924   41.493   2.5498   64.941   2.1500   64.059   1.9902 0.8817673 2.929714 
1 1 1  -12   26   31 o   23.295   2.8320   5.5586   0.8835   4.3745   1.4592   7.3759   2.2395   20.178   3.7559   26.412   4.2396 -6.233082 5.664017 
1 1 1  -12   26   32 o   40.217   1.8253   16.584   0.9955   16.696   1.7142   16.429   2.3747   40.535   2.1144   39.899   2.9758 0.6357765 3.650542 
1 1 1  -12   26   33 o   13.650   3.3920   1.8924   0.7976   1.8309   1.3885   1.9753   1.8739   13.211   4.4424   14.089   5.1272 -0.8774405 6.784027 
1 1 1  -12   26   34 o   14.814   2.8021   1.9497   0.7442  -0.4454   1.3302   4.9920   1.6896   8.4289   3.7852   21.198   4.1327 -12.76921 5.604177 
1 1 1  -12   26   35 o   11.889   3.0259   0.3341   0.7646  -1.7725   1.2872   3.4161   1.8831   6.7099   3.2331   17.069   5.1158 -10.35861 6.051841 
1 1 1  -12   26   36 f   10.507   3.2062   0.2418   0.8522   0.5100   1.4438  -0.1444   2.0797   10.212   4.2567   10.801   4.7958 -0.5889969 6.412451 
1 1 1  -12   26   37 o   19.165   3.6402   4.4118   0.9777   3.6864   1.6589   5.4528   2.3808   17.576   4.6474   20.754   5.6042 -3.177561 7.280488 
1 1 1  -12   26   38 o   14.161   3.5249   2.3498   0.8788   2.3992   1.7142   2.2979   1.8033   14.255   4.9311   14.067   5.0384 0.1883030 7.049850 
1 1 1  -12   26   39 o   39.237   3.6149   18.899   1.9983   17.277   3.9844   20.530   4.0090   37.191   5.3566   41.283   4.8555 -4.091312 7.229719 
1 1 1  -12   27    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   27    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   27    3 o   55.964   2.2603   31.372   1.7886   32.265   3.6004   30.490   3.5543   56.756   3.1718   55.171   3.2212 1.585209 4.520621 
1 1 1  -12   27    4 o  175.931   2.9233  310.175   7.2608  316.754   15.120  304.097   13.968  177.710   4.2542  174.152   4.0104 3.557648 5.846517 
1 1 1  -12   27    5 o  139.766   2.5522  195.937   5.0362  201.124   9.8488  190.510   10.307  141.672   3.4759  137.861   3.7380 3.811096 5.104414 
1 1 1  -12   27    6 o   76.362   1.9672   58.142   2.0978   55.760   3.7970   61.084   4.6879   74.630   2.5439   78.094   3.0014 -3.463936 3.934466 
1 1 1  -12   27    7 o   33.987   2.8172   11.124   1.2912   6.9396   2.1504   17.412   3.2317   26.303   4.0878   41.670   3.8777 -15.36745 5.634412 
1 1 1  -12   27    8 o  103.710   2.1342  107.649   4.4267  107.649   4.4267  ?   ?   103.710   2.1342  ?   ?       ?      ? 
1 1 1  -12   27    9 o  176.760   2.7851  312.911   9.8458  312.911   9.8458  ?   ?   176.760   2.7851  ?   ?       ?      ? 
1 1 1  -12   27   10 f   43.901   1.1188   20.754   0.5085   16.085   1.6865   22.770   0.7281   40.088   2.1035   47.715   0.7629 -7.626545 2.237602 
1 1 1  -12   27   11 f  226.027   2.2543  507.718   7.0341  545.906   16.463  479.228   12.282  233.330   3.5278  218.725   2.8076 14.60501 4.508657 
1 1 1  -12   27   12 o  151.415   1.7446  229.682   3.7172  228.197   7.8705  231.011   7.0441  150.938   2.6072  151.892   2.3188 -0.9538727 3.489154 
1 1 1  -12   27   13 o  106.912   1.7234  114.560   2.6017  123.402   5.2593  105.904   5.1487  111.002   2.3690  102.823   2.5037 8.179749 3.446799 
1 1 1  -12   27   14 o  124.228   1.6751  156.303   2.8117  165.037   4.8875  144.473   6.6202  128.397   1.9033  120.060   2.7570 8.336975 3.350183 
1 1 1  -12   27   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   27   16 o   16.713   2.5292   2.7836   0.5626   1.9415   0.9308   4.0704   1.4223   13.631   3.4176   19.795   3.7294 -6.163331 5.058446 
1 1 1  -12   27   17 o   8.8698   2.6868  -0.0697   0.5881   0.2458   0.9769  -0.5468   1.4776   8.6347   3.5401   9.1049   4.0425 -0.4702044 5.373517 
1 1 1  -12   27   18 o   44.022   1.3452   19.489   0.8195   20.020   1.4776   18.828   1.8401   44.709   1.6525   43.335   2.1231 1.373642 2.690459 
1 1 1  -12   27   19 o  108.942   1.6794  120.585   2.4846  128.591   4.3745  110.061   5.7508  113.250   1.9314  104.633   2.7481 8.616585 3.358862 
1 1 1  -12   27   20 o   80.103   1.3833   64.926   1.5320   69.581   2.8047   59.323   3.3761   83.325   1.6830   76.881   2.1957 6.444656 2.766513 
1 1 1  -12   27   21 o   53.382   1.4243   29.001   1.0237   31.003   1.7787   26.287   2.4115   55.617   1.5990   51.146   2.3575 4.471485 2.848628 
1 1 1  -12   27   22 o   49.958   1.4268   25.435   0.9405   26.911   1.5821   23.270   2.3194   51.816   1.5266   48.101   2.4109 3.714756 2.853633 
1 1 1  -12   27   23 o   76.689   1.5373   58.959   1.5599   58.325   2.5713   59.938   3.9659   76.248   1.6861   77.131   2.5709 -0.8829422 3.074514 
1 1 1  -12   27   24 o  141.389   2.0478  203.911   3.8340  211.934   6.4389  192.101   9.4771  145.152   2.2180  137.626   3.4431 7.526337 4.095639 
1 1 1  -12   27   25 o   29.144   2.7134   10.090   0.8530   13.160   1.3947   5.2531   2.1965   36.183   1.9273   22.105   5.0730 14.07756 5.426753 
1 1 1  -12   27   26 o   46.947   1.7727   22.286   1.1082   22.383   1.8524   22.143   2.7587   47.164   1.9638   46.730   2.9517 0.4343872 3.545303 
1 1 1  -12   27   27 o   35.920   2.1454   12.844   1.0219   11.775   1.6558   14.567   2.6696   34.123   2.4262   37.718   3.5389 -3.594860 4.290714 
1 1 1  -12   27   28 o   67.667   1.5416   46.355   1.4371   46.820   2.5498   45.754   3.2932   68.153   1.8706   67.181   2.4510 0.9715500 3.083261 
1 1 1  -12   27   29 o   35.155   2.2733   12.259   1.0764   10.251   1.7541   15.449   2.7863   31.687   2.7679   38.623   3.6071 -6.935997 4.546693 
1 1 1  -12   27   30 o   24.370   3.6423   6.2582   1.1167   5.1763   1.7295   8.2299   3.1519   21.901   4.1002   26.838   6.0210 -4.936392 7.284501 
1 1 1  -12   27   31 o   36.868   2.6105   14.309   1.2351   14.613   1.9968   13.815   3.2379   37.783   2.6424   35.954   4.5029 1.829628 5.220953 
1 1 1  -12   27   32 o   40.435   1.9068   16.765   1.0845   14.248   2.0490   19.596   2.3040   37.196   2.7544   43.674   2.6377 -6.478592 3.813681 
1 1 1  -12   27   33 o   18.288   3.1856   3.8343   0.8276   4.5588   1.5145   2.9614   1.8248   20.401   3.8524   16.175   5.0746 4.225924 6.371191 
1 1 1  -12   27   34 o   30.015   2.6891   9.6341   1.1306   9.7167   2.1074   9.5386   2.4392   30.313   3.4761   29.717   4.1039 0.5955620 5.378231 
1 1 1  -12   27   35 o   9.6848   3.0448  -0.5532   0.7945  -1.6005   1.3025   1.0844   2.0367   6.9151   3.3125   12.455   5.1099 -5.539403 6.089592 
1 1 1  -12   27   36 o   24.096   3.3005   6.7076   1.0789   6.5188   1.9231   6.9489   2.4576   24.293   3.9581   23.899   5.2826 0.3934708 6.600918 
1 1 1  -12   27   37 o   13.335   3.7334   1.5427   1.0821   0.4946   2.1750   2.5805   2.1535   11.688   5.0586   14.982   5.4920 -3.293976 7.466702 
1 1 1  -12   27   38 o   20.212   3.2590   4.9698   0.9445   6.2976   1.7971   3.4990   1.9907   23.777   3.7791   16.647   5.3106 7.130854 6.517921 
1 1 1  -12   28    1 o  101.324   2.0291  102.095   2.8865  114.131   6.3621   92.098   5.2838  106.746   2.9800   95.902   2.7548 10.84401 4.058280 
1 1 1  -12   28    2 o   77.320   2.2284   59.915   2.4353   62.162   4.8660   57.664   4.8753   78.774   3.0886   75.866   3.2131 2.908569 4.456839 
1 1 1  -12   28    3 o   96.726   2.2717   93.582   3.0974  105.757   6.4819   82.440   5.9320  102.744   3.1544   90.707   3.2699 12.03664 4.543376 
1 1 1  -12   28    4 o  185.482   3.0030  344.716   7.8584  333.557   14.982  357.025   16.527  182.350   4.1081  188.615   4.3812 -6.264969 6.005958 
1 1 1  -12   28    5 o   64.983   2.0923   41.937   1.9082   48.820   4.2148   36.243   3.4867   69.812   3.0187   60.155   2.8981 9.656616 4.184673 
1 1 1  -12   28    6 o  143.800   2.5905  207.334   5.2583  226.821   10.752  188.682   10.291  150.422   3.5739  137.177   3.7511 13.24500 5.181064 
1 1 1  -12   28    7 o   90.712   2.0456   82.815   2.6027   88.974   4.9951   76.115   5.4344   94.262   2.6496   87.161   3.1174 7.100380 4.091276 
1 1 1  -12   28    8 o  222.650   3.3238  496.837   14.801  496.837   14.801  ?   ?   222.650   3.3238  ?   ?       ?      ? 
1 1 1  -12   28    9 o   72.103   2.0898   52.037   3.0136   52.037   3.0136  ?   ?    72.103   2.0898  ?   ?       ?      ? 
1 1 1  -12   28   10 o   87.376   2.0445   76.419   3.5727   76.419   3.5727  ?   ?    87.376   2.0445  ?   ?       ?      ? 
1 1 1  -12   28   11 o   40.977   1.2744   17.772   0.6124   14.054   1.7357   19.799   0.9462   37.464   2.3165   44.490   1.0634 -7.026157 2.548898 
1 1 1  -12   28   12 o  103.639   1.3996  106.482   1.9885  114.800   4.7524  100.497   3.4191  107.071   2.2193  100.207   1.7060 6.863632 2.799225 
1 1 1  -12   28   13 o   57.533   1.4467   31.658   1.0356   38.449   3.0904   28.235   1.5575   61.947   2.4944   53.119   1.4661 8.828827 2.893329 
1 1 1  -12   28   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   28   15 o   68.293   1.2714   46.911   1.1273   47.573   1.8309   45.850   2.9338   68.946   1.3278   67.640   2.1686 1.305321 2.542845 
1 1 1  -12   28   16 o   70.387   1.3990   49.612   1.3095   49.493   2.1780   49.791   3.2840   70.308   1.5489   70.466   2.3302 -0.1571960 2.798026 
1 1 1  -12   28   17 o  104.151   1.5679  108.673   2.2199  108.116   3.8154  109.449   5.3084  103.878   1.8365  104.424   2.5418 -0.5458832 3.135804 
1 1 1  -12   28   18 o   49.046   1.3042   23.012   0.8568   18.463   1.3763   30.517   2.2702   42.930   1.6029   55.162   2.0578 -12.23146 2.608403 
1 1 1  -12   28   19 o   99.637   1.5748  101.281   2.0759  107.953   3.5144   91.653   5.0719  103.789   1.6930   95.484   2.6559 8.305115 3.149598 
1 1 1  -12   28   20 o   89.520   1.5405   81.346   1.8216   84.778   3.0505   76.259   4.5220   91.966   1.6585   87.074   2.5966 4.892159 3.081091 
1 1 1  -12   28   21 o  102.168   1.6210  106.316   2.1882  111.894   3.6803   98.135   5.3975  105.626   1.7421   98.709   2.7340 6.917068 3.241904 
1 1 1  -12   28   22 o   59.260   1.4202   35.014   1.1029   34.124   1.7879   36.446   2.8785   58.340   1.5323   60.180   2.3915 -1.840633 2.840320 
1 1 1  -12   28   23 o   18.186   2.8391   3.4965   0.7011   3.5574   1.2534   3.4191   1.5913   18.435   3.5254   17.937   4.4513 0.4978504 5.678224 
1 1 1  -12   28   24 o   38.142   1.8346   14.810   0.9472   15.486   1.6466   13.895   2.2303   39.235   2.0984   37.049   3.0099 2.186634 3.669169 
1 1 1  -12   28   25 f   81.006   1.5444   67.236   1.6345   71.399   2.7218   60.976   4.0919   84.332   1.6137   77.680   2.6338 6.652016 3.088880 
1 1 1  -12   28   26 o   75.497   1.6623   57.330   1.6336   56.534   2.6388   58.623   4.2885   74.978   1.7598   76.016   2.8208 -1.038361 3.324698 
1 1 1  -12   28   27 f   21.348   3.0819   5.8397   0.8746   8.4111   1.3271   0.8694   2.5651   28.839   2.3009   13.858   5.7183 14.98024 6.163877 
1 1 1  -12   28   28 o   50.600   1.9538   26.672   1.2128   28.118   1.8985   24.115   3.3577   52.814   1.7973   48.386   3.4697 4.427708 3.907554 
1 1 1  -12   28   29 o   32.927   2.3928   11.202   0.9779   11.231   1.5206   11.148   2.7402   33.268   2.2854   32.585   4.2047 0.6832695 4.785667 
1 1 1  -12   28   30 o   56.734   1.9113   31.156   1.3959   26.001   2.1443   40.772   3.9997   50.628   2.1176   62.839   3.1825 -12.21078 3.822671 
1 1 1  -12   28   31 o   24.012   3.6367   6.1521   1.0833   5.1732   1.6497   8.0241   3.1549   21.860   3.9149   26.164   6.1300 -4.304333 7.273452 
1 1 1  -12   28   32 o   17.100   3.9993   3.2050   1.0612   3.2317   1.6282   3.1549   3.0474   16.918   4.6642   17.282   6.4978 -0.3640003 7.998510 
1 1 1  -12   28   33 o   38.163   2.0096   15.104   1.0777   12.647   2.0490   17.830   2.2733   34.844   2.9403   41.481   2.7401 -6.636845 4.019153 
1 1 1  -12   28   34 o   9.0146   2.9218  -1.5186   0.8637   0.4700   1.9292  -3.1304   1.5636   11.385   4.8411   6.6437   3.2729 4.741738 5.843674 
1 1 1  -12   28   35 o   28.319   2.4318   8.5433   0.9671   7.1670   1.7940   10.153   2.0982   25.842   3.4712   30.796   3.4066 -4.954487 4.863552 
1 1 1  -12   28   36 o   7.0405   2.4512  -2.7410   0.7958  -2.2702   1.8586  -3.0935   1.3916   8.0546   3.8820   6.0263   2.9939 2.028255 4.902404 
1 1 1  -12   28   37 o   15.204   3.8695   2.6502   1.1351   3.9076   2.1350   1.2227   2.4238   17.496   5.4891   12.912   5.4553 4.583696 7.738920 
1 1 1  -12   28   38 o   21.249   3.2844   5.4613   0.9568   5.4190   1.8217   5.5081   2.0152   21.337   4.4179   21.161   4.8610 0.1760864 6.568717 
1 1 1  -12   29    1 o  104.026   2.1598  109.149   3.1387  118.266   5.9535   98.983   6.6386  108.671   2.7393   99.382   3.3399 9.288467 4.319562 
1 1 1  -12   29    2 o  127.375   2.2895  162.521   4.1169  161.003   7.9380  164.155   8.5524  126.766   3.1310  127.984   3.3412 -1.217865 4.578949 
1 1 1  -12   29    3 o  145.481   2.6161  211.938   5.3639  206.564   10.162  217.946   11.360  143.547   3.5397  147.416   3.8531 -3.868317 5.232193 
1 1 1  -12   29    4 o  129.948   2.4646  169.318   4.5274  174.701   9.0470  163.925   9.0624  132.021   3.4264  127.874   3.5435 4.147034 4.929117 
1 1 1  -12   29    5 o  149.304   2.6686  222.248   5.5783  208.045   10.135  239.637   12.408  144.057   3.5175  154.551   4.0142 -10.49312 5.337269 
1 1 1  -12   29    6 o   53.865   2.1369   29.143   1.5982   29.758   2.9000   28.388   3.5604   54.511   2.6600   53.218   3.3451 1.292511 4.273798 
1 1 1  -12   29    7 o   80.427   2.1488   64.928   2.3850   65.704   4.2486   63.934   5.4374   80.997   2.6227   79.857   3.4045 1.139351 4.297537 
1 1 1  -12   29    8 o  148.310   2.6089  220.308   7.7384  220.308   7.7384  ?   ?   148.310   2.6089  ?   ?       ?      ? 
1 1 1  -12   29    9 o   84.469   2.0694   71.427   3.4959   71.427   3.4959  ?   ?    84.469   2.0694  ?   ?       ?      ? 
1 1 1  -12   29   10 o   61.421   2.0781   37.770   2.5528   37.770   2.5528  ?   ?    61.421   2.0781  ?   ?       ?      ? 
1 1 1  -12   29   11 o  102.486   2.1162  105.173   4.3377  105.173   4.3377  ?   ?   102.486   2.1162  ?   ?       ?      ? 
1 1 1  -12   29   12 o   57.567   1.6347   34.067   1.0991   30.748   3.2809   35.740   1.6527   55.370   2.9627   59.764   1.3827 -4.393589 3.269477 
1 1 1  -12   29   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   29   14 o   42.088   1.2159   17.273   0.6864   15.366   1.1213   20.281   1.7695   39.181   1.4309   44.994   1.9663 -5.813286 2.431856 
1 1 1  -12   29   15 o  110.603   1.5138  125.022   2.2670  138.811   4.0427  107.419   5.1610  117.729   1.7170  103.478   2.4938 14.25138 3.027672 
1 1 1  -12   29   16 o   65.489   1.2331   43.449   1.1071   46.682   1.9907   39.398   2.4945   68.282   1.4577   62.696   1.9893 5.586136 2.466222 
1 1 1  -12   29   17 o   64.274   1.3279   41.489   1.1338   41.791   1.8893   41.036   2.8355   64.598   1.4623   63.950   2.2169 0.6480904 2.655769 
1 1 1  -12   29   18 o   30.411   1.4663   9.1525   0.5936   8.6692   0.9738   9.9072   1.5206   29.414   1.6554   31.407   2.4208 -1.993904 2.932699 
1 1 1  -12   29   19 o   75.065   1.4724   57.534   1.4882   62.540   2.6051   50.863   3.4714   78.991   1.6490   71.138   2.4399 7.852333 2.944826 
1 1 1  -12   29   20 o   90.793   1.5474   84.593   1.8170   90.652   3.0013   75.298   4.6049   95.100   1.5780   86.486   2.6622 8.613693 3.094770 
1 1 1  -12   29   21 o   11.217   3.1681   0.4765   0.7552  -0.2826   1.2995   1.5299   1.8033   8.8179   3.8632   13.616   5.0222 -4.797749 6.336184 
1 1 1  -12   29   22 o   20.378   2.6811   4.1185   0.6976   3.2471   1.1028   5.6187   1.8985   17.641   3.2475   23.115   4.2670 -5.473694 5.362241 
1 1 1  -12   29   23 f   65.387   1.5918   41.007   1.2970   36.274   1.9507   50.399   3.8707   60.125   1.6222   70.649   2.7394 -10.52349 3.183695 
1 1 1  -12   29   24 o  113.077   1.8150  130.008   2.6624  133.036   4.3377  125.196   6.8936  115.042   1.8852  111.111   3.1021 3.930992 3.630033 
1 1 1  -12   29   25 o   11.580   3.2743   0.6321   0.8192   1.2349   1.3609  -0.2796   2.0582   11.989   4.3687   11.171   4.8783 0.8183136 6.548525 
1 1 1  -12   29   26 o   15.844   2.9974   2.5295   0.8060   4.0735   1.2534  -0.2519   2.2579   19.988   3.1353   11.701   5.1096 8.287391 5.994814 
1 1 1  -12   29   27 o   35.958   2.5060   13.490   1.1055   13.944   1.7203   12.675   3.0935   37.109   2.3179   34.806   4.4439 2.302277 5.012067 
1 1 1  -12   29   28 o   21.871   2.7631   5.0963   0.8055   5.2685   1.4162   4.8691   1.8678   22.646   3.1267   21.095   4.5565 1.551538 5.526102 
1 1 1  -12   29   29 o   25.896   2.7141   6.7380   0.9304   5.7446   1.4838   8.4081   2.4945   23.618   3.1412   28.173   4.4270 -4.555292 5.428214 
1 1 1  -12   29   30 o   42.553   2.3305   18.697   1.2994   18.407   2.1197   19.157   3.3577   42.454   2.4965   42.653   3.9361 -0.1993103 4.660995 
1 1 1  -12   29   31 o   14.751   3.8689   2.0525   1.0082   2.1443   1.5544   1.8831   2.8692   14.186   4.7003   15.316   6.1466 -1.130157 7.737781 
1 1 1  -12   29   32 o   45.333   2.4227   20.404   1.3632   17.449   2.0367   26.385   4.1226   41.206   2.4714   49.460   4.1676 -8.253433 4.845305 
1 1 1  -12   29   33 o   14.788   4.0361   1.8700   1.1574   2.5006   1.7142   0.5591   3.5635   15.019   4.9359   14.556   6.3873 0.4628344 8.072215 
1 1 1  -12   29   34 o   19.677   4.1246   4.6625   1.1362   4.6664   1.6620   4.6541   3.5912   20.269   4.2373   19.085   7.0778 1.184214 8.249175 
1 1 1  -12   29   35 o   15.743   4.3259   2.4416   1.2099   1.0598   1.8033   5.2593   3.6772   11.889   4.8313   19.596   7.1773 -7.707271 8.651832 
1 1 1  -12   29   36 o   32.603   2.3702   11.300   1.0765   13.099   2.4760   9.9164   1.9046   34.716   3.5661   30.491   3.1233 4.225216 4.740485 
1 1 1  -12   29   37 o   8.8805   2.9748  -1.6728   0.9989  -1.1520   1.9169  -2.2395   2.0859   9.1189   4.2609   8.6422   4.1523 0.4766874 5.949525 
1 1 1  -12   29   38 o   24.705   3.4259   7.4348   1.0428   7.3114   1.6343   7.6523   2.8815   25.881   3.1573   23.530   6.0809 2.351505 6.851736 
1 1 1  -12   30    1 o   81.728   2.0624   66.427   2.3680   76.846   5.1886   57.680   4.3561   87.577   2.9623   75.878   2.8704 11.69887 4.124883 
1 1 1  -12   30    2 o  131.277   2.3829  172.801   4.4188  185.217   8.9733  160.755   8.7060  135.931   3.3007  126.624   3.4378 9.307098 4.765779 
1 1 1  -12   30    3 o   84.367   2.2734   71.161   2.6954   68.632   5.0104   74.106   5.8337   82.759   3.0271   85.974   3.3927 -3.214775 4.546855 
1 1 1  -12   30    4 o  133.103   2.4316  177.711   4.5537  178.824   8.6231  176.465   9.6491  133.566   3.2280  132.639   3.6374 0.9265442 4.863181 
1 1 1  -12   30    5 o   97.180   2.1469   94.856   2.9137   97.020   5.3821   92.301   6.3529   98.412   2.7345   95.949   3.3105 2.462410 4.293860 
1 1 1  -12   30    6 o  103.282   2.0694  107.526   2.9870  115.126   5.6402   98.971   6.3498  107.205   2.6306   99.359   3.1954 7.846573 4.138890 
1 1 1  -12   30    7 o   64.330   1.8314   41.420   2.3562   41.420   2.3562  ?   ?    64.330   1.8314  ?   ?       ?      ? 
1 1 1  -12   30    8 o  112.315   2.3085  126.333   5.1855  126.333   5.1855  ?   ?   112.315   2.3085  ?   ?       ?      ? 
1 1 1  -12   30    9 o   69.273   2.2417   48.058   3.1058   48.058   3.1058  ?   ?    69.273   2.2417  ?   ?       ?      ? 
1 1 1  -12   30   10 o   81.939   2.4688   67.271   4.0458   67.271   4.0458  ?   ?    81.939   2.4688  ?   ?       ?      ? 
1 1 1  -12   30   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   30   12 o   10.878   2.6796   0.7081   0.4093   2.3839   1.5514   0.1075   0.5560   15.327   4.6534   6.4294   2.6583 8.897699 5.359127 
1 1 1  -12   30   13 o   87.753   1.2746   75.569   1.5463   90.860   3.6864   64.521   2.6634   95.234   1.9354   80.272   1.6590 14.96282 2.549158 
1 1 1  -12   30   14 o  104.307   1.5615  110.348   2.1655  115.645   3.6649  102.697   5.2931  107.456   1.7053  101.158   2.6162 6.298843 3.122939 
1 1 1  -12   30   15 o   60.696   1.3259   36.098   1.0522   33.442   1.6773   40.569   2.8232   57.792   1.4512   63.600   2.2195 -5.807289 2.651784 
1 1 1  -12   30   16 o   44.970   1.2508   20.506   0.7527   21.575   1.2872   19.000   1.8125   46.417   1.3865   43.523   2.0822 2.893871 2.501584 
1 1 1  -12   30   17 o   76.090   1.3503   57.874   1.3799   57.084   2.3194   59.035   3.4068   75.488   1.5363   76.693   2.2211 -1.205711 2.700607 
1 1 1  -12   30   18 o   18.760   2.5582   3.5092   0.6243   2.7126   1.0138   4.7862   1.6251   16.113   3.2596   21.407   3.9436 -5.293123 5.116405 
1 1 1  -12   30   19 o   15.175   2.3274   2.5261   0.5817   4.5035   0.9800  -0.3625   1.4316   21.169   2.3147   9.1818   4.0385 11.98687 4.654818 
1 1 1  -12   30   20 o   81.504   1.5775   66.061   1.6376   64.073   2.5713   69.547   4.5097   79.936   1.6083   83.071   2.7144 -3.135315 3.155062 
1 1 1  -12   30   21 o   65.451   1.5732   42.576   1.3644   40.698   2.2303   45.536   3.5144   63.683   1.7511   67.219   2.6141 -3.535259 3.146408 
1 1 1  -12   30   22 o   22.986   2.8070   5.9355   0.6821   6.6478   0.9984   4.3991   2.1535   25.723   1.9407   20.250   5.2679 5.472851 5.614013 
1 1 1  -12   30   23 o   31.421   2.1267   10.146   0.8675   10.651   1.4285   9.3665   2.2088   32.523   2.1961   30.319   3.6426 2.204742 4.253376 
1 1 1  -12   30   24 o   27.399   2.5200   7.6584   0.8839   7.6493   1.4100   7.6739   2.3685   27.511   2.5627   27.288   4.3399 0.2232895 5.040021 
1 1 1  -12   30   25 o   61.012   1.7819   37.318   1.4223   36.111   2.2979   39.279   3.7325   59.883   1.9186   62.141   3.0032 -2.258072 3.563762 
1 1 1  -12   30   26 o   22.477   3.3582   5.7250   0.9403   6.6079   1.4684   4.1533   2.6143   25.468   2.8829   19.485   6.0662 5.982368 6.716361 
1 1 1  -12   30   27 o   13.905   3.5816   1.6600   0.9079   2.1995   1.4285   0.7188   2.4914   14.420   4.4831   13.389   5.5870 1.031112 7.163230 
1 1 1  -12   30   28 o   30.501   2.5559   9.2979   0.9391   8.5617   1.3916   10.826   2.8877   29.022   2.3975   31.981   4.5147 -2.958576 5.111852 
1 1 1  -12   30   29 o   23.924   3.6508   6.3815   0.9645   6.5157   1.3609   6.0549   3.3116   25.227   2.6973   22.620   6.7851 2.607796 7.301530 
1 1 1  -12   30   30 o   12.887   3.4932   1.3367   0.7809   0.9554   1.1643   2.1135   2.3716   10.688   4.0168   15.085   5.7161 -4.396991 6.986306 
1 1 1  -12   30   31 o   12.396   3.3454  -0.6478   1.1120   2.6604   1.6466  -7.5295   3.4253   15.456   4.8148   9.3352   4.6459 6.120642 6.690807 
1 1 1  -12   30   32 o   18.145   3.8104   3.7498   1.1693   5.2593   1.7940   0.9247   3.3577   21.696   4.2872   14.595   6.3004 7.101010 7.620728 
1 1 1  -12   30   33 o   16.703   4.0450   3.0243   1.0543   3.2747   1.4746   2.3962   3.6987   16.955   4.3321   16.452   6.8325 0.5027485 8.090081 
1 1 1  -12   30   34 o   14.869   3.7519   1.9057   1.0914   3.2809   1.5176  -1.6159   3.8861   16.821   4.4439   12.917   6.0464 3.903337 7.503774 
1 1 1  -12   30   35 o   23.261   3.5128   7.3481   1.2346   10.758   2.0244   2.0183   3.1642   31.652   3.1980   14.871   6.2555 16.78074 7.025581 
1 1 1  -12   30   36 o   14.791   4.0984   2.3131   1.1756   2.5252   1.7357   1.8678   3.6434   14.582   4.9668   15.001   6.5206 -0.4196033 8.196769 
1 1 1  -12   30   37 o   9.5149   3.2669  -1.1218   0.8960  -0.6513   1.1796  -2.6081   3.7263   7.4369   3.4234   11.593   5.5651 -4.155972 6.533751 
1 1 1  -12   31    1 o   90.481   2.2211   82.156   2.8348   84.105   5.4927   80.078   5.8583   91.601   2.9982   89.360   3.2779 2.240578 4.442272 
1 1 1  -12   31    2 o   53.510   2.1520   27.995   1.5530   32.794   3.9506   24.886   2.5590   57.176   3.4548   49.843   2.5670 7.333092 4.304070 
1 1 1  -12   31    3 o  256.079   4.0018  662.152   14.463  689.110   28.382  634.140   29.491  261.487   5.4271  250.671   5.8825 10.81639 8.003518 
1 1 1  -12   31    4 f   64.177   2.4618   41.378   2.2276   37.082   4.3960   45.791   4.5158   60.787   3.6159   67.567   3.3418 -6.779575 4.923628 
1 1 1  -12   31    5 o  230.746   4.0825  536.866   13.285  549.574   27.949  525.352   25.322  233.265   5.9908  228.227   5.5476 5.037231 8.164957 
1 1 1  -12   31    6 o  115.801   2.9714  133.898   4.8192  146.009   10.724  124.013   8.7521  120.490   4.4503  111.112   3.9384 9.377182 5.942765 
1 1 1  -12   31    7 o   28.230   3.8740   8.0056   2.1873   8.0056   2.1873  ?   ?    28.230   3.8740  ?   ?       ?      ? 
1 1 1  -12   31    8 o   58.986   3.1222   34.904   3.6833   34.904   3.6833  ?   ?    58.986   3.1222  ?   ?       ?      ? 
1 1 1  -12   31    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   31   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   31   11 o   82.154   2.0417   67.624   3.3546   67.624   3.3546  ?   ?    82.154   2.0417  ?   ?       ?      ? 
1 1 1  -12   31   12 o  131.983   2.2473  174.640   5.9320  174.640   5.9320  ?   ?   131.983   2.2473  ?   ?       ?      ? 
1 1 1  -12   31   13 o   22.202   2.1145   4.7162   0.5267   5.5910   1.8063   4.3561   0.7434   23.551   3.8350   20.853   1.7825 2.697657 4.228999 
1 1 1  -12   31   14 o   84.009   1.5070   70.844   1.7866   72.769   3.4806   68.813   3.6710   85.193   2.0428   82.825   2.2161 2.367798 3.014003 
1 1 1  -12   31   15 o  134.286   1.7335  182.342   3.0806  187.211   5.1425  175.067   7.6831  136.654   1.8816  131.917   2.9121 4.736404 3.467070 
1 1 1  -12   31   16 o   79.720   1.3968   65.135   1.4793   71.295   2.5467   56.598   3.5297   84.364   1.5093   75.076   2.3508 9.288261 2.793619 
1 1 1  -12   31   17 o   46.938   1.3591   20.549   0.7958   16.961   1.1827   27.931   2.4330   41.147   1.4372   52.730   2.3071 -11.58289 2.718102 
1 1 1  -12   31   18 o   41.414   1.5360   16.444   0.8139   14.316   1.2503   20.413   2.3316   37.788   1.6544   45.041   2.5884 -7.252956 3.071926 
1 1 1  -12   31   19 o   78.725   1.5840   61.314   1.5377   59.044   2.3409   65.661   4.4820   76.746   1.5251   80.705   2.7768 -3.958687 3.168047 
1 1 1  -12   31   20 f   25.204   1.8911   6.3344   0.6223   6.1041   1.0015   6.7123   1.6435   24.648   2.0315   25.759   3.1902 -1.110529 3.782114 
1 1 1  -12   31   21 o   30.488   1.9158   9.2815   0.7610   8.9672   1.2227   9.7997   2.0152   29.869   2.0467   31.106   3.2393 -1.237183 3.831678 
1 1 1  -12   31   22 o   56.453   1.5734   32.154   1.1658   32.379   1.9139   31.804   2.9829   56.789   1.6850   56.118   2.6577 0.6715889 3.146887 
1 1 1  -12   31   23 o   36.328   2.0104   13.379   0.9223   13.422   1.4531   13.305   2.5252   36.523   1.9892   36.133   3.4943 0.3896828 4.020822 
1 1 1  -12   31   24 o   65.961   1.7400   44.319   1.4800   45.352   2.3962   42.652   3.8707   67.146   1.7843   64.776   2.9878 2.370842 3.480022 
1 1 1  -12   31   25 o   19.955   3.2131   4.4181   0.8545   5.1732   1.3793   3.1887   2.2456   22.518   3.0627   17.393   5.6495 5.125252 6.426282 
1 1 1  -12   31   26 o   42.743   2.0268   19.256   1.0643   20.853   1.6865   16.524   2.8846   45.472   1.8544   40.014   3.6045 5.458008 4.053525 
1 1 1  -12   31   27 o   34.788   2.7457   12.693   1.1345   12.872   1.7142   12.343   3.3546   35.588   2.4084   33.987   4.9351 1.600475 5.491412 
1 1 1  -12   31   28 o   30.469   2.7343   9.5253   0.9737   9.1638   1.4316   10.294   3.0443   30.005   2.3855   30.933   4.9209 -0.9274578 5.468609 
1 1 1  -12   31   29 o   25.599   3.7153   8.1325   1.0539   9.5140   1.5176   4.9920   3.4499   30.516   2.4865   20.682   7.0023 9.833891 7.430696 
1 1 1  -12   31   30 o   48.840   1.7717   24.917   1.1119   26.428   1.8217   22.548   2.8539   51.078   1.7832   46.602   3.0620 4.476013 3.543380 
1 1 1  -12   31   31 o   36.560   2.5708   13.709   1.1600   12.577   1.7541   15.919   3.4253   34.958   2.5088   38.161   4.4880 -3.202213 5.141610 
1 1 1  -12   31   32 o   15.647   3.4365   2.7201   0.8562   3.2778   1.3701   1.7910   2.2825   17.128   4.0570   14.167   5.5479 2.960567 6.873017 
1 1 1  -12   31   33 o   23.787   4.1411   7.1405   1.3066   7.8121   1.9538   5.7846   3.9444   26.934   3.6270   20.640   7.4458 6.294001 8.282202 
1 1 1  -12   31   34 o   21.557   3.6040   6.0398   1.2141   8.5094   1.9446   1.9354   3.2317   28.084   3.4621   15.030   6.3222 13.05397 7.208027 
1 1 1  -12   31   35 o   28.546   4.3031   10.524   1.3919   10.893   2.0091   9.6922   4.5312   31.944   3.1447   25.147   8.0111 6.797215 8.606198 
1 1 1  -12   31   36 o   24.554   4.0075   6.8340   1.1183   5.2869   1.5575   10.774   3.9659   21.923   3.5522   27.185   7.1848 -5.262333 8.014925 
1 1 1  -12   31   37 o   22.626   3.8445   6.4577   1.1001   6.0703   1.6466   7.2376   3.3147   23.359   3.5246   21.894   6.8336 1.465183 7.688984 
1 1 1  -12   32    1 o   85.494   2.3217   73.352   2.8038   73.955   5.4712   72.717   5.7508   85.863   3.1860   85.125   3.3778 0.7381592 4.643330 
1 1 1  -12   32    2 f   96.105   2.4739   93.081   3.3103   96.577   6.0918   88.919   7.2499   98.128   3.1040   94.082   3.8530 4.046486 4.947761 
1 1 1  -12   32    3 o   57.112   2.6886   32.670   2.1639   28.788   4.1042   36.999   4.5773   53.531   3.8335   60.692   3.7709 -7.160820 5.377276 
1 1 1  -12   32    4 o  230.363   3.7502  536.297   12.163  552.161   23.332  519.020   25.408  234.048   4.9844  226.678   5.6045 7.369827 7.500350 
1 1 1  -12   32    5 o   90.259   2.9784   81.929   3.7991   80.840   7.4066   83.076   7.7998   89.654   4.1307   90.865   4.2920 -1.211006 5.956806 
1 1 1  -12   32    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   32    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   32    8 o   54.453   2.4343   29.728   2.6511   29.728   2.6511  ?   ?    54.453   2.4343  ?   ?       ?      ? 
1 1 1  -12   32    9 f   31.845   3.0002   10.184   1.9108   10.184   1.9108  ?   ?    31.845   3.0002  ?   ?       ?      ? 
1 1 1  -12   32   10 o   54.992   2.0641   30.305   2.2702   30.305   2.2702  ?   ?    54.992   2.0641  ?   ?       ?      ? 
1 1 1  -12   32   11 o   46.700   1.8386   21.848   1.7172   21.848   1.7172  ?   ?    46.700   1.8386  ?   ?       ?      ? 
1 1 1  -12   32   12 o   44.474   2.3761   19.845   2.1135   19.845   2.1135  ?   ?    44.474   2.3761  ?   ?       ?      ? 
1 1 1  -12   32   13 o   58.863   1.1783   33.370   0.8436   39.116   2.5805   30.579   1.2534   62.453   2.0659   55.274   1.1338 7.178654 2.356609 
1 1 1  -12   32   14 o   98.749   1.4307   95.598   1.9215  111.873   4.7862   84.683   3.2102  105.575   2.2667   91.922   1.7462 13.65268 2.861308 
1 1 1  -12   32   15 f   54.456   1.1737   29.050   0.8293   27.006   1.3117   32.563   2.2548   51.935   1.2629   56.978   1.9787 -5.042507 2.347369 
1 1 1  -12   32   16 o   61.139   1.3456   36.836   1.0862   34.492   1.7572   40.630   2.8447   58.673   1.4974   63.604   2.2362 -4.930866 2.691290 
1 1 1  -12   32   17 o   33.705   1.5890   11.259   0.7310   10.436   1.2411   12.439   1.7787   32.248   1.9243   35.162   2.5292 -2.914505 3.178046 
1 1 1  -12   32   18 o   73.593   1.4709   54.153   1.4015   53.358   2.2487   55.468   3.7202   72.955   1.5412   74.231   2.5058 -1.276283 2.941818 
1 1 1  -12   32   19 o   62.363   1.4211   38.748   1.1557   37.690   1.8616   40.480   3.0474   61.312   1.5182   63.415   2.4028 -2.103203 2.842195 
1 1 1  -12   32   20 o   38.149   1.6735   13.599   0.7749   11.474   1.1305   18.229   2.4637   33.816   1.6715   42.481   2.8998 -8.664852 3.347067 
1 1 1  -12   32   21 o   20.637   2.9659   4.4808   0.7933   4.6172   1.2995   4.2670   2.0367   21.351   3.0431   19.923   5.0918 1.427574 5.931868 
1 1 1  -12   32   22 o   21.317   3.0211   4.9221   0.8033   5.4036   1.2780   4.1073   2.1627   23.111   2.7648   19.522   5.3727 3.589190 6.042298 
1 1 1  -12   32   23 o   88.906   1.6248   79.317   1.7985   78.139   2.7802   81.476   5.0934   88.199   1.5761   89.613   2.8419 -1.414299 3.249640 
1 1 1  -12   32   24 o   18.615   3.3108   3.7758   0.8429   4.0827   1.3824   3.2963   2.1596   19.642   3.6554   17.588   5.5212 2.054716 6.621548 
1 1 1  -12   32   25 o   27.429   2.8345   7.8312   0.8645   7.6861   1.2657   8.1439   2.7279   27.552   2.2968   27.305   5.1828 0.2473087 5.668961 
1 1 1  -12   32   26 o   37.423   2.3444   14.246   1.0662   13.830   1.6128   15.056   3.1457   36.944   2.1828   37.902   4.1499 -0.9575729 4.688897 
1 1 1  -12   32   27 o   45.017   1.9790   21.236   1.1711   23.307   1.9968   18.297   2.8324   47.967   2.0814   42.066   3.3666 5.901005 3.958060 
1 1 1  -12   32   28 o   32.287   2.5025   10.463   0.9788   9.6031   1.4561   12.227   2.9860   30.699   2.3716   33.874   4.4074 -3.175434 5.004996 
1 1 1  -12   32   29 o   12.169   3.4862   0.9580   0.7465   1.0168   1.0168   0.7956   2.8078   10.515   3.7817   13.824   5.8576 -3.309704 6.972301 
1 1 1  -12   32   30 o   48.028   2.2349   24.936   1.3268   27.427   2.1350   20.847   3.5051   51.893   2.0572   44.164   3.9683 7.729164 4.469863 
1 1 1  -12   32   31 o   15.186   3.9798   2.1987   1.0244   2.4668   1.4408   1.5391   3.5451   14.851   4.4796   15.521   6.5794 -0.6694231 7.959596 
1 1 1  -12   32   32 o   58.090   2.1993   35.253   1.6220   34.492   2.5590   36.569   4.4298   57.964   2.2074   58.215   3.8047 -0.2509270 4.398673 
1 1 1  -12   32   33 f   17.246   4.4988   3.3951   1.2836   2.6388   1.9108   4.9428   3.9107   15.158   5.2097   19.334   7.3360 -4.175791 8.997654 
1 1 1  -12   32   34 o   21.444   4.3760   5.8699   1.2866   5.2193   1.9476   7.1363   3.7908   20.884   4.7663   22.005   7.3402 -1.121010 8.751934 
1 1 1  -12   32   35 o   26.394   3.6135   8.7985   1.1949   10.055   1.9630   6.8444   3.0536   30.519   3.2161   22.270   6.4720 8.248997 7.227022 
1 1 1  -12   32   36 o   11.129   3.8610  -2.1236   0.8223  -3.7294   1.0168   4.6633   4.2977   4.3251   2.2029   17.933   7.4010 -13.60769 7.721912 
1 1 1  -12   33    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   33    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   33    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   33    4 o   89.201   3.4801   0.0000   0.0000  ?   ?    79.983   6.2085  ?   ?    89.201   3.4801      ?      ? 
1 1 1  -12   33    5 o  104.434   2.4136  110.098   3.5361  117.184   6.7615  102.328   7.4127  108.015   3.1299  100.853   3.6750 7.162125 4.827188 
1 1 1  -12   33    6 o  111.378   2.5727  124.554   3.9962  122.112   7.2468  127.555   8.9088  110.226   3.2873  112.529   3.9584 -2.302856 5.145422 
1 1 1  -12   33    7 o   16.033   4.1025   2.6911   1.3210   2.6911   1.3210  ?   ?    16.033   4.1025  ?   ?       ?      ? 
1 1 1  -12   33    8 o   39.163   2.4513   15.385   1.9200   15.385   1.9200  ?   ?    39.163   2.4513  ?   ?       ?      ? 
1 1 1  -12   33    9 o   35.040   2.8317   12.331   1.9845   12.331   1.9845  ?   ?    35.040   2.8317  ?   ?       ?      ? 
1 1 1  -12   33   10 o   65.478   1.8556   42.959   2.4299   42.959   2.4299  ?   ?    65.478   1.8556  ?   ?       ?      ? 
1 1 1  -12   33   11 o   64.148   2.1885   41.278   2.8078   41.278   2.8078  ?   ?    64.148   2.1885  ?   ?       ?      ? 
1 1 1  -12   33   12 o   76.707   2.0605   59.016   3.1611   59.016   3.1611  ?   ?    76.707   2.0605  ?   ?       ?      ? 
1 1 1  -12   33   13 o   82.095   2.0095   67.596   3.2993   67.596   3.2993  ?   ?    82.095   2.0095  ?   ?       ?      ? 
1 1 1  -12   33   14 o   75.027   1.2562   56.545   1.2840   55.735   3.0321   57.139   2.2272   74.531   2.0341   75.524   1.4745 -0.9928741 2.512310 
1 1 1  -12   33   15 o   33.496   1.5017   11.688   0.6324   12.927   1.0291   9.7137   1.6404   35.921   1.4325   31.071   2.6399 4.850590 3.003458 
1 1 1  -12   33   16 o   34.895   1.5526   12.939   0.6812   15.231   1.1428   9.5570   1.6865   38.987   1.4656   30.804   2.7376 8.183056 3.105189 
1 1 1  -12   33   17 o   81.259   1.5034   65.936   1.5168   64.936   2.3378   67.784   4.3192   80.492   1.4522   82.026   2.6328 -1.534546 3.006769 
1 1 1  -12   33   18 o   43.271   1.4942   17.968   0.8524   15.040   1.3455   23.028   2.3255   38.715   1.7377   47.826   2.4312 -9.110649 2.988389 
1 1 1  -12   33   19 o   44.990   1.6227   20.747   0.9484   22.060   1.5698   18.742   2.3962   46.889   1.6739   43.092   2.7803 3.796955 3.245314 
1 1 1  -12   33   20 o   38.289   1.7927   15.451   0.8196   16.933   1.2749   12.783   2.2948   41.081   1.5517   35.497   3.2323 5.583931 3.585472 
1 1 1  -12   33   21 o   39.033   1.8284   15.986   0.9087   17.947   1.5084   13.016   2.2856   42.262   1.7845   35.803   3.1918 6.458557 3.656818 
1 1 1  -12   33   22 o   27.393   2.2195   7.4984   0.8149   6.9274   1.3425   8.3804   2.0736   26.168   2.5651   28.619   3.6228 -2.450718 4.438939 
1 1 1  -12   33   23 o   28.078   2.2651   7.8674   0.8071   7.3851   1.2534   8.7398   2.2671   27.031   2.3184   29.126   3.8920 -2.094860 4.530212 
1 1 1  -12   33   24 o   19.377   3.4997   3.1916   0.8638   1.1090   1.2134   8.3374   2.9983   11.304   4.1247   27.449   5.6549 -16.14482 6.999354 
1 1 1  -12   33   25 o   43.620   1.9276   18.289   1.0150   16.024   1.4868   23.163   3.1979   39.841   1.8660   47.399   3.3734 -7.557964 3.855123 
1 1 1  -12   33   26 o   20.614   3.5914   4.3674   0.9498   3.1949   1.4469   6.6079   2.7648   17.106   4.2441   24.122   5.7948 -7.015341 7.182740 
1 1 1  -12   33   27 f   14.434   3.3606   1.6493   0.9629   3.4191   1.5053  -1.4930   2.6726   17.630   4.3013   11.238   5.1646 6.391790 6.721170 
1 1 1  -12   33   28 o   21.482   3.4738   5.1478   0.8931   5.3023   1.3025   4.8107   2.8416   22.688   2.8705   20.275   6.3269 2.412853 6.947636 
1 1 1  -12   33   29 f   53.008   2.0335   29.456   1.3359   30.459   2.0982   27.697   3.6772   54.766   1.9156   51.250   3.5875 3.515999 4.066923 
1 1 1  -12   33   30 o   24.881   3.7019   6.8370   0.9765   6.4666   1.3486   7.8090   3.5389   24.998   2.6975   24.763   6.8949 0.2341423 7.403756 
1 1 1  -12   33   31 o   58.214   2.2540   36.374   1.6199   38.529   2.5651   32.680   4.3960   61.408   2.0886   55.020   3.9949 6.387653 4.507953 
1 1 1  -12   33   32 o   11.548   3.7481  -0.3036   1.1267  -0.4362   1.6343  -0.0092   3.6280   9.3135   4.1885   13.782   6.2168 -4.468078 7.496137 
1 1 1  -12   33   33 o   14.858   4.0577   1.2322   1.0613  -0.9923   1.5022   6.5864   3.6157   8.1848   3.8040   21.530   7.1687 -13.34536 8.115475 
1 1 1  -12   33   34 o   15.729   4.3739   2.5917   1.1586   2.2272   1.5759   3.6035   4.3745   13.964   4.7327   17.494   7.3569 -3.529866 8.747764 
1 1 1  -12   33   35 o   16.827   4.4326   3.5617   1.2964   3.1519   1.9476   4.3776   3.8769   15.907   5.2613   17.746   7.1352 -1.839252 8.865288 
1 1 1  -12   33   36 o   18.778   4.5350   4.6943   1.2140   4.0704   1.6189   6.5649   4.8538   18.272   4.4625   19.285   7.8962 -1.013464 9.070000 
1 1 1  -12   34    1 o   83.648   2.2968   70.463   2.6934   72.066   5.0473   68.628   5.7754   84.705   2.9793   82.592   3.4963 2.113281 4.593551 
1 1 1  -12   34    2 o  151.669   2.8948  232.038   6.2059  238.172   12.325  225.816   12.500  153.715   4.0090  149.624   4.1771 4.091034 5.789696 
1 1 1  -12   34    3 o   34.033   3.3944   11.957   1.5680   14.810   3.2164   9.2436   3.0597   38.315   4.1973   29.751   5.3357 8.564299 6.788775 
1 1 1  -12   34    4 o   24.475   4.1802   6.3133   1.4307   5.4589   2.7187   7.2622   3.0198   22.741   5.9205   26.210   5.9028 -3.469009 8.360329 
1 1 1  -12   34    5 o  109.729   2.3912  121.033   3.7082  126.787   7.6247  115.584   7.2192  112.264   3.3959  107.195   3.3673 5.069450 4.782359 
1 1 1  -12   34    6 o  111.748   2.4213  125.309   3.8153  134.182   8.1070  117.421   7.2069  115.456   3.5109  108.039   3.3353 7.416771 4.842565 
1 1 1  -12   34    7 o  102.099   2.2220  104.531   4.5373  104.531   4.5373  ?   ?   102.099   2.2220  ?   ?       ?      ? 
1 1 1  -12   34    8 o   25.558   3.2574   6.5741   1.6650   6.5741   1.6650  ?   ?    25.558   3.2574  ?   ?       ?      ? 
1 1 1  -12   34    9 o   88.958   1.9494   79.334   3.4683   79.334   3.4683  ?   ?    88.958   1.9494  ?   ?       ?      ? 
1 1 1  -12   34   10 o   35.677   2.9621   12.807   2.1135   12.807   2.1135  ?   ?    35.677   2.9621  ?   ?       ?      ? 
1 1 1  -12   34   11 o   92.615   2.1411   86.062   3.9659   86.062   3.9659  ?   ?    92.615   2.1411  ?   ?       ?      ? 
1 1 1  -12   34   12 o   21.004   4.0192   4.6111   1.6282   4.6111   1.6282  ?   ?    21.004   4.0192  ?   ?       ?      ? 
1 1 1  -12   34   13 o   77.929   2.1563   60.970   3.3608   60.970   3.3608  ?   ?    77.929   2.1563  ?   ?       ?      ? 
1 1 1  -12   34   14 o   68.747   1.2208   45.291   1.0701   55.754   3.0781   39.715   1.6404   74.523   2.0652   62.971   1.3025 11.55238 2.441673 
1 1 1  -12   34   15 o   35.196   1.4986   12.390   0.7431   13.680   1.5944   11.265   1.3916   36.901   2.1604   33.492   2.0776 3.408840 2.997227 
1 1 1  -12   34   16 o   43.574   1.3026   19.516   0.7555   21.630   1.3117   16.644   1.7818   46.457   1.4118   40.690   2.1894 5.767071 2.605133 
1 1 1  -12   34   17 o   27.989   2.0955   8.2273   0.6697   8.8043   1.0015   7.0625   2.0214   29.624   1.6903   26.355   3.8349 3.268929 4.190914 
1 1 1  -12   34   18 o   78.550   1.5423   60.914   1.4984   58.254   2.2825   65.996   4.3622   76.220   1.4973   80.879   2.6968 -4.658890 3.084554 
1 1 1  -12   34   19 o   38.387   1.7486   14.462   0.8729   13.222   1.3793   16.601   2.3777   36.271   1.9014   40.503   2.9352 -4.232006 3.497291 
1 1 1  -12   34   20 o   43.751   1.7216   18.537   0.9629   16.417   1.4838   22.456   2.7433   40.415   1.8357   47.088   2.9130 -6.672733 3.443111 
1 1 1  -12   34   21 o   24.301   2.2990   5.9665   0.7477   5.7631   1.2442   6.2730   1.8739   23.865   2.6067   24.737   3.7876 -0.8724766 4.597913 
1 1 1  -12   34   22 o   11.266   3.3264   0.3055   0.8560   0.8632   1.3425  -0.6758   2.3624   11.056   4.2701   11.476   5.1015 -0.4191284 6.652702 
1 1 1  -12   34   23 o   13.372   3.3024   1.5532   0.6477   1.7725   0.8694   0.9124   2.5405   12.908   3.3421   13.836   5.6969 -0.9273739 6.604810 
1 1 1  -12   34   24 o   20.595   3.6281   4.1577   0.9111   2.9061   1.3148   6.9827   2.9676   16.383   4.0341   24.806   6.0315 -8.422251 7.256230 
1 1 1  -12   34   25 o   9.9722   3.0283  -0.6465   0.8373   0.8878   1.2749  -3.5819   2.4392   10.857   4.1684   9.0870   4.3938 1.770401 6.056512 
1 1 1  -12   34   26 o   35.445   2.2534   13.295   1.0153   14.346   1.6589   11.637   2.6173   37.586   2.2068   33.303   3.9296 4.282730 4.506814 
1 1 1  -12   34   27 o   13.924   3.7850   1.6156   0.9388   1.3148   1.4223   2.1995   2.7617   12.090   4.4602   15.758   6.1166 -3.668268 7.570024 
1 1 1  -12   34   28 o   42.144   2.2052   17.800   1.1462   16.254   1.7265   20.853   3.4099   39.938   2.1614   44.349   3.8444 -4.411461 4.410328 
1 1 1  -12   34   29 o   18.813   3.6767   4.0094   0.9338   4.4237   1.3117   2.9860   3.2410   20.561   3.1899   17.065   6.6256 3.495733 7.353490 
1 1 1  -12   34   30 o   46.826   2.5224   24.554   1.3175   27.126   1.9845   19.473   3.9199   51.633   1.9217   42.018   4.6645 9.614723 5.044835 
1 1 1  -12   34   31 o   18.830   3.3278   4.1176   1.1182   6.7369   1.7080  -0.8479   3.2379   25.143   3.3967   12.516   5.7237 12.62641 6.655676 
1 1 1  -12   34   32 o   32.546   3.6971   12.927   1.2738   13.904   1.8862   10.896   3.9229   36.533   2.5815   28.558   6.9290 7.974796 7.394290 
1 1 1  -12   34   33 o   15.144   4.3082   2.3346   1.2770   2.2272   1.8801   2.5620   3.9813   14.111   5.1355   16.177   6.9187 -2.065216 8.616379 
1 1 1  -12   34   34 o   18.977   4.2623   4.7080   1.2575   5.0442   1.7879   3.9107   4.2394   20.620   4.4616   17.334   7.2637 3.285912 8.524513 
1 1 1  -12   34   35 o   10.949   3.7409  -0.9799   1.1101  -1.6773   1.5114   0.9492   4.1810   7.4404   3.5651   14.458   6.5779 -7.017837 7.481887 
1 1 1  -12   35    1 o   79.414   2.2529   62.808   2.5075   74.447   5.5818   53.315   4.5527   86.019   3.2445   72.810   3.1264 13.20938 4.505726 
1 1 1  -12   35    2 o   72.952   2.3144   53.735   2.3709   62.322   4.8261   45.444   4.6602   78.728   3.0650   67.176   3.4686 11.55177 4.628824 
1 1 1  -12   35    3 o   59.763   2.3241   35.990   1.9589   37.110   3.8031   34.800   4.0397   60.741   3.1306   58.785   3.4359 1.955784 4.648269 
1 1 1  -12   35    4 o   23.055   4.2201   5.6880   1.4219   7.1639   2.5866   3.8861   3.1580   26.124   5.1336   19.987   6.6996 6.137402 8.440294 
1 1 1  -12   35    5 o   31.522   2.4458   10.003   1.0869   10.211   2.2917   9.8150   2.0675   31.824   3.6006   31.220   3.3111 0.6038685 4.891610 
1 1 1  -12   35    6 o   32.629   2.3961   10.687   1.5636   10.687   1.5636  ?   ?    32.629   2.3961  ?   ?       ?      ? 
1 1 1  -12   35    7 o  126.325   2.3917  160.217   6.0426  160.217   6.0426  ?   ?   126.325   2.3917  ?   ?       ?      ? 
1 1 1  -12   35    8 o   99.883   2.1283  100.089   4.2516  100.089   4.2516  ?   ?    99.883   2.1283  ?   ?       ?      ? 
1 1 1  -12   35    9 o   59.483   2.2310   35.512   2.6542   35.512   2.6542  ?   ?    59.483   2.2310  ?   ?       ?      ? 
1 1 1  -12   35   10 o  111.702   2.3143  125.295   5.1702  125.295   5.1702  ?   ?   111.702   2.3143  ?   ?       ?      ? 
1 1 1  -12   35   11 o   53.280   2.3524   28.520   2.5068   28.520   2.5068  ?   ?    53.280   2.3524  ?   ?       ?      ? 
1 1 1  -12   35   12 o   46.593   2.2878   21.811   2.1320   21.811   2.1320  ?   ?    46.593   2.2878  ?   ?       ?      ? 
1 1 1  -12   35   13 o   49.768   1.9567   24.859   1.9476   24.859   1.9476  ?   ?    49.768   1.9567  ?   ?       ?      ? 
1 1 1  -12   35   14 o   18.153   5.1509   3.4775   1.9569   3.4775   1.9569  ?   ?    18.153   5.1509  ?   ?       ?      ? 
1 1 1  -12   35   15 o   29.493   1.8933   8.2578   0.6699   10.417   2.1320   7.2683   0.9769   32.076   3.3233   26.910   1.8151 5.166374 3.786669 
1 1 1  -12   35   16 o   9.6162   2.7255   0.4646   0.5293   0.2826   0.8602   0.7557   1.3763   8.2352   3.3403   10.997   4.3077 -2.761985 5.451010 
1 1 1  -12   35   17 o   64.628   1.3970   41.708   1.2143   40.538   2.0367   43.435   3.0075   63.567   1.6020   65.689   2.2892 -2.122093 2.794079 
1 1 1  -12   35   18 o   22.598   2.7033   5.4806   0.6823   5.8061   1.0168   4.8169   2.0736   24.020   2.1166   21.176   4.9750 2.844097 5.406555 
1 1 1  -12   35   19 o   68.770   1.5972   47.983   1.4194   49.020   2.3009   46.313   3.7048   69.870   1.6466   67.670   2.7374 2.200500 3.194475 
1 1 1  -12   35   20 o   13.013   2.9514   1.5841   0.6560   2.3163   1.0414   0.3379   1.7725   14.766   3.5623   11.261   4.7066 3.504385 5.902713 
1 1 1  -12   35   21 o   24.488   3.0633   7.1739   0.8601   9.0962   1.3640   3.8922   2.3286   30.009   2.2726   18.968   5.6896 11.04091 6.126661 
1 1 1  -12   35   22 o   22.185   3.1818   5.1303   0.7916   4.9551   1.1336   5.5357   2.6235   22.096   2.5651   22.274   5.8238 -0.1782894 6.363672 
1 1 1  -12   35   23 o   16.596   3.3346   2.7823   0.7488   2.0613   1.1489   4.1318   2.1504   13.888   3.9487   19.304   5.3746 -5.416289 6.669216 
1 1 1  -12   35   24 o   11.012   2.9438   0.2929   0.7437   1.7603   1.1336  -2.5068   2.1627   12.940   3.9877   9.0844   4.3315 3.855223 5.887594 
1 1 1  -12   35   25 o   43.135   2.1397   19.462   1.0877   20.140   1.6435   18.134   3.2164   44.642   1.8408   41.627   3.8634 3.015797 4.279483 
1 1 1  -12   35   26 o   18.248   3.1618   3.7766   0.9392   5.8337   1.4868   0.2488   2.5498   23.756   3.1294   12.740   5.4949 11.01608 6.323581 
1 1 1  -12   35   27 o   15.022   3.9789   1.9807   0.9220   2.0705   1.2257   1.7080   3.7202   13.805   4.1253   16.240   6.8049 -2.435855 7.957715 
1 1 1  -12   35   28 o   27.710   3.7066   8.8377   1.0593   9.0347   1.4868   8.3497   3.6833   29.651   2.5072   25.768   6.9763 3.883579 7.413136 
1 1 1  -12   35   29 o   9.3912   2.7622  -1.4044   0.7683   1.1612   1.0353  -8.7890   2.9798   10.881   3.8255   7.9012   3.9856 2.979894 5.524465 
1 1 1  -12   35   30 o   16.958   4.2536   3.2117   1.1755   3.0013   1.7695   3.6280   3.5021   16.107   4.9859   17.809   6.8929 -1.701353 8.507109 
1 1 1  -12   35   31 o   21.103   4.0792   5.2770   1.1243   4.6571   1.6773   6.5372   3.4099   20.183   4.2848   22.022   6.9425 -1.839432 8.158317 
1 1 1  -12   35   32 o   25.658   4.3581   7.6194   1.3027   5.6187   1.8401   12.469   4.4605   22.012   4.3343   29.305   7.5621 -7.293325 8.716187 
1 1 1  -12   35   33 o   17.616   4.5743   3.6530   1.2278   2.5620   1.7234   6.3560   4.2701   14.738   4.9492   20.494   7.6944 -5.756110 9.148670 
1 1 1  -12   35   34 o   35.774   3.8163   15.915   1.4301   16.515   2.1043   14.641   4.4636   39.535   2.6613   32.013   7.1535 7.522541 7.632504 
1 1 1  -12   36    1 o   38.257   2.8665   14.832   1.5377   14.451   3.2932   15.166   2.8846   37.760   4.3607   38.754   3.7217 -0.9939957 5.732900 
1 1 1  -12   36    2 o   66.947   2.6498   44.667   2.4456   49.969   5.8030   40.805   4.2271   70.265   4.1294   63.630   3.3216 6.634415 5.299507 
1 1 1  -12   36    3 o   39.693   2.9809   15.944   1.6723   15.289   3.2594   16.635   3.4345   38.859   4.1939   40.527   4.2373 -1.668606 5.961816 
1 1 1  -12   36    4 o   51.550   2.5884   26.666   1.8718   29.141   4.1318   24.616   3.4222   53.698   3.8473   49.402   3.4636 4.295654 5.176724 
1 1 1  -12   36    5 o   15.840   3.7119   2.3964   0.9812   1.7418   1.8985   3.0966   2.0306   14.292   5.1646   17.388   5.3328 -3.095839 7.423790 
1 1 1  -12   36    6 o   55.457   2.0025   30.846   2.2211   30.846   2.2211  ?   ?    55.457   2.0025  ?   ?       ?      ? 
1 1 1  -12   36    7 o   97.726   2.3529   95.911   4.5988   95.911   4.5988  ?   ?    97.726   2.3529  ?   ?       ?      ? 
1 1 1  -12   36    8 o   30.404   2.6219   9.2959   1.5944   9.2959   1.5944  ?   ?    30.404   2.6219  ?   ?       ?      ? 
1 1 1  -12   36    9 o   93.771   2.2359   88.308   4.1933   88.308   4.1933  ?   ?    93.771   2.2359  ?   ?       ?      ? 
1 1 1  -12   36   10 o   37.377   2.4410   14.045   1.8248   14.045   1.8248  ?   ?    37.377   2.4410  ?   ?       ?      ? 
1 1 1  -12   36   11 f   27.758   3.4917   7.7937   1.9384   7.7937   1.9384  ?   ?    27.758   3.4917  ?   ?       ?      ? 
1 1 1  -12   36   12 o   55.144   2.4735   30.597   2.7279   30.597   2.7279  ?   ?    55.144   2.4735  ?   ?       ?      ? 
1 1 1  -12   36   13 o   12.754   5.1718   0.7465   2.0613   0.7465   2.0613  ?   ?    12.754   5.1718  ?   ?       ?      ? 
1 1 1  -12   36   14 o   26.781   3.1430   7.2530   1.6835   7.2530   1.6835  ?   ?    26.781   3.1430  ?   ?       ?      ? 
1 1 1  -12   36   15 o   10.980   2.2836   0.9563   0.4821  -0.9185   1.2780   2.0920   0.7741   7.8067   3.5808   14.153   2.8350 -6.345838 4.567219 
1 1 1  -12   36   16 f   54.411   1.5161   29.843   1.1628   31.384   2.2702   28.226   2.3839   55.870   2.0317   52.952   2.2510 2.917919 3.032256 
1 1 1  -12   36   17 o   39.557   1.5376   15.525   0.7889   14.816   1.2564   16.721   2.1197   38.419   1.6352   40.695   2.6044 -2.276070 3.075161 
1 1 1  -12   36   18 o   37.622   1.6829   14.050   0.8006   13.449   1.2442   15.136   2.2456   36.592   1.7001   38.653   2.9048 -2.061909 3.365745 
1 1 1  -12   36   19 o   20.255   3.0104   4.6665   0.7588   5.6156   1.1858   2.9798   2.1074   23.565   2.5160   16.945   5.4699 6.619724 6.020832 
1 1 1  -12   36   20 o   46.081   1.6209   20.255   0.9155   17.685   1.3548   25.608   2.8232   41.947   1.6149   50.215   2.8111 -8.268883 3.241876 
1 1 1  -12   36   21 o   13.823   3.0056   1.6585   0.7811   3.1887   1.2718  -0.7772   2.0244   17.257   3.7880   10.390   4.6676 6.867429 6.011285 
1 1 1  -12   36   22 o   62.197   1.7649   39.559   1.3225   40.130   2.0122   38.464   3.8584   63.144   1.5933   61.251   3.1497 1.893299 3.529764 
1 1 1  -12   36   23 o   12.503   3.4295   1.1443   0.8553   1.4131   1.4469   0.7557   2.0920   12.449   4.5078   12.556   5.1697 -0.1066608 6.858979 
1 1 1  -12   36   24 o   21.005   3.4505   5.1059   0.8806   5.8061   1.2718   3.5297   2.8631   23.837   2.6677   18.172   6.3644 5.664646 6.900918 
1 1 1  -12   36   25 o   16.548   4.2114   2.2912   1.0177   1.0199   1.4131   5.5634   3.6372   11.418   4.3872   21.677   7.1900 -10.25900 8.422786 
1 1 1  -12   36   26 o   38.937   2.3588   16.245   1.1519   17.609   1.8647   14.042   3.0136   41.568   2.2430   36.305   4.1504 5.262573 4.717692 
1 1 1  -12   36   27 o   13.962   3.9974   1.4396   0.9404   1.1213   1.2749   2.3347   3.5850   11.273   4.2098   16.650   6.7966 -5.376982 7.994778 
1 1 1  -12   36   28 o   19.301   3.7669   4.3248   1.0406   4.9551   1.5206   2.9583   3.2963   21.625   3.5159   16.976   6.6632 4.648716 7.533891 
1 1 1  -12   36   29 o   12.205   3.8211   0.0029   1.0293  -1.0015   1.4715   2.3409   3.4253   8.1860   3.7893   16.225   6.6366 -8.038766 7.642224 
1 1 1  -12   36   30 f   11.128   3.5545  -0.4875   1.1071   0.4485   1.6282  -2.4760   3.4591   10.582   4.4709   11.675   5.5271 -1.093010 7.108995 
1 1 1  -12   36   31 o   23.959   4.2657   7.4575   1.2955   7.8950   1.8309   6.3990   4.4298   27.090   3.3793   20.827   7.8335 6.263128 8.531325 
1 1 1  -12   36   32 o   13.462   4.0622   1.1430   1.1624   0.1874   1.7265   3.1119   3.5574   10.324   4.4882   16.600   6.7723 -6.275878 8.124491 
1 1 1  -12   36   33 o   25.259   4.2839   8.2196   1.3127   7.8705   1.8924   9.0102   4.2854   26.764   3.5352   23.753   7.8044 3.011290 8.567755 
1 1 1  -12   36   34 o   14.686   4.2945   2.2983   1.2496   1.9108   1.7879   3.1979   4.1503   13.134   4.9671   16.237   7.0071 -3.103326 8.589041 
1 1 1  -12   37    1 o   43.836   2.6387   19.475   1.6238   22.874   3.3423   16.263   3.1580   47.593   3.5114   40.080   3.9397 7.513168 5.277371 
1 1 1  -12   37    2 o   43.023   2.4774   18.620   1.4952   19.682   3.2778   17.729   2.7494   44.122   3.7145   41.925   3.2790 2.196522 4.954743 
1 1 1  -12   37    3 o  112.141   2.7663  126.803   4.3523  134.375   9.5416  120.453   8.0026  115.123   4.1441  109.159   3.6655 5.963844 5.532616 
1 1 1  -12   37    4 o   23.377   4.5431   5.8119   1.5507   6.6263   3.2225   5.0565   2.9891   24.856   6.4339   21.898   6.4159 2.957743 9.086219 
1 1 1  -12   37    5 o   48.879   2.5739   23.860   1.7555   27.611   4.0120   20.942   3.1212   52.222   3.8414   45.537   3.4271 6.684853 5.147894 
1 1 1  -12   37    6 o   36.690   2.2398   13.520   1.6435   13.520   1.6435  ?   ?    36.690   2.2398  ?   ?       ?      ? 
1 1 1  -12   37    7 o   74.165   2.2078   55.244   3.2747   55.244   3.2747  ?   ?    74.165   2.2078  ?   ?       ?      ? 
1 1 1  -12   37    8 o   24.179   3.1890   5.9013   1.5421   5.9013   1.5421  ?   ?    24.179   3.1890  ?   ?       ?      ? 
1 1 1  -12   37    9 o   21.082   4.4969   4.7002   1.8401   4.7002   1.8401  ?   ?    21.082   4.4969  ?   ?       ?      ? 
1 1 1  -12   37   10 o   32.254   2.9240   10.494   1.8862   10.494   1.8862  ?   ?    32.254   2.9240  ?   ?       ?      ? 
1 1 1  -12   37   11 o   54.720   1.8919   30.059   2.0705   30.059   2.0705  ?   ?    54.720   1.8919  ?   ?       ?      ? 
1 1 1  -12   37   12 o   19.083   3.7393   3.8216   1.3763   3.8216   1.3763  ?   ?    19.083   3.7393  ?   ?       ?      ? 
1 1 1  -12   37   13 o   25.057   4.0825   6.3990   2.0459   6.3990   2.0459  ?   ?    25.057   4.0825  ?   ?       ?      ? 
1 1 1  -12   37   14 o   21.456   5.0828   4.9336   2.1504   4.9336   2.1504  ?   ?    21.456   5.0828  ?   ?       ?      ? 
1 1 1  -12   37   15 o   43.048   2.9258   18.748   2.5190   18.748   2.5190  ?   ?    43.048   2.9258  ?   ?       ?      ? 
1 1 1  -12   37   16 o   19.104   2.9597   4.1170   0.6776   2.6849   2.0951   4.8015   1.0015   16.379   5.4569   21.829   2.2939 -5.449942 5.919426 
1 1 1  -12   37   17 o   9.3938   2.7564   0.2622   0.5896   0.3533   1.0230   0.1382   1.3916   8.9823   3.6429   9.8053   4.1377 -0.8230629 5.512857 
1 1 1  -12   37   18 o   42.435   1.6968   18.132   0.9141   17.956   1.4408   18.438   2.5006   42.263   1.7045   42.607   2.9345 -0.3443489 3.393628 
1 1 1  -12   37   19 o   31.533   2.2165   10.815   0.8661   12.979   1.4531   7.6216   2.1443   35.880   2.0249   27.187   3.9435 8.692518 4.433009 
1 1 1  -12   37   20 o   17.545   3.0453   2.9058   0.6760   1.6927   0.9953   5.4743   2.1074   12.680   3.6982   22.410   4.8393 -9.730021 6.090620 
1 1 1  -12   37   21 o   20.212   2.9234   5.2691   0.8117   7.7660   1.2227   0.3379   2.4146   27.696   2.2073   12.728   5.4142 14.96727 5.846826 
1 1 1  -12   37   22 o   30.799   2.6439   9.9241   0.9495   10.061   1.4162   9.6461   2.8815   31.496   2.2482   30.103   4.7861 1.392336 5.287829 
1 1 1  -12   37   23 o   22.424   3.3901   5.5554   0.8651   5.7446   1.2472   5.1272   2.8232   23.720   2.6291   21.128   6.2497 2.591928 6.780222 
1 1 1  -12   37   24 o   36.377   2.2004   13.870   1.0143   14.503   1.6312   12.829   2.6819   37.788   2.1584   34.965   3.8351 2.823761 4.400734 
1 1 1  -12   37   25 o   29.848   2.7971   9.7323   1.0079   10.368   1.6159   8.6784   2.6788   31.820   2.5391   27.876   4.9847 3.943966 5.594133 
1 1 1  -12   37   26 o   20.365   3.7608   4.2845   0.9380   3.1089   1.3486   6.9704   3.0812   16.740   4.0633   23.989   6.3295 -7.249155 7.521525 
1 1 1  -12   37   27 o   16.989   4.0243   2.9759   0.9888   1.9354   1.4500   5.2070   3.1089   13.473   4.5397   20.506   6.6461 -7.033138 8.048564 
1 1 1  -12   37   28 o   24.155   3.7888   6.9399   1.0660   7.3544   1.5421   6.0119   3.4529   26.587   2.9002   21.724   7.0006 4.863031 7.577603 
1 1 1  -12   37   29 o   20.897   4.1091   4.9372   1.0871   3.8615   1.5759   7.3298   3.5051   18.348   4.3542   23.445   6.9700 -5.096762 8.218248 
1 1 1  -12   37   30 o   14.673   4.2106   1.9654   1.1933   1.7971   1.7326   2.3378   3.8339   13.222   4.9137   16.124   6.8391 -2.901989 8.421258 
1 1 1  -12   37   31 o   13.377   4.1139   1.0360   1.1658   0.1321   1.6712   3.1212   3.8554   10.083   4.3996   16.671   6.9528 -6.587517 8.227854 
1 1 1  -12   37   32 o   15.647   4.1210   1.8323   1.0877  -0.5806   1.5452   7.5694   3.6741   8.7374   3.9815   22.556   7.2166 -13.81878 8.242069 
1 1 1  -12   37   33 f   20.894   4.4369   5.6179   1.2346   4.6510   1.7756   7.8244   4.0520   19.624   4.5994   22.164   7.5888 -2.539103 8.873801 
1 1 1  -12   38    1 o   55.757   2.4070   31.722   1.8679   35.248   3.5482   27.802   3.9444   59.127   3.0005   52.388   3.7646 6.738583 4.814068 
1 1 1  -12   38    2 o   14.958   4.3726   0.5558   1.5391  -0.7188   3.0812   1.8278   3.0751   13.416   5.9120   16.501   6.4440 -3.084900 8.745148 
1 1 1  -12   38    3 o   89.226   2.4894   80.650   3.1341   86.065   6.2269   75.163   6.3099   92.287   3.3737   86.165   3.6615 6.122955 4.978799 
1 1 1  -12   38    4 o   84.497   2.6164   71.314   3.0549   80.606   7.2131   64.487   5.2992   89.101   4.0477   79.894   3.3164 9.206573 5.232814 
1 1 1  -12   38    5 o   33.147   3.6484   12.033   1.5393   8.2360   3.4345   15.117   2.7894   27.653   6.3417   38.641   3.6093 -10.98847 7.296880 
1 1 1  -12   38    6 o   18.354   4.3604   3.5666   1.5790   3.5666   1.5790  ?   ?    18.354   4.3604  ?   ?       ?      ? 
1 1 1  -12   38    7 o   38.094   2.7378   14.623   2.0859   14.623   2.0859  ?   ?    38.094   2.7378  ?   ?       ?      ? 
1 1 1  -12   38    8 o   53.444   2.2705   28.720   2.4269   28.720   2.4269  ?   ?    53.444   2.2705  ?   ?       ?      ? 
1 1 1  -12   38    9 o   29.704   2.6682   8.8934   1.5852   8.8934   1.5852  ?   ?    29.704   2.6682  ?   ?       ?      ? 
1 1 1  -12   38   10 o   56.733   2.3636   32.391   2.6819   32.391   2.6819  ?   ?    56.733   2.3636  ?   ?       ?      ? 
1 1 1  -12   38   11 o   26.640   4.2033   7.2407   2.2395   7.2407   2.2395  ?   ?    26.640   4.2033  ?   ?       ?      ? 
1 1 1  -12   38   12 o   32.822   3.4677   10.930   2.2764   10.930   2.2764  ?   ?    32.822   3.4677  ?   ?       ?      ? 
1 1 1  -12   38   13 o   31.977   2.4930   10.310   1.5944   10.310   1.5944  ?   ?    31.977   2.4930  ?   ?       ?      ? 
1 1 1  -12   38   14 o   20.273   4.1512   4.3561   1.6251   4.3561   1.6251  ?   ?    20.273   4.1512  ?   ?       ?      ? 
1 1 1  -12   38   15 o   18.507   4.7227   3.6741   1.7541   3.6741   1.7541  ?   ?    18.507   4.7227  ?   ?       ?      ? 
1 1 1  -12   38   16 f   21.452   2.8906   5.0086   0.6313   4.3530   2.2426   5.2654   0.8786   20.029   5.4529   22.876   1.9204 -2.846907 5.781123 
1 1 1  -12   38   17 o   32.520   2.2136   10.737   1.0112   11.259   2.1965   10.291   1.8739   33.217   3.3063   31.823   2.9443 1.393539 4.427207 
1 1 1  -12   38   18 o   10.426   2.8896   0.6661   0.6068   0.9400   0.9830   0.2243   1.5852   10.346   3.7186   10.506   4.4240 -0.1602068 5.779222 
1 1 1  -12   38   19 o   23.427   2.8645   6.2005   0.7265   6.9120   1.0783   4.7309   2.2272   26.163   2.0607   20.692   5.3454 5.470818 5.728904 
1 1 1  -12   38   20 o   21.360   2.8322   4.7125   0.7700   4.3008   1.2227   5.4129   2.0797   20.503   2.9817   22.217   4.8161 -1.714285 5.664407 
1 1 1  -12   38   21 o   9.6542   3.1443  -1.2069   0.7151  -2.1166   0.9953   1.1151   2.5405   5.3103   2.6152   13.998   5.7190 -8.687830 6.288586 
1 1 1  -12   38   22 o   37.755   2.5560   15.468   1.0967   16.727   1.6497   12.970   3.2717   40.645   2.0294   34.865   4.6919 5.779472 5.111937 
1 1 1  -12   38   23 o   39.467   2.3981   16.499   1.0553   17.065   1.5421   15.271   3.3423   41.069   1.8775   37.865   4.4135 3.203743 4.796271 
1 1 1  -12   38   24 o   25.915   3.5089   7.4633   1.0844   7.5418   1.6558   7.3144   3.1427   26.999   3.0664   24.831   6.3124 2.168474 7.017754 
1 1 1  -12   38   25 f   8.0434   2.7993  -2.3550   0.8073  -1.0260   1.0813  -6.2699   3.1857   6.7374   3.1601   9.3494   4.6216 -2.611979 5.598632 
1 1 1  -12   38   26 o   17.468   3.8302   3.1857   0.8866   2.3716   1.2718   5.0596   2.9276   14.601   4.1555   20.336   6.4354 -5.734878 7.660475 
1 1 1  -12   38   27 o   18.583   4.2339   3.6603   1.2032   1.8002   1.8801   6.9673   3.3423   13.663   5.1104   23.503   6.7520 -9.839133 8.467882 
1 1 1  -12   38   28 o   10.392   3.5596  -1.6424   1.0482  -2.1811   1.4561  -0.2580   3.7417   6.9489   3.3661   13.835   6.2731 -6.885753 7.119195 
1 1 1  -12   38   29 o   15.169   3.7763   1.5296   1.2459   3.8769   1.7265  -4.5558   4.4759   18.157   4.7137   12.181   5.9010 5.975975 7.552525 
1 1 1  -12   38   30 o   14.807   4.1806   2.0467   1.1371   0.7864   1.6804   4.6848   3.5174   11.114   4.6097   18.501   6.9757 -7.387245 8.361207 
1 1 1  -12   38   31 o   16.023   4.4015   2.8384   1.2625   1.7080   1.9016   5.0719   3.7571   13.078   5.0756   18.969   7.1925 -5.890697 8.803023 
1 1 1  -12   38   32 o   14.657   4.1572   2.0854   1.2717   2.6819   1.8217   0.7066   4.2117   14.883   5.0884   14.432   6.5755 0.4514380 8.314375 
1 1 1  -12   38   33 o   13.623   3.9534   1.3670   1.2629   2.5866   1.7725  -1.6558   4.3930   14.461   5.0131   12.785   6.1145 1.675263 7.906844 
1 1 1  -12   39    1 o   93.605   2.5949   88.846   3.4316   89.782   7.0687   87.964   6.6693   94.052   3.7579   93.158   3.5796 0.8937225 5.189880 
1 1 1  -12   39    2 f   21.394   4.3052   4.6282   1.5176   7.7230   3.0259   1.5145   3.0443   26.823   5.8045   15.965   6.3598 10.85877 8.610432 
1 1 1  -12   39    3 o   39.554   3.3315   15.746   1.8256   13.695   3.1703   18.530   4.3039   36.641   4.3262   42.466   5.0674 -5.825294 6.662913 
1 1 1  -12   39    4 o   75.697   2.6885   58.208   2.8776   57.545   5.7907   58.863   5.7201   75.254   3.8474   76.139   3.7563 -0.8851318 5.377052 
1 1 1  -12   39    5 o   13.014   5.1829   0.9585   2.0214   0.9585   2.0214  ?   ?    13.014   5.1829  ?   ?       ?      ? 
1 1 1  -12   39    6 o   40.804   2.8346   16.801   2.3132   16.801   2.3132  ?   ?    40.804   2.8346  ?   ?       ?      ? 
1 1 1  -12   39    7 o   48.045   2.2091   23.212   2.1228   23.212   2.1228  ?   ?    48.045   2.2091  ?   ?       ?      ? 
1 1 1  -12   39    8 o   13.540   4.9100   1.5759   1.7172   1.5759   1.7172  ?   ?    13.540   4.9100  ?   ?       ?      ? 
1 1 1  -12   39    9 o   14.368   4.7786   2.0214   1.6067   2.0214   1.6067  ?   ?    14.368   4.7786  ?   ?       ?      ? 
1 1 1  -12   39   10 o   20.288   4.2752   4.3622   1.6804   4.3622   1.6804  ?   ?    20.288   4.2752  ?   ?       ?      ? 
1 1 1  -12   39   11 f   46.935   2.6508   22.235   2.4883   22.235   2.4883  ?   ?    46.935   2.6508  ?   ?       ?      ? 
1 1 1  -12   39   12 o   38.209   3.0552   14.792   2.3347   14.792   2.3347  ?   ?    38.209   3.0552  ?   ?       ?      ? 
1 1 1  -12   39   13 o   34.660   3.1730   12.193   2.1995   12.193   2.1995  ?   ?    34.660   3.1730  ?   ?       ?      ? 
1 1 1  -12   39   14 f   36.929   3.2401   13.867   2.3931   13.867   2.3931  ?   ?    36.929   3.2401  ?   ?       ?      ? 
1 1 1  -12   39   15 o   20.216   5.4248   4.4513   2.2395   4.4513   2.2395  ?   ?    20.216   5.4248  ?   ?       ?      ? 
1 1 1  -12   39   16 o   33.277   3.3557   11.314   2.2333   11.314   2.2333  ?   ?    33.277   3.3557  ?   ?       ?      ? 
1 1 1  -12   39   17 o   6.7388   2.2177  -1.2550   0.5445  -2.4914   1.2503  -0.3011   0.9646   6.0780   2.9876   7.3996   3.2782 -1.321619 4.435403 
1 1 1  -12   39   18 o   27.913   2.0535   7.5673   0.7416   6.4358   1.1489   9.6276   2.0920   25.215   2.2782   30.611   3.4172 -5.395187 4.106993 
1 1 1  -12   39   19 o   34.988   2.0072   12.592   0.9111   12.887   1.4868   12.125   2.3531   35.692   2.0829   34.284   3.4318 1.407368 4.014473 
1 1 1  -12   39   20 o   15.283   3.5865   2.2583   0.7776   1.8893   1.1213   3.0935   2.5375   13.330   3.9373   17.236   5.9959 -3.905856 7.173045 
1 1 1  -12   39   21 o   43.827   1.9607   19.643   1.0757   19.602   1.6804   19.716   2.9891   44.029   1.9082   43.625   3.4259 0.4048843 3.921494 
1 1 1  -12   39   22 o   63.664   1.7839   40.633   1.3711   39.027   2.0552   43.853   4.1195   62.188   1.6524   65.140   3.1621 -2.952000 3.567805 
1 1 1  -12   39   23 o   14.078   3.7909   1.6111   0.9754   2.0736   1.4131   0.5806   3.1488   13.940   4.4771   14.216   6.1188 -0.2757559 7.581817 
1 1 1  -12   39   24 o   17.892   3.8754   3.3554   0.9187   2.6388   1.3240   4.9797   3.0013   15.421   4.1861   20.363   6.5233 -4.942314 7.750882 
1 1 1  -12   39   25 o   15.594   3.8228   2.3265   0.9660   1.0260   1.5022   4.6694   2.7064   11.495   4.5009   19.694   6.1804 -8.199619 7.645616 
1 1 1  -12   39   26 o   31.786   3.4193   11.498   1.1267   11.833   1.6220   10.737   3.6895   33.944   2.3892   29.629   6.4076 4.315470 6.838558 
1 1 1  -12   39   27 o   24.448   4.1265   7.5819   1.2937   8.5125   1.8985   5.5910   4.0612   28.324   3.3514   20.572   7.5419 7.751760 8.253024 
1 1 1  -12   39   28 o   17.223   4.2476   3.3046   1.1850   3.7171   1.6189   2.1780   4.4206   17.879   4.5221   16.568   7.1917 1.311111 8.495250 
1 1 1  -12   39   29 o   28.606   4.0459   9.7834   1.1101   9.3942   1.4868   10.930   4.3807   30.015   2.4769   27.196   7.7034 2.818365 8.091819 
1 1 1  -12   39   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   39   31 o   12.773   3.8774   0.9993   1.1361   1.3978   1.6251   0.0737   3.7755   12.043   4.6883   13.503   6.1772 -1.460135 7.754895 
1 1 1  -12   39   32 o   18.611   4.3131   4.6684   1.3419   5.2470   1.8801   3.2256   4.6879   20.759   4.6453   16.463   7.2686 4.295876 8.626220 
1 1 1  -12   40    1 o   43.622   2.9304   19.310   1.7998   21.396   3.8830   17.507   3.3546   45.788   4.2402   41.455   4.0461 4.332481 5.860879 
1 1 1  -12   40    2 o   69.691   2.5295   49.440   2.4779   52.411   4.7770   46.237   5.1487   71.944   3.3199   67.438   3.8173 4.505791 5.059059 
1 1 1  -12   40    3 o   65.249   2.4431   43.087   2.2494   45.014   4.7309   41.340   4.2885   66.613   3.5510   63.885   3.3564 2.727917 4.886218 
1 1 1  -12   40    4 o   40.829   3.2085   16.766   1.8026   14.896   3.0874   19.390   4.3315   38.239   4.0369   43.418   4.9881 -5.179100 6.417034 
1 1 1  -12   40    5 o   66.429   2.3122   44.403   3.0720   44.403   3.0720  ?   ?    66.429   2.3122  ?   ?       ?      ? 
1 1 1  -12   40    6 f   30.423   3.5039   9.3911   2.1320   9.3911   2.1320  ?   ?    30.423   3.5039  ?   ?       ?      ? 
1 1 1  -12   40    7 o   28.267   2.9941   8.0794   1.6927   8.0794   1.6927  ?   ?    28.267   2.9941  ?   ?       ?      ? 
1 1 1  -12   40    8 o   45.714   2.7250   21.102   2.4914   21.102   2.4914  ?   ?    45.714   2.7250  ?   ?       ?      ? 
1 1 1  -12   40    9 o   42.911   2.5593   18.579   2.1965   18.579   2.1965  ?   ?    42.911   2.5593  ?   ?       ?      ? 
1 1 1  -12   40   10 o   45.342   2.2764   20.711   2.0644   20.711   2.0644  ?   ?    45.342   2.2764  ?   ?       ?      ? 
1 1 1  -12   40   11 o   36.315   2.7451   13.336   1.9937   13.336   1.9937  ?   ?    36.315   2.7451  ?   ?       ?      ? 
1 1 1  -12   40   12 o   42.192   2.1188   17.928   1.7879   17.928   1.7879  ?   ?    42.192   2.1188  ?   ?       ?      ? 
1 1 1  -12   40   13 o   14.176   4.7373   1.9937   1.5790   1.9937   1.5790  ?   ?    14.176   4.7373  ?   ?       ?      ? 
1 1 1  -12   40   14 o   27.347   3.7238   7.6739   2.0367   7.6739   2.0367  ?   ?    27.347   3.7238  ?   ?       ?      ? 
1 1 1  -12   40   15 f   18.171   4.3042   3.5574   1.5421   3.5574   1.5421  ?   ?    18.171   4.3042  ?   ?       ?      ? 
1 1 1  -12   40   16 o   25.710   4.6122   7.1117   2.2856   7.1117   2.2856  ?   ?    25.710   4.6122  ?   ?       ?      ? 
1 1 1  -12   40   17 o   8.0753   2.4824  -0.7618   0.5871  -3.3208   1.7572   0.5222   0.8817   7.2806   3.5670   8.8699   3.4533 -1.589237 4.964736 
1 1 1  -12   40   18 f   41.240   1.9136   17.401   1.1056   20.801   2.2825   14.208   2.1443   45.211   2.5243   37.269   2.8767 7.941528 3.827183 
1 1 1  -12   40   19 o   8.4832   2.7799  -1.6097   0.8057  -0.1690   1.2380  -4.2947   2.3071   8.6628   3.7832   8.3035   4.0741 0.3592701 5.559771 
1 1 1  -12   40   20 o   13.061   3.3499   1.5143   0.7519   1.7449   1.1336   1.0598   2.2333   12.865   3.9924   13.258   5.3803 -0.3929081 6.699775 
1 1 1  -12   40   21 o   14.208   3.4919   1.9152   0.8243   2.3224   1.2196   1.0660   2.5436   14.604   4.0413   13.811   5.6958 0.7933912 6.983851 
1 1 1  -12   40   22 f   15.433   3.5101   2.4008   0.9391   3.4468   1.4561   0.5007   2.6450   17.676   4.1796   13.190   5.6403 4.485347 7.020109 
1 1 1  -12   40   23 o   24.667   3.5235   7.7309   1.0004   9.4249   1.4807   4.2025   3.0843   30.326   2.4413   19.008   6.6106 11.31760 7.046993 
1 1 1  -12   40   24 o   14.537   3.6577   1.9393   0.9061   2.5774   1.2564   0.2888   3.2502   15.220   4.0539   13.854   6.0895 1.365442 7.315457 
1 1 1  -12   40   25 o   22.236   3.9635   4.9856   1.0523   3.0321   1.4807   9.7843   3.6372   16.376   4.4186   28.097   6.5813 -11.72152 7.926999 
1 1 1  -12   40   26 o   11.341   3.5620  -0.3427   1.1249   0.6482   1.7510  -2.1228   3.1457   11.263   4.6907   11.419   5.3618 -0.1559248 7.123993 
1 1 1  -12   40   27 o   14.850   4.1781   1.8519   1.2764   2.6266   1.8432   0.1075   4.1503   15.136   5.1183   14.564   6.6053 0.5715580 8.356248 
1 1 1  -12   40   28 o   23.031   3.8283   7.3599   1.1623   9.0931   1.5882   2.6296   4.3346   29.445   2.6969   16.618   7.1660 12.82758 7.656670 
1 1 1  -12   40   29 f   12.722   3.9477   0.8724   1.0159   0.6175   1.3732   1.5974   3.9045   10.176   4.1888   15.267   6.6927 -5.091921 7.895440 
1 1 1  -12   40   30 o   26.973   4.2989   10.324   1.2123   11.133   1.6005   7.7998   4.9981   32.603   2.4545   21.343   8.2400 11.25995 8.597835 
1 1 1  -12   40   31 f   18.840   4.5188   4.0725   1.1340   2.1012   1.5514   9.4280   4.2148   13.449   4.6873   24.231   7.7270 -10.78243 9.037575 
1 1 1  -12   41    1 o   32.732   3.6324   11.285   1.5364   11.483   2.5835   10.995   3.7908   33.562   3.8490   31.902   6.1613 1.660006 7.264756 
1 1 1  -12   41    2 o   21.081   4.8638   4.3159   1.7894   6.9212   3.5666   1.6927   3.5912   25.111   6.8946   17.051   6.8624 8.060335 9.727677 
1 1 1  -12   41    3 o   37.731   4.0214   15.351   2.0182   18.967   3.9260   11.526   4.1533   42.959   4.5695   32.504   6.6187 10.45503 8.042871 
1 1 1  -12   41    4 o   67.509   2.4460   46.189   2.2508   45.527   3.8799   47.103   5.3606   67.097   2.8913   67.922   3.9462 -0.8255081 4.892025 
1 1 1  -12   41    5 o   11.352   4.6125   0.5745   1.6435   0.5745   1.6435  ?   ?    11.352   4.6125  ?   ?       ?      ? 
1 1 1  -12   41    6 o   47.118   2.4156   22.383   2.2764   22.383   2.2764  ?   ?    47.118   2.4156  ?   ?       ?      ? 
1 1 1  -12   41    7 o   56.143   2.1695   31.734   2.4361   31.734   2.4361  ?   ?    56.143   2.1695  ?   ?       ?      ? 
1 1 1  -12   41    8 o   35.020   3.2106   12.451   2.2487   12.451   2.2487  ?   ?    35.020   3.2106  ?   ?       ?      ? 
1 1 1  -12   41    9 o   10.953   4.7719  -0.2519   1.9599  -0.2519   1.9599  ?   ?    10.953   4.7719  ?   ?       ?      ? 
1 1 1  -12   41   10 o   23.631   4.8403   5.9904   2.2088   5.9904   2.2088  ?   ?    23.631   4.8403  ?   ?       ?      ? 
1 1 1  -12   41   11 o   56.883   2.5922   32.741   2.9491   32.741   2.9491  ?   ?    56.883   2.5922  ?   ?       ?      ? 
1 1 1  -12   41   12 o   30.689   3.1231   9.5908   1.9169   9.5908   1.9169  ?   ?    30.689   3.1231  ?   ?       ?      ? 
1 1 1  -12   41   13 o   45.364   2.7731   20.896   2.5160   20.896   2.5160  ?   ?    45.364   2.7731  ?   ?       ?      ? 
1 1 1  -12   41   14 o   17.468   5.7186   3.2133   2.3009   3.2133   2.3009  ?   ?    17.468   5.7186  ?   ?       ?      ? 
1 1 1  -12   41   15 o   13.223   5.4388   0.8233   2.3132   0.8233   2.3132  ?   ?    13.223   5.4388  ?   ?       ?      ? 
1 1 1  -12   41   16 o   12.901   5.1443   1.0783   1.9937   1.0783   1.9937  ?   ?    12.901   5.1443  ?   ?       ?      ? 
1 1 1  -12   41   17 o   37.270   2.9879   14.239   2.2272   14.239   2.2272  ?   ?    37.270   2.9879  ?   ?       ?      ? 
1 1 1  -12   41   18 o   11.996   3.3803   0.7977   0.7560   2.1043   2.2825   0.1505   1.1305   15.138   5.6370   8.8532   3.7323 6.284964 6.760586 
1 1 1  -12   41   19 o   11.673   3.0465   1.1256   0.6398   1.4285   0.9800   0.5560   1.8432   11.738   3.7242   11.609   4.8223 0.1286020 6.092968 
1 1 1  -12   41   20 o   18.061   3.3865   3.3699   0.7647   2.8109   1.1151   4.5896   2.4330   16.126   3.5533   19.996   5.7660 -3.870686 6.772948 
1 1 1  -12   41   21 o   10.231   3.2513  -0.6135   0.9545  -1.0107   1.6773  -0.0891   2.2149   8.9370   4.1005   11.526   5.0466 -2.588505 6.502508 
1 1 1  -12   41   22 o   43.414   2.3055   20.452   1.1404   21.959   1.7142   17.458   3.4068   46.530   1.8420   40.298   4.2271 6.231602 4.610977 
1 1 1  -12   41   23 o   19.618   3.6770   4.1735   0.8724   3.7386   1.2319   5.2285   2.9891   18.583   3.4438   20.653   6.4978 -2.069977 7.354043 
1 1 1  -12   41   24 o   9.9293   3.2138  -0.9619   0.9120   0.2550   1.2687  -4.0735   3.2440   9.3778   3.9537   10.481   5.0676 -1.102969 6.427516 
1 1 1  -12   41   25 o   13.706   3.4247   0.9666   1.0298   3.0812   1.4469  -4.2547   3.5727   16.453   4.3358   10.959   5.3023 5.493505 6.849310 
1 1 1  -12   41   26 o   25.356   3.8007   8.3386   1.0423   9.3634   1.4561   5.7569   3.6680   30.080   2.4204   20.632   7.2058 9.447964 7.601436 
1 1 1  -12   41   27 o   33.656   2.7929   11.986   1.0816   11.096   1.5667   13.971   3.4929   32.703   2.3954   34.609   5.0462 -1.905624 5.585887 
1 1 1  -12   41   28 o   15.586   3.6505   2.5316   1.0384   3.7540   1.4500  -0.5530   3.6587   18.049   4.1078   13.123   6.0357 4.926641 7.300972 
1 1 1  -12   41   29 o   17.013   4.3200   2.9619   1.1807   0.6697   1.7172   8.0056   3.7786   10.930   4.6036   23.095   7.3113 -12.16452 8.639973 
1 1 1  -12   41   30 o   17.018   4.1874   3.4263   1.2858   4.3315   1.7357   0.8387   4.9613   18.912   4.6216   15.123   6.9842 3.789097 8.374871 
1 1 1  -12   42    1 o   27.670   4.2534   7.9767   1.5329   6.3683   2.4668   10.617   4.0489   24.311   5.2237   31.030   6.7140 -6.719000 8.506752 
1 1 1  -12   42    2 o   16.035   4.2945   0.8904   1.5658  -2.7679   3.2809   4.2301   2.9952   11.970   5.5859   20.100   6.5244 -8.129372 8.588959 
1 1 1  -12   42    3 o   26.870   4.5058   8.0178   1.6787   8.9825   3.0167   6.8075   3.7847   28.928   5.4146   24.812   7.2035 4.115719 9.011549 
1 1 1  -12   42    4 o   26.234   3.1090   6.9827   1.6312   6.9827   1.6312  ?   ?    26.234   3.1090  ?   ?       ?      ? 
1 1 1  -12   42    5 o   61.575   2.1503   38.185   2.6481   38.185   2.6481  ?   ?    61.575   2.1503  ?   ?       ?      ? 
1 1 1  -12   42    6 o   15.287   4.9574   2.3747   1.7295   2.3747   1.7295  ?   ?    15.287   4.9574  ?   ?       ?      ? 
1 1 1  -12   42    7 o   21.762   4.3392   5.0411   1.8217   5.0411   1.8217  ?   ?    21.762   4.3392  ?   ?       ?      ? 
1 1 1  -12   42    8 o   45.566   2.9698   21.083   2.7064   21.083   2.7064  ?   ?    45.566   2.9698  ?   ?       ?      ? 
1 1 1  -12   42    9 o   37.551   3.1537   14.359   2.3685   14.359   2.3685  ?   ?    37.551   3.1537  ?   ?       ?      ? 
1 1 1  -12   42   10 o   20.944   5.3487   4.7985   2.2487   4.7985   2.2487  ?   ?    20.944   5.3487  ?   ?       ?      ? 
1 1 1  -12   42   11 o   33.883   3.5722   11.778   2.4207   11.778   2.4207  ?   ?    33.883   3.5722  ?   ?       ?      ? 
1 1 1  -12   42   12 o   17.952   5.6197   3.4652   2.2395   3.4652   2.2395  ?   ?    17.952   5.6197  ?   ?       ?      ? 
1 1 1  -12   42   13 o   33.550   3.8549   11.646   2.5866   11.646   2.5866  ?   ?    33.550   3.8549  ?   ?       ?      ? 
1 1 1  -12   42   14 o   18.886   5.5991   3.9322   2.2641   3.9322   2.2641  ?   ?    18.886   5.5991  ?   ?       ?      ? 
1 1 1  -12   42   15 o   35.767   2.8644   13.084   2.0490   13.084   2.0490  ?   ?    35.767   2.8644  ?   ?       ?      ? 
1 1 1  -12   42   16 o   26.018   3.3355   6.9827   1.7357   6.9827   1.7357  ?   ?    26.018   3.3355  ?   ?       ?      ? 
1 1 1  -12   42   17 o   9.2672   4.2833  -1.3179   1.8708  -1.3179   1.8708  ?   ?    9.2672   4.2833  ?   ?       ?      ? 
1 1 1  -12   42   18 f   16.990   2.6955   2.8777   0.5479   4.0305   1.7449   2.3501   0.7987   19.064   4.6185   14.917   2.7808 4.146694 5.391061 
1 1 1  -12   42   19 o   11.808   3.5297  -0.3175   1.0598   2.0767   2.4607  -2.1289   1.8616   15.181   5.8018   8.4362   4.0216 6.744617 7.059339 
1 1 1  -12   42   20 o   11.459   3.0081   0.8121   0.7131   1.7818   1.0936  -1.0045   2.0490   12.884   3.9061   10.034   4.5757 2.850007 6.016192 
1 1 1  -12   42   21 o   19.811   3.4602   4.2820   0.8543   4.1195   1.2503   4.6326   2.6972   19.883   3.1441   19.738   6.1650 0.1447315 6.920474 
1 1 1  -12   42   22 o   22.225   3.5035   6.0872   0.8776   6.9212   1.2257   3.9844   3.0904   25.976   2.3594   18.474   6.5979 7.501503 7.007092 
1 1 1  -12   42   23 o   21.708   3.6400   5.3668   0.9375   5.4036   1.3394   5.2808   3.1242   22.784   2.9393   20.631   6.6601 2.152761 7.279900 
1 1 1  -12   42   24 o   9.7495   3.2658  -2.1175   1.1407  -0.7404   1.7418  -4.7309   3.3055   9.3140   4.2397   10.185   4.9685 -0.8710251 6.531541 
1 1 1  -12   42   25 o   18.262   3.6908   3.9146   1.0117   4.6817   1.4346   2.0797   3.4314   20.920   3.4289   15.604   6.5368 5.315619 7.381514 
1 1 1  -12   42   26 f   20.639   4.1226   4.1432   0.9332   2.2856   1.2227   10.131   3.9414   14.154   4.0895   27.124   7.1597 -12.97049 8.245291 
1 1 1  -12   42   27 o   12.259   3.6327   0.5237   1.0414   1.6896   1.4377  -2.5405   3.7786   12.568   4.4990   11.951   5.7048 0.6165037 7.265411 
1 1 1  -12   42   28 o   18.759   3.8741   4.5070   1.1004   5.1087   1.6404   3.2809   3.3423   21.093   4.0326   16.424   6.6162 4.669237 7.748283 
1 1 1  -12   42   29 o   13.462   4.1889   1.0534   1.2002  -0.1352   1.6957   3.9322   4.1073   9.6847   4.3132   17.240   7.1822 -7.554839 8.377849 
1 1 1  -12   42   30 o   13.665   4.2672   1.3844   1.2037   0.1536   1.6620   4.6172   4.3653   9.8915   4.3510   17.438   7.3421 -7.546839 8.534465 
1 1 1  -12   43    1 o   23.019   4.3815   5.8044   1.5233   7.4312   2.3747   2.8938   4.2486   26.799   4.4305   19.239   7.5605 7.559839 8.763015 
1 1 1  -12   43    2 o   28.643   4.7565   9.1945   1.8932   9.7229   3.6250   8.6170   3.9629   29.662   6.3004   27.624   7.1276 2.038233 9.513019 
1 1 1  -12   43    3 o   24.165   5.2110   6.4596   1.9898   8.2637   4.0090   4.6817   3.9506   27.012   7.2624   21.318   7.4751 5.694132 10.42208 
1 1 1  -12   43    4 o   36.251   3.3134   13.403   2.4023   13.403   2.4023  ?   ?    36.251   3.3134  ?   ?       ?      ? 
1 1 1  -12   43    5 o   25.770   4.2260   6.8598   2.1780   6.8598   2.1780  ?   ?    25.770   4.2260  ?   ?       ?      ? 
1 1 1  -12   43    6 o   16.387   5.1174   2.8232   1.8586   2.8232   1.8586  ?   ?    16.387   5.1174  ?   ?       ?      ? 
1 1 1  -12   43    7 o   20.446   4.5773   4.5097   1.8248   4.5097   1.8248  ?   ?    20.446   4.5773  ?   ?       ?      ? 
1 1 1  -12   43    8 o   13.672   5.4418   1.1889   2.2272   1.1889   2.2272  ?   ?    13.672   5.4418  ?   ?       ?      ? 
1 1 1  -12   43    9 o   19.501   5.7592   4.1626   2.3992   4.1626   2.3992  ?   ?    19.501   5.7592  ?   ?       ?      ? 
1 1 1  -12   43   10 o   17.347   6.0356   3.0474   2.5713   3.0474   2.5713  ?   ?    17.347   6.0356  ?   ?       ?      ? 
1 1 1  -12   43   11 o   16.694   5.6919   2.8570   2.2794   2.8570   2.2794  ?   ?    16.694   5.6919  ?   ?       ?      ? 
1 1 1  -12   43   12 o   16.907   5.1407   3.0935   1.8924   3.0935   1.8924  ?   ?    16.907   5.1407  ?   ?       ?      ? 
1 1 1  -12   43   13 o   7.7248   3.6191  -1.3117   1.4039  -1.3117   1.4039  ?   ?    7.7248   3.6191  ?   ?       ?      ? 
1 1 1  -12   43   14 o   25.014   3.9852   6.5372   1.9937   6.5372   1.9937  ?   ?    25.014   3.9852  ?   ?       ?      ? 
1 1 1  -12   43   15 o   22.904   5.6968   5.9535   2.6020   5.9535   2.6020  ?   ?    22.904   5.6968  ?   ?       ?      ? 
1 1 1  -12   43   16 o   13.476   5.4578   1.1336   2.2917   1.1336   2.2917  ?   ?    13.476   5.4578  ?   ?       ?      ? 
1 1 1  -12   43   17 o   16.641   4.8360   3.0659   1.7050   3.0659   1.7050  ?   ?    16.641   4.8360  ?   ?       ?      ? 
1 1 1  -12   43   18 o   20.270   5.4128   4.7032   2.2364   4.7032   2.2364  ?   ?    20.270   5.4128  ?   ?       ?      ? 
1 1 1  -12   43   19 o   19.678   3.3171   4.0558   0.8103   5.5941   2.4515   3.2963   1.2104   21.930   5.5753   17.426   3.5956 4.503441 6.634163 
1 1 1  -12   43   20 o   23.814   2.4946   5.4361   0.7225   4.2885   1.0476   7.9872   2.3286   20.421   2.5649   27.207   4.2794 -6.786011 4.989184 
1 1 1  -12   43   21 o   12.897   3.4804   1.3926   0.7175   0.9830   1.0076   2.4054   2.4914   10.337   3.7599   15.456   5.8580 -5.118277 6.960828 
1 1 1  -12   43   22 o   14.517   3.8486   1.9438   0.9143   1.3578   1.3332   3.2225   2.9092   11.905   4.3255   17.129   6.3668 -5.223715 7.697110 
1 1 1  -12   43   23 o   16.489   3.7025   2.9663   0.9056   3.4591   1.2288   1.5852   3.4437   17.727   3.5913   15.250   6.4758 2.476110 7.404932 
1 1 1  -12   43   24 o   14.408   3.8808   1.9812   0.9724   2.1565   1.3609   1.5421   3.4068   13.842   4.3884   14.974   6.4020 -1.131938 7.761692 
1 1 1  -12   43   25 o   27.590   3.8381   9.7328   1.1853   10.853   1.7541   7.3974   3.6557   32.182   2.7253   22.998   7.1761 9.184029 7.676145 
1 1 1  -12   43   26 o   16.502   3.9134   3.1200   1.0201   3.5543   1.3855   1.9077   3.8676   17.578   4.0257   15.427   6.7122 2.150211 7.826880 
1 1 1  -12   43   27 o   20.005   4.5101   5.2027   1.2988   4.8814   1.8371   5.9781   4.4329   20.215   4.6394   19.794   7.7356 0.4214745 9.020217 
1 1 1  -12   43   28 o   17.839   4.3715   3.8011   1.0575   3.3147   1.3701   5.4467   4.6356   16.812   4.1048   18.867   7.7195 -2.054829 8.743021 
1 1 1  -12   43   29 o   14.651   3.6939   2.3615   0.9854   3.0536   1.3670   0.5745   3.5297   15.955   4.2190   13.347   6.0646 2.607962 7.387781 
1 1 1  -12   44    1 o   29.313   4.2634   9.8323   1.6565   11.864   2.8477   7.0072   3.9598   33.834   4.2084   24.792   7.4160 9.042675 8.526853 
1 1 1  -12   44    2 o   27.768   5.3212   8.8045   2.1286   7.2315   3.8615   10.737   4.7432   25.166   7.2664   30.369   7.7756 -5.203003 10.64240 
1 1 1  -12   44    3 o   19.082   4.8516   2.8300   1.8994   5.9535   3.4744  -0.9370   4.1902   23.017   6.9591   15.147   6.7620 7.870619 9.703274 
1 1 1  -12   44    4 o   25.005   4.1586   6.4819   2.0797   6.4819   2.0797  ?   ?    25.005   4.1586  ?   ?       ?      ? 
1 1 1  -12   44    5 o   16.095   5.2572   2.6911   1.9446   2.6911   1.9446  ?   ?    16.095   5.2572  ?   ?       ?      ? 
1 1 1  -12   44    6 o   15.233   4.8467   2.4269   1.6589   2.4269   1.6589  ?   ?    15.233   4.8467  ?   ?       ?      ? 
1 1 1  -12   44    7 o   13.929   4.9829   1.8094   1.7633   1.8094   1.7633  ?   ?    13.929   4.9829  ?   ?       ?      ? 
1 1 1  -12   44    8 o   41.063   2.5810   17.126   2.1197   17.126   2.1197  ?   ?    41.063   2.5810  ?   ?       ?      ? 
1 1 1  -12   44    9 o   32.376   3.5345   10.804   2.2886   10.804   2.2886  ?   ?    32.376   3.5345  ?   ?       ?      ? 
1 1 1  -12   44   10 o   13.711   5.4749   1.2503   2.2610   1.2503   2.2610  ?   ?    13.711   5.4749  ?   ?       ?      ? 
1 1 1  -12   44   11 o   20.520   4.8595   4.6510   1.9661   4.6510   1.9661  ?   ?    20.520   4.8595  ?   ?       ?      ? 
1 1 1  -12   44   12 o   59.644   2.2662   36.090   2.7034   36.090   2.7034  ?   ?    59.644   2.2662  ?   ?       ?      ? 
1 1 1  -12   44   13 o   37.156   3.0673   14.186   2.2794   14.186   2.2794  ?   ?    37.156   3.0673  ?   ?       ?      ? 
1 1 1  -12   44   14 o   42.102   3.2616   18.315   2.7464   18.315   2.7464  ?   ?    42.102   3.2616  ?   ?       ?      ? 
1 1 1  -12   44   15 o   9.3169   4.2336  -0.8294   1.7203  -0.8294   1.7203  ?   ?    9.3169   4.2336  ?   ?       ?      ? 
1 1 1  -12   44   16 o   55.105   2.3832   30.969   2.6266   30.969   2.6266  ?   ?    55.105   2.3832  ?   ?       ?      ? 
1 1 1  -12   44   17 o   13.325   5.4358   1.1121   2.2917   1.1121   2.2917  ?   ?    13.325   5.4358  ?   ?       ?      ? 
1 1 1  -12   44   18 o   29.242   4.5752   9.2928   2.6757   9.2928   2.6757  ?   ?    29.242   4.5752  ?   ?       ?      ? 
1 1 1  -12   44   19 o   7.8158   3.8499  -3.9475   2.1012  -3.9475   2.1012  ?   ?    7.8158   3.8499  ?   ?       ?      ? 
1 1 1  -12   44   20 o   13.531   3.7660   1.1155   1.1113   3.1457   2.4914  -0.5192   2.0060   16.724   5.9289   10.339   4.6454 6.385480 7.532064 
1 1 1  -12   44   21 o   24.364   3.0297   6.6973   0.8277   7.0103   1.2349   6.0611   2.5098   26.132   2.3629   22.596   5.5796 3.535521 6.059322 
1 1 1  -12   44   22 o   10.482   3.3515  -0.6556   0.8312  -1.6988   1.1919   1.7480   2.7464   6.4112   3.0946   14.553   5.9460 -8.141768 6.703094 
1 1 1  -12   44   23 o   21.910   3.7790   5.4974   1.0366   4.7555   1.5544   6.9827   3.1119   20.623   3.9105   23.197   6.4678 -2.574286 7.558064 
1 1 1  -12   44   24 o   12.593   3.9800   0.4045   1.1569  -0.2949   1.6650   1.9968   3.7908   9.5333   4.2591   15.653   6.7247 -6.119383 7.960028 
1 1 1  -12   44   25 o   9.6337   3.2954  -1.9948   1.1127  -1.9814   1.6712  -2.0214   3.3300   7.7442   3.7198   11.523   5.4408 -3.778953 6.590865 
1 1 1  -12   44   26 o   16.845   3.9925   3.3305   1.1290   4.0182   1.5544   1.5053   4.1257   18.523   4.2789   15.166   6.7419 3.357271 7.985080 
1 1 1  -12   44   27 o   16.349   3.4942   2.9260   1.0643   4.6479   1.4592  -1.7142   3.9322   20.228   3.7477   12.470   5.8986 7.757882 6.988457 
1 1 1  -12   44   28 o   12.085   3.5985   0.7197   0.9939   1.6374   1.3455  -1.8739   3.8031   12.157   4.3524   12.013   5.7317 0.1441793 7.196957 
1 1 1  -12   45    1 o   34.257   4.5339   13.291   2.0883   15.077   3.8277   11.145   4.5957   37.688   5.0781   30.825   7.5125 6.863092 9.067817 
1 1 1  -12   45    2 o   14.237   4.6210  -1.9949   2.0746  -2.2026   3.6987  -1.7295   4.7247   13.111   6.0456   15.363   6.9904 -2.252344 9.242037 
1 1 1  -12   45    3 o   22.273   4.2908   5.3330   1.8432   5.3330   1.8432  ?   ?    22.273   4.2908  ?   ?       ?      ? 
1 1 1  -12   45    4 o   13.430   5.4046   1.0906   2.2272   1.0906   2.2272  ?   ?    13.430   5.4046  ?   ?       ?      ? 
1 1 1  -12   45    5 o   11.699   4.7807   0.6574   1.7756   0.6574   1.7756  ?   ?    11.699   4.7807  ?   ?       ?      ? 
1 1 1  -12   45    6 o   12.939   4.7108   1.5114   1.5821   1.5114   1.5821  ?   ?    12.939   4.7108  ?   ?       ?      ? 
1 1 1  -12   45    7 o   36.871   2.6870   13.861   1.9814   13.861   1.9814  ?   ?    36.871   2.6870  ?   ?       ?      ? 
1 1 1  -12   45    8 o   15.028   5.2243   2.2671   1.9261   2.2671   1.9261  ?   ?    15.028   5.2243  ?   ?       ?      ? 
1 1 1  -12   45    9 o   42.487   2.6355   18.404   2.2395   18.404   2.2395  ?   ?    42.487   2.6355  ?   ?       ?      ? 
1 1 1  -12   45   10 o   24.430   4.6320   6.5065   2.1811   6.5065   2.1811  ?   ?    24.430   4.6320  ?   ?       ?      ? 
1 1 1  -12   45   11 o   13.623   4.9406   1.7357   1.7388   1.7357   1.7388  ?   ?    13.623   4.9406  ?   ?       ?      ? 
1 1 1  -12   45   12 o   32.055   3.3782   10.644   2.1658   10.644   2.1658  ?   ?    32.055   3.3782  ?   ?       ?      ? 
1 1 1  -12   45   13 o   16.456   5.3722   2.9399   2.0306   2.9399   2.0306  ?   ?    16.456   5.3722  ?   ?       ?      ? 
1 1 1  -12   45   14 o   24.783   5.0218   6.8659   2.4023   6.8659   2.4023  ?   ?    24.783   5.0218  ?   ?       ?      ? 
1 1 1  -12   45   15 o   12.962   4.7608   1.5636   1.6189   1.5636   1.6189  ?   ?    12.962   4.7608  ?   ?       ?      ? 
1 1 1  -12   45   16 o   7.2420   3.5520  -3.2287   1.7510  -3.2287   1.7510  ?   ?    7.2420   3.5520  ?   ?       ?      ? 
1 1 1  -12   45   17 o   21.078   5.5597   5.2101   2.3777   5.2101   2.3777  ?   ?    21.078   5.5597  ?   ?       ?      ? 
1 1 1  -12   45   18 o   7.4041   3.5164  -1.5514   1.4100  -1.5514   1.4100  ?   ?    7.4041   3.5164  ?   ?       ?      ? 
1 1 1  -12   45   19 o   13.312   5.3565   1.3486   2.1873   1.3486   2.1873  ?   ?    13.312   5.3565  ?   ?       ?      ? 
1 1 1  -12   45   20 o   11.023   3.0400   0.7312   0.6286   2.1350   1.8155  -0.0123   0.9615   14.239   5.0599   7.8064   3.3708 6.432542 6.079919 
1 1 1  -12   45   21 o   9.3895   3.0650  -0.7321   0.8408  -0.8233   1.3179  -0.5714   2.3224   7.8348   3.6112   10.944   4.9534 -3.109365 6.130002 
1 1 1  -12   45   22 o   11.781   3.4874   0.8375   0.8401   0.9216   1.2073   0.6451   2.7617   10.497   4.0503   13.066   5.6782 -2.569355 6.974770 
1 1 1  -12   45   23 o   10.186   3.3655  -1.0937   1.0997  -0.9185   1.7603  -1.3855   2.9307   9.0475   4.1714   11.325   5.2827 -2.277402 6.731074 
1 1 1  -12   45   24 o   14.879   3.7391   2.3570   0.9322   2.7402   1.2964   1.3763   3.3178   15.378   4.1277   14.379   6.2359 0.9987135 7.478276 
1 1 1  -12   45   25 o   10.970   3.5186  -0.1884   1.0242   0.4485   1.4408  -1.7541   3.5420   9.9712   4.2090   11.969   5.6396 -1.998033 7.037136 
1 1 1  -12   45   26 o   12.281   3.9105   0.2711   1.1460  -0.8509   1.6681   2.7341   3.6618   8.7585   4.0468   15.804   6.6926 -7.045440 7.820922 
1 1 1  -12   45   27 o   16.351   4.3178   2.9166   1.0450   1.3363   1.4285   7.2223   3.8922   11.551   4.4188   21.150   7.4193 -9.598722 8.635550 
1 1 1  -12   46    1 o   18.590   5.2977   2.7657   2.1372   2.4668   4.0673   3.0966   4.5035   17.992   7.2775   19.189   7.7007 -1.197443 10.59538 
1 1 1  -12   46    2 o   19.110   4.8999   2.6093   2.0336   6.6447   3.7018  -2.3101   4.5128   23.774   7.1821   14.446   6.6674 9.328464 9.799898 
1 1 1  -12   46    3 o   10.109   4.4613  -0.3471   1.7633  -0.3471   1.7633  ?   ?    10.109   4.4613  ?   ?       ?      ? 
1 1 1  -12   46    4 o   18.940   4.3404   3.9137   1.6097   3.9137   1.6097  ?   ?    18.940   4.3404  ?   ?       ?      ? 
1 1 1  -12   46    5 o   30.687   2.7529   9.6184   1.6896   9.6184   1.6896  ?   ?    30.687   2.7529  ?   ?       ?      ? 
1 1 1  -12   46    6 o   17.537   4.6835   3.3823   1.6742   3.3823   1.6742  ?   ?    17.537   4.6835  ?   ?       ?      ? 
1 1 1  -12   46    7 o   23.502   3.6600   5.7385   1.7203   5.7385   1.7203  ?   ?    23.502   3.6600  ?   ?       ?      ? 
1 1 1  -12   46    8 o   6.4764   3.1494  -2.1811   1.2964  -2.1811   1.2964  ?   ?    6.4764   3.1494  ?   ?       ?      ? 
1 1 1  -12   46    9 o   13.141   4.8726   1.5452   1.7019   1.5452   1.7019  ?   ?    13.141   4.8726  ?   ?       ?      ? 
1 1 1  -12   46   10 o   27.304   3.1728   7.6984   1.7326   7.6984   1.7326  ?   ?    27.304   3.1728  ?   ?       ?      ? 
1 1 1  -12   46   11 o   39.273   2.8003   15.830   2.1995   15.830   2.1995  ?   ?    39.273   2.8003  ?   ?       ?      ? 
1 1 1  -12   46   12 o   31.296   3.9706   10.334   2.4852   10.334   2.4852  ?   ?    31.296   3.9706  ?   ?       ?      ? 
1 1 1  -12   46   13 o   18.547   5.9997   3.9199   2.5344   3.9199   2.5344  ?   ?    18.547   5.9997  ?   ?       ?      ? 
1 1 1  -12   46   14 o   24.923   3.4637   6.5065   1.7265   6.5065   1.7265  ?   ?    24.923   3.4637  ?   ?       ?      ? 
1 1 1  -12   46   15 f   22.973   4.3633   5.8491   1.9323   5.8491   1.9323  ?   ?    22.973   4.3633  ?   ?       ?      ? 
1 1 1  -12   46   16 f   35.953   3.5203   13.640   2.5313   13.640   2.5313  ?   ?    35.953   3.5203  ?   ?       ?      ? 
1 1 1  -12   46   17 o   18.428   5.2632   3.9752   2.0367   3.9752   2.0367  ?   ?    18.428   5.2632  ?   ?       ?      ? 
1 1 1  -12   46   18 o   16.127   6.2503   2.5958   2.8815   2.5958   2.8815  ?   ?    16.127   6.2503  ?   ?       ?      ? 
1 1 1  -12   46   19 o   15.101   5.4142   2.4730   2.0828   2.4730   2.0828  ?   ?    15.101   5.4142  ?   ?       ?      ? 
1 1 1  -12   46   20 f   13.441   5.5847   1.2687   2.4730   1.2687   2.4730  ?   ?    13.441   5.5847  ?   ?       ?      ? 
1 1 1  -12   46   21 o   25.518   2.7370   6.4123   0.8795   10.359   2.7218   4.5281   1.2995   30.372   4.4807   20.663   3.1444 9.709064 5.473959 
1 1 1  -12   46   22 o   19.239   4.9155   4.4667   1.8985   4.4667   1.8985  ?   ?    19.239   4.9155  ?   ?       ?      ? 
1 1 1  -12   46   23 o   10.510   4.2434   0.7864   1.3793   0.7864   1.3793  ?   ?    10.510   4.2434  ?   ?       ?      ? 
1 1 1  -12   46   24 o   9.5766   4.2970  -0.2765   1.7111  -0.2765   1.7111  ?   ?    9.5766   4.2970  ?   ?       ?      ? 
1 1 1  -12   46   25 o   11.572   3.8391  -0.9385   1.4039  -1.6466   2.2118   0.2918   3.8431   9.4110   4.4408   13.733   6.2637 -4.322386 7.678201 
1 1 1  -12   46   26 f   11.961   4.7552   1.3578   1.6988   1.3578   1.6988  ?   ?    11.961   4.7552  ?   ?       ?      ? 
1 1 1  -12   47    1 o   18.547   5.3804   2.6128   2.1635   1.7541   3.6403   3.8707   5.3330   16.516   6.8131   20.578   8.3294 -4.062534 10.76085 
1 1 1  -12   47    2 o   38.552   2.7451   15.206   2.1166   15.206   2.1166  ?   ?    38.552   2.7451  ?   ?       ?      ? 
1 1 1  -12   47    3 o   5.7630   2.8658  -3.1273   1.2902  -3.1273   1.2902  ?   ?    5.7630   2.8658  ?   ?       ?      ? 
1 1 1  -12   47    4 o   34.335   2.9660   12.113   2.0367   12.113   2.0367  ?   ?    34.335   2.9660  ?   ?       ?      ? 
1 1 1  -12   47    5 o   29.525   3.2567   9.0102   1.9231   9.0102   1.9231  ?   ?    29.525   3.2567  ?   ?       ?      ? 
1 1 1  -12   47    6 o   22.738   5.3632   5.8460   2.4023   5.8460   2.4023  ?   ?    22.738   5.3632  ?   ?       ?      ? 
1 1 1  -12   47    7 o   23.119   5.0873   5.9904   2.2886   5.9904   2.2886  ?   ?    23.119   5.0873  ?   ?       ?      ? 
1 1 1  -12   47    8 o   30.477   3.3313   9.6369   2.0306   9.6369   2.0306  ?   ?    30.477   3.3313  ?   ?       ?      ? 
1 1 1  -12   47    9 o   12.221   4.7236   1.1766   1.6435   1.1766   1.6435  ?   ?    12.221   4.7236  ?   ?       ?      ? 
1 1 1  -12   47   10 o   11.114   4.6878   0.3717   1.7848   0.3717   1.7848  ?   ?    11.114   4.6878  ?   ?       ?      ? 
1 1 1  -12   47   11 o   27.576   4.2277   8.1193   2.3316   8.1193   2.3316  ?   ?    27.576   4.2277  ?   ?       ?      ? 
1 1 1  -12   47   12 o   16.838   5.9429   3.0843   2.5006   3.0843   2.5006  ?   ?    16.838   5.9429  ?   ?       ?      ? 
1 1 1  -12   47   13 o   31.525   4.1756   10.675   2.6327   10.675   2.6327  ?   ?    31.525   4.1756  ?   ?       ?      ? 
1 1 1  -12   47   14 o   21.327   4.8972   5.1947   2.0459   5.1947   2.0459  ?   ?    21.327   4.8972  ?   ?       ?      ? 
1 1 1  -12   47   15 o   15.125   5.8110   2.2241   2.4791   2.2241   2.4791  ?   ?    15.125   5.8110  ?   ?       ?      ? 
1 1 1  -12   47   16 o   21.766   5.2184   5.5296   2.2456   5.5296   2.2456  ?   ?    21.766   5.2184  ?   ?       ?      ? 
1 1 1  -12   47   17 f   18.320   6.0054   4.0028   2.5375   4.0028   2.5375  ?   ?    18.320   6.0054  ?   ?       ?      ? 
1 1 1  -12   47   18 o   8.9398   4.0418  -0.5376   1.5421  -0.5376   1.5421  ?   ?    8.9398   4.0418  ?   ?       ?      ? 
1 1 1  -12   47   19 o   16.267   5.7355   3.1027   2.3286   3.1027   2.3286  ?   ?    16.267   5.7355  ?   ?       ?      ? 
1 1 1  -12   47   20 o   12.096   4.7603   1.2657   1.6865   1.2657   1.6865  ?   ?    12.096   4.7603  ?   ?       ?      ? 
1 1 1  -12   47   21 o   6.2736   3.1769  -6.4174   1.9999  -6.4174   1.9999  ?   ?    6.2736   3.1769  ?   ?       ?      ? 
1 1 1  -12   47   22 f   17.843   4.0234   3.9207   1.2675   1.8463   3.0259   5.4159   2.1811   14.644   6.1367   21.042   5.2049 -6.397774 8.046716 
1 1 1  -12   47   23 o   9.6422   4.4856  -1.0906   2.0951  -1.0906   2.0951  ?   ?    9.6422   4.4856  ?   ?       ?      ? 
1 1 1  -12   47   24 o   15.807   4.3056   2.9706   1.3978   2.9706   1.3978  ?   ?    15.807   4.3056  ?   ?       ?      ? 
1 1 1  -12   47   25 o   10.931   4.7800   0.4024   1.9814   0.4024   1.9814  ?   ?    10.931   4.7800  ?   ?       ?      ? 
1 1 1  -12   48    1 o   17.671   5.0569   2.4107   1.9771   0.9708   3.6956   4.0673   4.2516   15.592   6.6671   19.751   7.6051 -4.159262 10.11376 
1 1 1  -12   48    2 o   12.725   4.8145   1.3855   1.6804   1.3855   1.6804  ?   ?    12.725   4.8145  ?   ?       ?      ? 
1 1 1  -12   48    3 o   24.504   4.9997   6.7092   2.3654   6.7092   2.3654  ?   ?    24.504   4.9997  ?   ?       ?      ? 
1 1 1  -12   48    4 o   21.518   5.4518   5.2931   2.3501   5.2931   2.3501  ?   ?    21.518   5.4518  ?   ?       ?      ? 
1 1 1  -12   48    5 o   19.160   5.4787   4.1871   2.2057   4.1871   2.2057  ?   ?    19.160   5.4787  ?   ?       ?      ? 
1 1 1  -12   48    6 o   30.913   4.1192   10.141   2.5467   10.141   2.5467  ?   ?    30.913   4.1192  ?   ?       ?      ? 
1 1 1  -12   48    7 o   18.756   5.7923   4.0335   2.3900   4.0335   2.3900  ?   ?    18.756   5.7923  ?   ?       ?      ? 
1 1 1  -12   48    8 o   42.452   3.2564   18.755   2.7648   18.755   2.7648  ?   ?    42.452   3.2564  ?   ?       ?      ? 
1 1 1  -12   48    9 o   18.456   5.1126   3.8891   1.9507   3.8891   1.9507  ?   ?    18.456   5.1126  ?   ?       ?      ? 
1 1 1  -12   48   10 o   8.2246   3.7958  -0.9861   1.4623  -0.9861   1.4623  ?   ?    8.2246   3.7958  ?   ?       ?      ? 
1 1 1  -12   48   11 o   16.028   5.8645   2.6941   2.4545   2.6941   2.4545  ?   ?    16.028   5.8645  ?   ?       ?      ? 
1 1 1  -12   48   12 o   15.195   5.9234   2.1412   2.5958   2.1412   2.5958  ?   ?    15.195   5.9234  ?   ?       ?      ? 
1 1 1  -12   48   13 o   16.888   5.1267   3.2870   1.8831   3.2870   1.8831  ?   ?    16.888   5.1267  ?   ?       ?      ? 
1 1 1  -12   48   14 o   15.035   5.7313   2.2211   2.3962   2.2211   2.3962  ?   ?    15.035   5.7313  ?   ?       ?      ? 
1 1 1  -12   48   15 o   13.366   5.5827   1.0445   2.4914   1.0445   2.4914  ?   ?    13.366   5.5827  ?   ?       ?      ? 
1 1 1  -12   48   16 o   7.5049   3.5216  -1.2042   1.3486  -1.2042   1.3486  ?   ?    7.5049   3.5216  ?   ?       ?      ? 
1 1 1  -12   48   17 o   12.942   5.5182   0.8448   2.5190   0.8448   2.5190  ?   ?    12.942   5.5182  ?   ?       ?      ? 
1 1 1  -12   48   18 o   22.914   5.7438   6.5126   2.6296   6.5126   2.6296  ?   ?    22.914   5.7438  ?   ?       ?      ? 
1 1 1  -12   48   19 o   19.792   5.0008   4.7247   1.9814   4.7247   1.9814  ?   ?    19.792   5.0008  ?   ?       ?      ? 
1 1 1  -12   48   20 o   18.710   6.1526   4.6049   2.6634   4.6049   2.6634  ?   ?    18.710   6.1526  ?   ?       ?      ? 
1 1 1  -12   48   21 o   11.778   4.9396   0.8509   1.9630   0.8509   1.9630  ?   ?    11.778   4.9396  ?   ?       ?      ? 
1 1 1  -12   48   22 o   12.814   5.1245   1.5575   1.9845   1.5575   1.9845  ?   ?    12.814   5.1245  ?   ?       ?      ? 
1 1 1  -12   48   23 o   12.854   5.5710   0.9892   2.6450   0.9892   2.6450  ?   ?    12.854   5.5710  ?   ?       ?      ? 
1 1 1  -12   48   24 o   12.087   5.5136  -0.0522   2.9798  -0.0522   2.9798  ?   ?    12.087   5.5136  ?   ?       ?      ? 
1 1 1  -12   49    1 o   28.365   5.0341   10.129   2.0755   7.3943   4.3653   12.607   3.9567   24.016   7.8768   32.715   6.2710 -8.698158 10.06826 
1 1 1  -12   49    2 o   13.230   5.0670   1.5114   1.8801   1.5114   1.8801  ?   ?    13.230   5.0670  ?   ?       ?      ? 
1 1 1  -12   49    3 o   17.698   5.6399   3.5666   2.2456   3.5666   2.2456  ?   ?    17.698   5.6399  ?   ?       ?      ? 
1 1 1  -12   49    4 o   11.272   4.8909   0.0737   2.0429   0.0737   2.0429  ?   ?    11.272   4.8909  ?   ?       ?      ? 
1 1 1  -12   49    5 o   10.976   4.8278  -0.1567   2.0459  -0.1567   2.0459  ?   ?    10.976   4.8278  ?   ?       ?      ? 
1 1 1  -12   49    6 o   26.906   4.2815   7.7967   2.3040   7.7967   2.3040  ?   ?    26.906   4.2815  ?   ?       ?      ? 
1 1 1  -12   49    7 o   22.099   5.1036   5.6033   2.2118   5.6033   2.2118  ?   ?    22.099   5.1036  ?   ?       ?      ? 
1 1 1  -12   49    8 o   22.102   5.1849   5.6371   2.2548   5.6371   2.2548  ?   ?    22.102   5.1849  ?   ?       ?      ? 
1 1 1  -12   49    9 o   11.224   4.6417   0.6390   1.6957   0.6390   1.6957  ?   ?    11.224   4.6417  ?   ?       ?      ? 
1 1 1  -12   49   10 o   27.929   3.6297   8.2852   2.0275   8.2852   2.0275  ?   ?    27.929   3.6297  ?   ?       ?      ? 
1 1 1  -12   49   11 o   12.998   5.2350   1.2564   2.0920   1.2564   2.0920  ?   ?    12.998   5.2350  ?   ?       ?      ? 
1 1 1  -12   49   12 o   47.877   3.0542   23.934   2.9245   23.934   2.9245  ?   ?    47.877   3.0542  ?   ?       ?      ? 
1 1 1  -12   49   13 o   13.006   5.0665   1.4592   1.8985   1.4592   1.8985  ?   ?    13.006   5.0665  ?   ?       ?      ? 
1 1 1  -12   49   14 o   21.051   5.8159   5.4282   2.5283   5.4282   2.5283  ?   ?    21.051   5.8159  ?   ?       ?      ? 
1 1 1  -12   49   15 o   8.9795   3.9646  -0.1720   1.3947  -0.1720   1.3947  ?   ?    8.9795   3.9646  ?   ?       ?      ? 
1 1 1  -12   49   16 o   11.040   4.8510   0.0676   2.0613   0.0676   2.0613  ?   ?    11.040   4.8510  ?   ?       ?      ? 
1 1 1  -12   49   17 o   12.861   5.0873   1.4807   1.9354   1.4807   1.9354  ?   ?    12.861   5.0873  ?   ?       ?      ? 
1 1 1  -12   49   18 o   15.812   5.7531   3.0136   2.3593   3.0136   2.3593  ?   ?    15.812   5.7531  ?   ?       ?      ? 
1 1 1  -12   49   19 o   14.929   5.2360   2.5958   1.9384   2.5958   1.9384  ?   ?    14.929   5.2360  ?   ?       ?      ? 
1 1 1  -12   49   20 o   28.823   3.8050   9.2098   2.1934   9.2098   2.1934  ?   ?    28.823   3.8050  ?   ?       ?      ? 
1 1 1  -12   49   21 o   15.340   6.1983   2.6849   2.9460   2.6849   2.9460  ?   ?    15.340   6.1983  ?   ?       ?      ? 
1 1 1  -12   49   22 o   21.497   6.7628   6.7307   3.2379   6.7307   3.2379  ?   ?    21.497   6.7628  ?   ?       ?      ? 
1 1 1  -12   50    1 o   14.766   5.2526   2.2825   1.9569   2.2825   1.9569  ?   ?    14.766   5.2526  ?   ?       ?      ? 
1 1 1  -12   50    2 o   14.932   5.2211   2.3777   1.9261   2.3777   1.9261  ?   ?    14.932   5.2211  ?   ?       ?      ? 
1 1 1  -12   50    3 o   21.924   4.2648   5.3361   1.8033   5.3361   1.8033  ?   ?    21.924   4.2648  ?   ?       ?      ? 
1 1 1  -12   50    4 o   29.706   4.0899   9.4955   2.4299   9.4955   2.4299  ?   ?    29.706   4.0899  ?   ?       ?      ? 
1 1 1  -12   50    5 o   20.738   5.8967   5.1671   2.5620   5.1671   2.5620  ?   ?    20.738   5.8967  ?   ?       ?      ? 
1 1 1  -12   50    6 f   34.660   4.0328   12.939   2.7955   12.939   2.7955  ?   ?    34.660   4.0328  ?   ?       ?      ? 
1 1 1  -12   50    7 o   16.675   6.0152   3.0904   2.5743   3.0904   2.5743  ?   ?    16.675   6.0152  ?   ?       ?      ? 
1 1 1  -12   50    8 o   9.9740   4.6428  -1.4961   2.2487  -1.4961   2.2487  ?   ?    9.9740   4.6428  ?   ?       ?      ? 
1 1 1  -12   50    9 o   22.750   4.1950   5.7416   1.8371   5.7416   1.8371  ?   ?    22.750   4.1950  ?   ?       ?      ? 
1 1 1  -12   50   10 o   22.618   4.7364   5.8307   2.0736   5.8307   2.0736  ?   ?    22.618   4.7364  ?   ?       ?      ? 
1 1 1  -12   50   11 f   13.447   5.6469   1.0568   2.5713   1.0568   2.5713  ?   ?    13.447   5.6469  ?   ?       ?      ? 
1 1 1  -12   50   12 o   8.3405   4.0669  -3.4130   2.2057  -3.4130   2.2057  ?   ?    8.3405   4.0669  ?   ?       ?      ? 
1 1 1  -12   50   13 o   19.984   5.2171   4.7923   2.1074   4.7923   2.1074  ?   ?    19.984   5.2171  ?   ?       ?      ? 
1 1 1  -12   50   14 o   9.5082   4.4831  -1.8678   2.2456  -1.8678   2.2456  ?   ?    9.5082   4.4831  ?   ?       ?      ? 
1 1 1  -12   50   15 o   19.889   5.4102   4.8568   2.2088   4.8568   2.2088  ?   ?    19.889   5.4102  ?   ?       ?      ? 
1 1 1  -12   50   16 o   16.420   6.1390   3.2901   2.7126   3.2901   2.7126  ?   ?    16.420   6.1390  ?   ?       ?      ? 
1 1 1  -12   50   17 o   7.1330   3.3971  -1.4039   1.3240  -1.4039   1.3240  ?   ?    7.1330   3.3971  ?   ?       ?      ? 
1 1 1  -12   50   18 o   10.428   4.7381  -0.5222   2.1535  -0.5222   2.1535  ?   ?    10.428   4.7381  ?   ?       ?      ? 
1 1 1  -12   50   19 o   16.756   6.2414   3.6465   2.7986   3.6465   2.7986  ?   ?    16.756   6.2414  ?   ?       ?      ? 
1 1 1  -12   50   20 o   26.106   5.6775   8.7460   2.8815   8.7460   2.8815  ?   ?    26.106   5.6775  ?   ?       ?      ? 
1 1 1  -12   50   21 o   9.9337   4.5265  -0.4854   1.9968  -0.4854   1.9968  ?   ?    9.9337   4.5265  ?   ?       ?      ? 
1 1 1  -12   51    1 o   12.756   5.2711   0.9830   2.1842   0.9830   2.1842  ?   ?    12.756   5.2711  ?   ?       ?      ? 
1 1 1  -12   51    2 o   19.072   5.7773   4.3315   2.3931   4.3315   2.3931  ?   ?    19.072   5.7773  ?   ?       ?      ? 
1 1 1  -12   51    3 o   34.795   3.2666   12.718   2.2733   12.718   2.2733  ?   ?    34.795   3.2666  ?   ?       ?      ? 
1 1 1  -12   51    4 o   18.117   5.4648   3.8461   2.1443   3.8461   2.1443  ?   ?    18.117   5.4648  ?   ?       ?      ? 
1 1 1  -12   51    5 o   18.858   5.1217   4.1411   1.9814   4.1411   1.9814  ?   ?    18.858   5.1217  ?   ?       ?      ? 
1 1 1  -12   51    6 o   18.817   5.8465   4.2363   2.4299   4.2363   2.4299  ?   ?    18.817   5.8465  ?   ?       ?      ? 
1 1 1  -12   51    7 o   16.300   5.8841   2.9553   2.4637   2.9553   2.4637  ?   ?    16.300   5.8841  ?   ?       ?      ? 
1 1 1  -12   51    8 o   15.653   5.9181   2.5928   2.5375   2.5928   2.5375  ?   ?    15.653   5.9181  ?   ?       ?      ? 
1 1 1  -12   51    9 o   12.908   4.8688   1.6036   1.7142   1.6036   1.7142  ?   ?    12.908   4.8688  ?   ?       ?      ? 
1 1 1  -12   51   10 o   34.901   3.1512   12.884   2.1995   12.884   2.1995  ?   ?    34.901   3.1512  ?   ?       ?      ? 
1 1 1  -12   51   11 o   10.451   4.5292   0.1751   1.7480   0.1751   1.7480  ?   ?    10.451   4.5292  ?   ?       ?      ? 
1 1 1  -12   51   12 o   41.210   2.9557   17.891   2.4361   17.891   2.4361  ?   ?    41.210   2.9557  ?   ?       ?      ? 
1 1 1  -12   51   13 o   13.640   5.7037   1.3793   2.6051   1.3793   2.6051  ?   ?    13.640   5.7037  ?   ?       ?      ? 
1 1 1  -12   51   14 o   9.1118   4.3429  -1.9937   2.1688  -1.9937   2.1688  ?   ?    9.1118   4.3429  ?   ?       ?      ? 
1 1 1  -12   51   15 o   34.675   4.1197   13.461   2.8570   13.461   2.8570  ?   ?    34.675   4.1197  ?   ?       ?      ? 
1 1 1  -12   51   16 o   24.724   5.5805   7.6155   2.6941   7.6155   2.6941  ?   ?    24.724   5.5805  ?   ?       ?      ? 
1 1 1  -12   51   17 o   14.323   5.9327   1.9753   2.7771   1.9753   2.7771  ?   ?    14.323   5.9327  ?   ?       ?      ? 
1 1 1  -12   51   18 o   8.4362   3.8410  -0.5376   1.4316  -0.5376   1.4316  ?   ?    8.4362   3.8410  ?   ?       ?      ? 
1 1 1  -12   51   19 o   16.307   6.5770   3.3792   3.3085   3.3792   3.3085  ?   ?    16.307   6.5770  ?   ?       ?      ? 
1 1 1  -12   51   20 o   15.488   6.4083   2.9737   3.2348   2.9737   3.2348  ?   ?    15.488   6.4083  ?   ?       ?      ? 
1 1 1  -12   52    1 o   31.317   3.9580   10.663   2.4791   10.663   2.4791  ?   ?    31.317   3.9580  ?   ?       ?      ? 
1 1 1  -12   52    2 o   21.883   5.4983   5.7846   2.4054   5.7846   2.4054  ?   ?    21.883   5.4983  ?   ?       ?      ? 
1 1 1  -12   52    3 o   10.474   4.7277  -0.5284   2.1012  -0.5284   2.1012  ?   ?    10.474   4.7277  ?   ?       ?      ? 
1 1 1  -12   52    4 o   9.4932   4.3407  -0.8509   1.8616  -0.8509   1.8616  ?   ?    9.4932   4.3407  ?   ?       ?      ? 
1 1 1  -12   52    5 o   15.221   5.8038   2.4453   2.4576   2.4453   2.4576  ?   ?    15.221   5.8038  ?   ?       ?      ? 
1 1 1  -12   52    6 o   33.215   3.2464   11.714   2.1565   11.714   2.1565  ?   ?    33.215   3.2464  ?   ?       ?      ? 
1 1 1  -12   52    7 o   20.832   6.2351   5.5419   2.7986   5.5419   2.7986  ?   ?    20.832   6.2351  ?   ?       ?      ? 
1 1 1  -12   52    8 f   10.452   4.7328  -0.5499   2.1228  -0.5499   2.1228  ?   ?    10.452   4.7328  ?   ?       ?      ? 
1 1 1  -12   52    9 f   27.568   4.4684   8.5340   2.4637   8.5340   2.4637  ?   ?    27.568   4.4684  ?   ?       ?      ? 
1 1 1  -12   52   10 o   18.424   3.6136   3.7755   1.2841   3.7755   1.2841  ?   ?    18.424   3.6136  ?   ?       ?      ? 
1 1 1  -12   52   11 o   15.458   6.1051   2.6173   2.7832   2.6173   2.7832  ?   ?    15.458   6.1051  ?   ?       ?      ? 
1 1 1  -12   52   12 o   15.654   5.1608   2.9645   1.8739   2.9645   1.8739  ?   ?    15.654   5.1608  ?   ?       ?      ? 
1 1 1  -12   52   13 o   10.961   4.9267  -0.2550   2.2579  -0.2550   2.2579  ?   ?    10.961   4.9267  ?   ?       ?      ? 
1 1 1  -12   52   14 o   10.760   4.7088   0.1812   1.9261   0.1812   1.9261  ?   ?    10.760   4.7088  ?   ?       ?      ? 
1 1 1  -12   52   15 o   13.604   5.7299   1.5176   2.6604   1.5176   2.6604  ?   ?    13.604   5.7299  ?   ?       ?      ? 
1 1 1  -12   52   16 o   12.669   5.1596   1.4162   2.0613   1.4162   2.0613  ?   ?    12.669   5.1596  ?   ?       ?      ? 
1 1 1  -12   52   17 o   11.971   5.3473   0.2243   2.6235   0.2243   2.6235  ?   ?    11.971   5.3473  ?   ?       ?      ? 
1 1 1  -12   52   18 o   19.892   6.0750   5.4897   2.6388   5.4897   2.6388  ?   ?    19.892   6.0750  ?   ?       ?      ? 
1 1 1  -12   53    1 o   15.068   5.0841   2.6143   1.8186   2.6143   1.8186  ?   ?    15.068   5.0841  ?   ?       ?      ? 
1 1 1  -12   53    2 o   11.672   4.6536   1.0813   1.6312   1.0813   1.6312  ?   ?    11.672   4.6536  ?   ?       ?      ? 
1 1 1  -12   53    3 o   17.848   6.1396   3.9690   2.6542   3.9690   2.6542  ?   ?    17.848   6.1396  ?   ?       ?      ? 
1 1 1  -12   53    4 o   14.779   5.6453   2.3163   2.3286   2.3163   2.3286  ?   ?    14.779   5.6453  ?   ?       ?      ? 
1 1 1  -12   53    5 o   21.915   5.6653   5.9750   2.5006   5.9750   2.5006  ?   ?    21.915   5.6653  ?   ?       ?      ? 
1 1 1  -12   53    6 o   7.5593   3.6981  -3.0874   1.8708  -3.0874   1.8708  ?   ?    7.5593   3.6981  ?   ?       ?      ? 
1 1 1  -12   53    7 f   16.539   5.1535   3.3147   1.8862   3.3147   1.8862  ?   ?    16.539   5.1535  ?   ?       ?      ? 
1 1 1  -12   53    8 o   14.688   5.7126   2.3409   2.4115   2.3409   2.4115  ?   ?    14.688   5.7126  ?   ?       ?      ? 
1 1 1  -12   53    9 o   13.632   5.5876   1.6527   2.4330   1.6527   2.4330  ?   ?    13.632   5.5876  ?   ?       ?      ? 
1 1 1  -12   53   10 o   14.967   5.5846   2.5467   2.2426   2.5467   2.2426  ?   ?    14.967   5.5846  ?   ?       ?      ? 
1 1 1  -12   53   11 o   11.202   5.0056  -0.1290   2.3009  -0.1290   2.3009  ?   ?    11.202   5.0056  ?   ?       ?      ? 
1 1 1  -12   53   12 o   11.318   4.8757   0.5130   2.0029   0.5130   2.0029  ?   ?    11.318   4.8757  ?   ?       ?      ? 
1 1 1  -12   53   13 o   10.148   4.5787  -0.3103   1.9692  -0.3103   1.9692  ?   ?    10.148   4.5787  ?   ?       ?      ? 
1 1 1  -12   53   14 o   15.738   5.5153   3.0904   2.1504   3.0904   2.1504  ?   ?    15.738   5.5153  ?   ?       ?      ? 
1 1 1  -12   53   15 o   12.270   5.5504   0.0645   2.9123   0.0645   2.9123  ?   ?    12.270   5.5504  ?   ?       ?      ? 
1 1 1  -12   53   16 o   12.293   4.9992   1.3670   1.9323   1.3670   1.9323  ?   ?    12.293   4.9992  ?   ?       ?      ? 
1 1 1  -12   54    1 o   22.580   5.6426   6.4666   2.5436   6.4666   2.5436  ?   ?    22.580   5.6426  ?   ?       ?      ? 
1 1 1  -12   54    2 o   9.1891   4.2475  -0.9492   1.8401  -0.9492   1.8401  ?   ?    9.1891   4.2475  ?   ?       ?      ? 
1 1 1  -12   54    3 o   14.154   5.4931   2.1228   2.2272   2.1228   2.2272  ?   ?    14.154   5.4931  ?   ?       ?      ? 
1 1 1  -12   54    4 o   9.0195   4.0352  -0.2918   1.4991  -0.2918   1.4991  ?   ?    9.0195   4.0352  ?   ?       ?      ? 
1 1 1  -12   54    5 o   22.242   5.6718   6.2577   2.5313   6.2577   2.5313  ?   ?    22.242   5.6718  ?   ?       ?      ? 
1 1 1  -12   54    6 o   18.852   5.9979   4.5865   2.5405   4.5865   2.5405  ?   ?    18.852   5.9979  ?   ?       ?      ? 
1 1 1  -12   54    7 o   15.113   5.9570   2.4545   2.6450   2.4545   2.6450  ?   ?    15.113   5.9570  ?   ?       ?      ? 
1 1 1  -12   54    8 o   11.100   4.9895  -0.2181   2.3163  -0.2181   2.3163  ?   ?    11.100   4.9895  ?   ?       ?      ? 
1 1 1  -12   54    9 o   18.620   6.1313   4.6141   2.6450   4.6141   2.6450  ?   ?    18.620   6.1313  ?   ?       ?      ? 
1 1 1  -12   54   10 f   12.115   4.8537   1.3056   1.7848   1.3056   1.7848  ?   ?    12.115   4.8537  ?   ?       ?      ? 
1 1 1  -12   54   11 o   12.929   5.5423   1.1121   2.5651   1.1121   2.5651  ?   ?    12.929   5.5423  ?   ?       ?      ? 
1 1 1  -12   54   12 o   17.190   4.3963   3.5297   1.5176   3.5297   1.5176  ?   ?    17.190   4.3963  ?   ?       ?      ? 
1 1 1  -12   54   13 o   22.992   5.1639   6.6079   2.3163   6.6079   2.3163  ?   ?    22.992   5.1639  ?   ?       ?      ? 
1 1 1  -12   54   14 o   8.4881   4.0676  -1.9569   1.9692  -1.9569   1.9692  ?   ?    8.4881   4.0676  ?   ?       ?      ? 
1 1 1  -12   55    1 o   14.145   5.2811   2.2518   2.0060   2.2518   2.0060  ?   ?    14.145   5.2811  ?   ?       ?      ? 
1 1 1  -12   55    2 o   20.813   5.6648   5.5818   2.4207   5.5818   2.4207  ?   ?    20.813   5.6648  ?   ?       ?      ? 
1 1 1  -12   55    3 o   15.096   5.6989   2.6788   2.3501   2.6788   2.3501  ?   ?    15.096   5.6989  ?   ?       ?      ? 
1 1 1  -12   55    4 o   19.154   5.4642   4.6879   2.1965   4.6879   2.1965  ?   ?    19.154   5.4642  ?   ?       ?      ? 
1 1 1  -12   55    5 o   19.288   5.1154   4.6387   2.0060   4.6387   2.0060  ?   ?    19.288   5.1154  ?   ?       ?      ? 
1 1 1  -12   55    6 o   9.0821   4.2690  -1.4438   2.0060  -1.4438   2.0060  ?   ?    9.0821   4.2690  ?   ?       ?      ? 
1 1 1  -12   55    7 f   8.2971   3.9858  -2.1197   1.9200  -2.1197   1.9200  ?   ?    8.2971   3.9858  ?   ?       ?      ? 
1 1 1  -12   55    8 o   7.2235   3.4929  -2.0613   1.5421  -2.0613   1.5421  ?   ?    7.2235   3.4929  ?   ?       ?      ? 
1 1 1  -12   55    9 o   16.893   6.0681   3.7540   2.6173   3.7540   2.6173  ?   ?    16.893   6.0681  ?   ?       ?      ? 
1 1 1  -12   55   10 o   23.230   5.1421   6.7307   2.3255   6.7307   2.3255  ?   ?    23.230   5.1421  ?   ?       ?      ? 
1 1 1  -12   55   11 o   15.797   5.9693   3.2164   2.5805   3.2164   2.5805  ?   ?    15.797   5.9693  ?   ?       ?      ? 
1 1 1  -12   56    1 o   9.7396   4.4103  -0.3809   1.8432  -0.3809   1.8432  ?   ?    9.7396   4.4103  ?   ?       ?      ? 
1 1 1  -12   56    2 o   12.822   5.4228   1.2288   2.3992   1.2288   2.3992  ?   ?    12.822   5.4228  ?   ?       ?      ? 
1 1 1  -12   56    3 o   16.770   5.2241   3.5512   1.9384   3.5512   1.9384  ?   ?    16.770   5.2241  ?   ?       ?      ? 
1 1 1  -12   56    4 o   10.151   4.7054  -0.9523   2.2794  -0.9523   2.2794  ?   ?    10.151   4.7054  ?   ?       ?      ? 
1 1 1  -12   56    5 o   8.4141   4.0112  -1.7111   1.8524  -1.7111   1.8524  ?   ?    8.4141   4.0112  ?   ?       ?      ? 
1 1 1  -12   56    6 o   12.658   5.1734   1.4500   2.0797   1.4500   2.0797  ?   ?    12.658   5.1734  ?   ?       ?      ? 
1 1 1  -12   56    7 o   13.568   5.9171   1.3425   3.0198   1.3425   3.0198  ?   ?    13.568   5.9171  ?   ?       ?      ? 
1 1 1  -12   56    8 o   14.543   5.8703   2.4545   2.6388   2.4545   2.6388  ?   ?    14.543   5.8703  ?   ?       ?      ? 
1 1 1  -11    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    0    2 o  448.858   5.5685  2016.51   49.972  2016.51   49.972  2016.51   49.972  448.858   5.5685  448.858   5.5685 0.000000 0.000000 
1 1 1  -11    0    3 o  439.253   5.7409  1931.28   50.415  1931.28   50.415  1931.28   50.415  439.253   5.7409  439.253   5.7409 0.000000 0.000000 
1 1 1  -11    0    4 o  249.858   3.2699  624.700   16.334  624.700   16.334  624.700   16.334  249.858   3.2699  249.858   3.2699 0.000000 0.000000 
1 1 1  -11    0    5 o  154.263   2.4069  238.163   7.4219  238.163   7.4219  238.163   7.4219  154.263   2.4069  154.263   2.4069 0.000000 0.000000 
1 1 1  -11    0    6 o  428.835   5.5930  1840.69   47.951  1840.69   47.951  1840.69   47.951  428.835   5.5930  428.835   5.5930 0.000000 0.000000 
1 1 1  -11    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    0   12 o   93.741   1.8565   87.982   3.4775   87.982   3.4775   87.982   3.4775   93.741   1.8565   93.741   1.8565 0.000000 0.000000 
1 1 1  -11    0   13 o  196.197   2.8793  385.253   11.293  385.253   11.293  385.253   11.293  196.197   2.8793  196.197   2.8793 0.000000 0.000000 
1 1 1  -11    0   14 o   56.754   1.5778   32.287   1.7879   32.287   1.7879   32.287   1.7879   56.754   1.5778   56.754   1.5778 0.000000 0.000000 
1 1 1  -11    0   15 o  327.177   4.3739  1071.68   28.610  1071.68   28.610  1071.68   28.610  327.177   4.3739  327.177   4.3739 0.000000 0.000000 
1 1 1  -11    0   16 o   76.218   1.6017   58.174   2.4392   58.174   2.4392   58.174   2.4392   76.218   1.6017   76.218   1.6017 0.000000 0.000000 
1 1 1  -11    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    0   18 o   14.808   3.9697   2.6143   1.0138   2.6143   1.0138   2.6143   1.0138   14.808   3.9697   14.808   3.9697 0.000000 0.000000 
1 1 1  -11    0   19 o   26.663   2.0102   7.2315   1.0598   7.2315   1.0598   7.2315   1.0598   26.663   2.0102   26.663   2.0102 0.000000 0.000000 
1 1 1  -11    0   20 o   53.170   1.6152   28.355   1.7142   28.355   1.7142   28.355   1.7142   53.170   1.6152   53.170   1.6152 0.000000 0.000000 
1 1 1  -11    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    0   23 o   70.303   1.8885   49.548   2.6511   49.548   2.6511   49.548   2.6511   70.303   1.8885   70.303   1.8885 0.000000 0.000000 
1 1 1  -11    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    0   25 o   75.663   1.6318   57.348   2.4668   57.348   2.4668   57.348   2.4668   75.663   1.6318   75.663   1.6318 0.000000 0.000000 
1 1 1  -11    0   26 o   68.889   2.2618   47.650   3.1089   47.650   3.1089   47.650   3.1089   68.889   2.2618   68.889   2.2618 0.000000 0.000000 
1 1 1  -11    0   27 o   51.284   1.6390   26.398   1.6773   26.398   1.6773   26.398   1.6773   51.284   1.6390   51.284   1.6390 0.000000 0.000000 
1 1 1  -11    0   28 o  131.188   2.0513  172.440   5.3791  172.440   5.3791  172.440   5.3791  131.188   2.0513  131.188   2.0513 0.000000 0.000000 
1 1 1  -11    0   29 o   98.910   1.8572   98.058   3.6710   98.058   3.6710   98.058   3.6710   98.910   1.8572   98.910   1.8572 0.000000 0.000000 
1 1 1  -11    0   30 o  150.756   2.1732  227.893   6.5495  227.893   6.5495  227.893   6.5495  150.756   2.1732  150.756   2.1732 0.000000 0.000000 
1 1 1  -11    0   31 o  101.422   2.0494  103.222   4.1533  103.222   4.1533  103.222   4.1533  101.422   2.0494  101.422   2.0494 0.000000 0.000000 
1 1 1  -11    0   32 o   34.623   2.1964   12.165   1.5084   12.165   1.5084   12.165   1.5084   34.623   2.1964   34.623   2.1964 0.000000 0.000000 
1 1 1  -11    0   33 o   55.627   1.7850   31.110   1.9814   31.110   1.9814   31.110   1.9814   55.627   1.7850   55.627   1.7850 0.000000 0.000000 
1 1 1  -11    0   34 o   44.653   1.9376   20.119   1.7234   20.119   1.7234   20.119   1.7234   44.653   1.9376   44.653   1.9376 0.000000 0.000000 
1 1 1  -11    0   35 o   51.746   2.0222   27.021   2.0859   27.021   2.0859   27.021   2.0859   51.746   2.0222   51.746   2.0222 0.000000 0.000000 
1 1 1  -11    0   36 o   30.157   2.6412   9.3880   1.5698   9.3880   1.5698   9.3880   1.5698   30.157   2.6412   30.157   2.6412 0.000000 0.000000 
1 1 1  -11    0   37 o   27.579   3.3573   8.0671   1.8063   8.0671   1.8063   8.0671   1.8063   27.579   3.3573   27.579   3.3573 0.000000 0.000000 
1 1 1  -11    0   38 o   14.153   5.5106   2.8447   1.4807   2.8447   1.4807   2.8447   1.4807   14.153   5.5106   14.153   5.5106 0.000000 0.000000 
1 1 1  -11    0   39 o   21.658   4.2158   5.3207   1.6312   5.3207   1.6312   5.3207   1.6312   21.658   4.2158   21.658   4.2158 0.000000 0.000000 
1 1 1  -11    0   40 o   23.058   3.3205   5.6402   1.4807   5.6402   1.4807   5.6402   1.4807   23.058   3.3205   23.058   3.3205 0.000000 0.000000 
1 1 1  -11    0   41 o   72.722   2.3308   53.895   3.3823   53.895   3.3823   53.895   3.3823   72.722   2.3308   72.722   2.3308 0.000000 0.000000 
1 1 1  -11    0   42 o   14.422   5.5349   3.0351   1.5022   3.0351   1.5022   3.0351   1.5022   14.422   5.5349   14.422   5.5349 0.000000 0.000000 
1 1 1  -11    0   43 o   27.813   3.2917   8.3681   1.7879   8.3681   1.7879   8.3681   1.7879   27.813   3.2917   27.813   3.2917 0.000000 0.000000 
1 1 1  -11    0   44 o   22.839   4.5920   6.1747   1.8616   6.1747   1.8616   6.1747   1.8616   22.839   4.5920   22.839   4.5920 0.000000 0.000000 
1 1 1  -11    1    1 f  429.057   3.8764  1840.07   23.490  1925.31   48.918  1761.33   45.189  438.598   5.5767  419.517   5.3859 19.08163 7.752861 
1 1 1  -11    1    2 o   52.910   0.9570   26.214   0.6717   19.203   1.0568   38.443   1.8432   43.820   1.2058   62.001   1.4864 -18.18012 1.914010 
1 1 1  -11    1    3 o  620.368   10.263  3859.44  127.334  3859.44  127.334  ?   ?   620.368   10.263  ?   ?       ?      ? 
1 1 1  -11    1    4 o  479.828   4.1893  2295.81   28.270  2447.95   61.243  2165.37   52.507  494.517   6.1922  465.139   5.6442 29.37775 8.378585 
1 1 1  -11    1    5 o  484.396   5.3056  2382.26   34.982  2573.49   62.180  2136.30   79.976  507.045   6.1316  461.746   8.6602 45.29855 10.61114 
1 1 1  -11    1    6 o  231.451   2.3631  535.700   7.7298  542.920   15.852  528.829   15.087  232.971   3.4020  229.930   3.2807 3.040741 4.726180 
1 1 1  -11    1    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    1   11 o  418.298   5.2195  1753.46   30.846  1647.98   61.219  1860.58   62.171  405.597   7.5467  430.999   7.2124 -25.40176 10.43900 
1 1 1  -11    1   12 o  143.330   2.2194  205.471   6.3621  205.471   6.3621  ?   ?   143.330   2.2194  ?   ?       ?      ? 
1 1 1  -11    1   13 o  250.745   2.4014  629.568   8.4792  619.244   17.811  638.948   16.183  248.774   3.5798  252.715   3.2019 -3.941559 4.802845 
1 1 1  -11    1   14 o  421.760   3.6453  1777.31   21.666  1698.88   40.836  1865.95   46.151  411.896   4.9571  431.625   5.3461 -19.72992 7.290679 
1 1 1  -11    1   15 o  341.714   3.0518  1155.40   14.552  1024.75   25.900  1322.94   33.211  319.949   4.0475  363.479   4.5685 -43.52988 6.103607 
1 1 1  -11    1   16 o  282.838   2.6053  796.957   10.355  741.780   19.117  862.172   22.595  272.222   3.5113  293.454   3.8498 -21.23154 5.210551 
1 1 1  -11    1   17 o   62.795   1.4627   0.0000   0.0000  ?   ?    39.441   1.8371  ?   ?    62.795   1.4627      ?      ? 
1 1 1  -11    1   18 o  275.577   3.7874   0.0000   0.0000  ?   ?   760.694   20.874  ?   ?   275.577   3.7874      ?      ? 
1 1 1  -11    1   19 o   80.107   1.7046   64.196   2.7310   64.196   2.7310  ?   ?    80.107   1.7046  ?   ?       ?      ? 
1 1 1  -11    1   20 o  272.740   3.7862   0.0000   0.0000  ?   ?   745.439   20.653  ?   ?   272.740   3.7862      ?      ? 
1 1 1  -11    1   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    1   22 o  183.117   3.5238   0.0000   0.0000  ?   ?   335.960   12.905  ?   ?   183.117   3.5238      ?      ? 
1 1 1  -11    1   23 o  113.476   1.4059  128.908   2.2538  137.229   4.5558  120.760   4.4605  117.104   1.9452  109.849   2.0303 7.254807 2.811744 
1 1 1  -11    1   24 o  176.116   1.8843  310.029   4.6843  329.214   9.8335  292.577   8.9457  181.305   2.7119  170.928   2.6168 10.37677 3.768532 
1 1 1  -11    1   25 o  177.232   1.7762  313.170   4.4310  287.554   8.2452  342.927   9.5785  169.443   2.4330  185.021   2.5885 -15.57779 3.552450 
1 1 1  -11    1   26 o   68.925   1.4777   45.418   1.3773   62.506   3.5697   34.683   2.2426   78.994   2.2595   58.857   1.9051 20.13710 2.955426 
1 1 1  -11    1   27 o   92.666   1.2768   86.064   1.6694   87.656   3.2348   84.366   3.4499   93.559   1.7288   91.774   1.8795 1.784447 2.553677 
1 1 1  -11    1   28 o   30.193   1.5495   8.9278   0.6465   12.070   1.5268   6.6202   1.1213   34.692   2.2005   25.694   2.1820 8.998648 3.098904 
1 1 1  -11    1   29 o   61.169   1.1705   36.951   0.9973   32.029   1.7603   43.386   2.3009   56.544   1.5565   65.795   1.7486 -9.250683 2.341003 
1 1 1  -11    1   30 o  173.320   1.8823  302.169   4.6120  310.815   9.4280  293.889   9.0286  175.738   2.6824  170.902   2.6415 4.835770 3.764644 
1 1 1  -11    1   31 o  156.712   1.6460  247.018   3.6480  247.044   7.2899  246.992   7.3021  156.721   2.3257  156.702   2.3299 0.1820374E-01 3.292066 
1 1 1  -11    1   32 o   63.992   1.3051   41.070   1.1720   41.739   2.5375   40.495   2.1780   64.458   1.9683   63.525   1.7143 0.9329758 2.610185 
1 1 1  -11    1   33 o   55.413   1.3614   30.506   1.0524   34.932   2.4054   27.064   1.8708   58.925   2.0410   51.901   1.8023 7.024113 2.722889 
1 1 1  -11    1   34 o   34.827   1.7659   12.251   0.8666   12.574   1.8371   11.962   1.6404   35.244   2.6062   34.410   2.3837 0.8332748 3.531894 
1 1 1  -11    1   35 o   23.612   2.2762   6.0092   0.6919   3.7110   1.3916   8.2821   1.3763   18.630   3.8644   28.593   2.4066 -9.962641 4.552491 
1 1 1  -11    1   36 o   67.104   1.2652   45.304   1.1977   49.471   2.5313   41.561   2.2733   70.019   1.8076   64.189   1.7708 5.829964 2.530432 
1 1 1  -11    1   37 o   31.550   1.7954   10.151   0.8007   10.632   1.6343   9.6891   1.5698   32.285   2.5311   30.816   2.5471 1.468948 3.590825 
1 1 1  -11    1   38 o   11.137   2.9429   0.9372   0.6535   1.6835   1.3148   0.1997   1.2995   12.820   4.3229   9.4539   3.9943 3.366522 5.885734 
1 1 1  -11    1   39 o   39.299   1.7827   15.869   0.9904   15.228   1.9446   16.533   2.0183   38.489   2.5261   40.110   2.5160 -1.620419 3.565329 
1 1 1  -11    1   40 o   37.882   1.6857   14.730   0.9027   15.345   1.8493   14.143   1.7633   38.651   2.3924   37.114   2.3756 1.536701 3.371459 
1 1 1  -11    1   41 o   35.203   1.7271   12.915   0.8454   13.787   1.5729   11.901   1.8278   36.633   2.1468   33.772   2.7062 2.861786 3.454261 
1 1 1  -11    1   42 o   41.560   1.8246   17.891   1.0576   20.506   2.4177   15.858   1.8801   44.106   2.7408   39.014   2.4095 5.091290 3.649284 
1 1 1  -11    1   43 o   20.310   2.7304   4.9539   0.8369   1.0260   1.6189   9.1576   1.7326   11.341   4.5897   29.278   2.9589 -17.93721 5.460808 
1 1 1  -11    1   44 o   13.402   3.0899   1.9177   0.7765   0.2918   1.6404   3.3792   1.4746   10.074   4.3771   16.730   4.3624 -6.655456 6.179780 
1 1 1  -11    2    1 o  273.676   2.5811  741.819   9.8599  831.384   22.401  671.403   17.612  288.279   3.8853  259.074   3.3990 29.20441 5.162235 
1 1 1  -11    2    2 o  168.414   1.8324  283.685   4.3399  283.693   9.2436  283.677   8.1807  168.415   2.7443  168.414   2.4288 0.8544922E-03 3.664708 
1 1 1  -11    2    3 o  446.063   3.9646  1989.71   24.914  1958.99   47.201  2024.05   52.765  442.437   5.3342  449.688   5.8668 -7.250946 7.929273 
1 1 1  -11    2    4 o  720.213   12.216  5207.53  175.964  5207.53  175.964  ?   ?   720.213   12.216  ?   ?       ?      ? 
1 1 1  -11    2    5 o  427.879   3.7641  1830.67   22.758  1898.89   47.005  1766.65   44.117  435.595   5.3954  420.163   5.2500 15.43243 7.528160 
1 1 1  -11    2    6 o  271.852   2.5764  739.136   9.9033  724.399   19.504  754.338   20.119  269.100   3.6240  274.603   3.6632 -5.503662 5.152869 
1 1 1  -11    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    2    9 o  518.360   6.1279  2689.82   63.529  2689.82   63.529  ?   ?   518.360   6.1279  ?   ?       ?      ? 
1 1 1  -11    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    2   11 o  371.048   3.4609  1373.67   18.063  1446.06   38.987  1311.18   33.657  380.116   5.1283  361.980   4.6490 18.13571 6.921871 
1 1 1  -11    2   12 o  508.102   5.1389  2559.67   32.312  2496.41   49.496  2678.61   93.066  499.417   4.9554  516.787   9.0043 -17.36975 10.27781 
1 1 1  -11    2   13 o  323.775   3.0569  1049.37   13.976  964.872   27.442  1137.07   28.480  310.484   4.4193  337.066   4.2248 -26.58185 6.113792 
1 1 1  -11    2   14 o  156.732   1.7454  245.776   3.8672  248.820   7.6493  242.663   7.8213  157.714   2.4250  155.749   2.5109 1.965149 3.490742 
1 1 1  -11    2   15 f  144.771   1.5541  208.858   3.1690  225.847   6.8075  194.061   5.9290  150.257   2.2653  139.285   2.1283 10.97171 3.108288 
1 1 1  -11    2   16 o  124.737   1.5707  154.177   2.7323  140.802   4.8722  171.255   6.2208  118.640   2.0534  130.834   2.3774 -12.19460 3.141352 
1 1 1  -11    2   17 o   23.010   1.5017   5.3642   0.4763   5.8952   0.8755   4.7309   1.0445   24.276   1.8033   21.744   2.4018 2.531809 3.003375 
1 1 1  -11    2   18 o  257.397   2.5714  662.102   9.3038  686.174   20.082  641.323   17.335  261.724   3.8364  253.070   3.4250 8.654022 5.142834 
1 1 1  -11    2   19 o  242.206   2.4066  587.191   8.2305  577.188   15.864  597.977   17.105  240.074   3.3039  244.338   3.5003 -4.263489 4.813294 
1 1 1  -11    2   20 o  226.853   2.1479  511.024   6.8026  470.347   12.193  562.360   15.388  216.748   2.8127  236.957   3.2469 -20.20854 4.295759 
1 1 1  -11    2   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    2   22 o  155.244   2.1870  236.755   4.7191  189.484   8.2729  299.526   10.985  137.556   3.0071  172.932   3.1762 -35.37599 4.373910 
1 1 1  -11    2   23 o  158.668   1.7791  251.578   3.9819  280.151   8.3343  225.439   7.6247  167.280   2.4911  150.056   2.5406 17.22446 3.558155 
1 1 1  -11    2   24 o   87.323   1.2390   75.748   1.5198   67.182   2.7894   86.004   3.3393   81.940   1.7021   92.707   1.8010 -10.76722 2.478033 
1 1 1  -11    2   25 o  174.346   1.8534  304.373   4.5651  299.259   8.8535  309.817   9.4249  172.842   2.5612  175.850   2.6798 -3.008316 3.706867 
1 1 1  -11    2   26 o   42.726   1.7340   18.331   1.0445   19.876   2.0797   16.773   2.0982   44.542   2.3346   40.910   2.5644 3.631733 3.467923 
1 1 1  -11    2   27 o   76.521   1.3131   58.542   1.4110   69.882   2.9891   48.402   2.6726   83.531   1.7892   69.510   1.9225 14.02100 2.626226 
1 1 1  -11    2   28 o   68.586   1.2747   47.094   1.2355   49.468   2.5436   44.851   2.4023   70.265   1.8100   66.907   1.7953 3.358421 2.549328 
1 1 1  -11    2   29 o  114.855   1.4434  132.208   2.3366  134.630   4.9336  130.028   4.4390  115.838   2.1295  113.872   1.9491 1.966400 2.886876 
1 1 1  -11    2   30 o  160.877   1.8473  261.301   4.1795  279.622   8.1131  241.834   8.6200  166.779   2.4323  154.975   2.7811 11.80351 3.694679 
1 1 1  -11    2   31 o   72.311   1.2108   52.455   1.2368   48.783   2.4299   56.261   2.5190   69.731   1.7424   74.892   1.6818 -5.161911 2.421624 
1 1 1  -11    2   32 o  114.751   1.5021  132.454   2.4336  130.167   5.0012  134.621   4.7401  113.764   2.1981  115.738   2.0478 -1.973846 3.004133 
1 1 1  -11    2   33 o   17.683   2.6512   3.3514   0.6475   2.3777   1.4131   4.1748   1.1950   15.061   4.4110   20.305   2.9426 -5.243618 5.302462 
1 1 1  -11    2   34 o   27.381   1.7587   7.5969   0.6779   7.9012   1.3056   7.2683   1.4100   27.971   2.3339   26.792   2.6315 1.179140 3.517339 
1 1 1  -11    2   35 o   31.547   1.6056   9.9069   0.7043   7.5848   1.2503   12.902   1.6128   27.380   2.2833   35.715   2.2579 -8.335117 3.211136 
1 1 1  -11    2   36 o   54.246   1.2544   29.567   0.9555   31.408   2.0859   28.010   1.7633   55.772   1.8700   52.720   1.6724 3.051983 2.508730 
1 1 1  -11    2   37 o   39.119   1.5062   15.519   0.8332   15.222   1.6466   15.824   1.6865   38.741   2.1251   39.497   2.1350 -0.7562103 3.012389 
1 1 1  -11    2   38 o   35.305   1.6462   12.681   0.8178   14.749   1.7295   10.826   1.5514   38.045   2.2730   32.565   2.3819 5.479813 3.292449 
1 1 1  -11    2   39 o   34.565   1.9443   12.303   0.9476   13.618   2.0122   11.133   1.7910   36.296   2.7719   32.834   2.7273 3.461479 3.888649 
1 1 1  -11    2   40 o   38.281   1.7705   15.214   0.9464   17.335   1.8493   12.991   1.9384   41.144   2.2474   35.418   2.7365 5.725998 3.541072 
1 1 1  -11    2   41 o   32.901   2.0036   11.347   0.9314   11.643   1.8401   11.044   1.8862   33.376   2.7567   32.427   2.9084 0.9491539 4.007256 
1 1 1  -11    2   42 o   30.535   2.2745   10.002   0.9601   10.159   2.1873   9.8795   1.7111   30.490   3.5869   30.580   2.7977 -0.9052658E-01 4.548985 
1 1 1  -11    2   43 o   14.869   3.4728   2.6491   0.8510   2.8385   1.5206   2.4084   1.9323   15.376   4.5948   14.363   5.2084 1.013480 6.945508 
1 1 1  -11    2   44 o   24.809   2.9749   7.2676   0.9673   6.3990   2.2149   7.9411   1.7172   22.614   5.0289   27.004   3.1796 -4.389677 5.949754 
1 1 1  -11    3    1 o  664.732   11.165  4433.42  148.439  4433.42  148.439  ?   ?   664.732   11.165  ?   ?       ?      ? 
1 1 1  -11    3    2 o  495.723   5.2499  2440.97   34.717  2360.96   57.437  2563.24   87.767  485.670   5.9132  505.776   8.6765 -20.10608 10.49984 
1 1 1  -11    3    3 o  299.511   2.8523  897.062   12.064  909.735   25.021  885.264   23.295  301.549   4.1488  297.473   3.9155 4.076019 5.704693 
1 1 1  -11    3    4 o  444.398   3.8420  1973.41   24.112  2091.73   50.286  1864.40   46.326  457.173   5.4996  431.624   5.3664 25.54904 7.684051 
1 1 1  -11    3    5 o  144.809   1.6541  209.333   3.3796  231.435   7.0687  189.085   6.4758  152.119   2.3234  137.498   2.3549 14.62112 3.308104 
1 1 1  -11    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    3    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    3    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    3    9 o  288.518   2.7262  833.181   11.110  848.221   21.747  817.471   22.714  291.185   3.7342  285.851   3.9731 5.334351 5.452489 
1 1 1  -11    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    3   11 o   91.018   1.8681   82.852   3.4007   82.852   3.4007  ?   ?    91.018   1.8681  ?   ?       ?      ? 
1 1 1  -11    3   12 o  534.341   5.5620  2847.11   40.405  2772.25   68.994  2952.92   97.511  526.097   6.5572  542.585   8.9858 -16.48853 11.12390 
1 1 1  -11    3   13 o  192.537   1.9178  367.792   5.1779  414.959   11.505  329.189   9.4157  203.667   2.8244  181.407   2.5952 22.26025 3.835630 
1 1 1  -11    3   14 o  161.877   1.7650  262.278   4.0336  257.605   8.2944  266.702   7.8520  160.471   2.5844  163.283   2.4044 -2.812729 3.529921 
1 1 1  -11    3   15 o  366.984   4.4592  1348.55   32.729  1348.55   32.729  ?   ?   366.984   4.4592  ?   ?       ?      ? 
1 1 1  -11    3   16 o   72.437   1.1306   51.421   1.1269   44.876   1.9231   60.684   2.7218   66.984   1.4355   77.890   1.7472 -10.90657 2.261260 
1 1 1  -11    3   17 o  208.019   2.1163  429.763   6.1814  491.166   13.621  378.747   11.317  221.512   3.0746  194.527   2.9089 26.98482 4.232615 
1 1 1  -11    3   18 o  190.583   2.0594  355.467   5.4125  301.381   9.2559  431.631   13.034  173.531   2.6669  207.637   3.1388 -34.10603 4.118799 
1 1 1  -11    3   19 o   86.807   1.3216   75.084   1.6092   71.399   2.9553   79.488   3.5328   84.481   1.7491   89.133   1.9818 -4.651749 2.643225 
1 1 1  -11    3   20 o  245.559   3.3865  604.022   16.632  604.022   16.632  ?   ?   245.559   3.3865  ?   ?       ?      ? 
1 1 1  -11    3   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    3   22 o  134.041   1.5209  179.236   2.8749  195.662   6.1041  164.613   5.4344  139.826   2.1827  128.256   2.1186 11.57034 3.041812 
1 1 1  -11    3   23 o  246.482   2.3657  607.447   8.2295  651.638   17.320  567.441   15.679  254.996   3.3961  237.968   3.2944 17.02827 4.731487 
1 1 1  -11    3   24 o  136.516   1.6830  185.378   3.2304  211.747   7.0410  163.025   5.9689  145.425   2.4208  127.607   2.3388 17.81774 3.366052 
1 1 1  -11    3   25 o  121.260   1.6338  147.057   2.7985  139.300   5.3944  155.419   5.8153  117.943   2.2869  124.577   2.3340 -6.633423 3.267639 
1 1 1  -11    3   26 o  195.422   1.9786  382.607   5.4629  395.805   11.302  370.259   10.574  198.673   2.8443  192.172   2.7511 6.501312 3.957153 
1 1 1  -11    3   27 f   85.083   1.2256   72.802   1.4659   80.680   2.9000   64.748   2.9645   89.765   1.6153   80.400   1.8436 9.364960 2.451114 
1 1 1  -11    3   28 o   88.690   1.2438   78.794   1.5588   79.347   3.1979   78.268   3.0413   88.990   1.7968   88.390   1.7204 0.5995407 2.487608 
1 1 1  -11    3   29 o   50.993   1.3836   26.237   0.9837   20.472   1.9108   32.354   2.0275   45.171   2.1150   56.814   1.7843 -11.64284 2.767177 
1 1 1  -11    3   30 o   37.105   1.4001   13.677   0.7280   16.223   1.6220   11.603   1.3210   40.204   2.0172   34.005   1.9423 6.199093 2.800282 
1 1 1  -11    3   31 o   25.154   1.9677   6.6556   0.6576   8.9088   1.2780   4.2670   1.3548   29.773   2.1462   20.535   3.2986 9.237778 3.935368 
1 1 1  -11    3   32 f   40.452   1.4980   16.460   0.8563   17.126   1.7080   15.790   1.7172   41.278   2.0689   39.625   2.1669 1.652924 2.995966 
1 1 1  -11    3   33 o   14.581   2.8823   2.2007   0.6505   1.2380   1.3025   3.1611   1.2995   11.901   4.2801   17.261   3.8615 -5.360052 5.764603 
1 1 1  -11    3   34 f   91.637   1.4689   84.570   1.9005   92.234   3.9229   77.368   3.6864   95.670   2.0502   87.604   2.1040 8.065971 2.937736 
1 1 1  -11    3   35 o   34.302   1.7221   11.813   0.8173   11.022   1.4316   12.866   1.9046   33.024   2.1674   35.580   2.6766 -2.555882 3.444111 
1 1 1  -11    3   36 o   32.608   1.8482   10.821   0.8509   11.299   1.7787   10.383   1.6312   33.283   2.6720   31.933   2.5541 1.349836 3.696398 
1 1 1  -11    3   37 o   56.659   1.5233   32.387   1.2049   34.621   2.7064   30.594   2.1719   58.345   2.3193   54.973   1.9754 3.371838 3.046571 
1 1 1  -11    3   38 o   11.572   3.0302   1.1160   0.6786   1.6773   1.3302   0.5315   1.3855   12.818   4.3481   10.325   4.2217 2.492825 6.060403 
1 1 1  -11    3   39 o   16.024   2.9877   2.8552   0.7132   1.8155   1.3978   3.9383   1.4561   13.163   4.4572   18.886   3.9797 -5.722309 5.975332 
1 1 1  -11    3   40 o   47.249   1.7072   22.771   1.1296   25.261   2.5221   20.751   2.0459   49.498   2.5477   45.001   2.2732 4.496899 3.414451 
1 1 1  -11    3   41 o   64.573   1.5132   43.072   1.3405   44.655   2.3839   41.039   3.0628   66.187   1.8009   62.960   2.4323 3.226772 3.026434 
1 1 1  -11    3   42 o   34.791   1.8131   12.728   0.8820   11.999   1.8831   13.369   1.6589   33.703   2.7937   35.878   2.3118 -2.175156 3.626191 
1 1 1  -11    3   43 o   27.604   2.4025   8.2943   0.9360   7.5479   1.7940   9.1085   1.9569   26.299   3.4108   28.909   3.3845 -2.609730 4.805034 
1 1 1  -11    3   44 o   12.170   3.5419   1.2801   0.9649   1.2564   1.6865   1.3117   2.2548   11.739   4.7119   12.600   5.2895 -0.8602037 7.083822 
1 1 1  -11    4    1 o  508.036   4.5099  2576.08   32.314  2379.12   61.136  2796.90   68.542  487.509   6.2702  528.563   6.4838 -41.05423 9.019754 
1 1 1  -11    4    2 o  405.472   3.6645  1645.22   21.011  1647.91   42.418  1642.58   41.632  405.797   5.2265  405.146   5.1379 0.6510620 7.328990 
1 1 1  -11    4    3 o  432.797   3.9612  1874.18   24.218  1856.39   47.023  1893.07   49.938  430.689   5.4591  434.906   5.7413 -4.216675 7.922352 
1 1 1  -11    4    4 o  134.051   1.4672  179.752   2.7738  178.895   5.7876  180.541   5.3268  133.743   2.1637  134.359   1.9823 -0.6154175 2.934494 
1 1 1  -11    4    5 o  340.094   3.1971  1155.56   15.351  1210.17   32.112  1105.55   29.411  347.777   4.6167  332.412   4.4239 15.36533 6.394136 
1 1 1  -11    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    4    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    4    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    4    9 o  118.216   1.8737  139.792   3.0966  139.632   6.7860  139.926   5.6955  118.152   2.8717  118.281   2.4076 -0.1287994 3.747466 
1 1 1  -11    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    4   11 o  567.812   5.8376  3239.36   44.837  3279.05   76.861  3183.79  107.612  572.210   6.7162  563.415   9.5500 8.794983 11.67516 
1 1 1  -11    4   12 o  349.086   3.7053  1212.72   16.099  1195.22   24.859  1244.88   45.687  345.633   3.5961  352.540   6.4797 -6.906860 7.410663 
1 1 1  -11    4   13 o  191.757   2.9589   0.0000   0.0000  ?   ?   367.866   11.348  ?   ?   191.757   2.9589      ?      ? 
1 1 1  -11    4   14 o  214.738   2.8776   0.0000   0.0000  ?   ?   461.346   12.359  ?   ?   214.738   2.8776      ?      ? 
1 1 1  -11    4   15 o  218.770   2.1488  479.197   6.6423  459.254   13.345  498.960   13.225  214.232   3.1146  223.308   2.9612 -9.075989 4.297548 
1 1 1  -11    4   16 o  146.534   1.5958  214.247   3.2863  223.485   7.1147  206.318   6.1071  149.458   2.3802  143.610   2.1263 5.847641 3.191619 
1 1 1  -11    4   17 o  140.606   2.3170   0.0000   0.0000  ?   ?   197.815   6.5157  ?   ?   140.606   2.3170      ?      ? 
1 1 1  -11    4   18 o  128.432   1.5615  161.746   2.7731  194.221   6.6048  138.243   4.7800  139.316   2.3704  117.548   2.0332 21.76862 3.122974 
1 1 1  -11    4   19 o  197.283   2.5600   0.0000   0.0000  ?   ?   389.551   10.101  ?   ?   197.283   2.5600      ?      ? 
1 1 1  -11    4   20 o   69.630   1.2220   48.528   1.1922   39.097   2.2733   58.927   2.5068   62.512   1.8183   76.749   1.6331 -14.23626 2.443986 
1 1 1  -11    4   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    4   22 o   63.071   1.1910   38.225   1.0154   24.309   1.6927   59.087   2.5375   49.292   1.7170   76.851   1.6509 -27.55885 2.381913 
1 1 1  -11    4   23 o  196.286   2.0025  385.777   5.5448  388.052   11.585  383.690   10.635  196.829   2.9428  195.743   2.7166 1.085815 4.005001 
1 1 1  -11    4   24 f  118.463   2.1238  140.470   5.0319  140.470   5.0319  ?   ?   118.463   2.1238  ?   ?       ?      ? 
1 1 1  -11    4   25 o   37.496   1.5192   14.362   0.7830   10.841   1.6005   17.735   1.5329   32.899   2.4324   42.094   1.8209 -9.194191 3.038460 
1 1 1  -11    4   26 o   44.476   1.9204   19.540   1.1915   16.451   2.1135   23.531   2.7310   40.510   2.6086   48.441   2.8189 -7.930664 3.840716 
1 1 1  -11    4   27 o  117.347   1.5694  138.372   2.5903  144.329   4.9674  131.881   5.4129  120.011   2.0696  114.683   2.3599 5.328003 3.138851 
1 1 1  -11    4   28 o   87.642   1.3234   76.892   1.6386   72.542   3.1703   81.546   3.3915   85.080   1.8631   90.204   1.8799 -5.123962 2.646750 
1 1 1  -11    4   29 o  118.247   1.5628  140.423   2.6110  145.668   5.1825  135.097   5.2623  120.485   2.1507  116.009   2.2681 4.476349 3.125623 
1 1 1  -11    4   30 o   98.273   1.4016   95.391   1.8439  105.019   4.6909   89.156   3.0382  102.234   2.2942   94.311   1.6107 7.923462 2.803190 
1 1 1  -11    4   31 o   64.554   1.2677   41.966   1.1512   38.689   2.3654   45.072   2.2426   62.076   1.9053   67.032   1.6727 -4.956528 2.535386 
1 1 1  -11    4   32 o  127.660   1.5852  163.571   2.8542  154.340   5.4067  173.893   6.0457  123.874   2.1823  131.445   2.2997 -7.570862 3.170373 
1 1 1  -11    4   33 o   28.288   2.1293   8.1109   0.8508   8.6999   1.7265   7.5387   1.6773   29.309   2.9453   27.267   3.0757 2.041595 4.258523 
1 1 1  -11    4   34 o   21.590   2.1834   4.7443   0.6657   4.3715   1.3087   5.1302   1.3548   20.717   3.1584   22.462   3.0157 -1.744129 4.366900 
1 1 1  -11    4   35 o   18.761   3.2063   3.8470   0.8396   4.2332   1.5421   3.3853   1.8432   19.883   4.0187   17.639   4.9971 2.244320 6.412550 
1 1 1  -11    4   36 o  103.758   1.4444  108.845   2.1176  111.968   4.3715  105.910   4.1073  105.180   2.0781  102.337   2.0067 2.843605 2.888845 
1 1 1  -11    4   37 f   59.149   1.3803   35.203   1.1482   30.542   2.1320   40.643   2.4883   54.935   1.9404   63.362   1.9636 -8.427231 2.760595 
1 1 1  -11    4   38 o   35.205   1.8820   13.049   0.8971   15.409   1.6589   10.270   1.9538   38.926   2.1308   31.485   3.1027 7.440689 3.763974 
1 1 1  -11    4   39 o   30.211   1.9412   9.4123   0.8263   9.0071   1.5575   9.8703   1.7603   29.558   2.6346   30.863   2.8517 -1.304710 3.882461 
1 1 1  -11    4   40 o   24.783   2.5258   6.6609   0.8301   9.1546   1.7541   4.4206   1.5759   29.636   2.9595   19.931   4.0940 9.704508 5.051661 
1 1 1  -11    4   41 o   37.884   1.5355   14.759   0.8225   14.948   1.6343   14.567   1.6558   38.142   2.1424   37.625   2.2004 0.5167503 3.071082 
1 1 1  -11    4   42 o   19.969   3.5747   4.8933   1.0207   5.7600   2.0459   4.0305   2.0367   21.943   4.7942   17.996   5.3037 3.947384 7.149367 
1 1 1  -11    4   43 o   17.364   3.2150   3.6082   0.8613   1.8278   1.6620   5.5235   1.7879   12.977   4.8145   21.750   4.2621 -8.772736 6.429956 
1 1 1  -11    4   44 o   23.032   3.5926   6.6689   1.1370   6.2085   2.1688   7.1762   2.3900   22.255   4.9958   23.809   5.1643 -1.553921 7.185250 
1 1 1  -11    5    1 o  656.446   10.857  4322.58  142.541  4322.58  142.541  ?   ?   656.446   10.857  ?   ?       ?      ? 
1 1 1  -11    5    2 o  338.574   2.9859  1146.41   14.287  1126.89   27.826  1167.01   29.362  335.616   4.1455  341.532   4.2986 -5.915436 5.971883 
1 1 1  -11    5    3 o  451.607   3.9137  2040.98   24.991  2027.47   49.339  2054.85   50.642  450.097   5.4810  453.118   5.5882 -3.021637 7.827422 
1 1 1  -11    5    4 o  314.823   2.9553  989.495   13.133  924.198   25.064  1061.36   27.587  303.938   4.1233  325.709   4.2348 -21.77051 5.910615 
1 1 1  -11    5    5 o  210.926   2.2096  445.059   6.5861  471.005   13.342  419.764   13.007  216.999   3.0741  204.854   3.1747 12.14525 4.419137 
1 1 1  -11    5    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    5    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    5    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    5    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    5   10 o  321.479   4.0757  1033.17   18.466  1062.33   39.113  1007.08   34.981  325.759   6.0033  317.200   5.5140 8.558319 8.151320 
1 1 1  -11    5   11 o  385.092   3.8967  1493.23   19.581  1523.05   32.044  1446.39   50.344  390.151   4.1066  380.033   6.6236 10.11853 7.793380 
1 1 1  -11    5   12 o  201.756   2.1871  400.070   5.6899  379.048   8.9825  436.399   15.523  194.670   2.3071  208.842   3.7164 -14.17203 4.374286 
1 1 1  -11    5   13 o  306.908   3.1249  949.891   12.411  972.425   20.149  913.747   32.317  311.754   3.2316  302.061   5.3495 9.692871 6.249814 
1 1 1  -11    5   14 o  457.821   5.5844  2099.90   51.133  2099.90   51.133  ?   ?   457.821   5.5844  ?   ?       ?      ? 
1 1 1  -11    5   15 o  178.342   1.9105  317.996   4.8141  339.545   9.8980  297.591   9.3727  184.221   2.6864  172.463   2.7173 11.75732 3.821084 
1 1 1  -11    5   16 o   99.752   1.2621   99.546   1.7739   87.149   3.4406  112.739   3.6618   93.340   1.8431  106.164   1.7246 -12.82491 2.524118 
1 1 1  -11    5   17 o  117.846   1.5148  137.547   2.4732  150.939   5.7539  127.451   4.3377  122.820   2.3424  112.871   1.9215 9.949089 3.029680 
1 1 1  -11    5   18 o   78.427   1.6647   0.0000   0.0000  ?   ?    61.529   2.6112  ?   ?    78.427   1.6647      ?      ? 
1 1 1  -11    5   19 o  181.333   1.8488  328.640   4.7338  313.335   9.0808  345.308   9.8888  176.932   2.5662  185.734   2.6621 -8.801666 3.697557 
1 1 1  -11    5   20 o   58.688   1.2305   34.419   1.0148   35.061   2.1842   33.863   1.8954   59.197   1.8449   58.180   1.6289 1.016922 2.461076 
1 1 1  -11    5   21 o   85.967   1.6706   74.118   2.0244   81.174   4.0550   67.083   4.0427   90.065   2.2512   81.869   2.4690 8.195534 3.341244 
1 1 1  -11    5   22 o   56.549   1.1399   30.872   0.8804   40.603   2.2057   24.407   1.4653   63.704   1.7312   49.394   1.4833 14.30981 2.279751 
1 1 1  -11    5   23 o  343.877   3.2034  1186.30   15.565  1260.83   31.989  1115.67   30.318  354.394   4.5132  333.359   4.5473 21.03485 6.406737 
1 1 1  -11    5   24 o  182.540   1.8681  333.563   4.8204  323.850   9.4218  343.738   9.8703  179.822   2.6198  185.257   2.6640 -5.434555 3.736282 
1 1 1  -11    5   25 o   91.983   1.2950   84.581   1.6811   76.588   3.2410   93.195   3.4929   87.473   1.8525   96.494   1.8099 -9.020897 2.589910 
1 1 1  -11    5   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    5   27 f  139.968   1.6822  193.256   3.2737  165.667   5.7385  229.899   7.6216  128.552   2.2320  151.385   2.5173 -22.83315 3.364302 
1 1 1  -11    5   28 o  100.702   1.4024  101.676   1.9968   99.244   3.9875  104.116   3.9997   99.493   2.0039  101.911   1.9624 -2.418327 2.804716 
1 1 1  -11    5   29 f   91.576   1.3405   84.103   1.7354   83.279   3.5144   84.907   3.4283   91.128   1.9282   92.024   1.8628 -0.8951721 2.681045 
1 1 1  -11    5   30 o   60.017   1.2512   36.185   1.0560   41.745   2.1688   30.907   2.0582   64.527   1.6806   55.506   1.8541 9.020199 2.502365 
1 1 1  -11    5   31 o  151.739   1.7107  231.307   3.6612  221.135   6.9489  242.636   7.7384  148.250   2.3436  155.228   2.4926 -6.977737 3.421334 
1 1 1  -11    5   32 o   90.382   1.4281   82.062   1.8196   83.018   3.8277   81.196   3.4683   90.863   2.1063   89.900   1.9290 0.9625092 2.856123 
1 1 1  -11    5   33 o   26.291   2.1662   7.2103   0.7665   5.6924   1.7019   8.4541   1.3947   23.631   3.6010   28.951   2.4087 -5.319849 4.332316 
1 1 1  -11    5   34 o  149.226   1.7697  224.685   3.7256  206.727   7.0717  244.678   7.8735  142.962   2.4733  155.490   2.5318 -12.52782 3.539406 
1 1 1  -11    5   35 o   59.755   1.2302   35.970   1.0390   36.864   2.0613   35.061   2.0951   60.513   1.7032   58.997   1.7756 1.515690 2.460423 
1 1 1  -11    5   36 o   39.408   1.5227   15.636   0.8422   14.374   1.5421   17.154   1.8555   37.692   2.0457   41.124   2.2559 -3.432484 3.045369 
1 1 1  -11    5   37 o   30.504   1.9376   9.6593   0.8068   8.5893   1.8186   10.512   1.4500   28.848   3.1521   32.160   2.2543 -3.311676 3.875242 
1 1 1  -11    5   38 f   34.361   2.0066   12.200   0.9690   10.466   1.9077   13.990   1.9692   31.814   2.9982   36.908   2.6676 -5.094414 4.013176 
1 1 1  -11    5   39 o   32.655   1.8313   10.880   0.8309   10.015   1.4684   12.008   1.9139   31.259   2.3488   34.051   2.8102 -2.792332 3.662535 
1 1 1  -11    5   40 o   13.019   3.6644   1.3517   1.0099   1.3670   2.0183   1.3363   2.0214   13.043   5.1838   12.996   5.1807 0.4673481E-01 7.328819 
1 1 1  -11    5   41 o   27.339   2.3679   7.8139   0.8824   11.545   2.0736   5.0504   1.5360   33.010   3.1409   21.668   3.5445 11.34245 4.735855 
1 1 1  -11    5   42 o   55.333   1.4365   31.526   1.1105   31.620   2.0429   31.414   2.4330   55.566   1.8382   55.099   2.2079 0.4672852 2.872939 
1 1 1  -11    5   43 o   16.650   3.8442   3.4970   1.0677   4.2670   2.0613   2.6696   2.2149   18.338   5.3137   14.963   5.5566 3.374689 7.688376 
1 1 1  -11    5   44 o   13.199   3.7875   1.6932   1.0489   0.8448   1.7357   2.9891   2.6511   11.081   4.6458   15.317   5.9831 -4.236328 7.575041 
1 1 1  -11    6    1 o  499.590   5.3728  2446.64   34.685  2288.98   54.703  2719.83   94.783  478.227   5.7194  520.953   9.0971 -42.72601 10.74564 
1 1 1  -11    6    2 o  564.376   5.9872  3224.55   46.101  2967.43  105.830  3423.00   81.684  544.063   9.7259  584.689   6.9853 -40.62537 11.97446 
1 1 1  -11    6    3 o  215.235   2.1245  463.595   6.4617  475.388   12.767  451.510   13.084  218.009   2.9281  212.461   3.0791 5.548355 4.249075 
1 1 1  -11    6    4 o  560.999   5.9147  3169.14   44.820  3247.50   76.984  3059.96  107.274  569.522   6.7587  552.475   9.7085 17.04675 11.82940 
1 1 1  -11    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    6    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    6    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    6    8 o  249.126   2.4219  621.586   8.5141  598.035   17.431  644.075   16.644  244.504   3.5645  253.748   3.2797 -9.244156 4.843713 
1 1 1  -11    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    6   10 o  378.748   3.3460  1435.69   17.915  1423.52   36.329  1447.52   35.343  377.161   4.8162  380.336   4.6463 -3.174957 6.692085 
1 1 1  -11    6   11 o  435.832   4.8329  1879.70   27.716  1799.88   44.910  2008.37   72.392  424.038   5.2955  447.626   8.0862 -23.58871 9.665817 
1 1 1  -11    6   12 o  270.282   2.7914  724.470   9.6004  706.495   15.077  755.979   26.428  265.753   2.8367  274.811   4.8085 -9.058228 5.582868 
1 1 1  -11    6   13 o  142.008   1.8529  200.171   3.6273  190.129   6.3222  213.688   8.5094  137.868   2.2928  146.148   2.9112 -8.279709 3.705733 
1 1 1  -11    6   14 o  359.818   3.2376  1295.93   16.470  1264.33   32.305  1328.79   33.598  355.348   4.5456  364.287   4.6115 -8.938599 6.475210 
1 1 1  -11    6   15 o  138.005   1.5522  188.633   3.0012  164.727   5.4282  218.195   6.7123  128.325   2.1150  147.686   2.2725 -19.36131 3.104450 
1 1 1  -11    6   16 o  166.829   2.6222   0.0000   0.0000  ?   ?   278.501   8.7490  ?   ?   166.829   2.6222      ?      ? 
1 1 1  -11    6   17 o  100.853   1.3704  101.893   1.9507   94.860   3.9107  108.893   3.8922   97.374   2.0081  104.331   1.8653 -6.957314 2.740745 
1 1 1  -11    6   18 o  140.134   1.6009  195.857   3.1633  215.507   6.7185  178.372   5.9781  146.753   2.2890  133.514   2.2387 13.23914 3.201820 
1 1 1  -11    6   19 o  199.602   1.9591  398.775   5.5294  405.528   11.210  392.202   10.912  201.268   2.7848  197.936   2.7564 3.332428 3.918242 
1 1 1  -11    6   20 o   58.823   1.1984   29.520   0.8641   59.412   2.8447   16.478   1.2411   77.060   1.8458   40.586   1.5290 36.47345 2.396774 
1 1 1  -11    6   21 o  152.301   1.8829  231.617   4.0360  222.416   7.5540  242.172   8.6661  149.069   2.5337  155.534   2.7859 -6.464966 3.765802 
1 1 1  -11    6   22 o   64.049   1.1169   40.869   1.0062   38.237   1.8678   43.942   2.1811   61.824   1.5106   66.273   1.6456 -4.449135 2.233747 
1 1 1  -11    6   23 o  106.992   1.4040  112.776   2.0701  101.490   3.5635  128.422   4.9398  100.712   1.7692  113.271   2.1805 -12.55977 2.807944 
1 1 1  -11    6   24 o  101.029   1.4169  101.269   2.0047  113.934   4.4851   91.033   3.6250  106.686   2.1020   95.372   1.9004 11.31459 2.833743 
1 1 1  -11    6   25 o   37.537   1.4979   14.271   0.7611   20.650   1.6497   8.8074   1.4131   45.421   1.8160   29.653   2.3827 15.76759 2.995859 
1 1 1  -11    6   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    6   27 o  102.902   1.4150  106.073   2.0528  106.783   4.3100  105.428   3.9199  103.221   2.0878  102.583   1.9106 0.6384048 2.830032 
1 1 1  -11    6   28 o   87.209   1.3950   76.464   1.7050   73.356   3.6403   79.202   3.2072   85.519   2.1284   88.899   1.8038 -3.380043 2.789925 
1 1 1  -11    6   29 o   77.914   1.3012   60.913   1.4320   62.924   2.8232   58.844   2.9061   79.226   1.7817   76.602   1.8969 2.623962 2.602427 
1 1 1  -11    6   30 o   33.705   1.4987   11.700   0.6890   8.5862   1.4223   14.626   1.3363   29.221   2.4337   38.189   1.7496 -8.967709 2.997383 
1 1 1  -11    6   31 o   57.388   1.2329   33.033   1.0002   33.955   2.0459   32.152   1.9569   58.169   1.7586   56.607   1.7285 1.562321 2.465850 
1 1 1  -11    6   32 o   61.573   1.2950   37.832   1.1199   34.425   2.0552   41.911   2.4607   58.557   1.7548   64.589   1.9049 -6.031673 2.589980 
1 1 1  -11    6   33 o  105.291   1.4974  111.331   2.2164  116.143   4.7892  107.185   4.1257  107.365   2.2304  103.217   1.9985 4.147171 2.994779 
1 1 1  -11    6   34 o   28.354   1.9005   8.1389   0.7596   7.9196   1.4408   8.3835   1.6067   27.966   2.5760   28.741   2.7950 -0.7755852 3.801015 
1 1 1  -11    6   35 o   26.704   2.1745   7.2639   0.8182   7.8612   1.7510   6.7400   1.5360   27.715   3.1590   25.693   2.9891 2.021784 4.348995 
1 1 1  -11    6   36 o  102.140   1.4875  105.534   2.1469  110.961   4.4267  100.424   4.1687  104.681   2.1144   99.599   2.0927 5.081635 2.974940 
1 1 1  -11    6   37 o   58.691   1.3215   34.622   1.0792   32.791   1.9261   36.956   2.4545   56.997   1.6897   60.385   2.0324 -3.387459 2.643041 
1 1 1  -11    6   38 o   28.252   1.9302   8.2104   0.7707   8.2575   1.5759   8.1654   1.5084   28.316   2.7828   28.188   2.6755 0.1274834 3.860361 
1 1 1  -11    6   39 o   20.241   2.6526   4.4548   0.7335   4.7770   1.3793   4.0888   1.5667   21.350   3.2303   19.132   4.2084 2.217955 5.305189 
1 1 1  -11    6   40 o   27.363   2.4427   8.0022   0.9119   8.4541   1.6220   7.4219   2.0828   28.502   2.8455   26.224   3.9713 2.278177 4.885449 
1 1 1  -11    6   41 o   24.255   2.7507   6.5616   0.8976   7.3697   1.6927   5.6494   1.9108   26.334   3.2139   22.176   4.4651 4.157934 5.501486 
1 1 1  -11    6   42 o   10.659   3.0249   0.4064   0.7628  -0.9708   1.4500   1.9354   1.6097   8.0276   3.7334   13.291   4.7603 -5.263402 6.049722 
1 1 1  -11    6   43 o   19.945   2.8702   4.7080   0.7954   2.8969   1.6189   6.4573   1.5636   15.448   4.7665   24.441   3.1988 -8.992899 5.740382 
1 1 1  -11    7    1 o   87.707   1.2740   76.636   1.5737   82.916   3.3823   71.172   2.9430   91.054   1.8573   84.360   1.7443 6.694084 2.547952 
1 1 1  -11    7    2 o  366.796   3.2707  1344.33   16.945  1426.12   35.224  1268.51   32.655  377.530   4.6650  356.061   4.5856 21.46918 6.541426 
1 1 1  -11    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    7    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    7    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    7   10 o  164.202   1.6918  270.111   3.9088  261.713   8.2053  277.752   7.4650  161.758   2.5363  166.645   2.2398 -4.886780 3.383685 
1 1 1  -11    7   11 o  360.889   3.7178  1282.68   16.559  1234.38   25.209  1375.14   48.261  351.251   3.5884  370.527   6.5125 -19.27640 7.435681 
1 1 1  -11    7   12 o  154.687   1.8811  237.962   3.6544  234.390   5.6863  244.387   10.227  153.086   1.8572  156.289   3.2717 -3.203445 3.762102 
1 1 1  -11    7   13 o  242.791   2.7589  593.959   9.2991  629.259   17.114  551.955   20.364  250.768   3.4123  234.814   4.3363 15.95496 5.517897 
1 1 1  -11    7   14 o  302.252   2.8492  911.390   12.134  850.329   22.770  981.052   25.977  291.461   3.9061  313.044   4.1491 -21.58307 5.698473 
1 1 1  -11    7   15 o  340.660   3.1097  1163.05   14.966  1123.01   30.278  1202.19   29.596  334.844   4.5212  346.477   4.2709 -11.63303 6.219464 
1 1 1  -11    7   16 o   97.876   1.3772   96.056   1.8983   84.892   3.7601  107.440   3.8339   92.117   2.0409  103.635   1.8497 -11.51814 2.754414 
1 1 1  -11    7   17 o   19.583   1.6550   3.7965   0.4509   2.8508   0.8141   4.9705   1.0107   16.879   2.4116   22.288   2.2673 -5.409307 3.310042 
1 1 1  -11    7   18 o  166.069   1.8324  273.492   4.2419  250.985   7.5602  302.263   9.6645  158.367   2.3869  173.771   2.7808 -15.40370 3.664737 
1 1 1  -11    7   19 o   30.969   1.3868   9.5872   0.6069   9.1484   1.1766   10.055   1.2534   30.238   1.9455   31.700   1.9769 -1.462053 2.773669 
1 1 1  -11    7   20 o   63.590   1.8792   0.0000   0.0000  ?   ?    40.458   2.3900  ?   ?    63.590   1.8792      ?      ? 
1 1 1  -11    7   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    7   22 o  230.318   2.2669  531.444   7.3834  529.385   14.838  533.483   14.696  229.871   3.2274  230.764   3.1843 -0.8936768 4.533865 
1 1 1  -11    7   23 f   70.908   1.2548   50.182   1.2515   48.252   2.3347   52.411   2.6972   69.444   1.6810   72.371   1.8635 -2.926727 2.509631 
1 1 1  -11    7   24 o  112.476   1.5058  126.592   2.3935  134.317   4.8937  119.197   4.6848  115.834   2.1124  109.118   2.1467 6.716339 3.011695 
1 1 1  -11    7   25 o   47.446   1.2971   22.673   0.8625   26.094   1.7203   19.234   1.7295   51.061   1.6846   43.831   1.9729 7.229290 2.594292 
1 1 1  -11    7   26 o   93.737   1.8887   86.651   2.4561  115.332   5.6463   64.570   4.3469  107.239   2.6326   80.234   2.7089 27.00514 3.777373 
1 1 1  -11    7   27 o   99.879   1.3660   99.964   1.9247  100.270   3.7048   99.634   4.0059  100.046   1.8516   99.712   2.0087 0.3334961 2.731906 
1 1 1  -11    7   28 o  108.174   1.4101  117.305   2.1359  117.725   4.6541  116.948   3.9475  108.329   2.1481  108.018   1.8272 0.3108749 2.820147 
1 1 1  -11    7   29 o   22.487   2.0601   5.0319   0.6341   5.4989   1.5268   4.7002   1.0844   23.349   3.2694   21.625   2.5073 1.724201 4.120165 
1 1 1  -11    7   30 o   12.056   3.0307   1.2760   0.6424   1.2227   1.4623   1.3179   1.1459   12.265   4.5227   11.847   4.0356 0.4176188 6.061413 
1 1 1  -11    7   31 o  103.131   1.4245  106.799   2.0764  112.552   4.2486  101.299   4.0612  105.848   2.0069  100.414   2.0222 5.434052 2.849065 
1 1 1  -11    7   32 o  102.031   1.5412  104.087   2.2108  117.510   4.8261   92.741   4.0796  108.047   2.2333   96.016   2.1244 12.03059 3.082382 
1 1 1  -11    7   33 o   81.649   1.5046   67.138   1.7372   67.550   3.4560   66.721   3.4929   81.906   2.1097   81.392   2.1457 0.5140305 3.009160 
1 1 1  -11    7   34 o   74.528   1.3592   55.949   1.4321   56.408   2.8324   55.480   2.8969   74.846   1.8921   74.211   1.9518 0.6344452 2.718403 
1 1 1  -11    7   35 o   68.105   1.3643   46.828   1.3125   49.619   2.6327   44.052   2.6173   70.146   1.8766   66.063   1.9809 4.083160 2.728678 
1 1 1  -11    7   36 o   37.071   1.4724   13.825   0.7671   11.769   1.4223   16.232   1.6650   34.096   2.0858   40.045   2.0789 -5.948860 2.944880 
1 1 1  -11    7   37 o   48.247   1.5031   23.567   1.0227   22.164   1.9354   25.138   2.1688   46.748   2.0700   49.747   2.1799 -2.999294 3.006104 
1 1 1  -11    7   38 o   29.260   1.8113   8.9470   0.7283   10.927   1.4193   6.8598   1.4961   32.754   2.1666   25.766   2.9032 6.988150 3.622508 
1 1 1  -11    7   39 o   29.070   1.9544   8.7595   0.8016   9.5938   1.6282   7.9503   1.5790   30.467   2.6720   27.672   2.8530 2.795012 3.908874 
1 1 1  -11    7   40 o   20.239   2.8924   4.5649   0.8028   4.0673   1.7449   4.9889   1.4868   18.793   4.6596   21.686   3.4282 -2.893000 5.784826 
1 1 1  -11    7   41 o   53.337   1.6534   29.236   1.2042   28.293   2.0736   30.542   2.8723   52.567   1.9723   54.106   2.6543 -1.539391 3.306897 
1 1 1  -11    7   42 o   26.269   2.6795   7.5566   0.9672   7.3912   1.6988   7.7752   2.2456   26.257   3.2350   26.281   4.2724 -0.2380562E-01 5.358999 
1 1 1  -11    7   43 o   31.158   2.0688   10.392   0.8936   13.394   1.8893   7.6984   1.6957   35.618   2.6522   26.699   3.1757 8.918854 4.137527 
1 1 1  -11    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    8    7 o  480.429   4.8806  2317.49   29.529  2288.54   81.221  2334.03   46.396  477.898   8.4977  482.960   4.8033 -5.061401 9.761280 
1 1 1  -11    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    8    9 o  408.806   3.5998  1671.28   20.796  1614.04   40.363  1732.12   42.897  401.595   5.0253  416.017   5.1557 -14.42197 7.199689 
1 1 1  -11    8   10 o   81.653   1.2521   67.437   1.4199   52.230   2.8170   82.892   2.8631   72.266   1.9491   91.041   1.5724 -18.77536 2.504279 
1 1 1  -11    8   11 f  213.425   2.3553  441.189   6.2460  407.556   9.4587  506.576   18.389  201.857   2.3429  224.994   4.0866 -23.13681 4.710539 
1 1 1  -11    8   12 o   23.809   1.3675   5.7029   0.4562   6.6539   0.9185   4.7647   0.9062   25.793   1.7806   21.826   2.0761 3.967436 2.735054 
1 1 1  -11    8   13 o  107.526   1.3731  113.090   1.9382  104.559   3.1027  127.288   5.1640  102.247   1.5173  112.805   2.2889 -10.55777 2.746137 
1 1 1  -11    8   14 o   55.256   1.1286   28.393   0.8064   22.069   1.2319   40.378   2.3347   46.975   1.3112   63.537   1.8373 -16.56149 2.257190 
1 1 1  -11    8   15 o   98.099   1.3179   96.003   1.8058   99.084   4.0120   93.481   3.2840   99.524   2.0156   96.674   1.6985 2.850189 2.635817 
1 1 1  -11    8   16 o  383.479   5.0713  1474.59   38.895  1474.59   38.895  ?   ?   383.479   5.0713  ?   ?       ?      ? 
1 1 1  -11    8   17 o  111.765   1.3271  124.145   2.0792  101.118   3.8400  151.336   4.5343  100.536   1.9098  122.994   1.8433 -22.45824 2.654225 
1 1 1  -11    8   18 o  141.802   1.5970  200.894   3.1979  214.014   6.6693  188.808   6.1440  146.242   2.2802  137.362   2.2364 8.879822 3.193907 
1 1 1  -11    8   19 o  125.605   1.5734  155.527   2.7170  141.413   4.6602  175.260   6.5157  118.884   1.9600  132.327   2.4620 -13.44340 3.146878 
1 1 1  -11    8   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    8   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    8   22 o   97.662   1.8543   95.438   3.6219   95.438   3.6219  ?   ?    97.662   1.8543  ?   ?       ?      ? 
1 1 1  -11    8   23 o   85.182   1.6806   72.601   2.8631   72.601   2.8631  ?   ?    85.182   1.6806  ?   ?       ?      ? 
1 1 1  -11    8   24 o   54.427   1.1449   29.514   0.8778   33.153   1.8801   26.327   1.6466   57.560   1.6331   51.294   1.6051 6.266136 2.289845 
1 1 1  -11    8   25 o  120.618   1.4311  145.685   2.4332  163.851   5.0135  128.554   4.7278  127.929   1.9595  113.306   2.0863 14.62305 2.862202 
1 1 1  -11    8   26 f   56.480   1.1759   31.934   0.9391   31.353   1.8555   32.529   1.9016   55.960   1.6579   57.000   1.6680 -1.039906 2.351793 
1 1 1  -11    8   27 o   37.025   1.3537   13.728   0.7083   13.372   1.3793   14.104   1.4561   36.533   1.8878   37.517   1.9406 -0.9833946 2.707352 
1 1 1  -11    8   28 o  153.391   1.7054  236.396   3.6963  226.142   7.4158  246.586   7.3697  150.057   2.4710  156.725   2.3512 -6.667953 3.410825 
1 1 1  -11    8   29 o  135.712   1.6699  184.377   3.1870  195.852   6.8997  174.526   5.9228  139.592   2.4714  131.831   2.2464 7.760727 3.339745 
1 1 1  -11    8   30 o   28.933   1.6078   8.4705   0.6514   9.3880   1.2626   7.4926   1.3455   30.575   2.0647   27.291   2.4652 3.284775 3.215618 
1 1 1  -11    8   31 o   64.233   1.2742   41.479   1.1543   45.266   2.3194   37.727   2.2979   67.166   1.7266   61.300   1.8743 5.866062 2.548346 
1 1 1  -11    8   32 o   90.649   1.3547   82.676   1.7286   84.363   3.2993   80.818   3.6311   91.648   1.8000   89.649   2.0252 1.998482 2.709484 
1 1 1  -11    8   33 o   73.323   1.2036   53.993   1.2471   53.130   2.4299   54.903   2.5620   72.728   1.6706   73.918   1.7330 -1.190666 2.407120 
1 1 1  -11    8   34 o   24.968   1.9916   6.2059   0.6877   5.2808   1.1858   7.4834   1.6374   22.827   2.5974   27.110   3.0199 -4.283360 3.983219 
1 1 1  -11    8   35 o   18.813   2.8125   3.6756   0.8201   7.1793   1.8063   0.7619   1.5022   26.417   3.4189   11.209   4.4668 15.20797 5.625034 
1 1 1  -11    8   36 o   73.800   1.5237   55.132   1.5699   54.568   2.8662   55.815   3.4714   73.470   1.9506   74.129   2.3414 -0.6587143 3.047457 
1 1 1  -11    8   37 o   11.412   3.1309   0.9717   0.7221   1.1244   1.3486   0.7956   1.5544   11.525   4.3247   11.300   4.5286 0.2241411 6.261887 
1 1 1  -11    8   38 o   43.620   1.6449   19.240   0.9793   18.134   1.6712   20.807   2.3654   42.251   1.9777   44.989   2.6289 -2.738136 3.289758 
1 1 1  -11    8   39 o   17.762   3.3529   3.5932   0.8494   3.9475   1.8954   3.3055   1.5391   18.454   5.0082   17.070   4.4594 1.384066 6.705850 
1 1 1  -11    8   40 o   28.087   2.0003   8.3162   0.7787   10.190   1.5636   6.4573   1.5514   31.405   2.4895   24.769   3.1316 6.635366 4.000581 
1 1 1  -11    8   41 o   13.536   2.9841   1.9531   0.7111   3.0044   1.2534   0.5745   1.6435   16.284   3.8952   10.789   4.5219 5.495019 5.968249 
1 1 1  -11    8   42 o   10.459   3.2712  -0.0369   0.9524  -0.2796   2.0582   0.1720   1.7725   10.506   4.7134   10.413   4.5374 0.9316826E-01 6.542481 
1 1 1  -11    8   43 o   28.462   2.4275   8.8192   0.9722   7.6339   1.8186   10.181   2.0890   26.410   3.4430   30.515   3.4229 -4.104115 4.854940 
1 1 1  -11    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    9    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    9    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    9    6 o  807.775   13.451  6558.44  217.313  6558.44  217.313  ?   ?   807.775   13.451  ?   ?       ?      ? 
1 1 1  -11    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    9    8 o  275.830   3.0959  764.933   11.858  796.633   21.685  726.681   26.167  282.184   3.8424  269.475   4.8552 12.70953 6.191708 
1 1 1  -11    9    9 f  545.129   4.5384  2973.53   34.948  3053.10   72.382  2899.26   67.575  552.159   6.5545  538.099   6.2790 14.05988 9.076761 
1 1 1  -11    9   10 o  457.839   5.6922   0.0000   0.0000  ?   ?   2098.75   52.123  ?   ?   457.839   5.6922      ?      ? 
1 1 1  -11    9   11 o  476.922   4.7666  2205.89   27.668  2051.85   41.278  2519.02   83.909  452.756   4.5586  501.088   8.3726 -48.33173 9.533188 
1 1 1  -11    9   12 o  368.216   4.1300  1343.56   20.136  1289.01   32.907  1429.57   51.886  358.822   4.5855  377.610   6.8703 -18.78854 8.260004 
1 1 1  -11    9   13 f  231.114   2.5242  527.570   7.4395  508.287   11.667  561.500   20.530  225.405   2.5881  236.822   4.3345 -11.41676 5.048391 
1 1 1  -11    9   14 o  331.067   3.2690  1109.52   14.479  1161.75   24.705  1035.56   34.978  340.681   3.6258  321.453   5.4406 19.22803 6.538082 
1 1 1  -11    9   15 o  230.860   3.1730   0.0000   0.0000  ?   ?   533.465   14.650  ?   ?   230.860   3.1730      ?      ? 
1 1 1  -11    9   16 o  187.721   1.9989  352.636   5.3029  349.673   10.353  355.746   10.872  186.916   2.7693  188.526   2.8834 -1.609528 3.997872 
1 1 1  -11    9   17 o  134.341   1.5626  180.444   2.9659  175.141   5.7446  186.105   6.1317  132.303   2.1710  136.378   2.2480 -4.075455 3.125227 
1 1 1  -11    9   18 o  226.702   3.0835  514.606   13.981  514.606   13.981  ?   ?   226.702   3.0835  ?   ?       ?      ? 
1 1 1  -11    9   19 o  218.278   3.1490   0.0000   0.0000  ?   ?   477.161   13.747  ?   ?   218.278   3.1490      ?      ? 
1 1 1  -11    9   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    9   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    9   22 f  109.707   1.3479  120.618   2.0843  116.251   4.3131  124.702   4.0335  107.779   2.0009  111.636   1.8066 -3.856613 2.695776 
1 1 1  -11    9   23 o  203.583   2.0215  415.113   5.8192  405.144   11.511  425.306   11.769  201.111   2.8618  206.055   2.8557 -4.944000 4.042915 
1 1 1  -11    9   24 o   63.099   1.6894   39.844   2.1320   39.844   2.1320  ?   ?    63.099   1.6894  ?   ?       ?      ? 
1 1 1  -11    9   25 o   83.044   1.4370   68.793   1.6811   74.677   3.6065   63.655   3.1488   86.355   2.0882   79.734   1.9746 6.621330 2.873935 
1 1 1  -11    9   26 o   28.608   1.4331   8.1985   0.5797   8.3528   1.1766   8.0486   1.1428   28.873   2.0375   28.343   2.0160 0.5299473 2.866247 
1 1 1  -11    9   27 o   63.601   1.1736   40.490   1.0487   40.154   1.9630   40.876   2.2518   63.324   1.5500   63.878   1.7625 -0.5540619 2.347113 
1 1 1  -11    9   28 o   94.659   1.4214   89.762   1.8950   87.985   3.5789   91.761   4.0274   93.678   1.9102   95.640   2.1055 -1.961937 2.842886 
1 1 1  -11    9   29 f  142.790   1.7185  203.887   3.4530  225.048   7.4834  185.758   6.4113  149.613   2.5009  135.967   2.3576 13.64577 3.437012 
1 1 1  -11    9   30 o   28.999   1.5253   8.4120   0.6132   11.228   1.3486   6.0641   1.1244   33.439   2.0165   24.560   2.2890 8.879244 3.050575 
1 1 1  -11    9   31 o   87.035   1.4123   76.148   1.7352   77.669   3.3792   74.542   3.5666   87.944   1.9212   86.126   2.0706 1.817993 2.824583 
1 1 1  -11    9   32 o   24.699   2.0459   6.4120   0.6754   4.4329   1.4285   8.1869   1.2810   20.885   3.4199   28.513   2.2464 -7.627747 4.091710 
1 1 1  -11    9   33 o   99.146   1.5273   98.796   2.1353  110.119   4.5066   88.599   4.0581  104.532   2.1556   93.760   2.1641 10.77126 3.054502 
1 1 1  -11    9   34 o   16.484   2.7898   2.8190   0.7303   0.8663   1.4531   4.7923   1.4684   11.333   4.4289   21.634   3.3937 -10.30089 5.579679 
1 1 1  -11    9   35 o   27.448   2.3104   7.6578   0.8832   6.9274   1.5667   8.6016   2.0244   26.019   3.0107   28.877   3.5053 -2.857935 4.620716 
1 1 1  -11    9   36 o   47.497   1.4979   22.877   0.9989   23.163   1.8770   22.552   2.1350   47.859   1.9610   47.135   2.2648 0.7234077 2.995775 
1 1 1  -11    9   37 o   23.325   2.8514   5.8535   0.9068   6.2362   1.7111   5.4221   1.9292   24.463   3.4973   22.186   4.5047 2.277290 5.702884 
1 1 1  -11    9   38 o   37.423   2.0992   14.536   1.1064   14.921   2.1258   14.119   2.3071   38.014   2.7961   36.831   3.1319 1.182861 4.198463 
1 1 1  -11    9   39 o   37.354   1.7257   14.659   0.8787   17.053   1.6312   11.864   1.9046   40.905   1.9939   33.803   2.8172 7.101223 3.451471 
1 1 1  -11    9   40 o   10.525   3.2917  -0.4992   1.0036   0.8479   2.0705  -1.7664   1.9476   12.203   5.0927   8.8457   4.1720 3.357573 6.583438 
1 1 1  -11    9   41 o   18.678   3.0917   3.9997   0.8645   2.1228   1.6527   6.0580   1.8125   13.833   4.8364   23.522   3.8528 -9.688349 6.183410 
1 1 1  -11    9   42 o   13.454   3.1180   2.0059   0.6928   1.3885   1.2902   2.7218   1.4961   11.689   4.2543   15.219   4.5595 -3.530033 6.236077 
1 1 1  -11    9   43 o   59.675   1.6676   37.309   1.3983   42.563   2.8293   32.176   2.7648   63.996   2.2105   55.354   2.4974 8.641750 3.335165 
1 1 1  -11   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   10    4 o  359.494   3.1637  1292.95   16.080  1249.71   31.786  1337.22   32.545  353.411   4.4970  365.577   4.4511 -12.16586 6.327389 
1 1 1  -11   10    5 o  351.136   3.6613  1244.27   16.268  1195.54   44.000  1272.86   25.811  345.567   6.3664  356.706   3.6180 -11.13855 7.322598 
1 1 1  -11   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   10    8 o  525.923   4.4524  2760.59   32.942  2919.05   71.104  2623.82   61.379  539.908   6.5849  511.938   5.9947 27.96973 8.904897 
1 1 1  -11   10    9 o  273.383   2.5420  747.460   9.8053  754.569   20.472  740.926   18.819  274.625   3.7272  272.141   3.4576 2.484497 5.084006 
1 1 1  -11   10   10 o  338.708   2.9125  1146.64   13.927  1106.10   26.711  1190.81   29.101  332.467   4.0171  344.950   4.2182 -12.48346 5.824935 
1 1 1  -11   10   11 o  233.051   2.6572  519.970   7.9351  455.519   12.220  639.313   22.628  213.384   2.8635  252.718   4.4770 -39.33325 5.314415 
1 1 1  -11   10   12 o  306.133   3.4098  944.594   14.274  981.466   25.184  896.351   32.950  313.137   4.0213  299.128   5.5077 14.00870 6.819503 
1 1 1  -11   10   13 o  345.438   3.5778  1208.10   16.140  1252.85   26.597  1139.04   41.048  353.791   3.7589  337.084   6.0887 16.70728 7.155531 
1 1 1  -11   10   14 o   86.154   1.4335   74.906   1.7002   79.574   3.0689   69.108   3.8123   89.194   1.7204   83.113   2.2935 6.080193 2.866993 
1 1 1  -11   10   15 o  154.985   1.9681  240.872   4.3015  260.088   8.5617  221.469   8.6446  161.215   2.6554  148.755   2.9057 12.45985 3.936212 
1 1 1  -11   10   16 o  470.648   4.1330  2211.96   27.327  2048.12   50.329  2406.61   59.793  451.763   5.5702  489.533   6.1072 -37.76950 8.265903 
1 1 1  -11   10   17 o  142.148   2.2573   0.0000   0.0000  ?   ?   202.190   6.4174  ?   ?   142.148   2.2573      ?      ? 
1 1 1  -11   10   18 o  345.632   3.0935  1196.31   15.102  1113.87   29.162  1284.85   31.322  333.298   4.3748  357.967   4.3750 -24.66898 6.187066 
1 1 1  -11   10   19 o   25.894   1.7134   6.7048   0.6142   4.7831   1.1366   8.9641   1.3363   21.859   2.5999   29.929   2.2325 -8.069681 3.426895 
1 1 1  -11   10   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   10   21 o   10.261   2.8097   0.5748   0.5982  -0.0338   1.3732   1.0445   1.0598   9.5611   4.0754   10.961   3.8689 -1.399642 5.619390 
1 1 1  -11   10   22 o  152.564   2.4545   0.0000   0.0000  ?   ?   233.026   7.4895  ?   ?   152.564   2.4545      ?      ? 
1 1 1  -11   10   23 o  102.439   1.4489  105.091   2.0917  106.233   4.0059  103.843   4.3776  103.027   1.9441  101.852   2.1490 1.174850 2.897881 
1 1 1  -11   10   24 o  148.481   1.7522  220.584   3.6650  216.051   6.9304  225.672   7.7783  146.875   2.3593  150.087   2.5913 -3.211380 3.504414 
1 1 1  -11   10   25 o   46.694   2.0128   22.018   1.3072   27.645   2.7064   16.761   2.5283   52.517   2.5767   40.871   3.0929 11.64585 4.025628 
1 1 1  -11   10   26 f   37.239   1.3454   13.908   0.7073   13.025   1.4193   14.786   1.4100   36.057   1.9681   38.421   1.8350 -2.363899 2.690854 
1 1 1  -11   10   27 o  104.685   1.9441   0.0000   0.0000  ?   ?   109.839   4.0704  ?   ?   104.685   1.9441      ?      ? 
1 1 1  -11   10   28 o   34.293   1.3937   11.739   0.6727   10.214   1.2595   13.486   1.4438   31.915   1.9733   36.671   1.9686 -4.756897 2.787333 
1 1 1  -11   10   29 o   36.718   1.4855   13.536   0.7706   13.575   1.5022   13.495   1.5821   36.776   2.0424   36.660   2.1578 0.1162109 2.971051 
1 1 1  -11   10   30 o   25.595   1.9543   6.5355   0.6982   5.1087   1.2657   8.2913   1.5575   22.508   2.8116   28.682   2.7151 -6.174305 3.908571 
1 1 1  -11   10   31 o   76.072   1.2947   58.105   1.3923   55.966   2.7709   60.266   2.7986   74.660   1.8557   77.484   1.8059 -2.823830 2.589386 
1 1 1  -11   10   32 o   45.428   1.4333   20.757   0.9207   20.957   1.8647   20.561   1.8186   45.643   2.0427   45.214   2.0111 0.4294968 2.866583 
1 1 1  -11   10   33 o   99.058   1.4196   98.828   1.9882   97.809   4.0090   99.831   3.9444   98.542   2.0341   99.573   1.9807 -1.031654 2.839153 
1 1 1  -11   10   34 o   21.583   2.7663   5.1516   0.7480   6.0242   1.2503   3.8523   1.8616   24.371   2.5652   18.795   4.9019 5.575560 5.532548 
1 1 1  -11   10   35 o   10.324   3.0207   0.1916   0.7346   0.9523   1.1643  -1.1090   1.9907   10.766   4.0226   9.8820   4.5074 0.8839645 6.041318 
1 1 1  -11   10   36 o   45.652   1.5437   21.096   0.9889   20.524   1.8309   21.768   2.1504   45.023   2.0333   46.281   2.3232 -1.257545 3.087313 
1 1 1  -11   10   37 o   32.996   2.1136   11.300   0.9206   11.588   1.5360   10.869   2.2979   33.735   2.2766   32.257   3.5618 1.478157 4.227241 
1 1 1  -11   10   38 o   32.028   2.0325   10.541   0.9040   7.7537   1.6497   13.919   1.9999   27.321   3.0190   36.734   2.7221 -9.413170 4.064985 
1 1 1  -11   10   39 o   55.125   1.7545   31.315   1.3647   30.210   2.7955   32.370   2.6665   54.107   2.5833   56.142   2.3748 -2.035255 3.508995 
1 1 1  -11   10   40 o   44.422   1.8605   20.627   1.1451   21.658   2.0951   19.384   2.5252   45.861   2.2842   42.983   2.9374 2.877575 3.721032 
1 1 1  -11   10   41 o   14.501   3.6170   2.3892   0.9246   2.4484   1.9292   2.3347   1.7756   14.663   5.2154   14.339   5.0130 0.3245726 7.233977 
1 1 1  -11   10   42 o   34.211   2.0445   12.293   0.9803   10.168   1.7910   14.862   2.1658   30.975   2.8910   37.447   2.8917 -6.472544 4.089043 
1 1 1  -11   10   43 o   20.654   3.7275   5.7145   1.1923   7.2714   1.8094   2.7064   3.4959   25.698   3.5205   15.610   6.5713 10.08784 7.454916 
1 1 1  -11   11    1 o  436.742   5.1428  1908.87   44.922  1908.87   44.922  ?   ?   436.742   5.1428  ?   ?       ?      ? 
1 1 1  -11   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   11    3 o  422.241   7.3824  1785.63   62.343  1785.63   62.343  ?   ?   422.241   7.3824  ?   ?       ?      ? 
1 1 1  -11   11    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   11    6 o  578.261   9.5545   0.0000   0.0000  ?   ?   3352.99  110.500  ?   ?   578.261   9.5545      ?      ? 
1 1 1  -11   11    7 o  338.921   3.7716  1145.06   15.636  1164.85   45.438  1134.68   23.839  341.058   6.6613  336.783   3.5392 4.275421 7.543134 
1 1 1  -11   11    8 o   81.327   1.1172   66.269   1.2817   61.618   2.5866   70.837   2.5405   78.493   1.6477   84.161   1.5093 -5.667984 2.234474 
1 1 1  -11   11    9 f  533.865   4.3911  2850.82   33.057  2938.89   69.753  2771.49   62.838  541.660   6.4388  526.070   5.9724 15.59052 8.782217 
1 1 1  -11   11   10 o  442.664   5.4030   0.0000   0.0000  ?   ?   1962.26   47.834  ?   ?   442.664   5.4030      ?      ? 
1 1 1  -11   11   11 o  416.384   4.0511  1737.21   21.988  1738.24   35.709  1735.55   57.222  416.711   4.2846  416.056   6.8767 0.6547546 8.102300 
1 1 1  -11   11   12 o  167.745   1.8960  279.203   4.1760  271.276   6.7768  291.932   10.881  164.683   2.0575  170.807   3.1852 -6.123581 3.791949 
1 1 1  -11   11   13 o  219.172   2.3765  483.602   6.8204  493.581   11.210  468.096   17.418  222.116   2.5234  216.229   4.0277 5.887115 4.752910 
1 1 1  -11   11   14 o   71.865   1.4211   51.946   1.4330   58.899   2.8477   44.903   2.8846   76.734   1.8556   66.996   2.1528 9.738045 2.842154 
1 1 1  -11   11   15 o  122.224   1.6341  144.682   2.5802  130.692   4.0335  169.519   7.1608  114.301   1.7644  130.146   2.7511 -15.84485 3.268271 
1 1 1  -11   11   16 o  394.212   3.5666  1546.65   19.694  1409.59   35.694  1715.36   43.936  374.944   4.7599  413.480   5.3129 -38.53680 7.133252 
1 1 1  -11   11   17 o  290.113   2.6553  843.236   10.894  839.159   21.857  847.288   21.719  289.410   3.7762  290.815   3.7342 -1.404327 5.310694 
1 1 1  -11   11   18 o  262.781   2.5149  691.772   9.3452  707.066   18.844  676.724   18.540  265.664   3.5465  259.899   3.5667 5.765381 5.029810 
1 1 1  -11   11   19 o   49.747   2.0594   0.0000   0.0000  ?   ?    24.763   2.0490  ?   ?    49.747   2.0594      ?      ? 
1 1 1  -11   11   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   11   21 o   62.453   1.8274   39.027   2.2825   39.027   2.2825  ?   ?    62.453   1.8274  ?   ?       ?      ? 
1 1 1  -11   11   22 o   13.023   2.9570   1.6465   0.6190   1.9139   1.2841   1.3978   1.1950   13.813   4.2417   12.234   4.1212 1.578542 5.914084 
1 1 1  -11   11   23 o  126.908   2.3069  161.255   5.8552  161.255   5.8552  ?   ?   126.908   2.3069  ?   ?       ?      ? 
1 1 1  -11   11   24 o   82.120   1.3090   67.728   1.5022   70.192   2.7955   64.865   3.2471   83.747   1.6690   80.492   2.0170 3.255234 2.618023 
1 1 1  -11   11   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   11   26 f  178.318   2.7177   0.0000   0.0000  ?   ?   319.159   9.6922  ?   ?   178.318   2.7177      ?      ? 
1 1 1  -11   11   27 o  145.427   1.7313  211.882   3.5540  226.434   7.4619  198.648   6.7860  150.177   2.4844  140.677   2.4119 9.499603 3.462579 
1 1 1  -11   11   28 o   45.358   1.3122   20.835   0.8298   24.134   1.6251   17.394   1.6957   49.075   1.6557   41.640   2.0362 7.434723 2.624398 
1 1 1  -11   11   29 o  101.603   1.5062  103.613   2.1508  104.390   4.6080  102.933   4.0335  101.933   2.2603  101.272   1.9914 0.6605988 3.012442 
1 1 1  -11   11   30 o   33.653   1.6488   11.399   0.7726   8.5924   1.4531   14.586   1.6497   29.213   2.4870   38.093   2.1653 -8.879774 3.297567 
1 1 1  -11   11   31 o   75.565   1.3316   57.221   1.4200   62.727   2.9798   52.209   2.7126   79.030   1.8853   72.101   1.8811 6.929314 2.663218 
1 1 1  -11   11   32 o   33.397   1.6572   11.193   0.7792   10.251   1.4531   12.282   1.6804   31.897   2.2778   34.898   2.4076 -3.001001 3.314317 
1 1 1  -11   11   33 o   44.549   1.5537   19.900   0.9732   17.916   1.7971   22.244   2.1228   42.153   2.1317   46.945   2.2609 -4.792656 3.107353 
1 1 1  -11   11   34 o   24.651   2.4710   6.6013   0.7818   3.9506   1.5698   9.2314   1.5575   19.144   4.2138   30.157   2.5823 -11.01282 4.942079 
1 1 1  -11   11   35 f   11.910   3.4373   0.7157   0.9152   0.9308   1.7265   0.4731   1.9476   12.031   4.7904   11.789   4.9307 0.2425346 6.874604 
1 1 1  -11   11   36 o   35.585   1.7675   12.863   0.8832   12.236   1.6312   13.603   1.9261   34.682   2.3517   36.488   2.6394 -1.806057 3.535072 
1 1 1  -11   11   37 o   58.024   1.4012   34.124   1.1481   34.821   2.3839   33.476   2.2149   58.573   2.0350   57.474   1.9269 1.099022 2.802482 
1 1 1  -11   11   38 o   22.302   2.4103   5.2160   0.7563   5.0811   1.4193   5.3699   1.6189   22.052   3.2179   22.552   3.5893 -0.5001698 4.820590 
1 1 1  -11   11   39 o   13.982   3.4315   2.0416   0.8386   1.5391   1.6681   2.5498   1.6865   12.836   4.8111   15.127   4.8944 -2.291298 6.863075 
1 1 1  -11   11   40 o   13.448   3.6343   1.7464   0.9661   2.0613   1.9323   1.4316   1.9323   14.037   5.1946   12.859   5.0843 1.178133 7.268664 
1 1 1  -11   11   41 o   12.264   3.3907   1.3632   0.8422   1.5237   1.4469   1.1397   2.0152   12.202   4.4989   12.326   5.0743 -0.1243801 6.781492 
1 1 1  -11   11   42 f   11.833   3.5789   0.6875   1.0591   0.1167   1.9692   1.3517   2.2917   10.708   4.7215   12.959   5.3797 -2.250978 7.157805 
1 1 1  -11   11   43 o   38.788   2.4133   16.654   1.2997   18.874   2.5006   14.251   2.7064   41.913   2.9831   35.664   3.7943 6.248600 4.826581 
1 1 1  -11   12    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   12    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   12    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   12    6 o  159.049   1.9388  249.634   3.7439  263.851   11.136  242.433   5.6402  162.404   3.4285  155.694   1.8113 6.709702 3.877540 
1 1 1  -11   12    7 o  286.829   3.2378  815.801   11.121  846.249   33.549  800.704   16.635  290.733   5.7698  282.924   2.9398 7.809265 6.475548 
1 1 1  -11   12    8 o  448.544   3.8303  2009.98   24.218  2106.04   51.444  1924.54   45.760  458.629   5.6084  438.458   5.2183 20.17044 7.660640 
1 1 1  -11   12    9 o   96.598   1.6585   93.324   3.2041   93.324   3.2041  ?   ?    96.598   1.6585  ?   ?       ?      ? 
1 1 1  -11   12   10 o  151.510   1.6535  229.958   3.5341  219.639   7.2315  239.822   6.9120  148.179   2.4401  154.841   2.2320 -6.662628 3.306941 
1 1 1  -11   12   11 f  152.720   1.7790  238.445   3.7144  278.507   6.9274  192.129   8.0087  166.864   2.0757  138.576   2.8896 28.28781 3.557910 
1 1 1  -11   12   12 o  260.776   2.6991  685.971   9.3004  706.139   15.504  655.736   23.243  265.657   2.9181  255.896   4.5414 9.760498 5.398157 
1 1 1  -11   12   13 f  280.580   2.7944  800.649   10.716  882.760   19.375  699.036   23.977  296.986   3.2620  264.174   4.5381 32.81168 5.588803 
1 1 1  -11   12   14 o  307.522   3.1784  949.779   12.796  957.281   20.939  937.989   32.907  309.222   3.3857  305.823   5.3801 3.399261 6.356784 
1 1 1  -11   12   15 o  258.166   2.8250  666.808   9.3680  664.166   14.951  671.241   25.086  257.592   2.9022  258.740   4.8477 -1.148560 5.650018 
1 1 1  -11   12   16 o  148.261   1.9559  219.582   3.9309  217.415   6.7123  222.646   9.4863  147.403   2.2769  149.120   3.1808 -1.717438 3.911702 
1 1 1  -11   12   17 o  239.245   3.2493   0.0000   0.0000  ?   ?   573.213   15.547  ?   ?   239.245   3.2493      ?      ? 
1 1 1  -11   12   18 o  182.468   2.5565  333.272   9.3297  333.272   9.3297  ?   ?   182.468   2.5565  ?   ?       ?      ? 
1 1 1  -11   12   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   12   20 o  176.954   2.6412  309.445   6.5231  368.179   14.915  263.789   11.594  191.654   3.8910  162.255   3.5727 29.39928 5.282433 
1 1 1  -11   12   21 o   43.073   1.1607   18.644   0.7012   17.301   1.4715   19.867   1.3394   41.583   1.7693   44.563   1.5028 -2.979645 2.321424 
1 1 1  -11   12   22 o   69.859   1.9129   48.839   2.6726   48.839   2.6726  ?   ?    69.859   1.9129  ?   ?       ?      ? 
1 1 1  -11   12   23 o   83.146   1.2246   68.635   1.4286   81.961   3.1365   57.489   2.6235   90.499   1.7329   75.794   1.7307 14.70498 2.449123 
1 1 1  -11   12   24 o  180.149   2.5937  325.199   9.3450  325.199   9.3450  ?   ?   180.149   2.5937  ?   ?       ?      ? 
1 1 1  -11   12   25 o   84.409   1.2820   71.235   1.5253   80.625   3.1918   62.641   2.9215   89.730   1.7786   79.088   1.8470 10.64203 2.564089 
1 1 1  -11   12   26 o   93.386   1.9556   0.0000   0.0000  ?   ?    87.386   3.6526  ?   ?    93.386   1.9556      ?      ? 
1 1 1  -11   12   27 o   46.356   1.2035   21.980   0.7649   28.010   1.5237   15.901   1.5360   52.887   1.4405   39.824   1.9285 13.06253 2.407094 
1 1 1  -11   12   28 o   23.036   2.1020   5.4830   0.6519   4.4820   1.4715   6.2792   1.1704   21.068   3.4922   25.003   2.3405 -3.935368 4.204029 
1 1 1  -11   12   29 o   68.366   1.3704   46.911   1.3248   45.874   2.6450   47.951   2.6542   67.607   1.9561   69.125   1.9199 -1.517937 2.740860 
1 1 1  -11   12   30 o   73.064   1.2309   53.363   1.2656   57.201   2.7341   50.055   2.3562   75.490   1.8109   70.638   1.6678 4.852440 2.461884 
1 1 1  -11   12   31 o   25.729   2.0209   6.7295   0.7140   6.9949   1.2718   6.3898   1.6282   26.350   2.4133   25.109   3.2422 1.240559 4.041775 
1 1 1  -11   12   32 o   39.364   1.4154   15.645   0.7833   13.640   1.5606   17.667   1.5729   36.807   2.1199   41.921   1.8760 -5.113743 2.830816 
1 1 1  -11   12   33 o   98.428   1.4891   97.687   2.0726   96.940   4.1042   98.448   4.1871   98.054   2.0928   98.803   2.1189 -0.7497253 2.978216 
1 1 1  -11   12   34 o   23.505   2.2620   5.4276   0.7142   4.4390   1.1551   7.0287   1.8708   20.885   2.7654   26.126   3.5804 -5.241465 4.524024 
1 1 1  -11   12   35 o   38.246   1.6321   14.721   0.8665   10.777   1.5729   19.559   1.9292   32.562   2.4152   43.930   2.1958 -11.36753 3.264150 
1 1 1  -11   12   36 o   50.769   1.5345   26.152   1.0995   26.514   2.2917   25.817   2.1135   51.082   2.2432   50.457   2.0944 0.6247864 3.068944 
1 1 1  -11   12   37 o   49.029   1.6096   24.518   1.1150   25.338   2.2088   23.682   2.2518   49.882   2.2140   48.175   2.3371 1.706882 3.219258 
1 1 1  -11   12   38 o   21.468   2.9216   5.0207   0.8432   5.9228   1.9323   4.3223   1.4961   23.094   4.3432   19.842   3.9091 3.251396 5.843296 
1 1 1  -11   12   39 o   68.706   1.5048   48.202   1.4614   49.905   2.9952   46.581   2.8539   69.880   2.1431   67.533   2.1130 2.347008 3.009565 
1 1 1  -11   12   40 o   25.863   2.3071   7.1163   0.8355   7.1731   1.5544   7.0502   1.8063   26.103   2.9775   25.622   3.5250 0.4810314 4.614201 
1 1 1  -11   12   41 o   16.205   3.8383   3.2270   1.0410   3.4836   1.9814   2.9430   2.1934   16.785   5.2924   15.626   5.5607 1.158965 7.676629 
1 1 1  -11   12   42 o   24.086   2.6053   6.3927   0.8546   4.8753   1.5421   8.2790   1.9169   20.669   3.8736   27.503   3.4849 -6.834007 5.210525 
1 1 1  -11   12   43 f   18.846   4.4395   4.9229   1.3786   6.4604   3.1058   3.6956   2.4791   21.049   6.6237   16.644   5.9129 4.405539 8.878955 
1 1 1  -11   13    1 o  180.598   2.5405   0.0000   0.0000  ?   ?   326.222   9.1761  ?   ?   180.598   2.5405      ?      ? 
1 1 1  -11   13    2 o  307.120   3.2650  945.058   13.612  936.428   32.493  951.281   23.427  305.879   5.3113  308.360   3.7986 -2.481232 6.529932 
1 1 1  -11   13    3 o  340.637   2.9929  1160.96   14.417  1152.48   28.726  1169.52   28.944  339.387   4.2321  341.887   4.2330 -2.499390 5.985737 
1 1 1  -11   13    4 o  593.284   7.0452  3530.44   59.101  3599.31  119.869  3463.46  116.582  598.982   10.006  587.586   9.9204 11.39600 14.09031 
1 1 1  -11   13    5 o  363.213   3.6175  1322.22   16.616  1313.67   45.487  1327.14   26.180  362.206   6.2792  364.220   3.5939 -2.014343 7.234937 
1 1 1  -11   13    6 o  266.825   2.9699  709.104   9.6812  723.139   28.210  701.770   14.739  268.778   5.2479  264.872   2.7824 3.905792 5.939827 
1 1 1  -11   13    7 o  223.557   2.5866  489.257   6.8903  532.743   21.252  468.394   10.196  230.713   4.6057  216.400   2.3558 14.31358 5.173262 
1 1 1  -11   13    8 o  342.757   3.8346  1163.85   17.056  1229.44   45.555  1124.59   27.264  350.292   6.5024  335.222   4.0666 15.06995 7.669283 
1 1 1  -11   13    9 o   58.620   1.0143   30.396   0.7438   51.763   2.3531   20.521   1.0875   71.942   1.6355   45.298   1.2004 26.64325 2.028692 
1 1 1  -11   13   10 o  119.131   1.4022  139.545   2.3011  160.650   5.5112  124.416   3.9506  126.730   2.1744  111.532   1.7711 15.19874 2.804374 
1 1 1  -11   13   11 o  111.073   1.5615  121.529   2.1757  116.837   3.3577  130.167   6.1809  108.083   1.5533  114.064   2.7094 -5.980759 3.123063 
1 1 1  -11   13   12 o  215.934   2.3268  467.870   6.7535  473.367   11.459  459.979   16.447  217.514   2.6340  214.353   3.8365 3.160248 4.653694 
1 1 1  -11   13   13 o  193.884   2.0923  379.769   5.5133  399.310   9.6614  353.796   12.841  199.774   2.4181  187.994   3.4153 11.77998 4.184631 
1 1 1  -11   13   14 o   93.782   1.3801   88.106   1.8222  100.209   3.7325   76.560   3.5604  100.085   1.8646   87.479   2.0350 12.60625 2.760115 
1 1 1  -11   13   15 o  316.021   3.1812  986.771   12.744  948.719   19.864  1054.89   35.558  307.825   3.2264  324.218   5.4837 -16.39374 6.362465 
1 1 1  -11   13   16 o  190.398   2.0806  360.281   5.0847  352.582   8.0640  373.420   13.763  187.715   2.1479  193.081   3.5639 -5.365662 4.161155 
1 1 1  -11   13   17 o  274.688   2.5127  755.889   9.7592  756.713   19.747  755.085   19.295  274.830   3.5925  274.545   3.5140 0.2848816 5.025417 
1 1 1  -11   13   18 o  225.633   2.1446  508.807   6.8296  539.077   14.362  481.361   13.022  232.013   3.0950  219.254   2.9697 12.75931 4.289279 
1 1 1  -11   13   19 o  162.726   2.6043   0.0000   0.0000  ?   ?   265.052   8.4756  ?   ?   162.726   2.6043      ?      ? 
1 1 1  -11   13   20 o   64.768   1.6032   41.967   2.0767   41.967   2.0767  ?   ?    64.768   1.6032  ?   ?       ?      ? 
1 1 1  -11   13   21 o  212.975   2.9216  454.321   12.445  454.321   12.445  ?   ?   212.975   2.9216  ?   ?       ?      ? 
1 1 1  -11   13   22 o   19.439   2.1385   3.8914   0.5369   1.7572   0.9462   6.6908   1.2411   13.026   3.5399   25.851   2.4005 -12.82419 4.277049 
1 1 1  -11   13   23 o  105.985   1.9913   0.0000   0.0000  ?   ?   112.447   4.2209  ?   ?   105.985   1.9913      ?      ? 
1 1 1  -11   13   24 o   64.460   1.5301   41.651   1.3925   40.400   2.8477   42.848   2.7249   63.508   2.2420   65.412   2.0829 -1.903553 3.060230 
1 1 1  -11   13   25 o   83.144   1.3112   69.246   1.5410   69.602   3.0321   68.877   3.1334   83.364   1.8186   82.923   1.8894 0.4403610 2.622379 
1 1 1  -11   13   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   13   27 o  133.079   2.3026   0.0000   0.0000  ?   ?   177.770   6.1286  ?   ?   133.079   2.3026      ?      ? 
1 1 1  -11   13   28 o   37.939   1.4913   13.864   0.7684   18.632   1.9630   10.798   1.2626   43.070   2.2789   32.809   1.9242 10.26067 2.982562 
1 1 1  -11   13   29 o   12.216   2.8217   0.9833   0.6118  -0.3103   1.0076   2.9829   1.5575   7.6193   3.3662   16.813   4.5296 -9.193472 5.643454 
1 1 1  -11   13   30 o   97.226   1.6746   94.833   3.2563   94.833   3.2563  ?   ?    97.226   1.6746  ?   ?       ?      ? 
1 1 1  -11   13   31 o   75.975   1.3807   58.169   1.4780   62.411   2.9092   53.788   3.0044   78.819   1.8455   73.131   2.0541 5.687485 2.761378 
1 1 1  -11   13   32 o   21.448   2.2836   4.7931   0.6635   3.7970   1.3302   5.7846   1.3240   18.990   3.6320   23.906   2.7692 -4.916241 4.567247 
1 1 1  -11   13   33 o   46.801   1.5216   22.094   1.0054   20.195   1.9599   24.094   2.0644   44.729   2.1909   48.872   2.1120 -4.142849 3.043131 
1 1 1  -11   13   34 o   51.828   1.4190   27.238   1.0265   28.499   1.9108   25.774   2.2180   53.179   1.7966   50.477   2.1970 2.702095 2.838052 
1 1 1  -11   13   35 o   72.519   1.3463   52.571   1.3606   47.582   2.4177   58.992   3.1119   68.680   1.7601   76.359   2.0377 -7.679268 2.692621 
1 1 1  -11   13   36 o   11.290   2.9207   1.1245   0.6084   0.9062   1.1489   1.3701   1.2933   10.562   3.9854   12.018   4.2706 -1.455686 5.841402 
1 1 1  -11   13   37 o   61.825   1.5712   39.026   1.3572   38.157   2.9553   39.764   2.5098   61.080   2.4192   62.571   2.0056 -1.490967 3.142427 
1 1 1  -11   13   38 o   23.202   2.4281   5.6191   0.7892   4.6571   1.4346   6.7953   1.7541   21.024   3.4118   25.379   3.4558 -4.354883 4.856266 
1 1 1  -11   13   39 o   35.156   2.1075   12.987   1.0343   10.494   2.0398   15.550   2.0982   31.582   3.2294   38.730   2.7087 -7.148630 4.215011 
1 1 1  -11   13   40 o   19.137   3.1428   4.2793   0.8620   3.0198   1.8893   5.3361   1.5852   16.012   5.1802   22.262   3.5602 -6.250166 6.285612 
1 1 1  -11   13   41 o   19.901   3.1154   4.6384   0.8540   4.7401   1.7142   4.5373   1.7019   20.140   4.3780   19.663   4.4334 0.4771709 6.230732 
1 1 1  -11   13   42 o   18.728   3.8388   4.4922   1.0781   4.7708   2.1258   4.2056   2.1873   19.395   5.3218   18.061   5.5338 1.333725 7.677528 
1 1 1  -11   13   43 o   11.245   3.7648  -1.5288   1.5217  -2.7740   2.6542   0.1444   3.5666   9.4742   4.5815   13.017   5.9753 -3.542312 7.529521 
1 1 1  -11   14    1 o  355.618   3.0835  1262.22   15.467  1184.43   29.307  1349.16   32.754  344.050   4.2591  367.185   4.4601 -23.13477 6.167037 
1 1 1  -11   14    2 o  207.177   2.7439  429.333   11.369  429.333   11.369  ?   ?   207.177   2.7439  ?   ?       ?      ? 
1 1 1  -11   14    3 o  524.660   4.3367  2756.22   32.176  2800.93   64.702  2712.00   64.005  528.894   6.1168  520.426   6.1493 8.467651 8.673443 
1 1 1  -11   14    4 f  612.582   7.1912  3766.20   62.289  3723.51  122.941  3810.04  126.259  609.081   10.092  616.083   10.247 -7.002197 14.38247 
1 1 1  -11   14    5 o  102.345   1.5490   93.771   1.7422  134.428   6.4727   78.797   2.3839  115.925   2.7918   88.764   1.3428 27.16097 3.097904 
1 1 1  -11   14    6 o   92.108   1.4851   83.167   1.5517   89.374   5.0995   80.453   2.2303   94.523   2.6975   89.692   1.2433 4.830643 2.970230 
1 1 1  -11   14    7 o  249.428   2.7038  622.461   8.5367  622.977   23.390  622.166   13.443  249.465   4.6881  249.390   2.6952 0.7575989E-01 5.407587 
1 1 1  -11   14    8 o  333.892   5.7145  1116.75   38.160  1116.75   38.160  ?   ?   333.892   5.7145  ?   ?       ?      ? 
1 1 1  -11   14    9 o  211.939   1.9537  449.241   5.8538  439.280   11.486  459.592   11.938  209.545   2.7407  214.333   2.7849 -4.788361 3.907323 
1 1 1  -11   14   10 o  296.844   3.6459   0.0000   0.0000  ?   ?   881.903   21.645  ?   ?   296.844   3.6459      ?      ? 
1 1 1  -11   14   11 o  239.778   2.5810  579.609   8.2809  597.633   14.051  553.743   20.165  244.393   2.8747  235.163   4.2874 9.230270 5.161945 
1 1 1  -11   14   12 o  166.318   2.0077  273.214   4.2654  263.193   6.7000  290.771   11.738  162.203   2.0653  170.433   3.4436 -8.230667 4.015468 
1 1 1  -11   14   13 o  125.327   1.5753  157.475   2.6403  158.853   4.4421  155.455   6.5096  126.017   1.7625  124.638   2.6114 1.378868 3.150524 
1 1 1  -11   14   14 o   68.729   1.0724   43.916   0.9400   35.104   1.4193   61.197   2.7832   59.244   1.1978   78.215   1.7792 -18.97105 2.144859 
1 1 1  -11   14   15 o   52.921   1.1290   28.551   0.8217   35.841   1.6312   21.151   1.6558   59.860   1.3625   45.981   1.8005 13.87980 2.257976 
1 1 1  -11   14   16 o   54.340   1.1792   28.052   0.7912   24.776   1.1796   34.723   2.4023   49.770   1.1851   58.909   2.0390 -9.138912 2.358367 
1 1 1  -11   14   17 o  177.446   2.1044  317.019   5.1254  328.080   9.0962  302.742   11.741  181.045   2.5121  173.847   3.3769 7.197525 4.208810 
1 1 1  -11   14   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   14   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   14   20 o  147.269   2.4291   0.0000   0.0000  ?   ?   217.113   7.1547  ?   ?   147.269   2.4291      ?      ? 
1 1 1  -11   14   21 o   66.633   1.8787   44.430   2.5037   44.430   2.5037  ?   ?    66.633   1.8787  ?   ?       ?      ? 
1 1 1  -11   14   22 o   24.514   1.9651   6.1365   0.6612   7.8612   1.3271   4.4237   1.3179   28.020   2.3682   21.009   3.1365 7.011093 3.930144 
1 1 1  -11   14   23 o  106.204   1.9800  112.917   4.2056  112.917   4.2056  ?   ?   106.204   1.9800  ?   ?       ?      ? 
1 1 1  -11   14   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   14   25 o   88.597   1.8967   78.634   3.3608   78.634   3.3608  ?   ?    88.597   1.8967  ?   ?       ?      ? 
1 1 1  -11   14   26 o   38.998   1.3802   15.204   0.7519   11.796   1.4039   19.132   1.6189   34.302   2.0464   43.694   1.8526 -9.392662 2.760393 
1 1 1  -11   14   27 o   93.981   1.3937   88.679   1.8410   90.252   3.4836   86.916   3.9045   94.884   1.8357   93.079   2.0974 1.805290 2.787319 
1 1 1  -11   14   28 o   63.921   1.2568   40.580   1.1035   38.240   1.9046   43.804   2.6235   61.774   1.5416   66.069   1.9854 -4.295246 2.513666 
1 1 1  -11   14   29 o   11.814   2.9908   1.0781   0.6721   1.7848   1.1858   0.1536   1.5514   13.237   4.0783   10.390   4.3758 2.847449 5.981688 
1 1 1  -11   14   30 f   36.119   1.4881   13.209   0.7479   12.085   1.6128   14.180   1.3947   34.656   2.3269   37.582   1.8555 -2.926514 2.976137 
1 1 1  -11   14   31 o   37.978   1.7141   14.610   0.9081   18.094   1.8862   11.376   1.7510   42.390   2.2248   33.567   2.6083 8.822304 3.428254 
1 1 1  -11   14   32 o   30.657   1.8019   9.4758   0.7750   7.7414   1.4592   11.440   1.6527   27.661   2.6376   33.652   2.4556 -5.990900 3.603782 
1 1 1  -11   14   33 o   90.595   1.4373   82.844   1.8386   80.354   3.7509   85.239   3.6065   89.232   2.1018   91.958   1.9610 -2.726273 2.874525 
1 1 1  -11   14   34 o   22.522   2.4964   5.2578   0.7568   3.5819   1.3609   7.3574   1.7050   18.263   3.8465   26.782   3.1831 -8.518202 4.992752 
1 1 1  -11   14   35 f   81.685   1.3893   67.509   1.6016   61.508   3.1519   73.710   3.2563   77.965   2.0213   85.405   1.9064 -7.439171 2.778517 
1 1 1  -11   14   36 o   37.204   1.6466   14.032   0.8619   12.952   1.6005   15.292   1.8678   35.684   2.2426   38.724   2.4116 -3.040043 3.293192 
1 1 1  -11   14   37 o   54.907   1.4361   30.521   1.1103   26.736   2.0828   34.843   2.3777   51.277   2.0309   58.538   2.0309 -7.260368 2.872178 
1 1 1  -11   14   38 o   44.873   1.6222   20.589   1.0270   22.355   2.1688   19.000   1.9507   46.682   2.3230   43.064   2.2649 3.618092 3.244406 
1 1 1  -11   14   39 o   13.693   3.2587   2.0276   0.7450   1.7357   1.4008   2.3593   1.5913   12.852   4.4565   14.533   4.7557 -1.680954 6.517457 
1 1 1  -11   14   40 o   14.804   3.7521   2.4406   0.9933   2.7894   2.1627   2.1443   1.8371   15.550   5.5229   14.058   5.0804 1.492200 7.504137 
1 1 1  -11   14   41 o   21.000   3.2703   5.1799   0.9782   6.9396   2.0214   3.5297   1.8954   24.979   4.0462   17.021   5.1387 7.957527 6.540528 
1 1 1  -11   14   42 o   10.324   3.1395   0.3734   0.8287   0.5499   1.6558   0.1966   1.6589   10.587   4.4928   10.060   4.3866 0.5268049 6.279089 
1 1 1  -11   15    1 o  402.375   3.4651  1620.24   19.710  1550.58   38.802  1692.15   40.059  393.586   4.9293  411.165   4.8714 -17.57889 6.930284 
1 1 1  -11   15    2 o  124.631   1.3475  153.740   2.3432  172.920   5.3361  138.722   4.1779  131.488   2.0291  117.773   1.7737 13.71516 2.695055 
1 1 1  -11   15    3 o   52.194   0.8364   27.222   0.6169   28.422   1.2718   26.090   1.1981   53.311   1.1928   51.077   1.1728 2.233452 1.672812 
1 1 1  -11   15    4 o  306.743   3.3314  927.460   12.052  983.942   37.411  900.615   17.781  313.440   5.9678  300.046   2.9630 13.39352 6.662870 
1 1 1  -11   15    5 o  142.352   1.8975  202.504   3.4941  203.551   9.2406  201.867   5.6187  142.637   3.2392  142.067   1.9775 0.5695953 3.795101 
1 1 1  -11   15    6 o  348.746   3.3447  1222.79   14.917  1197.35   39.887  1237.99   23.829  345.741   5.7683  351.750   3.3873 -6.009064 6.689314 
1 1 1  -11   15    7 o  184.891   2.1773  340.088   4.8943  348.186   14.383  335.911   7.4189  186.523   3.8556  183.258   2.0242 3.264404 4.354623 
1 1 1  -11   15    8 o   85.252   1.4604   70.759   1.5559   79.602   4.5128   66.106   2.3747   89.203   2.5295   81.301   1.4604 7.902420 2.920806 
1 1 1  -11   15    9 o  195.581   1.8812  379.697   5.1410  416.523   11.578  350.288   9.2467  204.037   2.8373  187.124   2.4707 16.91350 3.762307 
1 1 1  -11   15   10 o  273.046   2.5200  747.827   9.6932  708.995   19.993  784.373   18.816  266.138   3.7561  279.955   3.3605 -13.81778 5.039956 
1 1 1  -11   15   11 o  187.932   1.9030  357.968   4.9067  389.695   8.8873  318.861   10.955  197.366   2.2515  178.498   3.0686 18.86819 3.805974 
1 1 1  -11   15   12 o  138.678   1.7589  190.437   3.1458  184.473   4.9981  200.565   8.4879  135.798   1.8403  141.558   2.9980 -5.759598 3.517798 
1 1 1  -11   15   13 o  138.318   1.6821  194.189   3.0813  205.308   5.2040  178.050   7.5540  143.259   1.8163  133.376   2.8319 9.883438 3.364265 
1 1 1  -11   15   14 o   28.109   1.4092   7.8529   0.5336   4.6234   0.9431   12.061   1.2288   21.496   2.1937   34.722   1.7695 -13.22616 2.818395 
1 1 1  -11   15   15 o  110.579   1.6128  120.697   2.3789  114.162   3.9107  130.846   6.0733  106.823   1.8304  114.335   2.6559 -7.511818 3.225610 
1 1 1  -11   15   16 o  213.633   2.1918  463.415   6.2630  492.361   10.746  422.974   15.013  221.799   2.4224  205.466   3.6534 16.33232 4.383517 
1 1 1  -11   15   17 o  208.773   2.3086  439.653   6.4197  452.484   10.816  420.919   15.793  212.613   2.5437  204.934   3.8532 7.679214 4.617125 
1 1 1  -11   15   18 o   59.590   2.4694   35.540   2.9430   35.540   2.9430  ?   ?    59.590   2.4694  ?   ?       ?      ? 
1 1 1  -11   15   19 o  266.094   3.5927   0.0000   0.0000  ?   ?   709.567   19.120  ?   ?   266.094   3.5927      ?      ? 
1 1 1  -11   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   15   21 f  121.119   2.2979  146.857   5.5665  146.857   5.5665  ?   ?   121.119   2.2979  ?   ?       ?      ? 
1 1 1  -11   15   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   15   23 o   57.321   1.2524   32.867   1.0118   32.453   1.9231   33.328   2.1350   56.942   1.6886   57.700   1.8501 -0.7579613 2.504858 
1 1 1  -11   15   24 o   96.287   1.4739   91.542   1.9806  110.463   4.5281   76.831   3.5205  104.997   2.1563   87.578   2.0099 17.41957 2.947797 
1 1 1  -11   15   25 o   67.087   1.4997   45.060   2.0122   45.060   2.0122  ?   ?    67.087   1.4997  ?   ?       ?      ? 
1 1 1  -11   15   26 o  114.064   1.5641  127.516   2.4311  150.460   6.0365  112.045   4.0704  122.410   2.4657  105.718   1.9251 16.69162 3.128196 
1 1 1  -11   15   27 o  145.187   2.3518   0.0000   0.0000  ?   ?   211.701   6.8291  ?   ?   145.187   2.3518      ?      ? 
1 1 1  -11   15   28 o  100.150   2.0966   0.0000   0.0000  ?   ?   100.709   4.1994  ?   ?   100.150   2.0966      ?      ? 
1 1 1  -11   15   29 o   34.420   1.8780   11.880   0.9004   8.9579   1.6589   15.348   1.9692   29.801   2.7832   39.038   2.5221 -9.236542 3.755970 
1 1 1  -11   15   30 o   73.492   1.2938   54.210   1.3433   58.070   2.7494   50.522   2.6266   76.053   1.8076   70.931   1.8515 5.121529 2.587537 
1 1 1  -11   15   31 o   65.455   1.3604   42.783   1.2502   50.866   2.7249   35.930   2.3101   71.130   1.9154   59.779   1.9322 11.35126 2.720714 
1 1 1  -11   15   32 o   89.087   1.4282   79.282   1.7780   72.634   3.1949   87.623   4.0090   84.955   1.8803   93.219   2.1503 -8.263603 2.856474 
1 1 1  -11   15   33 o   74.554   1.4231   56.024   1.4991   53.133   2.9030   59.111   3.0996   72.571   2.0001   76.536   2.0249 -3.965347 2.846214 
1 1 1  -11   15   34 o   76.575   1.4572   59.346   1.5759   60.432   3.0812   58.208   3.2256   77.321   1.9925   75.829   2.1269 1.492714 2.914382 
1 1 1  -11   15   35 o   39.451   1.4507   15.771   0.8082   16.042   1.5790   15.486   1.6558   39.816   1.9829   39.087   2.1181 0.7285957 2.901425 
1 1 1  -11   15   36 o   24.210   2.1364   6.0504   0.7250   4.9183   1.3855   7.2929   1.5206   21.794   3.1786   26.627   2.8555 -4.832981 4.272872 
1 1 1  -11   15   37 o   38.217   1.6088   14.578   0.8475   12.227   1.4469   17.904   2.0459   34.648   2.0880   41.785   2.4482 -7.137493 3.217657 
1 1 1  -11   15   38 o   38.678   1.7927   15.401   0.9794   14.466   1.8893   16.408   2.0337   37.467   2.5213   39.889   2.5492 -2.421944 3.585411 
1 1 1  -11   15   39 o   13.082   3.2272   1.3732   0.7901   3.5297   1.9016  -0.1597   1.3517   17.285   5.1327   8.8776   3.9135 8.407823 6.454448 
1 1 1  -11   15   40 o   11.609   3.2562   1.0743   0.7976   1.3486   1.4131   0.7188   1.8309   11.818   4.4284   11.399   4.7751 0.4186420 6.512474 
1 1 1  -11   15   41 o   45.920   1.7325   21.908   1.1182   22.819   2.4146   21.123   2.0828   46.703   2.5851   45.137   2.3072 1.565670 3.464944 
1 1 1  -11   15   42 o   27.901   3.1876   9.4215   1.0961   10.774   1.8524   7.4619   2.6849   31.757   2.9165   24.045   5.6690 7.712660 6.375197 
1 1 1  -11   16    1 o  277.571   2.5241  770.332   9.8997  796.640   20.441  745.626   19.197  282.161   3.6222  272.982   3.5162 9.178833 5.048162 
1 1 1  -11   16    2 o  175.781   1.7047  309.056   4.2375  312.090   8.5463  306.072   8.4050  176.636   2.4192  174.925   2.4025 1.710983 3.409429 
1 1 1  -11   16    3 o  198.718   2.1271  400.529   5.4078  373.739   14.217  416.974   8.7275  193.260   3.6783  204.177   2.1373 -10.91711 4.254112 
1 1 1  -11   16    4 o  468.661   5.8776  2197.99   38.746  2305.87   83.561  2104.71   72.244  479.273   8.7175  458.050   7.8861 21.22318 11.75521 
1 1 1  -11   16    5 o  249.035   2.8385  600.940   8.0836  675.142   26.634  568.605   11.606  259.653   5.1288  238.417   2.4340 21.23640 5.677047 
1 1 1  -11   16    6 o   93.163   1.4646   86.489   1.7820   88.231   4.6541   85.408   2.8877   93.915   2.4778   92.410   1.5624 1.505150 2.929288 
1 1 1  -11   16    7 o  300.107   3.5384  906.560   14.576  868.865   33.426  935.709   25.848  294.483   5.6754  305.731   4.2272 -11.24799 7.076714 
1 1 1  -11   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   16    9 o  230.907   2.2136  533.882   7.1913  527.812   15.219  539.320   13.634  229.652   3.3134  232.162   2.9362 -2.509399 4.427197 
1 1 1  -11   16   10 o  203.447   2.0066  411.742   5.6887  438.614   12.869  390.451   10.196  209.350   3.0735  197.545   2.5807 11.80577 4.013230 
1 1 1  -11   16   11 o  161.621   1.9947  257.657   4.4431  233.859   7.6616  290.510   10.577  152.878   2.5058  170.364   3.1042 -17.48604 3.989357 
1 1 1  -11   16   12 o   94.028   1.2313   86.417   1.5051   80.158   2.3839   97.137   4.0827   89.522   1.3314   98.535   2.0717 -9.012688 2.462654 
1 1 1  -11   16   13 o  313.286   3.1618  977.390   12.676  959.102   20.060  1008.78   34.434  309.504   3.2407  317.068   5.4301 -7.564117 6.323582 
1 1 1  -11   16   14 o   45.717   0.9828   21.044   0.6261   26.026   1.2902   16.346   1.2165   51.010   1.2647   40.424   1.5047 10.58597 1.965567 
1 1 1  -11   16   15 o  114.840   1.4487  131.397   2.2954  127.660   4.0335  136.332   5.3268  112.962   1.7854  116.719   2.2819 -3.757454 2.897342 
1 1 1  -11   16   16 o  164.626   2.0855  271.786   4.8338  308.687   9.8826  236.458   9.4618  175.590   2.8141  153.663   3.0787 21.92790 4.171076 
1 1 1  -11   16   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   16   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   16   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   16   20 o  131.515   2.5227   0.0000   0.0000  ?   ?   173.175   6.6355  ?   ?   131.515   2.5227      ?      ? 
1 1 1  -11   16   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   16   22 o   99.624   1.9889   99.358   3.9629   99.358   3.9629  ?   ?    99.624   1.9889  ?   ?       ?      ? 
1 1 1  -11   16   23 o   91.427   1.9959   83.703   3.6495   83.703   3.6495  ?   ?    91.427   1.9959  ?   ?       ?      ? 
1 1 1  -11   16   24 o   21.046   1.8771   4.4568   0.5518   4.5926   1.0230   4.2977   1.1981   21.402   2.3899   20.690   2.8953 0.7115211 3.754269 
1 1 1  -11   16   25 o   54.615   1.2786   29.735   0.9790   31.826   2.1596   28.001   1.7910   56.356   1.9160   52.874   1.6936 3.482719 2.557265 
1 1 1  -11   16   26 o   61.770   1.2240   38.103   1.0658   34.809   2.0091   41.825   2.2702   58.938   1.7044   64.601   1.7571 -5.663406 2.447928 
1 1 1  -11   16   27 o   74.739   1.1948   55.920   1.2609   60.740   2.6173   51.441   2.4330   77.843   1.6812   71.636   1.6982 6.207848 2.389595 
1 1 1  -11   16   28 o   43.968   1.4221   19.377   0.8761   19.019   1.6159   19.802   1.9139   43.537   1.8557   44.399   2.1553 -0.8615265 2.844141 
1 1 1  -11   16   29 o   32.995   1.7425   10.981   0.7917   11.111   1.4039   10.813   1.8155   33.249   2.1112   32.740   2.7726 0.5088654 3.484909 
1 1 1  -11   16   30 o   53.676   1.3228   28.939   0.9937   28.990   2.1688   28.895   1.8340   53.700   2.0194   53.652   1.7092 0.4782486E-01 2.645607 
1 1 1  -11   16   31 o   43.756   1.5184   19.253   0.9369   17.114   1.8002   21.575   1.9538   41.220   2.1837   46.292   2.1103 -5.071995 3.036734 
1 1 1  -11   16   32 o   61.199   1.3507   37.665   1.1638   38.554   2.4791   36.879   2.1934   61.857   2.0039   60.541   1.8115 1.316319 2.701324 
1 1 1  -11   16   33 f   26.766   2.6801   7.6129   0.9583   9.7874   1.9384   5.4866   1.8954   30.935   3.1330   22.597   4.3492 8.338282 5.360134 
1 1 1  -11   16   34 o   28.485   2.4388   8.3585   0.9792   7.4373   1.8555   9.3880   2.0736   26.825   3.4585   30.144   3.4395 -3.318697 4.877628 
1 1 1  -11   16   35 o   50.336   1.5477   25.728   1.1013   26.594   2.2057   24.865   2.1995   51.194   2.1542   49.479   2.2227 1.715839 3.095360 
1 1 1  -11   16   36 o   10.923   2.8096   0.6317   0.6306   2.2303   1.4162  -0.6513   1.1366   14.357   4.4638   7.4889   3.4132 6.868173 5.619196 
1 1 1  -11   16   37 o   35.862   2.5270   0.0000   0.0000  ?   ?    13.219   1.8125  ?   ?    35.862   2.5270      ?      ? 
1 1 1  -11   16   38 o   30.771   2.1843   9.8556   0.8899   9.7014   1.4715   10.092   2.2518   30.733   2.3939   30.809   3.6544 -0.7600021E-01 4.368675 
1 1 1  -11   16   39 o   13.208   3.2448   1.7278   0.7994   2.7648   1.5299   0.5929   1.6742   15.482   4.6052   10.935   4.5726 4.546284 6.489673 
1 1 1  -11   16   40 o   18.068   3.6154   3.9902   0.9603   4.1503   1.6865   3.7786   2.2303   18.754   4.5389   17.383   5.6287 1.371111 7.230760 
1 1 1  -11   16   41 o   15.615   3.7791   2.8225   1.0912   4.2240   2.0582   1.2411   2.3224   18.364   5.3059   12.865   5.3828 5.499337 7.558283 
1 1 1  -11   16   42 o   10.630   3.5825  -1.7842   1.3924  -1.8708   2.3101  -1.6527   3.5051   9.4338   4.4901   11.827   5.5836 -2.393274 7.165070 
1 1 1  -11   17    1 o   97.101   1.1001   92.796   1.4875  111.335   3.4406   78.677   2.6204  105.508   1.6305   88.695   1.4772 16.81317 2.200163 
1 1 1  -11   17    2 o  282.331   2.4672  797.524   9.8487  806.599   20.014  788.732   19.390  283.910   3.5247  280.752   3.4533 3.158203 4.934466 
1 1 1  -11   17    3 o  199.580   2.3041  398.425   5.5121  398.957   16.420  398.155   8.2975  199.645   4.1123  199.514   2.0794 0.1308136 4.608102 
1 1 1  -11   17    4 f  290.244   3.1648  847.388   11.220  830.432   32.281  856.421   17.197  287.914   5.6059  292.574   2.9389 -4.660950 6.329603 
1 1 1  -11   17    5 o  252.778   2.7164  652.259   8.7689  590.140   22.874  690.877   14.220  242.768   4.7111  262.788   2.7057 -20.02005 5.432768 
1 1 1  -11   17    6 f  282.045   2.8546  793.115   10.078  807.597   28.272  785.092   15.661  283.964   4.9780  280.127   2.7953 3.836823 5.709182 
1 1 1  -11   17    7 o  146.670   1.6962  208.811   2.9588  234.578   9.2375  196.669   4.3530  153.113   3.0166  140.228   1.5521 12.88533 3.392456 
1 1 1  -11   17    8 o  135.892   1.9091   0.0000   0.0000  ?   ?   184.716   5.1886  ?   ?   135.892   1.9091      ?      ? 
1 1 1  -11   17    9 o  104.306   1.2439  108.218   1.7641  112.567   4.2609  105.145   3.0106  106.080   2.0083  102.531   1.4681 3.548737 2.487718 
1 1 1  -11   17   10 o  128.438   1.4720  166.327   2.6431  145.935   5.4835  185.303   5.1026  120.774   2.2702  136.103   1.8745 -15.32931 2.944065 
1 1 1  -11   17   11 o  128.920   1.6134  166.561   2.9339  174.219   5.7416  158.558   5.9996  131.958   2.1755  125.881   2.3830 6.077141 3.226732 
1 1 1  -11   17   12 o  194.515   2.1839  381.850   5.6907  395.532   9.6891  362.376   13.790  198.812   2.4367  190.218   3.6248 8.594131 4.367751 
1 1 1  -11   17   13 o  129.282   1.5744  167.317   2.7049  167.611   4.5005  166.874   6.7799  129.440   1.7384  129.124   2.6253 0.3161316 3.148740 
1 1 1  -11   17   14 o  137.989   1.6489  190.162   3.0178  188.670   4.9920  192.442   7.6308  137.326   1.8176  138.652   2.7518 -1.325958 3.297863 
1 1 1  -11   17   15 o  191.012   2.2504  360.656   5.5282  346.816   8.7398  384.479   15.044  186.155   2.3475  195.869   3.8402 -9.714661 4.500863 
1 1 1  -11   17   16 f  166.685   2.0424  277.314   4.6565  272.413   8.0609  284.018   11.025  164.976   2.4431  168.394   3.2737 -3.418015 4.084808 
1 1 1  -11   17   17 o   64.543   1.7174   41.458   1.5541   38.695   2.8385   44.802   3.4345   62.182   2.2824   66.903   2.5668 -4.720852 3.434781 
1 1 1  -11   17   18 o   92.962   1.6367   86.616   2.0659   87.229   3.5574   85.767   4.9275   93.368   1.9050   92.556   2.6619 0.8125000 3.273343 
1 1 1  -11   17   19 o  163.999   2.5737  269.291   8.4418  269.291   8.4418  ?   ?   163.999   2.5737  ?   ?       ?      ? 
1 1 1  -11   17   20 o  135.490   2.5768   0.0000   0.0000  ?   ?   183.825   6.9827  ?   ?   135.490   2.5768      ?      ? 
1 1 1  -11   17   21 o   20.368   1.9229   4.1241   0.5244   3.9905   0.8724   4.3254   1.3148   19.965   2.1850   20.772   3.1649 -0.8073769 3.845861 
1 1 1  -11   17   22 o   9.8962   2.9239   0.2251   0.6346   0.4055   0.9953  -0.0922   1.7510   9.0888   3.6315   10.704   4.5835 -1.614861 5.847743 
1 1 1  -11   17   23 o  131.138   3.7633   0.0000   0.0000  ?   ?   172.947   9.8703  ?   ?   131.138   3.7633      ?      ? 
1 1 1  -11   17   24 o   57.503   1.2399   32.827   1.0002   37.853   2.2180   28.699   1.8217   61.474   1.8040   53.532   1.7015 7.942467 2.479814 
1 1 1  -11   17   25 o   60.421   1.2159   36.199   1.0294   30.886   1.8647   42.747   2.2979   55.526   1.6791   65.317   1.7590 -9.791649 2.431782 
1 1 1  -11   17   26 o  172.289   1.9249  298.313   4.6562  296.353   8.6907  300.577   10.030  171.744   2.5301  172.835   2.9016 -1.091537 3.849809 
1 1 1  -11   17   27 o   9.4003   2.7883   0.1468   0.5741  -0.1505   0.9124   0.6513   1.5483   7.5059   3.2628   11.295   4.5224 -3.788678 5.576595 
1 1 1  -11   17   28 o   82.789   1.3586   68.879   1.5882   72.788   3.1611   64.933   3.1918   85.162   1.8559   80.415   1.9846 4.747162 2.717172 
1 1 1  -11   17   29 o   62.156   1.3500   38.799   1.1865   39.193   2.3593   38.400   2.3869   62.476   1.8882   61.836   1.9301 0.6406059 2.700059 
1 1 1  -11   17   30 o   69.428   1.2978   48.453   1.2724   44.879   2.5160   52.110   2.5743   66.827   1.8824   72.028   1.7870 -5.200493 2.595587 
1 1 1  -11   17   31 o   56.041   1.3713   31.599   1.0867   31.700   2.1596   31.497   2.1873   56.133   1.9236   55.948   1.9547 0.1852760 2.742513 
1 1 1  -11   17   32 o   38.852   1.6015   15.157   0.8685   14.279   1.5636   16.254   1.9538   37.625   2.0779   40.079   2.4374 -2.453892 3.202930 
1 1 1  -11   17   33 o   54.559   1.4549   30.114   1.1039   30.474   2.0060   29.672   2.4545   54.982   1.8242   54.136   2.2670 0.8458290 2.909819 
1 1 1  -11   17   34 o   29.414   2.1087   8.9370   0.8202   9.2129   1.3732   8.5279   2.0367   30.132   2.2786   28.695   3.5489 1.436897 4.217452 
1 1 1  -11   17   35 o   65.292   1.4800   42.671   1.3489   36.710   2.3992   50.325   3.0812   60.196   1.9928   70.387   2.1888 -10.19047 2.960091 
1 1 1  -11   17   36 o   19.113   2.7751   3.9073   0.7142   3.0382   1.2472   5.0719   1.6712   16.662   3.8219   21.564   4.0245 -4.901581 5.550108 
1 1 1  -11   17   37 o   50.544   1.6062   26.211   1.1427   29.310   2.3009   23.154   2.2702   53.581   2.1472   47.506   2.3894 6.074310 3.212379 
1 1 1  -11   17   38 o   46.167   1.9472   22.239   1.2586   25.369   2.4914   19.043   2.5436   49.610   2.5110   42.725   2.9767 6.885078 3.894356 
1 1 1  -11   17   39 o   23.092   3.2615   6.0645   0.9976   5.9105   1.6835   6.2884   2.4484   23.423   3.5936   22.761   5.4438 0.6618519 6.522924 
1 1 1  -11   17   40 o   22.949   3.0028   6.1314   0.9345   7.7353   1.8432   4.4820   1.8954   26.687   3.4534   19.211   4.9133 7.475647 6.005501 
1 1 1  -11   17   41 o   46.973   1.7495   23.157   1.1588   24.742   2.2948   21.541   2.3409   48.698   2.3561   45.247   2.5868 3.451653 3.498950 
1 1 1  -11   17   42 o   19.155   4.4374   5.1878   1.4684   3.6649   3.2963   6.4113   2.6481   16.537   6.6081   21.774   5.9242 -5.237537 8.874861 
1 1 1  -11   18    1 o  578.388   6.9549  3358.98   56.670  3484.04  120.637  3248.18  106.875  588.376   10.252  568.399   9.4014 19.97760 13.90985 
1 1 1  -11   18    2 o  140.553   1.8782  195.761   3.4522  205.910   9.0808  189.536   5.5695  143.452   3.1651  137.655   2.0230 5.796753 3.756397 
1 1 1  -11   18    3 o  160.781   3.6522  258.721   11.744  258.721   11.744  ?   ?   160.781   3.6522  ?   ?       ?      ? 
1 1 1  -11   18    4 o  345.223   3.6003  1177.92   14.925  1242.71   45.072  1145.85   22.315  352.059   6.4012  338.386   3.2973 13.67358 7.200548 
1 1 1  -11   18    5 o  257.952   2.9044  680.493   9.3383  616.243   25.356  717.950   14.782  248.026   5.1116  267.878   2.7592 -19.85185 5.808758 
1 1 1  -11   18    6 o   88.051   1.5614   79.578   1.7652   69.458   4.5035   86.102   2.9030   83.320   2.7026   92.783   1.5644 -9.463310 3.122707 
1 1 1  -11   18    7 o  156.904   1.8140  246.855   3.5636  244.408   9.9041  248.230   5.5665  156.275   3.1688  157.534   1.7667 -1.259262 3.628058 
1 1 1  -11   18    8 o  240.170   2.2371  568.896   7.4188  645.408   17.581  513.039   12.835  253.916   3.4620  226.424   2.8342 27.49194 4.474167 
1 1 1  -11   18    9 o   35.810   2.0074   12.829   1.4377   12.829   1.4377  ?   ?    35.810   2.0074  ?   ?       ?      ? 
1 1 1  -11   18   10 o  238.912   2.3349  571.907   7.8670  560.766   16.328  582.266   15.182  236.652   3.4497  241.172   3.1475 -4.520294 4.669838 
1 1 1  -11   18   11 o   68.456   1.3210   45.333   1.2318   37.214   2.0429   57.664   3.1027   60.994   1.6747   75.919   2.0434 -14.92531 2.642000 
1 1 1  -11   18   12 o  199.619   2.3352  393.867   5.9246  379.945   9.2651  418.560   16.432  194.854   2.3775  204.384   4.0199 -9.529938 4.670339 
1 1 1  -11   18   13 o  101.550   1.4892  104.646   2.0448  112.318   3.5819   94.439   4.7647  105.960   1.6902   97.141   2.4525 8.819260 2.978493 
1 1 1  -11   18   14 o   81.022   1.3846   65.964   1.5694   69.341   2.9491   62.122   3.3546   83.253   1.7712   78.792   2.1288 4.460754 2.769269 
1 1 1  -11   18   15 o  168.123   2.0330  287.853   4.6079  312.911   8.0794  254.592   10.724  176.823   2.2846  159.423   3.3635 17.40001 4.066002 
1 1 1  -11   18   16 o  213.965   4.6052   0.0000   0.0000  ?   ?   459.187   19.707  ?   ?   213.965   4.6052      ?      ? 
1 1 1  -11   18   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   18   18 o  123.729   1.6800  153.567   2.7883  154.979   4.7124  151.520   6.8291  124.450   1.8933  123.008   2.7759 1.442482 3.360060 
1 1 1  -11   18   19 o  168.856   2.2393  285.653   5.3130  336.869   11.108  238.700   10.184  183.376   3.0288  154.336   3.2992 29.04039 4.478671 
1 1 1  -11   18   20 o  209.612   2.1325  439.930   6.3148  409.949   12.282  471.659   12.998  202.264   3.0361  216.960   2.9954 -14.69604 4.265005 
1 1 1  -11   18   21 o   64.844   1.7031   42.080   2.2088   42.080   2.2088  ?   ?    64.844   1.7031  ?   ?       ?      ? 
1 1 1  -11   18   22 o   66.373   2.2772   44.129   3.0228   44.129   3.0228  ?   ?    66.373   2.2772  ?   ?       ?      ? 
1 1 1  -11   18   23 o  107.716   2.1561  116.275   4.6449  116.275   4.6449  ?   ?   107.716   2.1561  ?   ?       ?      ? 
1 1 1  -11   18   24 o  123.622   2.1011  153.188   5.1947  153.188   5.1947  ?   ?   123.622   2.1011  ?   ?       ?      ? 
1 1 1  -11   18   25 o   81.764   1.3951   66.853   1.5760   65.596   2.7863   68.490   3.6280   80.908   1.7219   82.620   2.1956 -1.712105 2.790271 
1 1 1  -11   18   26 o   66.031   1.2529   43.444   1.1636   49.149   2.5313   38.590   2.1535   70.015   1.8077   62.047   1.7354 7.968369 2.505844 
1 1 1  -11   18   27 f   85.884   1.2784   74.020   1.5481   82.615   3.1734   65.833   3.0228   90.763   1.7482   81.006   1.8658 9.757599 2.556829 
1 1 1  -11   18   28 o   73.861   1.2383   54.683   1.2858   53.815   2.4084   55.677   2.7587   73.248   1.6440   74.474   1.8521 -1.225967 2.476502 
1 1 1  -11   18   29 o   93.305   1.3457   87.426   1.7753   89.905   3.5973   85.011   3.5051   94.611   1.9011   91.999   1.9050 2.611778 2.691308 
1 1 1  -11   18   30 o   48.237   1.3199   23.464   0.8884   29.190   1.8586   18.220   1.7019   53.912   1.7237   42.562   1.9993 11.35014 2.639778 
1 1 1  -11   18   31 o   25.062   2.2529   6.3940   0.7968   6.4051   1.6558   6.3836   1.5360   25.067   3.3028   25.058   3.0649 0.9016037E-02 4.505824 
1 1 1  -11   18   32 o   74.188   1.3985   55.448   1.4633   54.193   2.7894   56.832   3.0781   73.329   1.9020   75.046   2.0508 -1.716660 2.797026 
1 1 1  -11   18   33 o   28.026   2.1868   8.0895   0.8599   7.3759   1.7818   8.7552   1.6620   26.771   3.3278   29.280   2.8380 -2.509295 4.373603 
1 1 1  -11   18   34 o   55.685   1.5908   31.282   1.2413   29.086   2.2610   33.955   2.7525   53.581   2.1099   57.790   2.3815 -4.208946 3.181687 
1 1 1  -11   18   35 o   36.662   1.7861   13.759   0.9190   14.100   1.7326   13.372   1.9569   37.207   2.3283   36.117   2.7090 1.089561 3.572133 
1 1 1  -11   18   36 o   41.187   1.9115   17.442   1.1117   18.736   2.3194   16.251   2.1350   42.644   2.7194   39.729   2.6870 2.914989 3.822981 
1 1 1  -11   18   37 o   10.026   2.7851  -0.3715   0.7087   2.0214   1.5053  -2.5006   1.3394   13.727   4.6254   6.3253   3.1038 7.401520 5.570251 
1 1 1  -11   18   38 o   33.309   2.1871   11.824   0.9943   13.081   1.8063   10.285   2.2118   35.568   2.5393   31.049   3.5618 4.518511 4.374275 
1 1 1  -11   18   39 o   30.726   2.4900   10.618   0.9713   12.552   1.6681   7.9227   2.3255   34.821   2.3953   26.631   4.3662 8.189907 4.980068 
1 1 1  -11   18   40 o   34.213   2.4817   12.643   1.1947   11.459   2.2180   14.027   2.5897   32.563   3.4057   35.863   3.6106 -3.299389 4.963335 
1 1 1  -11   18   41 o   26.053   3.2417   7.9189   1.1168   7.5786   1.9139   8.3958   2.6819   26.181   3.6551   25.925   5.3548 0.2555885 6.483342 
1 1 1  -11   18   42 o   19.697   4.9427   6.0157   1.7581   4.4636   3.3976   7.6800   3.6434   17.395   6.7776   22.000   7.1961 -4.604197 9.885332 
1 1 1  -11   19    1 o  334.724   2.8933  1120.00   13.660  1082.23   25.974  1161.90   28.812  328.793   3.9499  340.654   4.2290 -11.86026 5.786669 
1 1 1  -11   19    2 o  238.860   2.3618  580.237   7.2810  533.090   18.748  610.172   11.904  230.754   4.0624  246.966   2.4100 -16.21249 4.723515 
1 1 1  -11   19    3 o  200.323   2.4213  395.015   5.4764  419.156   18.036  384.488   7.8643  204.591   4.4078  196.055   2.0056 8.535248 4.842606 
1 1 1  -11   19    4 o  121.732   1.6844  154.002   2.3688  132.554   7.0656  164.819   3.5635  115.092   3.0696  128.373   1.3880 -13.28094 3.368764 
1 1 1  -11   19    5 o   69.319   1.2233   45.190   0.8681   54.657   3.3608   41.893   1.1704   73.915   2.2734   64.723   0.9042 9.192749 2.446601 
1 1 1  -11   19    6 o  123.763   1.6807  154.328   2.4736  150.030   7.3820  156.494   3.7202  122.439   3.0146  125.086   1.4871 -2.646240 3.361381 
1 1 1  -11   19    7 o  139.685   1.9223  190.796   3.1170  207.888   9.9717  183.023   4.5343  144.102   3.4599  135.268   1.6760 8.833969 3.844509 
1 1 1  -11   19    8 o  205.367   2.1068  422.830   6.0989  405.556   12.589  439.062   11.830  201.283   3.1272  209.452   2.8241 -8.169312 4.213666 
1 1 1  -11   19    9 o  193.204   2.1079  372.896   5.6096  379.272   13.001  368.056   9.8673  194.629   3.3399  191.778   2.5726 2.851410 4.215782 
1 1 1  -11   19   10 o  165.828   1.7163  275.247   4.0235  268.551   8.0855  281.880   8.0087  163.818   2.4678  167.838   2.3858 -4.020142 3.432563 
1 1 1  -11   19   11 o   50.960   1.0249   25.678   0.7071   24.281   1.1889   27.728   1.7449   49.271   1.2064   52.648   1.6571 -3.376919 2.049771 
1 1 1  -11   19   12 o  216.353   2.4290  464.360   6.7040  451.925   10.549  486.039   18.392  212.498   2.4822  220.208   4.1761 -7.709686 4.858067 
1 1 1  -11   19   13 o  103.694   1.3664  105.528   1.8182   99.696   2.8539  115.768   5.0104   99.833   1.4293  107.554   2.3293 -7.720963 2.732843 
1 1 1  -11   19   14 o   84.780   1.1946   72.615   1.3930   77.602   2.5160   66.429   3.1212   88.078   1.4283   81.481   1.9153 6.596924 2.389165 
1 1 1  -11   19   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   19   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   19   17 o  122.799   1.5938  151.624   2.5115  153.710   4.0274  148.169   6.6724  123.952   1.6246  121.645   2.7426 2.306404 3.187612 
1 1 1  -11   19   18 o   98.739   1.3387   98.706   1.8255  108.171   3.3669   87.497   3.9875  103.979   1.6190   93.499   2.1323 10.48019 2.677336 
1 1 1  -11   19   19 o  203.306   2.5152  417.279   7.1367  450.545   13.468  379.779   15.182  212.039   3.1757  194.572   3.9013 17.46660 5.030480 
1 1 1  -11   19   20 o  205.258   2.4137  429.983   6.5372  459.629   11.041  386.949   16.027  214.213   2.5771  196.304   4.0821 17.90895 4.827492 
1 1 1  -11   19   21 o   8.6479   2.8097  -1.6227   0.8237  -2.9829   1.6835  -0.3195   1.6128   7.3750   3.5871   9.9208   4.3255 -2.545853 5.619359 
1 1 1  -11   19   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   19   23 o   78.693   1.7743   62.024   2.7924   62.024   2.7924  ?   ?    78.693   1.7743  ?   ?       ?      ? 
1 1 1  -11   19   24 o   12.649   2.6935   1.0973   0.6772  -1.1151   1.4408   3.0597   1.2780   8.2176   3.7830   17.081   3.8352 -8.863055 5.387011 
1 1 1  -11   19   25 o   83.181   1.7136   69.338   2.8508   69.338   2.8508  ?   ?    83.181   1.7136  ?   ?       ?      ? 
1 1 1  -11   19   26 o   63.041   1.2965   39.845   1.1482   39.666   2.1504   40.050   2.4637   62.901   1.7093   63.181   1.9497 -0.2798119 2.592942 
1 1 1  -11   19   27 o   32.643   1.5669   10.552   0.7076   9.4587   1.2288   12.036   1.6681   30.693   2.0017   34.592   2.4111 -3.898989 3.133727 
1 1 1  -11   19   28 o   61.042   1.4121   37.390   1.2175   34.661   2.3562   40.308   2.5190   58.739   2.0057   63.345   1.9883 -4.606365 2.824212 
1 1 1  -11   19   29 o   76.983   1.4572   59.665   1.5836   63.815   3.1703   55.523   3.1642   79.676   1.9895   74.291   2.1296 5.384285 2.914302 
1 1 1  -11   19   30 o   10.074   3.0244   0.1184   0.7262   0.2642   1.2288  -0.0922   1.7756   9.5107   3.9432   10.637   4.5867 -1.126123 6.048703 
1 1 1  -11   19   31 o   15.557   3.0447   2.5838   0.6908   2.8078   1.2319   2.2979   1.5729   16.216   3.8506   14.898   4.7172 1.317665 6.089308 
1 1 1  -11   19   32 o   41.476   1.6404   17.069   0.9366   14.884   1.6005   20.152   2.2579   38.388   2.0846   44.564   2.5334 -6.175423 3.280802 
1 1 1  -11   19   33 o   17.182   3.0696   3.1985   0.7419   2.8017   1.3609   3.6741   1.6312   16.052   4.1933   18.311   4.4839 -2.258862 6.139174 
1 1 1  -11   19   34 o   34.067   2.1111   11.693   0.9987   9.5170   1.7418   14.617   2.3409   30.464   2.8588   37.669   3.1071 -7.204931 4.222212 
1 1 1  -11   19   35 o   19.286   2.6730   3.9592   0.7135   3.0321   1.3302   5.0319   1.5391   16.619   4.0364   21.954   3.5052 -5.335623 5.345953 
1 1 1  -11   19   36 o   65.186   1.4723   43.247   1.3458   43.742   2.9184   42.824   2.4975   65.445   2.2297   64.928   1.9233 0.5174332 2.944573 
1 1 1  -11   19   37 o   17.802   2.8542   3.5060   0.7773   5.8061   1.6036   1.3425   1.5084   23.449   3.4192   12.154   4.5711 11.29524 5.708442 
1 1 1  -11   19   38 o   43.252   1.8025   19.515   1.0906   22.705   2.1811   16.325   2.1811   46.940   2.3233   39.564   2.7565 7.376057 3.604985 
1 1 1  -11   19   39 o   11.003   3.1418  -0.1394   0.9081  -2.6358   1.8586   2.2456   1.7756   7.8303   3.7961   14.176   5.0074 -6.346047 6.283662 
1 1 1  -11   19   40 o   38.749   2.1485   15.915   1.1733   14.730   2.2057   17.262   2.5068   37.274   2.9588   40.225   3.1159 -2.951332 4.296904 
1 1 1  -11   19   41 o   36.039   2.0191   13.830   1.0287   13.532   2.0183   14.140   2.0982   35.662   2.8298   36.415   2.8809 -0.7527161 4.038228 
1 1 1  -11   20    1 f   34.407   3.2008   11.849   2.2026   11.849   2.2026  ?   ?    34.407   3.2008  ?   ?       ?      ? 
1 1 1  -11   20    2 o  122.337   2.1443  150.235   3.6851  157.467   7.0379  142.286   7.7353  125.444   2.8052  119.230   3.2438 6.213799 4.288552 
1 1 1  -11   20    3 o  108.840   2.0787  118.550   3.1992  118.545   6.4635  118.554   6.3345  108.837   2.9693  108.843   2.9099 -0.5874634E-02 4.157475 
1 1 1  -11   20    4 o  294.920   3.9704  872.330   16.558  882.299   32.996  862.288   33.236  296.620   5.5621  293.221   5.6674 3.398712 7.940768 
1 1 1  -11   20    5 o   52.995   2.0234   28.088   1.5107   24.462   2.9092   32.004   3.1427   49.439   2.9422   56.551   2.7786 -7.112331 4.046868 
1 1 1  -11   20    6 o  201.274   2.3042  408.982   5.6122  394.813   16.291  416.428   8.5617  198.528   4.1029  204.020   2.0982 -5.491760 4.608301 
1 1 1  -11   20    7 o  140.453   1.9691  190.159   2.9678  215.166   10.635  180.480   4.1165  146.581   3.6278  134.326   1.5323 12.25517 3.938100 
1 1 1  -11   20    8 o  272.008   2.5504  731.797   9.5319  807.511   22.776  677.305   16.392  283.910   4.0111  260.105   3.1511 23.80475 5.100795 
1 1 1  -11   20    9 o  307.422   2.7837  945.946   12.074  968.232   25.313  925.620   23.086  310.861   4.0715  303.982   3.7973 6.878876 5.567423 
1 1 1  -11   20   10 o   95.036   1.2606   85.709   1.5886  115.068   4.3192   68.628   2.5129  107.243   2.0138   82.830   1.5169 24.41212 2.521155 
1 1 1  -11   20   11 f   64.433   1.1647   41.147   0.9872   39.813   1.6036   43.284   2.5682   63.091   1.2709   65.774   1.9523 -2.683361 2.329476 
1 1 1  -11   20   12 o  160.356   1.9282  252.538   3.8727  240.547   5.9535  274.858   11.081  155.055   1.9198  165.657   3.3445 -10.60164 3.856320 
1 1 1  -11   20   13 o   82.096   1.1666   65.670   1.2774   58.912   2.0736   76.514   3.3270   76.743   1.3510   87.449   1.9022 -10.70521 2.333178 
1 1 1  -11   20   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   20   15 o   90.438   1.7232   81.652   2.1949   70.819   4.1687   93.699   4.6356   84.117   2.4779   96.759   2.3955 -12.64161 3.446491 
1 1 1  -11   20   16 o  158.687   1.9725  249.507   4.2101  238.086   7.0226  266.603   10.512  154.234   2.2766  163.139   3.2219 -8.905472 3.945064 
1 1 1  -11   20   17 o  112.990   1.5420  128.577   2.4415  147.997   4.8691  109.047   4.8968  121.609   2.0020  104.372   2.3458 17.23648 3.083947 
1 1 1  -11   20   18 o  115.768   1.5662  134.838   2.4476  138.151   4.1994  130.210   5.8675  117.500   1.7870  114.035   2.5727 3.465744 3.132418 
1 1 1  -11   20   19 o  164.334   2.1312  267.092   4.6044  254.927   7.4465  286.802   12.064  159.564   2.3334  169.104   3.5670 -9.540176 4.262380 
1 1 1  -11   20   20 o  140.672   1.9189  201.867   3.6101  218.523   6.2423  179.021   8.5617  147.734   2.1127  133.609   3.2040 14.12494 3.837827 
1 1 1  -11   20   21 o   41.980   1.8122   17.677   1.0550   17.796   1.8985   17.529   2.3747   42.149   2.2521   41.811   2.8398 0.3387718 3.624406 
1 1 1  -11   20   22 o   50.156   1.1765   25.223   0.8325   27.415   1.6742   23.055   1.6558   52.328   1.5997   47.983   1.7254 4.344929 2.352912 
1 1 1  -11   20   23 o   37.933   1.5156   14.476   0.7922   19.630   1.7080   10.018   1.4776   44.262   1.9295   31.605   2.3377 12.65706 3.031113 
1 1 1  -11   20   24 f   57.165   1.2495   32.500   1.0032   37.263   2.2057   28.527   1.8401   60.975   1.8087   53.356   1.7244 7.619389 2.498977 
1 1 1  -11   20   25 o   23.232   1.8265   5.4479   0.5837   5.5972   1.0383   5.2562   1.3332   23.614   2.1986   22.851   2.9173 0.7631416 3.652967 
1 1 1  -11   20   26 o   83.913   1.2906   70.432   1.5278   77.064   3.2287   64.475   2.9000   87.650   1.8418   80.176   1.8085 7.473732 2.581250 
1 1 1  -11   20   27 o   43.306   1.2978   18.746   0.7772   19.455   1.7910   18.202   1.3732   44.009   2.0348   42.603   1.6116 1.405609 2.595693 
1 1 1  -11   20   28 o   76.097   1.2734   58.111   1.3697   61.038   2.7894   55.287   2.6911   77.981   1.7885   74.213   1.8131 3.768265 2.546747 
1 1 1  -11   20   29 o   37.420   1.4194   13.926   0.7435   11.975   1.3394   16.361   1.6712   34.513   1.9404   40.328   2.0720 -5.814541 2.838727 
1 1 1  -11   20   30 o   14.218   2.9899   1.3553   0.8345  -1.2902   1.5944   4.2609   1.7510   8.5032   3.9393   19.933   4.4988 -11.43009 5.979720 
1 1 1  -11   20   31 o   38.863   1.6866   15.177   0.9201   18.149   2.0029   12.650   1.7019   42.364   2.3639   35.362   2.4064 7.002426 3.373261 
1 1 1  -11   20   32 o   12.675   3.4179   1.1223   0.8224   0.3871   1.3578   2.2518   2.0859   10.087   4.1609   15.264   5.4236 -5.177433 6.835889 
1 1 1  -11   20   33 o   42.759   1.5451   18.697   0.9157   20.223   1.6957   16.905   1.9907   44.743   1.8950   40.774   2.4411 3.969494 3.090277 
1 1 1  -11   20   34 o   18.937   2.9799   3.8068   0.8062   2.2917   1.4561   5.6863   1.8063   14.595   4.5240   23.280   3.8797 -8.684361 5.959714 
1 1 1  -11   20   35 o   43.829   1.6379   19.549   1.0118   22.112   2.1350   17.240   1.9231   46.562   2.2927   41.097   2.3397 5.465092 3.275767 
1 1 1  -11   20   36 o   25.986   2.1713   6.9655   0.7897   8.0026   1.7756   6.1348   1.4223   27.662   3.2094   24.310   2.9254 3.352137 4.342609 
1 1 1  -11   20   37 o   13.818   3.0902   1.2886   0.9078  -1.8493   1.9538   4.0120   1.6957   8.8552   4.1771   18.780   4.5550 -9.924953 6.180312 
1 1 1  -11   20   38 o   20.426   3.1836   4.7278   0.9390   2.6112   1.7203   7.2714   2.0675   15.082   4.9448   25.770   4.0114 -10.68814 6.367269 
1 1 1  -11   20   39 o   14.268   3.7238   2.1483   0.9505   1.3087   1.5636   3.4499   2.4238   11.887   4.6048   16.649   5.8534 -4.761847 7.447604 
1 1 1  -11   20   40 o   47.683   1.9084   23.769   1.2556   22.346   2.1934   25.676   2.9368   46.311   2.3681   49.055   2.9934 -2.744678 3.816856 
1 1 1  -11   20   41 o   21.251   5.2293   7.0377   1.9069   6.5526   3.3823   7.6646   4.3715   21.004   6.9334   21.498   7.8302 -0.4937687 10.45869 
1 1 1  -11   21    1 o   52.327   1.7332   27.394   1.2823   26.634   2.5313   28.173   2.5989   51.592   2.4532   53.062   2.4489 -1.469772 3.466324 
1 1 1  -11   21    2 o  123.327   1.9130  149.540   3.2789  126.437   5.7354  180.375   7.6554  112.407   2.5512  134.248   2.8512 -21.84109 3.825973 
1 1 1  -11   21    3 o  120.688   2.2001  145.898   3.7456  148.282   7.2407  143.342   7.7599  121.715   2.9744  119.660   3.2425 2.054947 4.400105 
1 1 1  -11   21    4 f  140.089   2.4080  195.815   4.7291  187.896   8.6845  205.283   10.383  137.001   3.1695  143.176   3.6261 -6.174973 4.816030 
1 1 1  -11   21    5 o  188.661   2.9481  356.525   7.8444  354.650   15.025  358.573   16.414  188.157   3.9927  189.165   4.3385 -1.007904 5.896105 
1 1 1  -11   21    6 o  100.534   1.9673  100.749   2.7524   97.299   4.9367  105.096   6.2208   98.606   2.5033  102.463   3.0356 -3.857567 3.934629 
1 1 1  -11   21    7 o  154.830   1.8054  239.486   3.4539  241.318   9.8550  238.498   5.3176  155.253   3.1738  154.407   1.7220 0.8461151 3.610867 
1 1 1  -11   21    8 o   84.740   1.1338   66.451   1.1831   91.036   3.7018   54.903   1.7388   95.391   1.9403   74.090   1.1734 21.30059 2.267527 
1 1 1  -11   21    9 o  142.671   1.5629  195.405   2.9645  246.906   7.9227  164.613   4.7370  157.068   2.5220  128.274   1.8465 28.79478 3.125718 
1 1 1  -11   21   10 o  208.419   2.0129  434.779   5.9255  437.585   12.233  432.144   11.492  209.064   2.9256  207.773   2.7656 1.290909 4.025865 
1 1 1  -11   21   11 o  114.676   1.5638  128.137   2.3385  117.234   3.7048  146.798   6.3406  108.252   1.7112  121.101   2.6179 -12.84924 3.127560 
1 1 1  -11   21   12 f  234.759   2.5097  548.247   7.5990  536.435   12.113  568.132   20.392  231.492   2.6163  238.027   4.2835 -6.535248 5.019317 
1 1 1  -11   21   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   21   14 o  148.391   1.8095  222.438   3.7078  238.298   6.7645  203.200   8.2053  154.317   2.1918  142.465   2.8798 11.85170 3.618963 
1 1 1  -11   21   15 o   88.348   1.3154   79.888   1.5855   93.235   2.9430   64.297   3.4376   96.540   1.5242   80.156   2.1443 16.38454 2.630832 
1 1 1  -11   21   16 o  121.390   1.5888  148.641   2.5983  154.122   4.4636  141.005   6.2177  124.109   1.7983  118.671   2.6197 5.438187 3.177532 
1 1 1  -11   21   17 o   40.930   1.2112   16.682   0.6741   16.275   1.1520   17.255   1.6251   40.335   1.4280   41.524   1.9568 -1.189354 2.422469 
1 1 1  -11   21   18 o  118.328   1.6369  140.024   2.5674  139.432   4.2486  140.928   6.4881  118.040   1.7996  118.617   2.7349 -0.5769119 3.273882 
1 1 1  -11   21   19 f   86.042   1.4434   72.536   1.6483   66.724   2.6726   81.890   4.3008   81.656   1.6365   90.427   2.3781 -8.770645 2.886748 
1 1 1  -11   21   20 o  150.603   1.9660  227.733   3.9449  229.297   6.5987  225.408   9.8089  151.316   2.1804  149.891   3.2720 1.424942 3.931965 
1 1 1  -11   21   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   21   22 f   24.190   1.5922   5.7888   0.5380   7.1578   1.2165   4.7032   0.9646   26.719   2.2765   21.660   2.2267 5.059246 3.184423 
1 1 1  -11   21   23 o   63.481   1.2670   40.423   1.1350   43.887   2.2886   37.014   2.2518   66.187   1.7289   60.776   1.8525 5.410656 2.533974 
1 1 1  -11   21   24 o   78.326   1.2818   61.040   1.4015   56.755   2.5160   66.429   3.1642   75.260   1.6715   81.393   1.9438 -6.132774 2.563621 
1 1 1  -11   21   25 o   14.563   2.7685   2.2340   0.5902   1.6681   1.3517   2.6726   1.0476   13.156   4.3831   15.969   3.3832 -2.812887 5.536904 
1 1 1  -11   21   26 o   46.055   1.3303   21.487   0.8547   25.147   1.6896   17.741   1.7295   50.077   1.6870   42.032   2.0574 8.044724 2.660602 
1 1 1  -11   21   27 o   25.516   2.1059   6.5836   0.7585   6.3375   1.5483   6.8198   1.4868   25.038   3.0918   25.994   2.8600 -0.9555111 4.211764 
1 1 1  -11   21   28 o   47.762   1.3176   22.936   0.8886   21.430   1.7756   24.444   1.7787   46.184   1.9223   49.339   1.8025 -3.154510 2.635221 
1 1 1  -11   21   29 o   56.220   1.3581   31.777   1.0786   29.571   2.1166   34.068   2.1995   54.226   1.9516   58.214   1.8892 -3.987999 2.716228 
1 1 1  -11   21   30 o   68.633   1.5068   47.567   1.4563   53.735   2.9706   41.635   2.8570   73.030   2.0338   64.236   2.2238 8.793449 3.013592 
1 1 1  -11   21   31 o   61.092   1.2954   37.467   1.1140   35.245   2.0797   40.031   2.3992   59.166   1.7576   63.018   1.9036 -3.852444 2.590884 
1 1 1  -11   21   32 o   28.840   2.5199   8.5919   1.0192   8.4941   1.8924   8.7060   2.2088   28.731   3.2932   28.948   3.8150 -0.2171879 5.039781 
1 1 1  -11   21   33 o   20.943   2.7573   4.8410   0.7777   6.6632   1.5268   2.9491   1.5852   25.477   2.9964   16.408   4.6295 9.068577 5.514607 
1 1 1  -11   21   34 o   38.649   1.8312   15.019   0.9810   13.010   1.7050   17.741   2.3101   35.723   2.3864   41.574   2.7783 -5.851456 3.662493 
1 1 1  -11   21   35 f   36.032   2.1529   13.611   1.0685   17.750   2.2149   9.7536   2.0644   41.535   2.6663   30.529   3.3810 11.00543 4.305884 
1 1 1  -11   21   36 o   37.820   1.6481   14.657   0.8806   14.030   1.7019   15.329   1.8248   36.995   2.3001   38.645   2.3609 -1.650021 3.296152 
1 1 1  -11   21   37 o   30.972   2.1912   10.011   0.9548   8.7091   1.7787   11.520   2.0613   28.815   3.0864   33.128   3.1111 -4.313007 4.382307 
1 1 1  -11   21   38 o   36.554   2.0785   13.810   1.0388   12.368   1.7603   15.885   2.5344   34.493   2.5516   38.615   3.2817 -4.121418 4.156910 
1 1 1  -11   21   39 o   19.860   3.6571   4.8777   1.0292   5.0995   1.7971   4.5803   2.4084   20.864   4.4394   18.855   5.8129 2.008667 7.314268 
1 1 1  -11   21   40 o   38.995   2.1649   16.329   1.1606   16.377   2.0552   16.266   2.6665   39.429   2.6061   38.560   3.4576 0.8692780 4.329778 
1 1 1  -11   21   41 o   41.552   3.4377   20.870   2.0082   23.237   4.0427   18.533   3.9905   44.326   4.5602   38.777   5.1454 5.548649 6.875420 
1 1 1  -11   22    1 o  160.678   2.5497  257.799   5.7755  241.769   10.890  275.899   12.297  155.382   3.5044  165.973   3.7046 -10.59192 5.099444 
1 1 1  -11   22    2 f  195.603   2.8071  383.219   7.7583  380.547   15.117  386.036   15.938  194.910   3.8780  196.295   4.0596 -1.384827 5.614201 
1 1 1  -11   22    3 o   54.318   2.0515   29.269   1.5631   34.606   3.4560   24.862   2.8539   58.798   2.9389   49.838   2.8632 8.959763 4.103003 
1 1 1  -11   22    4 o   42.640   2.2613   18.235   1.3601   19.658   2.7126   16.804   2.7279   44.313   3.0607   40.966   3.3295 3.346798 4.522540 
1 1 1  -11   22    5 o   53.573   2.2746   28.734   1.7232   28.401   3.4130   29.073   3.4806   53.260   3.2041   53.887   3.2295 -0.6266174 4.549294 
1 1 1  -11   22    6 o  166.573   2.6113  272.724   5.9983  238.909   10.297  319.905   14.368  154.462   3.3333  178.683   4.0204 -24.22086 5.222523 
1 1 1  -11   22    7 o  183.972   1.9544  338.549   4.4037  339.551   12.715  338.018   6.7369  184.130   3.4527  183.814   1.8325 0.3165894 3.908894 
1 1 1  -11   22    8 o  227.318   2.0928  517.348   6.6561  517.180   14.540  517.490   12.276  227.262   3.1989  227.374   2.6994 -0.1124573 4.185686 
1 1 1  -11   22    9 o   79.018   1.0700   60.758   1.1352   71.869   2.9245   53.708   1.8555   84.758   1.7252   73.277   1.2661 11.48091 2.139937 
1 1 1  -11   22   10 o  213.141   2.0910  454.682   6.2938  460.901   13.041  448.880   12.165  214.542   3.0392  211.741   2.8726 2.801056 4.181949 
1 1 1  -11   22   11 o   64.095   1.1422   37.628   0.9446   27.199   1.4316   57.858   2.7771   52.146   1.3726   76.045   1.8259 -23.89961 2.284342 
1 1 1  -11   22   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   22   13 o  117.986   1.5950  141.156   2.5798  153.781   4.6664  125.546   5.7692  123.978   1.8819  111.995   2.5757 11.98244 3.189935 
1 1 1  -11   22   14 o  200.570   2.3863  405.578   6.7027  444.853   12.918  363.221   13.932  210.759   3.0646  190.382   3.6588 20.37682 4.772700 
1 1 1  -11   22   15 o  227.748   2.6600  515.881   8.1837  496.810   13.781  543.765   20.149  222.700   3.0941  232.796   4.3277 -10.09509 5.319956 
1 1 1  -11   22   16 o   97.713   1.4532   96.005   1.8954   97.889   3.1918   93.250   4.6664   98.914   1.6134   96.512   2.4175 2.402046 2.906445 
1 1 1  -11   22   17 o  201.663   2.3384  407.932   6.1696  409.040   10.070  406.180   15.928  202.116   2.4911  201.209   3.9581 0.9067230 4.676826 
1 1 1  -11   22   18 o  155.971   1.9091  244.860   3.9780  249.766   6.7092  237.714   9.7720  157.952   2.1238  153.989   3.1730 3.963074 3.818156 
1 1 1  -11   22   19 o  129.417   1.7581  167.532   3.0102  166.579   4.9674  168.997   7.6401  128.997   1.9254  129.837   2.9422 -0.8400421 3.516198 
1 1 1  -11   22   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   22   21 o   37.883   1.4340   14.463   0.7326   14.865   1.2564   13.901   1.7572   38.531   1.6304   37.235   2.3596 1.296696 2.868096 
1 1 1  -11   22   22 o  120.683   1.9163  147.322   3.2150  157.861   5.9720  135.033   6.9642  125.448   2.3803  115.917   3.0040 9.530769 3.832676 
1 1 1  -11   22   23 o   35.571   1.3971   12.688   0.7026   12.703   1.3855   12.672   1.4254   35.594   1.9462   35.548   2.0049 0.4591751E-01 2.794165 
1 1 1  -11   22   24 o   71.385   1.3125   51.084   1.3234   55.032   2.7064   47.306   2.5897   74.087   1.8265   68.684   1.8852 5.403069 2.624930 
1 1 1  -11   22   25 o   16.511   2.7539   2.8825   0.6471   3.5512   1.1551   2.0306   1.4715   18.764   3.0779   14.258   4.5676 4.505879 5.507867 
1 1 1  -11   22   26 o   45.972   1.5221   21.223   0.9863   18.659   1.9016   23.986   2.0490   43.084   2.2068   48.860   2.0968 -5.776531 3.044134 
1 1 1  -11   22   27 o   40.953   1.4487   16.436   0.7983   14.650   1.3117   19.212   2.0398   38.211   1.7164   43.695   2.3342 -5.483822 2.897324 
1 1 1  -11   22   28 o   63.680   1.3345   40.316   1.1792   37.005   2.0736   44.682   2.7341   60.709   1.7078   66.651   2.0510 -5.941383 2.668967 
1 1 1  -11   22   29 o   79.169   1.4395   63.094   1.6111   65.477   3.2502   60.752   3.1949   80.656   2.0148   77.681   2.0564 2.974960 2.878948 
1 1 1  -11   22   30 o   44.465   1.5276   19.668   0.9482   16.558   1.6865   23.661   2.1658   40.522   2.0810   48.408   2.2370 -7.886005 3.055274 
1 1 1  -11   22   31 f   28.421   1.8503   8.2096   0.7434   8.4050   1.4776   8.0118   1.4961   28.770   2.5680   28.073   2.6646 0.6974030 3.700645 
1 1 1  -11   22   32 o   31.707   2.1195   10.292   0.9033   10.227   1.5268   10.386   2.2118   31.722   2.4065   31.691   3.4897 0.3153038E-01 4.239012 
1 1 1  -11   22   33 o   14.081   3.2514   2.0328   0.7693   2.6143   1.3978   1.3210   1.7111   15.474   4.3412   12.689   4.8414 2.785374 6.502744 
1 1 1  -11   22   34 o   43.549   1.7703   19.868   1.0442   23.108   1.9139   15.977   2.2979   47.726   2.0051   39.372   2.9181 8.353737 3.540592 
1 1 1  -11   22   35 o   10.462   3.1873   0.1240   0.8530   0.1874   1.6067   0.0522   1.8186   10.278   4.3955   10.646   4.6168 -0.3675394 6.374631 
1 1 1  -11   22   36 o   27.996   2.1446   8.2853   0.8286   9.2928   1.5514   7.1301   1.7787   30.008   2.5849   25.984   3.4227 4.024279 4.289119 
1 1 1  -11   22   37 o   32.574   2.0234   11.037   0.9272   9.9840   1.7172   12.273   2.0152   30.937   2.7754   34.211   2.9453 -3.273951 4.046891 
1 1 1  -11   22   38 f   14.399   3.8620   2.1882   1.0769   2.0552   1.9968   2.3439   2.3378   13.992   5.2600   14.806   5.6561 -0.8140173 7.723969 
1 1 1  -11   22   39 o   22.258   3.5522   5.8719   1.0915   4.1011   1.9446   8.1377   2.4883   18.332   5.1131   26.184   4.9323 -7.851986 7.104356 
1 1 1  -11   22   40 o   35.310   2.2856   13.308   1.1229   11.505   1.9753   15.683   2.6020   32.756   3.0152   37.865   3.4359 -5.108978 4.571290 
1 1 1  -11   23    1 o   89.712   1.9120   79.946   2.4094   92.575   5.2869   69.372   4.4267   96.171   2.7487   83.254   2.6586 12.91749 3.824060 
1 1 1  -11   23    2 o   56.434   2.1102   31.970   1.6610   40.047   3.4929   24.647   3.1672   63.253   2.7610   49.614   3.1918 13.63840 4.220335 
1 1 1  -11   23    3 o  141.807   2.6448  201.155   5.2969  190.790   10.187  212.383   11.035  138.010   3.6906  145.604   3.7893 -7.593857 5.289510 
1 1 1  -11   23    4 o  136.240   2.3307  185.824   4.4720  185.057   8.4849  186.679   9.4556  135.952   3.1205  136.527   3.4629 -0.5750885 4.661482 
1 1 1  -11   23    5 o   47.412   2.1138   22.308   1.3922   16.435   2.5252   29.525   3.1027   40.515   3.1164   54.308   2.8566 -13.79333 4.227504 
1 1 1  -11   23    6 o  244.975   3.4515  602.350   11.948  621.453   23.694  582.918   24.103  248.914   4.7595  241.036   4.9999 7.878418 6.903031 
1 1 1  -11   23    7 o  129.050   2.2441  167.423   4.0524  175.288   7.6093  158.463   8.6692  132.321   2.8753  125.779   3.4462 6.541954 4.488181 
1 1 1  -11   23    8 o  343.199   2.9451  1161.79   13.867  1316.64   33.494  1052.39   23.664  362.302   4.6224  324.097   3.6507 38.20511 5.890171 
1 1 1  -11   23    9 f   33.499   1.1706   11.178   0.4727   11.376   1.4039   11.078   0.7127   33.717   2.0819   33.280   1.0708 0.4366455 2.341119 
1 1 1  -11   23   10 o  177.375   1.7945  314.027   4.4676  327.438   9.7382  302.659   8.2545  180.854   2.6923  173.897   2.3734 6.956421 3.589063 
1 1 1  -11   23   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   23   12 o  188.779   2.5160  356.512   6.7056  372.403   14.024  341.950   12.850  192.797   3.6369  184.761   3.4775 8.036118 5.031919 
1 1 1  -11   23   13 o  105.813   1.5361  112.538   2.2797  119.793   4.3530  104.562   4.7862  109.415   1.9892  102.211   2.3413 7.204536 3.072260 
1 1 1  -11   23   14 o   75.254   1.1439   57.336   1.1896   63.123   2.2026   50.541   2.5866   79.437   1.3864   71.071   1.8198 8.365807 2.287709 
1 1 1  -11   23   15 o   38.589   1.2725   14.840   0.6608   14.574   1.1121   15.231   1.6282   38.168   1.4568   39.011   2.0868 -0.8430710 2.545013 
1 1 1  -11   23   16 o   75.801   1.1957   58.198   1.2599   68.886   2.4760   47.124   2.5651   82.979   1.4920   68.623   1.8690 14.35625 2.391468 
1 1 1  -11   23   17 o  198.867   2.2862  400.491   6.0701  417.967   10.316  375.506   14.749  204.288   2.5248  193.446   3.8121 10.84163 4.572381 
1 1 1  -11   23   18 o  112.395   1.6367  126.182   2.3953  125.098   3.8738  127.939   6.2761  111.801   1.7325  112.989   2.7773 -1.188774 3.273341 
1 1 1  -11   23   19 f   66.978   1.6526   45.696   1.4981   49.849   2.6481   40.286   3.4499   70.563   1.8764   63.394   2.7210 7.169243 3.305231 
1 1 1  -11   23   20 o  107.083   1.5908  114.991   2.2415  115.234   3.6833  114.613   5.7262  107.277   1.7167  106.888   2.6786 0.3888779 3.181514 
1 1 1  -11   23   21 o   30.261   1.5424   8.5517   0.5998   6.7922   0.9124   11.929   1.7510   26.041   1.7518   34.480   2.5392 -8.439119 3.084854 
1 1 1  -11   23   22 o   23.469   2.2866   6.1591   0.5817   7.1700   0.8940   4.2762   1.6650   26.753   1.6707   20.186   4.2571 6.567577 4.573210 
1 1 1  -11   23   23 o   35.909   1.7234   12.826   0.8281   12.313   1.3732   13.606   2.0859   35.040   1.9594   36.778   2.8358 -1.738144 3.446870 
1 1 1  -11   23   24 o   82.532   1.4486   68.114   1.6842   73.547   3.6127   63.369   3.1549   85.595   2.1103   79.470   1.9850 6.125305 2.897183 
1 1 1  -11   23   25 o   57.491   1.3993   33.075   1.1330   31.187   2.1228   35.236   2.4299   55.745   1.9040   59.237   2.0510 -3.491264 2.798552 
1 1 1  -11   23   26 o   65.819   1.3020   43.204   1.2036   39.171   2.2088   48.034   2.6450   62.476   1.7677   69.162   1.9122 -6.686813 2.604058 
1 1 1  -11   23   27 o   13.035   2.9493   1.4009   0.7221   2.7095   1.2288  -0.4639   1.7510   15.995   3.8763   10.075   4.4462 5.919283 5.898659 
1 1 1  -11   23   28 o   82.303   1.4315   68.216   1.6626   74.235   3.3577   62.312   3.2932   85.920   1.9540   78.686   2.0926 7.233467 2.863045 
1 1 1  -11   23   29 o   11.460   2.9240   1.1174   0.6175   0.7127   1.2995   1.4838   1.1766   10.633   4.1804   12.286   4.0893 -1.653699 5.847904 
1 1 1  -11   23   30 o   32.861   1.8342   10.959   0.8513   11.151   1.6650   10.758   1.7418   33.171   2.5097   32.552   2.6755 0.6195564 3.668377 
1 1 1  -11   23   31 o   25.197   2.7748   6.8745   0.9066   7.8766   1.6128   5.5880   2.0705   27.768   2.9040   22.626   4.7292 5.142681 5.549612 
1 1 1  -11   23   32 o   34.584   1.8233   12.374   0.8535   11.004   1.9661   13.425   1.5084   32.751   3.0015   36.416   2.0710 -3.664783 3.646657 
1 1 1  -11   23   33 o   39.726   1.9967   16.746   1.0653   21.111   2.0244   11.898   2.2487   45.574   2.2210   33.878   3.3188 11.69577 3.993418 
1 1 1  -11   23   34 o   19.995   3.0363   4.4231   0.8502   5.4374   1.6527   3.3485   1.7510   22.745   3.6331   17.245   4.8658 5.500288 6.072514 
1 1 1  -11   23   35 o   22.154   2.9611   5.6494   0.9628   10.429   2.0306   1.3394   1.8309   31.569   3.2161   12.739   4.9729 18.83026 5.922251 
1 1 1  -11   23   36 o   18.216   3.4532   3.7247   0.9081   5.2562   2.1043   2.5620   1.5974   21.314   5.0146   15.118   4.7490 6.195921 6.906434 
1 1 1  -11   23   37 o   42.772   1.8853   19.050   1.1395   18.503   2.2149   19.630   2.3470   42.165   2.6265   43.379   2.7053 -1.213978 3.770536 
1 1 1  -11   23   38 o   12.766   3.6977   1.3058   1.0624   1.4807   1.9784   1.1028   2.2948   12.824   5.1212   12.707   5.3354 0.1174574 7.395439 
1 1 1  -11   23   39 o   22.226   3.3347   5.6210   0.9474   4.9091   1.4838   6.8782   2.6204   21.222   3.4958   23.230   5.6798 -2.007721 6.669411 
1 1 1  -11   23   40 o   24.424   3.5046   7.1908   1.1416   6.8997   1.9415   7.6063   2.7709   24.759   3.9208   24.090   5.8101 0.6693459 7.009252 
1 1 1  -11   24    1 o   52.099   2.0768   27.144   1.5187   32.520   3.2072   22.309   2.8846   56.996   2.8135   47.203   3.0556 9.793507 4.153578 
1 1 1  -11   24    2 o   27.828   2.9545   8.1762   1.0753   10.359   2.0429   5.7508   2.2702   32.163   3.1758   23.492   4.9831 8.671024 5.909060 
1 1 1  -11   24    3 o  154.144   2.6307  237.862   5.7118  234.479   10.813  241.650   12.107  152.997   3.5339  155.290   3.8981 -2.293060 5.261501 
1 1 1  -11   24    4 o  155.430   2.5010  240.361   5.3956  227.779   9.5601  256.662   12.386  150.819   3.1694  160.042   3.8697 -9.222397 5.001966 
1 1 1  -11   24    5 o  103.391   2.0173  107.194   2.9354  110.328   5.6156  103.763   6.1501  104.984   2.6745  101.799   3.0207 3.185471 4.034579 
1 1 1  -11   24    6 o   47.406   1.9368   22.499   1.2900   22.481   2.7617   22.515   2.4207   47.385   2.9141   47.427   2.5520 -0.4237366E-01 3.873647 
1 1 1  -11   24    7 o  102.730   1.9198  105.266   2.7785  119.369   5.9136   92.768   5.2408  109.197   2.7078   96.263   2.7221 12.93321 3.839541 
1 1 1  -11   24    8 o   56.451   2.0189   31.887   2.2794   31.887   2.2794  ?   ?    56.451   2.0189  ?   ?       ?      ? 
1 1 1  -11   24    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   24   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   24   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   24   12 o  196.449   2.1268  385.370   5.4156  381.828   8.7122  391.188   14.312  195.325   2.2302  197.574   3.6220 -2.248825 4.253575 
1 1 1  -11   24   13 o   49.549   1.1085   24.199   0.7578   21.839   1.3087   27.445   1.8002   46.724   1.4004   52.374   1.7186 -5.650467 2.216923 
1 1 1  -11   24   14 o  196.223   2.2028  384.809   5.6464  381.668   9.1668  389.846   14.703  195.261   2.3473  197.184   3.7281 -1.923370 4.405560 
1 1 1  -11   24   15 o  133.587   1.6982  178.894   2.9674  179.684   4.8445  177.644   7.6585  134.002   1.8076  133.171   2.8754 0.8303986 3.396414 
1 1 1  -11   24   16 o  110.903   1.5466  124.274   2.2014  127.743   3.5482  118.604   5.7999  112.991   1.5701  108.815   2.6650 4.175514 3.093157 
1 1 1  -11   24   17 o  119.994   1.6132  142.724   2.4539  138.805   3.8369  149.677   6.8075  117.773   1.6289  122.214   2.7851 -4.441032 3.226478 
1 1 1  -11   24   18 o  135.983   2.0075  184.802   3.7572  181.119   6.5833  189.699   8.7521  134.454   2.4482  137.512   3.1823 -3.058685 4.015040 
1 1 1  -11   24   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   24   20 o   83.730   1.3708   69.973   1.4594   69.240   2.3009   71.246   3.9905   83.171   1.3833   84.290   2.3671 -1.118927 2.741674 
1 1 1  -11   24   21 o  105.959   1.6029  114.074   2.1703  118.450   3.4959  106.909   5.7231  108.753   1.6073  103.165   2.7738 5.587486 3.205797 
1 1 1  -11   24   22 o   82.414   1.5079   68.376   1.5668   69.009   2.4668   67.274   4.2947   83.007   1.4859   81.821   2.6244 1.186180 3.015887 
1 1 1  -11   24   23 f   81.533   1.5757   68.114   1.7111   74.312   2.9522   59.569   4.0704   86.102   1.7144   76.964   2.6443 9.137848 3.151432 
1 1 1  -11   24   24 o   42.528   1.6739   18.904   0.9234   21.701   1.5790   14.964   2.2241   46.522   1.6971   38.534   2.8859 7.987354 3.347892 
1 1 1  -11   24   25 o   66.712   1.3527   44.629   1.2749   47.287   2.6419   42.151   2.4637   68.627   1.9248   64.796   1.9011 3.831123 2.705419 
1 1 1  -11   24   26 o   19.681   2.5613   3.9395   0.6636   3.6434   1.1059   4.3837   1.6589   18.995   2.9111   20.367   4.2151 -1.371750 5.122672 
1 1 1  -11   24   27 o   61.016   1.3407   37.150   1.1438   40.498   2.5651   34.456   2.0644   63.459   2.0211   58.573   1.7622 4.885983 2.681453 
1 1 1  -11   24   28 o   97.351   1.3777   95.055   1.8915  103.490   4.0120   87.530   3.5789  101.416   1.9780   93.286   1.9182 8.129791 2.755368 
1 1 1  -11   24   29 o   15.818   2.9764   2.6798   0.7046   3.5819   1.3548   1.7019   1.4684   18.348   3.8182   13.289   4.5671 5.058899 5.952873 
1 1 1  -11   24   30 o   42.844   1.3799   18.531   0.8313   18.748   1.5729   18.288   1.7633   43.134   1.8232   42.554   2.0719 0.5806046 2.759871 
1 1 1  -11   24   31 o   34.004   1.9265   11.393   0.8915   9.2221   1.4746   14.712   2.2548   30.117   2.4480   37.891   2.9754 -7.773830 3.853030 
1 1 1  -11   24   32 o   8.4129   2.7223  -1.0474   0.7455  -1.9661   1.6097  -0.2550   1.3885   7.7907   3.7200   9.0351   3.9757 -1.244380 5.444659 
1 1 1  -11   24   33 o   53.403   1.5123   28.978   1.1420   28.739   2.2979   29.215   2.2702   53.175   2.1606   53.631   2.1165 -0.4561729 3.024553 
1 1 1  -11   24   34 o   45.770   1.8571   21.659   1.1683   29.421   2.5037   14.868   2.1903   53.635   2.3340   37.905   2.8892 15.72937 3.714197 
1 1 1  -11   24   35 o   21.509   3.2012   5.1923   0.9089   5.3238   1.5145   4.9951   2.2733   22.468   3.3704   20.549   5.4435 1.918428 6.402442 
1 1 1  -11   24   36 o   32.546   2.3252   10.993   1.0526   13.640   2.4484   8.9979   1.8463   35.850   3.4147   29.241   3.1570 6.609545 4.650483 
1 1 1  -11   24   37 o   30.855   2.1450   10.041   0.9161   9.9410   1.6374   10.168   2.0797   30.874   2.6517   30.836   3.3722 0.3791618E-01 4.289913 
1 1 1  -11   24   38 o   15.777   3.2261   1.8917   0.8625  -0.8110   1.3210   6.9765   2.4852   7.7828   3.5979   23.771   5.3559 -15.98840 6.452166 
1 1 1  -11   24   39 o   21.044   3.1149   5.2120   0.8830   5.4282   1.5329   4.9183   2.0828   22.286   3.4393   19.803   5.1943 2.482265 6.229740 
1 1 1  -11   24   40 o   24.805   4.4038   8.5498   1.5521   7.6493   3.3515   9.3266   2.8907   22.718   6.8281   26.892   5.5632 -4.173857 8.807526 
1 1 1  -11   25    1 o  105.485   2.0523  111.301   3.0481  109.474   5.7539  113.360   6.4819  104.572   2.7511  106.398   3.0461 -1.826576 4.104545 
1 1 1  -11   25    2 o   91.042   1.8395   82.965   2.3662   82.846   4.6141   83.091   4.8568   90.977   2.5359   91.107   2.6655 -0.1303406 3.679044 
1 1 1  -11   25    3 o   77.573   1.8699   59.952   2.0426   67.092   4.3960   53.754   3.8154   81.866   2.6849   73.280   2.6033 8.586075 3.739754 
1 1 1  -11   25    4 o  208.856   3.0325  437.332   8.9538  455.347   18.168  419.825   17.655  213.100   4.2627  204.613   4.3142 8.487411 6.064917 
1 1 1  -11   25    5 o  120.530   2.1483  145.512   3.6550  158.979   7.4588  132.572   7.1670  126.004   2.9598  115.056   3.1146 10.94784 4.296588 
1 1 1  -11   25    6 f  108.455   2.0305  116.836   3.0922  135.374   6.8045  101.394   5.6678  116.275   2.9260  100.634   2.8161 15.64055 4.061005 
1 1 1  -11   25    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   25    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   25    9 o  119.662   1.5742  137.337   2.2669  162.158   7.0595  125.596   3.3393  127.272   2.7734  112.052   1.4901 15.22047 3.148302 
1 1 1  -11   25   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   25   11 o  282.259   2.5673  797.174   10.224  831.356   21.532  766.270   19.467  287.992   3.7382  276.526   3.5200 11.46609 5.134647 
1 1 1  -11   25   12 o  174.916   2.0650  307.571   4.9433  314.336   8.6815  298.626   11.480  177.198   2.4497  172.633   3.3250 4.564590 4.129928 
1 1 1  -11   25   13 o  129.630   1.5941  169.786   2.7334  175.964   4.5742  160.613   6.7922  132.614   1.7246  126.646   2.6816 5.967575 3.188282 
1 1 1  -11   25   14 o   20.760   1.7123   4.3195   0.5014   4.7524   1.0168   3.8984   0.9892   21.788   2.3335   19.732   2.5066 2.056221 3.424638 
1 1 1  -11   25   15 f  126.247   1.7107  159.707   2.8152  160.063   4.5742  159.136   7.3206  126.468   1.8084  126.026   2.9044 0.4422531 3.421391 
1 1 1  -11   25   16 o  138.285   1.8111  190.171   3.1666  186.482   4.9521  196.712   8.7828  136.499   1.8140  140.070   3.1351 -3.571838 3.622100 
1 1 1  -11   25   17 o  126.737   1.6258  160.820   2.7564  160.558   4.6234  161.206   6.8260  126.647   1.8253  126.826   2.6911 -0.1796036 3.251699 
1 1 1  -11   25   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   25   19 o   30.267   1.6791   9.8842   0.6365   12.402   1.1028   6.4481   1.5053   35.195   1.5668   25.339   2.9702 9.855824 3.358134 
1 1 1  -11   25   20 o   84.737   1.4651   73.048   1.5795   76.182   2.5375   67.879   4.1841   87.232   1.4544   82.243   2.5437 4.989296 2.930181 
1 1 1  -11   25   21 o   71.342   1.3749   51.442   1.3124   53.256   2.2303   48.848   3.1887   72.918   1.5293   69.766   2.2853 3.152046 2.749787 
1 1 1  -11   25   22 o   49.934   1.3423   24.255   0.9019   21.068   1.4746   29.276   2.3224   45.855   1.6079   54.013   2.1499 -8.158245 2.684621 
1 1 1  -11   25   23 o   59.532   1.4215   36.325   1.1296   39.859   1.9599   31.516   2.6665   63.067   1.5539   55.998   2.3809 7.068390 2.843066 
1 1 1  -11   25   24 o   68.948   1.5874   48.733   1.4861   54.589   2.6757   41.417   3.3423   73.761   1.8138   64.135   2.6057 9.626503 3.174807 
1 1 1  -11   25   25 f   63.339   1.4360   40.719   1.2677   47.659   2.4975   33.565   2.5743   68.906   1.8123   57.771   2.2280 11.13490 2.872008 
1 1 1  -11   25   26 o   57.816   1.2769   33.751   1.0255   35.402   1.8831   31.777   2.2518   59.404   1.5850   56.227   2.0024 3.177052 2.553798 
1 1 1  -11   25   27 o   26.514   2.0491   7.1199   0.7420   4.6049   1.3548   10.165   1.6404   21.301   3.1800   31.727   2.5852 -10.42615 4.098252 
1 1 1  -11   25   28 o   15.305   3.2070   2.3853   0.7531   3.4560   1.6957   1.5299   1.3548   17.914   4.6814   12.695   4.3844 5.218997 6.413937 
1 1 1  -11   25   29 f   39.617   1.5532   15.763   0.8639   14.546   1.5852   17.222   1.8985   37.964   2.0877   41.269   2.3002 -3.304146 3.106310 
1 1 1  -11   25   30 o   40.132   1.6322   15.956   0.9034   13.492   1.5452   19.424   2.1750   36.528   2.1151   43.736   2.4865 -7.208145 3.264390 
1 1 1  -11   25   31 o   42.708   1.7932   19.250   1.0017   22.168   1.7357   15.268   2.3685   46.855   1.8522   38.561   3.0711 8.293663 3.586414 
1 1 1  -11   25   32 o   21.524   2.6280   5.0562   0.7494   6.0672   1.3885   3.8707   1.6282   24.309   2.8560   18.739   4.4123 5.570419 5.255907 
1 1 1  -11   25   33 o   54.935   1.6016   31.013   1.2226   33.586   2.2825   28.044   2.6327   57.531   1.9837   52.340   2.5150 5.190926 3.203197 
1 1 1  -11   25   34 o   8.1789   2.6609  -1.3070   0.7501  -0.1014   1.3978  -2.7034   1.6189   9.2031   4.0195   7.1547   3.4879 2.048401 5.321847 
1 1 1  -11   25   35 o   12.440   3.4468   1.2519   0.8207   1.1520   1.2933   1.4254   2.2456   11.340   4.2391   13.540   5.4361 -2.199990 6.893588 
1 1 1  -11   25   36 o   29.214   2.3099   9.1270   0.9246   9.6491   1.6589   8.4695   2.0890   30.421   2.7265   28.007   3.7293 2.414415 4.619714 
1 1 1  -11   25   37 o   13.668   3.3898   2.0318   0.8221   2.4207   1.4592   1.5299   1.8831   14.483   4.5367   12.853   5.0380 1.630729 6.779614 
1 1 1  -11   25   38 o   10.917   3.3255   0.3961   0.9207   0.2642   1.6804   0.5560   2.0367   10.321   4.4563   11.514   4.9374 -1.193573 6.651023 
1 1 1  -11   25   39 o   24.247   2.7963   6.6869   0.9283   5.6586   1.8309   7.7445   1.8831   21.963   4.3222   26.531   3.5490 -4.567905 5.592573 
1 1 1  -11   26    1 o   70.170   2.5874   0.0000   0.0000  ?   ?    49.287   3.6311  ?   ?    70.170   2.5874      ?      ? 
1 1 1  -11   26    2 o   87.692   2.9181   0.0000   0.0000  ?   ?    76.997   5.1179  ?   ?    87.692   2.9181      ?      ? 
1 1 1  -11   26    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   26    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   26    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   26    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   26    7 o   79.702   3.1949   63.396   3.5819   73.716   7.7046   54.430   6.6939   85.735   4.4932   73.669   4.5432 12.06647 6.389842 
1 1 1  -11   26    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   26    9 f  322.894   4.3013  1045.75   27.777  1045.75   27.777  ?   ?   322.894   4.3013  ?   ?       ?      ? 
1 1 1  -11   26   10 o   45.149   1.0746   18.300   0.5710   27.067   1.9476   14.663   0.8079   52.010   1.8724   38.288   1.0551 13.72211 2.149176 
1 1 1  -11   26   11 o  196.295   1.9470  386.197   5.3952  375.033   11.053  396.844   10.540  193.510   2.8559  199.079   2.6472 -5.568863 3.894094 
1 1 1  -11   26   12 o   80.014   1.2762   61.812   1.3256   55.026   2.0767   73.789   3.6649   74.165   1.4000   85.863   2.1342 -11.69769 2.552392 
1 1 1  -11   26   13 o   25.641   1.4136   6.2894   0.4887   4.9551   0.7926   8.4357   1.2749   22.253   1.7808   29.030   2.1958 -6.776962 2.827189 
1 1 1  -11   26   14 o   66.598   1.3234   42.090   1.1145   36.326   1.6896   53.262   3.2747   60.258   1.4020   72.938   2.2449 -12.68053 2.646707 
1 1 1  -11   26   15 o   93.199   1.3788   86.550   1.6593   85.334   2.6542   88.578   4.4267   92.351   1.4370   94.046   2.3535 -1.695412 2.757529 
1 1 1  -11   26   16 o  124.705   1.7449  153.669   2.7572  148.006   4.2977  163.805   7.6923  121.600   1.7672  127.811   3.0092 -6.210938 3.489752 
1 1 1  -11   26   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   26   18 o  107.172   1.5993  115.059   2.2590  114.782   3.7140  115.489   5.7661  107.061   1.7346  107.284   2.6873 -0.2229462 3.198504 
1 1 1  -11   26   19 o   84.054   1.4662   69.599   1.5749   66.220   2.4668   75.565   4.3561   81.326   1.5166   86.783   2.5098 -5.456963 2.932415 
1 1 1  -11   26   20 o   56.726   1.3303   33.268   0.9851   37.187   1.6742   27.666   2.3931   60.943   1.3736   52.510   2.2787 8.433392 2.660694 
1 1 1  -11   26   21 o   76.527   1.4488   57.747   1.4173   54.967   2.2211   62.650   3.9168   74.079   1.4991   78.975   2.4798 -4.895752 2.897689 
1 1 1  -11   26   22 o   80.256   1.5255   65.548   1.5905   68.549   2.6143   60.887   4.0612   82.706   1.5805   77.805   2.6098 4.901283 3.051091 
1 1 1  -11   26   23 o   53.041   1.5089   28.559   1.0673   29.860   1.8125   26.696   2.5958   54.572   1.6606   51.511   2.5197 3.060970 3.017713 
1 1 1  -11   26   24 o   66.813   1.5643   44.629   1.3484   43.853   2.1535   45.929   3.6065   66.123   1.6284   67.502   2.6714 -1.378716 3.128592 
1 1 1  -11   26   25 o   60.932   1.7040   39.046   1.3382   45.321   2.2856   30.182   3.2287   67.207   1.7004   54.658   2.9535 12.54846 3.408026 
1 1 1  -11   26   26 o   41.296   1.8351   17.174   1.0047   17.019   1.6620   17.412   2.5405   41.136   2.0201   41.456   3.0642 -0.3192940 3.670115 
1 1 1  -11   26   27 o   9.4166   2.7884  -0.1752   0.6760   0.8909   1.3117  -1.3087   1.3947   11.077   4.2353   7.7564   3.6282 3.320295 5.576886 
1 1 1  -11   26   28 o   62.862   1.4345   39.834   1.2745   40.077   2.5037   39.583   2.5958   63.068   1.9849   62.657   2.0715 0.4113655 2.868945 
1 1 1  -11   26   29 o   21.055   3.2429   4.8028   0.9303   4.7708   1.7019   4.8415   2.0521   21.089   4.1838   21.022   4.9559 0.6728554E-01 6.485768 
1 1 1  -11   26   30 o   13.099   3.4246   1.4617   0.8136   0.9923   1.3732   2.1443   1.9968   11.336   4.3336   14.863   5.3040 -3.527689 6.849284 
1 1 1  -11   26   31 o   24.861   2.3311   6.3495   0.7463   3.3823   1.2810   10.491   1.7879   17.710   3.7333   32.013   2.7925 -14.30234 4.662170 
1 1 1  -11   26   32 o   36.632   1.6443   13.809   0.8280   14.829   1.4991   12.552   1.8493   38.255   1.9594   35.009   2.6412 3.245518 3.288683 
1 1 1  -11   26   33 o   17.074   3.3664   3.1209   0.8334   1.9538   1.3978   4.8445   2.0644   13.561   4.4572   20.587   5.0461 -7.025576 6.732731 
1 1 1  -11   26   34 o   21.791   2.8635   5.2690   0.8505   6.4020   1.6650   4.0858   1.7388   24.648   3.3776   18.933   4.6251 5.715204 5.727094 
1 1 1  -11   26   35 o   18.429   3.1501   3.9151   0.8342   4.7739   1.4377   2.7279   1.9876   21.249   3.3829   15.609   5.3150 5.640289 6.300272 
1 1 1  -11   26   36 o   19.831   3.4290   4.7420   0.9858   5.8061   1.6558   3.1764   2.4361   23.228   3.5643   16.433   5.8591 6.794231 6.858045 
1 1 1  -11   26   37 o   8.5641   2.7675  -1.2710   0.7830   0.5192   1.6896  -2.8170   1.4592   10.695   4.5384   6.4334   3.1684 4.261275 5.534929 
1 1 1  -11   26   38 o   22.473   3.4033   6.0823   1.0492   6.3375   2.1535   5.8399   2.0459   22.919   4.8473   22.027   4.7784 0.8914051 6.806573 
1 1 1  -11   26   39 o   36.492   2.0734   14.331   1.0603   15.649   2.0552   12.927   2.1903   38.438   2.6733   34.546   3.1701 3.891895 4.146853 
1 1 1  -11   27    1 o  309.947   4.3641  965.337   19.119  1013.17   39.119  919.615   37.395  317.455   6.1613  302.439   6.1823 15.01663 8.728272 
1 1 1  -11   27    2 o  147.649   2.9064  218.240   6.0532  243.342   12.601  195.035   11.649  155.815   4.0437  139.484   4.1758 16.33121 5.812779 
1 1 1  -11   27    3 o   59.880   3.9443   36.172   3.3172   33.113   6.8598   39.036   6.4235   57.399   5.9755   62.362   5.1502 -4.962639 7.888691 
1 1 1  -11   27    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   27    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   27    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   27    7 o  119.264   3.6332  142.550   8.6661  142.550   8.6661  ?   ?   119.264   3.6332  ?   ?       ?      ? 
1 1 1  -11   27    8 o  127.924   2.1577  163.781   5.5204  163.781   5.5204  ?   ?   127.924   2.1577  ?   ?       ?      ? 
1 1 1  -11   27    9 o  108.428   1.8813  117.642   4.0796  117.642   4.0796  ?   ?   108.428   1.8813  ?   ?       ?      ? 
1 1 1  -11   27   10 o   26.393   1.7899   7.9507   0.4333   5.2040   1.5667   9.0010   0.5990   22.787   3.4378   29.999   0.9984 -7.212181 3.579867 
1 1 1  -11   27   11 o  197.423   2.0273  389.695   5.6204  400.450   12.168  380.464   10.445  199.929   3.0431  194.916   2.6793 5.012955 4.054535 
1 1 1  -11   27   12 o  117.790   1.5592  136.254   2.3941  127.878   3.8154  150.362   6.4266  113.049   1.6875  122.532   2.6224 -9.483231 3.118464 
1 1 1  -11   27   13 o   22.345   1.6801   5.0007   0.5281   5.0166   0.9984   4.9828   1.1213   22.384   2.2301   22.305   2.5135 0.7911682E-01 3.360227 
1 1 1  -11   27   14 o   86.178   1.3487   74.649   1.5455   75.894   2.5866   72.800   3.8400   87.091   1.4850   85.264   2.2518 1.826523 2.697395 
1 1 1  -11   27   15 o   25.299   1.8318   6.6587   0.6060   7.6739   1.0476   5.2654   1.4377   27.687   1.8918   22.912   3.1374 4.774523 3.663646 
1 1 1  -11   27   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   27   17 f   32.948   1.4714   10.569   0.6466   9.3819   1.0476   12.485   1.6896   30.609   1.7112   35.287   2.3941 -4.677574 2.942767 
1 1 1  -11   27   18 o   39.757   1.2749   16.132   0.6935   18.306   1.2749   13.538   1.5206   42.761   1.4907   36.753   2.0687 6.007397 2.549860 
1 1 1  -11   27   19 o   22.448   1.9754   4.9766   0.6148   4.3069   1.0691   5.8829   1.4469   20.710   2.5810   24.187   2.9911 -3.476923 3.950744 
1 1 1  -11   27   20 o   71.130   1.4021   52.398   1.3193   60.011   2.3071   42.231   3.0812   77.405   1.4903   64.854   2.3755 12.55149 2.804261 
1 1 1  -11   27   21 o   20.657   2.6532   4.7661   0.6708   5.8491   1.1059   3.0966   1.7050   24.133   2.2913   17.182   4.7863 6.951511 5.306486 
1 1 1  -11   27   22 o   31.469   1.8400   9.6149   0.7872   7.8213   1.2995   12.371   1.9968   27.897   2.3290   35.041   2.8492 -7.144327 3.680023 
1 1 1  -11   27   23 o   40.280   1.6627   16.461   0.8614   16.896   1.3916   15.753   2.2610   41.042   1.6954   39.518   2.8607 1.524075 3.325376 
1 1 1  -11   27   24 o   65.338   1.6066   42.863   1.3323   42.642   2.1012   43.245   3.6403   65.204   1.6113   65.472   2.7801 -0.2672119 3.213261 
1 1 1  -11   27   25 o   51.811   1.7595   28.950   1.1284   34.809   1.8893   20.263   2.8017   58.898   1.6038   44.723   3.1322 14.17492 3.518961 
1 1 1  -11   27   26 o   74.712   1.7028   56.642   1.6432   57.723   2.6604   54.897   4.2977   75.801   1.7548   73.623   2.9187 2.177444 3.405647 
1 1 1  -11   27   27 f   40.941   2.0338   16.683   1.0425   15.858   1.6036   18.217   2.9798   39.675   2.0209   42.207   3.5301 -2.531670 4.067610 
1 1 1  -11   27   28 o   77.041   1.7484   58.240   1.6954   53.459   2.5958   67.243   4.8875   72.867   1.7812   81.214   3.0090 -8.347031 3.496723 
1 1 1  -11   27   29 o   47.883   1.5971   23.214   1.0803   22.883   2.0951   23.565   2.2303   47.546   2.2032   48.220   2.3126 -0.6736069 3.194124 
1 1 1  -11   27   30 o   27.096   2.4966   7.6049   0.9552   7.0318   1.8862   8.1930   1.9354   26.037   3.6222   28.155   3.4370 -2.118177 4.993299 
1 1 1  -11   27   31 o   28.671   2.1108   8.3838   0.8468   7.5479   1.5268   9.4249   1.9016   27.126   2.8143   30.216   3.1466 -3.090750 4.221523 
1 1 1  -11   27   32 o   28.094   2.2377   7.7230   0.8355   5.8737   1.3210   10.906   2.2733   23.899   2.7636   32.289   3.5202 -8.390194 4.475370 
1 1 1  -11   27   33 o   10.550   3.0748   0.5170   0.7466   0.8264   1.4162   0.1720   1.5790   10.927   4.3425   10.173   4.3543 0.7541742 6.149537 
1 1 1  -11   27   34 o   13.718   3.5713   1.6488   0.9795   2.7126   1.7142   0.2304   2.2856   15.518   4.9257   11.919   5.1724 3.598652 7.142589 
1 1 1  -11   27   35 o   9.5179   2.8889   0.0437   0.7162   0.6359   1.3793  -0.5960   1.4899   10.335   4.2168   8.7003   3.9498 1.635173 5.777811 
1 1 1  -11   27   36 o   36.394   2.5180   14.284   1.2791   14.128   2.3409   14.472   2.8201   36.425   3.2133   36.364   3.8776 0.6100464E-01 5.036015 
1 1 1  -11   27   37 o   13.176   3.3549   1.7553   0.8487   2.5958   1.5329   0.7127   1.9016   14.878   4.6479   11.475   4.8392 3.402855 6.709728 
1 1 1  -11   27   38 o   26.872   2.5666   7.9099   0.9676   9.0225   2.1443   6.9949   1.7633   28.484   3.7639   25.259   3.4905 3.225058 5.133280 
1 1 1  -11   27   39 o   14.920   4.0850   2.7182   1.2197   2.7924   2.1166   2.6173   2.8785   14.931   5.4476   14.910   6.0888 0.2125072E-01 8.170013 
1 1 1  -11   28    1 o  118.857   2.1735  141.277   3.6410  137.226   6.8936  145.812   7.7169  117.061   2.9444  120.652   3.1980 -3.591408 4.347037 
1 1 1  -11   28    2 f  198.942   3.1107  395.816   8.7211  447.925   18.472  349.209   16.521  211.312   4.3708  186.572   4.4276 24.73990 6.221480 
1 1 1  -11   28    3 o  118.037   2.1915  139.538   3.6576  143.481   7.3882  135.672   7.2438  119.689   3.0864  116.385   3.1120 3.304161 4.382969 
1 1 1  -11   28    4 o   55.955   1.9153   30.094   1.4587   44.043   3.6495   20.807   2.4299   66.322   2.7514   45.587   2.6652 20.73560 3.830569 
1 1 1  -11   28    5 o   62.101   2.2038   38.575   1.9316   34.996   3.7171   42.446   4.0212   59.106   3.1444   65.096   3.0887 -5.989632 4.407671 
1 1 1  -11   28    6 o   47.751   2.1615   23.054   1.4370   25.467   2.7218   20.355   3.0443   50.431   2.6985   45.070   3.3774 5.361393 4.323009 
1 1 1  -11   28    7 o  207.002   3.0861  429.256   12.776  429.256   12.776  ?   ?   207.002   3.0861  ?   ?       ?      ? 
1 1 1  -11   28    8 o   22.985   3.6153   5.2961   1.6620   5.2961   1.6620  ?   ?    22.985   3.6153  ?   ?       ?      ? 
1 1 1  -11   28    9 o  146.729   2.4925  215.556   7.3144  215.556   7.3144  ?   ?   146.729   2.4925  ?   ?       ?      ? 
1 1 1  -11   28   10 o   24.428   3.7224   5.9843   1.8186   5.9843   1.8186  ?   ?    24.428   3.7224  ?   ?       ?      ? 
1 1 1  -11   28   11 o  162.429   1.7999  264.353   4.0776  262.797   9.0040  265.642   7.4527  161.969   2.7796  162.889   2.2877 -0.9200287 3.599897 
1 1 1  -11   28   12 o  216.321   2.4034  461.746   6.6300  440.939   10.374  498.591   18.371  209.825   2.4721  222.817   4.1223 -12.99225 4.806762 
1 1 1  -11   28   13 o  130.541   1.6924  173.227   2.8857  182.286   4.7831  159.449   7.2745  134.954   1.7721  126.127   2.8838 8.827393 3.384774 
1 1 1  -11   28   14 o   42.777   1.3350   18.681   0.7531   20.125   1.2749   16.598   1.8401   44.846   1.4214   40.708   2.2601 4.138195 2.669942 
1 1 1  -11   28   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   28   16 o   46.719   1.2860   21.529   0.7667   20.613   1.2012   23.144   2.1197   45.383   1.3233   48.054   2.2055 -2.671143 2.572058 
1 1 1  -11   28   17 o  100.012   1.5601   99.727   1.9981   98.138   3.1672  102.442   5.4129   98.999   1.5996  101.025   2.6790 -2.026382 3.120205 
1 1 1  -11   28   18 o   96.620   1.5386   93.057   1.8828   91.527   2.9522   95.751   5.1978   95.600   1.5440   97.641   2.6617 -2.040794 3.077127 
1 1 1  -11   28   19 o   60.461   1.3625   37.623   1.0942   42.056   1.9016   31.614   2.5774   64.801   1.4672   56.121   2.2963 8.679691 2.725028 
1 1 1  -11   28   20 o   55.968   1.4172   29.799   0.9694   26.385   1.4346   36.910   2.9891   51.327   1.3975   60.608   2.4659 -9.280987 2.834377 
1 1 1  -11   28   21 o  129.521   1.8108  168.866   3.0211  169.227   4.8476  168.269   8.0179  129.884   1.8661  129.159   3.1039 0.7249146 3.621694 
1 1 1  -11   28   22 o   76.610   1.5370   59.264   1.5125   60.144   2.4299   57.815   4.0059   77.455   1.5686   75.765   2.6436 1.689491 3.073976 
1 1 1  -11   28   23 o   80.406   1.4851   65.706   1.5895   68.797   2.6941   61.259   3.8769   82.819   1.6265   77.993   2.4854 4.825783 2.970296 
1 1 1  -11   28   24 o   69.768   1.6375   49.376   1.5106   50.838   2.5221   47.192   3.7663   71.162   1.7721   68.374   2.7542 2.788239 3.275036 
1 1 1  -11   28   25 o   15.481   2.6556   2.1485   0.7939   4.6787   1.2472  -2.2825   2.1842   21.500   2.9005   9.4608   4.4492 12.03939 5.311167 
1 1 1  -11   28   26 o   41.738   1.8244   17.139   0.9389   16.054   1.4193   19.258   2.7740   39.962   1.7758   43.514   3.1875 -3.552170 3.648759 
1 1 1  -11   28   27 o   52.133   1.8664   28.008   1.2054   29.172   1.8924   25.965   3.3208   53.847   1.7572   50.419   3.2932 3.428272 3.732702 
1 1 1  -11   28   28 o   57.768   1.7517   33.260   1.2623   31.811   1.9384   35.967   3.6188   56.206   1.7244   59.330   3.0497 -3.124813 3.503470 
1 1 1  -11   28   29 o   21.198   3.5928   4.9880   1.0095   5.4190   1.5790   4.2240   2.7986   22.902   3.4474   19.494   6.3045 3.407625 7.185512 
1 1 1  -11   28   30 o   37.524   1.9035   14.511   0.9969   17.086   1.9876   11.919   1.9999   40.969   2.4257   34.079   2.9342 6.890114 3.807060 
1 1 1  -11   28   31 f   42.325   1.8395   17.659   1.0284   15.249   1.6374   21.728   2.7648   38.752   2.1126   45.898   3.0119 -7.146061 3.678940 
1 1 1  -11   28   32 f   9.9563   3.1372  -0.9079   0.9487  -2.4576   1.9446   0.5683   1.8524   8.3840   4.0236   11.529   4.8145 -3.144671 6.274430 
1 1 1  -11   28   33 o   24.226   2.9086   6.4063   0.9746   6.0703   1.9384   6.7461   1.9599   23.357   4.3116   25.095   3.9050 -1.738701 5.817114 
1 1 1  -11   28   34 o   12.698   3.6763   1.0640   1.0313   0.8049   1.8248   1.4008   2.3716   11.737   4.8296   13.660   5.5440 -1.923301 7.352618 
1 1 1  -11   28   35 o   18.153   3.4536   3.8534   0.9112   4.9428   1.9907   2.9338   1.6804   20.456   4.9189   15.851   4.8491 4.604368 6.907184 
1 1 1  -11   28   36 o   23.051   3.4040   6.5377   1.0960   8.8381   2.0705   3.9506   2.3286   28.438   3.6404   17.664   5.7529 10.77483 6.807945 
1 1 1  -11   28   37 o   28.154   2.7098   8.9803   1.0093   10.331   1.8739   7.4035   2.1873   31.134   3.0095   25.175   4.5072 5.958872 5.419535 
1 1 1  -11   28   38 o   28.322   2.5405   8.8882   1.0058   9.3788   1.9016   8.3374   2.1350   29.409   3.2330   27.234   3.9198 2.174475 5.081026 
1 1 1  -11   29    1 o  134.084   2.5200  180.228   4.7777  183.592   9.5416  176.855   9.5693  135.340   3.5250  132.827   3.6021 2.513107 5.039981 
1 1 1  -11   29    2 o  187.087   3.1739  351.665   8.3566  357.553   15.907  345.148   17.606  188.780   4.2130  185.395   4.7481 3.385742 6.347810 
1 1 1  -11   29    3 o   69.598   1.9508   48.215   1.8821   46.055   3.3300   51.023   4.3284   67.826   2.4548   71.369   3.0324 -3.543060 3.901529 
1 1 1  -11   29    4 o  144.835   2.5750  209.872   5.2646  227.199   11.028  194.046   10.073  150.541   3.6629  139.129   3.6201 11.41235 5.149945 
1 1 1  -11   29    5 o   66.096   2.1055   43.836   1.9630   47.469   3.9260   40.203   3.9260   68.844   2.8514   63.348   3.0988 5.495991 4.211020 
1 1 1  -11   29    6 o  128.558   2.5083  165.642   4.5595  161.338   8.9948  170.066   9.2467  126.865   3.5450  130.251   3.5496 -3.385765 5.016658 
1 1 1  -11   29    7 o   83.837   1.8816   70.336   3.1549   70.336   3.1549  ?   ?    83.837   1.8816  ?   ?       ?      ? 
1 1 1  -11   29    8 o  166.428   2.7531  277.417   9.1638  277.417   9.1638  ?   ?   166.428   2.7531  ?   ?       ?      ? 
1 1 1  -11   29    9 o  141.673   2.5023  200.992   7.0902  200.992   7.0902  ?   ?   141.673   2.5023  ?   ?       ?      ? 
1 1 1  -11   29   10 o   66.874   1.9408   44.762   2.5958   44.762   2.5958  ?   ?    66.874   1.9408  ?   ?       ?      ? 
1 1 1  -11   29   11 o   57.058   1.1193   31.641   0.7877   35.761   2.3347   29.543   1.1889   59.770   1.9531   54.345   1.0938 5.425144 2.238506 
1 1 1  -11   29   12 o   54.647   1.5216   30.481   1.1420   24.794   2.4392   35.488   2.1473   49.750   2.4514   59.543   1.8032 -9.793186 3.043155 
1 1 1  -11   29   13 o  113.256   1.5782  126.407   2.3441  119.461   3.7693  137.831   6.1993  109.245   1.7252  117.267   2.6432 -8.022476 3.156410 
1 1 1  -11   29   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   29   15 o   17.710   2.4309   3.4573   0.5595   4.4605   0.9708   2.0920   1.3210   21.094   2.3011   14.326   4.2828 6.767497 4.861857 
1 1 1  -11   29   16 o   30.578   1.5452   9.4113   0.6226   9.5508   1.0291   9.1976   1.5759   30.882   1.6662   30.274   2.6028 0.6081238 3.090437 
1 1 1  -11   29   17 o   39.194   1.4582   15.931   0.7479   18.079   1.2841   12.936   1.7910   42.489   1.5111   35.899   2.4945 6.590702 2.916469 
1 1 1  -11   29   18 o  100.514   1.5472  102.066   2.0548  104.721   3.4222   98.077   5.1425  102.232   1.6737   98.797   2.6026 3.435341 3.094327 
1 1 1  -11   29   19 o   38.034   1.7129   13.557   0.8031   11.437   1.1858   18.005   2.4883   33.778   1.7553   42.290   2.9419 -8.512142 3.425770 
1 1 1  -11   29   20 o   59.426   1.3751   35.652   1.0829   36.517   1.8094   34.363   2.6972   60.369   1.4986   58.483   2.3060 1.886528 2.750181 
1 1 1  -11   29   21 o   82.182   1.5802   66.739   1.6149   64.027   2.4730   71.845   4.6541   79.922   1.5471   84.443   2.7558 -4.521461 3.160337 
1 1 1  -11   29   22 o   27.281   2.3733   7.6965   0.7740   8.0394   1.1827   7.0472   2.2395   28.284   2.0908   26.278   4.2612 2.006300 4.746503 
1 1 1  -11   29   23 f   29.390   2.0514   8.3131   0.7939   6.9059   1.2503   10.761   2.1750   26.191   2.3869   32.590   3.3369 -6.399021 4.102739 
1 1 1  -11   29   24 o   34.347   2.0350   11.964   0.9097   12.070   1.4807   11.796   2.3593   34.631   2.1378   34.062   3.4632 0.5694656 4.069920 
1 1 1  -11   29   25 o   14.935   3.5001   2.1321   0.7997   2.2979   1.1919   1.7940   2.4299   14.725   3.9604   15.145   5.7721 -0.4203396 7.000196 
1 1 1  -11   29   26 o   16.233   3.6780   2.5832   0.8865   1.9139   1.3947   3.7509   2.4330   13.736   4.4515   18.730   5.8563 -4.994284 7.356090 
1 1 1  -11   29   27 o   37.162   2.3031   14.320   1.0907   14.878   1.7572   13.406   2.8754   38.347   2.2912   35.978   3.9961 2.369469 4.606297 
1 1 1  -11   29   28 o   61.302   1.7968   37.045   1.3581   34.376   2.0490   42.292   4.0274   58.395   1.7544   64.209   3.1361 -5.813801 3.593530 
1 1 1  -11   29   29 o   46.710   2.2166   23.186   1.2181   24.794   1.8616   20.143   3.5236   49.543   1.8788   43.876   4.0154 5.666714 4.433164 
1 1 1  -11   29   30 o   37.368   2.4955   14.351   1.0697   14.030   1.5606   15.050   3.4007   37.188   2.0982   37.548   4.5285 -0.3599281 4.990955 
1 1 1  -11   29   31 o   49.509   2.1984   24.747   1.2520   23.611   1.8155   27.270   4.0335   48.273   1.8805   50.744   3.9744 -2.470451 4.396826 
1 1 1  -11   29   32 o   23.673   2.8858   6.1373   0.9298   6.8321   1.7818   5.3791   1.9446   25.471   3.4976   21.875   4.5911 3.596085 5.771629 
1 1 1  -11   29   33 o   10.364   3.3008  -0.5443   1.0036  -0.6420   1.8186  -0.4239   2.2395   9.6931   4.3855   11.035   4.9344 -1.341508 6.601572 
1 1 1  -11   29   34 o   31.162   2.4044   10.438   0.9818   10.890   1.6404   9.7628   2.4453   32.432   2.5291   29.893   4.0901 2.538729 4.808898 
1 1 1  -11   29   35 o   14.705   3.7116   2.3882   0.9881   1.7818   1.9415   3.0167   2.0122   13.438   5.1484   15.973   5.3478 -2.535380 7.423226 
1 1 1  -11   29   36 o   25.178   2.9907   7.2380   1.0275   6.1563   2.0705   8.3036   2.0398   22.831   4.6955   27.525   3.7053 -4.694389 5.981370 
1 1 1  -11   29   37 o   9.2066   3.0166  -0.7988   0.8850  -0.4854   1.4531  -1.2872   2.2641   8.5704   3.8935   9.8428   4.6086 -1.272401 6.033125 
1 1 1  -11   29   38 o   31.190   2.3480   10.587   1.0272   9.6031   1.8739   11.781   2.2733   29.733   3.1513   32.648   3.4815 -2.914885 4.695915 
1 1 1  -11   30    1 o   70.575   2.0867   49.741   2.0547   48.316   3.7202   51.499   4.5896   69.461   2.6779   71.690   3.2010 -2.229401 4.173421 
1 1 1  -11   30    2 o   95.579   2.2189   91.718   2.9842   95.084   5.7201   88.047   6.2392   97.428   2.9355   93.730   3.3283 3.697845 4.437890 
1 1 1  -11   30    3 o  152.784   2.7073  234.077   5.8488  229.598   11.545  238.676   11.855  151.305   3.8150  154.264   3.8424 -2.958893 5.414629 
1 1 1  -11   30    4 o  147.841   2.5264  218.284   5.2628  200.399   9.8703  238.713   11.274  141.387   3.4905  154.294   3.6535 -12.90685 5.052892 
1 1 1  -11   30    5 o  103.938   2.2264  107.988   3.2636  120.465   6.8690   96.694   6.2177  109.645   3.1324   98.231   3.1649 11.41390 4.452886 
1 1 1  -11   30    6 o  145.553   2.6724  212.991   5.4799  224.191   10.660  201.142   11.277  149.524   3.5646  141.581   3.9826 7.943069 5.344868 
1 1 1  -11   30    7 o   25.931   3.1868   6.7400   1.6527   6.7400   1.6527  ?   ?    25.931   3.1868  ?   ?       ?      ? 
1 1 1  -11   30    8 o  157.080   2.5649  247.139   8.0578  247.139   8.0578  ?   ?   157.080   2.5649  ?   ?       ?      ? 
1 1 1  -11   30    9 o  157.132   2.7625  247.400   8.6815  247.400   8.6815  ?   ?   157.132   2.7625  ?   ?       ?      ? 
1 1 1  -11   30   10 o   64.932   2.0557   42.212   2.6696   42.212   2.6696  ?   ?    64.932   2.0557  ?   ?       ?      ? 
1 1 1  -11   30   11 o   94.658   1.3033   86.607   1.4277   98.454   4.6449   81.350   2.0613   99.140   2.3426   90.176   1.1429 8.964516 2.606518 
1 1 1  -11   30   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   30   13 o   65.997   2.0597   43.635   2.7187   43.635   2.7187  ?   ?    65.997   2.0597  ?   ?       ?      ? 
1 1 1  -11   30   14 o   18.303   2.2188   3.5795   0.5122   4.1257   0.8663   2.7894   1.2534   20.289   2.1349   16.316   3.8903 3.973282 4.437547 
1 1 1  -11   30   15 o   51.185   1.2668   25.047   0.8277   21.854   1.2687   31.039   2.3808   46.726   1.3576   55.645   2.1393 -8.919827 2.533699 
1 1 1  -11   30   16 o   90.082   1.4664   78.769   1.6628   72.306   2.5436   90.971   4.8015   84.974   1.4967   95.191   2.5221 -10.21712 2.932734 
1 1 1  -11   30   17 o  111.712   1.6161  125.968   2.3240  128.158   3.7448  122.385   6.1256  113.097   1.6556  110.326   2.7761 2.770317 3.232284 
1 1 1  -11   30   18 o   19.179   2.7489   4.2224   0.6336   5.2101   0.9769   2.3992   1.8033   22.785   2.1437   15.573   5.0626 7.212630 5.497731 
1 1 1  -11   30   19 o   47.115   1.5304   22.761   0.9519   24.693   1.6189   20.005   2.3101   49.634   1.6309   44.595   2.5901 5.038296 3.060793 
1 1 1  -11   30   20 o   52.154   1.4833   26.016   0.9244   23.528   1.3517   31.399   2.9245   48.460   1.3946   55.848   2.6183 -7.387962 2.966563 
1 1 1  -11   30   21 o  113.348   1.7180  130.521   2.5906  135.533   4.3745  123.242   6.3529  116.189   1.8825  110.506   2.8745 5.683159 3.436028 
1 1 1  -11   30   22 o   70.771   1.5640   51.675   1.4536   56.906   2.4730   44.215   3.5267   75.318   1.6417   66.223   2.6627 9.095062 3.128099 
1 1 1  -11   30   23 o   31.220   2.0510   9.7134   0.8148   9.3143   1.2749   10.420   2.2579   30.429   2.0948   32.012   3.5267 -1.582817 4.101939 
1 1 1  -11   30   24 o   48.134   1.9369   24.173   1.1571   26.161   1.8463   20.834   3.0996   51.022   1.8093   45.247   3.4253 5.775738 3.873761 
1 1 1  -11   30   25 o   17.518   3.5163   2.9196   0.8148   1.8401   1.2073   5.1610   2.5068   13.343   4.1160   21.694   5.7023 -8.350706 7.032666 
1 1 1  -11   30   26 o   15.709   3.5041   2.4004   0.9404   3.5174   1.4838   0.4669   2.5682   18.085   4.1824   13.332   5.6233 4.752325 7.008128 
1 1 1  -11   30   27 o   26.167   2.8662   6.6128   0.9492   5.2869   1.4254   9.2559   2.8416   22.724   3.1363   29.610   4.7984 -6.885498 5.732432 
1 1 1  -11   30   28 o   25.703   3.3164   7.0923   0.8545   7.0502   1.1766   7.2038   3.1212   26.368   2.2310   25.038   6.2464 1.330124 6.632885 
1 1 1  -11   30   29 f   18.775   3.8015   3.3725   0.8586   2.3071   1.1858   6.1686   3.1119   14.586   3.9625   22.965   6.4889 -8.379138 7.603085 
1 1 1  -11   30   30 o   74.062   1.8458   55.339   1.7437   52.995   2.7371   59.452   4.8046   72.344   1.8918   75.779   3.1701 -3.434799 3.691681 
1 1 1  -11   30   31 f   37.196   2.5588   13.978   1.2079   12.322   1.8524   17.080   3.4714   34.595   2.6773   39.797   4.3613 -5.202160 5.117532 
1 1 1  -11   30   32 o   16.536   4.2475   2.7581   1.1507   1.7172   1.7449   4.7739   3.3792   13.319   4.9348   19.753   6.9146 -6.433856 8.494947 
1 1 1  -11   30   33 o   23.690   4.2486   6.6777   1.3188   6.3345   2.0367   7.3083   3.7417   23.746   4.4529   23.634   7.2371 0.1121902 8.497280 
1 1 1  -11   30   34 o   12.016   2.9607   0.6175   0.7869   3.1979   1.6343  -1.7787   1.5176   16.539   4.7118   7.4937   3.5862 9.045261 5.921308 
1 1 1  -11   30   35 o   10.743   3.4098  -0.2878   1.0819  -0.6298   2.1320   0.0645   2.1965   10.284   4.6837   11.202   4.9568 -0.9178352 6.819558 
1 1 1  -11   30   36 o   14.833   3.3394   2.4011   0.9095   4.0182   1.6835   0.5007   1.9784   18.383   4.5884   11.283   4.8532 7.099328 6.678792 
1 1 1  -11   30   37 o   28.575   2.9924   9.6079   1.0376   10.472   1.7050   8.2637   2.6511   31.449   2.7107   25.702   5.3357 5.746660 5.984781 
1 1 1  -11   31    1 o   91.143   2.0840   82.426   2.6594   94.144   5.9658   73.000   4.7985   96.923   3.0776   85.363   2.8106 11.56014 4.167900 
1 1 1  -11   31    2 o   63.909   2.1434   40.940   1.9350   41.309   3.7786   40.553   3.9659   64.208   2.9424   63.610   3.1174 0.5977821 4.286712 
1 1 1  -11   31    3 o  111.416   2.3751  124.339   3.7308  140.025   7.7599  109.815   7.1854  118.183   3.2830  104.648   3.4331 13.53482 4.750180 
1 1 1  -11   31    4 o   63.719   2.1015   40.579   1.8885   43.370   4.0059   38.090   3.5727   65.783   3.0448   61.655   2.8974 4.128365 4.203006 
1 1 1  -11   31    5 o  255.178   4.0280  657.828   14.471  687.200   27.937  626.263   30.023  261.222   5.3473  249.135   6.0254 12.08662 8.055996 
1 1 1  -11   31    6 o   70.684   2.0596   49.744   2.0462   56.024   4.4759   44.455   3.7693   74.763   2.9934   66.606   2.8296 8.157051 4.119116 
1 1 1  -11   31    7 o  161.862   2.6789  262.505   8.6722  262.505   8.6722  ?   ?   161.862   2.6789  ?   ?       ?      ? 
1 1 1  -11   31    8 o  140.577   2.5994  198.003   7.3083  198.003   7.3083  ?   ?   140.577   2.5994  ?   ?       ?      ? 
1 1 1  -11   31    9 o   54.200   2.0489   29.414   2.2211   29.414   2.2211  ?   ?    54.200   2.0489  ?   ?       ?      ? 
1 1 1  -11   31   10 o  107.076   2.3081  114.862   4.9428  114.862   4.9428  ?   ?   107.076   2.3081  ?   ?       ?      ? 
1 1 1  -11   31   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   31   12 o   56.874   1.0744   32.251   0.7990   32.953   2.0828   31.814   1.2964   57.362   1.8155   56.386   1.1496 0.9751320 2.148851 
1 1 1  -11   31   13 o   39.976   1.1463   15.276   0.6171   11.993   0.9984   20.589   1.6159   34.613   1.4422   45.338   1.7820 -10.72548 2.292510 
1 1 1  -11   31   14 o  114.226   1.5906  131.240   2.3638  132.569   3.8431  129.116   6.1409  115.050   1.6702  113.401   2.7076 1.649368 3.181292 
1 1 1  -11   31   15 o   47.737   1.3257   23.365   0.8249   25.273   1.3793   20.527   2.0521   50.242   1.3727   45.232   2.2684 5.010269 2.651414 
1 1 1  -11   31   16 f   32.058   1.5803   10.536   0.6678   11.434   1.1336   9.2498   1.6251   33.780   1.6779   30.336   2.6785 3.444408 3.160626 
1 1 1  -11   31   17 f   50.669   1.3994   25.155   0.9376   23.028   1.5114   28.631   2.4699   47.941   1.5763   53.397   2.3128 -5.456131 2.798874 
1 1 1  -11   31   18 o   87.701   1.5585   77.450   1.7845   78.155   2.9123   76.336   4.6080   88.300   1.6491   87.103   2.6451 1.196510 3.117080 
1 1 1  -11   31   19 o   24.348   2.0976   6.0953   0.6991   7.0011   1.2964   5.0350   1.5176   26.382   2.4569   22.314   3.4005 4.068384 4.195181 
1 1 1  -11   31   20 o   8.7040   2.6623  -0.2441   0.6013   0.3502   0.9677  -1.2196   1.5882   8.8086   3.5552   8.5994   3.9639 0.2091627 5.324625 
1 1 1  -11   31   21 o   25.231   2.2338   6.5439   0.7066   6.8291   1.1213   6.0580   1.9108   26.063   2.1511   24.399   3.9157 1.664089 4.467599 
1 1 1  -11   31   22 o   43.764   1.8296   19.259   1.0057   19.096   1.5698   19.550   2.7986   43.605   1.8000   43.923   3.1858 -0.3174896 3.659132 
1 1 1  -11   31   23 o   13.297   3.1470   1.5432   0.7481   2.4054   1.2042   0.1290   1.9753   15.062   3.9491   11.532   4.9010 3.529617 6.294049 
1 1 1  -11   31   24 o   25.318   2.6831   6.1042   0.8819   4.6479   1.3517   8.8381   2.5375   21.376   3.1616   29.260   4.3360 -7.883961 5.366285 
1 1 1  -11   31   25 o   41.719   1.9298   18.369   1.0150   20.564   1.6681   14.958   2.5928   45.195   1.8454   38.243   3.3899 6.952805 3.859652 
1 1 1  -11   31   26 o   22.246   3.3535   4.7755   0.8981   3.2963   1.3087   8.0118   2.8631   17.533   3.8373   26.958   5.5007 -9.424883 6.706902 
1 1 1  -11   31   27 o   27.903   2.8825   8.1651   0.9572   7.9780   1.4684   8.5156   2.7494   27.980   2.6240   27.826   5.1331 0.1540375 5.764906 
1 1 1  -11   31   28 o   36.811   2.2299   13.965   1.0029   14.008   1.5391   13.885   2.8785   37.192   2.0691   36.429   3.9507 0.7629166 4.459761 
1 1 1  -11   31   29 o   36.685   2.4271   13.725   1.1040   13.077   1.6896   14.945   3.1857   35.830   2.3578   37.540   4.2431 -1.710144 4.854166 
1 1 1  -11   31   30 o   66.550   1.9147   44.095   1.5714   40.768   2.3716   50.627   4.6571   63.426   1.8696   69.674   3.3421 -6.248081 3.829471 
1 1 1  -11   31   31 o   41.190   2.4397   16.300   1.2253   12.958   1.7818   23.657   3.9229   35.509   2.5089   46.870   4.1849 -11.36066 4.879327 
1 1 1  -11   31   32 o   24.163   3.4451   6.5378   1.0673   6.3437   1.7172   6.8567   2.8201   24.482   3.5072   23.844   5.9308 0.6375751 6.890201 
1 1 1  -11   31   33 o   46.959   1.9365   23.092   1.1388   23.436   1.7940   22.493   3.1181   47.944   1.8710   45.973   3.3912 1.971386 3.873077 
1 1 1  -11   31   34 o   14.628   3.8122   1.3515   1.2735   3.6803   1.9108  -3.3024   3.8185   17.502   5.1303   11.754   5.6402 5.748618 7.624412 
1 1 1  -11   31   35 o   14.702   4.2047   2.0545   1.2532   2.2671   1.8401   1.6005   3.9291   14.172   5.0882   15.232   6.6952 -1.060341 8.409312 
1 1 1  -11   31   36 o   17.953   3.2641   3.9784   0.8909   5.0135   1.4715   2.3900   2.2579   21.420   3.4349   14.486   5.5514 6.934143 6.528150 
1 1 1  -11   31   37 o   12.615   3.4896   1.2724   1.0022   2.5774   1.7541  -0.4669   2.3378   14.543   4.9922   10.686   4.8771 3.856810 6.979135 
1 1 1  -11   32    1 o  131.936   2.5037  174.405   4.6509  201.022   9.7567  150.159   8.8873  141.553   3.4463  122.319   3.6328 19.23371 5.007448 
1 1 1  -11   32    2 o   21.127   4.0966   4.3629   1.2057   2.9891   1.9446   6.6048   3.1734   17.178   5.2087   25.076   6.3244 -7.897945 8.193203 
1 1 1  -11   32    3 f   19.408   4.0888   3.2809   1.4060  -0.0276   2.7802   6.6662   2.8447   13.608   5.7997   25.208   5.7651 -11.59938 8.177583 
1 1 1  -11   32    4 o  140.245   2.6862  197.324   5.3231  209.160   10.964  186.154   10.346  144.329   3.7982  136.160   3.7994 8.168945 5.372335 
1 1 1  -11   32    5 o   10.596   3.6104  -5.0265   1.6136  -6.1163   3.2963  -3.9813   3.1611   10.150   4.9532   11.043   5.2543 -0.8930407 7.220891 
1 1 1  -11   32    6 o  119.588   2.6731  144.214   4.4830  152.672   8.5371  134.861   9.4402  123.337   3.4609  115.838   4.0748 7.498520 5.346152 
1 1 1  -11   32    7 o  135.062   2.5975  182.815   7.0164  182.815   7.0164  ?   ?   135.062   2.5975  ?   ?       ?      ? 
1 1 1  -11   32    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   32    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   32   10 f   79.890   2.1130   63.953   3.3761   63.953   3.3761  ?   ?    79.890   2.1130  ?   ?       ?      ? 
1 1 1  -11   32   11 o   88.490   1.9614   78.453   3.4714   78.453   3.4714  ?   ?    88.490   1.9614  ?   ?       ?      ? 
1 1 1  -11   32   12 o   49.993   1.2607   23.995   0.6308   27.322   2.4637   22.850   0.8479   52.195   2.3602   47.791   0.8871 4.403290 2.521345 
1 1 1  -11   32   13 o   21.462   2.1876   4.4678   0.6211   6.8137   1.5882   2.9614   1.0199   26.032   3.0505   16.892   3.1364 9.140631 4.375186 
1 1 1  -11   32   14 o   72.084   1.2883   52.526   1.2153   54.110   2.0029   50.083   3.0904   73.513   1.3623   70.655   2.1870 2.858665 2.576587 
1 1 1  -11   32   15 o   16.685   2.5007   2.9011   0.5432   3.0505   0.8847   2.6634   1.4070   17.425   2.5387   15.946   4.3093 1.479506 5.001473 
1 1 1  -11   32   16 o   21.100   2.2997   4.7095   0.5807   5.0811   0.9216   4.0765   1.5698   22.504   2.0477   19.696   4.1185 2.807781 4.599470 
1 1 1  -11   32   17 o  119.434   1.7770  143.579   2.6941  143.963   4.2609  142.919   7.3267  119.817   1.7781  119.050   3.0771 0.7665329 3.553923 
1 1 1  -11   32   18 o   40.130   1.6699   15.938   0.8927   14.954   1.4623   17.480   2.2917   38.604   1.8939   41.656   2.7508 -3.051945 3.339733 
1 1 1  -11   32   19 o  107.957   1.7953  116.929   2.3767  115.913   3.6342  118.849   6.8690  107.494   1.6904  108.421   3.1677 -0.9272690 3.590548 
1 1 1  -11   32   20 o   52.190   1.5088   27.573   1.0514   28.401   1.7787   26.376   2.5713   53.207   1.6715   51.173   2.5123 2.034042 3.017540 
1 1 1  -11   32   21 o   43.291   1.6393   18.362   0.8601   17.301   1.2841   20.515   2.6051   41.531   1.5459   45.051   2.8912 -3.519814 3.278597 
1 1 1  -11   32   22 o   59.647   1.6051   36.994   1.2141   40.526   1.9845   31.430   3.1273   63.548   1.5614   55.746   2.8050 7.802155 3.210276 
1 1 1  -11   32   23 o   49.046   1.5702   24.304   0.9746   24.453   1.5391   24.048   2.6573   49.351   1.5593   48.740   2.7260 0.6108284 3.140426 
1 1 1  -11   32   24 o   32.969   2.1156   11.035   0.9062   10.967   1.4653   11.145   2.3747   32.961   2.2228   32.978   3.6004 -0.1675797E-01 4.231294 
1 1 1  -11   32   25 o   33.508   2.4627   11.718   0.9190   12.024   1.3363   11.044   2.9430   34.529   1.9350   32.487   4.5295 2.042404 4.925484 
1 1 1  -11   32   26 o   13.621   3.7474   1.2828   0.9331   0.5745   1.4285   2.6173   2.6911   10.625   4.3067   16.616   6.1339 -5.990807 7.494853 
1 1 1  -11   32   27 o   34.247   2.3761   11.691   1.0514   10.432   1.6435   13.925   2.9184   32.000   2.5680   36.494   3.9985 -4.493948 4.752121 
1 1 1  -11   32   28 o   10.549   3.3504  -0.4984   0.7163  -1.2503   0.9646   1.6712   2.7832   5.9992   2.8682   15.099   6.0560 -9.099304 6.700855 
1 1 1  -11   32   29 o   41.138   2.5047   16.866   1.2181   15.277   1.7756   20.337   3.8799   38.719   2.2930   43.557   4.4538 -4.838673 5.009419 
1 1 1  -11   32   30 o   37.632   2.5041   14.283   1.1294   12.988   1.6650   17.013   3.5113   35.630   2.3365   39.634   4.4297 -4.003597 5.008130 
1 1 1  -11   32   31 o   33.796   3.4996   13.126   1.3363   13.824   2.0459   11.812   3.8523   36.499   2.8028   31.094   6.4136 5.404764 6.999269 
1 1 1  -11   32   32 o   26.147   3.8327   9.1059   1.2543   11.643   1.9077   4.2363   3.6618   33.440   2.8524   18.855   7.1149 14.58572 7.665414 
1 1 1  -11   32   33 o   19.963   4.5350   4.8440   1.2922   4.3592   1.8647   5.9382   4.2086   19.221   4.8481   20.706   7.6655 -1.484619 9.069945 
1 1 1  -11   32   34 o   27.153   4.2006   9.6447   1.3424   10.257   1.9599   8.3128   4.2609   30.958   3.1655   23.349   7.7820 7.608532 8.401172 
1 1 1  -11   32   35 o   11.127   3.7230  -0.6656   0.8611  -1.6466   1.1121   2.7003   3.8154   6.0955   2.9507   16.157   6.8363 -10.06195 7.445957 
1 1 1  -11   32   36 o   13.222   3.8102   1.0617   0.8539  -0.3103   1.1581   4.9121   3.2502   7.8565   3.5299   18.587   6.7535 -10.73032 7.620387 
1 1 1  -11   33    1 o   54.545   3.2310   30.002   2.4851   32.975   5.0135   27.080   4.9275   57.244   4.3791   51.846   4.7520 5.397503 6.462035 
1 1 1  -11   33    2 o  125.546   2.8975  158.679   5.1356  166.229   10.144  150.936   10.402  128.600   3.9439  122.493   4.2459 6.107742 5.794989 
1 1 1  -11   33    3 o   71.602   2.9547   51.448   2.9850   56.580   6.2761   46.793   5.6924   74.999   4.1841   68.206   4.1730 6.793510 5.909355 
1 1 1  -11   33    4 o   55.789   3.0578   31.203   2.4035   35.174   5.1302   27.703   4.5220   59.114   4.3393   52.464   4.3096 6.649937 6.115700 
1 1 1  -11   33    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   33    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   33    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   33    8 o  140.731   2.6337  198.688   7.4127  198.688   7.4127  ?   ?   140.731   2.6337  ?   ?       ?      ? 
1 1 1  -11   33    9 f   35.618   2.6565   12.730   1.8924   12.730   1.8924  ?   ?    35.618   2.6565  ?   ?       ?      ? 
1 1 1  -11   33   10 o   57.205   1.8285   32.781   2.0920   32.781   2.0920  ?   ?    57.205   1.8285  ?   ?       ?      ? 
1 1 1  -11   33   11 o  112.548   2.1522  126.999   4.8445  126.999   4.8445  ?   ?   112.548   2.1522  ?   ?       ?      ? 
1 1 1  -11   33   12 o   80.388   2.0082   64.788   3.2287   64.788   3.2287  ?   ?    80.388   2.0082  ?   ?       ?      ? 
1 1 1  -11   33   13 o   23.616   1.8684   4.7935   0.4923   8.0026   1.8586   3.6372   0.6697   28.181   3.2975   19.051   1.7577 9.130152 3.736727 
1 1 1  -11   33   14 o   28.054   1.4199   7.9047   0.5175   7.9411   0.8387   7.8459   1.3517   28.157   1.4893   27.950   2.4180 0.2067471 2.839838 
1 1 1  -11   33   15 o   41.489   1.2717   16.778   0.6953   15.127   1.1121   19.535   1.8555   38.860   1.4309   44.118   2.1029 -5.257931 2.543500 
1 1 1  -11   33   16 o   24.970   1.9942   6.6474   0.6126   7.6708   0.9984   5.0227   1.5852   27.656   1.8051   22.285   3.5565 5.370689 3.988387 
1 1 1  -11   33   17 o   18.995   2.2825   3.5563   0.5651   2.9645   0.9093   4.5281   1.4930   17.158   2.6498   20.831   3.7174 -3.672655 4.565094 
1 1 1  -11   33   18 o   19.899   2.7556   4.0040   0.6655   3.7693   1.0076   4.4605   1.9599   19.342   2.6047   20.455   4.8568 -1.113214 5.511160 
1 1 1  -11   33   19 o   65.793   1.5548   44.212   1.3153   46.384   2.1412   40.753   3.4099   68.009   1.5742   63.577   2.6817 4.432514 3.109613 
1 1 1  -11   33   20 o   25.041   2.4119   6.0202   0.7654   5.1333   1.1612   7.7353   2.2456   22.561   2.5735   27.521   4.0799 -4.959309 4.823721 
1 1 1  -11   33   21 o   30.666   2.4879   10.151   0.8795   11.330   1.3486   7.9411   2.5283   33.562   2.0091   27.770   4.5521 5.792145 4.975759 
1 1 1  -11   33   22 o   41.707   2.0017   17.861   1.0129   18.410   1.5575   16.838   2.8969   42.794   1.8198   40.620   3.5658 2.173454 4.003355 
1 1 1  -11   33   23 o   34.531   2.0725   11.122   0.9055   8.5709   1.3517   16.300   2.7433   29.129   2.3201   39.933   3.4348 -10.80409 4.145030 
1 1 1  -11   33   24 o   39.127   1.9822   15.550   1.0176   15.468   1.6650   15.679   2.6173   39.135   2.1273   39.120   3.3453 0.1501083E-01 3.964371 
1 1 1  -11   33   25 o   15.992   3.9160   2.3443   0.8643   2.0736   1.1766   3.0935   3.2563   13.944   4.0061   18.040   6.7299 -4.096442 7.831999 
1 1 1  -11   33   26 o   12.164   3.5429   0.6485   0.9371   1.1274   1.4531  -0.2212   2.6388   11.812   4.4746   12.516   5.4942 -0.7043352 7.085801 
1 1 1  -11   33   27 o   14.141   4.0836   1.2874   1.0665   1.2134   1.5022   1.4684   3.6772   12.065   4.5559   16.216   6.7783 -4.150666 8.167113 
1 1 1  -11   33   28 o   58.315   1.9527   36.547   1.4333   41.924   2.3839   28.441   3.5942   64.365   1.8518   52.265   3.4385 12.10034 3.905427 
1 1 1  -11   33   29 o   23.408   3.6534   6.4963   1.0410   7.2745   1.5544   4.9183   3.1519   26.516   2.9311   20.299   6.6931 6.217760 7.306738 
1 1 1  -11   33   30 o   50.942   2.0524   26.022   1.2978   23.805   1.9661   30.327   3.8185   48.339   2.0337   53.546   3.5656 -5.207581 4.104789 
1 1 1  -11   33   31 o   18.316   4.5435   3.3459   1.1286   2.0982   1.5329   6.8291   4.2793   13.944   4.6677   22.689   7.7966 -8.745452 9.087040 
1 1 1  -11   33   32 o   34.869   3.4846   14.079   1.3239   14.524   1.9722   13.170   4.0274   37.373   2.6386   32.365   6.4505 5.007561 6.969275 
1 1 1  -11   33   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   33   34 o   14.156   3.9332   1.3645   1.2790   3.0013   1.8985  -2.0152   3.9199   15.797   5.1945   12.515   5.9074 3.282036 7.866396 
1 1 1  -11   33   35 o   20.217   3.6146   5.4179   1.0260   6.5403   1.4408   2.6419   3.5635   24.762   2.9093   15.673   6.6179 9.088387 7.229140 
1 1 1  -11   33   36 o   16.290   4.2742   3.2783   1.1782   3.1396   1.6497   3.6250   4.1226   15.924   4.7913   16.656   7.0794 -0.7317820 8.548347 
1 1 1  -11   34    1 o   88.667   2.0921   78.631   2.6103   91.312   5.5665   67.433   4.9152   95.378   2.9181   81.955   2.9987 13.42290 4.184192 
1 1 1  -11   34    2 o   94.117   2.3137   88.794   3.0689  100.688   6.4604   78.032   5.8460  100.113   3.2266   88.121   3.3170 11.99160 4.627466 
1 1 1  -11   34    3 o   24.779   4.0662   6.5251   1.4216   8.5217   2.8385   4.5220   2.8477   28.592   5.1519   20.967   6.2925 7.625580 8.132487 
1 1 1  -11   34    4 o   63.333   2.2997   40.135   2.0518   36.437   3.8431   44.372   4.4022   60.222   3.1908   66.444   3.3127 -6.222504 4.599438 
1 1 1  -11   34    5 o   23.695   4.0168   5.9269   1.3290   5.8399   2.7402   6.0088   2.5805   23.515   5.8446   23.876   5.5116 -0.3608341 8.033511 
1 1 1  -11   34    6 o   36.344   2.1892   13.240   1.5913   13.240   1.5913  ?   ?    36.344   2.1892  ?   ?       ?      ? 
1 1 1  -11   34    7 o   31.681   2.8848   10.079   1.8278   10.079   1.8278  ?   ?    31.681   2.8848  ?   ?       ?      ? 
1 1 1  -11   34    8 o   16.189   4.8073   2.6880   1.6681   2.6880   1.6681  ?   ?    16.189   4.8073  ?   ?       ?      ? 
1 1 1  -11   34    9 o   68.166   1.7463   46.547   2.3808   46.547   2.3808  ?   ?    68.166   1.7463  ?   ?       ?      ? 
1 1 1  -11   34   10 o   68.129   1.9885   46.532   2.7095   46.532   2.7095  ?   ?    68.129   1.9885  ?   ?       ?      ? 
1 1 1  -11   34   11 o   91.751   2.1361   84.449   3.9199   84.449   3.9199  ?   ?    91.751   2.1361  ?   ?       ?      ? 
1 1 1  -11   34   12 o   54.309   2.1382   29.593   2.3224   29.593   2.3224  ?   ?    54.309   2.1382  ?   ?       ?      ? 
1 1 1  -11   34   13 o   38.607   1.1598   14.265   0.5245   16.917   1.6988   13.081   0.7588   41.063   2.0686   36.152   1.0494 4.911110 2.319543 
1 1 1  -11   34   14 o   43.331   1.1639   18.754   0.6724   18.493   1.1182   19.148   1.6865   42.973   1.3011   43.688   1.9302 -0.7156296 2.327733 
1 1 1  -11   34   15 f   36.543   1.2950   12.870   0.6190   11.191   0.9738   15.799   1.6988   33.421   1.4569   39.665   2.1415 -6.243851 2.590083 
1 1 1  -11   34   16 o   52.118   1.3897   27.798   0.9805   30.834   1.7480   23.919   2.2333   55.458   1.5759   48.777   2.2893 6.680969 2.779303 
1 1 1  -11   34   17 o   57.200   1.4695   33.205   1.0905   34.293   1.7818   31.488   2.8109   58.484   1.5233   55.916   2.5135 2.567581 2.939037 
1 1 1  -11   34   18 o   36.653   1.7620   13.877   0.8290   15.007   1.3640   12.125   2.1135   38.670   1.7636   34.637   3.0510 4.032848 3.524060 
1 1 1  -11   34   19 o   51.437   1.6340   26.199   1.0219   25.255   1.5391   28.066   3.0413   50.178   1.5336   52.695   2.8857 -2.517120 3.267913 
1 1 1  -11   34   20 o   23.340   2.6901   4.8898   0.7677   3.0167   1.1121   9.0655   2.4791   16.939   3.4023   29.741   4.1678 -12.80177 5.380137 
1 1 1  -11   34   21 o   13.505   3.3772   1.1875   0.7340   0.0645   1.0752   3.6035   2.3132   8.5609   3.6260   18.449   5.6987 -9.888329 6.754467 
1 1 1  -11   34   22 o   22.327   2.6085   4.9500   0.7085   4.3530   1.0721   6.1133   2.0890   20.736   2.5852   23.918   4.5314 -3.182327 5.217026 
1 1 1  -11   34   23 o   38.547   1.9029   14.832   0.9358   14.113   1.4653   16.103   2.5897   37.414   1.9583   39.680   3.2632 -2.266209 3.805706 
1 1 1  -11   34   24 o   33.654   2.1530   11.495   0.9019   11.287   1.3947   11.876   2.5528   33.421   2.0866   33.888   3.7666 -0.4670563 4.305946 
1 1 1  -11   34   25 o   20.644   3.3638   4.7090   0.8740   5.0442   1.3240   4.0581   2.5713   22.184   2.9842   19.104   6.0295 3.079895 6.727600 
1 1 1  -11   34   26 o   15.013   3.5048   2.1390   0.9350   3.2102   1.4623   0.2396   2.5928   17.123   4.2778   12.903   5.5529 4.219963 7.009587 
1 1 1  -11   34   27 o   21.977   3.7631   5.0524   0.9598   4.5558   1.3455   6.2884   3.3485   20.983   3.2063   22.971   6.8090 -1.988348 7.526171 
1 1 1  -11   34   28 o   16.519   3.8685   2.8281   0.9251   2.6634   1.3302   3.2041   3.0382   15.533   4.1866   17.505   6.5064 -1.971891 7.736994 
1 1 1  -11   34   29 o   28.607   3.6135   9.0753   1.0304   8.8934   1.4193   9.5570   3.7601   29.452   2.4095   27.762   6.8136 1.689837 7.227071 
1 1 1  -11   34   30 o   18.000   4.0124   3.6710   1.1244   4.3039   1.6312   2.2671   3.6188   19.576   4.2841   16.424   6.7857 3.151590 8.024874 
1 1 1  -11   34   31 o   37.586   2.9862   15.816   1.2961   16.647   1.9630   14.202   3.8154   40.164   2.4437   35.007   5.4495 5.157433 5.972352 
1 1 1  -11   34   32 f   32.197   3.4386   11.999   1.2467   12.260   1.8862   11.489   3.6772   34.237   2.7546   30.157   6.3015 4.079424 6.877273 
1 1 1  -11   34   33 o   11.012   3.6694  -1.0135   1.0947  -2.0951   1.5759   1.4469   3.5850   7.3401   3.5461   14.684   6.4251 -7.343908 7.338759 
1 1 1  -11   34   34 o   15.879   4.0333   2.8547   1.1570   3.4744   1.6742   1.4684   3.7448   16.957   4.7492   14.800   6.5203 2.157506 8.066615 
1 1 1  -11   34   35 o   10.585   3.3791  -0.3345   1.0190   0.5683   1.5114  -2.2026   3.1273   10.290   4.3257   10.879   5.1925 -0.5892677 6.758229 
1 1 1  -11   35    1 o   23.772   3.1766   5.9921   1.0275   8.3896   2.0736   3.6372   2.0367   28.869   3.5914   18.676   5.2407 10.19274 6.353226 
1 1 1  -11   35    2 f   60.958   2.3867   36.868   1.9732   40.477   4.8691   34.409   3.3178   63.379   3.8413   58.538   2.8339 4.841347 4.773480 
1 1 1  -11   35    3 o  103.663   2.6644  106.692   3.8540  132.805   8.7706   86.222   6.8751  114.803   3.8198   92.522   3.7154 22.28166 5.328716 
1 1 1  -11   35    4 o  121.013   2.8274  146.756   4.8098  164.699   10.509  131.614   8.8689  127.761   4.1129  114.266   3.8808 13.49529 5.654771 
1 1 1  -11   35    5 o   59.112   2.2567   35.377   1.8682   40.271   3.6864   30.348   3.7878   63.313   2.9113   54.911   3.4490 8.401829 4.513453 
1 1 1  -11   35    6 o  117.101   2.4529  137.598   5.7446  137.598   5.7446  ?   ?   117.101   2.4529  ?   ?       ?      ? 
1 1 1  -11   35    7 o   67.940   2.2201   46.298   3.0167   46.298   3.0167  ?   ?    67.940   2.2201  ?   ?       ?      ? 
1 1 1  -11   35    8 o  129.546   2.4093  168.468   6.2423  168.468   6.2423  ?   ?   129.546   2.4093  ?   ?       ?      ? 
1 1 1  -11   35    9 o   56.763   1.7941   32.293   2.0367   32.293   2.0367  ?   ?    56.763   1.7941  ?   ?       ?      ? 
1 1 1  -11   35   10 o   73.022   2.0677   53.487   3.0198   53.487   3.0198  ?   ?    73.022   2.0677  ?   ?       ?      ? 
1 1 1  -11   35   11 f   50.217   2.0494   25.298   2.0582   25.298   2.0582  ?   ?    50.217   2.0494  ?   ?       ?      ? 
1 1 1  -11   35   12 o   26.341   3.1314   6.9949   1.6497   6.9949   1.6497  ?   ?    26.341   3.1314  ?   ?       ?      ? 
1 1 1  -11   35   13 o   76.119   2.3347   58.224   3.5543   58.224   3.5543  ?   ?    76.119   2.3347  ?   ?       ?      ? 
1 1 1  -11   35   14 o   58.343   1.4293   34.380   1.1671   31.205   2.4484   37.273   2.2303   55.733   2.1965   60.954   1.8295 -5.220467 2.858615 
1 1 1  -11   35   15 o   21.674   1.7739   4.6411   0.4792   4.4298   0.7342   5.0381   1.3793   21.013   1.7470   22.334   3.0880 -1.320490 3.547889 
1 1 1  -11   35   16 o   24.937   2.2535   6.7616   0.6568   7.7660   1.0568   5.1118   1.7357   27.811   1.8999   22.064   4.0869 5.746674 4.506915 
1 1 1  -11   35   17 f   26.743   2.0742   6.8126   0.7047   5.7446   1.0691   8.8781   2.0675   23.899   2.2366   29.588   3.4938 -5.688828 4.148372 
1 1 1  -11   35   18 o   33.184   1.6859   10.559   0.7087   9.1914   1.0783   13.182   2.0675   30.254   1.7820   36.114   2.8624 -5.859125 3.371803 
1 1 1  -11   35   19 o   20.742   2.8954   4.3318   0.7451   3.9107   1.1428   5.1210   2.1412   19.656   2.9069   21.827   5.0084 -2.171209 5.790846 
1 1 1  -11   35   20 o   39.758   1.6657   16.840   0.8312   19.701   1.3885   12.574   2.0705   44.299   1.5672   35.218   2.9396 9.081177 3.331302 
1 1 1  -11   35   21 o   33.687   2.1950   11.793   0.8522   12.248   1.2687   10.863   2.5958   34.891   1.8182   32.482   3.9958 2.408302 4.389959 
1 1 1  -11   35   22 o   28.596   2.8519   8.7051   0.8876   8.9487   1.3025   8.1838   2.7863   29.765   2.1880   27.427   5.2675 2.338257 5.703845 
1 1 1  -11   35   23 o   38.949   2.1434   15.899   1.0511   17.074   1.6957   13.984   2.7648   41.114   2.0622   36.784   3.7582 4.330238 4.286804 
1 1 1  -11   35   24 o   21.705   3.1838   5.3046   0.8416   5.9167   1.2964   4.1718   2.3992   24.083   2.6915   19.327   5.7708 4.755785 6.367573 
1 1 1  -11   35   25 o   11.129   3.2286   0.0788   0.8824   1.3701   1.3978  -2.1320   2.3931   12.244   4.4308   10.013   4.6973 2.230988 6.457286 
1 1 1  -11   35   26 o   41.541   2.4234   17.796   1.2410   17.489   1.9077   18.367   3.5512   41.458   2.3008   41.623   4.2659 -0.1648102 4.846804 
1 1 1  -11   35   27 f   25.221   3.5270   7.0441   1.0014   7.0441   1.4561   7.0441   3.2072   26.170   2.7820   24.272   6.4822 1.898460 7.053994 
1 1 1  -11   35   28 o   19.808   4.4414   3.9310   1.0617   2.7648   1.4193   7.3943   4.2148   15.739   4.3612   23.877   7.7384 -8.138603 8.882783 
1 1 1  -11   35   29 o   18.147   3.8214   3.7865   1.1099   4.8722   1.6558   1.5790   3.3669   20.958   4.0964   15.337   6.4522 5.621220 7.642728 
1 1 1  -11   35   30 o   20.508   3.8068   5.0898   1.2186   6.7553   1.8309   1.7756   3.6434   25.180   3.6356   15.836   6.6894 9.344172 7.613525 
1 1 1  -11   35   31 o   24.197   4.0577   6.9424   1.2170   6.5802   1.8002   7.6984   3.7571   24.702   3.6438   23.692   7.2513 1.010220 8.115350 
1 1 1  -11   35   32 o   16.043   4.3445   2.8728   1.2740   2.7095   1.9261   3.1918   3.7632   15.210   5.2303   16.876   6.9386 -1.666178 8.689079 
1 1 1  -11   35   33 o   13.591   4.2152   0.8185   1.1812  -0.4639   1.6497   4.0520   4.1595   9.2478   4.1808   17.933   7.3207 -8.685569 8.430414 
1 1 1  -11   35   34 o   26.910   4.4159   9.0692   1.3364   8.1193   1.8616   11.486   4.7370   27.265   3.4140   26.554   8.1453 0.7104473 8.831865 
1 1 1  -11   35   35 o   17.543   3.8864   3.8109   1.2508   5.2900   1.7234  -0.1044   4.5619   21.157   4.2224   13.930   6.5259 7.226534 7.772805 
1 1 1  -11   36    1 o   66.179   2.5580   43.776   2.3752   51.342   5.2500   37.524   4.3377   71.346   3.6793   61.012   3.5548 10.33441 5.115983 
1 1 1  -11   36    2 o   44.635   2.7138   20.108   1.7059   22.969   3.5359   17.440   3.2963   47.717   3.7050   41.552   3.9664 6.164932 5.427669 
1 1 1  -11   36    3 o   14.700   4.0640   1.3669   1.2085   1.3978   2.7341   1.3425   2.1658   15.328   6.0519   14.071   5.4259 1.257073 8.128066 
1 1 1  -11   36    4 o  114.317   3.0795  131.880   4.9343  138.347   10.841  126.477   9.0562  116.784   4.6415  111.851   4.0483 4.932259 6.158970 
1 1 1  -11   36    5 o   32.748   3.5864   11.178   1.5935   12.561   3.0505   9.6645   3.3362   35.215   4.3312   30.281   5.7175 4.934637 7.172817 
1 1 1  -11   36    6 o   33.353   2.4961   11.173   1.6650   11.173   1.6650  ?   ?    33.353   2.4961  ?   ?       ?      ? 
1 1 1  -11   36    7 o   48.630   2.3215   23.740   2.2579   23.740   2.2579  ?   ?    48.630   2.3215  ?   ?       ?      ? 
1 1 1  -11   36    8 o  117.145   2.6775  137.954   6.2730  137.954   6.2730  ?   ?   117.145   2.6775  ?   ?       ?      ? 
1 1 1  -11   36    9 o   45.179   2.5533   20.515   2.3071   20.515   2.3071  ?   ?    45.179   2.5533  ?   ?       ?      ? 
1 1 1  -11   36   10 o   50.237   1.9293   25.316   1.9384   25.316   1.9384  ?   ?    50.237   1.9293  ?   ?       ?      ? 
1 1 1  -11   36   11 o   15.265   5.1608   2.2333   1.8739   2.2333   1.8739  ?   ?    15.265   5.1608  ?   ?       ?      ? 
1 1 1  -11   36   12 o   89.415   2.3586   80.367   4.2179   80.367   4.2179  ?   ?    89.415   2.3586  ?   ?       ?      ? 
1 1 1  -11   36   13 o   54.035   2.3423   29.359   2.5313   29.359   2.5313  ?   ?    54.035   2.3423  ?   ?       ?      ? 
1 1 1  -11   36   14 o   21.805   1.8906   4.5082   0.4703   5.5941   1.5974   4.0550   0.6666   23.503   3.3984   20.107   1.6577 3.396069 3.781162 
1 1 1  -11   36   15 o   38.273   1.2286   14.056   0.6161   11.969   0.9677   17.713   1.6957   34.557   1.4001   41.989   2.0193 -7.432457 2.457183 
1 1 1  -11   36   16 o   46.109   1.4309   22.112   0.8402   24.496   1.3855   18.438   2.1350   49.436   1.4013   42.781   2.4953 6.654381 2.861825 
1 1 1  -11   36   17 o   61.128   1.5213   36.448   1.1970   33.141   1.8678   42.351   3.3331   57.466   1.6251   64.789   2.5723 -7.323544 3.042623 
1 1 1  -11   36   18 o   63.298   1.5757   38.785   1.1944   35.715   1.7572   45.300   3.7294   59.668   1.4725   66.928   2.7861 -7.259785 3.151312 
1 1 1  -11   36   19 o   15.701   3.1456   2.6001   0.7214   3.0382   1.1459   1.8555   1.9476   16.963   3.4971   14.440   5.2298 2.522663 6.291277 
1 1 1  -11   36   20 o   21.492   2.9548   4.7424   0.6939   4.5681   0.9830   5.1610   2.3593   21.268   2.3111   21.715   5.4390 -0.4473171 5.909603 
1 1 1  -11   36   21 o   14.714   2.9958   2.0089   0.7437   3.2379   1.0537  -0.9400   2.5283   17.831   2.9546   11.596   5.2125 6.235619 5.991626 
1 1 1  -11   36   22 o   28.907   3.0953   9.1784   1.0581   10.036   1.6804   7.7199   2.8570   31.416   2.6744   26.398   5.5831 5.017765 6.190585 
1 1 1  -11   36   23 o   17.431   3.5919   3.0643   0.7710   2.8140   1.0598   3.7325   2.8293   16.237   3.3757   18.625   6.3414 -2.387165 7.183872 
1 1 1  -11   36   24 o   20.463   3.0815   5.3701   0.9236   8.1224   1.3271  -0.9308   3.0382   28.275   2.3468   12.650   5.6987 15.62470 6.163021 
1 1 1  -11   36   25 o   39.679   2.4716   16.450   1.1353   16.620   1.6835   16.100   3.4867   40.484   2.0792   38.874   4.4846 1.609055 4.943126 
1 1 1  -11   36   26 o   18.184   3.6233   3.5860   0.8969   3.9414   1.2657   2.7218   3.0781   19.488   3.2474   16.881   6.4782 2.606527 7.246553 
1 1 1  -11   36   27 o   17.934   3.8891   3.4543   0.9526   2.9215   1.4008   4.5865   2.9768   16.196   4.2653   19.672   6.5045 -3.475754 7.778255 
1 1 1  -11   36   28 o   12.679   3.6758   0.8488   0.8066   0.0246   1.1090   3.0474   2.9583   8.4340   3.6307   16.923   6.3924 -8.489107 7.351526 
1 1 1  -11   36   29 o   12.596   3.8892   0.4114   1.1558   0.6205   1.7142  -0.0215   3.5482   11.206   4.6525   13.985   6.2336 -2.778863 7.778368 
1 1 1  -11   36   30 f   17.294   4.2533   3.3335   1.1574   2.2456   1.7756   5.3699   3.3239   14.304   5.0118   20.283   6.8733 -5.978702 8.506523 
1 1 1  -11   36   31 o   16.883   4.1936   2.9694   1.3519   4.3530   1.9169  -0.3410   4.5865   19.087   4.9724   14.679   6.7542 4.408081 8.387119 
1 1 1  -11   36   32 o   17.598   4.2993   3.7692   1.2242   3.9414   1.7326   3.3546   4.1718   18.130   4.7293   17.067   7.1812 1.062952 8.598589 
1 1 1  -11   36   33 o   12.410   3.9298   0.5257   1.2200   0.4608   1.7940   0.6636   3.8123   10.767   4.6260   14.052   6.3540 -3.285104 7.859629 
1 1 1  -11   36   34 o   23.124   4.2079   7.0880   1.2962   7.1178   1.9169   7.0257   4.0028   25.223   3.8000   21.025   7.5090 4.197731 8.415741 
1 1 1  -11   37    1 f   38.069   3.1943   14.818   1.7008   12.835   3.4898   16.702   3.3178   35.515   4.9131   40.623   4.0836 -5.107742 6.388597 
1 1 1  -11   37    2 o   17.166   4.4470   2.4742   1.4139   2.6573   2.7648   2.2825   2.8938   17.376   6.2372   16.956   6.3405 0.4204884 8.894034 
1 1 1  -11   37    3 o  129.883   2.9721  170.033   5.4326  195.287   11.689  148.104   10.150  138.846   4.2093  120.920   4.1969 17.92646 5.944126 
1 1 1  -11   37    4 o   36.168   3.1944   13.256   1.6195   16.103   3.4406   10.724   3.0597   39.854   4.3165   32.481   4.7099 7.372684 6.388731 
1 1 1  -11   37    5 o   52.915   2.1916   28.103   2.3194   28.103   2.3194  ?   ?    52.915   2.1916  ?   ?       ?      ? 
1 1 1  -11   37    6 o   86.424   2.1487   74.963   3.7140   74.963   3.7140  ?   ?    86.424   2.1487  ?   ?       ?      ? 
1 1 1  -11   37    7 o  123.016   2.5322  152.132   6.2300  152.132   6.2300  ?   ?   123.016   2.5322  ?   ?       ?      ? 
1 1 1  -11   37    8 o   76.934   2.2341   59.443   3.4376   59.443   3.4376  ?   ?    76.934   2.2341  ?   ?       ?      ? 
1 1 1  -11   37    9 o   27.966   3.2405   7.8950   1.8125   7.8950   1.8125  ?   ?    27.966   3.2405  ?   ?       ?      ? 
1 1 1  -11   37   10 o   17.686   4.8564   3.2993   1.7695   3.2993   1.7695  ?   ?    17.686   4.8564  ?   ?       ?      ? 
1 1 1  -11   37   11 o   50.451   2.0703   25.562   2.0890   25.562   2.0890  ?   ?    50.451   2.0703  ?   ?       ?      ? 
1 1 1  -11   37   12 o   60.227   2.3336   36.486   2.8109   36.486   2.8109  ?   ?    60.227   2.3336  ?   ?       ?      ? 
1 1 1  -11   37   13 o   26.335   3.7095   7.0441   1.9538   7.0441   1.9538  ?   ?    26.335   3.7095  ?   ?       ?      ? 
1 1 1  -11   37   14 o   50.824   2.3966   26.001   2.4361   26.001   2.4361  ?   ?    50.824   2.3966  ?   ?       ?      ? 
1 1 1  -11   37   15 o   22.925   1.7225   5.5949   0.4805   6.3683   0.7711   4.3162   1.2749   25.198   1.5300   20.652   3.0865 4.545990 3.444908 
1 1 1  -11   37   16 o   35.997   1.5329   12.642   0.7206   11.363   1.1397   14.841   1.9599   33.643   1.6938   38.350   2.5553 -4.707859 3.065721 
1 1 1  -11   37   17 o   16.615   2.6066   3.1521   0.6530   4.8968   1.0783   0.4731   1.6558   22.031   2.4472   11.199   4.6032 10.83164 5.213236 
1 1 1  -11   37   18 o   65.593   1.6017   42.672   1.2968   41.008   1.9753   45.853   3.7755   63.911   1.5454   67.275   2.8060 -3.364590 3.203395 
1 1 1  -11   37   19 o   21.420   2.6842   4.9144   0.7037   5.2439   1.1213   4.3592   1.8893   22.770   2.4621   20.070   4.7705 2.700331 5.368379 
1 1 1  -11   37   20 o   65.589   1.7476   43.878   1.4765   44.833   2.3869   42.329   3.8707   66.731   1.7885   64.447   3.0030 2.284309 3.495267 
1 1 1  -11   37   21 o   40.316   2.0240   16.887   0.9437   17.492   1.4070   15.655   2.8662   41.683   1.6877   38.949   3.6794 2.734753 4.048016 
1 1 1  -11   37   22 o   15.107   3.8911   1.9046   0.9676   0.9339   1.4592   3.8154   2.8723   11.415   4.4429   18.800   6.3894 -7.385833 7.782233 
1 1 1  -11   37   23 o   22.013   3.5178   4.8588   0.8853   4.1472   1.2442   6.6140   3.0689   20.089   3.0965   23.936   6.3175 -3.846951 7.035600 
1 1 1  -11   37   24 o   17.693   3.6688   3.4199   0.9288   3.7540   1.3916   2.7494   2.7924   18.620   3.8659   16.765   6.2365 1.855383 7.337522 
1 1 1  -11   37   25 o   22.786   3.4113   4.2394   1.1826  -0.2888   1.7418   13.815   3.6833   10.050   4.4348   35.522   5.1846 -25.47161 6.822605 
1 1 1  -11   37   26 o   51.188   2.3180   26.926   1.3667   26.201   1.9968   28.499   4.3315   50.793   1.9656   51.583   4.1986 -0.7898827 4.635946 
1 1 1  -11   37   27 o   11.565   3.5379   0.2975   0.9041   0.8172   1.2534  -1.0476   3.2440   10.501   4.1114   12.629   5.7587 -2.128163 7.075725 
1 1 1  -11   37   28 o   11.452   3.6731  -0.3061   1.0583  -0.6636   1.5636   0.4424   3.2747   8.9096   4.0453   13.995   6.1321 -5.085213 7.346179 
1 1 1  -11   37   29 o   28.662   4.1296   9.7781   1.2941   9.6737   1.8432   10.024   4.3438   30.349   3.0366   26.974   7.6807 3.375029 8.259171 
1 1 1  -11   37   30 o   16.447   4.0917   2.7296   1.2529   3.9506   1.7418  -0.3994   4.4636   18.336   4.7222   14.558   6.6835 3.777995 8.183461 
1 1 1  -11   37   31 o   13.455   4.0144   1.2542   1.2284   1.7388   1.8186   0.2458   3.7847   13.057   4.9885   13.853   6.2909 -0.7962570 8.028748 
1 1 1  -11   37   32 o   19.381   4.4835   4.7057   1.2382   4.0581   1.7664   6.2239   4.1411   18.358   4.7689   20.404   7.5937 -2.045824 8.966956 
1 1 1  -11   37   33 o   18.209   4.7928   4.2505   1.3700   3.1181   1.9200   7.0717   4.7831   15.834   5.2239   20.583   8.0372 -4.749136 9.585672 
1 1 1  -11   38    1 o   43.237   2.7256   18.981   1.6569   21.737   3.3700   16.315   3.2594   46.363   3.6343   40.111   4.0629 6.252079 5.451207 
1 1 1  -11   38    2 o   77.870   2.3853   61.132   2.6187   68.865   5.4712   54.033   5.0227   82.599   3.3119   73.140   3.4336 9.458847 4.770592 
1 1 1  -11   38    3 o   63.764   2.6277   41.286   2.3545   47.149   4.7555   35.537   4.6633   68.310   3.4808   59.219   3.9373 9.090874 5.255338 
1 1 1  -11   38    4 o   48.351   2.3223   22.830   1.5181   28.358   3.8861   19.286   2.4914   52.942   3.6702   43.761   2.8466 9.180176 4.644678 
1 1 1  -11   38    5 o   65.412   1.8386   42.916   2.4054   42.916   2.4054  ?   ?    65.412   1.8386  ?   ?       ?      ? 
1 1 1  -11   38    6 o   34.853   2.4636   12.214   1.7172   12.214   1.7172  ?   ?    34.853   2.4636  ?   ?       ?      ? 
1 1 1  -11   38    7 o   17.526   3.9430   3.2379   1.3486   3.2379   1.3486  ?   ?    17.526   3.9430  ?   ?       ?      ? 
1 1 1  -11   38    8 o   76.865   2.1462   59.348   3.2993   59.348   3.2993  ?   ?    76.865   2.1462  ?   ?       ?      ? 
1 1 1  -11   38    9 o   26.106   3.2125   6.8874   1.6773   6.8874   1.6773  ?   ?    26.106   3.2125  ?   ?       ?      ? 
1 1 1  -11   38   10 o   71.302   2.2641   51.124   3.2287   51.124   3.2287  ?   ?    71.302   2.2641  ?   ?       ?      ? 
1 1 1  -11   38   11 o   31.968   3.2240   10.340   2.0613   10.340   2.0613  ?   ?    31.968   3.2240  ?   ?       ?      ? 
1 1 1  -11   38   12 f   40.054   2.2242   16.134   1.7818   16.134   1.7818  ?   ?    40.054   2.2242  ?   ?       ?      ? 
1 1 1  -11   38   13 o   22.646   3.5608   5.2070   1.6128   5.2070   1.6128  ?   ?    22.646   3.5608  ?   ?       ?      ? 
1 1 1  -11   38   14 o   17.578   4.4570   3.2932   1.5698   3.2932   1.5698  ?   ?    17.578   4.4570  ?   ?       ?      ? 
1 1 1  -11   38   15 o   74.558   1.4108   55.318   1.4650   61.892   3.3577   50.230   2.5989   78.414   2.1410   70.703   1.8379 7.711792 2.821664 
1 1 1  -11   38   16 o   28.052   1.6893   7.3451   0.5593   6.2822   0.8018   9.7966   1.8493   25.015   1.6026   31.089   2.9742 -6.074156 3.378531 
1 1 1  -11   38   17 o   49.345   1.4517   25.118   0.9471   27.645   1.6251   21.587   2.2702   52.469   1.5486   46.220   2.4558 6.248932 2.903340 
1 1 1  -11   38   18 f   38.113   1.7495   15.018   0.8240   15.836   1.2964   13.591   2.2610   39.694   1.6330   36.532   3.0945 3.161240 3.498945 
1 1 1  -11   38   19 o   25.428   2.9461   7.0740   0.8266   7.5510   1.2319   6.1010   2.5129   27.329   2.2538   23.527   5.4441 3.801804 5.892223 
1 1 1  -11   38   20 o   43.671   1.7900   17.827   0.9486   14.709   1.3793   24.696   3.0382   38.204   1.8052   49.138   3.0915 -10.93450 3.579952 
1 1 1  -11   38   21 f   13.685   3.4860   0.2789   0.9818  -2.3040   1.5882   4.4605   2.5713   7.4401   3.5865   19.931   5.9788 -12.49048 6.972007 
1 1 1  -11   38   22 o   53.956   1.8463   29.122   1.2141   27.891   1.8309   31.546   3.6035   52.583   1.7410   55.329   3.2564 -2.745968 3.692570 
1 1 1  -11   38   23 o   19.883   3.4082   4.3847   0.8972   4.7339   1.3916   3.7509   2.5252   21.399   3.2516   18.368   5.9908 3.031067 6.816400 
1 1 1  -11   38   24 o   38.192   2.5169   15.580   1.1548   16.414   1.7848   14.051   3.2717   40.169   2.2217   36.216   4.5170 3.953140 5.033757 
1 1 1  -11   38   25 o   14.446   3.7848   1.5862   0.8702   0.4424   1.2411   4.2701   2.9123   9.7190   3.9884   19.172   6.4336 -9.453141 7.569599 
1 1 1  -11   38   26 o   12.451   3.6505   0.6031   0.9684   1.4715   1.3332  -1.7019   3.5389   12.217   4.3366   12.685   5.8736 -0.4678631 7.301076 
1 1 1  -11   38   27 o   36.179   2.5617   13.716   1.1754   13.160   1.8432   14.693   3.2440   35.711   2.5807   36.647   4.4260 -0.9363976 5.123456 
1 1 1  -11   38   28 o   23.132   4.1378   5.9345   1.1958   4.3745   1.7664   9.2037   3.7018   19.529   4.5941   26.735   6.8834 -7.205366 8.275694 
1 1 1  -11   38   29 o   22.556   4.1214   6.2597   1.1986   6.4666   1.7172   5.7815   3.9690   24.550   3.4975   20.563   7.4639 3.986872 8.242711 
1 1 1  -11   38   30 o   13.206   4.0381   0.9914   1.2183   1.2012   1.7664   0.5253   3.9260   12.047   4.8276   14.366   6.4745 -2.319243 8.076186 
1 1 1  -11   38   31 o   27.076   4.2860   9.3639   1.3629   9.4925   1.9753   9.0778   4.3960   29.710   3.3243   24.441   7.9013 5.268993 8.572100 
1 1 1  -11   38   32 o   19.230   4.4546   4.7458   1.2260   4.0120   1.7603   6.4297   4.0397   18.115   4.7861   20.345   7.5144 -2.229702 8.909154 
1 1 1  -11   38   33 o   15.224   4.3573   2.2423   1.4095   3.1089   1.8801  -0.3533   5.6310   15.697   5.1693   14.751   7.0159 0.9461880 8.714570 
1 1 1  -11   39    1 o   59.357   2.1284   35.478   1.7686   36.299   3.8799   34.790   3.2502   59.946   3.2362   58.767   2.7653 1.179348 4.256727 
1 1 1  -11   39    2 o   22.933   4.5998   5.4109   1.5976   3.2164   2.8662   8.1746   3.6096   18.384   6.3746   27.483   6.6331 -9.099382 9.199612 
1 1 1  -11   39    3 o  103.042   2.7424  107.750   3.9452  107.548   8.6815  107.919   7.2315  102.815   4.2219  103.268   3.5013 -0.4534836 5.484841 
1 1 1  -11   39    4 o   51.288   2.5146   26.814   1.8060   23.043   3.6649   30.477   3.5604   47.655   3.8452   54.921   3.2414 -7.265785 5.029181 
1 1 1  -11   39    5 o   46.663   1.9750   21.860   1.8432   21.860   1.8432  ?   ?    46.663   1.9750  ?   ?       ?      ? 
1 1 1  -11   39    6 o   16.861   4.9183   2.9737   1.7603   2.9737   1.7603  ?   ?    16.861   4.9183  ?   ?       ?      ? 
1 1 1  -11   39    7 o   57.355   1.9121   33.027   2.1934   33.027   2.1934  ?   ?    57.355   1.9121  ?   ?       ?      ? 
1 1 1  -11   39    8 o   40.791   2.8806   16.795   2.3501   16.795   2.3501  ?   ?    40.791   2.8806  ?   ?       ?      ? 
1 1 1  -11   39    9 o   41.715   2.3087   17.507   1.9261   17.507   1.9261  ?   ?    41.715   2.3087  ?   ?       ?      ? 
1 1 1  -11   39   10 o   61.197   2.1209   37.644   2.5958   37.644   2.5958  ?   ?    61.197   2.1209  ?   ?       ?      ? 
1 1 1  -11   39   11 o   8.4108   3.9288  -1.5114   1.6282  -1.5114   1.6282  ?   ?    8.4108   3.9288  ?   ?       ?      ? 
1 1 1  -11   39   12 f   34.242   3.3733   11.901   2.3101   11.901   2.3101  ?   ?    34.242   3.3733  ?   ?       ?      ? 
1 1 1  -11   39   13 o   49.181   2.4111   24.386   2.3716   24.386   2.3716  ?   ?    49.181   2.4111  ?   ?       ?      ? 
1 1 1  -11   39   14 o   71.114   2.3629   50.992   3.3608   50.992   3.3608  ?   ?    71.114   2.3629  ?   ?       ?      ? 
1 1 1  -11   39   15 o   23.915   4.6690   6.1041   2.1535   6.1041   2.1535  ?   ?    23.915   4.6690  ?   ?       ?      ? 
1 1 1  -11   39   16 o   17.552   2.0892   3.0946   0.4718   2.7832   0.7588   3.6065   1.2472   16.604   2.2849   18.499   3.4984 -1.895039 4.178472 
1 1 1  -11   39   17 o   26.444   1.8659   6.8029   0.6347   5.9843   0.9830   8.2944   1.7910   24.365   2.0173   28.524   3.1394 -4.158735 3.731710 
1 1 1  -11   39   18 o   45.843   1.8108   21.163   1.0137   20.801   1.5421   21.857   2.9583   45.461   1.6961   46.225   3.2000 -0.7632294 3.621675 
1 1 1  -11   39   19 o   42.731   1.8600   19.735   0.9388   22.410   1.4746   15.047   2.5835   47.199   1.5621   38.262   3.3761 8.936966 3.719951 
1 1 1  -11   39   20 o   14.929   3.4327   2.1607   0.7400   1.5821   1.1121   3.3116   2.2118   12.391   3.9709   17.466   5.6004 -5.074978 6.865324 
1 1 1  -11   39   21 o   37.008   2.0382   13.465   0.9620   11.932   1.4807   16.309   2.7464   34.312   2.1577   39.703   3.4586 -5.391594 4.076471 
1 1 1  -11   39   22 o   25.508   3.3869   7.3481   0.9113   7.7445   1.2995   6.4174   3.0505   27.585   2.3554   23.431   6.3510 4.153467 6.773725 
1 1 1  -11   39   23 o   14.595   3.4548   2.1275   0.8744   2.8508   1.4346   0.9984   2.2395   16.080   4.3541   13.111   5.3651 2.968650 6.909615 
1 1 1  -11   39   24 o   15.537   3.6497   2.4785   0.8361   2.1627   1.2411   3.1304   2.5620   14.078   4.1372   16.996   6.0137 -2.917691 7.299420 
1 1 1  -11   39   25 o   16.230   3.8205   2.7609   0.9186   2.8692   1.2964   2.4975   3.1519   16.075   4.0350   16.384   6.4887 -0.3092403 7.640956 
1 1 1  -11   39   26 o   14.884   3.9455   2.1557   1.0294   2.1258   1.5483   2.2149   3.0720   14.010   4.6910   15.759   6.3452 -1.749743 7.890972 
1 1 1  -11   39   27 o   25.663   3.7085   8.4943   1.1773   10.620   1.8248   4.6295   3.3178   31.941   2.8565   19.384   6.8450 12.55682 7.417064 
1 1 1  -11   39   28 o   16.904   3.6195   3.0481   1.1526   5.0688   1.7541  -0.8233   3.3608   21.100   4.3056   12.707   5.8194 8.393488 7.239037 
1 1 1  -11   39   29 o   15.542   4.0686   2.1710   1.1861   3.2747   1.5636  -1.2964   4.9121   16.705   4.5555   14.379   6.7424 2.326815 8.137162 
1 1 1  -11   39   30 o   19.190   4.4694   4.0798   1.1235   2.3562   1.5483   8.6385   4.0950   14.266   4.6910   24.114   7.6090 -9.848643 8.938810 
1 1 1  -11   39   31 o   11.636   3.5238  -0.3664   1.1271   1.6681   1.5636  -5.6187   4.0366   12.551   4.6672   10.722   5.2807 1.828784 7.047565 
1 1 1  -11   39   32 o   15.397   4.4145   2.3566   1.1217   0.9585   1.5206   6.2884   4.2762   10.990   4.4479   19.805   7.6268 -8.815176 8.829056 
1 1 1  -11   40    1 o   58.166   2.6138   34.339   2.1268   42.363   4.5066   27.169   4.0274   64.647   3.4855   51.685   3.8961 12.96226 5.227664 
1 1 1  -11   40    2 o   40.950   2.5812   16.949   1.4710   17.719   3.3239   16.337   2.6388   41.724   3.9832   40.176   3.2841 1.547714 5.162501 
1 1 1  -11   40    3 o   47.998   3.0180   23.500   2.0368   23.722   4.3530   23.304   3.8277   48.153   4.5200   47.844   4.0002 0.3087425 6.035931 
1 1 1  -11   40    4 o   35.697   3.0185   13.011   1.5046   12.964   3.3055   13.050   2.7617   35.571   4.6462   35.823   3.8547 -0.2518234 6.037047 
1 1 1  -11   40    5 o   31.227   2.6168   9.8273   1.6343   9.8273   1.6343  ?   ?    31.227   2.6168  ?   ?       ?      ? 
1 1 1  -11   40    6 o   17.592   5.0343   3.2655   1.8616   3.2655   1.8616  ?   ?    17.592   5.0343  ?   ?       ?      ? 
1 1 1  -11   40    7 o   61.473   1.9115   37.948   2.3501   37.948   2.3501  ?   ?    61.473   1.9115  ?   ?       ?      ? 
1 1 1  -11   40    8 o   59.684   2.4063   35.866   2.8723   35.866   2.8723  ?   ?    59.684   2.4063  ?   ?       ?      ? 
1 1 1  -11   40    9 o   24.247   4.3863   6.1962   2.0490   6.1962   2.0490  ?   ?    24.247   4.3863  ?   ?       ?      ? 
1 1 1  -11   40   10 o   27.951   2.8576   7.8981   1.5974   7.8981   1.5974  ?   ?    27.951   2.8576  ?   ?       ?      ? 
1 1 1  -11   40   11 o   40.961   2.4787   16.924   2.0306   16.924   2.0306  ?   ?    40.961   2.4787  ?   ?       ?      ? 
1 1 1  -11   40   12 o   45.408   2.7366   20.847   2.4852   20.847   2.4852  ?   ?    45.408   2.7366  ?   ?       ?      ? 
1 1 1  -11   40   13 o   54.344   2.2894   29.777   2.4883   29.777   2.4883  ?   ?    54.344   2.2894  ?   ?       ?      ? 
1 1 1  -11   40   14 o   37.702   3.1207   14.457   2.3531   14.457   2.3531  ?   ?    37.702   3.1207  ?   ?       ?      ? 
1 1 1  -11   40   15 f   55.917   2.1810   31.549   2.4392   31.549   2.4392  ?   ?    55.917   2.1810  ?   ?       ?      ? 
1 1 1  -11   40   16 f   26.439   2.0668   6.8583   0.7476   9.6031   1.8524   5.0012   1.2534   30.699   3.0171   22.179   2.8255 8.519182 4.133600 
1 1 1  -11   40   17 o   18.271   2.7025   3.2703   0.5895   2.6204   0.8632   4.6694   1.8586   15.811   2.8324   20.732   4.6035 -4.920604 5.405078 
1 1 1  -11   40   18 o   10.283   3.1731  -0.8389   0.8992  -2.3501   1.5913   1.1244   2.0675   7.4229   3.5811   13.142   5.2393 -5.719443 6.346205 
1 1 1  -11   40   19 o   25.914   2.4064   6.2216   0.7639   4.6787   1.1059   9.6676   2.4699   21.431   2.5802   30.397   4.0627 -8.965979 4.812797 
1 1 1  -11   40   20 o   16.833   3.1645   3.1009   0.7887   3.9967   1.1919   1.3486   2.3316   19.729   3.0207   13.937   5.5615 5.791849 6.328927 
1 1 1  -11   40   21 o   17.299   3.4519   3.2966   0.8502   3.7079   1.2964   2.5129   2.4699   18.584   3.6170   16.014   5.8805 2.569614 6.903870 
1 1 1  -11   40   22 o   23.770   3.5435   6.9054   1.0168   8.3405   1.5299   4.0612   3.0321   28.523   2.6818   19.018   6.5601 9.505268 7.087097 
1 1 1  -11   40   23 o   13.957   3.6739   1.6963   0.8645   1.0414   1.3056   2.9798   2.5590   11.184   4.2402   16.730   6.0010 -5.545855 7.347871 
1 1 1  -11   40   24 o   20.647   3.9212   4.4179   0.9910   3.1488   1.4131   7.3974   3.3178   16.794   4.2112   24.499   6.6158 -7.705215 7.842330 
1 1 1  -11   40   25 o   22.699   3.7610   6.6478   1.0579   8.0363   1.4684   3.0689   3.7847   27.886   2.6328   17.512   7.0462 10.37429 7.522067 
1 1 1  -11   40   26 o   28.095   3.4345   8.9187   1.1574   8.9825   1.8033   8.8043   3.2317   29.298   3.0775   26.893   6.1410 2.405300 6.868985 
1 1 1  -11   40   27 o   15.022   3.9741   2.1520   0.9744   1.1612   1.4193   4.3223   3.1089   11.476   4.4004   18.567   6.6189 -7.090520 7.948185 
1 1 1  -11   40   28 o   16.166   4.0265   2.8897   1.0422   3.0290   1.4653   2.5467   3.6096   16.152   4.4125   16.181   6.7366 -0.2888107E-01 8.053014 
1 1 1  -11   40   29 f   13.337   3.9786   1.2626   1.1367   1.5852   1.6067   0.4823   3.8861   12.508   4.7149   14.166   6.4099 -1.658477 7.957201 
1 1 1  -11   40   30 o   16.265   3.9581   2.9440   1.0880   3.6587   1.4438   0.7588   4.4145   17.717   4.1443   14.813   6.7447 2.903982 7.916164 
1 1 1  -11   40   31 o   13.643   3.8216   1.4702   1.0888   2.4207   1.4807  -1.1704   4.1134   14.270   4.5829   13.016   6.1168 1.253222 7.643206 
1 1 1  -11   41    1 o   17.496   4.7768   2.2626   1.6635   1.8217   3.0720   2.7832   3.6280   16.398   6.4333   18.595   7.0628 -2.196362 9.553561 
1 1 1  -11   41    2 o   38.369   3.6795   15.605   1.8612   21.799   3.9260   10.021   3.5389   46.199   4.2491   30.539   6.0083 15.65993 7.358914 
1 1 1  -11   41    3 f   34.675   3.1311   12.115   1.4905   10.976   2.5498   13.716   3.5881   32.836   3.8825   36.513   4.9134 -3.676998 6.262249 
1 1 1  -11   41    4 o   40.004   2.5917   16.134   2.0736   16.134   2.0736  ?   ?    40.004   2.5917  ?   ?       ?      ? 
1 1 1  -11   41    5 o   55.280   2.2923   30.760   2.5344   30.760   2.5344  ?   ?    55.280   2.2923  ?   ?       ?      ? 
1 1 1  -11   41    6 o   16.885   4.9556   2.9983   1.7818   2.9983   1.7818  ?   ?    16.885   4.9556  ?   ?       ?      ? 
1 1 1  -11   41    7 o   11.071   4.3060   0.8079   1.3701   0.8079   1.3701  ?   ?    11.071   4.3060  ?   ?       ?      ? 
1 1 1  -11   41    8 o   49.031   2.4623   24.244   2.4146   24.244   2.4146  ?   ?    49.031   2.4623  ?   ?       ?      ? 
1 1 1  -11   41    9 o   17.235   5.2888   3.1119   1.9968   3.1119   1.9968  ?   ?    17.235   5.2888  ?   ?       ?      ? 
1 1 1  -11   41   10 o   31.336   3.4361   9.9932   2.1535   9.9932   2.1535  ?   ?    31.336   3.4361  ?   ?       ?      ? 
1 1 1  -11   41   11 o   85.315   2.2829   73.390   3.8953   73.390   3.8953  ?   ?    85.315   2.2829  ?   ?       ?      ? 
1 1 1  -11   41   12 o   32.984   2.4960   10.998   1.6466   10.998   1.6466  ?   ?    32.984   2.4960  ?   ?       ?      ? 
1 1 1  -11   41   13 o   13.849   4.8410   1.8186   1.6558   1.8186   1.6558  ?   ?    13.849   4.8410  ?   ?       ?      ? 
1 1 1  -11   41   14 o   7.8922   3.6233  -0.9185   1.3117  -0.9185   1.3117  ?   ?    7.8922   3.6233  ?   ?       ?      ? 
1 1 1  -11   41   15 o   13.407   5.4999   0.8663   2.3593   0.8663   2.3593  ?   ?    13.407   5.4999  ?   ?       ?      ? 
1 1 1  -11   41   16 o   18.807   5.8604   3.8615   2.4392   3.8615   2.4392  ?   ?    18.807   5.8604  ?   ?       ?      ? 
1 1 1  -11   41   17 o   17.714   2.5023   3.4907   0.5188   3.8922   0.7834   2.7034   1.5360   19.624   1.9959   15.804   4.5893 3.819952 5.004519 
1 1 1  -11   41   18 o   15.036   3.0409   2.3677   0.6130   2.5221   0.8817   2.0152   2.0122   15.451   2.9586   14.621   5.3137 0.8300142 6.081828 
1 1 1  -11   41   19 o   23.089   2.9895   6.1711   0.7896   7.1485   1.2134   4.3499   2.2610   26.529   2.2870   19.649   5.5242 6.879681 5.978944 
1 1 1  -11   41   20 o   27.131   2.7600   8.1090   0.8263   8.6753   1.2442   6.9888   2.4607   29.238   2.1277   25.025   5.0934 4.213036 5.519903 
1 1 1  -11   41   21 o   24.317   3.4768   6.4757   0.9575   6.4051   1.3885   6.6324   3.0843   24.969   2.7806   23.665   6.3735 1.304035 6.953643 
1 1 1  -11   41   22 o   16.070   3.4263   2.7461   0.7698   3.2072   1.0476   1.4684   2.9030   17.332   3.1373   14.808   6.0922 2.523861 6.852544 
1 1 1  -11   41   23 o   17.657   3.9112   3.0063   0.9244   1.5821   1.3117   6.4051   3.1304   12.473   4.3137   22.841   6.5255 -10.36773 7.822386 
1 1 1  -11   41   24 o   12.668   3.7611  -0.4992   1.0330  -2.6112   1.5176   4.0028   3.2348   6.8583   3.3495   18.479   6.7352 -11.62029 7.522138 
1 1 1  -11   41   25 o   19.286   4.1594   3.8641   0.9982   2.7156   1.3793   6.8721   3.6127   15.531   4.2979   23.041   7.1226 -7.509833 8.318884 
1 1 1  -11   41   26 o   22.577   4.0943   6.1223   1.0332   6.1809   1.3670   5.9412   4.2301   24.316   2.8110   20.839   7.6910 3.476494 8.188598 
1 1 1  -11   41   27 o   19.990   3.8688   4.8379   1.0443   5.2132   1.4684   3.9137   3.6157   22.090   3.3237   17.890   6.9874 4.200155 7.737627 
1 1 1  -11   41   28 o   17.959   4.4065   3.6706   1.1666   2.0060   1.6835   7.4281   3.8001   13.475   4.8640   22.443   7.3492 -8.968319 8.812951 
1 1 1  -11   41   29 o   16.632   4.0210   3.1676   1.2158   4.1963   1.7480   0.8172   3.9936   18.724   4.6766   14.539   6.5425 4.184952 8.042066 
1 1 1  -11   41   30 o   15.778   4.1899   2.5212   1.3269   3.6649   1.7971  -0.7066   5.0719   17.203   4.9539   14.353   6.7586 2.850287 8.379739 
1 1 1  -11   41   31 o   11.096   3.7083  -0.5370   1.1853  -0.5468   1.6712  -0.5130   4.0765   9.0372   4.1241   13.156   6.1641 -4.118423 7.416540 
1 1 1  -11   42    1 o   39.763   2.8874   16.171   1.6173   16.358   3.4191   16.002   3.0689   39.937   4.2806   39.589   3.8760 0.3482285 5.774703 
1 1 1  -11   42    2 o   50.527   3.0172   26.036   2.1320   24.524   3.8646   27.897   4.7555   48.991   3.9442   52.063   4.5671 -3.071842 6.034456 
1 1 1  -11   42    3 o   32.702   3.6110   11.463   1.5387   17.940   3.3731   6.0303   2.8293   41.880   4.0270   23.523   5.9951 18.35744 7.222053 
1 1 1  -11   42    4 o   17.693   4.2489   3.3362   1.4868   3.3362   1.4868  ?   ?    17.693   4.2489  ?   ?       ?      ? 
1 1 1  -11   42    5 o   33.441   2.9810   11.326   1.9937   11.326   1.9937  ?   ?    33.441   2.9810  ?   ?       ?      ? 
1 1 1  -11   42    6 o   40.782   2.8361   16.828   2.3132   16.828   2.3132  ?   ?    40.782   2.8361  ?   ?       ?      ? 
1 1 1  -11   42    7 o   18.087   4.5110   3.5021   1.6282   3.5021   1.6282  ?   ?    18.087   4.5110  ?   ?       ?      ? 
1 1 1  -11   42    8 o   17.749   5.4067   3.3300   2.0920   3.3300   2.0920  ?   ?    17.749   5.4067  ?   ?       ?      ? 
1 1 1  -11   42    9 o   11.720   4.8628   0.4516   1.8708   0.4516   1.8708  ?   ?    11.720   4.8628  ?   ?       ?      ? 
1 1 1  -11   42   10 o   38.705   2.8176   15.194   2.1811   15.194   2.1811  ?   ?    38.705   2.8176  ?   ?       ?      ? 
1 1 1  -11   42   11 o   27.286   3.5465   7.6216   1.9354   7.6216   1.9354  ?   ?    27.286   3.5465  ?   ?       ?      ? 
1 1 1  -11   42   12 o   50.094   2.5235   25.415   2.5283   25.415   2.5283  ?   ?    50.094   2.5235  ?   ?       ?      ? 
1 1 1  -11   42   13 o   22.837   5.1648   5.7170   2.3040   5.7170   2.3040  ?   ?    22.837   5.1648  ?   ?       ?      ? 
1 1 1  -11   42   14 o   22.245   5.3814   5.4774   2.3716   5.4774   2.3716  ?   ?    22.245   5.3814  ?   ?       ?      ? 
1 1 1  -11   42   15 o   22.207   4.7082   5.3852   2.0275   5.3852   2.0275  ?   ?    22.207   4.7082  ?   ?       ?      ? 
1 1 1  -11   42   16 o   37.918   2.7060   14.672   2.0521   14.672   2.0521  ?   ?    37.918   2.7060  ?   ?       ?      ? 
1 1 1  -11   42   17 o   13.937   3.3011   1.8742   0.7576   0.9708   2.2241   2.3409   1.1489   13.154   5.3587   14.719   3.8565 -1.565483 6.602164 
1 1 1  -11   42   18 o   14.238   2.8126   2.1897   0.6007   2.8201   0.9185   0.9984   1.7357   16.347   2.9142   12.129   4.8115 4.217468 5.625207 
1 1 1  -11   42   19 o   14.926   3.0105   2.4038   0.6451   2.8477   0.9523   1.4715   1.9999   16.387   3.0190   13.465   5.2094 2.922194 6.020922 
1 1 1  -11   42   20 o   11.781   3.4360   0.6433   0.8100   0.0645   1.2196   1.7879   2.4115   8.9513   3.8289   14.611   5.7065 -5.660052 6.872012 
1 1 1  -11   42   21 o   22.049   3.5026   5.3204   0.8716   5.1855   1.2288   5.6494   2.9983   22.435   2.7386   21.662   6.4476 0.7726631 7.005131 
1 1 1  -11   42   22 o   15.802   3.5575   2.6622   0.9029   3.3239   1.3394   1.2933   2.7709   17.339   3.9493   14.265   5.9184 3.073988 7.115095 
1 1 1  -11   42   23 o   12.717   3.6429   0.9161   1.0034   1.7172   1.4961  -0.7158   3.0474   12.976   4.5950   12.458   5.6540 0.5179262 7.285756 
1 1 1  -11   42   24 f   15.304   3.5666   2.2823   0.8713   3.1027   1.1520  -0.2642   3.5758   16.830   3.5348   13.778   6.1958 3.052346 7.133196 
1 1 1  -11   42   25 o   14.327   3.8098   1.7253   0.8646   0.6175   1.2196   4.4237   2.9706   9.8800   3.9897   18.774   6.4916 -8.894340 7.619664 
1 1 1  -11   42   26 o   20.799   3.6812   5.2708   0.9995   5.7385   1.4623   4.2609   3.1580   23.260   3.1434   18.339   6.6577 4.920830 7.362446 
1 1 1  -11   42   27 o   12.249   3.5628   0.0379   1.1250   2.0982   1.5759  -5.1026   3.9322   13.616   4.7263   10.882   5.3325 2.734552 7.125573 
1 1 1  -11   42   28 o   16.858   3.9077   3.3507   1.1150   4.1411   1.6159   1.5913   3.5973   18.819   4.3728   14.898   6.4775 3.920865 7.815302 
1 1 1  -11   42   29 o   13.074   3.9888   1.0873   1.1591   0.1382   1.7480   2.9553   3.4406   10.193   4.4730   15.955   6.6056 -5.761929 7.977622 
1 1 1  -11   42   30 o   13.222   4.0112   1.3328   1.2029   0.4700   1.8678   2.8938   3.3792   10.830   4.6875   15.614   6.5104 -4.784138 8.022341 
1 1 1  -11   43    1 o   19.956   4.8017   3.4135   1.8278   6.7369   3.5789  -0.0553   3.7355   24.640   6.9575   15.271   6.6197 9.369276 9.603494 
1 1 1  -11   43    2 o   37.866   4.0313   15.509   2.0421   18.251   3.8984   12.494   4.2885   42.010   4.6398   33.722   6.5937 8.287266 8.062572 
1 1 1  -11   43    3 o   40.476   5.1307   17.074   4.1533   17.074   4.1533  ?   ?    40.476   5.1307  ?   ?       ?      ? 
1 1 1  -11   43    4 o   32.836   2.6804   10.909   1.7603   10.909   1.7603  ?   ?    32.836   2.6804  ?   ?       ?      ? 
1 1 1  -11   43    5 o   48.681   2.5052   23.949   2.4392   23.949   2.4392  ?   ?    48.681   2.5052  ?   ?       ?      ? 
1 1 1  -11   43    6 o   12.386   5.0799   0.6543   2.0122   0.6543   2.0122  ?   ?    12.386   5.0799  ?   ?       ?      ? 
1 1 1  -11   43    7 o   53.522   2.0204   28.858   2.1627   28.858   2.1627  ?   ?    53.522   2.0204  ?   ?       ?      ? 
1 1 1  -11   43    8 o   29.208   3.8652   8.7706   2.2579   8.7706   2.2579  ?   ?    29.208   3.8652  ?   ?       ?      ? 
1 1 1  -11   43    9 o   19.492   5.2321   4.1411   2.0828   4.1411   2.0828  ?   ?    19.492   5.2321  ?   ?       ?      ? 
1 1 1  -11   43   10 o   9.8234   4.4004  -0.6789   1.7879  -0.6789   1.7879  ?   ?    9.8234   4.4004  ?   ?       ?      ? 
1 1 1  -11   43   11 o   45.239   2.9098   20.853   2.6327   20.853   2.6327  ?   ?    45.239   2.9098  ?   ?       ?      ? 
1 1 1  -11   43   12 o   26.531   4.2263   7.3329   2.2426   7.3329   2.2426  ?   ?    26.531   4.2263  ?   ?       ?      ? 
1 1 1  -11   43   13 o   31.865   3.8755   10.537   2.4699   10.537   2.4699  ?   ?    31.865   3.8755  ?   ?       ?      ? 
1 1 1  -11   43   14 o   38.662   2.5625   15.219   1.9814   15.219   1.9814  ?   ?    38.662   2.5625  ?   ?       ?      ? 
1 1 1  -11   43   15 o   22.474   4.4082   5.4835   1.9108   5.4835   1.9108  ?   ?    22.474   4.4082  ?   ?       ?      ? 
1 1 1  -11   43   16 o   14.485   5.3198   1.9569   2.0214   1.9569   2.0214  ?   ?    14.485   5.3198  ?   ?       ?      ? 
1 1 1  -11   43   17 o   44.657   3.0337   20.533   2.7095   20.533   2.7095  ?   ?    44.657   3.0337  ?   ?       ?      ? 
1 1 1  -11   43   18 o   11.265   2.9704   0.5844   0.7027  -0.7926   1.2564   2.3316   1.5944   7.7702   3.5584   14.760   4.7571 -6.989616 5.940706 
1 1 1  -11   43   19 o   15.187   3.1567   2.4493   0.6754   2.1780   1.0660   2.9184   1.8432   14.140   3.7193   16.235   5.1015 -2.094740 6.313382 
1 1 1  -11   43   20 o   25.610   3.1642   7.4225   0.8786   7.8213   1.2872   6.5649   2.7679   27.658   2.3269   23.561   5.8850 4.097660 6.328338 
1 1 1  -11   43   21 o   12.730   3.5343   1.1275   0.9255   1.7879   1.4254  -0.0952   2.6388   13.119   4.5005   12.342   5.4507 0.7768660 7.068595 
1 1 1  -11   43   22 o   10.075   3.3515  -1.5410   1.1055  -1.5790   1.7695  -1.4776   2.9460   8.5445   4.0143   11.605   5.3680 -3.060153 6.702964 
1 1 1  -11   43   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   43   24 o   13.166   3.8151   1.2385   1.0206   1.5421   1.4746   0.5560   3.3147   12.430   4.5457   13.902   6.1284 -1.472408 7.630210 
1 1 1  -11   43   25 o   12.188   3.9011  -0.4137   1.2056  -1.7818   1.8063   2.3316   3.6250   8.3781   3.9795   15.998   6.7109 -7.619839 7.802104 
1 1 1  -11   43   26 o   21.918   4.0711   6.1066   1.1293   6.3130   1.5606   5.5665   4.0858   24.246   3.2182   19.590   7.4793 4.655849 8.142282 
1 1 1  -11   43   27 o   13.482   3.9877   0.8389   1.2940   2.2118   1.8463  -2.3777   4.3254   14.080   5.0926   12.884   6.1378 1.196603 7.975412 
1 1 1  -11   43   28 o   10.905   3.6260  -0.2151   0.9008  -0.6543   1.1889   1.1581   3.7171   7.4822   3.4411   14.328   6.3835 -6.846041 7.251930 
1 1 1  -11   43   29 o   15.634   4.2455   2.8499   1.1507   1.8586   1.7080   4.8968   3.5267   13.001   4.8693   18.266   6.9560 -5.264397 8.490931 
1 1 1  -11   44    1 o   20.787   4.8836   4.2248   1.8508   6.7338   3.3208   1.0660   4.1810   24.518   6.6179   17.055   7.1833 7.462830 9.767105 
1 1 1  -11   44    2 o   18.473   4.5414   2.3151   1.6260   6.8813   3.7847  -1.1244   2.8508   24.698   7.2141   12.247   5.5184 12.45166 9.082725 
1 1 1  -11   44    3 o   38.738   2.7677   15.225   2.1443   15.225   2.1443  ?   ?    38.738   2.7677  ?   ?       ?      ? 
1 1 1  -11   44    4 o   22.664   4.8267   5.5542   2.1228   5.5542   2.1228  ?   ?    22.664   4.8267  ?   ?       ?      ? 
1 1 1  -11   44    5 o   16.555   5.4248   2.8324   2.0705   2.8324   2.0705  ?   ?    16.555   5.4248  ?   ?       ?      ? 
1 1 1  -11   44    6 o   13.951   5.3193   1.5391   2.0644   1.5391   2.0644  ?   ?    13.951   5.3193  ?   ?       ?      ? 
1 1 1  -11   44    7 o   27.028   3.4212   7.4865   1.8493   7.4865   1.8493  ?   ?    27.028   3.4212  ?   ?       ?      ? 
1 1 1  -11   44    8 o   58.735   2.4164   34.947   2.8385   34.947   2.8385  ?   ?    58.735   2.4164  ?   ?       ?      ? 
1 1 1  -11   44    9 o   36.207   3.3514   13.449   2.4269   13.449   2.4269  ?   ?    36.207   3.3514  ?   ?       ?      ? 
1 1 1  -11   44   10 o   22.958   5.1226   5.7969   2.2917   5.7969   2.2917  ?   ?    22.958   5.1226  ?   ?       ?      ? 
1 1 1  -11   44   11 o   37.006   3.2749   14.073   2.4238   14.073   2.4238  ?   ?    37.006   3.2749  ?   ?       ?      ? 
1 1 1  -11   44   12 o   21.113   5.7420   5.0319   2.4883   5.0319   2.4883  ?   ?    21.113   5.7420  ?   ?       ?      ? 
1 1 1  -11   44   13 o   23.204   3.6341   5.5849   1.6865   5.5849   1.6865  ?   ?    23.204   3.6341  ?   ?       ?      ? 
1 1 1  -11   44   14 o   25.901   3.5819   6.9611   1.8555   6.9611   1.8555  ?   ?    25.901   3.5819  ?   ?       ?      ? 
1 1 1  -11   44   15 o   11.171   4.7632   0.2150   1.8770   0.2150   1.8770  ?   ?    11.171   4.7632  ?   ?       ?      ? 
1 1 1  -11   44   16 o   32.180   3.8281   10.863   2.4637   10.863   2.4637  ?   ?    32.180   3.8281  ?   ?       ?      ? 
1 1 1  -11   44   17 o   11.361   4.6761   0.6298   1.7111   0.6298   1.7111  ?   ?    11.361   4.6761  ?   ?       ?      ? 
1 1 1  -11   44   18 o   19.216   5.5541   4.2609   2.2548   4.2609   2.2548  ?   ?    19.216   5.5541  ?   ?       ?      ? 
1 1 1  -11   44   19 o   10.019   3.0956  -0.1051   0.7356  -0.6789   1.1336   0.9554   2.0951   7.4112   3.3881   12.627   5.1819 -5.215404 6.191209 
1 1 1  -11   44   20 o   16.054   3.3600   2.7573   0.7335   2.3900   1.0998   3.4929   2.2026   14.720   3.7295   17.387   5.5901 -2.666769 6.720005 
1 1 1  -11   44   21 o   10.673   3.3608   0.0040   0.8436   0.1659   1.2042  -0.3748   2.8170   9.0070   3.8271   12.339   5.5256 -3.332122 6.721521 
1 1 1  -11   44   22 o   18.265   3.7931   3.6050   0.8878   2.9768   1.2657   5.0811   2.9737   16.329   3.9194   20.201   6.4954 -3.871536 7.586244 
1 1 1  -11   44   23 o   15.116   4.0204   2.3084   1.0418   2.3316   1.4930   2.2548   3.4468   14.358   4.6010   15.875   6.5944 -1.516545 8.040792 
1 1 1  -11   44   24 o   11.929   3.8607  -0.4247   1.1816  -1.4285   1.7418   1.6927   3.6741   8.5058   3.9933   15.352   6.6087 -6.846592 7.721453 
1 1 1  -11   44   25 o   14.815   3.9565   2.2641   0.9346   2.1719   1.2534   2.5344   3.6741   13.737   4.1851   15.893   6.7156 -2.155725 7.912907 
1 1 1  -11   44   26 o   14.355   3.8139   1.8737   1.0356   2.6726   1.4193  -0.2826   3.8308   15.124   4.4178   13.586   6.2182 1.538084 7.627774 
1 1 1  -11   44   27 o   12.559   3.7452   0.6943   1.0603   1.7388   1.4039  -2.5283   4.3315   12.551   4.4505   12.567   6.0249 -0.1640797E-01 7.490430 
1 1 1  -11   44   28 o   15.986   3.7285   2.8008   1.0191   3.8001   1.3117  -0.6789   4.5681   18.221   3.7282   13.752   6.4582 4.468841 7.457060 
1 1 1  -11   45    1 o   15.253   4.4924   0.3805   1.6901   2.8570   3.5543  -1.8647   3.2225   18.118   6.9589   12.387   5.6835 5.731749 8.984863 
1 1 1  -11   45    2 o   42.825   3.4802   19.318   2.1047   18.543   4.0458   20.158   4.3868   41.976   4.8192   43.674   5.0223 -1.697399 6.960420 
1 1 1  -11   45    3 o   29.908   3.0455   9.1330   1.8217   9.1330   1.8217  ?   ?    29.908   3.0455  ?   ?       ?      ? 
1 1 1  -11   45    4 o   23.891   4.5296   6.1471   2.0859   6.1471   2.0859  ?   ?    23.891   4.5296  ?   ?       ?      ? 
1 1 1  -11   45    5 o   42.052   3.0645   18.069   2.5774   18.069   2.5774  ?   ?    42.052   3.0645  ?   ?       ?      ? 
1 1 1  -11   45    6 o   20.224   4.5463   4.4452   1.7940   4.4452   1.7940  ?   ?    20.224   4.5463  ?   ?       ?      ? 
1 1 1  -11   45    7 o   33.199   2.8870   11.247   1.9169   11.247   1.9169  ?   ?    33.199   2.8870  ?   ?       ?      ? 
1 1 1  -11   45    8 o   50.265   2.3621   25.630   2.3747   25.630   2.3747  ?   ?    50.265   2.3621  ?   ?       ?      ? 
1 1 1  -11   45    9 o   22.946   5.0944   5.8307   2.2764   5.8307   2.2764  ?   ?    22.946   5.0944  ?   ?       ?      ? 
1 1 1  -11   45   10 o   17.720   5.8095   3.3976   2.3747   3.3976   2.3747  ?   ?    17.720   5.8095  ?   ?       ?      ? 
1 1 1  -11   45   11 o   14.741   5.2479   2.1166   1.9538   2.1166   1.9538  ?   ?    14.741   5.2479  ?   ?       ?      ? 
1 1 1  -11   45   12 o   15.974   5.1115   2.7402   1.8432   2.7402   1.8432  ?   ?    15.974   5.1115  ?   ?       ?      ? 
1 1 1  -11   45   13 o   18.493   4.5581   3.7786   1.6773   3.7786   1.6773  ?   ?    18.493   4.5581  ?   ?       ?      ? 
1 1 1  -11   45   14 o   12.091   5.0098   0.6666   1.9814   0.6666   1.9814  ?   ?    12.091   5.0098  ?   ?       ?      ? 
1 1 1  -11   45   15 o   23.619   5.1254   6.2822   2.3531   6.2822   2.3531  ?   ?    23.619   5.1254  ?   ?       ?      ? 
1 1 1  -11   45   16 o   24.357   3.4873   6.2024   1.6988   6.2024   1.6988  ?   ?    24.357   3.4873  ?   ?       ?      ? 
1 1 1  -11   45   17 o   20.429   5.6016   4.8722   2.3562   4.8722   2.3562  ?   ?    20.429   5.6016  ?   ?       ?      ? 
1 1 1  -11   45   18 o   12.812   4.9721   1.3732   1.8248   1.3732   1.8248  ?   ?    12.812   4.9721  ?   ?       ?      ? 
1 1 1  -11   45   19 f   12.756   3.7102   1.0552   0.9947   1.4469   2.6972   0.8264   1.5759   14.264   5.8711   11.247   4.5380 3.017254 7.420421 
1 1 1  -11   45   20 f   27.124   2.6591   7.7948   0.7674   7.5909   1.0967   8.2698   2.5559   27.292   2.0092   26.955   4.9240 0.3375874 5.318141 
1 1 1  -11   45   21 o   10.483   3.3742  -0.5399   0.9708  -0.9523   1.5237   0.1843   2.6757   8.4003   3.8761   12.566   5.5243 -4.166177 6.748442 
1 1 1  -11   45   22 o   13.513   3.3055   1.2168   0.9406   2.9952   1.3363  -3.0106   3.1764   16.218   4.1123   10.808   5.1763 5.409118 6.611009 
1 1 1  -11   45   23 o   14.705   3.5782   2.1517   0.9333   3.0198   1.3087  -0.0061   3.2532   16.269   4.0362   13.141   5.9097 3.128064 7.156462 
1 1 1  -11   45   24 o   16.720   3.8527   3.3314   1.0175   3.7079   1.4623   2.4699   3.3454   17.873   4.1642   15.566   6.4834 2.306310 7.705487 
1 1 1  -11   45   25 o   13.425   3.9864   1.3174   1.0932   1.5452   1.5114   0.7219   3.9506   12.338   4.5885   14.512   6.5199 -2.173940 7.972700 
1 1 1  -11   45   26 o   13.790   4.0791   1.6656   1.1651   1.6620   1.6650   1.6742   3.8799   12.631   4.7885   14.950   6.6051 -2.319119 8.158259 
1 1 1  -11   45   27 o   14.148   4.3769   1.6258   1.2933   0.7711   1.8002   3.8062   4.5926   11.188   4.7130   17.108   7.3768 -5.919375 8.753799 
1 1 1  -11   46    1 o   38.463   3.5625   15.026   1.8527   10.362   3.0290   22.373   4.7708   31.237   4.8484   45.688   5.2211 -14.45116 7.125063 
1 1 1  -11   46    2 o   16.921   5.1047   3.1119   1.8708   3.1119   1.8708  ?   ?    16.921   5.1047  ?   ?       ?      ? 
1 1 1  -11   46    3 o   29.311   3.7887   8.9211   2.2211   8.9211   2.2211  ?   ?    29.311   3.7887  ?   ?       ?      ? 
1 1 1  -11   46    4 o   10.521   4.5958  -0.1874   1.8278  -0.1874   1.8278  ?   ?    10.521   4.5958  ?   ?       ?      ? 
1 1 1  -11   46    5 o   28.664   3.1509   8.4418   1.8063   8.4418   1.8063  ?   ?    28.664   3.1509  ?   ?       ?      ? 
1 1 1  -11   46    6 o   45.975   2.2017   21.424   2.0244   21.424   2.0244  ?   ?    45.975   2.2017  ?   ?       ?      ? 
1 1 1  -11   46    7 o   53.389   1.9103   28.797   2.0398   28.797   2.0398  ?   ?    53.389   1.9103  ?   ?       ?      ? 
1 1 1  -11   46    8 o   26.562   3.3540   7.2806   1.7818   7.2806   1.7818  ?   ?    26.562   3.3540  ?   ?       ?      ? 
1 1 1  -11   46    9 o   69.066   2.2951   48.436   3.1703   48.436   3.1703  ?   ?    69.066   2.2951  ?   ?       ?      ? 
1 1 1  -11   46   10 o   30.249   3.1330   9.4249   1.8954   9.4249   1.8954  ?   ?    30.249   3.1330  ?   ?       ?      ? 
1 1 1  -11   46   11 o   32.550   2.8266   10.866   1.8401   10.866   1.8401  ?   ?    32.550   2.8266  ?   ?       ?      ? 
1 1 1  -11   46   12 o   27.382   3.7135   7.8428   2.0337   7.8428   2.0337  ?   ?    27.382   3.7135  ?   ?       ?      ? 
1 1 1  -11   46   13 o   17.894   5.5769   3.6004   2.2088   3.6004   2.2088  ?   ?    17.894   5.5769  ?   ?       ?      ? 
1 1 1  -11   46   14 o   22.212   5.5325   5.6863   2.4515   5.6863   2.4515  ?   ?    22.212   5.5325  ?   ?       ?      ? 
1 1 1  -11   46   15 o   19.672   5.0747   4.4206   2.0091   4.4206   2.0091  ?   ?    19.672   5.0747  ?   ?       ?      ? 
1 1 1  -11   46   16 o   12.770   5.4460   0.5591   2.4545   0.5591   2.4545  ?   ?    12.770   5.4460  ?   ?       ?      ? 
1 1 1  -11   46   17 o   16.579   5.0495   3.1334   1.8248   3.1334   1.8248  ?   ?    16.579   5.0495  ?   ?       ?      ? 
1 1 1  -11   46   18 f   14.573   5.6100   2.0152   2.3132   2.0152   2.3132  ?   ?    14.573   5.6100  ?   ?       ?      ? 
1 1 1  -11   46   19 o   14.803   5.4430   2.2579   2.1166   2.2579   2.1166  ?   ?    14.803   5.4430  ?   ?       ?      ? 
1 1 1  -11   46   20 o   13.004   3.5340   0.8754   1.0284   3.2778   2.2026  -1.2288   1.9292   16.706   5.5951   9.3022   4.3186 7.404005 7.067933 
1 1 1  -11   46   21 o   18.594   3.1175   4.3788   0.8246   5.8614   1.1889   1.0230   2.6911   23.772   2.5006   13.417   5.7116 10.35474 6.235051 
1 1 1  -11   46   22 o   16.019   3.6331   2.9181   0.8691   3.0904   1.2503   2.5252   2.8508   16.526   3.8506   15.511   6.1621 1.015590 7.266241 
1 1 1  -11   46   23 o   11.981   3.7516  -0.1525   1.1200  -1.7603   1.7265   2.8170   3.1887   8.0884   3.8598   15.874   6.4343 -7.785389 7.503227 
1 1 1  -11   46   24 o   11.880   3.6883   0.4737   1.0434   0.7772   1.5053  -0.2120   3.4007   10.755   4.3994   13.006   5.9212 -2.251307 7.376663 
1 1 1  -11   46   25 o   18.574   4.2782   4.0673   1.5575   4.0673   1.5575  ?   ?    18.574   4.2782  ?   ?       ?      ? 
1 1 1  -11   46   26 o   12.839   4.5560   1.8586   1.4715   1.8586   1.4715  ?   ?    12.839   4.5560  ?   ?       ?      ? 
1 1 1  -11   47    1 o   15.929   4.8854   0.3853   2.0549   1.4008   3.7816  -0.8233   4.5005   16.391   6.8641   15.468   6.9536 0.9230404 9.770837 
1 1 1  -11   47    2 o   29.448   4.0685   9.0839   2.3962   9.0839   2.3962  ?   ?    29.448   4.0685  ?   ?       ?      ? 
1 1 1  -11   47    3 o   14.673   5.4131   1.9907   2.0951   1.9907   2.0951  ?   ?    14.673   5.4131  ?   ?       ?      ? 
1 1 1  -11   47    4 o   12.761   4.6588   1.4776   1.5483   1.4776   1.5483  ?   ?    12.761   4.6588  ?   ?       ?      ? 
1 1 1  -11   47    5 o   11.479   4.5441   0.8755   1.5452   0.8755   1.5452  ?   ?    11.479   4.5441  ?   ?       ?      ? 
1 1 1  -11   47    6 f   13.205   4.8101   1.6097   1.6497   1.6097   1.6497  ?   ?    13.205   4.8101  ?   ?       ?      ? 
1 1 1  -11   47    7 o   32.924   2.9251   11.130   1.9261   11.130   1.9261  ?   ?    32.924   2.9251  ?   ?       ?      ? 
1 1 1  -11   47    8 o   35.579   3.7991   13.246   2.7034   13.246   2.7034  ?   ?    35.579   3.7991  ?   ?       ?      ? 
1 1 1  -11   47    9 o   10.335   4.3535   0.2826   1.5360   0.2826   1.5360  ?   ?    10.335   4.3535  ?   ?       ?      ? 
1 1 1  -11   47   10 o   41.318   2.2565   17.369   1.8647   17.369   1.8647  ?   ?    41.318   2.2565  ?   ?       ?      ? 
1 1 1  -11   47   11 o   33.230   3.2541   11.459   2.1627   11.459   2.1627  ?   ?    33.230   3.2541  ?   ?       ?      ? 
1 1 1  -11   47   12 o   17.592   5.9323   3.4468   2.4760   3.4468   2.4760  ?   ?    17.592   5.9323  ?   ?       ?      ? 
1 1 1  -11   47   13 o   45.070   3.2820   21.191   2.9583   21.191   2.9583  ?   ?    45.070   3.2820  ?   ?       ?      ? 
1 1 1  -11   47   14 o   16.089   4.9348   2.9092   1.7388   2.9092   1.7388  ?   ?    16.089   4.9348  ?   ?       ?      ? 
1 1 1  -11   47   15 f   29.052   4.3089   9.1392   2.5037   9.1392   2.5037  ?   ?    29.052   4.3089  ?   ?       ?      ? 
1 1 1  -11   47   16 o   14.857   5.6933   2.1381   2.3747   2.1381   2.3747  ?   ?    14.857   5.6933  ?   ?       ?      ? 
1 1 1  -11   47   17 o   8.2138   3.8774  -1.6773   1.6896  -1.6773   1.6896  ?   ?    8.2138   3.8774  ?   ?       ?      ? 
1 1 1  -11   47   18 o   21.252   6.0618   5.5603   2.7034   5.5603   2.7034  ?   ?    21.252   6.0618  ?   ?       ?      ? 
1 1 1  -11   47   19 o   12.676   5.1477   1.2073   2.0459   1.2073   2.0459  ?   ?    12.676   5.1477  ?   ?       ?      ? 
1 1 1  -11   47   20 o   14.892   5.0970   2.5252   1.8278   2.5252   1.8278  ?   ?    14.892   5.0970  ?   ?       ?      ? 
1 1 1  -11   47   21 o   10.064   3.1498  -0.1260   0.8869  -0.5100   1.7203   0.2826   1.8309   9.4034   4.2593   10.726   4.6416 -1.322084 6.299676 
1 1 1  -11   47   22 o   13.010   4.3681   1.8985   1.3425   1.8985   1.3425  ?   ?    13.010   4.3681  ?   ?       ?      ? 
1 1 1  -11   47   23 o   10.007   4.0226   0.7188   1.2319   0.7188   1.2319  ?   ?    10.007   4.0226  ?   ?       ?      ? 
1 1 1  -11   47   24 o   10.341   3.2611  -0.0704   0.8814   0.5806   1.2657  -1.5636   2.9030   9.7521   4.0191   10.929   5.1368 -1.177160 6.522259 
1 1 1  -11   47   25 o   9.0512   4.1053  -0.4178   1.6036  -0.4178   1.6036  ?   ?    9.0512   4.1053  ?   ?       ?      ? 
1 1 1  -11   48    1 o   26.696   4.6235   8.4729   1.9020   4.3991   4.0397   12.098   3.5942   20.160   7.5007   33.232   5.4079 -13.07191 9.246914 
1 1 1  -11   48    2 o   16.422   5.7133   2.8293   2.3040   2.8293   2.3040  ?   ?    16.422   5.7133  ?   ?       ?      ? 
1 1 1  -11   48    3 o   32.953   3.1882   11.222   2.1012   11.222   2.1012  ?   ?    32.953   3.1882  ?   ?       ?      ? 
1 1 1  -11   48    4 o   20.763   4.9584   4.8292   2.0337   4.8292   2.0337  ?   ?    20.763   4.9584  ?   ?       ?      ? 
1 1 1  -11   48    5 o   10.588   4.7294  -0.5622   2.0521  -0.5622   2.0521  ?   ?    10.588   4.7294  ?   ?       ?      ? 
1 1 1  -11   48    6 o   44.380   3.1530   20.364   2.7986   20.364   2.7986  ?   ?    44.380   3.1530  ?   ?       ?      ? 
1 1 1  -11   48    7 o   11.613   4.9227   0.3656   1.9845   0.3656   1.9845  ?   ?    11.613   4.9227  ?   ?       ?      ? 
1 1 1  -11   48    8 o   13.610   5.6231   1.0322   2.4852   1.0322   2.4852  ?   ?    13.610   5.6231  ?   ?       ?      ? 
1 1 1  -11   48    9 o   35.253   2.6578   12.755   1.8739   12.755   1.8739  ?   ?    35.253   2.6578  ?   ?       ?      ? 
1 1 1  -11   48   10 o   27.907   3.7812   8.2237   2.1105   8.2237   2.1105  ?   ?    27.907   3.7812  ?   ?       ?      ? 
1 1 1  -11   48   11 o   32.958   3.4721   11.403   2.2886   11.403   2.2886  ?   ?    32.958   3.4721  ?   ?       ?      ? 
1 1 1  -11   48   12 f   14.339   5.5468   1.8432   2.2671   1.8432   2.2671  ?   ?    14.339   5.5468  ?   ?       ?      ? 
1 1 1  -11   48   13 o   12.021   5.1438   0.4116   2.2026   0.4116   2.2026  ?   ?    12.021   5.1438  ?   ?       ?      ? 
1 1 1  -11   48   14 o   11.802   4.9000   0.7342   1.9016   0.7342   1.9016  ?   ?    11.802   4.9000  ?   ?       ?      ? 
1 1 1  -11   48   15 o   15.012   5.9937   1.9661   2.7095   1.9661   2.7095  ?   ?    15.012   5.9937  ?   ?       ?      ? 
1 1 1  -11   48   16 o   6.2214   3.0703  -2.9030   1.3916  -2.9030   1.3916  ?   ?    6.2214   3.0703  ?   ?       ?      ? 
1 1 1  -11   48   17 o   9.1663   4.3094  -1.7080   2.0459  -1.7080   2.0459  ?   ?    9.1663   4.3094  ?   ?       ?      ? 
1 1 1  -11   48   18 o   15.755   5.2322   2.8938   1.9261   2.8938   1.9261  ?   ?    15.755   5.2322  ?   ?       ?      ? 
1 1 1  -11   48   19 o   16.708   5.6302   3.3669   2.2303   3.3669   2.2303  ?   ?    16.708   5.6302  ?   ?       ?      ? 
1 1 1  -11   48   20 f   13.610   5.3901   1.8094   2.1750   1.8094   2.1750  ?   ?    13.610   5.3901  ?   ?       ?      ? 
1 1 1  -11   48   21 o   6.1373   3.0145  -2.3194   1.2687  -2.3194   1.2687  ?   ?    6.1373   3.0145  ?   ?       ?      ? 
1 1 1  -11   48   22 o   10.239   3.9193   0.9370   1.1244   0.9370   1.1244  ?   ?    10.239   3.9193  ?   ?       ?      ? 
1 1 1  -11   48   23 o   11.701   5.1761   0.3041   2.3931   0.3041   2.3931  ?   ?    11.701   5.1761  ?   ?       ?      ? 
1 1 1  -11   48   24 o   10.854   4.7958   0.2058   2.0459   0.2058   2.0459  ?   ?    10.854   4.7958  ?   ?       ?      ? 
1 1 1  -11   49    1 o   13.950   4.9247   1.9538   1.7172   1.9538   1.7172  ?   ?    13.950   4.9247  ?   ?       ?      ? 
1 1 1  -11   49    2 o   27.819   4.4116   8.2913   2.4545   8.2913   2.4545  ?   ?    27.819   4.4116  ?   ?       ?      ? 
1 1 1  -11   49    3 o   19.341   5.5273   4.2947   2.2456   4.2947   2.2456  ?   ?    19.341   5.5273  ?   ?       ?      ? 
1 1 1  -11   49    4 o   26.263   4.7093   7.6431   2.3839   7.6431   2.3839  ?   ?    26.263   4.7093  ?   ?       ?      ? 
1 1 1  -11   49    5 o   34.067   3.8369   12.257   2.6143   12.257   2.6143  ?   ?    34.067   3.8369  ?   ?       ?      ? 
1 1 1  -11   49    6 o   15.451   5.7295   2.3654   2.3531   2.3654   2.3531  ?   ?    15.451   5.7295  ?   ?       ?      ? 
1 1 1  -11   49    7 o   29.062   4.2177   9.0532   2.4515   9.0532   2.4515  ?   ?    29.062   4.2177  ?   ?       ?      ? 
1 1 1  -11   49    8 o   34.247   3.8123   12.442   2.6112   12.442   2.6112  ?   ?    34.247   3.8123  ?   ?       ?      ? 
1 1 1  -11   49    9 o   18.016   5.4285   3.7478   2.1166   3.7478   2.1166  ?   ?    18.016   5.4285  ?   ?       ?      ? 
1 1 1  -11   49   10 o   27.721   4.1336   8.2637   2.2917   8.2637   2.2917  ?   ?    27.721   4.1336  ?   ?       ?      ? 
1 1 1  -11   49   11 o   24.403   4.8038   6.7553   2.2610   6.7553   2.2610  ?   ?    24.403   4.8038  ?   ?       ?      ? 
1 1 1  -11   49   12 o   21.007   5.7804   5.3053   2.5037   5.3053   2.5037  ?   ?    21.007   5.7804  ?   ?       ?      ? 
1 1 1  -11   49   13 o   15.152   5.1183   2.5283   1.8432   2.5283   1.8432  ?   ?    15.152   5.1183  ?   ?       ?      ? 
1 1 1  -11   49   14 o   12.610   5.4249   0.5038   2.4730   0.5038   2.4730  ?   ?    12.610   5.4249  ?   ?       ?      ? 
1 1 1  -11   49   15 o   15.834   5.8761   2.7464   2.4760   2.7464   2.4760  ?   ?    15.834   5.8761  ?   ?       ?      ? 
1 1 1  -11   49   16 o   17.332   5.0310   3.5604   1.8463   3.5604   1.8463  ?   ?    17.332   5.0310  ?   ?       ?      ? 
1 1 1  -11   49   17 f   19.471   6.2095   4.8353   2.7218   4.8353   2.7218  ?   ?    19.471   6.2095  ?   ?       ?      ? 
1 1 1  -11   49   18 o   29.653   4.6931   10.070   2.7832   10.070   2.7832  ?   ?    29.653   4.6931  ?   ?       ?      ? 
1 1 1  -11   49   19 o   13.999   5.2937   2.1289   2.0306   2.1289   2.0306  ?   ?    13.999   5.2937  ?   ?       ?      ? 
1 1 1  -11   49   20 o   13.998   6.1769   0.8878   3.3792   0.8878   3.3792  ?   ?    13.998   6.1769  ?   ?       ?      ? 
1 1 1  -11   49   21 o   12.021   5.5086  -0.4731   3.0167  -0.4731   3.0167  ?   ?    12.021   5.5086  ?   ?       ?      ? 
1 1 1  -11   49   22 o   8.8127   4.1571  -1.5329   1.9354  -1.5329   1.9354  ?   ?    8.8127   4.1571  ?   ?       ?      ? 
1 1 1  -11   49   23 o   11.719   5.0217   0.8202   2.1043   0.8202   2.1043  ?   ?    11.719   5.0217  ?   ?       ?      ? 
1 1 1  -11   50    1 o   17.895   5.8053   3.6895   2.3716   3.6895   2.3716  ?   ?    17.895   5.8053  ?   ?       ?      ? 
1 1 1  -11   50    2 f   18.675   5.4118   4.0427   2.1381   4.0427   2.1381  ?   ?    18.675   5.4118  ?   ?       ?      ? 
1 1 1  -11   50    3 o   9.7326   4.4911  -1.2411   2.0459  -1.2411   2.0459  ?   ?    9.7326   4.4911  ?   ?       ?      ? 
1 1 1  -11   50    4 o   33.771   3.7705   12.104   2.5467   12.104   2.5467  ?   ?    33.771   3.7705  ?   ?       ?      ? 
1 1 1  -11   50    5 o   23.233   5.7652   6.3898   2.6696   6.3898   2.6696  ?   ?    23.233   5.7652  ?   ?       ?      ? 
1 1 1  -11   50    6 o   22.474   5.6367   5.9597   2.5313   5.9597   2.5313  ?   ?    22.474   5.6367  ?   ?       ?      ? 
1 1 1  -11   50    7 o   16.166   5.7318   2.8570   2.3286   2.8570   2.3286  ?   ?    16.166   5.7318  ?   ?       ?      ? 
1 1 1  -11   50    8 o   18.308   5.8085   3.9598   2.3839   3.9598   2.3839  ?   ?    18.308   5.8085  ?   ?       ?      ? 
1 1 1  -11   50    9 o   10.392   4.5979  -0.2304   1.8893  -0.2304   1.8893  ?   ?    10.392   4.5979  ?   ?       ?      ? 
1 1 1  -11   50   10 f   30.767   3.4597   10.005   2.1289   10.005   2.1289  ?   ?    30.767   3.4597  ?   ?       ?      ? 
1 1 1  -11   50   11 o   10.273   4.6558  -0.7035   2.0582  -0.7035   2.0582  ?   ?    10.273   4.6558  ?   ?       ?      ? 
1 1 1  -11   50   12 o   17.249   5.8395   3.4806   2.3992   3.4806   2.3992  ?   ?    17.249   5.8395  ?   ?       ?      ? 
1 1 1  -11   50   13 o   12.354   4.8714   1.2718   1.7695   1.2718   1.7695  ?   ?    12.354   4.8714  ?   ?       ?      ? 
1 1 1  -11   50   14 o   26.347   5.6772   8.4541   2.9061   8.4541   2.9061  ?   ?    26.347   5.6772  ?   ?       ?      ? 
1 1 1  -11   50   15 o   8.3249   3.8560  -0.9800   1.5268  -0.9800   1.5268  ?   ?    8.3249   3.8560  ?   ?       ?      ? 
1 1 1  -11   50   16 o   30.710   4.1814   10.491   2.5682   10.491   2.5682  ?   ?    30.710   4.1814  ?   ?       ?      ? 
1 1 1  -11   50   17 o   9.1489   3.9389   0.1659   1.3056   0.1659   1.3056  ?   ?    9.1489   3.9389  ?   ?       ?      ? 
1 1 1  -11   50   18 o   15.779   5.7214   2.9583   2.3316   2.9583   2.3316  ?   ?    15.779   5.7214  ?   ?       ?      ? 
1 1 1  -11   50   19 o   15.211   5.7378   2.7064   2.3808   2.7064   2.3808  ?   ?    15.211   5.7378  ?   ?       ?      ? 
1 1 1  -11   50   20 o   15.707   5.5355   3.0720   2.1688   3.0720   2.1688  ?   ?    15.707   5.5355  ?   ?       ?      ? 
1 1 1  -11   50   21 o   18.341   6.6578   4.7677   3.1580   4.7677   3.1580  ?   ?    18.341   6.6578  ?   ?       ?      ? 
1 1 1  -11   50   22 o   21.034   7.1229   6.9857   3.5697   6.9857   3.5697  ?   ?    21.034   7.1229  ?   ?       ?      ? 
1 1 1  -11   51    1 o   14.677   4.9800   2.3501   1.7449   2.3501   1.7449  ?   ?    14.677   4.9800  ?   ?       ?      ? 
1 1 1  -11   51    2 o   25.668   3.6323   7.0072   1.8647   7.0072   1.8647  ?   ?    25.668   3.6323  ?   ?       ?      ? 
1 1 1  -11   51    3 o   18.738   4.7599   4.0335   1.7879   4.0335   1.7879  ?   ?    18.738   4.7599  ?   ?       ?      ? 
1 1 1  -11   51    4 o   11.491   4.2904   1.1950   1.3240   1.1950   1.3240  ?   ?    11.491   4.2904  ?   ?       ?      ? 
1 1 1  -11   51    5 o   31.404   2.9249   10.267   1.8371   10.267   1.8371  ?   ?    31.404   2.9249  ?   ?       ?      ? 
1 1 1  -11   51    6 o   8.4484   4.0354  -2.1412   1.8985  -2.1412   1.8985  ?   ?    8.4484   4.0354  ?   ?       ?      ? 
1 1 1  -11   51    7 o   26.867   4.4307   7.8889   2.3808   7.8889   2.3808  ?   ?    26.867   4.4307  ?   ?       ?      ? 
1 1 1  -11   51    8 o   17.128   5.7907   3.3884   2.3593   3.3884   2.3593  ?   ?    17.128   5.7907  ?   ?       ?      ? 
1 1 1  -11   51    9 o   18.710   6.0065   4.2332   2.5436   4.2332   2.5436  ?   ?    18.710   6.0065  ?   ?       ?      ? 
1 1 1  -11   51   10 o   17.050   5.2758   3.4283   1.9814   3.4283   1.9814  ?   ?    17.050   5.2758  ?   ?       ?      ? 
1 1 1  -11   51   11 o   14.438   5.6286   2.0367   2.3439   2.0367   2.3439  ?   ?    14.438   5.6286  ?   ?       ?      ? 
1 1 1  -11   51   12 o   10.753   4.7692  -0.1475   2.0490  -0.1475   2.0490  ?   ?    10.753   4.7692  ?   ?       ?      ? 
1 1 1  -11   51   13 o   16.773   5.4489   3.3792   2.0890   3.3792   2.0890  ?   ?    16.773   5.4489  ?   ?       ?      ? 
1 1 1  -11   51   14 o   9.9045   4.5450  -0.8817   2.0613  -0.8817   2.0613  ?   ?    9.9045   4.5450  ?   ?       ?      ? 
1 1 1  -11   51   15 o   8.9503   4.1478  -0.9984   1.7695  -0.9984   1.7695  ?   ?    8.9503   4.1478  ?   ?       ?      ? 
1 1 1  -11   51   16 o   16.615   6.0838   3.4038   2.6419   3.4038   2.6419  ?   ?    16.615   6.0838  ?   ?       ?      ? 
1 1 1  -11   51   17 o   13.759   5.7593   1.5299   2.6604   1.5299   2.6604  ?   ?    13.759   5.7593  ?   ?       ?      ? 
1 1 1  -11   51   18 o   15.121   5.5707   2.7494   2.2180   2.7494   2.2180  ?   ?    15.121   5.5707  ?   ?       ?      ? 
1 1 1  -11   51   19 o   9.2889   4.5891  -5.2040   3.1304  -5.2040   3.1304  ?   ?    9.2889   4.5891  ?   ?       ?      ? 
1 1 1  -11   51   20 o   30.065   6.2096   12.153   3.6065   12.153   3.6065  ?   ?    30.065   6.2096  ?   ?       ?      ? 
1 1 1  -11   52    1 o   14.604   5.6886   2.0060   2.3931   2.0060   2.3931  ?   ?    14.604   5.6886  ?   ?       ?      ? 
1 1 1  -11   52    2 o   12.429   5.3065   0.5898   2.3347   0.5898   2.3347  ?   ?    12.429   5.3065  ?   ?       ?      ? 
1 1 1  -11   52    3 o   22.655   5.6584   6.1747   2.5590   6.1747   2.5590  ?   ?    22.655   5.6584  ?   ?       ?      ? 
1 1 1  -11   52    4 o   15.461   5.7332   2.5498   2.3562   2.5498   2.3562  ?   ?    15.461   5.7332  ?   ?       ?      ? 
1 1 1  -11   52    5 o   18.065   5.0945   3.8431   1.9200   3.8431   1.9200  ?   ?    18.065   5.0945  ?   ?       ?      ? 
1 1 1  -11   52    6 o   15.861   5.1566   2.9061   1.8708   2.9061   1.8708  ?   ?    15.861   5.1566  ?   ?       ?      ? 
1 1 1  -11   52    7 o   14.292   5.6856   1.8708   2.4299   1.8708   2.4299  ?   ?    14.292   5.6856  ?   ?       ?      ? 
1 1 1  -11   52    8 o   15.690   5.9799   2.6696   2.6081   2.6696   2.6081  ?   ?    15.690   5.9799  ?   ?       ?      ? 
1 1 1  -11   52    9 o   15.284   5.8005   2.5160   2.4453   2.5160   2.4453  ?   ?    15.284   5.8005  ?   ?       ?      ? 
1 1 1  -11   52   10 o   23.449   4.2216   6.2239   1.9077   6.2239   1.9077  ?   ?    23.449   4.2216  ?   ?       ?      ? 
1 1 1  -11   52   11 o   12.929   5.7070   0.3779   2.8877   0.3779   2.8877  ?   ?    12.929   5.7070  ?   ?       ?      ? 
1 1 1  -11   52   12 o   37.098   3.6726   15.013   2.7249   15.013   2.7249  ?   ?    37.098   3.6726  ?   ?       ?      ? 
1 1 1  -11   52   13 o   8.0735   3.7723  -1.0660   1.5022  -1.0660   1.5022  ?   ?    8.0735   3.7723  ?   ?       ?      ? 
1 1 1  -11   52   14 o   14.959   5.9331   2.3654   2.6388   2.3654   2.6388  ?   ?    14.959   5.9331  ?   ?       ?      ? 
1 1 1  -11   52   15 f   17.031   5.6995   3.6403   2.2856   3.6403   2.2856  ?   ?    17.031   5.6995  ?   ?       ?      ? 
1 1 1  -11   52   16 o   7.7640   3.7780  -2.6726   1.8708  -2.6726   1.8708  ?   ?    7.7640   3.7780  ?   ?       ?      ? 
1 1 1  -11   52   17 f   13.090   5.5658   1.2626   2.5498   1.2626   2.5498  ?   ?    13.090   5.5658  ?   ?       ?      ? 
1 1 1  -11   52   18 o   11.703   4.7009   1.1981   1.6804   1.1981   1.6804  ?   ?    11.703   4.7009  ?   ?       ?      ? 
1 1 1  -11   52   19 o   10.827   4.9423  -0.3779   2.4023  -0.3779   2.4023  ?   ?    10.827   4.9423  ?   ?       ?      ? 
1 1 1  -11   53    1 o   12.539   4.8063   1.4653   1.6927   1.4653   1.6927  ?   ?    12.539   4.8063  ?   ?       ?      ? 
1 1 1  -11   53    2 o   31.470   4.0853   10.887   2.5713   10.887   2.5713  ?   ?    31.470   4.0853  ?   ?       ?      ? 
1 1 1  -11   53    3 o   8.1539   3.9539  -2.8692   2.0183  -2.8692   2.0183  ?   ?    8.1539   3.9539  ?   ?       ?      ? 
1 1 1  -11   53    4 o   14.883   5.7571   2.2856   2.4422   2.2856   2.4422  ?   ?    14.883   5.7571  ?   ?       ?      ? 
1 1 1  -11   53    5 o   12.529   5.3190   0.8172   2.3224   0.8172   2.3224  ?   ?    12.529   5.3190  ?   ?       ?      ? 
1 1 1  -11   53    6 o   17.913   6.0090   3.9844   2.5405   3.9844   2.5405  ?   ?    17.913   6.0090  ?   ?       ?      ? 
1 1 1  -11   53    7 o   26.227   4.1348   7.6124   2.1688   7.6124   2.1688  ?   ?    26.227   4.1348  ?   ?       ?      ? 
1 1 1  -11   53    8 o   10.726   4.7252   0.0338   1.9661   0.0338   1.9661  ?   ?    10.726   4.7252  ?   ?       ?      ? 
1 1 1  -11   53    9 o   28.480   4.2228   9.0993   2.4054   9.0993   2.4054  ?   ?    28.480   4.2228  ?   ?       ?      ? 
1 1 1  -11   53   10 o   23.635   4.5221   6.5372   2.0613   6.5372   2.0613  ?   ?    23.635   4.5221  ?   ?       ?      ? 
1 1 1  -11   53   11 o   27.317   5.1534   9.0071   2.7126   9.0071   2.7126  ?   ?    27.317   5.1534  ?   ?       ?      ? 
1 1 1  -11   53   12 o   14.611   5.8035   2.1842   2.5283   2.1842   2.5283  ?   ?    14.611   5.8035  ?   ?       ?      ? 
1 1 1  -11   53   13 o   17.592   6.5887   4.0673   3.1273   4.0673   3.1273  ?   ?    17.592   6.5887  ?   ?       ?      ? 
1 1 1  -11   53   14 o   15.932   6.3048   3.0812   2.9737   3.0812   2.9737  ?   ?    15.932   6.3048  ?   ?       ?      ? 
1 1 1  -11   53   15 o   17.888   6.3544   4.3592   2.8631   4.3592   2.8631  ?   ?    17.888   6.3544  ?   ?       ?      ? 
1 1 1  -11   53   16 o   12.903   5.0355   1.7111   1.8770   1.7111   1.8770  ?   ?    12.903   5.0355  ?   ?       ?      ? 
1 1 1  -11   53   17 o   12.780   5.6930   0.6943   2.9553   0.6943   2.9553  ?   ?    12.780   5.6930  ?   ?       ?      ? 
1 1 1  -11   54    1 o   11.040   4.8834   0.0338   2.1289   0.0338   2.1289  ?   ?    11.040   4.8834  ?   ?       ?      ? 
1 1 1  -11   54    2 o   13.719   5.3548   1.8862   2.1228   1.8862   2.1228  ?   ?    13.719   5.3548  ?   ?       ?      ? 
1 1 1  -11   54    3 o   8.1546   3.8270  -1.2810   1.5944  -1.2810   1.5944  ?   ?    8.1546   3.8270  ?   ?       ?      ? 
1 1 1  -11   54    4 o   9.7661   4.2107   0.2150   1.4961   0.2150   1.4961  ?   ?    9.7661   4.2107  ?   ?       ?      ? 
1 1 1  -11   54    5 o   9.2447   4.2929  -1.0752   1.9077  -1.0752   1.9077  ?   ?    9.2447   4.2929  ?   ?       ?      ? 
1 1 1  -11   54    6 o   25.585   5.1638   7.9565   2.5498   7.9565   2.5498  ?   ?    25.585   5.1638  ?   ?       ?      ? 
1 1 1  -11   54    7 o   12.409   5.2649   0.9277   2.2733   0.9277   2.2733  ?   ?    12.409   5.2649  ?   ?       ?      ? 
1 1 1  -11   54    8 o   16.533   5.0726   3.3116   1.8371   3.3116   1.8371  ?   ?    16.533   5.0726  ?   ?       ?      ? 
1 1 1  -11   54    9 o   16.754   6.0148   3.4744   2.5713   3.4744   2.5713  ?   ?    16.754   6.0148  ?   ?       ?      ? 
1 1 1  -11   54   10 o   21.389   5.8407   5.9197   2.5682   5.9197   2.5682  ?   ?    21.389   5.8407  ?   ?       ?      ? 
1 1 1  -11   54   11 o   8.1739   4.0014  -3.4038   2.1995  -3.4038   2.1995  ?   ?    8.1739   4.0014  ?   ?       ?      ? 
1 1 1  -11   54   12 o   14.742   5.7342   2.4852   2.4299   2.4852   2.4299  ?   ?    14.742   5.7342  ?   ?       ?      ? 
1 1 1  -11   54   13 o   12.822   5.5050   1.0691   2.5375   1.0691   2.5375  ?   ?    12.822   5.5050  ?   ?       ?      ? 
1 1 1  -11   54   14 o   18.961   6.7524   5.2193   3.2348   5.2193   3.2348  ?   ?    18.961   6.7524  ?   ?       ?      ? 
1 1 1  -11   54   15 o   19.601   6.6110   5.6709   3.0751   5.6709   3.0751  ?   ?    19.601   6.6110  ?   ?       ?      ? 
1 1 1  -11   55    1 o   14.777   5.9054   2.2395   2.6327   2.2395   2.6327  ?   ?    14.777   5.9054  ?   ?       ?      ? 
1 1 1  -11   55    2 o   16.353   5.6695   3.2717   2.2671   3.2717   2.2671  ?   ?    16.353   5.6695  ?   ?       ?      ? 
1 1 1  -11   55    3 o   13.364   5.4314   1.5636   2.2794   1.5636   2.2794  ?   ?    13.364   5.4314  ?   ?       ?      ? 
1 1 1  -11   55    4 o   25.717   5.0168   7.9288   2.4883   7.9288   2.4883  ?   ?    25.717   5.0168  ?   ?       ?      ? 
1 1 1  -11   55    5 o   25.699   4.7186   7.7998   2.3347   7.7998   2.3347  ?   ?    25.699   4.7186  ?   ?       ?      ? 
1 1 1  -11   55    6 o   8.8248   4.1941  -1.7971   2.0091  -1.7971   2.0091  ?   ?    8.8248   4.1941  ?   ?       ?      ? 
1 1 1  -11   55    7 o   19.498   6.2968   5.1886   2.7924   5.1886   2.7924  ?   ?    19.498   6.2968  ?   ?       ?      ? 
1 1 1  -11   55    8 o   9.8245   4.1688   0.4055   1.4254   0.4055   1.4254  ?   ?    9.8245   4.1688  ?   ?       ?      ? 
1 1 1  -11   55    9 f   19.801   6.0635   5.2869   2.6266   5.2869   2.6266  ?   ?    19.801   6.0635  ?   ?       ?      ? 
1 1 1  -11   55   10 o   8.3907   4.0836  -2.9737   2.1873  -2.9737   2.1873  ?   ?    8.3907   4.0836  ?   ?       ?      ? 
1 1 1  -11   55   11 f   13.616   5.1537   2.0644   1.9261   2.0644   1.9261  ?   ?    13.616   5.1537  ?   ?       ?      ? 
1 1 1  -11   55   12 o   15.935   7.2770   2.1504   5.2132   2.1504   5.2132  ?   ?    15.935   7.2770  ?   ?       ?      ? 
1 1 1  -11   55   13 f   17.135   6.2875   4.1472   2.8232   4.1472   2.8232  ?   ?    17.135   6.2875  ?   ?       ?      ? 
1 1 1  -11   56    1 o   13.009   5.1251   1.6957   1.9569   1.6957   1.9569  ?   ?    13.009   5.1251  ?   ?       ?      ? 
1 1 1  -11   56    2 o   18.214   6.0054   4.4298   2.5375   4.4298   2.5375  ?   ?    18.214   6.0054  ?   ?       ?      ? 
1 1 1  -11   56    3 f   29.232   3.7201   9.4833   2.1750   9.4833   2.1750  ?   ?    29.232   3.7201  ?   ?       ?      ? 
1 1 1  -11   56    4 o   14.439   5.6052   2.3501   2.3194   2.3501   2.3194  ?   ?    14.439   5.6052  ?   ?       ?      ? 
1 1 1  -11   56    5 o   11.970   5.1759   0.7066   2.2733   0.7066   2.2733  ?   ?    11.970   5.1759  ?   ?       ?      ? 
1 1 1  -11   56    6 o   17.068   5.2154   3.6772   1.9446   3.6772   1.9446  ?   ?    17.068   5.2154  ?   ?       ?      ? 
1 1 1  -11   56    7 o   9.8913   4.7534  -2.5528   2.7371  -2.5528   2.7371  ?   ?    9.8913   4.7534  ?   ?       ?      ? 
1 1 1  -11   56    8 o   10.410   4.7806  -0.6605   2.2856  -0.6605   2.2856  ?   ?    10.410   4.7806  ?   ?       ?      ? 
1 1 1  -11   56    9 o   13.344   5.0442   2.0060   1.8432   2.0060   1.8432  ?   ?    13.344   5.0442  ?   ?       ?      ? 
1 1 1  -11   57    1 o   15.015   5.1670   2.8170   1.8801   2.8170   1.8801  ?   ?    15.015   5.1670  ?   ?       ?      ? 
1 1 1  -11   57    2 o   16.917   6.3965   3.9690   2.9645   3.9690   2.9645  ?   ?    16.917   6.3965  ?   ?       ?      ? 
1 1 1  -11   57    3 o   11.011   5.1518  -1.0414   2.8140  -1.0414   2.8140  ?   ?    11.011   5.1518  ?   ?       ?      ? 
1 1 1  -11   57    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    0    1 o  206.394   3.2518  426.372   13.415  426.372   13.415  426.372   13.415  206.394   3.2518  206.394   3.2518 0.000000 0.000000 
1 1 1  -10    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    0    3 o  475.773   5.7963  2265.78   55.136  2265.78   55.136  2265.78   55.136  475.773   5.7963  475.773   5.7963 0.000000 0.000000 
1 1 1  -10    0    4 f  129.850   2.4150  168.800   6.2669  168.800   6.2669  168.800   6.2669  129.850   2.4150  129.850   2.4150 0.000000 0.000000 
1 1 1  -10    0    5 o  190.327   2.8898  362.539   10.995  362.539   10.995  362.539   10.995  190.327   2.8898  190.327   2.8898 0.000000 0.000000 
1 1 1  -10    0    6 o  432.921   5.6818  1875.99   49.177  1875.99   49.177  1875.99   49.177  432.921   5.6818  432.921   5.6818 0.000000 0.000000 
1 1 1  -10    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    0    8 o  124.560   2.1026  155.293   5.2347  155.293   5.2347  155.293   5.2347  124.560   2.1026  124.560   2.1026 0.000000 0.000000 
1 1 1  -10    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    0   13 o  281.028   3.5693  790.330   20.054  790.330   20.054  790.330   20.054  281.028   3.5693  281.028   3.5693 0.000000 0.000000 
1 1 1  -10    0   14 o  397.059   5.2434  1578.39   41.623  1578.39   41.623  1578.39   41.623  397.059   5.2434  397.059   5.2434 0.000000 0.000000 
1 1 1  -10    0   15 o   18.314   3.4855   3.6833   1.1459   3.6833   1.1459   3.6833   1.1459   18.314   3.4855   18.314   3.4855 0.000000 0.000000 
1 1 1  -10    0   16 o  403.284   5.3419  1628.80   43.069  1628.80   43.069  1628.80   43.069  403.284   5.3419  403.284   5.3419 0.000000 0.000000 
1 1 1  -10    0   17 o  179.079   2.5555  320.981   9.1484  320.981   9.1484  320.981   9.1484  179.079   2.5555  179.079   2.5555 0.000000 0.000000 
1 1 1  -10    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    0   19 o   84.249   1.9367   71.108   3.2594   71.108   3.2594   71.108   3.2594   84.249   1.9367   84.249   1.9367 0.000000 0.000000 
1 1 1  -10    0   20 o  474.883   6.1109  2262.09   58.018  2262.09   58.018  2262.09   58.018  474.883   6.1109  474.883   6.1109 0.000000 0.000000 
1 1 1  -10    0   21 o  169.122   2.6289  286.381   8.8873  286.381   8.8873  286.381   8.8873  169.122   2.6289  169.122   2.6289 0.000000 0.000000 
1 1 1  -10    0   22 o  306.349   3.9369  939.991   24.112  939.991   24.112  939.991   24.112  306.349   3.9369  306.349   3.9369 0.000000 0.000000 
1 1 1  -10    0   23 o  123.628   2.1285  153.035   5.2593  153.035   5.2593  153.035   5.2593  123.628   2.1285  123.628   2.1285 0.000000 0.000000 
1 1 1  -10    0   24 o   74.809   1.7515   56.073   2.6173   56.073   2.6173   56.073   2.6173   74.809   1.7515   74.809   1.7515 0.000000 0.000000 
1 1 1  -10    0   25 o   85.090   1.8414   72.533   3.1304   72.533   3.1304   72.533   3.1304   85.090   1.8414   85.090   1.8414 0.000000 0.000000 
1 1 1  -10    0   26 o   51.350   2.1227   26.521   2.1719   26.521   2.1719   26.521   2.1719   51.350   2.1227   51.350   2.1227 0.000000 0.000000 
1 1 1  -10    0   27 o   32.372   2.2277   10.638   1.4285   10.638   1.4285   10.638   1.4285   32.372   2.2277   32.372   2.2277 0.000000 0.000000 
1 1 1  -10    0   28 o  112.648   2.0687  127.168   4.6571  127.168   4.6571  127.168   4.6571  112.648   2.0687  112.648   2.0687 0.000000 0.000000 
1 1 1  -10    0   29 o   9.2204   5.1449   1.1858   1.3947   1.1858   1.3947   1.1858   1.3947   9.2204   5.1449   9.2204   5.1449 0.000000 0.000000 
1 1 1  -10    0   30 o   15.375   4.7393   2.9645   1.2718   2.9645   1.2718   2.9645   1.2718   15.375   4.7393   15.375   4.7393 0.000000 0.000000 
1 1 1  -10    0   31 o   81.187   1.7651   66.109   2.8631   66.109   2.8631   66.109   2.8631   81.187   1.7651   81.187   1.7651 0.000000 0.000000 
1 1 1  -10    0   32 o   6.7692   4.1257   0.4485   1.0291   0.4485   1.0291   0.4485   1.0291   6.7692   4.1257   6.7692   4.1257 0.000000 0.000000 
1 1 1  -10    0   33 o   37.737   1.8699   14.380   1.4039   14.380   1.4039   14.380   1.4039   37.737   1.8699   37.737   1.8699 0.000000 0.000000 
1 1 1  -10    0   34 o  100.028   2.1597  100.590   4.3162  100.590   4.3162  100.590   4.3162  100.028   2.1597  100.028   2.1597 0.000000 0.000000 
1 1 1  -10    0   35 o   28.940   3.2837   8.7859   1.8586   8.7859   1.8586   8.7859   1.8586   28.940   3.2837   28.940   3.2837 0.000000 0.000000 
1 1 1  -10    0   36 o   83.306   2.1679   69.968   3.6065   69.968   3.6065   69.968   3.6065   83.306   2.1679   83.306   2.1679 0.000000 0.000000 
1 1 1  -10    0   37 o   42.882   2.5219   18.751   2.1473   18.751   2.1473   18.751   2.1473   42.882   2.5219   42.882   2.5219 0.000000 0.000000 
1 1 1  -10    0   38 o   63.294   1.8966   40.421   2.3962   40.421   2.3962   40.421   2.3962   63.294   1.8966   63.294   1.8966 0.000000 0.000000 
1 1 1  -10    0   39 o   82.103   2.0570   68.143   3.3731   68.143   3.3731   68.143   3.3731   82.103   2.0570   82.103   2.0570 0.000000 0.000000 
1 1 1  -10    0   40 o   26.295   3.4016   7.2131   1.7910   7.2131   1.7910   7.2131   1.7910   26.295   3.4016   26.295   3.4016 0.000000 0.000000 
1 1 1  -10    0   41 o   33.280   2.7646   11.542   1.8155   11.542   1.8155   11.542   1.8155   33.280   2.7646   33.280   2.7646 0.000000 0.000000 
1 1 1  -10    0   42 o   12.609   5.9718   2.5866   1.6957   2.5866   1.6957   2.5866   1.6957   12.609   5.9718   12.609   5.9718 0.000000 0.000000 
1 1 1  -10    0   43 o   18.279   5.7487   4.5128   1.8401   4.5128   1.8401   4.5128   1.8401   18.279   5.7487   18.279   5.7487 0.000000 0.000000 
1 1 1  -10    0   44 o   6.1886   4.2411  -0.6083   1.5882  -0.6083   1.5882  -0.6083   1.5882   6.1886   4.2411   6.1886   4.2411 0.000000 0.000000 
1 1 1  -10    1    1 o  677.079   11.177   0.0000   0.0000  ?   ?   4602.44  151.357  ?   ?   677.079   11.177      ?      ? 
1 1 1  -10    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    1    3 o  243.565   2.3354  583.194   7.9102  704.606   18.420  491.811   13.864  265.395   3.4702  221.735   3.1262 43.66011 4.670751 
1 1 1  -10    1    4 o  125.286   1.4841  156.762   2.6063  159.867   5.6832  154.131   4.8138  126.429   2.2476  124.143   1.9388 2.286263 2.968278 
1 1 1  -10    1    5 o  108.621   1.3346  117.179   2.0367  132.120   4.4698  104.672   3.7417  114.938   1.9444  102.305   1.8287 12.63293 2.669261 
1 1 1  -10    1    6 o  134.981   1.5725  175.599   2.8936  138.968   4.7954  231.331   7.2960  117.878   2.0340  152.084   2.3987 -34.20567 3.144995 
1 1 1  -10    1    7 f  290.494   2.7647  844.475   11.347  832.935   23.169  855.551   22.238  288.545   4.0148  292.442   3.8022 -3.897491 5.529464 
1 1 1  -10    1    8 o  468.627   5.8021  2198.07   54.381  2198.07   54.381  ?   ?   468.627   5.8021  ?   ?       ?      ? 
1 1 1  -10    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    1   12 f  360.140   4.6755  1292.99   23.702  1409.18   51.198  1192.83   44.132  375.123   6.8241  345.157   6.3931 29.96597 9.350956 
1 1 1  -10    1   13 o  348.143   3.1916  1212.95   15.705  1152.24   31.024  1275.19   31.804  339.317   4.5716  356.969   4.4548 -17.65250 6.383115 
1 1 1  -10    1   14 o  158.279   1.7846  248.884   3.9691  221.961   7.2991  280.974   8.6999  148.963   2.4500  167.596   2.5955 -18.63374 3.569161 
1 1 1  -10    1   15 o  498.578   4.3041  2483.10   30.188  2360.60   56.242  2625.04   65.166  485.396   5.7934  511.760   6.3669 -26.36395 8.608191 
1 1 1  -10    1   16 o  417.286   3.6600  1745.49   21.572  1786.63   42.332  1702.73   43.988  422.327   5.0118  412.245   5.3352 10.08267 7.319967 
1 1 1  -10    1   17 o  235.370   2.2253  554.344   7.4056  539.510   14.589  569.638   15.040  232.173   3.1418  238.567   3.1523 -6.393723 4.450593 
1 1 1  -10    1   18 o   86.764   1.1683   75.212   1.4319   78.947   2.9737   71.743   2.7617   88.839   1.6736   84.689   1.6305 4.149483 2.336591 
1 1 1  -10    1   19 o  196.554   2.1833  386.559   6.0643  364.305   11.836  409.940   12.435  190.755   3.1025  202.353   3.0727 -11.59735 4.366591 
1 1 1  -10    1   20 o  108.851   1.5196  118.580   2.3379  117.627   4.7585  119.501   4.5957  108.420   2.1945  109.283   2.1027 -0.8631897 3.039244 
1 1 1  -10    1   21 o  391.121   3.4508  1532.08   19.037  1459.69   36.117  1612.75   40.255  381.414   4.7347  400.828   5.0215 -19.41403 6.901679 
1 1 1  -10    1   22 o  273.750   3.6230   0.0000   0.0000  ?   ?   750.784   19.836  ?   ?   273.750   3.6230      ?      ? 
1 1 1  -10    1   23 o  125.136   1.4615  154.949   2.5604  183.838   5.7477  131.743   4.6172  135.533   2.1204  114.739   2.0121 20.79481 2.923098 
1 1 1  -10    1   24 f  171.305   1.8150  293.503   4.3779  299.858   9.3143  287.868   8.2606  173.042   2.6913  169.568   2.4358 3.473267 3.629919 
1 1 1  -10    1   25 o   69.975   1.1865   49.061   1.1684   47.862   2.4576   50.147   2.2272   69.156   1.7768   70.794   1.5730 -1.637688 2.373088 
1 1 1  -10    1   26 o  163.171   1.8179  266.578   4.1921  256.939   8.1500  276.787   8.6323  160.139   2.5447  166.202   2.5969 -6.063583 3.635845 
1 1 1  -10    1   27 o   81.221   1.2598   65.681   1.4393   75.507   3.1150   57.241   2.6757   86.835   1.7936   75.607   1.7695 11.22794 2.519574 
1 1 1  -10    1   28 o  126.575   1.4707  160.536   2.6319  165.488   5.3576  155.753   5.1732  128.493   2.0848  124.658   2.0750 3.835335 2.941397 
1 1 1  -10    1   29 o   37.647   1.4969   13.837   0.7747   17.326   1.8924   11.419   1.3117   41.549   2.2773   33.746   1.9435 7.802097 2.993876 
1 1 1  -10    1   30 o   36.237   1.4190   13.006   0.7135   14.721   1.6620   11.717   1.2503   38.292   2.1701   34.181   1.8289 4.110645 2.838017 
1 1 1  -10    1   31 o  153.720   1.6808  237.566   3.6524  242.249   7.4680  233.085   7.1485  155.191   2.4061  152.249   2.3477 2.942398 3.361645 
1 1 1  -10    1   32 o   43.880   1.3094   19.330   0.8125   19.519   1.6312   19.142   1.6189   44.095   1.8497   43.665   1.8538 0.4292526 2.618774 
1 1 1  -10    1   33 o   22.609   1.9112   5.1997   0.6036   4.6848   1.2718   5.6648   1.1489   21.514   2.9558   23.704   2.4235 -2.190163 3.822322 
1 1 1  -10    1   34 o   16.812   2.8400   3.0332   0.6786   2.1320   1.5974   3.6987   1.1796   14.545   4.7649   19.078   3.0916 -4.533561 5.679982 
1 1 1  -10    1   35 o   69.843   1.4503   48.829   1.4210   54.989   3.1488   43.764   2.5897   73.800   2.1333   65.885   1.9653 7.914459 2.900610 
1 1 1  -10    1   36 o   35.487   1.4320   12.795   0.7119   13.756   1.3609   11.741   1.4930   36.924   1.8428   34.050   2.1923 2.874428 2.863972 
1 1 1  -10    1   37 o   11.860   3.2025   0.9165   0.7941   1.7633   1.3916  -0.2089   1.8493   13.198   4.4474   10.521   4.6091 2.676728 6.404916 
1 1 1  -10    1   38 o   36.213   1.6320   13.360   0.8345   12.285   1.6374   14.478   1.7019   34.712   2.3585   37.714   2.2563 -3.002319 3.263964 
1 1 1  -10    1   39 o   27.219   2.3007   7.6503   0.8692   8.6385   2.0183   6.9028   1.5268   28.642   3.5233   25.795   2.9594 2.846746 4.601302 
1 1 1  -10    1   40 o   18.154   3.0537   3.7042   0.7763   2.9645   1.4838   4.5158   1.6282   16.190   4.4478   20.117   4.1853 -3.927509 6.107308 
1 1 1  -10    1   41 f   63.031   1.5610   40.903   1.3877   37.131   2.7525   44.737   2.7986   60.029   2.2927   66.033   2.1191 -6.004402 3.121996 
1 1 1  -10    1   42 o   63.700   1.4039   41.735   1.2569   35.383   2.4422   48.470   2.5897   58.614   2.0833   68.786   1.8824 -10.17185 2.807809 
1 1 1  -10    1   43 o   13.940   3.4824   2.0875   0.9248   3.1212   1.6773   0.8172   2.0613   16.050   4.8318   11.831   5.0163 4.218406 6.964848 
1 1 1  -10    1   44 o   18.294   3.1211   3.9285   0.7821   4.9920   1.8616   3.1580   1.3486   20.246   4.6864   16.343   4.1235 3.903448 6.242265 
1 1 1  -10    2    1 o  270.239   2.4876  724.661   9.3992  664.513   16.927  799.764   21.135  257.738   3.2837  282.740   3.7376 -25.00125 4.975173 
1 1 1  -10    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    2    3 o  382.995   3.3758  1467.51   18.279  1444.56   35.872  1491.35   37.269  379.945   4.7206  386.045   4.8271 -6.099487 6.751688 
1 1 1  -10    2    4 o  429.801   3.8734  1847.91   23.527  1957.20   48.200  1743.69   45.960  442.211   5.4498  417.391   5.5056 24.81964 7.746805 
1 1 1  -10    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    2    6 o  534.340   5.7097  2770.31   39.081  3220.25  109.824  2521.74   60.672  566.757   9.6888  501.923   6.0440 64.83405 11.41939 
1 1 1  -10    2    7 o  584.905   6.9816  3422.86   57.607  3255.95  109.425  3608.43  121.651  569.918   9.6000  599.891   10.139 -29.97253 13.96311 
1 1 1  -10    2    8 o  113.852   1.3640  128.572   2.1647  140.535   4.9213  119.178   3.8646  118.540   2.0758  109.164   1.7701 9.376335 2.728026 
1 1 1  -10    2    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    2   12 o  367.504   4.7847  1351.55   35.168  1351.55   35.168  ?   ?   367.504   4.7847  ?   ?       ?      ? 
1 1 1  -10    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    2   14 o  257.237   2.4732  661.182   8.9800  687.765   18.816  636.911   17.179  262.172   3.5885  252.301   3.4044 9.870987 4.946413 
1 1 1  -10    2   15 f  320.708   3.0569  1029.70   13.863  1047.03   27.746  1012.40   27.706  323.407   4.2897  318.009   4.3562 5.397125 6.113760 
1 1 1  -10    2   16 o  325.550   2.9373  1060.25   13.503  1035.53   26.001  1086.95   28.090  321.617   4.0423  329.484   4.2628 -7.867096 5.874644 
1 1 1  -10    2   17 o  145.385   1.6864  211.090   3.4598  221.936   7.2806  201.268   6.5925  148.936   2.4442  141.835   2.3240 7.100845 3.372718 
1 1 1  -10    2   18 o  209.561   2.1081  440.074   6.2068  432.076   13.207  447.166   11.710  207.749   3.1785  211.374   2.7701 -3.624817 4.216173 
1 1 1  -10    2   19 o  142.466   1.8305  203.413   3.6637  207.544   6.9212  198.768   7.7844  144.013   2.4030  140.919   2.7620 3.093994 3.661032 
1 1 1  -10    2   20 o  224.542   2.3200  505.003   7.3659  515.411   14.727  494.589   14.736  226.860   3.2459  222.223   3.3157 4.636749 4.639971 
1 1 1  -10    2   21 o  145.652   1.6319  212.217   3.3600  220.729   6.8690  204.067   6.5771  148.510   2.3126  142.795   2.3030 5.714890 3.263764 
1 1 1  -10    2   22 o   78.975   1.8878   62.990   2.0711   56.758   4.4667   68.377   3.8615   75.291   2.9663   82.658   2.3358 -7.367035 3.775565 
1 1 1  -10    2   23 o   45.915   1.3479   21.403   0.8563   26.453   1.7111   16.343   1.7142   51.420   1.6639   40.410   2.1210 11.00942 2.695710 
1 1 1  -10    2   24 o  159.088   1.7857  250.903   3.9773  287.124   8.9272  221.798   7.1731  169.332   2.6360  148.844   2.4096 20.48792 3.571376 
1 1 1  -10    2   25 o   46.695   1.2003   21.818   0.7925   21.857   1.6036   21.780   1.5667   46.735   1.7156   46.654   1.6791 0.8148956E-01 2.400548 
1 1 1  -10    2   26 o  187.164   1.9752  349.589   5.2063  384.123   11.204  319.611   9.7259  195.750   2.8617  178.578   2.7232 17.17212 3.950311 
1 1 1  -10    2   27 o   28.957   1.7925   8.8412   0.6830   11.861   1.3087   5.5450   1.4285   34.413   1.9014   23.501   3.0392 10.91211 3.585016 
1 1 1  -10    2   28 o  171.131   1.9028  291.895   4.5746  258.742   8.4019  331.521   10.042  160.559   2.6165  181.704   2.7634 -21.14488 3.805552 
1 1 1  -10    2   29 o  122.531   1.4525  150.640   2.5113  151.975   4.8507  149.207   5.2070  123.109   1.9701  121.953   2.1348 1.155396 2.904959 
1 1 1  -10    2   30 o   49.361   1.2163   24.724   0.8334   21.108   1.7572   27.986   1.5852   45.872   1.9153   52.851   1.4996 -6.979538 2.432563 
1 1 1  -10    2   31 o  106.528   1.4485  113.820   2.1796  108.024   4.2025  120.066   4.5281  103.719   2.0259  109.337   2.0707 -5.618294 2.896925 
1 1 1  -10    2   32 o   96.311   1.4310   93.394   1.9331   90.354   4.1257   96.074   3.6372   94.798   2.1761   97.824   1.8591 -3.025993 2.862062 
1 1 1  -10    2   33 o   47.405   1.5221   22.501   1.0137   26.711   2.1873   18.865   1.8893   51.520   2.1227   43.290   2.1821 8.230488 3.044269 
1 1 1  -10    2   34 o   72.264   1.3027   52.177   1.2954   55.096   3.0443   50.015   2.2548   73.960   2.0581   70.568   1.5976 3.392296 2.605417 
1 1 1  -10    2   35 o   63.039   1.2355   39.953   1.1001   42.940   2.2764   37.159   2.1289   65.318   1.7425   60.760   1.7519 4.558220 2.470933 
1 1 1  -10    2   36 o   45.168   1.3201   20.585   0.8429   20.887   1.7234   20.297   1.6497   45.485   1.8944   44.851   1.8391 0.6346245 2.640283 
1 1 1  -10    2   37 o   53.865   1.3994   29.308   1.0535   29.921   2.3255   28.800   1.9261   54.326   2.1403   53.404   1.8034 0.9219475 2.798758 
1 1 1  -10    2   38 o   32.231   1.8415   10.621   0.8381   11.455   1.7449   9.8488   1.6128   33.447   2.6085   31.015   2.6000 2.431696 3.682979 
1 1 1  -10    2   39 o   78.228   1.4244   62.473   1.5677   67.722   3.0751   57.013   3.1979   81.676   1.8825   74.779   2.1383 6.897491 2.848844 
1 1 1  -10    2   40 o   31.028   1.9886   9.8605   0.8610   11.532   1.9692   8.5617   1.5299   33.275   2.9589   28.782   2.6577 4.492973 3.977258 
1 1 1  -10    2   41 o   54.598   1.6641   30.640   1.2708   29.264   2.3132   32.317   2.8201   53.373   2.1670   55.823   2.5259 -2.450264 3.328113 
1 1 1  -10    2   42 f   19.182   3.2949   4.3621   0.8948   3.2717   1.7050   5.5665   1.8831   16.511   4.8482   21.853   4.4631 -5.341881 6.589716 
1 1 1  -10    2   43 o   13.168   3.3229   1.6975   0.8454   3.1734   1.7695   0.3471   1.6189   16.109   4.9858   10.227   4.3942 5.882105 6.645846 
1 1 1  -10    2   44 o   16.484   3.2189   3.1558   0.8965   0.8509   1.7111   5.6924   1.8831   11.132   4.6366   21.836   4.4663 -10.70367 6.437828 
1 1 1  -10    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    3    2 o  456.418   4.1106  2074.25   26.309  1942.65   48.117  2233.01   58.048  440.557   5.4609  472.278   6.1456 -31.72128 8.221287 
1 1 1  -10    3    3 o  444.561   3.8488  1969.94   24.091  2137.88   51.908  1824.49   44.956  462.157   5.6158  426.966   5.2645 35.19107 7.697572 
1 1 1  -10    3    4 f  416.853   3.7864  1734.35   22.256  1851.69   47.290  1630.04   42.040  430.126   5.4973  403.580   5.2084 26.54590 7.572814 
1 1 1  -10    3    5 o  496.426   6.0089  2469.22   42.182  2479.45   85.076  2459.17   83.666  497.439   8.5514  495.413   8.4441 2.026215 12.01784 
1 1 1  -10    3    6 o  364.156   4.0122  1330.21   19.704  1310.45   47.665  1344.13   33.589  361.792   6.5874  366.521   4.5822 -4.729401 8.024318 
1 1 1  -10    3    7 o  195.209   1.9638  378.489   5.3865  336.255   9.9041  428.845   11.809  183.355   2.7008  207.064   2.8515 -23.70862 3.927506 
1 1 1  -10    3    8 o  700.846   7.0679  4953.07   67.003  4759.02  159.560  5093.56  115.507  688.623   11.585  713.067   8.0993 -24.44397 14.13578 
1 1 1  -10    3    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    3   12 o  553.038   5.7579  3091.01   43.482  2888.72  100.178  3246.15   76.831  536.734   9.3322  569.342   6.7473 -32.60858 11.51589 
1 1 1  -10    3   13 o  170.900   1.8432  291.880   4.4511  275.804   8.6415  308.957   9.1791  166.052   2.6021  175.749   2.6114 -9.696838 3.686497 
1 1 1  -10    3   14 o  632.869   5.1945  4005.84   46.322  3817.79   87.214  4218.87   98.795  617.129   7.0661  648.609   7.6160 -31.47937 10.38906 
1 1 1  -10    3   15 f  427.591   5.3326   0.0000   0.0000  ?   ?   1831.38   45.604  ?   ?   427.591   5.3326      ?      ? 
1 1 1  -10    3   16 o  213.362   2.1254  454.322   6.3816  476.292   13.720  435.216   11.932  218.166   3.1443  208.559   2.8605 9.607025 4.250769 
1 1 1  -10    3   17 o  132.958   1.6560  176.310   3.0975  186.277   6.6847  167.703   5.7723  136.446   2.4496  129.471   2.2292 6.974869 3.312044 
1 1 1  -10    3   18 o   35.604   1.2567   12.722   0.5913   20.456   1.3578   6.7553   1.0476   45.223   1.5012   25.985   2.0157 19.23799 2.513303 
1 1 1  -10    3   19 o  118.563   1.4873  140.818   2.4892  146.823   4.8968  134.609   5.0627  121.140   2.0211  115.987   2.1824 5.153122 2.974546 
1 1 1  -10    3   20 o  278.059   2.7641  774.810   10.869  781.793   21.851  767.898   21.627  279.305   3.9117  276.813   3.9064 2.492340 5.528230 
1 1 1  -10    3   21 o   35.877   1.2952   12.455   0.6351   8.5494   1.0752   18.091   1.5514   29.232   1.8391   42.523   1.8241 -13.29099 2.590321 
1 1 1  -10    3   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    3   23 o  223.436   2.1938  499.863   6.9288  513.527   14.196  486.835   13.535  226.413   3.1349  220.458   3.0698 5.954926 4.387632 
1 1 1  -10    3   24 o  144.377   1.6095  208.063   3.2769  231.650   6.9243  186.873   6.2208  152.123   2.2759  136.632   2.2765 15.49130 3.219011 
1 1 1  -10    3   25 o   13.377   2.7801   1.8097   0.5519   1.9538   1.2687   1.6988   0.9769   13.907   4.2054   12.848   3.6373 1.058736 5.560174 
1 1 1  -10    3   26 o   99.307   1.3685   97.751   1.9048   83.058   3.4591  115.759   4.2394   91.086   1.8988  107.528   1.9713 -16.44182 2.737037 
1 1 1  -10    3   27 o   62.579   1.1569   39.091   1.0181   41.091   2.1995   37.368   1.8954   64.061   1.7168   61.097   1.5512 2.963879 2.313746 
1 1 1  -10    3   28 o   66.584   1.2398   44.059   1.1506   40.980   2.0552   47.975   2.6143   63.971   1.6063   69.197   1.8890 -5.225975 2.479645 
1 1 1  -10    3   29 o   80.680   1.1553   64.778   1.3098   75.722   2.8539   55.496   2.4207   86.935   1.6414   74.425   1.6263 12.50950 2.310622 
1 1 1  -10    3   30 o   65.840   1.2116   43.005   1.1126   38.845   1.9814   48.332   2.5375   62.259   1.5913   69.422   1.8276 -7.163177 2.423275 
1 1 1  -10    3   31 o   33.837   1.3807   11.481   0.6597   12.500   1.3670   10.531   1.2749   35.287   1.9370   32.387   1.9682 2.900517 2.761482 
1 1 1  -10    3   32 o   60.526   1.1897   36.613   1.0145   41.401   2.1627   32.382   1.9108   64.239   1.6833   56.813   1.6816 7.426472 2.379378 
1 1 1  -10    3   33 o   35.237   1.6895   12.680   0.8262   14.749   1.5974   10.463   1.7111   38.287   2.0862   32.187   2.6581 6.099701 3.378953 
1 1 1  -10    3   34 o   10.467   2.9716   0.5481   0.6728   0.8571   1.4131   0.2673   1.2841   11.250   4.3735   9.6842   4.0240 1.565989 5.943124 
1 1 1  -10    3   35 o   53.907   1.3062   29.338   0.9893   34.124   2.0306   24.791   1.9292   58.225   1.7437   49.589   1.9452 8.636284 2.612377 
1 1 1  -10    3   36 o   80.309   1.2948   64.995   1.4677   62.853   2.8078   67.341   3.0751   78.945   1.7783   81.674   1.8825 -2.728508 2.589674 
1 1 1  -10    3   37 o   21.968   2.7259   5.1321   0.8121   7.1424   1.7633   3.4161   1.5053   26.279   3.3550   17.657   4.2972 8.622589 5.451779 
1 1 1  -10    3   38 o   39.354   1.5568   15.720   0.8645   14.248   1.6527   17.335   1.8125   37.424   2.2081   41.284   2.1951 -3.860107 3.113607 
1 1 1  -10    3   39 o   26.068   2.2330   7.1028   0.8127   7.2837   1.5053   6.8905   1.7664   26.533   2.8366   25.603   3.4496 0.9303226 4.466083 
1 1 1  -10    3   40 o   11.531   3.4366   0.5231   0.9592   0.8049   1.9231   0.2427   1.9139   11.967   4.9456   11.096   4.7729 0.8718109 6.873110 
1 1 1  -10    3   41 o   12.219   3.1657   1.3037   0.7533   0.3041   1.4254   2.4238   1.5974   9.8270   4.1692   14.611   4.7649 -4.784413 6.331411 
1 1 1  -10    3   42 o   69.234   1.5637   49.340   1.4716   51.084   3.5389   48.098   2.5190   69.922   2.5306   68.547   1.8375 1.374786 3.127369 
1 1 1  -10    3   43 o   9.5500   2.8880  -0.7411   0.8320   1.2902   1.4408  -3.5174   1.9692   11.591   4.4368   7.5087   3.6982 4.082608 5.775952 
1 1 1  -10    3   44 o   14.524   3.5790   2.4012   0.9047   3.9782   2.1412   1.2472   1.5667   17.456   5.5011   11.592   4.5799 5.863397 7.158001 
1 1 1  -10    4    1 o  506.135   5.5281  2546.07   37.264  2466.41   61.541  2668.34   94.461  496.348   6.1994  515.921   9.1546 -19.57346 11.05618 
1 1 1  -10    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    4    3 o   72.324   1.1225   52.212   1.1460   56.767   2.3962   48.037   2.1965   75.341   1.5902   69.306   1.5846 6.035332 2.244941 
1 1 1  -10    4    4 o  569.688   10.084   0.0000   0.0000  ?   ?   3254.69  114.893  ?   ?   569.688   10.084      ?      ? 
1 1 1  -10    4    5 o  240.920   2.3204  578.425   7.8790  528.832   14.813  634.776   16.831  229.931   3.2212  251.910   3.3408 -21.97835 4.640803 
1 1 1  -10    4    6 o  176.260   2.4468  300.125   4.9314  340.104   16.294  282.774   7.0717  184.371   4.4188  168.149   2.1028 16.22232 4.893600 
1 1 1  -10    4    7 o  556.222   6.6507  3088.70   52.100  2857.08   97.413  3355.02  112.005  533.932   9.1222  578.512   9.6804 -44.58002 13.30136 
1 1 1  -10    4    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    4   10 o  349.116   3.6995  1191.35   17.052  1091.78   27.436  1354.88   45.057  330.340   4.1527  367.892   6.1237 -37.55228 7.398932 
1 1 1  -10    4   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    4   12 o  212.164   2.0987  450.182   6.2936  473.481   12.795  427.628   12.386  217.566   2.9405  206.762   2.9953 10.80399 4.197400 
1 1 1  -10    4   13 o   46.515   1.2162   19.527   0.7296   12.079   1.1059   33.967   2.1443   34.753   1.5911   58.277   1.8397 -23.52413 2.432302 
1 1 1  -10    4   14 o  162.053   1.6607  258.683   3.7505  309.402   8.6415  219.792   6.6263  175.872   2.4568  148.235   2.2351 27.63635 3.321331 
1 1 1  -10    4   15 o  225.288   2.2395  507.405   7.1291  487.160   13.821  528.973   14.724  220.652   3.1318  229.924   3.2019 -9.271347 4.478930 
1 1 1  -10    4   16 o  130.360   2.1881   0.0000   0.0000  ?   ?   169.995   5.7047  ?   ?   130.360   2.1881      ?      ? 
1 1 1  -10    4   17 o   93.371   1.1462   85.316   1.4814   70.889   2.5559  105.204   3.5236   84.187   1.5180  102.554   1.7179 -18.36783 2.292492 
1 1 1  -10    4   18 o   95.770   1.3515   91.470   1.8116   95.174   3.9997   88.403   3.3116   97.534   2.0504   94.006   1.7614 3.527473 2.703098 
1 1 1  -10    4   19 o  302.318   2.8066  910.545   11.923  1000.62   26.084  834.708   21.962  315.986   4.1275  288.650   3.8042 27.33615 5.613193 
1 1 1  -10    4   20 o   73.101   1.5486   0.0000   0.0000  ?   ?    53.456   2.2641  ?   ?    73.101   1.5486      ?      ? 
1 1 1  -10    4   21 o   63.230   1.1642   40.069   1.0383   43.131   2.0675   36.981   2.0859   65.662   1.5743   60.798   1.7154 4.863525 2.328330 
1 1 1  -10    4   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    4   23 o   62.658   1.1534   39.240   1.0183   40.053   2.1565   38.514   1.9292   63.271   1.7042   62.046   1.5547 1.224800 2.306809 
1 1 1  -10    4   24 o  208.015   2.0349  431.410   5.9454  463.432   12.998  404.413   10.958  215.079   3.0216  200.951   2.7265 14.12775 4.069855 
1 1 1  -10    4   25 o  171.075   1.8817  291.733   4.5278  268.806   8.3896  318.615   9.8365  163.820   2.5606  178.330   2.7580 -14.51003 3.763391 
1 1 1  -10    4   26 o   97.532   1.4136   95.345   1.9361   96.777   3.6434   93.720   4.1318   98.323   1.8528   96.741   2.1355 1.582108 2.827221 
1 1 1  -10    4   27 o  107.338   1.4117  115.264   2.1369  111.919   4.0612  118.979   4.5097  105.704   1.9210  108.972   2.0692 -3.268211 2.823458 
1 1 1  -10    4   28 o  155.019   1.7124  240.100   3.7378  222.139   6.9765  260.828   8.0517  148.816   2.3440  161.223   2.4971 -12.40623 3.424871 
1 1 1  -10    4   29 o  172.864   1.7803  300.216   4.3515  306.515   8.6968  293.907   8.7091  174.688   2.4892  171.040   2.5459 3.647766 3.560628 
1 1 1  -10    4   30 o   51.446   1.1442   26.542   0.8317   25.206   1.6620   27.881   1.6650   50.146   1.6571   52.746   1.5783 -2.600296 2.288499 
1 1 1  -10    4   31 o   11.430   2.8207   0.9570   0.6153   1.7848   0.9892  -0.4055   1.6282   13.078   3.6465   9.7811   4.3045 3.297040 5.641441 
1 1 1  -10    4   32 o   85.245   1.3213   72.956   1.5903   72.831   3.0781   73.089   3.2901   85.181   1.8068   85.309   1.9283 -0.1284866 2.642569 
1 1 1  -10    4   33 o   70.332   1.2854   49.550   1.2749   54.967   2.6972   44.694   2.4177   73.965   1.8233   66.698   1.8124 7.266930 2.570827 
1 1 1  -10    4   34 o   87.364   1.4847   75.963   1.8105   66.506   3.2225   88.090   4.1318   81.271   1.9826   93.456   2.2106 -12.18504 2.969378 
1 1 1  -10    4   35 o   44.304   1.6128   19.756   0.9999   21.009   2.2211   18.730   1.8186   45.540   2.4385   43.068   2.1113 2.472019 3.225552 
1 1 1  -10    4   36 o   31.660   1.8783   10.246   0.8017   10.393   1.3701   10.039   1.9323   32.038   2.1382   31.281   3.0886 0.7577724 3.756546 
1 1 1  -10    4   37 o   25.278   2.1224   6.5635   0.7583   6.7492   1.5544   6.3867   1.4807   25.619   3.0337   24.936   2.9690 0.6830215 4.244754 
1 1 1  -10    4   38 o   50.850   1.6126   26.336   1.1595   27.034   2.3470   25.654   2.2917   51.517   2.2779   50.183   2.2833 1.333668 3.225293 
1 1 1  -10    4   39 o   39.477   1.6094   15.930   0.8983   16.306   1.8278   15.566   1.7664   39.931   2.2887   39.024   2.2632 0.9074478 3.218786 
1 1 1  -10    4   40 o   11.855   3.2795   0.8373   0.8632   1.9661   1.6282  -0.4362   1.8371   13.711   4.7997   9.9989   4.4702 3.712052 6.558957 
1 1 1  -10    4   41 f   64.014   1.5803   42.155   1.4298   40.587   2.7863   43.807   2.9368   62.806   2.2182   65.222   2.2514 -2.415768 3.160547 
1 1 1  -10    4   42 o   12.532   3.1781   1.2924   0.8372  -0.5990   1.9261   2.7464   1.4807   9.7994   4.4600   15.264   4.5286 -5.464333 6.356104 
1 1 1  -10    4   43 o   34.219   2.1615   12.311   1.0248   10.353   1.7756   14.985   2.4238   31.218   2.8439   37.221   3.2560 -6.003094 4.323092 
1 1 1  -10    4   44 o   37.336   2.3147   15.288   1.1595   15.692   1.9907   14.724   2.7771   38.523   2.5837   36.148   3.8412 2.374859 4.629336 
1 1 1  -10    5    1 o  320.824   2.8200  1026.30   12.743  1098.46   27.332  963.252   23.876  331.350   4.1243  310.297   3.8472 21.05276 5.640089 
1 1 1  -10    5    2 o  617.748   10.319  3827.68  127.488  3827.68  127.488  ?   ?   617.748   10.319  ?   ?       ?      ? 
1 1 1  -10    5    3 o  399.215   3.4661  1584.08   19.437  1770.58   42.695  1428.22   35.681  420.631   5.0751  377.800   4.7222 42.83084 6.932239 
1 1 1  -10    5    4 o  162.709   1.7289  261.440   3.9193  300.116   9.0102  231.665   6.9366  173.223   2.6007  152.195   2.2788 21.02768 3.457896 
1 1 1  -10    5    5 o  332.260   3.0081  1104.38   14.133  1120.40   28.591  1088.71   27.949  334.642   4.2719  329.878   4.2363 4.764404 6.016235 
1 1 1  -10    5    6 o  167.580   1.9160  287.164   4.3418  241.312   9.8273  323.457   7.7783  155.322   3.1635  179.838   2.1626 -24.51637 3.832069 
1 1 1  -10    5    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    5    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    5    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    5   10 o  659.456   7.7306  4356.19  101.960  4356.19  101.960  ?   ?   659.456   7.7306  ?   ?       ?      ? 
1 1 1  -10    5   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    5   12 o  708.258   8.2042  5027.63  116.214  5027.63  116.214  ?   ?   708.258   8.2042  ?   ?       ?      ? 
1 1 1  -10    5   13 o  374.800   4.5064  1405.94   33.780  1405.94   33.780  ?   ?   374.800   4.5064  ?   ?       ?      ? 
1 1 1  -10    5   14 o  252.705   2.4206  638.730   8.6472  613.023   16.951  665.499   17.652  247.517   3.4243  257.893   3.4223 -10.37654 4.841246 
1 1 1  -10    5   15 o  106.372   1.3358  108.974   1.9326   86.981   3.1887  142.811   4.9060   93.255   1.7097  119.488   2.0529 -26.23312 2.671608 
1 1 1  -10    5   16 o  112.513   1.4023  126.451   2.2249  141.929   4.6418  112.202   4.2731  119.117   1.9484  105.909   2.0174 13.20805 2.804653 
1 1 1  -10    5   17 o  129.323   1.4777  166.264   2.6696  156.079   4.8138  178.944   5.9935  124.909   1.9269  133.737   2.2408 -8.828072 2.955357 
1 1 1  -10    5   18 o  198.336   2.1374  391.472   5.9615  353.357   11.019  436.399   12.988  187.886   2.9324  208.786   3.1105 -20.90074 4.274822 
1 1 1  -10    5   19 o  162.687   1.6650  264.968   3.8279  258.877   7.7537  270.907   7.5602  160.837   2.4104  164.537   2.2974 -3.700195 3.329912 
1 1 1  -10    5   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    5   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    5   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    5   23 o  157.775   1.8067  249.243   4.0304  242.550   8.0271  255.993   8.0947  155.645   2.5787  159.904   2.5311 -4.258636 3.613318 
1 1 1  -10    5   24 o  202.513   2.0143  410.543   5.7649  433.631   11.821  388.565   11.253  208.068   2.8407  196.958   2.8566 11.11035 4.028619 
1 1 1  -10    5   25 o  117.758   1.4235  138.711   2.3682  135.057   4.5834  142.617   4.8998  116.157   1.9729  119.359   2.0526 -3.201973 2.847025 
1 1 1  -10    5   26 o  147.485   2.2746   0.0000   0.0000  ?   ?   217.878   6.7092  ?   ?   147.485   2.2746      ?      ? 
1 1 1  -10    5   27 o   28.123   1.4567   7.8893   0.5768   8.6292   1.2442   7.2499   1.0752   29.345   2.1199   26.901   1.9985 2.444241 2.913371 
1 1 1  -10    5   28 o   76.794   1.2974   59.171   1.4054   53.735   2.7894   64.690   2.8324   73.229   1.9046   80.359   1.7623 -7.130333 2.594840 
1 1 1  -10    5   29 o   65.740   1.2392   43.301   1.1517   41.629   2.2641   45.032   2.3439   64.448   1.7565   67.032   1.7484 -2.583740 2.478314 
1 1 1  -10    5   30 o   41.236   1.4211   16.903   0.7989   10.749   1.4193   24.828   1.8278   32.718   2.1689   49.754   1.8369 -17.03589 2.842260 
1 1 1  -10    5   31 o  121.240   1.6659  146.429   2.8283  129.648   5.1057  167.270   6.3406  113.559   2.2480  128.920   2.4591 -15.36132 3.331795 
1 1 1  -10    5   32 o   23.355   2.4266   5.5573   0.7563   3.6157   1.3517   8.0241   1.7172   18.536   3.7770   28.174   3.0475 -9.637938 4.853169 
1 1 1  -10    5   33 o   20.669   2.5243   4.5277   0.6988   6.3621   1.4469   2.8140   1.3517   25.074   2.8853   16.265   4.1429 8.808958 5.048594 
1 1 1  -10    5   34 o   22.178   2.6301   5.1978   0.7863   4.3223   1.6650   5.9812   1.4899   20.102   4.2701   24.253   3.0717 -4.150452 5.260112 
1 1 1  -10    5   35 o   23.509   2.6495   5.9327   0.8174   6.8506   1.4807   4.8015   1.8248   25.939   2.8542   21.080   4.4647 4.859472 5.299087 
1 1 1  -10    5   36 o   83.394   1.4557   70.651   1.6976   74.143   3.1857   66.669   3.6342   85.698   1.8587   81.090   2.2408 4.607925 2.911337 
1 1 1  -10    5   37 o   49.679   1.3593   24.962   0.9534   27.227   1.9507   22.797   1.8647   51.895   1.8795   47.462   1.9644 4.432770 2.718699 
1 1 1  -10    5   38 o   42.850   1.6800   18.543   0.9954   17.176   1.7388   20.373   2.3286   41.111   2.1147   44.589   2.6112 -3.477539 3.360091 
1 1 1  -10    5   39 o   81.607   1.3890   67.708   1.6019   68.122   3.2809   67.314   3.1304   81.822   2.0049   81.392   1.9230 0.4305801 2.778065 
1 1 1  -10    5   40 o   26.146   2.6115   7.1605   0.9484   9.4310   2.1719   5.4006   1.6835   29.787   3.6457   22.506   3.7401 7.281204 5.222963 
1 1 1  -10    5   41 f   34.257   1.9354   12.072   0.9152   8.5094   1.6251   16.666   2.0951   28.493   2.8517   40.020   2.6176 -11.52683 3.870898 
1 1 1  -10    5   42 o   36.368   2.0130   14.022   1.0267   11.637   1.9937   16.555   2.1166   33.050   3.0162   39.687   2.6666 -6.637043 4.025996 
1 1 1  -10    5   43 o   21.243   3.0063   5.2713   0.8715   5.4559   1.7172   5.0811   1.7695   21.739   4.0997   20.748   4.3981 0.9911556 6.012577 
1 1 1  -10    5   44 o   20.010   4.2502   5.4701   1.2860   6.0979   2.8631   4.9582   2.3347   20.742   6.3265   19.278   5.6774 1.463741 8.500413 
1 1 1  -10    6    1 o  145.902   1.5540  211.546   3.1808  194.620   5.8122  232.007   7.0257  139.498   2.0833  152.306   2.3064 -12.80840 3.107985 
1 1 1  -10    6    2 o  528.515   5.3340  2807.05   38.434  2736.85   90.274  2859.09   66.930  522.613   8.6368  534.417   6.2619 -11.80353 10.66797 
1 1 1  -10    6    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    6    4 o  542.525   6.5412  2946.70   70.975  2946.70   70.975  ?   ?   542.525   6.5412  ?   ?       ?      ? 
1 1 1  -10    6    5 o  290.612   2.5655  844.609   10.536  834.207   20.555  855.548   21.618  288.778   3.5589  292.445   3.6960 -3.666687 5.130929 
1 1 1  -10    6    6 o  358.631   3.8011  1279.35   16.861  1313.54   48.323  1261.02   25.897  362.216   6.6704  355.046   3.6470 7.169342 7.602288 
1 1 1  -10    6    7 o  172.493   3.8620   0.0000   0.0000  ?   ?   297.658   13.323  ?   ?   172.493   3.8620      ?      ? 
1 1 1  -10    6    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    6   11 f  613.804   5.9032  3771.55   72.468  3771.55   72.468  ?   ?   613.804   5.9032  ?   ?       ?      ? 
1 1 1  -10    6   12 o   91.472   1.3815   85.023   1.7441   97.702   3.2932   70.748   3.7079   98.839   1.6659   84.105   2.2043 14.73471 2.763044 
1 1 1  -10    6   13 o  124.799   1.4173  155.731   2.4930  154.832   4.7524  156.724   5.2439  124.421   1.9098  125.177   2.0946 -0.7559509 2.834540 
1 1 1  -10    6   14 o  233.404   2.2521  539.976   7.3595  612.347   16.503  481.723   13.283  247.381   3.3355  219.427   3.0268 27.95438 4.504128 
1 1 1  -10    6   15 o  141.652   1.5479  200.511   3.0972  215.101   6.3990  186.824   6.0027  146.641   2.1818  136.662   2.1962 9.978668 3.095745 
1 1 1  -10    6   16 o  286.533   2.5886  816.756   10.430  726.107   19.280  923.596   22.724  269.327   3.5793  303.739   3.7406 -34.41196 5.177211 
1 1 1  -10    6   17 o  131.559   1.5700  172.396   2.9053  160.337   5.3914  186.489   6.3007  126.595   2.1294  136.523   2.3075 -9.928833 3.139905 
1 1 1  -10    6   18 o   88.792   1.2883   78.536   1.6070   83.942   3.5051   73.958   2.9676   91.601   1.9133   85.984   1.7256 5.616409 2.576521 
1 1 1  -10    6   19 o  150.161   1.6164  223.262   3.3927  254.371   7.6769  198.626   6.0795  159.429   2.4076  140.892   2.1575 18.53758 3.232875 
1 1 1  -10    6   20 o   71.798   1.1940   50.986   1.2000   61.231   2.6911   42.741   2.1658   78.233   1.7199   65.363   1.6567 12.87007 2.388043 
1 1 1  -10    6   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    6   22 o  138.847   3.1196  193.075   8.6630  193.075   8.6630  ?   ?   138.847   3.1196  ?   ?       ?      ? 
1 1 1  -10    6   23 o  148.780   1.6990  219.798   3.5461  263.104   7.7937  183.644   6.5065  162.118   2.4037  135.443   2.4019 26.67516 3.398099 
1 1 1  -10    6   24 o  169.747   1.8222  288.593   4.3730  296.752   8.7490  280.440   8.7429  172.150   2.5411  167.345   2.6122 4.804733 3.644324 
1 1 1  -10    6   25 o  233.290   2.2843  544.581   7.5029  525.247   14.088  566.609   16.051  228.899   3.0774  237.681   3.3766 -8.781830 4.568572 
1 1 1  -10    6   26 o   68.400   1.5211   46.532   1.4623   40.836   2.6941   53.293   3.1979   63.856   2.1096   72.944   2.1921 -9.087887 3.042271 
1 1 1  -10    6   27 o  129.012   1.4825  166.305   2.6936  157.772   5.0504  176.059   5.7723  125.486   2.0123  132.537   2.1776 -7.051445 2.965030 
1 1 1  -10    6   28 o  144.777   1.7564  210.350   3.5942  221.245   7.2960  199.772   7.0840  148.477   2.4569  141.077   2.5107 7.400360 3.512855 
1 1 1  -10    6   29 o   41.406   1.2796   17.179   0.7472   17.348   1.5667   17.025   1.4285   41.596   1.8832   41.216   1.7329 0.3803596 2.559211 
1 1 1  -10    6   30 o   62.123   1.3039   38.717   1.1450   37.094   2.2764   40.360   2.3040   60.810   1.8717   63.436   1.8160 -2.626007 2.607892 
1 1 1  -10    6   31 o   77.105   1.4007   59.557   1.5188   57.360   2.8324   62.097   3.2747   75.593   1.8734   78.617   2.0827 -3.024315 2.801339 
1 1 1  -10    6   32 o   33.727   1.5621   11.371   0.7404   9.6768   1.3732   13.354   1.6067   31.017   2.2136   36.438   2.2047 -5.420595 3.124180 
1 1 1  -10    6   33 o   59.766   1.3165   35.820   1.1038   34.830   2.0398   36.987   2.4054   58.889   1.7319   60.643   1.9832 -1.754650 2.632996 
1 1 1  -10    6   34 o   87.512   1.3674   77.090   1.6915   73.488   3.3300   80.809   3.4376   85.430   1.9490   89.594   1.9184 -4.163666 2.734761 
1 1 1  -10    6   35 o   52.771   1.4694   28.277   1.0858   33.261   2.1965   23.406   2.1473   57.434   1.9122   48.108   2.2318 9.325935 2.938893 
1 1 1  -10    6   36 o   13.390   3.0995   1.8221   0.6760   2.2426   1.4592   1.4592   1.2595   14.534   4.5335   12.246   4.2277 2.288108 6.198908 
1 1 1  -10    6   37 o   40.392   1.8738   17.284   1.0127   21.679   1.9046   12.294   2.1627   46.252   2.0590   34.532   3.1314 11.71988 3.747670 
1 1 1  -10    6   38 o   54.488   1.4621   30.169   1.1254   30.622   2.2026   29.697   2.3009   54.931   2.0049   54.045   2.1287 0.8859673 2.924208 
1 1 1  -10    6   39 o   15.514   3.5757   2.5732   0.9379   1.4684   1.8063   3.7663   1.9507   12.953   4.9649   18.076   5.1472 -5.123060 7.151497 
1 1 1  -10    6   40 o   11.575   2.9679   0.9126   0.6945   2.4392   1.5084  -0.3901   1.2872   14.784   4.6088   8.3652   3.7408 6.419271 5.935877 
1 1 1  -10    6   41 o   27.746   2.3914   8.1325   0.9146   8.9764   2.1565   7.5110   1.5882   28.780   3.7466   26.711   2.9729 2.068861 4.782798 
1 1 1  -10    6   42 o   14.630   3.4196   2.4668   0.8514   3.0290   1.4285   1.6374   2.1074   16.047   4.3445   13.213   5.2821 2.834377 6.839253 
1 1 1  -10    6   43 o   47.050   1.7410   23.193   1.1540   23.108   2.4238   23.270   2.2026   46.856   2.5864   47.243   2.3312 -0.3863220 3.481942 
1 1 1  -10    6   44 o   13.712   3.7668   2.0239   1.0096   1.1889   1.6988   3.2471   2.4883   11.631   4.7039   15.792   5.8846 -4.160470 7.533594 
1 1 1  -10    7    1 o  245.496   2.3881  602.413   8.2803  587.910   15.977  618.015   17.188  242.433   3.2952  248.559   3.4575 -6.126083 4.776273 
1 1 1  -10    7    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    7    3 o  102.437   1.2548  104.928   1.8166  110.690   3.6925   99.348   3.5758  105.205   1.7549   99.669   1.7938 5.535706 2.509501 
1 1 1  -10    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    7    5 o  331.703   4.0093  1060.24   16.844  1257.38   48.525  955.431   25.799  354.377   6.8466  309.030   4.1741 45.34756 8.018650 
1 1 1  -10    7    6 o  649.928   10.895  4237.42  141.619  4237.42  141.619  ?   ?   649.928   10.895  ?   ?       ?      ? 
1 1 1  -10    7    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    7    9 o  240.147   3.4200  576.897   16.426  576.897   16.426  ?   ?   240.147   3.4200  ?   ?       ?      ? 
1 1 1  -10    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    7   11 o  458.833   4.4418  2091.27   25.936  2045.44   40.775  2171.37   71.267  452.119   4.5093  465.546   7.6542 -13.42679 8.883677 
1 1 1  -10    7   12 o  394.964   4.2063  1574.54   22.690  1648.45   40.056  1477.96   52.338  405.824   4.9351  384.105   6.8129 21.71881 8.412581 
1 1 1  -10    7   13 o  336.391   3.1307  1127.46   14.790  1209.26   32.348  1058.55   27.249  347.564   4.6536  325.217   4.1893 22.34680 6.261447 
1 1 1  -10    7   14 o  141.593   1.5990  199.286   3.1807  181.189   5.8460  220.883   6.9765  134.589   2.1718  148.598   2.3474 -14.00934 3.198008 
1 1 1  -10    7   15 o  328.265   2.9406  1073.20   13.550  1001.07   24.874  1159.50   29.762  316.233   3.9329  340.297   4.3729 -24.06329 5.881274 
1 1 1  -10    7   16 o  167.939   1.7952  281.700   4.2369  289.637   9.1361  274.836   7.9012  170.135   2.6850  165.742   2.3836 4.393356 3.590325 
1 1 1  -10    7   17 o   86.952   1.1540   75.496   1.4167   81.328   2.9583   70.137   2.7187   90.169   1.6404   83.736   1.6234 6.433197 2.307905 
1 1 1  -10    7   18 o  209.792   2.0092  438.108   5.9298  395.784   10.989  487.720   12.881  198.853   2.7630  220.732   2.9178 -21.87907 4.018386 
1 1 1  -10    7   19 o  116.216   1.3919  132.894   2.2179  120.183   3.7786  150.958   5.3699  109.606   1.7237  122.826   2.1860 -13.21951 2.783811 
1 1 1  -10    7   20 o  138.337   1.6016  191.235   3.1287  182.004   6.0058  201.274   6.5311  134.859   2.2267  141.815   2.3027 -6.956223 3.203189 
1 1 1  -10    7   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    7   22 o  295.714   3.8946  876.616   23.034  876.616   23.034  ?   ?   295.714   3.8946  ?   ?       ?      ? 
1 1 1  -10    7   23 o   86.888   1.7802   75.540   3.0935   75.540   3.0935  ?   ?    86.888   1.7802  ?   ?       ?      ? 
1 1 1  -10    7   24 o  112.449   1.4486  126.127   2.2961  141.260   4.8783  112.672   4.3377  118.799   2.0532  106.099   2.0442 12.69963 2.897262 
1 1 1  -10    7   25 o   70.775   1.2735   50.357   1.2664   56.731   2.5252   43.945   2.5405   75.291   1.6769   66.258   1.9172 9.033043 2.547087 
1 1 1  -10    7   26 o  185.976   4.1890   0.0000   0.0000  ?   ?   348.020   15.581  ?   ?   185.976   4.1890      ?      ? 
1 1 1  -10    7   27 o   66.391   1.1860   44.053   1.1114   47.997   2.3255   40.443   2.1289   69.232   1.6795   63.551   1.6750 5.680927 2.371959 
1 1 1  -10    7   28 o  114.603   1.4458  131.750   2.3415  136.139   4.6479  127.294   4.7186  116.534   1.9942  112.671   2.0940 3.863167 2.891656 
1 1 1  -10    7   29 o   96.439   1.3346   93.006   1.8159  101.143   3.8339   85.684   3.4499  100.433   1.9087   92.445   1.8659 7.987411 2.669181 
1 1 1  -10    7   30 o   78.401   1.3064   61.495   1.4342   59.692   2.6296   63.658   3.1549   77.159   1.7040   79.644   1.9807 -2.485100 2.612812 
1 1 1  -10    7   31 o  163.799   1.8106  268.948   4.1688  249.803   7.7046  291.520   9.0839  157.530   2.4454  170.068   2.6707 -12.53839 3.621130 
1 1 1  -10    7   32 o   20.384   2.4117   4.2966   0.6477   4.3622   1.1151   4.2056   1.5452   20.794   2.6813   19.973   4.0094 0.8212528 4.823394 
1 1 1  -10    7   33 o   53.678   1.2279   28.852   0.9294   31.955   1.9692   26.078   1.7603   56.402   1.7457   50.954   1.7273 5.447193 2.455772 
1 1 1  -10    7   34 o   25.254   2.1367   6.4887   0.7623   6.6017   1.4961   6.3713   1.5544   25.490   2.9346   25.018   3.1066 0.4725533 4.273492 
1 1 1  -10    7   35 o   49.291   1.5033   24.655   1.0391   22.896   2.1811   26.256   1.9845   47.562   2.2929   51.019   1.9449 -3.456951 3.006645 
1 1 1  -10    7   36 o   65.640   1.2966   43.346   1.1994   38.458   2.2671   48.836   2.5467   61.723   1.8365   69.556   1.8307 -7.832737 2.593107 
1 1 1  -10    7   37 o   23.425   2.2501   5.6585   0.7439   5.1364   1.4346   6.2208   1.5452   22.296   3.2172   24.554   3.1465 -2.258169 4.500115 
1 1 1  -10    7   38 o   38.113   1.7172   14.918   0.9185   16.988   1.8371   12.847   1.8371   40.830   2.2497   35.397   2.5949 5.432537 3.434318 
1 1 1  -10    7   39 f   66.088   1.5673   44.757   1.4504   46.255   2.7187   43.045   3.1089   67.399   2.0169   64.778   2.3996 2.621567 3.134657 
1 1 1  -10    7   40 o   34.472   2.0584   12.380   0.9991   12.245   2.1012   12.503   1.9046   34.215   3.0706   34.729   2.7422 -0.5135002 4.116807 
1 1 1  -10    7   41 o   15.820   3.0705   2.7091   0.8780  -0.0399   1.9876   4.8845   1.5729   10.737   4.7378   20.903   3.9073 -10.16562 6.141099 
1 1 1  -10    7   42 o   36.086   2.0813   13.827   1.0596   13.916   2.2088   13.744   2.0367   36.115   3.0580   36.058   2.8243 0.5724335E-01 4.162638 
1 1 1  -10    7   43 o   49.559   1.7035   25.888   1.1749   31.427   2.3777   20.478   2.3224   55.056   2.1594   44.062   2.6354 10.99434 3.407100 
1 1 1  -10    7   44 o   18.461   4.1849   4.6249   1.3684   2.2272   2.7709   6.9642   2.7034   14.306   5.9258   22.617   5.9110 -8.310987 8.369869 
1 1 1  -10    8    1 o  339.848   3.1159  1154.91   14.928  1169.50   31.423  1141.70   28.437  341.884   4.5956  337.811   4.2091 4.072968 6.231863 
1 1 1  -10    8    2 f  712.419   11.768  5093.92  167.670  5093.92  167.670  ?   ?   712.419   11.768  ?   ?       ?      ? 
1 1 1  -10    8    3 o  593.074   6.0301  3544.81   49.057  3375.24  112.435  3676.07   87.030  580.252   9.6885  605.896   7.1819 -25.64368 12.06011 
1 1 1  -10    8    4 f  552.128   6.0798  3009.84   43.641  3244.89  116.890  2869.80   69.642  568.849   10.274  535.407   6.5037 33.44208 12.15965 
1 1 1  -10    8    5 o  380.037   4.0589  1430.24   18.354  1491.49   55.969  1400.35   27.310  385.928   7.2512  374.147   3.6496 11.78162 8.117860 
1 1 1  -10    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    8   10 o  222.938   3.2023  488.226   9.8762  423.493   17.071  577.084   23.433  205.736   4.1488  240.140   4.8791 -34.40363 6.404502 
1 1 1  -10    8   11 o  246.348   2.7623  605.243   9.4382  590.429   16.819  624.187   21.507  242.938   3.4616  249.759   4.3056 -6.820831 5.524553 
1 1 1  -10    8   12 o  362.818   3.8209  1322.37   18.762  1344.19   32.234  1291.97   44.891  366.486   4.3978  359.150   6.2496 7.336609 7.641887 
1 1 1  -10    8   13 f  247.344   3.3323  612.138   16.484  612.138   16.484  ?   ?   247.344   3.3323  ?   ?       ?      ? 
1 1 1  -10    8   14 o  242.615   2.3070  588.973   7.9135  609.312   15.981  569.020   15.676  246.765   3.2380  238.464   3.2869 8.300781 4.613968 
1 1 1  -10    8   15 o  301.595   2.7153  909.524   11.524  928.189   24.604  893.079   21.679  304.485   4.0402  298.704   3.6289 5.780853 5.430633 
1 1 1  -10    8   16 o  206.265   2.2351  426.502   6.5044  404.542   13.246  447.688   12.780  201.032   3.2946  211.498   3.0212 -10.46565 4.470125 
1 1 1  -10    8   17 o  263.121   2.6184  674.713   9.4419  566.332   15.895  833.304   23.258  237.830   3.3416  288.411   4.0321 -50.58031 5.236792 
1 1 1  -10    8   18 o  112.074   1.3931  124.994   2.1969  138.833   4.7647  113.154   4.0765  117.798   2.0224  106.350   1.9166 11.44788 2.786273 
1 1 1  -10    8   19 o  283.004   2.6191  801.687   10.474  841.730   21.624  764.073   20.312  289.847   3.7302  276.161   3.6776 13.68655 5.238224 
1 1 1  -10    8   20 o  223.893   2.2670  501.387   7.1686  526.414   14.933  478.279   13.787  229.254   3.2569  218.532   3.1545 10.72183 4.534094 
1 1 1  -10    8   21 o  118.472   1.7416  140.447   2.9170  134.999   5.7477  146.061   5.9228  116.139   2.4745  120.805   2.4514 -4.665695 3.483171 
1 1 1  -10    8   22 o  151.476   1.7171  228.741   3.6377  240.482   8.0794  219.126   6.6171  154.986   2.6065  147.966   2.2360 7.019379 3.434170 
1 1 1  -10    8   23 o   77.151   1.2044   59.506   1.2981   59.007   2.3747   60.107   2.8631   76.798   1.5460   77.503   1.8471 -0.7047958 2.408722 
1 1 1  -10    8   24 o   93.863   1.3121   88.126   1.7409   84.827   3.4038   91.579   3.5635   92.066   1.8485   95.660   1.8626 -3.593544 2.624190 
1 1 1  -10    8   25 o  133.163   1.6068  177.137   3.0047  171.273   5.5695  184.007   6.5249  130.788   2.1292  135.539   2.4070 -4.750656 3.213625 
1 1 1  -10    8   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    8   27 o  145.973   1.7014  213.697   3.5108  223.291   7.1055  204.328   6.9396  149.216   2.3810  142.730   2.4310 6.485443 3.402774 
1 1 1  -10    8   28 o  134.081   1.6689  180.414   3.1628  181.445   6.4604  179.426   6.1962  134.447   2.4026  133.714   2.3170 0.7321625 3.337777 
1 1 1  -10    8   29 o   54.795   1.1483   30.033   0.8884   28.293   1.7019   31.933   1.8586   53.139   1.6014   56.451   1.6462 -3.311951 2.296581 
1 1 1  -10    8   30 o   39.335   1.4461   15.561   0.8017   13.922   1.5882   17.231   1.6189   37.234   2.1328   41.436   1.9535 -4.202675 2.892238 
1 1 1  -10    8   31 o   67.494   1.4582   45.681   1.3887   43.364   2.6419   48.249   2.9276   65.702   2.0105   69.287   2.1127 -3.585121 2.916452 
1 1 1  -10    8   32 o   60.336   1.2364   36.439   1.0338   37.469   2.3593   35.635   1.8401   61.067   1.9317   59.605   1.5436 1.462299 2.472703 
1 1 1  -10    8   33 o   52.404   1.4428   27.645   1.0650   31.417   2.1965   24.094   2.0675   55.888   1.9651   48.920   2.1131 6.967793 2.885588 
1 1 1  -10    8   34 o   38.102   1.3687   14.721   0.7278   17.842   1.4838   11.717   1.4285   42.116   1.7615   34.088   2.0953 8.028355 2.737377 
1 1 1  -10    8   35 o   43.621   1.4267   19.286   0.8721   20.334   1.6527   18.116   1.8463   44.915   1.8398   42.327   2.1809 2.587757 2.853338 
1 1 1  -10    8   36 o   30.516   2.0881   9.5740   0.8962   8.5248   1.8033   10.611   1.7818   28.803   3.1304   32.229   2.7642 -3.426596 4.176138 
1 1 1  -10    8   37 o   31.485   2.0078   10.008   0.8770   13.332   2.0122   7.4404   1.5544   36.058   2.7902   26.913   2.8879 9.145084 4.015608 
1 1 1  -10    8   38 o   27.875   2.0040   7.9560   0.7847   7.1209   1.4408   8.9549   1.7234   26.307   2.7383   29.442   2.9267 -3.134989 4.008034 
1 1 1  -10    8   39 o   33.952   2.1718   12.069   1.0284   9.4402   1.9814   14.905   2.1381   29.982   3.3044   37.921   2.8191 -7.939146 4.343552 
1 1 1  -10    8   40 o   25.049   2.7471   6.7509   0.9730   6.7246   1.9630   6.7768   1.9292   24.981   3.9291   25.118   3.8403 -0.1372356 5.494133 
1 1 1  -10    8   41 o   10.411   3.1827   0.1437   0.8684   0.6144   1.6005  -0.4147   1.8985   10.778   4.4865   10.043   4.5156 0.7350254 6.365457 
1 1 1  -10    8   42 o   28.675   2.4920   9.0829   0.9746   11.692   1.9569   6.4942   1.9415   33.198   2.9473   24.153   4.0192 9.044928 4.984013 
1 1 1  -10    8   43 o   17.171   3.2768   3.4017   0.9127   1.1151   1.6620   6.1870   2.0244   11.566   4.6628   22.777   4.6051 -11.21142 6.553523 
1 1 1  -10    9    1 o  668.910   6.8326  4512.13   61.980  4650.73  107.397  4322.98  146.565  681.405   7.8806  656.416   11.164 24.98907 13.66525 
1 1 1  -10    9    2 o  432.376   3.7318  1871.06   22.761  1875.68   43.751  1866.06   47.441  432.945   5.0528  431.807   5.4933 1.138306 7.463693 
1 1 1  -10    9    3 o  108.817   1.2973  117.827   1.9695  124.619   4.4267  112.383   3.5482  111.627   1.9828  106.007   1.6736 5.620056 2.594686 
1 1 1  -10    9    4 f  251.211   3.1202  633.385   10.326  640.656   17.043  622.209   26.201  253.073   3.3673  249.349   5.2539 3.724396 6.240358 
1 1 1  -10    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    9    8 o  116.724   1.8073  134.702   2.8267  144.577   7.1270  128.210   4.6848  120.225   2.9640  113.223   2.0688 7.002487 3.614632 
1 1 1  -10    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    9   10 o  295.159   3.2633  869.716   11.750  865.167   17.897  878.410   34.207  294.094   3.0428  296.224   5.7738 -2.129547 6.526516 
1 1 1  -10    9   11 o  699.537   8.3262  4906.04  116.490  4906.04  116.490  ?   ?   699.537   8.3262  ?   ?       ?      ? 
1 1 1  -10    9   12 o  217.470   2.4512  455.369   6.5553  416.431   9.8181  533.600   19.725  204.039   2.4059  230.902   4.2714 -26.86214 4.902355 
1 1 1  -10    9   13 o  186.683   2.2453  349.943   5.7897  358.944   10.383  338.599   13.087  189.419   2.7408  183.947   3.5572 5.472656 4.490645 
1 1 1  -10    9   14 o  255.906   2.4236  655.259   8.7666  649.795   17.166  660.962   17.916  254.820   3.3683  256.993   3.4857 -2.173676 4.847224 
1 1 1  -10    9   15 o  305.139   2.8748  933.050   12.334  919.649   26.164  945.002   23.335  303.040   4.3170  307.239   3.7975 -4.198456 5.749541 
1 1 1  -10    9   16 o  308.973   2.9846  954.866   13.017  998.682   27.289  914.902   24.889  315.727   4.3215  302.219   4.1178 13.50745 5.969234 
1 1 1  -10    9   17 o   78.844   1.1178   62.237   1.2448   59.597   2.5160   64.822   2.4637   77.187   1.6298   80.502   1.5302 -3.314255 2.235584 
1 1 1  -10    9   18 o  154.404   1.5975  236.382   3.4258  258.478   7.8950  219.445   6.0518  160.711   2.4563  148.098   2.0432 12.61336 3.194992 
1 1 1  -10    9   19 o  111.479   1.3408  120.676   2.0531   97.161   3.4652  154.866   5.0381   98.549   1.7581  124.409   2.0248 -25.86003 2.681575 
1 1 1  -10    9   20 o  134.228   2.2944  180.314   6.1594  180.314   6.1594  ?   ?   134.228   2.2944  ?   ?       ?      ? 
1 1 1  -10    9   21 o  107.545   2.6808   0.0000   0.0000  ?   ?   115.777   5.7661  ?   ?   107.545   2.6808      ?      ? 
1 1 1  -10    9   22 f  124.787   1.5230  155.776   2.6849  145.097   5.2439  166.982   5.5019  120.406   2.1776  129.169   2.1297 -8.763969 3.045937 
1 1 1  -10    9   23 f  146.865   1.6247  214.067   3.3454  190.605   6.0764  242.808   7.4434  137.995   2.2017  155.736   2.3898 -17.74152 3.249368 
1 1 1  -10    9   24 f   81.932   1.3087   67.073   1.5140   71.003   3.1642   63.467   2.9030   84.228   1.8783   79.635   1.8227 4.593018 2.617316 
1 1 1  -10    9   25 o   86.493   1.3553   75.328   1.6438   83.211   3.2010   67.006   3.3792   91.179   1.7553   81.806   2.0654 9.372673 2.710531 
1 1 1  -10    9   26 o  125.342   2.0883  150.756   3.5424  205.406   9.1546  116.260   5.7784  143.019   3.2005  107.664   2.6835 35.35438 4.176650 
1 1 1  -10    9   27 o   29.784   1.5024   8.8802   0.6320   9.5631   1.3117   8.2452   1.2196   30.888   2.1234   28.681   2.1261 2.207277 3.004863 
1 1 1  -10    9   28 o   89.225   1.4596   79.483   1.8324   73.602   3.4038   86.342   3.9690   85.675   1.9864   92.774   2.1391 -7.098862 2.919173 
1 1 1  -10    9   29 o  136.079   1.7159  185.824   3.2836  189.794   7.0410  182.354   6.1532  137.403   2.5622  134.756   2.2831 2.647156 3.431806 
1 1 1  -10    9   30 o   18.385   3.1117   3.5788   0.7995   3.5850   1.6067   3.5727   1.5913   18.400   4.4156   18.370   4.3855 0.2910995E-01 6.223417 
1 1 1  -10    9   31 o   38.319   1.5416   15.006   0.8128   12.635   1.7541   17.053   1.5145   35.422   2.4760   41.216   1.8373 -5.793308 3.083210 
1 1 1  -10    9   32 o   59.342   1.3876   34.893   1.1495   29.288   2.0459   42.080   2.6235   53.991   1.8947   64.693   2.0276 -10.70282 2.775115 
1 1 1  -10    9   33 o   14.270   2.7909   2.1474   0.5812   2.2671   1.2104   2.0367   1.1182   14.638   4.0152   13.902   3.8773 0.7360983 5.581716 
1 1 1  -10    9   34 o   19.848   2.4685   3.9695   0.6529   2.0920   1.0998   6.7123   1.6067   14.032   3.8178   25.665   3.1301 -11.63212 4.936940 
1 1 1  -10    9   35 o   69.890   1.4566   49.283   1.4380   46.919   2.7740   51.828   2.9860   68.160   2.0349   71.619   2.0846 -3.459656 2.913179 
1 1 1  -10    9   36 o   33.690   1.4325   11.433   0.6781   10.740   1.2534   12.251   1.4776   32.601   1.9223   34.780   2.1243 -2.178661 2.864908 
1 1 1  -10    9   37 o   10.990   3.0171   0.8533   0.6804   1.2165   1.3148   0.4639   1.4100   11.678   4.2903   10.302   4.2433 1.375960 6.034284 
1 1 1  -10    9   38 o   29.367   2.1515   9.0050   0.8826   7.9595   1.8371   9.9717   1.6988   27.612   3.3265   31.121   2.7294 -3.508589 4.302936 
1 1 1  -10    9   39 o   17.465   2.6219   3.1800   0.6735   1.1182   1.1612   6.0273   1.6036   11.005   4.0330   23.924   3.3514 -12.91933 5.243745 
1 1 1  -10    9   40 o   24.563   3.1502   6.7424   1.0611   5.1610   2.0091   8.5125   2.2487   21.106   4.8573   28.021   4.0125 -6.915417 6.300310 
1 1 1  -10    9   41 o   48.050   1.7260   24.181   1.1526   27.255   2.2026   20.807   2.4177   51.485   2.1391   44.615   2.7095 6.869236 3.452088 
1 1 1  -10    9   42 o   11.088   3.0225   0.7455   0.7075   2.2794   1.6404  -0.4178   1.2442   14.121   4.8286   8.0551   3.6367 6.066047 6.044945 
1 1 1  -10    9   43 o   35.228   1.9737   13.131   0.9791   14.122   2.1043   12.270   1.8309   36.391   2.8913   34.065   2.6874 2.325985 3.947380 
1 1 1  -10   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   10    7 o  266.826   2.8284  699.422   9.3624  756.568   27.147  669.339   14.291  274.963   4.9365  258.688   2.7622 16.27515 5.656765 
1 1 1  -10   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   10    9 o  270.819   2.9562  734.697   11.157  742.821   20.383  724.872   24.650  272.489   3.7401  269.148   4.5792 3.341003 5.912479 
1 1 1  -10   10   10 o  422.544   4.3174  1743.40   22.169  1650.33   33.184  1930.70   66.785  406.127   4.0854  438.962   7.6072 -32.83505 8.634786 
1 1 1  -10   10   11 o  217.758   2.3618  471.734   6.6389  463.632   10.605  485.299   17.753  215.294   2.4628  220.221   4.0307 -4.927063 4.723579 
1 1 1  -10   10   12 o  206.631   2.3596  417.363   6.0991  393.477   9.3389  462.329   17.581  198.335   2.3543  214.928   4.0900 -16.59302 4.719198 
1 1 1  -10   10   13 o  231.651   2.5779  527.434   7.2485  507.205   10.887  567.733   21.688  225.174   2.4175  238.127   4.5539 -12.95363 5.155829 
1 1 1  -10   10   14 o   26.945   1.2236   7.2075   0.4630   8.1654   1.0199   6.4113   0.8479   28.572   1.7848   25.318   1.6744 3.253969 2.447292 
1 1 1  -10   10   15 o  296.862   2.9080  881.247   12.168  909.474   25.771  855.997   23.052  301.342   4.2760  292.382   3.9422 8.959778 5.815933 
1 1 1  -10   10   16 o  192.551   2.0053  371.699   5.4452  353.565   11.151  389.004   10.641  187.946   2.9666  197.156   2.6987 -9.210052 4.010501 
1 1 1  -10   10   17 o  155.623   1.6935  240.853   3.7041  205.744   6.8690  281.945   8.0394  143.389   2.3952  167.856   2.3947 -24.46616 3.387014 
1 1 1  -10   10   18 o  178.776   1.7871  319.867   4.5180  324.056   9.0870  315.724   8.9856  179.940   2.5250  177.611   2.5296 2.328400 3.574121 
1 1 1  -10   10   19 o   40.005   1.1057   16.062   0.6223   14.890   1.2810   17.169   1.2104   38.580   1.6602   41.429   1.4608 -2.849758 2.211372 
1 1 1  -10   10   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   10   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   10   22 o  166.430   2.7438  277.371   9.1330  277.371   9.1330  ?   ?   166.430   2.7438  ?   ?       ?      ? 
1 1 1  -10   10   23 o  220.553   3.0873  487.369   13.618  487.369   13.618  ?   ?   220.553   3.0873  ?   ?       ?      ? 
1 1 1  -10   10   24 o   88.798   1.2875   78.894   1.6119   88.556   3.3300   69.830   3.1242   94.068   1.7700   83.528   1.8702 10.54002 2.574978 
1 1 1  -10   10   25 o   51.646   1.4076   26.800   0.9993   36.858   2.1658   18.183   1.8555   60.681   1.7845   42.611   2.1773 18.07028 2.815150 
1 1 1  -10   10   26 o   29.149   1.4663   8.5118   0.6033   7.7199   1.1766   9.3450   1.2380   27.757   2.1194   30.542   2.0268 -2.784685 2.932512 
1 1 1  -10   10   27 o   99.066   1.3057   98.070   1.8241  104.346   3.8707   92.476   3.4499  102.051   1.8965   96.081   1.7953 5.969986 2.611447 
1 1 1  -10   10   28 o   88.097   1.2854   77.038   1.5851   68.521   2.8570   87.653   3.5604   82.690   1.7275   93.503   1.9039 -10.81339 2.570831 
1 1 1  -10   10   29 o  160.490   1.7497  258.868   3.9708  255.255   7.8520  262.564   8.0333  159.361   2.4636  161.619   2.4853 -2.258011 3.499404 
1 1 1  -10   10   30 o   57.030   1.3114   32.518   1.0542   29.768   1.9845   35.635   2.2487   54.470   1.8217   59.589   1.8868 -5.119820 2.622707 
1 1 1  -10   10   31 o   63.719   1.3245   40.579   1.1863   37.918   2.1934   43.715   2.5835   61.466   1.7843   65.973   1.9580 -4.506977 2.649061 
1 1 1  -10   10   32 o   46.585   1.2643   21.750   0.8311   20.493   1.5821   23.141   1.7510   45.175   1.7511   47.996   1.8241 -2.821453 2.528583 
1 1 1  -10   10   33 o   57.086   1.4245   32.546   1.1419   37.865   2.5098   28.106   2.0951   61.326   2.0463   52.846   1.9823 8.480194 2.848975 
1 1 1  -10   10   34 o   42.868   1.4771   18.178   0.8759   21.765   2.0828   15.575   1.5114   46.417   2.2436   39.319   1.9220 7.098801 2.954281 
1 1 1  -10   10   35 o   90.174   1.4245   82.278   1.8091   85.193   3.4867   79.135   3.7601   91.888   1.8973   88.461   2.1253 3.427551 2.848954 
1 1 1  -10   10   36 o   53.863   1.5325   29.254   1.1619   25.915   2.1658   33.119   2.5068   50.573   2.1412   57.153   2.1930 -6.580284 3.064967 
1 1 1  -10   10   37 o   17.545   2.8425   3.3673   0.6912   3.5482   1.3793   3.1857   1.3855   18.047   3.9308   17.043   4.1070 1.004217 5.684923 
1 1 1  -10   10   38 o   10.650   2.9936   0.2540   0.7650  -1.3240   1.6005   1.6988   1.4653   8.3146   3.8883   12.986   4.5526 -4.671142 5.987110 
1 1 1  -10   10   39 o   40.727   2.0034   17.727   1.1013   12.991   2.3255   21.986   2.0920   35.129   3.3099   46.324   2.2580 -11.19529 4.006789 
1 1 1  -10   10   40 o   33.418   1.7542   11.401   0.8186   9.0562   1.4746   14.328   1.8401   29.598   2.4910   37.239   2.4707 -7.640579 3.508471 
1 1 1  -10   10   41 o   15.786   3.4817   2.7430   0.9534   4.6848   1.9784   0.9370   1.8401   19.782   4.9961   11.790   4.8504 7.992095 6.963338 
1 1 1  -10   10   42 o   14.980   3.3254   2.6306   0.7830   2.6819   1.4592   2.5713   1.6896   15.139   4.4964   14.822   4.9004 0.3169260 6.650710 
1 1 1  -10   10   43 o   28.789   2.3567   9.0313   0.9549   10.233   1.9538   7.8827   1.8678   30.773   3.1746   26.805   3.4840 3.967415 4.713393 
1 1 1  -10   11    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   11    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   11    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   11    6 o  426.448   4.0953  1830.38   22.260  1781.75   59.744  1859.26   35.479  421.809   7.0819  431.088   4.1150 -9.278839 8.190643 
1 1 1  -10   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   11    8 o   51.235   2.8571   26.256   2.9276   26.256   2.9276  ?   ?    51.235   2.8571  ?   ?       ?      ? 
1 1 1  -10   11    9 o  456.720   4.5927  2087.38   41.951  2087.38   41.951  ?   ?   456.720   4.5927  ?   ?       ?      ? 
1 1 1  -10   11   10 o   89.959   1.2364   80.617   1.4936   79.239   2.5068   82.649   3.6956   89.013   1.4081   90.904   2.0327 -1.891342 2.472759 
1 1 1  -10   11   11 o  295.092   2.9735  878.878   11.354  902.565   18.450  840.981   29.519  300.361   3.0714  289.822   5.0926 10.53943 5.947074 
1 1 1  -10   11   12 o  175.227   2.1280  290.703   4.2890  263.743   6.1163  353.980   14.355  162.386   1.8833  188.068   3.8165 -25.68254 4.255908 
1 1 1  -10   11   13 o  157.573   1.8807  252.376   4.0106  273.970   7.0717  224.084   9.2651  165.497   2.1365  149.650   3.0956 15.84724 3.761320 
1 1 1  -10   11   14 o   94.132   1.4712   88.021   1.8977   84.505   3.2747   92.866   4.5128   91.916   1.7814   96.348   2.3419 -4.432152 2.942435 
1 1 1  -10   11   15 o  450.218   3.9320  2033.59   25.018  1995.10   50.746  2071.01   49.346  445.984   5.6893  454.452   5.4291 -8.468018 7.864027 
1 1 1  -10   11   16 o  121.757   1.4230  148.293   2.4486  149.232   5.0135  147.398   4.7862  122.132   2.0525  121.381   1.9715 0.7505875 2.846004 
1 1 1  -10   11   17 o   56.198   1.0729   31.452   0.8480   29.316   1.5729   33.952   1.8401   54.137   1.4527   58.259   1.5793 -4.121883 2.145758 
1 1 1  -10   11   18 o  198.758   2.0984  395.028   5.8848  408.127   12.359  383.121   11.234  201.892   3.0607  195.624   2.8714 6.267700 4.196766 
1 1 1  -10   11   19 o   55.198   1.8449   0.0000   0.0000  ?   ?    30.483   2.0367  ?   ?    55.198   1.8449      ?      ? 
1 1 1  -10   11   20 o  186.190   4.1339   0.0000   0.0000  ?   ?   347.507   15.394  ?   ?   186.190   4.1339      ?      ? 
1 1 1  -10   11   21 f  154.469   2.4829   0.0000   0.0000  ?   ?   238.845   7.6708  ?   ?   154.469   2.4829      ?      ? 
1 1 1  -10   11   22 o  116.378   1.5015  135.284   2.4606  140.495   5.2562  130.698   4.6264  118.476   2.2183  114.279   2.0242 4.196411 3.002990 
1 1 1  -10   11   23 o  186.177   2.8876  347.228   10.752  347.228   10.752  ?   ?   186.177   2.8876  ?   ?       ?      ? 
1 1 1  -10   11   24 o  153.486   1.7007  233.106   3.6518  278.756   8.2299  196.691   6.5649  166.826   2.4666  140.145   2.3422 26.68103 3.401447 
1 1 1  -10   11   25 o   60.195   1.6496   36.240   1.4018   38.170   2.9368   34.477   2.6819   61.724   2.3790   58.666   2.2857 3.057278 3.299107 
1 1 1  -10   11   26 o   26.580   1.5969   7.1519   0.5893   6.3590   1.2657   7.8428   1.1028   25.180   2.5133   27.979   1.9708 -2.799749 3.193843 
1 1 1  -10   11   27 o  121.093   1.5407  146.474   2.6286  159.535   5.6340  135.051   4.9275  126.126   2.2335  116.061   2.1228 10.06508 3.081364 
1 1 1  -10   11   28 o   16.951   2.7642   3.0331   0.6677   2.0582   1.4623   3.8523   1.2288   14.344   4.5490   19.558   3.1415 -5.214092 5.528353 
1 1 1  -10   11   29 f   53.192   1.2610   28.166   0.9423   24.192   1.7357   32.886   2.0613   49.118   1.7668   57.265   1.7998 -8.146698 2.522094 
1 1 1  -10   11   30 o   37.753   1.3392   14.301   0.7077   14.365   1.5452   14.248   1.3056   37.819   2.0429   37.688   1.7321 0.1310272 2.678408 
1 1 1  -10   11   31 o   68.903   1.3102   47.191   1.2584   42.977   2.2395   52.596   2.8723   65.447   1.7109   72.359   1.9848 -6.912071 2.620418 
1 1 1  -10   11   32 o   33.987   1.6638   11.642   0.7992   11.581   1.6282   11.701   1.5698   33.894   2.4019   34.080   2.3031 -0.1859436 3.327644 
1 1 1  -10   11   33 o   18.540   2.3649   3.5606   0.6049   3.6004   1.1612   3.5174   1.2626   18.822   3.0848   18.258   3.5855 0.5641022 4.729840 
1 1 1  -10   11   34 o   24.415   1.9096   6.0603   0.6464   6.1163   1.1643   5.9904   1.4531   24.585   2.3679   24.245   2.9966 0.3401833 3.819217 
1 1 1  -10   11   35 o   66.024   1.5583   44.130   1.4476   37.678   2.7832   51.124   3.0167   60.966   2.2826   71.082   2.1220 -10.11536 3.116587 
1 1 1  -10   11   36 o   40.185   1.6082   16.401   0.9078   16.469   1.7050   16.325   1.9415   40.314   2.1146   40.055   2.4236 0.2595520 3.216369 
1 1 1  -10   11   37 o   65.618   1.4167   43.351   1.2914   40.901   2.2917   46.513   2.9583   63.595   1.8018   67.640   2.1868 -4.044670 2.833488 
1 1 1  -10   11   38 o   32.908   1.9832   11.080   0.9142   9.7229   1.6527   12.761   2.0459   30.716   2.6903   35.099   2.9145 -4.383242 3.966382 
1 1 1  -10   11   39 o   39.522   1.8283   16.115   1.0156   16.014   1.9077   16.229   2.1719   39.468   2.4168   39.576   2.7439 -0.1083031 3.656503 
1 1 1  -10   11   40 o   12.593   3.4912   1.3587   0.8956   1.7234   1.9999   1.0629   1.6220   13.504   5.2125   11.683   4.6460 1.820607 6.982486 
1 1 1  -10   11   41 o   34.840   1.7764   12.627   0.8738   11.566   1.6927   13.759   1.8063   33.313   2.5406   36.367   2.4835 -3.054459 3.552767 
1 1 1  -10   11   42 o   9.8455   3.2170  -1.3157   1.0721   0.1536   2.2303  -2.6757   2.0644   11.358   5.0143   8.3328   4.0314 3.025391 6.433947 
1 1 1  -10   11   43 o   24.345   3.9510   7.0946   1.1877   5.9351   1.7664   9.4740   3.6250   23.027   3.8355   25.663   6.9086 -2.636236 7.901903 
1 1 1  -10   12    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   12    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   12    4 o  510.848   6.5949  2612.91   47.553  2704.18   99.554  2529.44   91.039  519.344   9.5846  502.353   9.0612 16.99045 13.18979 
1 1 1  -10   12    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   12    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   12    7 o  717.108   12.239  5165.60  175.534  5165.60  175.534  ?   ?   717.108   12.239  ?   ?       ?      ? 
1 1 1  -10   12    8 o  602.509   7.1483  3636.20   86.139  3636.20   86.139  ?   ?   602.509   7.1483  ?   ?       ?      ? 
1 1 1  -10   12    9 o  143.833   1.8086  208.242   3.5955  218.232   6.5126  195.929   8.0271  147.713   2.2045  139.953   2.8678 7.760025 3.617174 
1 1 1  -10   12   10 o   52.592   1.0119   27.731   0.7496   30.754   1.5053   24.733   1.4930   55.454   1.3572   49.729   1.5011 5.724361 2.023716 
1 1 1  -10   12   11 o   32.177   1.2515   11.110   0.5134   16.002   0.9984   5.9320   1.0568   40.001   1.2480   24.353   2.1697 15.64816 2.503010 
1 1 1  -10   12   12 o  236.834   2.6469  559.469   7.9560  554.284   12.525  568.501   21.811  235.383   2.6605  238.285   4.5767 -2.902283 5.293784 
1 1 1  -10   12   13 o  296.972   3.2109  884.871   12.331  890.259   19.885  876.075   32.459  298.260   3.3335  295.684   5.4888 2.575745 6.421736 
1 1 1  -10   12   14 o  140.710   1.8822  199.224   3.7087  214.816   7.0810  182.077   7.7875  146.530   2.4162  134.889   2.8866 11.64102 3.764399 
1 1 1  -10   12   15 o  192.561   1.9934  370.221   5.4042  387.105   11.578  355.442   10.135  196.661   2.9437  188.461   2.6888 8.200409 3.986848 
1 1 1  -10   12   16 o  317.482   2.9191  1010.86   13.057  990.391   27.289  1029.65   25.037  314.364   4.3403  320.600   3.9047 -6.236511 5.838197 
1 1 1  -10   12   17 o   94.821   1.2300   88.059   1.6183   70.616   2.8170  111.609   3.8031   84.018   1.6764  105.623   1.8003 -21.60490 2.460007 
1 1 1  -10   12   18 o  152.355   1.6720  232.207   3.6011  223.641   7.0564  241.133   7.3544  149.487   2.3602  155.223   2.3690 -5.735504 3.344033 
1 1 1  -10   12   19 o   48.927   1.1793   23.350   0.7952   32.284   1.8893   16.856   1.3732   56.807   1.6629   41.047   1.6727 15.75938 2.358617 
1 1 1  -10   12   20 o   63.179   1.6164   39.443   1.4264   31.651   2.5651   49.204   3.2133   56.238   2.2806   70.120   2.2913 -13.88130 3.232819 
1 1 1  -10   12   21 o  100.707   1.4977  101.517   2.1319  106.224   4.2947   96.879   4.2332  103.026   2.0843   98.387   2.1513 4.638580 2.995364 
1 1 1  -10   12   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   12   23 o   87.805   1.2414   76.305   1.5226   87.122   3.4560   67.787   2.7218   93.303   1.8520   82.307   1.6534 10.99577 2.482704 
1 1 1  -10   12   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   12   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   12   26 o   48.419   1.7384   23.479   1.6835   23.479   1.6835  ?   ?    48.419   1.7384  ?   ?       ?      ? 
1 1 1  -10   12   27 o  123.499   1.5502  152.596   2.6919  146.949   5.0166  159.136   5.8091  121.060   2.0719  125.939   2.3063 -4.879463 3.100337 
1 1 1  -10   12   28 o   12.528   2.5773   1.5641   0.5185   0.7434   1.0752   2.3286   1.0015   10.154   3.8484   14.902   3.4293 -4.747443 5.154647 
1 1 1  -10   12   29 o  108.200   1.4964  117.584   2.2880  119.467   4.5035  115.639   4.6510  109.091   2.0641  107.308   2.1671 1.782906 2.992834 
1 1 1  -10   12   30 o   60.215   1.2742   36.059   1.0762   41.911   2.3869   31.254   1.9599   64.619   1.8469   55.812   1.7558 8.806805 2.548369 
1 1 1  -10   12   31 o   30.249   1.6560   9.2285   0.7014   9.4495   1.3087   8.9733   1.5114   30.657   2.1344   29.842   2.5324 0.8152447 3.311908 
1 1 1  -10   12   32 o   81.676   1.9558   0.0000   0.0000  ?   ?    67.080   3.1949  ?   ?    81.676   1.9558      ?      ? 
1 1 1  -10   12   33 o   13.974   3.2225   1.9604   0.7234   1.9845   1.2810   1.9292   1.6620   13.822   4.2350   14.126   4.8583 -0.3038816 6.445032 
1 1 1  -10   12   34 o   23.987   2.2648   5.9538   0.7476   6.4911   1.3670   5.3053   1.6497   25.272   2.7046   22.701   3.6334 2.570898 4.529521 
1 1 1  -10   12   35 o   28.806   2.2154   9.1685   0.7890   11.422   1.3517   6.0088   1.8954   33.609   2.0109   24.003   3.9483 9.606230 4.430852 
1 1 1  -10   12   36 o   31.162   2.0628   9.8556   0.8978   8.7306   1.6036   11.287   2.0398   29.210   2.7449   33.114   3.0799 -3.904299 4.125596 
1 1 1  -10   12   37 o   27.102   2.4698   7.7038   0.9376   8.3220   1.8002   7.0318   1.9569   28.341   3.1760   25.863   3.7831 2.477594 4.939543 
1 1 1  -10   12   38 o   12.005   3.2618   0.7217   0.8768  -0.9492   1.7818   2.3409   1.7265   9.2810   4.2449   14.729   4.9536 -5.447967 6.523592 
1 1 1  -10   12   39 o   13.049   3.3821   1.6183   0.8326   1.0660   1.7848   2.1012   1.5606   12.125   4.8554   13.972   4.7096 -1.847095 6.764247 
1 1 1  -10   12   40 f   42.765   1.8307   19.007   1.1067   19.639   2.2118   18.374   2.2149   43.507   2.5420   42.024   2.6353 1.482086 3.661448 
1 1 1  -10   12   41 o   23.218   2.9093   6.1425   0.9201   4.8691   1.8401   7.4158   1.8401   20.298   4.6331   26.139   3.5199 -5.841413 5.818512 
1 1 1  -10   12   42 o   10.327   3.0401   0.1161   0.8012   1.6865   1.6712  -1.3302   1.5391   12.753   4.8082   7.9014   3.7214 4.851267 6.080119 
1 1 1  -10   12   43 o   22.622   3.9479   6.5456   1.2553   4.8384   2.2487   8.7030   2.8416   19.252   5.5407   25.992   5.6252 -6.740072 7.895709 
1 1 1  -10   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   13    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   13    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   13    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   13    6 o   22.132   2.8940   6.5012   0.5092   2.5160   2.2579   7.6616   0.6574   16.586   5.6649   27.679   1.1876 -11.09330 5.788087 
1 1 1  -10   13    7 o  204.879   2.5235  417.670   6.9084  431.588   17.320  408.434   11.492  207.688   4.1697  202.071   2.8436 5.616943 5.047051 
1 1 1  -10   13    8 o  508.488   4.2532  2586.83   30.542  2659.44   63.510  2519.57   58.835  515.339   6.1620  501.638   5.8643 13.70154 8.506479 
1 1 1  -10   13    9 o  134.874   1.5962  177.976   2.7103  167.971   4.1748  196.491   7.7261  129.596   1.6107  140.153   2.7563 -10.55629 3.192432 
1 1 1  -10   13   10 o  476.196   4.7500  2270.19   45.238  2270.19   45.238  ?   ?   476.196   4.7500  ?   ?       ?      ? 
1 1 1  -10   13   11 o  245.400   2.5504  605.077   8.1145  612.867   13.151  592.527   21.188  247.512   2.6567  243.288   4.3544 4.224121 5.100884 
1 1 1  -10   13   12 o  163.533   2.0163  265.103   4.5372  249.919   7.8612  285.828   10.730  158.057   2.4868  169.010   3.1745 -10.95288 4.032603 
1 1 1  -10   13   13 o  382.645   3.9665  1462.21   19.555  1445.78   31.239  1489.70   52.285  379.992   4.1105  385.298   6.7851 -5.305359 7.933053 
1 1 1  -10   13   14 o   98.581   1.4466   96.057   1.9941  112.764   4.5128   82.830   3.5727  106.168   2.1253   90.995   1.9632 15.17307 2.893250 
1 1 1  -10   13   15 o  127.843   1.4793  163.568   2.6613  162.616   5.6371  164.419   5.0411  127.487   2.2109  128.199   1.9661 -0.7121429 2.958658 
1 1 1  -10   13   16 o  274.800   2.4689  755.372   9.5736  779.105   20.088  733.762   18.291  278.906   3.6012  270.694   3.3785 8.212250 4.937871 
1 1 1  -10   13   17 o  210.319   2.0354  441.634   6.0340  417.251   11.376  469.177   12.850  204.161   2.7859  216.477   2.9680 -12.31601 4.070710 
1 1 1  -10   13   18 o  240.152   2.2661  572.891   7.6020  527.060   13.652  630.478   17.154  229.427   2.9752  250.876   3.4188 -21.44875 4.532145 
1 1 1  -10   13   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   13   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   13   21 o  132.257   2.1822   0.0000   0.0000  ?   ?   175.070   5.7723  ?   ?   132.257   2.1822      ?      ? 
1 1 1  -10   13   22 o   31.310   1.5976   9.7413   0.6933   7.0164   1.2595   13.077   1.5421   26.474   2.3788   36.146   2.1332 -9.672791 3.195188 
1 1 1  -10   13   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   13   24 o  185.636   1.9721  345.567   5.1739  357.488   10.294  333.521   10.402  188.866   2.7253  182.406   2.8513 6.460022 3.944232 
1 1 1  -10   13   25 o   93.425   1.8443   87.186   2.4188  104.654   5.1886   71.931   4.5312  102.164   2.5394   84.687   2.6753 17.47745 3.688551 
1 1 1  -10   13   26 o  143.460   2.4990  206.475   7.1700  206.475   7.1700  ?   ?   143.460   2.4990  ?   ?       ?      ? 
1 1 1  -10   13   27 o   67.141   1.2009   45.318   1.1343   50.746   2.2733   39.911   2.2641   71.175   1.5970   63.107   1.7938 8.068298 2.401703 
1 1 1  -10   13   28 o   44.219   1.0990   19.591   0.6854   19.621   1.3148   19.559   1.4316   44.257   1.4854   44.180   1.6201 0.7661438E-01 2.198022 
1 1 1  -10   13   29 o   81.219   1.4244   66.265   1.6323   60.061   3.2133   72.671   3.3178   77.342   2.0773   85.095   1.9494 -7.753456 2.848794 
1 1 1  -10   13   30 o   75.464   1.3591   56.892   1.4409   61.732   3.1519   52.817   2.6542   78.391   2.0104   72.538   1.8295 5.852562 2.718223 
1 1 1  -10   13   31 o   30.195   1.9634   9.4265   0.8098   6.8997   1.6589   11.836   1.5821   26.101   3.1778   34.289   2.3070 -8.187731 3.926899 
1 1 1  -10   13   32 o   64.627   1.3099   41.686   1.1891   37.334   2.1811   46.903   2.6143   60.955   1.7891   68.299   1.9139 -7.343231 2.619873 
1 1 1  -10   13   33 o   8.4952   2.7228  -0.7635   0.7058  -0.6175   1.4961  -0.8940   1.3363   8.9647   4.0203   8.0257   3.6730 0.9389801 5.445533 
1 1 1  -10   13   34 o   35.335   1.8390   12.371   0.8911   10.546   1.5053   15.019   2.1842   32.273   2.3321   38.398   2.8442 -6.124664 3.678045 
1 1 1  -10   13   35 o   12.837   3.3180   1.4790   0.7889   1.2657   1.6650   1.6712   1.4991   12.538   4.7782   13.136   4.6049 -0.5977688 6.635978 
1 1 1  -10   13   36 o   24.582   2.1421   6.1948   0.7163   6.0641   1.2288   6.3775   1.7172   24.380   2.5201   24.784   3.4645 -0.4039230 4.284115 
1 1 1  -10   13   37 o   82.424   1.5757   69.634   1.8187   77.371   3.5359   61.440   3.7448   87.299   2.0251   77.549   2.4144 9.749886 3.151315 
1 1 1  -10   13   38 f   28.499   2.3739   8.7503   0.8780   9.6584   1.4838   7.4342   2.1504   30.685   2.4178   26.314   4.0860 4.370766 4.747760 
1 1 1  -10   13   39 o   21.350   3.6287   5.3229   1.0869   6.0180   2.1258   4.5957   2.2241   22.977   4.7840   19.723   5.4575 3.254026 7.257457 
1 1 1  -10   13   40 o   45.437   1.7297   21.214   1.0505   20.518   1.7480   22.263   2.6327   44.793   1.9512   46.080   2.8567 -1.286995 3.459402 
1 1 1  -10   13   41 o   12.061   3.2281   1.4350   0.7547   1.4039   1.4561   1.4684   1.5667   11.918   4.4895   12.204   4.6396 -0.2862577 6.456131 
1 1 1  -10   13   42 f   32.778   1.9785   11.408   0.9146   12.500   1.8493   10.340   1.8094   34.404   2.6877   31.153   2.9041 3.251013 3.956938 
1 1 1  -10   13   43 o   18.226   4.6658   4.5968   1.7229   6.6632   3.0874   1.9876   3.8984   21.460   6.5744   14.991   6.6224 6.468446 9.331653 
1 1 1  -10   14    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   14    4 o  341.471   3.7204  1154.96   16.660  1221.13   43.659  1114.13   26.941  349.239   6.2506  333.703   4.0367 15.53638 7.440804 
1 1 1  -10   14    5 o  129.446   1.7464  159.761   2.5239  188.277   8.7060  148.119   3.5543  137.192   3.1729  121.700   1.4603 15.49178 3.492841 
1 1 1  -10   14    6 f  548.521   5.7459  3003.46   41.884  3074.98  105.861  2956.64   69.304  553.667   9.5600  543.375   6.3772 10.29132 11.49183 
1 1 1  -10   14    7 o  461.152   4.5667  2131.04   26.184  2126.13   73.740  2133.74   40.600  460.548   8.0057  461.757   4.3962 -1.209412 9.133345 
1 1 1  -10   14    8 o  437.004   3.7107  1911.56   22.921  1934.04   46.869  1890.03   44.857  439.510   5.3320  434.498   5.1620 5.012451 7.421340 
1 1 1  -10   14    9 o   11.946   1.9212   1.3770   0.4025  -0.2703   0.8571   2.8355   0.7588   7.0548   3.1123   16.837   2.2534 -9.781847 3.842395 
1 1 1  -10   14   10 o  111.992   1.4041  121.794   2.0052  111.965   3.1058  139.702   5.6586  105.807   1.4677  118.177   2.3941 -12.36960 2.808187 
1 1 1  -10   14   11 o  119.225   1.5609  141.603   2.5867  185.641   5.6586  104.522   4.7647  136.232   2.0768  102.219   2.3306 34.01324 3.121707 
1 1 1  -10   14   12 o  253.001   2.5523  647.255   8.7134  679.796   15.080  602.723   20.638  260.651   2.8928  245.350   4.2058 15.30151 5.104600 
1 1 1  -10   14   13 o   97.109   1.3081   94.993   1.7460   99.422   3.1212   89.371   3.9629   99.700   1.5653   94.518   2.0964 5.182060 2.616256 
1 1 1  -10   14   14 o  283.076   3.0155  778.126   10.540  722.476   15.901  887.555   31.267  268.665   2.9592  297.486   5.2552 -28.82101 6.031056 
1 1 1  -10   14   15 o   77.165   1.2050   59.756   1.2464   60.592   2.1074   58.546   3.0505   77.833   1.3538   76.498   1.9938 1.334793 2.410014 
1 1 1  -10   14   16 o  203.575   2.0117  414.027   5.7809  441.904   12.134  388.663   11.041  210.103   2.8877  197.047   2.8016 13.05656 4.023391 
1 1 1  -10   14   17 o  123.238   1.4020  151.599   2.4377  142.396   4.6295  161.833   5.1487  119.298   1.9403  127.177   2.0242 -7.878540 2.803969 
1 1 1  -10   14   18 f   85.031   1.2897   72.210   1.5356   70.782   2.8232   73.912   3.3669   84.114   1.6782   85.947   1.9587 -1.833237 2.579303 
1 1 1  -10   14   19 o  228.852   3.4183   0.0000   0.0000  ?   ?   524.593   15.646  ?   ?   228.852   3.4183      ?      ? 
1 1 1  -10   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   14   21 f   37.806   1.9217   0.0000   0.0000  ?   ?    14.303   1.4531  ?   ?    37.806   1.9217      ?      ? 
1 1 1  -10   14   22 o  197.879   2.0356  389.305   5.6537  437.907   12.488  349.096   10.331  209.066   2.9865  186.691   2.7669 22.37558 4.071257 
1 1 1  -10   14   23 o   13.875   2.8412   1.9720   0.5910   2.1381   1.1520   1.7971   1.2134   14.361   3.9075   13.388   4.1258 0.9726477 5.682477 
1 1 1  -10   14   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   14   25 o  187.284   2.0530  350.020   5.4051  388.448   11.803  317.552   9.9717  196.687   3.0004  177.881   2.8029 18.80569 4.105910 
1 1 1  -10   14   26 o   16.683   2.7400   2.8912   0.6241   2.6819   1.1028   3.1642   1.4377   16.008   3.5391   17.359   4.1840 -1.351389 5.480085 
1 1 1  -10   14   27 o   81.204   1.7686   66.088   2.8723   66.088   2.8723  ?   ?    81.204   1.7686  ?   ?       ?      ? 
1 1 1  -10   14   28 o   57.344   1.2736   32.767   1.0119   34.732   2.3316   31.261   1.7879   58.837   1.9814   55.851   1.6006 2.985779 2.547163 
1 1 1  -10   14   29 f   53.891   1.4107   29.047   1.0681   27.556   1.9753   30.803   2.3255   52.402   1.8848   55.380   2.0996 -2.978123 2.821458 
1 1 1  -10   14   30 o   46.627   1.4041   22.168   0.9013   28.659   1.8401   15.938   1.7664   53.443   1.7216   39.810   2.2185 13.63333 2.808145 
1 1 1  -10   14   31 o   44.657   1.4325   19.876   0.8785   18.825   1.5176   21.320   2.0859   43.299   1.7524   46.015   2.2665 -2.715935 2.865002 
1 1 1  -10   14   32 o   35.493   1.4761   12.517   0.7298   9.6399   1.3087   16.143   1.6497   30.940   2.1149   40.045   2.0597 -9.105816 2.952154 
1 1 1  -10   14   33 o   60.748   1.3079   37.143   1.1208   36.999   2.1504   37.300   2.3409   60.642   1.7730   60.855   1.9233 -0.2134972 2.615875 
1 1 1  -10   14   34 o   34.911   1.9672   12.250   0.9424   11.290   1.6159   13.594   2.2610   33.368   2.4213   36.454   3.1012 -3.086273 3.934473 
1 1 1  -10   14   35 f   15.760   3.2445   2.6898   0.7662   2.9430   1.3425   2.3531   1.7848   16.454   4.0915   15.066   5.0366 1.388557 6.489085 
1 1 1  -10   14   36 o   36.654   2.0608   13.865   1.0614   15.010   2.0675   12.657   2.1811   38.286   2.7000   35.021   3.1140 3.264221 4.121535 
1 1 1  -10   14   37 o   11.275   3.2286   0.7538   0.7945   0.6328   1.4653   0.8970   1.7357   10.710   4.3541   11.839   4.7684 -1.129140 6.457237 
1 1 1  -10   14   38 o   8.2758   2.7421  -1.2056   0.7563  -0.7649   1.2073  -1.9446   2.0244   7.5614   3.4733   8.9901   4.2440 -1.428669 5.484155 
1 1 1  -10   14   39 o   37.317   1.8019   14.268   0.9355   13.342   1.6650   15.455   2.1350   36.050   2.3093   38.584   2.7667 -2.533661 3.603853 
1 1 1  -10   14   40 o   46.439   1.9900   22.557   1.3035   21.584   2.4760   23.639   2.7525   45.451   2.7239   47.428   2.9018 -1.977566 3.979923 
1 1 1  -10   14   41 o   56.438   1.6828   33.227   1.3280   34.323   2.4791   31.961   2.8600   57.645   2.1503   55.231   2.5892 2.413769 3.365665 
1 1 1  -10   14   42 o   45.793   1.7139   21.969   1.0996   17.904   2.1166   26.364   2.2886   41.255   2.5652   50.330   2.2736 -9.074425 3.427817 
1 1 1  -10   14   43 o   13.935   4.2568   1.0945   1.6595   3.4283   3.0966  -1.6005   3.5758   16.063   6.4094   11.806   5.6037 4.256702 8.513609 
1 1 1  -10   15    1 o  331.327   2.8818  1095.75   13.468  1034.15   25.534  1164.50   28.502  321.501   3.9711  341.153   4.1773 -19.65222 5.763659 
1 1 1  -10   15    2 o  323.415   2.8642  1045.47   13.087  1003.00   25.304  1090.96   27.107  316.621   3.9959  330.208   4.1046 -13.58698 5.728455 
1 1 1  -10   15    3 o  601.544   6.9822  3629.48   59.376  3670.73  121.037  3589.75  116.552  604.873   10.005  598.214   9.7416 6.658142 13.96431 
1 1 1  -10   15    4 o  223.831   2.4777  512.350   7.0697  458.373   18.426  545.952   11.471  214.029   4.3045  233.632   2.4549 -19.60344 4.955343 
1 1 1  -10   15    5 o  290.969   3.2626  869.284   11.622  775.830   32.287  921.845   18.159  278.368   5.7993  303.570   2.9908 -25.20224 6.525099 
1 1 1  -10   15    6 o  574.433   6.0470  3280.46   45.675  3441.41  118.763  3179.89   74.219  585.444   10.143  563.421   6.5865 22.02277 12.09392 
1 1 1  -10   15    7 o  400.105   4.0114  1584.03   19.561  1664.81   57.738  1542.65   29.583  407.568   7.0833  392.642   3.7672 14.92593 8.022752 
1 1 1  -10   15    8 o   99.983   1.5301   0.0000   0.0000  ?   ?    99.978   3.0597  ?   ?    99.983   1.5301      ?      ? 
1 1 1  -10   15    9 o  302.436   3.0512  925.229   12.178  962.042   20.343  870.328   30.339  310.075   3.2803  294.796   5.1458 15.27896 6.102394 
1 1 1  -10   15   10 o   50.070   1.0249   25.235   0.7099   33.098   1.4991   18.162   1.3486   57.528   1.3030   42.613   1.5824 14.91439 2.049794 
1 1 1  -10   15   11 o  325.417   3.2055  1044.69   13.219  1002.94   20.585  1119.62   36.938  316.577   3.2513  334.256   5.5254 -17.67899 6.410946 
1 1 1  -10   15   12 o  199.959   2.0507  404.974   5.6541  443.388   10.383  359.049   12.414  210.515   2.4662  189.403   3.2771 21.11256 4.101410 
1 1 1  -10   15   13 f  324.712   3.3151  1052.71   13.931  1040.29   22.355  1073.24   36.968  322.341   3.4676  327.082   5.6513 -4.740265 6.630292 
1 1 1  -10   15   14 o  175.946   1.9468  315.249   4.5287  337.136   7.6677  283.671   11.062  183.568   2.0885  168.324   3.2860 15.24428 3.893558 
1 1 1  -10   15   15 o  124.415   1.6527  156.312   2.8708  180.950   5.6494  130.858   5.8368  134.481   2.1004  114.348   2.5522 20.13372 3.305396 
1 1 1  -10   15   16 o  156.046   1.9356  246.061   4.2088  274.121   8.0302  215.157   8.8443  165.500   2.4260  146.592   3.0166 18.90799 3.871140 
1 1 1  -10   15   17 o  187.524   2.6186   0.0000   0.0000  ?   ?   352.008   9.8212  ?   ?   187.524   2.6186      ?      ? 
1 1 1  -10   15   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   15   19 o   96.863   2.6371   0.0000   0.0000  ?   ?    93.920   5.1087  ?   ?    96.863   2.6371      ?      ? 
1 1 1  -10   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   15   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   15   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   15   23 o   64.465   1.4701   0.0000   0.0000  ?   ?    41.583   1.8954  ?   ?    64.465   1.4701      ?      ? 
1 1 1  -10   15   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   15   25 o   39.552   1.4306   15.731   0.7958   16.896   1.5483   14.500   1.6374   41.069   1.8850   38.035   2.1524 3.033508 2.861142 
1 1 1  -10   15   26 o   27.071   1.5261   7.6480   0.5518   9.7352   1.0414   5.2961   1.1735   31.175   1.6703   22.968   2.5547 8.206945 3.052223 
1 1 1  -10   15   27 o   35.076   1.4376   12.371   0.7104   11.111   1.4193   13.634   1.4223   33.279   2.1324   36.874   1.9287 -3.594975 2.875216 
1 1 1  -10   15   28 o   64.895   1.3627   41.918   1.2372   38.385   2.2333   46.307   2.7740   61.866   1.8050   67.924   2.0420 -6.058136 2.725367 
1 1 1  -10   15   29 o   23.423   2.2709   5.8092   0.6799   6.6693   1.1889   4.6602   1.5882   25.753   2.3082   21.094   3.9115 4.659527 4.541739 
1 1 1  -10   15   30 o   72.782   1.2938   53.353   1.3065   54.808   2.3716   51.570   2.9092   73.923   1.6041   71.642   2.0304 2.280556 2.587565 
1 1 1  -10   15   31 o   36.248   1.7841   13.171   0.9071   10.832   1.6773   15.925   1.9753   32.761   2.5599   39.734   2.4856 -6.973034 3.568102 
1 1 1  -10   15   32 o   52.388   1.3650   27.373   1.0030   31.466   2.2272   24.020   1.8248   55.909   1.9918   48.867   1.8671 7.041611 2.730080 
1 1 1  -10   15   33 o   27.309   1.7841   7.7252   0.6668   9.5631   1.2964   5.7784   1.3732   30.783   2.1057   23.834   2.8807 6.948900 3.568215 
1 1 1  -10   15   34 o   73.377   1.3181   53.972   1.3582   59.689   2.9860   49.201   2.4914   76.892   1.9417   69.862   1.7831 7.029434 2.636182 
1 1 1  -10   15   35 o   36.359   1.8934   13.689   0.9460   15.237   1.7418   11.849   2.0705   38.752   2.2474   33.967   3.0478 4.784630 3.786842 
1 1 1  -10   15   36 o   37.494   1.9509   15.186   0.9391   18.404   1.6404   10.878   2.1965   42.633   1.9239   32.354   3.3944 10.27860 3.901725 
1 1 1  -10   15   37 o   31.269   2.4339   10.503   1.0145   11.892   1.7940   8.6968   2.3347   34.006   2.6379   28.533   4.0912 5.472254 4.867889 
1 1 1  -10   15   38 o   48.946   1.6273   24.118   1.0937   21.427   1.8647   27.934   2.6450   45.838   2.0340   52.054   2.5406 -6.216263 3.254544 
1 1 1  -10   15   39 o   11.640   3.5002   0.0963   1.0411  -1.3578   1.9077   1.8432   2.2917   9.1273   4.2593   14.152   5.5555 -5.024986 7.000411 
1 1 1  -10   15   40 o   31.439   2.2141   10.392   0.9450   9.9072   1.6067   11.084   2.2948   30.834   2.6054   32.043   3.5807 -1.209629 4.428267 
1 1 1  -10   15   41 o   44.185   2.0711   20.661   1.2935   19.741   2.5344   21.621   2.6419   43.175   2.9350   45.195   2.9228 -2.019669 4.142102 
1 1 1  -10   15   42 o   25.413   2.8055   7.2869   0.9556   7.6124   2.2211   7.0410   1.6773   25.365   4.5425   25.461   3.2938 -0.9605026E-01 5.611048 
1 1 1  -10   16    1 o  156.728   1.4696  245.652   3.2560  247.029   6.6355  244.325   6.3928  157.158   2.1111  156.297   2.0451 0.8615265 2.939234 
1 1 1  -10   16    2 o  162.382   1.5798  263.606   3.6263  253.483   7.0994  274.176   7.4127  159.197   2.2298  165.567   2.2386 -6.370407 3.159601 
1 1 1  -10   16    3 o  438.529   5.5434  1928.37   34.357  1844.88   68.595  2012.15   68.834  428.996   7.9948  448.063   7.6813 -19.06744 11.08690 
1 1 1  -10   16    4 o  233.532   2.7146  542.475   8.3639  560.732   21.516  530.866   13.683  236.699   4.5451  230.364   2.9698 6.334885 5.429299 
1 1 1  -10   16    5 o  171.211   2.1914  282.287   4.0943  320.769   14.386  266.978   5.7231  179.038   4.0176  163.384   1.7514 15.65381 4.382802 
1 1 1  -10   16    6 o  345.581   3.5395  1200.56   15.360  1178.19   42.357  1213.29   24.100  342.938   6.1756  348.224   3.4604 -5.286072 7.078982 
1 1 1  -10   16    7 o  377.278   3.7900  1394.21   17.445  1527.64   52.076  1326.99   26.232  390.400   6.6696  364.156   3.6017 26.24341 7.580004 
1 1 1  -10   16    8 o  328.818   2.8411  1080.10   13.186  1019.62   25.169  1146.64   27.697  319.176   3.9428  338.461   4.0916 -19.28568 5.682168 
1 1 1  -10   16    9 o   48.433   0.9273   23.564   0.6298   25.067   1.2012   21.906   1.3240   50.065   1.1996   46.801   1.4145 3.263828 1.854689 
1 1 1  -10   16   10 o  254.579   2.6288  656.058   8.8286  684.180   14.758  614.185   21.974  261.497   2.8218  247.662   4.4363 13.83586 5.257688 
1 1 1  -10   16   11 o  337.084   3.3260  1144.32   14.738  1166.33   24.327  1110.48   37.389  341.344   3.5634  332.823   5.6170 8.520813 6.651962 
1 1 1  -10   16   12 o  132.761   1.6180  175.455   2.8615  171.937   4.7432  180.805   7.2131  131.104   1.8089  134.418   2.6831 -3.313522 3.235912 
1 1 1  -10   16   13 o  190.637   2.1495  354.140   5.1417  330.412   7.8735  398.801   14.819  181.726   2.1663  199.549   3.7132 -17.82365 4.298930 
1 1 1  -10   16   14 o  234.247   2.6137  539.867   8.2222  499.009   13.572  602.661   20.859  223.264   3.0395  245.230   4.2529 -21.96658 5.227402 
1 1 1  -10   16   15 o  105.818   1.4596  113.021   2.0959  118.260   3.6557  105.981   4.9121  108.727   1.6811  102.909   2.3866 5.818375 2.919282 
1 1 1  -10   16   16 o  125.127   1.5436  160.018   2.6139  179.398   4.6787  135.484   5.9228  133.911   1.7469  116.344   2.5454 17.56655 3.087192 
1 1 1  -10   16   17 o   65.694   1.1701   42.474   1.0623   49.026   2.5190   37.696   1.8371   70.001   1.7993   61.387   1.4963 8.614376 2.340143 
1 1 1  -10   16   18 o  153.288   2.5392  235.186   7.7844  235.186   7.7844  ?   ?   153.288   2.5392  ?   ?       ?      ? 
1 1 1  -10   16   19 o  268.111   3.6362   0.0000   0.0000  ?   ?   720.377   19.498  ?   ?   268.111   3.6362      ?      ? 
1 1 1  -10   16   20 o   43.169   1.2400   18.719   0.7407   18.030   1.6620   19.274   1.3363   42.446   1.9577   43.892   1.5223 -1.446308 2.479915 
1 1 1  -10   16   21 f  164.732   2.5688   0.0000   0.0000  ?   ?   271.734   8.4634  ?   ?   164.732   2.5688      ?      ? 
1 1 1  -10   16   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   16   23 o   56.397   1.6594   31.946   1.2140   32.225   1.9661   31.494   3.1734   56.742   1.7325   56.052   2.8308 0.6898422 3.318840 
1 1 1  -10   16   24 f   75.595   1.2599   57.198   1.3394   56.826   2.5190   57.621   2.8600   75.339   1.6718   75.852   1.8853 -0.5134659 2.519763 
1 1 1  -10   16   25 o  151.707   2.4947  230.894   7.5694  230.894   7.5694  ?   ?   151.707   2.4947  ?   ?       ?      ? 
1 1 1  -10   16   26 o   34.048   1.5050   11.774   0.7119   9.7812   1.4746   13.634   1.3763   31.216   2.3618   36.880   1.8658 -5.664021 3.009923 
1 1 1  -10   16   27 o   54.823   1.3175   30.141   1.0205   28.213   2.0122   32.124   2.0705   53.042   1.8968   56.605   1.8289 -3.562378 2.634899 
1 1 1  -10   16   28 o  103.964   1.5529  108.777   2.2770  100.814   4.5926  116.607   4.5158  100.163   2.2926  107.766   2.0952 -7.603233 3.105773 
1 1 1  -10   16   29 o   11.267   3.0615   0.7215   0.7221  -0.1690   1.5974   1.4561   1.3179   10.016   4.3351   12.518   4.3243 -2.502618 6.123085 
1 1 1  -10   16   30 o   21.490   2.6548   4.8956   0.7633   3.7939   1.6312   5.8644   1.4346   18.892   4.3959   24.087   2.9780 -5.195265 5.309636 
1 1 1  -10   16   31 o   12.442   2.8708   1.5304   0.5814   1.6558   1.0844   1.3855   1.2534   12.704   3.8973   12.180   4.2162 0.5244989 5.741513 
1 1 1  -10   16   32 o   72.886   1.8271   53.444   2.6634   53.444   2.6634  ?   ?    72.886   1.8271  ?   ?       ?      ? 
1 1 1  -10   16   33 o   22.789   2.2577   5.2811   0.7223   4.3899   1.3425   6.3191   1.5636   20.712   3.2408   24.866   3.1441 -4.154453 4.515326 
1 1 1  -10   16   34 o   24.905   2.0741   6.5044   0.7019   4.5128   1.4100   8.4787   1.3978   20.922   3.3698   28.889   2.4192 -7.966795 4.148267 
1 1 1  -10   16   35 o   11.255   3.2667   0.5680   0.8337   0.9216   1.4961   0.1229   1.8831   11.443   4.4895   11.066   4.7465 0.3770351 6.533343 
1 1 1  -10   16   36 o   33.124   2.0293   11.374   0.9373   12.432   1.7787   10.196   1.9814   34.862   2.5510   31.385   3.1566 3.477139 4.058571 
1 1 1  -10   16   37 o   19.710   3.1339   4.3727   0.8779   3.1027   1.8493   5.5204   1.6712   16.565   5.0911   22.856   3.6558 -6.291416 6.267719 
1 1 1  -10   16   38 o   14.381   3.3951   2.1732   0.8543   2.9491   1.5053   1.1551   1.9753   16.133   4.4983   12.628   5.0866 3.505380 6.790266 
1 1 1  -10   16   39 o   39.296   1.8422   16.022   1.0211   14.334   1.9784   17.824   2.1105   37.125   2.6645   41.468   2.5447 -4.343498 3.684407 
1 1 1  -10   16   40 o   10.787   3.3447  -0.1846   1.0120  -1.4008   1.9937   1.0691   2.0552   9.2151   4.3165   12.359   5.1104 -3.144158 6.689441 
1 1 1  -10   16   41 o   57.374   1.9094   34.882   1.5252   38.925   2.9184   30.456   3.1949   61.193   2.3846   53.556   2.9828 7.636860 3.818789 
1 1 1  -10   16   42 o   19.268   4.3841   4.6746   1.1539   3.9045   1.6128   6.6109   4.0550   18.032   4.4850   20.504   7.5343 -2.471693 8.768222 
1 1 1  -10   17    1 o  244.724   2.0968  597.719   7.2413  552.222   13.799  647.955   15.237  234.949   2.9367  254.499   2.9936 -19.54980 4.193506 
1 1 1  -10   17    2 o  342.301   3.9526  1183.34   17.983  1123.58   44.307  1224.17   30.268  334.868   6.6157  349.734   4.3274 -14.86526 7.905238 
1 1 1  -10   17    3 o  147.348   1.8774  220.849   3.2566  206.641   9.7352  227.991   4.8937  143.712   3.3870  150.985   1.6206 -7.272781 3.754780 
1 1 1  -10   17    4 o  513.861   6.3319  2651.35   45.995  2617.16   93.097  2684.74   90.910  510.550   9.1173  517.173   8.7891 -6.623138 12.66387 
1 1 1  -10   17    5 o   66.159   1.3441   44.944   0.9190   41.205   3.2317   46.430   1.2841   64.180   2.5177   68.138   0.9423 -3.957710 2.688252 
1 1 1  -10   17    6 o  179.468   2.2958  315.801   4.6301  339.281   15.403  305.710   6.6202  184.108   4.1832  174.829   1.8933 9.279099 4.591671 
1 1 1  -10   17    7 o   26.432   1.8228   6.8583   0.5754   7.3882   1.7633   6.6017   0.8540   27.173   3.2446   25.692   1.6620 1.481083 3.645564 
1 1 1  -10   17    8 o  305.181   2.6352  931.969   11.360  938.959   23.430  925.390   22.051  306.284   3.8249  304.077   3.6259 2.207031 5.270358 
1 1 1  -10   17    9 o  327.470   3.3184  1079.89   15.077  1129.83   27.556  1019.56   33.291  335.935   4.1014  319.006   5.2180 16.92978 6.636894 
1 1 1  -10   17   10 o  200.255   2.2268  399.331   6.0948  388.282   10.503  414.606   14.521  196.993   2.6659  203.516   3.5676 -6.523010 4.453611 
1 1 1  -10   17   11 o  190.829   2.1064  359.285   5.2359  342.792   8.3743  386.801   13.971  185.102   2.2621  196.556   3.5541 -11.45412 4.212874 
1 1 1  -10   17   12 o   81.953   1.1711   66.912   1.3298   64.914   2.3593   69.492   3.0474   80.560   1.4643   83.347   1.8282 -2.786491 2.342299 
1 1 1  -10   17   13 o   27.476   1.2066   7.3009   0.4547   5.5941   0.7649   9.8027   1.1213   23.648   1.6173   31.304   1.7910 -7.655237 2.413144 
1 1 1  -10   17   14 o   54.439   0.9654   29.937   0.7310   36.717   1.4807   23.326   1.4438   60.588   1.2219   48.290   1.4950 12.29859 1.930820 
1 1 1  -10   17   15 o   71.574   1.1582   51.667   1.1188   53.723   1.9292   48.829   2.6634   73.287   1.3162   69.861   1.9062 3.426765 2.316494 
1 1 1  -10   17   16 o  174.873   1.9938  309.814   4.6196  324.455   7.7783  288.402   11.376  180.064   2.1599  169.682   3.3520 10.38200 3.987639 
1 1 1  -10   17   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   17   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   17   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   17   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   17   21 o   73.507   2.0269   0.0000   0.0000  ?   ?    54.083   2.9798  ?   ?    73.507   2.0269      ?      ? 
1 1 1  -10   17   22 o   80.996   1.9722   65.673   3.1949   65.673   3.1949  ?   ?    80.996   1.9722  ?   ?       ?      ? 
1 1 1  -10   17   23 o   57.604   1.6993   33.226   1.3815   32.683   2.6511   33.817   2.8846   57.117   2.3208   58.091   2.4828 -0.9743805 3.398616 
1 1 1  -10   17   24 o   91.589   1.9085   84.028   3.4959   84.028   3.4959  ?   ?    91.589   1.9085  ?   ?       ?      ? 
1 1 1  -10   17   25 o   93.706   2.0211   0.0000   0.0000  ?   ?    88.010   3.7878  ?   ?    93.706   2.0211      ?      ? 
1 1 1  -10   17   26 o   40.962   1.2630   16.845   0.7258   17.225   1.3640   16.414   1.5514   41.463   1.6448   40.461   1.9171 1.001827 2.526007 
1 1 1  -10   17   27 o   58.518   1.2891   33.137   1.0324   25.531   1.7265   44.452   2.5682   50.467   1.7105   66.568   1.9290 -16.10169 2.578137 
1 1 1  -10   17   28 o   52.226   1.3197   26.589   0.9459   21.805   1.5944   33.568   2.3255   46.629   1.7096   57.823   2.0109 -11.19401 2.639404 
1 1 1  -10   17   29 o   23.258   2.1328   5.4798   0.6980   4.7985   1.3824   6.1747   1.4100   21.781   3.1735   24.735   2.8504 -2.953989 4.265614 
1 1 1  -10   17   30 o   27.588   2.0859   7.9233   0.7532   8.8289   1.2841   6.6386   1.8217   29.622   2.1674   25.553   3.5645 4.069132 4.171772 
1 1 1  -10   17   31 o   25.039   2.3125   6.4669   0.7710   4.2455   1.4223   9.0962   1.6835   20.097   3.6753   29.980   2.8077 -9.882328 4.625003 
1 1 1  -10   17   32 o   44.981   1.6856   20.505   1.0674   21.710   2.0736   19.228   2.1995   46.375   2.2357   43.587   2.5232 2.787506 3.371166 
1 1 1  -10   17   33 o   39.080   1.7033   15.461   0.9405   16.300   1.9476   14.678   1.8186   40.100   2.4285   38.061   2.3891 2.039162 3.406681 
1 1 1  -10   17   34 o   27.547   2.0444   7.7322   0.7911   6.4604   1.4807   9.1914   1.6988   25.113   2.9481   29.981   2.8331 -4.868633 4.088737 
1 1 1  -10   17   35 o   16.546   2.8876   2.9781   0.7976   4.8323   1.3240   0.1690   2.0060   21.663   3.0560   11.429   4.9003 10.23407 5.775133 
1 1 1  -10   17   36 o   17.377   3.3977   3.2474   0.8391   2.3316   1.4039   4.6080   2.0859   14.626   4.4239   20.128   5.1581 -5.501594 6.795372 
1 1 1  -10   17   37 o   48.873   1.4572   23.983   0.9808   21.790   1.6896   27.018   2.3378   46.344   1.8229   51.401   2.2741 -5.057320 2.914484 
1 1 1  -10   17   38 o   23.784   3.3414   6.3840   1.0805   5.6218   2.0183   7.2622   2.3255   22.247   4.6834   25.320   4.7671 -3.072865 6.682740 
1 1 1  -10   17   39 o   9.7998   3.1166  -0.4880   0.9114  -0.1935   1.8493  -0.7741   1.7971   10.218   4.5313   9.3820   4.2802 0.8356056 6.233231 
1 1 1  -10   17   40 o   13.518   3.6130   1.8320   0.9656   2.3593   1.6466   1.0844   2.3347   14.291   4.8377   12.744   5.3678 1.547066 7.226041 
1 1 1  -10   17   41 o   22.196   3.5751   5.9701   1.0861   5.2593   1.9599   6.8536   2.4361   20.893   4.7901   23.498   5.3084 -2.604610 7.150143 
1 1 1  -10   17   42 o   27.551   3.3232   8.8720   1.2488   7.0533   2.1811   11.308   2.9215   24.222   4.6690   30.881   4.7303 -6.658470 6.646398 
1 1 1  -10   18    1 o  208.011   2.6981  420.544   6.8237  473.416   20.644  394.438   10.193  217.451   4.7468  198.570   2.5666 18.88127 5.396214 
1 1 1  -10   18    2 o  489.250   5.7497  2398.71   39.702  2495.33   83.282  2310.68   75.872  498.605   8.3515  479.894   7.9051 18.71054 11.49947 
1 1 1  -10   18    3 o  224.542   3.0553  504.576   9.6904  500.238   18.794  509.193   20.005  223.553   4.2036  225.532   4.4350 -1.979813 6.110622 
1 1 1  -10   18    4 o   16.694   1.6799   1.9505   0.2125   4.5158   1.3578   1.4746   0.2519   21.244   3.1957   12.143   1.0373 9.101641 3.359838 
1 1 1  -10   18    5 o  149.902   1.7168  222.727   3.0481  230.864   9.3389  218.785   4.5251  151.900   3.0740  147.904   1.5297 3.996597 3.433605 
1 1 1  -10   18    6 o  177.661   2.1623  315.169   4.4827  317.648   13.898  313.989   6.6171  178.144   3.9007  177.178   1.8673 0.9654846 4.324633 
1 1 1  -10   18    7 o  287.154   3.0745  818.180   10.661  848.805   31.771  802.713   16.045  291.060   5.4577  283.248   2.8323 7.811981 6.148911 
1 1 1  -10   18    8 o  435.398   3.6732  1899.14   22.546  1904.48   47.300  1894.28   43.082  435.944   5.4250  434.852   4.9536 1.092255 7.346310 
1 1 1  -10   18    9 o  349.815   3.6756  1225.74   17.764  1221.19   31.556  1231.60   40.643  349.166   4.5187  350.465   5.7984 -1.298309 7.351182 
1 1 1  -10   18   10 o   61.760   1.0250   37.911   0.8770   50.961   1.9446   27.190   1.5974   71.381   1.3621   52.138   1.5319 19.24248 2.049907 
1 1 1  -10   18   11 o  160.464   1.8534  257.302   3.9942  255.655   6.7277  259.710   9.8304  159.854   2.1043  161.075   3.0515 -1.220596 3.706725 
1 1 1  -10   18   12 o  162.177   1.8357  261.184   3.9161  254.073   6.3713  272.526   10.162  159.360   1.9990  164.994   3.0796 -5.633911 3.671487 
1 1 1  -10   18   13 o  279.330   2.8712  775.665   10.371  756.719   16.561  807.404   27.743  274.931   3.0119  283.729   4.8890 -8.797943 5.742304 
1 1 1  -10   18   14 o  227.516   2.4572  523.330   7.4646  544.266   12.669  493.301   18.171  233.179   2.7166  221.853   4.0953 11.32617 4.914351 
1 1 1  -10   18   15 o   57.547   1.1292   32.797   0.9008   30.357   1.5821   36.022   2.0920   55.089   1.4359   60.005   1.7432 -4.915882 2.258461 
1 1 1  -10   18   16 o  108.086   1.5868  115.752   2.3616  108.512   4.0919  125.632   5.5849  104.139   1.9646  112.034   2.4925 -7.894669 3.173698 
1 1 1  -10   18   17 o  143.121   2.1429  206.031   4.3084  232.461   8.5924  179.451   8.6415  152.381   2.8194  133.861   3.2278 18.52045 4.285734 
1 1 1  -10   18   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   18   19 o  176.545   1.8006  311.975   4.4938  298.153   8.8351  326.283   9.1453  172.565   2.5599  180.525   2.5330 -7.959503 3.601282 
1 1 1  -10   18   20 o   67.476   1.1901   43.909   1.0980   31.396   1.8432   62.346   2.7156   56.017   1.6452   78.936   1.7202 -22.91929 2.380279 
1 1 1  -10   18   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   18   22 o   31.357   1.8428   9.9479   0.7972   10.681   1.4531   9.0562   1.7664   32.658   2.2246   30.055   2.9386 2.603209 3.685691 
1 1 1  -10   18   23 o   16.869   4.7860   0.0000   0.0000  ?   ?    2.9460   1.6896  ?   ?    16.869   4.7860      ?      ? 
1 1 1  -10   18   24 f   68.786   1.3151   47.458   1.2742   48.645   2.4453   46.166   2.6604   69.692   1.7544   67.880   1.9596 1.812141 2.630188 
1 1 1  -10   18   25 o   74.608   1.2516   54.992   1.2973   72.616   2.9491   41.149   2.3163   85.134   1.7320   64.081   1.8073 21.05252 2.503262 
1 1 1  -10   18   26 o  110.382   1.4895  121.546   2.2977  114.681   4.1533  130.047   5.1425  106.940   1.9419  113.823   2.2590 -6.883339 2.978935 
1 1 1  -10   18   27 o   65.026   1.3304   42.636   1.2145   37.899   2.4791   47.186   2.3808   61.451   2.0171   68.600   1.7353 -7.148949 2.660828 
1 1 1  -10   18   28 o   47.238   1.2399   22.417   0.8263   20.426   1.6404   24.438   1.6650   45.116   1.8180   49.361   1.6866 -4.244301 2.479878 
1 1 1  -10   18   29 o   39.656   1.5043   15.830   0.8417   17.133   1.6896   14.537   1.6773   41.292   2.0459   38.021   2.2058 3.271412 3.008528 
1 1 1  -10   18   30 o   37.340   1.5862   14.093   0.8199   14.503   1.4807   13.584   1.8371   37.982   1.9492   36.697   2.5030 1.285183 3.172452 
1 1 1  -10   18   31 o   75.002   1.3681   56.611   1.4507   57.818   2.8907   55.394   2.9123   75.811   1.9065   74.192   1.9626 1.619255 2.736212 
1 1 1  -10   18   32 o   75.973   1.4187   58.171   1.5221   53.483   2.9737   63.087   3.1181   72.827   2.0416   79.118   1.9705 -6.290924 2.837446 
1 1 1  -10   18   33 o   50.037   1.3844   25.181   0.9744   23.783   1.8125   26.806   2.1074   48.562   1.8662   51.512   2.0455 -2.950016 2.768886 
1 1 1  -10   18   34 o   39.516   1.7649   16.313   0.9279   18.367   1.6251   13.578   2.1627   42.638   1.9057   36.395   2.9711 6.242901 3.529775 
1 1 1  -10   18   35 o   24.587   2.9010   6.4715   0.9764   6.5833   1.8309   6.3437   2.0920   25.111   3.6457   24.063   4.5135 1.047535 5.801980 
1 1 1  -10   18   36 o   16.792   3.4214   2.9594   0.8776   1.4930   1.5022   5.0196   2.1105   12.591   4.5897   20.993   5.0753 -8.401603 6.842816 
1 1 1  -10   18   37 o   47.294   1.8367   22.777   1.2148   18.856   2.1842   27.691   2.7371   42.789   2.5523   51.800   2.6421 -9.010677 3.673496 
1 1 1  -10   18   38 o   28.530   2.4936   8.6081   0.9475   8.4849   1.5821   8.7921   2.3624   28.593   2.7665   28.466   4.1495 0.1276188 4.987168 
1 1 1  -10   18   39 o   18.589   3.5178   4.1110   0.9361   4.2486   1.6558   3.9322   2.1535   19.204   4.4027   17.973   5.4877 1.231514 7.035534 
1 1 1  -10   18   40 o   14.354   3.3920   1.4043   1.0262  -1.7326   1.9077   5.0565   2.2211   8.6293   4.0945   20.078   5.4090 -11.44881 6.783939 
1 1 1  -10   18   41 o   30.429   2.6202   10.126   1.1145   8.4050   1.9968   12.300   2.5221   27.611   3.6160   33.247   3.7930 -5.636208 5.240413 
1 1 1  -10   18   42 o   27.008   5.0315   10.693   1.9460   7.4803   3.4038   14.982   4.5435   22.301   6.9176   31.714   7.3083 -9.413557 10.06308 
1 1 1  -10   19    1 o  234.084   2.8593  548.752   8.6903  547.381   22.770  549.599   14.054  233.796   4.8696  234.372   2.9983 -0.5764465 5.718607 
1 1 1  -10   19    2 o  416.363   5.2642  1739.89   30.898  1750.95   59.194  1727.81   64.635  417.813   7.0838  414.913   7.7890 2.900055 10.52847 
1 1 1  -10   19    3 o  281.219   3.4854  790.199   13.782  763.508   25.703  821.056   29.715  276.134   4.6542  286.305   5.1895 -10.17136 6.970786 
1 1 1  -10   19    4 o  269.692   3.9591  728.814   15.099  740.788   30.219  716.857   30.176  271.910   5.5568  267.474   5.6410 4.435944 7.918275 
1 1 1  -10   19    5 o   88.546   1.8285   78.318   2.2859   85.208   4.7585   71.949   4.3991   92.288   2.5781   84.804   2.5937 7.483856 3.657008 
1 1 1  -10   19    6 o  241.141   2.6390  573.545   7.5746  607.675   23.200  556.999   11.247  246.320   4.7093  235.961   2.3831 10.35812 5.277938 
1 1 1  -10   19    7 o   85.907   1.4050   73.461   1.3844   74.809   4.4083   72.843   2.0183   86.471   2.5490   85.344   1.1825 1.127243 2.809927 
1 1 1  -10   19    8 o  241.031   3.2290  581.477   15.566  581.477   15.566  ?   ?   241.031   3.2290  ?   ?       ?      ? 
1 1 1  -10   19    9 o  279.696   3.0917  776.501   11.607  745.611   19.335  822.896   29.040  272.891   3.5427  286.501   5.0680 -13.61044 6.183418 
1 1 1  -10   19   10 f  214.622   2.3368  463.590   6.7060  473.972   11.333  448.542   16.426  217.629   2.6036  211.616   3.8811 6.013458 4.673521 
1 1 1  -10   19   11 o  208.017   2.4574  420.984   6.4038  391.016   9.7812  477.803   18.546  197.672   2.4741  218.361   4.2466 -20.68947 4.914713 
1 1 1  -10   19   12 o  213.458   2.3637  464.688   6.7425  503.531   11.649  411.310   16.008  224.302   2.5967  202.613   3.9504 21.68863 4.727456 
1 1 1  -10   19   13 o  150.326   1.9661  223.818   3.9913  212.929   6.6939  239.898   9.8857  145.870   2.2945  154.781   3.1934 -8.911514 3.932257 
1 1 1  -10   19   14 o  166.898   2.1039  269.564   4.2835  249.806   6.3959  309.630   12.970  158.006   2.0239  175.791   3.6890 -17.78513 4.207768 
1 1 1  -10   19   15 o   58.158   1.1366   33.227   0.9065   29.746   1.5421   38.191   2.1995   54.532   1.4140   61.784   1.7800 -7.252338 2.273292 
1 1 1  -10   19   16 o  214.122   4.1864   0.0000   0.0000  ?   ?   459.620   17.928  ?   ?   214.122   4.1864      ?      ? 
1 1 1  -10   19   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   19   18 o  169.658   2.0908  289.982   4.6038  295.502   7.4865  281.168   11.956  171.828   2.1785  167.487   3.5693 4.340378 4.181577 
1 1 1  -10   19   19 f   66.816   1.2185   43.897   1.1330   53.606   2.6296   36.548   1.9907   73.193   1.7964   60.439   1.6468 12.75476 2.437003 
1 1 1  -10   19   20 o  171.066   2.6533   0.0000   0.0000  ?   ?   293.099   9.0778  ?   ?   171.066   2.6533      ?      ? 
1 1 1  -10   19   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   19   22 o   59.313   1.4969   35.076   1.2483   29.762   2.3378   41.165   2.6788   54.512   2.1443   64.113   2.0891 -9.600777 2.993717 
1 1 1  -10   19   23 o   61.661   1.8384   38.080   2.2671   38.080   2.2671  ?   ?    61.661   1.8384  ?   ?       ?      ? 
1 1 1  -10   19   24 o   81.561   1.8625   66.647   3.0382   66.647   3.0382  ?   ?    81.561   1.8625  ?   ?       ?      ? 
1 1 1  -10   19   25 o   77.548   1.3071   59.022   1.4038   49.263   2.4269   72.413   3.3300   70.114   1.7307   84.982   1.9593 -14.86795 2.614186 
1 1 1  -10   19   26 o   79.074   1.3476   62.867   1.5014   68.819   2.9952   56.884   3.0106   82.848   1.8076   75.301   1.9990 7.547676 2.695119 
1 1 1  -10   19   27 f   41.037   1.4418   16.904   0.8350   15.292   1.6282   18.601   1.7142   39.026   2.0860   43.048   1.9910 -4.022919 2.883660 
1 1 1  -10   19   28 o   42.532   1.4249   18.167   0.8568   17.612   1.6835   18.742   1.7449   41.871   2.0103   43.193   2.0199 -1.322018 2.849748 
1 1 1  -10   19   29 o   31.112   1.7248   9.7034   0.7549   8.9457   1.4008   10.589   1.6374   29.809   2.3497   32.414   2.5257 -2.605927 3.449671 
1 1 1  -10   19   30 o   72.956   1.3521   53.125   1.3813   48.857   2.5037   58.377   3.0812   69.734   1.7952   76.178   2.0224 -6.443863 2.704192 
1 1 1  -10   19   31 o   16.437   3.0785   2.8788   0.7260   2.5129   1.3670   3.2932   1.5483   15.367   4.2874   17.507   4.4189 -2.139402 6.156998 
1 1 1  -10   19   32 o   42.348   1.8518   18.121   1.1046   16.257   2.0675   20.260   2.3716   40.028   2.5825   44.667   2.6547 -4.638710 3.703642 
1 1 1  -10   19   33 o   67.672   1.4983   46.347   1.4338   45.969   2.8754   46.722   2.8600   67.392   2.1333   67.952   2.1044 -0.5604401 2.996624 
1 1 1  -10   19   34 o   22.225   2.6197   5.4869   0.7578   7.7937   1.4930   3.1089   1.5391   27.618   2.7029   16.832   4.4883 10.78628 5.239311 
1 1 1  -10   19   35 o   17.416   3.3280   3.3673   0.8295   3.4191   1.4623   3.2993   1.9169   17.630   4.2009   17.201   5.1627 0.4292202 6.655924 
1 1 1  -10   19   36 o   19.072   3.1261   4.1992   0.7984   4.9613   1.2657   2.8969   2.1627   21.898   2.8899   16.245   5.5442 5.653158 6.252151 
1 1 1  -10   19   37 o   38.316   1.9350   14.718   1.0130   10.036   1.7172   21.452   2.4699   31.115   2.7595   45.517   2.7132 -14.40174 3.869931 
1 1 1  -10   19   38 o   14.869   3.2237   2.1496   0.8367   0.2703   1.4961   4.5343   1.8985   10.006   4.2590   19.733   4.8405 -9.727636 6.447484 
1 1 1  -10   19   39 o   12.286   3.4919   1.0146   0.9377   2.2671   2.1166   0.0184   1.6835   14.529   5.4246   10.043   4.3985 4.486111 6.983801 
1 1 1  -10   19   40 o   18.899   2.8501   4.0874   0.7417   4.5435   1.3517   3.5328   1.6435   20.566   3.2862   17.232   4.6576 3.333691 5.700224 
1 1 1  -10   19   41 o   11.939   3.2276   1.0275   0.8620   2.4238   1.5790  -0.6513   1.8985   14.286   4.7373   9.5916   4.3848 4.694245 6.455135 
1 1 1  -10   20    1 o  232.009   3.0851  538.453   10.026  545.645   21.882  532.371   18.506  233.414   4.6873  230.604   4.0124 2.810165 6.170159 
1 1 1  -10   20    2 o   74.003   1.7390   53.787   1.7881   45.072   3.1242   65.449   4.1810   67.123   2.3272   80.882   2.5846 -13.75845 3.477970 
1 1 1  -10   20    3 o  199.255   2.7190  397.085   7.6547  412.572   15.833  382.590   14.819  203.010   3.8996  195.500   3.7901 7.509918 5.437990 
1 1 1  -10   20    4 o  139.226   2.1594  193.974   4.2516  193.115   8.5064  194.832   8.5002  138.918   3.0616  139.535   3.0459 -0.6167908 4.318713 
1 1 1  -10   20    5 o   99.494   1.7850   98.752   2.5033  105.391   5.3361   92.885   4.7155  102.633   2.5996   96.354   2.4470 6.278755 3.570078 
1 1 1  -10   20    6 o  158.831   1.8902  252.139   3.6017  253.308   10.727  251.548   5.4221  159.080   3.3717  158.583   1.7095 0.4971924 3.780331 
1 1 1  -10   20    7 o   50.454   1.3342   24.838   0.6764   26.831   2.5897   24.134   0.9155   51.783   2.5005   49.124   0.9318 2.659393 2.668474 
1 1 1  -10   20    8 o  143.025   1.5345  203.071   3.0492  219.239   6.9980  190.587   5.4036  148.025   2.3638  138.026   1.9575 9.998779 3.069080 
1 1 1  -10   20    9 o  152.262   2.1638   0.0000   0.0000  ?   ?   231.957   6.5894  ?   ?   152.262   2.1638      ?      ? 
1 1 1  -10   20   10 o  231.239   2.6058  537.946   8.4001  561.893   15.557  509.838   18.260  236.895   3.2834  225.582   4.0473 11.31290 5.211675 
1 1 1  -10   20   11 o   66.002   1.2014   41.425   1.0327   34.806   1.6067   53.336   2.8907   58.990   1.3618   73.014   1.9796 -14.02422 2.402771 
1 1 1  -10   20   12 o  125.619   1.6555  155.235   2.6698  147.563   4.1994  168.625   7.3298  121.451   1.7288  129.787   2.8238 -8.335327 3.310987 
1 1 1  -10   20   13 o  121.074   1.5178  146.647   2.3887  146.519   3.8646  146.854   6.2546  121.023   1.5966  121.126   2.5819 -0.1026611 3.035657 
1 1 1  -10   20   14 o  248.894   2.6656  620.437   8.4780  619.364   13.471  622.258   22.874  248.733   2.7079  249.055   4.5922 -0.3222198 5.331105 
1 1 1  -10   20   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   20   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   20   17 o  240.247   2.6018  580.776   8.1500  588.284   13.296  568.885   21.059  242.387   2.7426  238.108   4.4221 4.279266 5.203530 
1 1 1  -10   20   18 o  263.573   3.0325  703.648   11.099  766.811   20.711  630.724   23.912  276.545   3.7447  250.601   4.7710 25.94449 6.065084 
1 1 1  -10   20   19 o   70.708   1.2955   49.727   1.2345   48.359   2.0767   51.732   3.0443   69.525   1.4935   71.892   2.1173 -2.366898 2.591045 
1 1 1  -10   20   20 o  126.120   1.5563  158.633   2.7653  173.184   5.9290  145.914   5.1825  131.516   2.2541  120.725   2.1464 10.79052 3.112543 
1 1 1  -10   20   21 f   62.550   1.2914   38.947   1.1357   35.577   2.0982   42.925   2.4760   59.619   1.7597   65.482   1.8906 -5.863503 2.582796 
1 1 1  -10   20   22 o   64.936   2.5428   0.0000   0.0000  ?   ?    42.277   3.3024  ?   ?    64.936   2.5428      ?      ? 
1 1 1  -10   20   23 o   72.016   1.6956   51.938   2.4422   51.938   2.4422  ?   ?    72.016   1.6956  ?   ?       ?      ? 
1 1 1  -10   20   24 o   40.509   1.2686   16.438   0.7252   14.801   1.4100   18.171   1.4930   38.432   1.8345   42.587   1.7529 -4.154907 2.537299 
1 1 1  -10   20   25 o   27.406   1.6617   7.7998   0.6106   10.672   1.2257   4.9490   1.2165   32.626   1.8784   22.186   2.7417 10.44066 3.323441 
1 1 1  -10   20   26 o   13.482   2.7455   1.8765   0.5568   1.5299   1.1121   2.2241   1.1151   12.411   3.9702   14.553   3.7931 -2.141918 5.490913 
1 1 1  -10   20   27 o   44.466   1.3734   19.883   0.8518   20.223   1.5636   19.476   1.8708   44.901   1.7412   44.031   2.1245 0.8695450 2.746844 
1 1 1  -10   20   28 o   57.506   1.2445   33.223   1.0033   33.672   1.8739   32.704   2.1596   57.941   1.6171   57.071   1.8920 0.8699951 2.488928 
1 1 1  -10   20   29 o   57.887   1.3945   33.098   1.1100   29.543   1.8985   38.102   2.6726   54.243   1.7500   61.532   2.1717 -7.289921 2.789074 
1 1 1  -10   20   30 o   24.291   1.9700   5.9746   0.6758   6.4266   1.3670   5.5327   1.3363   25.208   2.7115   23.374   2.8585 1.833471 3.940007 
1 1 1  -10   20   31 o   57.741   1.5124   33.604   1.2307   33.067   2.3378   34.201   2.5989   57.277   2.0408   58.206   2.2325 -0.9284325 3.024717 
1 1 1  -10   20   32 o   40.391   1.5343   16.171   0.8569   13.870   1.4776   19.347   2.0398   37.072   1.9929   43.710   2.3333 -6.638382 3.068561 
1 1 1  -10   20   33 o   71.259   1.5313   51.237   1.5312   48.587   2.8170   54.393   3.3546   69.304   2.0324   73.215   2.2909 -3.910721 3.062507 
1 1 1  -10   20   34 o   26.583   2.1930   7.3166   0.8016   7.5694   1.4316   6.9949   1.8217   27.217   2.6299   25.949   3.5102 1.268730 4.386071 
1 1 1  -10   20   35 o   63.298   1.4600   40.624   1.3043   44.633   2.7156   36.919   2.5098   66.306   2.0478   60.290   2.0815 6.016251 2.919949 
1 1 1  -10   20   36 o   43.371   1.8108   19.324   1.1085   17.523   2.1443   21.252   2.2948   41.263   2.5983   45.480   2.5229 -4.216263 3.621578 
1 1 1  -10   20   37 o   41.486   1.7017   17.580   0.9925   15.077   1.8432   20.499   2.1504   38.306   2.4059   44.666   2.4072 -6.359207 3.403355 
1 1 1  -10   20   38 o   48.247   1.8203   24.240   1.2355   21.922   2.5037   26.499   2.4392   45.852   2.7302   50.643   2.4082 -4.790932 3.640537 
1 1 1  -10   20   39 o   15.488   3.5301   2.8355   0.8787   2.8907   1.7111   2.7771   1.8063   15.623   4.9165   15.352   5.0669 0.2708006 7.060131 
1 1 1  -10   20   40 o   24.701   2.8382   7.0299   0.8932   7.8920   1.5452   5.8491   2.1166   27.338   2.8262   22.064   4.9229 5.273443 5.676441 
1 1 1  -10   20   41 o   32.934   3.7238   12.762   1.5495   10.798   2.4392   16.183   4.2486   30.986   3.9359   34.882   6.3225 -3.896452 7.447521 
1 1 1  -10   21    1 o  220.104   3.0531  483.612   9.4712  450.324   17.815  521.401   20.223  212.052   4.2005  228.155   4.4318 -16.10278 6.106179 
1 1 1  -10   21    2 o  200.818   2.7350  403.023   7.7541  435.216   16.220  373.536   14.856  208.486   3.8900  193.151   3.8457 15.33485 5.470082 
1 1 1  -10   21    3 o  110.633   1.8731  120.695   2.8806  106.082   5.0565  140.040   6.6939  102.969   2.4553  118.298   2.8293 -15.32822 3.746119 
1 1 1  -10   21    4 o  280.032   3.6931  785.821   14.620  805.822   29.875  766.654   28.631  283.514   5.2687  276.550   5.1765 6.964111 7.386148 
1 1 1  -10   21    5 o  176.773   2.6648  310.484   6.6129  275.491   12.091  352.724   14.595  165.873   3.6448  187.673   3.8884 -21.79985 5.329557 
1 1 1  -10   21    6 o  120.249   2.1823  144.671   3.7073  147.305   7.6554  142.197   7.1885  121.307   3.1554  119.191   3.0155 2.116829 4.364617 
1 1 1  -10   21    7 o   96.399   1.5408   98.455   1.7071   78.235   4.9859  108.982   2.5958   88.412   2.8197  104.386   1.2434 -15.97359 3.081641 
1 1 1  -10   21    8 o  219.822   2.0659  484.663   6.3980  461.306   13.213  506.591   12.405  214.666   3.0775  224.979   2.7569 -10.31352 4.131741 
1 1 1  -10   21    9 o  114.569   1.3395  129.399   2.0988  144.246   5.0934  118.994   3.5697  120.070   2.1210  109.067   1.6365 11.00337 2.678916 
1 1 1  -10   21   10 o  212.205   2.3283  452.911   6.4002  459.282   10.368  442.635   16.724  214.230   2.4198  210.180   3.9785 4.049713 4.656593 
1 1 1  -10   21   11 o   61.598   1.1410   38.575   0.9693   44.252   1.8248   32.142   2.0675   66.514   1.3717   56.682   1.8237 9.832333 2.282030 
1 1 1  -10   21   12 o  128.048   1.5774  165.887   2.6464  172.373   4.3807  155.990   6.6847  131.265   1.6686  124.832   2.6775 6.432716 3.154865 
1 1 1  -10   21   13 o   47.352   1.2785   21.675   0.8103   18.644   1.3117   26.573   2.1197   43.171   1.5192   51.532   2.0566 -8.361229 2.556927 
1 1 1  -10   21   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   21   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   21   16 o   86.772   1.3829   75.050   1.6482   73.286   2.8723   77.427   3.8676   85.587   1.6780   87.957   2.1986 -2.369934 2.765793 
1 1 1  -10   21   17 o   42.132   1.3249   17.156   0.7588   14.088   1.2534   21.863   1.9231   37.524   1.6701   46.740   2.0572 -9.215405 2.649765 
1 1 1  -10   21   18 o  108.587   1.6295  113.456   2.2842  100.221   3.5512  137.315   6.4020  100.079   1.7742  117.094   2.7337 -17.01523 3.258996 
1 1 1  -10   21   19 o   69.179   1.3721   47.959   1.3323   48.777   2.5037   47.029   2.8477   69.814   1.7931   68.543   2.0773 1.271164 2.744177 
1 1 1  -10   21   20 o  263.590   5.0283   0.0000   0.0000  ?   ?   699.709   26.508  ?   ?   263.590   5.0283      ?      ? 
1 1 1  -10   21   21 o   81.688   1.8466   66.951   2.1294   69.019   4.1656   64.788   4.3561   82.987   2.5098   80.389   2.7094 2.597809 3.693223 
1 1 1  -10   21   22 o  124.883   1.5100  156.244   2.6645  154.405   5.1886  158.186   5.4774  124.133   2.0899  125.633   2.1799 -1.499687 3.019902 
1 1 1  -10   21   23 o  110.670   1.6214  122.600   2.5260  126.910   5.4036  118.816   4.7432  112.478   2.4021  108.862   2.1785 3.615845 3.242847 
1 1 1  -10   21   24 o   85.632   1.4009   73.174   1.6886   66.662   3.1427   80.735   3.6495   81.541   1.9270   89.723   2.0338 -8.181946 2.801722 
1 1 1  -10   21   25 o   35.927   1.5645   12.798   0.7706   8.4849   1.3670   18.371   1.7664   29.065   2.3517   42.789   2.0641 -13.72355 3.129036 
1 1 1  -10   21   26 o   32.780   1.5734   10.770   0.7240   12.924   1.5391   8.8566   1.3670   35.873   2.1451   29.687   2.3024 6.186253 3.146864 
1 1 1  -10   21   27 o   29.324   2.0404   8.5829   0.8375   7.4189   1.5084   10.036   1.8831   27.122   2.7807   31.525   2.9867 -4.403049 4.080756 
1 1 1  -10   21   28 f   32.163   1.6194   10.366   0.7310   9.8304   1.3455   11.004   1.6005   31.268   2.1516   33.058   2.4208 -1.789804 3.238765 
1 1 1  -10   21   29 o   25.326   2.2119   6.5611   0.7330   6.7707   1.2104   6.2392   1.8586   25.920   2.3348   24.731   3.7576 1.189123 4.423860 
1 1 1  -10   21   30 o   72.626   1.5056   52.767   1.5334   58.565   3.4007   48.006   2.7924   76.205   2.2313   69.047   2.0221 7.158714 3.011257 
1 1 1  -10   21   31 o   11.840   3.1963   0.7091   0.8187   1.9907   1.5882  -0.6543   1.6896   14.134   4.7511   9.5458   4.2769 4.587788 6.392577 
1 1 1  -10   21   32 o   47.035   1.4699   22.383   0.9761   20.893   1.9507   23.876   1.9538   45.450   2.1460   48.620   2.0092 -3.170155 2.939792 
1 1 1  -10   21   33 o   17.309   3.3460   3.3144   0.8488   3.8922   1.4254   2.4637   2.0982   19.011   3.8832   15.607   5.4500 3.403751 6.691924 
1 1 1  -10   21   34 o   32.436   2.2273   10.845   1.0194   11.975   2.1350   9.8120   1.9507   34.055   3.1347   30.817   3.1650 3.237679 4.454612 
1 1 1  -10   21   35 o   47.847   1.4952   23.210   1.0080   20.456   1.9046   26.306   2.1412   44.840   2.1238   50.855   2.1052 -6.015591 2.990392 
1 1 1  -10   21   36 o   32.629   2.0960   11.128   0.9589   12.411   1.8831   9.7966   1.9538   34.655   2.7170   30.602   3.1922 4.053059 4.191921 
1 1 1  -10   21   37 o   47.223   1.6992   22.746   1.0696   22.026   1.7725   23.842   2.6972   46.526   1.9049   47.920   2.8143 -1.393604 3.398383 
1 1 1  -10   21   38 o   52.197   1.7889   28.298   1.3105   28.514   2.4576   28.050   2.8078   52.550   2.3383   51.843   2.7080 0.7072449 3.577843 
1 1 1  -10   21   39 o   42.570   2.0261   19.171   1.2013   19.022   2.1842   19.354   2.6696   42.623   2.5622   42.517   3.1394 0.1060066 4.052267 
1 1 1  -10   21   40 f   25.302   3.0017   7.4591   1.0135   6.1993   2.1780   8.5555   1.8954   22.556   4.9624   28.049   3.3787 -5.493572 6.003446 
1 1 1  -10   21   41 o   25.239   5.0322   9.8567   1.9646   10.985   3.2686   8.1562   4.9244   29.047   5.8318   21.430   8.2026 7.616554 10.06441 
1 1 1  -10   22    1 o  124.850   2.1839  156.007   3.8556  158.408   7.8059  153.664   7.6186  125.798   3.1026  123.901   3.0744 1.896576 4.367854 
1 1 1  -10   22    2 o   72.302   1.6637   51.858   1.6865   62.488   3.7171   43.029   3.0874   79.026   2.3518   65.578   2.3540 13.44838 3.327483 
1 1 1  -10   22    3 o   93.279   1.8962   87.065   2.5011   85.371   4.9490   88.796   5.0565   92.362   2.6791   94.196   2.6840 -1.834534 3.792336 
1 1 1  -10   22    4 o  253.692   3.5963  645.934   12.873  630.140   26.539  660.811   25.000  250.649   5.2941  256.736   4.8688 -6.086868 7.192512 
1 1 1  -10   22    5 o  267.314   3.6846  715.875   13.913  668.986   26.911  766.067   28.806  258.261   5.2100  276.366   5.2116 -18.10422 7.369163 
1 1 1  -10   22    6 o   18.310   3.6251   3.4309   0.9876   2.6358   1.9200   4.2731   2.0337   16.377   5.2145   20.243   5.0373 -3.866346 7.250202 
1 1 1  -10   22    7 o  209.549   3.2495  439.290   9.5098  450.005   21.089  430.491   17.320  211.827   4.9779  207.272   4.1781 4.555176 6.498942 
1 1 1  -10   22    8 o  110.450   1.5617   0.0000   0.0000  ?   ?   122.029   3.4499  ?   ?   110.450   1.5617      ?      ? 
1 1 1  -10   22    9 o  223.271   2.1910  497.738   6.8123  512.624   15.302  485.793   12.279  226.245   3.3816  220.297   2.7869 5.948380 4.382027 
1 1 1  -10   22   10 f  164.068   1.8442  268.063   3.9509  263.525   6.3928  275.405   10.343  162.292   1.9695  165.843   3.1184 -3.551590 3.688324 
1 1 1  -10   22   11 o  115.127   1.4892  133.194   2.2477  135.195   3.6925  130.081   5.7446  116.253   1.5882  114.001   2.5196 2.251732 2.978326 
1 1 1  -10   22   12 o  231.892   2.6562  526.314   7.9285  490.024   12.439  590.112   21.866  221.233   2.8112  242.551   4.5076 -21.31778 5.312373 
1 1 1  -10   22   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   22   14 o   91.842   2.5404   84.428   4.6664   84.428   4.6664  ?   ?    91.842   2.5404  ?   ?       ?      ? 
1 1 1  -10   22   15 o  102.180   1.4830  104.841   1.9873  106.107   3.2625  102.869   5.0842  102.987   1.5839  101.372   2.5077 1.614845 2.966008 
1 1 1  -10   22   16 o  220.274   2.6292  489.277   8.0568  516.120   14.890  457.626   17.556  226.958   3.2803  213.590   4.1098 13.36786 5.258462 
1 1 1  -10   22   17 o   33.103   1.7371   11.852   0.7013   14.383   1.1643   8.0179   1.7633   37.916   1.5353   28.289   3.1166 9.627241 3.474277 
1 1 1  -10   22   18 o   98.325   1.5458   96.553   1.9781   95.813   3.1979   97.754   5.1855   97.855   1.6340   98.795   2.6244 -0.9403076 3.091510 
1 1 1  -10   22   19 o   84.288   1.4325   70.349   1.5300   68.287   2.3900   74.017   4.2516   82.613   1.4465   85.963   2.4729 -3.350121 2.864925 
1 1 1  -10   22   20 o  201.495   2.3957  414.879   6.3677  444.441   10.761  372.034   15.597  210.603   2.5549  192.388   4.0534 18.21503 4.791397 
1 1 1  -10   22   21 o  131.160   1.5890  172.402   2.9435  172.554   5.7201  172.241   6.0641  131.228   2.1794  131.092   2.3129 0.1357880 3.177975 
1 1 1  -10   22   22 o   22.209   2.0978   5.5648   0.5558   2.5344   1.1612   8.3466   1.0660   15.553   3.7674   28.865   1.8465 -13.31193 4.195587 
1 1 1  -10   22   23 o  112.739   1.5215  127.357   2.4221  116.711   4.6940  138.707   5.0043  107.872   2.1757  117.606   2.1276 -9.734016 3.043072 
1 1 1  -10   22   24 o   34.681   1.4801   12.051   0.7238   11.738   1.3763   12.399   1.5268   34.210   2.0115   35.151   2.1717 -0.9407272 2.960137 
1 1 1  -10   22   25 o   18.275   2.6975   3.5029   0.6712   3.5144   1.4408   3.4929   1.2564   18.263   4.0514   18.286   3.5627 -0.2239990E-01 5.395021 
1 1 1  -10   22   26 o   92.421   1.4151   85.797   1.8483   87.859   3.6557   83.687   3.7386   93.554   1.9538   91.289   2.0477 2.265259 2.830242 
1 1 1  -10   22   27 o   22.299   2.4213   5.1671   0.7325   6.0979   1.4438   4.2086   1.4868   24.573   2.9378   20.026   3.8497 4.547298 4.842611 
1 1 1  -10   22   28 o   44.544   1.6587   19.546   1.0238   15.842   1.7725   24.610   2.4238   39.673   2.2339   49.415   2.4525 -9.741222 3.317422 
1 1 1  -10   22   29 o   30.056   1.8344   9.1767   0.7709   9.8273   1.4592   8.4480   1.6343   31.220   2.3369   28.892   2.8283 2.328491 3.668854 
1 1 1  -10   22   30 o   68.680   1.4106   47.515   1.3700   48.021   2.7648   47.017   2.7156   69.042   2.0023   68.319   1.9875 0.7222290 2.821191 
1 1 1  -10   22   31 o   39.997   1.6450   15.862   0.8979   14.110   1.5114   18.426   2.2118   37.391   2.0211   42.603   2.5959 -5.211826 3.289900 
1 1 1  -10   22   32 o   12.418   3.0527   1.4842   0.6591   1.3179   1.3609   1.6404   1.2780   12.075   4.3718   12.761   4.2619 -0.6864471 6.105392 
1 1 1  -10   22   33 o   23.560   2.7084   5.8128   0.8145   5.5787   1.3240   6.1870   2.1166   23.338   2.8367   23.782   4.6147 -0.4442139 5.416847 
1 1 1  -10   22   34 o   12.990   3.5420   1.3759   0.9111   1.3732   1.6527   1.3793   2.0306   12.645   4.7775   13.335   5.2306 -0.6894150 7.084053 
1 1 1  -10   22   35 o   42.350   1.5732   18.293   0.9417   18.945   1.9323   17.673   1.8371   43.079   2.2427   41.621   2.2069 1.457584 3.146462 
1 1 1  -10   22   36 o   33.404   1.7148   11.492   0.8070   11.035   1.6712   11.919   1.5606   32.709   2.5546   34.098   2.2884 -1.388618 3.429659 
1 1 1  -10   22   37 o   30.486   2.4370   9.9125   0.9676   10.058   1.5882   9.6860   2.4760   31.183   2.5466   29.790   4.1559 1.393251 4.874063 
1 1 1  -10   22   38 o   28.406   2.8561   8.8650   1.1449   8.5371   2.1873   9.2252   2.4023   27.933   3.9152   28.878   4.1594 -0.9445724 5.712202 
1 1 1  -10   22   39 o   20.281   3.6743   5.1623   1.0678   5.9259   1.8125   4.0673   2.5989   22.777   4.1309   17.785   6.0777 4.991240 7.348651 
1 1 1  -10   22   40 f   31.072   2.4340   11.128   0.9228   16.795   1.8801   5.6648   1.8125   40.121   2.3430   22.024   4.2670 18.09636 4.867982 
1 1 1  -10   22   41 o   42.237   2.8805   20.522   1.7162   19.891   3.5174   21.123   3.3515   41.356   4.2527   43.118   3.8865 -1.762280 5.761064 
1 1 1  -10   23    1 o  166.100   2.7333  274.651   6.3600  298.107   14.125  255.440   11.569  172.494   4.0944  159.706   3.6220 12.78769 5.466517 
1 1 1  -10   23    2 o  118.210   2.1945  138.061   3.6159  121.196   6.4051  159.925   8.3036  110.036   2.9105  126.384   3.2851 -16.34771 4.388902 
1 1 1  -10   23    3 o  127.635   2.2806  162.569   4.0975  153.720   7.6554  172.760   8.8166  123.916   3.0890  131.353   3.3561 -7.437416 4.561236 
1 1 1  -10   23    4 f  308.328   4.3747  953.138   19.043  895.638   36.446  1016.06   39.881  298.626   6.1023  318.030   6.2700 -19.40414 8.749314 
1 1 1  -10   23    5 o  142.902   2.6704  203.374   5.3547  221.291   11.796  188.479   9.8058  148.620   3.9687  137.184   3.5740 11.43588 5.340764 
1 1 1  -10   23    6 o  144.148   2.5940  207.584   5.2167  202.521   9.4556  213.814   11.637  142.214   3.3244  146.082   3.9830 -3.868042 5.188047 
1 1 1  -10   23    7 o  185.116   3.0494  342.840   7.8004  338.258   13.821  348.776   17.907  183.752   3.7608  186.481   4.8012 -2.729141 6.098764 
1 1 1  -10   23    8 o   77.567   1.0478   58.017   1.0139   67.919   2.9829   52.918   1.5360   82.395   1.8101   72.740   1.0558 9.655319 2.095552 
1 1 1  -10   23    9 o   66.511   1.0966   45.023   1.0045   37.128   2.1412   52.000   1.8924   60.920   1.7574   72.102   1.3123 -11.18242 2.193272 
1 1 1  -10   23   10 o  220.842   2.2871  483.976   6.4837  470.940   10.267  506.317   17.596  216.922   2.3664  224.762   3.9144 -7.839737 4.574155 
1 1 1  -10   23   11 o  154.901   1.7558  238.633   3.5460  233.625   5.7201  246.801   9.3297  152.808   1.8717  156.994   2.9713 -4.186691 3.511684 
1 1 1  -10   23   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   23   13 o   50.000   2.4392   25.021   2.4392   25.021   2.4392  ?   ?    50.000   2.4392  ?   ?       ?      ? 
1 1 1  -10   23   14 o  126.016   1.5781  159.531   2.6391  161.904   4.4022  155.981   6.5894  127.210   1.7303  124.822   2.6395 2.388718 3.156107 
1 1 1  -10   23   15 o  156.384   1.7789  248.485   3.7121  264.582   6.3529  225.856   8.9303  162.603   1.9535  150.164   2.9735 12.43904 3.557796 
1 1 1  -10   23   16 o   71.552   1.2607   51.355   1.2380   52.141   2.1811   50.322   2.8631   72.193   1.5106   70.910   2.0188 1.282463 2.521428 
1 1 1  -10   23   17 o  105.308   1.6332  110.471   2.2608  108.531   3.6864  113.547   5.8460  104.143   1.7699  106.473   2.7453 -2.329597 3.266369 
1 1 1  -10   23   18 o   14.624   2.6422   2.2090   0.6074   3.2870   0.9800   0.4516   1.5974   18.113   2.7051   11.135   4.5396 6.978877 5.284485 
1 1 1  -10   23   19 o  119.404   1.6881  146.126   2.6669  160.146   4.5681  126.459   6.4082  126.488   1.8057  112.319   2.8527 14.16909 3.376154 
1 1 1  -10   23   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   23   21 o   10.023   2.8671   0.4232   0.5941   0.1812   0.9738   0.8018   1.5237   8.4803   3.5128   11.565   4.5321 -3.085165 5.734123 
1 1 1  -10   23   22 o  158.535   1.8743  249.917   4.1653  217.126   7.5571  290.187   9.2805  147.078   2.5691  169.992   2.7297 -22.91350 3.748523 
1 1 1  -10   23   23 o   19.093   2.6198   4.0303   0.6727   5.7446   1.2503   2.0337   1.4561   23.910   2.6146   14.275   4.5407 9.635228 5.239664 
1 1 1  -10   23   24 o  126.819   1.6392  161.085   2.9323  173.331   6.2116  150.135   5.5542  131.361   2.3643  122.277   2.2711 9.084419 3.278429 
1 1 1  -10   23   25 o   13.483   2.7401   1.8775   0.5609   2.3101   1.0906   1.4193   1.1551   14.815   3.6901   12.151   4.0518 2.664391 5.480273 
1 1 1  -10   23   26 o   47.440   1.2921   22.757   0.8493   24.183   1.5575   21.046   1.8678   49.108   1.5858   45.772   2.0403 3.336586 2.584116 
1 1 1  -10   23   27 o   53.108   1.3013   28.334   0.9727   28.640   1.8493   27.995   2.0521   53.423   1.7308   52.794   1.9435 0.6291618 2.602505 
1 1 1  -10   23   28 f   33.563   1.7140   11.355   0.8098   9.7751   1.5606   13.059   1.6835   31.128   2.5067   35.999   2.3382 -4.871283 3.427956 
1 1 1  -10   23   29 o   70.569   1.3670   49.921   1.3589   43.939   2.5620   56.678   2.8938   66.082   1.9385   75.055   1.9278 -8.973488 2.733922 
1 1 1  -10   23   30 o   25.702   2.7295   6.9759   0.9480   8.2545   1.8555   5.6402   1.9384   28.432   3.2631   22.973   4.3763 5.458603 5.458917 
1 1 1  -10   23   31 o   11.559   3.0214   0.8301   0.6861  -0.2089   1.2042   2.2057   1.5944   8.5031   3.7222   14.614   4.7603 -6.111374 6.042794 
1 1 1  -10   23   32 f   30.408   2.1569   9.3923   0.9175   8.3098   1.6497   10.749   2.0675   28.492   2.8949   32.323   3.1981 -3.830999 4.313718 
1 1 1  -10   23   33 o   58.230   1.3980   34.326   1.1510   35.340   2.3347   33.340   2.2702   59.078   1.9759   57.382   1.9782 1.696735 2.795977 
1 1 1  -10   23   34 o   27.309   2.3909   7.3260   0.8655   5.5972   1.3640   10.328   2.3685   23.294   2.9278   31.323   3.7807 -8.029879 4.781821 
1 1 1  -10   23   35 o   32.513   2.0454   10.869   0.9313   9.8673   1.6865   12.104   2.0797   30.917   2.7275   34.109   3.0487 -3.192034 4.090711 
1 1 1  -10   23   36 o   9.0163   2.9374  -1.2048   0.8692  -0.2028   1.8647  -2.0797   1.6282   10.373   4.5816   7.6593   3.6772 2.713936 5.874754 
1 1 1  -10   23   37 o   37.632   2.1858   15.065   1.1462   17.409   2.2487   12.629   2.3378   40.846   2.7526   34.418   3.3962 6.428810 4.371634 
1 1 1  -10   23   38 o   32.558   2.5827   11.457   1.1625   10.939   2.0521   12.134   2.6819   32.016   3.2048   33.101   4.0510 -1.085663 5.165407 
1 1 1  -10   23   39 o   24.158   2.8348   6.5308   0.9278   6.3805   1.6712   6.7185   2.0859   24.284   3.4409   24.032   4.5062 0.2520924 5.669686 
1 1 1  -10   23   40 f   10.710   3.3085   0.2776   0.9086  -0.2335   1.5421   1.0107   2.2118   9.1502   4.0932   12.271   5.1991 -3.120402 6.617000 
1 1 1  -10   24    1 o  274.248   3.8555  754.073   14.899  738.726   28.222  771.234   31.559  271.341   5.2005  277.155   5.6933 -5.814209 7.710991 
1 1 1  -10   24    2 o   96.858   2.0952   92.965   2.8429   80.812   5.1395  108.008   6.3621   89.850   2.8600  103.867   3.0626 -14.01674 4.190401 
1 1 1  -10   24    3 f  181.790   3.1259  331.267   8.0359  325.288   15.950  337.339   16.196  180.136   4.4272  183.444   4.4143 -3.307861 6.251877 
1 1 1  -10   24    4 o  182.332   3.0233  332.809   7.7846  319.565   14.961  347.176   16.229  178.564   4.1892  186.100   4.3604 -7.536987 6.046649 
1 1 1  -10   24    5 o  148.555   2.8173  220.407   5.8894  208.626   10.982  234.031   12.700  144.302   3.8054  152.808   4.1554 -8.506027 5.634558 
1 1 1  -10   24    6 o   92.301   2.1080   85.581   2.7158   88.507   5.0289   82.145   5.9044   94.033   2.6740   90.569   3.2596 3.463875 4.216063 
1 1 1  -10   24    7 o   47.683   1.6686   22.745   1.5913   22.745   1.5913  ?   ?    47.683   1.6686  ?   ?       ?      ? 
1 1 1  -10   24    8 o  247.239   2.2257  609.352   7.5342  631.154   17.854  593.436   13.034  250.998   3.5567  243.479   2.6767 7.518814 4.451388 
1 1 1  -10   24    9 o  123.291   1.3381  151.985   2.3073  153.293   5.0627  150.890   4.2394  123.773   2.0451  122.810   1.7260 0.9625931 2.676121 
1 1 1  -10   24   10 o  139.219   1.5872  191.217   2.8419  183.223   4.4882  205.016   7.7476  135.332   1.6582  143.105   2.7070 -7.773102 3.174472 
1 1 1  -10   24   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   24   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   24   13 o   76.970   1.2554   59.535   1.3154   60.948   2.2886   57.625   3.0935   78.056   1.4660   75.885   2.0383 2.170746 2.510744 
1 1 1  -10   24   14 o  119.178   1.5593  143.567   2.5053  150.430   4.3254  134.120   5.9535  122.615   1.7638  115.741   2.5719 6.874382 3.118624 
1 1 1  -10   24   15 o  191.713   2.1334  369.488   5.3322  373.878   8.6938  362.526   13.790  193.265   2.2492  190.161   3.6259 3.104233 4.266870 
1 1 1  -10   24   16 o   11.566   2.5366   1.1766   0.4603   0.4915   0.7588   2.2333   1.1704   8.4654   3.2257   14.666   3.9155 -6.201028 5.073102 
1 1 1  -10   24   17 o   38.060   1.3259   14.084   0.6741   12.466   1.0936   16.684   1.7572   35.297   1.5492   40.823   2.1522 -5.525845 2.651778 
1 1 1  -10   24   18 o  111.482   1.6785  123.162   2.4084  119.270   3.8185  129.810   6.5219  109.163   1.7490  113.801   2.8655 -4.637848 3.357050 
1 1 1  -10   24   19 o  109.317   1.9413  119.719   2.9989  126.563   6.1747  113.255   5.8307  112.353   2.7479  106.282   2.7430 6.070366 3.882666 
1 1 1  -10   24   20 o   72.440   1.3214   51.339   1.2429   47.594   1.9661   57.775   3.3792   68.957   1.4256   75.924   2.2254 -6.967155 2.642851 
1 1 1  -10   24   21 o  144.354   2.0123  210.549   4.0305  221.580   7.3882  197.308   8.8689  148.613   2.4857  140.095   3.1653 8.517487 4.024655 
1 1 1  -10   24   22 o   32.103   1.8520   10.258   0.7875   9.9041   1.2902   10.813   2.0214   31.427   2.0528   32.780   3.0832 -1.353453 3.704070 
1 1 1  -10   24   23 o  132.808   2.3166  177.085   6.1532  177.085   6.1532  ?   ?   132.808   2.3166  ?   ?       ?      ? 
1 1 1  -10   24   24 o   46.099   1.3631   20.859   0.8714   16.564   1.5145   26.677   2.0521   40.637   1.8634   51.560   1.9900 -10.92309 2.726264 
1 1 1  -10   24   25 o   65.341   1.2146   42.682   1.1146   40.821   2.0613   44.873   2.4269   63.807   1.6153   66.875   1.8145 -3.068752 2.429293 
1 1 1  -10   24   26 o   56.602   1.3386   32.032   1.0655   29.964   1.9753   34.452   2.3132   54.638   1.8076   58.566   1.9749 -3.928146 2.677251 
1 1 1  -10   24   27 o   27.697   1.7127   7.9926   0.6358   9.6031   1.1643   6.0549   1.4008   30.918   1.8829   24.477   2.8616 6.440935 3.425471 
1 1 1  -10   24   28 f   13.750   2.8989   1.9320   0.6297   2.5129   1.0629   1.0875   1.5452   15.411   3.5236   12.088   4.6041 3.323313 5.797730 
1 1 1  -10   24   29 o   18.451   3.3613   3.6718   0.8808   3.5174   1.6896   3.8400   1.8401   18.061   4.6505   18.840   4.8545 -0.7789154 6.722620 
1 1 1  -10   24   30 o   64.870   1.4631   42.446   1.3411   41.106   2.5989   43.874   2.7709   63.823   2.0360   65.917   2.1018 -2.094093 2.926297 
1 1 1  -10   24   31 o   27.602   2.1986   7.7617   0.8528   9.0501   1.8586   6.6693   1.5759   29.701   3.1288   25.504   3.0895 4.196152 4.397132 
1 1 1  -10   24   32 o   11.028   3.2865   0.2818   0.8817   0.6605   1.6650  -0.1444   1.8739   11.374   4.6355   10.683   4.6601 0.6903734 6.573032 
1 1 1  -10   24   33 o   12.731   3.4220   1.2825   0.8743   0.5929   1.8155   1.9231   1.6865   11.575   4.7957   13.887   4.8827 -2.311770 6.843922 
1 1 1  -10   24   34 o   19.493   3.1807   4.4429   0.8992   6.0457   1.5329   2.1688   2.1750   24.108   3.1793   14.878   5.5100 9.230092 6.361477 
1 1 1  -10   24   35 o   8.9196   2.9103  -0.9745   0.8235  -0.6451   1.9169  -1.2227   1.4438   9.9782   4.5091   7.8610   3.6807 2.117202 5.820570 
1 1 1  -10   24   36 o   12.487   3.2355   1.4513   0.7677   1.9538   1.4070   0.8479   1.6896   13.461   4.4718   11.513   4.6771 1.948475 6.470916 
1 1 1  -10   24   37 o   23.639   2.9742   6.0978   0.9555   4.9152   1.6404   7.7476   2.2886   20.888   4.0721   26.391   4.3360 -5.503145 5.948339 
1 1 1  -10   24   38 o   26.663   3.0028   7.9964   1.0479   7.5203   1.7603   8.6968   2.5897   26.389   3.3352   26.937   4.9943 -0.5486870 6.005579 
1 1 1  -10   24   39 o   33.903   2.2583   12.336   1.0765   10.472   2.0183   14.466   2.3071   31.134   3.2413   36.672   3.1456 -5.537489 4.516675 
1 1 1  -10   24   40 o   13.223   4.1227   1.0416   1.3720   0.3932   2.1811   2.1412   3.6987   11.364   4.9916   15.082   6.5629 -3.717978 8.245478 
1 1 1  -10   25    1 o   34.700   2.6722   13.121   1.1158   5.9259   2.1719   20.724   2.2948   23.897   4.7121   45.504   2.5215 -21.60662 5.344339 
1 1 1  -10   25    2 o  199.101   3.3466  397.986   9.4109  377.198   18.908  418.584   18.736  193.901   4.8757  204.300   4.5854 -10.39879 6.693194 
1 1 1  -10   25    3 o  155.624   2.7968  242.620   6.1517  238.335   12.005  247.124   12.617  154.220   3.8923  157.027   4.0174 -2.807144 5.593664 
1 1 1  -10   25    4 o  233.708   3.6270  536.856   11.764  422.089   20.533  690.806   27.544  205.089   5.0059  262.327   5.2499 -57.23773 7.253985 
1 1 1  -10   25    5 o  173.763   2.7404  302.647   6.7223  304.500   13.028  300.672   13.889  174.326   3.7368  173.200   4.0094 1.125183 5.480754 
1 1 1  -10   25    6 o   71.651   1.7999   51.340   1.8194   45.972   3.5144   57.102   3.7724   67.770   2.5929   75.532   2.4972 -7.761940 3.599892 
1 1 1  -10   25    7 o  262.676   3.3424  691.141   17.560  691.141   17.560  ?   ?   262.676   3.3424  ?   ?       ?      ? 
1 1 1  -10   25    8 o  238.455   3.3264  569.558   15.864  569.558   15.864  ?   ?   238.455   3.3264  ?   ?       ?      ? 
1 1 1  -10   25    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   25   10 o   70.401   1.4483   49.168   1.3991   46.691   2.4146   52.580   3.3270   68.316   1.7672   72.485   2.2949 -4.169411 2.896507 
1 1 1  -10   25   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   25   12 o  182.362   2.0292  338.828   4.9655  366.941   8.6292  300.727   11.695  191.475   2.2534  173.249   3.3752 18.22647 4.058303 
1 1 1  -10   25   13 o  173.894   2.0159  301.434   4.5518  296.948   7.3236  308.800   12.027  172.251   2.1259  175.538   3.4257 -3.287643 4.031729 
1 1 1  -10   25   14 o  168.514   2.1134  281.950   4.8117  270.400   8.0947  298.878   11.864  164.342   2.4628  172.684   3.4352 -8.342010 4.226779 
1 1 1  -10   25   15 o  106.645   1.5144  113.848   2.0893  113.870   3.3638  113.811   5.5142  106.682   1.5766  106.608   2.5862 0.7406616E-01 3.028879 
1 1 1  -10   25   16 o  168.765   2.0488  287.272   4.5651  294.405   7.5909  276.510   11.452  171.481   2.2133  166.048   3.4485 5.432770 4.097695 
1 1 1  -10   25   17 o   26.444   1.7787   7.0907   0.6482   7.7599   1.1889   6.2884   1.4254   27.839   2.1353   25.048   2.8453 2.790468 3.557403 
1 1 1  -10   25   18 o  101.846   1.6319  104.705   2.2047  107.882   3.6956  100.006   5.4651  103.812   1.7800   99.880   2.7358 3.932526 3.263894 
1 1 1  -10   25   19 o   92.119   1.4586   84.421   1.7308   82.640   2.7556   87.429   4.6541   90.861   1.5164   93.378   2.4921 -2.516541 2.917158 
1 1 1  -10   25   20 o   31.140   1.6088   9.5049   0.6714   8.6170   1.0998   10.896   1.7234   29.328   1.8749   32.952   2.6150 -3.623865 3.217689 
1 1 1  -10   25   21 o   26.102   1.8756   6.6590   0.6752   5.3023   1.1520   8.5801   1.6312   22.982   2.5063   29.222   2.7911 -6.239618 3.751211 
1 1 1  -10   25   22 o  127.988   2.0730  163.391   3.6189  155.809   6.1809  174.102   8.7306  124.548   2.4813  131.427   3.3215 -6.879517 4.145971 
1 1 1  -10   25   23 o   42.019   1.6256   17.360   0.8803   16.263   1.3855   19.271   2.4146   40.278   1.7199   43.760   2.7589 -3.481674 3.251106 
1 1 1  -10   25   24 o   45.121   1.3458   20.452   0.8571   18.841   1.7050   22.082   1.7234   43.326   1.9676   46.916   1.8367 -3.589752 2.691622 
1 1 1  -10   25   25 o  110.533   1.5371  122.826   2.3994  122.631   4.9459  123.009   4.6602  110.430   2.2394  110.636   2.1061 -0.2055817 3.074176 
1 1 1  -10   25   26 o   53.910   1.4861   28.578   1.1088   21.387   1.9323   38.262   2.6020   46.127   2.0945   61.694   2.1088 -15.56718 2.972214 
1 1 1  -10   25   27 o   57.680   1.4914   33.847   1.1959   38.108   2.2794   29.144   2.5160   61.583   1.8507   53.778   2.3392 7.805237 2.982794 
1 1 1  -10   25   28 o   27.722   2.0161   7.7891   0.7160   7.7937   1.1428   7.7814   1.9169   27.821   2.0538   27.623   3.4698 0.1979237 4.032112 
1 1 1  -10   25   29 o   58.498   1.4078   34.318   1.1484   32.787   2.0675   36.231   2.5835   57.076   1.8111   59.919   2.1559 -2.842510 2.815666 
1 1 1  -10   25   30 o   40.591   1.6017   16.542   0.9127   14.558   1.6681   18.939   2.0152   37.940   2.1983   43.243   2.3301 -5.303265 3.203465 
1 1 1  -10   25   31 o   16.248   3.5815   2.8315   0.8997   2.7095   1.6097   2.9860   2.0398   15.823   4.7273   16.673   5.3815 -0.8495989 7.162937 
1 1 1  -10   25   32 o   20.537   2.7946   4.6776   0.7841   6.7584   1.5667   2.5928   1.5698   25.622   3.0573   15.452   4.6789 10.17085 5.589193 
1 1 1  -10   25   33 o   39.259   2.0029   15.900   1.1049   18.266   2.2456   13.609   2.1750   42.207   2.6603   36.311   2.9949 5.895691 4.005844 
1 1 1  -10   25   34 o   35.871   1.7365   13.112   0.8758   15.071   1.9077   11.449   1.6189   38.319   2.4892   33.422   2.4220 4.897373 3.473081 
1 1 1  -10   25   35 o   36.067   2.1613   13.863   1.0135   14.915   1.6957   12.300   2.5190   38.169   2.2214   33.966   3.7082 4.203030 4.322652 
1 1 1  -10   25   36 o   10.961   3.1587   0.7512   0.7631   0.5652   1.3916   0.9769   1.6896   10.245   4.2170   11.677   4.7040 -1.431355 6.317497 
1 1 1  -10   25   37 o   17.892   3.2402   3.7362   0.8705   2.1135   1.6804   5.4804   1.8063   13.858   4.8736   21.927   4.2713 -8.069466 6.480466 
1 1 1  -10   25   38 o   12.641   3.6469   1.2701   0.9871   1.4285   1.5759   1.0045   2.6419   12.168   4.6452   13.114   5.6233 -0.9461870 7.293815 
1 1 1  -10   25   39 o   15.970   3.8740   3.1815   1.0683   3.7202   2.0828   2.6143   2.1934   17.088   5.4301   14.851   5.5267 2.237707 7.747927 
1 1 1  -10   25   40 o   27.751   4.8571   11.281   1.8856   11.234   3.4161   11.339   4.2086   28.766   6.1207   26.736   7.5435 2.029650 9.714260 
1 1 1  -10   26    1 o   74.855   1.9168   56.549   1.9589   59.228   3.4560   53.044   4.5220   76.931   2.2462   72.779   3.1066 4.151619 3.833592 
1 1 1  -10   26    2 o   78.410   1.9103   61.564   2.1166   62.248   4.1533   60.853   4.3162   78.857   2.6335   77.964   2.7680 0.8926163 3.820630 
1 1 1  -10   26    3 o  120.919   2.1202  146.688   3.6114  152.614   6.9796  140.335   7.4834  123.463   2.8266  118.375   3.1609 5.088524 4.240372 
1 1 1  -10   26    4 o   33.032   2.4566   11.252   1.1002   13.735   2.0736   8.4449   2.3439   37.039   2.7992   29.025   4.0378 8.014240 4.913235 
1 1 1  -10   26    5 o   85.009   1.7386   72.128   2.0843   77.534   4.4237   67.311   3.9414   88.011   2.5131   82.007   2.4031 6.004257 3.477143 
1 1 1  -10   26    6 o   31.511   3.4609   0.0000   0.0000  ?   ?    9.9471   2.1811  ?   ?    31.511   3.4609      ?      ? 
1 1 1  -10   26    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   26    8 o   68.260   3.1908   46.661   4.3561   46.661   4.3561  ?   ?    68.260   3.1908  ?   ?       ?      ? 
1 1 1  -10   26    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   26   10 o  188.897   2.3055  351.107   5.8891  322.250   9.8120  394.429   14.730  179.407   2.7345  198.387   3.7125 -18.97949 4.610905 
1 1 1  -10   26   11 f   72.783   1.2200   46.734   1.0528   35.479   1.4868   74.035   3.6065   59.556   1.2483   86.011   2.0966 -26.45491 2.440034 
1 1 1  -10   26   12 o  100.970   1.3868  101.294   1.8293   98.881   2.9553  105.213   4.8015   99.419   1.4863  102.521   2.3417 -3.102280 2.773572 
1 1 1  -10   26   13 o   57.785   1.2525   33.232   0.9719   32.456   1.6282   34.382   2.4115   56.959   1.4292   58.612   2.0572 -1.653336 2.504953 
1 1 1  -10   26   14 o  170.545   2.0386  292.291   4.5233  295.348   7.3544  287.407   11.750  171.774   2.1407  169.316   3.4700 2.457733 4.077155 
1 1 1  -10   26   15 o  193.397   2.2994  375.648   5.6673  377.558   9.0010  372.403   15.302  194.183   2.3176  192.612   3.9721 1.571045 4.598845 
1 1 1  -10   26   16 o  117.382   1.6012  140.090   2.4929  148.808   4.2271  127.559   6.0764  121.936   1.7333  112.829   2.6928 9.107315 3.202394 
1 1 1  -10   26   17 o   76.807   1.5419   59.141   1.5792   59.376   2.6419   58.792   3.9260   77.019   1.7151   76.595   2.5628 0.4239960 3.083778 
1 1 1  -10   26   18 o   92.609   2.7333   0.0000   0.0000  ?   ?    86.031   5.0627  ?   ?    92.609   2.7333      ?      ? 
1 1 1  -10   26   19 o   79.878   1.5856   63.967   1.6149   63.977   2.5620   63.950   4.3684   79.935   1.6026   79.820   2.7364 0.1147079 3.171135 
1 1 1  -10   26   20 o   97.010   1.6007   96.259   2.0341  103.277   3.4099   85.884   5.0411  101.543   1.6790   92.476   2.7257 9.067184 3.201310 
1 1 1  -10   26   21 o   67.140   1.4540   43.790   1.2558   39.739   1.9569   51.044   3.5051   62.986   1.5534   71.294   2.4582 -8.308002 2.907938 
1 1 1  -10   26   22 f   39.402   1.5325   15.748   0.7843   16.303   1.2841   14.878   2.0152   40.337   1.5917   38.468   2.6194 1.868950 3.065060 
1 1 1  -10   26   23 o   38.996   1.7655   15.106   0.9222   14.331   1.5268   16.288   2.3286   37.786   2.0203   40.205   2.8959 -2.419083 3.530947 
1 1 1  -10   26   24 o   19.487   3.0604   4.1533   0.7338   4.7094   1.1059   3.0566   2.1811   21.627   2.5568   17.348   5.5613 4.279039 6.120896 
1 1 1  -10   26   25 o   49.971   1.4450   25.100   1.0206   25.700   2.0214   24.487   2.0613   50.580   1.9982   49.361   2.0880 1.218815 2.890058 
1 1 1  -10   26   26 o   14.641   3.0252   2.2109   0.6961   2.9522   1.2902   1.3425   1.5114   16.685   3.9272   12.597   4.6026 4.088452 6.050390 
1 1 1  -10   26   27 o   14.300   3.3684   1.9485   0.8282   2.6388   1.4899   1.0844   1.8647   15.794   4.4986   12.806   5.0146 2.987900 6.736755 
1 1 1  -10   26   28 f   11.084   3.1151   0.7235   0.7288   0.7311   1.4561   0.7158   1.4592   11.095   4.4052   11.073   4.4055 0.2229309E-01 6.230106 
1 1 1  -10   26   29 o   15.952   3.0204   2.7664   0.7142   3.4652   1.2227   1.7848   1.7172   18.086   3.5051   13.818   4.9200 4.267903 6.040878 
1 1 1  -10   26   30 o   20.671   2.7665   4.5730   0.7769   4.5496   1.4807   4.5988   1.6343   20.670   3.7171   20.673   4.0985 -0.2880096E-02 5.533075 
1 1 1  -10   26   31 o   82.582   1.4568   69.095   1.6978   75.249   3.4376   63.090   3.3546   86.251   1.9928   78.914   2.1255 7.337006 2.913569 
1 1 1  -10   26   32 o   19.603   2.8217   4.0820   0.7399   3.3485   1.2749   5.0964   1.7633   17.584   3.7374   21.622   4.2284 -4.037512 5.643384 
1 1 1  -10   26   33 o   12.565   3.4858   1.0356   0.8556   0.1997   1.3732   2.4177   2.2702   9.6625   4.0954   15.467   5.6419 -5.804516 6.971612 
1 1 1  -10   26   34 o   19.205   3.1098   4.1243   0.8204   3.8615   1.5053   4.4390   1.8033   18.623   4.1491   19.788   4.6333 -1.165619 6.219528 
1 1 1  -10   26   35 f   37.250   2.3866   14.696   1.2082   15.117   2.1105   14.131   2.8262   38.194   2.7629   36.306   3.8923 1.887917 4.773186 
1 1 1  -10   26   36 o   12.973   3.1987   1.7730   0.7308   2.1043   1.3363   1.3732   1.6128   13.703   4.3490   12.242   4.6918 1.460553 6.397407 
1 1 1  -10   26   37 f   15.990   3.7043   3.0751   0.9626   3.0904   1.7633   3.0566   2.1197   16.049   4.9791   15.930   5.4860 0.1190414 7.408615 
1 1 1  -10   26   38 o   16.711   3.9337   3.3229   1.0386   2.3624   1.7050   4.8200   2.6573   14.292   4.9203   19.130   6.1390 -4.837883 7.867414 
1 1 1  -10   26   39 o   18.445   3.9272   4.3867   1.0976   4.0028   1.9999   4.8538   2.4330   17.772   5.2610   19.119   5.8321 -1.347654 7.854358 
1 1 1  -10   27    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   27    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   27    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   27    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   27    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   27    6 o  155.556   2.9613  241.456   6.4846  264.757   14.005  221.365   12.076  162.501   4.3093  148.611   4.0630 13.89044 5.922631 
1 1 1  -10   27    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   27    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   27    9 o  101.837   2.1297  103.787   4.3377  103.787   4.3377  ?   ?   101.837   2.1297  ?   ?       ?      ? 
1 1 1  -10   27   10 o  108.487   1.3858  118.059   2.0475  115.983   4.8353  119.584   3.5512  107.646   2.2459  109.328   1.6241 -1.681900 2.771636 
1 1 1  -10   27   11 o  132.081   1.8244  165.681   2.9931  145.262   4.4790  206.813   9.0225  120.485   1.8587  143.676   3.1399 -23.19039 3.648779 
1 1 1  -10   27   12 o  155.834   1.8434  247.082   3.8414  264.984   6.6140  222.277   9.1638  162.717   2.0324  148.951   3.0761 13.76645 3.686864 
1 1 1  -10   27   13 o  129.468   1.7493  169.823   2.9285  176.240   4.7739  159.639   7.5755  132.709   1.7986  126.226   3.0008 6.483253 3.498536 
1 1 1  -10   27   14 o   41.742   1.2154   17.351   0.7011   16.764   1.2349   18.122   1.6220   40.932   1.5085   42.551   1.9060 -1.618362 2.430716 
1 1 1  -10   27   15 o   48.731   1.3777   25.422   0.8618   33.844   1.5913   15.471   1.8801   58.161   1.3680   39.301   2.3918 18.85921 2.755434 
1 1 1  -10   27   16 o   83.869   1.5605   70.446   1.7397   70.435   2.8938   70.462   4.3622   83.886   1.7249   83.851   2.6012 0.3417206E-01 3.121094 
1 1 1  -10   27   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   27   18 o   44.892   1.3456   19.903   0.8007   18.847   1.3056   21.578   2.0705   43.389   1.5045   46.395   2.2314 -3.006599 2.691233 
1 1 1  -10   27   19 f   66.758   1.3952   44.545   1.2132   44.160   1.9630   45.168   3.1764   66.413   1.4779   67.103   2.3669 -0.6899414 2.790364 
1 1 1  -10   27   20 o   54.715   1.3593   29.991   0.9729   29.915   1.5852   30.112   2.5190   54.655   1.4501   54.775   2.2995 -0.1195183 2.718524 
1 1 1  -10   27   21 o   40.894   1.5454   16.705   0.8612   16.294   1.4776   17.280   2.0644   40.315   1.8326   41.473   2.4888 -1.157909 3.090766 
1 1 1  -10   27   22 o   94.913   1.5636   90.609   1.8886   90.996   2.9952   89.948   5.1118   95.288   1.5716   94.538   2.7036 0.7502975 3.127198 
1 1 1  -10   27   23 o   41.616   1.5349   17.017   0.8431   15.667   1.3578   19.228   2.2241   39.524   1.7177   43.709   2.5443 -4.184826 3.069838 
1 1 1  -10   27   24 o   73.582   1.5701   54.202   1.4973   53.428   2.4054   55.477   3.9659   72.982   1.6479   74.182   2.6731 -1.200035 3.140264 
1 1 1  -10   27   25 o   53.824   1.6457   29.379   1.1983   30.477   2.0736   27.875   2.8385   55.086   1.8821   52.562   2.7002 2.524418 3.291405 
1 1 1  -10   27   26 o   73.377   1.2713   53.982   1.3167   49.766   2.5190   58.598   2.7587   70.383   1.7895   76.371   1.8061 -5.987259 2.542504 
1 1 1  -10   27   27 o   29.742   2.1072   9.1039   0.8682   10.881   1.7019   7.2530   1.7725   32.800   2.5943   26.684   3.3214 6.116564 4.214492 
1 1 1  -10   27   28 o   11.633   3.2163   0.9094   0.7672   0.9738   1.5329   0.8448   1.5360   11.758   4.5584   11.509   4.5385 0.2495670 6.432544 
1 1 1  -10   27   29 o   65.106   1.3813   42.733   1.2629   42.215   2.3562   43.331   2.7218   64.720   1.8203   65.492   2.0780 -0.7720184 2.762510 
1 1 1  -10   27   30 o   28.458   2.5723   9.1697   0.8808   12.067   1.5759   5.4989   1.9968   34.485   2.2849   22.431   4.6092 12.05466 5.144501 
1 1 1  -10   27   31 o   28.864   2.3148   8.3742   0.9213   6.3683   1.5759   11.197   2.2180   24.847   3.1713   32.881   3.3727 -8.034662 4.629508 
1 1 1  -10   27   32 o   16.564   3.0327   3.0853   0.7411   3.9352   1.2933   1.9446   1.7357   19.155   3.5064   13.972   4.9492 5.183270 6.065413 
1 1 1  -10   27   33 o   21.385   2.8624   5.0712   0.8340   6.6109   1.6589   3.5144   1.6773   25.142   3.2991   17.628   4.6787 7.513700 5.724861 
1 1 1  -10   27   34 o   24.249   2.3302   6.0498   0.7811   4.9951   1.3425   7.5172   1.8678   21.858   3.0708   26.640   3.5056 -4.781425 4.660380 
1 1 1  -10   27   35 o   13.935   3.3232   1.7935   0.9027   3.2102   1.5053  -0.3287   2.2548   16.763   4.4246   11.107   4.9595 5.655797 6.646319 
1 1 1  -10   27   36 o   22.724   3.3177   5.9554   1.0248   6.0611   1.8155   5.8184   2.3531   23.578   3.8502   21.870   5.4041 1.707645 6.635391 
1 1 1  -10   27   37 o   12.317   3.5911   1.1456   1.0114   1.0967   2.0122   1.1950   2.0337   12.224   5.0557   12.410   5.1013 -0.1866388 7.182103 
1 1 1  -10   27   38 o   20.105   3.0583   4.9429   0.9037   7.4342   1.7480   2.2764   1.8708   26.147   3.3426   14.064   5.1225 12.08297 6.116607 
1 1 1  -10   27   39 o   48.789   1.9123   25.135   1.3101   22.807   2.4023   27.928   2.8815   46.443   2.5863   51.135   2.8175 -4.692039 3.824572 
1 1 1  -10   28    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   28    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   28    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   28    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   28    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   28    6 o   49.736   2.1629   25.279   1.4600   28.342   2.6266   21.446   3.2870   53.211   2.4681   46.262   3.5527 6.949230 4.325814 
1 1 1  -10   28    7 o  124.745   2.2200  155.747   5.5388  155.747   5.5388  ?   ?   124.745   2.2200  ?   ?       ?      ? 
1 1 1  -10   28    8 o   74.814   2.0100   56.012   3.0075   56.012   3.0075  ?   ?    74.814   2.0100  ?   ?       ?      ? 
1 1 1  -10   28    9 o   69.321   1.8989   48.086   2.6327   48.086   2.6327  ?   ?    69.321   1.8989  ?   ?       ?      ? 
1 1 1  -10   28   10 o   50.698   1.1744   27.985   0.7184   18.389   1.8155   34.268   1.1889   42.864   2.1178   58.533   1.0155 -15.66939 2.348718 
1 1 1  -10   28   11 o   48.803   1.0595   23.964   0.7070   24.763   1.2442   22.911   1.6374   49.755   1.2503   47.851   1.7109 1.903774 2.119061 
1 1 1  -10   28   12 o   36.612   1.2607   14.324   0.5933   18.831   1.0875   8.9119   1.3056   43.387   1.2532   29.837   2.1879 13.55073 2.521411 
1 1 1  -10   28   13 o   80.051   1.2983   63.878   1.3521   63.044   2.1811   65.240   3.5574   79.381   1.3738   80.722   2.2035 -1.340782 2.596673 
1 1 1  -10   28   14 f   18.039   2.2736   3.3860   0.5196   3.5881   0.8540   3.0720   1.3271   18.929   2.2559   17.150   3.9482 1.778391 4.547256 
1 1 1  -10   28   15 o   30.469   2.1001   9.1572   0.8582   8.5217   1.4162   10.135   2.1780   29.164   2.4280   31.774   3.4274 -2.610243 4.200212 
1 1 1  -10   28   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   28   17 o   19.674   2.1560   4.0937   0.5371   4.6449   0.9185   3.3178   1.2933   21.528   2.1333   17.819   3.7474 3.709015 4.312090 
1 1 1  -10   28   18 o   96.762   1.6011   94.585   1.9844   96.657   3.1857   91.162   5.2623   98.244   1.6213   95.281   2.7615 2.963303 3.202250 
1 1 1  -10   28   19 o   18.425   2.6411   3.5015   0.6477   3.2195   1.1151   3.8922   1.5452   17.598   3.2903   19.252   4.1322 -1.653814 5.282130 
1 1 1  -10   28   20 o  109.655   1.6724  121.090   2.3478  122.133   3.7509  119.344   6.2761  110.397   1.6988  108.913   2.8812 1.483757 3.344773 
1 1 1  -10   28   21 o   63.291   1.3596   39.411   1.1121   37.101   1.7572   43.395   3.0290   60.856   1.4437   65.726   2.3042 -4.870140 2.719168 
1 1 1  -10   28   22 o   41.817   1.5911   17.880   0.8293   18.684   1.3087   16.490   2.2641   43.177   1.5155   40.457   2.7981 2.720322 3.182137 
1 1 1  -10   28   23 o   75.724   1.5380   58.839   1.5469   64.091   2.6573   51.524   3.7018   79.934   1.6622   71.514   2.5881 8.420105 3.075907 
1 1 1  -10   28   24 o   14.058   3.3194   1.8193   0.6952   1.4899   1.0506   2.4637   2.0552   12.178   3.8553   15.937   5.4046 -3.758768 6.638763 
1 1 1  -10   28   25 o   51.102   1.6582   26.431   1.1286   26.926   1.8954   25.703   2.7894   51.771   1.8306   50.433   2.7654 1.337711 3.316421 
1 1 1  -10   28   26 o   16.891   3.3031   2.9541   0.8193   3.8123   1.1858   1.0353   2.6511   19.385   3.0586   14.397   5.8554 4.987670 6.606130 
1 1 1  -10   28   27 o   20.823   3.5065   4.4358   0.8919   4.1288   1.3025   5.1026   2.8293   20.123   3.2365   21.524   6.2215 -1.401722 7.013017 
1 1 1  -10   28   28 o   35.785   1.8425   12.942   0.9281   11.277   1.7388   14.847   1.9907   33.328   2.6086   38.241   2.6027 -4.913895 3.684959 
1 1 1  -10   28   29 o   26.972   2.6465   7.8125   0.9304   8.8443   1.6620   6.5003   2.1135   29.428   2.8238   24.516   4.4768 4.911690 5.292933 
1 1 1  -10   28   30 o   37.537   1.7637   14.353   0.9354   15.114   1.8770   13.597   1.8647   38.545   2.4348   36.528   2.5524 2.016968 3.527447 
1 1 1  -10   28   31 o   43.591   1.5904   19.366   0.9769   21.277   1.9569   17.461   1.9507   45.778   2.1373   41.404   2.3557 4.374073 3.180814 
1 1 1  -10   28   32 o   12.223   3.3770   1.1453   0.8088   1.1950   1.3148   1.0660   2.1012   11.571   4.2844   12.874   5.2211 -1.302244 6.753962 
1 1 1  -10   28   33 o   25.203   2.4230   6.6996   0.8507   6.8751   1.5667   6.4911   1.8616   25.695   3.0487   24.710   3.7669 0.9847393 4.846039 
1 1 1  -10   28   34 o   13.040   3.5976   1.4020   0.9042   0.9339   1.4746   2.1443   2.3378   11.234   4.4416   14.847   5.6607 -3.612331 7.195202 
1 1 1  -10   28   35 o   11.182   3.1638   0.1598   0.8447   2.4146   1.8954  -1.6527   1.5237   14.730   5.1765   7.6338   3.6389 7.095845 6.327533 
1 1 1  -10   28   36 o   13.158   3.6451   1.5860   0.9665   1.0168   1.6865   2.3501   2.2641   11.601   4.6888   14.716   5.5824 -3.114597 7.290258 
1 1 1  -10   28   37 o   23.709   3.0799   6.4022   1.0092   7.2591   2.1350   5.6340   1.9139   25.450   4.1946   21.968   4.5110 3.482023 6.159898 
1 1 1  -10   28   38 f   15.529   3.4229   2.8933   0.8071   2.6511   1.3548   3.2502   1.9968   14.956   4.2993   16.101   5.3273 -1.145043 6.845762 
1 1 1  -10   29    1 o  118.863   2.2920  141.002   3.8364  152.061   8.2514  131.392   7.1700  123.195   3.3489  114.531   3.1302 8.664307 4.584015 
1 1 1  -10   29    2 o   85.383   2.0490   71.919   2.4396   90.384   5.5603   57.483   4.3469   95.001   2.9265   75.764   2.8687 19.23671 4.097981 
1 1 1  -10   29    3 o   79.297   1.8865   62.529   2.0999   69.458   4.6295   56.777   3.8431   83.286   2.7793   75.308   2.5516 7.977829 3.772931 
1 1 1  -10   29    4 o  132.367   2.4191  174.389   4.4626  187.546   10.113  163.999   7.9872  136.782   3.6968  127.952   3.1212 8.830246 4.838164 
1 1 1  -10   29    5 o  102.432   2.1924  104.873   3.1650  100.341   5.9720  109.984   6.7338  100.090   2.9833  104.775   3.2135 -4.685608 4.384800 
1 1 1  -10   29    6 o  100.367   2.2945  100.113   3.2323  114.509   7.1424   88.212   5.9044  106.898   3.3407   93.835   3.1461 13.06282 4.588980 
1 1 1  -10   29    7 o  120.816   2.3164  146.113   5.5972  146.113   5.5972  ?   ?   120.816   2.3164  ?   ?       ?      ? 
1 1 1  -10   29    8 o  158.101   2.6426  250.297   8.3558  250.297   8.3558  ?   ?   158.101   2.6426  ?   ?       ?      ? 
1 1 1  -10   29    9 o   67.917   2.0286   46.166   2.7556   46.166   2.7556  ?   ?    67.917   2.0286  ?   ?       ?      ? 
1 1 1  -10   29   10 o  110.243   1.2590  120.633   1.8007  125.765   4.7923  117.544   2.8846  112.089   2.1377  108.397   1.3306 3.692513 2.517991 
1 1 1  -10   29   11 o  129.094   1.5783  167.303   2.6747  168.911   4.3930  164.800   6.8383  129.921   1.6906  128.266   2.6657 1.655304 3.156567 
1 1 1  -10   29   12 o   60.777   1.1659   37.624   0.9714   42.596   1.7910   31.731   2.1228   65.250   1.3724   56.304   1.8851 8.946068 2.331752 
1 1 1  -10   29   13 o   68.375   1.3026   46.723   1.1605   46.476   1.8801   47.121   3.0321   68.155   1.3793   68.596   2.2101 -0.4415512 2.605155 
1 1 1  -10   29   14 f  122.675   1.8369  151.373   2.9469  153.237   4.8230  148.445   7.5755  123.710   1.9493  121.640   3.1139 2.070152 3.673744 
1 1 1  -10   29   15 o   12.276   4.8589   0.8325   1.7664   0.8325   1.7664  ?   ?    12.276   4.8589  ?   ?       ?      ? 
1 1 1  -10   29   16 o   36.047   1.3915   13.467   0.6606   15.434   1.1489   10.807   1.5544   39.265   1.4630   32.830   2.3674 6.435692 2.783013 
1 1 1  -10   29   17 o   78.007   1.4031   59.694   1.4259   55.628   2.2671   66.586   3.8431   74.537   1.5208   81.477   2.3584 -6.939781 2.806207 
1 1 1  -10   29   18 o   94.545   1.4856   89.403   1.7784   88.744   2.7955   90.556   4.8875   94.136   1.4848   94.954   2.5736 -0.8183060 2.971261 
1 1 1  -10   29   19 o   63.350   1.4520   41.047   1.2054   44.022   2.0214   36.652   2.9860   66.293   1.5246   60.407   2.4716 5.885906 2.903947 
1 1 1  -10   29   20 o   78.289   1.5614   61.162   1.5029   60.297   2.2979   62.798   4.3438   77.580   1.4809   78.997   2.7494 -1.416328 3.122847 
1 1 1  -10   29   21 o   72.411   1.3764   52.813   1.2968   53.456   2.1105   51.788   3.3638   73.042   1.4447   71.780   2.3432 1.262276 2.752720 
1 1 1  -10   29   22 o   69.455   1.5101   49.759   1.3172   53.345   2.1135   43.828   3.4959   72.956   1.4485   65.954   2.6503 7.001221 3.020278 
1 1 1  -10   29   23 o   27.751   2.2573   7.4469   0.8130   6.4020   1.2657   9.3235   2.2733   25.212   2.5101   30.291   3.7524 -5.079813 4.514502 
1 1 1  -10   29   24 o   44.952   1.8648   20.313   1.0500   20.112   1.6343   20.675   2.9368   44.749   1.8261   45.156   3.2519 -0.4070168 3.729543 
1 1 1  -10   29   25 o   29.057   2.8012   9.0725   0.9515   9.8458   1.4930   7.7138   2.6235   31.246   2.3891   26.869   5.0673 4.376730 5.602308 
1 1 1  -10   29   26 o   18.611   3.5065   3.5717   0.8396   3.2963   1.2503   4.1349   2.5559   17.632   3.6672   19.590   5.9779 -1.958269 7.013086 
1 1 1  -10   29   27 o   16.181   3.7606   2.3078   0.8194   1.4162   1.1489   4.5251   2.8570   12.025   4.0410   20.338   6.3435 -8.312986 7.521266 
1 1 1  -10   29   28 o   28.628   3.3490   9.2906   1.0806   10.393   1.6589   7.2315   3.0996   31.977   2.5938   25.279   6.1753 6.698744 6.697953 
1 1 1  -10   29   29 o   25.511   2.2512   6.6685   0.8087   5.8122   1.5237   7.6370   1.7234   23.767   3.2055   27.254   3.1617 -3.487024 4.502381 
1 1 1  -10   29   30 o   41.210   1.7506   17.569   0.9968   21.578   1.9784   13.498   2.0091   46.117   2.1449   36.302   2.7672 9.814507 3.501131 
1 1 1  -10   29   31 o   42.706   1.8942   18.812   1.1288   20.051   2.1197   17.400   2.4146   44.328   2.3909   41.084   2.9386 3.243816 3.788386 
1 1 1  -10   29   32 o   42.644   1.8706   18.345   1.0723   16.696   1.7695   20.880   2.7218   40.455   2.1870   44.832   3.0355 -4.377029 3.741291 
1 1 1  -10   29   33 f   9.0939   2.9134  -0.6179   0.7960  -0.8294   1.8278  -0.4547   1.4100   9.5035   4.3305   8.6842   3.8986 0.8192301 5.826855 
1 1 1  -10   29   34 o   22.636   3.3870   5.7353   1.0043   5.3729   1.6343   6.3130   2.6051   22.418   3.6450   22.854   5.7098 -0.4356670 6.774098 
1 1 1  -10   29   35 o   15.014   3.4676   2.4496   0.9323   0.9155   1.9937   3.7970   1.7510   12.082   5.0170   17.946   4.7883 -5.863884 6.935239 
1 1 1  -10   29   36 o   22.885   3.3567   6.3554   0.9918   7.0410   1.6282   5.2869   2.5375   25.617   3.1779   20.153   5.9136 5.464239 6.713373 
1 1 1  -10   29   37 o   10.958   3.1828   0.3523   0.8857   1.8002   1.6159  -1.4039   1.9599   12.901   4.7546   9.0142   4.2327 3.887280 6.365668 
1 1 1  -10   29   38 o   27.516   2.3664   8.2795   0.9049   8.3251   1.6466   8.2237   2.0091   27.859   2.9552   27.174   3.6967 0.6850414 4.732773 
1 1 1  -10   30    1 o   84.374   1.9325   71.421   2.2935   82.133   4.7002   61.213   4.4790   90.570   2.5948   78.178   2.8646 12.39171 3.865071 
1 1 1  -10   30    2 o   99.813   2.1878   99.359   3.0734  114.450   6.5894   86.166   5.7600  106.886   3.0825   92.741   3.1054 14.14413 4.375521 
1 1 1  -10   30    3 o  185.436   3.0854  345.720   8.0600  387.244   16.358  305.390   15.888  196.462   4.1632  174.411   4.5549 22.05106 6.170855 
1 1 1  -10   30    4 f  127.778   2.4927  162.938   4.4853  149.069   8.3743  178.935   9.6584  121.956   3.4333  133.599   3.6147 -11.64328 4.985329 
1 1 1  -10   30    5 o  254.975   3.9046  654.395   14.054  709.714   28.477  600.489   27.749  265.665   5.3597  244.285   5.6797 21.37976 7.809284 
1 1 1  -10   30    6 o  106.780   2.2984  114.263   3.4703  114.748   6.8813  113.768   7.0011  107.011   3.2152  106.548   3.2854 0.4627304 4.596900 
1 1 1  -10   30    7 f   69.607   2.0809   48.495   2.8969   48.495   2.8969  ?   ?    69.607   2.0809  ?   ?       ?      ? 
1 1 1  -10   30    8 o   81.848   1.9930   67.049   3.2625   67.049   3.2625  ?   ?    81.848   1.9930  ?   ?       ?      ? 
1 1 1  -10   30    9 o   82.909   1.9490   68.800   3.2317   68.800   3.2317  ?   ?    82.909   1.9490  ?   ?       ?      ? 
1 1 1  -10   30   10 o   57.035   1.8932   32.560   2.1596   32.560   2.1596  ?   ?    57.035   1.8932  ?   ?       ?      ? 
1 1 1  -10   30   11 o   73.457   1.3646   54.013   1.4063   54.046   3.0351   53.984   2.6204   73.472   2.0655   73.441   1.7840 0.3067780E-01 2.729291 
1 1 1  -10   30   12 o   29.356   1.2963   8.3767   0.4939   7.6186   0.7772   9.6983   1.3548   27.593   1.4083   31.119   2.1767 -3.526146 2.592568 
1 1 1  -10   30   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   30   14 o   93.664   1.4824   89.109   1.8408   94.055   3.1119   81.946   4.5066   96.927   1.6053   90.401   2.4926 6.526535 2.964773 
1 1 1  -10   30   15 o   76.153   1.3833   60.101   1.3992   70.011   2.4822   47.296   3.2072   83.627   1.4841   68.680   2.3349 14.94714 2.766607 
1 1 1  -10   30   16 o   21.109   2.0595   4.4088   0.5548   4.2209   0.8694   4.7401   1.5329   20.520   2.1184   21.698   3.5325 -1.177908 4.118997 
1 1 1  -10   30   17 o   96.046   1.5755   90.480   1.8394   86.096   2.7587   99.253   5.5204   92.720   1.4876   99.373   2.7776 -6.652603 3.150903 
1 1 1  -10   30   18 o   83.928   1.4813   72.261   1.6161   77.921   2.6911   63.750   4.0458   88.199   1.5256   79.658   2.5395 8.540871 2.962505 
1 1 1  -10   30   19 o   27.534   1.6975   7.1231   0.6223   4.8630   0.9861   10.989   1.6865   22.007   2.2405   33.061   2.5506 -11.05392 3.394921 
1 1 1  -10   30   20 o   15.313   3.4224   2.2845   0.7777   1.9599   1.2411   2.8293   2.0828   13.822   4.1552   16.803   5.4393 -2.980592 6.844862 
1 1 1  -10   30   21 o   77.941   1.5325   60.741   1.5365   59.830   2.4484   62.276   4.1257   77.249   1.5847   78.632   2.6234 -1.383804 3.064906 
1 1 1  -10   30   22 o   41.787   1.7485   18.386   0.8714   20.177   1.3548   15.157   2.4422   44.860   1.5100   38.713   3.1543 6.147369 3.497078 
1 1 1  -10   30   23 f   43.585   1.7440   19.073   0.9816   18.862   1.5729   19.424   2.6112   43.341   1.8145   43.829   2.9788 -0.4883537 3.487967 
1 1 1  -10   30   24 o   26.687   2.6499   7.7418   0.7788   8.4511   1.1766   6.3529   2.3040   28.985   2.0296   24.389   4.8958 4.595430 5.299844 
1 1 1  -10   30   25 f   40.611   2.0866   16.315   1.0910   15.093   1.7111   18.466   3.0106   38.692   2.2112   42.530   3.5393 -3.838074 4.173270 
1 1 1  -10   30   26 o   27.796   3.0143   7.8691   0.9789   7.3544   1.4592   8.9180   2.9737   26.927   2.7095   28.664   5.3853 -1.737143 6.028567 
1 1 1  -10   30   27 o   36.132   2.2762   13.192   0.9902   12.823   1.4868   13.928   2.9645   35.630   2.0865   36.633   4.0461 -1.003941 4.552450 
1 1 1  -10   30   28 o   37.880   2.2153   13.609   0.9874   11.569   1.4131   18.340   3.2778   33.810   2.0898   41.950   3.9069 -8.139462 4.430668 
1 1 1  -10   30   29 o   42.516   2.2852   18.400   1.1608   17.913   1.7357   19.384   3.5051   42.057   2.0635   42.975   4.0782 -0.9172897 4.570484 
1 1 1  -10   30   30 o   43.653   1.7956   19.409   1.1012   18.524   2.0398   20.447   2.3931   42.628   2.3926   44.679   2.6781 -2.050667 3.591177 
1 1 1  -10   30   31 o   28.981   2.6799   9.2241   1.0106   12.263   1.9999   6.1194   2.0429   34.456   2.9021   23.506   4.5061 10.94928 5.359742 
1 1 1  -10   30   32 o   15.829   2.9524   2.3298   0.8341   5.5941   1.8432  -0.3686   1.5237   22.464   4.2571   9.1948   4.0920 13.26919 5.904840 
1 1 1  -10   30   33 o   43.143   2.0712   19.010   1.2382   16.189   2.1473   22.853   2.9245   39.553   2.7145   46.734   3.1289 -7.181740 4.142307 
1 1 1  -10   30   34 o   10.680   3.2710   0.1605   0.9123   0.5192   1.6404  -0.2888   2.0552   10.743   4.5108   10.618   4.7382 0.1241970 6.542001 
1 1 1  -10   30   35 o   21.304   3.8167   5.5640   1.1389   5.5112   2.0367   5.6310   2.5835   21.567   4.8411   21.040   5.9019 0.5267258 7.633378 
1 1 1  -10   30   36 o   14.780   3.0778   2.4829   0.7731   3.6219   1.3087   0.8387   1.8893   17.906   3.7725   11.653   4.8641 6.252764 6.155561 
1 1 1  -10   30   37 o   26.813   2.9018   7.8477   1.0613   5.9228   1.7603   10.770   2.6726   23.040   3.8199   30.585   4.3692 -7.544727 5.803574 
1 1 1  -10   30   38 f   16.924   3.6611   3.6425   0.9323   3.1795   1.6005   4.2885   2.2333   15.987   4.6983   17.861   5.6161 -1.874038 7.322256 
1 1 1  -10   31    1 o   64.007   2.0842   40.954   1.8772   47.662   3.9629   34.916   3.5666   68.979   2.8725   59.035   3.0207 9.944546 4.168480 
1 1 1  -10   31    2 o  107.322   2.3083  115.576   3.4879  118.238   6.6724  112.659   7.3083  108.632   3.0711  106.012   3.4469 2.620369 4.616589 
1 1 1  -10   31    3 o  128.522   2.4426  165.160   4.4148  193.785   9.3604  139.607   8.3558  139.043   3.3660  118.002   3.5406 21.04117 4.885241 
1 1 1  -10   31    4 o  260.780   3.8619  683.437   14.224  734.260   29.543  636.251   27.430  270.115   5.4687  251.446   5.4544 18.66873 7.723812 
1 1 1  -10   31    5 o   45.025   2.4741   20.359   1.5719   21.532   3.1058   19.157   3.1826   46.345   3.3507   43.705   3.6410 2.639988 4.948146 
1 1 1  -10   31    6 o   85.955   2.0711   73.955   3.5604   73.955   3.5604  ?   ?    85.955   2.0711  ?   ?       ?      ? 
1 1 1  -10   31    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   31    8 o  144.852   2.5301  210.171   7.3298  210.171   7.3298  ?   ?   144.852   2.5301  ?   ?       ?      ? 
1 1 1  -10   31    9 o  120.978   2.4415  146.599   5.9075  146.599   5.9075  ?   ?   120.978   2.4415  ?   ?       ?      ? 
1 1 1  -10   31   10 o   73.968   2.0787   54.783   3.0751   54.783   3.0751  ?   ?    73.968   2.0787  ?   ?       ?      ? 
1 1 1  -10   31   11 o  175.427   1.9400  308.629   4.5842  307.915   11.164  309.126   7.7783  175.178   3.1864  175.676   2.2138 -0.4976807 3.879939 
1 1 1  -10   31   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   31   13 o  138.674   1.8976  193.214   3.3532  193.981   5.3238  191.908   9.0593  139.160   1.9128  138.188   3.2779 0.9714355 3.795195 
1 1 1  -10   31   14 o   15.679   1.9076   2.8227   0.5066   5.8706   0.9062  -1.0414   1.1489   24.208   1.8718   7.1501   3.3245 17.05769 3.815258 
1 1 1  -10   31   15 o   37.462   1.4812   14.539   0.6980   15.891   1.1305   12.356   1.8248   39.841   1.4187   35.083   2.6006 4.757912 2.962428 
1 1 1  -10   31   16 o   90.969   1.5651   83.710   1.8435   85.924   2.9983   80.176   4.7862   92.613   1.6187   89.325   2.6791 3.288109 3.130116 
1 1 1  -10   31   17 o   47.322   1.3696   22.340   0.8325   21.999   1.3240   22.917   2.2426   46.869   1.4125   47.776   2.3469 -0.9076233 2.739204 
1 1 1  -10   31   18 o   17.117   2.7294   3.2201   0.6352   4.0950   1.0414   1.8524   1.6282   20.181   2.5802   14.053   4.8105 6.128414 5.458765 
1 1 1  -10   31   19 o   13.332   2.7055   1.7922   0.5753   2.5467   0.9155   0.5161   1.5483   15.633   3.0363   11.032   4.4787 4.601636 5.410929 
1 1 1  -10   31   20 o   42.818   1.6547   19.033   0.9074   20.997   1.5022   16.036   2.2917   45.759   1.6414   39.876   2.8736 5.883442 3.309324 
1 1 1  -10   31   21 o   26.441   2.0881   6.5156   0.7229   4.5803   1.1151   10.082   2.0552   21.319   2.6154   31.562   3.2557 -10.24369 4.176111 
1 1 1  -10   31   22 o   28.376   2.3311   8.4083   0.7968   8.9794   1.2349   7.3697   2.2456   29.889   2.0659   26.864   4.1796 3.024265 4.662295 
1 1 1  -10   31   23 o   12.193   3.4368   0.6971   0.8392  -0.0092   1.3455   1.8678   2.2303   9.4091   4.0231   14.978   5.5731 -5.568377 6.873510 
1 1 1  -10   31   24 o   57.181   1.6423   33.002   1.1903   33.076   1.8801   32.873   3.2440   57.390   1.6380   56.971   2.8471 0.4190369 3.284629 
1 1 1  -10   31   25 o   18.221   3.5371   3.1102   0.8738   1.5790   1.3117   6.1655   2.6173   12.743   4.3178   23.698   5.6035 -10.95467 7.074118 
1 1 1  -10   31   26 f   20.825   3.5214   4.7537   0.9407   5.1702   1.4193   3.9352   2.7894   22.490   3.1553   19.160   6.2964 3.329809 7.042801 
1 1 1  -10   31   27 o   17.635   3.1197   3.5457   0.8024   4.9428   1.1428   0.2519   2.6941   22.042   2.5923   13.227   5.6755 8.814366 6.239497 
1 1 1  -10   31   28 o   17.301   3.9660   2.9176   0.9364   2.1688   1.3394   4.6571   3.1119   14.257   4.3228   20.344   6.6505 -6.087440 7.932002 
1 1 1  -10   31   29 o   11.696   3.5155   0.0134   1.0307   1.1366   1.6067  -1.9968   2.8754   12.096   4.6714   11.295   5.2549 0.8004227 7.031053 
1 1 1  -10   31   30 o   14.667   3.9704   1.7364   1.1268   2.4054   1.7080   0.4393   3.3116   14.980   4.9271   14.353   6.2274 0.6266260 7.940859 
1 1 1  -10   31   31 o   14.769   4.0307   1.8751   0.9357   1.7080   1.2564   2.3624   3.6649   12.754   4.2258   16.784   6.8650 -4.030006 8.061403 
1 1 1  -10   31   32 o   31.121   2.1912   10.157   0.9606   10.933   1.8954   9.3604   1.9476   32.404   2.9247   29.838   3.2637 2.565914 4.382433 
1 1 1  -10   31   33 o   15.236   3.7656   2.5607   1.0058   2.1750   2.0459   2.9338   1.9784   14.480   5.3478   15.993   5.3027 -1.512321 7.531110 
1 1 1  -10   31   34 o   11.366   3.2785   0.7616   0.8441   1.5729   1.8094   0.0522   1.5821   12.898   4.9623   9.8339   4.2859 3.063783 6.556914 
1 1 1  -10   31   35 o   18.892   3.6814   4.5150   1.1187   6.1471   1.9538   2.3286   2.6173   22.979   4.4085   14.805   5.8972 8.174368 7.362849 
1 1 1  -10   31   36 o   14.306   3.5008   2.3617   0.8840   3.0874   1.7695   1.6374   1.7664   15.887   4.9997   12.726   4.9016 3.161273 7.001582 
1 1 1  -10   31   37 f   17.857   3.7211   3.7997   0.9712   2.2733   1.5698   6.2761   2.5467   13.877   4.7235   21.837   5.7511 -7.960114 7.442186 
1 1 1  -10   32    1 o  103.696   2.3447  107.811   3.4349  115.375   6.9949  100.513   6.7492  107.274   3.2603  100.118   3.3706 7.156395 4.689436 
1 1 1  -10   32    2 o  142.003   2.7587  202.750   5.5264  217.461   10.992  187.874   11.114  147.214   3.7332  136.791   4.0626 10.42340 5.517363 
1 1 1  -10   32    3 o   75.090   2.2118   56.265   2.3118   54.089   4.1441   59.010   5.2285   73.472   2.8202   76.707   3.4081 -3.234917 4.423650 
1 1 1  -10   32    4 o   49.009   2.3890   24.370   1.6281   20.536   3.3853   27.921   3.1365   45.236   3.7418   52.781   2.9712 -7.544968 4.778021 
1 1 1  -10   32    5 o  204.544   3.4783  417.850   9.9882  473.174   22.035  371.982   18.269  216.790   5.0822  192.298   4.7502 24.49168 6.956546 
1 1 1  -10   32    6 o   53.675   1.8572   28.837   1.9937   28.837   1.9937  ?   ?    53.675   1.8572  ?   ?       ?      ? 
1 1 1  -10   32    7 o  108.970   2.2482  118.917   4.8998  118.917   4.8998  ?   ?   108.970   2.2482  ?   ?       ?      ? 
1 1 1  -10   32    8 o  182.442   3.0915  333.819   11.280  333.819   11.280  ?   ?   182.442   3.0915  ?   ?       ?      ? 
1 1 1  -10   32    9 o   47.764   2.9424   22.880   2.8109   22.880   2.8109  ?   ?    47.764   2.9424  ?   ?       ?      ? 
1 1 1  -10   32   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   32   11 o   49.970   2.2316   25.024   2.2303   25.024   2.2303  ?   ?    49.970   2.2316  ?   ?       ?      ? 
1 1 1  -10   32   12 o   83.869   1.2420   69.658   1.3931   66.457   2.3040   74.554   3.5236   81.481   1.4138   86.257   2.0425 -4.775948 2.484080 
1 1 1  -10   32   13 o   75.204   1.2773   56.483   1.2655   55.867   2.0736   57.446   3.2471   74.707   1.3878   75.702   2.1447 -0.9951630 2.554538 
1 1 1  -10   32   14 o   41.857   1.3100   16.273   0.6565   13.852   0.9492   21.704   2.1289   37.200   1.2759   46.515   2.2884 -9.314919 2.620057 
1 1 1  -10   32   15 o   30.972   1.6007   10.328   0.5936   12.058   0.9523   7.4650   1.5759   34.701   1.3722   27.243   2.8923 7.458183 3.201323 
1 1 1  -10   32   16 o   13.659   2.8730   1.8610   0.5586   1.8708   0.8663   1.8432   1.5729   13.360   3.2652   13.957   4.7281 -0.5971403 5.746026 
1 1 1  -10   32   17 o   9.7479   2.8545   0.3510   0.5481   0.3471   0.8018   0.3594   1.7326   8.1924   3.2638   11.303   4.6842 -3.110979 5.709070 
1 1 1  -10   32   18 o   63.163   1.5292   39.205   1.1992   37.180   1.8278   43.066   3.4867   60.913   1.5004   65.413   2.6652 -4.499840 3.058459 
1 1 1  -10   32   19 o   15.786   2.4575   2.7591   0.6352   4.7892   1.0353  -0.4639   1.6435   21.822   2.3721   9.7512   4.3048 12.07039 4.915062 
1 1 1  -10   32   20 o   17.315   2.7343   3.0318   0.6304   2.2426   1.0414   4.2424   1.5974   14.581   3.5902   20.049   4.1251 -5.468016 5.468665 
1 1 1  -10   32   21 f   48.229   1.6581   23.560   1.0196   23.989   1.6282   22.840   2.7279   48.898   1.6648   47.560   2.8679 1.338707 3.316113 
1 1 1  -10   32   22 f   25.031   2.9122   7.2269   0.7849   8.4971   1.1889   4.7585   2.3101   29.066   2.0451   20.996   5.4535 8.070328 5.824397 
1 1 1  -10   32   23 o   21.752   2.8028   4.5505   0.7937   3.0413   1.2380   7.2468   2.2118   16.934   3.7547   26.570   4.1624 -9.635679 5.605611 
1 1 1  -10   32   24 o   28.403   2.6766   8.7439   0.8430   9.4495   1.2749   7.3667   2.4883   30.619   2.0818   26.187   4.9319 4.432125 5.353266 
1 1 1  -10   32   25 o   24.637   3.1907   6.7516   0.9291   7.4926   1.4469   5.4221   2.5958   27.170   2.6627   22.105   5.7993 5.064861 6.381351 
1 1 1  -10   32   26 o   40.936   2.3205   16.658   1.1261   15.618   1.6558   18.868   3.5205   39.309   2.1062   42.564   4.1356 -3.254932 4.641001 
1 1 1  -10   32   27 o   15.547   3.5805   2.4422   0.8499   2.7126   1.2564   1.8770   2.6266   15.820   3.9733   15.275   5.9576 0.5446529 7.160991 
1 1 1  -10   32   28 o   49.656   2.0044   24.628   1.1505   23.492   1.6712   27.138   3.6925   48.244   1.7320   51.068   3.6153 -2.823830 4.008807 
1 1 1  -10   32   29 o   17.953   4.1779   3.0753   1.0524   1.6927   1.5114   6.2454   3.4652   13.115   4.6211   22.790   6.9617 -9.675603 8.355842 
1 1 1  -10   32   30 o   55.929   2.0337   32.559   1.4089   33.171   2.1995   31.466   3.9199   57.168   1.9238   54.691   3.5837 2.477158 4.067383 
1 1 1  -10   32   31 o   48.727   2.3479   25.314   1.4276   26.395   2.2671   23.476   3.8554   50.798   2.2315   46.657   4.1316 4.141109 4.695759 
1 1 1  -10   32   32 o   19.140   4.3929   4.1827   1.2181   3.8615   1.7756   4.8845   3.8799   18.331   4.7904   19.949   7.3651 -1.617762 8.785890 
1 1 1  -10   32   33 o   35.087   3.3094   13.711   1.1713   13.437   1.6435   14.392   4.0765   36.115   2.2754   34.058   6.2153 2.057186 6.618709 
1 1 1  -10   32   34 f   10.168   3.1497   0.1018   0.8264   0.3809   2.0152  -0.0922   1.4008   11.273   4.8740   9.0637   3.9907 2.209316 6.299335 
1 1 1  -10   32   35 o   12.094   3.4033   1.0683   0.8989   1.7664   1.4500  -0.0707   2.3654   12.786   4.5241   11.402   5.0856 1.384656 6.806679 
1 1 1  -10   32   36 o   11.120   3.4362   0.3389   0.8895  -0.4577   1.3548   1.8616   2.5897   8.2995   3.7675   13.940   5.7478 -5.640674 6.872466 
1 1 1  -10   32   37 o   10.457   3.1390   0.2223   0.8268  -1.0199   1.4592   1.8463   1.9077   7.8776   3.6905   13.036   5.0788 -5.158540 6.278026 
1 1 1  -10   33    1 o   86.386   2.0256   74.800   2.4717   74.683   4.8046   74.923   5.0903   86.323   2.7829   86.450   2.9441 -0.1268692 4.051201 
1 1 1  -10   33    2 o   86.660   2.1673   75.208   2.6416   73.737   4.9521   76.889   5.6617   85.767   2.8869   87.554   3.2333 -1.787018 4.334558 
1 1 1  -10   33    3 o   62.649   2.3375   39.324   2.0511   48.160   4.3592   31.473   3.8738   69.297   3.1453   56.002   3.4586 13.29443 4.674914 
1 1 1  -10   33    4 o   73.726   2.2063   54.461   2.2931   55.649   4.8384   53.391   4.3592   74.481   3.2481   72.972   2.9869 1.508850 4.412667 
1 1 1  -10   33    5 o   94.021   2.6221   88.752   3.4855   90.649   7.1055   86.925   6.8413   95.003   3.7396   93.038   3.6766 1.964775 5.244279 
1 1 1  -10   33    6 o  101.589   2.4464  103.407   4.9705  103.407   4.9705  ?   ?   101.589   2.4464  ?   ?       ?      ? 
1 1 1  -10   33    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   33    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   33    9 o   97.417   2.1711   95.100   4.2301   95.100   4.2301  ?   ?    97.417   2.1711  ?   ?       ?      ? 
1 1 1  -10   33   10 o   39.964   2.1908   16.008   1.7510   16.008   1.7510  ?   ?    39.964   2.1908  ?   ?       ?      ? 
1 1 1  -10   33   11 o  104.508   2.3339  109.526   4.8783  109.526   4.8783  ?   ?   104.508   2.3339  ?   ?       ?      ? 
1 1 1  -10   33   12 o   98.331   1.2372   97.270   1.6799  100.276   3.0167   93.493   3.7908  100.075   1.5072   96.588   1.9624 3.486458 2.474401 
1 1 1  -10   33   13 o   92.459   1.3959   84.303   1.6268   80.717   2.5190   90.842   4.5926   89.786   1.4028   95.133   2.4138 -5.347214 2.791828 
1 1 1  -10   33   14 o   57.122   1.2612   33.168   0.9665   35.365   1.6681   30.142   2.2979   59.427   1.4035   54.817   2.0959 4.610069 2.522449 
1 1 1  -10   33   15 o   45.955   1.3706   21.652   0.7861   22.905   1.2472   19.516   2.1258   47.828   1.3039   44.081   2.4113 3.747406 2.741219 
1 1 1  -10   33   16 o   43.188   1.4197   18.168   0.7880   16.610   1.2288   20.951   2.1965   40.716   1.5090   45.660   2.4052 -4.944038 2.839387 
1 1 1  -10   33   17 o  103.815   1.7054  108.046   2.2623  107.157   3.5881  109.563   6.1225  103.373   1.7355  104.258   2.9362 -0.8847122 3.410777 
1 1 1  -10   33   18 o   20.953   2.5743   4.3689   0.7089   3.6803   1.1581   5.4559   1.8278   19.094   3.0328   22.812   4.1605 -3.718607 5.148561 
1 1 1  -10   33   19 o   66.387   1.4223   44.385   1.1948   44.685   1.8862   43.865   3.2594   66.771   1.4124   66.002   2.4692 0.7691422 2.844591 
1 1 1  -10   33   20 o   55.724   1.4746   32.214   1.0177   34.836   1.6189   27.774   2.7402   58.957   1.3730   52.490   2.6102 6.466507 2.949291 
1 1 1  -10   33   21 o   35.166   1.9292   12.654   0.8575   13.108   1.3670   11.889   2.3009   36.117   1.8925   34.216   3.3623 1.900749 3.858372 
1 1 1  -10   33   22 o   34.574   1.9724   12.057   0.8918   11.932   1.4500   12.257   2.3163   34.427   2.1059   34.721   3.3356 -0.2932930 3.944719 
1 1 1  -10   33   23 o   13.640   3.0610   1.5433   0.7924   3.0290   1.3179  -0.6973   1.9876   16.843   3.9721   10.438   4.6585 6.405197 6.122061 
1 1 1  -10   33   24 o   44.805   2.0412   21.541   1.0960   24.256   1.7326   16.865   2.9829   49.096   1.7645   40.514   3.6813 8.581837 4.082342 
1 1 1  -10   33   25 o   39.196   2.2999   15.642   1.1074   15.403   1.6957   16.091   3.1918   39.031   2.1723   39.362   4.0545 -0.3305473 4.599729 
1 1 1  -10   33   26 o   20.423   3.6346   4.3237   0.9444   3.4560   1.4254   6.0273   2.7986   17.851   4.0799   22.995   6.0163 -5.143782 7.269179 
1 1 1  -10   33   27 o   15.659   3.3299   2.3727   0.9012   3.7878   1.3056  -0.7803   2.9092   18.822   3.5970   12.496   5.6049 6.325907 6.659844 
1 1 1  -10   33   28 o   24.645   3.6157   7.6758   1.0475   9.5017   1.5421   3.8093   3.2655   30.499   2.5282   18.791   6.7752 11.70813 7.231494 
1 1 1  -10   33   29 o   29.498   3.5212   10.043   1.1597   10.890   1.7541   8.3896   3.4222   32.553   2.6942   26.442   6.5067 6.110592 7.042459 
1 1 1  -10   33   30 o   26.345   3.4751   9.3164   1.0372   12.150   1.5667   3.7663   3.0689   34.471   2.2725   18.219   6.5681 16.25197 6.950151 
1 1 1  -10   33   31 o   18.719   3.6150   3.7005   1.2599   6.3007   1.8708  -1.6620   3.8584   24.254   3.8568   13.183   6.1154 11.07040 7.230017 
1 1 1  -10   33   32 o   36.921   3.0553   15.238   1.2271   15.707   1.7818   14.199   3.9414   39.083   2.2795   34.759   5.6695 4.323410 6.110612 
1 1 1  -10   33   33 o   25.721   4.0163   7.7526   1.2276   7.1578   1.7971   9.0347   3.8738   25.814   3.4809   25.627   7.2393 0.1867313 8.032649 
1 1 1  -10   33   34 o   21.149   4.3166   5.7965   1.2729   5.7354   1.8739   5.9259   3.9690   22.209   4.3747   20.090   7.4428 2.118196 8.633261 
1 1 1  -10   33   35 o   28.043   4.3324   9.8073   1.2304   9.2375   1.6558   11.455   4.7892   29.512   2.8053   26.574   8.1980 2.937933 8.664720 
1 1 1  -10   33   36 o   11.642   3.7374  -0.0981   1.1765   0.7711   1.6343  -2.3316   4.1994   10.874   4.5304   12.410   5.9453 -1.536045 7.474720 
1 1 1  -10   34    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   34    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   34    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   34    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   34    5 o   73.239   3.3199   0.0000   0.0000  ?   ?    53.886   4.8630  ?   ?    73.239   3.3199      ?      ? 
1 1 1  -10   34    6 o   87.528   1.9391   76.739   3.3946   76.739   3.3946  ?   ?    87.528   1.9391  ?   ?       ?      ? 
1 1 1  -10   34    7 o   37.666   2.1205   14.217   1.5974   14.217   1.5974  ?   ?    37.666   2.1205  ?   ?       ?      ? 
1 1 1  -10   34    8 o   68.643   2.0251   47.214   2.7802   47.214   2.7802  ?   ?    68.643   2.0251  ?   ?       ?      ? 
1 1 1  -10   34    9 o   27.694   3.3445   7.7138   1.8524   7.7138   1.8524  ?   ?    27.694   3.3445  ?   ?       ?      ? 
1 1 1  -10   34   10 o   32.664   2.4876   10.706   1.6251   10.706   1.6251  ?   ?    32.664   2.4876  ?   ?       ?      ? 
1 1 1  -10   34   11 o  115.409   2.3371  133.644   5.3944  133.644   5.3944  ?   ?   115.409   2.3371  ?   ?       ?      ? 
1 1 1  -10   34   12 o   34.893   1.1981   12.566   0.5449   10.568   1.3332   13.947   0.9216   32.461   2.0536   37.326   1.2345 -4.865238 2.396146 
1 1 1  -10   34   13 o   38.824   1.1605   15.061   0.6093   14.865   1.0353   15.342   1.4807   38.530   1.3434   39.118   1.8926 -0.5870705 2.320964 
1 1 1  -10   34   14 o   21.590   1.6707   4.5490   0.4814   4.0335   0.7803   5.3791   1.2564   20.054   1.9455   23.126   2.7166 -3.071911 3.341351 
1 1 1  -10   34   15 o   22.710   1.8634   5.0650   0.5627   4.5988   0.9124   5.8153   1.4684   21.402   2.1315   24.017   3.0570 -2.614862 3.726727 
1 1 1  -10   34   16 o   25.662   1.8773   6.0488   0.6018   4.6879   0.8878   8.9119   1.8678   21.609   2.0543   29.715   3.1429 -8.106131 3.754685 
1 1 1  -10   34   17 o   52.725   1.4946   28.642   1.0222   31.165   1.7050   24.865   2.5528   55.758   1.5289   49.693   2.5686 6.064926 2.989206 
1 1 1  -10   34   18 o   31.965   1.8497   9.6260   0.7776   7.2745   1.2104   13.852   2.1750   26.894   2.2503   37.036   2.9363 -10.14247 3.699391 
1 1 1  -10   34   19 o   14.865   3.3633   2.1043   0.7267   1.6773   1.1151   2.9030   2.0859   12.828   3.9555   16.902   5.4405 -4.074354 6.726503 
1 1 1  -10   34   20 o   15.857   3.1948   2.5689   0.6937   2.5006   1.0629   2.6972   1.9968   15.384   3.5278   16.330   5.3273 -0.9452105 6.389523 
1 1 1  -10   34   21 o   16.661   3.3015   2.9038   0.7692   2.9829   1.2165   2.7679   2.0920   16.777   3.7236   16.545   5.4529 0.2316170 6.602981 
1 1 1  -10   34   22 o   26.701   2.4827   7.1802   0.8697   6.8260   1.4039   7.7568   2.2856   25.962   2.7038   27.440   4.1647 -1.477764 4.965426 
1 1 1  -10   34   23 o   18.150   3.3164   3.3328   0.7381   2.9737   1.0660   4.1411   2.3992   16.793   3.2913   19.507   5.7586 -2.714727 6.632800 
1 1 1  -10   34   24 o   45.733   2.0786   21.271   1.1028   21.163   1.6251   21.498   3.4314   45.838   1.7727   45.628   3.7602 0.2094612 4.157103 
1 1 1  -10   34   25 o   18.128   3.6505   3.4787   0.9836   4.3837   1.4070   1.3763   3.2686   20.616   3.4124   15.640   6.4545 4.975773 7.301013 
1 1 1  -10   34   26 o   12.763   3.2914   0.9708   0.8313   2.1780   1.1766  -1.9354   2.8324   14.220   3.9809   11.306   5.2426 2.913785 6.582732 
1 1 1  -10   34   27 o   16.911   3.6182   3.0589   0.8713   3.2256   1.2872   2.7095   2.6972   17.237   3.8340   16.585   6.1372 0.6522655 7.236407 
1 1 1  -10   34   28 o   26.854   3.5906   8.5765   1.0389   9.5508   1.5145   6.4481   3.3085   30.565   2.4775   23.143   6.7403 7.422173 7.181245 
1 1 1  -10   34   29 o   15.340   4.0086   2.2300   1.0561   2.4914   1.5268   1.6435   3.4253   15.007   4.6286   15.673   6.5461 -0.6665640 8.017229 
1 1 1  -10   34   30 o   45.898   2.5130   21.625   1.4171   19.956   2.1381   24.905   4.2025   44.055   2.4266   47.740   4.4014 -3.685040 5.026022 
1 1 1  -10   34   31 o   50.151   2.6051   26.395   1.5387   25.513   2.2825   28.219   4.7217   49.863   2.2887   50.438   4.6806 -0.5751419 5.210230 
1 1 1  -10   34   32 o   16.490   4.2542   2.8799   1.1433   3.1089   1.5483   2.2333   4.3715   16.360   4.5623   16.619   7.1819 -0.2585754 8.508422 
1 1 1  -10   34   33 o   18.637   3.7625   4.3526   1.0844   5.2439   1.7388   2.8754   2.8815   21.375   4.2174   15.899   6.2320 5.475866 7.524962 
1 1 1  -10   34   34 f   36.338   3.4524   15.175   1.2972   14.921   1.8524   15.769   4.3284   37.850   2.4471   34.826   6.4567 3.024067 6.904877 
1 1 1  -10   34   35 o   16.910   4.3512   3.4334   1.1193   2.7924   1.5483   5.1057   4.0397   15.214   4.6547   18.606   7.3530 -3.391562 8.702462 
1 1 1  -10   34   36 o   14.568   4.2465   2.1851   1.0439   1.9876   1.3148   2.9460   5.0657   12.994   4.3229   16.143   7.3106 -3.149410 8.493060 
1 1 1  -10   35    1 o   83.271   2.4407   70.062   2.8505   81.423   5.7631   58.942   5.6402   90.015   3.2012   76.527   3.6851 13.48859 4.881330 
1 1 1  -10   35    2 o  104.511   2.5907  109.020   3.7900  121.396   8.4879   99.035   6.8475  109.788   3.8656   99.234   3.4502 10.55405 5.181343 
1 1 1  -10   35    3 o   76.147   2.2996   58.393   2.4691   53.339   4.9428   63.437   4.9336   72.831   3.3934   79.462   3.1044 -6.631126 4.599143 
1 1 1  -10   35    4 o   32.086   3.1338   10.393   1.4191   9.4126   2.7679   11.425   2.9123   30.526   4.5336   33.646   4.3278 -3.119856 6.267693 
1 1 1  -10   35    5 o   44.268   2.0853   19.639   1.8463   19.639   1.8463  ?   ?    44.268   2.0853  ?   ?       ?      ? 
1 1 1  -10   35    6 o   55.335   2.0985   30.689   2.3224   30.689   2.3224  ?   ?    55.335   2.0985  ?   ?       ?      ? 
1 1 1  -10   35    7 o   36.038   2.5061   13.031   1.8063   13.031   1.8063  ?   ?    36.038   2.5061  ?   ?       ?      ? 
1 1 1  -10   35    8 o   68.779   2.4677   47.472   3.3946   47.472   3.3946  ?   ?    68.779   2.4677  ?   ?       ?      ? 
1 1 1  -10   35    9 o   61.760   2.1836   38.259   2.6972   38.259   2.6972  ?   ?    61.760   2.1836  ?   ?       ?      ? 
1 1 1  -10   35   10 o   69.898   2.2722   49.032   3.1764   49.032   3.1764  ?   ?    69.898   2.2722  ?   ?       ?      ? 
1 1 1  -10   35   11 o   38.285   2.2748   14.712   1.7418   14.712   1.7418  ?   ?    38.285   2.2748  ?   ?       ?      ? 
1 1 1  -10   35   12 o   59.871   2.3167   35.992   2.7740   35.992   2.7740  ?   ?    59.871   2.3167  ?   ?       ?      ? 
1 1 1  -10   35   13 o   49.282   1.0451   23.458   0.6708   20.754   1.0537   28.195   1.8463   45.532   1.1571   53.032   1.7407 -7.500092 2.090220 
1 1 1  -10   35   14 o   24.605   1.6080   6.0336   0.5107   5.8859   0.8141   6.2822   1.3701   24.230   1.6799   24.980   2.7424 -0.7497501 3.216035 
1 1 1  -10   35   15 o   45.341   1.2662   20.988   0.7779   23.071   1.3824   18.309   1.7787   47.983   1.4405   42.699   2.0828 5.284500 2.532423 
1 1 1  -10   35   16 o   44.758   1.4552   19.651   0.7878   18.672   1.1766   21.636   2.3839   43.167   1.3628   46.349   2.5716 -3.181770 2.910433 
1 1 1  -10   35   17 f   40.703   1.5459   16.409   0.7991   15.738   1.2472   17.606   2.2241   39.615   1.5742   41.790   2.6611 -2.175465 3.091807 
1 1 1  -10   35   18 o   31.501   1.8452   9.6437   0.7099   8.8719   1.0598   11.210   2.1504   29.729   1.7825   33.273   3.2315 -3.543682 3.690487 
1 1 1  -10   35   19 o   69.865   1.5876   48.757   1.3973   47.733   2.1780   50.590   3.8984   68.971   1.5790   70.759   2.7547 -1.787689 3.175133 
1 1 1  -10   35   20 o   57.683   1.5499   33.415   1.1747   33.073   1.9200   33.955   3.0259   57.389   1.6728   57.976   2.6096 -0.5870552 3.099722 
1 1 1  -10   35   21 o   42.298   2.0963   18.178   1.0012   18.205   1.4531   18.119   3.2195   42.560   1.7071   42.037   3.8294 0.5233078 4.192616 
1 1 1  -10   35   22 f   38.135   2.0852   13.668   0.9773   11.240   1.4346   18.856   3.0659   33.377   2.1491   42.892   3.5739 -9.515602 4.170312 
1 1 1  -10   35   23 o   53.558   1.8649   29.325   1.1728   29.691   1.7510   28.582   3.5512   54.329   1.6115   52.786   3.3638 1.542732 3.729888 
1 1 1  -10   35   24 o   38.565   2.2519   15.594   1.0879   16.524   1.7388   14.039   2.9061   40.406   2.1516   36.724   3.9567 3.681965 4.503848 
1 1 1  -10   35   25 o   19.059   3.3617   4.1414   0.9416   5.5265   1.4592   1.6220   2.6542   23.185   3.1468   14.932   5.9415 8.253568 6.723357 
1 1 1  -10   35   26 o   23.448   3.2128   5.9638   0.9104   5.9873   1.3978   5.9197   2.6112   24.150   2.8940   22.746   5.7370 1.403524 6.425570 
1 1 1  -10   35   27 f   11.803   3.3909   0.3693   0.8926   1.5114   1.2687  -2.3409   3.0106   12.321   4.2442   11.286   5.2897 1.035197 6.781862 
1 1 1  -10   35   28 o   18.613   4.2418   3.7625   1.1132   3.7417   1.5514   3.8154   3.9414   18.332   4.3009   18.894   7.3125 -0.5618172 8.483518 
1 1 1  -10   35   29 o   53.338   2.2805   30.374   1.4697   31.795   2.2764   27.786   4.1472   55.860   2.0375   50.815   4.0807 5.044624 4.561066 
1 1 1  -10   35   30 o   33.461   2.9498   11.265   1.2073   9.3358   1.7756   15.363   3.7724   29.938   2.9655   36.984   5.1000 -7.046608 5.899566 
1 1 1  -10   35   31 o   13.085   3.6586   0.7691   1.0394   2.2211   1.4070  -3.3362   3.9782   14.057   4.4626   12.112   5.7988 1.944798 7.317174 
1 1 1  -10   35   32 o   20.657   4.3168   5.3613   1.2554   5.5818   1.7756   4.8292   4.2854   22.191   4.1545   19.123   7.5683 3.068077 8.633615 
1 1 1  -10   35   33 o   15.225   4.3845   2.1437   0.9882   1.4316   1.2564   4.7677   4.6295   11.742   4.2056   18.709   7.6946 -6.967220 8.768945 
1 1 1  -10   35   34 o   33.416   4.4000   14.919   1.5550   15.704   2.2548   13.176   5.0104   38.351   2.9397   28.482   8.2945 9.869310 8.800047 
1 1 1  -10   35   35 o   32.759   4.3395   14.022   1.4148   14.005   1.9692   14.064   5.0258   36.317   2.7110   29.201   8.2447 7.116182 8.678981 
1 1 1  -10   36    1 o   46.990   2.5375   22.269   1.6810   23.034   3.2594   21.455   3.4714   47.841   3.4065   46.140   3.7618 1.701046 5.074952 
1 1 1  -10   36    2 o   57.622   2.3323   33.373   1.8981   32.400   3.6587   34.422   3.9444   56.758   3.2231   58.486   3.3721 -1.727913 4.664699 
1 1 1  -10   36    3 f   25.907   3.7137   6.8894   1.3360   4.6295   2.4361   9.6338   2.9583   20.975   5.6712   30.840   4.7963 -9.865149 7.427459 
1 1 1  -10   36    4 o   82.046   2.4246   67.288   2.7802   84.673   6.1041   52.746   5.1057   91.725   3.3274   72.367   3.5276 19.35841 4.849263 
1 1 1  -10   36    5 o   77.036   2.3767   59.548   3.6618   59.548   3.6618  ?   ?    77.036   2.3767  ?   ?       ?      ? 
1 1 1  -10   36    6 o   82.423   2.3686   68.180   3.9045   68.180   3.9045  ?   ?    82.423   2.3686  ?   ?       ?      ? 
1 1 1  -10   36    7 o  115.406   2.7045  133.847   6.2423  133.847   6.2423  ?   ?   115.406   2.7045  ?   ?       ?      ? 
1 1 1  -10   36    8 o  134.449   2.8550  181.807   7.6769  181.807   7.6769  ?   ?   134.449   2.8550  ?   ?       ?      ? 
1 1 1  -10   36    9 o   91.506   2.4104   84.087   4.4114   84.087   4.4114  ?   ?    91.506   2.4104  ?   ?       ?      ? 
1 1 1  -10   36   10 o   15.945   4.7200   2.6235   1.6097   2.6235   1.6097  ?   ?    15.945   4.7200  ?   ?       ?      ? 
1 1 1  -10   36   11 o   30.505   3.2226   9.3850   1.9661   9.3850   1.9661  ?   ?    30.505   3.2226  ?   ?       ?      ? 
1 1 1  -10   36   12 o   43.193   2.0306   18.724   1.7541   18.724   1.7541  ?   ?    43.193   2.0306  ?   ?       ?      ? 
1 1 1  -10   36   13 o   31.686   1.8377   10.726   0.6846   8.2975   1.9139   12.079   1.0660   28.656   3.3394   34.717   1.5353 -6.060915 3.675407 
1 1 1  -10   36   14 o   18.894   2.1504   3.8965   0.4618   4.3745   0.7127   3.0167   1.3117   20.884   1.7063   16.903   3.9477 3.981012 4.300716 
1 1 1  -10   36   15 o   17.028   2.6888   3.0471   0.5717   3.2133   0.8724   2.7310   1.6589   17.866   2.4416   16.189   4.7913 1.676823 5.377542 
1 1 1  -10   36   16 o   31.987   1.7335   9.9436   0.7069   8.9794   1.0906   11.720   2.0091   29.909   1.8231   34.065   2.9489 -4.156052 3.466966 
1 1 1  -10   36   17 o   32.799   1.8017   10.930   0.7404   11.158   1.1643   10.534   2.0337   33.340   1.7461   32.258   3.1522 1.081905 3.603476 
1 1 1  -10   36   18 o   44.959   1.7192   20.214   0.9820   19.759   1.5421   21.012   2.7034   44.358   1.7383   45.561   2.9667 -1.203007 3.438496 
1 1 1  -10   36   19 o   12.313   2.4790   0.8817   0.6169   2.5835   0.8509  -3.6035   2.2426   15.988   2.6611   8.6386   4.1832 7.349692 4.957936 
1 1 1  -10   36   20 o   19.828   3.0452   4.4240   0.7422   5.1610   1.1274   3.0044   2.1719   22.596   2.4948   17.060   5.5560 5.536291 6.090393 
1 1 1  -10   36   21 o   24.538   3.2575   7.3848   0.8803   9.1607   1.3179   3.8123   2.6511   30.127   2.1872   18.949   6.1370 11.17752 6.515094 
1 1 1  -10   36   22 o   40.524   2.1432   17.640   1.0762   20.229   1.7633   13.584   2.7617   44.781   1.9688   36.267   3.8075 8.513939 4.286428 
1 1 1  -10   36   23 o   44.043   2.0889   19.329   1.0448   18.500   1.5022   21.224   3.4314   42.843   1.7532   45.244   3.7921 -2.401291 4.177772 
1 1 1  -10   36   24 o   16.224   3.6706   2.6112   0.8437   1.9814   1.2595   3.8891   2.5559   13.681   4.2008   18.767   6.0206 -5.086103 7.341268 
1 1 1  -10   36   25 f   30.162   2.5218   9.2562   0.9134   8.8351   1.3640   10.110   2.7648   29.479   2.3135   30.845   4.4817 -1.366451 5.043571 
1 1 1  -10   36   26 o   24.642   3.8197   5.8934   0.9834   4.7002   1.3148   9.4341   3.9014   21.334   3.0816   27.950   6.9902 -6.616858 7.639333 
1 1 1  -10   36   27 o   11.604   3.6367  -0.0426   0.9937   0.5376   1.3855  -1.5145   3.5144   10.317   4.2205   12.892   5.9236 -2.575017 7.273390 
1 1 1  -10   36   28 o   17.076   3.7576   3.1384   1.0613   4.2455   1.5391   0.6789   3.4191   19.596   4.0635   14.557   6.3220 5.038495 7.515247 
1 1 1  -10   36   29 f   10.296   3.4312  -1.4622   1.1115  -0.9462   1.6527  -2.5221   3.3946   8.8519   4.0652   11.741   5.5288 -2.888879 6.862430 
1 1 1  -10   36   30 o   15.536   4.0451   2.3458   1.1489   3.0536   1.6497   0.7219   3.7847   16.261   4.7670   14.812   6.5364 1.449406 8.090104 
1 1 1  -10   36   31 o   40.243   2.7344   17.897   1.3730   18.699   2.1934   16.555   3.6710   42.391   2.5871   38.095   4.8182 4.295914 5.468872 
1 1 1  -10   36   32 o   12.070   3.6962   0.2639   1.0829   1.3947   1.4715  -2.8877   4.1011   11.919   4.5065   12.222   5.8599 -0.3029928 7.392382 
1 1 1  -10   36   33 o   27.169   4.2152   9.7912   1.3126   10.402   1.8770   8.3712   4.3653   31.236   3.0045   23.101   7.8768 8.135504 8.430356 
1 1 1  -10   36   34 o   51.137   2.4493   27.707   1.5518   25.322   2.3593   32.290   4.5343   49.200   2.3976   53.074   4.2717 -3.873379 4.898572 
1 1 1  -10   37    1 o   89.970   2.5395   80.580   3.1875   94.492   7.2991   69.796   5.6586   96.730   3.7729   83.211   3.4002 13.51937 5.078984 
1 1 1  -10   37    2 o   27.707   3.3538   8.0932   1.1964   8.7521   2.0337   7.1516   2.9061   29.462   3.4513   25.951   5.7515 3.510977 6.707524 
1 1 1  -10   37    3 o   64.905   2.5709   42.262   2.3444   46.685   5.1364   38.547   4.3131   67.987   3.7775   61.823   3.4882 6.163799 5.141702 
1 1 1  -10   37    4 o   84.481   2.5627   71.721   3.0486   78.539   6.5679   65.814   5.6893   88.190   3.7238   80.772   3.5219 7.417870 5.125414 
1 1 1  -10   37    5 o   6.5168   3.0616  -1.1182   1.0291  -1.1182   1.0291  ?   ?    6.5168   3.0616  ?   ?       ?      ? 
1 1 1  -10   37    6 o   87.846   2.4742   77.513   4.3469   77.513   4.3469  ?   ?    87.846   2.4742  ?   ?       ?      ? 
1 1 1  -10   37    7 o   15.516   4.9934   2.3962   1.7572   2.3962   1.7572  ?   ?    15.516   4.9934  ?   ?       ?      ? 
1 1 1  -10   37    8 o   67.283   1.9519   45.407   2.6266   45.407   2.6266  ?   ?    67.283   1.9519  ?   ?       ?      ? 
1 1 1  -10   37    9 o   29.189   2.7416   8.5739   1.6005   8.5739   1.6005  ?   ?    29.189   2.7416  ?   ?       ?      ? 
1 1 1  -10   37   10 o   61.803   2.0504   38.339   2.5344   38.339   2.5344  ?   ?    61.803   2.0504  ?   ?       ?      ? 
1 1 1  -10   37   11 o   27.503   3.2783   7.6401   1.8033   7.6401   1.8033  ?   ?    27.503   3.2783  ?   ?       ?      ? 
1 1 1  -10   37   12 o   67.979   2.1759   46.430   2.9583   46.430   2.9583  ?   ?    67.979   2.1759  ?   ?       ?      ? 
1 1 1  -10   37   13 o   31.589   2.9564   10.073   1.8678   10.073   1.8678  ?   ?    31.589   2.9564  ?   ?       ?      ? 
1 1 1  -10   37   14 o   26.227   1.3411   6.6570   0.4517   5.9566   0.7004   7.9288   1.2718   24.377   1.4366   28.076   2.2649 -3.698673 2.682109 
1 1 1  -10   37   15 o   26.705   1.8061   7.3115   0.5824   7.5909   0.8940   6.7891   1.6712   27.509   1.6248   25.900   3.2262 1.609549 3.612251 
1 1 1  -10   37   16 o   57.208   1.4313   33.294   1.0497   34.499   1.6957   31.337   2.7556   58.656   1.4455   55.760   2.4709 2.896374 2.862694 
1 1 1  -10   37   17 o   30.885   1.8916   9.1948   0.6945   8.3620   1.0138   11.007   2.2057   28.854   1.7567   32.915   3.3505 -4.061543 3.783141 
1 1 1  -10   37   18 o   20.556   3.0203   4.1809   0.7699   3.3116   1.1674   5.8644   2.2610   17.757   3.4086   23.355   4.9869 -5.597721 6.040516 
1 1 1  -10   37   19 o   77.354   1.6702   58.442   1.5943   53.950   2.4023   67.304   4.7401   73.277   1.6392   81.431   2.9105 -8.154381 3.340339 
1 1 1  -10   37   20 o   64.989   1.7726   41.646   1.3761   39.454   2.0367   46.212   4.2424   62.650   1.6255   67.327   3.1506 -4.677227 3.545208 
1 1 1  -10   37   21 o   37.300   2.5636   15.725   1.0438   18.300   1.5852   10.761   3.0566   42.612   1.8600   31.988   4.7779 10.62413 5.127128 
1 1 1  -10   37   22 o   52.322   1.8574   25.473   1.1540   21.074   1.6527   35.654   3.8246   45.717   1.8076   58.926   3.2453 -13.20976 3.714711 
1 1 1  -10   37   23 o   67.752   1.8665   46.138   1.5459   44.645   2.3439   49.029   4.5404   66.527   1.7616   68.977   3.2912 -2.449883 3.733049 
1 1 1  -10   37   24 o   23.714   3.5010   6.4592   0.9713   7.1147   1.4438   5.1118   2.9676   26.372   2.7375   21.056   6.4446 5.315947 7.001902 
1 1 1  -10   37   25 o   48.248   2.0708   23.910   1.1983   23.823   1.8094   24.081   3.5482   48.524   1.8645   47.972   3.6982 0.5520172 4.141590 
1 1 1  -10   37   26 o   20.668   3.7642   5.0903   1.0710   6.3652   1.4899   1.8309   3.8093   24.807   3.0030   16.530   6.9036 8.276863 7.528482 
1 1 1  -10   37   27 o   11.830   3.5717   0.0838   1.0165   1.2104   1.4438  -2.5958   3.4345   11.803   4.4636   11.857   5.5771 -0.5447674E-01 7.143373 
1 1 1  -10   37   28 o   12.604   3.7677  -1.0306   1.0240  -3.3700   1.4715   4.3223   3.3669   6.2019   3.0808   19.005   6.8769 -12.80359 7.535406 
1 1 1  -10   37   29 o   16.572   4.3171   2.8645   1.1487   2.4054   1.6527   3.9107   3.7663   14.708   4.8467   18.436   7.1456 -3.728063 8.634220 
1 1 1  -10   37   30 o   21.741   3.9564   5.9931   1.2779   7.3605   1.9692   3.4652   3.6403   26.048   3.7799   17.434   6.9515 8.613857 7.912736 
1 1 1  -10   37   31 o   21.994   4.2619   6.1511   1.2786   6.3375   1.8278   5.7170   4.2547   24.032   3.8030   19.955   7.6284 4.076235 8.523800 
1 1 1  -10   37   32 o   23.252   4.1505   7.2787   1.3408   8.4787   1.9200   4.5005   4.4452   28.017   3.4265   18.487   7.5608 9.530436 8.301026 
1 1 1  -10   37   33 o   30.907   3.9851   11.054   1.3502   9.3665   1.9108   15.117   4.6019   29.401   3.2495   32.413   7.2777 -3.011702 7.970211 
1 1 1  -10   37   34 o   30.935   3.8777   12.371   1.3051   13.068   1.9415   10.942   3.9813   34.989   2.7744   26.880   7.2420 8.109177 7.755300 
1 1 1  -10   38    1 o   20.406   4.4161   3.9892   1.5126   1.4070   2.9215   6.7615   3.1365   15.674   6.2345   25.138   6.2560 -9.463548 8.832141 
1 1 1  -10   38    2 o   32.904   3.7258   11.506   1.6283   13.738   3.0597   8.9672   3.4806   36.819   4.1550   28.989   6.1856 7.830187 7.451560 
1 1 1  -10   38    3 o  114.494   2.5440  131.907   4.1047  147.069   8.7613  118.542   7.7230  120.649   3.6309  108.338   3.5643 12.31104 5.087995 
1 1 1  -10   38    4 f   60.500   2.5304   36.752   2.1530   42.197   4.6756   32.105   3.9905   64.621   3.6177   56.379   3.5390 8.241730 5.060849 
1 1 1  -10   38    5 o   22.290   3.0733   5.0074   1.3701   5.0074   1.3701  ?   ?    22.290   3.0733  ?   ?       ?      ? 
1 1 1  -10   38    6 o   39.049   2.6355   15.338   2.0582   15.338   2.0582  ?   ?    39.049   2.6355  ?   ?       ?      ? 
1 1 1  -10   38    7 o   79.344   2.2050   63.225   3.4990   63.225   3.4990  ?   ?    79.344   2.2050  ?   ?       ?      ? 
1 1 1  -10   38    8 o   75.694   1.8507   57.474   2.8017   57.474   2.8017  ?   ?    75.694   1.8507  ?   ?       ?      ? 
1 1 1  -10   38    9 o   48.897   2.5476   24.057   2.4914   24.057   2.4914  ?   ?    48.897   2.5476  ?   ?       ?      ? 
1 1 1  -10   38   10 f   24.353   3.3996   5.9996   1.6558   5.9996   1.6558  ?   ?    24.353   3.3996  ?   ?       ?      ? 
1 1 1  -10   38   11 f   77.296   1.9653   59.996   3.0382   59.996   3.0382  ?   ?    77.296   1.9653  ?   ?       ?      ? 
1 1 1  -10   38   12 o   50.400   2.4716   25.577   2.4914   25.577   2.4914  ?   ?    50.400   2.4716  ?   ?       ?      ? 
1 1 1  -10   38   13 o   43.924   2.7276   19.458   2.3962   19.458   2.3962  ?   ?    43.924   2.7276  ?   ?       ?      ? 
1 1 1  -10   38   14 o   33.931   1.1170   11.298   0.4962   10.476   0.7926   12.675   1.3271   32.336   1.2255   35.526   1.8678 -3.190128 2.233939 
1 1 1  -10   38   15 o   38.108   1.3360   14.514   0.6725   14.226   1.1028   14.964   1.7234   37.663   1.4641   38.552   2.2351 -0.8891487 2.671968 
1 1 1  -10   38   16 o   26.223   1.9076   7.0491   0.6336   7.3359   1.0138   6.5710   1.6896   27.016   1.8762   25.431   3.3220 1.585215 3.815205 
1 1 1  -10   38   17 o   36.845   1.7302   13.270   0.8016   12.184   1.2257   15.323   2.3163   34.819   1.7601   38.872   2.9794 -4.052261 3.460476 
1 1 1  -10   38   18 o   88.279   1.8604   78.809   2.0262   78.569   3.1212   79.251   5.7754   88.390   1.7656   88.169   3.2752 0.2207489 3.720743 
1 1 1  -10   38   19 o   32.447   2.1588   10.279   0.8408   9.3911   1.2380   12.159   2.6204   30.520   2.0282   34.374   3.8116 -3.854250 4.317675 
1 1 1  -10   38   20 o   21.183   3.0987   3.8303   0.7973   1.7357   1.1121   9.1361   2.8170   12.898   3.9446   29.467   4.7800 -16.56854 6.197393 
1 1 1  -10   38   21 o   27.323   2.7818   7.4825   0.9667   6.7154   1.4899   8.8996   2.7525   25.638   2.9056   29.008   4.7445 -3.369268 5.563521 
1 1 1  -10   38   22 o   64.108   2.0092   43.000   1.5403   45.146   2.3624   38.978   4.4267   66.898   1.7656   61.318   3.6097 5.580147 4.018364 
1 1 1  -10   38   23 o   22.727   3.6135   6.1870   0.9851   7.2683   1.4223   3.7509   3.2041   26.672   2.6663   18.783   6.7172 7.889254 7.227013 
1 1 1  -10   38   24 o   16.863   3.9641   2.5723   0.8524   1.6128   1.1520   5.3023   3.2778   12.471   4.0461   21.254   6.8180 -8.782651 7.928131 
1 1 1  -10   38   25 o   10.713   3.3614   0.1531   0.6988   0.0031   0.9277   0.6113   2.8324   7.7567   3.3294   13.669   5.8406 -5.912363 6.722898 
1 1 1  -10   38   26 o   9.5879   3.1567  -1.5633   1.0042  -0.3502   1.5421  -3.8277   2.8785   9.2957   4.1282   9.8802   4.7766 -0.5844955 6.313326 
1 1 1  -10   38   27 o   23.257   4.2073   6.4272   1.2029   6.6079   1.6804   5.9720   4.2332   25.042   3.3551   21.472   7.7167 3.569769 8.414557 
1 1 1  -10   38   28 o   47.019   2.5381   23.941   1.4141   25.015   2.1627   21.913   4.0858   49.445   2.1870   44.594   4.5810 4.850151 5.076281 
1 1 1  -10   38   29 o   18.747   4.5417   3.8465   1.0942   3.2287   1.4193   5.9259   4.7770   16.806   4.2241   20.689   8.0415 -3.883434 9.083426 
1 1 1  -10   38   30 o   24.035   4.5801   6.9599   1.2085   6.3928   1.5698   8.8566   5.2500   24.497   3.2040   23.572   8.5815 0.9254169 9.160157 
1 1 1  -10   38   31 o   26.885   4.3406   10.101   1.3863   11.314   1.9323   7.0195   4.9060   32.652   2.9589   21.117   8.1614 11.53545 8.681217 
1 1 1  -10   38   32 o   9.5618   3.3232  -1.8698   1.0112  -0.7588   1.3056  -5.6863   4.4851   7.7586   3.5830   11.365   5.5978 -3.606514 6.646327 
1 1 1  -10   38   33 o   20.529   4.7024   5.7885   1.4132   5.0780   2.0582   7.3451   4.5097   20.113   5.1058   20.946   7.8983 -0.8334255 9.404901 
1 1 1  -10   39    1 o   15.413   4.0138  -0.0205   1.4350  -4.2025   2.7095   4.6879   3.0505   9.6262   4.6504   21.200   6.5433 -11.57364 8.027537 
1 1 1  -10   39    2 o   17.958   4.2946   2.6272   1.4634   4.9121   2.5958  -0.3256   3.3546   21.479   5.8751   14.436   6.2656 7.043045 8.589216 
1 1 1  -10   39    3 o   35.338   3.6934   13.497   1.6933   17.879   3.2840   8.8320   3.4959   41.993   3.9101   28.682   6.2671 13.31067 7.386842 
1 1 1  -10   39    4 o   27.020   3.4108   7.3789   1.8432   7.3789   1.8432  ?   ?    27.020   3.4108  ?   ?       ?      ? 
1 1 1  -10   39    5 o   14.457   4.2417   2.1627   1.3056   2.1627   1.3056  ?   ?    14.457   4.2417  ?   ?       ?      ? 
1 1 1  -10   39    6 o   87.803   2.3564   77.507   4.1380   77.507   4.1380  ?   ?    87.803   2.3564  ?   ?       ?      ? 
1 1 1  -10   39    7 o   28.514   3.2051   8.2145   1.8278   8.2145   1.8278  ?   ?    28.514   3.2051  ?   ?       ?      ? 
1 1 1  -10   39    8 o   56.416   2.2761   32.001   2.5682   32.001   2.5682  ?   ?    56.416   2.2761  ?   ?       ?      ? 
1 1 1  -10   39    9 o   39.902   2.1788   16.005   1.7388   16.005   1.7388  ?   ?    39.902   2.1788  ?   ?       ?      ? 
1 1 1  -10   39   10 o   36.048   3.0551   13.133   2.2026   13.133   2.2026  ?   ?    36.048   3.0551  ?   ?       ?      ? 
1 1 1  -10   39   11 o   18.077   5.4673   3.4161   2.1443   3.4161   2.1443  ?   ?    18.077   5.4673  ?   ?       ?      ? 
1 1 1  -10   39   12 o   62.623   1.9279   39.392   2.4146   39.392   2.4146  ?   ?    62.623   1.9279  ?   ?       ?      ? 
1 1 1  -10   39   13 o   41.060   2.0949   16.957   1.7203   16.957   1.7203  ?   ?    41.060   2.0949  ?   ?       ?      ? 
1 1 1  -10   39   14 o   19.084   4.3734   3.8830   1.6343   3.8830   1.6343  ?   ?    19.084   4.3734  ?   ?       ?      ? 
1 1 1  -10   39   15 o   45.072   1.2059   20.456   0.7061   20.628   1.1459   20.180   1.8401   45.364   1.2630   44.780   2.0546 0.5841713 2.411757 
1 1 1  -10   39   16 o   9.1388   2.6758   0.1858   0.5368   0.6420   0.7987  -0.7496   1.6374   8.9907   3.3372   9.2870   4.1836 -0.2962456 5.351553 
1 1 1  -10   39   17 f   15.568   3.0938   2.4521   0.6309   2.2518   0.9339   2.8692   1.9446   14.579   3.2820   16.556   5.2454 -1.977085 6.187557 
1 1 1  -10   39   18 o   33.501   2.2659   12.373   0.8688   14.285   1.3486   8.9119   2.4422   37.670   1.7900   29.331   4.1633 8.339598 4.531765 
1 1 1  -10   39   19 o   18.750   3.0211   3.9450   0.6888   4.4851   1.0107   2.7894   2.1627   21.038   2.4020   16.462   5.5442 4.576298 6.042179 
1 1 1  -10   39   20 o   40.332   2.0568   16.924   0.9929   17.578   1.5176   15.686   2.8723   41.746   1.8176   38.918   3.6902 2.828037 4.113559 
1 1 1  -10   39   21 o   25.497   3.2902   7.8844   0.8995   9.3696   1.3332   4.8046   2.7648   30.405   2.1925   20.589   6.2044 9.816076 6.580444 
1 1 1  -10   39   22 o   30.423   3.0529   10.300   1.0192   11.108   1.5360   8.7060   3.0290   33.057   2.3232   27.788   5.6466 5.269377 6.105843 
1 1 1  -10   39   23 o   36.798   2.2961   12.893   0.9763   10.979   1.3824   17.495   3.3239   32.892   2.1014   40.703   4.0831 -7.811134 4.592125 
1 1 1  -10   39   24 f   10.671   3.2993  -0.5410   0.7722  -1.6497   1.1059   2.0244   2.5590   6.1693   2.9786   15.173   5.8881 -9.003650 6.598602 
1 1 1  -10   39   25 o   20.723   3.7888   5.1148   1.1197   6.2915   1.6466   2.6143   3.4990   24.506   3.3596   16.941   6.7922 7.564482 7.577698 
1 1 1  -10   39   26 o   22.559   3.2088   6.8225   1.1136   10.709   1.6865  -0.7311   3.2778   32.211   2.6179   12.907   5.8594 19.30397 6.417677 
1 1 1  -10   39   27 o   32.383   3.2166   11.407   1.1217   11.096   1.6189   12.110   3.6526   32.840   2.4649   31.925   5.9423 0.9146309 6.433248 
1 1 1  -10   39   28 o   16.066   3.7786   2.4228   1.1141   3.9322   1.4991  -1.9446   4.3377   18.640   4.1307   13.493   6.3285 5.147432 7.557298 
1 1 1  -10   39   29 o   28.282   3.4221   7.7509   1.1234   4.8200   1.5575   15.335   4.0305   20.746   3.8972   35.819   5.6262 -15.07279 6.844158 
1 1 1  -10   39   30 o   29.284   3.9959   10.369   1.2117   10.030   1.6927   11.222   4.2639   30.843   2.7440   27.725   7.5060 3.118706 7.991810 
1 1 1  -10   39   31 o   15.299   4.2388   2.3963   0.9875   1.9599   1.2810   3.8646   4.3100   13.113   4.2670   17.485   7.3254 -4.372391 8.477560 
1 1 1  -10   39   32 o   20.357   4.3473   5.4644   1.2235   5.3944   1.6712   5.6555   4.5681   21.639   4.0120   19.074   7.7137 2.565151 8.694627 
1 1 1  -10   40    1 o   57.092   2.4600   33.081   1.9793   35.273   3.8891   30.809   4.0305   59.059   3.2926   55.125   3.6558 3.934586 4.919929 
1 1 1  -10   40    2 o   12.947   4.0581  -0.8573   1.4776  -0.6420   2.9583  -1.0721   2.9522   13.176   5.8004   12.718   5.6768 0.4582863 8.116115 
1 1 1  -10   40    3 o   32.323   3.6311   10.739   1.6595   10.669   3.3485   10.807   3.2901   32.208   5.1981   32.438   5.0714 -0.2296219 7.262204 
1 1 1  -10   40    4 o   47.121   2.4937   22.352   2.3501   22.352   2.3501  ?   ?    47.121   2.4937  ?   ?       ?      ? 
1 1 1  -10   40    5 o   49.288   2.0693   24.407   2.0398   24.407   2.0398  ?   ?    49.288   2.0693  ?   ?       ?      ? 
1 1 1  -10   40    6 o   25.699   3.7057   6.7062   1.9046   6.7062   1.9046  ?   ?    25.699   3.7057  ?   ?       ?      ? 
1 1 1  -10   40    7 o   63.466   1.8176   40.431   2.3071   40.431   2.3071  ?   ?    63.466   1.8176  ?   ?       ?      ? 
1 1 1  -10   40    8 o   28.745   3.5267   8.3804   2.0275   8.3804   2.0275  ?   ?    28.745   3.5267  ?   ?       ?      ? 
1 1 1  -10   40    9 o   34.745   2.4049   12.153   1.6712   12.153   1.6712  ?   ?    34.745   2.4049  ?   ?       ?      ? 
1 1 1  -10   40   10 o   30.692   3.4031   9.5539   2.0890   9.5539   2.0890  ?   ?    30.692   3.4031  ?   ?       ?      ? 
1 1 1  -10   40   11 o   35.755   3.0544   12.942   2.1842   12.942   2.1842  ?   ?    35.755   3.0544  ?   ?       ?      ? 
1 1 1  -10   40   12 o   30.440   3.4918   9.4249   2.1258   9.4249   2.1258  ?   ?    30.440   3.4918  ?   ?       ?      ? 
1 1 1  -10   40   13 o   29.256   3.5807   8.7214   2.0951   8.7214   2.0951  ?   ?    29.256   3.5807  ?   ?       ?      ? 
1 1 1  -10   40   14 f   21.267   4.5799   4.8445   1.8924   4.8445   1.8924  ?   ?    21.267   4.5799  ?   ?       ?      ? 
1 1 1  -10   40   15 o   26.183   1.3576   6.6015   0.4506   5.8307   0.6881   8.0640   1.3056   24.103   1.4275   28.263   2.3098 -4.159740 2.715276 
1 1 1  -10   40   16 o   9.2161   2.7409   0.2542   0.5184   0.2365   0.7619   0.2918   1.6220   7.6916   3.1353   10.741   4.4965 -3.049103 5.481716 
1 1 1  -10   40   17 o   29.180   1.9401   8.8539   0.6883   9.3266   1.0691   7.9995   1.9323   30.438   1.7561   27.922   3.4601 2.515429 3.880284 
1 1 1  -10   40   18 o   18.883   3.1492   3.5722   0.7203   2.9491   1.0537   4.9183   2.2764   16.694   3.2725   21.072   5.3816 -4.377445 6.298494 
1 1 1  -10   40   19 o   12.510   3.1841   1.2417   0.7451   1.9630   1.1489  -0.0891   2.1197   13.580   3.9774   11.441   4.9733 2.138903 6.368201 
1 1 1  -10   40   20 o   25.593   2.8736   6.8874   0.8128   6.7676   1.1858   7.1485   2.5835   25.823   2.2960   25.364   5.2686 0.4593487 5.747176 
1 1 1  -10   40   21 o   10.328   3.3989  -1.2247   1.0323  -0.5745   1.5176  -2.6081   3.2287   9.0018   4.0427   11.654   5.4650 -2.652114 6.797802 
1 1 1  -10   40   22 o   65.553   1.9904   43.638   1.5133   42.768   2.2211   45.496   4.7493   65.079   1.7064   66.027   3.5965 -0.9483719 3.980765 
1 1 1  -10   40   23 o   36.838   2.6530   14.263   1.0988   14.257   1.5974   14.276   3.5205   37.444   2.1331   36.232   4.8583 1.212112 5.305905 
1 1 1  -10   40   24 o   25.093   3.8286   6.7181   1.0582   5.9904   1.4746   8.5678   3.7478   24.004   3.0715   26.182   7.0141 -2.178005 7.657166 
1 1 1  -10   40   25 o   29.543   3.4483   9.2006   1.0931   8.2606   1.5391   11.505   3.7724   28.260   2.7230   30.826   6.3362 -2.566082 6.896577 
1 1 1  -10   40   26 o   16.147   3.8425   2.7275   0.9659   3.1181   1.3486   1.7418   3.4038   16.704   4.0688   15.591   6.5196 1.112834 7.685038 
1 1 1  -10   40   27 o   9.9443   3.1491  -0.6803   0.8292   0.6420   1.1028  -4.6879   3.3423   9.6416   3.8319   10.247   4.9983 -0.6054449 6.298144 
1 1 1  -10   40   28 o   34.455   3.3465   13.630   1.2036   13.876   1.7418   13.081   3.8953   36.627   2.3778   32.282   6.2565 4.345200 6.693100 
1 1 1  -10   40   29 o   12.458   3.6882   0.6415   1.0419   1.7172   1.4131  -2.3777   3.9659   12.600   4.4654   12.317   5.8711 0.2826843 7.376304 
1 1 1  -10   40   30 o   19.574   3.6416   4.8579   1.1407   6.4881   1.6404   1.1366   3.7448   24.528   3.3440   14.619   6.4701 9.908911 7.283200 
1 1 1  -10   40   31 o   15.665   3.9958   2.7345   1.1342   3.4130   1.5729   0.9800   4.0673   16.820   4.5610   14.511   6.5621 2.309128 7.991530 
1 1 1  -10   40   32 o   18.566   4.4189   4.4127   1.1378   3.5604   1.5606   6.7062   4.1994   17.078   4.5039   20.054   7.6041 -2.975780 8.837820 
1 1 1  -10   41    1 o   30.787   4.1162   10.111   1.7332   11.320   3.2932   8.7675   3.6587   33.182   4.9623   28.391   6.5687 4.790787 8.232386 
1 1 1  -10   41    2 o   36.971   3.6133   14.798   1.7279   19.086   3.2993   10.082   3.6280   43.331   3.8072   30.611   6.1424 12.71921 7.226584 
1 1 1  -10   41    3 o   13.698   4.1829  -0.7104   1.5607   1.2319   2.9184  -2.9430   3.3546   15.311   6.1764   12.084   5.6426 3.227662 8.365799 
1 1 1  -10   41    4 o   50.183   2.2650   25.332   2.2733   25.332   2.2733  ?   ?    50.183   2.2650  ?   ?       ?      ? 
1 1 1  -10   41    5 o   69.320   2.1538   48.310   2.9860   48.310   2.9860  ?   ?    69.320   2.1538  ?   ?       ?      ? 
1 1 1  -10   41    6 o   58.893   2.0448   34.855   2.4084   34.855   2.4084  ?   ?    58.893   2.0448  ?   ?       ?      ? 
1 1 1  -10   41    7 o   42.151   2.3212   17.885   1.9569   17.885   1.9569  ?   ?    42.151   2.3212  ?   ?       ?      ? 
1 1 1  -10   41    8 o   31.936   3.4965   10.362   2.2333   10.362   2.2333  ?   ?    31.936   3.4965  ?   ?       ?      ? 
1 1 1  -10   41    9 o   35.771   2.7352   12.927   1.9569   12.927   1.9569  ?   ?    35.771   2.7352  ?   ?       ?      ? 
1 1 1  -10   41   10 o   30.645   2.7467   9.4925   1.6835   9.4925   1.6835  ?   ?    30.645   2.7467  ?   ?       ?      ? 
1 1 1  -10   41   11 o   34.359   3.0221   11.965   2.0767   11.965   2.0767  ?   ?    34.359   3.0221  ?   ?       ?      ? 
1 1 1  -10   41   12 f   13.162   5.0091   1.3210   1.8278   1.3210   1.8278  ?   ?    13.162   5.0091  ?   ?       ?      ? 
1 1 1  -10   41   13 o   45.403   2.8248   20.902   2.5651   20.902   2.5651  ?   ?    45.403   2.8248  ?   ?       ?      ? 
1 1 1  -10   41   14 o   46.152   2.6459   21.581   2.4422   21.581   2.4422  ?   ?    46.152   2.6459  ?   ?       ?      ? 
1 1 1  -10   41   15 o   13.704   4.9000   1.7295   1.7050   1.7295   1.7050  ?   ?    13.704   4.9000  ?   ?       ?      ? 
1 1 1  -10   41   16 o   24.861   1.9089   6.1083   0.5744   5.7416   0.8571   6.8536   1.7418   23.874   1.7950   25.848   3.3694 -1.973391 3.817724 
1 1 1  -10   41   17 o   27.581   1.9959   7.5464   0.6785   7.0656   1.0260   8.4849   2.0029   26.459   1.9389   28.702   3.4892 -2.243088 3.991715 
1 1 1  -10   41   18 o   15.213   2.8758   2.4469   0.7008   3.5359   1.0967   0.5192   1.9415   18.580   2.9512   11.846   4.9368 6.734515 5.751647 
1 1 1  -10   41   19 o   9.6219   3.0643  -0.3993   0.7591  -0.1690   1.1336  -0.8663   2.2979   8.2787   3.6177   10.965   4.9469 -2.686538 6.128624 
1 1 1  -10   41   20 o   23.379   3.3050   5.8993   0.9172   5.8214   1.3763   6.0549   2.7494   23.817   2.8892   22.940   5.9453 0.8773556 6.610097 
1 1 1  -10   41   21 o   39.098   2.1219   15.280   0.9794   14.371   1.4377   17.222   3.0720   37.676   1.9080   40.520   3.7907 -2.844162 4.243762 
1 1 1  -10   41   22 o   18.820   3.5407   4.0109   0.8119   4.5558   1.0783   2.3501   3.2870   21.088   2.5565   16.552   6.6038 4.536598 7.081398 
1 1 1  -10   41   23 o   17.718   3.7805   3.4905   1.0949   4.6541   1.6558   1.2196   3.2317   20.520   4.1797   14.917   6.3006 5.602592 7.560946 
1 1 1  -10   41   24 o   22.810   3.7700   6.3181   1.0023   6.9796   1.4008   4.6541   3.5236   25.987   2.6953   19.634   7.0419 6.352818 7.540043 
1 1 1  -10   41   25 o   12.300   3.4691   0.5204   0.9659   1.8924   1.3793  -2.6849   3.2225   13.303   4.4277   11.297   5.3419 2.006724 6.938287 
1 1 1  -10   41   26 o   14.013   3.4411   0.9606   1.0306   3.1734   1.3701  -5.7569   4.1595   16.748   4.1146   11.278   5.5167 5.469581 6.882118 
1 1 1  -10   41   27 o   16.034   4.0945   1.3492   1.1694  -1.6005   1.7050   7.7906   3.7233   8.2465   3.8935   23.822   7.2043 -15.57528 8.189080 
1 1 1  -10   41   28 o   13.752   3.7723   1.4711   1.1159   2.6573   1.6466  -1.0230   3.4621   15.017   4.8338   12.487   5.7926 2.530316 7.544508 
1 1 1  -10   41   29 o   14.055   3.9845   1.3217   1.2708   2.6849   1.8340  -1.7541   4.1380   15.104   5.1055   13.007   6.1188 2.097426 7.969060 
1 1 1  -10   41   30 o   18.892   3.0994   3.3831   1.3031   8.1592   1.8463  -8.0763   4.4298   27.361   3.3739   10.422   5.2003 16.93932 6.198856 
1 1 1  -10   41   31 o   12.347   3.9425  -0.0107   1.3374   1.1735   1.8309  -3.2195   4.9613   11.863   4.8523   12.832   6.2151 -0.9683495 7.884927 
1 1 1  -10   42    1 f   24.321   3.8941   5.1737   1.7927   13.412   3.7140  -2.5129   3.4652   36.007   5.1573   12.635   5.8359 23.37238 7.788150 
1 1 1  -10   42    2 o   43.311   3.1730   19.327   1.9178   20.186   3.5697   18.331   4.1441   44.465   4.0140   42.157   4.9151 2.308418 6.345899 
1 1 1  -10   42    3 o   16.684   5.1846   2.8846   1.9108   2.8846   1.9108  ?   ?    16.684   5.1846  ?   ?       ?      ? 
1 1 1  -10   42    4 o   22.871   4.5333   5.5480   1.9999   5.5480   1.9999  ?   ?    22.871   4.5333  ?   ?       ?      ? 
1 1 1  -10   42    5 o   24.655   4.4353   6.4205   2.1074   6.4205   2.1074  ?   ?    24.655   4.4353  ?   ?       ?      ? 
1 1 1  -10   42    6 o   38.573   3.1140   15.080   2.4023   15.080   2.4023  ?   ?    38.573   3.1140  ?   ?       ?      ? 
1 1 1  -10   42    7 o   17.157   4.4554   3.1396   1.5421   3.1396   1.5421  ?   ?    17.157   4.4554  ?   ?       ?      ? 
1 1 1  -10   42    8 o   63.115   2.4726   40.194   3.1212   40.194   3.1212  ?   ?    63.115   2.4726  ?   ?       ?      ? 
1 1 1  -10   42    9 o   32.448   3.4272   10.718   2.2241   10.718   2.2241  ?   ?    32.448   3.4272  ?   ?       ?      ? 
1 1 1  -10   42   10 o   49.020   2.2341   24.226   2.1903   24.226   2.1903  ?   ?    49.020   2.2341  ?   ?       ?      ? 
1 1 1  -10   42   11 o   28.401   3.0882   8.2022   1.7541   8.2022   1.7541  ?   ?    28.401   3.0882  ?   ?       ?      ? 
1 1 1  -10   42   12 f   10.302   4.3567   0.1567   1.5483   0.1567   1.5483  ?   ?    10.302   4.3567  ?   ?       ?      ? 
1 1 1  -10   42   13 o   46.784   2.2293   22.106   2.0859   22.106   2.0859  ?   ?    46.784   2.2293  ?   ?       ?      ? 
1 1 1  -10   42   14 o   14.362   5.0643   1.9722   1.8155   1.9722   1.8155  ?   ?    14.362   5.0643  ?   ?       ?      ? 
1 1 1  -10   42   15 o   24.273   4.9491   6.4266   2.3194   6.4266   2.3194  ?   ?    24.273   4.9491  ?   ?       ?      ? 
1 1 1  -10   42   16 o   19.580   1.9606   3.8723   0.4303   3.7048   0.6267   4.2394   1.3732   19.181   1.6337   19.980   3.5647 -0.7992840 3.921190 
1 1 1  -10   42   17 f   31.728   1.8843   10.330   0.7350   10.482   1.1366   10.052   2.0797   32.235   1.7631   31.221   3.3307 1.013689 3.768510 
1 1 1  -10   42   18 o   25.131   2.5289   6.2509   0.7754   5.5910   1.1520   7.6093   2.3716   23.438   2.4576   26.824   4.4206 -3.386406 5.057768 
1 1 1  -10   42   19 o   12.932   3.4436   1.3873   0.7712   1.0353   1.1796   2.0521   2.2272   10.963   4.0584   14.901   5.5644 -3.937974 6.887107 
1 1 1  -10   42   20 o   34.250   2.5758   12.423   0.9777   12.697   1.4193   11.818   3.1427   35.387   2.0053   33.113   4.7453 2.274204 5.151669 
1 1 1  -10   42   21 o   23.721   3.3986   7.6988   0.9111   9.9072   1.2780   2.2149   3.1734   31.228   2.0461   16.214   6.4819 15.01433 6.797153 
1 1 1  -10   42   22 o   17.742   3.8554   3.5071   1.0580   4.2271   1.5514   1.9630   3.3270   19.558   4.0977   15.926   6.5319 3.631859 7.710869 
1 1 1  -10   42   23 o   12.002   3.6217   0.6409   0.8662   0.8417   1.1796   0.0860   3.2594   10.363   4.0027   13.642   6.0371 -3.278720 7.243446 
1 1 1  -10   42   24 o   18.778   3.7989   2.3909   1.0017  -0.5714   1.3670   10.512   3.7478   8.3863   3.7978   29.170   6.5804 -20.78395 7.597721 
1 1 1  -10   42   25 o   19.105   3.6211   4.1101   1.2384   6.5157   1.7818  -1.3732   4.0612   24.671   3.6110   13.538   6.2778 11.13250 7.242246 
1 1 1  -10   42   26 o   17.731   4.3593   3.5755   1.1429   3.2870   1.5790   4.3315   4.1380   16.799   4.5764   18.662   7.4208 -1.862932 8.718522 
1 1 1  -10   42   27 o   11.682   3.7104   0.0620   1.1027   0.5560   1.5729  -1.0967   3.6895   10.543   4.4215   12.821   5.9598 -2.277721 7.420847 
1 1 1  -10   42   28 o   10.098   3.4746  -2.3878   1.2670  -2.3992   1.9108  -2.3654   3.7601   8.1275   3.9218   12.069   5.7369 -3.941626 6.949285 
1 1 1  -10   42   29 o   15.896   4.3715   3.0030   1.3225   2.7924   2.0337   3.3946   3.7816   15.157   5.3584   16.635   6.9085 -1.477657 8.742965 
1 1 1  -10   42   30 o   11.149   3.8512  -1.5964   1.2848  -2.4914   1.7848   0.7035   4.5865   7.6193   3.7021   14.679   6.7543 -7.060052 7.702299 
1 1 1  -10   43    1 o   20.057   4.6899   3.1900   1.7288  -0.4147   3.0628   7.8612   3.9690   13.551   5.9340   26.564   7.2642 -13.01259 9.379814 
1 1 1  -10   43    2 o   36.199   3.6900   13.611   1.8851   13.096   3.6004   14.177   3.9567   35.521   5.0680   36.877   5.3647 -1.356277 7.380027 
1 1 1  -10   43    3 o   17.979   4.8814   3.4591   1.8002   3.4591   1.8002  ?   ?    17.979   4.8814  ?   ?       ?      ? 
1 1 1  -10   43    4 o   30.326   3.0998   9.3297   1.8801   9.3297   1.8801  ?   ?    30.326   3.0998  ?   ?       ?      ? 
1 1 1  -10   43    5 o   49.957   2.4843   25.193   2.4822   25.193   2.4822  ?   ?    49.957   2.4843  ?   ?       ?      ? 
1 1 1  -10   43    6 o   16.389   5.4808   2.6941   2.1135   2.6941   2.1135  ?   ?    16.389   5.4808  ?   ?       ?      ? 
1 1 1  -10   43    7 o   54.758   2.0561   30.195   2.2518   30.195   2.2518  ?   ?    54.758   2.0561  ?   ?       ?      ? 
1 1 1  -10   43    8 f   9.4156   4.3404  -1.3885   1.9046  -1.3885   1.9046  ?   ?    9.4156   4.3404  ?   ?       ?      ? 
1 1 1  -10   43    9 o   12.823   5.2188   0.8018   2.1074   0.8018   2.1074  ?   ?    12.823   5.2188  ?   ?       ?      ? 
1 1 1  -10   43   10 f   24.950   4.9281   6.7123   2.3716   6.7123   2.3716  ?   ?    24.950   4.9281  ?   ?       ?      ? 
1 1 1  -10   43   11 o   16.649   5.3911   2.8938   2.0459   2.8938   2.0459  ?   ?    16.649   5.3911  ?   ?       ?      ? 
1 1 1  -10   43   12 o   21.621   4.5290   5.0534   1.8954   5.0534   1.8954  ?   ?    21.621   4.5290  ?   ?       ?      ? 
1 1 1  -10   43   13 o   31.083   3.5135   9.9410   2.1842   9.9410   2.1842  ?   ?    31.083   3.5135  ?   ?       ?      ? 
1 1 1  -10   43   14 o   48.656   2.7307   24.124   2.6573   24.124   2.6573  ?   ?    48.656   2.7307  ?   ?       ?      ? 
1 1 1  -10   43   15 o   9.7326   4.4052  -0.8202   1.8371  -0.8202   1.8371  ?   ?    9.7326   4.4052  ?   ?       ?      ? 
1 1 1  -10   43   16 o   47.092   2.7659   22.659   2.6051   22.659   2.6051  ?   ?    47.092   2.7659  ?   ?       ?      ? 
1 1 1  -10   43   17 o   41.140   1.4869   16.708   0.7708   15.563   1.1858   18.834   2.2026   39.313   1.5082   42.968   2.5631 -3.655132 2.973890 
1 1 1  -10   43   18 o   15.837   3.2720   2.5840   0.6932   2.2026   1.0322   3.3638   2.1105   14.265   3.6124   17.408   5.4566 -3.143257 6.544000 
1 1 1  -10   43   19 o   18.424   3.1544   3.9909   0.7532   4.8783   1.0813   1.9538   2.4822   21.852   2.4743   14.997   5.8033 6.854657 6.308785 
1 1 1  -10   43   20 o   25.336   3.0758   7.1463   0.8837   7.4742   1.3302   6.4973   2.6327   27.021   2.4614   23.650   5.6377 3.370756 6.151543 
1 1 1  -10   43   21 o   12.215   3.7161   0.5910   0.8968   0.2734   1.2472   1.4039   3.1918   9.3802   3.9357   15.050   6.3046 -5.670191 7.432220 
1 1 1  -10   43   22 o   23.819   3.5036   7.3915   0.9663   9.0839   1.4008   3.6280   3.1150   29.753   2.3541   17.885   6.6000 11.86814 7.007296 
1 1 1  -10   43   23 o   22.747   3.9492   5.6552   1.1194   4.3868   1.6650   8.2575   3.4161   19.757   4.3321   25.736   6.6043 -5.979187 7.898341 
1 1 1  -10   43   24 f   11.601   3.6738  -0.3628   1.1508   0.6451   1.6681  -2.6051   3.7110   11.059   4.5903   12.142   5.7373 -1.083143 7.347643 
1 1 1  -10   43   25 o   10.906   3.5227  -0.4099   1.0567  -0.4577   1.6159  -0.3195   3.0536   9.2283   4.1566   12.584   5.6885 -3.355305 7.045303 
1 1 1  -10   43   26 o   11.003   3.5682  -0.3629   1.0591   0.1198   1.5114  -1.4930   3.5389   9.6911   4.2059   12.315   5.7652 -2.623431 7.136366 
1 1 1  -10   43   27 o   14.355   4.3377   1.5108   1.0428   0.5222   1.3578   4.7831   4.4943   9.9529   4.1370   18.756   7.6254 -8.803497 8.675328 
1 1 1  -10   43   28 o   14.437   4.0539   2.0491   1.1672   2.4576   1.6712   1.1028   3.8707   14.399   4.8736   14.474   6.4795 -0.7511330E-01 8.107790 
1 1 1  -10   43   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   44    1 o   32.212   4.3886   11.272   1.9088   11.391   3.3884   11.118   4.3715   32.994   5.1350   31.430   7.1183 1.563065 8.777147 
1 1 1  -10   44    2 o   27.212   4.8642   8.2987   1.8798   7.0902   3.6465   9.5846   3.8799   25.140   6.9986   29.284   6.7573 -4.143835 9.728345 
1 1 1  -10   44    3 o   39.951   3.0142   16.220   2.4084   16.220   2.4084  ?   ?    39.951   3.0142  ?   ?       ?      ? 
1 1 1  -10   44    4 o   24.979   3.2036   6.3560   1.6005   6.3560   1.6005  ?   ?    24.979   3.2036  ?   ?       ?      ? 
1 1 1  -10   44    5 o   24.777   4.4382   6.5372   2.1197   6.5372   2.1197  ?   ?    24.777   4.4382  ?   ?       ?      ? 
1 1 1  -10   44    6 o   11.750   4.4911   1.0291   1.4746   1.0291   1.4746  ?   ?    11.750   4.4911  ?   ?       ?      ? 
1 1 1  -10   44    7 o   25.951   3.7111   6.9151   1.9261   6.9151   1.9261  ?   ?    25.951   3.7111  ?   ?       ?      ? 
1 1 1  -10   44    8 o   37.714   2.9324   14.472   2.2118   14.472   2.2118  ?   ?    37.714   2.9324  ?   ?       ?      ? 
1 1 1  -10   44    9 f   18.147   5.7221   3.5359   2.3163   3.5359   2.3163  ?   ?    18.147   5.7221  ?   ?       ?      ? 
1 1 1  -10   44   10 o   14.060   5.3788   1.5759   2.1166   1.5759   2.1166  ?   ?    14.060   5.3788  ?   ?       ?      ? 
1 1 1  -10   44   11 o   20.447   5.6519   4.6449   2.3869   4.6449   2.3869  ?   ?    20.447   5.6519  ?   ?       ?      ? 
1 1 1  -10   44   12 o   30.881   3.9095   9.9103   2.4146   9.9103   2.4146  ?   ?    30.881   3.9095  ?   ?       ?      ? 
1 1 1  -10   44   13 o   72.176   2.6368   53.099   3.8062   53.099   3.8062  ?   ?    72.176   2.6368  ?   ?       ?      ? 
1 1 1  -10   44   14 o   15.831   5.6411   2.4852   2.2579   2.4852   2.2579  ?   ?    15.831   5.6411  ?   ?       ?      ? 
1 1 1  -10   44   15 o   38.711   3.0116   15.391   2.3316   15.391   2.3316  ?   ?    38.711   3.0116  ?   ?       ?      ? 
1 1 1  -10   44   16 o   31.632   3.8263   10.476   2.4207   10.476   2.4207  ?   ?    31.632   3.8263  ?   ?       ?      ? 
1 1 1  -10   44   17 o   33.895   2.1369   11.698   0.9800   12.746   2.4207   10.985   1.6466   34.995   3.4587   32.794   2.5105 2.201103 4.273745 
1 1 1  -10   44   18 o   16.596   2.8088   3.1935   0.6013   3.8891   0.8755   1.6681   1.9200   19.542   2.2401   13.650   5.1517 5.892076 5.617624 
1 1 1  -10   44   19 o   14.672   3.2895   2.2596   0.7557   2.7034   1.1366   1.3793   2.2548   15.724   3.6764   13.619   5.4558 2.104645 6.578918 
1 1 1  -10   44   20 o   25.544   3.2302   7.3734   0.9263   7.6923   1.3793   6.7215   2.8201   27.358   2.5208   23.730   5.9482 3.628752 6.460318 
1 1 1  -10   44   21 o   24.042   3.4079   6.1524   0.8922   5.5726   1.2503   7.5971   3.1150   23.206   2.6939   24.878   6.2608 -1.671846 6.815827 
1 1 1  -10   44   22 o   20.721   3.6497   5.2108   0.9929   6.1225   1.4193   3.0874   3.3055   24.255   2.9257   17.186   6.6874 7.068806 7.299364 
1 1 1  -10   44   23 o   21.090   3.8688   5.4046   1.1078   6.0088   1.6251   4.1103   3.4806   23.759   3.4199   18.422   6.9407 5.337841 7.737519 
1 1 1  -10   44   24 o   25.541   3.7397   6.4964   0.9791   4.8630   1.2995   11.489   3.9721   21.470   3.0262   29.612   6.8397 -8.141762 7.479323 
1 1 1  -10   44   25 o   14.188   4.0871   1.4289   0.9823   0.1260   1.3425   4.9828   3.6618   9.2266   3.9835   19.149   7.1380 -9.922135 8.174278 
1 1 1  -10   44   26 o   16.885   4.2968   3.2282   1.1283   3.2594   1.4991   3.1334   4.5619   16.650   4.4250   17.120   7.3668 -0.4698200 8.593614 
1 1 1  -10   44   27 o   15.422   4.5584   2.2163   1.1817   0.8940   1.5729   6.2116   4.7524   11.029   4.5019   19.816   7.9278 -8.787064 9.116881 
1 1 1  -10   44   28 o   13.845   3.9946   1.5965   1.2064   2.3439   1.7234  -0.1475   4.0212   14.100   4.9378   13.589   6.2804 0.5108080 7.989106 
1 1 1  -10   45    1 o   23.300   5.1795   5.9999   1.8426   5.7078   3.0689   6.4389   4.6111   22.594   6.4631   24.005   8.0955 -1.410561 10.35897 
1 1 1  -10   45    2 o   50.910   2.5826   26.275   2.6296   26.275   2.6296  ?   ?    50.910   2.5826  ?   ?       ?      ? 
1 1 1  -10   45    3 o   20.457   4.3770   4.5066   1.7388   4.5066   1.7388  ?   ?    20.457   4.3770  ?   ?       ?      ? 
1 1 1  -10   45    4 o   32.494   3.7296   10.872   2.4238   10.872   2.4238  ?   ?    32.494   3.7296  ?   ?       ?      ? 
1 1 1  -10   45    5 o   34.133   3.2805   11.925   2.2395   11.925   2.2395  ?   ?    34.133   3.2805  ?   ?       ?      ? 
1 1 1  -10   45    6 o   39.761   2.5574   16.042   2.0337   16.042   2.0337  ?   ?    39.761   2.5574  ?   ?       ?      ? 
1 1 1  -10   45    7 o   29.206   3.9181   8.8320   2.2886   8.8320   2.2886  ?   ?    29.206   3.9181  ?   ?       ?      ? 
1 1 1  -10   45    8 o   22.664   5.2953   5.6740   2.3593   5.6740   2.3593  ?   ?    22.664   5.2953  ?   ?       ?      ? 
1 1 1  -10   45    9 o   9.4913   4.2778  -0.7281   1.7142  -0.7281   1.7142  ?   ?    9.4913   4.2778  ?   ?       ?      ? 
1 1 1  -10   45   10 o   15.273   5.5795   2.1934   2.2211   2.1934   2.2211  ?   ?    15.273   5.5795  ?   ?       ?      ? 
1 1 1  -10   45   11 o   7.1843   3.5074  -2.9460   1.6589  -2.9460   1.6589  ?   ?    7.1843   3.5074  ?   ?       ?      ? 
1 1 1  -10   45   12 o   22.015   5.2907   5.4190   2.3040   5.4190   2.3040  ?   ?    22.015   5.2907  ?   ?       ?      ? 
1 1 1  -10   45   13 o   29.238   3.9716   8.9487   2.3224   8.9487   2.3224  ?   ?    29.238   3.9716  ?   ?       ?      ? 
1 1 1  -10   45   14 o   11.715   4.8775   0.5468   1.8924   0.5468   1.8924  ?   ?    11.715   4.8775  ?   ?       ?      ? 
1 1 1  -10   45   15 o   25.530   5.2973   7.3359   2.6143   7.3359   2.6143  ?   ?    25.530   5.2973  ?   ?       ?      ? 
1 1 1  -10   45   16 o   17.817   5.9322   3.5328   2.4760   3.5328   2.4760  ?   ?    17.817   5.9322  ?   ?       ?      ? 
1 1 1  -10   45   17 o   35.147   2.7139   12.703   1.9077   12.703   1.9077  ?   ?    35.147   2.7139  ?   ?       ?      ? 
1 1 1  -10   45   18 o   10.752   3.1945   0.1289   0.8419  -0.8817   1.5206   1.3824   1.8862   8.5457   3.9140   12.959   5.0497 -4.412939 6.388993 
1 1 1  -10   45   19 o   11.206   3.2549   0.7513   0.6786   0.5837   0.9646   1.1489   2.2886   9.1757   3.6036   13.237   5.4213 -4.060874 6.509717 
1 1 1  -10   45   20 o   24.124   3.2105   6.2570   0.9164   5.7385   1.3670   7.3114   2.7802   23.481   2.9110   24.767   5.7233 -1.285833 6.421032 
1 1 1  -10   45   21 o   21.909   3.5215   5.3027   0.9439   4.9490   1.4008   6.0334   2.8938   21.704   3.2272   22.114   6.2602 -0.4100990 7.043089 
1 1 1  -10   45   22 o   21.959   3.6935   5.7173   0.8830   5.8829   1.1919   5.2439   3.4068   23.839   2.5000   20.079   6.9511 3.759985 7.386963 
1 1 1  -10   45   23 o   22.200   3.6248   6.0494   1.0032   6.6539   1.4868   4.7954   3.0843   25.140   2.9572   19.260   6.6190 5.879969 7.249536 
1 1 1  -10   45   24 o   21.525   3.8910   5.9525   1.1435   6.7738   1.6558   4.1195   3.6956   25.121   3.2957   17.930   7.0496 7.191109 7.781947 
1 1 1  -10   45   25 o   16.760   4.2058   3.2786   1.1144   3.0843   1.5882   3.7355   3.7355   16.116   4.6624   17.403   7.0012 -1.287001 8.411552 
1 1 1  -10   45   26 o   14.376   3.5119   1.6164   1.0729   3.5328   1.4899  -3.3147   3.8339   17.283   4.3183   11.470   5.5395 5.812813 7.023784 
1 1 1  -10   45   27 o   12.782   4.0013   0.8418   1.2244   0.8663   1.7664   0.7864   3.9905   11.310   4.7108   14.254   6.4692 -2.943772 8.002642 
1 1 1  -10   45   28 o   13.853   4.3089   1.5889   1.2704   0.6083   1.7787   4.0397   4.4452   10.798   4.6216   16.908   7.2737 -6.110353 8.617775 
1 1 1  -10   46    1 o   40.306   3.6161   17.182   2.0367   16.349   3.6956   18.205   4.5373   39.412   4.6885   41.199   5.5065 -1.787876 7.232149 
1 1 1  -10   46    2 o   26.571   3.2083   7.2346   1.7050   7.2346   1.7050  ?   ?    26.571   3.2083  ?   ?       ?      ? 
1 1 1  -10   46    3 o   43.140   3.0442   19.028   2.6266   19.028   2.6266  ?   ?    43.140   3.0442  ?   ?       ?      ? 
1 1 1  -10   46    4 o   20.881   5.3175   4.8353   2.2272   4.8353   2.2272  ?   ?    20.881   5.3175  ?   ?       ?      ? 
1 1 1  -10   46    5 o   10.846   4.3625   0.6513   1.4500   0.6513   1.4500  ?   ?    10.846   4.3625  ?   ?       ?      ? 
1 1 1  -10   46    6 o   32.148   3.0148   10.583   1.9384   10.583   1.9384  ?   ?    32.148   3.0148  ?   ?       ?      ? 
1 1 1  -10   46    7 o   31.130   3.5871   10.033   2.2333   10.033   2.2333  ?   ?    31.130   3.5871  ?   ?       ?      ? 
1 1 1  -10   46    8 o   16.924   5.4487   3.0874   2.0920   3.0874   2.0920  ?   ?    16.924   5.4487  ?   ?       ?      ? 
1 1 1  -10   46    9 o   12.690   5.3243   0.5622   2.2825   0.5622   2.2825  ?   ?    12.690   5.3243  ?   ?       ?      ? 
1 1 1  -10   46   10 o   21.345   5.3461   5.1118   2.2794   5.1118   2.2794  ?   ?    21.345   5.3461  ?   ?       ?      ? 
1 1 1  -10   46   11 o   24.317   4.8396   6.5126   2.2702   6.5126   2.2702  ?   ?    24.317   4.8396  ?   ?       ?      ? 
1 1 1  -10   46   12 o   45.800   2.4214   21.369   2.2180   21.369   2.2180  ?   ?    45.800   2.4214  ?   ?       ?      ? 
1 1 1  -10   46   13 o   13.490   5.0900   1.5944   1.8739   1.5944   1.8739  ?   ?    13.490   5.0900  ?   ?       ?      ? 
1 1 1  -10   46   14 o   19.583   5.1930   4.3469   2.0675   4.3469   2.0675  ?   ?    19.583   5.1930  ?   ?       ?      ? 
1 1 1  -10   46   15 o   17.600   5.6473   3.4898   2.2487   3.4898   2.2487  ?   ?    17.600   5.6473  ?   ?       ?      ? 
1 1 1  -10   46   16 o   22.987   3.6350   5.5695   1.6712   5.5695   1.6712  ?   ?    22.987   3.6350  ?   ?       ?      ? 
1 1 1  -10   46   17 o   42.429   3.2074   18.807   2.7218   18.807   2.7218  ?   ?    42.429   3.2074  ?   ?       ?      ? 
1 1 1  -10   46   18 o   13.212   5.2293   1.4193   2.0459   1.4193   2.0459  ?   ?    13.212   5.2293  ?   ?       ?      ? 
1 1 1  -10   46   19 o   23.172   2.8389   6.2593   0.7070   6.9673   1.0476   4.7892   2.1750   26.148   2.0031   20.197   5.3128 5.950871 5.677893 
1 1 1  -10   46   20 o   33.619   2.4379   11.795   0.9007   11.511   1.2841   12.463   3.0167   33.617   1.9099   33.622   4.4862 -0.5039215E-02 4.875873 
1 1 1  -10   46   21 o   12.628   3.1756   0.8431   0.8818   2.6143   1.2749  -3.1304   2.8600   15.174   4.1025   10.082   4.8484 5.092379 6.351200 
1 1 1  -10   46   22 o   11.276   3.4164   0.2877   0.9288   1.0691   1.3578  -1.4039   2.9399   11.128   4.2951   11.423   5.3140 -0.2958403 6.832777 
1 1 1  -10   46   23 o   12.017   3.4561   0.2964   1.0214   1.9661   1.4500  -3.6833   3.4560   13.262   4.5397   10.773   5.2125 2.489065 6.912209 
1 1 1  -10   46   24 o   11.531   3.7313   0.0885   0.9903   0.1597   1.3240  -0.1229   3.9291   9.2158   3.9672   13.847   6.3208 -4.630735 7.462638 
1 1 1  -10   46   25 o   17.090   4.0403   3.3976   1.3609   3.3976   1.3609  ?   ?    17.090   4.0403  ?   ?       ?      ? 
1 1 1  -10   46   26 o   18.514   4.2520   4.0427   1.5421   4.0427   1.5421  ?   ?    18.514   4.2520  ?   ?       ?      ? 
1 1 1  -10   46   27 o   10.703   4.2690   0.9892   1.3732   0.9892   1.3732  ?   ?    10.703   4.2690  ?   ?       ?      ? 
1 1 1  -10   47    1 o   10.237   4.3396   0.1843   1.5421   0.1843   1.5421  ?   ?    10.237   4.3396  ?   ?       ?      ? 
1 1 1  -10   47    2 o   46.015   2.7139   21.611   2.4975   21.611   2.4975  ?   ?    46.015   2.7139  ?   ?       ?      ? 
1 1 1  -10   47    3 o   9.6008   4.4327  -1.3824   1.9968  -1.3824   1.9968  ?   ?    9.6008   4.4327  ?   ?       ?      ? 
1 1 1  -10   47    4 o   5.5677   2.7672  -2.8815   1.1950  -2.8815   1.1950  ?   ?    5.5677   2.7672  ?   ?       ?      ? 
1 1 1  -10   47    5 o   16.986   5.1758   3.1519   1.9169   3.1519   1.9169  ?   ?    16.986   5.1758  ?   ?       ?      ? 
1 1 1  -10   47    6 o   20.744   5.3324   4.8230   2.2241   4.8230   2.2241  ?   ?    20.744   5.3324  ?   ?       ?      ? 
1 1 1  -10   47    7 o   19.390   5.6866   4.2240   2.3470   4.2240   2.3470  ?   ?    19.390   5.6866  ?   ?       ?      ? 
1 1 1  -10   47    8 o   27.983   4.1991   8.2514   2.3501   8.2514   2.3501  ?   ?    27.983   4.1991  ?   ?       ?      ? 
1 1 1  -10   47    9 o   10.679   4.7642  -0.5622   2.0767  -0.5622   2.0767  ?   ?    10.679   4.7642  ?   ?       ?      ? 
1 1 1  -10   47   10 o   15.248   5.7383   2.1443   2.3777   2.1443   2.3777  ?   ?    15.248   5.7383  ?   ?       ?      ? 
1 1 1  -10   47   11 o   21.472   5.6161   5.2869   2.4392   5.2869   2.4392  ?   ?    21.472   5.6161  ?   ?       ?      ? 
1 1 1  -10   47   12 o   22.902   3.7156   5.5019   1.7019   5.5019   1.7019  ?   ?    22.902   3.7156  ?   ?       ?      ? 
1 1 1  -10   47   13 o   10.862   4.6513   0.1874   1.8033   0.1874   1.8033  ?   ?    10.862   4.6513  ?   ?       ?      ? 
1 1 1  -10   47   14 o   15.071   5.7145   2.1565   2.3716   2.1565   2.3716  ?   ?    15.071   5.7145  ?   ?       ?      ? 
1 1 1  -10   47   15 o   27.737   3.1344   8.0179   1.7388   8.0179   1.7388  ?   ?    27.737   3.1344  ?   ?       ?      ? 
1 1 1  -10   47   16 o   31.108   4.1970   10.454   2.6112   10.454   2.6112  ?   ?    31.108   4.1970  ?   ?       ?      ? 
1 1 1  -10   47   17 o   7.8908   3.8751  -3.7509   2.0951  -3.7509   2.0951  ?   ?    7.8908   3.8751  ?   ?       ?      ? 
1 1 1  -10   47   18 o   14.125   5.5445   1.7633   2.2825   1.7633   2.2825  ?   ?    14.125   5.5445  ?   ?       ?      ? 
1 1 1  -10   47   19 o   23.548   2.8882   6.0068   0.9259   8.0486   2.1412   4.4513   1.6312   27.254   3.9282   19.842   4.2352 7.412348 5.776459 
1 1 1  -10   47   20 o   12.891   3.3203   1.6479   0.7264   1.6374   1.1059   1.6681   2.1166   12.265   3.9628   13.517   5.3286 -1.251416 6.640604 
1 1 1  -10   47   21 o   20.096   3.4392   4.9767   0.9101   5.7539   1.3486   3.3638   2.7986   23.388   2.8831   16.805   6.2450 6.582632 6.878376 
1 1 1  -10   47   22 o   18.132   3.4704   3.9349   0.8523   3.9475   1.2964   3.9107   2.4883   18.786   3.5791   17.478   5.9470 1.308577 6.940893 
1 1 1  -10   47   23 o   18.623   3.8505   3.9260   1.3855   3.9260   1.3855  ?   ?    18.623   3.8505  ?   ?       ?      ? 
1 1 1  -10   47   24 o   9.8445   3.3548  -2.1101   1.2277  -1.6097   1.8985  -3.0259   3.4744   8.6632   4.0982   11.026   5.3125 -2.362795 6.709588 
1 1 1  -10   47   25 o   17.523   4.5528   3.7079   1.6097   3.7079   1.6097  ?   ?    17.523   4.5528  ?   ?       ?      ? 
1 1 1  -10   47   26 f   7.2002   3.5206  -2.6266   1.6896  -2.6266   1.6896  ?   ?    7.2002   3.5206  ?   ?       ?      ? 
1 1 1  -10   48    1 o   23.462   4.7290   6.0580   2.1412   6.0580   2.1412  ?   ?    23.462   4.7290  ?   ?       ?      ? 
1 1 1  -10   48    2 o   22.159   5.0944   5.4866   2.2118   5.4866   2.2118  ?   ?    22.159   5.0944  ?   ?       ?      ? 
1 1 1  -10   48    3 o   17.470   5.0347   3.3853   1.8555   3.3853   1.8555  ?   ?    17.470   5.0347  ?   ?       ?      ? 
1 1 1  -10   48    4 o   7.9596   3.5927  -0.5468   1.2134  -0.5468   1.2134  ?   ?    7.9596   3.5927  ?   ?       ?      ? 
1 1 1  -10   48    5 o   25.158   4.8562   6.9888   2.3562   6.9888   2.3562  ?   ?    25.158   4.8562  ?   ?       ?      ? 
1 1 1  -10   48    6 o   15.231   5.6560   2.1934   2.2948   2.1934   2.2948  ?   ?    15.231   5.6560  ?   ?       ?      ? 
1 1 1  -10   48    7 o   34.222   3.6625   12.236   2.5068   12.236   2.5068  ?   ?    34.222   3.6625  ?   ?       ?      ? 
1 1 1  -10   48    8 o   9.6581   4.4187  -1.0875   1.9323  -1.0875   1.9323  ?   ?    9.6581   4.4187  ?   ?       ?      ? 
1 1 1  -10   48    9 o   15.831   5.6858   2.5528   2.2979   2.5528   2.2979  ?   ?    15.831   5.6858  ?   ?       ?      ? 
1 1 1  -10   48   10 f   21.107   5.9190   5.1978   2.5989   5.1978   2.5989  ?   ?    21.107   5.9190  ?   ?       ?      ? 
1 1 1  -10   48   11 o   24.259   3.5837   6.1778   1.7388   6.1778   1.7388  ?   ?    24.259   3.5837  ?   ?       ?      ? 
1 1 1  -10   48   12 o   16.156   5.2262   2.9061   1.9231   2.9061   1.9231  ?   ?    16.156   5.2262  ?   ?       ?      ? 
1 1 1  -10   48   13 o   24.020   5.2720   6.6539   2.4637   6.6539   2.4637  ?   ?    24.020   5.2720  ?   ?       ?      ? 
1 1 1  -10   48   14 o   9.6701   4.4394  -1.0691   1.9692  -1.0691   1.9692  ?   ?    9.6701   4.4394  ?   ?       ?      ? 
1 1 1  -10   48   15 o   14.750   5.2889   2.2948   1.9876   2.2948   1.9876  ?   ?    14.750   5.2889  ?   ?       ?      ? 
1 1 1  -10   48   16 o   23.125   5.3997   6.2761   2.4545   6.2761   2.4545  ?   ?    23.125   5.3997  ?   ?       ?      ? 
1 1 1  -10   48   17 o   14.531   5.0856   2.2856   1.8278   2.2856   1.8278  ?   ?    14.531   5.0856  ?   ?       ?      ? 
1 1 1  -10   48   18 o   13.123   5.6542   0.7342   2.6941   0.7342   2.6941  ?   ?    13.123   5.6542  ?   ?       ?      ? 
1 1 1  -10   48   19 o   22.977   5.5549   6.4573   2.5283   6.4573   2.5283  ?   ?    22.977   5.5549  ?   ?       ?      ? 
1 1 1  -10   48   20 o   17.399   3.0849   3.3281   0.6345   3.1764   0.8878   3.7079   2.2241   17.459   2.5425   17.339   5.6216 0.1204929 6.169861 
1 1 1  -10   48   21 o   17.232   3.1696   3.5575   0.7677   3.9229   1.2534   2.9798   1.9814   18.779   3.4676   15.685   5.3068 3.093866 6.339246 
1 1 1  -10   48   22 o   15.349   4.3400   2.7556   1.3916   2.7556   1.3916  ?   ?    15.349   4.3400  ?   ?       ?      ? 
1 1 1  -10   48   23 o   12.356   4.5473   1.6251   1.4776   1.6251   1.4776  ?   ?    12.356   4.5473  ?   ?       ?      ? 
1 1 1  -10   48   24 o   10.967   4.2239   1.1244   1.3117   1.1244   1.3117  ?   ?    10.967   4.2239  ?   ?       ?      ? 
1 1 1  -10   49    1 o   11.497   4.6614   0.7557   1.6742   0.7557   1.6742  ?   ?    11.497   4.6614  ?   ?       ?      ? 
1 1 1  -10   49    2 o   20.030   3.8808   4.3438   1.4991   4.3438   1.4991  ?   ?    20.030   3.8808  ?   ?       ?      ? 
1 1 1  -10   49    3 o   15.184   5.5309   2.2702   2.1811   2.2702   2.1811  ?   ?    15.184   5.5309  ?   ?       ?      ? 
1 1 1  -10   49    4 o   10.096   4.5072  -0.5161   1.8616  -0.5161   1.8616  ?   ?    10.096   4.5072  ?   ?       ?      ? 
1 1 1  -10   49    5 o   29.245   4.1124   9.0716   2.4054   9.0716   2.4054  ?   ?    29.245   4.1124  ?   ?       ?      ? 
1 1 1  -10   49    6 o   13.738   5.4397   1.4469   2.2149   1.4469   2.2149  ?   ?    13.738   5.4397  ?   ?       ?      ? 
1 1 1  -10   49    7 o   9.3067   4.3132  -1.3394   1.9139  -1.3394   1.9139  ?   ?    9.3067   4.3132  ?   ?       ?      ? 
1 1 1  -10   49    8 o   39.146   3.2803   15.971   2.5682   15.971   2.5682  ?   ?    39.146   3.2803  ?   ?       ?      ? 
1 1 1  -10   49    9 o   21.808   5.5491   5.5450   2.4269   5.5450   2.4269  ?   ?    21.808   5.5491  ?   ?       ?      ? 
1 1 1  -10   49   10 o   14.173   5.5683   1.7050   2.3040   1.7050   2.3040  ?   ?    14.173   5.5683  ?   ?       ?      ? 
1 1 1  -10   49   11 o   14.591   5.2833   2.1719   1.9876   2.1719   1.9876  ?   ?    14.591   5.2833  ?   ?       ?      ? 
1 1 1  -10   49   12 o   18.032   5.9945   3.8062   2.5283   3.8062   2.5283  ?   ?    18.032   5.9945  ?   ?       ?      ? 
1 1 1  -10   49   13 o   19.759   5.7738   4.6787   2.4238   4.6787   2.4238  ?   ?    19.759   5.7738  ?   ?       ?      ? 
1 1 1  -10   49   14 o   10.624   4.6262   0.0338   1.8401   0.0338   1.8401  ?   ?    10.624   4.6262  ?   ?       ?      ? 
1 1 1  -10   49   15 o   6.0839   3.0923  -6.7707   1.9476  -6.7707   1.9476  ?   ?    6.0839   3.0923  ?   ?       ?      ? 
1 1 1  -10   49   16 o   20.087   5.0179   4.7616   2.0122   4.7616   2.0122  ?   ?    20.087   5.0179  ?   ?       ?      ? 
1 1 1  -10   49   17 o   17.191   6.0498   3.5697   2.5897   3.5697   2.5897  ?   ?    17.191   6.0498  ?   ?       ?      ? 
1 1 1  -10   49   18 o   16.611   4.9860   3.2778   1.7879   3.2778   1.7879  ?   ?    16.611   4.9860  ?   ?       ?      ? 
1 1 1  -10   49   19 o   18.181   5.7961   4.2148   2.3716   4.2148   2.3716  ?   ?    18.181   5.7961  ?   ?       ?      ? 
1 1 1  -10   49   20 f   14.415   6.1218   1.6343   3.0781   1.6343   3.0781  ?   ?    14.415   6.1218  ?   ?       ?      ? 
1 1 1  -10   49   21 o   15.879   3.0299   2.7648   0.9277   2.7648   0.9277  ?   ?    15.879   3.0299  ?   ?       ?      ? 
1 1 1  -10   49   22 o   15.784   3.5758   2.8324   1.1028   2.8324   1.1028  ?   ?    15.784   3.5758  ?   ?       ?      ? 
1 1 1  -10   49   23 o   11.080   4.9008   0.2120   2.1443   0.2120   2.1443  ?   ?    11.080   4.9008  ?   ?       ?      ? 
1 1 1  -10   50    1 o   19.565   5.5666   4.4452   2.2825   4.4452   2.2825  ?   ?    19.565   5.5666  ?   ?       ?      ? 
1 1 1  -10   50    2 o   27.912   3.8300   8.2514   2.1381   8.2514   2.1381  ?   ?    27.912   3.8300  ?   ?       ?      ? 
1 1 1  -10   50    3 o   19.815   5.6029   4.5742   2.3194   4.5742   2.3194  ?   ?    19.815   5.6029  ?   ?       ?      ? 
1 1 1  -10   50    4 o   24.242   5.1596   6.7123   2.4269   6.7123   2.4269  ?   ?    24.242   5.1596  ?   ?       ?      ? 
1 1 1  -10   50    5 f   30.459   4.0544   9.9164   2.4699   9.9164   2.4699  ?   ?    30.459   4.0544  ?   ?       ?      ? 
1 1 1  -10   50    6 o   20.365   5.8464   4.9091   2.5068   4.9091   2.5068  ?   ?    20.365   5.8464  ?   ?       ?      ? 
1 1 1  -10   50    7 o   18.226   5.6533   3.8615   2.2733   3.8615   2.2733  ?   ?    18.226   5.6533  ?   ?       ?      ? 
1 1 1  -10   50    8 o   9.4807   4.3893  -1.2810   1.9753  -1.2810   1.9753  ?   ?    9.4807   4.3893  ?   ?       ?      ? 
1 1 1  -10   50    9 o   21.147   5.1355   5.1886   2.1535   5.1886   2.1535  ?   ?    21.147   5.1355  ?   ?       ?      ? 
1 1 1  -10   50   10 o   17.002   6.0398   3.2717   2.5866   3.2717   2.5866  ?   ?    17.002   6.0398  ?   ?       ?      ? 
1 1 1  -10   50   11 o   6.8370   3.3372  -2.5590   1.4991  -2.5590   1.4991  ?   ?    6.8370   3.3372  ?   ?       ?      ? 
1 1 1  -10   50   12 o   25.126   5.3604   7.3728   2.6143   7.3728   2.6143  ?   ?    25.126   5.3604  ?   ?       ?      ? 
1 1 1  -10   50   13 o   13.126   5.5150   0.9554   2.4545   0.9554   2.4545  ?   ?    13.126   5.5150  ?   ?       ?      ? 
1 1 1  -10   50   14 o   6.2220   3.0881  -3.2410   1.4623  -3.2410   1.4623  ?   ?    6.2220   3.0881  ?   ?       ?      ? 
1 1 1  -10   50   15 o   16.114   5.9490   2.9614   2.5313   2.9614   2.5313  ?   ?    16.114   5.9490  ?   ?       ?      ? 
1 1 1  -10   50   16 f   13.252   5.2476   1.5790   2.0613   1.5790   2.0613  ?   ?    13.252   5.2476  ?   ?       ?      ? 
1 1 1  -10   50   17 o   7.3535   3.6256  -3.6864   1.9292  -3.6864   1.9292  ?   ?    7.3535   3.6256  ?   ?       ?      ? 
1 1 1  -10   50   18 o   8.0511   3.9475  -3.5082   2.1596  -3.5082   2.1596  ?   ?    8.0511   3.9475  ?   ?       ?      ? 
1 1 1  -10   50   19 o   17.769   5.8768   4.0090   2.4299   4.0090   2.4299  ?   ?    17.769   5.8768  ?   ?       ?      ? 
1 1 1  -10   50   20 o   28.831   4.7309   9.7597   2.7279   9.7597   2.7279  ?   ?    28.831   4.7309  ?   ?       ?      ? 
1 1 1  -10   50   21 o   14.794   6.2341   2.1504   3.1519   2.1504   3.1519  ?   ?    14.794   6.2341  ?   ?       ?      ? 
1 1 1  -10   50   22 o   12.329   5.4343   0.6605   2.6051   0.6605   2.6051  ?   ?    12.329   5.4343  ?   ?       ?      ? 
1 1 1  -10   51    1 o   10.770   4.6390   0.1720   1.8125   0.1720   1.8125  ?   ?    10.770   4.6390  ?   ?       ?      ? 
1 1 1  -10   51    2 o   9.1400   4.0586  -0.3287   1.4899  -0.3287   1.4899  ?   ?    9.1400   4.0586  ?   ?       ?      ? 
1 1 1  -10   51    3 o   18.833   4.8363   4.0673   1.8309   4.0673   1.8309  ?   ?    18.833   4.8363  ?   ?       ?      ? 
1 1 1  -10   51    4 f   8.5018   3.7125  -0.1014   1.1919  -0.1014   1.1919  ?   ?    8.5018   3.7125  ?   ?       ?      ? 
1 1 1  -10   51    5 o   13.031   4.8077   1.6435   1.6527   1.6435   1.6527  ?   ?    13.031   4.8077  ?   ?       ?      ? 
1 1 1  -10   51    6 o   17.163   5.0689   3.4007   1.8586   3.4007   1.8586  ?   ?    17.163   5.0689  ?   ?       ?      ? 
1 1 1  -10   51    7 o   6.0863   3.0082  -2.8815   1.3486  -2.8815   1.3486  ?   ?    6.0863   3.0082  ?   ?       ?      ? 
1 1 1  -10   51    8 o   12.904   5.4613   0.7588   2.4361   0.7588   2.4361  ?   ?    12.904   5.4613  ?   ?       ?      ? 
1 1 1  -10   51    9 o   10.366   4.7022  -0.7281   2.1043  -0.7281   2.1043  ?   ?    10.366   4.7022  ?   ?       ?      ? 
1 1 1  -10   51   10 o   15.588   5.9234   2.4945   2.5528   2.4945   2.5528  ?   ?    15.588   5.9234  ?   ?       ?      ? 
1 1 1  -10   51   11 o   9.3828   4.0031   0.1874   1.3271   0.1874   1.3271  ?   ?    9.3828   4.0031  ?   ?       ?      ? 
1 1 1  -10   51   12 o   7.9212   3.8128  -2.2641   1.7787  -2.2641   1.7787  ?   ?    7.9212   3.8128  ?   ?       ?      ? 
1 1 1  -10   51   13 f   14.366   5.6526   1.9968   2.3777   1.9968   2.3777  ?   ?    14.366   5.6526  ?   ?       ?      ? 
1 1 1  -10   51   14 o   19.985   5.7091   4.9705   2.3962   4.9705   2.3962  ?   ?    19.985   5.7091  ?   ?       ?      ? 
1 1 1  -10   51   15 o   16.516   6.2235   3.2532   2.7986   3.2532   2.7986  ?   ?    16.516   6.2235  ?   ?       ?      ? 
1 1 1  -10   51   16 f   26.086   4.8275   8.0855   2.4238   8.0855   2.4238  ?   ?    26.086   4.8275  ?   ?       ?      ? 
1 1 1  -10   51   17 f   24.627   3.3119   6.5188   1.6312   6.5188   1.6312  ?   ?    24.627   3.3119  ?   ?       ?      ? 
1 1 1  -10   51   18 o   11.465   5.1797  -0.2120   2.5283  -0.2120   2.5283  ?   ?    11.465   5.1797  ?   ?       ?      ? 
1 1 1  -10   51   19 o   18.670   6.6549   4.9060   3.1427   4.9060   3.1427  ?   ?    18.670   6.6549  ?   ?       ?      ? 
1 1 1  -10   51   20 o   20.086   5.4890   5.2101   2.2671   5.2101   2.2671  ?   ?    20.086   5.4890  ?   ?       ?      ? 
1 1 1  -10   51   21 o   11.543   4.9391   0.8079   2.0306   0.8079   2.0306  ?   ?    11.543   4.9391  ?   ?       ?      ? 
1 1 1  -10   52    1 o   19.381   5.3068   4.4052   2.1166   4.4052   2.1166  ?   ?    19.381   5.3068  ?   ?       ?      ? 
1 1 1  -10   52    2 o   13.616   5.4168   1.5114   2.2057   1.5114   2.2057  ?   ?    13.616   5.4168  ?   ?       ?      ? 
1 1 1  -10   52    3 o   21.954   5.8125   5.7907   2.5928   5.7907   2.5928  ?   ?    21.954   5.8125  ?   ?       ?      ? 
1 1 1  -10   52    4 o   21.307   5.5998   5.4067   2.4177   5.4067   2.4177  ?   ?    21.307   5.5998  ?   ?       ?      ? 
1 1 1  -10   52    5 o   8.8371   4.1881  -1.9814   1.9907  -1.9814   1.9907  ?   ?    8.8371   4.1881  ?   ?       ?      ? 
1 1 1  -10   52    6 o   10.021   4.5150  -0.5468   1.9077  -0.5468   1.9077  ?   ?    10.021   4.5150  ?   ?       ?      ? 
1 1 1  -10   52    7 o   15.109   4.8259   2.5866   1.6435   2.5866   1.6435  ?   ?    15.109   4.8259  ?   ?       ?      ? 
1 1 1  -10   52    8 o   8.7442   3.9228  -0.4116   1.4254  -0.4116   1.4254  ?   ?    8.7442   3.9228  ?   ?       ?      ? 
1 1 1  -10   52    9 o   18.293   6.0669   4.1288   2.5897   4.1288   2.5897  ?   ?    18.293   6.0669  ?   ?       ?      ? 
1 1 1  -10   52   10 o   11.161   4.8312   0.2826   1.9845   0.2826   1.9845  ?   ?    11.161   4.8312  ?   ?       ?      ? 
1 1 1  -10   52   11 o   10.371   4.4689   0.2365   1.6835   0.2365   1.6835  ?   ?    10.371   4.4689  ?   ?       ?      ? 
1 1 1  -10   52   12 o   22.357   5.3927   6.0948   2.3869   6.0948   2.3869  ?   ?    22.357   5.3927  ?   ?       ?      ? 
1 1 1  -10   52   13 o   12.524   5.3273   0.8909   2.3378   0.8909   2.3378  ?   ?    12.524   5.3273  ?   ?       ?      ? 
1 1 1  -10   52   14 o   22.548   5.5649   6.4143   2.4975   6.4143   2.4975  ?   ?    22.548   5.5649  ?   ?       ?      ? 
1 1 1  -10   52   15 o   8.1206   3.8349  -1.5176   1.6558  -1.5176   1.6558  ?   ?    8.1206   3.8349  ?   ?       ?      ? 
1 1 1  -10   52   16 o   11.201   4.8778   0.3564   2.0459   0.3564   2.0459  ?   ?    11.201   4.8778  ?   ?       ?      ? 
1 1 1  -10   52   17 o   8.1634   3.7737  -0.8172   1.4531  -0.8172   1.4531  ?   ?    8.1634   3.7737  ?   ?       ?      ? 
1 1 1  -10   52   18 f   14.106   5.9945   1.7265   2.9553   1.7265   2.9553  ?   ?    14.106   5.9945  ?   ?       ?      ? 
1 1 1  -10   52   19 o   16.093   6.4782   3.3208   3.2010   3.3208   3.2010  ?   ?    16.093   6.4782  ?   ?       ?      ? 
1 1 1  -10   53    1 o   15.077   5.5481   2.4699   2.1995   2.4699   2.1995  ?   ?    15.077   5.5481  ?   ?       ?      ? 
1 1 1  -10   53    2 o   15.286   5.6388   2.5559   2.2733   2.5559   2.2733  ?   ?    15.286   5.6388  ?   ?       ?      ? 
1 1 1  -10   53    3 o   23.783   5.5852   6.8690   2.6143   6.8690   2.6143  ?   ?    23.783   5.5852  ?   ?       ?      ? 
1 1 1  -10   53    4 o   17.215   5.8507   3.5666   2.4084   3.5666   2.4084  ?   ?    17.215   5.8507  ?   ?       ?      ? 
1 1 1  -10   53    5 f   12.348   5.2238   0.7864   2.2272   0.7864   2.2272  ?   ?    12.348   5.2238  ?   ?       ?      ? 
1 1 1  -10   53    6 o   22.023   5.3923   5.8737   2.3593   5.8737   2.3593  ?   ?    22.023   5.3923  ?   ?       ?      ? 
1 1 1  -10   53    7 o   9.3951   4.3993  -1.4561   2.0644  -1.4561   2.0644  ?   ?    9.3951   4.3993  ?   ?       ?      ? 
1 1 1  -10   53    8 o   21.722   4.0116   5.3023   1.6773   5.3023   1.6773  ?   ?    21.722   4.0116  ?   ?       ?      ? 
1 1 1  -10   53    9 o   15.831   5.7572   2.9061   2.3624   2.9061   2.3624  ?   ?    15.831   5.7572  ?   ?       ?      ? 
1 1 1  -10   53   10 o   20.381   6.1713   5.4190   2.7310   5.4190   2.7310  ?   ?    20.381   6.1713  ?   ?       ?      ? 
1 1 1  -10   53   11 o   23.660   4.2367   6.4389   1.9323   6.4389   1.9323  ?   ?    23.660   4.2367  ?   ?       ?      ? 
1 1 1  -10   53   12 o   12.980   5.3916   1.2964   2.3040   1.2964   2.3040  ?   ?    12.980   5.3916  ?   ?       ?      ? 
1 1 1  -10   53   13 o   16.989   4.9683   3.4836   1.7940   3.4836   1.7940  ?   ?    16.989   4.9683  ?   ?       ?      ? 
1 1 1  -10   53   14 o   10.930   5.0788  -1.1151   2.6757  -1.1151   2.6757  ?   ?    10.930   5.0788  ?   ?       ?      ? 
1 1 1  -10   53   15 o   11.096   4.8214   0.4178   1.9907   0.4178   1.9907  ?   ?    11.096   4.8214  ?   ?       ?      ? 
1 1 1  -10   53   16 o   13.183   5.3725   1.6128   2.2364   1.6128   2.2364  ?   ?    13.183   5.3725  ?   ?       ?      ? 
1 1 1  -10   53   17 o   7.7624   3.7796  -2.6604   1.8801  -2.6604   1.8801  ?   ?    7.7624   3.7796  ?   ?       ?      ? 
1 1 1  -10   54    1 o   10.281   4.6970  -0.8079   2.1750  -0.8079   2.1750  ?   ?    10.281   4.6970  ?   ?       ?      ? 
1 1 1  -10   54    2 o   19.698   5.7504   4.8568   2.4054   4.8568   2.4054  ?   ?    19.698   5.7504  ?   ?       ?      ? 
1 1 1  -10   54    3 o   20.449   5.5091   5.1640   2.3040   5.1640   2.3040  ?   ?    20.449   5.5091  ?   ?       ?      ? 
1 1 1  -10   54    4 o   18.115   5.0081   3.9444   1.8739   3.9444   1.8739  ?   ?    18.115   5.0081  ?   ?       ?      ? 
1 1 1  -10   54    5 o   9.5917   4.2198  -0.0492   1.5636  -0.0492   1.5636  ?   ?    9.5917   4.2198  ?   ?       ?      ? 
1 1 1  -10   54    6 o   13.562   5.6126   1.4991   2.4822   1.4991   2.4822  ?   ?    13.562   5.6126  ?   ?       ?      ? 
1 1 1  -10   54    7 o   28.211   4.4102   9.0562   2.4883   9.0562   2.4883  ?   ?    28.211   4.4102  ?   ?       ?      ? 
1 1 1  -10   54    8 o   9.5697   4.4160  -0.9277   1.9784  -0.9277   1.9784  ?   ?    9.5697   4.4160  ?   ?       ?      ? 
1 1 1  -10   54    9 o   24.277   3.9480   6.5372   1.9169   6.5372   1.9169  ?   ?    24.277   3.9480  ?   ?       ?      ? 
1 1 1  -10   54   10 o   28.177   3.9902   8.8013   2.2487   8.8013   2.2487  ?   ?    28.177   3.9902  ?   ?       ?      ? 
1 1 1  -10   54   11 o   14.400   5.1873   2.3716   1.9139   2.3716   1.9139  ?   ?    14.400   5.1873  ?   ?       ?      ? 
1 1 1  -10   54   12 o   7.4221   3.6557  -3.4099   1.9169  -3.4099   1.9169  ?   ?    7.4221   3.6557  ?   ?       ?      ? 
1 1 1  -10   54   13 o   14.183   5.2806   2.3071   2.0029   2.3071   2.0029  ?   ?    14.183   5.2806  ?   ?       ?      ? 
1 1 1  -10   54   14 o   18.622   6.3688   4.7923   2.8539   4.7923   2.8539  ?   ?    18.622   6.3688  ?   ?       ?      ? 
1 1 1  -10   54   15 o   11.455   4.7326   0.9892   1.7603   0.9892   1.7603  ?   ?    11.455   4.7326  ?   ?       ?      ? 
1 1 1  -10   54   16 f   15.469   6.1477   3.0566   2.8385   3.0566   2.8385  ?   ?    15.469   6.1477  ?   ?       ?      ? 
1 1 1  -10   55    1 f   27.064   4.8274   8.6661   2.5190   8.6661   2.5190  ?   ?    27.064   4.8274  ?   ?       ?      ? 
1 1 1  -10   55    2 f   8.7240   4.1259  -1.6896   1.9231  -1.6896   1.9231  ?   ?    8.7240   4.1259  ?   ?       ?      ? 
1 1 1  -10   55    3 o   15.914   5.6233   3.0597   2.2395   3.0597   2.2395  ?   ?    15.914   5.6233  ?   ?       ?      ? 
1 1 1  -10   55    4 o   15.317   5.7494   2.6911   2.3839   2.6911   2.3839  ?   ?    15.317   5.7494  ?   ?       ?      ? 
1 1 1  -10   55    5 o   14.270   5.6132   2.0797   2.3439   2.0797   2.3439  ?   ?    14.270   5.6132  ?   ?       ?      ? 
1 1 1  -10   55    6 o   18.844   5.4063   4.4206   2.1443   4.4206   2.1443  ?   ?    18.844   5.4063  ?   ?       ?      ? 
1 1 1  -10   55    7 o   14.836   5.7562   2.4207   2.4453   2.4207   2.4453  ?   ?    14.836   5.7562  ?   ?       ?      ? 
1 1 1  -10   55    8 o   8.2949   4.0400  -3.0443   2.1535  -3.0443   2.1535  ?   ?    8.2949   4.0400  ?   ?       ?      ? 
1 1 1  -10   55    9 o   11.912   4.9794   0.9892   1.9845   0.9892   1.9845  ?   ?    11.912   4.9794  ?   ?       ?      ? 
1 1 1  -10   55   10 o   14.399   5.8162   2.1842   2.5928   2.1842   2.5928  ?   ?    14.399   5.8162  ?   ?       ?      ? 
1 1 1  -10   55   11 o   18.591   8.0585   5.2040   5.5357   5.2040   5.5357  ?   ?    18.591   8.0585  ?   ?       ?      ? 
1 1 1  -10   55   12 f   19.720   6.3503   5.4221   2.8416   5.4221   2.8416  ?   ?    19.720   6.3503  ?   ?       ?      ? 
1 1 1  -10   55   13 o   14.510   5.3916   2.5344   2.0859   2.5344   2.0859  ?   ?    14.510   5.3916  ?   ?       ?      ? 
1 1 1  -10   56    1 o   17.284   5.9138   3.9014   2.4607   3.9014   2.4607  ?   ?    17.284   5.9138  ?   ?       ?      ? 
1 1 1  -10   56    2 o   14.350   5.6780   2.2303   2.4115   2.2303   2.4115  ?   ?    14.350   5.6780  ?   ?       ?      ? 
1 1 1  -10   56    3 o   8.6628   3.9085  -0.3748   1.4346  -0.3748   1.4346  ?   ?    8.6628   3.9085  ?   ?       ?      ? 
1 1 1  -10   56    4 o   20.064   5.6145   5.2163   2.3409   5.2163   2.3409  ?   ?    20.064   5.6145  ?   ?       ?      ? 
1 1 1  -10   56    5 o   12.134   5.3080   0.5960   2.4453   0.5960   2.4453  ?   ?    12.134   5.3080  ?   ?       ?      ? 
1 1 1  -10   56    6 o   10.058   4.5945  -0.6205   2.0797  -0.6205   2.0797  ?   ?    10.058   4.5945  ?   ?       ?      ? 
1 1 1  -10   56    7 o   7.7509   3.7139  -1.8033   1.6404  -1.8033   1.6404  ?   ?    7.7509   3.7139  ?   ?       ?      ? 
1 1 1  -10   56    8 o   12.405   5.4087   0.7496   2.5221   0.7496   2.5221  ?   ?    12.405   5.4087  ?   ?       ?      ? 
1 1 1  -10   56    9 o   14.821   6.7730   0.9923   4.5251   0.9923   4.5251  ?   ?    14.821   6.7730  ?   ?       ?      ? 
1 1 1  -10   56   10 f   13.551   6.5551  -2.6266   5.4528  -2.6266   5.4528  ?   ?    13.551   6.5551  ?   ?       ?      ? 
1 1 1  -10   56   11 o   14.168   5.9154   2.1166   2.7955   2.1166   2.7955  ?   ?    14.168   5.9154  ?   ?       ?      ? 
1 1 1  -10   57    1 o   11.459   4.7175   1.0015   1.7418   1.0015   1.7418  ?   ?    11.459   4.7175  ?   ?       ?      ? 
1 1 1  -10   57    2 o   10.917   4.7804   0.3256   1.9876   0.3256   1.9876  ?   ?    10.917   4.7804  ?   ?       ?      ? 
1 1 1  -10   57    3 o   20.180   7.7686   6.7338   4.4360   6.7338   4.4360  ?   ?    20.180   7.7686  ?   ?       ?      ? 
1 1 1  -10   57    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   57    5 o   7.2270   3.4536  -1.4838   1.3947  -1.4838   1.3947  ?   ?    7.2270   3.4536  ?   ?       ?      ? 
1 1 1  -10   57    6 o   9.2736   4.3582  -1.3578   2.0890  -1.3578   2.0890  ?   ?    9.2736   4.3582  ?   ?       ?      ? 
1 1 1  -10   57    7 o   10.064   4.8033  -1.9354   2.6757  -1.9354   2.6757  ?   ?    10.064   4.8033  ?   ?       ?      ? 
1 1 1   -9    0    1 o  499.988   8.6060  2505.78   86.001  2505.78   86.001  2505.78   86.001  499.988   8.6060  499.988   8.6060 0.000000 0.000000 
1 1 1   -9    0    2 o  209.675   3.0848  440.005   12.930  440.005   12.930  440.005   12.930  209.675   3.0848  209.675   3.0848 0.000000 0.000000 
1 1 1   -9    0    3 o   73.470   1.4647   54.046   2.1504   54.046   2.1504   54.046   2.1504   73.470   1.4647   73.470   1.4647 0.000000 0.000000 
1 1 1   -9    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0    8 o  426.541   5.2655  1820.88   44.903  1820.88   44.903  1820.88   44.903  426.541   5.2655  426.541   5.2655 0.000000 0.000000 
1 1 1   -9    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0   13 o   45.181   1.4584   20.478   1.3148   20.478   1.3148   20.478   1.3148   45.181   1.4584   45.181   1.4584 0.000000 0.000000 
1 1 1   -9    0   14 o   40.242   1.4392   16.257   1.1551   16.257   1.1551   16.257   1.1551   40.242   1.4392   40.242   1.4392 0.000000 0.000000 
1 1 1   -9    0   15 o  377.012   4.7925  1422.89   36.124  1422.89   36.124  1422.89   36.124  377.012   4.7925  377.012   4.7925 0.000000 0.000000 
1 1 1   -9    0   16 o  135.445   2.1014  183.610   5.6893  183.610   5.6893  183.610   5.6893  135.445   2.1014  135.445   2.1014 0.000000 0.000000 
1 1 1   -9    0   17 f   53.856   1.4884   29.073   1.6005   29.073   1.6005   29.073   1.6005   53.856   1.4884   53.856   1.4884 0.000000 0.000000 
1 1 1   -9    0   18 o  250.386   3.4343  627.652   17.191  627.652   17.191  627.652   17.191  250.386   3.4343  250.386   3.4343 0.000000 0.000000 
1 1 1   -9    0   19 f  107.429   2.1351  115.578   4.5834  115.578   4.5834  115.578   4.5834  107.429   2.1351  107.429   2.1351 0.000000 0.000000 
1 1 1   -9    0   20 o   23.251   2.2173   5.5542   1.0138   5.5542   1.0138   5.5542   1.0138   23.251   2.2173   23.251   2.2173 0.000000 0.000000 
1 1 1   -9    0   21 o   51.916   1.4969   27.024   1.5514   27.024   1.5514   27.024   1.5514   51.916   1.4969   51.916   1.4969 0.000000 0.000000 
1 1 1   -9    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0   23 o  160.432   2.3439  257.661   7.5172  257.661   7.5172  257.661   7.5172  160.432   2.3439  160.432   2.3439 0.000000 0.000000 
1 1 1   -9    0   24 o  198.997   2.8943  396.561   11.514  396.561   11.514  396.561   11.514  198.997   2.8943  198.997   2.8943 0.000000 0.000000 
1 1 1   -9    0   25 o   20.599   3.2599   4.4851   1.2626   4.4851   1.2626   4.4851   1.2626   20.599   3.2599   20.599   3.2599 0.000000 0.000000 
1 1 1   -9    0   26 o   83.389   1.7904   69.664   2.9829   69.664   2.9829   69.664   2.9829   83.389   1.7904   83.389   1.7904 0.000000 0.000000 
1 1 1   -9    0   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0   28 o   99.788   1.6804   99.732   3.3515   99.732   3.3515   99.732   3.3515   99.788   1.6804   99.788   1.6804 0.000000 0.000000 
1 1 1   -9    0   29 o   63.045   1.6984   39.871   2.1381   39.871   2.1381   39.871   2.1381   63.045   1.6984   63.045   1.6984 0.000000 0.000000 
1 1 1   -9    0   30 o   39.343   2.1729   15.649   1.6988   15.649   1.6988   15.649   1.6988   39.343   2.1729   39.343   2.1729 0.000000 0.000000 
1 1 1   -9    0   31 o   33.912   1.9428   11.634   1.3087   11.634   1.3087   11.634   1.3087   33.912   1.9428   33.912   1.9428 0.000000 0.000000 
1 1 1   -9    0   32 o   37.269   2.0112   14.042   1.4899   14.042   1.4899   14.042   1.4899   37.269   2.0112   37.269   2.0112 0.000000 0.000000 
1 1 1   -9    0   33 o   15.792   4.5885   3.0751   1.2564   3.0751   1.2564   3.0751   1.2564   15.792   4.5885   15.792   4.5885 0.000000 0.000000 
1 1 1   -9    0   34 o   24.798   2.6095   6.3836   1.2687   6.3836   1.2687   6.3836   1.2687   24.798   2.6095   24.798   2.6095 0.000000 0.000000 
1 1 1   -9    0   35 f   37.372   2.5560   14.251   1.8924   14.251   1.8924   14.251   1.8924   37.372   2.5560   37.372   2.5560 0.000000 0.000000 
1 1 1   -9    0   36 f   13.149   5.4514   2.4945   1.4193   2.4945   1.4193   2.4945   1.4193   13.149   5.4514   13.149   5.4514 0.000000 0.000000 
1 1 1   -9    0   37 o   7.3046   4.5294   0.4762   1.2841   0.4762   1.2841   0.4762   1.2841   7.3046   4.5294   7.3046   4.5294 0.000000 0.000000 
1 1 1   -9    0   38 o   22.467   3.9582   5.5634   1.6251   5.5634   1.6251   5.5634   1.6251   22.467   3.9582   22.467   3.9582 0.000000 0.000000 
1 1 1   -9    0   39 o   28.779   3.7066   8.9119   2.0767   8.9119   2.0767   8.9119   2.0767   28.779   3.7066   28.779   3.7066 0.000000 0.000000 
1 1 1   -9    0   40 o   29.206   2.8641   8.9364   1.6435   8.9364   1.6435   8.9364   1.6435   29.206   2.8641   29.206   2.8641 0.000000 0.000000 
1 1 1   -9    0   41 o   44.025   2.7076   19.993   2.3654   19.993   2.3654   19.993   2.3654   44.025   2.7076   44.025   2.7076 0.000000 0.000000 
1 1 1   -9    0   42 f   6.9228   4.5553   0.0215   1.5391   0.0215   1.5391   0.0215   1.5391   6.9228   4.5553   6.9228   4.5553 0.000000 0.000000 
1 1 1   -9    0   43 o   62.627   2.4336   40.219   3.0382   40.219   3.0382   40.219   3.0382   62.627   2.4336   62.627   2.4336 0.000000 0.000000 
1 1 1   -9    0   44 o   9.7240   5.4261   1.5452   1.5514   1.5452   1.5514   1.5452   1.5514   9.7240   5.4261   9.7240   5.4261 0.000000 0.000000 
1 1 1   -9    1    1 o  427.460   4.4529  1835.04   25.972  1862.75   45.241  1797.69   60.976  431.362   5.2440  423.558   7.1981 7.803192 8.905725 
1 1 1   -9    1    2 o  397.404   3.5154  1568.83   19.576  1740.28   43.585  1429.05   35.537  416.944   5.2268  377.864   4.7023 39.07968 7.030730 
1 1 1   -9    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1    5 o  732.791   11.929   0.0000   0.0000  ?   ?   5395.13  174.827  ?   ?   732.791   11.929      ?      ? 
1 1 1   -9    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1    7 o  154.473   2.5177  238.663   7.7783  238.663   7.7783  ?   ?   154.473   2.5177  ?   ?       ?      ? 
1 1 1   -9    1    8 o  211.017   2.9102  445.384   12.282  445.384   12.282  ?   ?   211.017   2.9102  ?   ?       ?      ? 
1 1 1   -9    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1   14 o  447.040   3.8318  1998.75   24.182  2056.78   50.491  1945.41   46.409  453.246   5.5700  440.833   5.2637 12.41327 7.663654 
1 1 1   -9    1   15 o  232.240   2.2753  538.443   7.4580  579.201   15.679  501.470   14.223  240.602   3.2584  223.878   3.1766 16.72319 4.550580 
1 1 1   -9    1   16 o  127.074   1.4710  161.154   2.6354  169.663   5.5941  153.575   4.9828  130.237   2.1477  123.910   2.0106 6.326385 2.941963 
1 1 1   -9    1   17 o  254.703   2.3917  648.951   8.6093  614.240   16.828  685.310   17.627  247.732   3.3965  261.674   3.3681 -13.94162 4.783360 
1 1 1   -9    1   18 o   89.411   1.1933   79.194   1.4912   62.681   2.7126   99.355   3.3116   79.160   1.7134   99.663   1.6614 -20.50326 2.386597 
1 1 1   -9    1   19 o  184.418   1.9626  340.147   5.1149  322.726   9.9563  358.551   10.519  179.566   2.7723  189.270   2.7787 -9.704147 3.925177 
1 1 1   -9    1   20 o  143.927   1.6716  207.214   3.3991  203.919   6.5987  210.714   7.0103  142.750   2.3113  145.105   2.4156 -2.354263 3.343208 
1 1 1   -9    1   21 o  275.990   2.6106  763.138   10.186  769.474   20.739  757.023   20.017  277.108   3.7421  274.872   3.6412 2.236023 5.221220 
1 1 1   -9    1   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1   23 o  425.653   3.7850  1819.81   22.777  1798.72   44.734  1841.68   46.403  423.166   5.2857  428.140   5.4191 -4.974548 7.569999 
1 1 1   -9    1   24 o  143.690   1.6922  206.545   3.4261  203.769   6.5034  209.636   7.2407  142.678   2.2791  144.703   2.5019 -2.025070 3.384338 
1 1 1   -9    1   25 o  182.337   1.8856  333.084   4.8579  353.083   9.8120  313.473   9.6215  187.766   2.6128  176.909   2.7193 10.85629 3.771153 
1 1 1   -9    1   26 o  129.054   1.4963  166.742   2.7307  165.105   5.4006  168.416   5.5235  128.414   2.1028  129.694   2.1294 -1.279434 2.992686 
1 1 1   -9    1   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1   28 o   67.401   1.2258   45.431   1.1643   44.154   2.2026   46.863   2.4699   66.402   1.6586   68.400   1.8055 -1.998245 2.451630 
1 1 1   -9    1   29 o   19.457   2.0258   3.8525   0.5344   2.8262   0.9923   5.0504   1.1581   16.491   3.1220   22.423   2.5825 -5.932169 4.051675 
1 1 1   -9    1   30 o   49.442   1.3216   24.597   0.8954   25.107   1.5759   23.925   2.0736   50.058   1.5741   48.826   2.1235 1.232418 2.643273 
1 1 1   -9    1   31 o   99.735   1.3194   99.684   1.8448   98.264   3.4130  101.354   4.0151   98.988   1.7239  100.483   1.9979 -1.495712 2.638859 
1 1 1   -9    1   32 o   89.533   1.2668   80.403   1.6014   87.669   3.2993   73.550   3.1119   93.466   1.7650   85.600   1.8177 7.865631 2.533635 
1 1 1   -9    1   33 o   79.646   1.3583   63.765   1.5290   66.672   3.0751   60.890   3.0413   81.459   1.8875   77.834   1.9537 3.625137 2.716537 
1 1 1   -9    1   34 o  108.501   1.5089  118.581   2.3139  118.309   4.7186  118.843   4.5404  108.363   2.1772  108.639   2.0897 -0.2765045 3.017783 
1 1 1   -9    1   35 o   56.926   1.3250   32.528   1.0607   34.336   2.2948   30.975   1.9722   58.372   1.9656   55.481   1.7774 2.891590 2.650074 
1 1 1   -9    1   36 o   47.246   1.4933   22.573   0.9887   22.625   1.8371   22.512   2.1412   47.346   1.9400   47.146   2.2708 0.1996460 2.986688 
1 1 1   -9    1   37 o   74.619   1.2580   56.203   1.3271   57.333   2.6388   55.059   2.6696   75.385   1.7502   73.854   1.8073 1.531151 2.515914 
1 1 1   -9    1   38 o  121.894   1.6558  151.760   2.8431  140.105   5.7815  163.037   5.5941  117.153   2.4675  126.634   2.2088 -9.481491 3.311678 
1 1 1   -9    1   39 o   34.350   1.7108   12.096   0.8278   12.288   1.5852   11.886   1.7326   34.680   2.2854   34.020   2.5464 0.6597404 3.421605 
1 1 1   -9    1   40 o   25.702   2.6587   7.2891   0.8994   5.7846   1.9476   8.5801   1.6712   22.692   4.4502   28.712   2.9103 -6.020039 5.317325 
1 1 1   -9    1   41 o   9.1319   2.7894  -0.9742   0.7437   1.2933   1.6097  -2.9215   1.3824   12.110   4.6760   6.1543   3.0427 5.955256 5.578832 
1 1 1   -9    1   42 o   48.697   1.6580   24.579   1.1404   26.232   2.3009   22.954   2.2610   50.365   2.2843   47.030   2.4038 3.334915 3.316024 
1 1 1   -9    1   43 o   14.492   3.4574   2.4474   0.8433   2.7126   1.6927   2.1842   1.6804   15.111   4.9047   13.874   4.8742 1.236852 6.914742 
1 1 1   -9    1   44 o   26.029   2.5565   7.4962   0.8925   5.1640   1.6220   10.350   1.9845   21.163   3.9784   30.895   3.2117 -9.731794 5.112983 
1 1 1   -9    2    1 f  358.271   3.1743  1282.45   16.059  1363.14   33.546  1208.36   30.806  369.059   4.5448  347.482   4.4327 21.57709 6.348598 
1 1 1   -9    2    2 o  212.686   2.2409  451.534   6.7266  483.671   14.153  422.424   12.819  219.882   3.2183  205.491   3.1192 14.39020 4.481816 
1 1 1   -9    2    3 f  233.883   2.2651  546.782   7.4865  569.017   15.440  525.852   14.534  238.495   3.2369  229.272   3.1695 9.222458 4.530299 
1 1 1   -9    2    4 o  612.441   10.539   0.0000   0.0000  ?   ?   3765.41  129.085  ?   ?   612.441   10.539      ?      ? 
1 1 1   -9    2    5 o  261.707   2.5611  684.931   9.4668  676.310   18.328  694.143   19.581  260.007   3.5244  263.406   3.7169 -3.399658 5.122176 
1 1 1   -9    2    6 o  307.544   3.3033  939.256   12.568  970.880   36.087  922.358   19.283  311.432   5.7937  303.657   3.1751 7.774475 6.606675 
1 1 1   -9    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    2    8 o  323.160   2.9940  1044.67   13.678  1035.22   26.846  1054.47   27.885  321.674   4.1729  324.647   4.2946 -2.972382 5.988032 
1 1 1   -9    2    9 o  364.976   3.9719  1339.55   19.875  1378.98   35.122  1288.15   45.785  371.237   4.7304  358.715   6.3818 12.52158 7.943830 
1 1 1   -9    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    2   13 o  189.915   1.9210  355.065   5.0745  420.283   11.790  305.787   8.9088  204.981   2.8760  174.850   2.5476 30.13162 3.842025 
1 1 1   -9    2   14 o  232.118   2.2188  528.319   7.1184  631.763   16.973  453.596   12.260  251.293   3.3771  212.943   2.8788 38.34938 4.437585 
1 1 1   -9    2   15 o  251.912   2.4113  634.425   8.5749  695.208   17.725  577.465   16.610  263.592   3.3623  240.232   3.4571 23.36028 4.822529 
1 1 1   -9    2   16 o  195.515   2.0435  381.707   5.6353  364.984   10.694  400.337   11.913  191.000   2.7994  200.030   2.9779 -9.030136 4.087068 
1 1 1   -9    2   17 o  258.430   3.3599  668.427   17.366  668.427   17.366  ?   ?   258.430   3.3599  ?   ?       ?      ? 
1 1 1   -9    2   18 o  214.531   2.1079  456.561   6.3440  388.807   11.585  538.580   14.024  197.096   2.9388  231.966   3.0228 -34.87015 4.215889 
1 1 1   -9    2   19 o  165.796   1.7967  275.005   4.2026  273.021   8.0640  277.165   8.7767  165.176   2.4410  166.416   2.6370 -1.239288 3.593364 
1 1 1   -9    2   20 o  147.544   1.7096  218.174   3.5561  225.650   6.8936  210.208   7.3451  150.165   2.2953  144.924   2.5341 5.240524 3.419126 
1 1 1   -9    2   21 o   64.258   1.1632   41.025   1.0468   50.531   2.2886   33.012   1.9292   71.072   1.6101   57.444   1.6792 13.62792 2.326407 
1 1 1   -9    2   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    2   23 o  100.736   1.3508  101.609   1.9223   96.114   3.8431  107.108   3.8461   98.007   1.9606  103.464   1.8587 -5.457153 2.701609 
1 1 1   -9    2   24 o  207.521   2.1029  430.763   6.1629  410.038   11.843  453.252   12.850  202.330   2.9265  212.713   3.0205 -10.38347 4.205750 
1 1 1   -9    2   25 o   24.824   1.7126   6.0667   0.5919   4.8107   1.0476   7.6984   1.3609   21.920   2.3895   27.728   2.4540 -5.808029 3.425214 
1 1 1   -9    2   26 o  141.071   1.6883  199.042   3.3636  213.661   6.9919  185.490   6.4819  146.055   2.3936  136.087   2.3815 9.967422 3.376525 
1 1 1   -9    2   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    2   28 o   99.968   1.3339   98.630   1.8606   81.380   3.3085  120.797   4.2516   90.134   1.8354  109.803   1.9360 -19.66920 2.667724 
1 1 1   -9    2   29 o   79.999   1.2567   64.004   1.4190   68.140   2.9829   60.251   2.7064   82.456   1.8088   77.542   1.7451 4.914032 2.513412 
1 1 1   -9    2   30 o   90.260   1.2403   81.255   1.5730   96.206   3.3915   68.321   2.9338   97.968   1.7309   82.553   1.7769 15.41478 2.480617 
1 1 1   -9    2   31 o   91.044   1.3953   83.174   1.7957   79.617   3.5267   86.864   3.6587   89.061   1.9799   93.028   1.9665 -3.967316 2.790539 
1 1 1   -9    2   32 f   21.305   2.5354   4.7000   0.7406   4.2179   1.5206   5.1579   1.4438   20.031   3.9359   22.580   3.1972 -2.548372 5.070868 
1 1 1   -9    2   33 o   45.156   1.2834   20.483   0.8184   22.149   1.6681   18.877   1.6067   46.963   1.7760   43.348   1.8532 3.615166 2.566774 
1 1 1   -9    2   34 o   25.416   2.0611   6.5212   0.7364   5.5019   1.3824   7.6831   1.5759   23.293   2.9674   27.539   2.8613 -4.245857 4.122224 
1 1 1   -9    2   35 o   31.652   1.6133   10.133   0.7207   10.426   1.4070   9.8242   1.4776   32.136   2.1891   31.168   2.3704 0.9672928 3.226608 
1 1 1   -9    2   36 o   29.560   1.7330   8.8521   0.7212   8.5647   1.3548   9.1791   1.5421   29.069   2.3302   30.051   2.5659 -0.9819221 3.466064 
1 1 1   -9    2   37 o   53.823   1.4916   29.464   1.1284   26.729   2.3101   32.075   2.2057   51.324   2.2505   56.322   1.9581 -4.997444 2.983147 
1 1 1   -9    2   38 o   52.273   1.4492   27.500   1.0626   24.640   1.9354   30.981   2.3562   49.315   1.9623   55.231   2.1330 -5.916752 2.898334 
1 1 1   -9    2   39 o   76.132   1.3342   58.704   1.4302   61.001   3.0566   56.685   2.6880   77.477   1.9726   74.787   1.7971 2.689606 2.668483 
1 1 1   -9    2   40 o   17.275   3.5283   3.3759   0.9198   4.6141   2.0367   2.3562   1.6773   19.904   5.0947   14.646   4.8826 5.258070 7.056590 
1 1 1   -9    2   41 o   22.546   2.7332   5.6250   0.8243   3.3208   1.5206   8.3528   1.8002   16.993   4.4296   28.100   3.2031 -11.10785 5.466413 
1 1 1   -9    2   42 o   67.418   1.4966   46.746   1.4223   47.803   3.0013   45.794   2.7034   68.060   2.2049   66.777   2.0242 1.282570 2.993158 
1 1 1   -9    2   43 o   21.423   3.2465   5.3248   0.9348   4.5251   1.6189   6.4174   2.2118   19.755   4.2211   23.092   4.9337 -3.336346 6.492997 
1 1 1   -9    2   44 o   30.279   2.3742   9.9989   1.0126   8.7275   1.9415   11.385   2.1166   28.205   3.4418   32.353   3.2712 -4.147596 4.748300 
1 1 1   -9    3    1 o  538.280   8.7837   0.0000   0.0000  ?   ?   2905.84   94.562  ?   ?   538.280   8.7837      ?      ? 
1 1 1   -9    3    2 o  212.335   2.0932  449.847   6.2710  490.881   13.222  412.827   11.929  221.522   2.9843  203.149   2.9359 18.37262 4.186385 
1 1 1   -9    3    3 o  591.984   9.8026  3516.52  116.060  3516.52  116.060  ?   ?   591.984   9.8026  ?   ?       ?      ? 
1 1 1   -9    3    4 f  135.410   1.5304  183.412   2.9293  184.808   5.7723  181.973   5.9474  135.934   2.1232  134.886   2.2046 1.047638 3.060752 
1 1 1   -9    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    3    6 o  687.670   11.166   0.0000   0.0000  ?   ?   4746.33  153.569  ?   ?   687.670   11.166      ?      ? 
1 1 1   -9    3    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    3    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    3    9 o  230.566   2.6321  539.333   7.6979  560.732   12.313  503.636   20.539  236.777   2.6000  224.356   4.5774 12.42049 5.264298 
1 1 1   -9    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    3   13 o  255.725   2.4871  653.363   8.9794  629.139   17.212  679.784   18.773  250.779   3.4318  260.672   3.6009 -9.893356 4.974284 
1 1 1   -9    3   14 o  201.459   1.9163  406.071   5.4556  410.529   10.718  401.449   11.111  202.587   2.6453  200.331   2.7733 2.255936 3.832600 
1 1 1   -9    3   15 o  189.803   1.9801  358.936   5.2951  394.079   11.354  328.224   9.9226  198.472   2.8604  181.134   2.7390 17.33760 3.960294 
1 1 1   -9    3   16 o  126.135   1.9788  159.139   4.9920  159.139   4.9920  ?   ?   126.135   1.9788  ?   ?       ?      ? 
1 1 1   -9    3   17 o   67.531   1.6126   45.613   2.1780   45.613   2.1780  ?   ?    67.531   1.6126  ?   ?       ?      ? 
1 1 1   -9    3   18 o   90.963   1.2788   82.792   1.6443   79.823   3.2840   85.770   3.2932   89.328   1.8381   92.597   1.7782 -3.269058 2.557517 
1 1 1   -9    3   19 o  141.863   1.5635  200.061   3.1020  216.567   6.9396  186.719   5.6095  147.114   2.3586  136.612   2.0531 10.50267 3.126987 
1 1 1   -9    3   20 o   45.401   1.2491   20.434   0.7882   18.948   1.3947   22.364   1.8125   43.522   1.6023   47.279   1.9168 -3.757221 2.498271 
1 1 1   -9    3   21 o  197.440   1.9921  390.194   5.5604  406.226   11.302  374.667   10.946  201.432   2.8054  193.448   2.8291 7.984482 3.984189 
1 1 1   -9    3   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    3   23 o  368.132   3.3153  1358.68   17.244  1291.19   33.368  1430.86   35.684  358.692   4.6513  377.573   4.7255 -18.88028 6.630634 
1 1 1   -9    3   24 o  352.952   3.2023  1250.37   15.981  1281.51   32.425  1220.10   31.513  357.281   4.5377  348.622   4.5196 8.659180 6.404508 
1 1 1   -9    3   25 o  136.573   1.5007  185.362   2.8661  202.460   6.4266  171.599   5.1732  142.208   2.2596  130.939   1.9754 11.26881 3.001354 
1 1 1   -9    3   26 o   97.287   1.3428   93.211   1.8187   78.920   3.2010  112.014   4.2117   88.796   1.8025  105.778   1.9908 -16.98161 2.685567 
1 1 1   -9    3   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    3   28 o  130.738   1.4517  170.093   2.6506  184.495   5.9689  158.589   4.7677  135.660   2.1999  125.816   1.8947 9.844223 2.903402 
1 1 1   -9    3   29 o   88.035   1.3075   77.443   1.6231   85.865   3.4376   69.909   3.0751   92.555   1.8570   83.515   1.8410 9.039383 2.614957 
1 1 1   -9    3   30 o   77.691   1.2504   60.527   1.3732   58.242   2.7402   62.822   2.7525   76.217   1.7976   79.164   1.7385 -2.946938 2.500770 
1 1 1   -9    3   31 o   72.890   1.2197   53.247   1.2531   54.033   2.6419   52.537   2.3839   73.392   1.7999   72.387   1.6466 1.004662 2.439431 
1 1 1   -9    3   32 o   41.833   1.6727   17.547   0.9775   13.627   1.8186   22.103   2.1135   36.787   2.4718   46.878   2.2543 -10.09085 3.345402 
1 1 1   -9    3   33 o   17.426   2.7384   3.2279   0.6587   2.8170   1.3455   3.6219   1.2902   16.284   4.1249   18.568   3.6030 -2.283720 5.476851 
1 1 1   -9    3   34 o   63.139   1.3013   40.094   1.1582   40.320   2.2180   39.847   2.4238   63.341   1.7508   62.936   1.9256 0.4052353 2.602569 
1 1 1   -9    3   35 o   37.433   1.4836   14.084   0.7779   17.308   1.6742   11.287   1.4531   41.431   2.0205   33.436   2.1729 7.995564 2.967154 
1 1 1   -9    3   36 o   68.927   1.3995   47.946   1.3618   46.998   2.6204   48.971   2.8355   68.238   1.9200   69.615   2.0365 -1.376884 2.798929 
1 1 1   -9    3   37 o   71.459   1.2804   51.211   1.2858   57.585   2.8170   45.859   2.3654   75.501   1.8656   67.416   1.7544 8.084824 2.560867 
1 1 1   -9    3   38 o   32.099   2.1379   10.750   0.9390   11.591   1.6896   9.6983   2.1135   33.682   2.5082   30.517   3.4628 3.164188 4.275777 
1 1 1   -9    3   39 o   78.907   1.3789   62.952   1.5294   68.281   3.3331   58.432   2.8262   81.924   2.0343   75.891   1.8620 6.033119 2.757804 
1 1 1   -9    3   40 o   28.804   2.2418   8.6173   0.9040   6.9857   1.6497   10.595   1.9999   25.805   3.1964   31.804   3.1440 -5.999254 4.483537 
1 1 1   -9    3   41 o   18.720   3.5244   4.1768   0.9581   4.7339   1.7050   3.4621   2.1873   20.397   4.3124   17.044   5.5756 3.352459 7.048733 
1 1 1   -9    3   42 o   11.739   3.4415   0.8899   0.9164   0.5929   2.2518   1.0936   1.5452   12.002   5.1702   11.476   4.5437 0.5269232 6.883062 
1 1 1   -9    3   43 o   21.565   3.2682   5.4234   0.9530   4.4943   1.6835   6.6355   2.1965   19.562   4.4085   23.569   4.8260 -4.007645 6.536434 
1 1 1   -9    3   44 f   27.623   2.2829   8.3299   0.8792   6.7092   1.7326   9.9994   1.7848   24.679   3.5103   30.566   2.9196 -5.886940 4.565761 
1 1 1   -9    4    1 o  283.058   2.6521  801.195   10.586  792.026   20.208  811.284   22.232  281.364   3.5910  284.753   3.9037 -3.388214 5.304202 
1 1 1   -9    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    4    3 o  455.354   4.1786  2074.36   26.867  2124.75   55.907  2027.75   51.723  460.659   6.0682  450.050   5.7464 10.60941 8.357265 
1 1 1   -9    4    4 f  540.931   5.6141  2912.47   40.495  2834.14   67.080  3031.78  102.175  532.021   6.3043  549.841   9.2913 -17.81995 11.22818 
1 1 1   -9    4    5 o  318.596   2.9639  1015.77   13.351  1034.27   26.560  997.069   26.843  321.516   4.1305  315.676   4.2517 5.839294 5.927728 
1 1 1   -9    4    6 o  359.051   4.0035  1269.08   18.869  1386.94   49.852  1197.31   30.361  372.176   6.6974  345.925   4.3883 26.25095 8.007033 
1 1 1   -9    4    7 o  542.257   5.5221  2954.47   41.361  3020.54   74.100  2870.99   93.616  549.255   6.7455  535.259   8.7449 13.99524 11.04423 
1 1 1   -9    4    8 o  403.588   3.5507  1628.75   20.253  1702.76   41.641  1558.67   39.432  412.507   5.0473  394.670   4.9956 17.83679 7.101490 
1 1 1   -9    4    9 o  480.852   4.6642  2298.65   28.707  2252.25   45.413  2378.38   78.032  474.434   4.7861  487.271   8.0070 -12.83716 9.328387 
1 1 1   -9    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    4   11 o  585.920   6.1653  3351.03   46.158  3106.00   71.793  3792.23  129.270  556.989   6.4447  614.852   10.512 -57.86316 12.33052 
1 1 1   -9    4   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    4   13 o  260.678   2.4896  679.182   9.1673  730.576   18.920  630.875   17.784  270.237   3.5007  251.120   3.5409 19.11687 4.979252 
1 1 1   -9    4   14 o  378.483   3.3039  1431.10   17.654  1527.93   36.987  1342.69   33.774  390.703   4.7334  366.263   4.6106 24.43994 6.607719 
1 1 1   -9    4   15 o  713.567   8.4340  5101.42   84.401  4747.07  154.276  5529.44  186.347  686.669   11.234  740.464   12.583 -53.79510 16.86801 
1 1 1   -9    4   16 o   24.015   1.5172   5.7615   0.4895   3.3423   0.8724   8.8535   1.1151   18.279   2.3865   29.752   1.8741 -11.47277 3.034402 
1 1 1   -9    4   17 o  250.734   2.4457  627.966   8.6426  656.575   18.374  602.557   16.318  256.105   3.5871  245.362   3.3254 10.74355 4.891383 
1 1 1   -9    4   18 o  174.951   1.8349  306.555   4.5317  297.861   9.2836  314.846   8.8535  172.521   2.6906  177.381   2.4956 -4.860107 3.669776 
1 1 1   -9    4   19 o   56.591   1.1159   32.045   0.8732   31.949   1.9876   32.121   1.5575   56.513   1.7585   56.669   1.3742 -0.1559792 2.231783 
1 1 1   -9    4   20 o  131.631   1.5811  173.906   2.9281  184.176   5.6648  162.917   6.0611  135.671   2.0877  127.590   2.3752 8.080887 3.162271 
1 1 1   -9    4   21 o  192.774   2.0438  372.364   5.5603  380.344   10.810  363.912   11.449  194.912   2.7731  190.636   3.0029 4.275864 4.087535 
1 1 1   -9    4   22 o  253.786   3.0008  648.304   10.393  628.614   24.299  663.020   18.162  250.306   4.8540  257.266   3.5297 -6.959625 6.001663 
1 1 1   -9    4   23 o   42.178   1.3646   17.656   0.8053   16.128   1.4531   19.556   1.8063   40.149   1.8096   44.207   2.0430 -4.058411 2.729223 
1 1 1   -9    4   24 o  168.786   1.7510  285.303   4.1774  280.120   8.4511  290.368   8.2606  167.266   2.5262  170.306   2.4252 -3.040359 3.501945 
1 1 1   -9    4   25 o   45.974   1.2354   21.132   0.8026   22.121   1.6558   20.201   1.5575   47.017   1.7609   44.931   1.7332 2.086189 2.470773 
1 1 1   -9    4   26 o  164.908   1.7978  272.122   4.1881  289.318   8.6815  256.094   8.0916  169.934   2.5544  159.882   2.5305 10.05183 3.595578 
1 1 1   -9    4   27 o  119.850   1.8611  143.853   3.1489  138.575   6.0334  149.615   6.5864  117.561   2.5661  122.138   2.6963 -4.576637 3.722183 
1 1 1   -9    4   28 o   56.380   1.1422   31.552   0.8993   39.942   1.9907   24.637   1.6404   63.159   1.5759   49.601   1.6537 13.55815 2.284306 
1 1 1   -9    4   29 o   61.418   1.2056   37.354   1.0361   44.596   2.3316   31.562   1.8647   66.710   1.7476   56.126   1.6612 10.58365 2.411144 
1 1 1   -9    4   30 o   48.922   1.4636   24.048   1.0098   21.636   1.9937   26.524   2.0459   46.427   2.1472   51.418   1.9895 -4.990803 2.927222 
1 1 1   -9    4   31 f   49.150   1.3338   24.050   0.9203   28.269   2.0214   20.524   1.6896   53.074   1.9043   45.226   1.8680 7.847679 2.667521 
1 1 1   -9    4   32 o   80.702   1.3080   65.217   1.4865   68.502   3.1826   62.337   2.7894   82.591   1.9267   78.813   1.7696 3.778351 2.616059 
1 1 1   -9    4   33 o   10.078   2.7452   0.3005   0.6295   1.3763   1.0967  -1.1489   1.4776   11.890   3.9481   8.2665   3.8154 3.623384 5.490382 
1 1 1   -9    4   34 o   49.639   1.2536   24.882   0.8740   28.090   1.7418   21.651   1.7541   52.882   1.6469   46.395   1.8904 6.487553 2.507165 
1 1 1   -9    4   35 o   19.774   3.1267   4.1515   0.8893   2.5098   1.6927   5.9689   1.8739   15.490   4.8925   24.058   3.8946 -8.567890 6.253325 
1 1 1   -9    4   36 o   69.744   1.3039   48.998   1.2841   46.845   2.4637   51.342   2.6819   68.158   1.8074   71.330   1.8799 -3.172478 2.607805 
1 1 1   -9    4   37 o   34.281   1.4982   11.951   0.7224   10.881   1.4746   12.979   1.4162   32.742   2.2518   35.820   1.9768 -3.078442 2.996382 
1 1 1   -9    4   38 o   34.147   1.9090   11.781   0.9074   15.240   2.0644   9.0685   1.6189   38.561   2.6768   29.733   2.7224 8.827967 3.817940 
1 1 1   -9    4   39 o   72.609   1.4309   53.724   1.4645   59.329   2.9553   48.218   2.9030   76.424   1.9335   68.794   2.1099 7.629265 2.861848 
1 1 1   -9    4   40 o   57.103   1.6170   33.323   1.3008   35.494   2.7832   31.417   2.4422   58.794   2.3669   55.411   2.2037 3.382904 3.234008 
1 1 1   -9    4   41 f   14.350   3.3128   2.3147   0.7740   2.0920   1.5268   2.5436   1.5698   13.783   4.6583   14.917   4.7115 -1.134273 6.625602 
1 1 1   -9    4   42 o   16.854   3.7164   3.4469   0.9717   3.7325   2.1596   3.2133   1.7664   17.350   5.5310   16.358   4.9652 0.9919567 7.432718 
1 1 1   -9    4   43 o   27.575   2.0833   8.0952   0.8098   8.2237   1.5606   7.9565   1.6835   27.883   2.7984   27.266   3.0871 0.6178360 4.166696 
1 1 1   -9    4   44 o   57.166   1.8754   34.603   1.5153   35.786   3.0228   33.414   3.0382   58.212   2.5964   56.120   2.7069 2.091228 3.750803 
1 1 1   -9    5    1 o  478.688   5.9843  2299.23   40.449  2211.98   82.262  2383.63   79.577  469.704   8.7568  487.672   8.1589 -17.96765 11.96864 
1 1 1   -9    5    2 o  139.893   1.5948  194.773   3.0905  203.864   7.1025  187.770   5.4712  142.766   2.4874  137.020   1.9965 5.746170 3.189583 
1 1 1   -9    5    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    5    4 f  539.291   5.7419  2899.66   40.553  2979.73  105.581  2849.73   65.842  545.071   9.6851  533.511   6.1706 11.55920 11.48383 
1 1 1   -9    5    5 o  606.690   10.401  3692.51  126.198  3692.51  126.198  ?   ?   606.690   10.401  ?   ?       ?      ? 
1 1 1   -9    5    6 o  126.466   2.0627  153.967   3.1774  179.669   9.6891  141.426   4.7278  134.016   3.6149  118.916   1.9879 15.10020 4.125422 
1 1 1   -9    5    7 o  455.365   3.9451  2075.48   25.400  2060.09   51.296  2090.57   50.313  453.688   5.6532  457.043   5.5042 -3.354797 7.890216 
1 1 1   -9    5    8 o  243.832   2.3264  594.193   8.0157  568.578   15.554  621.431   16.540  238.415   3.2619  249.249   3.3179 -10.83386 4.652752 
1 1 1   -9    5    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    5   11 o  354.640   3.2223  1243.44   15.866  1396.30   36.827  1127.74   27.875  373.543   4.9294  335.736   4.1514 37.80643 6.444625 
1 1 1   -9    5   12 o  531.995   6.4155  2821.58   47.978  2587.57   88.566  3098.20  104.694  508.108   8.7152  555.882   9.4169 -47.77390 12.83095 
1 1 1   -9    5   13 o  392.834   3.4657  1539.97   19.191  1644.67   40.901  1447.42   36.154  405.367   5.0449  380.300   4.7534 25.06656 6.931493 
1 1 1   -9    5   14 o  591.113   4.9491  3501.20   41.366  3409.64   81.715  3595.07   83.773  583.286   7.0047  598.939   6.9935 -15.65247 9.898225 
1 1 1   -9    5   15 o  496.446   5.8418  2469.24   58.002  2469.24   58.002  ?   ?   496.446   5.8418  ?   ?       ?      ? 
1 1 1   -9    5   16 o  277.268   2.5167  764.728   9.8130  859.081   21.381  684.690   18.137  292.973   3.6490  261.563   3.4671 31.41031 5.033446 
1 1 1   -9    5   17 o   59.680   1.1144   35.502   0.9282   36.925   2.0736   34.348   1.6804   60.759   1.7064   58.602   1.4337 2.156746 2.228770 
1 1 1   -9    5   18 o  260.325   2.6219  675.703   9.6147  607.318   18.008  754.037   20.628  246.261   3.6563  274.389   3.7590 -28.12753 5.243897 
1 1 1   -9    5   19 o   30.758   1.2909   9.6030   0.5476   10.795   1.0199   8.2207   1.1827   32.851   1.5523   28.664   2.0630 4.186623 2.581832 
1 1 1   -9    5   20 o   15.846   2.1043   2.8210   0.4788   4.9705   0.9308   0.5437   0.9861   22.288   2.0882   9.4040   3.6540 12.88390 4.208541 
1 1 1   -9    5   21 o  246.698   2.4539  606.066   8.4962  662.338   18.712  559.263   15.563  257.102   3.6389  236.294   3.2931 20.80830 4.907772 
1 1 1   -9    5   22 o   49.923   2.1642   24.938   1.5232   22.023   2.9399   28.072   3.1611   46.896   3.1345   52.950   2.9850 -6.053329 4.328394 
1 1 1   -9    5   23 o  107.557   1.3811  115.798   2.0992  117.587   4.1318  113.950   4.2670  108.404   1.9058  106.710   1.9993 1.693123 2.762121 
1 1 1   -9    5   24 o   73.521   1.1855   52.600   1.2022   69.252   2.8969   40.787   2.0552   83.193   1.7411   63.849   1.6094 19.34478 2.370965 
1 1 1   -9    5   25 o  145.517   1.6023  211.329   3.2867  227.822   7.0072  196.758   6.1901  150.843   2.3227  140.191   2.2077 10.65207 3.204522 
1 1 1   -9    5   26 o   73.552   1.1202   53.792   1.1571   59.548   2.5436   48.989   2.1228   77.136   1.6488   69.969   1.5169 7.167694 2.240435 
1 1 1   -9    5   27 o  109.263   1.3951  118.672   2.1397  106.042   3.9107  133.930   4.7247  102.899   1.9002  115.627   2.0431 -12.72789 2.790195 
1 1 1   -9    5   28 o   67.298   1.1850   45.363   1.1274   43.589   2.2395   47.161   2.2702   65.971   1.6973   68.624   1.6541 -2.653053 2.369997 
1 1 1   -9    5   29 o   58.949   1.2910   34.752   1.0735   38.618   2.2548   31.239   2.0490   62.071   1.8163   55.826   1.8352 6.245567 2.582048 
1 1 1   -9    5   30 o   62.622   1.2623   39.111   1.1118   43.054   2.4177   35.755   2.0582   65.522   1.8449   59.721   1.7232 5.800999 2.524511 
1 1 1   -9    5   31 o  117.670   1.4431  138.271   2.3865  127.082   4.3991  151.539   5.2163  112.516   1.9549  122.824   2.1235 -10.30828 2.886291 
1 1 1   -9    5   32 o   36.696   1.5264   13.732   0.7714   17.768   1.5790   9.8765   1.5084   42.068   1.8767   31.323   2.4077 10.74479 3.052748 
1 1 1   -9    5   33 o   34.883   1.4936   11.798   0.6985   9.9656   1.1305   14.761   1.8278   31.498   1.7946   38.269   2.3882 -6.770741 2.987272 
1 1 1   -9    5   34 o   35.189   1.6393   12.496   0.8156   12.300   1.6404   12.690   1.6220   34.910   2.3495   35.468   2.2866 -0.5579453 3.278540 
1 1 1   -9    5   35 o   91.621   1.4394   84.554   1.8592   87.371   3.9322   82.028   3.5267   93.035   2.1133   90.207   1.9548 2.828415 2.878700 
1 1 1   -9    5   36 o   74.129   1.3050   55.374   1.3641   49.094   2.6235   62.177   2.8416   69.743   1.8808   78.515   1.8096 -8.772018 2.610002 
1 1 1   -9    5   37 o   53.623   1.3922   29.093   1.0546   29.258   2.0582   28.920   2.1627   53.796   1.9130   53.450   2.0231 0.3459015 2.784321 
1 1 1   -9    5   38 o   44.803   1.5131   20.500   0.9464   19.139   2.0306   21.688   1.7725   43.332   2.3431   46.273   1.9153 -2.941776 3.026282 
1 1 1   -9    5   39 o   71.110   1.4473   51.356   1.4524   48.092   2.7648   54.967   3.0597   68.758   2.0105   73.463   2.0825 -4.705246 2.894644 
1 1 1   -9    5   40 o   28.837   2.4845   8.8079   0.9977   8.8566   1.8217   8.7490   2.2057   29.090   3.1312   28.584   3.8582 0.5052433 4.968928 
1 1 1   -9    5   41 o   56.559   1.3488   32.576   1.0743   34.348   2.3009   31.024   2.0152   57.949   1.9853   55.169   1.8264 2.780521 2.697637 
1 1 1   -9    5   42 o   39.622   1.8843   16.420   1.0529   14.801   1.9968   18.226   2.2272   37.567   2.6576   41.678   2.6719 -4.110497 3.768590 
1 1 1   -9    5   43 o   24.966   2.8776   7.3506   0.9315   4.3776   1.8831   10.260   1.8432   18.914   4.9289   31.019   2.9711 -12.10508 5.755161 
1 1 1   -9    5   44 o   29.991   3.6398   11.351   1.2180   12.208   1.8555   9.7137   3.5451   33.887   2.7377   26.095   6.7453 7.792004 7.279681 
1 1 1   -9    6    1 o  519.219   4.3955  2693.32   32.165  2578.67   60.700  2822.55   68.423  507.515   5.9801  530.923   6.4437 -23.40817 8.791083 
1 1 1   -9    6    2 o  627.860   10.698  3956.43  134.339  3956.43  134.339  ?   ?   627.860   10.698  ?   ?       ?      ? 
1 1 1   -9    6    3 o  613.119   7.3128  3770.81   63.379  3815.45  129.454  3727.99  124.170  616.642   10.497  609.595   10.185 7.047729 14.62557 
1 1 1   -9    6    4 o  458.065   4.9818  2115.49   30.814  2019.50   73.516  2184.75   53.050  448.941   8.1877  467.189   5.6776 -18.24744 9.963627 
1 1 1   -9    6    5 o  128.177   2.0038  156.219   2.8292  185.223   9.9471  144.691   3.9537  136.071   3.6551  120.283   1.6435 15.78785 4.007618 
1 1 1   -9    6    6 o  346.965   3.8988  1153.07   15.432  1347.69   51.610  1070.06   22.014  366.863   7.0339  327.067   3.3654 39.79611 7.797526 
1 1 1   -9    6    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    6    8 o  370.888   4.1337  1371.73   21.197  1336.15   37.460  1418.11   48.826  365.406   5.1258  376.369   6.4865 -10.96271 8.267306 
1 1 1   -9    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    6   12 o  473.167   4.0146  2241.23   26.858  2254.06   53.182  2228.14   54.261  474.541   5.6036  471.793   5.7505 2.747864 8.029193 
1 1 1   -9    6   13 o  346.367   3.1971  1199.47   15.633  1168.70   30.010  1232.93   32.631  341.742   4.3908  350.993   4.6484 -9.250641 6.394230 
1 1 1   -9    6   14 o  169.481   1.8140  286.938   4.3338  279.189   8.2176  295.585   9.1699  167.066   2.4594  171.897   2.6673 -4.831146 3.628077 
1 1 1   -9    6   15 o  136.200   1.9600   0.0000   0.0000  ?   ?   185.546   5.3391  ?   ?   136.200   1.9600      ?      ? 
1 1 1   -9    6   16 o  228.442   2.2311  522.372   7.2046  505.172   14.426  539.532   14.392  224.681   3.2103  232.202   3.0991 -7.520935 4.462140 
1 1 1   -9    6   17 o  170.046   1.8024  287.827   4.3093  314.502   9.3880  265.193   7.9657  177.287   2.6477  162.804   2.4464 14.48256 3.604881 
1 1 1   -9    6   18 o   44.773   1.0286   20.051   0.6513   20.069   1.2995   20.032   1.3056   44.794   1.4505   44.752   1.4587 0.4122162E-01 2.057110 
1 1 1   -9    6   19 o  202.883   2.0492  410.948   5.8256  425.862   12.780  398.453   10.706  206.242   3.0982  199.525   2.6829 6.717743 4.098344 
1 1 1   -9    6   20 o  239.976   2.4024  573.840   8.0596  610.557   17.990  544.039   14.601  246.866   3.6436  233.087   3.1321 13.77899 4.804804 
1 1 1   -9    6   21 o  294.023   2.6227  866.167   10.904  882.708   22.082  850.031   21.541  296.794   3.7200  291.252   3.6980 5.541687 5.245327 
1 1 1   -9    6   22 o  262.157   3.3031  689.057   12.239  671.975   23.863  707.042   25.126  258.834   4.6098  265.480   4.7322 -6.646210 6.606297 
1 1 1   -9    6   23 o  142.960   1.6008  204.116   3.2208  197.007   6.0334  212.257   6.9089  140.302   2.1502  145.618   2.3723 -5.315887 3.201699 
1 1 1   -9    6   24 o   82.665   1.3138   68.197   1.5239   70.902   3.3239   65.907   2.8140   84.171   1.9745   81.159   1.7336 3.011978 2.627549 
1 1 1   -9    6   25 o  173.095   1.9125  299.110   4.6658  324.243   9.9656  276.984   8.7736  179.901   2.7697  166.289   2.6381 13.61247 3.825023 
1 1 1   -9    6   26 o  100.550   1.3648  100.716   1.9263  108.371   4.2271   94.307   3.5389  104.036   2.0315   97.063   1.8230 6.973274 2.729558 
1 1 1   -9    6   27 o  113.613   1.4741  128.843   2.3605  117.688   4.4390  141.512   5.0411  108.384   2.0478  118.841   2.1210 -10.45686 2.948223 
1 1 1   -9    6   28 o   53.868   1.3422   29.046   1.0211   26.834   1.9784   31.405   2.1105   51.750   1.9115   55.986   1.8848 -4.236080 2.684435 
1 1 1   -9    6   29 o  118.983   1.4291  141.985   2.4046  142.891   4.8015  141.075   4.8169  119.365   2.0113  118.601   2.0307 0.7640610 2.858149 
1 1 1   -9    6   30 o  104.679   1.4867  109.131   2.1417  103.784   3.7202  116.386   5.0473  101.729   1.8285  107.629   2.3448 -5.900085 2.973420 
1 1 1   -9    6   31 o  106.782   1.3739  114.479   2.0744  116.871   4.1472  112.085   4.1503  107.903   1.9217  105.662   1.9639 2.241394 2.747745 
1 1 1   -9    6   32 o   53.028   1.4667   28.137   1.0937   30.296   2.3747   26.293   2.0275   54.895   2.1629   51.162   1.9815 3.732849 2.933346 
1 1 1   -9    6   33 o   63.108   1.3594   40.205   1.1976   38.059   2.5866   42.056   2.2303   61.500   2.1029   64.715   1.7231 -3.214497 2.718741 
1 1 1   -9    6   34 o   42.407   1.3624   18.116   0.7938   18.223   1.3978   17.974   1.8371   42.590   1.6410   42.224   2.1754 0.3657951 2.724897 
1 1 1   -9    6   35 o   22.803   2.3237   5.4990   0.7064   6.9059   1.3947   4.0550   1.4316   26.078   2.6741   19.528   3.8010 6.550215 4.647396 
1 1 1   -9    6   36 o   70.409   1.5381   49.927   1.5238   44.522   2.8293   56.236   3.3024   66.319   2.1331   74.499   2.2164 -8.179268 3.076133 
1 1 1   -9    6   37 o   21.354   2.8232   5.0409   0.7895   5.9474   1.3916   3.8523   1.8248   24.083   2.8892   18.625   4.8511 5.457844 5.646356 
1 1 1   -9    6   38 o   42.153   1.5696   18.062   0.9288   18.343   2.0060   17.821   1.7295   42.408   2.3651   41.898   2.0640 0.5103188 3.139100 
1 1 1   -9    6   39 o   92.126   1.4409   86.386   1.8763   86.606   3.8277   86.176   3.6803   92.210   2.0755   92.042   1.9992 0.1686935 2.881799 
1 1 1   -9    6   40 o   58.209   1.5178   34.950   1.2180   37.543   2.2211   31.801   2.6972   60.794   1.8267   55.624   2.4245 5.169769 3.035615 
1 1 1   -9    6   41 o   28.608   2.4091   8.7855   0.9653   9.6614   1.8739   7.8551   1.9907   30.244   3.0980   26.972   3.6903 3.272552 4.818267 
1 1 1   -9    6   42 o   12.644   3.2465   1.6563   0.7334   2.2303   1.7326   1.2349   1.2718   14.016   4.9468   11.273   4.2057 2.743357 6.492998 
1 1 1   -9    6   43 o   39.904   2.0901   16.999   1.1754   17.225   2.2579   16.755   2.4515   40.307   2.8009   39.500   3.1031 0.8079605 4.180233 
1 1 1   -9    6   44 o   46.716   2.7434   24.656   1.8074   23.857   3.7110   25.415   3.5236   45.727   4.0578   47.704   3.6931 -1.977581 5.486770 
1 1 1   -9    7    1 o  498.565   5.1924  2468.94   34.379  2389.72   56.540  2591.83   87.709  488.601   5.7859  508.530   8.6237 -19.92896 10.38488 
1 1 1   -9    7    2 o  440.980   5.4715  1946.94   34.098  1893.54   66.303  2003.48   70.201  434.770   7.6251  447.190   7.8492 -12.41992 10.94307 
1 1 1   -9    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    7    4 o  333.907   2.9591  1115.35   13.971  1101.95   27.565  1129.12   28.330  331.875   4.1529  335.939   4.2165 -4.064728 5.918271 
1 1 1   -9    7    5 o  668.776   11.075   0.0000   0.0000  ?   ?   4487.64  148.132  ?   ?   668.776   11.075      ?      ? 
1 1 1   -9    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    7    7 o  474.658   4.0982  2249.77   27.397  2353.93   58.558  2158.19   51.484  484.940   6.0377  464.375   5.5433 20.56500 8.196467 
1 1 1   -9    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    7   10 o  210.727   2.2564  452.773   6.4477  503.040   11.529  388.992   14.629  224.264   2.5704  197.190   3.7093 27.07410 4.512900 
1 1 1   -9    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    7   12 o  385.047   3.3887  1481.89   18.423  1539.80   38.468  1428.66   35.356  392.252   4.9034  377.843   4.6786 14.40863 6.777391 
1 1 1   -9    7   13 o  352.800   3.2427  1245.13   16.167  1271.88   33.251  1219.81   31.466  356.481   4.6638  349.119   4.5066 7.362610 6.485390 
1 1 1   -9    7   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    7   15 o  468.923   3.9911  2201.49   26.450  2311.06   54.359  2097.66   51.517  480.276   5.6591  457.569   5.6295 22.70706 7.982274 
1 1 1   -9    7   16 o   26.223   1.5290   6.9445   0.5420   10.168   1.1858   4.2301   0.9984   31.884   1.8595   20.563   2.4277 11.32088 3.058021 
1 1 1   -9    7   17 f   76.669   1.2894   57.957   1.3487   64.282   3.2901   53.563   2.2856   80.160   2.0522   73.179   1.5616 6.981239 2.578821 
1 1 1   -9    7   18 o  118.007   1.4781  139.021   2.4606  125.135   4.7002  154.279   5.1640  111.836   2.1014  124.179   2.0793 -12.34295 2.956198 
1 1 1   -9    7   19 o  185.588   1.8462  344.422   4.8400  355.839   10.036  333.788   9.3481  188.552   2.6614  182.623   2.5594 5.929443 3.692356 
1 1 1   -9    7   20 o  108.096   1.3197  116.798   2.0097  118.997   4.2578  114.831   3.8062  109.056   1.9521  107.135   1.7764 1.920822 2.639351 
1 1 1   -9    7   21 o   75.473   1.2232   56.781   1.3002   61.105   2.7924   53.013   2.4330   78.151   1.7866   72.795   1.6711 5.355965 2.446332 
1 1 1   -9    7   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    7   23 o  120.087   1.3449  144.602   2.2773  153.855   4.4851  135.057   4.6264  124.001   1.8085  116.172   1.9912 7.829071 2.689888 
1 1 1   -9    7   24 o  153.261   1.6983  234.846   3.6626  240.528   7.8305  229.853   6.8813  154.991   2.5261  151.531   2.2706 3.459839 3.396599 
1 1 1   -9    7   25 o  170.631   1.7825  291.486   4.2996  300.945   8.7890  282.427   8.4173  173.339   2.5352  167.924   2.5063 5.414612 3.564928 
1 1 1   -9    7   26 o  123.054   1.5539  152.087   2.6891  159.950   5.1732  143.576   5.6003  126.388   2.0466  119.720   2.3389 6.667755 3.107872 
1 1 1   -9    7   27 o   80.218   1.2907   63.961   1.4514   58.104   2.6388   71.120   3.2256   76.174   1.7321   84.262   1.9140 -8.088402 2.581429 
1 1 1   -9    7   28 o  102.119   1.2999  104.407   1.8756   98.160   3.6526  111.001   3.8554   98.981   1.8451  105.257   1.8314 -6.276741 2.599702 
1 1 1   -9    7   29 f   78.989   1.3340   62.158   1.4781   57.265   2.7003   68.075   3.2655   75.587   1.7862   82.391   1.9817 -6.804512 2.667914 
1 1 1   -9    7   30 o   27.006   1.7810   7.3129   0.6785   6.6693   1.2872   8.0302   1.4346   25.755   2.4989   28.258   2.5384 -2.503323 3.562037 
1 1 1   -9    7   31 f   76.098   1.3180   57.281   1.3988   48.839   2.4791   68.214   3.2102   69.769   1.7767   82.427   1.9473 -12.65839 2.636011 
1 1 1   -9    7   32 o   81.081   1.3015   65.284   1.4746   74.597   3.3423   57.932   2.6388   86.181   1.9391   75.980   1.7365 10.20170 2.603038 
1 1 1   -9    7   33 o   22.114   2.3272   5.0861   0.6968   5.6740   1.3210   4.4298   1.4746   23.689   2.7882   20.539   3.7270 3.149601 4.654497 
1 1 1   -9    7   34 o   25.354   1.7928   6.5803   0.6317   5.4036   1.2964   7.6984   1.2319   23.084   2.8079   27.624   2.2297 -4.539764 3.585536 
1 1 1   -9    7   35 o   98.715   1.5396   98.747   2.1062   96.028   4.7155  100.943   3.8062   97.362   2.4217  100.069   1.9018 -2.707535 3.079154 
1 1 1   -9    7   36 o   61.872   1.4010   38.704   1.2214   38.848   2.3316   38.544   2.5651   62.027   1.8795   61.718   2.0781 0.3094788 2.802000 
1 1 1   -9    7   37 f   40.079   1.7722   16.441   0.9984   14.491   2.0060   18.374   1.9876   37.654   2.6638   42.505   2.3381 -4.851292 3.544322 
1 1 1   -9    7   38 o   29.945   2.0912   9.2613   0.8723   9.3573   1.5944   9.1453   1.9261   30.211   2.6388   29.680   3.2449 0.5307503 4.182359 
1 1 1   -9    7   39 o   18.282   3.1330   3.8170   0.8038   3.0167   1.8278   4.4452   1.4346   16.337   5.0696   20.226   3.6827 -3.888657 6.266019 
1 1 1   -9    7   40 o   20.059   2.6659   4.5696   0.7250   2.3531   1.4500   6.7860   1.4500   14.551   4.5153   25.568   2.8356 -11.01698 5.331805 
1 1 1   -9    7   41 o   32.330   2.1553   11.050   0.9651   10.798   2.1596   11.253   1.7449   31.793   3.3964   32.866   2.6545 -1.073841 4.310689 
1 1 1   -9    7   42 o   12.905   3.3481   1.7662   0.7960   1.8094   1.4193   1.7111   1.8125   12.818   4.4818   12.991   4.9752 -0.1728935 6.696164 
1 1 1   -9    7   43 o   15.530   3.0434   2.2183   0.9477  -1.3486   1.8924   5.7969   1.8985   8.8789   4.1673   22.180   4.4364 -13.30150 6.086755 
1 1 1   -9    7   44 o   22.495   3.9508   6.6174   1.2499   6.0703   2.3747   7.2253   2.6388   21.578   5.4881   23.411   5.6846 -1.833586 7.901567 
1 1 1   -9    8    1 o  546.835   6.5976  2996.31   50.964  3047.72  105.323  2948.11   98.746  551.344   9.5515  542.325   9.1040 9.019775 13.19522 
1 1 1   -9    8    2 o  474.862   4.0105  2250.50   26.821  2136.47   50.289  2380.83   57.474  462.026   5.4422  487.698   5.8924 -25.67239 8.021069 
1 1 1   -9    8    3 o  576.206   6.9764  3328.79   56.810  3313.27  111.083  3345.04  116.275  574.863   9.6617  577.548   10.066 -2.684998 13.95273 
1 1 1   -9    8    4 o  537.056   6.4135  2881.00   48.486  3068.67  104.371  2718.19   90.553  553.286   9.4319  520.827   8.6932 32.45862 12.82706 
1 1 1   -9    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    8    6 o  398.577   4.0027  1614.69   20.308  1495.81   53.711  1686.97   32.655  386.512   6.9481  410.642   3.9761 -24.13004 8.005395 
1 1 1   -9    8    7 o  304.837   2.7402  929.713   11.802  871.225   23.267  989.924   23.952  295.104   3.9422  314.570   3.8072 -19.46573 5.480472 
1 1 1   -9    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    8   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    8   11 o  119.046   2.6283   0.0000   0.0000  ?   ?   141.748   6.2577  ?   ?   119.046   2.6283      ?      ? 
1 1 1   -9    8   12 o  149.899   1.6379  224.972   3.4540  220.699   7.2929  228.818   6.5618  148.544   2.4548  151.255   2.1691 -2.711136 3.275838 
1 1 1   -9    8   13 o  196.534   1.9655  384.491   5.4248  414.397   11.879  359.356   9.9840  203.530   2.9183  189.539   2.6338 13.99156 3.931084 
1 1 1   -9    8   14 o  109.318   1.2755  115.618   1.9024  147.637   4.7708   94.381   3.1642  121.493   1.9634   97.143   1.6286 24.35049 2.550945 
1 1 1   -9    8   15 o  361.089   4.5380  1305.53   32.772  1305.53   32.772  ?   ?   361.089   4.5380  ?   ?       ?      ? 
1 1 1   -9    8   16 o  228.145   2.2794  517.142   7.3064  453.104   13.437  593.464   16.014  212.781   3.1575  243.509   3.2882 -30.72890 4.558733 
1 1 1   -9    8   17 o  151.529   1.7132  228.911   3.6244  238.682   8.0916  220.984   6.5649  154.440   2.6197  148.619   2.2086 5.821014 3.426477 
1 1 1   -9    8   18 o   91.663   1.2109   83.444   1.5554   76.410   2.8262   92.052   3.4591   87.400   1.6169   95.926   1.8030 -8.526443 2.421771 
1 1 1   -9    8   19 o  149.374   1.6860  221.270   3.5322  192.713   6.4266  256.122   7.8428  138.772   2.3155  159.975   2.4513 -21.20290 3.371989 
1 1 1   -9    8   20 o  186.070   1.8360  346.307   4.8279  365.328   9.9256  328.292   9.4003  191.041   2.5978  181.099   2.5953 9.942184 3.672089 
1 1 1   -9    8   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    8   22 o   86.948   2.4591   0.0000   0.0000  ?   ?    75.669   4.2762  ?   ?    86.948   2.4591      ?      ? 
1 1 1   -9    8   23 o  260.720   2.5286  680.060   9.2944  653.451   17.593  709.862   19.704  255.346   3.4450  266.094   3.7024 -10.74832 5.057258 
1 1 1   -9    8   24 o  117.646   1.3799  138.506   2.2948  139.100   4.6756  137.933   4.5066  117.893   1.9830  117.400   1.9193 0.4927216 2.759726 
1 1 1   -9    8   25 o   10.465   2.6691   0.7861   0.5389   0.0676   1.1274   1.4438   1.0322   8.8453   3.7280   12.085   3.8208 -3.240125 5.338264 
1 1 1   -9    8   26 o  137.551   1.6701  189.131   3.2419  202.180   6.8291  177.337   6.1716  142.054   2.4037  133.049   2.3193 9.004684 3.340197 
1 1 1   -9    8   27 o   36.498   1.5439   13.841   0.7542   8.8013   1.5145   18.841   1.5022   29.621   2.5565   43.375   1.7317 -13.75388 3.087745 
1 1 1   -9    8   28 o   76.100   1.2728   58.032   1.3693   56.168   2.7310   59.907   2.7464   74.872   1.8238   77.327   1.7758 -2.455574 2.545523 
1 1 1   -9    8   29 o   20.350   2.2862   4.3430   0.6130   6.4082   1.3025   2.5068   1.1581   25.253   2.5790   15.446   3.7756 9.806976 4.572324 
1 1 1   -9    8   30 o   88.668   1.2969   78.824   1.6251   83.325   3.3208   74.511   3.1826   91.147   1.8217   86.189   1.8463 4.958641 2.593712 
1 1 1   -9    8   31 o   65.329   1.1702   42.819   1.0806   41.199   2.1596   44.443   2.1627   64.087   1.6849   66.570   1.6244 -2.482582 2.340397 
1 1 1   -9    8   32 o   60.751   1.9215   0.0000   0.0000  ?   ?    37.070   2.3347  ?   ?    60.751   1.9215      ?      ? 
1 1 1   -9    8   33 o   14.755   2.7052   2.2243   0.6309   3.7693   1.2933   0.7526   1.2319   18.949   3.5440   10.561   4.0880 8.387855 5.410330 
1 1 1   -9    8   34 o   99.707   1.5105  100.273   2.1258   99.404   4.3960  101.087   4.1165   99.257   2.2145  100.156   2.0550 -0.8987808 3.021095 
1 1 1   -9    8   35 o   53.738   1.3856   29.026   1.0496   31.749   2.2395   26.625   1.9753   56.093   1.9962   51.384   1.9221 4.708740 2.771166 
1 1 1   -9    8   36 o   23.850   2.0528   5.7977   0.6890   6.7092   1.4746   4.9981   1.2933   25.607   2.8792   22.094   2.9269 3.513662 4.105663 
1 1 1   -9    8   37 o   18.615   3.4386   3.8561   0.9190   3.3823   1.8063   4.3469   1.8708   17.454   4.9476   19.776   4.7769 -2.321697 6.877283 
1 1 1   -9    8   38 o   43.168   1.6889   18.944   1.0104   18.300   1.7940   19.774   2.3132   42.428   2.1142   43.907   2.6342 -1.479042 3.377705 
1 1 1   -9    8   39 f   66.467   1.3832   44.893   1.2992   42.477   2.5283   47.447   2.6726   64.629   1.9560   68.306   1.9564 -3.676544 2.766457 
1 1 1   -9    8   40 o   28.389   2.5011   8.7455   0.9603   6.8813   2.0828   10.340   1.7818   25.219   4.1294   31.558   2.8230 -6.338476 5.002114 
1 1 1   -9    8   41 o   12.568   3.4333   1.4208   0.8305   1.4868   1.3332   1.3117   2.2026   12.083   4.3318   13.054   5.3278 -0.9709272 6.866584 
1 1 1   -9    8   42 o   16.589   3.7364   3.3007   1.0444   1.8371   2.0306   4.8507   2.1504   13.461   5.2407   19.716   5.3272 -6.254309 7.472879 
1 1 1   -9    8   43 f   31.654   1.9090   10.701   0.8393   12.693   1.6589   8.6600   1.6988   34.860   2.3793   28.447   2.9859 6.412996 3.817962 
1 1 1   -9    8   44 o   11.968   3.7198   0.6315   1.1899   1.2810   2.7279   0.1290   2.1105   13.114   5.6704   10.822   4.8161 2.291996 7.439608 
1 1 1   -9    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    9    2 o  510.803   5.4184  2614.25   36.738  2608.90   92.314  2617.79   61.022  510.209   9.0466  511.397   5.9662 -1.188171 10.83686 
1 1 1   -9    9    3 o  690.956   11.540   0.0000   0.0000  ?   ?   4791.24  159.467  ?   ?   690.956   11.540      ?      ? 
1 1 1   -9    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    9    6 o  957.598   15.259  9226.53  292.239  9226.53  292.239  ?   ?   957.598   15.259  ?   ?       ?      ? 
1 1 1   -9    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    9    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    9    9 o  247.505   2.4492  614.414   8.0081  620.476   13.256  605.162   20.229  249.069   2.6610  245.942   4.1126 3.126968 4.898419 
1 1 1   -9    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    9   11 o  277.339   2.8979  779.726   10.346  811.576   16.801  728.681   26.926  284.843   2.9491  269.835   4.9894 15.00751 5.795775 
1 1 1   -9    9   12 o  335.735   3.0308  1126.38   14.368  1179.36   30.007  1077.69   27.568  343.296   4.3705  328.174   4.2002 15.12195 6.061591 
1 1 1   -9    9   13 o  189.776   1.8403  353.565   4.8511  431.136   11.360  295.754   8.4664  207.601   2.7361  171.950   2.4619 35.65126 3.680620 
1 1 1   -9    9   14 o   21.832   2.0634   5.4137   0.5299   2.0152   1.0568   8.8320   1.0629   13.948   3.7191   29.716   1.7885 -15.76810 4.126755 
1 1 1   -9    9   15 f  376.268   3.2524  1415.68   17.284  1333.92   33.251  1504.17   35.992  364.977   4.5553  387.559   4.6434 -22.58200 6.504709 
1 1 1   -9    9   16 o   90.292   1.3635   81.060   1.7147   86.400   3.8861   76.843   3.0689   92.934   2.0908   87.649   1.7507 5.285652 2.726943 
1 1 1   -9    9   17 o  194.116   2.0893  375.108   5.6866  404.502   12.558  350.782   10.393  201.018   3.1237  187.215   2.7756 13.80284 4.178668 
1 1 1   -9    9   18 o  104.568   1.3364  109.353   1.9743  107.938   3.8339  110.856   4.0704  103.872   1.8455  105.265   1.9334 -1.392799 2.672793 
1 1 1   -9    9   19 o   64.730   1.1480   41.824   1.0483   46.295   2.1995   37.752   2.0029   68.028   1.6166   61.431   1.6302 6.596977 2.295900 
1 1 1   -9    9   20 o   92.237   1.8335   0.0000   0.0000  ?   ?    85.119   3.3823  ?   ?    92.237   1.8335      ?      ? 
1 1 1   -9    9   21 o   90.154   2.7958   0.0000   0.0000  ?   ?    81.368   5.0411  ?   ?    90.154   2.7958      ?      ? 
1 1 1   -9    9   22 o  139.930   2.3831  195.984   6.6693  195.984   6.6693  ?   ?   139.930   2.3831  ?   ?       ?      ? 
1 1 1   -9    9   23 f   85.139   1.2875   72.360   1.5452   81.752   3.2532   63.864   2.9430   90.389   1.7996   79.889   1.8419 10.49996 2.575094 
1 1 1   -9    9   24 o  166.199   2.6219  276.630   8.7153  276.630   8.7153  ?   ?   166.199   2.6219  ?   ?       ?      ? 
1 1 1   -9    9   25 f   70.082   1.1883   49.152   1.1772   51.530   2.3839   46.833   2.3255   71.757   1.6611   68.407   1.6997 3.349785 2.376610 
1 1 1   -9    9   26 o   97.185   2.7232   0.0000   0.0000  ?   ?    94.700   5.2931  ?   ?    97.185   2.7232      ?      ? 
1 1 1   -9    9   27 o  124.424   1.5387  155.191   2.6956  154.866   5.6955  155.483   5.1179  124.284   2.2913  124.563   2.0544 -0.2791290 3.077425 
1 1 1   -9    9   28 o   47.780   1.3812   22.353   0.9138   17.787   1.5790   28.625   2.1688   42.128   1.8741   53.433   2.0295 -11.30499 2.762422 
1 1 1   -9    9   29 o   20.350   2.0496   4.1372   0.5850   4.5957   1.2964   3.7601   1.0660   21.364   3.0341   19.336   2.7565 2.027857 4.099277 
1 1 1   -9    9   30 o   28.920   1.7811   8.7917   0.6696   10.371   1.1643   6.6539   1.5759   32.156   1.8104   25.685   3.0679 6.471256 3.562202 
1 1 1   -9    9   31 o   9.2080   2.7484  -0.0618   0.6008  -0.6513   1.0168   0.7895   1.4684   7.0956   3.2324   11.320   4.4460 -4.224762 5.496878 
1 1 1   -9    9   32 o   67.254   1.2080   44.923   1.1376   52.086   2.5528   39.165   2.0521   72.030   1.7721   62.477   1.6423 9.552795 2.416040 
1 1 1   -9    9   33 o   27.374   2.0187   7.6680   0.7662   6.7185   1.6404   8.5002   1.4377   25.726   3.1884   29.023   2.4769 -3.296982 4.037373 
1 1 1   -9    9   34 o   67.002   1.3705   44.981   1.2927   50.817   2.7863   39.930   2.4115   71.030   1.9613   62.974   1.9147 8.056343 2.740972 
1 1 1   -9    9   35 o   33.372   1.7735   11.464   0.8165   9.7290   1.7510   12.979   1.5299   30.905   2.8329   35.838   2.1344 -4.932707 3.546993 
1 1 1   -9    9   36 o   32.649   1.8989   10.973   0.8604   13.738   1.7633   8.3374   1.6804   36.769   2.3979   28.529   2.9451 8.239954 3.797774 
1 1 1   -9    9   37 o   10.506   3.1408   0.3196   0.7469   0.2150   1.2012   0.4915   1.9753   9.1971   3.8608   11.815   4.9550 -2.618185 6.281563 
1 1 1   -9    9   38 o   22.210   2.7271   5.2689   0.8369   5.9259   1.7541   4.6694   1.6005   23.734   3.6954   20.687   4.0116 3.046967 5.454237 
1 1 1   -9    9   39 o   25.945   2.2235   6.8464   0.7875   5.8091   1.3179   8.3866   1.9569   23.690   2.7815   28.199   3.4697 -4.509544 4.447000 
1 1 1   -9    9   40 o   19.113   3.2151   4.2014   0.9132   2.4791   1.9384   5.7354   1.7265   15.060   5.2404   23.165   3.7264 -8.105537 6.430200 
1 1 1   -9    9   41 o   31.451   2.0190   10.600   0.8665   12.961   1.6681   8.0486   1.8033   35.412   2.3553   27.490   3.2799 7.921961 4.037915 
1 1 1   -9    9   42 o   29.689   2.1598   9.4136   0.9011   9.7413   1.7203   9.0532   1.8924   30.361   2.8331   29.017   3.2608 1.344049 4.319643 
1 1 1   -9    9   43 o   10.955   3.0679  -0.0050   0.8852  -2.8815   1.9999   2.2794   1.5882   7.9674   3.8827   13.944   4.7511 -5.976154 6.135871 
1 1 1   -9   10    1 o  466.676   4.9638  2190.65   31.521  2117.81   74.173  2244.48   54.817  459.802   8.0658  473.549   5.7879 -13.74725 9.927551 
1 1 1   -9   10    2 o  646.840   10.859  4197.02  140.482  4197.02  140.482  ?   ?   646.840   10.859  ?   ?       ?      ? 
1 1 1   -9   10    3 o  481.626   6.1344  2316.02   41.567  2465.22   89.788  2187.41   77.399  495.976   9.0517  467.277   8.2819 28.69946 12.26879 
1 1 1   -9   10    4 o  551.609   6.9268  3050.40   54.026  3051.42  109.280  3049.41  106.850  551.685   9.9042  551.534   9.6866 0.1505127 13.85369 
1 1 1   -9   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   10   10 o  690.887   8.3282  4783.19  115.077  4783.19  115.077  ?   ?   690.887   8.3282  ?   ?       ?      ? 
1 1 1   -9   10   11 o  482.250   4.5183  2353.73   28.621  2444.98   47.521  2215.55   71.962  494.273   4.8071  470.227   7.6518 24.04541 9.036504 
1 1 1   -9   10   12 o  142.231   1.7651  203.606   3.4552  212.177   6.1839  192.753   7.8305  145.649   2.1229  138.812   2.8205 6.836929 3.530172 
1 1 1   -9   10   13 o  105.541   1.2707  110.388   1.8754  123.694   4.2240   99.763   3.3731  111.207   1.8992   99.874   1.6887 11.33328 2.541324 
1 1 1   -9   10   14 o  330.093   3.0848  1086.05   14.314  1016.26   26.487  1168.11   31.147  318.623   4.1564  341.563   4.5595 -22.93964 6.169675 
1 1 1   -9   10   15 o  204.656   2.0112  418.633   5.7850  426.052   12.432  412.176   10.820  206.343   3.0126  202.969   2.6653 3.373672 4.022363 
1 1 1   -9   10   16 o  281.401   2.6600  786.391   10.501  698.667   19.132  893.116   23.277  264.162   3.6213  298.639   3.8971 -34.47739 5.319911 
1 1 1   -9   10   17 o  153.329   1.6844  235.352   3.6355  233.321   7.6769  237.180   6.9059  152.695   2.5138  153.963   2.2427 -1.268417 3.368816 
1 1 1   -9   10   18 o  184.553   1.8023  340.873   4.7040  340.079   9.4157  341.664   9.4003  184.338   2.5539  184.768   2.5438 -0.4296875 3.604648 
1 1 1   -9   10   19 o  187.194   1.9190  346.639   5.0145  306.189   8.9334  398.398   11.431  174.903   2.5538  199.485   2.8651 -24.58197 3.838062 
1 1 1   -9   10   20 o  178.431   2.7624   0.0000   0.0000  ?   ?   318.744   9.8580  ?   ?   178.431   2.7624      ?      ? 
1 1 1   -9   10   21 o   77.766   1.7009   59.852   1.8468   75.669   4.1318   47.069   3.3393   86.954   2.3759   68.578   2.4346 18.37529 3.401803 
1 1 1   -9   10   22 o  101.854   1.3766  103.794   1.9825  102.359   3.9076  105.271   4.0243  101.140   1.9318  102.568   1.9618 -1.427673 2.753238 
1 1 1   -9   10   23 o   44.795   1.2456   20.194   0.7809   23.959   1.5852   16.540   1.5391   48.935   1.6196   40.655   1.8928 8.280144 2.491210 
1 1 1   -9   10   24 o   55.489   1.1099   30.513   0.8618   24.610   1.5698   37.700   1.9108   49.594   1.5826   61.383   1.5564 -11.78893 2.219743 
1 1 1   -9   10   25 o  113.756   1.4709  129.567   2.3662  128.271   4.7309  130.864   4.7339  113.186   2.0899  114.326   2.0704 -1.139519 2.941763 
1 1 1   -9   10   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   10   27 o  140.798   1.5983  198.736   3.1796  197.837   6.1962  199.683   6.5311  140.480   2.2054  141.116   2.3141 -0.6362762 3.196663 
1 1 1   -9   10   28 o   41.617   1.3390   17.569   0.7749   20.334   1.5022   14.623   1.6005   45.051   1.6672   38.183   2.0958 6.867359 2.678093 
1 1 1   -9   10   29 o   10.349   2.6323   0.5481   0.5689   1.7265   1.1151  -0.6789   1.1612   13.017   3.9439   7.6819   3.4874 5.335023 5.264601 
1 1 1   -9   10   30 o  125.968   1.5242  159.337   2.7130  169.676   5.5357  149.400   5.3207  129.981   2.1294  121.955   2.1814 8.025826 3.048463 
1 1 1   -9   10   31 o   12.785   3.0616   1.5429   0.6581   1.7480   1.1674   1.2780   1.5084   13.101   4.0486   12.468   4.5938 0.6323242 6.123262 
1 1 1   -9   10   32 o  121.087   1.5233  147.236   2.6010  153.661   5.5050  141.481   4.9306  123.562   2.2276  118.613   2.0784 4.949104 3.046672 
1 1 1   -9   10   33 o   28.763   1.6129   8.3445   0.6550   8.9887   1.3240   7.7138   1.2964   29.869   2.2164   27.657   2.3437 2.211353 3.225731 
1 1 1   -9   10   34 o   32.269   1.6855   10.501   0.7576   7.9258   1.4100   13.492   1.6374   27.982   2.5195   36.556   2.2396 -8.573439 3.371007 
1 1 1   -9   10   35 o   87.747   1.4593   77.620   1.7908   76.013   3.2778   79.556   3.9475   86.820   1.8877   88.674   2.2259 -1.854782 2.918546 
1 1 1   -9   10   36 o   59.095   1.2710   35.243   1.0621   35.515   2.1135   34.969   2.1350   59.329   1.7812   58.861   1.8136 0.4681129 2.542013 
1 1 1   -9   10   37 o   35.754   1.6862   12.932   0.8441   11.910   1.5299   14.190   1.8831   34.229   2.2347   37.278   2.5258 -3.048218 3.372488 
1 1 1   -9   10   38 o   46.849   1.6827   22.442   1.0768   22.475   1.8739   22.398   2.5313   47.042   1.9918   46.656   2.7128 0.3859406 3.365435 
1 1 1   -9   10   39 o   15.003   3.3692   2.0340   0.9331   4.6141   2.0306  -0.1597   1.7265   19.941   5.0769   10.064   4.4308 9.876902 6.738444 
1 1 1   -9   10   40 o   9.5091   2.9322  -0.5880   0.8159   0.8294   1.4838  -2.3194   1.8125   11.001   4.4180   8.0168   3.8564 2.984489 5.864304 
1 1 1   -9   10   41 o   33.484   1.9252   11.700   0.9061   13.756   1.9108   9.8458   1.7234   36.326   2.6300   30.643   2.8121 5.683388 3.850304 
1 1 1   -9   10   42 o   20.052   3.1770   4.7217   0.8801   5.1671   1.7541   4.2731   1.7664   21.151   4.2961   18.952   4.6815 2.199158 6.354003 
1 1 1   -9   10   43 o   9.7423   3.0884  -0.2916   0.8868   0.2212   1.5913  -0.9370   2.0029   9.9332   4.3134   9.5513   4.4212 0.3818674 6.176736 
1 1 1   -9   11    1 o  400.577   4.1779  1610.65   22.913  1637.69   40.194  1574.80   53.293  404.552   4.9677  396.602   6.7187 7.950012 8.355792 
1 1 1   -9   11    2 o  366.197   3.2787  1338.95   16.939  1270.24   32.195  1415.24   35.749  356.308   4.5178  376.085   4.7528 -19.77737 6.557379 
1 1 1   -9   11    3 o  525.159   5.3971  2775.23   38.779  2852.92   68.214  2672.88   89.871  533.838   6.3890  516.480   8.7004 17.35718 10.79424 
1 1 1   -9   11    4 o  739.178   11.936   0.0000   0.0000  ?   ?   5484.75  176.456  ?   ?   739.178   11.936      ?      ? 
1 1 1   -9   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   11    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   11   10 o  303.621   3.8914  910.964   16.372  1025.88   38.286  825.114   28.603  320.108   5.9802  287.133   4.9809 32.97519 7.782792 
1 1 1   -9   11   11 o  141.101   1.7171  199.166   3.0554  199.238   4.7954  199.041   8.4203  141.144   1.6988  141.058   2.9847 0.8580017E-01 3.434281 
1 1 1   -9   11   12 o  389.361   3.8347  1512.93   18.985  1498.55   29.940  1537.84   51.886  386.975   3.8684  391.748   6.6224 -4.773041 7.669464 
1 1 1   -9   11   13 o  364.884   3.1363  1332.81   16.181  1296.06   32.084  1370.19   32.646  359.809   4.4585  369.960   4.4121 -10.15106 6.272544 
1 1 1   -9   11   14 o  142.909   1.6028  202.679   3.2155  178.867   5.8798  231.417   7.0963  133.720   2.1985  152.097   2.3328 -18.37682 3.205569 
1 1 1   -9   11   15 o  291.494   2.7266  849.626   11.224  784.167   21.676  919.919   23.277  279.863   3.8726  303.124   3.8394 -23.26099 5.453291 
1 1 1   -9   11   16 o   94.997   1.2978   90.779   1.7261   83.153   3.6311   97.690   3.2901   91.170   1.9914   98.824   1.6646 -7.654320 2.595507 
1 1 1   -9   11   17 o  246.876   3.4817  610.329   17.191  610.329   17.191  ?   ?   246.876   3.4817  ?   ?       ?      ? 
1 1 1   -9   11   18 o  165.910   1.7162  273.607   4.0023  312.035   8.7460  241.186   7.3789  176.575   2.4766  155.245   2.3765 21.33032 3.432393 
1 1 1   -9   11   19 o  274.300   3.6224  753.828   19.873  753.828   19.873  ?   ?   274.300   3.6224  ?   ?       ?      ? 
1 1 1   -9   11   20 o  157.698   3.6097   0.0000   0.0000  ?   ?   249.170   11.385  ?   ?   157.698   3.6097      ?      ? 
1 1 1   -9   11   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   11   22 o  136.388   1.6575  183.735   3.1323  207.796   7.3329  165.793   5.4682  144.067   2.5449  128.708   2.1242 15.35910 3.314990 
1 1 1   -9   11   23 o   18.083   2.4291   3.2961   0.5818   4.1226   1.4193   2.7218   0.9861   19.959   3.6945   16.208   3.1547 3.751043 4.858107 
1 1 1   -9   11   24 o  198.867   2.1169  395.209   5.8937  382.943   10.792  409.967   12.985  195.509   2.7600  202.224   3.2106 -6.715195 4.233850 
1 1 1   -9   11   25 o  133.361   2.0098  178.068   5.3606  178.068   5.3606  ?   ?   133.361   2.0098  ?   ?       ?      ? 
1 1 1   -9   11   26 o  196.671   2.0143  388.251   5.5920  424.034   11.406  353.836   10.970  205.581   2.7742  187.761   2.9213 17.81995 4.028651 
1 1 1   -9   11   27 o   88.398   1.2100   78.253   1.5107   77.869   2.9307   78.662   3.1181   88.179   1.6618   88.618   1.7593 -0.4397507 2.420040 
1 1 1   -9   11   28 o   16.659   2.4054   2.8418   0.6035   0.6574   1.1090   5.4497   1.3240   10.039   3.8803   23.279   2.8439 -13.23925 4.810829 
1 1 1   -9   11   29 o   53.625   1.3254   28.581   0.9955   34.904   2.1995   23.353   1.8186   58.995   1.8642   48.254   1.8844 10.74042 2.650704 
1 1 1   -9   11   30 o   87.421   1.3716   75.785   1.6745   87.715   3.8123   66.441   2.9860   93.465   2.0395   81.377   1.8347 12.08823 2.743241 
1 1 1   -9   11   31 o   16.941   2.8073   2.9910   0.6588   2.2733   1.1889   3.8830   1.4776   14.696   3.9566   19.187   3.9837 -4.491043 5.614633 
1 1 1   -9   11   32 o   57.775   1.3098   33.347   1.0643   30.250   1.9692   36.990   2.3163   54.880   1.7940   60.670   1.9089 -5.789284 2.619662 
1 1 1   -9   11   33 o   50.288   1.3174   25.470   0.9347   23.473   1.8708   27.464   1.8678   48.304   1.9365   52.272   1.7866 -3.968140 2.634787 
1 1 1   -9   11   34 o   49.241   1.3775   24.329   0.9552   26.539   2.0552   22.410   1.7848   51.311   2.0027   47.171   1.8919 4.139721 2.754975 
1 1 1   -9   11   35 o   29.366   1.8519   8.7748   0.7679   8.1316   1.5206   9.4310   1.5514   28.265   2.6900   30.467   2.5459 -2.202600 3.703759 
1 1 1   -9   11   36 o   16.889   3.2385   3.1095   0.8074   3.9752   1.6589   2.2886   1.5729   19.055   4.4325   14.724   4.7228 4.330776 6.477071 
1 1 1   -9   11   37 f   31.680   1.8571   10.235   0.8294   9.3450   1.5636   11.240   1.7664   30.229   2.5863   33.131   2.6658 -2.901346 3.714228 
1 1 1   -9   11   38 o   16.770   2.5868   2.9798   0.6716   5.5450   1.4592   0.7926   1.2442   23.082   3.1608   10.458   4.0959 12.62467 5.173696 
1 1 1   -9   11   39 o   34.487   2.1312   12.420   1.0379   12.709   2.0337   12.119   2.1197   34.946   2.9097   34.028   3.1146 0.9173622 4.262300 
1 1 1   -9   11   40 o   25.885   2.6879   7.3959   0.9333   8.6968   1.7971   5.9904   1.9415   28.740   3.1265   23.031   4.3732 5.709682 5.375854 
1 1 1   -9   11   41 o   35.809   1.7469   13.352   0.8723   16.610   1.8248   10.368   1.6712   40.108   2.2748   31.510   2.6518 8.598164 3.493805 
1 1 1   -9   11   42 o   25.707   2.5500   7.1989   0.9243   7.3144   1.7848   7.0748   1.9169   26.021   3.4296   25.393   3.7746 0.6283150 5.099943 
1 1 1   -9   11   43 o   15.772   3.7809   3.0423   0.9882   2.3716   1.7357   3.9291   2.2948   14.174   4.9562   17.370   5.7110 -3.195837 7.561715 
1 1 1   -9   12    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   12    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   12    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   12    6 o  421.068   7.2895   0.0000   0.0000  ?   ?   1775.64   61.388  ?   ?   421.068   7.2895      ?      ? 
1 1 1   -9   12    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   12    9 o  308.358   3.1102  960.573   12.546  992.784   20.687  910.936   31.878  315.031   3.2833  301.685   5.2833 13.34631 6.220430 
1 1 1   -9   12   10 o  167.916   1.9289  281.853   4.2728  281.201   7.0318  282.863   10.890  167.677   2.0968  168.154   3.2382 -0.4764099 3.857779 
1 1 1   -9   12   11 o  266.513   2.8013  718.101   9.7573  743.764   16.085  678.528   24.803  272.669   2.9495  260.357   4.7633 12.31165 5.602594 
1 1 1   -9   12   12 o  383.122   3.7648  1480.60   20.078  1587.48   37.442  1357.02   43.294  398.201   4.7013  368.043   5.8816 30.15860 7.529664 
1 1 1   -9   12   13 o  210.734   2.3479  446.837   6.9035  473.192   12.896  416.477   14.856  217.472   2.9650  203.996   3.6413 13.47598 4.695784 
1 1 1   -9   12   14 o   97.830   1.3275   95.681   1.8352   89.994   3.5850  101.646   3.7601   94.853   1.8898  100.807   1.8650 -5.954086 2.655086 
1 1 1   -9   12   15 o   30.832   1.2923   9.5641   0.5579   8.7153   1.1704   10.337   1.0660   29.516   1.9827   32.148   1.6579 -2.631248 2.584532 
1 1 1   -9   12   16 o  203.813   2.1167  415.655   6.0988  400.420   11.972  431.477   12.432  200.007   2.9928  207.619   2.9940 -7.611710 4.233324 
1 1 1   -9   12   17 o   65.991   1.0530   42.618   0.9572   51.133   2.3101   36.594   1.6343   71.496   1.6156   60.486   1.3510 11.01037 2.105988 
1 1 1   -9   12   18 o  282.411   2.5569  799.003   10.209  796.167   20.684  801.767   20.158  281.908   3.6685  282.913   3.5627 -1.004333 5.113770 
1 1 1   -9   12   19 o  106.332   1.3112  112.680   1.9628  105.029   3.6618  121.519   4.2301  102.459   1.7870  110.205   1.9192 -7.746361 2.622330 
1 1 1   -9   12   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   12   21 o  169.626   3.6321   0.0000   0.0000  ?   ?   288.325   12.322  ?   ?   169.626   3.6321      ?      ? 
1 1 1   -9   12   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   12   23 o  194.927   2.0611  378.821   5.6549  415.872   12.230  346.954   10.519  203.740   3.0013  186.113   2.8258 17.62610 4.122265 
1 1 1   -9   12   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   12   25 o  112.048   1.5172  125.693   2.4017  124.232   4.6633  127.245   4.9521  111.380   2.0934  112.715   2.1967 -1.334763 3.034459 
1 1 1   -9   12   26 o   71.063   1.2238   50.198   1.2181   46.022   2.2088   55.333   2.7156   67.798   1.6289   74.329   1.8268 -6.531013 2.447572 
1 1 1   -9   12   27 o   36.057   1.4833   12.547   0.7217   7.7937   1.2073   19.612   1.7940   27.880   2.1651   44.234   2.0279 -16.35342 2.966537 
1 1 1   -9   12   28 o   16.241   2.8028   2.7164   0.6455   3.8799   1.4438   1.7756   1.1674   19.257   3.8850   13.225   4.0408 6.032080 5.605534 
1 1 1   -9   12   29 o   48.038   1.4290   23.142   0.9700   21.879   1.8893   24.475   1.9937   46.692   2.0231   49.385   2.0186 -2.692696 2.857913 
1 1 1   -9   12   30 o   46.981   1.3471   22.079   0.8923   20.119   1.6835   24.290   1.8985   44.772   1.8800   49.191   1.9297 -4.418659 2.694134 
1 1 1   -9   12   31 o   28.356   1.9816   8.0594   0.7861   7.4987   1.4223   8.7521   1.7572   27.278   2.6072   29.434   2.9850 -2.156172 3.963255 
1 1 1   -9   12   32 o  108.802   1.5335  118.845   2.3531  111.544   4.4513  127.033   4.9920  105.285   2.1139  112.320   2.2222 -7.035599 3.067083 
1 1 1   -9   12   33 o   60.619   1.3331   37.031   1.1354   37.979   2.1504   35.970   2.4054   61.468   1.7492   59.770   2.0122 1.697845 2.666213 
1 1 1   -9   12   34 f   38.677   1.7915   15.311   0.9532   20.416   2.0029   10.675   1.8186   44.950   2.2280   32.405   2.8061 12.54500 3.583019 
1 1 1   -9   12   35 o   17.076   2.9462   3.1758   0.7181   2.3009   1.4377   4.0489   1.4346   14.702   4.4828   19.450   3.8242 -4.747806 5.892404 
1 1 1   -9   12   36 o   7.8584   2.5433  -0.7922   0.6343  -0.8079   1.1858  -0.7741   1.3640   7.4985   3.4435   8.2183   3.7438 -0.7198267 5.086653 
1 1 1   -9   12   37 o   52.963   1.4450   28.083   1.0686   35.098   2.4146   22.515   1.9169   58.815   2.0527   47.112   2.0344 11.70221 2.890071 
1 1 1   -9   12   38 o   34.950   1.8622   12.660   0.9084   11.394   1.9169   13.799   1.7265   33.177   2.8889   36.723   2.3507 -3.545628 3.724435 
1 1 1   -9   12   39 o   10.751   3.1374   0.4027   0.8061   1.1827   1.4008  -0.6543   1.8985   11.605   4.3943   9.8979   4.4793 1.707125 6.274871 
1 1 1   -9   12   40 o   10.986   3.4164  -0.1896   1.0505  -1.1489   2.0797   0.7895   2.1228   9.7724   4.5165   12.199   5.1273 -2.426728 6.832821 
1 1 1   -9   12   41 o   19.662   3.1749   4.2437   0.9282   1.7480   1.5790   7.8029   2.2518   12.914   4.7058   26.409   4.2633 -13.49483 6.349804 
1 1 1   -9   12   42 o   34.338   2.0145   12.464   0.9774   13.240   1.9876   11.714   1.9231   35.417   2.8060   33.258   2.8911 2.158394 4.028914 
1 1 1   -9   12   43 o   37.661   3.4010   16.880   1.7990   18.367   3.5420   15.345   3.6557   39.778   4.4522   35.545   5.1424 4.233471 6.801921 
1 1 1   -9   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   13    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   13    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   13    5 o  113.819   2.3193  122.714   2.6193  144.620   10.445  115.381   3.4959  120.226   4.3438  107.412   1.6274 12.81458 4.638638 
1 1 1   -9   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   13    8 o  268.384   2.7021  719.663   9.4754  716.421   15.403  724.847   24.622  267.626   2.8777  269.142   4.5742 -1.516235 5.404102 
1 1 1   -9   13    9 o  276.798   3.0029  763.416   11.281  747.352   19.234  786.201   27.282  273.318   3.5186  280.277   4.8670 -6.958435 6.005702 
1 1 1   -9   13   10 o  159.559   1.8900  258.839   4.1613  298.770   7.8735  214.078   8.8258  172.831   2.2778  146.287   3.0166 26.54451 3.780008 
1 1 1   -9   13   11 o  273.541   2.9082  742.668   10.025  726.570   15.615  771.535   28.001  269.493   2.8971  277.589   5.0436 -8.095917 5.816491 
1 1 1   -9   13   12 o  394.333   3.9502  1559.77   19.841  1565.45   31.479  1550.09   53.668  395.479   3.9798  393.187   6.8247 2.291748 7.900370 
1 1 1   -9   13   13 o  339.872   3.3730  1170.05   15.388  1231.50   26.441  1084.49   36.812  350.764   3.7690  328.979   5.5948 21.78488 6.745942 
1 1 1   -9   13   14 o   75.038   1.1927   56.296   1.2623   56.869   2.6450   55.772   2.4146   75.402   1.7539   74.673   1.6168 0.7292252 2.385415 
1 1 1   -9   13   15 o  151.859   1.6690  230.132   3.5759  211.722   6.7953  250.580   7.5479  145.467   2.3357  158.252   2.3848 -12.78502 3.338043 
1 1 1   -9   13   16 o   99.457   1.2655   98.061   1.7607   88.599   3.1703  109.879   3.9598   94.112   1.6843  104.802   1.8892 -10.68990 2.530999 
1 1 1   -9   13   17 o   73.387   1.1680   53.707   1.2069   56.995   2.5928   50.845   2.2579   75.481   1.7175   71.294   1.5835 4.186676 2.336098 
1 1 1   -9   13   18 o   86.587   1.1471   74.760   1.3998   80.327   2.9891   69.857   2.6327   89.608   1.6679   83.566   1.5752 6.041519 2.294140 
1 1 1   -9   13   19 o  218.759   2.9715  479.192   13.001  479.192   13.001  ?   ?   218.759   2.9715  ?   ?       ?      ? 
1 1 1   -9   13   20 o  124.997   2.4343   0.0000   0.0000  ?   ?   156.374   6.0856  ?   ?   124.997   2.4343      ?      ? 
1 1 1   -9   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   13   22 o   35.745   1.3960   13.032   0.6676   7.5786   1.2442   19.347   1.4408   27.516   2.2608   43.974   1.6382 -16.45860 2.791934 
1 1 1   -9   13   23 o  247.411   2.3736  612.639   8.2867  640.174   17.427  587.676   15.799  252.685   3.4485  242.136   3.2625 10.54901 4.747169 
1 1 1   -9   13   24 f   65.875   1.1354   43.386   1.0565   46.737   2.1811   40.237   2.0490   68.341   1.5958   63.410   1.6157 4.930908 2.270892 
1 1 1   -9   13   25 f  220.090   2.6716  491.582   8.1327  530.887   14.958  444.745   17.824  229.971   3.2520  210.209   4.2395 19.76227 5.343160 
1 1 1   -9   13   26 o   27.772   1.5396   7.7412   0.5975   6.0611   1.1366   9.6031   1.2595   24.587   2.3115   30.957   2.0343 -6.370405 3.079157 
1 1 1   -9   13   27 o   55.529   1.3101   30.903   1.0254   30.969   1.9599   30.831   2.1504   55.596   1.7626   55.461   1.9387 0.1353645 2.620179 
1 1 1   -9   13   28 o   56.195   1.1039   31.595   0.8749   35.294   1.8217   28.176   1.6835   59.357   1.5345   53.032   1.5872 6.325207 2.207708 
1 1 1   -9   13   29 o   18.234   2.4055   3.4835   0.5977   4.2209   1.1581   2.6972   1.2349   20.471   2.8287   15.998   3.8915 4.473595 4.810994 
1 1 1   -9   13   30 o   82.642   1.2751   68.544   1.4899   70.376   2.9891   66.724   2.9706   83.746   1.7846   81.538   1.8216 2.208084 2.550119 
1 1 1   -9   13   31 o   65.909   1.3635   43.345   1.2565   40.437   2.2702   46.949   2.8140   63.469   1.7884   68.348   2.0585 -4.878403 2.726919 
1 1 1   -9   13   32 o   14.528   3.1187   2.1586   0.6801   2.3101   1.1121   1.9200   1.7510   14.766   3.7557   14.290   4.9799 0.4757586 6.237354 
1 1 1   -9   13   33 o   45.472   1.4003   20.808   0.8958   20.579   1.6865   21.068   1.9108   45.223   1.8647   45.721   2.0896 -0.4972191 2.800633 
1 1 1   -9   13   34 o   56.536   1.3006   31.618   1.0217   41.082   2.3624   24.407   1.8002   63.852   1.8499   49.221   1.8287 14.63175 2.601183 
1 1 1   -9   13   35 o   27.318   2.2450   7.7673   0.8461   6.7461   1.8309   8.6446   1.5729   25.526   3.5864   29.111   2.7015 -3.585302 4.490034 
1 1 1   -9   13   36 o   9.8081   2.9714  -0.0481   0.7262   0.7465   1.6927  -0.6451   1.2718   11.573   4.6892   8.0432   3.6509 3.529884 5.942869 
1 1 1   -9   13   37 o   10.997   3.1014   0.6727   0.7296   0.0584   1.3179   1.4346   1.6343   9.2673   3.9726   12.726   4.7637 -3.459234 6.202816 
1 1 1   -9   13   38 o   28.235   2.0103   8.2456   0.7973   8.1869   1.4930   8.3128   1.7111   28.190   2.6481   28.280   3.0253 -0.8969498E-01 4.020579 
1 1 1   -9   13   39 o   39.475   1.9833   16.163   1.1065   15.317   2.1842   17.031   2.2426   38.408   2.8434   40.541   2.7658 -2.132477 3.966666 
1 1 1   -9   13   40 o   27.977   2.7046   8.7914   0.9026   9.4894   1.4469   7.6339   2.3992   30.306   2.3871   25.647   4.8539 4.658844 5.409107 
1 1 1   -9   13   41 o   20.657   3.4576   5.1447   1.0037   4.1288   1.9907   6.1778   2.0244   18.327   5.1935   22.986   4.5658 -4.659870 6.915122 
1 1 1   -9   13   42 o   44.151   1.7991   20.164   1.1097   24.358   2.5221   16.868   1.9814   48.134   2.6199   40.168   2.4664 7.966335 3.598211 
1 1 1   -9   13   43 o   14.538   3.9412   2.0888   1.2692   3.7140   2.2057  -0.1137   2.9891   16.891   5.5990   12.184   5.5483 4.706840 7.882465 
1 1 1   -9   14    1 o  526.099   6.2420  2760.24   46.177  3005.39  100.467  2551.72   85.454  547.564   9.1740  504.635   8.4669 42.92902 12.48399 
1 1 1   -9   14    2 o  595.638   7.0942  3556.27   59.634  3602.10  124.385  3514.06  114.555  599.263   10.378  592.012   9.6750 7.251343 14.18847 
1 1 1   -9   14    3 o  630.803   7.4662  3988.75   66.503  3902.08  128.102  4082.32  138.301  623.736   10.269  637.869   10.841 -14.13361 14.93239 
1 1 1   -9   14    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   14    6 o  273.014   4.6410   0.0000   0.0000  ?   ?   745.844   25.341  ?   ?   273.014   4.6410      ?      ? 
1 1 1   -9   14    7 o  255.499   5.4004  653.402   27.596  653.402   27.596  ?   ?   255.499   5.4004  ?   ?       ?      ? 
1 1 1   -9   14    8 o  133.137   1.5182  175.343   2.6646  168.490   4.3315  186.298   6.9243  129.797   1.6686  136.476   2.5368 -6.678436 3.036375 
1 1 1   -9   14    9 o  147.487   1.7221  218.571   3.4866  224.861   6.1747  210.413   8.0087  149.941   2.0591  145.034   2.7610 4.906845 3.444222 
1 1 1   -9   14   10 o  334.955   3.3493  1112.66   13.934  1087.56   21.424  1159.36   39.859  329.697   3.2491  340.213   5.8580 -10.51581 6.698675 
1 1 1   -9   14   11 o  140.002   1.6027  195.987   2.9857  195.689   4.9705  196.436   7.4772  139.877   1.7767  140.128   2.6680 -0.2511292 3.205474 
1 1 1   -9   14   12 o  517.665   4.8580  2715.44   32.948  2815.30   54.506  2562.81   83.300  530.158   5.1406  505.172   8.2447 24.98569 9.716043 
1 1 1   -9   14   13 o  224.174   2.3413  503.874   7.0477  507.998   11.925  497.915   17.231  225.330   2.6462  223.019   3.8631 2.311813 4.682521 
1 1 1   -9   14   14 o   99.229   1.2024   98.440   1.6844   89.570   3.2747  107.833   3.4683   94.629   1.7303  103.829   1.6702 -9.200951 2.404892 
1 1 1   -9   14   15 o  139.694   1.6124  194.875   3.1797  182.652   6.0795  208.278   6.6662  135.111   2.2498  144.277   2.3102 -9.165100 3.224714 
1 1 1   -9   14   16 o  186.358   1.8785  347.732   4.9456  353.848   9.7044  341.376   10.085  188.034   2.5805  184.681   2.7305 3.352386 3.756928 
1 1 1   -9   14   17 o   72.717   1.0602   51.753   1.0690   41.718   1.8555   65.394   2.5221   64.580   1.4366   80.853   1.5597 -16.27283 2.120461 
1 1 1   -9   14   18 o  177.362   1.7798  314.007   4.4533  342.936   9.4065  287.997   8.4572  185.098   2.5409  169.627   2.4929 15.47040 3.559617 
1 1 1   -9   14   19 o  184.268   3.6102   0.0000   0.0000  ?   ?   340.196   13.305  ?   ?   184.268   3.6102      ?      ? 
1 1 1   -9   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   14   21 o   79.352   1.6879   63.001   2.6788   63.001   2.6788  ?   ?    79.352   1.6879  ?   ?       ?      ? 
1 1 1   -9   14   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   14   23 o   46.075   1.1269   21.193   0.7325   23.418   1.5391   19.172   1.3978   48.377   1.5907   43.773   1.5966 4.604462 2.253762 
1 1 1   -9   14   24 o   66.213   1.2269   43.848   1.1405   43.417   2.1258   44.347   2.4607   65.866   1.6137   66.560   1.8485 -0.6943512 2.453763 
1 1 1   -9   14   25 o   63.639   1.5243   42.688   1.2572   51.680   2.2088   30.806   2.9184   71.854   1.5370   55.424   2.6328 16.42972 3.048572 
1 1 1   -9   14   26 o   98.252   1.3046   96.629   1.8111   90.784   3.5236  102.811   3.7263   95.196   1.8507  101.307   1.8391 -6.110771 2.609112 
1 1 1   -9   14   27 o   35.223   1.4263   12.606   0.6872   17.209   1.4469   8.4418   1.3087   41.441   1.7457   29.005   2.2559 12.43646 2.852516 
1 1 1   -9   14   28 o   90.806   1.3336   82.084   1.7005   73.322   3.1150   92.618   3.7448   85.517   1.8213   96.095   1.9485 -10.57772 2.667129 
1 1 1   -9   14   29 o  101.027   1.4421  102.239   2.0529   97.957   3.8707  107.075   4.3715   98.795   1.9590  103.260   2.1167 -4.464531 2.884102 
1 1 1   -9   14   30 o  114.521   1.5471  131.898   2.5036  130.050   5.0995  133.681   4.9183  113.717   2.2422  115.324   2.1324 -1.607765 3.094260 
1 1 1   -9   14   31 o   62.193   1.3701   38.631   1.1960   32.035   2.2180   46.350   2.5958   56.462   1.9641   67.924   1.9108 -11.46271 2.740277 
1 1 1   -9   14   32 o   13.734   3.4632   1.6935   0.8465   1.4285   1.5790   1.9999   1.8248   12.902   4.7054   14.566   5.0829 -1.663845 6.926474 
1 1 1   -9   14   33 o   76.429   1.4213   58.809   1.5219   58.260   2.8140   59.455   3.3147   76.085   1.8492   76.773   2.1588 -0.6876907 2.842509 
1 1 1   -9   14   34 o   29.124   1.9342   8.6538   0.7925   9.7167   1.5944   7.6032   1.5759   30.935   2.5769   27.313   2.8850 3.622717 3.868303 
1 1 1   -9   14   35 o   58.707   1.3138   34.683   1.0864   37.162   2.3286   32.514   2.0367   60.648   1.9198   56.765   1.7940 3.882484 2.627523 
1 1 1   -9   14   36 o   20.345   2.9554   4.5343   0.8299   3.4406   1.7418   5.5296   1.5852   17.605   4.8113   23.084   3.4334 -5.479382 5.910779 
1 1 1   -9   14   37 o   38.369   1.6768   14.986   0.9027   18.069   1.9261   12.266   1.6988   42.100   2.2876   34.638   2.4522 7.462147 3.353581 
1 1 1   -9   14   38 o   25.254   2.2205   6.6897   0.7842   6.1594   1.6558   7.1670   1.4899   24.200   3.4212   26.309   2.8316 -2.109201 4.440977 
1 1 1   -9   14   39 o   11.967   2.8962   0.8799   0.7265   2.8600   1.4623  -1.0752   1.4438   15.911   4.4327   8.0218   3.7287 7.889350 5.792398 
1 1 1   -9   14   40 o   28.523   2.7475   8.8726   1.1023   9.0010   2.0982   8.7306   2.3224   28.890   3.6314   28.157   4.1241 0.7324047 5.494971 
1 1 1   -9   14   41 f   26.998   2.9660   8.3740   1.0257   8.8996   1.7541   7.6339   2.4699   28.888   3.0361   25.108   5.0961 3.779907 5.931904 
1 1 1   -9   14   42 o   41.719   2.0001   17.752   1.1295   14.008   1.8463   23.651   2.9092   36.530   2.5271   46.907   3.1010 -10.37725 4.000280 
1 1 1   -9   14   43 o   48.858   3.1783   27.895   2.1819   23.639   4.0520   32.861   4.7278   44.799   4.5223   52.917   4.4672 -8.117588 6.356683 
1 1 1   -9   15    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   15    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   15    4 o  436.487   8.0920   0.0000   0.0000  ?   ?   1908.92   70.641  ?   ?   436.487   8.0920      ?      ? 
1 1 1   -9   15    5 o  239.964   2.6757  578.107   8.5563  565.837   21.194  586.414   14.349  237.800   4.4562  242.127   2.9632 -4.326523 5.351459 
1 1 1   -9   15    6 o  201.080   2.4038  383.987   5.2209  455.454   18.819  356.548   7.2253  213.346   4.4105  188.814   1.9134 24.53212 4.807607 
1 1 1   -9   15    7 o  365.618   3.9311  1318.37   18.463  1417.83   50.479  1261.01   29.110  376.236   6.7084  355.000   4.1000 21.23630 7.862145 
1 1 1   -9   15    8 o  192.708   1.9719  372.393   5.1562  377.048   8.8842  365.955   12.288  194.156   2.2879  191.259   3.2124 2.897369 3.943855 
1 1 1   -9   15    9 o  183.809   1.8695  342.591   4.7421  381.705   8.8013  296.896   10.282  195.349   2.2527  172.270   2.9843 23.07892 3.739050 
1 1 1   -9   15   10 o  242.572   2.4961  568.909   7.4102  526.230   11.087  654.928   22.346  229.361   2.4169  255.783   4.3681 -26.42204 4.992172 
1 1 1   -9   15   11 o  298.099   2.8838  895.383   11.251  915.882   18.493  863.542   28.726  302.550   3.0563  293.648   4.8913 8.902100 5.767612 
1 1 1   -9   15   12 o  247.589   2.5398  610.911   8.2277  601.986   13.354  625.237   21.433  245.291   2.7221  249.888   4.2886 -4.597076 5.079533 
1 1 1   -9   15   13 o  333.411   3.3225  1123.17   14.485  1156.37   23.845  1071.80   36.904  339.878   3.5079  326.943   5.6438 12.93457 6.645093 
1 1 1   -9   15   14 o  160.107   1.6820  257.794   3.6906  265.783   6.5188  247.370   8.5064  162.995   1.9997  157.220   2.7052 5.774597 3.364087 
1 1 1   -9   15   15 o  106.118   1.2492  112.654   1.8746  112.180   3.7693  113.123   3.7294  105.896   1.7797  106.341   1.7535 -0.4447708 2.498459 
1 1 1   -9   15   16 o   96.792   1.1851   91.649   1.5848   76.923   2.7218  112.177   3.7939   87.692   1.5519  105.892   1.7914 -18.19987 2.370131 
1 1 1   -9   15   17 f  140.977   1.5180  198.231   3.0176  216.438   6.4143  182.056   5.6986  147.069   2.1807  134.886   2.1124 12.18330 3.036052 
1 1 1   -9   15   18 o   19.903   1.8497   3.9687   0.5194   3.8769   1.0721   4.0550   1.0076   19.679   2.7241   20.128   2.5031 -0.4488811 3.699454 
1 1 1   -9   15   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   15   20 o   89.983   1.7940   0.0000   0.0000  ?   ?    81.012   3.2287  ?   ?    89.983   1.7940      ?      ? 
1 1 1   -9   15   21 o  102.797   1.3505  105.530   1.9597  113.947   4.1073   97.849   3.7478  106.709   1.9245   98.885   1.8950 7.823189 2.700919 
1 1 1   -9   15   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   15   23 o  133.647   2.4193   0.0000   0.0000  ?   ?   178.885   6.4666  ?   ?   133.647   2.4193      ?      ? 
1 1 1   -9   15   24 o  119.277   1.5870  141.361   2.6561  125.820   4.8445  160.223   5.8798  112.085   2.1611  126.470   2.3246 -14.38418 3.173965 
1 1 1   -9   15   25 f  247.152   2.5739  603.623   8.8418  731.747   20.641  507.611   15.468  269.608   3.8279  224.696   3.4419 44.91264 5.147764 
1 1 1   -9   15   26 f   67.193   1.2861   44.976   1.2157   39.257   2.2610   51.628   2.6296   62.599   1.8059   71.786   1.8316 -9.187077 2.572158 
1 1 1   -9   15   27 o   81.325   1.3418   66.178   1.5394   63.154   2.9245   69.538   3.2502   79.374   1.8423   83.277   1.9514 -3.902786 2.683650 
1 1 1   -9   15   28 o   85.716   1.3904   73.108   1.6715   82.634   3.7110   65.301   3.0413   90.744   2.0448   80.689   1.8846 10.05477 2.780760 
1 1 1   -9   15   29 o  109.800   1.4305  121.090   2.2173  131.878   4.5158  110.684   4.3561  114.618   1.9700  104.983   2.0747 9.635033 2.860937 
1 1 1   -9   15   30 o   21.363   2.6701   5.0867   0.7956   9.4065   1.6650   1.1336   1.5237   30.541   2.7259   12.185   4.5920 18.35575 5.340162 
1 1 1   -9   15   31 f   56.159   1.3718   31.422   1.0808   37.033   2.3869   26.779   1.9753   60.697   1.9663   51.621   1.9133 9.075893 2.743515 
1 1 1   -9   15   32 o   65.674   1.3972   43.466   1.2947   46.172   2.5651   40.707   2.6143   67.759   1.8928   63.590   2.0556 4.168385 2.794304 
1 1 1   -9   15   33 o   42.735   1.6742   18.494   0.9985   18.801   1.8371   18.128   2.1873   43.169   2.1278   42.301   2.5853 0.8677940 3.348335 
1 1 1   -9   15   34 o   70.273   1.3376   49.745   1.3278   53.173   2.7525   46.550   2.5651   72.608   1.8955   67.938   1.8878 4.670013 2.675196 
1 1 1   -9   15   35 o   19.696   3.0354   4.2266   0.8205   4.0765   1.7080   4.3653   1.5790   19.287   4.5050   20.104   4.0692 -0.8177986 6.070702 
1 1 1   -9   15   36 o   36.766   1.6396   13.753   0.8342   13.720   1.4899   13.796   1.8954   36.791   2.0248   36.742   2.5794 0.4985046E-01 3.279207 
1 1 1   -9   15   37 o   12.350   3.2910   1.1826   0.7975   0.3441   1.4377   2.2272   1.7910   10.105   4.2321   14.595   5.0411 -4.490104 6.582060 
1 1 1   -9   15   38 o   18.870   2.9596   3.9893   0.7725   4.7339   1.5606   3.2594   1.5299   20.761   3.9020   16.978   4.4510 3.782511 5.919165 
1 1 1   -9   15   39 o   20.880   3.4044   5.0568   0.9938   3.9936   1.9968   6.1102   1.9784   18.441   5.1937   23.318   4.4029 -4.876877 6.808796 
1 1 1   -9   15   40 o   19.062   3.3299   4.2158   0.8809   3.7263   1.5667   4.8445   2.0122   17.955   4.3929   20.169   5.0056 -2.213472 6.659817 
1 1 1   -9   15   41 o   51.039   1.7654   27.330   1.2561   28.843   2.3439   25.584   2.7064   52.794   2.2199   49.284   2.7457 3.509968 3.530864 
1 1 1   -9   15   42 o   49.457   2.0797   26.138   1.4538   27.138   2.9123   25.141   2.9030   50.461   2.8856   48.453   2.9957 2.008022 4.159489 
1 1 1   -9   15   43 o   23.311   5.0257   8.5337   1.8546   9.4986   3.4468   7.4097   4.0151   25.579   6.6695   21.042   7.5199 4.537415 10.05143 
1 1 1   -9   16    1 o   35.381   0.9725   0.0000   0.0000  ?   ?    12.518   0.6881  ?   ?    35.381   0.9725      ?      ? 
1 1 1   -9   16    2 o  359.970   4.4968  1298.09   22.873  1331.84   45.165  1263.45   46.341  364.725   6.1916  355.214   6.5230 9.511383 8.993603 
1 1 1   -9   16    3 o  559.153   6.7553  3134.04   53.285  3174.36  111.544  3097.16  102.021  562.532   9.9145  555.774   9.1783 6.757935 13.51066 
1 1 1   -9   16    4 o  563.133   6.5401  3174.86   51.994  3018.15   99.471  3346.48  108.933  548.630   9.0654  577.637   9.4292 -29.00739 13.08021 
1 1 1   -9   16    5 o  328.971   3.4029  1091.00   15.261  1031.53   35.466  1135.92   26.788  321.002   5.5243  336.941   3.9752 -15.93921 6.805859 
1 1 1   -9   16    6 o  267.368   2.9296  694.578   9.1599  775.440   29.224  657.662   13.342  278.320   5.2501  256.416   2.6016 21.90411 5.859285 
1 1 1   -9   16    7 o   94.368   2.0981   89.070   3.9598   89.070   3.9598  ?   ?    94.368   2.0981  ?   ?       ?      ? 
1 1 1   -9   16    8 o  372.843   3.5524  1396.95   17.192  1413.56   27.891  1370.27   44.817  375.846   3.7104  369.840   6.0590 6.006653 7.104836 
1 1 1   -9   16    9 o   46.296   0.8544   21.439   0.5591   20.410   1.1090   22.484   1.1274   45.176   1.2274   47.415   1.1889 -2.239456 1.708793 
1 1 1   -9   16   10 o  168.123   1.8363  279.884   4.0237  270.578   6.4635  295.231   10.660  164.474   1.9649  171.773   3.1029 -7.299591 3.672696 
1 1 1   -9   16   11 o  168.736   1.7868  289.478   4.0490  311.900   7.0287  259.009   9.5508  176.583   1.9902  160.890   2.9681 15.69354 3.573616 
1 1 1   -9   16   12 o  208.526   2.2363  440.976   6.2465  467.534   10.730  403.980   14.948  216.172   2.4819  200.881   3.7207 15.29080 4.472536 
1 1 1   -9   16   13 o   98.916   1.4275   94.385   1.8613   82.434   2.9583  114.662   5.0196   90.781   1.6294  107.051   2.3445 -16.27019 2.855091 
1 1 1   -9   16   14 o  134.912   1.5590  182.929   2.8229  186.584   4.7923  177.691   6.8690  136.572   1.7545  133.251   2.5775 3.321060 3.117941 
1 1 1   -9   16   15 o  206.948   2.3565  417.760   6.4979  375.438   10.537  485.846   16.951  193.675   2.7203  220.221   3.8487 -26.54590 4.712991 
1 1 1   -9   16   16 o  148.053   1.5343  218.885   3.2065  236.507   6.7215  202.810   6.1317  153.738   2.1860  142.367   2.1535 11.37138 3.068587 
1 1 1   -9   16   17 f  106.056   1.2785  112.474   1.9166  108.500   3.7448  116.641   3.9260  104.138   1.7980  107.974   1.8180 -3.835548 2.556945 
1 1 1   -9   16   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   16   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   16   20 o  114.997   1.9060   0.0000   0.0000  ?   ?   132.329   4.3837  ?   ?   114.997   1.9060      ?      ? 
1 1 1   -9   16   21 o   35.361   1.4342   12.509   0.7086   9.7413   1.3363   15.633   1.5084   31.197   2.1417   39.525   1.9081 -8.327948 2.868419 
1 1 1   -9   16   22 o   51.991   1.7017   0.0000   0.0000  ?   ?    27.049   1.7695  ?   ?    51.991   1.7017      ?      ? 
1 1 1   -9   16   23 o  142.455   1.6835  203.288   3.3876  202.150   6.9581  204.368   6.6017  142.060   2.4490  142.850   2.3107 -0.7903900 3.367043 
1 1 1   -9   16   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   16   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   16   26 o   78.667   1.6382   61.987   2.5774   61.987   2.5774  ?   ?    78.667   1.6382  ?   ?       ?      ? 
1 1 1   -9   16   27 o  124.153   1.4779  154.217   2.5860  145.963   4.8722  163.553   5.5112  120.635   2.0194  127.670   2.1584 -7.035179 2.955750 
1 1 1   -9   16   28 o   64.877   1.3423   42.146   1.2143   41.420   2.2026   43.039   2.7064   64.275   1.7134   65.480   2.0666 -1.205444 2.684543 
1 1 1   -9   16   29 o   54.253   1.3338   29.481   1.0208   31.208   2.1565   27.928   1.9384   55.754   1.9340   52.752   1.8373 3.001926 2.667555 
1 1 1   -9   16   30 o   83.794   1.3473   70.594   1.5803   71.556   2.9338   69.470   3.4253   84.444   1.7371   83.145   2.0598 1.298553 2.694514 
1 1 1   -9   16   31 o   26.177   1.8270   6.9906   0.6614   7.6308   1.2227   6.2362   1.4408   27.528   2.2207   24.825   2.9018 2.703125 3.654060 
1 1 1   -9   16   32 o   34.954   1.7897   12.012   0.8628   9.2959   1.4746   15.842   2.0797   30.337   2.4303   39.571   2.6279 -9.233530 3.579400 
1 1 1   -9   16   33 o   14.877   3.0775   2.3174   0.7119   2.9921   1.1459   1.2104   1.8801   16.778   3.5264   12.976   5.0446 3.802499 6.154953 
1 1 1   -9   16   34 o   21.709   2.5790   4.9765   0.7607   5.3361   1.4254   4.5650   1.6312   22.816   3.1237   20.601   4.1046 2.214579 5.158028 
1 1 1   -9   16   35 o   60.566   1.3678   37.182   1.1670   39.914   2.2948   34.354   2.3747   62.873   1.8249   58.260   2.0380 4.612778 2.735655 
1 1 1   -9   16   36 o   13.622   3.4335   1.7217   0.8572   2.5805   1.7633   0.9093   1.6681   15.469   5.0045   11.774   4.7022 3.695333 6.867027 
1 1 1   -9   16   37 f   25.426   2.0780   6.6780   0.7419   6.9396   1.6097   6.4543   1.3763   25.833   3.1157   25.019   2.7504 0.8135262 4.156005 
1 1 1   -9   16   38 o   41.519   1.8146   17.596   1.0551   20.675   2.3654   15.117   1.9046   44.723   2.6445   38.316   2.4855 6.407295 3.629205 
1 1 1   -9   16   39 o   18.408   3.0358   3.8899   0.7895   4.9705   1.5667   2.7924   1.5913   21.208   3.8343   15.608   4.7078 5.600549 6.071631 
1 1 1   -9   16   40 o   10.216   3.1582   0.0317   0.8682  -0.3656   1.9108   0.3625   1.5913   10.115   4.5396   10.317   4.3920 -0.2020044 6.316451 
1 1 1   -9   16   41 o   8.1762   2.7631  -1.7672   0.7985  -2.6296   1.3148  -0.4332   2.0337   6.0781   2.9959   10.274   4.6435 -4.196226 5.526129 
1 1 1   -9   16   42 o   12.758   3.5173   1.5734   0.9363   2.1166   1.7510   0.9492   2.0122   13.642   4.9570   11.873   4.9912 1.768876 7.034505 
1 1 1   -9   17    1 o  347.195   4.3221  1207.08   21.189  1206.47   43.776  1207.64   41.066  347.095   6.3060  347.294   5.9124 -0.1982727 8.644194 
1 1 1   -9   17    2 o  115.866   2.0018  134.330   3.2779  132.056   6.6539  136.538   6.4604  114.898   2.8956  116.833   2.7648 -1.935150 4.003564 
1 1 1   -9   17    3 o  220.160   3.1113  483.643   9.5819  468.974   17.495  501.405   21.184  216.492   4.0406  223.827   4.7323 -7.335098 6.222633 
1 1 1   -9   17    4 o  379.742   4.7218  1444.53   25.347  1446.92   51.594  1442.23   49.825  380.040   6.7880  379.445   6.5655 0.5944519 9.443644 
1 1 1   -9   17    5 o  362.049   3.9031  1323.65   19.217  1241.65   44.799  1385.25   33.654  352.069   6.3622  372.028   4.5230 -19.95947 7.806131 
1 1 1   -9   17    6 o  274.276   2.8517  747.465   9.6374  770.820   27.820  735.086   14.746  277.474   5.0131  271.078   2.7198 6.396240 5.703357 
1 1 1   -9   17    7 o  396.441   3.3442  1567.75   18.635  1662.72   40.461  1486.67   34.545  407.508   4.9645  385.375   4.4819 22.13284 6.688341 
1 1 1   -9   17    8 o  269.940   2.7379  729.145   9.5814  728.703   15.458  729.867   25.203  269.883   2.8639  269.996   4.6672 -0.1130981 5.475844 
1 1 1   -9   17    9 o   40.888   0.9612   16.915   0.5414   22.293   1.1274   11.947   1.0414   47.214   1.1940   34.562   1.5066 12.65189 1.922314 
1 1 1   -9   17   10 o   97.553   1.2746   85.573   1.4614   68.963   2.0675  125.629   4.9859   83.040   1.2449  112.066   2.2245 -29.02599 2.549149 
1 1 1   -9   17   11 o  403.875   3.8387  1639.93   20.224  1656.81   32.981  1613.16   52.285  406.777   4.0539  400.973   6.5198 5.804199 7.677395 
1 1 1   -9   17   12 o  124.542   1.4471  156.074   2.4502  160.939   4.2639  149.502   5.7600  126.845   1.6808  122.239   2.3560 4.605980 2.894121 
1 1 1   -9   17   13 o  375.716   3.7059  1421.92   18.320  1444.01   30.241  1387.95   46.476  379.673   3.9825  371.759   6.2509 7.913696 7.411702 
1 1 1   -9   17   14 o  112.757   1.5055  127.757   2.3507  132.041   4.2547  122.468   5.2531  114.886   1.8517  110.629   2.3742 4.257080 3.010936 
1 1 1   -9   17   15 o  130.533   1.5756  171.008   2.6907  172.760   4.4022  168.253   6.9212  131.414   1.6749  129.652   2.6691 1.761749 3.151138 
1 1 1   -9   17   16 o  257.935   2.3573  665.920   8.5878  681.197   17.805  651.687   16.589  260.781   3.4138  255.090   3.2516 5.691467 4.714544 
1 1 1   -9   17   17 f  128.494   1.4589  165.235   2.6503  170.225   5.3176  160.275   5.2838  130.430   2.0385  126.558   2.0875 3.871330 2.917741 
1 1 1   -9   17   18 o  149.348   2.5527   0.0000   0.0000  ?   ?   223.254   7.6247  ?   ?   149.348   2.5527      ?      ? 
1 1 1   -9   17   19 o   87.960   1.8825   77.414   3.3116   77.414   3.3116  ?   ?    87.960   1.8825  ?   ?       ?      ? 
1 1 1   -9   17   20 f   58.383   1.1828   33.741   0.9590   30.923   1.6896   37.442   2.2180   55.596   1.5195   61.171   1.8129 -5.574467 2.365531 
1 1 1   -9   17   21 o  167.313   2.5622   0.0000   0.0000  ?   ?   280.314   8.5739  ?   ?   167.313   2.5622      ?      ? 
1 1 1   -9   17   22 o   11.141   2.8816   0.9646   0.6006   1.3363   1.2012   0.5929   1.2012   12.072   4.1318   10.211   4.0176 1.861424 5.763101 
1 1 1   -9   17   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   17   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   17   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   17   26 o  103.352   1.3763  106.957   2.0090  102.396   3.8646  111.894   4.1841  101.065   1.9119  105.639   1.9804 -4.574081 2.752681 
1 1 1   -9   17   27 o   64.132   1.3209   41.237   1.1911   41.168   2.2426   41.315   2.5405   64.085   1.7497   64.179   1.9793 -0.9319305E-01 2.641754 
1 1 1   -9   17   28 o   41.688   1.5565   17.666   0.8982   22.300   1.8309   13.203   1.7633   47.140   1.9420   36.237   2.4331 10.90299 3.113069 
1 1 1   -9   17   29 o   47.855   1.2725   22.905   0.8550   24.124   1.8647   21.873   1.5790   49.017   1.9021   46.693   1.6908 2.323879 2.544960 
1 1 1   -9   17   30 o   14.844   3.1228   2.1136   0.7592   0.7772   1.4131   3.6649   1.6404   11.134   4.3643   18.554   4.4676 -7.419513 6.245522 
1 1 1   -9   17   31 o   74.620   1.4205   55.916   1.4937   63.569   3.1304   48.931   2.8570   79.504   1.9687   69.736   2.0484 9.768120 2.841075 
1 1 1   -9   17   32 o   60.057   1.4099   36.166   1.1925   40.741   2.5590   32.173   2.2333   63.594   2.0120   56.520   1.9757 7.073761 2.819815 
1 1 1   -9   17   33 o   16.781   3.1834   3.0169   0.7837   2.1719   1.4930   3.9506   1.6497   14.455   4.5978   19.108   4.4041 -4.653211 6.366781 
1 1 1   -9   17   34 o   59.054   1.3814   35.145   1.1508   37.899   2.4361   32.680   2.1811   61.229   1.9893   56.879   1.9173 4.350418 2.762889 
1 1 1   -9   17   35 o   29.266   2.0551   8.7912   0.8493   9.4740   1.7203   8.1254   1.6773   30.408   2.8287   28.123   2.9821 2.284880 4.110252 
1 1 1   -9   17   36 o   26.991   1.9434   7.5448   0.7278   8.1746   1.3548   6.8137   1.5729   28.305   2.3932   25.678   3.0626 2.626097 3.886754 
1 1 1   -9   17   37 o   17.323   3.1016   3.3695   0.7622   3.6065   1.4899   3.1212   1.5606   17.995   4.2103   16.652   4.5556 1.343386 6.203269 
1 1 1   -9   17   38 o   39.625   1.9368   16.296   1.0748   16.730   2.0122   15.799   2.3071   40.308   2.4960   38.942   2.9622 1.366245 3.873592 
1 1 1   -9   17   39 o   20.627   3.1896   4.8473   0.8904   4.4820   1.5821   5.3176   2.0367   19.940   4.1076   21.314   4.8807 -1.373657 6.379135 
1 1 1   -9   17   40 o   23.403   2.7001   6.0713   0.8708   6.6601   1.7572   5.4927   1.7265   24.799   3.5428   22.007   4.0757 2.792076 5.400289 
1 1 1   -9   17   41 o   51.117   1.7230   27.183   1.2418   30.554   2.5958   24.091   2.3808   54.186   2.3953   48.049   2.4775 6.136860 3.446063 
1 1 1   -9   17   42 o   46.841   2.8479   23.736   1.6011   21.387   2.3747   28.597   4.9152   44.995   2.6388   48.688   5.0476 -3.693092 5.695792 
1 1 1   -9   18    1 o  167.858   2.1584  280.296   4.5812  287.720   12.678  276.096   7.1731  169.571   3.7383  166.144   2.1587 3.426910 4.316805 
1 1 1   -9   18    2 o  318.896   4.0387  1018.59   18.209  1002.34   36.655  1034.62   36.185  316.363   5.7932  321.430   5.6288 -5.067261 8.077387 
1 1 1   -9   18    3 o  391.978   4.6978  1537.00   25.995  1618.44   54.482  1462.69   49.717  401.875   6.7785  382.082   6.5061 19.79391 9.395573 
1 1 1   -9   18    4 o  183.477   2.8128  335.614   7.2352  320.683   13.274  353.504   15.904  179.017   3.7075  187.936   4.2312 -8.919113 5.625674 
1 1 1   -9   18    5 o  182.569   2.3096  319.016   4.7362  372.126   16.159  296.995   6.7000  192.819   4.1901  172.319   1.9441 20.50066 4.619148 
1 1 1   -9   18    6 o  257.681   2.7852  660.200   8.4715  677.305   25.992  651.930   12.568  260.074   4.9971  255.287   2.4615 4.786972 5.570410 
1 1 1   -9   18    7 o  409.391   4.1025  1695.58   23.362  1871.85   44.108  1497.08   49.671  432.322   5.1013  386.459   6.4264 45.86353 8.204997 
1 1 1   -9   18    8 o  334.627   3.2251  1128.00   14.051  1150.77   22.939  1092.01   36.265  339.109   3.3822  330.146   5.4923 8.963470 6.450127 
1 1 1   -9   18    9 o  314.999   3.0244  991.419   12.299  985.067   19.716  1001.95   32.692  313.751   3.1420  316.246   5.1688 -2.494720 6.048848 
1 1 1   -9   18   10 o  163.123   1.7034  269.346   3.7771  286.977   6.6570  246.224   8.7306  169.378   1.9651  156.867   2.7828 12.51086 3.406723 
1 1 1   -9   18   11 o  305.472   3.0209  927.927   11.913  907.271   19.003  962.632   31.930  301.068   3.1560  309.876   5.1521 -8.807892 6.041898 
1 1 1   -9   18   12 o  140.087   1.6373  190.503   2.9789  172.692   4.6879  221.549   8.1715  131.390   1.7840  148.785   2.7461 -17.39490 3.274672 
1 1 1   -9   18   13 o  289.078   2.9479  825.478   10.939  791.331   17.246  884.695   29.909  281.153   3.0670  297.002   5.0351 -15.84933 5.895715 
1 1 1   -9   18   14 o  103.832   1.3958  106.620   1.9103  102.230   3.1027  113.652   4.9705  101.094   1.5346  106.571   2.3320 -5.477089 2.791631 
1 1 1   -9   18   15 o  125.409   1.5648  156.215   2.7321  203.194   6.0395  117.409   4.9889  142.502   2.1191  108.315   2.3030 34.18639 3.129578 
1 1 1   -9   18   16 o  115.327   1.4034  134.304   2.1636  139.632   3.6772  126.689   5.2562  118.144   1.5562  112.510   2.3359 5.634026 2.806799 
1 1 1   -9   18   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   18   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   18   19 o   15.228   2.2463   2.3799   0.6130  -1.1796   1.4715   4.9213   1.0506   8.2832   3.8171   22.173   2.3692 -13.88973 4.492566 
1 1 1   -9   18   20 o  124.535   2.1498   0.0000   0.0000  ?   ?   155.228   5.3545  ?   ?   124.535   2.1498      ?      ? 
1 1 1   -9   18   21 o   92.411   1.8815   0.0000   0.0000  ?   ?    85.466   3.4775  ?   ?    92.411   1.8815      ?      ? 
1 1 1   -9   18   22 o  153.323   2.7780  235.579   8.5186  235.579   8.5186  ?   ?   153.323   2.7780  ?   ?       ?      ? 
1 1 1   -9   18   23 o   81.655   3.5383   0.0000   0.0000  ?   ?    66.966   5.7784  ?   ?    81.655   3.5383      ?      ? 
1 1 1   -9   18   24 o   77.475   1.2586   60.129   1.3647   60.297   2.5221   59.932   2.9737   77.602   1.6250   77.348   1.9223 0.2549820 2.517122 
1 1 1   -9   18   25 o   91.055   1.9737   0.0000   0.0000  ?   ?    83.094   3.5942  ?   ?    91.055   1.9737      ?      ? 
1 1 1   -9   18   26 o  107.696   1.4679  116.261   2.2321  126.797   4.6019  106.337   4.3346  112.436   2.0464  102.957   2.1051 9.478867 2.935841 
1 1 1   -9   18   27 o   79.545   1.3060   62.904   1.4573   55.099   2.6542   72.407   3.2317   74.128   1.7903   84.962   1.9019 -10.83376 2.611944 
1 1 1   -9   18   28 o   72.600   1.2319   52.847   1.2643   54.150   2.5835   51.597   2.4760   73.474   1.7581   71.725   1.7261 1.748848 2.463802 
1 1 1   -9   18   29 o   25.441   2.2185   6.6743   0.7699   7.5878   1.4100   5.5757   1.6957   27.443   2.5691   23.438   3.6175 4.004427 4.436901 
1 1 1   -9   18   30 o   11.481   2.8184   1.1938   0.5677   1.5237   1.0998   0.8417   1.1735   12.334   3.9485   10.628   4.0227 1.705995 5.636748 
1 1 1   -9   18   31 o   40.062   1.6070   15.897   0.8785   14.420   1.4838   18.042   2.1535   37.861   1.9595   42.264   2.5477 -4.402489 3.214068 
1 1 1   -9   18   32 o   23.784   2.3141   5.9342   0.7364   4.3069   1.4531   7.6063   1.4930   20.183   3.7402   27.385   2.7259 -7.202333 4.628147 
1 1 1   -9   18   33 o   48.033   1.4430   22.946   0.9649   19.790   1.6988   27.095   2.2333   44.295   1.9176   51.771   2.1569 -7.476139 2.886090 
1 1 1   -9   18   34 o   22.671   2.6342   5.6856   0.7684   7.1516   1.4008   3.9045   1.7019   26.483   2.6447   18.859   4.5565 7.624428 5.268410 
1 1 1   -9   18   35 o   60.461   1.5023   37.087   1.2676   37.085   2.3194   37.088   2.7955   60.541   1.9155   60.381   2.3149 0.1595612 3.004647 
1 1 1   -9   18   36 o   12.245   3.3094   1.0280   0.8509  -0.0891   1.7572   2.0767   1.6497   10.344   4.5124   14.147   4.8422 -3.802663 6.618772 
1 1 1   -9   18   37 o   17.840   3.5159   3.6554   0.9532   2.5590   2.0029   4.6510   1.8186   15.383   5.3294   20.297   4.5874 -4.914650 7.031812 
1 1 1   -9   18   38 o   26.142   2.4166   7.0217   0.8564   6.0641   1.4193   8.4787   2.1596   24.134   2.9403   28.150   3.8359 -4.015759 4.833179 
1 1 1   -9   18   39 o   40.161   1.8120   16.788   1.0101   17.083   1.8340   16.426   2.2487   40.726   2.2516   39.596   2.8396 1.130253 3.623959 
1 1 1   -9   18   40 o   20.873   3.4674   5.2645   1.0091   4.6940   2.0152   5.8368   2.0214   19.567   5.0988   22.178   4.7004 -2.611551 6.934743 
1 1 1   -9   18   41 o   10.875   2.7136   0.1569   0.7027   2.7617   1.4162  -2.4084   1.3947   15.261   4.3986   6.4897   3.1791 8.771523 5.427192 
1 1 1   -9   18   42 o   22.250   4.6307   7.2110   1.6710   4.8384   3.5451   9.3266   3.1611   18.160   6.9571   26.340   6.1132 -8.180231 9.261311 
1 1 1   -9   19    1 o   47.812   1.7418   22.215   1.1162   12.909   1.8893   35.654   2.7279   35.922   2.6297   59.702   2.2846 -23.78053 3.483502 
1 1 1   -9   19    2 o  238.212   3.5743  569.104   12.003  546.438   24.760  590.432   23.298  233.585   5.3000  242.839   4.7970 -9.253845 7.148551 
1 1 1   -9   19    3 o  471.243   5.5888  2227.33   37.207  2262.10   76.772  2194.63   72.198  474.773   8.0852  467.713   7.7182 7.060272 11.17767 
1 1 1   -9   19    4 o  230.376   3.0537  531.644   9.9395  511.620   20.054  551.322   19.707  226.066   4.4354  234.687   4.1985 -8.621078 6.107447 
1 1 1   -9   19    5 o  116.828   2.0930  134.598   3.3951  155.053   7.9165  119.240   5.9443  124.484   3.1798  109.173   2.7224 15.31029 4.185976 
1 1 1   -9   19    6 o  233.602   2.6509  549.219   7.4335  536.838   21.925  555.571   11.247  231.539   4.7346  235.664   2.3861 -4.125626 5.301893 
1 1 1   -9   19    7 f  322.686   2.7560  1042.68   12.568  1021.52   25.470  1063.30   24.813  319.445   3.9866  325.927   3.8064 -6.482025 5.511980 
1 1 1   -9   19    8 o  358.460   3.4514  1289.30   15.886  1295.76   25.421  1278.53   42.357  359.806   3.5326  357.114   5.9304 2.691620 6.902820 
1 1 1   -9   19    9 o  302.740   3.0158  934.343   12.117  1003.99   20.662  835.577   29.301  316.720   3.2619  288.760   5.0735 27.96057 6.031660 
1 1 1   -9   19   10 o   64.698   0.9808   42.428   0.8780   47.770   1.6497   36.351   1.8770   69.111   1.1935   60.285   1.5568 8.826050 1.961620 
1 1 1   -9   19   11 o  302.699   3.1088  909.993   12.010  887.067   18.917  949.856   32.892  297.675   3.1775  307.724   5.3444 -10.04886 6.217648 
1 1 1   -9   19   12 o  261.685   2.7678  681.180   9.1798  668.206   14.389  704.044   25.356  258.381   2.7845  264.989   4.7844 -6.607727 5.535692 
1 1 1   -9   19   13 o   61.689   1.2877   34.368   0.9866   25.977   1.4438   52.473   3.1150   50.961   1.4166   72.417   2.1507 -21.45616 2.575353 
1 1 1   -9   19   14 o   56.903   1.1548   32.934   0.9010   43.558   1.8524   22.874   1.7541   65.990   1.4036   47.816   1.8342 18.17360 2.309634 
1 1 1   -9   19   15 o  157.800   1.8604  246.754   3.8270  238.639   6.1501  260.121   10.131  154.434   1.9912  161.166   3.1432 -6.731293 3.720803 
1 1 1   -9   19   16 o  188.559   2.7162  355.030   7.2097  333.118   13.455  380.323   15.532  182.330   3.6898  194.788   3.9869 -12.45767 5.432329 
1 1 1   -9   19   17 o   72.278   1.6085   52.277   1.6421   48.467   3.2225   56.236   3.3485   69.592   2.3153   74.964   2.2334 -5.372421 3.216932 
1 1 1   -9   19   18 o  230.412   2.3380  531.899   7.6130  530.635   15.547  533.112   14.918  230.134   3.3779  230.689   3.2333 -0.5548401 4.675918 
1 1 1   -9   19   19 o   48.538   1.0847   23.510   0.7400   22.665   1.3763   24.493   1.6005   47.599   1.4457   49.478   1.6174 -1.879635 2.169322 
1 1 1   -9   19   20 o  103.292   1.4227  106.753   2.0772  105.219   4.0643  108.355   4.2486  102.535   1.9819  104.049   2.0416 -1.514442 2.845363 
1 1 1   -9   19   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   19   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   19   23 o   58.016   1.7859   34.003   1.4439   41.702   2.9522   26.631   2.8262   64.508   2.2883   51.525   2.7426 12.98227 3.571808 
1 1 1   -9   19   24 f   70.872   1.2132   50.573   1.2068   56.058   2.3654   44.860   2.4637   74.824   1.5807   66.920   1.8408 7.904068 2.426340 
1 1 1   -9   19   25 o   92.393   1.4008   85.615   1.8292   87.552   3.6188   83.635   3.6987   93.455   1.9361   91.330   2.0249 2.124817 2.801568 
1 1 1   -9   19   26 o  105.165   1.3638  109.346   2.0013   93.183   3.5543  130.176   4.5803   96.408   1.8434  113.922   2.0103 -17.51351 2.727507 
1 1 1   -9   19   27 o   13.181   3.0472   1.6894   0.6608   1.9784   1.2534   1.3670   1.3978   13.889   4.1759   12.473   4.4390 1.415384 6.094469 
1 1 1   -9   19   28 o   45.014   1.2476   20.376   0.7913   21.541   1.5452   19.154   1.6220   46.343   1.6671   43.684   1.8565 2.658604 2.495201 
1 1 1   -9   19   29 o   25.942   2.5174   7.3088   0.8275   9.8703   1.5790   4.4882   1.7388   31.302   2.5222   20.582   4.3575 10.72001 5.034837 
1 1 1   -9   19   30 o   80.427   1.3197   64.985   1.5002   68.555   3.0566   61.544   2.9460   82.598   1.8503   78.255   1.8823 4.343636 2.639477 
1 1 1   -9   19   31 o   29.025   2.0648   8.9292   0.7651   10.282   1.2902   6.9581   1.8801   31.956   2.0188   26.094   3.6025 5.861961 4.129600 
1 1 1   -9   19   32 o   22.948   2.3755   5.3552   0.7663   5.9965   1.6742   4.8138   1.4131   24.191   3.4605   21.705   3.2554 2.486433 4.751008 
1 1 1   -9   19   33 o   64.694   1.3283   42.232   1.2140   45.072   2.4607   39.466   2.3962   66.853   1.8404   62.535   1.9158 4.317844 2.656575 
1 1 1   -9   19   34 f   46.345   1.7394   21.720   1.1268   20.386   2.0367   23.372   2.5221   44.820   2.2722   47.870   2.6344 -3.050076 3.478864 
1 1 1   -9   19   35 o   30.494   2.2518   10.223   0.8742   12.995   1.5606   6.6939   1.9876   35.763   2.1818   25.224   3.9399 10.53957 4.503667 
1 1 1   -9   19   36 o   30.186   2.0682   9.3626   0.8774   8.4234   1.6159   10.479   1.9200   28.573   2.8277   31.800   3.0189 -3.227112 4.136361 
1 1 1   -9   19   37 o   31.368   2.0397   10.228   0.8930   10.294   1.6404   10.150   1.9599   31.590   2.5964   31.146   3.1464 0.4445610 4.079355 
1 1 1   -9   19   38 o   44.125   1.5767   19.957   0.9836   19.249   1.9384   20.687   1.9968   43.327   2.2370   44.923   2.2225 -1.596088 3.153299 
1 1 1   -9   19   39 o   20.007   3.2704   4.6555   0.9083   5.3760   1.9016   3.9967   1.7388   21.559   4.5514   18.454   4.6976 3.104670 6.540873 
1 1 1   -9   19   40 o   32.753   1.9571   11.351   0.8923   11.775   1.6466   10.850   1.9476   33.605   2.4499   31.900   3.0527 1.705091 3.914204 
1 1 1   -9   19   41 o   18.059   3.4109   3.9573   0.8823   3.3147   1.6067   4.7401   1.9569   16.533   4.6596   19.585   4.9824 -3.052557 6.821764 
1 1 1   -9   19   42 o   23.629   5.2724   8.8314   1.9129   7.7629   3.1918   10.429   4.7739   23.128   6.5834   24.131   8.2372 -1.002964 10.54479 
1 1 1   -9   20    1 o  133.049   2.2018  176.449   4.1036  185.481   9.0501  168.957   7.5080  136.146   3.3237  129.951   2.8888 6.195465 4.403608 
1 1 1   -9   20    2 o  191.686   2.5318  367.734   6.8628  371.202   13.692  364.250   13.759  192.592   3.5546  190.778   3.6061 1.814102 5.063560 
1 1 1   -9   20    3 o  222.582   3.3254  495.550   10.454  477.619   20.125  514.931   21.753  218.402   4.6072  226.761   4.7964 -8.358231 6.650741 
1 1 1   -9   20    4 o   69.590   1.6108   48.589   1.5765   42.056   3.1150   55.284   3.1918   64.838   2.4021   74.342   2.1467 -9.503662 3.221574 
1 1 1   -9   20    5 o   39.428   2.0917   15.536   1.1647   16.186   2.4269   14.936   2.2395   40.220   3.0170   38.636   2.8982 1.583702 4.183485 
1 1 1   -9   20    6 o  138.996   2.2893  193.305   4.4978  202.850   9.1423  184.062   8.8535  142.374   3.2107  135.618   3.2641 6.755295 4.578520 
1 1 1   -9   20    7 o  157.220   1.6110  243.101   3.4386  272.889   8.5186  222.938   5.7661  165.151   2.5791  149.290   1.9312 15.86137 3.221957 
1 1 1   -9   20    8 o  283.010   2.8219  810.770   10.374  839.884   16.985  765.084   26.653  289.699   2.9315  276.321   4.8228 13.37769 5.643826 
1 1 1   -9   20    9 o  129.100   1.7373  167.252   3.0538  169.863   5.2992  163.701   7.2069  130.305   2.0334  127.895   2.8175 2.409691 3.474624 
1 1 1   -9   20   10 o  111.461   1.5202  126.681   2.2904  139.813   4.0612  109.695   5.2531  118.223   1.7176  104.699   2.5087 13.52406 3.040314 
1 1 1   -9   20   11 f   33.025   1.1895   10.223   0.5146   7.9595   0.7987   14.325   1.4469   28.209   1.4157   37.840   1.9119 -9.630632 2.378966 
1 1 1   -9   20   12 o   92.653   1.4245   81.149   1.5932   71.796   2.3347  101.247   5.0166   84.722   1.3779  100.583   2.4938 -15.86036 2.849092 
1 1 1   -9   20   13 o  287.763   3.0806  817.331   11.089  785.657   17.074  876.017   31.635  280.121   3.0476  295.406   5.3546 -15.28552 6.161129 
1 1 1   -9   20   14 o  182.145   2.2424  336.270   5.2297  348.386   8.4326  316.486   13.769  186.582   2.2598  177.707   3.8740 8.874680 4.484896 
1 1 1   -9   20   15 o   51.962   1.2326   27.368   0.8743   37.850   1.8524   17.999   1.6558   61.512   1.5057   42.413   1.9520 19.09906 2.465277 
1 1 1   -9   20   16 o   81.030   1.5290   65.176   1.6713   62.801   2.8078   68.668   4.1288   79.229   1.7719   82.830   2.4923 -3.600677 3.058005 
1 1 1   -9   20   17 o  132.927   1.7164  174.361   2.8749  167.952   4.4575  186.003   8.0978  129.566   1.7202  136.288   2.9708 -6.722107 3.432892 
1 1 1   -9   20   18 o   18.825   2.0819   3.6199   0.5144   3.6864   0.8817   3.5267   1.2349   19.191   2.2971   18.459   3.4727 0.7321301 4.163705 
1 1 1   -9   20   19 o  132.537   1.6557  175.637   3.0997  188.037   6.4235  164.072   5.9904  137.053   2.3435  128.022   2.3396 9.030762 3.311424 
1 1 1   -9   20   20 o   8.9212   2.8567  -1.2742   0.8095  -2.4545   1.6220  -0.0983   1.6159   7.5717   3.6437   10.271   4.4007 -2.699089 5.713406 
1 1 1   -9   20   21 o   46.158   1.1943   21.168   0.7702   26.723   1.6927   16.530   1.4131   51.675   1.6378   40.641   1.7386 11.03479 2.388503 
1 1 1   -9   20   22 o   75.694   1.7463   57.929   1.8095   61.142   3.2195   53.806   4.1318   78.136   2.0602   73.251   2.8203 4.884300 3.492628 
1 1 1   -9   20   23 o  111.985   2.2700  125.712   5.0842  125.712   5.0842  ?   ?   111.985   2.2700  ?   ?       ?      ? 
1 1 1   -9   20   24 o   69.337   1.5883   48.144   2.2026   48.144   2.2026  ?   ?    69.337   1.5883  ?   ?       ?      ? 
1 1 1   -9   20   25 o   87.592   1.7290   76.886   3.0290   76.886   3.0290  ?   ?    87.592   1.7290  ?   ?       ?      ? 
1 1 1   -9   20   26 o   48.603   1.3239   23.551   0.9051   20.939   1.6773   26.613   1.9661   45.695   1.8353   51.510   1.9084 -5.814785 2.647734 
1 1 1   -9   20   27 o   63.800   1.2598   40.721   1.1336   36.646   2.1565   45.238   2.3900   60.444   1.7839   67.157   1.7794 -6.713810 2.519668 
1 1 1   -9   20   28 o   71.837   1.3674   51.939   1.3826   54.129   2.6604   49.570   2.8785   73.435   1.8114   70.239   2.0491 3.196922 2.734896 
1 1 1   -9   20   29 o   8.2294   2.5299  -0.2682   0.5470  -0.7188   0.9800   0.3011   1.2380   6.8240   3.1324   9.6348   3.9736 -2.810780 5.059771 
1 1 1   -9   20   30 o   64.536   1.3185   41.600   1.1901   38.876   2.1535   44.965   2.6604   62.213   1.7307   66.860   1.9895 -4.647221 2.636950 
1 1 1   -9   20   31 o   37.633   1.7491   14.966   0.8724   19.541   1.6589   9.8918   1.8401   44.062   1.8824   31.204   2.9486 12.85871 3.498239 
1 1 1   -9   20   32 o   15.744   3.2256   2.6375   0.7555   3.0659   1.2165   1.9354   1.9937   16.937   3.6936   14.550   5.2892 2.386848 6.451208 
1 1 1   -9   20   33 o   26.946   1.9364   7.4995   0.7246   8.8166   1.4162   6.1194   1.4838   29.461   2.4035   24.431   3.0367 5.029812 3.872783 
1 1 1   -9   20   34 o   27.405   2.7480   8.5693   0.9055   10.933   1.5790   5.3914   2.1228   32.778   2.4087   22.031   4.9402 10.74649 5.496092 
1 1 1   -9   20   35 o   39.480   1.8006   15.825   0.9763   15.114   1.6927   16.795   2.3071   38.553   2.1953   40.408   2.8547 -1.855343 3.601197 
1 1 1   -9   20   36 o   15.324   3.2307   2.5927   0.7508   2.1903   1.3978   3.0597   1.6220   14.167   4.4407   16.481   4.6936 -2.314065 6.461394 
1 1 1   -9   20   37 o   26.201   2.3149   7.2126   0.8570   6.8659   1.6620   7.5817   1.7695   25.560   3.2511   26.841   3.2962 -1.281132 4.629715 
1 1 1   -9   20   38 o   28.246   2.5121   8.5243   1.0003   8.7521   2.1105   8.3190   1.9016   28.527   3.6990   27.965   3.3999 0.5622311 5.024130 
1 1 1   -9   20   39 o   18.583   3.2509   4.1121   0.9203   5.5634   1.6527   2.2886   2.0767   22.654   3.6477   14.512   5.3822 8.142143 6.501830 
1 1 1   -9   20   40 o   13.863   3.4997   2.0546   0.8395   1.3978   1.4162   3.0106   2.0613   11.893   4.4378   15.833   5.4127 -3.940645 6.999409 
1 1 1   -9   20   41 o   10.953   3.3659   0.3762   0.9729   0.6513   1.9692   0.1075   1.9231   11.364   4.8632   10.542   4.6549 0.8215427 6.731887 
1 1 1   -9   21    1 o   78.939   1.7187   61.896   1.9055   52.666   3.5144   72.828   4.1626   72.557   2.4218   85.322   2.4393 -12.76481 3.437366 
1 1 1   -9   21    2 o  335.126   4.2624  1124.79   20.168  1091.71   38.735  1160.73   42.074  330.013   5.8687  340.239   6.1830 -10.22690 8.524737 
1 1 1   -9   21    3 o  194.431   2.6528  378.293   7.2669  380.875   15.335  375.966   13.812  195.052   3.9311  193.810   3.5632 1.241928 5.305655 
1 1 1   -9   21    4 o   55.238   1.7533   30.412   1.3649   34.029   2.9092   27.215   2.5713   58.320   2.4941   52.156   2.4650 6.164421 3.506680 
1 1 1   -9   21    5 o   82.765   1.7413   68.197   2.0291   76.210   4.3745   61.265   3.7847   87.277   2.5061   78.254   2.4182 9.022942 3.482597 
1 1 1   -9   21    6 o  153.290   2.3327  235.266   5.0546  230.215   10.193  240.233   10.027  151.654   3.3606  154.924   3.2361 -3.269989 4.665369 
1 1 1   -9   21    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   21    8 o  146.829   1.8149  215.963   3.7488  219.676   7.1209  211.836   7.9165  148.170   2.4030  145.489   2.7207 2.680359 3.629898 
1 1 1   -9   21    9 o  133.594   1.5429  175.956   2.6874  167.584   4.3008  189.902   7.1639  129.434   1.6614  137.753   2.6003 -8.318756 3.085709 
1 1 1   -9   21   10 f   55.519   1.1220   29.393   0.8207   24.493   1.2933   37.902   2.2456   49.486   1.3068   61.553   1.8241 -12.06738 2.243909 
1 1 1   -9   21   11 o   70.894   1.2599   47.538   1.1313   40.615   1.7142   60.976   3.3270   63.723   1.3450   78.065   2.1309 -14.34241 2.519888 
1 1 1   -9   21   12 o  112.989   1.5451  130.660   2.3153  143.253   3.9782  113.126   5.5388  119.666   1.6622  106.312   2.6050 13.35397 3.090124 
1 1 1   -9   21   13 o  153.659   1.8606  239.172   3.7870  250.488   6.3744  222.609   9.3297  158.222   2.0144  149.096   3.1287 9.126022 3.721133 
1 1 1   -9   21   14 o  181.976   2.0853  328.276   4.8178  319.325   7.5448  344.088   13.329  178.636   2.1118  185.315   3.5964 -6.678604 4.170591 
1 1 1   -9   21   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   21   17 o  111.095   1.5369  125.248   2.3040  134.034   4.0182  113.440   5.4006  115.742   1.7358  106.447   2.5367 9.294991 3.073781 
1 1 1   -9   21   18 o   54.463   1.2571   29.235   0.8975   27.749   1.4438   31.675   2.3716   52.668   1.3707   56.257   2.1078 -3.588734 2.514296 
1 1 1   -9   21   19 o   24.360   2.0836   6.9030   0.5719   2.6020   1.1950   10.850   1.0967   15.790   3.8201   32.930   1.6652 -17.14009 4.167231 
1 1 1   -9   21   20 o   85.855   1.2291   73.495   1.4873   81.568   3.1703   66.361   2.8017   90.279   1.7558   81.431   1.7203 8.847565 2.458101 
1 1 1   -9   21   21 o   42.706   1.3923   18.560   0.8140   20.665   1.4838   16.002   1.8033   45.440   1.6327   39.971   2.2557 5.469246 2.784556 
1 1 1   -9   21   22 o   29.251   2.0405   8.8100   0.7885   9.7628   1.3548   7.4834   1.8862   31.215   2.1701   27.287   3.4562 3.927265 4.080984 
1 1 1   -9   21   23 o   47.324   1.4274   22.038   0.9394   18.257   1.6466   27.061   2.1873   42.687   1.9287   51.961   2.1047 -9.274048 2.854731 
1 1 1   -9   21   24 o   90.578   1.3697   82.218   1.7524   81.390   3.3976   83.101   3.6188   90.113   1.8852   91.044   1.9874 -0.9307404 2.739303 
1 1 1   -9   21   25 o   76.957   1.2738   59.195   1.3814   52.141   2.6204   67.059   2.9215   72.120   1.8167   81.793   1.7859 -9.672134 2.547510 
1 1 1   -9   21   26 o   65.504   1.2677   42.745   1.1667   38.489   2.1443   47.825   2.5590   61.957   1.7304   69.050   1.8530 -7.093105 2.535333 
1 1 1   -9   21   27 o   40.337   1.4060   15.755   0.7579   13.455   1.2227   19.504   1.9937   36.628   1.6690   44.046   2.2632 -7.417595 2.812080 
1 1 1   -9   21   28 o   17.488   2.9262   2.9551   0.7905   0.9308   1.3824   5.6586   1.8463   11.394   4.3504   23.582   3.9146 -12.18740 5.852391 
1 1 1   -9   21   29 o   30.551   2.0295   9.4114   0.8745   10.389   1.8493   8.5340   1.6589   32.050   2.8851   29.051   2.8551 2.999235 4.058970 
1 1 1   -9   21   30 o   43.502   1.4737   19.181   0.8968   20.945   1.7172   17.252   1.8770   45.637   1.8814   41.367   2.2687 4.270359 2.947332 
1 1 1   -9   21   31 o   45.659   1.3880   20.981   0.8945   20.395   1.7142   21.621   1.8708   45.002   1.9045   46.315   2.0197 -1.312370 2.776057 
1 1 1   -9   21   32 o   34.685   1.9903   12.378   0.9224   12.936   1.5729   11.588   2.2303   35.764   2.1990   33.607   3.3182 2.156624 3.980677 
1 1 1   -9   21   33 o   15.157   3.1644   2.4780   0.7262   2.6388   1.4223   2.3101   1.4838   15.590   4.3810   14.725   4.5673 0.8655748 6.328746 
1 1 1   -9   21   34 o   28.433   2.2161   8.3646   0.8863   9.3788   1.7787   7.3574   1.7664   30.207   2.9442   26.659   3.3130 3.548496 4.432163 
1 1 1   -9   21   35 o   18.663   3.6364   3.9571   0.9938   4.2731   1.9139   3.6157   2.0675   19.455   4.9144   17.871   5.3612 1.583433 7.272754 
1 1 1   -9   21   36 o   50.476   1.6870   26.137   1.1998   29.319   2.4515   23.086   2.3501   53.537   2.2895   47.415   2.4782 6.121578 3.373921 
1 1 1   -9   21   37 o   19.078   3.0929   4.1163   0.8183   3.6372   1.6742   4.5742   1.6005   17.851   4.6454   20.305   4.0847 -2.454075 6.185840 
1 1 1   -9   21   38 o   37.035   1.9029   14.299   0.9894   14.349   1.8555   14.242   2.1197   37.211   2.4932   36.859   2.8754 0.3521080 3.805749 
1 1 1   -9   21   39 o   8.8562   2.8842  -0.8611   0.8018  -0.0522   1.8862  -1.4592   1.3947   10.381   4.5935   7.3313   3.4891 3.049801 5.768409 
1 1 1   -9   21   40 o   43.308   2.1228   20.010   1.2971   18.497   2.5897   21.529   2.5989   41.563   3.1154   45.054   2.8842 -3.490486 4.245509 
1 1 1   -9   21   41 o   14.290   3.6694   1.6637   1.1905   3.9076   1.9354  -1.9231   3.0935   17.594   5.1652   10.986   5.2133 6.607689 7.338760 
1 1 1   -9   22    1 o   99.955   1.9313   99.613   2.7078   95.244   4.9797  104.820   5.9351   97.566   2.5520  102.345   2.8996 -4.778709 3.862644 
1 1 1   -9   22    2 o   77.155   1.6501   58.798   1.7798   71.660   4.0182   48.571   3.1949   84.632   2.3739   69.677   2.2926 14.95459 3.300239 
1 1 1   -9   22    3 o  144.774   2.3143  209.569   4.7317  193.395   9.1576  226.861   9.7905  138.999   3.2941  150.548   3.2516 -11.54893 4.628625 
1 1 1   -9   22    4 f  234.930   3.2307  552.815   10.727  544.392   20.933  561.669   22.002  233.103   4.4900  236.758   4.6465 -3.654282 6.461380 
1 1 1   -9   22    5 o  235.031   3.2069  553.670   10.654  543.633   21.547  563.487   21.074  232.913   4.6255  237.148   4.4432 -4.234360 6.413865 
1 1 1   -9   22    6 o  139.895   2.2782  195.870   4.5058  192.365   8.8474  199.508   9.1822  138.622   3.1912  141.169   3.2522 -2.547104 4.556365 
1 1 1   -9   22    7 o  244.710   2.1955  596.482   7.3958  621.625   17.301  577.711   12.918  249.159   3.4720  240.261   2.6883 8.898270 4.391068 
1 1 1   -9   22    8 o  180.790   2.1515  325.433   5.3954  312.127   9.5723  342.620   12.365  176.597   2.7102  184.982   3.3422 -8.384766 4.302946 
1 1 1   -9   22    9 o   73.159   1.0668   53.830   1.0864   56.651   2.0091   50.510   2.3654   75.259   1.3348   71.058   1.6644 4.200188 2.133540 
1 1 1   -9   22   10 o  160.683   1.9183  259.712   4.0236  264.072   6.5802  252.850   10.356  162.460   2.0252  158.905   3.2585 3.555435 3.836520 
1 1 1   -9   22   11 o   94.753   1.3920   83.234   1.6359   68.524   2.4177  114.017   5.0596   82.767   1.4605  106.738   2.3701 -23.97085 2.783963 
1 1 1   -9   22   12 o  138.964   1.6833  189.700   2.9159  181.140   4.4667  205.796   8.3988  134.561   1.6597  143.367   2.9291 -8.805389 3.366680 
1 1 1   -9   22   13 o   61.228   1.2978   33.333   1.0106   20.297   1.5053   59.965   3.0751   45.042   1.6710   77.414   1.9861 -32.37191 2.595526 
1 1 1   -9   22   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   22   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   22   16 o   77.059   1.3198   58.980   1.3236   57.578   2.1289   61.283   3.4990   75.868   1.4030   78.250   2.2358 -2.382294 2.639557 
1 1 1   -9   22   17 o   71.420   1.1897   51.200   1.1570   52.086   2.0091   49.997   2.7279   72.157   1.3922   70.684   1.9297 1.473701 2.379449 
1 1 1   -9   22   18 o  174.427   2.1161  310.658   4.8821  334.710   8.2975  276.277   11.861  182.855   2.2689  165.999   3.5726 16.85501 4.232163 
1 1 1   -9   22   19 o   12.368   2.8924   1.3349   0.5845   0.6851   0.9892   2.2733   1.4285   9.7804   3.6958   14.956   4.4502 -5.175140 5.784780 
1 1 1   -9   22   20 o   94.286   1.3906   87.963   1.8290   78.256   3.2532  100.430   4.1779   88.419   1.8397  100.152   2.0858 -11.73257 2.781165 
1 1 1   -9   22   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   22   22 o   17.937   2.6314   3.3691   0.6437   3.5973   1.2288   3.1181   1.3517   18.621   3.4279   17.252   3.9933 1.369041 5.262769 
1 1 1   -9   22   23 o  180.429   3.0383  327.245   10.964  327.245   10.964  ?   ?   180.429   3.0383  ?   ?       ?      ? 
1 1 1   -9   22   24 o   98.225   1.4197   96.696   1.9690  105.231   4.0550   88.639   3.8277  102.440   1.9792   94.010   2.0358 8.429649 2.839325 
1 1 1   -9   22   25 o   16.090   2.8603   2.7264   0.6307   2.9000   1.0476   2.4637   1.5852   16.678   3.2566   15.501   4.7033 1.177150 5.720699 
1 1 1   -9   22   26 o  130.792   1.6314  171.326   2.9983  162.899   5.5542  181.211   6.5157  127.345   2.1808  134.240   2.4269 -6.895157 3.262750 
1 1 1   -9   22   27 o   39.033   1.4415   15.311   0.7947   16.454   1.6128   14.202   1.5667   40.473   1.9925   37.594   2.0838 2.879158 2.883042 
1 1 1   -9   22   28 o   28.996   1.6851   8.5697   0.6637   9.1576   1.1704   7.7998   1.5329   30.192   1.9383   27.800   2.7571 2.392902 3.370245 
1 1 1   -9   22   29 o   43.682   1.6113   18.821   0.9763   15.277   1.6957   23.630   2.3009   38.952   2.1767   48.413   2.3764 -9.460381 3.222598 
1 1 1   -9   22   30 o   39.959   1.8156   16.113   1.0217   13.956   1.9415   18.509   2.1565   37.135   2.6141   42.783   2.5203 -5.648113 3.631238 
1 1 1   -9   22   31 o   63.741   1.3122   40.886   1.1815   43.948   2.4422   38.016   2.2886   66.053   1.8487   61.430   1.8628 4.622765 2.624459 
1 1 1   -9   22   32 o   29.789   2.2957   9.0899   0.9573   8.8136   1.7541   9.4218   2.1074   29.352   2.9881   30.225   3.4861 -0.8734074 4.591493 
1 1 1   -9   22   33 o   50.517   1.4020   25.728   0.9986   27.875   2.1258   23.826   1.8831   52.486   2.0251   48.548   1.9394 3.937626 2.804042 
1 1 1   -9   22   34 o   75.664   1.4858   57.940   1.5700   56.347   2.8539   59.889   3.4898   74.606   1.9126   76.721   2.2743 -2.115891 2.971662 
1 1 1   -9   22   35 o   51.064   1.7195   26.932   1.2240   30.351   2.3593   23.246   2.5436   54.587   2.1610   47.541   2.6752 7.045567 3.438987 
1 1 1   -9   22   36 o   9.0965   2.9837  -1.2031   0.8058  -2.0429   1.2749   0.2396   2.1903   6.4520   3.1330   11.741   5.0789 -5.289045 5.967468 
1 1 1   -9   22   37 o   7.9057   2.6832  -2.1003   0.8297  -1.0322   1.3087  -3.9506   2.2671   7.5806   3.5338   8.2309   4.0385 -0.6502485 5.366307 
1 1 1   -9   22   38 o   38.556   1.9213   15.260   1.0312   12.445   1.8155   18.960   2.3869   34.566   2.6262   42.547   2.8051 -7.980576 3.842572 
1 1 1   -9   22   39 o   37.875   1.9758   14.931   1.0363   10.841   1.8463   20.165   2.3624   31.979   2.8866   43.771   2.6985 -11.79153 3.951570 
1 1 1   -9   22   40 o   18.772   3.3916   4.3060   0.9093   4.8753   1.8217   3.7386   1.8155   20.156   4.6160   17.387   4.9703 2.769489 6.783150 
1 1 1   -9   22   41 o   14.558   4.5935   1.3742   1.9424   2.3163   3.2563  -0.0184   4.8138   14.856   6.3021   14.260   6.6846 0.5957298 9.186996 
1 1 1   -9   23    1 o  211.398   2.9931  447.357   8.9417  468.974   18.429  426.983   17.369  216.352   4.2590  206.444   4.2067 9.908234 5.986285 
1 1 1   -9   23    2 o  207.458   3.1465  430.185   9.2085  402.349   17.464  461.233   19.480  200.386   4.3577  214.530   4.5400 -14.14449 6.292956 
1 1 1   -9   23    3 o  114.959   2.2849  129.545   3.5586  116.671   5.9228  148.921   8.9149  107.971   2.7428  121.946   3.6553 -13.97504 4.569889 
1 1 1   -9   23    4 o  323.032   4.4608  1046.40   20.244  1023.91   37.721  1072.45   43.693  319.379   5.9054  326.685   6.6873 -7.306702 8.921538 
1 1 1   -9   23    5 o  191.239   3.0019  366.437   8.1169  354.131   16.067  379.002   16.404  187.992   4.2732  194.486   4.2174 -6.494537 6.003883 
1 1 1   -9   23    6 o  140.813   2.5101  198.476   4.9926  195.367   9.6645  201.799   10.328  139.678   3.4596  141.949   3.6380 -2.270630 5.020296 
1 1 1   -9   23    7 o  255.053   3.5917  651.515   18.321  651.515   18.321  ?   ?   255.053   3.5917  ?   ?       ?      ? 
1 1 1   -9   23    8 o  127.224   1.4324  160.062   2.4686  173.083   6.0856  151.176   4.1533  131.517   2.3136  122.932   1.6893 8.585159 2.864709 
1 1 1   -9   23    9 o   64.858   0.9852   42.393   0.8867   45.195   1.6343   39.070   1.9384   67.221   1.2156   62.496   1.5508 4.725014 1.970498 
1 1 1   -9   23   10 o   74.957   1.1438   55.866   1.1481   54.445   1.9139   57.996   2.8692   73.778   1.2970   76.137   1.8843 -2.358269 2.287529 
1 1 1   -9   23   11 o   27.772   1.1786   7.1438   0.4301   4.2394   0.6758   12.227   1.1827   20.586   1.6415   34.959   1.6916 -14.37352 2.357127 
1 1 1   -9   23   12 o  155.893   1.8281  246.396   3.7471  258.076   6.2484  228.901   9.3604  160.601   1.9453  151.185   3.0957 9.416168 3.656152 
1 1 1   -9   23   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   23   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   23   15 o  118.526   1.5996  141.206   2.4499  143.087   3.9567  138.148   6.4328  119.591   1.6543  117.462   2.7382 2.129883 3.199155 
1 1 1   -9   23   16 o  190.023   2.2862  361.193   5.5126  359.543   8.6907  364.053   15.074  189.523   2.2928  190.523   3.9560 -1.000153 4.572408 
1 1 1   -9   23   17 o  263.387   2.9016  699.310   9.8510  709.426   15.879  682.779   25.949  266.115   2.9835  260.658   4.9776 5.456512 5.803284 
1 1 1   -9   23   18 o  132.712   1.8402  181.374   3.2093  201.535   5.4835  152.921   7.7384  141.902   1.9321  123.522   3.1324 18.38041 3.680360 
1 1 1   -9   23   19 o  221.902   2.5690  490.284   7.1502  480.390   11.099  508.201   20.097  218.986   2.5342  224.819   4.4696 -5.833740 5.138042 
1 1 1   -9   23   20 o   53.630   1.5147   28.714   1.1427   27.325   2.1289   30.324   2.4668   52.238   2.0377   55.021   2.2417 -2.783432 3.029407 
1 1 1   -9   23   21 o  103.643   1.3405  107.776   1.9527  110.635   3.7048  104.589   4.1288  105.110   1.7623  102.176   2.0204 2.934418 2.681037 
1 1 1   -9   23   22 f   90.467   1.7624   81.976   3.1887   81.976   3.1887  ?   ?    90.467   1.7624  ?   ?       ?      ? 
1 1 1   -9   23   23 o   63.354   1.3171   39.872   1.1574   37.199   2.0398   43.380   2.6757   60.934   1.6738   65.773   2.0340 -4.838840 2.634172 
1 1 1   -9   23   24 o   9.6406   2.8166   0.2834   0.5976  -0.0399   1.5544   0.4854   0.9708   10.112   4.3239   9.1693   3.6106 0.9425325 5.633150 
1 1 1   -9   23   25 o  123.766   1.5835  153.369   2.7585  145.238   5.1517  162.742   5.9382  120.270   2.1417  127.263   2.3330 -6.993156 3.167039 
1 1 1   -9   23   26 o   91.500   1.3760   84.240   1.7726   88.074   3.4222   80.121   3.6772   93.686   1.8264   89.314   2.0586 4.371803 2.752007 
1 1 1   -9   23   27 o   80.991   1.3276   65.817   1.5095   65.246   2.8140   66.478   3.2563   80.635   1.7449   81.348   2.0015 -0.7130890 2.655276 
1 1 1   -9   23   28 o   26.088   1.9459   6.8804   0.7164   6.2730   1.4131   7.5049   1.4531   24.911   2.8363   27.265   2.6647 -2.353600 3.891724 
1 1 1   -9   23   29 o   41.964   1.6265   18.039   0.9433   21.667   1.8401   14.223   1.9354   46.407   1.9826   37.521   2.5790 8.885494 3.253025 
1 1 1   -9   23   30 o   22.482   2.5012   5.2177   0.7706   4.2025   1.4346   6.3959   1.6650   19.935   3.7362   25.029   3.3262 -5.093468 5.002323 
1 1 1   -9   23   31 o   44.334   1.6044   19.977   0.9706   20.490   1.6988   19.292   2.2641   45.082   1.8841   43.585   2.5973 1.496826 3.208716 
1 1 1   -9   23   32 o   45.979   1.5482   21.446   1.0027   21.894   1.9231   20.957   2.0951   46.515   2.0672   45.443   2.3052 1.071365 3.096304 
1 1 1   -9   23   33 o   35.329   2.0569   12.943   0.9346   13.382   1.5176   12.239   2.4330   36.336   2.0882   34.322   3.5444 2.014248 4.113849 
1 1 1   -9   23   34 o   35.330   1.8472   12.906   0.9097   14.924   1.7818   10.801   1.8586   38.265   2.3282   32.395   2.8686 5.869598 3.694491 
1 1 1   -9   23   35 o   25.879   2.1771   6.9718   0.7950   7.1240   1.5452   6.8106   1.6374   26.212   2.9476   25.546   3.2047 0.6655502 4.354135 
1 1 1   -9   23   36 o   16.660   3.4087   3.1083   0.9011   1.7019   1.7603   4.5834   1.8463   13.292   4.9501   20.027   4.6875 -6.735215 6.817365 
1 1 1   -9   23   37 f   21.237   3.6708   5.3759   1.0951   5.8368   2.0675   4.8568   2.3286   22.477   4.7462   19.996   5.6011 2.481056 7.341593 
1 1 1   -9   23   38 o   9.9206   3.1261  -0.2321   0.8786  -0.1475   1.9569  -0.3011   1.5944   10.493   4.6564   9.3480   4.1723 1.145198 6.252186 
1 1 1   -9   23   39 o   8.1470   2.6465  -0.7412   0.6985  -0.7281   1.3271  -0.7557   1.4746   7.9228   3.6403   8.3713   3.8425 -0.4485049 5.293066 
1 1 1   -9   23   40 o   38.268   2.1996   15.768   1.1903   15.695   2.3593   15.842   2.4023   38.198   3.0882   38.338   3.1331 -0.1396027 4.399251 
1 1 1   -9   24    1 o  188.499   2.8465  355.535   7.5299  349.861   13.984  362.155   16.315  186.895   3.7411  190.102   4.2912 -3.207199 5.692978 
1 1 1   -9   24    2 o  196.777   2.8636  387.381   7.9586  365.939   15.311  410.591   16.573  191.119   4.0056  202.435   4.0935 -11.31622 5.727270 
1 1 1   -9   24    3 o  185.934   2.8093  345.877   7.3779  327.622   14.208  365.595   15.348  180.841   3.9283  191.026   4.0172 -10.18507 5.618657 
1 1 1   -9   24    4 o  311.105   4.1543  971.150   18.265  921.182   35.595  1023.81   37.515  302.891   5.8759  319.319   5.8743 -16.42801 8.308620 
1 1 1   -9   24    5 o  145.726   2.5497  212.757   5.2493  199.195   10.377  226.640   10.623  141.020   3.6793  150.432   3.5308 -9.411331 5.099430 
1 1 1   -9   24    6 o  112.534   2.3225  127.003   3.6791  110.174   7.1946  144.614   7.5295  104.886   3.4297  120.182   3.1325 -15.29523 4.644970 
1 1 1   -9   24    7 o  187.202   2.7955  350.804   10.466  350.804   10.466  ?   ?   187.202   2.7955  ?   ?       ?      ? 
1 1 1   -9   24    8 o   85.862   1.2039   0.0000   0.0000  ?   ?    73.737   2.0675  ?   ?    85.862   1.2039      ?      ? 
1 1 1   -9   24    9 o  144.800   1.6647  207.610   3.0835  201.314   4.8599  218.539   8.4357  141.855   1.7130  147.745   2.8548 -5.889191 3.329310 
1 1 1   -9   24   10 o  103.974   1.3358  109.480   1.8395  114.748   3.0966  101.772   4.5312  107.104   1.4456  100.844   2.2466 6.259705 2.671534 
1 1 1   -9   24   11 o   68.985   1.2615   43.574   1.0862   34.219   1.6036   63.216   3.3669   58.489   1.3708   79.481   2.1180 -20.99270 2.522964 
1 1 1   -9   24   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   24   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   24   14 o  193.050   2.2528  371.770   5.4788  367.715   8.5617  378.977   15.216  191.678   2.2333  194.421   3.9130 -2.743317 4.505527 
1 1 1   -9   24   15 o  144.127   1.7468  203.855   3.2133  192.583   5.0166  223.939   8.9395  138.732   1.8080  149.522   2.9894 -10.78963 3.493592 
1 1 1   -9   24   16 o   82.191   1.3959   65.101   1.4296   59.250   2.1627   76.514   4.2179   76.959   1.4051   87.422   2.4123 -10.46356 2.791716 
1 1 1   -9   24   17 o   49.223   1.3293   24.861   0.8904   29.371   1.6558   19.615   1.9261   54.181   1.5280   44.265   2.1757 9.916103 2.658660 
1 1 1   -9   24   18 o  211.595   2.5639  449.489   7.3310  450.515   12.506  448.035   17.716  212.011   2.9494  211.180   4.1946 0.8306885 5.127714 
1 1 1   -9   24   19 o   35.279   2.1369   13.908   0.8851   17.725   1.4715   8.1469   2.2211   42.082   1.7484   28.476   3.8998 13.60559 4.273829 
1 1 1   -9   24   20 o   51.540   1.7703   26.597   1.8248   26.597   1.8248  ?   ?    51.540   1.7703  ?   ?       ?      ? 
1 1 1   -9   24   21 o   62.997   1.1751   39.737   1.0463   39.558   2.0490   39.924   2.1381   62.854   1.6300   63.140   1.6932 -0.2864494 2.350246 
1 1 1   -9   24   22 o  117.158   1.5270  137.526   2.5160  135.745   4.7247  139.555   5.3821  116.367   2.0301  117.950   2.2815 -1.583359 3.053968 
1 1 1   -9   24   23 o   47.539   1.2887   22.642   0.8658   23.872   1.7725   21.467   1.6927   48.802   1.8161   46.277   1.8288 2.524651 2.577353 
1 1 1   -9   24   24 o   35.294   1.5664   12.993   0.7315   18.718   1.4991   7.5387   1.4285   43.210   1.7347   27.379   2.6087 15.83071 3.132836 
1 1 1   -9   24   25 o   33.922   1.7517   11.630   0.8271   8.8443   1.5852   14.669   1.7295   29.638   2.6742   38.206   2.2634 -8.568233 3.503484 
1 1 1   -9   24   26 o   74.984   1.4165   56.027   1.4782   52.236   2.6296   60.893   3.3761   72.140   1.8226   77.828   2.1690 -5.688194 2.833073 
1 1 1   -9   24   27 o   23.898   2.3085   5.7425   0.7359   5.5695   1.2196   6.0058   1.8555   23.504   2.5944   24.292   3.8191 -0.7884903 4.616941 
1 1 1   -9   24   28 f   13.754   3.1414   1.3402   0.8034  -0.5038   1.4316   3.6987   1.8309   8.9305   3.9706   18.577   4.8690 -9.646012 6.282712 
1 1 1   -9   24   29 o   46.839   1.5230   22.071   1.0070   20.564   1.9261   23.722   2.1105   45.170   2.1321   48.507   2.1754 -3.336823 3.046018 
1 1 1   -9   24   30 o   73.773   1.4600   54.814   1.5206   57.806   3.1857   52.083   2.9092   75.683   2.1046   71.864   2.0241 3.819618 2.919990 
1 1 1   -9   24   31 o   55.127   1.5712   30.805   1.2198   31.688   2.3439   29.848   2.5436   55.989   2.0932   54.265   2.3437 1.723824 3.142373 
1 1 1   -9   24   32 o   16.860   2.6248   3.0852   0.6962   5.3914   1.3609   0.6697   1.4254   22.934   2.9669   10.786   4.3308 12.14784 5.249637 
1 1 1   -9   24   33 o   16.160   3.4738   2.7028   0.8119   1.9538   1.2933   3.9659   2.1811   13.572   4.2750   18.748   5.4767 -5.176676 6.947634 
1 1 1   -9   24   34 o   59.195   1.5762   35.780   1.3139   31.715   2.6051   39.918   2.6511   55.740   2.3368   62.649   2.1159 -6.908730 3.152366 
1 1 1   -9   24   35 f   10.856   2.8534   0.4273   0.6946   2.2118   1.4254  -1.2687   1.3548   14.207   4.4899   7.5040   3.5227 6.703329 5.706874 
1 1 1   -9   24   36 o   15.536   3.6778   2.6589   0.9637   3.2993   1.9507   2.0337   1.9046   16.916   5.2348   14.156   5.1673 2.760703 7.355535 
1 1 1   -9   24   37 o   26.244   2.7877   7.4026   0.9713   4.6694   1.6742   11.179   2.3132   20.248   4.2678   32.239   3.5876 -11.99132 5.575363 
1 1 1   -9   24   38 f   12.742   3.4829   1.3545   0.8604   0.3471   1.4008   2.9583   2.2303   9.7455   4.1338   15.739   5.6066 -5.993709 6.965827 
1 1 1   -9   24   39 o   16.707   3.4486   3.2533   0.9891   1.0476   1.9937   5.4251   1.9630   12.100   5.0202   21.315   4.7296 -9.214718 6.897144 
1 1 1   -9   24   40 o   18.969   3.6820   4.5617   1.0345   3.6403   2.0582   5.4927   2.0797   16.881   5.4014   21.057   5.0053 -4.175852 7.363989 
1 1 1   -9   25    1 o  218.281   3.0935  473.907   9.4106  441.332   16.807  515.352   21.384  209.866   4.0042  226.695   4.7165 -16.82849 6.187006 
1 1 1   -9   25    2 o  155.261   2.4510  240.915   5.3715  224.523   10.254  258.948   11.280  149.729   3.4243  160.793   3.5077 -11.06348 4.902034 
1 1 1   -9   25    3 o  216.489   3.1311  470.259   9.5699  483.615   18.724  456.296   19.575  219.656   4.2621  213.322   4.5881 6.333801 6.262240 
1 1 1   -9   25    4 o  129.648   2.4183  168.265   4.4291  171.209   9.1515  165.504   8.5832  130.742   3.4998  128.555   3.3383 2.187347 4.836657 
1 1 1   -9   25    5 o  167.000   2.9851  279.336   7.0240  283.896   14.856  275.248   13.323  168.273   4.4143  165.727   4.0196 2.545822 5.970243 
1 1 1   -9   25    6 o  123.713   2.5637  152.155   4.4465  169.590   9.8795  137.887   8.0855  130.097   3.7970  117.329   3.4456 12.76822 5.127333 
1 1 1   -9   25    7 o   20.756   2.8417   4.3131   1.1796   4.3131   1.1796  ?   ?    20.756   2.8417  ?   ?       ?      ? 
1 1 1   -9   25    8 o  115.147   1.1919  134.232   1.8814  120.963   4.2301  144.860   3.3884  109.953   1.9236  120.340   1.4078 -10.38708 2.383760 
1 1 1   -9   25    9 f  179.390   1.9301  322.476   4.4957  323.469   7.2745  320.870   11.769  179.797   2.0230  178.982   3.2877 0.8145294 3.860238 
1 1 1   -9   25   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   25   11 o  143.934   1.7952  210.142   3.5197  226.713   6.2607  188.863   8.0394  150.524   2.0796  137.345   2.9267 13.17944 3.590355 
1 1 1   -9   25   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   25   13 o  154.251   1.8481  238.910   3.6540  240.974   5.8429  235.465   9.7536  155.186   1.8826  153.316   3.1809 1.870239 3.696220 
1 1 1   -9   25   14 o   69.113   1.2612   48.487   1.1648   51.588   1.9968   44.145   2.7955   71.812   1.3903   66.414   2.1046 5.397873 2.522365 
1 1 1   -9   25   15 o   65.110   1.2610   42.594   1.0897   43.278   1.8186   41.570   2.7187   65.774   1.3825   64.447   2.1093 1.327026 2.521957 
1 1 1   -9   25   16 o   26.913   1.8521   7.7040   0.6146   8.9764   1.0076   5.7139   1.5759   29.951   1.6821   23.875   3.3003 6.075979 3.704275 
1 1 1   -9   25   17 o  108.659   1.6509  116.595   2.4269  109.022   4.0643  127.820   6.0242  104.363   1.9472  112.954   2.6666 -8.591476 3.301891 
1 1 1   -9   25   18 o   60.988   1.3459   38.213   1.1009   43.349   1.9538   31.583   2.5221   65.818   1.4842   56.157   2.2456 9.661518 2.691770 
1 1 1   -9   25   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   25   20 o   82.853   1.4593   68.460   1.5499   67.510   2.4607   70.075   4.1871   82.120   1.4982   83.585   2.5047 -1.464920 2.918592 
1 1 1   -9   25   21 o   68.135   1.4316   47.433   1.2174   49.803   1.9261   43.361   3.3085   70.535   1.3654   65.734   2.5166 4.800766 2.863136 
1 1 1   -9   25   22 o   70.171   1.2217   49.397   1.2045   50.203   2.2733   48.488   2.5620   70.790   1.6056   69.552   1.8418 1.238724 2.443445 
1 1 1   -9   25   23 o  105.473   1.4685  111.281   2.1685  107.618   3.9690  115.691   4.7800  103.592   1.9157  107.354   2.2263 -3.761902 2.937060 
1 1 1   -9   25   24 o   15.792   2.7134   2.6342   0.6098   1.9169   1.2196   3.3515   1.2196   13.678   4.1205   17.905   3.5314 -4.227194 5.426715 
1 1 1   -9   25   25 o   67.553   1.2671   45.667   1.2074   42.547   2.2886   49.152   2.5559   65.122   1.7572   69.985   1.8260 -4.863213 2.534194 
1 1 1   -9   25   26 o   53.670   1.2780   29.190   0.9554   32.536   1.8217   25.501   2.0091   56.957   1.5992   50.384   1.9938 6.572975 2.555902 
1 1 1   -9   25   27 o   44.339   1.3079   19.803   0.8168   21.169   1.6005   18.380   1.6681   45.915   1.7429   42.762   1.9505 3.153984 2.615714 
1 1 1   -9   25   28 o   49.594   1.4245   24.747   0.9959   27.820   2.0552   21.857   1.9323   52.590   1.9540   46.597   2.0734 5.992535 2.849020 
1 1 1   -9   25   29 o   47.299   1.5990   22.745   1.0583   26.410   2.1105   19.059   2.1228   51.186   2.0616   43.412   2.4449 7.773647 3.198035 
1 1 1   -9   25   30 o   19.338   3.1142   3.9806   0.8165   3.4376   1.4223   4.7124   1.9169   17.870   4.0694   20.805   4.7151 -2.934399 6.228344 
1 1 1   -9   25   31 o   45.534   1.7628   21.100   1.1342   20.469   2.2917   21.719   2.2456   44.840   2.5554   46.229   2.4288 -1.388771 3.525542 
1 1 1   -9   25   32 o   12.458   3.4128   1.1375   0.8460   1.4807   1.3947   0.6083   2.1504   12.491   4.4352   12.426   5.1882 0.6465054E-01 6.825564 
1 1 1   -9   25   33 o   14.105   3.4677   1.8634   0.9016   0.6881   1.8586   2.9706   1.7510   11.819   4.8706   16.391   4.9372 -4.571992 6.935366 
1 1 1   -9   25   34 o   43.270   1.9288   19.455   1.1627   23.470   2.3470   15.514   2.3040   47.855   2.4522   38.685   2.9779 9.170044 3.857578 
1 1 1   -9   25   35 o   25.711   2.6886   7.2846   0.9161   8.6385   1.7295   5.7600   1.9476   28.777   3.0051   22.645   4.4592 6.131456 5.377283 
1 1 1   -9   25   36 f   47.607   1.7278   23.468   1.1550   26.345   2.2948   20.552   2.3255   50.659   2.2649   44.554   2.6097 6.104370 3.455520 
1 1 1   -9   25   37 o   11.786   3.4604   0.8911   0.8589   0.8540   1.3117   0.9615   2.4883   10.576   4.1868   12.995   5.5107 -2.418516 6.920728 
1 1 1   -9   25   38 o   12.996   3.4802   1.1578   0.9980  -0.9093   1.9292   3.3731   2.0675   9.4687   4.3662   16.523   5.4208 -7.054540 6.960454 
1 1 1   -9   25   39 o   30.237   2.8194   10.259   1.1650   10.150   2.0367   10.405   2.7218   30.555   3.3329   29.920   4.5485 0.6356373 5.638872 
1 1 1   -9   25   40 o   14.395   4.3166   2.0295   1.2346   1.6896   1.6865   2.9583   4.6080   12.593   4.8060   16.197   7.1717 -3.604463 8.633154 
1 1 1   -9   26    1 o   56.688   1.8620   32.053   1.4878   29.543   2.7986   34.901   3.1764   54.329   2.5756   59.047   2.6897 -4.718552 3.724041 
1 1 1   -9   26    2 o  170.505   2.7189  290.325   6.5323  270.582   12.263  312.828   13.978  164.334   3.7312  176.676   3.9557 -12.34244 5.437814 
1 1 1   -9   26    3 o   37.518   2.2689   14.098   1.1970   11.932   2.3040   16.441   2.4914   34.515   3.3377   40.521   3.0742 -6.005814 4.537701 
1 1 1   -9   26    4 o  167.926   2.8246  282.504   6.7048  290.795   13.732  274.594   13.102  170.329   4.0310  165.523   3.9578 4.806061 5.649128 
1 1 1   -9   26    5 o  179.722   2.9794  324.647   7.5347  340.162   14.518  307.906   15.664  184.226   3.9403  175.217   4.4699 9.009003 5.958725 
1 1 1   -9   26    6 o   62.994   1.9514   40.001   1.7211   46.258   3.4283   33.694   3.4560   67.981   2.5215   58.008   2.9789 9.973251 3.902830 
1 1 1   -9   26    7 o  196.527   2.6425  386.635   10.386  386.635   10.386  ?   ?   196.527   2.6425  ?   ?       ?      ? 
1 1 1   -9   26    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   26    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   26   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   26   11 o   93.702   1.7228   87.916   2.2817   85.116   4.5834   90.692   4.5435   92.214   2.4852   95.190   2.3865 -2.975998 3.445567 
1 1 1   -9   26   12 o  117.047   1.5060  138.921   2.3491  146.719   3.9997  127.823   5.6924  121.098   1.6514  112.996   2.5189 8.102737 3.011965 
1 1 1   -9   26   13 o   49.511   1.2438   24.212   0.8173   23.031   1.3363   26.072   2.1043   47.982   1.3925   51.040   2.0614 -3.058800 2.487690 
1 1 1   -9   26   14 o  153.308   1.9092  235.198   3.7420  234.704   5.9474  236.037   10.092  153.144   1.9418  153.472   3.2877 -0.3281097 3.818341 
1 1 1   -9   26   15 o  171.565   2.0833  296.661   4.6398  302.417   7.5479  287.478   12.042  173.812   2.1713  169.318   3.5561 4.494064 4.166577 
1 1 1   -9   26   16 o   43.179   1.3372   18.788   0.7715   19.332   1.3056   18.002   1.8862   43.956   1.4851   42.402   2.2242 1.553913 2.674438 
1 1 1   -9   26   17 f   66.588   1.4490   43.605   1.2317   41.432   1.9261   47.459   3.4161   64.347   1.4967   68.829   2.4816 -4.482224 2.897969 
1 1 1   -9   26   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   26   19 o   34.332   1.4554   11.911   0.6131   12.147   0.9462   11.477   1.7418   34.837   1.3580   33.826   2.5747 1.011341 2.910871 
1 1 1   -9   26   20 o   29.026   1.8038   8.7464   0.6949   10.190   1.2319   6.8782   1.5944   31.890   1.9314   26.162   3.0471 5.727922 3.607664 
1 1 1   -9   26   21 o   98.750   1.5822   98.204   2.0106   99.324   3.2317   96.359   5.3207   99.575   1.6228   97.925   2.7167 1.650032 3.164485 
1 1 1   -9   26   22 o  119.856   1.8159  141.285   2.6803  134.360   4.0612  154.727   7.8827  115.783   1.7538  123.928   3.1804 -8.145882 3.631871 
1 1 1   -9   26   23 o   9.9711   2.8166   0.4925   0.5919   0.7127   1.0107   0.1812   1.4285   9.8771   3.7348   10.065   4.2171 -0.1880293 5.633124 
1 1 1   -9   26   24 o   35.004   1.6434   12.333   0.7988   12.451   1.4438   12.187   1.7879   35.213   2.0502   34.796   2.5691 0.4166641 3.286892 
1 1 1   -9   26   25 o   22.431   2.1932   5.0640   0.6904   4.7770   1.2687   5.4067   1.5145   21.751   2.9165   23.112   3.2765 -1.360344 4.386485 
1 1 1   -9   26   26 o   11.774   2.7049   0.5657   0.6656   2.8969   1.4193  -1.4930   1.2534   16.524   4.2664   7.0239   3.3261 9.500134 5.409713 
1 1 1   -9   26   27 o   30.727   1.8481   9.8010   0.7637   13.630   1.5667   6.1594   1.4899   36.799   2.1288   24.655   3.0215 12.14340 3.696109 
1 1 1   -9   26   28 o   22.403   2.0855   5.0948   0.6577   5.0934   1.2472   5.0964   1.3916   22.418   2.7817   22.388   3.1080 0.3013039E-01 4.171032 
1 1 1   -9   26   29 o   40.615   1.5240   16.642   0.8747   17.308   1.8033   16.014   1.6988   41.400   2.1779   39.831   2.1325 1.568844 3.048085 
1 1 1   -9   26   30 o   81.945   1.3821   67.961   1.5953   72.711   3.1273   63.016   3.2563   84.918   1.8414   78.972   2.0617 5.946495 2.764263 
1 1 1   -9   26   31 o   28.660   2.2048   8.4544   0.8798   6.4205   1.6681   10.724   1.8616   24.948   3.3432   32.372   2.8754 -7.424328 4.409614 
1 1 1   -9   26   32 o   31.524   2.1808   10.043   0.9497   8.6200   1.6343   12.018   2.2671   28.988   2.8189   34.060   3.3282 -5.071201 4.361527 
1 1 1   -9   26   33 o   14.275   3.2506   2.0756   0.7770   3.2010   1.6620   1.0875   1.4592   16.922   4.7293   11.628   4.4609 5.294119 6.501255 
1 1 1   -9   26   34 o   25.616   2.5474   6.7586   0.8862   5.8675   1.4746   8.1009   2.2211   23.730   3.1070   27.503   4.0379 -3.773279 5.094889 
1 1 1   -9   26   35 o   21.331   3.2933   5.2641   0.9334   5.9474   1.5483   4.2271   2.3501   23.797   3.2531   18.865   5.7273 4.932047 6.586644 
1 1 1   -9   26   36 o   15.413   3.4289   2.6093   0.8140   1.7357   1.3670   3.8953   2.0122   12.773   4.4050   18.053   5.2560 -5.280208 6.857799 
1 1 1   -9   26   37 o   34.116   2.0400   12.438   0.9607   14.804   1.8678   9.9318   1.9784   37.737   2.4748   30.495   3.2437 7.241348 4.079982 
1 1 1   -9   26   38 o   35.417   2.2795   13.485   1.1264   14.119   2.1043   12.755   2.4238   36.554   2.8784   34.279   3.5354 2.274757 4.558953 
1 1 1   -9   26   39 o   17.858   3.6847   4.0589   1.0251   4.8353   1.8002   3.0321   2.3808   20.071   4.5834   15.646   5.7707 4.425422 7.369441 
1 1 1   -9   27    1 o   89.638   2.2369   79.207   2.7183   73.218   4.5558   88.068   6.7400   85.522   2.6635   93.753   3.5945 -8.231613 4.473793 
1 1 1   -9   27    2 o   73.844   2.0062   55.375   2.0467   62.524   3.8369   47.201   4.3868   79.037   2.4273   68.650   3.1950 10.38689 4.012480 
1 1 1   -9   27    3 o   93.446   2.0857   87.768   2.7307   92.102   5.1579   82.892   5.8030   95.917   2.6887   90.975   3.1893 4.942184 4.171461 
1 1 1   -9   27    4 o   13.842   3.6039   0.0296   1.1797  -3.6987   2.5160   3.3208   2.2211   9.5051   4.5653   18.178   5.5777 -8.673294 7.207843 
1 1 1   -9   27    5 o   74.388   2.7380   0.0000   0.0000  ?   ?    55.397   4.0735  ?   ?    74.388   2.7380      ?      ? 
1 1 1   -9   27    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   27    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   27    8 o   88.740   3.5968   78.892   6.3836   78.892   6.3836  ?   ?    88.740   3.5968  ?   ?       ?      ? 
1 1 1   -9   27    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   27   10 f   10.368   2.1679   1.0802   0.3315   1.0598   0.5652   1.1090   0.8018   10.119   2.7299   10.617   3.3686 -0.4979858 4.335872 
1 1 1   -9   27   11 o  174.123   1.9333  307.910   4.5067  327.662   7.7476  280.443   10.774  180.939   2.1409  167.307   3.2197 13.63222 3.866513 
1 1 1   -9   27   12 o  133.081   1.7178  175.068   2.9154  168.892   4.5742  185.923   8.0394  129.920   1.7604  136.241   2.9504 -6.320847 3.435701 
1 1 1   -9   27   13 o  190.560   2.2840  362.212   5.4619  357.937   8.5033  369.890   15.271  189.097   2.2484  192.023   3.9763 -2.925720 4.567985 
1 1 1   -9   27   14 o  129.034   1.7101  169.672   2.8687  179.896   4.7432  154.024   7.2591  134.079   1.7688  123.989   2.9273 10.09032 3.420228 
1 1 1   -9   27   15 o   47.791   1.2431   23.009   0.7958   23.676   1.3517   22.054   1.9354   48.646   1.3893   46.936   2.0617 1.709774 2.486110 
1 1 1   -9   27   16 o   89.476   1.5600   74.597   1.6580   64.408   2.3900   97.674   5.4129   80.228   1.4895   98.723   2.7414 -18.49416 3.119962 
1 1 1   -9   27   17 o   70.415   1.5283   48.113   1.4180   42.814   2.2610   57.025   3.8031   65.399   1.7286   75.432   2.5209 -10.03293 3.056658 
1 1 1   -9   27   18 o   94.414   1.6430   89.690   1.9769   90.645   3.1457   88.074   5.3207   95.149   1.6530   93.678   2.8399 1.471428 3.285959 
1 1 1   -9   27   19 o   39.254   1.5665   15.457   0.8076   15.489   1.3240   15.406   2.0705   39.327   1.6833   39.180   2.6423 0.1473579 3.132982 
1 1 1   -9   27   20 o  136.967   1.9074  189.437   3.3690  192.522   5.4374  184.412   8.8566  138.586   1.9618  135.348   3.2718 3.238312 3.814836 
1 1 1   -9   27   21 o  143.386   1.9990  208.359   3.6797  213.191   5.9259  200.445   9.7075  145.794   2.0323  140.978   3.4429 4.815643 3.997977 
1 1 1   -9   27   22 o   86.981   1.5413   74.812   1.6491   72.226   2.5068   79.786   4.8200   84.909   1.4761   89.053   2.7062 -4.143745 3.082650 
1 1 1   -9   27   23 o   35.722   1.7859   12.703   0.7629   12.432   1.1397   13.250   2.3071   35.216   1.6182   36.227   3.1842 -1.011166 3.571737 
1 1 1   -9   27   24 o   25.592   1.9298   6.6543   0.6866   7.1547   1.2780   6.0733   1.4838   26.664   2.3964   24.521   3.0255 2.143211 3.859614 
1 1 1   -9   27   25 o   35.048   1.6754   12.242   0.8126   11.382   1.4223   13.388   1.8954   33.650   2.1134   36.447   2.6003 -2.796799 3.350836 
1 1 1   -9   27   26 o   30.418   1.8592   9.3848   0.7883   11.686   1.6404   7.2561   1.5176   34.048   2.4090   26.789   2.8325 7.259411 3.718376 
1 1 1   -9   27   27 o   58.184   1.4441   33.848   1.1709   31.838   2.0951   36.394   2.6542   56.272   1.8616   60.097   2.2083 -3.824989 2.888255 
1 1 1   -9   27   28 o   17.489   2.9574   3.3423   0.7163   4.0397   1.1643   2.2272   1.8616   19.938   2.9198   15.041   5.1439 4.897253 5.914753 
1 1 1   -9   27   29 o   39.958   1.6831   16.602   0.9150   20.423   1.7480   12.405   1.9200   44.997   1.9423   34.919   2.7492 10.07809 3.366099 
1 1 1   -9   27   30 o   60.178   1.4358   36.602   1.2135   36.265   2.2671   36.990   2.6112   59.925   1.8916   60.431   2.1605 -0.5061607 2.871566 
1 1 1   -9   27   31 o   66.978   1.5690   45.292   1.4289   44.077   2.4422   47.005   3.4437   66.051   1.8487   67.905   2.5357 -1.854103 3.138063 
1 1 1   -9   27   32 o   33.897   1.7308   11.573   0.8169   8.8750   1.4653   14.973   1.8463   29.479   2.4854   38.314   2.4094 -8.834785 3.461540 
1 1 1   -9   27   33 o   34.620   2.1885   12.690   1.0124   13.913   1.7664   11.047   2.3716   36.873   2.3952   32.367   3.6636 4.506454 4.377095 
1 1 1   -9   27   34 o   38.862   1.8192   15.653   0.9766   16.297   1.7664   14.856   2.1842   39.914   2.2128   37.811   2.8883 2.102646 3.638481 
1 1 1   -9   27   35 o   40.601   2.0034   17.176   1.1069   17.375   1.9231   16.905   2.6081   41.128   2.3379   40.074   3.2541 1.054153 4.006879 
1 1 1   -9   27   36 o   11.476   3.3351   0.5535   0.9247  -0.7035   1.9261   1.7142   1.7787   9.7979   4.4595   13.155   4.9603 -3.356581 6.670222 
1 1 1   -9   27   37 o   18.363   3.3328   4.0562   0.8710   4.3131   1.6343   3.7632   1.8647   19.197   4.3557   17.529   5.0456 1.667589 6.665613 
1 1 1   -9   27   38 o   17.692   3.6202   3.8561   0.9719   4.9859   2.0675   2.8539   1.8340   20.048   5.1339   15.336   5.1055 4.711703 7.240409 
1 1 1   -9   27   39 o   26.189   3.1370   7.8766   1.0762   7.1025   1.7879   9.0470   2.7034   25.379   3.5224   26.998   5.1918 -1.618900 6.273956 
1 1 1   -9   28    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   28    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   28    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   28    4 o  129.644   4.0200   0.0000   0.0000  ?   ?   168.459   10.423  ?   ?   129.644   4.0200      ?      ? 
1 1 1   -9   28    5 o  100.753   3.0019  101.377   4.2623  111.692   9.1115   92.310   8.0087  105.546   4.3164   95.961   4.1729 9.585129 6.003708 
1 1 1   -9   28    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   28    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   28    8 o  286.445   3.9783  822.675   22.791  822.675   22.791  ?   ?   286.445   3.9783  ?   ?       ?      ? 
1 1 1   -9   28    9 o   82.701   1.2797   69.220   1.4582   61.990   3.2225   75.196   2.6634   78.704   2.0472   86.698   1.5360 -7.993370 2.559416 
1 1 1   -9   28   10 o   29.244   1.0757   8.4497   0.4370   7.6155   0.7680   9.5508   1.0138   27.591   1.3917   30.897   1.6406 -3.305498 2.151375 
1 1 1   -9   28   11 o   82.568   1.2485   69.638   1.3446   74.763   2.2426   61.965   3.3577   86.452   1.2970   78.683   2.1337 7.768272 2.496953 
1 1 1   -9   28   12 o   33.108   1.2295   10.565   0.5503   8.7030   0.9001   13.495   1.4162   29.494   1.5259   36.722   1.9283 -7.228174 2.458983 
1 1 1   -9   28   13 o   52.940   1.2113   27.525   0.8481   25.663   1.3732   30.533   2.2180   50.648   1.3556   55.231   2.0079 -4.582348 2.422684 
1 1 1   -9   28   14 o  167.132   2.1567  278.612   4.5590  274.882   7.1455  285.186   12.595  165.696   2.1562  168.569   3.7359 -2.873352 4.313498 
1 1 1   -9   28   15 o   46.460   1.3042   19.633   0.7558   15.059   1.1121   29.338   2.3593   38.794   1.4333   54.127   2.1794 -15.33237 2.608486 
1 1 1   -9   28   16 o  136.824   2.0274  187.478   5.5480  187.478   5.5480  ?   ?   136.824   2.0274  ?   ?       ?      ? 
1 1 1   -9   28   17 o   22.528   2.6431   6.1164   0.6297   7.7076   0.9615   3.0966   1.8248   27.744   1.7329   17.311   4.9941 10.43264 5.286150 
1 1 1   -9   28   18 o   90.723   1.5805   83.111   1.8092   84.723   2.8600   80.336   4.9244   91.988   1.5546   89.457   2.7524 2.530685 3.161050 
1 1 1   -9   28   19 o  114.477   1.7000  131.624   2.4478  131.942   3.8369  131.064   6.7615  114.770   1.6716  114.184   2.9608 0.5863800 3.400055 
1 1 1   -9   28   20 o   83.785   1.6118   72.127   1.7079   76.947   2.7525   64.245   4.5005   87.643   1.5703   79.928   2.8153 7.714981 3.223655 
1 1 1   -9   28   21 o   50.698   1.3983   25.940   0.8740   26.315   1.3517   25.255   2.4730   51.262   1.3184   50.133   2.4664 1.129364 2.796649 
1 1 1   -9   28   22 o   16.637   3.0087   2.9228   0.7435   3.8461   1.2196   1.4807   1.9046   19.525   3.1231   13.748   5.1433 5.776679 6.017301 
1 1 1   -9   28   23 o   31.470   2.0130   10.561   0.7527   11.864   1.1796   8.2637   2.0797   34.391   1.7150   28.549   3.6425 5.842676 4.026035 
1 1 1   -9   28   24 o   40.839   1.7432   16.431   0.9256   15.295   1.4684   18.367   2.5037   39.031   1.8811   42.648   2.9353 -3.617229 3.486334 
1 1 1   -9   28   25 o   23.582   2.3537   6.1307   0.6864   7.9964   1.2411   3.8216   1.5360   28.189   2.2014   18.976   4.1609 9.213139 4.707385 
1 1 1   -9   28   26 o   23.943   2.4710   6.2809   0.7470   3.8646   1.6005   8.3958   1.4008   19.036   4.3045   28.849   2.4278 -9.813889 4.941930 
1 1 1   -9   28   27 o   49.698   1.5090   24.914   1.0598   25.743   2.1043   24.072   2.1350   50.542   2.0818   48.855   2.1851 1.687195 3.018007 
1 1 1   -9   28   28 o   37.341   1.5879   14.282   0.8137   15.649   1.4807   12.614   1.8063   39.411   1.8785   35.271   2.5607 4.140144 3.175820 
1 1 1   -9   28   29 o   15.171   3.3672   2.4174   0.7961   2.4822   1.3978   2.3316   1.8493   15.197   4.3666   15.145   5.1269 0.5199528E-01 6.734361 
1 1 1   -9   28   30 o   52.561   1.5808   27.499   1.1340   24.742   1.9139   31.509   2.7832   49.480   1.9340   55.643   2.5010 -6.162811 3.161516 
1 1 1   -9   28   31 f   27.816   2.4051   7.8191   0.9229   6.2546   1.5759   10.030   2.2272   24.603   3.2027   31.028   3.5890 -6.425354 4.810223 
1 1 1   -9   28   32 o   11.439   3.1360   0.9454   0.6974   0.4854   1.1674   1.6282   1.7326   9.6041   3.8930   13.275   4.9176 -3.670686 6.272012 
1 1 1   -9   28   33 o   11.359   3.2202   0.7219   0.8105   1.3763   1.3978  -0.1812   1.9292   12.099   4.4256   10.619   4.6790 1.479849 6.440448 
1 1 1   -9   28   34 o   13.921   3.2174   2.0391   0.7686   2.7464   1.3363   1.0813   1.8094   15.647   4.1867   12.195   4.8865 3.452142 6.434747 
1 1 1   -9   28   35 o   48.340   1.8018   24.205   1.2313   23.621   2.4084   24.816   2.5190   47.761   2.5214   48.918   2.5747 -1.157394 3.603678 
1 1 1   -9   28   36 o   14.847   3.8139   2.3257   1.0311   1.2841   1.8063   3.7110   2.4023   12.331   4.9031   17.363   5.8433 -5.031266 7.627866 
1 1 1   -9   28   37 o   32.008   2.2979   11.206   0.9885   12.614   1.7695   9.4249   2.2395   34.751   2.5459   29.265   3.8262 5.486252 4.595858 
1 1 1   -9   28   38 o   16.618   3.6591   3.4360   0.9420   3.3055   1.6896   3.6004   2.1289   16.432   4.8268   16.805   5.5007 -0.3734932 7.318158 
1 1 1   -9   28   39 o   37.901   2.4912   16.169   1.2745   17.603   2.2702   14.334   2.9061   40.547   2.7995   35.255   4.1215 5.291306 4.982380 
1 1 1   -9   29    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   29    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   29    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   29    4 o  208.152   3.0531  434.371   8.9824  456.708   18.349  412.950   17.596  213.394   4.2993  202.909   4.3360 10.48518 6.106173 
1 1 1   -9   29    5 f   56.180   1.9977   31.741   1.5774   27.958   3.1764   35.472   3.1334   52.836   3.0059   59.525   2.6321 -6.688499 3.995428 
1 1 1   -9   29    6 o  130.931   2.4120  171.602   6.3160  171.602   6.3160  ?   ?   130.931   2.4120  ?   ?       ?      ? 
1 1 1   -9   29    7 o  185.778   2.9343  345.670   10.903  345.670   10.903  ?   ?   185.778   2.9343  ?   ?       ?      ? 
1 1 1   -9   29    8 o  151.230   2.6844  229.014   8.1193  229.014   8.1193  ?   ?   151.230   2.6844  ?   ?       ?      ? 
1 1 1   -9   29    9 o  142.509   2.4348  203.320   6.9396  203.320   6.9396  ?   ?   142.509   2.4348  ?   ?       ?      ? 
1 1 1   -9   29   10 o  163.453   1.8228  267.143   3.9725  265.605   6.6232  269.448   9.9256  162.907   2.0328  163.999   3.0261 -1.092163 3.645521 
1 1 1   -9   29   11 o   98.098   1.4294   96.089   1.8043   95.407   2.8815   97.232   4.8261   97.654   1.4754   98.543   2.4487 -0.8889160 2.858864 
1 1 1   -9   29   12 o  122.032   1.7140  144.181   2.5740  133.269   3.8676  165.891   7.6954  115.404   1.6757  128.661   2.9906 -13.25719 3.428038 
1 1 1   -9   29   13 f  105.585   1.6636  112.946   2.2518  116.893   3.6342  106.518   5.9197  108.076   1.6813  103.094   2.8710 4.982170 3.327118 
1 1 1   -9   29   14 f   68.856   1.4602   46.757   1.2483   45.066   1.9108   49.941   3.6004   67.111   1.4236   70.601   2.5498 -3.489525 2.920317 
1 1 1   -9   29   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   29   16 o   57.033   1.3235   33.230   0.9906   35.709   1.6650   29.589   2.4453   59.731   1.3938   54.335   2.2502 5.396317 2.646910 
1 1 1   -9   29   17 o  134.676   1.8191  182.683   3.1852  184.980   5.1794  179.014   8.2729  135.882   1.9058  133.471   3.0991 2.411453 3.638260 
1 1 1   -9   29   18 o   68.096   1.3284   47.113   1.2223   50.485   2.1381   42.612   2.8539   71.006   1.5056   65.186   2.1890 5.819778 2.656820 
1 1 1   -9   29   19 o   34.989   1.8850   13.094   0.8044   15.209   1.3056   9.6983   2.0951   38.961   1.6755   31.018   3.3773 7.943054 3.770053 
1 1 1   -9   29   20 o   79.939   1.5034   65.493   1.5651   70.395   2.6081   58.138   3.9137   83.823   1.5557   76.054   2.5730 7.769531 3.006761 
1 1 1   -9   29   21 o   63.130   1.4338   40.115   1.1396   40.421   1.7910   39.580   3.1334   63.522   1.4097   62.739   2.4972 0.7831230 2.867658 
1 1 1   -9   29   22 o   72.491   1.6275   53.318   1.4898   54.660   2.3624   51.026   4.0335   73.837   1.5997   71.145   2.8347 2.692436 3.254964 
1 1 1   -9   29   23 o   37.138   2.0198   14.360   0.9015   15.348   1.3947   12.555   2.5498   39.105   1.7832   35.171   3.6248 3.934284 4.039690 
1 1 1   -9   29   24 o   36.358   2.0773   13.519   0.9358   13.919   1.4623   12.807   2.5989   37.220   1.9643   35.496   3.6608 1.724113 4.154540 
1 1 1   -9   29   25 o   31.163   2.5846   10.969   0.7840   12.279   1.1244   7.9534   2.5897   34.976   1.6073   27.350   4.9129 7.626289 5.169107 
1 1 1   -9   29   26 o   57.215   1.4067   32.992   1.1349   36.455   2.3009   29.620   2.2395   60.196   1.9112   54.233   2.0647 5.963192 2.813470 
1 1 1   -9   29   27 o   40.811   1.7325   16.850   0.9998   16.730   1.9753   16.973   2.0244   40.669   2.4285   40.954   2.4716 -0.2855530 3.465055 
1 1 1   -9   29   28 o   23.830   2.8851   6.1243   0.8646   6.5802   1.4285   5.4251   2.1903   25.419   2.8098   22.241   5.0398 3.178434 5.770198 
1 1 1   -9   29   29 o   26.738   2.7746   7.5799   0.9394   7.7015   1.5452   7.3912   2.3962   27.450   2.8146   26.025   4.7824 1.424875 5.549166 
1 1 1   -9   29   30 o   18.343   2.8328   3.8352   0.7104   4.9613   1.2042   2.2149   1.7326   22.024   2.7338   14.662   4.9624 7.362317 5.665622 
1 1 1   -9   29   31 o   54.016   1.5486   29.430   1.1563   27.817   2.0275   31.571   2.6911   52.404   1.9345   55.628   2.4188 -3.224419 3.097240 
1 1 1   -9   29   32 o   13.160   3.4022   1.6407   0.8042   1.4500   1.3855   1.9046   1.9169   12.284   4.4147   14.035   5.1778 -1.750815 6.804366 
1 1 1   -9   29   33 o   14.083   3.3605   2.0599   0.8248   2.9123   1.6435   1.2012   1.6558   16.031   4.7741   12.135   4.7308 3.895918 6.721047 
1 1 1   -9   29   34 o   35.579   2.1958   12.985   1.0574   11.661   1.7603   14.976   2.6481   33.587   2.6204   37.571   3.5241 -3.983418 4.391552 
1 1 1   -9   29   35 o   22.606   3.3768   5.9732   1.0445   6.3529   2.0122   5.5634   2.1719   23.596   4.4271   21.616   5.1001 1.979849 6.753552 
1 1 1   -9   29   36 o   11.367   3.5283   0.0839   1.0905  -0.8663   1.9907   1.2349   2.4115   9.6819   4.4527   13.052   5.4744 -3.370245 7.056574 
1 1 1   -9   29   37 o   7.2906   2.5140  -2.1838   0.7744  -1.9692   1.2841  -2.5098   1.9507   6.4574   3.1383   8.1238   3.9283 -1.666445 5.027987 
1 1 1   -9   29   38 o   30.414   2.4916   10.158   1.0691   9.5570   2.0306   10.826   2.2579   29.533   3.4378   31.294   3.6075 -1.761269 4.983253 
1 1 1   -9   30    1 o   63.004   2.0154   39.474   1.7844   45.075   3.9076   34.766   3.2840   67.087   2.9123   58.922   2.7867 8.165752 4.030802 
1 1 1   -9   30    2 o   73.635   2.0228   54.512   2.0943   61.022   4.1779   47.969   4.1994   78.067   2.6759   69.203   3.0341 8.863853 4.045531 
1 1 1   -9   30    3 o  157.927   2.6863  249.916   5.9961  262.342   12.288  238.074   11.710  161.758   3.7983  154.095   3.7998 7.663681 5.372603 
1 1 1   -9   30    4 o   87.107   2.0301   75.998   2.4986   80.824   5.0688   71.307   4.9275   89.837   2.8211   84.378   2.9199 5.459122 4.060117 
1 1 1   -9   30    5 o  137.975   2.4922  190.794   4.8540  208.816   9.9471  173.617   9.4802  144.345   3.4456  131.605   3.6018 12.74025 4.984478 
1 1 1   -9   30    6 o   64.327   1.8625   41.407   2.3962   41.407   2.3962  ?   ?    64.327   1.8625  ?   ?       ?      ? 
1 1 1   -9   30    7 o   82.077   1.8658   67.412   3.0628   67.412   3.0628  ?   ?    82.077   1.8658  ?   ?       ?      ? 
1 1 1   -9   30    8 o  190.323   2.9425  362.858   11.200  362.858   11.200  ?   ?   190.323   2.9425  ?   ?       ?      ? 
1 1 1   -9   30    9 o   34.275   2.9264   11.769   2.0060   11.769   2.0060  ?   ?    34.275   2.9264  ?   ?       ?      ? 
1 1 1   -9   30   10 o  177.666   1.8682  317.550   4.4464  323.620   7.5264  308.788   10.866  179.803   2.0930  175.529   3.0951 4.274078 3.736335 
1 1 1   -9   30   11 o   13.177   2.1378   1.6803   0.3772   1.0045   0.6052   2.7986   1.0015   9.9181   2.8808   16.435   3.1595 -6.517013 4.275684 
1 1 1   -9   30   12 o  165.467   2.0545  275.245   4.5335  278.563   7.6063  270.351   11.222  166.780   2.2803  164.154   3.4181 2.625793 4.108952 
1 1 1   -9   30   13 o   38.592   1.4810   14.770   0.7461   14.300   1.2012   15.541   1.9692   37.801   1.5888   39.384   2.4999 -1.583263 2.962095 
1 1 1   -9   30   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   30   15 o   33.630   1.5294   10.495   0.6584   8.2053   0.9953   14.970   1.9446   28.625   1.7386   38.635   2.5166 -10.00975 3.058742 
1 1 1   -9   30   16 o   34.491   1.6543   12.252   0.7310   13.286   1.2012   10.644   1.8678   36.425   1.6488   32.557   2.8684 3.867851 3.308549 
1 1 1   -9   30   17 o   75.083   1.3561   56.581   1.3637   56.946   2.2979   56.049   3.3546   75.411   1.5236   74.755   2.2437 0.6559296 2.712127 
1 1 1   -9   30   18 o   12.028   2.7657   1.2901   0.5804   1.9784   0.9585   0.2335   1.4715   13.741   3.4817   10.314   4.2980 3.427788 5.531301 
1 1 1   -9   30   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   30   20 f   55.116   1.3985   30.636   0.9608   31.024   1.4991   29.943   2.6757   55.655   1.3468   54.576   2.4513 1.078598 2.796956 
1 1 1   -9   30   21 o   71.463   1.3748   51.769   1.2756   53.468   2.0859   49.094   3.2840   73.049   1.4277   69.878   2.3498 3.171074 2.749534 
1 1 1   -9   30   22 o   44.848   1.7120   20.466   0.9948   21.194   1.6251   19.317   2.5651   45.956   1.7681   43.740   2.9323 2.216232 3.424079 
1 1 1   -9   30   23 o   48.149   1.7380   23.734   1.0325   24.684   1.6128   22.045   2.8692   49.606   1.6256   46.693   3.0724 2.912071 3.475985 
1 1 1   -9   30   24 o   13.815   3.5154   1.4326   0.7583   0.6513   1.1028   3.1519   2.4269   9.9563   3.8651   17.674   5.8731 -7.717737 7.030779 
1 1 1   -9   30   25 o   36.910   2.0787   13.935   0.9062   14.193   1.3609   13.422   2.7126   37.577   1.8108   36.242   3.7423 1.334923 4.157351 
1 1 1   -9   30   26 o   47.047   1.6831   22.155   0.9904   21.618   1.5329   23.135   2.7986   46.377   1.6527   47.717   2.9325 -1.340656 3.366125 
1 1 1   -9   30   27 o   22.354   3.5702   5.0401   0.9802   3.9752   1.4592   7.2192   2.9860   19.288   3.9189   25.419   5.9689 -6.130373 7.140466 
1 1 1   -9   30   28 o   19.643   3.1502   4.1607   0.8348   4.3407   1.3947   3.8922   2.0797   20.527   3.3971   18.759   5.3060 1.768436 6.300359 
1 1 1   -9   30   29 o   29.651   2.0501   9.0394   0.8502   7.2837   1.6527   10.899   1.7510   26.623   3.1040   32.680   2.6791 -6.056654 4.100280 
1 1 1   -9   30   30 o   69.867   1.5431   49.575   1.5216   49.468   2.9338   49.690   3.1611   69.829   2.1007   69.906   2.2610 -0.7676697E-01 3.086229 
1 1 1   -9   30   31 o   19.321   3.2864   3.9115   0.8726   2.2149   1.4223   6.6048   2.2579   14.308   4.4785   24.333   4.8108 -10.02444 6.572733 
1 1 1   -9   30   32 o   27.420   2.2526   7.6705   0.7863   7.1639   1.2257   8.5770   2.1934   26.459   2.3163   28.381   3.8642 -1.921783 4.505280 
1 1 1   -9   30   33 o   46.749   1.8774   22.608   1.2389   23.227   2.4207   21.959   2.5375   47.464   2.5501   46.034   2.7561 1.430782 3.754852 
1 1 1   -9   30   34 o   13.161   3.5639   1.3027   1.0138   2.7218   1.9231  -0.2796   2.1443   15.455   5.2281   10.868   4.8450 4.586442 7.127852 
1 1 1   -9   30   35 o   49.819   1.8779   25.744   1.3153   29.679   2.8631   22.401   2.4330   53.292   2.6862   46.345   2.6249 6.947739 3.755790 
1 1 1   -9   30   36 o   14.147   3.0870   1.2534   0.8770   5.2070   2.0552  -1.6896   1.5299   20.734   5.0056   7.5608   3.6141 13.17297 6.173964 
1 1 1   -9   30   37 o   20.477   3.6060   5.0479   1.0083   3.8984   1.6896   6.7492   2.5006   17.931   4.6669   23.024   5.4983 -5.092712 7.211925 
1 1 1   -9   30   38 o   16.939   3.3382   3.5672   0.8538   4.4513   1.6835   2.6573   1.7326   19.187   4.4665   14.692   4.9624 4.495141 6.676459 
1 1 1   -9   31    1 o  105.928   2.5400  112.341   3.8005  120.005   7.8858  105.213   7.3359  109.410   3.6038  102.447   3.5804 6.962868 5.080007 
1 1 1   -9   31    2 o   25.291   3.6687   6.5139   1.3052   10.460   2.9215   3.3270   2.3593   32.278   4.5254   18.303   5.7756 13.97513 7.337346 
1 1 1   -9   31    3 o   80.139   2.0564   63.776   2.3122   75.525   5.0995   54.030   4.2301   86.832   2.9364   73.446   2.8798 13.38627 4.112854 
1 1 1   -9   31    4 o  172.977   2.9426  300.953   7.1723  330.055   14.334  271.807   14.355  181.395   3.9510  164.558   4.3618 16.83786 5.885243 
1 1 1   -9   31    5 o   69.097   2.0230   47.039   1.9461   56.780   4.5066   39.635   3.4253   75.285   2.9931   62.909   2.7224 12.37515 4.045961 
1 1 1   -9   31    6 o   98.619   2.1244   97.349   4.1902   97.349   4.1902  ?   ?    98.619   2.1244  ?   ?       ?      ? 
1 1 1   -9   31    7 o  198.586   3.1171  395.203   12.380  395.203   12.380  ?   ?   198.586   3.1171  ?   ?       ?      ? 
1 1 1   -9   31    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   31    9 o  141.916   2.5326  201.729   7.1885  201.729   7.1885  ?   ?   141.916   2.5326  ?   ?       ?      ? 
1 1 1   -9   31   10 o  110.687   1.4536  122.487   2.2724  114.155   4.3807  131.466   4.7217  106.782   2.0512  114.592   2.0602 -7.810051 2.907224 
1 1 1   -9   31   11 o  107.229   1.6201  115.071   3.4744  115.071   3.4744  ?   ?   107.229   1.6201  ?   ?       ?      ? 
1 1 1   -9   31   12 o  140.401   1.9059  195.256   3.4021  188.851   5.3268  206.577   9.4157  137.336   1.9393  143.467   3.2815 -6.131073 3.811716 
1 1 1   -9   31   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   31   14 o   28.725   1.4989   8.3963   0.5463   8.7613   0.8755   7.7906   1.4531   29.584   1.4797   27.867   2.6072 1.717497 2.997797 
1 1 1   -9   31   15 o  127.201   1.9356  165.708   3.2115  177.543   5.3545  147.972   8.0241  133.105   2.0114  121.298   3.3076 11.80685 3.871143 
1 1 1   -9   31   16 o   48.168   1.3539   23.206   0.8239   23.080   1.2933   23.427   2.2702   48.015   1.3468   48.321   2.3491 -0.3059502 2.707754 
1 1 1   -9   31   17 o   21.686   2.6580   5.3064   0.7159   7.0287   1.2472   2.9860   1.6804   26.460   2.3568   16.912   4.7649 9.548086 5.315911 
1 1 1   -9   31   18 o   30.520   1.7371   8.9418   0.6976   7.5387   1.0998   11.376   1.9077   27.415   2.0058   33.625   2.8367 -6.210369 3.474230 
1 1 1   -9   31   19 o   43.062   1.4964   18.316   0.8597   17.139   1.4100   20.155   2.2026   41.347   1.7052   44.777   2.4595 -3.430447 2.992807 
1 1 1   -9   31   20 o   30.224   2.0381   9.8628   0.7823   12.654   1.3947   6.2976   1.7818   35.506   1.9640   24.942   3.5718 10.56396 4.076200 
1 1 1   -9   31   21 o   97.347   1.5810   94.977   2.0024   93.960   3.2348   96.630   5.2562   96.783   1.6712   97.910   2.6842 -1.126961 3.161902 
1 1 1   -9   31   22 o   33.946   1.9647   11.007   0.8492   9.3727   1.2933   14.131   2.4730   30.536   2.1177   37.356   3.3100 -6.820377 3.929425 
1 1 1   -9   31   23 o   67.282   1.6530   43.986   1.2666   41.368   1.8125   50.061   4.2056   64.232   1.4109   70.332   2.9898 -6.100594 3.305971 
1 1 1   -9   31   24 o   18.557   3.5670   3.4248   0.8823   2.5006   1.3578   5.1395   2.5190   15.369   4.2681   21.746   5.7164 -6.376714 7.133996 
1 1 1   -9   31   25 o   16.893   3.4758   2.8476   0.7691   2.5098   1.1213   3.5850   2.4484   15.355   3.6913   18.431   5.8905 -3.075829 6.951560 
1 1 1   -9   31   26 o   11.289   3.0564   0.5111   0.6955   1.5176   0.9585  -2.1504   2.5344   12.091   3.6550   10.486   4.8997 1.604431 6.112735 
1 1 1   -9   31   27 o   15.377   3.8726   1.9249   0.9649   0.7434   1.4561   4.2455   2.8600   11.058   4.4006   19.695   6.3737 -8.636889 7.745289 
1 1 1   -9   31   28 o   28.515   3.2512   8.3938   1.0939   7.6493   1.6343   9.9010   3.3085   27.316   2.9915   29.714   5.7733 -2.398264 6.502348 
1 1 1   -9   31   29 o   42.285   1.8236   18.218   1.0869   17.504   2.0552   19.019   2.3071   41.441   2.4796   43.130   2.6746 -1.689053 3.647171 
1 1 1   -9   31   30 o   33.078   2.1240   10.805   0.9272   9.0747   1.4684   13.769   2.5160   29.808   2.4632   36.348   3.4610 -6.540152 4.247997 
1 1 1   -9   31   31 o   40.900   2.1009   17.258   1.2046   16.275   2.2057   18.441   2.6542   39.714   2.7770   42.086   3.1533 -2.371948 4.201769 
1 1 1   -9   31   32 f   13.621   3.3944   1.8874   0.7965   1.5022   1.3855   2.4084   1.8739   12.333   4.4164   14.909   5.1558 -2.576637 6.788758 
1 1 1   -9   31   33 o   15.174   3.7731   2.4523   1.0310   3.2072   1.9753   1.6282   2.1565   16.661   5.2875   13.687   5.3841 2.973432 7.546242 
1 1 1   -9   31   34 o   27.296   2.4071   7.9332   0.9256   8.9764   1.9753   7.0134   1.7418   28.975   3.4086   25.616   3.3998 3.359238 4.814283 
1 1 1   -9   31   35 o   12.690   3.6510   1.3335   0.9840   1.3240   1.6036   1.3486   2.5467   11.982   4.6588   13.398   5.6228 -1.415791 7.302094 
1 1 1   -9   31   36 o   20.439   3.2932   4.9653   0.9278   4.8200   1.7449   5.1302   1.9814   20.265   4.4272   20.613   4.8764 -0.3479881 6.586309 
1 1 1   -9   31   37 o   11.192   3.2869   0.7560   0.8630   1.2687   1.4254  -0.0307   2.1873   11.473   4.4067   10.912   4.8782 0.5604286 6.573866 
1 1 1   -9   32    1 o  108.646   2.2515  118.684   3.3729  121.332   6.0180  115.307   7.6739  110.061   2.7340  107.232   3.5782 2.829262 4.503085 
1 1 1   -9   32    2 o   42.315   2.3964   17.877   1.4227   16.970   2.6143   18.960   3.1212   41.149   3.1766   43.482   3.5890 -2.333328 4.792884 
1 1 1   -9   32    3 o   94.039   2.2520   89.444   2.9550  100.645   5.6986   77.381   6.1379  100.232   2.8427   87.847   3.4935 12.38481 4.503930 
1 1 1   -9   32    4 o   60.386   2.2902   36.579   1.9529   39.205   3.9352   33.992   3.8769   62.543   3.1460   58.229   3.3290 4.314400 4.580355 
1 1 1   -9   32    5 o   65.911   2.1558   43.784   1.9766   55.299   4.1226   33.178   3.7970   74.296   2.7745   57.526   3.3003 16.76980 4.311541 
1 1 1   -9   32    6 o  169.561   2.9269  288.120   9.9256  288.120   9.9256  ?   ?   169.561   2.9269  ?   ?       ?      ? 
1 1 1   -9   32    7 o  196.276   3.3228  386.359   13.044  386.359   13.044  ?   ?   196.276   3.3228  ?   ?       ?      ? 
1 1 1   -9   32    8 o   56.909   1.9784   32.422   2.2518   32.422   2.2518  ?   ?    56.909   1.9784  ?   ?       ?      ? 
1 1 1   -9   32    9 o   41.427   2.5064   17.194   2.0767   17.194   2.0767  ?   ?    41.427   2.5064  ?   ?       ?      ? 
1 1 1   -9   32   10 o  123.578   2.6723  153.072   6.6048  153.072   6.6048  ?   ?   123.578   2.6723  ?   ?       ?      ? 
1 1 1   -9   32   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   32   12 o   71.724   1.2544   51.381   1.2274   50.654   2.1166   52.384   2.9215   71.137   1.4877   72.311   2.0201 -1.174194 2.508779 
1 1 1   -9   32   13 o   78.255   1.4472   62.089   1.4736   64.552   2.4207   58.257   3.7663   80.299   1.5073   76.212   2.4709 4.087517 2.894394 
1 1 1   -9   32   14 o  110.703   1.6821  127.713   2.4140  145.886   4.1134  101.898   5.8429  120.689   1.7041  100.717   2.9007 19.97225 3.364225 
1 1 1   -9   32   15 o   35.111   1.3893   11.146   0.6137   8.1316   0.9062   17.470   1.9016   28.493   1.5903   41.730   2.2784 -13.23637 2.778528 
1 1 1   -9   32   16 o   35.444   1.5875   13.262   0.6787   14.825   1.0721   10.565   1.8493   38.477   1.3932   32.410   2.8531 6.067646 3.175059 
1 1 1   -9   32   17 o   46.946   1.4187   22.141   0.8371   22.229   1.3117   21.986   2.3132   47.113   1.3921   46.780   2.4724 0.3325920 2.837427 
1 1 1   -9   32   18 o   27.840   1.7402   7.4362   0.6550   5.6678   1.0660   10.254   1.6988   23.755   2.2437   31.924   2.6607 -8.168900 3.480447 
1 1 1   -9   32   19 o   57.956   1.5400   34.250   1.0959   35.460   1.7019   32.062   3.0781   59.490   1.4304   56.422   2.7278 3.067616 3.080062 
1 1 1   -9   32   20 o   74.990   1.5901   56.844   1.5458   57.809   2.5098   55.296   4.0243   75.918   1.6530   74.062   2.7169 1.856384 3.180190 
1 1 1   -9   32   21 o   33.302   1.8587   11.839   0.7508   13.529   1.2042   9.0409   1.9937   36.725   1.6395   29.878   3.3364 6.847273 3.717491 
1 1 1   -9   32   22 o   42.044   1.7235   17.848   0.9178   17.940   1.4500   17.689   2.5006   42.275   1.7149   41.813   2.9902 0.4612999 3.447070 
1 1 1   -9   32   23 o   13.367   3.3589   0.4965   0.6799  -0.8909   0.9155   4.5005   2.6419   6.2682   2.9341   20.466   6.0432 -14.19760 6.717889 
1 1 1   -9   32   24 o   53.698   1.8327   28.233   1.2214   26.051   1.8493   32.477   3.5973   50.896   1.8168   56.500   3.1835 -5.604126 3.665393 
1 1 1   -9   32   25 o   20.929   3.6768   4.2826   0.8850   3.5144   1.2319   6.2423   3.1427   18.241   3.5015   23.616   6.4664 -5.375286 7.353568 
1 1 1   -9   32   26 o   42.018   2.1372   18.286   1.0513   18.794   1.5759   17.268   3.1580   43.186   1.8246   40.851   3.8653 2.335094 4.274327 
1 1 1   -9   32   27 o   32.901   2.4980   11.346   0.9864   11.683   1.5084   10.709   2.8508   33.949   2.2215   31.853   4.4749 2.095545 4.995972 
1 1 1   -9   32   28 o   54.247   2.0081   30.662   1.3610   32.118   2.1596   28.183   3.6803   56.366   1.9157   52.129   3.5299 4.236134 4.016261 
1 1 1   -9   32   29 o   32.237   2.9537   10.260   1.1149   8.8904   1.6005   13.403   3.6741   29.452   2.7171   35.021   5.2455 -5.569040 5.907483 
1 1 1   -9   32   30 o   49.952   2.2900   26.299   1.3874   27.123   2.1412   24.782   3.9414   51.653   2.0727   48.251   4.0842 3.401596 4.580065 
1 1 1   -9   32   31 o   45.736   1.7710   21.505   1.1345   21.605   2.1074   21.387   2.4576   45.952   2.2931   45.520   2.6995 0.4312363 3.541912 
1 1 1   -9   32   32 o   16.510   3.5333   3.0852   0.9022   2.3808   1.7019   3.8799   1.9200   14.731   4.9182   18.288   5.0742 -3.556842 7.066536 
1 1 1   -9   32   33 o   18.388   3.6177   4.0620   1.0160   5.0319   1.7756   2.7648   2.3747   21.024   4.3683   15.753   5.7679 5.270848 7.235348 
1 1 1   -9   32   34 o   50.525   1.6867   26.464   1.2035   24.923   2.4115   27.998   2.4023   49.000   2.4607   52.050   2.3077 -3.049984 3.373488 
1 1 1   -9   32   35 o   21.645   3.6556   5.5247   1.0584   4.4483   1.7418   7.1915   2.6972   19.416   4.5585   23.874   5.7161 -4.457682 7.311209 
1 1 1   -9   32   36 o   9.6368   2.9846   0.0583   0.7812   0.3287   1.5206  -0.2273   1.6067   9.9304   4.2625   9.3432   4.1787 0.5871782 5.969117 
1 1 1   -9   32   37 o   10.321   3.0351   0.6755   0.7308   0.8479   1.5206   0.5161   1.4070   10.740   4.4123   9.9022   4.1686 0.8379183 6.070115 
1 1 1   -9   33    1 o   42.597   2.3979   18.086   1.4262   17.013   2.5682   19.427   3.2072   41.194   3.1172   44.000   3.6445 -2.805798 4.795775 
1 1 1   -9   33    2 o  140.114   2.6728  196.825   5.2861  216.238   10.970  178.772   10.202  146.780   3.7369  133.449   3.8225 13.33153 5.345651 
1 1 1   -9   33    3 o   12.893   3.8554  -0.2451   1.2540   1.1950   2.5774  -1.6097   2.4422   14.804   5.8661   10.981   5.0044 3.822984 7.710739 
1 1 1   -9   33    4 o   72.145   2.2366   52.542   2.2513   56.512   4.2363   48.040   4.8046   75.093   2.8207   69.197   3.4717 5.896317 4.473145 
1 1 1   -9   33    5 o  132.079   2.5352  174.766   6.6970  174.766   6.6970  ?   ?   132.079   2.5352  ?   ?       ?      ? 
1 1 1   -9   33    6 o   83.821   2.0395   70.346   3.4191   70.346   3.4191  ?   ?    83.821   2.0395  ?   ?       ?      ? 
1 1 1   -9   33    7 o   31.372   3.4958   9.8795   2.1934   9.8795   2.1934  ?   ?    31.372   3.4958  ?   ?       ?      ? 
1 1 1   -9   33    8 o  131.249   2.6987  172.686   7.0840  172.686   7.0840  ?   ?   131.249   2.6987  ?   ?       ?      ? 
1 1 1   -9   33    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   33   10 o   7.7572   3.4253  -0.3287   1.0414  -0.3287   1.0414  ?   ?    7.7572   3.4253  ?   ?       ?      ? 
1 1 1   -9   33   11 o   65.801   0.9968   43.549   0.9146   45.693   1.6988   41.048   1.9814   67.571   1.2571   64.032   1.5472 3.538963 1.993519 
1 1 1   -9   33   12 o  115.397   1.5487  134.573   2.4313  140.556   4.2578  126.609   5.6678  118.458   1.7972  112.336   2.5227 6.121353 3.097406 
1 1 1   -9   33   13 o   19.116   1.7786   3.6096   0.4575   3.3608   0.7588   3.9875   1.1520   18.310   2.0720   19.921   2.8914 -1.611208 3.557175 
1 1 1   -9   33   14 o   26.221   1.7503   7.3142   0.5705   8.5402   0.9431   5.4374   1.4438   29.198   1.6150   23.244   3.1059 5.954445 3.500663 
1 1 1   -9   33   15 o   30.424   1.5795   9.2673   0.5910   9.2160   0.9062   9.3634   1.6988   30.334   1.4938   30.515   2.7836 -0.1813450 3.159075 
1 1 1   -9   33   16 o   45.430   1.3662   21.274   0.7724   22.794   1.2288   18.702   2.0797   47.712   1.2877   43.148   2.4100 4.564358 2.732472 
1 1 1   -9   33   17 o   30.865   1.6131   9.2792   0.6307   8.5248   0.9708   10.678   1.8002   29.162   1.6644   32.568   2.7637 -3.406597 3.226211 
1 1 1   -9   33   18 o   30.676   2.2207   10.655   0.7460   12.838   1.1520   6.6447   2.1166   35.785   1.6096   25.567   4.1394 10.21869 4.441344 
1 1 1   -9   33   19 o   55.165   1.6294   30.563   1.0799   30.468   1.6282   30.751   3.2072   55.132   1.4766   55.199   2.9051 -0.6661987E-01 3.258835 
1 1 1   -9   33   20 o   80.335   1.5760   65.419   1.6314   67.037   2.6388   62.798   4.2731   81.754   1.6139   78.915   2.7074 2.839722 3.151967 
1 1 1   -9   33   21 o   17.743   2.9826   3.5959   0.7758   5.2378   1.1397   0.0952   2.4299   22.795   2.5000   12.692   5.4160 10.10273 5.965118 
1 1 1   -9   33   22 o   17.138   3.4781   2.9902   0.8186   2.6665   1.2687   3.5789   2.3071   15.842   4.0010   18.435   5.6905 -2.593426 6.956262 
1 1 1   -9   33   23 o   32.015   2.1295   10.216   0.8344   9.7997   1.2626   11.028   2.4607   31.199   2.0234   32.830   3.7476 -1.631269 4.258934 
1 1 1   -9   33   24 o   25.718   3.3556   6.3834   1.0338   4.9613   1.5114   9.4618   3.2717   22.027   3.4309   29.409   5.7680 -7.382240 6.711246 
1 1 1   -9   33   25 o   47.484   2.0053   22.116   1.1375   20.460   1.6742   25.627   3.5482   45.056   1.8579   49.913   3.5544 -4.856579 4.010666 
1 1 1   -9   33   26 o   47.965   1.8252   23.553   1.0956   23.931   1.7203   22.889   3.0167   48.719   1.7656   47.210   3.1950 1.508583 3.650336 
1 1 1   -9   33   27 o   44.164   2.0146   19.939   1.1028   19.897   1.7080   20.014   3.1119   44.372   1.9247   43.956   3.5399 0.4160843 4.029262 
1 1 1   -9   33   28 o   29.963   2.8649   8.7080   1.0462   7.0932   1.5268   12.223   3.3239   26.275   2.9054   33.652   4.9386 -7.377390 5.729879 
1 1 1   -9   33   29 o   10.551   3.4517  -0.8676   0.9955  -0.2580   1.4162  -2.3101   3.3515   9.0793   4.0036   12.022   5.6239 -2.942778 6.903421 
1 1 1   -9   33   30 o   37.451   2.6635   14.168   1.2584   12.303   1.9139   17.747   3.6741   34.516   2.7724   40.387   4.5487 -5.870449 5.326970 
1 1 1   -9   33   31 o   24.394   3.8058   6.2026   1.1367   4.0274   1.6712   10.829   3.5543   18.833   4.4932   29.956   6.1440 -11.12256 7.611634 
1 1 1   -9   33   32 o   24.203   3.9188   7.5391   1.2033   8.9825   1.7603   4.4206   3.8031   29.299   3.0040   19.108   7.2390 10.19090 7.837552 
1 1 1   -9   33   33 o   59.891   1.5525   36.785   1.2719   36.078   2.2057   37.749   3.0044   59.454   1.8550   60.328   2.4901 -0.8738403 3.105062 
1 1 1   -9   33   34 o   16.409   3.7001   3.2813   0.9985   4.0120   1.8616   2.4361   2.1535   18.144   4.9809   14.673   5.4731 3.470693 7.400220 
1 1 1   -9   33   35 o   18.913   3.6641   4.4601   1.0489   5.7754   2.0675   3.1058   2.1289   21.910   4.8470   15.915   5.4962 5.995362 7.328166 
1 1 1   -9   33   36 o   19.165   3.6594   4.3831   0.9503   3.3116   1.5053   6.2177   2.5774   16.611   4.4429   21.718   5.8160 -5.106245 7.318854 
1 1 1   -9   34    1 o   47.846   2.6192   22.901   1.7656   25.836   3.7663   20.312   3.3239   50.720   3.7128   44.973   3.6954 5.746487 5.238451 
1 1 1   -9   34    2 o   69.430   2.4701   47.300   2.3493   56.227   5.7569   41.146   3.9690   74.811   3.8477   64.049   3.0984 10.76183 4.940119 
1 1 1   -9   34    3 o   49.900   3.0622   24.756   2.1378   30.096   4.7985   20.466   3.8554   54.692   4.3868   45.107   4.2735 9.584618 6.124323 
1 1 1   -9   34    4 o   94.090   2.8033   87.628   3.6765  105.339   8.4634   74.026   6.5003  102.345   4.1347   85.834   3.7866 16.51047 5.606599 
1 1 1   -9   34    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   34    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   34    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   34    8 o   53.465   1.9478   28.634   2.0828   28.634   2.0828  ?   ?    53.465   1.9478  ?   ?       ?      ? 
1 1 1   -9   34    9 o   23.956   2.7635   5.7600   1.3240   5.7600   1.3240  ?   ?    23.956   2.7635  ?   ?       ?      ? 
1 1 1   -9   34   10 o   26.424   3.0808   7.0164   1.6282   7.0164   1.6282  ?   ?    26.424   3.0808  ?   ?       ?      ? 
1 1 1   -9   34   11 o   92.573   1.3945   85.757   1.8111   87.583   3.9322   84.197   3.3577   93.472   2.1034   91.674   1.8313 1.797295 2.788903 
1 1 1   -9   34   12 o   56.333   1.1362   31.553   0.8658   30.459   1.4623   33.141   2.1228   55.159   1.3255   57.507   1.8457 -2.347485 2.272310 
1 1 1   -9   34   13 o   71.358   1.2933   51.581   1.1998   53.410   1.9661   48.719   3.0781   73.036   1.3460   69.680   2.2088 3.355728 2.586564 
1 1 1   -9   34   14 o   31.836   1.4991   9.7468   0.6061   8.6507   0.9277   11.812   1.7480   29.385   1.5786   34.287   2.5490 -4.901373 2.998263 
1 1 1   -9   34   15 o   12.081   2.6805   1.3985   0.5350   1.9323   0.8909   0.5960   1.3394   13.571   3.3079   10.592   4.2188 2.978346 5.360981 
1 1 1   -9   34   16 o   34.466   1.6386   12.785   0.7170   16.300   1.2718   8.2422   1.6435   40.328   1.5768   28.604   2.8729 11.72478 3.277198 
1 1 1   -9   34   17 o   24.441   2.2972   6.5497   0.6308   7.4711   0.9830   4.8998   1.7603   27.290   1.8011   21.593   4.2267 5.696886 4.594460 
1 1 1   -9   34   18 o   76.656   1.7204   61.240   1.6550   67.274   2.6819   51.514   4.3223   81.899   1.6373   71.413   3.0263 10.48627 3.440786 
1 1 1   -9   34   19 o   15.225   3.4555   2.1831   0.7416   1.8371   1.0936   2.9123   2.3040   13.308   3.8751   17.143   5.7225 -3.835805 6.911047 
1 1 1   -9   34   20 o   77.975   1.7328   59.520   1.5972   56.239   2.3439   66.536   5.0135   74.875   1.5652   81.075   3.0919 -6.199600 3.465507 
1 1 1   -9   34   21 o   18.365   3.2504   3.6099   0.8316   4.2086   1.3271   2.6051   2.2272   20.360   3.2591   16.370   5.6247 3.990292 6.500702 
1 1 1   -9   34   22 o   21.527   3.4004   4.5184   0.8048   3.9875   1.1090   5.9228   2.9338   19.844   2.7943   23.211   6.2002 -3.366703 6.800780 
1 1 1   -9   34   23 f   23.616   2.8114   5.3032   0.8397   3.8461   1.2626   8.1961   2.5068   19.125   3.4248   28.107   4.4593 -8.982239 5.622703 
1 1 1   -9   34   24 o   40.725   2.3013   16.535   1.0951   15.732   1.6005   18.275   3.4683   39.485   2.0268   41.966   4.1323 -2.481178 4.602557 
1 1 1   -9   34   25 f   35.707   2.7602   13.753   1.0465   14.537   1.5022   11.953   3.4499   37.940   1.9797   33.473   5.1531 4.467087 5.520322 
1 1 1   -9   34   26 o   42.874   2.3322   19.632   1.1187   20.847   1.6527   17.086   3.4621   45.447   1.8183   40.301   4.2954 5.145790 4.664376 
1 1 1   -9   34   27 o   22.379   3.5837   6.0237   1.0689   7.6493   1.6527   3.0474   3.0259   27.266   3.0308   17.493   6.4950 9.773060 7.167342 
1 1 1   -9   34   28 o   31.348   3.1030   10.678   1.0970   10.866   1.6466   10.303   3.2870   32.601   2.5254   30.095   5.6689 2.505749 6.205989 
1 1 1   -9   34   29 o   25.628   3.6399   7.5487   1.1491   8.0179   1.8033   6.7246   3.1672   27.725   3.2520   23.531   6.5131 4.193846 7.279865 
1 1 1   -9   34   30 f   37.808   2.8969   15.244   1.3419   14.905   2.0582   15.879   3.8554   37.971   2.7102   37.644   5.1209 0.3278084 5.793840 
1 1 1   -9   34   31 o   20.988   4.4545   5.0134   1.2440   4.1226   1.8094   6.9734   3.9813   18.950   4.7733   23.026   7.5224 -4.075909 8.908997 
1 1 1   -9   34   32 o   48.671   2.6219   24.627   1.4767   22.899   2.1443   28.450   4.7432   47.151   2.2738   50.190   4.7252 -3.038433 5.243849 
1 1 1   -9   34   33 o   29.493   4.1092   11.705   1.3933   13.735   2.0951   7.6739   4.1595   36.094   2.9023   22.892   7.6888 13.20230 8.218378 
1 1 1   -9   34   34 o   17.299   4.6362   3.1865   1.2853   1.4254   1.8217   7.4066   4.3653   12.527   4.9418   22.071   7.8457 -9.543554 9.272359 
1 1 1   -9   34   35 o   14.815   3.6568   2.4602   1.0221   3.9721   2.0244   0.9185   2.0644   17.707   5.3037   11.922   5.0357 5.784705 7.313556 
1 1 1   -9   34   36 o   25.191   3.3156   7.3531   1.0675   6.2730   1.6957   9.1883   2.8815   23.752   3.5697   26.631   5.5884 -2.879629 6.631228 
1 1 1   -9   35    1 o   18.820   5.3931   0.0000   0.0000  ?   ?    3.6710   2.1350  ?   ?    18.820   5.3931      ?      ? 
1 1 1   -9   35    2 o   23.360   6.1726   0.0000   0.0000  ?   ?    5.7446   2.9276  ?   ?    23.360   6.1726      ?      ? 
1 1 1   -9   35    3 o   79.145   2.4121   62.784   2.6874   72.558   5.6893   54.033   5.0934   84.974   3.3477   73.316   3.4736 11.65861 4.824193 
1 1 1   -9   35    4 o   55.284   2.3567   30.959   1.8158   33.697   3.4253   27.869   3.8646   57.936   2.9561   52.633   3.6713 5.303005 4.713472 
1 1 1   -9   35    5 o   50.863   1.8029   25.909   1.8340   25.909   1.8340  ?   ?    50.863   1.8029  ?   ?       ?      ? 
1 1 1   -9   35    6 o   58.348   1.9638   34.108   2.2917   34.108   2.2917  ?   ?    58.348   1.9638  ?   ?       ?      ? 
1 1 1   -9   35    7 o   62.215   2.0960   38.793   2.6081   38.793   2.6081  ?   ?    62.215   2.0960  ?   ?       ?      ? 
1 1 1   -9   35    8 o   63.451   2.2053   40.363   2.7986   40.363   2.7986  ?   ?    63.451   2.2053  ?   ?       ?      ? 
1 1 1   -9   35    9 o   69.614   2.4050   48.617   3.3485   48.617   3.3485  ?   ?    69.614   2.4050  ?   ?       ?      ? 
1 1 1   -9   35   10 f   56.052   2.5622   31.546   2.8723   31.546   2.8723  ?   ?    56.052   2.5622  ?   ?       ?      ? 
1 1 1   -9   35   11 o   50.863   2.4733   25.980   2.5160   25.980   2.5160  ?   ?    50.863   2.4733  ?   ?       ?      ? 
1 1 1   -9   35   12 o   61.769   1.0807   37.963   0.9108   36.603   1.5606   39.868   2.1873   60.464   1.2905   63.073   1.7339 -2.609104 2.161442 
1 1 1   -9   35   13 o   46.177   1.2573   19.630   0.7149   15.879   1.0476   27.694   2.2518   39.822   1.3153   52.532   2.1432 -12.71010 2.514643 
1 1 1   -9   35   14 o   30.441   1.4886   8.7512   0.5941   6.9304   0.9247   12.024   1.6620   26.291   1.7585   34.590   2.4023 -8.299225 2.977191 
1 1 1   -9   35   15 o   26.484   1.8364   7.1438   0.6226   7.4066   1.0045   6.7154   1.6374   27.172   1.8485   25.795   3.1738 1.377533 3.672885 
1 1 1   -9   35   16 o   43.535   1.6451   19.775   0.8878   21.701   1.4223   16.576   2.3624   46.529   1.5284   40.541   2.9136 5.988266 3.290140 
1 1 1   -9   35   17 o   38.267   1.7225   14.156   0.8429   12.558   1.2995   17.105   2.3992   35.371   1.8369   41.162   2.9143 -5.791542 3.444944 
1 1 1   -9   35   18 o   24.906   2.9029   8.2214   0.7840   11.600   1.2349   2.3470   2.1473   33.994   1.8164   15.817   5.5144 18.17693 5.805868 
1 1 1   -9   35   19 o   32.447   2.2655   10.658   0.8866   10.638   1.3425   10.697   2.6112   32.527   2.0636   32.367   4.0337 0.1596680 4.530899 
1 1 1   -9   35   20 o   53.318   1.7736   28.621   1.1150   28.499   1.6589   28.871   3.4007   53.292   1.5564   53.344   3.1875 -0.5181885E-01 3.547233 
1 1 1   -9   35   21 o   26.913   2.9234   7.7150   0.8537   7.9810   1.2503   7.1424   2.6911   28.140   2.2216   25.686   5.4083 2.453276 5.846814 
1 1 1   -9   35   22 f   37.102   2.2601   13.695   0.9113   13.219   1.2810   14.868   3.1580   36.252   1.7668   37.952   4.1606 -1.699276 4.520195 
1 1 1   -9   35   23 o   20.288   3.1349   4.9262   0.8889   6.9980   1.4131   1.4131   2.3962   26.249   2.6917   14.326   5.6626 11.92291 6.269844 
1 1 1   -9   35   24 o   30.173   2.7550   8.9334   0.9810   7.9810   1.4223   11.050   3.1611   28.032   2.5370   32.314   4.8912 -4.281771 5.510038 
1 1 1   -9   35   25 o   22.377   3.5728   4.7447   0.8868   3.4683   1.2165   8.1777   3.2717   18.037   3.4971   26.717   6.2314 -8.679474 7.145590 
1 1 1   -9   35   26 o   13.698   3.3211   1.0609   0.9667   3.0659   1.4500  -2.9491   2.9000   16.728   4.3087   10.667   5.0551 6.061264 6.642179 
1 1 1   -9   35   27 o   32.030   3.1454   9.5352   1.1569   7.1547   1.6036   15.701   4.1533   26.335   3.0445   37.724   5.5049 -11.38856 6.290720 
1 1 1   -9   35   28 o   26.175   3.3858   6.8268   1.0372   5.2869   1.4930   10.331   3.3976   22.518   3.3151   29.832   5.9047 -7.313744 6.771628 
1 1 1   -9   35   29 o   26.270   3.6083   7.5415   1.0719   7.0687   1.5514   8.5985   3.4683   26.085   2.9736   26.454   6.5755 -0.3687782 7.216618 
1 1 1   -9   35   30 o   21.497   4.1109   4.7942   0.9694   3.8400   1.2872   7.7046   3.9260   18.776   3.5568   24.219   7.4126 -5.442242 8.221795 
1 1 1   -9   35   31 o   16.811   4.5436   2.8702   1.2281   1.9599   1.7234   5.1272   4.2731   13.686   4.9232   19.936   7.6379 -6.249703 9.087124 
1 1 1   -9   35   32 o   25.567   4.2537   8.2561   1.2305   8.4971   1.6957   7.6186   4.4851   28.387   2.9869   22.747   7.9659 5.639355 8.507427 
1 1 1   -9   35   33 o   34.511   4.2734   15.843   1.5997   17.685   2.4146   12.227   4.7401   40.784   2.9602   28.238   8.0179 12.54610 8.546901 
1 1 1   -9   35   34 o   14.419   4.1517   1.9058   1.2738   2.4238   1.8586   0.7772   4.0489   14.400   5.1193   14.439   6.5375 -0.3940105E-01 8.303381 
1 1 1   -9   35   35 o   23.372   3.6738   7.1104   1.1647   8.4111   1.9261   5.1210   2.9460   27.668   3.4808   19.076   6.4709 8.592094 7.347665 
1 1 1   -9   36    1 o   65.274   2.2280   42.869   2.0534   44.989   4.0673   40.707   4.1472   66.917   3.0391   63.630   3.2588 3.286701 4.455988 
1 1 1   -9   36    2 o   49.707   2.5566   24.536   1.7514   34.271   4.0059   16.973   3.1119   58.366   3.4317   41.048   3.7906 17.31867 5.113231 
1 1 1   -9   36    3 o   33.348   3.4089   11.757   1.4922   15.796   2.9921   7.7384   2.9768   39.599   3.7780   27.098   5.6753 12.50113 6.817791 
1 1 1   -9   36    4 o   69.111   2.1046   48.097   2.0494   50.918   4.0028   45.137   4.1994   71.210   2.8106   67.012   3.1333 4.198067 4.209182 
1 1 1   -9   36    5 o   70.152   2.0166   49.321   2.8293   49.321   2.8293  ?   ?    70.152   2.0166  ?   ?       ?      ? 
1 1 1   -9   36    6 o   10.637   3.7963   0.9708   1.0230   0.9708   1.0230  ?   ?    10.637   3.7963  ?   ?       ?      ? 
1 1 1   -9   36    7 o   67.671   2.0156   45.905   2.7279   45.905   2.7279  ?   ?    67.671   2.0156  ?   ?       ?      ? 
1 1 1   -9   36    8 f   69.697   2.1201   48.719   2.9553   48.719   2.9553  ?   ?    69.697   2.1201  ?   ?       ?      ? 
1 1 1   -9   36    9 o   31.402   2.8419   9.9164   1.7848   9.9164   1.7848  ?   ?    31.402   2.8419  ?   ?       ?      ? 
1 1 1   -9   36   10 f   41.541   2.0891   17.311   1.7357   17.311   1.7357  ?   ?    41.541   2.0891  ?   ?       ?      ? 
1 1 1   -9   36   11 o   35.926   2.4712   12.967   1.7756   12.967   1.7756  ?   ?    35.926   2.4712  ?   ?       ?      ? 
1 1 1   -9   36   12 o   8.4416   2.5021   0.0963   0.5025  -0.1997   1.1428   0.3287   0.8970   8.3736   3.6460   8.5096   3.4277 -0.1360741 5.004261 
1 1 1   -9   36   13 o   26.989   1.3569   7.5321   0.4605   8.1715   0.7434   6.4911   1.2104   28.564   1.3013   25.414   2.3813 3.150751 2.713707 
1 1 1   -9   36   14 o   11.434   2.6816   1.1964   0.4617   1.3179   0.6728   0.9308   1.4715   11.230   2.9552   11.637   4.4755 -0.4074011 5.363137 
1 1 1   -9   36   15 o   21.942   2.2775   4.8421   0.5757   4.6449   0.8540   5.2500   1.7664   21.507   1.9854   22.377   4.0996 -0.8700409 4.555083 
1 1 1   -9   36   16 f   40.437   1.4950   16.387   0.7647   16.260   1.2012   16.610   2.1043   40.273   1.4913   40.601   2.5915 -0.3280373 2.989912 
1 1 1   -9   36   17 o   39.955   1.6590   15.426   0.8246   13.938   1.2442   18.352   2.4453   37.273   1.6690   42.636   2.8676 -5.363358 3.317961 
1 1 1   -9   36   18 o   28.351   2.6558   9.0016   0.7342   9.9471   1.0476   6.7860   2.4545   31.482   1.6637   25.221   5.0443 6.260714 5.311594 
1 1 1   -9   36   19 o   69.838   1.6903   49.113   1.4737   48.955   2.2917   49.398   4.1288   69.832   1.6409   69.844   2.9557 -0.1150513E-01 3.380632 
1 1 1   -9   36   20 o   57.233   1.8727   31.613   1.2162   29.202   1.7295   37.325   4.0980   53.928   1.6036   60.538   3.3847 -6.610661 3.745313 
1 1 1   -9   36   21 o   14.011   3.4394   1.8135   0.7894   1.9968   1.2165   1.4746   2.2487   13.809   4.1064   14.212   5.5187 -0.4035530 6.878839 
1 1 1   -9   36   22 o   22.140   2.9531   4.8181   0.7639   4.1011   1.1090   6.4051   2.4545   20.089   2.7602   24.192   5.2215 -4.103601 5.906188 
1 1 1   -9   36   23 o   25.015   3.5263   7.2382   0.9750   8.0978   1.4193   5.3514   3.1150   28.244   2.5125   21.786   6.5898 6.458042 7.052515 
1 1 1   -9   36   24 o   18.006   3.5610   3.3594   0.7869   3.2225   1.0906   3.7140   2.8262   17.436   3.2484   18.576   6.3379 -1.140652 7.121904 
1 1 1   -9   36   25 o   9.9290   3.0647  -0.6873   0.8226   0.7342   1.1704  -4.0489   2.7679   10.224   3.9791   9.6342   4.6622 0.5895405 6.129419 
1 1 1   -9   36   26 o   55.242   2.2639   30.955   1.4448   29.875   2.1074   33.310   4.5957   54.318   1.9399   56.167   4.0911 -1.848736 4.527730 
1 1 1   -9   36   27 o   18.508   4.1704   3.6460   1.0960   2.8385   1.6435   5.2623   3.2901   16.003   4.7758   21.014   6.8383 -5.011333 8.340898 
1 1 1   -9   36   28 o   13.587   3.9157   1.2437   1.0727   1.5176   1.5790   0.6636   3.3454   12.714   4.6976   14.459   6.2660 -1.745278 7.831380 
1 1 1   -9   36   29 o   14.597   4.2171   1.4730   1.1569   0.3994   1.6804   3.8461   3.7140   10.751   4.5423   18.443   7.1066 -7.691596 8.434263 
1 1 1   -9   36   30 o   20.578   3.4568   5.3772   1.0884   7.7322   1.4961  -0.9093   3.9936   27.291   2.7409   13.864   6.3471 13.42656 6.913600 
1 1 1   -9   36   31 o   16.487   4.1735   1.7220   0.8543  -0.1321   1.0783   8.7951   4.1134   7.9755   3.5065   24.998   7.5748 -17.02217 8.347038 
1 1 1   -9   36   32 o   25.953   4.2946   7.8620   1.3385   5.9720   1.9446   12.036   4.2947   22.685   4.4445   29.221   7.3498 -6.536398 8.589126 
1 1 1   -9   36   33 o   17.973   4.2010   3.8636   1.2896   4.7892   1.7879   1.4684   4.6264   20.181   4.5399   15.765   7.0699 4.415315 8.402054 
1 1 1   -9   36   34 o   12.940   4.2280   0.5725   1.2075  -0.0246   1.5944   2.4361   4.9766   9.5872   4.2352   16.292   7.3189 -6.705200 8.455913 
1 1 1   -9   36   35 o   23.544   4.9278   7.6028   1.4357   6.0488   1.9507   11.935   5.4374   22.374   4.5176   24.715   8.7593 -2.341015 9.855620 
1 1 1   -9   37    1 o  125.942   2.7674  159.428   4.8669  167.651   10.878  152.770   8.8074  128.771   4.2238  123.114   3.5769 5.657303 5.534857 
1 1 1   -9   37    2 o   42.072   2.6644   17.854   1.5849   18.478   3.2102   17.246   3.1304   42.799   3.7504   41.344   3.7857 1.454636 5.328899 
1 1 1   -9   37    3 o   59.806   2.2528   35.902   1.8992   38.148   4.0427   33.912   3.5819   61.553   3.2839   58.058   3.0848 3.494980 4.505572 
1 1 1   -9   37    4 o   20.907   4.0226   4.5619   1.6220   4.5619   1.6220  ?   ?    20.907   4.0226  ?   ?       ?      ? 
1 1 1   -9   37    5 o   37.609   2.3116   14.196   1.7388   14.196   1.7388  ?   ?    37.609   2.3116  ?   ?       ?      ? 
1 1 1   -9   37    6 o   54.196   2.0661   29.460   2.2395   29.460   2.2395  ?   ?    54.196   2.0661  ?   ?       ?      ? 
1 1 1   -9   37    7 o   45.306   2.2545   20.601   2.0429   20.601   2.0429  ?   ?    45.306   2.2545  ?   ?       ?      ? 
1 1 1   -9   37    8 o   64.575   2.3501   41.868   3.0351   41.868   3.0351  ?   ?    64.575   2.3501  ?   ?       ?      ? 
1 1 1   -9   37    9 o   47.734   1.9049   22.850   1.8186   22.850   1.8186  ?   ?    47.734   1.9049  ?   ?       ?      ? 
1 1 1   -9   37   10 o   35.407   2.4944   12.601   1.7664   12.601   1.7664  ?   ?    35.407   2.4944  ?   ?       ?      ? 
1 1 1   -9   37   11 o   29.209   2.4452   8.5770   1.4285   8.5770   1.4285  ?   ?    29.209   2.4452  ?   ?       ?      ? 
1 1 1   -9   37   12 o   19.012   2.4928   3.6613   0.4992   3.8922   1.7572   3.5697   0.6973   19.160   4.6303   18.863   1.8484 0.2965145 4.985639 
1 1 1   -9   37   13 o   17.579   1.9529   3.0718   0.4254   2.8170   0.6605   3.5328   1.1950   16.751   1.9715   18.407   3.3717 -1.655888 3.905768 
1 1 1   -9   37   14 o   68.260   1.3810   47.553   1.2611   51.084   2.1750   42.679   3.0013   71.382   1.5235   65.139   2.3038 6.243172 2.761983 
1 1 1   -9   37   15 o   17.983   2.4554   3.0947   0.5417   2.3224   0.8110   4.6479   1.6312   14.933   2.8185   21.033   4.0214 -6.100629 4.910796 
1 1 1   -9   37   16 o   35.724   1.7592   12.973   0.7890   13.283   1.2442   12.435   2.1565   36.383   1.7098   35.066   3.0750 1.316750 3.518387 
1 1 1   -9   37   17 o   53.599   1.5198   27.763   1.0184   25.028   1.5421   33.082   2.9983   49.947   1.5438   57.252   2.6185 -7.304886 3.039697 
1 1 1   -9   37   18 o   16.810   3.2870   2.8324   0.7290   2.4023   1.1028   3.6710   2.1504   15.054   3.6872   18.566   5.4426 -3.511979 6.574008 
1 1 1   -9   37   19 o   39.343   1.9791   16.675   0.9236   18.994   1.4561   12.654   2.5252   43.483   1.6744   35.203   3.5866 8.279755 3.958209 
1 1 1   -9   37   20 o   13.600   3.6160   1.4111   0.8980   0.7926   1.4653   2.3900   2.3194   11.238   4.4325   15.963   5.7144 -4.724704 7.231982 
1 1 1   -9   37   21 o   13.682   3.3410   1.5045   0.8087   2.4146   1.1551  -0.6205   2.6972   15.019   3.8321   12.345   5.4738 2.674566 6.681915 
1 1 1   -9   37   22 o   45.965   2.1375   22.191   1.1193   23.292   1.6620   19.919   3.4283   48.091   1.7279   43.839   3.9102 4.251873 4.274935 
1 1 1   -9   37   23 o   28.989   3.2649   9.5734   0.9489   10.365   1.3548   7.7230   3.1672   31.996   2.1171   25.983   6.1771 6.012960 6.529866 
1 1 1   -9   37   24 o   37.016   2.3699   13.178   1.0073   11.551   1.4285   17.071   3.4161   33.765   2.1153   40.268   4.2417 -6.502213 4.739893 
1 1 1   -9   37   25 o   11.312   3.5702  -1.0096   1.0225  -2.4299   1.5575   1.7050   2.9768   7.2032   3.4878   15.420   6.2306 -8.216675 7.140349 
1 1 1   -9   37   26 o   23.157   3.5977   6.4081   1.0260   7.4680   1.5421   4.3008   3.0659   26.929   2.8634   19.385   6.6011 7.543831 7.195405 
1 1 1   -9   37   27 o   17.727   4.5360   2.6617   1.1176   1.0045   1.5022   7.4772   4.3653   11.493   4.5008   23.962   7.8768 -12.46842 9.071992 
1 1 1   -9   37   28 o   20.805   4.2369   4.7037   1.0719   3.8769   1.4807   6.8721   3.8830   18.655   4.0808   22.955   7.4264 -4.300148 8.473804 
1 1 1   -9   37   29 o   53.650   2.3894   29.006   1.4373   26.834   2.0398   34.188   4.8660   51.316   1.9875   55.984   4.3459 -4.667332 4.778842 
1 1 1   -9   37   30 o   12.384   3.5379   0.9041   0.7980   1.5421   1.0168  -1.4223   3.7079   11.924   3.7946   12.844   5.9723 -0.9208021 7.075840 
1 1 1   -9   37   31 o   28.306   3.7240   9.0779   1.0770   8.4818   1.4868   10.644   3.9076   28.512   2.6074   28.099   6.9766 0.4135208 7.447909 
1 1 1   -9   37   32 o   26.041   4.3041   8.2419   1.2794   7.5203   1.7940   10.036   4.4605   26.387   3.3995   25.696   7.9086 0.6908417 8.608277 
1 1 1   -9   37   33 o   13.441   3.9335   0.7754   1.3161   2.5129   1.8586  -3.4406   4.5097   14.539   5.1242   12.343   5.9692 2.196298 7.866953 
1 1 1   -9   37   34 o   24.877   4.0517   8.9219   1.3512   10.629   1.9722   5.2070   4.2916   31.323   3.1482   18.430   7.4670 12.89293 8.103493 
1 1 1   -9   38    1 o   41.808   2.8294   17.568   1.6584   21.375   3.6127   14.337   3.0659   45.977   3.9288   37.639   4.0727 8.338001 5.658787 
1 1 1   -9   38    2 o   32.683   3.3428   10.582   1.5099   8.0886   2.6020   14.030   3.5973   28.224   4.6095   37.142   4.8426 -8.918217 6.685690 
1 1 1   -9   38    3 o   13.136   3.9338  -0.6714   1.3806   1.5944   2.6481  -3.1396   2.8846   15.434   5.9897   10.837   5.1014 4.596799 7.867645 
1 1 1   -9   38    4 o   27.247   2.5142   7.4588   1.3701   7.4588   1.3701  ?   ?    27.247   2.5142  ?   ?       ?      ? 
1 1 1   -9   38    5 o   60.684   2.0857   36.947   2.5313   36.947   2.5313  ?   ?    60.684   2.0857  ?   ?       ?      ? 
1 1 1   -9   38    6 o   12.811   4.2619   1.5790   1.2780   1.5790   1.2780  ?   ?    12.811   4.2619  ?   ?       ?      ? 
1 1 1   -9   38    7 o   17.523   4.3813   3.2410   1.5329   3.2410   1.5329  ?   ?    17.523   4.3813  ?   ?       ?      ? 
1 1 1   -9   38    8 o   33.603   2.8797   11.373   1.9354   11.373   1.9354  ?   ?    33.603   2.8797  ?   ?       ?      ? 
1 1 1   -9   38    9 o   34.961   2.2011   12.276   1.5391   12.276   1.5391  ?   ?    34.961   2.2011  ?   ?       ?      ? 
1 1 1   -9   38   10 o   36.993   2.5951   13.772   1.9200   13.772   1.9200  ?   ?    36.993   2.5951  ?   ?       ?      ? 
1 1 1   -9   38   11 o   15.937   4.5283   2.6604   1.5114   2.6604   1.5114  ?   ?    15.937   4.5283  ?   ?       ?      ? 
1 1 1   -9   38   12 o   9.9001   4.2076   0.0461   1.4561   0.0461   1.4561  ?   ?    9.9001   4.2076  ?   ?       ?      ? 
1 1 1   -9   38   13 o  102.651   1.3778  106.039   1.8761  106.863   3.1212  104.798   4.7032  103.240   1.5116  102.063   2.3041 1.177315 2.755677 
1 1 1   -9   38   14 o   39.019   1.3241   14.578   0.6338   13.056   0.9431   17.698   1.9323   36.098   1.3063   41.941   2.3036 -5.843014 2.648218 
1 1 1   -9   38   15 o   30.919   1.6252   9.0564   0.6119   7.8858   0.9001   11.542   1.9108   28.036   1.6053   33.802   2.8264 -5.766178 3.250460 
1 1 1   -9   38   16 o   60.602   1.5668   36.600   1.1736   35.712   1.7971   38.271   3.3823   59.665   1.5060   61.540   2.7480 -1.874664 3.133652 
1 1 1   -9   38   17 o   61.535   1.6811   38.985   1.3010   41.217   2.0797   35.257   3.4744   64.074   1.6229   58.996   2.9446 5.078236 3.362251 
1 1 1   -9   38   18 o   41.660   1.7975   17.164   0.9303   16.257   1.4193   18.890   2.7003   40.214   1.7646   43.106   3.1321 -2.891792 3.595035 
1 1 1   -9   38   19 o   42.050   1.8691   18.987   0.9215   21.310   1.4316   14.789   2.5866   46.058   1.5541   38.041   3.3997 8.016510 3.738104 
1 1 1   -9   38   20 o   30.996   2.8302   10.332   0.9655   10.850   1.4377   9.2713   2.9399   32.770   2.1936   29.223   5.2180 3.546261 5.660372 
1 1 1   -9   38   21 o   12.101   3.3715   0.8388   0.7729   1.3885   1.0844  -0.5253   2.6911   11.818   3.9259   12.384   5.4823 -0.5660210 6.742993 
1 1 1   -9   38   22 o   31.165   2.4003   9.9109   0.9725   9.5416   1.5606   10.522   2.5805   30.614   2.5488   31.716   4.0681 -1.101385 4.800613 
1 1 1   -9   38   23 o   57.645   1.8958   34.322   1.2755   35.098   1.9046   32.751   3.8615   59.020   1.6136   56.270   3.4312 2.749149 3.791663 
1 1 1   -9   38   24 o   21.060   3.7605   4.6505   0.9586   3.9936   1.3793   6.1471   3.1427   19.270   3.7115   22.851   6.5414 -3.581820 7.520978 
1 1 1   -9   38   25 o   15.296   3.8891   2.2276   0.9864   2.4484   1.4377   1.7449   3.1427   14.970   4.4666   15.622   6.3679 -0.6518698 7.778240 
1 1 1   -9   38   26 o   36.069   2.9445   14.443   1.1676   15.388   1.7203   12.448   3.6342   38.837   2.2148   33.301   5.4566 5.536594 5.888979 
1 1 1   -9   38   27 o   24.634   3.9313   6.5717   1.0809   5.8399   1.5053   8.4357   3.8339   23.625   3.1858   25.644   7.1883 -2.019205 7.862656 
1 1 1   -9   38   28 o   21.926   4.5465   4.6667   1.0575   3.0935   1.3609   10.150   4.7432   16.624   4.1108   27.227   8.1107 -10.60296 9.093021 
1 1 1   -9   38   29 o   17.714   3.8852   3.5519   1.1032   4.5496   1.5206   0.9155   4.0182   20.218   3.8998   15.211   6.7209 5.007063 7.770384 
1 1 1   -9   38   30 o   21.285   3.7203   5.8495   1.0253   6.9304   1.4131   2.9921   3.7355   25.736   2.7454   16.834   6.9157 8.902840 7.440663 
1 1 1   -9   38   31 o   12.477   3.6429   0.5252   1.0021   1.8309   1.2933  -3.9690   4.4513   12.790   4.2874   12.164   5.8908 0.6269751 7.285804 
1 1 1   -9   38   32 o   28.824   4.1768   8.9131   1.2430   6.5434   1.6589   15.996   4.9582   24.552   3.3783   33.095   7.6400 -8.542780 8.353601 
1 1 1   -9   38   33 o   25.195   4.3612   9.4013   1.3456   10.476   1.7449   5.7815   5.8798   31.405   2.7781   18.984   8.2682 12.42029 8.722457 
1 1 1   -9   39    1 o   88.055   2.5518   78.293   3.1716   81.156   6.6417   75.676   6.0703   89.568   3.7076   86.543   3.5071 3.024765 5.103535 
1 1 1   -9   39    2 o   45.327   2.7206   20.826   1.7398   20.140   3.5758   21.476   3.3884   44.574   4.0111   46.079   3.6767 -1.504639 5.441231 
1 1 1   -9   39    3 o   69.248   2.3179   48.415   2.2547   48.716   4.2363   48.074   4.8200   69.521   3.0468   68.975   3.4940 0.5453949 4.635820 
1 1 1   -9   39    4 o   44.890   2.3028   20.244   2.0675   20.244   2.0675  ?   ?    44.890   2.3028  ?   ?       ?      ? 
1 1 1   -9   39    5 o   20.417   4.3771   4.3991   1.7357   4.3991   1.7357  ?   ?    20.417   4.3771  ?   ?       ?      ? 
1 1 1   -9   39    6 o   46.513   2.1069   21.722   1.9599   21.722   1.9599  ?   ?    46.513   2.1069  ?   ?       ?      ? 
1 1 1   -9   39    7 o   48.252   2.2856   23.396   2.2057   23.396   2.2057  ?   ?    48.252   2.2856  ?   ?       ?      ? 
1 1 1   -9   39    8 o   70.591   2.0671   50.040   2.9184   50.040   2.9184  ?   ?    70.591   2.0671  ?   ?       ?      ? 
1 1 1   -9   39    9 o   31.626   2.8946   10.088   1.8309   10.088   1.8309  ?   ?    31.626   2.8946  ?   ?       ?      ? 
1 1 1   -9   39   10 o   27.160   2.9351   7.4465   1.5944   7.4465   1.5944  ?   ?    27.160   2.9351  ?   ?       ?      ? 
1 1 1   -9   39   11 o   41.325   2.6018   17.209   2.1504   17.209   2.1504  ?   ?    41.325   2.6018  ?   ?       ?      ? 
1 1 1   -9   39   12 o   26.194   4.0226   6.9888   2.1074   6.9888   2.1074  ?   ?    26.194   4.0226  ?   ?       ?      ? 
1 1 1   -9   39   13 o   25.663   2.4812   7.0943   0.6984   5.9351   2.0951   7.6739   1.0476   23.686   4.5864   27.641   1.8949 -3.955683 4.962463 
1 1 1   -9   39   14 o   26.723   1.5888   7.5180   0.5321   8.4971   0.8724   5.9873   1.3640   29.106   1.4988   24.340   2.8019 4.765392 3.177528 
1 1 1   -9   39   15 o   10.729   2.7854   0.7967   0.5637   1.3425   0.8571  -0.2519   1.6466   11.440   3.4559   10.019   4.3694 1.420959 5.570867 
1 1 1   -9   39   16 o   34.111   1.7895   12.033   0.7938   13.059   1.3271   10.506   1.9753   36.042   1.8410   32.179   3.0693 3.863930 3.579077 
1 1 1   -9   39   17 o   34.566   1.9452   12.693   0.8181   14.177   1.3025   10.187   2.1995   37.553   1.7343   31.580   3.4825 5.973108 3.890443 
1 1 1   -9   39   18 o   23.850   2.7677   5.3985   0.6656   4.7186   0.8970   7.3544   2.5805   21.632   2.0733   26.068   5.1324 -4.435207 5.535366 
1 1 1   -9   39   19 o   13.666   3.6219   1.4076   0.8613   1.8985   1.2104   0.1966   2.9860   13.471   4.1143   13.860   5.9619 -0.3886070 7.243724 
1 1 1   -9   39   20 o   12.837   3.6143   1.0812   0.8284   0.8786   1.1950   1.5391   2.7003   10.679   4.0543   14.994   5.9845 -4.314832 7.228542 
1 1 1   -9   39   21 o   15.576   3.8541   2.2754   0.8878   2.1320   1.2472   2.6296   3.0812   14.118   4.1470   17.034   6.4975 -2.915992 7.708122 
1 1 1   -9   39   22 o   52.091   2.0264   27.852   1.2400   27.992   1.8493   27.568   3.7632   52.671   1.7556   51.512   3.6528 1.159328 4.052726 
1 1 1   -9   39   23 o   39.709   2.2241   15.896   1.0721   15.074   1.6097   17.535   3.2102   38.554   2.0876   40.864   3.9280 -2.309853 4.448294 
1 1 1   -9   39   24 o   28.886   3.6114   8.2474   1.1019   6.8045   1.5084   12.159   4.0888   25.695   2.9351   32.077   6.5996 -6.381872 7.222874 
1 1 1   -9   39   25 o   16.231   3.4228   1.1481   0.8016  -1.2165   1.0783   7.9995   3.1242   6.5057   3.0828   25.957   6.1121 -19.45145 6.845549 
1 1 1   -9   39   26 o   34.155   3.7180   13.525   1.1124   13.916   1.4899   12.371   4.3899   36.970   2.0150   31.340   7.1578 5.630783 7.436064 
1 1 1   -9   39   27 o   19.057   3.8342   4.1551   1.0422   4.8476   1.4469   2.3716   3.7263   21.445   3.3736   16.670   6.8864 4.774630 7.668356 
1 1 1   -9   39   28 o   20.267   3.7154   5.0560   1.0750   6.2362   1.5360   2.3040   3.5819   24.327   3.1569   16.207   6.7267 8.120678 7.430703 
1 1 1   -9   39   29 o   20.259   4.2333   4.8440   1.0980   4.5097   1.5084   5.7385   4.0366   20.072   3.8963   20.446   7.5168 -0.3737240 8.466609 
1 1 1   -9   39   30 o   16.395   4.3790   2.9730   1.1414   2.7433   1.5237   3.6587   4.5496   15.241   4.6086   17.550   7.4474 -2.309460 8.757995 
1 1 1   -9   39   31 o   38.344   3.6625   16.716   1.3119   15.950   1.7756   18.884   5.0227   39.242   2.2624   37.446   6.9668 1.796329 7.324982 
1 1 1   -9   39   32 o   16.112   3.8886   2.9189   1.1367   3.9291   1.5667   0.2488   4.1411   18.187   4.3577   14.037   6.4416 4.150306 7.777105 
1 1 1   -9   39   33 o   32.350   4.1634   11.884   1.4182   8.9672   1.9323   19.931   5.3299   28.520   3.3876   36.179   7.6067 -7.658567 8.326897 
1 1 1   -9   40    1 o   28.801   4.1045   8.8402   1.6133   9.3727   3.3116   8.3343   3.1457   29.675   5.7862   27.928   5.8230 1.747528 8.208949 
1 1 1   -9   40    2 o   46.146   2.7181   21.684   1.7589   25.408   3.5819   18.091   3.4560   50.099   3.5749   42.193   4.0954 7.905437 5.436194 
1 1 1   -9   40    3 o   45.857   2.1136   21.120   1.9384   21.120   1.9384  ?   ?    45.857   2.1136  ?   ?       ?      ? 
1 1 1   -9   40    4 o   35.367   2.7405   12.601   1.9384   12.601   1.9384  ?   ?    35.367   2.7405  ?   ?       ?      ? 
1 1 1   -9   40    5 o   65.705   2.0128   43.349   2.6450   43.349   2.6450  ?   ?    65.705   2.0128  ?   ?       ?      ? 
1 1 1   -9   40    6 o   38.279   2.0023   14.715   1.5329   14.715   1.5329  ?   ?    38.279   2.0023  ?   ?       ?      ? 
1 1 1   -9   40    7 o   38.630   2.6839   15.040   2.0736   15.040   2.0736  ?   ?    38.630   2.6839  ?   ?       ?      ? 
1 1 1   -9   40    8 o   43.696   1.9896   19.178   1.7388   19.178   1.7388  ?   ?    43.696   1.9896  ?   ?       ?      ? 
1 1 1   -9   40    9 o   16.985   5.1209   3.0044   1.8831   3.0044   1.8831  ?   ?    16.985   5.1209  ?   ?       ?      ? 
1 1 1   -9   40   10 o   56.084   1.9993   31.599   2.2426   31.599   2.2426  ?   ?    56.084   1.9993  ?   ?       ?      ? 
1 1 1   -9   40   11 o   17.769   3.9731   3.3423   1.3763   3.3423   1.3763  ?   ?    17.769   3.9731  ?   ?       ?      ? 
1 1 1   -9   40   12 o   31.448   2.9257   10.002   1.8401   10.002   1.8401  ?   ?    31.448   2.9257  ?   ?       ?      ? 
1 1 1   -9   40   13 o   9.5574   4.2238  -0.4454   1.5882  -0.4454   1.5882  ?   ?    9.5574   4.2238  ?   ?       ?      ? 
1 1 1   -9   40   14 o   18.048   1.9168   3.2256   0.4116   2.9645   0.6175   3.7478   1.2349   17.176   1.7975   18.920   3.3860 -1.743923 3.833519 
1 1 1   -9   40   15 o   27.565   1.6569   7.1020   0.5695   5.7907   0.8448   9.8150   1.7480   24.002   1.7598   31.127   2.8078 -7.124065 3.313747 
1 1 1   -9   40   16 o   32.775   1.9218   11.218   0.7537   11.947   1.1612   9.8703   2.1473   34.474   1.6842   31.077   3.4549 3.397682 3.843529 
1 1 1   -9   40   17 o   34.462   1.9297   11.909   0.8075   11.594   1.2196   12.528   2.3900   33.939   1.7967   34.985   3.4158 -1.045925 3.859475 
1 1 1   -9   40   18 o   13.758   3.3198   1.7396   0.7452   2.1688   1.0967   0.8294   2.3255   14.243   3.7846   13.273   5.4553 0.9698944 6.639527 
1 1 1   -9   40   19 o   14.648   3.2085   2.1879   0.7047   2.5528   1.0476   1.4377   2.1535   15.453   3.4740   13.842   5.3953 1.611634 6.417026 
1 1 1   -9   40   20 o   22.295   3.3518   5.4821   0.8531   5.7139   1.2349   4.9643   2.7587   23.679   2.6077   20.911   6.1755 2.768351 6.703506 
1 1 1   -9   40   21 o   27.856   3.1120   7.9122   0.8998   7.3482   1.2503   9.3604   3.2102   26.894   2.3245   28.818   5.7736 -1.923386 6.223969 
1 1 1   -9   40   22 o   47.677   2.4852   24.331   1.2855   25.442   1.8586   21.839   4.1687   50.161   1.8526   45.192   4.6122 4.968353 4.970342 
1 1 1   -9   40   23 o   26.095   3.5991   8.1251   1.0159   9.0839   1.4715   5.9873   3.2809   29.819   2.4674   22.372   6.7622 7.447184 7.198254 
1 1 1   -9   40   24 o   11.215   3.6004  -1.0740   0.8052  -2.2948   1.0629   2.7402   3.3208   5.4305   2.6808   17.000   6.6831 -11.56967 7.200720 
1 1 1   -9   40   25 o   20.079   3.6208   4.7529   0.9713   5.4989   1.4039   3.0781   3.1519   22.980   3.0546   17.177   6.5659 5.802706 7.241687 
1 1 1   -9   40   26 f   34.370   3.3507   12.009   1.3040   10.202   1.8340   16.454   4.5128   31.304   2.9293   37.437   6.0272 -6.132977 6.701303 
1 1 1   -9   40   27 o   19.284   4.6669   3.8519   1.1450   2.5559   1.5206   7.8029   4.6356   15.024   4.6163   23.543   8.1124 -8.519231 9.333839 
1 1 1   -9   40   28 o   18.890   3.7940   4.0149   1.2718   6.0334   1.7633  -1.2073   4.5619   23.601   3.7357   14.178   6.6047 9.423343 7.587990 
1 1 1   -9   40   29 o   14.644   4.2791   1.9290   1.1935   1.5790   1.6773   2.7924   4.1380   12.643   4.8023   16.644   7.0839 -4.000377 8.558255 
1 1 1   -9   40   30 o   24.610   4.4877   8.1282   1.3911   8.5801   1.9016   6.8966   5.1825   28.221   3.3691   21.000   8.3191 7.220772 8.975448 
1 1 1   -9   40   31 o   14.117   4.2148   1.7475   1.2599   1.7357   1.7910   1.7756   4.2486   12.905   4.9447   15.328   6.8270 -2.423037 8.429586 
1 1 1   -9   40   32 o   21.092   3.9645   6.0219   1.2171   6.8352   1.7695   4.2301   3.8984   24.845   3.5610   17.340   7.0843 7.504650 7.928996 
1 1 1   -9   41    1 o   36.055   3.0173   12.938   1.4804   19.394   3.5359   8.2882   2.5467   43.638   4.0514   28.471   4.4724 15.16641 6.034547 
1 1 1   -9   41    2 o   14.087   4.1819   0.3038   1.4160  -0.6636   2.6542   1.4100   3.0351   12.391   5.4702   15.784   6.3270 -3.393235 8.363836 
1 1 1   -9   41    3 o   15.962   4.5745   2.6726   1.5360   2.6726   1.5360  ?   ?    15.962   4.5745  ?   ?       ?      ? 
1 1 1   -9   41    4 o   11.886   4.7885   0.6943   1.7510   0.6943   1.7510  ?   ?    11.886   4.7885  ?   ?       ?      ? 
1 1 1   -9   41    5 o   34.348   3.1124   11.929   2.1381   11.929   2.1381  ?   ?    34.348   3.1124  ?   ?       ?      ? 
1 1 1   -9   41    6 o   10.803   4.4090   0.4669   1.5084   0.4669   1.5084  ?   ?    10.803   4.4090  ?   ?       ?      ? 
1 1 1   -9   41    7 o   56.585   2.3996   32.231   2.7156   32.231   2.7156  ?   ?    56.585   2.3996  ?   ?       ?      ? 
1 1 1   -9   41    8 o   38.726   2.2727   15.090   1.7603   15.090   1.7603  ?   ?    38.726   2.2727  ?   ?       ?      ? 
1 1 1   -9   41    9 o   44.783   2.5381   20.220   2.2733   20.220   2.2733  ?   ?    44.783   2.5381  ?   ?       ?      ? 
1 1 1   -9   41   10 f   37.833   2.9922   14.488   2.2641   14.488   2.2641  ?   ?    37.833   2.9922  ?   ?       ?      ? 
1 1 1   -9   41   11 f   55.214   2.2589   30.708   2.4945   30.708   2.4945  ?   ?    55.214   2.2589  ?   ?       ?      ? 
1 1 1   -9   41   12 o   45.628   2.1982   20.969   2.0060   20.969   2.0060  ?   ?    45.628   2.1982  ?   ?       ?      ? 
1 1 1   -9   41   13 o   33.893   2.8098   11.634   1.9046   11.634   1.9046  ?   ?    33.893   2.8098  ?   ?       ?      ? 
1 1 1   -9   41   14 o   24.787   1.2252   5.8520   0.3651   5.2163   0.5345   7.2223   1.1520   22.811   1.1716   26.764   2.1522 -3.952486 2.450427 
1 1 1   -9   41   15 o   46.643   1.3033   22.033   0.8006   22.536   1.3271   21.267   2.0183   47.383   1.4004   45.904   2.1984 1.479210 2.606549 
1 1 1   -9   41   16 o   17.365   2.7159   3.2243   0.6285   3.4898   1.0414   2.8201   1.5852   18.525   2.8109   16.205   4.6480 2.319601 5.431863 
1 1 1   -9   41   17 o   13.452   3.2635   1.4660   0.6316   0.7035   0.8970   3.2809   2.1350   9.4296   3.5293   17.474   5.4905 -8.044140 6.526996 
1 1 1   -9   41   18 o   18.333   3.1215   3.4761   0.7385   2.8692   1.1489   4.5681   2.0675   16.357   3.6088   20.309   5.0944 -3.951242 6.243085 
1 1 1   -9   41   19 f   38.934   2.0960   15.909   0.9438   16.638   1.4131   14.445   2.8416   40.617   1.7396   37.251   3.8141 3.365856 4.192068 
1 1 1   -9   41   20 o   13.593   3.4027   1.6601   0.7005   1.7695   0.9677   1.3732   2.5375   12.862   3.6134   14.324   5.7670 -1.461981 6.805468 
1 1 1   -9   41   21 o   20.569   3.7179   4.6551   0.9716   4.8015   1.4070   4.3284   3.1396   21.538   3.2663   19.600   6.6800 1.937906 7.435817 
1 1 1   -9   41   22 o   16.167   3.6887   2.7699   0.9015   2.7709   1.3855   2.7679   2.5805   15.857   4.2722   16.478   6.0147 -0.6212511 7.377492 
1 1 1   -9   41   23 o   18.488   3.9071   3.6530   0.9103   3.5205   1.2349   4.0243   3.4621   18.038   3.5497   18.937   6.9615 -0.8996620 7.814229 
1 1 1   -9   41   24 o   41.474   2.1869   18.007   1.0735   18.192   1.6159   17.639   3.1979   42.313   1.9094   40.634   3.9351 1.679535 4.373853 
1 1 1   -9   41   25 o   31.104   3.4366   10.756   1.2079   10.558   1.8002   11.158   3.6710   31.889   2.8226   30.320   6.2669 1.569296 6.873241 
1 1 1   -9   41   26 o   14.675   4.3917   1.3718   1.2534   0.4424   1.7725   3.6157   4.2793   11.009   4.6588   18.341   7.4461 -7.332796 8.783447 
1 1 1   -9   41   27 o   15.269   4.0727   2.3231   1.1543   2.8078   1.6896   1.2780   3.6434   15.546   4.8842   14.992   6.5187 0.5533562 8.145488 
1 1 1   -9   41   28 o   13.933   3.8250   1.0575   1.2504   3.0628   1.8586  -3.0659   3.8216   16.026   5.1332   11.840   5.6722 4.185962 7.650085 
1 1 1   -9   41   29 o   16.988   4.3627   3.1871   1.4166   4.2609   1.9907   0.5376   4.9121   18.628   5.1661   15.348   7.0316 3.280134 8.725386 
1 1 1   -9   41   30 o   10.603   3.6460  -1.6864   1.2465  -1.6927   1.7572  -1.6712   4.2885   8.1980   3.9078   13.008   6.1565 -4.810169 7.291978 
1 1 1   -9   41   31 o   26.240   4.4687   9.6986   1.4184   10.159   1.9692   8.5125   5.0719   30.605   3.2170   21.874   8.3384 8.730652 8.937492 
1 1 1   -9   42    1 o   55.628   2.7069   31.471   2.1288   30.536   4.1748   32.443   4.3438   54.790   3.8099   56.466   3.8464 -1.676380 5.413836 
1 1 1   -9   42    2 o   25.403   4.7951   7.0177   1.7556   6.1348   3.3393   7.9964   3.7018   23.783   6.7222   27.023   6.8397 -3.240011 9.590108 
1 1 1   -9   42    3 o   47.865   2.1950   23.043   2.1012   23.043   2.1012  ?   ?    47.865   2.1950  ?   ?       ?      ? 
1 1 1   -9   42    4 o   39.534   1.8455   15.695   1.4592   15.695   1.4592  ?   ?    39.534   1.8455  ?   ?       ?      ? 
1 1 1   -9   42    5 o   8.5333   3.9609  -1.3763   1.6220  -1.3763   1.6220  ?   ?    8.5333   3.9609  ?   ?       ?      ? 
1 1 1   -9   42    6 o   19.515   4.0617   4.0305   1.5329   4.0305   1.5329  ?   ?    19.515   4.0617  ?   ?       ?      ? 
1 1 1   -9   42    7 o   18.351   4.8603   3.6004   1.8125   3.6004   1.8125  ?   ?    18.351   4.8603  ?   ?       ?      ? 
1 1 1   -9   42    8 o   52.237   2.0671   27.451   2.1596   27.451   2.1596  ?   ?    52.237   2.0671  ?   ?       ?      ? 
1 1 1   -9   42    9 o   32.309   2.5387   10.537   1.6404   10.537   1.6404  ?   ?    32.309   2.5387  ?   ?       ?      ? 
1 1 1   -9   42   10 o   18.657   4.9777   3.7386   1.8924   3.7386   1.8924  ?   ?    18.657   4.9777  ?   ?       ?      ? 
1 1 1   -9   42   11 o   18.263   5.1140   3.5819   1.9415   3.5819   1.9415  ?   ?    18.263   5.1140  ?   ?       ?      ? 
1 1 1   -9   42   12 o   34.520   3.4885   12.174   2.4084   12.174   2.4084  ?   ?    34.520   3.4885  ?   ?       ?      ? 
1 1 1   -9   42   13 o   27.962   3.6639   8.0179   2.0490   8.0179   2.0490  ?   ?    27.962   3.6639  ?   ?       ?      ? 
1 1 1   -9   42   14 o   18.235   5.4153   3.5942   2.1166   3.5942   2.1166  ?   ?    18.235   5.4153  ?   ?       ?      ? 
1 1 1   -9   42   15 o   26.428   1.6892   7.1142   0.5260   7.1915   0.7864   6.9581   1.5882   26.751   1.4699   26.105   3.0420 0.6463757 3.378491 
1 1 1   -9   42   16 f   10.453   3.0314   0.5497   0.5812   0.6144   0.8079   0.3840   2.0705   8.8990   3.3458   12.007   5.0560 -3.108400 6.062806 
1 1 1   -9   42   17 o   15.402   3.1912   2.5066   0.6996   2.6542   1.0691   2.2272   2.0244   15.736   3.4891   15.068   5.3442 0.6681604 6.382380 
1 1 1   -9   42   18 o   13.688   3.5798   1.5264   0.8050   0.8878   1.1950   2.8447   2.4668   10.666   4.0529   16.710   5.9021 -6.043791 7.159619 
1 1 1   -9   42   19 o   10.006   2.9683   0.1232   0.6825   0.8202   0.9984  -1.3824   2.1565   9.9825   3.7260   10.030   4.6216 -0.4746151E-01 5.936518 
1 1 1   -9   42   20 o   13.628   3.6770   1.4364   0.9088   1.9046   1.2995   0.3471   3.0228   13.437   4.2911   13.820   5.9722 -0.3829451 7.353922 
1 1 1   -9   42   21 o   25.740   3.4173   6.9739   0.9994   6.3744   1.4469   8.3128   3.2317   24.869   2.9091   26.610   6.1846 -1.740852 6.834606 
1 1 1   -9   42   22 o   20.111   3.5550   4.8928   0.9937   6.2761   1.4039   1.5421   3.4007   24.648   2.8479   15.574   6.5148 9.074257 7.110035 
1 1 1   -9   42   23 o   33.444   2.9898   11.620   1.0964   10.939   1.5483   13.271   3.7571   32.671   2.3695   34.216   5.4901 -1.545567 5.979638 
1 1 1   -9   42   24 o   18.113   4.2963   3.6515   1.1505   3.3331   1.6681   4.3592   3.7079   17.065   4.7279   19.162   7.1748 -2.097612 8.592535 
1 1 1   -9   42   25 o   29.300   3.6329   10.070   1.2121   10.632   1.8401   8.9856   3.5512   31.943   2.8803   26.658   6.6705 5.285089 7.265774 
1 1 1   -9   42   26 o   17.528   4.6039   3.2675   1.2060   2.1719   1.6620   6.1655   4.3960   14.037   4.8554   21.019   7.8237 -6.981256 9.207876 
1 1 1   -9   42   27 o   11.545   3.6812  -0.0725   1.0894   0.4884   1.5452  -1.4131   3.6925   10.402   4.3733   12.687   5.9227 -2.285373 7.362345 
1 1 1   -9   42   28 o   14.219   4.1204   1.6431   1.0018   0.5530   1.3701   4.6080   3.7263   10.023   4.1603   18.414   7.1136 -8.390465 8.240871 
1 1 1   -9   42   29 o   11.671   3.8582  -0.2221   0.9269  -1.1950   1.2042   3.0290   4.0243   6.8969   3.2633   16.446   6.9924 -9.548940 7.716383 
1 1 1   -9   42   30 o   23.132   4.1115   7.3310   1.2380   8.0548   1.7295   5.5081   4.3561   27.302   3.1674   18.962   7.5885 8.340078 8.223033 
1 1 1   -9   43    1 o   64.843   2.5525   43.021   2.3127   45.475   4.3438   40.228   4.9459   66.942   3.2445   62.744   3.9413 4.197495 5.104979 
1 1 1   -9   43    2 o   12.735   4.8250   1.2380   1.6896   1.2380   1.6896  ?   ?    12.735   4.8250  ?   ?       ?      ? 
1 1 1   -9   43    3 o   6.7568   3.3170  -3.0382   1.5329  -3.0382   1.5329  ?   ?    6.7568   3.3170  ?   ?       ?      ? 
1 1 1   -9   43    4 o   19.196   4.1963   3.9199   1.5667   3.9199   1.5667  ?   ?    19.196   4.1963  ?   ?       ?      ? 
1 1 1   -9   43    5 o   42.722   2.7145   18.447   2.3194   18.447   2.3194  ?   ?    42.722   2.7145  ?   ?       ?      ? 
1 1 1   -9   43    6 o   36.446   2.4655   13.403   1.7971   13.403   1.7971  ?   ?    36.446   2.4655  ?   ?       ?      ? 
1 1 1   -9   43    7 o   26.155   3.7586   6.9888   1.9661   6.9888   1.9661  ?   ?    26.155   3.7586  ?   ?       ?      ? 
1 1 1   -9   43    8 o   50.039   2.4925   25.289   2.4945   25.289   2.4945  ?   ?    50.039   2.4925  ?   ?       ?      ? 
1 1 1   -9   43    9 o   47.725   1.9568   22.926   1.8678   22.926   1.8678  ?   ?    47.725   1.9568  ?   ?       ?      ? 
1 1 1   -9   43   10 o   12.780   5.2179   0.7619   2.1135   0.7619   2.1135  ?   ?    12.780   5.2179  ?   ?       ?      ? 
1 1 1   -9   43   11 o   25.242   4.7742   6.8413   2.3224   6.8413   2.3224  ?   ?    25.242   4.7742  ?   ?       ?      ? 
1 1 1   -9   43   12 o   34.523   3.5060   12.220   2.4207   12.220   2.4207  ?   ?    34.523   3.5060  ?   ?       ?      ? 
1 1 1   -9   43   13 o   22.006   5.2575   5.3330   2.2856   5.3330   2.2856  ?   ?    22.006   5.2575  ?   ?       ?      ? 
1 1 1   -9   43   14 o   28.029   3.2881   8.0578   1.8432   8.0578   1.8432  ?   ?    28.029   3.2881  ?   ?       ?      ? 
1 1 1   -9   43   15 o   26.777   2.1281   7.2403   0.7832   8.1039   1.8739   6.6202   1.3455   28.057   3.3395   25.496   2.6387 2.560848 4.256149 
1 1 1   -9   43   16 o   15.714   2.6153   2.8620   0.5838   3.9444   0.8878   0.7834   1.7050   19.721   2.2509   11.706   4.7214 8.014427 5.230521 
1 1 1   -9   43   17 o   16.514   2.9689   2.9961   0.6739   3.5359   1.0230   1.9538   1.9753   18.600   2.7500   14.428   5.2627 4.171588 5.937890 
1 1 1   -9   43   18 o   25.535   2.7568   6.6126   0.7610   6.1163   1.0783   7.8029   2.5866   24.544   2.1966   26.526   5.0572 -1.982262 5.513692 
1 1 1   -9   43   19 o   17.652   3.4163   3.3874   0.8028   3.3915   1.2012   3.3792   2.4207   17.772   3.5042   17.533   5.8656 0.2391300 6.832633 
1 1 1   -9   43   20 o   12.205   3.5327  -0.3357   0.9853  -2.3685   1.5606   3.1457   2.6726   7.2425   3.5041   17.168   6.1353 -9.925932 7.065497 
1 1 1   -9   43   21 o   35.546   3.0329   13.207   1.1138   12.715   1.5360   14.506   4.0520   35.313   2.1748   35.779   5.6625 -0.4658737 6.065812 
1 1 1   -9   43   22 o   11.348   3.4659   0.1458   0.9025   0.9277   1.2503  -1.8831   3.2440   10.740   4.1267   11.956   5.5697 -1.216082 6.931840 
1 1 1   -9   43   23 o   14.019   3.5480   1.1283   1.0867   3.2010   1.5944  -3.3085   3.4130   16.762   4.6130   11.277   5.3921 5.485748 7.096086 
1 1 1   -9   43   24 o   14.937   3.7808   1.9427   0.9706   2.8232   1.2749  -0.8663   4.0673   15.867   4.0126   14.006   6.4092 1.861012 7.561665 
1 1 1   -9   43   25 o   21.263   4.0892   5.5548   1.1232   6.0027   1.5176   4.2793   4.3223   23.802   3.1879   18.724   7.5316 5.078085 8.178481 
1 1 1   -9   43   26 o   11.755   3.7213  -0.1347   1.0775   0.9124   1.4316  -3.3208   4.3561   10.933   4.3593   12.576   6.0324 -1.643372 7.442650 
1 1 1   -9   43   27 o   15.499   4.0386   2.5889   1.1765   3.2778   1.7142   1.0813   3.7509   16.477   4.8686   14.522   6.4450 1.955785 8.077201 
1 1 1   -9   43   28 o   20.703   4.7298   5.3902   1.2852   4.4390   1.7357   8.1039   4.9521   19.315   4.5605   22.091   8.2877 -2.775826 9.459587 
1 1 1   -9   43   29 o   15.469   3.9122   2.2983   1.1448   3.5420   1.4838  -1.9016   5.0104   17.275   4.3051   13.664   6.5335 3.611242 7.824369 
1 1 1   -9   43   30 o   22.352   3.5252   5.5542   1.5759   5.5542   1.5759  ?   ?    22.352   3.5252  ?   ?       ?      ? 
1 1 1   -9   44    1 o   44.581   3.4035   21.028   2.0775   25.356   3.9844   16.312   4.3407   49.719   4.0069   39.442   5.5027 10.27679 6.806942 
1 1 1   -9   44    2 o   19.231   5.1109   3.9905   1.9999   3.9905   1.9999  ?   ?    19.231   5.1109  ?   ?       ?      ? 
1 1 1   -9   44    3 f   46.062   2.5677   21.446   2.3654   21.446   2.3654  ?   ?    46.062   2.5677  ?   ?       ?      ? 
1 1 1   -9   44    4 o   18.425   4.9705   3.6557   1.8739   3.6557   1.8739  ?   ?    18.425   4.9705  ?   ?       ?      ? 
1 1 1   -9   44    5 o   26.642   3.6668   7.2622   1.9538   7.2622   1.9538  ?   ?    26.642   3.6668  ?   ?       ?      ? 
1 1 1   -9   44    6 o   33.639   3.2236   11.526   2.1688   11.526   2.1688  ?   ?    33.639   3.2236  ?   ?       ?      ? 
1 1 1   -9   44    7 o   29.110   3.7463   8.6938   2.1811   8.6938   2.1811  ?   ?    29.110   3.7463  ?   ?       ?      ? 
1 1 1   -9   44    8 o   40.535   2.8950   16.693   2.3470   16.693   2.3470  ?   ?    40.535   2.8950  ?   ?       ?      ? 
1 1 1   -9   44    9 o   22.693   4.1402   5.4774   1.8094   5.4774   1.8094  ?   ?    22.693   4.1402  ?   ?       ?      ? 
1 1 1   -9   44   10 o   15.592   4.8546   2.5620   1.6742   2.5620   1.6742  ?   ?    15.592   4.8546  ?   ?       ?      ? 
1 1 1   -9   44   11 o   35.502   2.7776   12.826   1.9722   12.826   1.9722  ?   ?    35.502   2.7776  ?   ?       ?      ? 
1 1 1   -9   44   12 o   33.407   2.7449   11.360   1.8340   11.360   1.8340  ?   ?    33.407   2.7449  ?   ?       ?      ? 
1 1 1   -9   44   13 o   14.293   4.9681   2.0152   1.7418   2.0152   1.7418  ?   ?    14.293   4.9681  ?   ?       ?      ? 
1 1 1   -9   44   14 o   15.812   5.6542   2.4637   2.2702   2.4637   2.2702  ?   ?    15.812   5.6542  ?   ?       ?      ? 
1 1 1   -9   44   15 o   28.613   4.1979   8.5985   2.4023   8.5985   2.4023  ?   ?    28.613   4.1979  ?   ?       ?      ? 
1 1 1   -9   44   16 o   42.467   1.4233   18.474   0.7750   19.145   1.2534   17.388   2.0306   43.617   1.4368   41.318   2.4573 2.299156 2.846518 
1 1 1   -9   44   17 f   29.478   1.9057   8.9758   0.6941   9.1761   1.0813   8.6170   1.9384   30.133   1.7943   28.824   3.3626 1.309189 3.811333 
1 1 1   -9   44   18 o   12.808   3.4527   1.3332   0.7416   1.3087   1.0537   1.3916   2.5037   11.444   3.8699   14.172   5.7192 -2.728395 6.905444 
1 1 1   -9   44   19 o   14.586   3.4809   2.1043   0.7424   1.7818   1.0813   2.8109   2.3685   12.879   3.8800   16.293   5.7804 -3.413634 6.961843 
1 1 1   -9   44   20 o   19.888   3.5554   4.3914   0.8897   4.4114   1.2902   4.3469   2.8662   20.579   3.1349   19.197   6.3825 1.381878 7.110851 
1 1 1   -9   44   21 o   15.553   3.7850   2.5539   0.9299   2.3992   1.4193   2.8477   2.6972   14.690   4.4490   16.415   6.1247 -1.724493 7.570005 
1 1 1   -9   44   22 o   16.512   3.7099   2.8122   1.0120   3.9045   1.3855  -0.1475   3.7540   18.834   3.8113   14.191   6.3660 4.643383 7.419730 
1 1 1   -9   44   23 o   9.7957   3.2903  -0.8461   0.8386  -0.4516   1.1151  -2.0429   3.3823   7.6258   3.4429   11.966   5.6080 -4.339916 6.580574 
1 1 1   -9   44   24 f   16.218   4.1192   2.8587   1.0986   2.9798   1.5667   2.5743   3.6772   16.021   4.6294   16.416   6.8148 -0.3957100 8.238463 
1 1 1   -9   44   25 o   12.936   3.9644   0.9503   0.9746   1.0568   1.2626   0.5898   4.2731   10.902   4.1590   14.971   6.7505 -4.069176 7.928820 
1 1 1   -9   44   26 f   25.623   4.1608   9.4709   1.3777   11.345   1.9200   4.7094   4.8783   32.683   2.9373   18.563   7.7859 14.12030 8.321534 
1 1 1   -9   44   27 o   19.681   4.2589   4.9938   1.2367   4.9521   1.8739   5.0749   3.6372   20.364   4.6941   18.998   7.1076 1.365999 8.517744 
1 1 1   -9   44   28 o   23.002   4.7687   6.5612   1.3812   4.2301   1.9538   12.184   4.7124   18.373   5.1255   27.632   8.0432 -9.258492 9.537463 
1 1 1   -9   44   29 o   16.174   4.5525   3.1378   1.2847   2.8109   1.6957   4.1595   5.2992   15.060   4.9093   17.288   7.6681 -2.227494 9.105019 
1 1 1   -9   45    1 o   29.891   4.3156   10.018   1.7722   12.620   3.3423   7.0810   3.7724   34.766   4.8069   25.017   7.1687 9.748644 8.631183 
1 1 1   -9   45    2 o   47.118   2.4645   22.459   2.3224   22.459   2.3224  ?   ?    47.118   2.4645  ?   ?       ?      ? 
1 1 1   -9   45    3 o   39.123   2.4263   15.480   1.8985   15.480   1.8985  ?   ?    39.123   2.4263  ?   ?       ?      ? 
1 1 1   -9   45    4 o   38.889   3.2348   15.434   2.5160   15.434   2.5160  ?   ?    38.889   3.2348  ?   ?       ?      ? 
1 1 1   -9   45    5 o   6.8779   3.2876  -1.6527   1.2657  -1.6527   1.2657  ?   ?    6.8779   3.2876  ?   ?       ?      ? 
1 1 1   -9   45    6 o   26.494   4.1743   7.2745   2.2118   7.2745   2.2118  ?   ?    26.494   4.1743  ?   ?       ?      ? 
1 1 1   -9   45    7 o   36.385   3.1197   13.520   2.2702   13.520   2.2702  ?   ?    36.385   3.1197  ?   ?       ?      ? 
1 1 1   -9   45    8 o   9.8883   4.4013  -0.5530   1.7633  -0.5530   1.7633  ?   ?    9.8883   4.4013  ?   ?       ?      ? 
1 1 1   -9   45    9 o   14.891   4.8329   2.2979   1.6435   2.2979   1.6435  ?   ?    14.891   4.8329  ?   ?       ?      ? 
1 1 1   -9   45   10 f   32.276   3.0124   10.651   1.9446   10.651   1.9446  ?   ?    32.276   3.0124  ?   ?       ?      ? 
1 1 1   -9   45   11 o   30.390   2.9820   9.4556   1.8125   9.4556   1.8125  ?   ?    30.390   2.9820  ?   ?       ?      ? 
1 1 1   -9   45   12 o   13.355   4.7544   1.6957   1.6036   1.6957   1.6036  ?   ?    13.355   4.7544  ?   ?       ?      ? 
1 1 1   -9   45   13 o   27.367   4.1421   7.8551   2.2671   7.8551   2.2671  ?   ?    27.367   4.1421  ?   ?       ?      ? 
1 1 1   -9   45   14 o   12.868   5.3470   0.7342   2.2671   0.7342   2.2671  ?   ?    12.868   5.3470  ?   ?       ?      ? 
1 1 1   -9   45   15 o   46.759   3.0320   22.512   2.8355   22.512   2.8355  ?   ?    46.759   3.0320  ?   ?       ?      ? 
1 1 1   -9   45   16 o   22.210   2.5848   4.9377   0.7413   9.7782   1.9692   2.0152   1.1889   30.737   3.2033   13.683   4.0575 17.05368 5.169535 
1 1 1   -9   45   17 o   15.717   3.0939   2.2784   0.6247   1.1827   0.8940   4.8200   2.0736   10.805   3.5645   20.629   5.0580 -9.823567 6.187793 
1 1 1   -9   45   18 o   26.983   2.2350   7.4330   0.7208   7.1455   1.0752   8.0179   2.1873   26.513   2.0277   27.454   3.9836 -0.9408379 4.469941 
1 1 1   -9   45   19 o   24.089   3.3337   6.7471   0.9236   7.3513   1.3855   5.5388   2.7709   26.727   2.5919   21.451   6.1430 5.276440 6.667401 
1 1 1   -9   45   20 o   11.183   3.4182  -0.0461   0.9872   0.9615   1.5206  -1.9108   2.8140   11.388   4.5080   10.977   5.1396 0.4110594 6.836438 
1 1 1   -9   45   21 o   20.975   3.9750   4.6021   0.9195   3.8369   1.2257   6.8997   3.6803   18.839   3.3753   23.112   7.1979 -4.272465 7.950016 
1 1 1   -9   45   22 o   26.105   3.6969   8.1551   1.0892   8.6477   1.6005   7.1055   3.4099   28.822   2.7766   23.389   6.8527 5.432245 7.393847 
1 1 1   -9   45   23 o   15.388   3.8624   2.4877   0.9403   2.6235   1.3056   2.1381   3.3608   15.166   4.1747   15.610   6.4996 -0.4434938 7.724829 
1 1 1   -9   45   24 o   12.676   3.8898   0.5626   1.2071   1.2288   1.7848  -0.8294   3.7294   12.185   4.8647   13.166   6.0710 -0.9813204 7.779603 
1 1 1   -9   45   25 o   18.550   3.6628   4.2335   0.9974   5.1794   1.3240   1.3455   4.0427   22.056   3.0015   15.045   6.6824 7.011077 7.325541 
1 1 1   -9   45   26 o   21.439   3.9836   5.8532   1.0809   6.1501   1.4838   5.0565   3.9813   23.981   3.0936   18.897   7.3421 5.084103 7.967237 
1 1 1   -9   45   27 o   16.621   4.2319   3.3155   1.1331   3.2747   1.5544   3.4253   4.1810   16.476   4.5638   16.767   7.1280 -0.2911758 8.463820 
1 1 1   -9   45   28 o   11.960   3.7079   0.0745   1.0504   1.4285   1.3117  -5.3668   5.2715   11.630   4.2841   12.290   6.0533 -0.6602926 7.415884 
1 1 1   -9   46    1 o   24.213   4.5695   6.3160   2.1320   6.3160   2.1320  ?   ?    24.213   4.5695  ?   ?       ?      ? 
1 1 1   -9   46    2 o   21.546   4.1110   4.9643   1.7080   4.9643   1.7080  ?   ?    21.546   4.1110  ?   ?       ?      ? 
1 1 1   -9   46    3 o   42.340   2.9204   18.278   2.4730   18.278   2.4730  ?   ?    42.340   2.9204  ?   ?       ?      ? 
1 1 1   -9   46    4 o   16.265   5.4208   2.7371   2.0675   2.7371   2.0675  ?   ?    16.265   5.4208  ?   ?       ?      ? 
1 1 1   -9   46    5 f   6.9769   3.2368  -0.8970   1.0813  -0.8970   1.0813  ?   ?    6.9769   3.2368  ?   ?       ?      ? 
1 1 1   -9   46    6 o   35.679   3.2976   13.065   2.3531   13.065   2.3531  ?   ?    35.679   3.2976  ?   ?       ?      ? 
1 1 1   -9   46    7 o   21.976   5.7796   5.4251   2.5743   5.4251   2.5743  ?   ?    21.976   5.7796  ?   ?       ?      ? 
1 1 1   -9   46    8 o   15.613   5.5743   2.3839   2.2057   2.3839   2.2057  ?   ?    15.613   5.5743  ?   ?       ?      ? 
1 1 1   -9   46    9 o   28.799   3.0775   8.5125   1.7725   8.5125   1.7725  ?   ?    28.799   3.0775  ?   ?       ?      ? 
1 1 1   -9   46   10 o   16.188   4.6854   2.8539   1.6036   2.8539   1.6036  ?   ?    16.188   4.6854  ?   ?       ?      ? 
1 1 1   -9   46   11 o   16.107   5.5667   2.6726   2.1842   2.6726   2.1842  ?   ?    16.107   5.5667  ?   ?       ?      ? 
1 1 1   -9   46   12 o   28.158   4.2057   8.3558   2.3685   8.3558   2.3685  ?   ?    28.158   4.2057  ?   ?       ?      ? 
1 1 1   -9   46   13 f   16.805   5.6068   3.0474   2.2118   3.0474   2.2118  ?   ?    16.805   5.6068  ?   ?       ?      ? 
1 1 1   -9   46   14 o   13.446   5.4692   1.1151   2.3132   1.1151   2.3132  ?   ?    13.446   5.4692  ?   ?       ?      ? 
1 1 1   -9   46   15 o   49.878   2.4421   25.408   2.4361   25.408   2.4361  ?   ?    49.878   2.4421  ?   ?       ?      ? 
1 1 1   -9   46   16 o   8.8297   4.1416  -1.6435   1.8586  -1.6435   1.8586  ?   ?    8.8297   4.1416  ?   ?       ?      ? 
1 1 1   -9   46   17 o   35.890   1.5079   12.958   0.6475   12.614   0.9677   13.655   1.9569   35.376   1.3677   36.403   2.6878 -1.026119 3.015772 
1 1 1   -9   46   18 o   9.5499   2.9251   0.0413   0.6618   0.4792   0.9708  -0.8970   2.0797   8.9408   3.5805   10.159   4.6266 -1.218262 5.850268 
1 1 1   -9   46   19 o   10.381   3.1956   0.2462   0.7231   0.3041   1.0322   0.1106   2.4146   8.7215   3.6149   12.040   5.2706 -3.318655 6.391146 
1 1 1   -9   46   20 o   19.470   3.7705   4.2838   0.9461   4.1165   1.3701   4.6571   3.0566   19.408   3.6636   19.532   6.5912 -0.1238022 7.540920 
1 1 1   -9   46   21 o   14.858   3.7191   2.2011   0.9574   2.7986   1.3670   0.8049   3.1949   15.683   4.2519   14.033   6.1031 1.649619 7.438146 
1 1 1   -9   46   22 o   15.119   3.8253   2.2708   0.8986   2.5928   1.1796   1.2411   3.7724   15.152   3.8766   15.085   6.5958 0.6739044E-01 7.650690 
1 1 1   -9   46   23 o   10.318   3.2275  -0.5451   0.9062   0.8479   1.2534  -4.1810   3.2717   10.395   4.0997   10.240   4.9858 0.1556320 6.454909 
1 1 1   -9   46   24 o   15.259   4.2616   2.0701   0.8075   1.2626   0.9923   5.6003   4.3377   10.945   3.7550   19.574   7.6516 -8.628787 8.523286 
1 1 1   -9   46   25 o   13.890   4.8261   2.2118   1.6435   2.2118   1.6435  ?   ?    13.890   4.8261  ?   ?       ?      ? 
1 1 1   -9   46   26 o   12.088   4.5682   1.4899   1.5114   1.4899   1.5114  ?   ?    12.088   4.5682  ?   ?       ?      ? 
1 1 1   -9   46   27 o   13.536   4.8380   2.1381   1.6620   2.1381   1.6620  ?   ?    13.536   4.8380  ?   ?       ?      ? 
1 1 1   -9   47    1 o   50.499   2.3573   25.885   2.3808   25.885   2.3808  ?   ?    50.499   2.3573  ?   ?       ?      ? 
1 1 1   -9   47    2 o   37.354   2.8743   14.266   2.1473   14.266   2.1473  ?   ?    37.354   2.8743  ?   ?       ?      ? 
1 1 1   -9   47    3 o   53.079   2.6594   28.720   2.8232   28.720   2.8232  ?   ?    53.079   2.6594  ?   ?       ?      ? 
1 1 1   -9   47    4 o   9.2116   4.0894  -0.4270   1.5114  -0.4270   1.5114  ?   ?    9.2116   4.0894  ?   ?       ?      ? 
1 1 1   -9   47    5 o   9.8432   4.3997  -0.5837   1.7787  -0.5837   1.7787  ?   ?    9.8432   4.3997  ?   ?       ?      ? 
1 1 1   -9   47    6 o   8.9237   4.1990  -1.9446   1.9507  -1.9446   1.9507  ?   ?    8.9237   4.1990  ?   ?       ?      ? 
1 1 1   -9   47    7 o   11.684   5.0375   0.0707   2.1412   0.0707   2.1412  ?   ?    11.684   5.0375  ?   ?       ?      ? 
1 1 1   -9   47    8 o   31.723   3.9026   10.506   2.4760   10.506   2.4760  ?   ?    31.723   3.9026  ?   ?       ?      ? 
1 1 1   -9   47    9 o   20.378   4.0636   4.4913   1.5974   4.4913   1.5974  ?   ?    20.378   4.0636  ?   ?       ?      ? 
1 1 1   -9   47   10 o   39.336   3.3660   16.024   2.6481   16.024   2.6481  ?   ?    39.336   3.3660  ?   ?       ?      ? 
1 1 1   -9   47   11 o   30.210   3.9149   9.5846   2.3654   9.5846   2.3654  ?   ?    30.210   3.9149  ?   ?       ?      ? 
1 1 1   -9   47   12 o   18.445   5.9870   3.8246   2.5221   3.8246   2.5221  ?   ?    18.445   5.9870  ?   ?       ?      ? 
1 1 1   -9   47   13 o   13.495   5.6061   0.9400   2.4914   0.9400   2.4914  ?   ?    13.495   5.6061  ?   ?       ?      ? 
1 1 1   -9   47   14 o   11.862   4.7574   0.9277   1.7172   0.9277   1.7172  ?   ?    11.862   4.7574  ?   ?       ?      ? 
1 1 1   -9   47   15 o   29.042   4.0036   8.9948   2.3255   8.9948   2.3255  ?   ?    29.042   4.0036  ?   ?       ?      ? 
1 1 1   -9   47   16 o   10.148   4.5740  -0.6236   1.9599  -0.6236   1.9599  ?   ?    10.148   4.5740  ?   ?       ?      ? 
1 1 1   -9   47   17 o   16.170   5.7625   2.8723   2.3562   2.8723   2.3562  ?   ?    16.170   5.7625  ?   ?       ?      ? 
1 1 1   -9   47   18 o   17.899   2.9696   3.0810   0.6404   1.8647   0.9155   5.9136   2.1320   13.054   3.4528   22.743   4.8325 -9.689540 5.939254 
1 1 1   -9   47   19 o   13.228   3.3850   1.6627   0.6933   1.4684   0.9861   2.1228   2.3347   11.728   3.7373   14.729   5.6449 -3.000511 6.769970 
1 1 1   -9   47   20 o   24.595   3.0474   6.4526   0.8754   5.7539   1.2933   7.9165   2.7095   23.483   2.7538   25.708   5.4372 -2.225395 6.094740 
1 1 1   -9   47   21 o   9.4790   3.0608  -0.6348   0.8217   0.1690   1.1858  -2.4484   2.6757   8.8699   3.7842   10.088   4.8120 -1.218253 6.121691 
1 1 1   -9   47   22 o   11.064   4.3359   1.0353   1.3947   1.0353   1.3947  ?   ?    11.064   4.3359  ?   ?       ?      ? 
1 1 1   -9   47   23 o   12.069   3.8673  -0.6461   1.3085  -2.4484   2.1105   2.2948   3.4437   8.6277   4.1529   15.510   6.5252 -6.882055 7.734650 
1 1 1   -9   47   24 o   13.742   4.2232   1.3874   1.1685   1.0783   1.5790   2.2671   4.4943   11.409   4.5675   16.076   7.1049 -4.667013 8.446407 
1 1 1   -9   47   25 o   13.559   3.7668   1.5245   1.0633   2.4269   1.4899  -0.7250   3.7140   14.296   4.5978   12.823   5.9680 1.473021 7.533658 
1 1 1   -9   47   26 o   14.695   4.9004   2.6481   1.6896   2.6481   1.6896  ?   ?    14.695   4.9004  ?   ?       ?      ? 
1 1 1   -9   48    1 o   26.299   4.0650   7.2499   2.1381   7.2499   2.1381  ?   ?    26.299   4.0650  ?   ?       ?      ? 
1 1 1   -9   48    2 o   54.884   2.4096   30.634   2.6450   30.634   2.6450  ?   ?    54.884   2.4096  ?   ?       ?      ? 
1 1 1   -9   48    3 o   6.3015   3.0661  -2.0951   1.2319  -2.0951   1.2319  ?   ?    6.3015   3.0661  ?   ?       ?      ? 
1 1 1   -9   48    4 o   9.9244   4.4170  -0.4977   1.7756  -0.4977   1.7756  ?   ?    9.9244   4.4170  ?   ?       ?      ? 
1 1 1   -9   48    5 o   24.132   4.4957   6.3467   2.0890   6.3467   2.0890  ?   ?    24.132   4.4957  ?   ?       ?      ? 
1 1 1   -9   48    6 o   15.509   5.6468   2.3409   2.2733   2.3409   2.2733  ?   ?    15.509   5.6468  ?   ?       ?      ? 
1 1 1   -9   48    7 o   21.526   5.0723   5.1917   2.1504   5.1917   2.1504  ?   ?    21.526   5.0723  ?   ?       ?      ? 
1 1 1   -9   48    8 o   38.187   2.5944   14.905   1.9814   14.905   1.9814  ?   ?    38.187   2.5944  ?   ?       ?      ? 
1 1 1   -9   48    9 f   6.1797   3.0090  -2.0367   1.1919  -2.0367   1.1919  ?   ?    6.1797   3.0090  ?   ?       ?      ? 
1 1 1   -9   48   10 o   30.365   3.8950   9.7106   2.3654   9.7106   2.3654  ?   ?    30.365   3.8950  ?   ?       ?      ? 
1 1 1   -9   48   11 o   12.479   5.3090   0.4577   2.3224   0.4577   2.3224  ?   ?    12.479   5.3090  ?   ?       ?      ? 
1 1 1   -9   48   12 o   23.632   5.3101   6.3928   2.4484   6.3928   2.4484  ?   ?    23.632   5.3101  ?   ?       ?      ? 
1 1 1   -9   48   13 o   18.568   4.7529   3.9076   1.7725   3.9076   1.7725  ?   ?    18.568   4.7529  ?   ?       ?      ? 
1 1 1   -9   48   14 o   24.946   5.4340   7.2253   2.6358   7.2253   2.6358  ?   ?    24.946   5.4340  ?   ?       ?      ? 
1 1 1   -9   48   15 f   33.102   4.0556   11.793   2.6849   11.793   2.6849  ?   ?    33.102   4.0556  ?   ?       ?      ? 
1 1 1   -9   48   16 o   15.373   5.1438   2.6296   1.8616   2.6296   1.8616  ?   ?    15.373   5.1438  ?   ?       ?      ? 
1 1 1   -9   48   17 f   38.975   3.4878   16.079   2.7187   16.079   2.7187  ?   ?    38.975   3.4878  ?   ?       ?      ? 
1 1 1   -9   48   18 o   14.523   3.5855   2.2305   0.9030   1.6036   2.4023   2.6081   1.4469   13.902   5.6055   15.144   4.4725 -1.241719 7.171078 
1 1 1   -9   48   19 o   19.408   3.1535   4.3370   0.7113   4.4974   1.0138   3.9598   2.3839   20.846   2.4315   17.970   5.8194 2.876455 6.306925 
1 1 1   -9   48   20 o   11.797   3.5572   0.6163   0.9775   0.0799   1.5974   1.4623   2.5190   9.9013   4.3109   13.692   5.6595 -3.790951 7.114342 
1 1 1   -9   48   21 o   11.284   3.3438   0.8039   0.7739   0.8049   1.1213   0.8018   2.4975   9.9532   3.8904   12.614   5.4396 -2.661277 6.687626 
1 1 1   -9   48   22 o   14.418   4.2322   2.3992   1.2995   2.3992   1.2995  ?   ?    14.418   4.2322  ?   ?       ?      ? 
1 1 1   -9   48   23 o   9.9666   4.0744   0.6513   1.2902   0.6513   1.2902  ?   ?    9.9666   4.0744  ?   ?       ?      ? 
1 1 1   -9   48   24 o   14.181   3.7530   2.1707   0.8913   2.0644   1.2657   2.4238   3.0136   13.335   4.2325   15.028   6.1990 -1.692211 7.506095 
1 1 1   -9   48   25 o   14.562   4.4742   2.5651   1.4285   2.5651   1.4285  ?   ?    14.562   4.4742  ?   ?       ?      ? 
1 1 1   -9   49    1 o   37.703   2.5829   14.531   1.9476   14.531   1.9476  ?   ?    37.703   2.5829  ?   ?       ?      ? 
1 1 1   -9   49    2 o   8.6300   4.0931  -2.0736   1.9046  -2.0736   1.9046  ?   ?    8.6300   4.0931  ?   ?       ?      ? 
1 1 1   -9   49    3 o   9.9023   4.5415  -1.1981   2.0552  -1.1981   2.0552  ?   ?    9.9023   4.5415  ?   ?       ?      ? 
1 1 1   -9   49    4 o   6.8606   3.3787  -3.4191   1.6620  -3.4191   1.6620  ?   ?    6.8606   3.3787  ?   ?       ?      ? 
1 1 1   -9   49    5 o   14.429   5.4109   1.9077   2.1105   1.9077   2.1105  ?   ?    14.429   5.4109  ?   ?       ?      ? 
1 1 1   -9   49    6 o   20.688   4.0190   4.6510   1.6036   4.6510   1.6036  ?   ?    20.688   4.0190  ?   ?       ?      ? 
1 1 1   -9   49    7 o   6.0304   2.9326  -1.8893   1.1244  -1.8893   1.1244  ?   ?    6.0304   2.9326  ?   ?       ?      ? 
1 1 1   -9   49    8 o   10.406   4.1147   0.7281   1.2657   0.7281   1.2657  ?   ?    10.406   4.1147  ?   ?       ?      ? 
1 1 1   -9   49    9 o   21.288   4.5621   5.0534   1.8862   5.0534   1.8862  ?   ?    21.288   4.5621  ?   ?       ?      ? 
1 1 1   -9   49   10 o   23.794   4.9943   6.4174   2.3009   6.4174   2.3009  ?   ?    23.794   4.9943  ?   ?       ?      ? 
1 1 1   -9   49   11 o   18.714   5.7501   4.0888   2.3593   4.0888   2.3593  ?   ?    18.714   5.7501  ?   ?       ?      ? 
1 1 1   -9   49   12 o   7.2018   3.5832  -4.7278   2.0306  -4.7278   2.0306  ?   ?    7.2018   3.5832  ?   ?       ?      ? 
1 1 1   -9   49   13 o   12.895   5.0020   1.4254   1.8463   1.4254   1.8463  ?   ?    12.895   5.0020  ?   ?       ?      ? 
1 1 1   -9   49   14 o   6.9987   3.4801  -4.3592   1.9016  -4.3592   1.9016  ?   ?    6.9987   3.4801  ?   ?       ?      ? 
1 1 1   -9   49   15 o   10.950   4.6774   0.3072   1.8155   0.3072   1.8155  ?   ?    10.950   4.6774  ?   ?       ?      ? 
1 1 1   -9   49   16 o   13.560   5.5707   1.3210   2.4238   1.3210   2.4238  ?   ?    13.560   5.5707  ?   ?       ?      ? 
1 1 1   -9   49   17 o   8.7506   3.9101  -0.3471   1.4039  -0.3471   1.4039  ?   ?    8.7506   3.9101  ?   ?       ?      ? 
1 1 1   -9   49   18 o   18.132   4.9348   3.9045   1.8371   3.9045   1.8371  ?   ?    18.132   4.9348  ?   ?       ?      ? 
1 1 1   -9   49   19 o   16.747   2.3204   2.9030   0.7772   2.9030   0.7772  ?   ?    16.747   2.3204  ?   ?       ?      ? 
1 1 1   -9   49   20 o   11.014   3.2268   0.7588   0.7164   0.9923   1.0076   0.1843   2.4791   10.187   3.7545   11.840   5.2491 -1.652319 6.453637 
1 1 1   -9   49   21 o   13.825   3.2309   2.0572   0.7847   2.7955   1.2257   0.7434   2.1811   15.618   3.9255   12.032   5.1328 3.585598 6.461785 
1 1 1   -9   49   22 f   10.457   4.1415   0.9001   1.2841   0.9001   1.2841  ?   ?    10.457   4.1415  ?   ?       ?      ? 
1 1 1   -9   49   23 o   10.571   4.2564   0.8694   1.3824   0.8694   1.3824  ?   ?    10.571   4.2564  ?   ?       ?      ? 
1 1 1   -9   49   24 o   16.252   4.5961   3.2563   1.5606   3.2563   1.5606  ?   ?    16.252   4.5961  ?   ?       ?      ? 
1 1 1   -9   50    1 o   12.454   4.9299   1.1336   1.8186   1.1336   1.8186  ?   ?    12.454   4.9299  ?   ?       ?      ? 
1 1 1   -9   50    2 o   10.664   4.7270  -0.3625   2.0091  -0.3625   2.0091  ?   ?    10.664   4.7270  ?   ?       ?      ? 
1 1 1   -9   50    3 o   16.000   5.7055   2.6757   2.3101   2.6757   2.3101  ?   ?    16.000   5.7055  ?   ?       ?      ? 
1 1 1   -9   50    4 o   26.010   3.3012   7.0502   1.7172   7.0502   1.7172  ?   ?    26.010   3.3012  ?   ?       ?      ? 
1 1 1   -9   50    5 o   11.064   4.5067   0.6820   1.5729   0.6820   1.5729  ?   ?    11.064   4.5067  ?   ?       ?      ? 
1 1 1   -9   50    6 o   11.354   4.6243   0.7404   1.6558   0.7404   1.6558  ?   ?    11.354   4.6243  ?   ?       ?      ? 
1 1 1   -9   50    7 o   6.7846   3.2411  -1.5053   1.2257  -1.5053   1.2257  ?   ?    6.7846   3.2411  ?   ?       ?      ? 
1 1 1   -9   50    8 o   15.180   5.2631   2.4668   1.9538   2.4668   1.9538  ?   ?    15.180   5.2631  ?   ?       ?      ? 
1 1 1   -9   50    9 o   27.465   3.1877   7.8797   1.7510   7.8797   1.7510  ?   ?    27.465   3.1877  ?   ?       ?      ? 
1 1 1   -9   50   10 o   30.261   4.1774   9.8888   2.5283   9.8888   2.5283  ?   ?    30.261   4.1774  ?   ?       ?      ? 
1 1 1   -9   50   11 o   24.273   5.1149   6.8137   2.4054   6.8137   2.4054  ?   ?    24.273   5.1149  ?   ?       ?      ? 
1 1 1   -9   50   12 o   14.802   5.9039   1.8985   2.6266   1.8985   2.6266  ?   ?    14.802   5.9039  ?   ?       ?      ? 
1 1 1   -9   50   13 o   19.253   5.2386   4.3407   2.0705   4.3407   2.0705  ?   ?    19.253   5.2386  ?   ?       ?      ? 
1 1 1   -9   50   14 o   9.9797   4.5521  -0.8632   2.0306  -0.8632   2.0306  ?   ?    9.9797   4.5521  ?   ?       ?      ? 
1 1 1   -9   50   15 o   9.6455   4.2297  -0.0584   1.5606  -0.0584   1.5606  ?   ?    9.6455   4.2297  ?   ?       ?      ? 
1 1 1   -9   50   16 o   13.843   5.5296   1.7234   2.3071   1.7234   2.3071  ?   ?    13.843   5.5296  ?   ?       ?      ? 
1 1 1   -9   50   17 o   18.367   4.5232   3.9383   1.6527   3.9383   1.6527  ?   ?    18.367   4.5232  ?   ?       ?      ? 
1 1 1   -9   50   18 o   11.540   4.8279   0.8141   1.8678   0.8141   1.8678  ?   ?    11.540   4.8279  ?   ?       ?      ? 
1 1 1   -9   50   19 o   8.5175   4.2587  -6.9519   3.0505  -6.9519   3.0505  ?   ?    8.5175   4.2587  ?   ?       ?      ? 
1 1 1   -9   50   20 o   12.961   3.6572   1.9046   0.9892   1.9046   0.9892  ?   ?    12.961   3.6572  ?   ?       ?      ? 
1 1 1   -9   50   21 o   9.1843   3.6085   0.6636   0.9677   0.6636   0.9677  ?   ?    9.1843   3.6085  ?   ?       ?      ? 
1 1 1   -9   50   22 o   7.8151   3.6581  -1.0138   1.4223  -1.0138   1.4223  ?   ?    7.8151   3.6581  ?   ?       ?      ? 
1 1 1   -9   51    1 o   17.388   4.8414   3.4406   1.7449   3.4406   1.7449  ?   ?    17.388   4.8414  ?   ?       ?      ? 
1 1 1   -9   51    2 o   24.080   3.8209   6.1655   1.8401   6.1655   1.8401  ?   ?    24.080   3.8209  ?   ?       ?      ? 
1 1 1   -9   51    3 o   25.935   4.3116   7.2714   2.2364   7.2714   2.2364  ?   ?    25.935   4.3116  ?   ?       ?      ? 
1 1 1   -9   51    4 o   37.209   3.2323   14.481   2.4054   14.481   2.4054  ?   ?    37.209   3.2323  ?   ?       ?      ? 
1 1 1   -9   51    5 o   24.397   4.6252   6.6785   2.1750   6.6785   2.1750  ?   ?    24.397   4.6252  ?   ?       ?      ? 
1 1 1   -9   51    6 o   10.241   4.6226  -0.6359   2.0091  -0.6359   2.0091  ?   ?    10.241   4.6226  ?   ?       ?      ? 
1 1 1   -9   51    7 o   12.379   5.2648   0.5868   2.2825   0.5868   2.2825  ?   ?    12.379   5.2648  ?   ?       ?      ? 
1 1 1   -9   51    8 o   12.061   5.1151   0.5714   2.1443   0.5714   2.1443  ?   ?    12.061   5.1151  ?   ?       ?      ? 
1 1 1   -9   51    9 o   25.742   4.0157   7.1363   2.0675   7.1363   2.0675  ?   ?    25.742   4.0157  ?   ?       ?      ? 
1 1 1   -9   51   10 o   13.315   5.5618   1.0138   2.4730   1.0138   2.4730  ?   ?    13.315   5.5618  ?   ?       ?      ? 
1 1 1   -9   51   11 o   27.339   4.5283   8.2391   2.4760   8.2391   2.4760  ?   ?    27.339   4.5283  ?   ?       ?      ? 
1 1 1   -9   51   12 o   8.7878   4.1175  -1.4316   1.8186  -1.4316   1.8186  ?   ?    8.7878   4.1175  ?   ?       ?      ? 
1 1 1   -9   51   13 o   13.900   5.5543   1.7142   2.3286   1.7142   2.3286  ?   ?    13.900   5.5543  ?   ?       ?      ? 
1 1 1   -9   51   14 o   14.521   5.7314   2.0490   2.4515   2.0490   2.4515  ?   ?    14.521   5.7314  ?   ?       ?      ? 
1 1 1   -9   51   15 o   14.364   5.4402   2.1688   2.1473   2.1688   2.1473  ?   ?    14.364   5.4402  ?   ?       ?      ? 
1 1 1   -9   51   16 o   15.334   5.7684   2.6941   2.4023   2.6941   2.4023  ?   ?    15.334   5.7684  ?   ?       ?      ? 
1 1 1   -9   51   17 f   6.6577   3.3499  -5.2562   1.9722  -5.2562   1.9722  ?   ?    6.6577   3.3499  ?   ?       ?      ? 
1 1 1   -9   51   18 o   12.390   5.0361   1.2380   1.9599   1.2380   1.9599  ?   ?    12.390   5.0361  ?   ?       ?      ? 
1 1 1   -9   51   19 o   15.966   5.6769   3.1918   2.2856   3.1918   2.2856  ?   ?    15.966   5.6769  ?   ?       ?      ? 
1 1 1   -9   51   20 o   20.955   6.6425   6.2515   3.1181   6.2515   3.1181  ?   ?    20.955   6.6425  ?   ?       ?      ? 
1 1 1   -9   51   21 o   18.619   6.4682   4.9521   2.9522   4.9521   2.9522  ?   ?    18.619   6.4682  ?   ?       ?      ? 
1 1 1   -9   52    1 o   17.732   5.6345   3.6864   2.2426   3.6864   2.2426  ?   ?    17.732   5.6345  ?   ?       ?      ? 
1 1 1   -9   52    2 o   6.8100   3.3914  -4.3776   1.8401  -4.3776   1.8401  ?   ?    6.8100   3.3914  ?   ?       ?      ? 
1 1 1   -9   52    3 o   16.112   5.3150   2.9399   1.9876   2.9399   1.9876  ?   ?    16.112   5.3150  ?   ?       ?      ? 
1 1 1   -9   52    4 o   13.310   5.4021   1.2780   2.2518   1.2780   2.2518  ?   ?    13.310   5.4021  ?   ?       ?      ? 
1 1 1   -9   52    5 o   15.246   5.7292   2.3531   2.3685   2.3531   2.3685  ?   ?    15.246   5.7292  ?   ?       ?      ? 
1 1 1   -9   52    6 o   20.585   5.4553   5.0074   2.2825   5.0074   2.2825  ?   ?    20.585   5.4553  ?   ?       ?      ? 
1 1 1   -9   52    7 o   24.188   5.0997   6.7738   2.3900   6.7738   2.3900  ?   ?    24.188   5.0997  ?   ?       ?      ? 
1 1 1   -9   52    8 o   12.334   5.2968   0.5038   2.3501   0.5038   2.3501  ?   ?    12.334   5.2968  ?   ?       ?      ? 
1 1 1   -9   52    9 o   17.934   5.0577   3.7878   1.8924   3.7878   1.8924  ?   ?    17.934   5.0577  ?   ?       ?      ? 
1 1 1   -9   52   10 o   17.570   4.7044   3.6004   1.6865   3.6004   1.6865  ?   ?    17.570   4.7044  ?   ?       ?      ? 
1 1 1   -9   52   11 o   22.231   5.8887   6.1655   2.6604   6.1655   2.6604  ?   ?    22.231   5.8887  ?   ?       ?      ? 
1 1 1   -9   52   12 o   13.330   5.4389   1.4131   2.2948   1.4131   2.2948  ?   ?    13.330   5.4389  ?   ?       ?      ? 
1 1 1   -9   52   13 o   8.7091   4.0866  -1.4285   1.8155  -1.4285   1.8155  ?   ?    8.7091   4.0866  ?   ?       ?      ? 
1 1 1   -9   52   14 o   21.149   5.8040   5.7201   2.5283   5.7201   2.5283  ?   ?    21.149   5.8040  ?   ?       ?      ? 
1 1 1   -9   52   15 o   9.8366   4.4017  -0.2580   1.7848  -0.2580   1.7848  ?   ?    9.8366   4.4017  ?   ?       ?      ? 
1 1 1   -9   52   16 o   13.119   5.0625   1.7050   1.8862   1.7050   1.8862  ?   ?    13.119   5.0625  ?   ?       ?      ? 
1 1 1   -9   52   17 o   17.396   5.8283   3.9229   2.3900   3.9229   2.3900  ?   ?    17.396   5.8283  ?   ?       ?      ? 
1 1 1   -9   52   18 o   11.004   5.2536  -2.2641   3.2072  -2.2641   3.2072  ?   ?    11.004   5.2536  ?   ?       ?      ? 
1 1 1   -9   52   19 o   14.504   5.7991   2.3286   2.5405   2.3286   2.5405  ?   ?    14.504   5.7991  ?   ?       ?      ? 
1 1 1   -9   52   20 o   9.1765   4.0244   0.0829   1.4131   0.0829   1.4131  ?   ?    9.1765   4.0244  ?   ?       ?      ? 
1 1 1   -9   53    1 o   26.157   3.1769   7.2100   1.6620   7.2100   1.6620  ?   ?    26.157   3.1769  ?   ?       ?      ? 
1 1 1   -9   53    2 o   14.053   5.1599   2.0398   1.9016   2.0398   1.9016  ?   ?    14.053   5.1599  ?   ?       ?      ? 
1 1 1   -9   53    3 o   13.258   4.8953   1.7603   1.7142   1.7603   1.7142  ?   ?    13.258   4.8953  ?   ?       ?      ? 
1 1 1   -9   53    4 o   11.289   4.7344   0.6083   1.8033   0.6083   1.8033  ?   ?    11.289   4.7344  ?   ?       ?      ? 
1 1 1   -9   53    5 o   7.8852   3.6851  -1.1213   1.4346  -1.1213   1.4346  ?   ?    7.8852   3.6851  ?   ?       ?      ? 
1 1 1   -9   53    6 o   17.928   5.6705   3.9045   2.2733   3.9045   2.2733  ?   ?    17.928   5.6705  ?   ?       ?      ? 
1 1 1   -9   53    7 o   9.5403   4.3785  -0.9216   1.9139  -0.9216   1.9139  ?   ?    9.5403   4.3785  ?   ?       ?      ? 
1 1 1   -9   53    8 o   20.019   6.0418   5.0565   2.6204   5.0565   2.6204  ?   ?    20.019   6.0418  ?   ?       ?      ? 
1 1 1   -9   53    9 o   12.353   5.3972   0.3901   2.5221   0.3901   2.5221  ?   ?    12.353   5.3972  ?   ?       ?      ? 
1 1 1   -9   53   10 o   16.611   4.8790   3.2686   1.7265   3.2686   1.7265  ?   ?    16.611   4.8790  ?   ?       ?      ? 
1 1 1   -9   53   11 o   18.243   5.6567   4.1718   2.2764   4.1718   2.2764  ?   ?    18.243   5.6567  ?   ?       ?      ? 
1 1 1   -9   53   12 o   16.189   5.9891   3.2010   2.5682   3.2010   2.5682  ?   ?    16.189   5.9891  ?   ?       ?      ? 
1 1 1   -9   53   13 o   17.845   5.8842   4.0673   2.4361   4.0673   2.4361  ?   ?    17.845   5.8842  ?   ?       ?      ? 
1 1 1   -9   53   14 o   19.167   5.5987   4.6326   2.2794   4.6326   2.2794  ?   ?    19.167   5.5987  ?   ?       ?      ? 
1 1 1   -9   53   15 o   18.697   6.2372   4.7155   2.7371   4.7155   2.7371  ?   ?    18.697   6.2372  ?   ?       ?      ? 
1 1 1   -9   53   16 o   12.491   5.1329   1.3025   2.0582   1.3025   2.0582  ?   ?    12.491   5.1329  ?   ?       ?      ? 
1 1 1   -9   53   17 o   15.158   5.7320   2.7709   2.3808   2.7709   2.3808  ?   ?    15.158   5.7320  ?   ?       ?      ? 
1 1 1   -9   53   18 o   15.719   6.0564   3.1734   2.6972   3.1734   2.6972  ?   ?    15.719   6.0564  ?   ?       ?      ? 
1 1 1   -9   54    1 o   16.384   5.6532   3.1826   2.2518   3.1826   2.2518  ?   ?    16.384   5.6532  ?   ?       ?      ? 
1 1 1   -9   54    2 o   25.712   5.0362   7.7844   2.4975   7.7844   2.4975  ?   ?    25.712   5.0362  ?   ?       ?      ? 
1 1 1   -9   54    3 o   10.386   4.6073  -0.1690   1.9139  -0.1690   1.9139  ?   ?    10.386   4.6073  ?   ?       ?      ? 
1 1 1   -9   54    4 o   10.736   4.7509  -0.0860   2.0183  -0.0860   2.0183  ?   ?    10.736   4.7509  ?   ?       ?      ? 
1 1 1   -9   54    5 o   12.019   4.9769   0.9370   1.9538   0.9370   1.9538  ?   ?    12.019   4.9769  ?   ?       ?      ? 
1 1 1   -9   54    6 o   14.634   5.7400   2.1780   2.4453   2.1780   2.4453  ?   ?    14.634   5.7400  ?   ?       ?      ? 
1 1 1   -9   54    7 o   14.020   5.0905   2.1535   1.8463   2.1535   1.8463  ?   ?    14.020   5.0905  ?   ?       ?      ? 
1 1 1   -9   54    8 o   17.339   5.9993   3.8062   2.5375   3.8062   2.5375  ?   ?    17.339   5.9993  ?   ?       ?      ? 
1 1 1   -9   54    9 o   15.013   5.5178   2.6235   2.1750   2.6235   2.1750  ?   ?    15.013   5.5178  ?   ?       ?      ? 
1 1 1   -9   54   10 o   5.5900   2.7931  -3.2963   1.2995  -3.2963   1.2995  ?   ?    5.5900   2.7931  ?   ?       ?      ? 
1 1 1   -9   54   11 o   14.748   5.7520   2.3194   2.4484   2.3194   2.4484  ?   ?    14.748   5.7520  ?   ?       ?      ? 
1 1 1   -9   54   12 o   12.334   5.3736   0.6083   2.4852   0.6083   2.4852  ?   ?    12.334   5.3736  ?   ?       ?      ? 
1 1 1   -9   54   13 o   14.086   5.8821   1.8155   2.7648   1.8155   2.7648  ?   ?    14.086   5.8821  ?   ?       ?      ? 
1 1 1   -9   54   14 o   24.189   4.6622   6.9857   2.1750   6.9857   2.1750  ?   ?    24.189   4.6622  ?   ?       ?      ? 
1 1 1   -9   54   15 o   9.8795   4.7989  -3.4499   2.9952  -3.4499   2.9952  ?   ?    9.8795   4.7989  ?   ?       ?      ? 
1 1 1   -9   54   16 o   18.032   6.3657   4.5896   2.8692   4.5896   2.8692  ?   ?    18.032   6.3657  ?   ?       ?      ? 
1 1 1   -9   55    1 o   12.077   4.6486   1.3947   1.5882   1.3947   1.5882  ?   ?    12.077   4.6486  ?   ?       ?      ? 
1 1 1   -9   55    2 o   6.7245   3.2734  -2.1780   1.4070  -2.1780   1.4070  ?   ?    6.7245   3.2734  ?   ?       ?      ? 
1 1 1   -9   55    3 f   9.8310   4.2032   0.3103   1.4684   0.3103   1.4684  ?   ?    9.8310   4.2032  ?   ?       ?      ? 
1 1 1   -9   55    4 o   9.1565   4.2449  -1.0199   1.8555  -1.0199   1.8555  ?   ?    9.1565   4.2449  ?   ?       ?      ? 
1 1 1   -9   55    5 o   12.180   5.1871   0.8264   2.2211   0.8264   2.2211  ?   ?    12.180   5.1871  ?   ?       ?      ? 
1 1 1   -9   55    6 o   23.406   5.5828   6.8598   2.5805   6.8598   2.5805  ?   ?    23.406   5.5828  ?   ?       ?      ? 
1 1 1   -9   55    7 o   12.345   5.4164   0.4393   2.5620   0.4393   2.5620  ?   ?    12.345   5.4164  ?   ?       ?      ? 
1 1 1   -9   55    8 o   17.730   4.9169   3.8001   1.8033   3.8001   1.8033  ?   ?    17.730   4.9169  ?   ?       ?      ? 
1 1 1   -9   55    9 o   14.132   5.7124   1.9661   2.5037   1.9661   2.5037  ?   ?    14.132   5.7124  ?   ?       ?      ? 
1 1 1   -9   55   10 o   11.345   4.9400   0.4362   2.0982   0.4362   2.0982  ?   ?    11.345   4.9400  ?   ?       ?      ? 
1 1 1   -9   55   11 o   12.957   5.5674   1.0967   2.5989   1.0967   2.5989  ?   ?    12.957   5.5674  ?   ?       ?      ? 
1 1 1   -9   55   12 o   13.667   5.5176   1.8616   2.3316   1.8616   2.3316  ?   ?    13.667   5.5176  ?   ?       ?      ? 
1 1 1   -9   55   13 o   18.888   5.8198   4.7555   2.4146   4.7555   2.4146  ?   ?    18.888   5.8198  ?   ?       ?      ? 
1 1 1   -9   55   14 o   15.155   5.3474   2.8877   2.0244   2.8877   2.0244  ?   ?    15.155   5.3474  ?   ?       ?      ? 
1 1 1   -9   56    1 o   12.825   5.2916   1.3210   2.1965   1.3210   2.1965  ?   ?    12.825   5.2916  ?   ?       ?      ? 
1 1 1   -9   56    2 o   8.4743   4.0717  -2.2487   2.0060  -2.2487   2.0060  ?   ?    8.4743   4.0717  ?   ?       ?      ? 
1 1 1   -9   56    3 o   16.520   5.6068   3.4191   2.2118   3.4191   2.2118  ?   ?    16.520   5.6068  ?   ?       ?      ? 
1 1 1   -9   56    4 o   29.144   4.2479   9.6522   2.4760   9.6522   2.4760  ?   ?    29.144   4.2479  ?   ?       ?      ? 
1 1 1   -9   56    5 o   12.916   5.1052   1.6282   1.9476   1.6282   1.9476  ?   ?    12.916   5.1052  ?   ?       ?      ? 
1 1 1   -9   56    6 o   14.437   5.8124   2.2057   2.5774   2.2057   2.5774  ?   ?    14.437   5.8124  ?   ?       ?      ? 
1 1 1   -9   56    7 o   20.487   5.9622   5.5972   2.5897   5.5972   2.5897  ?   ?    20.487   5.9622  ?   ?       ?      ? 
1 1 1   -9   56    8 o   8.8787   4.2258  -1.8002   2.0459  -1.8002   2.0459  ?   ?    8.8787   4.2258  ?   ?       ?      ? 
1 1 1   -9   56    9 o   19.086   5.5311   4.7124   2.2333   4.7124   2.2333  ?   ?    19.086   5.5311  ?   ?       ?      ? 
1 1 1   -9   56   10 o   20.386   5.8681   5.5511   2.5221   5.5511   2.5221  ?   ?    20.386   5.8681  ?   ?       ?      ? 
1 1 1   -9   56   11 o   13.715   5.8014   1.6957   2.7464   1.6957   2.7464  ?   ?    13.715   5.8014  ?   ?       ?      ? 
1 1 1   -9   56   12 o   9.4407   4.5580  -2.5928   2.5897  -2.5928   2.5897  ?   ?    9.4407   4.5580  ?   ?       ?      ? 
1 1 1   -9   57    1 o   10.002   4.5435  -0.4424   1.9784  -0.4424   1.9784  ?   ?    10.002   4.5435  ?   ?       ?      ? 
1 1 1   -9   57    2 o   11.180   5.4065  -3.3515   3.6987  -3.3515   3.6987  ?   ?    11.180   5.4065  ?   ?       ?      ? 
1 1 1   -9   57    3 o   18.811   7.2400   5.2685   3.8523   5.2685   3.8523  ?   ?    18.811   7.2400  ?   ?       ?      ? 
1 1 1   -9   57    4 f   11.268   5.2771  -1.2442   2.9737  -1.2442   2.9737  ?   ?    11.268   5.2771  ?   ?       ?      ? 
1 1 1   -9   57    5 f   12.033   5.0339   1.0598   2.0306   1.0598   2.0306  ?   ?    12.033   5.0339  ?   ?       ?      ? 
1 1 1   -9   57    6 o   12.417   5.4644   0.6728   2.6235   0.6728   2.6235  ?   ?    12.417   5.4644  ?   ?       ?      ? 
1 1 1   -9   57    7 o   17.237   6.4150   4.1165   2.9553   4.1165   2.9553  ?   ?    17.237   6.4150  ?   ?       ?      ? 
1 1 1   -9   57    8 o   11.447   5.2795  -0.5345   2.8232  -0.5345   2.8232  ?   ?    11.447   5.2795  ?   ?       ?      ? 
1 1 1   -8    0    1 o   70.507   1.3955   49.773   1.9661   49.773   1.9661   49.773   1.9661   70.507   1.3955   70.507   1.3955 0.000000 0.000000 
1 1 1   -8    0    2 o   66.278   1.4593   43.994   1.9323   43.994   1.9323   43.994   1.9323   66.278   1.4593   66.278   1.4593 0.000000 0.000000 
1 1 1   -8    0    3 o   36.032   1.4158   13.044   1.0168   13.044   1.0168   13.044   1.0168   36.032   1.4158   36.032   1.4158 0.000000 0.000000 
1 1 1   -8    0    4 o  354.316   4.4320  1256.54   31.396  1256.54   31.396  1256.54   31.396  354.316   4.4320  354.316   4.4320 0.000000 0.000000 
1 1 1   -8    0    5 o  270.576   3.5516  732.681   19.212  732.681   19.212  732.681   19.212  270.576   3.5516  270.576   3.5516 0.000000 0.000000 
1 1 1   -8    0    6 o  175.551   2.6411  308.429   9.2682  308.429   9.2682  308.429   9.2682  175.551   2.6411  175.551   2.6411 0.000000 0.000000 
1 1 1   -8    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    0    8 o   55.583   1.3475   30.950   1.4961   30.950   1.4961   30.950   1.4961   55.583   1.3475   55.583   1.3475 0.000000 0.000000 
1 1 1   -8    0    9 o  260.206   3.6420  677.591   18.945  677.591   18.945  677.591   18.945  260.206   3.6420  260.206   3.6420 0.000000 0.000000 
1 1 1   -8    0   10 o  580.202   9.7033  3373.33  112.527  3373.33  112.527  3373.33  112.527  580.202   9.7033  580.202   9.7033 0.000000 0.000000 
1 1 1   -8    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    0   14 o   47.392   1.5562   22.533   1.4715   22.533   1.4715   22.533   1.4715   47.392   1.5562   47.392   1.5562 0.000000 0.000000 
1 1 1   -8    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    0   16 f   10.550   4.8405   1.6251   1.1090   1.6251   1.1090   1.6251   1.1090   10.550   4.8405   10.550   4.8405 0.000000 0.000000 
1 1 1   -8    0   17 o  114.984   1.8847  132.335   4.3315  132.335   4.3315  132.335   4.3315  114.984   1.8847  114.984   1.8847 0.000000 0.000000 
1 1 1   -8    0   18 o  130.184   2.0482  169.636   5.3299  169.636   5.3299  169.636   5.3299  130.184   2.0482  130.184   2.0482 0.000000 0.000000 
1 1 1   -8    0   19 o   41.213   1.6079   17.065   1.3210   17.065   1.3210   17.065   1.3210   41.213   1.6079   41.213   1.6079 0.000000 0.000000 
1 1 1   -8    0   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    0   21 o   9.5795   4.1894   1.3179   0.8294   1.3179   0.8294   1.3179   0.8294   9.5795   4.1894   9.5795   4.1894 0.000000 0.000000 
1 1 1   -8    0   22 o  101.826   1.6724  103.790   3.4038  103.790   3.4038  103.790   3.4038  101.826   1.6724  101.826   1.6724 0.000000 0.000000 
1 1 1   -8    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    0   24 o   10.706   5.3171   1.6988   1.3640   1.6988   1.3640   1.6988   1.3640   10.706   5.3171   10.706   5.3171 0.000000 0.000000 
1 1 1   -8    0   25 o  231.418   3.0384  536.325   14.057  536.325   14.057  536.325   14.057  231.418   3.0384  231.418   3.0384 0.000000 0.000000 
1 1 1   -8    0   26 o   21.840   4.2517   5.2715   1.6589   5.2715   1.6589   5.2715   1.6589   21.840   4.2517   21.840   4.2517 0.000000 0.000000 
1 1 1   -8    0   27 o   56.143   2.4061   31.725   2.6911   31.725   2.6911   31.725   2.6911   56.143   2.4061   56.143   2.4061 0.000000 0.000000 
1 1 1   -8    0   28 o   73.030   2.0331   53.511   2.9645   53.511   2.9645   53.511   2.9645   73.030   2.0331   73.030   2.0331 0.000000 0.000000 
1 1 1   -8    0   29 f  152.841   2.4948  234.237   7.6216  234.237   7.6216  234.237   7.6216  152.841   2.4948  152.841   2.4948 0.000000 0.000000 
1 1 1   -8    0   30 o   24.211   2.7107   6.0948   1.2841   6.0948   1.2841   6.0948   1.2841   24.211   2.7107   24.211   2.7107 0.000000 0.000000 
1 1 1   -8    0   31 o   33.590   2.5723   11.514   1.7080   11.514   1.7080   11.514   1.7080   33.590   2.5723   33.590   2.5723 0.000000 0.000000 
1 1 1   -8    0   32 o   31.141   2.9493   10.002   1.8063   10.002   1.8063   10.002   1.8063   31.141   2.9493   31.141   2.9493 0.000000 0.000000 
1 1 1   -8    0   33 o   13.367   4.9988   2.4299   1.2411   2.4299   1.2411   2.4299   1.2411   13.367   4.9988   13.367   4.9988 0.000000 0.000000 
1 1 1   -8    0   34 o   14.330   5.4657   2.8293   1.4684   2.8293   1.4684   2.8293   1.4684   14.330   5.4657   14.330   5.4657 0.000000 0.000000 
1 1 1   -8    0   35 o   8.4895   4.8040   1.0015   1.2380   1.0015   1.2380   1.0015   1.2380   8.4895   4.8040   8.4895   4.8040 0.000000 0.000000 
1 1 1   -8    0   36 f   38.848   2.0845   15.299   1.6097   15.299   1.6097   15.299   1.6097   38.848   2.0845   38.848   2.0845 0.000000 0.000000 
1 1 1   -8    0   37 o   32.491   2.2387   10.780   1.4408   10.780   1.4408   10.780   1.4408   32.491   2.2387   32.491   2.2387 0.000000 0.000000 
1 1 1   -8    0   38 o   64.541   2.1279   42.105   2.7402   42.105   2.7402   42.105   2.7402   64.541   2.1279   64.541   2.1279 0.000000 0.000000 
1 1 1   -8    0   39 o   39.759   2.0907   16.076   1.6527   16.076   1.6527   16.076   1.6527   39.759   2.0907   39.759   2.0907 0.000000 0.000000 
1 1 1   -8    0   40 o   31.568   3.4796   10.601   2.1504   10.601   2.1504   10.601   2.1504   31.568   3.4796   31.568   3.4796 0.000000 0.000000 
1 1 1   -8    0   41 o   8.0843   5.0228   0.6666   1.5852   0.6666   1.5852   0.6666   1.5852   8.0843   5.0228   8.0843   5.0228 0.000000 0.000000 
1 1 1   -8    0   42 o   14.248   5.9360   3.0843   1.6804   3.0843   1.6804   3.0843   1.6804   14.248   5.9360   14.248   5.9360 0.000000 0.000000 
1 1 1   -8    0   43 o   19.995   5.8529   5.2531   2.0306   5.2531   2.0306   5.2531   2.0306   19.995   5.8529   19.995   5.8529 0.000000 0.000000 
1 1 1   -8    0   44 o   10.258   6.0381   1.6742   2.0644   1.6742   2.0644   1.6742   2.0644   10.258   6.0381   10.258   6.0381 0.000000 0.000000 
1 1 1   -8    1    1 o  119.112   1.5582  139.283   2.5811  113.160   4.5281  173.912   6.0027  106.365   2.1286  131.859   2.2762 -25.49388 3.116390 
1 1 1   -8    1    2 f  203.884   2.0333  415.485   5.8578  398.404   11.357  433.680   12.098  199.561   2.8455  208.206   2.9052 -8.645691 4.066591 
1 1 1   -8    1    3 o  184.469   1.8409  340.234   4.8005  351.584   9.8273  329.395   9.3850  187.475   2.6210  181.464   2.5859 6.011566 3.681897 
1 1 1   -8    1    4 o   53.069   0.9421   27.948   0.7016   25.000   1.2810   31.519   1.5514   49.998   1.2811   56.139   1.3817 -6.141037 1.884215 
1 1 1   -8    1    5 o  288.877   4.0049  835.043   23.138  835.043   23.138  ?   ?   288.877   4.0049  ?   ?       ?      ? 
1 1 1   -8    1    6 o  502.206   5.1802  2494.12   34.687  2364.93   57.035  2694.64   88.529  486.001   5.8678  518.411   8.5385 -32.40994 10.36032 
1 1 1   -8    1    7 o  389.107   3.4018  1511.92   18.680  1422.54   35.574  1610.75   39.334  377.030   4.7176  401.185   4.9022 -24.15573 6.803505 
1 1 1   -8    1    8 o  193.451   2.2306  383.978   5.8444  445.477   10.663  309.387   12.933  211.044   2.5262  175.859   3.6771 35.18420 4.461285 
1 1 1   -8    1    9 o  284.476   2.6298  809.363   10.572  818.712   21.691  800.474   20.625  286.076   3.7912  282.876   3.6457 3.200317 5.259658 
1 1 1   -8    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    1   14 o  394.866   3.5356  1560.69   19.726  1552.05   40.363  1568.94   38.581  393.789   5.1249  395.943   4.8721 -2.153046 7.071219 
1 1 1   -8    1   15 o  199.545   2.0716  398.058   5.8317  404.954   12.217  391.760   11.158  201.195   3.0362  197.895   2.8190 3.299393 4.143124 
1 1 1   -8    1   16 o  318.990   4.3370  1018.60   27.669  1018.60   27.669  ?   ?   318.990   4.3370  ?   ?       ?      ? 
1 1 1   -8    1   17 o  184.746   1.8297  338.831   4.6976  365.752   10.770  318.007   8.3313  191.196   2.8166  178.295   2.3364 12.90097 3.659475 
1 1 1   -8    1   18 o  259.371   3.4235   0.0000   0.0000  ?   ?   673.419   17.759  ?   ?   259.371   3.4235      ?      ? 
1 1 1   -8    1   19 o  242.055   2.5051  586.744   8.5745  590.441   17.056  583.007   17.243  242.825   3.5119  241.286   3.5732 1.539291 5.010118 
1 1 1   -8    1   20 o  127.839   1.6765  163.611   3.0276  160.856   6.1870  166.250   5.9290  126.782   2.4400  128.896   2.2999 -2.113640 3.353090 
1 1 1   -8    1   21 o  143.036   1.6418  204.463   3.3118  211.197   6.9888  198.399   6.2945  145.267   2.4055  140.804   2.2352 4.462296 3.283683 
1 1 1   -8    1   22 o  259.158   2.4494  672.734   8.9675  676.586   18.463  669.096   17.437  259.867   3.5523  258.449   3.3733 1.418396 4.898818 
1 1 1   -8    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    1   24 o  109.331   1.3348  118.736   2.0442  130.870   4.5558  108.859   3.7079  114.357   1.9919  104.305   1.7774 10.05146 2.669633 
1 1 1   -8    1   25 o  233.006   2.3205  544.028   7.6418  515.174   15.037  573.843   15.538  226.720   3.3163  239.293   3.2467 -12.57281 4.640995 
1 1 1   -8    1   26 o   61.273   1.2012   37.825   1.0256   34.784   2.2057   40.467   1.9169   58.951   1.8708   63.595   1.5071 -4.643894 2.402341 
1 1 1   -8    1   27 o   33.606   2.2635   11.192   1.0363   16.558   2.3931   7.0932   1.8278   40.632   2.9448   26.580   3.4383 14.05204 4.527024 
1 1 1   -8    1   28 o  180.895   1.9403  327.869   4.9455  317.562   9.3389  339.471   10.512  177.906   2.6247  183.885   2.8584 -5.977997 3.880642 
1 1 1   -8    1   29 o   32.731   1.7069   10.830   0.7730   11.462   1.4100   10.064   1.7111   33.810   2.0853   31.652   2.7030 2.157333 3.413843 
1 1 1   -8    1   30 o  181.367   1.9590  330.181   5.0078  344.552   10.638  317.399   9.4618  185.049   2.8745  177.685   2.6625 7.363541 3.918097 
1 1 1   -8    1   31 o   59.133   1.2671   35.067   1.0577   35.162   2.1934   34.978   2.0429   59.204   1.8524   59.061   1.7295 0.1434555 2.534259 
1 1 1   -8    1   32 f   37.640   1.4531   14.449   0.7541   16.312   1.4070   12.297   1.6251   40.320   1.7448   34.961   2.3241 5.358192 2.906164 
1 1 1   -8    1   33 o   72.668   1.1681   52.815   1.1964   57.007   2.5528   49.118   2.2518   75.366   1.6936   69.969   1.6091 5.396461 2.336154 
1 1 1   -8    1   34 o   35.144   1.7434   12.622   0.8494   9.7567   1.6957   15.498   1.7019   31.060   2.7298   39.228   2.1692 -8.167536 3.486737 
1 1 1   -8    1   35 o   23.001   2.2754   5.5299   0.7049   6.9335   1.4285   4.1626   1.3916   26.145   2.7318   19.858   3.6397 6.287382 4.550863 
1 1 1   -8    1   36 o   63.742   1.3680   40.710   1.2163   38.127   2.1811   43.966   2.7494   61.517   1.7728   65.967   2.0839 -4.450146 2.735967 
1 1 1   -8    1   37 o   19.166   2.6137   3.9008   0.6903   3.5174   1.4316   4.2578   1.3332   18.005   4.0706   20.327   3.2795 -2.322289 5.227358 
1 1 1   -8    1   38 o   18.148   3.1337   3.6602   0.7866   3.9629   1.3670   3.2502   1.8524   19.189   3.6938   17.107   5.0631 2.082348 6.267306 
1 1 1   -8    1   39 o   17.363   3.2330   3.3887   0.8100   3.8246   1.5913   2.9368   1.6497   18.522   4.3626   16.203   4.7725 2.318745 6.465953 
1 1 1   -8    1   40 o   13.510   3.3389   1.8265   0.8171   1.0015   1.6865   2.6020   1.5852   11.805   4.7229   15.216   4.7210 -3.410247 6.677796 
1 1 1   -8    1   41 o   44.575   1.7713   20.552   1.1159   21.295   2.2272   19.805   2.2364   45.413   2.4521   43.736   2.5567 1.677505 3.542572 
1 1 1   -8    1   42 o   47.539   1.3914   23.166   0.9322   23.442   1.7879   22.865   1.9476   47.892   1.8666   47.186   2.0638 0.7066956 2.782702 
1 1 1   -8    1   43 o   31.950   2.4430   11.039   1.1001   9.7382   2.1289   12.429   2.2764   29.932   3.5562   33.968   3.3507 -4.036615 4.886089 
1 1 1   -8    1   44 o   36.542   1.7782   13.783   0.8918   12.257   1.5206   15.947   2.1565   34.340   2.2141   38.744   2.7830 -4.404716 3.556339 
1 1 1   -8    2    1 o  480.372   5.1261  2277.42   32.424  2151.91   52.396  2481.19   85.061  463.523   5.6519  497.221   8.5536 -33.69852 10.25223 
1 1 1   -8    2    2 o  365.727   3.3670  1338.94   17.400  1342.64   35.663  1335.42   33.979  366.211   4.8692  365.243   4.6516 0.9679871 6.733968 
1 1 1   -8    2    3 o  275.109   2.5637  756.765   9.9577  741.411   19.160  773.378   20.733  272.210   3.5193  278.007   3.7288 -5.796692 5.127387 
1 1 1   -8    2    4 o  146.180   1.5555  209.894   3.1540  179.764   5.4866  250.635   7.4189  134.064   2.0463  158.296   2.3434 -24.23175 3.111030 
1 1 1   -8    2    5 o  604.976   9.9984   0.0000   0.0000  ?   ?   3674.51  120.975  ?   ?   604.976   9.9984      ?      ? 
1 1 1   -8    2    6 o  139.335   2.0890   0.0000   0.0000  ?   ?   194.172   5.8214  ?   ?   139.335   2.0890      ?      ? 
1 1 1   -8    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    2    8 o  273.029   3.3213  710.965   11.510  621.096   17.550  882.207   33.442  249.173   3.5217  296.884   5.6321 -47.71022 6.642541 
1 1 1   -8    2    9 o  566.397   9.4997  3215.83  107.612  3215.83  107.612  ?   ?   566.397   9.4997  ?   ?       ?      ? 
1 1 1   -8    2   10 o  461.188   5.8318   0.0000   0.0000  ?   ?   2128.85   53.791  ?   ?   461.188   5.8318      ?      ? 
1 1 1   -8    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    2   14 o   98.565   1.3594   93.671   1.8082   78.035   2.9522  118.386   4.6664   88.333   1.6711  108.797   2.1445 -20.46352 2.718721 
1 1 1   -8    2   15 f  309.837   2.8854  956.445   12.555  900.135   23.141  1023.23   27.445  299.925   3.8579  319.750   4.2917 -19.82541 5.770744 
1 1 1   -8    2   16 o  484.980   4.1784  2353.14   28.603  2455.62   59.965  2259.68   54.691  495.037   6.0567  474.923   5.7579 20.11414 8.356799 
1 1 1   -8    2   17 o  349.012   3.1612  1219.83   15.600  1231.76   31.000  1207.74   31.405  350.736   4.4192  347.288   4.5215 3.448059 6.322425 
1 1 1   -8    2   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    2   19 o  103.806   1.5284  107.390   2.2337   93.152   4.2025  123.544   4.7677   96.490   2.1777  111.122   2.1453 -14.63175 3.056879 
1 1 1   -8    2   20 o  204.665   2.2431  419.277   6.4903  409.811   12.740  429.109   13.231  202.313   3.1485  207.018   3.1956 -4.704880 4.486103 
1 1 1   -8    2   21 o  310.105   2.8812  963.537   12.630  940.615   24.708  987.509   25.839  306.341   4.0328  313.869   4.1161 -7.528290 5.762451 
1 1 1   -8    2   22 o  292.443   2.7668  856.057   11.395  836.336   21.501  878.293   24.244  288.897   3.7212  295.990   4.0954 -7.093567 5.533539 
1 1 1   -8    2   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    2   24 o  232.065   2.2930  539.494   7.5237  546.582   15.292  532.629   14.810  233.561   3.2738  230.569   3.2116 2.991882 4.586079 
1 1 1   -8    2   25 o  131.826   1.5004  173.947   2.7970  176.941   5.6095  170.969   5.5787  132.958   2.1095  130.694   2.1343 2.264420 3.000846 
1 1 1   -8    2   26 f   65.120   1.2018   42.329   1.1038   38.096   2.1012   47.014   2.3255   61.698   1.7028   68.541   1.6964 -6.842407 2.403653 
1 1 1   -8    2   27 o   57.906   1.5249   33.647   1.2375   34.434   2.3163   32.744   2.6573   58.642   1.9750   57.170   2.3240 1.471390 3.049828 
1 1 1   -8    2   28 o   57.891   1.1768   33.477   0.9608   35.509   2.0367   31.663   1.8186   59.547   1.7102   56.234   1.6170 3.313057 2.353602 
1 1 1   -8    2   29 o  120.848   1.4422  146.060   2.4528  152.681   5.2685  140.292   4.5896  123.389   2.1349  118.306   1.9397 5.082878 2.884480 
1 1 1   -8    2   30 o  110.680   1.4918  122.606   2.3289  110.420   4.4360  136.074   4.9029  104.904   2.1143  116.456   2.1050 -11.55220 2.983529 
1 1 1   -8    2   31 o  183.679   1.8592  339.530   4.8279  352.776   9.7536  326.547   9.5601  187.237   2.6046  180.121   2.6538 7.116302 3.718407 
1 1 1   -8    2   32 o   88.651   1.2462   78.016   1.5289   72.051   2.6726   85.991   3.5727   84.764   1.5765   92.537   1.9304 -7.773308 2.492384 
1 1 1   -8    2   33 o   40.781   1.6249   16.804   0.9316   18.994   1.8708   14.632   1.8555   43.454   2.1527   38.107   2.4345 5.346184 3.249785 
1 1 1   -8    2   34 o   69.823   1.3764   48.916   1.3284   49.997   3.0505   48.083   2.3531   70.456   2.1648   69.189   1.7005 1.267342 2.752851 
1 1 1   -8    2   35 o   41.739   1.3600   17.402   0.7913   13.289   1.4438   22.389   1.7510   36.317   1.9878   47.160   1.8565 -10.84366 2.719931 
1 1 1   -8    2   36 o   46.669   1.6626   22.053   1.0967   21.258   2.1350   22.893   2.2548   45.810   2.3303   47.528   2.3721 -1.717293 3.325259 
1 1 1   -8    2   37 o   70.229   1.3378   49.823   1.3286   50.479   2.6634   49.170   2.6511   70.693   1.8838   69.765   1.9001 0.9284134 2.675604 
1 1 1   -8    2   38 o   39.740   1.5739   16.103   0.8801   18.008   1.7664   14.211   1.7541   42.127   2.0965   37.354   2.3480 4.772705 3.147767 
1 1 1   -8    2   39 o   43.972   1.4850   19.693   0.9224   18.558   1.8401   20.834   1.8493   42.680   2.1557   45.264   2.0428 -2.584511 2.969923 
1 1 1   -8    2   40 o   60.257   1.3760   36.935   1.1715   38.707   2.4207   35.273   2.2702   61.647   1.9634   58.868   1.9282 2.779503 2.751902 
1 1 1   -8    2   41 o   27.009   2.8818   8.2817   1.0131   10.522   1.9354   5.8214   2.1258   31.641   3.0583   22.376   4.8852 9.265095 5.763524 
1 1 1   -8    2   42 o   13.329   3.0200   1.8139   0.7307   0.3717   1.5237   3.1427   1.4039   10.152   4.3089   16.506   4.2327 -6.354887 6.040059 
1 1 1   -8    2   43 o   17.744   3.5572   3.8057   0.9248   3.4929   1.6835   4.1871   2.0521   17.085   4.7549   18.402   5.2919 -1.316685 7.114315 
1 1 1   -8    2   44 o   45.981   1.6129   21.998   1.0448   25.058   2.1842   19.191   2.0029   49.088   2.2247   42.875   2.3358 6.213978 3.225765 
1 1 1   -8    3    1 f  127.672   1.4698  162.567   2.6388  155.680   4.9121  170.560   5.7016  124.760   1.9686  130.584   2.1831 -5.823822 2.939649 
1 1 1   -8    3    2 o  412.389   4.4532  1721.95   25.204  1844.91   45.364  1568.24   56.715  429.244   5.2842  395.535   7.1694 33.70898 8.906378 
1 1 1   -8    3    3 f  255.278   2.3847  649.798   8.5574  686.573   18.555  618.319   15.882  261.952   3.5417  248.603   3.1943 13.34830 4.769363 
1 1 1   -8    3    4 o  361.008   3.2637  1303.99   16.648  1287.12   32.376  1321.86   34.268  358.611   4.5141  363.404   4.7149 -4.792511 6.527386 
1 1 1   -8    3    5 o  331.312   3.7894  1089.43   16.878  1150.54   42.043  1048.44   28.198  338.945   6.2021  323.679   4.3558 15.26648 7.578864 
1 1 1   -8    3    6 o  582.678   9.7668  3406.39  113.817  3406.39  113.817  ?   ?   582.678   9.7668  ?   ?       ?      ? 
1 1 1   -8    3    7 o  590.264   9.8364  3494.64  116.121  3494.64  116.121  ?   ?   590.264   9.8364  ?   ?       ?      ? 
1 1 1   -8    3    8 o  484.945   4.9319  2353.34   47.834  2353.34   47.834  ?   ?   484.945   4.9319  ?   ?       ?      ? 
1 1 1   -8    3    9 o  122.043   1.4075  148.611   2.4186  142.753   4.5373  155.299   5.1794  119.473   1.8989  124.612   2.0782 -5.138321 2.815093 
1 1 1   -8    3   10 o  469.879   3.9906  2203.17   26.434  2360.60   56.297  2063.82   49.831  485.645   5.7962  454.113   5.4866 31.53223 7.981128 
1 1 1   -8    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    3   12 o  208.372   2.0754  433.777   6.1086  414.284   11.778  454.782   12.690  203.516   2.8936  213.229   2.9758 -9.713943 4.150709 
1 1 1   -8    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    3   14 o  310.372   2.8208  961.314   12.316  1005.86   26.527  922.705   22.991  317.058   4.1833  303.686   3.7853 13.37192 5.641645 
1 1 1   -8    3   15 o   73.452   1.0618   53.576   1.0948   48.393   2.0029   59.824   2.4146   69.562   1.4397   77.342   1.5610 -7.779823 2.123527 
1 1 1   -8    3   16 o  148.306   1.5156  217.496   3.1426  190.111   5.6310  252.082   7.1117  137.864   2.0422  158.748   2.2399 -20.88406 3.031152 
1 1 1   -8    3   17 o   87.233   1.4227   0.0000   0.0000  ?   ?    76.106   2.4822  ?   ?    87.233   1.4227      ?      ? 
1 1 1   -8    3   18 o  292.860   2.6932  857.758   11.120  881.411   23.482  836.480   21.123  296.676   3.9576  289.045   3.6539 7.630402 5.386437 
1 1 1   -8    3   19 o  238.509   3.3984  569.601   16.211  569.601   16.211  ?   ?   238.509   3.3984  ?   ?       ?      ? 
1 1 1   -8    3   20 o  170.588   1.9283  289.002   4.5964  317.003   10.353  266.643   8.2667  177.951   2.9088  163.226   2.5323 14.72456 3.856674 
1 1 1   -8    3   21 o   62.124   1.1559   38.492   1.0093   40.397   2.1873   36.861   1.8739   63.545   1.7210   60.703   1.5435 2.842159 2.311798 
1 1 1   -8    3   22 o  366.646   4.5003  1346.52   23.238  1477.30   50.000  1232.96   43.417  383.151   6.5248  350.140   6.1999 33.01074 9.000651 
1 1 1   -8    3   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    3   24 o   73.023   1.2305   53.288   1.2666   60.282   2.6419   46.848   2.4330   77.621   1.7018   68.426   1.7779 9.195007 2.461091 
1 1 1   -8    3   25 o  245.816   2.2839  599.643   7.8573  682.386   17.664  533.348   14.153  260.914   3.3850  230.718   3.0671 30.19672 4.567873 
1 1 1   -8    3   26 o  130.782   1.4830  170.816   2.7357  182.151   5.7907  160.665   5.1855  134.881   2.1466  126.684   2.0466 8.197388 2.965920 
1 1 1   -8    3   27 o  119.372   1.4344  142.689   2.4213  140.105   4.7985  145.321   4.8875  118.281   2.0284  120.463   2.0287 -2.181732 2.868782 
1 1 1   -8    3   28 o   95.720   1.3091   91.964   1.7655  102.399   3.5666   81.737   3.4959  101.115   1.7636   90.325   1.9352 10.78985 2.618274 
1 1 1   -8    3   29 o   87.119   1.3050   75.937   1.6045   79.460   3.3700   72.736   3.0628   89.039   1.8924   85.198   1.7975 3.841454 2.609991 
1 1 1   -8    3   30 o   94.381   1.3201   89.177   1.7591   82.102   3.3853   96.829   3.6618   90.490   1.8706   98.272   1.8631 -7.782310 2.640113 
1 1 1   -8    3   31 o   83.442   1.3971   70.140   1.6388   75.175   3.1764   64.773   3.3853   86.568   1.8347   80.316   2.1075 6.252083 2.794209 
1 1 1   -8    3   32 o   97.236   1.3079   94.847   1.7973   90.882   3.4990   99.035   3.6956   95.150   1.8387   99.322   1.8604 -4.171814 2.615707 
1 1 1   -8    3   33 o   92.996   1.4858   86.941   1.9477   98.113   4.0335   76.508   3.7663   98.786   2.0416   87.206   2.1594 11.58000 2.971698 
1 1 1   -8    3   34 o   54.829   1.3033   30.195   1.0096   31.233   2.0890   29.224   1.9538   55.736   1.8740   53.923   1.8117 1.812904 2.606516 
1 1 1   -8    3   35 o   40.621   1.4215   16.905   0.7959   19.495   1.5022   13.987   1.6927   44.029   1.7059   37.212   2.2743 6.816307 2.843032 
1 1 1   -8    3   36 o   46.470   1.5213   21.642   0.9797   23.516   2.2702   20.220   1.7234   48.172   2.3563   44.767   1.9248 3.405098 3.042593 
1 1 1   -8    3   37 o   29.679   1.8862   8.7340   0.7552   7.5940   1.2411   10.506   1.9292   27.357   2.2683   32.001   3.0143 -4.644114 3.772413 
1 1 1   -8    3   38 o   8.7058   2.7979  -0.7659   0.7450  -1.3640   1.7572  -0.3256   1.2933   8.8362   4.1097   8.5754   3.7979 0.2608461 5.595847 
1 1 1   -8    3   39 f   58.202   1.3401   34.389   1.1016   33.669   2.2518   35.079   2.1565   57.578   1.9554   58.826   1.8330 -1.248123 2.680207 
1 1 1   -8    3   40 o   15.872   3.5608   2.6036   0.9895   0.7526   1.8801   4.6602   2.0890   11.782   4.8807   19.962   5.1862 -8.180614 7.121687 
1 1 1   -8    3   41 o   28.483   2.1900   8.6764   0.8577   10.107   1.6282   7.0840   1.8125   31.213   2.6081   25.754   3.5189 5.459303 4.380035 
1 1 1   -8    3   42 o   16.983   3.7085   3.4731   0.9742   3.8154   2.1105   3.1795   1.8094   17.641   5.4420   16.324   5.0396 1.317104 7.417084 
1 1 1   -8    3   43 o   12.785   3.2613   1.3630   0.8448  -0.2611   1.6067   3.1642   1.7818   9.3777   4.1868   16.192   5.0014 -6.814347 6.522543 
1 1 1   -8    3   44 o   36.762   2.0464   14.329   1.0341   13.670   1.8002   15.219   2.4299   36.076   2.4950   37.449   3.2444 -1.372795 4.092788 
1 1 1   -8    4    1 o  122.701   1.4060  149.660   2.3962  158.942   5.4804  142.449   4.2578  126.059   2.1738  119.343   1.7838 6.715553 2.812001 
1 1 1   -8    4    2 o  359.844   3.2165  1291.53   16.286  1219.82   30.336  1374.64   35.162  349.113   4.3447  370.575   4.7443 -21.46228 6.433084 
1 1 1   -8    4    3 o  455.368   3.8891  2074.02   25.001  2012.05   47.954  2141.51   52.233  448.285   5.3486  462.450   5.6474 -14.16531 7.778240 
1 1 1   -8    4    4 o  375.693   3.3408  1413.05   17.744  1372.62   35.531  1453.37   35.445  370.319   4.7973  381.067   4.6507 -10.74811 6.681580 
1 1 1   -8    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    4    6 o  164.868   1.7309  271.799   4.0270  270.032   7.7414  273.715   8.3927  164.311   2.3557  165.426   2.5367 -1.114395 3.461831 
1 1 1   -8    4    7 o  530.737   6.3483  2822.20   47.552  2863.47   99.170  2784.18   91.358  534.419   9.2783  527.055   8.6668 7.363525 12.69652 
1 1 1   -8    4    8 o  649.758   10.789  4235.52  140.206  4235.52  140.206  ?   ?   649.758   10.789  ?   ?       ?      ? 
1 1 1   -8    4    9 o  615.928   9.9951   0.0000   0.0000  ?   ?   3803.69  123.126  ?   ?   615.928   9.9951      ?      ? 
1 1 1   -8    4   10 o  303.774   2.7145  913.639   11.460  1012.39   26.428  838.032   20.235  318.107   4.1540  289.441   3.4956 28.66641 5.429074 
1 1 1   -8    4   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    4   12 o  139.119   1.7567  193.352   3.4511  186.556   6.6324  200.724   7.1946  136.574   2.4281  141.664   2.5393 -5.090073 3.513409 
1 1 1   -8    4   13 o  237.976   3.1212  566.674   10.501  565.097   21.274  568.212   20.739  237.647   4.4759  238.305   4.3514 -0.6580200 6.242438 
1 1 1   -8    4   14 o  392.105   3.5223  1539.53   19.519  1587.99   38.784  1490.43   39.297  398.327   4.8684  385.883   5.0918 12.44443 7.044686 
1 1 1   -8    4   15 o  289.327   2.6454  833.512   10.736  894.003   23.630  783.141   19.676  298.889   3.9529  279.765   3.5165 19.12390 5.290726 
1 1 1   -8    4   16 o  283.982   3.9506   0.0000   0.0000  ?   ?   807.186   22.438  ?   ?   283.982   3.9506      ?      ? 
1 1 1   -8    4   17 o  420.827   3.6214  1774.12   21.551  1785.67   43.503  1762.78   42.707  422.179   5.1521  419.474   5.0905 2.705292 7.242797 
1 1 1   -8    4   18 o  350.640   4.5965  1231.92   32.234  1231.92   32.234  ?   ?   350.640   4.5965  ?   ?       ?      ? 
1 1 1   -8    4   19 o  217.365   2.2263  473.836   6.8238  449.959   13.975  496.622   13.336  211.992   3.2960  222.738   2.9936 -10.74527 4.452524 
1 1 1   -8    4   20 o  225.243   2.3448  507.976   7.4676  492.859   14.746  523.487   15.130  221.848   3.3234  228.638   3.3086 -6.790680 4.689537 
1 1 1   -8    4   21 o  186.283   1.9259  347.440   5.0726  354.450   10.119  340.393   10.171  188.170   2.6888  184.396   2.7580 3.774155 3.851826 
1 1 1   -8    4   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    4   23 o  108.517   1.7834  117.628   2.7164   96.636   5.1333  141.220   5.7692   98.252   2.6123  118.782   2.4285 -20.53008 3.566761 
1 1 1   -8    4   24 o   61.573   1.0604   37.923   0.9225   37.712   1.7971   38.145   1.8954   61.398   1.4635   61.748   1.5348 -0.3503723 2.120725 
1 1 1   -8    4   25 o  169.897   1.8484  289.001   4.4398  293.661   9.0470  284.510   8.7183  171.239   2.6416  168.555   2.5862 2.684143 3.696846 
1 1 1   -8    4   26 o   48.076   1.3080   23.220   0.8847   20.693   1.7818   25.713   1.7572   45.466   1.9594   50.687   1.7334 -5.221088 2.616099 
1 1 1   -8    4   27 f   56.251   2.5477   0.0000   0.0000  ?   ?    31.715   2.8662  ?   ?    56.251   2.5477      ?      ? 
1 1 1   -8    4   28 o  132.935   1.5832  176.995   2.9732  165.160   5.7692  189.579   6.1348  128.353   2.2474  137.517   2.2305 -9.164291 3.166409 
1 1 1   -8    4   29 o   55.373   1.1863   30.756   0.9256   31.565   1.7818   29.881   1.9261   56.137   1.5870   54.609   1.7636 1.527973 2.372503 
1 1 1   -8    4   30 o   98.644   1.3592   97.343   1.8828  101.087   4.0888   94.148   3.4898  100.381   2.0367   96.908   1.8006 3.472908 2.718460 
1 1 1   -8    4   31 o  100.541   1.9723   0.0000   0.0000  ?   ?   101.456   3.9659  ?   ?   100.541   1.9723      ?      ? 
1 1 1   -8    4   32 o   39.485   1.5120   15.283   0.8189   10.460   1.4131   21.931   1.9476   32.254   2.1906   46.715   2.0846 -14.46096 3.023948 
1 1 1   -8    4   33 f   67.896   1.3094   46.177   1.2540   49.846   2.6573   42.897   2.3747   70.437   1.8863   65.354   1.8168 5.082848 2.618899 
1 1 1   -8    4   34 o   47.006   1.5115   22.401   0.9890   23.882   1.8401   20.681   2.1381   48.733   1.8880   45.279   2.3610 3.454197 3.023057 
1 1 1   -8    4   35 o   78.632   1.3803   62.300   1.5340   62.620   3.0136   61.968   3.1242   78.850   1.9110   78.414   1.9921 0.4353409 2.760514 
1 1 1   -8    4   36 o   49.617   1.3680   24.758   0.9549   21.123   1.8002   28.864   2.0337   45.744   1.9677   53.490   1.9010 -7.746086 2.735961 
1 1 1   -8    4   37 o   25.250   2.3295   6.5422   0.8270   6.0426   1.5299   7.1301   1.8002   24.237   3.1560   26.263   3.4273 -2.025373 4.659022 
1 1 1   -8    4   38 o   75.025   1.3734   56.997   1.4555   61.335   2.9737   52.838   2.8508   77.836   1.9102   72.214   1.9739 5.622375 2.746848 
1 1 1   -8    4   39 o   22.674   2.4772   5.4024   0.7941   5.2685   1.5913   5.5357   1.5852   22.377   3.5556   22.971   3.4503 -0.5937939 4.954493 
1 1 1   -8    4   40 o   75.734   1.5567   58.828   1.6617   63.169   3.2840   54.381   3.3638   78.657   2.0875   72.812   2.3099 5.844772 3.113456 
1 1 1   -8    4   41 o   23.452   2.6182   5.9176   0.8645   5.8798   1.6404   5.9597   1.8278   23.464   3.4957   23.441   3.8988 0.2251434E-01 5.236495 
1 1 1   -8    4   42 o   20.509   2.7674   4.7765   0.7832   7.6493   1.6988   2.3194   1.4531   26.798   3.1697   14.221   4.5372 12.57658 5.534710 
1 1 1   -8    4   43 o   12.763   3.5716   1.4976   0.9425   1.1981   1.7050   1.8678   2.1074   11.901   4.7536   13.626   5.3319 -1.724533 7.143240 
1 1 1   -8    4   44 o   43.580   1.6862   19.892   1.0375   20.914   2.0582   18.853   2.0920   44.779   2.2982   42.382   2.4681 2.397709 3.372423 
1 1 1   -8    5    1 o  431.441   3.7575  1843.32   22.608  1657.17   40.222  2082.26   51.628  406.873   4.9428  456.008   5.6609 -49.13525 7.515079 
1 1 1   -8    5    2 o  436.219   5.2715  1892.05   32.219  2110.68   71.836  1714.24   58.420  458.834   7.8281  413.603   7.0623 45.23080 10.54301 
1 1 1   -8    5    3 o  347.061   3.1472  1204.36   15.408  1232.01   32.360  1179.23   29.411  350.850   4.6117  343.273   4.2840 7.577087 6.294462 
1 1 1   -8    5    4 o  273.199   2.5231  745.132   9.6858  722.982   18.020  770.872   20.942  268.826   3.3517  277.571   3.7723 -8.744934 5.046201 
1 1 1   -8    5    5 o  263.959   2.9033  650.400   8.6960  827.224   30.004  578.236   12.245  287.479   5.2185  240.438   2.5464 47.04062 5.806626 
1 1 1   -8    5    6 o  204.530   2.6603  415.863   6.4524  426.366   19.667  410.735   9.6031  206.412   4.7640  202.648   2.3694 3.763702 5.320695 
1 1 1   -8    5    7 o  558.943   9.2252  3131.93  103.127  3131.93  103.127  ?   ?   558.943   9.2252  ?   ?       ?      ? 
1 1 1   -8    5    8 o  692.440   7.9945  4803.07  110.715  4803.07  110.715  ?   ?   692.440   7.9945  ?   ?       ?      ? 
1 1 1   -8    5    9 o  566.548   6.6993  3213.55   75.909  3213.55   75.909  ?   ?   566.548   6.6993  ?   ?       ?      ? 
1 1 1   -8    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    5   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    5   13 o  363.581   3.2375  1322.56   16.639  1312.34   32.603  1333.22   33.979  362.150   4.5013  365.012   4.6546 -2.862244 6.475096 
1 1 1   -8    5   14 o  513.609   4.4547  2633.20   32.248  2451.95   60.669  2838.85   68.837  494.824   6.1304  532.393   6.4649 -37.56949 8.909326 
1 1 1   -8    5   15 o  191.921   2.6571  368.465   10.199  368.465   10.199  ?   ?   191.921   2.6571  ?   ?       ?      ? 
1 1 1   -8    5   16 o  355.927   4.6927   0.0000   0.0000  ?   ?   1268.50   33.405  ?   ?   355.927   4.6927      ?      ? 
1 1 1   -8    5   17 o  259.501   2.4616  674.308   9.0248  660.787   18.386  687.344   17.725  256.938   3.5779  262.063   3.3819 -5.125427 4.923264 
1 1 1   -8    5   18 o  202.432   2.1123  409.050   6.0295  365.316   11.465  457.565   12.718  191.048   3.0005  213.815   2.9741 -22.76691 4.224689 
1 1 1   -8    5   19 o  214.037   2.1146  458.695   6.3982  442.964   12.773  474.482   12.819  210.356   3.0361  217.718   2.9440 -7.362137 4.229125 
1 1 1   -8    5   20 o  181.933   1.9289  332.024   4.9480  304.994   9.9563  358.729   9.8365  174.548   2.8520  189.318   2.5979 -14.77000 3.857859 
1 1 1   -8    5   21 o  350.548   3.2387  1233.11   16.047  1271.16   31.933  1194.68   32.256  356.008   4.4849  345.088   4.6736 10.91995 6.477422 
1 1 1   -8    5   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    5   23 f  319.168   2.9213  1018.46   13.139  1084.25   28.060  960.531   24.708  328.803   4.2669  309.532   3.9912 19.27121 5.842635 
1 1 1   -8    5   24 o  168.621   1.7588  284.674   4.1918  285.226   8.2299  284.101   8.5432  168.792   2.4379  168.451   2.5358 0.3407440 3.517620 
1 1 1   -8    5   25 o  139.275   1.5129  193.061   2.9611  176.956   5.4559  212.177   6.4758  132.964   2.0516  145.585   2.2241 -12.62056 3.025823 
1 1 1   -8    5   26 o   99.837   1.3035   99.035   1.8235   90.559   3.3116  109.422   4.0581   95.123   1.7407  104.550   1.9407 -9.427422 2.607017 
1 1 1   -8    5   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    5   28 o  143.108   1.7041  204.827   3.4384  192.264   6.4911  218.978   7.3114  138.467   2.3439  147.750   2.4742 -9.283401 3.408201 
1 1 1   -8    5   29 o   58.439   1.2107   34.235   0.9997   35.061   1.9722   33.386   2.0275   59.157   1.6669   57.721   1.7563 1.435623 2.421415 
1 1 1   -8    5   30 o   64.762   1.1884   42.073   1.0855   41.066   2.2456   43.014   2.1012   64.005   1.7543   65.518   1.6036 -1.513298 2.376722 
1 1 1   -8    5   31 o   73.729   1.2298   54.530   1.2791   54.844   2.4637   54.190   2.6604   73.959   1.6656   73.499   1.8098 0.4601135 2.459601 
1 1 1   -8    5   32 o   49.956   1.3555   25.090   0.9560   26.241   1.8862   23.906   1.9384   51.127   1.8446   48.784   1.9867 2.342499 2.711051 
1 1 1   -8    5   33 o   59.581   1.2645   35.710   1.0600   40.916   2.1719   30.748   2.0705   63.842   1.7010   55.321   1.8714 8.521038 2.528925 
1 1 1   -8    5   34 o   98.806   1.5671   98.457   2.1652   99.176   3.9967   97.607   4.7247   99.267   2.0131   98.345   2.4021 0.9224854 3.134129 
1 1 1   -8    5   35 f   38.427   1.6159   15.050   0.8659   16.684   1.6527   13.253   1.8186   40.678   2.0315   36.176   2.5136 4.502388 3.231873 
1 1 1   -8    5   36 o   39.360   1.5918   15.666   0.8849   14.905   1.7019   16.490   1.8432   38.373   2.2176   40.347   2.2842 -1.973980 3.183581 
1 1 1   -8    5   37 o   32.365   1.7229   10.641   0.7876   10.009   1.5176   11.323   1.6374   31.371   2.4188   33.360   2.4541 -1.988794 3.445745 
1 1 1   -8    5   38 o   53.023   1.4794   28.582   1.1038   32.609   2.2579   24.730   2.1596   56.720   1.9904   49.325   2.1892 7.395355 2.958743 
1 1 1   -8    5   39 o   37.470   1.8889   14.501   0.9792   19.105   2.0890   10.439   1.8432   43.185   2.4186   31.755   2.9022 11.42945 3.777899 
1 1 1   -8    5   40 f   29.201   2.0313   8.8081   0.8339   7.6370   1.5421   10.187   1.8155   27.112   2.8440   31.289   2.9012 -4.176773 4.062684 
1 1 1   -8    5   41 o   16.821   3.0214   2.9539   0.9337  -0.2181   1.9845   5.7723   1.7633   10.548   4.6840   23.094   3.8177 -12.54562 6.042718 
1 1 1   -8    5   42 o   37.356   1.8834   14.308   0.9760   18.665   2.2825   11.053   1.7050   42.196   2.7047   32.516   2.6217 9.679802 3.766791 
1 1 1   -8    5   43 f   27.182   2.8948   8.6447   0.9919   10.267   1.7541   6.5341   2.2825   31.165   2.8142   23.199   5.0596 7.966137 5.789630 
1 1 1   -8    5   44 o   22.301   3.2298   5.9433   0.9819   6.2915   2.0552   5.6248   1.8801   22.872   4.6544   21.729   4.4792 1.142923 6.459587 
1 1 1   -8    6    1 o  157.856   1.6349  249.198   3.6480  251.486   7.4465  247.001   7.1516  158.566   2.3481  157.147   2.2755 1.419296 3.269742 
1 1 1   -8    6    2 o  513.800   9.0040  2648.20   92.525  2648.20   92.525  ?   ?   513.800   9.0040  ?   ?       ?      ? 
1 1 1   -8    6    3 o  208.379   2.0947  433.658   6.1630  458.044   12.887  411.307   11.812  213.983   3.0112  202.775   2.9125 11.20856 4.189318 
1 1 1   -8    6    4 o  511.038   4.3485  2612.59   31.398  2724.22   64.957  2508.16   60.773  521.585   6.2269  500.490   6.0714 21.09460 8.696909 
1 1 1   -8    6    5 o  166.644   2.3155  280.302   5.0897  266.078   12.733  289.772   8.4787  163.078   3.9041  170.210   2.4907 -7.131424 4.630908 
1 1 1   -8    6    6 o  383.953   4.3830  1473.80   22.320  1486.17   56.368  1465.69   36.953  385.198   7.3168  382.709   4.8278 2.488708 8.766024 
1 1 1   -8    6    7 o  328.996   3.5901  1086.00   16.073  1101.15   27.851  1065.33   38.010  331.753   4.1975  326.239   5.8255 5.514221 7.180178 
1 1 1   -8    6    8 o  406.365   4.0302  1641.87   21.224  1607.91   34.010  1698.23   56.454  400.892   4.2418  411.838   6.8539 -10.94598 8.060342 
1 1 1   -8    6    9 o  420.958   4.0231  1789.68   22.774  1865.27   39.088  1684.16   54.568  431.771   4.5265  410.146   6.6523 21.62506 8.046216 
1 1 1   -8    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    6   13 o  453.922   5.7948   0.0000   0.0000  ?   ?   2062.65   52.608  ?   ?   453.922   5.7948      ?      ? 
1 1 1   -8    6   14 o  598.811   6.0973  3600.97   49.716  3567.08  117.750  3625.73   86.047  596.094   9.8768  601.528   7.1523 -5.433533 12.19453 
1 1 1   -8    6   15 o  324.483   2.8588  1051.44   13.091  985.484   24.932  1124.37   27.565  313.796   3.9727  335.170   4.1121 -21.37341 5.717665 
1 1 1   -8    6   16 o  305.394   2.6859  933.056   11.593  953.769   23.814  913.409   22.588  308.690   3.8573  302.097   3.7386 6.593536 5.371758 
1 1 1   -8    6   17 o  510.252   4.2959  2606.53   30.906  2709.09   65.397  2514.63   58.601  519.700   6.2918  500.803   5.8507 18.89731 8.591715 
1 1 1   -8    6   18 o  139.222   1.6731  193.432   3.2563  199.655   7.2100  188.307   5.9382  141.252   2.5522  137.192   2.1642 4.060104 3.346222 
1 1 1   -8    6   19 o  286.627   3.9023  823.010   22.370  823.010   22.370  ?   ?   286.627   3.9023  ?   ?       ?      ? 
1 1 1   -8    6   20 o  224.253   2.2565  503.208   7.1372  512.117   14.982  495.102   13.630  226.135   3.3127  222.370   3.0648 3.765213 4.512954 
1 1 1   -8    6   21 o  176.029   1.8066  310.486   4.4656  305.397   9.5355  314.969   8.3988  174.659   2.7297  177.400   2.3672 -2.740524 3.613195 
1 1 1   -8    6   22 o  465.749   7.6126  2187.05   70.911  2187.05   70.911  ?   ?   465.749   7.6126  ?   ?       ?      ? 
1 1 1   -8    6   23 o  207.698   2.1272  430.234   6.2243  384.215   11.689  482.651   13.314  195.870   2.9839  219.526   3.0324 -23.65648 4.254308 
1 1 1   -8    6   24 o  262.161   2.3577  686.439   8.7125  743.178   18.589  636.386   16.398  272.310   3.4131  252.013   3.2535 20.29787 4.715357 
1 1 1   -8    6   25 o   54.116   1.1449   29.369   0.8682   35.306   1.8033   23.857   1.6742   59.404   1.5178   48.828   1.7144 10.57622 2.289759 
1 1 1   -8    6   26 o   64.541   1.1376   41.480   1.0284   33.282   1.9108   51.035   2.2272   57.668   1.6567   71.414   1.5594 -13.74610 2.275139 
1 1 1   -8    6   27 o  185.192   3.6718   0.0000   0.0000  ?   ?   344.792   13.600  ?   ?   185.192   3.6718      ?      ? 
1 1 1   -8    6   28 o   60.080   1.2570   35.813   1.0569   32.010   1.9046   40.553   2.3747   56.536   1.6844   63.624   1.8662 -7.088219 2.513937 
1 1 1   -8    6   29 o  110.224   1.4906  121.655   2.3179  116.681   4.4114  127.162   4.8845  107.864   2.0449  112.584   2.1693 -4.720383 2.981149 
1 1 1   -8    6   30 o   89.665   1.3086   79.998   1.6429   88.517   3.6710   73.098   2.9737   93.937   1.9540   85.392   1.7412 8.545189 2.617216 
1 1 1   -8    6   31 o   96.350   1.3516   93.163   1.8416   92.120   3.6680   94.215   3.6987   95.808   1.9142   96.892   1.9087 -1.084366 2.703198 
1 1 1   -8    6   32 o   50.165   1.2226   25.267   0.8653   25.673   1.6742   24.834   1.7910   50.589   1.6547   49.742   1.8003 0.8474045 2.445230 
1 1 1   -8    6   33 o   19.872   3.0507   4.1968   0.8320   4.0950   1.6005   4.3069   1.7326   19.638   4.1977   20.107   4.4280 -0.4689846 6.101481 
1 1 1   -8    6   34 o   15.564   3.2401   2.5461   0.7591   2.7464   1.6005   2.3654   1.4438   16.107   4.6871   15.022   4.4749 1.084974 6.480275 
1 1 1   -8    6   35 o   87.603   1.3335   77.349   1.6494   78.852   3.2195   75.771   3.3823   88.498   1.8189   86.708   1.9504 1.790123 2.666922 
1 1 1   -8    6   36 o   20.927   2.9139   4.6431   0.8426   6.5649   1.8401   3.0198   1.5544   25.195   3.6518   16.659   4.5417 8.535465 5.827755 
1 1 1   -8    6   37 o   69.123   1.3248   48.081   1.2878   51.539   2.7924   45.121   2.3900   71.389   1.9558   66.858   1.7874 4.530647 2.649511 
1 1 1   -8    6   38 o   57.981   1.5038   33.991   1.2279   37.546   2.6450   30.910   2.2917   60.777   2.1760   55.185   2.0764 5.591499 3.007697 
1 1 1   -8    6   39 o   35.641   2.0739   13.320   1.0120   14.426   1.8278   11.947   2.2671   37.514   2.4362   33.769   3.3568 3.744743 4.147716 
1 1 1   -8    6   40 f   23.167   2.7927   5.8822   0.8710   6.2515   1.5944   5.4374   1.9200   24.388   3.2688   21.945   4.5290 2.442200 5.585443 
1 1 1   -8    6   41 o   12.521   3.3912   1.1713   0.9136  -0.2089   1.9722   2.3624   1.7019   10.519   4.6704   14.523   4.9182 -4.003526 6.782428 
1 1 1   -8    6   42 o   56.956   1.5017   33.426   1.2094   34.078   2.4515   32.791   2.3869   57.498   2.1318   56.414   2.1156 1.083557 3.003354 
1 1 1   -8    6   43 f   21.500   3.4296   5.4714   1.0037   6.9734   2.3409   4.3438   1.7572   23.957   5.0441   19.043   4.6480 4.913633 6.859122 
1 1 1   -8    6   44 o   27.193   3.6948   9.1877   1.1416   9.3358   1.6988   8.8842   3.4806   29.554   2.8741   24.832   6.8078 4.722342 7.389641 
1 1 1   -8    7    1 o  194.650   1.9598  377.933   5.3775  356.118   10.138  402.576   11.452  188.686   2.6864  200.613   2.8543 -11.92709 3.919673 
1 1 1   -8    7    2 o  427.241   5.2315  1827.54   31.587  1901.55   65.062  1757.71   61.394  435.634   7.4675  418.849   7.3289 16.78476 10.46308 
1 1 1   -8    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    7    4 o  321.539   3.4636  1048.21   13.941  986.916   38.108  1083.56   21.983  313.963   6.0689  329.115   3.3397 -15.15228 6.927142 
1 1 1   -8    7    5 o  760.515   12.203   0.0000   0.0000  ?   ?   5810.29  185.610  ?   ?   760.515   12.203      ?      ? 
1 1 1   -8    7    6 o  804.914   13.186  6511.25  212.275  6511.25  212.275  ?   ?   804.914   13.186  ?   ?       ?      ? 
1 1 1   -8    7    7 o  530.329   5.3653  2830.15   39.281  2926.17   70.579  2709.63   88.581  540.628   6.5275  520.029   8.5169 20.59924 10.73063 
1 1 1   -8    7    8 f  466.864   4.6087  2180.84   43.033  2180.84   43.033  ?   ?   466.864   4.6087  ?   ?       ?      ? 
1 1 1   -8    7    9 o  114.300   1.6010  131.519   2.5639  146.184   4.9889  116.014   5.2746  120.900   2.0632  107.701   2.4487 13.19857 3.202072 
1 1 1   -8    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    7   11 o  115.629   1.6904  133.797   2.7587  121.869   5.4282  146.123   5.6095  110.385   2.4588  120.872   2.3204 -10.48704 3.380810 
1 1 1   -8    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    7   13 o  281.782   2.6258  793.953   10.458  758.528   20.444  831.055   21.412  275.350   3.7124  288.213   3.7146 -12.86325 5.251661 
1 1 1   -8    7   14 o  209.322   1.9743  437.088   5.8282  468.947   12.368  408.695   11.022  216.514   2.8561  202.130   2.7265 14.38390 3.948616 
1 1 1   -8    7   15 o  253.399   2.2647  642.030   8.1100  621.862   15.759  663.413   16.709  249.304   3.1607  257.494   3.2445 -8.190613 4.529499 
1 1 1   -8    7   16 o  126.153   1.4159  159.249   2.5244  152.012   5.0350  166.527   5.0627  123.276   2.0422  129.029   1.9618 -5.752831 2.831812 
1 1 1   -8    7   17 o  369.607   3.4071  1362.48   17.713  1265.01   32.858  1476.48   38.431  355.358   4.6232  383.855   5.0059 -28.49689 6.814186 
1 1 1   -8    7   18 o   60.266   1.1427   36.421   0.9670   30.483   1.8831   42.688   1.9876   55.203   1.7056   65.328   1.5212 -10.12512 2.285460 
1 1 1   -8    7   19 f  280.572   3.7938  788.560   21.289  788.560   21.289  ?   ?   280.572   3.7938  ?   ?       ?      ? 
1 1 1   -8    7   20 o  108.638   1.3620  116.994   2.0702   93.871   3.7755  145.066   4.5834   96.862   1.9489  120.414   1.9032 -23.55160 2.724036 
1 1 1   -8    7   21 o  265.703   3.6125  707.370   19.197  707.370   19.197  ?   ?   265.703   3.6125  ?   ?       ?      ? 
1 1 1   -8    7   22 o  151.216   1.6964  228.868   3.6273  224.646   7.2561  233.088   7.2530  149.820   2.4216  152.611   2.3763 -2.791382 3.392765 
1 1 1   -8    7   23 o  382.901   3.3587  1470.31   18.161  1424.40   34.935  1520.02   37.822  376.717   4.6367  389.085   4.8604 -12.36783 6.717371 
1 1 1   -8    7   24 o  279.686   3.8130   0.0000   0.0000  ?   ?   784.444   21.329  ?   ?   279.686   3.8130      ?      ? 
1 1 1   -8    7   25 o  255.228   2.4774  649.256   8.8855  720.304   19.455  589.529   16.355  267.975   3.6300  242.482   3.3725 25.49289 4.954848 
1 1 1   -8    7   26 o   85.501   1.2292   72.972   1.4811   69.135   2.7894   77.316   3.1580   83.113   1.6781   87.888   1.7966 -4.774620 2.458390 
1 1 1   -8    7   27 o  166.850   1.7898  278.889   4.2191  289.075   8.7368  269.377   8.1592  169.786   2.5729  163.914   2.4889 5.872116 3.579682 
1 1 1   -8    7   28 o  170.619   1.8986  291.118   4.5614  313.636   9.8150  271.568   8.5217  176.737   2.7767  164.501   2.5902 12.23593 3.797274 
1 1 1   -8    7   29 o   30.103   1.9023   9.0634   0.8055   10.546   1.7326   7.7752   1.5053   32.394   2.6743   27.813   2.7061 4.580935 3.804601 
1 1 1   -8    7   30 o   17.609   2.6283   3.2408   0.6384   2.7587   1.3916   3.6495   1.1796   16.191   4.2453   19.027   3.0999 -2.835785 5.256618 
1 1 1   -8    7   31 o   68.582   1.2539   47.238   1.2141   49.831   2.4115   44.608   2.4453   70.488   1.7106   66.677   1.8337 3.810387 2.507702 
1 1 1   -8    7   32 o   43.502   1.4007   18.657   0.8455   15.799   1.4715   22.518   1.9876   39.670   1.8546   47.334   2.0995 -7.663319 2.801393 
1 1 1   -8    7   33 f   30.058   1.7755   9.0976   0.7531   8.6845   1.4346   9.5539   1.5852   29.348   2.4442   30.768   2.5760 -1.419849 3.551038 
1 1 1   -8    7   34 o   38.085   1.5937   14.273   0.8332   12.141   1.4100   17.354   2.0367   34.722   2.0305   41.447   2.4570 -6.724342 3.187446 
1 1 1   -8    7   35 o   46.387   1.5290   21.961   0.9812   23.977   1.8155   19.590   2.1350   48.788   1.8607   43.987   2.4269 4.800529 3.058086 
1 1 1   -8    7   36 o   43.300   1.4829   18.912   0.9051   16.776   1.7172   21.292   1.9139   40.720   2.1086   45.880   2.0857 -5.160049 2.965896 
1 1 1   -8    7   37 o   27.435   2.1905   7.9864   0.8064   6.0764   1.7664   9.5908   1.4838   24.169   3.6543   30.700   2.4166 -6.531052 4.381017 
1 1 1   -8    7   38 o   38.371   1.5909   15.003   0.8564   15.240   1.6067   14.733   1.8340   38.746   2.0733   37.995   2.4134 0.7504272 3.181711 
1 1 1   -8    7   39 o   38.532   2.0390   15.354   1.1069   13.406   2.1228   17.477   2.3132   35.950   2.9524   41.114   2.8132 -5.164478 4.078056 
1 1 1   -8    7   40 o   25.707   2.0701   6.9179   0.7449   5.8644   1.4961   7.9626   1.4838   23.662   3.1613   27.752   2.6733 -4.089417 4.140108 
1 1 1   -8    7   41 o   17.693   3.1326   3.4324   0.8635   6.3959   1.9722   1.1244   1.5360   23.773   4.3064   11.614   4.5505 12.15854 6.265182 
1 1 1   -8    7   42 o   15.538   3.1687   2.4011   0.9551   5.2562   1.8309  -0.7127   1.9968   21.210   4.4574   9.8666   4.5048 11.34335 6.337384 
1 1 1   -8    7   43 o   9.1601   3.0200  -0.8159   0.8462  -0.4424   2.3071  -1.0322   1.3363   10.776   4.8984   7.5438   3.5337 3.232709 6.040004 
1 1 1   -8    7   44 o   12.642   3.7132   0.6652   1.2119  -1.6681   2.4207   3.0044   2.4269   9.8120   4.6351   15.472   5.8023 -5.659805 7.426377 
1 1 1   -8    8    1 o  103.749   1.1798  106.323   1.7114  125.857   3.8738   90.864   3.0659  112.180   1.7266   95.318   1.6082 16.86202 2.359552 
1 1 1   -8    8    2 o  600.574   10.107  3618.97  121.405  3618.97  121.405  ?   ?   600.574   10.107  ?   ?       ?      ? 
1 1 1   -8    8    3 o  187.681   1.8209  352.049   4.8294  372.682   9.9318  332.519   9.4003  193.029   2.5726  182.332   2.5778 10.69772 3.641890 
1 1 1   -8    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    8    5 o  489.512   6.0238  2397.91   41.454  2453.57   89.113  2349.50   77.510  494.756   9.0057  484.269   8.0027 10.48727 12.04768 
1 1 1   -8    8    6 o  453.859   8.0394  2063.54   72.975  2063.54   72.975  ?   ?   453.859   8.0394  ?   ?       ?      ? 
1 1 1   -8    8    7 o  470.021   4.5354  2218.78   27.495  2240.99   44.271  2182.39   72.558  473.254   4.6773  466.788   7.7720 6.466125 9.070876 
1 1 1   -8    8    8 o  189.567   2.2352  359.942   5.2527  361.129   8.1285  357.774   14.847  190.022   2.1388  189.111   3.9255 0.9116669 4.470335 
1 1 1   -8    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    8   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    8   12 o  281.839   3.1886  779.813   11.916  868.165   31.033  724.740   19.344  294.522   5.2684  269.157   3.5935 25.36496 6.377273 
1 1 1   -8    8   13 o  364.160   3.2969  1327.19   16.977  1329.36   33.654  1324.98   34.259  364.463   4.6169  363.857   4.7077 0.6057434 6.593828 
1 1 1   -8    8   14 f  223.087   2.0450  498.076   6.4464  507.466   12.684  488.371   13.108  225.228   2.8159  220.946   2.9664 4.282700 4.090061 
1 1 1   -8    8   15 o  526.156   4.4323  2752.14   32.721  2446.26   59.658  3123.70   72.468  494.083   6.0373  558.229   6.4909 -64.14627 8.864574 
1 1 1   -8    8   16 o  189.009   1.8662  357.419   4.9879  356.555   10.049  358.272   9.9041  188.781   2.6614  189.237   2.6169 -0.4555664 3.732440 
1 1 1   -8    8   17 o  108.109   1.8328   0.0000   0.0000  ?   ?   116.911   3.9629  ?   ?   108.109   1.8328      ?      ? 
1 1 1   -8    8   18 o   83.008   1.2453   68.819   1.4597   72.806   3.0474   65.154   2.8017   85.312   1.7861   80.705   1.7358 4.607018 2.490545 
1 1 1   -8    8   19 o   23.708   1.4920   5.7032   0.4876   6.3590   0.9032   4.9336   1.0598   25.212   1.7911   22.204   2.3866 3.008165 2.983959 
1 1 1   -8    8   20 o  186.171   1.9152  344.943   5.0151  385.170   10.912  310.729   9.2805  196.152   2.7815  176.190   2.6337 19.96167 3.830496 
1 1 1   -8    8   21 o  176.748   2.6358  312.726   9.3174  312.726   9.3174  ?   ?   176.748   2.6358  ?   ?       ?      ? 
1 1 1   -8    8   22 o   51.051   1.7567   26.752   1.2061   30.385   2.1504   22.112   2.7464   55.108   1.9511   46.995   2.9220 8.112690 3.513496 
1 1 1   -8    8   23 o  176.470   1.8814  309.711   4.6670  354.257   10.190  272.068   8.6108  188.094   2.7087  164.845   2.6118 23.24937 3.762778 
1 1 1   -8    8   24 o  258.409   2.3970  666.707   8.7285  611.404   16.386  729.744   18.678  246.998   3.3170  269.819   3.4612 -22.82112 4.793986 
1 1 1   -8    8   25 o  194.363   1.9997  377.430   5.4772  401.234   11.689  356.441   10.307  200.101   2.9208  188.626   2.7320 11.47549 3.999343 
1 1 1   -8    8   26 o   25.518   2.1197   6.6873   0.7375   7.9165   1.3793   5.2746   1.5852   28.111   2.4534   22.925   3.4573 5.185753 4.239334 
1 1 1   -8    8   27 o   49.146   1.2128   24.134   0.8383   25.015   1.8033   23.369   1.5667   49.979   1.8040   48.313   1.6214 1.666195 2.425591 
1 1 1   -8    8   28 o   78.187   1.2092   61.116   1.3346   66.503   2.7894   56.175   2.5590   81.484   1.7116   74.890   1.7085 6.593933 2.418385 
1 1 1   -8    8   29 o  154.557   1.7356  239.601   3.7763  245.400   8.0517  234.479   7.1117  156.283   2.5760  152.832   2.3266 3.450607 3.471172 
1 1 1   -8    8   30 o   40.474   1.5155   16.515   0.8608   17.599   1.6497   15.332   1.8002   41.882   1.9694   39.067   2.3040 2.814541 3.030995 
1 1 1   -8    8   31 o   25.415   1.8098   6.5929   0.6312   8.7828   1.3117   4.5619   1.2165   29.561   2.2187   21.269   2.8598 8.291834 3.619600 
1 1 1   -8    8   32 o   35.063   1.5171   12.295   0.7430   9.5386   1.3732   15.544   1.6189   30.796   2.2295   39.330   2.0581 -8.533913 3.034204 
1 1 1   -8    8   33 o   46.271   1.4216   20.814   0.9008   16.343   1.5084   27.442   2.2364   40.326   1.8702   52.215   2.1415 -11.88902 2.843180 
1 1 1   -8    8   34 o   74.144   1.3614   55.277   1.4259   53.339   2.7525   57.360   2.9583   72.806   1.8903   75.483   1.9596 -2.677017 2.722737 
1 1 1   -8    8   35 o   48.224   1.3905   23.230   0.9397   20.373   1.7019   26.751   2.0982   44.961   1.8926   51.488   2.0376 -6.526749 2.780951 
1 1 1   -8    8   36 o   29.916   2.1363   9.1377   0.8628   8.9702   1.4623   9.3788   2.1043   29.706   2.4613   30.127   3.4924 -0.4214401 4.272573 
1 1 1   -8    8   37 o   32.031   1.9306   10.651   0.8544   12.356   1.6312   8.7767   1.7940   34.858   2.3398   29.204   3.0716 5.653681 3.861275 
1 1 1   -8    8   38 o   22.853   2.8568   5.7903   0.8650   4.2885   1.8739   7.0779   1.6067   19.542   4.8186   26.164   3.0703 -6.621920 5.713669 
1 1 1   -8    8   39 o   27.993   2.0015   7.9510   0.7784   6.4113   1.3609   10.009   1.8186   24.921   2.7304   31.064   2.9272 -6.143591 4.002972 
1 1 1   -8    8   40 o   23.180   3.0873   5.9804   0.9709   6.4051   2.0828   5.6095   1.8186   23.881   4.5251   22.478   4.2011 1.402176 6.174642 
1 1 1   -8    8   41 o   32.184   1.7966   10.764   0.8161   11.197   1.6036   10.316   1.6620   32.891   2.4377   31.477   2.6399 1.413397 3.593279 
1 1 1   -8    8   42 o   34.877   2.0888   12.892   1.0272   12.174   1.9415   13.698   2.1811   33.912   2.8626   35.843   3.0426 -1.931030 4.177572 
1 1 1   -8    8   43 o   18.852   3.2798   4.2879   0.8697   4.0335   1.7787   4.5312   1.7019   18.171   4.8159   19.533   4.4537 -1.362787 6.559545 
1 1 1   -8    8   44 o   46.624   2.5441   24.284   1.6406   25.378   3.0013   22.966   3.6188   48.394   3.1010   44.854   4.0340 3.539169 5.088104 
1 1 1   -8    9    1 o  165.444   1.6355  270.811   3.7613  247.188   6.6386  301.692   8.6784  157.212   2.1114  173.676   2.4984 -16.46468 3.271090 
1 1 1   -8    9    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    9    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    9    6 o  486.887   5.3395  2330.18   33.553  2555.22   91.515  2199.90   52.977  504.941   9.0619  468.832   5.6498 36.10889 10.67892 
1 1 1   -8    9    7 o  627.236   10.895  3946.53  136.673  3946.53  136.673  ?   ?   627.236   10.895  ?   ?       ?      ? 
1 1 1   -8    9    8 o  328.367   5.5403   0.0000   0.0000  ?   ?   1079.14   36.385  ?   ?   328.367   5.5403      ?      ? 
1 1 1   -8    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    9   10 o  199.688   2.1929  397.606   5.7360  393.317   9.3327  404.447   14.884  198.307   2.3531  201.070   3.7012 -2.763031 4.385851 
1 1 1   -8    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    9   12 o  262.048   2.4208  685.113   8.9382  724.399   19.083  650.502   16.813  269.092   3.5459  255.005   3.2966 14.08730 4.841572 
1 1 1   -8    9   13 o   78.651   1.1169   60.602   1.2194   76.490   2.8600   48.793   2.1258   87.454   1.6352   69.848   1.5217 17.60528 2.233711 
1 1 1   -8    9   14 o   96.714   1.2242   93.648   1.6711   85.896   3.3147  101.530   3.3700   92.673   1.7884  100.755   1.6724 -8.082062 2.448498 
1 1 1   -8    9   15 o   64.244   1.2196   41.065   1.1011   44.691   2.4054   38.004   2.0306   66.845   1.7992   61.642   1.6471 5.203037 2.439272 
1 1 1   -8    9   16 o  180.626   2.9100  326.458   10.512  326.458   10.512  ?   ?   180.626   2.9100  ?   ?       ?      ? 
1 1 1   -8    9   17 f  175.857   1.9029  309.794   4.7011  304.549   10.012  314.437   8.8627  174.444   2.8696  177.270   2.4998 -2.826477 3.805707 
1 1 1   -8    9   18 o   77.961   1.0740   60.397   1.1734   55.803   2.1350   66.002   2.6051   74.693   1.4292   81.230   1.6035 -6.537041 2.148000 
1 1 1   -8    9   19 o  198.488   2.0079  392.617   5.6113  430.163   12.101  360.152   10.463  207.291   2.9187  189.684   2.7581 17.60635 4.015717 
1 1 1   -8    9   20 o   55.164   1.0440   29.923   0.8020   37.355   1.8493   24.232   1.4162   61.109   1.5131   49.219   1.4387 11.89048 2.087918 
1 1 1   -8    9   21 f  192.829   3.8769   0.0000   0.0000  ?   ?   372.658   14.951  ?   ?   192.829   3.8769      ?      ? 
1 1 1   -8    9   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    9   23 o  269.472   3.8219   0.0000   0.0000  ?   ?   728.097   20.598  ?   ?   269.472   3.8219      ?      ? 
1 1 1   -8    9   24 o  186.560   1.8884  348.562   4.9820  345.796   9.9840  351.317   9.9441  185.820   2.6865  187.301   2.6546 -1.480591 3.776752 
1 1 1   -8    9   25 o   60.471   1.1528   36.687   0.9809   38.526   1.8924   34.707   2.0367   62.051   1.5248   58.891   1.7293 3.160294 2.305525 
1 1 1   -8    9   26 o   64.708   1.3963   41.670   1.2673   45.435   2.7986   38.554   2.3163   67.359   2.0774   62.057   1.8663 5.301849 2.792574 
1 1 1   -8    9   27 o  106.745   1.3919  114.033   2.0975  110.810   4.0243  117.541   4.3807  105.176   1.9131  108.313   2.0222 -3.136337 2.783787 
1 1 1   -8    9   28 o   64.726   1.2946   41.931   1.1828   46.031   2.4515   38.108   2.2856   67.782   1.8083   61.671   1.8530 6.111366 2.589180 
1 1 1   -8    9   29 o   22.006   2.0027   4.8706   0.6221   4.8691   1.2012   4.8722   1.2902   22.007   2.7291   22.005   2.9318 0.2170563E-02 4.005370 
1 1 1   -8    9   30 o  108.214   1.4185  117.416   2.1692  111.661   4.2117  123.528   4.4728  105.484   1.9964  110.944   2.0158 -5.459976 2.837082 
1 1 1   -8    9   31 o   59.321   1.3077   35.066   1.0900   40.335   2.3869   30.637   2.0060   63.390   1.8828   55.253   1.8153 8.136543 2.615348 
1 1 1   -8    9   32 f  136.204   2.4054   0.0000   0.0000  ?   ?   186.784   6.5526  ?   ?   136.204   2.4054      ?      ? 
1 1 1   -8    9   33 o   18.158   2.7597   3.4649   0.7035   4.3223   1.4100   2.6112   1.4039   20.616   3.4198   15.699   4.3323 4.916722 5.519388 
1 1 1   -8    9   34 o   56.788   1.3003   32.651   1.0349   36.723   2.0337   28.431   2.1074   60.444   1.6823   53.132   1.9832 7.312424 2.600572 
1 1 1   -8    9   35 o   63.414   1.3904   40.276   1.2296   37.657   2.2026   43.585   2.7832   61.141   1.8013   65.687   2.1185 -4.545895 2.780786 
1 1 1   -8    9   36 o   67.767   1.4476   46.438   1.3863   43.715   2.7095   49.290   2.8385   65.729   2.0611   69.806   2.0332 -4.077019 2.895158 
1 1 1   -8    9   37 o   8.6333   2.8066  -0.9414   0.7402  -1.2687   1.2411  -0.4577   1.8340   7.1363   3.3554   10.130   4.5000 -2.993970 5.613271 
1 1 1   -8    9   38 o   9.3315   2.8665  -0.0851   0.6981   0.1905   1.5299  -0.3164   1.2841   10.126   4.3085   8.5367   3.7821 1.589533 5.733032 
1 1 1   -8    9   39 o   32.900   1.9848   11.183   0.9197   9.7044   1.7603   12.801   1.9261   30.599   2.8764   35.202   2.7358 -4.603506 3.969655 
1 1 1   -8    9   40 o   29.655   2.5684   9.2860   1.0551   8.7951   1.8647   9.9256   2.4299   28.947   3.2209   30.363   4.0015 -1.416311 5.136783 
1 1 1   -8    9   41 o   24.831   2.7365   6.7136   0.9560   6.7738   2.0306   6.6601   1.8063   24.816   4.0913   24.846   3.6351 -0.2977943E-01 5.472950 
1 1 1   -8    9   42 o   14.459   3.4772   2.4114   0.8738   3.0075   1.6589   1.7480   1.8463   15.823   4.8135   13.094   5.0194 2.728588 6.954467 
1 1 1   -8    9   43 o   19.408   3.1675   4.6043   0.9137   6.4143   1.7234   2.5620   1.9446   24.147   3.5686   14.669   5.2342 9.478061 6.334968 
1 1 1   -8    9   44 o   29.871   3.9942   11.592   1.6384   14.408   3.3700   8.9272   3.1887   34.449   4.8913   25.294   6.3158 9.154694 7.988389 
1 1 1   -8   10    1 o  179.073   1.7452  315.746   4.3515  270.093   7.6646  375.708   10.067  164.332   2.3321  193.814   2.5971 -29.48105 3.490448 
1 1 1   -8   10    2 o   51.147   1.3784   0.0000   0.0000  ?   ?    26.161   1.4100  ?   ?    51.147   1.3784      ?      ? 
1 1 1   -8   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   10    4 o  433.025   5.4853  1877.85   33.586  1847.88   66.238  1908.68   68.131  429.524   7.7107  436.525   7.8038 -7.001038 10.97055 
1 1 1   -8   10    5 o  458.564   4.9905  2090.67   30.148  2174.69   77.921  2037.64   49.173  465.904   8.3624  451.225   5.4489 14.67847 9.980965 
1 1 1   -8   10    6 o  496.967   5.8343  2473.46   40.987  2432.15   80.250  2516.57   83.773  492.739   8.1432  501.195   8.3574 -8.455383 11.66867 
1 1 1   -8   10    7 o  144.747   1.7224  206.225   3.2350  195.969   5.1456  223.589   8.7122  139.983   1.8379  149.512   2.9135 -9.529495 3.444814 
1 1 1   -8   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   10   11 o  317.920   3.4346  1016.26   15.078  1051.23   27.110  972.441   33.973  324.141   4.1819  311.699   5.4497 12.44110 6.869288 
1 1 1   -8   10   12 o  327.191   2.9016  1063.58   13.337  1204.47   29.279  945.708   24.496  346.945   4.2196  307.438   3.9839 39.50754 5.803135 
1 1 1   -8   10   13 o   33.483   1.1613   11.270   0.5460   9.9072   1.1059   12.598   1.0783   31.474   1.7569   35.492   1.5190 -4.018681 2.322531 
1 1 1   -8   10   14 o   38.887   1.0831   13.713   0.5375   26.290   1.5483   7.0257   0.8233   51.271   1.5099   26.504   1.5531 24.76651 2.166122 
1 1 1   -8   10   15 o  245.633   2.2747  603.671   7.8989  578.307   15.581  629.750   16.020  240.399   3.2407  250.866   3.1930 -10.46716 4.549450 
1 1 1   -8   10   16 o  200.022   2.0529  400.844   5.7948  385.155   11.852  415.853   11.339  196.182   3.0206  203.862   2.7810 -7.679749 4.105846 
1 1 1   -8   10   17 o  154.445   1.6831  239.081   3.6659  227.445   7.5110  250.174   7.1608  150.764   2.4910  158.127   2.2643 -7.362839 3.366296 
1 1 1   -8   10   18 o  364.615   4.4473  1332.52   32.431  1332.52   32.431  ?   ?   364.615   4.4473  ?   ?       ?      ? 
1 1 1   -8   10   19 o  112.710   1.4392  127.104   2.2939  127.353   4.6234  126.858   4.5527  112.819   2.0490  112.601   2.0216 0.2184601 2.878429 
1 1 1   -8   10   20 o   60.359   1.1333   36.215   0.9508   47.628   2.0982   26.757   1.7388   69.001   1.5204   51.716   1.6810 17.28498 2.266600 
1 1 1   -8   10   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   10   22 o   88.551   1.2542   78.419   1.5693   79.786   3.2317   77.129   3.0505   89.300   1.8095   87.802   1.7371 1.497879 2.508371 
1 1 1   -8   10   23 o  119.275   2.1918   0.0000   0.0000  ?   ?   142.393   5.2285  ?   ?   119.275   2.1918      ?      ? 
1 1 1   -8   10   24 o  121.075   1.4709  146.576   2.5159  140.830   4.8599  152.743   5.2163  118.619   2.0485  123.531   2.1113 -4.911919 2.941794 
1 1 1   -8   10   25 o  126.672   1.4509  159.831   2.5833  148.043   4.7708  173.752   5.6340  121.610   1.9615  131.734   2.1384 -10.12430 2.901786 
1 1 1   -8   10   26 o   51.660   1.8158   26.952   1.3041   28.911   2.4238   24.671   2.8232   53.721   2.2559   49.600   2.8459 4.120789 3.631599 
1 1 1   -8   10   27 o  148.555   1.6605  221.247   3.4856  207.538   6.8475  235.459   7.0994  143.863   2.3799  153.246   2.3163 -9.383240 3.321017 
1 1 1   -8   10   28 o   84.709   1.1725   71.867   1.4044   73.193   2.8477   70.576   2.7709   85.480   1.6657   83.939   1.6506 1.540970 2.345012 
1 1 1   -8   10   29 f   67.792   1.1628   46.590   1.0964   55.127   2.1596   37.786   2.2272   74.189   1.4555   61.395   1.8138 12.79429 2.325605 
1 1 1   -8   10   30 o   26.472   2.0923   7.4223   0.7243   9.2344   1.3087   5.1763   1.6220   30.324   2.1578   22.619   3.5855 7.704533 4.184693 
1 1 1   -8   10   31 f   74.199   1.3067   55.366   1.3672   58.297   2.6788   52.310   2.7924   76.222   1.7572   72.176   1.9345 4.046265 2.613429 
1 1 1   -8   10   32 o   31.086   1.7589   9.5226   0.7553   8.0056   1.2964   11.640   1.8094   28.203   2.2983   33.969   2.6633 -5.766514 3.517886 
1 1 1   -8   10   33 o   21.632   2.8560   4.8738   0.8524   4.0243   1.6343   5.7999   1.7818   19.426   4.3197   23.837   3.7374 -4.411135 5.712032 
1 1 1   -8   10   34 o   74.773   1.3272   56.060   1.3954   52.823   2.5897   59.843   3.0259   72.464   1.7869   77.081   1.9628 -4.617462 2.654355 
1 1 1   -8   10   35 o   20.431   2.7319   4.5633   0.7423   5.6033   1.3517   3.2963   1.6466   23.447   2.8824   17.416   4.6417 6.031559 5.463860 
1 1 1   -8   10   36 o   40.475   1.6134   16.374   0.9101   12.915   1.6220   20.797   2.0736   35.679   2.2731   45.272   2.2902 -9.592888 3.226717 
1 1 1   -8   10   37 o   28.802   2.0256   8.3797   0.8091   7.3206   1.4100   9.8058   1.8985   26.758   2.6348   30.846   3.0774 -4.087791 4.051222 
1 1 1   -8   10   38 o   29.058   2.0830   8.5282   0.8366   6.2669   1.4561   11.581   1.9661   24.628   2.9562   33.488   2.9355 -8.859562 4.166097 
1 1 1   -8   10   39 o   60.527   1.5295   37.417   1.3045   32.858   2.5344   42.252   2.6880   56.684   2.2356   64.369   2.0880 -7.685318 3.058961 
1 1 1   -8   10   40 o   18.526   3.5621   3.9818   0.9445   3.9844   1.6466   3.9782   2.2149   18.727   4.4551   18.326   5.5594 0.4004135 7.124251 
1 1 1   -8   10   41 o   20.461   2.9672   4.8679   0.8859   8.0394   1.8371   1.9139   1.7111   27.440   3.3474   13.483   4.9001 13.95632 5.934339 
1 1 1   -8   10   42 o   48.463   1.4518   24.189   0.9939   24.256   1.9384   24.118   2.0398   48.571   1.9954   48.355   2.1092 0.2162361 2.903535 
1 1 1   -8   10   43 o   40.760   1.9970   17.590   1.1462   19.175   2.4668   16.214   2.1412   42.394   2.9094   39.125   2.7363 3.269009 3.993958 
1 1 1   -8   11    1 o  805.051   13.113  6511.04  211.138  6511.04  211.138  ?   ?   805.051   13.113  ?   ?       ?      ? 
1 1 1   -8   11    2 o  345.575   2.9366  1194.49   14.349  1222.04   29.159  1167.81   28.250  349.495   4.1716  341.654   4.1343 7.840851 5.873257 
1 1 1   -8   11    3 o  655.165   7.8153  4301.47   72.302  4154.97  138.947  4460.42  150.743  643.596   10.795  666.734   11.305 -23.13770 15.63061 
1 1 1   -8   11    4 f  331.622   3.6158  1077.65   14.080  1167.01   44.255  1035.95   20.650  341.426   6.4809  321.818   3.2083 19.60754 7.231591 
1 1 1   -8   11    5 o  234.000   2.4515  544.117   7.1832  560.563   20.217  535.053   11.142  236.705   4.2705  231.294   2.4086 5.410782 4.902901 
1 1 1   -8   11    6 o  499.485   5.3921  2488.58   35.809  2549.04   90.440  2448.95   59.280  504.339   8.9662  494.632   5.9924 9.706818 10.78427 
1 1 1   -8   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   11    9 o  412.701   3.8443  1724.17   21.181  1809.08   36.059  1603.29   51.333  425.225   4.2400  400.177   6.4138 25.04776 7.688587 
1 1 1   -8   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   11   11 o  395.297   4.1404  1533.46   21.715  1419.62   35.245  1716.17   56.565  376.643   4.6788  413.952   6.8323 -37.30823 8.280798 
1 1 1   -8   11   12 o  184.359   1.7396  339.974   4.5349  349.034   9.1208  331.014   9.0194  186.803   2.4413  181.916   2.4790 4.886780 3.479269 
1 1 1   -8   11   13 o   82.479   1.1457   68.038   1.3363   67.922   2.6911   68.152   2.6542   82.409   1.6327   82.549   1.6077 -0.1398239 2.291378 
1 1 1   -8   11   14 o  204.791   2.0970  419.044   6.0655  398.524   11.674  441.237   12.626  199.581   2.9245  210.001   3.0062 -10.42020 4.194027 
1 1 1   -8   11   15 o  188.999   1.9497  357.106   5.1930  363.273   10.970  351.562   9.8611  190.542   2.8787  187.455   2.6303 3.087402 3.899348 
1 1 1   -8   11   16 o  177.324   1.8439  314.634   4.6176  314.511   9.5232  314.751   8.9641  177.287   2.6858  177.361   2.5271 -0.7408142E-01 3.687767 
1 1 1   -8   11   17 f  217.143   2.1370  470.142   6.5020  495.231   14.328  449.298   11.904  222.411   3.2210  211.875   2.8092 10.53636 4.273943 
1 1 1   -8   11   18 o  194.252   2.8063  377.699   10.903  377.699   10.903  ?   ?   194.252   2.8063  ?   ?       ?      ? 
1 1 1   -8   11   19 o  205.880   3.0216   0.0000   0.0000  ?   ?   424.397   12.442  ?   ?   205.880   3.0216      ?      ? 
1 1 1   -8   11   20 o  113.456   1.3790  128.505   2.2076  116.969   4.2148  141.192   4.6356  108.121   1.9491  118.790   1.9512 -10.66875 2.757921 
1 1 1   -8   11   21 o  172.789   2.6455  298.853   9.1423  298.853   9.1423  ?   ?   172.789   2.6455  ?   ?       ?      ? 
1 1 1   -8   11   22 o  112.718   1.4192  127.155   2.2613  128.022   4.4605  126.262   4.5865  113.110   1.9718  112.327   2.0416 0.7829666 2.838305 
1 1 1   -8   11   23 o  232.579   2.3955  541.151   7.8650  572.021   16.497  513.024   15.031  238.897   3.4527  226.261   3.3217 12.63579 4.791074 
1 1 1   -8   11   24 o   97.332   1.2074   94.784   1.6617   96.387   3.3638   93.220   3.2840   98.145   1.7137   96.519   1.7012 1.625504 2.414728 
1 1 1   -8   11   25 o   93.966   1.2979   88.365   1.7224   88.854   3.5574   87.905   3.3393   94.215   1.8879   93.716   1.7816 0.4994583 2.595807 
1 1 1   -8   11   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   11   27 o   77.747   1.2279   59.989   1.3282   55.459   2.3562   65.842   3.0443   74.423   1.5830   81.071   1.8776 -6.647293 2.455851 
1 1 1   -8   11   28 o  101.461   1.8530  103.179   3.7601  103.179   3.7601  ?   ?   101.461   1.8530  ?   ?       ?      ? 
1 1 1   -8   11   29 o   79.247   1.7328   62.948   2.7464   62.948   2.7464  ?   ?    79.247   1.7328  ?   ?       ?      ? 
1 1 1   -8   11   30 o   74.541   1.2951   54.866   1.3439   46.891   2.3654   65.357   3.1119   68.381   1.7296   80.702   1.9280 -12.32161 2.590149 
1 1 1   -8   11   31 o   99.352   1.3632   98.913   1.9023  117.799   4.0335   82.056   3.6004  108.322   1.8618   90.381   1.9918 17.94069 2.726453 
1 1 1   -8   11   32 o  133.403   1.6189  179.016   3.0499  174.102   5.8767  184.317   6.3406  131.523   2.2341  135.283   2.3435 -3.759583 3.237750 
1 1 1   -8   11   33 o   13.823   3.0230   1.9097   0.6802   2.6849   1.3363   1.1059   1.3855   15.885   4.1579   11.761   4.3893 4.123873 6.046001 
1 1 1   -8   11   34 o   24.967   2.7406   6.8813   0.8690   2.6542   1.6159   11.800   1.8801   15.832   4.7377   34.102   2.7565 -18.27080 5.481221 
1 1 1   -8   11   35 o   67.332   1.3455   45.453   1.2743   40.480   2.3593   51.293   2.7709   63.364   1.8617   71.301   1.9431 -7.936962 2.691039 
1 1 1   -8   11   36 o   30.710   2.2017   9.8780   0.9224   11.299   1.6988   8.1899   2.0183   33.309   2.5501   28.111   3.5899 5.198200 4.403429 
1 1 1   -8   11   37 o   16.999   3.3533   3.1081   0.8143   2.4238   1.3824   4.0888   1.9814   14.926   4.3601   19.072   5.0958 -4.146020 6.706531 
1 1 1   -8   11   38 o   12.545   3.0869   1.5506   0.6622   1.2564   1.1766   1.9292   1.5145   11.461   4.0733   13.629   4.6396 -2.167850 6.173896 
1 1 1   -8   11   39 f   42.319   1.5757   18.329   0.9422   17.222   1.8616   19.464   1.9077   41.006   2.2699   43.632   2.1861 -2.625515 3.151473 
1 1 1   -8   11   40 o   17.499   2.6726   3.3396   0.7478   0.6144   1.4254   6.3467   1.5729   10.449   4.2788   24.548   3.2036 -14.09937 5.345234 
1 1 1   -8   11   41 o   16.768   3.6766   3.3592   0.9594   3.3331   1.8186   3.3884   2.0306   16.743   5.0293   16.794   5.3642 -0.5062485E-01 7.353112 
1 1 1   -8   11   42 o   10.167   3.2261  -0.2536   0.9403  -0.3594   2.2088  -0.1751   1.6374   10.749   4.8497   9.5859   4.2558 1.163246 6.452280 
1 1 1   -8   11   43 o   44.478   1.5956   20.561   1.0027   19.492   1.9415   21.704   2.0736   43.294   2.2422   45.662   2.2706 -2.368095 3.191113 
1 1 1   -8   12    1 o  391.441   4.2347  1518.80   21.595  1470.80   34.692  1597.95   57.204  383.407   4.5242  399.474   7.1599 -16.06683 8.469475 
1 1 1   -8   12    2 o  709.303   8.1925  5048.99   82.174  5027.45  165.120  5070.33  163.584  707.780   11.665  710.826   11.507 -3.046509 16.38492 
1 1 1   -8   12    3 o  187.654   2.4567  342.968   4.9802  374.956   17.520  330.264   6.9581  193.585   4.5250  181.723   1.9145 11.86253 4.913359 
1 1 1   -8   12    4 o   70.477   1.2436   52.064   1.0214   43.014   2.9676   56.814   1.5575   65.581   2.2625   75.374   1.0332 -9.792984 2.487260 
1 1 1   -8   12    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   12    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   12    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   12    8 o  398.711   3.8750  1596.08   19.583  1609.89   30.972  1572.32   53.259  401.150   3.8604  396.272   6.7200 4.877960 7.749929 
1 1 1   -8   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   12   10 o  146.382   1.8337  208.877   3.5915  187.171   5.8552  243.314   9.2897  136.801   2.1401  155.964   2.9782 -19.16322 3.667333 
1 1 1   -8   12   11 o  444.363   4.2208  1988.34   24.388  2025.41   39.736  1929.45   63.142  449.885   4.4163  438.841   7.1942 11.04413 8.441527 
1 1 1   -8   12   12 o   47.690   0.9330   22.785   0.6064   14.488   1.1059   32.858   1.3425   38.061   1.4528   57.320   1.1710 -19.25951 1.866019 
1 1 1   -8   12   13 o  491.972   4.0891  2424.90   28.448  2393.77   56.909  2456.02   56.884  488.809   5.8212  495.135   5.7443 -6.326477 8.178209 
1 1 1   -8   12   14 o  141.797   1.5716  197.401   3.0992  160.251   5.4374  246.641   7.2069  126.572   2.1480  157.022   2.2949 -30.45036 3.143276 
1 1 1   -8   12   15 o  277.171   2.5437  769.588   9.9509  751.592   20.472  786.610   19.363  274.004   3.7357  280.337   3.4535 -6.332336 5.087416 
1 1 1   -8   12   16 o  292.953   2.7922  858.294   11.548  897.604   24.170  822.331   22.112  299.357   4.0371  286.550   3.8584 12.80664 5.584339 
1 1 1   -8   12   17 o  113.258   1.4643  128.399   2.3439  123.688   4.7063  133.073   4.6694  111.187   2.1164  115.330   2.0244 -4.143585 2.928692 
1 1 1   -8   12   18 o  216.620   2.0462  468.599   6.2436  448.026   11.738  491.977   13.339  211.562   2.7741  221.677   3.0086 -10.11513 4.092354 
1 1 1   -8   12   19 o  248.104   2.3184  616.529   8.1338  604.302   16.226  628.820   16.309  245.634   3.3029  250.573   3.2544 -4.939041 4.636860 
1 1 1   -8   12   20 o  198.998   4.1773   0.0000   0.0000  ?   ?   397.037   16.626  ?   ?   198.998   4.1773      ?      ? 
1 1 1   -8   12   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   12   22 o   98.295   1.7580   96.673   3.4560   96.673   3.4560  ?   ?    98.295   1.7580  ?   ?       ?      ? 
1 1 1   -8   12   23 o  199.870   2.0440  400.309   5.7644  404.711   11.139  395.587   11.947  201.022   2.7706  198.717   3.0060 2.305420 4.088089 
1 1 1   -8   12   24 o   45.125   1.1082   20.354   0.7065   19.443   1.3670   21.329   1.4623   44.081   1.5506   46.169   1.5836 -2.088173 2.216331 
1 1 1   -8   12   25 o  122.244   1.8885  150.521   3.0153  153.151   4.9367  146.393   7.7476  123.681   1.9957  120.808   3.2066 2.873268 3.776924 
1 1 1   -8   12   26 o  106.128   1.3602  112.054   2.0293  128.108   4.4298   98.482   3.7448  113.092   1.9585   99.163   1.8882 13.92973 2.720474 
1 1 1   -8   12   27 o   66.069   1.2061   43.246   1.1128   38.594   1.9876   49.164   2.5283   62.081   1.6008   70.057   1.8044 -7.975239 2.412157 
1 1 1   -8   12   28 o   80.335   1.2228   64.767   1.3862   59.886   2.7740   69.642   2.7709   77.299   1.7943   83.371   1.6618 -6.072678 2.445669 
1 1 1   -8   12   29 o   48.221   1.1119   23.207   0.7548   21.618   1.4070   25.046   1.6282   46.451   1.5145   49.991   1.6284 -3.540436 2.223845 
1 1 1   -8   12   30 f   85.592   1.3185   73.176   1.5887   83.792   3.4068   63.901   2.9768   91.382   1.8641   79.801   1.8651 11.58038 2.636928 
1 1 1   -8   12   31 o   87.636   2.0892   0.0000   0.0000  ?   ?    77.184   3.6618  ?   ?    87.636   2.0892      ?      ? 
1 1 1   -8   12   32 o   79.405   1.3800   63.182   1.5452   58.469   2.9184   68.484   3.2840   76.276   1.9131   82.534   1.9895 -6.257660 2.760028 
1 1 1   -8   12   33 o  109.460   1.6343  121.086   2.5157  116.518   5.2808  125.242   4.8046  107.423   2.4579  111.496   2.1546 -4.073441 3.268600 
1 1 1   -8   12   34 o   67.353   1.3799   45.766   1.3117   49.223   2.6296   42.326   2.6173   69.912   1.8807   64.794   2.0197 5.117378 2.759767 
1 1 1   -8   12   35 o   39.785   1.7831   16.093   0.9932   19.590   2.0828   12.905   1.8985   43.957   2.3692   35.613   2.6655 8.344032 3.566204 
1 1 1   -8   12   36 o   26.419   2.0138   7.2564   0.7268   8.0578   1.3210   6.2761   1.6159   28.164   2.3451   24.674   3.2744 3.490131 4.027586 
1 1 1   -8   12   37 o   55.719   1.3752   31.459   1.0767   36.925   2.2395   26.398   2.0736   60.415   1.8534   51.023   2.0320 9.392731 2.750329 
1 1 1   -8   12   38 o   10.900   3.3127   0.0444   0.9410   0.7649   1.7725  -0.7711   2.0060   11.663   4.7730   10.136   4.5949 1.527170 6.625303 
1 1 1   -8   12   39 o   48.834   1.5707   24.388   1.0795   23.965   2.0337   24.868   2.3009   48.443   2.0990   49.225   2.3372 -0.7820015 3.141386 
1 1 1   -8   12   40 o   15.174   3.4732   2.6107   0.8489   2.3316   1.6189   2.9184   1.7848   14.456   4.7969   15.893   5.0243 -1.436216 6.946482 
1 1 1   -8   12   41 o   14.230   3.7979   1.9042   1.1020   0.4946   2.1443   3.3946   2.2671   11.721   5.0472   16.739   5.6765 -5.017996 7.595829 
1 1 1   -8   12   42 o   41.181   1.8810   17.825   1.0842   18.432   2.0337   17.133   2.3224   42.100   2.4153   40.261   2.8842 1.839066 3.761928 
1 1 1   -8   12   43 o   16.661   4.5389   3.4111   1.4090   2.0552   2.2579   5.6617   3.7478   13.899   5.4958   19.423   7.2250 -5.524028 9.077742 
1 1 1   -8   13    1 o  456.728   4.6677  2088.03   28.778  2086.11   48.946  2090.77   69.842  456.564   5.3603  456.892   7.6431 -0.3280029 9.335426 
1 1 1   -8   13    2 o  326.743   6.4534   0.0000   0.0000  ?   ?   1068.80   42.172  ?   ?   326.743   6.4534      ?      ? 
1 1 1   -8   13    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   13    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   13    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   13    7 o  351.379   3.6200  1221.15   16.990  1163.39   28.038  1309.98   43.119  341.004   4.1111  361.755   5.9596 -20.75116 7.240071 
1 1 1   -8   13    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   13    9 o  138.743   1.7519  190.338   3.1920  182.839   5.1640  202.475   8.3589  135.210   1.9096  142.275   2.9376 -7.064529 3.503726 
1 1 1   -8   13   10 o  275.627   2.8382  774.869   10.331  834.330   17.517  689.369   25.187  288.802   3.0326  262.453   4.7984 26.34833 5.676427 
1 1 1   -8   13   11 o  229.147   2.5375  530.377   8.0209  568.341   14.598  484.079   17.802  238.352   3.0623  219.942   4.0470 18.40979 5.075047 
1 1 1   -8   13   12 o  110.315   1.4579  121.483   2.2347  119.565   4.0120  123.894   5.0442  109.336   1.8347  111.293   2.2662 -1.956413 2.915788 
1 1 1   -8   13   13 o  341.194   2.9917  1161.01   14.376  1080.95   26.892  1252.96   30.889  328.616   4.0918  353.772   4.3657 -25.15652 5.983427 
1 1 1   -8   13   14 o  154.384   1.7219  238.075   3.7542  222.477   7.2223  254.960   7.8182  149.126   2.4215  159.642   2.4487 -10.51524 3.443812 
1 1 1   -8   13   15 o  150.528   1.6580  226.093   3.5196  202.829   6.6939  251.888   7.4219  142.383   2.3507  158.672   2.3388 -16.28845 3.315935 
1 1 1   -8   13   16 o  128.849   1.4919  166.118   2.7173  165.000   5.5173  167.203   5.3545  128.420   2.1481  129.277   2.0709 -0.8565826 2.983842 
1 1 1   -8   13   17 o  165.636   1.8549  273.902   4.3352  250.939   8.2575  299.283   9.1269  158.346   2.6074  172.926   2.6390 -14.57982 3.709821 
1 1 1   -8   13   18 o  121.216   1.3550  146.702   2.3158  130.139   4.4237  164.899   4.8599  114.050   1.9394  128.382   1.8927 -14.33232 2.709913 
1 1 1   -8   13   19 o  240.447   3.1525  579.004   15.160  579.004   15.160  ?   ?   240.447   3.1525  ?   ?       ?      ? 
1 1 1   -8   13   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   13   21 o   55.329   1.8290   30.711   1.4268   28.324   2.8785   33.058   2.8293   53.190   2.7058   57.469   2.4616 -4.278976 3.658019 
1 1 1   -8   13   22 o  143.392   2.2688  205.809   6.5065  205.809   6.5065  ?   ?   143.392   2.2688  ?   ?       ?      ? 
1 1 1   -8   13   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   13   24 o  291.272   4.0315   0.0000   0.0000  ?   ?   851.948   23.485  ?   ?   291.272   4.0315      ?      ? 
1 1 1   -8   13   25 o  126.042   2.1058  159.093   5.3084  159.093   5.3084  ?   ?   126.042   2.1058  ?   ?       ?      ? 
1 1 1   -8   13   26 o   83.038   1.7554   69.052   2.9153   69.052   2.9153  ?   ?    83.038   1.7554  ?   ?       ?      ? 
1 1 1   -8   13   27 o   26.130   1.8227   6.8512   0.6731   6.9550   1.3793   6.7523   1.3148   26.321   2.6202   25.938   2.5345 0.3832664 3.645440 
1 1 1   -8   13   28 o   74.467   1.1639   55.585   1.2240   59.753   2.4791   51.520   2.4177   77.229   1.6050   71.705   1.6859 5.524307 2.327709 
1 1 1   -8   13   29 o   75.974   1.2428   57.715   1.3310   64.988   2.8109   51.173   2.5283   80.509   1.7457   71.438   1.7695 9.070259 2.485699 
1 1 1   -8   13   30 o   21.146   2.1727   4.4477   0.6324   5.0319   1.5114   4.0274   1.0875   22.300   3.3889   19.992   2.7198 2.307835 4.345327 
1 1 1   -8   13   31 o  133.196   1.6322  177.523   3.0465  191.109   6.7430  166.327   5.5572  137.768   2.4472  128.623   2.1603 9.145309 3.264320 
1 1 1   -8   13   32 o   64.490   1.3701   41.963   1.2429   45.549   2.4361   38.228   2.5375   67.335   1.8089   61.645   2.0581 5.689499 2.740102 
1 1 1   -8   13   33 o  107.729   1.6060  117.086   2.4021  117.148   4.3284  117.009   5.3975  107.864   2.0064  107.594   2.5083 0.2704544 3.212047 
1 1 1   -8   13   34 o   92.577   1.5082   85.988   1.9576   79.457   3.5697   93.917   4.3346   88.758   2.0109   96.395   2.2484 -7.636269 3.016417 
1 1 1   -8   13   35 o   40.867   1.6474   16.701   0.9032   15.686   1.4961   18.248   2.2794   39.419   1.8977   42.315   2.6934 -2.896492 3.294758 
1 1 1   -8   13   36 o   25.858   2.7448   7.1784   0.9529   8.7767   1.8801   5.5357   1.9323   29.177   3.2218   22.539   4.4448 6.638197 5.489678 
1 1 1   -8   13   37 o   34.374   1.9950   12.091   0.9630   11.376   1.7756   12.939   2.1043   33.318   2.6647   35.430   2.9697 -2.112675 3.989910 
1 1 1   -8   13   38 o   42.777   1.7804   18.831   1.0049   19.000   1.6650   18.573   2.5344   43.252   1.9248   42.301   2.9956 0.9503860 3.560725 
1 1 1   -8   13   39 o   13.451   3.3393   1.6834   0.8416   2.9768   1.7388   0.4700   1.6312   16.156   4.9307   10.747   4.5047 5.408658 6.678638 
1 1 1   -8   13   40 o   18.397   3.0394   3.8202   0.7724   3.0904   1.3978   4.7217   1.7265   16.459   4.2251   20.336   4.3704 -3.877451 6.078823 
1 1 1   -8   13   41 f   16.225   3.3815   3.0692   0.8954   4.5189   1.7756   1.5944   1.8063   19.601   4.6029   12.849   4.9550 6.752327 6.763092 
1 1 1   -8   13   42 o   21.739   3.2762   5.6071   0.9746   5.2623   2.0490   5.9197   1.8586   20.823   4.9800   22.656   4.2583 -1.833725 6.552345 
1 1 1   -8   13   43 o   43.149   2.7379   20.785   1.6449   26.591   3.5697   15.824   3.0505   48.981   3.6439   37.317   4.0873 11.66442 5.475775 
1 1 1   -8   14    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   14    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   14    5 o   98.071   1.8327   96.288   1.9020   95.985   6.6724   96.409   2.6604   97.956   3.4058   98.185   1.3548 -0.2296066 3.665372 
1 1 1   -8   14    6 o  218.183   3.6333   0.0000   0.0000  ?   ?   476.215   15.855  ?   ?   218.183   3.6333      ?      ? 
1 1 1   -8   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   14    8 o  113.102   1.4462  128.025   2.3074  130.197   4.4605  125.697   4.7800  114.097   1.9547  112.107   2.1319 1.990570 2.892389 
1 1 1   -8   14    9 o  467.392   4.3787  2168.40   26.142  2114.86   41.217  2261.24   71.479  459.718   4.4829  475.065   7.5231 -15.34744 8.757451 
1 1 1   -8   14   10 o  201.852   2.1532  411.574   5.8674  431.315   10.153  384.547   13.901  207.656   2.4447  196.049   3.5452 11.60722 4.306394 
1 1 1   -8   14   11 o  344.970   3.3803  1191.46   15.075  1191.76   24.253  1190.99   39.832  345.114   3.5138  344.825   5.7756 0.2889404 6.760524 
1 1 1   -8   14   12 o  325.759   3.3024  1047.61   13.594  1008.74   21.132  1117.69   38.111  317.507   3.3278  334.011   5.7051 -16.50363 6.604732 
1 1 1   -8   14   13 o  169.090   1.7058  282.617   4.0273  326.003   9.1730  248.660   7.1793  180.518   2.5407  157.663   2.2768 22.85490 3.411607 
1 1 1   -8   14   14 f  191.397   2.0140  366.653   5.4397  364.133   11.283  368.999   10.503  190.757   2.9575  192.037   2.7347 -1.279892 4.028084 
1 1 1   -8   14   15 o  146.266   1.7100  212.585   3.5150  187.745   6.4727  242.104   7.6923  136.982   2.3626  155.549   2.4726 -18.56752 3.419907 
1 1 1   -8   14   16 o  175.422   1.8333  307.748   4.5236  311.507   9.6614  304.438   8.5064  176.421   2.7382  174.423   2.4384 1.997803 3.666553 
1 1 1   -8   14   17 o   51.009   1.0413   25.562   0.7391   31.743   1.7142   20.877   1.2995   56.333   1.5215   45.686   1.4222 10.64680 2.082651 
1 1 1   -8   14   18 o  393.879   4.7069   0.0000   0.0000  ?   ?   1556.24   37.079  ?   ?   393.879   4.7069      ?      ? 
1 1 1   -8   14   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   14   21 o  242.042   3.4833   0.0000   0.0000  ?   ?   587.056   16.862  ?   ?   242.042   3.4833      ?      ? 
1 1 1   -8   14   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   14   23 o   75.643   1.2300   57.192   1.3125   55.695   2.5037   58.841   2.7587   74.606   1.6779   76.680   1.7988 -2.074402 2.459905 
1 1 1   -8   14   24 o   14.613   2.9084   1.8723   0.7709  -0.4485   1.6620   3.8799   1.4377   9.9054   4.3541   19.321   3.8570 -9.416052 5.816761 
1 1 1   -8   14   25 o  152.161   3.5513   0.0000   0.0000  ?   ?   232.590   10.807  ?   ?   152.161   3.5513      ?      ? 
1 1 1   -8   14   26 o   96.021   1.2775   91.928   1.7276  103.486   3.7079   81.844   3.2348  101.645   1.8240   90.396   1.7892 11.24847 2.555028 
1 1 1   -8   14   27 o  100.152   1.3690   99.795   1.9255  117.148   4.2148   85.199   3.5451  108.107   1.9494   92.197   1.9226 15.90974 2.737926 
1 1 1   -8   14   28 o   33.712   1.3180   11.407   0.6265   12.663   1.2749   10.193   1.2319   35.542   1.7935   31.882   1.9319 3.660221 2.636065 
1 1 1   -8   14   29 o   36.684   1.5191   13.565   0.7669   18.518   1.6558   9.2928   1.4285   42.960   1.9271   30.408   2.3488 12.55215 3.038227 
1 1 1   -8   14   30 o   32.887   1.3234   11.057   0.5983   14.048   1.1981   8.0732   1.1950   37.429   1.6005   28.345   2.1080 9.083998 2.646737 
1 1 1   -8   14   31 o   84.651   1.2723   71.932   1.5224   72.131   3.1027   71.740   2.9891   84.760   1.8303   84.542   1.7678 0.2182007 2.544620 
1 1 1   -8   14   32 o   80.327   1.3375   64.209   1.4993   58.070   2.6757   72.032   3.4099   76.033   1.7596   84.622   2.0148 -8.589661 2.674976 
1 1 1   -8   14   33 o  137.303   1.6368  190.336   3.1776  196.807   6.4266  184.007   6.2853  139.619   2.3015  134.988   2.3281 4.631927 3.273665 
1 1 1   -8   14   34 o   49.838   1.5273   25.069   1.0704   24.616   2.0060   25.587   2.2948   49.386   2.0309   50.290   2.2815 -0.9039574 3.054530 
1 1 1   -8   14   35 f   39.550   1.6133   15.885   0.9009   14.905   1.8063   16.859   1.7971   38.314   2.3573   40.787   2.2031 -2.472916 3.226505 
1 1 1   -8   14   36 f   41.200   1.5360   17.150   0.8781   16.576   1.5636   17.885   2.0029   40.480   1.9314   41.921   2.3890 -1.440441 3.072025 
1 1 1   -8   14   37 f   21.139   2.7912   4.8181   0.7972   4.4237   1.4592   5.2931   1.7572   20.245   3.7448   22.032   4.1401 -1.787291 5.582448 
1 1 1   -8   14   38 o   40.103   1.7555   16.559   0.9908   17.646   1.9292   15.412   2.0367   41.524   2.3230   38.682   2.6327 2.842117 3.511041 
1 1 1   -8   14   39 o   15.849   3.2072   2.8259   0.7580   2.3685   1.4500   3.3270   1.5882   14.593   4.5127   17.106   4.5585 -2.512954 6.414393 
1 1 1   -8   14   40 o   10.598   2.9627   0.1123   0.7605   2.1105   1.6067  -1.6835   1.4438   13.860   4.7759   7.3354   3.5075 6.524450 5.925469 
1 1 1   -8   14   41 o   12.926   3.3465   1.7333   0.8166   2.2364   1.5544   1.1766   1.7203   13.961   4.7003   11.892   4.7648 2.068906 6.693000 
1 1 1   -8   14   42 o   64.042   1.8063   43.111   1.6317   45.592   3.2195   40.563   3.3085   66.048   2.4372   62.035   2.6667 4.012466 3.612628 
1 1 1   -8   14   43 o   46.073   2.6815   22.722   1.6510   17.931   2.6450   30.680   4.3930   40.564   3.2603   51.582   4.2583 -11.01735 5.363032 
1 1 1   -8   15    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   15    2 o  350.904   4.3676  1229.46   21.590  1171.13   40.584  1295.77   46.132  342.048   5.9325  359.759   6.4115 -17.71063 8.735143 
1 1 1   -8   15    3 o  395.076   4.9187  1561.15   27.451  1491.68   52.940  1635.96   57.013  385.966   6.8581  404.186   7.0528 -18.21967 9.837477 
1 1 1   -8   15    4 o  368.345   5.8543   0.0000   0.0000  ?   ?   1358.10   43.128  ?   ?   368.345   5.8543      ?      ? 
1 1 1   -8   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   15    6 o  237.824   3.9546   0.0000   0.0000  ?   ?   565.865   18.810  ?   ?   237.824   3.9546      ?      ? 
1 1 1   -8   15    7 o  414.912   4.2017  1728.32   24.110  1764.68   43.300  1682.64   54.402  419.907   5.1559  409.918   6.6357 9.988770 8.403330 
1 1 1   -8   15    8 o  380.806   3.6565  1434.73   17.570  1391.23   27.332  1513.02   49.198  372.906   3.6647  388.707   6.3284 -15.80145 7.312917 
1 1 1   -8   15    9 o  134.643   1.5637  183.320   2.9242  204.183   5.5204  159.821   6.2177  142.882   1.9318  126.405   2.4594 16.47718 3.127413 
1 1 1   -8   15   10 o  373.277   3.5556  1405.29   17.531  1444.42   29.196  1346.49   43.877  379.921   3.8424  366.633   5.9838 13.28839 7.111276 
1 1 1   -8   15   11 o  161.735   1.7414  260.721   3.6243  257.888   5.7815  265.482   9.7137  160.575   1.8003  162.896   2.9815 -2.321671 3.482892 
1 1 1   -8   15   12 o  215.465   2.3572  467.242   7.0642  492.162   13.038  437.772   15.418  221.788   2.9392  209.142   3.6861 12.64590 4.714470 
1 1 1   -8   15   13 o  244.438   2.7121  586.658   8.7074  547.925   13.984  650.578   23.077  234.002   2.9880  254.874   4.5271 -20.87239 5.424255 
1 1 1   -8   15   14 o  149.628   1.7423  222.705   3.6547  241.272   8.0855  207.391   6.6693  155.281   2.6035  143.975   2.3161 11.30580 3.484634 
1 1 1   -8   15   15 o  157.787   1.7030  248.794   3.7950  231.122   7.3236  267.801   7.8766  151.979   2.4094  163.595   2.4074 -11.61591 3.405980 
1 1 1   -8   15   16 o  155.339   1.5867  240.920   3.4788  223.092   6.6417  260.530   7.3052  149.318   2.2240  161.360   2.2636 -12.04164 3.173356 
1 1 1   -8   15   17 o  122.356   1.3890  148.872   2.3812  161.532   5.2838  138.486   4.3346  127.059   2.0793  117.653   1.8421 9.405205 2.777913 
1 1 1   -8   15   18 o  114.866   1.9269   0.0000   0.0000  ?   ?   132.013   4.4267  ?   ?   114.866   1.9269      ?      ? 
1 1 1   -8   15   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   15   20 o  356.361   4.6698  1274.16   23.462  1182.53   44.246  1377.61   49.948  342.816   6.4533  369.906   6.7514 -27.08987 9.339514 
1 1 1   -8   15   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   15   22 o   57.306   1.1546   32.539   0.9263   39.899   2.0552   26.499   1.6865   63.149   1.6272   51.464   1.6386 11.68563 2.309281 
1 1 1   -8   15   23 o  246.304   3.5253   0.0000   0.0000  ?   ?   608.474   17.366  ?   ?   246.304   3.5253      ?      ? 
1 1 1   -8   15   24 f   79.689   1.3549   63.360   1.5171   60.423   2.8109   66.804   3.2963   77.695   1.8089   81.684   2.0177 -3.989586 2.709845 
1 1 1   -8   15   25 o   88.992   1.5652   80.879   1.9165  100.316   3.7755   60.841   3.8922  100.084   1.8862   77.899   2.4982 22.18439 3.130301 
1 1 1   -8   15   26 o   65.893   1.2237   43.419   1.1387   40.535   2.1903   46.541   2.3716   63.618   1.7215   68.167   1.7395 -4.549057 2.447336 
1 1 1   -8   15   27 o   71.101   1.2665   49.672   1.2283   57.204   3.0259   44.526   2.0675   75.530   2.0031   66.673   1.5505 8.856880 2.533071 
1 1 1   -8   15   28 o   68.014   1.2150   46.122   1.1520   59.253   2.5190   35.058   2.1228   76.894   1.6380   59.134   1.7949 17.76000 2.429935 
1 1 1   -8   15   29 o   44.582   1.1672   20.029   0.7227   20.920   1.3240   18.957   1.5913   45.693   1.4488   43.471   1.8303 2.222256 2.334322 
1 1 1   -8   15   30 o   32.059   1.5807   10.370   0.7133   11.259   1.4039   9.4525   1.4500   33.471   2.0972   30.648   2.3656 2.823004 3.161355 
1 1 1   -8   15   31 o   39.624   1.3559   15.699   0.7565   17.618   1.6282   14.033   1.4131   41.872   1.9442   37.375   1.8905 4.497387 2.711777 
1 1 1   -8   15   32 o   34.734   1.4755   12.138   0.7226   10.749   1.3978   13.624   1.4961   32.673   2.1390   36.796   2.0329 -4.123619 2.950963 
1 1 1   -8   15   33 o   38.179   1.5360   14.603   0.8241   12.776   1.5176   16.773   1.8033   35.592   2.1319   40.767   2.2117 -5.175350 3.071907 
1 1 1   -8   15   34 o   48.148   1.4413   23.387   0.9806   24.468   2.0214   22.367   1.9046   49.225   2.0532   47.070   2.0232 2.154404 2.882524 
1 1 1   -8   15   35 o   22.922   2.8402   5.4489   0.8639   4.8015   1.4469   6.4082   2.1443   21.574   3.3534   24.269   4.5849 -2.695007 5.680368 
1 1 1   -8   15   36 o   33.385   2.1823   11.534   1.0119   11.956   1.8524   11.025   2.2303   34.175   2.7102   32.595   3.4212 1.580418 4.364597 
1 1 1   -8   15   37 o   22.789   2.9042   5.4377   0.8907   3.3085   1.5176   8.4634   2.1565   17.250   4.3873   28.328   3.8063 -11.07880 5.808342 
1 1 1   -8   15   38 o   20.565   3.1363   4.9263   0.8543   5.9013   1.4162   3.4437   2.1535   23.826   2.9719   17.303   5.5238 6.523865 6.272542 
1 1 1   -8   15   39 o   53.624   1.6160   29.508   1.2219   28.834   2.5344   30.136   2.3593   52.969   2.3924   54.280   2.1733 -1.311131 3.232095 
1 1 1   -8   15   40 o   22.339   2.8075   5.4667   0.8624   4.5988   1.5636   6.5341   1.9231   20.222   4.0087   24.455   3.9318 -4.233189 5.615013 
1 1 1   -8   15   41 o   16.753   3.4716   3.4059   0.8748   3.4744   1.6650   3.3300   1.8432   17.000   4.7280   16.505   5.0846 0.4951229 6.943147 
1 1 1   -8   15   42 o   17.464   3.4459   3.7994   0.9131   4.5281   1.5821   2.8047   2.1596   19.717   4.1433   15.210   5.5072 4.506733 6.891779 
1 1 1   -8   15   43 o   18.150   4.5862   4.1890   1.8285   7.5909   3.2225  -0.2734   4.2271   22.811   6.6548   13.489   6.3122 9.322665 9.172315 
1 1 1   -8   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   16    5 o  233.061   3.7415   0.0000   0.0000  ?   ?   543.406   17.440  ?   ?   233.061   3.7415      ?      ? 
1 1 1   -8   16    6 o  505.026   5.1489  2544.08   34.782  2611.46   86.809  2499.04   58.036  510.422   8.5036  499.629   5.8079 10.79358 10.29773 
1 1 1   -8   16    7 o   88.586   1.2126   78.291   1.5153   73.731   2.8723   83.383   3.2072   85.862   1.6726   91.309   1.7562 -5.446915 2.425273 
1 1 1   -8   16    8 o   99.149   1.1979   99.081   1.6608  110.623   3.2133   86.735   3.4376  105.172   1.5276   93.125   1.8457 12.04726 2.395870 
1 1 1   -8   16    9 o  138.893   1.5605  191.289   2.8124  186.068   4.5035  199.972   7.4895  136.398   1.6509  141.388   2.6486 -4.989838 3.120963 
1 1 1   -8   16   10 o  200.857   2.1827  405.660   6.1017  424.627   11.253  383.192   13.329  206.023   2.7309  195.691   3.4057 10.33192 4.365435 
1 1 1   -8   16   11 o  166.471   1.8246  281.638   4.0325  300.039   6.8536  255.335   9.7966  173.196   1.9786  159.747   3.0663 13.44923 3.649239 
1 1 1   -8   16   12 o   67.767   1.0193   46.440   0.9577   51.290   1.7910   40.867   2.0582   71.613   1.2505   63.921   1.6100 7.691826 2.038542 
1 1 1   -8   16   13 o  166.021   1.7991  274.955   3.9771  271.672   6.6048  279.923   9.9963  164.797   2.0039  167.246   2.9885 -2.449020 3.598173 
1 1 1   -8   16   14 o  255.495   2.4328  653.181   8.7851  622.233   17.145  685.704   18.017  249.292   3.4387  261.698   3.4424 -12.40541 4.865660 
1 1 1   -8   16   15 o   19.963   1.8424   4.2396   0.4677   6.0979   0.9431   2.4115   0.9277   24.689   1.9100   15.237   3.1512 9.451674 3.684890 
1 1 1   -8   16   16 o  122.360   1.4610  149.716   2.5259  146.292   4.9029  153.354   5.2101  120.919   2.0273  123.801   2.1042 -2.881912 2.921964 
1 1 1   -8   16   17 o   62.659   0.9297   38.882   0.8165   32.821   1.4838   46.298   1.8155   57.283   1.2951   68.034   1.3343 -10.75113 1.859486 
1 1 1   -8   16   18 o   56.079   0.9869   31.222   0.7746   34.354   1.7326   28.689   1.4008   58.603   1.4783   53.556   1.3078 5.047184 1.973749 
1 1 1   -8   16   19 o   96.925   1.6543   94.029   2.2671   91.739   4.5312   96.322   4.5373   95.743   2.3663   98.107   2.3124 -2.364319 3.308617 
1 1 1   -8   16   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   16   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   16   22 o   66.414   1.6236   0.0000   0.0000  ?   ?    44.132   2.1565  ?   ?    66.414   1.6236      ?      ? 
1 1 1   -8   16   23 o   33.208   1.3844   11.255   0.6160   16.589   1.3240   6.6140   1.1520   40.715   1.6260   25.701   2.2412 15.01443 2.768870 
1 1 1   -8   16   24 o  128.857   2.3507  166.342   6.0580  166.342   6.0580  ?   ?   128.857   2.3507  ?   ?       ?      ? 
1 1 1   -8   16   25 o   55.734   1.2133   31.130   0.9529   31.645   1.8278   30.569   1.9907   56.219   1.6256   55.248   1.8016 0.9710579 2.426585 
1 1 1   -8   16   26 o  130.886   1.6294  170.624   2.9957  200.688   6.5372  145.195   5.5296  141.453   2.3107  120.319   2.2979 21.13380 3.258803 
1 1 1   -8   16   27 o   33.747   1.5668   11.438   0.7443   13.087   1.5329   9.8826   1.4469   36.118   2.1221   31.377   2.3057 4.740400 3.133629 
1 1 1   -8   16   28 o  108.368   1.5334  117.722   2.3435  113.744   4.4513  122.146   4.9490  106.453   2.0908  110.283   2.2438 -3.830582 3.066874 
1 1 1   -8   16   29 o   39.843   1.4510   15.886   0.8136   16.948   1.7541   14.967   1.5176   41.074   2.1353   38.612   1.9651 2.462147 2.901945 
1 1 1   -8   16   30 o   47.424   1.2907   22.837   0.8502   25.728   1.6159   19.627   1.7940   50.649   1.5952   44.198   2.0295 6.450718 2.581387 
1 1 1   -8   16   31 o   51.714   1.3287   26.818   0.9686   30.327   2.0337   23.627   1.8493   54.941   1.8508   48.487   1.9070 6.454308 2.657466 
1 1 1   -8   16   32 o   32.800   1.8497   10.782   0.8442   9.9871   1.4991   11.806   1.9323   31.459   2.3827   34.140   2.8299 -2.681211 3.699411 
1 1 1   -8   16   33 o   77.325   1.5999   60.436   1.7448   59.523   3.6250   61.283   3.3638   76.726   2.3623   77.923   2.1584 -1.196907 3.199856 
1 1 1   -8   16   34 o   12.202   3.2410   1.0731   0.7916   1.7879   1.3578   0.0737   1.8985   13.290   4.3930   11.114   4.7664 2.176002 6.482063 
1 1 1   -8   16   35 o   26.891   2.1887   7.3142   0.8195   6.2423   1.4438   8.7214   1.8954   24.686   2.9244   29.096   3.2572 -4.409912 4.377436 
1 1 1   -8   16   36 o   36.402   1.8787   13.607   0.9203   13.821   1.5698   13.305   2.2241   36.899   2.1272   35.905   3.0972 0.9936981 3.757360 
1 1 1   -8   16   37 o   33.708   2.0464   11.528   0.9417   10.368   1.5913   13.210   2.3071   31.806   2.5015   35.610   3.2393 -3.803789 4.092807 
1 1 1   -8   16   38 o   60.710   1.7073   38.181   1.4421   41.693   2.7156   34.204   3.0751   63.895   2.1251   57.525   2.6728 6.369839 3.414647 
1 1 1   -8   16   39 o   28.093   2.5269   8.4085   0.9792   8.3896   1.7418   8.4326   2.2364   28.281   3.0795   27.905   4.0071 0.3754234 5.053762 
1 1 1   -8   16   40 o   40.943   1.7220   17.374   0.9967   17.526   1.9692   17.219   2.0183   41.149   2.3927   40.737   2.4772 0.4117775 3.444078 
1 1 1   -8   16   41 o   22.893   2.4716   5.6477   0.7938   5.1333   1.4500   6.2699   1.7541   21.836   3.3201   23.949   3.6622 -2.112906 4.943171 
1 1 1   -8   16   42 o   71.597   1.6962   54.128   1.6876   46.565   3.5359   61.034   3.2287   66.401   2.6625   76.793   2.1022 -10.39184 3.392381 
1 1 1   -8   17    1 f  753.109   12.668   0.0000   0.0000  ?   ?   5699.91  190.802  ?   ?   753.109   12.668      ?      ? 
1 1 1   -8   17    2 o  349.114   6.2410   0.0000   0.0000  ?   ?   1220.29   43.576  ?   ?   349.114   6.2410      ?      ? 
1 1 1   -8   17    3 o   75.265   1.7975   55.726   1.8510   50.627   3.1427   63.034   4.5035   71.147   2.2086   79.384   2.8366 -8.237183 3.594977 
1 1 1   -8   17    4 o  566.005   6.8970  3211.94   55.023  3176.60  104.724  3251.06  115.937  562.807   9.3038  569.204   10.184 -6.397156 13.79409 
1 1 1   -8   17    5 o  236.158   2.5462  535.275   6.8976  621.216   22.853  498.121   9.8795  249.150   4.5861  223.167   2.2135 25.98283 5.092343 
1 1 1   -8   17    6 o  328.334   3.3627  1098.59   13.858  1008.82   37.395  1151.44   22.017  317.407   5.8908  339.260   3.2449 -21.85306 6.725336 
1 1 1   -8   17    7 o   93.636   1.1098   85.634   1.3725   78.425   2.2088   97.465   3.6250   88.555   1.2471   98.717   1.8360 -10.16237 2.219528 
1 1 1   -8   17    8 o  270.140   2.7009  724.857   9.1899  710.811   14.319  750.025   25.657  266.563   2.6858  273.718   4.6868 -7.154755 5.401823 
1 1 1   -8   17    9 o  125.399   1.5747  159.458   2.7277  178.680   5.0903  137.266   5.8767  133.658   1.9042  117.140   2.5084 16.51746 3.149323 
1 1 1   -8   17   10 o  376.628   3.7058  1416.05   17.628  1403.31   27.630  1438.51   48.700  374.453   3.6893  378.803   6.4282 -4.349243 7.411666 
1 1 1   -8   17   11 o  261.746   2.6237  687.788   8.9685  694.695   14.641  676.869   23.147  263.501   2.7782  259.991   4.4516 3.510345 5.247389 
1 1 1   -8   17   12 o  197.542   1.9951  388.314   5.2565  379.634   8.7214  401.483   13.231  194.802   2.2385  200.281   3.3031 -5.478973 3.990194 
1 1 1   -8   17   13 o   61.601   0.9883   38.047   0.8562   39.659   1.6404   36.286   1.7910   62.970   1.3026   60.232   1.4867 2.738873 1.976624 
1 1 1   -8   17   14 o  123.478   1.4275  153.861   2.4183  162.503   4.3223  142.885   5.4897  127.456   1.6956  119.499   2.2969 7.956886 2.855004 
1 1 1   -8   17   15 o  118.610   1.4074  140.816   2.3593  135.693   4.7339  145.904   4.7032  116.458   2.0325  120.763   1.9473 -4.304932 2.814766 
1 1 1   -8   17   16 o   49.050   1.1156   23.625   0.7489   34.385   1.7510   15.584   1.3087   58.630   1.4933   39.470   1.6578 19.16022 2.231218 
1 1 1   -8   17   17 o  159.947   1.6787  255.865   3.7918  261.845   7.8735  250.309   7.3144  161.745   2.4339  158.149   2.3125 3.596146 3.357340 
1 1 1   -8   17   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   17   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   17   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   17   21 o  247.751   3.4353   0.0000   0.0000  ?   ?   615.226   17.022  ?   ?   247.751   3.4353      ?      ? 
1 1 1   -8   17   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   17   23 o   51.732   1.7310   0.0000   0.0000  ?   ?    26.785   1.7910  ?   ?    51.732   1.7310      ?      ? 
1 1 1   -8   17   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   17   25 o  123.495   2.3370  152.927   5.7723  152.927   5.7723  ?   ?   123.495   2.3370  ?   ?       ?      ? 
1 1 1   -8   17   26 o   43.662   1.2826   18.903   0.7842   15.661   1.4223   22.886   1.7480   39.534   1.7989   47.790   1.8288 -8.255653 2.565260 
1 1 1   -8   17   27 o   37.767   1.6075   15.053   0.7957   18.920   1.4500   10.350   1.7633   43.453   1.6685   32.081   2.7483 11.37184 3.215063 
1 1 1   -8   17   28 o   79.984   1.2580   64.166   1.4214   63.808   2.9184   64.506   2.7709   79.760   1.8295   80.208   1.7273 -0.4477081 2.516090 
1 1 1   -8   17   29 o   84.035   1.3457   70.911   1.5947   71.298   3.0628   70.490   3.3270   84.288   1.8168   83.781   1.9855 0.5077438 2.691325 
1 1 1   -8   17   30 o   52.688   1.2748   27.794   0.9467   31.387   1.9968   24.554   1.8002   55.920   1.7854   49.457   1.8200 6.462822 2.549512 
1 1 1   -8   17   31 o   25.485   2.4761   6.9673   0.7412   7.6308   1.1704   5.8214   2.0214   27.535   2.1253   23.435   4.4730 4.100185 4.952243 
1 1 1   -8   17   32 o   41.087   1.5177   17.128   0.8719   18.610   1.6620   15.492   1.8340   43.000   1.9325   39.173   2.3409 3.826427 3.035494 
1 1 1   -8   17   33 o   68.250   1.3333   47.038   1.2755   48.344   2.3931   45.549   2.7310   69.308   1.7264   67.192   2.0322 2.116081 2.666538 
1 1 1   -8   17   34 o   32.148   1.9478   10.547   0.8847   9.9379   1.7572   11.164   1.7818   31.200   2.8160   33.097   2.6917 -1.897432 3.895552 
1 1 1   -8   17   35 o   14.523   3.6662   2.0378   0.9497   1.7050   1.7818   2.4177   2.0337   13.627   4.9955   15.420   5.3674 -1.793495 7.332404 
1 1 1   -8   17   36 o   30.120   2.0816   9.3687   0.8831   10.159   1.7480   8.5617   1.7848   31.455   2.7785   28.785   3.1003 2.670490 4.163130 
1 1 1   -8   17   37 o   28.152   2.2555   8.3130   0.8871   9.0163   1.6896   7.5356   1.8678   29.526   2.8612   26.778   3.4875 2.747561 4.510997 
1 1 1   -8   17   38 o   35.563   2.1361   13.206   1.0730   13.114   2.2026   13.293   2.0920   35.397   3.1113   35.728   2.9277 -0.3310089 4.272200 
1 1 1   -8   17   39 o   37.152   2.1496   14.226   1.0947   12.543   1.8586   16.638   2.6634   34.735   2.6753   39.569   3.3655 -4.833996 4.299289 
1 1 1   -8   17   40 o   8.4416   2.7440  -1.1165   0.7713  -2.2057   1.4807   0.0676   1.6097   6.9813   3.3858   9.9019   4.3192 -2.920541 5.488084 
1 1 1   -8   17   41 o   17.208   3.2166   3.1355   1.0492  -0.6697   2.1780   6.6724   2.0244   10.359   4.7222   24.056   4.3689 -13.69722 6.433203 
1 1 1   -8   17   42 o   14.692   3.6793   2.5813   0.9616   2.8293   1.8217   2.3040   2.0367   15.206   5.0884   14.178   5.3158 1.028305 7.358627 
1 1 1   -8   18    1 o  387.465   4.5805  1502.28   25.049  1469.33   48.031  1538.19   52.353  383.047   6.2695  391.883   6.6797 -8.835815 9.161069 
1 1 1   -8   18    2 o  264.175   3.6612  699.463   13.650  728.807   26.785  668.967   27.835  269.843   4.9630  258.508   5.3839 11.33560 7.322402 
1 1 1   -8   18    3 o  148.052   2.1805  218.976   4.5596  204.214   8.7951  234.867   9.4679  142.878   3.0778  153.226   3.0895 -10.34799 4.360993 
1 1 1   -8   18    4 o  182.716   2.4824  332.551   6.3850  362.373   13.784  306.816   11.895  190.311   3.6214  175.122   3.3962 15.18991 4.964748 
1 1 1   -8   18    5 o  389.219   4.9278  1515.12   27.068  1436.42   51.591  1601.98   56.946  378.625   6.8130  399.813   7.1215 -21.18848 9.855586 
1 1 1   -8   18    6 o  378.525   4.2172  1433.52   20.975  1442.90   53.910  1427.54   34.333  379.405   7.1046  377.644   4.5456 1.760040 8.434358 
1 1 1   -8   18    7 o  319.566   3.0685  1026.53   12.818  1041.31   20.979  1003.30   32.950  322.606   3.2514  316.527   5.2050 6.078644 6.137064 
1 1 1   -8   18    8 o   84.366   1.0386   71.332   1.2014   72.220   2.1105   70.158   2.7894   84.978   1.2418   83.754   1.6652 1.224426 2.077241 
1 1 1   -8   18    9 o  359.373   3.4146  1298.58   15.813  1314.73   25.458  1272.10   41.736  362.456   3.5118  356.290   5.8570 6.165253 6.829197 
1 1 1   -8   18   10 o  231.034   2.3246  532.305   6.9511  526.525   11.158  541.857   18.438  229.415   2.4317  232.653   3.9626 -3.238190 4.649233 
1 1 1   -8   18   11 o  291.272   2.8680  851.742   10.977  859.714   18.048  839.368   28.017  293.097   3.0788  289.447   4.8397 3.650787 5.736012 
1 1 1   -8   18   12 o  221.851   2.3488  494.826   6.8229  502.213   11.191  483.287   17.480  224.033   2.4977  219.669   3.9786 4.364471 4.697663 
1 1 1   -8   18   13 o  197.856   2.2787  390.995   6.1945  385.315   10.832  398.582   14.469  196.212   2.7602  199.501   3.6263 -3.288727 4.557332 
1 1 1   -8   18   14 o  142.948   1.8143  204.009   3.6536  233.094   7.7046  177.777   6.9489  152.616   2.5242  133.279   2.6069 19.33733 3.628672 
1 1 1   -8   18   15 o  119.542   1.3586  142.473   2.2859  151.926   4.9275  134.292   4.2639  123.226   1.9994  115.859   1.8401 7.366943 2.717281 
1 1 1   -8   18   16 o   85.843   1.1355   73.698   1.3781   72.324   2.7064   75.123   2.8078   85.028   1.5915   86.657   1.6201 -1.628891 2.271007 
1 1 1   -8   18   17 o   86.735   1.1436   74.506   1.3845   67.366   2.4730   83.589   3.1457   82.063   1.5067   91.407   1.7207 -9.344002 2.287184 
1 1 1   -8   18   18 o   75.621   1.6781   57.054   1.7897   52.341   3.3853   62.340   3.7970   72.319   2.3406   78.924   2.4055 -6.604584 3.356276 
1 1 1   -8   18   19 o  123.735   1.6080  152.295   2.7916  166.505   6.1594  140.516   5.1057  128.976   2.3878  118.494   2.1544 10.48193 3.216059 
1 1 1   -8   18   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   18   21 o  114.450   2.3352   0.0000   0.0000  ?   ?   131.137   5.3453  ?   ?   114.450   2.3352      ?      ? 
1 1 1   -8   18   22 o   45.703   1.6535   20.902   1.5114   20.902   1.5114  ?   ?    45.703   1.6535  ?   ?       ?      ? 
1 1 1   -8   18   23 o  121.778   2.4734  148.583   6.0242  148.583   6.0242  ?   ?   121.778   2.4734  ?   ?       ?      ? 
1 1 1   -8   18   24 o  146.744   2.2965  215.839   6.7400  215.839   6.7400  ?   ?   146.744   2.2965  ?   ?       ?      ? 
1 1 1   -8   18   25 o   56.013   1.3013   31.452   1.0298   30.253   2.0767   32.631   2.0429   54.950   1.8896   57.075   1.7897 -2.124149 2.602576 
1 1 1   -8   18   26 o   82.406   1.7838   68.057   2.9399   68.057   2.9399  ?   ?    82.406   1.7838  ?   ?       ?      ? 
1 1 1   -8   18   27 o   88.255   1.3198   77.973   1.6445   84.348   3.4314   72.106   3.1580   91.712   1.8708   84.797   1.8621 6.915054 2.639534 
1 1 1   -8   18   28 o  107.537   1.5075  116.111   2.2910  114.794   4.4698  117.495   4.7002  106.921   2.0902  108.153   2.1729 -1.232201 3.015066 
1 1 1   -8   18   29 o   49.743   1.4968   24.870   1.0529   24.954   2.0920   24.785   2.1197   49.829   2.0992   49.656   2.1343 0.1731491 2.993666 
1 1 1   -8   18   30 o   66.870   1.2024   45.014   1.1296   47.195   2.1596   42.621   2.3685   68.591   1.5743   65.149   1.8178 3.442574 2.404701 
1 1 1   -8   18   31 o   46.294   1.6072   21.670   1.0459   24.644   2.1105   18.748   2.0736   49.475   2.1329   43.114   2.4048 6.360859 3.214377 
1 1 1   -8   18   32 o   50.216   1.5853   25.632   1.1137   28.385   2.1504   22.674   2.3101   53.076   2.0258   47.357   2.4391 5.719219 3.170640 
1 1 1   -8   18   33 o   32.384   1.9959   10.831   0.8915   8.0087   1.7633   13.716   1.8033   27.984   3.1506   36.784   2.4511 -8.800039 3.991775 
1 1 1   -8   18   34 o   42.515   1.5982   18.357   0.9543   15.363   1.8463   21.559   1.9753   38.891   2.3736   46.138   2.1406 -7.246716 3.196327 
1 1 1   -8   18   35 f   21.960   2.2875   4.9528   0.7066   4.4667   1.3087   5.5235   1.5360   20.815   3.1436   23.106   3.3238 -2.290813 4.574947 
1 1 1   -8   18   36 o   19.664   3.0687   4.2446   0.8175   4.0704   1.4500   4.4698   1.8739   19.354   3.8827   19.975   4.7531 -0.6201363 6.137396 
1 1 1   -8   18   37 o   43.933   1.7813   19.850   1.1023   20.235   2.1135   19.430   2.3040   44.443   2.3778   43.424   2.6529 1.019608 3.562581 
1 1 1   -8   18   38 f   9.3652   3.0700  -1.7206   1.0140  -0.2673   1.9261  -3.3362   2.1412   10.450   4.6308   8.2800   4.0319 2.170497 6.140077 
1 1 1   -8   18   39 o   41.170   1.7848   17.577   1.0391   17.344   2.0736   17.811   2.0828   40.890   2.5356   41.450   2.5124 -0.5603333 3.569534 
1 1 1   -8   18   40 o   23.065   3.3258   6.2678   1.0488   5.8061   2.0613   6.7461   2.1350   22.103   4.7975   24.026   4.6075 -1.922939 6.651649 
1 1 1   -8   18   41 o   44.690   1.7868   20.892   1.1280   19.449   2.1934   22.419   2.3224   43.088   2.5453   46.292   2.5085 -3.203934 3.573634 
1 1 1   -8   18   42 o   13.543   3.9556   1.6898   1.1500   1.0445   1.8586   2.7371   3.0167   11.731   4.8558   15.355   6.2457 -3.623701 7.911278 
1 1 1   -8   19    1 o   62.829   1.7163   39.459   1.5192   40.013   3.2133   38.962   2.8815   63.247   2.5403   62.412   2.3085 0.8342972 3.432516 
1 1 1   -8   19    2 o  136.201   2.0586  185.139   3.9558  167.949   7.5448  204.085   8.3159  129.570   2.9115  142.831   2.9111 -13.26062 4.117181 
1 1 1   -8   19    3 o  180.643   2.7781  326.368   7.0935  315.178   13.842  338.129   14.549  177.469   3.8999  183.816   3.9575 -6.346100 5.556197 
1 1 1   -8   19    4 o  189.051   2.5359  357.652   6.7785  359.700   13.425  355.562   13.692  189.599   3.5403  188.503   3.6318 1.096771 5.071792 
1 1 1   -8   19    5 o  246.631   3.1802  608.856   11.091  598.594   21.974  619.315   22.395  244.533   4.4930  248.729   4.5019 -4.195801 6.360357 
1 1 1   -8   19    6 o   86.910   1.3312   81.060   1.3615   59.646   3.7386   93.324   2.1412   77.218   2.4208   96.601   1.1083 -19.38293 2.662439 
1 1 1   -8   19    7 o  126.272   1.3666  158.273   2.2481  154.362   3.6188  164.687   5.9351  124.235   1.4564  128.310   2.3128 -4.075485 2.733175 
1 1 1   -8   19    8 o  349.280   3.3166  1232.95   15.146  1272.51   24.951  1171.83   38.544  356.585   3.4986  341.975   5.6356 14.60983 6.633214 
1 1 1   -8   19    9 o  298.934   2.9248  891.545   11.235  882.222   17.901  907.259   30.173  296.927   3.0143  300.941   5.0131 -4.013855 5.849572 
1 1 1   -8   19   10 o  190.223   2.0558  361.805   5.0525  360.898   8.1162  363.301   13.385  189.938   2.1365  190.509   3.5129 -0.5708008 4.111589 
1 1 1   -8   19   11 o  253.862   2.6894  644.010   8.6902  640.235   13.735  650.514   23.661  252.938   2.7151  254.785   4.6432 -1.847168 5.378770 
1 1 1   -8   19   12 o   88.454   1.2541   74.811   1.4091   65.870   2.1535   91.736   4.0765   81.152   1.3268   95.755   2.1286 -14.60278 2.508281 
1 1 1   -8   19   13 o  219.513   2.3519  479.386   6.6721  469.899   10.663  495.246   17.827  216.695   2.4604  222.332   4.0091 -5.637024 4.703815 
1 1 1   -8   19   14 o  164.909   1.9663  274.031   4.4812  287.862   8.1224  257.009   9.9963  169.602   2.3945  160.215   3.1196 9.387375 3.932680 
1 1 1   -8   19   15 o   72.591   1.1786   52.196   1.1212   50.445   1.8125   55.035   2.9399   71.017   1.2761   74.165   1.9820 -3.148300 2.357273 
1 1 1   -8   19   16 o  271.648   3.7720  739.510   20.493  739.510   20.493  ?   ?   271.648   3.7720  ?   ?       ?      ? 
1 1 1   -8   19   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   19   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   19   19 o   78.712   1.8324   0.0000   0.0000  ?   ?    61.993   2.8846  ?   ?    78.712   1.8324      ?      ? 
1 1 1   -8   19   20 o  237.436   3.4034  565.042   16.162  565.042   16.162  ?   ?   237.436   3.4034  ?   ?       ?      ? 
1 1 1   -8   19   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   19   22 o   29.471   1.8626   8.7111   0.7611   11.465   1.6374   6.3191   1.4223   33.832   2.4199   25.109   2.8323 8.722200 3.725271 
1 1 1   -8   19   23 o  134.447   2.5774  183.172   4.8289  200.807   9.1392  163.415   10.239  141.437   3.2308  127.458   4.0166 13.97844 5.154747 
1 1 1   -8   19   24 o   23.903   2.1668   6.0450   0.6708   8.0425   1.3087   3.9444   1.3763   28.322   2.3103   19.483   3.6665 8.839108 4.333661 
1 1 1   -8   19   25 o   8.2296   2.5540  -0.4070   0.5746  -0.9032   1.0568   0.1843   1.2595   6.9302   3.2092   9.5290   3.9741 -2.598840 5.108077 
1 1 1   -8   19   26 o   70.916   1.6201   50.387   2.2979   50.387   2.2979  ?   ?    70.916   1.6201  ?   ?       ?      ? 
1 1 1   -8   19   27 o   15.560   2.8024   2.5338   0.6129   2.3747   1.1151   2.7279   1.3609   15.024   3.7249   16.096   4.1880 -1.071583 5.604851 
1 1 1   -8   19   28 o   38.685   1.4871   15.106   0.8055   16.063   1.5268   14.036   1.7050   40.005   1.9082   37.366   2.2815 2.639511 2.974295 
1 1 1   -8   19   29 o   42.333   1.3279   17.904   0.7804   17.212   1.3885   18.791   1.7818   41.421   1.6761   43.244   2.0601 -1.822891 2.655831 
1 1 1   -8   19   30 f   69.587   1.3201   48.606   1.2911   57.287   2.7126   40.722   2.4637   75.522   1.7959   63.651   1.9353 11.87025 2.640218 
1 1 1   -8   19   31 o   49.368   1.2478   24.165   0.8605   20.377   1.5360   28.990   1.9569   45.036   1.7053   53.701   1.8220 -8.664688 2.495549 
1 1 1   -8   19   32 o   20.447   2.6886   4.3064   0.7858   1.0537   1.3548   8.7982   1.8708   11.524   4.3325   29.371   3.1849 -17.84726 5.377160 
1 1 1   -8   19   33 o   23.379   2.4784   5.7370   0.7823   6.0764   1.4346   5.3299   1.7203   24.400   2.9398   22.358   3.9909 2.041618 4.956805 
1 1 1   -8   19   34 f   32.616   1.6184   10.965   0.7267   12.460   1.3578   9.2436   1.5636   35.114   1.9335   30.118   2.5958 4.995737 3.236770 
1 1 1   -8   19   35 o   40.747   1.7396   16.962   0.9968   16.398   2.0951   17.474   1.9016   40.048   2.6157   41.445   2.2941 -1.397133 3.479179 
1 1 1   -8   19   36 o   54.157   1.5999   29.937   1.2233   28.351   2.4668   31.497   2.4269   52.696   2.3406   55.617   2.1818 -2.921577 3.199782 
1 1 1   -8   19   37 o   32.039   2.4954   11.443   0.9908   13.480   1.6558   8.4081   2.4668   36.291   2.2813   27.786   4.4389 8.504597 4.990818 
1 1 1   -8   19   38 o   59.341   1.6681   36.160   1.3978   35.964   2.7064   36.369   2.8907   59.223   2.2850   59.459   2.4309 -0.2360191 3.336190 
1 1 1   -8   19   39 o   28.891   2.5486   9.4912   0.9258   5.9935   1.9569   12.632   1.7572   22.896   4.4316   34.886   2.5185 -11.99001 5.097219 
1 1 1   -8   19   40 o   15.139   3.4223   2.7298   0.8289   2.8570   1.6159   2.5958   1.7019   15.463   4.7602   14.814   4.9182 0.6484079 6.844571 
1 1 1   -8   19   41 f   26.107   2.9128   7.9511   0.9598   8.7736   1.6374   6.7860   2.3194   28.724   2.8502   23.490   5.0806 5.233246 5.825518 
1 1 1   -8   19   42 o   22.204   5.1330   7.6113   1.8673   5.5265   3.4007   10.150   4.1411   19.148   6.9130   25.259   7.5895 -6.110270 10.26595 
1 1 1   -8   20    1 o  370.268   4.6650  1373.01   24.396  1334.39   47.054  1414.58   50.663  364.886   6.4477  375.650   6.7434 -10.76440 9.329906 
1 1 1   -8   20    2 o  167.122   2.5115  278.687   5.9177  261.319   11.167  298.266   12.589  161.602   3.4550  172.642   3.6460 -11.04019 5.022995 
1 1 1   -8   20    3 o  309.799   3.9956  961.305   17.493  905.714   34.394  1018.84   35.598  300.679   5.7194  318.918   5.5811 -18.23969 7.991261 
1 1 1   -8   20    4 o  227.140   3.1010  515.972   9.9280  527.379   20.976  505.721   18.850  229.511   4.5696  224.770   4.1931 4.740875 6.201926 
1 1 1   -8   20    5 o  196.990   2.9671  388.652   8.1735  390.770   15.074  386.144   17.854  197.594   3.8145  196.385   4.5458 1.208740 5.934155 
1 1 1   -8   20    6 o  382.536   3.8758  1458.16   17.870  1490.77   53.146  1441.64   26.923  385.532   6.8925  379.540   3.5468 5.991852 7.751525 
1 1 1   -8   20    7 o  510.403   6.1996  2611.84   63.286  2611.84   63.286  ?   ?   510.403   6.1996  ?   ?       ?      ? 
1 1 1   -8   20    8 o  160.150   1.8105  248.729   3.6070  230.360   5.4712  284.270   10.586  151.758   1.8026  168.542   3.1405 -16.78368 3.621077 
1 1 1   -8   20    9 o  100.778   1.2688  104.793   1.7148  122.932   3.0966   82.280   3.8431  110.866   1.3965   90.691   2.1188 20.17435 2.537618 
1 1 1   -8   20   10 o  243.352   2.5776  593.604   8.0283  595.421   12.795  590.545   21.550  243.929   2.6227  242.774   4.4383 1.154846 5.155265 
1 1 1   -8   20   11 o  125.779   1.7294  154.147   2.8238  141.478   4.4544  176.087   7.7138  118.922   1.8728  132.636   2.9079 -13.71462 3.458790 
1 1 1   -8   20   12 o  168.988   2.1447  284.990   4.8084  281.598   7.9473  290.187   12.174  167.754   2.3687  170.222   3.5760 -2.467834 4.289384 
1 1 1   -8   20   13 o  265.320   2.9350  707.153   10.174  712.839   16.610  698.164   26.259  266.826   3.1126  263.813   4.9769 3.013153 5.870062 
1 1 1   -8   20   14 o   61.629   1.2701   38.430   0.9980   39.690   1.6005   36.342   2.6511   62.993   1.2704   60.264   2.1996 2.729183 2.540103 
1 1 1   -8   20   15 o   68.301   1.2662   48.316   1.1646   61.210   2.2211   34.102   2.4484   78.225   1.4197   58.378   2.0970 19.84679 2.532367 
1 1 1   -8   20   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   20   18 o   13.373   2.4250   1.6833   0.5713  -0.2427   1.3302   3.1334   1.0015   9.0564   3.9383   17.689   2.8307 -8.632824 4.850079 
1 1 1   -8   20   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   20   20 o  187.008   2.8140  350.309   10.525  350.309   10.525  ?   ?   187.008   2.8140  ?   ?       ?      ? 
1 1 1   -8   20   21 o  110.337   2.0283   0.0000   0.0000  ?   ?   121.872   4.4759  ?   ?   110.337   2.0283      ?      ? 
1 1 1   -8   20   22 o  113.669   2.3107  129.423   5.2531  129.423   5.2531  ?   ?   113.669   2.3107  ?   ?       ?      ? 
1 1 1   -8   20   23 o  120.923   2.0641  146.494   4.9920  146.494   4.9920  ?   ?   120.923   2.0641  ?   ?       ?      ? 
1 1 1   -8   20   24 o   80.767   1.8999   65.357   3.0689   65.357   3.0689  ?   ?    80.767   1.8999  ?   ?       ?      ? 
1 1 1   -8   20   25 o   40.193   1.2861   16.236   0.7220   20.085   1.5114   12.715   1.3824   44.773   1.6879   35.613   1.9409 9.160114 2.572158 
1 1 1   -8   20   26 o   62.863   1.2169   39.650   1.0782   40.557   2.0767   38.670   2.2426   63.618   1.6321   62.107   1.8054 1.511295 2.433787 
1 1 1   -8   20   27 o  116.708   1.4477  136.553   2.3866  144.243   4.9613  129.426   4.5988  119.865   2.0695  113.551   2.0250 6.313370 2.895423 
1 1 1   -8   20   28 o   35.565   1.6773   12.772   0.8377   13.489   1.6036   11.987   1.7541   36.631   2.1888   34.499   2.5422 2.131508 3.354697 
1 1 1   -8   20   29 o   46.881   1.4640   22.120   0.9670   22.739   1.8616   21.452   2.0122   47.577   1.9564   46.186   2.1783 1.391319 2.927935 
1 1 1   -8   20   30 o   61.891   1.4587   38.279   1.2685   32.775   2.3439   44.771   2.7648   57.077   2.0533   66.706   2.0724 -9.628849 2.917348 
1 1 1   -8   20   31 o   35.137   1.6812   12.434   0.8319   13.120   1.7818   11.833   1.5606   36.030   2.4726   34.244   2.2786 1.785522 3.362438 
1 1 1   -8   20   32 o   33.388   2.0491   11.281   0.9531   10.691   1.7080   12.027   2.1565   32.457   2.6313   34.319   3.1419 -1.862164 4.098204 
1 1 1   -8   20   33 o   40.737   1.6018   16.565   0.8944   15.117   1.5268   18.613   2.1596   38.685   1.9734   42.789   2.5236 -4.104000 3.203525 
1 1 1   -8   20   34 o   53.661   1.5029   29.075   1.1369   31.847   2.4238   26.625   2.1412   56.050   2.1622   51.272   2.0881 4.777821 3.005828 
1 1 1   -8   20   35 o   29.658   1.8214   9.0504   0.7560   8.1377   1.5759   9.8918   1.4531   28.152   2.7990   31.163   2.3314 -3.010925 3.642740 
1 1 1   -8   20   36 o   55.091   1.5300   31.230   1.1724   34.695   2.2241   27.368   2.4791   58.471   1.9019   51.710   2.3971 6.761089 3.059964 
1 1 1   -8   20   37 o   27.533   2.2571   7.9529   0.8746   7.9012   1.8463   7.9995   1.6620   27.373   3.3724   27.692   3.0007 -0.3191376 4.514129 
1 1 1   -8   20   38 o   21.815   3.0059   5.2655   0.9053   6.9796   1.9753   3.8154   1.6712   25.423   3.8848   18.208   4.5879 7.215525 6.011727 
1 1 1   -8   20   39 o   40.392   1.8402   16.843   1.0408   15.016   1.8801   19.108   2.3316   38.041   2.4711   42.744   2.7275 -4.702435 3.680411 
1 1 1   -8   20   40 f   22.147   3.0618   5.6996   0.8992   6.1839   1.5667   5.0473   2.1105   24.000   3.2640   20.293   5.1813 3.706442 6.123667 
1 1 1   -8   20   41 o   12.053   3.2707   0.8552   0.8299   3.2410   2.0429  -0.7772   1.3978   16.074   5.3884   8.0325   3.7087 8.041646 6.541368 
1 1 1   -8   21    1 o  235.775   2.9316  555.565   9.7549  581.858   20.493  531.680   18.616  241.084   4.2502  230.467   4.0388 10.61720 5.863165 
1 1 1   -8   21    2 o  343.511   4.5929  1182.78   22.307  1217.16   45.340  1149.48   43.911  348.422   6.5064  338.600   6.4842 9.822449 9.185781 
1 1 1   -8   21    3 o   29.918   2.4763   9.9429   0.8858   5.3053   1.9384   13.845   1.6312   22.631   4.4409   37.204   2.1923 -14.57244 4.952539 
1 1 1   -8   21    4 o   51.298   1.6033   26.457   1.1549   23.200   2.3347   29.645   2.2856   48.157   2.4241   54.439   2.0992 -6.282326 3.206672 
1 1 1   -8   21    5 o  222.331   2.8272  494.211   8.8692  511.119   18.632  478.851   16.927  225.948   4.1230  218.714   3.8696 7.233475 5.654453 
1 1 1   -8   21    6 o  177.778   2.4515  315.482   6.1182  328.304   13.314  304.579   11.320  181.102   3.6758  174.455   3.2445 6.647308 4.902907 
1 1 1   -8   21    7 o  160.754   1.7673  257.743   3.6836  255.200   5.9259  261.922   9.7352  159.728   1.8550  161.781   3.0088 -2.053055 3.534630 
1 1 1   -8   21    8 o   66.352   1.8566   0.0000   0.0000  ?   ?    44.040   2.4637  ?   ?    66.352   1.8566      ?      ? 
1 1 1   -8   21    9 o  149.108   1.8263  221.291   3.4009  218.333   5.2685  226.677   9.5938  147.737   1.7831  150.479   3.1878 -2.742188 3.652561 
1 1 1   -8   21   10 o  283.434   3.2822  798.314   12.448  769.652   20.665  841.730   31.304  277.212   3.7274  289.656   5.4036 -12.44394 6.564447 
1 1 1   -8   21   11 o  185.755   2.1535  337.778   5.0472  318.268   7.7875  373.712   14.343  178.351   2.1832  193.160   3.7128 -14.80894 4.307093 
1 1 1   -8   21   12 o  104.314   1.4940  103.155   1.8996   91.334   2.8047  127.964   5.8859   95.556   1.4676  113.073   2.6027 -17.51704 2.987982 
1 1 1   -8   21   13 o   93.968   1.5763   82.639   1.8783   68.097   2.8324  111.265   5.5757   82.504   1.7165  105.432   2.6442 -22.92728 3.152505 
1 1 1   -8   21   14 o  200.930   2.2982  411.564   6.0534  438.402   10.125  371.666   15.053  209.290   2.4190  192.569   3.9084 16.72086 4.596418 
1 1 1   -8   21   15 o   48.626   1.5199   22.724   1.0079   16.358   1.6773   32.308   2.5252   40.433   2.0742   56.819   2.2221 -16.38685 3.039758 
1 1 1   -8   21   16 o   73.899   1.7215   54.816   1.6901   55.453   2.8201   53.864   4.2179   74.448   1.8940   73.350   2.8752 1.098061 3.442946 
1 1 1   -8   21   17 o   82.202   1.6780   67.602   2.7587   67.602   2.7587  ?   ?    82.202   1.6780  ?   ?       ?      ? 
1 1 1   -8   21   18 o  101.751   1.3551  103.576   1.9494  107.213   3.9629  100.055   3.8369  103.508   1.9143   99.993   1.9186 3.515053 2.710253 
1 1 1   -8   21   19 o   77.229   1.2586   59.481   1.3684   68.628   2.9092   51.358   2.5835   82.817   1.7564   71.641   1.8031 11.17574 2.517181 
1 1 1   -8   21   20 o   84.330   1.2743   71.183   1.5137   70.920   3.1887   71.421   2.8815   84.178   1.8940   84.482   1.7054 -0.3034821 2.548697 
1 1 1   -8   21   21 o  143.084   1.5857  204.980   3.2080  211.433   6.5126  198.715   6.3222  145.303   2.2411  140.865   2.2441 4.438156 3.171456 
1 1 1   -8   21   22 o  131.870   3.2253   0.0000   0.0000  ?   ?   174.569   8.5064  ?   ?   131.870   3.2253      ?      ? 
1 1 1   -8   21   23 o  105.756   1.5054  111.797   2.2459  123.230   4.7339  101.477   4.2731  110.886   2.1346  100.625   2.1233 10.26054 3.010802 
1 1 1   -8   21   24 o   68.380   1.7723   46.845   2.4238   46.845   2.4238  ?   ?    68.380   1.7723  ?   ?       ?      ? 
1 1 1   -8   21   25 o  124.761   2.3909  156.294   5.9658  156.294   5.9658  ?   ?   124.761   2.3909  ?   ?       ?      ? 
1 1 1   -8   21   26 o   91.262   1.4202   83.495   1.8286   92.627   3.7908   74.984   3.5328   96.084   1.9727   86.440   2.0435 9.643814 2.840309 
1 1 1   -8   21   27 o  125.580   1.5846  158.493   2.8139  162.161   5.6525  154.856   5.6033  127.032   2.2248  124.128   2.2571 2.903130 3.169265 
1 1 1   -8   21   28 f   59.583   1.2403   35.526   1.0404   33.850   1.9476   37.448   2.2333   58.088   1.6765   61.078   1.8283 -2.990120 2.480545 
1 1 1   -8   21   29 o   29.352   2.0238   9.2265   0.7678   13.182   1.5114   5.1425   1.5606   36.204   2.0874   22.500   3.4679 13.70330 4.047656 
1 1 1   -8   21   30 o   26.970   2.0389   7.2074   0.7574   6.1839   1.2933   8.6538   1.8278   24.739   2.6139   29.201   3.1298 -4.461376 4.077731 
1 1 1   -8   21   31 o   64.318   1.4206   41.368   1.2833   35.647   2.3593   48.190   2.8140   59.486   1.9831   69.151   2.0347 -9.664730 2.841190 
1 1 1   -8   21   32 f   36.688   1.5569   13.563   0.7758   13.320   1.3271   13.904   1.8678   36.358   1.8251   37.018   2.5228 -0.6602020 3.113720 
1 1 1   -8   21   33 o   49.831   1.6245   25.768   1.1030   30.075   2.0459   20.730   2.3931   54.573   1.8745   45.089   2.6538 9.484695 3.249024 
1 1 1   -8   21   34 o   23.313   2.6196   5.7006   0.8196   5.4374   1.4285   6.0549   1.9231   22.974   3.1089   23.651   4.2170 -0.6771641 5.239142 
1 1 1   -8   21   35 o   53.038   1.5004   28.423   1.1156   26.487   2.0367   30.769   2.4668   51.102   1.9928   54.975   2.2436 -3.873001 3.000828 
1 1 1   -8   21   36 o   25.333   2.9089   7.1474   0.9721   4.3561   1.8862   10.116   2.0060   19.547   4.8433   31.119   3.2231 -11.57188 5.817756 
1 1 1   -8   21   37 o   29.013   2.4167   8.9304   0.9804   8.2084   2.0675   9.5816   1.8647   27.747   3.7255   30.278   3.0793 -2.530210 4.833386 
1 1 1   -8   21   38 o   35.805   2.0758   13.590   1.0248   14.847   1.8893   12.101   2.2395   37.866   2.4947   33.743   3.3184 4.122826 4.151535 
1 1 1   -8   21   39 o   18.720   3.3159   4.0516   0.8744   2.8416   1.5391   5.6433   2.0244   15.571   4.6164   21.869   4.7611 -6.297429 6.631710 
1 1 1   -8   21   40 o   20.776   3.4787   5.1844   1.0027   5.4835   2.1565   4.9244   1.8739   21.191   5.1348   20.361   4.6945 0.8303623 6.957379 
1 1 1   -8   21   41 o   41.590   1.9510   18.344   1.1466   19.418   2.3531   17.323   2.2364   42.785   2.7500   40.396   2.7681 2.389328 3.901912 
1 1 1   -8   22    1 o  287.487   3.6847  827.994   14.939  825.492   28.619  830.727   31.254  287.057   4.9849  287.918   5.4277 -0.8609619 7.369434 
1 1 1   -8   22    2 o  288.892   3.7693  833.420   15.284  876.856   33.386  796.747   28.189  295.774   5.6439  282.011   4.9978 13.76385 7.538681 
1 1 1   -8   22    3 o  131.392   2.2999  172.407   4.2613  181.282   9.0286  164.475   8.0701  134.584   3.3543  128.200   3.1475 6.384033 4.599744 
1 1 1   -8   22    4 o  117.898   2.2567  139.158   3.7579  137.370   7.7046  140.860   7.3359  117.156   3.2882  118.640   3.0917 -1.484619 4.513376 
1 1 1   -8   22    5 o  290.298   3.7463  845.157   15.321  853.766   29.267  835.700   32.152  291.886   5.0134  288.710   5.5681 3.175629 7.492564 
1 1 1   -8   22    6 o  144.852   2.4349  209.203   4.9478  221.500   10.853  198.900   9.0931  148.738   3.6485  140.965   3.2253 7.773651 4.869703 
1 1 1   -8   22    7 o  305.322   3.1921  929.814   13.441  901.508   23.584  967.326   31.254  300.019   3.9304  310.625   5.0309 -10.60562 6.384195 
1 1 1   -8   22    8 o  102.185   1.2779  106.506   1.7631  117.642   3.1212   92.049   4.0520  108.451   1.4390   95.919   2.1122 12.53160 2.555762 
1 1 1   -8   22    9 o   36.404   0.9873   13.109   0.4912   12.319   0.8387   14.226   1.1858   35.095   1.1948   37.713   1.5721 -2.617458 1.974650 
1 1 1   -8   22   10 o  244.669   2.6239  592.840   8.1624  574.399   12.786  625.397   22.573  239.564   2.6685  249.775   4.5187 -10.21030 5.247811 
1 1 1   -8   22   11 o  104.028   1.5997  102.523   2.0684   89.410   3.0935  128.984   6.2423   94.541   1.6361  113.516   2.7495 -18.97515 3.199467 
1 1 1   -8   22   12 o  246.314   2.6864  584.511   8.0123  536.881   11.870  683.433   24.653  231.602   2.5626  261.025   4.7223 -29.42287 5.372820 
1 1 1   -8   22   13 o   87.357   1.3504   76.088   1.5662   75.067   2.5897   77.651   3.9629   86.627   1.4947   88.087   2.2494 -1.459763 2.700758 
1 1 1   -8   22   14 f   61.517   1.1882   39.295   0.9800   51.763   1.9077   26.124   2.0152   71.937   1.3260   51.097   1.9720 20.84013 2.376302 
1 1 1   -8   22   15 o  205.569   2.3836  429.218   6.4520  451.952   10.801  395.492   16.024  212.495   2.5415  198.643   4.0333 13.85255 4.767223 
1 1 1   -8   22   16 o   66.059   1.2860   42.946   1.1057   40.695   1.7633   46.731   2.9645   63.783   1.3823   68.335   2.1691 -4.552063 2.572088 
1 1 1   -8   22   17 o  126.764   1.7869  158.897   2.9781  152.070   4.8200  169.937   7.7937  123.274   1.9550  130.254   2.9917 -6.979828 3.573847 
1 1 1   -8   22   18 f  175.307   1.8580  307.643   4.5994  304.748   8.8904  310.745   9.5293  174.460   2.5480  176.154   2.7048 -1.693939 3.715945 
1 1 1   -8   22   19 o  184.102   1.9239  339.469   5.0057  338.273   9.7966  340.718   10.236  183.776   2.6654  184.427   2.7751 -0.6507874 3.847734 
1 1 1   -8   22   20 o  152.251   1.7361  231.984   3.7196  228.818   7.0042  235.570   7.9319  151.158   2.3168  153.345   2.5863 -2.186859 3.472263 
1 1 1   -8   22   21 o  115.709   1.5115  133.977   2.4660  131.746   4.6971  136.443   5.1917  114.702   2.0475  116.715   2.2241 -2.012505 3.023055 
1 1 1   -8   22   22 o   94.982   1.4139   90.451   1.8888   89.131   3.9997   91.632   3.5789   94.314   2.1204   95.650   1.8708 -1.335114 2.827757 
1 1 1   -8   22   23 o   21.072   1.8333   4.4620   0.5448   4.6172   1.0598   4.2977   1.1213   21.453   2.4701   20.691   2.7096 0.7622948 3.666544 
1 1 1   -8   22   24 o   93.116   1.3562   86.910   1.7706   86.747   3.2901   87.100   3.8339   93.039   1.7681   93.194   2.0569 -0.1543503 2.712422 
1 1 1   -8   22   25 o   87.151   1.3662   76.518   1.6731   84.655   3.2963   68.131   3.3976   91.895   1.7935   82.407   2.0615 9.487785 2.732476 
1 1 1   -8   22   26 f   42.357   1.4198   17.955   0.8477   19.194   1.8063   16.859   1.5974   43.726   2.0655   40.989   1.9486 2.736847 2.839631 
1 1 1   -8   22   27 o   53.535   1.3460   28.642   1.0143   26.315   1.8893   31.341   2.1903   51.204   1.8449   55.866   1.9603 -4.662865 2.691921 
1 1 1   -8   22   28 o   35.491   1.6346   12.670   0.8192   12.823   1.6988   12.528   1.5821   35.691   2.3799   35.291   2.2415 0.3997765 3.269245 
1 1 1   -8   22   29 o   17.050   2.7519   3.2265   0.6423   4.1195   1.0445   1.8002   1.6681   20.202   2.5851   13.899   4.8589 6.303073 5.503759 
1 1 1   -8   22   30 o   64.497   1.3832   41.880   1.2585   41.460   2.6143   42.271   2.4269   64.168   2.0371   64.827   1.8718 -0.6592407 2.766466 
1 1 1   -8   22   31 o   45.686   1.5826   21.030   1.0076   20.549   1.8217   21.627   2.2548   45.145   2.0176   46.227   2.4389 -1.082336 3.165246 
1 1 1   -8   22   32 o   50.144   1.3461   25.361   0.9384   25.307   1.6957   25.427   2.1012   50.132   1.6913   50.157   2.0947 -0.2580643E-01 2.692221 
1 1 1   -8   22   33 o   12.058   3.2730   1.0968   0.7838   0.7035   1.4715   1.5452   1.6773   10.975   4.4028   13.141   4.8440 -2.166463 6.545919 
1 1 1   -8   22   34 o   15.829   3.2226   2.4370   0.8232   0.6758   1.4193   4.8691   1.9599   10.737   4.3171   20.921   4.7858 -10.18393 6.445243 
1 1 1   -8   22   35 o   15.426   3.5357   2.4371   0.8551   1.5237   1.4131   3.8369   2.1658   12.529   4.4629   18.324   5.4852 -5.794525 7.071377 
1 1 1   -8   22   36 o   23.318   2.8812   6.3577   0.8824   9.8980   1.7541   2.7740   1.7756   30.906   2.8378   15.730   5.0153 15.17695 5.762459 
1 1 1   -8   22   37 o   32.046   2.0953   10.591   0.9400   8.7030   1.7050   12.912   2.0951   28.902   2.9495   35.190   2.9768 -6.288284 4.190597 
1 1 1   -8   22   38 o   11.030   3.2668  -0.0041   0.9552  -1.9292   2.0429   1.6865   1.7940   8.9366   4.2387   13.124   4.9720 -4.187500 6.533566 
1 1 1   -8   22   39 o   27.327   2.6404   8.3025   0.9750   10.586   2.0398   6.2116   1.8678   31.372   3.2510   23.281   4.1615 8.090925 5.280793 
1 1 1   -8   22   40 o   15.542   3.4799   2.8796   0.8782   3.9199   1.8586   1.9476   1.6650   17.814   5.0086   13.270   4.8326 4.544530 6.959874 
1 1 1   -8   22   41 o   15.360   4.1751   2.0917   1.4865   4.0980   2.1780  -2.2211   4.6817   17.704   5.5421   13.016   6.2458 4.687442 8.350173 
1 1 1   -8   23    1 o  129.926   1.9772  167.666   3.5938  154.472   6.4911  184.031   8.0517  124.249   2.6122  135.604   2.9688 -11.35547 3.954403 
1 1 1   -8   23    2 o  274.572   3.6095  756.084   14.000  739.325   28.527  772.236   27.494  271.563   5.2523  277.580   4.9525 -6.017120 7.219003 
1 1 1   -8   23    3 o  173.292   2.7312  300.302   6.6785  290.000   12.746  311.642   14.030  170.181   3.7447  176.402   3.9766 -6.221054 5.462314 
1 1 1   -8   23    4 o   79.684   1.7151   63.339   1.9266   68.042   4.1042   59.179   3.6311   82.462   2.4885   76.907   2.3607 5.555473 3.430123 
1 1 1   -8   23    5 o  101.934   1.8741  104.102   2.6929  106.838   5.1978  101.161   5.5880  103.329   2.5152  100.539   2.7790 2.790031 3.748213 
1 1 1   -8   23    6 f   64.976   2.2836   42.243   2.9676   42.243   2.9676  ?   ?    64.976   2.2836  ?   ?       ?      ? 
1 1 1   -8   23    7 o   76.498   1.1128   58.279   1.1856   61.059   2.6757   56.067   2.1289   78.127   1.7124   74.869   1.4217 3.257980 2.225682 
1 1 1   -8   23    8 o  157.296   1.9133  242.897   3.9706  226.302   6.4082  269.930   10.439  150.393   2.1305  164.199   3.1787 -13.80524 3.826594 
1 1 1   -8   23    9 o  130.614   1.6365  168.383   2.7290  161.913   4.2824  179.749   7.5233  127.223   1.6830  134.005   2.8071 -6.782639 3.272972 
1 1 1   -8   23   10 o  100.307   1.5010   95.202   1.7694   85.518   2.5528  117.074   5.7661   92.465   1.3804  108.150   2.6658 -15.68572 3.002016 
1 1 1   -8   23   11 o  264.697   2.8594  696.785   9.5535  682.460   14.911  722.328   26.588  261.091   2.8556  268.303   4.9549 -7.211792 5.718857 
1 1 1   -8   23   12 o   29.389   1.1361   8.6609   0.4633   8.8258   0.8387   8.4572   1.0353   29.704   1.4117   29.074   1.7804 0.6294899 2.272129 
1 1 1   -8   23   13 o  136.081   1.7151  183.673   2.9542  179.239   4.6172  191.551   8.2022  133.850   1.7248  138.311   2.9651 -4.460648 3.430293 
1 1 1   -8   23   14 o   60.964   1.8398   37.018   1.5079   36.216   2.5313   38.200   3.7294   60.161   2.1038   61.767   3.0189 -1.605949 3.679673 
1 1 1   -8   23   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   23   16 o  258.008   2.8473  667.295   9.2811  666.442   14.589  668.786   25.510  257.971   2.8276  258.045   4.9429 -0.7421875E-01 5.694547 
1 1 1   -8   23   17 o   82.582   1.2580   69.642   1.4169   79.291   2.5928   58.015   3.1242   89.028   1.4562   76.137   2.0517 12.89096 2.515941 
1 1 1   -8   23   18 o  150.835   1.9109  228.504   3.6908  230.385   5.8952  225.356   9.8703  151.723   1.9427  149.946   3.2913 1.777512 3.821893 
1 1 1   -8   23   19 o  181.912   1.9288  330.756   4.9509  301.904   9.4402  362.576   10.411  173.591   2.7191  190.233   2.7364 -16.64252 3.857635 
1 1 1   -8   23   20 o  196.231   2.8970  386.036   11.369  386.036   11.369  ?   ?   196.231   2.8970  ?   ?       ?      ? 
1 1 1   -8   23   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   23   22 o  130.455   1.5558  170.415   2.8640  175.285   6.0027  165.971   5.4774  132.225   2.2699  128.684   2.1282 3.541077 3.111531 
1 1 1   -8   23   23 f   48.306   1.3242   23.238   0.8826   22.272   1.5452   24.524   2.0582   47.155   1.6384   49.457   2.0808 -2.301853 2.648471 
1 1 1   -8   23   24 o   71.990   1.3147   51.748   1.3268   49.315   2.4330   54.666   2.9184   70.148   1.7342   73.833   1.9764 -3.684204 2.629343 
1 1 1   -8   23   25 o   60.123   1.3048   36.200   1.1051   35.254   2.0859   37.266   2.3501   59.297   1.7588   60.950   1.9279 -1.652561 2.609651 
1 1 1   -8   23   26 o   23.673   2.2102   5.9508   0.6790   7.5418   1.2841   4.1656   1.4408   27.388   2.3443   19.958   3.7475 7.430143 4.420365 
1 1 1   -8   23   27 o   79.676   1.3663   63.558   1.5178   61.778   2.7433   65.762   3.3976   78.462   1.7482   80.891   2.1001 -2.428444 2.732515 
1 1 1   -8   23   28 o   14.332   2.9776   1.5557   0.8398   3.9567   1.5514  -1.2780   1.8309   19.321   4.1347   9.3432   4.2857 9.978077 5.955107 
1 1 1   -8   23   29 o   59.417   1.3733   35.454   1.1519   38.732   2.3931   32.413   2.2211   62.063   1.9279   56.770   1.9562 5.292713 2.746557 
1 1 1   -8   23   30 o   20.831   3.1287   4.6847   0.8934   5.4589   1.6128   3.7233   2.0029   23.107   3.4898   18.555   5.1939 4.552160 6.257391 
1 1 1   -8   23   31 o   57.895   1.3874   33.615   1.0962   32.572   1.8831   35.067   2.6235   56.898   1.6548   58.892   2.2274 -1.993244 2.774833 
1 1 1   -8   23   32 o   49.146   1.6350   24.295   1.1274   27.955   2.4975   21.283   2.0552   52.471   2.3799   45.822   2.2426 6.649277 3.270038 
1 1 1   -8   23   33 o   42.502   1.7926   18.523   1.0677   20.628   2.0859   16.315   2.1873   45.058   2.3147   39.946   2.7378 5.112186 3.585125 
1 1 1   -8   23   34 o   58.188   1.5787   34.385   1.2964   32.910   2.4730   36.010   2.7249   56.905   2.1729   59.471   2.2909 -2.566196 3.157492 
1 1 1   -8   23   35 o   6.9202   2.3966  -2.4293   0.7252  -1.8555   1.1735  -3.3577   1.8985   6.2373   3.0216   7.6032   3.7210 -1.365863 4.793259 
1 1 1   -8   23   36 o   26.235   2.7436   7.8027   0.9053   12.580   1.9261   3.5666   1.7080   34.835   2.7647   17.636   4.7399 17.19878 5.487266 
1 1 1   -8   23   37 o   9.4883   2.8581  -0.2695   0.7357   1.0813   1.4623  -1.6374   1.4807   11.446   4.4491   7.5303   3.5890 3.916033 5.716238 
1 1 1   -8   23   38 o   10.832   2.8729  -0.0178   0.7396   2.6542   1.6159  -2.2733   1.3640   15.131   4.7803   6.5332   3.1879 8.597858 5.745752 
1 1 1   -8   23   39 o   13.453   3.3704   1.9742   0.8115   2.5375   1.6835   1.4500   1.5667   14.715   4.8915   12.191   4.6382 2.523496 6.740890 
1 1 1   -8   23   40 o   25.254   2.9741   7.3444   1.0212   9.3174   2.1504   5.5603   1.9446   28.990   3.7089   21.518   4.6503 7.471455 5.948252 
1 1 1   -8   23   41 o   29.878   4.3709   13.357   1.9225   19.040   3.4744   6.3160   4.3039   40.387   4.3015   19.369   7.6102 21.01726 8.741730 
1 1 1   -8   24    1 o   94.975   1.8828   90.086   2.5103   87.690   4.6541   92.891   5.4497   93.612   2.4858   96.338   2.8284 -2.726570 3.765559 
1 1 1   -8   24    2 o   83.810   1.7802   69.940   2.0994   76.941   4.5496   63.941   3.8984   87.684   2.5943   79.937   2.4384 7.747063 3.560386 
1 1 1   -8   24    3 o  129.083   2.2598  166.517   4.1188  155.729   7.8981  178.274   8.6077  124.722   3.1663  133.443   3.2253 -8.720428 4.519684 
1 1 1   -8   24    4 f   63.490   1.8086   40.273   1.6206   42.188   3.4038   38.532   3.0935   64.927   2.6212   62.053   2.4926 2.874500 3.617196 
1 1 1   -8   24    5 o   66.556   1.8128   43.776   1.6635   40.231   2.8785   48.630   3.9414   63.409   2.2698   69.703   2.8273 -6.294033 3.625624 
1 1 1   -8   24    6 o   67.288   1.8079   45.294   2.4330   45.294   2.4330  ?   ?    67.288   1.8079  ?   ?       ?      ? 
1 1 1   -8   24    7 o  294.562   3.0092  870.745   12.464  889.107   23.651  850.289   26.349  297.892   3.9698  291.233   4.5236 6.659088 6.018494 
1 1 1   -8   24    8 o   45.964   0.8394   21.316   0.5340   22.846   0.9800   19.483   1.1735   47.795   1.0252   44.134   1.3295 3.660633 1.678840 
1 1 1   -8   24    9 o  221.933   2.3986  490.770   6.9110  482.709   11.111  504.032   18.281  219.611   2.5298  224.255   4.0760 -4.643326 4.797291 
1 1 1   -8   24   10 o  184.772   2.0832  341.612   5.0200  340.887   8.1500  342.773   13.071  184.567   2.2079  184.977   3.5332 -0.4097443 4.166348 
1 1 1   -8   24   11 o  149.305   1.8692  214.174   3.5702  189.794   5.5019  259.230   10.168  137.725   1.9974  160.886   3.1601 -23.16144 3.738448 
1 1 1   -8   24   12 o  151.985   2.2529  226.219   4.6847  198.085   7.9012  267.193   11.508  140.660   2.8086  163.309   3.5233 -22.64931 4.505747 
1 1 1   -8   24   13 o   77.541   1.6248   61.400   1.7028   68.266   3.0290   52.583   3.8891   82.604   1.8334   72.478   2.6830 10.12597 3.249616 
1 1 1   -8   24   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   24   15 o   47.730   1.1886   21.902   0.7085   19.799   1.0721   25.998   2.0890   44.490   1.2049   50.970   2.0492 -6.479195 2.377202 
1 1 1   -8   24   16 o  201.669   2.3765  407.980   6.1365  409.153   9.7843  406.008   16.460  202.163   2.4199  201.176   4.0909 0.9867096 4.753034 
1 1 1   -8   24   17 o  163.825   2.0950  267.733   4.3389  264.693   6.8014  273.091   11.984  162.620   2.0912  165.030   3.6308 -2.409866 4.189972 
1 1 1   -8   24   18 f  100.574   1.6349   98.739   2.1110   91.546   3.2993  111.520   5.8614   95.645   1.7248  105.504   2.7778 -9.859032 3.269716 
1 1 1   -8   24   19 o  175.912   1.9005  309.766   4.7211  299.738   9.0808  320.624   9.8335  172.959   2.6251  178.866   2.7488 -5.907639 3.800981 
1 1 1   -8   24   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   24   21 o   93.588   1.2957   87.718   1.7146   86.934   3.3823   88.523   3.4775   93.166   1.8152   94.011   1.8495 -0.8443985 2.591452 
1 1 1   -8   24   22 o  116.857   1.5297  136.349   2.5105  128.929   4.6326  145.127   5.4804  113.417   2.0423  120.298   2.2779 -6.880630 3.059339 
1 1 1   -8   24   23 o   23.271   1.9472   5.4273   0.6375   6.3283   1.3548   4.6264   1.2042   25.093   2.6995   21.450   2.8070 3.642187 3.894433 
1 1 1   -8   24   24 o   54.260   1.3182   29.554   0.9883   29.789   1.7633   29.255   2.2487   54.523   1.6170   53.996   2.0823 0.5277977 2.636429 
1 1 1   -8   24   25 o   39.575   1.4477   15.722   0.8102   15.805   1.6374   15.640   1.6036   39.679   2.0633   39.472   2.0313 0.2064056 2.895396 
1 1 1   -8   24   26 o   68.034   1.2933   46.351   1.2132   45.662   2.1381   47.253   2.8047   67.482   1.5842   68.586   2.0447 -1.103745 2.586599 
1 1 1   -8   24   27 o   74.256   1.2579   55.264   1.3151   53.957   2.4760   56.746   2.8047   73.334   1.6882   75.178   1.8654 -1.844307 2.515879 
1 1 1   -8   24   28 o   35.144   1.4524   12.308   0.6957   11.701   1.1858   13.170   1.6835   34.135   1.7369   36.153   2.3282 -2.018108 2.904729 
1 1 1   -8   24   29 o   52.251   1.4203   27.302   1.0433   24.121   1.9261   31.061   2.2764   48.959   1.9671   55.543   2.0492 -6.583298 2.840530 
1 1 1   -8   24   30 o   22.374   2.8406   5.7437   0.7750   7.2131   1.2872   3.5205   1.9476   26.705   2.4100   18.043   5.1448 8.662001 5.681290 
1 1 1   -8   24   31 o   39.359   1.6424   15.642   0.9116   14.454   1.7234   16.976   1.9354   37.786   2.2805   40.931   2.3641 -3.145607 3.284776 
1 1 1   -8   24   32 o   25.408   2.3999   6.3866   0.8271   4.2670   1.3732   9.5969   2.0797   20.333   3.3767   30.484   3.4112 -10.15073 4.799858 
1 1 1   -8   24   33 o   36.657   1.6217   13.713   0.8362   15.031   1.6497   12.359   1.6957   38.488   2.1431   34.826   2.4346 3.662312 3.243473 
1 1 1   -8   24   34 o   25.053   2.3682   6.5702   0.8283   7.9319   1.6927   5.2654   1.6220   27.692   3.0562   22.413   3.6184 5.278788 4.736380 
1 1 1   -8   24   35 o   16.850   3.5639   3.2132   0.9374   3.8523   1.5790   2.2794   2.3071   18.554   4.3300   15.146   5.6618 3.408130 7.127732 
1 1 1   -8   24   36 o   45.180   1.8331   21.212   1.1582   23.897   2.2610   18.392   2.3747   48.261   2.3425   42.100   2.8203 6.161392 3.666215 
1 1 1   -8   24   37 o   19.442   3.6287   4.5734   1.0347   5.4313   1.8248   3.4499   2.3900   21.877   4.3244   17.008   5.8283 4.869246 7.257355 
1 1 1   -8   24   38 o   19.753   3.3468   4.5446   0.9065   3.8676   1.5821   5.4528   2.1228   18.225   4.3868   21.280   5.0557 -3.055172 6.693585 
1 1 1   -8   24   39 o   12.948   3.5531   1.6321   0.9308   1.4531   1.8094   1.8217   1.9169   12.540   4.9321   13.356   5.1160 -0.8153992 7.106264 
1 1 1   -8   24   40 o   45.746   2.0404   22.375   1.3066   18.251   2.5344   26.763   2.6972   41.187   3.0767   50.305   2.6809 -9.117561 4.080791 
1 1 1   -8   25    1 o   99.861   2.0670  100.187   2.9013   86.627   5.7600  113.950   5.8460   93.021   3.0961  106.700   2.7395 -13.67878 4.134040 
1 1 1   -8   25    2 o   43.339   2.1325   19.093   1.2369   11.038   2.2825   28.622   2.7003   33.200   3.4375   53.479   2.5246 -20.27937 4.264996 
1 1 1   -8   25    3 o   95.025   1.8636   90.025   2.4930   96.906   5.3729   84.068   4.6510   98.397   2.7302   91.653   2.5373 6.743568 3.727188 
1 1 1   -8   25    4 o  205.198   3.0808  420.020   8.8894  389.284   16.457  456.127   19.332  197.093   4.1749  213.304   4.5316 -16.21094 6.161548 
1 1 1   -8   25    5 o   45.883   1.7311   20.886   1.1132   18.665   2.0183   23.618   2.4822   43.189   2.3366   48.578   2.5548 -5.389221 3.462214 
1 1 1   -8   25    6 o   58.216   1.6094   33.903   1.8739   33.903   1.8739  ?   ?    58.216   1.6094  ?   ?       ?      ? 
1 1 1   -8   25    7 o   48.412   1.8973   23.449   1.8371   23.449   1.8371  ?   ?    48.412   1.8973  ?   ?       ?      ? 
1 1 1   -8   25    8 o  259.764   2.5596  670.018   8.6723  650.465   13.962  702.074   22.889  254.908   2.7387  264.620   4.3250 -9.711578 5.119159 
1 1 1   -8   25    9 o   88.071   1.2412   78.243   1.5279   88.440   2.9737   67.467   3.1427   94.025   1.5813   82.116   1.9135 11.90878 2.482383 
1 1 1   -8   25   10 o   74.633   1.1982   55.684   1.1847   55.533   1.9599   55.917   2.9952   74.510   1.3152   74.755   2.0034 -0.2442703 2.396496 
1 1 1   -8   25   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   25   12 o  104.295   1.6483  110.558   2.3296  119.980   4.1165   98.273   5.3668  109.508   1.8795   99.082   2.7083 10.42643 3.296561 
1 1 1   -8   25   13 o  133.974   1.6803  179.552   2.9336  179.233   4.7585  180.065   7.6493  133.845   1.7776  134.104   2.8520 -0.2586212 3.360637 
1 1 1   -8   25   14 o   61.524   1.3306   36.561   1.0554   32.784   1.6435   43.337   2.9491   57.247   1.4355   65.801   2.2409 -8.554089 2.661260 
1 1 1   -8   25   15 o  232.133   2.5848  537.401   7.6396  529.539   12.045  551.033   20.887  229.967   2.6189  234.299   4.4572 -4.332077 5.169680 
1 1 1   -8   25   16 o  167.997   2.1212  285.422   4.5429  293.201   7.2714  272.471   12.107  171.152   2.1243  164.841   3.6723 6.311798 4.242397 
1 1 1   -8   25   17 o   69.070   1.3388   46.900   1.1836   44.529   1.8555   51.078   3.2686   66.715   1.3906   71.425   2.2881 -4.710236 2.677579 
1 1 1   -8   25   18 o   85.748   1.5126   72.319   1.6357   68.985   2.5313   78.410   4.6234   83.030   1.5243   88.465   2.6131 -5.435104 3.025200 
1 1 1   -8   25   19 o   45.984   1.8305   20.432   1.1018   17.980   1.7388   24.671   3.0075   42.374   2.0517   49.594   3.0321 -7.220676 3.661009 
1 1 1   -8   25   20 o   76.512   1.2200   58.741   1.3126   60.819   2.5068   56.457   2.7556   77.942   1.6081   75.082   1.8351 2.860207 2.439952 
1 1 1   -8   25   21 o   47.686   1.1864   22.770   0.7981   22.714   1.5329   22.831   1.6650   47.627   1.6093   47.744   1.7437 -0.1166344 2.372821 
1 1 1   -8   25   22 f   97.763   1.4120   95.796   1.9512   94.399   3.8123   97.259   3.9967   97.038   1.9644   98.489   2.0290 -1.450798 2.824097 
1 1 1   -8   25   23 o   41.385   1.4339   17.179   0.8285   17.188   1.5176   17.169   1.8248   41.407   1.8325   41.362   2.2058 0.4508209E-01 2.867719 
1 1 1   -8   25   24 o   37.472   1.5347   14.097   0.8132   14.346   1.6466   13.855   1.6067   37.798   2.1781   37.146   2.1626 0.6520691 3.069382 
1 1 1   -8   25   25 o  107.342   1.3975  115.170   2.1041  109.022   3.8615  122.530   4.6234  104.234   1.8523  110.451   2.0930 -6.216286 2.794909 
1 1 1   -8   25   26 o   52.579   1.4235   27.853   1.0538   29.685   2.0552   25.925   2.1627   54.373   1.8899   50.785   2.1293 3.588005 2.846998 
1 1 1   -8   25   27 o   10.235   2.9923   0.3178   0.7073   0.4608   1.4162   0.1751   1.4131   10.503   4.2769   9.9672   4.1860 0.5354528 5.984529 
1 1 1   -8   25   28 o   31.094   1.9417   9.7030   0.8431   8.9948   1.5145   10.592   1.9016   29.849   2.5369   32.339   2.9401 -2.489717 3.883320 
1 1 1   -8   25   29 o   77.797   1.5262   61.436   1.6498   65.160   3.0474   57.041   3.5973   80.460   1.8938   75.134   2.3939 5.325157 3.052403 
1 1 1   -8   25   30 o   85.178   1.4933   73.288   1.7950   73.912   3.4714   72.619   3.7171   85.586   2.0280   84.770   2.1925 0.8162079 2.986587 
1 1 1   -8   25   31 o   70.299   1.5655   50.136   1.5521   54.832   3.1242   45.499   3.0843   73.612   2.1221   66.986   2.3022 6.626236 3.131021 
1 1 1   -8   25   32 o   26.218   2.2242   7.0523   0.8186   6.7799   1.5145   7.3728   1.7818   25.714   2.9449   26.722   3.3339 -1.007759 4.448308 
1 1 1   -8   25   33 o   20.968   3.0836   4.9215   0.8172   5.4251   1.3025   4.0735   2.1934   22.982   2.8338   18.955   5.4776 4.026360 6.167236 
1 1 1   -8   25   34 o   21.520   3.0032   5.1611   0.8915   3.2041   1.7572   7.1762   1.8094   16.868   4.9120   26.173   3.4567 -9.304718 6.006320 
1 1 1   -8   25   35 f   20.281   3.3389   4.6898   0.9407   4.9121   1.9046   4.4728   1.8586   20.779   4.6935   19.783   4.7502 0.9966354 6.677859 
1 1 1   -8   25   36 o   32.682   2.2116   11.147   0.9706   10.924   1.6343   11.474   2.3900   32.549   2.5106   32.815   3.6416 -0.2665863 4.423159 
1 1 1   -8   25   37 o   15.491   3.4950   2.5965   0.9813   3.9229   1.5882   0.4516   2.5682   18.458   4.3653   12.523   5.4592 5.935039 6.989903 
1 1 1   -8   25   38 o   13.044   3.5478   1.6444   0.9459   2.1995   1.7080   0.9554   2.1197   13.911   4.9114   12.178   5.1212 1.732941 7.095655 
1 1 1   -8   25   39 o   19.783   3.7868   4.9100   1.0961   3.6680   2.0337   6.3621   2.3777   17.054   5.3585   22.512   5.3522 -5.458023 7.573644 
1 1 1   -8   25   40 o   38.561   2.0124   15.935   1.0909   17.289   2.1381   14.524   2.2272   40.407   2.6457   36.716   3.0330 3.691048 4.024810 
1 1 1   -8   26    1 o   48.617   1.5724   24.148   1.0367   20.401   2.3347   27.141   1.8647   45.148   2.5856   52.086   1.7900 -6.938335 3.144784 
1 1 1   -8   26    2 o  163.304   2.6119  265.501   5.9833  290.288   13.216  244.995   10.933  170.210   3.8822  156.398   3.4953 13.81238 5.223863 
1 1 1   -8   26    3 o   72.161   1.8515   51.811   1.8706   41.389   3.4591   64.085   4.0735   64.303   2.6896   80.019   2.5453 -15.71523 3.703092 
1 1 1   -8   26    4 o   61.786   1.7598   38.210   1.5375   38.680   3.0628   37.736   3.0874   62.167   2.4633   61.404   2.5140 0.7636185 3.519677 
1 1 1   -8   26    5 o  164.820   2.8936  272.158   6.7418  263.796   13.182  280.913   13.799  162.233   4.0627  167.408   4.1215 -5.175201 5.787223 
1 1 1   -8   26    6 o   58.817   1.8803   34.612   2.2118   34.612   2.2118  ?   ?    58.817   1.8803  ?   ?       ?      ? 
1 1 1   -8   26    7 o   74.762   1.8018   55.920   2.6941   55.920   2.6941  ?   ?    74.762   1.8018  ?   ?       ?      ? 
1 1 1   -8   26    8 o   81.040   1.0231   65.571   1.1550   64.475   2.0890   66.927   2.5835   80.286   1.3009   81.793   1.5793 -1.507126 2.046143 
1 1 1   -8   26    9 o   78.486   1.6283   61.624   2.5559   61.624   2.5559  ?   ?    78.486   1.6283  ?   ?       ?      ? 
1 1 1   -8   26   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   26   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   26   12 o   70.562   1.1892   50.564   1.1210   53.932   1.9231   45.856   2.6880   73.428   1.3095   67.695   1.9854 5.732910 2.378326 
1 1 1   -8   26   13 o  182.984   2.1730  336.589   5.1784  340.546   8.4326  330.292   13.418  184.452   2.2859  181.516   3.6962 2.935806 4.345935 
1 1 1   -8   26   14 o  135.776   1.7453  181.454   3.0260  172.849   4.7370  196.672   8.3773  131.431   1.8021  140.121   2.9893 -8.689331 3.490502 
1 1 1   -8   26   15 o  125.057   1.7058  154.561   2.7763  148.153   4.4421  165.240   7.4035  121.677   1.8254  128.437   2.8822 -6.760117 3.411567 
1 1 1   -8   26   16 o   73.546   1.4675   52.036   1.2839   48.064   1.8801   60.589   4.0489   69.314   1.3562   77.777   2.6029 -8.463783 2.934998 
1 1 1   -8   26   17 o  132.666   1.7859  178.360   3.1549  187.054   5.3514  165.872   7.6861  136.696   1.9574  128.635   2.9876 8.061111 3.571700 
1 1 1   -8   26   18 o   32.672   2.3564   10.181   0.9361   9.0870   1.3824   12.475   2.9000   30.119   2.2949   35.226   4.1163 -5.106232 4.712767 
1 1 1   -8   26   19 o  142.273   1.9013  202.639   3.4341  201.560   5.4159  204.509   9.3850  141.863   1.9089  142.682   3.2888 -0.8193817 3.802583 
1 1 1   -8   26   20 o   57.736   1.3870   31.959   0.9864   28.797   1.4746   38.348   2.9798   53.637   1.3746   61.835   2.4095 -8.198036 2.774005 
1 1 1   -8   26   21 o   17.378   2.2309   2.9557   0.5448   0.6728   0.9032   6.4266   1.3732   9.4605   3.5413   25.295   2.7143 -15.83459 4.461871 
1 1 1   -8   26   22 o  122.906   1.5631  150.992   2.7015  142.086   5.0135  161.400   5.8583  119.011   2.1063  126.801   2.3100 -7.790215 3.126150 
1 1 1   -8   26   23 o   11.769   2.7420   1.3352   0.5314   1.1366   1.0568   1.5360   1.0691   11.165   3.8708   12.373   3.8846 -1.208065 5.483904 
1 1 1   -8   26   24 o   55.459   1.4134   30.656   1.1004   25.743   2.0306   36.468   2.4023   50.642   2.0048   60.276   1.9928 -9.633705 2.826751 
1 1 1   -8   26   25 o   29.372   1.6925   9.1831   0.6458   11.729   1.1766   6.0856   1.4316   34.191   1.7206   24.553   2.9152 9.637823 3.385054 
1 1 1   -8   26   26 o   14.562   2.9488   2.1383   0.7052   3.2102   1.1766   0.5345   1.7603   17.497   3.4859   11.628   4.7571 5.868786 5.897606 
1 1 1   -8   26   27 f   41.718   1.6830   17.443   0.9711   16.736   1.7111   18.371   2.2456   40.784   2.0978   42.653   2.6324 -1.869438 3.366061 
1 1 1   -8   26   28 o   44.170   1.8120   19.759   1.1191   20.201   2.0767   19.243   2.4269   44.749   2.3204   43.591   2.7837 1.158119 3.623948 
1 1 1   -8   26   29 o   70.675   1.3742   49.986   1.3536   47.029   2.4238   53.726   3.0659   68.367   1.7726   72.983   2.1004 -4.615395 2.748443 
1 1 1   -8   26   30 o   69.022   1.5687   48.276   1.5271   50.995   3.0044   45.466   3.1058   71.038   2.1147   67.006   2.3176 4.032135 3.137338 
1 1 1   -8   26   31 o   41.986   1.8648   17.741   1.0731   16.398   1.8371   19.627   2.5805   40.201   2.2848   43.771   2.9477 -3.570251 3.729510 
1 1 1   -8   26   32 o   26.116   2.3351   7.1630   0.8386   9.1269   1.6927   5.2347   1.6620   29.834   2.8368   22.398   3.7100 7.436157 4.670282 
1 1 1   -8   26   33 o   19.522   3.3129   4.2698   0.9085   3.5389   1.8125   5.0043   1.8217   17.752   4.9316   21.293   4.4248 -3.541899 6.625703 
1 1 1   -8   26   34 o   40.172   2.0318   16.479   1.1384   14.193   2.0183   19.437   2.6112   37.091   2.7207   43.253   3.0185 -6.161983 4.063694 
1 1 1   -8   26   35 o   19.992   3.3504   4.5671   0.9326   5.0688   1.9569   4.1103   1.7818   21.048   4.7596   18.936   4.7167 2.111998 6.700809 
1 1 1   -8   26   36 o   50.215   1.5846   26.065   1.1114   27.974   2.1012   23.922   2.3593   52.312   2.0084   48.119   2.4515 4.192524 3.169154 
1 1 1   -8   26   37 o   23.199   3.3470   6.8907   1.0135   8.9917   1.6589   3.5912   2.6051   29.260   2.8347   17.139   6.0640 12.12046 6.693901 
1 1 1   -8   26   38 o   13.248   3.4165   1.2859   0.9806   3.5051   1.9384  -0.9861   1.9845   16.934   5.2138   9.5623   4.4165 7.371428 6.832989 
1 1 1   -8   26   39 o   25.439   3.5406   7.9522   1.2261   9.1453   2.2948   6.5833   2.6327   28.466   4.0307   22.412   5.8221 6.054428 7.081196 
1 1 1   -8   26   40 o   23.492   3.2199   5.9627   0.9832   2.8846   1.4899   11.935   2.8907   15.324   4.5419   31.660   4.5653 -16.33558 6.439757 
1 1 1   -8   27    1 o   66.153   1.8013   43.000   1.6554   36.068   2.8907   52.288   3.8738   60.032   2.4077   72.274   2.6800 -12.24158 3.602644 
1 1 1   -8   27    2 o  144.231   2.4970  208.694   5.0675  213.793   9.6645  203.074   10.654  146.101   3.3075  142.361   3.7418 3.740768 4.994034 
1 1 1   -8   27    3 o  139.100   2.5304  193.767   4.9614  192.129   9.4556  195.576   10.439  138.493   3.4137  139.706   3.7359 -1.213379 5.060707 
1 1 1   -8   27    4 f   98.062   2.0713   94.357   2.7849   83.365   4.7247  110.137   6.7830   91.259   2.5886  104.865   3.2341 -13.60618 4.142540 
1 1 1   -8   27    5 o   42.085   2.0761   17.756   1.2294   20.395   2.5283   15.259   2.3931   45.134   2.8008   39.035   3.0653 6.099491 4.152202 
1 1 1   -8   27    6 o  190.775   3.0056  364.446   11.468  364.446   11.468  ?   ?   190.775   3.0056  ?   ?       ?      ? 
1 1 1   -8   27    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   27    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   27    9 o  185.792   2.0356  339.412   4.9116  320.286   7.8059  371.868   13.246  178.906   2.1816  192.678   3.4375 -13.77296 4.071287 
1 1 1   -8   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   27   11 o  138.197   1.7406  192.100   3.1099  195.007   5.0289  187.389   8.1500  139.607   1.8011  136.787   2.9791 2.819412 3.481210 
1 1 1   -8   27   12 f  110.158   1.4771  123.534   2.1941  134.375   3.8492  109.163   5.1026  115.891   1.6607  104.424   2.4432 11.46689 2.954179 
1 1 1   -8   27   13 o   75.782   1.3903   57.611   1.3480   58.018   2.1504   56.927   3.6127   76.155   1.4119   75.409   2.3954 0.7462311 2.780517 
1 1 1   -8   27   14 o  156.748   2.0032  245.234   3.9740  242.891   6.2392  249.345   10.946  155.785   2.0025  157.712   3.4701 -1.926254 4.006458 
1 1 1   -8   27   15 o  130.415   1.9375  171.268   3.1344  173.439   4.8691  167.344   8.7982  131.643   1.8494  129.186   3.4052 2.457321 3.875023 
1 1 1   -8   27   16 o   21.791   2.5519   5.1914   0.6547   6.0180   1.0445   3.8031   1.7541   24.517   2.1301   19.066   4.6380 5.450661 5.103759 
1 1 1   -8   27   17 o  132.637   1.9237  173.316   3.2581  164.960   5.0995  188.098   9.0225  128.358   1.9864  136.917   3.2949 -8.559372 3.847348 
1 1 1   -8   27   18 o  168.888   2.4392  285.917   8.2391  285.917   8.2391  ?   ?   168.888   2.4392  ?   ?       ?      ? 
1 1 1   -8   27   19 o   68.343   1.3681   47.209   1.2069   48.525   1.9569   45.091   3.1488   69.626   1.4053   67.059   2.3478 2.567345 2.736208 
1 1 1   -8   27   20 o   13.854   2.9717   1.9052   0.6444   2.4054   1.0476   1.1059   1.6742   15.157   3.5201   12.551   4.7889 2.606037 5.943466 
1 1 1   -8   27   21 o   92.359   1.5968   87.264   1.9652   94.728   3.3853   76.935   4.6848   97.225   1.7410   87.493   2.6772 9.731880 3.193519 
1 1 1   -8   27   22 f   53.437   1.2122   28.210   0.9042   23.092   1.6128   34.741   2.0582   48.002   1.6799   58.872   1.7481 -10.87006 2.424449 
1 1 1   -8   27   23 o   97.240   1.5144   94.535   2.0737   86.766   3.8707  103.502   4.4667   92.966   2.0818  101.514   2.2000 -8.547905 3.028860 
1 1 1   -8   27   24 o   36.045   1.6311   13.041   0.8299   12.371   1.5852   13.778   1.7418   35.079   2.2594   37.011   2.3531 -1.932758 3.262207 
1 1 1   -8   27   25 o   42.568   1.4859   18.243   0.8918   19.065   1.7388   17.378   1.8309   43.564   1.9956   41.572   2.2021 1.992016 2.971814 
1 1 1   -8   27   26 o   48.039   1.3620   22.810   0.8960   20.687   1.5237   25.842   2.1750   45.398   1.6782   50.680   2.1458 -5.282055 2.724088 
1 1 1   -8   27   27 o   53.392   1.3640   28.659   1.0296   27.596   2.0244   29.758   2.0951   52.384   1.9323   54.399   1.9257 -2.015022 2.727998 
1 1 1   -8   27   28 o   13.073   3.2333   1.5189   0.7646   0.7496   1.5606   2.2579   1.4991   11.406   4.5504   14.741   4.5946 -3.334400 6.466579 
1 1 1   -8   27   29 o   65.589   1.4872   43.632   1.3707   48.464   2.7095   38.686   2.7740   69.324   1.9542   61.855   2.2424 7.468979 2.974422 
1 1 1   -8   27   30 o   52.363   1.4293   27.772   1.0552   25.510   2.1228   30.007   2.0982   50.212   2.1138   54.513   1.9245 -4.300976 2.858592 
1 1 1   -8   27   31 o   37.842   1.7663   14.584   0.9353   14.524   2.0367   14.635   1.7295   37.713   2.7003   37.970   2.2775 -0.2573204 3.532509 
1 1 1   -8   27   32 o   11.994   2.9429   0.3268   0.8338   2.7556   1.4254  -3.0966   2.0091   15.837   4.3632   8.1518   3.9504 7.685167 5.885859 
1 1 1   -8   27   33 o   20.224   3.2352   4.5813   0.9037   4.7831   1.7480   4.3653   1.8708   20.784   4.3460   19.665   4.7937 1.118933 6.470461 
1 1 1   -8   27   34 o   14.445   3.5487   2.1198   0.9236   2.8324   1.6036   1.1520   2.1780   15.855   4.7145   13.034   5.3053 2.820744 7.097392 
1 1 1   -8   27   35 f   24.305   2.6106   6.4203   0.8491   6.9059   1.5483   5.8307   1.8801   25.727   3.0090   22.883   4.2668 2.844318 5.221140 
1 1 1   -8   27   36 o   29.304   2.4845   9.5198   0.9261   10.700   1.5514   7.7722   2.2979   32.163   2.4117   26.445   4.3446 5.718195 4.969041 
1 1 1   -8   27   37 o   8.4474   2.7900  -1.2125   0.8310  -1.6312   1.7695  -0.8417   1.5667   8.3484   3.9527   8.5464   3.9385 -0.1980438 5.579934 
1 1 1   -8   27   38 o   16.795   3.6685   3.1785   1.0831   0.7956   2.0091   5.9658   2.3501   11.745   4.9646   21.845   5.4022 -10.10036 7.336977 
1 1 1   -8   27   39 o   12.538   3.2689   1.2158   0.9050   2.7802   1.5391  -1.0168   2.1965   15.164   4.6411   9.9134   4.6045 5.250093 6.537729 
1 1 1   -8   28    1 o   25.507   3.2901   6.8430   1.1333   9.5570   2.3009   4.2086   2.2333   30.882   3.7253   20.131   5.4242 10.75063 6.580277 
1 1 1   -8   28    2 o   22.273   4.1020   5.1505   1.3241   3.8369   2.5897   6.5249   2.7095   19.552   6.0277   24.993   5.5654 -5.440529 8.204014 
1 1 1   -8   28    3 o  118.933   3.7350   0.0000   0.0000  ?   ?   141.745   8.8842  ?   ?   118.933   3.7350      ?      ? 
1 1 1   -8   28    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   28    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   28    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   28    7 o  131.083   3.7380  172.167   9.7997  172.167   9.7997  ?   ?   131.083   3.7380  ?   ?       ?      ? 
1 1 1   -8   28    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   28    9 o   96.208   1.1639   92.669   1.5260   93.039   2.6419   92.163   3.6127   96.442   1.3697   95.974   1.8821 0.4679794 2.327752 
1 1 1   -8   28   10 o   99.381   1.3604   97.775   1.7793   94.092   2.8877  103.686   4.6356   96.982   1.4888  101.779   2.2773 -4.797348 2.720760 
1 1 1   -8   28   11 o   90.722   1.3342   82.666   1.6016   83.835   2.6604   80.898   4.0243   91.543   1.4531   89.901   2.2382 1.642120 2.668496 
1 1 1   -8   28   12 o   52.691   1.2182   28.324   0.8270   30.084   1.3548   25.565   2.1228   54.841   1.2352   50.540   2.1001 4.300514 2.436367 
1 1 1   -8   28   13 o  147.662   1.9368  215.834   3.4922  210.251   5.2900  226.680   10.276  144.949   1.8248  150.374   3.4168 -5.424728 3.873499 
1 1 1   -8   28   14 o   32.519   1.5542   10.783   0.6710   11.618   1.1459   9.6031   1.6189   34.074   1.6814   30.964   2.6143 3.110575 3.108309 
1 1 1   -8   28   15 o   74.523   1.3503   54.416   1.2695   51.413   1.9599   59.938   3.6035   71.685   1.3671   77.362   2.3289 -5.677681 2.700526 
1 1 1   -8   28   16 o   15.034   3.2749   2.2160   0.7632   2.6941   1.2196   1.4162   2.0398   16.056   3.8434   14.013   5.3037 2.042500 6.549870 
1 1 1   -8   28   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   28   18 o  112.736   1.7571  127.621   2.4890  128.010   3.8984  126.935   6.8843  113.060   1.7240  112.411   3.0621 0.6494446 3.514101 
1 1 1   -8   28   19 o  102.631   1.6996  105.802   2.1787  106.150   3.3946  105.179   6.0826  102.952   1.6486  102.310   2.9726 0.6429291 3.399177 
1 1 1   -8   28   20 o  102.815   1.8220  102.599   2.3319   94.184   3.5328  118.938   6.8598   96.939   1.8222  108.691   3.1556 -11.75183 3.643945 
1 1 1   -8   28   21 o   74.751   1.5344   52.485   1.3406   46.289   1.9200   66.819   4.4421   67.985   1.4121   81.517   2.7247 -13.53167 3.068825 
1 1 1   -8   28   22 o  103.965   1.7031  109.282   2.2953  111.384   3.7294  105.916   5.9689  105.395   1.7693  102.536   2.9106 2.858345 3.406173 
1 1 1   -8   28   23 o   56.695   1.3079   32.104   1.0426   37.681   2.2395   27.246   1.9507   61.283   1.8272   52.107   1.8719 9.176746 2.615786 
1 1 1   -8   28   24 o   33.531   1.7377   11.511   0.8017   13.154   1.4991   9.6215   1.7234   36.181   2.0717   30.882   2.7903 5.298571 3.475310 
1 1 1   -8   28   25 o   48.063   1.5106   23.316   1.0169   24.422   1.9169   22.066   2.1658   49.305   1.9440   46.821   2.3128 2.483692 3.021276 
1 1 1   -8   28   26 o   49.934   1.3819   25.139   0.9714   26.597   1.8862   23.590   2.0029   51.448   1.8331   48.421   2.0683 3.027786 2.763700 
1 1 1   -8   28   27 o   36.512   1.8286   13.547   0.9072   13.895   1.5759   13.074   2.1381   37.134   2.1220   35.890   2.9787 1.244457 3.657263 
1 1 1   -8   28   28 f   55.270   1.3379   30.901   1.0289   32.155   1.8924   29.408   2.2548   56.546   1.6733   53.994   2.0881 2.552692 2.675788 
1 1 1   -8   28   29 o   56.821   1.5558   32.593   1.2052   32.241   2.0797   33.079   2.8662   56.554   1.8387   57.088   2.5103 -0.5345154 3.111666 
1 1 1   -8   28   30 o   28.695   2.1742   8.4616   0.8809   8.9272   1.7510   7.9903   1.7725   29.516   2.9663   27.874   3.1796 1.641912 4.348407 
1 1 1   -8   28   31 o   30.351   2.4955   9.6334   1.0503   10.193   1.9323   8.9672   2.3009   31.462   3.0708   29.240   3.9346 2.221983 4.991086 
1 1 1   -8   28   32 o   10.915   3.1890   0.5171   0.7978   0.2488   1.4899   0.8264   1.7172   10.120   4.2764   11.710   4.7320 -1.590415 6.378101 
1 1 1   -8   28   33 f   12.904   3.2366   1.4160   0.8170   2.4730   1.3978  -0.0707   1.9661   14.941   4.3906   10.867   4.7565 4.073757 6.473149 
1 1 1   -8   28   34 o   8.7433   2.7417  -0.2581   0.6648  -0.1782   1.1889  -0.3594   1.5084   8.3545   3.6774   9.1322   4.0675 -0.7776852 5.483469 
1 1 1   -8   28   35 o   18.197   3.3682   3.7986   0.8499   3.6219   1.4285   4.0581   2.0982   17.941   4.0732   18.453   5.3654 -0.5123100 6.736342 
1 1 1   -8   28   36 o   17.382   3.4081   3.5792   0.8699   3.8339   1.6282   3.2870   1.8678   18.153   4.5011   16.611   5.1186 1.541306 6.816152 
1 1 1   -8   28   37 o   8.6617   2.8218  -1.0513   0.8253  -2.0552   1.7326  -0.1382   1.5759   7.8694   3.7818   9.4540   4.1890 -1.584626 5.643576 
1 1 1   -8   28   38 o   13.576   3.4701   2.0871   0.8564   1.9200   1.6650   2.2641   1.7633   13.177   4.8293   13.975   4.9846 -0.7979746 6.940288 
1 1 1   -8   28   39 o   13.161   3.4069   1.0956   0.9122  -1.1366   1.5022   4.5466   2.3224   7.9063   3.7112   18.417   5.7144 -10.51030 6.813749 
1 1 1   -8   29    1 f   76.383   3.2151   58.498   3.4720   60.580   7.0564   56.482   6.8352   77.720   4.5396   75.045   4.5541 2.675499 6.430195 
1 1 1   -8   29    2 o   62.484   3.2286   38.542   2.8084   45.926   6.5034   32.929   4.9428   67.659   4.8060   57.309   4.3125 10.35049 6.457190 
1 1 1   -8   29    3 o  102.248   2.8620  104.429   4.1038  100.135   7.5448  109.550   8.9979   99.967   3.7737  104.530   4.3040 -4.562782 5.724057 
1 1 1   -8   29    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   29    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   29    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   29    7 o   35.291   2.0587   12.463   1.4531   12.463   1.4531  ?   ?    35.291   2.0587  ?   ?       ?      ? 
1 1 1   -8   29    8 o   41.398   2.0741   17.151   1.7172   17.151   1.7172  ?   ?    41.398   2.0741  ?   ?       ?      ? 
1 1 1   -8   29    9 o   71.720   1.0434   48.832   0.9806   40.302   1.5329   63.977   2.7218   63.475   1.2075   79.964   1.7019 -16.48949 2.086733 
1 1 1   -8   29   10 o  126.237   1.5186  157.661   2.5267  151.179   4.1042  168.044   6.5741  122.922   1.6694  129.552   2.5372 -6.629890 3.037194 
1 1 1   -8   29   11 o   59.485   1.2288   34.786   0.9371   33.030   1.4715   37.865   2.5805   57.462   1.2804   61.508   2.0977 -4.045364 2.457577 
1 1 1   -8   29   12 o   93.774   1.4283   89.071   1.7411   92.636   2.8570   83.509   4.4575   96.224   1.4845   91.324   2.4405 4.900719 2.856531 
1 1 1   -8   29   13 o  131.659   1.8059  175.160   3.0251  179.564   4.8292  167.774   8.0978  133.948   1.8026  129.371   3.1297 4.576920 3.611702 
1 1 1   -8   29   14 o   90.748   1.5771   82.657   1.7758   83.119   2.7525   81.817   5.0043   91.141   1.5100   90.356   2.7692 0.7847290 3.154156 
1 1 1   -8   29   15 o   86.432   1.6053   75.243   1.7650   76.419   2.8078   73.252   4.7524   87.382   1.6066   85.482   2.7797 1.899681 3.210637 
1 1 1   -8   29   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   29   17 o   80.544   1.4232   63.800   1.4007   61.191   2.1135   68.926   4.1533   78.190   1.3515   82.897   2.5051 -4.706421 2.846454 
1 1 1   -8   29   18 o  167.094   2.3028  284.566   4.7305  293.569   7.3451  268.278   13.289  171.126   2.1461  163.061   4.0750 8.064240 4.605580 
1 1 1   -8   29   19 o   55.086   1.3867   29.056   0.9256   26.281   1.3670   34.873   2.8662   51.235   1.3341   58.938   2.4315 -7.703304 2.773462 
1 1 1   -8   29   20 o  114.794   1.7424  131.628   2.4707  129.906   3.7939  134.845   7.0840  113.860   1.6660  115.727   3.0607 -1.866173 3.484738 
1 1 1   -8   29   21 o   55.384   1.5512   31.523   1.0668   33.393   1.6865   28.305   2.9030   57.734   1.4606   53.034   2.7370 4.699986 3.102309 
1 1 1   -8   29   22 o   50.996   1.6438   26.528   1.0161   27.393   1.5606   24.914   2.9123   52.283   1.4924   49.710   2.9292 2.572548 3.287527 
1 1 1   -8   29   23 o  100.227   1.7080  102.196   2.1678  105.268   3.4529   97.014   5.8245  102.438   1.6854   98.015   2.9712 4.423195 3.415936 
1 1 1   -8   29   24 o   66.090   1.3371   44.167   1.2320   47.521   2.3132   40.345   2.6358   68.822   1.6806   63.358   2.0801 5.464306 2.674142 
1 1 1   -8   29   25 o   43.001   1.4470   18.755   0.8688   20.920   1.6712   16.411   1.8094   45.633   1.8311   40.370   2.2410 5.263027 2.893987 
1 1 1   -8   29   26 o   35.655   1.8932   12.860   0.9485   15.108   1.9753   10.783   1.8248   38.672   2.5539   32.638   2.7955 6.034184 3.786429 
1 1 1   -8   29   27 o   34.373   1.8169   11.520   0.8415   9.5601   1.3701   14.641   2.1811   30.776   2.2259   37.970   2.8722 -7.193687 3.633772 
1 1 1   -8   29   28 o   15.617   3.0529   2.6200   0.7238   3.4130   1.3640   1.7234   1.5421   17.834   3.9299   13.400   4.6730 4.433622 6.105862 
1 1 1   -8   29   29 o   41.044   1.5516   16.552   0.8586   14.282   1.4070   20.106   2.2026   37.614   1.8703   44.473   2.4763 -6.859322 3.103265 
1 1 1   -8   29   30 o   26.039   2.3751   6.8807   0.8431   6.2177   1.4223   7.8459   2.0705   24.635   2.8868   27.442   3.7725 -2.806934 4.750274 
1 1 1   -8   29   31 o   40.858   1.7176   17.017   0.9513   16.979   1.6312   17.071   2.2825   40.933   1.9926   40.783   2.7984 0.1499825 3.435293 
1 1 1   -8   29   32 o   15.327   2.8711   2.3338   0.6868   0.6697   1.1735   4.6817   1.6558   10.014   3.9614   20.640   4.1571 -10.62592 5.742273 
1 1 1   -8   29   33 o   11.356   3.3546   0.5972   0.8686   0.5007   1.4807   0.7342   2.1012   10.450   4.3304   12.262   5.1246 -1.811936 6.709224 
1 1 1   -8   29   34 o   12.897   3.5857   1.3690   0.9510   1.3025   1.7633   1.4469   2.0644   12.513   4.8812   13.281   5.2539 -0.7682953 7.171439 
1 1 1   -8   29   35 o   15.874   3.4087   2.7833   0.8813   1.3210   1.6097   4.5527   1.9476   12.134   4.6780   19.614   4.9593 -7.480745 6.817465 
1 1 1   -8   29   36 o   29.094   3.1435   9.9784   1.1178   11.274   1.8708   8.0548   2.7771   32.691   2.8614   25.497   5.5982 7.193556 6.287061 
1 1 1   -8   29   37 o   13.238   3.6898   1.6501   1.0231   2.1412   2.0982   1.1827   1.9968   14.118   5.3686   12.359   5.0632 1.758658 7.379558 
1 1 1   -8   29   38 o   10.438   3.0884   0.3468   0.8102   1.4776   1.6343  -0.7649   1.6067   12.201   4.7115   8.6753   3.9942 3.525465 6.176736 
1 1 1   -8   30    1 o   76.575   2.1378   57.740   2.2633   50.931   3.9137   67.077   5.3668   71.322   2.7437   81.829   3.2793 -10.50687 4.275695 
1 1 1   -8   30    2 o   45.013   2.3741   20.411   1.4927   24.849   3.0689   16.208   2.9061   49.810   3.0806   40.216   3.6131 9.594475 4.748159 
1 1 1   -8   30    3 o  124.895   2.6278  154.828   4.4399  147.717   7.4742  165.234   10.936  121.442   3.0772  128.348   4.2604 -6.905472 5.255531 
1 1 1   -8   30    4 o  140.265   2.5939  197.222   5.1426  198.473   10.116  195.929   10.460  140.724   3.5943  139.806   3.7409 0.9175873 5.187844 
1 1 1   -8   30    5 o   83.904   1.8233   70.441   3.0597   70.441   3.0597  ?   ?    83.904   1.8233  ?   ?       ?      ? 
1 1 1   -8   30    6 o  120.350   2.2335  144.974   5.3760  144.974   5.3760  ?   ?   120.350   2.2335  ?   ?       ?      ? 
1 1 1   -8   30    7 o  155.439   2.6236  241.926   8.1562  241.926   8.1562  ?   ?   155.439   2.6236  ?   ?       ?      ? 
1 1 1   -8   30    8 o   25.204   2.3524   6.3590   1.1858   6.3590   1.1858  ?   ?    25.204   2.3524  ?   ?       ?      ? 
1 1 1   -8   30    9 o   81.414   1.0633   65.703   1.1703   62.884   1.9692   69.833   2.8846   79.287   1.2418   83.541   1.7265 -4.254044 2.126660 
1 1 1   -8   30   10 o   37.777   1.0433   14.479   0.5376   15.719   0.9615   12.905   1.2196   39.642   1.2128   35.913   1.6980 3.728340 2.086606 
1 1 1   -8   30   11 f  122.668   1.5915  153.841   2.6055  168.613   4.5158  133.693   6.1594  129.805   1.7395  115.530   2.6657 14.27514 3.183032 
1 1 1   -8   30   12 o   82.216   1.2661   67.862   1.3819   68.693   2.3040   66.616   3.4529   82.860   1.3903   81.571   2.1165 1.289108 2.532294 
1 1 1   -8   30   13 o  152.697   2.0579  231.205   3.8745  225.389   5.9167  242.239   11.225  150.046   1.9716  155.348   3.6129 -5.302567 4.115845 
1 1 1   -8   30   14 o   65.719   1.5784   41.660   1.2558   38.403   1.8616   48.412   3.8584   61.947   1.5026   69.490   2.7762 -7.542919 3.156795 
1 1 1   -8   30   15 o   67.091   2.1017   45.094   2.8201   45.094   2.8201  ?   ?    67.091   2.1017  ?   ?       ?      ? 
1 1 1   -8   30   16 o   16.590   2.6459   3.1632   0.5734   4.1656   0.8632   1.1796   1.7080   20.388   2.1170   12.793   4.8499 7.594579 5.291857 
1 1 1   -8   30   17 o   39.138   1.6711   15.425   0.7555   15.532   1.1121   15.197   2.3562   39.389   1.4116   38.887   3.0296 0.5023041 3.342296 
1 1 1   -8   30   18 o   38.064   1.5436   14.654   0.7661   15.065   1.2564   14.011   1.9630   38.780   1.6200   37.347   2.6281 1.433231 3.087223 
1 1 1   -8   30   19 o   37.503   1.6765   14.347   0.7563   14.832   1.1551   13.428   2.1903   38.480   1.5009   36.525   2.9984 1.955563 3.353074 
1 1 1   -8   30   20 o   88.413   1.5502   80.171   1.7341   85.036   2.7894   72.177   4.5834   92.127   1.5139   84.699   2.7057 7.428238 3.100440 
1 1 1   -8   30   21 o   32.533   1.8994   10.427   0.7914   9.7843   1.2380   11.566   2.1934   31.223   1.9826   33.843   3.2405 -2.620707 3.798894 
1 1 1   -8   30   22 o   45.000   1.5716   20.485   0.8894   20.825   1.4008   19.894   2.4361   45.576   1.5368   44.423   2.7419 1.153271 3.143220 
1 1 1   -8   30   23 o   25.275   2.9851   7.0968   0.8746   8.1684   1.3763   5.2285   2.3992   28.485   2.4157   22.064   5.4596 6.420979 5.970166 
1 1 1   -8   30   24 o   83.601   1.6991   71.250   1.8010   73.602   2.8754   67.307   4.8200   85.632   1.6789   81.570   2.9545 4.061691 3.398219 
1 1 1   -8   30   25 o   41.236   1.5857   17.057   0.9202   15.812   1.7111   18.506   1.9907   39.626   2.1591   42.846   2.3230 -3.219898 3.171438 
1 1 1   -8   30   26 o   24.600   2.2017   6.1671   0.7639   6.4881   1.4991   5.8337   1.5575   25.273   2.9659   23.927   3.2548 1.346252 4.403416 
1 1 1   -8   30   27 o   25.066   2.2751   6.4053   0.8028   6.1501   1.5053   6.6970   1.7203   24.557   3.0648   25.575   3.3633 -1.017740 4.550264 
1 1 1   -8   30   28 o   42.219   1.7643   18.143   1.0062   18.374   1.7234   17.821   2.4177   42.651   2.0203   41.787   2.8929 0.8643112 3.528530 
1 1 1   -8   30   29 o   28.096   2.2837   8.2304   0.8090   8.5340   1.2902   7.7199   2.1688   29.011   2.2237   27.181   3.9896 1.830088 4.567419 
1 1 1   -8   30   30 o   33.774   2.1102   11.931   0.9610   13.047   1.6957   10.472   2.2180   35.801   2.3683   31.747   3.4932 4.053143 4.220332 
1 1 1   -8   30   31 o   12.082   3.0328   1.0309   0.6966  -0.2089   1.2073   2.7218   1.6466   8.4409   3.7107   15.724   4.7981 -7.283047 6.065557 
1 1 1   -8   30   32 o   29.590   2.4421   9.6349   0.9243   11.452   1.5974   7.1393   2.1934   33.438   2.3887   25.743   4.2601 7.694323 4.884121 
1 1 1   -8   30   33 o   10.240   2.8277   0.2030   0.6795   1.8524   1.4316  -1.2872   1.2933   13.238   4.5107   7.2426   3.4112 5.995406 5.655310 
1 1 1   -8   30   34 o   13.402   3.5278   1.6150   0.9289   2.3562   1.5206   0.4516   2.3869   14.497   4.6432   12.307   5.3125 2.189898 7.055591 
1 1 1   -8   30   35 f   14.476   3.4559   2.2207   0.9111   3.4898   1.7572   0.8540   1.8924   17.166   4.8843   11.786   4.8905 5.379353 6.911776 
1 1 1   -8   30   36 o   13.163   3.3130   1.5135   0.9089   2.9645   1.5268  -0.6205   2.2456   15.802   4.5712   10.523   4.7965 5.278505 6.625910 
1 1 1   -8   30   37 o   13.319   3.5430   1.8194   0.9468   2.5590   1.7111   0.9032   2.1197   14.631   4.9315   12.006   5.0885 2.625120 7.086061 
1 1 1   -8   30   38 o   25.283   2.5808   7.0597   0.8951   6.7092   1.5544   7.5356   2.1105   24.893   3.1222   25.673   4.1103 -0.7794971 5.161654 
1 1 1   -8   31    1 o  107.147   2.3119  115.308   3.4692  118.628   6.4881  111.492   7.4557  108.827   2.9809  105.467   3.5346 3.359436 4.623791 
1 1 1   -8   31    2 o   83.913   2.0455   70.487   2.4263   73.153   4.9705   67.943   4.7401   85.462   2.9080   82.364   2.8775 3.098228 4.091040 
1 1 1   -8   31    3 o   76.686   1.9713   58.902   2.1369   58.353   4.3346   59.437   4.2148   76.331   2.8393   77.041   2.7354 -0.7101822 3.942622 
1 1 1   -8   31    4 o   91.867   2.1005   84.499   2.7237   83.500   5.2408   85.580   5.6709   91.307   2.8699   92.427   3.0678 -1.119820 4.200903 
1 1 1   -8   31    5 o  193.400   3.0450  374.701   11.778  374.701   11.778  ?   ?   193.400   3.0450  ?   ?       ?      ? 
1 1 1   -8   31    6 o   69.437   1.8736   48.249   2.6020   48.249   2.6020  ?   ?    69.437   1.8736  ?   ?       ?      ? 
1 1 1   -8   31    7 o   74.688   1.9064   55.824   2.8477   55.824   2.8477  ?   ?    74.688   1.9064  ?   ?       ?      ? 
1 1 1   -8   31    8 o  246.074   3.5954  607.202   17.695  607.202   17.695  ?   ?   246.074   3.5954  ?   ?       ?      ? 
1 1 1   -8   31    9 o   25.163   0.9728   6.8263   0.3036   8.4265   0.5161   4.5404   0.7373   29.026   0.8890   21.301   1.7306 7.724892 1.945626 
1 1 1   -8   31   10 o   53.239   1.0359   26.793   0.7297   21.129   1.1489   36.652   1.9999   45.957   1.2500   60.520   1.6522 -14.56260 2.071803 
1 1 1   -8   31   11 o   42.459   1.1090   18.240   0.6419   19.415   1.1366   16.715   1.4746   44.052   1.2901   40.865   1.8042 3.187069 2.217970 
1 1 1   -8   31   12 o   70.239   1.3960   49.113   1.2144   48.448   1.8678   50.347   3.4714   69.586   1.3421   70.891   2.4484 -1.305206 2.792071 
1 1 1   -8   31   13 o   53.146   1.9653   28.284   2.0890   28.284   2.0890  ?   ?    53.146   1.9653  ?   ?       ?      ? 
1 1 1   -8   31   14 f   55.112   1.4324   30.514   0.9885   30.735   1.5452   30.121   2.7433   55.416   1.3942   54.808   2.5026 0.6080208 2.864782 
1 1 1   -8   31   15 o   65.057   1.3890   42.215   1.1746   41.607   1.8924   43.211   3.0966   64.469   1.4676   65.645   2.3586 -1.175369 2.777930 
1 1 1   -8   31   16 o   21.794   2.1562   4.5074   0.5807   1.8616   0.9093   9.1822   1.6067   13.345   3.3972   30.244   2.6562 -16.89842 4.312349 
1 1 1   -8   31   17 o   72.527   1.4970   51.824   1.3172   49.852   1.9784   55.751   3.9414   70.560   1.4019   74.494   2.6454 -3.933655 2.993930 
1 1 1   -8   31   18 o   77.161   1.4542   60.979   1.4572   65.369   2.4177   54.319   3.6680   80.786   1.4963   73.536   2.4940 7.249733 2.908449 
1 1 1   -8   31   19 o   53.867   1.5742   29.243   1.0609   29.519   1.6589   28.754   2.9430   54.279   1.5281   53.456   2.7527 0.8230515 3.148413 
1 1 1   -8   31   20 o   71.229   1.4641   51.440   1.3198   52.845   2.0982   49.060   3.5574   72.624   1.4445   69.834   2.5470 2.790161 2.928132 
1 1 1   -8   31   21 o   54.872   1.5245   29.850   1.0557   28.791   1.6404   31.761   2.9614   53.591   1.5305   56.152   2.6369 -2.561142 3.048934 
1 1 1   -8   31   22 o   50.431   1.5781   25.831   1.0078   26.542   1.6036   24.628   2.7126   51.448   1.5585   49.415   2.7447 2.033039 3.156299 
1 1 1   -8   31   23 o   77.406   1.8535   60.875   1.7117   61.772   2.5835   59.114   5.0719   78.460   1.6464   76.353   3.3213 2.107407 3.707025 
1 1 1   -8   31   24 o   72.112   1.5740   52.831   1.4841   54.445   2.4453   50.338   3.7755   73.640   1.6603   70.584   2.6745 3.055809 3.147919 
1 1 1   -8   31   25 o   27.209   2.9161   7.9403   0.9074   8.3866   1.3855   7.0932   2.6296   28.819   2.4037   25.598   5.3139 3.220631 5.832281 
1 1 1   -8   31   26 o   51.375   1.9449   26.813   1.2099   26.871   1.8401   26.702   3.5328   51.676   1.7805   51.075   3.4585 0.6011162 3.889868 
1 1 1   -8   31   27 o   16.397   3.0884   2.8286   0.8224   4.1779   1.3271   0.6298   2.1627   20.187   3.2870   12.608   5.2295 7.579418 6.176761 
1 1 1   -8   31   28 o   40.893   1.7578   17.237   0.9673   18.383   1.6804   15.683   2.2794   42.645   1.9702   39.142   2.9118 3.503609 3.515678 
1 1 1   -8   31   29 o   43.798   1.5590   19.560   0.9548   23.528   1.9569   15.778   1.8647   48.207   2.0297   39.389   2.3670 8.817822 3.118079 
1 1 1   -8   31   30 o   30.511   2.0392   9.8793   0.8157   11.222   1.4100   8.0363   1.9354   33.244   2.1207   27.777   3.4838 5.467253 4.078496 
1 1 1   -8   31   31 o   40.463   1.9591   16.979   1.0757   17.572   1.8739   16.180   2.5252   41.499   2.2578   39.427   3.2024 2.072464 3.918259 
1 1 1   -8   31   32 o   34.477   1.9996   12.121   0.8770   11.563   1.3732   13.108   2.4269   33.687   2.0381   35.267   3.4408 -1.579430 3.999116 
1 1 1   -8   31   33 o   20.938   3.0477   4.9317   0.8716   5.3883   1.6896   4.4452   1.8002   22.126   3.9613   19.749   4.6326 2.376879 6.095373 
1 1 1   -8   31   34 o   12.263   3.5331   0.8507   1.0161   1.8893   1.8708  -0.3840   2.2241   13.634   5.0981   10.892   4.8928 2.741756 7.066125 
1 1 1   -8   31   35 o   24.689   3.0091   6.9002   1.0207   5.7938   1.9661   8.0947   2.1228   22.281   4.5692   27.098   3.9168 -4.816883 6.018267 
1 1 1   -8   31   36 o   30.564   2.1344   9.9831   0.9138   8.6630   1.8524   11.268   1.8033   28.408   3.2604   32.720   2.7556 -4.312384 4.268851 
1 1 1   -8   31   37 o   9.3833   2.9615  -0.8000   0.8770   0.7127   1.4899  -2.9645   2.1320   10.509   4.3487   8.2572   4.0213 2.252232 5.923000 
1 1 1   -8   32    1 o   64.374   2.0712   41.426   1.8809   39.423   3.5727   43.653   3.9721   62.737   2.8474   66.010   3.0087 -3.273861 4.142452 
1 1 1   -8   32    2 o  112.245   2.2818  125.874   3.6122  138.329   7.6493  114.730   6.8444  117.488   3.2554  107.002   3.1983 10.48611 4.563580 
1 1 1   -8   32    3 o   73.849   2.1575   54.653   2.2525   55.963   4.4882   53.333   4.5220   74.739   3.0026   72.958   3.0990 1.781471 4.315019 
1 1 1   -8   32    4 o   50.212   2.1553   25.303   1.5200   25.906   2.8723   24.625   3.2287   50.856   2.8240   49.569   3.2568 1.286900 4.310604 
1 1 1   -8   32    5 o   64.119   1.8613   41.143   2.3869   41.143   2.3869  ?   ?    64.119   1.8613  ?   ?       ?      ? 
1 1 1   -8   32    6 o   83.350   1.9055   69.529   3.1764   69.529   3.1764  ?   ?    83.350   1.9055  ?   ?       ?      ? 
1 1 1   -8   32    7 o  155.723   2.7381  242.934   8.5279  242.934   8.5279  ?   ?   155.723   2.7381  ?   ?       ?      ? 
1 1 1   -8   32    8 o  132.072   2.5679  174.726   6.7830  174.726   6.7830  ?   ?   132.072   2.5679  ?   ?       ?      ? 
1 1 1   -8   32    9 o   44.305   1.0826   18.554   0.5963   23.559   1.8033   16.082   0.8909   48.515   1.8585   40.095   1.1109 8.419273 2.165206 
1 1 1   -8   32   10 o   33.422   1.2282   11.290   0.5508   11.796   0.9431   10.580   1.3240   34.336   1.3733   32.507   2.0365 1.829525 2.456324 
1 1 1   -8   32   11 o   77.357   1.3992   60.014   1.4637   60.478   2.5037   59.360   3.5236   77.735   1.6104   76.979   2.2887 0.7556458 2.798464 
1 1 1   -8   32   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   32   13 o   45.880   1.2763   21.067   0.7522   21.025   1.2012   21.138   2.0122   45.835   1.3103   45.926   2.1907 -0.9114075E-01 2.552630 
1 1 1   -8   32   14 o   37.175   1.4652   14.211   0.7045   15.455   1.1704   12.331   1.7695   39.291   1.4894   35.059   2.5236 4.232151 2.930333 
1 1 1   -8   32   15 o   98.390   1.6803   92.589   2.0028   83.411   2.9553  111.888   6.2147   91.262   1.6191  105.518   2.9448 -14.25661 3.360576 
1 1 1   -8   32   16 o   20.432   2.3836   3.9225   0.6221   1.6712   0.9677   7.9749   1.7418   12.714   3.6267   28.149   3.0940 -15.43442 4.767163 
1 1 1   -8   32   17 o   90.381   1.6099   82.040   1.8139   82.154   2.8201   81.835   5.0842   90.559   1.5570   90.202   2.8182 0.3570328 3.219728 
1 1 1   -8   32   18 o   13.805   3.3569   1.3237   0.8002   0.0184   1.2810   3.4959   2.1320   9.2763   3.9446   18.333   5.4329 -9.057102 6.713895 
1 1 1   -8   32   19 o   53.088   1.4842   28.878   1.0098   30.702   1.6466   25.986   2.6112   55.353   1.4874   50.823   2.5689 4.529949 2.968431 
1 1 1   -8   32   20 o   59.867   1.4600   36.815   1.0930   39.005   1.7388   33.107   2.9430   62.391   1.3934   57.343   2.5661 5.048306 2.920032 
1 1 1   -8   32   21 o   14.867   3.4678   2.1228   0.7980   2.0767   1.2595   2.2026   2.1780   14.153   4.1706   15.581   5.5416 -1.427838 6.935613 
1 1 1   -8   32   22 o   40.171   2.0639   16.618   0.9910   17.283   1.5114   15.351   2.8785   41.488   1.8215   38.854   3.7042 2.634613 4.127851 
1 1 1   -8   32   23 f   48.205   1.7105   23.494   1.0573   23.685   1.6927   23.175   2.8170   48.563   1.7428   47.847   2.9438 0.7156982 3.420977 
1 1 1   -8   32   24 o   39.516   2.0911   16.439   0.9841   17.775   1.5206   13.990   2.7894   42.049   1.8082   36.982   3.7712 5.067139 4.182293 
1 1 1   -8   32   25 o   42.334   2.0048   17.323   1.0685   15.148   1.6189   21.544   3.1427   38.760   2.0884   45.908   3.4228 -7.147373 4.009608 
1 1 1   -8   32   26 o   21.410   3.9095   4.7016   1.0229   4.0335   1.4746   6.2147   3.3393   19.425   3.9328   23.395   6.7580 -3.969213 7.819035 
1 1 1   -8   32   27 o   20.723   3.9063   4.3353   0.9480   3.6803   1.3117   6.0426   3.4191   18.564   3.6635   22.883   6.9004 -4.319614 7.812641 
1 1 1   -8   32   28 o   25.625   2.2917   6.7106   0.8180   6.2300   1.4592   7.3236   1.8616   24.651   2.9597   26.598   3.4996 -1.946402 4.583334 
1 1 1   -8   32   29 o   35.754   1.8248   12.772   0.8668   11.658   1.4070   14.558   2.2579   33.905   2.0749   37.602   3.0024 -3.697227 3.649551 
1 1 1   -8   32   30 o   7.8214   2.5763  -1.8362   0.7543  -0.2212   1.2626  -4.2332   1.8739   8.6110   3.7901   7.0318   3.4908 1.579257 5.152683 
1 1 1   -8   32   31 o   13.448   3.2154   1.7296   0.7985   2.7740   1.4254   0.3994   1.8155   15.753   4.3724   11.144   4.7155 4.609236 6.430705 
1 1 1   -8   32   32 o   17.219   3.0046   3.4422   0.7885   4.7647   1.2902   1.3640   2.0275   21.366   3.0194   13.072   5.1956 8.293307 6.009273 
1 1 1   -8   32   33 o   14.399   3.7528   1.9893   0.9412   1.0752   1.4899   3.5574   2.5559   11.473   4.4845   17.324   6.0185 -5.851301 7.505513 
1 1 1   -8   32   34 o   17.388   3.5059   3.6046   0.9550   4.7647   1.7910   2.2794   2.0459   20.268   4.5327   14.507   5.3497 5.761787 7.011750 
1 1 1   -8   32   35 o   36.020   2.4495   13.697   1.2098   11.204   2.0367   17.344   2.9798   32.345   3.1484   39.695   3.7534 -7.350334 4.899033 
1 1 1   -8   32   36 o   10.283   3.1149   0.3987   0.7986   0.5868   1.4039   0.1505   1.8524   10.105   4.2037   10.462   4.5979 -0.3576698 6.229892 
1 1 1   -8   32   37 o   19.802   3.1286   4.7230   0.8586   5.3268   1.5299   3.9506   1.9569   21.988   3.4789   17.616   5.2008 4.371401 6.257104 
1 1 1   -8   33    1 o   25.135   3.6116   6.5336   1.2622   8.5156   2.6020   4.6664   2.4515   29.112   4.4689   21.158   5.6748 7.954206 7.223195 
1 1 1   -8   33    2 o   37.176   2.5160   13.876   1.3208   14.534   2.6173   13.207   2.6665   38.069   3.4376   36.282   3.6747 1.787010 5.031948 
1 1 1   -8   33    3 o   15.902   4.0705   1.8268   1.2482   0.2427   2.5528   3.3423   2.4422   13.400   5.6270   18.404   5.8833 -5.003368 8.140988 
1 1 1   -8   33    4 o   82.572   2.1834   68.378   2.5454   74.149   5.1671   62.776   5.0166   86.012   3.0037   79.132   3.1698 6.880608 4.366865 
1 1 1   -8   33    5 o   62.270   1.9832   38.815   2.4699   38.815   2.4699  ?   ?    62.270   1.9832  ?   ?       ?      ? 
1 1 1   -8   33    6 o   69.694   1.8579   48.617   2.5897   48.617   2.5897  ?   ?    69.694   1.8579  ?   ?       ?      ? 
1 1 1   -8   33    7 o   58.552   1.8573   34.317   2.1750   34.317   2.1750  ?   ?    58.552   1.8573  ?   ?       ?      ? 
1 1 1   -8   33    8 o  148.410   2.7261  220.751   8.0916  220.751   8.0916  ?   ?   148.410   2.7261  ?   ?       ?      ? 
1 1 1   -8   33    9 o   64.192   2.3521   41.282   3.0198   41.282   3.0198  ?   ?    64.192   2.3521  ?   ?       ?      ? 
1 1 1   -8   33   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   33   11 o   69.381   1.2061   48.017   1.1266   47.201   1.8985   49.207   2.7709   68.674   1.3822   70.087   1.9768 -1.413269 2.412103 
1 1 1   -8   33   12 o   46.795   1.2482   23.192   0.7259   26.883   1.1950   17.480   1.8493   51.832   1.1528   41.759   2.2143 10.07332 2.496414 
1 1 1   -8   33   13 o  100.681   1.5604  101.524   2.0095  101.225   3.1949  102.030   5.4159  100.544   1.5888  100.818   2.6860 -0.2743759 3.120707 
1 1 1   -8   33   14 o   76.304   1.4940   58.766   1.4067   59.692   2.1780   57.078   3.9721   77.215   1.4104   75.393   2.6343 1.821548 2.988062 
1 1 1   -8   33   15 o   32.999   1.6791   11.522   0.6630   12.884   1.0414   9.1361   1.8248   35.868   1.4517   30.130   3.0282 5.737921 3.358158 
1 1 1   -8   33   16 o   27.263   1.9496   7.4936   0.6189   7.5295   0.9155   7.4189   1.9108   27.412   1.6698   27.114   3.5237 0.2980709 3.899297 
1 1 1   -8   33   17 o   25.868   1.9125   7.1212   0.6049   8.1531   0.9769   5.4436   1.5882   28.519   1.7127   23.218   3.4202 5.300497 3.825098 
1 1 1   -8   33   18 o   44.962   1.7351   20.657   0.9464   21.400   1.4561   19.280   2.7034   46.207   1.5757   43.717   3.0919 2.490036 3.470237 
1 1 1   -8   33   19 o   64.946   1.4571   42.225   1.2063   41.828   1.9077   42.907   3.2809   64.602   1.4765   65.290   2.5126 -0.6880646 2.914280 
1 1 1   -8   33   20 o   24.742   3.0936   7.9486   0.8266   10.617   1.2503   2.7433   2.4392   32.515   1.9227   16.969   5.8809 15.54559 6.187240 
1 1 1   -8   33   21 o   52.889   1.5816   28.990   0.9952   30.788   1.5237   25.605   2.8692   55.423   1.3746   50.356   2.8490 5.067890 3.163272 
1 1 1   -8   33   22 o   31.364   2.5403   10.369   0.9058   11.013   1.3486   9.0501   2.7587   33.090   2.0378   29.637   4.6540 3.452499 5.080575 
1 1 1   -8   33   23 o   20.459   3.6872   3.7316   0.9126   2.0398   1.2810   7.9227   3.1734   14.012   4.2234   26.906   6.0451 -12.89390 7.374317 
1 1 1   -8   33   24 o   49.385   1.9562   24.813   1.1193   24.960   1.6527   24.505   3.4683   49.833   1.6583   48.937   3.5436 0.8958855 3.912401 
1 1 1   -8   33   25 o   30.580   2.8452   10.232   0.9547   11.078   1.4377   8.5617   2.8416   33.114   2.1708   28.046   5.2602 5.068953 5.690490 
1 1 1   -8   33   26 o   71.697   2.1342   51.216   1.7319   49.011   2.4852   56.285   5.7139   69.733   1.7820   73.660   3.8786 -3.926773 4.268347 
1 1 1   -8   33   27 o   17.628   3.5175   3.2887   0.8185   3.8093   1.1059   1.8063   3.1488   19.295   2.8658   15.960   6.4249 3.335018 7.035070 
1 1 1   -8   33   28 o   42.186   2.2646   16.993   1.1774   13.913   1.7326   23.525   3.6741   36.981   2.3426   47.391   3.8764 -10.41016 4.529209 
1 1 1   -8   33   29 o   29.399   3.7758   10.612   1.0944   11.935   1.5421   7.3789   3.7693   34.241   2.2519   24.557   7.2080 9.684210 7.551587 
1 1 1   -8   33   30 o   21.874   2.9643   5.2398   0.8733   4.9336   1.5790   5.6187   1.9538   21.291   3.8493   22.456   4.5090 -1.165421 5.928586 
1 1 1   -8   33   31 o   49.942   1.6839   25.625   1.1881   26.714   2.3624   24.524   2.3900   51.047   2.3139   48.838   2.4469 2.208336 3.367709 
1 1 1   -8   33   32 o   21.513   3.3128   4.8997   0.9015   3.5850   1.3855   7.3482   2.5805   17.948   3.9657   25.079   5.3076 -7.131334 6.625516 
1 1 1   -8   33   33 o   20.046   2.9087   4.4647   0.8120   3.0321   1.4899   6.1809   1.7848   16.196   4.4603   23.896   3.7347 -7.699230 5.817348 
1 1 1   -8   33   34 o   13.893   3.9344   1.8099   1.1437   1.2780   1.9907   2.5283   2.6880   12.524   5.0809   15.261   6.0085 -2.736844 7.868779 
1 1 1   -8   33   35 o   29.046   2.6592   9.2352   1.0866   7.8889   2.0490   10.755   2.3132   26.752   3.8297   31.340   3.6905 -4.587889 5.318484 
1 1 1   -8   33   36 o   33.525   2.5151   12.179   1.0997   11.511   1.7725   13.271   2.8969   32.992   2.6863   34.058   4.2529 -1.065472 5.030262 
1 1 1   -8   34    1 o   37.662   2.6955   14.305   1.4268   15.895   2.8232   12.681   2.8846   39.797   3.5470   35.527   4.0597 4.269302 5.390940 
1 1 1   -8   34    2 o   60.210   2.2178   36.328   1.8871   38.302   3.8799   34.459   3.6741   61.801   3.1390   58.619   3.1339 3.182140 4.435634 
1 1 1   -8   34    3 o   35.562   2.8708   12.874   1.4167   15.461   2.7986   10.221   2.8692   39.249   3.5652   31.876   4.5006 7.372625 5.741656 
1 1 1   -8   34    4 o   85.650   3.3769   0.0000   0.0000  ?   ?    73.608   5.7846  ?   ?    85.650   3.3769      ?      ? 
1 1 1   -8   34    5 o   93.564   2.1703   87.669   4.0612   87.669   4.0612  ?   ?    93.564   2.1703  ?   ?       ?      ? 
1 1 1   -8   34    6 o  104.172   2.6496  108.767   5.5204  108.767   5.5204  ?   ?   104.172   2.6496  ?   ?       ?      ? 
1 1 1   -8   34    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   34    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   34    9 o   59.711   1.9524   35.715   2.3316   35.715   2.3316  ?   ?    59.711   1.9524  ?   ?       ?      ? 
1 1 1   -8   34   10 f   89.539   1.1624   80.868   1.4548   88.907   2.7863   72.084   3.0443   94.241   1.4783   84.837   1.7942 9.404015 2.324792 
1 1 1   -8   34   11 o   56.068   1.0853   30.494   0.7847   27.660   1.2257   35.537   2.1811   52.575   1.1657   59.561   1.8310 -6.986717 2.170569 
1 1 1   -8   34   12 o   38.786   1.2785   15.311   0.6567   16.294   1.1121   13.895   1.6036   40.344   1.3782   37.227   2.1538 3.117142 2.557012 
1 1 1   -8   34   13 o   63.208   1.2603   40.015   1.0703   39.924   1.8063   40.148   2.6266   63.143   1.4303   63.274   2.0756 -0.1305923 2.520676 
1 1 1   -8   34   14 o   31.460   1.6142   10.161   0.6072   10.644   0.9277   9.2467   1.7572   32.602   1.4228   30.318   2.8979 2.284512 3.228378 
1 1 1   -8   34   15 o   30.360   1.6129   9.0350   0.6167   8.4818   0.9492   10.061   1.7603   29.094   1.6313   31.626   2.7829 -2.531656 3.225844 
1 1 1   -8   34   16 o   41.674   1.5768   17.475   0.8170   17.560   1.2687   17.323   2.2948   41.863   1.5153   41.485   2.7658 0.3776932 3.153696 
1 1 1   -8   34   17 o   33.912   1.8243   11.727   0.7345   12.042   1.1090   11.108   2.1750   34.661   1.5998   33.163   3.2792 1.497345 3.648625 
1 1 1   -8   34   18 o   74.061   1.6699   55.538   1.5070   56.368   2.3101   53.981   4.3346   74.986   1.5404   73.137   2.9633 1.848991 3.339795 
1 1 1   -8   34   19 o   17.612   3.1864   3.3199   0.7560   3.9690   1.1151   1.9538   2.3470   19.833   2.8113   15.392   5.7191 4.441381 6.372727 
1 1 1   -8   34   20 o   33.141   1.9726   11.036   0.7796   10.936   1.1674   11.237   2.3470   33.008   1.7683   33.275   3.5267 -0.2665558 3.945184 
1 1 1   -8   34   21 o   19.933   3.0235   4.7141   0.7173   5.8583   1.0506   2.2518   2.2610   24.125   2.1775   15.742   5.6413 8.383041 6.047001 
1 1 1   -8   34   22 o   26.326   3.1157   6.7786   0.8461   6.1409   1.1612   8.4910   3.1181   24.677   2.3529   27.975   5.7701 -3.298132 6.231348 
1 1 1   -8   34   23 o   48.099   1.8973   24.259   1.0889   26.072   1.6804   20.920   3.0935   50.935   1.6495   45.262   3.4173 5.673283 3.794609 
1 1 1   -8   34   24 o   15.196   3.7968   2.0361   0.8267   1.7633   1.1428   2.7494   2.9891   13.028   4.0016   17.364   6.4537 -4.335403 7.593614 
1 1 1   -8   34   25 o   43.694   2.0638   19.408   1.1567   19.194   1.8432   19.768   3.1058   43.579   2.1148   43.810   3.5446 -0.2309036 4.127553 
1 1 1   -8   34   26 o   34.875   3.1661   14.067   1.1795   16.275   1.8094   9.9318   3.3884   40.058   2.2585   29.692   5.9158 10.36606 6.332222 
1 1 1   -8   34   27 o   13.364   3.5492   1.4551   0.7611   1.5759   1.0445   1.1305   2.8047   12.279   3.8367   14.449   5.9721 -2.170885 7.098304 
1 1 1   -8   34   28 o   24.427   3.8204   6.6181   1.0026   6.5987   1.3824   6.6693   3.6495   25.369   2.7246   23.486   7.1386 1.883190 7.640881 
1 1 1   -8   34   29 o   44.982   2.2932   19.372   1.2098   16.312   1.7265   26.536   4.0427   40.026   2.1567   49.938   4.0478 -9.911800 4.586473 
1 1 1   -8   34   30 o   28.418   3.7973   10.594   1.0503   12.309   1.4592   6.1870   3.7478   34.747   2.0998   22.088   7.2985 12.65842 7.594515 
1 1 1   -8   34   31 o   11.390   3.8009  -0.8578   1.1035  -0.9431   1.5053  -0.6236   4.1349   8.3839   3.8624   14.396   6.5474 -6.012073 7.601776 
1 1 1   -8   34   32 o   12.913   3.3101   1.5787   0.8197   2.4791   1.5974   0.6298   1.6835   14.782   4.7614   11.045   4.5996 3.736603 6.620263 
1 1 1   -8   34   33 o   42.319   1.8186   18.714   1.0820   20.650   2.1412   16.736   2.1873   44.649   2.3978   39.988   2.7349 4.660843 3.637164 
1 1 1   -8   34   34 o   10.354   3.1743  -0.1041   0.9033   0.9585   1.4807  -1.7664   2.3163   11.049   4.4232   9.6599   4.5542 1.388913 6.348636 
1 1 1   -8   34   35 o   30.855   2.6154   10.478   1.1296   9.7167   2.0521   11.409   2.5129   29.818   3.4411   31.892   3.9397 -2.074505 5.230863 
1 1 1   -8   34   36 f   19.324   3.3996   4.7355   0.9900   6.0365   1.7172   2.9645   2.3378   23.261   3.6913   15.388   5.7098 7.872787 6.799108 
1 1 1   -8   35    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   35    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   35    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   35    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   35    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   35    6 o   68.357   1.9369   46.805   2.6481   46.805   2.6481  ?   ?    68.357   1.9369  ?   ?       ?      ? 
1 1 1   -8   35    7 o   28.444   2.8890   8.1224   1.6435   8.1224   1.6435  ?   ?    28.444   2.8890  ?   ?       ?      ? 
1 1 1   -8   35    8 o   65.218   2.1008   42.627   2.7402   42.627   2.7402  ?   ?    65.218   2.1008  ?   ?       ?      ? 
1 1 1   -8   35    9 o   17.169   4.4344   3.0904   1.5329   3.0904   1.5329  ?   ?    17.169   4.4344  ?   ?       ?      ? 
1 1 1   -8   35   10 o   12.608   1.8875   1.6563   0.4210  -0.7496   1.0353   3.3055   0.7096   7.0535   3.2301   18.162   1.9537 -11.10817 3.774950 
1 1 1   -8   35   11 o   50.561   1.0527   25.843   0.7330   27.599   1.3271   23.676   1.6374   52.508   1.2637   48.615   1.6840 3.893673 2.105455 
1 1 1   -8   35   12 o   86.826   1.3974   75.999   1.6232   77.755   2.7464   73.461   3.9690   88.104   1.5586   85.549   2.3197 2.555649 2.794711 
1 1 1   -8   35   13 o   52.340   1.2425   27.002   0.8322   25.728   1.3056   29.242   2.2948   50.692   1.2878   53.987   2.1253 -3.295246 2.485003 
1 1 1   -8   35   14 o   18.308   2.3333   2.9700   0.5348   1.4070   0.7864   6.2915   1.6712   11.646   3.2528   24.971   3.3462 -13.32564 4.666666 
1 1 1   -8   35   15 o   32.749   1.8356   10.979   0.7360   11.431   1.1428   10.162   2.0675   33.767   1.6922   31.730   3.2579 2.036886 3.671117 
1 1 1   -8   35   16 f   14.809   3.0080   2.2511   0.6698   2.8723   1.0322   1.1028   1.9077   16.591   3.2258   13.026   5.0780 3.564331 6.015975 
1 1 1   -8   35   17 o   72.508   1.5724   54.072   1.4575   57.883   2.3777   48.037   3.7663   75.981   1.5647   69.035   2.7278 6.946579 3.144704 
1 1 1   -8   35   18 f   39.398   1.9216   15.481   0.8876   15.160   1.3087   16.156   2.7587   38.873   1.6832   39.923   3.4550 -1.049500 3.843200 
1 1 1   -8   35   19 o   32.284   2.1585   10.722   0.8272   11.099   1.2534   9.9901   2.4330   33.244   1.8851   31.323   3.8838 1.920998 4.317081 
1 1 1   -8   35   20 o   58.132   1.7771   35.178   1.2888   38.176   2.0675   30.216   3.4222   61.666   1.6763   54.599   3.1340 7.067886 3.554129 
1 1 1   -8   35   21 o   20.475   3.2693   4.5427   0.7492   4.8415   1.0506   3.8001   2.6112   21.908   2.3978   19.042   6.0830 2.866037 6.538519 
1 1 1   -8   35   22 f   57.145   1.9336   34.684   1.2625   37.684   1.9016   28.757   3.7571   61.256   1.5522   53.034   3.5421 8.221668 3.867271 
1 1 1   -8   35   23 o   33.375   2.0171   10.223   0.8406   7.6001   1.2349   15.815   2.6327   27.428   2.2513   39.323   3.3475 -11.89534 4.034138 
1 1 1   -8   35   24 o   25.100   3.4643   7.5304   0.9959   9.0440   1.5053   4.5711   2.9430   29.852   2.5212   20.348   6.4536 9.503723 6.928587 
1 1 1   -8   35   25 o   19.411   3.7134   4.0216   0.9329   3.7908   1.3824   4.5005   2.8692   18.788   3.8118   20.035   6.3741 -1.246984 7.426880 
1 1 1   -8   35   26 o   10.712   3.1931  -0.6913   0.9373   1.2564   1.4100  -4.5527   2.7955   12.001   4.4381   9.4233   4.5919 2.577270 6.386124 
1 1 1   -8   35   27 o   27.863   3.4923   7.2307   0.9992   5.5634   1.3332   12.217   3.9875   23.272   2.8645   32.454   6.3702 -9.182247 6.984621 
1 1 1   -8   35   28 o   28.570   2.9893   6.6350   0.9066   3.8830   1.1827   15.670   3.8830   19.372   3.0527   37.769   5.1405 -18.39689 5.978640 
1 1 1   -8   35   29 o   35.699   2.9932   13.594   1.1977   13.403   1.7357   14.018   3.8646   36.166   2.3996   35.232   5.4845 0.9336472 5.986471 
1 1 1   -8   35   30 o   20.036   4.0343   4.3667   1.0121   3.5328   1.4377   6.3498   3.4191   17.766   4.1223   22.307   6.9360 -4.540667 8.068554 
1 1 1   -8   35   31 o   24.119   3.8432   6.4474   1.0187   5.9044   1.4100   7.8612   3.6710   23.761   2.9671   24.477   7.0907 -0.7160320 7.686448 
1 1 1   -8   35   32 o   39.753   3.3043   18.085   1.3974   18.610   2.0122   16.890   4.5742   42.429   2.3712   37.077   6.1686 5.352177 6.608654 
1 1 1   -8   35   33 o   18.943   3.6911   4.1502   1.3294   6.6755   1.9046  -1.6865   4.4022   24.558   3.8778   13.327   6.2817 11.23107 7.382229 
1 1 1   -8   35   34 o   26.986   2.6223   8.0026   0.9996   8.1930   2.0675   7.8244   1.9354   27.238   3.7951   26.733   3.6198 0.5056934 5.244625 
1 1 1   -8   35   35 o   14.282   3.6099   2.1509   1.0240   3.2901   1.6589   0.3133   2.6757   16.399   4.7716   12.166   5.4181 4.233654 7.219735 
1 1 1   -8   36    1 o   39.205   2.6203   15.566   1.4246   16.380   2.6081   14.586   3.1396   40.372   3.2301   38.038   4.1269 2.334213 5.240681 
1 1 1   -8   36    2 o  129.600   2.6840  169.096   4.8855  200.294   10.227  140.559   9.3542  141.084   3.6243  118.117   3.9597 22.96723 5.367981 
1 1 1   -8   36    3 o   69.569   2.2776   49.265   2.1993   59.256   4.3530   39.064   4.4452   76.829   2.8329   62.310   3.5670 14.51938 4.555119 
1 1 1   -8   36    4 o   35.425   2.3371   12.583   1.6558   12.583   1.6558  ?   ?    35.425   2.3371  ?   ?       ?      ? 
1 1 1   -8   36    5 o   78.596   2.1126   61.913   3.3208   61.913   3.3208  ?   ?    78.596   2.1126  ?   ?       ?      ? 
1 1 1   -8   36    6 o   52.743   2.2424   27.891   2.3654   27.891   2.3654  ?   ?    52.743   2.2424  ?   ?       ?      ? 
1 1 1   -8   36    7 o   92.728   2.1931   86.209   4.0673   86.209   4.0673  ?   ?    92.728   2.1931  ?   ?       ?      ? 
1 1 1   -8   36    8 o   42.765   2.0616   18.334   1.7633   18.334   1.7633  ?   ?    42.765   2.0616  ?   ?       ?      ? 
1 1 1   -8   36    9 o   48.694   2.0283   23.774   1.9753   23.774   1.9753  ?   ?    48.694   2.0283  ?   ?       ?      ? 
1 1 1   -8   36   10 o   32.418   2.8902   10.571   1.8739   10.571   1.8739  ?   ?    32.418   2.8902  ?   ?       ?      ? 
1 1 1   -8   36   11 o   63.843   1.1265   40.087   0.9586   37.196   1.5667   44.645   2.4699   60.952   1.2852   66.735   1.8505 -5.782681 2.253046 
1 1 1   -8   36   12 o   31.261   1.3673   9.7135   0.5711   9.3604   0.9462   10.251   1.4408   30.567   1.5477   31.955   2.2544 -1.388525 2.734526 
1 1 1   -8   36   13 o   44.764   1.3642   20.472   0.8024   21.894   1.3486   18.383   1.9814   46.750   1.4424   42.778   2.3160 3.971939 2.728381 
1 1 1   -8   36   14 o   26.939   1.7589   7.1771   0.5745   6.9212   0.8632   7.6861   1.7172   26.276   1.6426   27.603   3.1107 -1.326591 3.517740 
1 1 1   -8   36   15 o   27.591   1.8962   7.1223   0.6248   6.0979   0.9032   9.4218   2.0275   24.653   1.8318   30.529   3.3207 -5.875608 3.792400 
1 1 1   -8   36   16 o   36.384   1.7100   13.795   0.7614   14.964   1.2012   11.772   2.0797   38.632   1.5546   34.136   3.0462 4.495300 3.419999 
1 1 1   -8   36   17 o   51.762   1.6041   27.467   1.0118   28.665   1.5667   25.283   2.8570   53.474   1.4649   50.049   2.8541 3.424698 3.208142 
1 1 1   -8   36   18 o   25.911   2.7333   7.1078   0.7671   7.3820   1.1244   6.5188   2.4146   27.098   2.0746   24.724   5.0576 2.373920 5.466590 
1 1 1   -8   36   19 o   52.852   1.7540   28.655   1.0976   29.636   1.6589   26.739   3.2440   54.350   1.5261   51.353   3.1586 2.997391 3.507927 
1 1 1   -8   36   20 o   45.593   1.7305   19.771   0.8935   17.888   1.2626   24.330   3.0566   42.223   1.4952   48.964   3.1213 -6.740978 3.460958 
1 1 1   -8   36   21 o   11.229   3.3230   0.4118   0.7421   0.7956   1.0291  -0.5806   2.6604   10.088   3.7793   12.370   5.4668 -2.282424 6.645968 
1 1 1   -8   36   22 o   37.924   2.0631   14.010   0.8923   12.998   1.2749   16.371   2.9737   35.939   1.7737   39.909   3.7256 -3.970188 4.126229 
1 1 1   -8   36   23 o   20.791   3.5049   3.9498   0.8643   2.2733   1.2134   8.1009   3.0044   14.574   4.0303   27.008   5.7353 -12.43368 7.009765 
1 1 1   -8   36   24 o   18.555   3.7770   3.6358   0.9347   3.4130   1.3793   4.1042   2.9000   17.768   3.9808   19.343   6.4200 -1.574236 7.554061 
1 1 1   -8   36   25 o   30.663   2.7275   9.4498   1.0516   8.5340   1.6067   11.185   3.0443   28.894   2.7803   32.432   4.6934 -3.538845 5.455081 
1 1 1   -8   36   26 o   38.308   2.4810   15.585   1.0692   16.171   1.5729   14.340   3.3393   39.963   1.9679   36.654   4.5551 3.308697 4.962018 
1 1 1   -8   36   27 o   26.194   3.4160   7.0147   0.9714   6.1655   1.3609   9.1330   3.3946   24.492   2.7782   27.896   6.2417 -3.403566 6.832045 
1 1 1   -8   36   28 o   23.417   4.2629   5.2892   0.9967   3.9475   1.2810   9.9932   4.4913   19.131   3.4764   27.704   7.7849 -8.573278 8.525841 
1 1 1   -8   36   29 o   13.213   3.8734   0.9510   0.8353   0.1382   1.1059   3.4591   3.4130   8.6332   3.6680   17.792   6.8233 -9.158982 7.746720 
1 1 1   -8   36   30 o   24.823   4.4763   7.1369   1.2296   6.7707   1.6404   8.2330   4.9091   25.387   3.2309   24.259   8.3492 1.128181 8.952524 
1 1 1   -8   36   31 o   10.504   3.6234  -1.3784   1.0301  -1.4070   1.3640  -1.2902   4.2086   7.3260   3.4695   13.682   6.3622 -6.356183 7.246719 
1 1 1   -8   36   32 o   21.793   4.7127   4.6215   1.0474   2.5743   1.3148   12.638   5.1487   14.946   4.2161   28.640   8.4299 -13.69351 9.425447 
1 1 1   -8   36   33 o   14.244   3.7609   1.9890   1.0261   2.6634   1.5206   0.5898   3.1549   15.063   4.6139   13.425   5.9405 1.638085 7.521791 
1 1 1   -8   36   34 o   10.964   3.6146  -1.3949   1.2924   0.3348   1.8278  -5.5695   4.4114   10.643   4.6222   11.285   5.5584 -0.6419210 7.229115 
1 1 1   -8   36   35 o   20.214   4.5802   5.2472   1.2226   3.8646   1.7019   8.7736   4.3407   17.674   4.7229   22.754   7.8491 -5.080482 9.160496 
1 1 1   -8   37    1 o  146.228   2.8931  216.106   5.9687  225.693   11.698  206.119   12.187  149.602   3.9098  142.854   4.2654 6.748230 5.786194 
1 1 1   -8   37    2 o   13.544   3.9621   0.5168   1.2418   0.8018   2.4914   0.2335   2.4760   13.956   5.6763   13.133   5.5294 0.8237267 7.924262 
1 1 1   -8   37    3 o   61.035   2.4140   37.208   2.0688   42.489   4.5588   32.821   3.7878   64.958   3.5091   57.113   3.3160 7.845222 4.828015 
1 1 1   -8   37    4 o   88.090   2.2284   77.823   3.9260   77.823   3.9260  ?   ?    88.090   2.2284  ?   ?       ?      ? 
1 1 1   -8   37    5 o   75.204   2.0772   56.706   3.1242   56.706   3.1242  ?   ?    75.204   2.0772  ?   ?       ?      ? 
1 1 1   -8   37    6 o   19.924   3.7607   4.1349   1.4438   4.1349   1.4438  ?   ?    19.924   3.7607  ?   ?       ?      ? 
1 1 1   -8   37    7 o   45.311   2.3187   20.607   2.1012   20.607   2.1012  ?   ?    45.311   2.3187  ?   ?       ?      ? 
1 1 1   -8   37    8 o   71.321   2.0998   51.026   2.9952   51.026   2.9952  ?   ?    71.321   2.0998  ?   ?       ?      ? 
1 1 1   -8   37    9 o   37.408   2.7264   14.070   2.0398   14.070   2.0398  ?   ?    37.408   2.7264  ?   ?       ?      ? 
1 1 1   -8   37   10 o   51.525   2.0808   26.637   2.1443   26.637   2.1443  ?   ?    51.525   2.0808  ?   ?       ?      ? 
1 1 1   -8   37   11 o   51.826   0.9753   27.187   0.6897   28.892   1.2227   24.981   1.5821   53.722   1.1379   49.929   1.5843 3.793285 1.950644 
1 1 1   -8   37   12 o   73.961   1.2003   53.931   1.1827   50.408   1.9354   59.468   3.0413   70.940   1.3641   76.981   1.9753 -6.041298 2.400558 
1 1 1   -8   37   13 o   34.200   1.3304   11.943   0.6176   13.167   1.1028   10.386   1.4039   36.246   1.5213   32.155   2.1830 4.090836 2.660846 
1 1 1   -8   37   14 o   52.433   1.3487   28.030   0.9275   29.645   1.5483   25.617   2.3132   54.390   1.4233   50.476   2.2914 3.914005 2.697494 
1 1 1   -8   37   15 o   33.702   1.7112   11.396   0.7071   11.311   1.0813   11.557   2.0429   33.583   1.6100   33.821   3.0201 -0.2384720 3.422440 
1 1 1   -8   37   16 o   63.233   1.6527   40.170   1.2225   40.050   1.8094   40.421   3.7693   63.210   1.4313   63.256   2.9794 -0.4547882E-01 3.305383 
1 1 1   -8   37   17 o   29.531   2.0390   8.8560   0.7458   8.9610   1.1581   8.6661   2.0951   29.863   1.9391   29.199   3.5876 0.6640034 4.078078 
1 1 1   -8   37   18 o   82.963   1.7403   70.218   1.7875   72.204   2.7894   66.675   4.9766   84.811   1.6445   81.116   3.0676 3.695015 3.480592 
1 1 1   -8   37   19 o   48.306   1.8156   24.107   1.0508   25.267   1.6097   21.925   3.0259   50.167   1.6044   46.445   3.2575 3.721539 3.631154 
1 1 1   -8   37   20 o   41.300   1.9614   17.444   0.9440   17.732   1.4039   16.853   2.8815   42.004   1.6712   40.596   3.5490 1.407341 3.922772 
1 1 1   -8   37   21 o   21.886   3.2731   5.3047   0.8520   5.8061   1.2749   4.2947   2.5682   23.926   2.6642   19.846   5.9796 4.080624 6.546281 
1 1 1   -8   37   22 o   30.344   2.7941   9.9754   0.9072   10.537   1.3332   8.7798   2.8385   32.302   2.0637   28.385   5.1932 3.916933 5.588233 
1 1 1   -8   37   23 f   38.759   2.0497   14.897   0.9872   13.793   1.4991   17.025   2.8907   36.937   2.0293   40.580   3.5618 -3.643314 4.099313 
1 1 1   -8   37   24 o   18.321   3.5088   3.6803   0.9500   4.6817   1.4008   1.5698   2.9522   21.312   3.2864   15.330   6.2004 5.982410 7.017525 
1 1 1   -8   37   25 o   10.533   3.4973  -0.7001   0.8183  -0.9400   1.0813   0.0461   3.3638   6.8862   3.2109   14.180   6.2141 -7.294119 6.994657 
1 1 1   -8   37   26 o   31.682   2.9452   11.065   0.9742   11.588   1.4131   9.9041   3.1365   33.781   2.0916   29.584   5.5066 4.197466 5.890433 
1 1 1   -8   37   27 o   15.319   3.7512   0.0615   0.8403  -2.2702   1.0936   7.7967   3.6280   5.5746   2.7455   25.063   6.9820 -19.48869 7.502419 
1 1 1   -8   37   28 o   12.154   3.7240   0.6456   0.8042   0.4700   1.0476   1.2257   3.4621   9.1525   3.6969   15.155   6.4658 -6.002197 7.448061 
1 1 1   -8   37   29 o   21.109   4.2853   5.0798   1.1626   4.5988   1.6527   6.2208   3.9199   20.298   4.2121   21.919   7.4641 -1.621149 8.570575 
1 1 1   -8   37   30 o   10.226   3.6612  -1.5996   0.8970  -1.5237   1.0998  -1.9354   4.8660   6.2147   2.9930   14.238   6.6827 -8.023496 7.322337 
1 1 1   -8   37   31 f   11.976   3.9903  -0.2749   0.8423  -1.1213   1.0414   3.3055   4.4052   6.3932   3.0295   17.558   7.3833 -11.16514 7.980637 
1 1 1   -8   37   32 o   41.648   3.4684   21.299   1.4398   23.341   2.1105   16.914   4.5312   47.480   2.2225   35.815   6.5711 11.66507 6.936779 
1 1 1   -8   37   33 o   19.687   4.1200   4.8640   1.1094   5.0442   1.4684   4.3069   4.5373   21.518   3.4121   17.857   7.5003 3.660448 8.239958 
1 1 1   -8   37   34 o   14.952   4.6067   1.9637   1.3309   0.6513   1.8033   5.6617   5.0811   11.018   4.6825   18.885   7.9348 -7.867449 9.213412 
1 1 1   -8   38    1 o   41.646   2.5719   17.552   1.5086   18.831   2.9614   16.223   3.0751   43.219   3.4261   40.073   3.8368 3.145672 5.143858 
1 1 1   -8   38    2 o  110.951   2.6066  123.588   4.0629  146.488   8.7828  103.877   7.5602  120.474   3.6451  101.428   3.7269 19.04546 5.213104 
1 1 1   -8   38    3 o   33.832   2.7231   11.387   1.2801   13.348   2.9829   9.9133   2.2426   36.319   4.1065   31.344   3.5773 4.975044 5.446129 
1 1 1   -8   38    4 o   60.338   2.1129   36.523   2.5498   36.523   2.5498  ?   ?    60.338   2.1129  ?   ?       ?      ? 
1 1 1   -8   38    5 o   24.469   3.4840   6.0395   1.7050   6.0395   1.7050  ?   ?    24.469   3.4840  ?   ?       ?      ? 
1 1 1   -8   38    6 o   70.477   2.1446   49.837   3.0228   49.837   3.0228  ?   ?    70.477   2.1446  ?   ?       ?      ? 
1 1 1   -8   38    7 o   38.563   2.5054   14.942   1.9323   14.942   1.9323  ?   ?    38.563   2.5054  ?   ?       ?      ? 
1 1 1   -8   38    8 f   30.082   2.6143   9.0993   1.5729   9.0993   1.5729  ?   ?    30.082   2.6143  ?   ?       ?      ? 
1 1 1   -8   38    9 o   22.364   4.3376   5.2470   1.8708   5.2470   1.8708  ?   ?    22.364   4.3376  ?   ?       ?      ? 
1 1 1   -8   38   10 o   21.885   3.1584   4.8323   1.3824   4.8323   1.3824  ?   ?    21.885   3.1584  ?   ?       ?      ? 
1 1 1   -8   38   11 o   45.382   2.3692   20.705   2.1504   20.705   2.1504  ?   ?    45.382   2.3692  ?   ?       ?      ? 
1 1 1   -8   38   12 o   62.385   1.1163   38.020   0.9123   34.750   1.4531   43.536   2.4515   58.904   1.2334   65.866   1.8609 -6.962078 2.232580 
1 1 1   -8   38   13 o   63.878   1.2686   41.987   1.0779   46.777   1.8739   35.500   2.5375   68.323   1.3714   59.432   2.1348 8.890682 2.537293 
1 1 1   -8   38   14 o   32.201   1.6748   10.771   0.6478   11.520   1.0015   9.4003   1.8340   33.899   1.4771   30.503   3.0062 3.396011 3.349547 
1 1 1   -8   38   15 o   38.475   1.6486   15.401   0.7533   16.466   1.1551   13.403   2.1658   40.529   1.4250   36.420   2.9733 4.109417 3.297134 
1 1 1   -8   38   16 f   65.809   1.6950   43.252   1.2907   42.566   1.8893   44.731   4.0735   65.151   1.4499   66.467   3.0643 -1.315552 3.390015 
1 1 1   -8   38   17 o   41.965   1.8206   18.146   0.9309   19.003   1.4438   16.589   2.6204   43.506   1.6593   40.424   3.2412 3.082581 3.641236 
1 1 1   -8   38   18 o   93.457   1.8054   88.475   2.0554   89.002   3.1427   87.478   5.9412   94.134   1.6693   92.781   3.2018 1.353065 3.610782 
1 1 1   -8   38   19 o   66.912   1.7443   47.258   1.4170   52.150   2.2395   38.830   3.8584   72.057   1.5540   61.767   3.1234 10.28964 3.488593 
1 1 1   -8   38   20 o   13.818   3.6070   1.3124   0.7829   0.4086   1.1121   3.4621   2.6450   9.3816   3.8010   18.254   6.1313 -8.872833 7.213912 
1 1 1   -8   38   21 o   16.184   3.8120   2.3699   0.8031   1.8002   1.0936   3.9444   3.0228   13.086   3.8939   19.282   6.5547 -6.196019 7.624018 
1 1 1   -8   38   22 o   32.830   2.3962   11.409   0.9525   12.141   1.4838   10.098   2.6604   34.633   2.1422   31.028   4.2871 3.604933 4.792467 
1 1 1   -8   38   23 o   38.328   2.0964   14.509   0.9858   13.289   1.4776   16.954   2.9614   36.242   2.0386   40.414   3.6639 -4.172009 4.192799 
1 1 1   -8   38   24 o   34.102   3.6235   14.102   1.1113   15.750   1.5421   9.8519   3.9782   39.449   1.9546   28.754   6.9784 10.69503 7.246950 
1 1 1   -8   38   25 o   28.574   3.4458   9.5166   1.0103   10.389   1.4561   7.5387   3.2993   31.946   2.2790   25.203   6.5038 6.743120 6.891553 
1 1 1   -8   38   26 o   53.315   2.1584   29.652   1.3230   30.013   1.9538   28.895   4.0980   54.440   1.7945   52.190   3.9261 2.249657 4.316738 
1 1 1   -8   38   27 o   25.209   4.4060   7.2081   1.2575   6.7430   1.7234   8.4634   4.6510   25.330   3.4019   25.088   8.1289 0.2419720 8.812021 
1 1 1   -8   38   28 o   21.372   4.2203   5.3113   1.1561   5.1610   1.6312   5.6771   3.9690   21.670   3.9064   21.073   7.4821 0.5970821 8.440508 
1 1 1   -8   38   29 o   26.190   4.1565   8.9911   1.2852   10.288   1.8248   5.9013   4.3469   31.373   2.9082   21.007   7.7877 10.36651 8.312942 
1 1 1   -8   38   30 o   12.220   4.0519  -0.6355   1.2810  -1.3210   1.7971   1.0660   4.4605   8.7836   4.1115   15.656   6.9834 -6.872186 8.103822 
1 1 1   -8   38   31 o   20.055   3.5644   5.1323   1.2085   7.4834   1.7019  -0.6267   4.1687   26.401   3.2232   13.710   6.3585 12.69046 7.128806 
1 1 1   -8   38   32 o   18.275   4.1939   4.1207   1.1942   4.5281   1.6527   3.0597   4.3039   19.719   4.3096   16.832   7.1961 2.886635 8.387834 
1 1 1   -8   38   33 o   11.515   3.9361  -2.4535   0.9776  -4.5435   1.2595   4.7954   4.3684   4.8222   2.4560   18.208   7.4792 -13.38618 7.872103 
1 1 1   -8   38   34 o   12.385   4.0839  -0.1864   0.9985  -1.8063   1.2872   5.4159   4.4513   6.5368   3.1661   18.234   7.5291 -11.69712 8.167754 
1 1 1   -8   39    1 o   70.011   2.3443   49.463   2.3185   52.525   4.6664   46.439   4.6080   72.181   3.2324   67.842   3.3961 4.338631 4.688522 
1 1 1   -8   39    2 o   12.151   3.8109  -0.9562   1.3172  -1.6988   2.5743  -0.1782   2.6972   11.190   5.1116   13.112   5.6535 -1.921978 7.621740 
1 1 1   -8   39    3 o   17.412   4.5598   3.1949   1.6067   3.1949   1.6067  ?   ?    17.412   4.5598  ?   ?       ?      ? 
1 1 1   -8   39    4 o   27.385   2.9839   7.5540   1.6343   7.5540   1.6343  ?   ?    27.385   2.9839  ?   ?       ?      ? 
1 1 1   -8   39    5 o   21.725   3.9186   4.9244   1.6404   4.9244   1.6404  ?   ?    21.725   3.9186  ?   ?       ?      ? 
1 1 1   -8   39    6 o   15.637   4.8035   2.5006   1.6466   2.5006   1.6466  ?   ?    15.637   4.8035  ?   ?       ?      ? 
1 1 1   -8   39    7 o   30.147   2.5017   9.1392   1.5084   9.1392   1.5084  ?   ?    30.147   2.5017  ?   ?       ?      ? 
1 1 1   -8   39    8 o  132.575   2.5396  176.809   6.7338  176.809   6.7338  ?   ?   132.575   2.5396  ?   ?       ?      ? 
1 1 1   -8   39    9 o   52.556   2.2680   27.759   2.3839   27.759   2.3839  ?   ?    52.556   2.2680  ?   ?       ?      ? 
1 1 1   -8   39   10 o   8.1713   3.7730  -1.1520   1.4469  -1.1520   1.4469  ?   ?    8.1713   3.7730  ?   ?       ?      ? 
1 1 1   -8   39   11 o   52.391   1.9409   27.562   2.0337   27.562   2.0337  ?   ?    52.391   1.9409  ?   ?       ?      ? 
1 1 1   -8   39   12 o   7.7221   2.2290   0.2300   0.3508   0.3994   0.5222  -0.1167   1.0691   7.2298   2.6955   8.2143   3.5507 -0.9844446 4.457952 
1 1 1   -8   39   13 o   35.805   1.4520   13.180   0.6595   14.057   1.0660   11.757   1.7295   37.449   1.4232   34.161   2.5314 3.287979 2.904071 
1 1 1   -8   39   14 o   10.683   2.9252   0.6103   0.5151   0.1290   0.7250   1.7910   1.7787   7.2809   3.0244   14.086   5.0080 -6.805007 5.850421 
1 1 1   -8   39   15 o   60.500   1.5774   36.714   1.1572   36.406   1.7541   37.309   3.4007   60.249   1.4557   60.751   2.7989 -0.5025711 3.154800 
1 1 1   -8   39   16 o   39.611   1.5712   16.096   0.7927   16.970   1.2810   14.678   2.0797   41.120   1.5577   38.102   2.7292 3.018475 3.142409 
1 1 1   -8   39   17 o   83.925   1.7604   70.774   1.7467   70.035   2.5989   72.287   5.3268   83.520   1.5559   84.330   3.1583 -0.8098679 3.520749 
1 1 1   -8   39   18 o   37.221   2.0854   14.375   0.9258   15.013   1.4131   13.164   2.6849   38.626   1.8292   35.816   3.7482 2.810307 4.170764 
1 1 1   -8   39   19 o   32.787   2.0323   10.331   0.7776   9.2713   1.1182   12.752   2.5528   30.342   1.8427   35.231   3.6230 -4.889690 4.064639 
1 1 1   -8   39   20 o   22.013   3.3928   4.9216   0.8634   4.4390   1.2349   6.0426   2.8692   20.857   2.9605   23.169   6.1056 -2.311756 6.785507 
1 1 1   -8   39   21 o   16.409   3.5162   2.7379   0.7943   2.2641   1.1950   3.6772   2.3685   14.504   3.9947   18.315   5.7876 -3.810842 7.032340 
1 1 1   -8   39   22 o   58.209   2.1832   34.579   1.3917   34.259   1.9814   35.334   4.6756   58.293   1.6996   58.124   4.0221 0.1686211 4.366398 
1 1 1   -8   39   23 o   32.911   2.6494   10.860   0.9730   10.156   1.3793   12.546   3.3024   31.633   2.1802   34.189   4.8296 -2.556129 5.298887 
1 1 1   -8   39   24 o   16.453   4.1383   1.8063   0.8758   0.3103   1.1336   6.8905   3.8523   9.1535   3.7908   23.752   7.3576 -14.59885 8.276681 
1 1 1   -8   39   25 o   11.504   3.5202   0.0585   0.9980   0.7987   1.5053  -1.3978   2.9614   11.132   4.4584   11.876   5.4489 -0.7443752 7.040399 
1 1 1   -8   39   26 f   17.188   3.2828   2.6949   1.1109   5.4774   1.6097  -3.5021   3.5850   22.794   3.5310   11.582   5.5353 11.21244 6.565588 
1 1 1   -8   39   27 o   13.807   4.1508   0.9250   1.2050  -0.0215   1.7879   2.8815   3.6956   10.404   4.5449   17.210   6.9470 -6.806681 8.301665 
1 1 1   -8   39   28 o   20.144   4.9043   4.3873   1.2694   3.2717   1.6742   7.8858   5.2500   16.851   4.7589   23.437   8.5767 -6.586109 9.808546 
1 1 1   -8   39   29 o   22.727   3.4668   6.9437   1.2893   10.727   1.8924  -1.1459   4.0458   31.931   2.9632   13.522   6.2686 18.40865 6.933693 
1 1 1   -8   39   30 o   16.767   4.4173   3.1847   1.2614   3.2317   1.7603   3.0659   4.4513   16.423   4.9509   17.111   7.3170 -0.6883831 8.834568 
1 1 1   -8   39   31 o   19.402   4.4041   4.7871   1.3048   4.9183   1.8893   4.4943   4.2179   20.355   4.7273   18.449   7.4321 1.906113 8.808180 
1 1 1   -8   39   32 o   15.611   4.3470   2.5882   1.3575   3.1549   1.8954   1.1581   4.7831   15.942   5.1903   15.280   6.9747 0.6625137 8.693977 
1 1 1   -8   39   33 o   25.608   4.3919   7.8720   1.2541   6.1686   1.7142   12.515   4.6725   23.531   3.6424   27.685   7.9930 -4.153715 8.783832 
1 1 1   -8   40    1 o   68.981   2.1413   47.967   2.0881   48.811   4.2609   47.155   4.0950   69.569   3.0623   68.392   2.9938 1.177376 4.282567 
1 1 1   -8   40    2 o   57.207   2.4449   33.079   1.9772   34.495   4.0090   31.700   3.9014   58.420   3.4311   55.994   3.4838 2.426399 4.889744 
1 1 1   -8   40    3 o   37.537   1.9641   14.140   1.4746   14.140   1.4746  ?   ?    37.537   1.9641  ?   ?       ?      ? 
1 1 1   -8   40    4 o   57.541   1.9166   33.224   2.2057   33.224   2.2057  ?   ?    57.541   1.9166  ?   ?       ?      ? 
1 1 1   -8   40    5 o   43.589   2.1425   19.083   1.8678   19.083   1.8678  ?   ?    43.589   2.1425  ?   ?       ?      ? 
1 1 1   -8   40    6 o   89.133   2.1558   79.811   3.8431   79.811   3.8431  ?   ?    89.133   2.1558  ?   ?       ?      ? 
1 1 1   -8   40    7 o   45.822   2.1118   21.092   1.9354   21.092   1.9354  ?   ?    45.822   2.1118  ?   ?       ?      ? 
1 1 1   -8   40    8 f   13.300   4.9611   1.4070   1.7695   1.4070   1.7695  ?   ?    13.300   4.9611  ?   ?       ?      ? 
1 1 1   -8   40    9 f   30.350   2.6924   9.2866   1.6343   9.2866   1.6343  ?   ?    30.350   2.6924  ?   ?       ?      ? 
1 1 1   -8   40   10 f   33.585   3.1374   11.406   2.1074   11.406   2.1074  ?   ?    33.585   3.1374  ?   ?       ?      ? 
1 1 1   -8   40   11 o   9.5856   4.2825  -0.6728   1.6835  -0.6728   1.6835  ?   ?    9.5856   4.2825  ?   ?       ?      ? 
1 1 1   -8   40   12 o   39.798   1.0384   16.153   0.5252   16.945   0.8448   14.850   1.3885   41.138   1.0268   38.458   1.8053 2.679638 2.076860 
1 1 1   -8   40   13 o   34.711   1.4854   12.427   0.6321   13.170   0.9892   11.111   1.7510   36.244   1.3646   33.177   2.6389 3.067184 2.970887 
1 1 1   -8   40   14 o   16.901   2.5822   3.2965   0.5379   4.0858   0.8110   1.7418   1.5974   20.154   2.0120   13.648   4.7564 6.506811 5.164434 
1 1 1   -8   40   15 o   27.322   1.9710   7.9214   0.6134   8.6016   0.9216   6.5679   1.8340   29.272   1.5742   25.372   3.6141 3.899860 3.942071 
1 1 1   -8   40   16 o   15.648   3.2182   2.4648   0.6656   2.3839   0.9646   2.6450   2.1473   15.010   3.3025   16.286   5.5245 -1.275126 6.436317 
1 1 1   -8   40   17 o   20.316   3.0246   4.1084   0.7248   3.6280   1.0537   5.1671   2.3224   18.907   2.7865   21.724   5.3691 -2.816902 6.049110 
1 1 1   -8   40   18 o   28.152   2.8691   8.7564   0.7869   9.3235   1.1059   7.3574   2.7279   30.426   1.8174   25.878   5.4427 4.547821 5.738099 
1 1 1   -8   40   19 o   43.101   2.0437   19.564   1.0151   20.751   1.5237   17.194   3.0413   45.402   1.6780   40.800   3.7271 4.602821 4.087408 
1 1 1   -8   40   20 o   10.122   3.2450  -0.4983   0.8133   0.1505   1.1213  -2.2118   2.9614   8.8323   3.7200   11.411   5.3180 -2.578845 6.489961 
1 1 1   -8   40   21 o   16.215   3.8719   2.6017   0.9879   2.9522   1.4408   1.8371   3.1427   16.448   4.3229   15.983   6.4249 0.4656372 7.743849 
1 1 1   -8   40   22 o   11.503   3.4334   0.5467   0.7714   0.4485   1.0875   0.7864   2.6542   9.3167   3.7653   13.690   5.7425 -4.372922 6.866892 
1 1 1   -8   40   23 o   9.4977   3.1124  -1.0461   0.7992   0.1413   1.0506  -4.8200   3.3393   8.5204   3.5953   10.475   5.0815 -1.954638 6.224775 
1 1 1   -8   40   24 o   28.058   3.9719   8.8645   1.1294   8.7706   1.5483   9.1177   4.1748   29.223   2.6491   26.892   7.4891 2.330673 7.943834 
1 1 1   -8   40   25 o   12.987   3.8823   0.5381   0.9790  -0.5315   1.3824   3.1334   3.3546   8.5197   3.8407   17.455   6.7482 -8.935234 7.764609 
1 1 1   -8   40   26 o   25.841   3.6745   9.8759   1.2433   13.566   1.6896  -0.4024   4.7063   36.362   2.3233   15.319   6.9722 21.04282 7.349077 
1 1 1   -8   40   27 o   14.023   4.0866   1.0191   1.2096   2.0705   1.6404  -1.9323   4.6049   13.934   4.8235   14.113   6.5981 -0.1790171 8.173163 
1 1 1   -8   40   28 o   16.720   4.1698   3.0889   1.1439   3.3638   1.6189   2.4269   3.8984   16.993   4.6360   16.448   6.9322 0.5457821 8.339558 
1 1 1   -8   40   29 o   21.442   4.0489   5.9011   1.2133   6.8198   1.6804   3.5144   4.3653   25.236   3.3293   17.648   7.3816 7.588531 8.097700 
1 1 1   -8   40   30 f   23.109   4.1607   6.8895   1.2576   7.2376   1.8217   6.1133   4.0612   25.804   3.5299   20.415   7.5355 5.388798 8.321337 
1 1 1   -8   40   31 o   10.859   3.7603  -1.4177   1.2018  -0.9554   1.5698  -2.9276   5.1272   8.3700   3.8896   13.348   6.4367 -4.977642 7.520587 
1 1 1   -8   40   32 o   15.603   4.4174   2.4887   1.2479   0.7834   1.8125   6.2577   4.0059   11.236   4.7309   19.969   7.4614 -8.732708 8.834804 
1 1 1   -8   41    1 o   34.169   2.7867   11.853   1.3448   10.970   2.6020   12.798   2.7832   32.850   3.9604   35.487   3.9215 -2.637009 5.573392 
1 1 1   -8   41    2 o   47.024   2.6768   22.479   1.7746   21.682   3.6649   23.227   3.4406   46.180   3.9681   47.868   3.5939 -1.687996 5.353677 
1 1 1   -8   41    3 o   17.765   4.7366   3.3454   1.7142   3.3454   1.7142  ?   ?    17.765   4.7366  ?   ?       ?      ? 
1 1 1   -8   41    4 o   19.771   3.2397   3.9537   1.2810   3.9537   1.2810  ?   ?    19.771   3.2397  ?   ?       ?      ? 
1 1 1   -8   41    5 o   77.527   2.2190   60.435   3.4406   60.435   3.4406  ?   ?    77.527   2.2190  ?   ?       ?      ? 
1 1 1   -8   41    6 o   50.695   2.3178   25.857   2.3501   25.857   2.3501  ?   ?    50.695   2.3178  ?   ?       ?      ? 
1 1 1   -8   41    7 o   7.8561   3.5732  -0.7465   1.2319  -0.7465   1.2319  ?   ?    7.8561   3.5732  ?   ?       ?      ? 
1 1 1   -8   41    8 o   54.206   2.4539   29.586   2.6604   29.586   2.6604  ?   ?    54.206   2.4539  ?   ?       ?      ? 
1 1 1   -8   41    9 o   23.318   3.7810   5.5296   1.7633   5.5296   1.7633  ?   ?    23.318   3.7810  ?   ?       ?      ? 
1 1 1   -8   41   10 o   39.876   2.6655   16.045   2.1258   16.045   2.1258  ?   ?    39.876   2.6655  ?   ?       ?      ? 
1 1 1   -8   41   11 o   26.781   3.6019   7.2991   1.9292   7.2991   1.9292  ?   ?    26.781   3.6019  ?   ?       ?      ? 
1 1 1   -8   41   12 o   32.513   3.2739   10.734   2.1289   10.734   2.1289  ?   ?    32.513   3.2739  ?   ?       ?      ? 
1 1 1   -8   41   13 o   16.307   1.9945   2.3837   0.4038   1.3548   0.5929   4.5803   1.2657   11.355   2.6555   21.259   2.9767 -9.904762 3.989082 
1 1 1   -8   41   14 o   19.885   2.4402   5.0663   0.5626   7.2131   0.9062   1.5514   1.4838   26.793   1.6912   12.978   4.5781 13.81545 4.880447 
1 1 1   -8   41   15 o   36.973   1.7311   14.264   0.7769   15.314   1.2134   12.396   2.1596   39.046   1.5539   34.900   3.0940 4.145935 3.462265 
1 1 1   -8   41   16 o   30.845   1.9147   9.0314   0.7159   7.7660   1.0476   11.763   2.2610   27.769   1.8862   33.921   3.3327 -6.152510 3.829453 
1 1 1   -8   41   17 o   13.921   3.2966   1.8350   0.6898   2.0060   0.9892   1.4408   2.2794   13.713   3.5717   14.129   5.5419 -0.4161510 6.593159 
1 1 1   -8   41   18 f   42.237   1.8898   18.415   0.9809   19.062   1.5268   17.252   2.7433   43.496   1.7551   40.978   3.3473 2.518448 3.779526 
1 1 1   -8   41   19 o   18.290   3.1353   3.9467   0.7680   5.1425   1.0875   1.0721   2.6143   22.495   2.4172   14.086   5.7859 8.408904 6.270500 
1 1 1   -8   41   20 o   33.444   2.7286   11.583   1.0337   11.449   1.5022   11.876   3.3147   33.596   2.2357   33.293   4.9781 0.3028831 5.457104 
1 1 1   -8   41   21 o   16.679   3.8736   2.2150   0.8875   0.6451   1.2257   6.3345   3.2164   10.162   4.0395   23.196   6.6106 -13.03352 7.747112 
1 1 1   -8   41   22 o   21.369   3.7407   5.2326   0.9614   5.7016   1.3394   4.0397   3.4068   23.551   2.8436   19.187   6.9200 4.363983 7.481455 
1 1 1   -8   41   23 o   15.840   3.7333   0.4749   1.0030  -2.4668   1.4162   7.6155   3.4376   6.6543   3.2472   25.026   6.7235 -18.37133 7.466569 
1 1 1   -8   41   24 f   39.377   2.9226   17.077   1.1622   17.710   1.6251   15.489   4.0796   41.744   1.9465   37.009   5.5116 4.734810 5.845223 
1 1 1   -8   41   25 o   23.470   3.7157   6.0225   1.0010   5.4774   1.4223   7.3175   3.3792   22.879   3.1083   24.060   6.7500 -1.180309 7.431334 
1 1 1   -8   41   26 o   19.249   4.3507   4.0453   1.0623   3.9905   1.3670   4.2363   4.7647   19.076   3.7157   19.421   7.8681 -0.3453007 8.701335 
1 1 1   -8   41   27 o   11.297   3.7853  -1.7663   0.9160  -3.2747   1.1950   3.1857   3.9229   5.2594   2.6318   17.335   7.0985 -12.07559 7.570652 
1 1 1   -8   41   28 o   27.013   4.2338   9.5735   1.2362   10.282   1.6957   7.6677   4.5619   31.358   2.7038   22.668   8.0242 8.689627 8.467524 
1 1 1   -8   41   29 o   16.881   4.0685   3.3549   1.1003   3.6741   1.5237   2.5252   3.9598   17.695   4.3340   16.067   6.8867 1.628027 8.137022 
1 1 1   -8   41   30 f   9.7447   3.4688  -1.5045   0.8942  -1.4162   1.1213  -1.8524   4.4145   6.3526   3.0503   13.137   6.2309 -6.784151 6.937514 
1 1 1   -8   41   31 o   11.070   3.7416  -0.8105   1.1739  -0.5069   1.5852  -1.6773   4.5251   8.9181   4.0555   13.223   6.2891 -4.304391 7.483269 
1 1 1   -8   42    1 o   15.974   4.4690   0.8957   1.5895  -1.4100   2.9430   3.6035   3.4560   12.349   5.5835   19.599   6.9795 -7.249684 8.938033 
1 1 1   -8   42    2 o   22.767   4.4496   5.4712   1.9538   5.4712   1.9538  ?   ?    22.767   4.4496  ?   ?       ?      ? 
1 1 1   -8   42    3 o   40.111   2.5389   16.208   2.0367   16.208   2.0367  ?   ?    40.111   2.5389  ?   ?       ?      ? 
1 1 1   -8   42    4 o   17.997   5.1329   3.4253   1.9384   3.4253   1.9384  ?   ?    17.997   5.1329  ?   ?       ?      ? 
1 1 1   -8   42    5 o   43.364   2.1997   18.911   1.9077   18.911   1.9077  ?   ?    43.364   2.1997  ?   ?       ?      ? 
1 1 1   -8   42    6 o   29.300   3.2293   8.6938   1.8924   8.6938   1.8924  ?   ?    29.300   3.2293  ?   ?       ?      ? 
1 1 1   -8   42    7 o   87.867   2.0313   77.614   3.5697   77.614   3.5697  ?   ?    87.867   2.0313  ?   ?       ?      ? 
1 1 1   -8   42    8 o   13.726   5.2235   1.4254   1.9876   1.4254   1.9876  ?   ?    13.726   5.2235  ?   ?       ?      ? 
1 1 1   -8   42    9 o   56.483   2.1103   32.102   2.3839   32.102   2.3839  ?   ?    56.483   2.1103  ?   ?       ?      ? 
1 1 1   -8   42   10 o   22.514   3.5885   5.1640   1.6159   5.1640   1.6159  ?   ?    22.514   3.5885  ?   ?       ?      ? 
1 1 1   -8   42   11 o   16.513   5.4006   2.7740   2.0521   2.7740   2.0521  ?   ?    16.513   5.4006  ?   ?       ?      ? 
1 1 1   -8   42   12 o   29.969   3.5569   9.1699   2.1320   9.1699   2.1320  ?   ?    29.969   3.5569  ?   ?       ?      ? 
1 1 1   -8   42   13 o   9.9574   2.9070   0.2874   0.6628   0.7711   1.4561  -0.1167   1.2165   11.177   4.4153   8.7383   3.7826 2.438232 5.814054 
1 1 1   -8   42   14 o   49.260   1.4113   25.325   0.8974   28.474   1.5114   20.724   2.2088   53.257   1.4190   45.263   2.4399 7.994785 2.822556 
1 1 1   -8   42   15 o   10.407   2.9284   0.6519   0.5564   0.5007   0.8202   0.9708   1.7295   8.6180   3.3358   12.196   4.8139 -3.577565 5.856715 
1 1 1   -8   42   16 o   28.378   2.2618   8.1429   0.7765   7.9227   1.1704   8.5770   2.3071   28.005   2.0897   28.752   4.0121 -0.7467461 4.523643 
1 1 1   -8   42   17 o   19.100   3.1497   3.9096   0.7257   4.0059   1.0568   3.6987   2.3163   19.833   2.6642   18.368   5.7083 1.465155 6.299457 
1 1 1   -8   42   18 o   9.3055   2.7677  -0.4395   0.6420   0.8694   0.8694  -4.1349   2.4545   9.8173   3.5001   8.7938   4.2883 1.023478 5.535415 
1 1 1   -8   42   19 o   29.373   2.5050   9.1434   0.8787   9.5908   1.3486   8.3067   2.5221   30.751   2.1928   27.995   4.5046 2.756767 5.009979 
1 1 1   -8   42   20 o   12.165   3.5490   0.6927   0.8360   1.1704   1.1366  -0.6359   3.1611   11.222   4.0020   13.109   5.8621 -1.886950 7.097935 
1 1 1   -8   42   21 o   16.774   4.0071   2.8781   0.9959   2.7064   1.4408   3.2625   3.2256   15.680   4.4103   17.868   6.6916 -2.188408 8.014279 
1 1 1   -8   42   22 o   23.504   3.7764   6.6537   1.0283   7.4404   1.4531   4.7493   3.5174   26.897   2.7011   20.110   7.0532 6.787373 7.552751 
1 1 1   -8   42   23 f   13.240   3.7066   1.3721   0.8939   1.1919   1.3087   1.7603   2.8201   11.506   4.2715   14.975   6.0588 -3.469403 7.413148 
1 1 1   -8   42   24 o   34.579   3.0484   11.832   1.1478   10.098   1.5790   16.447   4.2025   31.303   2.5221   37.855   5.5508 -6.552153 6.096898 
1 1 1   -8   42   25 o   19.866   3.8527   4.4127   0.9552   4.1073   1.3517   5.1487   3.2563   19.401   3.6182   20.331   6.8031 -0.9300671 7.705378 
1 1 1   -8   42   26 o   16.443   4.2025   2.7854   1.0225   1.8954   1.4316   5.0104   3.5789   13.232   4.5107   19.655   7.0922 -6.422821 8.405072 
1 1 1   -8   42   27 o   21.063   3.7142   5.6955   1.2593   7.9657   1.8309   0.6943   4.0335   27.293   3.3542   14.834   6.6280 12.45942 7.428399 
1 1 1   -8   42   28 o   30.264   4.1362   11.755   1.2633   12.199   1.7633   10.632   4.4544   34.114   2.5844   26.413   7.8583 7.701336 8.272367 
1 1 1   -8   42   29 o   23.169   3.7950   7.5409   1.2317   9.6399   1.7418   2.4730   4.2056   30.157   2.8879   16.181   7.0191 13.97586 7.589960 
1 1 1   -8   42   30 f   13.434   4.3511   1.0576   0.9818   0.4209   1.1981   3.9475   5.4374   9.2589   3.8696   17.609   7.7945 -8.350102 8.702208 
1 1 1   -8   42   31 o   16.244   3.8602   2.9873   1.1675   4.2240   1.5514  -0.7741   4.7186   18.826   4.2246   13.661   6.4619 5.164471 7.720313 
1 1 1   -8   43    1 o   31.069   4.0714   10.238   1.7498   11.182   3.5574   9.3235   3.4437   32.804   5.4222   29.333   6.0749 3.470507 8.142751 
1 1 1   -8   43    2 o   35.074   2.4217   12.399   1.6988   12.399   1.6988  ?   ?    35.074   2.4217  ?   ?       ?      ? 
1 1 1   -8   43    3 o   26.157   3.5469   6.9581   1.8555   6.9581   1.8555  ?   ?    26.157   3.5469  ?   ?       ?      ? 
1 1 1   -8   43    4 o   29.469   3.1326   8.8013   1.8463   8.8013   1.8463  ?   ?    29.469   3.1326  ?   ?       ?      ? 
1 1 1   -8   43    5 f   21.101   4.1739   4.7094   1.6988   4.7094   1.6988  ?   ?    21.101   4.1739  ?   ?       ?      ? 
1 1 1   -8   43    6 o   30.138   3.6491   9.2559   2.1995   9.2559   2.1995  ?   ?    30.138   3.6491  ?   ?       ?      ? 
1 1 1   -8   43    7 f   31.125   2.9214   9.8089   1.8186   9.8089   1.8186  ?   ?    31.125   2.9214  ?   ?       ?      ? 
1 1 1   -8   43    8 o   65.442   2.2837   43.165   2.9891   43.165   2.9891  ?   ?    65.442   2.2837  ?   ?       ?      ? 
1 1 1   -8   43    9 o   47.178   2.5264   22.484   2.3839   22.484   2.3839  ?   ?    47.178   2.5264  ?   ?       ?      ? 
1 1 1   -8   43   10 o   47.966   2.1551   23.191   2.0675   23.191   2.0675  ?   ?    47.966   2.1551  ?   ?       ?      ? 
1 1 1   -8   43   11 o   24.431   3.2253   6.0826   1.5759   6.0826   1.5759  ?   ?    24.431   3.2253  ?   ?       ?      ? 
1 1 1   -8   43   12 o   38.619   2.5892   15.108   1.9999   15.108   1.9999  ?   ?    38.619   2.5892  ?   ?       ?      ? 
1 1 1   -8   43   13 o   36.862   2.6501   13.790   1.9538   13.790   1.9538  ?   ?    36.862   2.6501  ?   ?       ?      ? 
1 1 1   -8   43   14 o   20.476   2.0206   4.0181   0.5059   3.4775   0.7465   5.1548   1.5698   18.562   2.0108   22.391   3.5054 -3.828648 4.041209 
1 1 1   -8   43   15 f   17.631   2.8435   3.1348   0.6076   2.8232   0.8909   3.8031   1.9108   16.656   2.6743   18.607   5.0190 -1.950096 5.686992 
1 1 1   -8   43   16 o   8.7255   2.8884  -1.6571   0.8407  -2.4699   1.4316  -0.5007   2.0367   6.7552   3.2907   10.696   4.7478 -3.940568 5.776757 
1 1 1   -8   43   17 o   26.509   2.2132   6.5112   0.7090   5.0811   1.0199   9.7720   2.3255   22.377   2.2789   30.642   3.7947 -8.264297 4.426392 
1 1 1   -8   43   18 o   24.988   2.7980   6.2263   0.8081   5.4221   1.1766   7.9903   2.5805   23.057   2.5515   26.919   4.9805 -3.861891 5.596005 
1 1 1   -8   43   19 o   13.368   3.4558   1.5521   0.7142   1.5974   0.9830   1.4316   2.6112   12.279   3.6995   14.458   5.8381 -2.179391 6.911567 
1 1 1   -8   43   20 o   15.085   3.7431   2.1741   0.8390   1.7879   1.2012   3.0689   2.7832   13.001   4.1229   17.170   6.2485 -4.169895 7.486147 
1 1 1   -8   43   21 o   44.842   2.2033   21.494   1.1204   22.638   1.6650   19.142   3.4253   47.288   1.7605   42.396   4.0396 4.891827 4.406541 
1 1 1   -8   43   22 o   13.620   3.7906   1.4546   0.9558   1.6896   1.3701   0.9124   3.1611   12.820   4.4110   14.419   6.1659 -1.598577 7.581210 
1 1 1   -8   43   23 o   13.247   3.6979   1.0539   0.9595   1.9845   1.2872  -1.6712   3.7693   13.478   4.2673   13.016   6.0404 0.4611254 7.395751 
1 1 1   -8   43   24 o   17.657   3.3561   3.3057   1.0765   5.5327   1.5944  -1.3240   3.3147   22.860   3.4872   12.454   5.7353 10.40572 6.712280 
1 1 1   -8   43   25 o   15.398   4.2067   2.3419   1.1018   1.8954   1.5759   3.3792   3.6618   13.357   4.7175   17.440   6.9664 -4.083712 8.413381 
1 1 1   -8   43   26 o   16.841   4.2606   2.7764   1.1319   0.9339   1.6497   6.8045   3.6065   11.433   4.6306   22.248   7.1531 -10.81473 8.521149 
1 1 1   -8   43   27 o   18.624   4.1287   4.2667   1.2140   5.0842   1.6159   1.7971   4.8814   21.141   3.9679   16.108   7.2416 5.033354 8.257417 
1 1 1   -8   43   28 o   19.396   4.5359   4.7613   1.3508   4.9951   1.8248   4.0950   5.2009   20.598   4.5511   18.193   7.8476 2.404573 9.071741 
1 1 1   -8   43   29 o   20.155   4.1273   5.2888   1.4158   6.7799   1.9016   0.9431   5.5419   24.625   3.8610   15.684   7.2960 8.941384 8.254631 
1 1 1   -8   43   30 o   14.837   4.4969   2.1157   1.3517   0.8233   1.9231   5.1732   4.5496   11.436   4.8469   18.237   7.5760 -6.800625 8.993760 
1 1 1   -8   44    1 o   16.622   6.2976   2.2487   2.8785   2.2487   2.8785  ?   ?    16.622   6.2976  ?   ?       ?      ? 
1 1 1   -8   44    2 o   32.313   3.2466   10.608   2.0982   10.608   2.0982  ?   ?    32.313   3.2466  ?   ?       ?      ? 
1 1 1   -8   44    3 o   55.802   1.9323   31.316   2.1565   31.316   2.1565  ?   ?    55.802   1.9323  ?   ?       ?      ? 
1 1 1   -8   44    4 o   8.9254   4.0032  -0.6328   1.4838  -0.6328   1.4838  ?   ?    8.9254   4.0032  ?   ?       ?      ? 
1 1 1   -8   44    5 o   13.000   4.9249   1.3087   1.7603   1.3087   1.7603  ?   ?    13.000   4.9249  ?   ?       ?      ? 
1 1 1   -8   44    6 o   20.010   4.9492   4.3254   1.9722   4.3254   1.9722  ?   ?    20.010   4.9492  ?   ?       ?      ? 
1 1 1   -8   44    7 o   33.716   2.4464   11.486   1.6497   11.486   1.6497  ?   ?    33.716   2.4464  ?   ?       ?      ? 
1 1 1   -8   44    8 o   31.386   3.4942   10.070   2.1934   10.070   2.1934  ?   ?    31.386   3.4942  ?   ?       ?      ? 
1 1 1   -8   44    9 o   10.418   4.4346   0.0922   1.6220   0.0922   1.6220  ?   ?    10.418   4.4346  ?   ?       ?      ? 
1 1 1   -8   44   10 o   17.209   5.2462   3.1611   1.9692   3.1611   1.9692  ?   ?    17.209   5.2462  ?   ?       ?      ? 
1 1 1   -8   44   11 o   11.849   5.0613   0.1444   2.1258   0.1444   2.1258  ?   ?    11.849   5.0613  ?   ?       ?      ? 
1 1 1   -8   44   12 o   19.080   5.5468   3.9967   2.2426   3.9967   2.2426  ?   ?    19.080   5.5468  ?   ?       ?      ? 
1 1 1   -8   44   13 o   25.557   4.7750   7.0810   2.3501   7.0810   2.3501  ?   ?    25.557   4.7750  ?   ?       ?      ? 
1 1 1   -8   44   14 o   11.666   2.2777   1.4036   0.3792   1.7633   0.5437   0.5745   1.2534   13.204   2.0591   10.128   4.0634 3.075206 4.555301 
1 1 1   -8   44   15 o   24.194   2.0913   5.9257   0.6255   5.7539   0.9585   6.2484   1.8002   23.852   2.0092   24.537   3.6684 -0.6846333 4.182536 
1 1 1   -8   44   16 o   27.825   2.0593   7.6125   0.6891   6.9581   1.0168   8.9887   2.1381   26.234   1.9380   29.417   3.6342 -3.182648 4.118627 
1 1 1   -8   44   17 o   19.291   3.2793   3.8375   0.7098   3.5973   0.9769   4.4759   2.5958   18.766   2.6029   19.816   6.0200 -1.050444 6.558583 
1 1 1   -8   44   18 o   16.880   3.3664   2.9366   0.6963   2.7341   0.9646   3.4621   2.5037   16.021   3.1218   17.738   5.9653 -1.716661 6.732761 
1 1 1   -8   44   19 o   32.162   3.0695   11.836   0.9889   12.884   1.4285   9.4802   3.2133   35.632   2.0045   28.692   5.8025 6.939760 6.138953 
1 1 1   -8   44   20 o   21.156   3.6980   4.8336   0.9619   4.4237   1.3947   5.7446   3.0996   20.554   3.3928   21.758   6.5719 -1.204634 7.396043 
1 1 1   -8   44   21 o   14.086   3.8863   1.5592   0.8679   1.7910   1.1182   0.7557   3.8769   12.870   3.9595   15.302   6.6886 -2.431730 7.772666 
1 1 1   -8   44   22 o   14.408   4.0121   1.7764   1.0190   1.7357   1.4316   1.8770   3.5359   12.945   4.5035   15.870   6.6412 -2.925072 8.024137 
1 1 1   -8   44   23 o   15.954   3.9683   2.6158   1.0596   3.0812   1.5176   1.5391   3.5113   16.469   4.4866   15.440   6.5468 1.028469 7.936613 
1 1 1   -8   44   24 o   17.350   3.7367   3.2902   1.1610   4.9736   1.6712  -0.5407   3.8031   21.026   4.1209   13.673   6.2347 7.353939 7.473451 
1 1 1   -8   44   25 o   13.971   3.9781   1.6880   0.9571   1.4469   1.3025   2.3562   3.6096   11.928   4.2811   16.014   6.7063 -4.086408 7.956282 
1 1 1   -8   44   26 o   20.917   3.6698   5.8479   1.1140   7.4711   1.5421   1.6251   4.0120   26.547   2.9046   15.288   6.7403 11.25921 7.339507 
1 1 1   -8   44   27 o   15.814   4.1051   2.4751   1.1355   3.2410   1.4715  -0.1137   4.9736   16.630   4.3678   14.999   6.9519 1.631825 8.210153 
1 1 1   -8   44   28 o   13.330   4.0089   1.3937   1.0767   1.3609   1.4684   1.4838   4.0366   11.753   4.4848   14.906   6.6463 -3.153020 8.017883 
1 1 1   -8   44   29 f   12.680   3.9146   0.9893   1.1061   1.1643   1.5206   0.5222   4.0581   11.366   4.5051   13.995   6.4032 -2.629704 7.829283 
1 1 1   -8   45    1 o   17.766   5.0621   3.3946   1.8862   3.3946   1.8862  ?   ?    17.766   5.0621  ?   ?       ?      ? 
1 1 1   -8   45    2 o   58.848   2.4457   35.008   2.8785   35.008   2.8785  ?   ?    58.848   2.4457  ?   ?       ?      ? 
1 1 1   -8   45    3 o   34.167   3.0480   11.873   2.0828   11.873   2.0828  ?   ?    34.167   3.0480  ?   ?       ?      ? 
1 1 1   -8   45    4 o   22.203   3.2307   5.0258   1.4346   5.0258   1.4346  ?   ?    22.203   3.2307  ?   ?       ?      ? 
1 1 1   -8   45    5 f   16.610   5.3072   2.8815   1.9876   2.8815   1.9876  ?   ?    16.610   5.3072  ?   ?       ?      ? 
1 1 1   -8   45    6 o   21.345   4.9495   4.9490   2.0736   4.9490   2.0736  ?   ?    21.345   4.9495  ?   ?       ?      ? 
1 1 1   -8   45    7 o   26.905   3.8193   7.4527   2.0552   7.4527   2.0552  ?   ?    26.905   3.8193  ?   ?       ?      ? 
1 1 1   -8   45    8 o   23.490   4.8150   5.9781   2.1842   5.9781   2.1842  ?   ?    23.490   4.8150  ?   ?       ?      ? 
1 1 1   -8   45    9 f   25.754   4.0973   6.8843   2.1105   6.8843   2.1105  ?   ?    25.754   4.0973  ?   ?       ?      ? 
1 1 1   -8   45   10 o   47.011   2.7217   22.484   2.5590   22.484   2.5590  ?   ?    47.011   2.7217  ?   ?       ?      ? 
1 1 1   -8   45   11 o   26.623   4.3387   7.4189   2.3101   7.4189   2.3101  ?   ?    26.623   4.3387  ?   ?       ?      ? 
1 1 1   -8   45   12 o   18.618   5.5232   3.8369   2.2026   3.8369   2.2026  ?   ?    18.618   5.5232  ?   ?       ?      ? 
1 1 1   -8   45   13 o   9.7341   4.4239  -0.9308   1.8801  -0.9308   1.8801  ?   ?    9.7341   4.4239  ?   ?       ?      ? 
1 1 1   -8   45   14 o   9.0572   4.1838  -1.2657   1.7818  -1.2657   1.7818  ?   ?    9.0572   4.1838  ?   ?       ?      ? 
1 1 1   -8   45   15 o   15.010   2.6409   2.3947   0.4837   2.5252   0.6881   2.0859   1.6282   15.775   2.1811   14.246   4.8105 1.529024 5.281866 
1 1 1   -8   45   16 o   14.202   3.2710   1.8593   0.6506   1.1305   0.9431   3.4806   2.0982   10.743   3.6612   17.662   5.4217 -6.919087 6.542065 
1 1 1   -8   45   17 o   33.547   1.9800   10.733   0.7831   9.2129   1.1244   14.220   2.5805   30.169   1.8634   36.925   3.4942 -6.756006 3.960025 
1 1 1   -8   45   18 o   15.249   3.6582   2.1743   0.7812   1.4039   1.1059   4.0274   2.6604   11.768   3.9646   18.729   6.1491 -6.960999 7.316401 
1 1 1   -8   45   19 o   16.353   3.5136   2.8816   0.8026   2.7341   1.1919   3.1857   2.4576   15.759   3.8168   16.947   5.9002 -1.188093 7.027136 
1 1 1   -8   45   20 o   12.406   3.4005   0.6217   0.9411   2.0859   1.3609  -2.6604   3.0505   13.828   4.3888   10.983   5.1954 2.844364 6.801030 
1 1 1   -8   45   21 o   18.881   4.0568   3.9732   1.0358   3.4683   1.5053   5.0872   3.3208   17.531   4.3163   20.232   6.8701 -2.701796 8.113547 
1 1 1   -8   45   22 o   10.652   3.4083  -0.2599   0.8704   0.3871   1.1674  -2.1565   3.4222   9.3109   3.8508   11.994   5.6247 -2.682684 6.816610 
1 1 1   -8   45   23 o   10.343   3.4595  -0.5842   0.8685  -0.2918   1.1336  -1.5421   3.7140   7.9146   3.5257   12.771   5.9533 -4.856561 6.918944 
1 1 1   -8   45   24 o   15.895   4.2790   2.2359   0.8960   1.1459   1.1489   6.0979   4.0704   10.930   4.0110   20.860   7.5599 -9.929560 8.558053 
1 1 1   -8   45   25 o   12.510   4.0569   0.1926   1.2630  -0.0584   1.7756   0.8110   4.3745   10.074   4.4572   14.947   6.7799 -4.872983 8.113783 
1 1 1   -8   45   26 o   13.216   4.3300   0.1311   1.3259  -0.9370   1.8094   3.0597   4.9613   9.1450   4.2213   17.288   7.5615 -8.142648 8.659971 
1 1 1   -8   45   27 o   19.940   4.6074   5.2113   1.2969   4.9428   1.7111   6.0518   5.3576   20.502   4.3095   19.378   8.1451 1.124035 9.214889 
1 1 1   -8   45   28 o   14.141   4.3395   1.7004   1.3477   1.4131   1.9016   2.3992   4.6264   12.385   4.9899   15.897   7.1010 -3.512021 8.678905 
1 1 1   -8   46    1 o   7.6604   3.6169  -1.6435   1.4715  -1.6435   1.4715  ?   ?    7.6604   3.6169  ?   ?       ?      ? 
1 1 1   -8   46    2 o   33.182   3.1523   11.247   2.0920   11.247   2.0920  ?   ?    33.182   3.1523  ?   ?       ?      ? 
1 1 1   -8   46    3 o   15.168   5.2139   2.2825   1.9139   2.2825   1.9139  ?   ?    15.168   5.2139  ?   ?       ?      ? 
1 1 1   -8   46    4 o   15.397   5.4356   2.2948   2.0920   2.2948   2.0920  ?   ?    15.397   5.4356  ?   ?       ?      ? 
1 1 1   -8   46    5 o   32.618   3.5083   10.936   2.2886   10.936   2.2886  ?   ?    32.618   3.5083  ?   ?       ?      ? 
1 1 1   -8   46    6 o   43.349   2.3634   19.034   2.0490   19.034   2.0490  ?   ?    43.349   2.3634  ?   ?       ?      ? 
1 1 1   -8   46    7 o   36.164   3.3724   13.431   2.4392   13.431   2.4392  ?   ?    36.164   3.3724  ?   ?       ?      ? 
1 1 1   -8   46    8 o   10.823   4.7414  -0.2550   1.9569  -0.2550   1.9569  ?   ?    10.823   4.7414  ?   ?       ?      ? 
1 1 1   -8   46    9 o   51.566   2.7315   27.117   2.8170   27.117   2.8170  ?   ?    51.566   2.7315  ?   ?       ?      ? 
1 1 1   -8   46   10 o   22.325   5.0565   5.5235   2.2057   5.5235   2.2057  ?   ?    22.325   5.0565  ?   ?       ?      ? 
1 1 1   -8   46   11 o   37.094   3.3417   14.193   2.4791   14.193   2.4791  ?   ?    37.094   3.3417  ?   ?       ?      ? 
1 1 1   -8   46   12 o   8.9550   4.1394  -1.2595   1.7480  -1.2595   1.7480  ?   ?    8.9550   4.1394  ?   ?       ?      ? 
1 1 1   -8   46   13 o   17.226   5.8020   3.1918   2.3685   3.1918   2.3685  ?   ?    17.226   5.8020  ?   ?       ?      ? 
1 1 1   -8   46   14 o   6.2651   3.0382  -1.9384   1.1919  -1.9384   1.1919  ?   ?    6.2651   3.0382  ?   ?       ?      ? 
1 1 1   -8   46   15 o   14.756   5.8288   1.7326   2.5375   1.7326   2.5375  ?   ?    14.756   5.8288  ?   ?       ?      ? 
1 1 1   -8   46   16 o   35.098   1.7410   12.689   0.7219   12.884   1.0844   12.300   2.1596   35.743   1.5170   34.452   3.1342 1.290295 3.482018 
1 1 1   -8   46   17 o   18.065   3.1241   3.7326   0.7068   4.2209   1.0138   2.6081   2.3347   20.290   2.4982   15.839   5.7270 4.450789 6.248135 
1 1 1   -8   46   18 o   20.551   3.1904   4.6546   0.7541   4.6602   1.0844   4.6418   2.4760   21.290   2.5467   19.811   5.8506 1.478863 6.380830 
1 1 1   -8   46   19 o   11.327   3.4956   0.0467   1.0056   0.6390   1.5544  -1.0383   2.8477   10.860   4.4613   11.794   5.3826 -0.9335833 6.991103 
1 1 1   -8   46   20 o   10.750   3.2950   0.0461   0.8574   0.7680   1.2442  -1.5544   2.7587   10.349   4.0836   11.152   5.1722 -0.8026505 6.589938 
1 1 1   -8   46   21 o   12.061   3.2341   0.4073   0.8924   2.1535   1.2503  -3.9475   3.1181   13.904   4.1687   10.218   4.9455 3.686048 6.468144 
1 1 1   -8   46   22 o   17.902   4.0979   3.7043   1.1200   4.1472   1.5452   2.5375   4.0704   19.110   4.1589   16.695   7.0623 2.414579 8.195897 
1 1 1   -8   46   23 o   14.161   4.1128   1.3697   1.0700   0.0614   1.5176   4.4974   3.6280   9.6549   4.2027   18.666   7.0708 -9.011480 8.225509 
1 1 1   -8   46   24 o   9.4284   3.2767  -2.1220   1.0621  -1.7603   1.4930  -3.0136   3.6803   7.3648   3.5323   11.492   5.5200 -4.127218 6.553472 
1 1 1   -8   46   25 o   13.069   4.0968   0.7669   1.1902   0.9800   1.6036   0.1536   4.6172   11.333   4.5756   14.804   6.7970 -3.470877 8.193602 
1 1 1   -8   46   26 o   7.8911   3.7607  -1.5913   1.6251  -1.5913   1.6251  ?   ?    7.8911   3.7607  ?   ?       ?      ? 
1 1 1   -8   46   27 o   10.632   4.6179   0.3656   1.8248   0.3656   1.8248  ?   ?    10.632   4.6179  ?   ?       ?      ? 
1 1 1   -8   47    1 o   45.830   2.6276   21.366   2.4084   21.366   2.4084  ?   ?    45.830   2.6276  ?   ?       ?      ? 
1 1 1   -8   47    2 o   28.714   3.9317   8.5647   2.2579   8.5647   2.2579  ?   ?    28.714   3.9317  ?   ?       ?      ? 
1 1 1   -8   47    3 o   58.367   1.9974   34.413   2.3316   34.413   2.3316  ?   ?    58.367   1.9974  ?   ?       ?      ? 
1 1 1   -8   47    4 o   10.567   4.5347   0.0522   1.7203   0.0522   1.7203  ?   ?    10.567   4.5347  ?   ?       ?      ? 
1 1 1   -8   47    5 o   16.998   5.0748   3.1488   1.8555   3.1488   1.8555  ?   ?    16.998   5.0748  ?   ?       ?      ? 
1 1 1   -8   47    6 o   5.6607   2.8007  -2.6419   1.1766  -2.6419   1.1766  ?   ?    5.6607   2.8007  ?   ?       ?      ? 
1 1 1   -8   47    7 o   25.930   4.8593   7.3574   2.4269   7.3574   2.4269  ?   ?    25.930   4.8593  ?   ?       ?      ? 
1 1 1   -8   47    8 o   33.260   3.1866   11.379   2.1197   11.379   2.1197  ?   ?    33.260   3.1866  ?   ?       ?      ? 
1 1 1   -8   47    9 o   13.672   4.9894   1.7234   1.7756   1.7234   1.7756  ?   ?    13.672   4.9894  ?   ?       ?      ? 
1 1 1   -8   47   10 o   14.018   5.3407   1.6650   2.0797   1.6650   2.0797  ?   ?    14.018   5.3407  ?   ?       ?      ? 
1 1 1   -8   47   11 o   14.735   5.5925   1.9169   2.2733   1.9169   2.2733  ?   ?    14.735   5.5925  ?   ?       ?      ? 
1 1 1   -8   47   12 o   16.505   5.4848   2.9399   2.1166   2.9399   2.1166  ?   ?    16.505   5.4848  ?   ?       ?      ? 
1 1 1   -8   47   13 o   23.930   4.2889   6.2423   1.9784   6.2423   1.9784  ?   ?    23.930   4.2889  ?   ?       ?      ? 
1 1 1   -8   47   14 o   14.203   5.5745   1.6404   2.3071   1.6404   2.3071  ?   ?    14.203   5.5745  ?   ?       ?      ? 
1 1 1   -8   47   15 o   38.943   3.0725   15.732   2.3931   15.732   2.3931  ?   ?    38.943   3.0725  ?   ?       ?      ? 
1 1 1   -8   47   16 o   17.419   2.6347   3.4024   0.5029   3.6342   0.7096   2.8385   1.7265   18.922   1.8751   15.916   4.9246 3.006070 5.269477 
1 1 1   -8   47   17 o   36.356   1.9567   14.184   0.8113   15.166   1.2165   12.217   2.4361   38.729   1.5705   33.983   3.5843 4.746765 3.913314 
1 1 1   -8   47   18 o   16.240   3.4796   2.6701   0.7053   2.0920   0.9769   4.1718   2.5375   13.796   3.5267   18.683   5.9993 -4.886591 6.959125 
1 1 1   -8   47   19 f   23.284   3.0750   5.5379   0.8299   4.6080   1.1981   7.6339   2.7003   21.062   2.8442   25.505   5.4527 -4.443605 6.149910 
1 1 1   -8   47   20 o   15.140   3.6761   2.3185   0.9490   3.0321   1.3394   0.5837   3.2563   16.370   4.0969   13.911   6.1049 2.458558 7.352155 
1 1 1   -8   47   21 o   12.499   3.6154   0.8951   0.9785   1.6435   1.4070  -0.8141   3.2133   12.554   4.4550   12.444   5.6954 0.1100187 7.230858 
1 1 1   -8   47   22 o   10.067   4.1393   0.5837   1.3394   0.5837   1.3394  ?   ?    10.067   4.1393  ?   ?       ?      ? 
1 1 1   -8   47   23 o   11.479   3.7213  -1.1180   0.8537  -2.7310   1.1182   4.0888   3.6096   5.2760   2.6297   17.683   6.9625 -12.40667 7.442532 
1 1 1   -8   47   24 o   13.718   3.9971   1.5754   1.0586   1.6589   1.4592   1.3548   3.8554   12.517   4.5274   14.919   6.5887 -2.401432 7.994241 
1 1 1   -8   47   25 o   13.332   4.1274   1.2429   1.1153   0.9615   1.4930   2.0736   4.4083   10.982   4.4227   15.682   6.9701 -4.699776 8.254868 
1 1 1   -8   47   26 f   11.860   4.5593   1.4008   1.5268   1.4008   1.5268  ?   ?    11.860   4.5593  ?   ?       ?      ? 
1 1 1   -8   48    1 o   18.256   5.3891   3.6895   2.1012   3.6895   2.1012  ?   ?    18.256   5.3891  ?   ?       ?      ? 
1 1 1   -8   48    2 o   26.103   3.2187   7.0134   1.6804   7.0134   1.6804  ?   ?    26.103   3.2187  ?   ?       ?      ? 
1 1 1   -8   48    3 f   14.763   5.5233   1.9538   2.1965   1.9538   2.1965  ?   ?    14.763   5.5233  ?   ?       ?      ? 
1 1 1   -8   48    4 o   18.831   5.4178   3.9537   2.1504   3.9537   2.1504  ?   ?    18.831   5.4178  ?   ?       ?      ? 
1 1 1   -8   48    5 o   17.656   4.8539   3.4406   1.7664   3.4406   1.7664  ?   ?    17.656   4.8539  ?   ?       ?      ? 
1 1 1   -8   48    6 o   30.884   3.6505   9.9164   2.2548   9.9164   2.2548  ?   ?    30.884   3.6505  ?   ?       ?      ? 
1 1 1   -8   48    7 o   37.541   3.2691   14.555   2.4545   14.555   2.4545  ?   ?    37.541   3.2691  ?   ?       ?      ? 
1 1 1   -8   48    8 o   16.483   5.6185   2.8785   2.2211   2.8785   2.2211  ?   ?    16.483   5.6185  ?   ?       ?      ? 
1 1 1   -8   48    9 o   27.447   4.3762   8.0056   2.4023   8.0056   2.4023  ?   ?    27.447   4.3762  ?   ?       ?      ? 
1 1 1   -8   48   10 o   14.888   5.6148   2.0275   2.2794   2.0275   2.2794  ?   ?    14.888   5.6148  ?   ?       ?      ? 
1 1 1   -8   48   11 o   14.391   5.4951   1.8248   2.2057   1.8248   2.2057  ?   ?    14.391   5.4951  ?   ?       ?      ? 
1 1 1   -8   48   12 o   7.1891   3.3814  -1.2749   1.2626  -1.2749   1.2626  ?   ?    7.1891   3.3814  ?   ?       ?      ? 
1 1 1   -8   48   13 o   19.238   5.6466   4.2885   2.3132   4.2885   2.3132  ?   ?    19.238   5.6466  ?   ?       ?      ? 
1 1 1   -8   48   14 o   20.231   5.4552   4.7708   2.2579   4.7708   2.2579  ?   ?    20.231   5.4552  ?   ?       ?      ? 
1 1 1   -8   48   15 o   31.644   3.3007   10.497   2.0890   10.497   2.0890  ?   ?    31.644   3.3007  ?   ?       ?      ? 
1 1 1   -8   48   16 o   11.285   4.7335   0.5468   1.8033   0.5468   1.8033  ?   ?    11.285   4.7335  ?   ?       ?      ? 
1 1 1   -8   48   17 o   15.438   2.9055   2.6472   0.6086   3.0536   0.8755   1.7203   1.9968   17.213   2.5432   13.662   5.2250 3.550817 5.811062 
1 1 1   -8   48   18 o   19.649   3.3005   3.9930   0.7771   3.0321   1.1213   6.1624   2.5313   16.630   3.4833   22.668   5.6072 -6.037657 6.601095 
1 1 1   -8   48   19 o   15.208   3.2029   2.5003   0.8285   3.6465   1.2134   0.0338   2.6112   18.234   3.4529   12.182   5.3956 6.052010 6.405896 
1 1 1   -8   48   20 o   14.060   3.6712   1.8712   0.8958   2.3071   1.2411   0.7404   3.2195   14.256   4.1205   13.863   6.0772 0.3932600 7.342399 
1 1 1   -8   48   21 o   18.320   3.9525   3.8185   1.4070   3.8185   1.4070  ?   ?    18.320   3.9525  ?   ?       ?      ? 
1 1 1   -8   48   22 o   10.240   3.3813  -1.3835   1.2106  -1.0168   2.2026  -1.8309   2.6880   10.047   4.6451   10.433   4.9148 -0.3860607 6.762572 
1 1 1   -8   48   23 o   13.189   4.8417   1.8831   1.6742   1.8831   1.6742  ?   ?    13.189   4.8417  ?   ?       ?      ? 
1 1 1   -8   48   24 o   12.021   3.8183  -0.4421   1.1135  -2.3132   1.6312   3.5819   3.5082   7.3094   3.5476   16.732   6.7626 -9.422547 7.636638 
1 1 1   -8   48   25 o   12.544   4.6446   1.7111   1.5452   1.7111   1.5452  ?   ?    12.544   4.6446  ?   ?       ?      ? 
1 1 1   -8   49    1 f   29.544   3.5874   9.0870   2.1197   9.0870   2.1197  ?   ?    29.544   3.5874  ?   ?       ?      ? 
1 1 1   -8   49    2 o   11.577   4.7140   0.7188   1.7203   0.7188   1.7203  ?   ?    11.577   4.7140  ?   ?       ?      ? 
1 1 1   -8   49    3 o   10.103   4.5159  -0.5652   1.8739  -0.5652   1.8739  ?   ?    10.103   4.5159  ?   ?       ?      ? 
1 1 1   -8   49    4 o   18.583   4.7506   3.8431   1.7725   3.8431   1.7725  ?   ?    18.583   4.7506  ?   ?       ?      ? 
1 1 1   -8   49    5 o   29.791   3.5731   9.2498   2.1289   9.2498   2.1289  ?   ?    29.791   3.5731  ?   ?       ?      ? 
1 1 1   -8   49    6 o   13.979   5.4184   1.6067   2.1658   1.6067   2.1658  ?   ?    13.979   5.4184  ?   ?       ?      ? 
1 1 1   -8   49    7 o   11.702   4.6779   0.8909   1.6527   0.8909   1.6527  ?   ?    11.702   4.6779  ?   ?       ?      ? 
1 1 1   -8   49    8 f   10.091   4.4592  -0.3164   1.7695  -0.3164   1.7695  ?   ?    10.091   4.4592  ?   ?       ?      ? 
1 1 1   -8   49    9 o   9.9378   4.5722  -1.2534   2.1012  -1.2534   2.1012  ?   ?    9.9378   4.5722  ?   ?       ?      ? 
1 1 1   -8   49   10 o   14.612   5.4182   2.0582   2.1043   2.0582   2.1043  ?   ?    14.612   5.4182  ?   ?       ?      ? 
1 1 1   -8   49   11 o   17.924   5.8470   3.6772   2.4054   3.6772   2.4054  ?   ?    17.924   5.8470  ?   ?       ?      ? 
1 1 1   -8   49   12 o   18.077   5.0229   3.7417   1.8801   3.7417   1.8801  ?   ?    18.077   5.0229  ?   ?       ?      ? 
1 1 1   -8   49   13 o   10.196   4.6407  -0.8786   2.0859  -0.8786   2.0859  ?   ?    10.196   4.6407  ?   ?       ?      ? 
1 1 1   -8   49   14 o   16.914   5.6456   3.2870   2.2426   3.2870   2.2426  ?   ?    16.914   5.6456  ?   ?       ?      ? 
1 1 1   -8   49   15 o   6.9266   3.4353  -3.9137   1.7971  -3.9137   1.7971  ?   ?    6.9266   3.4353  ?   ?       ?      ? 
1 1 1   -8   49   16 o   31.352   3.9488   10.583   2.4760   10.583   2.4760  ?   ?    31.352   3.9488  ?   ?       ?      ? 
1 1 1   -8   49   17 o   23.520   3.2295   5.9934   0.9789   8.3896   2.6173   4.5619   1.5636   26.840   5.0610   20.200   4.0131 6.640291 6.459007 
1 1 1   -8   49   18 o   8.0325   2.6717  -1.3809   0.7512  -0.4424   1.1674  -3.0751   2.1074   7.7972   3.5214   8.2679   4.0189 -0.4707899 5.343395 
1 1 1   -8   49   19 o   9.4661   3.1311  -1.0554   0.9330  -1.0476   1.4746  -1.0691   2.5405   8.0674   3.7570   10.865   5.0101 -2.797319 6.262233 
1 1 1   -8   49   20 o   14.282   3.5014   2.2444   0.8709   2.7034   1.3517   1.4131   2.4484   15.220   4.2688   13.343   5.5513 1.877030 7.002788 
1 1 1   -8   49   21 o   14.709   3.9007   2.2801   0.9889   2.2764   1.4285   2.2886   3.2133   14.059   4.5000   15.359   6.3728 -1.300121 7.801437 
1 1 1   -8   49   22 o   15.640   4.1735   2.8692   1.3302   2.8692   1.3302  ?   ?    15.640   4.1735  ?   ?       ?      ? 
1 1 1   -8   49   23 o   10.635   4.2275   0.9339   1.3425   0.9339   1.3425  ?   ?    10.635   4.2275  ?   ?       ?      ? 
1 1 1   -8   49   24 o   9.3907   3.9874   0.3656   1.3056   0.3656   1.3056  ?   ?    9.3907   3.9874  ?   ?       ?      ? 
1 1 1   -8   50    1 o   17.389   5.5943   3.3731   2.2057   3.3731   2.2057  ?   ?    17.389   5.5943  ?   ?       ?      ? 
1 1 1   -8   50    2 o   54.858   2.1308   30.585   2.3378   30.585   2.3378  ?   ?    54.858   2.1308  ?   ?       ?      ? 
1 1 1   -8   50    3 o   13.178   5.3430   1.1121   2.1995   1.1121   2.1995  ?   ?    13.178   5.3430  ?   ?       ?      ? 
1 1 1   -8   50    4 o   18.538   5.4708   3.9137   2.1658   3.9137   2.1658  ?   ?    18.538   5.4708  ?   ?       ?      ? 
1 1 1   -8   50    5 o   25.023   4.7749   6.9673   2.3040   6.9673   2.3040  ?   ?    25.023   4.7749  ?   ?       ?      ? 
1 1 1   -8   50    6 o   9.8406   4.2995  -0.1198   1.6005  -0.1198   1.6005  ?   ?    9.8406   4.2995  ?   ?       ?      ? 
1 1 1   -8   50    7 o   12.789   5.2668   0.9308   2.1719   0.9308   2.1719  ?   ?    12.789   5.2668  ?   ?       ?      ? 
1 1 1   -8   50    8 o   16.002   5.7158   2.7156   2.3194   2.7156   2.3194  ?   ?    16.002   5.7158  ?   ?       ?      ? 
1 1 1   -8   50    9 o   28.540   3.9503   8.6876   2.2548   8.6876   2.2548  ?   ?    28.540   3.9503  ?   ?       ?      ? 
1 1 1   -8   50   10 o   20.621   5.3648   4.9582   2.2333   4.9582   2.2333  ?   ?    20.621   5.3648  ?   ?       ?      ? 
1 1 1   -8   50   11 o   13.126   5.4263   1.0537   2.3163   1.0537   2.3163  ?   ?    13.126   5.4263  ?   ?       ?      ? 
1 1 1   -8   50   12 o   11.881   4.9210   0.7741   1.9108   0.7741   1.9108  ?   ?    11.881   4.9210  ?   ?       ?      ? 
1 1 1   -8   50   13 o   10.628   4.6925  -0.1843   1.9538  -0.1843   1.9538  ?   ?    10.628   4.6925  ?   ?       ?      ? 
1 1 1   -8   50   14 o   8.3959   3.8407  -0.7987   1.4592  -0.7987   1.4592  ?   ?    8.3959   3.8407  ?   ?       ?      ? 
1 1 1   -8   50   15 o   14.007   5.6229   1.6742   2.4023   1.6742   2.4023  ?   ?    14.007   5.6229  ?   ?       ?      ? 
1 1 1   -8   50   16 o   8.7504   3.8370  -0.0922   1.2841  -0.0922   1.2841  ?   ?    8.7504   3.8370  ?   ?       ?      ? 
1 1 1   -8   50   17 o   12.778   5.4106   0.9185   2.3931   0.9185   2.3931  ?   ?    12.778   5.4106  ?   ?       ?      ? 
1 1 1   -8   50   18 o   13.137   2.9793   1.8924   0.7649   1.8924   0.7649  ?   ?    13.137   2.9793  ?   ?       ?      ? 
1 1 1   -8   50   19 o   9.0106   2.9337  -1.3516   0.7451  -2.7402   1.1428   1.2503   2.1412   5.3643   2.6716   12.657   5.2238 -7.292528 5.867340 
1 1 1   -8   50   20 o   13.686   4.2496   2.1473   1.2841   2.1473   1.2841  ?   ?    13.686   4.2496  ?   ?       ?      ? 
1 1 1   -8   50   21 o   10.586   3.3426   0.0028   0.9457   0.4239   1.4408  -0.8018   2.7525   9.8961   4.1947   11.276   5.2054 -1.379682 6.685213 
1 1 1   -8   50   22 o   11.352   4.3354   1.2472   1.3732   1.2472   1.3732  ?   ?    11.352   4.3354  ?   ?       ?      ? 
1 1 1   -8   50   23 o   14.917   4.7115   2.7371   1.5698   2.7371   1.5698  ?   ?    14.917   4.7115  ?   ?       ?      ? 
1 1 1   -8   51    1 o   23.893   5.0310   6.4973   2.3286   6.4973   2.3286  ?   ?    23.893   5.0310  ?   ?       ?      ? 
1 1 1   -8   51    2 o   22.564   5.3217   5.8859   2.3654   5.8859   2.3654  ?   ?    22.564   5.3217  ?   ?       ?      ? 
1 1 1   -8   51    3 o   20.460   4.8374   4.7585   1.9507   4.7585   1.9507  ?   ?    20.460   4.8374  ?   ?       ?      ? 
1 1 1   -8   51    4 o   19.132   5.6615   4.2793   2.3163   4.2793   2.3163  ?   ?    19.132   5.6615  ?   ?       ?      ? 
1 1 1   -8   51    5 o   18.309   4.2053   3.7325   1.5084   3.7325   1.5084  ?   ?    18.309   4.2053  ?   ?       ?      ? 
1 1 1   -8   51    6 o   32.556   3.1375   11.056   2.0429   11.056   2.0429  ?   ?    32.556   3.1375  ?   ?       ?      ? 
1 1 1   -8   51    7 o   11.518   3.9729   1.3332   1.1121   1.3332   1.1121  ?   ?    11.518   3.9729  ?   ?       ?      ? 
1 1 1   -8   51    8 o   17.703   5.6227   3.6557   2.2333   3.6557   2.2333  ?   ?    17.703   5.6227  ?   ?       ?      ? 
1 1 1   -8   51    9 o   23.821   5.2175   6.6048   2.4177   6.6048   2.4177  ?   ?    23.821   5.2175  ?   ?       ?      ? 
1 1 1   -8   51   10 o   9.4461   4.3460  -1.0691   1.8985  -1.0691   1.8985  ?   ?    9.4461   4.3460  ?   ?       ?      ? 
1 1 1   -8   51   11 o   24.387   5.1765   6.8905   2.4484   6.8905   2.4484  ?   ?    24.387   5.1765  ?   ?       ?      ? 
1 1 1   -8   51   12 o   5.3410   2.6914  -3.9414   1.3148  -3.9414   1.3148  ?   ?    5.3410   2.6914  ?   ?       ?      ? 
1 1 1   -8   51   13 o   15.817   5.5955   2.8355   2.2180   2.8355   2.2180  ?   ?    15.817   5.5955  ?   ?       ?      ? 
1 1 1   -8   51   14 o   10.319   4.4560   0.1935   1.6804   0.1935   1.6804  ?   ?    10.319   4.4560  ?   ?       ?      ? 
1 1 1   -8   51   15 o   10.115   4.5327  -0.3564   1.8985  -0.3564   1.8985  ?   ?    10.115   4.5327  ?   ?       ?      ? 
1 1 1   -8   51   16 o   11.065   4.5272   0.8110   1.5944   0.8110   1.5944  ?   ?    11.065   4.5272  ?   ?       ?      ? 
1 1 1   -8   51   17 o   19.135   6.1505   4.8384   2.6665   4.8384   2.6665  ?   ?    19.135   6.1505  ?   ?       ?      ? 
1 1 1   -8   51   18 o   12.778   5.6242   0.5069   2.7802   0.5069   2.7802  ?   ?    12.778   5.6242  ?   ?       ?      ? 
1 1 1   -8   51   19 o   13.471   5.9176   0.9185   3.0659   0.9185   3.0659  ?   ?    13.471   5.9176  ?   ?       ?      ? 
1 1 1   -8   51   20 o   21.120   2.8436   4.7462   1.2012   4.7462   1.2012  ?   ?    21.120   2.8436  ?   ?       ?      ? 
1 1 1   -8   51   21 o   8.3771   3.6588   0.0154   1.1581   0.0154   1.1581  ?   ?    8.3771   3.6588  ?   ?       ?      ? 
1 1 1   -8   52    1 o   17.314   5.5753   3.4806   2.1903   3.4806   2.1903  ?   ?    17.314   5.5753  ?   ?       ?      ? 
1 1 1   -8   52    2 o   20.123   5.2336   4.7401   2.1258   4.7401   2.1258  ?   ?    20.123   5.2336  ?   ?       ?      ? 
1 1 1   -8   52    3 o   7.3223   3.4553  -1.3732   1.3394  -1.3732   1.3394  ?   ?    7.3223   3.4553  ?   ?       ?      ? 
1 1 1   -8   52    4 o   19.089   5.4398   4.3039   2.1780   4.3039   2.1780  ?   ?    19.089   5.4398  ?   ?       ?      ? 
1 1 1   -8   52    5 o   11.114   4.5107   0.7680   1.5698   0.7680   1.5698  ?   ?    11.114   4.5107  ?   ?       ?      ? 
1 1 1   -8   52    6 f   27.629   4.3697   8.3282   2.4146   8.3282   2.4146  ?   ?    27.629   4.3697  ?   ?       ?      ? 
1 1 1   -8   52    7 o   23.959   5.0840   6.6232   2.3624   6.6232   2.3624  ?   ?    23.959   5.0840  ?   ?       ?      ? 
1 1 1   -8   52    8 f   8.4106   3.7536  -0.3656   1.2902  -0.3656   1.2902  ?   ?    8.4106   3.7536  ?   ?       ?      ? 
1 1 1   -8   52    9 o   15.158   5.8785   2.2456   2.5498   2.2456   2.5498  ?   ?    15.158   5.8785  ?   ?       ?      ? 
1 1 1   -8   52   10 o   11.127   4.6947   0.5161   1.7910   0.5161   1.7910  ?   ?    11.127   4.6947  ?   ?       ?      ? 
1 1 1   -8   52   11 o   10.274   4.6482  -0.5652   2.0429  -0.5652   2.0429  ?   ?    10.274   4.6482  ?   ?       ?      ? 
1 1 1   -8   52   12 o   9.1093   4.2449  -1.2595   1.8862  -1.2595   1.8862  ?   ?    9.1093   4.2449  ?   ?       ?      ? 
1 1 1   -8   52   13 o   11.554   5.0139   0.3379   2.1473   0.3379   2.1473  ?   ?    11.554   5.0139  ?   ?       ?      ? 
1 1 1   -8   52   14 o   17.940   5.4426   3.9629   2.1228   3.9629   2.1228  ?   ?    17.940   5.4426  ?   ?       ?      ? 
1 1 1   -8   52   15 o   9.9536   4.5387  -0.6543   2.0152  -0.6543   2.0152  ?   ?    9.9536   4.5387  ?   ?       ?      ? 
1 1 1   -8   52   16 o   18.358   6.0308   4.3469   2.5590   4.3469   2.5590  ?   ?    18.358   6.0308  ?   ?       ?      ? 
1 1 1   -8   52   17 o   9.5442   4.3780  -0.7895   1.9108  -0.7895   1.9108  ?   ?    9.5442   4.3780  ?   ?       ?      ? 
1 1 1   -8   52   18 o   19.925   6.4708   5.5357   2.9460   5.5357   2.9460  ?   ?    19.925   6.4708  ?   ?       ?      ? 
1 1 1   -8   52   19 o   13.224   5.6539   1.2718   2.6573   1.2718   2.6573  ?   ?    13.224   5.6539  ?   ?       ?      ? 
1 1 1   -8   52   20 o   12.972   5.5474   1.2749   2.5590   1.2749   2.5590  ?   ?    12.972   5.5474  ?   ?       ?      ? 
1 1 1   -8   53    1 f   30.469   4.0280   10.027   2.4545   10.027   2.4545  ?   ?    30.469   4.0280  ?   ?       ?      ? 
1 1 1   -8   53    2 o   16.695   5.6495   3.2010   2.2456   3.2010   2.2456  ?   ?    16.695   5.6495  ?   ?       ?      ? 
1 1 1   -8   53    3 o   16.624   5.6765   3.1703   2.2671   3.1703   2.2671  ?   ?    16.624   5.6765  ?   ?       ?      ? 
1 1 1   -8   53    4 o   12.018   5.0703   0.6543   2.0890   0.6543   2.0890  ?   ?    12.018   5.0703  ?   ?       ?      ? 
1 1 1   -8   53    5 o   15.628   5.3743   2.7556   2.0337   2.7556   2.0337  ?   ?    15.628   5.3743  ?   ?       ?      ? 
1 1 1   -8   53    6 o   12.569   5.2121   0.9892   2.1473   0.9892   2.1473  ?   ?    12.569   5.2121  ?   ?       ?      ? 
1 1 1   -8   53    7 o   8.2709   3.9724  -2.3040   1.9046  -2.3040   1.9046  ?   ?    8.2709   3.9724  ?   ?       ?      ? 
1 1 1   -8   53    8 o   22.079   5.5136   5.9290   2.4299   5.9290   2.4299  ?   ?    22.079   5.5136  ?   ?       ?      ? 
1 1 1   -8   53    9 o   13.795   4.9937   2.0244   1.7756   2.0244   1.7756  ?   ?    13.795   4.9937  ?   ?       ?      ? 
1 1 1   -8   53   10 o   9.5811   4.3036  -0.4055   1.7203  -0.4055   1.7203  ?   ?    9.5811   4.3036  ?   ?       ?      ? 
1 1 1   -8   53   11 o   15.917   5.8793   2.9245   2.4730   2.9245   2.4730  ?   ?    15.917   5.8793  ?   ?       ?      ? 
1 1 1   -8   53   12 o   13.722   5.4119   1.8401   2.1842   1.8401   2.1842  ?   ?    13.722   5.4119  ?   ?       ?      ? 
1 1 1   -8   53   13 o   10.274   4.6308  -0.3410   2.0091  -0.3410   2.0091  ?   ?    10.274   4.6308  ?   ?       ?      ? 
1 1 1   -8   53   14 o   9.4602   4.3716  -0.9923   1.9476  -0.9923   1.9476  ?   ?    9.4602   4.3716  ?   ?       ?      ? 
1 1 1   -8   53   15 o   16.727   6.0941   3.5051   2.6481   3.5051   2.6481  ?   ?    16.727   6.0941  ?   ?       ?      ? 
1 1 1   -8   53   16 o   17.782   5.7215   4.1134   2.3071   4.1134   2.3071  ?   ?    17.782   5.7215  ?   ?       ?      ? 
1 1 1   -8   53   17 o   14.187   5.2170   2.3316   1.9446   2.3316   1.9446  ?   ?    14.187   5.2170  ?   ?       ?      ? 
1 1 1   -8   53   18 o   27.009   4.4074   8.4787   2.3808   8.4787   2.3808  ?   ?    27.009   4.4074  ?   ?       ?      ? 
1 1 1   -8   54    1 o   31.881   3.7532   11.010   2.3931   11.010   2.3931  ?   ?    31.881   3.7532  ?   ?       ?      ? 
1 1 1   -8   54    2 o   6.6911   3.2930  -2.8355   1.5268  -2.8355   1.5268  ?   ?    6.6911   3.2930  ?   ?       ?      ? 
1 1 1   -8   54    3 o   12.599   4.7073   1.5575   1.5944   1.5575   1.5944  ?   ?    12.599   4.7073  ?   ?       ?      ? 
1 1 1   -8   54    4 o   16.958   4.8409   3.3884   1.7234   3.3884   1.7234  ?   ?    16.958   4.8409  ?   ?       ?      ? 
1 1 1   -8   54    5 o   9.1033   3.9388   0.0676   1.3179   0.0676   1.3179  ?   ?    9.1033   3.9388  ?   ?       ?      ? 
1 1 1   -8   54    6 o   21.402   5.8240   5.7293   2.5590   5.7293   2.5590  ?   ?    21.402   5.8240  ?   ?       ?      ? 
1 1 1   -8   54    7 o   18.263   5.7240   4.1380   2.3224   4.1380   2.3224  ?   ?    18.263   5.7240  ?   ?       ?      ? 
1 1 1   -8   54    8 o   18.378   5.6069   4.1994   2.2487   4.1994   2.2487  ?   ?    18.378   5.6069  ?   ?       ?      ? 
1 1 1   -8   54    9 o   13.197   5.4632   1.3670   2.3531   1.3670   2.3531  ?   ?    13.197   5.4632  ?   ?       ?      ? 
1 1 1   -8   54   10 o   12.533   5.3678   0.8786   2.4023   0.8786   2.4023  ?   ?    12.533   5.3678  ?   ?       ?      ? 
1 1 1   -8   54   11 o   10.579   4.6143   0.1997   1.8371   0.1997   1.8371  ?   ?    10.579   4.6143  ?   ?       ?      ? 
1 1 1   -8   54   12 o   19.140   5.1619   4.4851   2.0214   4.4851   2.0214  ?   ?    19.140   5.1619  ?   ?       ?      ? 
1 1 1   -8   54   13 o   13.512   5.6073   1.5483   2.4883   1.5483   2.4883  ?   ?    13.512   5.6073  ?   ?       ?      ? 
1 1 1   -8   54   14 o   14.073   5.9506   1.7234   2.8877   1.7234   2.8877  ?   ?    14.073   5.9506  ?   ?       ?      ? 
1 1 1   -8   54   15 o   10.627   4.8257  -0.3779   2.2272  -0.3779   2.2272  ?   ?    10.627   4.8257  ?   ?       ?      ? 
1 1 1   -8   54   16 o   12.371   5.6044   0.0983   2.9798   0.0983   2.9798  ?   ?    12.371   5.6044  ?   ?       ?      ? 
1 1 1   -8   54   17 o   13.997   6.0982   1.6589   3.2010   1.6589   3.2010  ?   ?    13.997   6.0982  ?   ?       ?      ? 
1 1 1   -8   55    1 o   7.2945   3.5693  -2.9092   1.7449  -2.9092   1.7449  ?   ?    7.2945   3.5693  ?   ?       ?      ? 
1 1 1   -8   55    2 o   16.227   5.5521   3.1918   2.1688   3.1918   2.1688  ?   ?    16.227   5.5521  ?   ?       ?      ? 
1 1 1   -8   55    3 o   13.289   5.4960   1.4070   2.3777   1.4070   2.3777  ?   ?    13.289   5.4960  ?   ?       ?      ? 
1 1 1   -8   55    4 o   13.924   5.7686   1.6589   2.6266   1.6589   2.6266  ?   ?    13.924   5.7686  ?   ?       ?      ? 
1 1 1   -8   55    5 o   7.9278   3.8216  -2.2333   1.8033  -2.2333   1.8033  ?   ?    7.9278   3.8216  ?   ?       ?      ? 
1 1 1   -8   55    6 o   15.032   5.9705   2.4515   2.6757   2.4515   2.6757  ?   ?    15.032   5.9705  ?   ?       ?      ? 
1 1 1   -8   55    7 f   8.8712   3.9248  -0.1444   1.3763  -0.1444   1.3763  ?   ?    8.8712   3.9248  ?   ?       ?      ? 
1 1 1   -8   55    8 o   14.208   5.5903   2.0582   2.3255   2.0582   2.3255  ?   ?    14.208   5.5903  ?   ?       ?      ? 
1 1 1   -8   55    9 o   18.125   6.0235   4.2209   2.5528   4.2209   2.5528  ?   ?    18.125   6.0235  ?   ?       ?      ? 
1 1 1   -8   55   10 o   20.320   5.0622   5.0657   2.0521   5.0657   2.0521  ?   ?    20.320   5.0622  ?   ?       ?      ? 
1 1 1   -8   55   11 o   18.409   5.7556   4.4298   2.3501   4.4298   2.3501  ?   ?    18.409   5.7556  ?   ?       ?      ? 
1 1 1   -8   55   12 o   7.3173   3.4581  -1.2687   1.3486  -1.2687   1.3486  ?   ?    7.3173   3.4581  ?   ?       ?      ? 
1 1 1   -8   55   13 o   11.779   5.2346   0.2458   2.4852   0.2458   2.4852  ?   ?    11.779   5.2346  ?   ?       ?      ? 
1 1 1   -8   55   14 o   10.216   4.9122  -2.6143   2.9338  -2.6143   2.9338  ?   ?    10.216   4.9122  ?   ?       ?      ? 
1 1 1   -8   55   15 o   13.820   5.6002   2.0675   2.4146   2.0675   2.4146  ?   ?    13.820   5.6002  ?   ?       ?      ? 
1 1 1   -8   56    1 o   16.628   5.5756   3.4007   2.1873   3.4007   2.1873  ?   ?    16.628   5.5756  ?   ?       ?      ? 
1 1 1   -8   56    2 o   22.467   5.4772   6.2730   2.4422   6.2730   2.4422  ?   ?    22.467   5.4772  ?   ?       ?      ? 
1 1 1   -8   56    3 o   8.6298   3.9827  -0.8847   1.6097  -0.8847   1.6097  ?   ?    8.6298   3.9827  ?   ?       ?      ? 
1 1 1   -8   56    4 o   9.4985   4.4513  -1.4162   2.1289  -1.4162   2.1289  ?   ?    9.4985   4.4513  ?   ?       ?      ? 
1 1 1   -8   56    5 o   10.427   4.7565  -0.6482   2.2180  -0.6482   2.2180  ?   ?    10.427   4.7565  ?   ?       ?      ? 
1 1 1   -8   56    6 f   24.890   4.9771   7.4865   2.3900   7.4865   2.3900  ?   ?    24.890   4.9771  ?   ?       ?      ? 
1 1 1   -8   56    7 o   9.0627   4.1621  -0.7526   1.7326  -0.7526   1.7326  ?   ?    9.0627   4.1621  ?   ?       ?      ? 
1 1 1   -8   56    8 o   25.853   3.7609   7.4281   1.9446   7.4281   1.9446  ?   ?    25.853   3.7609  ?   ?       ?      ? 
1 1 1   -8   56    9 o   11.998   5.3859   0.1106   2.6911   0.1106   2.6911  ?   ?    11.998   5.3859  ?   ?       ?      ? 
1 1 1   -8   56   10 o   15.357   5.2197   2.9030   1.9169   2.9030   1.9169  ?   ?    15.357   5.2197  ?   ?       ?      ? 
1 1 1   -8   56   11 o   10.447   4.9437  -1.8063   2.7648  -1.8063   2.7648  ?   ?    10.447   4.9437  ?   ?       ?      ? 
1 1 1   -8   56   12 o   9.4383   4.1678   0.0123   1.5421   0.0123   1.5421  ?   ?    9.4383   4.1678  ?   ?       ?      ? 
1 1 1   -8   57    1 o   15.474   5.7252   2.9338   2.3470   2.9338   2.3470  ?   ?    15.474   5.7252  ?   ?       ?      ? 
1 1 1   -8   57    2 o   16.648   5.7380   3.5635   2.3194   3.5635   2.3194  ?   ?    16.648   5.7380  ?   ?       ?      ? 
1 1 1   -8   57    3 o   18.254   5.5499   4.3069   2.2057   4.3069   2.2057  ?   ?    18.254   5.5499  ?   ?       ?      ? 
1 1 1   -8   57    4 o   18.448   6.2686   4.6479   2.7648   4.6479   2.7648  ?   ?    18.448   6.2686  ?   ?       ?      ? 
1 1 1   -8   57    5 o   10.675   4.7698  -0.0676   2.0890  -0.0676   2.0890  ?   ?    10.675   4.7698  ?   ?       ?      ? 
1 1 1   -8   57    6 o   16.114   5.7232   3.3055   2.3224   3.3055   2.3224  ?   ?    16.114   5.7232  ?   ?       ?      ? 
1 1 1   -8   57    7 o   12.032   5.3470   0.3471   2.5928   0.3471   2.5928  ?   ?    12.032   5.3470  ?   ?       ?      ? 
1 1 1   -8   57    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   57    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   58    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   58    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   58    3 o   14.234   6.0629   1.9845   3.0351   1.9845   3.0351  ?   ?    14.234   6.0629  ?   ?       ?      ? 
1 1 1   -8   58    4 o   12.149   5.5673  -0.1413   3.0812  -0.1413   3.0812  ?   ?    12.149   5.5673  ?   ?       ?      ? 
1 1 1   -7    0    1 o  132.371   2.1096  175.377   5.5818  175.377   5.5818  175.377   5.5818  132.371   2.1096  132.371   2.1096 0.000000 0.000000 
1 1 1   -7    0    2 o   20.076   1.3592   4.0858   0.5407   4.0858   0.5407   4.0858   0.5407   20.076   1.3592   20.076   1.3592 0.000000 0.000000 
1 1 1   -7    0    3 o  207.719   2.9014  431.828   12.048  431.828   12.048  431.828   12.048  207.719   2.9014  207.719   2.9014 0.000000 0.000000 
1 1 1   -7    0    4 o  126.214   2.2982  159.480   5.7969  159.480   5.7969  159.480   5.7969  126.214   2.2982  126.214   2.2982 0.000000 0.000000 
1 1 1   -7    0    5 o   50.110   1.1539   25.150   1.1551   25.150   1.1551   25.150   1.1551   50.110   1.1539   50.110   1.1539 0.000000 0.000000 
1 1 1   -7    0    6 o  279.358   3.6682  781.046   20.487  781.046   20.487  781.046   20.487  279.358   3.6682  279.358   3.6682 0.000000 0.000000 
1 1 1   -7    0    7 o  287.539   3.9622  827.510   22.776  827.510   22.776  827.510   22.776  287.539   3.9622  287.539   3.9622 0.000000 0.000000 
1 1 1   -7    0    8 o  128.958   1.9687  166.428   5.0749  166.428   5.0749  166.428   5.0749  128.958   1.9687  128.958   1.9687 0.000000 0.000000 
1 1 1   -7    0    9 o  179.033   2.5707  320.757   9.2006  320.757   9.2006  320.757   9.2006  179.033   2.5707  179.033   2.5707 0.000000 0.000000 
1 1 1   -7    0   10 o  628.149   10.360  3954.61  130.068  3954.61  130.068  3954.61  130.068  628.149   10.360  628.149   10.360 0.000000 0.000000 
1 1 1   -7    0   11 o  630.495   10.355  3984.07  130.499  3984.07  130.499  3984.07  130.499  630.495   10.355  630.495   10.355 0.000000 0.000000 
1 1 1   -7    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    0   13 o   75.993   2.7242   57.978   4.1288   57.978   4.1288   57.978   4.1288   75.993   2.7242   75.993   2.7242 0.000000 0.000000 
1 1 1   -7    0   14 o  238.217   3.2776  567.890   15.609  567.890   15.609  567.890   15.609  238.217   3.2776  238.217   3.2776 0.000000 0.000000 
1 1 1   -7    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    0   16 o  352.817   4.4879  1246.02   31.657  1246.02   31.657  1246.02   31.657  352.817   4.4879  352.817   4.4879 0.000000 0.000000 
1 1 1   -7    0   17 o  614.877   7.2916  3788.42   89.641  3788.42   89.641  3788.42   89.641  614.877   7.2916  614.877   7.2916 0.000000 0.000000 
1 1 1   -7    0   18 f  153.653   2.2473  236.289   6.9028  236.289   6.9028  236.289   6.9028  153.653   2.2473  153.653   2.2473 0.000000 0.000000 
1 1 1   -7    0   19 o  396.557   5.1341  1575.51   40.704  1575.51   40.704  1575.51   40.704  396.557   5.1341  396.557   5.1341 0.000000 0.000000 
1 1 1   -7    0   20 o  107.299   2.0143  115.280   4.3192  115.280   4.3192  115.280   4.3192  107.299   2.0143  107.299   2.0143 0.000000 0.000000 
1 1 1   -7    0   21 o   42.207   1.4742   17.882   1.2411   17.882   1.2411   17.882   1.2411   42.207   1.4742   42.207   1.4742 0.000000 0.000000 
1 1 1   -7    0   22 o  307.504   3.7615  947.023   23.126  947.023   23.126  947.023   23.126  307.504   3.7615  307.504   3.7615 0.000000 0.000000 
1 1 1   -7    0   23 o   70.334   2.4392   49.668   3.4222   49.668   3.4222   49.668   3.4222   70.334   2.4392   70.334   2.4392 0.000000 0.000000 
1 1 1   -7    0   24 o  192.210   2.9183  369.979   11.213  369.979   11.213  369.979   11.213  192.210   2.9183  192.210   2.9183 0.000000 0.000000 
1 1 1   -7    0   25 o   32.443   2.0624   10.657   1.3271   10.657   1.3271   10.657   1.3271   32.443   2.0624   32.443   2.0624 0.000000 0.000000 
1 1 1   -7    0   26 o   14.070   3.9636   2.3992   0.9646   2.3992   0.9646   2.3992   0.9646   14.070   3.9636   14.070   3.9636 0.000000 0.000000 
1 1 1   -7    0   27 o   97.076   1.8258   94.387   3.5420   94.387   3.5420   94.387   3.5420   97.076   1.8258   97.076   1.8258 0.000000 0.000000 
1 1 1   -7    0   28 o   42.648   1.8844   18.309   1.6005   18.309   1.6005   18.309   1.6005   42.648   1.8844   42.648   1.8844 0.000000 0.000000 
1 1 1   -7    0   29 o   7.9325   4.4457   0.8663   1.0476   0.8663   1.0476   0.8663   1.0476   7.9325   4.4457   7.9325   4.4457 0.000000 0.000000 
1 1 1   -7    0   30 o   48.762   1.5691   23.872   1.5268   23.872   1.5268   23.872   1.5268   48.762   1.5691   48.762   1.5691 0.000000 0.000000 
1 1 1   -7    0   31 o   85.265   1.8574   72.917   3.1642   72.917   3.1642   72.917   3.1642   85.265   1.8574   85.265   1.8574 0.000000 0.000000 
1 1 1   -7    0   32 o   41.307   1.9730   17.215   1.6220   17.215   1.6220   17.215   1.6220   41.307   1.9730   41.307   1.9730 0.000000 0.000000 
1 1 1   -7    0   33 o  165.343   2.7989  274.913   9.2498  274.913   9.2498  274.913   9.2498  165.343   2.7989  165.343   2.7989 0.000000 0.000000 
1 1 1   -7    0   34 o   54.055   1.7001   29.368   1.8340   29.368   1.8340   29.368   1.8340   54.055   1.7001   54.055   1.7001 0.000000 0.000000 
1 1 1   -7    0   35 o   12.724   5.7351   2.4054   1.5544   2.4054   1.5544   2.4054   1.5544   12.724   5.7351   12.724   5.7351 0.000000 0.000000 
1 1 1   -7    0   36 o   38.981   2.1093   15.406   1.6343   15.406   1.6343   15.406   1.6343   38.981   2.1093   38.981   2.1093 0.000000 0.000000 
1 1 1   -7    0   37 o   7.8538   5.0880   0.1413   1.8309   0.1413   1.8309   0.1413   1.8309   7.8538   5.0880   7.8538   5.0880 0.000000 0.000000 
1 1 1   -7    0   38 o   11.634   5.5777   2.0859   1.4838   2.0859   1.4838   2.0859   1.4838   11.634   5.5777   11.634   5.5777 0.000000 0.000000 
1 1 1   -7    0   39 o   88.195   1.8479   78.404   3.2563   78.404   3.2563   78.404   3.2563   88.195   1.8479   88.195   1.8479 0.000000 0.000000 
1 1 1   -7    0   40 o   8.7978   5.2089   1.0322   1.5514   1.0322   1.5514   1.0322   1.5514   8.7978   5.2089   8.7978   5.2089 0.000000 0.000000 
1 1 1   -7    0   41 o   10.301   5.9386   1.6036   1.9323   1.6036   1.9323   1.6036   1.9323   10.301   5.9386   10.301   5.9386 0.000000 0.000000 
1 1 1   -7    0   42 o   18.164   4.9391   4.1349   1.5483   4.1349   1.5483   4.1349   1.5483   18.164   4.9391   18.164   4.9391 0.000000 0.000000 
1 1 1   -7    0   43 o   12.710   6.6039   2.7648   2.1535   2.7648   2.1535   2.7648   2.1535   12.710   6.6039   12.710   6.6039 0.000000 0.000000 
1 1 1   -7    0   44 o   17.870   6.5807   4.7401   2.1688   4.7401   2.1688   4.7401   2.1688   17.870   6.5807   17.870   6.5807 0.000000 0.000000 
1 1 1   -7    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    1    2 o   68.091   1.3242   0.0000   0.0000  ?   ?    46.369   1.8033  ?   ?    68.091   1.3242      ?      ? 
1 1 1   -7    1    3 f  302.875   2.8117  918.145   12.040  917.206   23.731  919.111   24.438  302.722   3.9196  303.028   4.0323 -0.3064270 5.623400 
1 1 1   -7    1    4 o  147.811   1.5291  214.379   3.1357  180.646   5.4528  260.029   7.3789  134.390   2.0287  161.231   2.2883 -26.84184 3.058117 
1 1 1   -7    1    5 o  287.262   2.6595  824.947   10.763  841.847   22.816  809.855   20.373  290.035   3.9333  284.489   3.5807 5.545654 5.319038 
1 1 1   -7    1    6 o  321.499   2.9378  1032.44   13.305  997.109   25.074  1072.39   28.348  315.661   3.9716  327.338   4.3301 -11.67755 5.875699 
1 1 1   -7    1    7 o  390.248   3.4237  1524.03   18.892  1556.29   38.317  1492.66   37.266  394.319   4.8586  386.177   4.8250 8.142792 6.847432 
1 1 1   -7    1    8 o  515.994   6.2640  2661.75   45.483  2539.66   84.941  2802.49   97.911  503.355   8.4375  528.633   9.2607 -25.27783 12.52804 
1 1 1   -7    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    1   10 o  344.110   3.0936  1184.51   15.041  1176.10   29.307  1193.38   30.901  342.859   4.2739  345.361   4.4738 -2.501434 6.187142 
1 1 1   -7    1   11 o  439.936   3.9402  1924.50   24.340  1753.75   44.621  2129.43   53.551  418.621   5.3295  461.252   5.8050 -42.63101 7.880435 
1 1 1   -7    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    1   13 o  207.237   2.1123  427.615   6.1510  459.986   13.418  400.217   11.357  214.443   3.1287  200.031   2.8388 14.41167 4.224656 
1 1 1   -7    1   14 o  175.319   1.8253  307.414   4.5235  308.306   9.2191  306.555   8.8811  175.568   2.6255  175.070   2.5365 0.4980621 3.650594 
1 1 1   -7    1   15 o  584.341   4.9110  3420.85   40.581  3451.51   80.886  3389.98   81.439  586.977   6.8900  581.705   7.0000 5.272217 9.822032 
1 1 1   -7    1   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    1   17 o  540.240   4.6003  2925.24   35.099  2898.11   67.943  2954.22   72.607  537.690   6.3181  542.790   6.6883 -5.100342 9.200609 
1 1 1   -7    1   18 o  306.248   2.7793  937.661   11.949  957.723   25.869  920.441   22.204  309.263   4.1824  303.232   3.6613 6.031708 5.558556 
1 1 1   -7    1   19 o  232.055   2.3151  535.203   7.5405  482.737   13.784  598.567   16.647  219.600   3.1384  244.509   3.4042 -24.90868 4.630157 
1 1 1   -7    1   20 o  386.461   3.6148  1494.82   19.714  1595.27   41.533  1404.07   37.524  398.769   5.2077  374.153   5.0146 24.61533 7.229541 
1 1 1   -7    1   21 o  224.393   2.1450  504.471   6.8008  522.129   13.480  486.491   13.726  228.366   2.9514  220.420   3.1135 7.946106 4.290071 
1 1 1   -7    1   22 f  115.668   1.4121  131.913   2.2783  111.787   4.0397  157.947   5.2255  105.700   1.9109  125.636   2.0796 -19.93565 2.824245 
1 1 1   -7    1   23 o  107.014   1.6860  114.484   2.5486  109.898   4.9152  119.424   5.2931  104.791   2.3452  109.236   2.4228 -4.444603 3.371921 
1 1 1   -7    1   24 o  200.444   1.9702  401.193   5.5704  372.191   10.549  433.640   11.803  192.795   2.7359  208.093   2.8359 -15.29749 3.940468 
1 1 1   -7    1   25 o  186.145   2.0039  346.259   5.2518  333.008   9.8550  361.378   11.244  182.354   2.7022  189.936   2.9598 -7.581665 4.007764 
1 1 1   -7    1   26 o  164.962   1.7828  272.558   4.1584  271.528   8.3927  273.571   8.2422  164.650   2.5486  165.274   2.4935 -0.6238403 3.565542 
1 1 1   -7    1   27 o   38.595   1.4483   14.836   0.7861   17.280   1.6957   12.724   1.4653   41.542   2.0410   35.648   2.0553 5.894691 2.896542 
1 1 1   -7    1   28 f   71.167   1.1975   50.055   1.1911   41.481   2.1350   60.875   2.6941   64.365   1.6585   77.969   1.7277 -13.60356 2.394933 
1 1 1   -7    1   29 o   51.033   1.2367   25.915   0.8841   23.946   1.6067   28.324   1.9661   48.897   1.6429   53.168   1.8489 -4.270973 2.473389 
1 1 1   -7    1   30 o   77.664   1.2332   58.689   1.3042   72.306   3.2717   49.662   2.1688   84.918   1.9264   70.411   1.5401 14.50770 2.466355 
1 1 1   -7    1   31 o   93.761   1.2943   88.101   1.7097   89.644   3.6188   86.719   3.2410   94.526   1.9142   92.997   1.7425 1.528671 2.588524 
1 1 1   -7    1   32 o   44.810   1.3388   20.250   0.8426   22.045   1.6404   18.355   1.7326   46.873   1.7499   42.747   2.0266 4.126244 2.677510 
1 1 1   -7    1   33 o  107.711   1.3795  116.558   2.1012  117.427   4.1871  115.682   4.2179  108.118   1.9364  107.304   1.9654 0.8136368 2.759028 
1 1 1   -7    1   34 o   75.485   1.2939   56.807   1.3713   49.766   2.5098   65.286   3.0228   70.380   1.7831   80.590   1.8754 -10.21038 2.587777 
1 1 1   -7    1   35 o   11.178   3.1987   0.5833   0.7777   0.2028   1.4070   1.0537   1.7388   9.9451   4.1768   12.410   4.8458 -2.465045 6.397470 
1 1 1   -7    1   36 o   53.064   1.2956   27.752   0.9508   37.435   2.2333   20.573   1.6558   60.947   1.8322   45.181   1.8324 15.76535 2.591266 
1 1 1   -7    1   37 o   71.997   1.2913   52.388   1.3124   49.327   2.6450   55.403   2.6051   69.882   1.8925   74.112   1.7575 -4.230171 2.582695 
1 1 1   -7    1   38 o   26.337   2.4063   7.3227   0.8595   8.1101   1.5421   6.3314   1.9415   28.133   2.7408   24.540   3.9558 3.593620 4.812525 
1 1 1   -7    1   39 o   48.321   1.3769   23.620   0.9378   26.564   1.9876   20.991   1.7756   51.163   1.9424   45.478   1.9522 5.685486 2.753885 
1 1 1   -7    1   40 o   34.541   2.0966   12.533   1.0067   15.268   2.0337   9.8519   1.9937   38.448   2.6447   30.635   3.2540 7.812416 4.193192 
1 1 1   -7    1   41 o   10.852   3.1559   0.6466   0.7815   0.8847   1.4899   0.3840   1.6435   11.116   4.4424   10.588   4.4836 0.5284729 6.311718 
1 1 1   -7    1   42 f   24.536   2.5519   6.4819   0.8821   7.3298   1.8801   5.7323   1.6620   26.041   3.6098   23.030   3.6082 3.011105 5.103899 
1 1 1   -7    1   43 o   26.878   2.6711   7.9643   0.9982   8.4265   1.8586   7.4281   2.1565   27.997   3.3193   25.760   4.1858 2.236412 5.342158 
1 1 1   -7    1   44 o   10.454   3.1418   0.5110   0.8110   0.6298   1.6742   0.3994   1.5729   10.750   4.5375   10.158   4.3468 0.5916624 6.283626 
1 1 1   -7    2    1 o  118.536   1.3416  140.374   2.2466  133.699   4.3377  147.545   4.6602  115.617   1.8759  121.455   1.9185 -5.838432 2.683199 
1 1 1   -7    2    2 o  194.963   1.8911  378.241   5.1851  415.936   11.283  346.190   9.5938  203.900   2.7669  186.026   2.5786 17.87407 3.782210 
1 1 1   -7    2    3 o  366.576   3.3195  1343.72   17.189  1272.43   33.153  1420.49   35.697  356.495   4.6499  376.656   4.7386 -20.16168 6.638949 
1 1 1   -7    2    4 o  352.612   3.2588  1243.80   16.221  1271.44   33.832  1218.34   31.162  356.360   4.7469  348.863   4.4663 7.496826 6.517692 
1 1 1   -7    2    5 o  208.947   2.5109  419.651   6.1342  487.062   19.802  389.397   8.8873  220.587   4.4885  197.307   2.2521 23.27969 5.021833 
1 1 1   -7    2    6 o  469.954   5.1801  2175.53   31.670  2055.54   50.451  2377.84   85.070  453.078   5.5676  486.830   8.7371 -33.75204 10.36030 
1 1 1   -7    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    2    8 o  269.469   2.5346  720.852   9.5815  808.894   21.228  648.419   17.464  284.346   3.7327  254.592   3.4299 29.75410 5.069217 
1 1 1   -7    2    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    2   10 o  547.812   8.8880   0.0000   0.0000  ?   ?   3007.31   97.379  ?   ?   547.812   8.8880      ?      ? 
1 1 1   -7    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    2   13 o  254.357   2.3882  644.646   8.5205  614.043   15.655  681.194   18.696  247.764   3.1592  260.949   3.5823 -13.18558 4.776392 
1 1 1   -7    2   14 o  115.035   1.3607  127.926   2.1417  101.634   3.5789  167.104   5.3330  100.809   1.7751  129.260   2.0629 -28.45164 2.721471 
1 1 1   -7    2   15 o  346.674   3.1376  1202.77   15.377  1199.71   31.208  1205.74   30.314  346.235   4.5068  347.112   4.3667 -0.8768005 6.275290 
1 1 1   -7    2   16 o  110.838   1.2784  122.856   2.0034  126.947   4.0550  118.862   3.9598  112.662   1.7997  109.015   1.8162 3.646996 2.556807 
1 1 1   -7    2   17 o  365.348   3.2282  1336.41   16.678  1353.33   33.635  1319.76   33.082  367.641   4.5745  363.054   4.5561 4.587067 6.456316 
1 1 1   -7    2   18 o  105.497   1.3007  111.259   1.9343  109.931   3.6833  112.727   4.0735  104.836   1.7567  106.158   1.9186 -1.322136 2.601354 
1 1 1   -7    2   19 o  118.964   1.5075  137.398   2.4456  115.335   4.0735  170.542   6.1194  107.374   1.8969  130.554   2.3436 -23.18021 3.015078 
1 1 1   -7    2   20 o  407.083   3.7968  1652.71   21.689  1523.65   39.693  1808.18   47.816  389.739   5.0923  424.426   5.6330 -34.68713 7.593539 
1 1 1   -7    2   21 o  118.785   1.4283  139.096   2.3519  123.632   4.1011  159.888   5.5142  111.164   1.8446  126.406   2.1812 -15.24152 2.856587 
1 1 1   -7    2   22 o  271.424   2.6664  737.634   10.214  755.687   21.369  721.105   19.566  274.584   3.8911  268.265   3.6467 6.319000 5.332847 
1 1 1   -7    2   23 o  106.974   1.5105  113.819   2.2710   97.014   4.2148  133.454   4.9244   98.464   2.1403  115.485   2.1321 -17.02142 3.020998 
1 1 1   -7    2   24 o  127.215   1.5230  162.063   2.7375  166.733   5.4067  157.274   5.5450  129.075   2.0944  125.355   2.2117 3.720245 3.046017 
1 1 1   -7    2   25 o  180.080   1.8706  324.786   4.7425  323.807   10.024  325.665   9.0010  179.808   2.7874  180.351   2.4954 -0.5427399 3.741198 
1 1 1   -7    2   26 o   73.995   1.2057   54.061   1.2453   46.575   2.2149   63.676   2.8447   68.223   1.6233   79.766   1.7831 -11.54280 2.411346 
1 1 1   -7    2   27 f  115.408   1.4888  133.081   2.4250  123.565   4.6264  143.564   5.0964  111.084   2.0824  119.733   2.1283 -8.648758 2.977561 
1 1 1   -7    2   28 o   56.951   1.0732   32.204   0.8580   37.196   1.8924   28.063   1.5698   60.954   1.5523   52.947   1.4824 8.007011 2.146411 
1 1 1   -7    2   29 o   82.723   1.2399   68.680   1.4462   64.994   2.9583   72.204   2.8293   80.540   1.8366   84.905   1.6662 -4.364471 2.479727 
1 1 1   -7    2   30 o   82.222   1.2961   67.724   1.4906   68.312   3.2686   67.231   2.7402   82.533   1.9802   81.911   1.6727 0.6223526 2.592103 
1 1 1   -7    2   31 o  121.459   1.5782  147.180   2.6902  162.982   5.9382  134.093   4.9183  127.354   2.3314  115.564   2.1279 11.79021 3.156489 
1 1 1   -7    2   32 o   76.868   1.2955   59.379   1.4054   64.002   2.8201   54.786   2.8017   79.865   1.7655   73.872   1.8963 5.992813 2.590967 
1 1 1   -7    2   33 o  182.334   1.8935  335.720   4.8678  326.904   10.088  343.941   9.4065  179.942   2.8033  184.725   2.5461 -4.783508 3.786907 
1 1 1   -7    2   34 o   81.342   1.3756   65.783   1.5604   74.748   3.5666   58.810   2.7740   86.183   2.0692   76.501   1.8131 9.681725 2.751139 
1 1 1   -7    2   35 o   64.837   1.3362   42.260   1.2232   46.052   2.5436   38.747   2.3562   67.637   1.8803   62.037   1.8990 5.600204 2.672452 
1 1 1   -7    2   36 f   48.249   1.4709   23.486   1.0019   22.684   1.9200   24.361   2.0951   47.401   2.0253   49.096   2.1337 -1.695652 2.941811 
1 1 1   -7    2   37 o   23.327   2.0703   5.6080   0.6720   5.9689   1.2503   5.1886   1.4531   24.205   2.5827   22.450   3.2362 1.755234 4.140518 
1 1 1   -7    2   38 o   41.793   1.7889   17.801   1.0555   16.475   2.0214   19.249   2.2088   40.173   2.5158   43.414   2.5439 -3.240639 3.577810 
1 1 1   -7    2   39 o   61.649   1.2301   38.377   1.0704   41.189   2.2487   35.823   2.0429   63.790   1.7626   59.508   1.7165 4.282196 2.460282 
1 1 1   -7    2   40 o   72.428   1.7562   53.702   1.7658   56.617   4.0305   51.428   3.1427   73.960   2.7248   70.897   2.2164 3.063393 3.512339 
1 1 1   -7    2   41 o   14.477   3.3210   2.3213   0.7646   2.1412   1.3517   2.5559   1.7603   13.880   4.3701   15.074   5.0018 -1.193892 6.641981 
1 1 1   -7    2   42 o   32.854   2.3260   11.540   1.0765   11.019   2.2211   12.030   2.0890   32.018   3.4685   33.691   3.1002 -1.673023 4.652054 
1 1 1   -7    2   43 o   27.571   2.7334   8.5057   0.9907   12.067   2.1258   5.3975   1.8555   33.611   3.1624   21.532   4.4592 12.07911 5.466723 
1 1 1   -7    2   44 o   23.333   3.0739   6.4441   0.9399   7.0472   1.6343   5.6279   2.2118   25.521   3.2019   21.145   5.2481 4.376131 6.147753 
1 1 1   -7    3    1 o  425.872   4.4936  1792.01   25.343  1697.25   41.278  1942.72   65.649  411.681   5.0134  440.064   7.4590 -28.38272 8.987252 
1 1 1   -7    3    2 o  100.444   1.3499  101.005   1.9034  102.285   3.5727   99.545   4.0735  101.127   1.7665   99.761   2.0416 1.366745 2.699739 
1 1 1   -7    3    3 o  100.490   1.2370   97.826   1.6777  119.872   4.3039   83.743   2.7494  109.475   1.9657   91.505   1.5023 17.96934 2.474057 
1 1 1   -7    3    4 o  102.630   1.1463   99.078   1.5519  138.185   4.2947   76.950   2.4299  117.542   1.8269   87.717   1.3851 29.82478 2.292584 
1 1 1   -7    3    5 o  174.379   2.2157  306.199   5.3189  289.013   12.033  319.813   9.5324  169.954   3.5401  178.803   2.6656 -8.849442 4.431438 
1 1 1   -7    3    6 o  315.018   2.8132  989.165   12.478  921.458   23.295  1067.26   26.871  303.462   3.8382  326.575   4.1140 -23.11282 5.626455 
1 1 1   -7    3    7 o  307.948   3.2289  930.389   12.488  883.866   19.231  1016.56   35.620  297.242   3.2349  318.654   5.5891 -21.41208 6.457735 
1 1 1   -7    3    8 o  331.873   3.0361  1100.39   14.226  1153.41   29.762  1051.85   27.252  339.514   4.3830  324.232   4.2025 15.28293 6.072176 
1 1 1   -7    3    9 o  559.343   9.2021  3136.17  102.943  3136.17  102.943  ?   ?   559.343   9.2021  ?   ?       ?      ? 
1 1 1   -7    3   10 o  381.717   3.4976  1458.53   18.869  1525.24   37.884  1392.32   37.595  390.422   4.8517  373.013   5.0394 17.40884 6.995289 
1 1 1   -7    3   11 o  674.564   11.214   0.0000   0.0000  ?   ?   4565.60  151.296  ?   ?   674.564   11.214      ?      ? 
1 1 1   -7    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    3   14 o  570.917   4.7959  3263.96   38.721  3231.07   76.892  3297.33   77.998  568.021   6.7684  573.813   6.7965 -5.791565 9.591844 
1 1 1   -7    3   15 o  319.731   2.9629  1018.54   13.330  1102.53   28.849  946.406   24.779  331.922   4.3458  307.540   4.0285 24.38232 5.925776 
1 1 1   -7    3   16 f  186.167   1.9656  346.849   5.1717  331.180   10.313  362.612   10.374  181.946   2.8340  190.387   2.7245 -8.441650 3.931207 
1 1 1   -7    3   17 o  181.966   1.8704  331.262   4.8128  330.977   9.6983  331.542   9.5539  181.887   2.6660  182.044   2.6241 -0.1565094 3.740772 
1 1 1   -7    3   18 o  110.563   1.3669  122.076   2.1121  124.526   4.6664  120.051   3.8584  111.572   2.0912  109.554   1.7610 2.017929 2.733879 
1 1 1   -7    3   19 o  415.076   3.7542  1728.63   22.027  1677.98   44.249  1778.83   43.859  408.996   5.4095  421.156   5.2070 -12.15979 7.508324 
1 1 1   -7    3   20 o  165.485   1.9350  274.064   4.5263  272.121   8.8750  276.087   9.2375  164.889   2.6912  166.081   2.7810 -1.192322 3.869965 
1 1 1   -7    3   21 o  257.388   2.5216  663.356   9.1608  655.767   17.621  671.573   19.080  255.871   3.4433  258.905   3.6848 -3.034500 5.043233 
1 1 1   -7    3   22 o  169.637   1.8113  288.002   4.3446  280.022   8.5739  296.199   8.8074  167.255   2.5631  172.019   2.5600 -4.763626 3.622608 
1 1 1   -7    3   23 o  179.547   2.6238   0.0000   0.0000  ?   ?   322.686   9.4218  ?   ?   179.547   2.6238      ?      ? 
1 1 1   -7    3   24 o   94.421   1.2515   89.220   1.6696   88.474   3.4130   89.936   3.2686   94.033   1.8148   94.809   1.7238 -0.7766266 2.502974 
1 1 1   -7    3   25 o  395.937   3.4828  1567.07   19.399  1431.83   35.955  1725.53   42.129  377.544   4.7617  414.330   5.0840 -36.78577 6.965685 
1 1 1   -7    3   26 o  132.521   1.5073  175.709   2.8162  178.213   5.9259  173.442   5.3668  133.414   2.2209  131.629   2.0386 1.785095 3.014655 
1 1 1   -7    3   27 o   99.653   1.3134   97.095   1.8122  125.255   4.2977   76.563   3.1334  111.851   1.9212   87.456   1.7914 24.39553 2.626825 
1 1 1   -7    3   28 o  126.074   1.5456  158.603   2.7424  146.771   5.1026  172.351   5.9290  121.023   2.1081  131.125   2.2608 -10.10258 3.091171 
1 1 1   -7    3   29 f   59.421   1.1099   35.292   0.9283   36.551   1.9876   34.188   1.7418   60.409   1.6451   58.432   1.4905 1.976452 2.219875 
1 1 1   -7    3   30 o   89.842   1.2779   80.728   1.6195   85.451   3.4253   76.493   3.0720   92.323   1.8551   87.361   1.7582 4.961929 2.555888 
1 1 1   -7    3   31 o  100.897   1.2919  102.209   1.8409   96.252   3.6895  108.141   3.6741   97.951   1.8833  103.844   1.7691 -5.892708 2.583886 
1 1 1   -7    3   32 o   72.237   1.2592   52.430   1.2832   57.241   2.5897   47.705   2.5436   75.535   1.7142   68.939   1.8448 6.595619 2.518338 
1 1 1   -7    3   33 o   85.085   1.3012   72.633   1.5430   72.032   2.8017   73.369   3.4345   84.729   1.6533   85.442   2.0098 -0.7134933 2.602482 
1 1 1   -7    3   34 f   41.801   1.4601   17.892   0.8377   23.240   1.7019   12.709   1.6497   48.095   1.7693   35.506   2.3231 12.58865 2.920111 
1 1 1   -7    3   35 o   54.040   1.3010   29.340   0.9924   30.864   2.0828   27.952   1.8954   55.371   1.8808   52.709   1.7980 2.661907 2.601970 
1 1 1   -7    3   36 o   57.193   1.3074   32.881   1.0546   36.455   2.2272   29.666   2.0029   60.137   1.8518   54.250   1.8460 5.886528 2.614751 
1 1 1   -7    3   37 o   62.170   1.3543   39.076   1.1893   40.102   2.3378   38.013   2.4207   63.021   1.8548   61.318   1.9739 1.702438 2.708595 
1 1 1   -7    3   38 o   40.317   1.6651   16.845   0.9044   14.776   2.0951   18.417   1.5913   37.964   2.7593   42.670   1.8647 -4.705357 3.330284 
1 1 1   -7    3   39 o   27.840   2.2304   8.1144   0.8677   9.0593   1.6804   7.1055   1.7940   29.629   2.8357   26.050   3.4435 3.579409 4.460770 
1 1 1   -7    3   40 o   54.156   1.4406   29.944   1.1013   31.718   2.1873   28.146   2.2180   55.812   1.9595   52.499   2.1124 3.313412 2.881284 
1 1 1   -7    3   41 o   19.112   3.4300   4.1889   0.9193   3.3946   1.6343   5.2101   2.1012   17.150   4.6487   21.074   5.0449 -3.923807 6.860093 
1 1 1   -7    3   42 o   43.976   1.7063   19.850   1.0494   22.512   2.3654   17.729   1.8862   46.514   2.5427   41.438   2.2759 5.075455 3.412530 
1 1 1   -7    3   43 o   12.531   3.5294   1.2003   0.9836   2.0429   1.7357   0.0983   2.2702   13.656   4.9379   11.406   5.0442 2.250207 7.058818 
1 1 1   -7    3   44 o   51.608   1.6910   27.722   1.2241   26.041   2.2456   29.737   2.6911   50.031   2.2442   53.184   2.5299 -3.153580 3.381900 
1 1 1   -7    4    1 o  224.796   2.1454  505.212   6.7858  499.230   12.776  511.988   14.472  223.384   2.8597  226.208   3.1989 -2.823502 4.290793 
1 1 1   -7    4    2 o  207.468   1.9524  430.499   5.7251  453.897   11.661  407.934   11.247  213.005   2.7373  201.931   2.7848 11.07407 3.904848 
1 1 1   -7    4    3 o  428.808   5.2574  1822.54   31.435  1624.40   55.837  2077.79   71.931  402.532   6.9357  455.084   7.9030 -52.55188 10.51481 
1 1 1   -7    4    4 o  323.383   3.0042  1046.68   13.737  1045.17   27.184  1048.22   27.771  323.150   4.2061  323.616   4.2907 -0.4660339 6.008454 
1 1 1   -7    4    5 o  437.914   4.5720  1917.58   27.048  1942.43   65.765  1900.22   45.945  440.182   7.4702  435.645   5.2732 4.537079 9.143907 
1 1 1   -7    4    6 o  443.492   5.4435  1969.17   48.283  1969.17   48.283  ?   ?   443.492   5.4435  ?   ?       ?      ? 
1 1 1   -7    4    7 o  468.845   4.5441  2211.47   27.444  2242.68   44.194  2160.32   72.410  473.390   4.6678  464.300   7.7978 9.090118 9.088100 
1 1 1   -7    4    8 o  384.017   3.4820  1476.51   18.888  1447.36   38.560  1504.51   37.024  380.291   5.0698  387.744   4.7743 -7.452484 6.963903 
1 1 1   -7    4    9 o  216.922   2.1614  466.932   6.5653  425.235   11.882  518.418   14.672  206.189   2.8815  227.655   3.2224 -21.46658 4.322802 
1 1 1   -7    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    4   11 o  546.081   9.3766   0.0000   0.0000  ?   ?   2989.09  102.408  ?   ?   546.081   9.3766      ?      ? 
1 1 1   -7    4   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    4   14 o  158.807   1.7000  250.679   3.7857  231.884   6.9089  273.460   8.3743  152.265   2.2687  165.349   2.5323 -13.08463 3.399941 
1 1 1   -7    4   15 o  192.426   1.9509  361.946   5.1356  315.691   8.6538  429.465   12.632  177.656   2.4356  207.196   3.0483 -29.54088 3.901829 
1 1 1   -7    4   16 o  396.254   4.8915   0.0000   0.0000  ?   ?   1572.17   38.766  ?   ?   396.254   4.8915      ?      ? 
1 1 1   -7    4   17 o  421.701   3.6430  1780.11   21.711  1720.55   42.218  1843.17   44.698  414.452   5.0933  428.950   5.2101 -14.49820 7.286073 
1 1 1   -7    4   18 o  438.177   3.9466  1923.71   24.442  1849.38   47.644  2002.02   50.190  429.497   5.5464  446.856   5.6159 -17.35895 7.893140 
1 1 1   -7    4   19 o   92.265   1.8279   0.0000   0.0000  ?   ?    85.159   3.3731  ?   ?    92.265   1.8279      ?      ? 
1 1 1   -7    4   20 o  125.578   1.4787  153.792   2.5594  126.600   4.3622  192.396   6.1931  112.491   1.9389  138.665   2.2331 -26.17387 2.957422 
1 1 1   -7    4   21 o   51.456   1.1954   26.394   0.8538   19.249   1.5729   34.879   1.8678   43.864   1.7929   59.049   1.5816 -15.18453 2.390767 
1 1 1   -7    4   22 o  113.798   1.3164  129.511   2.1108  128.431   4.0120  130.710   4.4544  113.301   1.7705  114.296   1.9486 -0.9953003 2.632848 
1 1 1   -7    4   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    4   24 o  179.871   1.8009  323.948   4.5803  319.294   9.1914  328.572   9.1300  178.581   2.5735  181.161   2.5198 -2.580353 3.601714 
1 1 1   -7    4   25 o  108.926   1.3606  118.538   2.0927  111.839   4.0120  125.841   4.3745  105.716   1.8976  112.136   1.9505 -6.420341 2.721276 
1 1 1   -7    4   26 o  252.599   2.4118  639.169   8.5980  619.158   16.441  661.106   18.023  248.482   3.3084  256.716   3.5104 -8.234390 4.823695 
1 1 1   -7    4   27 o  220.923   2.2056  488.991   6.8706  475.607   13.053  503.866   14.506  217.763   2.9970  224.084   3.2367 -6.321243 4.411201 
1 1 1   -7    4   28 o  143.533   1.5965  205.363   3.2039  219.765   7.1578  193.693   5.7999  148.038   2.4175  139.029   2.0859 9.009003 3.193017 
1 1 1   -7    4   29 o   84.928   1.2687   72.354   1.5213   76.100   3.0136   68.536   3.0720   87.156   1.7289   82.700   1.8573 4.455894 2.537433 
1 1 1   -7    4   30 o  169.132   1.8501  285.988   4.3782  305.621   9.7444  269.970   7.9503  174.315   2.7951  163.950   2.4246 10.36481 3.700153 
1 1 1   -7    4   31 o  126.586   1.5381  160.693   2.7481  167.734   5.7631  154.276   5.2531  129.219   2.2300  123.954   2.1190 5.265221 3.076169 
1 1 1   -7    4   32 o  102.684   1.3719  105.817   1.9852  107.250   4.1902  104.528   3.7724  103.324   2.0277  102.044   1.8484 1.279991 2.743768 
1 1 1   -7    4   33 f  132.632   1.7550  177.072   3.2842  182.461   6.8966  172.173   6.2699  134.523   2.5634  130.742   2.3978 3.780472 3.510055 
1 1 1   -7    4   34 o   54.563   1.3874   29.697   1.0426   28.124   1.8125   31.826   2.4545   52.915   1.7126   56.212   2.1833 -3.297115 2.774858 
1 1 1   -7    4   35 o   52.077   1.3512   27.030   0.9804   30.182   2.2426   24.582   1.7418   54.719   2.0491   49.434   1.7618 5.285397 2.702374 
1 1 1   -7    4   36 o   13.056   3.1378   1.6462   0.6664   1.4100   1.1151   1.9968   1.6558   11.928   3.9811   14.185   4.8512 -2.257071 6.275600 
1 1 1   -7    4   37 o   54.466   1.6340   30.098   1.2578   30.910   2.5866   29.328   2.4484   55.170   2.3442   53.763   2.2770 1.407127 3.268083 
1 1 1   -7    4   38 o   16.263   2.5890   2.8540   0.6612   0.7496   1.3332   4.9244   1.3117   10.660   4.2207   21.865   2.9996 -11.20491 5.177997 
1 1 1   -7    4   39 o   55.511   1.6022   31.496   1.2549   33.727   2.5006   29.248   2.5190   57.532   2.1732   53.489   2.3547 4.042706 3.204312 
1 1 1   -7    4   40 o   37.503   1.8674   14.561   0.9829   17.129   2.0275   12.144   1.9077   40.789   2.4854   34.217   2.7877 6.572041 3.734726 
1 1 1   -7    4   41 o   50.797   1.5360   26.470   1.1027   26.978   2.1780   25.949   2.2333   51.319   2.1221   50.274   2.2212 1.045444 3.071923 
1 1 1   -7    4   42 o   29.114   2.2755   8.8186   0.8762   10.138   2.2979   8.0056   1.4162   30.500   3.7670   27.728   2.5537 2.772024 4.550990 
1 1 1   -7    4   43 o   35.086   2.1982   12.887   1.0605   11.326   1.8125   15.087   2.5559   32.805   2.7625   37.367   3.4200 -4.562542 4.396337 
1 1 1   -7    4   44 o   14.795   3.4683   2.6431   0.8451   2.4791   1.6282   2.8201   1.7572   14.400   4.8105   15.190   4.9975 -0.7903233 6.936539 
1 1 1   -7    5    1 o  268.215   2.5055  719.622   9.4996  734.680   19.418  705.198   18.598  270.959   3.5832  265.471   3.5028 5.488373 5.010903 
1 1 1   -7    5    2 o  250.498   2.3094  627.484   8.1769  656.397   16.752  599.912   15.974  256.132   3.2701  244.864   3.2619 11.26799 4.618825 
1 1 1   -7    5    3 o  236.138   2.2700  557.843   7.5777  554.747   14.887  561.051   15.434  235.473   3.1611  236.803   3.2588 -1.330444 4.540031 
1 1 1   -7    5    4 f  354.007   3.6927  1270.46   16.329  1199.80   44.830  1310.95   25.685  346.047   6.4774  361.966   3.5480 -15.91806 7.385439 
1 1 1   -7    5    5 o  248.587   2.8105  601.675   8.3653  669.855   25.796  568.952   12.380  258.681   4.9860  238.494   2.5955 20.18726 5.621085 
1 1 1   -7    5    6 o  365.351   3.6291  1321.75   17.103  1278.74   27.172  1394.81   46.157  357.498   3.8003  373.205   6.1838 -15.70660 7.258235 
1 1 1   -7    5    7 o   83.652   1.1658   70.449   1.3432   73.700   2.4115   66.361   3.0321   85.846   1.4046   81.458   1.8611 4.388306 2.331646 
1 1 1   -7    5    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    5    9 o  550.646   6.6863  3036.35   52.013  2914.99  100.485  3166.58  107.827  539.270   9.3168  562.021   9.5928 -22.75116 13.37250 
1 1 1   -7    5   10 o  258.351   2.4138  665.888   8.7947  625.201   16.638  711.511   18.656  250.004   3.3275  266.699   3.4976 -16.69510 4.827616 
1 1 1   -7    5   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    5   14 o   39.588   1.3192   0.0000   0.0000  ?   ?    15.673   1.0445  ?   ?    39.588   1.3192      ?      ? 
1 1 1   -7    5   15 o  360.661   4.6289  1301.96   33.390  1301.96   33.390  ?   ?   360.661   4.6289  ?   ?       ?      ? 
1 1 1   -7    5   16 o  244.673   2.2232  596.242   7.6600  658.409   16.497  542.352   14.300  256.522   3.2154  232.824   3.0710 23.69774 4.446373 
1 1 1   -7    5   17 o  219.928   2.1058  483.964   6.5489  483.437   12.973  484.500   13.225  219.809   2.9510  220.048   3.0050 -0.2391510 4.211699 
1 1 1   -7    5   18 o  175.412   1.8736  298.619   4.5134  238.829   7.6124  385.698   11.087  154.500   2.4636  196.324   2.8236 -41.82378 3.747248 
1 1 1   -7    5   19 o   72.855   1.0973   53.260   1.1254   48.989   2.2979   57.360   2.2057   69.982   1.6417   75.728   1.4563 -5.745903 2.194595 
1 1 1   -7    5   20 o  394.198   5.0401  1558.83   39.736  1558.83   39.736  ?   ?   394.198   5.0401  ?   ?       ?      ? 
1 1 1   -7    5   21 o  318.853   4.4333   0.0000   0.0000  ?   ?   1019.50   28.272  ?   ?   318.853   4.4333      ?      ? 
1 1 1   -7    5   22 o  119.231   1.4448  142.237   2.4308  141.917   4.6787  142.584   5.0596  119.095   1.9643  119.368   2.1193 -0.2737274 2.889603 
1 1 1   -7    5   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    5   24 o  161.235   1.7302  260.227   3.9448  266.179   7.9688  254.392   7.8121  163.061   2.4435  159.409   2.4503 3.651794 3.460464 
1 1 1   -7    5   25 o  185.597   1.9464  345.065   5.1072  334.126   10.196  356.044   10.233  182.645   2.7912  188.549   2.7136 -5.903885 3.892848 
1 1 1   -7    5   26 f  121.980   1.5108  149.054   2.6039  144.657   5.2715  153.345   5.1456  120.198   2.1929  123.762   2.0788 -3.564598 3.021612 
1 1 1   -7    5   27 o  104.682   1.6464  110.183   2.4036  114.146   4.4421  105.511   5.2378  106.760   2.0804  102.604   2.5524 4.155952 3.292850 
1 1 1   -7    5   28 o  147.148   1.6912  216.087   3.4880  230.624   7.6984  204.045   6.3775  151.625   2.5386  142.671   2.2350 8.954361 3.382313 
1 1 1   -7    5   29 o   70.147   1.1585   49.356   1.1422   48.212   2.4207   50.378   2.1627   69.369   1.7448   70.926   1.5246 -1.556908 2.317085 
1 1 1   -7    5   30 o   78.486   1.2496   61.723   1.3859   60.761   2.6972   62.739   2.8508   77.861   1.7321   79.111   1.8018 -1.250053 2.499295 
1 1 1   -7    5   31 o   46.634   1.3029   21.808   0.8549   25.264   1.7818   18.619   1.6435   50.190   1.7750   43.078   1.9076 7.112598 2.605702 
1 1 1   -7    5   32 o   98.118   1.4450   96.630   2.0021   99.815   4.1687   93.687   3.8523   99.661   2.0914   96.575   1.9945 3.086517 2.889970 
1 1 1   -7    5   33 f   83.197   1.3405   69.431   1.5688   67.802   2.9399   71.295   3.3638   82.173   1.7889   84.220   1.9970 -2.047440 2.681080 
1 1 1   -7    5   34 o   54.638   1.3514   30.244   1.0331   34.053   2.0152   26.238   2.1197   58.221   1.7307   51.054   2.0759 7.167004 2.702708 
1 1 1   -7    5   35 o   79.045   1.3386   62.981   1.4921   61.262   3.0874   64.589   2.8877   77.974   1.9797   80.115   1.8022 -2.141045 2.677169 
1 1 1   -7    5   36 o   43.065   1.4997   18.755   0.9114   18.994   1.7664   18.500   1.8831   43.367   2.0366   42.763   2.2018 0.6039772 2.999307 
1 1 1   -7    5   37 f   48.794   1.4354   24.055   0.9892   22.803   1.9046   25.408   2.0582   47.481   2.0057   50.106   2.0539 -2.624992 2.870722 
1 1 1   -7    5   38 o   43.716   1.5352   19.398   0.9483   20.125   1.9599   18.718   1.8371   44.498   2.2023   42.934   2.1394 1.564255 3.070331 
1 1 1   -7    5   39 o   11.887   3.4890   0.6708   0.9687   0.4055   1.9814   0.9247   1.8954   11.579   4.9141   12.195   4.9540 -0.6167936 6.977903 
1 1 1   -7    5   40 o   79.713   1.4066   64.694   1.5814   63.388   3.0167   66.134   3.3239   78.925   1.9111   80.500   2.0645 -1.575508 2.813296 
1 1 1   -7    5   41 o   9.5448   3.0979  -0.7073   0.8465  -0.0154   2.2825  -1.1151   1.3455   11.501   5.0757   7.5885   3.5531 3.912663 6.195728 
1 1 1   -7    5   42 o   15.104   3.3803   2.6595   0.8075   2.7679   1.6527   2.5559   1.5790   15.364   4.8313   14.844   4.7291 0.5200338 6.760668 
1 1 1   -7    5   43 o   20.953   3.0020   5.0676   0.8756   3.3546   1.6835   6.9243   1.8248   16.720   4.7881   25.186   3.6226 -8.465664 6.004077 
1 1 1   -7    5   44 o   17.271   3.8658   3.7743   1.0781   5.1026   2.3224   2.6235   2.0122   19.777   5.6112   14.766   5.3189 5.011784 7.731507 
1 1 1   -7    6    1 o   72.009   0.9546   51.736   0.9660   50.040   1.7971   53.708   2.0890   70.736   1.2703   73.282   1.4253 -2.545929 1.909217 
1 1 1   -7    6    2 o  152.486   1.5433  232.587   3.3277  230.467   6.6847  234.688   6.6263  151.794   2.2019  153.178   2.1629 -1.384354 3.086520 
1 1 1   -7    6    3 o  342.402   3.0746  1170.74   14.849  1109.86   28.146  1238.73   31.430  333.009   4.2260  351.795   4.4670 -18.78592 6.149229 
1 1 1   -7    6    4 o  332.152   3.4100  1121.90   14.609  1032.66   37.684  1178.39   23.857  321.116   5.8677  343.188   3.4758 -22.07220 6.819912 
1 1 1   -7    6    5 o  417.917   4.0372  1788.49   22.458  1542.00   53.225  1968.42   38.852  392.332   6.7832  443.503   4.3801 -51.17105 8.074473 
1 1 1   -7    6    6 o  462.185   4.7510  2137.84   43.917  2137.84   43.917  ?   ?   462.185   4.7510  ?   ?       ?      ? 
1 1 1   -7    6    7 o  482.541   4.7197  2330.08   45.549  2330.08   45.549  ?   ?   482.541   4.7197  ?   ?       ?      ? 
1 1 1   -7    6    8 o   88.556   1.3827   73.771   1.4346   65.661   2.0613   92.335   4.7186   81.030   1.2720   96.083   2.4555 -15.05334 2.765363 
1 1 1   -7    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    6   10 f  353.672   3.1606  1251.53   15.808  1239.89   31.642  1263.16   31.589  352.026   4.4942  355.317   4.4452 -3.291046 6.321234 
1 1 1   -7    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    6   12 o  464.600   3.9751  2160.25   26.106  2148.72   51.207  2172.24   53.256  463.343   5.5258  465.858   5.7159 -2.515839 7.950258 
1 1 1   -7    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    6   14 o  463.729   3.9276  2147.98   25.690  2270.49   54.350  2038.16   48.719  476.227   5.7063  451.232   5.3984 24.99582 7.855234 
1 1 1   -7    6   15 o   49.702   1.1810   24.073   0.7827   13.501   1.3271   39.269   1.9077   36.742   1.8060   62.662   1.5222 -25.92039 2.361947 
1 1 1   -7    6   16 o  240.546   3.2911  578.982   15.833  578.982   15.833  ?   ?   240.546   3.2911  ?   ?       ?      ? 
1 1 1   -7    6   17 o  181.579   2.0056  326.383   5.0648  363.645   11.664  297.787   8.9518  190.633   3.0594  172.525   2.5943 18.10815 4.011286 
1 1 1   -7    6   18 o  123.905   1.5087  154.118   2.6269  132.074   5.1886  176.723   5.3207  114.897   2.2579  132.913   2.0016 -18.01597 3.017386 
1 1 1   -7    6   19 o  163.235   1.8160  263.396   4.1448  225.743   7.4250  310.972   9.3819  150.196   2.4718  176.274   2.6612 -26.07811 3.632009 
1 1 1   -7    6   20 o  161.901   1.7187  260.793   3.9089  286.172   8.5678  239.499   7.1885  169.097   2.5334  154.704   2.3233 14.39268 3.437408 
1 1 1   -7    6   21 o   49.657   1.1190   24.654   0.7820   28.508   1.6312   21.105   1.5022   53.384   1.5278   45.931   1.6353 7.453117 2.237951 
1 1 1   -7    6   22 o  297.531   5.4629   0.0000   0.0000  ?   ?   889.128   32.508  ?   ?   297.531   5.4629      ?      ? 
1 1 1   -7    6   23 o  225.831   4.3870   0.0000   0.0000  ?   ?   511.500   19.814  ?   ?   225.831   4.3870      ?      ? 
1 1 1   -7    6   24 o  207.376   2.0584  427.362   5.9792  474.452   13.342  389.121   10.835  217.629   3.0652  197.123   2.7483 20.50587 4.116881 
1 1 1   -7    6   25 o  214.564   3.1205  461.322   13.391  461.322   13.391  ?   ?   214.564   3.1205  ?   ?       ?      ? 
1 1 1   -7    6   26 o  260.288   2.5483  677.855   9.3543  733.234   19.857  628.534   17.685  270.292   3.6733  250.285   3.5331 20.00667 5.096661 
1 1 1   -7    6   27 o  171.981   2.6814  296.731   6.4805  305.983   13.990  288.746   12.073  174.421   4.0104  169.540   3.5605 4.880981 5.362860 
1 1 1   -7    6   28 o  182.549   1.8879  334.161   4.8698  322.634   9.4464  346.426   10.052  179.310   2.6341  185.787   2.7051 -6.476517 3.775737 
1 1 1   -7    6   29 o   46.766   1.4683   21.930   0.9695   20.051   1.8954   23.897   1.9845   44.713   2.1195   48.819   2.0325 -4.106098 2.936597 
1 1 1   -7    6   30 f  122.794   1.4676  150.911   2.5385  144.157   4.7708  158.592   5.4251  119.881   1.9898  125.706   2.1579 -5.825157 2.935256 
1 1 1   -7    6   31 o  110.854   2.1047   0.0000   0.0000  ?   ?   123.399   4.6664  ?   ?   110.854   2.1047      ?      ? 
1 1 1   -7    6   32 o   96.148   1.3573   91.954   1.8255  103.717   4.1103   82.557   3.2840  101.605   2.0227   90.692   1.8105 10.91333 2.714640 
1 1 1   -7    6   33 o   73.099   1.1793   53.730   1.2115   55.274   2.3009   52.012   2.5590   74.229   1.5499   71.969   1.7778 2.259850 2.358556 
1 1 1   -7    6   34 o   74.594   1.3881   55.939   1.4574   48.000   2.7986   64.567   3.0413   69.060   2.0262   80.127   1.8978 -11.06773 2.776163 
1 1 1   -7    6   35 o   69.385   1.3004   48.477   1.2756   47.469   2.5682   49.471   2.5344   68.660   1.8702   70.110   1.8074 -1.449493 2.600873 
1 1 1   -7    6   36 f   29.844   1.6682   9.0360   0.6974   7.2837   1.3332   10.958   1.4623   26.785   2.4888   32.903   2.2221 -6.118317 3.336404 
1 1 1   -7    6   37 o   40.651   1.5183   16.698   0.8672   16.039   1.6097   17.467   1.8801   39.815   2.0215   41.488   2.2658 -1.673321 3.036509 
1 1 1   -7    6   38 o   24.252   2.4161   6.1235   0.8246   5.9627   1.7295   6.2699   1.5759   23.891   3.6197   24.613   3.2014 -0.7226048 4.832274 
1 1 1   -7    6   39 f   21.599   2.9559   5.3894   0.8553   3.1242   1.8616   7.3144   1.5821   16.636   5.1069   26.561   2.9782 -9.925232 5.911895 
1 1 1   -7    6   40 o   35.986   1.8722   13.417   0.9389   13.726   1.7265   13.050   2.0582   36.560   2.3611   35.411   2.9062 1.149307 3.744468 
1 1 1   -7    6   41 o   49.263   1.6950   25.378   1.1420   22.521   2.5559   27.685   2.0644   46.481   2.7494   52.045   1.9832 -5.564434 3.390058 
1 1 1   -7    6   42 f   10.211   3.1461  -0.1888   0.9003   0.9277   1.7172  -1.4193   1.8924   11.505   4.7014   8.9168   4.1819 2.588386 6.292205 
1 1 1   -7    6   43 o   43.265   1.7411   19.524   1.0448   14.303   1.9538   25.525   2.2456   36.907   2.6469   49.623   2.2627 -12.71590 3.482192 
1 1 1   -7    6   44 o   23.382   4.0145   6.9259   1.1644   6.6785   1.6988   7.4650   3.7018   24.673   3.4427   22.091   7.2535 2.582304 8.028992 
1 1 1   -7    7    1 f  347.713   3.0987  1210.35   15.232  1177.77   30.520  1242.81   30.410  343.036   4.4486  352.390   4.3148 -9.353241 6.197334 
1 1 1   -7    7    2 o  287.086   2.6472  823.947   10.738  792.056   20.801  857.981   22.198  281.351   3.6965  292.822   3.7904 -11.47034 5.294482 
1 1 1   -7    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    7    4 o  148.794   1.7448  228.260   3.3823  191.290   8.2760  253.811   5.7201  138.284   2.9924  159.305   1.7953 -21.02106 3.489637 
1 1 1   -7    7    5 f  190.116   2.3935  362.069   5.5649  360.035   16.060  363.147   8.5156  189.685   4.2334  190.547   2.2345 -0.8620911 4.786965 
1 1 1   -7    7    6 f  360.023   3.6022  1302.79   16.939  1321.68   27.700  1273.06   43.604  363.462   3.8106  356.583   6.1141 6.879333 7.204393 
1 1 1   -7    7    7 o  629.388   10.628  3974.55  133.786  3974.55  133.786  ?   ?   629.388   10.628  ?   ?       ?      ? 
1 1 1   -7    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    7    9 o  631.303   7.4848  3997.07   66.819  3981.52  132.526  4012.89  134.768  630.077   10.517  632.529   10.653 -2.452881 14.96962 
1 1 1   -7    7   10 o  262.894   2.4562  691.201   9.1223  697.190   18.788  685.550   17.732  263.999   3.5584  261.790   3.3866 2.208832 4.912372 
1 1 1   -7    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    7   12 o  360.758   4.4062  1302.34   22.460  1219.88   43.920  1388.65   45.966  349.072   6.2910  372.445   6.1709 -23.37372 8.812308 
1 1 1   -7    7   13 o  406.251   3.6247  1647.41   20.728  1728.57   44.495  1576.62   38.805  415.579   5.3534  396.922   4.8883 18.65671 7.249399 
1 1 1   -7    7   14 o  354.366   3.1332  1240.61   15.461  1422.77   35.617  1100.88   27.319  377.040   4.7232  331.691   4.1182 45.34946 6.266422 
1 1 1   -7    7   15 o  143.284   1.4665  204.523   2.9586  221.482   6.3713  189.822   5.5235  148.806   2.1408  137.762   2.0047 11.04369 2.932904 
1 1 1   -7    7   16 o   32.341   1.6462   11.533   0.5160   24.773   1.2564   2.3071   0.8755   49.770   1.2623   14.913   3.0408 34.85654 3.292338 
1 1 1   -7    7   17 o  223.629   2.1178  500.478   6.6739  499.359   14.021  501.494   12.736  223.383   3.1382  223.875   2.8446 -0.4913330 4.235569 
1 1 1   -7    7   18 o   80.846   1.2574   65.243   1.4110   66.616   3.1979   64.159   2.5252   81.603   1.9594   80.089   1.5765 1.514091 2.514897 
1 1 1   -7    7   19 o  253.008   2.4847  640.099   8.8760  611.880   17.016  670.869   18.555  247.195   3.4418  258.821   3.5845 -11.62643 4.969357 
1 1 1   -7    7   20 o  475.846   5.8500   0.0000   0.0000  ?   ?   2274.41   55.674  ?   ?   475.846   5.8500      ?      ? 
1 1 1   -7    7   21 o  277.943   2.6062  773.424   10.236  813.720   21.086  735.406   19.894  284.971   3.6997  270.915   3.6717 14.05588 5.212395 
1 1 1   -7    7   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    7   23 o  115.639   1.4189  133.994   2.3126  149.557   4.7032  118.938   4.5496  122.257   1.9235  109.021   2.0866 13.23640 2.837900 
1 1 1   -7    7   24 o   72.314   1.1017   52.303   1.1259   52.977   2.3101   51.662   2.1965   72.768   1.5873   71.860   1.5283 0.9074326 2.203485 
1 1 1   -7    7   25 o  110.046   1.3352  120.862   2.0660  115.983   3.8461  126.523   4.4636  107.658   1.7863  112.434   1.9850 -4.776184 2.670387 
1 1 1   -7    7   26 o   50.072   1.1912   25.107   0.8415   24.705   1.7418   25.482   1.6282   49.683   1.7529   50.462   1.6133 -0.7787590 2.382314 
1 1 1   -7    7   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    7   28 o  138.247   1.6550  191.691   3.2318  192.894   6.2976  190.424   6.6386  138.704   2.2702  137.790   2.4089 0.9136353 3.310080 
1 1 1   -7    7   29 o  106.426   1.4347  113.559   2.1571  114.401   4.4421  112.764   4.1933  106.802   2.0796  106.050   1.9770 0.7521591 2.869383 
1 1 1   -7    7   30 o   68.205   1.2535   46.621   1.1938   46.479   2.1842   46.793   2.6327   68.106   1.6035   68.304   1.9272 -0.1979752 2.507077 
1 1 1   -7    7   31 f  141.752   1.6091  202.362   3.2136  212.140   6.2423  191.988   6.6232  145.327   2.1477  138.177   2.3967 7.150070 3.218146 
1 1 1   -7    7   32 o   32.722   1.7884   10.833   0.8133   11.253   1.4899   10.328   1.7910   33.450   2.2271   31.994   2.7989 1.455988 3.576797 
1 1 1   -7    7   33 o   17.935   3.1301   3.4357   0.8094   2.3009   1.6097   4.5834   1.6282   15.025   4.7737   20.845   4.0500 -5.819798 6.260246 
1 1 1   -7    7   34 o   57.158   1.3255   32.373   1.0556   27.817   1.8647   38.317   2.4330   52.608   1.7723   61.707   1.9714 -9.098804 2.650924 
1 1 1   -7    7   35 o   63.366   1.2722   40.416   1.1396   42.197   2.3040   38.673   2.2548   64.751   1.7791   61.980   1.8190 2.771378 2.544419 
1 1 1   -7    7   36 o   38.967   1.5838   15.020   0.8541   11.465   1.4807   19.867   2.0183   33.654   2.1999   44.281   2.2790 -10.62762 3.167537 
1 1 1   -7    7   37 o   41.021   1.6901   16.562   0.9457   13.575   1.5729   21.065   2.3716   36.597   2.1489   45.444   2.6093 -8.847130 3.380272 
1 1 1   -7    7   38 o   11.367   3.3336   0.5323   0.8629   0.1382   1.5268   1.0445   1.9845   10.054   4.2918   12.680   5.1022 -2.625876 6.667239 
1 1 1   -7    7   39 o   13.508   3.0646   1.7999   0.7163   0.6328   1.3640   3.0904   1.5084   10.416   4.2138   16.600   4.4509 -6.184693 6.129158 
1 1 1   -7    7   40 o   61.194   1.6336   38.423   1.4069   38.065   2.9706   38.744   2.6726   60.834   2.4416   61.554   2.1710 -0.7192917 3.267175 
1 1 1   -7    7   41 o   14.267   3.4177   2.2618   0.8224   2.1258   1.7388   2.3839   1.5606   14.013   4.9546   14.521   4.7090 -0.5074730 6.835414 
1 1 1   -7    7   42 o   24.385   2.2815   6.2501   0.7722   5.2685   1.3455   7.5725   1.8125   22.278   3.0198   26.493   3.4207 -4.214310 4.562988 
1 1 1   -7    7   43 o   35.694   2.3660   13.808   1.1884   12.051   2.3316   15.633   2.4238   33.242   3.5071   38.147   3.1770 -4.904488 4.732089 
1 1 1   -7    7   44 o   23.610   4.5793   7.8726   1.6238   9.9840   3.3055   5.8337   3.1918   27.227   6.2062   19.994   6.7353 7.232296 9.158684 
1 1 1   -7    8    1 o  178.612   1.6710  319.004   4.2190  324.191   8.6231  314.035   8.2606  180.032   2.3949  177.191   2.3310 2.841324 3.341994 
1 1 1   -7    8    2 o  156.837   1.5177  242.250   3.3157  206.770   5.8491  288.688   7.6554  143.783   2.0340  169.891   2.2530 -26.10794 3.035340 
1 1 1   -7    8    3 o  315.554   2.8422  995.416   12.649  974.938   24.121  1017.99   26.597  312.152   3.8637  318.956   4.1694 -6.803711 5.684409 
1 1 1   -7    8    4 o  493.058   6.0790  2419.00   41.820  2633.10   94.614  2249.40   74.948  512.364   9.2331  473.753   7.9100 38.61032 12.15807 
1 1 1   -7    8    5 o  541.981   6.3710  2941.23   48.762  2809.80   93.665  3083.95  101.714  529.395   8.8464  554.567   9.1706 -25.17175 12.74201 
1 1 1   -7    8    6 o  529.707   6.4034  2809.38   67.839  2809.38   67.839  ?   ?   529.707   6.4034  ?   ?       ?      ? 
1 1 1   -7    8    7 o  216.125   2.3707  469.231   7.1622  491.836   13.403  443.289   15.381  221.745   3.0222  210.505   3.6535 11.24042 4.741467 
1 1 1   -7    8    8 o  233.218   2.4355  532.225   7.1236  503.006   10.939  586.773   20.423  224.260   2.4390  242.177   4.2165 -17.91650 4.871074 
1 1 1   -7    8    9 o  236.077   2.3218  556.565   7.7276  577.407   16.361  537.910   14.644  240.256   3.4050  231.898   3.1575 8.357758 4.643665 
1 1 1   -7    8   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    8   13 o  494.661   4.1713  2449.40   29.176  2509.82   58.939  2390.17   57.778  500.703   5.8857  488.619   5.9124 12.08389 8.342505 
1 1 1   -7    8   14 o  101.771   1.2795  103.119   1.8298  122.262   3.9322   86.458   3.4222  110.565   1.7782   92.977   1.8404 17.58868 2.559089 
1 1 1   -7    8   15 o   71.444   1.1396   45.253   1.0137   31.513   1.4776   75.276   3.2287   56.133   1.3162   86.754   1.8608 -30.62051 2.279247 
1 1 1   -7    8   16 o   84.466   1.1230   69.647   1.2984   83.525   3.1949   60.147   2.1873   91.383   1.7481   77.549   1.4102 13.83361 2.245999 
1 1 1   -7    8   17 o  399.020   3.4946  1592.86   19.646  1641.43   41.730  1549.65   37.122  404.726   5.1553  393.313   4.7191 11.41275 6.989126 
1 1 1   -7    8   18 o  217.186   2.9711   0.0000   0.0000  ?   ?   472.129   12.905  ?   ?   217.186   2.9711      ?      ? 
1 1 1   -7    8   19 o  101.073   1.3544   99.436   1.8842  125.808   4.5865   81.049   3.1979  112.136   2.0451   90.010   1.7764 22.12613 2.708867 
1 1 1   -7    8   20 o   63.774   1.0319   40.282   0.9210   45.899   2.0705   35.783   1.6589   67.738   1.5283   59.811   1.3868 7.927101 2.063720 
1 1 1   -7    8   21 f   71.674   1.1456   49.826   1.1290   68.392   2.7402   36.818   1.9200   82.682   1.6571   60.666   1.5824 22.01601 2.291282 
1 1 1   -7    8   22 o  225.149   3.0973  505.818   9.8159  558.397   21.218  460.554   18.266  235.968   4.4960  214.331   4.2612 21.63718 6.194503 
1 1 1   -7    8   23 o   57.708   1.1849   32.703   0.9491   43.042   2.1965   24.837   1.6712   65.591   1.6744   49.825   1.6770 15.76571 2.369810 
1 1 1   -7    8   24 o  307.641   2.7040  948.990   11.763  965.833   23.768  932.487   23.289  310.342   3.8293  304.940   3.8186 5.402130 5.407903 
1 1 1   -7    8   25 o  181.299   1.9152  326.793   4.8651  298.457   8.8320  361.547   10.832  172.630   2.5581  189.968   2.8510 -17.33748 3.830373 
1 1 1   -7    8   26 o   46.468   1.2651   21.294   0.8043   30.969   1.8616   13.935   1.4162   55.627   1.6733   37.310   1.8979 18.31749 2.530207 
1 1 1   -7    8   27 o   96.625   1.7330   93.604   2.3677   95.060   4.7186   92.138   4.7524   97.382   2.4227   95.868   2.4786 1.513458 3.465990 
1 1 1   -7    8   28 o  134.885   1.5909  182.771   3.0251  164.813   6.0180  200.921   6.0826  128.194   2.3472  141.575   2.1482 -13.38104 3.181847 
1 1 1   -7    8   29 o  125.751   1.5401  158.993   2.7210  164.158   5.1671  153.247   5.7477  127.942   2.0193  123.560   2.3259 4.382622 3.080154 
1 1 1   -7    8   30 o   77.790   1.2845   60.669   1.4128   61.483   2.8692   59.879   2.7832   78.302   1.8322   77.278   1.8008 1.024223 2.568988 
1 1 1   -7    8   31 o   66.008   1.3513   43.643   1.2583   41.647   2.3900   45.862   2.6573   64.424   1.8549   67.592   1.9657 -3.167221 2.702698 
1 1 1   -7    8   32 o   54.930   1.3464   30.692   1.0260   37.230   2.0398   24.075   2.0644   60.918   1.6742   48.942   2.1090 11.97624 2.692742 
1 1 1   -7    8   33 o   53.305   1.3341   28.612   0.9949   27.860   2.1535   29.258   1.8493   52.630   2.0459   53.981   1.7130 -1.350662 2.668292 
1 1 1   -7    8   34 o  104.720   1.4688  110.924   2.1622  122.140   4.2578   99.351   4.3930  110.172   1.9323   99.268   2.2127 10.90388 2.937656 
1 1 1   -7    8   35 o   33.185   1.6654   11.164   0.7787   9.9963   1.5483   12.346   1.5667   31.417   2.4641   34.953   2.2412 -3.536335 3.330878 
1 1 1   -7    8   36 o   91.971   1.5675   85.617   2.0142   84.968   3.6895   86.397   4.4360   91.691   2.0119   92.250   2.4043 -0.5594559 3.135040 
1 1 1   -7    8   37 o   58.033   1.4243   33.975   1.1595   32.575   2.1350   35.638   2.5375   56.774   1.8803   59.291   2.1398 -2.517189 2.848567 
1 1 1   -7    8   38 o   13.617   3.4691   1.7592   0.8669   1.2534   1.7572   2.2518   1.7111   12.588   4.8804   14.645   4.9315 -2.057001 6.938176 
1 1 1   -7    8   39 o   24.807   2.0229   6.3874   0.7058   6.7738   1.3670   5.9750   1.4592   25.640   2.6659   23.973   3.0434 1.666050 4.045855 
1 1 1   -7    8   40 o   58.875   1.4780   35.147   1.2205   38.726   2.7003   32.195   2.2272   61.531   2.1943   56.219   1.9808 5.311638 2.956079 
1 1 1   -7    8   41 o   42.619   1.7795   18.590   1.0586   16.054   1.8831   21.845   2.4177   39.419   2.3886   45.820   2.6382 -6.401115 3.558914 
1 1 1   -7    8   42 o   25.229   2.8613   7.1286   0.9821   9.1177   2.1228   5.4159   1.8278   28.865   3.6770   21.594   4.3850 7.271683 5.722665 
1 1 1   -7    8   43 o   15.333   3.6148   2.7200   0.8799   1.8678   1.4469   4.0427   2.2456   12.928   4.5247   17.739   5.6385 -4.811094 7.229531 
1 1 1   -7    8   44 o   20.732   4.2460   5.9378   1.3811   4.3407   2.9553   7.3390   2.5928   17.628   6.4364   23.835   5.5395 -6.207390 8.491930 
1 1 1   -7    9    1 o  273.850   2.4500  749.749   9.4805  772.448   19.559  728.398   18.398  277.868   3.5196  269.832   3.4092 8.035431 4.899983 
1 1 1   -7    9    2 o  230.941   2.1190  530.067   6.8620  488.669   12.515  580.316   15.191  221.027   2.8312  240.855   3.1536 -19.82790 4.237979 
1 1 1   -7    9    3 o  188.817   2.3614  342.391   5.4920  405.372   16.533  311.064   8.2237  201.281   4.1071  176.354   2.3316 24.92685 4.722755 
1 1 1   -7    9    4 o  287.965   3.2594  794.684   10.652  925.550   35.835  739.331   15.157  304.058   5.8928  271.872   2.7876 32.18582 6.518829 
1 1 1   -7    9    5 o  448.570   5.0669  2010.23   29.958  2038.74   76.729  1991.97   49.146  451.030   8.5060  446.110   5.5083 4.920685 10.13376 
1 1 1   -7    9    6 o  409.065   4.0582  1645.82   20.679  1576.17   31.685  1776.69   59.535  396.921   3.9913  421.209   7.0672 -24.28891 8.116381 
1 1 1   -7    9    7 o  167.039   2.0783  277.662   4.6002  272.314   7.5725  285.939   11.720  165.008   2.2946  169.070   3.4659 -4.062073 4.156652 
1 1 1   -7    9    8 o  575.112   6.9707  3311.77   80.179  3311.77   80.179  ?   ?   575.112   6.9707  ?   ?       ?      ? 
1 1 1   -7    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    9   11 o  286.047   2.6494  813.162   10.646  734.714   19.553  906.930   23.372  271.006   3.6075  301.089   3.8812 -30.08249 5.298873 
1 1 1   -7    9   12 o  460.772   4.6936  2131.86   29.942  2177.52   53.923  2074.85   67.326  466.407   5.7807  455.136   7.3962 11.27130 9.387242 
1 1 1   -7    9   13 f  338.531   3.0116  1146.02   14.409  1109.38   28.038  1184.74   29.642  332.972   4.2103  344.091   4.3073 -11.11850 6.023200 
1 1 1   -7    9   14 o  258.777   2.3345  668.608   8.5257  610.093   16.312  732.678   17.861  246.940   3.3029  270.614   3.3000 -23.67403 4.668951 
1 1 1   -7    9   15 o  131.501   1.4429  172.824   2.6793  158.509   5.1978  188.052   5.5296  125.885   2.0645  137.117   2.0164 -11.23127 2.885825 
1 1 1   -7    9   16 o  172.397   1.7956  296.930   4.3499  303.443   9.3696  291.287   8.1193  174.154   2.6900  170.639   2.3791 3.515091 3.591134 
1 1 1   -7    9   17 o  132.792   1.5884  176.457   2.9428  175.939   6.4973  176.886   5.3791  132.608   2.4498  132.975   2.0226 -0.3669281 3.176849 
1 1 1   -7    9   18 o   25.144   1.3596   6.3215   0.4827   6.8721   0.9923   5.7999   0.9400   26.210   1.8929   24.078   1.9520 2.131447 2.719132 
1 1 1   -7    9   19 o  200.173   1.9162  400.297   5.4153  429.828   11.333  373.272   10.371  207.229   2.7343  193.118   2.6852 14.11078 3.832312 
1 1 1   -7    9   20 o  165.509   1.7929  273.550   4.1842  260.137   7.9165  288.586   8.8750  161.220   2.4552  169.798   2.6134 -8.577820 3.585779 
1 1 1   -7    9   21 o  137.523   2.0964  189.250   5.7661  189.250   5.7661  ?   ?   137.523   2.0964  ?   ?       ?      ? 
1 1 1   -7    9   22 o  128.728   1.6847  164.370   3.0421  194.783   6.7215  139.226   5.5572  139.508   2.4090  117.948   2.3558 21.55969 3.369452 
1 1 1   -7    9   23 o  187.893   1.9712  352.464   5.2223  379.521   11.105  328.446   9.8580  194.674   2.8523  181.113   2.7215 13.56088 3.942357 
1 1 1   -7    9   24 o   61.583   1.1852   36.722   1.0003   26.066   1.6957   52.049   2.4392   51.041   1.6612   72.125   1.6909 -21.08372 2.370382 
1 1 1   -7    9   25 o  145.934   2.3640   0.0000   0.0000  ?   ?   213.252   6.8997  ?   ?   145.934   2.3640      ?      ? 
1 1 1   -7    9   26 o   94.302   1.3205   89.019   1.7609   88.384   3.4990   89.662   3.5451   93.964   1.8619   94.640   1.8729 -0.6762848 2.640925 
1 1 1   -7    9   27 o   39.626   1.3509   15.645   0.7505   19.056   1.6251   12.718   1.3947   43.620   1.8628   35.632   1.9570 7.987053 2.701857 
1 1 1   -7    9   28 o  119.281   1.5016  142.244   2.5177  136.793   4.6817  148.586   5.4467  116.831   2.0036  121.730   2.2372 -4.899345 3.003252 
1 1 1   -7    9   29 o   69.999   1.2546   48.936   1.2337   51.677   2.6849   46.605   2.2825   71.797   1.8698   68.200   1.6734 3.597389 2.509249 
1 1 1   -7    9   30 o   14.027   2.7898   1.9051   0.6563   0.3994   1.3425   3.3454   1.2841   10.197   4.1602   17.857   3.7181 -7.660034 5.579612 
1 1 1   -7    9   31 o   91.903   1.2990   84.619   1.6854   80.634   3.2256   88.980   3.5297   89.647   1.7991   94.159   1.8743 -4.512192 2.598029 
1 1 1   -7    9   32 o   33.542   1.6873   11.644   0.7667   13.932   1.4254   8.9825   1.6589   37.246   1.9135   29.838   2.7798 7.408113 3.374692 
1 1 1   -7    9   33 o   58.890   1.3663   34.965   1.1299   36.501   2.1504   33.264   2.3808   60.281   1.7837   57.500   2.0703 2.780487 2.732650 
1 1 1   -7    9   34 o   51.465   1.5591   26.758   1.1292   23.175   2.2118   30.496   2.3071   47.918   2.3079   55.012   2.0969 -7.093925 3.118260 
1 1 1   -7    9   35 o   28.091   1.7497   8.0329   0.6699   8.2391   1.1704   7.7568   1.5667   28.573   2.0481   27.609   2.8374 0.9641457 3.499357 
1 1 1   -7    9   36 o   31.538   1.8561   9.9900   0.8168   12.494   1.8555   8.0210   1.4592   35.012   2.6497   28.064   2.5998 6.948978 3.712172 
1 1 1   -7    9   37 o   27.618   2.0190   7.7870   0.7833   8.3159   1.7080   7.3390   1.4469   28.445   3.0024   26.791   2.7003 1.653664 4.038068 
1 1 1   -7    9   38 o   47.188   1.5976   22.433   1.0223   21.237   1.7265   24.170   2.5068   45.791   1.8851   48.585   2.5798 -2.793480 3.195153 
1 1 1   -7    9   39 o   50.639   1.6444   26.267   1.1701   25.885   2.4883   26.607   2.2088   50.212   2.4778   51.066   2.1627 -0.8535118 3.288863 
1 1 1   -7    9   40 o   13.829   3.3891   1.9951   0.8199   2.4361   1.5821   1.5206   1.7019   14.809   4.7353   12.849   4.8500 1.959968 6.778299 
1 1 1   -7    9   41 o   25.510   3.0202   7.8506   0.9645   10.700   1.7572   4.3837   2.1381   32.006   2.7451   19.014   5.3805 12.99131 6.040313 
1 1 1   -7    9   42 o   56.830   1.4804   33.727   1.1503   36.612   2.0736   30.133   2.5835   59.867   1.7318   53.792   2.4014 6.074924 2.960741 
1 1 1   -7    9   43 o   11.268   3.3070   0.8085   0.8710   0.2765   1.6742   1.3855   1.8155   10.228   4.4327   12.307   4.9087 -2.078816 6.613923 
1 1 1   -7    9   44 o   34.732   2.9515   13.886   1.4437   15.729   2.9891   12.165   2.7924   37.118   4.0264   32.345   4.3166 4.772709 5.902989 
1 1 1   -7   10    1 o  232.301   2.0287  536.424   6.6216  487.240   12.180  595.009   14.509  220.708   2.7594  243.893   2.9745 -23.18515 4.057311 
1 1 1   -7   10    2 o  327.411   2.9008  1065.05   13.321  1178.28   29.497  971.802   24.290  343.160   4.2979  311.662   3.8969 31.49799 5.801523 
1 1 1   -7   10    3 o  512.643   6.4779  2634.67   46.962  2664.00   94.704  2605.82   93.155  515.470   9.1861  509.816   9.1362 5.653381 12.95587 
1 1 1   -7   10    4 o  743.903   12.164   0.0000   0.0000  ?   ?   5558.13  180.971  ?   ?   743.903   12.164      ?      ? 
1 1 1   -7   10    5 o  482.370   5.8623  2309.04   39.536  2078.28   71.006  2598.95   89.205  455.491   7.7945  509.248   8.7585 -53.75717 11.72452 
1 1 1   -7   10    6 o  216.081   2.2359  472.723   6.5110  500.742   11.283  434.497   15.394  223.753   2.5214  208.408   3.6932 15.34581 4.471815 
1 1 1   -7   10    7 o  515.785   6.2258  2663.05   64.223  2663.05   64.223  ?   ?   515.785   6.2258  ?   ?       ?      ? 
1 1 1   -7   10    8 o   35.572   1.0013   12.440   0.4707   20.675   1.1336   6.5925   0.8049   45.468   1.2465   25.675   1.5674 19.79329 2.002657 
1 1 1   -7   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   10   12 o  641.639   7.3977  4105.14   66.641  4524.31  146.657  3756.04  122.143  671.371   10.922  611.907   9.9805 59.46411 14.79544 
1 1 1   -7   10   13 o  157.046   1.6771  245.135   3.7037  278.185   8.0671  217.083   6.8475  166.770   2.4186  147.322   2.3240 19.44798 3.354196 
1 1 1   -7   10   14 o   97.497   1.2421   95.076   1.7117   90.504   3.3853   99.751   3.4621   95.126   1.7794   99.868   1.7334 -4.741722 2.484106 
1 1 1   -7   10   15 o  146.016   1.5459  212.821   3.1785  221.488   6.7953  205.203   5.9720  148.802   2.2833  143.231   2.0847 5.570999 3.091875 
1 1 1   -7   10   16 o  357.388   3.2838  1277.67   16.578  1217.54   31.967  1342.44   34.437  348.672   4.5841  366.104   4.7032 -17.43286 6.567668 
1 1 1   -7   10   17 o  356.198   3.2553  1270.86   16.323  1279.20   34.634  1263.43   30.874  357.264   4.8471  355.132   4.3468 2.132050 6.510655 
1 1 1   -7   10   18 f  221.541   2.1909  491.851   6.8511  474.565   14.011  508.391   13.406  217.718   3.2178  225.363   2.9744 -7.644714 4.381880 
1 1 1   -7   10   19 o   66.481   0.9946   44.262   0.9331   48.092   1.8801   40.489   1.8524   69.340   1.3557   63.622   1.4558 5.718040 1.989265 
1 1 1   -7   10   20 o  176.295   1.8527  310.036   4.6012  333.060   9.8611  289.895   8.6262  182.404   2.7031  170.185   2.5343 12.21910 3.705353 
1 1 1   -7   10   21 o  174.538   2.2825  299.664   5.3089  278.636   8.6784  332.796   13.673  166.840   2.6008  182.236   3.7516 -15.39586 4.564935 
1 1 1   -7   10   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   10   23 o  363.685   3.2764  1327.91   16.849  1336.44   33.485  1319.28   33.915  364.873   4.5886  362.496   4.6780 2.376953 6.552719 
1 1 1   -7   10   24 o  230.503   2.2996  531.859   7.4849  514.050   14.386  551.175   15.603  226.496   3.1758  234.510   3.3267 -8.013138 4.599175 
1 1 1   -7   10   25 o  136.898   1.5660  187.284   3.0265  199.901   6.3437  175.774   5.7876  141.296   2.2448  132.500   2.1840 8.796631 3.131955 
1 1 1   -7   10   26 o  125.210   1.6028  156.922   2.8285  154.752   5.3760  159.332   5.9689  124.306   2.1624  126.114   2.3665 -1.807579 3.205641 
1 1 1   -7   10   27 o   13.995   2.8064   1.9518   0.6391   0.6820   1.3947   3.0259   1.1796   10.965   4.3245   17.024   3.5780 -6.059375 5.612805 
1 1 1   -7   10   28 o   30.800   1.4300   9.3912   0.6106   12.626   1.3824   6.8321   1.0936   35.494   1.9474   26.105   2.0946 9.388851 2.860025 
1 1 1   -7   10   29 o   89.022   1.2659   79.411   1.5931   76.468   3.1334   82.455   3.2410   87.344   1.7937   90.700   1.7866 -3.355843 2.531703 
1 1 1   -7   10   30 o   78.277   1.2643   61.442   1.3985   61.609   2.8662   61.283   2.7310   78.375   1.8285   78.178   1.7467 0.1973038 2.528674 
1 1 1   -7   10   31 o   33.055   1.8519   11.010   0.8634   11.084   1.6620   10.930   1.7971   33.181   2.5044   32.930   2.7287 0.2513008 3.703765 
1 1 1   -7   10   32 o   69.243   1.2224   48.426   1.1861   54.467   2.3286   42.154   2.4177   73.693   1.5799   64.793   1.8657 8.899864 2.444773 
1 1 1   -7   10   33 o   44.659   1.4004   20.133   0.8741   20.973   1.6312   19.163   1.8831   45.690   1.7851   43.629   2.1581 2.061726 2.800741 
1 1 1   -7   10   34 o   31.999   1.7852   10.359   0.8038   8.8627   1.5514   11.969   1.6681   29.586   2.6218   34.412   2.4237 -4.826235 3.570425 
1 1 1   -7   10   35 o   40.937   1.6521   16.830   0.9051   16.263   1.5053   17.685   2.2702   40.168   1.8737   41.706   2.7217 -1.537643 3.304291 
1 1 1   -7   10   36 o   43.736   1.4827   19.875   0.8818   24.124   1.6681   15.108   1.8708   48.919   1.7050   38.554   2.4263 10.36488 2.965436 
1 1 1   -7   10   37 o   74.840   1.4800   56.787   1.5647   60.909   3.1857   52.808   3.0751   77.528   2.0545   72.152   2.1310 5.375519 2.960072 
1 1 1   -7   10   38 o   41.110   1.7776   17.282   1.0110   17.188   1.8033   17.403   2.3009   41.094   2.1941   41.125   2.7974 -0.3169632E-01 3.555239 
1 1 1   -7   10   39 o   36.746   1.9422   13.810   0.9999   11.664   1.8125   16.451   2.2303   33.617   2.6958   39.875   2.7966 -6.258247 3.884335 
1 1 1   -7   10   40 o   46.214   1.6474   22.488   1.0342   27.574   1.9692   16.862   2.1780   52.066   1.8910   40.363   2.6980 11.70215 3.294760 
1 1 1   -7   10   41 o   21.278   3.5058   5.3489   1.0358   5.7385   2.1381   4.9828   2.0091   22.043   4.9687   20.513   4.9472 1.529276 7.011572 
1 1 1   -7   10   42 o   33.626   2.0215   11.953   0.9599   12.801   2.0029   11.173   1.8432   34.755   2.8816   32.498   2.8359 2.256485 4.042957 
1 1 1   -7   10   43 o   12.175   3.1842   1.4529   0.7639   0.6175   1.6220   2.1965   1.4438   10.633   4.4761   13.716   4.5300 -3.083065 6.368391 
1 1 1   -7   10   44 o   54.803   2.2068   32.672   1.7103   32.812   3.4222   32.532   3.4191   54.928   3.1152   54.677   3.1266 0.2507286 4.413634 
1 1 1   -7   11    1 o  112.423   1.2309  119.062   1.8442  170.219   4.9920   89.091   2.9245  130.461   1.9132   94.385   1.5493 36.07643 2.461830 
1 1 1   -7   11    2 o  245.204   2.1395  593.326   7.3191  513.546   12.995  696.210   16.758  226.589   2.8674  263.819   3.1760 -37.23082 4.278912 
1 1 1   -7   11    3 o  202.743   2.1774  402.113   5.4188  441.219   16.039  382.160   8.1838  210.009   3.8186  195.477   2.0933 14.53175 4.354744 
1 1 1   -7   11    4 o  125.645   1.7760  152.440   2.8043  177.924   8.1469  139.063   4.2762  133.371   3.0542  117.920   1.8132 15.45127 3.551907 
1 1 1   -7   11    5 o  525.628   6.4509  2736.68   47.102  3071.50  109.102  2482.31   82.886  553.491   9.8558  497.766   8.3258 55.72552 12.90175 
1 1 1   -7   11    6 o  519.524   6.0991  2701.70   63.372  2701.70   63.372  ?   ?   519.524   6.0991  ?   ?       ?      ? 
1 1 1   -7   11    7 o  360.154   3.6578  1300.59   18.201  1318.96   32.526  1277.26   41.325  363.079   4.4792  357.229   5.7840 5.849701 7.315644 
1 1 1   -7   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   11   10 o  144.507   2.1036  208.565   4.2833  215.037   9.0931  202.801   8.0978  146.621   3.1009  142.392   2.8435 4.229431 4.207243 
1 1 1   -7   11   11 o  186.989   2.2372  353.334   5.8190  393.019   11.028  309.006   12.319  198.224   2.7818  175.753   3.5045 22.47072 4.474408 
1 1 1   -7   11   12 o  168.830   1.7005  285.289   4.0535  291.818   7.9196  278.443   8.3036  170.811   2.3182  166.848   2.4884 3.962814 3.400913 
1 1 1   -7   11   13 o   73.015   1.0245   52.581   1.0443   44.664   1.8586   62.736   2.3839   66.828   1.3906   79.202   1.5049 -12.37423 2.049006 
1 1 1   -7   11   14 o  244.375   3.2910  597.540   16.085  597.540   16.085  ?   ?   244.375   3.2910  ?   ?       ?      ? 
1 1 1   -7   11   15 f   45.537   0.9968   20.237   0.6229   24.518   1.5237   17.277   1.0537   49.512   1.5387   41.563   1.2676 7.948158 1.993609 
1 1 1   -7   11   16 o  293.241   2.7160  858.075   11.138  893.294   24.680  829.108   20.300  298.680   4.1316  287.802   3.5267 10.87823 5.432088 
1 1 1   -7   11   17 o  149.443   1.5862  222.762   3.3364  235.588   7.1793  211.627   6.2331  153.446   2.3393  145.440   2.1428 8.006058 3.172432 
1 1 1   -7   11   18 o   33.749   1.2846   11.491   0.5952   15.667   1.2687   7.7998   1.1213   39.576   1.6029   27.922   2.0079 11.65431 2.569247 
1 1 1   -7   11   19 o  271.799   2.4683  739.479   9.4820  775.443   19.446  705.254   18.506  278.244   3.4944  265.353   3.4870 12.89032 4.936575 
1 1 1   -7   11   20 o  138.019   1.5247  190.654   2.9724  191.776   5.7938  189.472   6.1041  138.438   2.0926  137.599   2.2181 0.8396149 3.049358 
1 1 1   -7   11   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   11   22 o   66.981   1.4438   44.177   1.3443   38.136   2.3562   52.202   3.1304   61.736   1.9083   72.225   2.1671 -10.48809 2.887546 
1 1 1   -7   11   23 o   84.904   1.1627   71.192   1.3762   82.363   3.1580   62.564   2.4392   90.729   1.7404   79.080   1.5422 11.64852 2.325359 
1 1 1   -7   11   24 o   88.066   1.1710   77.587   1.4571   82.753   2.9706   72.613   2.8600   90.943   1.6332   85.188   1.6787 5.755524 2.342080 
1 1 1   -7   11   25 o  115.197   1.4170  130.981   2.2776  111.977   4.0427  155.501   5.2163  105.768   1.9111  124.627   2.0927 -18.85950 2.834089 
1 1 1   -7   11   26 o   61.438   1.7745   37.360   1.4515   35.546   2.3839   40.185   3.7110   59.579   2.0006   63.297   2.9314 -3.717705 3.549025 
1 1 1   -7   11   27 o  137.589   1.5770  188.826   3.0543  214.972   6.5741  166.137   5.7047  146.439   2.2446  128.740   2.2156 17.69943 3.153934 
1 1 1   -7   11   28 o   54.960   1.0376   29.951   0.7984   26.508   1.4408   34.231   1.7910   51.455   1.4000   58.465   1.5317 -7.010044 2.075110 
1 1 1   -7   11   29 o   62.864   1.1599   39.634   1.0290   36.145   2.0337   43.208   2.0828   60.056   1.6931   65.671   1.5858 -5.614330 2.319793 
1 1 1   -7   11   30 o   38.874   1.4860   15.135   0.8070   19.022   1.7357   11.757   1.5084   43.535   1.9934   34.212   2.2044 9.323101 2.972074 
1 1 1   -7   11   31 o   12.505   3.2759   1.1381   0.8022   1.9077   1.5452   0.3072   1.6681   14.015   4.6864   10.995   4.5787 3.020306 6.551805 
1 1 1   -7   11   32 o   53.040   1.2856   28.401   0.9513   30.038   1.7756   26.511   2.0490   54.718   1.6225   51.363   1.9947 3.355000 2.571227 
1 1 1   -7   11   33 o   70.239   1.4042   49.516   1.3841   48.126   2.5620   51.149   3.0106   69.196   1.8513   71.282   2.1117 -2.085533 2.808319 
1 1 1   -7   11   34 o   37.737   1.7371   14.066   0.9075   11.216   1.5667   17.990   2.1565   33.318   2.3512   42.156   2.5578 -8.838547 3.474225 
1 1 1   -7   11   35 o   42.246   1.5024   18.043   0.8918   15.133   1.7172   21.188   1.8555   38.680   2.2198   45.812   2.0251 -7.132278 3.004744 
1 1 1   -7   11   36 o   49.776   1.4171   24.917   0.9894   30.192   2.1443   20.398   1.8371   54.652   1.9617   44.901   2.0457 9.751163 2.834294 
1 1 1   -7   11   37 o   49.164   1.3107   24.495   0.9083   22.794   1.8463   26.143   1.7879   47.453   1.9454   50.876   1.7571 -3.422909 2.621452 
1 1 1   -7   11   38 o   36.763   1.7449   13.829   0.9066   13.781   1.7756   13.879   1.8524   36.714   2.4182   36.812   2.5161 -0.9744644E-01 3.489710 
1 1 1   -7   11   39 o   52.686   1.5424   28.366   1.1479   30.324   2.3286   26.462   2.2641   54.502   2.1362   50.869   2.2254 3.632557 3.084758 
1 1 1   -7   11   40 o   12.013   3.4470   0.9203   0.8925   1.6712   2.1074   0.3686   1.5483   13.681   5.3363   10.345   4.3648 3.336092 6.894020 
1 1 1   -7   11   41 o   49.574   1.5635   25.359   1.0900   26.361   2.0890   24.266   2.2794   50.694   2.0604   48.453   2.3522 2.240479 3.126963 
1 1 1   -7   11   42 o   51.828   1.7732   28.287   1.2691   30.394   2.3286   25.762   2.7894   54.262   2.1457   49.394   2.8236 4.868080 3.546355 
1 1 1   -7   11   43 o   9.4660   3.0132  -0.3814   0.8400  -0.9800   1.5391   0.3379   1.8493   8.2404   3.8378   10.692   4.6464 -2.451195 6.026448 
1 1 1   -7   12    1 o  495.666   6.1212  2463.03   42.851  2503.86   83.733  2420.24   87.764  499.908   8.3749  491.425   8.9295 8.483612 12.24236 
1 1 1   -7   12    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   12    3 o  341.940   3.4174  1191.66   14.921  1085.95   39.033  1257.08   24.155  329.382   5.9252  354.498   3.4069 -25.11581 6.834816 
1 1 1   -7   12    4 o  284.746   3.1726  828.365   10.939  757.662   31.159  866.614   16.856  275.140   5.6624  294.351   2.8633 -19.21112 6.345192 
1 1 1   -7   12    5 o  233.159   2.6799  538.142   8.4073  575.182   20.979  513.371   14.030  239.769   4.3748  226.548   3.0964 13.22101 5.359703 
1 1 1   -7   12    6 o   47.158   0.8022   22.142   0.5175   21.593   0.8940   22.896   1.2288   46.468   0.9619   47.848   1.2841 -1.380520 1.604389 
1 1 1   -7   12    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   12    9 o  610.470   6.9092  3731.77   84.357  3731.77   84.357  ?   ?   610.470   6.9092  ?   ?       ?      ? 
1 1 1   -7   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   12   11 o  373.438   3.2654  1395.71   17.242  1429.56   34.499  1361.89   34.468  377.969   4.5637  368.908   4.6716 9.060547 6.530775 
1 1 1   -7   12   12 o  345.151   3.0188  1192.39   14.730  1172.64   29.725  1211.80   29.199  342.312   4.3417  347.990   4.1954 -5.677032 6.037581 
1 1 1   -7   12   13 o  224.074   2.1051  502.559   6.6654  478.470   13.308  526.731   13.354  218.690   3.0426  229.458   2.9099 -10.76865 4.210124 
1 1 1   -7   12   14 f  275.313   2.5254  753.340   9.7333  697.168   17.639  822.494   21.716  263.954   3.3414  286.672   3.7876 -22.71808 5.050817 
1 1 1   -7   12   15 o  339.601   4.3773  1154.81   29.731  1154.81   29.731  ?   ?   339.601   4.3773  ?   ?       ?      ? 
1 1 1   -7   12   16 o  196.889   2.0704  387.635   5.7414  393.898   12.174  382.046   10.866  198.386   3.0683  195.393   2.7805 2.992783 4.140739 
1 1 1   -7   12   17 o  331.058   3.0537  1091.67   14.192  1005.47   26.020  1195.10   31.221  316.799   4.1067  345.316   4.5206 -28.51749 6.107417 
1 1 1   -7   12   18 o  281.873   3.5834   0.0000   0.0000  ?   ?   795.767   20.201  ?   ?   281.873   3.5834      ?      ? 
1 1 1   -7   12   19 o   66.738   0.9914   44.429   0.9328   49.862   1.9692   39.540   1.7725   70.603   1.3945   62.872   1.4096 7.731300 1.982870 
1 1 1   -7   12   20 o  193.620   1.9763  375.316   5.4080  395.864   10.970  355.338   10.666  198.849   2.7584  188.390   2.8308 10.45889 3.952507 
1 1 1   -7   12   21 o  235.780   3.2657  556.757   15.400  556.757   15.400  ?   ?   235.780   3.2657  ?   ?       ?      ? 
1 1 1   -7   12   22 o  188.324   2.6565  355.083   10.005  355.083   10.005  ?   ?   188.324   2.6565  ?   ?       ?      ? 
1 1 1   -7   12   23 o   35.182   1.5185   12.040   0.7337   8.4941   1.2564   17.016   1.7633   29.132   2.1565   41.232   2.1383 -12.10053 3.036906 
1 1 1   -7   12   24 o  214.963   2.2073  461.837   6.6848  438.245   12.564  488.660   14.285  209.130   3.0040  220.796   3.2348 -11.66577 4.414528 
1 1 1   -7   12   25 o   20.423   2.4475   4.3151   0.6705   6.2085   1.4377   2.6604   1.2564   24.887   2.8884   15.959   3.9521 8.928008 4.895078 
1 1 1   -7   12   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   12   27 o   59.091   1.0716   34.948   0.8952   36.093   1.8217   33.841   1.7603   60.042   1.5170   58.139   1.5138 1.902977 2.143132 
1 1 1   -7   12   28 o   72.190   1.1746   51.963   1.1939   59.041   2.5651   45.800   2.2333   76.766   1.6707   67.614   1.6515 9.151932 2.349241 
1 1 1   -7   12   29 o   88.883   1.2389   79.072   1.5533   88.179   3.2410   70.690   2.9829   93.793   1.7277   83.973   1.7761 9.820343 2.477818 
1 1 1   -7   12   30 o   60.250   1.1556   36.305   0.9707   37.294   2.1688   35.503   1.7572   60.977   1.7784   59.523   1.4761 1.454472 2.311146 
1 1 1   -7   12   31 o   59.887   1.1020   35.432   0.9206   28.588   1.6404   44.185   2.0982   53.396   1.5361   66.377   1.5805 -12.98106 2.203997 
1 1 1   -7   12   32 o   47.632   1.4094   22.878   0.9447   21.206   1.9415   24.462   1.8401   45.916   2.1142   49.347   1.8645 -3.431396 2.818873 
1 1 1   -7   12   33 o   21.245   2.7430   4.6925   0.8002   4.6725   1.4961   4.7155   1.7203   21.415   3.4930   21.076   4.2303 0.3391705 5.486053 
1 1 1   -7   12   34 o   31.432   1.8062   9.9771   0.7910   9.7290   1.4285   10.285   1.7725   31.033   2.3016   31.832   2.7842 -0.7996597 3.612339 
1 1 1   -7   12   35 o   28.602   2.0778   8.7482   0.7787   12.309   1.5452   5.1302   1.5698   34.881   2.2150   22.323   3.5161 12.55831 4.155629 
1 1 1   -7   12   36 o   21.914   2.5206   5.0886   0.7515   5.8522   1.4715   4.2916   1.5360   23.872   3.0820   19.957   3.9894 3.915266 5.041216 
1 1 1   -7   12   37 f   12.877   2.7102   0.7790   0.7175  -1.7971   1.3025   3.9383   1.5974   6.8283   3.2809   18.925   4.3147 -12.09679 5.420426 
1 1 1   -7   12   38 o   13.916   3.6936   1.7350   1.0069   2.3654   1.9384   1.0537   2.0951   15.012   5.2388   12.821   5.2084 2.190536 7.387280 
1 1 1   -7   12   39 o   23.320   2.8902   5.8819   0.9042   5.4804   1.5667   6.4297   2.1381   22.781   3.4387   23.860   4.6464 -1.078585 5.780435 
1 1 1   -7   12   40 o   16.719   3.1297   3.2482   0.7942   4.2885   1.4008   1.8862   1.8340   19.755   3.6827   13.684   5.0614 6.070312 6.259373 
1 1 1   -7   12   41 o   9.9868   3.1078  -0.4281   0.9035  -1.9169   2.0398   0.7557   1.6220   8.9164   4.2322   11.057   4.5523 -2.140968 6.215657 
1 1 1   -7   12   42 f   10.118   3.1546  -0.4225   0.9362   0.8602   1.7111  -1.9722   2.0675   11.346   4.6741   8.8898   4.2379 2.456115 6.309263 
1 1 1   -7   12   43 o   23.289   2.8406   6.2128   0.8970   6.6079   1.6742   5.7569   1.9323   24.597   3.4033   21.982   4.5491 2.615129 5.681288 
1 1 1   -7   13    1 o  461.439   5.7979  2128.31   37.680  2222.37   80.489  2045.53   70.846  470.967   8.5451  451.910   7.8386 19.05737 11.59577 
1 1 1   -7   13    2 o  254.655   2.6179  637.092   8.0595  685.424   24.256  613.042   12.070  261.732   4.6338  247.577   2.4376 14.15472 5.235870 
1 1 1   -7   13    3 o  185.698   2.3677  348.054   5.8278  329.797   14.432  360.419   9.7751  181.566   3.9744  189.831   2.5747 -8.264969 4.735484 
1 1 1   -7   13    4 o  234.827   2.5467  539.945   7.1505  587.354   21.940  517.023   10.608  242.288   4.5277  227.365   2.3327 14.92303 5.093306 
1 1 1   -7   13    5 o  727.071   12.004   0.0000   0.0000  ?   ?   5306.75  174.551  ?   ?   727.071   12.004      ?      ? 
1 1 1   -7   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   13    8 o  135.712   1.5647  184.919   2.9364  190.283   5.2869  178.219   6.6048  137.936   1.9164  133.487   2.4739 4.448715 3.129399 
1 1 1   -7   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   13   10 o  131.186   2.1426  172.583   3.9202  167.492   8.5832  176.864   7.2161  129.396   3.3166  132.975   2.7133 -3.578690 4.285106 
1 1 1   -7   13   11 o  224.814   2.0970  503.823   6.6304  477.533   12.328  534.417   14.346  218.494   2.8211  231.134   3.1034 -12.64056 4.194047 
1 1 1   -7   13   12 o  166.919   1.6702  278.320   3.9379  293.492   8.1899  264.269   7.5848  171.294   2.3906  162.544   2.3331 8.750717 3.340447 
1 1 1   -7   13   13 o   79.466   1.0289   62.903   1.1493   74.201   2.4607   53.001   2.1565   86.135   1.4284   72.798   1.4812 13.33767 2.057714 
1 1 1   -7   13   14 o  291.512   2.6658  850.389   10.987  839.165   21.593  862.015   22.367  289.557   3.7286  293.466   3.8109 -3.909943 5.331554 
1 1 1   -7   13   15 o  195.352   1.9556  379.222   5.3415  412.139   11.975  352.715   9.6430  202.944   2.9502  187.759   2.5679 15.18484 3.911275 
1 1 1   -7   13   16 o  103.813   1.3070  107.589   1.9081  111.351   4.1073  104.325   3.5635  105.503   1.9465  102.124   1.7447 3.378769 2.613983 
1 1 1   -7   13   17 o  288.866   3.7540  835.777   21.688  835.777   21.688  ?   ?   288.866   3.7540  ?   ?       ?      ? 
1 1 1   -7   13   18 o  266.762   2.4833  709.168   9.3191  650.950   17.277  777.344   20.232  254.950   3.3883  278.574   3.6314 -23.62389 4.966642 
1 1 1   -7   13   19 o  335.499   2.9588  1121.83   13.946  1232.54   30.560  1028.92   25.651  350.598   4.3583  320.399   4.0030 30.19821 5.917673 
1 1 1   -7   13   20 o   86.360   1.5043   75.796   1.7965   88.292   3.4376   62.116   3.7632   93.941   1.8297   78.780   2.3884 15.16047 3.008683 
1 1 1   -7   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   13   22 o   25.763   1.5755   6.6801   0.5682   5.4712   1.1182   7.9288   1.1551   23.379   2.3915   28.148   2.0518 -4.768885 3.151080 
1 1 1   -7   13   23 o  121.755   2.0778  148.368   5.0596  148.368   5.0596  ?   ?   121.755   2.0778  ?   ?       ?      ? 
1 1 1   -7   13   24 o  162.361   1.7600  263.727   4.0369  281.042   8.3466  247.508   7.8182  167.517   2.4913  157.206   2.4866 10.31099 3.519907 
1 1 1   -7   13   25 o   56.112   1.2247   31.504   0.9634   31.387   1.7879   31.642   2.0890   56.002   1.5963   56.222   1.8578 -0.2193527 2.449386 
1 1 1   -7   13   26 o   92.720   1.2058   85.051   1.5561   76.376   2.7494   96.362   3.5850   87.346   1.5739   98.093   1.8274 -10.74689 2.411696 
1 1 1   -7   13   27 o   83.048   1.2237   69.065   1.4365   65.725   2.8262   72.518   2.9215   81.005   1.7445   85.090   1.7167 -4.084915 2.447498 
1 1 1   -7   13   28 f   42.668   1.2003   18.488   0.7079   23.390   1.4377   13.732   1.3947   48.326   1.4875   37.010   1.8842 11.31553 2.400594 
1 1 1   -7   13   29 o   93.336   1.3355   87.224   1.7596   92.006   3.6895   82.864   3.3638   95.771   1.9262   90.900   1.8503 4.871796 2.670920 
1 1 1   -7   13   30 o   73.692   1.2349   54.420   1.2859   51.901   2.4945   57.099   2.6542   71.935   1.7338   75.448   1.7590 -3.512863 2.469839 
1 1 1   -7   13   31 o  101.176   1.4750  102.866   2.1101  101.867   4.1687  103.889   4.2731  100.683   2.0702  101.670   2.1015 -0.9864807 2.949918 
1 1 1   -7   13   32 o   61.228   1.1998   37.582   1.0357   42.304   2.1627   33.242   1.9876   64.919   1.6657   57.538   1.7272 7.380131 2.399517 
1 1 1   -7   13   33 o  107.406   1.4895  116.196   2.2509  134.584   4.6787   99.149   4.3377  115.624   2.0232   99.187   2.1866 16.43765 2.979036 
1 1 1   -7   13   34 o   11.031   3.0728   0.5740   0.7453  -0.4209   1.6804   1.3670   1.3394   9.8327   4.3452   12.229   4.3460 -2.396604 6.145626 
1 1 1   -7   13   35 o   83.694   1.3875   70.666   1.6388   72.330   3.4283   69.141   3.1396   84.611   2.0259   82.777   1.8964 1.833649 2.775034 
1 1 1   -7   13   36 o   27.351   2.0706   7.6863   0.7942   9.1085   1.6374   6.3467   1.5421   29.855   2.7422   24.847   3.1033 5.008362 4.141222 
1 1 1   -7   13   37 o   47.905   1.5957   23.543   1.0620   21.289   2.2886   25.495   1.9814   45.652   2.5066   50.158   1.9752 -4.506618 3.191322 
1 1 1   -7   13   38 o   42.612   1.3700   18.434   0.8253   18.997   1.6804   17.891   1.6220   43.249   1.9427   41.975   1.9321 1.274231 2.739923 
1 1 1   -7   13   39 o   22.008   3.2592   5.4899   0.9840   6.6877   2.0644   4.3991   1.8801   24.471   4.3759   19.544   4.8312 4.927786 6.518339 
1 1 1   -7   13   40 o   34.867   1.7944   12.574   0.8836   13.569   1.8340   11.649   1.7050   36.199   2.5332   33.536   2.5420 2.662651 3.588722 
1 1 1   -7   13   41 o   43.051   1.5776   19.056   0.9552   17.953   1.7756   20.340   2.0675   41.770   2.1255   44.333   2.3317 -2.563259 3.155107 
1 1 1   -7   13   42 o   30.522   2.4068   9.9657   1.0274   8.8443   1.8463   11.373   2.3163   28.729   3.2133   32.315   3.5839 -3.586107 4.813514 
1 1 1   -7   13   43 o   49.764   2.0875   26.749   1.3788   27.958   2.3439   25.021   3.3485   51.818   2.2617   47.710   3.5092 4.108368 4.174900 
1 1 1   -7   14    1 o  451.513   5.5592  2042.39   35.427  2053.00   68.478  2031.02   73.399  452.756   7.5623  450.270   8.1506 2.485870 11.11850 
1 1 1   -7   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   14    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   14    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   14    7 o  227.235   2.3937  515.298   7.1111  511.165   11.554  521.914   18.493  226.069   2.5554  228.401   4.0484 -2.332718 4.787468 
1 1 1   -7   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   14    9 o  233.548   2.3272  545.860   7.1400  546.687   11.704  544.567   18.309  233.791   2.5032  233.305   3.9239 0.4863434 4.654302 
1 1 1   -7   14   10 o  354.899   5.7541   0.0000   0.0000  ?   ?   1260.98   40.842  ?   ?   354.899   5.7541      ?      ? 
1 1 1   -7   14   11 o  496.556   4.7463  2450.43   29.947  2396.00   47.011  2545.95   82.502  489.251   4.8044  503.862   8.1869 -14.61066 9.492502 
1 1 1   -7   14   12 o  387.739   3.3323  1502.15   18.217  1571.84   38.612  1439.89   34.489  396.221   4.8725  379.257   4.5470 16.96417 6.664557 
1 1 1   -7   14   13 o  404.709   3.4791  1640.24   19.909  1641.29   40.271  1639.22   39.374  404.830   4.9738  404.589   4.8659 0.2415466 6.958137 
1 1 1   -7   14   14 o  183.440   1.8925  332.447   4.8278  378.003   11.164  297.735   8.5064  194.367   2.8718  172.513   2.4654 21.85370 3.784904 
1 1 1   -7   14   15 o  146.282   1.7047  213.834   3.5166  220.056   7.4127  208.217   6.6908  148.302   2.4992  144.263   2.3190 4.039078 3.409342 
1 1 1   -7   14   16 o   57.316   1.1529   32.266   0.9133   37.912   2.1719   28.170   1.5759   61.562   1.7640   53.069   1.4848 8.492657 2.305709 
1 1 1   -7   14   17 o  122.662   1.4187  149.725   2.4489  171.242   5.2869  131.159   4.5619  130.828   2.0206  114.497   1.9921 16.33019 2.837487 
1 1 1   -7   14   18 o  134.834   1.5038  181.828   2.8655  192.160   5.8614  171.946   5.6064  138.580   2.1148  131.088   2.1384 7.492142 3.007523 
1 1 1   -7   14   19 o   76.820   1.1027   58.789   1.1923   63.627   2.5743   54.614   2.2211   79.751   1.6140   73.889   1.5030 5.862350 2.205414 
1 1 1   -7   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   14   21 o  311.044   3.5076  939.209   14.321  1120.28   38.750  833.058   22.717  333.815   5.8041  288.273   3.9403 45.54227 7.015240 
1 1 1   -7   14   22 o   84.283   1.6129   71.071   2.7187   71.071   2.7187  ?   ?    84.283   1.6129  ?   ?       ?      ? 
1 1 1   -7   14   23 o   66.073   1.7249   43.684   2.2794   43.684   2.2794  ?   ?    66.073   1.7249  ?   ?       ?      ? 
1 1 1   -7   14   24 o  220.711   2.1685  488.481   6.7653  470.934   13.523  506.047   13.538  216.734   3.1197  224.688   3.0127 -7.953857 4.336912 
1 1 1   -7   14   25 o   34.879   2.0959   11.630   0.9828   9.0993   1.5852   15.759   2.5866   30.131   2.6305   39.628   3.2636 -9.497808 4.191715 
1 1 1   -7   14   26 o  139.529   2.3789   0.0000   0.0000  ?   ?   195.204   6.6386  ?   ?   139.529   2.3789      ?      ? 
1 1 1   -7   14   27 o   37.623   1.4965   14.158   0.7906   16.933   1.6804   11.692   1.4930   41.100   2.0443   34.146   2.1862 6.953465 2.993044 
1 1 1   -7   14   28 o   62.101   1.2838   38.169   1.1103   43.736   2.5559   33.893   1.9630   66.044   1.9350   58.158   1.6876 7.885719 2.567566 
1 1 1   -7   14   29 o   77.055   1.2484   59.465   1.3575   65.728   2.8201   53.652   2.6173   80.965   1.7415   73.145   1.7891 7.820251 2.496800 
1 1 1   -7   14   30 o  101.833   1.4478  103.620   2.0750  118.186   4.4728   91.014   3.8707  108.471   2.0618   95.195   2.0331 13.27650 2.895545 
1 1 1   -7   14   31 o   88.160   1.3444   78.121   1.6715   79.890   3.2317   76.225   3.4621   89.212   1.8113   87.108   1.9873 2.103889 2.688854 
1 1 1   -7   14   32 o   38.693   1.7334   15.200   0.9392   12.912   1.8924   17.455   1.8647   35.755   2.6463   41.631   2.2396 -5.875965 3.466750 
1 1 1   -7   14   33 o   46.467   1.5236   22.149   0.9685   29.457   1.9907   15.225   1.8862   54.115   1.8393   38.820   2.4295 15.29558 3.047163 
1 1 1   -7   14   34 o   23.303   2.1954   5.4527   0.7122   4.5773   1.2534   6.6048   1.6497   21.195   2.9568   25.411   3.2459 -4.216526 4.390791 
1 1 1   -7   14   35 o   51.917   1.5234   27.026   1.1057   33.770   2.4545   21.498   2.0122   57.763   2.1247   46.071   2.1837 11.69152 3.046792 
1 1 1   -7   14   36 o   26.462   1.9902   7.1837   0.7426   7.7445   1.4776   6.6171   1.4930   27.530   2.6837   25.393   2.9397 2.136814 3.980446 
1 1 1   -7   14   37 o   42.334   1.5207   18.418   0.8702   19.498   1.5176   16.967   2.0398   43.926   1.7274   40.742   2.5033 3.183445 3.041472 
1 1 1   -7   14   38 o   25.536   2.5641   6.8876   0.9246   6.8813   1.9077   6.8936   1.7940   25.480   3.7435   25.592   3.5050 -0.1120663 5.128247 
1 1 1   -7   14   39 o   34.788   2.0742   12.571   0.9919   12.399   1.7418   12.798   2.3040   34.695   2.5102   34.880   3.3027 -0.1849403 4.148391 
1 1 1   -7   14   40 o   14.902   2.8840   2.2846   0.7959   4.4083   1.4285  -0.3871   1.7971   19.960   3.7170   9.8445   4.4108 10.11570 5.768080 
1 1 1   -7   14   41 o   14.306   3.2910   2.2921   0.7680   1.5268   1.3855   3.2440   1.7234   12.156   4.4101   16.457   4.8862 -4.301868 6.582094 
1 1 1   -7   14   42 o   26.154   2.9920   7.8126   1.0801   8.1070   2.1135   7.5049   2.2088   26.992   3.9151   25.317   4.5255 1.674755 5.984009 
1 1 1   -7   14   43 o   20.136   4.3722   5.5709   1.4365   7.6216   2.9245   3.5912   2.8232   23.742   6.1214   16.529   6.2444 7.213219 8.744349 
1 1 1   -7   15    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   15    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   15    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   15    5 o  327.105   5.8974   0.0000   0.0000  ?   ?   1071.03   38.581  ?   ?   327.105   5.8974      ?      ? 
1 1 1   -7   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   15    8 o  413.426   4.1969  1687.64   23.021  1600.35   37.595  1825.53   59.382  399.907   4.7005  426.944   6.9543 -27.03650 8.393836 
1 1 1   -7   15    9 o  265.556   2.5696  718.329   9.2743  795.727   16.629  620.728   20.969  282.044   2.9479  249.068   4.2096 32.97614 5.139132 
1 1 1   -7   15   10 o  419.803   4.1593  1711.78   21.064  1604.62   31.276  1932.80   64.512  400.453   3.9051  439.153   7.3450 -38.70050 8.318611 
1 1 1   -7   15   11 o  165.830   1.8287  278.896   4.0132  294.119   6.7645  256.690   9.8673  171.482   1.9724  160.178   3.0801 11.30467 3.657489 
1 1 1   -7   15   12 o  177.566   2.4108  315.402   8.5617  315.402   8.5617  ?   ?   177.566   2.4108  ?   ?       ?      ? 
1 1 1   -7   15   13 o  415.961   3.4440  1732.95   20.259  1724.76   40.581  1741.10   40.455  414.978   4.8896  416.944   4.8514 -1.966156 6.887938 
1 1 1   -7   15   14 o   12.174   2.1014   1.5256   0.4101   0.3041   0.9492   2.4545   0.7219   8.6852   3.5147   15.664   2.3044 -6.978397 4.202772 
1 1 1   -7   15   15 o  117.516   1.3540  137.640   2.2402  119.359   4.2209  158.315   4.7739  109.231   1.9321  125.800   1.8974 -16.56943 2.707986 
1 1 1   -7   15   16 o  127.207   1.4126  162.006   2.5382  152.187   5.0596  171.891   5.0934  123.334   2.0512  131.079   1.9429 -7.744408 2.825244 
1 1 1   -7   15   17 o   26.186   1.4952   6.9403   0.5432   6.0334   1.1581   7.7414   1.0230   24.554   2.3583   27.817   1.8387 -3.263151 2.990426 
1 1 1   -7   15   18 o  338.184   3.0163  1137.61   14.278  1039.64   25.811  1258.91   31.955  322.067   4.0071  354.300   4.5096 -32.23276 6.032659 
1 1 1   -7   15   19 o  116.585   1.3432  135.420   2.2062  151.932   4.7217  120.938   4.1411  123.227   1.9158  109.943   1.8833 13.28392 2.686486 
1 1 1   -7   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   15   21 o  122.979   2.2319   0.0000   0.0000  ?   ?   151.370   5.4897  ?   ?   122.979   2.2319      ?      ? 
1 1 1   -7   15   22 o   24.333   2.0326   5.9259   0.9892   5.9259   0.9892  ?   ?    24.333   2.0326  ?   ?       ?      ? 
1 1 1   -7   15   23 o   75.759   1.2553   57.170   1.3392   50.743   2.5068   64.543   2.8754   71.209   1.7601   80.309   1.7902 -9.099998 2.510546 
1 1 1   -7   15   24 o  179.112   2.6336   0.0000   0.0000  ?   ?   321.438   9.4341  ?   ?   179.112   2.6336      ?      ? 
1 1 1   -7   15   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   15   26 o   29.348   1.8788   8.6453   0.7795   8.3466   1.5544   8.9457   1.5636   28.838   2.6951   29.858   2.6185 -1.019966 3.757655 
1 1 1   -7   15   27 o  142.498   2.1828  203.680   6.2208  203.680   6.2208  ?   ?   142.498   2.1828  ?   ?       ?      ? 
1 1 1   -7   15   28 o   61.016   1.1928   36.709   1.0143   45.739   2.3286   29.740   1.7971   67.555   1.7235   54.478   1.6494 13.07634 2.385550 
1 1 1   -7   15   29 o   79.778   1.2524   62.497   1.3857   77.897   3.2686   51.164   2.4054   88.120   1.8546   71.436   1.6836 16.68390 2.504812 
1 1 1   -7   15   30 o   26.541   1.9800   7.1124   0.7296   7.1700   1.3179   7.0410   1.6343   26.687   2.4692   26.395   3.0959 0.2919674 3.959978 
1 1 1   -7   15   31 o   50.786   1.4332   25.919   0.9851   25.906   1.6835   25.937   2.3747   50.813   1.6565   50.759   2.3392 0.5422592E-01 2.866314 
1 1 1   -7   15   32 o   46.363   1.3926   21.638   0.9058   21.894   1.6957   21.344   1.9446   46.678   1.8164   46.049   2.1114 0.6290169 2.785240 
1 1 1   -7   15   33 o   55.568   1.4749   30.914   1.1473   33.743   2.5590   28.616   2.0797   57.828   2.2126   53.307   1.9507 4.521240 2.949709 
1 1 1   -7   15   34 o   21.382   2.3513   4.6548   0.7059   4.1902   1.2933   5.2132   1.5544   20.236   3.1956   22.529   3.4499 -2.292994 4.702510 
1 1 1   -7   15   35 o   46.632   1.3381   21.963   0.8824   21.977   1.7633   21.949   1.7664   46.647   1.8901   46.617   1.8946 0.3045273E-01 2.676151 
1 1 1   -7   15   36 o   34.121   1.8655   11.789   0.8909   13.314   1.9999   10.565   1.6067   36.053   2.7735   32.188   2.4957 3.864937 3.731075 
1 1 1   -7   15   37 o   13.094   3.2453   1.4488   0.8261  -0.0123   1.8002   2.6880   1.5268   10.577   4.5902   15.612   4.5890 -5.035744 6.490666 
1 1 1   -7   15   38 o   26.217   2.0429   7.1255   0.7572   7.2899   1.5145   6.9611   1.5145   26.530   2.8543   25.903   2.9234 0.6268978 4.085719 
1 1 1   -7   15   39 o   23.695   3.0976   6.3260   0.9326   6.7523   1.5421   5.6740   2.3593   25.436   3.0314   21.954   5.4028 3.482798 6.195124 
1 1 1   -7   15   40 o   15.340   3.6569   2.6459   0.9734   3.3085   1.6773   1.7295   2.3194   16.797   4.7696   13.882   5.5445 2.914961 7.313740 
1 1 1   -7   15   41 o   38.153   2.1631   15.548   1.1623   15.170   2.4238   15.898   2.2333   37.571   3.2256   38.734   2.8829 -1.162598 4.326177 
1 1 1   -7   15   42 o   27.545   2.5396   8.3320   0.9876   7.6554   1.8985   9.0655   2.0582   26.376   3.5989   28.713   3.5841 -2.337227 5.079173 
1 1 1   -7   15   43 o   18.460   4.4913   4.7421   1.4775   5.3637   2.2671   3.5789   4.2424   20.286   5.4648   16.634   7.1290 3.651707 8.982574 
1 1 1   -7   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   16    2 o  479.650   5.8687  2304.45   39.798  2376.47   80.975  2234.84   78.265  487.016   8.3134  472.284   8.2858 14.73236 11.73742 
1 1 1   -7   16    3 o  549.539   6.4870  3022.12   50.255  2921.47   95.201  3134.67  106.445  539.913   8.8163  559.165   9.5182 -19.25195 12.97397 
1 1 1   -7   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   16    7 o   94.601   1.1930   89.767   1.5890   99.431   3.1764   80.093   3.1795   99.711   1.5928   89.490   1.7765 10.22098 2.385978 
1 1 1   -7   16    8 o  217.120   2.1537  479.212   6.2875  516.827   10.939  428.372   14.786  227.315   2.4062  206.925   3.5727 20.39006 4.307422 
1 1 1   -7   16    9 o  308.872   3.0959  954.179   12.388  952.328   19.962  957.207   32.649  308.532   3.2350  309.212   5.2794 -0.6793823 6.191715 
1 1 1   -7   16   10 o  229.508   2.4108  521.390   6.9506  507.076   10.777  547.393   19.578  225.152   2.3932  233.865   4.1857 -8.712433 4.821572 
1 1 1   -7   16   11 o  388.109   3.8463  1487.05   18.677  1433.46   28.782  1586.09   53.198  378.458   3.8025  397.760   6.6872 -19.30222 7.692668 
1 1 1   -7   16   12 o  209.746   2.1606  445.310   6.0475  467.475   10.291  413.724   14.666  216.173   2.3803  203.319   3.6066 12.85439 4.321266 
1 1 1   -7   16   13 o  346.599   3.0015  1201.81   14.679  1231.23   30.757  1174.95   28.081  350.637   4.3858  342.560   4.0987 8.076874 6.002925 
1 1 1   -7   16   14 o   70.912   1.0487   50.227   1.0499   46.083   2.0244   54.691   2.1811   67.877   1.4913   73.946   1.4748 -6.068260 2.097356 
1 1 1   -7   16   15 o   65.175   1.0460   42.457   0.9595   43.039   2.0429   41.942   1.8094   65.595   1.5572   64.756   1.3971 0.8394394 2.092064 
1 1 1   -7   16   16 o  313.683   2.8038  985.340   12.428  1007.61   25.587  964.309   24.167  317.116   4.0343  310.249   3.8948 6.867340 5.607598 
1 1 1   -7   16   17 o  272.174   2.5319  739.332   9.7063  688.321   18.168  797.847   20.840  262.146   3.4652  282.202   3.6925 -20.05588 5.063788 
1 1 1   -7   16   18 o  286.160   2.6509  819.928   10.719  870.745   22.063  771.913   20.847  294.777   3.7423  277.542   3.7556 17.23483 5.301826 
1 1 1   -7   16   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   16   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   16   21 o  245.178   3.3717   0.0000   0.0000  ?   ?   602.379   16.533  ?   ?   245.178   3.3717      ?      ? 
1 1 1   -7   16   22 o   27.776   2.6821   7.7261   1.4899   7.7261   1.4899  ?   ?    27.776   2.6821  ?   ?       ?      ? 
1 1 1   -7   16   23 f  185.333   2.8377  344.168   10.519  344.168   10.519  ?   ?   185.333   2.8377  ?   ?       ?      ? 
1 1 1   -7   16   24 o   47.944   1.3199   23.015   0.8947   23.387   1.7787   22.638   1.8002   48.335   1.8399   47.553   1.8928 0.7823181 2.639732 
1 1 1   -7   16   25 o   71.291   1.7775   50.894   2.5344   50.894   2.5344  ?   ?    71.291   1.7775  ?   ?       ?      ? 
1 1 1   -7   16   26 o   61.927   1.2497   38.364   1.0930   41.371   2.2671   35.565   2.1105   64.267   1.7638   59.586   1.7709 4.680511 2.499466 
1 1 1   -7   16   27 o  116.762   1.5507  136.792   2.5605  136.575   5.1425  137.008   5.0995  116.668   2.2039  116.856   2.1820 -0.1887741 3.101321 
1 1 1   -7   16   28 o   38.520   1.5107   14.853   0.8110   19.040   1.7541   11.253   1.5084   43.563   2.0133   33.476   2.2529 10.08731 3.021405 
1 1 1   -7   16   29 o   80.478   1.3454   64.668   1.5243   73.104   3.2840   57.360   2.8447   85.349   1.9239   75.607   1.8812 9.741135 2.690758 
1 1 1   -7   16   30 f   19.818   2.5028   4.1798   0.6658   2.0828   1.2564   6.5434   1.4162   14.168   4.1625   25.468   2.7803 -11.29961 5.005629 
1 1 1   -7   16   31 o   35.300   1.7313   12.586   0.8445   12.780   1.5114   12.340   1.9139   35.643   2.1202   34.956   2.7375 0.6865578 3.462536 
1 1 1   -7   16   32 o   44.190   1.4845   19.252   0.8986   16.951   1.5206   22.576   2.1965   41.063   1.8516   47.318   2.3210 -6.254456 2.969064 
1 1 1   -7   16   33 o   93.261   1.4444   87.665   1.9043   84.065   3.7601   91.358   3.8584   91.315   2.0589   95.206   2.0264 -3.890648 2.888786 
1 1 1   -7   16   34 o   35.629   1.8549   13.205   0.9019   10.230   1.9108   15.864   1.7080   31.645   3.0191   39.612   2.1559 -7.967470 3.709852 
1 1 1   -7   16   35 o   50.623   1.4622   25.885   1.0438   28.984   2.1873   23.055   1.9968   53.523   2.0433   47.722   2.0921 5.800541 2.924368 
1 1 1   -7   16   36 o   22.298   2.4620   5.2600   0.7428   5.4866   1.3640   4.9889   1.6312   23.096   2.9529   21.500   3.9404 1.595287 4.924034 
1 1 1   -7   16   37 o   14.638   3.2476   2.2819   0.7213   1.9814   1.2104   2.7249   1.7848   13.540   4.1102   15.736   5.0294 -2.196582 6.495237 
1 1 1   -7   16   38 o   12.597   3.6293   1.0350   1.0153   1.2472   1.8616   0.7803   2.2333   12.616   4.9898   12.578   5.2716 0.3761292E-01 7.258646 
1 1 1   -7   16   39 o   30.163   2.5025   9.6463   1.0458   9.4986   1.8708   9.8335   2.3716   30.105   3.1072   30.222   3.9236 -0.1168728 5.004954 
1 1 1   -7   16   40 o   12.739   3.4989   1.3875   0.9201   2.2303   1.9354   0.6236   1.7541   14.340   5.2113   11.138   4.6701 3.201429 6.997709 
1 1 1   -7   16   41 o   15.646   3.1320   2.7332   0.7669   1.2503   1.3609   4.6479   1.7572   11.441   4.3316   19.851   4.5250 -8.409532 6.264036 
1 1 1   -7   16   42 o   8.3303   2.7913  -1.4788   0.8619  -1.4531   1.9538  -1.4991   1.5421   8.9386   4.2049   7.7220   3.6722 1.216584 5.582660 
1 1 1   -7   16   43 o   21.835   4.5597   6.8987   1.5056   6.8383   3.1242   6.9550   2.9061   21.513   6.6182   22.157   6.2738 -0.6438522 9.119328 
1 1 1   -7   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   17    4 o  486.826   8.4946   0.0000   0.0000  ?   ?   2375.11   82.707  ?   ?   486.826   8.4946      ?      ? 
1 1 1   -7   17    5 o  376.677   5.1541  1420.39   27.441  1486.95   56.230  1356.95   53.597  385.290   7.2971  368.064   7.2809 17.22598 10.30822 
1 1 1   -7   17    6 o   31.792   0.9002   10.495   0.3539   18.576   0.8079   4.1963   0.6298   43.100   0.9373   20.484   1.5372 22.61550 1.800401 
1 1 1   -7   17    7 o  409.358   3.8670  1677.50   20.390  1677.27   32.677  1677.90   54.230  409.424   3.9906  409.292   6.6249 0.1327515 7.733920 
1 1 1   -7   17    8 f   54.925   0.9164   29.372   0.6734   26.198   1.0967   34.422   1.7449   51.183   1.0714   58.667   1.4871 -7.484562 1.832842 
1 1 1   -7   17    9 o  180.753   1.9297  322.405   4.5445  308.247   7.2745  345.974   12.110  175.551   2.0719  185.955   3.2561 -10.40421 3.859405 
1 1 1   -7   17   10 o  122.255   1.3537  153.085   2.2559  179.939   4.1963  121.866   4.8783  134.132   1.5643  110.378   2.2098 23.75427 2.707444 
1 1 1   -7   17   11 o  151.903   1.6766  228.117   3.3202  219.390   5.3268  242.556   8.8136  148.103   1.7984  155.703   2.8302 -7.600052 3.353260 
1 1 1   -7   17   12 o  243.293   2.6518  592.524   8.8310  592.585   15.397  592.441   20.708  243.343   3.1636  243.243   4.2567 0.1003876 5.303589 
1 1 1   -7   17   13 o  160.674   1.6676  258.162   3.7859  253.268   7.3513  263.359   7.8059  159.106   2.3102  162.242   2.4056 -3.135635 3.335277 
1 1 1   -7   17   14 o  311.901   2.9794  973.602   13.092  954.202   24.773  995.346   27.765  308.637   4.0132  315.165   4.4048 -6.528351 5.958876 
1 1 1   -7   17   15 o   96.279   1.1313   92.411   1.5318   97.825   3.3147   87.761   2.8477   98.890   1.6759   93.668   1.5201 5.222038 2.262644 
1 1 1   -7   17   16 f  182.977   1.8732  331.215   4.7876  291.508   8.5494  381.751   10.881  170.667   2.5047  195.286   2.7859 -24.61966 3.746307 
1 1 1   -7   17   17 o  144.272   1.5108  207.568   3.0714  234.605   6.5249  183.521   5.8030  153.119   2.1307  135.426   2.1425 17.69310 3.021608 
1 1 1   -7   17   18 o  157.766   1.6471  249.107   3.6749  246.832   7.3451  251.385   7.3544  157.044   2.3386  158.487   2.3202 -1.442703 3.294254 
1 1 1   -7   17   19 o  160.567   1.8255  257.637   4.1373  246.165   7.9042  270.237   8.6815  156.826   2.5201  164.308   2.6418 -7.481812 3.651023 
1 1 1   -7   17   20 o  127.050   1.4798  160.789   2.6456  148.374   4.9152  175.260   5.7293  121.767   2.0183  132.333   2.1647 -10.56636 2.959641 
1 1 1   -7   17   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   17   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   17   23 o  101.185   1.3987  102.090   1.9820   97.690   3.6219  107.409   4.3776   98.793   1.8331  103.576   2.1132 -4.782814 2.797476 
1 1 1   -7   17   24 o  124.415   2.2358  155.056   5.5634  155.056   5.5634  ?   ?   124.415   2.2358  ?   ?       ?      ? 
1 1 1   -7   17   25 o  126.628   2.1276   0.0000   0.0000  ?   ?   160.693   5.3883  ?   ?   126.628   2.1276      ?      ? 
1 1 1   -7   17   26 o   86.974   2.0415   75.829   3.5512   75.829   3.5512  ?   ?    86.974   2.0415  ?   ?       ?      ? 
1 1 1   -7   17   27 f   69.397   1.3443   47.771   1.2945   43.871   2.2764   52.912   3.0013   66.165   1.7202   72.629   2.0662 -6.464134 2.688570 
1 1 1   -7   17   28 o   26.968   1.9511   7.3172   0.7407   8.4203   1.5421   6.2976   1.4254   28.928   2.6654   25.007   2.8501 3.921759 3.902227 
1 1 1   -7   17   29 o  107.082   1.4396  114.434   2.1673  128.600   4.7309  102.457   3.9997  113.147   2.0906  101.017   1.9797 12.12991 2.879225 
1 1 1   -7   17   30 o   46.022   1.4341   21.295   0.9318   21.780   1.8186   20.785   1.9108   46.568   1.9527   45.476   2.1009 1.092075 2.868204 
1 1 1   -7   17   31 o   59.181   1.4512   35.335   1.2094   38.397   2.3900   32.198   2.4484   61.804   1.9335   56.559   2.1645 5.245842 2.902320 
1 1 1   -7   17   32 o   44.636   1.5651   20.052   0.9678   19.790   1.7265   20.386   2.2026   44.346   1.9466   44.926   2.4514 -0.5803337 3.130238 
1 1 1   -7   17   33 o   77.712   1.3954   60.518   1.5253   52.826   2.8324   69.495   3.3055   72.397   1.9561   83.026   1.9906 -10.62867 2.790886 
1 1 1   -7   17   34 o   14.807   3.1811   2.3256   0.7316   2.6481   1.3609   1.9507   1.5821   15.653   4.2417   13.961   4.7419 1.691807 6.362218 
1 1 1   -7   17   35 o   16.910   2.8688   3.0537   0.6675   2.5252   1.1735   3.7509   1.5483   15.275   3.8420   18.544   4.2615 -3.269551 5.737660 
1 1 1   -7   17   36 o   29.579   2.0343   8.9800   0.8495   8.2483   1.6312   9.7751   1.7725   28.324   2.8796   30.835   2.8742 -2.511744 4.068585 
1 1 1   -7   17   37 o   10.607   3.1676  -0.0877   0.8844  -1.6558   1.9814   1.1766   1.5974   9.1647   4.2948   12.050   4.6571 -2.884935 6.335106 
1 1 1   -7   17   38 o   14.138   3.4064   2.1368   0.8187   2.3839   1.4868   1.8340   1.8217   14.632   4.5787   13.643   5.0447 0.9891014 6.812772 
1 1 1   -7   17   39 f   42.253   1.8143   18.718   1.0536   24.429   2.1688   13.323   2.0490   48.784   2.2229   35.722   2.8680 13.06133 3.628603 
1 1 1   -7   17   40 o   13.892   3.5638   2.0152   0.8670   2.1535   1.3548   1.7695   2.4084   13.797   4.3789   13.987   5.6239 -0.1906080 7.127622 
1 1 1   -7   17   41 o   26.523   2.4874   7.6227   0.9322   7.8858   1.9261   7.3759   1.8063   26.932   3.5760   26.114   3.4585 0.8175812 4.974861 
1 1 1   -7   17   42 o   27.347   2.5603   8.2990   0.9798   9.3696   1.9323   7.1977   1.9876   29.372   3.2893   25.323   3.9245 4.049736 5.120695 
1 1 1   -7   18    1 o  635.286   7.3234  4048.88   65.774  4008.34  129.239  4090.89  133.939  632.076   10.223  638.496   10.489 -6.420044 14.64680 
1 1 1   -7   18    2 o  435.496   7.4804   0.0000   0.0000  ?   ?   1899.94   65.154  ?   ?   435.496   7.4804      ?      ? 
1 1 1   -7   18    3 o  273.605   3.6306  748.913   14.034  801.662   28.745  698.588   27.424  283.017   5.0783  264.192   5.1901 18.82538 7.261258 
1 1 1   -7   18    4 o  366.217   4.7056  1339.40   24.278  1269.31   45.622  1419.12   51.895  356.026   6.4072  376.408   6.8935 -20.38217 9.411261 
1 1 1   -7   18    5 o  208.681   2.1843  425.710   5.3596  464.637   16.856  407.562   7.8582  215.494   3.9110  201.868   1.9464 13.62666 4.368570 
1 1 1   -7   18    6 o  476.332   5.6699  2271.84   54.015  2271.84   54.015  ?   ?   476.332   5.6699  ?   ?       ?      ? 
1 1 1   -7   18    7 o  294.149   2.8699  871.879   10.989  891.979   17.953  840.161   28.330  298.599   3.0062  289.699   4.8895 8.900146 5.739744 
1 1 1   -7   18    8 o  366.239   3.5470  1332.93   16.516  1305.26   25.952  1381.37   45.426  361.165   3.5929  371.313   6.1169 -10.14865 7.094004 
1 1 1   -7   18    9 o  137.157   1.5505  190.352   2.8708  201.323   4.9859  175.460   6.7676  141.876   1.7571  132.437   2.5550 9.439102 3.100909 
1 1 1   -7   18   10 o  195.661   2.0478  382.399   5.1460  380.519   8.2084  385.557   13.793  195.042   2.1043  196.281   3.5137 -1.238647 4.095570 
1 1 1   -7   18   11 o  207.270   2.2622  433.931   6.5041  470.738   12.073  390.942   14.100  216.905   2.7830  197.634   3.5673 19.27177 4.524478 
1 1 1   -7   18   12 o  158.150   1.7757  250.316   3.6408  250.534   5.8767  249.962   9.5693  158.259   1.8567  158.040   3.0275 0.2190704 3.551463 
1 1 1   -7   18   13 o  371.258   3.5882  1386.15   17.216  1399.21   27.780  1364.87   45.275  373.793   3.7160  368.723   6.1394 5.069366 7.176436 
1 1 1   -7   18   14 o  143.523   1.5766  205.709   3.1820  212.459   6.8475  199.849   5.9443  145.714   2.3496  141.332   2.1030 4.381760 3.153283 
1 1 1   -7   18   15 o  186.386   1.9049  347.402   5.0130  338.537   9.6369  357.012   10.448  183.915   2.6199  188.857   2.7661 -4.942459 3.809875 
1 1 1   -7   18   16 o   83.890   1.1481   69.539   1.3359   63.080   2.3409   78.124   3.1119   79.411   1.4739   88.369   1.7608 -8.957596 2.296220 
1 1 1   -7   18   17 f  246.047   2.3686  604.805   8.2214  563.159   15.590  651.270   17.394  237.117   3.2875  254.977   3.4108 -17.85995 4.737223 
1 1 1   -7   18   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   18   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   18   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   18   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   18   22 o   34.179   1.4671   11.536   0.7005   14.107   1.5882   9.5078   1.2534   37.539   2.1155   30.819   2.0334 6.719112 2.934270 
1 1 1   -7   18   23 o   85.922   1.3557   73.868   1.6343   73.396   3.0413   74.416   3.5328   85.632   1.7758   86.211   2.0489 -0.5796661 2.711359 
1 1 1   -7   18   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   18   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   18   26 o  166.500   2.9604  278.827   9.8580  278.827   9.8580  ?   ?   166.500   2.9604  ?   ?       ?      ? 
1 1 1   -7   18   27 o  103.716   1.3615  107.662   1.9910  120.969   4.1748   95.530   3.8062  109.834   1.9005   97.598   1.9499 12.23677 2.722915 
1 1 1   -7   18   28 o   83.470   1.3139   69.707   1.5424   66.911   2.8754   72.942   3.3270   81.683   1.7601   85.257   1.9511 -3.573761 2.627712 
1 1 1   -7   18   29 o   37.701   1.5104   14.321   0.8019   15.120   1.5575   13.474   1.6527   38.799   2.0072   36.604   2.2576 2.194965 3.020853 
1 1 1   -7   18   30 o   55.645   1.3161   30.501   0.9893   27.826   1.6435   34.545   2.4852   52.673   1.5601   58.616   2.1199 -5.942764 2.632124 
1 1 1   -7   18   31 o   43.926   1.3196   19.494   0.8003   20.235   1.4408   18.567   1.8002   44.900   1.6044   42.953   2.0956 1.947018 2.639237 
1 1 1   -7   18   32 o   15.827   2.5032   2.3890   0.6461   0.1997   1.1520   5.1855   1.4715   9.0985   3.7980   22.556   3.2618 -13.45781 5.006395 
1 1 1   -7   18   33 o   71.087   1.3915   50.967   1.3547   50.955   2.3654   50.983   3.1703   71.165   1.6619   71.010   2.2323 0.1547546 2.783019 
1 1 1   -7   18   34 o   42.262   1.5979   17.840   0.9212   16.408   1.5606   19.903   2.2487   40.300   1.9362   44.224   2.5424 -3.923973 3.195715 
1 1 1   -7   18   35 o   65.268   1.6076   43.528   1.4685   47.250   2.8109   39.457   3.0751   68.299   2.0578   62.237   2.4704 6.061447 3.215203 
1 1 1   -7   18   36 o   25.377   2.4451   6.6956   0.8748   6.3283   1.6527   7.1086   1.8586   24.671   3.3495   26.083   3.5628 -1.411425 4.890106 
1 1 1   -7   18   37 o   12.524   3.3713   1.3646   0.8137   1.3486   1.4346   1.3855   1.8801   12.103   4.4765   12.945   5.0421 -0.8417768 6.742572 
1 1 1   -7   18   38 o   15.439   3.3939   2.6403   0.8329   3.1549   1.3394   1.7940   2.2026   16.810   4.0301   14.067   5.4620 2.743024 6.787838 
1 1 1   -7   18   39 o   47.126   1.7838   22.733   1.1635   20.675   2.0306   25.495   2.7249   44.819   2.2653   49.434   2.7561 -4.614918 3.567593 
1 1 1   -7   18   40 o   16.078   3.9887   3.0815   1.1313   3.5021   2.1842   2.6296   2.3470   16.897   5.5717   15.258   5.7092 1.639242 7.977387 
1 1 1   -7   18   41 o   16.516   3.3218   3.0488   0.9545   0.6052   1.8524   5.6463   1.9692   11.184   4.7493   21.848   4.6457 -10.66442 6.643675 
1 1 1   -7   18   42 o   35.013   2.6158   13.643   1.2352   13.855   2.1320   13.351   2.9368   35.963   2.9641   34.063   4.3108 1.900028 5.231547 
1 1 1   -7   19    1 o  165.030   2.5445  269.097   5.8658  314.324   13.345  233.625   10.466  177.245   3.7645  152.815   3.4245 24.43022 5.089076 
1 1 1   -7   19    2 o   38.887   1.6440   14.635   0.8722   21.556   2.1289   9.8304   1.4776   46.424   2.2929   31.350   2.3567 15.07388 3.288028 
1 1 1   -7   19    3 o  253.667   3.2769  643.967   11.752  669.757   23.783  618.777   23.230  258.689   4.5969  248.646   4.6714 10.04352 6.553890 
1 1 1   -7   19    4 o  479.363   5.8253  2305.46   39.374  2279.51   82.087  2329.38   75.669  476.708   8.6098  482.019   7.8492 -5.311310 11.65068 
1 1 1   -7   19    5 o  199.612   2.7650  397.115   7.7725  431.173   16.724  367.543   14.521  207.571   4.0285  191.652   3.7885 15.91911 5.530018 
1 1 1   -7   19    6 o  391.781   3.8305  1547.14   20.854  1638.83   38.486  1438.68   45.521  404.599   4.7561  378.963   6.0060 25.63654 7.661067 
1 1 1   -7   19    7 o  197.452   1.9920  392.724   5.1863  402.773   8.6108  377.505   13.041  200.667   2.1455  194.236   3.3569 6.430969 3.983986 
1 1 1   -7   19    8 o  157.703   1.8424  247.654   3.8588  243.241   6.3744  254.423   9.7782  155.943   2.0438  159.463   3.0660 -3.519974 3.684752 
1 1 1   -7   19    9 o  308.737   3.0234  959.435   12.083  975.875   19.578  932.932   31.562  312.293   3.1345  305.181   5.1710 7.112213 6.046854 
1 1 1   -7   19   10 f  319.605   3.0946  1030.35   13.056  1058.73   21.725  987.614   32.720  325.251   3.3397  313.958   5.2109 11.29330 6.189264 
1 1 1   -7   19   11 o  205.341   2.2980  408.614   6.1969  364.145   9.8427  484.199   16.730  190.772   2.5797  219.910   3.8038 -29.13826 4.596092 
1 1 1   -7   19   12 o   53.431   1.0940   26.742   0.7376   22.272   1.1090   35.620   2.2026   47.190   1.1750   59.672   1.8456 -12.48210 2.187914 
1 1 1   -7   19   13 o  205.201   2.2638  427.786   6.0724  450.060   10.073  393.978   15.289  212.079   2.3748  198.323   3.8547 13.75595 4.527499 
1 1 1   -7   19   14 o  115.699   1.3121  133.428   2.1399  121.055   4.0305  147.431   4.5619  110.003   1.8320  121.395   1.8790 -11.39262 2.624240 
1 1 1   -7   19   15 o   14.274   2.2484   2.1058   0.4630   1.1919   0.9124   3.0474   0.9400   11.100   3.6007   17.448   2.6938 -6.348767 4.496848 
1 1 1   -7   19   16 o  164.166   1.6908  269.606   3.9216  264.895   7.6124  274.612   8.0886  162.691   2.3395  165.642   2.4416 -2.951080 3.381531 
1 1 1   -7   19   17 o  161.015   2.0313  258.069   4.4104  251.240   7.4281  268.050   10.856  158.441   2.3441  163.589   3.3182 -5.147751 4.062686 
1 1 1   -7   19   18 o  150.765   3.4160   0.0000   0.0000  ?   ?   227.681   10.300  ?   ?   150.765   3.4160      ?      ? 
1 1 1   -7   19   19 o   93.171   2.0195   86.870   3.7632   86.870   3.7632  ?   ?    93.171   2.0195  ?   ?       ?      ? 
1 1 1   -7   19   20 f   57.905   1.7401   33.549   2.0152   33.549   2.0152  ?   ?    57.905   1.7401  ?   ?       ?      ? 
1 1 1   -7   19   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   19   22 o   29.751   1.8745   9.4606   0.7173   13.369   1.3885   5.2838   1.4838   36.547   1.8997   22.955   3.2320 13.59189 3.748934 
1 1 1   -7   19   23 o   84.707   2.0708   71.854   3.5082   71.854   3.5082  ?   ?    84.707   2.0708  ?   ?       ?      ? 
1 1 1   -7   19   24 o  107.425   2.2877   0.0000   0.0000  ?   ?   115.682   4.9152  ?   ?   107.425   2.2877      ?      ? 
1 1 1   -7   19   25 o  129.642   2.5378   0.0000   0.0000  ?   ?   168.671   6.5802  ?   ?   129.642   2.5378      ?      ? 
1 1 1   -7   19   26 o   52.954   1.2531   28.090   0.9379   28.868   1.9231   27.350   1.8309   53.667   1.7917   52.240   1.7524 1.427116 2.506174 
1 1 1   -7   19   27 o   24.893   1.8710   6.1490   0.6484   7.9657   1.4684   4.7124   1.1612   28.144   2.6088   21.643   2.6826 6.500458 3.741961 
1 1 1   -7   19   28 o   31.860   1.8557   10.351   0.8193   11.750   1.5544   8.7921   1.7326   34.192   2.2731   29.527   2.9339 4.665237 3.711425 
1 1 1   -7   19   29 f   22.721   2.1896   5.3502   0.6685   3.8891   1.3025   6.8905   1.3732   19.295   3.5047   26.147   2.6259 -6.852478 4.379259 
1 1 1   -7   19   30 o  106.875   1.4897  114.986   2.2473  117.916   4.3837  111.904   4.6111  108.297   2.0239  105.453   2.1863 2.844078 2.979312 
1 1 1   -7   19   31 o   17.209   3.2821   3.1633   0.8224   2.7249   1.6650   3.5912   1.6251   16.103   4.8072   18.314   4.4698 -2.211149 6.564142 
1 1 1   -7   19   32 o   25.194   1.9621   6.4558   0.6931   6.2177   1.4776   6.6662   1.3056   24.726   2.9880   25.661   2.5439 -0.9353867 3.924242 
1 1 1   -7   19   33 o   28.128   2.2720   8.1225   0.8827   8.2760   1.5821   7.9288   1.9968   28.513   2.7743   27.742   3.5989 0.7709484 4.544057 
1 1 1   -7   19   34 o   31.939   2.2198   10.341   0.9661   9.5908   1.6374   11.422   2.3562   30.663   2.6699   33.214   3.5471 -2.550497 4.439604 
1 1 1   -7   19   35 o   32.157   1.9661   10.554   0.8848   10.082   1.6128   11.127   1.9599   31.422   2.5663   32.891   2.9794 -1.469267 3.932291 
1 1 1   -7   19   36 o   33.471   2.0672   11.421   0.9674   9.8150   1.7326   13.452   2.1903   30.879   2.8055   36.063   3.0368 -5.183464 4.134363 
1 1 1   -7   19   37 o   26.087   2.9909   7.5410   0.9916   7.9995   1.6650   6.8659   2.4515   27.737   3.0014   24.436   5.1744 3.301359 5.981896 
1 1 1   -7   19   38 o   24.429   2.9936   6.4357   0.9628   5.8460   1.6067   7.3175   2.4023   23.535   3.4133   25.322   4.9190 -1.786650 5.987252 
1 1 1   -7   19   39 o   40.892   2.1131   17.606   1.2209   18.696   2.4760   16.546   2.4084   42.177   2.9353   39.607   3.0404 2.569626 4.226104 
1 1 1   -7   19   40 o   30.826   2.5385   10.256   1.0874   9.2160   1.9169   11.618   2.5129   29.259   3.2758   32.392   3.8789 -3.133165 5.077047 
1 1 1   -7   19   41 o   9.1759   2.8966  -0.7066   0.7606  -1.9814   1.2964   1.1028   1.8401   6.4793   3.1504   11.872   4.8617 -5.393105 5.793130 
1 1 1   -7   19   42 o   29.264   4.2691   11.345   1.5760   11.526   2.5129   11.041   4.2271   31.918   3.9365   26.610   7.5767 5.308216 8.538298 
1 1 1   -7   20    1 o  302.039   3.7187  913.475   15.883  909.523   31.903  917.394   31.632  301.385   5.2927  302.692   5.2252 -1.306213 7.437397 
1 1 1   -7   20    2 o  204.299   2.8888  416.052   8.3137  383.517   15.563  453.365   17.848  195.762   3.9749  212.835   4.1930 -17.07239 5.777633 
1 1 1   -7   20    3 o  270.446   3.4274  726.256   12.927  672.218   23.108  794.870   29.341  259.145   4.4584  281.747   5.2069 -22.60181 6.854885 
1 1 1   -7   20    4 o  353.128   4.4773  1249.59   22.337  1248.57   45.837  1250.55   43.570  352.970   6.4931  353.286   6.1664 -0.3165283 8.954596 
1 1 1   -7   20    5 o  356.263   4.5061  1271.76   22.699  1305.01   46.055  1239.46   44.759  360.851   6.3815  351.674   6.3637 9.177338 9.012226 
1 1 1   -7   20    6 o  451.083   4.4149  2034.58   27.242  2007.81   47.238  2071.06   64.355  447.729   5.2753  454.438   7.0808 -6.708679 8.829831 
1 1 1   -7   20    7 o  233.206   2.2417  549.547   6.9134  570.451   11.572  518.526   17.172  238.799   2.4230  227.613   3.7723 11.18565 4.483434 
1 1 1   -7   20    8 o  187.245   1.9820  349.667   4.7890  346.248   7.6646  355.359   12.764  186.051   2.0598  188.438   3.3868 -2.387024 3.964017 
1 1 1   -7   20    9 o   90.131   1.2829   81.747   1.5691   84.311   2.7218   78.256   3.7048   91.814   1.4822   88.448   2.0944 3.365463 2.565803 
1 1 1   -7   20   10 o  273.381   2.8209  741.606   9.7140  724.039   15.117  773.188   27.178  268.988   2.8100  277.774   4.8921 -8.786591 5.641713 
1 1 1   -7   20   11 o   85.677   1.2510   73.905   1.5012   81.469   2.9030   65.805   3.1089   90.248   1.6084   81.105   1.9166 9.143250 2.502004 
1 1 1   -7   20   12 o  101.163   1.4328  103.222   1.9899  108.718   3.5574   96.246   4.5158  104.251   1.7062   98.076   2.3022 6.175163 2.865517 
1 1 1   -7   20   13 o  232.892   2.5103  543.448   7.6093  544.226   12.340  542.198   19.848  233.188   2.6460  232.597   4.2667 0.5914917 5.020508 
1 1 1   -7   20   14 o  165.758   1.9178  279.964   4.2694  304.251   7.4404  247.265   10.018  174.375   2.1334  157.141   3.1875 17.23415 3.835592 
1 1 1   -7   20   15 o   70.724   1.1252   49.878   1.1196   42.504   2.1135   58.184   2.3808   65.183   1.6212   76.265   1.5609 -11.08194 2.250495 
1 1 1   -7   20   16 o  116.898   1.4303  136.157   2.3529  147.262   5.0872  126.600   4.3776  121.311   2.0968  112.485   1.9459 8.826881 2.860562 
1 1 1   -7   20   17 o   75.152   1.6095   55.794   1.6909   46.848   3.0290   67.099   3.8277   68.422   2.2135   81.882   2.3373 -13.46027 3.219085 
1 1 1   -7   20   18 o  174.146   1.9002  303.468   4.6773  312.287   9.5938  295.078   9.1269  176.611   2.7161  171.680   2.6581 4.930939 3.800354 
1 1 1   -7   20   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   20   20 o  119.051   2.0630   0.0000   0.0000  ?   ?   141.853   4.9121  ?   ?   119.051   2.0630      ?      ? 
1 1 1   -7   20   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   20   22 o  194.985   3.1841  381.324   12.417  381.324   12.417  ?   ?   194.985   3.1841  ?   ?       ?      ? 
1 1 1   -7   20   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   20   24 o   75.347   1.3072   56.819   1.3916   59.044   2.8785   54.737   2.6941   76.772   1.8747   73.922   1.8223 2.849464 2.614408 
1 1 1   -7   20   25 o   98.776   1.4073   97.510   1.9604  106.396   4.1595   89.589   3.7079  103.015   2.0189   94.536   1.9611 8.479095 2.814565 
1 1 1   -7   20   26 o   48.707   1.3600   23.937   0.9189   30.791   1.9261   17.685   1.7572   55.427   1.7375   41.986   2.0926 13.44129 2.719916 
1 1 1   -7   20   27 o   13.298   2.9658   1.5915   0.6302   0.6973   1.0598   2.9030   1.5544   9.9784   3.8094   16.618   4.5468 -6.639159 5.931667 
1 1 1   -7   20   28 o   64.695   1.2328   41.943   1.1266   40.274   2.1719   43.742   2.3409   63.363   1.7139   66.028   1.7726 -2.664833 2.465671 
1 1 1   -7   20   29 o   32.155   2.0037   10.642   0.8779   12.045   1.6005   8.9364   1.9446   34.600   2.3129   29.711   3.2725 4.888939 4.007358 
1 1 1   -7   20   30 o   27.054   1.8916   7.5634   0.6891   10.700   1.4408   4.6879   1.3210   32.599   2.2098   21.509   3.0706 11.08938 3.783154 
1 1 1   -7   20   31 o   55.056   1.4694   30.806   1.1169   32.963   2.0367   28.189   2.4730   57.262   1.7784   52.851   2.3395 4.410255 2.938766 
1 1 1   -7   20   32 o   52.404   1.3568   27.456   0.9986   31.568   2.1965   24.029   1.8309   55.965   1.9624   48.844   1.8742 7.120815 2.713612 
1 1 1   -7   20   33 o   26.908   1.9910   7.3841   0.7545   7.3943   1.4346   7.3728   1.5913   26.956   2.6611   26.861   2.9621 0.9487152E-01 3.981913 
1 1 1   -7   20   34 o   80.168   1.5105   65.088   1.7120   67.240   3.4898   63.016   3.3608   81.466   2.1419   78.871   2.1306 2.594917 3.021078 
1 1 1   -7   20   35 o   51.306   1.4772   26.726   1.0675   27.058   2.0398   26.361   2.2395   51.681   1.9735   50.931   2.1985 0.7494354 2.954334 
1 1 1   -7   20   36 o   34.236   2.0573   12.261   0.9300   12.872   1.5667   11.369   2.2886   35.535   2.2045   32.937   3.4743 2.598244 4.114634 
1 1 1   -7   20   37 o   17.822   3.5228   3.6759   0.9269   4.0919   1.6220   3.1212   2.1627   19.071   4.3476   16.573   5.5442 2.498569 7.045532 
1 1 1   -7   20   38 o   10.801   3.3240  -0.5343   1.0245  -2.3685   2.0613   1.2780   2.0367   8.7108   4.1713   12.892   5.1765 -4.180702 6.647986 
1 1 1   -7   20   39 o   32.473   2.3508   11.287   1.0455   11.535   1.8493   10.964   2.4054   33.190   2.7860   31.757   3.7872 1.433189 4.701542 
1 1 1   -7   20   40 o   13.812   3.4884   1.9921   0.8657   0.9892   1.5176   3.3239   2.0152   11.174   4.4760   16.451   5.3519 -5.277146 6.976860 
1 1 1   -7   20   41 o   45.436   1.7556   21.595   1.1237   20.579   2.1135   22.748   2.3992   44.382   2.3811   46.489   2.5804 -2.106716 3.511139 
1 1 1   -7   20   42 o   17.101   4.2980   3.9984   1.2824   3.8431   2.1535   4.2271   3.1703   17.028   5.5324   17.174   6.5792 -0.1463242 8.596083 
1 1 1   -7   21    1 o  274.825   3.5157  752.321   13.595  682.005   25.227  834.505   29.485  260.982   4.8331  288.668   5.1071 -27.68582 7.031466 
1 1 1   -7   21    2 o  167.170   2.4425  279.670   5.7646  278.956   11.919  280.338   11.164  166.960   3.5695  167.381   3.3348 -0.4208069 4.884921 
1 1 1   -7   21    3 o  202.177   2.7049  409.164   7.7321  401.799   15.532  416.465   15.397  200.363   3.8760  203.991   3.7739 -3.628433 5.409759 
1 1 1   -7   21    4 o  289.178   3.8333  832.652   15.548  770.955   28.413  907.216   34.339  277.446   5.1204  300.911   5.7058 -23.46509 7.666500 
1 1 1   -7   21    5 o  206.506   2.7423  426.054   7.9844  409.823   15.123  444.208   16.914  202.354   3.7369  210.658   4.0147 -8.303986 5.484693 
1 1 1   -7   21    6 o  296.226   2.7126  891.054   10.765  949.920   18.540  809.539   25.673  308.117   3.0085  284.335   4.5145 23.78195 5.425135 
1 1 1   -7   21    7 o  273.170   2.7059  748.888   9.4423  754.363   15.040  739.654   25.369  274.584   2.7388  271.756   4.6675 2.827576 5.411719 
1 1 1   -7   21    8 o  175.663   2.0652  300.739   4.6548  278.129   7.2653  341.053   12.955  166.741   2.1786  184.586   3.5091 -17.84540 4.130389 
1 1 1   -7   21    9 o  185.960   2.0947  352.882   5.0030  374.338   8.1654  318.938   12.918  193.439   2.1106  178.481   3.6188 14.95740 4.189299 
1 1 1   -7   21   10 o  111.229   1.5311  120.083   2.0356  112.911   3.0044  135.152   6.3130  106.249   1.4139  116.210   2.7162 -9.961723 3.062126 
1 1 1   -7   21   11 o   79.757   1.1789   65.157   1.2797   75.943   2.3624   52.408   2.7924   87.136   1.3556   72.378   1.9291 14.75778 2.357714 
1 1 1   -7   21   12 o   76.109   1.2514   57.143   1.2471   54.473   2.0060   61.532   3.2963   73.797   1.3591   78.422   2.1016 -4.624184 2.502814 
1 1 1   -7   21   13 o  174.301   2.1674  300.272   4.7570  290.258   7.3789  318.440   13.388  170.317   2.1662  178.284   3.7546 -7.967209 4.334705 
1 1 1   -7   21   14 o  159.762   1.9183  256.286   3.9217  258.570   6.2607  252.457   10.497  160.758   1.9473  158.766   3.3058 1.992050 3.836694 
1 1 1   -7   21   15 f  126.529   1.7449  161.901   3.0772  185.963   5.9843  136.430   6.3345  136.319   2.1949  116.739   2.7131 19.58021 3.489797 
1 1 1   -7   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   21   18 o   56.522   1.2105   31.944   0.9597   26.051   1.8248   38.483   2.0244   51.025   1.7881   62.020   1.6321 -10.99468 2.420966 
1 1 1   -7   21   19 o  185.755   2.7139   0.0000   0.0000  ?   ?   345.541   10.082  ?   ?   185.755   2.7139      ?      ? 
1 1 1   -7   21   20 o  115.900   1.4638  131.966   2.3590  167.811   5.4712  104.795   4.1472  129.477   2.1128  102.323   2.0265 27.15481 2.927593 
1 1 1   -7   21   21 o  118.224   2.0762   0.0000   0.0000  ?   ?   139.933   4.9091  ?   ?   118.224   2.0762      ?      ? 
1 1 1   -7   21   22 o   80.045   1.5452   64.422   1.7386   69.209   3.3731   59.329   3.5881   83.135   2.0287   76.955   2.3313 6.179092 3.090367 
1 1 1   -7   21   23 f   34.308   1.7454   12.283   0.7964   16.973   1.5882   7.5663   1.5974   41.163   1.9292   27.453   2.9094 13.70936 3.490892 
1 1 1   -7   21   24 o   49.076   1.3255   23.692   0.8829   21.584   1.4776   26.822   2.1934   46.426   1.5914   51.726   2.1202 -5.299664 2.651004 
1 1 1   -7   21   25 o   33.101   1.5792   11.226   0.7018   12.396   1.2319   9.6768   1.6312   35.169   1.7513   31.032   2.6283 4.137133 3.158340 
1 1 1   -7   21   26 o   41.095   1.3536   16.962   0.7839   18.951   1.5944   15.037   1.5421   43.473   1.8337   38.716   1.9916 4.757793 2.707237 
1 1 1   -7   21   27 o   41.870   1.4307   17.599   0.8469   17.581   1.6712   17.618   1.7172   41.850   1.9966   41.890   2.0497 -0.3958130E-01 2.861423 
1 1 1   -7   21   28 o   68.731   1.4165   47.319   1.3703   49.855   2.9460   45.112   2.5620   70.434   2.0913   67.027   1.9112 3.406960 2.833095 
1 1 1   -7   21   29 o   47.714   1.3849   22.769   0.9175   21.931   1.6343   23.842   2.0920   46.741   1.7482   48.688   2.1484 -1.946407 2.769849 
1 1 1   -7   21   30 o   52.875   1.3370   28.393   0.9797   31.043   1.8217   25.310   2.1197   55.606   1.6380   50.144   2.1136 5.461708 2.674036 
1 1 1   -7   21   31 f   22.468   2.7566   5.2817   0.8050   5.3053   1.3517   5.2470   1.9907   22.851   2.9576   22.085   4.6526 0.7660427 5.513102 
1 1 1   -7   21   32 o   15.547   3.4047   2.4543   0.8868   3.6280   1.6712   1.1274   1.8893   18.273   4.5780   12.822   5.0407 5.451397 6.809335 
1 1 1   -7   21   33 o   44.060   1.4258   19.605   0.8875   18.466   1.7142   20.828   1.8401   42.737   2.0055   45.383   2.0273 -2.646053 2.851680 
1 1 1   -7   21   34 o   54.066   1.4684   28.785   1.0942   22.456   1.8647   37.773   2.6481   47.108   1.9792   61.024   2.1697 -13.91630 2.936766 
1 1 1   -7   21   35 o   26.522   2.5508   7.5702   0.9032   9.0716   1.7357   5.9412   1.8831   29.677   2.9243   23.368   4.1803 6.308525 5.101617 
1 1 1   -7   21   36 o   54.162   1.5441   29.288   1.1594   22.552   2.0214   38.348   2.7187   47.032   2.1489   61.292   2.2178 -14.26004 3.088176 
1 1 1   -7   21   37 o   57.279   1.5737   33.617   1.2733   35.138   2.5313   32.078   2.5620   58.623   2.1590   55.936   2.2902 2.687309 3.147400 
1 1 1   -7   21   38 o   9.3548   2.9847  -0.5307   0.8173   0.0246   1.3425  -1.3947   2.0890   9.1425   3.9658   9.5671   4.4617 -0.4245272 5.969415 
1 1 1   -7   21   39 o   37.838   2.0017   14.493   1.0063   12.343   1.6128   18.060   2.6757   34.540   2.3347   41.137   3.2522 -6.597027 4.003483 
1 1 1   -7   21   40 o   28.193   2.3451   8.5253   0.9279   7.0349   1.7572   10.193   1.9661   25.510   3.4441   30.875   3.1839 -5.365231 4.690300 
1 1 1   -7   21   41 o   13.142   3.5641   1.8166   0.9299   2.0091   1.7357   1.5944   2.0029   13.401   4.9288   12.882   5.1497 0.5195980 7.128242 
1 1 1   -7   22    1 o  298.571   3.8855  891.503   16.348  860.089   30.864  926.880   34.757  293.013   5.2667  304.129   5.7141 -11.11673 7.771067 
1 1 1   -7   22    2 o  126.851   1.9784  158.874   3.5045  136.544   6.2423  187.456   7.9903  116.825   2.6716  136.877   2.9188 -20.05186 3.956882 
1 1 1   -7   22    3 o  105.468   1.8854  110.369   2.7826  122.597   6.2392  100.525   5.0227  110.695   2.8182  100.241   2.5053 10.45325 3.770800 
1 1 1   -7   22    4 o  211.303   2.7144  447.039   8.1085  431.947   16.183  462.194   16.251  207.725   3.8954  214.882   3.7814 -7.156326 5.428855 
1 1 1   -7   22    5 o  262.796   3.4738  689.797   12.858  731.406   27.540  653.359   24.118  270.190   5.0965  255.402   4.7216 14.78827 6.947519 
1 1 1   -7   22    6 o  379.334   3.7371  1447.92   19.703  1499.06   36.038  1386.23   43.469  386.847   4.6579  371.821   5.8454 15.02527 7.474236 
1 1 1   -7   22    7 o  120.837   1.4130  145.077   2.2462  141.604   3.6587  150.602   5.8184  118.985   1.5375  122.690   2.3712 -3.704597 2.826006 
1 1 1   -7   22    8 o  277.905   2.9129  784.767   10.587  824.850   17.566  723.962   26.647  287.069   3.0595  268.740   4.9577 18.32953 5.825716 
1 1 1   -7   22    9 o  128.237   1.8216  163.650   3.0955  160.205   5.0934  168.988   7.8920  126.544   2.0125  129.930   3.0370 -3.386200 3.643271 
1 1 1   -7   22   10 o   42.300   1.1301   16.275   0.6160   11.308   0.9308   25.995   1.8217   33.624   1.3842   50.976   1.7868 -17.35252 2.260219 
1 1 1   -7   22   11 o  182.674   2.2388  327.234   4.9712  312.708   7.4619  356.226   14.893  176.788   2.1104  188.561   3.9491 -11.77322 4.477665 
1 1 1   -7   22   12 o   86.931   1.3992   75.048   1.5475   73.507   2.4330   77.740   4.2516   85.725   1.4191   88.137   2.4120 -2.411858 2.798460 
1 1 1   -7   22   13 o  139.554   1.7224  194.966   3.1408  195.133   5.1149  194.700   8.1377  139.657   1.8312  139.451   2.9178 0.2059326 3.444818 
1 1 1   -7   22   14 o   87.044   1.3028   77.313   1.5069   83.850   2.5835   68.165   3.6157   91.556   1.4109   82.532   2.1905 9.024002 2.605571 
1 1 1   -7   22   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   22   17 o  164.175   1.7211  269.612   3.9877  264.613   7.6462  275.060   8.3343  162.591   2.3514  165.758   2.5140 -3.167389 3.442249 
1 1 1   -7   22   18 o  191.510   2.0270  366.914   5.4753  357.664   10.432  377.131   11.523  188.983   2.7602  194.036   2.9693 -5.052856 4.054052 
1 1 1   -7   22   19 o  138.795   1.5686  192.818   3.0765  204.844   6.2607  181.199   6.0488  143.052   2.1883  134.539   2.2480 8.513062 3.137174 
1 1 1   -7   22   20 o   84.370   1.7295   71.237   2.9184   71.237   2.9184  ?   ?    84.370   1.7295  ?   ?       ?      ? 
1 1 1   -7   22   21 o  130.202   2.0763  169.746   5.4067  169.746   5.4067  ?   ?   130.202   2.0763  ?   ?       ?      ? 
1 1 1   -7   22   22 o   82.836   2.6720   0.0000   0.0000  ?   ?    68.819   4.4267  ?   ?    82.836   2.6720      ?      ? 
1 1 1   -7   22   23 o   20.974   2.0413   4.6213   0.5544   5.3791   0.9923   3.6618   1.2564   23.166   2.1416   18.781   3.4757 4.384478 4.082523 
1 1 1   -7   22   24 o   34.981   1.5347   12.194   0.7490   15.575   1.6435   9.3634   1.3763   39.411   2.0851   30.551   2.2524 8.860270 3.069374 
1 1 1   -7   22   25 o   65.916   1.2582   43.685   1.1674   46.713   2.2764   40.498   2.3962   68.277   1.6670   63.555   1.8851 4.721909 2.516449 
1 1 1   -7   22   26 o  164.731   1.8254  272.924   4.2455  297.372   8.6938  249.591   8.2975  171.960   2.5278  157.502   2.6341 14.45782 3.650804 
1 1 1   -7   22   27 o   35.624   1.5892   12.697   0.7964   10.903   1.4899   14.758   1.7111   32.932   2.2621   38.317   2.2328 -5.385345 3.178489 
1 1 1   -7   22   28 o   15.259   2.9572   2.4593   0.6674   2.9522   1.1858   1.8248   1.5268   16.735   3.6442   13.783   4.6583 2.952369 5.914432 
1 1 1   -7   22   29 o   38.348   1.4591   14.745   0.7860   14.119   1.4561   15.480   1.7080   37.478   1.9426   39.217   2.1777 -1.738819 2.918214 
1 1 1   -7   22   30 o   13.937   3.2296   1.5416   0.8061  -0.0092   1.4254   3.5604   1.8555   9.6630   4.1366   18.210   4.9610 -8.547289 6.459286 
1 1 1   -7   22   31 o   28.035   2.0008   7.9150   0.7752   10.813   1.7357   5.5757   1.4008   32.660   2.6572   23.410   2.9920 9.250320 4.001576 
1 1 1   -7   22   32 o   50.672   1.6796   26.309   1.1718   28.536   2.1381   23.608   2.5928   53.165   2.0108   48.178   2.6908 4.987583 3.359151 
1 1 1   -7   22   33 o   64.669   1.4285   42.557   1.2948   48.482   2.5682   36.532   2.6112   69.295   1.8531   60.044   2.1744 9.251480 2.856921 
1 1 1   -7   22   34 o   46.581   1.6866   22.248   1.0996   25.421   2.1719   18.994   2.2272   50.040   2.1701   43.121   2.5825 6.919411 3.373249 
1 1 1   -7   22   35 o   16.581   3.1452   2.8609   0.9056   0.2304   1.8862   5.2900   1.7418   11.142   4.7637   22.019   4.1080 -10.87743 6.290342 
1 1 1   -7   22   36 o   39.422   1.9585   16.041   1.0887   17.974   2.2702   14.260   2.0920   41.723   2.7206   37.120   2.8179 4.602333 3.916908 
1 1 1   -7   22   37 o   15.044   3.0356   2.3110   0.7219   0.8387   1.2472   4.3346   1.7142   10.511   4.1042   19.577   4.4739 -9.065683 6.071233 
1 1 1   -7   22   38 o   10.503   3.2035   0.2681   0.8359   0.2058   1.4254   0.3564   2.0214   9.6592   4.1358   11.347   4.8935 -1.688269 6.407084 
1 1 1   -7   22   39 o   20.569   2.9193   4.7897   0.8339   3.7110   1.5698   6.0119   1.7787   17.767   4.4283   23.371   3.8053 -5.603666 5.838683 
1 1 1   -7   22   40 o   19.906   3.3815   4.8561   0.9608   6.0826   1.8493   3.5297   1.9999   22.981   4.1780   16.832   5.3181 6.148846 6.762947 
1 1 1   -7   22   41 o   25.039   3.2615   7.4465   1.1273   7.9380   2.2272   6.9427   2.2825   26.299   4.2344   23.778   4.9618 2.520428 6.522973 
1 1 1   -7   23    1 o  218.979   2.9050  479.972   8.9786  475.514   17.277  484.795   18.693  217.931   3.9639  220.027   4.2479 -2.096588 5.810066 
1 1 1   -7   23    2 o  119.038   2.0238  140.643   3.3792  125.623   6.1532  158.939   7.4957  112.049   2.7458  126.027   2.9738 -13.97869 4.047584 
1 1 1   -7   23    3 o  281.409   3.7380  792.449   14.855  744.348   28.548  844.633   30.972  272.525   5.2377  290.292   5.3346 -17.76666 7.476057 
1 1 1   -7   23    4 o   65.576   1.6936   42.566   1.5514   33.617   2.8109   53.588   3.4621   57.966   2.4246   73.186   2.3653 -15.22079 3.387231 
1 1 1   -7   23    5 o  103.322   1.8943  106.462   2.7337  102.955   4.9613  110.767   6.0887  101.439   2.4454  105.206   2.8937 -3.766693 3.788637 
1 1 1   -7   23    6 o  160.467   1.7099  257.981   3.8727  269.519   7.6155  246.042   7.8797  164.126   2.3200  156.809   2.5125 7.318085 3.419817 
1 1 1   -7   23    7 o  238.052   2.3443  573.535   7.3659  597.331   12.316  538.122   18.328  244.321   2.5204  231.782   3.9536 12.53912 4.688642 
1 1 1   -7   23    8 o  145.936   1.8428  209.282   3.5473  195.785   5.7293  231.226   9.3143  139.890   2.0478  151.982   3.0643 -12.09126 3.685544 
1 1 1   -7   23    9 o  224.754   2.4540  504.720   6.9950  501.620   11.016  510.111   19.163  223.890   2.4602  225.619   4.2468 -1.729263 4.907923 
1 1 1   -7   23   10 o   40.318   1.1042   16.689   0.5778   18.205   0.9646   14.426   1.4408   42.664   1.1305   37.973   1.8971 4.690308 2.208374 
1 1 1   -7   23   11 o  179.350   2.1760  313.796   4.6878  297.308   6.9581  347.842   14.368  172.380   2.0182  186.321   3.8556 -13.94157 4.351926 
1 1 1   -7   23   12 f  128.193   1.5903  165.372   2.7111  169.095   4.5466  159.873   6.7154  130.008   1.7486  126.378   2.6569 3.630821 3.180640 
1 1 1   -7   23   13 o  246.164   2.5536  615.738   8.3131  649.979   14.008  565.758   20.447  254.802   2.7489  237.525   4.3042 17.27652 5.107103 
1 1 1   -7   23   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   23   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   23   16 o  250.213   2.7220  632.333   8.5676  644.852   13.508  610.621   23.427  253.788   2.6612  246.638   4.7493 7.149475 5.444039 
1 1 1   -7   23   17 o   71.662   1.2026   51.135   1.1916   49.413   2.1012   53.391   2.7525   70.280   1.4949   73.045   1.8841 -2.765350 2.405135 
1 1 1   -7   23   18 o   62.558   1.2020   39.098   1.0613   37.531   2.0275   40.821   2.2272   61.245   1.6552   63.872   1.7435 -2.626213 2.404084 
1 1 1   -7   23   19 o   57.991   1.2177   34.141   0.9761   42.805   1.9661   25.599   1.9384   65.408   1.5029   50.573   1.9165 14.83480 2.435488 
1 1 1   -7   23   20 o   59.465   1.2091   35.518   1.0090   37.435   1.9231   33.402   2.1228   61.163   1.5721   57.767   1.8373 3.396343 2.418121 
1 1 1   -7   23   21 o  106.828   2.1107  114.510   3.1849  122.994   6.4696  106.285   6.2730  110.733   2.9213  102.924   3.0474 7.809792 4.221441 
1 1 1   -7   23   22 o   16.001   2.1517   2.6491   0.4602   2.8078   0.8079   2.4392   1.0691   16.733   2.4142   15.269   3.5625 1.464615 4.303464 
1 1 1   -7   23   23 o   30.907   1.7115   9.8761   0.7150   13.068   1.4193   6.6355   1.4408   36.111   1.9651   25.703   2.8027 10.40802 3.423010 
1 1 1   -7   23   24 o   71.373   1.1964   50.970   1.1930   63.891   2.5528   39.635   2.2395   79.860   1.5983   62.886   1.7806 16.97420 2.392728 
1 1 1   -7   23   25 f  103.202   1.4161  107.146   2.0439  110.423   3.8062  103.345   4.4145  104.942   1.8135  101.463   2.1754 3.478500 2.832153 
1 1 1   -7   23   26 f   79.107   1.3167   62.971   1.4570   65.111   2.7187   60.500   3.1396   80.583   1.6869   77.631   2.0221 2.951378 2.633361 
1 1 1   -7   23   27 o  113.501   1.5264  129.496   2.4493  129.141   4.8200  129.863   4.9797  113.352   2.1261  113.651   2.1908 -0.2985992 3.052853 
1 1 1   -7   23   28 o   67.101   1.3514   45.488   1.2712   49.862   2.4607   40.815   2.6296   70.482   1.7456   63.721   2.0634 6.760876 2.702730 
1 1 1   -7   23   29 o   13.122   2.9277   1.0823   0.6711  -0.5161   1.0721   3.7571   1.7940   7.5250   3.3878   18.719   4.7757 -11.19442 5.855309 
1 1 1   -7   23   30 f   26.556   2.4113   8.0100   0.7618   11.563   1.4316   3.9690   1.6282   33.871   2.1133   19.242   4.3348 14.62879 4.822511 
1 1 1   -7   23   31 o   9.7060   3.0118  -0.1730   0.7364  -0.0461   1.1796  -0.3840   1.9599   8.7055   3.7460   10.707   4.7170 -2.001036 6.023530 
1 1 1   -7   23   32 o   40.146   1.6072   16.110   0.8875   14.733   1.5268   18.020   2.1197   38.186   1.9991   42.105   2.5171 -3.918877 3.214422 
1 1 1   -7   23   33 o   16.390   3.5102   2.8122   0.8654   1.9784   1.4715   4.0028   2.1012   13.847   4.5732   18.932   5.3264 -5.085225 7.020315 
1 1 1   -7   23   34 o   17.735   3.5169   3.3475   0.9301   1.9323   1.6067   5.2931   2.2088   13.816   4.7744   21.654   5.1651 -7.838687 7.033731 
1 1 1   -7   23   35 o   15.302   3.5741   2.3543   0.9695   0.8602   1.8985   3.9137   1.9814   12.107   4.9447   18.498   5.1621 -6.390428 7.148212 
1 1 1   -7   23   36 o   8.7694   2.7158  -0.1874   0.6471   0.2488   1.3486  -0.5898   1.2442   9.6089   4.0649   7.9299   3.6026 1.679023 5.431595 
1 1 1   -7   23   37 o   47.781   1.5466   23.383   1.0323   23.359   1.8954   23.412   2.2671   47.857   1.9803   47.706   2.3762 0.1511955 3.093187 
1 1 1   -7   23   38 o   13.107   3.4425   1.7188   0.8585   2.1504   1.7357   1.2964   1.6988   14.009   4.9505   12.206   4.7850 1.802828 6.884979 
1 1 1   -7   23   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   23   40 o   16.256   3.8342   3.2678   1.0306   2.4607   1.8708   4.2578   2.2948   14.434   5.1357   18.078   5.6946 -3.643640 7.668334 
1 1 1   -7   23   41 o   16.891   4.4191   3.7553   1.4724   1.9231   2.8877   5.6617   3.0044   14.075   5.9509   19.708   6.5346 -5.633201 8.838231 
1 1 1   -7   24    1 o  125.604   1.9715  157.668   3.4973  149.963   6.7277  166.011   7.2837  122.414   2.7479  128.795   2.8276 -6.380745 3.942923 
1 1 1   -7   24    2 o  141.419   2.0771  194.404   3.9979  165.270   6.6447  238.408   10.036  128.515   2.5852  154.324   3.2517 -25.80896 4.154110 
1 1 1   -7   24    3 o  129.292   2.1213  167.212   3.8764  173.414   7.9657  161.332   7.5510  131.626   3.0259  126.959   2.9738 4.666069 4.242563 
1 1 1   -7   24    4 o   59.634   1.5749   35.585   1.3278   36.649   2.6665   34.529   2.6450   60.523   2.2029   58.746   2.2512 1.776974 3.149703 
1 1 1   -7   24    5 o  278.667   3.7769  778.363   14.869  802.332   30.769  755.948   28.775  282.800   5.4401  274.535   5.2408 8.264557 7.553813 
1 1 1   -7   24    6 o  297.404   3.8668  885.973   23.000  885.973   23.000  ?   ?   297.404   3.8668  ?   ?       ?      ? 
1 1 1   -7   24    7 o   90.768   1.0808   82.021   1.3182   80.324   2.2118   84.526   3.2625   89.615   1.2341   91.921   1.7746 -2.305779 2.161510 
1 1 1   -7   24    8 o  112.661   1.3719  129.814   2.1140  152.743   3.9629  103.597   4.5312  123.570   1.6035  101.752   2.2266 21.81788 2.743883 
1 1 1   -7   24    9 o  107.908   1.4651  115.490   2.0521  112.303   3.2870  120.785   5.4620  105.957   1.5511  109.859   2.4859 -3.901802 2.930157 
1 1 1   -7   24   10 o  149.951   1.8175  220.964   3.4545  210.180   5.3668  240.445   9.6952  144.942   1.8514  154.960   3.1283 -10.01775 3.635079 
1 1 1   -7   24   11 o   74.947   1.2544   57.476   1.1856   61.068   1.9016   51.527   3.1488   78.138   1.2168   71.757   2.1941 6.380699 2.508891 
1 1 1   -7   24   12 o   90.845   1.4121   80.672   1.6899   74.127   2.7126   91.487   4.4820   86.081   1.5756   95.609   2.3439 -9.528191 2.824276 
1 1 1   -7   24   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   24   14 o  109.097   2.6201  119.138   5.7170  119.138   5.7170  ?   ?   109.097   2.6201  ?   ?       ?      ? 
1 1 1   -7   24   15 o  112.628   1.7133  128.112   2.3926  130.907   3.7263  123.098   6.6847  114.389   1.6288  110.866   3.0148 3.523544 3.426618 
1 1 1   -7   24   16 o   80.036   1.3552   65.174   1.4673   71.012   2.5897   57.542   3.3853   84.250   1.5369   75.821   2.2325 8.429207 2.710335 
1 1 1   -7   24   17 o  175.684   2.1366  310.698   4.8603  315.482   7.8735  302.982   12.700  177.532   2.2175  173.835   3.6528 3.696945 4.273187 
1 1 1   -7   24   18 o  202.726   2.0450  410.382   5.8358  387.453   10.899  436.807   12.561  196.667   2.7710  208.785   3.0082 -12.11821 4.089991 
1 1 1   -7   24   19 o   15.641   2.4982   2.5231   0.5366   2.0582   0.9738   3.0935   1.1950   14.045   3.4801   17.237   3.5853 -3.191431 4.996477 
1 1 1   -7   24   20 o  158.173   1.8766  250.890   4.1938  256.859   8.2606  244.734   8.5186  160.095   2.5799  156.251   2.7259 3.843979 3.753221 
1 1 1   -7   24   21 o  128.938   1.5245  166.428   2.7774  175.758   5.7354  157.667   5.3852  132.437   2.1653  125.438   2.1466 6.998756 3.049003 
1 1 1   -7   24   22 o  130.290   1.6028  170.211   2.9525  170.143   5.9812  170.278   5.8307  130.260   2.2959  130.320   2.2370 -0.6077576E-01 3.205524 
1 1 1   -7   24   23 o   61.991   1.3059   38.247   1.1377   33.187   2.0982   44.240   2.4852   57.545   1.8231   66.436   1.8704 -8.891476 2.611895 
1 1 1   -7   24   24 o  100.531   1.3525  101.331   1.9186  101.099   3.6925  101.582   3.9936  100.421   1.8385  100.640   1.9841 -0.2183609 2.704966 
1 1 1   -7   24   25 o   62.034   1.2332   38.690   1.0746   44.968   2.1995   32.692   2.1012   66.978   1.6420   57.091   1.8403 9.886684 2.466314 
1 1 1   -7   24   26 o   8.8156   2.6660  -0.1872   0.6144   0.4301   1.1581  -0.8847   1.3087   9.6521   3.8920   7.9791   3.6446 1.673071 5.332055 
1 1 1   -7   24   27 o  115.626   1.5015  134.449   2.4534  137.957   4.8507  130.858   4.9643  117.168   2.0700  114.085   2.1757 3.083763 3.003092 
1 1 1   -7   24   28 o   37.068   1.7770   13.829   0.9297   12.647   1.7787   15.123   1.9476   35.412   2.5114   38.723   2.5148 -3.311085 3.554095 
1 1 1   -7   24   29 o   16.499   3.0423   2.7722   0.6893   2.0613   1.1305   3.8830   1.7664   13.984   3.8981   19.015   4.6720 -5.031420 6.084651 
1 1 1   -7   24   30 o   9.6463   2.7025   0.3328   0.5776  -0.4147   1.0875   1.1796   1.2319   7.7310   3.4483   11.562   4.1620 -3.830545 5.404902 
1 1 1   -7   24   31 o   34.812   2.1186   12.257   1.0172   8.5033   1.8309   16.948   2.2886   28.825   3.1759   40.798   2.8048 -11.97251 4.237124 
1 1 1   -7   24   32 o   17.961   3.3451   3.5415   0.8581   3.3546   1.6128   3.7540   1.8340   17.489   4.5632   18.433   4.8923 -0.9436302 6.690107 
1 1 1   -7   24   33 o   31.148   1.9762   9.9507   0.8628   9.7782   1.8555   10.101   1.6128   30.837   3.0086   31.460   2.5633 -0.6234589 3.952453 
1 1 1   -7   24   34 o   17.589   3.7567   3.4048   1.0049   2.5774   1.7879   4.4667   2.2948   15.447   5.0410   19.731   5.5713 -4.283731 7.513342 
1 1 1   -7   24   35 o   15.787   3.5114   2.7238   0.8437   2.8631   1.3302   2.4822   2.3071   16.047   4.1230   15.526   5.6852 0.5210066 7.022851 
1 1 1   -7   24   36 o   36.216   1.7042   13.593   0.8436   14.319   1.4991   12.660   1.9292   37.483   1.9998   34.948   2.7601 2.534088 3.408398 
1 1 1   -7   24   37 o   16.041   3.6673   2.9165   0.9982   4.0950   1.9692   1.7050   2.0244   18.569   5.1338   13.512   5.2385 5.056680 7.334679 
1 1 1   -7   24   38 o   24.097   2.7089   6.3115   0.8932   5.1179   1.5852   7.8520   2.0459   21.389   3.8455   26.805   3.8164 -5.416155 5.417821 
1 1 1   -7   24   39 o   21.397   3.0833   5.2994   0.9009   4.6879   1.7510   5.9474   1.8555   20.010   4.4868   22.784   4.2303 -2.774628 6.166616 
1 1 1   -7   24   40 o   23.314   3.1542   6.4828   0.9947   5.1947   2.1320   7.6093   1.8647   20.326   5.2182   26.301   3.5449 -5.974812 6.308398 
1 1 1   -7   25    1 o   52.125   1.7437   27.161   1.2840   28.216   2.6634   26.180   2.4791   53.100   2.5079   51.149   2.4234 1.951160 3.487485 
1 1 1   -7   25    2 o  174.382   2.5746  305.193   6.3238  319.217   12.245  290.215   13.077  178.548   3.4290  170.215   3.8415 8.332916 5.149281 
1 1 1   -7   25    3 o   64.838   1.7914   42.122   1.6378   46.611   3.3239   37.761   3.2287   68.250   2.4351   61.426   2.6281 6.823696 3.582832 
1 1 1   -7   25    4 o   95.266   2.0140   90.839   2.7131   91.162   5.4804   90.523   5.3729   95.433   2.8714   95.099   2.8249 0.3335876 4.027991 
1 1 1   -7   25    5 o  114.589   2.1578  131.376   3.4947  124.938   6.8260  138.129   7.1608  111.714   3.0551  117.464   3.0481 -5.749802 4.315625 
1 1 1   -7   25    6 f  206.621   2.8888  427.358   11.938  427.358   11.938  ?   ?   206.621   2.8888  ?   ?       ?      ? 
1 1 1   -7   25    7 o  115.516   1.2379  135.590   1.9665  152.178   3.6342  116.029   4.2854  123.343   1.4732  107.690   1.9897 15.65348 2.475737 
1 1 1   -7   25    8 o  123.933   1.4383  152.313   2.3031  148.172   3.6710  159.286   6.1809  121.707   1.5081  126.158   2.4497 -4.450706 2.876679 
1 1 1   -7   25    9 o  157.875   1.8607  250.497   3.8621  254.137   6.3652  244.881   9.8212  159.372   1.9970  156.379   3.1402 2.993591 3.721375 
1 1 1   -7   25   10 o   54.398   1.1328   27.358   0.7551   22.659   1.1059   37.475   2.3808   47.597   1.1618   61.200   1.9451 -13.60320 2.265631 
1 1 1   -7   25   11 o  101.529   1.3947  103.420   1.8682  104.451   3.0874  101.840   4.7309  102.184   1.5107  100.874   2.3449 1.309830 2.789438 
1 1 1   -7   25   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   25   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   25   14 o   62.551   1.2633   37.944   1.0006   34.849   1.5391   43.696   2.8600   59.024   1.3038   66.077   2.1642 -7.052799 2.526529 
1 1 1   -7   25   15 o   83.885   1.3558   69.809   1.4209   68.315   2.1965   72.545   4.0243   82.639   1.3290   85.130   2.3636 -2.490120 2.711626 
1 1 1   -7   25   16 o  179.245   2.1907  321.966   5.0348  322.191   8.0333  321.589   13.489  179.409   2.2388  179.081   3.7662 0.3281097 4.381402 
1 1 1   -7   25   17 o  143.259   1.9354  202.501   3.4944  194.623   5.4159  216.828   9.8488  139.450   1.9419  147.069   3.3484 -7.619614 3.870725 
1 1 1   -7   25   18 o  100.828   1.5526   99.749   1.9063   95.392   2.8662  108.402   5.6924   97.641   1.4677  104.014   2.7364 -6.373238 3.105127 
1 1 1   -7   25   19 o  139.317   1.6989  193.778   3.3162  186.344   6.0795  202.700   7.2960  136.404   2.2285  142.229   2.5649 -5.825104 3.397745 
1 1 1   -7   25   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   25   21 o  100.844   1.3697  101.960   1.9509  104.955   3.8369   98.863   3.9690  102.358   1.8743   99.331   1.9979 3.026764 2.739418 
1 1 1   -7   25   22 o   89.135   1.4129   79.607   1.7782   86.704   3.6526   72.874   3.4652   93.008   1.9636   85.261   2.0321 7.746834 2.825813 
1 1 1   -7   25   23 o   54.654   1.3303   30.143   1.0137   32.256   1.8985   27.722   2.1750   56.737   1.6731   52.571   2.0686 4.166641 2.660506 
1 1 1   -7   25   24 f   77.458   1.3674   59.976   1.4875   57.207   2.7494   63.240   3.2410   75.530   1.8201   79.385   2.0413 -3.854820 2.734879 
1 1 1   -7   25   25 o   81.904   1.3452   67.362   1.5567   70.066   3.0935   64.623   3.1334   83.568   1.8509   80.241   1.9525 3.326782 2.690375 
1 1 1   -7   25   26 o   37.224   1.5931   13.601   0.8080   11.882   1.3517   16.156   2.0091   34.396   1.9649   40.052   2.5081 -5.655853 3.186122 
1 1 1   -7   25   27 o   26.530   2.4326   7.1067   0.9080   6.1286   1.6988   8.2299   1.9507   24.577   3.4561   28.484   3.4242 -3.907011 4.865196 
1 1 1   -7   25   28 o   25.369   2.5518   6.7534   0.8605   7.5418   1.5698   5.7969   1.9046   27.299   2.8752   23.439   4.2165 3.860325 5.103503 
1 1 1   -7   25   29 o   43.272   1.5389   18.866   0.9378   21.633   1.9538   16.312   1.8033   46.331   2.1085   40.212   2.2422 6.119423 3.077857 
1 1 1   -7   25   30 o   15.769   3.6056   2.5597   0.9015   2.3316   1.6005   2.8539   2.0644   14.973   4.7603   16.565   5.4167 -1.591914 7.211203 
1 1 1   -7   25   31 o   52.938   1.6383   28.314   1.2226   26.330   2.3040   30.557   2.6051   50.986   2.2594   54.891   2.3729 -3.904568 3.276568 
1 1 1   -7   25   32 o   52.770   1.6707   28.042   1.2311   21.863   2.2456   35.540   2.7249   46.371   2.4214   59.169   2.3026 -12.79731 3.341421 
1 1 1   -7   25   33 f   19.838   2.7508   4.3478   0.7574   2.1443   1.4715   6.6847   1.5606   14.216   4.5690   25.461   3.0646 -11.24542 5.501575 
1 1 1   -7   25   34 o   12.773   2.7252   1.1984   0.7102   3.2870   1.3056  -1.2933   1.5575   17.326   3.8669   8.2205   3.8410 9.105247 5.450317 
1 1 1   -7   25   35 f   52.537   1.7635   28.357   1.2635   28.272   2.1903   28.474   2.9860   52.661   2.0797   52.412   2.8485 0.2482567 3.526922 
1 1 1   -7   25   36 f   46.543   1.9096   22.290   1.2451   20.779   2.2671   24.131   2.7617   44.903   2.5245   48.183   2.8659 -3.280140 3.819186 
1 1 1   -7   25   37 o   13.599   3.6114   1.7212   0.9623   2.3716   1.5421   0.6420   2.5590   14.454   4.6805   12.745   5.5010 1.709900 7.222775 
1 1 1   -7   25   38 o   34.135   1.8151   12.229   0.8708   13.873   1.7572   10.614   1.7265   36.508   2.4066   31.762   2.7179 4.746630 3.630185 
1 1 1   -7   25   39 o   10.410   3.3185  -0.4284   1.0482  -1.2657   2.1842   0.3441   2.0152   9.7199   4.5443   11.100   4.8373 -1.379689 6.637013 
1 1 1   -7   25   40 o   31.173   2.0381   10.429   0.8837   10.946   1.6374   9.8242   1.9200   32.238   2.5395   30.107   3.1886 2.130838 4.076291 
1 1 1   -7   26    1 o  248.314   3.4521  619.065   12.102  662.169   24.253  576.135   24.155  256.975   4.7190  239.654   5.0396 17.32074 6.904102 
1 1 1   -7   26    2 o  210.158   3.0060  442.232   8.9257  424.913   17.274  460.750   18.469  205.910   4.1945  214.405   4.3070 -8.495026 6.012001 
1 1 1   -7   26    3 o   40.738   1.8093   16.956   1.0051   19.338   1.8401   14.088   2.2149   43.963   2.0928   37.514   2.9521 6.449440 3.618689 
1 1 1   -7   26    4 o   56.313   1.8755   31.685   1.4912   34.287   3.1119   29.292   2.8631   58.528   2.6585   54.097   2.6462 4.430882 3.751024 
1 1 1   -7   26    5 o  141.972   2.4338  201.629   4.8798  210.281   10.165  193.640   9.3850  144.894   3.5078  139.051   3.3747 5.843002 4.867557 
1 1 1   -7   26    6 f  208.785   3.2179  436.525   13.437  436.525   13.437  ?   ?   208.785   3.2179  ?   ?       ?      ? 
1 1 1   -7   26    7 o  132.048   1.3880  174.274   2.4663  173.439   4.1687  175.485   6.0395  131.673   1.5830  132.422   2.2804 -0.7493286 2.775983 
1 1 1   -7   26    8 o  103.152   1.2719  105.324   1.7395  101.112   2.8477  111.934   4.4698  100.540   1.4162  105.765   2.1131 -5.224983 2.543769 
1 1 1   -7   26    9 f   98.957   1.3199   97.383   1.7513   94.873   2.9245  101.130   4.3653   97.386   1.5015  100.528   2.1712 -3.141800 2.639821 
1 1 1   -7   26   10 o   49.868   1.7587   24.880   1.7541   24.880   1.7541  ?   ?    49.868   1.7587  ?   ?       ?      ? 
1 1 1   -7   26   11 o   40.056   4.0340   16.082   3.2317   16.082   3.2317  ?   ?    40.056   4.0340  ?   ?       ?      ? 
1 1 1   -7   26   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   26   13 o  177.577   2.0763  310.974   4.6672  298.291   7.2591  333.812   13.071  172.646   2.1023  182.507   3.5810 -9.860840 4.152544 
1 1 1   -7   26   14 o  124.076   1.7122  148.807   2.6050  137.318   3.9014  171.894   7.8397  117.153   1.6651  131.000   2.9923 -13.84682 3.424367 
1 1 1   -7   26   15 o   99.278   1.6087   93.752   1.9978   82.170   3.0075  116.668   5.9505   90.623   1.6593  107.933   2.7566 -17.30987 3.217447 
1 1 1   -7   26   16 o   87.287   1.4917   78.581   1.7139   88.280   2.9491   65.123   4.0919   93.932   1.5698   80.643   2.5371 13.28970 2.983451 
1 1 1   -7   26   17 o   50.898   1.4556   26.378   0.9453   27.706   1.5268   24.220   2.4822   52.623   1.4507   49.173   2.5239 3.449211 2.911108 
1 1 1   -7   26   18 o   39.533   1.7066   16.704   0.8270   19.621   1.3548   12.134   2.1228   44.280   1.5298   34.786   3.0511 9.493599 3.413128 
1 1 1   -7   26   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   26   20 o  101.122   1.4314  102.485   2.0403  103.044   3.9045  101.874   4.2731  101.420   1.9249  100.824   2.1191 0.5966187 2.862857 
1 1 1   -7   26   21 o  139.924   1.5925  196.364   3.1469  197.185   6.1163  195.493   6.4819  140.238   2.1807  139.610   2.3214 0.6276855 3.185047 
1 1 1   -7   26   22 o   61.202   1.2837   37.444   1.0970   36.489   1.9937   38.612   2.4392   60.349   1.6518   62.055   1.9653 -1.706085 2.567308 
1 1 1   -7   26   23 o  111.314   1.5846  124.394   2.4945  124.548   4.9951  124.241   4.9828  111.383   2.2423  111.246   2.2395 0.1369095 3.169142 
1 1 1   -7   26   24 o   89.166   1.3921   79.547   1.7466   75.783   3.2594   83.893   3.7632   86.914   1.8751   91.417   2.0583 -4.502579 2.784289 
1 1 1   -7   26   25 o   71.301   1.3742   51.079   1.3825   52.015   2.6788   50.080   2.8570   71.989   1.8606   70.613   2.0230 1.375633 2.748472 
1 1 1   -7   26   26 o   65.874   1.3818   43.585   1.2871   43.367   2.5897   43.801   2.5590   65.708   1.9706   66.040   1.9374 -0.3322220 2.763522 
1 1 1   -7   26   27 o   99.631   1.4809   99.904   2.0843  101.656   4.0858   98.080   4.2547  100.541   2.0319   98.722   2.1549 1.818718 2.961785 
1 1 1   -7   26   28 o   16.533   2.5299   3.0050   0.6121   4.6172   1.1428   1.1459   1.3179   21.368   2.6740   11.698   4.2956 9.670292 5.059843 
1 1 1   -7   26   29 o   28.944   1.8542   8.5367   0.7479   9.0624   1.3947   7.9288   1.6128   29.950   2.3284   27.938   2.8864 2.012163 3.708493 
1 1 1   -7   26   30 o   61.067   1.4481   37.444   1.2444   33.500   2.3101   42.049   2.6972   57.613   2.0049   64.522   2.0902 -6.908524 2.896257 
1 1 1   -7   26   31 o   59.421   1.5897   35.800   1.3352   34.062   2.6296   37.592   2.7126   57.949   2.2689   60.893   2.2273 -2.944134 3.179461 
1 1 1   -7   26   32 o   47.699   1.4852   23.112   0.9984   25.255   1.9937   20.963   1.9999   49.949   1.9957   45.449   2.2001 4.500584 2.970459 
1 1 1   -7   26   33 o   31.513   2.1578   9.9604   0.8992   8.8781   1.4438   11.747   2.3839   29.487   2.4482   33.538   3.5539 -4.051151 4.315592 
1 1 1   -7   26   34 o   34.481   1.8287   12.185   0.8668   11.941   1.5176   12.509   2.0214   34.205   2.2184   34.758   2.9078 -0.5531883 3.657386 
1 1 1   -7   26   35 o   11.596   3.1735   0.1624   0.8612   2.7341   1.9077  -1.9538   1.5698   15.622   5.2071   7.5712   3.6290 8.050480 6.346972 
1 1 1   -7   26   36 o   8.7886   2.9619  -2.1195   1.0033  -2.3992   1.8340  -1.7818   2.2149   8.0066   3.8583   9.5705   4.4949 -1.563890 5.923734 
1 1 1   -7   26   37 o   16.373   3.9432   3.0653   1.0465   2.2088   1.7265   4.3837   2.6573   14.115   4.9423   18.631   6.1455 -4.515451 7.886334 
1 1 1   -7   26   38 o   15.449   3.6077   2.5546   1.0362   4.7339   2.1228   0.4762   2.0244   19.539   5.2988   11.358   4.8975 8.181796 7.215438 
1 1 1   -7   26   39 o   17.856   4.0038   4.0860   1.1183   3.3792   1.9937   4.9889   2.5467   16.400   5.3230   19.311   5.9823 -2.911055 8.007611 
1 1 1   -7   26   40 o   30.259   4.0086   10.623   1.2756   8.7675   1.7572   15.538   4.6541   28.425   3.0909   32.094   7.3974 -3.668631 8.017231 
1 1 1   -7   27    1 o  253.292   3.6186  645.369   12.919  690.601   25.451  598.745   26.235  262.372   4.8503  244.212   5.3713 18.15962 7.237145 
1 1 1   -7   27    2 o  180.736   2.8072  327.366   7.1507  327.463   13.652  327.260   15.016  180.783   3.7758  180.689   4.1552 0.9317017E-01 5.614453 
1 1 1   -7   27    3 o   89.687   2.0323   80.446   2.5746   77.528   4.9643   83.589   5.3483   88.001   2.8206   91.373   2.9267 -3.371338 4.064624 
1 1 1   -7   27    4 o  107.803   2.0745  116.213   3.1583  111.547   6.0733  121.267   6.5802  105.554   2.8769  110.052   2.9896 -4.497643 4.148985 
1 1 1   -7   27    5 o  121.256   2.0939  147.124   5.0780  147.124   5.0780  ?   ?   121.256   2.0939  ?   ?       ?      ? 
1 1 1   -7   27    6 o   66.246   1.7506   43.905   2.3194   43.905   2.3194  ?   ?    66.246   1.7506  ?   ?       ?      ? 
1 1 1   -7   27    7 f   78.654   1.1965   62.035   1.3216   59.640   2.7955   64.183   2.5068   77.208   1.8104   80.100   1.5648 -2.891960 2.392908 
1 1 1   -7   27    8 o  101.247   1.9039  102.565   3.8554  102.565   3.8554  ?   ?   101.247   1.9039  ?   ?       ?      ? 
1 1 1   -7   27    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   27   10 f   56.907   1.5274   30.928   1.1010   27.172   1.6773   38.102   3.2041   52.117   1.6092   61.697   2.5966 -9.580330 3.054814 
1 1 1   -7   27   11 o  123.928   2.5954  153.741   6.4328  153.741   6.4328  ?   ?   123.928   2.5954  ?   ?       ?      ? 
1 1 1   -7   27   12 o  194.885   2.3199  372.901   5.4880  356.883   8.2330  404.926   16.460  188.835   2.1799  200.934   4.0958 -12.09862 4.639807 
1 1 1   -7   27   13 o  198.180   2.4697  386.170   5.9858  369.841   9.0347  418.228   17.738  192.213   2.3502  204.146   4.3444 -11.93309 4.939319 
1 1 1   -7   27   14 o   12.923   2.8318   1.5743   0.6031   2.2364   0.9677   0.4792   1.6005   14.648   3.3710   11.198   4.5512 3.449677 5.663656 
1 1 1   -7   27   15 o   90.096   1.4386   80.506   1.6533   78.447   2.6020   84.096   4.5343   88.549   1.4692   91.643   2.4739 -3.093521 2.877279 
1 1 1   -7   27   16 o   85.437   1.5800   70.365   1.6235   64.982   2.3962   81.675   5.0350   80.589   1.4867   90.285   2.7884 -9.696602 3.159939 
1 1 1   -7   27   17 o   40.284   1.6359   16.665   0.8431   17.956   1.3793   14.635   2.1688   42.358   1.6282   38.211   2.8380 4.147102 3.271864 
1 1 1   -7   27   18 o   70.330   2.4548   49.570   3.4529   49.570   3.4529  ?   ?    70.330   2.4548  ?   ?       ?      ? 
1 1 1   -7   27   19 o   67.342   1.3363   44.845   1.1701   43.017   1.8708   47.899   3.1242   65.556   1.4269   69.127   2.2598 -3.570351 2.672568 
1 1 1   -7   27   20 o   72.400   1.2389   52.444   1.2669   54.682   2.6327   50.368   2.4422   73.885   1.7816   70.915   1.7220 2.969765 2.477768 
1 1 1   -7   27   21 o   13.802   2.7848   1.6722   0.6261   0.2826   1.0752   3.6096   1.4991   9.0719   3.7158   18.531   4.1490 -9.459354 5.569645 
1 1 1   -7   27   22 o   48.447   1.3163   23.510   0.9008   25.276   1.8586   21.848   1.7480   50.212   1.8507   46.681   1.8722 3.530647 2.632569 
1 1 1   -7   27   23 o   21.304   2.5339   4.6136   0.7263   2.9460   1.2902   6.7615   1.6620   16.722   3.9216   25.886   3.2101 -9.164009 5.067874 
1 1 1   -7   27   24 o   51.398   1.4354   25.751   0.9754   23.006   1.5636   30.302   2.5928   47.901   1.6322   54.894   2.3616 -6.993488 2.870729 
1 1 1   -7   27   25 f   55.139   1.3886   30.516   1.0725   30.275   1.9814   30.800   2.3378   54.920   1.8039   55.357   2.1116 -0.4365463 2.777191 
1 1 1   -7   27   26 o   89.550   1.4345   80.822   1.8085   85.435   3.5113   75.921   3.7294   92.220   1.9038   86.880   2.1463 5.339973 2.868946 
1 1 1   -7   27   27 o   80.639   1.3304   65.552   1.5107   70.140   2.9553   60.755   3.0904   83.558   1.7684   77.721   1.9882 5.837662 2.660825 
1 1 1   -7   27   28 o   29.862   2.0409   8.8810   0.8095   8.2422   1.3179   9.8980   2.0982   28.575   2.3060   31.149   3.3679 -2.574560 4.081757 
1 1 1   -7   27   29 o   40.657   1.6811   16.383   0.9486   12.909   1.6558   21.043   2.2211   35.726   2.3174   45.587   2.4360 -9.861477 3.362211 
1 1 1   -7   27   30 o   79.510   1.5318   64.022   1.7200   66.533   3.3946   61.443   3.4867   81.123   2.0922   77.897   2.2380 3.226059 3.063676 
1 1 1   -7   27   31 o   19.171   3.2210   4.1387   0.8670   5.1179   1.4285   2.6266   2.2057   22.300   3.2029   16.042   5.5892 6.257736 6.441909 
1 1 1   -7   27   32 o   13.476   3.0289   1.8220   0.7017   2.6604   1.2349   0.7188   1.6251   15.618   3.9491   11.334   4.5937 4.283719 6.057845 
1 1 1   -7   27   33 o   10.348   3.0559   0.1053   0.7889   1.0322   1.3332  -1.2380   1.9323   11.234   4.2773   9.4620   4.3656 1.772250 6.111759 
1 1 1   -7   27   34 o   48.526   1.7615   24.411   1.1829   26.385   2.1842   22.078   2.5805   50.852   2.1476   46.200   2.7927 4.652248 3.522991 
1 1 1   -7   27   35 o   32.799   2.0935   11.127   0.9638   12.405   2.1258   10.067   1.7633   34.454   3.0850   31.144   2.8309 3.309807 4.187087 
1 1 1   -7   27   36 o   11.994   3.3241   1.1830   0.8288   1.5329   1.5544   0.7834   1.7756   12.509   4.6531   11.478   4.7483 1.031602 6.648118 
1 1 1   -7   27   37 o   10.868   3.3251   0.3043   0.7916  -0.3779   1.1704   1.7295   2.4453   7.8665   3.5408   13.869   5.6293 -6.002691 6.650284 
1 1 1   -7   27   38 o   20.207   3.3476   4.5459   1.1081   0.9523   1.9507   9.2713   2.5651   11.918   4.9565   28.496   4.5008 -16.57791 6.695109 
1 1 1   -7   27   39 o   17.615   3.6210   3.8951   0.9499   4.1994   1.5237   3.3915   2.5221   18.951   4.1346   16.279   5.9458 2.672182 7.242085 
1 1 1   -7   28    1 o   57.279   1.7924   32.671   1.4398   30.640   2.6358   35.116   3.1734   55.330   2.3819   59.227   2.6790 -3.896973 3.584724 
1 1 1   -7   28    2 f  151.330   2.5312  229.634   5.4074  235.604   10.558  223.368   11.084  153.358   3.4424  149.301   3.7119 4.056778 5.062438 
1 1 1   -7   28    3 o   55.652   1.8257   31.121   1.4276   35.531   2.8785   26.782   2.8324   59.582   2.4156   51.722   2.7381 7.859650 3.651314 
1 1 1   -7   28    4 o   81.881   1.9821   66.931   2.2583   65.301   4.0612   68.973   5.0872   80.771   2.5140   82.991   3.0649 -2.220039 3.964103 
1 1 1   -7   28    5 o   32.133   2.4092   10.334   1.5483   10.334   1.5483  ?   ?    32.133   2.4092  ?   ?       ?      ? 
1 1 1   -7   28    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   28    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   28    8 o  155.174   1.7419  242.594   3.6863  251.689   6.4666  230.535   8.5739  158.601   2.0386  151.748   2.8251 6.852142 3.483810 
1 1 1   -7   28    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   28   10 o  233.897   2.6479  537.916   7.6206  514.443   11.554  583.394   22.386  226.691   2.5484  241.104   4.6423 -14.41296 5.295780 
1 1 1   -7   28   11 o  138.986   1.9242  196.127   3.6985  221.817   6.9581  166.978   7.8950  148.862   2.3371  129.111   3.0575 19.75052 3.848382 
1 1 1   -7   28   12 o  196.593   2.2383  384.138   5.7101  374.443   9.1515  400.226   15.185  193.403   2.3659  199.783   3.8003 -6.380493 4.476624 
1 1 1   -7   28   13 o   97.325   1.5214   94.590   1.8882   93.972   2.9891   95.650   5.1272   96.916   1.5421   97.734   2.6230 -0.8172684 3.042743 
1 1 1   -7   28   14 o   69.977   1.4241   47.349   1.2305   43.625   1.8524   54.715   3.6649   66.035   1.4026   73.919   2.4790 -7.884300 2.848265 
1 1 1   -7   28   15 o   26.106   1.6171   7.1444   0.5296   8.0978   0.8694   5.6586   1.3548   28.448   1.5280   23.763   2.8505 4.684919 3.234232 
1 1 1   -7   28   16 o   66.942   1.4775   44.115   1.2634   42.025   1.9784   47.810   3.4959   64.805   1.5264   69.080   2.5304 -4.275360 2.955097 
1 1 1   -7   28   17 o  121.139   2.6323  147.106   6.3775  147.106   6.3775  ?   ?   121.139   2.6323  ?   ?       ?      ? 
1 1 1   -7   28   18 o   75.674   1.5340   58.666   1.5564   65.062   2.7310   50.190   3.6188   80.608   1.6940   70.740   2.5578 9.868340 3.067913 
1 1 1   -7   28   19 o   79.777   1.4807   65.040   1.4660   68.214   2.3071   59.508   4.0212   82.550   1.3974   77.005   2.6110 5.544960 2.961453 
1 1 1   -7   28   20 o   34.512   1.7493   11.650   0.7145   11.075   1.0506   12.875   2.2333   33.252   1.5798   35.771   3.1217 -2.519020 3.498677 
1 1 1   -7   28   21 o   46.746   1.2748   21.758   0.8376   18.828   1.5483   25.212   1.8248   43.342   1.7861   50.151   1.8193 -6.809860 2.549512 
1 1 1   -7   28   22 o   76.571   1.2769   58.809   1.3802   59.274   2.6757   58.313   2.8508   76.892   1.7399   76.251   1.8694 0.6411514 2.553789 
1 1 1   -7   28   23 o   73.560   1.2679   54.191   1.3170   51.444   2.5252   57.185   2.7525   71.618   1.7629   75.501   1.8228 -3.883217 2.535872 
1 1 1   -7   28   24 o   21.860   2.1607   4.8943   0.6199   2.8877   1.1121   7.4219   1.4008   16.578   3.4664   27.143   2.5805 -10.56503 4.321484 
1 1 1   -7   28   25 o   66.796   1.2997   44.457   1.2186   50.120   2.6911   39.770   2.2272   70.645   1.9046   62.948   1.7691 7.696918 2.599489 
1 1 1   -7   28   26 o   89.139   1.4479   79.937   1.8176   80.167   3.4560   79.681   3.8339   89.302   1.9350   88.975   2.1544 0.3264236 2.895842 
1 1 1   -7   28   27 o   40.381   1.5829   16.327   0.8931   15.237   1.6097   17.685   2.0060   38.901   2.0690   41.861   2.3961 -2.960106 3.165739 
1 1 1   -7   28   28 o   15.354   3.0409   2.4764   0.6978   1.7541   1.3148   3.2932   1.4868   13.208   4.3229   17.501   4.2781 -4.292280 6.081888 
1 1 1   -7   28   29 o   13.914   3.2475   1.9535   0.7350   2.0275   1.2902   1.8555   1.7080   13.891   4.2490   13.937   4.9123 -0.4650307E-01 6.494998 
1 1 1   -7   28   30 o   24.497   2.4258   6.1432   0.7943   4.0735   1.3855   8.9242   1.8616   19.528   3.6822   29.466   3.1590 -9.937914 4.851532 
1 1 1   -7   28   31 o   12.067   2.9754   1.1382   0.6934   2.4084   1.4039  -0.1014   1.3701   14.923   4.4049   9.2114   4.0012 5.711668 5.950899 
1 1 1   -7   28   32 o   35.089   2.1197   12.591   1.0104   12.036   1.7172   13.385   2.4545   34.320   2.5018   35.859   3.4225 -1.538776 4.239432 
1 1 1   -7   28   33 o   22.984   2.8779   6.0751   0.8714   8.9764   1.7142   3.0751   1.7725   29.448   2.9105   16.520   4.9657 12.92758 5.755858 
1 1 1   -7   28   34 f   11.314   3.3181   0.3615   0.9148  -0.7864   1.7818   1.5729   1.8801   9.4217   4.2885   13.207   5.0644 -3.785054 6.636218 
1 1 1   -7   28   35 o   15.929   3.4453   2.7304   0.8430   1.5729   1.4162   4.4329   2.0828   12.494   4.4660   19.365   5.2475 -6.870663 6.890652 
1 1 1   -7   28   36 o   29.260   2.1348   8.8823   0.8699   7.1731   1.5360   11.114   2.0060   26.108   2.9416   32.413   3.0945 -6.304674 4.269570 
1 1 1   -7   28   37 o   16.252   3.5803   3.1774   0.9370   4.1933   1.9261   2.2149   1.8248   18.485   5.0629   14.019   5.0636 4.465732 7.160532 
1 1 1   -7   28   38 o   12.043   3.4078   1.1286   0.9176   0.1597   1.9169   2.0183   1.7603   10.617   4.6716   13.468   4.9626 -2.850978 6.815509 
1 1 1   -7   28   39 o   9.4324   2.8805  -0.8245   0.8410   1.1766   1.3763  -3.9690   2.1627   11.152   4.3201   7.7123   3.8113 3.440031 5.760983 
1 1 1   -7   29    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   29    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   29    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   29    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   29    5 o   55.054   3.5600   30.364   3.9199   30.364   3.9199  ?   ?    55.054   3.5600  ?   ?       ?      ? 
1 1 1   -7   29    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   29    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   29    8 o  144.999   1.5877  207.108   2.9920  196.755   4.7677  224.551   8.0333  140.236   1.6999  149.761   2.6820 -9.525085 3.175365 
1 1 1   -7   29    9 o   81.333   1.1724   66.313   1.2892   66.945   2.2057   65.424   3.1027   81.807   1.3481   80.859   1.9186 0.9478378 2.344876 
1 1 1   -7   29   10 o   67.610   1.2190   43.939   1.0103   40.077   1.5084   51.772   3.0597   63.298   1.1915   71.923   2.1271 -8.624439 2.438045 
1 1 1   -7   29   11 o  161.932   1.9708  260.872   4.0953  255.799   6.4973  269.522   11.078  159.873   2.0320  163.990   3.3775 -4.117004 3.941663 
1 1 1   -7   29   12 o   86.023   1.3930   74.698   1.5571   76.825   2.5436   71.341   4.0151   87.631   1.4513   84.415   2.3782 3.216072 2.786073 
1 1 1   -7   29   13 o   8.1898   2.6565  -0.9229   0.6683  -0.8571   1.1366  -1.0168   1.6220   7.3554   3.3751   9.0242   4.1034 -1.668827 5.313094 
1 1 1   -7   29   14 o   76.536   1.4478   56.633   1.3533   52.368   2.0214   65.274   4.0950   72.348   1.3970   80.724   2.5364 -8.376846 2.895663 
1 1 1   -7   29   15 o   7.5094   2.5813  -2.1454   0.6722  -2.7218   1.0353  -1.0783   1.9169   5.0816   2.5325   9.9373   4.4988 -4.855704 5.162658 
1 1 1   -7   29   16 o   89.642   2.2567   80.502   4.0458   80.502   4.0458  ?   ?    89.642   2.2567  ?   ?       ?      ? 
1 1 1   -7   29   17 o   12.495   3.1406   1.3041   0.6485   1.4776   0.9800   0.9646   1.9169   12.107   3.7030   12.884   5.0736 -0.7775784 6.281202 
1 1 1   -7   29   18 o   74.401   1.4367   55.557   1.3411   55.775   2.0982   55.170   3.7171   74.645   1.4054   74.157   2.5063 0.4881592 2.873429 
1 1 1   -7   29   19 o   31.335   1.7462   9.7982   0.6784   9.6614   1.0445   10.052   1.9354   31.056   1.6816   31.614   3.0609 -0.5577621 3.492445 
1 1 1   -7   29   20 o   35.219   1.9552   11.951   0.8099   11.010   1.1766   14.030   2.5989   33.144   1.7749   37.295   3.4843 -4.150764 3.910320 
1 1 1   -7   29   21 o   17.876   2.7624   3.6611   0.6427   4.7616   1.0015   1.6896   1.7940   21.774   2.2996   13.977   5.0236 7.797288 5.524895 
1 1 1   -7   29   22 o   35.857   1.4201   12.700   0.7096   10.141   1.2595   16.002   1.6251   31.787   1.9812   39.926   2.0351 -8.139450 2.840202 
1 1 1   -7   29   23 o   10.204   2.9262   0.0708   0.7210  -1.1766   1.5145   1.2042   1.3763   8.3877   3.8680   12.021   4.3920 -3.633436 5.852467 
1 1 1   -7   29   24 o   26.520   2.1243   7.4237   0.7226   8.5801   1.2257   5.7631   1.7603   29.218   2.0975   23.821   3.6948 5.397358 4.248641 
1 1 1   -7   29   25 o   40.748   1.6154   16.651   0.8869   16.340   1.4961   17.105   2.1780   40.330   1.8548   41.166   2.6454 -0.8358955 3.230873 
1 1 1   -7   29   26 o   50.692   1.4286   25.859   1.0233   26.026   2.0029   25.685   2.0920   50.867   1.9688   50.517   2.0706 0.3499069 2.857201 
1 1 1   -7   29   27 f   71.489   1.4307   51.651   1.4278   53.336   2.6450   49.674   3.1027   72.812   1.8163   70.167   2.2110 2.645332 2.861359 
1 1 1   -7   29   28 o   35.579   1.9798   12.962   0.9821   13.947   1.8463   11.843   2.0982   37.095   2.4885   34.062   3.0799 3.033524 3.959656 
1 1 1   -7   29   29 o   13.942   3.6492   1.5390   0.9482   0.5652   1.6220   2.9092   2.2825   11.140   4.5635   16.743   5.6957 -5.603734 7.298394 
1 1 1   -7   29   30 o   49.343   1.7029   24.788   1.1802   25.326   2.2303   24.183   2.5068   49.969   2.2316   48.716   2.5728 1.253101 3.405823 
1 1 1   -7   29   31 o   32.339   2.3531   11.449   0.9683   13.938   1.6835   8.0794   2.2794   37.019   2.2738   27.660   4.1205 9.358852 4.706197 
1 1 1   -7   29   32 o   25.376   2.1797   6.6213   0.7764   5.9075   1.4193   7.4834   1.7142   23.910   2.9679   26.843   3.1930 -2.932817 4.359352 
1 1 1   -7   29   33 o   15.348   3.8517   2.4431   1.0249   1.8678   1.7725   3.2317   2.4299   13.720   4.9872   16.975   5.8711 -3.254461 7.703345 
1 1 1   -7   29   34 o   11.469   3.1493   0.8955   0.7687   1.7633   1.5268   0.0154   1.5483   13.132   4.6428   9.8062   4.2564 3.326269 6.298616 
1 1 1   -7   29   35 o   11.292   3.4119   0.5055   0.8985   0.6144   1.4162   0.3164   2.4576   10.375   4.2595   12.209   5.3311 -1.834097 6.823767 
1 1 1   -7   29   36 o   11.262   3.4586   0.1294   1.0284  -0.8294   1.8801   1.2872   2.2702   9.4912   4.3491   13.032   5.3788 -3.541115 6.917140 
1 1 1   -7   29   37 o   11.795   3.4019   0.5917   0.9637  -0.9708   1.8493   2.2917   2.0122   9.2244   4.2616   14.366   5.3039 -5.141797 6.803899 
1 1 1   -7   29   38 o   10.165   3.0563   0.3497   0.7876   0.9308   1.4684  -0.3226   1.6988   10.871   4.3829   9.4578   4.2609 1.413521 6.112665 
1 1 1   -7   30    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   30    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   30    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   30    5 o  109.706   2.1702  120.447   4.7616  120.447   4.7616  ?   ?   109.706   2.1702  ?   ?       ?      ? 
1 1 1   -7   30    6 o   26.584   2.9467   7.0779   1.5667   7.0779   1.5667  ?   ?    26.584   2.9467  ?   ?       ?      ? 
1 1 1   -7   30    7 o   42.787   2.0750   18.321   1.7756   18.321   1.7756  ?   ?    42.787   2.0750  ?   ?       ?      ? 
1 1 1   -7   30    8 o   94.287   1.1760   88.411   1.4949   85.997   2.5160   91.945   3.6833   92.719   1.3568   95.855   1.9213 -3.135979 2.352069 
1 1 1   -7   30    9 o  201.742   2.2280  396.040   5.6464  367.067   8.6415  450.659   16.291  191.496   2.2563  211.987   3.8424 -20.49068 4.455901 
1 1 1   -7   30   10 o  168.722   2.0419  285.189   4.4240  285.321   7.0687  284.968   11.824  168.840   2.0933  168.603   3.5065 0.2378082 4.083804 
1 1 1   -7   30   11 o   43.064   1.3246   19.563   0.7130   22.567   1.1766   14.942   1.8094   47.497   1.2386   38.632   2.3418 8.864532 2.649207 
1 1 1   -7   30   12 o   77.171   1.4105   60.727   1.3516   63.553   2.1258   55.794   3.7110   79.703   1.3336   74.639   2.4859 5.063919 2.821049 
1 1 1   -7   30   13 o   55.704   1.3196   31.774   0.9492   34.164   1.5667   28.100   2.4084   58.435   1.3406   52.972   2.2733 5.463543 2.639144 
1 1 1   -7   30   14 o  108.495   1.6586  115.874   2.2290  111.136   3.4007  124.889   6.4696  105.379   1.6136  111.612   2.8983 -6.232399 3.317159 
1 1 1   -7   30   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   30   16 o   67.739   1.4692   46.431   1.2420   47.594   1.9476   44.384   3.4283   68.957   1.4122   66.521   2.5769 2.436508 2.938492 
1 1 1   -7   30   17 o   70.395   1.5410   49.461   1.3602   48.915   2.1166   50.442   3.8062   69.898   1.5141   70.891   2.6845 -0.9929581 3.082064 
1 1 1   -7   30   18 o   45.231   1.4131   21.024   0.8198   22.681   1.3455   18.441   2.0982   47.595   1.4135   42.866   2.4474 4.729584 2.826243 
1 1 1   -7   30   19 o   27.473   2.0386   7.9127   0.6732   8.6477   1.0506   6.6017   1.8739   29.374   1.7884   25.572   3.6640 3.801414 4.077140 
1 1 1   -7   30   20 o   13.500   3.4061   1.3209   0.6634   0.6574   0.9216   3.0259   2.3685   9.4627   3.5698   17.538   5.8020 -8.075263 6.812265 
1 1 1   -7   30   21 o   37.846   1.9076   15.521   0.9040   19.590   1.5729   10.021   2.1258   44.198   1.7794   31.494   3.3749 12.70330 3.815258 
1 1 1   -7   30   22 o   83.391   1.5172   70.970   1.6699   75.332   2.8140   64.604   4.1073   86.676   1.6233   80.106   2.5636 6.570107 3.034333 
1 1 1   -7   30   23 o   11.851   3.0248   0.8581   0.7231  -0.4424   1.4162   2.2149   1.4776   8.9907   3.9790   14.711   4.5568 -5.719827 6.049525 
1 1 1   -7   30   24 o  107.349   1.5229  115.913   2.3116  119.445   4.6571  112.432   4.5896  108.977   2.1367  105.720   2.1706 3.257446 3.045867 
1 1 1   -7   30   25 o   63.269   1.3253   40.233   1.1857   40.160   2.3501   40.308   2.3931   63.214   1.8588   63.324   1.8895 -0.1106720 2.650595 
1 1 1   -7   30   26 f   39.345   1.6335   15.560   0.8624   15.289   1.4469   15.959   2.1350   38.987   1.8556   39.703   2.6887 -0.7168121 3.266909 
1 1 1   -7   30   27 f   26.717   2.4540   7.3448   0.8894   7.5295   1.5421   7.0932   2.1012   27.221   2.8326   26.213   4.0080 1.008064 4.907949 
1 1 1   -7   30   28 o   31.034   2.0149   9.8284   0.8813   9.5293   1.8278   10.107   1.7019   30.547   2.9918   31.520   2.6997 -0.9729557 4.029805 
1 1 1   -7   30   29 o   13.776   3.4441   1.8344   0.8401   1.7940   1.6988   1.8739   1.6620   13.716   4.8925   13.836   4.8487 -0.1205511 6.888111 
1 1 1   -7   30   30 o   16.007   3.7111   2.7015   0.9531   2.8815   1.5852   2.4299   2.3900   16.206   4.6480   15.807   5.7866 0.3981619 7.422182 
1 1 1   -7   30   31 o   21.865   3.0984   5.2626   0.8809   5.5603   1.4653   4.8138   2.2088   23.176   3.1614   20.553   5.3297 2.622078 6.196744 
1 1 1   -7   30   32 o   12.194   2.9990   1.1961   0.7102   2.5713   1.4438  -0.1352   1.3978   15.221   4.4590   9.1669   4.0115 6.053864 5.997909 
1 1 1   -7   30   33 o   14.677   3.7329   2.2309   0.9588   2.1565   1.6067   2.3409   2.3777   14.133   4.7786   15.220   5.7362 -1.086473 7.465898 
1 1 1   -7   30   34 o   19.056   3.3745   4.1245   0.8926   3.4376   1.5636   5.0381   2.0797   17.350   4.4774   20.762   5.0499 -3.411623 6.748976 
1 1 1   -7   30   35 o   21.073   3.2731   5.1684   0.9539   5.7569   1.7203   4.4360   2.1412   23.046   3.7323   19.100   5.3779 3.946438 6.546110 
1 1 1   -7   30   36 o   21.253   3.6120   5.6604   1.1224   7.0257   1.9845   3.8830   2.5835   25.130   3.9485   17.377   6.0496 7.753523 7.224092 
1 1 1   -7   30   37 o   27.523   3.4205   9.3892   1.2063   11.643   2.1627   6.5464   2.7279   32.785   3.2983   22.261   5.9934 10.52412 6.840996 
1 1 1   -7   30   38 o   15.349   3.4248   2.8525   0.8503   2.0214   1.6343   3.7540   1.7725   13.314   4.7938   17.383   4.8926 -4.068933 6.849638 
1 1 1   -7   31    1 o   75.473   1.9677   54.865   2.0264   41.865   3.3638   74.560   5.0964   64.664   2.6010   86.282   2.9534 -21.61712 3.935430 
1 1 1   -7   31    2 o  175.445   2.9711  307.824   7.3510  283.634   13.895  334.998   15.609  168.158   4.1314  182.732   4.2710 -14.57376 5.942192 
1 1 1   -7   31    3 o   12.222   3.5582  -0.3655   1.0972  -2.4238   2.1627   1.7541   2.2272   9.4022   4.4233   15.042   5.5748 -5.640011 7.116446 
1 1 1   -7   31    4 o   39.035   2.2874   15.265   1.2624   14.758   2.4975   15.784   2.5528   38.379   3.2538   39.691   3.2159 -1.312622 4.574813 
1 1 1   -7   31    5 o  120.058   2.2671  144.276   5.4436  144.276   5.4436  ?   ?   120.058   2.2671  ?   ?       ?      ? 
1 1 1   -7   31    6 o   31.049   2.5279   9.6522   1.5698   9.6522   1.5698  ?   ?    31.049   2.5279  ?   ?       ?      ? 
1 1 1   -7   31    7 f   99.851   2.1028   99.788   4.1994   99.788   4.1994  ?   ?    99.851   2.1028  ?   ?       ?      ? 
1 1 1   -7   31    8 o  139.162   1.5950  192.173   2.9083  186.482   4.7063  201.379   7.6124  136.518   1.7237  141.805   2.6841 -5.287491 3.189913 
1 1 1   -7   31    9 o  188.600   2.0570  352.776   5.1469  339.361   8.4388  373.751   13.194  184.114   2.2917  193.086   3.4167 -8.971588 4.114087 
1 1 1   -7   31   10 o   73.065   1.2375   53.894   1.1850   55.579   1.9569   51.308   3.0044   74.536   1.3127   71.593   2.0983 2.942909 2.475044 
1 1 1   -7   31   11 o  170.679   2.1428  290.047   4.6415  284.725   7.2868  299.385   12.786  168.637   2.1605  172.722   3.7012 -4.085938 4.285644 
1 1 1   -7   31   12 o   60.725   1.3405   38.706   1.0375   44.830   1.7480   29.762   2.5528   66.939   1.3056   54.512   2.3415 12.42707 2.680959 
1 1 1   -7   31   13 o   64.390   1.4704   39.844   1.1510   36.385   1.7080   46.992   3.5297   60.300   1.4163   68.479   2.5773 -8.178020 2.940753 
1 1 1   -7   31   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   31   15 o   75.297   1.4729   57.963   1.4420   61.996   2.3931   51.849   3.6280   78.695   1.5205   71.900   2.5230 6.795517 2.945729 
1 1 1   -7   31   16 o   24.777   2.1560   6.2233   0.6793   6.3805   1.0844   5.9597   1.8186   25.229   2.1491   24.324   3.7383 0.9052086 4.312015 
1 1 1   -7   31   17 o   73.376   1.5671   53.436   1.4029   52.199   2.1258   55.837   4.1257   72.202   1.4721   74.551   2.7670 -2.349182 3.134274 
1 1 1   -7   31   18 o   99.802   1.8035   97.853   2.1631   93.398   3.2195  106.976   6.5925   96.548   1.6673  103.056   3.1985 -6.508644 3.606976 
1 1 1   -7   31   19 f   62.695   1.6311   40.859   1.1925   43.576   1.8033   35.555   3.5205   65.964   1.3668   59.426   2.9621 6.538704 3.262264 
1 1 1   -7   31   20 o   38.349   1.9272   14.613   0.8234   14.319   1.1766   15.299   2.7433   37.799   1.5564   38.899   3.5262 -1.099468 3.854397 
1 1 1   -7   31   21 o   26.514   2.3150   7.1713   0.7879   7.3759   1.2718   6.8383   2.0705   27.084   2.3479   25.944   3.9904 1.140076 4.629924 
1 1 1   -7   31   22 o   19.953   3.0642   4.3690   0.7783   5.0688   1.2257   3.1519   2.1320   22.419   2.7337   17.488   5.4849 4.931170 6.128377 
1 1 1   -7   31   23 o   59.569   1.6627   36.968   1.2822   41.555   2.1658   30.311   3.1427   64.353   1.6827   54.785   2.8682 9.568508 3.325348 
1 1 1   -7   31   24 o   73.530   1.9805   56.869   1.6735   61.028   2.5160   48.605   4.9981   77.977   1.6133   69.082   3.6175 8.895515 3.960967 
1 1 1   -7   31   25 o   48.466   1.5741   23.777   1.0548   24.542   1.9016   22.825   2.3685   49.393   1.9249   47.539   2.4911 1.854191 3.148173 
1 1 1   -7   31   26 o   41.473   1.4314   17.505   0.8062   18.444   1.4131   16.257   1.8770   42.836   1.6495   40.111   2.3397 2.724655 2.862705 
1 1 1   -7   31   27 o   28.727   2.2152   8.4029   0.8956   7.2499   1.6835   9.7137   1.9139   26.624   3.1615   30.830   3.1039 -4.205988 4.430492 
1 1 1   -7   31   28 o   35.666   2.0662   12.943   1.0274   12.288   1.8463   13.766   2.3163   34.723   2.6586   36.609   3.1636 -1.885567 4.132334 
1 1 1   -7   31   29 o   68.898   1.6595   48.198   1.6025   47.733   2.9676   48.743   3.4836   68.620   2.1623   69.176   2.5180 -0.5562057 3.318996 
1 1 1   -7   31   30 o   12.806   3.5801   1.1890   0.9441   1.0844   1.6927   1.3210   2.1350   12.161   4.7743   13.450   5.3361 -1.289868 7.160147 
1 1 1   -7   31   31 o   22.658   2.3778   5.3287   0.7544   4.9951   1.3732   5.7354   1.6742   21.939   3.1295   23.378   3.5809 -1.438496 4.755693 
1 1 1   -7   31   32 o   12.654   3.5481   1.2209   0.8902   1.2595   1.4131   1.1551   2.4054   11.845   4.4304   13.463   5.5432 -1.617952 7.096197 
1 1 1   -7   31   33 o   20.397   3.0522   4.6782   0.8518   4.9951   1.6374   4.3346   1.7756   21.282   3.9942   19.513   4.6163 1.768959 6.104410 
1 1 1   -7   31   34 o   18.608   3.8940   3.9700   1.0324   2.8631   1.6466   5.8307   2.7679   15.718   4.7985   21.498   6.1342 -5.780089 7.788074 
1 1 1   -7   31   35 o   14.513   3.5498   2.1815   0.9779   3.6403   1.8708   0.5837   2.0490   17.389   5.0698   11.638   4.9700 5.751038 7.099601 
1 1 1   -7   31   36 o   17.830   3.6269   3.8466   1.0221   2.2702   2.0214   5.4589   2.0675   14.335   5.3113   21.325   4.9403 -6.990186 7.253762 
1 1 1   -7   31   37 o   14.143   3.6482   2.2912   0.9295   2.2825   1.5667   2.3040   2.2856   13.943   4.7189   14.344   5.5650 -0.4011116 7.296381 
1 1 1   -7   31   38 o   15.509   3.6427   3.0372   0.9570   3.5082   1.6159   2.3531   2.3470   16.814   4.6513   14.203   5.6072 2.611919 7.285325 
1 1 1   -7   32    1 o   31.131   2.7613   9.7430   1.2072   11.409   2.4822   8.1654   2.3501   33.734   3.6791   28.529   4.1188 5.205320 5.522697 
1 1 1   -7   32    2 o   37.924   2.2859   14.415   1.2227   16.020   2.5068   12.887   2.3869   39.988   3.1344   35.860   3.3281 4.127480 4.571754 
1 1 1   -7   32    3 o  152.059   2.9979  232.027   6.4465  228.151   12.835  235.939   12.952  150.781   4.2561  153.337   4.2232 -2.555862 5.995841 
1 1 1   -7   32    4 o  168.704   2.7742  285.041   9.3604  285.041   9.3604  ?   ?   168.704   2.7742  ?   ?       ?      ? 
1 1 1   -7   32    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   32    6 o   37.257   1.9418   13.892   1.4469   13.892   1.4469  ?   ?    37.257   1.9418  ?   ?       ?      ? 
1 1 1   -7   32    7 o  137.087   2.4459  188.178   6.7062  188.178   6.7062  ?   ?   137.087   2.4459  ?   ?       ?      ? 
1 1 1   -7   32    8 o  131.772   1.5559  170.465   2.6218  161.092   4.1011  187.075   7.2683  126.883   1.6161  136.661   2.6593 -9.778145 3.111824 
1 1 1   -7   32    9 o  101.122   1.3824  101.022   1.8236   96.706   2.9245  108.171   4.8445   98.312   1.4874  103.933   2.3306 -5.621475 2.764785 
1 1 1   -7   32   10 o  107.394   1.4844  109.004   1.9653   94.903   2.9184  138.080   6.0180   97.388   1.4983  117.400   2.5630 -20.01254 2.968870 
1 1 1   -7   32   11 o   51.765   1.3138   27.975   0.8876   32.827   1.5452   21.424   2.0859   57.279   1.3488   46.251   2.2550 11.02879 2.627606 
1 1 1   -7   32   12 o   88.910   1.6222   79.122   2.8846   79.122   2.8846  ?   ?    88.910   1.6222  ?   ?       ?      ? 
1 1 1   -7   32   13 o   14.486   3.6302   2.1934   1.0506   2.1934   1.0506  ?   ?    14.486   3.6302  ?   ?       ?      ? 
1 1 1   -7   32   14 o   42.701   1.3891   18.239   0.7732   18.143   1.2534   18.392   2.0183   42.573   1.4720   42.828   2.3563 -0.2559357 2.778289 
1 1 1   -7   32   15 o   71.551   1.5080   53.246   1.3655   59.130   2.2395   44.052   3.4990   76.853   1.4570   66.249   2.6408 10.60315 3.016053 
1 1 1   -7   32   16 o   81.095   1.4830   66.700   1.4955   68.604   2.3409   63.332   4.1411   82.776   1.4140   79.413   2.6073 3.362434 2.966010 
1 1 1   -7   32   17 o   73.186   1.5011   52.297   1.3543   49.066   2.0459   58.623   4.0059   69.994   1.4615   76.379   2.6224 -6.385017 3.002149 
1 1 1   -7   32   18 o   11.525   3.0631   0.7423   0.6920  -0.1475   1.1889   1.9814   1.6558   8.6469   3.7411   14.403   4.8512 -5.756429 6.126166 
1 1 1   -7   32   19 o   9.7096   3.1158  -0.8746   0.8329  -1.2349   1.3271  -0.2673   2.2364   7.6217   3.5551   11.797   5.1180 -4.175728 6.231627 
1 1 1   -7   32   20 o   38.159   1.7967   15.560   0.8065   17.535   1.2564   12.021   2.2518   41.828   1.5019   34.490   3.2644 7.338558 3.593363 
1 1 1   -7   32   21 o   33.451   2.1186   12.085   0.8484   14.018   1.3578   8.8658   2.2610   37.370   1.8167   29.532   3.8280 7.838074 4.237197 
1 1 1   -7   32   22 o   91.354   1.7659   84.867   2.0448   87.137   3.2563   81.036   5.4958   93.181   1.7473   89.527   3.0694 3.653778 3.531867 
1 1 1   -7   32   23 o   47.441   1.9085   22.999   1.1213   23.664   1.7510   21.814   3.1181   48.536   1.8038   46.345   3.3639 2.190971 3.817065 
1 1 1   -7   32   24 o   63.500   1.8689   41.972   1.4205   44.648   2.1873   37.014   4.0520   66.682   1.6401   60.319   3.3588 6.363121 3.737835 
1 1 1   -7   32   25 f   18.326   3.4274   2.9437   0.8127   1.2534   1.1643   6.8506   2.6911   11.620   4.0596   25.032   5.5234 -13.41247 6.854818 
1 1 1   -7   32   26 o   63.486   1.5586   40.730   1.3744   40.729   2.4791   40.732   3.0843   63.557   1.9503   63.415   2.4318 0.1415596 3.117271 
1 1 1   -7   32   27 f   54.775   1.6080   30.859   1.2176   36.173   2.3409   25.098   2.5375   59.857   1.9554   49.693   2.5532 10.16423 3.215933 
1 1 1   -7   32   28 o   33.198   2.3063   11.933   0.9973   16.693   1.9569   6.9857   2.0337   40.525   2.4144   25.872   3.9303 14.65320 4.612663 
1 1 1   -7   32   29 o   26.101   2.2768   7.0403   0.8400   6.9857   1.7050   7.0932   1.6558   25.985   3.2806   26.217   3.1579 -0.2313671 4.553554 
1 1 1   -7   32   30 o   26.437   2.4483   7.3742   0.8985   8.5678   1.7449   6.1071   1.8524   28.797   3.0296   24.077   3.8468 4.719894 4.896603 
1 1 1   -7   32   31 o   13.583   3.2345   1.2264   0.8931  -1.1090   1.6865   3.8554   1.8985   8.8165   4.0718   18.349   5.0268 -9.532125 6.469055 
1 1 1   -7   32   32 o   34.903   1.7136   12.487   0.8403   11.922   1.5575   13.148   1.8248   34.103   2.2835   35.703   2.5555 -1.599846 3.427116 
1 1 1   -7   32   33 o   14.803   3.5868   2.3490   0.8812   2.5805   1.3855   1.9446   2.4207   15.105   4.3497   14.502   5.7044 0.6023378 7.173582 
1 1 1   -7   32   34 o   28.126   2.5006   8.5662   0.9682   9.0655   1.7572   7.9534   2.1565   29.324   2.9961   26.928   4.0043 2.396652 5.001163 
1 1 1   -7   32   35 o   13.329   3.5221   1.1633   1.0759   3.5205   2.0091  -1.5544   2.3163   16.851   5.3310   9.8076   4.6045 7.042926 7.044224 
1 1 1   -7   32   36 o   32.103   2.4019   11.188   1.0882   12.239   2.2825   10.230   2.0797   33.536   3.4030   30.669   3.3906 2.866814 4.803844 
1 1 1   -7   32   37 o   14.390   3.4237   2.4711   0.8144   2.4207   1.4316   2.5375   1.8893   14.249   4.4992   14.532   5.1619 -0.2828350 6.847450 
1 1 1   -7   33    1 o   84.914   2.1866   72.423   2.6143   68.681   5.4129   75.918   5.0565   82.777   3.2695   87.051   2.9043 -4.273727 4.373216 
1 1 1   -7   33    2 o  184.755   4.4129  337.690   10.652  373.616   28.465  316.207   17.022  192.135   7.4076  177.374   4.7983 14.76207 8.825872 
1 1 1   -7   33    3 o  107.253   3.0722  116.722   4.5210  106.540   10.187  124.846   8.1285  102.936   4.9481  111.569   3.6428 -8.632446 6.144396 
1 1 1   -7   33    4 o   21.308   3.8930   4.7002   1.5974   4.7002   1.5974  ?   ?    21.308   3.8930  ?   ?       ?      ? 
1 1 1   -7   33    5 o   15.039   4.5365   2.2886   1.4776   2.2886   1.4776  ?   ?    15.039   4.5365  ?   ?       ?      ? 
1 1 1   -7   33    6 o  191.863   3.1919  369.057   12.248  369.057   12.248  ?   ?   191.863   3.1919  ?   ?       ?      ? 
1 1 1   -7   33    7 o   75.983   1.8537   57.787   2.8170   57.787   2.8170  ?   ?    75.983   1.8537  ?   ?       ?      ? 
1 1 1   -7   33    8 o   88.878   1.2409   79.027   2.2057   79.027   2.2057  ?   ?    88.878   1.2409  ?   ?       ?      ? 
1 1 1   -7   33    9 o  111.447   1.5124  120.810   2.1703  110.577   3.3915  138.996   6.0273  105.114   1.6132  117.780   2.5587 -12.66589 3.024808 
1 1 1   -7   33   10 o  104.536   1.5137  107.265   2.0859   99.680   3.3608  119.676   5.4989   99.792   1.6839  109.280   2.5160 -9.487747 3.027454 
1 1 1   -7   33   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   33   12 o   24.927   1.8194   6.4578   0.5283   6.8966   0.7987   5.6003   1.5606   26.248   1.5215   23.606   3.3055 2.641657 3.638845 
1 1 1   -7   33   13 o   74.966   1.3423   56.930   1.3038   58.995   2.1289   53.668   3.3638   76.771   1.3865   73.161   2.2989 3.609749 2.684680 
1 1 1   -7   33   14 o   57.909   1.4288   34.613   1.0304   37.288   1.6435   30.118   2.7617   61.033   1.3464   54.784   2.5206 6.249542 2.857639 
1 1 1   -7   33   15 o  101.002   1.7647  101.882   2.1660  100.694   3.2840  104.184   6.3621  100.259   1.6377  101.746   3.1265 -1.487633 3.529441 
1 1 1   -7   33   16 o   79.441   1.5063   62.751   1.4681   61.480   2.2364   65.179   4.2731   78.352   1.4272   80.530   2.6531 -2.178215 3.012629 
1 1 1   -7   33   17 o   16.820   2.6291   3.2010   0.5592   3.9782   0.8509   1.7111   1.6312   19.910   2.1370   13.730   4.8044 6.179459 5.258242 
1 1 1   -7   33   18 o   70.266   1.5559   49.067   1.3209   47.978   1.9876   51.222   3.9383   69.203   1.4361   71.329   2.7607 -2.125610 3.111840 
1 1 1   -7   33   19 o   49.360   1.5756   25.278   1.0075   28.167   1.6957   21.049   2.4822   53.006   1.5996   45.714   2.7149 7.292271 3.151103 
1 1 1   -7   33   20 o   24.600   2.8222   6.8413   0.7814   8.0609   1.2196   4.6664   2.1750   28.318   2.1534   20.881   5.2174 7.437057 5.644314 
1 1 1   -7   33   21 o   47.795   1.8844   24.033   1.0776   26.293   1.6773   19.971   3.0136   51.197   1.6381   44.394   3.3942 6.803787 3.768823 
1 1 1   -7   33   22 o   58.791   1.6837   35.784   1.2149   38.139   1.9077   31.654   3.3454   61.657   1.5470   55.924   2.9910 5.732540 3.367409 
1 1 1   -7   33   23 o   39.647   2.1359   15.951   1.0523   15.996   1.6343   15.870   2.9553   39.869   2.0496   39.424   3.7481 0.4455376 4.271843 
1 1 1   -7   33   24 o   65.843   1.7475   43.464   1.4207   42.615   2.1780   45.057   4.0858   65.118   1.6724   66.568   3.0689 -1.449898 3.494983 
1 1 1   -7   33   25 o   59.679   1.8767   33.189   1.2625   28.711   1.7633   44.479   4.4452   53.433   1.6500   65.926   3.3714 -12.49268 3.753493 
1 1 1   -7   33   26 o   25.350   3.5882   7.4718   0.9430   8.2330   1.3210   5.5726   3.2963   28.511   2.3165   22.189   6.7923 6.322491 7.176454 
1 1 1   -7   33   27 o   31.008   1.9160   9.6793   0.8251   8.6047   1.4469   11.105   1.9200   29.082   2.4876   32.934   2.9149 -3.852034 3.832063 
1 1 1   -7   33   28 o   17.682   3.6442   3.3350   0.9519   2.2979   1.6251   4.8015   2.2979   14.758   4.8060   20.606   5.4795 -5.848025 7.288485 
1 1 1   -7   33   29 o   58.210   1.7484   34.490   1.4336   32.450   2.6880   36.821   3.0720   56.414   2.3824   60.005   2.5598 -3.590931 3.496866 
1 1 1   -7   33   30 o   13.023   3.6469   1.2916   0.9685   1.0844   1.6742   1.5759   2.2979   12.035   4.7409   14.011   5.5430 -1.975539 7.293850 
1 1 1   -7   33   31 o   15.693   3.7777   2.7145   1.0012   2.6204   1.8924   2.8201   2.1258   15.417   5.1861   15.969   5.4944 -0.5525751 7.555443 
1 1 1   -7   33   32 o   21.596   3.3855   5.6025   0.9768   6.8413   1.5821   3.6035   2.5528   25.580   3.0924   17.612   6.0236 7.967852 6.770976 
1 1 1   -7   33   33 o   20.523   3.3246   5.3918   0.9844   7.3359   1.5114   1.7603   2.8232   26.464   2.8556   14.581   6.0049 11.88298 6.649284 
1 1 1   -7   33   34 o   13.732   3.3631   2.0343   0.7799   1.4377   1.3455   2.8570   1.8555   11.919   4.3439   15.545   5.1354 -3.625932 6.726174 
1 1 1   -7   33   35 o   34.723   2.3311   12.927   1.1342   12.638   2.0951   13.268   2.4730   34.481   3.0380   34.964   3.5364 -0.4828873 4.662197 
1 1 1   -7   33   36 o   13.832   3.8974   1.7329   1.1642   0.3226   2.0890   3.5082   2.6296   11.162   4.8941   16.502   6.0669 -5.339984 7.794854 
1 1 1   -7   33   37 o   11.657   3.2846   0.7994   0.8232  -0.6144   1.3548   2.9891   2.0982   8.0281   3.6842   15.285   5.4387 -7.256876 6.569116 
1 1 1   -7   34    1 o   86.447   2.1539   74.962   2.6286   76.496   5.1241   73.347   5.3975   87.363   2.9327   85.530   3.1553 1.832230 4.307720 
1 1 1   -7   34    2 o   90.041   2.2592   81.884   2.8470   91.595   5.5357   71.602   5.8614   95.599   2.8953   84.483   3.4690 11.11568 4.518469 
1 1 1   -7   34    3 o   80.026   2.2107   64.671   2.4643   69.501   4.6111   59.127   5.2931   83.281   2.7684   76.771   3.4473 6.510284 4.421305 
1 1 1   -7   34    4 o  117.283   2.4844  137.788   5.8276  137.788   5.8276  ?   ?   117.283   2.4844  ?   ?       ?      ? 
1 1 1   -7   34    5 o   80.292   2.0871   64.549   3.3515   64.549   3.3515  ?   ?    80.292   2.0871  ?   ?       ?      ? 
1 1 1   -7   34    6 o  101.840   2.2352  103.867   4.5527  103.867   4.5527  ?   ?   101.840   2.2352  ?   ?       ?      ? 
1 1 1   -7   34    7 o  177.744   3.4126  317.095   12.131  317.095   12.131  ?   ?   177.744   3.4126  ?   ?       ?      ? 
1 1 1   -7   34    8 o  107.310   4.0594  115.817   8.7122  115.817   8.7122  ?   ?   107.310   4.0594  ?   ?       ?      ? 
1 1 1   -7   34    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   34   10 o   24.031   1.3702   5.3830   0.4205   4.3100   0.6359   7.4772   1.2411   20.750   1.5323   27.313   2.2720 -6.563229 2.740427 
1 1 1   -7   34   11 o   46.955   1.1006   21.033   0.6508   18.478   0.9861   25.992   1.9139   42.972   1.1474   50.938   1.8786 -7.966160 2.201275 
1 1 1   -7   34   12 o   49.477   1.2849   24.825   0.8100   25.706   1.2995   23.366   2.1504   50.680   1.2820   48.275   2.2272 2.404713 2.569867 
1 1 1   -7   34   13 o   29.235   1.6034   7.9651   0.5484   6.9181   0.7834   10.408   1.8278   26.285   1.4901   32.185   2.8396 -5.899462 3.206856 
1 1 1   -7   34   14 o   57.395   1.5034   32.281   1.0244   30.824   1.5114   35.346   3.1795   55.484   1.3620   59.307   2.6806 -3.822186 3.006761 
1 1 1   -7   34   15 o   55.159   1.4903   29.385   1.0215   26.754   1.5421   34.548   3.0259   51.682   1.4919   58.635   2.5803 -6.952877 2.980565 
1 1 1   -7   34   16 o   87.338   1.6604   76.732   1.7566   76.975   2.6696   76.265   5.1364   87.653   1.5228   87.023   2.9512 0.6300659 3.320892 
1 1 1   -7   34   17 o   93.569   1.6652   87.994   1.9685   88.010   3.0966   87.967   5.4036   93.699   1.6524   93.440   2.8915 0.2585144 3.330355 
1 1 1   -7   34   18 o   60.460   1.6102   37.237   1.1331   38.160   1.6865   35.346   3.4529   61.717   1.3663   59.203   2.9162 2.513927 3.220407 
1 1 1   -7   34   19 o   22.140   3.1067   5.2589   0.7441   5.5142   1.0598   4.6571   2.4975   23.415   2.2631   20.864   5.7867 2.550962 6.213486 
1 1 1   -7   34   20 o   33.647   1.9675   11.506   0.8023   11.692   1.2257   11.154   2.3224   34.130   1.7957   33.164   3.5014 0.9659081 3.935014 
1 1 1   -7   34   21 o   22.435   2.7409   4.9588   0.7058   4.4544   1.0260   6.0703   2.2610   21.022   2.4404   23.847   4.9087 -2.825333 5.481846 
1 1 1   -7   34   22 o   49.635   1.7867   23.534   1.0531   21.043   1.5299   29.037   3.3792   45.778   1.6709   53.492   3.1586 -7.713856 3.573329 
1 1 1   -7   34   23 o   18.831   3.9113   3.5906   0.9492   3.5389   1.3271   3.7202   3.3331   18.270   3.7607   19.391   6.8594 -1.120827 7.822681 
1 1 1   -7   34   24 o   52.647   2.0135   27.930   1.1972   27.550   1.7295   28.785   3.8891   52.346   1.6520   52.948   3.6726 -0.6014214 4.027079 
1 1 1   -7   34   25 o   19.705   3.6468   4.1295   0.9232   4.2977   1.3332   3.7509   3.0013   20.481   3.2549   18.929   6.5271 1.551088 7.293624 
1 1 1   -7   34   26 o   56.577   2.0497   33.183   1.4047   34.185   2.1596   31.319   4.0182   58.193   1.8556   54.961   3.6555 3.231663 4.099458 
1 1 1   -7   34   27 o   19.032   4.0867   3.6878   0.9965   3.1212   1.3947   5.1057   3.4898   16.919   4.1480   21.145   7.0427 -4.226278 8.173498 
1 1 1   -7   34   28 o   39.742   2.7508   17.375   1.0856   18.401   1.5145   14.776   3.8339   42.673   1.7745   36.811   5.2075 5.862530 5.501589 
1 1 1   -7   34   29 o   10.294   3.1227  -0.2241   0.8594  -1.4469   1.7234   0.9923   1.7142   8.6075   4.0286   11.980   4.7723 -3.372588 6.245365 
1 1 1   -7   34   30 o   14.784   3.4072   2.3526   0.8286   3.0290   1.7326   1.7326   1.5882   16.372   4.9071   13.197   4.7282 3.175410 6.814400 
1 1 1   -7   34   31 o   22.890   3.5664   6.0648   1.1039   6.2239   1.9538   5.8583   2.5375   23.644   4.2898   22.136   5.6987 1.507135 7.132881 
1 1 1   -7   34   32 o   21.782   3.3553   5.4306   0.9730   5.1886   1.6558   5.7754   2.3593   21.600   3.9824   21.965   5.4011 -0.3654938 6.710527 
1 1 1   -7   34   33 o   17.657   3.5648   3.7037   0.9260   3.4191   1.6896   4.0489   2.0490   17.035   4.7710   18.280   5.2981 -1.245291 7.129667 
1 1 1   -7   34   34 o   16.159   3.6711   2.9699   0.8363   2.4361   1.2257   4.1165   2.6327   14.516   4.0630   17.802   6.1155 -3.285662 7.342165 
1 1 1   -7   34   35 o   20.584   3.2603   4.9859   0.9146   3.9967   1.6159   6.2761   2.1074   18.321   4.4482   22.847   4.7678 -4.525839 6.520617 
1 1 1   -7   34   36 o   9.2602   2.9897  -0.5887   0.8636  -0.0522   1.8801  -1.0445   1.5974   10.202   4.5428   8.3181   3.8879 1.884174 5.979311 
1 1 1   -7   35    1 o   58.355   2.6663   33.832   2.1776   41.238   4.8660   27.832   3.9414   64.071   3.7974   52.640   3.7437 11.43142 5.332513 
1 1 1   -7   35    2 o   76.621   2.6378   58.716   2.8462   66.810   6.0918   51.619   5.3422   81.556   3.7347   71.687   3.7261 9.868332 5.275580 
1 1 1   -7   35    3 o  105.836   2.7520  112.608   4.0868  134.615   8.5555   92.482   7.8244  115.765   3.6952   95.907   4.0792 19.85828 5.504004 
1 1 1   -7   35    4 o   44.017   2.5439   19.418   2.2395   19.418   2.2395  ?   ?    44.017   2.5439  ?   ?       ?      ? 
1 1 1   -7   35    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   35    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   35    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   35    8 o   50.046   2.1270   25.098   2.1289   25.098   2.1289  ?   ?    50.046   2.1270  ?   ?       ?      ? 
1 1 1   -7   35    9 o  104.411   1.3915  104.384   1.8307   92.421   2.7802  127.451   5.3606   96.086   1.4467  112.737   2.3775 -16.65060 2.783066 
1 1 1   -7   35   10 o  100.230   1.4485   98.587   1.9036   91.625   3.0474  110.174   5.0719   95.658   1.5929  104.803   2.4197 -9.145676 2.896939 
1 1 1   -7   35   11 o   56.552   1.2111   31.435   0.9090   29.212   1.4776   34.990   2.3624   54.019   1.3677   59.085   1.9991 -5.066067 2.422209 
1 1 1   -7   35   12 o   19.283   2.1906   3.9522   0.4907   4.2670   0.7588   3.3761   1.3885   20.634   1.8387   17.932   3.9767 2.701757 4.381219 
1 1 1   -7   35   13 o   19.022   2.1529   3.4329   0.5289   1.9016   0.8356   6.0733   1.4408   13.475   3.1533   24.569   2.9321 -11.09444 4.305811 
1 1 1   -7   35   14 o   25.072   1.8909   5.9348   0.6137   4.7954   0.9431   8.0578   1.7572   21.860   2.1571   28.284   3.1063 -6.423660 3.781879 
1 1 1   -7   35   15 o   35.909   1.6153   13.363   0.7108   14.374   1.1182   11.600   1.9507   37.878   1.4761   33.941   2.8737 3.937534 3.230643 
1 1 1   -7   35   16 o   13.933   3.0756   1.8971   0.6386   2.1443   0.9646   1.4131   1.8893   14.283   3.4175   13.584   5.1145 0.6993179 6.151161 
1 1 1   -7   35   17 o   50.098   1.6607   25.233   0.9767   25.224   1.4500   25.252   2.9921   50.171   1.4451   50.025   2.9907 0.1459427 3.321476 
1 1 1   -7   35   18 o   74.723   1.6507   54.856   1.4627   52.331   2.1565   60.177   4.5466   72.250   1.4924   77.197   2.9448 -4.947090 3.301378 
1 1 1   -7   35   19 o   66.082   1.6093   44.422   1.3285   45.699   2.0890   42.191   3.6495   67.507   1.5472   64.657   2.8222 2.850731 3.218519 
1 1 1   -7   35   20 f   31.229   2.3182   9.7561   0.8663   9.4802   1.2933   10.316   2.6235   30.699   2.1064   31.759   4.1304 -1.059483 4.636470 
1 1 1   -7   35   21 o   54.722   1.8771   30.867   1.2106   32.096   1.8278   28.456   3.5850   56.545   1.6163   52.899   3.3885 3.645748 3.754265 
1 1 1   -7   35   22 f   11.955   3.1042   0.1013   0.8473   2.1228   1.1919  -4.8691   2.9307   14.182   4.0187   9.7284   4.7322 4.453568 6.208322 
1 1 1   -7   35   23 o   27.572   2.9581   8.2479   0.9348   8.8443   1.4377   7.1393   2.6726   29.570   2.4310   25.573   5.3937 3.996906 5.916191 
1 1 1   -7   35   24 o   24.757   3.5280   7.1214   0.8995   7.8612   1.2534   5.2408   3.1857   27.878   2.2480   21.637   6.6884 6.240782 7.056093 
1 1 1   -7   35   25 o   10.863   3.4440  -0.4159   0.9364   0.1905   1.3394  -1.8248   3.1119   9.6424   4.0637   12.084   5.5616 -2.441790 6.888021 
1 1 1   -7   35   26 o   45.331   2.1742   20.292   1.2232   18.374   1.8463   24.060   3.6250   42.579   2.1681   48.083   3.7695 -5.504028 4.348490 
1 1 1   -7   35   27 o   19.628   3.9663   4.3010   1.0739   4.7770   1.5360   3.1949   3.5697   21.089   3.7784   18.167   6.9749 2.922850 7.932589 
1 1 1   -7   35   28 f   52.314   2.1041   27.832   1.4071   26.634   2.2149   29.918   3.8584   51.176   2.1640   53.452   3.6093 -2.275345 4.208284 
1 1 1   -7   35   29 o   39.339   2.6660   14.724   1.1757   12.125   1.6282   21.476   4.2301   34.417   2.3653   44.260   4.7787 -9.842464 5.332079 
1 1 1   -7   35   30 f   16.539   4.5523   2.1263   1.3408   0.1720   1.9630   6.3375   4.2301   11.112   4.8074   21.966   7.7318 -10.85405 9.104545 
1 1 1   -7   35   31 o   11.262   3.4499   0.1222   1.0188   0.6820   1.8094  -0.5990   2.3316   11.492   4.7761   11.032   4.9797 0.4608135 6.899896 
1 1 1   -7   35   32 o   12.543   3.0378   1.0848   0.7806   3.3178   1.6589  -0.9001   1.4746   16.831   4.7318   8.2562   3.8109 8.574575 6.075620 
1 1 1   -7   35   33 o   33.673   2.1385   11.928   1.0058   10.669   1.8002   13.523   2.2794   31.803   2.8302   35.543   3.2065 -3.740612 4.276918 
1 1 1   -7   35   34 o   15.403   3.5472   2.8200   0.8866   2.9460   1.6005   2.6634   1.9876   15.744   4.7158   15.061   5.3001 0.6826839 7.094346 
1 1 1   -7   35   35 o   19.865   3.8961   5.0325   1.1126   4.6141   1.9507   5.5880   2.5897   19.281   5.0128   20.448   5.9659 -1.166431 7.792277 
1 1 1   -7   36    1 o   58.779   2.1539   34.906   1.7666   37.352   3.3178   32.121   3.7786   61.019   2.7186   56.539   3.3416 4.480316 4.307771 
1 1 1   -7   36    2 f   45.781   2.1940   21.852   1.3203   25.445   2.3101   17.059   3.0812   50.386   2.2925   41.177   3.7415 9.208988 4.387928 
1 1 1   -7   36    3 o   52.569   3.0884   27.752   3.2471   27.752   3.2471  ?   ?    52.569   3.0884  ?   ?       ?      ? 
1 1 1   -7   36    4 o   81.874   1.9549   67.151   3.2010   67.151   3.2010  ?   ?    81.874   1.9549  ?   ?       ?      ? 
1 1 1   -7   36    5 f   15.498   4.5814   2.4607   1.5176   2.4607   1.5176  ?   ?    15.498   4.5814  ?   ?       ?      ? 
1 1 1   -7   36    6 o   22.175   3.2417   4.9428   1.4377   4.9428   1.4377  ?   ?    22.175   3.2417  ?   ?       ?      ? 
1 1 1   -7   36    7 o   66.690   2.0176   44.569   2.6911   44.569   2.6911  ?   ?    66.690   2.0176  ?   ?       ?      ? 
1 1 1   -7   36    8 o   70.706   2.1441   50.117   3.0321   50.117   3.0321  ?   ?    70.706   2.1441  ?   ?       ?      ? 
1 1 1   -7   36    9 o   84.795   1.4401   71.989   2.4422   71.989   2.4422  ?   ?    84.795   1.4401  ?   ?       ?      ? 
1 1 1   -7   36   10 o   41.612   1.1052   17.014   0.5975   15.993   0.9492   18.748   1.6128   39.973   1.1874   43.251   1.8645 -3.277828 2.210464 
1 1 1   -7   36   11 f   16.812   2.1590   2.9581   0.4284   3.0843   0.6543   2.7187   1.2411   17.541   1.8652   16.083   3.8943 1.457458 4.317914 
1 1 1   -7   36   12 o   41.252   1.3291   17.915   0.6943   20.708   1.1612   13.763   1.7265   45.479   1.2766   37.024   2.3315 8.455009 2.658165 
1 1 1   -7   36   13 o   70.739   1.4486   49.986   1.3286   49.284   2.1350   51.143   3.5174   70.138   1.5220   71.341   2.4652 -1.203156 2.897237 
1 1 1   -7   36   14 o   13.370   2.8281   1.7318   0.5363   1.3302   0.8448   2.4299   1.4684   11.420   3.4273   15.320   4.4996 -3.899709 5.656202 
1 1 1   -7   36   15 o   46.434   1.5084   20.927   0.8540   19.387   1.2749   24.051   2.5866   43.987   1.4491   48.880   2.6459 -4.892502 3.016746 
1 1 1   -7   36   16 o   48.174   1.8262   25.200   0.9776   28.450   1.4715   18.767   2.9123   53.285   1.3808   43.063   3.3814 10.22177 3.652415 
1 1 1   -7   36   17 o   56.456   1.6200   32.720   1.1055   34.188   1.7019   29.998   3.1549   58.400   1.4571   54.511   2.8938 3.889008 3.239981 
1 1 1   -7   36   18 o   59.842   1.8236   35.449   1.2334   34.419   1.7725   37.807   4.0550   58.589   1.5127   61.094   3.3187 -2.505436 3.647165 
1 1 1   -7   36   19 o   35.608   2.0192   12.102   0.8101   10.998   1.1428   14.792   2.7832   33.097   1.7264   38.119   3.6507 -5.022900 4.038319 
1 1 1   -7   36   20 o   63.331   1.8153   40.986   1.3451   41.924   2.0091   39.085   4.0704   64.634   1.5542   62.028   3.2811 2.605381 3.630583 
1 1 1   -7   36   21 o   19.372   3.1736   3.9862   0.7597   4.1595   1.1305   3.6311   2.3163   20.262   2.7897   18.482   5.7012 1.780331 6.347124 
1 1 1   -7   36   22 f   33.159   2.3620   10.195   0.9295   8.2821   1.3271   14.666   3.1027   28.631   2.3176   37.686   4.1165 -9.055363 4.724056 
1 1 1   -7   36   23 o   25.488   3.0689   6.0205   0.8836   4.5373   1.2349   9.7505   3.1058   21.098   2.9266   29.877   5.3951 -8.778820 6.137793 
1 1 1   -7   36   24 o   9.6388   3.2432  -1.2150   0.7281  -1.7142   0.9708   0.2826   2.9123   5.5586   2.7082   13.719   5.8941 -8.160494 6.486475 
1 1 1   -7   36   25 o   15.024   3.8453   1.6800   0.9407   0.3656   1.3855   4.4605   2.9307   10.093   4.1861   19.955   6.4514 -9.861385 7.690520 
1 1 1   -7   36   26 o   40.465   2.6121   17.204   1.1853   17.434   1.7265   16.702   3.7816   41.470   2.0816   39.461   4.7916 2.009651 5.224251 
1 1 1   -7   36   27 o   18.463   3.9292   3.7469   1.0713   4.4083   1.5329   2.2118   3.5574   20.154   3.9437   16.773   6.7972 3.380762 7.858398 
1 1 1   -7   36   28 o   50.847   2.3043   25.701   1.3996   23.166   2.0521   31.138   4.4022   47.685   2.1517   54.010   4.0753 -6.324894 4.608514 
1 1 1   -7   36   29 o   13.480   3.8085   0.7971   1.1219   2.2057   1.5606  -2.8047   3.9905   14.253   4.7096   12.706   5.9865 1.547594 7.616970 
1 1 1   -7   36   30 o   17.352   4.0588   3.2239   1.0879   3.7786   1.4868   1.7111   4.0550   18.387   4.1426   16.318   6.9810 2.068247 8.117617 
1 1 1   -7   36   31 o   16.937   3.3507   2.8468   1.0822   5.0934   1.5329  -2.5467   3.6803   21.811   3.5141   12.062   5.7061 9.748526 6.701435 
1 1 1   -7   36   32 o   41.723   3.3417   20.076   1.5132   20.693   2.2057   18.727   4.8200   44.638   2.4707   38.809   6.2099 5.828911 6.683306 
1 1 1   -7   36   33 o   17.194   3.5140   3.4370   0.9116   2.0644   1.5759   5.3207   2.1627   13.568   4.7247   20.821   5.2028 -7.253054 7.027956 
1 1 1   -7   36   34 o   9.8435   3.1166  -1.0117   0.9941   0.8786   1.7449  -3.5144   2.3101   11.312   4.6951   8.3747   4.0999 2.937541 6.233241 
1 1 1   -7   36   35 o   11.890   3.5348   0.9851   1.0129   1.3578   2.0398   0.6175   2.0122   12.457   5.1128   11.322   4.8824 1.134982 7.069581 
1 1 1   -7   37    1 o   24.389   3.3349   6.1951   1.1195   4.3868   2.1750   8.1131   2.3071   20.416   5.2863   28.363   4.0671 -7.946934 6.669779 
1 1 1   -7   37    2 o   26.061   3.5306   7.1167   1.2590   8.4111   2.4207   5.7139   2.6235   28.871   4.1924   23.251   5.6820 5.619484 7.061258 
1 1 1   -7   37    3 o   55.660   1.9097   31.039   2.1258   31.039   2.1258  ?   ?    55.660   1.9097  ?   ?       ?      ? 
1 1 1   -7   37    4 o   50.897   1.9043   25.955   1.9384   25.955   1.9384  ?   ?    50.897   1.9043  ?   ?       ?      ? 
1 1 1   -7   37    5 o   23.819   3.2952   5.7078   1.5698   5.7078   1.5698  ?   ?    23.819   3.2952  ?   ?       ?      ? 
1 1 1   -7   37    6 o   41.252   2.1969   17.065   1.8125   17.065   1.8125  ?   ?    41.252   2.1969  ?   ?       ?      ? 
1 1 1   -7   37    7 o   50.038   2.0935   25.107   2.0951   25.107   2.0951  ?   ?    50.038   2.0935  ?   ?       ?      ? 
1 1 1   -7   37    8 o   97.385   2.3312   95.189   4.5404   95.189   4.5404  ?   ?    97.385   2.3312  ?   ?       ?      ? 
1 1 1   -7   37    9 o  105.270   1.5131  110.997   3.1857  110.997   3.1857  ?   ?   105.270   1.5131  ?   ?       ?      ? 
1 1 1   -7   37   10 o   58.820   1.1165   34.347   0.8774   33.076   1.4531   36.283   2.2149   57.478   1.2640   60.161   1.8408 -2.682735 2.233007 
1 1 1   -7   37   11 o   28.294   1.4857   8.3422   0.5316   9.2866   0.8724   6.8690   1.3609   30.449   1.4326   26.139   2.6032 4.310299 2.971351 
1 1 1   -7   37   12 o   61.106   1.2933   37.381   1.0091   37.193   1.6005   37.703   2.7310   60.941   1.3132   61.272   2.2286 -0.3313866 2.586699 
1 1 1   -7   37   13 o   21.477   1.9640   4.2810   0.5420   3.2440   0.8202   6.3007   1.5974   17.968   2.2824   24.985   3.1968 -7.016232 3.927990 
1 1 1   -7   37   14 o   42.804   1.4870   18.888   0.8088   20.355   1.3148   16.543   2.1012   45.069   1.4587   40.538   2.5917 4.530941 2.973977 
1 1 1   -7   37   15 o   32.323   1.9737   10.789   0.7055   11.188   1.0230   9.9010   2.2733   33.406   1.5311   31.241   3.6383 2.165342 3.947380 
1 1 1   -7   37   16 f   37.939   2.0088   14.504   0.8569   14.469   1.2380   14.583   2.7832   37.981   1.6298   37.897   3.6721 0.8407974E-01 4.017561 
1 1 1   -7   37   17 o   75.110   1.6477   56.748   1.5274   56.663   2.3531   56.906   4.3530   75.164   1.5653   75.057   2.8998 0.1071472 3.295333 
1 1 1   -7   37   18 o   20.065   3.2435   4.1766   0.8014   4.1533   1.1950   4.2240   2.4330   20.259   2.9493   19.870   5.7778 0.3891048 6.487022 
1 1 1   -7   37   19 o   16.843   3.0634   3.0341   0.6788   3.5389   0.9830   1.9077   2.1934   18.716   2.6261   14.971   5.5355 3.745889 6.126884 
1 1 1   -7   37   20 o   10.685   3.0330   0.1308   0.7529   1.2872   1.1366  -2.1381   2.2303   11.677   4.0176   9.6928   4.5448 1.983765 6.066014 
1 1 1   -7   37   21 o   43.812   2.4137   20.915   1.1485   23.040   1.6927   16.429   3.5727   47.856   1.7685   39.769   4.4919 8.087643 4.827494 
1 1 1   -7   37   22 o   48.893   2.3587   25.852   1.2699   28.155   1.8770   21.034   3.9260   52.875   1.7749   44.912   4.3708 7.963303 4.717473 
1 1 1   -7   37   23 f   19.763   3.5467   4.3012   0.8772   4.7524   1.2411   3.2133   2.9921   21.576   2.8761   17.951   6.4841 3.624508 7.093311 
1 1 1   -7   37   24 o   14.524   3.6208   0.8740   0.9552  -1.2995   1.4469   5.0964   2.8109   7.8910   3.6929   21.156   6.2292 -13.26525 7.241534 
1 1 1   -7   37   25 o   16.549   3.9070   2.7631   0.9487   2.6573   1.3701   3.0013   3.0843   15.603   4.2686   17.495   6.5451 -1.892127 7.813982 
1 1 1   -7   37   26 o   36.815   2.5461   14.396   1.0990   14.908   1.6589   13.391   3.2563   38.304   2.1654   35.326   4.6089 2.977505 5.092246 
1 1 1   -7   37   27 o   11.073   3.5916  -0.6805   1.0451   0.0369   1.4592  -2.4914   3.6833   9.6477   4.1590   12.498   5.8566 -2.850361 7.183159 
1 1 1   -7   37   28 o   47.700   2.3391   22.896   1.3521   20.847   2.0091   27.113   4.1349   45.169   2.2240   50.232   4.1158 -5.062618 4.678261 
1 1 1   -7   37   29 o   11.806   3.8177  -0.4417   1.1795  -0.0584   1.6865  -1.3332   3.9229   10.085   4.4099   13.527   6.2331 -3.441589 7.635358 
1 1 1   -7   37   30 o   11.908   3.9470  -0.5483   1.0919  -1.1981   1.4715   1.3210   4.2332   7.9359   3.7157   15.880   6.9649 -7.944087 7.894055 
1 1 1   -7   37   31 o   12.794   3.7955   0.3297   1.1867   1.9046   1.6589  -3.6280   4.1687   13.407   4.8294   12.181   5.8567 1.225787 7.591070 
1 1 1   -7   37   32 o   10.580   3.7166  -1.9492   1.1789  -2.0521   1.5606  -1.6312   4.8200   7.3256   3.5372   13.834   6.5375 -6.508208 7.433108 
1 1 1   -7   37   33 o   12.258   4.1000   0.0058   1.1335   0.0983   1.4254  -0.3533   5.5357   9.3588   4.0734   15.158   7.1168 -5.799170 8.200086 
1 1 1   -7   37   34 o   21.305   4.6438   4.9270   1.2057   2.0797   1.6128   13.360   4.7770   13.464   4.7706   29.147   7.9687 -15.68346 9.287584 
1 1 1   -7   38    1 o   99.686   2.3837  100.099   3.3523  110.868   6.8843   89.877   6.5341  104.932   3.2804   94.441   3.4594 10.49062 4.767420 
1 1 1   -7   38    2 o   92.155   2.2869   85.468   2.9790   83.515   5.8245   87.512   6.0979   91.085   3.1973   93.225   3.2705 -2.139748 4.573746 
1 1 1   -7   38    3 o   55.845   1.7300   31.248   1.9323   31.248   1.9323  ?   ?    55.845   1.7300  ?   ?       ?      ? 
1 1 1   -7   38    4 o   56.899   1.8816   32.453   2.1412   32.453   2.1412  ?   ?    56.899   1.8816  ?   ?       ?      ? 
1 1 1   -7   38    5 o   27.238   2.7632   7.4588   1.5053   7.4588   1.5053  ?   ?    27.238   2.7632  ?   ?       ?      ? 
1 1 1   -7   38    6 o   15.066   4.7724   2.2764   1.6097   2.2764   1.6097  ?   ?    15.066   4.7724  ?   ?       ?      ? 
1 1 1   -7   38    7 o   40.967   2.1222   16.838   1.7388   16.838   1.7388  ?   ?    40.967   2.1222  ?   ?       ?      ? 
1 1 1   -7   38    8 o   99.079   2.1828   98.519   4.3254   98.519   4.3254  ?   ?    99.079   2.1828  ?   ?       ?      ? 
1 1 1   -7   38    9 o   23.784   3.4487   5.7108   1.6404   5.7108   1.6404  ?   ?    23.784   3.4487  ?   ?       ?      ? 
1 1 1   -7   38   10 o   43.686   1.1047   19.088   0.6018   18.997   0.9339   19.252   1.6927   43.564   1.0718   43.807   1.9320 -0.2427216 2.209377 
1 1 1   -7   38   11 o   34.385   1.2875   12.113   0.5494   12.761   0.8663   10.989   1.5022   35.699   1.2134   33.072   2.2711 2.627186 2.574939 
1 1 1   -7   38   12 o   29.701   1.5637   8.3663   0.5765   7.2407   0.8602   10.654   1.7480   26.875   1.6003   32.527   2.6870 -5.651297 3.127424 
1 1 1   -7   38   13 o  119.361   1.7700  144.880   2.6720  148.989   4.2486  137.917   7.2008  121.866   1.7431  116.855   3.0811 5.010628 3.539972 
1 1 1   -7   38   14 o   28.236   2.0354   8.3700   0.6685   9.0071   1.0138   7.1363   1.9630   29.963   1.6917   26.509   3.7026 3.454649 4.070731 
1 1 1   -7   38   15 o   29.304   1.9406   8.6131   0.7223   8.4787   1.1366   8.8474   1.9814   29.054   1.9560   29.554   3.3522 -0.4999695 3.881141 
1 1 1   -7   38   16 o   83.197   1.7945   69.437   1.7835   68.745   2.6726   70.825   5.3606   82.777   1.6144   83.618   3.2054 -0.8408890 3.589015 
1 1 1   -7   38   17 f   45.507   1.7813   20.914   0.9347   20.951   1.3732   20.834   2.9276   45.700   1.5024   45.314   3.2303 0.3856239 3.562613 
1 1 1   -7   38   18 o   33.112   2.3476   11.623   0.8483   12.380   1.2349   9.9625   2.7095   35.103   1.7590   31.120   4.3533 3.982956 4.695205 
1 1 1   -7   38   19 o   32.549   2.7771   11.948   0.9691   13.766   1.4807   8.5064   2.8047   36.973   2.0024   28.124   5.1806 8.849533 5.554114 
1 1 1   -7   38   20 o   36.121   2.2181   12.846   0.8786   12.190   1.2349   14.463   3.0443   34.808   1.7739   37.435   4.0662 -2.627361 4.436286 
1 1 1   -7   38   21 o   49.673   2.2292   26.299   1.2015   27.995   1.7449   22.548   3.8584   52.749   1.6540   46.596   4.1403 6.152122 4.458408 
1 1 1   -7   38   22 o   23.472   3.6009   6.8272   0.9304   8.1500   1.2902   3.4068   3.3362   28.364   2.2744   18.579   6.8333 9.784983 7.201859 
1 1 1   -7   38   23 o   31.496   2.9849   9.6120   0.9859   8.5832   1.3394   12.482   3.7355   29.081   2.3029   33.912   5.5077 -4.831106 5.969756 
1 1 1   -7   38   24 o   12.699   3.4849   0.8668   0.9305   1.9292   1.3947  -1.2626   2.7955   13.625   4.4523   11.773   5.3623 1.851687 6.969741 
1 1 1   -7   38   25 o   44.785   2.5168   21.871   1.2975   23.848   1.9753   18.085   3.7816   48.495   2.0366   41.076   4.6032 7.418228 5.033594 
1 1 1   -7   38   26 o   12.917   3.9879   0.4480   1.0799   0.0338   1.5237   1.4561   3.7079   9.8461   4.2473   15.989   6.7509 -6.142722 7.975844 
1 1 1   -7   38   27 o   11.959   3.7289   0.4515   0.8315   0.4884   1.0752   0.3256   3.6680   9.2923   3.7487   14.625   6.4471 -5.333130 7.457704 
1 1 1   -7   38   28 o   14.201   3.7503   1.5305   0.9975   2.5344   1.3486  -1.3210   3.8308   15.033   4.2794   13.369   6.1600 1.663864 7.500609 
1 1 1   -7   38   29 o   14.927   4.0334   1.9007   1.0768   2.5221   1.4500   0.1075   4.1841   14.953   4.4906   14.900   6.7013 0.5243492E-01 8.066783 
1 1 1   -7   38   30 o   13.024   4.1110  -0.3005   1.1183  -2.0337   1.5329   4.3745   4.1349   7.3167   3.5262   18.731   7.4276 -11.41407 8.222079 
1 1 1   -7   38   31 o   15.894   4.2212   2.7120   1.2147   3.1273   1.7111   1.6957   4.1871   16.167   4.8828   15.622   6.8870 0.5445337 8.442352 
1 1 1   -7   38   32 o   27.828   4.4331   9.6062   1.3954   8.9672   1.9692   11.161   4.7892   28.812   3.4172   26.844   8.1813 1.968103 8.866258 
1 1 1   -7   38   33 o   23.049   4.7803   6.4116   1.2459   4.7217   1.6404   11.747   5.1794   20.084   4.2181   26.014   8.5799 -5.930431 9.560677 
1 1 1   -7   38   34 o   18.970   4.2637   4.8638   1.2687   5.2808   1.6988   3.6342   5.0104   21.174   4.1598   16.766   7.4440 4.407930 8.527464 
1 1 1   -7   39    1 o   42.331   2.5391   18.149   1.5108   19.252   2.9123   16.961   3.1396   43.700   3.3321   40.963   3.8322 2.736671 5.078272 
1 1 1   -7   39    2 o   57.822   2.2823   33.308   1.8464   40.686   4.1349   27.356   3.3362   63.538   3.2539   52.107   3.2013 11.43114 4.564660 
1 1 1   -7   39    3 o   63.348   2.0755   40.259   2.6296   40.259   2.6296  ?   ?    63.348   2.0755  ?   ?       ?      ? 
1 1 1   -7   39    4 o   14.539   4.7373   2.0797   1.5790   2.0797   1.5790  ?   ?    14.539   4.7373  ?   ?       ?      ? 
1 1 1   -7   39    5 o   36.531   2.6447   13.418   1.9323   13.418   1.9323  ?   ?    36.531   2.6447  ?   ?       ?      ? 
1 1 1   -7   39    6 o   52.391   2.1314   27.550   2.2333   27.550   2.2333  ?   ?    52.391   2.1314  ?   ?       ?      ? 
1 1 1   -7   39    7 o   46.825   1.8042   21.986   1.6896   21.986   1.6896  ?   ?    46.825   1.8042  ?   ?       ?      ? 
1 1 1   -7   39    8 o   44.986   2.3184   20.334   2.0859   20.334   2.0859  ?   ?    44.986   2.3184  ?   ?       ?      ? 
1 1 1   -7   39    9 o   28.611   2.7326   8.2422   1.5636   8.2422   1.5636  ?   ?    28.611   2.7326  ?   ?       ?      ? 
1 1 1   -7   39   10 o   14.271   1.2916   2.0398   0.3686   2.0398   0.3686  ?   ?    14.271   1.2916  ?   ?       ?      ? 
1 1 1   -7   39   11 f   78.183   1.3072   61.064   1.2897   60.325   2.0183   62.374   3.5727   77.600   1.3004   78.765   2.2680 -1.164871 2.614349 
1 1 1   -7   39   12 o   8.4691   2.6311  -0.4470   0.6214  -1.0506   1.2042   0.1966   1.2841   7.3428   3.4101   9.5953   4.0079 -2.252480 5.262293 
1 1 1   -7   39   13 o   17.258   2.5609   2.9700   0.5345   2.7279   0.7956   3.4652   1.6282   16.462   2.4167   18.055   4.5159 -1.593542 5.121867 
1 1 1   -7   39   14 o   26.465   2.2768   7.6975   0.6765   8.8228   1.0568   5.6955   1.8801   29.647   1.7822   23.282   4.1902 6.364740 4.553506 
1 1 1   -7   39   15 o   20.413   2.6615   4.3039   0.6275   4.2609   0.9308   4.3930   1.9261   20.572   2.2624   20.255   4.8183 0.3169403 5.323012 
1 1 1   -7   39   16 o   29.235   2.2723   8.9521   0.7552   9.4525   1.1213   7.9196   2.3132   30.671   1.8279   27.798   4.1608 2.873634 4.544607 
1 1 1   -7   39   17 o   32.493   2.7100   12.715   0.8831   15.962   1.3670   6.7891   2.4945   39.861   1.7147   25.125   5.1416 14.73669 5.419987 
1 1 1   -7   39   18 o   57.939   1.8416   33.996   1.2622   34.035   1.8862   33.918   3.8154   58.202   1.6204   57.676   3.3076 0.5260544 3.683196 
1 1 1   -7   39   19 o   44.794   2.0241   20.264   0.9270   20.112   1.2749   20.668   3.3976   44.757   1.4242   44.831   3.7894 -0.7378006E-01 4.048180 
1 1 1   -7   39   20 o   18.547   3.4044   3.2529   0.8922   1.2626   1.3824   6.8751   2.5160   12.037   4.4014   25.058   5.1949 -13.02059 6.808772 
1 1 1   -7   39   21 o   11.097   3.2548   0.2384   0.7910   1.0875   1.1151  -1.8340   2.7218   11.017   3.9605   11.177   5.1661 -0.1604252 6.509554 
1 1 1   -7   39   22 o   39.873   2.5597   17.488   1.1305   19.311   1.6896   13.802   3.4161   43.715   1.9325   36.030   4.7405 7.684410 5.119303 
1 1 1   -7   39   23 o   11.646   3.5983  -0.2339   1.0033   0.8724   1.3793  -3.1857   3.6803   11.062   4.3167   12.230   5.7583 -1.167981 7.196680 
1 1 1   -7   39   24 o   25.132   3.7630   7.2204   1.0615   7.5848   1.5237   6.3836   3.4990   27.184   2.8026   23.081   6.9847 4.102427 7.525987 
1 1 1   -7   39   25 o   29.127   3.6749   7.8417   1.0576   5.9197   1.3855   14.042   4.4698   23.958   2.8914   34.296   6.7571 -10.33747 7.349748 
1 1 1   -7   39   26 f   18.852   3.4565   4.1099   1.0031   5.8890   1.3578  -0.9216   3.8400   23.858   2.8456   13.845   6.3002 10.01351 6.913033 
1 1 1   -7   39   27 o   21.237   3.3077   5.7501   1.1482   9.1453   1.5790  -3.2993   4.2086   29.744   2.6543   12.729   6.0596 17.01447 6.615450 
1 1 1   -7   39   28 o   32.108   3.6496   10.753   1.1329   9.5662   1.5176   14.248   4.4698   30.471   2.4902   33.746   6.8612 -3.275156 7.299127 
1 1 1   -7   39   29 o   13.454   4.0923   1.0836   1.0935   0.6390   1.5176   2.2303   3.9137   10.654   4.3976   16.255   6.9029 -5.600322 8.184635 
1 1 1   -7   39   30 o   20.961   3.8117   5.6722   1.2505   7.6124   1.7142   0.4393   4.6234   26.722   3.2074   15.200   6.9158 11.52208 7.623377 
1 1 1   -7   39   31 o   21.135   4.3650   5.5674   1.1845   5.2500   1.6189   6.4328   4.4145   21.566   3.8963   20.704   7.8122 0.8618374 8.729918 
1 1 1   -7   39   32 o   28.490   3.9845   10.807   1.3235   12.153   2.0152   8.2330   3.8554   33.699   2.9900   23.280   7.3868 10.41949 7.969042 
1 1 1   -7   39   33 o   19.302   4.4861   5.1238   1.4577   5.7108   2.0675   3.7202   4.9428   21.519   4.9104   17.084   7.5093 4.434626 8.972281 
1 1 1   -7   40    1 o   92.393   2.1537   86.125   2.8051   87.752   5.4006   84.366   5.8368   93.338   2.8930   91.448   3.1913 1.889580 4.307456 
1 1 1   -7   40    2 o   50.669   2.0553   25.768   2.0828   25.768   2.0828  ?   ?    50.669   2.0553  ?   ?       ?      ? 
1 1 1   -7   40    3 o   57.956   2.0195   33.709   2.3409   33.709   2.3409  ?   ?    57.956   2.0195  ?   ?       ?      ? 
1 1 1   -7   40    4 o   11.332   4.6127   0.5253   1.6466   0.5253   1.6466  ?   ?    11.332   4.6127  ?   ?       ?      ? 
1 1 1   -7   40    5 f   57.604   2.0745   33.313   2.3900   33.313   2.3900  ?   ?    57.604   2.0745  ?   ?       ?      ? 
1 1 1   -7   40    6 o   43.096   2.3095   18.665   1.9907   18.665   1.9907  ?   ?    43.096   2.3095  ?   ?       ?      ? 
1 1 1   -7   40    7 o   48.538   2.1392   23.664   2.0767   23.664   2.0767  ?   ?    48.538   2.1392  ?   ?       ?      ? 
1 1 1   -7   40    8 o   16.802   4.8151   2.9614   1.7019   2.9614   1.7019  ?   ?    16.802   4.8151  ?   ?       ?      ? 
1 1 1   -7   40    9 o   47.147   2.1861   22.343   2.0613   22.343   2.0613  ?   ?    47.147   2.1861  ?   ?       ?      ? 
1 1 1   -7   40   10 o   50.858   1.0450   25.897   1.0629   25.897   1.0629  ?   ?    50.858   1.0450  ?   ?       ?      ? 
1 1 1   -7   40   11 o   59.113   1.1535   35.329   0.9377   37.248   1.6835   32.916   2.1166   60.965   1.3807   57.261   1.8482 3.703545 2.306974 
1 1 1   -7   40   12 o   29.350   1.6563   9.1628   0.5592   10.122   0.8509   7.3236   1.6312   31.782   1.3387   26.917   3.0301 4.864611 3.312625 
1 1 1   -7   40   13 o   39.165   1.5381   15.585   0.7214   15.904   1.0936   14.967   2.1197   39.831   1.3728   38.499   2.7529 1.332134 3.076231 
1 1 1   -7   40   14 o   19.620   2.6441   3.7667   0.6196   3.2563   0.9155   4.8353   1.9169   17.964   2.5481   21.276   4.6338 -3.312330 5.288130 
1 1 1   -7   40   15 o   26.892   2.0717   7.0855   0.6687   6.6079   0.9892   8.0824   2.0644   25.635   1.9294   28.149   3.6668 -2.514477 4.143453 
1 1 1   -7   40   16 o   24.209   2.2171   5.4081   0.6950   3.5144   1.0568   9.0470   2.0306   18.624   2.8372   29.795   3.4076 -11.17115 4.434128 
1 1 1   -7   40   17 o   37.884   1.9152   14.951   0.9222   16.205   1.5053   12.967   2.3808   40.125   1.8758   35.643   3.3398 4.481312 3.830454 
1 1 1   -7   40   18 o   60.543   1.8501   39.224   1.3292   43.905   2.0797   30.935   3.6833   66.094   1.5733   54.992   3.3490 11.10204 3.700151 
1 1 1   -7   40   19 o   30.681   2.4716   10.118   0.8853   11.050   1.3578   8.3712   2.5436   33.081   2.0522   28.281   4.4970 4.799885 4.943120 
1 1 1   -7   40   20 o   59.663   2.0514   35.010   1.2857   33.257   1.7695   39.669   4.7032   57.493   1.5389   61.832   3.8032 -4.339664 4.102741 
1 1 1   -7   40   21 o   14.685   3.8784   1.8166   0.8650   1.6251   1.1827   2.3378   3.2195   12.595   4.1000   16.774   6.5847 -4.179298 7.756855 
1 1 1   -7   40   22 o   27.549   3.6598   8.0646   1.0553   7.6800   1.4684   9.0470   3.7509   27.414   2.6782   27.683   6.8120 -0.2693939 7.319590 
1 1 1   -7   40   23 o   27.546   3.3785   7.7335   1.0342   6.7768   1.4715   9.9963   3.4806   25.681   2.8650   29.411   6.1196 -3.730839 6.757029 
1 1 1   -7   40   24 o   19.044   3.8396   3.9333   0.9089   4.2885   1.1919   2.7924   3.8277   20.388   2.9232   17.701   7.1011 2.686491 7.679260 
1 1 1   -7   40   25 o   16.185   3.8806   2.6506   0.9788   3.1089   1.3486   1.4377   3.5697   16.741   4.0631   15.629   6.6126 1.112340 7.761157 
1 1 1   -7   40   26 o   22.993   3.4483   7.1374   1.0631   9.7812   1.5544   1.4162   3.3638   30.816   2.5221   15.170   6.4189 15.64587 6.896597 
1 1 1   -7   40   27 o   12.680   3.9331  -0.0281   0.8911  -1.2227   1.1643   3.8676   3.7970   6.8227   3.2202   18.538   7.1768 -11.71498 7.866109 
1 1 1   -7   40   28 o   25.193   4.0616   6.5266   1.0371   5.1118   1.3640   11.016   4.3284   22.014   3.0980   28.373   7.5093 -6.359488 8.123236 
1 1 1   -7   40   29 o   21.139   4.4043   5.2245   1.1213   4.5926   1.4961   7.1147   4.4759   20.270   3.8301   22.008   7.9323 -1.738476 8.808583 
1 1 1   -7   40   30 o   12.622   3.9768   0.6442   1.1148   0.8141   1.4961   0.1475   4.3745   10.784   4.3944   14.460   6.6295 -3.676259 7.953689 
1 1 1   -7   40   31 o   20.126   4.1606   5.2528   1.3138   6.1594   1.7879   2.7402   4.9551   23.567   3.7933   16.686   7.4063 6.880722 8.321237 
1 1 1   -7   40   32 o   15.782   4.6435   1.9417   1.3141  -0.4424   1.8033   8.3466   4.8445   9.5696   4.3447   21.995   8.2079 -12.42518 9.286916 
1 1 1   -7   41    1 o   45.547   2.6728   21.226   1.6993   24.232   3.3147   18.063   3.4867   48.948   3.3859   42.145   4.1366 6.803585 5.345632 
1 1 1   -7   41    2 o   80.765   1.7687   65.434   2.8570   65.434   2.8570  ?   ?    80.765   1.7687  ?   ?       ?      ? 
1 1 1   -7   41    3 o   52.317   2.0082   27.482   2.1012   27.482   2.1012  ?   ?    52.317   2.0082  ?   ?       ?      ? 
1 1 1   -7   41    4 o   9.0837   4.0717  -0.6728   1.5329  -0.6728   1.5329  ?   ?    9.0837   4.0717  ?   ?       ?      ? 
1 1 1   -7   41    5 o   21.863   4.4610   5.0504   1.8831   5.0504   1.8831  ?   ?    21.863   4.4610  ?   ?       ?      ? 
1 1 1   -7   41    6 o   12.218   4.8718   0.8233   1.7879   0.8233   1.7879  ?   ?    12.218   4.8718  ?   ?       ?      ? 
1 1 1   -7   41    7 o   47.368   1.8483   22.524   1.7510   22.524   1.7510  ?   ?    47.368   1.8483  ?   ?       ?      ? 
1 1 1   -7   41    8 o   28.422   3.2372   8.1746   1.8401   8.1746   1.8401  ?   ?    28.422   3.2372  ?   ?       ?      ? 
1 1 1   -7   41    9 o   43.615   2.0144   19.111   1.7572   19.111   1.7572  ?   ?    43.615   2.0144  ?   ?       ?      ? 
1 1 1   -7   41   10 f   72.921   2.0832   53.450   3.0382   53.450   3.0382  ?   ?    72.921   2.0832  ?   ?       ?      ? 
1 1 1   -7   41   11 o   7.1088   3.3320  -1.2012   1.1950  -1.2012   1.1950  ?   ?    7.1088   3.3320  ?   ?       ?      ? 
1 1 1   -7   41   12 o   47.432   1.2922   22.035   0.7976   20.263   1.2626   25.074   2.1658   44.953   1.4044   49.911   2.1696 -4.957840 2.584479 
1 1 1   -7   41   13 o   19.774   2.3042   3.6097   0.5727   2.4238   0.8540   6.0242   1.7388   15.230   2.9078   24.318   3.5751 -9.087561 4.608307 
1 1 1   -7   41   14 o   19.540   2.7492   4.8650   0.5957   6.2607   0.8571   1.6835   1.9538   24.964   1.7167   14.116   5.2235 10.84748 5.498325 
1 1 1   -7   41   15 o   20.381   2.7981   5.1240   0.6776   6.7738   1.0445   2.0767   1.9292   25.934   2.0137   14.828   5.2213 11.10583 5.596154 
1 1 1   -7   41   16 o   30.923   2.2072   9.6451   0.7608   9.4955   1.0906   9.9901   2.5160   30.722   1.7749   31.123   4.0419 -0.4012737 4.414432 
1 1 1   -7   41   17 o   47.991   1.9595   24.930   1.0977   28.229   1.7080   18.997   3.0720   52.982   1.6119   42.999   3.5722 9.983871 3.919035 
1 1 1   -7   41   18 o   13.582   3.5947   1.5287   0.8432   1.3701   1.2810   1.8340   2.4668   12.092   4.2550   15.071   5.7950 -2.979325 7.189396 
1 1 1   -7   41   19 o   29.517   2.6052   9.0297   0.9038   9.0347   1.3486   9.0194   2.7402   29.854   2.2587   29.180   4.6954 0.6739788 5.210425 
1 1 1   -7   41   20 o   16.773   3.6694   2.9293   0.8823   3.1857   1.2687   2.3439   2.8969   17.186   3.7928   16.360   6.2827 0.8265514 7.338812 
1 1 1   -7   41   21 f   12.164   3.7658  -0.0441   0.9920  -0.8325   1.4254   1.7603   3.2625   8.3558   3.8120   15.972   6.4957 -7.615810 7.531610 
1 1 1   -7   41   22 o   32.326   2.4687   11.074   0.9288   11.474   1.3947   10.276   2.7802   33.630   2.0736   31.022   4.4809 2.607931 4.937452 
1 1 1   -7   41   23 o   26.969   3.7788   7.5383   1.0411   6.7215   1.4100   9.8427   3.9782   25.567   2.7576   28.371   7.0365 -2.803841 7.557536 
1 1 1   -7   41   24 o   13.664   3.8972   0.9219   1.0966   2.0459   1.4868  -2.2364   4.1779   13.851   4.5970   13.477   6.2945 0.3743715 7.794464 
1 1 1   -7   41   25 o   18.289   4.1557   3.6685   1.0559   3.2225   1.5084   4.7094   3.5205   16.886   4.4162   19.692   7.0412 -2.805819 8.311501 
1 1 1   -7   41   26 o   46.885   2.7619   22.080   1.3789   20.042   1.8985   27.488   5.0381   44.289   2.1433   49.481   5.0910 -5.191814 5.523730 
1 1 1   -7   41   27 o   17.000   4.1574   3.2215   1.1663   3.6219   1.6804   2.3132   3.8123   17.651   4.6822   16.349   6.8713 1.301926 8.314881 
1 1 1   -7   41   28 o   13.191   4.1121   0.3812   1.3579   1.2687   1.9231  -1.7510   4.6203   12.520   5.0288   13.863   6.5075 -1.343249 8.224129 
1 1 1   -7   41   29 o   29.256   4.0014   10.123   1.2647   9.3358   1.7910   12.015   4.3039   29.596   3.0257   28.916   7.4087 0.6798573 8.002774 
1 1 1   -7   41   30 o   20.600   4.9106   4.8341   1.3538   2.2610   1.8555   11.778   5.0074   14.140   5.1062   27.061   8.3896 -12.92179 9.821294 
1 1 1   -7   41   31 o   16.151   4.1193   3.0009   1.1770   3.5512   1.6128   1.5145   4.3561   17.129   4.6069   15.173   6.8301 1.955577 8.238513 
1 1 1   -7   41   32 o   15.905   4.5861   2.7271   1.1714   1.1213   1.5606   7.5602   4.6971   11.279   4.5303   20.530   7.9752 -9.251261 9.172110 
1 1 1   -7   42    1 o   18.498   4.5481   2.8226   1.5801   5.3576   3.2164   0.3748   3.1058   22.390   6.6808   14.606   6.1732 7.784644 9.096288 
1 1 1   -7   42    2 o   30.737   3.1433   9.5539   1.9323   9.5539   1.9323  ?   ?    30.737   3.1433  ?   ?       ?      ? 
1 1 1   -7   42    3 o   30.960   2.6940   9.6645   1.6681   9.6645   1.6681  ?   ?    30.960   2.6940  ?   ?       ?      ? 
1 1 1   -7   42    4 o   36.721   2.2127   13.560   1.6251   13.560   1.6251  ?   ?    36.721   2.2127  ?   ?       ?      ? 
1 1 1   -7   42    5 o   50.574   2.1229   25.710   2.1473   25.710   2.1473  ?   ?    50.574   2.1229  ?   ?       ?      ? 
1 1 1   -7   42    6 o   53.454   2.1321   28.723   2.2794   28.723   2.2794  ?   ?    53.454   2.1321  ?   ?       ?      ? 
1 1 1   -7   42    7 o   23.028   3.1682   5.3668   1.4592   5.3668   1.4592  ?   ?    23.028   3.1682  ?   ?       ?      ? 
1 1 1   -7   42    8 o   32.144   2.8098   10.436   1.8063   10.436   1.8063  ?   ?    32.144   2.8098  ?   ?       ?      ? 
1 1 1   -7   42    9 o   14.782   5.1896   2.0337   1.9046   2.0337   1.9046  ?   ?    14.782   5.1896  ?   ?       ?      ? 
1 1 1   -7   42   10 o   42.027   2.2331   17.787   1.8770   17.787   1.8770  ?   ?    42.027   2.2331  ?   ?       ?      ? 
1 1 1   -7   42   11 o   6.9919   2.6727   0.3379   0.5222   0.3379   0.5222  ?   ?    6.9919   2.6727  ?   ?       ?      ? 
1 1 1   -7   42   12 o   30.068   1.5137   8.9242   0.5785   8.4357   0.9001   9.8027   1.6189   28.990   1.5524   31.146   2.5990 -2.155775 3.027344 
1 1 1   -7   42   13 o   33.992   1.6344   12.096   0.7006   13.415   1.1459   10.021   1.8033   36.550   1.5675   31.434   2.8683 5.115992 3.268725 
1 1 1   -7   42   14 f   36.106   1.7301   13.238   0.7528   13.357   1.1428   13.007   2.2057   36.464   1.5670   35.748   3.0851 0.7155266 3.460216 
1 1 1   -7   42   15 o   10.680   3.1649   0.4058   0.6216   0.1444   0.8632   1.0783   2.2211   7.8802   3.2884   13.479   5.4085 -5.598760 6.329703 
1 1 1   -7   42   16 o   12.259   2.8057   1.0721   0.6899   2.5129   1.1151  -1.2657   1.8094   15.320   3.6800   9.1970   4.2361 6.123305 5.611345 
1 1 1   -7   42   17 o   10.463   3.3343  -0.6657   0.9605  -0.1505   1.4899  -1.6005   2.7034   9.5755   4.1661   11.351   5.2071 -1.775566 6.668654 
1 1 1   -7   42   18 f   20.192   3.4620   4.3196   0.8724   3.9629   1.3056   5.0381   2.6296   19.304   3.5115   21.081   5.9675 -1.777636 6.924023 
1 1 1   -7   42   19 o   29.085   3.1818   9.6615   1.0418   10.998   1.6220   7.2622   2.9123   32.878   2.4667   25.293   5.8660 7.584866 6.363578 
1 1 1   -7   42   20 o   15.721   3.4568   2.4558   0.8689   3.4038   1.2165   0.0860   3.0413   17.821   3.5390   13.621   5.9391 4.200009 6.913596 
1 1 1   -7   42   21 o   13.355   3.4993   1.0644   0.9387   2.3777   1.3240  -2.1350   3.2256   14.769   4.2518   11.940   5.5590 2.828894 6.998655 
1 1 1   -7   42   22 o   27.856   2.9782   8.1840   0.9656   7.7814   1.4469   8.9917   2.9030   27.541   2.6269   28.172   5.3459 -0.6316509 5.956386 
1 1 1   -7   42   23 o   20.840   3.8785   5.1342   1.0289   5.8706   1.3947   3.0628   3.9229   23.801   2.9299   17.880   7.1823 5.920574 7.756915 
1 1 1   -7   42   24 o   15.972   3.7384   2.1710   1.1427   4.0028   1.5759  -2.6604   4.1564   18.894   4.2705   13.050   6.1371 5.844103 7.476722 
1 1 1   -7   42   25 o   18.922   4.4842   3.8952   1.1591   3.4222   1.5790   5.2009   4.3592   17.361   4.5083   20.482   7.7529 -3.120737 8.968430 
1 1 1   -7   42   26 o   25.882   4.1311   7.8779   1.2253   7.5418   1.7418   8.6753   4.1318   26.688   3.2632   25.075   7.5905 1.613762 8.262217 
1 1 1   -7   42   27 o   12.569   4.0578   0.2309   1.1534   0.0492   1.5575   0.7496   4.4452   9.7621   4.2535   15.376   6.9116 -5.613487 8.115563 
1 1 1   -7   42   28 o   19.748   3.9494   4.9171   1.2330   6.1010   1.7142   1.8831   4.3930   23.630   3.6271   15.866   7.0167 7.763958 7.898755 
1 1 1   -7   42   29 o   20.262   4.3185   5.3401   1.3326   5.9197   1.9169   4.0182   4.3715   22.605   4.3970   17.920   7.4341 4.684938 8.637073 
1 1 1   -7   42   30 o   21.291   4.7066   6.2163   1.4290   6.0426   1.9292   6.7123   5.5112   22.649   4.4165   19.933   8.3129 2.716305 9.413300 
1 1 1   -7   42   31 o   11.826   4.0328  -0.8801   1.4190  -1.0752   1.9446  -0.3533   5.2500   9.1998   4.2959   14.451   6.8264 -5.251680 8.065660 
1 1 1   -7   43    1 o   41.069   2.5021   16.997   2.0552   16.997   2.0552  ?   ?    41.069   2.5021  ?   ?       ?      ? 
1 1 1   -7   43    2 o   30.054   2.8927   9.1269   1.7388   9.1269   1.7388  ?   ?    30.054   2.8927  ?   ?       ?      ? 
1 1 1   -7   43    3 o   34.956   2.8650   12.346   2.0029   12.346   2.0029  ?   ?    34.956   2.8650  ?   ?       ?      ? 
1 1 1   -7   43    4 o   48.981   2.1794   24.140   2.1350   24.140   2.1350  ?   ?    48.981   2.1794  ?   ?       ?      ? 
1 1 1   -7   43    5 o   50.262   2.4203   25.461   2.4330   25.461   2.4330  ?   ?    50.262   2.4203  ?   ?       ?      ? 
1 1 1   -7   43    6 o   18.066   4.9427   3.4836   1.8371   3.4836   1.8371  ?   ?    18.066   4.9427  ?   ?       ?      ? 
1 1 1   -7   43    7 o   11.814   4.4949   1.0353   1.4715   1.0353   1.4715  ?   ?    11.814   4.4949  ?   ?       ?      ? 
1 1 1   -7   43    8 o   13.107   5.1328   1.1366   1.9538   1.1366   1.9538  ?   ?    13.107   5.1328  ?   ?       ?      ? 
1 1 1   -7   43    9 o   36.575   3.1749   13.581   2.3224   13.581   2.3224  ?   ?    36.575   3.1749  ?   ?       ?      ? 
1 1 1   -7   43   10 o   16.575   5.4569   2.7924   2.0951   2.7924   2.0951  ?   ?    16.575   5.4569  ?   ?       ?      ? 
1 1 1   -7   43   11 o   10.041   3.8514   0.7158   1.0875   0.7158   1.0875  ?   ?    10.041   3.8514  ?   ?       ?      ? 
1 1 1   -7   43   12 o   39.639   1.2377   15.653   0.6092   15.295   0.9370   16.318   1.7418   39.057   1.1995   40.220   2.1653 -1.163445 2.475370 
1 1 1   -7   43   13 o   30.274   1.7288   9.1248   0.6139   8.8474   0.9032   9.7137   1.9169   29.676   1.5217   30.872   3.1047 -1.195477 3.457547 
1 1 1   -7   43   14 o   11.647   2.7318   0.9482   0.6191   2.0644   0.9216  -1.3363   1.8862   13.924   3.3460   9.3697   4.3193 4.554166 5.463686 
1 1 1   -7   43   15 f   10.296   2.9579   0.2066   0.6946   1.0844   1.0445  -1.5360   2.0736   10.869   3.8403   9.7229   4.4998 1.145878 5.915771 
1 1 1   -7   43   16 o   11.179   3.0373   0.7379   0.6399   1.3332   0.8940  -0.7619   2.2518   11.369   3.5489   10.989   4.9301 0.3798647 6.074593 
1 1 1   -7   43   17 o   17.930   3.1434   3.4981   0.7560   3.8277   1.1704   2.8969   2.1350   19.317   3.0295   16.542   5.5086 2.774837 6.286750 
1 1 1   -7   43   18 o   9.0802   2.9971  -2.0351   0.9808  -0.5130   1.6189  -4.3745   2.4883   9.4264   4.2059   8.7341   4.2710 0.6922655 5.994242 
1 1 1   -7   43   19 o   24.235   3.2562   5.9364   0.8901   5.1517   1.2687   7.7814   2.9829   22.410   2.8307   26.060   5.8649 -3.650194 6.512330 
1 1 1   -7   43   20 o   18.895   3.1165   4.3720   0.8688   6.4389   1.1858  -1.2933   3.2502   25.134   2.3590   12.656   5.7693 12.47710 6.232903 
1 1 1   -7   43   21 o   10.272   3.2488  -0.9494   0.9607   0.5468   1.3916  -4.2854   3.1027   10.359   4.2326   10.185   4.9300 0.1746006 6.497649 
1 1 1   -7   43   22 o   18.633   3.6212   3.9238   1.0559   5.2838   1.5145   0.7926   3.4867   22.448   3.3733   14.817   6.4088 7.630727 7.242388 
1 1 1   -7   43   23 o   23.806   4.0501   6.4283   1.0580   6.1962   1.4377   7.0748   4.0059   24.400   2.9461   23.212   7.5455 1.187897 8.100289 
1 1 1   -7   43   24 o   14.829   4.1891   1.0367   0.8659  -0.3594   1.0967   6.2730   4.1134   7.7206   3.4528   21.936   7.6337 -14.21578 8.378252 
1 1 1   -7   43   25 o   11.204   3.9284  -2.1720   0.9617  -3.3485   1.2134   2.3224   4.6356   5.2893   2.6490   17.119   7.3968 -11.82979 7.856809 
1 1 1   -7   43   26 o   15.549   3.0786   1.8286   0.9813   4.4298   1.3087  -5.9689   3.9229   20.424   3.2037   10.675   5.2581 9.749738 6.157215 
1 1 1   -7   43   27 o   21.596   3.9711   6.2264   1.1270   7.3298   1.4561   2.4484   4.9859   26.389   2.7589   16.804   7.4476 9.585684 7.942227 
1 1 1   -7   43   28 o   12.912   4.2831   0.1940   1.2234   0.0891   1.5606   0.5745   5.6617   9.7613   4.2554   16.063   7.4345 -6.301531 8.566220 
1 1 1   -7   43   29 o   12.639   4.1285   0.4534   1.1574   0.5683   1.4746   0.0338   5.3821   10.223   4.2840   15.054   7.0588 -4.830607 8.257060 
1 1 1   -7   43   30 o   14.096   4.2203   1.7427   1.3125   1.9784   1.8678   1.1858   4.4145   13.370   5.0707   14.823   6.7478 -1.452885 8.440648 
1 1 1   -7   44    1 o   69.573   2.1018   48.713   2.9245   48.713   2.9245  ?   ?    69.573   2.1018  ?   ?       ?      ? 
1 1 1   -7   44    2 o   57.417   1.8566   33.132   2.1320   33.132   2.1320  ?   ?    57.417   1.8566  ?   ?       ?      ? 
1 1 1   -7   44    3 o   71.409   2.1574   51.339   3.0812   51.339   3.0812  ?   ?    71.409   2.1574  ?   ?       ?      ? 
1 1 1   -7   44    4 o   20.000   4.7810   4.2947   1.8893   4.2947   1.8893  ?   ?    20.000   4.7810  ?   ?       ?      ? 
1 1 1   -7   44    5 o   26.428   2.9292   7.0748   1.5483   7.0748   1.5483  ?   ?    26.428   2.9292  ?   ?       ?      ? 
1 1 1   -7   44    6 o   42.045   2.7911   17.891   2.3470   17.891   2.3470  ?   ?    42.045   2.7911  ?   ?       ?      ? 
1 1 1   -7   44    7 o   14.448   4.6807   2.1135   1.5421   2.1135   1.5421  ?   ?    14.448   4.6807  ?   ?       ?      ? 
1 1 1   -7   44    8 o   56.137   2.2272   31.783   2.5006   31.783   2.5006  ?   ?    56.137   2.2272  ?   ?       ?      ? 
1 1 1   -7   44    9 o   18.928   5.3319   3.8799   2.1043   3.8799   2.1043  ?   ?    18.928   5.3319  ?   ?       ?      ? 
1 1 1   -7   44   10 o   26.399   3.9798   7.1793   2.1012   7.1793   2.1012  ?   ?    26.399   3.9798  ?   ?       ?      ? 
1 1 1   -7   44   11 o   18.154   5.3774   3.5574   2.0890   3.5574   2.0890  ?   ?    18.154   5.3774  ?   ?       ?      ? 
1 1 1   -7   44   12 o   7.8610   2.8409   0.5253   0.5745   0.5253   0.5745  ?   ?    7.8610   2.8409  ?   ?       ?      ? 
1 1 1   -7   44   13 o   14.956   2.7134   2.1266   0.5183   1.3486   0.7680   3.7417   1.5944   11.328   3.2308   18.583   4.3602 -7.254712 5.426771 
1 1 1   -7   44   14 o   19.246   2.8333   4.2934   0.6290   5.0104   0.9277   2.7832   1.9538   22.262   2.0837   16.230   5.2696 6.031252 5.666591 
1 1 1   -7   44   15 o   14.072   3.2326   1.9363   0.6786   2.2241   0.9646   1.2534   2.2886   14.405   3.3989   13.739   5.4995 0.6663599 6.465103 
1 1 1   -7   44   16 o   24.368   2.7408   5.8913   0.8017   4.9981   1.1919   7.7261   2.4484   22.129   2.6931   26.606   4.7744 -4.477291 5.481555 
1 1 1   -7   44   17 o   39.572   2.1623   15.978   0.9859   15.747   1.4438   16.475   3.1089   39.480   1.8286   39.664   3.9190 -0.1834488 4.324646 
1 1 1   -7   44   18 o   26.045   3.2956   7.5770   0.8926   7.8766   1.2687   6.8659   3.0106   27.827   2.2797   24.263   6.1845 3.564236 6.591258 
1 1 1   -7   44   19 o   16.240   3.7508   2.6067   0.7989   2.4330   1.0752   3.1089   3.1089   14.965   3.6255   17.515   6.5674 -2.550146 7.501661 
1 1 1   -7   44   20 o   12.753   3.7544   0.9363   0.9051   0.7680   1.2718   1.3517   3.1396   10.486   4.1316   15.020   6.2698 -4.533464 7.508729 
1 1 1   -7   44   21 o   23.644   3.7020   6.1970   1.0348   5.9105   1.5084   6.8229   3.2963   23.801   3.1686   23.488   6.6917 0.3136845 7.403973 
1 1 1   -7   44   22 o   29.439   3.7837   10.900   1.0023   11.956   1.3548   7.8981   3.8523   34.260   1.9771   24.618   7.3046 9.642315 7.567418 
1 1 1   -7   44   23 o   17.403   3.8235   3.3916   1.0612   4.2179   1.5575   1.6251   3.3300   19.450   4.1288   15.357   6.4366 4.092945 7.647021 
1 1 1   -7   44   24 o   12.161   4.0132  -0.6161   1.1343  -1.5667   1.5421   2.0275   4.2885   7.7926   3.6898   16.530   7.1279 -8.737091 8.026344 
1 1 1   -7   44   25 o   14.493   4.0209   1.6123   1.1500   2.5620   1.5514  -1.1090   4.4452   14.917   4.6788   14.068   6.5405 0.8488541 8.041709 
1 1 1   -7   44   26 o   20.920   3.5997   5.6516   1.2779   8.4173   1.7480  -1.8678   4.7524   28.098   3.1105   13.741   6.4928 14.35659 7.199379 
1 1 1   -7   44   27 o   9.6433   3.3625  -2.4752   1.1508  -2.1350   1.6312  -3.2901   3.9076   7.5028   3.6212   11.784   5.6669 -4.280980 6.725098 
1 1 1   -7   44   28 o   12.167   3.9308   0.2096   1.1088  -0.6728   1.5452   2.4515   3.9260   8.6170   3.9462   15.718   6.7994 -7.100654 7.861565 
1 1 1   -7   44   29 o   21.454   3.5818   6.4406   1.2046   8.7736   1.6927   0.6820   4.1779   28.608   2.9584   14.299   6.5243 14.30889 7.163647 
1 1 1   -7   45    1 o   20.174   4.4804   4.3653   1.7603   4.3653   1.7603  ?   ?    20.174   4.4804  ?   ?       ?      ? 
1 1 1   -7   45    2 o   8.4930   3.8817  -0.9708   1.4868  -0.9708   1.4868  ?   ?    8.4930   3.8817  ?   ?       ?      ? 
1 1 1   -7   45    3 o   62.605   1.9996   39.466   2.5037   39.466   2.5037  ?   ?    62.605   1.9996  ?   ?       ?      ? 
1 1 1   -7   45    4 o   8.7964   3.9980  -0.8602   1.5360  -0.8602   1.5360  ?   ?    8.7964   3.9980  ?   ?       ?      ? 
1 1 1   -7   45    5 o   8.3016   3.9026  -1.7449   1.6773  -1.7449   1.6773  ?   ?    8.3016   3.9026  ?   ?       ?      ? 
1 1 1   -7   45    6 f   21.309   5.0032   4.9306   2.0982   4.9306   2.0982  ?   ?    21.309   5.0032  ?   ?       ?      ? 
1 1 1   -7   45    7 o   24.989   3.0918   6.3590   1.5452   6.3590   1.5452  ?   ?    24.989   3.0918  ?   ?       ?      ? 
1 1 1   -7   45    8 o   9.9640   4.3070  -0.0952   1.5729  -0.0952   1.5729  ?   ?    9.9640   4.3070  ?   ?       ?      ? 
1 1 1   -7   45    9 o   31.369   3.4325   10.088   2.1535   10.088   2.1535  ?   ?    31.369   3.4325  ?   ?       ?      ? 
1 1 1   -7   45   10 o   10.455   4.5238  -0.0860   1.7388  -0.0860   1.7388  ?   ?    10.455   4.5238  ?   ?       ?      ? 
1 1 1   -7   45   11 o   36.050   3.2339   13.317   2.3316   13.317   2.3316  ?   ?    36.050   3.2339  ?   ?       ?      ? 
1 1 1   -7   45   12 o   31.749   3.8123   10.454   2.4207   10.454   2.4207  ?   ?    31.749   3.8123  ?   ?       ?      ? 
1 1 1   -7   45   13 o   26.705   1.0756   7.1547   0.5745   7.1547   0.5745  ?   ?    26.705   1.0756  ?   ?       ?      ? 
1 1 1   -7   45   14 o   10.553   2.9277   0.7512   0.5061   0.6175   0.7004   1.0998   1.8248   8.5615   3.1327   12.545   4.9470 -3.983935 5.855481 
1 1 1   -7   45   15 o   10.347   3.1498   0.0487   0.7905  -0.2857   1.3179   0.5499   1.9753   8.7507   3.8600   11.943   4.9786 -3.192611 6.299679 
1 1 1   -7   45   16 o   26.766   2.7736   7.9002   0.8222   8.4726   1.2411   6.7768   2.4361   28.894   2.1476   24.638   5.1147 4.256460 5.547298 
1 1 1   -7   45   17 o   31.940   2.5383   10.632   0.8674   10.614   1.2257   10.675   2.9676   32.381   1.8927   31.499   4.7105 0.8816147 5.076508 
1 1 1   -7   45   18 o   12.416   3.5384   1.0305   0.8228   0.9923   1.1950   1.1151   2.6419   10.849   4.0710   13.983   5.7887 -3.133641 7.076824 
1 1 1   -7   45   19 f   13.194   3.6299   1.2951   0.9474   1.8616   1.4346   0.1935   2.7894   13.358   4.5156   13.029   5.6845 0.3290243 7.259727 
1 1 1   -7   45   20 o   22.337   3.9049   5.9158   0.9621   6.3130   1.2780   4.7063   3.8922   24.766   2.5800   19.907   7.3713 4.858667 7.809818 
1 1 1   -7   45   21 o   16.621   3.8559   2.9005   1.0632   3.8001   1.4961   0.6912   3.6741   18.422   4.1588   14.820   6.4944 3.601870 7.711899 
1 1 1   -7   45   22 o   35.255   2.6759   11.707   1.0497   9.3204   1.4408   18.112   3.8676   30.118   2.3919   40.392   4.7876 -10.27402 5.351844 
1 1 1   -7   45   23 o   13.676   4.1303   1.1414   1.1464   0.6113   1.6343   2.3869   3.8400   10.903   4.5357   16.450   6.9041 -5.546559 8.260675 
1 1 1   -7   45   24 o   14.869   3.8975   1.7588   1.1111   3.0013   1.4653  -2.1381   4.5957   16.109   4.4176   13.629   6.4223 2.480188 7.794943 
1 1 1   -7   45   25 o   12.702   4.0946   0.4400   1.1570   0.1321   1.5544   1.3363   4.5251   9.8056   4.2606   15.598   6.9935 -5.791973 8.189102 
1 1 1   -7   45   26 o   15.506   4.4620   2.3171   1.3285   2.4515   1.8155   1.9507   4.9521   14.581   5.0718   16.430   7.3427 -1.849232 8.924012 
1 1 1   -7   45   27 o   15.719   4.4089   2.7473   1.2339   2.4975   1.6927   3.4191   4.5527   14.485   4.9049   16.953   7.3277 -2.468056 8.817802 
1 1 1   -7   45   28 o   20.090   4.8898   5.2103   1.2912   4.2424   1.6558   8.6385   5.8644   18.815   4.4620   21.365   8.7023 -2.549843 9.779550 
1 1 1   -7   46    1 o   10.922   4.3515   0.6943   1.4254   0.6943   1.4254  ?   ?    10.922   4.3515  ?   ?       ?      ? 
1 1 1   -7   46    2 o   41.351   2.7376   17.357   2.2641   17.357   2.2641  ?   ?    41.351   2.7376  ?   ?       ?      ? 
1 1 1   -7   46    3 o   13.221   5.0968   1.3056   1.9108   1.3056   1.9108  ?   ?    13.221   5.0968  ?   ?       ?      ? 
1 1 1   -7   46    4 o   29.463   2.9508   8.8381   1.7388   8.8381   1.7388  ?   ?    29.463   2.9508  ?   ?       ?      ? 
1 1 1   -7   46    5 o   15.929   5.3519   2.5835   2.0152   2.5835   2.0152  ?   ?    15.929   5.3519  ?   ?       ?      ? 
1 1 1   -7   46    6 o   40.223   2.6960   16.441   2.1688   16.441   2.1688  ?   ?    40.223   2.6960  ?   ?       ?      ? 
1 1 1   -7   46    7 o   26.213   3.5392   7.0687   1.8555   7.0687   1.8555  ?   ?    26.213   3.5392  ?   ?       ?      ? 
1 1 1   -7   46    8 o   21.366   5.3486   5.0534   2.2825   5.0534   2.2825  ?   ?    21.366   5.3486  ?   ?       ?      ? 
1 1 1   -7   46    9 o   16.537   5.4848   2.8631   2.1166   2.8631   2.1166  ?   ?    16.537   5.4848  ?   ?       ?      ? 
1 1 1   -7   46   10 o   17.453   5.5406   3.3024   2.1688   3.3024   2.1688  ?   ?    17.453   5.5406  ?   ?       ?      ? 
1 1 1   -7   46   11 o   8.3297   3.9399  -1.9200   1.7541  -1.9200   1.7541  ?   ?    8.3297   3.9399  ?   ?       ?      ? 
1 1 1   -7   46   12 o   14.200   5.2428   1.8371   1.9661   1.8371   1.9661  ?   ?    14.200   5.2428  ?   ?       ?      ? 
1 1 1   -7   46   13 o   20.464   1.4711   4.2148   0.6021   4.2148   0.6021  ?   ?    20.464   1.4711  ?   ?       ?      ? 
1 1 1   -7   46   14 o   21.077   2.5761   5.2159   0.6132   6.3160   0.9585   3.2625   1.7019   24.986   1.9180   17.168   4.7818 7.818010 5.152131 
1 1 1   -7   46   15 o   13.526   3.1797   1.8132   0.6634   1.9599   0.9861   1.5114   2.0275   13.471   3.5929   13.581   5.2472 -0.1101656 6.359366 
1 1 1   -7   46   16 o   13.000   3.2796   1.4932   0.6295   1.6036   0.8448   1.1704   2.4699   12.220   3.3556   13.780   5.6358 -1.559369 6.559181 
1 1 1   -7   46   17 o   18.714   3.3250   3.9397   0.8036   4.3192   1.1735   3.1150   2.5498   20.459   2.8680   16.970   5.9998 3.488514 6.650056 
1 1 1   -7   46   18 o   10.317   3.3654  -0.4881   0.7597  -0.9585   1.0230   0.8694   2.9522   6.5751   3.0821   14.059   5.9836 -7.483884 6.730709 
1 1 1   -7   46   19 o   12.442   3.6395   0.9154   0.8470   1.1581   1.1459   0.2273   3.2471   11.096   4.0121   13.788   6.0734 -2.692747 7.278930 
1 1 1   -7   46   20 o   20.369   3.8732   4.6655   0.9364   4.6694   1.2595   4.6541   3.6495   21.164   2.9756   19.573   7.1520 1.591305 7.746321 
1 1 1   -7   46   21 o   11.808   3.6128   0.1932   0.9848   1.0629   1.3517  -2.1412   3.6280   11.220   4.2966   12.396   5.8094 -1.175849 7.225621 
1 1 1   -7   46   22 o   11.872   3.7794   0.3532   0.8783   0.0645   1.1489   1.2902   3.7294   8.5795   3.6944   15.165   6.5945 -6.585587 7.558879 
1 1 1   -7   46   23 f   25.654   4.0284   6.6994   1.0554   5.0012   1.3916   12.030   4.3684   21.693   3.2075   29.615   7.3908 -7.922142 8.056766 
1 1 1   -7   46   24 o   14.815   4.2375   2.0564   1.0129   1.7787   1.3087   3.0075   4.4820   12.691   4.3128   16.940   7.2957 -4.249073 8.475087 
1 1 1   -7   46   25 o   25.031   4.5185   7.2707   1.1233   6.3160   1.4377   10.681   5.1364   24.421   2.9436   25.641   8.5442 -1.219585 9.037004 
1 1 1   -7   46   26 o   11.192   3.7387  -0.4530   1.0496   0.2058   1.3332  -2.8907   4.9336   9.2465   3.9807   13.137   6.3297 -3.890068 7.477391 
1 1 1   -7   46   27 o   18.813   4.6065   4.2050   1.1111   2.9737   1.4592   8.1346   4.6571   15.737   4.4423   21.890   8.0713 -6.153188 9.213086 
1 1 1   -7   47    1 o   53.237   2.4553   28.745   2.6143   28.745   2.6143  ?   ?    53.237   2.4553  ?   ?       ?      ? 
1 1 1   -7   47    2 o   17.458   5.1868   3.3055   1.9415   3.3055   1.9415  ?   ?    17.458   5.1868  ?   ?       ?      ? 
1 1 1   -7   47    3 o   43.910   2.6550   19.605   2.3316   19.605   2.3316  ?   ?    43.910   2.6550  ?   ?       ?      ? 
1 1 1   -7   47    4 o   22.556   4.7829   5.5511   2.0920   5.5511   2.0920  ?   ?    22.556   4.7829  ?   ?       ?      ? 
1 1 1   -7   47    5 f   12.920   5.1813   1.0260   2.0367   1.0260   2.0367  ?   ?    12.920   5.1813  ?   ?       ?      ? 
1 1 1   -7   47    6 o   12.330   4.5293   1.3363   1.4653   1.3363   1.4653  ?   ?    12.330   4.5293  ?   ?       ?      ? 
1 1 1   -7   47    7 o   26.451   3.9777   7.2991   2.1043   7.2991   2.1043  ?   ?    26.451   3.9777  ?   ?       ?      ? 
1 1 1   -7   47    8 o   40.991   2.9190   17.203   2.3931   17.203   2.3931  ?   ?    40.991   2.9190  ?   ?       ?      ? 
1 1 1   -7   47    9 o   17.073   5.2448   3.1826   1.9630   3.1826   1.9630  ?   ?    17.073   5.2448  ?   ?       ?      ? 
1 1 1   -7   47   10 o   29.145   3.5205   8.7982   2.0521   8.7982   2.0521  ?   ?    29.145   3.5205  ?   ?       ?      ? 
1 1 1   -7   47   11 o   21.756   5.2024   5.3053   2.2364   5.3053   2.2364  ?   ?    21.756   5.2024  ?   ?       ?      ? 
1 1 1   -7   47   12 o   7.8083   3.5179  -0.5038   1.1581  -0.5038   1.1581  ?   ?    7.8083   3.5179  ?   ?       ?      ? 
1 1 1   -7   47   13 o   13.644   4.9138   1.7879   1.7172   1.7879   1.7172  ?   ?    13.644   4.9138  ?   ?       ?      ? 
1 1 1   -7   47   14 o   24.459   1.1806   6.0119   0.5775   6.0119   0.5775  ?   ?    24.459   1.1806  ?   ?       ?      ? 
1 1 1   -7   47   15 f   12.305   2.9622   0.5252   0.6658  -1.1827   1.0107   3.8216   1.9507   6.2641   2.9760   18.346   5.1226 -12.08176 5.924338 
1 1 1   -7   47   16 o   16.822   3.3804   2.9019   0.7201   2.3071   1.0353   4.2609   2.3654   14.531   3.5807   19.114   5.7346 -4.583479 6.760721 
1 1 1   -7   47   17 o   11.392   3.3150   0.7549   0.6989   0.8847   0.9585   0.4055   2.5805   9.9773   3.6633   12.807   5.5260 -2.829605 6.629933 
1 1 1   -7   47   18 o   31.682   2.4939   10.193   0.8843   9.4894   1.2564   11.864   2.9860   30.498   2.0599   32.867   4.5426 -2.368370 4.987804 
1 1 1   -7   47   19 o   12.970   3.4950   1.2891   0.8756   1.9753   1.2718  -0.2273   2.8109   13.453   4.2397   12.486   5.5574 0.9663649 6.989938 
1 1 1   -7   47   20 o   15.328   3.9439   2.3528   0.9632   2.4146   1.3363   2.1934   3.4499   14.650   4.2891   16.005   6.6197 -1.354773 7.887770 
1 1 1   -7   47   21 o   13.866   3.5781   1.7417   0.9469   2.5958   1.3947  -0.0645   2.9491   15.061   4.3730   12.672   5.6647 2.388530 7.156231 
1 1 1   -7   47   22 o   7.7462   3.6748  -1.5544   1.5360  -1.5544   1.5360  ?   ?    7.7462   3.6748  ?   ?       ?      ? 
1 1 1   -7   47   23 o   11.096   3.7003  -0.7602   1.1431  -1.1305   1.6343   0.1014   3.8031   8.4168   3.9334   13.775   6.2687 -5.357996 7.400587 
1 1 1   -7   47   24 o   10.982   3.7399  -1.1998   1.1764  -0.9431   1.5852  -1.9384   4.5619   8.4960   3.9329   13.467   6.3624 -4.971251 7.479794 
1 1 1   -7   47   25 o   14.573   4.4435   1.8555   1.3212   1.0598   1.8493   3.8461   4.6264   11.794   4.8590   17.352   7.4409 -5.557839 8.886913 
1 1 1   -7   47   26 o   12.485   4.7060   1.6404   1.6005   1.6404   1.6005  ?   ?    12.485   4.7060  ?   ?       ?      ? 
1 1 1   -7   48    1 o   12.616   4.9063   1.1889   1.7787   1.1889   1.7787  ?   ?    12.616   4.9063  ?   ?       ?      ? 
1 1 1   -7   48    2 o   58.766   2.3576   35.073   2.7709   35.073   2.7709  ?   ?    58.766   2.3576  ?   ?       ?      ? 
1 1 1   -7   48    3 o   9.6094   4.2549  -0.3963   1.6220  -0.3963   1.6220  ?   ?    9.6094   4.2549  ?   ?       ?      ? 
1 1 1   -7   48    4 o   9.2622   4.2641  -1.2227   1.8309  -1.2227   1.8309  ?   ?    9.2622   4.2641  ?   ?       ?      ? 
1 1 1   -7   48    5 o   10.211   4.4037  -0.0092   1.6374  -0.0092   1.6374  ?   ?    10.211   4.4037  ?   ?       ?      ? 
1 1 1   -7   48    6 o   15.158   4.4711   2.4791   1.4469   2.4791   1.4469  ?   ?    15.158   4.4711  ?   ?       ?      ? 
1 1 1   -7   48    7 o   46.193   2.7832   21.823   2.5713   21.823   2.5713  ?   ?    46.193   2.7832  ?   ?       ?      ? 
1 1 1   -7   48    8 o   16.510   5.4928   2.9123   2.1228   2.9123   2.1228  ?   ?    16.510   5.4928  ?   ?       ?      ? 
1 1 1   -7   48    9 o   11.624   4.8632   0.4854   1.8954   0.4854   1.8954  ?   ?    11.624   4.8632  ?   ?       ?      ? 
1 1 1   -7   48   10 o   37.226   3.3670   14.374   2.5068   14.374   2.5068  ?   ?    37.226   3.3670  ?   ?       ?      ? 
1 1 1   -7   48   11 o   6.6251   3.3038  -4.4698   1.7756  -4.4698   1.7756  ?   ?    6.6251   3.3038  ?   ?       ?      ? 
1 1 1   -7   48   12 o   5.7490   2.8417  -2.6419   1.2042  -2.6419   1.2042  ?   ?    5.7490   2.8417  ?   ?       ?      ? 
1 1 1   -7   48   13 o   32.356   3.7407   11.025   2.4207   11.025   2.4207  ?   ?    32.356   3.7407  ?   ?       ?      ? 
1 1 1   -7   48   14 o   13.958   5.1489   1.8831   1.8954   1.8831   1.8954  ?   ?    13.958   5.1489  ?   ?       ?      ? 
1 1 1   -7   48   15 o   22.143   2.4840   5.2503   0.6044   5.2746   0.8847   5.1978   1.9077   22.782   1.9418   21.504   4.5728 1.277695 4.968030 
1 1 1   -7   48   16 o   15.011   3.4944   1.9778   0.9604  -0.0829   1.6957   4.6694   2.2149   10.091   4.4171   19.931   5.4160 -9.839795 6.988855 
1 1 1   -7   48   17 o   15.167   3.0434   2.4608   0.7212   3.3270   1.0230   0.3901   2.4453   17.893   2.8586   12.441   5.3739 5.451517 6.086890 
1 1 1   -7   48   18 o   23.750   3.5837   5.9072   0.9238   5.0934   1.2749   8.0486   3.3546   22.127   2.8808   25.374   6.5629 -3.246523 7.167334 
1 1 1   -7   48   19 o   11.858   3.6537   0.0496   1.0915  -1.0721   1.7971   1.7848   2.7802   9.0841   4.1984   14.632   5.9810 -5.547633 7.307490 
1 1 1   -7   48   20 o   20.679   3.5384   5.2152   0.9517   5.8583   1.4100   3.8799   2.9276   23.583   2.9895   17.774   6.4144 5.808910 7.076845 
1 1 1   -7   48   21 f   14.186   3.2208   1.6436   0.9466   3.6219   1.4039  -2.4515   2.9061   17.832   4.0308   10.540   5.0245 7.292026 6.441510 
1 1 1   -7   48   22 o   14.621   3.8307   2.4484   1.1336   2.4484   1.1336  ?   ?    14.621   3.8307  ?   ?       ?      ? 
1 1 1   -7   48   23 o   12.159   4.3659   1.5514   1.3548   1.5514   1.3548  ?   ?    12.159   4.3659  ?   ?       ?      ? 
1 1 1   -7   48   24 o   20.342   3.4429   5.5905   1.1107   7.8059   1.5391  -0.1536   3.9905   27.091   2.8406   13.594   6.2725 13.49700 6.885730 
1 1 1   -7   48   25 o   10.825   4.0776   1.1397   1.2012   1.1397   1.2012  ?   ?    10.825   4.0776  ?   ?       ?      ? 
1 1 1   -7   49    1 o   10.152   4.4581  -0.2427   1.7388  -0.2427   1.7388  ?   ?    10.152   4.4581  ?   ?       ?      ? 
1 1 1   -7   49    2 o   18.034   5.5120   3.6188   2.1719   3.6188   2.1719  ?   ?    18.034   5.5120  ?   ?       ?      ? 
1 1 1   -7   49    3 o   32.230   3.3598   10.752   2.1658   10.752   2.1658  ?   ?    32.230   3.3598  ?   ?       ?      ? 
1 1 1   -7   49    4 o   21.425   4.7157   5.0780   1.9661   5.0780   1.9661  ?   ?    21.425   4.7157  ?   ?       ?      ? 
1 1 1   -7   49    5 o   17.408   5.5248   3.3454   2.1565   3.3454   2.1565  ?   ?    17.408   5.5248  ?   ?       ?      ? 
1 1 1   -7   49    6 o   11.607   4.8687   0.4639   1.9077   0.4639   1.9077  ?   ?    11.607   4.8687  ?   ?       ?      ? 
1 1 1   -7   49    7 o   19.559   5.1224   4.3100   2.0275   4.3100   2.0275  ?   ?    19.559   5.1224  ?   ?       ?      ? 
1 1 1   -7   49    8 o   17.256   5.5080   3.3024   2.1412   3.3024   2.1412  ?   ?    17.256   5.5080  ?   ?       ?      ? 
1 1 1   -7   49    9 o   9.3442   4.2239  -0.6943   1.6835  -0.6943   1.6835  ?   ?    9.3442   4.2239  ?   ?       ?      ? 
1 1 1   -7   49   10 o   11.701   5.0686   0.0983   2.1873   0.0983   2.1873  ?   ?    11.701   5.0686  ?   ?       ?      ? 
1 1 1   -7   49   11 o   21.241   5.3964   5.2040   2.2979   5.2040   2.2979  ?   ?    21.241   5.3964  ?   ?       ?      ? 
1 1 1   -7   49   12 o   13.542   4.9769   1.7664   1.7695   1.7664   1.7695  ?   ?    13.542   4.9769  ?   ?       ?      ? 
1 1 1   -7   49   13 o   17.167   5.7110   3.3485   2.2948   3.3485   2.2948  ?   ?    17.167   5.7110  ?   ?       ?      ? 
1 1 1   -7   49   14 o   24.416   4.5170   6.6724   2.1228   6.6724   2.1228  ?   ?    24.416   4.5170  ?   ?       ?      ? 
1 1 1   -7   49   15 o   6.7117   2.7654   0.1690   0.5990   0.1690   0.5990  ?   ?    6.7117   2.7654  ?   ?       ?      ? 
1 1 1   -7   49   16 o   17.635   3.0715   3.4711   0.6524   3.6434   0.9216   3.0536   2.2333   18.822   2.4482   16.449   5.6340 2.372936 6.142970 
1 1 1   -7   49   17 o   10.796   3.1824   0.4526   0.7542   1.0107   1.0906  -0.7987   2.4453   10.541   3.9022   11.051   5.0284 -0.5092115 6.364860 
1 1 1   -7   49   18 o   13.648   3.7317   1.6727   0.8122   1.4346   1.1028   2.3378   3.0812   11.680   3.9591   15.616   6.3269 -3.936144 7.463497 
1 1 1   -7   49   19 o   11.795   3.3302   0.9727   0.7615   1.3824   1.0660  -0.0522   2.6665   11.464   3.8924   12.127   5.4045 -0.6627769 6.660322 
1 1 1   -7   49   20 o   10.851   3.1433  -0.1873   0.8926   1.6159   1.2872  -4.2670   2.9123   12.272   4.2703   9.4302   4.6136 2.841539 6.286507 
1 1 1   -7   49   21 o   11.750   4.4234   1.3486   1.4131   1.3486   1.4131  ?   ?    11.750   4.4234  ?   ?       ?      ? 
1 1 1   -7   49   22 o   12.305   4.4636   1.5974   1.4193   1.5974   1.4193  ?   ?    12.305   4.4636  ?   ?       ?      ? 
1 1 1   -7   49   23 o   13.312   4.5493   2.0367   1.4561   2.0367   1.4561  ?   ?    13.312   4.5493  ?   ?       ?      ? 
1 1 1   -7   49   24 o   11.704   4.2273   1.4623   1.2718   1.4623   1.2718  ?   ?    11.704   4.2273  ?   ?       ?      ? 
1 1 1   -7   50    1 o   16.945   5.4568   3.1672   2.0982   3.1672   2.0982  ?   ?    16.945   5.4568  ?   ?       ?      ? 
1 1 1   -7   50    2 o   14.959   5.2295   2.2948   1.9323   2.2948   1.9323  ?   ?    14.959   5.2295  ?   ?       ?      ? 
1 1 1   -7   50    3 o   24.822   3.0817   6.3652   1.5299   6.3652   1.5299  ?   ?    24.822   3.0817  ?   ?       ?      ? 
1 1 1   -7   50    4 o   12.229   5.0428   0.7588   1.9937   0.7588   1.9937  ?   ?    12.229   5.0428  ?   ?       ?      ? 
1 1 1   -7   50    5 o   12.311   5.0359   0.8479   1.9722   0.8479   1.9722  ?   ?    12.311   5.0359  ?   ?       ?      ? 
1 1 1   -7   50    6 o   15.598   5.7791   2.3900   2.3931   2.3900   2.3931  ?   ?    15.598   5.7791  ?   ?       ?      ? 
1 1 1   -7   50    7 o   19.045   5.2749   4.1441   2.0767   4.1441   2.0767  ?   ?    19.045   5.2749  ?   ?       ?      ? 
1 1 1   -7   50    8 o   16.981   5.4644   3.2379   2.1043   3.2379   2.1043  ?   ?    16.981   5.4644  ?   ?       ?      ? 
1 1 1   -7   50    9 o   10.097   4.3883  -0.0215   1.6497  -0.0215   1.6497  ?   ?    10.097   4.3883  ?   ?       ?      ? 
1 1 1   -7   50   10 f   8.5378   4.0338  -1.8493   1.8340  -1.8493   1.8340  ?   ?    8.5378   4.0338  ?   ?       ?      ? 
1 1 1   -7   50   11 f   18.615   5.4174   4.0335   2.1381   4.0335   2.1381  ?   ?    18.615   5.4174  ?   ?       ?      ? 
1 1 1   -7   50   12 o   29.225   3.9051   9.1515   2.2825   9.1515   2.2825  ?   ?    29.225   3.9051  ?   ?       ?      ? 
1 1 1   -7   50   13 o   9.2983   4.3254  -1.3486   1.9476  -1.3486   1.9476  ?   ?    9.2983   4.3254  ?   ?       ?      ? 
1 1 1   -7   50   14 o   18.067   4.8163   3.7509   1.7725   3.7509   1.7725  ?   ?    18.067   4.8163  ?   ?       ?      ? 
1 1 1   -7   50   15 o   21.031   5.6644   5.3391   2.4361   5.3391   2.4361  ?   ?    21.031   5.6644  ?   ?       ?      ? 
1 1 1   -7   50   16 o   6.4275   3.0014  -0.7956   0.9492  -0.7956   0.9492  ?   ?    6.4275   3.0014  ?   ?       ?      ? 
1 1 1   -7   50   17 o   16.995   3.1816   3.1457   1.0414   3.1457   1.0414  ?   ?    16.995   3.1816  ?   ?       ?      ? 
1 1 1   -7   50   18 f   11.147   3.4190   0.3099   0.9482  -0.1382   1.5882   0.9738   2.3531   9.5526   4.2225   12.740   5.3786 -3.187818 6.838058 
1 1 1   -7   50   19 o   10.075   3.1820  -0.8815   0.8812  -2.4791   1.4223   1.7203   2.3163   6.5494   3.2089   13.600   5.4957 -7.050545 6.363925 
1 1 1   -7   50   20 o   13.642   3.7156   1.1622   0.9009  -0.4823   1.3025   4.8507   2.9215   8.1629   3.7013   19.122   6.4438 -10.95913 7.431170 
1 1 1   -7   50   21 o   11.233   3.5291   0.2633   0.7745  -0.5315   1.0383   2.5958   3.0474   7.1060   3.2461   15.360   6.2675 -8.253498 7.058213 
1 1 1   -7   50   22 o   18.442   3.7118   3.8707   1.3210   3.8707   1.3210  ?   ?    18.442   3.7118  ?   ?       ?      ? 
1 1 1   -7   50   23 o   18.043   4.4697   3.9383   1.6067   3.9383   1.6067  ?   ?    18.043   4.4697  ?   ?       ?      ? 
1 1 1   -7   51    1 o   15.354   5.4698   2.4515   2.1228   2.4515   2.1228  ?   ?    15.354   5.4698  ?   ?       ?      ? 
1 1 1   -7   51    2 o   40.107   2.9451   16.647   2.3624   16.647   2.3624  ?   ?    40.107   2.9451  ?   ?       ?      ? 
1 1 1   -7   51    3 o   40.751   2.8156   17.142   2.2948   17.142   2.2948  ?   ?    40.751   2.8156  ?   ?       ?      ? 
1 1 1   -7   51    4 o   16.343   5.3150   2.9798   1.9876   2.9798   1.9876  ?   ?    16.343   5.3150  ?   ?       ?      ? 
1 1 1   -7   51    5 f   23.487   4.9252   6.2546   2.2395   6.2546   2.2395  ?   ?    23.487   4.9252  ?   ?       ?      ? 
1 1 1   -7   51    6 o   41.733   2.9555   18.066   2.4668   18.066   2.4668  ?   ?    41.733   2.9555  ?   ?       ?      ? 
1 1 1   -7   51    7 o   21.459   5.3171   5.3514   2.2733   5.3514   2.2733  ?   ?    21.459   5.3171  ?   ?       ?      ? 
1 1 1   -7   51    8 o   8.1996   3.9558  -2.6419   1.9415  -2.6419   1.9415  ?   ?    8.1996   3.9558  ?   ?       ?      ? 
1 1 1   -7   51    9 o   26.437   4.1716   7.5571   2.2057   7.5571   2.2057  ?   ?    26.437   4.1716  ?   ?       ?      ? 
1 1 1   -7   51   10 o   15.204   5.5771   2.4207   2.2211   2.4207   2.2211  ?   ?    15.204   5.5771  ?   ?       ?      ? 
1 1 1   -7   51   11 o   17.811   5.7665   3.7171   2.3409   3.7171   2.3409  ?   ?    17.811   5.7665  ?   ?       ?      ? 
1 1 1   -7   51   12 o   29.675   4.1564   9.5386   2.4668   9.5386   2.4668  ?   ?    29.675   4.1564  ?   ?       ?      ? 
1 1 1   -7   51   13 o   21.719   5.2022   5.5634   2.2333   5.5634   2.2333  ?   ?    21.719   5.2022  ?   ?       ?      ? 
1 1 1   -7   51   14 f   9.3661   4.0727   0.0215   1.4223   0.0215   1.4223  ?   ?    9.3661   4.0727  ?   ?       ?      ? 
1 1 1   -7   51   15 o   19.826   5.9334   4.9244   2.5344   4.9244   2.5344  ?   ?    19.826   5.9334  ?   ?       ?      ? 
1 1 1   -7   51   16 o   14.840   5.7936   2.2671   2.4852   2.2671   2.4852  ?   ?    14.840   5.7936  ?   ?       ?      ? 
1 1 1   -7   51   17 o   8.0108   3.6390  -0.5069   1.2687  -0.5069   1.2687  ?   ?    8.0108   3.6390  ?   ?       ?      ? 
1 1 1   -7   51   18 o   9.4658   4.2488  -0.3287   1.6742  -0.3287   1.6742  ?   ?    9.4658   4.2488  ?   ?       ?      ? 
1 1 1   -7   51   19 o   11.901   3.5791   0.8699   0.8818   0.8663   1.2503   0.8786   2.9921   10.376   4.0938   13.425   5.8721 -3.049005 7.158279 
1 1 1   -7   51   20 o   9.7923   4.5119  -0.8264   2.0552  -0.8264   2.0552  ?   ?    9.7923   4.5119  ?   ?       ?      ? 
1 1 1   -7   51   21 o   10.573   4.7074  -0.0184   2.0183  -0.0184   2.0183  ?   ?    10.573   4.7074  ?   ?       ?      ? 
1 1 1   -7   51   22 o   21.085   4.0718   5.2070   1.6558   5.2070   1.6558  ?   ?    21.085   4.0718  ?   ?       ?      ? 
1 1 1   -7   52    1 o   13.206   5.1880   1.4438   1.9999   1.4438   1.9999  ?   ?    13.206   5.1880  ?   ?       ?      ? 
1 1 1   -7   52    2 o   14.695   5.3053   2.2333   2.0029   2.2333   2.0029  ?   ?    14.695   5.3053  ?   ?       ?      ? 
1 1 1   -7   52    3 o   24.138   4.6787   6.5710   2.1780   6.5710   2.1780  ?   ?    24.138   4.6787  ?   ?       ?      ? 
1 1 1   -7   52    4 o   7.1135   3.3809  -1.4592   1.3056  -1.4592   1.3056  ?   ?    7.1135   3.3809  ?   ?       ?      ? 
1 1 1   -7   52    5 o   16.949   4.4806   3.2594   1.5421   3.2594   1.5421  ?   ?    16.949   4.4806  ?   ?       ?      ? 
1 1 1   -7   52    6 o   20.492   4.7063   4.7985   1.8893   4.7985   1.8893  ?   ?    20.492   4.7063  ?   ?       ?      ? 
1 1 1   -7   52    7 o   25.167   3.2164   6.6478   1.6189   6.6478   1.6189  ?   ?    25.167   3.2164  ?   ?       ?      ? 
1 1 1   -7   52    8 f   30.259   3.2793   9.6215   1.9845   9.6215   1.9845  ?   ?    30.259   3.2793  ?   ?       ?      ? 
1 1 1   -7   52    9 o   13.080   5.3854   1.1059   2.2702   1.1059   2.2702  ?   ?    13.080   5.3854  ?   ?       ?      ? 
1 1 1   -7   52   10 o   16.689   5.6340   3.2195   2.2333   3.2195   2.2333  ?   ?    16.689   5.6340  ?   ?       ?      ? 
1 1 1   -7   52   11 o   17.479   5.7186   3.6557   2.3009   3.6557   2.3009  ?   ?    17.479   5.7186  ?   ?       ?      ? 
1 1 1   -7   52   12 o   14.202   5.7446   1.7480   2.5344   1.7480   2.5344  ?   ?    14.202   5.7446  ?   ?       ?      ? 
1 1 1   -7   52   13 o   20.028   5.8063   4.9981   2.4607   4.9981   2.4607  ?   ?    20.028   5.8063  ?   ?       ?      ? 
1 1 1   -7   52   14 o   22.716   5.6819   6.4020   2.5774   6.4020   2.5774  ?   ?    22.716   5.6819  ?   ?       ?      ? 
1 1 1   -7   52   15 o   9.7240   4.4465  -0.7588   1.9538  -0.7588   1.9538  ?   ?    9.7240   4.4465  ?   ?       ?      ? 
1 1 1   -7   52   16 f   11.898   5.1393   0.5960   2.2364   0.5960   2.2364  ?   ?    11.898   5.1393  ?   ?       ?      ? 
1 1 1   -7   52   17 f   8.8463   4.3555  -4.3653   2.6757  -4.3653   2.6757  ?   ?    8.8463   4.3555  ?   ?       ?      ? 
1 1 1   -7   52   18 o   9.3047   4.1075  -0.0522   1.4961  -0.0522   1.4961  ?   ?    9.3047   4.1075  ?   ?       ?      ? 
1 1 1   -7   52   19 o   15.854   3.9914   2.9307   1.2657   2.9307   1.2657  ?   ?    15.854   3.9914  ?   ?       ?      ? 
1 1 1   -7   52   20 o   13.070   5.6950   1.0568   2.7924   1.0568   2.7924  ?   ?    13.070   5.6950  ?   ?       ?      ? 
1 1 1   -7   53    1 o   13.089   4.8140   1.6681   1.6558   1.6681   1.6558  ?   ?    13.089   4.8140  ?   ?       ?      ? 
1 1 1   -7   53    2 o   21.344   5.5589   5.4067   2.3962   5.4067   2.3962  ?   ?    21.344   5.5589  ?   ?       ?      ? 
1 1 1   -7   53    3 o   12.770   5.2368   1.0537   2.1381   1.0537   2.1381  ?   ?    12.770   5.2368  ?   ?       ?      ? 
1 1 1   -7   53    4 o   17.883   5.5869   3.7601   2.2149   3.7601   2.2149  ?   ?    17.883   5.5869  ?   ?       ?      ? 
1 1 1   -7   53    5 o   23.864   5.3013   6.6755   2.4637   6.6755   2.4637  ?   ?    23.864   5.3013  ?   ?       ?      ? 
1 1 1   -7   53    6 o   10.042   4.5169  -0.5069   1.9016  -0.5069   1.9016  ?   ?    10.042   4.5169  ?   ?       ?      ? 
1 1 1   -7   53    7 o   14.305   5.5826   1.9323   2.3071   1.9323   2.3071  ?   ?    14.305   5.5826  ?   ?       ?      ? 
1 1 1   -7   53    8 o   6.3841   3.1867  -4.1472   1.6712  -4.1472   1.6712  ?   ?    6.3841   3.1867  ?   ?       ?      ? 
1 1 1   -7   53    9 o   19.442   5.0165   4.4851   1.9630   4.4851   1.9630  ?   ?    19.442   5.0165  ?   ?       ?      ? 
1 1 1   -7   53   10 o   17.123   5.7339   3.5420   2.3132   3.5420   2.3132  ?   ?    17.123   5.7339  ?   ?       ?      ? 
1 1 1   -7   53   11 o   13.074   5.4007   1.2472   2.2917   1.2472   2.2917  ?   ?    13.074   5.4007  ?   ?       ?      ? 
1 1 1   -7   53   12 f   11.424   5.0067   0.2058   2.1842   0.2058   2.1842  ?   ?    11.424   5.0067  ?   ?       ?      ? 
1 1 1   -7   53   13 o   17.999   5.9101   4.1503   2.4576   4.1503   2.4576  ?   ?    17.999   5.9101  ?   ?       ?      ? 
1 1 1   -7   53   14 o   15.128   5.7728   2.6020   2.4330   2.6020   2.4330  ?   ?    15.128   5.7728  ?   ?       ?      ? 
1 1 1   -7   53   15 o   15.273   5.1396   2.7617   1.8586   2.7617   1.8586  ?   ?    15.273   5.1396  ?   ?       ?      ? 
1 1 1   -7   53   16 o   10.051   4.5740  -0.5376   2.0244  -0.5376   2.0244  ?   ?    10.051   4.5740  ?   ?       ?      ? 
1 1 1   -7   53   17 o   7.0926   3.5303  -4.3223   1.9814  -4.3223   1.9814  ?   ?    7.0926   3.5303  ?   ?       ?      ? 
1 1 1   -7   53   18 o   11.023   5.0032  -0.2826   2.3869  -0.2826   2.3869  ?   ?    11.023   5.0032  ?   ?       ?      ? 
1 1 1   -7   53   19 o   10.270   4.6579  -0.2826   2.0644  -0.2826   2.0644  ?   ?    10.270   4.6579  ?   ?       ?      ? 
1 1 1   -7   54    1 o   12.024   5.1444   0.5652   2.2026   0.5652   2.2026  ?   ?    12.024   5.1444  ?   ?       ?      ? 
1 1 1   -7   54    2 o   15.019   5.4221   2.4852   2.0920   2.4852   2.0920  ?   ?    15.019   5.4221  ?   ?       ?      ? 
1 1 1   -7   54    3 o   16.078   5.4127   3.0198   2.0613   3.0198   2.0613  ?   ?    16.078   5.4127  ?   ?       ?      ? 
1 1 1   -7   54    4 o   27.741   3.9423   8.3958   2.1873   8.3958   2.1873  ?   ?    27.741   3.9423  ?   ?       ?      ? 
1 1 1   -7   54    5 o   14.392   5.5275   2.0982   2.2426   2.0982   2.2426  ?   ?    14.392   5.5275  ?   ?       ?      ? 
1 1 1   -7   54    6 o   14.639   5.5048   2.2702   2.1873   2.2702   2.1873  ?   ?    14.639   5.5048  ?   ?       ?      ? 
1 1 1   -7   54    7 o   14.796   5.5658   2.3439   2.2364   2.3439   2.2364  ?   ?    14.796   5.5658  ?   ?       ?      ? 
1 1 1   -7   54    8 o   11.127   4.9153   0.0031   2.1473   0.0031   2.1473  ?   ?    11.127   4.9153  ?   ?       ?      ? 
1 1 1   -7   54    9 o   14.400   4.8241   2.3716   1.6374   2.3716   1.6374  ?   ?    14.400   4.8241  ?   ?       ?      ? 
1 1 1   -7   54   10 o   7.9215   3.8402  -2.6419   1.9016  -2.6419   1.9016  ?   ?    7.9215   3.8402  ?   ?       ?      ? 
1 1 1   -7   54   11 o   9.6906   4.3165  -0.1935   1.6988  -0.1935   1.6988  ?   ?    9.6906   4.3165  ?   ?       ?      ? 
1 1 1   -7   54   12 o   18.470   5.7246   4.3315   2.3316   4.3315   2.3316  ?   ?    18.470   5.7246  ?   ?       ?      ? 
1 1 1   -7   54   13 o   13.902   5.8583   1.5022   2.7832   1.5022   2.7832  ?   ?    13.902   5.8583  ?   ?       ?      ? 
1 1 1   -7   54   14 o   16.686   5.9473   3.5697   2.5098   3.5697   2.5098  ?   ?    16.686   5.9473  ?   ?       ?      ? 
1 1 1   -7   54   15 o   14.399   5.5367   2.3501   2.2518   2.3501   2.2518  ?   ?    14.399   5.5367  ?   ?       ?      ? 
1 1 1   -7   54   16 o   12.704   5.6185   0.6298   2.8170   0.6298   2.8170  ?   ?    12.704   5.6185  ?   ?       ?      ? 
1 1 1   -7   54   17 o   14.932   5.7609   2.7126   2.4422   2.7126   2.4422  ?   ?    14.932   5.7609  ?   ?       ?      ? 
1 1 1   -7   55    1 o   14.490   5.4280   2.2579   2.1228   2.2579   2.1228  ?   ?    14.490   5.4280  ?   ?       ?      ? 
1 1 1   -7   55    2 o   8.7115   4.0587  -1.1581   1.7234  -1.1581   1.7234  ?   ?    8.7115   4.0587  ?   ?       ?      ? 
1 1 1   -7   55    3 o   21.745   5.5306   5.8460   2.4115   5.8460   2.4115  ?   ?    21.745   5.5306  ?   ?       ?      ? 
1 1 1   -7   55    4 o   15.177   5.6882   2.5805   2.3316   2.5805   2.3316  ?   ?    15.177   5.6882  ?   ?       ?      ? 
1 1 1   -7   55    5 o   8.9738   4.2262  -1.6189   1.9845  -1.6189   1.9845  ?   ?    8.9738   4.2262  ?   ?       ?      ? 
1 1 1   -7   55    6 o   13.756   4.8979   2.1135   1.7019   2.1135   1.7019  ?   ?    13.756   4.8979  ?   ?       ?      ? 
1 1 1   -7   55    7 o   9.6649   4.4161  -0.7066   1.9231  -0.7066   1.9231  ?   ?    9.6649   4.4161  ?   ?       ?      ? 
1 1 1   -7   55    8 o   6.9669   3.4432  -3.5021   1.7664  -3.5021   1.7664  ?   ?    6.9669   3.4432  ?   ?       ?      ? 
1 1 1   -7   55    9 o   13.313   5.3960   1.5544   2.2426   1.5544   2.2426  ?   ?    13.313   5.3960  ?   ?       ?      ? 
1 1 1   -7   55   10 o   14.215   5.6412   2.0306   2.3869   2.0306   2.3869  ?   ?    14.215   5.6412  ?   ?       ?      ? 
1 1 1   -7   55   11 o   16.098   5.9391   3.2010   2.5221   3.2010   2.5221  ?   ?    16.098   5.9391  ?   ?       ?      ? 
1 1 1   -7   55   12 f   15.816   5.8454   3.1058   2.4453   3.1058   2.4453  ?   ?    15.816   5.8454  ?   ?       ?      ? 
1 1 1   -7   55   13 o   18.328   6.4311   4.6387   2.9245   4.6387   2.9245  ?   ?    18.328   6.4311  ?   ?       ?      ? 
1 1 1   -7   55   14 o   11.795   5.3702  -0.2550   2.7986  -0.2550   2.7986  ?   ?    11.795   5.3702  ?   ?       ?      ? 
1 1 1   -7   55   15 o   11.505   4.5017   1.2626   1.5022   1.2626   1.5022  ?   ?    11.505   4.5017  ?   ?       ?      ? 
1 1 1   -7   56    1 o   7.5776   3.7213  -3.2993   1.9323  -3.2993   1.9323  ?   ?    7.5776   3.7213  ?   ?       ?      ? 
1 1 1   -7   56    2 o   11.961   5.1070   0.7158   2.1627   0.7158   2.1627  ?   ?    11.961   5.1070  ?   ?       ?      ? 
1 1 1   -7   56    3 o   9.4136   4.2719  -0.5253   1.7388  -0.5253   1.7388  ?   ?    9.4136   4.2719  ?   ?       ?      ? 
1 1 1   -7   56    4 o   12.019   5.0910   0.8018   2.1197   0.8018   2.1197  ?   ?    12.019   5.0910  ?   ?       ?      ? 
1 1 1   -7   56    5 o   17.783   5.7674   3.9905   2.3409   3.9905   2.3409  ?   ?    17.783   5.7674  ?   ?       ?      ? 
1 1 1   -7   56    6 o   26.060   4.2555   7.6554   2.2180   7.6554   2.2180  ?   ?    26.060   4.2555  ?   ?       ?      ? 
1 1 1   -7   56    7 o   17.846   5.8395   4.1103   2.3992   4.1103   2.3992  ?   ?    17.846   5.8395  ?   ?       ?      ? 
1 1 1   -7   56    8 o   13.747   5.4254   1.9599   2.1965   1.9599   2.1965  ?   ?    13.747   5.4254  ?   ?       ?      ? 
1 1 1   -7   56    9 o   21.439   5.3317   5.8030   2.2794   5.8030   2.2794  ?   ?    21.439   5.3317  ?   ?       ?      ? 
1 1 1   -7   56   10 o   13.085   5.1456   1.7326   1.9692   1.7326   1.9692  ?   ?    13.085   5.1456  ?   ?       ?      ? 
1 1 1   -7   56   11 o   14.647   6.0444   2.2272   2.8662   2.2272   2.8662  ?   ?    14.647   6.0444  ?   ?       ?      ? 
1 1 1   -7   56   12 o   15.039   5.5081   2.7740   2.1658   2.7740   2.1658  ?   ?    15.039   5.5081  ?   ?       ?      ? 
1 1 1   -7   56   13 o   13.304   5.7510   1.3640   2.8047   1.3640   2.8047  ?   ?    13.304   5.7510  ?   ?       ?      ? 
1 1 1   -7   57    1 o   15.655   5.7102   3.0259   2.3255   3.0259   2.3255  ?   ?    15.655   5.7102  ?   ?       ?      ? 
1 1 1   -7   57    2 o   11.636   4.9167   0.8294   1.9692   0.8294   1.9692  ?   ?    11.636   4.9167  ?   ?       ?      ? 
1 1 1   -7   57    3 o   15.670   5.6594   3.0413   2.2794   3.0413   2.2794  ?   ?    15.670   5.6594  ?   ?       ?      ? 
1 1 1   -7   57    4 o   11.505   5.4023  -1.4746   3.1918  -1.4746   3.1918  ?   ?    11.505   5.4023  ?   ?       ?      ? 
1 1 1   -7   57    5 o   7.3834   3.6365  -3.4007   1.9046  -3.4007   1.9046  ?   ?    7.3834   3.6365  ?   ?       ?      ? 
1 1 1   -7   57    6 o   17.756   5.2959   3.9967   2.0214   3.9967   2.0214  ?   ?    17.756   5.2959  ?   ?       ?      ? 
1 1 1   -7   57    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   57    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   57    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   57   10 o   6.7957   3.3888  -4.2056   1.8678  -4.2056   1.8678  ?   ?    6.7957   3.3888  ?   ?       ?      ? 
1 1 1   -7   58    1 o   9.6671   4.6457  -2.4637   2.6143  -2.4637   2.6143  ?   ?    9.6671   4.6457  ?   ?       ?      ? 
1 1 1   -7   58    2 o   12.533   5.5225   0.7096   2.6880   0.7096   2.6880  ?   ?    12.533   5.5225  ?   ?       ?      ? 
1 1 1   -7   58    3 o   14.943   5.3652   2.7525   2.0459   2.7525   2.0459  ?   ?    14.943   5.3652  ?   ?       ?      ? 
1 1 1   -7   58    4 o   8.8102   4.3215  -3.7847   2.5928  -3.7847   2.5928  ?   ?    8.8102   4.3215  ?   ?       ?      ? 
1 1 1   -7   58    5 o   14.109   5.7571   2.1504   2.5713   2.1504   2.5713  ?   ?    14.109   5.7571  ?   ?       ?      ? 
1 1 1   -7   58    6 o   13.458   5.4998   1.8647   2.3501   1.8647   2.3501  ?   ?    13.458   5.4998  ?   ?       ?      ? 
1 1 1   -6    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    0    2 o   65.950   1.2470   43.542   1.6435   43.542   1.6435   43.542   1.6435   65.950   1.2470   65.950   1.2470 0.000000 0.000000 
1 1 1   -6    0    3 o  194.755   2.8382  379.631   11.050  379.631   11.050  379.631   11.050  194.755   2.8382  194.755   2.8382 0.000000 0.000000 
1 1 1   -6    0    4 o   29.926   1.2676   9.0040   0.7557   9.0040   0.7557   9.0040   0.7557   29.926   1.2676   29.926   1.2676 0.000000 0.000000 
1 1 1   -6    0    5 o   53.214   1.1008   28.355   1.1704   28.355   1.1704   28.355   1.1704   53.214   1.1008   53.214   1.1008 0.000000 0.000000 
1 1 1   -6    0    6 o  179.117   2.5918  321.088   9.2805  321.088   9.2805  321.088   9.2805  179.117   2.5918  179.117   2.5918 0.000000 0.000000 
1 1 1   -6    0    7 o   93.527   1.6912   87.564   3.1611   87.564   3.1611   87.564   3.1611   93.527   1.6912   93.527   1.6912 0.000000 0.000000 
1 1 1   -6    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    0    9 o  113.747   1.7469  129.482   3.9721  129.482   3.9721  129.482   3.9721  113.747   1.7469  113.747   1.7469 0.000000 0.000000 
1 1 1   -6    0   10 o   40.595   1.2589   16.527   1.0199   16.527   1.0199   16.527   1.0199   40.595   1.2589   40.595   1.2589 0.000000 0.000000 
1 1 1   -6    0   11 o  345.718   4.5313  1196.15   31.319  1196.15   31.319  1196.15   31.319  345.718   4.5313  345.718   4.5313 0.000000 0.000000 
1 1 1   -6    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    0   15 o  595.163   9.9216  3550.95  118.026  3550.95  118.026  3550.95  118.026  595.163   9.9216  595.163   9.9216 0.000000 0.000000 
1 1 1   -6    0   16 o  125.937   2.1028  158.749   5.2931  158.749   5.2931  158.749   5.2931  125.937   2.1028  125.937   2.1028 0.000000 0.000000 
1 1 1   -6    0   17 o   32.459   1.7859   10.632   1.1520   10.632   1.1520   10.632   1.1520   32.459   1.7859   32.459   1.7859 0.000000 0.000000 
1 1 1   -6    0   18 o  104.701   2.1027  109.772   4.3991  109.772   4.3991  109.772   4.3991  104.701   2.1027  104.701   2.1027 0.000000 0.000000 
1 1 1   -6    0   19 o  105.731   1.8390  111.910   3.8861  111.910   3.8861  111.910   3.8861  105.731   1.8390  105.731   1.8390 0.000000 0.000000 
1 1 1   -6    0   20 o  331.405   4.3811  1100.07   29.027  1100.07   29.027  1100.07   29.027  331.405   4.3811  331.405   4.3811 0.000000 0.000000 
1 1 1   -6    0   21 o   23.346   2.1872   5.5941   1.0045   5.5941   1.0045   5.5941   1.0045   23.346   2.1872   23.346   2.1872 0.000000 0.000000 
1 1 1   -6    0   22 o  126.533   1.8351  160.248   4.6418  160.248   4.6418  160.248   4.6418  126.533   1.8351  126.533   1.8351 0.000000 0.000000 
1 1 1   -6    0   23 o  274.681   4.8225  756.433   26.474  756.433   26.474  756.433   26.474  274.681   4.8225  274.681   4.8225 0.000000 0.000000 
1 1 1   -6    0   24 o  500.848   5.8578  2516.74   58.660  2516.74   58.660  2516.74   58.660  500.848   5.8578  500.848   5.8578 0.000000 0.000000 
1 1 1   -6    0   25 o  114.140   2.1710  130.480   4.9521  130.480   4.9521  130.480   4.9521  114.140   2.1710  114.140   2.1710 0.000000 0.000000 
1 1 1   -6    0   26 o   28.135   2.1485   8.0578   1.1950   8.0578   1.1950   8.0578   1.1950   28.135   2.1485   28.135   2.1485 0.000000 0.000000 
1 1 1   -6    0   27 f   50.800   1.7705   25.912   1.7940   25.912   1.7940   25.912   1.7940   50.800   1.7705   50.800   1.7705 0.000000 0.000000 
1 1 1   -6    0   28 o   64.727   1.9641   42.046   2.5375   42.046   2.5375   42.046   2.5375   64.727   1.9641   64.727   1.9641 0.000000 0.000000 
1 1 1   -6    0   29 o   84.499   1.7868   71.559   3.0167   71.559   3.0167   71.559   3.0167   84.499   1.7868   84.499   1.7868 0.000000 0.000000 
1 1 1   -6    0   30 o   88.086   1.7313   77.765   3.0474   77.765   3.0474   77.765   3.0474   88.086   1.7313   88.086   1.7313 0.000000 0.000000 
1 1 1   -6    0   31 o   54.318   1.6434   29.620   1.7818   29.620   1.7818   29.620   1.7818   54.318   1.6434   54.318   1.6434 0.000000 0.000000 
1 1 1   -6    0   32 o   5.8327   4.0410  -0.9953   1.5145  -0.9953   1.5145  -0.9953   1.5145   5.8327   4.0410   5.8327   4.0410 0.000000 0.000000 
1 1 1   -6    0   33 o   65.300   1.5426   42.771   2.0122   42.771   2.0122   42.771   2.0122   65.300   1.5426   65.300   1.5426 0.000000 0.000000 
1 1 1   -6    0   34 o   15.205   5.5759   3.1304   1.5606   3.1304   1.5606   3.1304   1.5606   15.205   5.5759   15.205   5.5759 0.000000 0.000000 
1 1 1   -6    0   35 o   21.998   3.5978   5.1947   1.4746   5.1947   1.4746   5.1947   1.4746   21.998   3.5978   21.998   3.5978 0.000000 0.000000 
1 1 1   -6    0   36 o   34.272   1.9859   11.916   1.3517   11.916   1.3517   11.916   1.3517   34.272   1.9859   34.272   1.9859 0.000000 0.000000 
1 1 1   -6    0   37 o   15.742   6.2033   3.5359   1.8678   3.5359   1.8678   3.5359   1.8678   15.742   6.2033   15.742   6.2033 0.000000 0.000000 
1 1 1   -6    0   38 o   34.384   2.6211   12.156   1.7818   12.156   1.7818   12.156   1.7818   34.384   2.6211   34.384   2.6211 0.000000 0.000000 
1 1 1   -6    0   39 o   5.6268   3.8678  -0.7035   1.3425  -0.7035   1.3425  -0.7035   1.3425   5.6268   3.8678   5.6268   3.8678 0.000000 0.000000 
1 1 1   -6    0   40 o  126.867   2.6006  163.654   6.5925  163.654   6.5925  163.654   6.5925  126.867   2.6006  126.867   2.6006 0.000000 0.000000 
1 1 1   -6    0   41 o   19.693   4.7545   4.6602   1.6220   4.6602   1.6220   4.6602   1.6220   19.693   4.7545   19.693   4.7545 0.000000 0.000000 
1 1 1   -6    0   42 o   10.803   6.0217   1.8862   1.9077   1.8862   1.9077   1.8862   1.9077   10.803   6.0217   10.803   6.0217 0.000000 0.000000 
1 1 1   -6    0   43 o   21.955   5.6772   6.0826   2.1504   6.0826   2.1504   6.0826   2.1504   21.955   5.6772   21.955   5.6772 0.000000 0.000000 
1 1 1   -6    0   44 o   41.068   2.6175   17.523   2.1320   17.523   2.1320   17.523   2.1320   41.068   2.6175   41.068   2.6175 0.000000 0.000000 
1 1 1   -6    1    1 o  189.309   1.8399  358.277   4.9217  380.885   10.113  336.845   9.5877  195.123   2.5914  183.495   2.6125 11.62767 3.679788 
1 1 1   -6    1    2 o  299.216   2.6713  872.339   10.945  737.553   18.407  1070.04   27.000  271.485   3.3901  326.946   4.1291 -55.46133 5.342509 
1 1 1   -6    1    3 o  103.089   1.2610  103.087   1.7883  139.939   4.3407   77.267   3.0413  118.284   1.8349   87.894   1.7301 30.39001 2.521906 
1 1 1   -6    1    4 o   91.065   1.1489   82.397   1.4632   76.834   2.6450   89.285   3.2747   87.649   1.5089   94.482   1.7330 -6.833107 2.297812 
1 1 1   -6    1    5 o  506.489   8.4329   0.0000   0.0000  ?   ?   2575.78   85.423  ?   ?   506.489   8.4329      ?      ? 
1 1 1   -6    1    6 o  390.681   3.3789  1523.86   18.607  1436.69   35.067  1622.40   39.641  378.826   4.6284  402.536   4.9239 -23.71069 6.757712 
1 1 1   -6    1    7 o  412.552   7.4020  1706.21   61.074  1706.21   61.074  ?   ?   412.552   7.4020  ?   ?       ?      ? 
1 1 1   -6    1    8 o  286.209   2.5702  818.843   10.394  785.282   20.152  854.593   21.467  280.160   3.5966  292.259   3.6726 -12.09921 5.140381 
1 1 1   -6    1    9 o   68.660   1.0205   44.929   0.9440   61.489   2.4730   34.704   1.5268   78.412   1.5769   58.909   1.2959 19.50303 2.041066 
1 1 1   -6    1   10 o  429.771   3.8224  1848.72   23.229  1825.67   46.624  1871.60   46.295  427.098   5.4582  432.444   5.3527 -5.346008 7.644838 
1 1 1   -6    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    1   15 o   97.348   1.4801   88.393   1.9054  131.844   5.2746   63.821   2.9829  114.813   2.2970   79.883   1.8670 34.92995 2.960113 
1 1 1   -6    1   16 o  130.939   1.6050  170.767   2.9398  163.298   5.3483  179.884   6.5280  127.776   2.0929  134.103   2.4339 -6.327377 3.210014 
1 1 1   -6    1   17 o  152.774   1.5934  233.311   3.4322  230.080   6.5403  236.879   7.2223  151.664   2.1562  153.884   2.3467 -2.220581 3.186829 
1 1 1   -6    1   18 o  390.431   3.2598  1524.42   17.974  1448.91   34.529  1606.39   37.488  380.371   4.5389  400.491   4.6802 -20.11963 6.519655 
1 1 1   -6    1   19 o  141.805   2.1198   0.0000   0.0000  ?   ?   201.173   6.0119  ?   ?   141.805   2.1198      ?      ? 
1 1 1   -6    1   20 o  108.999   1.6285  115.708   2.4477   92.707   4.1748  148.307   5.9167   96.258   2.1686  121.740   2.4300 -25.48173 3.256953 
1 1 1   -6    1   21 o  100.998   1.2793  101.877   1.8231  112.721   3.8062   91.908   3.4990  106.148   1.7929   95.848   1.8253 10.29994 2.558540 
1 1 1   -6    1   22 o  254.888   2.4808  649.921   8.9198  673.766   18.788  628.368   16.982  259.317   3.6227  250.459   3.3902 8.858414 4.961544 
1 1 1   -6    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    1   24 o   66.088   1.2594   43.478   1.1716   39.217   2.1811   48.424   2.5313   62.608   1.7419   69.568   1.8193 -6.960323 2.518755 
1 1 1   -6    1   25 o   94.629   1.2112   89.352   1.6142   85.030   3.0290   94.283   3.4560   92.188   1.6428   97.070   1.7802 -4.881989 2.422376 
1 1 1   -6    1   26 o  124.439   1.5216  150.971   2.6116  192.199   6.3068  121.832   4.4575  138.552   2.2760  110.325   2.0201 28.22717 3.043194 
1 1 1   -6    1   27 o  128.215   1.5831  164.719   2.8651  162.205   5.9075  167.086   5.5634  127.258   2.3211  129.173   2.1535 -1.915039 3.166186 
1 1 1   -6    1   28 o  280.613   2.6586  791.802   10.538  809.223   21.827  775.541   20.373  283.554   3.8487  277.672   3.6686 5.882263 5.317112 
1 1 1   -6    1   29 f  154.742   1.8620  240.383   4.0716  241.305   7.9718  239.419   8.3220  155.060   2.5706  154.425   2.6945 0.6347046 3.724015 
1 1 1   -6    1   30 o   60.734   1.1580   36.952   0.9941   37.251   2.0306   36.664   1.9476   60.973   1.6652   60.495   1.6098 0.4781876 2.316045 
1 1 1   -6    1   31 o   95.757   1.3299   91.936   1.7996   90.157   3.5021   93.816   3.7018   94.810   1.8469   96.704   1.9140 -1.894028 2.659753 
1 1 1   -6    1   32 o   71.273   1.2930   51.069   1.2994   48.599   2.6665   53.416   2.5344   69.578   1.9162   72.969   1.7366 -3.391953 2.586053 
1 1 1   -6    1   33 o   73.331   1.2078   53.906   1.2505   52.371   2.4023   55.572   2.6081   72.250   1.6625   74.412   1.7525 -2.161842 2.415584 
1 1 1   -6    1   34 o   58.514   1.3315   34.122   1.0927   38.855   2.4269   30.247   1.9876   62.161   1.9521   54.866   1.8113 7.294998 2.662971 
1 1 1   -6    1   35 o   25.175   1.9183   6.5547   0.6629   7.9933   1.2841   5.0196   1.3701   28.138   2.2818   22.211   3.0843 5.926926 3.836550 
1 1 1   -6    1   36 o   64.735   1.2985   42.223   1.1772   42.332   2.5620   42.129   2.1780   64.773   1.9777   64.697   1.6833 0.7598114E-01 2.597053 
1 1 1   -6    1   37 o   35.966   1.7946   13.131   0.9000   12.776   1.6282   13.569   2.0122   35.483   2.2943   36.448   2.7603 -0.9654198 3.589286 
1 1 1   -6    1   38 o   71.021   1.3279   50.987   1.3310   51.782   2.7771   50.255   2.5559   71.525   1.9414   70.517   1.8123 1.007690 2.655777 
1 1 1   -6    1   39 o   25.806   2.3748   6.7594   0.8454   5.1732   1.4469   8.9887   2.0337   22.299   3.2443   29.312   3.4690 -7.013155 4.749678 
1 1 1   -6    1   40 o   21.843   3.3403   5.4784   0.9850   4.5220   2.3562   6.1655   1.6927   19.529   5.6882   24.157   3.5035 -4.627249 6.680614 
1 1 1   -6    1   41 o  101.521   1.4561  105.294   2.0905  105.797   4.1994  104.795   4.1626  101.758   2.0634  101.284   2.0549 0.4738617 2.912113 
1 1 1   -6    1   42 o   15.110   3.0262   2.4707   0.7625   0.7526   1.4561   4.3592   1.6005   10.686   4.3418   19.533   4.2168 -8.846951 6.052477 
1 1 1   -6    1   43 o   13.937   3.6501   2.0446   0.9517   2.9553   2.1443   1.3179   1.7111   15.715   5.5074   12.158   4.7917 3.557147 7.300134 
1 1 1   -6    1   44 o   22.358   3.3775   6.0998   1.0724   3.8154   2.0982   8.4879   2.1934   17.272   5.4460   27.443   3.9963 -10.17123 6.754953 
1 1 1   -6    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    2    2 o  189.306   1.8974  358.743   5.0748  348.030   10.285  369.177   10.018  186.512   2.7572  192.100   2.6074 -5.587738 3.794849 
1 1 1   -6    2    3 o  119.504   1.3537  142.327   2.2802  130.747   4.2885  155.474   4.8691  114.333   1.8755  124.675   1.9527 -10.34212 2.707484 
1 1 1   -6    2    4 o  211.120   2.4411  454.828   6.5318  413.178   17.283  480.132   10.500  203.158   4.2536  219.082   2.3964 -15.92345 4.882189 
1 1 1   -6    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    2    7 o  207.839   2.0639  430.458   6.0452  391.415   11.360  474.863   12.921  197.806   2.8716  217.871   2.9652 -20.06503 4.127776 
1 1 1   -6    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    2    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    2   10 o  118.383   1.4217  137.412   2.3345  167.725   5.5019  115.071   4.0550  129.500   2.1243  107.266   1.8902 22.23473 2.843489 
1 1 1   -6    2   11 o  625.029   7.3136  3914.67   64.570  4022.66  133.847  3814.01  124.754  633.313   10.567  616.746   10.114 16.56732 14.62724 
1 1 1   -6    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    2   15 o  335.003   2.9839  1122.95   14.137  1124.62   28.315  1121.28   28.232  335.252   4.2229  334.754   4.2168 0.4973755 5.967741 
1 1 1   -6    2   16 o  226.143   2.1010  510.117   6.6914  540.159   14.343  483.846   12.543  232.363   3.0864  219.924   2.8517 12.43851 4.202098 
1 1 1   -6    2   17 o  198.803   2.1288  393.742   5.9608  348.481   11.188  445.354   12.758  186.628   2.9975  210.979   3.0235 -24.35025 4.257525 
1 1 1   -6    2   18 o  193.421   1.9607  374.367   5.3622  366.323   10.730  382.402   10.718  191.342   2.8040  195.499   2.7412 -4.156570 3.921331 
1 1 1   -6    2   19 o  180.390   1.9617  319.243   4.8912  274.394   8.4265  381.293   11.658  165.596   2.5443  195.183   2.9865 -29.58647 3.923330 
1 1 1   -6    2   20 o  131.606   1.6943  173.427   3.1413  175.598   6.0058  171.046   6.5864  132.474   2.2668  130.737   2.5189 1.737671 3.388696 
1 1 1   -6    2   21 o  115.495   1.4151  131.942   2.2840  152.122   5.1794  116.023   4.0858  123.302   2.1003  107.688   1.8970 15.61346 2.830178 
1 1 1   -6    2   22 o  192.734   1.9117  371.631   5.2067  394.199   10.687  350.192   10.153  198.437   2.6929  187.032   2.7142 11.40555 3.823461 
1 1 1   -6    2   23 o  252.122   2.8192  638.367   9.8622  625.514   22.069  648.751   17.830  249.759   4.4181  254.485   3.5031 -4.726608 5.638401 
1 1 1   -6    2   24 o  272.667   2.5486  745.137   9.8043  745.758   18.862  744.465   20.416  272.809   3.4570  272.524   3.7458 0.2846985 5.097257 
1 1 1   -6    2   25 o  247.678   2.5170  614.567   8.8095  651.393   18.073  579.545   17.188  254.914   3.5448  240.441   3.5742 14.47389 5.033983 
1 1 1   -6    2   26 o  227.454   2.2872  518.439   7.3547  535.342   15.001  502.179   14.429  231.088   3.2456  223.820   3.2234 7.268127 4.574316 
1 1 1   -6    2   27 o  129.088   1.6136  166.696   2.9407  152.168   5.6771  182.308   6.1010  123.259   2.3029  134.918   2.2610 -11.65944 3.227299 
1 1 1   -6    2   28 o   36.322   1.4317   13.173   0.7133   12.915   1.2411   13.523   1.6773   35.913   1.7279   36.731   2.2832 -0.8179893 2.863331 
1 1 1   -6    2   29 o  208.306   2.1084  433.918   6.1480  461.804   13.643  411.043   11.191  214.298   3.1831  202.315   2.7658 11.98271 4.216869 
1 1 1   -6    2   30 f   37.997   1.1978   14.458   0.6421   12.982   1.2442   16.033   1.3271   35.992   1.7284   40.001   1.6588 -4.009098 2.395609 
1 1 1   -6    2   31 o   23.830   1.9738   5.6406   0.6367   3.4314   1.1151   8.5801   1.4838   18.450   3.0220   29.209   2.5399 -10.75891 3.947612 
1 1 1   -6    2   32 o   40.219   1.3918   16.252   0.7885   16.060   1.6558   16.426   1.5053   39.984   2.0706   40.454   1.8605 -0.4702682 2.783646 
1 1 1   -6    2   33 o   40.171   1.4628   16.217   0.8240   16.202   1.5329   16.236   1.7818   40.165   1.9083   40.176   2.2174 -0.1161957E-01 2.925504 
1 1 1   -6    2   34 o   81.449   1.3021   66.218   1.4846   72.220   3.3116   61.342   2.6911   84.746   1.9538   78.152   1.7217 6.594238 2.604177 
1 1 1   -6    2   35 o   61.411   1.2383   37.933   1.0751   37.322   2.1658   38.535   2.1350   60.914   1.7777   61.907   1.7244 -0.9929352 2.476649 
1 1 1   -6    2   36 o   76.388   1.3715   58.897   1.4765   57.984   3.0843   59.735   2.8324   75.787   2.0348   76.989   1.8395 -1.202278 2.743030 
1 1 1   -6    2   37 o   11.993   3.3756   0.8224   0.8778   0.1352   1.7418   1.5206   1.7695   10.730   4.5824   13.255   4.9577 -2.524729 6.751129 
1 1 1   -6    2   38 o   26.446   1.9794   7.2462   0.7264   5.6003   1.4377   8.9272   1.4684   23.308   3.0842   29.584   2.4818 -6.276474 3.958708 
1 1 1   -6    2   39 o   50.308   1.7223   25.875   1.2230   26.250   2.5467   25.528   2.3531   50.621   2.5154   49.995   2.3534 0.6266518 3.444694 
1 1 1   -6    2   40 o   60.121   1.5230   36.886   1.2925   35.906   2.4791   37.955   2.7003   59.324   2.0894   60.918   2.2163 -1.593758 3.045956 
1 1 1   -6    2   41 o   50.249   1.6379   25.949   1.1635   27.031   2.3439   24.883   2.3101   51.307   2.2842   49.191   2.3481 2.116570 3.275874 
1 1 1   -6    2   42 o   27.188   2.4233   7.7697   0.9097   9.3389   2.1750   6.6417   1.5636   29.345   3.7059   25.031   3.1234 4.313650 4.846613 
1 1 1   -6    2   43 o   29.684   2.3962   9.3799   0.9921   8.1224   1.7603   11.004   2.2733   27.555   3.1941   31.813   3.5729 -4.257881 4.792484 
1 1 1   -6    2   44 o   61.138   1.6269   38.341   1.3767   33.807   2.3900   44.501   3.2471   57.158   2.0907   65.117   2.4933 -7.959061 3.253845 
1 1 1   -6    3    1 o  140.131   1.3984  190.303   2.6699  238.421   6.7062  158.475   4.4360  154.387   2.1719  125.875   1.7621 28.51167 2.796759 
1 1 1   -6    3    2 o  251.350   2.3138  632.223   8.2216  658.074   16.583  606.802   16.306  256.448   3.2331  246.252   3.3109 10.19652 4.627640 
1 1 1   -6    3    3 o  279.841   2.6205  777.281   10.263  707.539   18.527  863.883   23.006  265.899   3.4839  293.783   3.9155 -27.88419 5.241054 
1 1 1   -6    3    4 o   17.843   1.2180   3.3416   0.2783   2.5375   0.6758   3.9045   0.4731   15.927   2.1216   19.759   1.1971 -3.831667 2.436080 
1 1 1   -6    3    5 o   80.753   1.1160   59.782   1.1543   89.687   3.4345   44.642   1.7388   94.695   1.8135   66.812   1.3012 27.88287 2.232002 
1 1 1   -6    3    6 o  208.311   2.2221  432.234   6.0130  426.132   9.6799  442.239   15.873  206.402   2.3449  210.221   3.7753 -3.819031 4.444283 
1 1 1   -6    3    7 o  231.658   2.1874  536.097   7.1533  559.743   14.979  514.483   13.692  236.538   3.1663  226.778   3.0188 9.760162 4.374769 
1 1 1   -6    3    8 o  319.990   2.9350  1022.56   13.255  933.595   25.384  1119.78   27.740  305.452   4.1551  334.527   4.1462 -29.07501 5.869917 
1 1 1   -6    3    9 o  278.582   2.5789  776.072   10.132  768.777   19.378  784.066   21.237  277.215   3.4951  279.949   3.7930 -2.733551 5.157772 
1 1 1   -6    3   10 o  338.707   3.0195  1147.79   14.463  1151.90   29.049  1143.71   28.806  339.311   4.2806  338.103   4.2600 1.208038 6.039080 
1 1 1   -6    3   11 o  510.701   4.4481  2607.89   32.090  2729.05   66.625  2495.31   61.907  522.123   6.3802  499.279   6.1996 22.84445 8.896233 
1 1 1   -6    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    3   15 o  198.000   2.9921   0.0000   0.0000  ?   ?   392.162   11.849  ?   ?   198.000   2.9921      ?      ? 
1 1 1   -6    3   16 o  615.703   5.1031  3797.47   44.385  3703.51   85.862  3898.03   91.883  607.855   7.0627  623.550   7.3678 -15.69476 10.20618 
1 1 1   -6    3   17 o  119.061   1.4400  141.954   2.3886  143.465   4.3592  140.123   5.2838  119.765   1.8199  118.356   2.2322 1.409096 2.880025 
1 1 1   -6    3   18 o  119.341   1.3776  139.629   2.2659  165.169   5.4467  121.436   3.8799  128.497   2.1194  110.186   1.7606 18.31151 2.755277 
1 1 1   -6    3   19 o  190.592   2.0782  364.115   5.5600  355.485   11.861  371.730   10.466  188.451   3.1470  192.732   2.7152 -4.281952 4.156438 
1 1 1   -6    3   20 o  226.808   2.4114  514.417   7.7210  535.637   16.156  494.994   14.789  231.275   3.4927  222.342   3.3256 8.932648 4.822769 
1 1 1   -6    3   21 o  227.900   2.3665  521.068   7.6070  565.214   15.222  476.968   15.206  237.580   3.2035  218.219   3.4842 19.36043 4.733081 
1 1 1   -6    3   22 o  124.476   1.9620  155.031   4.8845  155.031   4.8845  ?   ?   124.476   1.9620  ?   ?       ?      ? 
1 1 1   -6    3   23 o  111.331   1.5648  123.808   2.4560  128.889   5.2040  119.267   4.6510  113.487   2.2928  109.175   2.1301 4.312515 3.129527 
1 1 1   -6    3   24 o  116.807   1.4405  136.615   2.3759  147.262   4.8077  126.213   4.6971  121.311   1.9816  112.302   2.0913 9.008400 2.880965 
1 1 1   -6    3   25 o  251.022   2.4166  631.010   8.5721  659.988   17.682  603.743   16.638  256.606   3.4454  245.438   3.3894 11.16853 4.833151 
1 1 1   -6    3   26 o  154.874   1.7224  240.198   3.7724  240.937   7.5571  239.462   7.5325  155.111   2.4360  154.636   2.4356 0.4753418 3.444737 
1 1 1   -6    3   27 o  178.128   1.8773  317.466   4.7223  339.490   9.8458  297.167   9.0747  184.053   2.6747  172.204   2.6349 11.84882 3.754544 
1 1 1   -6    3   28 o   92.839   1.3461   86.189   1.7647   91.503   3.6864   81.310   3.3853   95.577   1.9285   90.101   1.8786 5.476700 2.692282 
1 1 1   -6    3   29 o   89.000   1.2595   79.305   1.5832   80.867   3.2809   77.848   3.0597   89.842   1.8259   88.157   1.7354 1.685478 2.519028 
1 1 1   -6    3   30 f   85.941   1.2032   73.761   1.4555   85.269   3.0966   63.553   2.7464   92.248   1.6784   79.635   1.7243 12.61269 2.406324 
1 1 1   -6    3   31 o   37.916   1.3519   14.416   0.7084   14.481   1.6189   14.365   1.2595   37.978   2.1314   37.854   1.6636 0.1237640 2.703812 
1 1 1   -6    3   32 o   58.277   1.2730   33.660   1.0312   30.256   1.8155   38.136   2.3869   54.925   1.6528   61.630   1.9365 -6.704945 2.545928 
1 1 1   -6    3   33 o   59.698   1.2228   35.787   1.0309   36.514   2.0152   35.027   2.1105   60.326   1.6703   59.071   1.7864 1.255157 2.445615 
1 1 1   -6    3   34 o   76.268   1.2958   58.145   1.3873   54.122   2.5467   62.958   3.0474   73.406   1.7347   79.130   1.9256 -5.724609 2.591694 
1 1 1   -6    3   35 o   51.736   1.4595   26.985   1.0675   26.376   2.1473   27.587   2.1228   51.149   2.0991   52.323   2.0285 -1.174473 2.919081 
1 1 1   -6    3   36 o   64.815   1.3421   41.657   1.1969   37.316   2.0521   47.733   2.8723   60.887   1.6852   68.743   2.0892 -7.855827 2.684122 
1 1 1   -6    3   37 o   64.460   1.2927   42.336   1.1621   36.369   2.4084   47.899   2.2456   59.968   2.0081   68.952   1.6284 -8.984245 2.585382 
1 1 1   -6    3   38 o   84.652   1.4817   72.574   1.7713   77.844   3.6895   67.707   3.4068   87.597   2.1059   81.706   2.0848 5.891083 2.963341 
1 1 1   -6    3   39 o   54.537   1.5036   30.249   1.1590   28.763   2.2641   31.807   2.3747   53.165   2.1293   55.910   2.1236 -2.745350 3.007282 
1 1 1   -6    3   40 o   18.435   3.7049   3.9513   1.0112   3.6004   1.9599   4.3254   2.0890   17.634   5.2045   19.235   5.2744 -1.600245 7.409876 
1 1 1   -6    3   41 o   20.523   2.7094   4.6453   0.7567   4.8077   1.5544   4.4913   1.4746   20.862   3.8707   20.185   3.7922 0.6766167 5.418780 
1 1 1   -6    3   42 o   10.480   3.2294   0.1122   0.8871  -0.4024   2.1412   0.4762   1.5145   10.637   4.7884   10.323   4.3344 0.3141088 6.458804 
1 1 1   -6    3   43 f   14.930   3.3587   1.8170   1.0230   5.2163   2.1289  -1.3271   1.9692   20.672   5.1598   9.1879   4.3013 11.48452 6.717466 
1 1 1   -6    3   44 o   16.256   3.4525   3.2574   0.8897   3.9598   1.6128   2.3931   1.9845   18.187   4.4616   14.324   5.2701 3.862551 6.905041 
1 1 1   -6    4    1 o  220.652   2.0647  487.142   6.4340  486.432   13.262  487.812   12.497  220.492   3.0073  220.811   2.8298 -0.3193054 4.129358 
1 1 1   -6    4    2 o  295.422   2.6938  870.025   11.207  944.326   24.103  805.450   20.948  307.156   3.9236  283.688   3.6921 23.46841 5.387549 
1 1 1   -6    4    3 o  143.216   1.4708  199.880   2.8527  237.290   7.2069  175.371   4.7217  154.017   2.3396  132.415   1.7829 21.60202 2.941539 
1 1 1   -6    4    4 o   87.801   1.2989   71.549   1.3043   92.909   4.4790   62.773   1.8401   96.375   2.3237   79.226   1.1613 17.14825 2.597758 
1 1 1   -6    4    5 o  239.758   2.8316  581.854   9.4450  664.193   18.180  492.822   19.658  257.635   3.5283  221.881   4.4298 35.75381 5.663188 
1 1 1   -6    4    6 o  182.731   2.0771  327.995   4.7971  312.333   7.4342  356.484   13.523  176.711   2.1035  188.751   3.5822 -12.03970 4.154156 
1 1 1   -6    4    7 o  131.617   1.4820  172.635   2.7238  166.641   4.9367  180.013   6.0764  129.080   1.9123  134.155   2.2647 -5.075165 2.964057 
1 1 1   -6    4    8 o  485.103   8.6859   0.0000   0.0000  ?   ?   2359.44   84.271  ?   ?   485.103   8.6859      ?      ? 
1 1 1   -6    4    9 o  349.283   3.0918  1219.27   15.250  1267.26   31.777  1174.99   29.322  355.879   4.4645  342.686   4.2783 13.19235 6.183519 
1 1 1   -6    4   10 f  421.425   3.6572  1775.03   21.767  1856.33   45.337  1699.95   41.868  430.690   5.2633  412.160   5.0791 18.52963 7.314326 
1 1 1   -6    4   11 o  516.283   8.8251  2670.95   91.125  2670.95   91.125  ?   ?   516.283   8.8251  ?   ?       ?      ? 
1 1 1   -6    4   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    4   13 o  364.820   3.3380  1331.19   17.215  1288.05   33.703  1376.24   35.190  358.782   4.6968  370.859   4.7444 -12.07697 6.676026 
1 1 1   -6    4   14 o  108.838   2.5657   0.0000   0.0000  ?   ?   118.481   5.5849  ?   ?   108.838   2.5657      ?      ? 
1 1 1   -6    4   15 o  144.727   1.5765  207.425   3.1879  186.756   5.7108  233.542   7.2161  136.648   2.0896  152.806   2.3612 -16.15767 3.153066 
1 1 1   -6    4   16 o  407.280   3.6589  1660.08   21.013  1680.02   44.123  1641.95   40.120  409.591   5.3862  404.968   4.9535 4.623199 7.317702 
1 1 1   -6    4   17 f  141.515   1.5153  199.600   3.0195  214.094   6.4942  187.005   5.6433  146.298   2.2195  136.732   2.0636 9.565567 3.030636 
1 1 1   -6    4   18 o  121.041   1.4399  146.296   2.4609  157.870   5.1395  135.663   4.7217  125.627   2.0455  116.456   2.0272 9.170311 2.879899 
1 1 1   -6    4   19 o  132.113   1.6512  174.655   3.0842  180.228   6.1962  169.132   6.1409  134.212   2.3084  130.014   2.3616 4.198776 3.302408 
1 1 1   -6    4   20 o  129.525   1.5863  167.757   2.9041  174.447   5.9658  161.412   5.6586  132.039   2.2591  127.011   2.2276 5.027596 3.172674 
1 1 1   -6    4   21 o   90.022   1.2906   80.364   1.6286   71.421   2.9553   91.343   3.6280   84.493   1.7488   95.550   1.8985 -11.05674 2.581206 
1 1 1   -6    4   22 o   94.428   1.2735   86.384   1.6249   73.608   2.6665  106.313   4.1595   85.780   1.5543  103.076   2.0177 -17.29682 2.546911 
1 1 1   -6    4   23 o  208.739   2.1235  433.474   6.2274  392.555   11.446  482.301   13.658  198.014   2.8903  219.464   3.1117 -21.45024 4.246919 
1 1 1   -6    4   24 o  159.870   1.6906  255.654   3.8125  284.922   7.8950  228.323   7.3728  168.715   2.3398  151.025   2.4409 17.69048 3.381202 
1 1 1   -6    4   25 o  176.812   1.8188  312.394   4.5149  322.050   9.7966  304.140   8.3743  179.326   2.7315  174.298   2.4023 5.028778 3.637596 
1 1 1   -6    4   26 o  204.962   2.0264  420.322   5.8645  401.145   11.250  441.206   12.251  200.093   2.8111  209.831   2.9193 -9.738007 4.052713 
1 1 1   -6    4   27 o  136.763   1.6396  187.393   3.1700  184.507   6.4051  190.221   6.2761  135.716   2.3597  137.810   2.2771 -2.093628 3.279251 
1 1 1   -6    4   28 o   70.029   1.1688   48.567   1.1460   40.547   2.0736   58.475   2.5620   63.638   1.6292   76.420   1.6763 -12.78200 2.337580 
1 1 1   -6    4   29 o  230.016   2.3197  530.384   7.5196  488.183   14.128  578.402   16.076  220.301   3.2065  239.730   3.3529 -19.42833 4.639377 
1 1 1   -6    4   30 o   72.628   1.2373   52.652   1.2572   55.360   2.7894   50.430   2.2886   74.310   1.8769   70.947   1.6129 3.362572 2.474697 
1 1 1   -6    4   31 o   48.998   1.3688   24.143   0.9391   23.393   2.0214   24.794   1.7541   48.272   2.0937   49.725   1.7638 -1.452473 2.737661 
1 1 1   -6    4   32 o   69.633   1.2319   48.394   1.2004   45.717   2.1811   51.671   2.6696   67.518   1.6152   71.747   1.8604 -4.228455 2.463733 
1 1 1   -6    4   33 o   44.024   1.4001   19.537   0.8661   16.718   1.7080   22.438   1.7572   40.779   2.0943   47.269   1.8587 -6.490631 2.800122 
1 1 1   -6    4   34 o   23.092   2.3933   5.7297   0.7156   7.7783   1.4070   3.6096   1.4561   27.758   2.5344   18.426   4.0606 9.331762 4.786641 
1 1 1   -6    4   35 o   53.498   1.3765   28.978   1.0236   27.298   2.2426   30.388   1.8831   52.021   2.1554   54.974   1.7127 -2.953396 2.753067 
1 1 1   -6    4   36 o   21.779   2.6008   4.9182   0.7598   4.6203   1.3179   5.3238   1.7940   21.258   3.0998   22.299   4.1771 -1.041466 5.201583 
1 1 1   -6    4   37 o   14.047   3.3479   1.9863   0.7875   1.6650   1.8248   2.2303   1.3855   13.639   5.0478   14.455   4.3993 -0.8155851 6.695866 
1 1 1   -6    4   38 o   68.994   1.4935   48.016   1.4245   46.015   2.5068   50.648   3.2993   67.452   1.8582   70.535   2.3388 -3.082733 2.987085 
1 1 1   -6    4   39 o   15.790   3.3434   2.7624   0.8140   3.2502   1.6159   2.2671   1.6404   17.025   4.6258   14.555   4.8286 2.469865 6.686848 
1 1 1   -6    4   40 o   78.732   1.4648   62.249   1.6051   53.176   2.8232   74.204   3.7202   72.274   1.9531   85.189   2.1835 -12.91430 2.929545 
1 1 1   -6    4   41 f   50.770   1.4639   26.442   1.0370   25.415   2.2548   27.316   1.9200   49.743   2.2665   51.797   1.8534 -2.054539 2.927819 
1 1 1   -6    4   42 o   11.247   3.3468   0.1548   0.9909  -1.6558   2.2671   1.5606   1.7603   9.7135   4.5595   12.780   4.9005 -3.066934 6.693578 
1 1 1   -6    4   43 o   10.949   3.0685   0.8643   0.7168   1.6159   1.5544   0.2212   1.3302   12.557   4.6566   9.3410   3.9972 3.215688 6.136923 
1 1 1   -6    4   44 o   35.593   2.2925   13.661   1.1482   15.342   2.4883   12.220   2.1320   37.554   3.3130   33.632   3.1695 3.921825 4.584973 
1 1 1   -6    5    1 o  194.643   1.8904  375.306   5.1448  336.596   9.2375  423.966   11.612  183.431   2.5180  205.856   2.8205 -22.42488 3.780898 
1 1 1   -6    5    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    5    3 o  179.329   1.7703  320.882   4.4720  306.039   8.4050  337.760   9.5570  174.911   2.4027  183.747   2.6006 -8.836227 3.540590 
1 1 1   -6    5    4 o  248.922   2.8782  584.403   8.0475  716.780   27.854  530.617   11.317  267.530   5.2057  230.313   2.4569 37.21701 5.756391 
1 1 1   -6    5    5 o  221.716   2.3225  477.748   6.3768  445.541   9.6522  540.450   18.791  211.051   2.2867  232.381   4.0432 -21.33031 4.645074 
1 1 1   -6    5    6 o  264.715   2.7912  673.109   8.9736  615.303   13.308  792.791   27.553  248.014   2.6829  281.416   4.8954 -33.40286 5.582346 
1 1 1   -6    5    7 o  417.949   4.6336  1741.09   25.639  1708.93   42.172  1790.96   65.397  413.186   5.1033  422.713   7.7354 -9.526428 9.267123 
1 1 1   -6    5    8 o  336.668   3.0285  1133.34   14.404  1216.20   29.626  1054.94   28.032  348.637   4.2489  324.698   4.3166 23.93878 6.056916 
1 1 1   -6    5    9 o  325.985   3.1364  1058.24   14.392  1163.07   31.101  967.946   26.788  340.935   4.5611  311.034   4.3062 29.90051 6.272767 
1 1 1   -6    5   10 o  436.276   3.8458  1891.22   23.567  2136.04   51.812  1686.96   43.229  461.978   5.6077  410.573   5.2645 51.40485 7.691592 
1 1 1   -6    5   11 o  210.326   2.0603  436.614   6.0332  385.705   10.651  503.132   13.916  196.375   2.7118  224.277   3.1024 -27.90288 4.120566 
1 1 1   -6    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    5   13 o  307.571   2.8554  946.108   12.416  911.357   24.379  982.173   25.301  301.817   4.0388  313.324   4.0375 -11.50681 5.710788 
1 1 1   -6    5   14 o  137.340   1.5142  187.764   2.9100  199.093   6.4635  178.486   5.2931  141.089   2.2906  133.591   1.9811 7.498337 3.028423 
1 1 1   -6    5   15 o  159.613   1.6694  253.890   3.7559  281.161   8.0026  229.770   7.0779  167.661   2.3865  151.566   2.3349 16.09457 3.338769 
1 1 1   -6    5   16 o  429.476   3.6150  1841.28   21.871  1960.92   46.820  1736.39   41.045  442.509   5.2903  416.444   4.9280 26.06491 7.230010 
1 1 1   -6    5   17 o  207.651   2.0684  421.704   5.9279  515.202   14.245  355.065   10.153  226.912   3.1389  188.389   2.6947 38.52229 4.136864 
1 1 1   -6    5   18 o  293.182   3.8544   0.0000   0.0000  ?   ?   860.559   22.601  ?   ?   293.182   3.8544      ?      ? 
1 1 1   -6    5   19 o  384.078   3.4918  1478.09   18.920  1500.02   39.604  1458.03   36.228  386.768   5.1199  381.388   4.7495 5.379181 6.983626 
1 1 1   -6    5   20 o  114.612   1.4113  131.450   2.2850  130.293   4.6817  132.554   4.4636  114.117   2.0513  115.106   1.9389 -0.9889603 2.822611 
1 1 1   -6    5   21 o  115.393   1.3679  131.298   2.1962  153.050   5.0872  114.773   3.8646  123.677   2.0567  107.108   1.8041 16.56929 2.735765 
1 1 1   -6    5   22 o  182.406   1.8656  332.198   4.7942  350.407   10.242  316.173   9.0132  187.086   2.7373  177.726   2.5357 9.359589 3.731274 
1 1 1   -6    5   23 o  111.149   1.5445  123.061   2.4169  112.825   4.5035  134.916   5.2163  106.185   2.1206  116.112   2.2462 -9.926430 3.089091 
1 1 1   -6    5   24 o   59.800   1.1609   35.783   0.9815   37.045   1.9722   34.532   1.9538   60.851   1.6205   58.750   1.6628 2.100815 2.321875 
1 1 1   -6    5   25 o  360.676   3.2342  1305.11   16.481  1354.91   34.105  1258.55   31.893  367.305   4.6426  354.047   4.5041 13.25717 6.468487 
1 1 1   -6    5   26 o  200.492   1.9947  402.782   5.6553  404.450   11.237  401.092   11.385  200.913   2.7966  200.070   2.8452 0.8425751 3.989488 
1 1 1   -6    5   27 o  117.886   1.4318  139.183   2.3857  137.395   4.8384  140.922   4.7063  117.136   2.0653  118.636   1.9835 -1.500076 2.863516 
1 1 1   -6    5   28 o  104.692   1.3693  109.800   2.0257  109.882   3.9629  109.713   4.1441  104.737   1.8918  104.648   1.9800 0.8893585E-01 2.738529 
1 1 1   -6    5   29 o   73.376   1.2012   53.909   1.2456   52.891   2.4269   54.983   2.5590   72.666   1.6699   74.085   1.7271 -1.418945 2.402336 
1 1 1   -6    5   30 o   40.197   1.2332   16.192   0.6967   16.165   1.3087   16.223   1.4899   40.166   1.6291   40.227   1.8519 -0.6100082E-01 2.466431 
1 1 1   -6    5   31 o  106.671   1.3929  114.189   2.1011  114.088   4.2394  114.287   4.1656  106.621   1.9880  106.721   1.9516 -0.1001740 2.785894 
1 1 1   -6    5   32 o   72.503   1.2207   52.516   1.2466   48.000   2.3316   57.704   2.6788   69.173   1.6854   75.832   1.7663 -6.659180 2.441340 
1 1 1   -6    5   33 o   43.907   1.4557   19.759   0.8785   24.687   1.7357   14.709   1.7787   49.591   1.7500   38.224   2.3267 11.36773 2.911347 
1 1 1   -6    5   34 o   74.951   1.3086   56.427   1.3783   55.864   2.5805   57.072   2.9583   74.575   1.7301   75.328   1.9636 -0.7529297 2.617103 
1 1 1   -6    5   35 o   60.391   1.2084   36.109   1.0178   29.679   1.8063   44.409   2.3316   54.336   1.6622   66.446   1.7545 -12.11030 2.416885 
1 1 1   -6    5   36 o   65.358   1.3873   43.017   1.2799   39.727   2.4484   46.621   2.6819   62.749   1.9509   67.968   1.9729 -5.219654 2.774606 
1 1 1   -6    5   37 o   45.712   1.5079   21.297   0.9582   22.564   1.7725   19.805   2.0859   47.267   1.8750   44.156   2.3619 3.110859 3.015700 
1 1 1   -6    5   38 o   63.961   1.4741   41.597   1.3265   43.398   2.5498   39.644   2.7648   65.466   1.9474   62.457   2.2134 3.008835 2.948108 
1 1 1   -6    5   39 o   13.888   3.1752   1.5264   0.8077   4.0612   1.9077  -0.3348   1.4008   18.889   4.9789   8.8859   3.9418 10.00329 6.350370 
1 1 1   -6    5   40 o   33.060   1.8104   11.240   0.8288   10.995   1.4746   11.554   1.8924   32.765   2.2502   33.356   2.8366 -0.5916443 3.620740 
1 1 1   -6    5   41 o   27.169   2.4669   7.8160   0.9169   8.2176   2.1750   7.5233   1.5852   27.533   3.9497   26.805   2.9568 0.7283192 4.933852 
1 1 1   -6    5   42 o   15.110   3.5026   2.5617   0.9083   3.7509   1.8463   1.4100   1.7879   17.696   4.9974   12.524   4.9090 5.171451 7.005191 
1 1 1   -6    5   43 o   32.757   2.1977   11.576   0.9902   12.810   1.8309   10.122   2.1565   34.978   2.6172   30.535   3.5312 4.443159 4.395390 
1 1 1   -6    5   44 o   14.116   3.6952   2.1197   0.9848   0.9400   1.7234   3.6925   2.2979   11.352   4.6861   16.879   5.7148 -5.526356 7.390431 
1 1 1   -6    6    1 o  274.319   2.5745  753.820   9.9728  783.915   19.667  722.859   20.232  279.887   3.5134  268.752   3.7641 11.13449 5.149004 
1 1 1   -6    6    2 o   37.611   0.6790   14.135   0.3606   15.314   0.7434   13.025   0.7004   39.132   0.9499   36.090   0.9704 3.042408 1.357918 
1 1 1   -6    6    3 o  291.567   3.3426  833.722   12.376  917.357   34.741  787.442   19.225  302.609   5.7403  280.525   3.4265 22.08453 6.685199 
1 1 1   -6    6    4 o  118.461   1.7059  143.493   2.3906  131.276   7.0441  149.769   3.6188  114.548   3.0747  122.373   1.4786 -7.825279 3.411775 
1 1 1   -6    6    5 o   74.452   1.9187   0.0000   0.0000  ?   ?    55.440   2.8570  ?   ?    74.452   1.9187      ?      ? 
1 1 1   -6    6    6 o  392.225   3.8278  1546.01   19.402  1564.10   31.322  1516.57   50.980  395.360   3.9612  389.090   6.5512 6.269592 7.655639 
1 1 1   -6    6    7 o  307.288   3.1463  948.317   12.716  960.558   20.954  929.424   32.342  309.865   3.3812  304.711   5.3070 5.154327 6.292569 
1 1 1   -6    6    8 o  468.692   5.0158  2223.98   32.105  2368.84   57.069  2037.68   73.393  486.445   5.8659  450.939   8.1378 35.50620 10.03157 
1 1 1   -6    6    9 o   93.568   1.1206   85.120   1.4403   69.913   2.4330  107.182   3.5297   83.611   1.4550  103.524   1.7048 -19.91329 2.241245 
1 1 1   -6    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    6   11 o  646.948   11.028   0.0000   0.0000  ?   ?   4199.05  142.694  ?   ?   646.948   11.028      ?      ? 
1 1 1   -6    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    6   14 o  299.919   2.9175  899.426   12.364  876.263   23.992  924.054   25.510  295.940   4.0536  303.898   4.1971 -7.957428 5.834996 
1 1 1   -6    6   15 o  222.057   2.1918  491.875   6.8653  533.584   14.540  454.564   13.007  230.948   3.1478  213.165   3.0509 17.78342 4.383697 
1 1 1   -6    6   16 o  190.731   2.5650   0.0000   0.0000  ?   ?   363.909   9.7843  ?   ?   190.731   2.5650      ?      ? 
1 1 1   -6    6   17 f  227.137   2.1693  515.885   6.9597  556.658   14.316  477.309   13.544  235.867   3.0347  218.407   3.1007 17.45982 4.338630 
1 1 1   -6    6   18 o   80.379   1.1899   61.865   1.2703   78.984   3.4099   51.702   2.0244   88.859   1.9187   71.898   1.4079 16.96146 2.379818 
1 1 1   -6    6   19 o  413.349   3.5935  1713.16   20.997  1634.42   41.414  1794.15   42.590  403.704   5.1292  422.993   5.0344 -19.28891 7.187047 
1 1 1   -6    6   20 f   27.817   1.3325   7.7485   0.5208   6.4881   1.0045   9.1054   1.0813   25.466   1.9724   30.169   1.7921 -4.703623 2.664938 
1 1 1   -6    6   21 o  118.667   1.4658  141.140   2.4408  144.329   4.5896  137.518   5.2132  120.106   1.9106  117.228   2.2235 2.878632 2.931652 
1 1 1   -6    6   22 o  212.146   2.0451  445.885   6.0349  407.021   10.672  496.462   13.889  201.641   2.6463  222.651   3.1189 -21.00996 4.090287 
1 1 1   -6    6   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    6   24 o   13.033   2.8635   1.6932   0.5827   1.7172   1.1428   1.6681   1.1889   13.076   3.9986   12.989   4.1000 0.8692455E-01 5.727027 
1 1 1   -6    6   25 o  165.172   1.7635  273.100   4.1185  279.171   8.3712  267.221   8.1070  166.978   2.5067  163.367   2.4812 3.610764 3.527028 
1 1 1   -6    6   26 o   37.498   1.4827   14.224   0.7748   11.655   1.5698   16.727   1.5299   34.116   2.3006   40.880   1.8711 -6.763859 2.965489 
1 1 1   -6    6   27 o   88.750   1.3735   78.855   1.7220   79.233   3.5451   78.499   3.3485   88.954   1.9927   88.547   1.8908 0.4072723 2.746955 
1 1 1   -6    6   28 o   66.436   1.2370   43.444   1.1439   53.167   2.6511   36.065   2.0122   72.858   1.8194   60.014   1.6764 12.84393 2.473977 
1 1 1   -6    6   29 o  130.648   1.4874  170.929   2.7360  167.154   5.1548  175.199   5.8307  129.130   1.9960  132.165   2.2058 -3.035431 2.974824 
1 1 1   -6    6   30 o  104.345   1.3536  109.134   1.9966  106.260   3.9076  112.137   4.0827  102.944   1.8979  105.747   1.9304 -2.803429 2.707129 
1 1 1   -6    6   31 o   41.915   1.3033   17.427   0.7646   21.123   1.7111   14.441   1.3824   45.886   1.8645   37.944   1.8216 7.942448 2.606662 
1 1 1   -6    6   32 o   55.048   1.2892   29.675   0.9798   24.321   1.6773   37.196   2.3562   49.236   1.7033   60.860   1.9358 -11.62406 2.578485 
1 1 1   -6    6   33 o   37.353   1.5314   13.486   0.7804   9.7597   1.2995   19.089   1.9538   31.154   2.0855   43.552   2.2431 -12.39751 3.062810 
1 1 1   -6    6   34 o   65.812   1.4662   43.627   1.3602   42.922   2.8355   44.277   2.6143   65.280   2.1718   66.344   1.9702 -1.064285 2.932306 
1 1 1   -6    6   35 o   53.876   1.1958   29.191   0.9106   28.969   1.8524   29.405   1.7910   53.669   1.7258   54.084   1.6557 -0.4148598 2.391615 
1 1 1   -6    6   36 o   55.388   1.5040   31.008   1.1780   31.347   2.3808   30.677   2.3316   55.684   2.1378   55.092   2.1161 0.5920258 3.008007 
1 1 1   -6    6   37 o   55.989   1.3973   31.410   1.0924   28.643   1.9569   34.907   2.4730   53.264   1.8369   58.713   2.1060 -5.448559 2.794543 
1 1 1   -6    6   38 o   13.291   3.1900   1.5781   0.7768   2.9276   1.6159   0.3287   1.4961   16.287   4.6998   10.295   4.3147 5.991873 6.380023 
1 1 1   -6    6   39 o   14.228   3.4051   2.1397   0.8163   1.9968   1.6159   2.2856   1.6497   13.873   4.7887   14.584   4.8422 -0.7102642 6.810125 
1 1 1   -6    6   40 o   68.488   1.3723   47.765   1.3286   49.702   2.6726   45.850   2.6419   69.887   1.9121   67.089   1.9690 2.798042 2.744637 
1 1 1   -6    6   41 o   64.799   1.5216   43.156   1.3885   38.366   2.7587   48.009   2.7955   61.090   2.2579   68.509   2.0403 -7.418945 3.043125 
1 1 1   -6    6   42 o   18.913   3.0026   4.1143   0.7833   4.1656   1.5852   4.0643   1.5483   19.018   4.2722   18.808   4.2203 0.2104683 6.005205 
1 1 1   -6    6   43 o   30.720   2.6015   10.387   1.1099   8.0671   2.1688   12.819   2.2733   26.918   4.0286   34.521   3.2926 -7.603256 5.202962 
1 1 1   -6    6   44 o   19.715   4.5150   5.1351   1.3428   3.6372   2.1350   7.6739   3.6188   16.832   5.5086   22.598   7.1552 -5.766472 9.030086 
1 1 1   -6    7    1 o  140.616   1.3612  197.241   2.6978  209.126   5.7477  186.728   5.0842  144.597   1.9875  136.636   1.8605 7.960815 2.722407 
1 1 1   -6    7    2 o  409.155   4.4344  1646.83   23.449  1804.70   63.784  1555.06   37.082  424.194   7.5182  394.115   4.7045 30.07889 8.868819 
1 1 1   -6    7    3 o  426.837   5.3059  1826.67   32.023  1860.05   64.994  1794.26   63.123  430.673   7.5457  423.001   7.4614 7.671722 10.61176 
1 1 1   -6    7    4 o   52.673   0.9047   28.349   0.6060   25.458   1.5882   30.133   0.9800   50.453   1.5740   54.893   0.8926 -4.440056 1.809464 
1 1 1   -6    7    5 o  548.937   9.1174  3023.88  100.098  3023.88  100.098  ?   ?   548.937   9.1174  ?   ?       ?      ? 
1 1 1   -6    7    6 o  471.318   5.9212  2224.33   55.815  2224.33   55.815  ?   ?   471.318   5.9212  ?   ?       ?      ? 
1 1 1   -6    7    7 o  484.733   5.9573  2352.43   57.754  2352.43   57.754  ?   ?   484.733   5.9573  ?   ?       ?      ? 
1 1 1   -6    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    7   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    7   14 o  512.612   5.6221  2547.77   36.817  2971.61  104.036  2315.63   56.982  544.296   9.5570  480.928   5.9242 63.36792 11.24419 
1 1 1   -6    7   15 o  123.378   1.4216  152.651   2.4656  145.232   5.1640  159.430   4.7186  120.500   2.1427  126.256   1.8687 -5.756119 2.843105 
1 1 1   -6    7   16 o  256.457   2.3782  653.259   8.5381  718.322   19.077  600.548   15.455  267.921   3.5602  244.993   3.1542 22.92790 4.756490 
1 1 1   -6    7   17 o  165.664   1.7907  264.620   4.0184  338.669   10.291  217.184   6.5925  183.982   2.7968  147.347   2.2371 36.63455 3.581420 
1 1 1   -6    7   18 o   74.045   1.7799   0.0000   0.0000  ?   ?    54.841   2.6358  ?   ?    74.045   1.7799      ?      ? 
1 1 1   -6    7   19 o  197.819   1.9992  391.605   5.5694  390.454   10.568  392.887   11.775  197.521   2.6751  198.117   2.9717 -0.5960388 3.998402 
1 1 1   -6    7   20 o   93.151   1.1875   86.802   1.5644   86.612   3.1212   86.993   3.1365   93.049   1.6772   93.253   1.6817 -0.2043152 2.375079 
1 1 1   -6    7   21 o   80.584   1.1725   64.884   1.3264   77.614   2.8017   53.437   2.5190   88.083   1.5904   73.085   1.7234 14.99753 2.345031 
1 1 1   -6    7   22 o  103.960   1.8621  107.896   2.7279  114.220   5.8214  102.319   5.1333  106.815   2.7250  101.105   2.5386 5.710381 3.724276 
1 1 1   -6    7   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    7   24 o  165.187   2.5906   0.0000   0.0000  ?   ?   273.208   8.5586  ?   ?   165.187   2.5906      ?      ? 
1 1 1   -6    7   25 f  113.922   1.4183  129.847   2.2830  121.602   4.4698  138.455   4.6664  110.226   2.0275  117.619   1.9837 -7.392593 2.836535 
1 1 1   -6    7   26 o  188.262   2.0383  355.418   5.4172  385.413   10.985  326.237   10.687  196.114   2.8008  180.409   2.9620 15.70494 4.076507 
1 1 1   -6    7   27 f   37.551   2.0273   13.345   1.0145   10.131   1.6097   18.822   2.7433   31.794   2.5315   43.308   3.1672 -11.51386 4.054583 
1 1 1   -6    7   28 o   43.901   1.2358   19.286   0.7614   19.532   1.6466   19.074   1.4162   44.157   1.8645   43.645   1.6224 0.5113678 2.471523 
1 1 1   -6    7   29 o  102.843   1.2817  105.572   1.8573  115.814   3.9782   96.602   3.4836  107.498   1.8504   98.187   1.7740 9.311691 2.563378 
1 1 1   -6    7   30 o   66.016   1.2927   43.587   1.2030   41.432   2.2702   46.015   2.5590   64.290   1.7656   67.742   1.8888 -3.451073 2.585494 
1 1 1   -6    7   31 f   55.871   1.1985   31.337   0.9422   31.961   1.7940   30.646   1.9845   56.467   1.5886   55.275   1.7951 1.191803 2.397083 
1 1 1   -6    7   32 o   53.578   1.3437   28.321   1.0022   35.448   2.3163   22.886   1.7664   59.410   1.9494   47.747   1.8498 11.66287 2.687344 
1 1 1   -6    7   33 o   48.004   1.3254   22.624   0.8809   17.280   1.5299   29.878   2.0767   41.476   1.8442   54.531   1.9041 -13.05455 2.650834 
1 1 1   -6    7   34 o   80.294   1.4357   64.433   1.6159   59.022   2.9399   71.037   3.5881   76.605   1.9189   83.984   2.1362 -7.378326 2.871472 
1 1 1   -6    7   35 o   30.847   1.7954   9.5636   0.7766   7.8827   1.4285   11.566   1.7019   27.896   2.5603   33.798   2.5177 -5.901804 3.590860 
1 1 1   -6    7   36 o   64.260   1.3244   41.730   1.1999   44.080   2.3531   39.285   2.4484   66.136   1.7790   62.383   1.9624 3.753132 2.648745 
1 1 1   -6    7   37 o   40.512   1.5259   16.581   0.8717   15.326   1.6466   17.993   1.8524   38.898   2.1165   42.125   2.1987 -3.226921 3.051896 
1 1 1   -6    7   38 o   42.988   1.5033   19.079   0.8829   16.401   1.9599   21.274   1.6067   40.092   2.4443   45.884   1.7508 -5.791969 3.006633 
1 1 1   -6    7   39 f   38.742   1.5737   15.230   0.8518   14.352   1.5391   16.318   1.9077   37.559   2.0489   39.926   2.3891 -2.367157 3.147322 
1 1 1   -6    7   40 o   10.298   2.8279  -0.2812   0.7402   2.1012   1.4991  -2.6051   1.4623   13.915   4.6160   6.6797   3.2682 7.235776 5.655814 
1 1 1   -6    7   41 o   38.574   2.0736   15.684   1.1115   16.543   2.0552   14.672   2.4207   39.936   2.5731   37.213   3.2525 2.723160 4.147260 
1 1 1   -6    7   42 o   26.323   2.4537   7.5000   0.9084   6.7891   1.8401   8.1930   1.7940   24.964   3.6856   27.683   3.2403 -2.718975 4.907465 
1 1 1   -6    7   43 o   11.964   3.4472   1.1127   0.8897   0.8110   1.5237   1.5360   2.1381   10.837   4.4285   13.091   5.2842 -2.254129 6.894465 
1 1 1   -6    7   44 o   12.088   3.8433   0.5905   1.0389   0.1720   1.4377   1.6804   3.7448   9.4439   4.1004   14.733   6.5016 -5.288598 7.686640 
1 1 1   -6    8    1 o  147.907   1.5049  218.804   3.1470  211.375   6.2331  226.379   6.3560  145.371   2.1438  150.443   2.1124 -5.071350 3.009718 
1 1 1   -6    8    2 o  493.260   8.6279  2441.56   85.116  2441.56   85.116  ?   ?   493.260   8.6279  ?   ?       ?      ? 
1 1 1   -6    8    3 o  177.469   2.1701  311.648   5.0139  329.850   13.323  300.666   8.0394  181.563   3.6690  173.376   2.3185 8.186615 4.340196 
1 1 1   -6    8    4 o  208.212   2.3733  418.722   5.8946  479.772   18.432  390.018   8.6661  218.956   4.2091  197.469   2.1943 21.48727 4.746696 
1 1 1   -6    8    5 o  137.654   1.4485  181.035   2.6902  141.459   4.3653  244.589   7.0103  118.929   1.8353  156.379   2.2415 -37.44953 2.896942 
1 1 1   -6    8    6 o  120.167   1.4488  147.176   2.3435  161.295   4.1134  128.480   5.4467  126.996   1.6195  113.338   2.4028 13.65848 2.897655 
1 1 1   -6    8    7 o  363.323   3.5687  1332.97   16.765  1371.05   27.236  1272.00   43.604  370.200   3.6786  356.445   6.1165 13.75443 7.137476 
1 1 1   -6    8    8 o  101.747   1.1682  103.624   1.6780  106.660   3.2840  100.451   3.4314  103.272   1.5900  100.221   1.7119 3.051292 2.336370 
1 1 1   -6    8    9 o  560.191   5.8497  3157.00   44.257  3067.82  106.199  3220.71   75.878  553.204   9.5985  567.177   6.6891 -13.97278 11.69941 
1 1 1   -6    8   10 o  249.210   2.3964  616.292   8.3777  695.110   18.573  551.528   15.262  263.606   3.5229  234.813   3.2497 28.79257 4.792899 
1 1 1   -6    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    8   12 o  416.371   3.6912  1732.44   21.667  1789.84   45.837  1680.99   41.091  422.889   5.4195  409.853   5.0129 13.03662 7.382448 
1 1 1   -6    8   13 o  307.641   3.9621  945.445   17.207  877.959   32.926  1019.32   36.044  296.167   5.5586  319.116   5.6474 -22.94931 7.924139 
1 1 1   -6    8   14 o  270.912   3.5022   0.0000   0.0000  ?   ?   734.253   18.976  ?   ?   270.912   3.5022      ?      ? 
1 1 1   -6    8   15 o  253.214   2.3147  640.876   8.2693  626.273   15.799  656.913   17.351  250.195   3.1574  256.233   3.3857 -6.038193 4.629487 
1 1 1   -6    8   16 o  148.579   1.5645  220.633   3.2840  213.455   6.3529  228.314   6.7983  146.081   2.1744  151.078   2.2499 -4.997559 3.128965 
1 1 1   -6    8   17 o  142.811   1.6250  203.984   3.2660  174.674   6.2884  235.656   6.7953  132.138   2.3795  153.484   2.2137 -21.34657 3.249962 
1 1 1   -6    8   18 o  250.837   2.3518  630.140   8.3328  619.078   17.031  640.736   16.315  248.673   3.4244  253.002   3.2244 -4.328415 4.703515 
1 1 1   -6    8   19 o  275.891   2.5294  760.083   9.8431  835.559   20.810  692.339   18.678  288.847   3.6022  262.935   3.5518 25.91241 5.058757 
1 1 1   -6    8   20 o  166.842   1.7765  277.925   4.1712  290.064   8.9579  267.347   7.8059  170.236   2.6310  163.447   2.3879 6.789337 3.553090 
1 1 1   -6    8   21 o  211.585   2.0795  448.007   6.2188  461.064   12.773  435.618   12.119  214.585   2.9763  208.586   2.9050 5.998947 4.159040 
1 1 1   -6    8   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    8   23 o  122.318   1.5387  149.785   2.6601  153.213   5.2654  146.286   5.3760  123.735   2.1277  120.901   2.2233 2.833611 3.077365 
1 1 1   -6    8   24 o  126.746   1.4476  160.607   2.5916  173.172   5.3576  148.835   5.0196  131.543   2.0364  121.949   2.0581 9.593903 2.895298 
1 1 1   -6    8   25 o   63.424   1.3081   40.333   1.1614   32.302   2.2272   49.084   2.4269   56.811   1.9602   70.037   1.7326 -13.22622 2.616112 
1 1 1   -6    8   26 o   80.788   1.8956   65.332   3.0628   65.332   3.0628  ?   ?    80.788   1.8956  ?   ?       ?      ? 
1 1 1   -6    8   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    8   28 o  141.805   1.6288  201.218   3.2579  224.139   6.8291  180.308   6.2300  149.514   2.2837  134.095   2.3230 15.41971 3.257571 
1 1 1   -6    8   29 o   82.209   1.2447   67.893   1.4411   71.697   2.8017   63.864   2.9676   84.596   1.6559   79.822   1.8589 4.774292 2.489458 
1 1 1   -6    8   30 o  179.964   2.8405   0.0000   0.0000  ?   ?   325.960   10.224  ?   ?   179.964   2.8405      ?      ? 
1 1 1   -6    8   31 o   80.552   1.2999   64.566   1.4679   72.619   3.2655   57.990   2.6665   85.065   1.9194   76.038   1.7534 9.027092 2.599722 
1 1 1   -6    8   32 o   39.603   1.5700   15.458   0.8548   10.623   1.4930   21.934   1.9999   32.495   2.2973   46.712   2.1407 -14.21663 3.140026 
1 1 1   -6    8   33 o   60.681   1.3264   37.088   1.1326   42.031   2.2979   32.284   2.2333   64.693   1.7760   56.670   1.9705 8.023483 2.652710 
1 1 1   -6    8   34 o  111.848   1.4380  126.115   2.2691  131.359   4.4390  120.631   4.6418  114.263   1.9425  109.434   2.1208 4.828880 2.875944 
1 1 1   -6    8   35 o   64.533   1.3238   41.962   1.2073   43.764   2.4146   40.160   2.4146   65.929   1.8312   63.137   1.9122 2.791939 2.647590 
1 1 1   -6    8   36 o   76.373   1.3973   58.904   1.5086   58.555   2.9645   59.265   3.0720   76.155   1.9464   76.592   2.0054 -0.4375076 2.794639 
1 1 1   -6    8   37 o   66.107   1.2996   44.132   1.2147   44.492   2.4668   43.782   2.3931   66.365   1.8585   65.849   1.8171 0.5167694 2.599219 
1 1 1   -6    8   38 o   38.686   1.5310   15.222   0.8355   15.554   1.6189   14.868   1.7265   39.149   2.0677   38.223   2.2584 0.9257545 3.061993 
1 1 1   -6    8   39 o   15.610   3.5151   2.5656   0.8540   1.6558   1.4316   3.9107   2.1166   12.821   4.4994   18.398   5.4017 -5.577111 7.030123 
1 1 1   -6    8   40 o   63.129   1.5307   40.725   1.3644   41.386   2.8324   40.111   2.6327   63.582   2.2273   62.676   2.1003 0.9064255 3.061386 
1 1 1   -6    8   41 o   64.584   1.4256   42.885   1.2884   45.545   2.4392   39.905   2.7310   66.851   1.8243   62.317   2.1912 4.534332 2.851249 
1 1 1   -6    8   42 o   26.168   2.7189   7.7954   0.9306   9.7567   1.7848   5.6586   1.9446   30.355   2.9399   21.981   4.5746 8.374519 5.437836 
1 1 1   -6    8   43 o   54.070   1.7253   30.521   1.3160   27.399   2.5590   33.826   2.7095   51.167   2.5006   56.974   2.3779 -5.806385 3.450679 
1 1 1   -6    8   44 o   34.319   3.8334   14.681   1.7881   14.411   3.2686   15.007   3.9475   34.891   4.6840   33.747   6.0697 1.144260 7.666891 
1 1 1   -6    9    1 o  524.906   9.1047  2764.99   95.582  2764.99   95.582  ?   ?   524.906   9.1047  ?   ?       ?      ? 
1 1 1   -6    9    2 o  606.393   7.2209  3692.84   61.919  3627.51  122.788  3759.30  124.907  600.982   10.216  611.804   10.208 -10.82153 14.44174 
1 1 1   -6    9    3 o  288.726   3.1691  841.522   12.743  751.967   27.123  920.883   24.035  274.086   4.9478  303.366   3.9614 -29.27930 6.338298 
1 1 1   -6    9    4 o  234.615   2.4702  540.042   6.9580  583.624   21.181  518.722   10.362  241.497   4.3854  227.733   2.2750 13.76387 4.940424 
1 1 1   -6    9    5 o  276.434   2.4934  764.321   9.7454  741.712   19.209  787.602   19.781  272.286   3.5274  280.583   3.5249 -8.296783 4.986736 
1 1 1   -6    9    6 o  688.625   11.197  4760.67  154.214  4760.67  154.214  ?   ?   688.625   11.197  ?   ?       ?      ? 
1 1 1   -6    9    7 o  298.859   3.2348  885.945   13.016  851.751   21.790  936.674   32.327  291.789   3.7338  305.928   5.2834 -14.13919 6.469561 
1 1 1   -6    9    8 o  383.977   4.6335  1475.23   35.583  1475.23   35.583  ?   ?   383.977   4.6335  ?   ?       ?      ? 
1 1 1   -6    9    9 o  597.869   7.4763  3582.53   63.138  3671.13  130.806  3499.87  122.050  604.969   10.811  590.768   10.330 14.20111 14.95264 
1 1 1   -6    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    9   13 o  223.693   2.1563  500.249   6.8049  507.442   14.242  493.667   13.031  225.229   3.1616  222.156   2.9329 3.073120 4.312540 
1 1 1   -6    9   14 o  422.297   3.6205  1785.20   21.622  1789.56   43.137  1780.83   43.352  422.815   5.1012  421.780   5.1392 1.034760 7.241068 
1 1 1   -6    9   15 o  172.073   1.7790  292.539   4.2737  339.238   9.7444  256.057   7.6124  184.151   2.6458  159.995   2.3790 24.15631 3.558018 
1 1 1   -6    9   16 o  304.258   3.9327  926.607   23.931  926.607   23.931  ?   ?   304.258   3.9327  ?   ?       ?      ? 
1 1 1   -6    9   17 o   18.507   2.1537   3.6851   0.5174   5.2193   1.0138   2.0859   1.0568   22.842   2.2191   14.173   3.6918 8.668637 4.307429 
1 1 1   -6    9   18 o  172.766   1.8551  298.876   4.5281  282.569   9.0347  315.261   9.0778  168.035   2.6883  177.496   2.5572 -9.460846 3.710300 
1 1 1   -6    9   19 o   52.901   1.0475   27.908   0.7813   26.008   1.4746   30.050   1.6620   50.991   1.4459   54.811   1.5161 -3.819424 2.095018 
1 1 1   -6    9   20 f  201.046   2.9414   0.0000   0.0000  ?   ?   404.662   11.827  ?   ?   201.046   2.9414      ?      ? 
1 1 1   -6    9   21 o   75.455   1.2205   54.822   1.2580   75.034   3.1488   41.374   2.0951   86.600   1.8180   64.310   1.6289 22.29089 2.441006 
1 1 1   -6    9   22 o  175.421   2.5444  306.209   6.2614  337.843   13.845  280.092   11.431  183.621   3.7701  167.222   3.4179 16.39908 5.088797 
1 1 1   -6    9   23 o   73.168   1.2345   53.411   1.2634   66.515   2.7156   42.013   2.3624   81.538   1.6653   64.799   1.8228 16.73859 2.468982 
1 1 1   -6    9   24 o   84.654   1.2397   69.100   1.4295   90.581   3.6127   55.035   2.3654   95.141   1.8986   74.167   1.5947 20.97374 2.479429 
1 1 1   -6    9   25 o  203.466   2.1212  413.741   6.0786  435.723   13.010  394.463   11.409  208.509   3.1198  198.424   2.8750 10.08455 4.242465 
1 1 1   -6    9   26 o  172.905   1.8322  299.436   4.4787  292.122   8.7798  307.052   9.1423  170.753   2.5709  175.057   2.6112 -4.303818 3.664426 
1 1 1   -6    9   27 o  132.494   2.2591  175.199   4.2084  157.366   7.7691  196.276   9.1822  125.199   3.1027  139.789   3.2843 -14.59087 4.518120 
1 1 1   -6    9   28 o  114.504   1.4108  131.443   2.2804  133.116   4.4267  129.666   4.7032  115.264   1.9203  113.743   2.0675 1.520920 2.821677 
1 1 1   -6    9   29 o   42.725   1.4844   18.567   0.8792   22.346   1.7326   14.675   1.7848   47.216   1.8348   38.235   2.3340 8.980602 2.968851 
1 1 1   -6    9   30 o   38.872   1.4607   14.319   0.7532   11.151   1.1889   19.796   2.0552   33.350   1.7824   44.394   2.3147 -11.04412 2.921461 
1 1 1   -6    9   31 o   72.750   1.3843   51.861   1.3851   63.188   3.3669   43.945   2.3531   79.313   2.1226   66.187   1.7777 13.12598 2.768635 
1 1 1   -6    9   32 f   60.202   1.2956   36.288   1.0991   41.214   2.3194   31.850   2.0890   64.078   1.8098   56.326   1.8544 7.752590 2.591138 
1 1 1   -6    9   33 o   79.185   1.3145   62.992   1.4699   62.613   2.8477   63.397   3.0382   78.950   1.8035   79.420   1.9127 -0.4700012 2.628918 
1 1 1   -6    9   34 o   58.206   1.2691   34.060   1.0432   31.402   2.0429   36.833   2.1320   55.880   1.8279   60.532   1.7610 -4.652081 2.538211 
1 1 1   -6    9   35 o   28.081   1.9392   8.0537   0.7641   9.0593   1.5114   7.0257   1.5452   29.897   2.5278   26.266   2.9415 3.630808 3.878395 
1 1 1   -6    9   36 o  108.336   1.4683  118.697   2.2492  121.869   4.5496  115.596   4.4483  109.770   2.0724  106.902   2.0805 2.867195 2.936530 
1 1 1   -6    9   37 o   65.520   1.5929   43.727   1.4637   36.268   2.8570   51.563   3.0013   59.709   2.3924   71.332   2.1038 -11.62353 3.185838 
1 1 1   -6    9   38 o   79.012   1.5549   63.019   1.7214   57.376   3.1242   69.943   3.8339   75.174   2.0780   82.850   2.3137 -7.676178 3.109889 
1 1 1   -6    9   39 o   70.874   1.6083   51.333   1.6002   51.124   2.9891   51.573   3.4437   70.827   2.1101   70.922   2.4278 -0.9477997E-01 3.216662 
1 1 1   -6    9   40 o   13.597   3.3265   1.7801   0.8259   0.6513   1.5913   2.9983   1.7172   10.970   4.5113   16.224   4.8899 -5.254737 6.653037 
1 1 1   -6    9   41 o   22.337   3.2549   6.0009   1.0071   3.4345   2.1811   8.2022   1.8708   16.943   5.5678   27.731   3.3732 -10.78839 6.509881 
1 1 1   -6    9   42 o   38.893   2.1704   16.272   1.1735   19.467   2.3439   13.068   2.3501   43.009   2.7249   34.776   3.3789 8.232990 4.340731 
1 1 1   -6    9   43 o   26.099   2.2666   7.2325   0.8237   5.6709   1.4623   9.2467   1.8862   22.935   3.1878   29.263   3.2228 -6.328056 4.533102 
1 1 1   -6    9   44 o   24.966   3.5143   7.5634   1.1653   6.6847   2.0029   8.7859   2.7863   23.750   4.3812   26.182   5.4961 -2.432022 7.028615 
1 1 1   -6   10    1 o  491.077   5.8716  2414.21   40.680  2329.73   77.516  2507.51   85.607  482.090   8.0396  500.065   8.5596 -17.97540 11.74315 
1 1 1   -6   10    2 o  435.959   5.2569  1904.87   32.394  1880.08   65.685  1929.00   63.916  433.142   7.5824  438.776   7.2834 -5.634247 10.51389 
1 1 1   -6   10    3 o  250.920   2.9387  617.046   8.3609  664.682   27.510  596.247   12.012  257.685   5.3379  244.156   2.4598 13.52914 5.877369 
1 1 1   -6   10    4 o  321.720   3.5975  1031.78   15.428  1056.90   38.762  1015.17   25.630  324.908   5.9652  318.532   4.0231 6.375122 7.195020 
1 1 1   -6   10    5 o  244.159   2.2725  594.163   7.8002  562.959   14.469  630.660   16.924  237.233   3.0496  251.085   3.3701 -13.85181 4.545035 
1 1 1   -6   10    6 o  493.836   4.8061  2440.36   47.469  2440.36   47.469  ?   ?   493.836   4.8061  ?   ?       ?      ? 
1 1 1   -6   10    7 o  128.640   1.5331  166.288   2.7706  185.490   5.4804  146.654   5.6033  136.187   2.0121  121.092   2.3137 15.09534 3.066199 
1 1 1   -6   10    8 o  428.866   4.1456  1840.09   35.558  1840.09   35.558  ?   ?   428.866   4.1456  ?   ?       ?      ? 
1 1 1   -6   10    9 o  321.426   2.9103  1027.11   13.143  932.247   24.167  1140.21   28.812  305.263   3.9585  337.588   4.2674 -32.32486 5.820634 
1 1 1   -6   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   10   11 o  296.762   2.6822  880.922   11.239  884.443   23.264  877.630   21.744  297.332   3.9122  296.192   3.6705 1.139862 5.364499 
1 1 1   -6   10   12 o  217.589   2.9486  473.994   9.0432  467.122   18.884  480.310   17.354  216.069   4.3698  219.109   3.9601 -3.039886 5.897222 
1 1 1   -6   10   13 o  179.427   1.7540  321.257   4.4313  308.548   8.3159  335.754   9.4863  175.639   2.3673  183.215   2.5889 -7.576279 3.508051 
1 1 1   -6   10   14 o  162.404   1.6536  259.643   3.7003  233.374   6.3652  296.119   8.8381  152.751   2.0835  172.056   2.5684 -19.30505 3.307211 
1 1 1   -6   10   15 o  243.627   2.4017  591.057   8.2390  663.115   17.735  528.534   15.388  257.426   3.4446  229.827   3.3477 27.59830 4.803344 
1 1 1   -6   10   16 o  126.770   1.4913  157.655   2.6249  193.560   6.1594  130.990   4.5742  139.104   2.2139  114.436   1.9986 24.66776 2.982601 
1 1 1   -6   10   17 o  107.084   2.1530  114.715   4.6111  114.715   4.6111  ?   ?   107.084   2.1530  ?   ?       ?      ? 
1 1 1   -6   10   18 o  318.149   2.8439  1013.13   12.786  961.799   24.856  1067.50   26.330  309.859   4.0108  326.439   4.0329 -16.58023 5.687787 
1 1 1   -6   10   19 o  122.084   1.3795  149.156   2.3807  145.766   4.7954  152.497   4.7278  120.705   1.9864  123.462   1.9147 -2.757416 2.758952 
1 1 1   -6   10   20 o  240.693   2.2776  580.343   7.7424  573.865   15.898  586.494   15.093  239.372   3.3207  242.014   3.1182 -2.641373 4.555198 
1 1 1   -6   10   21 o  185.616   2.8036  344.942   10.408  344.942   10.408  ?   ?   185.616   2.8036  ?   ?       ?      ? 
1 1 1   -6   10   22 o  154.767   1.8532  239.583   4.0527  254.601   8.3343  225.368   7.8889  159.485   2.6129  150.049   2.6288 9.435959 3.706425 
1 1 1   -6   10   23 o  181.503   1.8713  327.886   4.7486  308.217   8.5893  352.204   10.620  175.468   2.4475  187.539   2.8314 -12.07027 3.742621 
1 1 1   -6   10   24 o  193.361   1.9757  374.706   5.3958  398.966   10.853  350.721   10.730  199.597   2.7188  187.125   2.8672 12.47221 3.951310 
1 1 1   -6   10   25 o  145.885   1.6545  211.737   3.3916  191.161   6.2392  236.243   7.4312  138.176   2.2577  153.594   2.4191 -15.41743 3.308969 
1 1 1   -6   10   26 o  140.558   1.6170  197.856   3.2137  202.930   6.4973  192.891   6.3590  142.341   2.2823  138.775   2.2911 3.566422 3.233907 
1 1 1   -6   10   27 o   54.847   1.2662   29.370   0.9494   35.414   2.3470   25.264   1.5944   59.458   1.9737   50.235   1.5869 9.223007 2.532496 
1 1 1   -6   10   28 o   19.231   2.3362   3.7764   0.6219   3.5666   1.2227   3.9936   1.2657   18.533   3.4276   19.929   3.1754 -1.395733 4.672435 
1 1 1   -6   10   29 o   74.484   1.8601   55.615   2.7709   55.615   2.7709  ?   ?    74.484   1.8601  ?   ?       ?      ? 
1 1 1   -6   10   30 o  116.738   1.4663  136.773   2.4205  138.925   4.8845  134.658   4.7985  117.647   2.0759  115.828   2.0714 1.819893 2.932568 
1 1 1   -6   10   31 o   48.867   1.3706   24.054   0.8861   24.367   1.4715   23.581   2.2272   49.306   1.4922   48.427   2.2995 0.8789787 2.741266 
1 1 1   -6   10   32 o   99.334   1.4625   98.867   2.0290   96.015   3.6864  102.359   4.5128   97.787   1.8849  100.881   2.2367 -3.094513 2.924998 
1 1 1   -6   10   33 o   18.060   2.7185   3.5370   0.7092   5.4098   1.3855   1.5729   1.4531   23.111   2.9974   13.009   4.5361 10.10248 5.436962 
1 1 1   -6   10   34 o   67.988   1.2991   46.508   1.2465   46.762   2.4084   46.237   2.5835   68.195   1.7659   67.780   1.9058 0.4147644 2.598161 
1 1 1   -6   10   35 o   77.834   1.3276   60.830   1.4565   66.822   3.1089   55.548   2.7402   81.417   1.9092   74.251   1.8452 7.165833 2.655190 
1 1 1   -6   10   36 o   14.848   3.3079   2.2809   0.7917   2.8262   1.2964   1.4254   2.0337   16.145   4.0245   13.550   5.2510 2.594269 6.615833 
1 1 1   -6   10   37 o   21.816   2.7520   5.2485   0.7787   6.1409   1.3670   4.0673   1.8094   24.486   2.7915   19.147   4.7435 5.339500 5.503911 
1 1 1   -6   10   38 o   35.845   1.9795   13.215   1.0002   13.203   2.0951   13.225   1.9139   35.784   2.9275   35.906   2.6651 -0.1220856 3.958901 
1 1 1   -6   10   39 o   17.863   3.2451   3.6568   0.8617   4.8353   1.6159   2.3101   1.8463   20.984   3.9941   14.741   5.1157 6.243052 6.490252 
1 1 1   -6   10   40 o   52.038   1.5348   27.683   1.1146   27.660   2.0398   27.709   2.4576   52.122   1.9568   51.955   2.3651 0.1669846 3.069669 
1 1 1   -6   10   41 o   44.114   1.6113   19.893   0.9932   22.039   2.2395   18.183   1.7848   46.145   2.4266   42.083   2.1206 4.061741 3.222605 
1 1 1   -6   10   42 o   30.026   2.3095   9.9264   0.9401   12.506   1.8309   7.2038   1.9323   34.498   2.6536   25.554   3.7808 8.944012 4.619075 
1 1 1   -6   10   43 o   30.810   2.4168   10.622   0.9914   8.4818   2.2303   12.334   1.7848   27.400   4.0698   34.220   2.6079 -6.819948 4.833640 
1 1 1   -6   10   44 o   13.727   4.0301   1.3485   1.3984   3.5389   2.7279  -0.9554   2.8692   16.269   6.1405   11.186   5.2213 5.083457 8.060237 
1 1 1   -6   11    1 o  443.266   5.4886  1969.13   34.378  1952.45   70.207  1985.13   67.363  441.404   7.9527  445.127   7.5667 -3.722412 10.97729 
1 1 1   -6   11    2 o  233.385   2.7015  544.150   7.3162  547.169   22.840  542.727   10.764  233.826   4.8840  232.945   2.3105 0.8809052 5.402983 
1 1 1   -6   11    3 o  481.778   5.7690  2312.33   39.062  2553.18   85.417  2109.37   71.980  504.721   8.4618  458.835   7.8438 45.88635 11.53806 
1 1 1   -6   11    4 o  320.844   3.4194  1017.69   12.903  1066.32   40.056  994.587   19.034  326.361   6.1367  315.328   3.0181 11.03345 6.838761 
1 1 1   -6   11    5 o  339.477   3.8140  1160.76   17.173  1189.85   28.726  1117.51   42.701  344.858   4.1649  334.097   6.3905 10.76080 7.627911 
1 1 1   -6   11    6 o  487.383   5.9242  2377.69   57.747  2377.69   57.747  ?   ?   487.383   5.9242  ?   ?       ?      ? 
1 1 1   -6   11    7 o  191.865   2.0697  371.762   5.2616  385.874   8.8289  350.948   13.022  196.424   2.2474  187.306   3.4762 9.117340 4.139409 
1 1 1   -6   11    8 o  218.138   2.4041  474.856   6.7085  471.604   10.651  480.390   18.125  217.147   2.4524  219.128   4.1357 -1.981171 4.808108 
1 1 1   -6   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   11   13 o  121.305   1.3345  146.864   2.2829  164.416   4.7892  130.876   4.3622  128.216   1.8676  114.393   1.9067 13.82319 2.668994 
1 1 1   -6   11   14 o  448.587   3.8546  2013.56   24.423  2073.61   50.700  1957.74   47.121  455.020   5.5712  442.154   5.3286 12.86639 7.709256 
1 1 1   -6   11   15 o  289.845   2.6379  829.785   10.616  943.186   24.696  744.287   18.619  306.967   4.0226  272.722   3.4136 34.24438 5.275765 
1 1 1   -6   11   16 o  392.742   3.4562  1545.53   19.188  1513.57   38.710  1576.94   38.047  388.702   4.9794  396.782   4.7944 -8.079529 6.912380 
1 1 1   -6   11   17 o  152.264   1.6316  231.589   3.5067  221.645   6.7000  242.510   7.3574  148.842   2.2507  155.686   2.3629 -6.844437 3.263292 
1 1 1   -6   11   18 o  142.224   1.6026  196.637   3.1314  160.091   5.2900  249.652   7.6739  126.496   2.0910  157.951   2.4292 -31.45538 3.205165 
1 1 1   -6   11   19 o   90.697   1.1156   82.277   1.4280   82.041   2.7525   82.532   2.9676   90.563   1.5197   90.832   1.6335 -0.2688217 2.231105 
1 1 1   -6   11   20 o  187.732   1.8612  352.200   4.9340  374.670   10.303  331.552   9.4679  193.466   2.6629  181.997   2.6011 11.46832 3.722450 
1 1 1   -6   11   21 o  184.914   3.0015  342.029   7.7600  352.183   17.157  333.643   14.168  187.374   4.5783  182.455   3.8826 4.918930 6.002971 
1 1 1   -6   11   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   11   23 o  238.602   2.2085  570.487   7.4491  558.630   15.025  582.144   14.773  236.135   3.1815  241.069   3.0641 -4.934479 4.417073 
1 1 1   -6   11   24 f  105.020   1.2697  110.432   1.8808  122.256   3.8400   99.081   3.6864  110.536   1.7370   99.505   1.8524 11.03086 2.539375 
1 1 1   -6   11   25 o  208.351   2.0736  434.955   6.1087  424.406   12.030  445.839   12.411  205.786   2.9229  210.916   2.9421 -5.129303 4.147247 
1 1 1   -6   11   26 o   39.559   1.8227   15.417   1.0017   13.200   1.7510   18.380   2.3409   36.298   2.4120   42.820   2.7334 -6.521648 3.645455 
1 1 1   -6   11   27 o  101.788   1.3875  103.715   1.9959   99.136   3.8799  108.564   4.1103   99.478   1.9501  104.099   1.9742 -4.620506 2.775014 
1 1 1   -6   11   28 o   49.782   1.2124   24.593   0.8437   27.562   1.9046   22.232   1.5145   52.449   1.8157   47.115   1.6072 5.333645 2.424864 
1 1 1   -6   11   29 o  164.954   1.7166  271.668   3.9828  244.049   7.3697  304.146   8.6661  155.903   2.3636  174.005   2.4902 -18.10153 3.433286 
1 1 1   -6   11   30 o   51.006   1.2351   26.397   0.8679   23.519   1.9139   28.785   1.5882   48.412   1.9766   53.599   1.4816 -5.186569 2.470250 
1 1 1   -6   11   31 o   34.105   1.3761   11.620   0.6593   9.7259   1.2288   13.812   1.4223   31.121   1.9742   37.090   1.9174 -5.969482 2.752103 
1 1 1   -6   11   32 o   22.352   2.0478   5.0578   0.6418   5.2132   1.2073   4.8814   1.3701   22.737   2.6549   21.966   3.1186 0.7702560 4.095690 
1 1 1   -6   11   33 o   14.219   3.0236   1.9246   0.6623   3.3423   1.6312   0.9554   1.1151   17.682   4.5778   10.755   3.9511 6.927398 6.047142 
1 1 1   -6   11   34 o   16.075   2.9060   2.7645   0.6689   3.2870   1.3425   2.2456   1.3332   17.551   3.9239   14.599   4.2874 2.951648 5.811904 
1 1 1   -6   11   35 o   71.172   1.3507   51.146   1.3569   53.861   2.6819   48.366   2.7464   73.110   1.8341   69.235   1.9834 3.874977 2.701440 
1 1 1   -6   11   36 o   53.534   1.5011   29.129   1.1303   26.213   2.2917   31.967   2.2303   50.838   2.2539   56.231   1.9831 -5.392147 3.002170 
1 1 1   -6   11   37 o   59.862   1.4719   36.313   1.2415   35.958   2.3593   36.707   2.6204   59.593   1.9795   60.132   2.1789 -0.5392876 2.943811 
1 1 1   -6   11   38 o   40.966   1.5599   17.094   0.9021   15.636   1.7725   18.604   1.8371   39.169   2.2627   42.764   2.1479 -3.595287 3.119821 
1 1 1   -6   11   39 o   51.162   1.3318   26.566   0.9611   29.632   1.9937   23.713   1.8555   54.025   1.8452   48.298   1.9209 5.727081 2.663531 
1 1 1   -6   11   40 o   54.099   1.6949   30.220   1.2836   24.773   2.5160   35.893   2.6204   48.990   2.5678   59.207   2.2129 -10.21759 3.389808 
1 1 1   -6   11   41 o   12.058   2.9407   1.2470   0.6831  -0.0707   1.3117   2.6788   1.4254   8.8619   3.8820   15.255   4.4182 -6.392626 5.881328 
1 1 1   -6   11   42 o   12.059   3.3623   0.9369   0.9343  -0.6789   2.1043   2.2272   1.6804   10.145   4.6293   13.972   4.8775 -3.826366 6.724588 
1 1 1   -6   11   43 o   17.902   3.0961   3.8041   0.7770   3.5144   1.4838   4.1226   1.6312   17.211   4.3148   18.593   4.4413 -1.381454 6.192132 
1 1 1   -6   11   44 o   25.901   3.6543   8.3772   1.3113   6.3928   2.4084   10.749   2.8785   22.060   5.4772   29.743   4.8389 -7.683472 7.308525 
1 1 1   -6   12    1 f  344.835   4.5771  1190.56   22.313  1192.48   45.352  1188.70   43.923  345.102   6.5708  344.568   6.3737 0.5337524 9.154199 
1 1 1   -6   12    2 o  445.083   5.5420  1983.92   34.872  2056.93   71.015  1913.49   68.518  453.126   7.8362  437.041   7.8388 16.08521 11.08390 
1 1 1   -6   12    3 o  329.908   3.6560  1095.13   16.212  1056.83   39.232  1122.10   27.630  324.920   6.0373  334.896   4.1251 -9.975494 7.311966 
1 1 1   -6   12    4 o  569.316   6.6934  3249.26   53.891  3239.27  107.735  3259.27  107.827  568.438   9.4764  570.193   9.4553 -1.755188 13.38675 
1 1 1   -6   12    5 o  134.658   1.3513  181.415   2.5719  176.499   5.1825  186.258   5.1057  132.846   1.9506  136.470   1.8706 -3.624100 2.702565 
1 1 1   -6   12    6 o  446.578   5.4537  1995.88   48.710  1995.88   48.710  ?   ?   446.578   5.4537  ?   ?       ?      ? 
1 1 1   -6   12    7 o  353.212   3.5586  1249.18   17.232  1253.72   30.173  1243.13   40.179  353.994   4.2618  352.429   5.7002 1.564941 7.117290 
1 1 1   -6   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   12   10 o  220.803   2.4937  493.422   7.6189  434.371   16.490  544.134   14.162  208.370   3.9570  233.236   3.0360 -24.86676 4.987497 
1 1 1   -6   12   11 o  115.434   1.4648  134.022   2.3228  138.919   4.1318  127.734   5.3053  117.858   1.7529  113.010   2.3473 4.848404 2.929565 
1 1 1   -6   12   12 o  462.159   3.9203  2119.82   25.309  2345.02   57.167  1940.90   45.416  483.963   5.9061  440.354   5.1568 43.60880 7.840587 
1 1 1   -6   12   13 f  100.471   1.2809  100.615   1.8123  107.597   3.8922   94.532   3.3915  103.721   1.8763   97.221   1.7442 6.500008 2.561792 
1 1 1   -6   12   14 o   95.872   1.2279   92.175   1.6493   88.698   3.5328   95.220   3.0935   94.170   1.8757   97.574   1.5852 -3.403389 2.455873 
1 1 1   -6   12   15 o  146.473   1.5275  214.532   3.1624  218.738   6.4758  210.518   6.1809  147.876   2.1896  145.071   2.1303 2.804153 3.054907 
1 1 1   -6   12   16 o  105.936   1.3486  112.223   2.0014  112.681   4.3530  111.833   3.7048  106.133   2.0507  105.738   1.7519 0.3952789 2.697147 
1 1 1   -6   12   17 o  176.751   1.8564  312.928   4.6239  306.287   9.6461  319.042   8.8811  174.941   2.7569  178.560   2.4869 -3.618607 3.712855 
1 1 1   -6   12   18 o  161.661   1.7115  261.116   3.8948  254.438   7.3236  268.702   8.3190  159.462   2.2964  163.859   2.5384 -4.397415 3.423008 
1 1 1   -6   12   19 o  215.661   3.2613   0.0000   0.0000  ?   ?   465.755   14.067  ?   ?   215.661   3.2613      ?      ? 
1 1 1   -6   12   20 f  113.962   2.0972   0.0000   0.0000  ?   ?   129.958   4.7800  ?   ?   113.962   2.0972      ?      ? 
1 1 1   -6   12   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   12   22 o  111.029   1.4385  122.047   2.2351  107.025   4.0212  140.845   5.0319  103.422   1.9441  118.635   2.1208 -15.21365 2.877000 
1 1 1   -6   12   23 o  188.143   1.9413  351.112   5.0942  320.443   9.0870  390.242   11.594  178.901   2.5397  197.385   2.9368 -18.48453 3.882638 
1 1 1   -6   12   24 o  247.768   3.3514  615.367   16.607  615.367   16.607  ?   ?   247.768   3.3514  ?   ?       ?      ? 
1 1 1   -6   12   25 o   68.270   1.6334   46.642   2.2303   46.642   2.2303  ?   ?    68.270   1.6334  ?   ?       ?      ? 
1 1 1   -6   12   26 o  157.477   3.5972   0.0000   0.0000  ?   ?   249.142   11.330  ?   ?   157.477   3.5972      ?      ? 
1 1 1   -6   12   27 o  192.838   2.7623  373.269   10.654  373.269   10.654  ?   ?   192.838   2.7623  ?   ?       ?      ? 
1 1 1   -6   12   28 o   91.606   1.8595   0.0000   0.0000  ?   ?    84.102   3.4068  ?   ?    91.606   1.8595      ?      ? 
1 1 1   -6   12   29 o   16.977   2.3071   3.1895   0.5474   5.2163   1.0752   1.0875   1.1151   22.791   2.3588   11.163   3.9657 11.62774 4.614199 
1 1 1   -6   12   30 o   95.227   1.2908   91.034   1.7360   87.905   3.5267   94.068   3.4191   93.604   1.8838   96.849   1.7652 -3.244728 2.581592 
1 1 1   -6   12   31 o   28.208   1.8280   7.9518   0.7125   8.5432   1.6620   7.5080   1.2472   29.096   2.8560   27.321   2.2826 1.774889 3.656091 
1 1 1   -6   12   32 o   35.632   1.4245   12.934   0.7028   14.696   1.3302   10.961   1.4899   38.263   1.7382   33.001   2.2574 5.261799 2.849048 
1 1 1   -6   12   33 o   66.078   1.2732   43.887   1.1875   44.166   2.2979   43.589   2.4576   66.308   1.7327   65.849   1.8661 0.4587021 2.546495 
1 1 1   -6   12   34 o   55.165   1.3536   30.675   1.0544   28.984   2.1197   32.348   2.0982   53.639   1.9759   56.692   1.8505 -3.052780 2.707127 
1 1 1   -6   12   35 o   57.345   1.3595   33.027   1.0926   31.393   1.9999   34.996   2.4084   55.820   1.7914   58.869   2.0456 -3.049850 2.719085 
1 1 1   -6   12   36 o   50.386   1.5435   26.389   1.0256   29.215   1.7603   22.444   2.4576   53.848   1.6345   46.924   2.6187 6.924419 3.086919 
1 1 1   -6   12   37 o   10.453   3.1469   0.1418   0.8163   0.5499   1.4285  -0.4024   1.9046   10.516   4.2911   10.390   4.6042 0.1267290 6.293809 
1 1 1   -6   12   38 o   33.058   1.9669   11.301   0.9116   11.950   1.7357   10.583   1.9200   34.142   2.5419   31.975   3.0024 2.166893 3.933857 
1 1 1   -6   12   39 f   32.054   2.2770   10.768   1.0297   10.835   2.1473   10.706   1.9784   32.092   3.3456   32.017   3.0896 0.7481766E-01 4.553967 
1 1 1   -6   12   40 o   24.218   2.7708   5.9753   0.8869   4.6264   1.3947   8.3313   2.4361   20.921   3.3332   27.514   4.4270 -6.592861 5.541501 
1 1 1   -6   12   41 o   24.405   2.7506   6.6389   0.9064   7.4957   1.7295   5.6955   1.9046   26.528   3.2598   22.282   4.4313 4.246260 5.501194 
1 1 1   -6   12   42 o   34.781   2.1906   12.892   1.0413   12.875   1.8186   12.915   2.4361   35.078   2.5922   34.485   3.5321 0.5934601 4.381297 
1 1 1   -6   12   43 o   17.311   3.6986   3.7851   0.9972   3.1887   2.1043   4.3223   1.8954   15.948   5.4686   18.675   4.9814 -2.727102 7.397257 
1 1 1   -6   13    1 o  452.271   5.5557  2044.13   35.400  1955.84   66.625  2144.23   75.531  441.905   7.5384  462.637   8.1631 -20.73138 11.11146 
1 1 1   -6   13    2 o  458.560   5.5556  2106.29   36.028  2095.59   71.891  2117.04   72.223  457.392   7.8588  459.728   7.8549 -2.335846 11.11127 
1 1 1   -6   13    3 o  467.273   5.4885  2187.06   36.267  2168.13   72.730  2205.88   72.339  465.251   7.8162  469.294   7.7073 -4.043365 10.97698 
1 1 1   -6   13    4 o  357.011   4.1012  1273.41   19.254  1286.18   49.475  1265.27   31.522  358.407   6.9020  355.614   4.4320 2.792633 8.202463 
1 1 1   -6   13    5 o  505.261   6.1318  2558.69   43.796  2630.90   87.297  2485.99   87.890  512.434   8.5179  498.088   8.8227 14.34622 12.26355 
1 1 1   -6   13    6 o  761.635   12.538  5825.12  190.986  5825.12  190.986  ?   ?   761.635   12.538  ?   ?       ?      ? 
1 1 1   -6   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   13    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   13    9 o  477.309   4.6507  2279.63   44.397  2279.63   44.397  ?   ?   477.309   4.6507  ?   ?       ?      ? 
1 1 1   -6   13   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   13   11 o  204.198   1.9882  415.734   5.7164  392.715   10.694  442.171   12.282  198.147   2.6984  210.249   2.9208 -12.10255 3.976476 
1 1 1   -6   13   12 o  598.593   6.1214  3511.90   47.499  3940.64  129.393  3263.23   75.049  626.426   10.328  570.760   6.5745 55.66614 12.24288 
1 1 1   -6   13   13 o  176.359   1.7409  311.211   4.3400  322.566   8.6876  299.876   8.6722  179.575   2.4189  173.142   2.5044 6.432770 3.481830 
1 1 1   -6   13   14 o  299.580   2.6515  898.155   11.225  895.282   21.919  901.171   23.006  299.094   3.6642  300.065   3.8335 -0.9708862 5.303035 
1 1 1   -6   13   15 o   87.006   1.1591   75.715   1.4261   75.872   2.8692   75.559   2.8355   87.096   1.6472   86.916   1.6311 0.1798706 2.318139 
1 1 1   -6   13   16 o  182.128   1.9167  330.725   4.9116  282.784   9.2498  385.004   10.472  168.104   2.7512  196.152   2.6695 -28.04788 3.833437 
1 1 1   -6   13   17 o  116.640   1.3627  135.434   2.2207  143.493   4.9643  128.910   4.0182  119.760   2.0726  113.519   1.7698 6.241142 2.725443 
1 1 1   -6   13   18 o  172.007   2.4923  296.091   8.5739  296.091   8.5739  ?   ?   172.007   2.4923  ?   ?       ?      ? 
1 1 1   -6   13   19 o   81.664   1.1996   66.592   1.3785   64.638   2.5835   68.828   2.9553   80.383   1.6070   82.944   1.7815 -2.561150 2.399197 
1 1 1   -6   13   20 o  223.993   3.0597   0.0000   0.0000  ?   ?   502.441   13.707  ?   ?   223.993   3.0597      ?      ? 
1 1 1   -6   13   21 o  165.635   2.0114  272.807   4.6687  298.954   10.371  251.400   8.4910  172.793   3.0010  158.476   2.6790 14.31754 4.022787 
1 1 1   -6   13   22 o  106.018   1.3825  112.438   2.0722  108.706   4.0735  116.303   4.2179  104.228   1.9541  107.808   1.9562 -3.580467 2.765006 
1 1 1   -6   13   23 o  217.066   3.1631   0.0000   0.0000  ?   ?   472.086   13.732  ?   ?   217.066   3.1631      ?      ? 
1 1 1   -6   13   24 o   56.478   1.3033   32.154   1.0299   37.438   2.0552   26.846   2.0644   61.167   1.6800   51.790   1.9930 9.377449 2.606627 
1 1 1   -6   13   25 o  153.542   1.7085  236.273   3.6990  239.078   7.1147  233.235   7.7046  154.503   2.3025  152.580   2.5248 1.923264 3.416979 
1 1 1   -6   13   26 o   11.014   4.3887   0.6236   1.4500   0.6236   1.4500  ?   ?    11.014   4.3887  ?   ?       ?      ? 
1 1 1   -6   13   27 o   62.760   1.1543   39.501   1.0202   44.630   2.0828   34.575   1.9999   66.764   1.5598   58.757   1.7018 8.006889 2.308531 
1 1 1   -6   13   28 o   95.173   1.2846   90.697   1.7230  102.847   3.5881   79.473   3.3147  101.305   1.7709   89.042   1.8613 12.26315 2.569187 
1 1 1   -6   13   29 o  179.787   2.0173  324.561   5.1138  307.455   9.6676  343.772   10.856  174.806   2.7652  184.769   2.9378 -9.963211 4.034532 
1 1 1   -6   13   30 o   36.059   1.4016   12.551   0.6806   10.362   1.1059   16.054   1.7695   32.144   1.7203   39.973   2.2133 -7.829414 2.803221 
1 1 1   -6   13   31 o   12.067   2.9966   1.3180   0.6348   1.3148   1.2995   1.3210   1.2411   12.117   4.2833   12.017   4.1920 0.9972858E-01 5.993290 
1 1 1   -6   13   32 o   42.189   1.5560   17.895   0.9274   16.942   1.7940   18.914   1.9200   41.030   2.1863   43.349   2.2146 -2.318825 3.111948 
1 1 1   -6   13   33 o   83.377   1.3555   70.026   1.5918   72.124   3.0597   67.750   3.3178   84.708   1.8060   82.046   2.0219 2.662338 2.711056 
1 1 1   -6   13   34 o   26.806   2.0881   7.1692   0.7778   5.8030   1.3609   8.9917   1.8155   23.899   2.8472   29.714   3.0551 -5.814722 4.176137 
1 1 1   -6   13   35 o   45.464   1.6849   20.822   1.0713   16.438   1.9753   26.017   2.3409   40.249   2.4538   50.678   2.3096 -10.42835 3.369756 
1 1 1   -6   13   36 o   21.322   2.6464   4.7868   0.7628   4.6909   1.3609   4.9091   1.7357   21.350   3.1871   21.294   4.2258 0.5681229E-01 5.292874 
1 1 1   -6   13   37 o   20.655   2.9117   4.7095   0.8324   6.6632   1.6835   2.7986   1.6466   25.346   3.3210   15.963   4.7836 9.382356 5.823370 
1 1 1   -6   13   38 o   44.058   1.4860   19.702   0.9198   23.396   1.9569   16.426   1.7357   47.966   2.0399   40.149   2.1615 7.816299 2.972071 
1 1 1   -6   13   39 o   44.381   1.5361   20.288   0.9536   23.138   1.8770   17.344   1.9384   47.660   1.9691   41.101   2.3581 6.559059 3.072155 
1 1 1   -6   13   40 o   35.540   2.0555   13.099   1.0253   15.259   2.2641   11.311   1.8739   38.163   2.9663   32.917   2.8464 5.245964 4.111065 
1 1 1   -6   13   41 o   20.688   2.8609   4.9575   0.8125   2.9092   1.6343   6.9827   1.6159   15.742   4.7755   25.634   3.1518 -9.891726 5.721786 
1 1 1   -6   13   42 f   16.891   3.7184   3.3795   1.0159   5.0319   2.2272   1.9937   1.8678   20.116   5.4152   13.667   5.0972 6.449565 7.436789 
1 1 1   -6   13   43 o   16.730   3.8602   3.2338   1.2457   4.8968   1.8432  -0.2335   3.8431   20.133   4.6651   13.326   6.1516 6.806636 7.720415 
1 1 1   -6   14    1 o   64.838   1.3274   42.103   1.2049   41.306   2.6081   42.787   2.2395   64.266   2.0292   65.409   1.7119 -1.142761 2.654825 
1 1 1   -6   14    2 o  385.656   4.7779  1483.60   25.969  1620.24   55.511  1363.48   48.796  402.271   6.8997  369.042   6.6111 33.22873 9.555779 
1 1 1   -6   14    3 o  280.415   3.9963  787.429   15.831  740.766   31.491  834.600   31.835  272.050   5.7877  288.779   5.5120 -16.72876 7.992503 
1 1 1   -6   14    4 o  312.204   3.3366  976.346   13.988  969.572   34.259  981.021   23.639  311.255   5.5034  313.154   3.7744 -1.898834 6.673281 
1 1 1   -6   14    5 f  262.662   3.3321   0.0000   0.0000  ?   ?   690.121   17.504  ?   ?   262.662   3.3321      ?      ? 
1 1 1   -6   14    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   14    8 o  476.105   5.7274  2268.86   54.537  2268.86   54.537  ?   ?   476.105   5.7274  ?   ?       ?      ? 
1 1 1   -6   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   14   10 o  196.025   2.2939  371.774   5.9731  325.374   9.5938  448.321   15.827  180.361   2.6596  211.689   3.7382 -31.32825 4.587818 
1 1 1   -6   14   11 o  398.004   3.3758  1585.54   18.997  1574.51   38.357  1596.35   37.638  396.629   4.8354  399.379   4.7121 -2.749878 6.751623 
1 1 1   -6   14   12 o  467.927   3.9062  2191.00   25.817  2248.56   53.560  2137.44   49.840  473.840   5.6517  462.014   5.3938 11.82617 7.812492 
1 1 1   -6   14   13 o  471.452   4.7999  2244.10   31.013  2116.37   71.000  2343.16   55.066  459.277   7.7295  483.627   5.6930 -24.34921 9.599777 
1 1 1   -6   14   14 o   29.719   1.1989   8.9495   0.4945   7.4772   1.0322   10.303   0.9492   27.341   1.8876   32.097   1.4787 -4.755365 2.397844 
1 1 1   -6   14   15 o  155.152   1.6981  238.795   3.6914  268.348   8.2391  214.806   6.6877  163.772   2.5154  146.532   2.2820 17.23979 3.396296 
1 1 1   -6   14   16 o  264.117   2.4267  697.203   9.0499  650.652   17.363  747.881   18.902  254.927   3.4055  273.306   3.4580 -18.37929 4.853363 
1 1 1   -6   14   17 o  186.800   1.9078  349.227   5.0319  349.483   10.405  348.988   9.7444  186.861   2.7841  186.739   2.6091 0.1221008 3.815582 
1 1 1   -6   14   18 o   34.192   1.2640   11.731   0.6082   10.331   1.2104   13.145   1.2227   32.135   1.8833   36.249   1.6864 -4.114780 2.528008 
1 1 1   -6   14   19 o  272.579   2.5129  742.792   9.6620  783.270   20.420  706.437   18.340  279.599   3.6516  265.559   3.4531 14.04016 5.025699 
1 1 1   -6   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   14   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   14   22 o   53.309   1.3233   28.130   0.9632   41.128   2.2088   18.079   1.7080   64.114   1.7225   42.503   2.0093 21.61028 2.646578 
1 1 1   -6   14   23 o   39.868   1.2808   15.754   0.7156   18.122   1.5974   13.833   1.2964   42.555   1.8769   37.182   1.7433 5.372890 2.561639 
1 1 1   -6   14   24 o  146.977   1.5871  214.649   3.2703  194.636   5.9474  239.097   7.2653  139.433   2.1327  154.521   2.3509 -15.08826 3.174140 
1 1 1   -6   14   25 o   92.342   1.2929   85.785   1.6766   94.700   3.2870   76.502   3.4222   97.271   1.6896   87.413   1.9575 9.857666 2.585843 
1 1 1   -6   14   26 o   84.614   1.2414   71.799   1.4804   74.109   2.8600   69.320   3.0689   86.033   1.6622   83.195   1.8444 2.838272 2.482879 
1 1 1   -6   14   27 o  169.543   1.7780  287.290   4.2378  306.997   9.2068  270.483   7.8520  174.880   2.6323  164.206   2.3909 10.67459 3.556049 
1 1 1   -6   14   28 o   92.552   1.2696   85.739   1.6597   91.788   3.4468   80.121   3.2010   95.696   1.8009   89.408   1.7901 6.287453 2.539251 
1 1 1   -6   14   29 o   39.572   1.4931   15.653   0.8058   15.295   1.3855   16.149   1.9261   39.057   1.7737   40.088   2.4024 -1.030682 2.986212 
1 1 1   -6   14   30 o   50.898   1.4200   26.213   1.0002   27.842   1.8278   24.244   2.2088   52.684   1.7347   49.112   2.2487 3.572281 2.840044 
1 1 1   -6   14   31 o   32.281   1.7525   10.029   0.7677   7.4127   1.2595   14.113   1.9661   27.143   2.3202   37.419   2.6271 -10.27653 3.504975 
1 1 1   -6   14   32 o  101.427   1.3770  103.470   1.9738  107.766   3.9414   99.161   3.9537  103.549   1.9031   99.305   1.9907 4.243469 2.754033 
1 1 1   -6   14   33 o   16.893   2.9855   3.0063   0.7165   4.0366   1.5790   2.1504   1.3117   19.449   4.1795   14.336   4.2642 5.112550 5.970922 
1 1 1   -6   14   34 o   49.113   1.4832   24.247   1.0106   17.609   1.8586   32.158   2.2149   41.746   2.2260   56.480   1.9608 -14.73412 2.966457 
1 1 1   -6   14   35 o   19.200   2.8441   3.9550   0.7375   3.8339   1.3240   4.1073   1.6650   18.972   3.6192   19.428   4.3883 -0.4562683 5.688230 
1 1 1   -6   14   36 o   27.753   2.3244   8.0328   0.8433   8.3497   1.3978   7.5510   2.1258   28.644   2.4399   26.862   3.9569 1.781958 4.648710 
1 1 1   -6   14   37 o   20.891   2.8663   4.7745   0.7724   5.0964   1.2841   4.2885   1.9384   22.256   2.8849   19.526   4.9538 2.729361 5.732640 
1 1 1   -6   14   38 o   42.541   1.7472   18.568   1.0503   18.801   2.0644   18.328   2.1381   42.838   2.4095   42.243   2.5307 0.5944710 3.494318 
1 1 1   -6   14   39 o   26.206   2.6029   7.3179   0.9561   8.7552   1.9937   5.9935   1.8371   28.772   3.4647   23.640   3.8854 5.131847 5.205782 
1 1 1   -6   14   40 o   14.123   3.5625   2.0285   0.9483   2.9338   1.7326   0.9339   2.0951   15.890   4.9368   12.356   5.1376 3.533504 7.125029 
1 1 1   -6   14   41 o   34.511   1.9251   12.592   0.9200   15.977   1.8985   9.4095   1.7848   39.219   2.4204   29.803   2.9943 9.415314 3.850236 
1 1 1   -6   14   42 o   47.901   1.5446   23.742   1.0423   23.992   1.9937   23.467   2.1842   48.249   2.0661   47.552   2.2966 0.6971474 3.089184 
1 1 1   -6   14   43 o   16.001   4.1064   3.2547   1.2066   3.5482   2.3316   2.9399   2.5006   16.545   5.7483   15.456   5.8657 1.089052 8.212805 
1 1 1   -6   15    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   15    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   15    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   15    9 o  217.156   3.9893   0.0000   0.0000  ?   ?   471.800   17.326  ?   ?   217.156   3.9893      ?      ? 
1 1 1   -6   15   10 o  134.772   1.6244  178.241   2.8067  168.561   4.4022  195.271   7.7445  129.824   1.6954  139.720   2.7714 -9.896164 3.248898 
1 1 1   -6   15   11 o  171.155   1.6983  292.024   4.0966  271.469   7.7015  315.384   8.7521  164.743   2.3374  177.567   2.4645 -12.82324 3.396630 
1 1 1   -6   15   12 f  484.058   4.0801  2346.12   27.918  2445.06   57.099  2251.46   54.626  494.038   5.7788  474.077   5.7613 19.96066 8.160131 
1 1 1   -6   15   13 o  264.291   2.4402  698.817   9.1002  694.287   17.486  703.733   18.976  263.405   3.3192  265.176   3.5779 -1.771484 4.880440 
1 1 1   -6   15   14 o  164.097   1.6878  269.064   3.9111  280.065   8.1531  258.920   7.5172  167.316   2.4364  160.878   2.3363 6.437210 3.375574 
1 1 1   -6   15   15 o  109.923   1.2787  119.451   1.9652  103.744   3.5205  139.297   4.4483  101.841   1.7284  118.005   1.8848 -16.16369 2.557318 
1 1 1   -6   15   16 o  250.106   2.3930  625.359   8.4411  648.797   17.811  604.247   16.045  254.543   3.4987  245.669   3.2656 8.873184 4.785915 
1 1 1   -6   15   17 o  228.398   2.1831  521.115   7.0273  546.272   14.948  498.797   13.262  233.579   3.1999  223.217   2.9706 10.36122 4.366180 
1 1 1   -6   15   18 o  389.547   3.3532  1522.00   18.470  1480.80   36.563  1564.06   37.325  384.216   4.7581  394.878   4.7261 -10.66245 6.706404 
1 1 1   -6   15   19 o  128.548   1.4838  165.366   2.6970  164.456   5.4405  166.260   5.3483  128.197   2.1219  128.900   2.0746 -0.7028503 2.967593 
1 1 1   -6   15   20 o  210.978   2.6307  447.844   7.5198  457.239   12.964  434.866   17.907  213.693   3.0333  208.263   4.2991 5.429993 5.261440 
1 1 1   -6   15   21 o   63.244   1.1450   38.992   0.9988   31.743   1.7050   49.244   2.4115   56.330   1.5134   70.157   1.7187 -13.82685 2.289984 
1 1 1   -6   15   22 o   95.645   1.8725   91.539   3.5819   91.539   3.5819  ?   ?    95.645   1.8725  ?   ?       ?      ? 
1 1 1   -6   15   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   15   24 o  228.944   3.1673  525.573   14.503  525.573   14.503  ?   ?   228.944   3.1673  ?   ?       ?      ? 
1 1 1   -6   15   25 o   67.918   1.7284   47.094   1.6043   53.225   2.9368   39.712   3.5359   72.904   2.0142   62.931   2.8093 9.973427 3.456758 
1 1 1   -6   15   26 o   37.723   1.4244   14.384   0.7494   12.650   1.5729   15.962   1.4316   35.525   2.2137   39.921   1.7930 -4.396152 2.848728 
1 1 1   -6   15   27 o   66.897   1.2246   44.969   1.1535   49.548   2.2979   40.354   2.3163   70.334   1.6335   63.461   1.8250 6.873062 2.449281 
1 1 1   -6   15   28 o   57.834   1.1884   33.347   0.9568   35.168   2.1658   31.906   1.7142   59.230   1.8283   56.437   1.5187 2.792725 2.376727 
1 1 1   -6   15   29 o   99.661   1.2838   99.612   1.8093   98.338   3.5942  100.903   3.6434   99.019   1.8149  100.302   1.8162 -1.282928 2.567589 
1 1 1   -6   15   30 o   33.863   1.6945   11.136   0.7621   6.1870   1.2718   18.536   1.9016   24.786   2.5656   42.940   2.2142 -18.15464 3.388964 
1 1 1   -6   15   31 o   53.822   1.4399   29.007   1.0920   26.960   2.0490   31.344   2.3378   51.803   1.9777   55.841   2.0933 -4.037613 2.879774 
1 1 1   -6   15   32 o   75.766   1.3550   57.743   1.4507   59.972   2.8877   55.493   2.9153   77.246   1.8691   74.287   1.9622 2.959602 2.709974 
1 1 1   -6   15   33 o   96.298   1.4806   93.208   2.0051   89.358   3.7355   97.668   4.3284   94.197   1.9828   98.399   2.1994 -4.202843 2.961275 
1 1 1   -6   15   34 o   60.841   1.4132   37.442   1.2085   39.033   2.3101   35.697   2.5344   62.237   1.8559   59.446   2.1317 2.791599 2.826405 
1 1 1   -6   15   35 o   24.960   2.8662   6.7931   0.9453   8.4357   1.8002   4.9766   1.9907   28.656   3.1410   21.263   4.7953 7.393915 5.732424 
1 1 1   -6   15   36 o   29.301   2.3059   8.7546   0.9245   8.1039   1.5790   9.6737   2.2303   28.126   2.8070   30.476   3.6590 -2.350458 4.611727 
1 1 1   -6   15   37 o   17.281   3.2624   3.3295   0.8557   1.9876   1.7603   4.5988   1.6650   14.086   4.9846   20.475   4.2103 -6.389031 6.524828 
1 1 1   -6   15   38 o   32.059   1.6771   10.720   0.7396   12.961   1.4346   8.3343   1.5268   35.690   2.0098   28.428   2.6853 7.261555 3.354151 
1 1 1   -6   15   39 o   24.667   2.5490   6.5712   0.8474   8.4511   1.7633   4.8323   1.6312   28.432   3.1010   20.902   4.0465 7.529560 5.098071 
1 1 1   -6   15   40 o   12.666   3.0931   1.4192   0.7734   2.5774   1.2841  -0.3348   1.9446   15.051   4.1389   10.280   4.5976 4.770412 6.186154 
1 1 1   -6   15   41 o   16.830   3.2663   3.3903   0.8048   3.7417   1.4285   2.9368   1.8432   18.031   4.0592   15.629   5.1183 2.401544 6.532544 
1 1 1   -6   15   42 o   8.3000   2.6839  -1.0572   0.7485  -2.4023   1.5268   0.2365   1.4684   6.9258   3.3783   9.6742   4.1713 -2.748367 5.367723 
1 1 1   -6   15   43 o   49.188   3.3310   28.796   2.2866   23.513   4.4698   34.330   4.6817   43.900   5.0909   54.476   4.2970 -10.57648 6.661945 
1 1 1   -6   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   16    8 o  482.076   4.8809  2338.95   32.563  2428.05   58.949  2228.99   72.751  492.474   5.9849  471.678   7.7119 20.79526 9.761842 
1 1 1   -6   16    9 f  133.536   1.4990  176.762   2.5996  171.771   4.1656  185.048   6.9151  131.055   1.5893  136.017   2.5420 -4.961166 2.997914 
1 1 1   -6   16   10 o  147.590   1.8190  198.182   3.3116  155.462   4.8384  290.838   10.494  124.674   1.9404  170.505   3.0773 -45.83109 3.638000 
1 1 1   -6   16   11 o  129.171   1.6025  168.894   2.8609  185.994   5.2992  148.829   6.2177  136.366   1.9430  121.975   2.5488 14.39128 3.204912 
1 1 1   -6   16   12 o  259.741   2.2817  674.781   8.3779  655.724   16.395  694.695   17.133  255.994   3.2023  263.489   3.2511 -7.494980 4.563350 
1 1 1   -6   16   13 o  340.259   2.9822  1159.04   14.342  1165.43   29.310  1152.91   28.084  341.170   4.2955  339.348   4.1380 1.822021 5.964400 
1 1 1   -6   16   14 o   23.518   1.3213   5.5726   0.4347   4.6295   0.8694   6.5157   0.8694   21.513   2.0206   25.523   1.7031 -4.010189 2.642647 
1 1 1   -6   16   15 o  186.863   1.9570  349.466   5.1695  349.910   10.171  349.007   10.512  186.986   2.7198  186.739   2.8147 0.2466125 3.914087 
1 1 1   -6   16   16 o  154.951   1.6131  239.195   3.5210  216.143   6.5925  265.620   7.5571  146.975   2.2427  162.928   2.3192 -15.95271 3.226199 
1 1 1   -6   16   17 o  120.217   1.4394  144.489   2.4429  141.465   4.6971  147.766   5.0903  118.909   1.9751  121.524   2.0944 -2.615341 2.878755 
1 1 1   -6   16   18 o  140.094   2.2871   0.0000   0.0000  ?   ?   196.411   6.4082  ?   ?   140.094   2.2871      ?      ? 
1 1 1   -6   16   19 o  287.077   5.2980   0.0000   0.0000  ?   ?   827.581   30.419  ?   ?   287.077   5.2980      ?      ? 
1 1 1   -6   16   20 o  236.931   4.8920  563.306   23.181  563.306   23.181  ?   ?   236.931   4.8920  ?   ?       ?      ? 
1 1 1   -6   16   21 f  187.661   2.8492   0.0000   0.0000  ?   ?   352.675   10.694  ?   ?   187.661   2.8492      ?      ? 
1 1 1   -6   16   22 o  274.931   3.7627  757.966   20.690  757.966   20.690  ?   ?   274.931   3.7627  ?   ?       ?      ? 
1 1 1   -6   16   23 o   98.018   1.3374   96.182   1.8530   98.055   3.6710   94.273   3.7417   98.983   1.8544   97.052   1.9277 1.930618 2.674816 
1 1 1   -6   16   24 o   79.570   1.2627   63.198   1.4173   68.466   2.9983   58.475   2.6880   82.704   1.8126   76.435   1.7584 6.269554 2.525369 
1 1 1   -6   16   25 o  235.295   4.2242  557.617   19.879  557.617   19.879  ?   ?   235.295   4.2242  ?   ?       ?      ? 
1 1 1   -6   16   26 o  172.018   1.9055  297.027   4.6338  308.653   9.3419  285.585   9.1945  175.365   2.6636  168.671   2.7256 6.694778 3.810948 
1 1 1   -6   16   27 o   80.414   1.2537   64.880   1.4231   69.498   2.8477   60.266   2.8447   83.283   1.7097   77.544   1.8342 5.739738 2.507467 
1 1 1   -6   16   28 o   66.188   1.2798   43.607   1.1895   36.928   2.1934   51.520   2.5989   60.691   1.8070   71.685   1.8127 -10.99431 2.559545 
1 1 1   -6   16   29 o   85.362   1.3593   72.702   1.6315   66.082   3.0136   80.517   3.5574   81.159   1.8566   89.565   1.9859 -8.406143 2.718610 
1 1 1   -6   16   30 o   85.479   1.7556   73.322   3.0013   73.322   3.0013  ?   ?    85.479   1.7556  ?   ?       ?      ? 
1 1 1   -6   16   31 o   68.794   1.1855   47.407   1.1501   45.499   2.1811   49.536   2.4330   67.341   1.6195   70.248   1.7317 -2.906944 2.370986 
1 1 1   -6   16   32 o   33.964   1.6307   11.575   0.7773   10.909   1.4285   12.371   1.7050   32.912   2.1702   35.016   2.4345 -2.104599 3.261379 
1 1 1   -6   16   33 o   57.679   1.5355   33.728   1.2368   41.223   2.5528   26.683   2.3992   63.965   1.9955   51.392   2.3342 12.57296 3.070919 
1 1 1   -6   16   34 o   21.693   2.9440   5.4970   0.8420   7.8029   1.4961   2.5283   1.9261   27.700   2.7005   15.686   5.2322 12.01423 5.888017 
1 1 1   -6   16   35 o   25.610   2.3987   7.0166   0.8118   8.7951   1.5759   5.1272   1.6742   29.361   2.6837   21.860   3.9765 7.501080 4.797363 
1 1 1   -6   16   36 o   11.191   3.1494   0.7502   0.7596   1.1889   1.4408   0.2611   1.6067   11.876   4.4673   10.507   4.4404 1.369320 6.298713 
1 1 1   -6   16   37 o   20.717   2.8008   4.8600   0.7750   6.4512   1.4408   3.0075   1.6773   25.010   2.8804   16.423   4.8044 8.587294 5.601652 
1 1 1   -6   16   38 o   8.9925   2.9269  -1.0157   0.8540  -1.2503   1.8954  -0.8233   1.5544   9.2776   4.2969   8.7074   3.9752 0.5702314 5.853699 
1 1 1   -6   16   39 o   41.294   1.6883   17.546   0.9738   17.781   1.7971   17.268   2.1258   41.699   2.1549   40.888   2.5996 0.8109360 3.376549 
1 1 1   -6   16   40 o   8.3017   2.7894  -1.8672   0.8961  -2.6358   1.9446  -1.2104   1.6620   8.1059   3.9201   8.4974   3.9693 -0.3915110 5.578758 
1 1 1   -6   16   41 f   31.012   2.1546   10.265   0.9432   10.439   1.8371   10.082   1.9384   31.355   2.9294   30.669   3.1602 0.6855812 4.309122 
1 1 1   -6   16   42 o   19.352   3.5386   4.6693   0.9788   4.1748   2.1811   5.0719   1.7756   18.007   5.5278   20.698   4.4192 -2.691574 7.077147 
1 1 1   -6   16   43 o   15.592   4.4785   2.9845   1.4332   2.5313   2.2149   3.8154   4.0612   14.481   5.5132   16.703   7.0593 -2.221716 8.957074 
1 1 1   -6   17    1 o  409.965   5.0601  1674.79   29.140  1560.99   53.680  1809.92   63.741  394.836   6.7978  425.094   7.4973 -30.25775 10.12022 
1 1 1   -6   17    2 o  556.051   6.6449  3101.32   52.208  2944.36  104.202  3258.93  104.632  541.911   9.6143  570.192   9.1752 -28.28052 13.28982 
1 1 1   -6   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   17    6 o  411.784   7.4472  1698.52   61.332  1698.52   61.332  ?   ?   411.784   7.4472  ?   ?       ?      ? 
1 1 1   -6   17    7 o  186.596   2.1258  345.677   5.3668  333.432   9.0624  363.460   13.160  182.583   2.4817  190.609   3.4522 -8.026489 4.251667 
1 1 1   -6   17    8 o   56.426   1.0413   29.594   0.7478   23.734   1.1274   41.137   2.2211   48.717   1.1571   64.135   1.7316 -15.41806 2.082599 
1 1 1   -6   17    9 f  135.060   1.6287  180.231   2.7750  174.480   4.3131  190.605   7.7814  132.083   1.6327  138.036   2.8186 -5.952744 3.257339 
1 1 1   -6   17   10 o  268.942   2.7725  718.643   9.4973  704.166   14.951  743.851   26.035  265.307   2.8178  272.577   4.7757 -7.269836 5.545037 
1 1 1   -6   17   11 o  260.223   2.6762  651.512   8.4000  599.153   12.411  761.167   25.992  244.730   2.5356  275.715   4.7136 -30.98489 5.352314 
1 1 1   -6   17   12 o   61.221   1.0034   35.448   0.8240   50.802   2.1903   26.189   1.3210   71.270   1.5367   51.172   1.2907 20.09756 2.006790 
1 1 1   -6   17   13 o  139.857   1.5111  192.666   2.9437  229.484   6.7983  164.548   5.1917  151.457   2.2443  128.256   2.0240 23.20163 3.022135 
1 1 1   -6   17   14 o  332.451   2.9374  1106.94   13.808  1139.01   27.986  1075.70   27.255  337.204   4.1497  327.698   4.1585 9.505890 5.874797 
1 1 1   -6   17   15 o  197.659   1.9993  391.516   5.5793  368.720   11.231  414.019   11.087  191.928   2.9259  203.389   2.7255 -11.46133 3.998662 
1 1 1   -6   17   16 o  180.995   1.8150  327.544   4.6417  311.617   8.9979  344.515   9.5877  176.456   2.5496  185.534   2.5838 -9.078705 3.629958 
1 1 1   -6   17   17 o  114.221   1.8410   0.0000   0.0000  ?   ?   130.526   4.2056  ?   ?   114.221   1.8410      ?      ? 
1 1 1   -6   17   18 o  281.439   2.5721  793.002   10.229  825.713   21.108  762.242   19.848  287.060   3.6765  275.819   3.5981 11.24158 5.144204 
1 1 1   -6   17   19 o  121.549   3.0215   0.0000   0.0000  ?   ?   147.932   7.3451  ?   ?   121.549   3.0215      ?      ? 
1 1 1   -6   17   20 o  131.857   2.2948   0.0000   0.0000  ?   ?   174.010   6.0518  ?   ?   131.857   2.2948      ?      ? 
1 1 1   -6   17   21 o  153.975   1.7351  237.230   3.7765  229.506   7.3789  245.327   7.7353  151.410   2.4367  156.540   2.4707 -5.129272 3.470172 
1 1 1   -6   17   22 o   44.197   1.2878   19.591   0.7993   20.232   1.5145   18.874   1.6927   44.967   1.6840   43.428   1.9488 1.539448 2.575633 
1 1 1   -6   17   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   17   24 o  136.728   1.6603  187.336   3.2087  194.851   6.4297  179.850   6.4051  139.471   2.3050  133.986   2.3902 5.484619 3.320595 
1 1 1   -6   17   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   17   26 f   26.452   1.4112   7.0429   0.5227   5.7354   1.0199   8.4173   1.0721   23.919   2.1320   28.985   1.8494 -5.066442 2.822398 
1 1 1   -6   17   27 o   70.548   1.2591   49.190   1.2406   59.972   2.8201   40.722   2.2149   77.350   1.8229   63.746   1.7373 13.60420 2.518205 
1 1 1   -6   17   28 o   59.928   1.3911   36.008   1.1781   38.120   2.4177   34.001   2.2979   61.641   1.9611   58.214   1.9736 3.427116 2.782254 
1 1 1   -6   17   29 o   33.983   1.6063   11.255   0.7348   9.7352   1.2012   13.649   1.8924   31.143   1.9284   36.823   2.5695 -5.679689 3.212667 
1 1 1   -6   17   30 o   30.568   1.7084   9.6355   0.7115   11.419   1.3302   7.5848   1.5299   33.717   1.9726   27.419   2.7898 6.297781 3.416730 
1 1 1   -6   17   31 o   29.254   1.6932   8.6267   0.6962   10.104   1.4500   7.2622   1.3394   31.674   2.2889   26.835   2.4956 4.838770 3.386356 
1 1 1   -6   17   32 o  118.110   1.5963  140.366   2.6575  134.931   5.0227  146.473   5.6433  115.723   2.1701  120.496   2.3417 -4.773354 3.192646 
1 1 1   -6   17   33 o   38.026   1.4759   14.331   0.7706   12.835   1.3148   16.451   1.8616   35.705   1.8412   40.346   2.3071 -4.640656 2.951715 
1 1 1   -6   17   34 o   41.196   1.5929   17.194   0.9250   19.237   1.8924   15.240   1.8094   43.610   2.1696   38.782   2.3328 4.828060 3.185795 
1 1 1   -6   17   35 o   35.705   1.7194   13.372   0.8151   15.421   1.4408   10.703   1.8770   39.081   1.8433   32.329   2.9030 6.752338 3.438751 
1 1 1   -6   17   36 o   30.360   1.9550   9.3920   0.8326   8.6108   1.5206   10.337   1.8401   29.012   2.6207   31.708   2.9017 -2.695217 3.909982 
1 1 1   -6   17   37 o   13.553   3.1206   1.4964   0.7615   3.7632   1.8155  -0.1413   1.3117   18.219   4.8823   8.8878   3.8878 9.331308 6.241141 
1 1 1   -6   17   38 o   38.545   1.6936   15.279   0.9212   15.888   1.8063   14.644   1.8801   39.373   2.2939   37.717   2.4923 1.655605 3.387238 
1 1 1   -6   17   39 o   31.278   2.1718   10.167   0.9505   11.566   2.1381   9.0470   1.7111   33.120   3.2278   29.436   2.9065 3.683931 4.343523 
1 1 1   -6   17   40 o   27.229   2.6947   8.1984   0.9274   8.4357   1.5360   7.8367   2.3409   28.413   2.7030   26.045   4.6624 2.367464 5.389301 
1 1 1   -6   17   41 o   25.552   2.5441   7.0305   0.8897   6.5434   1.5268   7.7107   2.1320   24.783   3.0803   26.321   4.0499 -1.538097 5.088263 
1 1 1   -6   17   42 o   14.491   3.3051   2.3780   0.7838   1.3210   1.3793   3.7693   1.8155   11.542   4.3634   17.441   4.9654 -5.898632 6.610200 
1 1 1   -6   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   18    4 o  528.588   6.4731  2800.82   48.382  2863.50   98.006  2739.72   95.551  534.425   9.1693  522.751   9.1393 11.67426 12.94613 
1 1 1   -6   18    5 o  339.511   2.8921  1149.60   13.841  1069.95   26.066  1239.78   29.513  327.017   3.9854  352.005   4.1921 -24.98846 5.784204 
1 1 1   -6   18    6 o  485.946   5.7385  2364.16   55.772  2364.16   55.772  ?   ?   485.946   5.7385  ?   ?       ?      ? 
1 1 1   -6   18    7 o  144.824   1.5178  212.679   2.9843  228.968   5.2715  191.425   6.8782  151.308   1.7420  138.340   2.4860 12.96815 3.035562 
1 1 1   -6   18    8 o   64.211   0.9436   40.661   0.8168   38.136   1.3609   44.452   2.0429   61.752   1.1019   66.669   1.5321 -4.916176 1.887205 
1 1 1   -6   18    9 o  450.614   4.3003  1993.95   23.713  1905.49   35.786  2167.73   70.293  436.328   4.1008  464.900   7.5601 -28.57120 8.600641 
1 1 1   -6   18   10 o  257.056   2.5208  670.385   8.7478  717.102   15.265  607.675   20.490  267.725   2.8508  246.387   4.1581 21.33739 5.041557 
1 1 1   -6   18   11 o  127.219   1.5171  163.064   2.6951  196.267   5.4712  130.830   5.3115  140.078   1.9529  114.361   2.3222 25.71691 3.034258 
1 1 1   -6   18   12 o  374.960   3.6605  1401.80   17.574  1381.57   27.863  1436.36   47.588  371.495   3.7501  378.424   6.2877 -6.929016 7.321095 
1 1 1   -6   18   13 o   92.241   1.1090   84.197   1.4328   71.995   2.5897   99.308   3.2072   84.841   1.5262   99.641   1.6094 -14.80071 2.217957 
1 1 1   -6   18   14 o   34.502   1.1104   11.986   0.5368   13.677   1.0629   10.260   1.0844   36.978   1.4372   32.027   1.6930 4.950672 2.220768 
1 1 1   -6   18   15 o   72.753   1.1268   52.631   1.1502   43.331   2.1320   63.526   2.4975   65.816   1.6197   79.691   1.5670 -13.87579 2.253613 
1 1 1   -6   18   16 o   70.549   1.0848   50.037   1.0747   55.164   2.1043   44.685   2.1965   74.262   1.4168   66.835   1.6432 7.427422 2.169675 
1 1 1   -6   18   17 o   69.103   1.0482   47.808   1.0199   54.497   2.0982   41.481   1.9845   73.811   1.4213   64.395   1.5409 9.416634 2.096302 
1 1 1   -6   18   18 o  105.024   2.4980  110.401   5.2470  110.401   5.2470  ?   ?   105.024   2.4980  ?   ?       ?      ? 
1 1 1   -6   18   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   18   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   18   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   18   22 o   52.477   1.3036   27.393   0.9618   23.593   1.7848   31.835   2.0859   48.554   1.8380   56.401   1.8492 -7.846760 2.607229 
1 1 1   -6   18   23 f  119.533   2.1382  143.066   5.1118  143.066   5.1118  ?   ?   119.533   2.1382  ?   ?       ?      ? 
1 1 1   -6   18   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   18   25 o   89.002   1.3852   79.183   1.7387   75.150   3.2932   83.693   3.6833   86.612   1.9011   91.392   2.0151 -4.780502 2.770373 
1 1 1   -6   18   26 o  116.134   1.5439  133.007   2.4962  161.679   5.7815  111.222   4.3930  126.949   2.2771  105.319   2.0855 21.62927 3.087829 
1 1 1   -6   18   27 o   32.364   1.5160   10.295   0.6793   8.6722   1.1735   12.525   1.6128   29.405   1.9954   35.322   2.2830 -5.916582 3.032101 
1 1 1   -6   18   28 o   87.276   1.3976   74.866   1.6899   62.540   2.9245   91.736   4.0028   78.961   1.8519   95.591   2.0937 -16.63049 2.795201 
1 1 1   -6   18   29 o   26.799   1.6766   7.2517   0.6306   7.6585   1.2042   6.8045   1.3240   27.603   2.1813   25.995   2.5467 1.608557 3.353175 
1 1 1   -6   18   30 o   47.641   1.4836   22.693   0.9609   22.078   1.6404   23.562   2.3194   46.904   1.7487   48.378   2.3971 -1.474655 2.967179 
1 1 1   -6   18   31 o  106.441   1.4255  113.757   2.1372  130.204   4.4851   98.786   4.0827  113.791   1.9708   99.091   2.0601 14.70018 2.850928 
1 1 1   -6   18   32 o  108.921   1.5663  118.893   2.3917  109.796   4.3592  129.952   5.2992  104.386   2.0880  113.456   2.3354 -9.069931 3.132665 
1 1 1   -6   18   33 o   64.069   1.3629   41.405   1.2323   40.600   2.5405   42.163   2.3931   63.444   2.0022   64.695   1.8495 -1.250919 2.725716 
1 1 1   -6   18   34 o   39.234   1.4926   15.494   0.8106   20.883   1.7910   11.038   1.4807   45.465   1.9696   33.003   2.2433 12.46157 2.985265 
1 1 1   -6   18   35 o   61.463   1.6019   38.357   1.3913   36.121   2.7433   40.658   2.8232   59.630   2.3002   63.295   2.2302 -3.664104 3.203876 
1 1 1   -6   18   36 o   37.805   1.7893   14.621   0.9546   14.924   1.8555   14.300   1.9661   38.241   2.4260   37.368   2.6307 0.8734550 3.578574 
1 1 1   -6   18   37 o   35.340   1.6831   12.800   0.8292   12.921   1.5176   12.654   1.8278   35.607   2.1310   35.074   2.6057 0.5327072 3.366126 
1 1 1   -6   18   38 o   15.911   3.3865   2.8720   0.8337   3.2532   1.4807   2.3808   1.9077   16.966   4.3448   14.855   5.1959 2.110493 6.773033 
1 1 1   -6   18   39 o   22.278   3.1695   5.8524   0.8998   6.7246   1.4776   4.4943   2.3009   25.336   2.9160   19.220   5.6285 6.116232 6.339013 
1 1 1   -6   18   40 o   25.664   3.1123   8.1985   0.9289   10.168   1.5084   5.0411   2.4177   31.307   2.4089   20.020   5.7397 11.28787 6.224684 
1 1 1   -6   18   41 o   10.315   3.2666  -0.5141   1.0213  -1.7633   2.2671   0.5100   1.8586   9.5541   4.5047   11.076   4.7319 -1.522231 6.533241 
1 1 1   -6   18   42 o   26.108   2.7410   7.7411   0.9733   8.4726   1.8616   6.9396   2.0398   27.885   3.3380   24.331   4.3486 3.553873 5.482001 
1 1 1   -6   19    1 o  374.934   4.6929  1404.25   24.827  1304.58   47.186  1514.93   52.393  360.936   6.5366  388.931   6.7355 -27.99554 9.385841 
1 1 1   -6   19    2 o  504.211   5.8340  2547.49   41.592  2608.68   84.461  2488.12   81.946  510.171   8.2778  498.250   8.2233 11.92078 11.66809 
1 1 1   -6   19    3 o  117.659   2.0614  137.901   3.3916  132.062   6.1655  145.041   7.5387  114.904   2.6829  120.413   3.1303 -5.508759 4.122738 
1 1 1   -6   19    4 o  284.278   3.5541  809.324   14.276  769.913   28.530  848.799   28.576  277.341   5.1434  291.215   4.9063 -13.87433 7.108203 
1 1 1   -6   19    5 o  296.871   2.4936  880.878   10.454  910.405   21.750  853.548   20.131  301.653   3.6051  292.088   3.4460 9.564819 4.987157 
1 1 1   -6   19    6 o  178.416   1.9044  318.932   4.7663  380.353   9.9072  261.986   9.1853  194.999   2.5403  161.832   2.8379 33.16760 3.808794 
1 1 1   -6   19    7 o  191.426   1.9546  366.956   4.9289  368.342   8.1131  364.812   12.558  191.902   2.1139  190.951   3.2884 0.9510040 3.909205 
1 1 1   -6   19    8 o  210.904   2.2331  436.707   5.8699  416.738   8.9887  474.292   16.917  204.115   2.2019  217.694   3.8856 -13.57901 4.466116 
1 1 1   -6   19    9 o  184.991   2.0682  341.110   5.1003  335.981   8.4756  348.859   12.807  183.269   2.3123  186.713   3.4296 -3.443954 4.136347 
1 1 1   -6   19   10 o  260.702   2.6853  669.401   8.8193  641.593   13.652  720.150   24.914  253.237   2.6955  268.167   4.6452 -14.93042 5.370637 
1 1 1   -6   19   11 o  233.006   2.3730  537.818   7.0579  522.295   11.105  564.888   19.366  228.487   2.4302  237.525   4.0766 -9.037857 4.745996 
1 1 1   -6   19   12 o  273.350   2.8439  750.760   9.9711  758.040   15.962  738.643   26.567  275.219   2.8999  271.481   4.8929 3.738007 5.687707 
1 1 1   -6   19   13 f  252.277   2.3550  636.958   8.3932  646.185   17.320  628.282   16.285  254.042   3.4089  250.513   3.2503 3.529755 4.710054 
1 1 1   -6   19   14 o  122.044   1.3818  148.967   2.3838  155.971   4.8568  142.215   4.6817  124.861   1.9449  119.227   1.9634 5.633835 2.763588 
1 1 1   -6   19   15 o  114.361   1.3371  130.765   2.1610  126.870   4.2056  134.882   4.4452  112.611   1.8673  116.111   1.9142 -3.499901 2.674115 
1 1 1   -6   19   16 o  127.349   1.5162  160.420   2.6927  143.238   4.7862  182.520   6.1563  119.648   2.0001  135.050   2.2793 -15.40192 3.032398 
1 1 1   -6   19   17 o   97.910   1.2470   95.774   1.7215   92.962   3.2686   98.903   3.6372   96.396   1.6954   99.425   1.8291 -3.029106 2.494029 
1 1 1   -6   19   18 o  198.754   2.0758  395.282   5.8255  388.697   11.228  402.383   12.107  197.041   2.8492  200.466   3.0196 -3.424759 4.151642 
1 1 1   -6   19   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   19   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   19   21 o  216.294   3.2468  468.851   14.045  468.851   14.045  ?   ?   216.294   3.2468  ?   ?       ?      ? 
1 1 1   -6   19   22 o   56.021   1.9714   0.0000   0.0000  ?   ?    31.414   2.2088  ?   ?    56.021   1.9714      ?      ? 
1 1 1   -6   19   23 o  166.497   2.0428  278.164   4.7958  309.507   9.7874  248.051   9.4034  175.717   2.7850  157.279   2.9894 18.43814 4.085673 
1 1 1   -6   19   24 o   49.451   1.9786   0.0000   0.0000  ?   ?    24.496   1.9569  ?   ?    49.451   1.9786      ?      ? 
1 1 1   -6   19   25 o   78.983   1.3769   62.501   1.5339   62.322   2.9399   62.696   3.2072   78.871   1.8637   79.095   2.0274 -0.2234268 2.753897 
1 1 1   -6   19   26 f   48.668   1.3664   23.215   0.9215   29.712   2.1780   18.450   1.5974   54.433   2.0006   42.902   1.8617 11.53111 2.732870 
1 1 1   -6   19   27 o   62.827   1.3046   39.430   1.1552   35.494   2.1750   43.890   2.4637   59.497   1.8278   66.157   1.8620 -6.660229 2.609225 
1 1 1   -6   19   28 o   16.424   3.0988   2.8596   0.7671   3.8031   1.3578   1.6343   1.7633   19.067   3.6925   13.781   4.9776 5.286142 6.197678 
1 1 1   -6   19   29 f   88.949   1.2810   79.403   1.6106   78.886   3.1549   79.943   3.2901   88.659   1.7793   89.239   1.8434 -0.5801468 2.562035 
1 1 1   -6   19   30 o   31.294   1.5967   9.6671   0.6878   6.7000   1.2042   13.618   1.6036   25.795   2.3342   36.792   2.1793 -10.99668 3.193372 
1 1 1   -6   19   31 o   16.613   2.9926   2.9496   0.7056   3.2072   1.3210   2.6542   1.5145   17.379   3.8972   15.846   4.5426 1.532459 5.985270 
1 1 1   -6   19   32 o  109.530   1.7335  120.634   2.6703  133.921   5.8122  109.342   4.9398  115.041   2.5262  104.020   2.3744 11.02025 3.466900 
1 1 1   -6   19   33 o   37.657   1.6695   14.243   0.8803   17.520   1.9384   11.517   1.6128   41.598   2.3300   33.716   2.3918 7.882080 3.339039 
1 1 1   -6   19   34 o   31.940   2.0951   10.469   0.9348   8.2237   1.7848   12.939   1.9630   28.286   3.1550   35.594   2.7575 -7.308670 4.190182 
1 1 1   -6   19   35 o   82.292   1.4099   68.508   1.6348   67.360   3.0996   69.790   3.4591   81.610   1.8991   82.973   2.0844 -1.363411 2.819818 
1 1 1   -6   19   36 o   25.339   2.0418   6.7261   0.7120   7.8152   1.3486   5.5081   1.5084   27.657   2.4381   23.022   3.2759 4.634605 4.083585 
1 1 1   -6   19   37 o   21.265   3.0352   4.9989   0.8727   4.7186   1.5852   5.3422   1.9415   20.739   3.9633   21.790   4.5980 -1.051182 6.070405 
1 1 1   -6   19   38 o   16.271   3.5650   2.9771   0.8807   2.7464   1.5053   3.3024   2.1228   15.605   4.5469   16.937   5.4921 -1.332198 7.130025 
1 1 1   -6   19   39 o   36.964   2.0146   14.273   1.0501   13.283   1.9845   15.385   2.2303   35.646   2.7837   38.283   2.9129 -2.636944 4.029112 
1 1 1   -6   19   40 f   12.325   3.6357   1.0421   1.0508   0.8878   1.9968   1.2134   2.2180   11.900   4.9859   12.751   5.2928 -0.8503809 7.271370 
1 1 1   -6   19   41 o   44.337   1.8469   20.776   1.1464   22.610   2.2057   18.791   2.3869   46.579   2.3677   42.096   2.8351 4.482586 3.693770 
1 1 1   -6   19   42 o   15.122   4.6145   2.2471   1.7649   2.1903   3.0443   2.3255   4.1994   14.651   6.1482   15.594   6.8830 -0.9428806 9.229049 
1 1 1   -6   20    1 o  146.661   2.1739  214.011   4.4734  231.457   9.8488  199.492   8.1961  152.105   3.2375  141.218   2.9019 10.88704 4.347720 
1 1 1   -6   20    2 o  353.158   4.6125  1248.47   23.022  1196.83   44.802  1303.06   47.355  345.655   6.4807  360.661   6.5650 -15.00592 9.224936 
1 1 1   -6   20    3 o   51.248   1.6242   26.221   1.1739   25.175   2.2272   27.387   2.4822   50.169   2.2197   52.326   2.3718 -2.156734 3.248465 
1 1 1   -6   20    4 o  163.747   2.4700  267.959   5.7010  261.642   10.816  274.999   12.055  161.713   3.3444  165.781   3.6357 -4.068802 4.939919 
1 1 1   -6   20    5 o  488.826   5.8701  2394.58   40.514  2308.85   77.737  2487.88   84.609  479.739   8.1020  497.913   8.4964 -18.17365 11.74013 
1 1 1   -6   20    6 o  227.388   2.2106  519.082   6.5705  525.124   10.743  509.568   16.917  229.123   2.3443  225.653   3.7486 3.470123 4.421271 
1 1 1   -6   20    7 o   80.003   1.1444   64.732   1.2513   69.172   2.2303   59.056   2.8508   83.166   1.3409   76.840   1.8550 6.325104 2.288889 
1 1 1   -6   20    8 o  254.930   2.6380  640.771   8.3286  618.209   12.724  683.519   24.109  248.588   2.5593  261.273   4.6138 -12.68416 5.276065 
1 1 1   -6   20    9 o  457.054   4.3721  2105.52   25.723  2139.88   41.429  2049.25   67.854  462.277   4.4810  451.831   7.5088 10.44614 8.744226 
1 1 1   -6   20   10 o  159.222   1.9107  246.414   3.6461  232.182   5.3944  276.096   11.250  152.357   1.7703  166.088   3.3867 -13.73120 3.821456 
1 1 1   -6   20   11 o  185.497   2.1489  346.544   5.5029  362.453   9.9318  326.778   12.340  190.322   2.6092  180.673   3.4151 9.649475 4.297753 
1 1 1   -6   20   12 o  207.817   2.2706  433.731   6.1037  438.073   9.8580  426.673   16.027  209.240   2.3557  206.394   3.8825 2.845932 4.541289 
1 1 1   -6   20   13 o  187.093   2.0622  352.074   5.1014  358.521   8.4787  342.337   12.807  189.292   2.2396  184.895   3.4634 4.396103 4.124389 
1 1 1   -6   20   14 o  148.801   1.6137  221.167   3.3904  207.332   6.4973  236.264   7.0902  143.944   2.2569  153.657   2.3071 -9.713181 3.227443 
1 1 1   -6   20   15 f   44.039   1.0877   19.610   0.6528   27.565   1.4008   12.666   1.2227   52.496   1.3342   35.582   1.7181 16.91410 2.175315 
1 1 1   -6   20   16 o  142.721   1.5490  204.017   3.1227  215.028   6.2300  192.952   6.2607  146.589   2.1250  138.854   2.2544 7.734253 3.098073 
1 1 1   -6   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   20   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   20   19 o   39.389   1.3068   15.616   0.7219   17.732   1.4316   13.465   1.4561   42.098   1.7003   36.681   1.9848 5.416840 2.613528 
1 1 1   -6   20   20 o  285.010   2.8114  814.292   11.281  805.303   21.314  824.398   23.965  283.387   3.7605  286.634   4.1804 -3.247040 5.622876 
1 1 1   -6   20   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   20   22 o   93.196   2.0058   86.953   3.7386   86.953   3.7386  ?   ?    93.196   2.0058  ?   ?       ?      ? 
1 1 1   -6   20   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   20   24 o   25.659   1.7910   6.5719   0.6469   7.2683   1.3978   5.9720   1.2042   26.916   2.5966   24.401   2.4675 2.514259 3.582009 
1 1 1   -6   20   25 o   81.516   1.3893   65.866   1.5857   78.321   3.5543   55.834   2.8631   88.393   2.0105   74.640   1.9179 13.75245 2.778609 
1 1 1   -6   20   26 o   34.879   1.4402   12.195   0.7074   12.082   1.3394   12.322   1.4991   34.713   1.9293   35.044   2.1389 -0.3317261 2.880445 
1 1 1   -6   20   27 o   52.940   1.3171   28.209   0.9610   28.883   1.7142   27.350   2.1873   53.683   1.5966   52.198   2.0952 1.485741 2.634157 
1 1 1   -6   20   28 o   44.085   1.3369   19.524   0.8322   20.168   1.6343   18.856   1.6957   44.832   1.8227   43.338   1.9564 1.493687 2.673892 
1 1 1   -6   20   29 o   27.664   2.2127   7.8329   0.8191   8.2667   1.4039   7.2253   1.9661   28.654   2.4498   26.673   3.6855 1.980257 4.425385 
1 1 1   -6   20   30 o   86.315   1.3556   74.432   1.6444   67.747   3.0290   82.373   3.5973   82.117   1.8443   90.514   1.9872 -8.397308 2.711147 
1 1 1   -6   20   31 o   49.620   1.4475   24.647   1.0103   27.528   2.1965   22.192   1.8708   52.281   2.1006   46.958   1.9920 5.323074 2.894964 
1 1 1   -6   20   32 f   78.148   1.5383   61.265   1.6823   57.228   3.0505   66.229   3.7509   75.344   2.0244   80.951   2.3168 -5.607750 3.076613 
1 1 1   -6   20   33 o   40.846   1.7134   16.850   0.9736   16.251   1.7449   17.606   2.2026   40.084   2.1766   41.608   2.6469 -1.524727 3.426853 
1 1 1   -6   20   34 o   29.151   2.2610   8.7149   0.8664   8.6108   1.4193   8.8781   2.2241   29.100   2.4386   29.202   3.8082 -0.1020832 4.522040 
1 1 1   -6   20   35 o   57.961   1.3845   33.980   1.1332   32.683   2.1780   35.386   2.3624   56.825   1.9164   59.097   1.9987 -2.272366 2.769042 
1 1 1   -6   20   36 o   60.375   1.5921   37.327   1.3508   33.113   2.7310   41.450   2.6726   56.910   2.3994   63.840   2.0932 -6.930038 3.184126 
1 1 1   -6   20   37 o   42.229   1.6769   18.318   0.9652   18.463   1.6773   18.122   2.2733   42.591   1.9691   41.868   2.7148 0.7235107 3.353758 
1 1 1   -6   20   38 o   17.971   3.3880   3.5601   0.9440   1.5053   1.7019   6.1194   2.1197   12.783   4.8426   23.160   4.7397 -10.37717 6.776096 
1 1 1   -6   20   39 o   22.822   3.4880   6.0425   1.0680   5.3791   1.8524   6.9458   2.5221   21.653   4.4304   23.992   5.3885 -2.338449 6.975943 
1 1 1   -6   20   40 o   14.481   3.3151   1.9725   0.9691   4.2916   1.8033  -0.7219   2.0951   18.888   4.7696   10.073   4.6054 8.815237 6.630201 
1 1 1   -6   20   41 o   14.277   3.3590   2.3422   0.8472   1.2626   1.8278   3.2747   1.5790   12.094   4.8841   16.461   4.6129 -4.366772 6.718097 
1 1 1   -6   20   42 o   41.608   3.2722   20.502   1.7345   20.509   2.8078   20.490   4.5373   43.312   3.2413   39.904   5.6854 3.408802 6.544441 
1 1 1   -6   21    1 o  166.189   2.5661  276.552   5.9608  274.339   13.041  278.415   10.979  165.567   3.9382  166.812   3.2909 -1.245270 5.132192 
1 1 1   -6   21    2 o  214.031   2.9047  458.431   8.7874  455.543   17.212  461.442   17.953  213.346   4.0339  214.716   4.1806 -1.370102 5.809456 
1 1 1   -6   21    3 o  224.756   2.9814  505.168   9.4686  528.669   19.550  483.096   18.361  229.819   4.2534  219.694   4.1788 10.12517 5.962729 
1 1 1   -6   21    4 f  169.514   2.7452  287.606   6.5796  285.877   13.283  289.302   13.038  169.008   3.9298  170.021   3.8341 -1.012924 5.490328 
1 1 1   -6   21    5 o  337.697   3.6089  1131.63   15.960  1188.68   41.847  1096.46   25.799  344.410   6.0751  330.984   3.8973 13.42542 7.217752 
1 1 1   -6   21    6 o  184.102   1.8727  335.986   4.4529  326.630   7.0932  351.765   11.962  180.708   1.9626  187.497   3.1900 -6.788467 3.745413 
1 1 1   -6   21    7 o  108.702   1.2620  120.287   1.8694  133.669   3.3731  103.652   4.1933  115.607   1.4588  101.796   2.0597 13.81145 2.523961 
1 1 1   -6   21    8 o   46.043   0.9566   20.229   0.5595   17.713   0.8540   25.006   1.6220   42.085   1.0146   50.001   1.6220 -7.915955 1.913176 
1 1 1   -6   21    9 o   47.016   0.9306   22.197   0.6061   22.893   1.0967   21.338   1.3548   47.844   1.1461   46.189   1.4665 1.654434 1.861268 
1 1 1   -6   21   10 o  288.029   2.8538  839.271   10.863  871.796   18.174  790.944   27.003  295.129   3.0790  280.928   4.8060 14.20032 5.707700 
1 1 1   -6   21   11 o  262.544   2.8761  680.831   9.2269  659.607   13.962  722.187   27.206  256.726   2.7193  268.363   5.0688 -11.63760 5.752156 
1 1 1   -6   21   12 o  111.653   1.5107  125.490   2.1528  127.691   3.4376  121.802   5.7600  112.985   1.5212  110.320   2.6106 2.664818 3.021473 
1 1 1   -6   21   13 o   24.437   1.4796   5.6894   0.4489   5.0411   0.6728   6.9888   1.3486   22.449   1.4984   26.426   2.5517 -3.976204 2.959133 
1 1 1   -6   21   14 o   46.138   1.0414   21.328   0.6773   23.618   1.3701   19.089   1.3394   48.591   1.4098   43.684   1.5330 4.906868 2.082742 
1 1 1   -6   21   15 o  187.479   2.7954   0.0000   0.0000  ?   ?   351.891   10.482  ?   ?   187.479   2.7954      ?      ? 
1 1 1   -6   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   21   17 o  120.709   3.0260  145.898   7.3052  145.898   7.3052  ?   ?   120.709   3.0260  ?   ?       ?      ? 
1 1 1   -6   21   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   21   19 o   43.083   1.1882   18.605   0.7207   19.255   1.3855   17.901   1.5022   43.870   1.5790   42.296   1.7758 1.574104 2.376321 
1 1 1   -6   21   20 o   96.991   1.7753   0.0000   0.0000  ?   ?    94.135   3.4437  ?   ?    96.991   1.7753      ?      ? 
1 1 1   -6   21   21 f  114.548   1.4739  128.623   2.3239  111.526   3.9659  152.820   5.6125  105.558   1.8786  123.538   2.2716 -17.98022 2.947734 
1 1 1   -6   21   22 o  149.448   2.7051   0.0000   0.0000  ?   ?   223.860   8.0855  ?   ?   149.448   2.7051      ?      ? 
1 1 1   -6   21   23 o   62.574   1.2893   39.299   1.1373   42.446   2.2579   36.105   2.2917   65.108   1.7340   60.040   1.9085 5.067844 2.578576 
1 1 1   -6   21   24 o   61.732   1.2745   38.623   1.0902   42.931   2.0429   33.694   2.3378   65.480   1.5599   57.984   2.0159 7.495705 2.548954 
1 1 1   -6   21   25 o   63.740   1.2230   41.001   1.0840   43.791   2.0122   37.743   2.3501   66.123   1.5215   61.358   1.9150 4.764580 2.445910 
1 1 1   -6   21   26 o   52.779   1.2695   28.003   0.9400   33.088   1.9354   23.200   1.8278   57.459   1.6841   48.098   1.9001 9.360653 2.539030 
1 1 1   -6   21   27 o   30.586   1.7141   9.4112   0.7381   8.1285   1.4316   10.777   1.5237   28.427   2.5179   32.746   2.3266 -4.318501 3.428258 
1 1 1   -6   21   28 f   21.607   2.7146   4.8990   0.7890   5.4620   1.4531   4.2301   1.7265   23.245   3.1255   19.968   4.4394 3.276939 5.429293 
1 1 1   -6   21   29 o   86.498   1.3590   75.074   1.6605   72.250   3.2041   78.112   3.4468   84.818   1.8888   88.178   1.9544 -3.360046 2.717983 
1 1 1   -6   21   30 o   57.152   1.3798   32.857   1.0977   32.975   1.9937   32.714   2.4422   57.298   1.7398   57.007   2.1421 0.2915192 2.759581 
1 1 1   -6   21   31 o   41.911   1.4729   17.681   0.8649   17.443   1.5974   17.962   1.8862   41.628   1.9187   42.194   2.2351 -0.5659409 2.945716 
1 1 1   -6   21   32 o   68.612   1.4777   47.999   1.4121   54.086   2.7095   41.374   2.9491   73.270   1.8490   63.953   2.3057 9.317524 2.955494 
1 1 1   -6   21   33 o   19.093   3.0221   4.0527   0.8230   5.4313   1.5053   2.3900   1.8155   22.979   3.2753   15.208   5.0798 7.771385 6.044166 
1 1 1   -6   21   34 o   56.476   1.6259   32.451   1.2788   32.956   2.3378   31.841   2.8232   57.052   2.0488   55.900   2.5252 1.152363 3.251813 
1 1 1   -6   21   35 f   32.740   2.2126   11.030   1.0201   9.9226   1.9046   12.306   2.1965   30.998   3.0722   34.481   3.1851 -3.482641 4.425243 
1 1 1   -6   21   36 o   45.868   1.7264   21.381   1.1085   19.363   2.0029   23.882   2.4822   43.527   2.3008   48.209   2.5744 -4.682404 3.452715 
1 1 1   -6   21   37 o   11.592   3.3332   0.8204   0.8615   1.1551   1.5667   0.4116   1.9139   11.855   4.6058   11.328   4.8195 0.5261698 6.666404 
1 1 1   -6   21   38 o   16.690   3.7693   3.1311   0.9611   2.2979   1.5821   4.4206   2.4484   14.361   4.7419   19.019   5.8604 -4.658389 7.538601 
1 1 1   -6   21   39 o   18.583   3.6350   3.9429   0.9276   2.9276   1.4746   5.6648   2.5006   15.873   4.4608   21.294   5.7406 -5.421292 7.269998 
1 1 1   -6   21   40 o   27.928   2.5684   8.3462   0.9953   6.3037   1.7541   11.025   2.3009   24.039   3.6484   31.816   3.6160 -7.776320 5.136763 
1 1 1   -6   21   41 o   39.304   1.9649   16.650   1.0416   18.211   1.8463   14.629   2.3900   41.873   2.2046   36.735   3.2531 5.138710 3.929723 
1 1 1   -6   22    1 o  128.213   2.3056  164.490   4.1705  164.527   8.0210  164.450   8.6876  128.231   3.1275  128.195   3.3884 0.3634644E-01 4.611191 
1 1 1   -6   22    2 f   19.263   2.8918   3.9885   0.8180   6.4205   1.5698   1.3425   1.7080   25.331   3.0985   13.194   4.8836 12.13776 5.783579 
1 1 1   -6   22    3 o  199.281   2.5861  397.484   7.2873  393.511   14.660  401.412   14.491  198.289   3.6965  200.273   3.6177 -1.984283 5.172240 
1 1 1   -6   22    4 o  154.218   2.3302  235.417   4.9879  261.326   11.560  215.753   8.7736  161.591   3.5769  146.844   2.9874 14.74684 4.660344 
1 1 1   -6   22    5 o  128.616   1.3350  165.232   2.3368  164.042   4.0212  166.883   5.5787  128.068   1.5700  129.163   2.1596 -1.095139 2.669927 
1 1 1   -6   22    6 o  119.335   1.3181  140.343   2.1897  181.279   4.9859  108.285   3.9045  134.624   1.8518  104.047   1.8763 30.57637 2.636218 
1 1 1   -6   22    7 o  134.969   1.4981  184.237   2.6375  191.164   4.3407  173.510   6.7215  138.249   1.5699  131.690   2.5520 6.559158 2.996237 
1 1 1   -6   22    8 o  176.430   2.1261  313.047   5.0456  320.050   8.6016  303.111   12.205  178.854   2.4046  174.007   3.5071 4.847076 4.252264 
1 1 1   -6   22    9 o  199.356   2.2797  392.562   5.5572  380.968   8.4173  415.091   16.355  195.138   2.1567  203.573   4.0171 -8.434738 4.559423 
1 1 1   -6   22   10 o  152.810   1.8918  235.084   3.5141  238.154   5.3699  229.272   10.168  154.297   1.7401  151.324   3.3598 2.972961 3.783671 
1 1 1   -6   22   11 o   50.857   1.2696   26.962   0.8492   32.026   1.5022   20.377   1.9538   56.585   1.3274   45.128   2.1647 11.45724 2.539279 
1 1 1   -6   22   12 f   19.484   1.6148   3.6225   0.4212   2.8969   0.6758   4.8230   1.1182   17.016   1.9859   21.952   2.5469 -4.936420 3.229608 
1 1 1   -6   22   13 o  273.117   2.9828  737.624   10.352  710.273   16.180  786.207   28.742  266.342   3.0375  279.892   5.1344 -13.54944 5.965614 
1 1 1   -6   22   14 o   68.133   1.2826   44.850   1.1135   40.609   1.7172   52.672   3.1672   63.716   1.3476   72.550   2.1828 -8.833923 2.565241 
1 1 1   -6   22   15 o  145.871   1.6003  212.829   3.2942  209.891   6.3222  216.026   6.8782  144.825   2.1827  146.918   2.3408 -2.093399 3.200573 
1 1 1   -6   22   16 o  172.980   2.0433  295.679   4.8732  270.769   8.4265  329.843   11.557  164.475   2.5616  181.486   3.1839 -17.01181 4.086502 
1 1 1   -6   22   17 o  258.818   3.4047   0.0000   0.0000  ?   ?   671.139   17.624  ?   ?   258.818   3.4047      ?      ? 
1 1 1   -6   22   18 o   46.425   1.2723   21.805   0.8214   24.579   1.5667   18.748   1.7265   49.566   1.5804   43.283   1.9944 6.282337 2.544665 
1 1 1   -6   22   19 o  138.106   2.4713   0.0000   0.0000  ?   ?   190.968   6.8260  ?   ?   138.106   2.4713      ?      ? 
1 1 1   -6   22   20 o  127.866   1.5293  163.598   2.7636  159.732   5.3821  167.679   5.6801  126.316   2.1304  129.416   2.1945 -3.099937 3.058527 
1 1 1   -6   22   21 o   53.407   2.0305   0.0000   0.0000  ?   ?    28.557   2.1688  ?   ?    53.407   2.0305      ?      ? 
1 1 1   -6   22   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   22   23 o   43.198   1.1609   18.723   0.7071   19.836   1.3885   17.569   1.4408   44.511   1.5598   41.885   1.7199 2.626228 2.321860 
1 1 1   -6   22   24 o   32.703   1.6054   10.724   0.7382   9.0593   1.4162   12.537   1.5421   30.049   2.3565   35.357   2.1808 -5.308281 3.210723 
1 1 1   -6   22   25 o   47.359   1.3147   22.392   0.8590   30.741   1.9016   15.514   1.5667   55.386   1.7166   39.331   1.9917 16.05511 2.629406 
1 1 1   -6   22   26 o   55.415   1.2195   30.811   0.9546   32.410   1.9046   29.205   1.9139   56.861   1.6748   53.969   1.7731 2.891682 2.439041 
1 1 1   -6   22   27 o   48.936   1.4409   24.620   0.9408   27.347   1.6404   20.954   2.2057   52.230   1.5704   45.642   2.4163 6.587521 2.881778 
1 1 1   -6   22   28 o   51.335   1.3929   26.327   0.9925   25.227   1.7633   27.743   2.2702   50.138   1.7585   52.532   2.1608 -2.393661 2.785893 
1 1 1   -6   22   29 o   34.067   1.7932   11.253   0.8183   9.4065   1.3210   14.260   2.1504   30.575   2.1602   37.558   2.8628 -6.983150 3.586335 
1 1 1   -6   22   30 o   74.956   1.3983   56.514   1.4810   60.199   3.0167   52.961   2.9092   77.362   1.9497   72.550   2.0050 4.811546 2.796663 
1 1 1   -6   22   31 o   19.509   2.9600   4.1426   0.7677   4.7585   1.2902   3.2379   1.8954   21.632   2.9823   17.385   5.1140 4.246393 5.920074 
1 1 1   -6   22   32 o   53.783   1.4698   29.288   1.0973   29.891   1.9907   28.548   2.4453   54.461   1.8276   53.104   2.3024 1.356918 2.939543 
1 1 1   -6   22   33 o   38.588   1.7018   15.145   0.9196   12.168   1.7572   18.414   1.9292   34.571   2.5414   42.606   2.2640 -8.034649 3.403615 
1 1 1   -6   22   34 o   36.688   2.1297   13.916   1.0848   14.555   1.9907   13.151   2.3839   37.737   2.6375   35.638   3.3445 2.099068 4.259382 
1 1 1   -6   22   35 o   21.384   2.7685   4.8590   0.7874   4.6080   1.3455   5.2132   1.8985   21.078   3.1919   21.690   4.5245 -0.6129093 5.537079 
1 1 1   -6   22   36 o   8.6118   2.8791  -2.3050   0.9667  -0.8141   1.8155  -4.0028   2.0675   9.5288   4.3350   7.6949   3.7899 1.833899 5.758144 
1 1 1   -6   22   37 o   36.106   2.0148   13.406   1.0194   11.637   1.8463   15.587   2.2764   33.516   2.7543   38.697   2.9413 -5.180260 4.029545 
1 1 1   -6   22   38 o   16.458   3.6114   2.9983   0.8397   2.3777   1.2780   4.1871   2.4484   14.482   4.1798   18.434   5.8904 -3.951887 7.222730 
1 1 1   -6   22   39 o   12.656   3.4475   1.4683   0.8865   1.9384   1.5206   0.8110   2.1258   13.259   4.6388   12.052   5.1013 1.207433 6.895019 
1 1 1   -6   22   40 o   36.209   2.0996   13.961   1.0561   14.125   1.9200   13.759   2.3470   36.688   2.6166   35.730   3.2844 0.9584122 4.199255 
1 1 1   -6   22   41 o   29.532   2.6195   9.8576   1.0548   12.015   2.0398   7.5479   2.1842   33.418   3.0519   25.646   4.2584 7.772535 5.239077 
1 1 1   -6   23    1 o   92.450   1.7598   85.514   2.2979   79.218   4.5158   92.037   4.6787   88.985   2.5374   95.916   2.4389 -6.931747 3.519500 
1 1 1   -6   23    2 o  179.263   2.6681  321.567   6.7622  312.616   13.277  330.857   13.781  176.723   3.7565  181.804   3.7901 -5.081299 5.336282 
1 1 1   -6   23    3 o   65.702   1.7017   43.004   1.5710   36.022   2.9430   50.998   3.3700   60.006   2.4522   71.399   2.3600 -11.39320 3.403378 
1 1 1   -6   23    4 o   77.729   1.6010   60.404   1.7583   56.531   3.4283   64.481   3.6096   75.172   2.2803   80.285   2.2480 -5.112617 3.202084 
1 1 1   -6   23    5 o  201.571   1.9532  407.529   5.2376  411.433   8.7490  401.707   13.050  202.800   2.1571  200.341   3.2569 2.459137 3.906451 
1 1 1   -6   23    6 o   94.940   1.2630   84.448   1.5331   69.114   2.3286  114.005   4.4882   83.128   1.4006  106.752   2.1021 -23.62482 2.526009 
1 1 1   -6   23    7 o  190.933   2.1208  366.069   5.1757  369.537   8.2545  360.241   13.876  192.190   2.1475  189.677   3.6579 2.513626 4.241648 
1 1 1   -6   23    8 o   44.340   1.0042   19.253   0.5846   17.876   0.9370   21.538   1.5544   42.277   1.1081   46.402   1.6750 -4.124680 2.008339 
1 1 1   -6   23    9 o  180.871   2.1054  325.294   4.7867  319.718   7.4496  335.318   13.391  178.763   2.0837  182.979   3.6591 -4.216095 4.210788 
1 1 1   -6   23   10 o  241.499   2.6249  580.362   8.0135  570.264   12.537  598.253   22.211  238.704   2.6260  244.293   4.5459 -5.588562 5.249856 
1 1 1   -6   23   11 o   34.991   1.0644   11.755   0.4869   10.193   0.7649   14.491   1.3394   31.923   1.1981   38.059   1.7596 -6.135653 2.128764 
1 1 1   -6   23   12 o  166.460   2.1380  276.974   4.4060  275.875   6.7953  279.002   12.531  166.047   2.0462  166.872   3.7546 -0.8253479 4.275938 
1 1 1   -6   23   13 o   28.354   1.6034   6.9341   0.5623   3.7478   0.8172   13.965   1.8033   19.353   2.1112   37.354   2.4137 -18.00120 3.206739 
1 1 1   -6   23   14 o   50.288   1.1781   25.592   0.7927   26.895   1.3548   23.753   1.9108   51.854   1.3063   48.723   1.9609 3.131420 2.356160 
1 1 1   -6   23   15 o  233.604   2.7200  544.599   7.9816  538.822   12.442  554.938   22.266  232.008   2.6813  235.201   4.7334 -3.192535 5.440044 
1 1 1   -6   23   16 o  294.806   3.3516  880.632   13.388  925.227   23.341  820.641   31.399  303.823   3.8412  285.790   5.4934 18.03287 6.703134 
1 1 1   -6   23   17 o  128.929   2.1778   0.0000   0.0000  ?   ?   166.370   5.6156  ?   ?   128.929   2.1778      ?      ? 
1 1 1   -6   23   18 o  166.129   1.8337  275.759   4.2806  267.565   7.9657  285.278   9.2529  163.479   2.4363  168.778   2.7411 -5.298569 3.667338 
1 1 1   -6   23   19 o  147.604   1.6054  218.106   3.3449  217.700   6.4573  218.542   6.9396  147.467   2.1894  147.740   2.3486 -0.2728424 3.210832 
1 1 1   -6   23   20 o  113.285   2.3050   0.0000   0.0000  ?   ?   128.520   5.2224  ?   ?   113.285   2.3050      ?      ? 
1 1 1   -6   23   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   23   22 o   15.449   2.9450   2.4387   0.6508   1.9415   1.1520   3.0843   1.4961   13.740   3.9694   17.157   4.3515 -3.417588 5.890016 
1 1 1   -6   23   23 o  144.925   2.4080  210.684   6.9796  210.684   6.9796  ?   ?   144.925   2.4080  ?   ?       ?      ? 
1 1 1   -6   23   24 o   47.256   1.2856   21.530   0.8068   18.395   1.2902   26.763   2.1535   42.856   1.5053   51.656   2.0844 -8.799873 2.571155 
1 1 1   -6   23   25 o   59.377   1.2679   35.677   1.0482   39.466   1.9876   31.448   2.2180   62.760   1.5835   55.993   1.9806 6.767689 2.535770 
1 1 1   -6   23   26 o   16.553   2.9059   2.8910   0.6841   3.5174   1.3885   2.2825   1.3486   18.281   3.9115   14.826   4.2986 3.455240 5.811866 
1 1 1   -6   23   27 o   44.020   1.3993   19.425   0.8629   19.916   1.8893   19.013   1.5882   44.517   2.1220   43.524   1.8245 0.9931755 2.798520 
1 1 1   -6   23   28 o   33.091   1.5759   11.119   0.7273   9.1054   1.4653   13.102   1.4438   30.070   2.4365   36.112   1.9991 -6.041714 3.151711 
1 1 1   -6   23   29 o   60.480   1.4178   36.728   1.2021   36.013   2.2211   37.571   2.6204   59.864   1.8551   61.095   2.1445 -1.230663 2.835557 
1 1 1   -6   23   30 o   8.3647   2.6811  -0.8764   0.6780  -0.0584   1.5268  -1.5299   1.2196   9.9015   4.2612   6.8279   3.2549 3.073571 5.362122 
1 1 1   -6   23   31 o   43.984   1.6842   19.531   1.0434   18.761   1.9630   20.404   2.2272   43.082   2.2782   44.885   2.4810 -1.803036 3.368317 
1 1 1   -6   23   32 o   45.611   1.6715   20.986   1.0253   20.499   1.7234   21.701   2.5313   45.070   1.9119   46.151   2.7424 -1.080643 3.343097 
1 1 1   -6   23   33 o   56.950   1.3601   32.812   1.0929   33.820   2.1289   31.749   2.2456   57.875   1.8392   56.025   2.0041 1.849968 2.720168 
1 1 1   -6   23   34 o   46.890   1.6484   22.502   1.0688   23.418   1.9354   21.372   2.3869   48.068   2.0132   45.712   2.6108 2.355431 3.296852 
1 1 1   -6   23   35 o   21.597   2.7515   5.0548   0.8120   5.6310   1.5606   4.4298   1.6927   23.220   3.3604   19.974   4.3578 3.246046 5.502955 
1 1 1   -6   23   36 o   22.152   2.6295   5.2310   0.7994   4.2639   1.4561   6.4082   1.7725   19.715   3.8296   24.589   3.6043 -4.874508 5.258968 
1 1 1   -6   23   37 f   28.588   2.6379   8.7590   0.9942   8.8781   1.6558   8.5801   2.4883   29.222   2.8332   27.955   4.4506 1.266996 5.275853 
1 1 1   -6   23   38 f   16.844   3.8941   3.3627   1.0540   2.8140   1.8893   4.0550   2.3839   15.556   5.1819   18.132   5.8142 -2.575303 7.788247 
1 1 1   -6   23   39 o   17.831   3.8399   3.9935   1.0604   4.2701   1.9876   3.6772   2.2733   18.590   5.1643   17.072   5.6842 1.518122 7.679831 
1 1 1   -6   23   40 o   30.733   2.4927   10.351   1.0782   10.153   2.0337   10.574   2.2948   30.571   3.3262   30.896   3.7137 -0.3257580 4.985462 
1 1 1   -6   23   41 o   13.599   4.0177   1.7156   1.2375   1.8217   1.9814   1.5391   3.2963   13.131   5.1622   14.066   6.1579 -0.9353771 8.035404 
1 1 1   -6   24    1 o   61.127   1.6468   37.478   1.4166   35.457   2.9399   39.358   2.7341   59.530   2.4693   62.723   2.1795 -3.193317 3.293524 
1 1 1   -6   24    2 o  187.121   2.6438  351.145   6.9777  333.975   14.273  367.568   13.652  182.628   3.9075  191.614   3.5624 -8.986206 5.287645 
1 1 1   -6   24    3 o   50.695   1.5854   25.390   1.1139   28.527   2.6020   23.043   1.9476   53.396   2.4365   47.994   2.0290 5.401684 3.170732 
1 1 1   -6   24    4 o  146.384   2.3104  214.281   4.7782  227.752   9.8734  201.649   9.2590  150.837   3.2729  141.931   3.2618 8.906265 4.620702 
1 1 1   -6   24    5 o   77.115   0.9954   54.911   0.9467   45.032   1.3916   75.934   2.9614   67.103   1.0369   87.127   1.6995 -20.02464 1.990838 
1 1 1   -6   24    6 o   85.566   1.0819   73.371   1.2996   86.600   2.6880   60.988   2.5160   93.049   1.4444   78.084   1.6111 14.96432 2.163752 
1 1 1   -6   24    7 o   60.003   0.9664   36.284   0.8064   45.490   1.6650   27.639   1.5636   67.441   1.2344   52.566   1.4873 14.87456 1.932857 
1 1 1   -6   24    8 o  159.391   1.8184  254.238   3.6937  254.208   5.8552  254.291   10.005  159.408   1.8366  159.374   3.1390 0.3384399E-01 3.636793 
1 1 1   -6   24    9 o   92.149   1.3431   87.527   1.6440   99.653   2.8815   71.421   3.8277   99.813   1.4435   84.484   2.2653 15.32904 2.686136 
1 1 1   -6   24   10 o   41.144   1.2114   16.445   0.6590   14.718   1.0568   19.308   1.7510   38.359   1.3775   43.929   1.9930 -5.569702 2.422725 
1 1 1   -6   24   11 o  195.177   2.3944  383.350   6.2985  391.855   10.770  371.371   15.170  197.851   2.7218  192.502   3.9401 5.349152 4.788816 
1 1 1   -6   24   12 o  295.945   3.1009  874.915   11.671  865.462   18.404  891.300   31.900  293.974   3.1303  297.916   5.3538 -3.941406 6.201749 
1 1 1   -6   24   13 o   47.118   1.3097   21.900   0.8187   20.739   1.3363   23.737   2.1135   45.533   1.4674   48.704   2.1698 -3.170963 2.619410 
1 1 1   -6   24   14 o  320.047   3.4852  1037.08   14.285  1064.92   22.969  991.284   37.779  326.047   3.5224  314.047   6.0149 11.99936 6.970408 
1 1 1   -6   24   15 o  158.228   3.3336  250.792   10.549  250.792   10.549  ?   ?   158.228   3.3336  ?   ?       ?      ? 
1 1 1   -6   24   16 o   90.202   1.1823   80.383   1.4774   73.009   2.5805   90.258   3.4560   85.428   1.5103   94.976   1.8194 -9.548309 2.364595 
1 1 1   -6   24   17 o  172.182   1.8493  295.513   4.4709  277.914   8.2330  316.428   9.7843  166.610   2.4707  177.755   2.7522 -11.14491 3.698525 
1 1 1   -6   24   18 o  180.337   1.9472  325.311   4.9490  316.984   9.3757  334.620   10.482  177.908   2.6350  182.765   2.8675 -4.857178 3.894339 
1 1 1   -6   24   19 o   31.391   1.4002   9.8743   0.6198   10.113   1.1981   9.6184   1.2841   31.786   1.8846   30.996   2.0714 0.7899647 2.800381 
1 1 1   -6   24   20 o  170.171   1.8583  290.190   4.4628  290.196   8.6047  290.184   9.2713  170.186   2.5280  170.156   2.7244 0.3028870E-01 3.716585 
1 1 1   -6   24   21 o   71.847   2.3944   51.742   3.4406   51.742   3.4406  ?   ?    71.847   2.3944  ?   ?       ?      ? 
1 1 1   -6   24   22 o   75.402   1.7784   56.946   2.6819   56.946   2.6819  ?   ?    75.402   1.7784  ?   ?       ?      ? 
1 1 1   -6   24   23 o   42.882   1.3276   18.275   0.7988   16.134   1.4561   20.877   1.7695   40.126   1.8144   45.639   1.9386 -5.512161 2.655219 
1 1 1   -6   24   24 f  141.575   1.6473  201.308   3.2906  203.406   6.3560  199.056   6.8229  142.363   2.2323  140.787   2.4231 1.575790 3.294661 
1 1 1   -6   24   25 f   34.463   1.4067   11.890   0.6824   13.766   1.4408   10.202   1.2964   37.041   1.9448   31.884   2.0330 5.157711 2.813415 
1 1 1   -6   24   26 o   72.858   1.3210   53.320   1.3589   55.182   2.6696   51.388   2.7679   74.164   1.7998   71.551   1.9342 2.612854 2.642009 
1 1 1   -6   24   27 o   24.203   2.3790   5.9180   0.8028   5.7723   1.4531   6.0979   1.7940   23.900   3.0399   24.507   3.6602 -0.6073799 4.757980 
1 1 1   -6   24   28 o   38.802   1.7054   15.259   0.9212   16.122   1.7080   14.248   1.9999   40.032   2.1333   37.572   2.6614 2.460533 3.410866 
1 1 1   -6   24   29 o   30.712   1.9038   9.2526   0.7932   5.8583   1.3486   14.100   1.9261   24.061   2.8025   37.363   2.5776 -13.30179 3.807608 
1 1 1   -6   24   30 o   82.702   1.5922   69.081   1.8445   69.513   3.4253   68.576   3.9967   83.045   2.0623   82.359   2.4264 0.6862411 3.184391 
1 1 1   -6   24   31 o   15.772   3.0000   2.6894   0.6828   3.0321   1.1858   2.2241   1.6097   16.853   3.6222   14.691   4.7832 2.161867 5.999913 
1 1 1   -6   24   32 o   58.475   1.4293   34.597   1.1786   34.984   2.2671   34.179   2.4545   58.846   1.9263   58.105   2.1121 0.7406082 2.858667 
1 1 1   -6   24   33 o   59.385   1.5943   35.882   1.3322   37.104   2.5528   34.548   2.7863   60.501   2.1097   58.269   2.3909 2.232410 3.188629 
1 1 1   -6   24   34 o   17.821   3.5991   3.5684   0.9522   3.4437   1.8862   3.6956   1.9231   17.526   5.0844   18.115   5.0953 -0.5892696 7.198146 
1 1 1   -6   24   35 o   24.463   2.8647   6.4904   0.9625   6.8260   1.8555   6.1286   1.9999   25.422   3.6494   23.504   4.4168 1.917643 5.729382 
1 1 1   -6   24   36 o   24.257   2.8715   6.5952   0.9136   7.6800   1.6589   5.2654   2.0337   27.108   3.0598   21.407   4.8600 5.701273 5.742995 
1 1 1   -6   24   37 o   22.536   3.3377   5.8595   1.0249   6.0119   1.9261   5.6863   2.1903   23.084   4.3318   21.989   5.0791 1.094782 6.675466 
1 1 1   -6   24   38 o   13.424   3.5147   1.8670   0.8775   2.0613   1.9292   1.7050   1.6097   13.958   5.1854   12.891   4.7460 1.067718 7.029475 
1 1 1   -6   24   39 o   11.715   3.1653   0.6355   0.8493   2.7034   1.7541  -1.3056   1.6466   15.137   4.9931   8.2941   3.8919 6.842659 6.330684 
1 1 1   -6   24   40 o   35.746   2.1050   13.505   1.0473   15.520   2.4146   11.962   1.8493   37.899   3.1855   33.592   2.7527 4.307411 4.210083 
1 1 1   -6   25    1 o   67.362   1.3770   46.244   1.0827   47.846   1.6189   43.008   3.2686   69.166   1.1703   65.559   2.4929 3.607246 2.753930 
1 1 1   -6   25    2 o   98.993   1.8557   97.857   2.5925   89.432   4.9551  107.102   5.4374   94.534   2.6208  103.452   2.6280 -8.918159 3.711489 
1 1 1   -6   25    3 o   86.547   1.8168   73.280   2.1784   59.071   3.7693   92.734   5.1610   76.833   2.4530   96.261   2.6807 -19.42825 3.633617 
1 1 1   -6   25    4 o  165.718   2.6024  274.135   6.0764  256.776   11.406  293.926   13.004  160.130   3.5616  171.306   3.7955 -11.17606 5.204871 
1 1 1   -6   25    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   25    6 o   36.262   0.7863   12.268   0.3601   10.079   0.5407   16.632   1.0783   31.746   0.8515   40.778   1.3221 -9.031485 1.572625 
1 1 1   -6   25    7 o  174.875   1.8816  301.693   4.2235  289.106   6.6570  323.540   11.554  169.992   1.9580  179.759   3.2137 -9.767822 3.763202 
1 1 1   -6   25    8 o  110.411   1.3803  122.297   2.0387  123.709   3.4345  120.235   5.0166  111.208   1.5442  109.615   2.2883 1.592758 2.760556 
1 1 1   -6   25    9 o  145.057   1.7716  207.147   3.1992  198.906   4.9029  222.622   9.2068  141.005   1.7386  149.109   3.0873 -8.104050 3.543127 
1 1 1   -6   25   10 o  123.436   1.5881  154.167   2.5839  160.601   4.3131  144.553   6.4451  126.702   1.7021  120.169   2.6817 6.533653 3.176214 
1 1 1   -6   25   11 o  220.622   2.4239  488.296   6.9067  490.475   11.118  484.721   18.235  221.362   2.5112  219.881   4.1466 1.481308 4.847748 
1 1 1   -6   25   12 o  211.039   2.7876  445.891   11.766  445.891   11.766  ?   ?   211.039   2.7876  ?   ?       ?      ? 
1 1 1   -6   25   13 o   86.900   1.7063   72.361   1.8734   64.288   2.8539   87.785   5.4528   80.162   1.7801   93.638   2.9116 -13.47630 3.412668 
1 1 1   -6   25   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   25   15 o  176.790   2.1114  314.553   4.7955  319.110   7.7015  307.034   12.709  178.562   2.1565  175.018   3.6307 3.544327 4.222889 
1 1 1   -6   25   16 o  221.804   2.4436  500.865   7.1548  531.572   12.055  456.026   17.603  230.408   2.6159  213.201   4.1282 17.20726 4.887200 
1 1 1   -6   25   17 o  250.727   2.4774  628.900   8.7561  601.657   16.549  659.512   18.595  244.995   3.3774  256.458   3.6253 -11.46259 4.954755 
1 1 1   -6   25   18 o  106.837   1.9409  114.248   4.1472  114.248   4.1472  ?   ?   106.837   1.9409  ?   ?       ?      ? 
1 1 1   -6   25   19 o   44.293   1.3280   19.559   0.7880   19.225   1.3179   20.057   1.9599   43.831   1.5034   44.754   2.1897 -0.9225121 2.656084 
1 1 1   -6   25   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   25   21 o   78.958   1.2721   62.269   1.3885   61.065   2.4576   63.833   3.1918   78.098   1.5734   79.819   1.9994 -1.721191 2.544255 
1 1 1   -6   25   22 o  113.457   1.5860  129.189   2.5420  135.125   5.0565  123.187   5.1118  116.089   2.1779  110.824   2.3063 5.264420 3.172055 
1 1 1   -6   25   23 o   51.947   1.1791   27.071   0.8597   32.158   1.7879   22.361   1.6558   56.658   1.5778   47.236   1.7527 9.421665 2.358253 
1 1 1   -6   25   24 o   77.059   1.3676   58.449   1.4596   50.157   2.5283   69.774   3.4529   70.730   1.7872   83.387   2.0704 -12.65693 2.735115 
1 1 1   -6   25   25 o   13.451   3.1399   1.5966   0.7282   0.5929   1.3425   2.7863   1.5913   10.584   4.2211   16.318   4.6496 -5.733857 6.279809 
1 1 1   -6   25   26 o   74.828   1.3342   56.400   1.3934   58.337   2.5805   54.126   3.0290   76.258   1.6919   73.397   2.0634 2.860817 2.668402 
1 1 1   -6   25   27 o  120.065   1.4674  145.024   2.4845  148.255   4.8015  141.561   5.1487  121.480   1.9763  118.650   2.1697 2.830132 2.934827 
1 1 1   -6   25   28 o   16.736   2.3972   2.9454   0.5442   3.2502   0.9769   2.5620   1.2288   17.934   2.7236   15.537   3.9456 2.396568 4.794314 
1 1 1   -6   25   29 o   53.473   1.3369   28.641   0.9926   27.660   1.7695   29.894   2.2610   52.467   1.6863   54.478   2.0751 -2.010277 2.673892 
1 1 1   -6   25   30 o   51.922   1.4050   27.096   1.0289   25.092   1.9476   29.341   2.1811   49.900   1.9516   53.944   2.0217 -4.044235 2.809933 
1 1 1   -6   25   31 o   29.488   2.0986   8.8443   0.8582   8.5524   1.5268   9.2191   1.9599   29.001   2.6323   29.976   3.2692 -0.9745731 4.197210 
1 1 1   -6   25   32 o   60.481   1.3955   36.857   1.1900   33.586   2.2456   40.544   2.5313   57.645   1.9478   63.318   1.9989 -5.672482 2.790982 
1 1 1   -6   25   33 o   24.498   2.7497   6.6148   0.8603   5.1548   1.9968   7.7199   1.5114   21.548   4.7605   27.447   2.7533 -5.898712 5.499419 
1 1 1   -6   25   34 o   32.629   2.4374   11.180   1.0940   11.600   1.9599   10.651   2.4760   33.522   2.9233   31.737   3.9009 1.785604 4.874722 
1 1 1   -6   25   35 o   45.366   1.8890   21.039   1.1835   19.716   2.0675   22.810   2.7679   43.868   2.3565   46.865   2.9530 -2.997101 3.777998 
1 1 1   -6   25   36 o   20.530   2.9034   4.5229   0.8200   3.1949   1.4346   6.2945   1.9139   16.851   4.2538   24.209   3.9528 -7.358509 5.806800 
1 1 1   -6   25   37 o   26.766   2.6024   7.7216   0.9813   7.9718   2.0828   7.4987   1.8555   27.085   3.8449   26.447   3.5080 0.6386833 5.204732 
1 1 1   -6   25   38 o   24.490   2.6409   6.6656   0.8753   5.0842   1.6927   8.3589   1.8125   21.062   4.1665   27.918   3.2461 -6.855478 5.281709 
1 1 1   -6   25   39 o   13.549   3.6012   1.8430   0.9535   2.9952   2.0890   0.8755   1.7541   15.699   5.4422   11.398   4.7177 4.300384 7.202390 
1 1 1   -6   25   40 o   12.018   3.2905   0.7016   0.9495  -1.6558   2.0091   2.8140   1.8002   8.8877   4.2099   15.148   5.0583 -6.260638 6.580955 
1 1 1   -6   26    1 o   57.631   1.4401   36.866   0.9880   47.306   1.6650   21.630   2.4299   68.773   1.2105   46.489   2.6134 22.28380 2.880179 
1 1 1   -6   26    2 o  182.195   2.7551  328.227   6.9485  297.707   12.110  369.316   16.303  172.417   3.5118  191.973   4.2462 -19.55553 5.510248 
1 1 1   -6   26    3 o   87.858   1.7900   77.400   2.2172   84.646   4.4452   70.189   4.4237   91.971   2.4166   83.744   2.6412 8.227089 3.579929 
1 1 1   -6   26    4 o  145.294   2.2663  210.311   4.6355  233.982   10.012  189.902   8.6323  152.865   3.2747  137.723   3.1339 15.14241 4.532664 
1 1 1   -6   26    5 o  262.980   2.7084  692.216   14.245  692.216   14.245  ?   ?   262.980   2.7084  ?   ?       ?      ? 
1 1 1   -6   26    6 o  165.183   1.7347  270.822   3.7907  262.576   6.2054  283.767   9.7413  162.003   1.9152  168.363   2.8930 -6.359039 3.469473 
1 1 1   -6   26    7 o   60.174   0.9950   36.514   0.8255   38.673   1.4930   33.844   1.8463   62.182   1.2005   58.166   1.5871 4.015991 1.989977 
1 1 1   -6   26    8 o   83.266   1.2101   65.035   1.2391   55.769   1.8309   84.437   3.8339   74.671   1.2260   91.862   2.0868 -17.19070 2.420249 
1 1 1   -6   26    9 o   84.133   1.2039   71.626   1.3761   76.146   2.4207   65.673   3.1887   87.249   1.3873   81.016   1.9680 6.233177 2.407773 
1 1 1   -6   26   10 o   72.434   1.2350   52.713   1.1633   53.444   1.8924   51.548   3.0198   73.096   1.2944   71.773   2.1037 1.322815 2.470039 
1 1 1   -6   26   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   26   12 o  140.580   1.9247  192.803   3.4011  180.296   5.2193  216.198   9.7628  134.238   1.9441  146.922   3.3224 -12.68394 3.849407 
1 1 1   -6   26   13 o  130.267   1.7702  167.838   2.9014  162.671   4.5005  177.211   8.1654  127.511   1.7647  133.022   3.0692 -5.510597 3.540360 
1 1 1   -6   26   14 o  261.753   2.8480  681.424   9.4437  666.104   14.782  708.523   26.149  257.900   2.8659  265.605   4.9225 -7.704651 5.696016 
1 1 1   -6   26   15 o  154.274   1.9856  235.007   3.8445  226.587   5.9412  250.445   10.893  150.472   1.9742  158.075   3.4456 -7.603165 3.971101 
1 1 1   -6   26   16 f  160.585   2.1927  253.872   4.1705  245.290   6.1624  271.841   12.902  156.555   1.9681  164.615   3.9190 -8.060654 4.385400 
1 1 1   -6   26   17 o  155.345   2.0607  239.134   3.9270  233.122   5.9720  250.678   11.468  152.613   1.9566  158.078   3.6273 -5.464905 4.121306 
1 1 1   -6   26   18 o   71.228   1.2405   50.826   1.2476   52.605   2.4515   48.983   2.5405   72.500   1.6907   69.955   1.8158 2.544685 2.481043 
1 1 1   -6   26   19 o  104.545   1.8225  109.883   2.5438  111.299   4.2762  107.806   6.2792  105.423   2.0281  103.666   3.0286 1.757584 3.644918 
1 1 1   -6   26   20 o   18.662   2.4812   4.0039   0.6173   6.0918   1.1213   1.4469   1.3732   24.652   2.2742   12.672   4.4105 11.98026 4.962332 
1 1 1   -6   26   21 o  102.078   1.3556  104.487   1.9546  110.660   3.9137   98.328   3.9045  105.098   1.8619   99.059   1.9708 6.039490 2.711250 
1 1 1   -6   26   22 o  107.168   1.5184  115.360   2.2969  121.928   4.5527  108.672   4.6356  110.263   2.0645  104.073   2.2271 6.190460 3.036779 
1 1 1   -6   26   23 o   58.033   1.2619   33.674   1.0333   31.036   1.9661   36.597   2.1780   55.645   1.7666   60.422   1.8024 -4.776428 2.523785 
1 1 1   -6   26   24 o   93.893   1.3560   87.666   1.7822   79.033   3.2164   98.393   3.9967   88.771   1.8116   99.014   2.0182 -10.24297 2.712040 
1 1 1   -6   26   25 o   31.970   1.5628   10.331   0.6920   10.804   1.2595   9.7536   1.5360   32.808   1.9196   31.133   2.4668 1.674232 3.125670 
1 1 1   -6   26   26 o   77.717   1.3784   60.605   1.5086   59.627   2.8508   61.704   3.2041   77.068   1.8495   78.365   2.0443 -1.296730 2.756829 
1 1 1   -6   26   27 o   26.805   2.2616   7.4399   0.8001   8.0978   1.3640   6.5065   1.9354   28.348   2.4058   25.263   3.8305 3.085043 4.523285 
1 1 1   -6   26   28 o   29.561   2.0038   8.8875   0.8128   9.1607   1.4408   8.5340   1.8647   30.136   2.3904   28.986   3.2166 1.150034 4.007540 
1 1 1   -6   26   29 o   31.693   1.8958   10.106   0.8433   8.4541   1.5544   12.064   1.8432   28.882   2.6910   34.504   2.6710 -5.622515 3.791528 
1 1 1   -6   26   30 o   10.453   3.1683   0.1406   0.7688   0.1966   1.2104   0.0430   2.1074   9.2606   3.8810   11.646   5.0091 -2.385663 6.336602 
1 1 1   -6   26   31 o   55.721   1.5658   31.391   1.2297   33.042   2.6173   29.927   2.3194   57.074   2.2930   54.369   2.1330 2.704891 3.131663 
1 1 1   -6   26   32 o   27.483   2.6565   7.7624   0.9993   7.1178   1.7050   8.6753   2.4146   26.267   3.2455   28.700   4.2066 -2.433758 5.313037 
1 1 1   -6   26   33 o   41.384   1.7973   17.480   1.0503   16.435   2.0152   18.616   2.1934   40.105   2.5124   42.662   2.5707 -2.556980 3.594508 
1 1 1   -6   26   34 o   11.683   3.1769   1.0668   0.7464   1.4193   1.3240   0.6113   1.7111   12.105   4.3191   11.261   4.6602 0.8439245 6.353891 
1 1 1   -6   26   35 o   56.373   1.6170   32.654   1.2797   33.912   2.4299   31.254   2.7034   57.626   2.1084   55.120   2.4522 2.505367 3.233993 
1 1 1   -6   26   36 o   17.656   3.8160   3.5800   1.1536   5.2838   2.1197   1.5452   2.5313   21.258   5.0530   14.053   5.7195 7.205401 7.631931 
1 1 1   -6   26   37 o   15.820   3.4856   2.8790   0.9260   3.8062   1.5667   1.5391   2.2641   18.164   4.3612   13.476   5.4384 4.688086 6.971143 
1 1 1   -6   26   38 o   43.149   2.1413   20.094   1.2395   21.529   2.1596   18.162   2.9092   45.493   2.3736   40.806   3.5647 4.687340 4.282621 
1 1 1   -6   26   39 o   11.886   3.5825   0.6258   1.0989   1.6005   2.0736  -0.4731   2.3378   12.996   5.2212   10.776   4.9069 2.220140 7.165067 
1 1 1   -6   26   40 o   31.271   2.5099   10.887   1.0430   11.108   1.7664   10.568   2.5467   32.291   2.7351   30.251   4.2092 2.039646 5.019833 
1 1 1   -6   27    1 o   59.176   1.4585   36.060   0.9773   37.810   1.4408   32.370   3.0382   61.484   1.1717   56.868   2.6713 4.616528 2.916935 
1 1 1   -6   27    2 o  105.074   2.0223  110.309   2.9921  106.629   5.6248  114.490   6.3928  103.211   2.7249  106.938   2.9890 -3.726425 4.044691 
1 1 1   -6   27    3 o  100.886   1.9639  102.250   2.7851  108.958   5.3791   95.048   5.7754  104.337   2.5777   97.436   2.9637 6.901161 3.927865 
1 1 1   -6   27    4 o  214.738   3.1987  462.426   9.7128  471.840   19.467  453.052   19.384  216.924   4.4871  212.552   4.5599 4.372192 6.397402 
1 1 1   -6   27    5 o   84.896   1.1923   72.087   2.0244   72.087   2.0244  ?   ?    84.896   1.1923  ?   ?       ?      ? 
1 1 1   -6   27    6 f  136.001   1.5058  184.692   2.8749  221.331   6.1041  152.073   5.4344  148.727   2.0521  123.275   2.2042 25.45222 3.011545 
1 1 1   -6   27    7 o   84.942   1.1778   68.785   1.2807   59.569   1.9661   86.007   3.6741   77.172   1.2738   92.713   1.9814 -15.54122 2.355580 
1 1 1   -6   27    8 o   82.198   1.1974   65.539   1.2527   60.085   1.9354   75.547   3.5512   77.506   1.2485   86.890   2.0435 -9.384613 2.394741 
1 1 1   -6   27    9 o  128.656   2.6349  165.694   6.7799  165.694   6.7799  ?   ?   128.656   2.6349  ?   ?       ?      ? 
1 1 1   -6   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   27   12 o   93.592   1.4994   87.783   1.7306   88.074   2.6665   87.245   4.9306   93.832   1.4209   93.352   2.6409 0.4807510 2.998835 
1 1 1   -6   27   13 o   43.763   1.2650   18.773   0.6871   17.861   1.0476   20.512   1.9968   42.256   1.2395   45.270   2.2054 -3.013985 2.529900 
1 1 1   -6   27   14 o  131.043   1.9531  171.873   3.4565  171.393   5.8798  172.557   8.3866  130.854   2.2467  131.233   3.1953 -0.3788757 3.906101 
1 1 1   -6   27   15 o  183.061   2.1906  337.114   5.2261  341.600   8.5217  330.000   13.514  184.723   2.3066  181.399   3.7249 3.323471 4.381217 
1 1 1   -6   27   16 o  203.950   2.3792  421.035   6.2224  433.020   10.024  401.418   16.408  207.947   2.4102  199.953   4.1029 7.994431 4.758420 
1 1 1   -6   27   17 o   57.475   1.4468   31.710   1.0478   28.339   1.5944   38.173   3.0566   53.218   1.4980   61.731   2.4758 -8.513474 2.893656 
1 1 1   -6   27   18 o  143.069   2.0281  204.559   3.6230  202.853   5.6218  207.652   10.190  142.335   1.9748  143.804   3.5430 -1.468796 4.056169 
1 1 1   -6   27   19 o  151.880   1.6668  230.102   3.5494  216.736   6.4942  246.211   7.8274  147.063   2.2080  156.698   2.4976 -9.634964 3.333656 
1 1 1   -6   27   20 o   59.653   1.2058   35.452   0.9873   34.345   1.7142   36.956   2.3286   58.572   1.4633   60.734   1.9170 -2.161938 2.411678 
1 1 1   -6   27   21 o   27.224   1.6382   7.6960   0.5682   8.5217   0.9370   6.4235   1.4438   29.169   1.6061   25.280   2.8556 3.888048 3.276323 
1 1 1   -6   27   22 o   14.364   2.8176   2.0662   0.5871   1.4070   1.0107   2.9798   1.4008   11.902   3.7827   16.826   4.1769 -4.923806 5.635170 
1 1 1   -6   27   23 o   78.748   1.3667   62.214   1.5212   65.283   3.0751   59.210   3.0106   80.674   1.9059   76.823   1.9594 3.850883 2.733426 
1 1 1   -6   27   24 o   32.400   1.7416   10.511   0.7913   9.9287   1.4500   11.210   1.7418   31.429   2.3068   33.371   2.6098 -1.942129 3.483102 
1 1 1   -6   27   25 o   87.505   1.5010   76.903   1.8511   75.740   3.5174   78.195   3.9076   86.828   2.0255   88.183   2.2156 -1.355713 3.001941 
1 1 1   -6   27   26 o   17.772   2.9584   3.3623   0.7373   4.0673   1.4746   2.6573   1.4746   19.662   3.8880   15.882   4.4599 3.780065 5.916745 
1 1 1   -6   27   27 o   77.993   1.5519   61.278   1.7103   64.248   3.4283   58.322   3.4130   79.891   2.1456   76.094   2.2426 3.796585 3.103717 
1 1 1   -6   27   28 o   60.128   1.3615   36.156   1.1512   40.999   2.5068   32.044   2.1289   63.820   1.9639   56.436   1.8861 7.384270 2.722926 
1 1 1   -6   27   29 o   21.189   2.9572   4.7724   0.8509   4.2516   1.5852   5.3760   1.8371   19.936   4.1160   22.443   4.2472 -2.506935 5.914397 
1 1 1   -6   27   30 o   14.529   3.6559   1.9986   0.9314   1.7971   1.6466   2.2610   2.1443   13.700   4.8237   15.359   5.4948 -1.658536 7.311722 
1 1 1   -6   27   31 o   14.211   3.2797   1.8025   0.8620   0.0737   1.7633   3.4560   1.6865   10.696   4.5905   17.726   4.6855 -7.030317 6.559462 
1 1 1   -6   27   32 o   42.237   1.7516   18.236   1.0422   20.122   2.0890   16.358   2.0797   44.462   2.3491   40.011   2.5990 4.451229 3.503299 
1 1 1   -6   27   33 o   14.973   3.5145   2.3470   0.8692   2.7126   1.4346   1.7848   2.2057   15.668   4.3989   14.278   5.4825 1.390723 7.029055 
1 1 1   -6   27   34 o   24.599   2.6992   6.5874   0.8880   7.2622   1.6343   5.7846   1.9446   26.404   3.0948   22.795   4.4233 3.609661 5.398448 
1 1 1   -6   27   35 o   31.633   2.1806   10.512   0.9653   12.319   1.9476   8.7368   1.9139   34.451   2.8267   28.814   3.3210 5.637320 4.361111 
1 1 1   -6   27   36 o   11.498   3.5157   0.3367   1.0244  -0.0092   1.8125   0.7864   2.3562   10.386   4.5564   12.609   5.3554 -2.222735 7.031436 
1 1 1   -6   27   37 f   12.583   3.5938   1.2325   0.9510   1.5514   1.4868   0.6666   2.6388   12.372   4.5607   12.795   5.5553 -0.4232731 7.187547 
1 1 1   -6   27   38 o   21.195   3.5990   5.2947   1.0156   4.5312   1.6620   6.4942   2.6112   19.753   4.3254   22.638   5.7534 -2.884653 7.197967 
1 1 1   -6   27   39 o   17.269   3.6593   3.6152   1.0073   1.9446   1.8186   5.6893   2.2579   13.335   5.0185   21.203   5.3270 -7.867505 7.318620 
1 1 1   -6   28    1 o  169.336   2.1547  288.324   4.1836  290.390   6.1286  283.880   13.182  170.369   1.7986  168.303   3.9161 2.066147 4.309440 
1 1 1   -6   28    2 o   77.024   1.4464   56.628   1.2418   52.580   1.7480   66.558   4.2885   72.505   1.2054   81.542   2.6296 -9.037743 2.892735 
1 1 1   -6   28    3 o  164.473   2.6169  269.868   6.0377  255.430   11.084  287.143   13.262  159.682   3.4706  169.264   3.9175 -9.581894 5.233706 
1 1 1   -6   28    4 f   82.384   1.7733   67.935   2.0612   67.956   3.9659   67.913   4.2916   82.400   2.4065   82.368   2.6051 0.3213501E-01 3.546557 
1 1 1   -6   28    5 o  234.699   2.9077  551.534   13.649  551.534   13.649  ?   ?   234.699   2.9077  ?   ?       ?      ? 
1 1 1   -6   28    6 o   62.562   0.9196   39.504   0.7815   41.426   1.3670   36.938   1.8248   64.357   1.0621   60.766   1.5015 3.591423 1.839129 
1 1 1   -6   28    7 o  105.892   2.1439  112.208   4.5404  112.208   4.5404  ?   ?   105.892   2.1439  ?   ?       ?      ? 
1 1 1   -6   28    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   28    9 o  178.152   2.6391  317.694   9.4034  317.694   9.4034  ?   ?   178.152   2.6391  ?   ?       ?      ? 
1 1 1   -6   28   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   28   11 o   53.430   1.2678   29.020   0.8395   30.155   1.3148   27.015   2.3224   54.907   1.1973   51.954   2.2351 2.952785 2.535591 
1 1 1   -6   28   12 f   79.969   1.4833   58.248   1.3511   49.367   1.8893   80.545   4.7432   70.250   1.3447   89.689   2.6442 -19.43880 2.966507 
1 1 1   -6   28   13 o   58.787   1.3240   35.257   1.0406   38.409   1.8033   30.957   2.4607   61.962   1.4551   55.612   2.2123 6.350201 2.647992 
1 1 1   -6   28   14 o  266.634   2.9567  712.774   10.066  710.575   15.977  716.519   27.209  266.315   2.9997  266.953   5.0961 -0.6382446 5.913468 
1 1 1   -6   28   15 o  136.174   1.8060  184.169   3.0892  180.206   4.7985  191.330   8.6722  134.189   1.7879  138.158   3.1385 -3.969131 3.612064 
1 1 1   -6   28   16 o   25.862   2.7694   8.8473   0.7349   12.595   1.1735   2.5682   1.9661   35.476   1.6539   16.247   5.2862 19.22915 5.538879 
1 1 1   -6   28   17 f  124.003   2.0051  151.496   3.1837  143.963   4.9951  164.736   8.7798  119.900   2.0830  128.106   3.4268 -8.205681 4.010187 
1 1 1   -6   28   18 o  116.333   1.8737  135.660   2.5762  135.512   3.8400  135.960   7.8274  116.342   1.6503  116.324   3.3645 0.1900482E-01 3.747461 
1 1 1   -6   28   19 f   40.468   1.5165   16.360   0.7694   16.220   1.1981   16.610   2.1504   40.252   1.4882   40.684   2.6428 -0.4325562 3.033002 
1 1 1   -6   28   20 o   15.608   2.5006   2.5664   0.5382   2.8355   1.0076   2.2579   1.1551   16.520   3.1625   14.697   3.8743 1.823305 5.001180 
1 1 1   -6   28   21 o   14.705   2.9416   2.1570   0.6521   1.2933   1.1674   3.2502   1.4776   11.843   4.0719   17.567   4.2464 -5.724244 5.883240 
1 1 1   -6   28   22 o   30.848   1.7192   9.4965   0.7420   8.8136   1.3425   10.340   1.6589   29.626   2.2657   32.070   2.5863 -2.443651 3.438358 
1 1 1   -6   28   23 o   90.128   1.4907   79.977   1.8474   70.324   3.1519   93.647   4.4636   83.723   1.8823   96.533   2.3120 -12.81055 2.981331 
1 1 1   -6   28   24 f   37.645   1.5120   14.199   0.8004   13.569   1.4899   14.930   1.7295   36.755   2.0268   38.534   2.2441 -1.779858 3.023951 
1 1 1   -6   28   25 o   27.240   1.9476   7.4851   0.7347   7.4865   1.3148   7.4834   1.6650   27.270   2.4107   27.210   3.0596 0.6074715E-01 3.895226 
1 1 1   -6   28   26 o   50.295   1.4530   25.509   1.0251   21.086   1.9907   30.204   2.1135   45.772   2.1745   54.819   1.9277 -9.046997 2.905999 
1 1 1   -6   28   27 o   39.417   1.6633   15.740   0.9200   18.205   1.8586   13.323   1.8217   42.509   2.1861   36.324   2.5076 6.185383 3.326680 
1 1 1   -6   28   28 o   59.771   1.4350   36.359   1.1960   42.031   2.3409   30.434   2.4453   64.632   1.8109   54.911   2.2266 9.720703 2.870063 
1 1 1   -6   28   29 o   11.603   3.4766   0.2649   0.9617  -0.0031   1.6804   0.6236   2.2487   10.403   4.4735   12.804   5.3230 -2.401073 6.953155 
1 1 1   -6   28   30 o   34.782   1.7334   12.315   0.8501   13.594   1.7203   11.065   1.6804   36.593   2.3506   32.972   2.5482 3.620979 3.466808 
1 1 1   -6   28   31 o   35.765   1.9450   13.096   0.9821   13.683   1.9384   12.494   1.9907   36.607   2.6476   34.923   2.8500 1.683559 3.890060 
1 1 1   -6   28   32 o   21.622   2.6049   5.1971   0.7322   6.6079   1.3517   3.5297   1.5974   25.399   2.6609   17.845   4.4790 7.553843 5.209816 
1 1 1   -6   28   33 o   25.214   2.6294   6.9655   0.8543   7.8889   1.5053   5.7539   1.9753   27.675   2.7196   22.752   4.5010 4.922398 5.258775 
1 1 1   -6   28   34 o   45.107   1.7212   20.451   1.0640   17.759   1.8002   24.343   2.6020   41.688   2.1591   48.526   2.6810 -6.837997 3.442358 
1 1 1   -6   28   35 o   61.142   1.6131   38.171   1.3880   43.951   2.9829   33.141   2.5958   65.452   2.2787   56.832   2.2838 8.619759 3.226163 
1 1 1   -6   28   36 o   19.955   3.0779   4.5051   0.8217   4.1411   1.4100   5.0135   1.9692   19.271   3.7937   20.638   4.8478 -1.367577 6.155704 
1 1 1   -6   28   37 o   15.289   3.1203   2.7261   0.7948   3.9629   1.4193   1.1520   1.8063   18.617   3.9335   11.961   4.8450 6.655677 6.240694 
1 1 1   -6   28   38 o   21.953   3.4486   6.1219   1.0365   7.4772   1.7295   4.0950   2.5866   26.275   3.2912   17.630   6.0613 8.644886 6.897155 
1 1 1   -6   28   39 o   12.661   3.4729   1.5822   0.8618   0.9615   1.4684   2.4637   2.0859   10.889   4.3858   14.433   5.3859 -3.544281 6.945733 
1 1 1   -6   29    1 o  118.111   1.7091  145.969   2.3542  158.564   3.5850  121.878   6.8567  125.903   1.4237  110.318   3.1077 15.58479 3.418292 
1 1 1   -6   29    2 o   45.703   3.0583   0.0000   0.0000  ?   ?    20.917   2.7955  ?   ?    45.703   3.0583      ?      ? 
1 1 1   -6   29    3 o   47.001   3.0262   0.0000   0.0000  ?   ?    22.121   2.8447  ?   ?    47.001   3.0262      ?      ? 
1 1 1   -6   29    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   29    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   29    6 o   41.666   1.2232   16.371   0.6362   14.057   0.9523   21.028   1.9169   37.489   1.2701   45.842   2.0908 -8.352974 2.446358 
1 1 1   -6   29    7 f   99.702   1.9627   99.459   3.9137   99.459   3.9137  ?   ?    99.702   1.9627  ?   ?       ?      ? 
1 1 1   -6   29    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   29    9 o   44.873   1.1877   20.453   0.6847   21.412   1.1121   18.917   1.7818   46.267   1.2018   43.479   2.0490 2.788521 2.375430 
1 1 1   -6   29   10 o  114.051   1.5721  126.613   2.2423  117.986   3.4222  143.008   6.5034  108.597   1.5756  119.506   2.7210 -10.90883 3.144245 
1 1 1   -6   29   11 o   19.809   2.2075   5.4013   0.5293   8.6784   0.8724   0.3471   1.3455   29.453   1.4811   10.166   4.1591 19.28750 4.414912 
1 1 1   -6   29   12 o   23.893   1.8370   5.9034   0.5333   6.3406   0.8325   5.1241   1.4838   25.174   1.6535   22.612   3.2809 2.561306 3.674007 
1 1 1   -6   29   13 o   89.295   1.4927   77.166   1.6645   70.877   2.5283   89.285   4.8722   84.168   1.5019   94.423   2.5800 -10.25462 2.985309 
1 1 1   -6   29   14 o  160.596   2.1812  253.708   4.2335  243.763   6.3375  273.718   12.752  156.050   2.0306  165.141   3.8609 -9.091583 4.362321 
1 1 1   -6   29   15 o   9.2321   2.9604  -0.8924   0.7979  -0.9400   1.3486  -0.8233   1.9538   8.1062   3.7015   10.358   4.6210 -2.251904 5.920715 
1 1 1   -6   29   16 o  126.218   1.9807  160.374   3.0927  161.956   4.7892  157.489   8.7306  127.189   1.8827  125.248   3.4853 1.940994 3.961352 
1 1 1   -6   29   17 o  161.866   2.6105  262.754   8.4511  262.754   8.4511  ?   ?   161.866   2.6105  ?   ?       ?      ? 
1 1 1   -6   29   18 o  118.701   1.7908  141.646   2.7592  142.611   4.4698  140.089   7.2100  119.316   1.8731  118.086   3.0528 1.229744 3.581654 
1 1 1   -6   29   19 o   63.071   1.5034   39.621   1.1780   38.990   1.8155   40.787   3.3546   62.404   1.4547   63.739   2.6315 -1.334660 3.006836 
1 1 1   -6   29   20 o   45.170   1.5928   20.576   0.8621   20.785   1.3025   20.168   2.5498   45.558   1.4295   44.781   2.8469 0.7766380 3.185642 
1 1 1   -6   29   21 o   51.732   1.2714   26.262   0.9116   21.611   1.5790   32.612   2.1565   46.436   1.7002   57.028   1.8908 -10.59211 2.542757 
1 1 1   -6   29   22 o   72.341   1.3564   52.357   1.3714   50.885   2.4975   54.150   3.0413   71.235   1.7530   73.446   2.0704 -2.210396 2.712882 
1 1 1   -6   29   23 o   20.745   2.2917   4.3330   0.6694   4.0305   1.2503   4.6817   1.4408   19.976   3.1296   21.514   3.3485 -1.537935 4.583321 
1 1 1   -6   29   24 f   17.231   2.7007   3.1054   0.6699   1.7879   1.3025   4.5005   1.3793   13.376   4.2986   21.086   3.2707 -7.710187 5.401459 
1 1 1   -6   29   25 o   55.132   1.4912   30.674   1.1346   31.427   2.0306   29.722   2.5713   55.941   1.8149   54.322   2.3667 1.618862 2.982482 
1 1 1   -6   29   26 o   34.393   1.7719   11.715   0.8326   10.512   1.4070   13.458   2.0398   32.310   2.1773   36.476   2.7961 -4.166080 3.543820 
1 1 1   -6   29   27 o   44.202   1.7943   20.089   1.0929   23.200   2.0644   16.589   2.3224   47.969   2.1518   40.434   2.8719 7.535038 3.588562 
1 1 1   -6   29   28 o   33.565   1.8204   11.447   0.8527   14.279   1.7940   8.8811   1.6251   37.562   2.3881   29.567   2.7481 7.995144 3.640769 
1 1 1   -6   29   29 o   35.503   2.0439   12.720   1.0139   11.194   1.8125   14.656   2.3009   33.152   2.7336   37.853   3.0393 -4.700573 4.087739 
1 1 1   -6   29   30 o   22.625   3.1699   6.2900   0.8970   8.3650   1.4316   2.8078   2.4023   28.671   2.4965   16.579   5.8276 12.09132 6.339829 
1 1 1   -6   29   31 o   39.920   1.6541   16.696   0.8936   20.628   1.6957   12.316   1.8893   45.161   1.8774   34.679   2.7240 10.48238 3.308296 
1 1 1   -6   29   32 o   20.064   3.0920   4.2301   0.8182   3.0228   1.3302   6.1594   2.1258   16.577   4.0427   23.551   4.6796 -6.973333 6.184009 
1 1 1   -6   29   33 o   17.501   3.4229   3.4151   0.8533   2.8723   1.4653   4.1718   2.0429   16.009   4.4298   18.993   5.2193 -2.984678 6.845760 
1 1 1   -6   29   34 o   10.713   3.1685   0.1841   0.8567   1.1981   1.5237  -1.1182   1.9569   11.866   4.5567   9.5596   4.4040 2.306655 6.337066 
1 1 1   -6   29   35 o   33.000   2.3623   11.561   1.0597   11.508   1.8309   11.634   2.5160   33.222   2.7556   32.778   3.8378 0.4430923 4.724654 
1 1 1   -6   29   36 f   11.113   3.1993   0.1847   0.8176  -1.3332   1.3578   2.4822   2.0552   7.3573   3.4740   14.868   5.3734 -7.510563 6.398617 
1 1 1   -6   29   37 o   44.702   1.8778   20.909   1.1736   20.518   2.1504   21.378   2.5835   44.417   2.4207   44.987   2.8714 -0.5706177 3.755635 
1 1 1   -6   29   38 o   11.013   3.1567   0.8223   0.7878   0.0829   1.5544   1.5821   1.5974   9.6399   4.2243   12.386   4.6919 -2.746122 6.313356 
1 1 1   -6   29   39 o   33.879   1.9892   12.205   0.9447   10.841   1.7142   13.879   2.1043   31.889   2.6878   35.869   2.9333 -3.980892 3.978474 
1 1 1   -6   30    1 o  118.807   2.0758  138.184   2.5181  134.492   3.4345  148.328   9.4372  115.953   1.4810  121.661   3.8785 -5.708565 4.151599 
1 1 1   -6   30    2 o   87.545   2.1012   77.342   1.9882   78.204   2.8201   75.282   6.7400   88.417   1.5948   86.673   3.8882 1.743996 4.202500 
1 1 1   -6   30    3 o  139.834   4.1543   0.0000   0.0000  ?   ?   196.015   11.618  ?   ?   139.834   4.1543      ?      ? 
1 1 1   -6   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   30    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   30    6 o   50.276   0.8646   25.279   0.8694   25.279   0.8694  ?   ?    50.276   0.8646  ?   ?       ?      ? 
1 1 1   -6   30    7 o   66.745   1.0734   41.317   0.8866   34.158   1.3087   56.359   2.7494   58.438   1.1197   75.051   1.8317 -16.61283 2.146838 
1 1 1   -6   30    8 o   38.439   1.0785   13.081   0.5139   9.1638   0.7465   21.737   1.6497   30.268   1.2332   46.610   1.7696 -16.34271 2.156917 
1 1 1   -6   30    9 o   94.016   1.3945   88.784   1.7844   90.566   3.0996   86.366   4.2056   95.142   1.6290   92.889   2.2638 2.253517 2.788927 
1 1 1   -6   30   10 o   84.367   1.3289   66.988   1.4042   56.973   2.1043   87.076   4.2209   75.466   1.3942   93.268   2.2628 -17.80173 2.657825 
1 1 1   -6   30   11 o  103.259   1.5287  108.463   2.0378  114.100   3.3331   99.594   5.2439  106.791   1.5606   99.726   2.6291 7.064735 3.057420 
1 1 1   -6   30   12 f   67.292   1.3938   46.206   1.2056   49.014   1.9692   41.773   3.1089   69.994   1.4067   64.590   2.4066 5.404434 2.787565 
1 1 1   -6   30   13 o   86.583   1.5578   73.085   1.6547   68.761   2.4914   81.638   4.9275   82.898   1.5027   90.268   2.7294 -7.369942 3.115684 
1 1 1   -6   30   14 o  217.441   2.6709  476.838   7.2056  481.984   11.191  467.534   20.232  219.337   2.5512  215.545   4.6933 3.791718 5.341833 
1 1 1   -6   30   15 o  192.788   2.4992  364.497   5.8343  346.359   8.7214  401.151   17.624  185.937   2.3453  199.640   4.4140 -13.70313 4.998333 
1 1 1   -6   30   16 o  130.786   1.9109  171.443   3.0410  171.147   4.6295  172.010   8.8627  130.736   1.7705  130.835   3.3870 -0.9846497E-01 3.821847 
1 1 1   -6   30   17 o   44.029   1.4762   18.645   0.7753   17.154   1.1366   21.845   2.4392   41.398   1.3728   46.660   2.6138 -5.261528 2.952373 
1 1 1   -6   30   18 o   19.550   2.9780   4.3216   0.7038   5.2070   1.0537   2.5405   2.1197   22.785   2.3123   16.315   5.4888 6.469564 5.955966 
1 1 1   -6   30   19 o   40.030   1.6708   15.979   0.8310   15.722   1.2810   16.454   2.3654   39.616   1.6168   40.444   2.9244 -0.8278389 3.341553 
1 1 1   -6   30   20 o   46.114   1.7104   20.776   0.9406   19.649   1.3885   23.144   2.9153   44.286   1.5677   47.942   3.0405 -3.656197 3.420859 
1 1 1   -6   30   21 o   66.726   1.7562   46.558   1.3927   50.424   2.1473   39.423   3.9629   70.938   1.5135   62.513   3.1697 8.425617 3.512464 
1 1 1   -6   30   22 o   32.957   1.5907   11.280   0.7058   13.784   1.3148   8.3773   1.5237   37.069   1.7735   28.844   2.6413 8.225071 3.181443 
1 1 1   -6   30   23 o   49.338   1.4421   24.517   0.9949   25.184   1.8493   23.740   2.1535   50.087   1.8461   48.589   2.2160 1.498238 2.884252 
1 1 1   -6   30   24 o   38.960   1.7263   15.688   0.9077   18.116   1.6435   12.693   2.0275   42.466   1.9351   35.453   2.8594 7.013317 3.452681 
1 1 1   -6   30   25 o   10.812   3.0956   0.4532   0.7070  -0.0707   1.1735   1.2472   1.7787   8.6839   3.7365   12.940   4.9364 -4.256008 6.191105 
1 1 1   -6   30   26 o   51.576   1.4311   27.111   1.0247   30.944   1.9599   22.911   2.1473   55.485   1.7662   47.667   2.2524 7.818428 2.862301 
1 1 1   -6   30   27 o   18.905   3.0647   3.9689   0.8067   5.0350   1.3578   2.4084   1.9876   22.238   3.0529   15.571   5.3150 6.666499 6.129423 
1 1 1   -6   30   28 o   72.723   1.5182   53.555   1.4906   54.055   2.5467   52.851   3.5942   73.265   1.7380   72.180   2.4898 1.085030 3.036372 
1 1 1   -6   30   29 o   36.401   1.8959   13.547   0.9033   13.658   1.4807   13.372   2.3163   36.750   2.0146   36.053   3.2123 0.6961975 3.791764 
1 1 1   -6   30   30 o   49.617   1.4376   24.809   0.9693   24.198   1.6558   25.673   2.3378   48.979   1.6903   50.255   2.3259 -1.276638 2.875261 
1 1 1   -6   30   31 o   33.536   1.8198   11.087   0.8278   8.9917   1.3609   14.340   2.1135   29.718   2.2897   37.354   2.8291 -7.636496 3.639545 
1 1 1   -6   30   32 o   16.996   3.1107   3.1613   0.7269   2.8140   1.2165   3.6772   1.8063   15.997   3.8443   17.996   4.8914 -1.998795 6.221302 
1 1 1   -6   30   33 o   11.909   3.0287   0.2832   0.8728   2.6696   1.4592  -3.2686   2.1719   15.409   4.4726   8.4092   4.0852 6.999790 6.057489 
1 1 1   -6   30   34 o   14.142   3.4412   2.1320   0.8412   2.4791   1.5452   1.7172   1.8463   14.868   4.6707   13.416   5.0550 1.452657 6.882498 
1 1 1   -6   30   35 o   21.273   3.0413   5.2906   0.8624   6.2945   1.5145   3.9629   2.0029   24.397   3.1039   18.150   5.2310 6.247036 6.082517 
1 1 1   -6   30   36 o   23.139   3.1346   5.9126   0.9060   5.0934   1.4008   7.4127   2.5651   21.781   3.2158   24.498   5.3816 -2.717386 6.269150 
1 1 1   -6   30   37 o   11.105   3.2531   0.3318   0.9267   1.7695   1.6835  -1.4285   2.0613   12.936   4.8363   9.2737   4.3520 3.662297 6.506132 
1 1 1   -6   30   38 o   45.051   1.7706   21.699   1.0904   24.733   2.0183   18.134   2.3716   48.888   2.0642   41.213   2.8772 7.675228 3.541103 
1 1 1   -6   31    1 o  116.353   1.8792  137.993   2.3710  141.570   3.3853  129.632   7.9135  118.963   1.4229  113.742   3.4787 5.221184 3.758431 
1 1 1   -6   31    2 o   34.099   1.8455   10.176   0.5588   9.0010   0.7066   14.623   2.6726   29.998   1.1777   38.201   3.4982 -8.202417 3.691084 
1 1 1   -6   31    3 o   75.650   2.9583   0.0000   0.0000  ?   ?    57.314   4.4759  ?   ?    75.650   2.9583      ?      ? 
1 1 1   -6   31    4 o   67.319   1.8345   45.346   2.4699   45.346   2.4699  ?   ?    67.319   1.8345  ?   ?       ?      ? 
1 1 1   -6   31    5 o  106.749   1.7080  114.014   3.6465  114.014   3.6465  ?   ?   106.749   1.7080  ?   ?       ?      ? 
1 1 1   -6   31    6 o  123.623   1.4972  152.890   3.7018  152.890   3.7018  ?   ?   123.623   1.4972  ?   ?       ?      ? 
1 1 1   -6   31    7 o   96.954   1.3441   93.719   1.7937   91.530   3.1396   96.636   4.1841   95.647   1.6412   98.261   2.1290 -2.614357 2.688212 
1 1 1   -6   31    8 o   94.137   1.3323   85.493   1.5955   77.113   2.4545  101.056   4.5588   87.798   1.3978  100.477   2.2686 -12.67912 2.664681 
1 1 1   -6   31    9 o  103.098   1.5013  104.255   2.0851   94.998   3.4468  118.429   5.2777   97.436   1.7687  108.760   2.4263 -11.32379 3.002559 
1 1 1   -6   31   10 o  120.851   1.6809  148.359   2.6413  155.630   4.3499  137.119   6.7246  124.711   1.7440  116.992   2.8740 7.718445 3.361731 
1 1 1   -6   31   11 o   42.828   1.2430   18.194   0.6369   17.870   0.9523   18.850   1.9231   42.266   1.1266   43.391   2.2160 -1.124336 2.485926 
1 1 1   -6   31   12 o   91.279   1.5404   84.361   1.7994   87.165   2.8969   79.764   4.7493   93.332   1.5519   89.226   2.6614 4.105965 3.080831 
1 1 1   -6   31   13 o   50.903   1.4263   26.231   0.9355   27.138   1.5176   24.773   2.4392   52.078   1.4570   49.727   2.4525 2.350216 2.852690 
1 1 1   -6   31   14 o   94.390   2.2375   89.251   4.2240   89.251   4.2240  ?   ?    94.390   2.2375  ?   ?       ?      ? 
1 1 1   -6   31   15 o   88.992   1.5470   79.010   1.7259   78.115   2.6849   80.621   4.8323   88.338   1.5197   89.647   2.6952 -1.309105 3.094079 
1 1 1   -6   31   16 o   87.833   1.5844   75.389   1.6192   71.958   2.3562   82.925   5.1763   84.787   1.3895   90.879   2.8479 -6.091751 3.168799 
1 1 1   -6   31   17 o   92.574   1.6194   87.404   1.8919   91.447   3.0198   80.621   5.0657   95.561   1.5800   89.587   2.8273 5.973442 3.238812 
1 1 1   -6   31   18 o  110.578   1.6934  122.493   2.3689  121.774   3.7233  123.749   6.5126  110.243   1.6887  110.914   2.9359 -0.6708908 3.386895 
1 1 1   -6   31   19 o   18.412   3.0037   3.6145   0.6922   3.9967   1.0414   2.8570   2.0644   19.941   2.6112   16.884   5.4102 3.057455 6.007404 
1 1 1   -6   31   20 o   48.780   1.6317   23.773   0.9479   23.513   1.4162   24.299   2.8662   48.446   1.4616   49.114   2.9179 -0.6686020 3.263482 
1 1 1   -6   31   21 f   35.267   1.9195   11.232   0.8284   8.5094   1.1981   17.332   2.6849   29.111   2.0577   41.422   3.2409 -12.31073 3.839008 
1 1 1   -6   31   22 o   29.509   2.3128   9.1649   0.7810   9.8212   1.1704   7.8490   2.3470   31.278   1.8710   27.740   4.2303 3.537546 4.625644 
1 1 1   -6   31   23 o   36.161   1.7595   12.640   0.8652   8.6323   1.4408   18.665   2.1658   29.278   2.4605   43.045   2.5157 -13.76739 3.518926 
1 1 1   -6   31   24 o   31.794   1.8149   10.187   0.8135   9.0010   1.5636   11.474   1.6957   29.861   2.6182   33.727   2.5140 -3.865736 3.629752 
1 1 1   -6   31   25 o   25.957   2.1266   7.1094   0.7302   8.5985   1.3179   5.2593   1.6374   29.208   2.2560   22.706   3.6056 6.502687 4.253267 
1 1 1   -6   31   26 o   28.215   2.1481   7.8083   0.8189   6.4666   1.3394   9.9195   2.1074   25.265   2.6507   31.165   3.3810 -5.900434 4.296244 
1 1 1   -6   31   27 o   34.678   1.8255   12.087   0.8835   10.979   1.5790   13.495   2.0060   32.925   2.3979   36.430   2.7532 -3.504951 3.651030 
1 1 1   -6   31   28 o   30.238   1.6861   9.2115   0.6936   8.8596   1.1827   9.7106   1.6773   29.611   1.9971   30.865   2.7171 -1.254202 3.372118 
1 1 1   -6   31   29 f   7.2650   2.3605  -0.8304   0.5595  -0.3533   0.9738  -1.4746   1.3148   7.3166   3.2633   7.2134   3.4115 0.1032195 4.720998 
1 1 1   -6   31   30 o   12.861   3.4165   1.2392   0.7987   0.3994   1.2718   2.6573   2.1473   9.7777   4.0291   15.945   5.5187 -6.167466 6.832996 
1 1 1   -6   31   31 o   25.794   2.2510   6.9280   0.7858   7.0441   1.3548   6.7676   1.8708   26.213   2.5841   25.374   3.6866 0.8395119 4.502016 
1 1 1   -6   31   32 o   25.188   2.6874   6.3777   0.8605   3.0597   1.3670   12.015   2.3224   16.572   4.1336   33.803   3.4352 -17.23054 5.374745 
1 1 1   -6   31   33 o   9.1436   2.9300  -0.7137   0.8220  -1.3609   1.8155  -0.1782   1.5022   8.9046   4.1553   9.3827   4.1319 -0.4780302 5.859952 
1 1 1   -6   31   34 o   12.079   3.6033   0.7725   0.9925   0.6697   1.6128   0.9370   2.5805   10.953   4.5279   13.206   5.6065 -2.252607 7.206615 
1 1 1   -6   31   35 o   10.843   2.8749   0.6875   0.6877   2.0091   1.3056  -0.7834   1.4531   13.383   4.3039   8.3030   3.8125 5.080400 5.749709 
1 1 1   -6   31   36 o   13.677   3.2982   1.9182   0.8558   3.1304   1.5360   0.3932   1.9323   16.279   4.5456   11.074   4.7800 5.205416 6.596303 
1 1 1   -6   31   37 o   31.168   2.5561   10.660   1.0779   10.380   1.8401   11.056   2.6020   31.163   2.9525   31.174   4.1734 -0.1116562E-01 5.112141 
1 1 1   -6   31   38 f   16.391   3.8405   3.3400   0.9534   2.7249   1.4684   4.4790   2.7187   14.942   4.5254   17.839   6.2063 -2.897491 7.680955 
1 1 1   -6   32    1 o   93.886   1.7299   92.121   1.9163  100.199   2.9430   77.043   5.4927  100.079   1.4703   87.693   3.1318 12.38605 3.459759 
1 1 1   -6   32    2 f   31.237   2.1261   12.203   0.4558   13.778   0.5806   6.4512   2.1197   37.116   0.7821   25.358   4.1796 11.75893 4.252135 
1 1 1   -6   32    3 o  142.841   4.0088   0.0000   0.0000  ?   ?   204.656   11.452  ?   ?   142.841   4.0088      ?      ? 
1 1 1   -6   32    4 o  139.045   2.6092  193.588   7.2561  193.588   7.2561  ?   ?   139.045   2.6092  ?   ?       ?      ? 
1 1 1   -6   32    5 o   21.392   1.0842   4.5773   0.4639   4.5773   0.4639  ?   ?    21.392   1.0842  ?   ?       ?      ? 
1 1 1   -6   32    6 o  287.138   3.3802  826.358   19.412  826.358   19.412  ?   ?   287.138   3.3802  ?   ?       ?      ? 
1 1 1   -6   32    7 o   26.210   1.1786   6.6553   0.3979   6.0303   0.6205   7.7722   1.1090   24.553   1.2637   27.867   1.9898 -3.314476 2.357153 
1 1 1   -6   32    8 o   62.072   1.0938   36.367   0.8557   31.018   1.2902   46.900   2.5405   55.686   1.1585   68.458   1.8556 -12.77215 2.187516 
1 1 1   -6   32    9 o   64.650   1.1577   41.194   0.9794   39.119   1.5729   44.618   2.5958   62.533   1.2576   66.766   1.9440 -4.233051 2.315309 
1 1 1   -6   32   10 o   96.481   1.4701   92.427   1.9312   88.501   3.2901   98.006   4.6756   94.037   1.7494   98.926   2.3632 -4.888237 2.940219 
1 1 1   -6   32   11 o  146.378   2.0458  212.679   3.6756  207.947   5.5972  221.731   10.706  144.126   1.9418  148.631   3.6015 -4.505081 4.091615 
1 1 1   -6   32   12 o   48.389   1.5923   23.829   0.9294   24.647   1.4223   22.287   2.6819   49.629   1.4330   47.149   2.8440 2.480301 3.184631 
1 1 1   -6   32   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   32   14 o  185.332   2.4053  340.478   5.5831  328.449   8.6170  362.616   15.858  180.997   2.3804  189.667   4.1804 -8.669937 4.810628 
1 1 1   -6   32   15 o   65.860   1.4360   41.422   1.1666   36.919   1.7418   50.556   3.5328   60.729   1.4341   70.991   2.4882 -10.26122 2.871901 
1 1 1   -6   32   16 o   55.761   1.4264   30.430   0.9745   28.821   1.4684   33.605   2.8969   53.657   1.3683   57.865   2.5032 -4.208061 2.852753 
1 1 1   -6   32   17 o   50.110   1.4183   25.359   0.8659   25.762   1.3271   24.604   2.4914   50.726   1.3081   49.493   2.5169 1.232483 2.836524 
1 1 1   -6   32   18 o   54.946   1.5581   30.730   1.0014   31.546   1.4961   29.076   3.0290   56.129   1.3327   53.764   2.8169 2.365204 3.116289 
1 1 1   -6   32   19 o   25.443   2.4772   7.2872   0.7021   8.7153   1.1121   4.8415   1.9046   29.477   1.8863   21.410   4.5812 8.066832 4.954324 
1 1 1   -6   32   20 o   57.176   1.5847   31.955   1.0542   30.385   1.5329   35.414   3.3761   55.072   1.3918   59.281   2.8476 -4.208897 3.169488 
1 1 1   -6   32   21 o   71.669   1.7116   53.916   1.5403   60.546   2.5221   43.515   3.9567   77.699   1.6230   65.639   3.0140 12.05978 3.423203 
1 1 1   -6   32   22 o   48.437   1.8615   23.315   1.0616   22.687   1.5667   24.634   3.2932   47.556   1.6472   49.318   3.3387 -1.761707 3.722943 
1 1 1   -6   32   23 o   45.720   2.3766   22.175   1.1993   23.753   1.7603   18.801   3.7632   48.630   1.8098   42.810   4.3952 5.820248 4.753263 
1 1 1   -6   32   24 o   53.452   1.5511   29.234   1.1407   33.042   2.1197   24.797   2.4699   57.336   1.8485   49.567   2.4914 7.768986 3.102278 
1 1 1   -6   32   25 o   50.441   1.4522   25.881   1.0050   27.534   1.8033   23.799   2.2702   52.334   1.7228   48.547   2.3382 3.787296 2.904326 
1 1 1   -6   32   26 o   12.792   3.2660   1.4341   0.7349   1.6343   1.1919   1.1121   1.9169   12.705   4.1150   12.879   5.0730 -0.1736479 6.532068 
1 1 1   -6   32   27 o   46.116   1.6330   21.031   1.0087   18.936   1.6497   24.327   2.5958   43.325   1.9038   48.907   2.6538 -5.581608 3.266093 
1 1 1   -6   32   28 o   13.421   3.3150   1.5275   0.8485   2.5958   1.4592   0.0430   2.0275   15.479   4.4660   11.362   4.9003 4.117351 6.630094 
1 1 1   -6   32   29 o   37.585   2.0480   14.421   1.0441   14.027   1.7787   14.982   2.5283   37.118   2.3960   38.052   3.3221 -0.9330788 4.096002 
1 1 1   -6   32   30 o   8.1974   2.6063  -1.3721   0.7126   0.4116   1.3609  -3.3331   1.4961   10.045   4.1563   6.3502   3.1458 3.694550 5.212547 
1 1 1   -6   32   31 o   14.515   3.2761   2.2322   0.7687   2.7249   1.2227   1.3978   2.0705   15.717   3.9026   13.313   5.2633 2.403715 6.552296 
1 1 1   -6   32   32 o   14.884   3.6218   2.3333   0.8963   2.5743   1.4039   1.9077   2.4791   15.145   4.3841   14.623   5.7662 0.5219374 7.243583 
1 1 1   -6   32   33 o   13.413   3.4557   1.1704   0.9991  -1.1151   2.0091   3.4314   1.9876   9.6786   4.4601   17.147   5.2795 -7.468530 6.911319 
1 1 1   -6   32   34 o   11.895   3.2828   1.2172   0.7797   1.1090   1.3548   1.3640   1.8371   11.223   4.3004   12.567   4.9611 -1.343596 6.565504 
1 1 1   -6   32   35 o   13.741   3.4907   2.0338   0.8611   2.3685   1.3793   1.4776   2.2917   14.267   4.3992   13.216   5.4209 1.051756 6.981324 
1 1 1   -6   32   36 o   11.013   3.4066   0.2536   1.0077  -0.0276   1.9261   0.5622   2.1135   10.439   4.6275   11.588   5.0006 -1.149489 6.813222 
1 1 1   -6   32   37 o   16.667   3.7314   3.5114   0.9863   3.2041   1.9261   3.8339   2.0214   15.994   5.2322   17.340   5.3213 -1.345377 7.462704 
1 1 1   -6   33    1 o  115.604   2.1813  142.908   2.9135  161.031   4.4820  109.246   8.3251  126.857   1.7666  104.351   3.9890 22.50615 4.362651 
1 1 1   -6   33    2 o   94.754   2.1046   92.345   1.7913   94.522   2.3593   85.478   7.4404   97.208   1.2135   92.300   4.0305 4.907555 4.209253 
1 1 1   -6   33    3 o  100.681   4.2946   0.0000   0.0000  ?   ?   101.757   8.6477  ?   ?   100.681   4.2946      ?      ? 
1 1 1   -6   33    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   33    5 o   53.116   2.4204   28.250   2.5713   28.250   2.5713  ?   ?    53.116   2.4204  ?   ?       ?      ? 
1 1 1   -6   33    6 o   96.708   1.3357   93.564   2.5835   93.564   2.5835  ?   ?    96.708   1.3357  ?   ?       ?      ? 
1 1 1   -6   33    7 o  202.624   2.4111  407.955   6.6601  388.104   11.354  436.119   16.110  196.800   2.8847  208.448   3.8642 -11.64786 4.822160 
1 1 1   -6   33    8 o  123.076   1.7299  149.944   2.9694  133.445   5.2777  171.169   6.7891  115.438   2.2859  130.714   2.5969 -15.27625 3.459709 
1 1 1   -6   33    9 o   69.036   1.1858   46.724   1.0757   43.432   1.7265   52.166   2.8539   65.887   1.3102   72.186   1.9768 -6.298798 2.371535 
1 1 1   -6   33   10 o  202.882   2.3721  409.174   6.1385  398.358   9.6614  428.022   16.835  199.408   2.4225  206.356   4.0790 -6.948090 4.744143 
1 1 1   -6   33   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   33   12 o   14.586   3.4423   2.2241   0.9892   2.2241   0.9892  ?   ?    14.586   3.4423  ?   ?       ?      ? 
1 1 1   -6   33   13 o   53.522   1.3410   29.101   0.8897   30.109   1.3916   27.316   2.4668   54.850   1.2686   52.195   2.3631 2.655346 2.682057 
1 1 1   -6   33   14 o   37.132   1.4439   13.407   0.6743   12.386   1.0322   15.329   1.9446   35.174   1.4673   39.089   2.4874 -3.914818 2.887872 
1 1 1   -6   33   15 o   34.542   1.8448   11.994   0.7294   12.018   1.0660   11.944   2.3101   34.642   1.5386   34.443   3.3536 0.1987152 3.689677 
1 1 1   -6   33   16 o   55.829   1.4630   30.998   0.9881   30.440   1.4899   32.096   2.9338   55.137   1.3511   56.520   2.5953 -1.382416 2.925953 
1 1 1   -6   33   17 o   66.037   1.5117   44.567   1.2317   46.553   1.9261   41.045   3.4161   68.179   1.4126   63.895   2.6732 4.284031 3.023471 
1 1 1   -6   33   18 o   54.084   1.6489   29.478   1.0615   29.660   1.5944   29.116   3.1764   54.411   1.4651   53.758   2.9544 0.6529541 3.297734 
1 1 1   -6   33   19 o   79.717   1.7126   64.545   1.6816   66.085   2.6081   61.750   4.7339   81.193   1.6061   78.241   3.0252 2.951591 3.425143 
1 1 1   -6   33   20 o   23.232   2.9253   6.8999   0.7424   9.1883   1.1305   2.5221   2.1627   30.255   1.8683   16.209   5.5442 14.04562 5.850519 
1 1 1   -6   33   21 o   28.292   2.7084   9.2160   0.8138   11.044   1.2564   5.8552   2.3101   33.164   1.8943   23.421   5.0749 9.743704 5.416878 
1 1 1   -6   33   22 o   44.063   1.8494   19.376   0.9534   18.985   1.4039   20.205   2.9706   43.498   1.6138   44.628   3.3282 -1.130421 3.698781 
1 1 1   -6   33   23 o   37.002   2.1672   13.987   0.9489   14.205   1.4254   13.554   2.8385   37.591   1.8960   36.413   3.8977 1.178047 4.334391 
1 1 1   -6   33   24 o   58.262   2.1503   35.781   1.4020   38.010   2.0675   31.086   4.3561   61.503   1.6808   55.021   3.9586 6.482914 4.300646 
1 1 1   -6   33   25 o   22.262   2.4707   5.0903   0.7188   4.8323   1.1981   5.4774   1.7971   21.820   2.7454   22.704   4.1085 -0.8843842 4.941320 
1 1 1   -6   33   26 o   19.544   2.9399   4.3030   0.7793   5.5634   1.3486   2.5774   1.8463   23.361   2.8864   15.726   5.1226 7.634562 5.879837 
1 1 1   -6   33   27 o   17.747   2.8555   3.1186   0.7743   0.9247   1.3240   6.2085   1.8647   11.066   4.2482   24.427   3.8168 -13.36115 5.710955 
1 1 1   -6   33   28 o   28.762   2.2021   8.4995   0.8859   8.3528   1.6251   8.6753   1.9476   28.557   2.8454   28.967   3.3618 -0.4106579 4.404273 
1 1 1   -6   33   29 f   10.147   2.9165   0.1537   0.6810  -0.8724   1.1889   1.5299   1.5944   7.4050   3.4195   12.890   4.7255 -5.484501 5.832944 
1 1 1   -6   33   30 o   13.184   3.5805   1.4629   0.8904   1.1919   1.4561   1.8893   2.2917   11.833   4.4804   14.535   5.5863 -2.702083 7.161048 
1 1 1   -6   33   31 o   34.787   2.2954   12.951   1.0703   14.570   1.9016   10.866   2.4484   37.640   2.5260   31.934   3.8335 5.705805 4.590878 
1 1 1   -6   33   32 o   22.842   2.9281   5.6921   0.9225   4.8200   1.7357   6.6816   1.9692   20.737   4.3266   24.947   3.9467 -4.209972 5.856297 
1 1 1   -6   33   33 o   12.748   3.6615   1.1944   1.0127   0.6820   1.7940   1.8586   2.3255   11.361   4.7408   14.136   5.5814 -2.775465 7.323010 
1 1 1   -6   33   34 o   12.875   3.3804   1.6239   0.8195   1.9722   1.3486   1.0844   2.0890   13.293   4.3781   12.457   5.1517 0.8356504 6.760727 
1 1 1   -6   33   35 o   20.906   3.2745   5.0231   0.9234   3.8984   1.5852   6.5925   2.2118   18.258   4.3887   23.555   4.8610 -5.296772 6.549067 
1 1 1   -6   33   36 o   18.389   3.8327   4.3765   1.1355   5.5173   1.9968   2.8723   2.6327   21.322   4.7986   15.457   5.9777 5.864400 7.665462 
1 1 1   -6   33   37 o   14.097   3.4067   2.3435   0.8132   1.6282   1.4592   3.2440   1.8371   12.219   4.5156   15.975   5.1021 -3.755712 6.813390 
1 1 1   -6   34    1 o   12.806   2.9212   0.9336   0.3397   0.4086   0.4055   3.6465   2.0951   6.8234   2.3947   18.789   5.3291 -11.96601 5.842406 
1 1 1   -6   34    2 o   58.455   1.8578   37.777   0.9965   41.429   1.3578   27.706   3.7448   64.356   1.0549   52.554   3.5628 11.80227 3.715665 
1 1 1   -6   34    3 o  170.775   3.0284  292.316   10.343  292.316   10.343  ?   ?   170.775   3.0284  ?   ?       ?      ? 
1 1 1   -6   34    4 o   63.075   1.1031   39.798   1.3916   39.798   1.3916  ?   ?    63.075   1.1031  ?   ?       ?      ? 
1 1 1   -6   34    5 o   83.908   1.9953   70.481   3.3485   70.481   3.3485  ?   ?    83.908   1.9953  ?   ?       ?      ? 
1 1 1   -6   34    6 o  212.186   2.2824  450.886   9.6860  450.886   9.6860  ?   ?   212.186   2.2824  ?   ?       ?      ? 
1 1 1   -6   34    7 o  101.731   1.3951  103.551   2.8385  103.551   2.8385  ?   ?   101.731   1.3951  ?   ?       ?      ? 
1 1 1   -6   34    8 o   55.216   1.1968   30.536   0.8313   30.588   1.3025   30.444   2.2979   55.294   1.1778   55.138   2.0837 0.1565018 2.393583 
1 1 1   -6   34    9 o  127.062   2.5289  161.814   6.4266  161.814   6.4266  ?   ?   127.062   2.5289  ?   ?       ?      ? 
1 1 1   -6   34   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   34   11 o   99.860   1.5282   99.292   1.9577   97.413   3.1058  102.497   5.2961   98.641   1.5743  101.079   2.6198 -2.438217 3.056414 
1 1 1   -6   34   12 o   33.496   1.5178   11.949   0.6293   14.005   1.0383   8.7859   1.5974   37.405   1.3880   29.587   2.6996 7.818817 3.035503 
1 1 1   -6   34   13 o   20.320   2.2676   4.2935   0.5454   4.4513   0.8448   4.0059   1.5391   21.075   2.0043   19.565   4.0682 1.509489 4.535124 
1 1 1   -6   34   14 o   90.807   1.7272   81.437   1.8844   78.720   2.8140   86.947   5.7047   88.652   1.5871   92.963   3.0683 -4.310715 3.454429 
1 1 1   -6   34   15 o   48.717   1.5214   22.636   0.8736   20.515   1.2657   27.362   2.8201   45.262   1.3982   52.173   2.7026 -6.911434 3.042871 
1 1 1   -6   34   16 o  131.068   2.0868  170.898   3.2932  166.668   4.9398  179.359   9.8795  128.917   1.9159  133.219   3.7080 -4.302032 4.173700 
1 1 1   -6   34   17 o   49.969   1.6347   26.331   0.9997   29.550   1.6005   20.976   2.6634   54.308   1.4735   45.630   2.9185 8.678131 3.269402 
1 1 1   -6   34   18 o   28.019   2.2016   8.1551   0.7275   8.6292   1.1059   7.2438   2.1258   29.326   1.8856   26.712   3.9791 2.613258 4.403248 
1 1 1   -6   34   19 o   17.062   3.1901   2.8073   0.7175   1.8954   1.0936   4.5466   2.0859   13.492   3.8578   20.632   5.0817 -7.140555 6.380141 
1 1 1   -6   34   20 o   81.533   1.7096   66.872   1.6996   66.764   2.5928   67.077   4.9336   81.591   1.5889   81.475   3.0277 0.1167831 3.419291 
1 1 1   -6   34   21 o   49.566   1.9073   25.979   1.1376   28.769   1.7879   21.098   3.1273   53.541   1.6696   45.590   3.4298 7.951008 3.814592 
1 1 1   -6   34   22 o   15.160   3.5338   2.0748   0.7179   1.7080   0.9984   3.0136   2.5559   12.799   3.6946   17.522   6.0251 -4.723438 7.067647 
1 1 1   -6   34   23 o   35.840   2.8086   13.719   1.1253   14.666   1.6650   11.744   3.4714   38.146   2.1825   33.534   5.1759 4.611561 5.617167 
1 1 1   -6   34   24 o   59.779   1.9265   36.493   1.3850   37.030   2.1043   35.460   4.0520   60.677   1.7340   58.882   3.4408 1.795162 3.853013 
1 1 1   -6   34   25 o   25.218   2.9350   6.3566   0.8407   5.7047   1.2165   7.8152   2.7218   23.708   2.5657   26.728   5.2796 -3.020420 5.869958 
1 1 1   -6   34   26 o   18.747   3.9200   3.6865   0.9562   3.8062   1.3179   3.3700   3.4836   18.897   3.6161   18.598   6.9563 0.2985344 7.840018 
1 1 1   -6   34   27 o   15.494   3.5496   2.4881   0.8487   2.2917   1.3855   2.7986   2.1903   14.618   4.3894   16.369   5.5795 -1.750282 7.099160 
1 1 1   -6   34   28 o   11.585   3.0114   0.5249   0.7932   2.2548   1.3978  -1.7449   1.8340   14.466   4.4220   8.7050   4.0889 5.760816 6.022721 
1 1 1   -6   34   29 o   38.680   2.0443   15.548   1.0610   16.156   1.8186   14.696   2.5467   39.813   2.2840   37.547   3.3913 2.265282 4.088694 
1 1 1   -6   34   30 o   11.251   3.1826   0.7234   0.7812   0.0123   1.4623   1.5391   1.6773   9.5870   4.1485   12.915   4.8276 -3.327777 6.365207 
1 1 1   -6   34   31 o   22.954   2.9862   5.8580   0.9338   5.6709   1.8493   6.0488   1.8862   22.562   4.2541   23.346   4.1920 -0.7838955 5.972476 
1 1 1   -6   34   32 o   31.049   2.7505   10.468   1.1241   10.752   1.8801   10.045   2.7955   32.072   2.9310   30.026   4.6552 2.046230 5.501052 
1 1 1   -6   34   33 f   13.361   3.6345   1.6538   0.9860   2.3654   1.9907   0.9554   1.9538   14.651   5.2891   12.071   4.9864 2.580237 7.269042 
1 1 1   -6   34   34 o   18.076   3.6565   3.9052   0.9389   3.1519   1.5452   5.0719   2.3931   16.273   4.5642   19.879   5.7140 -3.606014 7.313087 
1 1 1   -6   34   35 o   12.481   3.0695   1.2015   0.8189   3.0382   1.4961  -1.0199   1.8094   15.961   4.4957   9.0021   4.1804 6.958564 6.139009 
1 1 1   -6   34   36 o   14.381   3.4190   2.1318   0.9546   0.0492   1.9077   4.2179   1.9108   10.408   4.6108   18.354   5.0496 -7.945658 6.837957 
1 1 1   -6   35    1 o   72.786   1.7463   58.936   1.4562   71.965   2.3224   37.033   3.9045   84.809   1.3692   60.763   3.2129 24.04598 3.492508 
1 1 1   -6   35    2 o  190.450   2.8237  368.059   5.8284  373.324   8.2913  355.599   19.621  193.084   2.1471  187.816   5.2234 5.268005 5.647475 
1 1 1   -6   35    3 o  100.176   2.3935  100.525   4.7954  100.525   4.7954  ?   ?   100.176   2.3935  ?   ?       ?      ? 
1 1 1   -6   35    4 o   96.438   1.5880   93.075   3.0628   93.075   3.0628  ?   ?    96.438   1.5880  ?   ?       ?      ? 
1 1 1   -6   35    5 o   87.290   1.4077   76.244   2.4576   76.244   2.4576  ?   ?    87.290   1.4077  ?   ?       ?      ? 
1 1 1   -6   35    6 o  139.317   2.5689  194.540   7.1578  194.540   7.1578  ?   ?   139.317   2.5689  ?   ?       ?      ? 
1 1 1   -6   35    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   35    8 f  104.681   1.5044  107.782   2.0985  100.015   3.4283  120.038   5.4098   99.944   1.7151  109.418   2.4721 -9.473991 3.008785 
1 1 1   -6   35    9 o   12.700   2.2868   1.7109   0.4103   2.2118   0.6175   0.7188   1.2227   14.857   2.0780   10.542   4.0743 4.315165 4.573649 
1 1 1   -6   35   10 o   27.671   1.4414   7.4917   0.5222   6.8997   0.8325   8.4879   1.4008   26.251   1.5857   29.092   2.4076 -2.841013 2.882881 
1 1 1   -6   35   11 o   25.538   1.5242   6.1883   0.4938   5.2931   0.7496   7.9165   1.4469   22.990   1.6302   28.086   2.5758 -5.096111 3.048342 
1 1 1   -6   35   12 o   46.351   1.3722   20.347   0.8187   17.004   1.2564   26.600   2.3501   41.206   1.5246   51.495   2.2819 -10.28828 2.744312 
1 1 1   -6   35   13 o   44.338   1.3571   19.111   0.7901   17.126   1.2564   22.475   2.1289   41.351   1.5192   47.325   2.2492 -5.973843 2.714247 
1 1 1   -6   35   14 o   45.797   1.5529   21.590   0.8686   22.877   1.3548   19.289   2.4207   47.795   1.4172   43.798   2.7635 3.997337 3.105752 
1 1 1   -6   35   15 o   61.667   1.5021   36.807   1.0885   34.351   1.5852   42.191   3.4744   58.567   1.3533   64.767   2.6822 -6.200745 3.004292 
1 1 1   -6   35   16 o  106.722   1.8608  116.211   2.3961  119.737   3.6649  109.550   6.9212  109.288   1.6767  104.156   3.3225 5.131706 3.721621 
1 1 1   -6   35   17 o   54.727   1.4406   29.752   0.9893   28.941   1.5329   31.227   2.7894   53.744   1.4261   55.711   2.5034 -1.967194 2.881153 
1 1 1   -6   35   18 o   16.188   3.4159   2.4143   0.7257   1.6620   1.0506   4.0950   2.3470   12.725   3.8226   19.651   5.6621 -6.925290 6.831727 
1 1 1   -6   35   19 o   42.906   1.9930   19.442   0.9428   20.853   1.3824   16.417   2.9645   45.605   1.5156   40.206   3.6866 5.398739 3.985992 
1 1 1   -6   35   20 o   46.335   1.7743   22.463   1.0079   24.539   1.5974   18.914   2.7310   49.455   1.6151   43.215   3.1598 6.239086 3.548588 
1 1 1   -6   35   21 o   49.800   1.9171   25.867   1.1196   27.488   1.6988   22.733   3.2840   52.330   1.6232   47.271   3.4736 5.059479 3.834106 
1 1 1   -6   35   22 o   37.396   2.0720   13.404   0.9834   11.388   1.4930   17.295   2.8815   33.612   2.2209   41.181   3.4986 -7.569012 4.144041 
1 1 1   -6   35   23 o   32.432   3.2649   13.211   1.0561   16.970   1.6312   6.3099   2.9952   41.041   1.9873   23.822   6.2200 17.21938 6.529753 
1 1 1   -6   35   24 o   42.253   2.2083   18.158   1.1573   17.959   1.7879   18.524   3.2809   42.168   2.1200   42.338   3.8746 -0.1708336 4.416660 
1 1 1   -6   35   25 o   36.902   2.4546   13.166   1.0672   11.566   1.5391   16.785   3.4806   33.786   2.2776   40.017   4.3488 -6.230968 4.909171 
1 1 1   -6   35   26 f   23.197   3.5355   5.7367   0.9609   5.5235   1.4008   6.2024   3.0597   23.205   3.0183   23.188   6.3944 0.1742172E-01 7.070989 
1 1 1   -6   35   27 o   28.438   3.2779   8.2392   1.0375   7.3421   1.4838   10.325   3.4499   26.772   2.7712   30.105   5.9412 -3.333292 6.555741 
1 1 1   -6   35   28 o   42.679   1.7105   18.830   0.9982   20.432   1.7971   16.828   2.2456   44.884   2.0020   40.474   2.7741 4.409710 3.421064 
1 1 1   -6   35   29 o   11.813   3.2152   1.0858   0.7626   1.4561   1.3117   0.5714   1.8217   12.173   4.3035   11.454   4.7782 0.7196684 6.430464 
1 1 1   -6   35   30 o   22.480   3.3668   5.3761   0.9771   3.7417   1.5391   8.2176   2.6757   18.247   4.2856   26.712   5.1937 -8.465086 6.733535 
1 1 1   -6   35   31 o   42.422   2.1672   18.553   1.2623   16.951   2.1658   20.791   3.0259   40.477   2.6753   44.366   3.4102 -3.889286 4.334322 
1 1 1   -6   35   32 f   13.640   3.6900   1.8024   0.9921   1.3824   1.8770   2.2733   2.1043   12.682   5.0121   14.598   5.4171 -1.915968 7.380093 
1 1 1   -6   35   33 f   24.937   3.5615   7.5547   1.1395   8.3067   1.8770   6.3928   2.9000   27.790   3.3771   22.085   6.2716 5.705093 7.123054 
1 1 1   -6   35   34 o   7.8417   2.6079  -1.2768   0.7427  -1.6312   1.4838  -0.9216   1.4868   7.4691   3.5676   8.2143   3.8049 -0.7451396 5.215891 
1 1 1   -6   35   35 o   21.123   3.6037   5.4966   1.0362   5.2593   1.7725   5.8307   2.4945   21.143   4.3410   21.104   5.7534 0.3883743E-01 7.207316 
1 1 1   -6   35   36 o   15.998   3.6808   3.1016   1.0623   1.1059   2.0767   5.1917   2.1750   12.036   5.0656   19.959   5.3416 -7.923626 7.361553 
1 1 1   -6   36    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   36    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   36    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   36    4 o   75.144   1.4799   56.519   2.2241   56.519   2.2241  ?   ?    75.144   1.4799  ?   ?       ?      ? 
1 1 1   -6   36    5 o   76.387   1.1964   58.386   1.8278   58.386   1.8278  ?   ?    76.387   1.1964  ?   ?       ?      ? 
1 1 1   -6   36    6 o   62.225   0.9232   38.735   1.1489   38.735   1.1489  ?   ?    62.225   0.9232  ?   ?       ?      ? 
1 1 1   -6   36    7 o   49.279   0.8665   24.293   0.8540   24.293   0.8540  ?   ?    49.279   0.8665  ?   ?       ?      ? 
1 1 1   -6   36    8 o   40.539   1.1176   15.942   0.5873   14.405   0.9216   18.644   1.6189   37.939   1.2146   43.140   1.8764 -5.200657 2.235188 
1 1 1   -6   36    9 f  180.361   2.1562  324.708   5.1599  316.185   8.4941  337.898   13.145  177.540   2.3922  183.181   3.5880 -5.640488 4.312329 
1 1 1   -6   36   10 o   40.627   1.2703   16.171   0.6270   15.400   0.9400   17.716   1.8831   39.226   1.1982   42.027   2.2404 -2.801617 2.540663 
1 1 1   -6   36   11 o   42.117   1.3282   17.548   0.7251   16.828   1.1551   18.761   1.9476   40.995   1.4088   43.240   2.2522 -2.244625 2.656486 
1 1 1   -6   36   12 o   71.673   1.3907   51.841   1.3086   53.026   2.1596   50.018   3.3208   72.761   1.4840   70.584   2.3524 2.177551 2.781394 
1 1 1   -6   36   13 f   20.429   2.3737   4.3945   0.5579   4.6172   0.8479   3.9659   1.6312   21.456   1.9758   19.402   4.3167 2.054167 4.747420 
1 1 1   -6   36   14 o   25.886   2.3075   7.6300   0.6327   9.0870   0.9738   4.9275   1.8063   30.111   1.6170   21.661   4.3225 8.449934 4.615089 
1 1 1   -6   36   15 o   66.633   1.4889   43.719   1.2236   41.758   1.8586   47.499   3.5819   64.559   1.4394   68.707   2.6067 -4.147606 2.977719 
1 1 1   -6   36   16 o   21.871   2.7103   4.7175   0.5956   4.4360   0.8110   5.4958   2.2426   21.022   1.9289   22.720   5.0658 -1.697880 5.420627 
1 1 1   -6   36   17 o   19.219   3.0866   3.5866   0.6706   3.2102   0.9370   4.5343   2.3593   17.848   2.6248   20.589   5.5874 -2.740591 6.173245 
1 1 1   -6   36   18 o   46.439   1.6792   21.475   0.9427   20.988   1.4193   22.438   2.8078   45.749   1.5511   47.129   2.9788 -1.379826 3.358491 
1 1 1   -6   36   19 o   40.543   2.1041   18.257   0.9351   21.169   1.4162   12.598   2.7525   45.939   1.5414   35.147   3.9157 10.79201 4.208115 
1 1 1   -6   36   20 o   50.148   2.0133   25.154   1.1575   24.662   1.6835   26.238   3.7048   49.558   1.6985   50.739   3.6509 -1.180656 4.026631 
1 1 1   -6   36   21 o   69.464   1.6796   49.719   1.4703   52.629   2.3562   44.888   3.9107   72.392   1.6274   66.537   2.9387 5.854813 3.359235 
1 1 1   -6   36   22 o   21.850   3.4134   4.6701   0.9098   3.4376   1.3425   7.2622   2.8232   17.962   3.8483   25.738   5.6389 -7.775595 6.826872 
1 1 1   -6   36   23 o   18.628   3.6465   3.6553   1.0296   5.0012   1.4469   0.3348   3.5697   22.107   3.2726   15.149   6.5176 6.957174 7.293074 
1 1 1   -6   36   24 o   16.809   3.3093   2.8485   0.9312   4.3745   1.3793  -0.3226   2.8662   20.633   3.3425   12.984   5.7126 7.648997 6.618652 
1 1 1   -6   36   25 o   27.603   3.7462   10.719   1.0996   13.842   1.5360   2.8477   3.8707   36.982   2.0767   18.223   7.1989 18.75850 7.492495 
1 1 1   -6   36   26 o   17.658   4.0430   2.9614   0.9182   2.0951   1.2626   5.2715   3.3669   13.983   4.1886   21.334   6.9166 -7.351824 8.086036 
1 1 1   -6   36   27 o   45.313   2.5895   22.995   1.2872   25.771   1.9292   17.431   3.8676   50.449   1.9121   40.178   4.8131 10.27055 5.179020 
1 1 1   -6   36   28 o   33.555   3.7629   13.324   1.1979   14.260   1.6712   10.955   4.2301   37.396   2.2344   29.714   7.1864 7.681911 7.525739 
1 1 1   -6   36   29 o   34.653   3.0634   12.384   1.1497   11.471   1.6067   14.681   4.0427   33.442   2.4022   35.864   5.6363 -2.421951 6.126810 
1 1 1   -6   36   30 o   13.904   3.4397   1.9930   0.8430   1.4316   1.6282   2.5958   1.7480   12.548   4.7415   15.260   4.9843 -2.712533 6.879387 
1 1 1   -6   36   31 o   33.785   2.1630   12.096   1.0177   13.120   1.9200   10.939   2.1658   35.503   2.7040   32.067   3.3769 3.435837 4.326079 
1 1 1   -6   36   32 o   10.038   3.2398  -0.7772   1.0028  -1.3855   1.8002  -0.0123   2.2641   8.7170   4.0865   11.359   5.0285 -2.641659 6.479627 
1 1 1   -6   36   33 o   21.331   3.4623   5.4778   1.0229   5.4036   2.0582   5.5511   2.0337   21.143   4.9497   21.518   4.8426 -0.3746967 6.924606 
1 1 1   -6   36   34 o   21.169   3.6286   5.5573   1.0366   5.6033   1.7111   5.4866   2.6296   22.088   4.0222   20.250   6.0405 1.838041 7.257143 
1 1 1   -6   36   35 o   11.217   3.3734   0.7205   0.9172   0.6451   1.6097   0.8202   2.1320   10.604   4.4613   11.830   5.0614 -1.225669 6.746894 
1 1 1   -6   37    1 o   91.160   1.8024   85.382   1.8196   88.563   2.6388   78.317   5.8614   94.062   1.4027   88.258   3.3206 5.804054 3.604702 
1 1 1   -6   37    2 o   39.100   1.9912   18.750   0.6006   21.473   0.7926   10.233   2.4791   46.331   0.8553   31.870   3.8894 14.46115 3.982373 
1 1 1   -6   37    3 o   52.638   1.0155   27.722   1.0691   27.722   1.0691  ?   ?    52.638   1.0155  ?   ?       ?      ? 
1 1 1   -6   37    4 o   14.510   1.3762   2.1074   0.3994   2.1074   0.3994  ?   ?    14.510   1.3762  ?   ?       ?      ? 
1 1 1   -6   37    5 o   86.007   1.2394   74.032   2.1320   74.032   2.1320  ?   ?    86.007   1.2394  ?   ?       ?      ? 
1 1 1   -6   37    6 o   55.192   1.0798   30.480   1.1919   30.480   1.1919  ?   ?    55.192   1.0798  ?   ?       ?      ? 
1 1 1   -6   37    7 o   51.620   0.9135   26.659   0.9431   26.659   0.9431  ?   ?    51.620   0.9135  ?   ?       ?      ? 
1 1 1   -6   37    8 f   78.311   1.0513   61.369   1.6466   61.369   1.6466  ?   ?    78.311   1.0513  ?   ?       ?      ? 
1 1 1   -6   37    9 o   24.056   1.7410   6.5854   0.4671   8.2299   0.7434   3.8062   1.2564   28.671   1.2965   19.440   3.2316 9.231319 3.481977 
1 1 1   -6   37   10 o   21.313   2.2687   5.2964   0.5105   6.4543   0.7834   3.1304   1.4653   25.384   1.5430   17.242   4.2670 8.142115 4.537460 
1 1 1   -6   37   11 o   15.996   2.2317   2.4030   0.4329   1.7541   0.6390   3.7663   1.3425   12.992   2.5500   19.001   3.6634 -6.008827 4.463490 
1 1 1   -6   37   12 o   8.6260   2.6886  -0.4936   0.6439   0.1997   1.0598  -1.5667   1.6404   8.8296   3.6616   8.4224   3.9379 0.4072323 5.377172 
1 1 1   -6   37   13 o   59.610   1.4344   35.923   1.1501   37.144   1.9692   34.210   2.7648   60.875   1.6174   58.344   2.3694 2.530739 2.868774 
1 1 1   -6   37   14 o   23.936   2.0597   5.7787   0.5713   5.7846   0.8417   5.7661   1.7787   24.016   1.7524   23.856   3.7280 0.1604061 4.119353 
1 1 1   -6   37   15 o   31.855   1.8708   10.598   0.7171   11.455   1.1151   9.0532   2.0091   33.798   1.6497   29.912   3.3583 3.885571 3.741630 
1 1 1   -6   37   16 o   32.409   2.1667   10.650   0.8200   10.715   1.2165   10.515   2.5160   32.670   1.8618   32.149   3.9130 0.5207787 4.333354 
1 1 1   -6   37   17 o   56.220   1.8225   31.838   1.1613   31.817   1.6865   31.884   3.7294   56.333   1.4969   56.107   3.3234 0.2255669 3.645010 
1 1 1   -6   37   18 o   68.649   1.8397   46.494   1.3874   44.953   1.9599   50.230   4.7493   66.952   1.4637   70.346   3.3757 -3.393654 3.679363 
1 1 1   -6   37   19 o   26.790   2.7407   7.6191   0.8461   8.0118   1.2964   6.8813   2.4361   28.197   2.2988   25.383   4.9760 2.814104 5.481363 
1 1 1   -6   37   20 o   78.464   1.8479   61.069   1.6103   59.271   2.2917   65.317   5.4159   76.849   1.4910   80.079   3.3816 -3.230003 3.695738 
1 1 1   -6   37   21 o   41.845   1.9357   18.440   1.0128   20.423   1.6435   15.256   2.6388   45.051   1.8241   38.639   3.4148 6.412674 3.871426 
1 1 1   -6   37   22 o   27.443   3.2175   8.5892   0.9300   9.5693   1.3670   6.5034   2.9092   30.771   2.2213   24.115   6.0394 6.655664 6.434945 
1 1 1   -6   37   23 o   14.054   3.7641   1.5342   0.7975   1.1919   1.0844   2.4852   3.0136   11.247   3.9190   16.862   6.4276 -5.615252 7.528117 
1 1 1   -6   37   24 o   16.197   3.8798   2.3247   0.8345   1.4868   1.1428   4.5926   3.0935   12.149   4.0302   20.244   6.6308 -8.094707 7.759510 
1 1 1   -6   37   25 o   14.296   3.8381   1.2496   0.8746   0.0676   1.2165   4.2731   3.1119   8.9860   3.8333   19.605   6.6505 -10.61950 7.676175 
1 1 1   -6   37   26 o   29.851   3.5408   9.2146   1.1357   8.3098   1.5974   11.440   3.9291   28.451   2.8074   31.252   6.5014 -2.801456 7.081672 
1 1 1   -6   37   27 o   22.226   4.2217   5.7741   1.2458   6.4573   1.7418   4.0581   4.3745   24.837   3.5065   19.616   7.6807 5.220963 8.443315 
1 1 1   -6   37   28 o   37.139   3.7320   16.216   1.3506   17.258   1.9169   13.729   4.5711   41.061   2.3342   33.216   7.0896 7.845299 7.463955 
1 1 1   -6   37   29 o   26.474   3.9887   7.3168   1.0044   6.3775   1.3087   10.417   4.3192   24.842   2.6340   28.106   7.5299 -3.264149 7.977313 
1 1 1   -6   37   30 o   32.568   3.8086   10.551   1.0733   8.9334   1.3670   16.460   4.9951   29.475   2.3189   35.661   7.2556 -6.185328 7.617206 
1 1 1   -6   37   31 o   26.035   4.0750   8.3468   1.0324   8.4818   1.3609   7.9227   4.2762   28.641   2.3757   23.430   7.7960 5.211855 8.149948 
1 1 1   -6   37   32 o   23.444   3.0603   6.2160   0.9687   5.6248   1.6896   7.0103   2.2702   22.625   3.7340   24.264   4.8497 -1.639046 6.120595 
1 1 1   -6   37   33 o   16.411   3.9756   3.1954   1.0418   2.4330   1.6650   4.4698   2.7832   14.437   4.8647   18.386   6.2895 -3.949359 7.951270 
1 1 1   -6   37   34 o   28.125   2.4756   8.5835   0.9292   8.1500   1.5421   9.2406   2.3378   27.704   2.7833   28.546   4.0947 -0.8424911 4.951124 
1 1 1   -6   38    1 o   82.681   1.6837   75.518   1.6329   92.590   2.6511   48.138   4.2516   96.170   1.3784   69.191   3.0724 26.97923 3.367411 
1 1 1   -6   38    2 o   93.767   1.1712   87.994   2.1965   87.994   2.1965  ?   ?    93.767   1.1712  ?   ?       ?      ? 
1 1 1   -6   38    3 o   74.549   1.3578   55.637   2.0244   55.637   2.0244  ?   ?    74.549   1.3578  ?   ?       ?      ? 
1 1 1   -6   38    4 o   90.336   1.8720   81.786   3.3823   81.786   3.3823  ?   ?    90.336   1.8720  ?   ?       ?      ? 
1 1 1   -6   38    5 o   21.836   3.2639   4.8015   1.4254   4.8015   1.4254  ?   ?    21.836   3.2639  ?   ?       ?      ? 
1 1 1   -6   38    6 o   38.065   1.0209   14.500   0.7772   14.500   0.7772  ?   ?    38.065   1.0209  ?   ?       ?      ? 
1 1 1   -6   38    7 o   18.166   1.0062   3.3024   0.3656   3.3024   0.3656  ?   ?    18.166   1.0062  ?   ?       ?      ? 
1 1 1   -6   38    8 o  114.132   1.3108  130.425   2.9921  130.425   2.9921  ?   ?   114.132   1.3108  ?   ?       ?      ? 
1 1 1   -6   38    9 o   25.273   1.6638   6.9677   0.4898   8.2022   0.7741   4.8415   1.3332   28.620   1.3525   21.926   3.0403 6.693369 3.327554 
1 1 1   -6   38   10 o   68.517   1.2368   46.410   1.1363   43.693   1.8801   50.562   2.8723   66.046   1.4233   70.988   2.0231 -4.941917 2.473615 
1 1 1   -6   38   11 o   9.1367   2.7824  -0.3477   0.6441  -1.0936   1.0998   0.7066   1.5544   6.8542   3.2098   11.419   4.5459 -4.564977 5.564875 
1 1 1   -6   38   12 o   64.049   1.3798   38.240   1.0628   32.591   1.5421   50.765   3.4191   57.040   1.3518   71.058   2.4059 -14.01836 2.759635 
1 1 1   -6   38   13 o   41.435   1.6337   16.900   0.8130   16.174   1.2104   18.386   2.4760   40.171   1.5065   42.699   2.8994 -2.527428 3.267456 
1 1 1   -6   38   14 o   19.399   2.6828   3.9911   0.6183   4.2056   0.9400   3.5789   1.8063   20.448   2.2986   18.351   4.8484 2.097157 5.365641 
1 1 1   -6   38   15 f   17.042   2.9501   2.6194   0.6081   1.5974   0.8663   5.0258   2.0398   12.364   3.3994   21.720   4.8226 -9.356561 5.900280 
1 1 1   -6   38   16 o   12.672   3.4077   1.1655   0.7420   0.9400   1.1059   1.6251   2.2548   10.713   3.9349   14.631   5.5648 -3.917525 6.815468 
1 1 1   -6   38   17 o   11.089   3.3715  -0.1008   0.8230  -0.7588   1.2349   1.2134   2.4668   7.8405   3.5692   14.338   5.7208 -6.498008 6.742907 
1 1 1   -6   38   18 o   13.073   3.3422   1.2819   0.7429   1.8862   1.0322  -0.2703   2.6511   13.396   3.7217   12.751   5.5526 0.6449652 6.684478 
1 1 1   -6   38   19 o   25.913   3.0041   6.4967   0.8255   5.7385   1.1428   8.4695   2.9737   23.842   2.3966   27.983   5.5096 -4.141462 6.008221 
1 1 1   -6   38   20 o   43.384   2.2312   19.981   1.0464   21.224   1.5145   17.200   3.3853   45.952   1.6479   40.816   4.1470 5.136002 4.462442 
1 1 1   -6   38   21 o   26.147   3.1257   8.0571   0.8983   9.6676   1.3824   5.0688   2.5651   30.926   2.2350   21.369   5.8381 9.556681 6.251308 
1 1 1   -6   38   22 o   46.612   2.4504   21.463   1.1773   20.367   1.6067   24.468   4.4052   44.957   1.7869   48.267   4.5634 -3.309841 4.900772 
1 1 1   -6   38   23 o   14.838   3.7619   1.8404   0.8616   0.9492   1.2503   3.8154   2.7709   10.951   4.1501   18.726   6.2756 -7.774684 7.523736 
1 1 1   -6   38   24 f   13.569   4.0512  -0.1294   0.7043  -1.2442   0.8479   5.3391   4.1595   5.4662   2.6314   21.673   7.6631 -16.20638 8.102315 
1 1 1   -6   38   25 o   31.235   3.5880   11.991   1.1449   14.116   1.6988   7.6001   3.5113   37.250   2.2803   25.220   6.8041 12.03059 7.175994 
1 1 1   -6   38   26 o   20.647   4.0574   4.3845   1.0483   3.0966   1.5053   7.3390   3.4529   16.696   4.4327   24.598   6.7970 -7.902664 8.114729 
1 1 1   -6   38   27 o   23.131   3.9719   6.1504   1.1121   6.2300   1.5913   5.9658   3.6925   24.414   3.2590   21.847   7.2444 2.566347 7.943731 
1 1 1   -6   38   28 o   49.351   2.6129   25.388   1.4353   24.508   2.0552   27.424   4.7585   48.992   2.0974   49.710   4.7863 -0.7175865 5.225708 
1 1 1   -6   38   29 o   15.012   4.3958   1.3218   1.1081  -0.0461   1.4868   5.3238   4.3499   9.5153   4.1509   20.509   7.7501 -10.99341 8.791697 
1 1 1   -6   38   30 o   27.386   3.9685   7.7903   1.1905   5.7723   1.6343   13.203   4.3837   23.193   3.5233   31.579   7.1121 -8.385950 7.936965 
1 1 1   -6   38   31 o   18.025   4.4749   3.7485   1.1518   3.0106   1.5790   5.7385   4.2578   15.982   4.6570   20.067   7.6428 -4.085102 8.949846 
1 1 1   -6   38   32 o   16.615   4.2435   3.0250   1.1594   3.4007   1.5329   1.8586   4.7585   17.010   4.4536   16.220   7.2246 0.7901554 8.487054 
1 1 1   -6   38   33 o   26.067   4.4006   9.6536   1.4250   10.543   1.9937   7.4250   4.9951   31.238   3.1912   20.896   8.2022 10.34197 8.801105 
1 1 1   -6   38   34 o   13.659   3.7834   2.0587   1.0615   2.0306   2.0490   2.0890   2.2026   13.548   5.2665   13.769   5.4334 -0.2212372 7.566883 
1 1 1   -6   39    1 o   45.473   1.7459   19.244   0.6293   18.226   0.7803   23.485   3.2532   42.679   0.9141   48.266   3.3701 -5.587048 3.491868 
1 1 1   -6   39    2 o   55.235   0.8843   30.526   0.9769   30.526   0.9769  ?   ?    55.235   0.8843  ?   ?       ?      ? 
1 1 1   -6   39    3 o   89.385   1.2802   79.992   2.2886   79.992   2.2886  ?   ?    89.385   1.2802  ?   ?       ?      ? 
1 1 1   -6   39    4 o   25.156   2.7049   6.3621   1.3609   6.3621   1.3609  ?   ?    25.156   2.7049  ?   ?       ?      ? 
1 1 1   -6   39    5 f   56.821   1.9382   32.376   2.2026   32.376   2.2026  ?   ?    56.821   1.9382  ?   ?       ?      ? 
1 1 1   -6   39    6 o   33.924   0.9916   11.517   0.6728   11.517   0.6728  ?   ?    33.924   0.9916  ?   ?       ?      ? 
1 1 1   -6   39    7 o   82.117   1.0699   67.495   1.7572   67.495   1.7572  ?   ?    82.117   1.0699  ?   ?       ?      ? 
1 1 1   -6   39    8 o   83.057   1.1410   69.062   1.8954   69.062   1.8954  ?   ?    83.057   1.1410  ?   ?       ?      ? 
1 1 1   -6   39    9 o   98.828   1.4967   97.900   1.9249   97.379   3.1150   98.743   5.0381   98.571   1.5801   99.084   2.5423 -0.5130692 2.993333 
1 1 1   -6   39   10 f   44.625   1.1573   19.697   0.6634   18.924   1.0476   21.034   1.8094   43.472   1.2049   45.779   1.9762 -2.307545 2.314564 
1 1 1   -6   39   11 o   39.560   1.4806   16.451   0.7340   18.632   1.2042   13.047   1.8801   43.122   1.3963   35.998   2.6114 7.124554 2.961211 
1 1 1   -6   39   12 o   9.9348   2.4833   0.4701   0.5106   1.4316   0.7619  -1.4838   1.5483   11.707   3.1742   8.1623   3.8199 3.545005 4.966590 
1 1 1   -6   39   13 o   61.461   1.4713   38.213   1.1497   38.931   1.8309   36.999   3.0904   62.318   1.4690   60.603   2.5497 1.715630 2.942638 
1 1 1   -6   39   14 o   24.529   2.4396   5.9599   0.6148   5.6555   0.8509   6.7523   2.2149   23.737   1.7924   25.321   4.5380 -1.583656 4.879183 
1 1 1   -6   39   15 o   54.803   1.5739   31.024   1.1123   33.743   1.8432   26.886   2.8047   57.995   1.5891   51.610   2.7172 6.385551 3.147796 
1 1 1   -6   39   16 o   56.172   1.8136   31.604   1.1887   31.165   1.7510   32.532   3.7018   55.730   1.5710   56.614   3.2693 -0.8847809 3.627151 
1 1 1   -6   39   17 o   22.749   3.1237   5.5573   0.7027   5.7262   0.9585   5.0934   2.6327   23.857   2.0088   21.640   5.9156 2.216965 6.247329 
1 1 1   -6   39   18 o   49.438   2.0014   24.306   1.1437   23.479   1.6650   26.118   3.6526   48.333   1.7225   50.543   3.6133 -2.210777 4.002878 
1 1 1   -6   39   19 o   22.976   3.4444   6.2566   0.8332   7.1731   1.1520   3.8615   3.0106   26.664   2.1602   19.288   6.5413 7.376425 6.888793 
1 1 1   -6   39   20 o   9.5572   3.2419  -1.9177   0.9760  -1.4070   1.3978  -3.0996   3.2348   7.6274   3.5802   11.487   5.4057 -3.859519 6.483804 
1 1 1   -6   39   21 o   39.321   2.1069   15.008   0.9950   13.440   1.4592   18.367   3.1273   36.484   1.9998   42.159   3.7090 -5.674747 4.213743 
1 1 1   -6   39   22 o   30.715   3.2850   9.5433   0.9734   8.8689   1.3087   11.502   3.8001   29.579   2.2122   31.850   6.1863 -2.271481 6.569902 
1 1 1   -6   39   23 o   42.671   2.6185   19.341   1.1985   19.953   1.7142   17.919   3.9844   44.424   1.9293   40.919   4.8687 3.505486 5.237001 
1 1 1   -6   39   24 o   18.027   4.0296   3.3460   0.9839   2.8324   1.4070   4.5404   3.2717   16.061   4.2953   19.993   6.8191 -3.932362 8.059158 
1 1 1   -6   39   25 o   15.972   3.7949   2.5913   1.0184   3.2747   1.5421   1.2626   2.9983   17.166   4.4543   14.778   6.1454 2.387912 7.589880 
1 1 1   -6   39   26 o   16.650   4.2682   2.7476   1.0850   2.1965   1.5391   4.0643   3.6772   14.271   4.6770   19.028   7.1410 -4.756692 8.536313 
1 1 1   -6   39   27 o   15.857   4.0246   2.3361   1.1965   3.4560   1.7388  -0.1352   3.8369   17.363   4.8325   14.351   6.4370 3.011717 8.049111 
1 1 1   -6   39   28 o   10.374   3.5150  -2.0285   1.1927  -0.9585   1.6835  -4.6295   4.0919   8.9328   4.1025   11.814   5.7088 -2.881551 7.030061 
1 1 1   -6   39   29 o   28.392   4.2364   10.058   1.3699   10.479   1.9907   9.1300   4.3930   31.480   3.1618   25.304   7.8607 6.175648 8.472743 
1 1 1   -6   39   30 o   15.620   4.3240   2.4162   1.3395   2.9307   1.9814   1.3425   4.1349   15.772   5.3068   15.468   6.8284 0.3039465 8.648081 
1 1 1   -6   39   31 o   19.526   4.4424   4.6757   1.1857   4.8445   1.4930   4.0243   5.7600   20.775   3.7285   18.276   8.0647 2.499487 8.884850 
1 1 1   -6   39   32 o   16.631   4.7428   2.7656   1.2338   0.9492   1.6404   8.2760   4.9766   11.250   4.5958   22.011   8.2980 -10.76111 9.485656 
1 1 1   -6   39   33 o   25.381   3.9917   8.3435   1.2793   8.6108   1.9753   7.8520   3.6311   27.946   3.5342   22.816   7.1585 5.129333 7.983369 
1 1 1   -6   40    1 o   7.4098   2.2506  -0.6999   0.3844   0.5069   0.4577  -7.0257   2.3992   7.4380   2.5505   7.3816   3.7089 0.5632687E-01 4.501195 
1 1 1   -6   40    2 o   32.190   0.8207   10.368   0.5284   10.368   0.5284  ?   ?    32.190   0.8207  ?   ?       ?      ? 
1 1 1   -6   40    3 f   46.478   1.0013   21.621   0.9308   21.621   0.9308  ?   ?    46.478   1.0013  ?   ?       ?      ? 
1 1 1   -6   40    4 o   28.266   2.7823   8.0425   1.5729   8.0425   1.5729  ?   ?    28.266   2.7823  ?   ?       ?      ? 
1 1 1   -6   40    5 o   47.392   2.0095   22.539   1.9046   22.539   1.9046  ?   ?    47.392   2.0095  ?   ?       ?      ? 
1 1 1   -6   40    6 o   19.189   4.4051   3.8922   1.6558   3.8922   1.6558  ?   ?    19.189   4.4051  ?   ?       ?      ? 
1 1 1   -6   40    7 o   49.300   1.0655   24.330   1.0506   24.330   1.0506  ?   ?    49.300   1.0655  ?   ?       ?      ? 
1 1 1   -6   40    8 o   23.621   1.0079   5.5849   0.4762   5.5849   0.4762  ?   ?    23.621   1.0079  ?   ?       ?      ? 
1 1 1   -6   40    9 o   27.041   1.0622   7.3206   0.5745   7.3206   0.5745  ?   ?    27.041   1.0622  ?   ?       ?      ? 
1 1 1   -6   40   10 o   33.464   1.4195   11.133   0.6136   10.786   0.9769   11.720   1.6497   32.802   1.4891   34.125   2.4171 -1.323174 2.838949 
1 1 1   -6   40   11 o   44.639   1.4075   20.549   0.7995   22.177   1.3025   17.962   2.0705   47.041   1.3845   42.237   2.4511 4.803577 2.815040 
1 1 1   -6   40   12 o   19.867   2.2362   3.6949   0.5584   2.9706   0.8325   5.1702   1.6957   17.178   2.4232   22.556   3.7590 -5.378189 4.472353 
1 1 1   -6   40   13 o   26.773   1.9270   7.0238   0.6016   6.6509   0.8755   7.8428   1.9231   25.744   1.7005   27.802   3.4585 -2.058311 3.853933 
1 1 1   -6   40   14 o   37.464   1.8269   14.807   0.8150   16.239   1.2657   12.217   2.2886   40.230   1.5730   34.698   3.2979 5.531361 3.653860 
1 1 1   -6   40   15 o   31.462   2.1357   10.052   0.7471   10.088   1.0752   9.9686   2.4484   31.696   1.6961   31.227   3.9203 0.4689636 4.271431 
1 1 1   -6   40   16 o   76.889   1.8622   60.971   1.7385   63.756   2.6880   55.870   4.9213   79.670   1.6870   74.108   3.3204 5.561867 3.724358 
1 1 1   -6   40   17 o   56.897   1.8912   33.386   1.2309   34.459   1.8186   31.141   3.8093   58.575   1.5524   55.219   3.4492 3.356289 3.782489 
1 1 1   -6   40   18 o   9.8175   2.8549  -0.2964   0.6702   1.0383   0.9124  -3.9905   2.5252   10.488   3.6004   9.1472   4.4316 1.340676 5.709790 
1 1 1   -6   40   19 f   50.233   1.8286   25.859   1.1064   26.398   1.6865   24.831   3.2164   51.223   1.6463   49.244   3.2658 1.979012 3.657243 
1 1 1   -6   40   20 o   28.637   2.9626   7.7890   0.9668   6.5434   1.3548   10.893   3.3761   25.357   2.6714   31.918   5.2888 -6.560980 5.925146 
1 1 1   -6   40   21 o   32.148   2.4787   10.950   0.8653   11.363   1.2472   10.015   2.8262   33.547   1.8589   30.749   4.5957 2.798754 4.957430 
1 1 1   -6   40   22 o   49.053   2.2156   24.406   1.2365   23.805   1.7910   25.746   3.9936   48.546   1.8446   49.560   4.0290 -1.014721 4.431221 
1 1 1   -6   40   23 o   20.825   3.2853   5.3590   1.0763   8.3958   1.5206  -1.9968   3.6833   28.645   2.6543   13.005   6.0105 15.63986 6.570538 
1 1 1   -6   40   24 o   13.858   4.0886   1.0223   1.0363   0.3164   1.4438   2.8170   3.6710   10.100   4.2361   17.616   6.9944 -7.515531 8.177165 
1 1 1   -6   40   25 o   14.475   4.0513   1.6945   1.0888   1.7388   1.5852   1.5974   3.4775   13.234   4.7255   15.716   6.5820 -2.482093 8.102593 
1 1 1   -6   40   26 o   13.822   3.7542   1.4405   0.9651   2.1658   1.3240  -0.5100   3.5604   14.025   4.3072   13.619   6.1502 0.4060831 7.508419 
1 1 1   -6   40   27 o   19.463   4.3441   4.0074   1.0472   3.2195   1.4070   6.3007   4.0950   16.941   4.1741   21.984   7.6198 -5.043200 8.688224 
1 1 1   -6   40   28 o   22.266   4.5479   5.6070   1.1080   5.1149   1.4039   7.4496   5.2562   22.000   3.1907   22.532   8.5179 -0.5317593 9.095880 
1 1 1   -6   40   29 o   16.905   4.4889   2.9202   1.0558   2.0951   1.3793   5.6125   4.5005   13.664   4.4267   20.146   7.8105 -6.481586 8.977724 
1 1 1   -6   40   30 o   18.466   3.8888   4.2746   1.1335   5.1855   1.6067   2.0920   3.8492   21.387   3.9007   15.545   6.7287 5.842466 7.777594 
1 1 1   -6   40   31 o   11.247   3.8855  -1.5033   1.2081  -2.3194   1.6312   0.8264   4.6571   7.3327   3.5554   15.162   6.9099 -7.829234 7.770936 
1 1 1   -6   40   32 o   21.514   3.8944   6.2863   1.0804   7.1147   1.4377   3.7816   4.3469   25.887   2.7769   17.141   7.2770 8.745842 7.788797 
1 1 1   -6   41    1 o   31.926   0.9815   10.202   0.6267   10.202   0.6267  ?   ?    31.926   0.9815  ?   ?       ?      ? 
1 1 1   -6   41    2 o   55.197   1.1910   30.508   1.3148   30.508   1.3148  ?   ?    55.197   1.1910  ?   ?       ?      ? 
1 1 1   -6   41    3 o   84.494   1.9997   71.667   3.3792   71.667   3.3792  ?   ?    84.494   1.9997  ?   ?       ?      ? 
1 1 1   -6   41    4 o   50.860   2.0476   25.974   2.0828   25.974   2.0828  ?   ?    50.860   2.0476  ?   ?       ?      ? 
1 1 1   -6   41    5 o   99.520   2.1747   99.514   4.3284   99.514   4.3284  ?   ?    99.520   2.1747  ?   ?       ?      ? 
1 1 1   -6   41    6 o   67.290   2.0772   45.484   2.7955   45.484   2.7955  ?   ?    67.290   2.0772  ?   ?       ?      ? 
1 1 1   -6   41    7 o   33.901   0.9651   11.505   0.6543   11.505   0.6543  ?   ?    33.901   0.9651  ?   ?       ?      ? 
1 1 1   -6   41    8 o   42.300   0.9078   17.910   0.7680   17.910   0.7680  ?   ?    42.300   0.9078  ?   ?       ?      ? 
1 1 1   -6   41    9 o   59.679   0.9960   35.657   1.1889   35.657   1.1889  ?   ?    59.679   0.9960  ?   ?       ?      ? 
1 1 1   -6   41   10 o   42.173   1.3666   18.186   0.7351   19.163   1.1889   16.604   1.9261   43.729   1.3593   40.617   2.3711 3.112415 2.733138 
1 1 1   -6   41   11 o   56.133   1.3373   30.791   0.9713   28.235   1.5268   35.260   2.6696   53.069   1.4385   59.196   2.2548 -6.127060 2.674621 
1 1 1   -6   41   12 o   20.641   2.5247   4.5502   0.6028   4.8384   0.9185   3.9997   1.7541   21.932   2.0940   19.351   4.5948 2.581198 5.049501 
1 1 1   -6   41   13 o   26.097   2.5247   7.3711   0.7098   7.9626   1.0537   6.1501   2.1750   28.148   1.8717   24.047   4.6896 4.100870 5.049357 
1 1 1   -6   41   14 o   33.245   2.0694   10.806   0.7982   10.125   1.1551   12.328   2.5835   31.741   1.8195   34.750   3.7174 -3.008919 4.138772 
1 1 1   -6   41   15 o   29.679   2.2710   9.5440   0.8153   11.087   1.3179   7.0410   2.1381   33.187   1.9855   26.171   4.0849 7.016472 4.541909 
1 1 1   -6   41   16 o   39.996   1.8317   16.136   0.8624   16.020   1.2810   16.374   2.6388   39.930   1.6041   40.062   3.2935 -0.1315727 3.663359 
1 1 1   -6   41   17 o   13.659   3.4257   1.5840   0.8387   2.2364   1.2995   0.3963   2.3654   14.527   4.2220   12.791   5.3959 1.736049 6.851378 
1 1 1   -6   41   18 o   42.738   2.3299   19.264   1.1344   20.266   1.6865   17.206   3.4652   44.836   1.8808   40.639   4.2634 4.196224 4.659786 
1 1 1   -6   41   19 o   9.8832   3.2083  -1.3534   0.9705  -0.0399   1.4408  -4.0643   2.9737   9.5806   4.1314   10.186   4.9095 -0.6052246 6.416531 
1 1 1   -6   41   20 o   31.601   2.4042   10.144   0.8928   9.8273   1.3179   10.810   2.7679   31.153   2.1152   32.050   4.3181 -0.8965263 4.808302 
1 1 1   -6   41   21 o   12.833   3.6447   1.0259   0.9058   1.3179   1.3179   0.3840   2.8969   11.965   4.3051   13.701   5.8822 -1.735984 7.289336 
1 1 1   -6   41   22 o   12.886   3.8967   0.7031   0.9486   0.5714   1.2872   1.0721   3.6065   10.165   4.1013   15.607   6.6270 -5.441381 7.793492 
1 1 1   -6   41   23 o   16.262   3.7761   2.6720   0.8743   2.8692   1.1919   2.1289   3.2809   16.232   3.7451   16.292   6.5583 -0.5970383E-01 7.552284 
1 1 1   -6   41   24 o   20.869   4.1199   4.8610   1.0541   4.9859   1.4070   4.4882   4.2025   21.867   3.2171   19.871   7.5857 1.996078 8.239703 
1 1 1   -6   41   25 o   14.063   3.9517   1.5481   0.9899   1.7388   1.3578   1.0353   3.6526   12.911   4.3930   15.216   6.5701 -2.305319 7.903456 
1 1 1   -6   41   26 o   16.940   3.8776   2.8995   0.9902   3.7847   1.2657  -0.2826   4.5496   18.654   3.5211   15.226   6.9098 3.427781 7.755214 
1 1 1   -6   41   27 o   11.711   3.8228  -0.3961   1.0861   0.3564   1.4162  -2.8723   4.6602   9.9298   4.1814   13.493   6.4008 -3.562778 7.645538 
1 1 1   -6   41   28 o   15.307   4.1277   2.3323   1.1006   2.5098   1.5299   1.8770   3.9229   14.782   4.6483   15.833   6.8223 -1.051426 8.255327 
1 1 1   -6   41   29 o   25.128   4.2701   7.1390   1.1831   5.6709   1.6097   11.210   4.4636   22.837   3.5243   27.420   7.7790 -4.582235 8.540135 
1 1 1   -6   41   30 o   19.399   4.7529   4.6681   1.3547   3.4406   1.9415   7.5018   4.4820   16.765   5.2294   22.032   7.9381 -5.267410 9.505753 
1 1 1   -6   41   31 o   22.203   4.8575   6.4567   1.4239   4.8476   2.0214   10.291   4.8169   19.723   5.0912   24.683   8.2742 -4.959923 9.715050 
1 1 1   -6   41   32 o   13.876   4.3802   1.3012   1.2668  -0.0614   1.7326   5.0074   4.7124   9.7946   4.3611   17.957   7.5977 -8.162558 8.760353 
1 1 1   -6   42    1 o   54.604   1.0155   29.851   1.1090   29.851   1.1090  ?   ?    54.604   1.0155  ?   ?       ?      ? 
1 1 1   -6   42    2 o   22.954   1.2313   5.2777   0.5652   5.2777   0.5652  ?   ?    22.954   1.2313  ?   ?       ?      ? 
1 1 1   -6   42    3 o   36.096   2.2341   13.102   1.6128   13.102   1.6128  ?   ?    36.096   2.2341  ?   ?       ?      ? 
1 1 1   -6   42    4 o   20.250   3.3679   4.1533   1.3640   4.1533   1.3640  ?   ?    20.250   3.3679  ?   ?       ?      ? 
1 1 1   -6   42    5 o   49.661   2.1898   24.797   2.1750   24.797   2.1750  ?   ?    49.661   2.1898  ?   ?       ?      ? 
1 1 1   -6   42    6 o   33.269   2.7471   11.164   1.8278   11.164   1.8278  ?   ?    33.269   2.7471  ?   ?       ?      ? 
1 1 1   -6   42    7 o   30.849   2.7584   9.6000   1.7019   9.6000   1.7019  ?   ?    30.849   2.7584  ?   ?       ?      ? 
1 1 1   -6   42    8 o   26.863   1.1779   7.2284   0.6328   7.2284   0.6328  ?   ?    26.863   1.1779  ?   ?       ?      ? 
1 1 1   -6   42    9 f   35.240   0.9371   12.432   0.6605   12.432   0.6605  ?   ?    35.240   0.9371  ?   ?       ?      ? 
1 1 1   -6   42   10 o   54.553   1.0080   29.801   1.0998   29.801   1.0998  ?   ?    54.553   1.0080  ?   ?       ?      ? 
1 1 1   -6   42   11 o   31.912   1.5010   10.229   0.6175   10.168   0.9892   10.331   1.6435   31.833   1.5537   31.991   2.5687 -0.1585865 3.002025 
1 1 1   -6   42   12 o   39.937   1.6693   16.677   0.7988   18.008   1.2380   14.257   2.2518   42.368   1.4610   37.506   3.0019 4.862434 3.338581 
1 1 1   -6   42   13 o   48.713   1.5979   24.630   0.9858   26.745   1.6036   21.255   2.5590   51.614   1.5534   45.813   2.7929 5.801231 3.195827 
1 1 1   -6   42   14 o   8.4471   2.7960  -1.4120   0.7855  -0.8387   1.2534  -2.3747   2.1043   7.7821   3.5597   9.1120   4.3125 -1.329929 5.591915 
1 1 1   -6   42   15 o   16.024   2.8356   2.8758   0.6480   3.9567   0.9247   0.3441   2.1658   19.787   2.3366   12.262   5.1675 7.524555 5.671235 
1 1 1   -6   42   16 o   35.747   2.1312   13.794   0.9168   15.710   1.4623   10.574   2.4576   39.488   1.8515   32.006   3.8393 7.482750 4.262461 
1 1 1   -6   42   17 o   38.291   2.4351   15.656   1.0239   16.620   1.4961   13.566   3.2440   40.604   1.8422   35.978   4.5084 4.626572 4.870232 
1 1 1   -6   42   18 o   15.462   3.0734   2.2980   0.8112   3.7448   1.1551  -1.1151   2.7249   19.118   3.0209   11.806   5.3532 7.312334 6.146778 
1 1 1   -6   42   19 o   17.404   3.1391   3.3441   0.8501   5.0227   1.1827  -0.9462   3.0228   22.190   2.6650   12.619   5.6844 9.571368 6.278100 
1 1 1   -6   42   20 o   16.374   4.0437   2.5361   0.9409   2.1565   1.3025   3.5236   3.3884   14.180   4.2556   18.568   6.8773 -4.388076 8.087478 
1 1 1   -6   42   21 f   10.277   3.3390  -0.7411   0.9100  -0.9032   1.3455  -0.4024   2.8109   7.9627   3.6615   12.590   5.5846 -4.627684 6.677934 
1 1 1   -6   42   22 o   30.591   3.6181   10.034   1.0327   9.6676   1.3824   11.118   4.0827   30.811   2.2434   30.372   6.8796 0.4391441 7.236156 
1 1 1   -6   42   23 o   13.241   3.8868   1.0936   0.8867   0.7711   1.1919   2.0306   3.4621   10.272   4.0119   16.211   6.6584 -5.938329 7.773664 
1 1 1   -6   42   24 o   19.484   3.6846   4.4503   1.0408   5.4559   1.5084   2.2118   3.3577   22.800   3.3078   16.168   6.5850 6.631979 7.369109 
1 1 1   -6   42   25 o   12.036   3.9577  -0.5522   1.1945  -0.4332   1.6343  -0.8755   4.4390   9.4212   4.2141   14.650   6.7005 -5.229212 7.915498 
1 1 1   -6   42   26 o   26.210   4.1712   7.1943   1.2117   5.3975   1.6620   12.030   4.4728   22.424   3.7057   29.996   7.4743 -7.571753 8.342480 
1 1 1   -6   42   27 o   16.536   4.5752   2.7481   1.2199   1.7480   1.6804   5.3975   4.4513   13.104   4.8452   19.968   7.7623 -6.864076 9.150396 
1 1 1   -6   42   28 o   19.418   4.2893   3.6454   0.9036   2.0122   1.1551   9.5140   4.1503   13.317   4.0097   25.519   7.5838 -12.20251 8.578612 
1 1 1   -6   42   29 o   15.954   4.4529   2.2054   1.1234   0.5130   1.5206   6.9919   4.3008   10.339   4.3423   21.569   7.7754 -11.22965 8.905784 
1 1 1   -6   42   30 o   10.140   3.7337  -1.7345   0.8601  -2.0675   1.0291  -0.0399   5.2378   5.3872   2.6542   14.893   6.9797 -9.505521 7.467352 
1 1 1   -6   42   31 o   30.801   4.3026   11.462   1.2950   10.178   1.7388   15.213   5.0749   30.885   2.8149   30.716   8.1318 0.1691265 8.605235 
1 1 1   -6   43    1 o   38.973   0.8868   15.203   0.6912   15.203   0.6912  ?   ?    38.973   0.8868  ?   ?       ?      ? 
1 1 1   -6   43    2 f   20.085   1.3613   4.0427   0.5468   4.0427   0.5468  ?   ?    20.085   1.3613  ?   ?       ?      ? 
1 1 1   -6   43    3 o   45.821   2.3097   21.129   2.1166   21.129   2.1166  ?   ?    45.821   2.3097  ?   ?       ?      ? 
1 1 1   -6   43    4 o   17.293   4.1502   3.1734   1.4193   3.1734   1.4193  ?   ?    17.293   4.1502  ?   ?       ?      ? 
1 1 1   -6   43    5 o   25.091   3.7649   6.4082   1.8893   6.4082   1.8893  ?   ?    25.091   3.7649  ?   ?       ?      ? 
1 1 1   -6   43    6 o   33.249   2.8504   11.173   1.8954   11.173   1.8954  ?   ?    33.249   2.8504  ?   ?       ?      ? 
1 1 1   -6   43    7 o   33.018   2.5353   10.998   1.6742   10.998   1.6742  ?   ?    33.018   2.5353  ?   ?       ?      ? 
1 1 1   -6   43    8 o   14.053   5.1858   1.6650   1.9231   1.6650   1.9231  ?   ?    14.053   5.1858  ?   ?       ?      ? 
1 1 1   -6   43    9 o   28.550   0.9630   8.1623   0.5499   8.1623   0.5499  ?   ?    28.550   0.9630  ?   ?       ?      ? 
1 1 1   -6   43   10 o   12.465   2.0332   1.5636   0.5069   1.5636   0.5069  ?   ?    12.465   2.0332  ?   ?       ?      ? 
1 1 1   -6   43   11 o   12.634   2.6860   1.5736   0.5314   2.1381   0.7895   0.4116   1.6251   14.281   2.8652   10.988   4.5440 3.292186 5.371908 
1 1 1   -6   43   12 o   50.311   1.4819   25.829   0.9165   26.588   1.4223   24.453   2.5774   51.475   1.3816   49.146   2.6222 2.328926 2.963880 
1 1 1   -6   43   13 o   12.818   3.0728   1.4249   0.5611   0.9615   0.8049   2.4914   1.8524   10.019   3.3822   15.616   5.1311 -5.596953 6.145545 
1 1 1   -6   43   14 o   28.319   2.1655   8.1675   0.7847   8.1377   1.2503   8.2176   2.1074   28.382   2.2026   28.256   3.7292 0.1264668 4.331069 
1 1 1   -6   43   15 o   54.460   1.7691   30.408   1.1843   31.190   1.8371   28.990   3.3331   55.674   1.6498   53.246   3.1299 2.427727 3.538115 
1 1 1   -6   43   16 o   15.850   3.3339   2.5245   0.7486   1.7848   1.1766   3.8185   2.0582   13.081   4.0690   18.619   5.2824 -5.538559 6.667883 
1 1 1   -6   43   17 o   23.755   3.4506   6.6476   0.8990   7.5233   1.2902   4.6356   2.9645   27.216   2.3703   20.294   6.4813 6.922117 6.901111 
1 1 1   -6   43   18 o   16.683   3.7358   2.7246   0.8207   2.2272   1.1520   3.9567   2.8539   14.369   3.9066   18.996   6.3688 -4.627830 7.471507 
1 1 1   -6   43   19 o   8.5455   3.0048  -3.3396   0.9512  -4.0366   1.4193  -1.9231   2.8846   5.6958   2.8578   11.395   5.2866 -5.699421 6.009593 
1 1 1   -6   43   20 o   10.433   3.4125  -0.3936   0.7882  -0.0860   1.0260  -1.4131   3.4007   7.9873   3.4659   12.879   5.8796 -4.891334 6.825079 
1 1 1   -6   43   21 o   23.316   3.5881   6.4020   0.9191   6.9888   1.2902   4.9490   3.1949   26.142   2.4677   20.489   6.7386 5.653742 7.176221 
1 1 1   -6   43   22 o   20.492   4.1315   4.7149   1.0853   4.5742   1.5206   5.0657   3.7908   20.479   3.8541   20.505   7.3090 -0.2624893E-01 8.262964 
1 1 1   -6   43   23 o   12.601   3.8309   0.6096   1.0695   0.8079   1.5575   0.1751   3.4130   11.193   4.5134   14.008   6.1912 -2.814674 7.661721 
1 1 1   -6   43   24 o   13.460   4.0283   0.9964   1.1855   0.7619   1.8155   1.4377   3.4161   11.667   4.8120   15.252   6.4618 -3.584969 8.056674 
1 1 1   -6   43   25 o   11.666   3.8165  -0.4289   1.0913  -0.8079   1.5206   0.5345   3.8646   8.5581   3.9173   14.774   6.5512 -6.215403 7.633077 
1 1 1   -6   43   26 f   19.389   4.5638   4.4755   1.2722   4.3131   1.7265   4.9306   4.8353   19.281   4.5458   19.497   7.9151 -0.2156143 9.127625 
1 1 1   -6   43   27 o   18.858   4.1663   4.4218   1.1989   4.7985   1.7326   3.5758   3.8922   20.338   4.3846   17.378   7.0857 2.960554 8.332587 
1 1 1   -6   43   28 o   18.953   3.9283   4.4661   1.2801   6.0948   1.8647   0.9001   4.0827   23.086   4.1932   14.820   6.6439 8.266159 7.856516 
1 1 1   -6   43   29 o   16.167   4.4342   2.8393   1.3447   3.3393   1.7848   1.3117   5.4528   16.448   4.9908   15.886   7.3309 0.5620880 8.868487 
1 1 1   -6   43   30 o   21.336   3.2340   6.0379   1.2806   10.165   1.7910  -4.3192   4.4943   30.832   2.9044   11.841   5.7793 18.99117 6.468062 
1 1 1   -6   44    1 o   16.855   1.3214   2.8477   0.4454   2.8477   0.4454  ?   ?    16.855   1.3214  ?   ?       ?      ? 
1 1 1   -6   44    2 o   45.674   2.0010   20.979   1.8278   20.979   1.8278  ?   ?    45.674   2.0010  ?   ?       ?      ? 
1 1 1   -6   44    3 o   13.620   4.8931   1.6466   1.7019   1.6466   1.7019  ?   ?    13.620   4.8931  ?   ?       ?      ? 
1 1 1   -6   44    4 o   30.864   3.0407   9.6522   1.8770   9.6522   1.8770  ?   ?    30.864   3.0407  ?   ?       ?      ? 
1 1 1   -6   44    5 o   40.153   2.1613   16.232   1.7357   16.232   1.7357  ?   ?    40.153   2.1613  ?   ?       ?      ? 
1 1 1   -6   44    6 o   13.465   4.7869   1.6435   1.6251   1.6435   1.6251  ?   ?    13.465   4.7869  ?   ?       ?      ? 
1 1 1   -6   44    7 o   22.973   3.2562   5.3637   1.4961   5.3637   1.4961  ?   ?    22.973   3.2562  ?   ?       ?      ? 
1 1 1   -6   44    8 o   9.2208   4.0810  -0.4362   1.4899  -0.4362   1.4899  ?   ?    9.2208   4.0810  ?   ?       ?      ? 
1 1 1   -6   44    9 o   14.525   1.8823   2.1228   0.5468   2.1228   0.5468  ?   ?    14.525   1.8823  ?   ?       ?      ? 
1 1 1   -6   44   10 o   34.390   1.0005   11.849   0.6881   11.849   0.6881  ?   ?    34.390   1.0005  ?   ?       ?      ? 
1 1 1   -6   44   11 o   17.756   1.5485   3.1672   0.5499   3.1672   0.5499  ?   ?    17.756   1.5485  ?   ?       ?      ? 
1 1 1   -6   44   12 f   9.7332   2.8658   0.3520   0.5537   0.5284   0.7864  -0.0676   1.8708   8.5864   3.2804   10.880   4.7000 -2.293529 5.731594 
1 1 1   -6   44   13 o   16.614   3.0063   2.8559   0.6533   2.5129   1.0138   3.4775   1.8371   15.362   3.3905   17.866   4.9655 -2.503860 6.012584 
1 1 1   -6   44   14 o   28.274   2.2942   8.4864   0.7424   9.0347   1.1121   7.3851   2.2333   29.933   1.8576   26.615   4.1957 3.318373 4.588490 
1 1 1   -6   44   15 o   30.784   2.3642   10.541   0.8565   12.472   1.3732   7.3390   2.2764   35.135   1.9542   26.434   4.3057 8.700428 4.728387 
1 1 1   -6   44   16 o   26.765   2.4934   6.7916   0.8143   5.4682   1.1858   9.6922   2.5989   23.171   2.5587   30.359   4.2803 -7.187258 4.986835 
1 1 1   -6   44   17 o   18.227   3.4806   3.6249   0.8522   3.7417   1.2902   3.3976   2.5098   18.710   3.5759   17.743   5.9726 0.9663296 6.961234 
1 1 1   -6   44   18 o   40.225   2.6496   18.535   1.1495   21.489   1.7357   12.743   3.4038   46.092   1.8828   34.358   4.9534 11.73405 5.299175 
1 1 1   -6   44   19 o   14.717   3.7785   1.7553   0.7650   0.9738   1.0260   4.0458   3.0075   10.441   3.7945   18.994   6.5352 -8.552196 7.556935 
1 1 1   -6   44   20 o   17.386   3.5859   2.1803   0.8294   0.0952   1.1244   8.0425   3.1611   8.6684   3.6911   26.103   6.1491 -17.43438 7.171899 
1 1 1   -6   44   21 o   56.999   2.4301   37.252   1.5095   43.232   2.2948   25.756   4.4114   65.325   1.7564   48.673   4.5317 16.65226 4.860185 
1 1 1   -6   44   22 o   18.967   3.7029   4.1357   1.0443   5.3637   1.4223   0.7434   3.9291   22.648   3.1400   15.286   6.7072 7.362355 7.405799 
1 1 1   -6   44   23 o   17.791   3.8399   3.5131   0.9615   4.0120   1.2933   2.0675   3.7478   19.228   3.4920   16.354   6.8401 2.873293 7.679883 
1 1 1   -6   44   24 o   11.858   3.8611   0.1906   0.8561   0.3072   1.0568  -0.3072   4.5097   8.7780   3.6492   14.938   6.8057 -6.160058 7.722279 
1 1 1   -6   44   25 o   17.905   4.1569   3.6370   1.0323   3.2686   1.4316   4.5896   3.7018   16.883   4.2416   18.927   7.1503 -2.044453 8.313735 
1 1 1   -6   44   26 o   13.341   4.1516   0.9247   0.8720   0.1014   1.0906   4.2086   4.3499   8.4034   3.6085   18.278   7.4781 -9.874494 8.303198 
1 1 1   -6   44   27 o   19.777   4.0303   4.8733   1.1535   5.4190   1.5882   3.4253   4.2148   22.321   3.5577   17.233   7.2331 5.087667 8.060692 
1 1 1   -6   44   28 o   13.109   4.1621   0.6235   1.2402   1.2564   1.5913  -1.6128   5.6218   11.738   4.6225   14.479   6.9227 -2.740791 8.324154 
1 1 1   -6   44   29 o   14.649   4.3294   2.1381   1.2766   1.5299   1.8524   3.4867   4.1073   12.565   4.9749   16.732   7.0870 -4.167535 8.658816 
1 1 1   -6   45    1 o   10.061   2.8772   1.0506   0.6083   1.0506   0.6083  ?   ?    10.061   2.8772  ?   ?       ?      ? 
1 1 1   -6   45    2 o   25.357   3.8163   6.5802   1.9354   6.5802   1.9354  ?   ?    25.357   3.8163  ?   ?       ?      ? 
1 1 1   -6   45    3 o   15.487   4.6215   2.5190   1.5391   2.5190   1.5391  ?   ?    15.487   4.6215  ?   ?       ?      ? 
1 1 1   -6   45    4 o   41.616   2.6095   17.517   2.1719   17.517   2.1719  ?   ?    41.616   2.6095  ?   ?       ?      ? 
1 1 1   -6   45    5 o   39.545   2.6840   15.833   2.1228   15.833   2.1228  ?   ?    39.545   2.6840  ?   ?       ?      ? 
1 1 1   -6   45    6 o   23.541   4.5130   5.9167   2.0490   5.9167   2.0490  ?   ?    23.541   4.5130  ?   ?       ?      ? 
1 1 1   -6   45    7 o   26.847   2.8606   7.3175   1.5360   7.3175   1.5360  ?   ?    26.847   2.8606  ?   ?       ?      ? 
1 1 1   -6   45    8 o   23.797   4.7639   6.0948   2.1873   6.0948   2.1873  ?   ?    23.797   4.7639  ?   ?       ?      ? 
1 1 1   -6   45    9 o   20.247   4.7627   4.4483   1.8985   4.4483   1.8985  ?   ?    20.247   4.7627  ?   ?       ?      ? 
1 1 1   -6   45   10 o   8.8422   3.8313  -0.1137   1.2503  -0.1137   1.2503  ?   ?    8.8422   3.8313  ?   ?       ?      ? 
1 1 1   -6   45   11 o   17.662   1.6785   3.1396   0.5929   3.1396   0.5929  ?   ?    17.662   1.6785  ?   ?       ?      ? 
1 1 1   -6   45   12 o   12.701   3.0598   1.4871   0.5687   1.3732   0.8172   1.7480   1.8708   11.452   3.3544   13.949   5.1184 -2.497031 6.119620 
1 1 1   -6   45   13 o   29.343   2.2484   8.8898   0.7700   8.9825   1.1459   8.6999   2.3470   29.824   1.9210   28.863   4.0658 0.9607296 4.496773 
1 1 1   -6   45   14 o   13.866   3.3137   1.8353   0.6764   1.7971   0.9708   1.9231   2.2303   12.970   3.6111   14.763   5.5572 -1.792307 6.627365 
1 1 1   -6   45   15 o   11.370   3.2297   0.5658   0.7556   1.2718   1.0783  -1.0875   2.5252   11.427   3.9148   11.314   5.1378 0.1130171 6.459308 
1 1 1   -6   45   16 o   15.688   3.6672   2.3316   0.8152   1.5299   1.1858   4.0950   2.6081   12.296   4.1053   19.080   6.0778 -6.783484 7.334395 
1 1 1   -6   45   17 o   24.987   3.1468   5.6964   0.8734   3.9414   1.1981   10.417   3.2225   19.548   3.0644   30.426   5.4971 -10.87770 6.293557 
1 1 1   -6   45   18 o   12.866   3.6666   1.0695   0.9325   1.3332   1.3793   0.5192   2.8785   12.050   4.3975   13.682   5.8684 -1.632238 7.333190 
1 1 1   -6   45   19 o   11.103   3.5846  -0.7184   1.0325  -1.3763   1.5421   0.6144   3.1242   8.0734   3.7844   14.133   6.0890 -6.059278 7.169184 
1 1 1   -6   45   20 o   39.106   2.6470   15.794   1.0399   15.302   1.4162   17.154   3.9137   38.840   1.8231   39.371   4.9703 -0.5317650 5.294080 
1 1 1   -6   45   21 f   18.531   4.2892   3.4495   0.9788   2.4699   1.3025   6.4113   3.9383   14.869   4.1970   22.193   7.4816 -7.324619 8.578450 
1 1 1   -6   45   22 o   16.688   3.9298   2.8847   1.1024   3.8093   1.5514   0.6144   3.8093   18.406   4.2896   14.969   6.5858 3.437117 7.859653 
1 1 1   -6   45   23 o   15.354   4.0813   2.3436   1.0396   1.7111   1.5237   3.7018   3.2717   12.918   4.6309   17.790   6.7217 -4.872057 8.162507 
1 1 1   -6   45   24 o   12.864   3.9175   0.4949   1.1446   1.4715   1.5329  -2.3839   4.5189   12.323   4.6134   13.405   6.3327 -1.082513 7.834980 
1 1 1   -6   45   25 f   11.115   3.8048  -1.3932   1.2352  -0.9492   1.6558  -2.6972   4.8630   8.7179   4.0295   13.512   6.4553 -4.794454 7.609674 
1 1 1   -6   45   26 o   31.929   4.3505   15.225   1.3858   17.894   1.9046   8.0947   5.0872   41.550   2.2920   22.307   8.3938 19.24324 8.701077 
1 1 1   -6   45   27 o   12.350   3.8929  -0.0368   1.3041   1.2933   1.8155  -3.4283   4.6295   12.156   4.8849   12.543   6.0629 -0.3864355 7.785888 
1 1 1   -6   45   28 o   19.781   4.0235   5.0749   1.1458   5.7323   1.4961   2.9245   4.8937   22.983   3.2547   16.579   7.3595 6.404110 8.047031 
1 1 1   -6   46    1 o   16.281   4.9855   2.8017   1.7756   2.8017   1.7756  ?   ?    16.281   4.9855  ?   ?       ?      ? 
1 1 1   -6   46    2 o   36.945   2.7772   13.852   2.0521   13.852   2.0521  ?   ?    36.945   2.7772  ?   ?       ?      ? 
1 1 1   -6   46    3 o   18.048   4.9211   3.5236   1.8248   3.5236   1.8248  ?   ?    18.048   4.9211  ?   ?       ?      ? 
1 1 1   -6   46    4 o   27.933   2.9309   7.9350   1.6374   7.9350   1.6374  ?   ?    27.933   2.9309  ?   ?       ?      ? 
1 1 1   -6   46    5 o   46.898   2.5219   22.278   2.3654   22.278   2.3654  ?   ?    46.898   2.5219  ?   ?       ?      ? 
1 1 1   -6   46    6 o   11.513   4.8443   0.3133   1.8985   0.3133   1.8985  ?   ?    11.513   4.8443  ?   ?       ?      ? 
1 1 1   -6   46    7 o   34.260   3.1338   11.993   2.1473   11.993   2.1473  ?   ?    34.260   3.1338  ?   ?       ?      ? 
1 1 1   -6   46    8 o   32.168   3.4427   10.629   2.2149   10.629   2.2149  ?   ?    32.168   3.4427  ?   ?       ?      ? 
1 1 1   -6   46    9 o   15.564   5.4702   2.3808   2.1166   2.3808   2.1166  ?   ?    15.564   5.4702  ?   ?       ?      ? 
1 1 1   -6   46   10 o   25.170   3.9605   6.5864   1.9937   6.5864   1.9937  ?   ?    25.170   3.9605  ?   ?       ?      ? 
1 1 1   -6   46   11 o   21.282   1.2774   4.5496   0.5437   4.5496   0.5437  ?   ?    21.282   1.2774  ?   ?       ?      ? 
1 1 1   -6   46   12 o   18.832   1.7128   3.5758   0.6451   3.5758   0.6451  ?   ?    18.832   1.7128  ?   ?       ?      ? 
1 1 1   -6   46   13 o   25.413   2.2825   6.6072   0.6762   6.5249   0.9984   6.7799   2.0951   25.403   1.9651   25.423   4.1205 -0.2022171E-01 4.565098 
1 1 1   -6   46   14 o   9.6455   3.0713  -0.4523   0.7078  -0.9216   1.0322   0.5714   2.2518   6.7039   3.1302   12.587   5.2851 -5.883259 6.142537 
1 1 1   -6   46   15 o   21.887   3.1365   4.8631   0.7338   4.3991   1.0138   6.0795   2.6573   20.772   2.4402   23.002   5.7789 -2.229528 6.273002 
1 1 1   -6   46   16 o   11.104   3.4088  -0.0845   0.7360  -0.8909   1.0076   2.1012   2.7310   6.6246   3.0930   15.584   6.0755 -8.958921 6.817519 
1 1 1   -6   46   17 o   15.760   3.8532   2.3636   0.8227   1.9814   1.1121   3.4499   3.1611   13.517   3.8984   18.002   6.6476 -4.485644 7.706375 
1 1 1   -6   46   18 o   24.864   3.4127   6.8313   0.8864   6.7738   1.2380   6.9765   3.1212   25.720   2.4068   24.008   6.3870 1.711967 6.825410 
1 1 1   -6   46   19 o   15.024   3.7756   1.3985   0.7651  -0.0461   1.0015   6.0733   3.2410   7.9182   3.4299   22.130   6.7273 -14.21168 7.551162 
1 1 1   -6   46   20 o   17.049   4.0064   2.7972   0.8854   1.6865   1.2073   5.8522   3.3208   12.591   4.1424   21.507   6.8589 -8.915576 8.012699 
1 1 1   -6   46   21 o   20.465   4.1198   4.7651   1.0943   4.8323   1.4991   4.5834   4.0520   21.360   3.5091   19.569   7.4550 1.791014 8.239613 
1 1 1   -6   46   22 o   18.947   4.2829   4.1765   1.1440   3.9721   1.6097   4.6787   3.9537   18.629   4.3877   19.265   7.3567 -0.6352253 8.565798 
1 1 1   -6   46   23 o   22.525   4.1362   6.0622   1.1114   5.8952   1.5237   6.5126   4.1073   23.549   3.2351   21.500   7.6136 2.049116 8.272385 
1 1 1   -6   46   24 o   13.708   4.2487   1.1866   1.0946   0.6144   1.4438   2.9798   4.5251   10.351   4.2819   17.064   7.3397 -6.713125 8.497386 
1 1 1   -6   46   25 o   13.874   4.0334   1.2239   1.1344   2.1565   1.4623  -2.0029   5.0596   13.746   4.5589   14.002   6.6552 -0.2553196 8.066868 
1 1 1   -6   46   26 o   14.206   4.2132   1.4110   1.2993   2.2886   1.7172  -1.3179   5.3391   14.033   4.9276   14.379   6.8355 -0.3462105 8.426441 
1 1 1   -6   46   27 o   13.335   4.2095   0.9282   1.1928  -0.1690   1.6466   3.8123   4.3284   9.5137   4.2433   17.156   7.2713 -7.642708 8.418915 
1 1 1   -6   46   28 o   17.780   5.0880   4.0581   1.9016   4.0581   1.9016  ?   ?    17.780   5.0880  ?   ?       ?      ? 
1 1 1   -6   47    1 o   11.415   4.7299   0.4823   1.7664   0.4823   1.7664  ?   ?    11.415   4.7299  ?   ?       ?      ? 
1 1 1   -6   47    2 o   17.298   4.3659   3.2410   1.5114   3.2410   1.5114  ?   ?    17.298   4.3659  ?   ?       ?      ? 
1 1 1   -6   47    3 o   22.382   4.9818   5.4835   2.1719   5.4835   2.1719  ?   ?    22.382   4.9818  ?   ?       ?      ? 
1 1 1   -6   47    4 f   14.770   5.3227   2.0398   2.0152   2.0398   2.0152  ?   ?    14.770   5.3227  ?   ?       ?      ? 
1 1 1   -6   47    5 o   21.986   4.9896   5.3023   2.1443   5.3023   2.1443  ?   ?    21.986   4.9896  ?   ?       ?      ? 
1 1 1   -6   47    6 o   10.370   4.3335   0.3103   1.5022   0.3103   1.5022  ?   ?    10.370   4.3335  ?   ?       ?      ? 
1 1 1   -6   47    7 o   39.183   2.9597   15.701   2.3194   15.701   2.3194  ?   ?    39.183   2.9597  ?   ?       ?      ? 
1 1 1   -6   47    8 f   32.145   3.5121   10.681   2.2579   10.681   2.2579  ?   ?    32.145   3.5121  ?   ?       ?      ? 
1 1 1   -6   47    9 o   10.782   4.6204   0.0952   1.7818   0.0952   1.7818  ?   ?    10.782   4.6204  ?   ?       ?      ? 
1 1 1   -6   47   10 o   41.380   2.6429   17.461   2.1873   17.461   2.1873  ?   ?    41.380   2.6429  ?   ?       ?      ? 
1 1 1   -6   47   11 o   9.6272   2.6997   0.9738   0.5407   0.9738   0.5407  ?   ?    9.6272   2.6997  ?   ?       ?      ? 
1 1 1   -6   47   12 o   11.022   2.5442   1.2872   0.5499   1.2872   0.5499  ?   ?    11.022   2.5442  ?   ?       ?      ? 
1 1 1   -6   47   13 o   14.746   3.1451   2.2336   0.6235   2.2979   0.8786   2.0767   2.1473   14.668   3.0916   14.824   5.4779 -0.1558132 6.290126 
1 1 1   -6   47   14 o   25.019   2.8219   6.7859   0.7984   6.9704   1.1981   6.4174   2.3931   26.166   2.2894   23.873   5.1586 2.293806 5.643740 
1 1 1   -6   47   15 o   9.5287   3.0593  -0.7706   0.8492  -0.0492   1.3117  -2.0951   2.4084   9.0598   3.9249   9.9976   4.6940 -0.9378128 6.118697 
1 1 1   -6   47   16 o   19.880   3.3694   4.2885   0.7924   4.1963   1.1274   4.5066   2.6665   20.173   2.7944   19.588   6.1321 0.5844879 6.738853 
1 1 1   -6   47   17 o   14.395   3.7302   1.8666   0.7726   1.4561   1.0476   3.0198   2.9430   11.811   3.8586   16.978   6.3851 -5.166784 7.460470 
1 1 1   -6   47   18 o   11.475   3.6312  -0.1778   1.0674  -0.4977   1.6527   0.4055   3.0136   9.4018   4.2207   13.549   5.9100 -4.147432 7.262427 
1 1 1   -6   47   19 o   16.840   3.7630   3.1317   0.9192   3.0689   1.3609   3.2625   2.8324   16.549   4.1223   17.130   6.2966 -0.5816631 7.526010 
1 1 1   -6   47   20 o   11.555   3.5764   0.2196   0.9395   0.7557   1.2995  -1.1796   3.3915   10.437   4.1559   12.674   5.8216 -2.236839 7.152789 
1 1 1   -6   47   21 o   14.131   3.5845   1.7252   0.9114   2.6327   1.2257  -0.9062   3.5543   15.265   3.9758   12.996   5.9654 2.269364 7.168949 
1 1 1   -6   47   22 o   14.974   4.2636   2.0691   1.1347   1.5544   1.5944   3.3393   3.9352   12.573   4.7053   17.376   7.1115 -4.802990 8.527200 
1 1 1   -6   47   23 o   18.716   4.4884   4.3280   1.2712   4.2209   1.7572   4.6080   4.5957   18.835   4.6796   18.598   7.6606 0.2370510 8.976849 
1 1 1   -6   47   24 o   29.378   4.2204   11.004   1.2867   11.283   1.7940   10.294   4.5496   32.760   2.7382   25.995   7.9844 6.764771 8.440853 
1 1 1   -6   47   25 o   17.867   4.7165   3.4361   1.2411   1.2964   1.6896   9.3573   4.6756   11.968   4.7473   23.766   8.1513 -11.79830 9.432902 
1 1 1   -6   47   26 o   15.133   4.2510   2.7126   1.3394   2.7126   1.3394  ?   ?    15.133   4.2510  ?   ?       ?      ? 
1 1 1   -6   47   27 o   10.058   4.3674   0.3164   1.6312   0.3164   1.6312  ?   ?    10.058   4.3674  ?   ?       ?      ? 
1 1 1   -6   48    1 o   6.3232   3.0685  -2.0183   1.2196  -2.0183   1.2196  ?   ?    6.3232   3.0685  ?   ?       ?      ? 
1 1 1   -6   48    2 o   16.598   5.0839   2.9891   1.8463   2.9891   1.8463  ?   ?    16.598   5.0839  ?   ?       ?      ? 
1 1 1   -6   48    3 o   25.563   3.3949   6.7430   1.7357   6.7430   1.7357  ?   ?    25.563   3.3949  ?   ?       ?      ? 
1 1 1   -6   48    4 o   32.075   3.3186   10.605   2.1289   10.605   2.1289  ?   ?    32.075   3.3186  ?   ?       ?      ? 
1 1 1   -6   48    5 o   21.542   3.5152   4.8015   1.5145   4.8015   1.5145  ?   ?    21.542   3.5152  ?   ?       ?      ? 
1 1 1   -6   48    6 o   11.884   4.8605   0.7035   1.8371   0.7035   1.8371  ?   ?    11.884   4.8605  ?   ?       ?      ? 
1 1 1   -6   48    7 o   19.184   5.0072   4.0858   1.9415   4.0858   1.9415  ?   ?    19.184   5.0072  ?   ?       ?      ? 
1 1 1   -6   48    8 o   14.927   5.2694   2.2118   1.9661   2.2118   1.9661  ?   ?    14.927   5.2694  ?   ?       ?      ? 
1 1 1   -6   48    9 o   19.529   5.1714   4.2731   2.0521   4.2731   2.0521  ?   ?    19.529   5.1714  ?   ?       ?      ? 
1 1 1   -6   48   10 o   22.544   4.8341   5.6402   2.1166   5.6402   2.1166  ?   ?    22.544   4.8341  ?   ?       ?      ? 
1 1 1   -6   48   11 o   18.929   5.4902   4.0550   2.1995   4.0550   2.1995  ?   ?    18.929   5.4902  ?   ?       ?      ? 
1 1 1   -6   48   12 f   24.802   1.1148   6.1778   0.5530   6.1778   0.5530  ?   ?    24.802   1.1148  ?   ?       ?      ? 
1 1 1   -6   48   13 o   13.344   2.4982   1.8770   0.6420   1.8770   0.6420  ?   ?    13.344   2.4982  ?   ?       ?      ? 
1 1 1   -6   48   14 o   19.332   3.0307   4.1504   0.6794   4.3284   0.9800   3.7478   2.2149   20.576   2.3814   18.089   5.5740 2.486784 6.061435 
1 1 1   -6   48   15 o   19.906   3.0755   4.4751   0.7327   4.7708   1.0875   3.8646   2.2456   21.553   2.5228   18.259   5.6097 3.294037 6.150925 
1 1 1   -6   48   16 o   24.219   3.2238   6.3010   0.8867   5.9167   1.2902   7.1455   2.8355   23.939   2.6949   24.500   5.8574 -0.5618725 6.447568 
1 1 1   -6   48   17 o   11.344   3.0439   0.0844   0.8327   1.9845   1.1950  -4.2824   2.7464   13.440   4.0848   9.2468   4.5141 4.193578 6.087886 
1 1 1   -6   48   18 o   14.396   3.3945   1.9566   0.8663   2.9491   1.2411  -0.3379   2.8692   16.305   3.8606   12.487   5.5845 3.818520 6.789043 
1 1 1   -6   48   19 o   10.870   3.4574  -0.7915   1.0572   0.6605   1.4838  -4.3899   3.6772   10.663   4.3659   11.076   5.3622 -0.4124489 6.914814 
1 1 1   -6   48   20 o   20.267   3.4156   5.1743   0.8867   6.1870   1.2657   2.8047   2.9614   24.395   2.5941   16.139   6.3195 8.256010 6.831238 
1 1 1   -6   48   21 o   14.614   3.8184   2.1200   1.0576   2.8109   1.6005   0.7741   3.1181   15.517   4.7296   13.712   5.9960 1.805139 7.636800 
1 1 1   -6   48   22 o   11.808   4.3732   1.4039   1.3701   1.4039   1.3701  ?   ?    11.808   4.3732  ?   ?       ?      ? 
1 1 1   -6   48   23 o   12.205   3.8744   0.1896   1.1977   0.6820   1.7019  -0.9800   4.0427   11.028   4.6107   13.383   6.2278 -2.354792 7.748820 
1 1 1   -6   48   24 o   16.488   4.5417   3.0662   1.1909   1.9292   1.6312   6.1409   4.4114   13.179   4.7849   19.796   7.7209 -6.616796 9.083335 
1 1 1   -6   48   25 o   18.630   4.5037   4.1687   1.6620   4.1687   1.6620  ?   ?    18.630   4.5037  ?   ?       ?      ? 
1 1 1   -6   48   26 o   13.850   4.1362   1.8263   1.1508   1.7388   1.5636   2.0705   4.3592   12.528   4.6655   15.173   6.8312 -2.645842 8.272367 
1 1 1   -6   49    1 o   29.531   3.5628   9.0470   2.1043   9.0470   2.1043  ?   ?    29.531   3.5628  ?   ?       ?      ? 
1 1 1   -6   49    2 o   15.414   4.6536   2.5682   1.5544   2.5682   1.5544  ?   ?    15.414   4.6536  ?   ?       ?      ? 
1 1 1   -6   49    3 o   32.306   3.2854   10.774   2.1228   10.774   2.1228  ?   ?    32.306   3.2854  ?   ?       ?      ? 
1 1 1   -6   49    4 o   16.632   5.1476   3.0228   1.8862   3.0228   1.8862  ?   ?    16.632   5.1476  ?   ?       ?      ? 
1 1 1   -6   49    5 f   37.840   2.9186   14.696   2.2088   14.696   2.2088  ?   ?    37.840   2.9186  ?   ?       ?      ? 
1 1 1   -6   49    6 o   16.841   5.2246   3.1181   1.9415   3.1181   1.9415  ?   ?    16.841   5.2246  ?   ?       ?      ? 
1 1 1   -6   49    7 o   18.760   5.2748   3.9598   2.0613   3.9598   2.0613  ?   ?    18.760   5.2748  ?   ?       ?      ? 
1 1 1   -6   49    8 o   12.523   5.0200   1.0291   1.9108   1.0291   1.9108  ?   ?    12.523   5.0200  ?   ?       ?      ? 
1 1 1   -6   49    9 o   31.980   3.2180   10.592   2.0582   10.592   2.0582  ?   ?    31.980   3.2180  ?   ?       ?      ? 
1 1 1   -6   49   10 o   15.896   5.5949   2.6388   2.2149   2.6388   2.2149  ?   ?    15.896   5.5949  ?   ?       ?      ? 
1 1 1   -6   49   11 o   38.708   3.1468   15.541   2.4361   15.541   2.4361  ?   ?    38.708   3.1468  ?   ?       ?      ? 
1 1 1   -6   49   12 o   25.894   3.4820   7.0318   1.8033   7.0318   1.8033  ?   ?    25.894   3.4820  ?   ?       ?      ? 
1 1 1   -6   49   13 o   31.660   1.1401   10.079   0.7219   10.079   0.7219  ?   ?    31.660   1.1401  ?   ?       ?      ? 
1 1 1   -6   49   14 o   12.366   2.9034   1.6466   0.7066   1.6466   0.7066  ?   ?    12.366   2.9034  ?   ?       ?      ? 
1 1 1   -6   49   15 o   11.337   3.4431   0.3510   0.9436   0.1966   1.5698   0.5837   2.3654   10.142   4.3413   12.531   5.3454 -2.388764 6.886217 
1 1 1   -6   49   16 o   18.490   2.9988   4.3530   0.7241   5.7170   1.0138   0.9431   2.5344   23.654   2.1429   13.327   5.6018 10.32775 5.997683 
1 1 1   -6   49   17 o   12.005   3.7183   0.1198   1.0356  -0.7680   1.5606   1.8708   3.0781   8.7538   3.9923   15.255   6.2743 -6.501678 7.436695 
1 1 1   -6   49   18 o   14.041   3.8758   1.8109   0.9907   1.7265   1.4561   1.9907   3.0996   12.842   4.5347   15.240   6.2868 -2.398494 7.751583 
1 1 1   -6   49   19 f   13.138   3.5393   1.3127   0.8828   2.1074   1.1981  -0.9124   3.3546   13.683   4.0764   12.594   5.7870 1.088835 7.078628 
1 1 1   -6   49   20 o   22.596   3.6657   6.8209   0.9839   8.0302   1.3548   3.6127   3.5942   27.810   2.4358   17.383   6.9149 10.42665 7.331344 
1 1 1   -6   49   21 o   15.521   4.1810   2.8078   1.3271   2.8078   1.3271  ?   ?    15.521   4.1810  ?   ?       ?      ? 
1 1 1   -6   49   22 f   18.943   4.1855   4.3307   1.1346   3.1703   1.7449   6.4881   3.2440   16.222   4.9371   21.664   6.7600 -5.441923 8.370948 
1 1 1   -6   49   23 o   11.500   4.8025   0.8878   1.8432   0.8878   1.8432  ?   ?    11.500   4.8025  ?   ?       ?      ? 
1 1 1   -6   49   24 o   10.119   3.3463  -1.4424   1.1211   0.1444   1.5913  -5.2255   3.7939   9.8005   4.2845   10.438   5.1413 -0.6379747 6.692584 
1 1 1   -6   50    1 o   34.009   2.3215   11.775   1.5790   11.775   1.5790  ?   ?    34.009   2.3215  ?   ?       ?      ? 
1 1 1   -6   50    2 o   32.050   3.2829   10.644   2.1043   10.644   2.1043  ?   ?    32.050   3.2829  ?   ?       ?      ? 
1 1 1   -6   50    3 o   18.927   4.3283   3.9444   1.6036   3.9444   1.6036  ?   ?    18.927   4.3283  ?   ?       ?      ? 
1 1 1   -6   50    4 o   19.480   4.7447   4.2363   1.8340   4.2363   1.8340  ?   ?    19.480   4.7447  ?   ?       ?      ? 
1 1 1   -6   50    5 o   13.163   5.0537   1.4408   1.8739   1.4408   1.8739  ?   ?    13.163   5.0537  ?   ?       ?      ? 
1 1 1   -6   50    6 o   17.595   5.2766   3.4775   2.0029   3.4775   2.0029  ?   ?    17.595   5.2766  ?   ?       ?      ? 
1 1 1   -6   50    7 o   26.922   4.4216   7.7660   2.3808   7.7660   2.3808  ?   ?    26.922   4.4216  ?   ?       ?      ? 
1 1 1   -6   50    8 o   33.157   3.5716   11.526   2.3685   11.526   2.3685  ?   ?    33.157   3.5716  ?   ?       ?      ? 
1 1 1   -6   50    9 o   17.388   5.7072   3.4099   2.2917   3.4099   2.2917  ?   ?    17.388   5.7072  ?   ?       ?      ? 
1 1 1   -6   50   10 o   18.594   5.5200   4.0028   2.1995   4.0028   2.1995  ?   ?    18.594   5.5200  ?   ?       ?      ? 
1 1 1   -6   50   11 o   7.6438   3.6708  -2.1135   1.6251  -2.1135   1.6251  ?   ?    7.6438   3.6708  ?   ?       ?      ? 
1 1 1   -6   50   12 o   14.161   5.0725   2.0582   1.8278   2.0582   1.8278  ?   ?    14.161   5.0725  ?   ?       ?      ? 
1 1 1   -6   50   13 o   40.677   3.1568   17.338   2.5682   17.338   2.5682  ?   ?    40.677   3.1568  ?   ?       ?      ? 
1 1 1   -6   50   14 o   14.272   2.2493   2.0859   0.6420   2.0859   0.6420  ?   ?    14.272   2.2493  ?   ?       ?      ? 
1 1 1   -6   50   15 o   24.743   2.8057   6.2155   0.7697   5.4221   1.0936   8.1009   2.5989   22.967   2.3809   26.519   5.0813 -3.552473 5.611443 
1 1 1   -6   50   16 o   16.885   2.9362   3.4323   0.7550   4.9275   1.0537  -0.3471   2.6634   21.850   2.4112   11.920   5.3545 9.930231 5.872325 
1 1 1   -6   50   17 o   15.698   3.4896   2.7205   0.7756   2.4330   1.1489   3.3178   2.3869   14.693   3.8597   16.703   5.8148 -2.009847 6.979240 
1 1 1   -6   50   18 o   15.037   3.5737   2.4984   0.8577   2.7156   1.2780   2.0552   2.6081   15.420   4.0799   14.653   5.8686 0.7669401 7.147453 
1 1 1   -6   50   19 o   9.9515   3.1693  -0.4718   0.9102   0.3594   1.3947  -2.0337   2.6204   9.7472   4.1291   10.156   4.8092 -0.4084816 6.338662 
1 1 1   -6   50   20 o   11.332   3.4577  -0.4970   1.0036  -2.5006   1.6312   2.7064   2.6081   7.2212   3.5169   15.443   5.9544 -8.222104 6.915431 
1 1 1   -6   50   21 o   19.145   4.0912   4.1402   0.9256   3.3147   1.2288   6.6601   3.7509   17.088   3.6999   21.203   7.2981 -4.114361 8.182384 
1 1 1   -6   50   22 o   21.916   3.1329   5.1763   1.3732   5.1763   1.3732  ?   ?    21.916   3.1329  ?   ?       ?      ? 
1 1 1   -6   50   23 f   8.5570   3.8442  -0.2918   1.3732  -0.2918   1.3732  ?   ?    8.5570   3.8442  ?   ?       ?      ? 
1 1 1   -6   51    1 o   8.7729   4.0537  -1.1428   1.6742  -1.1428   1.6742  ?   ?    8.7729   4.0537  ?   ?       ?      ? 
1 1 1   -6   51    2 o   13.262   4.8081   1.6927   1.6466   1.6927   1.6466  ?   ?    13.262   4.8081  ?   ?       ?      ? 
1 1 1   -6   51    3 o   15.997   5.2655   2.8078   1.9507   2.8078   1.9507  ?   ?    15.997   5.2655  ?   ?       ?      ? 
1 1 1   -6   51    4 o   15.136   5.4904   2.3194   2.1473   2.3194   2.1473  ?   ?    15.136   5.4904  ?   ?       ?      ? 
1 1 1   -6   51    5 o   27.846   3.6571   8.1746   2.0367   8.1746   2.0367  ?   ?    27.846   3.6571  ?   ?       ?      ? 
1 1 1   -6   51    6 o   43.012   2.4283   18.954   2.0890   18.954   2.0890  ?   ?    43.012   2.4283  ?   ?       ?      ? 
1 1 1   -6   51    7 o   31.902   2.9178   10.546   1.8616   10.546   1.8616  ?   ?    31.902   2.9178  ?   ?       ?      ? 
1 1 1   -6   51    8 o   16.731   4.4613   3.1488   1.5206   3.1488   1.5206  ?   ?    16.731   4.4613  ?   ?       ?      ? 
1 1 1   -6   51    9 o   30.694   3.8683   10.055   2.3747   10.055   2.3747  ?   ?    30.694   3.8683  ?   ?       ?      ? 
1 1 1   -6   51   10 o   11.370   4.9580   0.0829   2.1197   0.0829   2.1197  ?   ?    11.370   4.9580  ?   ?       ?      ? 
1 1 1   -6   51   11 o   10.296   4.5531  -0.2243   1.8493  -0.2243   1.8493  ?   ?    10.296   4.5531  ?   ?       ?      ? 
1 1 1   -6   51   12 o   25.052   3.6113   6.6632   1.8094   6.6632   1.8094  ?   ?    25.052   3.6113  ?   ?       ?      ? 
1 1 1   -6   51   13 o   16.506   5.8716   3.0659   2.4453   3.0659   2.4453  ?   ?    16.506   5.8716  ?   ?       ?      ? 
1 1 1   -6   51   14 o   6.8831   2.8557   0.1628   0.6451   0.1628   0.6451  ?   ?    6.8831   2.8557  ?   ?       ?      ? 
1 1 1   -6   51   15 o   8.0589   3.6632  -0.5683   1.2902  -0.5683   1.2902  ?   ?    8.0589   3.6632  ?   ?       ?      ? 
1 1 1   -6   51   16 o   15.398   3.4217   2.6266   1.0260   2.6266   1.0260  ?   ?    15.398   3.4217  ?   ?       ?      ? 
1 1 1   -6   51   17 o   10.312   3.8675   0.9708   1.0783   0.9708   1.0783  ?   ?    10.312   3.8675  ?   ?       ?      ? 
1 1 1   -6   51   18 o   17.024   3.3771   3.4601   0.8950   4.3039   1.3179   1.6742   2.7894   19.977   3.2984   14.071   5.8941 5.906198 6.754234 
1 1 1   -6   51   19 f   12.732   4.3631   1.7818   1.3394   1.7818   1.3394  ?   ?    12.732   4.3631  ?   ?       ?      ? 
1 1 1   -6   51   20 o   11.785   3.5318   0.9067   0.9056   0.7803   1.3609   1.1581   2.7064   10.372   4.2037   13.198   5.6766 -2.826879 7.063612 
1 1 1   -6   51   21 o   14.721   4.7583   2.6051   1.5944   2.6051   1.5944  ?   ?    14.721   4.7583  ?   ?       ?      ? 
1 1 1   -6   51   22 o   11.071   4.3021   1.1520   1.3670   1.1520   1.3670  ?   ?    11.071   4.3021  ?   ?       ?      ? 
1 1 1   -6   52    1 o   14.209   5.2696   1.9753   1.9907   1.9753   1.9907  ?   ?    14.209   5.2696  ?   ?       ?      ? 
1 1 1   -6   52    2 o   8.9379   4.0557  -0.6697   1.5667  -0.6697   1.5667  ?   ?    8.9379   4.0557  ?   ?       ?      ? 
1 1 1   -6   52    3 o   21.072   4.9788   5.0934   2.0675   5.0934   2.0675  ?   ?    21.072   4.9788  ?   ?       ?      ? 
1 1 1   -6   52    4 o   24.943   3.5840   6.5802   1.7879   6.5802   1.7879  ?   ?    24.943   3.5840  ?   ?       ?      ? 
1 1 1   -6   52    5 f   9.0825   4.2224  -1.3087   1.8524  -1.3087   1.8524  ?   ?    9.0825   4.2224  ?   ?       ?      ? 
1 1 1   -6   52    6 o   9.5795   4.2700  -0.3840   1.6650  -0.3840   1.6650  ?   ?    9.5795   4.2700  ?   ?       ?      ? 
1 1 1   -6   52    7 o   27.378   4.2976   8.1623   2.3531   8.1623   2.3531  ?   ?    27.378   4.2976  ?   ?       ?      ? 
1 1 1   -6   52    8 o   26.752   4.2373   7.7722   2.2671   7.7722   2.2671  ?   ?    26.752   4.2373  ?   ?       ?      ? 
1 1 1   -6   52    9 o   22.555   3.3914   5.3637   1.5299   5.3637   1.5299  ?   ?    22.555   3.3914  ?   ?       ?      ? 
1 1 1   -6   52   10 o   9.1098   4.1545  -0.8141   1.6896  -0.8141   1.6896  ?   ?    9.1098   4.1545  ?   ?       ?      ? 
1 1 1   -6   52   11 o   15.087   5.7475   2.3163   2.4084   2.3163   2.4084  ?   ?    15.087   5.7475  ?   ?       ?      ? 
1 1 1   -6   52   12 o   7.1299   3.5236  -3.7632   1.8493  -3.7632   1.8493  ?   ?    7.1299   3.5236  ?   ?       ?      ? 
1 1 1   -6   52   13 o   29.470   4.3521   9.6584   2.5651   9.6584   2.5651  ?   ?    29.470   4.3521  ?   ?       ?      ? 
1 1 1   -6   52   14 o   15.073   5.6503   2.4760   2.3009   2.4760   2.3009  ?   ?    15.073   5.6503  ?   ?       ?      ? 
1 1 1   -6   52   15 o   17.127   2.3766   3.0413   0.8141   3.0413   0.8141  ?   ?    17.127   2.3766  ?   ?       ?      ? 
1 1 1   -6   52   16 o   10.938   3.2329   1.3148   0.7557   1.3148   0.7557  ?   ?    10.938   3.2329  ?   ?       ?      ? 
1 1 1   -6   52   17 o   13.263   3.9485   1.9937   1.1244   1.9937   1.1244  ?   ?    13.263   3.9485  ?   ?       ?      ? 
1 1 1   -6   52   18 o   8.4771   3.7327  -0.0829   1.2257  -0.0829   1.2257  ?   ?    8.4771   3.7327  ?   ?       ?      ? 
1 1 1   -6   52   19 o   19.381   3.0037   4.0243   1.1643   4.0243   1.1643  ?   ?    19.381   3.0037  ?   ?       ?      ? 
1 1 1   -6   52   20 o   14.355   4.5487   2.4607   1.4623   2.4607   1.4623  ?   ?    14.355   4.5487  ?   ?       ?      ? 
1 1 1   -6   52   21 o   13.946   4.5089   2.3470   1.4316   2.3470   1.4316  ?   ?    13.946   4.5089  ?   ?       ?      ? 
1 1 1   -6   53    1 o   11.747   4.7356   0.9370   1.7142   0.9370   1.7142  ?   ?    11.747   4.7356  ?   ?       ?      ? 
1 1 1   -6   53    2 f   24.361   4.6619   6.7031   2.1903   6.7031   2.1903  ?   ?    24.361   4.6619  ?   ?       ?      ? 
1 1 1   -6   53    3 f   16.874   5.2868   3.2809   1.9814   3.2809   1.9814  ?   ?    16.874   5.2868  ?   ?       ?      ? 
1 1 1   -6   53    4 o   21.184   5.0763   5.2040   2.1258   5.2040   2.1258  ?   ?    21.184   5.0763  ?   ?       ?      ? 
1 1 1   -6   53    5 f   16.677   5.6688   3.1642   2.2610   3.1642   2.2610  ?   ?    16.677   5.6688  ?   ?       ?      ? 
1 1 1   -6   53    6 o   10.758   4.7475  -0.1536   1.9968  -0.1536   1.9968  ?   ?    10.758   4.7475  ?   ?       ?      ? 
1 1 1   -6   53    7 o   19.134   5.6017   4.3837   2.2794   4.3837   2.2794  ?   ?    19.134   5.6017  ?   ?       ?      ? 
1 1 1   -6   53    8 o   30.025   4.1130   9.8365   2.4699   9.8365   2.4699  ?   ?    30.025   4.1130  ?   ?       ?      ? 
1 1 1   -6   53    9 f   22.594   4.3991   5.7999   1.9169   5.7999   1.9169  ?   ?    22.594   4.3991  ?   ?       ?      ? 
1 1 1   -6   53   10 o   17.825   5.7907   3.8799   2.3593   3.8799   2.3593  ?   ?    17.825   5.7907  ?   ?       ?      ? 
1 1 1   -6   53   11 o   16.282   5.8036   3.1058   2.3900   3.1058   2.3900  ?   ?    16.282   5.8036  ?   ?       ?      ? 
1 1 1   -6   53   12 o   11.406   4.6711   0.8663   1.6988   0.8663   1.6988  ?   ?    11.406   4.6711  ?   ?       ?      ? 
1 1 1   -6   53   13 o   6.5139   3.2810  -5.4927   1.9476  -5.4927   1.9476  ?   ?    6.5139   3.2810  ?   ?       ?      ? 
1 1 1   -6   53   14 o   16.463   5.8866   3.3731   2.4607   3.3731   2.4607  ?   ?    16.463   5.8866  ?   ?       ?      ? 
1 1 1   -6   53   15 o   15.291   4.9975   2.7709   1.7572   2.7709   1.7572  ?   ?    15.291   4.9975  ?   ?       ?      ? 
1 1 1   -6   53   16 o   10.002   3.4207   1.0353   0.8233   1.0353   0.8233  ?   ?    10.002   3.4207  ?   ?       ?      ? 
1 1 1   -6   53   17 o   10.471   3.8925   1.0629   1.0875   1.0629   1.0875  ?   ?    10.471   3.8925  ?   ?       ?      ? 
1 1 1   -6   53   18 o   25.479   2.6827   6.8659   1.3670   6.8659   1.3670  ?   ?    25.479   2.6827  ?   ?       ?      ? 
1 1 1   -6   53   19 o   12.038   5.4819  -0.1014   2.9184  -0.1014   2.9184  ?   ?    12.038   5.4819  ?   ?       ?      ? 
1 1 1   -6   54    1 o   18.990   5.6003   4.3653   2.2702   4.3653   2.2702  ?   ?    18.990   5.6003  ?   ?       ?      ? 
1 1 1   -6   54    2 o   19.395   4.9612   4.4237   1.9323   4.4237   1.9323  ?   ?    19.395   4.9612  ?   ?       ?      ? 
1 1 1   -6   54    3 o   15.423   5.2862   2.7034   1.9661   2.7034   1.9661  ?   ?    15.423   5.2862  ?   ?       ?      ? 
1 1 1   -6   54    4 o   8.4549   3.7850  -0.3686   1.3210  -0.3686   1.3210  ?   ?    8.4549   3.7850  ?   ?       ?      ? 
1 1 1   -6   54    5 o   14.124   4.8623   2.2026   1.6650   2.2026   1.6650  ?   ?    14.124   4.8623  ?   ?       ?      ? 
1 1 1   -6   54    6 f   8.0338   3.8301  -1.7910   1.6896  -1.7910   1.6896  ?   ?    8.0338   3.8301  ?   ?       ?      ? 
1 1 1   -6   54    7 o   9.4118   4.2931  -0.7619   1.8063  -0.7619   1.8063  ?   ?    9.4118   4.2931  ?   ?       ?      ? 
1 1 1   -6   54    8 o   17.536   5.3719   3.7202   2.0613   3.7202   2.0613  ?   ?    17.536   5.3719  ?   ?       ?      ? 
1 1 1   -6   54    9 o   34.231   3.4552   12.589   2.3654   12.589   2.3654  ?   ?    34.231   3.4552  ?   ?       ?      ? 
1 1 1   -6   54   10 f   10.651   4.4561   0.5837   1.5913   0.5837   1.5913  ?   ?    10.651   4.4561  ?   ?       ?      ? 
1 1 1   -6   54   11 o   21.157   5.6543   5.6832   2.4392   5.6832   2.4392  ?   ?    21.157   5.6543  ?   ?       ?      ? 
1 1 1   -6   54   12 o   15.669   4.9548   2.9522   1.7357   2.9522   1.7357  ?   ?    15.669   4.9548  ?   ?       ?      ? 
1 1 1   -6   54   13 o   13.203   5.6532   1.0353   2.6634   1.0353   2.6634  ?   ?    13.203   5.6532  ?   ?       ?      ? 
1 1 1   -6   54   14 o   8.1769   4.0498  -4.7002   2.4760  -4.7002   2.4760  ?   ?    8.1769   4.0498  ?   ?       ?      ? 
1 1 1   -6   54   15 o   8.4295   4.0003  -1.6312   1.8217  -1.6312   1.8217  ?   ?    8.4295   4.0003  ?   ?       ?      ? 
1 1 1   -6   54   16 o   12.266   5.3553   0.6758   2.4791   0.6758   2.4791  ?   ?    12.266   5.3553  ?   ?       ?      ? 
1 1 1   -6   54   17 o   17.427   6.0022   4.0919   2.5375   4.0919   2.5375  ?   ?    17.427   6.0022  ?   ?       ?      ? 
1 1 1   -6   55    1 o   16.561   5.3884   3.2809   2.0429   3.2809   2.0429  ?   ?    16.561   5.3884  ?   ?       ?      ? 
1 1 1   -6   55    2 o   13.445   5.2932   1.6773   2.0859   1.6773   2.0859  ?   ?    13.445   5.2932  ?   ?       ?      ? 
1 1 1   -6   55    3 o   12.361   5.2003   0.8847   2.1873   0.8847   2.1873  ?   ?    12.361   5.2003  ?   ?       ?      ? 
1 1 1   -6   55    4 o   19.833   5.7668   4.9275   2.4238   4.9275   2.4238  ?   ?    19.833   5.7668  ?   ?       ?      ? 
1 1 1   -6   55    5 o   13.898   5.4727   1.8708   2.2303   1.8708   2.2303  ?   ?    13.898   5.4727  ?   ?       ?      ? 
1 1 1   -6   55    6 o   6.6012   3.2531  -3.0382   1.5483  -3.0382   1.5483  ?   ?    6.6012   3.2531  ?   ?       ?      ? 
1 1 1   -6   55    7 o   8.3628   3.9466  -1.5452   1.7480  -1.5452   1.7480  ?   ?    8.3628   3.9466  ?   ?       ?      ? 
1 1 1   -6   55    8 o   12.621   5.3248   1.0598   2.3040   1.0598   2.3040  ?   ?    12.621   5.3248  ?   ?       ?      ? 
1 1 1   -6   55    9 o   14.063   5.3708   2.1197   2.1074   2.1197   2.1074  ?   ?    14.063   5.3708  ?   ?       ?      ? 
1 1 1   -6   55   10 f   5.6939   2.7782  -1.7572   1.0353  -1.7572   1.0353  ?   ?    5.6939   2.7782  ?   ?       ?      ? 
1 1 1   -6   55   11 o   15.095   5.7354   2.5897   2.3931   2.5897   2.3931  ?   ?    15.095   5.7354  ?   ?       ?      ? 
1 1 1   -6   55   12 o   10.422   4.4984   0.3441   1.7111   0.3441   1.7111  ?   ?    10.422   4.4984  ?   ?       ?      ? 
1 1 1   -6   55   13 o   8.8717   4.3205  -3.2686   2.4607  -3.2686   2.4607  ?   ?    8.8717   4.3205  ?   ?       ?      ? 
1 1 1   -6   55   14 o   14.516   5.8032   2.3040   2.5436   2.3040   2.5436  ?   ?    14.516   5.8032  ?   ?       ?      ? 
1 1 1   -6   55   15 o   11.305   4.6961   0.9124   1.7480   0.9124   1.7480  ?   ?    11.305   4.6961  ?   ?       ?      ? 
1 1 1   -6   55   16 o   10.108   4.7814  -1.6189   2.5835  -1.6189   2.5835  ?   ?    10.108   4.7814  ?   ?       ?      ? 
1 1 1   -6   56    1 o   17.783   5.4948   3.9813   2.1504   3.9813   2.1504  ?   ?    17.783   5.4948  ?   ?       ?      ? 
1 1 1   -6   56    2 o   8.7284   3.9806  -0.6359   1.5514  -0.6359   1.5514  ?   ?    8.7284   3.9806  ?   ?       ?      ? 
1 1 1   -6   56    3 o   9.8294   4.1448   0.4147   1.3947   0.4147   1.3947  ?   ?    9.8294   4.1448  ?   ?       ?      ? 
1 1 1   -6   56    4 o   14.061   5.0690   2.2180   1.8278   2.2180   1.8278  ?   ?    14.061   5.0690  ?   ?       ?      ? 
1 1 1   -6   56    5 o   25.132   4.5224   7.3390   2.1903   7.3390   2.1903  ?   ?    25.132   4.5224  ?   ?       ?      ? 
1 1 1   -6   56    6 o   9.6104   4.2717  -0.1966   1.6558  -0.1966   1.6558  ?   ?    9.6104   4.2717  ?   ?       ?      ? 
1 1 1   -6   56    7 o   11.988   5.1653   0.6267   2.2487   0.6267   2.2487  ?   ?    11.988   5.1653  ?   ?       ?      ? 
1 1 1   -6   56    8 o   9.7195   4.2945  -0.0522   1.6404  -0.0522   1.6404  ?   ?    9.7195   4.2945  ?   ?       ?      ? 
1 1 1   -6   56    9 o   8.3229   3.9334  -1.5176   1.7449  -1.5176   1.7449  ?   ?    8.3229   3.9334  ?   ?       ?      ? 
1 1 1   -6   56   10 o   9.7858   4.6085  -1.6128   2.3593  -1.6128   2.3593  ?   ?    9.7858   4.6085  ?   ?       ?      ? 
1 1 1   -6   56   11 o   13.634   5.7663   1.5391   2.7126   1.5391   2.7126  ?   ?    13.634   5.7663  ?   ?       ?      ? 
1 1 1   -6   56   12 o   12.377   5.3655   0.8264   2.4545   0.8264   2.4545  ?   ?    12.377   5.3655  ?   ?       ?      ? 
1 1 1   -6   56   13 o   13.586   5.6247   1.7848   2.4945   1.7848   2.4945  ?   ?    13.586   5.6247  ?   ?       ?      ? 
1 1 1   -6   57    1 o   11.726   5.2715  -0.0307   2.5866  -0.0307   2.5866  ?   ?    11.726   5.2715  ?   ?       ?      ? 
1 1 1   -6   57    2 o   9.5153   4.3413  -0.6298   1.8493  -0.6298   1.8493  ?   ?    9.5153   4.3413  ?   ?       ?      ? 
1 1 1   -6   57    3 o   17.231   5.7870   3.8431   2.3562   3.8431   2.3562  ?   ?    17.231   5.7870  ?   ?       ?      ? 
1 1 1   -6   57    4 o   15.754   6.1592   3.0013   2.8109   3.0013   2.8109  ?   ?    15.754   6.1592  ?   ?       ?      ? 
1 1 1   -6   57    5 o   9.8789   4.6739  -1.8125   2.4699  -1.8125   2.4699  ?   ?    9.8789   4.6739  ?   ?       ?      ? 
1 1 1   -6   57    6 o   16.281   4.9387   3.2655   1.7480   3.2655   1.7480  ?   ?    16.281   4.9387  ?   ?       ?      ? 
1 1 1   -6   57    7 o   24.203   4.7905   7.0564   2.2364   7.0564   2.2364  ?   ?    24.203   4.7905  ?   ?       ?      ? 
1 1 1   -6   57    8 o   13.167   5.2610   1.7111   2.0890   1.7111   2.0890  ?   ?    13.167   5.2610  ?   ?       ?      ? 
1 1 1   -6   57    9 o   25.404   3.0655   6.9519   1.5575   6.9519   1.5575  ?   ?    25.404   3.0655  ?   ?       ?      ? 
1 1 1   -6   57   10 o   14.593   5.9470   2.3654   2.7402   2.3654   2.7402  ?   ?    14.593   5.9470  ?   ?       ?      ? 
1 1 1   -6   57   11 o   9.6822   4.6337  -2.0828   2.5344  -2.0828   2.5344  ?   ?    9.6822   4.6337  ?   ?       ?      ? 
1 1 1   -6   58    1 o   10.516   4.8908  -1.0383   2.4883  -1.0383   2.4883  ?   ?    10.516   4.8908  ?   ?       ?      ? 
1 1 1   -6   58    2 o   10.905   5.1460  -1.7203   2.9706  -1.7203   2.9706  ?   ?    10.905   5.1460  ?   ?       ?      ? 
1 1 1   -6   58    3 o   12.127   5.1937   0.8909   2.2487   0.8909   2.2487  ?   ?    12.127   5.1937  ?   ?       ?      ? 
1 1 1   -6   58    4 o   14.807   5.5844   2.6296   2.2548   2.6296   2.2548  ?   ?    14.807   5.5844  ?   ?       ?      ? 
1 1 1   -6   58    5 o   14.345   5.6774   2.3286   2.4115   2.3286   2.4115  ?   ?    14.345   5.6774  ?   ?       ?      ? 
1 1 1   -6   58    6 o   16.847   7.0158   3.8891   3.9168   3.8891   3.9168  ?   ?    16.847   7.0158  ?   ?       ?      ? 
1 1 1   -6   58    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0    1 o  212.061   2.7810  450.029   11.790  450.029   11.790  450.029   11.790  212.061   2.7810  212.061   2.7810 0.000000 0.000000 
1 1 1   -5    0    2 o  333.308   4.1393  1112.00   27.583  1112.00   27.583  1112.00   27.583  333.308   4.1393  333.308   4.1393 0.000000 0.000000 
1 1 1   -5    0    3 o   28.876   0.9919   8.3681   0.5714   8.3681   0.5714   8.3681   0.5714   28.876   0.9919   28.876   0.9919 0.000000 0.000000 
1 1 1   -5    0    4 o  399.432   4.9185  1597.35   39.279  1597.35   39.279  1597.35   39.279  399.432   4.9185  399.432   4.9185 0.000000 0.000000 
1 1 1   -5    0    5 o  105.267   1.6439  110.902   3.4591  110.902   3.4591  110.902   3.4591  105.267   1.6439  105.267   1.6439 0.000000 0.000000 
1 1 1   -5    0    6 o  370.387   4.7563  1373.45   35.220  1373.45   35.220  1373.45   35.220  370.387   4.7563  370.387   4.7563 0.000000 0.000000 
1 1 1   -5    0    7 o  330.765   4.3306  1095.16   28.637  1095.16   28.637  1095.16   28.637  330.765   4.3306  330.765   4.3306 0.000000 0.000000 
1 1 1   -5    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0    9 o  206.726   3.1118  427.720   12.859  427.720   12.859  427.720   12.859  206.726   3.1118  206.726   3.1118 0.000000 0.000000 
1 1 1   -5    0   10 o  264.707   3.4742  701.190   18.386  701.190   18.386  701.190   18.386  264.707   3.4742  264.707   3.4742 0.000000 0.000000 
1 1 1   -5    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0   12 o  181.127   2.6658  328.314   9.6522  328.314   9.6522  328.314   9.6522  181.127   2.6658  181.127   2.6658 0.000000 0.000000 
1 1 1   -5    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0   15 o  149.546   2.3462  223.826   7.0134  223.826   7.0134  223.826   7.0134  149.546   2.3462  149.546   2.3462 0.000000 0.000000 
1 1 1   -5    0   16 o  141.319   2.1249  199.864   6.0027  199.864   6.0027  199.864   6.0027  141.319   2.1249  141.319   2.1249 0.000000 0.000000 
1 1 1   -5    0   17 o  246.590   3.3021  608.572   16.279  608.572   16.279  608.572   16.279  246.590   3.3021  246.590   3.3021 0.000000 0.000000 
1 1 1   -5    0   18 o   43.227   1.4355   18.748   1.2380   18.748   1.2380   18.748   1.2380   43.227   1.4355   43.227   1.4355 0.000000 0.000000 
1 1 1   -5    0   19 f   59.048   1.5371   34.941   1.8125   34.941   1.8125   34.941   1.8125   59.048   1.5371   59.048   1.5371 0.000000 0.000000 
1 1 1   -5    0   20 o   74.950   1.9210   56.297   2.8754   56.297   2.8754   56.297   2.8754   74.950   1.9210   74.950   1.9210 0.000000 0.000000 
1 1 1   -5    0   21 o   34.068   1.5442   11.680   1.0476   11.680   1.0476   11.680   1.0476   34.068   1.5442   34.068   1.5442 0.000000 0.000000 
1 1 1   -5    0   22 o  266.667   3.4567  712.089   18.429  712.089   18.429  712.089   18.429  266.667   3.4567  266.667   3.4567 0.000000 0.000000 
1 1 1   -5    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0   24 o   45.244   1.8295   20.576   1.6497   20.576   1.6497   20.576   1.6497   45.244   1.8295   45.244   1.8295 0.000000 0.000000 
1 1 1   -5    0   25 f  196.511   2.7189  386.660   10.681  386.660   10.681  386.660   10.681  196.511   2.7189  196.511   2.7189 0.000000 0.000000 
1 1 1   -5    0   26 o   25.387   2.7171   6.6693   1.3517   6.6693   1.3517   6.6693   1.3517   25.387   2.7171   25.387   2.7171 0.000000 0.000000 
1 1 1   -5    0   27 o  211.723   3.0470  449.141   12.896  449.141   12.896  449.141   12.896  211.723   3.0470  211.723   3.0470 0.000000 0.000000 
1 1 1   -5    0   28 o   56.880   2.8726   32.655   3.2502   32.655   3.2502   32.655   3.2502   56.880   2.8726   56.880   2.8726 0.000000 0.000000 
1 1 1   -5    0   29 o  142.986   2.2927  204.893   6.5526  204.893   6.5526  204.893   6.5526  142.986   2.2927  142.986   2.2927 0.000000 0.000000 
1 1 1   -5    0   30 o   57.966   2.0700   33.780   2.3931   33.780   2.3931   33.780   2.3931   57.966   2.0700   57.966   2.0700 0.000000 0.000000 
1 1 1   -5    0   31 o  121.512   2.1137  148.067   5.1333  148.067   5.1333  148.067   5.1333  121.512   2.1137  121.512   2.1137 0.000000 0.000000 
1 1 1   -5    0   32 o   15.425   5.4877   3.1672   1.5391   3.1672   1.5391   3.1672   1.5391   15.425   5.4877   15.425   5.4877 0.000000 0.000000 
1 1 1   -5    0   33 o   76.633   1.7458   58.921   2.6726   58.921   2.6726   58.921   2.6726   76.633   1.7458   76.633   1.7458 0.000000 0.000000 
1 1 1   -5    0   34 o   79.357   1.8196   63.225   2.8846   63.225   2.8846   63.225   2.8846   79.357   1.8196   79.357   1.8196 0.000000 0.000000 
1 1 1   -5    0   35 o   25.787   2.4660   6.8659   1.2503   6.8659   1.2503   6.8659   1.2503   25.787   2.4660   25.787   2.4660 0.000000 0.000000 
1 1 1   -5    0   36 o   12.040   6.1417   2.2333   1.8432   2.2333   1.8432   2.2333   1.8432   12.040   6.1417   12.040   6.1417 0.000000 0.000000 
1 1 1   -5    0   37 o   68.355   1.7824   47.026   2.4330   47.026   2.4330   47.026   2.4330   68.355   1.7824   68.355   1.7824 0.000000 0.000000 
1 1 1   -5    0   38 o   42.816   1.9713   18.561   1.6804   18.561   1.6804   18.561   1.6804   42.816   1.9713   42.816   1.9713 0.000000 0.000000 
1 1 1   -5    0   39 o   65.720   2.1694   43.715   2.8447   43.715   2.8447   43.715   2.8447   65.720   2.1694   65.720   2.1694 0.000000 0.000000 
1 1 1   -5    0   40 o   16.203   5.7353   3.6157   1.6865   3.6157   1.6865   3.6157   1.6865   16.203   5.7353   16.203   5.7353 0.000000 0.000000 
1 1 1   -5    0   41 o   41.776   2.3728   17.864   1.9692   17.864   1.9692   17.864   1.9692   41.776   2.3728   41.776   2.3728 0.000000 0.000000 
1 1 1   -5    0   42 o   54.824   2.1844   30.634   2.3869   30.634   2.3869   30.634   2.3869   54.824   2.1844   54.824   2.1844 0.000000 0.000000 
1 1 1   -5    0   43 o   33.742   3.0277   12.008   2.0122   12.008   2.0122   12.008   2.0122   33.742   3.0277   33.742   3.0277 0.000000 0.000000 
1 1 1   -5    0   44 o   85.822   2.1507   75.141   3.6864   75.141   3.6864   75.141   3.6864   85.822   2.1507   85.822   2.1507 0.000000 0.000000 
1 1 1   -5    1    1 o  270.522   2.4918  732.477   9.5301  754.903   19.089  710.120   19.031  274.660   3.4751  266.384   3.5721 8.276672 4.983598 
1 1 1   -5    1    2 o  381.402   4.5847  1455.91   24.693  1376.01   47.395  1542.82   51.551  370.507   6.3959  392.297   6.5704 -21.78992 9.169427 
1 1 1   -5    1    3 o  275.478   2.5770  755.627   9.9935  843.472   21.584  679.885   18.610  290.308   3.7174  260.648   3.5700 29.65948 5.154016 
1 1 1   -5    1    4 o  134.878   1.4652  181.947   2.7944  177.190   5.5296  186.808   5.6494  133.095   2.0773  136.660   2.0670 -3.564865 2.930443 
1 1 1   -5    1    5 o  355.755   4.5810   0.0000   0.0000  ?   ?   1267.22   32.594  ?   ?   355.755   4.5810      ?      ? 
1 1 1   -5    1    6 o   85.565   1.0847   72.909   1.3052   68.143   2.4207   78.486   2.8324   82.544   1.4663   88.586   1.5987 -6.042358 2.169300 
1 1 1   -5    1    7 o   24.272   0.9272   5.9739   0.3050   8.5371   0.6543   3.7355   0.5714   29.217   1.1198   19.326   1.4783 9.890860 1.854494 
1 1 1   -5    1    8 o  458.870   7.9235  2111.40   72.717  2111.40   72.717  ?   ?   458.870   7.9235  ?   ?       ?      ? 
1 1 1   -5    1    9 o  281.145   3.6375   0.0000   0.0000  ?   ?   790.803   20.453  ?   ?   281.145   3.6375      ?      ? 
1 1 1   -5    1   10 o  484.422   5.2195  2329.97   33.846  2458.67   85.067  2244.93   56.211  495.292   8.5875  473.552   5.9351 21.73999 10.43891 
1 1 1   -5    1   11 o  234.128   2.2786  539.519   7.4254  459.586   13.059  644.874   17.212  214.353   3.0462  253.904   3.3895 -39.55144 4.557209 
1 1 1   -5    1   12 o  286.009   2.7303  818.348   11.043  816.442   22.214  820.232   21.959  285.677   3.8879  286.341   3.8343 -0.6640320 5.460571 
1 1 1   -5    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    1   15 f  510.374   4.3930  2608.37   31.701  2548.74   63.471  2667.87   63.332  504.538   6.2900  516.210   6.1344 -11.67239 8.786011 
1 1 1   -5    1   16 o  262.646   2.5076  690.114   9.3132  681.624   18.429  698.787   18.828  261.013   3.5303  264.278   3.5622 -3.264526 5.015189 
1 1 1   -5    1   17 o  337.281   3.0421  1131.62   14.384  1233.44   31.857  1047.80   26.226  351.009   4.5379  323.553   4.0528 27.45551 6.084166 
1 1 1   -5    1   18 f  167.864   1.6604  279.656   3.9083  313.620   8.6815  251.845   7.1086  177.058   2.4516  158.670   2.2401 18.38805 3.320862 
1 1 1   -5    1   19 o   77.980   1.1480   58.314   1.2180   80.453   3.0935   43.936   2.0091   89.684   1.7247   66.277   1.5157 23.40624 2.296031 
1 1 1   -5    1   20 o  109.022   1.5309  116.509   2.3102  141.226   5.4866   98.531   3.9905  118.803   2.3091   99.240   2.0105 19.56261 3.061737 
1 1 1   -5    1   21 o  105.494   1.3324  110.186   1.9582  123.129   4.4820  100.144   3.4775  110.935   2.0201  100.053   1.7378 10.88180 2.664769 
1 1 1   -5    1   22 o  121.393   1.4566  146.985   2.4929  136.437   4.7002  158.899   5.3084  116.772   2.0125  126.015   2.1063 -9.242828 2.913193 
1 1 1   -5    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    1   24 o   56.915   1.2834   32.441   1.0230   26.035   1.9538   39.481   2.1473   51.010   1.9151   62.819   1.7091 -11.80976 2.566866 
1 1 1   -5    1   25 o   84.145   1.1994   70.522   1.4211   77.546   3.0628   64.441   2.6511   88.035   1.7395   80.255   1.6517 7.780602 2.398763 
1 1 1   -5    1   26 o   54.411   1.0902   29.380   0.8325   24.920   1.5268   34.729   1.8309   49.907   1.5296   58.915   1.5539 -9.008415 2.180418 
1 1 1   -5    1   27 o  229.431   2.2254  528.091   7.1971  532.319   13.793  523.478   15.050  230.423   2.9930  228.440   3.2940 1.983643 4.450711 
1 1 1   -5    1   28 o  105.611   1.5941  111.785   2.3488  111.897   4.2916  111.649   5.1886  105.691   2.0302  105.531   2.4583 0.1596603 3.188299 
1 1 1   -5    1   29 o  118.763   1.4471  141.239   2.4273  145.447   5.0442  137.337   4.6787  120.461   2.0937  117.066   1.9983 3.394447 2.894277 
1 1 1   -5    1   30 o   23.655   2.1182   5.4603   0.6841   8.0271   1.6589   3.6587   1.1643   28.246   2.9365   19.065   3.0535 9.181032 4.236352 
1 1 1   -5    1   31 o   83.131   1.2564   68.232   1.4357   77.156   3.4468   61.861   2.4607   87.693   1.9652   78.569   1.5659 9.124451 2.512830 
1 1 1   -5    1   32 o   63.693   1.3422   40.699   1.1845   40.547   2.1197   40.891   2.6849   63.585   1.6668   63.800   2.1042 -0.2147636 2.684362 
1 1 1   -5    1   33 o   61.623   1.2917   38.079   1.1171   38.704   2.4177   37.543   2.0767   62.076   1.9473   61.170   1.6975 0.9061089 2.583308 
1 1 1   -5    1   34 o   44.373   1.2617   19.771   0.7914   20.444   1.6189   19.126   1.5483   45.111   1.7944   43.635   1.7741 1.475941 2.523382 
1 1 1   -5    1   35 o   28.633   1.8160   8.2787   0.7303   6.8659   1.3824   9.8611   1.5483   26.037   2.6546   31.229   2.4789 -5.191864 3.632082 
1 1 1   -5    1   36 o   55.293   1.5249   31.018   1.1856   27.725   2.3992   34.234   2.3439   52.343   2.2918   58.243   2.0122 -5.899837 3.049809 
1 1 1   -5    1   37 o   74.649   1.2916   56.140   1.3611   59.713   2.8539   52.881   2.6020   76.905   1.8555   72.393   1.7971 4.511734 2.583102 
1 1 1   -5    1   38 o   83.356   1.3758   70.282   1.6092   69.725   2.9952   70.929   3.4775   83.070   1.8028   83.642   2.0788 -0.5723267 2.751636 
1 1 1   -5    1   39 o   39.053   1.8418   15.456   1.0054   19.139   2.2579   12.500   1.8125   43.193   2.6138   34.913   2.5957 8.279819 3.683693 
1 1 1   -5    1   40 o   14.830   3.4626   2.2682   0.8451   1.2749   1.4653   3.6219   1.9968   11.959   4.5039   17.701   5.2604 -5.741858 6.925124 
1 1 1   -5    1   41 o   51.367   1.5904   27.506   1.1251   32.075   2.1381   22.432   2.3747   56.126   1.9048   46.609   2.5474 9.516762 3.180798 
1 1 1   -5    1   42 o   19.257   3.2718   4.3950   0.8752   3.6864   2.0398   4.9275   1.5329   17.464   5.3426   21.050   3.7783 -3.586582 6.543620 
1 1 1   -5    1   43 o   12.328   3.5443   1.0592   0.9855   2.1535   2.1258   0.1137   1.8371   14.178   5.4002   10.478   4.5919 3.700198 7.088524 
1 1 1   -5    1   44 o   37.721   2.2058   15.341   1.1575   15.498   2.1135   15.151   2.5590   38.225   2.7646   37.217   3.4379 1.007740 4.411574 
1 1 1   -5    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    2    2 o  327.591   2.9522  1071.21   13.641  993.324   25.836  1158.35   28.901  315.016   4.1007  340.166   4.2481 -25.14978 5.904409 
1 1 1   -5    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    2    5 o  270.396   2.5215  720.396   9.4858  850.612   22.008  621.754   16.672  291.527   3.7746  249.266   3.3442 42.26123 5.042902 
1 1 1   -5    2    6 o  332.125   2.9588  1104.18   13.897  1096.61   27.777  1111.77   27.811  330.984   4.1961  333.266   4.1725 -2.281952 5.917516 
1 1 1   -5    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    2    8 o  384.878   4.6514  1482.68   35.804  1482.68   35.804  ?   ?   384.878   4.6514  ?   ?       ?      ? 
1 1 1   -5    2    9 o  233.158   2.3303  537.892   7.5355  596.447   17.510  493.658   13.228  244.167   3.5857  222.149   2.9773 22.01770 4.660663 
1 1 1   -5    2   10 o  345.710   3.1086  1193.72   15.172  1128.74   29.021  1264.90   31.792  335.873   4.3203  355.547   4.4709 -19.67444 6.217177 
1 1 1   -5    2   11 o  135.960   1.5278  184.850   2.9372  181.036   5.8061  188.756   5.9443  134.541   2.1577  137.380   2.1635 -2.838623 3.055548 
1 1 1   -5    2   12 o  399.001   3.5045  1591.59   19.733  1555.30   37.783  1631.26   41.306  394.253   4.7917  403.749   5.1153 -9.496216 7.009026 
1 1 1   -5    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    2   15 o  305.329   2.8095  932.392   12.123  947.766   24.899  917.802   23.627  307.779   4.0449  302.880   3.9004 4.898895 5.619056 
1 1 1   -5    2   16 o  301.098   2.7275  893.479   11.403  1037.72   26.619  785.375   19.950  322.024   4.1331  280.172   3.5602 41.85159 5.455038 
1 1 1   -5    2   17 o   98.847   1.2562   95.302   1.6987   81.942   2.8570  114.896   4.1902   90.516   1.5782  107.178   1.9548 -16.66235 2.512318 
1 1 1   -5    2   18 o  177.930   2.6269  316.735   9.3481  316.735   9.3481  ?   ?   177.930   2.6269  ?   ?       ?      ? 
1 1 1   -5    2   19 o  156.235   1.6265  239.845   3.5216  284.633   8.3067  206.884   6.1133  168.665   2.4625  143.805   2.1255 24.85934 3.252960 
1 1 1   -5    2   20 o  255.921   2.5953  653.523   9.3562  706.433   20.076  607.340   17.523  265.575   3.7796  246.268   3.5576 19.30745 5.190612 
1 1 1   -5    2   21 o  284.962   2.6998  812.344   10.855  783.504   20.690  844.173   22.834  279.666   3.6990  290.259   3.9334 -10.59256 5.399505 
1 1 1   -5    2   22 o  305.791   2.7100  936.465   11.712  905.226   22.785  969.507   24.100  300.554   3.7905  311.028   3.8742 -10.47388 5.420098 
1 1 1   -5    2   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    2   24 o  183.846   1.8825  337.812   4.8866  319.159   9.3634  358.173   10.221  178.550   2.6221  189.142   2.7018 -10.59201 3.764977 
1 1 1   -5    2   25 o  225.969   2.1951  509.894   6.9892  477.299   13.127  547.012   14.948  218.284   3.0068  233.655   3.1988 -15.37135 4.390116 
1 1 1   -5    2   26 o   98.927   1.2937   98.038   1.7426   98.568   3.0136   97.312   4.1318   99.256   1.5181   98.598   2.0953 0.6579285 2.587464 
1 1 1   -5    2   27 o   65.403   1.1974   42.687   1.1015   44.842   2.3777   40.827   2.0521   66.934   1.7762   63.872   1.6064 3.061520 2.394868 
1 1 1   -5    2   28 o   91.118   1.3306   82.977   1.7096   87.070   3.6219   79.319   3.2379   93.237   1.9423   88.999   1.8191 4.237854 2.661105 
1 1 1   -5    2   29 f  217.372   2.1104  475.018   6.4812  462.928   13.164  486.743   12.767  214.617   3.0667  220.126   2.9000 -5.509445 4.220755 
1 1 1   -5    2   30 o  133.576   1.6606  177.832   3.1167  204.764   6.8260  155.204   5.7354  142.806   2.3899  124.346   2.3062 18.46030 3.321234 
1 1 1   -5    2   31 o  138.819   1.6302  192.908   3.1897  172.302   6.0211  216.121   6.7830  130.966   2.2987  146.673   2.3123 -15.70697 3.260494 
1 1 1   -5    2   32 o   32.705   1.5257   10.798   0.6998   11.554   1.3394   9.9717   1.4653   33.922   1.9742   31.489   2.3267 2.432785 3.051449 
1 1 1   -5    2   33 o   52.956   1.2928   28.114   0.9670   26.607   1.8616   29.743   2.0122   51.484   1.8080   54.429   1.8484 -2.945370 2.585632 
1 1 1   -5    2   34 o   60.302   1.2572   36.676   1.0633   42.950   2.1658   30.625   2.0890   65.407   1.6556   55.197   1.8923 10.20951 2.514306 
1 1 1   -5    2   35 o   9.5525   2.7898  -0.2011   0.6900   1.0260   1.2165  -1.8094   1.5944   11.149   4.1224   7.9564   3.7600 3.192245 5.579625 
1 1 1   -5    2   36 o   29.557   1.8697   8.8067   0.7761   10.119   1.7080   7.7138   1.4223   31.549   2.7070   27.566   2.5799 3.982908 3.739484 
1 1 1   -5    2   37 f   42.936   1.5221   18.547   0.9183   21.655   2.0029   15.916   1.6957   46.231   2.1662   39.641   2.1388 6.589813 3.044203 
1 1 1   -5    2   38 o   44.683   1.4752   20.107   0.9052   19.274   1.5698   21.243   2.1381   43.676   1.7971   45.690   2.3398 -2.013901 2.950316 
1 1 1   -5    2   39 o   72.441   1.4701   53.193   1.5014   50.046   2.8324   56.743   3.1949   70.202   2.0173   74.681   2.1390 -4.478912 2.940235 
1 1 1   -5    2   40 o   75.129   1.5765   57.668   1.6720   56.067   3.2072   59.412   3.4929   74.089   2.1644   76.169   2.2928 -2.080826 3.153047 
1 1 1   -5    2   41 o   29.838   1.8580   9.2790   0.7685   6.9304   1.4838   11.803   1.5944   25.792   2.8764   33.884   2.3527 -8.092308 3.716045 
1 1 1   -5    2   42 o   15.138   3.4636   2.6337   0.8367   2.9829   1.8555   2.3470   1.5237   15.916   5.1321   14.359   4.6527 1.556347 6.927230 
1 1 1   -5    2   43 f   39.984   2.2828   17.223   1.2764   20.115   2.5651   14.359   2.5405   43.570   2.9437   36.398   3.4899 7.172031 4.565621 
1 1 1   -5    2   44 o   51.753   1.7072   28.011   1.2423   27.811   2.3378   28.238   2.6511   51.696   2.2611   51.809   2.5586 -0.1125183 3.414496 
1 1 1   -5    3    1 o  235.312   2.2890  554.059   7.6168  565.232   15.308  542.994   15.160  237.674   3.2203  232.950   3.2540 4.723892 4.578092 
1 1 1   -5    3    2 o  191.688   1.7821  365.240   4.8013  408.646   10.503  328.688   8.8443  202.110   2.5984  181.266   2.4396 20.84392 3.564153 
1 1 1   -5    3    3 o   66.127   0.8761   41.118   0.7733   29.805   1.2288   60.322   2.0859   54.591   1.1255   77.663   1.3429 -23.07143 1.752155 
1 1 1   -5    3    4 o  174.734   2.3464  292.551   5.1108  352.011   15.170  262.339   7.7076  187.527   4.0446  161.941   2.3798 25.58537 4.692799 
1 1 1   -5    3    5 o   71.806   1.0654   51.664   1.0740   60.924   2.2211   42.993   2.0797   78.049   1.4229   65.564   1.5860 12.48519 2.130743 
1 1 1   -5    3    6 o  144.631   1.5720  206.814   3.1819  174.517   5.7323  247.108   7.1516  132.087   2.1699  157.174   2.2751 -25.08655 3.143945 
1 1 1   -5    3    7 o  250.741   2.3039  629.042   8.1665  629.289   16.082  628.786   16.592  250.793   3.2062  250.689   3.3093 0.1045227 4.607707 
1 1 1   -5    3    8 o  500.532   8.6765   0.0000   0.0000  ?   ?   2513.11   86.858  ?   ?   500.532   8.6765      ?      ? 
1 1 1   -5    3    9 o  540.404   6.4527  2903.50   48.771  2639.40   87.828  3233.28  109.670  513.102   8.5586  567.706   9.6591 -54.60321 12.90530 
1 1 1   -5    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    3   11 o  352.583   3.2123  1236.93   15.932  1119.34   29.513  1374.89   34.624  334.479   4.4117  370.687   4.6703 -36.20779 6.424586 
1 1 1   -5    3   12 o  508.835   5.3514  2576.95   36.450  2509.84   60.724  2677.71   91.183  500.739   6.0635  516.932   8.8196 -16.19342 10.70287 
1 1 1   -5    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    3   15 o  464.140   4.0853  2152.82   26.714  2084.21   50.402  2230.20   56.838  456.307   5.5228  471.974   6.0213 -15.66669 8.170568 
1 1 1   -5    3   16 o  180.722   1.9105  326.738   4.8802  311.172   9.6645  342.617   9.8580  176.372   2.7398  185.071   2.6633 -8.698730 3.820958 
1 1 1   -5    3   17 o  171.771   1.7740  294.323   4.2959  276.566   8.1039  314.354   9.1423  166.275   2.4369  177.268   2.5787 -10.99248 3.547955 
1 1 1   -5    3   18 o  254.298   3.3632   0.0000   0.0000  ?   ?   647.172   17.105  ?   ?   254.298   3.3632      ?      ? 
1 1 1   -5    3   19 o  323.499   3.0031  1048.09   13.729  987.377   26.987  1110.96   27.946  313.958   4.2979  333.040   4.1956 -19.08270 6.006269 
1 1 1   -5    3   20 o   99.464   1.3395   98.316   1.8706  117.016   4.0735   82.437   3.4591  108.152   1.8832   90.776   1.9053 17.37577 2.678911 
1 1 1   -5    3   21 o  145.753   2.3637  212.594   6.8905  212.594   6.8905  ?   ?   145.753   2.3637  ?   ?       ?      ? 
1 1 1   -5    3   22 o   94.852   1.2292   88.650   1.6257   74.772   2.8785  106.660   3.7355   86.453   1.6647  103.251   1.8090 -16.79792 2.458398 
1 1 1   -5    3   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    3   24 o  114.580   1.4587  130.555   2.3468  143.895   5.1610  119.430   4.3039  119.910   2.1520  109.249   1.9698 10.66150 2.917369 
1 1 1   -5    3   25 o  394.622   3.5051  1563.97   19.553  1604.86   39.997  1524.85   38.253  399.650   5.0041  389.595   4.9093 10.05466 7.010104 
1 1 1   -5    3   26 o   98.239   1.3011   94.165   1.7436  112.911   4.3315   81.534   2.9184  106.209   2.0391   90.269   1.6165 15.93994 2.602153 
1 1 1   -5    3   27 o  127.709   1.5484  161.833   2.7375  151.262   4.8015  175.853   6.3683  122.920   1.9531  132.497   2.4032 -9.577599 3.096748 
1 1 1   -5    3   28 o  221.105   2.1498  489.299   6.6681  511.303   14.580  470.753   12.288  225.615   3.2311  216.594   2.8366 9.020432 4.299597 
1 1 1   -5    3   29 o  132.184   1.5293  175.255   2.8516  177.319   5.5019  173.033   5.9197  133.007   2.0683  131.361   2.2532 1.645493 3.058576 
1 1 1   -5    3   30 o   51.728   1.3279   26.688   0.9509   25.710   1.6804   27.964   2.1903   50.655   1.6587   52.800   2.0742 -2.145458 2.655811 
1 1 1   -5    3   31 o   34.429   1.5105   11.786   0.7287   14.242   1.6159   9.7690   1.3271   37.663   2.1452   31.194   2.1272 6.468987 3.021032 
1 1 1   -5    3   32 o   79.917   1.2956   63.575   1.4495   70.659   3.2440   57.852   2.6204   83.894   1.9334   75.941   1.7253 7.952354 2.591284 
1 1 1   -5    3   33 o  112.711   1.4363  127.639   2.2891  125.466   4.5281  129.859   4.6295  111.743   2.0261  113.679   2.0362 -1.936684 2.872523 
1 1 1   -5    3   34 o   45.075   1.3869   20.352   0.8805   18.871   1.6466   22.054   1.8924   43.328   1.9002   46.823   2.0208 -3.495274 2.773818 
1 1 1   -5    3   35 o   17.091   2.9543   3.1190   0.7135   2.4392   1.3640   3.8646   1.4961   15.153   4.3005   19.028   4.0519 -3.874548 5.908627 
1 1 1   -5    3   36 o   67.302   1.3398   45.690   1.2741   48.049   2.5559   43.346   2.5405   69.047   1.8508   65.556   1.9377 3.490814 2.679593 
1 1 1   -5    3   37 f   30.866   1.8732   9.7238   0.8164   10.353   1.6343   9.0962   1.6312   31.883   2.5630   29.849   2.7325 2.034201 3.746392 
1 1 1   -5    3   38 o   53.676   1.4991   29.193   1.1337   29.961   2.4054   28.508   2.1443   54.308   2.2146   53.044   2.0212 1.264042 2.998281 
1 1 1   -5    3   39 o   14.085   3.5630   1.9506   0.8851   1.5667   1.5636   2.4515   2.0398   12.862   4.6832   15.308   5.3710 -2.446683 7.126014 
1 1 1   -5    3   40 o   25.394   2.5112   6.6660   0.8826   5.0842   1.5299   8.8228   2.0859   21.942   3.4862   28.847   3.6155 -6.904877 5.022480 
1 1 1   -5    3   41 o   86.481   1.4611   76.175   1.7773   80.615   3.8400   72.349   3.3085   88.730   2.1639   84.231   1.9640 4.498726 2.922233 
1 1 1   -5    3   42 o   41.224   1.9236   17.862   1.1107   16.060   2.3009   19.544   2.1473   39.048   2.9463   43.400   2.4739 -4.352535 3.847162 
1 1 1   -5    3   43 o   48.552   1.6155   24.268   1.0992   22.512   2.0029   26.404   2.4361   46.717   2.1437   50.387   2.4174 -3.669407 3.230980 
1 1 1   -5    3   44 o   33.412   1.9851   11.942   0.9210   12.792   1.7142   10.955   1.9907   34.939   2.4531   31.885   3.1217 3.054104 3.970199 
1 1 1   -5    4    1 o  156.266   1.4974  243.046   3.2929  222.265   6.1163  267.282   7.1332  149.067   2.0515  163.464   2.1819 -14.39758 2.994897 
1 1 1   -5    4    2 o   81.559   0.9747   65.067   1.0999   54.052   1.8954   80.296   2.6204   73.516   1.2891   89.602   1.4622 -16.08596 1.949358 
1 1 1   -5    4    3 o  259.943   3.0096  646.159   8.7753  757.165   30.029  600.327   12.399  274.918   5.4614  244.968   2.5307 29.94987 6.019232 
1 1 1   -5    4    4 o  314.033   2.7975  982.058   12.365  862.896   23.074  1119.65   26.643  293.614   3.9293  334.452   3.9832 -40.83792 5.595059 
1 1 1   -5    4    5 o  281.185   2.9271  809.289   10.720  873.261   17.888  713.622   26.751  295.431   3.0275  266.940   5.0107 28.49008 5.854263 
1 1 1   -5    4    6 o  174.104   1.7069  302.781   4.1909  293.557   7.9626  313.030   8.8474  171.310   2.3240  176.897   2.5007 -5.586716 3.413897 
1 1 1   -5    4    7 o  125.790   1.3808  157.897   2.4427  152.512   4.5588  164.112   5.2623  123.486   1.8459  128.094   2.0541 -4.607582 2.761636 
1 1 1   -5    4    8 o  173.510   2.6088  301.139   9.0532  301.139   9.0532  ?   ?   173.510   2.6088  ?   ?       ?      ? 
1 1 1   -5    4    9 o  410.601   4.9682  1687.31   40.799  1687.31   40.799  ?   ?   410.601   4.9682  ?   ?       ?      ? 
1 1 1   -5    4   10 o  506.843   5.4527  2582.93   37.267  2628.47   63.679  2518.67   89.850  512.401   6.2138  501.284   8.9620 11.11682 10.90542 
1 1 1   -5    4   11 o  480.205   5.7246   0.0000   0.0000  ?   ?   2307.97   54.980  ?   ?   480.205   5.7246      ?      ? 
1 1 1   -5    4   12 o  259.402   2.5667  671.217   9.3885  627.959   17.735  719.877   19.950  250.549   3.5392  268.255   3.7184 -17.70631 5.133421 
1 1 1   -5    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    4   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    4   15 o  266.212   2.5137  699.167   9.3142  614.271   16.417  810.497   21.529  247.800   3.3125  284.625   3.7819 -36.82510 5.027486 
1 1 1   -5    4   16 o  773.151   12.447   0.0000   0.0000  ?   ?   6018.69  192.461  ?   ?   773.151   12.447      ?      ? 
1 1 1   -5    4   17 o  259.785   2.4423  668.535   8.8452  607.577   15.744  746.692   20.186  246.419   3.1946  273.151   3.6950 -26.73145 4.884522 
1 1 1   -5    4   18 o  184.893   2.4806   0.0000   0.0000  ?   ?   341.999   9.1730  ?   ?   184.893   2.4806      ?      ? 
1 1 1   -5    4   19 o  312.674   3.0138  979.816   13.318  943.699   26.739  1015.66   26.533  306.919   4.3560  318.429   4.1662 -11.51065 6.027596 
1 1 1   -5    4   20 o  114.918   1.4901  132.432   2.4137  121.169   4.8568  143.561   4.7985  110.046   2.2067  119.789   2.0029 -9.743240 2.980125 
1 1 1   -5    4   21 o  110.125   1.4314  121.209   2.2256  117.436   4.2731  125.310   4.6449  108.340   1.9721  111.910   2.0753 -3.569855 2.862843 
1 1 1   -5    4   22 o  122.063   1.4718  149.083   2.5400  149.579   5.1579  148.602   5.0043  122.262   2.1094  121.864   2.0532 0.3977890 2.943657 
1 1 1   -5    4   23 o  168.433   3.5365  284.200   11.913  284.200   11.913  ?   ?   168.433   3.5365  ?   ?       ?      ? 
1 1 1   -5    4   24 o  267.770   2.5223  718.488   9.5478  749.331   19.338  688.410   18.859  273.450   3.5360  262.089   3.5978 11.36118 5.044541 
1 1 1   -5    4   25 o  296.709   2.7941  879.988   11.672  939.626   25.107  828.180   21.811  306.036   4.1020  287.382   3.7948 18.65454 5.588136 
1 1 1   -5    4   26 o   60.952   1.1271   36.858   0.9639   32.370   1.7572   42.311   2.1350   56.878   1.5447   65.026   1.6417 -8.147655 2.254143 
1 1 1   -5    4   27 o  130.398   1.5842  168.822   2.8987  196.531   6.4082  145.935   5.2931  140.080   2.2873  120.717   2.1923 19.36304 3.168319 
1 1 1   -5    4   28 o  263.703   2.5502  697.505   9.4667  666.347   17.725  733.221   20.318  257.466   3.4423  269.939   3.7635 -12.47382 5.100303 
1 1 1   -5    4   29 o  191.439   1.9683  368.217   5.3234  374.870   10.448  361.307   10.853  193.226   2.7035  189.652   2.8614 3.573502 3.936579 
1 1 1   -5    4   30 o   43.200   1.2571   18.713   0.7663   18.911   1.4807   18.500   1.5882   43.442   1.7042   42.958   1.8486 0.4833031 2.514281 
1 1 1   -5    4   31 o   63.521   1.1443   40.464   1.0235   40.007   2.1535   40.879   1.9507   63.170   1.7045   63.871   1.5271 -0.7011414 2.288507 
1 1 1   -5    4   32 o   28.690   1.9867   8.7212   0.7492   11.240   1.3947   5.7969   1.6189   33.449   2.0848   23.930   3.3826 9.518534 3.973458 
1 1 1   -5    4   33 o   46.751   1.4696   22.008   0.9691   20.490   1.9569   23.498   1.9200   45.140   2.1675   48.361   1.9851 -3.221069 2.939170 
1 1 1   -5    4   34 o   17.916   2.4152   3.3582   0.5933   3.8031   1.1366   2.8723   1.2411   19.380   2.9325   16.451   3.8385 2.928459 4.830487 
1 1 1   -5    4   35 o   77.352   1.3123   60.400   1.4292   66.294   2.8385   54.424   2.8785   81.191   1.7480   73.512   1.9578 7.679710 2.624639 
1 1 1   -5    4   36 o   19.025   2.8094   3.9207   0.7323   2.9952   1.6159   4.6879   1.3394   16.638   4.6676   21.411   3.1278 -4.772560 5.618707 
1 1 1   -5    4   37 o   12.949   3.2385   1.5819   0.7390   1.7879   1.3025   1.3117   1.7080   13.183   4.3026   12.715   4.8413 0.4678860 6.476955 
1 1 1   -5    4   38 o   32.882   1.9907   11.304   0.8983   8.4418   1.8248   14.079   1.7695   28.584   3.1920   37.180   2.3796 -8.596386 3.981339 
1 1 1   -5    4   39 o   22.242   3.2024   5.5035   0.9730   5.1210   1.9538   5.8829   1.9384   21.373   4.6981   23.112   4.3531 -1.739119 6.404860 
1 1 1   -5    4   40 o   63.374   1.3539   40.830   1.2129   42.701   2.4791   39.039   2.3747   64.795   1.9130   61.953   1.9165 2.842419 2.707895 
1 1 1   -5    4   41 o   34.516   2.0085   12.592   0.9576   14.948   1.8586   10.088   1.9753   38.078   2.4404   30.954   3.1907 7.124269 4.016999 
1 1 1   -5    4   42 o   42.731   1.9392   19.118   1.1704   17.882   2.3224   20.373   2.3593   41.289   2.8124   44.173   2.6705 -2.883965 3.878305 
1 1 1   -5    4   43 o   28.888   2.3558   8.9756   0.9622   8.6600   1.9016   9.2989   1.9476   28.361   3.3524   29.415   3.3106 -1.053625 4.711556 
1 1 1   -5    4   44 o   22.046   3.5021   5.9714   1.0701   6.4788   1.9046   5.3207   2.4422   23.990   3.9697   20.101   5.7706 3.888798 7.004170 
1 1 1   -5    5    1 o  137.717   1.3750  186.641   2.6231  164.214   4.5588  217.034   6.1778  128.134   1.7789  147.301   2.0970 -19.16739 2.749913 
1 1 1   -5    5    2 o  540.877   9.0310  2939.95   97.693  2939.95   97.693  ?   ?   540.877   9.0310  ?   ?       ?      ? 
1 1 1   -5    5    3 o   41.446   0.9489   18.870   0.4831   10.755   1.1121   25.101   0.8540   32.792   1.6956   50.100   0.8523 -17.30803 1.897785 
1 1 1   -5    5    4 o   97.579   1.1613   94.811   1.5962   85.269   2.9891  105.744   3.4253   92.334   1.6186  102.824   1.6656 -10.48930 2.322528 
1 1 1   -5    5    5 o  210.093   2.2635  432.594   5.9660  410.191   9.1730  474.270   17.065  202.503   2.2649  217.683   3.9197 -15.18059 4.526992 
1 1 1   -5    5    6 o  460.421   5.5140  2126.29   35.901  2165.15   72.376  2088.05   71.237  464.596   7.7892  456.245   7.8068 8.350555 11.02804 
1 1 1   -5    5    7 o  438.905   5.6426  1923.72   34.856  1788.84   64.899  2080.20   75.295  422.400   7.6822  455.409   8.2667 -33.00952 11.28513 
1 1 1   -5    5    8 o  253.700   2.3873  643.560   8.5609  664.323   17.563  623.815   16.702  257.689   3.4077  249.711   3.3444 7.977936 4.774646 
1 1 1   -5    5    9 o  265.595   2.4366  704.556   9.1317  734.736   19.206  677.200   17.409  271.006   3.5435  260.185   3.3455 10.82156 4.873267 
1 1 1   -5    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    5   11 o  612.666   10.821   0.0000   0.0000  ?   ?   3765.16  132.587  ?   ?   612.666   10.821      ?      ? 
1 1 1   -5    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    5   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    5   15 o  150.773   1.6111  226.118   3.4067  244.215   7.5172  211.120   6.2300  156.258   2.4054  145.288   2.1440 10.96991 3.222211 
1 1 1   -5    5   16 o  336.857   2.9754  1133.95   14.146  1089.64   27.018  1182.64   29.691  329.968   4.0941  343.746   4.3187 -13.77716 5.950860 
1 1 1   -5    5   17 o  218.781   2.0758  474.578   6.3539  428.326   11.446  532.288   14.282  206.914   2.7659  230.649   3.0960 -23.73506 4.151576 
1 1 1   -5    5   18 o  319.002   2.9344  1018.54   13.229  1034.96   27.169  1002.96   25.783  321.499   4.2253  316.505   4.0731 4.993469 5.868873 
1 1 1   -5    5   19 o  163.987   1.7398  268.996   4.0147  270.542   8.5371  267.623   7.5786  164.426   2.5960  163.548   2.3169 0.8780975 3.479586 
1 1 1   -5    5   20 o  268.667   2.5797  717.936   9.7302  649.774   17.811  800.007   21.446  254.726   3.4962  282.608   3.7942 -27.88190 5.159423 
1 1 1   -5    5   21 o   48.293   1.1654   23.364   0.7889   28.124   1.6466   18.985   1.5145   53.024   1.5527   43.563   1.7383 9.460735 2.330771 
1 1 1   -5    5   22 f   94.846   1.2160   89.479   1.6213   98.915   3.5389   81.500   2.9921   99.433   1.7796   90.259   1.6575 9.173721 2.431925 
1 1 1   -5    5   23 o  191.628   1.9681  363.573   5.2719  417.506   11.935  320.898   9.4433  204.207   2.9222  179.049   2.6371 25.15837 3.936180 
1 1 1   -5    5   24 o   81.744   1.2486   66.755   1.4410   63.842   2.7587   69.940   3.0167   79.881   1.7267   83.607   1.8041 -3.725945 2.497278 
1 1 1   -5    5   25 o  243.844   2.3351  595.767   8.0455  591.940   15.683  599.798   16.521  243.051   3.2262  244.636   3.3767 -1.584305 4.670148 
1 1 1   -5    5   26 o   41.009   1.3767   16.815   0.7954   16.487   1.5053   17.182   1.6865   40.588   1.8543   41.430   2.0354 -0.8422356 2.753434 
1 1 1   -5    5   27 o  176.397   1.8986  310.163   4.6928  291.013   8.5586  333.410   10.389  170.426   2.5109  182.368   2.8485 -11.94196 3.797196 
1 1 1   -5    5   28 o   96.111   1.3511   91.405   1.8164  109.114   4.0980   77.307   3.2625  104.367   1.9633   87.856   1.8567 16.51094 2.702208 
1 1 1   -5    5   29 o   84.673   1.3424   71.634   1.6000   82.818   3.3915   61.646   3.0290   90.915   1.8652   78.432   1.9310 12.48279 2.684701 
1 1 1   -5    5   30 o   79.701   1.3029   63.699   1.4668   64.444   2.8662   62.918   3.0044   80.184   1.7872   79.217   1.8963 0.9670486 2.605803 
1 1 1   -5    5   31 o   43.743   1.3176   19.177   0.8141   20.714   1.6804   17.732   1.5790   45.444   1.8489   42.043   1.8779 3.401131 2.635258 
1 1 1   -5    5   32 o   69.532   1.1573   48.576   1.1266   49.591   2.0982   47.398   2.4330   70.336   1.4915   68.729   1.7700 1.606995 2.314660 
1 1 1   -5    5   33 o  135.445   1.7687  184.741   3.3811  182.040   6.4942  187.674   7.0533  134.447   2.4151  136.442   2.5847 -1.994995 3.537473 
1 1 1   -5    5   34 o   18.665   2.4563   3.6233   0.6320   3.0966   1.2564   4.1564   1.2718   17.091   3.7766   20.240   3.1419 -3.148554 4.912629 
1 1 1   -5    5   35 o   69.995   1.3646   49.347   1.3496   49.895   2.6481   48.777   2.7525   70.404   1.8806   69.586   1.9778 0.8176651 2.729172 
1 1 1   -5    5   36 o   40.100   1.6379   16.298   0.9253   15.934   1.9323   16.632   1.7756   39.644   2.4370   40.556   2.1891 -0.9117317 3.275849 
1 1 1   -5    5   37 o   15.280   3.4223   2.4736   0.8357   2.7863   1.5206   2.0920   1.8555   15.998   4.5410   14.563   5.1213 1.434901 6.844561 
1 1 1   -5    5   38 o   56.589   1.3720   32.389   1.0970   31.043   2.1228   33.829   2.2702   55.382   1.9165   57.796   1.9640 -2.414722 2.744090 
1 1 1   -5    5   39 o   26.750   2.2704   7.4765   0.8525   8.5279   1.7111   6.4328   1.6988   28.704   2.9806   24.796   3.4256 3.908377 4.540798 
1 1 1   -5    5   40 o   25.222   2.2734   6.7075   0.8037   5.9320   1.6435   7.4496   1.5729   23.691   3.4686   26.753   2.9396 -3.061695 4.546749 
1 1 1   -5    5   41 o  101.369   1.6499  105.813   2.3620  109.947   4.6664  101.576   4.7831  103.470   2.2549   99.269   2.4092 4.201187 3.299825 
1 1 1   -5    5   42 o   26.150   2.2701   7.2478   0.8357   6.6755   1.5575   7.9104   1.8033   25.093   3.1035   27.207   3.3140 -2.114483 4.540290 
1 1 1   -5    5   43 o   55.517   1.6177   31.963   1.2485   32.345   2.2702   31.497   2.7740   56.094   2.0236   54.940   2.5246 1.154190 3.235485 
1 1 1   -5    5   44 o   27.204   3.1041   8.8339   1.1034   5.4190   2.1780   12.340   2.2364   20.736   5.2453   33.672   3.3209 -12.93627 6.208195 
1 1 1   -5    6    1 o   93.113   1.0062   81.772   1.2541   59.658   2.0029  118.810   3.3546   77.235   1.2967  108.992   1.5389 -31.75717 2.012369 
1 1 1   -5    6    2 o  320.232   3.7278  991.080   14.970  903.441   22.782  1159.02   43.656  300.443   3.7914  340.021   6.4196 -39.57819 7.455626 
1 1 1   -5    6    3 o   58.834   1.1509   36.872   0.7692   28.735   2.2671   41.051   1.1643   53.598   2.1149   64.070   0.9086 -10.47123 2.301848 
1 1 1   -5    6    4 o  574.966   9.5772  3323.23  110.131  3323.23  110.131  ?   ?   574.966   9.5772  ?   ?       ?      ? 
1 1 1   -5    6    5 o  168.338   1.8929  282.289   4.1174  278.618   6.5925  288.396   10.967  166.901   1.9750  169.775   3.2299 -2.874069 3.785836 
1 1 1   -5    6    6 o  504.319   8.1774  2551.40   82.480  2551.40   82.480  ?   ?   504.319   8.1774  ?   ?       ?      ? 
1 1 1   -5    6    7 f  353.957   3.1484  1252.81   15.744  1338.02   32.437  1172.44   30.594  365.644   4.4356  342.270   4.4693 23.37372 6.296769 
1 1 1   -5    6    8 o   91.290   1.1221   83.351   1.4484   80.978   2.8815   85.749   2.9123   89.984   1.6011   92.597   1.5725 -2.612907 2.244230 
1 1 1   -5    6    9 o  274.022   2.5799  749.989   9.9823  791.562   20.865  711.856   19.139  281.289   3.7088  266.754   3.5873 14.53430 5.159851 
1 1 1   -5    6   10 o  517.833   5.3350  2691.96   37.712  2644.25   88.523  2727.37   65.701  513.705   8.6161  521.961   6.2936 -8.256470 10.66992 
1 1 1   -5    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    6   13 o  379.744   3.3707  1436.10   17.985  1339.98   33.190  1549.79   39.260  365.952   4.5347  393.536   4.9881 -27.58405 6.741309 
1 1 1   -5    6   14 o  204.802   2.4658  417.285   6.6974  408.551   11.032  430.780   17.047  202.104   2.7292  207.500   4.1076 -5.396088 4.931605 
1 1 1   -5    6   15 o  414.615   3.5423  1716.20   20.696  1812.12   44.145  1631.53   38.962  425.481   5.1876  403.750   4.8250 21.73083 7.084652 
1 1 1   -5    6   16 o  237.859   2.3499  564.502   7.8782  532.718   14.844  600.450   16.788  230.748   3.2165  244.970   3.4266 -14.22176 4.699744 
1 1 1   -5    6   17 o   71.470   1.1454   51.138   1.1548   46.178   2.2764   56.245   2.3439   67.949   1.6750   74.991   1.5628 -7.042435 2.290883 
1 1 1   -5    6   18 o  320.355   2.8806  1027.85   13.045  991.570   26.057  1064.22   26.124  314.686   4.1401  326.024   4.0065 -11.33789 5.761297 
1 1 1   -5    6   19 o   70.861   1.2991   49.937   1.2946   45.082   2.3931   55.658   2.8201   67.132   1.7824   74.591   1.8904 -7.459023 2.598155 
1 1 1   -5    6   20 o   36.457   1.1997   13.651   0.5845   8.0394   1.1121   19.867   1.2319   28.347   1.9615   44.567   1.3820 -16.21953 2.399478 
1 1 1   -5    6   21 o  135.011   1.4529  181.585   2.7627  200.095   5.9412  165.498   5.1640  141.412   2.1007  128.611   2.0076 12.80168 2.905755 
1 1 1   -5    6   22 o  109.830   1.3050  116.929   1.9694  154.767   4.8261   90.845   3.3270  124.370   1.9402   95.291   1.7457 29.07935 2.609963 
1 1 1   -5    6   23 o  118.097   1.5869  139.562   2.6502  138.415   5.2623  140.725   5.3391  117.608   2.2372  118.585   2.2512 -0.9768448 3.173800 
1 1 1   -5    6   24 o  196.154   1.9611  385.520   5.4351  405.092   10.881  365.986   10.860  201.138   2.7049  191.171   2.8403 9.967773 3.922166 
1 1 1   -5    6   25 f  187.141   1.8866  343.853   4.8771  409.187   11.643  296.758   8.3927  202.118   2.8802  172.165   2.4374 29.95230 3.773137 
1 1 1   -5    6   26 o   29.914   1.5452   8.9492   0.6528   9.6799   1.3517   8.2667   1.2626   31.094   2.1735   28.735   2.1970 2.359512 3.090455 
1 1 1   -5    6   27 o  124.146   1.6000  152.870   2.7846  180.176   6.1931  130.563   5.0596  134.116   2.3089  114.175   2.2157 19.94086 3.200045 
1 1 1   -5    6   28 o  247.473   2.5388  614.898   8.8692  659.979   18.595  573.788   16.957  256.112   3.6302  238.835   3.5500 17.27654 5.077518 
1 1 1   -5    6   29 o   29.174   1.7363   8.4246   0.7033   6.2484   1.2564   11.191   1.5974   24.950   2.5179   33.397   2.3916 -8.446825 3.472672 
1 1 1   -5    6   30 o   54.766   1.1137   30.050   0.8624   29.820   1.7357   30.278   1.7142   54.557   1.5907   54.976   1.5590 -0.4191360 2.227306 
1 1 1   -5    6   31 o   20.299   2.4697   4.3660   0.6677   3.2041   1.4131   5.4067   1.2657   17.423   4.1158   23.174   2.7308 -5.750988 4.939316 
1 1 1   -5    6   32 o   82.310   1.2615   68.024   1.4668   72.508   2.9583   63.615   2.9092   85.009   1.7400   79.611   1.8271 5.397514 2.523090 
1 1 1   -5    6   33 o   88.274   1.3023   77.908   1.6193   69.458   3.0351   87.573   3.4714   83.169   1.8247   93.380   1.8587 -10.21085 2.604672 
1 1 1   -5    6   34 o   43.826   1.4324   19.476   0.8779   21.909   1.7080   16.902   1.8063   46.690   1.8291   40.963   2.2049 5.727562 2.864798 
1 1 1   -5    6   35 o  117.609   1.5537  139.406   2.5782  154.660   5.3637  125.288   4.9643  123.811   2.1661  111.407   2.2280 12.40343 3.107417 
1 1 1   -5    6   36 o   21.730   2.2194   4.8117   0.6773   3.9997   1.2687   5.7416   1.4531   19.760   3.2103   23.700   3.0655 -3.939674 4.438901 
1 1 1   -5    6   37 o   48.786   1.4016   24.114   0.9588   19.784   1.8524   28.760   1.9876   44.205   2.0952   53.367   1.8622 -9.162083 2.803166 
1 1 1   -5    6   38 o   16.153   3.1492   2.8654   0.7361   2.8017   1.6773   2.9153   1.3117   15.982   4.8358   16.324   4.0354 -0.3420391 6.298411 
1 1 1   -5    6   39 f   41.157   1.4851   17.230   0.8604   14.813   1.6558   19.845   1.7910   38.128   2.1714   44.185   2.0267 -6.056301 2.970230 
1 1 1   -5    6   40 o   52.624   1.3905   28.087   1.0309   31.596   2.2057   25.009   1.9354   55.689   1.9804   49.559   1.9526 6.130566 2.781093 
1 1 1   -5    6   41 o   33.935   2.2463   12.106   1.0726   12.890   2.3132   11.428   1.9999   34.877   3.3162   32.993   3.0307 1.884441 4.492505 
1 1 1   -5    6   42 o   29.439   2.1509   9.1734   0.8952   9.0378   1.7572   9.3143   1.8248   29.237   3.0051   29.641   3.0781 -0.4043427 4.301778 
1 1 1   -5    6   43 o   28.077   2.9450   8.9731   1.1076   11.455   2.2671   6.6017   2.1658   32.508   3.4870   23.646   4.7468 8.862476 5.889919 
1 1 1   -5    6   44 o   24.408   3.0303   7.1193   0.9482   8.2207   1.6527   5.6371   2.2241   27.694   2.9839   21.122   5.2751 6.571749 6.060526 
1 1 1   -5    7    1 o   94.758   1.2937   90.957   1.6413   83.675   3.9383   96.160   2.8140   91.462   2.1530   98.055   1.4349 -6.593513 2.587318 
1 1 1   -5    7    2 o  304.678   3.3253  915.048   13.244  993.281   35.193  867.839   21.237  314.877   5.5883  294.479   3.6058 20.39737 6.650673 
1 1 1   -5    7    3 o  352.344   4.4121  1244.77   21.966  1216.54   44.602  1272.16   43.281  348.386   6.4013  356.301   6.0737 -7.915527 8.824190 
1 1 1   -5    7    4 o  279.810   2.4854  783.351   9.8338  800.535   19.891  766.549   19.449  282.844   3.5163  276.775   3.5135 6.068848 4.970786 
1 1 1   -5    7    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    7    6 o  334.782   3.2476  1134.97   14.404  1187.72   24.244  1057.76   35.491  344.541   3.5183  325.023   5.4597 19.51816 6.495175 
1 1 1   -5    7    7 o  246.538   2.2889  602.947   7.8598  658.891   17.922  559.248   13.999  256.630   3.4918  236.446   2.9603 20.18481 4.577790 
1 1 1   -5    7    8 o  321.675   2.8768  1033.12   13.060  1101.62   27.473  971.040   24.895  331.815   4.1398  311.535   3.9956 20.28015 5.753504 
1 1 1   -5    7    9 o   95.270   1.1835   90.775   1.5943   88.345   3.1734   93.229   3.2041   93.988   1.6882   96.551   1.6593 -2.563431 2.367093 
1 1 1   -5    7   10 o  437.353   3.7328  1909.77   23.028  2025.19   48.722  1806.33   43.665  449.846   5.4154  424.861   5.1388 24.98502 7.465502 
1 1 1   -5    7   11 f  286.768   2.5754  822.362   10.436  835.080   21.449  810.310   20.327  288.924   3.7118  284.611   3.5711 4.313263 5.150749 
1 1 1   -5    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    7   13 o  519.219   8.7678   0.0000   0.0000  ?   ?   2701.78   91.048  ?   ?   519.219   8.7678      ?      ? 
1 1 1   -5    7   14 o  149.925   1.6286  222.795   3.3996  244.715   7.7722  205.753   6.0426  156.419   2.4844  143.431   2.1065 12.98767 3.257211 
1 1 1   -5    7   15 o  150.367   1.5709  222.473   3.2889  268.069   7.6124  187.788   5.7907  163.711   2.3250  137.024   2.1130 26.68683 3.141711 
1 1 1   -5    7   16 o  144.412   1.5193  208.602   3.1027  207.421   6.2177  209.777   6.1931  144.004   2.1589  144.820   2.1382 -0.8159637 3.038547 
1 1 1   -5    7   17 o  321.155   2.9619  1011.05   13.115  1208.47   31.534  870.487   22.453  347.404   4.5385  294.905   3.8069 52.49881 5.923710 
1 1 1   -5    7   18 o  305.650   2.9201  935.516   12.622  939.356   25.279  931.688   25.209  306.276   4.1269  305.023   4.1323 1.253143 5.840130 
1 1 1   -5    7   19 o  140.077   1.6404  197.245   3.2004  186.817   6.9796  206.076   5.9105  136.633   2.5541  143.521   2.0591 -6.887466 3.280786 
1 1 1   -5    7   20 o  399.636   3.5705  1602.04   20.176  1602.02   39.927  1602.06   40.787  399.646   4.9953  399.625   5.1031 0.2062988E-01 7.141063 
1 1 1   -5    7   21 o   95.107   1.4140   89.960   1.8890   82.363   3.4714   99.029   4.1441   90.731   1.9130   99.483   2.0828 -8.752098 2.828021 
1 1 1   -5    7   22 o  170.798   1.8506  290.991   4.4557  318.707   9.4986  266.502   8.3927  178.428   2.6617  163.167   2.5718 15.26099 3.701223 
1 1 1   -5    7   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    7   24 o  115.211   2.1265  132.846   4.8998  132.846   4.8998  ?   ?   115.211   2.1265  ?   ?       ?      ? 
1 1 1   -5    7   25 o   78.718   1.2186   61.721   1.3471   57.969   2.4822   66.174   2.9460   76.117   1.6305   81.320   1.8114 -5.203705 2.437143 
1 1 1   -5    7   26 o   65.369   1.1722   42.536   1.0785   37.678   2.0091   48.166   2.3286   61.361   1.6371   69.376   1.6782 -8.015182 2.344462 
1 1 1   -5    7   27 o  161.124   2.4290   0.0000   0.0000  ?   ?   260.121   7.8274  ?   ?   161.124   2.4290      ?      ? 
1 1 1   -5    7   28 o  126.224   1.4346  159.497   2.5572  173.024   5.2808  146.795   4.9582  131.411   2.0093  121.037   2.0482 10.37399 2.869210 
1 1 1   -5    7   29 o   39.264   1.2739   15.448   0.7073   15.495   1.4070   15.400   1.4223   39.325   1.7889   39.203   1.8141 0.1221275 2.547750 
1 1 1   -5    7   30 o   39.871   1.3356   16.140   0.7399   18.942   1.4438   13.194   1.5176   43.477   1.6605   36.264   2.0924 7.213081 2.671170 
1 1 1   -5    7   31 f   74.832   1.3172   56.029   1.3905   52.273   2.6358   60.223   2.9430   72.189   1.8256   77.475   1.8993 -5.285675 2.634429 
1 1 1   -5    7   32 o   97.148   1.4229   94.298   1.9275   89.678   3.4652  100.089   4.3438   94.519   1.8331   99.778   2.1767 -5.258591 2.845762 
1 1 1   -5    7   33 o   59.525   1.3559   35.119   1.1269   29.980   2.0060   41.705   2.5713   54.635   1.8358   64.415   1.9959 -9.779568 2.711770 
1 1 1   -5    7   34 f   53.347   1.3210   28.307   0.9869   34.167   2.2026   23.550   1.7879   58.293   1.8893   48.401   1.8470 9.891079 2.642087 
1 1 1   -5    7   35 o   71.331   1.3867   51.254   1.3976   51.530   2.8692   50.992   2.7249   71.505   2.0063   71.156   1.9147 0.3493576 2.773339 
1 1 1   -5    7   36 o   87.668   1.4176   77.427   1.7332   75.802   3.1427   79.426   3.8646   86.721   1.8119   88.615   2.1805 -1.893425 2.835113 
1 1 1   -5    7   37 o   76.319   1.3311   58.799   1.4341   53.579   2.7863   64.337   2.9553   72.818   1.9132   79.820   1.8512 -7.002731 2.662192 
1 1 1   -5    7   38 o   39.790   1.5842   16.059   0.8885   14.202   1.6896   18.119   1.8739   37.364   2.2610   42.216   2.2195 -4.852074 3.168306 
1 1 1   -5    7   39 o   17.540   2.8949   3.4057   0.8017   1.0721   1.6589   5.5880   1.5514   11.969   4.7176   23.111   3.3564 -11.14201 5.789769 
1 1 1   -5    7   40 o   39.103   2.0622   15.914   1.1381   15.818   2.1934   16.017   2.3654   39.035   2.8095   39.170   3.0195 -0.1344070 4.124384 
1 1 1   -5    7   41 o   49.754   1.5753   25.434   1.1080   26.447   2.2456   24.447   2.1873   50.741   2.2128   48.767   2.2426 1.973637 3.150516 
1 1 1   -5    7   42 o   43.044   1.6529   19.209   1.0038   17.630   1.9999   20.801   2.0152   41.208   2.4265   44.879   2.2452 -3.671017 3.305880 
1 1 1   -5    7   43 f   54.880   1.7376   31.404   1.3485   31.101   2.6726   31.712   2.7218   54.623   2.4464   55.137   2.4682 -0.5142212 3.475196 
1 1 1   -5    7   44 o   29.159   3.9030   11.006   1.3210   11.879   2.0275   9.3727   3.7908   33.227   3.0510   25.090   7.1851 8.137243 7.806036 
1 1 1   -5    8    1 o  532.959   9.4268  2854.40  100.482  2854.40  100.482  ?   ?   532.959   9.4268  ?   ?       ?      ? 
1 1 1   -5    8    2 o  471.566   5.6675  2229.70   37.761  2090.58   73.430  2376.98   77.737  456.429   8.0440  486.703   7.9861 -30.27365 11.33502 
1 1 1   -5    8    3 o  214.913   2.4351  455.842   6.1245  480.325   19.178  444.355   8.9979  219.054   4.3776  210.772   2.1345 8.281860 4.870232 
1 1 1   -5    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    8    5 o  255.293   2.6041  661.985   8.8085  702.166   14.905  603.933   21.535  264.938   2.8130  245.647   4.3833 19.29115 5.208246 
1 1 1   -5    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    8    7 o  461.339   3.9082  2122.37   25.360  1997.52   47.118  2267.89   54.918  446.724   5.2738  475.953   5.7693 -29.22885 7.816456 
1 1 1   -5    8    8 o  337.669   2.9742  1140.88   14.201  1132.13   28.563  1149.53   28.244  336.379   4.2457  338.959   4.1663 -2.579376 5.948443 
1 1 1   -5    8    9 f  438.195   3.6455  1915.96   22.515  2043.34   48.015  1803.50   42.394  451.859   5.3131  424.531   4.9930 27.32779 7.291014 
1 1 1   -5    8   10 o  158.624   1.6494  247.803   3.6438  212.275   6.4235  294.374   8.4203  145.687   2.2046  171.560   2.4541 -25.87248 3.298864 
1 1 1   -5    8   11 o  243.478   4.6582   0.0000   0.0000  ?   ?   593.166   22.684  ?   ?   243.478   4.6582      ?      ? 
1 1 1   -5    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    8   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    8   14 o  268.541   2.5718  720.911   9.7581  699.303   18.908  743.955   20.165  264.388   3.5758  272.694   3.6973 -8.306183 5.143599 
1 1 1   -5    8   15 o  206.623   1.9977  418.999   5.7127  499.522   13.551  360.308   9.8765  223.456   3.0321  189.790   2.6019 33.66544 3.995429 
1 1 1   -5    8   16 o  514.649   4.3613  2646.52   31.627  2814.34   67.559  2498.81   59.465  529.908   6.3746  499.391   5.9537 30.51678 8.722543 
1 1 1   -5    8   17 o  279.556   2.6090  777.852   10.260  703.011   19.003  865.674   22.300  265.030   3.5851  294.082   3.7914 -29.05240 5.218030 
1 1 1   -5    8   18 o   58.261   1.0696   31.428   0.8132   17.470   1.2780   55.855   2.2364   41.793   1.5289   74.729   1.4964 -32.93550 2.139295 
1 1 1   -5    8   19 o  138.513   1.6153  185.568   3.0375  154.150   5.0104  233.939   7.7138  124.129   2.0182  152.897   2.5226 -28.76756 3.230562 
1 1 1   -5    8   20 f  128.410   1.4135  164.261   2.5514  176.351   5.5511  153.978   4.7217  132.761   2.0906  124.060   1.9030 8.701256 2.827032 
1 1 1   -5    8   21 o  256.611   2.4779  659.452   8.9858  650.867   17.523  668.488   18.444  254.906   3.4371  258.316   3.5701 -3.410309 4.955718 
1 1 1   -5    8   22 o  191.505   2.7142  367.144   10.396  367.144   10.396  ?   ?   191.505   2.7142  ?   ?       ?      ? 
1 1 1   -5    8   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    8   24 o  146.840   1.5574  215.724   3.2313  212.214   6.2792  219.445   6.6570  145.613   2.1561  148.067   2.2480 -2.454636 3.114838 
1 1 1   -5    8   25 o  151.796   1.7013  229.512   3.5717  221.205   6.2976  240.396   8.2514  148.660   2.1181  154.932   2.6629 -6.272141 3.402575 
1 1 1   -5    8   26 o  128.817   1.4692  165.586   2.6555  158.859   4.8937  173.568   5.8061  125.976   1.9423  131.659   2.2050 -5.683701 2.938446 
1 1 1   -5    8   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    8   28 o   65.187   1.0839   42.543   0.9959   37.445   1.9323   47.966   2.0552   61.154   1.5799   69.220   1.4845 -8.065659 2.167892 
1 1 1   -5    8   29 o  139.912   1.6944  196.787   3.3426  188.790   6.8843  204.334   6.4973  137.119   2.5104  142.704   2.2765 -5.585220 3.388838 
1 1 1   -5    8   30 o   25.287   1.5178   6.4134   0.5405   6.4881   1.1459   6.3467   1.0230   25.421   2.2537   25.152   2.0336 0.2691574 3.035559 
1 1 1   -5    8   31 o  100.420   1.4360  101.332   2.0365   96.673   4.1134  105.901   4.0335   98.118   2.0961  102.721   1.9633 -4.602539 2.872031 
1 1 1   -5    8   32 o   73.623   1.2782   54.211   1.3264   49.902   2.4945   59.105   2.8324   70.515   1.7687   76.731   1.8457 -6.215706 2.556338 
1 1 1   -5    8   33 f   72.812   1.2566   53.041   1.2893   48.829   2.4207   57.840   2.7587   69.738   1.7356   75.886   1.8176 -6.147301 2.513173 
1 1 1   -5    8   34 o   29.341   1.6463   8.8521   0.6643   10.697   1.2841   6.8751   1.3763   32.606   1.9691   26.077   2.6388 6.528809 3.292551 
1 1 1   -5    8   35 f   58.137   1.4302   34.215   1.1663   36.342   2.2272   31.878   2.4484   60.078   1.8536   56.195   2.1785 3.883301 2.860327 
1 1 1   -5    8   36 o   24.458   2.2597   6.2162   0.7658   7.3083   1.4868   5.0565   1.5790   26.778   2.7763   22.139   3.5662 4.639284 4.519432 
1 1 1   -5    8   37 o   62.221   1.4702   38.648   1.2765   32.827   2.2671   46.148   2.9215   56.968   1.9898   67.474   2.1649 -10.50557 2.940441 
1 1 1   -5    8   38 o   37.615   1.8024   14.472   0.9325   14.518   1.6466   14.411   2.1504   37.796   2.1783   37.434   2.8722 0.3614845 3.604799 
1 1 1   -5    8   39 o   90.285   1.6037   83.219   2.0449   81.540   3.9506   85.021   4.2394   89.389   2.2098   91.180   2.3247 -1.790314 3.207398 
1 1 1   -5    8   40 o   32.126   2.2701   10.877   0.9973   11.182   1.7603   10.479   2.3009   32.879   2.6769   31.373   3.6670 1.505264 4.540133 
1 1 1   -5    8   41 o   13.982   3.2805   1.8882   0.8357   0.3164   1.5575   3.7079   1.8033   10.213   4.3463   17.751   4.9150 -7.538641 6.561066 
1 1 1   -5    8   42 o   50.757   1.8461   26.875   1.3223   24.730   2.5190   29.245   2.7832   48.648   2.5890   52.865   2.6324 -4.217312 3.692221 
1 1 1   -5    8   43 o   15.367   3.3240   2.7964   0.8042   2.0982   1.5636   3.5359   1.6558   13.587   4.7087   17.147   4.6932 -3.559799 6.648091 
1 1 1   -5    8   44 o   15.849   3.7869   2.5115   1.2868   4.8353   1.9630  -1.9108   3.7355   19.704   4.9769   11.993   5.7091 7.710553 7.573832 
1 1 1   -5    9    1 o  302.615   4.0015  917.588   17.108  901.561   34.898  933.000   33.558  300.008   5.8162  305.221   5.4974 -5.213379 8.003076 
1 1 1   -5    9    2 o  132.678   1.6570  155.882   2.3831  229.687   9.0747  129.598   3.2317  151.521   2.9945  113.836   1.4195 37.68562 3.313922 
1 1 1   -5    9    3 o  279.756   3.0383  785.302   11.562  770.764   27.375  795.933   20.017  277.470   4.9329  282.041   3.5486 -4.570374 6.076681 
1 1 1   -5    9    4 f  391.298   4.9432  1532.74   27.285  1496.21   52.055  1572.99   57.342  386.432   6.7353  396.164   7.2371 -9.731445 9.886403 
1 1 1   -5    9    5 o  244.906   2.4540  594.847   7.7316  579.450   12.273  621.063   20.896  240.687   2.5495  249.126   4.1938 -8.438858 4.907950 
1 1 1   -5    9    6 o  224.279   2.4745  501.279   7.4557  492.792   12.521  513.770   18.429  221.958   2.8207  226.600   4.0664 -4.641342 4.948928 
1 1 1   -5    9    7 o  327.801   2.9701  1075.01   13.715  1077.46   28.923  1072.79   26.084  328.147   4.4070  327.454   3.9829 0.6931763 5.940121 
1 1 1   -5    9    8 o  471.198   4.8766  2252.74   31.551  1995.56   70.112  2463.17   57.366  446.328   7.8543  496.069   5.7821 -49.74081 9.753121 
1 1 1   -5    9    9 o  365.068   3.8960  1334.15   19.291  1335.78   33.088  1331.87   46.261  365.384   4.5279  364.753   6.3414 0.6302185 7.792036 
1 1 1   -5    9   10 o  684.164   11.369   0.0000   0.0000  ?   ?   4696.84  155.566  ?   ?   684.164   11.369      ?      ? 
1 1 1   -5    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    9   12 o  390.624   3.3667  1523.50   18.558  1433.49   35.319  1623.16   39.107  378.498   4.6656  402.750   4.8549 -24.25128 6.733401 
1 1 1   -5    9   13 o  552.068   5.6619  3032.68   42.062  2940.27   70.533  3169.20  104.202  541.900   6.5079  562.235   9.2668 -20.33551 11.32371 
1 1 1   -5    9   14 o   46.198   1.5726   21.344   1.4531   21.344   1.4531  ?   ?    46.198   1.5726  ?   ?       ?      ? 
1 1 1   -5    9   15 o  180.311   1.8027  318.409   4.4577  374.578   10.869  279.355   7.5571  193.504   2.8084  167.119   2.2610 26.38498 3.605444 
1 1 1   -5    9   16 o  277.786   2.5185  771.510   9.8780  793.617   20.589  751.122   18.988  281.602   3.6556  273.970   3.4653 7.632233 5.037070 
1 1 1   -5    9   17 o  244.739   2.3522  595.845   8.0795  651.414   17.796  549.639   14.798  255.117   3.4878  234.360   3.1571 20.75699 4.704462 
1 1 1   -5    9   18 o  338.472   3.0081  1143.50   14.287  1204.55   31.258  1092.10   26.315  346.728   4.5075  330.217   3.9845 16.51028 6.016110 
1 1 1   -5    9   19 o  150.470   1.6086  224.191   3.3753  251.618   7.7015  202.792   6.0088  158.571   2.4284  142.369   2.1103 16.20261 3.217221 
1 1 1   -5    9   20 o  261.092   2.4987  682.846   9.2252  692.668   18.429  673.001   18.472  262.976   3.5039  259.209   3.5631 3.767273 4.997334 
1 1 1   -5    9   21 o  110.109   1.3279  121.238   2.0648  119.255   3.9875  123.368   4.2824  109.177   1.8261  111.041   1.9283 -1.863808 2.655757 
1 1 1   -5    9   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    9   23 o  162.400   1.6920  263.026   3.8664  247.889   7.2008  280.578   8.3497  157.379   2.2877  167.421   2.4936 -10.04233 3.384048 
1 1 1   -5    9   24 o  179.882   1.8170  321.953   4.5853  296.724   8.3804  352.435   10.125  172.160   2.4339  187.603   2.6986 -15.44289 3.634043 
1 1 1   -5    9   25 o   46.453   1.2719   21.852   0.8215   25.193   1.5882   18.272   1.7019   50.179   1.5825   42.727   1.9916 7.451839 2.543772 
1 1 1   -5    9   26 o   90.742   1.3183   82.128   1.6623   79.771   2.9737   85.116   3.7693   89.280   1.6654   92.204   2.0440 -2.924614 2.636569 
1 1 1   -5    9   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    9   28 o  142.412   2.3329  203.378   6.6447  203.378   6.6447  ?   ?   142.412   2.3329  ?   ?       ?      ? 
1 1 1   -5    9   29 o  115.566   1.4001  134.004   2.2810  135.942   4.3837  131.902   4.7555  116.453   1.8822  114.680   2.0734 1.772934 2.800260 
1 1 1   -5    9   30 o  105.780   2.1244   0.0000   0.0000  ?   ?   112.303   4.4943  ?   ?   105.780   2.1244      ?      ? 
1 1 1   -5    9   31 f   64.663   1.2978   40.700   1.1455   33.958   1.9108   50.792   2.8600   58.197   1.6417   71.128   2.0105 -12.93165 2.595578 
1 1 1   -5    9   32 o   12.711   2.7022   1.0122   0.6265  -0.7066   1.0537   3.5328   1.5452   7.1742   3.2743   18.247   4.2997 -11.07288 5.404439 
1 1 1   -5    9   33 o   27.332   2.0292   7.6374   0.7703   5.9412   1.5299   9.3573   1.5514   24.210   3.1596   30.455   2.5470 -6.245026 4.058367 
1 1 1   -5    9   34 f   81.150   1.3475   66.279   1.5452   69.599   3.0996   62.979   3.0812   83.188   1.8630   79.112   1.9474 4.076050 2.695021 
1 1 1   -5    9   35 o   85.186   1.3445   73.363   1.6113   81.850   3.2195   64.859   3.2256   90.173   1.7851   80.199   2.0110 9.974182 2.689021 
1 1 1   -5    9   36 o   39.175   1.5003   15.515   0.8303   14.451   1.6159   16.641   1.7080   37.790   2.1380   40.560   2.1055 -2.770149 3.000693 
1 1 1   -5    9   37 o   13.771   3.1702   1.8786   0.7292   1.0445   1.3548   2.8508   1.5790   11.394   4.3194   16.148   4.6414 -4.754325 6.340327 
1 1 1   -5    9   38 o   42.713   1.8046   18.657   1.0885   17.154   2.1289   20.229   2.2272   40.935   2.6003   44.491   2.5030 -3.555752 3.609253 
1 1 1   -5    9   39 o   13.758   3.5300   1.8601   0.8903   1.5667   1.9599   2.1043   1.6312   13.406   5.1632   14.111   4.8150 -0.7046947 7.059968 
1 1 1   -5    9   40 o   49.741   1.6505   25.438   1.1058   25.713   1.8862   25.049   2.6726   50.289   1.8754   49.194   2.7164 1.095192 3.300909 
1 1 1   -5    9   41 o   26.010   2.6401   7.5475   0.8895   10.970   1.8708   4.4452   1.6957   32.344   2.8921   19.676   4.4177 12.66798 5.280197 
1 1 1   -5    9   42 o   21.502   3.2047   5.4630   0.8952   5.8491   1.4653   4.8568   2.3009   23.399   3.1312   19.604   5.5926 3.795362 6.409488 
1 1 1   -5    9   43 o   44.967   1.8684   21.307   1.1835   20.985   2.4760   21.602   2.2671   44.519   2.7809   45.415   2.4960 -0.8960152 3.736757 
1 1 1   -5    9   44 o   18.973   4.7716   5.2462   1.5928   4.8015   2.8508   5.8091   3.6096   18.460   6.3617   19.485   7.1135 -1.025190 9.543192 
1 1 1   -5   10    1 o  249.012   3.3008  619.891   11.611  652.680   24.115  589.446   22.392  255.352   4.7219  242.673   4.6136 12.67944 6.601658 
1 1 1   -5   10    2 o  150.482   1.7525  218.523   2.9737  247.843   10.012  206.134   4.2301  157.396   3.1804  143.567   1.4732 13.82928 3.505037 
1 1 1   -5   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   10    4 o  284.822   2.4499  807.708   9.8195  741.510   18.245  884.864   21.264  272.249   3.3507  297.395   3.5751 -25.14590 4.899866 
1 1 1   -5   10    5 o  285.399   2.9902  814.780   17.068  814.780   17.068  ?   ?   285.399   2.9902  ?   ?       ?      ? 
1 1 1   -5   10    6 o  317.385   3.2357  1007.67   20.539  1007.67   20.539  ?   ?   317.385   3.2357  ?   ?       ?      ? 
1 1 1   -5   10    7 o  182.880   2.0809  331.552   5.0947  319.251   8.4603  350.174   12.807  178.662   2.3677  187.098   3.4226 -8.436172 4.161732 
1 1 1   -5   10    8 o  296.916   2.6089  880.719   10.941  939.540   22.727  826.112   21.098  306.462   3.7079  287.370   3.6710 19.09280 5.217712 
1 1 1   -5   10    9 o  169.471   1.6410  283.037   3.8538  252.199   6.7154  324.569   9.0440  158.798   2.1144  180.143   2.5102 -21.34470 3.282079 
1 1 1   -5   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   10   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   10   13 o  208.962   2.0743  436.902   6.1019  439.179   11.585  434.368   12.893  209.541   2.7643  208.383   3.0936 1.157196 4.148690 
1 1 1   -5   10   14 o  440.329   3.7897  1938.63   23.548  1877.36   44.986  2005.94   49.413  433.053   5.1941  447.605   5.5197 -14.55237 7.579304 
1 1 1   -5   10   15 o  242.624   2.2868  585.911   7.7869  546.972   14.288  632.552   17.114  233.818   3.0553  251.430   3.4034 -17.61253 4.573610 
1 1 1   -5   10   16 o  167.546   1.7591  278.832   4.1417  243.459   7.6278  320.858   9.0624  156.003   2.4448  179.089   2.5301 -23.08673 3.518292 
1 1 1   -5   10   17 o  252.778   2.3576  639.647   8.4256  625.886   16.917  653.300   16.785  250.066   3.3826  255.490   3.2849 -5.424347 4.715180 
1 1 1   -5   10   18 o   74.305   1.1933   54.223   1.2332   67.003   2.8692   44.590   2.1627   81.842   1.7529   66.767   1.6196 15.07583 2.386575 
1 1 1   -5   10   19 o  206.225   2.0141  424.044   5.8492  394.174   10.930  458.431   12.583  198.449   2.7539  214.001   2.9399 -15.55157 4.028277 
1 1 1   -5   10   20 o  145.157   2.2285   0.0000   0.0000  ?   ?   210.847   6.4696  ?   ?   145.157   2.2285      ?      ? 
1 1 1   -5   10   21 o  165.154   1.8174  272.693   4.2231  267.405   7.9319  278.713   9.0317  163.453   2.4264  166.855   2.7064 -3.402267 3.634833 
1 1 1   -5   10   22 o  233.243   2.3541  544.241   7.7507  596.846   16.076  495.264   14.967  244.118   3.2926  222.368   3.3653 21.74997 4.708151 
1 1 1   -5   10   23 o   69.674   1.1219   48.429   1.0988   46.485   2.0429   50.691   2.3777   68.167   1.4984   71.181   1.6702 -3.013512 2.243854 
1 1 1   -5   10   24 o   85.382   1.2787   72.711   1.5339   69.498   2.8416   76.480   3.3331   83.342   1.7048   87.422   1.9063 -4.080482 2.557415 
1 1 1   -5   10   25 f  193.807   1.9663  374.831   5.3433  357.664   9.8058  395.388   11.741  188.973   2.5945  198.643   2.9554 -9.669998 3.932631 
1 1 1   -5   10   26 f  157.419   1.6886  248.367   3.7528  252.887   7.3083  243.597   7.7138  158.901   2.2996  155.936   2.4734 2.964813 3.377265 
1 1 1   -5   10   27 o   84.892   1.3284   72.296   1.5906   75.915   3.1181   68.527   3.2471   87.070   1.7905   82.714   1.9629 4.356606 2.656851 
1 1 1   -5   10   28 o   25.180   2.1352   6.4004   0.7501   4.9920   1.4469   7.9165   1.5575   22.280   3.2471   28.079   2.7734 -5.798586 4.270301 
1 1 1   -5   10   29 o   97.857   1.3863   95.800   1.9146  103.397   4.0274   88.916   3.6495  101.544   1.9831   94.170   1.9377 7.373093 2.772619 
1 1 1   -5   10   30 o   94.568   1.3737   89.671   1.8330   99.167   3.7816   80.738   3.5574   99.431   1.9016   89.705   1.9828 9.725327 2.747324 
1 1 1   -5   10   31 o   63.779   1.2970   40.790   1.1658   35.773   2.2487   46.191   2.4207   59.703   1.8832   67.854   1.7838 -8.150642 2.593917 
1 1 1   -5   10   32 o   63.164   1.2145   39.964   1.0830   42.265   2.2671   37.859   2.0736   64.898   1.7467   61.430   1.6878 3.468098 2.428903 
1 1 1   -5   10   33 o   57.118   1.2016   32.598   0.9660   28.490   1.8063   37.322   2.0767   53.268   1.6955   60.967   1.7031 -7.699066 2.403194 
1 1 1   -5   10   34 o   16.144   3.1196   2.7561   0.7274   3.2225   1.6097   2.3716   1.3271   17.327   4.5765   14.962   4.2406 2.364823 6.239165 
1 1 1   -5   10   35 o   21.431   2.5642   4.7966   0.7524   3.8339   1.4346   5.8583   1.5821   18.940   3.9199   23.922   3.3068 -4.982172 5.128430 
1 1 1   -5   10   36 o   45.658   1.4933   20.925   0.9542   23.283   2.1381   19.025   1.7234   47.930   2.2305   43.386   1.9861 4.543697 2.986587 
1 1 1   -5   10   37 o   25.667   2.3443   7.3444   0.7425   10.709   1.4623   3.8738   1.5084   32.473   2.2515   18.862   4.1125 13.61116 4.688508 
1 1 1   -5   10   38 o   28.884   2.1983   8.6462   0.8875   6.8506   1.6988   10.611   1.8586   25.674   3.3085   32.094   2.8955 -6.420668 4.396566 
1 1 1   -5   10   39 o   66.261   1.4254   44.669   1.3352   46.467   2.7126   42.925   2.6296   67.579   2.0070   64.942   2.0246 2.636528 2.850762 
1 1 1   -5   10   40 o   13.506   3.6489   1.5769   0.9983   2.3716   1.9753   0.7649   2.0183   14.909   5.2799   12.102   5.0379 2.806357 7.297784 
1 1 1   -5   10   41 o   24.482   2.5149   6.5098   0.8267   8.7675   1.7818   4.5558   1.5421   28.807   3.0926   20.157   3.9667 8.650043 5.029755 
1 1 1   -5   10   42 o   30.964   2.2702   10.272   0.9914   9.1976   1.8893   11.459   2.0859   29.252   3.2293   32.676   3.1918 -3.424393 4.540485 
1 1 1   -5   10   43 o   20.310   2.8893   4.8116   0.8157   6.7338   1.6804   2.9983   1.5852   24.867   3.3788   15.754   4.6880 9.113176 5.778677 
1 1 1   -5   10   44 o   14.063   3.7546   1.8592   1.1657   3.8984   2.2026  -0.4332   2.4760   17.169   5.5951   10.956   5.0082 6.213071 7.509163 
1 1 1   -5   11    1 o  331.490   4.1696  1096.04   19.466  1186.69   41.844  1017.17   36.400  344.245   6.0776  318.735   5.7101 25.50958 8.339213 
1 1 1   -5   11    2 o  422.034   5.0719  1784.52   30.263  1785.64   59.710  1783.38   61.363  422.179   7.0717  421.889   7.2724 0.2901306 10.14383 
1 1 1   -5   11    3 o  148.057   1.8344  226.308   3.2234  198.574   9.3204  240.971   4.9275  140.889   3.3077  155.225   1.5872 -14.33633 3.668822 
1 1 1   -5   11    4 o   88.480   1.3853   0.0000   0.0000  ?   ?    78.293   2.4515  ?   ?    88.480   1.3853      ?      ? 
1 1 1   -5   11    5 o  105.592   1.1904  109.529   1.6405  103.182   2.6204  120.155   4.3868  101.576   1.2899  109.608   2.0011 -8.032410 2.380820 
1 1 1   -5   11    6 o  186.220   2.0333  348.693   5.3106  402.346   10.666  295.489   10.577  200.565   2.6590  171.875   3.0769 28.69057 4.066648 
1 1 1   -5   11    7 o  254.644   2.5762  650.392   8.6057  656.452   14.119  640.932   22.039  256.187   2.7556  253.101   4.3537 3.085480 5.152466 
1 1 1   -5   11    8 o  527.657   6.3496  2752.29   46.580  3161.85  108.011  2441.75   81.899  561.621   9.6160  493.694   8.2946 67.92719 12.69914 
1 1 1   -5   11    9 o  238.450   2.7398  548.142   8.3685  491.391   12.945  651.909   23.670  221.648   2.9203  255.252   4.6366 -33.60359 5.479555 
1 1 1   -5   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   11   11 o  518.637   5.4791  2710.01   38.196  2781.56   65.142  2608.60   92.338  527.120   6.1790  510.154   9.0500 16.96628 10.95825 
1 1 1   -5   11   12 o  143.534   1.6392  207.462   3.2957  236.209   6.5065  177.955   6.6785  153.681   2.1169  133.387   2.5034 20.29346 3.278474 
1 1 1   -5   11   13 o  318.187   2.8100  1012.35   12.636  1045.46   25.989  981.027   24.594  323.245   4.0200  313.130   3.9272 10.11517 5.619923 
1 1 1   -5   11   14 o  292.550   2.6683  840.765   10.774  737.190   18.533  984.563   25.731  271.441   3.4139  313.659   4.1018 -42.21735 5.336574 
1 1 1   -5   11   15 o  188.401   1.8600  355.375   4.9465  346.125   10.153  364.164   9.6461  186.005   2.7292  190.797   2.5278 -4.791077 3.720021 
1 1 1   -5   11   16 o  237.365   2.1983  562.743   7.3245  578.334   15.895  549.417   13.584  240.398   3.3059  234.331   2.8985 6.067261 4.396632 
1 1 1   -5   11   17 o  200.100   2.0628  399.812   5.8243  425.398   12.282  376.734   11.078  206.172   2.9785  194.028   2.8547 12.14452 4.125619 
1 1 1   -5   11   18 o  378.466   3.4833  1436.19   18.643  1426.97   37.300  1445.41   37.273  377.248   4.9437  379.684   4.9084 -2.435883 6.966532 
1 1 1   -5   11   19 o   68.834   1.1006   46.241   1.0420   39.014   1.7695   56.592   2.5344   62.454   1.4166   75.215   1.6848 -12.76097 2.201201 
1 1 1   -5   11   20 o  111.096   1.2986  122.681   2.0230  134.363   4.4790  113.059   3.6895  115.885   1.9325  106.307   1.7353 9.578125 2.597276 
1 1 1   -5   11   21 f   66.370   1.4673   44.065   1.9476   44.065   1.9476  ?   ?    66.370   1.4673  ?   ?       ?      ? 
1 1 1   -5   11   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   11   23 o  217.365   2.1460  473.352   6.5941  480.442   13.056  466.117   13.323  219.016   2.9806  215.714   3.0882 3.302353 4.291955 
1 1 1   -5   11   24 o   27.435   1.6389   7.4038   0.6161   6.6662   1.0476   8.4572   1.4961   25.809   2.0295   29.062   2.5739 -3.253685 3.277756 
1 1 1   -5   11   25 o  136.823   2.3990   0.0000   0.0000  ?   ?   187.472   6.5649  ?   ?   136.823   2.3990      ?      ? 
1 1 1   -5   11   26 o   22.805   2.0615   5.2629   0.6545   5.8030   1.2380   4.6571   1.3885   24.065   2.5723   21.546   3.2223 2.519001 4.123093 
1 1 1   -5   11   27 o   50.028   1.1278   25.050   0.7977   25.759   1.6220   24.364   1.5698   50.724   1.5989   49.332   1.5911 1.392025 2.255635 
1 1 1   -5   11   28 o   94.097   1.3535   88.731   1.8010   87.122   3.6004   90.341   3.6035   93.241   1.9307   94.952   1.8975 -1.710556 2.707042 
1 1 1   -5   11   29 f   91.428   1.3521   83.690   1.7457   87.951   3.6434   79.771   3.3515   93.655   1.9451   89.201   1.8786 4.453758 2.704220 
1 1 1   -5   11   30 o   8.5633   2.4436   0.2346   0.4683  -0.2058   0.8970   0.7158   0.9800   7.3321   3.2110   9.7944   3.6843 -2.462299 4.887230 
1 1 1   -5   11   31 o   29.934   1.7195   9.1682   0.7014   6.0580   1.3455   12.555   1.4653   24.515   2.7443   35.353   2.0725 -10.83773 3.438922 
1 1 1   -5   11   32 o  110.480   1.4468  122.787   2.2559  126.763   4.4083  118.619   4.6203  112.336   1.9621  108.625   2.1267 3.711060 2.893587 
1 1 1   -5   11   33 o   51.167   1.3328   26.696   0.9362   29.503   1.7111   23.304   2.0675   54.220   1.5779   48.114   2.1485 6.105427 2.665683 
1 1 1   -5   11   34 o   44.495   1.4550   20.007   0.8866   20.358   1.5575   19.544   2.0582   44.998   1.7306   43.991   2.3394 1.006794 2.909926 
1 1 1   -5   11   35 o   90.105   1.5172   82.046   1.9286   82.366   3.7140   81.700   4.0120   90.326   2.0559   89.884   2.2318 0.4419937 3.034401 
1 1 1   -5   11   36 o   59.372   1.3916   35.659   1.1627   36.151   2.2118   35.113   2.4515   59.842   1.8481   58.902   2.0810 0.9400482 2.783137 
1 1 1   -5   11   37 o   52.582   1.5250   27.918   1.1286   30.781   2.4422   25.458   2.0982   55.055   2.2180   50.110   2.0936 4.944942 3.050033 
1 1 1   -5   11   38 o   11.419   3.2768   0.6845   0.8377   1.1643   1.4991   0.0768   1.8985   11.879   4.5319   10.958   4.7342 0.9212971 6.553673 
1 1 1   -5   11   39 o   57.850   1.4080   34.035   1.1505   36.729   2.3624   31.479   2.2426   60.092   1.9656   55.607   2.0164 4.484837 2.815960 
1 1 1   -5   11   40 o   43.383   1.8748   19.639   1.1279   21.473   2.1074   17.526   2.4269   45.758   2.3027   41.007   2.9591 4.750809 3.749499 
1 1 1   -5   11   41 o   29.207   1.9654   8.9589   0.8056   10.291   1.6251   7.6493   1.5974   31.457   2.5830   26.957   2.9629 4.499887 3.930777 
1 1 1   -5   11   42 o   11.846   3.2454   1.2202   0.7943   0.5560   1.5483   1.9200   1.6312   10.440   4.3830   13.252   4.7875 -2.811504 6.490792 
1 1 1   -5   11   43 o   22.228   2.7207   5.6023   0.8236   5.1702   1.7480   5.9873   1.5575   20.985   4.3128   23.472   3.3178 -2.486494 5.441331 
1 1 1   -5   11   44 o   11.402   3.6715  -0.3064   1.3290  -1.2995   2.8815   0.5437   2.4668   10.903   5.1224   11.901   5.2613 -0.9983835 7.343094 
1 1 1   -5   12    1 o  199.408   2.8193  398.579   7.9052  410.659   15.059  385.232   16.641  202.601   3.7164  196.215   4.2405 6.385941 5.638572 
1 1 1   -5   12    2 o  174.919   2.7882  306.013   6.8446  307.633   14.767  304.613   12.758  175.344   4.2109  174.494   3.6557 0.8504181 5.576359 
1 1 1   -5   12    3 o  546.300   6.4711  2991.14   49.978  3094.64  101.929  2891.58   98.058  555.565   9.1734  537.036   9.1296 18.52960 12.94223 
1 1 1   -5   12    4 f  375.124   4.9482  1407.65   26.205  1363.40   50.270  1455.83   54.740  368.987   6.8119  381.260   7.1788 -12.27377 9.896341 
1 1 1   -5   12    5 o  254.023   2.4510  654.217   8.4504  702.766   14.905  590.659   19.513  265.068   2.8116  242.979   4.0154 22.08826 4.901921 
1 1 1   -5   12    6 o  271.789   2.6702  746.584   9.7318  781.237   16.656  697.884   23.409  279.473   2.9800  264.105   4.4317 15.36771 5.340419 
1 1 1   -5   12    7 o  660.735   10.954  4379.50  144.753  4379.50  144.753  ?   ?   660.735   10.954  ?   ?       ?      ? 
1 1 1   -5   12    8 o  162.922   1.9398  251.666   4.0791  212.020   6.2853  324.971   11.621  145.600   2.1584  180.245   3.2238 -34.64462 3.879624 
1 1 1   -5   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   12   10 o  381.936   6.3083  1460.39   48.187  1460.39   48.187  ?   ?   381.936   6.3083  ?   ?       ?      ? 
1 1 1   -5   12   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   12   12 o  454.942   3.9205  2067.25   25.166  2193.69   53.093  1953.31   47.843  468.128   5.6708  441.756   5.4151 26.37131 7.841030 
1 1 1   -5   12   13 o  429.125   3.7158  1843.65   22.542  1833.21   45.727  1853.79   44.458  427.920   5.3429  430.331   5.1656 -2.411285 7.431658 
1 1 1   -5   12   14 o   76.543   1.0609   58.457   1.1460   62.884   2.4146   54.457   2.1811   79.295   1.5225   73.791   1.4779 5.503532 2.121869 
1 1 1   -5   12   15 o  306.262   2.7178  936.683   11.746  1002.01   24.745  877.648   22.361  316.400   3.9104  296.124   3.7756 20.27588 5.435666 
1 1 1   -5   12   16 o  213.416   2.1214  453.511   6.3410  483.701   14.045  428.664   11.560  219.850   3.1943  206.983   2.7925 12.86711 4.242797 
1 1 1   -5   12   17 o  144.959   1.5126  209.440   3.0905  190.528   5.8153  230.888   6.5956  138.002   2.1070  151.915   2.1708 -13.91301 3.025176 
1 1 1   -5   12   18 o  103.280   1.3517  106.539   1.9694  102.546   3.7478  110.961   4.1503  101.245   1.8509  105.314   1.9704 -4.069107 2.703378 
1 1 1   -5   12   19 o  263.745   2.4323  695.109   9.0536  649.682   17.246  745.310   19.059  254.700   3.3856  272.789   3.4933 -18.08873 4.864701 
1 1 1   -5   12   20 o  106.103   1.3939  112.097   2.0803  130.468   4.4728   96.123   3.8891  114.191   1.9585   98.014   1.9840 16.17646 2.787800 
1 1 1   -5   12   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   12   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   12   23 o   82.164   1.0837   67.287   1.2531   78.016   2.6726   57.815   2.3593   88.308   1.5132   76.019   1.5518 12.28898 2.167468 
1 1 1   -5   12   24 o   26.152   1.5808   6.8029   0.5813   5.9873   1.0752   7.7629   1.2657   24.457   2.1982   27.847   2.2725 -3.390385 3.161687 
1 1 1   -5   12   25 o   81.107   1.2426   65.922   1.4213   59.363   2.8078   72.647   2.8785   77.014   1.8229   85.201   1.6892 -8.187088 2.485255 
1 1 1   -5   12   26 o  123.532   1.5551  152.897   2.7116  167.000   5.5296  139.327   5.3207  129.128   2.1411  117.935   2.2558 11.19280 3.110131 
1 1 1   -5   12   27 o   29.635   1.6348   8.7142   0.6625   8.2176   1.1336   9.4126   1.5944   28.639   1.9790   30.630   2.6026 -1.990637 3.269601 
1 1 1   -5   12   28 o  122.457   1.4569  150.338   2.5227  146.654   5.0043  154.082   5.0872  120.943   2.0689  123.971   2.0518 -3.027733 2.913756 
1 1 1   -5   12   29 o  110.092   1.4041  121.634   2.1838  117.808   4.4237  125.365   4.3131  108.372   2.0410  111.812   1.9287 -3.440323 2.808112 
1 1 1   -5   12   30 o   96.141   1.3681   92.529   1.8496   96.236   3.9875   89.321   3.4499   97.916   2.0362   94.367   1.8279 3.549072 2.736266 
1 1 1   -5   12   31 o   28.746   1.8522   9.1016   0.6604   12.899   1.2349   4.7370   1.4193   35.857   1.7221   21.636   3.2799 14.22065 3.704441 
1 1 1   -5   12   32 o   23.435   1.9320   5.5275   0.6309   5.3944   1.1397   5.6924   1.4131   23.140   2.4627   23.730   2.9775 -0.5899525 3.864001 
1 1 1   -5   12   33 o   66.833   1.3662   44.995   1.2841   43.484   2.7003   46.366   2.4484   65.737   2.0539   67.928   1.8022 -2.191872 2.732438 
1 1 1   -5   12   34 o   41.356   1.4952   17.382   0.8646   19.974   1.7050   14.715   1.7541   44.540   1.9140   38.172   2.2977 6.368176 2.990401 
1 1 1   -5   12   35 o   44.869   1.5966   20.370   1.0129   21.074   2.0459   19.679   2.0060   45.641   2.2413   44.097   2.2745 1.543713 3.193293 
1 1 1   -5   12   36 o   61.135   1.2989   37.671   1.1191   42.704   2.3409   33.061   2.1443   65.053   1.7992   57.217   1.8738 7.835964 2.597741 
1 1 1   -5   12   37 o   57.169   1.3688   33.064   1.1061   34.489   2.2641   31.703   2.1627   58.372   1.9393   55.967   1.9321 2.404976 2.737543 
1 1 1   -5   12   38 o   50.625   1.5767   26.031   1.0734   25.639   1.8094   26.604   2.6388   50.323   1.7978   50.926   2.5909 -0.6027603 3.153494 
1 1 1   -5   12   39 o   45.340   1.8135   21.211   1.1588   18.994   2.2948   23.473   2.3409   42.883   2.6756   47.796   2.4488 -4.912323 3.627058 
1 1 1   -5   12   40 o   13.582   3.3311   1.4233   0.9437   3.3546   1.7050  -0.9708   2.1135   17.058   4.7975   10.106   4.6227 6.951995 6.662263 
1 1 1   -5   12   41 o   42.095   2.0471   18.691   1.2048   15.090   2.3439   22.499   2.4791   37.753   3.1043   46.436   2.6694 -8.683247 4.094150 
1 1 1   -5   12   42 o   17.274   3.5232   3.5787   0.9208   2.6051   1.7203   4.7002   1.9814   14.882   4.9448   19.665   5.0201 -4.783032 7.046397 
1 1 1   -5   12   43 o   13.197   3.7799   1.6415   1.0852   1.4162   1.9630   1.9200   2.4269   12.537   5.0621   13.857   5.6147 -1.319897 7.559787 
1 1 1   -5   13    1 o  312.448   4.1000  977.229   17.954  976.837   38.916  977.565   33.331  312.366   6.2292  312.530   5.3325 -0.1638489 8.199922 
1 1 1   -5   13    2 o  255.993   3.4130  655.094   12.326  639.479   23.541  672.258   25.875  252.800   4.6560  259.186   4.9917 -6.385818 6.826064 
1 1 1   -5   13    3 o   48.918   1.3520   22.645   0.8788   13.253   1.4254   37.746   2.2917   36.402   1.9579   61.434   1.8652 -25.03231 2.704084 
1 1 1   -5   13    4 f  218.843   1.9495  479.062   6.0320  475.868   12.193  482.190   11.938  218.121   2.7950  219.566   2.7185 -1.445404 3.898976 
1 1 1   -5   13    5 f  503.218   6.3376  2535.00   63.784  2535.00   63.784  ?   ?   503.218   6.3376  ?   ?       ?      ? 
1 1 1   -5   13    6 o  517.326   6.3174  2679.07   65.363  2679.07   65.363  ?   ?   517.326   6.3174  ?   ?       ?      ? 
1 1 1   -5   13    7 o  160.938   1.7474  265.182   3.7417  292.921   6.4788  227.263   8.8566  171.141   1.8928  150.735   2.9378 20.40598 3.494772 
1 1 1   -5   13    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   13   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   13   11 o  518.824   6.2198  2694.96   64.540  2694.96   64.540  ?   ?   518.824   6.2198  ?   ?       ?      ? 
1 1 1   -5   13   12 o  263.725   2.4529  694.939   9.1329  721.766   19.089  670.331   17.510  268.596   3.5535  258.855   3.3823 9.741730 4.905867 
1 1 1   -5   13   13 o  304.168   2.6635  922.451   11.420  845.297   21.492  1009.93   24.367  290.649   3.6972  317.687   3.8351 -27.03784 5.327005 
1 1 1   -5   13   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   13   15 o  103.216   1.2417  106.555   1.8124  106.110   3.6004  107.007   3.6495  102.999   1.7478  103.434   1.7642 -0.4342575 2.483358 
1 1 1   -5   13   16 o   30.126   1.1631   8.9559   0.4770   5.6463   0.8387   13.320   1.1059   23.759   1.7649   36.493   1.5152 -12.73441 2.326134 
1 1 1   -5   13   17 o  347.044   4.5229  1207.03   31.393  1207.03   31.393  ?   ?   347.044   4.5229  ?   ?       ?      ? 
1 1 1   -5   13   18 o  310.076   2.8435  963.498   12.460  971.931   24.472  954.749   25.387  311.472   3.9284  308.680   4.1122 2.792450 5.687020 
1 1 1   -5   13   19 o   57.962   0.9597   33.608   0.7853   30.754   1.5391   36.581   1.6036   55.449   1.3878   60.475   1.3258 -5.026474 1.919338 
1 1 1   -5   13   20 o  273.513   3.5616   0.0000   0.0000  ?   ?   749.515   19.483  ?   ?   273.513   3.5616      ?      ? 
1 1 1   -5   13   21 o   98.223   2.9759   0.0000   0.0000  ?   ?    96.599   5.8460  ?   ?    98.223   2.9759      ?      ? 
1 1 1   -5   13   22 o   87.961   1.8947   77.417   3.3331   77.417   3.3331  ?   ?    87.961   1.8947  ?   ?       ?      ? 
1 1 1   -5   13   23 o  122.914   1.5840  151.190   2.7484  165.485   5.6402  137.604   5.3606  128.582   2.1932  117.246   2.2861 11.33587 3.168008 
1 1 1   -5   13   24 o  160.307   1.7851  256.794   4.0354  244.841   7.6431  270.164   8.5494  156.371   2.4439  164.243   2.6027 -7.872772 3.570226 
1 1 1   -5   13   25 o  172.072   1.7782  295.651   4.3094  315.399   9.2436  278.403   8.0732  177.426   2.6049  166.717   2.4212 10.70898 3.556398 
1 1 1   -5   13   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   13   27 f  102.124   1.3269  104.484   1.9151  110.239   3.8799   98.875   3.7816  104.904   1.8493   99.345   1.9033 5.558807 2.653740 
1 1 1   -5   13   28 o   52.162   1.1877   27.359   0.8701   28.978   1.6681   25.593   1.8186   53.788   1.5506   50.535   1.7994 3.253418 2.375316 
1 1 1   -5   13   29 o   38.076   1.5006   14.609   0.7917   15.087   1.4346   14.021   1.7664   38.790   1.8492   37.362   2.3639 1.427132 3.001265 
1 1 1   -5   13   30 o   19.388   2.8209   3.9448   0.7479   3.2686   1.4285   4.6879   1.5698   17.593   4.1268   21.184   3.8471 -3.591072 5.641811 
1 1 1   -5   13   31 o   51.648   1.4481   26.696   1.0525   24.951   1.9599   28.720   2.2733   49.841   1.9662   53.454   2.1264 -3.612572 2.896103 
1 1 1   -5   13   32 o  135.899   1.6209  185.577   3.1040  211.138   6.5219  162.364   5.9228  144.827   2.2516  126.971   2.3323 17.85530 3.241842 
1 1 1   -5   13   33 o   57.166   1.2385   33.084   0.9873   35.964   1.8647   29.844   2.0982   59.858   1.5576   54.474   1.9259 5.383667 2.476908 
1 1 1   -5   13   34 f   81.550   1.4314   66.978   1.6313   66.420   2.9891   67.648   3.5912   81.232   1.8398   81.867   2.1933 -0.6355515 2.862769 
1 1 1   -5   13   35 o   44.933   1.6531   20.344   1.0247   19.605   1.7971   21.323   2.3839   44.059   2.0394   45.806   2.6021 -1.747322 3.306110 
1 1 1   -5   13   36 o   63.540   1.5085   40.896   1.3555   41.260   2.7126   40.532   2.7095   63.826   2.1250   63.254   2.1418 0.5719795 3.017060 
1 1 1   -5   13   37 o   18.879   2.7128   3.7350   0.7790   0.7895   1.3916   7.4803   1.7695   10.891   4.3121   26.867   3.2930 -15.97628 5.425635 
1 1 1   -5   13   38 o   15.427   3.6222   2.5870   0.9225   2.4791   1.9384   2.6849   1.7603   15.251   5.2467   15.604   4.9954 -0.3537159 7.244451 
1 1 1   -5   13   39 o   23.609   2.1892   5.9154   0.7115   6.7738   1.3394   4.9428   1.5176   25.612   2.6147   21.606   3.5118 4.005993 4.378345 
1 1 1   -5   13   40 f   47.157   1.5721   22.811   1.0477   24.131   2.1473   21.553   2.0459   48.493   2.2141   45.820   2.2326 2.672710 3.144278 
1 1 1   -5   13   41 o   19.175   3.1809   4.2673   0.8243   4.2977   1.4039   4.2240   1.9968   19.652   3.7074   18.698   5.1698 0.9545765 6.361746 
1 1 1   -5   13   42 o   12.506   3.5026   1.0734   1.0007  -0.5100   2.2979   2.2948   1.7725   10.793   4.9013   14.218   5.0050 -3.425408 7.005141 
1 1 1   -5   13   43 o   17.911   3.2325   3.9921   0.9236   5.4712   1.5114   1.6681   2.3747   22.395   3.3745   13.426   5.5145 8.968627 6.465071 
1 1 1   -5   14    1 o  156.340   2.2981  244.331   5.0759  227.678   9.8857  261.906   10.432  150.868   3.2763  161.812   3.2236 -10.94427 4.596281 
1 1 1   -5   14    2 o  217.240   2.8467  469.004   8.6907  420.019   15.993  527.305   19.034  204.902   3.9026  229.578   4.1454 -24.67661 5.693392 
1 1 1   -5   14    3 o   68.303   1.5932   47.263   1.5111   56.414   2.9768   37.829   3.0689   75.105   1.9817   61.500   2.4951 13.60558 3.186314 
1 1 1   -5   14    4 o  360.764   4.0170  1293.77   18.724  1338.94   50.080  1266.80   29.906  365.690   6.8473  355.838   4.2022 9.851379 8.033915 
1 1 1   -5   14    5 o  608.192   7.2255  3704.06   87.890  3704.06   87.890  ?   ?   608.192   7.2255  ?   ?       ?      ? 
1 1 1   -5   14    6 o  299.567   3.0653  899.543   12.670  911.228   22.567  884.582   28.892  301.809   3.7386  297.325   4.8587 4.483887 6.130571 
1 1 1   -5   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   14   10 o  295.491   3.2580  856.022   12.555  799.795   19.996  950.897   33.740  282.754   3.5359  308.229   5.4732 -25.47495 6.515978 
1 1 1   -5   14   11 o  517.567   4.3457  2676.72   31.742  2839.46   66.804  2529.39   60.478  532.512   6.2725  502.623   6.0163 29.88873 8.691374 
1 1 1   -5   14   12 o  271.395   2.4114  734.760   9.1961  705.143   17.065  769.373   19.943  265.488   3.2139  277.301   3.5960 -11.81271 4.822877 
1 1 1   -5   14   13 o  381.748   3.2534  1457.14   17.544  1384.59   33.850  1535.20   36.422  371.901   4.5510  391.596   4.6504 -19.69479 6.506753 
1 1 1   -5   14   14 o  288.355   2.6220  832.157   10.692  846.790   21.507  817.692   21.261  290.876   3.6969  285.833   3.7192 5.042755 5.244017 
1 1 1   -5   14   15 o  181.532   1.7952  329.815   4.5915  327.248   9.6399  332.151   8.7675  180.853   2.6651  182.211   2.4059 -1.358521 3.590412 
1 1 1   -5   14   16 o  319.519   2.9782  1022.60   13.454  985.733   26.625  1060.25   27.196  313.694   4.2438  325.343   4.1796 -11.64941 5.956440 
1 1 1   -5   14   17 o  130.680   1.5130  170.887   2.7955  167.018   5.5972  174.747   5.5849  129.202   2.1661  132.159   2.1129 -2.957428 3.025952 
1 1 1   -5   14   18 o  105.140   1.2737  110.547   1.8932  114.598   3.8615  106.650   3.7140  107.028   1.8040  103.251   1.7986 3.777710 2.547367 
1 1 1   -5   14   19 o  216.217   2.0994  466.002   6.3767  437.723   11.766  499.464   13.922  209.101   2.8134  223.333   3.1169 -14.23219 4.198874 
1 1 1   -5   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   14   21 o  207.953   3.2496  433.988   9.5225  428.805   19.937  438.727   18.229  206.732   4.8220  209.174   4.3574 -2.441895 6.499151 
1 1 1   -5   14   22 o   37.726   1.3463   14.268   0.7162   14.991   1.4008   13.511   1.4653   38.707   1.8095   36.744   1.9940 1.963558 2.692652 
1 1 1   -5   14   23 o  112.502   1.9824  126.665   4.4605  126.665   4.4605  ?   ?   112.502   1.9824  ?   ?       ?      ? 
1 1 1   -5   14   24 o   39.652   1.6085   17.092   0.7947   25.749   1.5667   8.1807   1.6128   50.729   1.5442   28.575   2.8221 22.15474 3.216927 
1 1 1   -5   14   25 o  161.956   1.7017  262.706   3.8963  259.562   7.6554  265.964   7.9350  160.973   2.3779  162.940   2.4349 -1.966415 3.403398 
1 1 1   -5   14   26 o   91.066   1.3831   83.130   1.7793   86.320   3.5236   79.875   3.5942   92.837   1.8977   89.295   2.0126 3.541626 2.766182 
1 1 1   -5   14   27 o  133.101   1.5812  177.153   2.9692  162.739   5.6402  193.176   6.2699  127.403   2.2135  138.799   2.2586 -11.39633 3.162462 
1 1 1   -5   14   28 o   67.050   1.2125   44.299   1.1325   54.789   2.6112   36.265   1.9999   73.939   1.7658   60.162   1.6621 13.77664 2.424975 
1 1 1   -5   14   29 o   48.493   1.2503   23.445   0.8452   22.269   1.5176   24.923   1.9077   47.139   1.6097   49.847   1.9136 -2.707901 2.500562 
1 1 1   -5   14   30 o  154.559   1.7695  240.170   3.8453  237.158   7.2131  243.609   8.2360  153.579   2.3483  155.538   2.6476 -1.959793 3.538975 
1 1 1   -5   14   31 o   11.251   3.0629   0.8438   0.6909   0.5161   1.3302   1.1981   1.4377   10.368   4.1750   12.133   4.4826 -1.764779 6.125708 
1 1 1   -5   14   32 o   40.076   1.5756   16.068   0.8835   17.403   1.9722   14.985   1.6005   41.556   2.3730   38.597   2.0734 2.959354 3.151160 
1 1 1   -5   14   33 o  114.438   1.6120  132.068   2.6086  133.666   5.2685  130.501   5.1671  115.119   2.2883  113.756   2.2711 1.363487 3.224004 
1 1 1   -5   14   34 o   47.879   1.5491   23.347   1.0342   25.777   1.9692   20.659   2.1780   50.575   1.9468   45.184   2.4102 5.391006 3.098216 
1 1 1   -5   14   35 o   39.769   1.4587   15.987   0.8180   17.867   1.6835   14.211   1.5913   42.055   2.0015   37.483   2.1227 4.571968 2.917471 
1 1 1   -5   14   36 o   26.065   2.0149   7.0442   0.7280   8.4971   1.4408   5.5603   1.4715   28.888   2.4937   23.242   3.1656 5.646254 4.029847 
1 1 1   -5   14   37 o   23.794   2.4410   5.8381   0.8117   5.2562   1.4561   6.5710   1.8340   22.525   3.2323   25.063   3.6588 -2.538048 4.882025 
1 1 1   -5   14   38 o   17.768   3.4352   3.5370   0.8674   3.1887   1.4991   4.0151   2.0582   16.875   4.3978   18.662   5.2785 -1.786659 6.870496 
1 1 1   -5   14   39 o   50.542   1.7276   26.384   1.2238   21.949   2.4054   30.978   2.4914   46.101   2.6088   54.982   2.2656 -8.881683 3.455287 
1 1 1   -5   14   40 o   26.222   2.3649   7.2069   0.8649   6.1747   1.5329   8.5432   1.9845   24.177   3.1703   28.268   3.5102 -4.091393 4.729877 
1 1 1   -5   14   41 o   19.840   3.8051   4.7720   1.0868   3.7571   1.9446   6.0580   2.4637   17.596   5.1811   22.084   5.5743 -4.487280 7.610273 
1 1 1   -5   14   42 o   18.827   3.3807   4.2546   0.9050   3.7233   1.7695   4.8107   1.8524   17.550   4.8718   20.105   4.6886 -2.554485 6.761497 
1 1 1   -5   14   43 o   14.461   4.1460   2.2312   1.3199   2.5006   2.7617   1.9845   2.5283   14.918   6.0122   14.004   5.7105 0.9143753 8.292006 
1 1 1   -5   15    1 o  212.914   2.9862  453.617   8.9844  480.550   18.180  427.303   17.762  219.165   4.1476  206.663   4.2974 12.50203 5.972450 
1 1 1   -5   15    2 o  646.977   10.304  4197.49  133.325  4197.49  133.325  ?   ?   646.977   10.304  ?   ?       ?      ? 
1 1 1   -5   15    3 o  238.070   3.1005  563.638   10.343  611.195   22.939  524.584   18.837  247.153   4.6406  228.987   4.1132 18.16666 6.201085 
1 1 1   -5   15    4 o  118.254   1.6795   0.0000   0.0000  ?   ?   139.850   3.9721  ?   ?   118.254   1.6795      ?      ? 
1 1 1   -5   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   15    9 o   87.050   1.3888   75.791   1.6981   75.712   3.6403   75.860   3.1826   87.007   2.0920   87.093   1.8271 -0.8601379E-01 2.777526 
1 1 1   -5   15   10 o  511.091   4.2815  2613.57   30.915  2680.78   63.916  2550.61   59.876  517.439   6.1762  504.744   5.9314 12.69519 8.563079 
1 1 1   -5   15   11 o  303.541   2.6518  921.576   11.379  941.168   23.249  902.796   22.287  306.698   3.7902  300.384   3.7098 6.313721 5.303604 
1 1 1   -5   15   12 o  353.716   2.9722  1248.27   14.815  1169.63   27.848  1337.67   31.657  341.859   4.0730  365.574   4.3298 -23.71478 5.944407 
1 1 1   -5   15   13 o  351.275   3.0970  1230.79   15.312  1156.14   28.557  1317.10   33.015  339.847   4.2015  362.703   4.5512 -22.85541 6.194034 
1 1 1   -5   15   14 o  111.726   1.3562  124.837   2.1424  121.200   4.2301  128.569   4.3407  110.077   1.9214  113.374   1.9143 -3.297424 2.712312 
1 1 1   -5   15   15 o  319.172   2.8089  1019.99   12.678  1004.06   25.138  1036.20   25.577  316.658   3.9693  321.685   3.9755 -5.026917 5.617843 
1 1 1   -5   15   16 o  314.686   2.8963  992.319   12.878  980.050   26.281  1004.11   25.252  312.763   4.2014  316.608   3.9879 -3.844818 5.792661 
1 1 1   -5   15   17 o  233.192   2.1818  544.021   7.1904  525.038   13.987  564.105   14.798  229.011   3.0537  237.373   3.1170 -8.361725 4.363602 
1 1 1   -5   15   18 o   57.213   0.9779   32.586   0.7878   29.258   1.4715   36.422   1.6957   54.084   1.3604   60.342   1.4051 -6.258656 1.955745 
1 1 1   -5   15   19 o  216.956   2.0861  471.471   6.3934  464.919   13.081  477.736   12.506  215.473   3.0353  218.439   2.8626 -2.966232 4.172250 
1 1 1   -5   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   15   21 o   56.774   2.7569   32.271   3.1304   32.271   3.1304  ?   ?    56.774   2.7569  ?   ?       ?      ? 
1 1 1   -5   15   22 o  193.166   2.7887  373.672   10.774  373.672   10.774  ?   ?   193.166   2.7887  ?   ?       ?      ? 
1 1 1   -5   15   23 o  192.703   1.9945  370.995   5.4225  345.449   10.291  399.446   11.462  185.715   2.7707  199.691   2.8698 -13.97604 3.989077 
1 1 1   -5   15   24 o  115.713   1.9540  134.028   4.5220  134.028   4.5220  ?   ?   115.713   1.9540  ?   ?       ?      ? 
1 1 1   -5   15   25 o   48.215   1.7916   23.413   1.1960   24.333   2.1688   22.281   2.6665   49.290   2.2001   47.141   2.8282 2.148556 3.583177 
1 1 1   -5   15   26 o   59.860   1.2152   35.866   1.0278   33.543   2.0091   38.299   2.1043   57.875   1.7357   61.844   1.7013 -3.968319 2.430460 
1 1 1   -5   15   27 o   74.519   1.3071   55.661   1.3751   60.558   2.7986   50.931   2.7034   77.746   1.7998   71.292   1.8960 6.454773 2.614214 
1 1 1   -5   15   28 o  161.097   1.8002  260.760   4.0993  259.651   8.3343  261.832   8.0671  160.746   2.5924  161.448   2.4983 -0.7015839 3.600306 
1 1 1   -5   15   29 o   78.040   1.3118   60.931   1.4439   65.010   3.0597   57.287   2.7341   80.501   1.9004   75.579   1.8088 4.921509 2.623584 
1 1 1   -5   15   30 o   43.060   1.4882   18.545   0.9021   20.278   1.9476   17.050   1.6804   44.920   2.1679   41.201   2.0393 3.719250 2.976313 
1 1 1   -5   15   31 o   50.443   1.2945   25.029   0.8841   22.631   1.4715   28.637   2.2149   47.506   1.5487   53.380   2.0747 -5.873981 2.588968 
1 1 1   -5   15   32 o   32.645   1.9144   11.392   0.8006   13.913   1.3978   8.0118   1.8739   37.207   1.8784   28.083   3.3364 9.123976 3.828858 
1 1 1   -5   15   33 o   38.578   1.5507   14.977   0.8440   14.199   1.6036   15.842   1.7818   37.531   2.1364   39.626   2.2482 -2.095634 3.101377 
1 1 1   -5   15   34 o   68.023   1.2951   46.520   1.2361   45.361   2.2886   47.880   2.6880   67.137   1.7045   68.909   1.9504 -1.771492 2.590223 
1 1 1   -5   15   35 o   53.348   1.3701   28.422   1.0219   22.957   1.8463   35.196   2.2886   47.671   1.9365   59.025   1.9387 -11.35411 2.740170 
1 1 1   -5   15   36 o   23.811   2.7015   6.0608   0.8725   5.0903   1.7971   6.9765   1.6957   21.628   4.3073   25.993   3.2619 -4.364685 5.403026 
1 1 1   -5   15   37 o   17.824   3.2714   3.2654   0.8633   1.3670   1.4438   6.0887   2.1473   12.245   4.4962   23.404   4.7531 -11.15841 6.542708 
1 1 1   -5   15   38 o   29.751   2.2602   9.2413   0.9507   9.3327   1.8862   9.1484   1.9169   29.917   3.1525   29.586   3.2396 0.3308945 4.520303 
1 1 1   -5   15   39 o   28.534   2.1676   8.5017   0.8745   8.2545   1.7172   8.7583   1.7818   28.116   3.0538   28.952   3.0771 -0.8359680 4.335243 
1 1 1   -5   15   40 o   42.284   1.9315   18.687   1.1512   16.874   2.2886   20.521   2.3163   40.139   2.8509   44.429   2.6067 -4.289940 3.862983 
1 1 1   -5   15   41 o   11.621   3.3522   0.8387   0.8246   0.0000   1.3363   2.1903   2.1535   8.9844   3.9270   14.258   5.4338 -5.273252 6.704344 
1 1 1   -5   15   42 o   15.766   3.5518   3.0163   0.8855   3.0013   1.5852   3.0351   2.0060   15.803   4.6850   15.728   5.3396 0.7570553E-01 7.103534 
1 1 1   -5   15   43 o   17.231   4.4984   3.9229   1.4430   4.2424   2.1934   3.3085   4.2179   18.000   5.5470   16.461   7.0834 1.538094 8.996876 
1 1 1   -5   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   16    6 o  599.445   6.9825  3598.29   83.712  3598.29   83.712  ?   ?   599.445   6.9825  ?   ?       ?      ? 
1 1 1   -5   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   16    8 o  288.431   3.1082  833.287   12.324  838.883   21.722  825.950   28.484  289.574   3.7507  287.288   4.9573 2.285797 6.216325 
1 1 1   -5   16    9 o  136.286   1.6427  187.136   3.0671  195.652   5.4436  176.145   7.0257  139.867   1.9460  132.704   2.6471 7.162643 3.285425 
1 1 1   -5   16   10 o  347.859   2.9988  1204.01   14.647  1313.59   32.164  1112.38   26.895  362.298   4.4389  333.419   4.0333 28.87830 5.997559 
1 1 1   -5   16   11 o  607.909   7.2303  3710.53   62.100  3845.00  128.502  3584.77  120.176  618.510   10.388  597.307   10.060 21.20300 14.46068 
1 1 1   -5   16   12 f  338.034   2.9062  1143.65   13.892  1166.63   28.044  1121.09   27.528  341.400   4.1072  334.669   4.1127 6.730469 5.812413 
1 1 1   -5   16   13 o  111.556   1.3133  123.352   2.0506  138.731   4.6019  110.991   3.6987  117.770   1.9537  105.342   1.7556 12.42794 2.626616 
1 1 1   -5   16   14 o   74.379   1.0579   54.521   1.0970   46.578   1.9415   64.841   2.5221   68.242   1.4225   80.516   1.5662 -12.27361 2.115784 
1 1 1   -5   16   15 o  176.646   1.8520  312.120   4.6227  306.724   8.9917  317.829   9.5140  175.078   2.5679  178.215   2.6692 -3.136612 3.703927 
1 1 1   -5   16   16 o  106.834   1.3434  110.332   1.9624   87.792   3.2747  144.037   4.8968   93.681   1.7478  119.987   2.0405 -26.30610 2.686759 
1 1 1   -5   16   17 o  173.083   1.7747  298.902   4.3280  281.456   8.1316  318.754   9.2529  167.705   2.4244  178.461   2.5924 -10.75662 3.549385 
1 1 1   -5   16   18 o  167.241   1.7507  279.806   4.1386  272.520   8.0824  287.453   8.4818  165.012   2.4490  169.470   2.5024 -4.457581 3.501435 
1 1 1   -5   16   19 o  191.230   2.8402   0.0000   0.0000  ?   ?   366.133   10.863  ?   ?   191.230   2.8402      ?      ? 
1 1 1   -5   16   20 o  123.396   1.6664  152.479   2.9016  154.982   5.6218  149.809   5.9965  124.447   2.2587  122.345   2.4507 2.102417 3.332791 
1 1 1   -5   16   21 o  153.064   1.6916  233.799   3.6513  211.550   6.9181  258.665   7.7322  145.377   2.3794  160.751   2.4050 -15.37393 3.383144 
1 1 1   -5   16   22 o  116.739   1.4303  134.512   2.3323  163.679   5.2992  111.584   4.1656  127.884   2.0719  105.594   1.9725 22.29044 2.860649 
1 1 1   -5   16   23 o   66.699   1.6972   44.516   2.2641   44.516   2.2641  ?   ?    66.699   1.6972  ?   ?       ?      ? 
1 1 1   -5   16   24 o   48.240   1.2800   22.864   0.8575   19.243   1.4961   27.728   2.0091   43.849   1.7059   52.630   1.9087 -8.781387 2.559933 
1 1 1   -5   16   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   16   26 o   46.139   1.2591   21.182   0.8166   18.877   1.5053   23.916   1.7848   43.415   1.7336   48.863   1.8264 -5.447155 2.518125 
1 1 1   -5   16   27 o   83.937   1.3258   70.653   1.5706   71.710   3.0474   69.529   3.2410   84.593   1.8012   83.282   1.9458 1.310997 2.651506 
1 1 1   -5   16   28 o   73.871   1.2102   54.848   1.2590   58.890   2.4699   50.645   2.5682   76.664   1.6108   71.077   1.8066 5.587250 2.420481 
1 1 1   -5   16   29 o   98.385   1.4123   97.357   1.9591  105.339   3.8984   89.294   3.9383  102.464   1.9023   94.306   2.0880 8.157883 2.824661 
1 1 1   -5   16   30 o   42.074   1.4313   17.606   0.8435   20.318   1.8893   15.418   1.5237   44.965   2.1008   39.183   1.9443 5.781399 2.862505 
1 1 1   -5   16   31 o   13.545   3.0614   1.6682   0.7225   0.4700   1.4254   2.9000   1.4653   10.552   4.2929   16.537   4.3658 -5.984826 6.122812 
1 1 1   -5   16   32 f   86.367   1.3790   74.961   1.6818   73.350   3.2410   76.699   3.4959   85.417   1.8971   87.318   2.0018 -1.901581 2.757989 
1 1 1   -5   16   33 o   55.382   1.2973   30.859   1.0157   31.156   2.0705   30.573   1.9937   55.639   1.8607   55.125   1.8084 0.5138474 2.594680 
1 1 1   -5   16   34 o   30.282   2.2432   9.3766   0.9600   9.0870   1.8678   9.6829   1.9753   29.810   3.1328   30.755   3.2114 -0.9447918 4.486334 
1 1 1   -5   16   35 o   68.497   1.3280   47.053   1.2739   37.887   2.3470   57.935   2.7863   61.238   1.9163   75.756   1.8390 -14.51866 2.655954 
1 1 1   -5   16   36 o   56.777   1.4292   32.625   1.1450   31.863   2.1903   33.460   2.3992   56.107   1.9519   57.446   2.0882 -1.339371 2.858459 
1 1 1   -5   16   37 o   37.830   1.6568   14.685   0.8776   15.888   1.6804   13.369   1.8371   39.529   2.1255   36.132   2.5422 3.397266 3.313679 
1 1 1   -5   16   38 o   44.600   1.8590   20.693   1.1224   21.756   1.9599   19.268   2.6266   46.184   2.1219   43.015   3.0531 3.169670 3.718018 
1 1 1   -5   16   39 o   42.551   1.8498   18.147   1.0762   14.961   1.8002   22.883   2.6757   38.173   2.3579   46.930   2.8508 -8.756920 3.699556 
1 1 1   -5   16   40 o   20.706   2.7578   4.7274   0.7884   3.9014   1.4899   5.6555   1.6742   18.526   4.1280   22.885   3.6580 -4.358543 5.515571 
1 1 1   -5   16   41 o   50.328   1.6571   26.341   1.1723   26.462   2.2118   26.204   2.4945   50.576   2.1867   50.081   2.4904 0.4949226 3.314179 
1 1 1   -5   16   42 o   10.998   3.1832   0.7795   0.8060   0.0952   1.5790   1.4930   1.6466   9.7280   4.2603   12.267   4.7309 -2.539515 6.366423 
1 1 1   -5   16   43 o   47.424   3.1590   26.136   2.0232   24.536   3.4222   28.450   4.9490   46.850   3.6523   47.999   5.1553 -1.149548 6.317943 
1 1 1   -5   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   17    4 o  303.110   2.5857  918.510   11.077  888.115   21.562  950.620   22.779  297.957   3.6184  308.262   3.6947 -10.30447 5.171416 
1 1 1   -5   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   17    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   17    7 o  446.893   5.3673  1998.89   47.972  1998.89   47.972  ?   ?   446.893   5.3673  ?   ?       ?      ? 
1 1 1   -5   17    8 o  254.975   2.7479  650.976   9.4762  653.509   16.192  647.402   22.846  255.595   3.1676  254.355   4.4911 1.240173 5.495750 
1 1 1   -5   17    9 o   75.500   1.1551   52.099   1.0686   41.838   1.5575   74.524   3.4038   64.680   1.2040   86.321   1.9716 -21.64043 2.310149 
1 1 1   -5   17   10 o  136.306   1.7322  177.770   2.9502  158.752   4.4544  215.074   8.7368  125.988   1.7678  146.624   2.9793 -20.63608 3.464306 
1 1 1   -5   17   11 o  172.412   1.6745  296.487   4.0723  322.372   8.6262  273.340   7.7138  179.519   2.4026  165.305   2.3332 14.21355 3.349054 
1 1 1   -5   17   12 o   35.801   0.9625   12.766   0.4854   11.667   0.9093   14.024   1.0414   34.156   1.3311   37.446   1.3905 -3.290184 1.924970 
1 1 1   -5   17   13 o  157.232   1.5453  247.309   3.4359  247.870   6.8229  246.740   6.9212  157.412   2.1672  157.052   2.2035 0.3602905 3.090651 
1 1 1   -5   17   14 o  271.128   2.4754  733.834   9.4581  780.321   20.183  692.837   17.799  279.176   3.6148  263.081   3.3828 16.09525 4.950757 
1 1 1   -5   17   15 o  143.137   1.5284  204.985   3.0765  204.930   5.7969  205.047   6.5556  143.122   2.0252  143.153   2.2897 -0.3182983E-01 3.056810 
1 1 1   -5   17   16 o   58.690   1.0648   34.247   0.8778   31.362   1.6128   37.693   1.9261   55.995   1.4401   61.386   1.5689 -5.391056 2.129639 
1 1 1   -5   17   17 o  105.075   1.2548  109.101   1.8388  125.420   4.2086   96.439   3.2655  111.965   1.8794   98.185   1.6629 13.77947 2.509524 
1 1 1   -5   17   18 o  221.673   2.1423  491.942   6.7146  505.992   13.640  478.319   13.225  224.789   3.0339  218.557   3.0255 6.232437 4.284644 
1 1 1   -5   17   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   17   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   17   21 f   47.213   1.2525   22.495   0.8190   28.984   1.7050   16.497   1.5759   53.825   1.5838   40.602   1.9407 13.22267 2.504957 
1 1 1   -5   17   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   17   23 o   65.805   1.1487   43.259   1.0635   42.129   1.9937   44.550   2.2794   64.888   1.5363   66.722   1.7082 -1.833572 2.297379 
1 1 1   -5   17   24 o   28.465   1.8413   8.4307   0.7025   10.970   1.3548   5.6955   1.4592   33.100   2.0465   23.831   3.0615 9.268887 3.682535 
1 1 1   -5   17   25 o   20.131   2.4015   4.2117   0.6533   3.2717   1.3332   5.1149   1.2810   17.685   3.8755   22.576   2.8371 -4.891689 4.802970 
1 1 1   -5   17   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   17   27 o   18.767   2.7918   3.6803   0.7185   2.8723   1.3548   4.5926   1.5299   16.526   4.1108   21.009   3.7785 -4.483131 5.583539 
1 1 1   -5   17   28 o   80.890   1.2764   64.214   1.4292   78.824   3.3976   53.606   2.4668   88.649   1.9163   73.131   1.6866 15.51831 2.552825 
1 1 1   -5   17   29 o  107.961   2.1000  117.059   4.5343  117.059   4.5343  ?   ?   107.961   2.1000  ?   ?       ?      ? 
1 1 1   -5   17   30 o   85.798   1.3831   74.043   1.6745   77.580   3.2901   70.376   3.4099   87.904   1.8714   83.693   2.0372 4.211479 2.766274 
1 1 1   -5   17   31 o   7.5436   2.4403  -0.9031   0.5844  -0.1628   0.9492  -2.0890   1.5206   7.6230   3.3211   7.4642   3.5763 0.1588283 4.880540 
1 1 1   -5   17   32 o   71.491   1.2788   51.373   1.2760   51.388   2.3347   51.355   2.8140   71.536   1.6318   71.445   1.9693 0.9135437E-01 2.557557 
1 1 1   -5   17   33 o   16.920   2.8284   3.0665   0.6694   2.5160   1.3117   3.6403   1.3670   15.345   4.1671   18.494   3.8255 -3.149107 5.656799 
1 1 1   -5   17   34 o   29.498   1.8340   8.8672   0.7491   9.0685   1.3517   8.6170   1.6804   29.932   2.2579   29.065   2.8907 0.8666630 3.668052 
1 1 1   -5   17   35 o   75.564   1.3702   57.641   1.4599   56.242   2.7771   59.191   3.0781   74.630   1.8606   76.499   2.0119 -1.868813 2.740339 
1 1 1   -5   17   36 o   64.740   1.5174   42.542   1.3887   43.177   2.8355   41.933   2.7218   65.200   2.1744   64.279   2.1172 0.9204407 3.034884 
1 1 1   -5   17   37 o   13.460   3.4389   1.6200   0.8897   2.5221   1.6128   0.5100   1.9845   15.158   4.7738   11.762   4.9512 3.396456 6.877719 
1 1 1   -5   17   38 o   22.203   2.8385   5.3604   0.8545   5.4989   1.9261   5.2500   1.5360   22.102   4.5135   22.303   3.4434 -0.2011070 5.677001 
1 1 1   -5   17   39 o   40.718   1.8509   17.547   1.0282   13.489   2.1627   21.224   1.9599   35.902   3.0119   45.533   2.1522 -9.630230 3.701835 
1 1 1   -5   17   40 o   13.326   3.7881   1.5135   1.0921   1.6527   2.0890   1.3609   2.2886   13.417   5.2923   13.236   5.4212 0.1811285 7.576122 
1 1 1   -5   17   41 o   24.999   3.2042   7.4185   1.0267   8.3620   1.7603   6.0979   2.4637   27.970   3.1467   22.028   5.5827 5.942005 6.408474 
1 1 1   -5   17   42 o   25.220   2.9565   7.3044   1.0255   7.1793   2.1473   7.4189   1.9630   24.640   4.5266   25.799   3.8044 -1.159317 5.912962 
1 1 1   -5   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   18    5 o   50.627   1.3562   25.633   1.3732   25.633   1.3732  ?   ?    50.627   1.3562  ?   ?       ?      ? 
1 1 1   -5   18    6 o  167.993   3.2285   0.0000   0.0000  ?   ?   282.310   10.847  ?   ?   167.993   3.2285      ?      ? 
1 1 1   -5   18    7 o  399.988   3.8299  1607.90   19.805  1627.92   31.995  1575.38   51.981  403.364   3.9660  396.612   6.5532 6.752045 7.659845 
1 1 1   -5   18    8 o  365.914   3.5679  1323.02   16.393  1279.49   25.365  1402.55   46.344  357.609   3.5465  374.218   6.1921 -16.60919 7.135852 
1 1 1   -5   18    9 o  288.283   3.0878  836.520   12.242  867.790   21.833  796.609   27.866  294.487   3.7069  282.080   4.9394 12.40732 6.175664 
1 1 1   -5   18   10 o  114.342   1.4042  130.300   2.2428  164.303   4.8507  101.056   4.1718  128.168   1.8923  100.515   2.0752 27.65308 2.808434 
1 1 1   -5   18   11 o  361.317   3.0821  1304.75   15.723  1233.94   30.103  1382.18   32.913  351.079   4.2871  371.554   4.4292 -20.47516 6.164166 
1 1 1   -5   18   12 o  203.964   1.9059  415.668   5.4907  445.163   11.400  388.264   10.592  210.935   2.7023  196.994   2.6885 13.94077 3.811862 
1 1 1   -5   18   13 o  295.212   2.6196  872.643   10.935  885.872   21.774  859.299   21.965  297.464   3.6600  292.961   3.7488 4.503632 5.239155 
1 1 1   -5   18   14 o  188.094   1.8063  354.037   4.7994  354.091   9.3419  353.980   9.8703  188.112   2.4831  188.075   2.6240 0.3652954E-01 3.612656 
1 1 1   -5   18   15 o  103.841   1.2181  106.850   1.7697  120.545   3.9813   95.892   3.1857  109.772   1.8134   97.910   1.6268 11.86250 2.436221 
1 1 1   -5   18   16 o   69.960   1.0698   49.106   1.0513   51.419   2.0060   46.559   2.2088   71.698   1.3989   68.223   1.6188 3.475288 2.139507 
1 1 1   -5   18   17 o  138.451   1.5600  190.538   3.0282  175.227   5.5173  209.166   6.7123  132.332   2.0846  144.570   2.3215 -12.23799 3.120090 
1 1 1   -5   18   18 o   17.845   2.2619   3.3611   0.5430   5.4251   1.1612   1.5483   1.0199   23.281   2.4939   12.409   3.7742 10.87241 4.523703 
1 1 1   -5   18   19 o  147.667   2.4694   0.0000   0.0000  ?   ?   218.244   7.2929  ?   ?   147.667   2.4694      ?      ? 
1 1 1   -5   18   20 o   85.106   1.7633   0.0000   0.0000  ?   ?    72.468   3.0013  ?   ?    85.106   1.7633      ?      ? 
1 1 1   -5   18   21 o   71.427   1.1941   51.121   1.1994   43.512   2.3316   59.182   2.4699   65.944   1.7679   76.911   1.6057 -10.96716 2.388242 
1 1 1   -5   18   22 f   73.818   1.6105   54.522   2.3777   54.522   2.3777  ?   ?    73.818   1.6105  ?   ?       ?      ? 
1 1 1   -5   18   23 o   72.808   1.6202   53.047   2.3593   53.047   2.3593  ?   ?    72.808   1.6202  ?   ?       ?      ? 
1 1 1   -5   18   24 o   61.723   1.6997   37.099   1.3258   34.348   2.0398   42.206   3.7878   58.576   1.7412   64.870   2.9195 -6.293575 3.399301 
1 1 1   -5   18   25 o   67.258   1.7014   0.0000   0.0000  ?   ?    45.300   2.2886  ?   ?    67.258   1.7014      ?      ? 
1 1 1   -5   18   26 o   48.481   1.2322   23.545   0.8448   23.270   1.6804   23.823   1.6988   48.196   1.7433   48.765   1.7418 -0.5693359 2.464345 
1 1 1   -5   18   27 o   18.454   2.3444   4.0045   0.5421   5.7692   0.9431   1.6189   1.2749   23.986   1.9660   12.922   4.2567 11.06313 4.688802 
1 1 1   -5   18   28 o   43.994   1.4902   19.390   0.9241   17.068   1.7633   21.946   1.9415   41.231   2.1384   46.758   2.0761 -5.527752 2.980412 
1 1 1   -5   18   29 o   56.104   1.3329   31.675   1.0467   25.418   2.0152   38.437   2.1780   50.310   2.0028   61.897   1.7594 -11.58680 2.665852 
1 1 1   -5   18   30 o   36.391   1.6049   13.332   0.8240   13.041   1.7019   13.606   1.5974   35.996   2.3640   36.786   2.1712 -0.7902908 3.209799 
1 1 1   -5   18   31 o   42.465   1.6633   18.195   0.9863   18.420   1.8155   17.928   2.1596   42.783   2.1218   42.147   2.5620 0.6355362 3.326568 
1 1 1   -5   18   32 o   91.227   1.4383   83.240   1.8353   77.307   3.3178   90.584   4.1073   87.657   1.8925   94.797   2.1663 -7.139946 2.876545 
1 1 1   -5   18   33 o   32.728   1.9805   10.699   0.8870   9.6399   1.5053   12.217   2.1596   30.855   2.4393   34.600   3.1208 -3.744587 3.961007 
1 1 1   -5   18   34 f   21.912   3.0798   5.6077   0.9757   9.1361   1.8309   1.5821   2.0890   29.864   3.0654   13.960   5.3427 15.90386 6.159630 
1 1 1   -5   18   35 o   27.108   2.1901   7.6629   0.8209   8.8965   1.5729   6.3160   1.7172   29.520   2.6641   24.696   3.4768 4.824228 4.380136 
1 1 1   -5   18   36 o   32.231   2.3044   11.259   0.9678   13.701   1.7265   8.1439   2.2026   36.666   2.3543   27.795   3.9622 8.871065 4.608877 
1 1 1   -5   18   37 o   19.096   3.4434   4.1462   0.9308   4.2209   1.9753   4.0796   1.7603   19.189   5.0702   19.003   4.6606 0.1850872 6.886827 
1 1 1   -5   18   38 o   21.088   2.6758   5.1064   0.7401   7.0072   1.3978   2.9676   1.5729   26.022   2.6857   16.154   4.6289 9.868332 5.351579 
1 1 1   -5   18   39 o   41.902   1.7311   18.132   1.0248   19.394   2.0951   16.924   2.0060   43.345   2.4168   40.458   2.4791 2.887104 3.462202 
1 1 1   -5   18   40 o   18.507   3.2085   4.1726   0.9376   5.9566   1.5391   1.3916   2.3992   23.621   3.2578   13.392   5.5286 10.22901 6.417082 
1 1 1   -5   18   41 o   18.981   3.4870   4.3820   0.9490   4.8261   1.7265   3.8400   2.1074   20.376   4.3629   17.586   5.4407 2.790178 6.973976 
1 1 1   -5   18   42 o   25.140   2.6452   6.9267   0.9271   5.8460   1.6404   8.3313   2.1320   23.037   3.5604   27.242   3.9130 -4.204519 5.290389 
1 1 1   -5   19    1 o  155.059   3.7563   0.0000   0.0000  ?   ?   240.537   11.649  ?   ?   155.059   3.7563      ?      ? 
1 1 1   -5   19    2 o  595.505   9.7240   0.0000   0.0000  ?   ?   3556.54  115.814  ?   ?   595.505   9.7240      ?      ? 
1 1 1   -5   19    3 o  369.756   4.6714  1369.22   24.420  1416.56   49.097  1322.38   48.587  376.121   6.5267  363.391   6.6852 12.73074 9.342897 
1 1 1   -5   19    4 o  438.315   5.3861  1921.93   33.290  1860.22   63.209  1990.58   70.330  430.924   7.3342  445.706   7.8898 -14.78162 10.77211 
1 1 1   -5   19    5 o  312.949   3.1211  967.264   13.065  915.572   21.565  1046.71   33.144  302.517   3.5643  323.381   5.1246 -20.86374 6.242250 
1 1 1   -5   19    6 o  107.676   1.3046  114.511   1.9014  107.772   3.1918  124.440   4.7032  103.809   1.5374  111.543   2.1082 -7.734894 2.609247 
1 1 1   -5   19    7 o  402.430   4.1610  1626.92   22.882  1655.58   40.007  1588.60   53.459  406.676   4.9187  398.185   6.7128 8.491241 8.322019 
1 1 1   -5   19    8 o  358.325   3.4709  1296.07   16.262  1333.01   26.757  1238.83   41.463  364.983   3.6655  351.667   5.8952 13.31628 6.941844 
1 1 1   -5   19    9 o  283.712   2.8280  791.327   10.038  756.271   15.431  856.590   28.726  274.944   2.8061  292.480   4.9108 -17.53625 5.656013 
1 1 1   -5   19   10 o  214.181   2.2595  461.007   6.2048  466.910   9.9379  451.197   16.518  216.046   2.3000  212.316   3.8900 3.730453 4.519055 
1 1 1   -5   19   11 o  321.838   3.1234  1047.69   13.167  1085.18   21.765  990.292   33.331  329.295   3.3048  314.381   5.3011 14.91354 6.246847 
1 1 1   -5   19   12 o   50.833   0.8932   25.839   0.6419   26.815   1.3025   24.889   1.2657   51.780   1.2577   49.886   1.2686 1.894382 1.786384 
1 1 1   -5   19   13 o   90.693   1.1126   82.264   1.4243   82.022   2.7494   82.523   2.9553   90.555   1.5181   90.830   1.6268 -0.2743988 2.225114 
1 1 1   -5   19   14 o  235.634   2.2082  555.914   7.3456  557.786   14.223  553.915   15.191  236.053   3.0127  235.215   3.2292 0.8385162 4.416362 
1 1 1   -5   19   15 o   50.785   0.9100   25.411   0.6448   31.082   1.4746   21.003   1.1459   55.746   1.3226   45.825   1.2503 9.920742 1.819988 
1 1 1   -5   19   16 o  159.067   1.6285  252.827   3.6564  242.528   6.9919  264.118   7.6646  155.679   2.2456  162.455   2.3590 -6.775757 3.256939 
1 1 1   -5   19   17 f   48.793   1.3568   23.814   1.3240   23.814   1.3240  ?   ?    48.793   1.3568  ?   ?       ?      ? 
1 1 1   -5   19   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   19   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   19   20 o  158.903   1.7658  252.741   3.9674  257.879   8.0548  247.753   7.8182  160.493   2.5094  157.312   2.4849 3.180573 3.531563 
1 1 1   -5   19   21 o  158.858   2.6097   0.0000   0.0000  ?   ?   252.702   8.2913  ?   ?   158.858   2.6097      ?      ? 
1 1 1   -5   19   22 o   33.442   1.3783   11.399   0.6354   8.8750   1.3087   13.781   1.2349   29.773   2.1977   37.110   1.6639 -7.336811 2.756534 
1 1 1   -5   19   23 o   81.538   1.3026   66.623   1.4992   64.208   3.0628   68.939   2.9368   80.086   1.9122   82.991   1.7694 -2.904465 2.605211 
1 1 1   -5   19   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   19   25 o  116.805   1.5872  135.932   2.5729  129.353   4.5619  144.442   5.9013  113.615   2.0076  119.996   2.4590 -6.381599 3.174431 
1 1 1   -5   19   26 o   66.295   1.8813   44.056   2.4945   44.056   2.4945  ?   ?    66.295   1.8813  ?   ?       ?      ? 
1 1 1   -5   19   27 o   18.368   2.5533   3.6325   0.6594   5.9105   1.3486   1.4531   1.2902   24.239   2.7819   12.498   4.2823 11.74024 5.106589 
1 1 1   -5   19   28 o   15.745   3.0591   2.5946   0.7112   2.0429   1.4193   3.1488   1.4254   14.225   4.4779   17.264   4.1692 -3.039437 6.118296 
1 1 1   -5   19   29 o   30.936   1.8591   10.168   0.7231   11.846   1.2073   7.6616   1.8033   34.358   1.7569   27.514   3.2770 6.843773 3.718238 
1 1 1   -5   19   30 o   11.806   2.9365   1.2490   0.6001   1.0906   1.0660   1.4531   1.3732   11.019   3.8810   12.594   4.4079 -1.575095 5.873017 
1 1 1   -5   19   31 o   22.230   2.1445   4.8782   0.6434   4.2916   1.0598   5.7846   1.6374   20.616   2.5705   23.845   3.4334 -3.228704 4.289024 
1 1 1   -5   19   32 o   55.592   1.2708   31.070   0.9984   31.961   2.0552   30.228   1.9415   56.362   1.8232   54.823   1.7707 1.539520 2.541542 
1 1 1   -5   19   33 o   8.6576   2.8449  -1.5775   0.8594  -0.6820   1.6220  -2.5866   1.8278   9.2719   4.1710   8.0434   3.8700 1.228457 5.689881 
1 1 1   -5   19   34 o   34.320   1.8877   12.264   0.8827   14.107   1.6251   10.073   1.9323   37.314   2.1776   31.327   3.0841 5.987038 3.775407 
1 1 1   -5   19   35 o   14.308   3.3142   1.9872   0.8397   2.9706   1.4070   0.5315   2.0828   16.471   4.2454   12.145   5.0904 4.326102 6.628391 
1 1 1   -5   19   36 o   23.528   2.8325   6.0009   0.8622   6.2669   1.4623   5.6187   2.1012   24.645   2.9666   22.411   4.8261 2.234909 5.664987 
1 1 1   -5   19   37 o   18.856   2.8721   3.9381   0.7406   4.3715   1.3148   3.3792   1.6957   20.456   3.2137   17.256   4.7611 3.200378 5.744241 
1 1 1   -5   19   38 o   19.829   3.2109   4.4543   0.8821   4.9152   1.8278   4.0243   1.7050   20.851   4.5107   18.807   4.5710 2.044270 6.421863 
1 1 1   -5   19   39 o   50.019   1.4692   25.546   1.0290   24.404   1.8801   26.926   2.2733   48.877   1.9232   51.161   2.2217 -2.283726 2.938500 
1 1 1   -5   19   40 o   32.011   2.4725   11.463   1.0485   13.892   1.9200   8.5402   2.3101   36.412   2.6365   27.610   4.1835 8.801498 4.944937 
1 1 1   -5   19   41 o   11.833   3.2557   1.0272   0.8486   1.9968   1.4193  -0.4147   2.1105   13.264   4.4913   10.403   4.7146 2.860243 6.511467 
1 1 1   -5   19   42 o   41.595   2.5999   19.890   1.3686   22.717   2.3132   15.793   3.3515   46.487   2.4880   36.702   4.5659 9.785721 5.199790 
1 1 1   -5   20    1 o  272.148   2.9551  745.686   10.885  768.724   18.798  713.991   25.860  277.202   3.3906  267.095   4.8410 10.10736 5.910270 
1 1 1   -5   20    2 o  189.143   2.8310  356.583   7.5174  338.881   13.861  377.561   16.426  184.040   3.7657  194.246   4.2281 -10.20634 5.661951 
1 1 1   -5   20    3 o  384.401   4.8327  1480.18   26.261  1483.81   53.459  1476.66   51.616  384.854   6.9453  383.948   6.7217 0.9065247 9.665358 
1 1 1   -5   20    4 o  308.292   2.6525  950.420   11.558  922.352   22.512  980.035   23.753  303.619   3.7072  312.965   3.7948 -9.345917 5.305070 
1 1 1   -5   20    5 o  417.203   4.1073  1739.44   23.482  1717.87   40.867  1768.58   55.198  414.254   4.9326  420.152   6.5688 -5.898438 8.214570 
1 1 1   -5   20    6 o  441.263   4.3894  1957.60   26.762  2007.84   48.040  1894.40   60.423  447.781   5.3642  434.745   6.9493 13.03629 8.778790 
1 1 1   -5   20    7 o  146.939   1.7182  216.302   3.5317  265.553   7.4158  171.519   6.7430  162.936   2.2757  130.942   2.5748 31.99333 3.436335 
1 1 1   -5   20    8 o  188.180   2.0397  343.650   4.6734  321.285   6.9827  388.912   14.131  179.225   1.9480  197.136   3.5841 -17.91109 4.079304 
1 1 1   -5   20    9 o  136.818   1.6476  189.918   2.9413  199.256   4.8630  175.626   7.4434  141.145   1.7227  132.491   2.8090 8.653702 3.295199 
1 1 1   -5   20   10 o   83.656   1.1630   71.635   1.3279   93.340   2.6604   50.006   2.6511   96.606   1.3769   70.706   1.8748 25.89982 2.326067 
1 1 1   -5   20   11 o  209.574   2.1109  441.808   5.7568  449.332   9.3819  429.858   14.899  211.931   2.2134  207.218   3.5951 4.713043 4.221811 
1 1 1   -5   20   12 f  191.409   1.8663  361.521   4.9770  314.834   8.7951  422.378   11.465  177.380   2.4792  205.437   2.7903 -28.05705 3.732581 
1 1 1   -5   20   13 o  121.098   1.3655  146.704   2.3374  139.920   4.6172  153.658   4.7339  118.263   1.9521  123.934   1.9099 -5.670967 2.730993 
1 1 1   -5   20   14 o  236.807   2.3230  561.282   7.7719  552.714   15.087  570.387   16.030  234.951   3.2106  238.664   3.3582 -3.712646 4.646015 
1 1 1   -5   20   15 o   33.422   1.1625   11.160   0.5379   11.059   0.9585   11.290   1.2257   33.251   1.4413   33.592   1.8244 -0.3417435 2.325020 
1 1 1   -5   20   16 o  153.938   1.6545  236.821   3.5910  266.413   7.4957  209.605   6.8936  163.158   2.2971  144.717   2.3817 18.44106 3.308948 
1 1 1   -5   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   20   18 o   92.485   2.3201   85.601   4.2916   85.601   4.2916  ?   ?    92.485   2.3201  ?   ?       ?      ? 
1 1 1   -5   20   19 o  219.327   3.1907   0.0000   0.0000  ?   ?   481.901   13.996  ?   ?   219.327   3.1907      ?      ? 
1 1 1   -5   20   20 o  216.589   3.2076  470.037   13.895  470.037   13.895  ?   ?   216.589   3.2076  ?   ?       ?      ? 
1 1 1   -5   20   21 o   84.288   1.2999   70.916   1.5432   81.319   3.2594   61.563   2.9307   90.145   1.8079   78.432   1.8683 11.71269 2.599796 
1 1 1   -5   20   22 o   29.259   1.7085   8.3804   0.6771   7.4772   1.1244   9.7474   1.7019   27.329   2.0571   31.189   2.7283 -3.860558 3.416904 
1 1 1   -5   20   23 o   46.642   1.6712   21.109   1.0271   18.761   1.6374   25.061   2.7556   43.287   1.8913   49.997   2.7558 -6.709347 3.342345 
1 1 1   -5   20   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   20   25 o   68.619   1.2802   47.200   1.2286   47.487   2.2671   46.860   2.6819   68.858   1.6462   68.380   1.9610 0.4779205 2.560399 
1 1 1   -5   20   26 o   29.749   1.7585   9.2209   0.7013   11.548   1.3179   6.5741   1.4991   33.936   1.9417   25.561   2.9324 8.374660 3.517014 
1 1 1   -5   20   27 o   41.500   1.4821   17.623   0.8455   20.794   1.6067   14.100   1.7848   45.540   1.7640   37.460   2.3823 8.080379 2.964295 
1 1 1   -5   20   28 o   57.862   1.3138   33.469   1.0711   29.737   2.0183   37.690   2.2825   54.438   1.8538   61.286   1.8622 -6.848156 2.627558 
1 1 1   -5   20   29 o   31.844   1.7305   10.475   0.7505   7.9473   1.5852   12.749   1.4254   28.063   2.8242   35.624   2.0006 -7.560791 3.461046 
1 1 1   -5   20   30 o  107.139   1.5165  115.811   2.2883  123.669   4.4790  107.603   4.6787  110.902   2.0193  103.375   2.2629 7.526802 3.032927 
1 1 1   -5   20   31 o   82.398   1.9965   68.321   3.2901   68.321   3.2901  ?   ?    82.398   1.9965  ?   ?       ?      ? 
1 1 1   -5   20   32 o   79.946   1.4027   63.668   1.5652   56.531   2.7894   72.794   3.5666   74.935   1.8612   84.956   2.0991 -10.02113 2.805384 
1 1 1   -5   20   33 o   34.373   1.7769   11.860   0.8538   10.442   1.5299   13.652   1.9323   32.098   2.3831   36.647   2.6363 -4.549385 3.553801 
1 1 1   -5   20   34 o   42.732   1.6350   18.422   0.9759   19.802   2.1903   17.314   1.7603   44.118   2.4824   41.346   2.1287 2.771343 3.270073 
1 1 1   -5   20   35 o   33.422   1.8474   11.420   0.8732   11.357   1.7326   11.483   1.7603   33.334   2.5988   33.511   2.6264 -0.1766052 3.694858 
1 1 1   -5   20   36 o   17.924   3.0252   3.5744   0.7574   3.8891   1.4531   3.2317   1.5821   18.841   3.9795   17.007   4.5577 1.833540 6.050488 
1 1 1   -5   20   37 o   30.345   2.2799   9.6584   0.9745   8.6139   1.9323   10.721   1.9661   28.621   3.3756   32.069   3.0654 -3.447828 4.559756 
1 1 1   -5   20   38 o   9.0016   2.8297  -1.2356   0.7887   0.8940   1.6957  -3.0874   1.4746   11.614   4.6986   6.3887   3.1547 5.225662 5.659397 
1 1 1   -5   20   39 o   71.904   1.7327   53.226   1.7509   59.462   3.8339   47.985   3.2225   75.670   2.5333   68.138   2.3647 7.531235 3.465447 
1 1 1   -5   20   40 o   9.1762   2.9348  -0.8798   0.8645   0.4301   1.6527  -2.3163   1.8125   10.470   4.4672   7.8825   3.8073 2.587391 5.869524 
1 1 1   -5   20   41 o   16.546   3.0747   2.8932   0.7880   6.2423   2.0244   0.7588   1.2902   22.919   4.5784   10.172   4.1053 12.74753 6.149411 
1 1 1   -5   20   42 o   20.377   5.2137   6.4667   1.8347   4.9920   2.9921   8.8043   4.7432   18.572   6.5061   22.182   8.1488 -3.609659 10.42745 
1 1 1   -5   21    1 o  275.258   3.0062  749.825   10.768  722.903   17.252  794.529   28.646  268.806   3.2091  281.710   5.0844 -12.90411 6.012394 
1 1 1   -5   21    2 o  672.540   8.0293  4551.72   76.323  4397.26  153.262  4704.95  152.033  661.086   11.592  683.993   11.114 -22.90729 16.05865 
1 1 1   -5   21    3 o  263.599   2.9721  686.464   10.026  661.152   15.778  730.589   27.504  257.071   3.0688  270.127   5.0909 -13.05615 5.944249 
1 1 1   -5   21    4 o  126.956   1.2417  161.001   2.2267  171.973   4.6172  150.780   4.3008  131.128   1.7606  122.783   1.7514 8.345490 2.483332 
1 1 1   -5   21    5 o  149.946   1.5353  226.210   3.0918  232.169   5.2654  217.734   7.4895  152.359   1.7280  147.533   2.5383 4.826096 3.070604 
1 1 1   -5   21    6 o   76.979   1.0892   55.751   1.0661   46.664   1.6159   73.372   3.1334   68.308   1.1828   85.649   1.8292 -17.34102 2.178314 
1 1 1   -5   21    7 o   97.667   1.2471   97.530   1.6324  108.030   2.8600   83.568   3.8031  103.932   1.3759   91.403   2.0804 12.52813 2.494248 
1 1 1   -5   21    8 o  198.486   2.1326  401.717   5.4415  425.558   8.8842  364.035   14.042  206.259   2.1537  190.712   3.6815 15.54698 4.265163 
1 1 1   -5   21    9 o   62.445   0.9914   39.854   0.8463   46.461   1.5759   32.191   1.8278   68.159   1.1561   56.732   1.6109 11.42677 1.982834 
1 1 1   -5   21   10 o  226.849   2.3940  518.612   7.0027  529.505   11.314  500.920   18.377  230.049   2.4591  223.649   4.1084 6.400421 4.788088 
1 1 1   -5   21   11 o   48.225   1.1053   23.848   0.7252   28.090   1.3455   18.890   1.5729   52.996   1.2695   43.455   1.8098 9.540939 2.210607 
1 1 1   -5   21   12 o  246.029   2.5480  609.074   8.0076  617.468   12.783  594.997   21.436  248.397   2.5730  243.661   4.3988 4.735764 5.096076 
1 1 1   -5   21   13 o   83.011   1.5691   68.929   2.6051   68.929   2.6051  ?   ?    83.011   1.5691  ?   ?       ?      ? 
1 1 1   -5   21   14 o   61.663   0.9736   38.043   0.8486   39.500   1.7019   36.594   1.6927   62.841   1.3541   60.485   1.3993 2.356365 1.947188 
1 1 1   -5   21   15 f   79.027   1.1167   61.881   1.2363   54.617   2.2364   70.862   2.7648   73.891   1.5133   84.163   1.6425 -10.27190 2.233387 
1 1 1   -5   21   16 o  105.372   1.3060  110.850   1.9410  123.476   4.0735   99.358   3.7079  111.092   1.8334   99.652   1.8604 11.43925 2.611983 
1 1 1   -5   21   17 o   62.901   1.6871   37.426   1.4200   28.084   2.2671   53.084   3.8001   52.977   2.1397   72.824   2.6091 -19.84652 3.374262 
1 1 1   -5   21   18 o   9.3611   2.6536   0.2377   0.5517  -0.3840   1.0138   0.9800   1.2104   7.5521   3.3513   11.170   4.1151 -3.617977 5.307153 
1 1 1   -5   21   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   21   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   21   21 o  111.647   2.3498   0.0000   0.0000  ?   ?   124.821   5.2470  ?   ?   111.647   2.3498      ?      ? 
1 1 1   -5   21   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   21   23 o   93.982   1.7637   92.015   2.1949  109.495   3.9229   69.811   4.9828  104.564   1.8759   83.399   2.9873 21.16457 3.527437 
1 1 1   -5   21   24 o  105.238   1.8507  110.945   3.8953  110.945   3.8953  ?   ?   105.238   1.8507  ?   ?       ?      ? 
1 1 1   -5   21   25 o   32.601   1.3725   10.489   0.6239   8.6477   1.1059   12.872   1.4316   29.373   1.8826   35.830   1.9977 -6.457396 2.744964 
1 1 1   -5   21   26 o   65.087   1.2938   42.751   1.1771   51.050   2.3869   34.677   2.3224   71.374   1.6721   58.800   1.9749 12.57393 2.587682 
1 1 1   -5   21   27 o   64.152   1.2130   41.379   1.0920   48.740   2.2456   34.409   2.1258   69.732   1.6102   58.572   1.8147 11.16018 2.426080 
1 1 1   -5   21   28 o   29.371   1.9066   8.7028   0.7859   7.1885   1.5114   10.343   1.6374   26.695   2.8309   32.048   2.5546 -5.352409 3.813135 
1 1 1   -5   21   29 o   64.426   1.3538   41.424   1.2253   37.629   2.2518   45.954   2.6880   61.221   1.8391   67.632   1.9872 -6.411716 2.707614 
1 1 1   -5   21   30 o   54.225   1.3733   29.192   1.0265   26.831   1.7756   32.428   2.4330   51.690   1.7176   56.759   2.1433 -5.069904 2.746578 
1 1 1   -5   21   31 o   16.686   3.1662   2.9874   0.7522   3.3178   1.2595   2.4975   1.8678   17.692   3.6814   15.681   5.1523 2.011179 6.332404 
1 1 1   -5   21   32 o   26.359   2.5645   7.4207   0.8907   9.5816   1.7541   5.1917   1.8094   30.689   2.8579   22.028   4.2590 8.660053 5.128991 
1 1 1   -5   21   33 o   38.466   1.8465   15.246   0.9725   20.616   2.0398   10.353   1.8586   45.106   2.2611   31.825   2.9200 13.28152 3.693085 
1 1 1   -5   21   34 o   45.379   1.5516   21.050   0.9816   23.065   1.8616   18.804   2.0767   47.760   1.9489   42.997   2.4149 4.763237 3.103243 
1 1 1   -5   21   35 f   36.726   1.8328   13.991   0.9301   15.981   1.7603   11.763   1.9722   39.643   2.2201   33.808   2.9168 5.834534 3.665601 
1 1 1   -5   21   36 o   65.538   1.6150   43.871   1.4968   44.575   3.0075   43.174   2.9798   66.066   2.2761   65.010   2.2918 1.055763 3.230061 
1 1 1   -5   21   37 o   13.500   3.1473   1.8159   0.7644   2.9399   1.4531   0.5683   1.6128   16.130   4.3883   10.870   4.5129 5.260032 6.294688 
1 1 1   -5   21   38 o   46.723   2.0071   22.837   1.3166   23.989   2.5160   21.572   2.7617   48.109   2.6148   45.337   3.0458 2.772327 4.014245 
1 1 1   -5   21   39 o   42.114   2.1274   18.596   1.2410   17.566   2.1903   19.943   2.8631   41.016   2.6701   43.213   3.3128 -2.197857 4.254868 
1 1 1   -5   21   40 o   22.056   3.4968   5.8652   1.0698   6.9366   2.1473   4.8015   2.1320   24.392   4.5705   19.719   5.2936 4.673174 6.993696 
1 1 1   -5   21   41 o   31.464   2.3028   10.701   1.0192   10.184   1.9016   11.299   2.1965   30.768   3.0901   32.160   3.4150 -1.391348 4.605544 
1 1 1   -5   22    1 o  293.491   2.9460  859.847   10.697  854.295   16.475  870.125   30.502  292.220   2.8190  294.763   5.1740 -2.542969 5.892075 
1 1 1   -5   22    2 o  322.624   3.5840  1037.99   15.242  1022.33   24.960  1062.57   39.150  319.603   3.9048  325.645   6.0111 -6.041290 7.168045 
1 1 1   -5   22    3 o  146.732   1.8418  210.271   3.4125  197.204   5.2623  234.375   9.7075  140.415   1.8738  153.049   3.1714 -12.63416 3.683593 
1 1 1   -5   22    4 o  442.692   4.5016  1981.41   26.997  1861.62   63.550  2069.89   46.937  430.779   7.3762  454.605   5.1624 -23.82678 9.003280 
1 1 1   -5   22    5 o   52.478   0.7705   27.803   0.5637   33.168   1.1274   22.438   1.1274   57.590   0.9788   47.367   1.1901 10.22371 1.540928 
1 1 1   -5   22    6 o   44.495   0.9181   20.113   0.5449   30.523   1.1950   11.388   1.0015   55.246   1.0815   33.744   1.4839 21.50232 1.836249 
1 1 1   -5   22    7 f   58.842   0.9705   34.751   0.7726   35.356   1.3271   33.909   1.8493   59.458   1.1160   58.226   1.5881 1.231976 1.940988 
1 1 1   -5   22    8 o  127.523   1.5940  163.779   2.5169  166.428   3.9076  158.985   7.0717  128.995   1.5146  126.050   2.8051 2.945473 3.187921 
1 1 1   -5   22    9 o  281.639   3.0225  789.118   10.426  776.994   15.882  812.285   30.348  278.642   2.8499  284.635   5.3311 -5.992767 6.045044 
1 1 1   -5   22   10 o   41.620   1.1144   18.072   0.5873   20.404   0.9708   14.500   1.4868   45.168   1.0746   38.071   1.9527 7.097260 2.228878 
1 1 1   -5   22   11 o  178.375   2.0282  315.386   4.5388  307.602   7.0349  329.539   12.792  175.346   2.0060  181.405   3.5258 -6.058777 4.056478 
1 1 1   -5   22   12 o  179.033   2.1882  320.109   5.2578  316.683   8.8351  325.143   12.985  177.889   2.4833  180.176   3.6035 -2.286270 4.376314 
1 1 1   -5   22   13 o  210.582   2.4867  427.397   6.2107  396.103   9.0839  495.043   19.636  198.955   2.2829  222.210   4.4184 -23.25461 4.973316 
1 1 1   -5   22   14 o  110.160   1.3258  121.167   2.0617  111.876   3.9444  131.340   4.3192  105.745   1.8651  114.575   1.8849 -8.829483 2.651665 
1 1 1   -5   22   15 o   37.413   1.1964   13.238   0.5987   9.9809   0.9554   18.705   1.6036   31.587   1.5123   43.238   1.8543 -11.65136 2.392840 
1 1 1   -5   22   16 o  201.133   4.1658  405.537   16.758  405.537   16.758  ?   ?   201.133   4.1658  ?   ?       ?      ? 
1 1 1   -5   22   17 o  310.266   3.9882  965.022   24.748  965.022   24.748  ?   ?   310.266   3.9882  ?   ?       ?      ? 
1 1 1   -5   22   18 o  112.702   1.3616  126.931   2.1655  131.558   4.5466  122.723   4.1349  114.658   1.9827  110.745   1.8669 3.912453 2.723251 
1 1 1   -5   22   19 o   92.491   1.7686   85.598   3.2717   85.598   3.2717  ?   ?    92.491   1.7686  ?   ?       ?      ? 
1 1 1   -5   22   20 o  146.130   2.5647   0.0000   0.0000  ?   ?   213.860   7.4957  ?   ?   146.130   2.5647      ?      ? 
1 1 1   -5   22   21 o  200.671   2.8596  403.605   11.477  403.605   11.477  ?   ?   200.671   2.8596  ?   ?       ?      ? 
1 1 1   -5   22   22 o   87.051   3.3543   0.0000   0.0000  ?   ?    76.078   5.8399  ?   ?    87.051   3.3543      ?      ? 
1 1 1   -5   22   23 o   27.286   1.7460   7.6292   0.6458   4.9244   1.2472   10.534   1.3394   22.149   2.8155   32.423   2.0655 -10.27377 3.491904 
1 1 1   -5   22   24 o   9.7757   2.8527   0.0147   0.6811  -0.9370   1.4131   0.9001   1.3148   8.3395   3.8021   11.212   4.2538 -2.872481 5.705382 
1 1 1   -5   22   25 o   71.492   1.2618   51.281   1.2733   55.336   2.5620   47.275   2.5313   74.309   1.7239   68.674   1.8430 5.635735 2.523597 
1 1 1   -5   22   26 o   59.332   1.2167   35.195   1.0179   39.319   2.1473   31.479   1.9354   62.627   1.7144   56.036   1.7269 6.591419 2.433357 
1 1 1   -5   22   27 o   86.807   1.3895   75.757   1.7001   78.493   3.2932   72.837   3.5144   88.446   1.8617   85.167   2.0632 3.278755 2.778976 
1 1 1   -5   22   28 o   34.459   1.5119   11.390   0.7054   7.7291   1.1612   17.056   1.7971   27.732   2.0936   41.187   2.1817 -13.45483 3.023729 
1 1 1   -5   22   29 o   16.647   2.8306   3.0517   0.6916   4.2332   1.1182   1.1366   1.8125   20.476   2.7306   12.817   4.9592 7.658436 5.661257 
1 1 1   -5   22   30 o   44.522   1.5691   20.236   0.9616   22.321   1.7664   17.744   2.1105   47.120   1.8744   41.923   2.5171 5.197170 3.138285 
1 1 1   -5   22   31 o   29.876   1.8949   9.0889   0.7768   6.1225   1.4469   12.528   1.6773   24.545   2.9475   35.208   2.3820 -10.66301 3.789718 
1 1 1   -5   22   32 o   26.476   2.2585   7.1315   0.8274   6.8229   1.4592   7.5356   1.9108   25.886   2.8185   27.067   3.5298 -1.180981 4.517016 
1 1 1   -5   22   33 o   66.020   1.4498   43.925   1.3152   42.851   2.2948   45.367   3.0812   65.179   1.7604   66.861   2.3042 -1.681801 2.899681 
1 1 1   -5   22   34 o   32.186   2.1565   10.739   0.9222   11.078   1.5544   10.245   2.2671   32.998   2.3553   31.374   3.6131 1.624241 4.313034 
1 1 1   -5   22   35 o   11.827   3.1014   0.6749   0.8172   2.2917   1.4623  -1.3732   1.8524   14.551   4.5382   9.1032   4.2283 5.448060 6.202734 
1 1 1   -5   22   36 o   17.219   3.4427   3.1549   0.8486   1.9599   1.3793   5.0657   2.2057   13.535   4.4277   20.904   5.2730 -7.368926 6.885386 
1 1 1   -5   22   37 o   31.009   2.4332   10.389   0.9790   11.330   1.6466   9.0102   2.4146   33.178   2.4815   28.840   4.1861 4.337238 4.866374 
1 1 1   -5   22   38 o   14.046   3.6920   1.7597   0.9940   0.4116   1.7111   3.6280   2.3716   10.739   4.5626   17.353   5.8058 -6.613430 7.384058 
1 1 1   -5   22   39 o   18.396   3.1632   4.1317   0.8689   5.4651   1.4285   2.0613   2.2180   22.641   3.1546   14.152   5.4838 8.489223 6.326467 
1 1 1   -5   22   40 o   28.667   2.8639   9.0656   1.1147   8.4849   1.8924   9.8980   2.7126   28.019   3.3770   29.316   4.6264 -1.297487 5.727806 
1 1 1   -5   22   41 o   12.951   3.3361   1.8005   0.8196   2.4023   1.5360   1.1121   1.7572   14.210   4.6724   11.692   4.7632 2.517412 6.672250 
1 1 1   -5   23    1 o  102.722   1.6444   99.500   1.9535   89.441   2.7894  123.006   6.5188   94.567   1.4748  110.878   2.9396 -16.31085 3.288842 
1 1 1   -5   23    2 o  113.469   1.3454  128.092   1.8491  126.628   2.7955  130.953   5.4620  112.523   1.2422  114.414   2.3870 -1.890434 2.690835 
1 1 1   -5   23    3 o   92.959   2.2422   0.0000   0.0000  ?   ?    86.443   4.1687  ?   ?    92.959   2.2422      ?      ? 
1 1 1   -5   23    4 o   80.437   0.9104   64.283   1.0281   58.537   1.8831   71.190   2.2641   76.505   1.2307   84.369   1.3418 -7.863792 1.820710 
1 1 1   -5   23    5 o  284.407   2.6894  808.997   9.9243  806.673   16.014  812.783   26.097  283.938   2.8200  284.877   4.5803 -0.9387207 5.378859 
1 1 1   -5   23    6 o   49.220   0.9204   23.165   0.5705   20.549   0.8663   28.213   1.6712   45.329   0.9556   53.111   1.5733 -7.782017 1.840742 
1 1 1   -5   23    7 o   95.632   1.3756   92.846   1.7536   98.774   2.9952   84.474   4.2301   99.375   1.5070   91.888   2.3018 7.486961 2.751240 
1 1 1   -5   23    8 o  376.781   3.7767  1447.33   18.271  1521.43   29.712  1329.01   47.447  389.774   3.8115  363.787   6.5213 25.98666 7.553425 
1 1 1   -5   23    9 o  233.103   2.7125  542.248   7.7736  537.682   11.904  550.840   22.404  231.797   2.5678  234.409   4.7788 -2.612320 5.425010 
1 1 1   -5   23   10 o  143.262   1.9934  193.891   3.3151  174.428   4.7462  238.977   10.995  132.047   1.7972  154.477   3.5587 -22.42986 3.986742 
1 1 1   -5   23   11 o  111.802   1.5742  122.563   2.1517  117.114   3.2440  133.297   6.3898  108.204   1.4990  115.400   2.7685 -7.195938 3.148302 
1 1 1   -5   23   12 o  126.302   1.7443  148.125   2.6257  126.812   3.7878  196.282   8.5586  112.590   1.6821  140.014   3.0563 -27.42431 3.488647 
1 1 1   -5   23   13 o  130.866   1.8225  165.085   3.1135  145.152   4.8968  199.886   8.5494  120.443   2.0328  141.289   3.0255 -20.84518 3.644987 
1 1 1   -5   23   14 o  160.131   1.6525  256.658   3.7416  253.381   7.5203  259.903   7.4465  159.113   2.3632  161.150   2.3104 -2.037704 3.304956 
1 1 1   -5   23   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   23   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   23   17 o   43.164   1.2569   18.441   0.7550   16.767   1.3363   20.616   1.7357   40.938   1.6321   45.390   1.9119 -4.452518 2.513842 
1 1 1   -5   23   18 o   41.080   1.2486   16.988   0.7189   18.721   1.3947   15.145   1.4838   43.257   1.6121   38.903   1.9070 4.353764 2.497121 
1 1 1   -5   23   19 o  109.163   1.4043  119.168   2.1653  122.742   4.4913  115.842   4.1810  110.740   2.0278  107.586   1.9431 3.153648 2.808511 
1 1 1   -5   23   20 o   90.561   1.2841   81.542   1.6334   73.802   2.9983   90.805   3.5881   85.874   1.7457   95.248   1.8836 -9.373932 2.568152 
1 1 1   -5   23   21 f   70.495   1.3815   50.136   1.3562   54.129   2.5405   45.564   2.9092   73.538   1.7274   67.452   2.1565 6.085861 2.763011 
1 1 1   -5   23   22 o   17.224   2.6375   3.3294   0.6168   4.4974   1.0199   1.5421   1.5606   21.181   2.4076   13.267   4.6935 7.914050 5.275021 
1 1 1   -5   23   23 o   65.226   1.1800   42.748   1.0831   46.080   2.1197   39.266   2.2149   67.839   1.5623   62.612   1.7688 5.227295 2.359925 
1 1 1   -5   23   24 o   93.396   1.3355   87.591   1.7363   88.996   3.1672   85.887   3.8431   94.249   1.6802   92.543   2.0764 1.706512 2.671060 
1 1 1   -5   23   25 o   66.447   1.3661   44.622   1.2606   47.816   2.3347   40.873   2.7402   69.074   1.6900   63.821   2.1468 5.253567 2.732207 
1 1 1   -5   23   26 f  172.118   1.9375  298.987   4.6900  311.980   8.9948  284.833   9.7997  176.111   2.5537  168.126   2.9144 7.985519 3.874947 
1 1 1   -5   23   27 o   7.4439   2.4654  -1.5897   0.6562  -0.4884   1.4162  -2.5405   1.2227   8.9262   3.9611   5.9615   2.9365 2.964684 4.930869 
1 1 1   -5   23   28 o   14.128   3.2154   1.7137   0.7979   0.2857   1.4746   3.3976   1.7388   10.373   4.3113   17.883   4.7714 -7.510344 6.430726 
1 1 1   -5   23   29 o   46.278   1.4949   21.546   0.9782   21.123   1.9261   21.983   1.9876   45.818   2.1020   46.738   2.1263 -0.9202194 2.989877 
1 1 1   -5   23   30 o   43.911   1.7273   19.215   1.0571   14.924   1.8954   24.625   2.3900   38.438   2.4656   49.384   2.4198 -10.94637 3.454667 
1 1 1   -5   23   31 o   31.981   1.9422   10.322   0.8696   9.6399   1.5790   11.158   1.9354   30.844   2.5596   33.118   2.9219 -2.273563 3.884485 
1 1 1   -5   23   32 o   63.373   1.3589   40.492   1.2169   42.046   2.5098   39.030   2.3624   64.546   1.9442   62.200   1.8990 2.345470 2.717762 
1 1 1   -5   23   33 o   28.094   2.3923   8.1738   0.9454   9.1453   1.8954   7.2069   1.8862   29.817   3.1785   26.371   3.5763 3.445509 4.784586 
1 1 1   -5   23   34 o   15.035   3.5975   2.2181   0.9738   3.3024   1.7695   0.8909   2.1658   17.235   4.9005   12.835   5.2681 4.400095 7.194967 
1 1 1   -5   23   35 o   12.477   3.3070   0.8521   0.8136  -0.5683   1.3363   3.0628   2.0797   8.3381   3.7665   16.617   5.4368 -8.278640 6.614067 
1 1 1   -5   23   36 o   15.697   3.8260   2.5994   1.0812   3.5420   1.9538   1.4316   2.4207   17.530   5.2022   13.863   5.6116 3.666620 7.651981 
1 1 1   -5   23   37 o   37.541   2.3879   15.012   1.2395   16.343   2.2979   13.452   2.6911   39.625   2.8995   35.457   3.7948 4.167751 4.775776 
1 1 1   -5   23   38 o   37.851   2.3005   15.447   1.1818   16.896   2.1166   13.615   2.6757   40.283   2.6272   35.420   3.7771 4.862598 4.600963 
1 1 1   -5   23   39 o   15.779   3.7111   2.9754   0.9963   3.5451   1.6742   2.1381   2.4607   17.172   4.7277   14.386   5.7218 2.786605 7.422290 
1 1 1   -5   23   40 o   15.706   3.4693   3.0063   0.8647   3.3946   1.6589   2.5835   1.8063   16.707   4.7431   14.704   5.0642 2.003243 6.938510 
1 1 1   -5   23   41 o   14.385   3.6484   2.4843   0.9353   2.3869   1.6896   2.6051   2.0951   14.110   4.8941   14.660   5.4122 -0.5504036 7.296878 
1 1 1   -5   24    1 o  163.949   2.0647  270.155   3.9234  272.286   5.7876  265.669   12.180  164.992   1.7539  162.906   3.7385 2.085297 4.129474 
1 1 1   -5   24    2 o   31.682   1.3121   9.3998   0.3504   8.9211   0.4424   11.225   1.6865   29.868   0.7405   33.496   2.5175 -3.628019 2.624197 
1 1 1   -5   24    3 o  206.405   2.2760  427.638   5.6998  430.356   8.6784  422.436   16.607  207.413   2.0921  205.397   4.0427 2.016739 4.551948 
1 1 1   -5   24    4 o  140.136   1.3922  191.385   2.6853  158.386   4.5619  238.605   6.5280  125.834   1.8127  154.439   2.1135 -28.60515 2.784327 
1 1 1   -5   24    5 o  332.169   3.1664  1115.07   13.970  1154.34   23.498  1057.48   34.452  339.569   3.4599  324.770   5.3041 14.79977 6.332852 
1 1 1   -5   24    6 o  218.034   2.2445  477.292   6.3521  481.901   10.297  469.871   16.580  219.462   2.3460  216.607   3.8271 2.855484 4.488955 
1 1 1   -5   24    7 o   21.607   1.3068   4.6994   0.3600   4.7831   0.5745   4.5588   0.9646   21.868   1.3135   21.346   2.2595 0.5226669 2.613526 
1 1 1   -5   24    8 o  129.100   1.6250  165.906   2.6582  163.584   4.1718  169.983   7.3267  127.881   1.6311  130.320   2.8111 -2.438789 3.250013 
1 1 1   -5   24    9 o   74.599   1.2163   55.433   1.1825   54.660   1.9108   56.688   3.1027   73.925   1.2924   75.272   2.0610 -1.347153 2.432681 
1 1 1   -5   24   10 o  110.642   1.5932  120.454   2.1144  116.370   3.1519  128.778   6.4235  107.861   1.4611  113.423   2.8317 -5.562721 3.186395 
1 1 1   -5   24   11 o  145.188   1.9027  210.779   3.4660  210.208   5.4098  211.799   9.6461  144.951   1.8661  145.426   3.3165 -0.4740906 3.805442 
1 1 1   -5   24   12 o   94.704   1.4059   86.140   1.6408   78.216   2.4576  102.058   4.9367   88.428   1.3896  100.980   2.4444 -12.55273 2.811769 
1 1 1   -5   24   13 o  118.247   1.5720  139.932   2.3781  139.945   3.7847  139.911   6.3990  118.275   1.6000  118.219   2.7064 0.5681610E-01 3.143967 
1 1 1   -5   24   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   24   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   24   16 o   82.480   1.1799   68.043   1.3500   67.888   2.4238   68.238   3.0474   82.379   1.4711   82.582   1.8451 -0.2033310 2.359785 
1 1 1   -5   24   17 o  176.323   1.8389  311.228   4.5846  304.684   9.0286  317.979   9.3143  174.441   2.5879  178.204   2.6134 -3.763214 3.677872 
1 1 1   -5   24   18 o   84.572   1.6691   71.565   2.8232   71.565   2.8232  ?   ?    84.572   1.6691  ?   ?       ?      ? 
1 1 1   -5   24   19 o   61.757   1.1982   36.699   1.0020   29.666   1.6404   47.736   2.5743   54.452   1.5063   69.062   1.8638 -14.61000 2.396411 
1 1 1   -5   24   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   24   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   24   22 o  122.534   2.1423  150.485   5.2500  150.485   5.2500  ?   ?   122.534   2.1423  ?   ?       ?      ? 
1 1 1   -5   24   23 o   28.566   1.4844   8.0607   0.5913   9.6491   1.3578   6.8352   1.0476   31.019   2.1887   26.113   2.0058 4.906065 2.968743 
1 1 1   -5   24   24 o   70.527   1.1902   49.938   1.1742   51.020   2.1811   48.676   2.5436   71.368   1.5281   69.685   1.8251 1.683533 2.380325 
1 1 1   -5   24   25 o   99.050   1.3937   98.491   1.9505  101.603   3.8584   95.309   3.9444  100.642   1.9169   97.458   2.0237 3.184624 2.787432 
1 1 1   -5   24   26 o   28.531   1.8422   7.7923   0.6816   6.5894   1.0568   9.9778   1.9200   25.617   2.0627   31.445   3.0530 -5.828009 3.684464 
1 1 1   -5   24   27 o   82.891   1.3600   68.875   1.5845   67.111   2.9553   70.914   3.4161   81.769   1.8071   84.013   2.0331 -2.243591 2.720084 
1 1 1   -5   24   28 o  119.980   1.5873  144.718   2.6882  140.433   5.1517  149.394   5.6218  118.146   2.1802  121.813   2.3075 -3.666962 3.174611 
1 1 1   -5   24   29 o   65.210   1.4452   42.863   1.3282   44.642   2.5774   40.971   2.7402   66.629   1.9341   63.790   2.1478 2.839520 2.890350 
1 1 1   -5   24   30 f   77.861   1.4161   61.078   1.5590   62.067   3.1058   60.082   3.1304   78.500   1.9782   77.222   2.0269 1.278908 2.832222 
1 1 1   -5   24   31 o   84.129   1.4643   70.856   1.7201   65.071   3.0843   78.152   3.8891   80.335   1.9196   87.922   2.2117 -7.587097 2.928579 
1 1 1   -5   24   32 o   27.926   2.8748   8.6144   1.0183   10.479   1.8248   6.2607   2.3040   32.018   2.8496   23.835   4.9938 8.183180 5.749600 
1 1 1   -5   24   33 o   74.532   1.4747   56.316   1.5529   58.887   3.0966   53.729   3.1150   76.265   2.0301   72.799   2.1395 3.465965 2.949360 
1 1 1   -5   24   34 o   37.383   1.6355   14.145   0.8506   13.388   1.5176   15.111   1.9354   36.314   2.0895   38.452   2.5166 -2.137196 3.270970 
1 1 1   -5   24   35 o   49.904   1.6775   25.330   1.1768   21.811   2.1811   29.454   2.5559   46.168   2.3621   53.640   2.3824 -7.472263 3.354957 
1 1 1   -5   24   36 o   37.034   1.9767   14.081   1.0253   11.861   1.8555   16.822   2.2917   33.832   2.7422   40.236   2.8478 -6.403904 3.953467 
1 1 1   -5   24   37 o   19.084   3.1100   4.3563   0.9925   7.1086   1.6497   0.1997   2.4914   25.966   3.1766   12.202   5.3476 13.76372 6.219933 
1 1 1   -5   24   38 o   22.012   3.1248   5.5791   0.9355   5.3391   1.9661   5.7969   1.7848   21.348   4.7302   22.676   4.0845 -1.328524 6.249587 
1 1 1   -5   24   39 o   16.601   3.5806   3.3354   0.9150   3.2563   1.7480   3.4222   1.9200   16.454   4.9283   16.748   5.1956 -0.2937622 7.161135 
1 1 1   -5   24   40 o   37.359   2.1574   14.894   1.1299   16.303   2.5006   13.732   2.0613   38.814   3.2213   35.904   2.8706 2.910313 4.314760 
1 1 1   -5   25    1 o   80.234   1.3430   65.671   1.2973   68.429   1.9876   60.488   3.7355   82.716   1.2015   77.752   2.4022 4.964081 2.685925 
1 1 1   -5   25    2 o  212.650   2.4971  453.440   6.3592  454.822   9.5785  450.711   18.920  213.212   2.2462  212.089   4.4605 1.122818 4.994158 
1 1 1   -5   25    3 o  155.867   1.9289  244.475   3.7198  247.717   5.7661  238.584   10.482  157.363   1.8321  154.370   3.3950 2.992828 3.857782 
1 1 1   -5   25    4 o   79.600   1.0420   63.369   1.6589   63.369   1.6589  ?   ?    79.600   1.0420  ?   ?       ?      ? 
1 1 1   -5   25    5 o  200.460   2.0530  405.554   5.4378  418.372   9.0716  386.371   13.575  204.486   2.2181  196.435   3.4554 8.051605 4.106076 
1 1 1   -5   25    6 o  239.765   2.4986  580.653   7.8677  598.735   13.025  553.070   19.870  244.593   2.6626  234.937   4.2287 9.655579 4.997176 
1 1 1   -5   25    7 o  119.277   1.4688  144.762   2.3420  155.833   4.0366  129.460   5.5787  124.814   1.6170  113.741   2.4524 11.07355 2.937535 
1 1 1   -5   25    8 o  141.889   1.7440  201.719   3.1267  202.377   4.9213  200.574   8.5739  142.233   1.7300  141.544   3.0287 0.6887665 3.487992 
1 1 1   -5   25    9 f   66.368   1.1824   44.829   1.0180   47.419   1.6773   40.830   2.5897   68.855   1.2180   63.881   2.0270 4.973850 2.364761 
1 1 1   -5   25   10 o  139.345   1.7474  198.094   3.1793  211.670   5.2992  177.734   7.9473  145.456   1.8216  133.235   2.9824 12.22046 3.494712 
1 1 1   -5   25   11 o   26.730   1.2961   7.1527   0.4535   7.1670   0.7404   7.1301   1.1704   26.767   1.3829   26.693   2.1924 0.7457542E-01 2.592129 
1 1 1   -5   25   12 o   74.079   1.1523   55.927   1.1685   63.477   2.1504   46.943   2.5590   79.661   1.3497   68.497   1.8679 11.16425 2.304549 
1 1 1   -5   25   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   25   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   25   15 o   25.752   2.1003   6.6373   0.6329   6.6294   0.9370   6.6539   1.9507   25.740   1.8200   25.764   3.7858 -0.2331924E-01 4.200577 
1 1 1   -5   25   16 o   51.482   1.1855   26.498   0.8599   26.140   1.6312   26.898   1.8186   51.115   1.5957   51.849   1.7538 -0.7339935 2.371046 
1 1 1   -5   25   17 o   66.247   1.1501   44.151   1.0653   47.106   2.0122   40.827   2.2641   68.619   1.4662   63.876   1.7722 4.743279 2.300116 
1 1 1   -5   25   18 o   75.343   1.1788   56.306   1.2352   52.267   2.1903   61.529   2.8324   72.276   1.5152   78.410   1.8061 -6.133949 2.357560 
1 1 1   -5   25   19 o  122.655   1.5756  150.666   2.7322  151.720   5.4036  149.588   5.5265  123.091   2.1950  122.219   2.2609 0.8729172 3.151134 
1 1 1   -5   25   20 o  120.334   1.5403  145.186   2.5943  146.842   4.8107  143.247   5.6310  121.096   1.9863  119.572   2.3546 1.524185 3.080571 
1 1 1   -5   25   21 o   25.716   1.6435   6.8126   0.5749   8.6600   1.1213   4.8691   1.1796   29.403   1.9067   22.030   2.6774 7.373535 3.286980 
1 1 1   -5   25   22 f   49.844   1.1816   24.876   0.8314   24.733   1.6036   25.031   1.7265   49.697   1.6134   49.990   1.7268 -0.2933731 2.363208 
1 1 1   -5   25   23 o   26.179   1.9232   6.9200   0.6933   7.1363   1.2380   6.6447   1.5759   26.664   2.3215   25.694   3.0667 0.9701061 3.846314 
1 1 1   -5   25   24 o  109.515   1.4189  120.301   2.1758  120.195   4.0243  120.425   4.7370  109.490   1.8378  109.539   2.1622 -0.4975128E-01 2.837720 
1 1 1   -5   25   25 o   47.828   1.4940   23.584   0.9722   28.656   1.8401   17.904   2.0613   53.459   1.7211   42.198   2.4424 11.26086 2.987915 
1 1 1   -5   25   26 o   86.934   1.3925   75.964   1.7061   77.507   3.2809   74.293   3.5543   87.872   1.8669   85.995   2.0666 1.877228 2.784939 
1 1 1   -5   25   27 o  105.363   1.5442  111.577   2.2999  116.466   4.7002  106.893   4.5035  107.622   2.1836  103.104   2.1840 4.517647 3.088369 
1 1 1   -5   25   28 o   19.094   2.9069   4.0792   0.7706   5.5849   1.3455   2.0613   1.8033   23.498   2.8631   14.691   5.0599 8.807099 5.813758 
1 1 1   -5   25   29 o   28.198   2.0412   8.3960   0.7529   9.9072   1.3210   6.3928   1.7510   31.362   2.1060   25.035   3.4972 6.327356 4.082367 
1 1 1   -5   25   30 o   43.412   1.6740   18.897   1.0047   17.796   1.7603   20.361   2.3409   42.003   2.0954   44.822   2.6113 -2.818581 3.348061 
1 1 1   -5   25   31 o   24.426   2.4192   6.1005   0.8275   4.8875   1.5360   7.5172   1.7940   21.787   3.5250   27.065   3.3143 -5.277906 4.838402 
1 1 1   -5   25   32 o   45.553   1.7205   21.002   1.0991   19.851   2.0152   22.383   2.4177   44.233   2.2780   46.873   2.5789 -2.640545 3.440956 
1 1 1   -5   25   33 o   19.222   3.0978   3.7835   0.8056   2.0859   1.2995   6.5526   2.1197   13.954   4.2633   24.490   4.4956 -10.53548 6.195666 
1 1 1   -5   25   34 o   11.300   2.8136   0.6664   0.6804   2.3962   1.3455  -1.1028   1.3763   14.788   4.2957   7.8121   3.6348 6.975937 5.627111 
1 1 1   -5   25   35 o   42.169   1.7791   18.257   1.0581   18.678   2.2241   17.876   2.0183   42.587   2.6113   41.750   2.4171 0.8374748 3.558260 
1 1 1   -5   25   36 o   13.071   3.5076   1.5369   0.8983   1.8309   1.6189   1.1704   2.0183   13.399   4.7764   12.742   5.1379 0.6568336 7.015163 
1 1 1   -5   25   37 o   35.845   2.1792   13.598   1.0690   9.0962   1.9876   18.837   2.3132   29.193   3.4042   42.497   2.7216 -13.30428 4.358440 
1 1 1   -5   25   38 o   11.230   3.2691   0.3979   0.8402   2.3040   2.0859  -0.8878   1.4070   14.460   5.3879   7.9998   3.7040 6.460497 6.538259 
1 1 1   -5   25   39 o   17.459   3.6948   3.6715   0.9809   2.5866   1.7326   5.0872   2.2610   14.810   4.9624   20.109   5.4755 -5.299378 7.389587 
1 1 1   -5   25   40 f   39.620   2.1274   16.934   1.1802   15.074   2.4299   18.690   2.2948   37.257   3.2611   41.983   2.7330 -4.726009 4.254894 
1 1 1   -5   26    1 o  165.640   1.9384  282.165   4.1496  308.131   6.8997  242.986   10.411  175.498   1.9657  155.782   3.3415 19.71626 3.876852 
1 1 1   -5   26    2 o  155.394   1.8462  246.543   3.7178  263.126   6.1409  221.101   9.4218  162.179   1.8933  148.610   3.1700 13.56859 3.692317 
1 1 1   -5   26    3 o  196.373   2.3962  364.397   5.2312  332.737   7.3236  443.547   18.309  182.369   2.0079  210.378   4.3515 -28.00880 4.792410 
1 1 1   -5   26    4 o   62.559   0.8864   39.140   1.1090   39.140   1.1090  ?   ?    62.559   0.8864  ?   ?       ?      ? 
1 1 1   -5   26    5 o  214.785   2.2470  464.037   6.2655  471.057   10.178  452.794   16.300  216.967   2.3454  212.603   3.8334 4.364426 4.494025 
1 1 1   -5   26    6 o  230.306   2.3813  526.041   6.9602  512.243   10.899  550.419   19.258  226.247   2.4088  234.365   4.1086 -8.118240 4.762661 
1 1 1   -5   26    7 o   33.134   1.0771   11.237   0.4841   12.841   0.8786   9.2682   1.0783   35.831   1.2260   30.438   1.7713 5.393223 2.154204 
1 1 1   -5   26    8 o  101.683   1.4419  101.640   1.8431   97.081   2.8447  110.030   5.2347   98.516   1.4438  104.851   2.4963 -6.334824 2.883703 
1 1 1   -5   26    9 f  181.001   2.1124  325.214   4.8069  318.013   7.4711  338.205   13.480  178.273   2.0954  183.728   3.6685 -5.454117 4.224721 
1 1 1   -5   26   10 o   48.855   1.1698   22.749   0.7343   19.612   1.1305   28.563   2.0951   44.280   1.2765   53.429   1.9606 -9.149799 2.339574 
1 1 1   -5   26   11 o   8.2855   2.5705  -0.1986   0.4443  -0.5007   0.6236   0.5499   1.5452   5.3956   2.4859   11.175   4.4999 -5.779722 5.140905 
1 1 1   -5   26   12 o   35.788   1.7554   12.813   1.2564   12.813   1.2564  ?   ?    35.788   1.7554  ?   ?       ?      ? 
1 1 1   -5   26   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   26   14 o   69.254   1.3680   48.727   1.1677   50.501   1.8186   45.545   3.2625   71.054   1.2798   67.453   2.4183 3.600365 2.736053 
1 1 1   -5   26   15 o  228.212   2.7721  513.085   7.5205  495.274   11.139  550.103   23.151  222.417   2.5041  234.006   4.9466 -11.58960 5.544283 
1 1 1   -5   26   16 o   32.757   1.6322   10.868   0.6982   11.308   1.1520   10.190   1.7725   33.618   1.7134   31.897   2.7785 1.720636 3.264358 
1 1 1   -5   26   17 o  124.626   1.5456  154.576   2.7037  142.839   4.9551  168.671   5.9505  119.456   2.0740  129.795   2.2923 -10.33898 3.091287 
1 1 1   -5   26   18 o  165.396   1.8238  274.085   4.2519  274.744   8.1316  273.362   8.9119  165.618   2.4549  165.173   2.6977 0.4452209 3.647515 
1 1 1   -5   26   19 o   78.754   1.4104   60.231   1.5261   47.828   2.5774   78.238   3.7417   69.119   1.8645   88.388   2.1166 -19.26915 2.820704 
1 1 1   -5   26   20 o   99.690   2.1602   0.0000   0.0000  ?   ?    99.582   4.3069  ?   ?    99.690   2.1602      ?      ? 
1 1 1   -5   26   21 o   24.600   1.8341   6.0765   0.6237   4.2947   1.1581   8.1562   1.3517   20.682   2.7999   28.518   2.3699 -7.835928 3.668227 
1 1 1   -5   26   22 o   67.300   1.2187   44.631   1.1401   38.283   1.9968   53.078   2.6573   61.822   1.6150   72.777   1.8256 -10.95522 2.437418 
1 1 1   -5   26   23 o   22.922   2.1157   5.2501   0.6604   5.0504   1.1274   5.5327   1.5944   22.421   2.5142   23.422   3.4035 -1.001303 4.231426 
1 1 1   -5   26   24 o   13.769   2.8697   1.8925   0.5895   1.3670   1.0260   2.6020   1.3855   11.792   3.8178   15.747   4.2855 -3.955201 5.739399 
1 1 1   -5   26   25 o   93.227   1.4180   87.225   1.8581   86.679   3.4867   87.847   3.9782   92.938   1.8758   93.515   2.1271 -0.5767975 2.836037 
1 1 1   -5   26   26 o   47.539   1.3555   22.732   0.9091   24.054   1.7940   21.375   1.8432   48.951   1.8325   46.128   1.9979 2.822796 2.711035 
1 1 1   -5   26   27 o   85.546   1.3918   73.542   1.6620   73.479   3.0413   73.617   3.6649   85.545   1.7776   85.547   2.1420 -0.1800537E-02 2.783538 
1 1 1   -5   26   28 o   60.809   1.4707   37.167   1.2623   38.612   2.6450   35.847   2.4146   61.928   2.1355   59.691   2.0226 2.237576 2.941319 
1 1 1   -5   26   29 o   65.385   1.5764   43.088   1.4544   41.791   2.7771   44.513   3.0536   64.373   2.1570   66.397   2.2995 -2.024895 3.152831 
1 1 1   -5   26   30 o   38.895   1.8441   15.394   1.0107   16.819   2.0152   13.959   2.0275   40.735   2.4736   37.055   2.7358 3.680103 3.688232 
1 1 1   -5   26   31 o   59.587   1.5203   35.454   1.2575   31.608   2.2026   40.572   2.9307   55.931   1.9690   63.243   2.3170 -7.311893 3.040663 
1 1 1   -5   26   32 o   16.803   3.0855   2.9917   0.7226   2.2641   1.2257   4.0366   1.7603   14.477   4.0665   19.129   4.6416 -4.651821 6.171000 
1 1 1   -5   26   33 o   32.715   1.9924   11.029   0.8904   11.247   1.5606   10.740   2.0736   33.224   2.3485   32.206   3.2192 1.017979 3.984850 
1 1 1   -5   26   34 o   20.495   3.2904   4.7199   0.8896   5.0350   1.4316   4.2025   2.3501   21.972   3.2577   19.019   5.7180 2.952824 6.580842 
1 1 1   -5   26   35 o   48.746   1.6049   23.670   1.0740   19.498   1.8125   29.737   2.6358   43.716   2.0730   53.776   2.4507 -10.05976 3.209885 
1 1 1   -5   26   36 o   24.456   3.0832   6.5719   0.9791   6.2699   1.6220   7.0318   2.4699   24.365   3.3285   24.547   5.1908 -0.1818581 6.166315 
1 1 1   -5   26   37 o   9.1435   2.7879  -0.7588   0.7447   1.1796   1.5176  -2.6266   1.4623   11.667   4.5329   6.6203   3.2467 5.046455 5.575725 
1 1 1   -5   26   38 o   11.733   3.4471   0.9375   0.9209   0.7895   1.6159   1.1336   2.1412   10.989   4.5369   12.477   5.1911 -1.487762 6.894300 
1 1 1   -5   26   39 o   18.667   3.4322   4.2811   0.9143   3.9813   1.9968   4.5343   1.6865   17.779   5.2552   19.556   4.4162 -1.777308 6.864361 
1 1 1   -5   26   40 o   20.253   3.1347   5.1799   1.1026   9.1515   2.0122   0.3656   2.4392   28.772   3.4967   11.733   5.2037 17.03853 6.269422 
1 1 1   -5   27    1 o  205.094   2.4152  420.155   5.8951  417.994   8.8166  424.513   17.790  204.390   2.1568  205.798   4.3222 -1.408401 4.830429 
1 1 1   -5   27    2 o   47.055   1.4159   23.241   0.7822   25.482   1.2012   19.056   2.2426   50.475   1.1898   43.635   2.5697 6.840752 2.831793 
1 1 1   -5   27    3 o  102.114   1.5252  102.078   1.7681   98.442   2.5405  110.401   5.8153   99.208   1.2804  105.021   2.7686 -5.813293 3.050376 
1 1 1   -5   27    4 o  210.192   1.9519  442.027   8.2053  442.027   8.2053  ?   ?   210.192   1.9519  ?   ?       ?      ? 
1 1 1   -5   27    5 o   27.445   1.0431   7.6559   0.3636   8.0056   0.5837   7.0779   0.9646   28.292   1.0315   26.598   1.8133 1.693745 2.086146 
1 1 1   -5   27    6 o  117.485   1.4117  139.122   2.2321  143.895   3.8246  132.431   5.3606  119.936   1.5945  115.036   2.3300 4.899826 2.823321 
1 1 1   -5   27    7 o  146.579   1.6840  208.454   3.0817  192.814   4.6879  238.464   8.9948  138.829   1.6884  154.329   2.9142 -15.50012 3.367918 
1 1 1   -5   27    8 o  190.092   2.2355  365.063   5.8947  393.864   10.915  331.244   12.816  198.349   2.7514  181.834   3.5242 16.51488 4.471045 
1 1 1   -5   27    9 o   44.052   1.1432   19.556   0.6566   20.042   1.0752   18.794   1.6865   44.763   1.2010   43.340   1.9457 1.422897 2.286495 
1 1 1   -5   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   27   11 o  191.682   2.4455  367.065   5.8880  364.560   9.1883  371.534   16.392  190.857   2.4071  192.507   4.2576 -1.649841 4.890924 
1 1 1   -5   27   12 o  103.476   2.3839  107.167   4.9336  107.167   4.9336  ?   ?   103.476   2.3839  ?   ?       ?      ? 
1 1 1   -5   27   13 o  148.223   1.9015  209.411   3.5519  183.374   5.3821  259.940   10.445  135.369   1.9880  161.078   3.2422 -25.70950 3.803093 
1 1 1   -5   27   14 o  164.408   2.1091  274.840   4.4216  286.931   7.1209  255.034   11.664  169.320   2.1028  159.497   3.6566 9.822586 4.218117 
1 1 1   -5   27   15 o   79.974   1.4032   64.715   1.4700   67.246   2.4330   60.850   3.7140   81.986   1.4838   77.962   2.3819 4.023300 2.806308 
1 1 1   -5   27   16 o   53.075   1.5008   27.619   0.9510   26.487   1.4100   29.964   2.9215   51.454   1.3702   54.695   2.6707 -3.240948 3.001659 
1 1 1   -5   27   17 o   65.818   1.1694   43.381   1.0875   45.155   2.1627   41.586   2.1873   67.174   1.6098   64.462   1.6965 2.712296 2.338714 
1 1 1   -5   27   18 o   22.795   2.1835   5.0768   0.6867   3.7601   1.1827   6.8997   1.6374   19.363   3.0541   26.228   3.1215 -6.864582 4.367044 
1 1 1   -5   27   19 o   45.717   1.6194   20.923   1.4807   20.923   1.4807  ?   ?    45.717   1.6194  ?   ?       ?      ? 
1 1 1   -5   27   20 o   46.519   1.2086   21.478   0.7876   19.175   1.4254   24.321   1.7603   43.761   1.6286   49.277   1.7861 -5.516342 2.417132 
1 1 1   -5   27   21 o   41.657   1.3892   16.906   0.7865   14.506   1.3056   20.542   1.9784   38.054   1.7155   45.260   2.1856 -7.206295 2.778404 
1 1 1   -5   27   22 o   61.511   1.3156   37.787   1.1392   35.362   2.1258   40.587   2.4545   59.398   1.7895   63.624   1.9289 -4.225754 2.631169 
1 1 1   -5   27   23 o   62.182   1.3026   38.755   1.1391   45.254   2.3808   32.794   2.1842   67.184   1.7718   57.180   1.9099 10.00415 2.605237 
1 1 1   -5   27   24 o   64.977   1.2717   42.323   1.1634   41.868   2.1995   42.833   2.4699   64.617   1.7020   65.337   1.8901 -0.7193527 2.543478 
1 1 1   -5   27   25 o   53.988   1.3790   29.123   1.0481   26.087   1.9538   32.637   2.2610   50.972   1.9165   57.004   1.9832 -6.032349 2.757922 
1 1 1   -5   27   26 o   20.955   2.5409   4.6318   0.7023   5.1855   1.2534   3.9260   1.5974   22.670   2.7644   19.241   4.2640 3.428543 5.081722 
1 1 1   -5   27   27 o   43.466   1.5054   19.003   0.9247   18.540   1.7971   19.495   1.9046   42.925   2.0933   44.007   2.1640 -1.082809 3.010807 
1 1 1   -5   27   28 o   46.086   1.6550   21.426   1.0567   21.384   1.8924   21.479   2.3931   46.082   2.0532   46.089   2.5961 -0.6843567E-02 3.309946 
1 1 1   -5   27   29 o   60.789   1.3937   37.200   1.1934   36.511   2.2579   37.973   2.5313   60.214   1.8749   61.363   2.0626 -1.149246 2.787376 
1 1 1   -5   27   30 f   40.390   1.6458   16.288   0.9213   14.531   1.6067   18.650   2.1596   37.917   2.1186   42.864   2.5192 -4.946392 3.291639 
1 1 1   -5   27   31 o   42.361   1.5774   18.154   0.9395   15.314   1.7818   21.323   1.9876   38.847   2.2933   45.875   2.1663 -7.028053 3.154723 
1 1 1   -5   27   32 o   13.578   3.6662   1.5044   0.9107   1.0691   1.4500   2.2395   2.4484   11.630   4.4511   15.525   5.8268 -3.895370 7.332430 
1 1 1   -5   27   33 o   31.993   2.3090   10.618   1.0179   7.3636   1.8770   14.475   2.2241   26.537   3.5365   37.449   2.9696 -10.91150 4.617926 
1 1 1   -5   27   34 o   12.474   3.2101   1.4760   0.7286   1.5913   1.2810   1.3240   1.6896   12.464   4.2670   12.484   4.7970 -0.1973915E-01 6.420151 
1 1 1   -5   27   35 o   63.055   1.5919   41.115   1.3904   44.839   2.5835   36.775   3.0106   66.365   1.9465   59.745   2.5195 6.620228 3.183818 
1 1 1   -5   27   36 f   34.247   2.2953   12.339   1.0684   11.876   1.8248   12.991   2.5774   33.774   2.7014   34.720   3.7117 -0.9461250 4.590668 
1 1 1   -5   27   37 o   11.318   3.1938   0.3216   0.9025   2.0613   1.5944  -1.9476   2.0797   13.655   4.7525   8.9809   4.2678 4.674347 6.387538 
1 1 1   -5   27   38 o   37.613   2.2628   15.406   1.0911   16.420   1.7971   13.839   2.7771   39.836   2.2556   35.390   3.9235 4.445969 4.525679 
1 1 1   -5   27   39 o   20.884   3.5924   5.4627   1.0706   6.7768   2.1350   4.1411   2.1473   23.824   4.6467   17.945   5.4800 5.879045 7.184827 
1 1 1   -5   28    1 f  115.524   1.6111  137.775   2.5130  167.203   4.6817  103.674   5.4251  129.278   1.8107  101.770   2.6654 27.50721 3.222267 
1 1 1   -5   28    2 o   55.406   1.1498   28.672   0.6815   26.051   0.9339   35.752   2.5221   51.037   0.9149   59.774   2.1097 -8.737663 2.299536 
1 1 1   -5   28    3 o  162.068   2.0867  270.583   4.0139  286.326   6.1225  240.614   11.655  169.173   1.8095  154.964   3.7606 14.20914 4.173326 
1 1 1   -5   28    4 o   34.015   1.0296   11.572   0.7004   11.572   0.7004  ?   ?    34.015   1.0296  ?   ?       ?      ? 
1 1 1   -5   28    5 o  230.181   2.6472  517.923   8.2035  462.117   13.489  604.535   20.936  214.814   3.1397  245.547   4.2631 -30.73244 5.294489 
1 1 1   -5   28    6 o  156.440   1.7031  247.477   3.6434  263.175   6.4881  227.371   8.3098  162.178   2.0003  150.702   2.7570 11.47565 3.406206 
1 1 1   -5   28    7 o   20.000   1.5250   4.0144   0.3905   4.0489   0.6236   3.9567   1.0445   20.118   1.5499   19.881   2.6268 0.2370358 3.049955 
1 1 1   -5   28    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   28    9 o  123.653   1.9763  152.986   4.8875  152.986   4.8875  ?   ?   123.653   1.9763  ?   ?       ?      ? 
1 1 1   -5   28   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   28   11 o   64.153   1.3540   37.071   1.0017   30.471   1.4039   53.505   3.4959   55.193   1.2718   73.113   2.3908 -17.91968 2.708001 
1 1 1   -5   28   12 o   48.343   1.4418   21.844   0.8071   19.283   1.1489   27.891   2.7126   43.906   1.3084   52.780   2.5697 -8.874683 2.883612 
1 1 1   -5   28   13 o   54.933   1.3878   27.001   0.8876   21.682   1.2472   40.126   3.0781   46.556   1.3395   63.310   2.4310 -16.75371 2.775618 
1 1 1   -5   28   14 o  156.419   2.1559  246.933   4.2019  251.477   6.5649  238.854   11.674  158.512   2.0708  154.327   3.7821 4.185120 4.311899 
1 1 1   -5   28   15 o   32.704   1.9181   11.908   0.7053   14.322   1.1028   7.6247   1.9569   37.835   1.4575   27.573   3.5485 10.26163 3.836142 
1 1 1   -5   28   16 f   99.417   1.6895   97.272   2.1685   92.169   3.4283  106.055   5.9013   95.964   1.7863  102.870   2.8683 -6.906242 3.379059 
1 1 1   -5   28   17 o   88.011   1.6982   78.705   1.8040   81.113   2.7587   74.155   5.2132   90.030   1.5321   85.992   3.0312 4.038231 3.396378 
1 1 1   -5   28   18 o  141.155   2.9043  199.910   8.1992  199.910   8.1992  ?   ?   141.155   2.9043  ?   ?       ?      ? 
1 1 1   -5   28   19 o   95.054   1.3209   89.650   1.7508   81.949   3.1212   99.490   3.9875   90.460   1.7252   99.647   2.0008 -9.187469 2.641836 
1 1 1   -5   28   20 o   79.581   1.2154   63.590   1.3540   65.415   2.5283   61.486   2.9153   80.824   1.5640   78.337   1.8608 2.487190 2.430776 
1 1 1   -5   28   21 o   77.124   1.7088   59.603   2.6358   59.603   2.6358  ?   ?    77.124   1.7088  ?   ?       ?      ? 
1 1 1   -5   28   22 o   73.343   1.2360   53.891   1.2731   53.490   2.3777   54.353   2.7402   73.061   1.6272   73.625   1.8609 -0.5638809 2.472016 
1 1 1   -5   28   23 o   42.615   1.3918   18.014   0.8211   16.524   1.4346   20.008   1.9200   40.593   1.7671   44.637   2.1507 -4.044136 2.783535 
1 1 1   -5   28   24 o   69.875   1.3494   49.049   1.3028   49.318   2.3224   48.707   2.9676   70.126   1.6559   69.624   2.1311 0.5016632 2.698839 
1 1 1   -5   28   25 o   30.297   1.9132   9.0497   0.7942   7.8766   1.3425   10.749   1.9446   27.973   2.3995   32.620   2.9806 -4.646887 3.826483 
1 1 1   -5   28   26 o   49.182   1.4827   24.029   0.9874   22.607   1.6589   26.121   2.4392   47.450   1.7480   50.914   2.3954 -3.464058 2.965389 
1 1 1   -5   28   27 o   31.586   2.0713   10.912   0.7699   12.813   1.2257   7.7015   2.0705   35.716   1.7159   27.456   3.7706 8.259504 4.142682 
1 1 1   -5   28   28 o   39.629   1.5633   15.806   0.8269   15.636   1.3793   16.060   2.0644   39.431   1.7490   39.828   2.5916 -0.3967018 3.126607 
1 1 1   -5   28   29 o   26.399   2.4423   6.7115   0.8406   5.2808   1.2995   9.3327   2.3808   22.773   2.8530   30.025   3.9647 -7.252035 4.884521 
1 1 1   -5   28   30 o   14.409   3.5039   2.0305   0.8275   2.1166   1.3210   1.8862   2.2149   14.119   4.2954   14.700   5.5371 -0.5807734 7.007853 
1 1 1   -5   28   31 o   19.848   2.9726   4.2209   0.8049   3.0966   1.4438   5.6371   1.8186   16.829   4.2788   22.867   4.1276 -6.037354 5.945181 
1 1 1   -5   28   32 o   17.185   3.2867   3.2092   0.8657   1.7172   1.6497   4.8568   1.8217   13.387   4.8166   20.983   4.4733 -7.596615 6.573426 
1 1 1   -5   28   33 o   16.451   3.6151   3.0121   0.9481   3.6833   1.8586   2.3132   1.9354   18.007   4.9911   14.895   5.2311 3.111955 7.230185 
1 1 1   -5   28   34 o   18.182   2.9979   3.7152   0.7885   4.8138   1.5053   2.5068   1.6558   21.335   3.5277   15.029   4.8483 6.305826 5.995862 
1 1 1   -5   28   35 o   38.024   1.9326   14.818   1.0265   13.041   1.8340   17.077   2.3316   35.537   2.5804   40.511   2.8778 -4.974033 3.865272 
1 1 1   -5   28   36 o   11.220   3.0689   0.7262   0.7599   2.0828   1.5544  -0.5714   1.4868   13.745   4.7003   8.6953   3.9471 5.049667 6.137797 
1 1 1   -5   28   37 o   17.695   3.6294   3.7779   0.9157   3.6587   1.4438   3.9844   2.5037   17.774   4.1358   17.616   5.9653 0.1576786 7.258731 
1 1 1   -5   28   38 o   10.439   3.2940  -0.1156   0.9883  -0.2243   1.8708   0.0061   2.0951   10.047   4.5010   10.831   4.8107 -0.7841101 6.587995 
1 1 1   -5   28   39 o   14.939   3.6817   2.6570   0.9238   2.7433   1.4438   2.5037   2.5651   15.111   4.4693   14.768   5.8520 0.3428478 7.363488 
1 1 1   -5   29    1 o   90.398   1.4529   83.286   1.6116   86.885   2.5068   76.806   4.5128   93.200   1.3448   87.595   2.5759 5.604218 2.905838 
1 1 1   -5   29    2 o   33.870   1.4144   11.439   0.4357   11.403   0.5714   11.554   1.8340   33.767   0.8461   33.972   2.6992 -0.2053223 2.828737 
1 1 1   -5   29    3 o   75.487   1.5153   55.950   1.1787   54.654   1.6159   59.443   4.3561   73.922   1.0930   77.053   2.8267 -3.131264 3.030635 
1 1 1   -5   29    4 o   60.788   0.9147   36.956   1.1121   36.956   1.1121  ?   ?    60.788   0.9147  ?   ?       ?      ? 
1 1 1   -5   29    5 o   47.296   1.4354   22.376   1.3578   22.376   1.3578  ?   ?    47.296   1.4354  ?   ?       ?      ? 
1 1 1   -5   29    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   29    7 o  178.297   2.0558  321.045   4.9433  334.525   8.5217  302.423   11.772  182.830   2.3305  173.763   3.3873 9.067627 4.111611 
1 1 1   -5   29    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   29    9 o   26.652   1.4985   7.1055   0.7987   7.1055   0.7987  ?   ?    26.652   1.4985  ?   ?       ?      ? 
1 1 1   -5   29   10 o   73.883   1.3328   53.898   1.2033   52.316   1.8217   56.976   3.5451   72.320   1.2595   75.447   2.3494 -3.126595 2.665700 
1 1 1   -5   29   11 o  146.548   2.0676  215.012   4.2090  214.263   7.5817  215.946   9.4618  146.286   2.5914  146.810   3.2224 -0.5237885 4.135150 
1 1 1   -5   29   12 o   50.884   1.3295   24.162   0.8355   20.343   1.2349   32.152   2.5835   45.095   1.3693   56.674   2.2793 -11.57912 2.658980 
1 1 1   -5   29   13 o   97.379   1.5516   93.465   1.8583   90.185   2.8232   99.782   5.4374   94.944   1.4868   99.814   2.7238 -4.870369 3.103127 
1 1 1   -5   29   14 o   86.036   1.5934   72.587   1.6306   69.658   2.4115   78.705   5.0350   83.441   1.4450   88.632   2.8404 -5.191223 3.186855 
1 1 1   -5   29   15 f  143.467   2.0388  204.591   3.5208  201.093   5.2900  211.553   10.528  141.741   1.8661  145.192   3.6254 -3.451416 4.077510 
1 1 1   -5   29   16 f   70.832   1.4912   51.481   1.3713   55.855   2.2856   44.919   3.4283   74.709   1.5296   66.954   2.5602 7.755348 2.982373 
1 1 1   -5   29   17 o  102.534   2.4343  105.376   4.9920  105.376   4.9920  ?   ?   102.534   2.4343  ?   ?       ?      ? 
1 1 1   -5   29   18 o   52.831   1.5817   28.571   0.9840   29.740   1.4838   26.269   2.9215   54.510   1.3610   51.153   2.8556 3.357346 3.163379 
1 1 1   -5   29   19 o   87.379   1.3047   76.553   1.6075   85.113   3.2809   68.330   3.1519   92.177   1.7797   82.580   1.9084 9.596748 2.609426 
1 1 1   -5   29   20 o   74.584   1.3179   54.299   1.3249   47.935   2.1780   64.180   3.3823   69.177   1.5743   79.991   2.1142 -10.81382 2.635895 
1 1 1   -5   29   21 o   82.364   1.3214   67.372   1.5101   62.506   2.6604   73.762   3.4929   78.977   1.6843   85.752   2.0366 -6.774712 2.642828 
1 1 1   -5   29   22 o   28.579   1.9312   8.1505   0.7736   6.7246   1.4162   9.8673   1.7050   25.847   2.7396   31.310   2.7227 -5.463646 3.862411 
1 1 1   -5   29   23 o   35.932   1.6198   13.241   0.7952   15.160   1.4653   10.964   1.7388   38.867   1.8851   32.998   2.6347 5.869698 3.239587 
1 1 1   -5   29   24 o   42.565   1.5078   18.108   0.9019   16.601   1.6620   19.897   1.9722   40.648   2.0443   44.482   2.2169 -3.834290 3.015601 
1 1 1   -5   29   25 o   53.949   1.4047   29.302   1.0685   30.778   2.0890   27.756   2.1873   55.356   1.8869   52.542   2.0814 2.813721 2.809383 
1 1 1   -5   29   26 o   41.260   1.4369   17.144   0.8319   17.397   1.5606   16.856   1.7818   41.603   1.8755   40.916   2.1774 0.6876869 2.873761 
1 1 1   -5   29   27 o   34.081   1.7082   11.733   0.8121   11.738   1.4838   11.726   1.7940   34.122   2.1742   34.039   2.6352 0.8246231E-01 3.416401 
1 1 1   -5   29   28 o   53.011   1.4710   28.156   1.0707   26.987   1.8555   29.749   2.5313   51.780   1.7917   54.242   2.3334 -2.461880 2.941918 
1 1 1   -5   29   29 o   23.550   2.2250   5.6914   0.7207   5.7784   1.2780   5.5787   1.6527   23.832   2.6811   23.267   3.5516 0.5648613 4.450001 
1 1 1   -5   29   30 o   20.144   2.5371   4.2705   0.6994   4.2947   1.2995   4.2424   1.5145   20.435   3.1795   19.853   3.9544 0.5810890 5.074142 
1 1 1   -5   29   31 o   23.158   3.1841   5.7857   0.9930   4.7524   1.7633   7.1178   2.2733   20.825   4.3728   25.492   4.6296 -4.666698 6.368262 
1 1 1   -5   29   32 o   34.135   2.0796   12.023   0.9999   12.101   1.9077   11.938   2.1012   34.306   2.7804   33.964   3.0933 0.3419876 4.159250 
1 1 1   -5   29   33 o   22.888   2.6830   5.5111   0.8364   4.3377   1.4592   7.0871   1.9599   19.941   3.7955   25.835   3.7932 -5.894213 5.365993 
1 1 1   -5   29   34 o   33.149   2.2810   11.336   0.9980   10.589   1.6189   12.537   2.6020   32.055   2.5253   34.243   3.7993 -2.187748 4.562018 
1 1 1   -5   29   35 o   41.483   2.1628   18.211   1.2382   19.154   2.2487   17.056   2.7556   42.959   2.6173   40.007   3.4439 2.951740 4.325541 
1 1 1   -5   29   36 o   36.477   2.1721   13.868   1.1002   11.984   1.9231   16.386   2.5713   33.772   2.8471   39.182   3.2811 -5.409935 4.344178 
1 1 1   -5   29   37 o   24.611   2.5654   6.5640   0.8868   5.9290   1.6282   7.3236   1.9476   23.394   3.4798   25.828   3.7704 -2.434135 5.130777 
1 1 1   -5   29   38 o   35.777   2.0898   13.556   1.0483   11.661   1.9046   15.876   2.3316   33.082   2.8787   38.472   3.0303 -5.390499 4.179650 
1 1 1   -5   29   39 o   16.254   3.2211   3.2918   0.7973   3.9352   1.3947   2.4330   1.8616   18.342   3.9168   14.166   5.1147 4.176013 6.442222 
1 1 1   -5   30    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   30    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   30    3 o   39.997   5.2689   0.0000   0.0000  ?   ?    16.060   4.2148  ?   ?    39.997   5.2689      ?      ? 
1 1 1   -5   30    4 o   69.805   1.1838   48.737   1.6527   48.737   1.6527  ?   ?    69.805   1.1838  ?   ?       ?      ? 
1 1 1   -5   30    5 o  130.846   2.5251  171.362   6.6079  171.362   6.6079  ?   ?   130.846   2.5251  ?   ?       ?      ? 
1 1 1   -5   30    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   30    7 o  253.321   2.9324  626.453   9.9943  553.850   16.389  739.921   25.614  235.111   3.4854  271.530   4.7167 -36.41920 5.864716 
1 1 1   -5   30    8 o   97.685   1.3944   96.380   1.8869  104.150   3.4836   87.199   4.1165  102.028   1.7072   93.341   2.2051 8.687210 2.788707 
1 1 1   -5   30    9 f   74.159   1.3141   54.099   1.2614   51.284   1.9999   58.909   3.4161   71.600   1.3966   76.717   2.2264 -5.117142 2.628161 
1 1 1   -5   30   10 o  138.214   1.9617  190.622   3.7556  185.576   6.6662  197.133   8.6016  136.149   2.4481  140.279   3.0659 -4.130020 3.923401 
1 1 1   -5   30   11 o  115.162   1.7191  133.085   2.4354  133.801   3.7478  131.758   6.9550  115.642   1.6204  114.682   3.0323 0.9607010 3.438132 
1 1 1   -5   30   12 o  206.105   2.5908  424.346   6.5488  420.544   10.009  431.542   18.945  204.940   2.4418  207.270   4.5701 -2.330078 5.181557 
1 1 1   -5   30   13 o  117.205   1.7569  136.242   2.5242  133.260   3.8400  141.963   7.3667  115.399   1.6638  119.010   3.0950 -3.610168 3.513840 
1 1 1   -5   30   14 o  136.537   2.0658  181.604   3.2986  172.216   4.8077  202.125   10.509  131.171   1.8326  141.903   3.7030 -10.73250 4.131654 
1 1 1   -5   30   15 f  163.911   2.1322  271.309   4.5416  277.527   7.4066  261.452   11.741  166.462   2.2247  161.360   3.6382 5.102081 4.264466 
1 1 1   -5   30   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   30   17 o   28.688   2.0986   8.3986   0.7350   8.7091   1.1366   7.8305   2.0797   29.485   1.9275   27.890   3.7284 1.594700 4.197199 
1 1 1   -5   30   18 o   80.536   1.7206   63.485   1.6028   60.758   2.3255   69.535   5.1579   77.901   1.4926   83.172   3.1007 -5.271278 3.441289 
1 1 1   -5   30   19 o   84.943   1.6588   71.480   1.7345   69.341   2.6419   75.568   5.0504   83.202   1.5877   86.685   2.9130 -3.483833 3.317603 
1 1 1   -5   30   20 o   74.699   1.2667   56.304   1.3204   60.540   2.4852   51.502   2.8170   77.734   1.5985   71.663   1.9655 6.071106 2.533449 
1 1 1   -5   30   21 o   63.244   1.3197   40.083   1.1763   39.420   2.2333   40.821   2.4852   62.700   1.7810   63.788   1.9481 -1.087383 2.639471 
1 1 1   -5   30   22 o   34.012   1.6500   11.575   0.7445   11.369   1.2288   11.892   1.8893   33.665   1.8251   34.359   2.7493 -0.6947403 3.299918 
1 1 1   -5   30   23 o   31.463   1.7367   9.9615   0.7722   9.4341   1.5114   10.512   1.5790   30.611   2.4688   32.315   2.4432 -1.704271 3.473315 
1 1 1   -5   30   24 o   46.715   1.3711   21.285   0.8795   17.283   1.4838   27.110   2.1596   41.495   1.7879   51.936   2.0791 -10.44075 2.742144 
1 1 1   -5   30   25 o   34.005   1.8232   11.611   0.8509   11.250   1.4776   12.101   2.0060   33.426   2.2103   34.583   2.9003 -1.156567 3.646497 
1 1 1   -5   30   26 o   31.944   1.9969   10.515   0.8427   11.262   1.4285   9.4402   2.0552   33.437   2.1360   30.450   3.3747 2.987658 3.993897 
1 1 1   -5   30   27 o   39.877   1.5451   15.924   0.8510   15.096   1.4899   17.028   1.9845   38.717   1.9241   41.037   2.4180 -2.319946 3.090127 
1 1 1   -5   30   28 o   51.051   1.5262   26.049   1.0642   24.468   1.8155   28.287   2.5713   49.274   1.8423   52.828   2.4336 -3.553669 3.052308 
1 1 1   -5   30   29 o   42.381   1.8207   18.696   1.0426   21.151   1.8739   15.618   2.3501   45.726   2.0491   39.035   3.0102 6.690792 3.641418 
1 1 1   -5   30   30 o   17.564   3.3683   2.4779   1.0239  -0.7004   1.6896   7.3667   2.5989   9.4033   4.2421   25.725   5.2332 -16.32162 6.736587 
1 1 1   -5   30   31 o   19.490   2.9293   4.1637   0.7840   3.5604   1.5514   4.7800   1.5852   17.955   4.3579   21.025   3.9156 -3.070105 5.858619 
1 1 1   -5   30   32 o   15.017   3.8221   2.2913   1.0229   2.2579   1.8094   2.3347   2.3531   14.661   5.0667   15.374   5.7238 -0.7122841 7.644134 
1 1 1   -5   30   33 o   31.600   2.3250   10.223   0.9620   9.3204   1.5360   11.735   2.5743   30.080   2.5532   33.121   3.8863 -3.040712 4.649966 
1 1 1   -5   30   34 o   13.853   3.6662   1.8479   0.9781   2.2456   1.8924   1.4223   2.0244   14.552   5.1664   13.155   5.2032 1.397338 7.332455 
1 1 1   -5   30   35 o   13.402   3.8412   1.4363   1.1099   0.8847   1.9599   2.1565   2.5590   11.989   4.9759   14.816   5.8532 -2.826834 7.682409 
1 1 1   -5   30   36 o   19.323   3.7176   4.5427   1.0081   4.1902   1.6835   5.0688   2.5129   18.840   4.5191   19.805   5.9043 -0.9648628 7.435262 
1 1 1   -5   30   37 o   9.9300   3.0697  -0.5452   0.9074   1.0998   1.6589  -2.5313   2.0029   11.609   4.6675   8.2510   3.9882 3.357942 6.139313 
1 1 1   -5   30   38 o   14.404   3.6674   2.4025   0.9859   3.0351   1.7787   1.6159   2.2118   15.674   5.0219   13.134   5.3461 2.540042 7.334829 
1 1 1   -5   31    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   31    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   31    3 o  138.337   2.2418  191.524   6.2024  191.524   6.2024  ?   ?   138.337   2.2418  ?   ?       ?      ? 
1 1 1   -5   31    4 o  192.149   2.0192  369.460   7.7599  369.460   7.7599  ?   ?   192.149   2.0192  ?   ?       ?      ? 
1 1 1   -5   31    5 o   21.006   1.5502   4.4145   0.6513   4.4145   0.6513  ?   ?    21.006   1.5502  ?   ?       ?      ? 
1 1 1   -5   31    6 o  188.050   2.3435  340.071   5.8920  283.401   9.4771  433.204   15.575  168.226   2.8168  207.874   3.7463 -39.64868 4.687083 
1 1 1   -5   31    7 o  131.012   2.7423   0.0000   0.0000  ?   ?   171.881   7.1854  ?   ?   131.012   2.7423      ?      ? 
1 1 1   -5   31    8 o  214.882   2.6297  448.874   7.6765  379.527   12.706  554.723   19.394  194.617   3.2643  235.146   4.1237 -40.52821 5.259350 
1 1 1   -5   31    9 o   16.463   2.3318   3.0211   0.4667   3.6434   0.7311   1.9231   1.2902   19.081   1.9159   13.846   4.2518 5.235179 4.663540 
1 1 1   -5   31   10 o   81.365   1.3662   62.974   1.3495   56.297   1.9907   77.027   4.1902   75.018   1.3268   87.713   2.3886 -12.69521 2.732344 
1 1 1   -5   31   11 o  122.497   1.8251  147.940   2.7397  142.753   4.1503  158.014   8.0609  119.438   1.7374  125.555   3.2101 -6.117645 3.650123 
1 1 1   -5   31   12 o  149.767   2.0644  222.677   3.7573  218.130   5.6801  231.561   11.099  147.622   1.9239  151.911   3.6532 -4.289215 4.128780 
1 1 1   -5   31   13 o   45.557   1.5451   20.298   0.8588   19.258   1.2902   22.367   2.5682   43.871   1.4705   47.244   2.7180 -3.373375 3.090287 
1 1 1   -5   31   14 o  151.482   2.2467  231.165   4.0893  233.137   6.1870  227.322   12.061  152.586   2.0274  150.378   4.0101 2.208313 4.493485 
1 1 1   -5   31   15 o  148.556   3.0119  221.510   8.9487  221.510   8.9487  ?   ?   148.556   3.0119  ?   ?       ?      ? 
1 1 1   -5   31   16 o   12.027   2.6521   1.2220   0.5697   2.1565   0.8755  -0.5192   1.6312   14.371   3.1331   9.6831   4.2799 4.687385 5.304133 
1 1 1   -5   31   17 o   89.528   1.5744   80.728   1.7705   81.675   2.7802   79.067   4.8753   90.316   1.5391   88.739   2.7470 1.577812 3.148774 
1 1 1   -5   31   18 o   29.090   1.9393   8.3478   0.6575   8.0671   0.9615   8.9549   2.0797   28.376   1.6943   29.805   3.4889 -1.429420 3.878540 
1 1 1   -5   31   19 o   32.337   2.0694   11.576   0.7740   13.978   1.2349   7.5448   2.0736   37.349   1.6532   27.325   3.7943 10.02449 4.138851 
1 1 1   -5   31   20 o   33.652   2.1991   10.776   0.8385   9.7751   1.1858   13.194   2.8631   31.218   1.8992   36.086   3.9670 -4.868202 4.398234 
1 1 1   -5   31   21 o   48.864   1.3761   23.270   0.9065   20.238   1.4868   28.004   2.3224   44.929   1.6547   52.799   2.1993 -7.869846 2.752249 
1 1 1   -5   31   22 o   78.249   1.3554   61.066   1.4906   71.061   3.2471   52.583   2.7556   84.127   1.9299   72.371   1.9038 11.75575 2.710865 
1 1 1   -5   31   23 o   33.275   1.9204   11.192   0.8791   11.360   1.5575   10.973   2.0183   33.601   2.3176   32.949   3.0628 0.6527557 3.840843 
1 1 1   -5   31   24 o   67.396   1.4874   45.946   1.3652   47.355   2.3839   44.059   3.1949   68.676   1.7356   66.117   2.4161 2.558586 2.974856 
1 1 1   -5   31   25 o   34.668   2.0055   12.400   0.9323   13.572   1.6282   10.829   2.1811   36.704   2.2180   32.632   3.3419 4.071457 4.010981 
1 1 1   -5   31   26 o   23.932   2.3666   5.6800   0.7542   3.8216   1.2595   8.4541   1.8801   19.067   3.4275   28.797   3.2644 -9.729521 4.733298 
1 1 1   -5   31   27 o   20.328   2.7424   4.6171   0.7242   5.8184   1.2657   3.0106   1.6927   23.941   2.6433   16.716   4.8059 7.225151 5.484895 
1 1 1   -5   31   28 o   64.486   1.5661   42.151   1.4144   42.747   2.6327   41.460   3.0566   65.044   2.0238   63.928   2.3907 1.116589 3.132276 
1 1 1   -5   31   29 o   23.447   2.7640   6.1073   0.8360   7.7291   1.5299   4.1533   1.8432   27.501   2.7815   19.392   4.7773 8.108240 5.528026 
1 1 1   -5   31   30 o   18.778   3.0006   3.8446   0.7731   3.5297   1.4254   4.2179   1.6896   17.984   4.0591   19.573   4.4203 -1.589800 6.001275 
1 1 1   -5   31   31 o   11.913   3.0809  -0.3732   0.9200   3.0966   1.8248  -3.9014   1.8555   16.660   5.0445   7.1658   3.5385 9.494191 6.161842 
1 1 1   -5   31   32 o   27.760   2.3156   8.1362   0.8792   8.6415   1.5729   7.4957   1.9937   28.938   2.7176   26.582   3.7501 2.355917 4.631261 
1 1 1   -5   31   33 o   17.903   2.8695   3.5643   0.9244   6.6509   1.5698  -0.8571   2.2487   25.212   3.1132   10.594   4.8211 14.61718 5.738914 
1 1 1   -5   31   34 o   14.897   3.9201   2.2928   1.0786   1.6957   1.8678   3.1089   2.5528   13.303   5.0633   16.491   5.9860 -3.188172 7.840244 
1 1 1   -5   31   35 o   16.291   3.7461   3.1580   0.9891   2.8447   1.9231   3.4898   2.0367   15.587   5.2280   16.996   5.3666 -1.408994 7.492159 
1 1 1   -5   31   36 o   12.354   2.9063   0.4703   0.8070   3.8093   1.7234  -2.4699   1.5176   17.836   4.7465   6.8726   3.3551 10.96338 5.812567 
1 1 1   -5   31   37 o   13.586   3.7511   1.9318   1.0141   1.8063   1.7265   2.1105   2.4576   12.989   4.8894   14.183   5.6900 -1.194578 7.502132 
1 1 1   -5   31   38 o   17.367   3.9487   3.6780   1.0062   2.3685   1.5452   6.1225   2.8846   14.018   4.6864   20.716   6.3566 -6.698655 7.897343 
1 1 1   -5   32    1 o   36.579   1.9073   14.195   0.5955   14.862   0.7772   12.008   2.5467   38.548   1.0081   34.611   3.6791 3.937611 3.814683 
1 1 1   -5   32    2 o   76.713   1.6393   57.607   1.3165   55.972   1.8155   61.919   4.7892   74.804   1.2135   78.622   3.0457 -3.817711 3.278601 
1 1 1   -5   32    3 o  179.508   2.2111  322.523   7.9380  322.523   7.9380  ?   ?   179.508   2.2111  ?   ?       ?      ? 
1 1 1   -5   32    4 f   46.113   0.9726   21.267   0.8970   21.267   0.8970  ?   ?    46.113   0.9726  ?   ?       ?      ? 
1 1 1   -5   32    5 o   93.553   1.1887   87.546   2.2241   87.546   2.2241  ?   ?    93.553   1.1887  ?   ?       ?      ? 
1 1 1   -5   32    6 o  163.456   2.0447  267.731   4.5433  268.351   7.8274  266.874   10.829  163.724   2.3904  163.189   3.3179 0.5348969 4.089314 
1 1 1   -5   32    7 f  183.292   2.5518  332.855   6.5248  295.305   11.603  381.103   14.908  171.649   3.3798  194.935   3.8239 -23.28561 5.103518 
1 1 1   -5   32    8 f  111.553   1.5704  124.084   2.3760  121.688   4.0489  127.488   5.7508  110.273   1.8358  112.834   2.5483 -2.560402 3.140761 
1 1 1   -5   32    9 o   37.209   1.4224   15.091   0.6573   19.768   1.1612   8.9917   1.5145   44.453   1.3061   29.965   2.5271 14.48843 2.844715 
1 1 1   -5   32   10 o   33.969   1.4610   11.254   0.6176   10.555   0.9400   12.592   1.8002   32.481   1.4471   35.457   2.5386 -2.976379 2.922032 
1 1 1   -5   32   11 o   72.278   1.5645   51.735   1.5643   47.739   2.7310   57.093   3.6618   69.056   1.9774   75.499   2.4251 -6.442879 3.129053 
1 1 1   -5   32   12 o  109.902   1.7022  118.939   2.3229  114.088   3.5512  128.111   6.7154  106.768   1.6631  113.036   2.9705 -6.268913 3.404318 
1 1 1   -5   32   13 o   44.051   1.5307   19.421   1.3486   19.421   1.3486  ?   ?    44.051   1.5307  ?   ?       ?      ? 
1 1 1   -5   32   14 o   41.473   1.3892   16.050   0.7583   11.836   1.1796   23.633   2.1228   34.382   1.7155   48.563   2.1855 -14.18130 2.778399 
1 1 1   -5   32   15 o   67.041   1.5281   45.319   1.2739   45.991   1.9845   44.114   3.5574   67.781   1.4639   66.300   2.6828 1.480270 3.056193 
1 1 1   -5   32   16 o   14.695   2.7694   2.2319   0.5886   3.0812   0.8264   0.1290   2.0459   17.527   2.3575   11.862   5.0120 5.664118 5.538715 
1 1 1   -5   32   17 o   46.961   1.5376   22.409   0.8895   23.098   1.3824   21.166   2.4945   48.028   1.4392   45.894   2.7176 2.133865 3.075197 
1 1 1   -5   32   18 o   29.755   2.0364   9.2596   0.6650   9.8150   0.9677   8.0394   2.1258   31.302   1.5457   28.208   3.7681 3.093254 4.072775 
1 1 1   -5   32   19 o   78.002   1.6999   62.921   1.6256   67.289   2.5528   55.262   4.4759   81.947   1.5576   74.057   3.0219 7.889725 3.399720 
1 1 1   -5   32   20 o   41.439   1.8447   17.123   0.9576   16.724   1.4838   17.848   2.7003   40.832   1.8169   42.046   3.2111 -1.213840 3.689489 
1 1 1   -5   32   21 o   23.851   3.0643   6.4166   0.7892   7.2561   1.1612   4.6356   2.4637   26.870   2.1608   20.832   5.7349 6.037840 6.128503 
1 1 1   -5   32   22 o   39.579   1.3993   15.474   0.7712   12.945   1.3578   18.798   1.7848   35.906   1.8908   43.251   2.0633 -7.344604 2.798647 
1 1 1   -5   32   23 f   43.813   1.5245   19.463   0.9167   20.456   1.6374   18.199   2.0828   45.132   1.8140   42.494   2.4507 2.638153 3.049000 
1 1 1   -5   32   24 o   55.482   1.4014   30.926   1.0982   29.709   2.1166   32.238   2.2825   54.355   1.9470   56.609   2.0160 -2.254295 2.802700 
1 1 1   -5   32   25 o   15.910   3.0810   2.5502   0.7896   0.8387   1.5145   4.4145   1.6497   11.471   4.5120   20.349   4.1967 -8.878550 6.162029 
1 1 1   -5   32   26 o   16.483   3.1779   2.7303   0.8270   0.9892   1.5022   4.8630   1.8401   11.712   4.5183   21.255   4.4700 -9.542282 6.355803 
1 1 1   -5   32   27 o   13.505   3.1749   1.7694   0.7038   1.1889   1.2380   2.5344   1.6312   11.553   4.1710   15.457   4.7877 -3.903761 6.349780 
1 1 1   -5   32   28 o   48.483   1.5835   23.861   1.0806   27.282   2.2211   20.619   2.1043   51.900   2.1397   45.065   2.3348 6.835163 3.166946 
1 1 1   -5   32   29 o   18.456   2.9844   3.2647   0.8204   0.9708   1.3240   7.0011   2.1565   11.142   4.2565   25.770   4.1842 -14.62850 5.968710 
1 1 1   -5   32   30 o   22.533   3.0886   5.5215   0.8776   5.5757   1.4039   5.4313   2.3409   23.246   3.0197   21.821   5.3887 1.424530 6.177143 
1 1 1   -5   32   31 o   22.150   2.8777   5.3806   0.8709   6.6202   1.7418   4.1411   1.7418   25.117   3.4674   19.184   4.5937 5.933523 5.755457 
1 1 1   -5   32   32 o   40.604   2.1566   17.086   1.1837   16.490   2.0029   17.947   2.8938   40.024   2.5022   41.185   3.5132 -1.161606 4.313170 
1 1 1   -5   32   33 f   20.338   3.1427   4.5997   0.8569   4.0335   1.4746   5.3852   2.0459   19.042   3.9990   21.635   4.8491 -2.592682 6.285377 
1 1 1   -5   32   34 o   12.847   3.6023   1.1914   1.0077   0.0246   1.8893   2.5252   2.1596   10.594   4.6497   15.099   5.5032 -4.504954 7.204544 
1 1 1   -5   32   35 o   14.231   3.6498   2.1798   0.9897   3.0966   1.8831   1.1643   2.0859   15.992   5.1715   12.469   5.1516 3.523616 7.299601 
1 1 1   -5   32   36 o   21.222   3.0581   5.4685   0.8765   7.0410   1.5698   3.4806   1.9845   25.679   3.0566   16.765   5.2977 8.913620 6.116236 
1 1 1   -5   32   37 o   15.102   3.6695   2.6746   0.9368   1.6988   1.6251   4.0028   2.2118   12.643   4.7467   17.561   5.5974 -4.917553 7.339090 
1 1 1   -5   33    1 o   35.862   2.0507   14.754   0.6607   16.681   0.9062   9.5693   2.4392   40.837   1.1096   30.887   3.9485 9.950449 4.101479 
1 1 1   -5   33    2 o  213.264   2.9700  473.434   8.2029  536.819   13.913  382.381   19.986  231.487   3.0052  195.040   5.1237 36.44684 5.939938 
1 1 1   -5   33    3 f  105.261   1.3294  110.838   2.7986  110.838   2.7986  ?   ?   105.261   1.3294  ?   ?       ?      ? 
1 1 1   -5   33    4 o  175.363   1.9883  307.768   6.9734  307.768   6.9734  ?   ?   175.363   1.9883  ?   ?       ?      ? 
1 1 1   -5   33    5 o   74.218   1.0369   55.096   1.5391   55.096   1.5391  ?   ?    74.218   1.0369  ?   ?       ?      ? 
1 1 1   -5   33    6 o  180.166   2.3721  308.336   5.6624  245.938   8.9426  416.047   15.437  156.683   2.8537  203.649   3.7900 -46.96613 4.744272 
1 1 1   -5   33    7 o   45.661   1.2051   21.221   0.6965   22.232   1.1151   19.538   1.8555   47.143   1.1827   44.179   2.1000 2.964310 2.410124 
1 1 1   -5   33    8 f  117.146   1.9533  134.171   3.1623  108.982   5.4282  169.325   7.5755  104.305   2.6021  129.986   2.9140 -25.68045 3.906677 
1 1 1   -5   33    9 o  145.479   2.1815  209.403   4.4044  188.046   7.7169  237.800   10.260  136.982   2.8167  153.975   3.3319 -16.99321 4.362944 
1 1 1   -5   33   10 o  105.627   1.7273  108.423   2.3915   97.484   3.7970  127.036   6.4604   98.680   1.9239  112.574   2.8694 -13.89410 3.454676 
1 1 1   -5   33   11 o  106.769   1.8257  101.666   2.2016   82.932   3.0443  150.611   7.9534   91.025   1.6723  122.512   3.2460 -31.48705 3.651402 
1 1 1   -5   33   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   33   13 o   90.245   1.6295   78.441   1.8035   71.531   2.6941   92.433   5.4559   84.527   1.5937   95.964   2.8427 -11.43692 3.258917 
1 1 1   -5   33   14 o   45.999   1.6038   22.158   0.9033   24.548   1.4377   18.119   2.4299   49.520   1.4516   42.478   2.8603 7.042088 3.207554 
1 1 1   -5   33   15 o   35.396   1.7063   12.593   0.7618   12.654   1.1981   12.488   2.0920   35.543   1.6854   35.250   2.9675 0.2935562 3.412677 
1 1 1   -5   33   16 o  133.488   1.9915  181.931   3.5050  192.829   5.8952  165.949   8.6446  138.649   2.1259  128.326   3.3682 10.32379 3.983030 
1 1 1   -5   33   17 o   45.954   1.6784   21.255   0.9065   21.350   1.3486   21.059   2.7648   46.170   1.4605   45.737   3.0225 0.4336014 3.356861 
1 1 1   -5   33   18 o   68.024   1.6428   47.341   1.3777   49.447   2.1535   43.601   3.8246   70.250   1.5327   65.799   2.9063 4.450394 3.285699 
1 1 1   -5   33   19 o   24.441   2.4685   5.9761   0.6278   5.7569   0.8786   6.5249   2.1995   23.956   1.8337   24.926   4.5838 -0.9692917 4.936968 
1 1 1   -5   33   20 o   62.435   1.7911   39.624   1.3324   40.400   2.0122   38.102   3.9444   63.477   1.5850   61.393   3.2124 2.083332 3.582149 
1 1 1   -5   33   21 o   27.992   2.2249   6.8535   0.7185   5.1149   0.9953   11.366   2.5835   22.553   2.2066   33.430   3.8641 -10.87671 4.449757 
1 1 1   -5   33   22 o   26.298   3.3794   8.3408   0.8633   9.7044   1.2104   4.9490   3.0106   31.078   1.9473   21.519   6.4722 9.559225 6.758841 
1 1 1   -5   33   23 o   22.641   2.3336   5.1912   0.7435   4.9428   1.3885   5.4774   1.6005   22.076   3.1449   23.206   3.4485 -1.130095 4.667182 
1 1 1   -5   33   24 o   20.006   2.8945   4.3509   0.7737   5.1732   1.3517   3.2502   1.8094   22.578   2.9934   17.433   4.9550 5.144323 5.788969 
1 1 1   -5   33   25 o   43.470   1.5529   18.772   0.9361   16.478   1.6312   21.860   2.1965   40.434   2.0171   46.505   2.3616 -6.070267 3.105771 
1 1 1   -5   33   26 o   52.969   1.6315   28.383   1.1976   28.253   2.1443   28.548   2.7126   52.905   2.0265   53.033   2.5574 -0.1286316 3.263018 
1 1 1   -5   33   27 f   32.770   2.3549   11.536   1.0064   13.732   1.7725   8.6507   2.3286   36.766   2.4106   28.775   4.0461 7.990326 4.709798 
1 1 1   -5   33   28 o   37.867   2.0942   14.735   1.0968   14.942   1.9692   14.475   2.4760   38.285   2.5717   37.449   3.3059 0.8353577 4.188377 
1 1 1   -5   33   29 o   21.588   2.8440   5.4183   0.8169   8.0056   1.5360   2.4791   1.7449   27.943   2.7485   15.232   4.9800 12.71055 5.688069 
1 1 1   -5   33   30 o   14.643   3.4909   1.9896   0.9558   0.2673   1.9476   3.6495   1.8770   11.334   4.8430   17.951   5.0289 -6.617604 6.981747 
1 1 1   -5   33   31 o   11.097   3.4521  -0.2075   1.0325  -0.8694   1.8340   0.6451   2.3624   9.5157   4.3366   12.677   5.3724 -3.161754 6.904215 
1 1 1   -5   33   32 o   13.722   2.9273   1.6871   0.7359   3.8492   1.5698  -0.2212   1.3855   18.490   4.3188   8.9540   3.9527 9.536357 5.854519 
1 1 1   -5   33   33 o   14.406   3.7425   2.0541   1.0173   2.6788   1.6159   0.9923   2.7464   15.275   4.7720   13.537   5.7666 1.737671 7.485014 
1 1 1   -5   33   34 o   14.950   3.6941   2.5422   0.9644   2.8938   1.9907   2.2118   1.8708   15.693   5.3191   14.207   5.1276 1.485492 7.388187 
1 1 1   -5   33   35 o   24.349   2.6399   6.5000   0.9044   6.5219   1.7172   6.4758   1.9108   24.521   3.5016   24.177   3.9516 0.3435173 5.279773 
1 1 1   -5   33   36 o   16.891   3.7728   3.4887   0.9447   3.1334   1.4715   4.1257   2.6388   16.193   4.4208   17.590   6.1149 -1.397013 7.545561 
1 1 1   -5   33   37 o   13.586   3.6135   2.0293   0.9246   2.2825   1.4408   1.5759   2.5805   13.817   4.5252   13.355   5.6349 0.4623003 7.227013 
1 1 1   -5   34    1 o   74.985   1.5978   59.771   1.3540   66.057   2.0367   47.303   4.0397   81.261   1.2532   68.709   2.9397 12.55235 3.195698 
1 1 1   -5   34    2 o   84.805   1.6465   75.462   1.5872   81.669   2.3747   62.951   4.7862   90.353   1.3141   79.258   3.0194 11.09493 3.292939 
1 1 1   -5   34    3 o   95.928   1.5051   92.071   2.8877   92.071   2.8877  ?   ?    95.928   1.5051  ?   ?       ?      ? 
1 1 1   -5   34    4 o   59.330   0.9113   35.208   1.0813   35.208   1.0813  ?   ?    59.330   0.9113  ?   ?       ?      ? 
1 1 1   -5   34    5 o   38.956   0.8793   15.179   0.6851   15.179   0.6851  ?   ?    38.956   0.8793  ?   ?       ?      ? 
1 1 1   -5   34    6 o   92.885   1.4337   86.323   2.6634   86.323   2.6634  ?   ?    92.885   1.4337  ?   ?       ?      ? 
1 1 1   -5   34    7 f   89.270   1.5984   76.937   1.9221   64.432   3.1304   96.829   4.9797   80.227   1.9510   98.313   2.5326 -18.08656 3.196897 
1 1 1   -5   34    8 o   67.056   1.4046   44.095   1.2901   38.925   2.1842   51.554   3.1519   62.362   1.7512   71.750   2.1964 -9.388008 2.809121 
1 1 1   -5   34    9 o   33.182   2.0437   9.9364   0.7910   8.0794   1.1151   14.469   2.7218   28.406   1.9628   37.958   3.5852 -9.552092 4.087371 
1 1 1   -5   34   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   34   11 o   13.345   2.4786   1.3251   0.4307   0.2918   0.5990   3.9690   1.5329   7.2006   2.8360   19.490   4.0658 -12.28895 4.957168 
1 1 1   -5   34   12 o   66.956   1.5365   43.879   1.2954   41.217   1.9937   48.817   3.6987   64.163   1.5537   69.749   2.6514 -5.586845 3.073077 
1 1 1   -5   34   13 o   25.920   1.9927   6.8067   0.6266   6.9396   0.9585   6.5556   1.8094   26.320   1.8208   25.519   3.5452 0.8009377 3.985429 
1 1 1   -5   34   14 o   53.908   1.6539   30.753   1.1276   36.081   1.8985   22.960   2.7771   60.022   1.5815   47.794   2.9052 12.22714 3.307806 
1 1 1   -5   34   15 f   59.277   1.5335   36.000   1.1591   38.262   1.8801   32.363   3.0228   61.806   1.5209   56.748   2.6634 5.057915 3.067067 
1 1 1   -5   34   16 o   27.352   2.3352   7.3179   0.7066   6.9857   0.9984   8.1224   2.4177   26.395   1.8912   28.308   4.2703 -1.912680 4.670336 
1 1 1   -5   34   17 o   39.820   1.7113   15.654   0.8495   14.973   1.3025   16.930   2.4422   38.648   1.6851   40.992   2.9789 -2.343563 3.422508 
1 1 1   -5   34   18 o   25.396   2.9775   7.0745   0.7847   7.6646   1.1305   5.7354   2.5651   27.631   2.0457   23.161   5.5927 4.470045 5.955055 
1 1 1   -5   34   19 o   65.925   1.6768   41.752   1.2407   38.750   1.7541   49.008   4.2394   62.184   1.4104   69.666   3.0426 -7.481613 3.353631 
1 1 1   -5   34   20 o   23.681   2.6176   5.2333   0.8009   3.8216   1.2165   7.9534   2.3439   19.440   3.1288   27.922   4.1972 -8.481821 5.235111 
1 1 1   -5   34   21 o   28.163   2.9463   8.9287   0.7959   9.8120   1.1213   6.7676   2.7433   31.262   1.7934   25.064   5.6131 6.197784 5.892630 
1 1 1   -5   34   22 o   9.4712   3.0864  -0.4975   0.6141  -0.7035   0.8141   0.1352   2.5006   6.0539   2.8085   12.889   5.4968 -6.834598 6.172778 
1 1 1   -5   34   23 o   20.654   3.4705   4.6497   0.9082   5.1640   1.3548   3.6035   2.7556   22.562   3.0022   18.745   6.2582 3.817360 6.941060 
1 1 1   -5   34   24 o   37.485   2.5243   14.299   1.0745   14.150   1.5606   14.629   3.4499   37.463   2.0828   37.507   4.5990 -0.4355621E-01 5.048665 
1 1 1   -5   34   25 o   26.617   2.4662   7.1119   0.8996   6.1471   1.5206   8.5094   2.2026   24.532   3.0994   28.703   3.8369 -4.171362 4.932347 
1 1 1   -5   34   26 o   25.216   2.3377   6.5486   0.8316   6.9212   1.6404   6.1655   1.6865   25.975   3.1577   24.457   3.4479 1.518122 4.675383 
1 1 1   -5   34   27 o   28.835   2.2793   8.6808   0.9093   10.273   1.7664   6.9919   1.8739   31.703   2.7858   25.966   3.6084 5.737417 4.558689 
1 1 1   -5   34   28 o   23.741   3.0967   6.4819   0.9667   8.9149   1.7971   3.6495   2.0920   29.418   3.0545   18.064   5.3877 11.35380 6.193302 
1 1 1   -5   34   29 o   22.367   3.1090   6.0288   0.9185   8.3866   1.5882   2.7955   2.1780   28.562   2.7803   16.172   5.5618 12.39005 6.218005 
1 1 1   -5   34   30 o   13.723   3.6883   1.7019   0.9755   1.4039   1.7510   2.0767   2.2026   12.760   4.8892   14.685   5.5237 -1.924403 7.376644 
1 1 1   -5   34   31 o   23.042   3.0169   5.9857   0.9393   7.3851   1.8063   4.4698   1.9569   26.443   3.4156   19.640   4.9741 6.802341 6.033841 
1 1 1   -5   34   32 f   28.409   2.9462   8.8242   1.0741   8.6446   1.7756   9.0993   2.7187   28.704   3.0930   28.115   5.0154 0.5884304 5.892422 
1 1 1   -5   34   33 o   12.525   3.3210   1.5205   0.7935   1.7910   1.6896   1.2810   1.4961   13.203   4.8622   11.846   4.5249 1.356743 6.642006 
1 1 1   -5   34   34 o   39.514   2.6351   17.508   1.3583   19.182   2.3163   15.136   3.2840   42.687   2.7131   36.341   4.5182 6.345806 5.270203 
1 1 1   -5   34   35 o   15.365   3.4953   2.7407   0.8113   2.2641   1.2995   3.5328   2.1596   13.960   4.2629   16.771   5.5403 -2.811076 6.990504 
1 1 1   -5   34   36 o   11.603   3.3012   1.1148   0.8284   1.3763   1.4316   0.7557   1.9661   11.718   4.4407   11.488   4.8860 0.2297106 6.602497 
1 1 1   -5   35    1 o  135.663   2.1015  190.588   3.2887  201.895   4.9244  167.854   9.9010  142.030   1.7336  129.295   3.8289 12.73546 4.203036 
1 1 1   -5   35    2 f  152.033   2.3273  242.319   4.0328  261.323   6.0365  204.070   12.150  161.576   1.8680  142.490   4.2634 19.08580 4.654655 
1 1 1   -5   35    3 o   37.920   0.9803   14.383   0.7434   14.383   0.7434  ?   ?    37.920   0.9803  ?   ?       ?      ? 
1 1 1   -5   35    4 o  128.035   1.9015  164.103   4.8691  164.103   4.8691  ?   ?   128.035   1.9015  ?   ?       ?      ? 
1 1 1   -5   35    5 o  131.248   1.5261  172.382   4.0059  172.382   4.0059  ?   ?   131.248   1.5261  ?   ?       ?      ? 
1 1 1   -5   35    6 o  178.354   1.8886  318.465   6.7369  318.465   6.7369  ?   ?   178.354   1.8886  ?   ?       ?      ? 
1 1 1   -5   35    7 o   29.433   2.0248   8.6753   1.1919   8.6753   1.1919  ?   ?    29.433   2.0248  ?   ?       ?      ? 
1 1 1   -5   35    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   35    9 o   41.202   1.3739   17.045   0.7174   17.157   1.1336   16.853   1.9538   41.404   1.3689   41.001   2.3826 0.4031639 2.747878 
1 1 1   -5   35   10 o   20.175   2.3369   4.8615   0.4997   6.0856   0.7649   2.5559   1.4408   24.655   1.5513   15.696   4.4088 8.958581 4.673776 
1 1 1   -5   35   11 o   51.925   1.3742   26.185   0.8731   24.398   1.3087   29.768   2.6235   49.372   1.3253   54.478   2.4078 -5.106373 2.748484 
1 1 1   -5   35   12 o   24.817   1.7687   6.0263   0.5406   5.6801   0.8172   6.7031   1.5974   23.813   1.7158   25.820   3.0934 -2.007214 3.537341 
1 1 1   -5   35   13 o   59.529   1.4740   36.377   1.0769   38.400   1.6835   32.784   2.9891   61.930   1.3592   57.129   2.6161 4.801117 2.948066 
1 1 1   -5   35   14 o   34.723   1.6918   10.429   0.6833   7.6278   0.9492   17.627   2.4392   27.589   1.7203   41.858   2.9136 -14.26850 3.383608 
1 1 1   -5   35   15 o   31.369   2.0891   10.448   0.7541   11.498   1.1459   8.4265   2.2057   33.872   1.6914   28.866   3.8205 5.005711 4.178209 
1 1 1   -5   35   16 o  110.100   1.9092  122.939   2.5202  124.941   3.8185  119.052   7.4127  111.636   1.7102  108.564   3.4140 3.071747 3.818416 
1 1 1   -5   35   17 o   51.722   1.5657   27.299   0.9458   28.103   1.4131   25.673   2.8600   52.967   1.3340   50.477   2.8330 2.490490 3.131356 
1 1 1   -5   35   18 o   55.603   1.6581   30.933   1.0855   30.619   1.6097   31.583   3.3331   55.272   1.4562   55.935   2.9795 -0.6630554 3.316291 
1 1 1   -5   35   19 o   16.781   3.1815   2.8534   0.6664   3.0351   0.9277   2.3900   2.3654   17.351   2.6735   16.210   5.7741 1.140541 6.362969 
1 1 1   -5   35   20 o   68.956   1.8215   48.228   1.4786   48.793   2.2088   47.085   4.4728   69.744   1.5835   68.167   3.2808 1.576553 3.642919 
1 1 1   -5   35   21 o   10.277   3.2191  -0.3340   0.7029  -0.8356   0.9830   0.9247   2.4668   6.6642   3.0896   13.889   5.6484 -7.224838 6.438181 
1 1 1   -5   35   22 o   17.384   3.6836   3.0787   0.8925   3.1580   1.3179   2.9123   2.7648   17.234   3.9121   17.534   6.2428 -0.3001957 7.367298 
1 1 1   -5   35   23 o   15.395   3.6214   2.2217   0.9320   2.9706   1.4131   0.7711   2.7371   16.643   4.2340   14.146   5.8764 2.497435 7.242802 
1 1 1   -5   35   24 f   20.622   3.3590   5.1382   0.8973   6.6970   1.2902   1.5790   2.9460   25.704   2.5098   15.540   6.2317 10.16382 6.718084 
1 1 1   -5   35   25 o   12.709   3.8100   0.6104   0.9623   0.7311   1.3455   0.3072   3.3792   10.735   4.2433   14.682   6.3291 -3.946192 7.619948 
1 1 1   -5   35   26 o   45.502   1.7575   20.927   1.0736   20.324   1.7971   21.820   2.6665   44.830   2.0044   46.174   2.8875 -1.343914 3.514964 
1 1 1   -5   35   27 o   28.386   2.7541   8.7598   0.9207   9.3419   1.4469   7.7414   2.5313   30.296   2.3880   26.476   4.9637 3.819332 5.508200 
1 1 1   -5   35   28 o   13.889   3.4021   1.8891   0.7911   1.3609   1.3394   2.6511   1.9323   12.057   4.3399   15.722   5.2406 -3.665752 6.804245 
1 1 1   -5   35   29 o   38.661   1.8448   15.369   1.0072   15.722   1.9722   15.001   2.0582   39.151   2.5188   38.172   2.6960 0.9791374 3.689539 
1 1 1   -5   35   30 o   13.185   3.3223   1.4560   0.8439   3.0628   1.8248   0.0737   1.5698   16.400   5.0605   9.9691   4.3059 6.430840 6.644511 
1 1 1   -5   35   31 f   18.957   3.1746   3.0956   1.0522  -0.7004   1.7265   9.0194   2.6941   9.3590   4.2497   28.556   4.7173 -19.19673 6.349250 
1 1 1   -5   35   32 o   17.969   3.2188   3.7254   0.8219   3.0321   1.5514   4.5066   1.7480   16.175   4.5851   19.763   4.5188 -3.587986 6.437597 
1 1 1   -5   35   33 o   17.020   3.7949   3.4936   1.0019   3.3823   1.7172   3.6495   2.4054   16.854   4.8391   17.186   5.8470 -0.3320827 7.589726 
1 1 1   -5   35   34 o   24.291   2.5207   6.4045   0.8633   6.2484   1.6435   6.5771   1.8186   24.059   3.4156   24.523   3.7080 -0.4639893 5.041443 
1 1 1   -5   35   35 o   25.059   3.4335   8.0729   1.0222   9.4402   1.5974   5.6433   2.8385   29.892   2.6720   20.226   6.3259 9.666143 6.867030 
1 1 1   -5   35   36 f   16.956   3.7562   3.7308   0.9991   3.6680   1.9046   3.8001   2.1012   16.900   5.1611   17.011   5.4590 -0.1118622 7.512500 
1 1 1   -5   36    1 o   90.014   1.8821   83.765   1.7721   87.149   2.4975   75.497   6.1010   93.325   1.3381   86.703   3.5183 6.621849 3.764184 
1 1 1   -5   36    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   36    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   36    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   36    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   36    6 o   92.548   1.1385   85.700   2.1074   85.700   2.1074  ?   ?    92.548   1.1385  ?   ?       ?      ? 
1 1 1   -5   36    7 o  125.742   1.9409  156.798   3.3659  144.716   5.8337  173.276   7.9565  120.132   2.4280  131.352   3.0287 -11.22036 3.881789 
1 1 1   -5   36    8 o   79.612   1.3888   63.911   1.4375   65.268   2.3439   61.759   3.7171   80.746   1.4514   78.478   2.3682 2.268013 2.777625 
1 1 1   -5   36    9 o   72.879   1.4098   51.981   1.2835   48.980   1.9630   57.649   3.7079   69.950   1.4032   75.809   2.4456 -5.859116 2.819504 
1 1 1   -5   36   10 o   92.965   1.5106   86.584   1.8587   86.348   3.0720   86.947   4.7063   92.852   1.6542   93.078   2.5281 -0.2261276 3.021262 
1 1 1   -5   36   11 o   68.021   1.3614   46.485   1.1994   46.830   1.9384   45.926   3.1457   68.388   1.4172   67.653   2.3249 0.7357178 2.722815 
1 1 1   -5   36   12 o   59.261   1.4044   35.204   1.0217   35.177   1.5667   35.254   2.9368   59.274   1.3216   59.248   2.4784 0.2668381E-01 2.808783 
1 1 1   -5   36   13 o   45.843   1.4720   21.871   0.8403   24.029   1.3517   18.324   2.2211   48.985   1.3797   42.701   2.6007 6.284222 2.944004 
1 1 1   -5   36   14 o   63.426   1.5287   36.951   1.1150   31.442   1.5698   50.461   3.8492   56.028   1.4009   70.823   2.7175 -14.79491 3.057314 
1 1 1   -5   36   15 o   60.135   1.5350   36.115   1.1093   35.706   1.6681   36.928   3.3116   59.702   1.3970   60.567   2.7338 -0.8649178 3.070088 
1 1 1   -5   36   16 o   48.930   1.8665   24.854   1.0067   26.038   1.4623   22.235   3.2317   50.977   1.4343   46.884   3.4465 4.092529 3.733033 
1 1 1   -5   36   17 o   14.271   3.5061   1.7303   0.6943   1.5022   0.9523   2.3439   2.5620   12.110   3.6397   16.432   5.9936 -4.321921 7.012192 
1 1 1   -5   36   18 o   63.016   1.5072   38.738   1.1505   36.299   1.7142   43.718   3.4990   60.179   1.4242   65.854   2.6566 -5.675510 3.014321 
1 1 1   -5   36   19 o   39.251   2.0354   14.964   0.9498   13.818   1.3916   17.427   2.9921   37.091   1.8759   41.411   3.6127 -4.319954 4.070721 
1 1 1   -5   36   20 o   61.882   1.7321   37.703   1.2344   36.139   1.7879   41.192   3.9875   60.022   1.4894   63.742   3.1278 -3.720600 3.464293 
1 1 1   -5   36   21 o   11.393   3.5142   0.1168   0.8249   0.4024   1.1244  -0.6697   3.0966   9.4411   3.8232   13.344   5.8976 -3.903159 7.028408 
1 1 1   -5   36   22 o   21.706   3.3161   5.4743   0.9166   6.8229   1.4254   3.0443   2.5682   25.941   2.7474   17.471   6.0364 8.469999 6.632232 
1 1 1   -5   36   23 o   16.813   3.8456   2.7978   0.9460   3.0751   1.3455   2.1412   3.1857   16.921   4.0284   16.705   6.5517 0.2153606 7.691123 
1 1 1   -5   36   24 o   39.922   2.2741   15.430   1.0634   13.806   1.5329   19.108   3.4714   36.966   2.0734   42.878   4.0480 -5.912018 4.548111 
1 1 1   -5   36   25 o   15.935   4.0662   2.2181   0.9284   1.6036   1.2749   3.8646   3.4161   12.652   4.2567   19.217   6.9295 -6.564849 8.132493 
1 1 1   -5   36   26 o   29.857   3.5364   10.597   1.0786   11.972   1.5698   7.5786   3.4468   34.329   2.2864   25.385   6.6930 8.943586 7.072721 
1 1 1   -5   36   27 o   29.740   1.8577   8.8620   0.7423   8.0425   1.2227   10.128   1.8893   28.135   2.1729   31.345   3.0137 -3.210705 3.715305 
1 1 1   -5   36   28 o   52.932   1.7356   28.605   1.2285   28.324   2.0582   29.021   3.0474   52.834   1.9478   53.031   2.8733 -0.1972008 3.471265 
1 1 1   -5   36   29 o   23.709   3.3724   6.2138   1.0707   5.0627   1.8524   7.7906   2.5375   21.239   4.4984   26.179   5.0257 -4.940006 6.744874 
1 1 1   -5   36   30 o   19.129   3.7782   4.3464   1.1363   5.7016   1.9323   2.4115   2.7587   22.539   4.4449   15.719   6.1108 6.819216 7.556339 
1 1 1   -5   36   31 o   28.259   2.6980   8.6221   1.0780   8.4603   2.1228   8.7890   2.1903   28.003   3.7902   28.514   3.8408 -0.5108070 5.396059 
1 1 1   -5   36   32 o   24.569   3.5168   7.1589   1.0738   7.5172   1.6957   6.5403   2.9276   26.601   3.1873   22.536   6.2700 4.065184 7.033587 
1 1 1   -5   36   33 o   41.682   1.9693   17.800   1.0962   15.560   1.7787   21.400   2.8570   38.718   2.2970   44.646   3.1996 -5.927616 3.938692 
1 1 1   -5   36   34 o   22.106   3.7626   5.8762   1.0791   4.9859   1.6957   7.4342   2.9676   20.673   4.2471   23.539   6.2122 -2.865786 7.525239 
1 1 1   -5   36   35 o   33.617   2.1944   12.256   1.0207   12.829   1.8647   11.563   2.2548   34.804   2.6788   32.430   3.4765 2.374165 4.388842 
1 1 1   -5   37    1 o   29.425   2.0842   8.3774   0.5750   8.0763   0.7557   9.3358   2.4054   28.407   1.3301   30.444   3.9505 -2.036575 4.168459 
1 1 1   -5   37    2 o   31.585   1.0407   9.9809   0.6574   9.9809   0.6574  ?   ?    31.585   1.0407  ?   ?       ?      ? 
1 1 1   -5   37    3 o   19.104   1.3267   3.6526   0.5069   3.6526   0.5069  ?   ?    19.104   1.3267  ?   ?       ?      ? 
1 1 1   -5   37    4 o   58.286   0.9724   33.989   1.1336   33.989   1.1336  ?   ?    58.286   0.9724  ?   ?       ?      ? 
1 1 1   -5   37    5 o   82.480   1.1174   68.072   1.8432   68.072   1.8432  ?   ?    82.480   1.1174  ?   ?       ?      ? 
1 1 1   -5   37    6 o   52.134   0.8839   27.190   0.9216   27.190   0.9216  ?   ?    52.134   0.8839  ?   ?       ?      ? 
1 1 1   -5   37    7 o  107.230   1.4496  115.114   3.1089  115.114   3.1089  ?   ?   107.230   1.4496  ?   ?       ?      ? 
1 1 1   -5   37    8 o   28.302   1.6430   8.5256   0.5678   9.8242   0.9185   6.4235   1.4868   31.324   1.4662   25.281   2.9407 6.043266 3.285924 
1 1 1   -5   37    9 o  101.008   1.5511  102.317   2.0089  102.236   3.2041  102.454   5.3852  101.029   1.5857  100.987   2.6663 0.4281616E-01 3.102209 
1 1 1   -5   37   10 o   56.901   1.4048   31.211   0.9695   28.634   1.4377   36.548   2.9768   53.477   1.3442   60.326   2.4672 -6.848900 2.809662 
1 1 1   -5   37   11 o   16.493   2.7000   3.1067   0.5764   4.0028   0.8479   1.2042   1.8002   19.974   2.1224   13.012   4.9655 6.962736 5.400060 
1 1 1   -5   37   12 o   45.791   1.4526   21.853   0.8463   24.472   1.4008   17.858   2.1381   49.430   1.4170   42.152   2.5362 7.277763 2.905184 
1 1 1   -5   37   13 o   66.514   1.5132   43.242   1.1887   41.054   1.7449   47.917   3.7294   64.022   1.3627   69.006   2.7022 -4.983200 3.026411 
1 1 1   -5   37   14 o   43.507   1.6939   20.110   0.8389   22.118   1.2657   16.162   2.4883   46.991   1.3467   40.024   3.1086 6.967323 3.387748 
1 1 1   -5   37   15 o   49.090   1.7009   24.690   0.9502   25.470   1.3978   23.034   2.9676   50.419   1.3862   47.761   3.1067 2.657780 3.401881 
1 1 1   -5   37   16 o   39.239   1.8422   15.329   0.8404   14.997   1.2319   16.042   2.6450   38.672   1.5927   39.807   3.3223 -1.135464 3.684312 
1 1 1   -5   37   17 o   40.089   2.1960   16.848   0.9483   17.741   1.3640   14.810   3.1119   42.056   1.6216   38.122   4.0816 3.934853 4.391912 
1 1 1   -5   37   18 o   29.436   2.2448   8.0647   0.7672   6.8659   1.0875   10.936   2.6051   26.131   2.0808   32.742   3.9782 -6.610693 4.489546 
1 1 1   -5   37   19 o   88.292   1.8748   78.348   2.0893   77.319   3.2717   80.167   5.7815   87.714   1.8650   88.869   3.2528 -1.154877 3.749511 
1 1 1   -5   37   20 o   25.511   2.9999   6.1169   0.7985   5.2009   1.0875   8.6477   3.0044   22.704   2.3950   28.318   5.5010 -5.614792 5.999759 
1 1 1   -5   37   21 o   22.033   3.4747   4.7655   0.8963   3.8554   1.2841   6.8690   2.9676   19.140   3.4833   24.926   6.0133 -5.785709 6.949332 
1 1 1   -5   37   22 o   17.488   3.6998   3.0048   0.8957   2.0398   1.3609   4.8630   2.6204   14.009   4.3798   20.967   5.9641 -6.957686 7.399546 
1 1 1   -5   37   23 o   16.072   4.0361   2.1928   0.9662   1.2442   1.3793   4.4114   3.2256   11.976   4.3948   20.168   6.7709 -8.192747 8.072152 
1 1 1   -5   37   24 f   18.750   3.6627   3.8005   1.0074   5.0473   1.3793   0.4239   3.7355   22.169   3.1109   15.330   6.6320 6.839792 7.325363 
1 1 1   -5   37   25 f   28.946   4.0891   9.9866   1.0977   10.684   1.4623   7.8858   4.4022   32.444   2.2535   25.448   7.8616 6.995419 8.178188 
1 1 1   -5   37   26 o   12.810   3.6637   0.7874   0.9520   1.6005   1.3240  -1.2933   3.3884   12.653   4.3379   12.967   5.9055 -0.3147068 7.327477 
1 1 1   -5   37   27 o   44.111   2.6063   20.849   1.2458   21.522   1.7940   19.320   4.0765   46.068   1.9472   42.154   4.8353 3.913261 5.212607 
1 1 1   -5   37   28 o   24.031   3.8803   6.9406   1.0199   7.4680   1.3978   5.5173   3.7724   26.942   2.5941   21.120   7.3142 5.821632 7.760592 
1 1 1   -5   37   29 o   27.074   2.3715   7.7493   0.9035   7.1516   1.8463   8.3220   1.7695   25.963   3.5556   28.186   3.1389 -2.223343 4.742911 
1 1 1   -5   37   30 o   25.365   3.4334   7.5355   1.1350   8.6446   1.9630   6.0150   2.6911   28.551   3.4377   22.179   5.9444 6.372393 6.866879 
1 1 1   -5   37   31 o   12.291   3.6877   0.7566   1.0845   0.9984   1.8125   0.3963   2.7003   11.883   4.8386   12.700   5.5664 -0.8168154 7.375445 
1 1 1   -5   37   32 o   9.4733   2.8647   0.0518   0.7083   0.7864   1.1981  -1.0107   1.7326   10.098   4.0001   8.8481   4.1019 1.250342 5.729460 
1 1 1   -5   37   33 o   16.928   3.9527   2.9503   1.0949   0.6943   1.7080   6.9796   3.0505   11.037   4.6171   22.820   6.4170 -11.78217 7.905386 
1 1 1   -5   37   34 o   27.072   3.0273   8.6338   1.0750   5.3699   2.0890   12.094   2.2149   20.800   5.0623   33.344   3.3213 -12.54410 6.054576 
1 1 1   -5   38    1 o   59.160   1.8030   33.861   1.0756   32.434   1.4531   37.927   4.1411   56.926   1.2763   61.394   3.3725 -4.468689 3.605919 
1 1 1   -5   38    2 o   59.136   1.0935   34.993   1.2933   34.993   1.2933  ?   ?    59.136   1.0935  ?   ?       ?      ? 
1 1 1   -5   38    3 o  123.304   1.4737  152.224   3.6342  152.224   3.6342  ?   ?   123.304   1.4737  ?   ?       ?      ? 
1 1 1   -5   38    4 o   30.841   1.0110   9.5170   0.6236   9.5170   0.6236  ?   ?    30.841   1.0110  ?   ?       ?      ? 
1 1 1   -5   38    5 o   24.263   1.2092   5.8921   0.5868   5.8921   0.5868  ?   ?    24.263   1.2092  ?   ?       ?      ? 
1 1 1   -5   38    6 o   24.608   1.1797   6.0611   0.5806   6.0611   0.5806  ?   ?    24.608   1.1797  ?   ?       ?      ? 
1 1 1   -5   38    7 o   53.382   1.0272   28.517   1.0967   28.517   1.0967  ?   ?    53.382   1.0272  ?   ?       ?      ? 
1 1 1   -5   38    8 o   71.355   1.2260   49.637   1.1408   45.263   1.8063   57.136   3.0966   67.234   1.3433   75.475   2.0514 -8.240807 2.452075 
1 1 1   -5   38    9 o   68.688   1.4328   46.880   1.2301   45.782   1.9016   48.891   3.4836   67.613   1.4062   69.762   2.4968 -2.149094 2.865555 
1 1 1   -5   38   10 o   28.860   1.6084   7.8805   0.5850   6.6939   0.8817   10.221   1.7388   25.843   1.7058   31.877   2.7273 -6.033577 3.216833 
1 1 1   -5   38   11 o   21.149   2.3659   4.3648   0.5493   4.0028   0.7803   5.2255   1.8555   19.975   1.9532   22.323   4.3098 -2.348343 4.731750 
1 1 1   -5   38   12 o   58.300   1.3741   33.481   1.0084   31.897   1.5575   36.391   2.8600   56.428   1.3801   60.171   2.3766 -3.742825 2.748219 
1 1 1   -5   38   13 o   18.388   2.7527   4.0782   0.6638   5.6740   1.0199   1.1028   1.9016   23.767   2.1456   13.010   5.0701 10.75723 5.505457 
1 1 1   -5   38   14 o   39.822   1.6668   15.305   0.8253   13.806   1.2442   18.260   2.4515   37.100   1.6768   42.544   2.8811 -5.443378 3.333512 
1 1 1   -5   38   15 f   60.762   1.5102   36.598   1.1147   35.497   1.6804   38.769   3.3116   59.512   1.4118   62.013   2.6701 -2.501263 3.020367 
1 1 1   -5   38   16 o   35.927   1.9851   12.355   0.7954   11.354   1.1182   14.822   2.7556   33.642   1.6619   38.212   3.6057 -4.569790 3.970269 
1 1 1   -5   38   17 o   47.740   1.8994   24.847   1.0573   28.944   1.6650   17.719   2.8969   53.715   1.5499   41.764   3.4682 11.95073 3.798711 
1 1 1   -5   38   18 o   89.429   1.9210   81.463   1.9792   82.612   2.9184   79.043   6.1501   90.722   1.6084   88.135   3.4890 2.586899 3.841930 
1 1 1   -5   38   19 o   41.407   2.1265   16.103   0.8977   14.626   1.2042   20.429   3.5267   38.168   1.5775   44.646   3.9496 -6.477928 4.252979 
1 1 1   -5   38   20 f   44.891   1.9858   21.417   1.0692   23.700   1.6773   17.403   2.9491   48.550   1.7274   41.233   3.5762 7.316933 3.971547 
1 1 1   -5   38   21 o   23.559   3.2248   5.9015   0.8548   5.9197   1.2442   5.8614   2.7310   24.163   2.5745   22.956   5.9135 1.207893 6.449632 
1 1 1   -5   38   22 o   29.861   3.0728   9.2215   1.0277   8.8381   1.5022   10.052   3.2532   29.504   2.5458   30.217   5.5935 -0.7129784 6.145554 
1 1 1   -5   38   23 f   14.872   3.7068   2.0036   0.8886   2.4023   1.2534   1.0322   3.0536   14.911   4.0841   14.834   6.1871 0.7732773E-01 7.413567 
1 1 1   -5   38   24 o   14.153   3.7847   1.5248   0.9177   2.0429   1.2503   0.0952   3.4499   13.844   4.1724   14.462   6.3157 -0.6185093 7.569458 
1 1 1   -5   38   25 o   22.203   3.9907   4.8558   0.8942   4.1933   1.1551   7.1270   3.9598   20.209   2.8579   24.198   7.4522 -3.989780 7.981414 
1 1 1   -5   38   26 o   28.491   3.4342   8.2146   1.0031   7.2468   1.3701   10.860   3.7448   26.601   2.5753   30.381   6.3673 -3.780106 6.868404 
1 1 1   -5   38   27 o   25.544   3.9267   7.8397   1.0301   8.3374   1.3978   6.4451   3.9168   28.517   2.4508   22.571   7.4612 5.946148 7.853369 
1 1 1   -5   38   28 o   51.144   2.3040   26.908   1.3135   26.023   1.8801   28.960   4.3592   50.602   1.8577   51.687   4.2169 -1.084869 4.607979 
1 1 1   -5   38   29 o   17.081   4.0639   3.1107   1.1232   3.7478   1.5698   1.5084   3.9475   18.208   4.3616   15.953   6.8584 2.254246 8.127797 
1 1 1   -5   38   30 o   30.031   3.9217   10.023   1.1508   9.1607   1.5514   12.500   4.4575   29.681   2.6134   30.381   7.3953 -0.6992340 7.843468 
1 1 1   -5   38   31 o   13.905   3.3283   1.8171   0.8609   3.9014   1.9200   0.1229   1.5606   17.964   5.1037   9.8460   4.2735 8.117836 6.656556 
1 1 1   -5   38   32 o   15.613   3.8566   2.6983   1.1510   3.9383   1.9261   0.8571   2.8600   17.955   5.1153   13.271   5.7730 4.683764 7.713191 
1 1 1   -5   38   33 o   10.966   3.3178   0.5280   0.8426  -0.0737   1.3486   1.5299   2.2456   8.8413   3.9017   13.090   5.3672 -4.249016 6.635575 
1 1 1   -5   38   34 o   16.599   4.0238   3.4107   1.1097   2.0214   1.8524   5.4866   2.7679   13.415   5.0611   19.782   6.2571 -6.366265 8.047697 
1 1 1   -5   39    1 o   49.888   1.0653   24.908   1.0629   24.908   1.0629  ?   ?    49.888   1.0653  ?   ?       ?      ? 
1 1 1   -5   39    2 o   68.261   1.1183   46.636   1.5268   46.636   1.5268  ?   ?    68.261   1.1183  ?   ?       ?      ? 
1 1 1   -5   39    3 f   19.307   1.3604   3.7325   0.5253   3.7325   0.5253  ?   ?    19.307   1.3604  ?   ?       ?      ? 
1 1 1   -5   39    4 o  100.663   1.2451  101.443   2.5068  101.443   2.5068  ?   ?   100.663   1.2451  ?   ?       ?      ? 
1 1 1   -5   39    5 o   41.624   1.0074   17.338   0.8387   17.338   0.8387  ?   ?    41.624   1.0074  ?   ?       ?      ? 
1 1 1   -5   39    6 f   32.390   1.0717   10.500   0.6943   10.500   0.6943  ?   ?    32.390   1.0717  ?   ?       ?      ? 
1 1 1   -5   39    7 o   69.959   1.0758   48.986   1.5053   48.986   1.5053  ?   ?    69.959   1.0758  ?   ?       ?      ? 
1 1 1   -5   39    8 o   45.954   1.3802   20.802   0.8022   19.805   1.2442   22.610   2.2579   44.467   1.3990   47.440   2.3798 -2.972607 2.760499 
1 1 1   -5   39    9 o   54.904   1.2098   29.431   0.8427   27.356   1.3025   33.233   2.3869   52.268   1.2460   57.541   2.0741 -5.272850 2.419619 
1 1 1   -5   39   10 o   43.680   1.4667   18.943   0.8140   18.367   1.2749   19.959   2.2518   42.814   1.4889   44.546   2.5275 -1.731895 2.933389 
1 1 1   -5   39   11 o   48.082   1.4544   23.608   0.8742   24.650   1.3824   21.817   2.3777   49.602   1.3935   46.563   2.5532 3.039162 2.908755 
1 1 1   -5   39   12 o   45.570   1.5454   22.171   0.8625   25.725   1.4039   16.509   2.2364   50.669   1.3854   40.470   2.7630 10.19867 3.090882 
1 1 1   -5   39   13 o   38.703   1.6133   14.599   0.7457   13.689   1.0998   16.515   2.3163   36.952   1.4881   40.453   2.8630 -3.500210 3.226607 
1 1 1   -5   39   14 o   19.772   2.7575   4.8408   0.5884   6.0334   0.8448   2.1043   1.9384   24.521   1.7226   15.023   5.2392 9.498181 5.515075 
1 1 1   -5   39   15 o   21.990   2.9821   5.3645   0.6934   5.8614   0.9892   4.1994   2.3194   24.149   2.0481   19.831   5.6015 4.317810 5.964188 
1 1 1   -5   39   16 o   30.564   2.2914   8.7171   0.8267   7.3513   1.1827   11.889   2.7464   27.025   2.1882   34.103   4.0265 -7.078459 4.582726 
1 1 1   -5   39   17 o   20.254   3.3005   3.9044   0.7538   3.1549   1.0476   5.8276   2.6880   17.378   3.1279   23.130   5.8129 -5.751171 6.601064 
1 1 1   -5   39   18 o   41.399   2.0675   17.675   0.9643   18.174   1.4100   16.595   3.0505   42.535   1.6575   40.263   3.7882 2.271217 4.134921 
1 1 1   -5   39   19 o   23.361   3.2932   6.3636   0.8134   7.2315   1.1551   4.2977   2.7494   26.775   2.1570   19.948   6.2232 6.827469 6.586430 
1 1 1   -5   39   20 o   14.029   3.6474   1.4678   0.8120   0.6359   1.1735   3.3362   2.6358   10.075   3.9690   17.983   6.1206 -7.907957 7.294870 
1 1 1   -5   39   21 o   22.146   3.7077   5.6530   0.9571   6.4051   1.3302   3.7233   3.4130   25.100   2.6497   19.192   6.9258 5.908697 7.415337 
1 1 1   -5   39   22 f   16.488   3.9454   2.5258   0.9265   2.9737   1.2073   1.0476   3.9844   16.619   3.7251   16.357   6.9563 0.2612152 7.890863 
1 1 1   -5   39   23 o   11.367   3.3515   0.3325   0.7718   1.0936   1.0260  -1.9784   3.1150   10.814   3.8078   11.921   5.5163 -1.106890 6.702928 
1 1 1   -5   39   24 o   17.193   4.0105   3.0426   1.0093   3.0720   1.4408   2.9737   3.3700   16.720   4.2881   17.665   6.7786 -0.9450989 8.021041 
1 1 1   -5   39   25 o   39.086   3.3230   18.167   1.2482   20.530   1.8033   12.853   4.0550   44.988   2.0042   33.185   6.3366 11.80271 6.646038 
1 1 1   -5   39   26 o   13.642   4.0514   0.9468   1.1249   1.4500   1.5483  -0.3901   4.1134   12.540   4.6480   14.745   6.6371 -2.204796 8.102764 
1 1 1   -5   39   27 o   38.323   2.8182   14.808   1.2482   13.114   1.7879   18.724   4.1349   35.704   2.5038   40.942   5.0497 -5.238403 5.636326 
1 1 1   -5   39   28 o   17.213   3.9594   1.0682   0.8291  -1.2165   1.0353   10.254   4.1626   6.3012   3.0023   28.124   7.3276 -21.82312 7.918799 
1 1 1   -5   39   29 o   20.300   4.4208   4.6726   1.0988   4.1318   1.4531   6.3498   4.5066   19.230   3.9140   21.370   7.9280 -2.139519 8.841536 
1 1 1   -5   39   30 o   10.605   3.8114  -2.1645   0.9082  -2.9983   1.1244   1.3394   4.7247   5.1487   2.5743   16.061   7.1750 -10.91220 7.622847 
1 1 1   -5   39   31 o   12.751   4.2415  -0.0495   1.0928  -1.1674   1.4008   3.9168   4.9705   7.6342   3.5836   17.867   7.6888 -10.23275 8.482924 
1 1 1   -5   39   32 o   13.626   4.3606   0.4811   1.3067  -1.2012   1.8094   4.8538   4.7032   8.8078   4.1233   18.444   7.6850 -9.636292 8.721260 
1 1 1   -5   39   33 o   16.985   3.5903   3.5906   0.9438   2.7249   1.8125   4.5312   1.9692   14.951   5.0755   19.019   5.0793 -4.067805 7.180521 
1 1 1   -5   40    1 o   76.291   1.2040   58.270   1.8371   58.270   1.8371  ?   ?    76.291   1.2040  ?   ?       ?      ? 
1 1 1   -5   40    2 o   70.882   1.2178   50.301   1.7265   50.301   1.7265  ?   ?    70.882   1.2178  ?   ?       ?      ? 
1 1 1   -5   40    3 o   60.057   0.9796   36.096   1.1766   36.096   1.1766  ?   ?    60.057   0.9796  ?   ?       ?      ? 
1 1 1   -5   40    4 f   28.095   1.0989   7.9012   0.6175   7.9012   0.6175  ?   ?    28.095   1.0989  ?   ?       ?      ? 
1 1 1   -5   40    5 o   59.344   0.9680   35.245   1.1489   35.245   1.1489  ?   ?    59.344   0.9680  ?   ?       ?      ? 
1 1 1   -5   40    6 o   69.572   1.0686   48.452   1.4868   48.452   1.4868  ?   ?    69.572   1.0686  ?   ?       ?      ? 
1 1 1   -5   40    7 o   37.525   1.1256   14.097   0.8448   14.097   0.8448  ?   ?    37.525   1.1256  ?   ?       ?      ? 
1 1 1   -5   40    8 f   34.880   0.9952   12.177   0.6943   12.177   0.6943  ?   ?    34.880   0.9952  ?   ?       ?      ? 
1 1 1   -5   40    9 o   57.609   1.2990   33.159   0.9899   32.640   1.6282   33.964   2.5252   57.074   1.4264   58.144   2.1715 -1.069382 2.598063 
1 1 1   -5   40   10 o   37.060   1.4944   13.706   0.6601   13.520   0.9861   14.082   1.9968   36.735   1.3422   37.386   2.6705 -0.6512947 2.988858 
1 1 1   -5   40   11 o   34.166   1.6889   11.566   0.7061   11.164   1.0691   12.349   2.0797   33.364   1.6021   34.969   2.9737 -1.604641 3.377838 
1 1 1   -5   40   12 o   22.916   2.1614   4.8009   0.6005   3.7847   0.8663   7.0963   1.9569   19.399   2.2328   26.433   3.7016 -7.033665 4.322879 
1 1 1   -5   40   13 o   30.386   2.5877   10.957   0.8078   13.744   1.2626   6.0058   2.2426   37.010   1.7058   23.763   4.8862 13.24671 5.175355 
1 1 1   -5   40   14 o   25.269   2.7278   7.1148   0.7537   8.0609   1.1459   5.2961   2.2026   28.316   2.0233   22.222   5.0666 6.093801 5.455700 
1 1 1   -5   40   15 o   13.300   3.2554   1.4842   0.7287   2.0736   1.0537   0.1628   2.3624   14.012   3.7034   12.588   5.3549 1.424226 6.510799 
1 1 1   -5   40   16 o   16.520   3.4616   2.6851   0.7428   2.4852   1.0568   3.1580   2.5006   15.324   3.5201   17.716   5.9616 -2.391718 6.923294 
1 1 1   -5   40   17 o   18.007   3.3660   3.5039   0.8730   4.6602   1.2411   0.7619   2.9430   21.433   2.8953   14.582   6.0776 6.851285 6.731967 
1 1 1   -5   40   18 o   22.298   3.4541   5.6232   0.7531   6.0549   0.9984   4.2977   3.0659   24.510   2.0367   20.085   6.6011 4.424269 6.908190 
1 1 1   -5   40   19 o   24.784   2.9765   5.8959   0.8328   4.8753   1.1796   8.3466   2.8324   21.907   2.6924   27.661   5.3093 -5.753559 5.952904 
1 1 1   -5   40   20 o   12.709   3.2898   1.0857   0.7632   1.9446   1.0537  -1.1704   2.7679   13.510   3.7625   11.908   5.3977 1.602112 6.579587 
1 1 1   -5   40   21 o   34.158   3.1769   12.742   1.0162   13.102   1.3916   11.766   3.7663   36.010   1.9322   32.306   6.0528 3.704422 6.353735 
1 1 1   -5   40   22 o   25.387   3.6202   6.9689   1.0515   6.8291   1.5329   7.2745   3.3485   25.803   2.9704   24.970   6.6030 0.8334255 7.240328 
1 1 1   -5   40   23 o   12.533   4.0172  -0.1732   1.0727  -0.6083   1.4531   1.0537   4.0980   8.7294   3.9363   16.336   7.0042 -7.606745 8.034492 
1 1 1   -5   40   24 o   19.548   3.5268   4.4089   1.0780   6.3560   1.5421  -0.1137   3.5819   24.788   3.1106   14.308   6.3306 10.48065 7.053565 
1 1 1   -5   40   25 o   20.458   4.6670   4.4048   1.2015   3.5789   1.6097   6.8352   4.7370   17.860   4.5042   23.055   8.1752 -5.194496 9.333903 
1 1 1   -5   40   26 o   14.400   4.1680   1.4494   1.1200   0.6636   1.6189   3.2133   3.6342   11.084   4.5531   17.715   6.9826 -6.630033 8.335907 
1 1 1   -5   40   27 o   21.233   4.3996   5.2875   1.2457   5.2070   1.7572   5.4835   4.2793   21.634   4.2114   20.831   7.7260 0.8028946 8.799292 
1 1 1   -5   40   28 o   16.741   4.2264   2.8737   1.2416   3.6833   1.7142   0.7465   4.5035   17.805   4.7318   15.677   7.0042 2.127990 8.452703 
1 1 1   -5   40   29 o   19.625   4.6612   4.3260   1.2015   3.0382   1.6343   7.9012   4.5373   16.116   4.7513   23.135   8.0206 -7.018883 9.322308 
1 1 1   -5   40   30 o   13.824   3.8997   1.4271   1.0857   2.3101   1.4438  -1.2503   4.3776   14.107   4.5250   13.542   6.3526 0.5658331 7.799432 
1 1 1   -5   40   31 o   40.580   4.0442   19.338   1.6086   18.266   2.2241   22.140   5.8122   41.692   2.6673   39.467   7.6359 2.225544 8.088381 
1 1 1   -5   40   32 o   15.075   4.1222   2.1933   1.2658   3.1734   1.7388  -0.4301   4.6541   16.051   4.9372   14.099   6.6026 1.952067 8.244367 
1 1 1   -5   40   33 o   20.560   4.1802   5.8416   1.2558   6.2699   1.6896   4.6019   4.8906   23.703   3.5642   17.418   7.5626 6.284742 8.360394 
1 1 1   -5   41    1 o   29.909   1.2325   8.9579   0.7373   8.9579   0.7373  ?   ?    29.909   1.2325  ?   ?       ?      ? 
1 1 1   -5   41    2 o   59.553   1.1581   35.509   1.3793   35.509   1.3793  ?   ?    59.553   1.1581  ?   ?       ?      ? 
1 1 1   -5   41    3 o   6.7168   2.6177   0.2765   0.5069   0.2765   0.5069  ?   ?    6.7168   2.6177  ?   ?       ?      ? 
1 1 1   -5   41    4 o   17.614   1.4563   3.1089   0.5130   3.1089   0.5130  ?   ?    17.614   1.4563  ?   ?       ?      ? 
1 1 1   -5   41    5 o   47.131   0.9321   22.232   0.8786   22.232   0.8786  ?   ?    47.131   0.9321  ?   ?       ?      ? 
1 1 1   -5   41    6 o   23.134   1.2681   5.3606   0.5868   5.3606   0.5868  ?   ?    23.134   1.2681  ?   ?       ?      ? 
1 1 1   -5   41    7 o   58.015   1.0988   33.700   1.2749   33.700   1.2749  ?   ?    58.015   1.0988  ?   ?       ?      ? 
1 1 1   -5   41    8 f   32.910   1.0688   10.844   0.7035   10.844   0.7035  ?   ?    32.910   1.0688  ?   ?       ?      ? 
1 1 1   -5   41    9 o   44.700   1.4221   19.428   0.7986   17.836   1.2196   22.447   2.3132   42.183   1.4456   47.218   2.4495 -5.034973 2.844280 
1 1 1   -5   41   10 o   66.929   1.2903   45.095   1.0628   45.398   1.6374   44.535   3.0290   67.321   1.2161   66.538   2.2761 0.7835693 2.580647 
1 1 1   -5   41   11 o   20.664   2.2960   4.1253   0.5506   3.6065   0.8018   5.2623   1.7572   18.941   2.1166   22.388   4.0752 -3.446705 4.592063 
1 1 1   -5   41   12 o   42.322   1.5046   17.062   0.7580   15.271   1.1028   20.997   2.4238   39.028   1.4129   45.615   2.6568 -6.587605 3.009120 
1 1 1   -5   41   13 o   43.959   1.6771   19.459   0.8786   19.427   1.3179   19.523   2.6358   44.008   1.4973   43.909   3.0014 0.9823227E-01 3.354140 
1 1 1   -5   41   14 o   31.870   2.1055   10.761   0.7629   11.628   1.1428   9.0225   2.2948   34.028   1.6792   29.712   3.8617 4.316208 4.210960 
1 1 1   -5   41   15 o   19.006   3.1980   4.0790   0.7471   4.8353   1.0660   2.3071   2.4975   21.885   2.4354   16.127   5.9142 5.757845 6.396020 
1 1 1   -5   41   16 o   25.445   2.9824   6.9941   0.8123   7.3175   1.1796   6.2792   2.6081   26.934   2.1899   23.956   5.5482 2.977819 5.964786 
1 1 1   -5   41   17 o   20.186   3.3179   4.2541   0.7499   4.2240   1.0414   4.3315   2.6788   20.421   2.5498   19.951   6.1264 0.4706478 6.635854 
1 1 1   -5   41   18 o   11.148   3.3420   0.3282   0.7766   0.0584   1.1489   0.8909   2.3962   8.7809   3.7349   13.515   5.5432 -4.733891 6.684072 
1 1 1   -5   41   19 o   24.217   3.3154   5.4288   0.8614   4.1748   1.1704   8.9242   3.2625   20.224   2.8936   28.210   5.9661 -7.986160 6.630761 
1 1 1   -5   41   20 o   40.374   2.2196   16.656   1.0468   16.484   1.5483   17.016   3.2317   40.394   1.9165   40.355   4.0042 0.3922272E-01 4.439191 
1 1 1   -5   41   21 o   14.120   3.3646   1.1255   0.9876   3.2102   1.4100  -3.7478   3.2963   17.160   4.1483   11.080   5.2985 6.079907 6.729226 
1 1 1   -5   41   22 o   30.071   2.9297   8.8798   1.0309   7.6585   1.4776   11.698   3.4099   27.351   2.7012   32.790   5.1996 -5.438959 5.859422 
1 1 1   -5   41   23 o   25.586   3.9367   7.8546   1.1354   8.6876   1.6159   5.8859   3.8185   29.078   2.7785   22.094   7.3669 6.984619 7.873485 
1 1 1   -5   41   24 o   12.918   3.8903   0.6253   1.0867   1.1735   1.5299  -0.7188   3.7509   11.916   4.5687   13.920   6.2980 -2.004004 7.780617 
1 1 1   -5   41   25 f   12.331   3.7980   0.5516   0.8990   0.8172   1.1674  -0.3379   3.9107   10.292   3.9804   14.369   6.4696 -4.077394 7.596048 
1 1 1   -5   41   26 o   22.689   4.4833   5.0267   1.1629   2.7648   1.5575   11.692   4.5896   15.643   4.6452   29.735   7.6696 -14.09144 8.966675 
1 1 1   -5   41   27 o   13.777   3.8207   1.1733   1.1417   2.5037   1.6589  -1.7633   3.6618   14.911   4.8557   12.642   5.9002 2.269036 7.641327 
1 1 1   -5   41   28 o   17.070   4.4236   2.0450   1.2888  -0.8878   1.8524   8.7521   4.2363   9.3978   4.3108   24.741   7.7260 -15.34352 8.847242 
1 1 1   -5   41   29 o   15.697   4.7317   2.1240   1.3304   0.8233   1.7848   5.9320   5.2255   11.425   4.7455   19.970   8.1876 -8.545435 9.463424 
1 1 1   -5   41   30 o   12.474   3.6825   0.4318   1.1126   1.8647   1.5575  -3.1519   3.8953   13.112   4.6838   11.836   5.6837 1.275892 7.364988 
1 1 1   -5   41   31 o   24.099   4.4031   7.6011   1.3198   7.2499   1.8555   8.4664   4.5711   25.631   3.6197   22.568   8.0279 3.062458 8.806227 
1 1 1   -5   41   32 o   12.530   3.8333   0.4672   1.2113   1.7357   1.6497  -3.0382   4.5588   12.660   4.7761   12.399   5.9972 0.2613115 7.666659 
1 1 1   -5   42    1 o   16.126   1.6573   2.6081   0.5345   2.6081   0.5345  ?   ?    16.126   1.6573  ?   ?       ?      ? 
1 1 1   -5   42    2 o   19.296   1.5045   3.7325   0.5806   3.7325   0.5806  ?   ?    19.296   1.5045  ?   ?       ?      ? 
1 1 1   -5   42    3 o  100.168   1.2789  100.516   2.5620  100.516   2.5620  ?   ?   100.168   1.2789  ?   ?       ?      ? 
1 1 1   -5   42    4 o   19.909   1.3810   3.9721   0.5499   3.9721   0.5499  ?   ?    19.909   1.3810  ?   ?       ?      ? 
1 1 1   -5   42    5 o   56.870   1.1290   32.388   1.2841   32.388   1.2841  ?   ?    56.870   1.1290  ?   ?       ?      ? 
1 1 1   -5   42    6 o   41.345   1.0848   17.117   0.8970   17.117   0.8970  ?   ?    41.345   1.0848  ?   ?       ?      ? 
1 1 1   -5   42    7 o   22.877   1.3160   5.2439   0.6021   5.2439   0.6021  ?   ?    22.877   1.3160  ?   ?       ?      ? 
1 1 1   -5   42    8 o   21.318   1.2537   4.5527   0.5345   4.5527   0.5345  ?   ?    21.318   1.2537  ?   ?       ?      ? 
1 1 1   -5   42    9 o   88.681   1.2783   78.800   2.2671   78.800   2.2671  ?   ?    88.681   1.2783  ?   ?       ?      ? 
1 1 1   -5   42   10 o   31.161   1.8059   9.7866   0.6795   9.7720   1.0291   9.8150   1.9999   31.204   1.6490   31.118   3.2134 0.8629608E-01 3.611762 
1 1 1   -5   42   11 o   40.902   1.4324   16.134   0.7209   14.613   1.0783   19.200   2.1750   38.174   1.4123   43.629   2.4926 -5.454342 2.864890 
1 1 1   -5   42   12 o   14.462   3.1357   2.0636   0.6315   2.1903   0.9093   1.7756   2.0675   14.410   3.2348   14.514   5.3728 -0.1042137 6.271402 
1 1 1   -5   42   13 o   14.928   3.1832   2.2177   0.6517   2.1934   0.9523   2.2702   2.0644   14.401   3.3639   15.455   5.4051 -1.053310 6.366335 
1 1 1   -5   42   14 o   37.277   1.8753   13.585   0.8082   12.755   1.1674   15.452   2.6266   35.631   1.6381   38.924   3.3740 -3.293095 3.750643 
1 1 1   -5   42   15 o   18.269   2.3880   4.2401   0.7137   7.5479   1.0537  -2.7034   2.2118   27.377   1.9244   9.1614   4.3711 18.21596 4.776001 
1 1 1   -5   42   16 o   51.731   1.8161   26.691   1.0775   25.937   1.5636   28.364   3.4652   50.802   1.5390   52.661   3.2901 -1.859024 3.632270 
1 1 1   -5   42   17 f   18.134   3.2750   3.6874   0.8695   5.1210   1.2288   0.2181   2.9737   22.435   2.7385   13.833   5.9500 8.602144 6.549938 
1 1 1   -5   42   18 o   19.180   3.5384   3.6035   0.7725   2.9921   1.0568   5.2654   2.8723   16.803   3.2610   21.558   6.2807 -4.755846 7.076871 
1 1 1   -5   42   19 o   51.740   2.1178   27.467   1.2152   27.510   1.7480   27.368   3.9875   52.245   1.6729   51.235   3.8913 1.009171 4.235654 
1 1 1   -5   42   20 o   42.036   2.4508   18.534   1.1009   18.884   1.5636   17.704   3.7202   43.244   1.8079   40.827   4.5561 2.417320 4.901653 
1 1 1   -5   42   21 o   22.724   3.6387   6.6367   1.0072   8.3896   1.3885   2.0060   3.6680   28.690   2.4199   16.757   6.8633 11.93243 7.277420 
1 1 1   -5   42   22 o   8.4559   2.9536  -1.7705   0.7535  -1.4899   1.0107  -2.5928   2.9614   5.9304   2.8593   10.981   5.1691 -5.051105 5.907211 
1 1 1   -5   42   23 o   18.317   3.7903   3.5947   0.9796   4.5466   1.2657   0.3348   4.3346   20.939   3.0223   15.696   6.9520 5.242962 7.580545 
1 1 1   -5   42   24 o   13.842   3.6252   1.2104   1.0322   2.6880   1.4561  -2.3869   3.5451   15.495   4.4583   12.189   5.7177 3.305833 7.250469 
1 1 1   -5   42   25 o   23.204   3.8127   7.0404   1.1115   8.6477   1.5452   2.9215   3.9598   28.917   2.6718   17.492   7.1420 11.42517 7.625449 
1 1 1   -5   42   26 o   13.924   4.1536   1.2850   1.0679   1.2995   1.4193   1.2411   4.3131   11.859   4.4392   15.990   7.0216 -4.131264 8.307199 
1 1 1   -5   42   27 o   10.268   3.5110  -0.8510   0.8512  -1.0322   1.0998  -0.2304   3.7663   6.7407   3.1663   13.796   6.2677 -7.055368 7.022045 
1 1 1   -5   42   28 o   12.493   3.8646   0.7594   0.8920   1.0537   1.1121  -0.4332   4.5066   10.589   3.9363   14.397   6.6518 -3.807734 7.729257 
1 1 1   -5   42   29 o   28.360   4.3158   10.090   1.3933   9.8765   2.0060   10.577   4.5619   30.311   3.3090   26.408   7.9721 3.903049 8.631561 
1 1 1   -5   42   30 o   21.031   4.6082   5.7545   1.3436   4.4390   1.9968   8.4603   4.1073   18.826   5.1544   23.236   7.6404 -4.410810 9.216489 
1 1 1   -5   42   31 o   27.331   4.3437   9.7305   1.2562   9.4095   1.7111   10.617   4.7247   29.666   2.8840   24.996   8.1947 4.669819 8.687325 
1 1 1   -5   43    1 o   47.561   1.0690   22.650   1.0168   22.650   1.0168  ?   ?    47.561   1.0690  ?   ?       ?      ? 
1 1 1   -5   43    2 o   45.572   1.1021   20.797   1.0045   20.797   1.0045  ?   ?    45.572   1.1021  ?   ?       ?      ? 
1 1 1   -5   43    3 o   21.147   1.3873   4.4820   0.5868   4.4820   0.5868  ?   ?    21.147   1.3873  ?   ?       ?      ? 
1 1 1   -5   43    4 o   29.539   1.0556   8.7368   0.6236   8.7368   0.6236  ?   ?    29.539   1.0556  ?   ?       ?      ? 
1 1 1   -5   43    5 o   20.378   1.4020   4.1626   0.5714   4.1626   0.5714  ?   ?    20.378   1.4020  ?   ?       ?      ? 
1 1 1   -5   43    6 o   13.331   1.8666   1.7848   0.4977   1.7848   0.4977  ?   ?    13.331   1.8666  ?   ?       ?      ? 
1 1 1   -5   43    7 o   10.706   2.4727   1.2012   0.5192   1.2012   0.5192  ?   ?    10.706   2.4727  ?   ?       ?      ? 
1 1 1   -5   43    8 o   37.655   1.0728   14.202   0.8079   14.202   0.8079  ?   ?    37.655   1.0728  ?   ?       ?      ? 
1 1 1   -5   43    9 o   38.023   1.0826   14.481   0.8233   14.481   0.8233  ?   ?    38.023   1.0826  ?   ?       ?      ? 
1 1 1   -5   43   10 o   21.595   2.2203   4.4028   0.5744   3.7693   0.8325   5.8122   1.8524   19.348   2.1514   23.842   3.8847 -4.494123 4.440648 
1 1 1   -5   43   11 o   12.257   2.9845   1.3243   0.5426   1.4285   0.7588   1.0629   1.9046   11.667   3.1698   12.847   5.0578 -1.179879 5.969026 
1 1 1   -5   43   12 o   10.912   3.0243   0.7134   0.6298   1.0353   0.9308   0.0399   1.9476   10.531   3.6345   11.293   4.8348 -0.7618771 6.048595 
1 1 1   -5   43   13 o   12.930   3.2597   1.4188   0.7001   0.8878   1.1059   2.3347   1.9077   10.524   3.9228   15.336   5.2071 -4.811872 6.519398 
1 1 1   -5   43   14 o   17.754   2.9821   2.9746   0.6170   2.2149   0.8694   4.8323   2.1258   14.473   3.0938   21.034   5.0989 -6.561618 5.964137 
1 1 1   -5   43   15 o   29.647   2.5072   8.8984   0.8029   8.6999   1.1305   9.3850   2.7709   29.373   1.9243   29.922   4.6303 -0.5480900 5.014302 
1 1 1   -5   43   16 o   14.182   3.6682   1.7197   0.8021   1.4961   1.1336   2.2610   2.7433   12.201   4.0139   16.164   6.1410 -3.962897 7.336413 
1 1 1   -5   43   17 o   23.297   3.3572   5.9336   0.7664   6.0395   1.0322   5.6279   2.9768   24.427   2.1128   22.167   6.3733 2.259966 6.714391 
1 1 1   -5   43   18 o   51.289   2.1642   27.082   1.2470   27.224   1.8094   26.766   4.0120   51.954   1.7414   50.623   3.9627 1.331085 4.328386 
1 1 1   -5   43   19 o   20.452   3.7351   4.6903   0.9606   5.1825   1.3455   3.4621   3.3577   22.457   2.9958   18.446   6.8433 4.010822 7.470273 
1 1 1   -5   43   20 o   18.119   3.5595   3.5866   0.9454   4.6264   1.3117   0.9032   3.3853   21.172   3.0978   15.065   6.4096 6.106943 7.118936 
1 1 1   -5   43   21 o   19.749   3.5351   4.6451   0.9902   6.2484   1.3486   0.2150   3.7263   24.664   2.7339   14.834   6.5202 9.830147 7.070170 
1 1 1   -5   43   22 o   19.923   4.1862   4.4011   1.0661   4.4421   1.4346   4.2824   4.1503   20.252   3.6776   19.594   7.5214 0.6582737 8.372309 
1 1 1   -5   43   23 o   14.082   4.3073   0.0616   1.1148  -1.6251   1.4868   5.1149   4.4544   7.6083   3.6122   20.556   7.8207 -12.94780 8.614579 
1 1 1   -5   43   24 f   14.102   4.3086   1.0523   1.2114   1.0998   1.6312   0.9155   4.7063   11.877   4.6793   16.327   7.2362 -4.449804 8.617292 
1 1 1   -5   43   25 o   21.944   4.4143   5.3705   1.2043   4.0950   1.7050   8.4388   4.1011   18.908   4.5557   24.981   7.5623 -6.072830 8.828508 
1 1 1   -5   43   26 o   16.205   3.8855   2.6437   1.1672   3.9844   1.6466  -0.6205   4.0090   18.557   4.4807   13.853   6.3490 4.704558 7.770905 
1 1 1   -5   43   27 o   15.107   4.4246   1.9706   1.1228   1.0660   1.4991   4.6694   4.4728   11.355   4.4819   18.859   7.6303 -7.504121 8.849228 
1 1 1   -5   43   28 o   15.118   4.3981   1.2665   0.8916  -0.3348   1.1028   8.0241   4.6541   7.6739   3.4464   22.562   8.0929 -14.88774 8.796184 
1 1 1   -5   43   29 o   21.168   4.6911   5.6983   1.2235   5.0289   1.5729   8.0425   5.5081   20.992   3.8924   21.344   8.5367 -0.3520851 9.382254 
1 1 1   -5   43   30 o   12.478   3.6678   0.0183   1.2200   2.2487   1.6988  -5.6648   4.3284   13.868   4.8979   11.088   5.4609 2.779916 7.335590 
1 1 1   -5   44    1 o   59.047   1.0353   34.916   1.2227   34.916   1.2227  ?   ?    59.047   1.0353  ?   ?       ?      ? 
1 1 1   -5   44    2 o   27.107   1.2523   7.3636   0.6789   7.3636   0.6789  ?   ?    27.107   1.2523  ?   ?       ?      ? 
1 1 1   -5   44    3 o   22.365   1.4560   5.0166   0.6513   5.0166   0.6513  ?   ?    22.365   1.4560  ?   ?       ?      ? 
1 1 1   -5   44    4 o   42.296   1.0277   17.916   0.8694   17.916   0.8694  ?   ?    42.296   1.0277  ?   ?       ?      ? 
1 1 1   -5   44    5 o   33.295   1.0288   11.102   0.6851   11.102   0.6851  ?   ?    33.295   1.0288  ?   ?       ?      ? 
1 1 1   -5   44    6 o   20.074   1.3084   4.0397   0.5253   4.0397   0.5253  ?   ?    20.074   1.3084  ?   ?       ?      ? 
1 1 1   -5   44    7 o   23.337   1.3887   5.4620   0.6482   5.4620   0.6482  ?   ?    23.337   1.3887  ?   ?       ?      ? 
1 1 1   -5   44    8 f   26.855   1.3212   7.2315   0.7096   7.2315   0.7096  ?   ?    26.855   1.3212  ?   ?       ?      ? 
1 1 1   -5   44    9 o   25.859   1.2177   6.7031   0.6298   6.7031   0.6298  ?   ?    25.859   1.2177  ?   ?       ?      ? 
1 1 1   -5   44   10 o   23.141   1.5864   5.3791   0.7342   5.3791   0.7342  ?   ?    23.141   1.5864  ?   ?       ?      ? 
1 1 1   -5   44   11 o   21.937   2.6383   5.6013   0.6617   6.9304   1.0537   3.3577   1.7787   26.226   2.0089   17.648   4.8792 8.578072 5.276584 
1 1 1   -5   44   12 o   13.368   3.2454   1.6225   0.6674   1.8248   0.9523   1.1489   2.2303   13.120   3.5451   13.615   5.4372 -0.4943237 6.490848 
1 1 1   -5   44   13 o   15.228   3.2359   2.2005   0.6451   1.5913   0.9308   3.5758   2.1012   12.306   3.5722   18.150   5.3967 -5.843912 6.471889 
1 1 1   -5   44   14 o   47.025   1.9879   24.762   1.0397   29.104   1.6005   16.712   2.9676   53.808   1.4872   40.241   3.6872 13.56742 3.975873 
1 1 1   -5   44   15 o   13.217   3.4507   1.4732   0.7279   1.3455   1.0414   1.7695   2.4177   11.608   3.8473   14.826   5.7295 -3.218616 6.901325 
1 1 1   -5   44   16 o   9.5418   3.1698  -1.3806   0.7539  -2.1658   1.0506   0.6144   2.6696   5.5062   2.7121   13.577   5.7302 -8.071171 6.339622 
1 1 1   -5   44   17 o   11.321   3.5471  -0.7338   0.9673  -1.9292   1.4500   1.6620   2.9061   7.2735   3.4867   15.368   6.1782 -8.094406 7.094169 
1 1 1   -5   44   18 o   31.059   3.2613   11.328   0.9683   12.561   1.3732   8.3773   3.2840   35.230   1.9489   26.888   6.2246 8.341833 6.522587 
1 1 1   -5   44   19 o   13.865   3.8587   1.4213   0.8031   1.4254   1.0322   1.4070   3.6188   11.773   3.8302   15.956   6.6999 -4.183509 7.717471 
1 1 1   -5   44   20 o   11.295   3.6474  -0.5843   1.0135  -1.1028   1.4623   0.5868   3.3024   8.1184   3.7654   14.472   6.2479 -6.353479 7.294877 
1 1 1   -5   44   21 o   14.062   3.4428   0.8513   1.0592   3.2532   1.4653  -5.4129   3.8216   17.070   4.2930   11.054   5.3835 6.015979 6.885644 
1 1 1   -5   44   22 o   18.528   4.2735   3.6475   1.0387   3.2410   1.4008   4.8138   4.0182   17.034   4.1453   20.021   7.4744 -2.987198 8.546983 
1 1 1   -5   44   23 o   17.144   4.1188   3.2033   1.0686   3.0075   1.5575   3.6311   3.4038   16.273   4.5882   18.015   6.8415 -1.741562 8.237561 
1 1 1   -5   44   24 o   13.118   3.7542   0.9981   1.0535   1.8831   1.5114  -1.0383   3.4775   13.339   4.6287   12.897   5.9119 0.4420633 7.508379 
1 1 1   -5   44   25 o   13.706   4.1272   0.9468   1.2614   1.7265   1.7449  -1.0875   4.5527   13.151   4.9223   14.262   6.6261 -1.111061 8.254340 
1 1 1   -5   44   26 o   13.628   3.7965   0.7925   1.2110   2.7279   1.6957  -4.0427   4.2363   15.266   4.9046   11.990   5.7965 3.275454 7.593020 
1 1 1   -5   44   27 o   16.587   4.4279   2.9381   1.3267   3.5236   1.7572   1.1336   5.4159   17.067   4.8933   16.107   7.3812 0.9598255 8.855820 
1 1 1   -5   44   28 o   14.171   4.2204   1.5481   1.3381   2.1504   1.8893   0.0860   4.5865   13.858   5.1348   14.485   6.6993 -0.6273880 8.440795 
1 1 1   -5   44   29 o   16.437   4.1263   2.8649   1.2905   4.1349   1.6957  -1.1796   5.4006   18.495   4.5982   14.378   6.8529 4.117629 8.252587 
1 1 1   -5   45    1 o   26.196   1.3486   6.8813   0.7066   6.8813   0.7066  ?   ?    26.196   1.3486  ?   ?       ?      ? 
1 1 1   -5   45    2 o   64.800   1.1970   42.083   1.5514   42.083   1.5514  ?   ?    64.800   1.1970  ?   ?       ?      ? 
1 1 1   -5   45    3 f   32.398   1.1615   10.519   0.7526   10.519   0.7526  ?   ?    32.398   1.1615  ?   ?       ?      ? 
1 1 1   -5   45    4 o   7.3247   2.6592   0.4454   0.5038   0.4454   0.5038  ?   ?    7.3247   2.6592  ?   ?       ?      ? 
1 1 1   -5   45    5 o   14.487   1.8342   2.1105   0.5315   2.1105   0.5315  ?   ?    14.487   1.8342  ?   ?       ?      ? 
1 1 1   -5   45    6 o   15.693   1.5661   2.4730   0.4915   2.4730   0.4915  ?   ?    15.693   1.5661  ?   ?       ?      ? 
1 1 1   -5   45    7 o   26.926   1.1751   7.2683   0.6328   7.2683   0.6328  ?   ?    26.926   1.1751  ?   ?       ?      ? 
1 1 1   -5   45    8 o   11.818   2.4100   1.4623   0.5499   1.4623   0.5499  ?   ?    11.818   2.4100  ?   ?       ?      ? 
1 1 1   -5   45    9 o   50.417   1.0998   25.479   1.1090   25.479   1.1090  ?   ?    50.417   1.0998  ?   ?       ?      ? 
1 1 1   -5   45   10 o   48.922   1.1617   24.002   1.1366   24.002   1.1366  ?   ?    48.922   1.1617  ?   ?       ?      ? 
1 1 1   -5   45   11 o   24.610   2.1326   6.1483   0.6131   6.0887   0.9062   6.2730   1.8954   24.582   1.8433   24.639   3.8463 -0.5787468E-01 4.265217 
1 1 1   -5   45   12 o   15.546   3.2290   2.4296   0.6467   2.3409   0.9093   2.6481   2.2395   14.853   3.1560   16.239   5.6344 -1.385746 6.458050 
1 1 1   -5   45   13 o   33.225   2.1062   11.326   0.7925   11.391   1.1551   11.185   2.5252   33.623   1.7177   32.826   3.8463 0.7970924 4.212397 
1 1 1   -5   45   14 o   14.439   3.3605   2.0457   0.7084   1.8155   1.0506   2.5221   2.1750   13.064   3.7962   15.815   5.5463 -2.750990 6.721059 
1 1 1   -5   45   15 o   18.280   3.1561   3.9073   0.7077   4.7309   0.9738   1.7172   2.5897   21.595   2.2547   14.965   5.8958 6.629896 6.312236 
1 1 1   -5   45   16 o   17.829   3.4206   2.7410   0.8402   0.7281   1.2165   7.2346   2.7156   10.328   4.0491   25.329   5.5142 -15.00158 6.841154 
1 1 1   -5   45   17 o   12.539   3.5740   0.9127   0.7998   1.3394   1.0598  -0.3994   3.2594   11.561   3.8812   13.517   6.0025 -1.956186 7.147955 
1 1 1   -5   45   18 o   14.517   3.9015   1.8050   0.9910   1.2687   1.5114   2.8262   2.8785   12.156   4.5750   16.878   6.3212 -4.721753 7.803084 
1 1 1   -5   45   19 o   27.968   3.4201   8.7013   0.9754   8.8013   1.3701   8.4541   3.3853   29.360   2.3333   26.575   6.4299 2.785177 6.840119 
1 1 1   -5   45   20 o   24.290   3.7139   5.5337   0.9133   4.0888   1.1981   10.168   3.8431   19.839   3.0195   28.740   6.7863 -8.900963 7.427725 
1 1 1   -5   45   21 o   32.817   2.9925   10.966   0.9750   10.168   1.3087   13.296   3.8246   31.575   2.0723   34.059   5.6147 -2.483917 5.984964 
1 1 1   -5   45   22 o   22.740   4.1236   6.3614   1.1720   7.1147   1.6005   4.3008   4.3776   26.098   3.0663   19.381   7.6559 6.717430 8.247169 
1 1 1   -5   45   23 f   21.005   4.1650   5.1921   1.1436   5.3330   1.5729   4.8169   4.1902   22.375   3.5147   19.635   7.5521 2.740828 8.329907 
1 1 1   -5   45   24 o   11.370   3.7633  -0.8419   1.1417   0.1935   1.4961  -4.1779   4.8200   9.8283   4.2236   12.911   6.2297 -3.082735 7.526505 
1 1 1   -5   45   25 o   22.294   4.1042   6.5795   1.1143   7.4772   1.4193   3.2993   5.1855   26.746   2.6532   17.842   7.7677 8.903797 8.208310 
1 1 1   -5   45   26 o   24.830   4.1972   8.2321   1.1491   8.7337   1.5268   6.7062   4.6449   28.846   2.6464   20.814   7.9664 8.032433 8.394470 
1 1 1   -5   45   27 o   16.831   4.2698   3.2883   1.2315   3.7632   1.6589   1.9200   4.7800   17.692   4.6334   15.969   7.1733 1.722742 8.539571 
1 1 1   -5   45   28 o   11.625   4.0226  -0.9830   1.2690  -0.6851   1.6128  -2.0828   5.9535   8.7876   4.0273   14.462   6.9646 -5.674170 8.045199 
1 1 1   -5   45   29 o   17.555   4.7271   3.7967   1.2763   1.9292   1.7603   8.7214   4.6418   13.088   4.9347   22.023   8.0641 -8.935267 9.454117 
1 1 1   -5   46    1 o   17.315   1.6766   3.0136   0.5806   3.0136   0.5806  ?   ?    17.315   1.6766  ?   ?       ?      ? 
1 1 1   -5   46    2 o   16.562   1.7435   2.7587   0.5775   2.7587   0.5775  ?   ?    16.562   1.7435  ?   ?       ?      ? 
1 1 1   -5   46    3 o   59.306   1.1966   35.267   1.4193   35.267   1.4193  ?   ?    59.306   1.1966  ?   ?       ?      ? 
1 1 1   -5   46    4 o   8.9651   2.5290   0.8356   0.4731   0.8356   0.4731  ?   ?    8.9651   2.5290  ?   ?       ?      ? 
1 1 1   -5   46    5 o   30.238   1.1531   9.1668   0.6973   9.1668   0.6973  ?   ?    30.238   1.1531  ?   ?       ?      ? 
1 1 1   -5   46    6 o   23.742   1.1645   5.6525   0.5530   5.6525   0.5530  ?   ?    23.742   1.1645  ?   ?       ?      ? 
1 1 1   -5   46    7 o   14.639   1.9202   2.1596   0.5622   2.1596   0.5622  ?   ?    14.639   1.9202  ?   ?       ?      ? 
1 1 1   -5   46    8 o   32.204   1.1590   10.402   0.7465   10.402   0.7465  ?   ?    32.204   1.1590  ?   ?       ?      ? 
1 1 1   -5   46    9 o   33.093   1.1604   10.985   0.7680   10.985   0.7680  ?   ?    33.093   1.1604  ?   ?       ?      ? 
1 1 1   -5   46   10 o   18.760   1.7358   3.5451   0.6513   3.5451   0.6513  ?   ?    18.760   1.7358  ?   ?       ?      ? 
1 1 1   -5   46   11 o   17.170   2.0218   2.9798   0.6943   2.9798   0.6943  ?   ?    17.170   2.0218  ?   ?       ?      ? 
1 1 1   -5   46   12 o   37.774   1.7295   14.087   0.8055   13.127   1.2165   15.968   2.3839   36.088   1.6855   39.460   3.0206 -3.372490 3.459036 
1 1 1   -5   46   13 o   26.658   2.4189   7.0464   0.7871   6.3990   1.1735   8.3650   2.3900   25.102   2.3374   28.214   4.2356 -3.111147 4.837728 
1 1 1   -5   46   14 o   33.974   2.2663   12.026   0.8935   12.276   1.3302   11.514   2.7218   34.846   1.9086   33.102   4.1113 1.744766 4.532688 
1 1 1   -5   46   15 o   23.082   3.4176   5.9771   0.8814   6.2699   1.2657   5.3053   2.9030   24.781   2.5537   21.383   6.3403 3.398172 6.835277 
1 1 1   -5   46   16 o   15.193   3.8262   2.1502   0.8589   1.7480   1.2104   3.1334   2.9583   12.912   4.1432   17.473   6.4339 -4.560592 7.652489 
1 1 1   -5   46   17 o   21.786   3.4866   5.5057   0.9362   6.1440   1.3947   4.2025   2.8477   24.425   2.8550   19.147   6.3620 5.278261 6.973229 
1 1 1   -5   46   18 o   31.511   3.1180   11.070   0.9966   11.489   1.4223   10.088   3.3300   33.593   2.1170   29.429   5.8656 4.163385 6.235936 
1 1 1   -5   46   19 o   16.368   4.1348   2.5268   0.9392   1.7357   1.2749   4.7401   3.5666   12.839   4.2567   19.896   7.0898 -7.057594 8.269523 
1 1 1   -5   46   20 o   34.504   2.8978   11.159   1.0934   8.7122   1.4838   18.014   4.1564   29.068   2.5523   39.940   5.2033 -10.87205 5.795585 
1 1 1   -5   46   21 o   20.895   4.0471   4.9259   1.0335   4.8691   1.4039   5.0842   3.9168   21.531   3.2602   20.259   7.4086 1.271975 8.094236 
1 1 1   -5   46   22 o   12.945   3.8421   0.4124   1.1710   1.8217   1.6220  -3.2471   4.2117   13.282   4.7763   12.608   6.0194 0.6738214 7.684186 
1 1 1   -5   46   23 o   15.331   4.5131   1.6722   1.1008   0.3195   1.4377   6.0918   4.6971   9.8756   4.1884   20.785   7.9956 -10.90987 9.026200 
1 1 1   -5   46   24 o   24.911   4.6127   6.8507   1.2263   5.0135   1.6189   12.589   5.0565   21.071   3.9867   28.751   8.3196 -7.679461 9.225461 
1 1 1   -5   46   25 o   28.409   4.1495   12.448   1.3908   15.332   1.8924   4.4513   5.2470   38.342   2.4678   18.476   7.9237 19.86555 8.299095 
1 1 1   -5   46   26 o   15.740   4.6024   2.5380   1.3695   2.4269   1.8248   2.8723   5.4897   14.406   5.0774   17.075   7.6777 -2.668902 9.204782 
1 1 1   -5   46   27 o   18.366   4.1339   4.2793   1.3479   5.5450   1.8924   1.1459   4.6848   21.569   4.5307   15.164   6.9159 6.405235 8.267850 
1 1 1   -5   46   28 o   13.828   4.5348   2.2948   1.4469   2.2948   1.4469  ?   ?    13.828   4.5348  ?   ?       ?      ? 
1 1 1   -5   47    1 o   9.7471   2.9746   0.9738   0.6328   0.9738   0.6328  ?   ?    9.7471   2.9746  ?   ?       ?      ? 
1 1 1   -5   47    2 o   30.204   1.1849   9.1515   0.7158   9.1515   0.7158  ?   ?    30.204   1.1849  ?   ?       ?      ? 
1 1 1   -5   47    3 f   20.600   1.4540   4.2639   0.5990   4.2639   0.5990  ?   ?    20.600   1.4540  ?   ?       ?      ? 
1 1 1   -5   47    4 o   20.458   1.2088   4.1994   0.4946   4.1994   0.4946  ?   ?    20.458   1.2088  ?   ?       ?      ? 
1 1 1   -5   47    5 o   11.990   1.9345   1.4500   0.4639   1.4500   0.4639  ?   ?    11.990   1.9345  ?   ?       ?      ? 
1 1 1   -5   47    6 o   11.362   2.1068   1.3455   0.4608   1.3455   0.4608  ?   ?    11.362   2.1068  ?   ?       ?      ? 
1 1 1   -5   47    7 o   12.261   1.9669   1.5176   0.4823   1.5176   0.4823  ?   ?    12.261   1.9669  ?   ?       ?      ? 
1 1 1   -5   47    8 o   13.801   1.9142   1.9231   0.5284   1.9231   0.5284  ?   ?    13.801   1.9142  ?   ?       ?      ? 
1 1 1   -5   47    9 o   31.378   1.1161   9.8795   0.7004   9.8795   0.7004  ?   ?    31.378   1.1161  ?   ?       ?      ? 
1 1 1   -5   47   10 o   26.881   1.3371   7.2622   0.7188   7.2622   0.7188  ?   ?    26.881   1.3371  ?   ?       ?      ? 
1 1 1   -5   47   11 o   43.810   1.2341   19.277   1.0813   19.277   1.0813  ?   ?    43.810   1.2341  ?   ?       ?      ? 
1 1 1   -5   47   12 o   15.332   3.2081   2.4012   0.6645   2.0675   0.9923   3.0781   2.0122   13.854   3.5619   16.809   5.3368 -2.955385 6.416269 
1 1 1   -5   47   13 o   25.074   3.0093   7.2064   0.8341   8.0947   1.2626   5.4774   2.4576   28.226   2.2366   21.922   5.5876 6.303057 6.018581 
1 1 1   -5   47   14 f   19.370   3.0144   4.7247   0.7389   6.2054   1.0660   1.3793   2.4084   24.717   2.1564   14.023   5.6299 10.69396 6.028704 
1 1 1   -5   47   15 o   26.767   2.4080   6.8072   0.8055   5.2132   1.1889   10.156   2.4975   22.554   2.6356   30.980   4.0309 -8.426311 4.816094 
1 1 1   -5   47   16 o   19.383   3.1669   4.6636   0.7701   5.8798   1.0844   1.6835   2.6573   24.012   2.2581   14.754   5.9176 9.257353 6.333812 
1 1 1   -5   47   17 f   15.120   3.7890   2.2460   0.8675   1.9937   1.2349   2.8416   2.9153   13.544   4.1598   16.696   6.3343 -3.152181 7.578096 
1 1 1   -5   47   18 o   13.842   3.8074   1.0358   0.9547  -0.4762   1.3947   4.3162   3.0259   8.6240   3.8743   19.059   6.5555 -10.43513 7.614738 
1 1 1   -5   47   19 o   9.9781   3.3995  -1.8270   0.9872  -2.5190   1.4070  -0.1997   3.3085   6.5502   3.2051   13.406   5.9962 -6.855885 6.799017 
1 1 1   -5   47   20 o   11.757   3.7218   0.2590   0.8960   0.3410   1.1796   0.0000   3.7263   9.2655   3.8539   14.248   6.3683 -4.982361 7.443681 
1 1 1   -5   47   21 o   17.317   3.7971   3.3731   1.0042   4.1349   1.3609   1.2288   3.8308   19.368   3.6470   15.266   6.6611 4.101620 7.594134 
1 1 1   -5   47   22 o   15.775   4.4502   2.3723   1.1205   1.9231   1.4746   3.7939   4.6664   13.292   4.5758   18.258   7.6341 -4.965972 8.900401 
1 1 1   -5   47   23 o   15.799   4.1652   2.4967   1.1183   3.0106   1.4561   0.7956   4.8200   16.051   4.4046   15.548   7.0707 0.5030060 8.330395 
1 1 1   -5   47   24 o   13.981   3.6400   1.4824   1.0180   2.8262   1.3609  -2.5068   4.0397   15.575   4.2511   12.388   5.9098 3.187144 7.279969 
1 1 1   -5   47   25 o   15.615   4.3433   2.4906   1.0672   1.3701   1.4469   5.6402   4.0673   11.783   4.4648   19.446   7.4513 -7.662316 8.686532 
1 1 1   -5   47   26 f   11.757   3.4986  -0.1371   1.0657   1.7603   1.4285  -5.7108   4.1963   12.612   4.4876   10.901   5.3687 1.710879 6.997256 
1 1 1   -5   47   27 o   7.0090   3.4547  -3.2072   1.7480  -3.2072   1.7480  ?   ?    7.0090   3.4547  ?   ?       ?      ? 
1 1 1   -5   48    1 o   12.488   2.4107   1.6343   0.5806   1.6343   0.5806  ?   ?    12.488   2.4107  ?   ?       ?      ? 
1 1 1   -5   48    2 o   40.829   1.1098   16.724   0.9062   16.724   0.9062  ?   ?    40.829   1.1098  ?   ?       ?      ? 
1 1 1   -5   48    3 o   11.967   1.9767   1.4469   0.4731   1.4469   0.4731  ?   ?    11.967   1.9767  ?   ?       ?      ? 
1 1 1   -5   48    4 o   18.001   1.3482   3.2563   0.4854   3.2563   0.4854  ?   ?    18.001   1.3482  ?   ?       ?      ? 
1 1 1   -5   48    5 o   9.7592   2.1211   1.0015   0.4024   1.0015   0.4024  ?   ?    9.7592   2.1211  ?   ?       ?      ? 
1 1 1   -5   48    6 f   8.4706   3.7103  -0.1997   1.1981  -0.1997   1.1981  ?   ?    8.4706   3.7103  ?   ?       ?      ? 
1 1 1   -5   48    7 o   24.794   1.1089   6.1686   0.5499   6.1686   0.5499  ?   ?    24.794   1.1089  ?   ?       ?      ? 
1 1 1   -5   48    8 o   19.451   1.3424   3.8031   0.5222   3.8031   0.5222  ?   ?    19.451   1.3424  ?   ?       ?      ? 
1 1 1   -5   48    9 o   15.130   1.6244   2.3071   0.4915   2.3071   0.4915  ?   ?    15.130   1.6244  ?   ?       ?      ? 
1 1 1   -5   48   10 o   37.540   1.1988   14.156   0.9001   14.156   0.9001  ?   ?    37.540   1.1988  ?   ?       ?      ? 
1 1 1   -5   48   11 o   8.9263   3.0280   0.7680   0.6451   0.7680   0.6451  ?   ?    8.9263   3.0280  ?   ?       ?      ? 
1 1 1   -5   48   12 o   36.106   1.2422   13.105   0.8970   13.105   0.8970  ?   ?    36.106   1.2422  ?   ?       ?      ? 
1 1 1   -5   48   13 o   15.843   3.3343   2.6043   0.7005   2.4207   1.0076   3.0228   2.2979   14.966   3.4369   16.719   5.7148 -1.753386 6.668693 
1 1 1   -5   48   14 o   15.870   3.2590   2.7434   0.7656   3.4038   1.1028   1.2442   2.5037   17.855   3.2048   13.885   5.6758 3.970032 6.518037 
1 1 1   -5   48   15 o   11.067   3.1730   0.2222   0.7792   1.3824   1.0660  -2.9307   2.8969   11.623   3.8924   10.511   5.0121 1.112133 6.346032 
1 1 1   -5   48   16 o   10.426   3.3600  -0.5660   0.9499  -0.6820   1.4531  -0.3471   2.7433   8.5551   3.8884   12.296   5.4809 -3.740944 6.720078 
1 1 1   -5   48   17 o   12.986   3.3596   0.9612   0.8109   2.2088   1.0322  -3.6096   3.7816   14.159   3.6285   11.814   5.6553 2.345159 6.719289 
1 1 1   -5   48   18 o   11.965   3.4539   0.6047   0.8589   1.4684   1.1674  -1.8002   3.2502   11.949   4.0733   11.982   5.5791 -0.3296280E-01 6.907814 
1 1 1   -5   48   19 o   9.6516   3.2753  -1.6150   0.9873  -0.8018   1.3670  -3.7294   3.5543   8.0629   3.7005   11.240   5.4054 -3.177420 6.550685 
1 1 1   -5   48   20 o   11.997   3.5018   0.0380   1.0693   1.8524   1.5483  -4.0120   3.4560   13.216   4.6751   10.778   5.2149 2.437618 7.003640 
1 1 1   -5   48   21 o   13.122   4.6592   1.8340   1.5391   1.8340   1.5391  ?   ?    13.122   4.6592  ?   ?       ?      ? 
1 1 1   -5   48   22 o   12.562   4.7526   1.5790   1.6374   1.5790   1.6374  ?   ?    12.562   4.7526  ?   ?       ?      ? 
1 1 1   -5   48   23 o   11.764   3.6838  -0.3203   1.1568   1.1858   1.5821  -4.4175   4.3039   11.696   4.6081   11.831   5.7487 -0.1354084 7.367652 
1 1 1   -5   48   24 o   21.360   4.1132   5.8870   1.1366   6.0488   1.5514   5.4436   4.2516   23.633   3.2822   19.086   7.5433 4.546101 8.226460 
1 1 1   -5   48   25 o   20.949   4.0829   5.0842   1.6497   5.0842   1.6497  ?   ?    20.949   4.0829  ?   ?       ?      ? 
1 1 1   -5   48   26 o   12.389   3.7467   0.4045   1.2071   1.9046   1.6896  -3.3485   4.2271   13.004   4.8484   11.774   5.7135 1.229460 7.493393 
1 1 1   -5   49    1 o   15.352   1.7609   2.3777   0.5407   2.3777   0.5407  ?   ?    15.352   1.7609  ?   ?       ?      ? 
1 1 1   -5   49    2 o   34.265   1.0490   11.778   0.7188   11.778   0.7188  ?   ?    34.265   1.0490  ?   ?       ?      ? 
1 1 1   -5   49    3 o   35.272   0.9711   12.475   0.6851   12.475   0.6851  ?   ?    35.272   0.9711  ?   ?       ?      ? 
1 1 1   -5   49    4 o   20.175   1.5227   4.0980   0.6144   4.0980   0.6144  ?   ?    20.175   1.5227  ?   ?       ?      ? 
1 1 1   -5   49    5 o   10.430   4.4877   0.0430   1.6927   0.0430   1.6927  ?   ?    10.430   4.4877  ?   ?       ?      ? 
1 1 1   -5   49    6 o   38.032   2.7826   14.810   2.1166   14.810   2.1166  ?   ?    38.032   2.7826  ?   ?       ?      ? 
1 1 1   -5   49    7 o   7.5413   2.5846   0.5345   0.4700   0.5345   0.4700  ?   ?    7.5413   2.5846  ?   ?       ?      ? 
1 1 1   -5   49    8 f   6.2145   2.9100  -0.8509   0.9032  -0.8509   0.9032  ?   ?    6.2145   2.9100  ?   ?       ?      ? 
1 1 1   -5   49    9 o   19.925   1.3259   3.9936   0.5284   3.9936   0.5284  ?   ?    19.925   1.3259  ?   ?       ?      ? 
1 1 1   -5   49   10 o   22.322   1.3969   5.0166   0.6236   5.0166   0.6236  ?   ?    22.322   1.3969  ?   ?       ?      ? 
1 1 1   -5   49   11 o   7.1457   2.8242   0.3072   0.5960   0.3072   0.5960  ?   ?    7.1457   2.8242  ?   ?       ?      ? 
1 1 1   -5   49   12 o   9.4731   3.2236   0.8755   0.7311   0.8755   0.7311  ?   ?    9.4731   3.2236  ?   ?       ?      ? 
1 1 1   -5   49   13 f   14.085   3.1307   1.9681   0.7133   2.7371   1.0015   0.0645   2.4791   15.934   3.2552   12.236   5.3487 3.697163 6.261335 
1 1 1   -5   49   14 o   11.611   3.6266  -0.1510   0.9585  -1.0445   1.4008   1.7848   3.0351   7.9327   3.6817   15.289   6.2494 -7.356171 7.253265 
1 1 1   -5   49   15 o   9.3173   3.0571  -0.4389   0.6819  -0.2304   0.9155  -1.0476   2.6726   7.2183   3.1963   11.416   5.2121 -4.198022 6.114126 
1 1 1   -5   49   16 o   9.4967   3.1783  -1.7406   1.0361  -1.0076   1.6159  -3.0505   2.8877   8.6648   3.9956   10.329   4.9438 -1.663743 6.356603 
1 1 1   -5   49   17 o   21.080   3.5751   5.0677   0.9561   5.1179   1.4346   4.9674   2.8662   22.062   3.2513   20.098   6.3683 1.964575 7.150239 
1 1 1   -5   49   18 o   11.206   3.2704   0.2543   0.8324   1.3824   1.1397  -2.8017   3.0874   11.601   4.0200   10.811   5.1595 0.7900381 6.540748 
1 1 1   -5   49   19 o   13.341   3.7844   1.4485   0.9378   1.5974   1.3087   1.0721   3.3085   12.330   4.3043   14.353   6.2258 -2.022934 7.568882 
1 1 1   -5   49   20 o   11.052   3.5137   0.0290   0.9392   0.3072   1.3148  -0.6666   3.2870   9.4890   4.0139   12.616   5.7683 -3.126889 7.027409 
1 1 1   -5   49   21 o   13.788   4.5010   2.1903   1.4254   2.1903   1.4254  ?   ?    13.788   4.5010  ?   ?       ?      ? 
1 1 1   -5   49   22 o   9.8695   4.2272   0.2796   1.4899   0.2796   1.4899  ?   ?    9.8695   4.2272  ?   ?       ?      ? 
1 1 1   -5   49   23 o   13.606   4.6630   2.1412   1.5299   2.1412   1.5299  ?   ?    13.606   4.6630  ?   ?       ?      ? 
1 1 1   -5   49   24 f   16.375   4.3525   3.0187   1.0190   2.3839   1.3210   5.1610   4.4575   14.213   4.2897   18.538   7.5747 -4.324242 8.705059 
1 1 1   -5   49   25 o   8.3184   3.8865  -0.9861   1.5944  -0.9861   1.5944  ?   ?    8.3184   3.8865  ?   ?       ?      ? 
1 1 1   -5   50    1 o   20.134   1.5563   4.0858   0.6267   4.0858   0.6267  ?   ?    20.134   1.5563  ?   ?       ?      ? 
1 1 1   -5   50    2 o   15.771   1.6655   2.5098   0.5253   2.5098   0.5253  ?   ?    15.771   1.6655  ?   ?       ?      ? 
1 1 1   -5   50    3 o   22.353   1.6423   5.0411   0.7342   5.0411   0.7342  ?   ?    22.353   1.6423  ?   ?       ?      ? 
1 1 1   -5   50    4 o   13.413   4.9521   1.6527   1.7541   1.6527   1.7541  ?   ?    13.413   4.9521  ?   ?       ?      ? 
1 1 1   -5   50    5 o   12.756   4.9842   1.2472   1.8401   1.2472   1.8401  ?   ?    12.756   4.9842  ?   ?       ?      ? 
1 1 1   -5   50    6 o   12.474   5.0189   1.0015   1.9200   1.0015   1.9200  ?   ?    12.474   5.0189  ?   ?       ?      ? 
1 1 1   -5   50    7 f   17.871   4.9245   3.5850   1.8155   3.5850   1.8155  ?   ?    17.871   4.9245  ?   ?       ?      ? 
1 1 1   -5   50    8 o   13.832   5.1529   1.7725   1.9077   1.7725   1.9077  ?   ?    13.832   5.1529  ?   ?       ?      ? 
1 1 1   -5   50    9 o   34.198   1.1992   11.760   0.8202   11.760   0.8202  ?   ?    34.198   1.1992  ?   ?       ?      ? 
1 1 1   -5   50   10 o   4.8430   2.4009  -2.0060   0.8755  -2.0060   0.8755  ?   ?    4.8430   2.4009  ?   ?       ?      ? 
1 1 1   -5   50   11 o   13.002   2.3675   1.7818   0.5929   1.7818   0.5929  ?   ?    13.002   2.3675  ?   ?       ?      ? 
1 1 1   -5   50   12 o   7.9204   3.6414  -0.8448   1.3302  -0.8448   1.3302  ?   ?    7.9204   3.6414  ?   ?       ?      ? 
1 1 1   -5   50   13 o   23.200   1.8075   5.4651   0.8387   5.4651   0.8387  ?   ?    23.200   1.8075  ?   ?       ?      ? 
1 1 1   -5   50   14 o   10.597   3.1679   0.4028   0.7241   0.7588   1.0383  -0.4178   2.3931   9.7997   3.7620   11.394   5.0979 -1.594642 6.335708 
1 1 1   -5   50   15 o   26.876   2.9573   7.5297   0.8639   6.8966   1.2288   9.0286   2.9092   25.915   2.3708   27.837   5.4187 -1.922249 5.914673 
1 1 1   -5   50   16 o   11.698   3.5865   0.1321   0.8417  -0.8694   1.1735   2.6726   2.9768   7.2617   3.3701   16.133   6.3321 -8.871634 7.173059 
1 1 1   -5   50   17 o   15.539   3.7891   2.6185   0.9000   2.4515   1.3025   2.9921   2.9123   14.682   4.2140   16.395   6.2985 -1.712759 7.578187 
1 1 1   -5   50   18 o   32.233   2.9631   12.138   1.0606   13.544   1.6466   9.5938   2.9798   36.237   2.2720   28.229   5.4733 8.008064 5.926112 
1 1 1   -5   50   19 f   14.069   3.2797   1.6164   0.9555   3.4652   1.3978  -2.3777   3.0198   17.366   4.0876   10.772   5.1301 6.594782 6.559460 
1 1 1   -5   50   20 f   16.729   3.7580   3.2526   1.0701   4.2578   1.5145   0.8325   3.6465   19.255   4.0596   14.203   6.3253 5.051756 7.515980 
1 1 1   -5   50   21 o   8.4765   3.9505  -1.0752   1.6343  -1.0752   1.6343  ?   ?    8.4765   3.9505  ?   ?       ?      ? 
1 1 1   -5   50   22 o   10.399   4.2720   0.7250   1.4254   0.7250   1.4254  ?   ?    10.399   4.2720  ?   ?       ?      ? 
1 1 1   -5   50   23 o   10.267   4.5633  -0.0246   1.8893  -0.0246   1.8893  ?   ?    10.267   4.5633  ?   ?       ?      ? 
1 1 1   -5   51    1 o   15.497   1.8832   2.4330   0.5837   2.4330   0.5837  ?   ?    15.497   1.8832  ?   ?       ?      ? 
1 1 1   -5   51    2 o   17.946   1.9343   3.2655   0.6943   3.2655   0.6943  ?   ?    17.946   1.9343  ?   ?       ?      ? 
1 1 1   -5   51    3 o   11.272   4.7465   0.4209   1.8248   0.4209   1.8248  ?   ?    11.272   4.7465  ?   ?       ?      ? 
1 1 1   -5   51    4 o   14.152   4.5658   2.1473   1.4684   2.1473   1.4684  ?   ?    14.152   4.5658  ?   ?       ?      ? 
1 1 1   -5   51    5 o   20.178   5.1625   4.6571   2.0920   4.6571   2.0920  ?   ?    20.178   5.1625  ?   ?       ?      ? 
1 1 1   -5   51    6 o   6.4250   3.1801  -3.3208   1.5206  -3.3208   1.5206  ?   ?    6.4250   3.1801  ?   ?       ?      ? 
1 1 1   -5   51    7 o   27.955   4.0770   8.3558   2.2794   8.3558   2.2794  ?   ?    27.955   4.0770  ?   ?       ?      ? 
1 1 1   -5   51    8 o   23.563   4.4708   6.1778   2.0306   6.1778   2.0306  ?   ?    23.563   4.4708  ?   ?       ?      ? 
1 1 1   -5   51    9 o   14.571   5.3083   2.1504   2.0091   2.1504   2.0091  ?   ?    14.571   5.3083  ?   ?       ?      ? 
1 1 1   -5   51   10 o   8.2067   3.6737  -0.4024   1.2442  -0.4024   1.2442  ?   ?    8.2067   3.6737  ?   ?       ?      ? 
1 1 1   -5   51   11 o   6.9481   3.2743  -1.2165   1.1950  -1.2165   1.1950  ?   ?    6.9481   3.2743  ?   ?       ?      ? 
1 1 1   -5   51   12 o   31.019   1.3172   9.7014   0.8172   9.7014   0.8172  ?   ?    31.019   1.3172  ?   ?       ?      ? 
1 1 1   -5   51   13 o   21.485   1.9446   4.7002   0.8356   4.7002   0.8356  ?   ?    21.485   1.9446  ?   ?       ?      ? 
1 1 1   -5   51   14 o   10.362   3.9669   0.8909   1.1520   0.8909   1.1520  ?   ?    10.362   3.9669  ?   ?       ?      ? 
1 1 1   -5   51   15 o   14.831   3.8731   2.4760   1.1612   2.4760   1.1612  ?   ?    14.831   3.8731  ?   ?       ?      ? 
1 1 1   -5   51   16 o   12.331   4.1581   1.6343   1.2165   1.6343   1.2165  ?   ?    12.331   4.1581  ?   ?       ?      ? 
1 1 1   -5   51   17 o   25.724   3.4858   8.3690   0.8978   9.2529   1.2564   6.1563   3.1457   30.001   2.0940   21.447   6.6497 8.553307 6.971625 
1 1 1   -5   51   18 o   12.919   3.7945   0.5630   1.0284  -1.2288   1.5360   4.1933   3.1119   8.0076   3.7577   17.831   6.5934 -9.823639 7.589047 
1 1 1   -5   51   19 o   22.014   3.5096   5.2531   1.5452   5.2531   1.5452  ?   ?    22.014   3.5096  ?   ?       ?      ? 
1 1 1   -5   51   20 o   13.165   3.8097   1.0879   1.0167  -0.4147   1.5391   4.0120   2.9952   8.9309   4.0378   17.399   6.4616 -8.468059 7.619469 
1 1 1   -5   51   21 o   13.333   3.7370   1.2886   1.1159   2.4945   1.6128  -1.4193   3.6219   14.455   4.7878   12.212   5.7391 2.242632 7.473929 
1 1 1   -5   51   22 o   13.050   4.8412   1.8954   1.6804   1.8954   1.6804  ?   ?    13.050   4.8412  ?   ?       ?      ? 
1 1 1   -5   52    1 o   16.801   1.5176   2.8508   0.5100   2.8508   0.5100  ?   ?    16.801   1.5176  ?   ?       ?      ? 
1 1 1   -5   52    2 o   22.847   4.4201   5.8061   1.9476   5.8061   1.9476  ?   ?    22.847   4.4201  ?   ?       ?      ? 
1 1 1   -5   52    3 o   19.513   4.9872   4.3684   1.9538   4.3684   1.9538  ?   ?    19.513   4.9872  ?   ?       ?      ? 
1 1 1   -5   52    4 o   13.259   5.3010   1.3332   2.1228   1.3332   2.1228  ?   ?    13.259   5.3010  ?   ?       ?      ? 
1 1 1   -5   52    5 o   22.219   4.9408   5.6433   2.1381   5.6433   2.1381  ?   ?    22.219   4.9408  ?   ?       ?      ? 
1 1 1   -5   52    6 o   13.735   5.2131   1.7572   1.9753   1.7572   1.9753  ?   ?    13.735   5.2131  ?   ?       ?      ? 
1 1 1   -5   52    7 o   15.535   5.1945   2.6880   1.8985   2.6880   1.8985  ?   ?    15.535   5.1945  ?   ?       ?      ? 
1 1 1   -5   52    8 o   21.503   5.8168   5.5695   2.5620   5.5695   2.5620  ?   ?    21.503   5.8168  ?   ?       ?      ? 
1 1 1   -5   52    9 o   27.785   4.2180   8.3743   2.3439   8.3743   2.3439  ?   ?    27.785   4.2180  ?   ?       ?      ? 
1 1 1   -5   52   10 o   13.089   5.0340   1.5237   1.8616   1.5237   1.8616  ?   ?    13.089   5.0340  ?   ?       ?      ? 
1 1 1   -5   52   11 o   13.759   5.4911   1.5759   2.2733   1.5759   2.2733  ?   ?    13.759   5.4911  ?   ?       ?      ? 
1 1 1   -5   52   12 o   9.8854   2.8839   1.0445   0.6052   1.0445   0.6052  ?   ?    9.8854   2.8839  ?   ?       ?      ? 
1 1 1   -5   52   13 o   8.0185   3.6485  -0.5929   1.2872  -0.5929   1.2872  ?   ?    8.0185   3.6485  ?   ?       ?      ? 
1 1 1   -5   52   14 o   21.614   1.8761   4.7708   0.8110   4.7708   0.8110  ?   ?    21.614   1.8761  ?   ?       ?      ? 
1 1 1   -5   52   15 o   8.4996   3.8280  -0.4209   1.3701  -0.4209   1.3701  ?   ?    8.4996   3.8280  ?   ?       ?      ? 
1 1 1   -5   52   16 o   8.7625   3.9824  -0.5468   1.5237  -0.5468   1.5237  ?   ?    8.7625   3.9824  ?   ?       ?      ? 
1 1 1   -5   52   17 o   16.604   3.7604   3.1816   0.8828   3.1119   1.2319   3.3577   3.1150   16.546   3.8003   16.661   6.4900 -0.1147366 7.520856 
1 1 1   -5   52   18 o   10.164   3.0926   0.0658   0.8035   0.9001   1.2073  -1.5944   2.4023   10.352   4.0388   9.9756   4.6845 0.3765545 6.185150 
1 1 1   -5   52   19 o   8.2727   3.7574  -0.4731   1.3517  -0.4731   1.3517  ?   ?    8.2727   3.7574  ?   ?       ?      ? 
1 1 1   -5   52   20 o   8.4944   3.8637  -0.5069   1.4408  -0.5069   1.4408  ?   ?    8.4944   3.8637  ?   ?       ?      ? 
1 1 1   -5   52   21 o   12.758   4.4622   1.8708   1.4070   1.8708   1.4070  ?   ?    12.758   4.4622  ?   ?       ?      ? 
1 1 1   -5   53    1 o   16.520   5.2875   3.1304   1.9722   3.1304   1.9722  ?   ?    16.520   5.2875  ?   ?       ?      ? 
1 1 1   -5   53    2 o   20.864   5.1606   5.0811   2.1443   5.0811   2.1443  ?   ?    20.864   5.1606  ?   ?       ?      ? 
1 1 1   -5   53    3 o   12.922   5.1279   1.3302   1.9722   1.3302   1.9722  ?   ?    12.922   5.1279  ?   ?       ?      ? 
1 1 1   -5   53    4 f   14.520   4.7557   2.3194   1.5913   2.3194   1.5913  ?   ?    14.520   4.7557  ?   ?       ?      ? 
1 1 1   -5   53    5 o   15.323   4.4620   2.6388   1.4500   2.6388   1.4500  ?   ?    15.323   4.4620  ?   ?       ?      ? 
1 1 1   -5   53    6 o   25.089   2.9203   6.5495   1.4653   6.5495   1.4653  ?   ?    25.089   2.9203  ?   ?       ?      ? 
1 1 1   -5   53    7 f   9.1248   4.1503  -0.7281   1.6620  -0.7281   1.6620  ?   ?    9.1248   4.1503  ?   ?       ?      ? 
1 1 1   -5   53    8 o   17.809   5.1504   3.7202   1.9384   3.7202   1.9384  ?   ?    17.809   5.1504  ?   ?       ?      ? 
1 1 1   -5   53    9 o   8.2158   3.9082  -1.8186   1.7480  -1.8186   1.7480  ?   ?    8.2158   3.9082  ?   ?       ?      ? 
1 1 1   -5   53   10 o   22.925   5.1219   6.2208   2.2886   6.2208   2.2886  ?   ?    22.925   5.1219  ?   ?       ?      ? 
1 1 1   -5   53   11 o   26.360   5.1001   8.1838   2.5928   8.1838   2.5928  ?   ?    26.360   5.1001  ?   ?       ?      ? 
1 1 1   -5   53   12 f   9.0713   4.2493  -1.4131   1.9323  -1.4131   1.9323  ?   ?    9.0713   4.2493  ?   ?       ?      ? 
1 1 1   -5   53   13 o   14.015   2.1262   2.0214   0.5960   2.0214   0.5960  ?   ?    14.015   2.1262  ?   ?       ?      ? 
1 1 1   -5   53   14 o   8.9148   3.1762   0.7649   0.7158   0.7649   0.7158  ?   ?    8.9148   3.1762  ?   ?       ?      ? 
1 1 1   -5   53   15 o   8.2020   3.6661  -0.2918   1.2349  -0.2918   1.2349  ?   ?    8.2020   3.6661  ?   ?       ?      ? 
1 1 1   -5   53   16 o   11.614   3.9959   1.4408   1.1244   1.4408   1.1244  ?   ?    11.614   3.9959  ?   ?       ?      ? 
1 1 1   -5   53   17 o   14.147   4.2031   2.3409   1.2749   2.3409   1.2749  ?   ?    14.147   4.2031  ?   ?       ?      ? 
1 1 1   -5   53   18 o   9.9160   4.4096  -0.0952   1.7664  -0.0952   1.7664  ?   ?    9.9160   4.4096  ?   ?       ?      ? 
1 1 1   -5   53   19 o   13.331   4.2326   2.0797   1.2657   2.0797   1.2657  ?   ?    13.331   4.2326  ?   ?       ?      ? 
1 1 1   -5   54    1 o   15.586   5.0927   2.7679   1.8248   2.7679   1.8248  ?   ?    15.586   5.0927  ?   ?       ?      ? 
1 1 1   -5   54    2 o   19.135   5.0652   4.3069   1.9692   4.3069   1.9692  ?   ?    19.135   5.0652  ?   ?       ?      ? 
1 1 1   -5   54    3 o   7.7420   3.7472  -2.5682   1.7910  -2.5682   1.7910  ?   ?    7.7420   3.7472  ?   ?       ?      ? 
1 1 1   -5   54    4 o   13.911   5.2377   1.9354   1.9814   1.9354   1.9814  ?   ?    13.911   5.2377  ?   ?       ?      ? 
1 1 1   -5   54    5 o   9.9920   4.3892  -0.0645   1.6865  -0.0645   1.6865  ?   ?    9.9920   4.3892  ?   ?       ?      ? 
1 1 1   -5   54    6 o   24.140   4.7897   6.7492   2.2303   6.7492   2.2303  ?   ?    24.140   4.7897  ?   ?       ?      ? 
1 1 1   -5   54    7 o   11.809   4.6887   1.1182   1.6497   1.1182   1.6497  ?   ?    11.809   4.6887  ?   ?       ?      ? 
1 1 1   -5   54    8 f   6.5822   3.1508  -1.4408   1.1735  -1.4408   1.1735  ?   ?    6.5822   3.1508  ?   ?       ?      ? 
1 1 1   -5   54    9 f   18.132   5.7228   4.0581   2.3163   4.0581   2.3163  ?   ?    18.132   5.7228  ?   ?       ?      ? 
1 1 1   -5   54   10 f   21.288   5.5079   5.5880   2.3624   5.5880   2.3624  ?   ?    21.288   5.5079  ?   ?       ?      ? 
1 1 1   -5   54   11 o   15.658   5.9287   2.8293   2.5498   2.8293   2.5498  ?   ?    15.658   5.9287  ?   ?       ?      ? 
1 1 1   -5   54   12 o   9.1591   4.1719  -0.6113   1.6927  -0.6113   1.6927  ?   ?    9.1591   4.1719  ?   ?       ?      ? 
1 1 1   -5   54   13 o   12.431   5.3235   0.8049   2.3624   0.8049   2.3624  ?   ?    12.431   5.3235  ?   ?       ?      ? 
1 1 1   -5   54   14 o   6.4986   2.6538   0.1966   0.5468   0.1966   0.5468  ?   ?    6.4986   2.6538  ?   ?       ?      ? 
1 1 1   -5   54   15 o   7.0931   3.0428   0.0553   0.7741   0.0553   0.7741  ?   ?    7.0931   3.0428  ?   ?       ?      ? 
1 1 1   -5   54   16 o   9.8275   3.4782   0.9769   0.8571   0.9769   0.8571  ?   ?    9.8275   3.4782  ?   ?       ?      ? 
1 1 1   -5   54   17 o   14.354   5.6561   2.3071   2.3839   2.3071   2.3839  ?   ?    14.354   5.6561  ?   ?       ?      ? 
1 1 1   -5   54   18 o   14.463   5.9182   2.3562   2.7249   2.3562   2.7249  ?   ?    14.463   5.9182  ?   ?       ?      ? 
1 1 1   -5   55    1 o   11.517   4.9419   0.4639   2.0429   0.4639   2.0429  ?   ?    11.517   4.9419  ?   ?       ?      ? 
1 1 1   -5   55    2 o   8.6833   4.0239  -1.0445   1.6650  -1.0445   1.6650  ?   ?    8.6833   4.0239  ?   ?       ?      ? 
1 1 1   -5   55    3 o   7.1050   3.4872  -3.0044   1.6927  -3.0044   1.6927  ?   ?    7.1050   3.4872  ?   ?       ?      ? 
1 1 1   -5   55    4 o   9.9454   3.9739   0.6943   1.1919   0.6943   1.1919  ?   ?    9.9454   3.9739  ?   ?       ?      ? 
1 1 1   -5   55    5 o   19.484   5.2943   4.6172   2.1166   4.6172   2.1166  ?   ?    19.484   5.2943  ?   ?       ?      ? 
1 1 1   -5   55    6 o   11.658   5.0742   0.3471   2.2118   0.3471   2.2118  ?   ?    11.658   5.0742  ?   ?       ?      ? 
1 1 1   -5   55    7 o   24.489   4.5792   6.9673   2.1596   6.9673   2.1596  ?   ?    24.489   4.5792  ?   ?       ?      ? 
1 1 1   -5   55    8 o   11.473   4.9633   0.4608   2.0920   0.4608   2.0920  ?   ?    11.473   4.9633  ?   ?       ?      ? 
1 1 1   -5   55    9 o   16.135   5.5853   3.2041   2.1995   3.2041   2.1995  ?   ?    16.135   5.5853  ?   ?       ?      ? 
1 1 1   -5   55   10 o   13.805   5.8132   1.4653   2.7371   1.4653   2.7371  ?   ?    13.805   5.8132  ?   ?       ?      ? 
1 1 1   -5   55   11 o   19.219   4.7260   4.4022   1.8063   4.4022   1.8063  ?   ?    19.219   4.7260  ?   ?       ?      ? 
1 1 1   -5   55   12 o   17.117   5.5298   3.6987   2.1535   3.6987   2.1535  ?   ?    17.117   5.5298  ?   ?       ?      ? 
1 1 1   -5   55   13 o   11.013   5.0388  -0.5898   2.5129  -0.5898   2.5129  ?   ?    11.013   5.0388  ?   ?       ?      ? 
1 1 1   -5   55   14 o   17.663   5.3015   3.9567   2.0214   3.9567   2.0214  ?   ?    17.663   5.3015  ?   ?       ?      ? 
1 1 1   -5   55   15 o   12.290   5.3589   0.7373   2.4760   0.7373   2.4760  ?   ?    12.290   5.3589  ?   ?       ?      ? 
1 1 1   -5   55   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   56    1 o   13.230   5.1651   1.7357   1.9753   1.7357   1.9753  ?   ?    13.230   5.1651  ?   ?       ?      ? 
1 1 1   -5   56    2 o   10.710   4.7162   0.1075   1.9569   0.1075   1.9569  ?   ?    10.710   4.7162  ?   ?       ?      ? 
1 1 1   -5   56    3 o   9.1750   4.1202  -0.3318   1.5759  -0.3318   1.5759  ?   ?    9.1750   4.1202  ?   ?       ?      ? 
1 1 1   -5   56    4 o   14.348   5.3219   2.3132   2.0306   2.3132   2.0306  ?   ?    14.348   5.3219  ?   ?       ?      ? 
1 1 1   -5   56    5 o   12.586   5.0280   1.4100   1.9077   1.4100   1.9077  ?   ?    12.586   5.0280  ?   ?       ?      ? 
1 1 1   -5   56    6 o   17.689   5.4676   3.8984   2.1289   3.8984   2.1289  ?   ?    17.689   5.4676  ?   ?       ?      ? 
1 1 1   -5   56    7 o   15.698   5.6639   2.9184   2.2825   2.9184   2.2825  ?   ?    15.698   5.6639  ?   ?       ?      ? 
1 1 1   -5   56    8 o   14.184   5.3227   2.2057   2.0429   2.2057   2.0429  ?   ?    14.184   5.3227  ?   ?       ?      ? 
1 1 1   -5   56    9 o   14.132   5.4641   2.1658   2.1995   2.1658   2.1995  ?   ?    14.132   5.4641  ?   ?       ?      ? 
1 1 1   -5   56   10 o   14.411   5.9244   2.0859   2.7433   2.0859   2.7433  ?   ?    14.411   5.9244  ?   ?       ?      ? 
1 1 1   -5   56   11 o   18.640   6.1562   4.7063   2.6665   4.7063   2.6665  ?   ?    18.640   6.1562  ?   ?       ?      ? 
1 1 1   -5   56   12 o   12.811   5.4188   1.2165   2.3962   1.2165   2.3962  ?   ?    12.811   5.4188  ?   ?       ?      ? 
1 1 1   -5   56   13 o   9.7592   4.4504  -0.5437   1.9384  -0.5437   1.9384  ?   ?    9.7592   4.4504  ?   ?       ?      ? 
1 1 1   -5   56   14 o   11.807   4.9723   1.0230   2.0029   1.0230   2.0029  ?   ?    11.807   4.9723  ?   ?       ?      ? 
1 1 1   -5   57    1 o   13.049   5.5646   1.1090   2.5620   1.1090   2.5620  ?   ?    13.049   5.5646  ?   ?       ?      ? 
1 1 1   -5   57    2 o   12.294   5.1775   0.9923   2.1719   0.9923   2.1719  ?   ?    12.294   5.1775  ?   ?       ?      ? 
1 1 1   -5   57    3 o   10.157   4.4239   0.1905   1.6835   0.1905   1.6835  ?   ?    10.157   4.4239  ?   ?       ?      ? 
1 1 1   -5   57    4 o   10.306   4.7367  -0.7864   2.2487  -0.7864   2.2487  ?   ?    10.306   4.7367  ?   ?       ?      ? 
1 1 1   -5   57    5 o   19.547   5.3255   4.8323   2.1381   4.8323   2.1381  ?   ?    19.547   5.3255  ?   ?       ?      ? 
1 1 1   -5   57    6 o   11.820   4.7775   1.1735   1.7510   1.1735   1.7510  ?   ?    11.820   4.7775  ?   ?       ?      ? 
1 1 1   -5   57    7 o   15.844   5.8563   3.1304   2.4545   3.1304   2.4545  ?   ?    15.844   5.8563  ?   ?       ?      ? 
1 1 1   -5   57    8 o   10.899   4.7336   0.3901   1.9169   0.3901   1.9169  ?   ?    10.899   4.7336  ?   ?       ?      ? 
1 1 1   -5   57    9 o   12.853   5.2531   1.4807   2.1443   1.4807   2.1443  ?   ?    12.853   5.2531  ?   ?       ?      ? 
1 1 1   -5   57   10 o   13.576   5.1005   2.0767   1.8770   2.0767   1.8770  ?   ?    13.576   5.1005  ?   ?       ?      ? 
1 1 1   -5   57   11 o   12.895   5.3036   1.5514   2.1995   1.5514   2.1995  ?   ?    12.895   5.3036  ?   ?       ?      ? 
1 1 1   -5   58    1 o   15.328   6.1312   2.7341   2.8416   2.7341   2.8416  ?   ?    15.328   6.1312  ?   ?       ?      ? 
1 1 1   -5   58    2 o   10.344   4.8381  -1.2288   2.4791  -1.2288   2.4791  ?   ?    10.344   4.8381  ?   ?       ?      ? 
1 1 1   -5   58    3 o   11.536   5.0210   0.5222   2.1658   0.5222   2.1658  ?   ?    11.536   5.0210  ?   ?       ?      ? 
1 1 1   -5   58    4 o   9.5985   4.4795  -1.1336   2.1105  -1.1336   2.1105  ?   ?    9.5985   4.4795  ?   ?       ?      ? 
1 1 1   -5   58    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   58    6 o   7.7323   3.6928  -1.6097   1.5882  -1.6097   1.5882  ?   ?    7.7323   3.6928  ?   ?       ?      ? 
1 1 1   -5   58    7 o   9.0092   4.3042  -1.9139   2.1627  -1.9139   2.1627  ?   ?    9.0092   4.3042  ?   ?       ?      ? 
1 1 1   -5   58    8 o   10.214   4.8128  -1.4746   2.5805  -1.4746   2.5805  ?   ?    10.214   4.8128  ?   ?       ?      ? 
1 1 1   -4    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0    4 f  142.606   1.9557  203.501   5.5757  203.501   5.5757  203.501   5.5757  142.606   1.9557  142.606   1.9557 0.000000 0.000000 
1 1 1   -4    0    5 o   90.235   1.4767   81.494   2.6634   81.494   2.6634   81.494   2.6634   90.235   1.4767   90.235   1.4767 0.000000 0.000000 
1 1 1   -4    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0    7 o  181.469   2.5573  329.567   9.2774  329.567   9.2774  329.567   9.2774  181.469   2.5573  181.469   2.5573 0.000000 0.000000 
1 1 1   -4    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0    9 f  144.118   2.2020  207.867   6.3437  207.867   6.3437  207.867   6.3437  144.118   2.2020  144.118   2.2020 0.000000 0.000000 
1 1 1   -4    0   10 f  524.380   8.8664  2755.67   92.928  2755.67   92.928  2755.67   92.928  524.380   8.8664  524.380   8.8664 0.000000 0.000000 
1 1 1   -4    0   11 o  117.187   1.8544  137.438   4.3438  137.438   4.3438  137.438   4.3438  117.187   1.8544  117.187   1.8544 0.000000 0.000000 
1 1 1   -4    0   12 o  107.541   1.8823  115.762   4.0458  115.762   4.0458  115.762   4.0458  107.541   1.8823  107.541   1.8823 0.000000 0.000000 
1 1 1   -4    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0   15 o  181.426   4.0514  329.727   14.684  329.727   14.684  329.727   14.684  181.426   4.0514  181.426   4.0514 0.000000 0.000000 
1 1 1   -4    0   16 o  176.430   2.5407  311.507   8.9610  311.507   8.9610  311.507   8.9610  176.430   2.5407  176.430   2.5407 0.000000 0.000000 
1 1 1   -4    0   17 o   45.526   1.3895   20.785   1.2626   20.785   1.2626   20.785   1.2626   45.526   1.3895   45.526   1.3895 0.000000 0.000000 
1 1 1   -4    0   18 o  118.128   1.9099  139.668   4.5097  139.668   4.5097  139.668   4.5097  118.128   1.9099  118.128   1.9099 0.000000 0.000000 
1 1 1   -4    0   19 o  301.356   3.8307  909.148   23.080  909.148   23.080  909.148   23.080  301.356   3.8307  301.356   3.8307 0.000000 0.000000 
1 1 1   -4    0   20 o  291.537   4.2654  851.330   24.859  851.330   24.859  851.330   24.859  291.537   4.2654  291.537   4.2654 0.000000 0.000000 
1 1 1   -4    0   21 o   10.141   4.2667   1.4561   0.8663   1.4561   0.8663   1.4561   0.8663   10.141   4.2667   10.141   4.2667 0.000000 0.000000 
1 1 1   -4    0   22 o  369.886   4.5961  1370.85   33.989  1370.85   33.989  1370.85   33.989  369.886   4.5961  369.886   4.5961 0.000000 0.000000 
1 1 1   -4    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0   24 o   40.780   2.4247   16.813   1.9630   16.813   1.9630   16.813   1.9630   40.780   2.4247   40.780   2.4247 0.000000 0.000000 
1 1 1   -4    0   25 o   95.752   1.8688   91.819   3.5758   91.819   3.5758   91.819   3.5758   95.752   1.8688   95.752   1.8688 0.000000 0.000000 
1 1 1   -4    0   26 o   26.732   2.4760   7.3329   1.3025   7.3329   1.3025   7.3329   1.3025   26.732   2.4760   26.732   2.4760 0.000000 0.000000 
1 1 1   -4    0   27 o  290.570   3.9562  846.636   22.982  846.636   22.982  846.636   22.982  290.570   3.9562  290.570   3.9562 0.000000 0.000000 
1 1 1   -4    0   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0   29 o   5.1041   3.4862  -0.5253   1.0537  -0.5253   1.0537  -0.5253   1.0537   5.1041   3.4862   5.1041   3.4862 0.000000 0.000000 
1 1 1   -4    0   30 o   28.828   2.1827   8.4664   1.2442   8.4664   1.2442   8.4664   1.2442   28.828   2.1827   28.828   2.1827 0.000000 0.000000 
1 1 1   -4    0   31 o  253.847   3.6043  648.308   18.291  648.308   18.291  648.308   18.291  253.847   3.6043  253.847   3.6043 0.000000 0.000000 
1 1 1   -4    0   32 o   22.012   3.3136   5.0903   1.3916   5.0903   1.3916   5.0903   1.3916   22.012   3.3136   22.012   3.3136 0.000000 0.000000 
1 1 1   -4    0   33 o   11.750   5.0975   1.9968   1.2288   1.9968   1.2288   1.9968   1.2288   11.750   5.0975   11.750   5.0975 0.000000 0.000000 
1 1 1   -4    0   34 o   10.310   5.6531   1.5483   1.6466   1.5483   1.6466   1.5483   1.6466   10.310   5.6531   10.310   5.6531 0.000000 0.000000 
1 1 1   -4    0   35 o   66.458   1.5156   44.326   2.0122   44.326   2.0122   44.326   2.0122   66.458   1.5156   66.458   1.5156 0.000000 0.000000 
1 1 1   -4    0   36 o   67.307   1.9020   45.595   2.5559   45.595   2.5559   45.595   2.5559   67.307   1.9020   67.307   1.9020 0.000000 0.000000 
1 1 1   -4    0   37 o   82.267   1.8880   68.122   3.1027   68.122   3.1027   68.122   3.1027   82.267   1.8880   82.267   1.8880 0.000000 0.000000 
1 1 1   -4    0   38 f   39.726   2.3683   16.088   1.8678   16.088   1.8678   16.088   1.8678   39.726   2.3683   39.726   2.3683 0.000000 0.000000 
1 1 1   -4    0   39 o   32.480   2.7525   10.921   1.7633   10.921   1.7633   10.921   1.7633   32.480   2.7525   32.480   2.7525 0.000000 0.000000 
1 1 1   -4    0   40 o   30.753   2.9469   9.8949   1.7818   9.8949   1.7818   9.8949   1.7818   30.753   2.9469   30.753   2.9469 0.000000 0.000000 
1 1 1   -4    0   41 o   72.356   2.0500   53.026   2.9614   53.026   2.9614   53.026   2.9614   72.356   2.0500   72.356   2.0500 0.000000 0.000000 
1 1 1   -4    0   42 o   8.5567   5.6124   0.2089   2.3132   0.2089   2.3132   0.2089   2.3132   8.5567   5.6124   8.5567   5.6124 0.000000 0.000000 
1 1 1   -4    0   43 o   5.4457   3.9781  -3.8922   2.2641  -3.8922   2.2641  -3.8922   2.2641   5.4457   3.9781   5.4457   3.9781 0.000000 0.000000 
1 1 1   -4    0   44 o   39.546   3.0700   16.490   2.3992   16.490   2.3992   16.490   2.3992   39.546   3.0700   39.546   3.0700 0.000000 0.000000 
1 1 1   -4    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    1    2 o  105.279   1.1812  110.092   1.7472  123.983   3.8339   98.461   3.2102  111.339   1.7217   99.220   1.6177 12.11831 2.362488 
1 1 1   -4    1    3 o   95.335   1.4304   68.200   1.3240  149.941   6.3283   46.575   1.6742  122.428   2.5845   68.243   1.2267 54.18489 2.860849 
1 1 1   -4    1    4 o  229.937   2.9640  528.980   13.630  528.980   13.630  ?   ?   229.937   2.9640  ?   ?       ?      ? 
1 1 1   -4    1    5 o  420.621   5.0982  1771.98   42.888  1771.98   42.888  ?   ?   420.621   5.0982  ?   ?       ?      ? 
1 1 1   -4    1    6 o  186.683   1.8657  348.241   4.9198  364.370   10.224  333.281   9.4833  190.843   2.6785  182.523   2.5978 8.320648 3.731391 
1 1 1   -4    1    7 o  282.978   2.5667  799.912   10.251  760.421   19.566  843.377   21.535  275.659   3.5489  290.296   3.7091 -14.63742 5.133405 
1 1 1   -4    1    8 o  408.861   4.2903  1677.26   24.006  1692.39   41.967  1657.03   56.092  411.125   5.1039  406.596   6.8977 4.529541 8.580668 
1 1 1   -4    1    9 o  329.285   4.2476   0.0000   0.0000  ?   ?   1085.07   27.974  ?   ?   329.285   4.2476      ?      ? 
1 1 1   -4    1   10 o  158.801   1.6324  252.238   3.6657  248.187   7.3329  256.288   7.3298  157.525   2.3275  160.076   2.2895 -2.550613 3.264813 
1 1 1   -4    1   11 f  138.580   1.5519  192.084   3.0382  179.223   5.9812  205.360   6.1747  133.865   2.2340  143.294   2.1546 -9.429565 3.103710 
1 1 1   -4    1   12 f  546.835   9.5651   0.0000   0.0000  ?   ?   2997.49  104.611  ?   ?   546.835   9.5651      ?      ? 
1 1 1   -4    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    1   15 o  158.376   1.7764  250.345   3.9705  273.961   8.3251  228.812   7.5909  165.502   2.5151  151.251   2.5094 14.25096 3.552852 
1 1 1   -4    1   16 o  178.325   1.9241  317.964   4.8389  320.901   10.144  315.285   9.2529  179.110   2.8317  177.540   2.6059 1.569977 3.848250 
1 1 1   -4    1   17 f  429.031   3.8507  1842.76   23.327  1821.47   45.029  1865.65   48.399  426.480   5.2792  431.582   5.6072 -5.101288 7.701332 
1 1 1   -4    1   18 o  113.954   1.4477  129.755   2.3308  138.203   4.8169  121.835   4.5158  117.544   2.0490  110.365   2.0459 7.179703 2.895493 
1 1 1   -4    1   19 o  431.957   3.7393  1849.23   22.523  1657.26   40.034  2096.14   51.490  406.683   4.9220  457.231   5.6306 -50.54779 7.478651 
1 1 1   -4    1   20 o  276.438   2.7692  757.218   10.700  866.076   24.223  671.084   19.166  294.018   4.1192  258.858   3.7021 35.15982 5.538364 
1 1 1   -4    1   21 o  184.725   1.8602  341.134   4.8526  369.365   10.052  314.784   9.3819  192.107   2.6161  177.344   2.6451 14.76233 3.720320 
1 1 1   -4    1   22 o  205.611   2.0294  423.119   5.8991  433.278   12.033  413.350   11.572  208.029   2.8922  203.192   2.8476 4.836609 4.058743 
1 1 1   -4    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    1   24 f  179.050   1.9648  320.089   4.9589  301.919   9.3481  340.617   10.562  173.660   2.6915  184.440   2.8631 -10.78020 3.929580 
1 1 1   -4    1   25 o  123.096   1.4574  149.902   2.4733  138.750   4.2854  165.123   5.8491  117.755   1.8196  128.438   2.2770 -10.68205 2.914768 
1 1 1   -4    1   26 o   86.681   1.4265   74.705   1.7282   80.843   3.8769   69.768   3.1181   89.867   2.1570   83.495   1.8672 6.371323 2.852921 
1 1 1   -4    1   27 o  112.750   1.4123  127.007   2.2459  121.074   4.2609  133.620   4.7493  109.975   1.9372  115.525   2.0555 -5.549873 2.824522 
1 1 1   -4    1   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    1   29 o   85.277   1.2340   72.946   1.4795   74.640   2.8078   71.058   3.1273   86.335   1.6261   84.220   1.8566 2.114754 2.468055 
1 1 1   -4    1   30 o   73.749   1.1961   54.448   1.2446   55.794   2.6081   53.219   2.3808   74.615   1.7477   72.883   1.6333 1.731819 2.392109 
1 1 1   -4    1   31 o  116.920   1.4497  135.319   2.3356  123.485   4.0305  151.628   5.5542  110.969   1.8160  122.872   2.2602 -11.90269 2.899354 
1 1 1   -4    1   32 o   58.386   1.2363   34.210   1.0198   36.243   2.0552   32.207   2.0244   60.113   1.7094   56.659   1.7865 3.454102 2.472620 
1 1 1   -4    1   33 o   83.912   1.3429   70.534   1.5840   68.072   2.9491   73.390   3.4222   82.354   1.7905   85.471   2.0020 -3.116776 2.685863 
1 1 1   -4    1   34 f  166.496   1.9777  280.816   4.6360  269.863   9.6553  290.934   8.9180  163.258   2.9571  169.733   2.6271 -6.474625 3.955463 
1 1 1   -4    1   35 o   27.968   1.6355   7.8177   0.6408   9.4003   1.4254   6.5249   1.1643   30.511   2.3359   25.425   2.2897 5.086369 3.270910 
1 1 1   -4    1   36 o   24.899   1.9843   6.2774   0.6929   5.8829   1.2687   6.7523   1.5268   24.067   2.6358   25.731   2.9668 -1.664228 3.968550 
1 1 1   -4    1   37 o   24.140   2.7915   6.1657   0.9289   5.9812   1.9261   6.3375   1.7940   23.555   4.2435   24.724   3.6281 -1.168970 5.583041 
1 1 1   -4    1   38 o   9.3228   3.0002  -0.6450   0.7650  -0.1997   2.1166  -0.8970   1.1981   11.227   4.9244   7.4191   3.4285 3.807409 6.000395 
1 1 1   -4    1   39 o   20.631   3.0803   4.6291   0.8520   4.0581   1.4776   5.4067   2.0122   19.271   3.9696   21.991   4.7113 -2.719576 6.160687 
1 1 1   -4    1   40 o   19.691   2.9965   4.2718   0.8024   3.5635   1.4438   5.1579   1.8063   17.886   4.1186   21.496   4.3536 -3.609352 5.993066 
1 1 1   -4    1   41 o   8.8106   2.8267  -0.6445   0.7414  -0.0768   1.7050  -1.0813   1.3117   10.089   4.4225   7.5327   3.5217 2.555895 5.653380 
1 1 1   -4    1   42 o   48.704   1.6100   24.813   1.0807   21.126   2.3224   28.023   2.0214   45.062   2.5770   52.346   1.9308 -7.284481 3.220035 
1 1 1   -4    1   43 o   43.724   1.9858   20.409   1.1976   22.853   2.2395   17.599   2.5743   46.887   2.3882   40.560   3.1735 6.326481 3.971678 
1 1 1   -4    1   44 o   56.080   1.7269   33.203   1.3508   37.325   2.6112   28.785   2.7986   59.977   2.1768   52.183   2.6815 7.793579 3.453856 
1 1 1   -4    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2    5 o   58.456   0.8580   33.303   0.6866   28.422   1.1551   40.455   1.6927   53.311   1.0833   63.601   1.3307 -10.29044 1.715920 
1 1 1   -4    2    6 o  323.911   3.0314  1049.18   13.872  1002.68   26.788  1099.12   28.769  316.481   4.2321  331.342   4.3413 -14.86105 6.062851 
1 1 1   -4    2    7 o  173.654   1.7222  301.643   4.2292  297.885   8.4050  305.449   8.5125  172.565   2.4353  174.742   2.4357 -2.176956 3.444350 
1 1 1   -4    2    8 f  264.867   2.5322  702.385   9.4705  715.745   18.481  688.343   19.424  267.458   3.4550  262.277   3.7030 5.180878 5.064481 
1 1 1   -4    2    9 f  503.882   8.4542  2546.07   85.199  2546.07   85.199  ?   ?   503.882   8.4542  ?   ?       ?      ? 
1 1 1   -4    2   10 o  444.264   5.5360  1975.66   49.189  1975.66   49.189  ?   ?   444.264   5.5360  ?   ?       ?      ? 
1 1 1   -4    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2   12 o  299.619   2.9121  893.029   12.273  806.335   22.724  994.842   26.686  283.901   4.0020  315.337   4.2314 -31.43631 5.824185 
1 1 1   -4    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2   14 o  319.268   2.9064  1015.65   13.072  1112.81   28.050  930.861   24.481  333.505   4.2054  305.031   4.0128 28.47388 5.812763 
1 1 1   -4    2   15 o  723.838   11.896  5261.90  172.216  5261.90  172.216  ?   ?   723.838   11.896  ?   ?       ?      ? 
1 1 1   -4    2   16 o  464.422   3.9692  2155.49   26.018  2045.78   49.647  2276.29   54.666  452.041   5.4914  476.803   5.7326 -24.76239 7.938363 
1 1 1   -4    2   17 o  340.519   2.9399  1154.35   14.069  1260.98   30.738  1064.35   25.943  354.929   4.3302  326.110   3.9777 28.81940 5.879838 
1 1 1   -4    2   18 o  433.202   5.0852   0.0000   0.0000  ?   ?   1879.73   44.059  ?   ?   433.202   5.0852      ?      ? 
1 1 1   -4    2   19 o  293.746   2.8662  860.084   11.823  922.616   25.869  807.450   21.774  303.512   4.2617  283.980   3.8338 19.53259 5.732328 
1 1 1   -4    2   20 o   99.156   1.4891   97.422   2.0605   88.578   3.6803  108.672   4.6817   94.096   1.9556  104.217   2.2461 -10.12080 2.978167 
1 1 1   -4    2   21 o  180.503   1.8867  321.003   4.7200  372.154   11.090  283.100   8.2176  192.813   2.8758  168.193   2.4429 24.62015 3.773348 
1 1 1   -4    2   22 o  171.875   1.7719  295.702   4.3057  297.799   8.5217  293.560   8.7030  172.493   2.4702  171.257   2.5409 1.236511 3.543723 
1 1 1   -4    2   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2   24 o   76.276   1.2064   58.248   1.2994   54.043   2.5774   62.524   2.6204   73.496   1.7534   79.055   1.6573 -5.559395 2.412733 
1 1 1   -4    2   25 o   90.870   1.2925   82.185   1.6515   95.917   3.5635   70.324   3.0781   97.907   1.8199   83.833   1.8359 14.07377 2.585021 
1 1 1   -4    2   26 o   81.189   1.1650   62.615   1.2753   89.724   3.3362   45.840   2.0644   94.690   1.7616   67.688   1.5249 27.00208 2.329966 
1 1 1   -4    2   27 o   69.628   1.2500   48.746   1.2230   43.708   2.4945   53.591   2.3992   66.079   1.8875   73.178   1.6393 -7.099060 2.499992 
1 1 1   -4    2   28 o  300.838   5.0720  914.509   30.517  914.509   30.517  ?   ?   300.838   5.0720  ?   ?       ?      ? 
1 1 1   -4    2   29 o   75.623   1.2211   56.769   1.2894   62.945   2.9184   51.880   2.3101   79.267   1.8409   71.979   1.6047 7.288368 2.442121 
1 1 1   -4    2   30 o   67.732   1.2546   45.865   1.1945   44.237   2.2241   47.754   2.5805   66.445   1.6737   69.019   1.8694 -2.574272 2.509131 
1 1 1   -4    2   31 o  132.215   1.4945  175.441   2.7934  182.722   5.6709  168.373   5.5050  134.921   2.1016  129.510   2.1253 5.411545 2.988911 
1 1 1   -4    2   32 o  128.732   1.6216  166.180   2.9410  158.067   5.5296  175.399   6.2822  125.411   2.2046  132.054   2.3787 -6.642929 3.243189 
1 1 1   -4    2   33 o   41.111   1.2998   16.811   0.7336   15.891   1.2657   18.079   1.7449   39.806   1.5898   42.415   2.0569 -2.609467 2.599678 
1 1 1   -4    2   34 o   55.431   1.3417   30.851   1.0486   31.617   2.2118   30.161   1.9937   56.073   1.9723   54.789   1.8195 1.283798 2.683348 
1 1 1   -4    2   35 o   15.691   3.0130   2.5926   0.6688   2.8662   1.6005   2.3962   1.1489   16.385   4.6612   14.997   3.8192 1.388100 6.026010 
1 1 1   -4    2   36 o   69.115   1.4108   47.601   1.3550   42.790   2.3839   53.938   3.1396   65.168   1.8290   73.062   2.1486 -7.894264 2.821645 
1 1 1   -4    2   37 o   76.633   1.3742   59.319   1.4876   60.349   3.0751   58.353   2.8815   77.258   1.9901   76.008   1.8956 1.250214 2.748407 
1 1 1   -4    2   38 o   13.828   3.4501   1.8355   0.8422   2.4883   1.8340   1.2810   1.5575   15.345   5.1055   12.311   4.6418 3.034643 6.900167 
1 1 1   -4    2   39 o   19.238   3.1980   4.1287   0.8487   4.1871   1.5514   4.0581   1.8739   19.527   4.1025   18.948   4.9070 0.5786572 6.396070 
1 1 1   -4    2   40 o   11.866   3.0614   1.3142   0.6750   1.0015   1.3609   1.6220   1.3394   11.144   4.3003   12.587   4.3583 -1.443096 6.122704 
1 1 1   -4    2   41 o   24.089   2.4861   6.2107   0.8156   7.8551   1.7510   4.7770   1.5268   27.332   3.2033   20.847   3.8029 6.484928 4.972240 
1 1 1   -4    2   42 o   45.901   1.8814   22.081   1.2118   19.298   2.4453   24.816   2.4023   42.879   2.8514   48.924   2.4552 -6.044590 3.762745 
1 1 1   -4    2   43 o   13.633   3.4423   1.6588   0.9759  -0.5100   2.3163   3.2379   1.6865   10.821   4.9160   16.444   4.8198 -5.622770 6.884585 
1 1 1   -4    2   44 o   38.291   2.0639   15.733   1.1072   17.701   2.1842   13.710   2.2456   40.931   2.6681   35.650   3.1496 5.281410 4.127790 
1 1 1   -4    3    1 o  262.305   2.8483  696.987   10.208  630.945   23.200  748.879   18.229  251.038   4.6208  273.573   3.3317 -22.53470 5.696638 
1 1 1   -4    3    2 o  160.530   1.5405  257.798   3.4962  260.042   6.9120  255.501   7.0748  161.237   2.1434  159.822   2.2133 1.415192 3.081094 
1 1 1   -4    3    3 o   95.179   1.3241   92.526   1.5640   84.074   4.2824   97.388   2.4637   91.678   2.3356   98.681   1.2483 -7.003426 2.648235 
1 1 1   -4    3    4 o  273.723   2.8322  756.039   10.136  777.268   16.672  723.118   25.854  278.721   2.9908  268.724   4.8105 9.996979 5.664401 
1 1 1   -4    3    5 o  223.875   2.0786  501.142   6.5735  513.008   13.606  490.051   12.718  226.435   3.0044  221.316   2.8733 5.119293 4.157164 
1 1 1   -4    3    6 o  206.551   2.0391  426.782   5.9557  418.477   11.763  435.299   12.064  204.517   2.8757  208.586   2.8918 -4.069595 4.078265 
1 1 1   -4    3    7 o  143.249   1.5313  199.473   3.0128  163.301   5.0872  252.005   7.3882  127.776   1.9907  158.723   2.3274 -30.94774 3.062594 
1 1 1   -4    3    8 o  287.685   2.5454  820.699   10.243  918.622   23.040  742.321   18.441  302.987   3.8021  272.384   3.3852 30.60327 5.090728 
1 1 1   -4    3    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    3   10 o  362.722   3.2345  1316.58   16.589  1312.63   33.525  1320.46   32.837  362.180   4.6282  363.264   4.5197 -1.084351 6.468956 
1 1 1   -4    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    3   12 o  598.315   6.2745  3546.88   49.584  3401.59   80.763  3777.94  128.440  582.864   6.9281  613.766   10.463 -30.90259 12.54906 
1 1 1   -4    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    3   14 o  280.638   2.5766  782.612   10.124  852.909   22.567  725.415   18.361  291.984   3.8644  269.291   3.4092 22.69333 5.153273 
1 1 1   -4    3   15 o   69.816   1.1652   47.775   1.1298   60.067   2.6450   38.609   1.9722   77.499   1.7065   62.134   1.5871 15.36566 2.330415 
1 1 1   -4    3   16 o  445.599   3.8829  1988.11   24.447  1994.72   47.779  1981.19   50.061  446.371   5.3519  444.827   5.6270 1.543549 7.765738 
1 1 1   -4    3   17 o  260.419   2.4947  678.627   9.1875  677.197   18.328  680.063   18.423  260.144   3.5226  260.694   3.5334 -0.5494385 4.989343 
1 1 1   -4    3   18 o  320.725   2.8867  1023.32   13.006  931.276   23.900  1133.20   28.533  305.016   3.9179  336.434   4.2405 -31.41757 5.773310 
1 1 1   -4    3   19 o  360.313   3.3596  1293.86   17.007  1409.24   37.208  1196.73   31.325  374.997   4.9611  345.629   4.5316 29.36716 6.719239 
1 1 1   -4    3   20 o  353.869   3.3703  1246.50   16.734  1385.54   36.999  1131.70   30.551  371.716   4.9768  336.021   4.5460 35.69470 6.740521 
1 1 1   -4    3   21 o  105.928   1.3713  112.302   2.0448  113.025   3.8830  111.498   4.3192  106.291   1.8266  105.565   2.0458 0.7260208 2.742562 
1 1 1   -4    3   22 o  122.381   1.4393  149.699   2.4885  142.132   4.8138  157.796   5.1517  119.184   2.0195  125.579   2.0512 -6.394737 2.878501 
1 1 1   -4    3   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    3   24 o  332.022   3.0035  1105.62   14.102  1122.63   28.235  1088.65   28.173  334.580   4.2194  329.465   4.2756 5.115387 6.007036 
1 1 1   -4    3   25 o  114.053   1.4446  129.946   2.3258  141.447   4.8599  119.390   4.4605  118.884   2.0440  109.223   2.0420 9.661819 2.889176 
1 1 1   -4    3   26 o  105.449   1.3159  111.106   1.9595  117.590   4.0919  105.148   3.7601  108.396   1.8875  102.503   1.8341 5.892395 2.631863 
1 1 1   -4    3   27 o   95.752   1.3410   91.782   1.8150   91.945   3.5697   91.613   3.6925   95.840   1.8623   95.663   1.9300 0.1766052 2.681963 
1 1 1   -4    3   28 o   35.851   1.7259   13.998   0.7755   18.991   1.4162   7.9534   1.7142   43.555   1.6258   28.148   3.0450 15.40728 3.451808 
1 1 1   -4    3   29 o   90.047   1.3376   81.186   1.7014   87.368   3.4990   75.335   3.3116   93.383   1.8735   86.711   1.9096 6.672050 2.675128 
1 1 1   -4    3   30 o  107.302   1.3755  114.936   2.0637  109.744   3.7478  121.298   4.5926  104.640   1.7908  109.965   2.0882 -5.325508 2.750951 
1 1 1   -4    3   31 o  129.399   1.5006  167.794   2.7415  154.958   5.2623  181.755   5.7231  124.243   2.1178  134.555   2.1267 -10.31240 3.001286 
1 1 1   -4    3   32 o   55.645   1.3430   31.098   1.0510   30.791   2.2303   31.371   1.9876   55.372   2.0139   55.918   1.7772 -0.5456581 2.685934 
1 1 1   -4    3   33 o   64.241   1.1910   41.385   1.0814   42.550   2.2180   40.277   2.1105   65.121   1.7030   63.362   1.6654 1.758785 2.381952 
1 1 1   -4    3   34 o   86.173   1.3733   73.445   1.6414   64.063   2.8600   86.080   3.8523   79.855   1.7908   92.491   2.0825 -12.63554 2.746587 
1 1 1   -4    3   35 f   67.016   1.3312   45.185   1.2567   45.506   2.6542   44.897   2.3869   67.220   1.9743   66.812   1.7863 0.4081497 2.662448 
1 1 1   -4    3   36 o   29.956   2.1824   9.0676   0.9152   7.5080   1.6558   10.995   2.0459   27.114   3.0534   32.797   3.1191 -5.682566 4.364861 
1 1 1   -4    3   37 f   45.373   1.4788   20.672   0.9362   15.947   1.7111   26.382   2.0675   39.676   2.1564   51.071   2.0241 -11.39566 2.957510 
1 1 1   -4    3   38 o   20.272   2.9489   4.6799   0.8284   6.5679   1.5391   2.4791   1.7940   25.253   3.0473   15.291   5.0496 9.962289 5.897834 
1 1 1   -4    3   39 o   15.340   2.8143   2.2571   0.7586  -0.1720   1.4346   4.9828   1.6097   9.2564   4.0572   21.424   3.9011 -12.16787 5.628509 
1 1 1   -4    3   40 o   16.929   3.2540   3.2623   0.8167   2.4791   1.6988   3.9875   1.5729   14.989   4.9138   18.869   4.2673 -3.880009 6.508053 
1 1 1   -4    3   41 o   15.577   3.6014   2.4988   1.0364   0.4884   2.2272   4.2486   1.9384   12.078   5.1706   19.075   5.0146 -6.997243 7.202839 
1 1 1   -4    3   42 o   41.067   1.7747   17.514   1.0304   17.661   2.0951   17.372   2.0275   41.217   2.5415   40.917   2.4776 0.2996101 3.549341 
1 1 1   -4    3   43 o   13.646   3.3889   1.6326   0.9120  -0.2365   1.6896   3.8246   1.9814   9.6439   4.3000   17.649   5.2391 -8.005192 6.777769 
1 1 1   -4    3   44 o   49.159   1.7779   25.395   1.2305   25.673   2.3470   25.089   2.5866   49.576   2.3671   48.743   2.6533 0.8327370 3.555746 
1 1 1   -4    4    1 o  380.843   7.0116  1454.46   53.407  1454.46   53.407  ?   ?   380.843   7.0116  ?   ?       ?      ? 
1 1 1   -4    4    2 o  295.362   3.6965  874.062   15.431  892.612   30.523  855.097   31.208  298.542   5.1121  292.181   5.3406 6.360992 7.392912 
1 1 1   -4    4    3 f  344.613   3.5253  1202.19   16.891  1041.56   35.654  1346.80   32.096  322.443   5.5287  366.782   4.3754 -44.33951 7.050540 
1 1 1   -4    4    4 o  230.389   2.3918  530.964   7.1981  530.322   11.710  531.987   18.681  230.242   2.5431  230.535   4.0516 -0.2922974 4.783605 
1 1 1   -4    4    5 o  306.051   2.7378  932.218   11.780  850.286   21.750  1029.03   25.700  291.474   3.7310  320.629   4.0078 -29.15570 5.475652 
1 1 1   -4    4    6 o  429.046   4.5094  1819.62   25.604  1967.96   66.367  1726.44   41.687  442.892   7.4925  415.200   5.0201 27.69193 9.018831 
1 1 1   -4    4    7 o  118.898   1.3743  140.660   2.2844  133.306   4.1380  149.723   5.0995  115.449   1.7921  122.348   2.0840 -6.898842 2.748619 
1 1 1   -4    4    8 o  260.573   3.6400  679.378   18.970  679.378   18.970  ?   ?   260.573   3.6400  ?   ?       ?      ? 
1 1 1   -4    4    9 f  228.531   2.1852  520.818   7.0419  481.192   13.302  565.395   14.964  219.324   3.0324  237.738   3.1471 -18.41345 4.370348 
1 1 1   -4    4   10 o  232.667   2.2858  517.452   7.1164  419.924   11.425  678.549   18.871  204.896   2.7879  260.438   3.6230 -55.54149 4.571510 
1 1 1   -4    4   11 o   95.116   1.2033   90.038   1.6055   96.455   3.5328   84.692   2.9430   98.207   1.7986   92.025   1.5990 6.181976 2.406650 
1 1 1   -4    4   12 o  113.080   1.3473  127.764   2.1527  122.533   4.1687  133.349   4.4513  110.689   1.8831  115.471   1.9275 -4.781952 2.694629 
1 1 1   -4    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    4   14 o   97.037   2.4440   0.0000   0.0000  ?   ?    94.178   4.7432  ?   ?    97.037   2.4440      ?      ? 
1 1 1   -4    4   15 o  406.315   3.6001  1642.16   20.514  1519.76   37.460  1790.33   45.349  389.699   4.8063  422.931   5.3613 -33.23245 7.200223 
1 1 1   -4    4   16 o  237.152   2.1760  559.552   7.2246  526.436   13.136  600.026   16.054  229.403   2.8631  244.900   3.2777 -15.49686 4.352067 
1 1 1   -4    4   17 o  370.672   4.5686   0.0000   0.0000  ?   ?   1375.55   33.869  ?   ?   370.672   4.5686      ?      ? 
1 1 1   -4    4   18 o  565.400   4.7344  3206.62   37.835  3190.98   77.015  3221.73   74.373  564.011   6.8274  566.789   6.5609 -2.778381 9.468866 
1 1 1   -4    4   19 o   91.052   1.2601   82.954   1.6219   81.264   3.2747   84.612   3.2133   90.133   1.8166   91.972   1.7469 -1.839264 2.520269 
1 1 1   -4    4   20 o  272.271   2.5783  741.407   9.8798  760.074   21.108  724.982   18.573  275.467   3.8313  269.075   3.4513 6.392273 5.156569 
1 1 1   -4    4   21 o  155.380   1.6624  236.589   3.5817  293.492   8.4541  194.758   6.2147  171.249   2.4684  139.511   2.2273 31.73773 3.324711 
1 1 1   -4    4   22 o  134.492   1.5558  179.718   2.9399  158.927   5.4036  204.527   6.4481  126.024   2.1439  142.960   2.2552 -16.93612 3.111645 
1 1 1   -4    4   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    4   24 o   50.432   1.2025   25.552   0.8525   28.640   1.6988   22.441   1.7111   53.506   1.5875   47.359   1.8065 6.146320 2.404933 
1 1 1   -4    4   25 o   41.473   1.2789   17.243   0.7480   15.759   1.4961   18.727   1.4961   39.685   1.8849   43.262   1.7291 -3.577656 2.557865 
1 1 1   -4    4   26 o  131.410   1.5764  172.475   2.9215  182.670   6.1901  163.363   5.5327  135.074   2.2914  127.745   2.1655 7.329529 3.152740 
1 1 1   -4    4   27 o  127.858   1.5514  162.454   2.7833  182.639   6.1594  145.812   5.0780  135.041   2.2805  120.675   2.1040 14.36677 3.102859 
1 1 1   -4    4   28 o  160.783   1.7686  258.964   4.0141  252.509   7.7046  265.986   8.3804  158.705   2.4273  162.860   2.5729 -4.154877 3.537175 
1 1 1   -4    4   29 o   88.989   1.2547   79.296   1.5784   76.179   3.0966   82.535   3.2195   87.206   1.7754   90.772   1.7734 -3.565292 2.509387 
1 1 1   -4    4   30 o  109.107   1.3868  119.366   2.1395  122.103   4.3100  116.668   4.2486  110.350   1.9529  107.864   1.9694 2.486084 2.773510 
1 1 1   -4    4   31 o   50.249   1.0990   25.386   0.7772   28.195   1.5514   22.567   1.5575   53.049   1.4622   47.449   1.6412 5.600399 2.198097 
1 1 1   -4    4   32 o   99.337   1.3265   98.914   1.8612   93.960   3.5850  104.264   3.8707   96.758   1.8526  101.915   1.8990 -5.157806 2.652957 
1 1 1   -4    4   33 o   93.853   1.3105   87.751   1.7272  100.700   3.8031   76.978   3.1642  100.137   1.8990   87.569   1.8067 12.56803 2.621084 
1 1 1   -4    4   34 o   42.964   1.5639   19.102   0.9118   22.942   1.7050   14.687   1.9599   47.787   1.7839   38.141   2.5693 9.645775 3.127895 
1 1 1   -4    4   35 o   72.350   1.3435   51.685   1.3453   44.286   2.3255   61.839   3.1918   66.361   1.7522   78.340   2.0372 -11.97909 2.687022 
1 1 1   -4    4   36 o   25.248   2.5489   6.5713   0.8602   4.3346   1.5329   9.4310   1.9599   20.148   3.9449   30.349   3.2290 -10.20106 5.097899 
1 1 1   -4    4   37 o   30.774   1.9647   9.7050   0.8491   9.1791   1.7818   10.184   1.6220   29.927   2.9769   31.621   2.5648 -1.694180 3.929342 
1 1 1   -4    4   38 o   18.952   2.7495   3.8854   0.7110   3.7018   1.3732   4.0827   1.4746   18.491   3.8411   19.413   3.9351 -0.9221230 5.498946 
1 1 1   -4    4   39 o   12.958   2.9913   1.6223   0.6566   0.6943   1.1858   2.7740   1.4715   10.106   3.9870   15.810   4.4604 -5.703313 5.982590 
1 1 1   -4    4   40 o   85.041   1.4404   73.478   1.7237   77.851   3.7140   69.691   3.2164   87.322   2.1266   82.760   1.9432 4.562103 2.880736 
1 1 1   -4    4   41 o   42.523   1.8852   18.763   1.1316   18.112   2.3101   19.387   2.2180   41.742   2.7672   43.305   2.5609 -1.562321 3.770331 
1 1 1   -4    4   42 o   28.612   2.4104   8.7248   0.9286   9.0501   2.2733   8.5002   1.5698   28.728   3.9565   28.496   2.7544 0.2323132 4.820878 
1 1 1   -4    4   43 o   45.037   1.6504   21.059   1.0478   21.590   2.0244   20.490   2.1719   45.706   2.2146   44.368   2.4476 1.338150 3.300786 
1 1 1   -4    4   44 o   47.729   1.8801   24.634   1.2105   28.671   2.2149   19.768   2.6696   52.624   2.1045   42.834   3.1162 9.789906 3.760207 
1 1 1   -4    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    5    2 o  364.365   4.5436  1329.48   23.387  1277.67   45.168  1385.11   48.501  357.025   6.3256  371.706   6.5241 -14.68085 9.087142 
1 1 1   -4    5    3 o  274.143   2.4668  752.208   9.5616  768.838   19.099  735.534   19.148  277.181   3.4452  271.106   3.5314 6.074615 4.933555 
1 1 1   -4    5    4 o  141.672   1.5857  196.395   2.8718  184.326   4.4820  217.918   7.9933  135.755   1.6508  147.588   2.7080 -11.83224 3.171484 
1 1 1   -4    5    5 o  383.439   4.2221  1482.92   21.882  1530.12   37.721  1417.70   52.110  390.895   4.8250  375.983   6.9299 14.91135 8.444135 
1 1 1   -4    5    6 f  281.396   2.5123  792.274   9.9954  767.047   19.738  818.156   20.251  276.858   3.5646  285.934   3.5411 -9.076202 5.024522 
1 1 1   -4    5    7 o  315.681   2.7947  984.722   12.261  1117.56   28.416  883.912   21.565  334.151   4.2520  297.211   3.6280 36.93985 5.589404 
1 1 1   -4    5    8 o  457.468   5.7030  2098.85   36.847  2114.92   71.771  2081.89   75.725  459.306   7.8130  455.630   8.3099 3.675385 11.40602 
1 1 1   -4    5    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    5   11 o  495.941   5.9059  2456.71   41.297  2289.71   77.921  2645.02   87.862  478.086   8.1493  513.797   8.5503 -35.71094 11.81179 
1 1 1   -4    5   12 o  454.910   4.0365  2071.10   25.966  2113.63   52.365  2029.26   51.505  459.544   5.6975  450.277   5.7193 9.266327 8.072907 
1 1 1   -4    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    5   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    5   15 o  503.269   4.3037  2535.87   30.631  2528.73   61.243  2543.01   61.280  502.560   6.0931  503.978   6.0796 -1.418884 8.607468 
1 1 1   -4    5   16 o  451.717   3.9558  2007.38   24.721  2355.86   58.583  1752.97   42.768  484.987   6.0396  418.447   5.1104 66.54022 7.911579 
1 1 1   -4    5   17 o  501.976   4.3108  2519.92   30.512  2411.31   57.772  2641.49   64.662  490.572   5.8882  513.381   6.2977 -22.80954 8.621621 
1 1 1   -4    5   18 o  197.816   2.0256  391.695   5.6613  368.176   11.228  415.614   11.419  191.822   2.9267  203.811   2.8013 -11.98845 4.051268 
1 1 1   -4    5   19 o  358.924   3.2529  1278.75   16.260  1411.89   37.177  1175.25   28.898  375.316   4.9528  342.532   4.2183 32.78409 6.505738 
1 1 1   -4    5   20 o  215.099   2.2376  462.966   6.7911  457.205   13.022  469.245   14.193  213.710   3.0467  216.488   3.2779 -2.777405 4.475169 
1 1 1   -4    5   21 o  119.624   1.4177  143.107   2.3967  146.239   4.9275  140.141   4.6664  120.897   2.0379  118.351   1.9714 2.545341 2.835391 
1 1 1   -4    5   22 o  268.530   2.5851  722.915   9.8080  742.781   19.363  702.523   19.876  272.285   3.5556  264.775   3.7533 7.509979 5.170108 
1 1 1   -4    5   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    5   24 o   29.007   1.9891   9.3373   0.6758   14.792   1.3609   3.9567   1.3425   38.450   1.7697   19.564   3.5628 18.88590 3.978142 
1 1 1   -4    5   25 o   47.562   1.4061   22.410   0.9341   17.630   1.6957   28.272   2.0797   41.972   2.0201   53.151   1.9564 -11.17961 2.812192 
1 1 1   -4    5   26 o   99.517   1.2980   98.803   1.8174   93.945   3.3884  104.423   3.9199   96.890   1.7486  102.144   1.9188 -5.253265 2.596025 
1 1 1   -4    5   27 o   84.851   1.2382   71.998   1.4844   74.791   3.0720   69.387   2.8723   86.441   1.7769   83.262   1.7249 3.178947 2.476425 
1 1 1   -4    5   28 o   22.447   2.2952   5.7669   0.6180   2.1965   1.2595   9.2068   1.2134   14.577   4.1311   30.316   2.0013 -15.73860 4.590381 
1 1 1   -4    5   29 f   23.183   1.9211   5.4169   0.6265   5.9105   1.2319   4.9060   1.2749   24.268   2.5380   22.099   2.8845 2.169741 3.842154 
1 1 1   -4    5   30 o   52.862   1.3798   27.976   1.0284   28.994   2.1750   27.064   1.9507   53.766   2.0226   51.957   1.8772 1.809013 2.759517 
1 1 1   -4    5   31 o   68.356   1.2299   46.841   1.1882   47.287   2.4330   46.415   2.3224   68.671   1.7715   68.041   1.7066 0.6296768 2.459853 
1 1 1   -4    5   32 o   36.998   1.6955   13.184   0.8491   8.6507   1.4070   20.082   2.1412   29.321   2.3992   44.675   2.3964 -15.35322 3.391034 
1 1 1   -4    5   33 o   79.758   1.3143   63.866   1.4790   64.165   3.0843   63.590   2.8416   79.925   1.9295   79.592   1.7851 0.3331451 2.628597 
1 1 1   -4    5   34 o   84.486   1.4044   71.277   1.6667   60.979   3.0720   83.491   3.6434   77.867   1.9726   91.106   1.9995 -13.23913 2.808793 
1 1 1   -4    5   35 o   45.183   1.3545   20.633   0.8544   21.473   1.5882   19.655   1.8493   46.212   1.7184   44.154   2.0942 2.058739 2.708986 
1 1 1   -4    5   36 o   44.296   1.4286   19.860   0.8789   20.312   1.5974   19.308   1.9538   44.904   1.7787   43.688   2.2361 1.216728 2.857253 
1 1 1   -4    5   37 o   15.452   3.1598   2.5775   0.7531   1.7480   1.7357   3.2133   1.3302   13.672   4.9385   17.232   3.9432 -3.559311 6.319582 
1 1 1   -4    5   38 o   33.256   1.8744   11.316   0.8807   12.027   1.7848   10.623   1.7388   34.301   2.6017   32.210   2.6990 2.090752 3.748832 
1 1 1   -4    5   39 o   17.041   2.8570   3.2054   0.6760   3.2901   1.2687   3.1089   1.4469   17.358   3.7605   16.723   4.3021 0.6349239 5.714014 
1 1 1   -4    5   40 o   30.842   2.2514   9.9457   0.9802   9.2498   1.8739   10.709   2.0552   29.727   3.1519   31.956   3.2156 -2.229834 4.502724 
1 1 1   -4    5   41 o   30.068   2.1764   9.4006   0.9158   11.600   2.0306   7.5940   1.6681   33.252   3.0533   26.884   3.1024 6.367807 4.352870 
1 1 1   -4    5   42 o   36.065   1.8885   13.546   0.9558   14.150   2.0828   13.034   1.7664   36.707   2.8371   35.424   2.4932 1.282993 3.776942 
1 1 1   -4    5   43 o   16.302   3.7945   3.2187   1.0068   3.2010   1.8033   3.2410   2.2794   16.298   5.0309   16.305   5.6818 -0.7415771E-02 7.589016 
1 1 1   -4    5   44 o   23.750   3.2515   6.7070   1.0558   6.1716   2.2764   7.1700   1.9692   22.214   5.2085   25.286   3.8937 -3.072071 6.503031 
1 1 1   -4    6    1 o  116.817   2.6994  136.523   6.3068  136.523   6.3068  ?   ?   116.817   2.6994  ?   ?       ?      ? 
1 1 1   -4    6    2 o  326.107   4.1008  1058.61   18.795  947.800   34.606  1190.33   41.137  307.571   5.6257  344.643   5.9681 -37.07208 8.201622 
1 1 1   -4    6    3 o  442.674   7.5743  1966.43   67.059  1966.43   67.059  ?   ?   442.674   7.5743  ?   ?       ?      ? 
1 1 1   -4    6    4 o   75.250   1.0507   57.315   1.0383   59.821   1.7265   53.533   2.6051   77.341   1.1161   73.159   1.7804 4.182144 2.101333 
1 1 1   -4    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    6    6 o  186.496   1.7865  347.634   4.7079  361.921   9.7167  334.206   9.1330  190.210   2.5542  182.783   2.4983 7.426727 3.572909 
1 1 1   -4    6    7 o  102.391   1.2140  104.244   1.7372   98.242   3.1396  111.679   3.8891   99.112   1.5839  105.670   1.8402 -6.558647 2.427972 
1 1 1   -4    6    8 o  315.469   2.8520  993.368   12.695  1069.17   26.788  925.083   24.131  326.877   4.0975  304.060   3.9681 22.81680 5.703969 
1 1 1   -4    6    9 o  226.734   2.2023  514.079   7.0586  492.128   13.864  536.847   14.380  221.805   3.1253  231.663   3.1036 -9.858994 4.404525 
1 1 1   -4    6   10 o  307.723   2.7697  946.867   12.042  928.862   23.369  966.008   24.843  304.709   3.8346  310.737   3.9975 -6.027557 5.539307 
1 1 1   -4    6   11 o  578.320   10.313   0.0000   0.0000  ?   ?   3353.92  119.286  ?   ?   578.320   10.313      ?      ? 
1 1 1   -4    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    6   15 o  625.239   7.3406  3923.70   64.874  3923.40  127.426  3924.02  132.157  625.257   10.190  625.222   10.569 0.3509521E-01 14.68111 
1 1 1   -4    6   16 o  107.896   1.2984  116.061   1.9735  123.964   4.2271  109.139   3.7018  111.330   1.8984  104.462   1.7718 6.868027 2.596811 
1 1 1   -4    6   17 o  280.110   2.5356  773.780   9.9064  923.615   22.730  658.028   17.560  303.786   3.7411  256.433   3.4238 47.35342 5.071296 
1 1 1   -4    6   18 o  215.251   2.1299  454.587   6.3106  533.818   15.209  398.401   10.786  230.954   3.2927  199.547   2.7026 31.40723 4.259813 
1 1 1   -4    6   19 o   70.172   1.1731   48.758   1.1491   54.749   2.6112   44.049   2.0521   73.981   1.7648   66.362   1.5461 7.619385 2.346267 
1 1 1   -4    6   20 o  322.189   3.0002  1039.11   13.654  999.398   26.330  1081.88   28.361  315.814   4.1686  328.564   4.3159 -12.74988 6.000326 
1 1 1   -4    6   21 o   22.510   1.8155   5.0578   0.5529   4.9920   0.9400   5.1517   1.3425   22.336   2.1043   22.684   2.9590 -0.3480034 3.630959 
1 1 1   -4    6   22 o  189.539   1.9312  359.702   5.1591  358.619   10.820  360.689   9.8611  189.256   2.8584  189.822   2.5975 -0.5658264 3.862322 
1 1 1   -4    6   23 o   51.222   1.8246   26.073   1.3057   20.352   2.3962   32.923   2.8692   45.091   2.6570   57.353   2.5014 -12.26219 3.649221 
1 1 1   -4    6   24 o   76.072   1.2542   56.792   1.3140   66.586   3.1611   49.825   2.2487   81.573   1.9376   70.571   1.5932 11.00228 2.508492 
1 1 1   -4    6   25 o  213.776   2.1050  457.845   6.3597  455.375   12.970  460.222   12.478  213.202   3.0417  214.350   2.9108 -1.148117 4.210049 
1 1 1   -4    6   26 o  118.939   1.5143  141.523   2.5401  143.920   5.3361  139.346   4.8476  119.895   2.2253  117.984   2.0543 1.910225 3.028588 
1 1 1   -4    6   27 o  209.829   2.2632  441.486   6.6998  437.007   12.844  446.371   14.005  208.742   3.0765  210.916   3.3201 -2.173767 4.526384 
1 1 1   -4    6   28 o   72.346   1.2620   52.416   1.2909   53.996   2.6020   50.860   2.5620   73.430   1.7718   71.263   1.7976 2.166061 2.523972 
1 1 1   -4    6   29 o  119.558   1.4641  141.570   2.4239  129.276   4.2332  158.039   5.6709  113.586   1.8634  125.530   2.2588 -11.94349 2.928225 
1 1 1   -4    6   30 o   55.001   1.2992   30.216   1.0019   31.761   2.1995   28.923   1.8401   56.279   1.9541   53.723   1.7126 2.556416 2.598412 
1 1 1   -4    6   31 o   14.752   2.5726   2.2895   0.5353   1.9845   1.0629   2.5989   1.0783   13.777   3.7556   15.727   3.5170 -1.950470 5.145252 
1 1 1   -4    6   32 o   32.541   1.6920   10.633   0.7760   11.139   1.6497   10.184   1.4653   33.263   2.4797   31.819   2.3026 1.443733 3.383935 
1 1 1   -4    6   33 o   29.823   1.5737   8.8668   0.6582   10.522   1.4561   7.5018   1.2012   32.337   2.2515   27.309   2.1992 5.028046 3.147369 
1 1 1   -4    6   34 o   62.063   1.4329   38.830   1.2271   38.154   2.7955   39.358   2.1873   61.533   2.2716   62.594   1.7472 -1.061306 2.865786 
1 1 1   -4    6   35 o   39.755   1.5007   16.021   0.8374   14.337   1.7172   17.624   1.6343   37.680   2.2787   41.830   1.9535 -4.150620 3.001455 
1 1 1   -4    6   36 o   23.695   2.5410   6.0352   0.7898   4.5957   1.7050   7.2776   1.4715   20.651   4.2728   26.740   2.7514 -6.089678 5.082037 
1 1 1   -4    6   37 o   48.425   1.3023   23.593   0.8888   25.571   1.8985   21.851   1.6712   50.316   1.8866   46.534   1.7956 3.782066 2.604515 
1 1 1   -4    6   38 o   25.138   2.2782   6.5595   0.8020   5.3729   1.5636   7.8090   1.6466   22.738   3.4385   27.539   2.9896 -4.801416 4.556354 
1 1 1   -4    6   39 o   13.940   2.9532   1.6627   0.8121  -1.0691   1.8985   3.7048   1.4193   9.5226   4.3664   18.358   3.9775 -8.835800 5.906447 
1 1 1   -4    6   40 f   86.079   1.5977   76.068   1.9292   78.447   3.6403   73.387   4.1042   87.673   2.0761   84.485   2.4290 3.187973 3.195302 
1 1 1   -4    6   41 f   34.166   1.8973   11.984   0.9055   9.5416   1.6343   15.019   2.0306   30.301   2.6968   38.031   2.6697 -7.729383 3.794692 
1 1 1   -4    6   42 o   64.560   1.6226   42.902   1.4692   40.858   2.7003   45.343   3.2225   63.012   2.1427   66.107   2.4373 -3.095062 3.245258 
1 1 1   -4    6   43 o   34.770   2.2675   12.925   1.0810   12.807   1.8954   13.081   2.5160   34.913   2.7145   34.628   3.6328 0.2843246 4.534986 
1 1 1   -4    6   44 o   45.026   2.7487   23.005   1.5296   24.017   2.4330   21.292   4.1195   47.775   2.5463   42.277   4.8721 5.498199 5.497417 
1 1 1   -4    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    7    2 o  331.423   4.5236  1085.85   20.836  961.710   36.587  1250.06   48.399  309.787   5.9053  353.059   6.8543 -43.27170 9.047287 
1 1 1   -4    7    3 o  372.833   4.5860  1393.53   24.166  1321.22   47.687  1467.82   48.995  363.016   6.5681  382.650   6.4021 -19.63382 9.172088 
1 1 1   -4    7    4 o  383.762   3.7871  1473.97   29.067  1473.97   29.067  ?   ?   383.762   3.7871  ?   ?       ?      ? 
1 1 1   -4    7    5 o  182.030   2.0237  326.716   4.9528  306.290   8.2176  357.700   12.466  174.985   2.3481  189.074   3.2966 -14.08858 4.047381 
1 1 1   -4    7    6 o  127.115   1.4242  161.518   2.5589  155.676   4.9920  167.660   5.2500  124.758   2.0007  129.471   2.0275 -4.712547 2.848406 
1 1 1   -4    7    7 o  166.807   1.6124  276.140   3.7754  313.252   8.3374  245.428   6.8997  176.969   2.3556  156.646   2.2023 20.32312 3.224774 
1 1 1   -4    7    8 o  296.443   2.7111  876.531   11.284  917.894   24.579  841.423   20.862  302.880   4.0576  290.007   3.5968 12.87305 5.422246 
1 1 1   -4    7    9 o  131.668   1.3316  173.065   2.4726  166.186   4.6909  180.732   5.2285  128.907   1.8195  134.429   1.9447 -5.522186 2.663189 
1 1 1   -4    7   10 o  371.932   3.2869  1384.36   17.285  1413.35   34.495  1355.26   34.646  375.837   4.5892  368.027   4.7070 7.810394 6.573896 
1 1 1   -4    7   11 o  303.535   2.7214  915.560   11.597  1015.46   25.541  832.474   21.243  318.595   4.0083  288.475   3.6819 30.11981 5.442721 
1 1 1   -4    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    7   13 o  514.836   4.4071  2644.06   31.978  2874.72   68.318  2441.08   60.119  535.857   6.3747  493.814   6.0872 42.04242 8.814218 
1 1 1   -4    7   14 o  135.953   1.5553  184.958   2.9881  178.781   6.0242  191.038   5.9290  133.699   2.2529  138.207   2.1450 -4.508224 3.110684 
1 1 1   -4    7   15 o  577.281   4.7995  3338.14   39.183  3346.02   78.705  3330.32   78.029  577.956   6.8089  576.605   6.7662 1.351257 9.599083 
1 1 1   -4    7   16 f  301.296   2.8490  896.792   11.976  1043.57   27.402  782.843   21.274  322.899   4.2432  279.693   3.8030 43.20563 5.698016 
1 1 1   -4    7   17 o  398.012   3.5354  1585.86   19.892  1536.34   38.950  1637.54   40.655  391.669   4.9723  404.356   5.0271 -12.68704 7.070757 
1 1 1   -4    7   18 o  368.459   3.3122  1356.72   17.203  1429.42   36.572  1292.15   32.483  377.736   4.8410  359.182   4.5218 18.55331 6.624352 
1 1 1   -4    7   19 o  267.130   3.6323   0.0000   0.0000  ?   ?   714.565   19.406  ?   ?   267.130   3.6323      ?      ? 
1 1 1   -4    7   20 o   65.761   1.1056   43.297   1.0227   50.117   2.1135   36.904   1.9814   70.784   1.4930   60.739   1.6311 10.04470 2.211205 
1 1 1   -4    7   21 o  120.254   1.4650  144.235   2.4838  156.107   5.2869  133.715   4.6848  124.904   2.1164  115.603   2.0262 9.301704 2.929976 
1 1 1   -4    7   22 o  180.642   1.8083  326.447   4.6147  319.558   8.9395  333.797   9.5386  178.678   2.5016  182.607   2.6118 -3.929550 3.616523 
1 1 1   -4    7   23 o   42.931   1.9697   18.682   1.1633   24.720   2.4207   13.096   2.2395   49.699   2.4354   36.164   3.0963 13.53497 3.939343 
1 1 1   -4    7   24 o  198.663   2.0396  392.620   5.6685  426.492   12.675  365.217   10.254  206.343   3.0714  190.984   2.6846 15.35913 4.079264 
1 1 1   -4    7   25 o   46.998   1.3283   22.115   0.8815   23.814   1.7848   20.456   1.7418   48.783   1.8293   45.212   1.9263 3.571381 2.656510 
1 1 1   -4    7   26 o  191.312   1.9186  365.973   5.1782  406.395   10.841  329.011   9.9133  201.409   2.6913  181.216   2.7352 20.19275 3.837269 
1 1 1   -4    7   27 o   58.658   1.4851   34.524   1.2282   36.409   2.4054   32.557   2.5098   60.301   1.9945   57.014   2.2011 3.287228 2.970270 
1 1 1   -4    7   28 o  174.294   1.8599  304.184   4.5735  274.031   8.7552  337.161   9.5754  165.264   2.6488  183.323   2.6116 -18.05896 3.719808 
1 1 1   -4    7   29 o   93.327   1.2179   87.500   1.5940   90.805   3.0075   83.773   3.3915   95.220   1.5792   91.433   1.8546 3.787071 2.435891 
1 1 1   -4    7   30 o   26.667   1.9909   7.1436   0.7440   8.6999   1.5790   5.7569   1.4070   29.417   2.6838   23.917   2.9414 5.500141 3.981791 
1 1 1   -4    7   31 o   76.841   1.3522   59.194   1.4618   58.442   2.7494   60.048   3.1212   76.334   1.8009   77.347   2.0176 -1.012993 2.704467 
1 1 1   -4    7   32 o   13.082   2.9663   1.2532   0.7406  -0.5437   1.4438   3.1457   1.5206   8.9411   3.9811   17.222   4.3986 -8.281002 5.932680 
1 1 1   -4    7   33 f   78.854   1.1950   62.550   1.3270   69.946   2.6788   55.290   2.6296   83.498   1.6041   74.210   1.7718 9.288223 2.390036 
1 1 1   -4    7   34 o   36.827   1.7861   13.634   0.9266   12.242   1.7357   15.228   1.9876   34.824   2.4921   38.830   2.5594 -4.005585 3.572211 
1 1 1   -4    7   35 o   47.030   1.3706   22.293   0.9099   24.174   1.8432   20.460   1.7971   49.000   1.8808   45.060   1.9941 3.940006 2.741173 
1 1 1   -4    7   36 o   93.808   1.4061   88.685   1.8600   92.185   3.9322   85.543   3.5297   95.530   2.0581   92.086   1.9165 3.444336 2.812257 
1 1 1   -4    7   37 o   33.755   1.8196   11.869   0.8085   12.948   1.3763   10.331   1.9599   35.796   1.9223   31.714   3.0900 4.082102 3.639159 
1 1 1   -4    7   38 o   9.6430   2.8660   0.2333   0.6634   0.4332   1.2319   0.0000   1.4377   9.7176   3.9783   9.5684   4.1266 0.1492205 5.731990 
1 1 1   -4    7   39 o   18.729   2.9877   3.9278   0.7689   4.3592   1.4131   3.4130   1.6865   20.068   3.6561   17.390   4.7263 2.678591 5.975347 
1 1 1   -4    7   40 o   40.799   1.7059   16.141   0.9327   11.508   1.4930   23.854   2.4852   33.525   2.2267   48.073   2.5849 -14.54789 3.411716 
1 1 1   -4    7   41 o   31.518   2.1555   10.631   0.9277   13.799   1.8708   7.5141   1.8401   36.491   2.5634   26.545   3.4661 9.946039 4.311020 
1 1 1   -4    7   42 o   17.691   3.9571   3.8646   1.1136   4.2394   2.2180   3.4867   2.2364   18.491   5.5541   16.890   5.6379 1.600954 7.914136 
1 1 1   -4    7   43 o   37.189   2.2596   14.828   1.1853   16.355   2.4207   13.363   2.3224   39.145   3.0920   35.233   3.2958 3.912476 4.519153 
1 1 1   -4    7   44 o   11.468   3.7225  -1.9101   1.5225   1.4623   2.8477  -5.7846   3.2717   13.647   5.8446   9.2898   4.6118 4.357382 7.445035 
1 1 1   -4    8    1 o  172.961   1.9187  303.839   4.5330  267.159   10.190  333.232   8.1654  163.403   3.1180  182.519   2.2369 -19.11642 3.837379 
1 1 1   -4    8    2 o  118.034   1.4523  134.541   1.9068  151.861   6.5249  127.390   2.6941  123.206   2.6480  112.862   1.1936 10.34423 2.904526 
1 1 1   -4    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    8    4 o   87.501   1.0363   75.776   1.1716   73.365   1.8647   79.850   3.1519   85.651   1.0885   89.352   1.7637 -3.700676 2.072616 
1 1 1   -4    8    5 o  250.316   2.6386  626.798   13.210  626.798   13.210  ?   ?   250.316   2.6386  ?   ?       ?      ? 
1 1 1   -4    8    6 o   86.477   1.0328   74.677   1.2606   77.875   2.6450   71.765   2.4084   88.243   1.4987   84.710   1.4216 3.532104 2.065669 
1 1 1   -4    8    7 o  405.014   5.1614  1642.51   29.535  1688.79   61.031  1599.11   57.231  410.523   7.4334  399.504   7.1628 11.01855 10.32281 
1 1 1   -4    8    8 o  275.696   2.6042  756.755   10.110  846.323   21.771  679.105   18.874  290.850   3.7427  260.541   3.6221 30.30923 5.208423 
1 1 1   -4    8    9 o  319.625   2.8622  1021.93   12.936  1045.21   26.189  999.207   25.562  323.221   4.0512  316.028   4.0443 7.192841 5.724377 
1 1 1   -4    8   10 o  426.445   3.7585  1818.94   22.608  1842.92   47.379  1797.06   43.241  429.119   5.5205  423.771   5.1020 5.348419 7.517091 
1 1 1   -4    8   11 o  187.692   1.9104  346.427   4.9605  403.455   11.741  304.708   8.5893  200.839   2.9230  174.545   2.4605 26.29407 3.820747 
1 1 1   -4    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    8   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    8   14 o  463.416   3.8398  2147.90   25.144  2223.36   51.886  2076.94   48.786  471.302   5.5045  455.530   5.3549 15.77188 7.679521 
1 1 1   -4    8   15 o  287.137   2.5253  824.242   10.245  797.469   19.854  852.787   21.169  282.325   3.5162  291.948   3.6255 -9.623230 5.050539 
1 1 1   -4    8   16 o   59.042   0.8679   33.362   0.6966   47.404   1.7695   24.244   1.1489   68.848   1.2851   49.237   1.1667 19.61092 1.735705 
1 1 1   -4    8   17 o  198.101   1.9342  390.887   5.3905  423.152   11.683  363.245   10.009  205.654   2.8404  190.548   2.6263 15.10571 3.868481 
1 1 1   -4    8   18 o  182.145   1.9084  329.116   4.8534  363.356   10.982  302.002   8.6968  190.553   2.8817  173.737   2.5029 16.81642 3.816889 
1 1 1   -4    8   19 o  249.739   2.3543  624.241   8.3106  593.212   16.309  656.480   16.945  243.411   3.3501  256.066   3.3087 -12.65527 4.708631 
1 1 1   -4    8   20 o  183.274   2.5620   0.0000   0.0000  ?   ?   336.166   9.3911  ?   ?   183.274   2.5620      ?      ? 
1 1 1   -4    8   21 o  139.815   1.6989  194.288   3.2621  186.231   5.6525  205.283   7.7138  136.425   2.0716  143.204   2.6933 -6.778900 3.397861 
1 1 1   -4    8   22 o  241.846   2.3304  585.278   7.9620  563.739   15.385  608.381   16.503  237.245   3.2423  246.447   3.3481 -9.201797 4.660776 
1 1 1   -4    8   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    8   24 o   54.123   1.7908   29.310   1.9384   29.310   1.9384  ?   ?    54.123   1.7908  ?   ?       ?      ? 
1 1 1   -4    8   25 f  115.588   1.7926  133.693   4.1441  133.693   4.1441  ?   ?   115.588   1.7926  ?   ?       ?      ? 
1 1 1   -4    8   26 o   82.197   1.2032   67.247   1.3912   61.038   2.5774   74.530   3.0228   78.099   1.6501   86.296   1.7514 -8.197258 2.406319 
1 1 1   -4    8   27 o   97.446   1.4457   94.303   1.9763   79.218   3.6219  112.420   4.3499   88.941   2.0361  105.951   2.0528 -17.01054 2.891329 
1 1 1   -4    8   28 o   92.689   1.2727   85.910   1.6628   88.993   3.5236   83.156   3.1488   94.255   1.8692   91.123   1.7278 3.132050 2.545385 
1 1 1   -4    8   29 o   58.249   1.0657   33.621   0.8668   30.146   1.5483   38.041   1.9692   54.870   1.4109   61.627   1.5976 -6.756832 2.131423 
1 1 1   -4    8   30 o  174.373   1.8158  305.744   4.4703  310.517   8.7060  300.706   9.1883  175.803   2.4761  172.942   2.6565 2.860886 3.631508 
1 1 1   -4    8   31 o   66.882   1.3287   44.907   1.2554   43.653   2.5498   46.123   2.4730   65.955   1.9329   67.808   1.8235 -1.853203 2.657328 
1 1 1   -4    8   32 o   53.187   1.3025   28.112   0.9690   25.015   1.7418   31.995   2.1842   49.929   1.7443   56.444   1.9348 -6.515022 2.605022 
1 1 1   -4    8   33 o   91.085   1.3318   83.009   1.7093   92.679   3.6557   74.517   3.2102   96.042   1.9032   86.127   1.8637 9.914543 2.663696 
1 1 1   -4    8   34 o   61.989   1.2646   38.104   1.0808   34.797   1.8678   42.645   2.5651   58.873   1.5863   65.106   1.9700 -6.233284 2.529233 
1 1 1   -4    8   35 o   36.816   1.5266   13.414   0.7810   10.770   1.3670   16.936   1.8217   32.677   2.0917   40.954   2.2241 -8.276276 3.053171 
1 1 1   -4    8   36 o   28.824   2.1707   8.4472   0.8797   9.7137   1.9139   7.3697   1.6282   30.803   3.1066   26.845   3.0325 3.957878 4.341354 
1 1 1   -4    8   37 o   39.041   1.9223   15.835   1.0279   17.916   1.8954   13.369   2.2456   42.019   2.2554   36.062   3.1135 5.957066 3.844616 
1 1 1   -4    8   38 o   49.601   1.5597   25.261   1.0777   21.535   2.2333   28.735   2.0828   45.943   2.4305   53.258   1.9554 -7.314743 3.119465 
1 1 1   -4    8   39 o   36.802   2.1752   14.085   1.1185   14.171   2.0613   13.984   2.4453   37.051   2.7817   36.552   3.3450 0.4997253 4.350490 
1 1 1   -4    8   40 o   50.485   1.4466   26.126   1.0224   27.848   1.9415   24.210   2.1596   52.339   1.8547   48.631   2.2204 3.708866 2.893144 
1 1 1   -4    8   41 o   28.774   2.1742   8.7340   0.8805   9.8918   1.7971   7.6216   1.7265   30.716   2.9254   26.832   3.2172 3.883652 4.348356 
1 1 1   -4    8   42 o   23.492   3.2122   6.5872   1.0058   8.0794   1.8278   4.7616   2.2364   27.428   3.3320   19.557   5.4928 7.871572 6.424434 
1 1 1   -4    8   43 o   20.673   3.0055   5.0413   0.8570   6.3683   1.6282   3.5666   1.8094   24.260   3.3557   17.087   4.9872 7.172651 6.011080 
1 1 1   -4    8   44 o   32.873   3.5634   12.917   1.3999   12.537   2.1842   13.597   3.8984   33.983   3.2136   31.763   6.3612 2.220339 7.126819 
1 1 1   -4    9    1 o  170.600   2.5091  289.184   5.9125  275.306   10.359  307.639   13.775  165.879   3.1224  175.321   3.9285 -9.442642 5.018179 
1 1 1   -4    9    2 o   48.257   1.0723   26.486   0.5947   14.039   1.4776   34.870   0.9953   37.465   1.9720   59.050   0.8428 -21.58516 2.144571 
1 1 1   -4    9    3 o  172.363   1.5759  296.877   3.8327  304.518   8.0333  289.904   7.3298  174.480   2.3021  170.245   2.1527 4.235092 3.151768 
1 1 1   -4    9    4 o   97.370   1.2382   94.480   1.6970  109.191   3.6157   81.469   3.1979  104.487   1.7302   90.254   1.7716 14.23343 2.476378 
1 1 1   -4    9    5 o  179.426   1.9314  323.423   4.7746  332.882   8.5248  311.381   10.853  182.429   2.3365  176.423   3.0759 6.005325 3.862710 
1 1 1   -4    9    6 o  119.153   1.7338  141.991   4.1318  141.991   4.1318  ?   ?   119.153   1.7338  ?   ?       ?      ? 
1 1 1   -4    9    7 o  337.843   4.1218  1142.03   27.851  1142.03   27.851  ?   ?   337.843   4.1218  ?   ?       ?      ? 
1 1 1   -4    9    8 o  661.035   10.717  4384.69  141.680  4384.69  141.680  ?   ?   661.035   10.717  ?   ?       ?      ? 
1 1 1   -4    9    9 o  404.039   4.3951  1618.13   23.297  1706.57   60.958  1563.42   37.709  412.800   7.3834  395.278   4.7699 17.52234 8.790169 
1 1 1   -4    9   10 o  438.052   3.7380  1915.43   23.085  1813.16   43.595  2030.53   49.069  425.666   5.1208  450.439   5.4468 -24.77274 7.475957 
1 1 1   -4    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    9   14 o  492.469   4.1606  2396.29   28.513  2126.56   50.279  2749.64   65.864  460.916   5.4543  524.022   6.2844 -63.10593 8.321260 
1 1 1   -4    9   15 o  221.671   2.1734  491.501   6.8121  499.058   13.833  484.168   13.422  223.349   3.0968  219.993   3.0505 3.355774 4.346866 
1 1 1   -4    9   16 o  167.151   1.7408  277.919   4.0926  308.367   8.9057  252.030   7.5725  175.572   2.5362  158.729   2.3853 16.84303 3.481693 
1 1 1   -4    9   17 o  207.593   2.0433  431.112   5.9976  439.941   12.168  422.532   11.827  209.688   2.9015  205.498   2.8777 4.189728 4.086540 
1 1 1   -4    9   18 o  186.412   1.9595  347.949   5.1601  327.586   10.276  368.489   10.365  180.927   2.8398  191.897   2.7006 -10.97018 3.918902 
1 1 1   -4    9   19 o  443.423   3.7904  1959.16   23.588  2171.09   52.067  1783.63   43.125  465.134   5.5970  421.713   5.1130 43.42084 7.580888 
1 1 1   -4    9   20 o  183.145   1.8513  335.368   4.7776  328.900   9.0532  342.595   10.116  181.284   2.4970  185.005   2.7340 -3.721176 3.702638 
1 1 1   -4    9   21 o  189.191   1.9063  355.210   5.0502  398.727   11.302  320.056   9.1300  199.566   2.8316  178.817   2.5529 20.74898 3.812513 
1 1 1   -4    9   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    9   23 o   99.127   1.8117   96.014   2.4778  118.914   5.9689   79.761   4.2363  108.984   2.7384   89.270   2.3727 19.71411 3.623363 
1 1 1   -4    9   24 o  133.109   1.5003  177.354   2.8195  176.609   5.8245  178.053   5.4651  132.835   2.1924  133.384   2.0486 -0.5494843 3.000576 
1 1 1   -4    9   25 o  240.866   2.2084  580.851   7.5128  599.138   15.609  563.881   14.484  244.507   3.1919  237.225   3.0529 7.281311 4.416833 
1 1 1   -4    9   26 o  155.036   1.5779  240.122   3.4500  268.367   7.2561  214.521   6.5771  163.709   2.2161  146.364   2.2468 17.34483 3.155888 
1 1 1   -4    9   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    9   28 o  111.044   1.3776  123.605   2.1547  107.769   4.1871  140.393   4.4390  103.705   2.0188  118.382   1.8749 -14.67762 2.755104 
1 1 1   -4    9   29 o  162.116   1.8160  263.810   4.1587  283.856   8.5494  244.823   8.0978  168.115   2.5427  156.116   2.5935 11.99962 3.632037 
1 1 1   -4    9   30 o   35.182   1.4651   12.253   0.7109   11.173   1.2288   13.735   1.6865   33.381   1.8406   36.984   2.2801 -3.603275 2.930268 
1 1 1   -4    9   31 o   34.349   1.6267   11.970   0.7748   12.988   1.4377   10.780   1.6804   35.970   1.9985   32.728   2.5672 3.241726 3.253324 
1 1 1   -4    9   32 o   57.225   1.2190   32.859   0.9807   32.873   1.8463   32.843   2.0920   57.250   1.6125   57.199   1.8287 0.5098724E-01 2.438073 
1 1 1   -4    9   33 o   63.064   1.2540   39.473   1.1029   45.072   2.5221   35.122   1.9599   66.975   1.8829   59.154   1.6566 7.821133 2.507922 
1 1 1   -4    9   34 o   34.830   1.6845   12.517   0.7958   8.1930   1.5483   17.090   1.6374   28.453   2.7208   41.207   1.9868 -12.75476 3.368980 
1 1 1   -4    9   35 o   75.866   1.3149   57.873   1.4086   62.656   2.9338   53.456   2.7095   78.877   1.8597   72.856   1.8595 6.020973 2.629877 
1 1 1   -4    9   36 o   94.247   1.4053   89.656   1.8709   87.232   3.6157   92.255   3.8769   92.948   1.9450   95.546   2.0288 -2.598030 2.810544 
1 1 1   -4    9   37 o   9.0874   2.8501  -0.3040   0.6889  -0.4147   1.1489  -0.1382   1.7203   7.9231   3.5389   10.252   4.4685 -2.328613 5.700147 
1 1 1   -4    9   38 f   23.656   2.1229   5.7792   0.7084   5.5572   1.4531   5.9904   1.3824   23.180   3.1343   24.132   2.8642 -0.9524479 4.245873 
1 1 1   -4    9   39 o   12.967   3.2983   1.4982   0.8036   0.5284   1.5176   2.5897   1.7080   10.620   4.3914   15.314   4.9226 -4.693316 6.596678 
1 1 1   -4    9   40 o   51.589   1.7026   27.552   1.2272   22.896   2.4637   32.173   2.4453   47.088   2.6161   56.090   2.1798 -9.002102 3.405221 
1 1 1   -4    9   41 o   15.935   3.7554   2.9573   0.9922   2.8477   1.9661   3.0689   2.0029   15.692   5.2862   16.178   5.3355 -0.4854145 7.510752 
1 1 1   -4    9   42 o   36.754   2.1867   14.618   1.1057   17.096   2.1105   11.892   2.3224   40.404   2.6117   33.103   3.5078 7.300720 4.373323 
1 1 1   -4    9   43 o   39.597   1.9685   16.689   1.0762   15.732   2.3962   17.470   1.9538   38.269   3.1307   40.924   2.3871 -2.655445 3.936920 
1 1 1   -4    9   44 o   27.099   4.3832   10.190   1.6427   11.406   2.7802   8.4326   4.0151   31.252   4.4479   22.945   7.5542 8.307285 8.766436 
1 1 1   -4   10    1 o  219.242   2.8829  481.094   8.9265  480.058   18.392  482.070   17.344  219.007   4.1990  219.476   3.9513 -0.4694214 5.765791 
1 1 1   -4   10    2 o  157.930   2.4532  249.098   5.4600  282.811   11.455  218.395   10.432  168.123   3.4069  147.738   3.5308 20.38551 4.906428 
1 1 1   -4   10    3 o  269.047   3.5850  720.784   13.573  648.941   25.197  804.670   29.421  254.601   4.9482  283.493   5.1889 -28.89188 7.170085 
1 1 1   -4   10    4 o  122.511   1.4223  150.562   2.4365  155.541   4.5373  144.786   5.2623  124.707   1.8192  120.315   2.1869 4.392487 2.844641 
1 1 1   -4   10    5 o  401.504   3.9874  1613.04   32.019  1613.04   32.019  ?   ?   401.504   3.9874  ?   ?       ?      ? 
1 1 1   -4   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   10    8 o  328.951   2.8521  1080.09   13.224  1030.81   24.957  1135.62   28.127  320.994   3.8874  336.908   4.1743 -15.91357 5.704131 
1 1 1   -4   10    9 o  360.830   4.3305  1302.62   31.251  1302.62   31.251  ?   ?   360.830   4.3305  ?   ?       ?      ? 
1 1 1   -4   10   10 o  259.532   3.2332  673.757   16.782  673.757   16.782  ?   ?   259.532   3.2332  ?   ?       ?      ? 
1 1 1   -4   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   10   12 o  160.522   1.6504  256.188   3.7240  233.008   6.8659  283.662   8.1377  152.635   2.2491  168.409   2.4161 -15.77376 3.300899 
1 1 1   -4   10   13 o  260.885   2.4577  677.412   9.0231  616.470   16.764  748.449   19.541  248.245   3.3765  273.525   3.5721 -25.27982 4.915307 
1 1 1   -4   10   14 o  317.159   2.7427  1004.18   12.220  1040.14   26.462  973.335   22.705  322.411   4.1038  311.907   3.6397 10.50421 5.485325 
1 1 1   -4   10   15 o  129.753   1.3566  168.295   2.4877  159.394   4.8599  177.629   5.0964  126.240   1.9249  133.266   1.9121 -7.025864 2.713189 
1 1 1   -4   10   16 o  349.006   2.9396  1219.15   14.507  1245.65   29.341  1193.24   28.696  352.755   4.1588  345.256   4.1557 7.499786 5.879221 
1 1 1   -4   10   17 o   76.894   1.1454   59.215   1.2285   58.319   2.7034   59.962   2.2518   76.358   1.7702   77.429   1.4541 -1.071373 2.290835 
1 1 1   -4   10   18 o  263.975   2.5251  697.918   9.4155  705.315   18.383  690.152   19.301  265.419   3.4630  262.531   3.6760 2.888428 5.050279 
1 1 1   -4   10   19 o  193.443   2.0227  374.077   5.5270  351.421   10.669  398.429   11.468  187.375   2.8470  199.512   2.8740 -12.13705 4.045362 
1 1 1   -4   10   20 o  224.751   2.1644  505.737   6.8786  518.999   13.864  492.678   13.652  227.676   3.0447  221.825   3.0772 5.851273 4.328864 
1 1 1   -4   10   21 o  192.990   2.0081  372.623   5.4754  362.167   10.605  383.785   11.320  190.197   2.7878  195.783   2.8910 -5.585617 4.016193 
1 1 1   -4   10   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   10   23 o  163.048   1.7652  266.069   4.0694  270.922   8.2667  261.362   8.0148  164.511   2.5125  161.585   2.4801 2.926468 3.530367 
1 1 1   -4   10   24 o  180.443   1.7985  325.880   4.5879  337.901   9.3542  314.308   9.0040  183.707   2.5460  177.178   2.5410 6.529022 3.596993 
1 1 1   -4   10   25 o  282.182   2.5987  798.516   10.361  791.516   20.177  805.905   21.298  280.930   3.5911  283.433   3.7572 -2.503143 5.197329 
1 1 1   -4   10   26 o   30.394   2.7204   10.313   0.8625   11.824   1.2902   7.2653   2.6020   34.369   1.8770   26.419   5.1068 7.950081 5.440792 
1 1 1   -4   10   27 o   45.343   1.7309   21.099   1.0017   22.601   1.6312   18.708   2.5958   47.512   1.7167   43.174   3.0063 4.337791 3.461869 
1 1 1   -4   10   28 o  142.204   1.6879  202.325   3.3770  194.577   6.3099  211.246   7.2653  139.304   2.2648  145.105   2.5035 -5.801041 3.375885 
1 1 1   -4   10   29 o   34.531   1.7586   11.917   0.8455   8.9395   1.5575   15.452   1.8493   29.828   2.6108   39.233   2.3569 -9.405079 3.517262 
1 1 1   -4   10   30 o   62.823   1.1090   38.809   0.9608   33.992   1.6497   45.527   2.3009   58.254   1.4159   67.392   1.7071 -9.138168 2.217913 
1 1 1   -4   10   31 f   51.346   1.1666   26.452   0.8460   25.811   1.7265   27.067   1.6589   50.731   1.7016   51.960   1.5963 -1.229099 2.333147 
1 1 1   -4   10   32 o   89.302   1.3036   79.790   1.6412   73.507   3.0935   86.891   3.4959   85.576   1.8075   93.028   1.8790 -7.451569 2.607187 
1 1 1   -4   10   33 o   64.059   1.3259   41.678   1.1776   45.874   2.1995   36.842   2.5344   67.606   1.6268   60.513   2.0941 7.092670 2.651708 
1 1 1   -4   10   34 o   38.298   1.6781   14.574   0.8940   12.521   1.5698   17.289   2.0767   35.237   2.2275   41.359   2.5106 -6.121681 3.356282 
1 1 1   -4   10   35 o   60.843   1.3593   37.529   1.1597   33.313   2.3808   41.533   2.2610   57.453   2.0719   64.233   1.7600 -6.780090 2.718540 
1 1 1   -4   10   36 o   47.607   1.5437   22.744   1.0217   21.034   1.8094   24.963   2.3470   45.622   1.9830   49.591   2.3663 -3.968918 3.087395 
1 1 1   -4   10   37 o   46.117   1.7467   21.607   1.1359   20.330   2.1473   23.040   2.4115   44.698   2.4021   47.536   2.5365 -2.838093 3.493393 
1 1 1   -4   10   38 o   20.738   2.7409   4.6932   0.7697   5.5235   1.4500   3.7540   1.6404   23.099   3.1386   18.377   4.4944 4.721922 5.481834 
1 1 1   -4   10   39 o   28.187   2.2540   8.2409   0.8912   7.5540   1.6282   9.0716   1.9692   26.958   3.0198   29.415   3.3472 -2.456831 4.508039 
1 1 1   -4   10   40 o   37.428   1.7804   14.356   0.9349   11.790   1.7418   17.329   2.0183   33.811   2.5758   41.046   2.4586 -7.235073 3.560838 
1 1 1   -4   10   41 o   26.193   2.4589   7.3858   0.8972   7.8244   1.6773   6.8813   1.9292   27.221   3.0809   25.165   3.8332 2.055943 4.917860 
1 1 1   -4   10   42 o   12.450   3.2072   1.5134   0.7766   0.5775   1.6681   2.3286   1.4531   10.746   4.5321   14.154   4.5394 -3.407893 6.414496 
1 1 1   -4   10   43 o   12.404   3.4702   1.2254   0.9535  -0.0829   2.3931   2.0920   1.5852   11.293   5.0741   13.515   4.7354 -2.222322 6.940480 
1 1 1   -4   10   44 o   14.114   3.8519   2.2536   1.0837   2.4914   1.8033   1.8954   2.7156   14.321   5.0474   13.907   5.8200 0.4136581 7.703795 
1 1 1   -4   11    1 o  413.068   5.1833  1705.94   30.095  1645.94   56.006  1775.63   65.050  405.290   6.9093  420.847   7.7284 -15.55765 10.36663 
1 1 1   -4   11    2 o  194.337   2.6050  365.244   6.9088  295.707   11.489  470.126   17.329  171.922   3.3414  216.752   3.9975 -44.83047 5.210065 
1 1 1   -4   11    3 o  197.352   1.7331  388.923   4.8249  374.010   9.1791  405.448   10.171  193.372   2.3734  201.332   2.5260 -7.960388 3.466122 
1 1 1   -4   11    4 o  489.682   6.0508  2402.32   41.871  2512.48   86.338  2298.59   81.297  500.562   8.6242  478.802   8.4897 21.75983 12.10167 
1 1 1   -4   11    5 o  197.886   1.9555  397.847   5.2582  433.720   9.3542  351.796   12.008  208.242   2.2460  187.530   3.2017 20.71191 3.910969 
1 1 1   -4   11    6 o  562.800   9.4731  3176.20  106.629  3176.20  106.629  ?   ?   562.800   9.4731  ?   ?       ?      ? 
1 1 1   -4   11    7 f  316.208   2.7596  999.775   12.333  1028.07   25.329  972.917   24.038  320.565   3.9506  311.851   3.8542 8.714630 5.519227 
1 1 1   -4   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   11    9 o  455.133   4.5857  2092.85   28.808  2239.69   52.479  1914.16   63.867  473.061   5.5467  437.204   7.3040 35.85742 9.171415 
1 1 1   -4   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   11   13 o  597.525   5.8404  3598.93   48.048  3419.72  108.902  3740.43   85.985  583.954   9.3246  611.097   7.0353 -27.14258 11.68089 
1 1 1   -4   11   14 o  530.070   4.4344  2813.51   33.232  2722.11   65.341  2908.12   67.627  521.312   6.2670  538.828   6.2754 -17.51617 8.868815 
1 1 1   -4   11   15 o  507.797   4.2440  2581.75   30.457  2679.78   62.690  2489.12   59.237  517.157   6.0610  498.438   5.9423 18.71832 8.488061 
1 1 1   -4   11   16 o  213.389   2.0754  455.208   6.2531  444.017   12.027  467.328   13.025  210.662   2.8545  216.115   3.0135 -5.452576 4.150854 
1 1 1   -4   11   17 o  181.732   1.8762  329.131   4.7354  342.436   10.770  318.692   8.4511  184.986   2.9111  178.479   2.3675 6.507492 3.752326 
1 1 1   -4   11   18 o  131.966   1.4009  173.142   2.5965  158.110   4.7677  191.118   5.7016  125.717   1.8962  138.214   2.0626 -12.49661 2.801780 
1 1 1   -4   11   19 o  109.349   1.3424  119.560   2.0748  113.925   4.0550  125.464   4.2486  106.713   1.9000  111.986   1.8969 -5.273750 2.684813 
1 1 1   -4   11   20 o  204.523   2.7307  418.726   11.170  418.726   11.170  ?   ?   204.523   2.7307  ?   ?       ?      ? 
1 1 1   -4   11   21 o  150.304   1.6650  225.772   3.5338  244.635   7.3482  208.297   6.8075  156.343   2.3500  144.264   2.3594 12.07880 3.330078 
1 1 1   -4   11   22 o  150.386   2.3063  226.329   6.9366  226.329   6.9366  ?   ?   150.386   2.3063  ?   ?       ?      ? 
1 1 1   -4   11   23 o  102.127   1.4407  103.304   2.0526   93.407   3.6587  115.953   4.6756   96.617   1.8934  107.637   2.1719 -11.01974 2.881377 
1 1 1   -4   11   24 o  155.443   1.6969  241.898   3.7300  241.892   7.4127  241.904   7.5080  155.442   2.3844  155.444   2.4150 -0.1708984E-02 3.393758 
1 1 1   -4   11   25 o  191.458   2.0006  365.704   5.3955  402.266   11.591  333.862   10.095  200.365   2.8924  182.551   2.7649 17.81317 4.001297 
1 1 1   -4   11   26 o   29.511   1.7725   9.3565   0.6684   13.182   1.2810   5.1825   1.3978   36.290   1.7650   22.733   3.0744 13.55732 3.544981 
1 1 1   -4   11   27 o   90.881   1.2701   81.967   1.6162   73.544   2.9184   92.421   3.6219   85.703   1.7026   96.060   1.8852 -10.35773 2.540272 
1 1 1   -4   11   28 o   80.321   1.2796   64.657   1.4490   72.330   2.9737   57.363   2.8262   84.976   1.7497   75.666   1.8676 9.309555 2.559177 
1 1 1   -4   11   29 o   73.492   1.3195   52.945   1.3286   62.770   3.2532   46.163   2.2456   79.108   2.0562   67.877   1.6542 11.23114 2.639004 
1 1 1   -4   11   30 o   68.769   1.2115   46.773   1.1577   41.619   2.0337   53.585   2.6880   64.444   1.5779   73.094   1.8387 -8.650978 2.422917 
1 1 1   -4   11   31 o   71.432   1.1910   50.323   1.1801   67.031   2.7126   37.457   2.0890   81.755   1.6590   61.109   1.7092 20.64614 2.381931 
1 1 1   -4   11   32 o   14.982   2.7029   2.1300   0.6418   0.4454   1.1274   4.3561   1.4899   9.5771   3.8490   20.386   3.7959 -10.80894 5.405847 
1 1 1   -4   11   33 o   53.853   1.3492   29.345   1.0179   32.944   1.9937   25.590   2.0797   57.273   1.7406   50.433   2.0619 6.839878 2.698323 
1 1 1   -4   11   34 o   64.911   1.4438   42.285   1.3200   39.156   2.4699   45.877   2.8355   62.356   1.9805   67.467   2.1014 -5.110638 2.887563 
1 1 1   -4   11   35 o   17.999   2.5333   3.3969   0.6317   2.2303   1.1766   4.7493   1.3640   14.446   3.9571   21.553   3.1643 -7.106601 5.066678 
1 1 1   -4   11   36 o   46.881   1.5181   22.065   0.9980   18.444   1.8248   26.435   2.2026   42.677   2.1379   51.086   2.1558 -8.409107 3.036128 
1 1 1   -4   11   37 o   42.646   1.7470   18.466   1.0497   16.380   1.9784   20.825   2.2364   40.090   2.4674   45.202   2.4738 -5.111526 3.493947 
1 1 1   -4   11   38 o   22.877   2.7211   5.6502   0.8435   6.3375   1.6067   4.8906   1.7756   24.698   3.2525   21.056   4.3633 3.642899 5.442216 
1 1 1   -4   11   39 o   39.345   2.0676   16.056   1.1499   16.755   2.3531   15.388   2.2487   40.180   2.9283   38.510   2.9196 1.669910 4.135107 
1 1 1   -4   11   40 o   37.237   1.8961   14.251   0.9797   10.405   1.7910   18.896   2.1627   31.655   2.8289   42.820   2.5254 -11.16466 3.792114 
1 1 1   -4   11   41 o   33.941   2.2482   12.212   1.0786   11.695   2.1166   12.749   2.1995   33.204   3.1873   34.677   3.1715 -1.473385 4.496315 
1 1 1   -4   11   42 o   22.714   3.0053   6.0827   0.8923   4.7923   2.0675   7.0625   1.5698   19.701   5.1787   25.727   3.0508 -6.026659 6.010509 
1 1 1   -4   11   43 o   24.397   3.1284   6.9452   1.0493   5.7047   2.0275   8.2760   2.1750   21.694   4.8006   27.100   4.0128 -5.405931 6.256889 
1 1 1   -4   11   44 o   19.311   4.3441   5.2631   1.3360   5.3391   2.4299   5.1702   2.9676   19.828   5.7770   18.794   6.4893 1.033581 8.688162 
1 1 1   -4   12    1 o  488.961   5.8500  2394.85   40.397  2461.21   83.924  2333.26   77.891  495.457   8.4693  482.464   8.0722 12.99252 11.69998 
1 1 1   -4   12    2 o  392.973   4.7742  1546.47   26.526  1521.18   52.184  1572.61   53.950  389.712   6.6952  396.233   6.8079 -6.521820 9.548477 
1 1 1   -4   12    3 f  388.608   4.9336  1511.99   27.085  1487.44   52.528  1538.12   55.920  385.368   6.8153  391.848   7.1354 -6.480103 9.867217 
1 1 1   -4   12    4 o  657.083   11.005   0.0000   0.0000  ?   ?   4334.44  144.630  ?   ?   657.083   11.005      ?      ? 
1 1 1   -4   12    5 o  399.680   4.8769  1598.58   38.984  1598.58   38.984  ?   ?   399.680   4.8769  ?   ?       ?      ? 
1 1 1   -4   12    6 o  294.814   2.9399  876.413   11.384  901.195   18.828  838.514   28.794  300.158   3.1364  289.470   4.9735 10.68735 5.879890 
1 1 1   -4   12    7 o  217.362   2.0737  472.292   6.3623  480.252   13.265  464.956   12.227  219.120   3.0269  215.605   2.8354 3.514359 4.147456 
1 1 1   -4   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   12   11 o   97.471   1.5266   91.055   2.0211  124.186   5.1640   69.750   3.3208  111.430   2.3172   83.512   1.9882 27.91845 3.053253 
1 1 1   -4   12   12 o  199.542   1.8944  397.927   5.3419  381.880   10.368  414.981   11.019  195.397   2.6531  203.688   2.7049 -8.291534 3.788854 
1 1 1   -4   12   13 o  117.180   1.3549  137.281   2.2423  138.943   4.6418  135.727   4.3377  117.866   1.9691  116.495   1.8617 1.371338 2.709877 
1 1 1   -4   12   14 o  164.525   1.6807  270.427   3.9064  255.974   7.5418  285.957   8.1039  159.971   2.3572  169.079   2.3965 -9.108719 3.361498 
1 1 1   -4   12   15 o  297.806   2.6953  887.453   11.343  895.309   23.273  879.983   22.128  299.086   3.8908  296.526   3.7311 2.560547 5.390684 
1 1 1   -4   12   16 o  340.856   3.0665  1163.19   14.780  1146.12   29.190  1180.71   29.940  338.324   4.3139  343.387   4.3595 -5.063202 6.133097 
1 1 1   -4   12   17 o  238.402   3.3587  568.943   16.014  568.943   16.014  ?   ?   238.402   3.3587  ?   ?       ?      ? 
1 1 1   -4   12   18 o   55.905   1.1475   31.310   0.9051   32.766   1.7756   29.795   1.8463   57.234   1.5512   54.576   1.6915 2.657486 2.295044 
1 1 1   -4   12   19 o  148.960   1.5642  220.843   3.2785  245.087   7.1117  200.107   6.0826  156.502   2.2721  141.418   2.1506 15.08374 3.128456 
1 1 1   -4   12   20 o  197.038   1.9194  386.256   5.3052  356.723   9.6952  421.945   11.717  188.783   2.5678  205.294   2.8536 -16.51135 3.838862 
1 1 1   -4   12   21 o  214.658   2.6327  467.123   7.7629  505.030   14.054  420.351   17.341  224.565   3.1292  204.751   4.2348 19.81393 5.265490 
1 1 1   -4   12   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   12   23 o   98.835   1.3321   97.698   1.8592   99.308   3.8584   96.200   3.5881   99.619   1.9366   98.051   1.8297 1.568085 2.664238 
1 1 1   -4   12   24 o   93.749   1.3328   86.309   1.7355  105.440   4.0643   72.051   3.0290  102.643   1.9798   84.855   1.7848 17.78802 2.665540 
1 1 1   -4   12   25 o  204.397   2.0350  417.174   5.8550  392.156   10.927  446.054   12.614  197.836   2.7617  210.958   2.9896 -13.12244 4.069944 
1 1 1   -4   12   26 o   61.693   1.5626   37.109   1.3298   29.651   2.2702   47.656   3.2102   54.414   2.0861   68.972   2.3272 -14.55826 3.125291 
1 1 1   -4   12   27 o   72.053   1.2760   51.676   1.2761   49.213   2.2641   54.857   2.9245   70.109   1.6147   73.997   1.9761 -3.887894 2.551908 
1 1 1   -4   12   28 o  116.669   1.3336  136.072   2.1941  151.926   4.6172  121.716   4.1810  123.130   1.8749  110.208   1.8969 12.92258 2.667112 
1 1 1   -4   12   29 o  105.607   1.3761  111.841   2.0551  111.455   4.1349  112.223   4.0858  105.424   1.9611  105.791   1.9311 -0.3671188 2.752241 
1 1 1   -4   12   30 o   86.890   1.3230   75.340   1.6174   86.904   3.4867   65.335   3.0167   93.076   1.8731   80.704   1.8690 12.37191 2.646037 
1 1 1   -4   12   31 o   26.567   1.8551   7.2150   0.6820   8.3405   1.3025   5.9781   1.4316   28.799   2.2614   24.335   2.9413 4.464201 3.710159 
1 1 1   -4   12   32 o  101.075   1.5275  102.578   2.1730   87.838   4.1472  118.803   4.5650   93.443   2.2191  108.707   2.0997 -15.26363 3.055004 
1 1 1   -4   12   33 o   39.095   1.5256   15.343   0.8378   12.755   1.5790   18.269   1.7848   35.585   2.2186   42.605   2.0946 -7.019711 3.051203 
1 1 1   -4   12   34 o   54.736   1.4032   30.217   1.0815   34.290   2.2149   26.330   2.1135   58.362   1.8975   51.110   2.0676 7.252186 2.806376 
1 1 1   -4   12   35 o   13.548   2.5536   1.2782   0.6707   4.1933   1.4592  -1.2012   1.2411   19.844   3.8127   7.2510   3.3982 12.59301 5.107267 
1 1 1   -4   12   36 o   62.156   1.4448   38.487   1.2312   35.039   2.1012   43.367   2.9737   58.931   1.7828   65.381   2.2741 -6.449249 2.889646 
1 1 1   -4   12   37 o   31.204   1.8939   10.193   0.8065   12.294   1.5329   7.8612   1.7019   34.791   2.2031   27.617   3.0812 7.173880 3.787786 
1 1 1   -4   12   38 o   37.039   1.7041   14.039   0.8909   13.053   1.7818   15.025   1.7818   35.707   2.4949   38.370   2.3218 -2.662384 3.408165 
1 1 1   -4   12   39 o   21.533   2.7279   4.9540   0.8062   4.0673   1.4500   6.0641   1.8155   19.215   3.9088   23.850   3.8061 -4.635227 5.455801 
1 1 1   -4   12   40 f   32.146   2.0997   10.761   0.9522   9.7597   1.8125   11.870   2.0060   30.576   2.9639   33.715   2.9750 -3.138937 4.199397 
1 1 1   -4   12   41 o   14.186   3.6330   1.7383   1.0548  -0.2765   2.0675   3.8369   2.1535   10.624   4.7462   17.749   5.5017 -7.124652 7.266001 
1 1 1   -4   12   42 o   28.042   2.2761   8.3020   0.8717   7.5540   1.4807   9.3727   2.1197   26.779   2.7647   29.305   3.6166 -2.526163 4.552268 
1 1 1   -4   12   43 o   17.237   3.4004   3.6581   0.9942   5.4682   1.7541   1.2902   2.2948   21.677   4.1957   12.797   5.3522 8.880546 6.800779 
1 1 1   -4   13    1 f   25.956   1.7688   7.0155   0.5982   10.730   1.2626   3.6710   1.1366   32.755   1.9273   19.157   2.9666 13.59822 3.537681 
1 1 1   -4   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   13    3 o  203.619   2.3361  420.159   6.4021  384.141   15.151  446.515   11.087  195.951   3.8660  211.287   2.6236 -15.33606 4.672235 
1 1 1   -4   13    4 o  343.109   3.7393  1131.33   16.000  1345.97   47.309  1021.63   24.177  366.655   6.4514  319.564   3.7828 47.09094 7.478625 
1 1 1   -4   13    5 o  583.315   6.7305  3406.81   78.520  3406.81   78.520  ?   ?   583.315   6.7305  ?   ?       ?      ? 
1 1 1   -4   13    6 o  209.178   2.2372  434.065   6.0464  423.118   9.6430  452.468   16.211  205.683   2.3441  212.672   3.8113 -6.988495 4.474442 
1 1 1   -4   13    7 o  187.576   2.0476  352.956   5.0131  356.435   8.1777  347.446   12.955  188.783   2.1659  186.369   3.4755 2.413696 4.095157 
1 1 1   -4   13    8 o  220.618   2.5902  468.080   7.2308  420.286   11.056  558.422   20.899  204.989   2.6968  236.247   4.4231 -31.25853 5.180361 
1 1 1   -4   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   13   10 o  113.531   1.9780  128.907   4.4913  128.907   4.4913  ?   ?   113.531   1.9780  ?   ?       ?      ? 
1 1 1   -4   13   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   13   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   13   13 o  407.773   3.4395  1663.06   19.807  1620.19   38.173  1709.30   41.168  402.325   4.7440  413.221   4.9813 -10.89566 6.878901 
1 1 1   -4   13   14 o  118.071   1.3447  130.961   2.0840  181.911   5.8276  102.599   3.2440  134.858   2.1606  101.284   1.6015 33.57372 2.689425 
1 1 1   -4   13   15 o  190.796   1.8470  363.632   4.9752  347.572   9.5263  381.189   10.414  186.395   2.5554  195.197   2.6676 -8.802399 3.694057 
1 1 1   -4   13   16 o  154.827   1.6016  239.175   3.4985  219.983   6.6478  260.496   7.3851  148.289   2.2415  161.366   2.2883 -13.07692 3.203226 
1 1 1   -4   13   17 o   41.832   1.1241   17.455   0.6632   15.747   1.2595   19.354   1.4008   39.677   1.5872   43.987   1.5923 -4.309551 2.248266 
1 1 1   -4   13   18 o   21.316   1.5638   4.6784   0.4525   5.7385   0.8571   3.4929   0.9585   23.951   1.7893   18.682   2.5652 5.268644 3.127580 
1 1 1   -4   13   19 o  369.634   3.2837  1368.86   17.146  1320.82   33.104  1420.48   35.568  362.931   4.5606  376.336   4.7255 -13.40500 6.567321 
1 1 1   -4   13   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   13   22 o  245.311   3.3536   0.0000   0.0000  ?   ?   602.861   16.454  ?   ?   245.311   3.3536      ?      ? 
1 1 1   -4   13   23 o   87.411   1.2892   76.375   1.5919   81.709   3.2901   71.375   3.0843   90.365   1.8205   84.457   1.8259 5.907738 2.578404 
1 1 1   -4   13   24 o  202.399   2.8459  410.370   11.520  410.370   11.520  ?   ?   202.399   2.8459  ?   ?       ?      ? 
1 1 1   -4   13   25 o   63.529   1.2362   39.259   1.0826   52.304   2.6112   30.020   1.8493   72.289   1.8061   54.769   1.6883 17.52038 2.472316 
1 1 1   -4   13   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   13   27 o   62.583   1.2795   39.651   1.1146   44.863   2.1381   33.973   2.3286   66.938   1.5971   58.228   1.9995 8.709114 2.559056 
1 1 1   -4   13   28 o   33.871   1.3762   11.366   0.6522   9.6522   1.1735   13.511   1.4684   31.032   1.8908   36.709   2.0001 -5.677185 2.752331 
1 1 1   -4   13   29 f   61.772   1.2787   38.224   1.1096   37.801   2.0736   38.710   2.3869   61.415   1.6882   62.129   1.9209 -0.7142525 2.557339 
1 1 1   -4   13   30 o   85.267   1.2998   72.023   1.5381   65.050   2.6972   81.276   3.5789   80.548   1.6743   89.987   1.9886 -9.439163 2.599536 
1 1 1   -4   13   31 o   20.723   2.1672   4.2819   0.6257   3.7509   1.1059   4.9736   1.4408   19.278   2.8684   22.169   3.2495 -2.891651 4.334373 
1 1 1   -4   13   32 o   22.403   2.6208   5.6674   0.7261   7.5295   1.2841   3.2440   1.6712   27.343   2.3481   17.463   4.6862 9.880301 5.241621 
1 1 1   -4   13   33 o   87.497   1.3723   77.074   1.6925   78.729   3.2594   75.285   3.5205   88.500   1.8415   86.493   2.0351 2.006630 2.744585 
1 1 1   -4   13   34 o   21.553   2.5132   4.8869   0.7158   5.2009   1.2626   4.4759   1.6527   22.637   2.7888   20.469   4.1817 2.167824 5.026368 
1 1 1   -4   13   35 o   25.383   2.2461   6.5583   0.8019   7.3851   1.7449   5.8552   1.4838   26.841   3.2505   23.926   3.1008 2.914841 4.492276 
1 1 1   -4   13   36 o   41.446   1.5996   17.387   0.9319   16.819   1.7357   18.045   2.0122   40.751   2.1296   42.141   2.3874 -1.390270 3.199244 
1 1 1   -4   13   37 f   31.551   2.0220   10.230   0.9014   10.012   1.8309   10.442   1.7756   31.198   2.9344   31.905   2.7826 -0.7078362 4.043963 
1 1 1   -4   13   38 o   19.252   3.1023   4.1288   0.8264   4.2639   1.6527   3.9936   1.6527   19.592   4.3334   18.912   4.4405 0.6790791 6.204540 
1 1 1   -4   13   39 o   42.789   1.9049   18.869   1.1453   17.858   2.1197   20.057   2.4914   41.623   2.5463   43.955   2.8340 -2.332657 3.809873 
1 1 1   -4   13   40 f   43.567   1.7598   19.549   1.0772   20.441   2.3347   18.785   1.9999   44.407   2.6288   42.727   2.3403 1.679855 3.519580 
1 1 1   -4   13   41 o   13.336   3.4278   1.6783   0.9046   2.8416   1.7080   0.3686   1.9231   15.570   4.9143   11.102   4.7802 4.468192 6.855656 
1 1 1   -4   13   42 o   19.582   3.5236   4.6522   0.9797   4.2793   2.0951   4.9797   1.8401   18.591   5.3473   20.574   4.5900 -1.982815 7.047115 
1 1 1   -4   13   43 o   31.292   2.5444   10.545   1.0989   8.5709   1.8801   13.323   2.6450   28.047   3.3517   34.537   3.8292 -6.490856 5.088831 
1 1 1   -4   14    1 o  540.968   6.5474  2933.32   50.084  2864.38   99.195  3003.64  101.161  534.546   9.2784  547.391   9.2403 -12.84521 13.09472 
1 1 1   -4   14    2 f   99.937   1.8257   99.786   2.5769   92.412   4.9889  107.664   5.3299   96.122   2.5951  103.752   2.5686 -7.629807 3.651328 
1 1 1   -4   14    3 o  293.374   3.0722  872.437   12.309  782.889   27.912  943.082   22.020  279.706   4.9896  307.042   3.5858 -27.33624 6.144423 
1 1 1   -4   14    4 o  314.678   3.3007  998.892   14.325  925.279   31.998  1058.56   25.937  304.071   5.2616  325.286   3.9868 -21.21490 6.601418 
1 1 1   -4   14    5 o  343.006   3.3517  1140.42   14.027  1062.37   20.973  1298.02   42.354  325.896   3.2177  360.116   5.8806 -34.21964 6.703308 
1 1 1   -4   14    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   14    9 o  601.570   7.0613  3629.08   60.062  3523.98  119.286  3735.67  120.975  592.784   10.061  610.356   9.9102 -17.57111 14.12253 
1 1 1   -4   14   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   14   11 o  289.317   2.5667  836.733   10.492  865.056   21.685  810.184   20.327  294.055   3.6873  284.580   3.5715 9.475189 5.133370 
1 1 1   -4   14   12 o  343.366   2.9409  1179.67   14.279  1195.46   28.877  1164.21   28.247  345.639   4.1773  341.093   4.1407 4.546112 5.881748 
1 1 1   -4   14   13 o  117.390   1.2444  138.247   2.0567  152.847   4.1042  123.580   4.1226  123.623   1.6600  111.157   1.8544 12.46573 2.488835 
1 1 1   -4   14   14 o   83.706   1.0672   70.069   1.2631   70.659   2.5620   69.495   2.4914   84.053   1.5241   83.358   1.4944 0.6951599 2.134471 
1 1 1   -4   14   15 o   43.284   1.0725   18.260   0.6262   28.533   1.5114   10.995   1.0691   53.412   1.4149   33.155   1.6122 20.25708 2.144998 
1 1 1   -4   14   16 f  344.151   4.1963   0.0000   0.0000  ?   ?   1186.28   28.883  ?   ?   344.151   4.1963      ?      ? 
1 1 1   -4   14   17 o  178.634   1.8993  317.052   4.7422  345.612   10.654  294.141   8.5463  185.822   2.8666  171.447   2.4924 14.37564 3.798644 
1 1 1   -4   14   18 o  308.382   2.7522  952.568   11.999  992.252   24.370  914.079   23.636  314.711   3.8718  302.054   3.9125 12.65717 5.504462 
1 1 1   -4   14   19 o   52.540   1.0540   27.631   0.7802   27.995   1.4930   27.233   1.6343   52.903   1.4111   52.177   1.5661 0.7264824 2.108043 
1 1 1   -4   14   20 o  166.145   1.6625  276.285   3.9060  278.391   7.7783  274.160   7.8459  166.782   2.3319  165.508   2.3702 1.274246 3.325016 
1 1 1   -4   14   21 o  226.932   2.2865  515.074   7.3288  541.268   15.246  490.828   14.113  232.475   3.2791  221.388   3.1873 11.08743 4.572941 
1 1 1   -4   14   22 o   85.211   1.2526   71.756   1.4916   84.127   3.3853   62.011   2.6665   91.693   1.8460   78.728   1.6935 12.96576 2.505131 
1 1 1   -4   14   23 o  236.408   3.2363  560.022   15.302  560.022   15.302  ?   ?   236.408   3.2363  ?   ?       ?      ? 
1 1 1   -4   14   24 o  146.943   2.2934  216.186   6.7400  216.186   6.7400  ?   ?   146.943   2.2934  ?   ?       ?      ? 
1 1 1   -4   14   25 o   57.846   1.3690   33.476   1.1190   35.626   2.2979   31.436   2.1811   59.655   1.9259   56.037   1.9462 3.618568 2.738028 
1 1 1   -4   14   26 o  108.500   1.7777  119.390   2.6457  128.597   4.7677  107.910   5.9443  113.297   2.1041  103.703   2.8660 9.593246 3.555455 
1 1 1   -4   14   27 o  149.895   1.6688  225.337   3.5373  222.158   7.0410  228.547   7.1086  148.831   2.3654  150.958   2.3545 -2.127213 3.337502 
1 1 1   -4   14   28 f   68.521   1.1880   46.577   1.1364   52.249   2.5805   42.114   2.0306   72.203   1.7870   64.840   1.5658 7.362953 2.375943 
1 1 1   -4   14   29 o  118.822   1.6120  141.621   2.7003  138.218   5.1272  145.407   5.7047  117.336   2.1848  120.307   2.3709 -2.970825 3.224053 
1 1 1   -4   14   30 o   29.893   1.8456   9.2100   0.7519   12.027   1.5053   6.3990   1.5022   34.600   2.1753   25.187   2.9822 9.413008 3.691226 
1 1 1   -4   14   31 o   39.021   1.6298   15.308   0.8987   14.472   1.7510   16.189   1.8463   37.927   2.3084   40.115   2.3012 -2.187874 3.259523 
1 1 1   -4   14   32 o   40.384   1.4598   15.876   0.8095   11.760   1.3701   21.820   1.9784   34.199   2.0031   46.570   2.1241 -12.37052 2.919653 
1 1 1   -4   14   33 o   18.338   2.5921   3.5204   0.6521   3.7233   1.2042   3.2809   1.4223   19.143   3.1453   17.534   4.1210 1.609087 5.184206 
1 1 1   -4   14   34 o   61.352   1.3309   37.918   1.1540   37.521   2.3470   38.302   2.2702   61.027   1.9229   61.677   1.8404 -0.6505394 2.661712 
1 1 1   -4   14   35 o   8.3351   2.7093  -1.0564   0.7212  -0.2642   1.1735  -2.3194   1.8708   8.2895   3.6512   8.3806   4.0037 -0.9111881E-01 5.418583 
1 1 1   -4   14   36 o   15.847   3.3813   2.6604   0.8775   3.7386   1.6251   1.3947   1.9077   18.461   4.4475   13.233   5.0945 5.228271 6.762698 
1 1 1   -4   14   37 o   39.498   1.5785   15.970   0.8724   18.632   1.7480   13.317   1.7418   42.860   2.0391   36.135   2.4102 6.725380 3.157062 
1 1 1   -4   14   38 o   23.124   2.3910   5.6530   0.7452   3.9936   1.3763   7.6124   1.6251   19.160   3.7244   27.089   2.9996 -7.928753 4.782077 
1 1 1   -4   14   39 o   10.158   3.0318  -0.5671   0.8652   1.4531   1.6527  -2.7863   1.8155   12.619   4.7747   7.6963   3.7377 4.922936 6.063628 
1 1 1   -4   14   40 o   13.819   3.3530   1.7642   0.8310   0.3502   1.4346   3.7110   1.9753   9.9564   4.2013   17.681   5.2269 -7.724744 6.706070 
1 1 1   -4   14   41 o   15.962   3.3148   2.5701   0.9053   0.2888   1.5667   5.6924   2.1443   10.115   4.3336   21.809   5.0172 -11.69440 6.629672 
1 1 1   -4   14   42 o   25.092   2.3462   6.7515   0.8280   5.7631   1.5514   7.8827   1.7756   23.110   3.3564   27.073   3.2793 -3.963024 4.692468 
1 1 1   -4   14   43 o   40.921   2.4658   18.216   1.3304   17.547   2.1842   19.258   3.4038   40.719   2.6820   41.122   4.1386 -0.4030952 4.931678 
1 1 1   -4   15    1 o  195.089   2.1118  384.036   5.7535  449.089   11.416  317.933   11.600  211.897   2.6937  178.282   3.2532 33.61504 4.223665 
1 1 1   -4   15    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   15    3 o  374.011   4.0178  1371.02   19.418  1520.28   53.029  1284.78   30.637  389.670   6.8043  358.353   4.2747 31.31732 8.035668 
1 1 1   -4   15    4 o  446.675   4.7000  1985.62   27.605  2051.83   71.458  1943.94   44.983  452.601   7.8941  440.750   5.1030 11.85043 9.399906 
1 1 1   -4   15    5 o  441.740   5.4174  1952.87   47.862  1952.87   47.862  ?   ?   441.740   5.4174  ?   ?       ?      ? 
1 1 1   -4   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   15    8 o  213.801   2.2769  462.352   6.4008  481.284   10.648  433.818   16.048  219.364   2.4269  208.239   3.8533 11.12416 4.553871 
1 1 1   -4   15    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   15   10 o  125.987   1.5146  158.708   2.6977  161.596   5.5019  155.928   5.2931  127.111   2.1642  124.863   2.1195 2.248672 3.029251 
1 1 1   -4   15   11 o  584.485   6.7523  3427.44   55.797  3557.37  112.742  3300.12  110.469  595.468   9.4667  573.501   9.6311 21.96710 13.50468 
1 1 1   -4   15   12 o  397.828   3.3375  1582.67   18.737  1543.03   35.853  1626.07   39.248  392.628   4.5658  403.028   4.8691 -10.40012 6.674955 
1 1 1   -4   15   13 o  371.572   3.1507  1381.02   16.543  1437.39   34.139  1328.03   32.096  378.917   4.5048  364.226   4.4061 14.69034 6.301354 
1 1 1   -4   15   14 o  270.575   2.4347  728.319   9.2579  804.618   20.254  664.080   17.053  283.542   3.5715  257.607   3.3098 25.93491 4.869379 
1 1 1   -4   15   15 o  241.779   2.2448  583.959   7.6573  558.308   14.564  612.397   16.146  236.197   3.0831  247.362   3.2637 -11.16565 4.489694 
1 1 1   -4   15   16 o  311.229   2.8903  969.043   12.702  1010.96   26.505  930.465   24.392  317.673   4.1718  304.785   4.0015 12.88806 5.780598 
1 1 1   -4   15   17 o  141.548   1.6138  199.398   3.2142  174.041   5.9873  228.787   6.9396  131.885   2.2699  151.211   2.2947 -19.32574 3.227697 
1 1 1   -4   15   18 o  208.948   2.0789  437.067   6.1430  432.525   12.205  441.670   12.368  207.856   2.9359  210.041   2.9442 -2.185303 4.157863 
1 1 1   -4   15   19 o  321.817   2.8616  1038.16   13.023  1044.66   25.971  1031.63   26.121  322.832   4.0223  320.803   4.0712 2.029114 5.723107 
1 1 1   -4   15   20 o  203.621   4.1165  415.644   16.764  415.644   16.764  ?   ?   203.621   4.1165  ?   ?       ?      ? 
1 1 1   -4   15   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   15   22 o  198.068   2.8879  392.912   11.440  392.912   11.440  ?   ?   198.068   2.8879  ?   ?       ?      ? 
1 1 1   -4   15   23 o   43.692   1.1312   19.096   0.6984   18.936   1.3609   19.264   1.4346   43.504   1.5641   43.879   1.6347 -0.3749657 2.262457 
1 1 1   -4   15   24 o  109.398   1.3868  119.400   2.1337  113.470   3.9690  126.293   4.6141  106.476   1.8638  112.320   2.0540 -5.844460 2.773587 
1 1 1   -4   15   25 o   83.996   1.4017   70.820   1.6561   80.747   3.3669   61.210   3.2594   89.809   1.8745   78.183   2.0845 11.62688 2.803333 
1 1 1   -4   15   26 o  108.884   1.3510  118.694   2.0785  126.708   4.2609  111.062   4.0581  112.472   1.8942  105.296   1.9270 7.175667 2.702088 
1 1 1   -4   15   27 o  140.147   1.6779  197.559   3.3128  211.575   6.5034  183.008   6.7523  145.251   2.2387  135.043   2.5000 10.20818 3.355870 
1 1 1   -4   15   28 o   39.252   1.4108   15.695   0.7633   11.517   1.5114   19.959   1.5421   33.876   2.2308   44.627   1.7278 -10.75133 2.821669 
1 1 1   -4   15   29 o   33.598   1.6283   11.300   0.7712   12.389   1.6435   10.337   1.4531   35.115   2.3402   32.080   2.2647 3.034843 3.256608 
1 1 1   -4   15   30 o   84.187   1.1524   70.324   1.3530   63.501   2.4084   79.070   3.0874   79.593   1.5130   88.782   1.7387 -9.188889 2.304842 
1 1 1   -4   15   31 o   18.102   2.7965   3.4839   0.7038   4.2240   1.2902   2.5958   1.5483   20.435   3.1569   15.768   4.6169 4.667227 5.593017 
1 1 1   -4   15   32 o   67.298   1.2883   45.338   1.2168   47.828   2.6604   43.238   2.2426   68.976   1.9285   65.620   1.7087 3.355919 2.576575 
1 1 1   -4   15   33 o  130.555   1.6560  172.330   3.0507  162.625   6.1839  181.779   6.0211  126.871   2.4371  134.240   2.2427 -7.368637 3.311949 
1 1 1   -4   15   34 o   54.049   1.5418   30.098   1.1444   35.687   2.1780   23.909   2.4115   59.523   1.8296   48.574   2.4823 10.94944 3.083699 
1 1 1   -4   15   35 o   10.804   3.0788  -0.0612   0.8279  -1.8647   1.6589   1.7357   1.6527   8.0718   3.8243   13.536   4.8259 -5.464004 6.157546 
1 1 1   -4   15   36 o   48.676   1.5483   24.086   1.0626   25.590   2.0920   22.533   2.1596   50.257   2.0813   47.094   2.2929 3.162224 3.096640 
1 1 1   -4   15   37 f   14.065   3.4884   1.8716   0.9001   0.8509   1.8125   2.8785   1.7879   11.970   4.8514   16.159   5.0138 -4.188785 6.976702 
1 1 1   -4   15   38 o   24.284   3.0443   6.4262   1.0177   5.3637   1.9200   7.6247   2.1658   21.881   4.5395   26.687   4.0577 -4.806362 6.088700 
1 1 1   -4   15   39 o   41.909   1.6589   18.106   0.9761   20.358   1.9384   15.821   1.9661   44.623   2.1720   39.195   2.5081 5.428623 3.317855 
1 1 1   -4   15   40 o   34.077   2.0784   11.998   0.9838   14.229   2.2979   10.328   1.7203   36.692   3.1313   31.462   2.7340 5.230194 4.156863 
1 1 1   -4   15   41 o   30.226   2.6443   10.204   1.0725   11.468   1.9200   8.6047   2.4299   32.911   2.9169   27.542   4.4114 5.369438 5.288562 
1 1 1   -4   15   42 o   21.443   3.2974   5.5260   0.9829   4.4882   2.1473   6.4020   1.8125   18.831   5.4127   24.055   3.7674 -5.224020 6.594735 
1 1 1   -4   15   43 o   13.734   4.3122   0.5915   1.7501   2.2764   2.9184  -1.9323   4.3715   14.659   6.0772   12.809   6.1193 1.849985 8.624309 
1 1 1   -4   16    1 o  181.164   2.3506  326.622   5.4974  321.518   8.7859  335.155   14.687  179.295   2.4501  183.033   4.0122 -3.738297 4.701131 
1 1 1   -4   16    2 o  179.190   2.0506  323.168   4.9269  332.089   8.3743  310.419   11.969  182.220   2.2978  176.160   3.3971 6.060181 4.101223 
1 1 1   -4   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   16    7 o  611.980   7.1406  3750.60   87.398  3750.60   87.398  ?   ?   611.980   7.1406  ?   ?       ?      ? 
1 1 1   -4   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   16    9 o  109.836   1.1621  119.032   1.7831  142.535   4.0550  100.586   3.1826  119.382   1.6983  100.289   1.5867 19.09362 2.324221 
1 1 1   -4   16   10 o  396.164   3.3326  1569.94   18.660  1532.98   36.372  1608.87   38.317  391.383   4.6467  400.945   4.7783 -9.562317 6.665134 
1 1 1   -4   16   11 o  320.117   2.7730  1024.41   12.542  1075.67   25.937  976.398   24.287  327.863   3.9554  312.371   3.8876 15.49194 5.546047 
1 1 1   -4   16   12 o  292.024   2.6704  853.212   11.023  895.272   22.432  812.574   21.673  299.100   3.7499  284.948   3.8030 14.15195 5.340798 
1 1 1   -4   16   13 o  135.795   1.5403  183.117   2.9365  205.520   6.4758  164.530   5.3729  143.337   2.2589  128.252   2.0947 15.08519 3.080649 
1 1 1   -4   16   14 o  137.963   1.4884  190.519   2.9006  185.472   5.9075  195.388   5.6986  136.165   2.1692  139.760   2.0387 -3.595459 2.976877 
1 1 1   -4   16   15 o  324.246   2.9120  1051.72   13.333  1095.18   27.802  1011.67   25.620  330.663   4.2039  317.828   4.0306 12.83517 5.823934 
1 1 1   -4   16   16 o   67.116   1.0607   44.015   0.9798   53.404   2.3747   37.420   1.6681   73.067   1.6250   61.166   1.3636 11.90149 2.121307 
1 1 1   -4   16   17 o  102.101   1.2901  103.308   1.8458  118.422   4.1226   91.054   3.3423  108.798   1.8946   95.404   1.7517 13.39384 2.580296 
1 1 1   -4   16   18 o  236.933   2.2834  561.655   7.6400  579.059   15.898  545.553   14.709  240.455   3.3057  233.411   3.1508 7.044357 4.566782 
1 1 1   -4   16   19 o  385.743   3.4049  1493.56   18.560  1510.77   36.440  1475.70   37.826  388.041   4.6954  383.445   4.9323 4.596497 6.809880 
1 1 1   -4   16   20 o  144.843   2.3160  209.953   6.7092  209.953   6.7092  ?   ?   144.843   2.3160  ?   ?       ?      ? 
1 1 1   -4   16   21 o   95.159   1.3581   90.621   1.8265   91.198   3.5881   90.022   3.7202   95.470   1.8792   94.849   1.9611 0.6203308 2.716109 
1 1 1   -4   16   22 o  203.371   2.0758  413.410   5.9582  440.371   12.534  388.979   11.357  209.672   2.9889  197.070   2.8815 12.60202 4.151698 
1 1 1   -4   16   23 o  177.643   1.9364  310.183   4.7809  382.451   11.164  256.051   8.3620  195.389   2.8568  159.896   2.6148 35.49284 3.872775 
1 1 1   -4   16   24 o  125.275   1.4438  157.044   2.5518  158.991   5.3361  155.259   4.8906  126.014   2.1172  124.537   1.9635 1.477226 2.887588 
1 1 1   -4   16   25 o  165.198   2.5315  274.091   5.9116  269.651   11.572  278.728   12.085  163.841   3.5315  166.555   3.6280 -2.714264 5.063021 
1 1 1   -4   16   26 o   36.945   1.2837   13.772   0.6632   15.194   1.2749   12.230   1.3824   38.954   1.6364   34.937   1.9784 4.016743 2.567472 
1 1 1   -4   16   27 o   61.719   1.1968   38.146   1.0377   45.112   2.1750   31.789   1.9845   67.110   1.6204   56.327   1.7616 10.78346 2.393551 
1 1 1   -4   16   28 o   59.769   1.1626   35.944   0.9769   40.209   1.9446   31.639   1.9630   63.355   1.5347   56.184   1.7469 7.171070 2.325301 
1 1 1   -4   16   29 o  133.320   1.5948  178.581   3.0047  179.251   5.8890  177.884   6.1348  133.589   2.2042  133.051   2.3054 0.5379333 3.189550 
1 1 1   -4   16   30 o   58.771   1.2914   34.744   1.0682   36.203   2.0552   33.165   2.2241   60.072   1.7106   57.470   1.9350 2.601788 2.582709 
1 1 1   -4   16   31 o   94.863   1.4116   90.449   1.8884   90.959   3.6280   89.896   3.9383   95.162   1.9062   94.564   2.0823 0.5979233 2.823105 
1 1 1   -4   16   32 o   64.326   1.2804   41.596   1.1621   42.053   2.2456   41.106   2.4084   64.705   1.7353   63.948   1.8831 0.7571373 2.560755 
1 1 1   -4   16   33 o   50.197   1.5302   25.383   1.0691   25.104   1.9323   25.728   2.3931   49.932   1.9349   50.462   2.3712 -0.5295944 3.060464 
1 1 1   -4   16   34 o   32.535   1.7702   10.754   0.7869   10.856   1.3732   10.617   1.8432   32.785   2.0942   32.284   2.8546 0.5009308 3.540426 
1 1 1   -4   16   35 o   54.271   1.4299   29.861   1.0936   32.462   2.1750   27.230   2.1995   56.684   1.9185   51.857   2.1208 4.826859 2.859783 
1 1 1   -4   16   36 o   47.815   1.4901   23.611   0.9671   26.238   1.7357   20.306   2.1842   50.989   1.7020   44.640   2.4464 6.348984 2.980251 
1 1 1   -4   16   37 o   48.311   1.5649   23.765   1.0690   23.531   2.1535   23.995   2.1228   48.065   2.2402   48.558   2.1858 -0.4926605 3.129867 
1 1 1   -4   16   38 o   12.868   3.1688   1.3017   0.7348   0.0061   1.2165   3.2778   1.8555   8.7846   3.7923   16.951   5.0776 -8.166418 6.337528 
1 1 1   -4   16   39 o   11.622   3.3798   0.7206   0.9027   1.1796   1.6497   0.1659   1.9937   12.067   4.7184   11.177   4.8404 0.8901825 6.759595 
1 1 1   -4   16   40 o   28.048   2.3240   8.3435   0.9180   7.7844   1.7172   8.9856   1.9722   27.102   3.1681   28.994   3.4011 -1.891504 4.648064 
1 1 1   -4   16   41 o   18.429   3.4806   4.1384   1.0160   1.9968   2.0398   6.2638   2.0244   13.752   5.2747   23.105   4.5428 -9.352939 6.961290 
1 1 1   -4   16   42 o   24.273   2.9392   6.7379   0.9754   6.6140   1.8002   6.8843   2.1289   24.454   3.6807   24.092   4.5834 0.3620090 5.878395 
1 1 1   -4   16   43 o   35.368   4.2990   16.927   1.8789   19.178   3.1857   13.689   4.5803   41.165   3.8694   29.570   7.6782 11.59471 8.598092 
1 1 1   -4   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   17    5 o  296.273   2.8912  874.394   11.149  862.101   17.990  894.430   29.322  293.577   3.0639  298.969   4.9039 -5.392181 5.782341 
1 1 1   -4   17    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   17    8 o  482.984   4.8548  2340.39   32.069  2364.70   56.018  2307.85   75.009  486.028   5.7628  479.941   7.8144 6.086853 9.709531 
1 1 1   -4   17    9 o  365.555   3.5054  1343.62   16.753  1364.80   27.439  1310.41   43.020  369.341   3.7146  361.768   5.9458 7.572723 7.010786 
1 1 1   -4   17   10 o  351.209   3.0082  1234.13   14.928  1246.24   30.711  1222.68   29.046  352.879   4.3515  349.539   4.1549 3.339325 6.016483 
1 1 1   -4   17   11 o   92.286   1.1265   82.042   1.4163  108.174   3.5789   64.927   2.3439  103.999   1.7206   80.573   1.4545 23.42622 2.253060 
1 1 1   -4   17   12 f  270.371   2.4413  729.393   9.3012  688.376   17.492  775.971   19.864  262.283   3.3346  278.458   3.5667 -16.17490 4.882685 
1 1 1   -4   17   13 o  347.846   3.0259  1211.37   14.884  1233.13   30.059  1190.04   29.482  350.939   4.2827  344.753   4.2758 6.185974 6.051792 
1 1 1   -4   17   14 o  391.739   3.3742  1536.17   18.675  1594.58   38.661  1481.60   36.124  398.923   4.8457  384.554   4.6968 14.36932 6.748389 
1 1 1   -4   17   15 o  284.429   2.5839  810.145   10.393  810.430   20.711  809.858   20.862  284.480   3.6402  284.377   3.6680 0.1033630 5.167730 
1 1 1   -4   17   16 o   94.385   1.2399   89.076   1.6536   90.851   3.4068   87.401   3.2133   95.298   1.7875   93.473   1.7189 1.825546 2.479817 
1 1 1   -4   17   17 o  355.364   3.1504  1266.26   15.819  1260.51   32.351  1271.76   30.957  354.552   4.5623  356.175   4.3457 -1.623199 6.300733 
1 1 1   -4   17   18 o  157.240   1.6453  247.346   3.6573  255.851   7.4619  239.170   7.1731  159.890   2.3334  154.591   2.3200 5.299377 3.290517 
1 1 1   -4   17   19 o  294.671   5.3872   0.0000   0.0000  ?   ?   872.026   31.749  ?   ?   294.671   5.3872      ?      ? 
1 1 1   -4   17   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   17   21 o   62.726   1.4790   39.362   1.8555   39.362   1.8555  ?   ?    62.726   1.4790  ?   ?       ?      ? 
1 1 1   -4   17   22 o  139.907   2.2473   0.0000   0.0000  ?   ?   195.935   6.2884  ?   ?   139.907   2.2473      ?      ? 
1 1 1   -4   17   23 o  122.517   1.4748  150.196   2.5540  157.784   5.2193  142.925   5.0012  125.547   2.0786  119.488   2.0928 6.058655 2.949645 
1 1 1   -4   17   24 o  202.272   2.0773  409.528   5.9302  392.064   11.323  428.731   12.451  197.764   2.8628  206.779   3.0107 -9.014496 4.154507 
1 1 1   -4   17   25 o   77.209   1.7865   59.692   2.7587   59.692   2.7587  ?   ?    77.209   1.7865  ?   ?       ?      ? 
1 1 1   -4   17   26 o   76.921   1.3071   59.176   1.4118   57.870   2.6235   60.697   3.0566   76.013   1.7257   77.829   1.9637 -1.816086 2.614198 
1 1 1   -4   17   27 o   96.699   1.4410   93.736   1.9694   91.865   3.8400   95.705   4.0427   95.713   2.0060   97.684   2.0693 -1.971252 2.882014 
1 1 1   -4   17   28 o   44.968   1.2904   20.101   0.8143   23.412   1.8002   17.366   1.4868   48.318   1.8629   41.619   1.7863 6.698994 2.580894 
1 1 1   -4   17   29 o   93.395   1.4225   87.578   1.8775   92.599   3.8001   82.674   3.7110   96.048   1.9782   90.743   2.0448 5.305161 2.845078 
1 1 1   -4   17   30 o   20.749   2.3818   4.4274   0.6684   4.4329   1.2042   4.4206   1.5022   20.956   2.8732   20.541   3.7996 0.4145374 4.763616 
1 1 1   -4   17   31 o   12.571   3.3174   1.1211   0.8071   0.3348   1.4776   2.0675   1.7787   10.456   4.3289   14.685   5.0280 -4.229643 6.634726 
1 1 1   -4   17   32 o   32.683   2.1202   10.852   0.9594   7.8090   1.7971   14.337   2.0582   27.720   3.2416   37.647   2.7336 -9.927055 4.240331 
1 1 1   -4   17   33 o   93.943   1.4391   88.852   1.9096   84.962   3.6803   93.048   3.9690   91.819   2.0041   96.066   2.0658 -4.246628 2.878151 
1 1 1   -4   17   34 o   29.357   2.3059   9.0925   0.9152   6.7768   1.9476   11.145   1.7265   25.596   3.8046   33.118   2.6065 -7.522255 4.611810 
1 1 1   -4   17   35 o   24.897   2.3791   6.3673   0.8324   5.3576   1.5575   7.5264   1.7879   22.773   3.4196   27.020   3.3085 -4.246376 4.758119 
1 1 1   -4   17   36 o   63.908   1.4407   41.444   1.2998   39.847   2.6481   42.983   2.5528   62.665   2.1129   65.150   1.9592 -2.485901 2.881436 
1 1 1   -4   17   37 o   53.213   1.4231   28.697   1.0687   26.570   2.0367   31.046   2.2487   51.151   1.9909   55.274   2.0342 -4.122334 2.846297 
1 1 1   -4   17   38 o   47.917   1.7203   23.366   1.1517   21.068   2.0644   26.266   2.6051   45.358   2.2757   50.476   2.5805 -5.118160 3.440574 
1 1 1   -4   17   39 o   22.695   2.6385   5.8219   0.7801   8.5033   1.5821   3.2133   1.5391   28.610   2.7649   16.779   4.4947 11.83137 5.277039 
1 1 1   -4   17   40 o   27.944   2.3277   8.4246   0.8998   10.085   1.7695   6.7062   1.8309   30.998   2.8542   24.891   3.6779 6.106602 4.655448 
1 1 1   -4   17   41 o   19.750   3.5637   4.6928   0.9457   4.5926   1.5022   4.8630   2.5528   20.154   3.8646   19.346   5.9888 0.8079700 7.127440 
1 1 1   -4   17   42 o   10.408   3.1030   0.5651   0.7747   0.4639   1.4285   0.6851   1.6927   9.9302   4.1913   10.885   4.5769 -0.9550791 6.206100 
1 1 1   -4   18    1 o  134.035   1.8355  183.054   2.8767  189.456   4.3069  170.176   8.6630  137.638   1.5646  130.431   3.3209 7.206985 3.671024 
1 1 1   -4   18    2 f  293.312   3.0139  847.940   10.670  821.489   15.993  900.968   32.062  286.585   2.7902  300.040   5.3430 -13.45547 6.027715 
1 1 1   -4   18    3 f  227.101   2.0572  513.252   6.5673  474.673   12.131  558.787   14.319  217.846   2.7844  236.356   3.0290 -18.51015 4.114339 
1 1 1   -4   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   18    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   18    6 o  359.882   5.9902  1296.56   43.115  1296.56   43.115  ?   ?   359.882   5.9902  ?   ?       ?      ? 
1 1 1   -4   18    7 o  155.588   1.7623  244.980   3.8109  278.652   7.2960  208.162   7.9780  166.916   2.1855  144.260   2.7651 22.65555 3.524563 
1 1 1   -4   18    8 o  196.201   2.1660  373.337   5.0573  350.988   7.4404  420.765   15.790  187.333   1.9859  205.070   3.8499 -17.73650 4.331931 
1 1 1   -4   18    9 o  259.712   2.5970  685.833   8.8463  726.346   14.770  625.333   22.057  269.464   2.7407  249.961   4.4121 19.50337 5.194002 
1 1 1   -4   18   10 o  434.093   3.6495  1886.08   22.395  1829.34   43.801  1945.45   45.825  427.420   5.1238  440.766   5.1983 -13.34619 7.299069 
1 1 1   -4   18   11 o  363.766   4.3855  1324.74   31.906  1324.74   31.906  ?   ?   363.766   4.3855  ?   ?       ?      ? 
1 1 1   -4   18   12 o  198.544   1.9011  385.164   5.1980  469.656   12.583  325.693   8.8566  216.655   2.9039  180.434   2.4542 36.22122 3.802103 
1 1 1   -4   18   13 o  229.497   2.0363  525.220   6.5693  499.175   12.190  555.663   14.248  223.355   2.7288  235.639   3.0233 -12.28307 4.072622 
1 1 1   -4   18   14 o   82.458   1.0419   67.995   1.2145   67.182   2.3839   68.840   2.4760   81.956   1.4544   82.961   1.4923 -1.005203 2.083774 
1 1 1   -4   18   15 o  129.889   1.4304  167.998   2.6099  157.268   4.8107  180.723   5.7047  125.380   1.9185  134.399   2.1223 -9.018448 2.860888 
1 1 1   -4   18   16 o  121.508   1.4579  144.026   2.4203  124.161   4.0612  173.328   5.9904  111.404   1.8227  131.611   2.2758 -20.20712 2.915739 
1 1 1   -4   18   17 o   87.705   1.2097   76.707   1.4951   86.864   3.1703   67.642   2.8293   93.182   1.7011   82.228   1.7204 10.95397 2.419434 
1 1 1   -4   18   18 o  154.729   2.5641   0.0000   0.0000  ?   ?   239.650   7.9350  ?   ?   154.729   2.5641      ?      ? 
1 1 1   -4   18   19 o  253.101   2.4584  641.712   8.7989  652.603   17.636  630.869   17.560  255.247   3.4548  250.955   3.4985 4.291733 4.916830 
1 1 1   -4   18   20 o   73.531   1.1095   53.948   1.1503   57.379   2.4453   50.900   2.1719   75.732   1.6144   71.330   1.5224 4.401932 2.219051 
1 1 1   -4   18   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   18   22 o   96.363   1.8315   92.925   3.5297   92.925   3.5297  ?   ?    96.363   1.8315  ?   ?       ?      ? 
1 1 1   -4   18   23 o   22.703   2.2034   6.3304   0.6392   12.690   1.3179   0.3410   1.2411   35.607   1.8506   9.7994   3.9993 25.80798 4.406749 
1 1 1   -4   18   24 o   50.381   1.7374   24.804   1.1942   21.510   1.9999   29.688   2.9645   46.343   2.1577   54.419   2.7238 -8.076008 3.474837 
1 1 1   -4   18   25 o  119.808   2.2039  143.868   5.2808  143.868   5.2808  ?   ?   119.808   2.2039  ?   ?       ?      ? 
1 1 1   -4   18   26 o   36.996   1.3646   13.756   0.7104   14.567   1.3763   12.890   1.4684   38.132   1.8046   35.860   2.0475 2.272007 2.729230 
1 1 1   -4   18   27 o   32.659   1.3231   10.531   0.6027   8.5094   1.0721   13.127   1.3763   29.135   1.8399   36.184   1.9018 -7.048172 2.646123 
1 1 1   -4   18   28 o   14.572   2.9486   2.1380   0.6157   1.7234   1.0291   2.7556   1.5329   12.921   3.7579   16.222   4.5448 -3.300548 5.897171 
1 1 1   -4   18   29 o   17.699   2.5241   3.4243   0.6404   5.5695   1.2626   1.2165   1.2995   23.512   2.6849   11.886   4.2751 11.62599 5.048269 
1 1 1   -4   18   30 o   21.451   2.1951   4.6520   0.6656   4.6264   1.3056   4.6787   1.3578   21.395   3.0512   21.508   3.1566 -0.1124210 4.390202 
1 1 1   -4   18   31 o  110.469   1.5356  123.241   2.3867  131.890   4.6449  114.100   4.9091  114.515   2.0281  106.423   2.3064 8.091972 3.071239 
1 1 1   -4   18   32 o   26.152   1.9986   7.0006   0.7231   7.6124   1.3363   6.2792   1.5759   27.454   2.4337   24.849   3.1710 2.605053 3.997251 
1 1 1   -4   18   33 o   67.098   1.4544   45.388   1.3792   43.103   2.6911   47.791   2.8293   65.366   2.0585   68.830   2.0553 -3.463776 2.908869 
1 1 1   -4   18   34 o   21.494   2.5745   4.8694   0.7298   4.9705   1.2626   4.7309   1.7295   22.065   2.8611   20.922   4.2809 1.142363 5.149011 
1 1 1   -4   18   35 o   27.542   2.1944   7.6669   0.8094   12.134   1.9169   4.4022   1.4008   34.447   2.7825   20.637   3.3940 13.81005 4.388796 
1 1 1   -4   18   36 o   16.952   3.0241   3.1569   0.7099   3.1979   1.2196   3.0996   1.6988   17.191   3.6567   16.713   4.8177 0.4776821 6.048262 
1 1 1   -4   18   37 o   34.405   2.3845   12.315   1.1507   11.299   2.1012   13.544   2.5436   32.927   3.1907   35.882   3.5444 -2.954655 4.769038 
1 1 1   -4   18   38 o   14.274   3.3459   2.0476   0.8719   3.2993   1.6036   0.5560   1.9108   17.009   4.6023   11.539   4.8578 5.470303 6.691708 
1 1 1   -4   18   39 o   37.832   1.9659   14.910   1.0507   15.968   2.1565   13.904   2.0490   39.155   2.7538   36.509   2.8062 2.646507 3.931726 
1 1 1   -4   18   40 o   27.805   2.5008   8.3663   0.9782   9.0931   1.9292   7.6186   1.9845   29.162   3.3078   26.448   3.7517 2.713215 5.001665 
1 1 1   -4   18   41 o   12.441   3.5424   1.1485   0.9849   2.1381   2.0122   0.1997   1.9292   14.072   5.2821   10.810   4.7217 3.262022 7.084868 
1 1 1   -4   18   42 o   26.435   2.6178   7.6945   0.9702   6.3345   1.7848   9.3143   2.1258   23.870   3.7387   29.001   3.6650 -5.131798 5.235516 
1 1 1   -4   19    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   19    3 o  165.531   2.8506  274.071   9.4372  274.071   9.4372  ?   ?   165.531   2.8506  ?   ?       ?      ? 
1 1 1   -4   19    4 o  265.086   3.2755  702.938   17.366  702.938   17.366  ?   ?   265.086   3.2755  ?   ?       ?      ? 
1 1 1   -4   19    5 o  142.817   1.6861  203.547   3.2652  201.283   5.5757  206.745   7.8797  141.865   1.9651  143.769   2.7404 -1.903442 3.372163 
1 1 1   -4   19    6 o  223.418   2.3091  504.135   6.6207  518.673   10.672  480.378   17.440  227.722   2.3432  219.114   3.9796 8.607727 4.618218 
1 1 1   -4   19    7 o  443.084   4.5440  1976.90   27.639  2043.83   49.048  1890.50   63.320  451.825   5.4277  434.344   7.2892 17.48135 9.088010 
1 1 1   -4   19    8 o  271.171   2.7791  739.864   9.6889  752.044   15.581  719.837   25.620  274.184   2.8414  268.158   4.7771 6.025635 5.558265 
1 1 1   -4   19    9 o  213.125   2.2881  449.082   6.1725  434.844   9.6246  474.541   17.209  208.500   2.3080  217.750   3.9516 -9.250198 4.576287 
1 1 1   -4   19   10 o  178.553   2.0199  312.704   4.4517  298.463   6.7615  340.150   13.031  172.742   1.9571  184.364   3.5341 -11.62273 4.039862 
1 1 1   -4   19   11 o   75.253   0.9727   56.156   1.0272   64.616   2.2733   49.183   1.8739   80.379   1.4141   70.126   1.3361 10.25278 1.945469 
1 1 1   -4   19   12 o  168.697   1.6277  284.143   3.8743  270.406   7.3697  299.369   8.1684  164.408   2.2413  172.985   2.3610 -8.577087 3.255426 
1 1 1   -4   19   13 o  138.946   1.3657  192.771   2.6692  187.306   4.9951  199.044   5.7323  136.838   1.8252  141.055   2.0320 -4.217056 2.731327 
1 1 1   -4   19   14 o  163.964   1.6648  266.856   3.8286  239.121   6.9704  300.653   8.4941  154.592   2.2544  173.336   2.4502 -18.74394 3.329549 
1 1 1   -4   19   15 o   47.088   1.0023   21.914   0.6588   19.329   1.1735   25.224   1.5022   43.960   1.3347   50.217   1.4957 -6.256840 2.004671 
1 1 1   -4   19   16 o  130.447   1.5178  170.250   2.7988  178.035   5.6771  162.681   5.5204  133.389   2.1280  127.506   2.1648 5.882805 3.035552 
1 1 1   -4   19   17 o   67.541   1.1080   45.631   1.0582   46.240   2.1350   45.032   2.0982   67.987   1.5702   67.094   1.5636 0.8933258 2.215922 
1 1 1   -4   19   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   19   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   19   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   19   21 o   75.973   2.0460   0.0000   0.0000  ?   ?    57.766   3.1089  ?   ?    75.973   2.0460      ?      ? 
1 1 1   -4   19   22 o   60.276   1.2312   36.377   1.0408   43.730   2.1811   29.666   1.9907   66.107   1.6497   54.445   1.8281 11.66205 2.462416 
1 1 1   -4   19   23 o  115.410   1.4142  131.534   2.2793  157.053   5.1947  111.584   4.0612  125.242   2.0739  105.577   1.9233 19.66576 2.828460 
1 1 1   -4   19   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   19   25 o   51.883   1.1416   26.791   0.8328   31.076   1.8063   23.126   1.5452   55.709   1.6212   48.058   1.6077 7.650990 2.283189 
1 1 1   -4   19   26 o   47.556   1.2990   22.702   0.8716   21.129   1.7541   24.256   1.7326   45.911   1.9103   49.201   1.7608 -3.289299 2.597991 
1 1 1   -4   19   27 o   37.869   1.5098   14.419   0.8061   13.541   1.6435   15.265   1.5821   36.728   2.2374   39.009   2.0278 -2.280487 3.019617 
1 1 1   -4   19   28 o   90.679   1.4530   82.883   1.8524   90.369   3.6280   75.073   3.7847   94.903   1.9114   86.455   2.1888 8.448570 2.905954 
1 1 1   -4   19   29 o   88.788   1.3968   79.496   1.7412   84.799   3.3454   73.740   3.6311   91.918   1.8198   85.659   2.1195 6.258995 2.793555 
1 1 1   -4   19   30 o   83.013   1.4548   68.968   1.6980   74.183   3.6895   64.521   3.1457   85.889   2.1478   80.138   1.9627 5.751236 2.909515 
1 1 1   -4   19   31 o   22.018   2.5011   4.9354   0.7786   5.1210   1.5821   4.7555   1.5329   22.426   3.5273   21.609   3.5470 0.8174477 5.002260 
1 1 1   -4   19   32 o   92.495   1.4394   85.710   1.8731   76.628   3.4744   96.335   4.0643   87.223   1.9917   97.766   2.0786 -10.54354 2.878755 
1 1 1   -4   19   33 o   35.541   1.6900   12.790   0.8488   12.607   1.6527   12.982   1.7449   35.290   2.3416   35.793   2.4375 -0.5024986 3.380037 
1 1 1   -4   19   34 o   28.223   2.1189   7.9108   0.8021   4.6449   1.3548   12.650   1.9661   21.256   3.1868   35.190   2.7935 -13.93434 4.237865 
1 1 1   -4   19   35 o   10.756   2.9845   0.6122   0.6920   1.2933   1.1428  -0.4332   1.7541   11.577   4.0241   9.9350   4.4086 1.642409 5.969064 
1 1 1   -4   19   36 o   62.907   1.6233   40.134   1.4176   38.664   2.5252   42.016   3.2317   61.719   2.0457   64.094   2.5211 -2.374229 3.246670 
1 1 1   -4   19   37 o   21.591   2.8477   5.2039   0.8049   5.9013   1.4039   4.2670   1.8862   23.852   2.9430   19.331   4.8761 4.521065 5.695400 
1 1 1   -4   19   38 o   15.826   3.3924   2.8357   0.8271   2.5651   1.6558   3.1058   1.6527   15.150   4.8444   16.502   4.7503 -1.351878 6.784790 
1 1 1   -4   19   39 o   39.702   1.5901   16.295   0.8856   17.474   1.7019   15.016   1.8463   41.297   2.0606   38.108   2.4224 3.188465 3.180255 
1 1 1   -4   19   40 o   8.8712   2.9515  -1.5295   0.9551  -2.0398   1.9415  -1.0353   1.8801   8.5001   4.0650   9.2423   4.2802 -0.7422066 5.902910 
1 1 1   -4   19   41 o   14.779   3.3250   2.4513   0.8733   3.4990   1.3885   0.6758   2.3531   17.386   4.0624   12.172   5.2648 5.214063 6.649926 
1 1 1   -4   19   42 o   16.761   3.9281   3.2475   1.3352   5.5450   2.2180  -0.2273   3.3546   20.882   5.2997   12.640   5.7993 8.241944 7.856177 
1 1 1   -4   20    1 o  335.190   3.4812  1107.98   14.049  1074.42   21.025  1175.56   42.347  327.729   3.2076  342.651   6.1794 -14.92258 6.962314 
1 1 1   -4   20    2 o  114.560   1.5230  128.058   2.2399  119.012   3.5021  144.111   6.2147  109.088   1.6052  120.033   2.5887 -10.94459 3.045995 
1 1 1   -4   20    3 o  582.434   6.8253  3401.10   56.187  3523.30  115.384  3285.10  109.517  592.610   9.7353  572.258   9.5688 20.35156 13.65055 
1 1 1   -4   20    4 o  140.308   1.4618  199.928   2.8180  222.947   5.1794  172.459   6.1809  149.306   1.7345  131.310   2.3535 17.99561 2.923620 
1 1 1   -4   20    5 o  219.137   2.1944  485.039   6.3897  504.038   10.767  457.307   15.716  224.482   2.3983  213.790   3.6756 10.69202 4.388848 
1 1 1   -4   20    6 o  376.092   3.5336  1433.15   17.344  1492.95   28.606  1341.05   44.052  386.271   3.7029  365.913   6.0195 20.35822 7.067253 
1 1 1   -4   20    7 o  115.461   1.4117  135.270   2.1484  142.713   3.6035  124.281   5.3207  119.456   1.5083  111.466   2.3867 7.990097 2.823339 
1 1 1   -4   20    8 o  193.547   2.2402  378.335   6.0498  444.119   11.993  311.371   12.208  210.695   2.8461  176.400   3.4604 34.29509 4.480432 
1 1 1   -4   20    9 o  314.909   3.2797  964.080   12.379  907.315   18.312  1082.52   38.206  301.133   3.0405  328.685   5.8120 -27.55112 6.559306 
1 1 1   -4   20   10 o  182.936   2.0803  340.816   4.8955  359.752   7.9872  310.831   12.647  189.643   2.1058  176.228   3.5884 13.41510 4.160640 
1 1 1   -4   20   11 o  235.533   2.1045  551.937   6.9610  508.621   12.786  603.703   15.280  225.456   2.8355  245.611   3.1106 -20.15530 4.209059 
1 1 1   -4   20   12 f  118.805   1.3174  140.704   2.2063  129.663   4.1533  153.216   4.7063  113.852   1.8240  123.759   1.9014 -9.907532 2.634833 
1 1 1   -4   20   13 o  142.428   1.4841  202.323   2.9665  194.414   5.4743  211.679   6.4758  139.403   1.9635  145.452   2.2261 -6.049286 2.968279 
1 1 1   -4   20   14 o  293.397   2.6633  860.524   11.031  923.857   23.135  802.808   21.083  303.688   3.8090  283.105   3.7235 20.58292 5.326683 
1 1 1   -4   20   15 o  225.385   2.2556  505.727   7.1302  470.105   13.034  548.745   15.741  216.690   3.0076  234.079   3.3623 -17.38890 4.511206 
1 1 1   -4   20   16 o   87.730   1.2150   76.518   1.4990   68.011   2.7709   86.544   3.2655   82.452   1.6803   93.009   1.7555 -10.55656 2.430087 
1 1 1   -4   20   17 o  142.419   1.6090  202.466   3.2318  225.632   6.8106  181.546   6.1501  150.152   2.2679  134.686   2.2831 15.46632 3.218087 
1 1 1   -4   20   18 o  403.124   4.9910   0.0000   0.0000  ?   ?   1630.81   40.240  ?   ?   403.124   4.9910      ?      ? 
1 1 1   -4   20   19 o   80.442   1.1817   63.851   1.3101   58.230   2.2610   71.596   3.1150   76.294   1.4818   84.590   1.8412 -8.295876 2.363422 
1 1 1   -4   20   20 o  154.610   2.5602   0.0000   0.0000  ?   ?   239.339   7.9165  ?   ?   154.610   2.5602      ?      ? 
1 1 1   -4   20   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   20   22 o  104.034   2.0109  108.346   4.1841  108.346   4.1841  ?   ?   104.034   2.0109  ?   ?       ?      ? 
1 1 1   -4   20   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   20   24 o   80.237   1.3069   64.734   1.4536   66.767   2.6358   62.236   3.2410   81.662   1.6138   78.813   2.0561 2.849167 2.613820 
1 1 1   -4   20   25 o   13.596   2.8368   1.8814   0.5751   1.7910   1.0260   1.9968   1.3087   13.161   3.7282   14.031   4.2767 -0.8698769 5.673608 
1 1 1   -4   20   26 o   51.255   1.2693   26.370   0.9115   31.900   1.9046   21.295   1.7480   56.423   1.6878   46.088   1.8963 10.33493 2.538681 
1 1 1   -4   20   27 o   30.785   1.5735   9.4922   0.6820   9.0839   1.2780   9.9594   1.4623   30.083   2.1241   31.487   2.3220 -1.404793 3.146950 
1 1 1   -4   20   28 o   92.928   1.4937   86.728   1.9629   88.366   3.9598   85.119   3.8922   93.798   2.1108   92.058   2.1140 1.740082 2.987413 
1 1 1   -4   20   29 o   48.251   1.3342   23.011   0.8960   19.735   1.5759   27.328   2.0767   44.344   1.7770   52.159   1.9907 -7.815102 2.668434 
1 1 1   -4   20   30 o   55.204   1.2916   30.615   1.0053   34.259   2.0675   27.166   1.9569   58.409   1.7698   51.998   1.8817 6.411171 2.583179 
1 1 1   -4   20   31 o   88.225   1.5176   78.080   1.8814   73.706   3.4806   83.227   4.0950   85.578   2.0336   90.871   2.2532 -5.292976 3.035161 
1 1 1   -4   20   32 o   22.607   2.7599   5.1156   0.8228   2.1381   1.3486   9.7751   2.1105   14.293   4.3385   30.920   3.4127 -16.62755 5.519893 
1 1 1   -4   20   33 o   74.055   1.5133   55.307   1.5768   53.305   2.9491   57.606   3.3884   72.659   2.0294   75.452   2.2454 -2.793045 3.026629 
1 1 1   -4   20   34 o   74.158   1.4631   55.771   1.5281   58.221   2.9553   53.149   3.1642   75.898   1.9469   72.418   2.1846 3.480316 2.926248 
1 1 1   -4   20   35 f   42.667   1.8700   18.793   1.1052   20.407   2.0490   16.902   2.3992   44.795   2.2871   40.539   2.9592 4.255928 3.739975 
1 1 1   -4   20   36 o   54.560   1.6736   30.388   1.2893   30.846   2.6757   29.961   2.4883   54.924   2.4358   54.197   2.2956 0.7265816 3.347116 
1 1 1   -4   20   37 o   17.082   3.3927   3.2520   0.8475   2.4299   1.5022   4.3162   1.9446   14.802   4.5964   19.361   4.9913 -4.559731 6.785303 
1 1 1   -4   20   38 o   30.072   2.3160   9.4548   0.9792   10.961   2.1258   8.1684   1.8155   32.271   3.2937   27.874   3.2567 4.396816 4.631954 
1 1 1   -4   20   39 o   23.631   2.7418   6.4851   0.7990   7.7445   1.3609   4.6940   1.9354   27.327   2.4900   19.934   4.8857 7.392828 5.483674 
1 1 1   -4   20   40 o   13.051   3.4478   1.4731   0.9560   2.8047   1.6927  -0.2550   2.1965   15.312   4.8982   10.789   4.8537 4.523189 6.895675 
1 1 1   -4   20   41 o   9.7472   3.1530  -0.6587   0.9783  -1.0107   1.9753  -0.3133   1.9384   9.4210   4.3722   10.073   4.5441 -0.6523628 6.305996 
1 1 1   -4   20   42 o   25.011   4.8833   9.3251   1.7498   9.2774   2.7371   9.4095   4.8507   27.191   5.2194   22.832   8.2549 4.358656 9.766583 
1 1 1   -4   21    1 o   19.436   1.9829   2.7422   0.3299   1.9999   0.4024   6.1194   1.8309   14.141   1.4229   24.731   3.7017 -10.58952 3.965770 
1 1 1   -4   21    2 o  196.196   2.4628  358.843   5.7948  308.856   8.4050  469.816   18.659  175.722   2.3916  216.669   4.3059 -40.94728 4.925512 
1 1 1   -4   21    3 o  457.083   4.9152  2103.92   29.968  2040.80   73.832  2147.05   50.442  451.101   8.1836  463.066   5.4465 -11.96521 9.830354 
1 1 1   -4   21    4 o  470.812   4.5635  2233.77   30.132  2539.74   59.830  1923.33   60.706  503.550   5.9408  438.074   6.9287 65.47580 9.126909 
1 1 1   -4   21    5 o  306.977   2.9459  949.601   11.771  971.166   19.228  915.557   30.354  311.562   3.0857  302.393   5.0190 9.169037 5.891706 
1 1 1   -4   21    6 o  204.559   2.1023  418.140   5.4981  416.695   8.7337  420.596   14.841  204.106   2.1395  205.013   3.6195 -0.9064941 4.204541 
1 1 1   -4   21    7 o  141.126   1.6671  200.554   3.0727  205.108   5.0381  193.434   7.8766  143.203   1.7591  139.049   2.8323 4.154556 3.334118 
1 1 1   -4   21    8 o  219.507   2.4148  471.587   6.5149  448.054   9.8488  517.573   19.246  211.637   2.3268  227.376   4.2322 -15.73851 4.829672 
1 1 1   -4   21    9 o  172.754   1.8580  298.114   4.1500  296.660   6.6662  300.512   10.995  172.216   1.9354  173.293   3.1723 -1.076721 3.716087 
1 1 1   -4   21   10 o  282.874   2.9784  794.686   10.428  779.092   16.002  823.861   29.940  279.030   2.8674  286.717   5.2211 -7.686310 5.956709 
1 1 1   -4   21   11 o  179.311   2.1395  319.199   4.7262  313.212   7.2253  330.522   13.664  176.942   2.0417  181.679   3.7605 -4.736725 4.279056 
1 1 1   -4   21   12 o   18.045   1.6473   3.4169   0.3884   4.3223   0.7404   2.4177   0.8172   20.787   1.7808   15.303   2.7717 5.483119 3.294504 
1 1 1   -4   21   13 o   64.760   0.9908   40.574   0.8775   32.622   1.4653   52.445   2.1873   57.110   1.2829   72.409   1.5103 -15.29955 1.981672 
1 1 1   -4   21   14 o  281.379   2.5500  793.117   10.145  796.769   20.060  789.380   20.524  282.040   3.5563  280.717   3.6556 1.323700 5.100067 
1 1 1   -4   21   15 o  100.596   1.2481  101.259   1.7748  105.609   3.5727   96.965   3.5267  102.744   1.7387   98.448   1.7911 4.296104 2.496202 
1 1 1   -4   21   16 o   55.258   1.0648   30.361   0.8246   28.256   1.5022   32.923   1.8278   53.149   1.4132   57.367   1.5931 -4.218647 2.129591 
1 1 1   -4   21   17 o  237.210   3.2027  563.503   15.194  563.503   15.194  ?   ?   237.210   3.2027  ?   ?       ?      ? 
1 1 1   -4   21   18 o   47.537   2.9242   0.0000   0.0000  ?   ?    22.628   2.7802  ?   ?    47.537   2.9242      ?      ? 
1 1 1   -4   21   19 o  313.013   4.1495  982.889   25.977  982.889   25.977  ?   ?   313.013   4.1495  ?   ?       ?      ? 
1 1 1   -4   21   20 o   68.924   1.8965   0.0000   0.0000  ?   ?    47.539   2.6143  ?   ?    68.924   1.8965      ?      ? 
1 1 1   -4   21   21 o  134.605   1.7208  181.196   3.2682  163.135   6.2915  200.721   6.8014  127.631   2.4647  141.578   2.4020 -13.94667 3.441562 
1 1 1   -4   21   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   21   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   21   24 o   35.940   1.4559   12.937   0.7380   11.526   1.4285   14.445   1.5268   33.912   2.1061   37.967   2.0107 -4.055027 2.911801 
1 1 1   -4   21   25 o   46.710   1.2601   22.011   0.8204   27.132   1.6865   17.160   1.5974   52.045   1.6203   41.376   1.9304 10.66901 2.520265 
1 1 1   -4   21   26 o   58.974   1.2416   34.751   1.0311   30.152   1.9507   39.908   2.1873   54.846   1.7784   63.102   1.7331 -8.256519 2.483188 
1 1 1   -4   21   27 o   61.571   1.2670   38.020   1.1022   38.037   2.1504   38.001   2.2610   61.590   1.7457   61.551   1.8367 0.3882599E-01 2.533951 
1 1 1   -4   21   28 o   30.658   1.8191   9.4748   0.7819   11.388   1.6343   7.7199   1.4991   33.640   2.4291   27.676   2.7084 5.963568 3.638107 
1 1 1   -4   21   29 o   82.493   1.4055   68.463   1.6195   69.495   2.9860   67.240   3.5389   83.208   1.7943   81.778   2.1638 1.430298 2.810934 
1 1 1   -4   21   30 o   56.535   1.2686   32.032   1.0121   29.464   1.9292   34.867   2.1289   54.159   1.7811   58.912   1.8068 -4.753582 2.537101 
1 1 1   -4   21   31 o   46.903   1.5444   22.150   1.0232   20.690   1.9753   23.719   2.1228   45.303   2.1801   48.504   2.1882 -3.201450 3.088888 
1 1 1   -4   21   32 o   50.276   1.4554   25.753   1.0202   29.774   1.9968   21.553   2.0859   54.374   1.8362   46.179   2.2585 8.194420 2.910713 
1 1 1   -4   21   33 o   29.256   1.9615   8.8170   0.7856   9.4126   1.4070   8.0640   1.7787   30.473   2.3086   28.039   3.1719 2.434324 3.923031 
1 1 1   -4   21   34 o   52.082   1.4566   27.436   1.0644   27.123   1.9784   27.802   2.3040   51.805   1.9094   52.360   2.2002 -0.5543633 2.913182 
1 1 1   -4   21   35 o   10.942   3.0853   0.7517   0.7211   0.5652   1.4469   0.9370   1.4377   10.584   4.3187   11.299   4.4075 -0.7154837 6.170676 
1 1 1   -4   21   36 o   26.057   2.2203   7.0716   0.8164   7.5633   1.6282   6.5771   1.6374   27.006   3.0144   25.108   3.2606 1.898075 4.440534 
1 1 1   -4   21   37 o   32.793   2.1377   11.213   0.9806   13.809   2.0797   8.8965   1.8555   36.458   2.8523   29.129   3.1849 7.328686 4.275419 
1 1 1   -4   21   38 o   55.452   1.6345   31.692   1.2756   33.233   2.4637   30.038   2.6450   56.948   2.1632   53.957   2.4510 2.991062 3.269053 
1 1 1   -4   21   39 o   16.008   3.6931   2.8480   1.0790   4.4513   1.9630   0.8909   2.3962   19.284   5.0356   12.731   5.4037 6.552944 7.386282 
1 1 1   -4   21   40 o   14.091   3.5049   2.1309   0.9236   3.0628   1.6773   0.9892   2.0552   16.011   4.8341   12.171   5.0763 3.839435 7.009775 
1 1 1   -4   21   41 o   17.118   3.6726   3.6740   1.0359   2.2364   2.2211   4.9306   1.9415   14.184   5.4894   20.052   4.8804 -5.868733 7.345165 
1 1 1   -4   22    1 o  140.924   1.7842  191.509   2.7975  180.895   3.9506  217.261   9.5846  134.490   1.4687  147.358   3.2522 -12.86824 3.568436 
1 1 1   -4   22    2 o  293.595   3.0097  847.976   10.846  815.035   16.432  911.938   31.906  285.427   2.8785  301.764   5.2865 -16.33734 6.019419 
1 1 1   -4   22    3 o  196.492   1.8027  382.643   4.9608  434.445   11.108  340.841   8.9641  208.394   2.6652  184.590   2.4281 23.80409 3.605436 
1 1 1   -4   22    4 o  232.772   2.4636  544.767   7.8888  561.868   14.048  522.863   17.993  236.980   2.9640  228.564   3.9360 8.416153 4.927248 
1 1 1   -4   22    5 o  265.361   2.5123  709.268   8.7316  725.419   14.365  684.235   22.266  269.280   2.6672  261.441   4.2583 7.839142 5.024655 
1 1 1   -4   22    6 o  131.045   1.5456  172.019   2.8250  174.336   5.1794  169.239   6.2147  132.021   1.9616  130.069   2.3890 1.951477 3.091120 
1 1 1   -4   22    7 o  149.801   1.6965  229.395   3.4169  254.816   6.0242  196.079   7.8950  159.611   1.8872  139.992   2.8198 19.61926 3.393046 
1 1 1   -4   22    8 o  168.256   1.8738  286.019   4.0898  295.136   6.6755  271.598   10.558  171.771   1.9431  164.740   3.2046 7.031174 3.747671 
1 1 1   -4   22    9 o  236.029   2.5363  547.457   7.3176  525.155   11.044  591.255   21.688  229.106   2.4102  242.952   4.4635 -13.84593 5.072657 
1 1 1   -4   22   10 o  152.644   1.7880  236.460   3.5005  246.608   5.6678  220.069   9.1546  157.012   1.8049  148.277   3.0870 8.735214 3.575909 
1 1 1   -4   22   11 o  126.569   1.5249  154.409   2.3903  141.115   3.6004  180.667   7.1117  118.777   1.5156  134.361   2.6465 -15.58370 3.049748 
1 1 1   -4   22   12 o  168.484   1.7028  283.933   4.0555  296.448   8.2882  271.942   7.9411  172.118   2.4077  164.850   2.4086 7.267380 3.405643 
1 1 1   -4   22   13 o  151.445   1.5673  228.763   3.3278  220.096   6.1163  239.106   7.2991  148.316   2.0619  154.575   2.3610 -6.259216 3.134633 
1 1 1   -4   22   14 o  138.992   1.5076  193.371   2.9549  215.743   6.0641  172.109   5.7631  146.838   2.0649  131.146   2.1972 15.69234 3.015208 
1 1 1   -4   22   15 o   52.710   1.1328   27.592   0.8296   26.001   1.4715   29.648   1.9016   50.984   1.4431   54.437   1.7466 -3.453781 2.265617 
1 1 1   -4   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   22   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   22   18 o  174.999   2.6498   0.0000   0.0000  ?   ?   306.631   9.2744  ?   ?   174.999   2.6498      ?      ? 
1 1 1   -4   22   19 o   86.975   2.0857   0.0000   0.0000  ?   ?    75.709   3.6280  ?   ?    86.975   2.0857      ?      ? 
1 1 1   -4   22   20 o   35.853   1.4067   12.860   0.6974   9.0870   1.2902   17.298   1.5176   30.129   2.1412   41.576   1.8251 -11.44673 2.813437 
1 1 1   -4   22   21 o   18.208   2.1845   3.1914   0.5193   1.5421   0.8387   5.8737   1.3640   12.207   3.3396   24.210   2.8170 -12.00282 4.369043 
1 1 1   -4   22   22 f  136.225   2.2675  185.893   6.1778  185.893   6.1778  ?   ?   136.225   2.2675  ?   ?       ?      ? 
1 1 1   -4   22   23 o   66.785   1.5777   44.655   2.1074   44.655   2.1074  ?   ?    66.785   1.5777  ?   ?       ?      ? 
1 1 1   -4   22   24 o  101.341   1.9598  102.918   3.9721  102.918   3.9721  ?   ?   101.341   1.9598  ?   ?       ?      ? 
1 1 1   -4   22   25 o   63.270   1.1857   40.303   1.0506   42.879   1.9937   37.432   2.2211   65.428   1.5236   61.111   1.8172 4.317707 2.371435 
1 1 1   -4   22   26 o   14.203   3.0454   1.9448   0.6239   1.4316   0.9923   2.8140   1.6804   11.945   3.7410   16.460   4.8067 -4.515545 6.090895 
1 1 1   -4   22   27 o   47.443   1.3464   22.832   0.8729   24.352   1.5544   20.887   1.9907   49.288   1.5769   45.597   2.1829 3.691231 2.692847 
1 1 1   -4   22   28 o  104.687   1.4523  110.392   2.1426  119.596   4.2486  101.029   4.3223  109.125   1.9467  100.248   2.1558 8.876549 2.904639 
1 1 1   -4   22   29 o   38.861   1.3987   15.168   0.7683   14.635   1.4991   15.729   1.5759   38.162   1.9642   39.559   1.9919 -1.397430 2.797411 
1 1 1   -4   22   30 o   32.224   1.9612   10.762   0.8615   13.759   1.6988   7.6769   1.7480   36.948   2.2989   27.500   3.1781 9.447739 3.922421 
1 1 1   -4   22   31 o   76.714   1.4548   59.343   1.5594   59.661   2.8692   58.964   3.4161   76.993   1.8633   76.434   2.2346 0.5585480 2.909567 
1 1 1   -4   22   32 o   11.987   2.9953   0.9732   0.6581  -0.1290   1.0936   2.6388   1.6527   8.2276   3.5743   15.746   4.8074 -7.518746 5.990604 
1 1 1   -4   22   33 o   64.350   1.5299   41.908   1.3910   39.635   2.6972   44.329   2.8723   62.553   2.1559   66.148   2.1711 -3.594536 3.059724 
1 1 1   -4   22   34 o   62.066   1.4624   38.960   1.2812   41.229   2.6911   36.898   2.4453   63.771   2.1100   60.360   2.0256 3.410553 2.924879 
1 1 1   -4   22   35 o   41.249   1.6740   17.310   0.9617   16.902   1.7357   17.818   2.1565   40.783   2.1279   41.715   2.5849 -0.9319916 3.348073 
1 1 1   -4   22   36 o   42.173   1.7368   18.361   1.0232   19.891   1.9446   16.663   2.1596   44.143   2.2026   40.202   2.6859 3.940140 3.473566 
1 1 1   -4   22   37 o   16.598   3.2843   3.1098   0.7905   2.8201   1.4131   3.4775   1.7940   15.822   4.3378   17.374   4.9326 -1.551639 6.568636 
1 1 1   -4   22   38 o   34.339   2.3741   12.691   1.0810   13.369   1.8401   11.726   2.6204   35.897   2.5631   32.781   3.9969 3.116520 4.748109 
1 1 1   -4   22   39 o   17.798   3.5185   3.8414   0.9412   4.5189   1.7172   3.0198   2.0828   19.690   4.4629   15.905   5.4409 3.785569 7.037083 
1 1 1   -4   22   40 o   38.375   2.4489   16.182   1.2938   19.762   2.5528   12.503   2.6235   43.146   2.9583   33.605   3.9035 9.541828 4.897836 
1 1 1   -4   22   41 o   16.109   3.4168   3.1854   0.8402   3.0689   1.6773   3.3024   1.6835   15.816   4.8460   16.401   4.8180 -0.5848770 6.833511 
1 1 1   -4   23    1 o   51.938   1.2985   28.164   0.6773   29.586   0.9400   24.496   2.4238   54.392   0.8641   49.485   2.4490 4.907490 2.597025 
1 1 1   -4   23    2 o  253.452   2.7756  607.126   7.9810  551.328   11.290  741.725   27.233  234.763   2.4045  272.141   5.0035 -37.37772 5.551285 
1 1 1   -4   23    3 o  477.421   3.9426  2283.71   26.619  2266.54   53.219  2300.89   53.256  475.622   5.5947  479.219   5.5566 -3.596619 7.885177 
1 1 1   -4   23    4 o  241.882   2.3167  594.649   7.6674  656.925   13.907  518.120   17.090  256.245   2.7136  227.520   3.7556 28.72543 4.633389 
1 1 1   -4   23    5 o  120.078   1.3024  147.329   2.1229  166.625   3.8369  123.430   4.7524  129.074   1.4863  111.082   2.1391 17.99197 2.604820 
1 1 1   -4   23    6 o  136.360   1.4896  188.682   2.7705  205.252   4.9582  167.697   6.2792  143.251   1.7306  129.470   2.4249 13.78050 2.979153 
1 1 1   -4   23    7 o  194.748   2.1072  384.030   5.2761  397.934   8.5432  361.577   13.796  199.446   2.1417  190.050   3.6297 9.395523 4.214434 
1 1 1   -4   23    8 o   67.177   1.1723   46.718   1.0087   51.923   1.6742   38.830   2.5375   72.053   1.1618   62.302   2.0364 9.751236 2.344539 
1 1 1   -4   23    9 o  152.547   1.8295  224.656   3.3205  209.117   4.8722  257.910   10.426  144.587   1.6849  160.507   3.2479 -15.91991 3.658944 
1 1 1   -4   23   10 o   81.088   1.3585   65.726   1.2891   65.624   1.9077   65.937   3.9752   81.002   1.1776   81.175   2.4485 -0.1721878 2.716975 
1 1 1   -4   23   11 o  103.860   1.5728  104.876   1.8741   99.803   2.7003  116.383   6.1256   99.891   1.3516  107.829   2.8404 -7.938377 3.145598 
1 1 1   -4   23   12 o  132.466   1.7529  170.870   2.8991  159.541   4.4206  192.458   8.4234  126.285   1.7503  138.646   3.0377 -12.36192 3.505881 
1 1 1   -4   23   13 o  208.504   2.1202  433.362   6.2149  466.467   13.517  405.184   11.505  215.831   3.1313  201.177   2.8593 14.65384 4.240404 
1 1 1   -4   23   14 o  186.969   1.9828  350.040   5.2415  355.995   10.429  344.024   10.537  188.570   2.7654  185.367   2.8422 3.203766 3.965532 
1 1 1   -4   23   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   23   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   23   17 f   91.876   1.5849   84.449   2.9123   84.449   2.9123  ?   ?    91.876   1.5849  ?   ?       ?      ? 
1 1 1   -4   23   18 o  163.657   2.5557   0.0000   0.0000  ?   ?   268.167   8.3650  ?   ?   163.657   2.5557      ?      ? 
1 1 1   -4   23   19 o  190.006   2.0591  360.511   5.5114  339.247   10.337  384.795   11.806  184.035   2.8085  195.976   3.0120 -11.94142 4.118247 
1 1 1   -4   23   20 o  132.011   1.6281  174.091   3.0249  167.448   5.6648  181.702   6.4911  129.324   2.1902  134.698   2.4095 -5.374802 3.256147 
1 1 1   -4   23   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   23   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   23   23 o   19.033   2.5857   3.6981   0.6804   3.0106   1.2749   4.4851   1.4592   16.953   3.8473   21.114   3.4556 -4.160803 5.171358 
1 1 1   -4   23   24 o   74.596   1.3603   55.823   1.4293   56.691   2.7341   54.872   2.9952   75.213   1.8176   73.978   2.0244 1.235146 2.720593 
1 1 1   -4   23   25 o   38.505   1.5503   14.712   0.8321   13.207   1.4776   16.653   1.9046   36.285   2.0362   40.726   2.3384 -4.440830 3.100634 
1 1 1   -4   23   26 o   35.352   1.4772   12.073   0.7071   9.8058   1.1581   15.627   1.8155   31.266   1.8521   39.438   2.3018 -8.171764 2.954361 
1 1 1   -4   23   27 o   73.460   1.3664   54.009   1.3966   52.602   2.5098   55.775   3.1488   72.412   1.7330   74.507   2.1131 -2.095009 2.732836 
1 1 1   -4   23   28 o  104.927   1.5677  110.621   2.3065  109.437   4.2762  112.008   5.0074  104.360   2.0488  105.493   2.3733 -1.132263 3.135302 
1 1 1   -4   23   29 o   40.893   1.7413   17.052   0.9868   18.865   1.8463   14.970   2.1197   43.297   2.1321   38.489   2.7537 4.808880 3.482579 
1 1 1   -4   23   30 o   75.777   1.3752   58.052   1.4636   64.887   2.8969   51.072   2.9583   80.339   1.8029   71.214   2.0771 9.125137 2.750401 
1 1 1   -4   23   31 o   18.834   2.6987   3.7780   0.6864   4.1595   1.2196   3.2870   1.5698   20.212   3.0169   17.455   4.4756 2.756886 5.397476 
1 1 1   -4   23   32 o   47.477   1.5736   22.711   1.0443   21.710   1.8954   23.940   2.3255   46.361   2.0442   48.594   2.3928 -2.233406 3.147105 
1 1 1   -4   23   33 f   18.089   3.5416   3.5002   0.9213   2.5405   1.5790   4.8445   2.2118   15.370   4.7003   20.809   5.2991 -5.439256 7.083293 
1 1 1   -4   23   34 o   35.767   1.8519   13.056   0.9296   12.727   1.7234   13.440   2.0183   35.332   2.4389   36.202   2.7876 -0.8697052 3.703862 
1 1 1   -4   23   35 o   31.656   2.3225   10.381   1.0349   9.2651   1.9261   11.677   2.2364   29.850   3.2264   33.463   3.3416 -3.613598 4.645016 
1 1 1   -4   23   36 o   49.086   1.8359   24.988   1.2530   26.647   2.3286   23.055   2.7126   51.026   2.2818   47.146   2.8768 3.879860 3.671815 
1 1 1   -4   23   37 o   31.536   2.4392   10.558   1.0788   11.302   2.0736   9.7505   2.2487   32.838   3.1573   30.233   3.7189 2.604456 4.878434 
1 1 1   -4   23   38 o   22.223   3.3540   5.5901   0.9721   5.2193   1.5698   6.1931   2.5528   22.028   3.5632   22.418   5.6834 -0.3901863 6.708050 
1 1 1   -4   23   39 o   14.174   3.7429   1.9952   0.9831   0.7864   1.6251   3.8461   2.4883   11.004   4.5468   17.344   5.9467 -6.340056 7.485754 
1 1 1   -4   23   40 f   20.142   3.3234   4.7826   0.8912   4.2547   1.4776   5.5849   2.2456   19.220   3.9785   21.065   5.3247 -1.844578 6.646811 
1 1 1   -4   23   41 o   13.415   3.6244   1.9827   0.9421   1.8217   1.6620   2.1934   2.1750   12.873   4.8067   13.958   5.4260 -1.085833 7.248841 
1 1 1   -4   24    1 o   64.678   1.3297   41.169   1.0614   39.629   1.6159   44.117   3.0935   62.948   1.2835   66.408   2.3292 -3.460140 2.659399 
1 1 1   -4   24    2 o  404.556   3.9344  1640.93   19.932  1642.56   31.101  1638.03   55.505  405.070   3.8390  404.041   6.8687 1.029266 7.868726 
1 1 1   -4   24    3 o  148.871   1.4938  221.648   3.1442  214.588   6.1931  228.928   6.3867  146.464   2.1142  151.279   2.1109 -4.814758 2.987613 
1 1 1   -4   24    4 o  116.560   1.3132  135.867   2.0232  135.749   3.3393  136.050   5.1333  116.502   1.4331  116.618   2.2009 -0.1163788 2.626378 
1 1 1   -4   24    5 o  176.155   1.8384  308.268   4.1987  301.348   6.7277  319.758   11.170  173.566   1.9381  178.744   3.1245 -5.178024 3.676783 
1 1 1   -4   24    6 o   75.728   1.1172   58.173   1.1541   63.188   2.0644   51.815   2.6173   79.485   1.2986   71.972   1.8183 7.512749 2.234418 
1 1 1   -4   24    7 o  354.576   3.5357  1260.27   15.832  1259.78   24.883  1261.12   43.527  354.712   3.5075  354.441   6.1403 0.2709961 7.071455 
1 1 1   -4   24    8 o  130.259   1.6341  167.042   2.6738  160.183   4.1288  179.647   7.5878  126.545   1.6313  133.974   2.8318 -7.428741 3.268113 
1 1 1   -4   24    9 o   66.175   1.2838   43.703   1.0881   43.401   1.7295   44.215   2.9338   65.873   1.3128   66.476   2.2066 -0.6029282 2.567606 
1 1 1   -4   24   10 o  104.396   1.6918  111.882   2.3805  128.025   4.2762   91.610   5.3699  113.124   1.8901   95.667   2.8065 17.45650 3.383626 
1 1 1   -4   24   11 o  126.895   1.6469  161.032   2.6792  160.721   4.2701  161.556   7.1915  126.752   1.6844  127.038   2.8305 -0.2860031 3.293755 
1 1 1   -4   24   12 o  146.667   1.8647  214.861   3.4470  213.651   5.3975  217.000   9.5386  146.133   1.8468  147.201   3.2400 -1.067444 3.729354 
1 1 1   -4   24   13 o  249.975   2.7200  636.233   9.0036  676.967   15.246  577.483   21.989  260.018   2.9318  239.932   4.5824 20.08676 5.440026 
1 1 1   -4   24   14 o  149.652   3.2167  224.299   9.6276  224.299   9.6276  ?   ?   149.652   3.2167  ?   ?       ?      ? 
1 1 1   -4   24   15 o   39.304   2.1885   15.458   1.7203   15.458   1.7203  ?   ?    39.304   2.1885  ?   ?       ?      ? 
1 1 1   -4   24   16 o   77.946   1.1417   60.701   1.2570   64.604   2.6112   57.078   2.4238   80.359   1.6247   75.534   1.6045 4.825401 2.283411 
1 1 1   -4   24   17 o  141.708   2.2318   0.0000   0.0000  ?   ?   200.998   6.3252  ?   ?   141.708   2.2318      ?      ? 
1 1 1   -4   24   18 o  186.448   1.9896  344.934   5.1744  315.264   9.2344  382.746   11.769  177.436   2.6022  195.461   3.0105 -18.02501 3.979283 
1 1 1   -4   24   19 o   72.200   1.8530   0.0000   0.0000  ?   ?    52.172   2.6757  ?   ?    72.200   1.8530      ?      ? 
1 1 1   -4   24   20 f   54.311   1.2535   29.504   0.9324   29.390   1.6251   29.657   2.1873   54.195   1.4993   54.427   2.0094 -0.2319832 2.507069 
1 1 1   -4   24   21 f   42.697   2.7017   18.278   2.3071   18.278   2.3071  ?   ?    42.697   2.7017  ?   ?       ?      ? 
1 1 1   -4   24   22 o   10.985   2.7696   1.0153   0.5499   1.3210   1.0998   0.7096   1.0998   11.812   3.9536   10.158   3.8798 1.654029 5.539287 
1 1 1   -4   24   23 o   32.039   1.4770   10.128   0.6582   8.7214   1.1551   11.990   1.5299   29.500   1.9578   34.578   2.2122 -5.078604 2.954052 
1 1 1   -4   24   24 o   85.507   1.2743   72.476   1.5070   66.902   2.6296   79.958   3.5297   81.718   1.6090   89.295   1.9764 -7.576782 2.548540 
1 1 1   -4   24   25 o   13.039   2.6652   1.6492   0.5765   2.7587   1.1305   0.4946   1.1766   16.208   3.5831   9.8711   3.9466 6.336676 5.330459 
1 1 1   -4   24   26 o   15.524   3.0646   2.5095   0.6822   2.6849   1.1305   2.2426   1.7203   15.973   3.6215   15.074   4.9448 0.8991632 6.129140 
1 1 1   -4   24   27 o   87.139   1.3261   76.247   1.6258   76.453   3.0751   76.017   3.4499   87.284   1.7615   86.994   1.9828 0.2901306 2.652282 
1 1 1   -4   24   28 o  111.892   1.6044  126.141   2.5348  131.998   5.0135  120.152   5.1272  114.547   2.1884  109.238   2.3468 5.309448 3.208827 
1 1 1   -4   24   29 o   62.436   1.3917   39.309   1.2172   40.593   2.2825   37.841   2.6081   63.562   1.7955   61.311   2.1270 2.251266 2.783484 
1 1 1   -4   24   30 o   41.947   1.6697   17.423   0.9490   15.759   1.5821   19.916   2.3716   39.555   1.9999   44.340   2.6743 -4.785282 3.339386 
1 1 1   -4   24   31 o   48.126   1.6516   23.448   1.1234   23.823   2.2149   23.061   2.2794   48.530   2.2820   47.722   2.3882 0.8082123 3.303219 
1 1 1   -4   24   32 o   54.059   1.5435   29.803   1.1535   31.430   2.0982   27.817   2.5620   55.797   1.8802   52.321   2.4484 3.476131 3.087033 
1 1 1   -4   24   33 o   45.846   1.7836   22.165   1.0687   25.322   1.8432   17.808   2.5436   50.069   1.8407   41.623   3.0555 8.445423 3.567123 
1 1 1   -4   24   34 o   23.978   2.7238   5.9679   0.9093   5.2746   1.6067   6.8721   2.0951   22.476   3.5742   25.481   4.1111 -3.005196 5.447606 
1 1 1   -4   24   35 o   8.7556   2.8584  -0.8244   0.7379  -1.0045   1.1735  -0.5192   1.9876   7.1405   3.3354   10.371   4.6428 -3.230364 5.716715 
1 1 1   -4   24   36 o   28.401   2.5367   8.3898   0.9998   6.6847   1.7418   10.687   2.3470   25.139   3.4644   31.662   3.7063 -6.523121 5.073304 
1 1 1   -4   24   37 o   28.033   2.9175   8.4531   1.1339   7.4926   1.9814   9.7382   2.6511   26.400   3.7528   29.667   4.4681 -3.267801 5.835016 
1 1 1   -4   24   38 o   37.247   1.9317   14.401   1.0090   11.901   1.8555   17.381   2.2118   33.719   2.7514   40.776   2.7122 -7.056625 3.863452 
1 1 1   -4   24   39 o   19.108   3.6216   4.4537   0.9951   4.1503   1.8708   4.7985   2.1258   18.511   4.9542   19.706   5.2841 -1.195839 7.243294 
1 1 1   -4   24   40 o   26.280   2.3728   7.5258   0.8732   7.5971   1.6282   7.4434   1.8831   26.594   3.0611   25.965   3.6263 0.6292458 4.745552 
1 1 1   -4   25    1 o  104.405   1.3932  107.275   1.7226  103.923   2.5467  114.285   5.3238  101.935   1.2492  106.874   2.4907 -4.938751 2.786376 
1 1 1   -4   25    2 o  126.360   1.7836  155.222   2.5573  147.972   3.6618  172.010   8.4787  121.631   1.5053  131.090   3.2339 -9.458618 3.567109 
1 1 1   -4   25    3 o   89.076   1.4956   79.837   1.5996   80.790   2.4207   77.980   4.7155   89.876   1.3467   88.276   2.6709 1.599709 2.991204 
1 1 1   -4   25    4 o  198.767   2.0858  398.806   5.4443  411.067   9.0102  380.086   13.756  202.698   2.2226  194.836   3.5302 7.861374 4.171620 
1 1 1   -4   25    5 o  142.895   1.8006  204.864   3.2238  206.236   5.0411  202.432   8.9426  143.586   1.7554  142.205   3.1443 1.381012 3.601112 
1 1 1   -4   25    6 o  199.800   2.2082  395.711   5.7144  383.622   9.1238  415.973   15.292  195.804   2.3298  203.796   3.7519 -7.992264 4.416418 
1 1 1   -4   25    7 o   87.328   1.2956   76.323   1.4327   76.407   2.2579   76.176   3.9199   87.403   1.2917   87.254   2.2462 0.1486588 2.591144 
1 1 1   -4   25    8 o  105.672   1.4832  116.001   2.0576  134.547   3.5850   91.017   4.8292  115.978   1.5456   95.367   2.5319 20.61153 2.966361 
1 1 1   -4   25    9 o   97.564   1.4128   98.717   1.8054  113.163   3.1181   78.849   4.2885  106.364   1.4658   88.764   2.4157 17.59950 2.825586 
1 1 1   -4   25   10 o  186.508   2.3309  342.269   5.2155  330.065   7.7722  367.165   15.855  181.621   2.1397  191.395   4.1418 -9.774078 4.661873 
1 1 1   -4   25   11 o   51.771   1.2724   27.892   0.8087   30.609   1.2841   23.270   2.1842   55.320   1.1606   48.222   2.2647 7.098705 2.544802 
1 1 1   -4   25   12 o  280.824   3.2724  803.748   12.622  900.571   23.249  688.745   27.614  299.756   3.8780  261.892   5.2721 37.86404 6.544710 
1 1 1   -4   25   13 o   85.174   2.4021   72.607   4.0919   72.607   4.0919  ?   ?    85.174   2.4021  ?   ?       ?      ? 
1 1 1   -4   25   14 o  193.724   3.9208  376.111   15.191  376.111   15.191  ?   ?   193.724   3.9208  ?   ?       ?      ? 
1 1 1   -4   25   15 o   45.082   1.2344   20.275   0.7624   19.928   1.3240   20.745   1.7971   44.633   1.4833   45.532   1.9735 -0.8995132 2.468718 
1 1 1   -4   25   16 o  104.781   1.2829  109.698   1.8980  119.218   3.9475  100.881   3.6557  109.154   1.8082  100.409   1.8204 8.745102 2.565842 
1 1 1   -4   25   17 o   78.538   1.1804   61.599   1.3015   60.088   2.4146   63.366   2.8232   77.498   1.5578   79.578   1.7738 -2.080040 2.360794 
1 1 1   -4   25   18 o  171.124   1.8855  293.130   4.5522  288.931   8.7183  297.720   9.5263  169.852   2.5664  172.395   2.7629 -2.543472 3.770985 
1 1 1   -4   25   19 o   56.259   1.1692   30.683   0.8979   25.286   1.4961   38.784   2.2456   50.270   1.4880   62.249   1.8037 -11.97955 2.338322 
1 1 1   -4   25   20 o  127.443   1.6619  162.257   2.9515  158.193   5.3299  167.301   6.6140  125.682   2.1204  129.205   2.5595 -3.523941 3.323723 
1 1 1   -4   25   21 o   51.075   1.2180   25.940   0.8675   24.318   1.5544   27.989   1.9630   49.286   1.5770   52.864   1.8567 -3.578007 2.435982 
1 1 1   -4   25   22 o   74.017   1.8573   54.884   2.7494   54.884   2.7494  ?   ?    74.017   1.8573  ?   ?       ?      ? 
1 1 1   -4   25   23 o   72.480   1.2091   52.687   1.2372   56.623   2.4883   48.796   2.4607   75.179   1.6549   69.781   1.7631 5.398148 2.418156 
1 1 1   -4   25   24 o   35.499   1.5939   12.712   0.7692   13.041   1.3363   12.266   1.8125   36.065   1.8527   34.934   2.5941 1.130535 3.187773 
1 1 1   -4   25   25 o   48.780   1.3152   23.301   0.8756   20.312   1.4684   27.716   2.1688   45.015   1.6310   52.545   2.0638 -7.529812 2.630497 
1 1 1   -4   25   26 o   52.112   1.2970   27.013   0.9319   25.461   1.6220   29.110   2.1903   50.389   1.6095   53.836   2.0343 -3.446316 2.593983 
1 1 1   -4   25   27 o   95.311   1.5452   91.687   2.0692   97.843   3.9905   85.057   4.2977   98.684   2.0219   91.938   2.3373 6.745750 3.090453 
1 1 1   -4   25   28 o   52.397   1.4416   27.521   1.0548   26.640   1.9139   28.603   2.3501   51.491   1.8584   53.303   2.2044 -1.811779 2.883282 
1 1 1   -4   25   29 f   21.247   2.5553   4.7853   0.7248   5.5726   1.3486   3.8707   1.5667   23.451   2.8754   19.044   4.2250 4.407360 5.110581 
1 1 1   -4   25   30 o   62.896   1.4913   39.678   1.3180   46.783   2.8508   33.568   2.4515   68.108   2.0929   57.684   2.1249 10.42386 2.982506 
1 1 1   -4   25   31 o   83.323   1.5299   70.083   1.7969   67.848   3.4038   72.582   3.8062   81.954   2.0766   84.692   2.2471 -2.737915 3.059722 
1 1 1   -4   25   32 o   29.421   2.3874   8.8367   0.9577   8.3128   1.6312   9.5816   2.3194   28.506   2.8612   30.337   3.8227 -1.831244 4.774891 
1 1 1   -4   25   33 o   51.867   1.6438   27.252   1.2011   24.551   2.2518   30.339   2.5743   49.138   2.2913   54.597   2.3576 -5.459076 3.287578 
1 1 1   -4   25   34 o   20.628   2.7687   4.5875   0.7878   3.7755   1.5544   5.4221   1.5974   18.480   4.2853   22.775   3.5070 -4.294537 5.537434 
1 1 1   -4   25   35 o   24.188   2.4576   6.1328   0.8330   4.9582   1.5575   7.4834   1.7910   21.666   3.5943   26.710   3.3526 -5.044018 4.915181 
1 1 1   -4   25   36 o   11.333   3.3991   0.2390   0.9761  -0.7619   1.9630   1.2288   1.9415   9.9609   4.5252   12.704   5.0732 -2.743534 6.798200 
1 1 1   -4   25   37 f   11.999   3.1946   1.0442   0.8032   2.4299   1.6620  -0.2519   1.5544   14.655   4.8602   9.3431   4.1475 5.311878 6.389296 
1 1 1   -4   25   38 o   8.0219   2.7153  -1.7604   0.8359  -2.1105   1.9968  -1.5084   1.4377   8.6063   4.1174   7.4374   3.5410 1.168887 5.430662 
1 1 1   -4   25   39 o   17.197   3.3905   3.5576   0.8578   3.2133   1.7019   3.9076   1.7295   16.342   4.8564   18.051   4.7327 -1.708952 6.781066 
1 1 1   -4   25   40 o   24.574   3.1346   7.2638   1.0328   4.3715   2.0367   10.239   2.0951   18.564   5.2509   30.584   3.4251 -12.02050 6.269257 
1 1 1   -4   26    1 o   12.754   2.2438   1.8425   0.3608   2.5620   0.4608  -0.7526   1.6620   16.005   1.4396   9.5043   4.2504 6.500328 4.487588 
1 1 1   -4   26    2 o  148.618   1.8380  223.264   3.4109  228.959   5.3514  213.255   9.4065  151.288   1.7686  145.949   3.2225 5.338730 3.675949 
1 1 1   -4   26    3 o   78.624   1.3479   57.748   1.1770   51.855   1.6404   72.711   4.1656   72.005   1.1391   85.242   2.4434 -13.23701 2.695883 
1 1 1   -4   26    4 o  151.715   1.9093  229.082   3.9650  221.847   6.8444  239.044   9.4249  148.901   2.2983  154.529   3.0496 -5.628326 3.818639 
1 1 1   -4   26    5 o  267.897   2.7674  709.507   9.2533  686.441   14.245  752.268   26.407  261.888   2.7196  273.906   4.8204 -12.01807 5.534714 
1 1 1   -4   26    6 o  142.036   1.7214  202.616   3.1346  204.779   5.0166  199.013   8.3558  143.075   1.7531  140.998   2.9631 2.076996 3.442889 
1 1 1   -4   26    7 o  231.849   2.5934  535.281   7.4999  527.487   11.603  549.528   21.209  229.579   2.5270  234.119   4.5296 -4.540100 5.186771 
1 1 1   -4   26    8 o   90.613   1.3865   84.327   1.6502   92.992   2.8078   71.974   4.0028   96.419   1.4560   84.806   2.3600 11.61288 2.773003 
1 1 1   -4   26    9 o  124.403   1.6723  157.505   2.8411  174.855   5.1456  136.114   6.3437  132.198   1.9462  116.608   2.7201 15.58997 3.344614 
1 1 1   -4   26   10 o   48.355   1.2561   22.075   0.7098   19.796   1.0199   27.292   2.3347   44.488   1.1463   52.222   2.2354 -7.733921 2.512124 
1 1 1   -4   26   11 o  187.721   2.3619  354.191   5.9491  359.534   10.079  346.494   14.518  189.513   2.6592  185.929   3.9042 3.583344 4.723846 
1 1 1   -4   26   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   26   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   26   14 o   29.556   1.7961   7.6666   0.6195   5.8552   0.8663   12.214   2.1750   24.191   1.7905   34.921   3.1142 -10.72968 3.592210 
1 1 1   -4   26   15 o  117.898   1.4443  139.532   2.3971  149.400   4.6817  129.178   4.9121  122.188   1.9158  113.607   2.1619 8.580811 2.888598 
1 1 1   -4   26   16 o  113.609   1.4616  129.072   2.3406  126.975   4.4483  131.402   4.9398  112.640   1.9745  114.578   2.1556 -1.938286 2.923279 
1 1 1   -4   26   17 o   94.675   1.7295   89.693   3.2747   89.693   3.2747  ?   ?    94.675   1.7295  ?   ?       ?      ? 
1 1 1   -4   26   18 o  201.443   2.0807  406.476   5.9241  393.213   11.545  420.455   12.168  198.074   2.9142  204.812   2.9706 -6.737640 4.161359 
1 1 1   -4   26   19 o  164.362   1.8254  270.754   4.2416  280.304   8.5156  261.276   8.4511  167.255   2.5457  161.469   2.6169 5.785858 3.650878 
1 1 1   -4   26   20 o  105.607   1.8690  111.692   3.9475  111.692   3.9475  ?   ?   105.607   1.8690  ?   ?       ?      ? 
1 1 1   -4   26   21 o   53.349   1.2655   28.511   0.9545   28.782   1.8924   28.235   1.9261   53.606   1.7650   53.092   1.8140 0.5140190 2.530977 
1 1 1   -4   26   22 o   10.339   2.8684   0.5717   0.6221   0.9615   1.1151   0.0799   1.4070   10.841   3.9542   9.8377   4.1564 1.003488 5.736815 
1 1 1   -4   26   23 o   38.208   1.4588   14.756   0.7787   17.467   1.5636   12.067   1.5514   41.741   1.8730   34.675   2.2370 7.066463 2.917628 
1 1 1   -4   26   24 o   49.260   1.3643   24.174   0.9445   21.332   1.7388   27.553   2.0675   46.117   1.8852   52.404   1.9726 -6.287090 2.728576 
1 1 1   -4   26   25 o   52.986   1.3791   28.099   1.0299   24.849   1.9538   31.721   2.1780   49.755   1.9634   56.218   1.9371 -6.463223 2.758171 
1 1 1   -4   26   26 o   26.212   2.3368   7.5207   0.7068   8.6938   1.1305   5.5634   1.8862   29.423   1.9211   23.001   4.2604 6.422733 4.673518 
1 1 1   -4   26   27 o   33.647   1.6317   11.388   0.7758   12.042   1.5974   10.770   1.5084   34.585   2.3094   32.708   2.3058 1.876911 3.263424 
1 1 1   -4   26   28 o   47.810   1.5634   23.221   1.0325   24.788   1.8831   21.320   2.2856   49.656   1.8962   45.964   2.4863 3.691902 3.126817 
1 1 1   -4   26   29 o   39.396   1.7934   15.714   0.9965   16.060   1.9292   15.345   2.0613   39.865   2.4197   38.926   2.6477 0.9386978 3.586823 
1 1 1   -4   26   30 o   46.476   1.5000   22.198   0.9527   24.902   1.7388   18.920   2.1074   49.736   1.7480   43.217   2.4381 6.518074 2.999991 
1 1 1   -4   26   31 o   35.695   1.6334   13.093   0.8067   14.844   1.5237   11.124   1.7142   38.329   1.9877   33.061   2.5925 5.268032 3.266768 
1 1 1   -4   26   32 o   27.663   2.6754   7.8218   1.0102   6.9919   1.7050   9.0286   2.4791   26.036   3.2742   29.289   4.2321 -3.252573 5.350814 
1 1 1   -4   26   33 o   23.207   3.1856   5.8173   1.0229   2.8723   1.8186   9.6031   2.3378   16.183   5.0638   30.232   3.8665 -14.04829 6.371172 
1 1 1   -4   26   34 o   19.784   3.2718   4.3606   0.8906   3.9352   1.6097   4.8875   1.9937   18.797   4.3624   20.771   4.8773 -1.974566 6.543552 
1 1 1   -4   26   35 o   43.773   1.7402   19.682   1.0761   18.856   2.0767   20.570   2.2333   42.839   2.4238   44.707   2.4978 -1.867882 3.480454 
1 1 1   -4   26   36 f   39.924   1.7562   16.084   0.9682   13.624   1.6620   19.516   2.3194   36.440   2.2804   43.408   2.6716 -6.968628 3.512496 
1 1 1   -4   26   37 o   15.168   3.4501   2.6046   0.8127   2.1995   1.3793   3.1857   1.9784   13.952   4.4174   16.385   5.3009 -2.432199 6.900263 
1 1 1   -4   26   38 f   21.200   3.2884   5.3606   0.9994   7.4772   2.0459   3.3393   1.9538   25.927   3.9456   16.473   5.2617 9.453304 6.576774 
1 1 1   -4   26   39 o   13.942   3.2318   2.1616   0.7964   3.3853   1.5882   0.9308   1.5974   16.752   4.6014   11.131   4.5392 5.620914 6.463520 
1 1 1   -4   26   40 o   19.848   3.6162   5.1493   1.0930   6.7860   1.9845   3.1427   2.4330   24.007   4.2877   15.690   5.8243 8.317477 7.232368 
1 1 1   -4   27    1 o  161.005   1.9039  264.964   3.9554  283.131   6.5065  236.796   10.088  168.227   1.9338  153.783   3.2801 14.44453 3.807726 
1 1 1   -4   27    2 o   56.013   1.2994   28.805   0.8500   24.425   1.2073   39.223   2.8723   49.418   1.2215   62.609   2.2939 -13.19094 2.598835 
1 1 1   -4   27    3 o   22.976   1.4256   4.7196   0.3596   3.9567   0.4915   6.7983   1.3394   19.890   1.2356   26.063   2.5695 -6.173393 2.851170 
1 1 1   -4   27    4 o   95.605   1.3434   88.725   1.5532   83.177   2.3101  100.107   4.7401   91.192   1.2666  100.018   2.3696 -8.825905 2.686895 
1 1 1   -4   27    5 o  132.074   1.6082  176.317   2.7732  182.446   4.5650  166.831   7.0656  135.048   1.6901  129.101   2.7365 5.946976 3.216337 
1 1 1   -4   27    6 o   50.478   1.1179   25.282   0.7157   24.727   1.1213   26.263   1.9784   49.722   1.1276   51.234   1.9307 -1.512665 2.235850 
1 1 1   -4   27    7 o   72.683   1.1394   52.297   1.0667   50.670   1.6927   55.072   2.8846   71.176   1.1891   74.191   1.9440 -3.015305 2.278864 
1 1 1   -4   27    8 o  127.338   1.6411  163.276   2.6195  165.866   4.1103  158.724   7.2223  128.765   1.5961  125.911   2.8680 2.854591 3.282205 
1 1 1   -4   27    9 o   72.017   1.1928   52.213   1.1093   53.238   1.7940   50.553   2.9061   72.956   1.2295   71.078   2.0443 1.877716 2.385573 
1 1 1   -4   27   10 o  313.837   5.4576  989.315   34.256  989.315   34.256  ?   ?   313.837   5.4576  ?   ?       ?      ? 
1 1 1   -4   27   11 o   61.743   1.6195   38.136   1.9999   38.136   1.9999  ?   ?    61.743   1.6195  ?   ?       ?      ? 
1 1 1   -4   27   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   27   13 o  146.562   2.0859  208.593   3.6129  196.497   5.2931  234.602   11.382  140.135   1.8886  152.988   3.7198 -12.85297 4.171770 
1 1 1   -4   27   14 o  139.254   2.0053  191.782   3.3415  186.943   4.9859  201.615   10.131  136.685   1.8238  141.824   3.5719 -5.138489 4.010552 
1 1 1   -4   27   15 o  134.579   1.8210  180.895   3.0305  179.816   4.6664  182.895   8.6446  134.056   1.7405  135.103   3.1993 -1.047272 3.642040 
1 1 1   -4   27   16 o   37.110   1.3763   13.970   0.7074   15.870   1.3394   11.843   1.4991   39.825   1.6816   34.395   2.1793 5.429653 2.752652 
1 1 1   -4   27   17 o   61.256   1.1322   36.823   0.9342   33.684   1.5452   41.623   2.3624   58.025   1.3315   64.488   1.8316 -6.462521 2.264473 
1 1 1   -4   27   18 o   72.043   1.2455   51.958   1.2687   52.974   2.5313   50.937   2.5436   72.750   1.7397   71.336   1.7828 1.413879 2.491035 
1 1 1   -4   27   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   27   20 o   43.720   1.3877   19.132   1.2134   19.132   1.2134  ?   ?    43.720   1.3877  ?   ?       ?      ? 
1 1 1   -4   27   21 o   53.697   1.3178   28.745   0.9943   26.683   1.8340   31.187   2.1719   51.610   1.7768   55.785   1.9467 -4.175495 2.635622 
1 1 1   -4   27   22 o   45.639   1.3421   21.058   0.8502   22.677   1.5759   19.160   1.8463   47.575   1.6563   43.703   2.1123 3.871460 2.684205 
1 1 1   -4   27   23 o   95.467   1.3433   91.418   1.8085   91.739   3.4714   91.069   3.7755   95.654   1.8145   95.280   1.9813 0.3739243 2.686616 
1 1 1   -4   27   24 o   25.656   2.1639   6.6018   0.6945   3.0843   1.1704   11.735   1.7080   17.154   3.5325   34.157   2.5002 -17.00383 4.327794 
1 1 1   -4   27   25 o  102.794   1.3514  106.141   1.9597  107.431   3.7847  104.755   4.0643  103.459   1.8291  102.129   1.9898 1.330742 2.702723 
1 1 1   -4   27   26 o   45.803   1.5616   21.018   0.9996   20.223   1.8155   21.992   2.2241   44.863   2.0234   46.742   2.3791 -1.879154 3.123234 
1 1 1   -4   27   27 o   51.812   1.5697   27.425   1.1211   30.815   2.0859   23.485   2.4238   55.374   1.8834   48.249   2.5118 7.124973 3.139479 
1 1 1   -4   27   28 o   36.818   1.7028   13.749   0.8804   12.349   1.8033   15.084   1.7203   34.953   2.5795   38.682   2.2236 -3.729118 3.405674 
1 1 1   -4   27   29 o   44.156   1.7079   19.852   1.0323   20.671   1.8278   18.788   2.3716   45.286   2.0181   43.027   2.7559 2.258900 3.415843 
1 1 1   -4   27   30 o   64.759   1.3907   42.437   1.2686   46.055   2.5098   38.738   2.5651   67.590   1.8566   61.928   2.0711 5.662537 2.781437 
1 1 1   -4   27   31 o   64.201   1.5797   41.420   1.4028   38.766   2.4576   44.949   3.2686   61.920   1.9845   66.482   2.4583 -4.561981 3.159301 
1 1 1   -4   27   32 o   38.935   1.7024   15.499   0.9266   16.232   1.7357   14.660   1.9876   39.992   2.1700   37.877   2.6237 2.115204 3.404821 
1 1 1   -4   27   33 o   18.867   3.0277   3.9404   0.7875   4.1933   1.4868   3.6557   1.6742   19.637   3.9245   18.097   4.6115 1.540604 6.055400 
1 1 1   -4   27   34 o   13.188   3.4581   1.5878   0.8757   2.0828   1.6036   0.9923   1.9292   14.031   4.7741   12.345   5.0043 1.686845 6.916288 
1 1 1   -4   27   35 o   11.144   3.4011   0.1333   0.9828  -0.4485   1.8708   0.7772   2.0705   10.070   4.5063   12.218   5.0954 -2.148195 6.802156 
1 1 1   -4   27   36 o   16.442   3.5896   2.7919   0.9058   1.1735   1.4377   5.5480   2.4484   11.560   4.4299   21.324   5.6496 -9.763960 7.179256 
1 1 1   -4   27   37 o   17.964   3.6611   3.9245   0.9954   4.4267   1.7234   3.2379   2.3562   19.501   4.5059   16.427   5.7717 3.073912 7.322259 
1 1 1   -4   27   38 o   15.601   3.6368   2.8235   0.9648   3.4652   1.5421   1.7510   2.5774   17.172   4.4536   14.029   5.7508 3.142945 7.273644 
1 1 1   -4   27   39 o   27.111   3.0523   8.3178   1.1542   6.9734   2.0459   10.058   2.6481   24.784   4.1275   29.438   4.4977 -4.653601 6.104598 
1 1 1   -4   28    1 o  166.111   1.8991  281.177   4.0538  296.893   6.6079  256.232   10.488  172.264   1.9180  159.958   3.2783 12.30589 3.798136 
1 1 1   -4   28    2 o   46.532   1.4094   22.512   0.7003   23.722   1.0015   19.698   2.3286   48.702   1.0282   44.361   2.6245 4.340275 2.818754 
1 1 1   -4   28    3 o   83.759   1.1076   70.168   1.8555   70.168   1.8555  ?   ?    83.759   1.1076  ?   ?       ?      ? 
1 1 1   -4   28    4 o  108.720   1.5679  116.810   2.2921  110.481   3.8123  126.351   5.7477  105.086   1.8139  112.355   2.5578 -7.268936 3.135731 
1 1 1   -4   28    5 o   61.957   1.0975   37.436   0.8513   35.091   1.3025   41.859   2.4576   59.233   1.0995   64.682   1.8998 -5.449017 2.194986 
1 1 1   -4   28    6 o  225.686   2.5021  513.382   7.8981  553.777   15.013  468.541   16.666  235.149   3.1922  216.223   3.8538 18.92621 5.004189 
1 1 1   -4   28    7 o  125.396   1.6287  153.611   2.5772  144.049   3.9721  171.279   7.3390  119.996   1.6551  130.796   2.8055 -10.80055 3.257335 
1 1 1   -4   28    8 o   76.413   1.3716   58.538   1.4749   60.678   2.8293   56.208   3.0812   77.877   1.8165   74.948   2.0556 2.928413 2.743189 
1 1 1   -4   28    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   28   10 o  278.397   3.1420  778.142   11.875  782.908   20.438  771.532   28.342  279.541   3.6556  277.253   5.1113 2.287720 6.283995 
1 1 1   -4   28   11 o  144.180   2.9222  208.152   8.4265  208.152   8.4265  ?   ?   144.180   2.9222  ?   ?       ?      ? 
1 1 1   -4   28   12 o  106.270   1.6687  104.812   1.9913   92.584   2.7832  135.558   6.9980   96.203   1.4465  116.337   3.0076 -20.13448 3.337418 
1 1 1   -4   28   13 o   80.945   1.5356   65.710   1.4766   65.968   2.2118   65.191   4.4421   81.207   1.3619   80.684   2.7528 0.5230408 3.071245 
1 1 1   -4   28   14 o   98.132   1.6026   95.720   1.9735   94.003   3.0659   98.823   5.5388   96.931   1.5815   99.334   2.7880 -2.402367 3.205286 
1 1 1   -4   28   15 o  128.856   1.9318  163.635   2.9680  158.398   4.4083  174.425   9.0839  125.814   1.7519  131.898   3.4435 -6.083794 3.863574 
1 1 1   -4   28   16 o  158.902   2.1093  250.499   4.1131  244.703   6.2607  261.599   11.990  156.349   2.0022  161.454   3.7131 -5.104858 4.218530 
1 1 1   -4   28   17 o   47.545   1.3324   23.182   0.8628   27.276   1.6036   18.414   1.8678   52.208   1.5358   42.881   2.1779 9.327568 2.664889 
1 1 1   -4   28   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   28   19 o   64.024   1.1898   39.401   1.0306   31.556   1.6835   51.785   2.6573   56.144   1.4992   71.903   1.8478 -15.75889 2.379513 
1 1 1   -4   28   20 o   28.467   1.5101   7.9708   0.5859   7.1854   0.9861   9.1208   1.4438   26.781   1.8411   30.154   2.3941 -3.372673 3.020178 
1 1 1   -4   28   21 o   61.171   1.2875   37.706   1.1046   41.082   2.1350   34.087   2.2886   64.034   1.6671   58.307   1.9626 5.727097 2.575064 
1 1 1   -4   28   22 o   40.374   1.3816   16.276   0.7852   15.031   1.4623   17.719   1.6957   38.718   1.8884   42.029   2.0173 -3.311562 2.763255 
1 1 1   -4   28   23 o   16.808   2.5094   2.9908   0.5919   4.0827   1.1612   1.8555   1.2073   20.131   2.8841   13.485   4.1072 6.646011 5.018705 
1 1 1   -4   28   24 o   55.233   1.3758   30.630   1.0651   30.677   1.9784   30.576   2.3071   55.296   1.7889   55.171   2.0908 0.1246376 2.751682 
1 1 1   -4   28   25 o   10.149   2.8535   0.5725   0.5970   0.5530   1.0353   0.5990   1.4100   9.5250   3.7351   10.774   4.3150 -1.248689 5.707011 
1 1 1   -4   28   26 o   11.565   2.8515   1.0340   0.6258   1.9999   1.2319   0.0369   1.2718   13.889   4.1326   9.2411   3.9300 4.647815 5.702955 
1 1 1   -4   28   27 o   13.386   2.8603   1.6703   0.6731   2.9553   1.2564   0.1874   1.4500   16.686   3.8420   10.087   4.2385 6.598325 5.720653 
1 1 1   -4   28   28 o   21.386   2.8965   5.0136   0.7536   5.5726   1.1889   4.0458   2.0582   23.469   2.5329   19.303   5.2100 4.165186 5.793032 
1 1 1   -4   28   29 o   13.402   3.2691   1.6589   0.7363   1.0629   1.2595   2.4975   1.7725   11.302   4.1916   15.503   5.0178 -4.200666 6.538169 
1 1 1   -4   28   30 o   43.014   1.8933   18.686   1.1137   17.744   1.9108   20.002   2.6696   41.836   2.2837   44.193   3.0203 -2.357353 3.786503 
1 1 1   -4   28   31 o   9.5079   2.9369  -0.3818   0.7750  -1.3363   1.6896   0.4270   1.4316   8.6829   4.0351   10.333   4.2684 -1.650064 5.873763 
1 1 1   -4   28   32 o   27.909   2.3573   8.3575   0.8279   9.2344   1.3548   6.9796   2.1289   30.132   2.2480   25.685   4.1442 4.447069 4.714619 
1 1 1   -4   28   33 o   29.984   2.4538   10.038   0.9181   13.176   1.7019   6.3621   1.9937   35.903   2.3701   24.064   4.2973 11.83811 4.907582 
1 1 1   -4   28   34 o   17.102   3.5326   3.3402   0.9020   3.5574   1.9599   3.1549   1.6712   17.555   5.2105   16.649   4.7715 0.9055462 7.065195 
1 1 1   -4   28   35 o   41.422   1.8018   17.706   1.0513   20.032   2.1627   15.504   2.0459   44.119   2.4510   38.725   2.6416 5.393860 3.603518 
1 1 1   -4   28   36 o   30.050   2.5384   9.7542   0.9936   9.9072   1.6343   9.5170   2.5344   30.839   2.6498   29.262   4.3305 1.576899 5.076894 
1 1 1   -4   28   37 o   12.278   3.6731   0.9064   1.0063   0.2673   1.5944   1.9999   2.7279   10.091   4.3486   14.466   5.9209 -4.375716 7.346241 
1 1 1   -4   28   38 o   24.766   2.9757   6.7616   0.9580   5.6771   1.5483   8.5217   2.5129   22.865   3.3857   26.667   4.8945 -3.801256 5.951372 
1 1 1   -4   28   39 o   12.989   3.8020   1.4431   1.1208   0.8632   1.9907   2.1903   2.5651   11.670   4.9378   14.308   5.7827 -2.638085 7.604002 
1 1 1   -4   29    1 o  110.853   1.5641  124.814   2.1306  129.184   3.3085  116.911   5.9843  113.641   1.4557  108.064   2.7688 5.576820 3.128177 
1 1 1   -4   29    2 o  163.690   2.1352  274.415   4.1716  287.232   6.3621  250.008   12.116  169.435   1.8774  157.945   3.8355 11.49025 4.270354 
1 1 1   -4   29    3 o   61.446   0.9274   37.761   1.1397   37.761   1.1397  ?   ?    61.446   0.9274  ?   ?       ?      ? 
1 1 1   -4   29    4 o   90.883   1.4010   82.343   1.7658   80.047   3.1427   85.288   4.0305   89.448   1.7567   92.318   2.1829 -2.870071 2.801978 
1 1 1   -4   29    5 o   21.074   1.5638   4.2437   0.4240   3.6803   0.6543   5.2808   1.2042   19.180   1.7058   22.968   2.6215 -3.788221 3.127640 
1 1 1   -4   29    6 o   79.544   1.9445   63.308   3.0935   63.308   3.0935  ?   ?    79.544   1.9445  ?   ?       ?      ? 
1 1 1   -4   29    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   29    8 o  137.904   1.8748  186.487   3.2808  176.231   5.0934  205.050   9.2191  132.718   1.9189  143.091   3.2214 -10.37328 3.749599 
1 1 1   -4   29    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   29   10 o   94.963   1.6686   88.254   2.1272   79.906   3.4929  101.256   5.4405   89.362   1.9543  100.565   2.7050 -11.20322 3.337117 
1 1 1   -4   29   11 o  120.680   1.7014  140.588   2.4927  129.856   3.7048  162.656   7.6186  113.927   1.6260  127.434   2.9892 -13.50629 3.402826 
1 1 1   -4   29   12 o  125.985   1.8372  155.010   2.7347  147.714   4.0182  170.557   8.5617  121.506   1.6535  130.464   3.2812 -8.958023 3.674303 
1 1 1   -4   29   13 o   89.152   1.4880   78.681   1.6844   76.330   2.6358   82.843   4.6664   87.347   1.5088   90.958   2.5651 -3.610786 2.975958 
1 1 1   -4   29   14 o  152.533   2.0785  227.703   3.8440  216.416   5.7508  250.457   11.594  147.048   1.9554  158.019   3.6685 -10.97139 4.157071 
1 1 1   -4   29   15 o  194.849   2.3926  382.597   6.1366  389.228   10.141  372.434   15.541  197.119   2.5722  192.578   4.0350 4.540909 4.785171 
1 1 1   -4   29   16 o   44.678   1.4611   19.974   1.3056   19.974   1.3056  ?   ?    44.678   1.4611  ?   ?       ?      ? 
1 1 1   -4   29   17 o  114.130   2.6136  130.585   5.9658  130.585   5.9658  ?   ?   114.130   2.6136  ?   ?       ?      ? 
1 1 1   -4   29   18 o   34.040   1.5680   12.187   0.7044   15.827   1.3240   8.0486   1.5053   39.757   1.6651   28.323   2.6573 11.43390 3.135913 
1 1 1   -4   29   19 o   23.320   2.0227   5.5124   0.6418   5.7969   1.1274   5.1364   1.4899   24.042   2.3447   22.598   3.2965 1.443174 4.045348 
1 1 1   -4   29   20 o   66.385   1.2319   43.702   1.1380   39.905   2.0152   48.627   2.6143   63.118   1.5964   69.652   1.8767 -6.534378 2.463819 
1 1 1   -4   29   21 o   77.869   1.2831   60.001   1.3809   54.706   2.3992   67.182   3.2532   73.892   1.6235   81.846   1.9874 -7.953537 2.566229 
1 1 1   -4   29   22 o   22.182   2.0708   5.0007   0.6352   5.3637   1.1643   4.5650   1.3978   23.096   2.5205   21.267   3.2862 1.829508 4.141519 
1 1 1   -4   29   23 o   12.353   3.0388   1.3732   0.6206   1.3578   1.0076   1.3978   1.6159   11.725   3.7820   12.980   4.7574 -1.254813 6.077565 
1 1 1   -4   29   24 o   67.247   1.3524   44.567   1.2295   40.722   2.0459   50.356   3.0812   63.721   1.6054   70.772   2.1769 -7.051067 2.704813 
1 1 1   -4   29   25 o   53.637   1.3833   28.713   1.0150   27.648   1.7480   30.189   2.4207   52.493   1.6650   54.781   2.2095 -2.288612 2.766544 
1 1 1   -4   29   26 o   57.779   1.5250   33.655   1.2145   33.986   2.1565   33.230   2.7802   58.154   1.8542   57.404   2.4216 0.7495499 3.049902 
1 1 1   -4   29   27 o   22.725   2.7274   5.2487   0.8110   4.6940   1.3332   6.1102   2.0705   21.491   3.1018   23.959   4.4870 -2.467268 5.454762 
1 1 1   -4   29   28 o   86.462   1.5104   75.855   1.8313   82.999   3.5482   68.235   3.7847   90.756   1.9548   82.168   2.3030 8.588226 3.020772 
1 1 1   -4   29   29 f   41.789   1.6985   17.670   0.9576   17.517   1.6251   17.891   2.3316   41.664   1.9502   41.913   2.7815 -0.2489433 3.397091 
1 1 1   -4   29   30 o   17.587   3.3436   3.3943   0.8616   4.1656   1.7449   2.6419   1.7019   19.488   4.5542   15.687   4.8966 3.801478 6.687147 
1 1 1   -4   29   31 o   57.161   1.6538   33.088   1.3265   31.150   2.4361   35.405   2.9123   55.389   2.1991   58.933   2.4708 -3.544872 3.307695 
1 1 1   -4   29   32 o   44.653   1.6940   20.747   1.0303   23.498   1.8801   17.412   2.2794   48.144   1.9525   41.162   2.7688 6.982185 3.388041 
1 1 1   -4   29   33 o   32.926   2.2062   11.200   0.9686   10.820   1.6067   11.778   2.4392   32.471   2.4740   33.380   3.6536 -0.9090576 4.412407 
1 1 1   -4   29   34 o   12.718   3.3759   0.3243   0.9667  -2.2211   1.7080   3.6434   2.2272   7.7941   3.7479   17.642   5.6161 -9.847541 6.751850 
1 1 1   -4   29   35 o   30.412   2.1981   9.7485   0.9372   8.0087   1.8063   11.624   1.9476   27.499   3.2844   33.324   2.9223 -5.825256 4.396224 
1 1 1   -4   29   36 o   16.954   3.7893   3.4579   1.0229   2.9921   2.0275   3.9322   2.0644   15.922   5.3681   17.985   5.3495 -2.062279 7.578523 
1 1 1   -4   29   37 o   49.340   1.7497   25.512   1.2072   27.451   2.2979   23.366   2.5436   51.515   2.2303   47.166   2.6965 4.349056 3.499307 
1 1 1   -4   29   38 o   21.818   3.2246   5.6561   0.9574   5.3852   1.7787   5.9720   2.0736   21.437   4.3001   22.198   4.8064 -0.7602882 6.449234 
1 1 1   -4   29   39 o   18.685   3.5936   4.4473   0.9950   5.7323   2.0797   3.2686   1.9077   21.396   4.9538   15.974   5.2071 5.422459 7.187119 
1 1 1   -4   30    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   30    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   30    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   30    5 o   76.362   1.5787   54.757   1.5337   45.426   2.3224   72.902   4.5158   67.384   1.7233   85.340   2.6458 -17.95594 3.157499 
1 1 1   -4   30    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   30    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   30    8 o   23.310   1.8795   5.1266   0.5700   4.1656   0.8817   6.8843   1.6128   20.402   2.1607   26.217   3.0758 -5.815508 3.758903 
1 1 1   -4   30    9 o  111.562   1.7293  120.281   2.5763  103.474   4.1564  147.683   6.7768  101.684   2.0438  121.441   2.7902 -19.75632 3.458634 
1 1 1   -4   30   10 o   42.036   1.4141   17.581   0.7485   17.314   1.1674   18.057   2.0859   41.602   1.4030   42.470   2.4557 -0.8676453 2.828254 
1 1 1   -4   30   11 o   79.974   1.6525   63.815   1.8282   62.315   3.2379   65.759   4.1994   78.908   2.0517   81.039   2.5910 -2.131325 3.304935 
1 1 1   -4   30   12 o  203.041   2.7746  401.915   7.3082  366.545   11.505  463.512   20.036  191.274   3.0074  214.808   4.6636 -23.53452 5.549177 
1 1 1   -4   30   13 o   51.709   1.4154   25.250   0.8484   22.711   1.2134   31.150   2.8201   47.647   1.2734   55.771   2.5283 -8.123241 2.830854 
1 1 1   -4   30   14 o   88.707   1.5132   79.114   1.6552   79.890   2.5559   77.688   4.6971   89.357   1.4302   88.057   2.6671 1.299828 3.026316 
1 1 1   -4   30   15 o  161.091   2.3225  256.489   4.3510  249.624   6.3652  271.319   13.750  157.898   2.0156  164.284   4.1849 -6.386047 4.644993 
1 1 1   -4   30   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   30   17 o   84.774   1.6664   73.251   1.7837   76.600   2.8477   67.636   4.7739   87.468   1.6279   82.080   2.9081 5.387817 3.332701 
1 1 1   -4   30   18 f   9.1041   2.8984  -0.8107   0.7787  -0.3041   1.3517  -1.4991   1.8371   9.0137   3.9446   9.1944   4.2476 -0.1807041 5.796768 
1 1 1   -4   30   19 o   76.702   1.2503   57.556   1.3017   50.866   2.1658   67.633   3.2625   71.268   1.5195   82.136   1.9860 -10.86778 2.500604 
1 1 1   -4   30   20 o   20.804   2.5342   5.0638   0.6090   6.5249   0.9830   2.6849   1.6005   25.510   1.9268   16.099   4.6878 9.410595 5.068334 
1 1 1   -4   30   21 o   30.320   1.5650   9.1204   0.6573   8.3251   1.1489   10.184   1.5360   28.805   1.9943   31.834   2.4125 -3.029001 3.130071 
1 1 1   -4   30   22 o   56.342   1.3713   31.823   1.0819   31.445   1.9937   32.271   2.3654   55.992   1.7804   56.691   2.0862 -0.6993179 2.742655 
1 1 1   -4   30   23 o   46.382   1.4184   21.368   0.9058   19.873   1.5667   23.418   2.1473   44.503   1.7602   48.260   2.2247 -3.757481 2.836885 
1 1 1   -4   30   24 f   36.074   1.6705   13.132   0.8465   13.677   1.6128   12.531   1.7818   36.880   2.1866   35.268   2.5260 1.611271 3.340926 
1 1 1   -4   30   25 o   43.535   1.4826   19.260   0.8781   20.352   1.5452   17.824   2.0337   45.022   1.7161   42.049   2.4182 2.973003 2.965252 
1 1 1   -4   30   26 o   24.132   2.1019   5.8874   0.6708   5.8245   1.1059   5.9843   1.7050   24.035   2.3007   24.229   3.5184 -0.1944942 4.203835 
1 1 1   -4   30   27 o   46.302   1.5556   21.876   0.9520   22.834   1.5974   20.463   2.3562   47.659   1.6759   44.945   2.6212 2.713921 3.111192 
1 1 1   -4   30   28 o   15.133   3.5473   2.1019   0.9319   0.7219   1.6865   3.8062   2.0828   11.620   4.6919   18.646   5.3214 -7.026646 7.094503 
1 1 1   -4   30   29 o   31.569   2.0044   10.363   0.8407   11.164   1.4408   9.2406   2.0183   33.200   2.1698   29.939   3.3707 3.261108 4.008721 
1 1 1   -4   30   30 o   31.539   2.3817   10.266   1.0268   10.174   1.7848   10.389   2.4177   31.525   2.8308   31.554   3.8310 -0.2848053E-01 4.763423 
1 1 1   -4   30   31 o   27.553   2.2680   7.9443   0.8518   8.5064   1.5176   7.2253   1.9415   28.829   2.6321   26.278   3.6942 2.550524 4.535911 
1 1 1   -4   30   32 o   10.591   2.8686   0.0339   0.7530   1.8063   1.2288  -2.7709   1.9446   13.035   4.1738   8.1469   3.9365 4.888479 5.737260 
1 1 1   -4   30   33 o   13.563   3.3763   1.7874   0.8061   0.9800   1.4254   2.8385   1.8555   11.236   4.3875   15.890   5.1329 -4.653225 6.752580 
1 1 1   -4   30   34 o   32.126   2.4136   11.271   1.0259   13.440   1.8493   8.5678   2.3040   36.094   2.5618   28.157   4.0913 7.937012 4.827175 
1 1 1   -4   30   35 o   11.279   3.1865   0.2943   0.8958   1.9599   1.5514  -1.9814   2.1197   13.455   4.6875   9.1030   4.3177 4.351820 6.372961 
1 1 1   -4   30   36 o   18.769   3.9495   4.4045   1.1075   4.0858   1.9507   4.8230   2.5620   18.262   5.1302   19.275   6.0062 -1.013039 7.898929 
1 1 1   -4   30   37 o   22.374   3.5173   6.1489   1.0545   6.8075   1.7510   5.1517   2.6511   25.006   3.5012   19.742   6.1013 5.264893 7.034520 
1 1 1   -4   30   38 o   33.764   2.2379   12.106   1.0404   10.651   1.7848   14.140   2.4945   31.634   2.8211   35.894   3.4748 -4.259626 4.475763 
1 1 1   -4   31    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   31    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   31    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   31    4 o  101.309   2.2773  102.718   4.6141  102.718   4.6141  ?   ?   101.309   2.2773  ?   ?       ?      ? 
1 1 1   -4   31    5 o  120.542   1.8160  143.586   2.9731  134.424   5.0135  156.936   7.3052  115.897   2.1629  125.187   2.9177 -9.289673 3.631981 
1 1 1   -4   31    6 o   91.148   1.5589   76.616   1.8209   58.515   2.7494  112.109   5.3914   76.474   1.7976  105.822   2.5474 -29.34843 3.117773 
1 1 1   -4   31    7 o   73.814   1.4401   53.803   1.4718   48.664   2.5651   60.721   3.4529   69.738   1.8391   77.889   2.2166 -8.151237 2.880189 
1 1 1   -4   31    8 o  162.160   2.2655  252.137   4.8740  210.785   7.7568  322.050   13.114  145.087   2.6731  179.233   3.6585 -34.14568 4.531012 
1 1 1   -4   31    9 o   88.096   1.4759   78.195   1.7519   80.668   3.0044   74.736   4.2025   89.791   1.6730   86.400   2.4320 3.390419 2.951863 
1 1 1   -4   31   10 o   29.120   1.5599   8.4889   0.5527   8.4910   0.8417   8.4849   1.6097   29.133   1.4446   29.106   2.7653 0.2685547E-01 3.119863 
1 1 1   -4   31   11 o   57.024   1.2997   31.173   0.8796   28.628   1.2841   36.707   2.7924   53.497   1.2002   60.551   2.3059 -7.054516 2.599495 
1 1 1   -4   31   12 o  109.128   1.7527  118.302   2.3328  116.186   3.5389  122.395   6.8444  107.754   1.6421  110.501   3.0970 -2.747635 3.505411 
1 1 1   -4   31   13 o   70.737   1.5425   47.099   1.2407   42.400   1.7541   58.457   4.2394   65.099   1.3473   76.376   2.7753 -11.27719 3.085053 
1 1 1   -4   31   14 o   51.889   1.6391   26.590   1.0429   25.746   1.5821   28.222   3.0597   50.722   1.5596   53.056   2.8835 -2.334393 3.278205 
1 1 1   -4   31   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   31   16 o   50.478   1.4762   26.072   0.8779   27.138   1.3240   23.974   2.6051   52.074   1.2713   48.882   2.6647 3.192844 2.952388 
1 1 1   -4   31   17 o   17.977   2.8466   3.4885   0.6114   3.8984   0.8970   2.6112   1.9200   19.717   2.2747   16.236   5.2191 3.481100 5.693244 
1 1 1   -4   31   18 o   12.752   3.2996   1.2624   0.7102   1.5145   1.0414   0.7219   2.2333   12.288   3.8294   13.216   5.3745 -0.9280262 6.599188 
1 1 1   -4   31   19 o   46.998   1.6879   22.301   0.9002   22.505   1.3117   21.854   2.8692   47.407   1.3835   46.590   3.0793 0.8175468 3.375786 
1 1 1   -4   31   20 o   63.548   1.3211   40.455   1.1690   40.077   2.1166   40.922   2.6112   63.234   1.6736   63.861   2.0444 -0.6269951 2.642112 
1 1 1   -4   31   21 o   54.418   1.3083   29.001   0.9830   23.974   1.6835   36.056   2.3624   48.896   1.7215   59.939   1.9706 -11.04295 2.616648 
1 1 1   -4   31   22 o   12.724   3.0487   1.5193   0.6348   1.5329   1.0629   1.4991   1.5759   12.335   3.8736   13.113   4.7088 -0.7782946 6.097326 
1 1 1   -4   31   23 o   64.012   1.3146   41.243   1.1857   44.802   2.3531   37.629   2.3900   66.816   1.7609   61.209   1.9523 5.606815 2.629157 
1 1 1   -4   31   24 o   25.820   1.9402   6.7062   0.6930   6.5126   1.2257   6.9581   1.5944   25.422   2.4107   26.218   3.0406 -0.7959385 3.880303 
1 1 1   -4   31   25 o   13.243   3.0926   0.9095   0.8283  -1.3486   1.5299   3.5758   1.8063   8.2201   3.8276   18.265   4.8587 -10.04498 6.185277 
1 1 1   -4   31   26 o   10.015   2.9743   0.1702   0.7181   0.5007   1.3394  -0.2120   1.5483   10.303   4.1726   9.7280   4.2398 0.5749846 5.948631 
1 1 1   -4   31   27 o   48.890   1.5625   24.324   1.0620   26.014   1.9722   22.352   2.3009   50.800   1.9411   46.979   2.4489 3.821339 3.124909 
1 1 1   -4   31   28 o   65.799   1.5158   43.600   1.4047   49.398   3.0075   38.520   2.6358   69.882   2.1518   61.715   2.1354 8.166958 3.031565 
1 1 1   -4   31   29 o   22.099   2.9652   5.0934   0.8447   4.6449   1.3609   5.8276   2.2272   21.246   3.2027   22.952   4.9913 -1.705500 5.930473 
1 1 1   -4   31   30 o   21.855   2.9376   5.2976   0.8815   8.2852   1.8432   2.5590   1.6896   28.304   3.2561   15.406   4.8903 12.89746 5.875127 
1 1 1   -4   31   31 o   40.504   1.9363   16.934   1.0364   17.252   1.7265   16.457   2.5928   41.206   2.0949   39.801   3.2572 1.405090 3.872691 
1 1 1   -4   31   32 o   28.359   2.4272   8.4516   0.9730   8.6907   1.9415   8.2114   1.9507   28.785   3.3724   27.933   3.4918 0.8517342 4.854463 
1 1 1   -4   31   33 o   19.654   3.4443   4.3211   0.9042   3.7663   1.4684   5.2101   2.3531   18.363   4.1027   20.946   5.5336 -2.583193 6.888657 
1 1 1   -4   31   34 o   7.6836   2.5277  -1.6801   0.7258  -0.1260   1.2134  -3.9936   1.8063   8.4868   3.7256   6.8804   3.4172 1.606352 5.055437 
1 1 1   -4   31   35 o   31.738   2.5572   10.919   1.1246   14.036   2.3685   8.1009   2.1412   36.288   3.2635   27.188   3.9378 9.100376 5.114360 
1 1 1   -4   31   36 o   14.746   3.7081   2.4849   0.9608   2.0275   1.7172   3.0659   2.1811   13.582   4.9116   15.909   5.5566 -2.326619 7.416106 
1 1 1   -4   31   37 o   45.963   2.0587   22.575   1.2968   22.865   2.2886   22.195   2.9921   46.726   2.4490   45.201   3.3098 1.524666 4.117328 
1 1 1   -4   31   38 o   13.620   3.6760   2.0698   0.9793   2.2456   1.6650   1.8186   2.3777   13.750   4.8497   13.489   5.5255 0.2609930 7.351940 
1 1 1   -4   32    1 o  139.135   2.0231  200.574   3.4150  216.229   5.3330  172.702   9.4955  147.005   1.8139  131.265   3.6169 15.73993 4.046294 
1 1 1   -4   32    2 o   21.379   2.6573   4.7712   0.6931   5.0381   1.0967   4.3131   1.8831   22.434   2.4443   20.324   4.7192 2.109526 5.314691 
1 1 1   -4   32    3 f   88.224   1.3127   77.860   2.3163   77.860   2.3163  ?   ?    88.224   1.3127  ?   ?       ?      ? 
1 1 1   -4   32    4 o   99.805   1.3466   99.643   2.6880   99.643   2.6880  ?   ?    99.805   1.3466  ?   ?       ?      ? 
1 1 1   -4   32    5 o   71.174   1.2608   50.006   1.1896   47.484   1.9415   53.996   3.0720   68.896   1.4090   73.452   2.0912 -4.556541 2.521554 
1 1 1   -4   32    6 o  108.206   1.6415  116.409   2.3992  112.733   4.0458  121.765   5.8952  106.139   1.9059  110.272   2.6730 -4.132942 3.282902 
1 1 1   -4   32    7 o   27.159   1.3851   6.9607   0.4814   5.8245   0.7342   9.1238   1.3978   24.129   1.5214   30.190   2.3149 -6.061350 2.770156 
1 1 1   -4   32    8 o  181.499   2.4516  317.558   6.0346  254.733   9.9041  415.537   15.446  159.448   3.1058  203.550   3.7941 -44.10263 4.903190 
1 1 1   -4   32    9 o  104.551   1.9249  105.129   2.7421   79.543   4.5373  144.209   6.9304   89.124   2.5455  119.978   2.8882 -30.85400 3.849849 
1 1 1   -4   32   10 o  124.713   2.0583  153.916   3.5693  138.135   6.2884  174.631   8.2545  117.431   2.6775  131.994   3.1268 -14.56346 4.116548 
1 1 1   -4   32   11 o   15.437   2.7883   2.4527   0.5758   2.7494   0.8694   1.8708   1.7050   16.566   2.6239   14.309   4.9208 2.257854 5.576691 
1 1 1   -4   32   12 o  196.434   2.6501  386.320   6.9355  381.831   11.532  393.093   17.400  195.158   2.9546  197.711   4.4003 -2.552963 5.300232 
1 1 1   -4   32   13 f   90.384   1.7631   83.352   1.9636   86.974   3.0659   76.898   5.4620   93.218   1.6444   87.551   3.1193 5.667686 3.526262 
1 1 1   -4   32   14 f   19.495   3.6492   3.9444   1.3701   3.9444   1.3701  ?   ?    19.495   3.6492  ?   ?       ?      ? 
1 1 1   -4   32   15 o   58.861   1.4994   35.697   1.1509   39.352   1.9415   30.376   2.8262   62.695   1.5484   55.027   2.5680 7.668186 2.998715 
1 1 1   -4   32   16 o   20.029   2.6681   3.6693   0.6342   2.5528   0.9155   6.1870   2.0644   15.679   3.0275   24.380   4.3942 -8.701348 5.336150 
1 1 1   -4   32   17 o   66.857   1.6830   45.254   1.3743   46.154   2.1135   43.582   3.9291   67.884   1.5567   65.829   2.9843 2.054359 3.365916 
1 1 1   -4   32   18 o   33.533   1.6951   10.664   0.6896   9.3942   1.0138   13.366   2.1565   30.620   1.6554   36.445   2.9586 -5.825590 3.390230 
1 1 1   -4   32   19 o   20.105   2.8233   4.1569   0.7221   4.1042   1.1520   4.2455   1.9354   20.192   2.8526   20.018   4.8730 0.1739731 5.646526 
1 1 1   -4   32   20 o   70.103   1.5785   48.494   1.4081   46.120   2.1965   52.734   3.9229   67.830   1.6191   72.376   2.7101 -4.545143 3.156939 
1 1 1   -4   32   21 o   39.964   1.5348   15.833   0.8309   14.807   1.3947   17.344   2.0552   38.414   1.8153   41.514   2.4753 -3.100285 3.069590 
1 1 1   -4   32   22 o   30.946   1.8274   9.8204   0.7787   12.279   1.5483   7.3329   1.5667   34.943   2.2154   26.950   2.9068 7.993753 3.654781 
1 1 1   -4   32   23 o   23.212   2.3374   5.4786   0.7635   5.8276   1.4838   5.1087   1.5729   23.995   3.0918   22.428   3.5064 1.567053 4.674851 
1 1 1   -4   32   24 o   46.544   1.4476   20.922   0.8592   18.583   1.3210   25.273   2.4576   43.034   1.5348   50.054   2.4549 -7.020229 2.895218 
1 1 1   -4   32   25 o   38.198   1.9175   14.840   1.0009   15.231   1.7572   14.322   2.3255   38.858   2.2610   37.539   3.0975 1.319447 3.834906 
1 1 1   -4   32   26 f   26.100   2.5374   6.8823   0.9240   5.6248   1.6435   8.4971   2.1105   23.432   3.5070   28.768   3.6681 -5.335667 5.074852 
1 1 1   -4   32   27 o   17.039   3.3724   3.1177   0.8347   2.7187   1.4991   3.6188   1.8831   15.886   4.5086   18.192   5.0164 -2.306512 6.744752 
1 1 1   -4   32   28 o   28.139   2.4561   8.1697   0.9757   7.6063   1.8678   8.7859   2.0429   27.134   3.4418   29.145   3.5047 -2.011005 4.912159 
1 1 1   -4   32   29 f   12.656   3.1515   1.4041   0.6880   0.6666   1.1520   2.4975   1.7080   10.011   3.9360   15.301   4.9230 -5.289804 6.302999 
1 1 1   -4   32   30 f   35.668   2.1880   13.358   1.0467   14.469   1.8248   11.864   2.4545   37.657   2.4228   33.679   3.6440 3.978855 4.375986 
1 1 1   -4   32   31 o   18.061   3.0546   3.6497   0.7710   4.0059   1.4746   3.2594   1.6159   19.094   3.9909   17.027   4.6255 2.066793 6.109219 
1 1 1   -4   32   32 o   29.702   2.6248   9.4081   1.0446   9.5232   1.7756   9.2436   2.5375   30.259   2.9340   29.145   4.3531 1.114166 5.249573 
1 1 1   -4   32   33 o   24.758   2.4142   6.4658   0.8432   5.8091   1.6159   7.1823   1.7633   23.433   3.4479   26.083   3.3802 -2.650558 4.828439 
1 1 1   -4   32   34 o   12.939   3.2714   1.5008   0.8393   2.5590   1.4100  -0.0553   2.0736   14.949   4.4152   10.928   4.8284 4.020580 6.542773 
1 1 1   -4   32   35 o   17.157   4.0152   3.6437   1.1162   3.2010   1.9814   4.2148   2.5559   16.220   5.3068   18.094   6.0272 -1.874323 8.030495 
1 1 1   -4   32   36 o   28.194   2.6384   8.7418   1.0502   9.4618   2.1412   8.0486   2.0613   29.393   3.6423   26.994   3.8181 2.399351 5.276737 
1 1 1   -4   32   37 o   9.0046   2.8245  -0.4186   0.7568   0.5806   1.3916  -1.6097   1.6589   10.042   4.1819   7.9672   3.7976 2.074769 5.648913 
1 1 1   -4   33    1 o   37.047   1.6459   13.840   0.6048   13.953   0.8233   13.526   2.2794   37.349   1.1022   36.744   3.1018 0.6056519 3.291780 
1 1 1   -4   33    2 o  102.795   1.3866  105.707   2.8508  105.707   2.8508  ?   ?   102.795   1.3866  ?   ?       ?      ? 
1 1 1   -4   33    3 o  201.690   2.3266  407.218   9.3850  407.218   9.3850  ?   ?   201.690   2.3266  ?   ?       ?      ? 
1 1 1   -4   33    4 o  105.315   1.7720  110.982   3.7325  110.982   3.7325  ?   ?   105.315   1.7720  ?   ?       ?      ? 
1 1 1   -4   33    5 o  171.633   2.3205  290.167   5.4496  262.453   9.2467  329.942   13.271  161.870   2.8562  181.397   3.6580 -19.52676 4.641012 
1 1 1   -4   33    6 o  154.164   2.1841  227.518   4.4322  191.616   6.9888  289.760   12.116  138.332   2.5261  169.995   3.5636 -31.66319 4.368125 
1 1 1   -4   33    7 o   69.220   1.3254   47.708   1.1888   46.946   1.9077   48.968   3.1549   68.502   1.3924   69.937   2.2556 -1.434525 2.650744 
1 1 1   -4   33    8 o  112.559   1.8317  123.068   2.8180  101.729   4.7094  154.859   7.0164  100.795   2.3361  124.323   2.8219 -23.52856 3.663382 
1 1 1   -4   33    9 o   78.544   1.4256   60.248   1.4378   55.972   2.2487   67.830   3.9875   74.792   1.5033   82.296   2.4226 -7.503441 2.851157 
1 1 1   -4   33   10 o   83.327   1.6682   64.957   1.7835   52.301   2.7126   89.251   5.2070   72.283   1.8764   94.371   2.7588 -22.08763 3.336430 
1 1 1   -4   33   11 o   54.444   1.5480   29.152   1.0357   27.958   1.5698   31.466   3.0443   52.857   1.4849   56.031   2.7167 -3.173191 3.096029 
1 1 1   -4   33   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   33   13 o   42.608   1.6338   17.652   0.8050   16.721   1.1643   19.738   2.6081   40.873   1.4243   44.342   2.9409 -3.469532 3.267633 
1 1 1   -4   33   14 o   51.931   1.5154   28.546   0.9294   31.829   1.4438   22.616   2.6081   56.394   1.2801   47.467   2.7473 8.926796 3.030889 
1 1 1   -4   33   15 o   96.964   1.7513   93.810   2.0983   92.575   3.2225   96.117   6.0150   96.142   1.6759   97.785   3.0756 -1.643845 3.502574 
1 1 1   -4   33   16 o   84.949   1.8288   71.871   1.8620   70.634   2.7894   74.355   5.6003   83.968   1.6610   85.929   3.2586 -1.961090 3.657541 
1 1 1   -4   33   17 o   51.156   1.4810   25.464   0.9240   23.790   1.3824   28.840   2.7863   48.739   1.4182   53.572   2.6005 -4.832962 2.962070 
1 1 1   -4   33   18 o   48.396   1.6212   23.454   0.9676   23.295   1.4868   23.750   2.7709   48.218   1.5418   48.573   2.8523 -0.3548584 3.242370 
1 1 1   -4   33   19 o  103.696   1.8246  109.007   2.2442  110.666   3.3731  105.711   6.7062  105.075   1.6051  102.316   3.2772 2.758110 3.649127 
1 1 1   -4   33   20 o   65.042   1.8545   40.311   1.3217   37.085   1.8401   48.534   4.6909   60.826   1.5126   69.258   3.3865 -8.432590 3.709004 
1 1 1   -4   33   21 o   25.018   3.2223   7.9309   0.8388   10.018   1.2257   3.4068   2.6573   31.583   1.9405   18.452   6.1455 13.13110 6.444617 
1 1 1   -4   33   22 o   28.826   1.9904   8.4100   0.8053   8.6968   1.5237   8.0886   1.7080   29.369   2.5941   28.282   3.0196 1.086782 3.980839 
1 1 1   -4   33   23 o   60.004   1.4110   36.393   1.1758   38.004   2.1535   34.456   2.5897   61.513   1.7504   58.495   2.2136 3.017902 2.822043 
1 1 1   -4   33   24 o   33.734   2.0424   11.652   0.9351   12.313   1.6404   10.777   2.1750   34.934   2.3479   32.535   3.3425 2.398983 4.084782 
1 1 1   -4   33   25 o   39.522   1.6166   15.638   0.8906   14.402   1.5882   17.215   2.0275   37.790   2.1014   41.254   2.4573 -3.464020 3.233299 
1 1 1   -4   33   26 o   48.275   1.5665   23.560   1.0632   23.479   1.9999   23.651   2.2702   48.220   2.0737   48.330   2.3486 -0.1101761 3.133094 
1 1 1   -4   33   27 o   32.469   2.1914   10.762   1.0011   9.3020   1.8708   12.442   2.1535   30.111   3.1066   34.828   3.0916 -4.716909 4.382806 
1 1 1   -4   33   28 o   59.648   1.5649   36.313   1.3074   40.117   2.5344   32.259   2.7003   62.968   2.0124   56.328   2.3969 6.640011 3.129713 
1 1 1   -4   33   29 o   13.075   3.4434   1.2097   0.8230   0.1290   1.3087   3.0413   2.2180   9.3803   3.9878   16.771   5.6146 -7.390373 6.886712 
1 1 1   -4   33   30 o   22.894   2.5489   5.5876   0.7897   5.7815   1.4469   5.3545   1.7388   23.629   3.0617   22.159   4.0759 1.470051 5.097777 
1 1 1   -4   33   31 o   9.8669   3.0747  -0.3216   0.8349   0.3840   1.3763  -1.4100   2.1228   9.9639   4.1547   9.7699   4.5335 0.1939631 6.149332 
1 1 1   -4   33   32 o   47.396   1.8433   23.167   1.2344   22.106   2.3900   24.299   2.5528   46.289   2.5816   48.502   2.6317 -2.212975 3.686520 
1 1 1   -4   33   33 o   28.628   2.5648   8.4464   0.9680   7.1547   1.5360   10.648   2.6173   26.126   2.9396   31.131   4.2037 -5.005724 5.129598 
1 1 1   -4   33   34 o   14.263   3.3536   2.2446   0.8308   3.0812   1.5759   1.3117   1.7572   16.220   4.6288   12.306   4.8539 3.913807 6.707185 
1 1 1   -4   33   35 o   32.979   2.6165   12.129   1.1441   13.354   1.9937   10.479   2.6849   35.585   2.8014   30.373   4.4200 5.212160 5.232981 
1 1 1   -4   33   36 o   11.464   3.4813   0.3193   0.9347  -0.9247   1.4715   2.4852   2.5620   8.0963   3.7637   14.832   5.8577 -6.735991 6.962584 
1 1 1   -4   33   37 o   21.474   3.5684   5.6407   1.0088   5.0258   1.6343   6.6324   2.6358   20.723   4.0888   22.226   5.8495 -1.503073 7.136894 
1 1 1   -4   34    1 o   31.482   2.1287   10.764   0.6535   11.741   0.9093   8.2698   2.3224   34.259   1.3271   28.706   4.0452 5.552843 4.257339 
1 1 1   -4   34    2 o  141.848   1.5398  201.314   4.3684  201.314   4.3684  ?   ?   141.848   1.5398  ?   ?       ?      ? 
1 1 1   -4   34    3 o   66.954   1.0186   44.839   1.3640   44.839   1.3640  ?   ?    66.954   1.0186  ?   ?       ?      ? 
1 1 1   -4   34    4 o   62.848   1.0754   39.509   1.3517   39.509   1.3517  ?   ?    62.848   1.0754  ?   ?       ?      ? 
1 1 1   -4   34    5 o   37.798   1.1013   14.291   0.8325   14.291   0.8325  ?   ?    37.798   1.1013  ?   ?       ?      ? 
1 1 1   -4   34    6 o  152.985   2.0723  232.596   4.3113  222.692   7.3298  246.743   10.469  149.113   2.4578  156.857   3.3372 -7.743576 4.144615 
1 1 1   -4   34    7 f   99.915   1.7551   95.761   2.3350   79.685   3.7325  122.622   6.2362   89.213   2.0919  110.616   2.8188 -21.40241 3.510245 
1 1 1   -4   34    8 o  213.560   2.7407  453.725   7.8430  435.615   13.034  481.084   19.692  208.421   3.1270  218.699   4.5020 -10.27824 5.481384 
1 1 1   -4   34    9 o   98.125   1.5835   95.060   1.9662   91.441   3.0597  101.566   5.5019   95.587   1.6005  100.663   2.7328 -5.076569 3.167019 
1 1 1   -4   34   10 o   63.583   1.6596   40.467   2.1105   40.467   2.1105  ?   ?    63.583   1.6596  ?   ?       ?      ? 
1 1 1   -4   34   11 o   65.814   1.9838   43.386   2.6112   43.386   2.6112  ?   ?    65.814   1.9838  ?   ?       ?      ? 
1 1 1   -4   34   12 o   46.244   1.4627   20.561   0.8196   18.794   1.2134   24.238   2.5252   43.332   1.4001   49.155   2.5686 -5.822872 2.925404 
1 1 1   -4   34   13 o   63.471   1.4909   38.935   1.1403   36.050   1.6865   44.959   3.5205   60.011   1.4052   66.932   2.6299 -6.920876 2.981781 
1 1 1   -4   34   14 o   28.270   2.0607   8.2965   0.7005   8.8904   1.0844   7.2131   1.9784   29.788   1.8202   26.751   3.6977 3.036680 4.121406 
1 1 1   -4   34   15 o   82.010   1.6999   68.099   1.7375   69.562   2.7187   65.507   4.8138   83.328   1.6313   80.691   2.9829 2.636902 3.399811 
1 1 1   -4   34   16 o   80.733   1.7584   64.752   1.6574   63.440   2.4361   67.544   5.1855   79.581   1.5306   81.886   3.1663 -2.304764 3.516850 
1 1 1   -4   34   17 o   47.648   1.7620   22.337   0.9557   21.547   1.3763   24.134   3.1273   46.377   1.4838   48.920   3.1963 -2.543350 3.523946 
1 1 1   -4   34   18 o   46.756   1.7170   21.561   0.9235   20.850   1.3394   23.141   2.9737   45.616   1.4681   47.895   3.1044 -2.278294 3.434043 
1 1 1   -4   34   19 o   10.413   3.2154  -0.5896   0.7261  -1.4653   1.0383   1.4469   2.4146   6.1529   2.9498   14.673   5.7143 -8.519985 6.430745 
1 1 1   -4   34   20 o   23.008   2.7369   4.7520   0.7772   2.7187   1.1366   9.1484   2.4576   16.056   3.6251   29.960   4.1014 -13.90403 5.473860 
1 1 1   -4   34   21 o   21.390   3.1620   4.0698   0.7785   2.5590   1.0875   7.8766   2.7402   15.575   3.5663   27.205   5.2226 -11.63034 6.324084 
1 1 1   -4   34   22 o   38.713   2.6670   16.233   1.0399   17.455   1.4623   13.225   3.6004   41.689   1.7538   35.736   5.0375 5.953865 5.334079 
1 1 1   -4   34   23 o   22.011   2.7305   5.1754   0.7882   5.8767   1.3947   4.2639   1.8125   24.084   2.8954   19.937   4.6302 4.147078 5.460958 
1 1 1   -4   34   24 f   39.970   1.6349   16.318   0.9078   18.414   1.7295   14.002   1.9108   42.748   2.0229   37.192   2.5688 5.556824 3.269735 
1 1 1   -4   34   25 o   33.996   1.7620   11.720   0.8463   12.349   1.6988   11.096   1.6865   34.916   2.4327   33.076   2.5495 1.840073 3.523943 
1 1 1   -4   34   26 f   46.911   1.6825   22.464   1.0784   23.326   1.9016   21.335   2.4914   48.059   1.9784   45.763   2.7221 2.296452 3.365049 
1 1 1   -4   34   27 o   42.500   1.7521   18.239   1.0443   16.512   1.9016   20.343   2.3163   40.319   2.3581   44.681   2.5921 -4.361336 3.504223 
1 1 1   -4   34   28 o   20.503   3.0917   4.6070   0.8672   4.5834   1.6681   4.6326   1.8063   20.504   4.2124   20.502   4.5266 0.2248764E-02 6.183356 
1 1 1   -4   34   29 o   25.342   2.5621   6.9838   0.8238   7.7629   1.4100   5.8890   1.9814   27.540   2.5600   23.144   4.4389 4.395407 5.124226 
1 1 1   -4   34   30 o   16.461   3.3737   3.0150   0.8986   4.1103   1.4469   1.2196   2.3716   19.382   3.8696   13.540   5.5276 5.842292 6.747446 
1 1 1   -4   34   31 o   18.702   3.1748   3.9855   0.8222   4.2301   1.4746   3.6772   1.8586   19.580   3.9038   17.824   5.0077 1.756521 6.349555 
1 1 1   -4   34   32 o   29.419   2.8368   9.3680   1.1485   9.4433   2.0429   9.2713   2.6235   29.857   3.4211   28.981   4.5262 0.8760090 5.673689 
1 1 1   -4   34   33 o   10.529   3.2068  -0.0971   0.9182  -1.4316   1.9016   1.1489   1.7756   8.9790   4.2077   12.080   4.8404 -3.100603 6.413613 
1 1 1   -4   34   34 o   20.086   3.5372   4.8888   0.9621   4.9091   1.5698   4.8568   2.4852   20.806   3.9161   19.366   5.8917 1.440048 7.074464 
1 1 1   -4   34   35 o   11.455   3.3872   0.8023   0.9208   0.5345   1.9937   1.0322   1.7111   11.335   4.8735   11.576   4.7054 -0.2407169 6.774354 
1 1 1   -4   34   36 o   12.679   3.5445   1.4095   0.9240   0.4424   1.5759   2.7802   2.2333   10.226   4.3626   15.132   5.5876 -4.905663 7.088987 
1 1 1   -4   35    1 o   10.051   3.1508  -0.4661   0.7951  -0.7188   1.2472  -0.0215   2.1934   8.0013   3.6253   12.102   5.1543 -4.100327 6.301536 
1 1 1   -4   35    2 o  104.471   1.5467  109.213   3.2317  109.213   3.2317  ?   ?   104.471   1.5467  ?   ?       ?      ? 
1 1 1   -4   35    3 o  220.759   2.1590  487.968   9.5324  487.968   9.5324  ?   ?   220.759   2.1590  ?   ?       ?      ? 
1 1 1   -4   35    4 o  143.866   1.6154  207.126   4.6479  207.126   4.6479  ?   ?   143.866   1.6154  ?   ?       ?      ? 
1 1 1   -4   35    5 o   57.429   1.1233   32.993   1.2902   32.993   1.2902  ?   ?    57.429   1.1233  ?   ?       ?      ? 
1 1 1   -4   35    6 o   51.080   1.2698   26.858   0.8549   29.958   1.4684   22.539   2.0459   54.719   1.3418   47.442   2.1563 7.277119 2.539660 
1 1 1   -4   35    7 o  170.865   2.2023  281.109   4.6537  254.641   6.9888  333.859   13.928  159.449   2.1915  182.281   3.8206 -22.83247 4.404514 
1 1 1   -4   35    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   35    9 o  115.552   2.0099  133.749   4.6449  133.749   4.6449  ?   ?   115.552   2.0099  ?   ?       ?      ? 
1 1 1   -4   35   10 o   28.617   1.8618   9.3988   0.5820   11.741   0.9155   5.3115   1.5974   34.251   1.3364   22.982   3.4754 11.26921 3.723510 
1 1 1   -4   35   11 o   18.463   2.4981   3.2342   0.5639   2.4330   0.8417   4.8599   1.7080   15.321   2.8533   21.605   4.1012 -6.283875 4.996168 
1 1 1   -4   35   12 o   32.169   1.6263   10.804   0.6483   11.950   1.0414   8.9149   1.7172   34.547   1.5072   29.790   2.8822 4.756998 3.252507 
1 1 1   -4   35   13 o   16.968   2.7954   2.8522   0.5757   2.6726   0.8417   3.2410   1.8217   16.314   2.5798   17.622   4.9600 -1.308247 5.590754 
1 1 1   -4   35   14 o   78.286   1.6256   62.752   1.5817   65.931   2.4945   57.244   4.3223   81.130   1.5373   75.441   2.8647 5.689186 3.251116 
1 1 1   -4   35   15 o  131.839   2.0660  178.760   3.3151  187.650   5.1395  162.607   9.3389  136.804   1.8784  126.875   3.6804 9.929878 4.131996 
1 1 1   -4   35   16 o   67.454   1.6655   46.034   1.3721   46.762   2.1074   44.676   3.9322   68.314   1.5424   66.595   2.9523 1.719307 3.330952 
1 1 1   -4   35   17 o   29.020   2.1158   8.7840   0.7478   9.4894   1.1735   7.5448   2.0613   30.753   1.9079   27.288   3.7770 3.465086 4.231518 
1 1 1   -4   35   18 o   25.610   2.4547   7.1732   0.6517   7.8520   0.9523   5.7016   2.0644   27.979   1.7018   23.241   4.6051 4.738670 4.909468 
1 1 1   -4   35   19 o   39.858   2.0130   16.102   0.9119   16.220   1.3302   15.845   2.9000   40.212   1.6540   39.504   3.6705 0.7076759 4.025923 
1 1 1   -4   35   20 o   58.521   1.6298   33.574   1.1619   31.669   1.7418   37.389   3.4898   56.194   1.5498   60.847   2.8677 -4.652435 3.259687 
1 1 1   -4   35   21 o   34.942   2.8967   14.441   1.0139   17.495   1.5360   8.5094   2.9829   41.729   1.8405   28.155   5.4933 13.57418 5.793457 
1 1 1   -4   35   22 o   23.568   3.3899   5.7030   0.8601   5.4927   1.2012   6.2331   3.0290   23.318   2.5756   23.819   6.2716 -0.5012398 6.779854 
1 1 1   -4   35   23 o   48.909   2.0361   25.550   1.1935   28.560   1.8801   20.315   3.2686   53.290   1.7640   44.527   3.6704 8.763393 4.072240 
1 1 1   -4   35   24 o   17.759   3.0794   3.1247   0.7234   1.9753   1.1274   5.1825   2.0183   13.661   3.9205   21.857   4.7499 -8.196199 6.158893 
1 1 1   -4   35   25 o   35.011   2.0857   12.387   0.9962   11.692   1.6988   13.372   2.4084   33.937   2.5029   36.085   3.3372 -2.147942 4.171450 
1 1 1   -4   35   26 o   27.519   2.5131   7.4649   0.9307   4.7616   1.5268   11.686   2.3839   21.443   3.5602   33.596   3.5479 -12.15308 5.026153 
1 1 1   -4   35   27 o   56.347   1.6168   32.162   1.2349   31.657   2.1074   32.877   2.9829   55.959   1.8830   56.735   2.6288 -0.7766914 3.233598 
1 1 1   -4   35   28 o   39.547   1.8889   15.926   1.0461   14.807   1.9016   17.295   2.3255   38.071   2.4974   41.022   2.8345 -2.950142 3.777718 
1 1 1   -4   35   29 o   24.419   3.0139   6.7239   0.9206   7.5755   1.5360   5.4497   2.2979   27.091   2.8349   21.748   5.3196 5.343102 6.027826 
1 1 1   -4   35   30 o   20.912   2.6369   4.6839   0.7616   4.1288   1.4193   5.3268   1.6435   19.418   3.7898   22.406   3.6675 -2.988741 5.273815 
1 1 1   -4   35   31 o   11.599   3.4666   0.5682   0.9273   0.5622   1.5176   0.5775   2.3839   10.630   4.3932   12.567   5.3636 -1.936824 6.933205 
1 1 1   -4   35   32 o   13.880   3.3342   1.5627   0.9466  -0.8202   1.9292   3.8584   1.8586   9.7019   4.4289   18.059   4.9852 -8.357049 6.668450 
1 1 1   -4   35   33 o   12.787   3.8019   0.8030   1.1561  -0.4424   2.0183   2.4730   2.7064   10.273   4.6354   15.301   6.0275 -5.027855 7.603788 
1 1 1   -4   35   34 o   24.417   3.0675   6.8136   0.9860   6.8936   1.6988   6.7031   2.3501   25.299   3.3574   23.536   5.1348 1.763771 6.135004 
1 1 1   -4   35   35 o   17.891   4.1186   4.1459   1.1643   3.6741   1.9907   4.8107   2.8047   17.054   5.2903   18.728   6.3138 -1.674301 8.237128 
1 1 1   -4   35   36 o   18.383   3.7315   4.2910   0.9733   4.0397   1.5452   4.7186   2.6296   18.374   4.2805   18.393   6.1135 -0.1899529E-01 7.463038 
1 1 1   -4   36    1 o  134.328   2.0758  185.006   3.2994  193.229   4.9981  169.037   9.7075  138.934   1.7987  129.722   3.7417 9.212540 4.151572 
1 1 1   -4   36    2 o  206.327   2.1537  426.353   8.8873  426.353   8.8873  ?   ?   206.327   2.1537  ?   ?       ?      ? 
1 1 1   -4   36    3 o   47.052   1.3515   22.152   1.2718   22.152   1.2718  ?   ?    47.052   1.3515  ?   ?       ?      ? 
1 1 1   -4   36    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   36    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   36    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   36    7 o   56.762   1.4827   31.352   1.1493   26.315   1.9200   38.864   2.8631   51.258   1.8729   62.267   2.2990 -11.00961 2.965350 
1 1 1   -4   36    8 o   74.104   1.3471   54.147   1.2490   52.021   1.9231   58.085   3.5635   72.095   1.3337   76.114   2.3409 -4.018845 2.694187 
1 1 1   -4   36    9 o  101.985   1.5863  104.655   2.0817  105.812   3.3454  102.749   5.5112  102.796   1.6272  101.175   2.7236 1.620850 3.172647 
1 1 1   -4   36   10 o  104.769   1.6963  108.197   2.1710  104.033   3.2778  116.364   6.4297  101.925   1.6079  107.613   2.9874 -5.687546 3.392660 
1 1 1   -4   36   11 o   80.112   1.5580   65.895   1.5363   69.645   2.4084   59.290   4.2424   83.401   1.4439   76.823   2.7612 6.578224 3.115908 
1 1 1   -4   36   12 o   42.794   1.5637   17.426   0.7973   15.643   1.1612   21.332   2.5436   39.521   1.4691   46.066   2.7608 -6.544704 3.127362 
1 1 1   -4   36   13 o   59.339   1.5525   37.179   1.1067   41.500   1.7418   29.651   3.0351   64.378   1.3528   54.300   2.7948 10.07808 3.105005 
1 1 1   -4   36   14 o   34.686   1.7892   12.024   0.7274   11.898   1.0752   12.288   2.2487   34.460   1.5601   34.912   3.2205 -0.4517212 3.578491 
1 1 1   -4   36   15 o   79.607   1.6136   63.908   1.5649   64.460   2.3931   62.865   4.5220   80.209   1.4918   79.005   2.8618 1.203537 3.227297 
1 1 1   -4   36   16 o   31.540   2.2191   9.4229   0.7302   8.6692   0.9923   11.523   2.7648   29.404   1.6873   33.677   4.1049 -4.273403 4.438112 
1 1 1   -4   36   17 o   28.234   2.4494   7.8908   0.7885   7.5878   1.1366   8.5770   2.5743   27.484   2.0679   28.984   4.4410 -1.500269 4.898817 
1 1 1   -4   36   18 o   96.736   1.7907   92.561   2.0300   89.438   2.9798   99.235   6.3683   94.438   1.5777   99.034   3.2152 -4.596214 3.581411 
1 1 1   -4   36   19 o   27.126   2.5395   7.1806   0.8049   6.6570   1.1674   8.3435   2.5928   25.721   2.2693   28.531   4.5438 -2.809479 5.078980 
1 1 1   -4   36   20 o   22.033   3.2329   5.1628   0.7709   5.3023   1.0844   4.8200   2.6665   22.938   2.3638   21.128   6.0183 1.809410 6.465901 
1 1 1   -4   36   21 o   45.930   1.9220   21.031   1.0893   20.327   1.6620   22.370   3.1611   44.969   1.8479   46.891   3.3707 -1.922745 3.843961 
1 1 1   -4   36   22 f   21.607   3.3783   4.5997   0.8084   4.0888   1.1213   5.9197   2.8969   20.080   2.7920   23.133   6.1528 -3.053255 6.756632 
1 1 1   -4   36   23 o   26.997   3.3300   7.1337   0.9983   6.1102   1.4100   9.6154   3.4191   24.510   2.8764   29.483   6.0068 -4.972420 6.660035 
1 1 1   -4   36   24 o   24.107   3.7128   7.0536   1.0250   8.3896   1.4561   3.8769   3.4621   28.748   2.5326   19.467   6.9804 9.280813 7.425600 
1 1 1   -4   36   25 o   21.549   2.6505   4.7989   0.7787   3.7478   1.3670   6.1901   1.8094   18.681   3.7909   24.417   3.7053 -5.735170 5.300938 
1 1 1   -4   36   26 o   34.990   1.8100   12.444   0.8877   11.975   1.6312   13.004   1.9476   34.316   2.3768   35.665   2.7305 -1.349522 3.620036 
1 1 1   -4   36   27 f   37.765   1.7323   14.521   0.9229   13.812   1.7541   15.308   1.9476   36.814   2.3824   38.715   2.5154 -1.900951 3.464512 
1 1 1   -4   36   28 o   15.439   3.6297   2.5603   0.9226   2.2241   1.7265   2.9460   1.9814   14.546   4.9536   16.333   5.3068 -1.786657 7.259486 
1 1 1   -4   36   29 o   25.515   3.1572   6.9017   1.0811   4.6848   1.8155   10.165   2.6726   20.392   4.5660   30.638   4.3616 -10.24604 6.314450 
1 1 1   -4   36   30 o   17.858   3.3248   3.6581   0.9581   5.1610   1.5176   1.0844   2.5989   22.103   3.4329   13.613   5.6949 8.490368 6.649556 
1 1 1   -4   36   31 o   24.161   2.4235   6.1657   0.8176   5.7262   1.4715   6.7154   1.8401   23.309   3.1565   25.013   3.6783 -1.704823 4.847017 
1 1 1   -4   36   32 o   35.227   2.2868   12.836   1.0717   11.376   1.7357   15.194   2.8017   33.040   2.6266   37.413   3.7442 -4.373371 4.573653 
1 1 1   -4   36   33 f   41.715   2.0459   18.674   1.1789   23.086   2.3624   14.279   2.3531   46.988   2.5138   36.441   3.2287 10.54730 4.091886 
1 1 1   -4   36   34 o   21.938   3.4493   5.9574   1.0238   6.7830   1.7234   4.7493   2.5221   24.934   3.4559   18.943   5.9705 5.991079 6.898596 
1 1 1   -4   36   35 o   47.474   2.0118   24.052   1.3402   24.413   2.5221   23.642   2.8600   48.075   2.6231   46.872   3.0509 1.203773 4.023504 
1 1 1   -4   37    1 o   70.138   1.1716   49.223   1.6435   49.223   1.6435  ?   ?    70.138   1.1716  ?   ?       ?      ? 
1 1 1   -4   37    2 o   84.520   1.3157   71.492   2.2241   71.492   2.2241  ?   ?    84.520   1.3157  ?   ?       ?      ? 
1 1 1   -4   37    3 o   6.9108   2.9925  -0.1106   0.7619  -0.1106   0.7619  ?   ?    6.9108   2.9925  ?   ?       ?      ? 
1 1 1   -4   37    4 o  114.996   1.4519  132.372   3.3393  132.372   3.3393  ?   ?   114.996   1.4519  ?   ?       ?      ? 
1 1 1   -4   37    5 o   58.591   1.1325   34.351   1.3271   34.351   1.3271  ?   ?    58.591   1.1325  ?   ?       ?      ? 
1 1 1   -4   37    6 o   79.509   1.1842   63.262   1.8831   63.262   1.8831  ?   ?    79.509   1.1842  ?   ?       ?      ? 
1 1 1   -4   37    7 o   8.8153   2.6375   0.0518   0.5097  -0.2365   0.7926   0.5714   1.4285   6.7963   2.9963   10.834   4.3415 -4.037970 5.275061 
1 1 1   -4   37    8 o   36.249   1.5234   12.285   0.6806   10.359   1.0045   16.331   2.1105   32.163   1.5616   40.334   2.6162 -8.171162 3.046845 
1 1 1   -4   37    9 o   33.844   1.5965   11.774   0.6463   12.380   0.9892   10.632   1.8647   35.164   1.4065   32.525   2.8666 2.639210 3.193059 
1 1 1   -4   37   10 o   52.363   1.3712   27.370   0.8906   27.083   1.3732   27.900   2.5344   52.010   1.3201   52.716   2.4038 -0.7062263 2.742442 
1 1 1   -4   37   11 o   19.965   2.6336   4.0632   0.5828   3.9967   0.8387   4.2148   1.9108   19.960   2.1008   19.969   4.8301 -0.8789063E-02 5.267216 
1 1 1   -4   37   12 o   27.466   2.1942   7.6219   0.7004   7.6646   1.0353   7.5325   2.1658   27.648   1.8722   27.283   3.9691 0.3653870 4.388464 
1 1 1   -4   37   13 o   22.083   2.6011   4.2416   0.6973   2.0183   1.0045   9.2866   2.2794   13.872   3.5929   30.295   3.7621 -16.42254 5.202130 
1 1 1   -4   37   14 o   55.667   1.6730   30.959   1.0914   30.612   1.6128   31.685   3.3761   55.275   1.4589   56.059   3.0112 -0.7841606 3.345990 
1 1 1   -4   37   15 o   32.871   2.0479   10.605   0.7872   10.082   1.1489   11.741   2.5006   31.701   1.8121   34.040   3.6731 -2.338409 4.095748 
1 1 1   -4   37   16 o   64.859   1.5794   40.115   1.1884   36.403   1.7050   48.654   3.9229   60.269   1.4145   69.449   2.8243 -9.180164 3.158726 
1 1 1   -4   37   17 f   41.884   1.7329   17.605   0.8761   17.483   1.3240   17.845   2.5897   41.752   1.5856   42.016   3.0818 -0.2637634 3.465750 
1 1 1   -4   37   18 o   41.301   1.8858   16.678   0.9635   15.464   1.4561   19.053   2.8477   39.241   1.8553   43.361   3.2838 -4.119419 3.771674 
1 1 1   -4   37   19 o   64.427   1.7225   42.024   1.3155   42.366   1.9722   41.340   3.9506   64.984   1.5175   63.869   3.0927 1.115276 3.444950 
1 1 1   -4   37   20 o   17.502   3.7891   2.5378   0.8094   1.3548   1.0936   5.9075   3.1150   11.807   3.9425   23.198   6.4719 -11.39053 7.578244 
1 1 1   -4   37   21 o   27.442   3.6830   8.7011   1.0368   9.6399   1.4653   6.4297   3.5451   30.892   2.3717   23.992   6.9737 6.899691 7.365973 
1 1 1   -4   37   22 o   41.749   2.5521   18.981   1.2143   21.135   1.8493   14.862   3.5359   45.783   2.0197   37.716   4.6875 8.067406 5.104119 
1 1 1   -4   37   23 o   17.549   3.6607   3.2316   0.9098   3.8738   1.2687   1.6036   3.2164   19.145   3.4384   15.952   6.4638 3.192814 7.321404 
1 1 1   -4   37   24 o   31.838   3.6087   13.338   1.0561   16.322   1.5114   6.4205   3.5051   40.205   1.8797   23.472   6.9683 16.73213 7.217382 
1 1 1   -4   37   25 o   11.556   3.6349   0.0533   0.8848   0.2796   1.1889  -0.6052   3.4591   9.3074   3.8700   13.806   6.1541 -4.498076 7.269787 
1 1 1   -4   37   26 o   36.092   2.6240   13.358   1.0316   12.979   1.4592   14.273   3.5205   35.782   2.0390   36.402   4.8356 -0.6196861 5.247914 
1 1 1   -4   37   27 o   21.352   3.5696   5.1934   1.0484   5.5726   1.8493   4.6971   2.4207   22.559   4.2545   20.145   5.7330 2.414766 7.139205 
1 1 1   -4   37   28 o   25.670   2.5386   7.1609   0.8596   8.1654   1.5729   5.9505   1.8954   28.110   2.7977   23.229   4.2369 4.881100 5.077237 
1 1 1   -4   37   29 o   26.232   2.4378   7.2346   0.8968   6.7277   1.6404   7.8459   1.9784   25.306   3.2412   27.158   3.6424 -1.851177 4.875654 
1 1 1   -4   37   30 o   34.769   2.1903   12.785   1.0064   13.277   1.6927   12.064   2.4822   35.940   2.3549   33.598   3.6939 2.341511 4.380688 
1 1 1   -4   37   31 o   14.280   3.5940   2.1780   0.8684   2.1443   1.3701   2.2364   2.3716   13.812   4.4057   14.747   5.6796 -0.9349117 7.188072 
1 1 1   -4   37   32 o   24.814   3.1362   7.0817   1.0705   8.0609   2.1565   6.1163   2.1258   26.953   4.0006   22.675   4.8310 4.277584 6.272418 
1 1 1   -4   37   33 o   15.429   4.0890   2.4672   1.1917   0.9093   1.9999   4.7647   2.9491   11.946   4.9965   18.913   6.4742 -6.966372 8.178063 
1 1 1   -4   37   34 o   35.236   2.3705   13.499   1.1716   13.167   2.1719   13.889   2.5436   34.971   3.1053   35.501   3.5824 -0.5303650 4.740962 
1 1 1   -4   37   35 o   11.862   3.7278   0.3876   1.2001  -0.5929   2.0367   1.7940   2.9215   9.8551   4.5204   13.868   5.9288 -4.012764 7.455542 
1 1 1   -4   38    1 o   91.576   1.3603   83.942   2.4914   83.942   2.4914  ?   ?    91.576   1.3603  ?   ?       ?      ? 
1 1 1   -4   38    2 o   30.074   1.0777   9.0501   0.6482   9.0501   0.6482  ?   ?    30.074   1.0777  ?   ?       ?      ? 
1 1 1   -4   38    3 o   60.690   1.1136   36.858   1.3517   36.858   1.3517  ?   ?    60.690   1.1136  ?   ?       ?      ? 
1 1 1   -4   38    4 o   35.543   1.1063   12.641   0.7864   12.641   0.7864  ?   ?    35.543   1.1063  ?   ?       ?      ? 
1 1 1   -4   38    5 o   57.976   1.0809   33.635   1.2534   33.635   1.2534  ?   ?    57.976   1.0809  ?   ?       ?      ? 
1 1 1   -4   38    6 f   68.304   1.1356   46.691   1.5514   46.691   1.5514  ?   ?    68.304   1.1356  ?   ?       ?      ? 
1 1 1   -4   38    7 o   20.012   2.5579   4.2422   0.6038   4.5189   0.9277   3.7263   1.7295   21.224   2.1856   18.800   4.6254 2.424238 5.115763 
1 1 1   -4   38    8 o   33.060   1.5671   10.619   0.6227   9.9256   0.9216   12.064   1.9200   31.481   1.4637   34.640   2.7714 -3.158371 3.134178 
1 1 1   -4   38    9 o   57.717   1.3058   31.894   0.8885   29.178   1.2902   37.902   2.8539   53.989   1.1949   61.445   2.3223 -7.456654 2.611682 
1 1 1   -4   38   10 o   26.299   2.0877   6.6424   0.6082   6.1747   0.8540   7.7998   2.1135   24.821   1.7203   27.776   3.8046 -2.954878 4.175476 
1 1 1   -4   38   11 o   38.741   1.5942   15.253   0.7345   15.621   1.1090   14.531   2.1750   39.491   1.4041   37.991   2.8625 1.500843 3.188338 
1 1 1   -4   38   12 f   15.106   2.7652   2.4421   0.5858   3.2410   0.8356   0.5683   1.9599   17.960   2.3263   12.253   5.0174 5.706588 5.530497 
1 1 1   -4   38   13 o   16.247   3.1393   2.6099   0.6304   2.4668   0.8940   2.9522   2.1381   15.382   3.0133   17.113   5.5082 -1.730959 6.278577 
1 1 1   -4   38   14 o   28.366   2.1501   7.7106   0.7216   6.9489   1.0476   9.3972   2.3194   26.307   1.9910   30.426   3.8114 -4.119680 4.300154 
1 1 1   -4   38   15 o   79.322   1.7377   61.501   1.5286   58.743   2.1627   68.149   5.2132   76.557   1.4125   82.086   3.1755 -5.528145 3.475420 
1 1 1   -4   38   16 o   36.429   1.7352   13.731   0.7908   14.746   1.2657   12.042   2.1074   38.340   1.6506   34.517   3.0526 3.822517 3.470310 
1 1 1   -4   38   17 o   41.510   2.0039   18.140   0.9058   19.277   1.3148   15.621   2.9123   43.842   1.4995   39.178   3.7167 4.664368 4.007801 
1 1 1   -4   38   18 o   38.204   2.1833   14.694   0.9155   14.546   1.3025   15.044   3.0812   38.060   1.7112   38.348   4.0174 -0.2883377 4.366652 
1 1 1   -4   38   19 o   35.830   2.0491   13.591   0.8397   14.690   1.2626   11.409   2.5068   38.247   1.6506   33.414   3.7511 4.833267 4.098187 
1 1 1   -4   38   20 o   12.849   3.4124   1.1889   0.7963   1.7111   1.1612   0.0492   2.5344   12.917   4.0473   12.782   5.4951 0.1352367 6.824711 
1 1 1   -4   38   21 o   9.5114   3.1363  -1.0775   0.8463  -0.5745   1.2227  -2.2088   2.7494   8.0148   3.6126   11.008   5.1278 -2.993271 6.272578 
1 1 1   -4   38   22 o   14.949   3.6929   1.5380   0.7495   0.4055   1.0045   4.8660   2.9522   8.9986   3.6262   20.900   6.4342 -11.90101 7.385733 
1 1 1   -4   38   23 o   25.562   4.0376   8.0941   1.0763   9.2621   1.4408   4.6449   4.2547   30.200   2.3854   20.923   7.7148 9.276642 8.075117 
1 1 1   -4   38   24 o   35.123   2.7608   13.374   1.0724   14.248   1.5790   11.523   3.3423   37.508   2.1049   32.738   5.1047 4.769741 5.521651 
1 1 1   -4   38   25 o   40.451   2.4795   16.947   1.0008   16.878   1.3670   17.136   3.7355   40.897   1.6713   40.004   4.6690 0.8933220 4.959088 
1 1 1   -4   38   26 o   18.666   4.1990   3.1566   1.0392   1.4131   1.4438   7.6339   3.7079   12.349   4.4999   24.983   7.0907 -12.63444 8.397992 
1 1 1   -4   38   27 o   13.315   4.1289   0.4748   0.7912  -0.3379   0.9708   4.0550   4.2762   7.2777   3.2517   19.353   7.5906 -12.07502 8.257812 
1 1 1   -4   38   28 o   31.619   3.7804   11.385   1.3646   11.317   2.0490   11.520   4.0858   32.905   3.1136   30.334   6.8900 2.571222 7.560811 
1 1 1   -4   38   29 o   19.281   3.7596   4.2341   1.0440   3.0382   1.7971   5.8921   2.4914   16.304   5.0202   22.257   5.5979 -5.953300 7.519231 
1 1 1   -4   38   30 o   11.778   3.4074   0.8933   0.9075   0.4547   1.7818   1.3486   1.8493   10.965   4.6572   12.590   4.9753 -1.624759 6.814863 
1 1 1   -4   38   31 f   12.753   3.4199   1.5438   0.8580   1.9261   1.4991   1.0322   2.0060   13.270   4.6094   12.236   5.0535 1.034328 6.839856 
1 1 1   -4   38   32 o   9.1670   3.0775  -1.8859   1.0728  -1.7418   2.0029  -2.0521   2.3101   8.9033   4.2107   9.4308   4.4894 -0.5275116 6.155052 
1 1 1   -4   38   33 o   18.710   3.4974   4.2151   1.1007   1.1397   2.1258   7.5172   2.2825   12.350   5.1575   25.070   4.7252 -12.72077 6.994780 
1 1 1   -4   38   34 o   19.053   3.7060   4.6091   0.9957   4.5742   1.6036   4.6664   2.6266   19.692   4.1962   18.414   6.1099 1.278229 7.412095 
1 1 1   -4   39    1 o   50.064   1.1321   25.086   1.1336   25.086   1.1336  ?   ?    50.064   1.1321  ?   ?       ?      ? 
1 1 1   -4   39    2 o   12.816   2.5716   1.7080   0.6359   1.7080   0.6359  ?   ?    12.816   2.5716  ?   ?       ?      ? 
1 1 1   -4   39    3 o   86.084   1.1669   74.173   2.0091   74.173   2.0091  ?   ?    86.084   1.1669  ?   ?       ?      ? 
1 1 1   -4   39    4 o   44.962   1.0727   20.232   0.9646   20.232   0.9646  ?   ?    44.962   1.0727  ?   ?       ?      ? 
1 1 1   -4   39    5 o   88.552   1.1344   78.486   2.0091   78.486   2.0091  ?   ?    88.552   1.1344  ?   ?       ?      ? 
1 1 1   -4   39    6 o   72.323   1.0725   52.350   1.5514   52.350   1.5514  ?   ?    72.323   1.0725  ?   ?       ?      ? 
1 1 1   -4   39    7 o   34.309   1.4402   11.412   0.6076   10.543   0.9124   13.145   1.8186   32.446   1.4060   36.171   2.5139 -3.724796 2.880385 
1 1 1   -4   39    8 o   8.4297   2.6145  -0.2399   0.5590   0.1382   0.8663  -0.9277   1.5759   7.9333   3.3014   8.9261   4.0550 -0.9927950 5.228957 
1 1 1   -4   39    9 o   38.562   1.5221   14.655   0.7677   13.759   1.2288   16.146   2.0459   37.051   1.6583   40.073   2.5528 -3.021832 3.044111 
1 1 1   -4   39   10 o   31.221   1.6794   9.6288   0.6359   9.2744   0.9554   10.334   1.9016   30.420   1.5703   32.021   2.9692 -1.601004 3.358876 
1 1 1   -4   39   11 o   35.316   1.7925   12.742   0.7313   13.096   1.0844   12.008   2.2456   36.150   1.4999   34.482   3.2563 1.668316 3.585087 
1 1 1   -4   39   12 o   40.722   1.6815   16.823   0.8606   17.212   1.3578   16.149   2.3501   41.432   1.6386   40.012   2.9367 1.419460 3.362945 
1 1 1   -4   39   13 o   71.144   1.6611   48.781   1.3403   45.386   1.9077   56.801   4.5066   67.294   1.4174   74.994   3.0047 -7.699570 3.322213 
1 1 1   -4   39   14 o   13.868   3.3732   1.7030   0.6856   1.5821   0.9800   1.9845   2.2825   12.399   3.6852   15.337   5.6510 -2.938329 6.746476 
1 1 1   -4   39   15 o   29.345   2.6592   9.3811   0.8270   10.239   1.2227   7.5878   2.5559   31.929   1.9146   26.760   4.9617 5.168652 5.318337 
1 1 1   -4   39   16 o   16.058   3.4367   2.3779   0.6583   2.0736   0.8817   3.2747   2.5989   14.030   3.2102   18.086   6.0777 -4.056251 6.873376 
1 1 1   -4   39   17 o   24.774   3.4113   6.6661   0.8270   6.9212   1.1244   5.9566   3.1273   26.221   2.1440   23.327   6.4771 2.893602 6.822688 
1 1 1   -4   39   18 o   40.791   2.2119   16.585   0.9769   16.140   1.3732   17.682   3.3853   40.081   1.7130   41.501   4.0786 -1.420086 4.423763 
1 1 1   -4   39   19 o   17.735   3.4063   3.3267   0.8938   4.4698   1.2718   0.6236   3.0075   20.965   3.0332   14.506   6.1001 6.459177 6.812588 
1 1 1   -4   39   20 o   20.804   3.4457   4.7285   0.8777   5.0872   1.2872   3.9598   2.7587   22.364   2.8778   19.245   6.2617 3.118969 6.891310 
1 1 1   -4   39   21 o   18.870   4.0395   3.2537   0.7946   2.8078   0.9984   4.9920   3.8922   16.304   3.1751   21.435   7.4289 -5.130993 8.078931 
1 1 1   -4   39   22 f   13.263   3.9006  -1.3731   0.8041  -3.1396   1.0138   5.4036   3.8891   4.6889   2.3629   21.838   7.4348 -17.14889 7.801251 
1 1 1   -4   39   23 f   21.490   3.6320   4.9085   0.9650   4.6694   1.4223   5.4129   3.0013   21.271   3.3434   21.709   6.4488 -0.4389553 7.263955 
1 1 1   -4   39   24 o   61.791   2.3440   40.644   1.5391   42.311   2.1965   36.741   5.1425   64.748   1.6962   58.835   4.3703 5.912888 4.687910 
1 1 1   -4   39   25 o   35.134   3.6075   14.523   1.2478   15.938   1.7940   11.293   4.0980   39.563   2.2673   30.704   6.8496 8.859438 7.215063 
1 1 1   -4   39   26 o   14.725   3.9950   1.8075   0.9711   2.0613   1.2995   1.0568   3.8431   13.786   4.2738   15.663   6.7509 -1.877871 7.990029 
1 1 1   -4   39   27 o   12.967   4.0080   0.6370   1.0577   0.4915   1.4469   1.0322   3.9322   10.341   4.2827   15.593   6.7760 -5.251861 8.015951 
1 1 1   -4   39   28 o   17.377   3.9103   3.0845   1.1632   4.4974   1.5821  -0.8387   4.3930   20.135   4.0710   14.618   6.6775 5.516817 7.820583 
1 1 1   -4   39   29 o   19.899   4.0634   4.7253   1.2106   5.6125   1.6712   2.3931   4.3930   22.854   3.6562   16.944   7.2578 5.910257 8.126740 
1 1 1   -4   39   30 o   37.219   3.0606   14.872   1.4010   13.483   2.1166   17.590   4.1441   35.770   2.9587   38.668   5.3587 -2.897865 6.121181 
1 1 1   -4   39   31 o   16.048   3.9596   2.9996   1.0499   2.0183   1.7080   4.5650   2.7249   13.522   4.8975   18.574   6.2232 -5.052286 7.919206 
1 1 1   -4   39   32 o   13.827   3.6907   2.0910   0.9808   1.8862   1.8371   2.3255   2.1043   13.305   5.0339   14.349   5.3987 -1.044325 7.381459 
1 1 1   -4   39   33 o   13.361   3.8231   1.5569   1.0384   0.4823   1.6435   3.4007   2.8201   10.439   4.4543   16.284   6.2147 -5.845096 7.646110 
1 1 1   -4   40    1 o  104.874   1.3562  110.137   2.8447  110.137   2.8447  ?   ?   104.874   1.3562  ?   ?       ?      ? 
1 1 1   -4   40    2 f   90.099   1.1985   81.267   2.1596   81.267   2.1596  ?   ?    90.099   1.1985  ?   ?       ?      ? 
1 1 1   -4   40    3 o   9.9905   3.0284   1.0107   0.6574   1.0107   0.6574  ?   ?    9.9905   3.0284  ?   ?       ?      ? 
1 1 1   -4   40    4 o   43.497   1.1159   18.939   0.9708   18.939   0.9708  ?   ?    43.497   1.1159  ?   ?       ?      ? 
1 1 1   -4   40    5 o   23.951   1.3339   5.7446   0.6390   5.7446   0.6390  ?   ?    23.951   1.3339  ?   ?       ?      ? 
1 1 1   -4   40    6 f   17.292   1.7943   2.9983   0.6205   2.9983   0.6205  ?   ?    17.292   1.7943  ?   ?       ?      ? 
1 1 1   -4   40    7 o   36.251   1.1864   13.157   0.8602   13.157   0.8602  ?   ?    36.251   1.1864  ?   ?       ?      ? 
1 1 1   -4   40    8 o   41.653   1.5520   17.224   0.7117   16.924   1.0107   17.937   2.4054   41.110   1.2292   42.196   2.8502 -1.086197 3.104007 
1 1 1   -4   40    9 o   26.236   1.9694   6.5954   0.6031   6.0027   0.8694   7.9380   1.9692   24.463   1.7769   28.009   3.5152 -3.545696 3.938781 
1 1 1   -4   40   10 o   45.049   1.4714   19.683   0.7822   18.392   1.1428   22.484   2.4791   42.847   1.3336   47.251   2.6233 -4.404381 2.942811 
1 1 1   -4   40   11 o   17.028   2.7192   3.2740   0.5671   3.9322   0.8325   1.8678   1.7787   19.782   2.1043   14.275   5.0148 5.506321 5.438375 
1 1 1   -4   40   12 o   60.273   1.5557   37.357   1.1124   39.060   1.6896   34.075   3.2563   62.433   1.3531   58.114   2.8017 4.319389 3.111322 
1 1 1   -4   40   13 o   42.833   1.7318   18.228   0.9268   17.621   1.4285   19.351   2.6388   41.907   1.7043   43.760   3.0152 -1.852722 3.463516 
1 1 1   -4   40   14 o   20.311   3.1851   4.4007   0.7249   4.6111   1.0230   3.8891   2.4883   21.396   2.3906   19.226   5.9047 2.169367 6.370292 
1 1 1   -4   40   15 o   9.2710   2.9401  -0.5969   0.7663  -0.5253   1.2964  -0.7004   1.8739   8.4075   3.7571   10.135   4.5233 -1.726985 5.880143 
1 1 1   -4   40   16 o   33.653   2.2826   11.566   0.8569   11.671   1.2380   11.330   2.7832   34.078   1.8164   33.227   4.1882 0.8514442 4.565160 
1 1 1   -4   40   17 o   47.295   2.1023   23.128   1.0832   23.780   1.5544   21.630   3.5727   48.661   1.5972   45.929   3.8894 2.732059 4.204584 
1 1 1   -4   40   18 o   51.671   1.8130   26.148   1.1327   24.330   1.6835   29.887   3.4621   49.190   1.7112   54.151   3.1967 -4.960770 3.625915 
1 1 1   -4   40   19 o   27.408   3.2816   7.5086   0.9066   6.9059   1.2349   9.1730   3.4099   26.124   2.3636   28.691   6.1228 -2.567226 6.563173 
1 1 1   -4   40   20 f   29.292   3.7652   10.940   1.0264   12.816   1.4162   5.9996   3.7294   35.634   1.9871   22.951   7.2634 12.68342 7.530333 
1 1 1   -4   40   21 o   44.040   2.4821   20.838   1.2133   22.211   1.7879   17.940   3.7755   46.895   1.9063   41.185   4.5836 5.709629 4.964169 
1 1 1   -4   40   22 o   50.825   2.3838   27.518   1.3068   28.834   1.8831   24.533   4.2701   53.459   1.7613   48.191   4.4304 5.268311 4.767608 
1 1 1   -4   40   23 o   15.775   4.1575   2.2061   1.0213   1.7756   1.4316   3.2778   3.5635   13.253   4.5107   18.297   6.9851 -5.043756 8.314966 
1 1 1   -4   40   24 o   59.597   2.1109   36.006   1.4432   34.926   2.0982   38.388   4.6234   58.770   1.7851   60.423   3.8258 -1.653709 4.221758 
1 1 1   -4   40   25 o   26.601   4.1081   9.0577   1.2257   10.485   1.7142   5.4774   4.3008   31.923   2.6849   21.280   7.7651 10.64309 8.216188 
1 1 1   -4   40   26 o   18.384   4.4761   3.4098   1.0372   3.0904   1.3210   4.5773   4.8292   16.685   4.0037   20.083   8.0070 -3.398607 8.952206 
1 1 1   -4   40   27 o   34.488   3.8374   14.200   1.3114   15.093   1.8678   12.094   4.4022   38.311   2.4377   30.666   7.2774 7.644928 7.674843 
1 1 1   -4   40   28 o   35.997   3.2277   13.765   1.2138   12.924   1.6773   15.968   4.3930   35.420   2.3677   36.574   6.0056 -1.153618 6.455453 
1 1 1   -4   40   29 o   18.962   4.5165   3.7337   1.0992   2.1074   1.4807   8.4203   4.2670   13.750   4.5875   24.174   7.7814 -10.42423 9.033031 
1 1 1   -4   40   30 o   23.289   4.1878   7.1859   1.3122   7.8766   1.8985   5.6402   4.2486   26.907   3.5278   19.670   7.5965 7.236965 8.375677 
1 1 1   -4   40   31 o   15.913   3.9223   1.7357   1.4354   4.7585   2.0398  -5.4436   4.8445   19.701   5.1279   12.126   5.9366 7.574960 7.844672 
1 1 1   -4   40   32 f   22.573   4.7386   5.9226   1.1557   4.2516   1.4868   11.753   5.1886   19.162   4.0092   25.983   8.5875 -6.820280 9.477281 
1 1 1   -4   40   33 o   11.586   3.5322   0.7136   1.0406   0.1505   1.8893   1.4039   2.3163   10.398   4.5996   12.774   5.3618 -2.376355 7.064374 
1 1 1   -4   41    1 o  101.454   1.3611  103.099   2.7617  103.099   2.7617  ?   ?   101.454   1.3611  ?   ?       ?      ? 
1 1 1   -4   41    2 o   40.316   1.1315   16.272   0.9124   16.272   0.9124  ?   ?    40.316   1.1315  ?   ?       ?      ? 
1 1 1   -4   41    3 o   73.994   1.2746   54.832   1.8862   54.832   1.8862  ?   ?    73.994   1.2746  ?   ?       ?      ? 
1 1 1   -4   41    4 o   14.478   2.0688   2.1043   0.5990   2.1043   0.5990  ?   ?    14.478   2.0688  ?   ?       ?      ? 
1 1 1   -4   41    5 o  101.245   1.2289  102.651   2.4883  102.651   2.4883  ?   ?   101.245   1.2289  ?   ?       ?      ? 
1 1 1   -4   41    6 o   27.127   1.3986   7.3728   0.7588   7.3728   0.7588  ?   ?    27.127   1.3986  ?   ?       ?      ? 
1 1 1   -4   41    7 o   15.069   2.2526   2.2825   0.6789   2.2825   0.6789  ?   ?    15.069   2.2526  ?   ?       ?      ? 
1 1 1   -4   41    8 o   40.970   1.7227   17.043   0.8709   17.409   1.3517   16.380   2.4484   41.666   1.6221   40.274   3.0396 1.391552 3.445359 
1 1 1   -4   41    9 o   25.560   2.2382   6.6047   0.6656   6.6017   0.9830   6.6109   2.0613   25.641   1.9169   25.479   4.0451 0.1619244 4.476314 
1 1 1   -4   41   10 o   19.460   2.5956   3.2010   0.5873   1.8985   0.8110   6.6202   2.1289   13.442   3.0809   25.477   4.1781 -12.03448 5.191189 
1 1 1   -4   41   11 o   69.592   1.5547   50.004   1.3660   53.781   2.2057   43.859   3.5881   73.240   1.5058   65.945   2.7205 7.295326 3.109461 
1 1 1   -4   41   12 o   26.918   2.2280   7.1733   0.7152   6.8536   1.0598   7.8367   2.1995   26.112   2.0294   27.723   3.9670 -1.610933 4.455904 
1 1 1   -4   41   13 o   33.763   1.9846   11.941   0.7909   12.819   1.2104   10.285   2.2825   35.734   1.6936   31.792   3.5898 3.942644 3.969207 
1 1 1   -4   41   14 o   44.234   1.8143   19.556   0.9956   19.083   1.5299   20.438   2.8508   43.587   1.7549   44.881   3.1760 -1.293938 3.628583 
1 1 1   -4   41   15 o   12.233   3.4928   0.8028   0.7788   0.5007   1.1274   1.4776   2.5190   9.6730   3.8650   14.794   5.8191 -5.120946 6.985699 
1 1 1   -4   41   16 o   27.618   2.4486   6.8186   0.7710   5.2961   1.0660   10.798   2.7863   22.903   2.3271   32.332   4.3089 -9.428268 4.897183 
1 1 1   -4   41   17 o   17.093   3.1650   3.0660   0.8419   4.7002   1.1520  -1.3701   3.1273   21.531   2.6752   12.656   5.7370 8.875377 6.330042 
1 1 1   -4   41   18 o   54.042   2.1302   30.446   1.2751   31.516   1.8524   28.084   4.0919   55.970   1.6548   52.114   3.9259 3.855461 4.260422 
1 1 1   -4   41   19 o   39.345   2.5372   15.286   1.0148   14.488   1.3763   17.529   3.8646   37.912   1.8151   40.777   4.7386 -2.865288 5.074343 
1 1 1   -4   41   20 o   13.172   3.8364   0.9878   0.9023   0.9615   1.2319   1.0598   3.3731   10.940   4.1271   15.405   6.4684 -4.465219 7.672885 
1 1 1   -4   41   21 o   37.156   2.6101   13.862   1.0956   13.065   1.5667   15.716   3.6434   35.899   2.1821   38.413   4.7424 -2.514008 5.220297 
1 1 1   -4   41   22 o   32.329   3.4694   11.565   1.1553   11.852   1.6497   10.893   3.8554   34.107   2.4184   30.551   6.5036 3.555862 6.938715 
1 1 1   -4   41   23 o   22.855   3.9328   5.9652   1.0073   6.2392   1.3670   5.1978   3.8277   24.648   2.7731   21.063   7.3606 3.585154 7.865632 
1 1 1   -4   41   24 o   20.560   3.7979   4.9985   1.1638   6.7615   1.5913   0.1997   4.3315   25.514   3.1184   15.606   6.9261 9.908729 7.595705 
1 1 1   -4   41   25 o   13.969   2.9769   0.6423   0.9476   3.7110   1.2933  -7.7691   3.5451   18.462   3.6320   9.4765   4.7177 8.985648 5.953802 
1 1 1   -4   41   26 o   30.904   3.8887   9.9753   1.2363   8.4787   1.6835   14.113   4.6541   28.528   2.9505   33.280   7.1960 -4.751976 7.777433 
1 1 1   -4   41   27 o   22.507   3.4414   1.6450   1.2562  -4.2424   1.7172   17.685   4.6787   6.4924   3.2392   38.521   6.0728 -32.02882 6.882720 
1 1 1   -4   41   28 o   11.927   4.0213  -1.2058   1.1244  -2.4545   1.4991   2.5405   4.4974   6.8680   3.3496   16.987   7.3120 -10.11882 8.042679 
1 1 1   -4   41   29 o   30.873   4.6842   11.338   1.2993   10.239   1.6712   15.179   5.8399   31.254   2.6735   30.492   8.9788 0.7619839 9.368409 
1 1 1   -4   41   30 o   12.928   4.0425  -0.6565   0.9346  -2.5528   1.2073   5.8429   4.1380   5.7398   2.8392   20.116   7.5701 -14.37632 8.084999 
1 1 1   -4   41   31 o   27.314   4.6401   9.8655   1.4327   9.2897   1.9692   11.403   5.2593   29.196   3.3723   25.432   8.6458 3.764198 9.280187 
1 1 1   -4   41   32 o   11.152   3.7228  -0.0905   0.9422   0.2857   1.1704  -1.6435   4.8323   8.8787   3.7729   13.426   6.4189 -4.547126 7.445607 
1 1 1   -4   42    1 o   37.960   1.2301   14.432   0.9339   14.432   0.9339  ?   ?    37.960   1.2301  ?   ?       ?      ? 
1 1 1   -4   42    2 o   36.801   1.1895   13.563   0.8755   13.563   0.8755  ?   ?    36.801   1.1895  ?   ?       ?      ? 
1 1 1   -4   42    3 o   45.406   1.1096   20.644   1.0076   20.644   1.0076  ?   ?    45.406   1.1096  ?   ?       ?      ? 
1 1 1   -4   42    4 o   57.169   1.1795   32.732   1.3486   32.732   1.3486  ?   ?    57.169   1.1795  ?   ?       ?      ? 
1 1 1   -4   42    5 o   15.260   1.8823   2.3378   0.5745   2.3378   0.5745  ?   ?    15.260   1.8823  ?   ?       ?      ? 
1 1 1   -4   42    6 o   21.718   1.6267   4.7309   0.7066   4.7309   0.7066  ?   ?    21.718   1.6267  ?   ?       ?      ? 
1 1 1   -4   42    7 o   22.032   1.6453   4.8691   0.7250   4.8691   0.7250  ?   ?    22.032   1.6453  ?   ?       ?      ? 
1 1 1   -4   42    8 o   31.326   1.8710   9.6274   0.7051   9.0931   1.0476   10.727   2.1565   30.103   1.7400   32.549   3.3128 -2.446115 3.741932 
1 1 1   -4   42    9 o   37.620   1.7629   14.584   0.8157   15.391   1.2780   13.160   2.2548   39.169   1.6313   36.070   3.1257 3.099770 3.525771 
1 1 1   -4   42   10 o   76.101   1.6044   58.269   1.4733   58.217   2.2303   58.368   4.3407   76.197   1.4635   76.006   2.8555 0.1909256 3.208721 
1 1 1   -4   42   11 o   34.306   2.1298   12.343   0.7755   12.955   1.1059   10.909   2.5958   35.934   1.5388   32.677   3.9719 3.257004 4.259591 
1 1 1   -4   42   12 o   44.224   1.8610   19.601   0.9533   19.329   1.3978   20.183   2.9983   43.885   1.5925   44.564   3.3640 -0.6788940 3.721955 
1 1 1   -4   42   13 o   14.065   3.2262   1.9025   0.7191   2.3255   1.0967   1.0967   2.0890   14.807   3.7080   13.324   5.2806 1.483467 6.452427 
1 1 1   -4   42   14 o   34.973   2.0603   12.998   0.8021   14.008   1.1858   10.887   2.4791   37.348   1.5875   32.599   3.8024 4.749210 4.120521 
1 1 1   -4   42   15 o   14.926   3.6242   1.7451   0.6971   0.9615   0.9308   4.0827   2.7771   10.295   3.6266   19.557   6.2758 -9.262156 7.248314 
1 1 1   -4   42   16 o   14.181   3.4784   1.7228   0.8109   2.3409   1.1366   0.1843   2.8293   14.803   3.8160   13.559   5.8169 1.243604 6.956895 
1 1 1   -4   42   17 f   33.879   2.8836   11.769   1.0107   11.588   1.3978   12.242   3.6495   33.876   2.0631   33.882   5.3856 -0.6336212E-02 5.767222 
1 1 1   -4   42   18 o   15.649   4.0641   2.1490   0.9857   1.9692   1.3824   2.5958   3.4345   13.787   4.4282   17.512   6.8161 -3.724543 8.128226 
1 1 1   -4   42   19 o   27.594   2.7678   7.4543   0.9319   6.3990   1.3732   9.6829   2.9000   25.034   2.7427   30.155   4.8084 -5.121645 5.535622 
1 1 1   -4   42   20 o   20.189   3.3795   4.5128   0.8520   4.8384   1.2626   3.8369   2.6204   21.728   2.9054   18.651   6.1028 3.077570 6.759092 
1 1 1   -4   42   21 o   18.306   4.3094   2.9014   0.9909   1.4868   1.3210   7.1485   3.9659   12.361   4.3236   24.250   7.4559 -11.88938 8.618830 
1 1 1   -4   42   22 o   18.853   3.9271   3.8183   0.9417   3.8830   1.2780   3.6372   3.5789   19.033   3.4871   18.673   7.0375 0.3603477 7.854099 
1 1 1   -4   42   23 o   22.032   3.7275   6.1190   1.0331   7.5510   1.4162   2.2579   3.8185   27.113   2.6116   16.950   6.9826 10.16296 7.454992 
1 1 1   -4   42   24 o   17.560   3.9979   3.1668   1.0424   3.9997   1.3425   0.2734   4.6633   19.183   3.6311   15.937   7.1237 3.246265 7.995715 
1 1 1   -4   42   25 o   10.750   3.6235  -0.5377   0.8441  -0.1290   1.0476  -2.2333   4.3469   7.9233   3.4700   13.577   6.3623 -5.653894 7.247067 
1 1 1   -4   42   26 o   13.213   3.9635   1.0405   0.9898   1.0476   1.3302   1.0199   3.8676   11.129   4.2621   15.297   6.6836 -4.168464 7.926929 
1 1 1   -4   42   27 o   28.102   4.2933   9.3896   1.3207   8.8443   1.8493   10.752   4.6203   28.878   3.2020   27.327   7.9672 1.550810 8.586618 
1 1 1   -4   42   28 o   25.577   4.4525   8.1619   1.3310   7.8029   1.8493   9.0839   4.7493   26.919   3.4350   24.235   8.2159 2.684881 8.905092 
1 1 1   -4   42   29 o   13.103   3.9811   0.6595   1.1876   1.6957   1.5759  -2.5098   4.8200   12.743   4.6956   13.462   6.4302 -0.7190056 7.962182 
1 1 1   -4   42   30 o   13.916   4.2923   1.4992   0.8573   1.0476   1.0260   3.7939   5.2132   10.329   3.7905   17.503   7.7025 -7.173485 8.584617 
1 1 1   -4   42   31 o   15.533   4.3720   2.7897   1.3483   2.8078   2.0029   2.7525   4.1257   15.099   5.3198   15.968   6.9397 -0.8686409 8.744093 
1 1 1   -4   43    1 o   85.542   1.3198   73.319   2.2579   73.319   2.2579  ?   ?    85.542   1.3198  ?   ?       ?      ? 
1 1 1   -4   43    2 o   22.646   1.5464   5.1425   0.7004   5.1425   0.7004  ?   ?    22.646   1.5464  ?   ?       ?      ? 
1 1 1   -4   43    3 o   33.455   1.1708   11.210   0.7834   11.210   0.7834  ?   ?    33.455   1.1708  ?   ?       ?      ? 
1 1 1   -4   43    4 o   38.551   1.1315   14.884   0.8724   14.884   0.8724  ?   ?    38.551   1.1315  ?   ?       ?      ? 
1 1 1   -4   43    5 o   76.455   1.2576   58.561   1.9231   58.561   1.9231  ?   ?    76.455   1.2576  ?   ?       ?      ? 
1 1 1   -4   43    6 o   11.593   2.7203   1.4100   0.6205   1.4100   0.6205  ?   ?    11.593   2.7203  ?   ?       ?      ? 
1 1 1   -4   43    7 o   42.748   1.2828   18.312   1.0967   18.312   1.0967  ?   ?    42.748   1.2828  ?   ?       ?      ? 
1 1 1   -4   43    8 o   42.166   1.1475   17.811   0.9677   17.811   0.9677  ?   ?    42.166   1.1475  ?   ?       ?      ? 
1 1 1   -4   43    9 o   18.593   2.8923   3.4371   0.6241   3.1580   0.8940   4.0827   2.0675   17.692   2.5265   19.494   5.2038 -1.801813 5.784681 
1 1 1   -4   43   10 o   19.953   2.6783   4.5673   0.6363   5.5910   1.0045   2.7986   1.7357   23.567   2.1312   16.339   4.9144 7.228479 5.356578 
1 1 1   -4   43   11 o   13.262   3.1331   1.6397   0.6798   2.0398   1.0506   0.9062   1.9261   13.893   3.7100   12.632   5.0498 1.260981 6.266195 
1 1 1   -4   43   12 o   28.631   2.1653   8.5499   0.7438   9.0501   1.1459   7.6247   2.1197   29.992   1.9103   27.269   3.8865 2.722271 4.330638 
1 1 1   -4   43   13 o   43.624   2.0004   20.813   0.9037   22.942   1.2995   15.953   2.9676   47.816   1.3588   39.432   3.7629 8.384876 4.000726 
1 1 1   -4   43   14 o   46.664   1.7992   21.787   0.9902   21.280   1.4653   22.843   3.0536   46.015   1.5922   47.313   3.2270 -1.297283 3.598441 
1 1 1   -4   43   15 o   22.526   3.3986   5.4093   0.8380   5.4190   1.1766   5.3852   2.9123   23.115   2.5451   21.937   6.3027 1.177525 6.797203 
1 1 1   -4   43   16 o   12.350   3.5488   0.7298   0.7310   0.1505   0.9953   2.3316   2.7525   8.3944   3.5187   16.305   6.1640 -7.911000 7.097630 
1 1 1   -4   43   17 o   18.138   3.7625   3.3645   0.8628   3.1334   1.2012   3.9537   3.0628   17.098   3.6231   19.178   6.5954 -2.079741 7.524997 
1 1 1   -4   43   18 o   9.6816   3.2385  -1.5193   0.9535  -0.8724   1.3670  -3.0106   3.1519   8.1122   3.7136   11.251   5.3067 -3.138796 6.477036 
1 1 1   -4   43   19 o   22.875   3.1430   5.4007   0.7846   5.0258   1.1059   6.3160   2.7003   22.211   2.4896   23.540   5.7720 -1.328659 6.286043 
1 1 1   -4   43   20 o   26.922   3.3109   8.5958   0.8818   9.5754   1.2503   6.2515   2.9921   30.735   2.0340   23.110   6.3017 7.625389 6.621793 
1 1 1   -4   43   21 f   30.275   3.6403   9.4815   1.1222   8.5678   1.5360   11.959   4.1656   28.908   2.6567   31.643   6.7786 -2.734791 7.280587 
1 1 1   -4   43   22 o   18.122   3.5926   3.6196   1.0463   4.9367   1.5452   0.8571   3.2410   21.670   3.5653   14.574   6.2382 7.096123 7.185100 
1 1 1   -4   43   23 o   28.805   3.8766   9.9512   1.2189   10.749   1.7818   8.2237   3.8584   32.248   2.7626   25.362   7.2444 6.886141 7.753259 
1 1 1   -4   43   24 o   11.652   3.5580  -0.3560   1.0697   1.2687   1.4868  -4.5220   3.8123   11.951   4.5267   11.354   5.4906 0.5966835 7.115972 
1 1 1   -4   43   25 o   14.436   4.4967   1.0252   1.2350   0.3594   1.6374   3.0689   5.0258   10.553   4.4723   18.320   7.8025 -7.767768 8.993367 
1 1 1   -4   43   26 o   13.682   3.7110   1.1458   1.0351   2.4914   1.3793  -2.9000   4.1472   14.777   4.3676   12.587   6.0009 2.189433 7.422044 
1 1 1   -4   43   27 o   15.778   4.5332   2.3228   1.0798   1.8033   1.3670   4.2762   5.1395   12.865   4.4079   18.692   7.9227 -5.827036 9.066382 
1 1 1   -4   43   28 o   11.005   3.8491  -2.4367   1.0461  -4.0182   1.3701   2.6696   4.4237   5.4463   2.7450   16.563   7.1921 -11.11718 7.698151 
1 1 1   -4   43   29 o   13.608   4.2114   1.0978   1.3020   1.5391   1.7633  -0.1475   4.9766   12.531   4.8826   14.685   6.8632 -2.153754 8.422778 
1 1 1   -4   43   30 o   8.8537   3.1606  -3.7122   1.1729  -2.9768   1.6374  -5.5695   4.1349   6.8600   3.3788   10.847   5.3424 -3.987390 6.321200 
1 1 1   -4   44    1 f   6.6729   3.0846  -0.7926   0.9708  -0.7926   0.9708  ?   ?    6.6729   3.0846  ?   ?       ?      ? 
1 1 1   -4   44    2 o   32.519   1.3840   10.601   0.9001   10.601   0.9001  ?   ?    32.519   1.3840  ?   ?       ?      ? 
1 1 1   -4   44    3 o   39.525   1.1969   15.652   0.9462   15.652   0.9462  ?   ?    39.525   1.1969  ?   ?       ?      ? 
1 1 1   -4   44    4 o   16.495   2.2908   2.7402   0.7557   2.7402   0.7557  ?   ?    16.495   2.2908  ?   ?       ?      ? 
1 1 1   -4   44    5 o   31.526   1.2229   9.9594   0.7711   9.9594   0.7711  ?   ?    31.526   1.2229  ?   ?       ?      ? 
1 1 1   -4   44    6 o   7.2409   3.2210  -0.3533   0.9431  -0.3533   0.9431  ?   ?    7.2409   3.2210  ?   ?       ?      ? 
1 1 1   -4   44    7 o   30.933   1.4251   9.5969   0.8817   9.5969   0.8817  ?   ?    30.933   1.4251  ?   ?       ?      ? 
1 1 1   -4   44    8 o   22.084   1.7597   4.8998   0.7772   4.8998   0.7772  ?   ?    22.084   1.7597  ?   ?       ?      ? 
1 1 1   -4   44    9 o   15.069   2.9180   2.3168   0.6888   3.2840   1.0291   0.3594   2.0828   18.005   2.8579   12.134   5.0883 5.870786 5.835989 
1 1 1   -4   44   10 o   33.557   1.9574   11.894   0.7292   12.703   1.0721   10.174   2.2794   35.571   1.5070   31.543   3.6132 4.027704 3.914844 
1 1 1   -4   44   11 o   21.950   2.6725   5.2414   0.6567   5.6340   0.9830   4.4513   1.9784   23.642   2.0790   20.258   4.9240 3.383434 5.344907 
1 1 1   -4   44   12 o   29.193   2.0859   8.6502   0.7449   8.6108   1.1397   8.7245   2.1504   29.236   1.9492   29.151   3.6884 0.8438110E-01 4.171730 
1 1 1   -4   44   13 o   10.562   3.1653   0.2273   0.7413   0.5929   1.1028  -0.5222   2.2610   9.7639   3.8472   11.360   5.0275 -1.595828 6.330665 
1 1 1   -4   44   14 o   36.721   2.3578   15.048   0.9324   17.102   1.3885   10.850   2.8385   41.219   1.6844   32.223   4.4045 8.996071 4.715593 
1 1 1   -4   44   15 o   47.347   2.0153   20.413   0.9851   17.535   1.3148   29.012   3.9291   41.744   1.5748   52.950   3.7102 -11.20556 4.030602 
1 1 1   -4   44   16 o   11.712   3.4034   0.3624   0.9171   1.3117   1.4100  -1.4039   2.6235   12.147   4.4449   11.277   5.1550 0.8692446 6.806710 
1 1 1   -4   44   17 o   27.440   3.2870   8.1445   0.8655   8.1838   1.1796   8.0363   3.2502   28.432   2.0745   26.448   6.2382 1.984093 6.574066 
1 1 1   -4   44   18 o   13.820   3.5392   1.5110   0.8188   2.1750   1.0967  -0.4454   3.2317   14.181   3.7921   13.459   5.9769 0.7217703 7.078323 
1 1 1   -4   44   19 o   26.247   2.9408   6.5354   0.9573   4.2762   1.4070   11.345   2.9952   19.954   3.6624   32.540   4.6023 -12.58645 5.881697 
1 1 1   -4   44   20 o   14.267   4.0346   1.4972   0.9203   1.1059   1.2349   2.6419   3.6127   11.216   4.1523   17.318   6.9189 -6.102067 8.069210 
1 1 1   -4   44   21 o   13.513   3.9183   1.1988   0.9537   0.7219   1.3394   2.3777   3.3116   10.547   4.2131   16.480   6.6076 -5.933143 7.836502 
1 1 1   -4   44   22 f   13.272   4.1106   0.2703   0.9788  -0.8417   1.2872   3.8001   4.0858   7.7649   3.5750   18.779   7.4032 -11.01408 8.221244 
1 1 1   -4   44   23 o   20.383   4.1556   4.8267   1.1900   5.3115   1.6558   3.5881   4.2301   22.321   3.7090   18.444   7.4376 3.877882 8.311131 
1 1 1   -4   44   24 o   21.398   4.6170   4.1549   1.1887   1.4531   1.5698   12.583   4.8968   12.456   4.6675   30.340   7.9675 -17.88347 9.234009 
1 1 1   -4   44   25 o   16.448   4.3268   2.8109   1.2688   3.3239   1.7756   1.5268   4.4452   16.799   4.9523   16.097   7.0964 0.7020321 8.653570 
1 1 1   -4   44   26 o   19.111   4.7490   4.2120   1.2621   3.0321   1.7234   7.4404   4.7155   16.012   4.9133   22.210   8.1283 -6.198084 9.497919 
1 1 1   -4   44   27 o   21.667   4.3249   5.9507   1.2475   5.8307   1.7357   6.2577   4.4360   23.007   3.7721   20.328   7.7839 2.678642 8.649700 
1 1 1   -4   44   28 o   13.585   3.9785   1.2392   1.1219   2.0275   1.4715  -1.2902   4.7217   13.351   4.5732   13.820   6.5114 -0.4687204 7.956922 
1 1 1   -4   44   29 o   14.588   3.6682   1.5567   1.0850   3.3178   1.3824  -4.8691   5.0442   16.799   4.1366   12.377   6.0591 4.421952 7.336457 
1 1 1   -4   44   30 o   12.368   4.1726   0.0971   1.2633  -0.5284   1.6527   2.1258   5.3606   8.9915   4.1028   15.745   7.2671 -6.753855 8.345267 
1 1 1   -4   45    1 o   38.330   1.3825   14.733   1.0598   14.733   1.0598  ?   ?    38.330   1.3825  ?   ?       ?      ? 
1 1 1   -4   45    2 o   33.171   1.3104   11.032   0.8694   11.032   0.8694  ?   ?    33.171   1.3104  ?   ?       ?      ? 
1 1 1   -4   45    3 o   36.481   1.3431   13.345   0.9800   13.345   0.9800  ?   ?    36.481   1.3431  ?   ?       ?      ? 
1 1 1   -4   45    4 o   21.576   1.9221   4.6817   0.8294   4.6817   0.8294  ?   ?    21.576   1.9221  ?   ?       ?      ? 
1 1 1   -4   45    5 o   26.499   1.5998   7.0502   0.8479   7.0502   0.8479  ?   ?    26.499   1.5998  ?   ?       ?      ? 
1 1 1   -4   45    6 o   32.794   1.2552   10.783   0.8233   10.783   0.8233  ?   ?    32.794   1.2552  ?   ?       ?      ? 
1 1 1   -4   45    7 o   10.176   3.0257   1.0660   0.6605   1.0660   0.6605  ?   ?    10.176   3.0257  ?   ?       ?      ? 
1 1 1   -4   45    8 o   35.163   1.1707   12.396   0.8233   12.396   0.8233  ?   ?    35.163   1.1707  ?   ?       ?      ? 
1 1 1   -4   45    9 o   20.886   1.8164   4.3899   0.7588   4.3899   0.7588  ?   ?    20.886   1.8164  ?   ?       ?      ? 
1 1 1   -4   45   10 o   8.9539   2.9129  -1.1515   0.8120  -0.2826   1.2749  -2.6757   2.2364   8.6661   3.8114   9.2417   4.4061 -0.5755920 5.825848 
1 1 1   -4   45   11 o   33.798   2.1426   12.106   0.8291   12.964   1.2442   10.393   2.4852   35.887   1.7334   31.708   3.9189 4.179029 4.285168 
1 1 1   -4   45   12 f   16.422   3.5591   2.4782   0.7903   1.4162   1.1459   4.8384   2.5467   11.998   4.0356   20.845   5.8636 -8.847205 7.118164 
1 1 1   -4   45   13 o   21.938   3.1935   5.4060   0.7948   5.9013   1.1612   4.3315   2.5190   24.120   2.4072   19.757   5.9159 4.362606 6.386924 
1 1 1   -4   45   14 o   28.435   2.4515   7.9583   0.7382   7.4373   1.0168   9.3389   2.6941   27.141   1.8733   29.730   4.5310 -2.589781 4.902938 
1 1 1   -4   45   15 o   14.753   3.7796   1.9227   0.8521   1.4930   1.2165   2.9276   2.8447   12.270   4.1582   17.236   6.3127 -4.966809 7.559159 
1 1 1   -4   45   16 o   48.053   2.2605   24.978   1.1716   26.858   1.7050   20.847   3.7448   51.614   1.6516   44.491   4.2084 7.123093 4.520922 
1 1 1   -4   45   17 o   12.451   3.6938   0.7245   0.9299   0.7188   1.3455   0.7373   3.0106   10.637   4.2311   14.266   6.0561 -3.628111 7.387682 
1 1 1   -4   45   18 f   20.806   3.6369   5.1609   1.0428   6.5219   1.5176   2.1719   3.3331   25.144   3.0177   16.469   6.6183 8.675453 7.273798 
1 1 1   -4   45   19 o   28.502   3.0103   9.0459   0.9438   9.5723   1.4131   7.9872   2.8416   30.632   2.3066   26.371   5.5612 4.261183 6.020617 
1 1 1   -4   45   20 o   10.926   3.5401  -0.1007   0.7870   0.2427   0.9953  -1.3978   3.7601   8.4958   3.5373   13.357   6.1331 -4.861243 7.080103 
1 1 1   -4   45   21 o   23.574   4.2304   6.4180   1.0105   6.4113   1.2933   6.4420   4.6203   24.942   2.5927   22.206   8.0537 2.735355 8.460776 
1 1 1   -4   45   22 o   9.7006   3.3226  -2.0676   1.0560  -1.0783   1.4561  -4.6787   3.8431   8.0612   3.7461   11.340   5.4887 -3.278764 6.645227 
1 1 1   -4   45   23 o   26.100   3.9634   8.4619   1.2076   9.3174   1.7695   6.6232   3.8031   29.855   2.9634   22.344   7.3521 7.510983 7.926880 
1 1 1   -4   45   24 o   19.771   4.4888   4.4452   1.1219   3.8246   1.4868   6.3529   4.5711   18.341   4.1498   21.202   7.9608 -2.860996 8.977508 
1 1 1   -4   45   25 o   14.767   4.3888   1.8004   1.0983   1.3332   1.4285   3.3546   4.7524   11.819   4.4478   17.715   7.5673 -5.895920 8.777673 
1 1 1   -4   45   26 o   11.922   4.2059  -1.1908   1.0741  -2.1688   1.3271   2.9614   5.6340   6.4489   3.1464   17.394   7.8012 -10.94520 8.411753 
1 1 1   -4   45   27 o   37.552   4.8349   17.043   1.5766   15.280   2.0459   22.966   6.8721   38.088   2.6858   37.017   9.2893 1.071632 9.669769 
1 1 1   -4   45   28 o   10.995   3.4980  -1.6823   1.2470   1.1459   1.7080  -9.3327   4.6203   11.689   4.7210   10.300   5.1631 1.388358 6.996094 
1 1 1   -4   45   29 o   22.199   5.0461   6.5469   1.3026   5.1026   1.6404   12.116   6.3252   20.861   4.0773   23.537   9.2318 -2.676218 10.09211 
1 1 1   -4   46    1 o   29.377   1.4588   8.6630   0.8571   8.6630   0.8571  ?   ?    29.377   1.4588  ?   ?       ?      ? 
1 1 1   -4   46    2 o   28.919   1.4659   8.3958   0.8479   8.3958   0.8479  ?   ?    28.919   1.4659  ?   ?       ?      ? 
1 1 1   -4   46    3 o   40.122   1.1600   16.137   0.9308   16.137   0.9308  ?   ?    40.122   1.1600  ?   ?       ?      ? 
1 1 1   -4   46    4 o   26.968   1.5435   7.3052   0.8325   7.3052   0.8325  ?   ?    26.968   1.5435  ?   ?       ?      ? 
1 1 1   -4   46    5 o   47.080   1.2332   22.229   1.1612   22.229   1.1612  ?   ?    47.080   1.2332  ?   ?       ?      ? 
1 1 1   -4   46    6 o   27.522   1.5348   7.6093   0.8448   7.6093   0.8448  ?   ?    27.522   1.5348  ?   ?       ?      ? 
1 1 1   -4   46    7 o   69.496   1.1228   48.421   1.5606   48.421   1.5606  ?   ?    69.496   1.1228  ?   ?       ?      ? 
1 1 1   -4   46    8 o   24.252   1.6594   5.9167   0.8049   5.9167   0.8049  ?   ?    24.252   1.6594  ?   ?       ?      ? 
1 1 1   -4   46    9 o   36.681   1.4237   13.517   1.0445   13.517   1.0445  ?   ?    36.681   1.4237  ?   ?       ?      ? 
1 1 1   -4   46   10 o   36.398   2.1698   13.541   0.9332   13.541   1.3947   13.541   2.8201   36.642   1.9031   36.154   3.9001 0.4878006 4.339650 
1 1 1   -4   46   11 o   10.673   3.1970   0.3760   0.6826   0.5069   0.9585   0.0522   2.3716   9.0785   3.5836   12.267   5.2954 -3.188523 6.393968 
1 1 1   -4   46   12 o   20.824   3.2589   4.7866   0.8141   5.0842   1.2042   4.1656   2.5129   22.325   2.6970   19.323   5.9337 3.002314 6.517900 
1 1 1   -4   46   13 o   16.004   3.6252   2.3296   0.7256   1.6251   0.9861   4.2916   2.7464   12.412   3.6984   19.595   6.2363 -7.183499 7.250444 
1 1 1   -4   46   14 o   11.015   3.3278   0.3349   0.7791   0.4516   1.1274   0.0737   2.5221   9.4628   3.8299   12.566   5.4431 -3.103414 6.655515 
1 1 1   -4   46   15 o   30.760   2.4054   8.8507   0.9076   6.7553   1.3179   13.486   2.9153   25.725   2.5615   35.795   4.0722 -10.07020 4.810845 
1 1 1   -4   46   16 o   28.328   3.3292   9.3168   0.9826   10.264   1.4346   7.2591   3.1181   31.765   2.2582   24.891   6.2638 6.873913 6.658373 
1 1 1   -4   46   17 o   17.113   3.2264   3.2179   0.8428   4.5773   1.1551  -0.4516   3.1181   21.112   2.7356   13.114   5.8443 7.998304 6.452898 
1 1 1   -4   46   18 o   20.195   4.0417   3.4756   1.0346   1.0015   1.4100   10.294   3.8861   11.312   4.3747   29.078   6.7973 -17.76625 8.083349 
1 1 1   -4   46   19 o   16.806   3.9080   2.7491   0.8853   1.7203   1.2442   5.2869   3.0689   12.773   4.2051   20.840   6.5883 -8.066850 7.815912 
1 1 1   -4   46   20 o   19.186   3.7310   4.2752   1.0194   5.4313   1.3517   0.7281   4.1472   22.839   2.9591   15.533   6.8502 7.305917 7.462025 
1 1 1   -4   46   21 o   22.814   4.5150   5.7323   1.2400   4.5035   1.7234   8.8842   4.4206   19.981   4.4298   25.648   7.8689 -5.667118 9.030066 
1 1 1   -4   46   22 o   17.196   4.3261   3.1357   1.0735   2.7402   1.4561   4.2455   4.0858   15.510   4.4569   18.882   7.4161 -3.372124 8.652300 
1 1 1   -4   46   23 o   12.968   4.0607   0.4438   1.2127   1.0844   1.6374  -1.3855   4.6756   11.718   4.6653   14.218   6.6477 -2.500006 8.121361 
1 1 1   -4   46   24 o   17.623   4.7467   3.3852   1.2349   2.3992   1.6435   6.3652   4.9674   14.475   4.8331   20.771   8.1711 -6.295549 9.493466 
1 1 1   -4   46   25 o   21.958   4.8793   6.1694   1.3556   5.4129   1.7725   8.6292   5.7631   21.655   4.2440   22.262   8.7873 -0.6066742 9.758533 
1 1 1   -4   46   26 o   28.851   4.5085   11.401   1.4539   11.999   2.0337   9.9010   5.0995   33.522   3.0333   24.179   8.4914 9.343287 9.016928 
1 1 1   -4   46   27 o   19.977   5.0358   4.8154   1.2367   3.2778   1.5667   10.577   5.8706   16.468   4.5884   23.486   8.9658 -7.018950 10.07166 
1 1 1   -4   46   28 o   15.616   5.0475   3.0689   1.7940   3.0689   1.7940  ?   ?    15.616   5.0475  ?   ?       ?      ? 
1 1 1   -4   47    1 o   26.930   1.4259   7.2837   0.7680   7.2837   0.7680  ?   ?    26.930   1.4259  ?   ?       ?      ? 
1 1 1   -4   47    2 o   31.658   1.4846   10.070   0.9400   10.070   0.9400  ?   ?    31.658   1.4846  ?   ?       ?      ? 
1 1 1   -4   47    3 o   35.573   1.2824   12.700   0.9124   12.700   0.9124  ?   ?    35.573   1.2824  ?   ?       ?      ? 
1 1 1   -4   47    4 o   36.676   1.3360   13.505   0.9800   13.505   0.9800  ?   ?    36.676   1.3360  ?   ?       ?      ? 
1 1 1   -4   47    5 o   9.9488   3.1628   0.9984   0.7066   0.9984   0.7066  ?   ?    9.9488   3.1628  ?   ?       ?      ? 
1 1 1   -4   47    6 o   32.773   1.3920   10.789   0.9124   10.789   0.9124  ?   ?    32.773   1.3920  ?   ?       ?      ? 
1 1 1   -4   47    7 o   25.017   1.5534   6.2945   0.7772   6.2945   0.7772  ?   ?    25.017   1.5534  ?   ?       ?      ? 
1 1 1   -4   47    8 o   31.887   1.2572   10.208   0.8018   10.208   0.8018  ?   ?    31.887   1.2572  ?   ?       ?      ? 
1 1 1   -4   47    9 o   7.9465   3.5444  -0.4086   1.1489  -0.4086   1.1489  ?   ?    7.9465   3.5444  ?   ?       ?      ? 
1 1 1   -4   47   10 o   18.046   2.2385   3.3024   0.8079   3.3024   0.8079  ?   ?    18.046   2.2385  ?   ?       ?      ? 
1 1 1   -4   47   11 o   24.596   2.5636   6.2374   0.7739   5.9136   1.2042   6.8198   2.1658   24.106   2.4978   25.087   4.4777 -0.9811764 5.127235 
1 1 1   -4   47   12 o   21.218   3.1421   4.2883   0.7473   3.3515   1.0383   6.6939   2.6665   18.088   2.8703   24.349   5.5905 -6.261047 6.284298 
1 1 1   -4   47   13 o   17.903   3.1443   3.6547   0.7675   4.4974   1.1397   1.9169   2.3501   20.964   2.7182   14.842   5.6707 6.121958 6.288519 
1 1 1   -4   47   14 o   28.475   2.3800   7.9640   0.8605   6.7584   1.3087   10.279   2.5129   25.721   2.5440   31.230   4.0232 -5.508600 4.760070 
1 1 1   -4   47   15 o   19.035   3.5864   4.0436   0.8449   4.4913   1.1428   2.7740   3.2410   20.919   2.7314   17.150   6.6323 3.769846 7.172752 
1 1 1   -4   47   16 o   13.292   3.7333   1.2176   0.9361   1.6374   1.3210   0.1966   3.2133   12.691   4.3330   13.893   6.0808 -1.201956 7.466685 
1 1 1   -4   47   17 o   12.807   3.9756  -0.0334   1.3749   0.7035   2.3194  -1.1059   3.3761   12.715   5.3524   12.899   5.8799 -0.1844912 7.951165 
1 1 1   -4   47   18 o   30.143   3.0339   9.1483   1.0570   7.9350   1.5084   11.990   3.5328   27.718   2.7209   32.569   5.4236 -4.850805 6.067816 
1 1 1   -4   47   19 o   14.800   3.9087   1.9312   0.8543   1.1766   1.1674   3.9905   3.1857   11.159   4.0481   18.441   6.6876 -7.282305 7.817340 
1 1 1   -4   47   20 o   18.927   4.1713   3.8291   0.9448   3.6372   1.2134   4.5035   4.2670   18.305   3.4410   19.550   7.5999 -1.244497 8.342573 
1 1 1   -4   47   21 o   11.007   3.6412  -0.7843   1.0240   0.1997   1.3210  -4.1779   4.5558   9.3765   3.9970   12.637   6.0875 -3.260673 7.282417 
1 1 1   -4   47   22 o   12.788   4.1571   0.4431   0.9066  -0.1352   1.1213   2.8846   4.7339   8.1228   3.5734   17.453   7.5071 -9.330425 8.314212 
1 1 1   -4   47   23 o   18.024   4.3177   3.7463   1.0861   3.1519   1.4961   5.3207   3.9629   16.422   4.4461   19.625   7.4028 -3.202559 8.635345 
1 1 1   -4   47   24 o   10.628   3.6065  -0.5201   0.8937  -0.2888   1.1244  -1.4162   4.3561   7.8208   3.4968   13.434   6.3086 -5.613669 7.212933 
1 1 1   -4   47   25 o   18.312   3.8435   4.0024   1.1689   5.2163   1.5636   0.4086   4.6295   21.821   3.5830   14.804   6.8009 7.016355 7.686952 
1 1 1   -4   47   26 f   19.457   4.8044   3.0562   1.3416  -0.8356   1.7787   15.001   5.4589   9.0785   4.1886   29.835   8.6478 -20.75687 9.608802 
1 1 1   -4   47   27 o   13.876   5.1158   2.2671   1.8708   2.2671   1.8708  ?   ?    13.876   5.1158  ?   ?       ?      ? 
1 1 1   -4   48    1 o   34.176   1.4157   11.738   0.9677   11.738   0.9677  ?   ?    34.176   1.4157  ?   ?       ?      ? 
1 1 1   -4   48    2 f   11.708   3.1463   1.4531   0.7526   1.4531   0.7526  ?   ?    11.708   3.1463  ?   ?       ?      ? 
1 1 1   -4   48    3 o   21.544   1.7681   4.6787   0.7619   4.6787   0.7619  ?   ?    21.544   1.7681  ?   ?       ?      ? 
1 1 1   -4   48    4 o   61.182   1.3482   37.610   1.6497   37.610   1.6497  ?   ?    61.182   1.3482  ?   ?       ?      ? 
1 1 1   -4   48    5 o   24.500   1.5673   6.0426   0.7680   6.0426   0.7680  ?   ?    24.500   1.5673  ?   ?       ?      ? 
1 1 1   -4   48    6 o   18.449   1.8067   3.4345   0.6666   3.4345   0.6666  ?   ?    18.449   1.8067  ?   ?       ?      ? 
1 1 1   -4   48    7 f   24.065   1.5574   5.8307   0.7496   5.8307   0.7496  ?   ?    24.065   1.5574  ?   ?       ?      ? 
1 1 1   -4   48    8 o   18.937   1.8007   3.6188   0.6820   3.6188   0.6820  ?   ?    18.937   1.8007  ?   ?       ?      ? 
1 1 1   -4   48    9 o   13.917   2.6782   2.0398   0.7188   2.0398   0.7188  ?   ?    13.917   2.6782  ?   ?       ?      ? 
1 1 1   -4   48   10 o   12.724   3.0425   1.7295   0.7649   1.7295   0.7649  ?   ?    12.724   3.0425  ?   ?       ?      ? 
1 1 1   -4   48   11 o   30.454   1.9015   9.3819   1.1581   9.3819   1.1581  ?   ?    30.454   1.9015  ?   ?       ?      ? 
1 1 1   -4   48   12 o   31.741   2.2806   9.2854   0.8138   7.5510   1.1244   13.830   2.9460   27.285   2.0603   36.197   4.0694 -8.911795 4.561281 
1 1 1   -4   48   13 o   20.041   3.7414   3.8564   0.8348   2.8262   1.1244   6.8260   3.2410   16.157   3.5746   23.925   6.5738 -7.767759 7.482851 
1 1 1   -4   48   14 o   15.954   3.6865   2.6098   0.8521   2.7709   1.1919   2.2057   2.9891   15.920   3.7923   15.988   6.3229 -0.6760788E-01 7.372987 
1 1 1   -4   48   15 o   13.519   3.6358   1.4806   0.7359   0.9984   0.9984   2.8324   2.7986   10.406   3.7468   16.631   6.2321 -6.224566 7.271660 
1 1 1   -4   48   16 o   19.425   3.5674   4.2364   0.7976   4.4360   1.0660   3.6434   3.1672   20.767   2.5665   18.082   6.6573 2.685522 7.134840 
1 1 1   -4   48   17 o   9.6843   3.1626  -1.0234   0.8776   0.1167   1.2073  -4.0581   3.2133   8.9339   3.8151   10.435   5.0451 -1.500795 6.325183 
1 1 1   -4   48   18 o   13.882   3.4204   0.9458   1.0532   3.2532   1.5084  -4.3930   3.4898   16.955   4.4079   10.809   5.2313 6.146209 6.840805 
1 1 1   -4   48   19 f   41.631   2.4587   17.454   1.2039   15.686   1.7480   21.366   3.8676   39.118   2.2342   44.145   4.3806 -5.027241 4.917470 
1 1 1   -4   48   20 o   15.477   4.2791   0.9835   1.0809  -1.2964   1.4531   7.6063   4.2209   7.7507   3.6403   23.203   7.7454 -15.45234 8.558244 
1 1 1   -4   48   21 o   10.378   3.5636  -1.4855   1.0461  -1.7388   1.4285  -0.7926   3.9076   7.2221   3.4618   13.534   6.2301 -6.311430 7.127288 
1 1 1   -4   48   22 o   7.4411   3.5843  -2.0152   1.5790  -2.0152   1.5790  ?   ?    7.4411   3.5843  ?   ?       ?      ? 
1 1 1   -4   48   23 o   13.171   4.3288  -0.1267   1.1841  -1.6036   1.5544   4.5957   4.9705   7.7164   3.6776   18.625   7.8377 -10.90848 8.657604 
1 1 1   -4   48   24 o   10.534   3.6531  -2.0439   1.2405  -0.8417   1.6128  -6.0488   5.3729   8.6365   3.9861   12.432   6.1231 -3.795184 7.306273 
1 1 1   -4   48   25 o   8.4627   3.9749  -1.3087   1.7326  -1.3087   1.7326  ?   ?    8.4627   3.9749  ?   ?       ?      ? 
1 1 1   -4   48   26 o   15.345   4.1189   2.7503   1.1587   2.9860   1.6282   2.1688   4.0182   15.518   4.7785   15.172   6.7102 0.3456650 8.237727 
1 1 1   -4   49    1 o   12.220   3.3026   1.5913   0.8264   1.5913   0.8264  ?   ?    12.220   3.3026  ?   ?       ?      ? 
1 1 1   -4   49    2 o   34.068   1.2940   11.661   0.8817   11.661   0.8817  ?   ?    34.068   1.2940  ?   ?       ?      ? 
1 1 1   -4   49    3 o   9.3098   3.1273   0.8417   0.6881   0.8417   0.6881  ?   ?    9.3098   3.1273  ?   ?       ?      ? 
1 1 1   -4   49    4 o   21.453   1.5107   4.6326   0.6482   4.6326   0.6482  ?   ?    21.453   1.5107  ?   ?       ?      ? 
1 1 1   -4   49    5 o   38.784   1.2515   15.111   0.9708   15.111   0.9708  ?   ?    38.784   1.2515  ?   ?       ?      ? 
1 1 1   -4   49    6 o   8.7359   3.7016   0.1106   1.1213   0.1106   1.1213  ?   ?    8.7359   3.7016  ?   ?       ?      ? 
1 1 1   -4   49    7 o   17.120   2.0905   2.9706   0.7158   2.9706   0.7158  ?   ?    17.120   2.0905  ?   ?       ?      ? 
1 1 1   -4   49    8 o   9.8978   3.1341   1.0015   0.6943   1.0015   0.6943  ?   ?    9.8978   3.1341  ?   ?       ?      ? 
1 1 1   -4   49    9 o   10.988   3.2852   1.2687   0.7772   1.2687   0.7772  ?   ?    10.988   3.2852  ?   ?       ?      ? 
1 1 1   -4   49   10 o   12.416   3.2521   1.6558   0.8172   1.6558   0.8172  ?   ?    12.416   3.2521  ?   ?       ?      ? 
1 1 1   -4   49   11 o   29.886   1.4391   8.9979   0.8602   8.9979   0.8602  ?   ?    29.886   1.4391  ?   ?       ?      ? 
1 1 1   -4   49   12 o   15.275   3.4318   1.5226   0.7310  -0.1352   0.9953   6.1071   2.7525   7.7570   3.3899   22.792   5.9680 -15.03532 6.863575 
1 1 1   -4   49   13 o   24.282   3.0705   6.4021   0.9033   6.3007   1.4008   6.5864   2.5436   24.698   2.8359   23.865   5.4470 0.8328228 6.141036 
1 1 1   -4   49   14 o   10.227   3.2649  -0.2300   0.6944  -0.7188   0.9400   1.1520   2.6573   6.5421   3.0285   13.911   5.7851 -7.368796 6.529828 
1 1 1   -4   49   15 o   17.212   3.9335   3.0128   0.8872   2.2426   1.2319   4.9951   3.1703   14.233   4.1024   20.190   6.7126 -5.956265 7.866934 
1 1 1   -4   49   16 o   15.763   4.0733   2.4232   1.0135   1.5913   1.4746   4.2516   3.2410   12.659   4.5539   18.868   6.7549 -6.209073 8.146549 
1 1 1   -4   49   17 o   21.209   3.6324   5.1355   0.8625   5.2224   1.1766   4.8968   3.2317   22.488   2.6160   19.931   6.7774 2.556732 7.264730 
1 1 1   -4   49   18 o   14.528   3.7215   1.9776   0.8915   2.4453   1.1981   0.6175   3.4836   14.756   3.9715   14.300   6.2948 0.4557152 7.442953 
1 1 1   -4   49   19 o   17.345   3.8097   2.0304   1.0754  -1.1213   1.5606   9.0163   3.4591   8.2846   3.8608   26.405   6.5688 -18.12089 7.619353 
1 1 1   -4   49   20 f   18.885   4.0327   4.3253   1.0974   4.5035   1.5913   3.9291   3.5359   19.899   4.1359   17.871   6.9242 2.028528 8.065326 
1 1 1   -4   49   21 o   17.772   4.3453   3.4585   1.1095   1.7725   1.5729   7.4957   3.7663   12.884   4.6965   22.660   7.3123 -9.775798 8.690567 
1 1 1   -4   49   22 o   10.143   4.3119   0.3840   1.5299   0.3840   1.5299  ?   ?    10.143   4.3119  ?   ?       ?      ? 
1 1 1   -4   49   23 o   8.2493   3.6419  -0.1137   1.1766  -0.1137   1.1766  ?   ?    8.2493   3.6419  ?   ?       ?      ? 
1 1 1   -4   49   24 o   13.779   4.2198   1.5193   1.0827   0.8940   1.4346   3.4437   4.4145   10.727   4.3290   16.832   7.2448 -6.105813 8.439654 
1 1 1   -4   49   25 o   12.150   4.8571   1.4162   1.7818   1.4162   1.7818  ?   ?    12.150   4.8571  ?   ?       ?      ? 
1 1 1   -4   50    1 o   16.031   2.5486   2.6235   0.8172   2.6235   0.8172  ?   ?    16.031   2.5486  ?   ?       ?      ? 
1 1 1   -4   50    2 f   15.363   2.2696   2.3992   0.6973   2.3992   0.6973  ?   ?    15.363   2.2696  ?   ?       ?      ? 
1 1 1   -4   50    3 o   19.332   1.8433   3.7786   0.7127   3.7786   0.7127  ?   ?    19.332   1.8433  ?   ?       ?      ? 
1 1 1   -4   50    4 o   36.890   1.2616   13.680   0.9308   13.680   0.9308  ?   ?    36.890   1.2616  ?   ?       ?      ? 
1 1 1   -4   50    5 o   35.715   1.2816   12.826   0.9155   12.826   0.9155  ?   ?    35.715   1.2816  ?   ?       ?      ? 
1 1 1   -4   50    6 o   7.2616   3.2969  -0.5407   1.0383  -0.5407   1.0383  ?   ?    7.2616   3.2969  ?   ?       ?      ? 
1 1 1   -4   50    7 o   8.7742   2.8954   0.7619   0.5898   0.7619   0.5898  ?   ?    8.7742   2.8954  ?   ?       ?      ? 
1 1 1   -4   50    8 f   14.907   2.1123   2.2579   0.6298   2.2579   0.6298  ?   ?    14.907   2.1123  ?   ?       ?      ? 
1 1 1   -4   50    9 o   17.523   2.1563   3.1242   0.7557   3.1242   0.7557  ?   ?    17.523   2.1563  ?   ?       ?      ? 
1 1 1   -4   50   10 o   11.641   3.3118   1.4531   0.8079   1.4531   0.8079  ?   ?    11.641   3.3118  ?   ?       ?      ? 
1 1 1   -4   50   11 o   8.8122   3.2510   0.6636   0.7557   0.6636   0.7557  ?   ?    8.8122   3.2510  ?   ?       ?      ? 
1 1 1   -4   50   12 o   9.3490   3.4273   0.7680   0.8387   0.7680   0.8387  ?   ?    9.3490   3.4273  ?   ?       ?      ? 
1 1 1   -4   50   13 o   10.291   3.3222  -0.4633   0.8934  -0.4762   1.3179  -0.4362   2.7740   8.3565   3.7595   12.225   5.4786 -3.868511 6.644475 
1 1 1   -4   50   14 o   14.560   3.7178   2.0124   0.9175   2.4453   1.2933   0.9554   3.1580   14.790   4.1845   14.330   6.1465 0.4599009 7.435673 
1 1 1   -4   50   15 o   20.326   3.7025   4.4409   0.9318   3.5604   1.3609   6.3529   2.9553   17.926   3.9044   22.725   6.2919 -4.799248 7.404939 
1 1 1   -4   50   16 o   14.406   4.0334   1.7515   0.8942   1.4100   1.1735   2.8447   3.7571   11.751   4.0785   17.061   6.9599 -5.310242 8.066895 
1 1 1   -4   50   17 o   12.742   3.6765   0.8962   0.9788   1.7326   1.3425  -1.3548   3.6127   12.736   4.3678   12.748   5.9151 -0.1209831E-01 7.352927 
1 1 1   -4   50   18 o   19.567   3.4196   4.8067   0.9831   6.2884   1.4500   1.6865   3.0536   24.435   2.9670   14.698   6.1622 9.737129 6.839292 
1 1 1   -4   50   19 o   35.257   2.8794   13.985   1.0530   14.389   1.4930   13.016   3.5727   37.450   1.9933   33.063   5.4029 4.387062 5.758845 
1 1 1   -4   50   20 o   14.677   4.1582   2.0077   0.9972   1.0906   1.3578   4.5435   3.7540   11.067   4.2903   18.287   7.1244 -7.220271 8.316475 
1 1 1   -4   50   21 o   18.518   3.7640   3.8707   1.3455   3.8707   1.3455  ?   ?    18.518   3.7640  ?   ?       ?      ? 
1 1 1   -4   50   22 o   13.007   4.7050   1.8739   1.5759   1.8739   1.5759  ?   ?    13.007   4.7050  ?   ?       ?      ? 
1 1 1   -4   50   23 o   10.165   4.6083  -0.3656   2.0183  -0.3656   2.0183  ?   ?    10.165   4.6083  ?   ?       ?      ? 
1 1 1   -4   50   24 o   15.111   5.0062   2.8723   1.7633   2.8723   1.7633  ?   ?    15.111   5.0062  ?   ?       ?      ? 
1 1 1   -4   51    1 o   23.989   1.8377   5.8245   0.8817   5.8245   0.8817  ?   ?    23.989   1.8377  ?   ?       ?      ? 
1 1 1   -4   51    2 o   16.218   2.1878   2.6757   0.7096   2.6757   0.7096  ?   ?    16.218   2.1878  ?   ?       ?      ? 
1 1 1   -4   51    3 o   15.445   2.2575   2.4299   0.6973   2.4299   0.6973  ?   ?    15.445   2.2575  ?   ?       ?      ? 
1 1 1   -4   51    4 o   7.7816   3.4358  -0.2396   1.0476  -0.2396   1.0476  ?   ?    7.7816   3.4358  ?   ?       ?      ? 
1 1 1   -4   51    5 o   23.404   1.5358   5.5265   0.7188   5.5265   0.7188  ?   ?    23.404   1.5358  ?   ?       ?      ? 
1 1 1   -4   51    6 o   15.246   2.2769   2.3716   0.6943   2.3716   0.6943  ?   ?    15.246   2.2769  ?   ?       ?      ? 
1 1 1   -4   51    7 o   17.862   1.9090   3.2379   0.6820   3.2379   0.6820  ?   ?    17.862   1.9090  ?   ?       ?      ? 
1 1 1   -4   51    8 o   18.158   1.9202   3.3485   0.6973   3.3485   0.6973  ?   ?    18.158   1.9202  ?   ?       ?      ? 
1 1 1   -4   51    9 o   13.145   2.9375   1.8586   0.7526   1.8586   0.7526  ?   ?    13.145   2.9375  ?   ?       ?      ? 
1 1 1   -4   51   10 o   11.862   4.0822   1.4254   1.1735   1.4254   1.1735  ?   ?    11.862   4.0822  ?   ?       ?      ? 
1 1 1   -4   51   11 o   8.2459   3.6445  -0.2335   1.1827  -0.2335   1.1827  ?   ?    8.2459   3.6445  ?   ?       ?      ? 
1 1 1   -4   51   12 o   12.086   3.3780   1.5882   0.8479   1.5882   0.8479  ?   ?    12.086   3.3780  ?   ?       ?      ? 
1 1 1   -4   51   13 o   16.299   3.7491   2.8495   0.8897   2.9645   1.2534   2.5682   3.0659   16.338   3.8869   16.260   6.4121 0.7826614E-01 7.498216 
1 1 1   -4   51   14 o   15.649   3.6103   2.6044   0.8548   2.9860   1.1858   1.6189   3.0628   16.418   3.6998   14.879   6.2006 1.539762 7.220527 
1 1 1   -4   51   15 o   15.576   3.6674   2.5671   0.8612   2.9245   1.1643   1.5514   3.3085   16.205   3.6761   14.946   6.3470 1.258818 7.334708 
1 1 1   -4   51   16 o   22.593   3.5673   6.1441   0.9492   6.5157   1.3793   5.3238   3.0443   24.963   2.7628   20.223   6.5779 4.739626 7.134568 
1 1 1   -4   51   17 o   22.869   3.6848   6.4019   1.0346   6.8413   1.5329   5.4897   3.1826   25.441   3.0128   20.297   6.7256 5.143490 7.369573 
1 1 1   -4   51   18 o   9.4797   3.2304  -2.1966   1.1370  -2.4791   1.8248  -1.7295   3.0167   7.8060   3.7789   11.153   5.2405 -3.347529 6.460842 
1 1 1   -4   51   19 o   18.636   3.9870   4.2608   1.0639   4.2209   1.5759   4.3438   3.2747   19.099   4.2375   18.172   6.7549 0.9271317 7.973988 
1 1 1   -4   51   20 o   11.133   3.5679  -0.1965   1.0550   0.5683   1.4746  -2.1197   3.7079   10.263   4.2914   12.002   5.7011 -1.738581 7.135732 
1 1 1   -4   51   21 f   20.963   3.9539   5.7426   1.1097   6.1931   1.5421   4.5865   3.9567   23.921   3.2234   18.004   7.2211 5.916601 7.907846 
1 1 1   -4   51   22 o   12.523   4.9640   1.5299   1.8463   1.5299   1.8463  ?   ?    12.523   4.9640  ?   ?       ?      ? 
1 1 1   -4   52    1 o   28.517   1.4866   8.2084   0.8479   8.2084   0.8479  ?   ?    28.517   1.4866  ?   ?       ?      ? 
1 1 1   -4   52    2 o   11.414   3.1445   1.4008   0.7404   1.4008   0.7404  ?   ?    11.414   3.1445  ?   ?       ?      ? 
1 1 1   -4   52    3 o   7.5032   2.9416   0.3686   0.6420   0.3686   0.6420  ?   ?    7.5032   2.9416  ?   ?       ?      ? 
1 1 1   -4   52    4 o   11.757   2.7940   1.4838   0.6482   1.4838   0.6482  ?   ?    11.757   2.7940  ?   ?       ?      ? 
1 1 1   -4   52    5 f   6.7963   3.1548  -0.8110   1.0291  -0.8110   1.0291  ?   ?    6.7963   3.1548  ?   ?       ?      ? 
1 1 1   -4   52    6 o   16.166   1.8718   2.6542   0.6052   2.6542   0.6052  ?   ?    16.166   1.8718  ?   ?       ?      ? 
1 1 1   -4   52    7 o   8.6623   2.9961   0.7188   0.6328   0.7188   0.6328  ?   ?    8.6623   2.9961  ?   ?       ?      ? 
1 1 1   -4   52    8 o   10.787   3.0434   1.2503   0.6851   1.2503   0.6851  ?   ?    10.787   3.0434  ?   ?       ?      ? 
1 1 1   -4   52    9 o   18.506   1.8426   3.4806   0.6820   3.4806   0.6820  ?   ?    18.506   1.8426  ?   ?       ?      ? 
1 1 1   -4   52   10 o   19.508   2.0314   3.8799   0.7926   3.8799   0.7926  ?   ?    19.508   2.0314  ?   ?       ?      ? 
1 1 1   -4   52   11 o   7.5894   3.4058  -0.3840   1.0752  -0.3840   1.0752  ?   ?    7.5894   3.4058  ?   ?       ?      ? 
1 1 1   -4   52   12 o   8.1556   3.6070  -0.2212   1.1612  -0.2212   1.1612  ?   ?    8.1556   3.6070  ?   ?       ?      ? 
1 1 1   -4   52   13 o   20.073   2.4564   4.1687   0.9861   4.1687   0.9861  ?   ?    20.073   2.4564  ?   ?       ?      ? 
1 1 1   -4   52   14 o   20.158   3.7480   4.5067   0.8872   4.0735   1.2165   5.6740   3.2778   19.627   3.0990   20.689   6.8255 -1.061701 7.496099 
1 1 1   -4   52   15 o   12.041   4.3303   1.4807   1.3332   1.4807   1.3332  ?   ?    12.041   4.3303  ?   ?       ?      ? 
1 1 1   -4   52   16 o   22.361   3.9115   5.3637   0.9346   4.2824   1.2442   8.6292   3.7571   20.041   3.1041   24.681   7.1808 -4.640701 7.823011 
1 1 1   -4   52   17 o   11.179   3.6864  -0.6698   1.0163  -1.7080   1.4223   1.9292   3.5604   7.1818   3.4453   15.175   6.5183 -7.993378 7.372811 
1 1 1   -4   52   18 o   10.654   4.5032   0.5315   1.6527   0.5315   1.6527  ?   ?    10.654   4.5032  ?   ?       ?      ? 
1 1 1   -4   52   19 o   10.366   4.2397   0.7373   1.3978   0.7373   1.3978  ?   ?    10.366   4.2397  ?   ?       ?      ? 
1 1 1   -4   52   20 o   12.018   5.0161   1.0537   2.0091   1.0537   2.0091  ?   ?    12.018   5.0161  ?   ?       ?      ? 
1 1 1   -4   52   21 o   10.680   4.6079   0.4762   1.7940   0.4762   1.7940  ?   ?    10.680   4.6079  ?   ?       ?      ? 
1 1 1   -4   53    1 o   8.0566   3.5581  -0.2181   1.1244  -0.2181   1.1244  ?   ?    8.0566   3.5581  ?   ?       ?      ? 
1 1 1   -4   53    2 o   21.837   1.6671   4.8323   0.7281   4.8323   0.7281  ?   ?    21.837   1.6671  ?   ?       ?      ? 
1 1 1   -4   53    3 o   8.9983   3.1294   0.7772   0.6912   0.7772   0.6912  ?   ?    8.9983   3.1294  ?   ?       ?      ? 
1 1 1   -4   53    4 o   9.3593   3.0111   0.9001   0.6390   0.9001   0.6390  ?   ?    9.3593   3.0111  ?   ?       ?      ? 
1 1 1   -4   53    5 f   7.3104   2.8695   0.3502   0.6113   0.3502   0.6113  ?   ?    7.3104   2.8695  ?   ?       ?      ? 
1 1 1   -4   53    6 o   9.3272   2.6863   0.9216   0.5284   0.9216   0.5284  ?   ?    9.3272   2.6863  ?   ?       ?      ? 
1 1 1   -4   53    7 o   22.102   1.3969   4.9306   0.6175   4.9306   0.6175  ?   ?    22.102   1.3969  ?   ?       ?      ? 
1 1 1   -4   53    8 o   15.993   2.1033   2.6143   0.6728   2.6143   0.6728  ?   ?    15.993   2.1033  ?   ?       ?      ? 
1 1 1   -4   53    9 o   8.5685   3.8097  -0.3011   1.3179  -0.3011   1.3179  ?   ?    8.5685   3.8097  ?   ?       ?      ? 
1 1 1   -4   53   10 o   25.307   1.5235   6.4881   0.7711   6.4881   0.7711  ?   ?    25.307   1.5235  ?   ?       ?      ? 
1 1 1   -4   53   11 o   7.7471   3.0891   0.3717   0.7188   0.3717   0.7188  ?   ?    7.7471   3.0891  ?   ?       ?      ? 
1 1 1   -4   53   12 o   14.392   3.0206   2.2579   0.8417   2.2579   0.8417  ?   ?    14.392   3.0206  ?   ?       ?      ? 
1 1 1   -4   53   13 o   16.098   2.9120   2.8017   0.9032   2.8017   0.9032  ?   ?    16.098   2.9120  ?   ?       ?      ? 
1 1 1   -4   53   14 o   8.7872   3.8735  -0.1044   1.3240  -0.1044   1.3240  ?   ?    8.7872   3.8735  ?   ?       ?      ? 
1 1 1   -4   53   15 o   9.0033   4.0274  -0.2888   1.4930  -0.2888   1.4930  ?   ?    9.0033   4.0274  ?   ?       ?      ? 
1 1 1   -4   53   16 o   11.995   4.2378   1.5206   1.2718   1.5206   1.2718  ?   ?    11.995   4.2378  ?   ?       ?      ? 
1 1 1   -4   53   17 o   14.990   3.8987   2.5989   1.1796   2.5989   1.1796  ?   ?    14.990   3.8987  ?   ?       ?      ? 
1 1 1   -4   53   18 o   17.046   3.7052   3.3431   0.8651   2.3808   1.2841   5.3299   2.6511   14.242   4.2156   19.850   6.0946 -5.607936 7.410436 
1 1 1   -4   53   19 o   15.192   4.3161   2.7556   1.3732   2.7556   1.3732  ?   ?    15.192   4.3161  ?   ?       ?      ? 
1 1 1   -4   54    1 o   7.7052   3.1789   0.2396   0.7926   0.2396   0.7926  ?   ?    7.7052   3.1789  ?   ?       ?      ? 
1 1 1   -4   54    2 o   17.242   2.0756   3.0382   0.7158   3.0382   0.7158  ?   ?    17.242   2.0756  ?   ?       ?      ? 
1 1 1   -4   54    3 o   6.4856   3.0631  -1.1244   1.0568  -1.1244   1.0568  ?   ?    6.4856   3.0631  ?   ?       ?      ? 
1 1 1   -4   54    4 o   7.9761   3.5339  -0.2427   1.1213  -0.2427   1.1213  ?   ?    7.9761   3.5339  ?   ?       ?      ? 
1 1 1   -4   54    5 o   20.700   1.3134   4.3254   0.5437   4.3254   0.5437  ?   ?    20.700   1.3134  ?   ?       ?      ? 
1 1 1   -4   54    6 o   15.622   2.3892   2.5190   0.7465   2.5190   0.7465  ?   ?    15.622   2.3892  ?   ?       ?      ? 
1 1 1   -4   54    7 o   10.702   3.0421   1.2411   0.6820   1.2411   0.6820  ?   ?    10.702   3.0421  ?   ?       ?      ? 
1 1 1   -4   54    8 o   7.3364   2.6228   0.4884   0.4884   0.4884   0.4884  ?   ?    7.3364   2.6228  ?   ?       ?      ? 
1 1 1   -4   54    9 o   15.632   1.9652   2.5006   0.6144   2.5006   0.6144  ?   ?    15.632   1.9652  ?   ?       ?      ? 
1 1 1   -4   54   10 o   35.977   1.1826   13.056   0.8509   13.056   0.8509  ?   ?    35.977   1.1826  ?   ?       ?      ? 
1 1 1   -4   54   11 f   6.9899   2.9348   0.1352   0.6943   0.1352   0.6943  ?   ?    6.9899   2.9348  ?   ?       ?      ? 
1 1 1   -4   54   12 o   8.7173   3.8656  -0.1812   1.3455  -0.1812   1.3455  ?   ?    8.7173   3.8656  ?   ?       ?      ? 
1 1 1   -4   54   13 o   8.8367   3.4897   0.5683   0.9093   0.5683   0.9093  ?   ?    8.8367   3.4897  ?   ?       ?      ? 
1 1 1   -4   54   14 o   18.694   2.6785   3.6680   1.0015   3.6680   1.0015  ?   ?    18.694   2.6785  ?   ?       ?      ? 
1 1 1   -4   54   15 o   10.725   4.2006   0.9953   1.3087   0.9953   1.3087  ?   ?    10.725   4.2006  ?   ?       ?      ? 
1 1 1   -4   54   16 o   11.813   4.1989   1.4991   1.2503   1.4991   1.2503  ?   ?    11.813   4.1989  ?   ?       ?      ? 
1 1 1   -4   54   17 o   10.295   4.2145   0.7311   1.3824   0.7311   1.3824  ?   ?    10.295   4.2145  ?   ?       ?      ? 
1 1 1   -4   54   18 o   24.754   2.9970   6.6140   1.4838   6.6140   1.4838  ?   ?    24.754   2.9970  ?   ?       ?      ? 
1 1 1   -4   55    1 o   11.703   3.2560   1.5022   0.7895   1.5022   0.7895  ?   ?    11.703   3.2560  ?   ?       ?      ? 
1 1 1   -4   55    2 o   11.203   3.9175   1.2810   1.0844   1.2810   1.0844  ?   ?    11.203   3.9175  ?   ?       ?      ? 
1 1 1   -4   55    3 o   17.532   1.6033   3.1212   0.5622   3.1212   0.5622  ?   ?    17.532   1.6033  ?   ?       ?      ? 
1 1 1   -4   55    4 o   10.604   4.6482   0.0522   1.8831   0.0522   1.8831  ?   ?    10.604   4.6482  ?   ?       ?      ? 
1 1 1   -4   55    5 o   15.832   5.2029   2.9460   1.9046   2.9460   1.9046  ?   ?    15.832   5.2029  ?   ?       ?      ? 
1 1 1   -4   55    6 o   16.794   5.4308   3.4007   2.0767   3.4007   2.0767  ?   ?    16.794   5.4308  ?   ?       ?      ? 
1 1 1   -4   55    7 o   11.525   4.9177   0.5683   2.0029   0.5683   2.0029  ?   ?    11.525   4.9177  ?   ?       ?      ? 
1 1 1   -4   55    8 f   15.462   5.5373   2.8078   2.1780   2.8078   2.1780  ?   ?    15.462   5.5373  ?   ?       ?      ? 
1 1 1   -4   55    9 o   13.517   5.3759   1.7695   2.1719   1.7695   2.1719  ?   ?    13.517   5.3759  ?   ?       ?      ? 
1 1 1   -4   55   10 o   14.321   2.9220   2.2426   0.8079   2.2426   0.8079  ?   ?    14.321   2.9220  ?   ?       ?      ? 
1 1 1   -4   55   11 o   11.743   2.7307   1.5022   0.6298   1.5022   0.6298  ?   ?    11.743   2.7307  ?   ?       ?      ? 
1 1 1   -4   55   12 o   24.109   1.5800   5.9167   0.7619   5.9167   0.7619  ?   ?    24.109   1.5800  ?   ?       ?      ? 
1 1 1   -4   55   13 o   8.7391   3.3557   0.6328   0.8264   0.6328   0.8264  ?   ?    8.7391   3.3557  ?   ?       ?      ? 
1 1 1   -4   55   14 o   10.235   3.7903   1.0138   1.0291   1.0138   1.0291  ?   ?    10.235   3.7903  ?   ?       ?      ? 
1 1 1   -4   55   15 o   10.320   3.8504   1.0260   1.0660   1.0260   1.0660  ?   ?    10.320   3.8504  ?   ?       ?      ? 
1 1 1   -4   55   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   56    1 o   18.381   2.0222   3.4744   0.7434   3.4744   0.7434  ?   ?    18.381   2.0222  ?   ?       ?      ? 
1 1 1   -4   56    2 o   7.6600   3.2501   0.1352   0.8663   0.1352   0.8663  ?   ?    7.6600   3.2501  ?   ?       ?      ? 
1 1 1   -4   56    3 o   13.059   5.1505   1.6282   1.9784   1.6282   1.9784  ?   ?    13.059   5.1505  ?   ?       ?      ? 
1 1 1   -4   56    4 f   15.963   5.1399   3.0966   1.8616   3.0966   1.8616  ?   ?    15.963   5.1399  ?   ?       ?      ? 
1 1 1   -4   56    5 o   9.5419   4.2556  -0.2212   1.6558  -0.2212   1.6558  ?   ?    9.5419   4.2556  ?   ?       ?      ? 
1 1 1   -4   56    6 o   11.148   4.6698   0.7127   1.7510   0.7127   1.7510  ?   ?    11.148   4.6698  ?   ?       ?      ? 
1 1 1   -4   56    7 o   12.415   5.0552   1.2257   1.9784   1.2257   1.9784  ?   ?    12.415   5.0552  ?   ?       ?      ? 
1 1 1   -4   56    8 o   9.6728   4.2800  -0.1137   1.6374  -0.1137   1.6374  ?   ?    9.6728   4.2800  ?   ?       ?      ? 
1 1 1   -4   56    9 o   8.4895   3.9919  -1.4100   1.7572  -1.4100   1.7572  ?   ?    8.4895   3.9919  ?   ?       ?      ? 
1 1 1   -4   56   10 o   15.965   6.0328   3.1519   2.6358   3.1519   2.6358  ?   ?    15.965   6.0328  ?   ?       ?      ? 
1 1 1   -4   56   11 o   16.502   5.9276   3.4990   2.4975   3.4990   2.4975  ?   ?    16.502   5.9276  ?   ?       ?      ? 
1 1 1   -4   56   12 o   18.218   1.6188   3.3884   0.5898   3.3884   0.5898  ?   ?    18.218   1.6188  ?   ?       ?      ? 
1 1 1   -4   56   13 o   11.537   5.0933   0.3441   2.3009   0.3441   2.3009  ?   ?    11.537   5.0933  ?   ?       ?      ? 
1 1 1   -4   56   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   57    1 o   12.609   3.5521   1.7848   0.9339   1.7848   0.9339  ?   ?    12.609   3.5521  ?   ?       ?      ? 
1 1 1   -4   57    2 o   14.212   5.4068   2.1873   2.1289   2.1873   2.1289  ?   ?    14.212   5.4068  ?   ?       ?      ? 
1 1 1   -4   57    3 o   11.844   4.9604   0.8940   1.9753   0.8940   1.9753  ?   ?    11.844   4.9604  ?   ?       ?      ? 
1 1 1   -4   57    4 o   10.907   4.7097   0.4024   1.8770   0.4024   1.8770  ?   ?    10.907   4.7097  ?   ?       ?      ? 
1 1 1   -4   57    5 o   13.309   5.2841   1.7449   2.0951   1.7449   2.0951  ?   ?    13.309   5.2841  ?   ?       ?      ? 
1 1 1   -4   57    6 o   11.485   4.9157   0.6636   2.0122   0.6636   2.0122  ?   ?    11.485   4.9157  ?   ?       ?      ? 
1 1 1   -4   57    7 o   8.8882   4.3573  -3.9229   2.6296  -3.9229   2.6296  ?   ?    8.8882   4.3573  ?   ?       ?      ? 
1 1 1   -4   57    8 o   13.927   5.2857   2.1658   2.0306   2.1658   2.0306  ?   ?    13.927   5.2857  ?   ?       ?      ? 
1 1 1   -4   57    9 o   10.546   4.5976   0.2826   1.8217   0.2826   1.8217  ?   ?    10.546   4.5976  ?   ?       ?      ? 
1 1 1   -4   57   10 o   15.081   5.1882   2.7924   1.8954   2.7924   1.8954  ?   ?    15.081   5.1882  ?   ?       ?      ? 
1 1 1   -4   57   11 o   9.0405   4.1359  -0.6144   1.6927  -0.6144   1.6927  ?   ?    9.0405   4.1359  ?   ?       ?      ? 
1 1 1   -4   58    1 f   16.678   5.8072   3.5942   2.3808   3.5942   2.3808  ?   ?    16.678   5.8072  ?   ?       ?      ? 
1 1 1   -4   58    2 o   9.5479   4.4963  -1.5759   2.2456  -1.5759   2.2456  ?   ?    9.5479   4.4963  ?   ?       ?      ? 
1 1 1   -4   58    3 o   12.270   5.0512   1.2257   1.9968   1.2257   1.9968  ?   ?    12.270   5.0512  ?   ?       ?      ? 
1 1 1   -4   58    4 f   17.981   5.0425   4.0366   1.8862   4.0366   1.8862  ?   ?    17.981   5.0425  ?   ?       ?      ? 
1 1 1   -4   58    5 o   12.867   5.4084   1.3025   2.3624   1.3025   2.3624  ?   ?    12.867   5.4084  ?   ?       ?      ? 
1 1 1   -4   58    6 o   13.629   5.2793   2.0306   2.0552   2.0306   2.0552  ?   ?    13.629   5.2793  ?   ?       ?      ? 
1 1 1   -4   58    7 o   13.369   5.4684   1.7418   2.3255   1.7418   2.3255  ?   ?    13.369   5.4684  ?   ?       ?      ? 
1 1 1   -4   58    8 o   9.8719   4.5602  -0.7803   2.1166  -0.7803   2.1166  ?   ?    9.8719   4.5602  ?   ?       ?      ? 
1 1 1   -4   59    1 o   9.9588   4.5862  -0.6697   2.1197  -0.6697   2.1197  ?   ?    9.9588   4.5862  ?   ?       ?      ? 
1 1 1   -4   59    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    5 o  223.027   2.9378  497.793   13.099  497.793   13.099  497.793   13.099  223.027   2.9378  223.027   2.9378 0.000000 0.000000 
1 1 1   -3    0    6 o   91.031   1.6041   82.950   2.9184   82.950   2.9184   82.950   2.9184   91.031   1.6041   91.031   1.6041 0.000000 0.000000 
1 1 1   -3    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    8 o  146.178   2.2604  213.863   6.6048  213.863   6.6048  213.863   6.6048  146.178   2.2604  146.178   2.2604 0.000000 0.000000 
1 1 1   -3    0    9 o   60.791   1.3457   37.011   1.6343   37.011   1.6343   37.011   1.6343   60.791   1.3457   60.791   1.3457 0.000000 0.000000 
1 1 1   -3    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0   13 o  436.187   5.7185  1904.41   49.868  1904.41   49.868  1904.41   49.868  436.187   5.7185  436.187   5.7185 0.000000 0.000000 
1 1 1   -3    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0   16 o  158.851   2.2888  252.518   7.2683  252.518   7.2683  252.518   7.2683  158.851   2.2888  158.851   2.2888 0.000000 0.000000 
1 1 1   -3    0   17 o  115.187   1.8119  132.790   4.1718  132.790   4.1718  132.790   4.1718  115.187   1.8119  115.187   1.8119 0.000000 0.000000 
1 1 1   -3    0   18 o  185.504   2.6575  344.405   9.8550  344.405   9.8550  344.405   9.8550  185.504   2.6575  185.504   2.6575 0.000000 0.000000 
1 1 1   -3    0   19 o   44.311   1.5641   19.710   1.3824   19.710   1.3824   19.710   1.3824   44.311   1.5641   44.311   1.5641 0.000000 0.000000 
1 1 1   -3    0   20 o  123.491   2.4213  152.724   5.9750  152.724   5.9750  152.724   5.9750  123.491   2.4213  123.491   2.4213 0.000000 0.000000 
1 1 1   -3    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0   22 o  197.431   2.6603  390.196   10.500  390.196   10.500  390.196   10.500  197.431   2.6603  197.431   2.6603 0.000000 0.000000 
1 1 1   -3    0   23 o  289.759   3.7693  840.913   21.836  840.913   21.836  840.913   21.836  289.759   3.7693  289.759   3.7693 0.000000 0.000000 
1 1 1   -3    0   24 o  456.281   7.4683  2092.43   68.112  2092.43   68.112  2092.43   68.112  456.281   7.4683  456.281   7.4683 0.000000 0.000000 
1 1 1   -3    0   25 o  200.143   2.8508  401.120   11.406  401.120   11.406  401.120   11.406  200.143   2.8508  200.143   2.8508 0.000000 0.000000 
1 1 1   -3    0   26 o  166.355   2.3611  277.073   7.8520  277.073   7.8520  277.073   7.8520  166.355   2.3611  166.355   2.3611 0.000000 0.000000 
1 1 1   -3    0   27 o   53.786   1.9014   29.052   2.0398   29.052   2.0398   29.052   2.0398   53.786   1.9014   53.786   1.9014 0.000000 0.000000 
1 1 1   -3    0   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0   29 o   26.788   2.6506   7.3974   1.3947   7.3974   1.3947   7.3974   1.3947   26.788   2.6506   26.788   2.6506 0.000000 0.000000 
1 1 1   -3    0   30 o   73.116   1.5835   53.582   2.3132   53.582   2.3132   53.582   2.3132   73.116   1.5835   73.116   1.5835 0.000000 0.000000 
1 1 1   -3    0   31 o  102.117   1.9660  104.565   4.0120  104.565   4.0120  104.565   4.0120  102.117   1.9660  102.117   1.9660 0.000000 0.000000 
1 1 1   -3    0   32 o  141.131   2.2640  199.852   6.3867  199.852   6.3867  199.852   6.3867  141.131   2.2640  141.131   2.2640 0.000000 0.000000 
1 1 1   -3    0   33 o  167.863   2.4929  282.971   8.3650  282.971   8.3650  282.971   8.3650  167.863   2.4929  167.863   2.4929 0.000000 0.000000 
1 1 1   -3    0   34 o   91.485   2.0355   84.065   3.7202   84.065   3.7202   84.065   3.7202   91.485   2.0355   91.485   2.0355 0.000000 0.000000 
1 1 1   -3    0   35 f   48.250   2.1613   23.516   2.0767   23.516   2.0767   23.516   2.0767   48.250   2.1613   48.250   2.1613 0.000000 0.000000 
1 1 1   -3    0   36 o  143.774   2.4641  208.300   7.0810  208.300   7.0810  208.300   7.0810  143.774   2.4641  143.774   2.4641 0.000000 0.000000 
1 1 1   -3    0   37 o   36.978   2.1460   13.898   1.5759   13.898   1.5759   13.898   1.5759   36.978   2.1460   36.978   2.1460 0.000000 0.000000 
1 1 1   -3    0   38 o   56.534   1.8738   32.244   2.1135   32.244   2.1135   32.244   2.1135   56.534   1.8738   56.534   1.8738 0.000000 0.000000 
1 1 1   -3    0   39 o   33.629   2.8531   11.720   1.8924   11.720   1.8924   11.720   1.8924   33.629   2.8531   33.629   2.8531 0.000000 0.000000 
1 1 1   -3    0   40 o   9.6982   5.1942   1.4623   1.3640   1.4623   1.3640   1.4623   1.3640   9.6982   5.1942   9.6982   5.1942 0.000000 0.000000 
1 1 1   -3    0   41 o   50.121   2.1507   25.547   2.1473   25.547   2.1473   25.547   2.1473   50.121   2.1507   50.121   2.1507 0.000000 0.000000 
1 1 1   -3    0   42 o   31.116   2.8229   10.147   1.7295   10.147   1.7295   10.147   1.7295   31.116   2.8229   31.116   2.8229 0.000000 0.000000 
1 1 1   -3    0   43 o   17.758   6.9658   4.8169   2.3593   4.8169   2.3593   4.8169   2.3593   17.758   6.9658   17.758   6.9658 0.000000 0.000000 
1 1 1   -3    0   44 o   50.798   2.5844   26.680   2.6112   26.680   2.6112   26.680   2.6112   50.798   2.5844   50.798   2.5844 0.000000 0.000000 
1 1 1   -3    1    1 o  198.280   1.8450  392.876   5.1577  384.433   9.8058  402.244   10.881  196.038   2.5010  200.522   2.7132 -4.484253 3.690027 
1 1 1   -3    1    2 o  295.951   3.7267  872.526   15.518  965.335   33.669  793.180   28.785  310.460   5.4225  281.442   5.1138 29.01758 7.453435 
1 1 1   -3    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1    5 o  279.229   2.4760  778.503   9.7493  820.749   20.665  740.772   18.457  286.379   3.6080  272.080   3.3918 14.29837 4.951966 
1 1 1   -3    1    6 o   72.297   0.9436   49.400   0.8881   65.449   2.5037   40.578   1.3763   80.895   1.5475   63.699   1.0803 17.19601 1.887261 
1 1 1   -3    1    7 o   71.103   0.8966   50.455   0.8997   55.059   1.8862   46.255   1.7203   74.198   1.2711   68.008   1.2648 6.190620 1.793122 
1 1 1   -3    1    8 o   63.260   0.8235   39.775   0.7327   45.585   1.5913   34.818   1.3578   67.514   1.1785   59.005   1.1506 8.509731 1.647032 
1 1 1   -3    1    9 o  222.309   2.1202  492.106   6.6362  448.871   12.371  542.137   14.316  211.827   2.9201  232.791   3.0748 -20.96404 4.240385 
1 1 1   -3    1   10 o  129.850   1.4327  168.258   2.6253  184.477   5.5112  153.505   5.0135  135.812   2.0290  123.888   2.0234 11.92425 2.865453 
1 1 1   -3    1   11 f  329.688   2.8973  1073.75   13.304  1230.27   30.619  953.496   23.525  350.655   4.3659  308.722   3.8101 41.93268 5.794679 
1 1 1   -3    1   12 o  247.416   2.3717  607.352   8.1951  667.450   18.506  559.586   14.709  258.307   3.5821  236.525   3.1093 21.78122 4.743369 
1 1 1   -3    1   13 o  288.059   3.7672   0.0000   0.0000  ?   ?   830.097   21.704  ?   ?   288.059   3.7672      ?      ? 
1 1 1   -3    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1   15 o  236.719   4.6939  560.722   22.223  560.722   22.223  ?   ?   236.719   4.6939  ?   ?       ?      ? 
1 1 1   -3    1   16 o  245.150   2.3857  600.863   8.2664  622.768   16.979  580.079   16.110  249.501   3.4026  240.800   3.3450 8.701309 4.771441 
1 1 1   -3    1   17 o  182.469   1.9669  333.030   5.0747  328.667   10.012  337.514   10.291  181.257   2.7617  183.680   2.8014 -2.422409 3.933817 
1 1 1   -3    1   18 o   64.071   1.0972   40.971   0.9924   44.009   2.0828   38.206   1.8954   66.335   1.5699   61.807   1.5333 4.527695 2.194499 
1 1 1   -3    1   19 o  369.956   4.8249  1371.23   35.700  1371.23   35.700  ?   ?   369.956   4.8249  ?   ?       ?      ? 
1 1 1   -3    1   20 o  297.286   3.0553  885.192   12.840  861.050   25.117  910.442   26.269  293.146   4.2840  301.426   4.3574 -8.280182 6.110594 
1 1 1   -3    1   21 o  204.562   2.1605  418.438   6.2421  401.513   12.018  436.730   12.988  200.267   3.0004  208.857   3.1094 -8.589737 4.320977 
1 1 1   -3    1   22 o  202.794   2.1243  411.686   6.0907  419.205   12.399  404.425   11.972  204.612   3.0298  200.977   2.9783 3.634842 4.248541 
1 1 1   -3    1   23 o   58.427   1.0917   34.154   0.9010   33.979   1.8493   34.320   1.7572   58.281   1.5866   58.574   1.5000 -0.2928619 2.183378 
1 1 1   -3    1   24 o  175.817   2.4497  302.981   5.9642  250.279   10.303  375.420   14.162  158.074   3.2591  193.560   3.6583 -35.48589 4.899446 
1 1 1   -3    1   25 o   93.139   1.3709   84.849   1.7578   72.425   2.9952  102.497   4.2547   85.078   1.7603  101.199   2.1022 -16.12057 2.741816 
1 1 1   -3    1   26 o   26.105   1.7507   6.7573   0.6396   8.3251   1.4193   5.4712   1.1643   28.834   2.4611   23.375   2.4905 5.459412 3.501312 
1 1 1   -3    1   27 o   35.257   1.5696   12.779   0.7372   18.841   1.5636   7.3728   1.3947   43.386   1.8020   27.128   2.5706 16.25818 3.139292 
1 1 1   -3    1   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1   29 o   35.828   1.3830   12.844   0.6840   12.718   1.2104   13.007   1.5729   35.636   1.6983   36.020   2.1833 -0.3846436 2.766021 
1 1 1   -3    1   30 o   96.037   1.2922   92.415   1.7534   93.644   3.6127   91.257   3.4068   96.652   1.8689   95.422   1.7851 1.229561 2.584489 
1 1 1   -3    1   31 o  180.439   1.9321  327.735   4.9070  325.742   10.374  329.524   9.3112  179.854   2.8840  181.024   2.5718 -1.169983 3.864183 
1 1 1   -3    1   32 o   91.230   1.3915   83.454   1.7933   78.665   3.4621   88.599   3.7202   88.521   1.9556   93.940   1.9801 -5.419052 2.782974 
1 1 1   -3    1   33 o  129.618   1.4564  168.779   2.6688  175.260   5.4313  162.518   5.2470  132.065   2.0563  127.171   2.0630 4.893608 2.912755 
1 1 1   -3    1   34 o   41.876   1.5204   17.659   0.8638   17.698   1.4838   17.606   2.0675   41.975   1.7674   41.777   2.4744 0.1982574 3.040793 
1 1 1   -3    1   35 o   22.544   2.7816   5.3254   0.8592   6.4942   1.7787   4.2332   1.6620   25.205   3.5284   19.883   4.3010 5.321749 5.563110 
1 1 1   -3    1   36 o   13.720   3.1130   1.8412   0.7261   0.7557   1.7879   2.5835   1.2227   11.931   4.8255   15.509   3.9340 -3.577983 6.225919 
1 1 1   -3    1   37 o   20.287   3.0842   4.4969   0.8535   4.7309   1.5852   4.2240   1.8493   21.002   3.9195   19.571   4.7631 1.431641 6.168416 
1 1 1   -3    1   38 o   9.1044   2.8754  -0.5144   0.7299  -0.9769   1.2595   0.1229   1.7357   7.5571   3.5011   10.652   4.5623 -3.094554 5.750883 
1 1 1   -3    1   39 o   17.345   2.8419   3.2734   0.8142   0.4915   1.7172   5.7815   1.5483   11.118   4.6388   23.571   3.2843 -12.45301 5.683735 
1 1 1   -3    1   40 o   48.227   1.4142   23.691   0.9638   22.681   1.9292   24.699   1.9261   47.180   2.0445   49.274   1.9545 -2.093906 2.828487 
1 1 1   -3    1   41 o   10.884   3.2822  -0.1167   0.9602  -1.6896   2.0152   1.3148   1.8340   9.1461   4.2941   12.623   4.9651 -3.476487 6.564468 
1 1 1   -3    1   42 o   29.189   2.8226   9.7430   1.0502   11.836   1.9108   7.1885   2.3316   33.586   2.8446   24.792   4.8761 8.793705 5.645162 
1 1 1   -3    1   43 o   28.307   2.6723   9.1288   0.9759   11.114   1.8063   6.7953   2.1228   32.482   2.7805   24.132   4.5645 8.350121 5.344697 
1 1 1   -3    1   44 o   20.055   3.5712   4.9856   1.0045   5.0565   2.2303   4.9275   1.8278   19.864   5.4512   20.247   4.6150 -0.3828621 7.142417 
1 1 1   -3    2    1 o  122.437   1.2779  149.959   2.2118  155.919   4.4483  144.064   4.3991  124.857   1.7813  120.016   1.8327 4.840988 2.555773 
1 1 1   -3    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2    3 o  177.285   1.9685  314.359   4.7710  313.952   8.2944  314.910   11.231  177.161   2.3409  177.409   3.1653 -0.2484436 3.936921 
1 1 1   -3    2    4 o  322.353   5.5178   0.0000   0.0000  ?   ?   1040.89   35.574  ?   ?   322.353   5.5178      ?      ? 
1 1 1   -3    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2    6 o  220.367   2.1409  486.634   6.6564  510.606   13.077  461.783   13.557  225.908   2.8944  214.827   3.1553 11.08208 4.281756 
1 1 1   -3    2    7 f  187.234   1.8863  350.631   4.9912  354.392   10.236  347.053   9.7413  188.212   2.7192  186.256   2.6150 1.955978 3.772623 
1 1 1   -3    2    8 o  173.544   1.8179  298.315   4.4157  264.840   7.9565  340.061   9.9226  162.714   2.4449  184.373   2.6909 -21.65906 3.635733 
1 1 1   -3    2    9 o  184.357   1.9198  339.294   4.9941  373.988   10.460  307.596   9.5570  193.358   2.7049  175.357   2.7250 18.00119 3.839532 
1 1 1   -3    2   10 o  128.790   2.2768   0.0000   0.0000  ?   ?   165.897   5.8644  ?   ?   128.790   2.2768      ?      ? 
1 1 1   -3    2   11 o  302.195   2.8324  900.203   11.908  785.067   20.942  1051.97   27.605  280.134   3.7378  324.256   4.2567 -44.12222 5.664844 
1 1 1   -3    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2   15 o  346.098   4.3962  1199.51   21.504  1140.03   42.688  1259.89   43.331  337.444   6.3253  354.753   6.1071 -17.30911 8.792397 
1 1 1   -3    2   16 o  226.963   2.1243  514.191   6.8045  483.394   12.964  548.213   14.322  219.827   2.9486  234.099   3.0589 -14.27219 4.248676 
1 1 1   -3    2   17 o   31.597   1.2189   9.3123   0.5116   14.543   1.3947   6.2822   0.8079   38.132   1.8288   25.063   1.6118 13.06911 2.437699 
1 1 1   -3    2   18 o  462.584   3.9117  2142.80   25.578  2224.14   52.374  2065.15   49.994  471.156   5.5581  454.012   5.5058 17.14383 7.823416 
1 1 1   -3    2   19 o  299.656   2.8969  898.500   12.266  843.915   23.876  956.169   25.224  290.302   4.1122  309.010   4.0815 -18.70795 5.793829 
1 1 1   -3    2   20 o  346.450   3.2600  1198.12   15.887  1121.43   29.513  1287.55   34.413  334.523   4.4112  358.376   4.8012 -23.85281 6.519935 
1 1 1   -3    2   21 o  348.013   3.1915  1214.14   15.706  1190.52   31.199  1238.09   31.629  344.602   4.5269  351.425   4.5001 -6.823792 6.383076 
1 1 1   -3    2   22 f  315.128   4.0851   0.0000   0.0000  ?   ?   995.413   25.746  ?   ?   315.128   4.0851      ?      ? 
1 1 1   -3    2   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2   24 o  237.617   2.9928  564.760   10.026  598.416   21.304  534.841   18.939  244.267   4.3609  230.967   4.0999 13.30029 5.985517 
1 1 1   -3    2   25 o  227.596   2.2174  516.240   7.1030  464.809   13.207  576.095   15.369  215.404   3.0655  239.788   3.2047 -24.38437 4.434841 
1 1 1   -3    2   26 o  109.573   1.5213  117.704   2.2874  103.308   3.8830  138.341   5.5665  101.600   1.9109  117.547   2.3678 -15.94652 3.042687 
1 1 1   -3    2   27 o  188.523   2.0479  354.600   5.4065  336.528   9.8611  376.535   11.969  183.260   2.6905  193.785   3.0881 -10.52469 4.095715 
1 1 1   -3    2   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2   29 o  102.057   1.4430  104.061   2.0770   94.869   3.9322  114.352   4.4022   97.297   2.0207  106.817   2.0606 -9.519836 2.886068 
1 1 1   -3    2   30 o  107.232   1.3535  115.018   2.0452  109.965   3.8554  120.726   4.3561  104.740   1.8404  109.724   1.9850 -4.984039 2.706951 
1 1 1   -3    2   31 o  153.081   1.6441  234.953   3.5530  251.704   7.4465  219.666   6.7953  158.281   2.3523  147.881   2.2975 10.40016 3.288168 
1 1 1   -3    2   32 o   61.605   1.2959   37.942   1.1252   41.638   2.4023   34.686   2.1166   64.413   1.8648   58.797   1.7999 5.615490 2.591737 
1 1 1   -3    2   33 o  111.158   1.4643  123.609   2.2925  138.793   4.9213  110.368   4.2916  117.513   2.0939  104.803   2.0475 12.71062 2.928601 
1 1 1   -3    2   34 o  100.953   1.4387  102.427   2.0402  101.152   3.8093  103.898   4.3930  100.316   1.8986  101.591   2.1621 -1.275383 2.877398 
1 1 1   -3    2   35 o   44.033   1.5717   20.067   0.9413   15.523   2.0152   24.051   1.7664   39.167   2.5726   48.898   1.8062 -9.731579 3.143363 
1 1 1   -3    2   36 o  138.439   1.7763  193.975   3.4592  201.345   7.4342  187.561   6.4696  140.792   2.6402  136.087   2.3770 4.704788 3.552549 
1 1 1   -3    2   37 o   17.712   3.1753   3.4271   0.7924   3.2840   1.4715   3.5942   1.7172   17.353   4.2646   18.072   4.7056 -0.7190037 6.350504 
1 1 1   -3    2   38 o   22.687   2.5497   5.5959   0.7630   7.0717   1.4684   3.9997   1.5882   26.267   2.7952   19.108   4.2651 7.158188 5.099427 
1 1 1   -3    2   39 o   44.752   1.5191   20.365   0.9607   20.930   1.9784   19.833   1.8678   45.343   2.1816   44.162   2.1147 1.180374 3.038277 
1 1 1   -3    2   40 o   48.770   1.5485   24.244   1.0375   24.751   2.4207   23.863   1.8155   49.076   2.4663   48.465   1.8731 0.6112251 3.096943 
1 1 1   -3    2   41 o   21.840   3.4681   5.5115   1.0431   5.5050   2.2026   5.5173   1.9814   21.688   5.1482   21.992   4.6485 -0.3030949 6.936300 
1 1 1   -3    2   42 o   36.741   2.2969   14.369   1.1935   14.346   2.3900   14.392   2.3839   36.707   3.2555   36.776   3.2411 -0.6880188E-01 4.593825 
1 1 1   -3    2   43 o   23.189   3.0988   6.1528   0.9953   6.9611   2.0736   5.4067   1.9139   24.942   4.1569   21.437   4.5967 3.504545 6.197523 
1 1 1   -3    2   44 o   38.204   1.9459   15.446   1.0420   15.099   1.9261   15.855   2.2702   37.897   2.5413   38.511   2.9475 -0.6136627 3.891773 
1 1 1   -3    3    1 o  206.414   2.3015  406.444   5.9419  498.810   17.636  359.513   8.9610  223.248   3.9499  189.580   2.3634 33.66806 4.602999 
1 1 1   -3    3    2 o  227.071   2.4964  511.620   7.5611  538.011   19.129  494.371   12.503  231.845   4.1255  222.297   2.8122 9.547607 4.992800 
1 1 1   -3    3    3 o  355.598   3.4236  1265.32   24.349  1265.32   24.349  ?   ?   355.598   3.4236  ?   ?       ?      ? 
1 1 1   -3    3    4 o  308.264   3.8224  945.073   16.484  874.475   29.789  1032.53   36.904  295.501   5.0405  321.028   5.7478 -25.52679 7.644808 
1 1 1   -3    3    5 o  286.531   3.5766  821.627   20.496  821.627   20.496  ?   ?   286.531   3.5766  ?   ?       ?      ? 
1 1 1   -3    3    6 o  122.086   1.8343   0.0000   0.0000  ?   ?   149.081   4.4790  ?   ?   122.086   1.8343      ?      ? 
1 1 1   -3    3    7 f  130.234   1.3750  165.197   2.4683  209.289   5.9750  134.163   4.2056  144.650   2.0653  115.818   1.8156 28.83257 2.749908 
1 1 1   -3    3    8 o  153.474   1.6061  233.229   3.4540  201.326   6.2546  272.575   7.7138  141.872   2.2043  165.076   2.3364 -23.20370 3.212143 
1 1 1   -3    3    9 o  483.130   5.7283  2250.62   37.478  1818.55   61.372  2928.31   96.261  425.994   7.2034  540.266   8.9087 -114.2719 11.45660 
1 1 1   -3    3   10 o  222.629   2.0886  495.495   6.5709  483.158   12.773  508.566   13.532  219.778   2.9060  225.480   3.0007 -5.702728 4.177215 
1 1 1   -3    3   11 o  216.200   2.1043  467.394   6.4315  476.799   13.139  458.376   12.598  218.329   3.0090  214.071   2.9425 4.258301 4.208622 
1 1 1   -3    3   12 o  566.143   9.6125   0.0000   0.0000  ?   ?   3212.97  108.841  ?   ?   566.143   9.6125      ?      ? 
1 1 1   -3    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    3   14 o  595.824   6.0045  3564.93   48.648  3605.24   84.111  3509.63  115.384  600.020   7.0090  591.628   9.7514 8.392151 12.00903 
1 1 1   -3    3   15 o  444.323   3.8100  1975.58   23.928  1956.92   46.836  1995.08   48.922  442.185   5.2959  446.462   5.4788 -4.277344 7.619995 
1 1 1   -3    3   16 o  264.317   3.5164  698.962   18.589  698.962   18.589  ?   ?   264.317   3.5164  ?   ?       ?      ? 
1 1 1   -3    3   17 o  277.536   2.5801  765.928   10.053  701.183   18.423  843.693   22.128  264.716   3.4797  290.355   3.8104 -25.63928 5.160223 
1 1 1   -3    3   18 o  207.111   2.1140  426.731   6.1432  463.718   13.538  396.005   11.247  215.274   3.1444  198.949   2.8265 16.32532 4.228075 
1 1 1   -3    3   19 o  194.800   2.0038  378.443   5.4986  405.780   11.787  354.539   10.307  201.368   2.9268  188.233   2.7377 13.13455 4.007646 
1 1 1   -3    3   20 o  604.650   5.3560  3674.12   45.703  3549.57   87.306  3810.94   95.908  594.023   7.3487  615.278   7.7939 -21.25494 10.71205 
1 1 1   -3    3   21 o  402.343   3.5733  1622.54   20.302  1579.71   39.076  1668.85   42.255  396.855   4.9232  407.832   5.1805 -10.97711 7.146690 
1 1 1   -3    3   22 o  221.271   2.1284  489.521   6.6479  469.629   12.718  511.306   13.928  216.575   2.9362  225.967   3.0820 -9.391663 4.256719 
1 1 1   -3    3   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    3   24 o  142.511   1.6270  202.147   3.2629  228.649   7.0595  179.371   6.0672  151.147   2.3353  133.875   2.2660 17.27121 3.253969 
1 1 1   -3    3   25 o  162.422   1.7551  263.029   4.0087  246.777   7.4342  282.049   8.6999  157.008   2.3675  167.837   2.5918 -10.82860 3.510299 
1 1 1   -3    3   26 o   92.893   1.2395   86.334   1.6225   86.016   3.0904   86.686   3.4161   92.716   1.6666   93.070   1.8352 -0.3541565 2.479020 
1 1 1   -3    3   27 o   67.953   1.2111   45.987   1.1540   55.978   2.4945   37.386   2.1473   74.789   1.6677   61.117   1.7567 13.67139 2.422231 
1 1 1   -3    3   28 o   37.533   1.8478   14.134   0.9800   13.409   1.9538   14.862   1.9661   36.565   2.6716   38.500   2.5533 -1.935055 3.695554 
1 1 1   -3    3   29 o   40.447   1.6021   16.471   0.9081   13.551   1.7756   19.529   1.8586   36.754   2.4155   44.140   2.1053 -7.385124 3.204231 
1 1 1   -3    3   30 o   34.716   1.5816   12.506   0.7361   14.991   1.3455   9.5048   1.6251   38.677   1.7394   30.754   2.6421 7.923334 3.163260 
1 1 1   -3    3   31 f  111.755   1.5514  123.121   2.3922  108.054   4.1134  144.061   5.7170  103.775   1.9819  119.734   2.3874 -15.95898 3.102806 
1 1 1   -3    3   32 f   83.799   1.4416   69.389   1.6684   79.878   3.9629   61.763   2.8815   89.147   2.2227   78.452   1.8365 10.69449 2.883223 
1 1 1   -3    3   33 o  134.406   1.6268  181.749   3.0913  180.993   6.0918  182.529   6.2761  134.133   2.2708  134.680   2.3300 -0.5467987 3.253532 
1 1 1   -3    3   34 o   39.273   1.5541   15.534   0.8320   15.554   1.4408   15.507   1.9692   39.343   1.8310   39.202   2.5115 0.1412239 3.108142 
1 1 1   -3    3   35 o   22.511   2.0892   5.0848   0.6574   5.9843   1.4899   4.3745   1.1766   24.256   3.0712   20.765   2.8331 3.491379 4.178372 
1 1 1   -3    3   36 o   52.206   1.4085   27.447   1.0269   28.084   2.2764   26.923   1.8708   52.716   2.1591   51.695   1.8095 1.020573 2.817072 
1 1 1   -3    3   37 o   21.379   2.9889   4.9488   0.8700   4.8538   1.7971   5.0381   1.6865   21.114   4.4005   21.645   4.0460 -0.5315075 5.977783 
1 1 1   -3    3   38 o   12.436   3.0592   1.3149   0.6942   2.5344   1.5421   0.3164   1.2626   15.279   4.6396   9.5936   3.9885 5.685740 6.118389 
1 1 1   -3    3   39 o   48.311   1.3678   23.667   0.9301   23.571   1.7603   23.774   1.9722   48.245   1.8243   48.377   2.0384 -0.1317978 2.735506 
1 1 1   -3    3   40 o   36.377   1.8657   13.599   0.9536   12.801   1.7633   14.540   2.0767   35.277   2.4993   37.477   2.7706 -2.200218 3.731317 
1 1 1   -3    3   41 o   21.817   3.0855   5.3430   0.9162   4.8783   1.7326   5.8644   1.9446   20.817   4.3074   22.817   4.4190 -2.000130 6.170982 
1 1 1   -3    3   42 o   34.465   2.0494   12.471   0.9805   12.666   2.2088   12.316   1.7633   34.522   3.1991   34.407   2.5624 0.1143646 4.098798 
1 1 1   -3    3   43 f   23.693   2.8508   6.4116   0.9049   5.1026   1.9016   7.6001   1.7265   20.760   4.6901   26.626   3.2420 -5.866455 5.701560 
1 1 1   -3    3   44 f   56.228   1.6489   33.011   1.3046   33.531   2.4852   32.437   2.7464   56.835   2.1864   55.621   2.4688 1.214199 3.297790 
1 1 1   -3    4    1 o  380.181   6.5984  1448.78   50.172  1448.78   50.172  ?   ?   380.181   6.5984  ?   ?       ?      ? 
1 1 1   -3    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    4    3 o  375.584   6.7184  1414.22   50.467  1414.22   50.467  ?   ?   375.584   6.7184  ?   ?       ?      ? 
1 1 1   -3    4    4 o  307.183   2.6224  943.861   11.382  965.649   23.461  923.329   22.109  310.620   3.7765  303.746   3.6394 6.873779 5.244711 
1 1 1   -3    4    5 o  171.331   1.7589  290.596   4.2156  256.966   7.5755  332.789   9.5048  160.275   2.3633  182.388   2.6056 -22.11311 3.517751 
1 1 1   -3    4    6 o  175.169   1.7063  304.679   4.1917  338.964   9.2959  276.523   7.6339  184.074   2.5250  166.263   2.2957 17.81110 3.412646 
1 1 1   -3    4    7 o  287.614   2.5870  817.430   10.364  936.873   23.839  725.554   18.337  305.954   3.8958  269.274   3.4049 36.68039 5.173995 
1 1 1   -3    4    8 o  268.167   2.5285  696.827   9.3043  912.386   22.929  549.627   15.658  301.954   3.7968  234.379   3.3403 67.57498 5.057037 
1 1 1   -3    4    9 o  466.624   8.1013  2182.93   75.605  2182.93   75.605  ?   ?   466.624   8.1013  ?   ?       ?      ? 
1 1 1   -3    4   10 o  419.338   4.6230  1734.77   25.636  1640.62   41.656  1885.41   66.656  404.874   5.1444  433.802   7.6828 -28.92825 9.246056 
1 1 1   -3    4   11 o  502.008   6.3456  2462.63   43.973  3109.54  105.830  2002.76   75.233  556.934   9.5012  447.082   8.4138 109.8517 12.69111 
1 1 1   -3    4   12 o  233.099   2.2246  543.115   7.3281  561.552   15.099  525.729   14.239  236.939   3.1862  229.259   3.1054 7.680405 4.449208 
1 1 1   -3    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    4   14 o  205.728   2.0523  420.613   5.9356  375.119   10.949  474.482   12.964  193.658   2.8268  217.799   2.9761 -24.14098 4.104621 
1 1 1   -3    4   15 o  253.974   2.4300  642.640   8.6796  689.095   18.819  602.873   16.110  262.454   3.5852  245.494   3.2810 16.96021 4.859931 
1 1 1   -3    4   16 o  496.028   4.2443  2463.92   29.773  2463.55   59.695  2464.29   59.397  495.990   6.0178  496.067   5.9868 -0.7754517E-01 8.488543 
1 1 1   -3    4   17 o  390.664   4.6100   0.0000   0.0000  ?   ?   1527.91   36.019  ?   ?   390.664   4.6100      ?      ? 
1 1 1   -3    4   18 o  373.238   3.3036  1393.42   17.411  1344.44   33.451  1446.58   36.311  366.418   4.5646  380.059   4.7770 -13.64056 6.607234 
1 1 1   -3    4   19 o  285.274   2.7922  814.728   11.262  784.957   22.180  845.435   22.877  279.980   3.9610  290.568   3.9366 -10.58807 5.584472 
1 1 1   -3    4   20 o  284.528   2.7879  810.678   11.214  790.173   21.989  832.020   22.886  280.861   3.9146  288.195   3.9706 -7.334045 5.575876 
1 1 1   -3    4   21 o  203.334   1.9858  411.696   5.6669  384.206   10.399  444.619   12.454  195.924   2.6538  210.743   2.9548 -14.81921 3.971524 
1 1 1   -3    4   22 o  161.764   1.7059  261.724   3.9002  252.045   7.5971  271.936   8.0148  158.693   2.3936  164.834   2.4312 -6.140915 3.411759 
1 1 1   -3    4   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    4   24 o   82.952   1.2831   68.896   1.5008   70.023   2.8907   67.679   3.1212   83.660   1.7277   82.244   1.8975 1.416191 2.566207 
1 1 1   -3    4   25 o   72.352   1.1770   52.437   1.1998   46.144   2.3501   59.001   2.4515   67.910   1.7303   76.793   1.5961 -8.882973 2.354043 
1 1 1   -3    4   26 o   87.914   1.2867   77.151   1.5961   71.765   3.0321   83.137   3.3700   84.684   1.7902   91.145   1.8487 -6.461044 2.573445 
1 1 1   -3    4   27 o  228.596   2.2626  523.836   7.2952  517.724   13.950  530.537   15.292  227.225   3.0696  229.966   3.3249 -2.740402 4.525235 
1 1 1   -3    4   28 o  144.262   1.6355  208.471   3.3350  201.108   6.5126  216.198   6.8352  141.655   2.2988  146.869   2.3270 -5.214218 3.270946 
1 1 1   -3    4   29 o  122.970   1.5536  150.045   2.6694  170.093   6.0457  134.194   4.7800  130.231   2.3211  115.710   2.0655 14.52186 3.107100 
1 1 1   -3    4   30 o   52.391   1.3297   27.560   0.9769   32.993   2.0337   22.536   1.8801   57.376   1.7722   47.406   1.9829 9.969677 2.659487 
1 1 1   -3    4   31 o  122.203   1.5814  149.751   2.7241  154.930   5.7692  145.118   5.1610  124.181   2.3229  120.225   2.1464 3.955719 3.162715 
1 1 1   -3    4   32 o   44.371   1.4211   19.605   0.8848   22.456   1.9599   17.258   1.6128   47.281   2.0726   41.461   1.9450 5.820461 2.842299 
1 1 1   -3    4   33 o   72.002   1.2463   52.109   1.2607   50.802   2.6757   53.275   2.3839   71.128   1.8809   72.875   1.6356 -1.747360 2.492584 
1 1 1   -3    4   34 o  134.920   1.6224  183.657   3.0896  191.898   6.0795  175.141   6.2822  138.042   2.2020  131.798   2.3833 6.243942 3.244835 
1 1 1   -3    4   35 o   48.491   1.2509   23.635   0.8574   22.585   1.6742   24.736   1.7572   47.389   1.7665   49.592   1.7716 -2.203880 2.501832 
1 1 1   -3    4   36 o   69.404   1.3137   48.532   1.2888   47.521   2.5190   49.591   2.6388   68.671   1.8341   70.137   1.8812 -1.466118 2.627360 
1 1 1   -3    4   37 o   36.058   1.8299   13.508   0.9058   16.684   1.7725   10.190   1.8524   40.575   2.1843   31.542   2.9364 9.033295 3.659748 
1 1 1   -3    4   38 o   17.093   2.7698   3.2291   0.7271   1.1520   1.5452   5.0749   1.3732   12.001   4.5944   22.185   3.0948 -10.18438 5.539533 
1 1 1   -3    4   39 o   13.847   3.4677   1.5815   0.9397   3.2901   1.9169  -0.0614   1.8432   17.090   5.1694   10.603   4.6235 6.487213 6.935434 
1 1 1   -3    4   40 o   29.338   2.5073   9.1695   1.0260   10.946   2.0705   7.4250   2.0337   32.323   3.2028   26.353   3.8584 5.969919 5.014559 
1 1 1   -3    4   41 o   34.041   1.9731   12.152   0.9362   14.445   1.8739   9.8642   1.8708   37.404   2.5050   30.679   3.0491 6.725452 3.946130 
1 1 1   -3    4   42 o   40.262   1.7742   16.856   1.0071   17.225   1.9446   16.460   2.0890   40.793   2.3835   39.731   2.6288 1.061619 3.548484 
1 1 1   -3    4   43 o   16.005   3.4675   3.0458   0.8754   3.5236   1.4346   2.2979   2.2456   17.461   4.1613   14.550   5.5478 2.911396 6.935007 
1 1 1   -3    4   44 o   14.735   3.2682   2.2594   0.9108   4.5619   1.8278  -0.0276   1.8155   19.351   4.7514   10.120   4.4887 9.230572 6.536355 
1 1 1   -3    5    1 o  151.248   1.7790  230.906   3.6348  216.803   8.6139  241.201   6.2884  147.207   2.9258  155.289   2.0247 -8.081482 3.558044 
1 1 1   -3    5    2 o  271.751   3.3648  739.393   12.931  733.781   25.630  745.107   26.097  270.712   4.7337  272.790   4.7833 -2.077698 6.729646 
1 1 1   -3    5    3 o  299.884   3.8543  900.080   23.117  900.080   23.117  ?   ?   299.884   3.8543  ?   ?       ?      ? 
1 1 1   -3    5    4 o  230.360   2.0708  528.412   6.7022  569.687   14.635  493.541   12.365  238.614   3.0667  222.107   2.7835 16.50768 4.141553 
1 1 1   -3    5    5 o   19.960   1.0235   3.9844   0.4086   3.9844   0.4086  ?   ?    19.960   1.0235  ?   ?       ?      ? 
1 1 1   -3    5    6 o  205.430   2.7351  422.200   11.237  422.200   11.237  ?   ?   205.430   2.7351  ?   ?       ?      ? 
1 1 1   -3    5    7 o  157.020   1.6746  239.771   3.5832  292.789   8.9579  204.426   5.9720  171.080   2.6181  142.961   2.0887 28.11861 3.349145 
1 1 1   -3    5    8 o  366.536   3.1822  1344.60   16.494  1319.40   32.701  1370.24   33.279  363.072   4.5034  370.001   4.4971 -6.929199 6.364375 
1 1 1   -3    5    9 o  228.830   2.1419  508.500   6.7132  419.417   11.268  639.793   16.607  204.768   2.7514  252.891   3.2835 -48.12302 4.283866 
1 1 1   -3    5   10 o  381.980   3.3415  1431.29   17.643  1710.76   42.053  1229.29   30.394  413.449   5.0856  350.512   4.3357 62.93695 6.682933 
1 1 1   -3    5   11 o   94.410   1.0585   82.227   1.3084  127.168   3.7202   57.846   2.0183  112.765   1.6495   76.055   1.3269 36.71025 2.116972 
1 1 1   -3    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    5   14 o  527.750   9.1051   0.0000   0.0000  ?   ?   2791.76   96.104  ?   ?   527.750   9.1051      ?      ? 
1 1 1   -3    5   15 o  412.701   3.7523  1670.69   21.394  1997.08   51.090  1435.56   36.806  446.656   5.7192  378.747   4.8589 67.90945 7.504530 
1 1 1   -3    5   16 o  327.866   4.2698   0.0000   0.0000  ?   ?   1075.77   27.998  ?   ?   327.866   4.2698      ?      ? 
1 1 1   -3    5   17 f  228.664   2.1164  522.717   6.8285  533.569   14.294  512.790   13.074  230.930   3.0949  226.397   2.8875 4.533585 4.232717 
1 1 1   -3    5   18 o  103.486   1.4047  107.147   2.0552  103.938   4.1103  110.355   4.1103  101.936   2.0161  105.037   1.9566 -3.100601 2.809474 
1 1 1   -3    5   19 o   75.796   1.1822   57.462   1.2671   58.740   2.5559   56.205   2.5129   76.632   1.6676   74.961   1.6761 1.671524 2.364423 
1 1 1   -3    5   20 o  391.366   5.0688   0.0000   0.0000  ?   ?   1536.12   39.675  ?   ?   391.366   5.0688      ?      ? 
1 1 1   -3    5   21 o  184.688   1.9220  341.385   5.0179  356.892   10.174  326.295   9.9010  188.827   2.6941  180.549   2.7419 8.278641 3.844016 
1 1 1   -3    5   22 o   63.400   1.0603   39.680   0.9382   34.354   1.6681   46.525   2.1443   58.604   1.4232   68.197   1.5721 -9.593452 2.120612 
1 1 1   -3    5   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    5   24 o  199.142   1.9958  395.555   5.5743  417.715   12.236  377.011   10.239  204.229   2.9956  194.055   2.6382 10.17303 3.991680 
1 1 1   -3    5   25 o  102.683   1.3299  105.507   1.9305  110.039   3.9045  101.075   3.8185  104.865   1.8617  100.501   1.8997 4.363380 2.659860 
1 1 1   -3    5   26 o  132.169   1.5683  174.750   2.9112  172.898   5.4344  176.886   6.2699  131.426   2.0675  132.913   2.3587 -1.487015 3.136519 
1 1 1   -3    5   27 o   44.093   1.2777   19.494   0.7944   20.401   1.5514   18.543   1.6282   45.148   1.7181   43.038   1.8915 2.109592 2.555325 
1 1 1   -3    5   28 o  114.759   1.4673  128.265   2.2963  157.077   5.7323  109.010   3.8308  125.188   2.2895  104.331   1.8359 20.85637 2.934669 
1 1 1   -3    5   29 o   74.827   1.1280   55.787   1.1882   63.397   2.5590   49.192   2.2180   79.566   1.6081   70.089   1.5823 9.476860 2.255997 
1 1 1   -3    5   30 o  131.980   1.5767  173.412   2.9156  193.481   6.5003  157.090   5.2869  138.824   2.3412  125.135   2.1125 13.68927 3.153387 
1 1 1   -3    5   31 o   13.796   2.4578   2.0056   0.4920   2.6296   0.9615   1.3517   1.0076   15.878   3.1396   11.714   3.7824 4.163737 4.915645 
1 1 1   -3    5   32 f   83.547   1.3126   69.924   1.5471   66.745   2.9399   73.455   3.2655   81.556   1.8024   85.539   1.9088 -3.982834 2.625283 
1 1 1   -3    5   33 o  100.449   1.4157  101.185   2.0052  105.904   4.2455   96.961   3.8001  102.648   2.0680   98.250   1.9339 4.398117 2.831326 
1 1 1   -3    5   34 o   29.579   1.8325   8.8975   0.7482   9.3665   1.3548   8.3190   1.6712   30.495   2.2213   28.664   2.9151 1.830139 3.664935 
1 1 1   -3    5   35 o   59.872   1.2760   35.991   1.0772   37.703   2.2825   34.462   2.0398   61.205   1.8646   58.539   1.7423 2.665867 2.551922 
1 1 1   -3    5   36 o   51.172   1.5838   26.781   1.1217   29.442   2.0859   23.685   2.4269   54.028   1.9304   48.316   2.5115 5.712212 3.167641 
1 1 1   -3    5   37 o   67.155   1.3442   45.478   1.2606   44.710   2.2979   46.412   2.7924   66.587   1.7255   67.722   2.0617 -1.135269 2.688444 
1 1 1   -3    5   38 o   32.586   1.7083   10.693   0.7788   9.0225   1.4008   12.786   1.7541   29.768   2.3529   35.403   2.4774 -5.634151 3.416639 
1 1 1   -3    5   39 o   66.548   1.5043   45.072   1.4069   37.881   2.7034   52.875   2.9338   60.963   2.2172   72.133   2.0336 -11.17025 3.008557 
1 1 1   -3    5   40 o   75.020   1.5733   57.540   1.6590   58.417   3.5574   56.774   3.1089   75.450   2.3574   74.589   2.0840 0.8607864 3.146504 
1 1 1   -3    5   41 o   17.335   3.2931   3.4694   0.8340   2.8508   1.6712   4.0858   1.6650   15.763   4.8386   18.907   4.4684 -3.144769 6.586236 
1 1 1   -3    5   42 o   14.480   3.3350   1.7870   0.8722  -0.2765   1.4561   4.8691   2.1750   8.9791   3.9980   19.980   5.3391 -11.00124 6.670055 
1 1 1   -3    5   43 o   23.395   3.4318   6.5116   1.1163   5.1825   2.2764   7.7906   2.1903   20.386   5.4687   26.405   4.1476 -6.019279 6.863640 
1 1 1   -3    5   44 o   36.777   2.0168   14.319   1.0394   11.618   1.9261   17.486   2.2579   32.977   2.9204   40.576   2.7823 -7.599079 4.033614 
1 1 1   -3    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    6    2 o  252.488   3.2898  638.103   11.727  632.303   22.622  644.345   24.349  251.307   4.5009  253.669   4.7993 -2.361237 6.579618 
1 1 1   -3    6    3 o  179.061   1.6209  316.921   4.0406  359.252   9.2989  284.393   7.1455  189.505   2.4535  168.617   2.1188 20.88831 3.241766 
1 1 1   -3    6    4 o  149.338   1.4741  223.084   3.1126  216.696   6.1870  229.552   6.2638  147.186   2.1018  151.490   2.0674 -4.303955 2.948140 
1 1 1   -3    6    5 o  149.992   1.5173  224.549   3.2123  243.327   6.7430  207.464   6.1348  155.967   2.1617  144.017   2.1299 11.95088 3.034680 
1 1 1   -3    6    6 o  413.282   5.2080  1692.43   29.965  1925.38   68.991  1513.56   52.974  438.026   7.8752  388.537   6.8170 49.48914 10.41590 
1 1 1   -3    6    7 o  131.203   1.3862  169.356   2.5184  148.980   4.3715  197.050   5.9412  122.048   1.7909  140.359   2.1164 -18.31153 2.772470 
1 1 1   -3    6    8 o  208.163   2.0096  425.184   5.8140  530.838   13.566  345.944   10.174  230.358   2.9445  185.967   2.7356 44.39113 4.019147 
1 1 1   -3    6    9 o  256.016   3.4096   0.0000   0.0000  ?   ?   655.703   17.458  ?   ?   256.016   3.4096      ?      ? 
1 1 1   -3    6   10 o  546.292   9.2293  2991.80  100.838  2991.80  100.838  ?   ?   546.292   9.2293  ?   ?       ?      ? 
1 1 1   -3    6   11 o  151.375   2.3653   0.0000   0.0000  ?   ?   229.177   7.1608  ?   ?   151.375   2.3653      ?      ? 
1 1 1   -3    6   12 o  601.766   6.0234  3645.65   49.887  3495.90  113.572  3762.95   88.965  590.534   9.6160  612.999   7.2565 -22.46484 12.04680 
1 1 1   -3    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    6   15 o  358.726   4.4471   0.0000   0.0000  ?   ?   1287.69   31.906  ?   ?   358.726   4.4471      ?      ? 
1 1 1   -3    6   16 o  367.394   3.1745  1351.21   16.487  1296.36   32.772  1406.73   33.178  359.886   4.5531  374.902   4.4248 -15.01636 6.349016 
1 1 1   -3    6   17 o  319.799   2.8782  1014.27   12.890  1149.27   28.868  905.361   23.289  338.833   4.2598  300.764   3.8716 38.06937 5.756359 
1 1 1   -3    6   18 o  341.852   3.0816  1170.65   14.887  1146.64   30.213  1193.96   29.347  338.384   4.4643  345.319   4.2492 -6.934937 6.163285 
1 1 1   -3    6   19 o  245.922   2.3635  605.361   8.2170  580.552   16.223  630.822   16.650  240.815   3.3684  251.029   3.3164 -10.21387 4.727007 
1 1 1   -3    6   20 f  305.948   2.8141  937.399   12.172  967.790   24.831  908.178   23.876  310.809   3.9946  301.088   3.9649 9.720367 5.628223 
1 1 1   -3    6   21 o  181.011   1.8509  327.470   4.7310  344.110   9.8765  312.170   9.0808  185.415   2.6633  176.606   2.5709 8.808792 3.701761 
1 1 1   -3    6   22 o  190.388   2.0147  362.371   5.4091  375.174   11.425  350.859   10.273  193.568   2.9511  187.207   2.7437 6.361099 4.029489 
1 1 1   -3    6   23 o  172.461   1.8858  296.739   4.5725  282.403   8.4941  313.454   9.9041  167.973   2.5284  176.949   2.7986 -8.976028 3.771594 
1 1 1   -3    6   24 o  149.602   1.6478  223.860   3.4808  228.732   7.2407  219.350   6.7031  151.164   2.3950  148.040   2.2640 3.124863 3.295663 
1 1 1   -3    6   25 o   34.712   1.3837   12.219   0.6645   13.735   1.2472   10.491   1.4223   37.050   1.6832   32.374   2.1967 4.675999 2.767395 
1 1 1   -3    6   26 o  125.277   1.4485  156.785   2.5557  163.046   5.4559  151.268   4.8077  127.620   2.1375  122.935   1.9554 4.684898 2.896999 
1 1 1   -3    6   27 o  244.747   2.4799  601.003   8.5775  637.120   17.541  566.443   16.785  251.947   3.4811  237.548   3.5331 14.39841 4.959900 
1 1 1   -3    6   28 o   96.245   1.3500   91.972   1.8151  101.966   4.1011   84.038   3.2563  100.884   2.0326   91.607   1.7773 9.277260 2.700069 
1 1 1   -3    6   29 o  142.821   1.6048  203.790   3.2257  218.708   6.9642  190.919   6.0088  147.655   2.3583  137.988   2.1773 9.667160 3.209690 
1 1 1   -3    6   30 o  106.870   1.4351  114.152   2.1608  123.021   4.6295  106.389   4.0520  110.740   2.0903  103.001   1.9670 7.738762 2.870214 
1 1 1   -3    6   31 o   84.928   1.2493   72.336   1.4998   75.368   3.0228   69.350   2.9768   86.697   1.7433   83.158   1.7898 3.539406 2.498536 
1 1 1   -3    6   32 o   22.756   2.3191   5.1207   0.7019   3.3485   1.1827   7.7076   1.7265   17.897   3.4265   27.615   3.1259 -9.718658 4.638122 
1 1 1   -3    6   33 o   58.834   1.2078   34.714   1.0024   34.170   1.9169   35.310   2.1012   58.359   1.6424   59.308   1.7715 -0.9493599 2.415663 
1 1 1   -3    6   34 o  101.546   1.5496  103.639   2.2164  118.754   4.6633   89.948   4.2240  108.602   2.1470   94.490   2.2352 14.11217 3.099252 
1 1 1   -3    6   35 o   12.590   3.2207   1.2744   0.7425   2.2395   1.7111   0.5345   1.3117   14.895   4.9315   10.284   4.1440 4.611029 6.441484 
1 1 1   -3    6   36 o   21.600   3.0775   5.0332   0.9067   5.1579   1.7541   4.8998   1.8770   21.949   4.1471   21.251   4.5482 0.6984825 6.155050 
1 1 1   -3    6   37 o   15.206   3.2126   2.3996   0.7202   1.7910   1.2073   3.2993   1.7848   13.091   4.1316   17.320   4.9207 -4.228906 6.425187 
1 1 1   -3    6   38 o   24.636   2.4675   6.5696   0.7930   4.1318   1.5544   9.1085   1.6189   19.454   4.1211   29.818   2.7147 -10.36421 4.934902 
1 1 1   -3    6   39 o   18.286   3.4459   3.6499   0.9120   2.2825   1.5821   5.5112   2.1535   14.544   4.7419   22.029   5.0010 -7.485151 6.891730 
1 1 1   -3    6   40 o   13.391   2.9248   1.7457   0.7168   3.1611   1.3148   0.0492   1.5759   16.851   3.9633   9.9320   4.3024 6.918905 5.849624 
1 1 1   -3    6   41 o   31.022   1.9959   10.142   0.8562   11.161   1.5944   8.9610   1.8493   32.890   2.4238   29.153   3.1717 3.736296 3.991844 
1 1 1   -3    6   42 o   28.602   2.7152   9.2485   0.9802   10.393   1.6896   7.6677   2.3347   31.529   2.6795   25.676   4.7234 5.853041 5.430473 
1 1 1   -3    6   43 o   33.835   2.3411   12.350   1.1136   10.976   2.2364   13.713   2.2180   31.802   3.5162   35.867   3.0919 -4.065834 4.682260 
1 1 1   -3    6   44 o   11.916   3.7430  -0.5184   1.3753   1.5544   2.2149  -3.9137   3.6280   13.053   5.3376   10.779   5.2489 2.273815 7.486059 
1 1 1   -3    7    1 o  113.233   1.6453  110.478   2.2881   69.046   3.2840  205.667   7.5448   83.084   1.9763  143.381   2.6310 -60.29700 3.290599 
1 1 1   -3    7    2 o   76.400   1.2822   52.664   1.0662   73.402   3.9813   45.078   1.4561   85.661   2.3239   67.138   1.0844 18.52309 2.564439 
1 1 1   -3    7    3 o  210.024   1.9038  436.870   5.5691  398.831   9.8888  485.910   12.749  199.671   2.4763  220.378   2.8925 -20.70732 3.807674 
1 1 1   -3    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    7    5 o  221.868   2.0074  491.370   6.2858  454.837   11.990  531.628   13.213  213.220   2.8116  230.516   2.8659 -17.29547 4.014808 
1 1 1   -3    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    7    7 o  509.352   8.7286   0.0000   0.0000  ?   ?   2603.29   88.919  ?   ?   509.352   8.7286      ?      ? 
1 1 1   -3    7    8 o  281.770   2.6048  792.621   10.357  746.670   19.710  843.506   21.827  273.185   3.6074  290.354   3.7586 -17.16867 5.209669 
1 1 1   -3    7    9 o  475.585   4.7898  2282.22   31.848  2680.12   63.747  1884.94   63.646  517.385   6.1605  433.786   7.3361 83.59848 9.579648 
1 1 1   -3    7   10 o  184.280   1.8491  339.492   4.8104  335.054   9.2621  344.288   10.009  183.028   2.5302  185.531   2.6973 -2.502823 3.698292 
1 1 1   -3    7   11 o  636.022   10.471   0.0000   0.0000  ?   ?   4056.91  133.202  ?   ?   636.022   10.471      ?      ? 
1 1 1   -3    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    7   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    7   14 o  448.093   7.5317  2011.21   67.498  2011.21   67.498  ?   ?   448.093   7.5317  ?   ?       ?      ? 
1 1 1   -3    7   15 o  300.061   2.7040  895.480   11.389  979.101   25.061  825.821   20.877  312.818   4.0057  287.304   3.6333 25.51349 5.408039 
1 1 1   -3    7   16 o  246.394   2.3894  601.563   8.2302  677.434   18.583  541.246   14.773  260.197   3.5709  232.591   3.1758 27.60558 4.778775 
1 1 1   -3    7   17 o  176.339   1.8287  310.775   4.5564  296.193   8.8289  326.326   9.4157  172.069   2.5655  180.609   2.6067 -8.539627 3.657391 
1 1 1   -3    7   18 o  221.139   2.2516  489.759   7.0070  482.857   14.792  495.971   13.314  219.648   3.3671  222.630   2.9902 -2.982605 4.503191 
1 1 1   -3    7   19 o  179.317   1.8567  321.047   4.6989  298.190   8.9610  346.248   9.8795  172.622   2.5956  186.011   2.6556 -13.38814 3.713397 
1 1 1   -3    7   20 o   96.090   1.2693   91.715   1.7058  100.055   3.8216   84.990   3.0812  100.006   1.9107   92.175   1.6714 7.831192 2.538546 
1 1 1   -3    7   21 o   32.754   1.1426   10.669   0.5260   12.503   1.1397   9.0962   0.9769   35.353   1.6119   30.155   1.6198 5.198879 2.285162 
1 1 1   -3    7   22 o   64.614   1.0868   41.362   0.9719   29.491   1.7510   56.168   2.1842   54.295   1.6125   74.934   1.4574 -20.63844 2.173542 
1 1 1   -3    7   23 o  158.115   1.8536  250.225   4.1445  252.813   8.3743  247.689   8.2053  158.923   2.6347  157.306   2.6081 1.617249 3.707241 
1 1 1   -3    7   24 o  221.311   2.1483  490.227   6.7191  471.647   13.065  509.899   13.833  217.000   3.0104  225.622   3.0656 -8.621597 4.296545 
1 1 1   -3    7   25 f  104.239   1.2951  108.883   1.9013  111.891   3.6495  105.612   3.9690  105.748   1.7256  102.730   1.9318 3.017693 2.590252 
1 1 1   -3    7   26 o   44.294   1.2981   19.611   0.8122   18.540   1.5667   20.764   1.6865   43.040   1.8201   45.548   1.8514 -2.507923 2.596212 
1 1 1   -3    7   27 o   71.154   1.3639   50.814   1.3663   53.416   2.6450   48.034   2.8262   73.048   1.8104   69.261   2.0403 3.787575 2.727730 
1 1 1   -3    7   28 o  143.849   2.3352   0.0000   0.0000  ?   ?   207.455   6.7185  ?   ?   143.849   2.3352      ?      ? 
1 1 1   -3    7   29 o   74.235   1.2685   55.287   1.3286   60.048   2.6726   50.580   2.6419   77.422   1.7260   71.047   1.8593 6.375359 2.536927 
1 1 1   -3    7   30 o  136.420   1.4846  183.121   2.8068  220.904   6.6324  155.400   4.8660  148.355   2.2353  124.484   1.9545 23.87094 2.969291 
1 1 1   -3    7   31 o   52.027   1.2752   27.232   0.9300   32.437   1.9169   22.327   1.8063   56.880   1.6851   47.173   1.9146 9.707115 2.550496 
1 1 1   -3    7   32 o   61.310   1.2129   37.514   1.0466   33.015   1.9507   42.722   2.2579   57.366   1.7002   65.253   1.7301 -7.887341 2.425725 
1 1 1   -3    7   33 o   50.936   1.1828   25.413   0.8224   22.118   1.3793   30.278   2.0367   46.966   1.4684   54.906   1.8547 -7.939747 2.365656 
1 1 1   -3    7   34 o   76.729   1.2897   59.175   1.3993   60.776   2.8109   57.588   2.7863   77.767   1.8073   75.692   1.8406 2.074501 2.579495 
1 1 1   -3    7   35 o   75.574   1.3108   57.433   1.3934   58.463   2.9798   56.528   2.6173   76.182   1.9557   74.966   1.7457 1.215981 2.621516 
1 1 1   -3    7   36 o   70.526   1.3278   50.332   1.3177   55.167   2.6051   45.383   2.6665   74.001   1.7601   67.051   1.9884 6.950378 2.655539 
1 1 1   -3    7   37 o   39.951   1.6864   16.254   0.9357   16.555   1.6988   15.885   2.0828   40.435   2.1007   39.468   2.6386 0.9673538 3.372726 
1 1 1   -3    7   38 o   55.763   1.5755   31.791   1.2323   27.894   2.5068   35.558   2.4238   52.312   2.3960   59.215   2.0466 -6.903343 3.151093 
1 1 1   -3    7   39 o   43.987   1.7036   19.839   1.0505   20.263   1.9692   19.354   2.2518   44.573   2.2089   43.401   2.5942 1.171947 3.407193 
1 1 1   -3    7   40 o   57.935   1.4793   34.285   1.2111   32.591   2.4115   35.995   2.4330   56.471   2.1352   59.398   2.0481 -2.926765 2.958641 
1 1 1   -3    7   41 o   11.843   3.1203   0.3869   0.8876   2.6788   1.6097  -2.4299   1.9784   15.291   4.7600   8.3939   4.0356 6.897460 6.240515 
1 1 1   -3    7   42 o   56.758   1.6575   33.339   1.3156   33.119   2.4207   33.602   2.8815   56.720   2.1340   56.796   2.5367 -0.7661438E-01 3.314932 
1 1 1   -3    7   43 o   10.845   3.0813   0.8959   0.7127   0.9830   1.6067   0.8264   1.2810   11.328   4.5773   10.362   4.1262 0.9663467 6.162590 
1 1 1   -3    7   44 o   37.456   3.3981   16.487   1.7412   15.329   3.0013   18.088   4.1472   36.730   4.0857   38.181   5.4309 -1.451225 6.796134 
1 1 1   -3    8    1 o  259.625   3.5614  674.042   13.029  696.176   27.657  654.326   24.634  263.631   5.2454  255.618   4.8186 8.013474 7.122732 
1 1 1   -3    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    8    3 o  191.163   1.6972  361.856   4.5359  410.453   10.248  323.266   8.1377  202.557   2.5297  179.768   2.2634 22.78899 3.394451 
1 1 1   -3    8    4 o  172.353   1.7664  302.022   4.1495  332.402   7.4557  263.894   9.3573  182.297   2.0449  162.409   2.8808 19.88789 3.532801 
1 1 1   -3    8    5 o  410.746   4.9765  1687.65   28.843  1806.03   60.829  1580.90   54.854  424.393   7.1666  397.100   6.9068 27.29254 9.953035 
1 1 1   -3    8    6 o  205.667   1.9548  423.323   5.6824  437.919   11.323  408.619   11.406  209.229   2.7060  202.105   2.8219 7.123856 3.909644 
1 1 1   -3    8    7 o  124.893   1.3256  152.678   2.2748  181.119   5.5235  132.762   3.8676  134.569   2.0523  115.216   1.6784 19.35288 2.651220 
1 1 1   -3    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    8    9 o   81.872   1.0536   60.967   1.0790   46.670   1.5913   91.079   3.3515   68.314   1.1647   95.431   1.7560 -27.11681 2.107152 
1 1 1   -3    8   10 o  403.425   3.4360  1620.66   19.492  1761.49   42.403  1500.85   36.074  419.556   5.0533  387.294   4.6572 32.26190 6.872089 
1 1 1   -3    8   11 o  536.958   6.5073  2889.89   49.407  2954.43   99.050  2825.65   98.580  542.951   9.1215  530.965   9.2831 11.98639 13.01453 
1 1 1   -3    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    8   13 o  574.559   5.9653  3318.91   46.600  3377.69   80.732  3238.65  110.223  580.782   6.9503  568.336   9.6970 12.44653 11.93058 
1 1 1   -3    8   14 o   89.156   1.1850   78.961   1.4829   65.768   2.7402   94.519   3.2317   81.094   1.6895   97.217   1.6621 -16.12271 2.370060 
1 1 1   -3    8   15 o  367.574   3.2459  1351.70   16.864  1327.19   32.938  1377.41   34.557  364.165   4.5224  370.982   4.6575 -6.817291 6.491859 
1 1 1   -3    8   16 o  443.506   3.8658  1955.38   24.082  2230.18   52.924  1725.94   44.191  471.868   5.6080  415.143   5.3223 56.72458 7.731529 
1 1 1   -3    8   17 o  418.479   3.6438  1747.43   21.472  1884.88   46.203  1628.10   40.114  433.770   5.3257  403.188   4.9746 30.58298 7.287679 
1 1 1   -3    8   18 o  140.714   1.5994  197.512   3.1274  203.357   7.0779  192.885   5.6033  142.568   2.4823  138.860   2.0176 3.707901 3.198822 
1 1 1   -3    8   19 o  196.414   2.0212  385.535   5.6068  361.497   10.786  411.559   11.677  190.049   2.8376  202.779   2.8792 -12.73021 4.042484 
1 1 1   -3    8   20 o   75.207   1.6502   56.580   2.4822   56.580   2.4822  ?   ?    75.207   1.6502  ?   ?       ?      ? 
1 1 1   -3    8   21 o  227.295   2.1915  517.639   7.0349  529.446   13.784  505.331   14.368  229.954   2.9971  224.636   3.1980 5.317368 4.382925 
1 1 1   -3    8   22 o   61.142   1.1505   37.407   0.9945   36.603   1.9999   38.203   1.9784   60.488   1.6531   61.797   1.6007 -1.309105 2.301095 
1 1 1   -3    8   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    8   24 o  194.777   2.7254  379.892   10.617  379.892   10.617  ?   ?   194.777   2.7254  ?   ?       ?      ? 
1 1 1   -3    8   25 o   58.413   1.3802   32.728   1.0248   29.030   1.5698   39.681   2.9522   53.868   1.4571   62.958   2.3446 -9.089481 2.760453 
1 1 1   -3    8   26 o   84.251   1.2771   70.738   1.5118   66.558   2.7924   75.673   3.2963   81.552   1.7121   86.949   1.8955 -5.397423 2.554228 
1 1 1   -3    8   27 o  188.868   1.8853  357.506   5.0322  354.751   9.8304  360.395   10.310  188.132   2.6126  189.604   2.7187 -1.472382 3.770586 
1 1 1   -3    8   28 o  175.667   1.8215  309.589   4.5250  307.903   9.0624  311.270   9.0378  175.187   2.5865  176.147   2.5654 -0.9598694 3.642984 
1 1 1   -3    8   29 o   35.579   1.4938   13.036   0.7238   9.6307   1.5084   16.177   1.3916   30.976   2.4347   40.183   1.7316 -9.207182 2.987686 
1 1 1   -3    8   30 f   74.521   1.2588   55.646   1.3257   52.528   2.5958   58.899   2.7095   72.388   1.7930   76.655   1.7673 -4.267136 2.517607 
1 1 1   -3    8   31 o   81.920   1.3299   66.970   1.5333   59.981   2.8508   75.104   3.3178   77.325   1.8434   86.515   1.9175 -9.189690 2.659842 
1 1 1   -3    8   32 o   42.106   1.5084   17.939   0.8893   15.127   1.7848   20.733   1.7725   38.776   2.3014   45.435   1.9506 -6.658970 3.016874 
1 1 1   -3    8   33 o   38.930   1.4446   14.849   0.7715   12.546   1.3025   18.195   1.8924   35.342   1.8427   42.519   2.2253 -7.176674 2.889246 
1 1 1   -3    8   34 o   57.250   1.3911   33.115   1.1182   35.558   2.1565   30.483   2.3224   59.479   1.8129   55.021   2.1105 4.457600 2.782215 
1 1 1   -3    8   35 o   71.578   1.2397   51.472   1.2523   56.737   2.6051   46.599   2.4115   75.102   1.7344   68.053   1.7718 7.048141 2.479354 
1 1 1   -3    8   36 o   48.300   1.4693   23.537   0.9918   23.129   1.8125   24.029   2.1903   47.882   1.8926   48.718   2.2480 -0.8355637 2.938617 
1 1 1   -3    8   37 o   16.955   2.9866   3.1602   0.7192   2.5559   1.5452   3.6864   1.3455   15.389   4.6385   18.520   3.7635 -3.130917 5.973264 
1 1 1   -3    8   38 o   44.995   1.5696   20.592   0.9984   21.246   1.9968   19.937   1.9968   45.722   2.1836   44.268   2.2554 1.454247 3.139262 
1 1 1   -3    8   39 o   30.309   2.1096   9.5206   0.9032   10.236   1.8586   8.8443   1.7572   31.426   2.9571   29.193   3.0096 2.232634 4.219245 
1 1 1   -3    8   40 o   43.881   1.8042   19.902   1.1142   17.458   2.2026   22.404   2.2548   41.079   2.6810   46.683   2.4151 -5.603737 3.608355 
1 1 1   -3    8   41 o   14.758   3.8040   2.2952   1.0535   3.0474   2.0767   1.5206   2.1381   16.167   5.4328   13.349   5.3260 2.818193 7.608041 
1 1 1   -3    8   42 o   10.326   2.9858   0.0002   0.7612   1.9722   1.7080  -1.5852   1.3732   13.506   4.8969   7.1458   3.4177 6.360517 5.971655 
1 1 1   -3    8   43 o   17.277   3.3969   3.5970   0.8583   4.0735   1.8309   3.1764   1.6159   18.289   4.9037   16.264   4.7020 2.025455 6.793780 
1 1 1   -3    8   44 o   29.648   3.8917   10.956   1.5873   8.9764   2.8662   13.412   3.5574   26.457   5.5897   32.840   5.4163 -6.383055 7.783333 
1 1 1   -3    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    9    2 o  132.273   1.6792  175.778   2.9051  171.672   7.4588  178.397   4.7585  130.993   2.8470  133.553   1.7815 -2.560074 3.358474 
1 1 1   -3    9    3 o  231.891   2.6904  531.670   8.0409  564.599   21.774  512.391   12.749  237.473   4.5846  226.310   2.8167 11.16278 5.380712 
1 1 1   -3    9    4 o  282.570   2.9055  805.544   11.459  884.373   21.808  718.264   24.146  297.279   3.6680  267.861   4.5072 29.41754 5.811062 
1 1 1   -3    9    5 o  254.338   2.2675  647.098   8.1549  634.690   16.110  659.819   16.515  251.869   3.1980  256.806   3.2155 -4.936996 4.535027 
1 1 1   -3    9    6 o  311.558   3.3103  960.803   13.627  921.937   22.207  1022.53   35.270  303.549   3.6580  319.566   5.5184 -16.01727 6.620647 
1 1 1   -3    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    9    8 o  326.001   2.8617  1061.05   13.151  1015.58   24.852  1112.15   27.931  318.605   3.9002  333.397   4.1888 -14.79187 5.723420 
1 1 1   -3    9    9 o  248.697   2.3476  613.072   8.1519  680.933   18.466  559.435   14.595  260.901   3.5388  236.492   3.0857 24.40880 4.695234 
1 1 1   -3    9   10 o  540.100   6.6252  2916.02   50.412  3080.38  107.704  2771.40   94.771  554.322   9.7149  525.878   9.0107 28.44415 13.25043 
1 1 1   -3    9   11 o  328.721   2.8950  1077.71   13.418  1165.26   28.539  1000.02   25.326  341.278   4.1812  316.164   4.0051 25.11469 5.789931 
1 1 1   -3    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    9   14 o  144.230   1.4919  207.882   3.0353  204.036   5.7969  212.109   6.3713  142.832   2.0293  145.628   2.1875 -2.796783 2.983820 
1 1 1   -3    9   15 o  157.393   1.6684  247.880   3.7099  263.458   7.4895  232.590   7.3513  162.296   2.3074  152.490   2.4104 9.805161 3.336771 
1 1 1   -3    9   16 o  413.486   3.6333  1691.65   20.923  1923.79   48.098  1512.92   37.033  438.250   5.4875  388.722   4.7634 49.52774 7.266585 
1 1 1   -3    9   17 o  357.066   3.1269  1273.06   15.728  1346.53   33.641  1208.56   29.537  366.697   4.5871  347.436   4.2507 19.26096 6.253819 
1 1 1   -3    9   18 o  444.005   3.9144  1971.53   24.479  2075.58   52.371  1880.22   45.963  454.928   5.7560  433.083   5.3065 21.84488 7.828847 
1 1 1   -3    9   19 o  161.823   1.6957  260.967   3.8662  233.214   7.2653  292.534   8.2637  152.665   2.3795  170.981   2.4165 -18.31544 3.391401 
1 1 1   -3    9   20 o  165.995   1.7725  275.709   4.1602  269.101   8.2084  282.501   8.4357  163.979   2.5029  168.011   2.5105 -4.032715 3.544970 
1 1 1   -3    9   21 o  120.933   1.4427  146.351   2.4662  147.284   4.8568  145.388   5.0104  121.326   2.0016  120.540   2.0783 0.7858963 2.885429 
1 1 1   -3    9   22 o   98.092   2.6886   96.322   5.2746   96.322   5.2746  ?   ?    98.092   2.6886  ?   ?       ?      ? 
1 1 1   -3    9   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    9   24 o  115.255   1.3388  129.686   2.1246  108.681   3.6157  159.615   5.1517  104.221   1.7347  126.290   2.0396 -22.06880 2.677532 
1 1 1   -3    9   25 o   40.075   1.4493   15.798   0.8073   13.418   1.4131   18.970   1.8831   36.617   1.9296   43.533   2.1629 -6.915726 2.898536 
1 1 1   -3    9   26 o  112.485   1.3778  125.797   2.1782  145.588   4.7524  109.050   4.0212  120.596   1.9704  104.374   1.9264 16.22203 2.755573 
1 1 1   -3    9   27 o   32.519   2.7726   10.605   1.8033   10.605   1.8033  ?   ?    32.519   2.7726  ?   ?       ?      ? 
1 1 1   -3    9   28 o  102.929   1.3567  106.142   1.9744  102.786   3.9199  109.547   3.9782  101.288   1.9350  104.570   1.9022 -3.281723 2.713410 
1 1 1   -3    9   29 o   48.666   1.1838   23.706   0.8141   22.634   1.5790   24.846   1.6804   47.532   1.6610   49.799   1.6872 -2.266846 2.367575 
1 1 1   -3    9   30 o   86.342   1.3415   74.801   1.6366   78.941   3.2870   70.696   3.2594   88.728   1.8523   83.956   1.9411 4.772675 2.683100 
1 1 1   -3    9   31 o   71.423   1.2373   51.155   1.2493   53.370   2.5344   49.001   2.4637   72.949   1.7371   69.897   1.7624 3.052170 2.474594 
1 1 1   -3    9   32 o   63.190   1.2293   40.137   1.0959   37.322   2.2088   42.910   2.1750   60.977   1.8111   65.402   1.6628 -4.424919 2.458658 
1 1 1   -3    9   33 o  102.185   1.3844  104.727   1.9963   98.359   3.8001  111.775   4.2056   98.930   1.9206  105.440   1.9943 -6.510559 2.768723 
1 1 1   -3    9   34 o   52.736   1.4690   27.843   1.0895   24.131   2.0244   32.170   2.3593   48.954   2.0677   56.519   2.0872 -7.565872 2.937974 
1 1 1   -3    9   35 o   14.049   3.3635   1.9348   0.7965   2.1903   1.4285   1.6128   1.8002   14.477   4.4795   13.620   5.0185 0.8577347 6.726924 
1 1 1   -3    9   36 o   47.975   1.6487   23.093   1.1073   28.186   2.4668   18.945   2.0091   52.722   2.3395   43.228   2.3238 9.493904 3.297464 
1 1 1   -3    9   37 o   35.407   1.9696   12.978   0.9542   14.027   1.7172   11.667   2.1473   37.160   2.3106   33.655   3.1902 3.505260 3.939104 
1 1 1   -3    9   38 o   57.975   1.3433   34.024   1.1000   31.479   2.1504   36.689   2.2518   55.745   1.9288   60.205   1.8701 -4.459820 2.686512 
1 1 1   -3    9   39 o   40.857   1.6793   17.211   0.9602   19.317   1.8739   14.997   1.9692   43.524   2.1527   38.191   2.5781 5.333351 3.358666 
1 1 1   -3    9   40 o   23.600   2.3536   5.8694   0.7823   5.1579   1.5329   6.6109   1.5974   22.087   3.4703   25.114   3.1804 -3.027531 4.707162 
1 1 1   -3    9   41 o   36.345   1.7906   13.544   0.9011   12.386   1.5759   15.090   2.1043   34.679   2.2722   38.010   2.7681 -3.331326 3.581212 
1 1 1   -3    9   42 f   33.870   1.7911   11.580   0.8237   7.4803   1.3916   17.526   2.0183   26.729   2.6032   41.011   2.4607 -14.28205 3.582152 
1 1 1   -3    9   43 o   45.638   1.8830   21.932   1.2086   21.648   2.2733   22.254   2.5805   45.461   2.5002   45.814   2.8162 -0.3528900 3.765957 
1 1 1   -3    9   44 o   20.806   3.9531   5.9174   1.3841   7.7752   2.1443   2.5344   3.9045   26.071   4.1123   15.541   6.7526 10.53009 7.906285 
1 1 1   -3   10    1 o  402.460   4.9866  1624.73   28.319  1607.04   58.669  1641.23   54.743  400.299   7.3281  404.622   6.7647 -4.322845 9.973119 
1 1 1   -3   10    2 o  118.328   1.6786  123.391   2.1366  183.841   8.2391  102.227   2.8846  135.555   3.0390  101.102   1.4266 34.45302 3.357204 
1 1 1   -3   10    3 o  147.405   1.4308  199.736   2.7082  297.182   8.0087  149.947   4.0919  172.366   2.3232  122.444   1.6709 49.92200 2.861653 
1 1 1   -3   10    4 o  329.659   3.2378  1087.28   21.347  1087.28   21.347  ?   ?   329.659   3.2378  ?   ?       ?      ? 
1 1 1   -3   10    5 o  155.175   1.7785  241.899   3.8794  268.247   7.6708  214.939   7.8490  163.764   2.3420  146.586   2.6773 17.17780 3.557075 
1 1 1   -3   10    6 o  141.288   1.4345  199.426   2.8629  191.471   5.5173  208.005   5.9505  138.363   1.9938  144.212   2.0631 -5.849365 2.869057 
1 1 1   -3   10    7 o  326.767   2.8682  1065.99   13.201  1024.27   24.831  1113.34   28.186  319.964   3.8803  333.571   4.2248 -13.60721 5.736351 
1 1 1   -3   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   10    9 o  451.843   5.4079  2044.15   34.530  2073.88   70.969  2015.98   67.249  455.028   7.7983  448.658   7.4945 6.369385 10.81579 
1 1 1   -3   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   10   12 o  720.195   11.743  5207.00  169.144  5207.00  169.144  ?   ?   720.195   11.743  ?   ?       ?      ? 
1 1 1   -3   10   13 o  103.525   1.8131  107.185   3.7540  107.185   3.7540  ?   ?   103.525   1.8131  ?   ?       ?      ? 
1 1 1   -3   10   14 o  486.586   4.1561  2363.25   28.499  2526.79   60.872  2219.28   53.588  502.347   6.0587  470.824   5.6909 31.52298 8.312285 
1 1 1   -3   10   15 o  124.568   1.3335  153.020   2.3176  181.531   5.3084  130.928   4.1134  134.721   1.9701  114.415   1.7976 20.30566 2.666978 
1 1 1   -3   10   16 o  268.518   2.3973  719.689   9.0787  766.175   19.243  678.168   17.188  276.702   3.4772  260.334   3.3011 16.36722 4.794613 
1 1 1   -3   10   17 o  442.438   3.7594  1957.36   23.468  2070.51   49.499  1855.34   44.627  454.550   5.4448  430.326   5.1852 24.22382 7.518850 
1 1 1   -3   10   18 o  196.292   2.0540  383.942   5.6796  425.309   12.193  347.870   10.632  206.143   2.9573  186.440   2.8514 19.70367 4.108068 
1 1 1   -3   10   19 o  126.430   1.4635  159.495   2.6095  149.514   4.9367  170.686   5.5357  122.247   2.0191  130.613   2.1191 -8.365967 2.927053 
1 1 1   -3   10   20 o  194.107   2.9397   0.0000   0.0000  ?   ?   377.198   11.412  ?   ?   194.107   2.9397      ?      ? 
1 1 1   -3   10   21 o   84.117   1.1972   70.480   1.4177   80.843   3.0351   61.397   2.6604   89.894   1.6882   78.340   1.6980 11.55412 2.394372 
1 1 1   -3   10   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   10   23 o  130.207   1.9547  169.645   5.0903  169.645   5.0903  ?   ?   130.207   1.9547  ?   ?       ?      ? 
1 1 1   -3   10   24 o  193.014   1.8312  373.351   4.9890  383.736   9.7413  362.450   10.227  195.777   2.4879  190.251   2.6877 5.526031 3.662393 
1 1 1   -3   10   25 o  134.044   1.5572  179.709   2.9487  167.476   5.7231  192.710   6.0826  129.342   2.2124  138.746   2.1920 -9.403549 3.114401 
1 1 1   -3   10   26 o   57.276   1.2028   32.072   0.9443   21.658   1.6343   46.323   2.2364   46.517   1.7567   68.035   1.6436 -21.51733 2.405665 
1 1 1   -3   10   27 o  126.577   2.8032  160.721   7.0963  160.721   7.0963  ?   ?   126.577   2.8032  ?   ?       ?      ? 
1 1 1   -3   10   28 o   55.606   1.2285   30.301   0.9444   25.470   1.6251   37.005   2.2548   50.434   1.6111   60.778   1.8550 -10.34388 2.456971 
1 1 1   -3   10   29 o  116.355   1.5259  135.026   2.4918  124.812   4.5650  147.302   5.4866  111.557   2.0460  121.152   2.2643 -9.595238 3.051796 
1 1 1   -3   10   30 o   89.606   1.3366   80.630   1.6834   82.148   3.1857   78.929   3.5697   90.520   1.7597   88.693   2.0124 1.826431 2.673197 
1 1 1   -3   10   31 o   73.562   1.2438   54.150   1.2901   48.141   2.4576   60.789   2.7156   69.275   1.7738   77.849   1.7442 -8.573807 2.487658 
1 1 1   -3   10   32 o   31.309   1.7179   10.111   0.7344   12.641   1.4285   7.4342   1.5114   35.472   2.0135   27.146   2.7839 8.326677 3.435745 
1 1 1   -3   10   33 o   45.871   1.4991   21.091   0.9691   19.114   1.8217   23.338   2.0705   43.587   2.0897   48.155   2.1499 -4.567459 2.998143 
1 1 1   -3   10   34 o   91.582   1.3839   84.394   1.7918   86.010   3.6587   82.843   3.5113   92.434   1.9791   90.730   1.9350 1.704666 2.767884 
1 1 1   -3   10   35 o  122.722   1.5394  151.782   2.6613  145.395   5.0074  159.028   5.6801  120.023   2.0860  125.421   2.2644 -5.398071 3.078805 
1 1 1   -3   10   36 o   70.710   1.3567   50.313   1.3468   53.081   2.9399   47.972   2.4852   72.458   2.0287   68.962   1.8019 3.495491 2.713374 
1 1 1   -3   10   37 o   34.794   1.7731   12.059   0.8533   9.9164   1.4684   15.031   2.0367   31.228   2.3511   38.360   2.6547 -7.132061 3.546152 
1 1 1   -3   10   38 o   23.119   2.6498   5.6790   0.8456   5.0749   1.6435   6.3191   1.7418   21.644   3.9426   24.593   3.5413 -2.948730 5.299505 
1 1 1   -3   10   39 o   15.998   3.6399   2.7789   0.9751   3.9475   1.9814   1.6466   1.9200   18.507   5.1612   13.489   5.1338 5.017653 7.279714 
1 1 1   -3   10   40 o   71.552   1.4740   52.269   1.4904   51.210   3.0259   53.296   2.9368   70.801   2.1369   72.303   2.0309 -1.501480 2.948061 
1 1 1   -3   10   41 o   33.538   2.0776   11.788   0.9799   9.9963   1.8555   13.793   2.0767   30.803   3.0118   36.273   2.8626 -5.469460 4.155175 
1 1 1   -3   10   42 o   17.330   3.4742   3.6702   0.9245   2.6573   1.9784   4.5588   1.7357   15.005   5.2870   19.655   4.5087 -4.650672 6.948449 
1 1 1   -3   10   43 o   32.161   2.2805   11.349   0.9815   16.297   2.0797   6.9274   1.8586   39.312   2.6451   25.009   3.7157 14.30302 4.561070 
1 1 1   -3   10   44 o   23.968   4.5206   7.9368   1.5708   11.354   3.6372   5.3391   2.7648   28.504   6.5190   19.431   6.2646 9.072504 9.041147 
1 1 1   -3   11    1 o  137.227   2.0313  185.015   3.8668  158.503   6.7277  220.849   9.0931  125.877   2.6723  148.577   3.0601 -22.70042 4.062673 
1 1 1   -3   11    2 o   55.544   0.9949   32.018   0.7024   26.382   1.7848   35.675   1.1581   51.360   1.7376   59.727   0.9695 -8.367184 1.989749 
1 1 1   -3   11    3 o   96.018   1.0041   92.208   1.3628   91.890   2.7709   92.516   2.6819   95.855   1.4454   96.181   1.3942 -0.3266220 2.008193 
1 1 1   -3   11    4 o  234.628   2.3756  551.614   7.1627  554.207   11.468  547.301   19.080  235.388   2.4359  233.867   4.0793 1.521179 4.751240 
1 1 1   -3   11    5 o  190.000   2.0108  360.779   5.0290  359.608   8.2514  362.606   12.878  189.617   2.1758  190.383   3.3821 -0.7656708 4.021521 
1 1 1   -3   11    6 o  209.119   2.0110  437.411   5.9472  440.448   11.962  434.408   11.827  209.841   2.8503  208.397   2.8377 1.443405 4.022034 
1 1 1   -3   11    7 o  588.448   6.6952  3471.31   55.709  3547.57  112.896  3397.01  109.978  594.825   9.4899  582.072   9.4471 12.75208 13.39046 
1 1 1   -3   11    8 o  376.719   3.3133  1414.29   17.565  1523.34   37.955  1320.34   32.698  390.174   4.8638  363.264   4.5006 26.90924 6.626629 
1 1 1   -3   11    9 o  563.212   6.5800  3169.92   52.257  3413.79  111.053  2953.17   98.703  583.582   9.5147  542.841   9.0914 40.74066 13.15991 
1 1 1   -3   11   10 o  455.070   7.5242   0.0000   0.0000  ?   ?   2074.05   68.481  ?   ?   455.070   7.5242      ?      ? 
1 1 1   -3   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   11   13 o  619.995   6.1884  3873.88   52.574  3707.66  121.067  4001.46   92.928  607.956   9.9569  632.033   7.3515 -24.07678 12.37679 
1 1 1   -3   11   14 o  531.073   5.4196  2841.86   39.141  2732.97   92.059  2922.40   68.091  521.977   8.8183  540.169   6.3027 -18.19147 10.83910 
1 1 1   -3   11   15 o  298.473   2.6784  884.621   11.208  799.967   20.383  988.044   24.902  282.742   3.6045  314.204   3.9627 -31.46210 5.356760 
1 1 1   -3   11   16 f  153.864   1.6991  235.251   3.6709  213.608   6.7277  261.243   8.0794  146.129   2.3020  161.599   2.4998 -15.46930 3.398250 
1 1 1   -3   11   17 o  274.767   2.4753  755.536   9.6164  776.791   19.513  734.883   18.960  278.576   3.5023  270.957   3.4988 7.618561 4.950534 
1 1 1   -3   11   18 o   80.553   1.2181   64.243   1.3714   72.862   3.1027   57.416   2.4576   85.344   1.8178   75.763   1.6219 9.581604 2.436154 
1 1 1   -3   11   19 o  183.711   1.8545  334.559   4.7770  394.343   10.608  285.579   8.6907  198.497   2.6720  168.925   2.5724 29.57220 3.708976 
1 1 1   -3   11   20 o  193.449   1.8959  374.493   5.1855  366.959   10.193  382.295   10.555  191.470   2.6617  195.427   2.7006 -3.957123 3.791847 
1 1 1   -3   11   21 o  188.090   1.8885  354.001   5.0212  368.495   10.260  340.110   9.8335  191.859   2.6740  184.322   2.6675 7.537048 3.776966 
1 1 1   -3   11   22 o   68.173   1.7910   46.613   1.6497   47.069   2.8201   45.969   3.9752   68.587   2.0559   67.760   2.9333 0.8268509 3.581998 
1 1 1   -3   11   23 o  205.897   2.0359  424.771   5.9192  432.427   11.554  416.729   12.137  207.810   2.7799  203.983   2.9751 3.826599 4.071743 
1 1 1   -3   11   24 o   33.932   1.4792   12.172   0.6472   18.251   1.3210   6.3345   1.2687   42.711   1.5464   25.153   2.5221 17.55815 2.958393 
1 1 1   -3   11   25 o  133.140   1.5968  176.816   2.9830  213.528   6.3990  144.756   5.5880  146.043   2.1908  120.238   2.3237 25.80559 3.193615 
1 1 1   -3   11   26 o   61.890   1.2250   37.575   1.0500   50.387   2.4453   27.934   1.8401   70.952   1.7232   52.828   1.7416 18.12388 2.450030 
1 1 1   -3   11   27 o   97.902   1.3479   96.129   1.8605  106.411   3.7724   86.123   3.6710  103.080   1.8298   92.724   1.9796 10.35691 2.695733 
1 1 1   -3   11   28 o   45.463   1.2904   20.765   0.8061   21.138   1.4254   20.278   1.8555   45.946   1.5512   44.979   2.0626 0.9671211 2.580778 
1 1 1   -3   11   29 o   42.547   1.2834   18.140   0.7715   16.933   1.5114   19.400   1.5759   41.100   1.8387   43.995   1.7910 -2.894730 2.566852 
1 1 1   -3   11   30 o   22.108   1.9562   4.9531   0.6014   5.2715   1.1151   4.5803   1.3056   22.901   2.4347   21.316   3.0625 1.585711 3.912378 
1 1 1   -3   11   31 o   11.633   3.0257   1.0988   0.6562   1.2165   1.2595   0.9708   1.3701   11.798   4.2123   11.467   4.3448 0.3308687 6.051494 
1 1 1   -3   11   32 o  145.164   1.6775  211.968   3.4407  225.826   7.0625  198.804   6.7092  149.794   2.3574  140.535   2.3870 9.258606 3.354901 
1 1 1   -3   11   33 o   83.845   1.4144   70.647   1.6705   69.633   3.1642   71.780   3.5389   83.232   1.9008   84.459   2.0951 -1.226959 2.828860 
1 1 1   -3   11   34 o   23.955   2.0676   5.7986   0.6963   4.9121   1.3025   6.8168   1.4961   21.992   2.9614   25.917   2.8862 -3.925121 4.135221 
1 1 1   -3   11   35 o   29.017   2.2745   8.6201   0.9144   8.6692   1.6435   8.5586   2.0613   29.186   2.8156   28.847   3.5729 0.3394814 4.548933 
1 1 1   -3   11   36 o   14.528   2.8697   2.2559   0.6471   3.1212   1.2288   1.2933   1.3670   17.033   3.7104   12.023   4.3788 5.009076 5.739407 
1 1 1   -3   11   37 o   35.557   1.7181   12.939   0.8533   15.744   1.7572   10.291   1.6589   39.372   2.2315   31.741   2.6131 7.630669 3.436276 
1 1 1   -3   11   38 o   17.235   3.0719   3.3094   0.7485   3.6342   1.3701   2.9184   1.6497   18.254   3.8706   16.216   4.7712 2.037592 6.143805 
1 1 1   -3   11   39 o   19.518   3.0829   4.2577   0.8048   4.2793   1.3732   4.2271   1.9446   19.868   3.5871   19.168   5.0149 0.6997719 6.165753 
1 1 1   -3   11   40 o   25.743   2.3457   6.9429   0.8447   6.5710   1.5360   7.3974   1.8770   25.076   3.0627   26.410   3.5536 -1.333839 4.691315 
1 1 1   -3   11   41 o   13.029   3.5599   1.5545   0.9110   1.7449   1.4991   1.2595   2.3224   12.894   4.5963   13.165   5.4373 -0.2707844 7.119727 
1 1 1   -3   11   42 o   21.688   2.8360   5.3942   0.8370   6.6785   1.6527   4.0765   1.6957   24.875   3.3221   18.501   4.5974 6.373997 5.672074 
1 1 1   -3   11   43 o   14.032   3.3354   2.1953   0.8571   3.2195   1.5176   0.8663   1.9692   16.377   4.4977   11.688   4.9265 4.689003 6.670824 
1 1 1   -3   11   44 o   8.7062   3.0087  -3.0588   1.1767  -3.0720   2.0675  -3.0413   2.7310   7.9447   3.8869   9.4677   4.5936 -1.523015 6.017421 
1 1 1   -3   12    1 o  183.880   2.0328  343.361   5.1573  388.958   9.6522  291.044   11.075  197.197   2.4474  170.564   3.2464 26.63234 4.065586 
1 1 1   -3   12    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   12    3 o  192.928   1.7352  370.811   4.7138  344.236   8.8013  401.458   10.150  185.517   2.3721  200.340   2.5332 -14.82375 3.470410 
1 1 1   -3   12    4 o  415.560   5.2571  1728.56   43.693  1728.56   43.693  ?   ?   415.560   5.2571  ?   ?       ?      ? 
1 1 1   -3   12    5 o  270.025   2.7484  706.500   9.1431  655.494   13.763  807.453   27.239  255.997   2.6880  284.053   4.7948 -28.05644 5.496852 
1 1 1   -3   12    6 o  555.310   6.4874  3089.33   50.894  3017.07   98.550  3166.49  105.247  548.628   8.9815  561.992   9.3637 -13.36359 12.97482 
1 1 1   -3   12    7 o   73.144   0.9359   53.470   0.9670   57.542   1.9876   49.613   1.8831   75.854   1.3101   70.435   1.3368 5.419785 1.871755 
1 1 1   -3   12    8 o  195.347   1.9164  381.400   5.2886  371.460   10.233  392.033   10.946  192.715   2.6549  197.978   2.7643 -5.263290 3.832759 
1 1 1   -3   12    9 o  276.106   2.4893  759.774   9.6775  816.540   20.825  710.495   18.079  285.701   3.6446  266.510   3.3917 19.19089 4.978629 
1 1 1   -3   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   12   11 f  276.397   2.4654  757.079   9.5267  683.685   17.114  849.232   21.489  261.434   3.2731  291.360   3.6876 -29.92569 4.930722 
1 1 1   -3   12   12 o  429.177   5.0162  1843.30   43.057  1843.30   43.057  ?   ?   429.177   5.0162  ?   ?       ?      ? 
1 1 1   -3   12   13 o  149.156   1.4932  220.876   3.1220  201.400   5.6771  244.672   6.9366  141.906   2.0003  156.407   2.2175 -14.50102 2.986365 
1 1 1   -3   12   14 o  292.012   2.5637  853.020   10.585  836.225   20.825  870.380   21.525  289.091   3.6018  294.933   3.6492 -5.842377 5.127367 
1 1 1   -3   12   15 o  251.996   2.3687  623.500   8.2391  544.106   14.168  733.830   19.688  233.200   3.0377  270.792   3.6353 -37.59186 4.737468 
1 1 1   -3   12   16 o  289.467   2.5903  838.511   10.600  849.257   21.587  828.143   20.828  291.285   3.7055  287.648   3.6204 3.637665 5.180532 
1 1 1   -3   12   17 o  145.544   1.5607  210.988   3.1932  197.385   5.9105  226.975   6.9458  140.466   2.1039  150.621   2.3057 -10.15504 3.121325 
1 1 1   -3   12   18 o   18.434   1.7003   3.3758   0.4399   4.0274   0.9615   2.8262   0.8110   20.062   2.3964   16.806   2.4128 3.255978 3.400680 
1 1 1   -3   12   19 o  110.044   1.3434  121.046   2.0797  119.399   3.9107  122.917   4.4421  109.248   1.7898  110.840   2.0038 -1.591942 2.686771 
1 1 1   -3   12   20 o   65.461   1.1432   42.860   1.0580   43.352   2.1504   42.384   2.0828   65.830   1.6333   65.092   1.5999 0.7383575 2.286348 
1 1 1   -3   12   21 o   71.377   1.2178   50.933   1.2214   50.421   2.2856   51.520   2.6235   70.994   1.6097   71.760   1.8280 -0.7660370 2.435688 
1 1 1   -3   12   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   12   23 o  175.197   1.8341  307.133   4.5323  303.065   8.6661  311.593   9.5017  173.990   2.4904  176.404   2.6932 -2.414139 3.668140 
1 1 1   -3   12   24 o  119.154   1.4479  141.604   2.4317  153.747   5.1917  130.904   4.5742  123.940   2.0944  114.367   1.9998 9.572960 2.895819 
1 1 1   -3   12   25 o  264.019   2.5231  699.384   9.4172  704.821   18.598  693.808   19.077  265.073   3.5081  262.965   3.6273 2.107269 5.046177 
1 1 1   -3   12   26 o  118.802   1.5029  141.301   2.5241  144.111   5.1548  138.605   4.9459  119.957   2.1486  117.647   2.1020 2.309753 3.005819 
1 1 1   -3   12   27 o   88.759   1.3177   79.013   1.6478   81.135   3.1703   76.717   3.4314   90.009   1.7611   87.509   1.9606 2.499855 2.635414 
1 1 1   -3   12   28 o   48.342   1.2079   23.428   0.8239   21.203   1.6220   25.725   1.6742   46.005   1.7629   50.679   1.6518 -4.674461 2.415809 
1 1 1   -3   12   29 o  160.800   1.7933  258.858   4.0422  271.721   8.8811  248.113   7.4189  164.403   2.7010  157.197   2.3597 7.205704 3.586634 
1 1 1   -3   12   30 o   59.889   1.2513   35.962   1.0576   39.604   2.1719   32.505   2.0613   62.848   1.7279   56.930   1.8104 5.918396 2.502640 
1 1 1   -3   12   31 o   46.590   1.3104   21.774   0.8618   21.400   1.6558   22.180   1.7971   46.179   1.7928   47.002   1.9117 -0.8231201 2.620877 
1 1 1   -3   12   32 o  142.087   1.7426  203.160   3.4939  224.726   7.2438  183.066   6.7492  149.380   2.4246  134.794   2.5035 14.58640 3.485162 
1 1 1   -3   12   33 o   28.357   1.9194   8.1296   0.7695   8.2391   1.5237   8.0179   1.5544   28.555   2.6681   28.159   2.7601 0.3961391 3.838868 
1 1 1   -3   12   34 o   73.710   1.3613   54.692   1.4168   55.112   2.9338   54.301   2.7402   73.968   1.9831   73.452   1.8653 0.5156097 2.722524 
1 1 1   -3   12   35 o   48.763   1.4450   23.952   0.9938   25.356   2.1043   22.696   1.8831   50.101   2.1001   47.425   1.9854 2.675743 2.889976 
1 1 1   -3   12   36 o   40.191   1.6749   16.412   0.9505   17.753   1.9323   15.114   1.8708   41.822   2.3101   38.560   2.4259 3.262482 3.349888 
1 1 1   -3   12   37 o   25.185   2.6811   6.7036   0.9258   5.4682   1.7572   8.0794   1.9569   22.495   4.0537   27.875   3.5101 -5.379766 5.362246 
1 1 1   -3   12   38 o   10.460   3.0661   0.4055   0.7509   0.8847   1.5268  -0.0584   1.4776   11.357   4.5103   9.5633   4.1547 1.793901 6.132219 
1 1 1   -3   12   39 o   28.599   2.6470   8.9631   1.0020   11.342   1.9722   6.5065   2.0367   33.013   2.9871   24.186   4.3708 8.826824 5.294010 
1 1 1   -3   12   40 o   49.110   1.7383   24.852   1.2056   24.705   2.4791   24.991   2.3470   48.924   2.5336   49.296   2.3805 -0.3721313 3.476510 
1 1 1   -3   12   41 o   25.227   3.0495   7.1512   1.0205   3.2563   1.7879   12.331   2.3777   16.585   4.9876   33.870   3.5101 -17.28479 6.098951 
1 1 1   -3   12   42 o   17.544   3.3021   3.5870   0.9915   0.7926   2.0398   6.2300   1.9292   11.839   5.0033   23.250   4.3107 -11.41097 6.604153 
1 1 1   -3   12   43 o   29.149   2.9080   9.6011   1.1945   8.8258   2.2426   10.485   2.5559   27.982   4.0072   30.317   4.2154 -2.334709 5.816060 
1 1 1   -3   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   13    2 o  479.355   8.1040  2302.85   77.694  2302.85   77.694  ?   ?   479.355   8.1040  ?   ?       ?      ? 
1 1 1   -3   13    3 o  336.872   3.8174  1130.24   16.728  1159.99   44.086  1112.05   26.957  340.357   6.4765  333.386   4.0429 6.971344 7.634754 
1 1 1   -3   13    4 o  428.481   5.2029  1837.47   44.587  1837.47   44.587  ?   ?   428.481   5.2029  ?   ?       ?      ? 
1 1 1   -3   13    5 o  352.427   3.3974  1250.03   15.358  1271.45   24.644  1214.60   40.756  356.513   3.4562  348.341   5.8500 8.172394 6.794730 
1 1 1   -3   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   13    7 o  352.198   3.0138  1241.05   15.010  1239.01   30.238  1243.06   29.805  351.910   4.2962  352.487   4.2277 -0.5772705 6.027553 
1 1 1   -3   13    8 o  407.283   3.4212  1659.53   19.702  1695.96   39.948  1624.08   38.876  411.691   4.8517  402.874   4.8249 8.817657 6.842399 
1 1 1   -3   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   13   10 o  279.039   4.8936   0.0000   0.0000  ?   ?   779.154   27.310  ?   ?   279.039   4.8936      ?      ? 
1 1 1   -3   13   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   13   12 o  297.072   2.6483  882.032   11.103  905.984   23.249  860.138   21.252  300.924   3.8629  293.219   3.6239 7.704407 5.296694 
1 1 1   -3   13   13 o  419.617   3.6932  1760.57   21.871  1706.71   41.828  1819.59   45.840  412.913   5.0650  426.321   5.3763 -13.40869 7.386395 
1 1 1   -3   13   14 o  270.639   2.5319  730.069   9.6451  681.959   17.977  785.759   20.810  261.064   3.4431  280.215   3.7132 -19.15070 5.063846 
1 1 1   -3   13   15 o  527.523   4.3577  2780.91   32.398  2970.08   69.138  2614.09   60.967  544.317   6.3509  510.728   5.9686 33.58853 8.715430 
1 1 1   -3   13   16 o  208.875   2.0155  436.299   5.9451  473.426   12.230  401.178   11.569  217.519   2.8112  200.232   2.8889 17.28731 4.030955 
1 1 1   -3   13   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   13   18 o   89.702   1.1845   80.573   1.4968   70.619   2.9245   91.008   3.0659   84.021   1.7404   95.384   1.6071 -11.36338 2.368905 
1 1 1   -3   13   19 o  152.076   1.5730  228.608   3.3316  260.475   7.6616  204.088   5.8952  161.333   2.3745  142.820   2.0638 18.51318 3.146032 
1 1 1   -3   13   20 o   72.393   1.1537   52.139   1.1747   60.399   2.5375   45.020   2.1873   77.701   1.6328   67.084   1.6302 10.61734 2.307346 
1 1 1   -3   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   13   22 o  175.837   1.8791  309.564   4.6710  312.063   9.2283  307.003   9.4587  176.558   2.6134  175.115   2.7007 1.443512 3.758135 
1 1 1   -3   13   23 o  141.258   1.6486  199.767   3.2914  201.121   6.4696  198.365   6.7000  141.748   2.2821  140.767   2.3798 0.9804077 3.297194 
1 1 1   -3   13   24 o  158.634   1.7301  248.072   3.8049  218.892   6.6294  287.379   8.9303  147.871   2.2416  169.398   2.6359 -21.52649 3.460168 
1 1 1   -3   13   25 f   85.804   1.2764   73.542   1.5401   86.342   3.2532   62.036   2.9245   92.882   1.7513   78.726   1.8574 14.15549 2.552839 
1 1 1   -3   13   26 o   47.544   2.0078   22.381   1.3340   26.478   3.0290   19.157   2.3839   51.377   2.9478   43.711   2.7269 7.666004 4.015659 
1 1 1   -3   13   27 o   54.742   1.3630   30.563   1.0270   35.500   1.9384   25.000   2.1842   59.543   1.6278   49.941   2.1868 9.602009 2.726098 
1 1 1   -3   13   28 o   47.831   1.2324   22.894   0.8306   22.346   1.5729   23.507   1.7603   47.229   1.6651   48.433   1.8172 -1.203438 2.464735 
1 1 1   -3   13   29 o   66.989   1.4015   44.649   1.3149   40.560   2.3808   49.693   2.9368   63.601   1.8717   70.376   2.0865 -6.774738 2.802975 
1 1 1   -3   13   30 o   32.159   1.7074   10.387   0.7756   11.145   1.6036   9.6768   1.5022   33.295   2.4082   31.023   2.4211 2.271683 3.414816 
1 1 1   -3   13   31 o   62.022   1.3450   39.019   1.1628   45.035   2.2702   32.701   2.3839   67.000   1.6942   57.045   2.0895 9.955322 2.690019 
1 1 1   -3   13   32 o  133.918   1.6768  180.661   3.1739  189.622   6.4051  171.860   6.2915  137.226   2.3338  130.611   2.4085 6.614517 3.353699 
1 1 1   -3   13   33 o   75.982   1.2809   58.007   1.3759   60.451   2.7986   55.643   2.7064   77.558   1.8042   74.407   1.8187 3.150948 2.561776 
1 1 1   -3   13   34 o   29.290   2.1256   8.5704   0.8591   7.5172   1.4776   10.033   2.0521   27.226   2.7137   31.355   3.2724 -4.128864 4.251172 
1 1 1   -3   13   35 o   12.784   2.8828   1.3294   0.7108   2.7249   1.1950  -0.7188   1.7541   15.928   3.7991   9.6390   4.3368 6.289275 5.765505 
1 1 1   -3   13   36 o   20.954   2.6011   4.6105   0.7539   4.1503   1.4377   5.1179   1.5852   19.681   3.7877   22.227   3.5659 -2.545942 5.202123 
1 1 1   -3   13   37 o   31.408   1.6784   9.9762   0.7395   9.0286   1.3486   11.127   1.6374   29.795   2.2631   33.021   2.4793 -3.226091 3.356883 
1 1 1   -3   13   38 o   25.187   2.5059   6.6042   0.8766   6.1379   1.5514   7.2100   2.0152   24.287   3.1939   26.088   3.8624 -1.801523 5.011837 
1 1 1   -3   13   39 o   42.188   1.8973   18.349   1.1150   17.827   2.0122   18.997   2.5006   41.649   2.4156   42.726   2.9263 -1.077217 3.794532 
1 1 1   -3   13   40 o   38.429   1.7324   15.262   0.9390   16.082   1.8463   14.414   1.9108   39.535   2.3350   37.323   2.5598 2.212147 3.464777 
1 1 1   -3   13   41 o   26.570   2.4856   7.5667   0.9279   6.3529   1.7357   8.9610   1.9937   24.257   3.5778   28.883   3.4514 -4.626104 4.971183 
1 1 1   -3   13   42 o   26.169   2.6053   7.5234   0.9496   8.0978   1.7910   6.8751   2.0214   27.480   3.2587   24.858   4.0659 2.621979 5.210618 
1 1 1   -3   13   43 o   47.070   1.8018   23.454   1.1567   24.438   2.0429   22.171   2.6665   48.585   2.1024   45.554   2.9267 3.030720 3.603562 
1 1 1   -3   14    1 o  187.517   2.1796  352.452   5.4508  355.433   9.1330  348.039   13.520  188.513   2.4224  186.521   3.6242 1.991440 4.359233 
1 1 1   -3   14    2 o  238.371   2.0486  567.614   6.8953  591.894   14.392  545.283   13.237  243.257   2.9582  233.485   2.8347 9.772141 4.097167 
1 1 1   -3   14    3 f  206.053   1.8152  423.801   5.2691  441.345   11.231  408.296   9.9256  210.061   2.6733  202.046   2.4563 8.014618 3.630426 
1 1 1   -3   14    4 o  339.172   3.4598  1141.61   15.983  1092.52   27.242  1211.31   38.670  330.455   4.1220  347.890   5.5578 -17.43524 6.919549 
1 1 1   -3   14    5 o  318.985   3.3338  1023.07   14.784  1067.56   27.141  969.845   32.471  326.661   4.1543  311.310   5.2152 15.35071 6.667604 
1 1 1   -3   14    6 o  496.651   4.9682  2476.06   33.835  2514.06   59.511  2425.97   78.422  501.172   5.9372  492.131   7.9676 9.041656 9.936419 
1 1 1   -3   14    7 o  329.938   2.8781  1087.20   13.380  1052.65   25.261  1126.10   28.447  324.380   3.8937  335.495   4.2395 -11.11435 5.756272 
1 1 1   -3   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   14   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   14   11 o   64.848   1.1543   38.226   0.9717   65.753   2.8047   23.633   1.4868   81.085   1.7295   48.612   1.5293 32.47261 2.308675 
1 1 1   -3   14   12 o  449.454   3.7863  2021.85   24.061  2090.00   48.774  1955.51   47.487  456.928   5.3372  441.979   5.3721 14.94882 7.572628 
1 1 1   -3   14   13 o   68.774   1.0146   46.710   0.9750   54.933   2.2149   40.243   1.7418   74.113   1.4943   63.435   1.3729 10.67854 2.029231 
1 1 1   -3   14   14 o  347.456   2.9716  1207.32   14.583  1168.96   28.124  1248.64   30.290  341.736   4.1149  353.176   4.2882 -11.44019 5.943156 
1 1 1   -3   14   15 o  293.086   2.5706  854.681   10.557  925.111   23.402  796.796   19.234  304.006   3.8490  282.166   3.4082 21.83951 5.141111 
1 1 1   -3   14   16 o  299.171   2.7744  889.925   11.643  985.666   25.771  811.029   21.237  313.726   4.1072  284.615   3.7308 29.11029 5.548709 
1 1 1   -3   14   17 o  223.633   2.2154  501.094   6.9924  487.326   14.362  514.157   13.627  220.628   3.2547  226.639   3.0064 -6.011322 4.430756 
1 1 1   -3   14   18 o   68.597   1.0545   46.956   1.0137   48.476   2.2211   45.681   1.8647   69.614   1.5953   67.580   1.3796 2.034439 2.109087 
1 1 1   -3   14   19 o  201.521   2.7737   0.0000   0.0000  ?   ?   406.536   11.179  ?   ?   201.521   2.7737      ?      ? 
1 1 1   -3   14   20 o  138.152   2.2103  191.001   6.1071  191.001   6.1071  ?   ?   138.152   2.2103  ?   ?       ?      ? 
1 1 1   -3   14   21 o  148.329   1.7956  220.265   3.7630  222.345   7.3667  218.093   7.6923  149.048   2.4712  147.609   2.6056 1.438980 3.591132 
1 1 1   -3   14   22 o  166.102   1.7294  275.030   4.0459  300.610   8.6999  252.792   7.5633  173.288   2.5102  158.917   2.3796 14.37051 3.458894 
1 1 1   -3   14   23 o  190.122   1.8615  360.654   4.9846  387.741   10.703  337.041   9.3297  196.771   2.7196  183.473   2.5425 13.29875 3.722999 
1 1 1   -3   14   24 o  125.898   1.5363  158.799   2.7320  164.168   5.3883  153.277   5.5419  128.063   2.1038  123.734   2.2394 4.328835 3.072603 
1 1 1   -3   14   25 o  180.258   1.8967  325.617   4.8345  332.522   9.7044  318.763   9.6338  182.165   2.6636  178.352   2.7008 3.813858 3.793307 
1 1 1   -3   14   26 o   17.841   3.3010   3.2993   1.1336   3.2993   1.1336  ?   ?    17.841   3.3010  ?   ?       ?      ? 
1 1 1   -3   14   27 o   54.108   1.2667   29.341   0.9642   33.927   1.9968   25.058   1.8647   58.202   1.7154   50.013   1.8642 8.189426 2.533351 
1 1 1   -3   14   28 o  109.639   1.4516  120.468   2.2493  126.124   4.6264  115.117   4.3776  112.140   2.0628  107.138   2.0430 5.001976 2.903241 
1 1 1   -3   14   29 o   98.400   1.4034   96.794   1.9425  113.148   4.1411   82.345   3.6587  106.207   1.9495   90.594   2.0193 15.61292 2.806830 
1 1 1   -3   14   30 o   30.488   1.4094   9.2865   0.6037   7.7752   1.1274   11.028   1.2995   27.828   2.0257   33.147   1.9601 -5.318630 2.818766 
1 1 1   -3   14   31 o   82.697   1.3351   68.721   1.5570   69.986   3.0044   67.360   3.2317   83.504   1.7990   81.891   1.9732 1.612526 2.670169 
1 1 1   -3   14   32 o  125.356   1.5712  158.201   2.7846  163.956   5.6125  152.534   5.5265  127.628   2.1988  123.085   2.2450 4.542732 3.142410 
1 1 1   -3   14   33 o   39.509   1.6515   15.614   0.9129   14.183   1.6466   17.394   2.0490   37.516   2.1945   41.502   2.4686 -3.986824 3.303002 
1 1 1   -3   14   34 o   51.143   1.4130   25.997   0.9898   23.919   1.6896   28.938   2.3900   48.759   1.7326   53.526   2.2326 -4.766655 2.826001 
1 1 1   -3   14   35 o   73.938   1.3648   55.126   1.4242   56.555   2.9798   53.818   2.7279   74.833   1.9910   73.043   1.8673 1.790146 2.729656 
1 1 1   -3   14   36 o   26.407   2.2671   7.3244   0.8115   8.2483   1.4653   6.1778   1.8186   28.447   2.5756   24.367   3.7317 4.079884 4.534204 
1 1 1   -3   14   37 f   16.205   3.5763   2.7728   0.9482   1.5391   1.8033   4.1411   1.9999   13.251   4.9951   19.160   5.1196 -5.908692 7.152685 
1 1 1   -3   14   38 o   27.389   2.3498   7.9579   0.8832   6.8352   1.9261   8.9088   1.6312   25.397   3.7921   29.381   2.7760 -3.984426 4.699626 
1 1 1   -3   14   39 o   29.111   2.4294   8.8371   0.9811   7.8797   1.7172   10.113   2.2886   27.430   3.1302   30.792   3.7162 -3.362003 4.858872 
1 1 1   -3   14   40 o   32.689   2.2656   11.195   1.0322   14.402   2.2886   8.5617   1.8801   36.974   3.0950   28.405   3.3094 8.568792 4.531125 
1 1 1   -3   14   41 o   19.867   3.6711   4.7687   1.0287   4.5189   1.8278   5.0903   2.3531   19.549   4.7213   20.185   5.6230 -0.6358986 7.342270 
1 1 1   -3   14   42 o   25.720   2.5622   7.3353   0.8850   5.3422   1.7050   9.4863   1.8401   21.623   4.0913   29.817   3.0857 -8.193859 5.124433 
1 1 1   -3   14   43 o   36.279   2.7854   14.863   1.3731   15.259   2.4115   14.340   3.1887   37.521   3.2136   35.038   4.5505 2.483486 5.570782 
1 1 1   -3   15    1 o  596.029   9.8315   0.0000   0.0000  ?   ?   3561.86  117.197  ?   ?   596.029   9.8315      ?      ? 
1 1 1   -3   15    2 o  355.291   2.9783  1259.32   14.925  1169.61   28.247  1359.82   31.645  341.917   4.1307  368.666   4.2918 -26.74915 5.956675 
1 1 1   -3   15    3 o  431.717   4.4663  1869.92   26.016  1842.23   62.865  1889.47   44.384  428.905   7.3286  434.529   5.1072 -5.623535 8.932594 
1 1 1   -3   15    4 o  196.932   2.0184  393.678   5.3264  420.517   9.1822  356.604   12.684  205.051   2.2390  188.811   3.3590 16.24001 4.036813 
1 1 1   -3   15    5 o  412.840   4.2169  1704.57   23.747  1697.00   41.070  1714.95   56.300  411.812   4.9864  413.868   6.8018 -2.055969 8.433771 
1 1 1   -3   15    6 o  390.401   3.6907  1539.03   18.670  1583.90   30.410  1467.67   48.362  397.904   3.8212  382.897   6.3153 15.00693 7.381413 
1 1 1   -3   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   15    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   15   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   15   11 o  254.464   2.3294  643.467   8.2958  597.878   15.028  699.641   18.518  244.476   3.0736  264.451   3.5012 -19.97575 4.658889 
1 1 1   -3   15   12 o  242.858   2.2553  589.067   7.7034  574.184   14.417  606.145   16.543  239.575   3.0088  246.140   3.3604 -6.565659 4.510610 
1 1 1   -3   15   13 o  336.017   2.8965  1127.07   13.727  1055.96   25.980  1206.72   29.104  324.818   3.9992  347.216   4.1911 -22.39807 5.792951 
1 1 1   -3   15   14 f  180.312   1.6896  325.155   4.3066  330.194   8.7951  320.320   8.4388  181.679   2.4205  178.944   2.3579 2.735245 3.379162 
1 1 1   -3   15   15 o  115.221   1.3407  131.472   2.1639  151.763   4.8445  115.092   3.9107  123.174   1.9665  107.268   1.8228 15.90639 2.681431 
1 1 1   -3   15   16 o  345.891   3.0387  1193.45   14.800  1303.44   31.884  1098.16   27.620  360.683   4.4200  331.099   4.1710 29.58395 6.077300 
1 1 1   -3   15   17 o  185.620   1.8534  342.837   4.8179  369.448   10.700  321.039   8.7644  192.125   2.7846  179.115   2.4466 13.01074 3.706713 
1 1 1   -3   15   18 o  266.743   2.5064  710.420   9.4211  666.436   17.704  760.448   20.137  257.959   3.4315  275.526   3.6543 -17.56686 5.012897 
1 1 1   -3   15   19 o  200.391   1.9075  401.062   5.3840  384.679   10.122  419.678   11.502  196.038   2.5817  204.744   2.8088 -8.705963 3.815013 
1 1 1   -3   15   20 o   66.106   1.3884   44.644   1.2412   49.871   2.2149   37.982   2.8232   70.606   1.5685   61.606   2.2913 9.000690 2.776744 
1 1 1   -3   15   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   15   22 o  156.941   2.5221   0.0000   0.0000  ?   ?   246.589   7.9165  ?   ?   156.941   2.5221      ?      ? 
1 1 1   -3   15   23 o  220.164   2.9776  485.585   13.111  485.585   13.111  ?   ?   220.164   2.9776  ?   ?       ?      ? 
1 1 1   -3   15   24 o  142.072   1.5351  201.851   3.0807  193.542   5.9382  210.810   6.4020  139.040   2.1354  145.105   2.2060 -6.064484 3.070254 
1 1 1   -3   15   25 o  144.857   1.7514  209.254   3.5666  226.225   7.7660  194.841   6.5956  150.251   2.5843  139.464   2.3646 10.78723 3.502893 
1 1 1   -3   15   26 o   58.268   1.1759   34.071   0.9605   35.051   1.8033   32.953   2.0552   59.173   1.5237   57.363   1.7914 1.809898 2.351741 
1 1 1   -3   15   27 o   45.588   1.3002   20.883   0.8052   21.200   1.3916   20.447   1.9108   46.014   1.5122   45.162   2.1155 0.8516121 2.600343 
1 1 1   -3   15   28 o   78.539   1.2141   61.803   1.3483   63.056   2.7371   60.586   2.6573   79.323   1.7253   77.756   1.7087 1.567474 2.428269 
1 1 1   -3   15   29 o   41.857   1.3558   17.224   0.7878   13.409   1.3793   22.306   1.8371   36.562   1.8863   47.152   1.9480 -10.58922 2.711602 
1 1 1   -3   15   30 o   50.017   1.2874   25.243   0.9028   27.565   1.7449   22.754   1.8708   52.427   1.6641   47.606   1.9649 4.820889 2.574899 
1 1 1   -3   15   31 o   69.737   1.3013   48.829   1.2781   55.631   2.6419   42.455   2.4760   74.451   1.7743   65.022   1.9040 9.429314 2.602538 
1 1 1   -3   15   32 o   30.054   1.9907   9.1453   0.8158   13.124   1.8033   5.8583   1.4899   36.068   2.4998   24.041   3.0987 12.02620 3.981323 
1 1 1   -3   15   33 o   56.896   1.5575   32.638   1.2398   32.585   2.2856   32.701   2.7095   56.885   2.0089   56.907   2.3807 -0.2206421E-01 3.115025 
1 1 1   -3   15   34 o   25.637   2.3129   6.7458   0.8344   6.2147   1.7080   7.2530   1.6312   24.611   3.4700   26.663   3.0589 -2.052031 4.625788 
1 1 1   -3   15   35 o   70.754   1.4328   50.571   1.4298   49.631   2.7279   51.606   3.0044   70.094   1.9459   71.415   2.1035 -1.320671 2.865539 
1 1 1   -3   15   36 o   26.845   2.1104   7.1899   0.7708   6.1010   1.2810   8.8351   1.9354   24.447   2.6200   29.242   3.3092 -4.795137 4.220811 
1 1 1   -3   15   37 o   28.393   2.2298   8.3343   0.8783   6.0918   1.6343   10.939   1.8985   24.198   3.3770   32.589   2.9128 -8.391041 4.459656 
1 1 1   -3   15   38 o   14.334   3.2927   2.1688   0.8023   2.9430   1.4807   1.2534   1.7510   16.202   4.4396   12.466   4.8638 3.736961 6.585361 
1 1 1   -3   15   39 o   27.800   2.4528   8.3697   0.9205   9.8673   1.6988   6.5987   2.0091   30.862   2.7522   24.738   4.0607 6.124226 4.905527 
1 1 1   -3   15   40 o   26.795   2.1018   7.5518   0.7956   7.1639   1.5882   7.9411   1.5944   26.072   3.0458   27.517   2.8970 -1.445023 4.203570 
1 1 1   -3   15   41 o   10.325   3.1408   0.2480   0.8322   0.7035   1.4531  -0.3625   1.9476   10.514   4.3152   10.136   4.5647 0.3775759 6.281534 
1 1 1   -3   15   42 o   19.490   3.2296   4.4972   0.8706   3.8891   1.6036   5.2193   1.9046   18.094   4.4550   20.885   4.6769 -2.791170 6.459156 
1 1 1   -3   15   43 o   54.017   2.2905   31.606   1.7358   38.071   3.7294   25.977   3.2471   59.287   3.1452   48.746   3.3306 10.54086 4.580962 
1 1 1   -3   16    1 o  284.869   2.9114  789.901   9.8537  748.219   14.509  878.127   30.711  273.511   2.6524  296.228   5.1836 -22.71695 5.822822 
1 1 1   -3   16    2 o  523.929   6.3161  2731.46   46.391  2500.86   84.434  3012.66  102.961  499.617   8.4499  548.241   9.3901 -48.62408 12.63228 
1 1 1   -3   16    3 o  234.349   2.0998  549.323   6.9587  539.049   13.855  559.690   13.981  232.147   2.9840  236.551   2.9551 -4.403397 4.199663 
1 1 1   -3   16    4 o  174.409   1.9085  304.214   6.6570  304.214   6.6570  ?   ?   174.409   1.9085  ?   ?       ?      ? 
1 1 1   -3   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   16    9 o  500.944   8.1481  2514.44   81.635  2514.44   81.635  ?   ?   500.944   8.1481  ?   ?       ?      ? 
1 1 1   -3   16   10 o  405.419   3.4215  1643.41   19.600  1717.16   40.510  1574.29   37.973  414.219   4.8900  396.620   4.7871 17.59961 6.843097 
1 1 1   -3   16   11 o  499.793   4.8942  2511.89   33.619  2436.03   77.147  2570.48   59.584  492.945   7.8251  506.641   5.8803 -13.69659 9.788310 
1 1 1   -3   16   12 o  307.545   2.6404  946.797   11.478  966.727   22.754  926.508   23.163  310.817   3.6604  304.274   3.8063 6.542511 5.280729 
1 1 1   -3   16   13 o  318.880   2.8442  1016.73   12.810  1055.96   26.634  980.376   24.680  324.794   4.1002  312.966   3.9430 11.82770 5.688464 
1 1 1   -3   16   14 o  404.371   3.4623  1637.21   19.792  1579.67   38.787  1697.16   40.415  397.122   4.8835  411.621   4.9093 -14.49918 6.924579 
1 1 1   -3   16   15 o  417.068   5.1549   0.0000   0.0000  ?   ?   1743.56   42.999  ?   ?   417.068   5.1549      ?      ? 
1 1 1   -3   16   16 o  119.679   1.3469  140.656   2.2335  167.703   5.2746  120.791   3.8738  129.471   2.0370  109.886   1.7626 19.58473 2.693734 
1 1 1   -3   16   17 o   27.974   1.1732   7.7583   0.4586   7.0656   0.8233   8.6292   1.0353   26.577   1.5489   29.370   1.7624 -2.792727 2.346318 
1 1 1   -3   16   18 o   40.003   1.1433   15.726   0.6357   13.277   1.1121   18.994   1.4838   36.432   1.5262   43.574   1.7026 -7.141609 2.286524 
1 1 1   -3   16   19 o   36.299   1.4166   14.131   0.6584   19.559   1.2472   8.0609   1.3947   44.219   1.4103   28.379   2.4573 15.84052 2.833197 
1 1 1   -3   16   20 o   92.037   2.8939   84.809   5.3268   84.809   5.3268  ?   ?    92.037   2.8939  ?   ?       ?      ? 
1 1 1   -3   16   21 o   86.905   1.3169   75.714   1.6140   80.471   3.1826   70.819   3.2747   89.683   1.7744   84.128   1.9463 5.554718 2.633711 
1 1 1   -3   16   22 o  105.637   1.8466  111.664   3.9014  111.664   3.9014  ?   ?   105.637   1.8466  ?   ?       ?      ? 
1 1 1   -3   16   23 o   87.026   1.6644   75.780   2.8969   75.780   2.8969  ?   ?    87.026   1.6644  ?   ?       ?      ? 
1 1 1   -3   16   24 o  121.071   1.6005  143.811   2.6842  175.267   6.3590  120.834   4.6449  132.285   2.4035  109.858   2.1140 22.42675 3.200960 
1 1 1   -3   16   25 o  106.346   1.8271  115.754   2.5419  124.652   4.2609  102.595   6.3007  111.576   1.9094  101.116   3.1156 10.45997 3.654115 
1 1 1   -3   16   26 o   23.169   1.9116   5.3711   0.6240   4.7094   1.1827   6.1102   1.3210   21.662   2.7300   24.676   2.6767 -3.013981 3.823262 
1 1 1   -3   16   27 o   42.635   1.2563   18.256   0.7539   19.092   1.4531   17.354   1.5667   43.658   1.6642   41.612   1.8825 2.045341 2.512626 
1 1 1   -3   16   28 o  109.444   1.4631  120.137   2.2349  119.906   4.0858  120.416   4.9336  109.360   1.8680  109.528   2.2522 -0.1680145 2.926100 
1 1 1   -3   16   29 o   40.857   1.5272   17.310   0.8405   21.012   1.5606   12.988   1.8217   45.779   1.7045   35.935   2.5347 9.844170 3.054497 
1 1 1   -3   16   30 o  148.863   1.7771  223.046   3.7350  220.302   7.2038  226.001   7.7568  147.944   2.4346  149.782   2.5894 -1.837585 3.554201 
1 1 1   -3   16   31 o   63.675   1.3458   40.706   1.2064   40.412   2.2825   41.036   2.5590   63.446   1.7988   63.904   2.0022 -0.4578743 2.691525 
1 1 1   -3   16   32 o   52.608   1.3562   27.472   0.9767   25.501   1.6681   30.256   2.3562   50.397   1.6550   54.820   2.1491 -4.423069 2.712435 
1 1 1   -3   16   33 o   98.053   1.3696   96.769   1.8985   99.843   3.8769   93.819   3.7202   99.575   1.9467   96.531   1.9269 3.043991 2.739115 
1 1 1   -3   16   34 o   60.128   1.4370   36.287   1.2094   34.059   2.1965   39.017   2.6911   58.124   1.8895   62.133   2.1656 -4.008442 2.873995 
1 1 1   -3   16   35 o   51.362   1.3880   26.325   0.9954   22.822   1.7725   30.812   2.2702   47.542   1.8642   55.183   2.0570 -7.641373 2.776036 
1 1 1   -3   16   36 o   46.973   1.6733   22.462   1.1069   22.567   2.1074   22.346   2.3316   47.133   2.2356   46.813   2.4904 0.3193932 3.346604 
1 1 1   -3   16   37 o   20.453   2.8350   4.7235   0.7978   6.9489   1.5729   2.4330   1.6189   25.923   3.0337   14.982   4.7901 10.94120 5.669960 
1 1 1   -3   16   38 o   58.273   1.5783   34.747   1.2918   34.010   2.7464   35.402   2.4392   57.601   2.3840   58.945   2.0690 -1.344788 3.156600 
1 1 1   -3   16   39 o   22.531   3.2101   5.8221   0.9677   6.7430   1.7111   4.6234   2.2272   25.285   3.3836   19.778   5.4563 5.507343 6.420259 
1 1 1   -3   16   40 o   16.059   3.5052   2.7802   0.9653   5.0227   2.0982   0.8694   1.7879   20.494   5.1268   11.625   4.7815 8.869097 7.010497 
1 1 1   -3   16   41 o   11.850   3.4462   0.4820   1.0319  -1.4561   2.1719   2.2364   1.9661   9.5479   4.4783   14.152   5.2392 -4.604117 6.892383 
1 1 1   -3   16   42 o   30.024   2.0605   9.6846   0.8629   10.826   1.6650   8.4572   1.7910   32.067   2.5962   27.981   3.2004 4.086294 4.120970 
1 1 1   -3   16   43 f   41.516   3.9471   22.338   1.7554   24.361   2.6941   18.555   5.0381   47.707   2.8236   35.325   7.3719 12.38137 7.894183 
1 1 1   -3   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   17    6 o  510.003   5.8304  2603.54   59.471  2603.54   59.471  ?   ?   510.003   5.8304  ?   ?       ?      ? 
1 1 1   -3   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   17    8 o  145.067   1.9948  210.469   5.7876  210.469   5.7876  ?   ?   145.067   1.9948  ?   ?       ?      ? 
1 1 1   -3   17    9 o  160.879   1.6654  258.652   3.7844  266.391   7.8520  251.452   7.3052  163.199   2.4057  158.558   2.3036 4.640808 3.330757 
1 1 1   -3   17   10 o  139.492   1.9094  194.608   5.3268  194.608   5.3268  ?   ?   139.492   1.9094  ?   ?       ?      ? 
1 1 1   -3   17   11 o  100.403   1.1764  100.814   1.6680  100.577   3.2348  101.066   3.4437  100.282   1.6129  100.524   1.7129 -0.2423782 2.352716 
1 1 1   -3   17   12 o  191.034   2.5971  365.079   9.9226  365.079   9.9226  ?   ?   191.034   2.5971  ?   ?       ?      ? 
1 1 1   -3   17   13 o  148.141   1.5344  213.826   3.1107  182.013   5.2285  260.555   7.6800  134.895   1.9380  161.387   2.3794 -26.49149 3.068755 
1 1 1   -3   17   14 o   99.633   1.6465   99.290   3.2809   99.290   3.2809  ?   ?    99.633   1.6465  ?   ?       ?      ? 
1 1 1   -3   17   15 f  322.639   4.0247  1042.70   25.971  1042.70   25.971  ?   ?   322.639   4.0247  ?   ?       ?      ? 
1 1 1   -3   17   16 o   81.317   1.1958   66.107   1.3738   70.794   2.8201   61.655   2.6788   84.126   1.6761   78.508   1.7061 5.618141 2.391662 
1 1 1   -3   17   17 o  192.164   1.9651  369.408   5.3301  363.362   10.239  375.973   11.118  190.532   2.6869  193.797   2.8684 -3.265411 3.930282 
1 1 1   -3   17   18 o  206.205   2.8842   0.0000   0.0000  ?   ?   425.714   11.895  ?   ?   206.205   2.8842      ?      ? 
1 1 1   -3   17   19 o  156.559   2.3438   0.0000   0.0000  ?   ?   245.308   7.3390  ?   ?   156.559   2.3438      ?      ? 
1 1 1   -3   17   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   17   21 o   88.898   1.2831   79.144   1.6108   81.869   3.1703   76.330   3.2747   90.457   1.7524   87.340   1.8747 3.116951 2.566214 
1 1 1   -3   17   22 f  113.358   2.0393  128.606   4.6234  128.606   4.6234  ?   ?   113.358   2.0393  ?   ?       ?      ? 
1 1 1   -3   17   23 f   54.901   1.1606   30.151   0.8999   30.471   1.8616   29.851   1.7418   55.182   1.6868   54.619   1.5945 0.5628204 2.321162 
1 1 1   -3   17   24 o  104.561   1.4436  109.315   2.1284  122.846   4.4390   96.851   4.0888  110.771   2.0037   98.350   2.0787 12.42022 2.887189 
1 1 1   -3   17   25 f   91.802   1.7200   84.379   3.1580   84.379   3.1580  ?   ?    91.802   1.7200  ?   ?       ?      ? 
1 1 1   -3   17   26 o   49.785   1.3893   24.963   0.9704   27.144   1.8770   22.628   2.0091   52.056   1.8029   47.514   2.1142 4.542053 2.778518 
1 1 1   -3   17   27 o   81.781   1.3313   67.054   1.5390   64.027   3.0536   70.131   3.1027   79.917   1.9105   83.645   1.8547 -3.728798 2.662662 
1 1 1   -3   17   28 o   40.771   1.4081   16.579   0.7951   11.852   1.4500   22.318   1.7603   34.365   2.1097   47.176   1.8656 -12.81108 2.816245 
1 1 1   -3   17   29 o   36.885   1.4702   13.909   0.7464   16.226   1.4131   11.314   1.5821   40.223   1.7566   33.547   2.3580 6.675114 2.940370 
1 1 1   -3   17   30 o   73.061   1.2625   53.834   1.2922   63.597   2.6296   44.403   2.5405   79.624   1.6513   66.497   1.9103 13.12660 2.525043 
1 1 1   -3   17   31 o   22.897   2.6468   6.1635   0.7461   2.4115   1.6251   9.3481   1.3793   15.321   4.7854   30.473   2.2632 -15.15187 5.293593 
1 1 1   -3   17   32 o   16.506   2.7639   2.9282   0.6849   4.2424   1.2503   1.3363   1.5145   20.450   3.0569   12.561   4.6056 7.889007 5.527765 
1 1 1   -3   17   33 o   22.970   2.7054   5.7349   0.8162   8.3067   1.6589   3.2440   1.6067   28.590   2.9011   17.350   4.5673 11.24071 5.410815 
1 1 1   -3   17   34 o   20.961   2.6824   4.7056   0.7614   5.6648   1.4653   3.6680   1.5852   23.532   3.1135   18.390   4.3688 5.142466 5.364733 
1 1 1   -3   17   35 o   87.166   1.5980   76.836   1.9567   73.571   3.6250   80.665   4.2516   85.231   2.1265   89.100   2.3859 -3.868980 3.196023 
1 1 1   -3   17   36 o   12.921   3.3922   1.4059   0.7676   0.8878   1.2134   2.2979   2.0890   10.669   4.0752   15.173   5.4240 -4.503901 6.784322 
1 1 1   -3   17   37 o   51.950   1.4626   27.469   1.0728   26.121   2.1688   28.788   2.1228   50.658   2.1407   53.243   1.9935 -2.584949 2.925114 
1 1 1   -3   17   38 o   12.008   3.0024   0.7007   0.8114   2.5620   1.3486  -2.1105   2.0367   15.135   4.2701   8.8812   4.2219 6.254021 6.004822 
1 1 1   -3   17   39 o   67.093   1.5671   46.153   1.4861   44.148   2.9614   48.172   2.9829   65.600   2.2572   68.587   2.1745 -2.986938 3.134244 
1 1 1   -3   17   40 o   9.8131   2.9007   0.3904   0.6772   0.7680   1.4070   0.0399   1.3056   10.611   4.2851   9.0155   3.9108 1.595312 5.801425 
1 1 1   -3   17   41 o   16.432   3.5137   3.2260   0.9743   4.4636   1.7050   1.5759   2.2733   19.502   4.4653   13.362   5.4263 6.139810 7.027360 
1 1 1   -3   17   42 o   13.154   3.4298   1.7288   0.9080   0.4608   2.0675   2.7218   1.6189   11.296   4.9110   15.012   4.7891 -3.716231 6.859597 
1 1 1   -3   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   18    4 o  662.251   7.6933  4393.11  101.898  4393.11  101.898  ?   ?   662.251   7.6933  ?   ?       ?      ? 
1 1 1   -3   18    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   18    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   18    7 o  248.217   2.4297  620.281   7.9649  635.206   13.243  597.758   19.983  252.006   2.6276  244.427   4.0878 7.578598 4.859454 
1 1 1   -3   18    8 o  455.043   4.5739  2082.81   28.881  2159.44   52.617  1989.59   64.020  464.438   5.6646  445.648   7.1828 18.78992 9.147729 
1 1 1   -3   18    9 o  386.017   3.2498  1490.38   17.727  1535.75   36.551  1447.66   34.422  391.712   4.6655  380.323   4.5253 11.38971 6.499652 
1 1 1   -3   18   10 o  133.742   1.4370  178.230   2.6993  169.270   4.9859  188.808   5.8859  130.092   1.9163  137.392   2.1420 -7.299850 2.874091 
1 1 1   -3   18   11 o  267.403   2.4657  714.021   9.3057  762.172   19.572  670.374   17.741  275.977   3.5459  258.830   3.4271 17.14658 4.931377 
1 1 1   -3   18   12 o  385.450   3.2701  1486.71   17.814  1429.77   34.667  1546.90   36.643  377.868   4.5873  393.032   4.6615 -15.16452 6.540100 
1 1 1   -3   18   13 o  227.861   2.1401  519.595   6.8948  535.176   13.873  504.201   13.707  231.259   2.9995  224.464   3.0533 6.794937 4.280154 
1 1 1   -3   18   14 o  305.639   2.6899  935.413   11.625  930.523   22.966  940.424   23.541  304.835   3.7670  306.444   3.8410 -1.609100 5.379890 
1 1 1   -3   18   15 o   63.456   0.9471   40.179   0.8472   42.381   1.8002   38.222   1.6005   65.094   1.3828   61.818   1.2945 3.275955 1.894164 
1 1 1   -3   18   16 o  204.922   2.1458  420.383   6.2173  422.412   12.607  418.409   12.266  205.407   3.0689  204.437   3.0001 0.9702759 4.291682 
1 1 1   -3   18   17 o  112.699   1.3538  126.980   2.1536  129.694   4.4943  124.483   4.1349  113.853   1.9738  111.546   1.8535 2.306763 2.707583 
1 1 1   -3   18   18 o   50.334   1.1169   25.194   0.7861   23.676   1.4223   27.070   1.7572   48.650   1.4618   52.018   1.6890 -3.368050 2.233747 
1 1 1   -3   18   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   18   20 o   22.439   2.3039   5.4634   0.6439   2.2948   1.2196   9.0071   1.3640   14.879   4.0080   29.999   2.2733 -15.12037 4.607869 
1 1 1   -3   18   21 o   70.086   1.7423   0.0000   0.0000  ?   ?    49.149   2.4422  ?   ?    70.086   1.7423      ?      ? 
1 1 1   -3   18   22 o  165.907   2.5590  275.629   8.4910  275.629   8.4910  ?   ?   165.907   2.5590  ?   ?       ?      ? 
1 1 1   -3   18   23 f  170.730   2.5847  291.996   8.8258  291.996   8.8258  ?   ?   170.730   2.5847  ?   ?       ?      ? 
1 1 1   -3   18   24 o   54.383   1.5674   29.685   1.1932   30.413   2.2241   28.843   2.5743   55.111   2.0179   53.655   2.3990 1.455940 3.134773 
1 1 1   -3   18   25 o   56.834   1.3078   32.383   1.0469   36.683   2.1473   28.293   2.0429   60.522   1.7740   53.145   1.9220 7.376366 2.615544 
1 1 1   -3   18   26 o   76.102   1.2242   58.046   1.3153   62.844   2.6665   53.376   2.5958   79.211   1.6832   72.993   1.7781 6.217064 2.448429 
1 1 1   -3   18   27 o   18.490   2.2270   3.4535   0.5638   2.7556   1.0168   4.3223   1.2657   16.259   3.2419   20.721   3.0541 -4.462254 4.453923 
1 1 1   -3   18   28 o   90.749   1.3618   82.403   1.7380   79.199   3.2410   86.108   3.7478   88.866   1.8235   92.631   2.0230 -3.764473 2.723540 
1 1 1   -3   18   29 o   85.691   1.3893   73.419   1.6648   91.727   3.6004   57.674   3.0966   95.600   1.8830   75.781   2.0431 19.81929 2.778504 
1 1 1   -3   18   30 o   87.797   1.5235   77.493   1.8916   77.353   3.7816   77.632   3.7847   87.717   2.1556   87.876   2.1534 -0.1588287 3.046932 
1 1 1   -3   18   31 o   88.613   1.4015   78.885   1.7549   83.383   3.6157   74.643   3.4099   91.065   1.9853   86.162   1.9788 4.903038 2.803008 
1 1 1   -3   18   32 o   56.629   1.4779   32.571   1.1678   36.007   2.2303   28.794   2.4515   59.833   1.8638   53.426   2.2943 6.406826 2.955884 
1 1 1   -3   18   33 f   69.362   1.4115   49.002   1.3547   53.311   2.5037   43.920   2.9522   72.792   1.7197   65.932   2.2388 6.860786 2.823088 
1 1 1   -3   18   34 o   26.515   2.2832   7.0429   0.8373   5.4006   1.4469   9.2989   1.9876   22.950   3.1522   30.079   3.3040 -7.128334 4.566488 
1 1 1   -3   18   35 o   10.418   3.0774   0.1144   0.7281  -0.6789   1.1858   1.3763   1.8862   7.6785   3.4960   13.157   5.0656 -5.478531 6.154874 
1 1 1   -3   18   36 o   16.756   2.9885   2.9039   0.7021   4.8077   1.7756   1.6589   1.1612   20.905   4.3869   12.608   4.0594 8.296233 5.976942 
1 1 1   -3   18   37 o   27.777   2.3317   8.0260   0.9105   6.7891   1.7050   9.4433   1.9538   25.473   3.3466   30.081   3.2475 -4.608313 4.663301 
1 1 1   -3   18   38 o   40.234   1.9398   16.756   1.1005   14.856   2.1197   18.807   2.2886   37.835   2.8012   42.632   2.6841 -4.797985 3.879646 
1 1 1   -3   18   39 o   37.729   1.8264   14.793   0.9700   16.469   1.9476   13.130   1.9323   39.937   2.4384   35.522   2.7198 4.414471 3.652873 
1 1 1   -3   18   40 o   25.599   2.5428   7.0577   0.9142   5.8859   1.7111   8.4019   1.9630   23.285   3.6742   27.913   3.5163 -4.627745 5.085665 
1 1 1   -3   18   41 o   17.822   3.4847   3.8312   0.8923   3.9936   1.4807   3.5850   2.2456   18.654   4.0810   16.990   5.6495 1.664047 6.969336 
1 1 1   -3   18   42 o   27.883   2.4459   8.5996   0.9413   9.4925   1.7572   7.5694   2.0275   29.790   2.9492   25.975   3.9028 3.815569 4.891845 
1 1 1   -3   19    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   19    5 f  720.934   8.2922  5208.51  119.562  5208.51  119.562  ?   ?   720.934   8.2922  ?   ?       ?      ? 
1 1 1   -3   19    6 o  545.170   5.4725  2991.49   40.974  3077.93   72.653  2879.69   93.972  554.396   6.5524  535.945   8.7670 18.45129 10.94506 
1 1 1   -3   19    7 f  326.749   3.1990  1067.41   13.271  1064.53   20.942  1072.39   36.228  326.210   3.2099  327.288   5.5346 -1.078491 6.398034 
1 1 1   -3   19    8 o  152.864   1.6344  236.651   3.3075  248.307   5.5665  219.586   8.1500  157.567   1.7664  148.161   2.7504 9.406418 3.268759 
1 1 1   -3   19    9 o  481.052   4.8746  2337.41   32.014  2441.94   56.433  2200.35   73.986  493.756   5.7146  468.348   7.8986 25.40842 9.749103 
1 1 1   -3   19   10 f  278.684   2.4533  777.199   9.6683  786.843   19.351  767.569   19.323  280.413   3.4504  276.955   3.4884 3.457703 4.906556 
1 1 1   -3   19   11 o  139.102   1.4254  193.219   2.7999  180.701   5.3760  206.825   5.8429  134.408   1.9999  143.795   2.0317 -9.387344 2.850835 
1 1 1   -3   19   12 o  331.287   2.8794  1098.86   13.490  1109.97   27.058  1087.82   26.901  332.957   4.0633  329.618   4.0807 3.339600 5.758704 
1 1 1   -3   19   13 o  222.410   1.9905  493.581   6.2359  467.494   11.701  523.346   13.351  216.143   2.7068  228.677   2.9192 -12.53456 3.981011 
1 1 1   -3   19   14 o  246.659   2.2915  608.243   7.9813  581.354   15.314  637.510   16.669  240.980   3.1774  252.339   3.3028 -11.35927 4.583092 
1 1 1   -3   19   15 o  118.743   1.3101  140.882   2.1961  146.132   4.5926  136.071   4.2086  120.859   1.9000  116.627   1.8043 4.232132 2.620220 
1 1 1   -3   19   16 o  222.282   2.1736  494.773   6.8230  496.690   13.253  492.739   14.064  222.734   2.9750  221.829   3.1699 0.9052124 4.347285 
1 1 1   -3   19   17 o   70.656   1.0952   49.308   1.0785   43.549   1.9108   56.771   2.4760   65.981   1.4480   75.331   1.6434 -9.350044 2.190315 
1 1 1   -3   19   18 o  135.557   2.9710  183.997   8.0548  183.997   8.0548  ?   ?   135.557   2.9710  ?   ?       ?      ? 
1 1 1   -3   19   19 o  242.679   4.7970  590.914   23.283  590.914   23.283  ?   ?   242.679   4.7970  ?   ?       ?      ? 
1 1 1   -3   19   20 o  180.517   2.8284   0.0000   0.0000  ?   ?   326.329   10.211  ?   ?   180.517   2.8284      ?      ? 
1 1 1   -3   19   21 o  125.205   2.3199  156.927   5.8091  156.927   5.8091  ?   ?   125.205   2.3199  ?   ?       ?      ? 
1 1 1   -3   19   22 o  195.794   2.9050  384.107   11.376  384.107   11.376  ?   ?   195.794   2.9050  ?   ?       ?      ? 
1 1 1   -3   19   23 o  137.780   1.6193  189.132   3.1405  212.048   6.7860  169.390   5.8460  145.505   2.3319  130.056   2.2475 15.44943 3.238672 
1 1 1   -3   19   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   19   25 o  144.423   1.5986  209.162   3.2633  211.688   6.4358  206.564   6.6202  145.315   2.2144  143.531   2.3062 1.784515 3.197218 
1 1 1   -3   19   26 o  112.160   2.0474  126.139   4.5926  126.139   4.5926  ?   ?   112.160   2.0474  ?   ?       ?      ? 
1 1 1   -3   19   27 o   59.976   1.2226   36.001   1.0280   43.693   2.1811   29.144   1.9446   66.033   1.6515   53.919   1.8032 12.11366 2.445258 
1 1 1   -3   19   28 o   46.899   1.4018   22.046   0.9217   26.736   1.9538   17.858   1.7449   51.622   1.8924   42.176   2.0686 9.446293 2.803617 
1 1 1   -3   19   29 o   20.997   2.3041   4.4543   0.6582   3.3577   1.1735   5.8552   1.4991   17.925   3.3967   24.069   3.1142 -6.144398 4.608260 
1 1 1   -3   19   30 o   13.369   3.0458   1.1484   0.7710  -0.7496   1.3701   3.5912   1.7633   8.3792   3.7979   18.359   4.7627 -9.979423 6.091597 
1 1 1   -3   19   31 o   70.858   1.3727   50.332   1.3653   48.381   2.5221   52.636   2.9768   69.389   1.8174   72.327   2.0578 -2.937935 2.745451 
1 1 1   -3   19   32 o   81.398   1.3757   66.209   1.5724   58.823   2.8785   75.101   3.4652   76.451   1.8826   86.346   2.0066 -9.895615 2.751438 
1 1 1   -3   19   33 o   34.731   2.1860   12.726   0.9934   19.360   2.1105   6.8260   1.8770   43.715   2.4139   25.746   3.6452 17.96911 4.371973 
1 1 1   -3   19   34 o   45.515   1.6228   20.975   1.0358   20.453   1.9139   21.590   2.2579   44.945   2.1291   46.085   2.4497 -1.139885 3.245645 
1 1 1   -3   19   35 o   18.280   2.7566   3.5231   0.7738   0.8970   1.4254   6.6417   1.6927   11.221   4.3862   25.339   3.3401 -14.11818 5.513186 
1 1 1   -3   19   36 o   22.114   2.5952   5.3613   0.7384   6.1286   1.2902   4.3346   1.7265   24.453   2.6382   19.775   4.4700 4.678715 5.190416 
1 1 1   -3   19   37 o   13.966   3.5321   1.9574   0.8682   1.6957   1.5237   2.3040   2.0183   13.031   4.6350   14.900   5.3310 -1.868882 7.064162 
1 1 1   -3   19   38 o   14.576   3.6811   2.1798   0.9560   2.5313   1.5974   1.6558   2.3808   15.047   4.7529   14.105   5.6226 0.9414730 7.362274 
1 1 1   -3   19   39 o   67.799   1.6122   47.307   1.5445   49.849   3.1887   44.919   2.9952   69.553   2.2923   66.045   2.2675 3.508301 3.224347 
1 1 1   -3   19   40 o   24.461   3.1381   7.1099   1.0055   8.6753   1.8248   5.1886   2.2395   28.473   3.2044   20.449   5.3965 8.024097 6.276187 
1 1 1   -3   19   41 o   22.805   3.6660   6.3904   1.1546   6.2730   2.2364   6.5157   2.3869   22.685   5.0595   22.926   5.3065 -0.2407856 7.331986 
1 1 1   -3   19   42 o   19.073   3.4166   4.4497   0.9283   3.3853   1.7234   5.6924   2.0122   16.538   4.8802   21.609   4.7829 -5.071276 6.833196 
1 1 1   -3   20    1 o  137.334   1.7127  194.728   2.8995  210.066   4.5865  168.367   7.8827  144.931   1.5823  129.738   3.0380 15.19328 3.425324 
1 1 1   -3   20    2 o   99.610   1.1290   98.599   1.5811   85.555   2.9276  113.916   3.4376   92.492   1.5826  106.727   1.6104 -14.23463 2.257929 
1 1 1   -3   20    3 o  134.863   1.3847  182.043   2.6318  178.916   5.4958  184.916   5.0504  133.750   2.0545  135.976   1.8571 -2.225739 2.769423 
1 1 1   -3   20    4 o  429.594   4.3074  1847.45   25.383  1845.13   44.427  1850.55   59.216  429.354   5.1737  429.833   6.8882 -0.4787903 8.614827 
1 1 1   -3   20    5 o  415.396   3.8951  1743.57   21.260  1802.56   35.251  1653.93   53.566  424.431   4.1528  406.361   6.5910 18.06973 7.790154 
1 1 1   -3   20    6 o  324.255   3.1669  1033.78   12.662  991.764   19.243  1114.60   37.021  314.863   3.0558  333.647   5.5479 -18.78433 6.333768 
1 1 1   -3   20    7 o  130.389   1.5077  167.162   2.5103  159.194   3.9291  181.260   6.9519  126.165   1.5571  134.612   2.5822 -8.447098 3.015365 
1 1 1   -3   20    8 o  209.009   2.2721  439.803   5.9121  446.579   9.2191  427.690   16.481  211.298   2.1815  206.721   3.9864 4.577301 4.544246 
1 1 1   -3   20    9 o  236.616   2.5491  558.699   7.5293  554.741   11.683  565.874   21.178  235.488   2.4806  237.745   4.4540 -2.257217 5.098173 
1 1 1   -3   20   10 o  237.549   2.1883  564.602   7.3501  568.243   14.887  561.051   14.518  238.304   3.1235  236.794   3.0656 1.510040 4.376549 
1 1 1   -3   20   11 o  250.702   2.1993  628.960   7.7971  629.674   15.710  628.257   15.480  250.842   3.1315  250.562   3.0890 0.2797699 4.398670 
1 1 1   -3   20   12 o  107.432   1.2041  115.463   1.8285  120.625   3.6864  110.383   3.6280  109.815   1.6785  105.049   1.7268 4.766296 2.408138 
1 1 1   -3   20   13 o  145.689   1.5054  212.493   3.0970  228.532   6.2577  196.777   6.1317  151.138   2.0702  140.241   2.1861 10.89680 3.010784 
1 1 1   -3   20   14 o  136.707   1.4929  186.730   2.8738  182.357   5.4159  191.674   6.1225  135.008   2.0058  138.407   2.2118 -3.399048 2.985818 
1 1 1   -3   20   15 o  248.951   2.3840  620.420   8.3880  608.249   16.358  633.228   17.215  246.452   3.3188  251.450   3.4232 -4.998016 4.767905 
1 1 1   -3   20   16 o  158.477   1.7680  251.253   3.9592  267.464   8.1070  235.779   7.7384  163.472   2.4796  153.482   2.5209 9.990067 3.536063 
1 1 1   -3   20   17 o   31.288   1.3490   9.9131   0.5783   13.483   1.2196   6.6939   1.0998   36.712   1.6610   25.864   2.1261 10.84784 2.698022 
1 1 1   -3   20   18 o  124.329   1.6886  153.542   2.9319  142.464   5.2685  167.442   6.6109  119.317   2.2078  129.340   2.5556 -10.02274 3.377203 
1 1 1   -3   20   19 o  159.678   2.5559   0.0000   0.0000  ?   ?   255.246   8.1623  ?   ?   159.678   2.5559      ?      ? 
1 1 1   -3   20   20 o   31.338   1.6514   9.8924   0.6859   5.3453   1.2257   15.670   1.5575   23.105   2.6526   39.571   1.9680 -16.46670 3.302886 
1 1 1   -3   20   21 o   93.370   1.3541   87.487   1.7802   97.484   3.5758   77.577   3.5451   98.700   1.8115   88.040   2.0133 10.65940 2.708296 
1 1 1   -3   20   22 o  124.360   2.0404  154.822   5.0749  154.822   5.0749  ?   ?   124.360   2.0404  ?   ?       ?      ? 
1 1 1   -3   20   23 o  113.476   2.0155  128.935   4.5742  128.935   4.5742  ?   ?   113.476   2.0155  ?   ?       ?      ? 
1 1 1   -3   20   24 o   65.227   1.1657   42.601   1.0752   41.960   2.1504   43.241   2.1504   64.736   1.6609   65.718   1.6361 -0.9819717 2.331371 
1 1 1   -3   20   25 o  102.360   2.1383   0.0000   0.0000  ?   ?   105.038   4.3776  ?   ?   102.360   2.1383      ?      ? 
1 1 1   -3   20   26 o   83.728   1.2731   69.555   1.4860   63.179   2.6450   77.731   3.3915   79.407   1.6655   88.050   1.9259 -8.642471 2.546138 
1 1 1   -3   20   27 o   73.807   1.3126   54.787   1.3630   57.818   2.6327   51.533   2.8262   75.943   1.7333   71.671   1.9717 4.272789 2.625256 
1 1 1   -3   20   28 f   34.983   1.6698   12.728   0.7652   14.481   1.3179   10.300   1.8248   37.999   1.7341   31.967   2.8541 6.031389 3.339639 
1 1 1   -3   20   29 o   79.863   1.3636   64.147   1.5359   70.293   3.0966   58.098   3.0474   83.678   1.8503   76.048   2.0036 7.630089 2.727288 
1 1 1   -3   20   30 o   30.473   1.7964   9.4180   0.7658   10.104   1.4531   8.6538   1.6189   31.676   2.2936   29.270   2.7656 2.406769 3.592892 
1 1 1   -3   20   31 o   74.698   1.2637   55.879   1.3261   53.241   2.4545   58.979   2.8846   72.807   1.6856   76.588   1.8832 -3.781784 2.527409 
1 1 1   -3   20   32 o   86.269   1.3882   74.980   1.6934   75.759   3.3669   74.192   3.4068   86.726   1.9411   85.811   1.9851 0.9155655 2.776414 
1 1 1   -3   20   33 o   67.385   1.3539   45.748   1.2888   42.768   2.4945   48.934   2.6665   65.117   1.9154   69.653   1.9141 -4.536079 2.707846 
1 1 1   -3   20   34 o   41.068   1.7064   17.103   0.9888   16.027   1.8801   18.297   2.0859   39.721   2.3666   42.415   2.4589 -2.693989 3.412731 
1 1 1   -3   20   35 o   36.767   1.5884   13.694   0.8234   15.022   1.7510   12.515   1.5544   38.436   2.2779   35.099   2.2144 3.337208 3.176807 
1 1 1   -3   20   36 o   15.972   3.6775   2.6214   1.0409   4.1165   1.9784   0.9615   2.1965   19.027   5.0955   12.916   5.3041 6.111035 7.355093 
1 1 1   -3   20   37 o   39.700   1.8794   15.667   0.9930   13.363   1.5944   19.470   2.6327   36.164   2.2044   43.235   3.0446 -7.071743 3.758849 
1 1 1   -3   20   38 f   49.719   1.7496   25.416   1.2208   24.935   2.2671   25.977   2.6450   49.309   2.2989   50.130   2.6381 -0.8214455 3.499244 
1 1 1   -3   20   39 o   29.167   2.2178   9.2560   0.8670   10.946   1.5852   7.2161   1.9139   32.511   2.4378   25.823   3.7057 6.687901 4.435652 
1 1 1   -3   20   40 o   13.632   3.8049   1.7561   1.1058   0.8940   2.1934   2.6327   2.2303   12.210   5.1756   15.054   5.5787 -2.843699 7.609807 
1 1 1   -3   20   41 o   14.786   3.7497   2.6079   0.9976   2.6788   1.9200   2.5313   2.0767   14.908   5.2127   14.664   5.3914 0.2441988 7.499350 
1 1 1   -3   20   42 o   15.502   4.5977   2.6625   1.6309   1.1028   2.7494   4.9367   4.0090   12.982   5.6540   18.021   7.2516 -5.039069 9.195327 
1 1 1   -3   21    1 o  468.233   4.5636  2199.84   26.622  2209.80   41.395  2181.89   74.594  469.915   4.4045  466.551   7.9942 3.363525 9.127291 
1 1 1   -3   21    2 o  287.858   2.5016  828.642   10.178  849.186   20.871  809.087   19.867  291.337   3.5820  284.378   3.4930 6.958252 5.003144 
1 1 1   -3   21    3 o  144.523   1.4444  208.901   2.9511  217.368   5.9627  200.605   5.8429  147.422   2.0223  141.623   2.0629 5.799271 2.888807 
1 1 1   -3   21    4 o  196.813   2.0762  381.703   5.1639  366.634   8.0210  408.938   14.497  191.459   2.0947  202.167   3.5853 -10.70786 4.152407 
1 1 1   -3   21    5 o   8.1198   1.9094   0.4825   0.2917   0.9492   0.4547  -0.3533   0.8141   9.5533   2.3845   6.6864   2.9829 2.866950 3.818839 
1 1 1   -3   21    6 o  132.361   1.4866  178.938   2.6735  202.239   4.8384  150.162   5.9750  142.200   1.7013  122.522   2.4383 19.67803 2.973186 
1 1 1   -3   21    7 o  196.821   2.1661  385.428   5.2009  380.682   7.9042  394.558   15.206  195.089   2.0258  198.554   3.8293 -3.465668 4.332123 
1 1 1   -3   21    8 o  158.960   1.8888  250.186   3.7281  243.987   5.7262  261.753   10.684  156.185   1.8331  161.735   3.3031 -5.549622 3.777652 
1 1 1   -3   21    9 o  122.637   1.5770  151.738   2.4344  155.182   3.8431  145.785   6.6417  124.562   1.5426  120.711   2.7511 3.851135 3.154047 
1 1 1   -3   21   10 o  185.544   2.0343  345.544   4.9139  349.065   7.9933  339.926   12.755  186.800   2.1395  184.287   3.4606 2.513443 4.068603 
1 1 1   -3   21   11 f  124.410   1.7655  154.822   4.3930  154.822   4.3930  ?   ?   124.410   1.7655  ?   ?       ?      ? 
1 1 1   -3   21   12 o  253.445   2.3261  643.085   8.3373  641.836   16.629  644.342   16.721  253.199   3.2837  253.691   3.2955 -0.4929352 4.652238 
1 1 1   -3   21   13 o   69.444   1.0205   48.232   1.0021   48.734   2.0275   47.742   1.9814   69.801   1.4523   69.087   1.4340 0.7140503 2.041006 
1 1 1   -3   21   14 o  177.586   1.7622  315.128   4.4177  330.378   9.2529  301.194   8.4541  181.688   2.5464  173.484   2.4366 8.204224 3.524318 
1 1 1   -3   21   15 o   51.310   1.0763   26.152   0.7756   22.140   1.4316   30.895   1.6927   47.045   1.5215   55.574   1.5229 -8.528912 2.152676 
1 1 1   -3   21   16 o   72.034   1.1745   51.935   1.1956   50.670   2.4238   53.167   2.3593   71.167   1.7029   72.901   1.6181 -1.734375 2.349096 
1 1 1   -3   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   21   18 o   81.175   1.6651   65.922   2.7034   65.922   2.7034  ?   ?    81.175   1.6651  ?   ?       ?      ? 
1 1 1   -3   21   19 f  221.834   3.1844   0.0000   0.0000  ?   ?   493.016   14.128  ?   ?   221.834   3.1844      ?      ? 
1 1 1   -3   21   20 o  100.236   1.9262   0.0000   0.0000  ?   ?   100.547   3.8615  ?   ?   100.236   1.9262      ?      ? 
1 1 1   -3   21   21 o   89.815   2.0556   80.747   3.6925   80.747   3.6925  ?   ?    89.815   2.0556  ?   ?       ?      ? 
1 1 1   -3   21   22 o   83.985   1.3554   70.910   1.5997   79.921   3.1949   61.873   3.2041   89.357   1.7877   78.612   2.0379 10.74503 2.710887 
1 1 1   -3   21   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   21   24 o   8.9592   2.5999   0.2447   0.5279   0.4608   0.9615  -0.0184   1.1704   9.0913   3.5891   8.8272   3.7626 0.2640686 5.199858 
1 1 1   -3   21   25 f  138.066   2.2028  191.201   6.0826  191.201   6.0826  ?   ?   138.066   2.2028  ?   ?       ?      ? 
1 1 1   -3   21   26 o  137.387   1.6029  189.487   3.1033  189.850   5.9228  189.088   6.5188  137.551   2.1530  137.223   2.3752 0.3271179 3.205779 
1 1 1   -3   21   27 o   85.365   1.3406   73.241   1.6104   75.694   3.0843   70.561   3.3700   86.880   1.7750   83.849   2.0095 3.030792 2.681224 
1 1 1   -3   21   28 o   15.224   3.0055   2.4226   0.6834   2.9891   1.3517   1.8432   1.3824   16.810   4.0602   13.638   4.4326 3.172128 6.011080 
1 1 1   -3   21   29 o   92.706   1.3466   86.581   1.7575   93.837   3.4591   79.086   3.5727   96.691   1.7887   88.722   2.0134 7.968643 2.693234 
1 1 1   -3   21   30 o   39.011   1.6405   15.133   0.8879   13.600   1.5544   17.176   2.0705   36.762   2.1142   41.260   2.5091 -4.498405 3.281057 
1 1 1   -3   21   31 f   41.474   1.8212   17.519   1.0544   19.053   1.9999   15.809   2.2303   43.454   2.3011   39.494   2.8236 3.960796 3.642498 
1 1 1   -3   21   32 o   50.912   1.4427   25.991   1.0291   24.235   1.8739   28.130   2.2825   49.043   1.9105   52.782   2.1622 -3.738628 2.885327 
1 1 1   -3   21   33 o   24.148   2.7558   6.1629   0.8851   3.6833   1.6097   9.1914   1.9661   18.388   4.4243   29.909   3.2868 -11.52104 5.511574 
1 1 1   -3   21   34 o   27.032   2.3945   7.5148   0.8215   7.4158   1.2964   7.6861   2.2426   27.007   2.4001   27.057   4.1441 -0.5041313E-01 4.788915 
1 1 1   -3   21   35 o   37.079   1.9437   14.085   0.9537   14.027   1.5790   14.174   2.4084   37.169   2.1241   36.989   3.2557 0.1798706 3.887305 
1 1 1   -3   21   36 o   15.841   3.4522   2.7699   0.8721   3.4929   1.7111   2.0183   1.7787   17.584   4.7524   14.098   5.0085 3.485556 6.904326 
1 1 1   -3   21   37 o   13.288   3.3027   1.6616   0.8307   2.6235   1.4961   0.4608   1.8678   15.274   4.5562   11.302   4.7826 3.971759 6.605460 
1 1 1   -3   21   38 o   14.697   2.9958   1.7241   0.9076  -1.7326   1.9446   4.7493   1.7019   8.8864   4.1846   20.508   4.2882 -11.62209 5.991646 
1 1 1   -3   21   39 o   27.803   2.4390   8.4929   0.9143   9.9994   1.6865   6.7092   1.9968   30.920   2.7272   24.686   4.0443 6.233812 4.877952 
1 1 1   -3   21   40 o   21.448   3.2554   5.3897   0.9361   5.5972   1.5913   5.0934   2.2733   22.719   3.5022   20.178   5.4886 2.541040 6.510761 
1 1 1   -3   21   41 o   14.607   3.3175   2.4485   0.8461   3.7478   1.6650   1.1059   1.7203   17.574   4.6603   11.640   4.7228 5.933574 6.634992 
1 1 1   -3   22    1 o  228.397   2.3596  531.563   6.8888  560.808   11.164  484.436   17.990  236.783   2.3574  220.011   4.0883 16.77139 4.719291 
1 1 1   -3   22    2 o  210.793   1.9597  443.949   5.8270  431.474   11.102  457.728   12.263  207.683   2.6729  213.903   2.8666 -6.219406 3.919379 
1 1 1   -3   22    3 f  485.540   5.5659  2363.39   38.151  2408.07   79.451  2322.12   73.393  489.906   8.1088  481.175   7.6264 8.730591 11.13173 
1 1 1   -3   22    4 o   40.070   0.9977   14.711   0.5211   10.030   0.7987   23.498   1.4991   31.669   1.2610   48.471   1.5464 -16.80241 1.995402 
1 1 1   -3   22    5 o  362.261   3.4864  1310.89   16.242  1301.26   25.925  1327.04   43.487  360.600   3.5946  363.922   5.9748 -3.321625 6.972784 
1 1 1   -3   22    6 o  228.306   2.3863  517.343   6.9720  505.248   11.016  538.193   18.991  224.737   2.4509  231.875   4.0951 -7.137329 4.772518 
1 1 1   -3   22    7 o  372.557   3.7337  1398.98   17.558  1422.08   27.734  1359.14   47.849  376.942   3.6788  368.172   6.4982 8.770294 7.467319 
1 1 1   -3   22    8 o  151.168   1.7738  228.229   3.3514  227.251   5.2101  229.991   9.3942  150.733   1.7283  151.604   3.0983 -0.8709717 3.547694 
1 1 1   -3   22    9 o   91.969   1.2559   87.016   1.5693  106.985   2.9829   64.847   3.3116  103.425   1.4421   80.514   2.0565 22.91126 2.511760 
1 1 1   -3   22   10 o   19.078   1.9900   4.2578   0.4300   5.7692   0.7281   2.0767   1.0506   24.017   1.5158   14.139   3.6801 9.877127 3.980045 
1 1 1   -3   22   11 o   51.575   0.9857   26.780   0.7110   29.070   1.3548   24.250   1.4961   53.912   1.2564   49.239   1.5192 4.673790 1.971448 
1 1 1   -3   22   12 o   69.506   0.9520   48.198   0.9335   44.863   1.7725   51.908   1.9722   66.973   1.3233   72.039   1.3689 -5.065689 1.903927 
1 1 1   -3   22   13 o  109.856   1.2675  120.768   1.9682  123.285   3.9014  118.204   3.9721  111.012   1.7572  108.699   1.8271 2.313408 2.534976 
1 1 1   -3   22   14 o  162.027   1.6943  262.282   3.8652  254.616   7.2714  270.981   8.2514  159.510   2.2793  164.544   2.5074 -5.033813 3.388513 
1 1 1   -3   22   15 o  224.029   2.2211  502.130   7.0223  489.643   13.443  515.788   14.703  221.126   3.0397  226.932   3.2394 -5.805847 4.442237 
1 1 1   -3   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   22   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   22   18 o  118.517   1.4752  140.585   2.4721  142.369   4.9213  138.784   4.9674  119.274   2.0630  117.760   2.1091 1.513290 2.950345 
1 1 1   -3   22   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   22   20 o  101.120   2.2997   0.0000   0.0000  ?   ?   102.371   4.6510  ?   ?   101.120   2.2997      ?      ? 
1 1 1   -3   22   21 o  172.080   2.8537  296.758   9.8212  296.758   9.8212  ?   ?   172.080   2.8537  ?   ?       ?      ? 
1 1 1   -3   22   22 o   37.151   2.0450   13.298   1.0248   10.863   1.6681   17.179   2.6573   32.924   2.5333   41.377   3.2110 -8.453426 4.090008 
1 1 1   -3   22   23 o   40.106   1.3964   15.320   0.7194   13.114   1.1059   19.424   2.0582   36.194   1.5277   44.018   2.3379 -7.823559 2.792851 
1 1 1   -3   22   24 o   29.617   1.5983   9.0709   0.6407   11.379   1.2257   6.5434   1.3425   33.702   1.8185   25.532   2.6290 8.169977 3.196625 
1 1 1   -3   22   25 o   39.015   1.2984   15.097   0.6888   14.294   1.1674   16.254   1.6804   37.776   1.5451   40.255   2.0872 -2.478870 2.596875 
1 1 1   -3   22   26 o   14.191   3.0267   1.9765   0.6350   1.4592   1.0568   2.7556   1.5913   12.124   3.8695   16.257   4.6551 -4.133357 6.053303 
1 1 1   -3   22   27 o   60.591   1.2046   36.659   1.0274   34.001   1.9139   39.739   2.2180   58.235   1.6432   62.946   1.7618 -4.710690 2.409179 
1 1 1   -3   22   28 o   37.384   1.6919   14.758   0.8282   18.192   1.4899   10.460   1.8647   42.579   1.7496   32.189   2.8965 10.38937 3.383886 
1 1 1   -3   22   29 f   44.520   1.5152   19.747   0.9459   16.945   1.7203   23.169   2.1012   41.051   2.0954   47.989   2.1893 -6.938305 3.030444 
1 1 1   -3   22   30 o   39.837   1.5999   15.941   0.8988   14.426   1.7019   17.636   1.9046   37.839   2.2488   41.834   2.2764 -3.995037 3.199878 
1 1 1   -3   22   31 o   43.189   1.5413   18.616   0.9144   17.415   1.5759   20.275   2.1780   41.594   1.8944   44.784   2.4317 -3.190033 3.082580 
1 1 1   -3   22   32 o   34.345   1.8424   12.085   0.8739   12.955   1.5974   11.035   1.9292   35.791   2.2316   32.899   2.9320 2.891895 3.684711 
1 1 1   -3   22   33 o   74.092   1.5401   55.701   1.6098   58.230   3.1549   53.066   3.2870   75.854   2.0796   72.330   2.2723 3.524750 3.080250 
1 1 1   -3   22   34 o   34.838   2.0948   12.509   0.9809   12.715   1.6712   12.217   2.3747   35.354   2.3635   34.323   3.4593 1.030487 4.189587 
1 1 1   -3   22   35 o   36.709   2.1941   13.892   1.1347   12.964   2.1289   14.951   2.4299   35.439   3.0036   37.979   3.1991 -2.540241 4.388160 
1 1 1   -3   22   36 o   23.724   2.3417   6.0660   0.7399   7.0871   1.3947   4.9121   1.5759   26.227   2.6589   21.221   3.8554 5.006227 4.683347 
1 1 1   -3   22   37 o   15.292   3.2780   2.5804   0.7843   1.7818   1.4684   3.4959   1.6835   13.106   4.5610   17.478   4.7093 -4.372574 6.555920 
1 1 1   -3   22   38 o   30.114   2.2850   9.6103   0.9711   8.7521   1.9046   10.503   1.9814   28.696   3.3187   31.532   3.1419 -2.836636 4.570049 
1 1 1   -3   22   39 o   12.550   3.6310   1.1727   1.0273   0.6605   1.9722   1.7295   2.1443   11.573   4.9068   13.527   5.3536 -1.954198 7.262073 
1 1 1   -3   22   40 o   18.235   3.7568   4.0551   0.9948   3.6188   1.6742   4.6940   2.4515   17.390   4.7012   19.080   5.8610 -1.689533 7.513551 
1 1 1   -3   22   41 o   16.276   3.3613   3.2462   0.8266   3.5236   1.5329   2.9215   1.7940   17.141   4.4378   15.411   5.0496 1.730103 6.722573 
1 1 1   -3   23    1 o  277.851   2.9225  770.766   9.9419  766.264   15.185  779.304   28.794  276.755   2.7434  278.948   5.1612 -2.192657 5.844965 
1 1 1   -3   23    2 o  528.000   4.3461  2792.93   32.438  2736.06   63.443  2852.42   66.374  522.516   6.0709  533.483   6.2208 -10.96655 8.692179 
1 1 1   -3   23    3 o  129.351   1.6955  161.773   2.8483  144.808   4.4698  191.576   7.8520  120.324   1.8574  138.378   2.8372 -18.05411 3.391077 
1 1 1   -3   23    4 o  186.781   1.9386  338.990   4.5353  314.640   6.9243  385.216   13.145  177.360   1.9520  196.202   3.3499 -18.84140 3.877141 
1 1 1   -3   23    5 o  290.977   2.8434  859.442   10.940  906.642   18.423  790.440   26.932  301.014   3.0601  280.939   4.7932 20.07468 5.686786 
1 1 1   -3   23    6 o  164.553   1.8524  266.136   3.8010  254.662   5.8276  287.656   10.930  159.563   1.8261  169.543   3.2234 -9.980072 3.704740 
1 1 1   -3   23    7 o  382.750   3.7850  1479.34   18.519  1512.22   29.672  1424.75   49.269  388.657   3.8173  376.843   6.5370 11.81369 7.569980 
1 1 1   -3   23    8 o  233.911   2.5606  546.340   7.4336  542.899   11.480  552.662   21.089  232.940   2.4642  234.881   4.4893 -1.941055 5.121165 
1 1 1   -3   23    9 o  290.793   2.9205  859.825   11.070  904.491   18.303  791.460   28.014  300.608   3.0443  280.979   4.9850 19.62900 5.841066 
1 1 1   -3   23   10 o  184.508   2.0883  337.058   4.7129  328.888   7.1516  352.847   13.821  181.314   1.9722  187.702   3.6816 -6.388214 4.176563 
1 1 1   -3   23   11 o  104.327   1.5337  106.181   1.8982  101.038   2.7955  117.062   5.9136  100.506   1.3907  108.148   2.7340 -7.641464 3.067416 
1 1 1   -3   23   12 o  197.054   1.9373  388.225   5.3862  399.811   11.308  377.687   10.285  199.852   2.8291  194.256   2.6473 5.596115 3.874535 
1 1 1   -3   23   13 o   24.700   1.3762   6.1624   0.4744   7.0871   0.9277   5.1947   0.9708   26.616   1.7428   22.785   2.1303 3.831161 2.752348 
1 1 1   -3   23   14 o  177.949   1.8662  315.915   4.6816  343.514   9.9778  291.520   8.8197  185.242   2.6932  170.655   2.5841 14.58650 3.732388 
1 1 1   -3   23   15 o  105.648   2.0122  111.683   4.2516  111.683   4.2516  ?   ?   105.648   2.0122  ?   ?       ?      ? 
1 1 1   -3   23   16 o  257.868   3.4917  666.110   18.008  666.110   18.008  ?   ?   257.868   3.4917  ?   ?       ?      ? 
1 1 1   -3   23   17 o  153.895   1.7095  235.592   3.6855  218.981   6.7031  255.879   8.1869  147.916   2.2658  159.874   2.5604 -11.95773 3.419032 
1 1 1   -3   23   18 o  137.884   1.6709  189.316   3.2259  178.428   5.8706  202.598   7.1608  133.516   2.1985  142.252   2.5169 -8.736099 3.341891 
1 1 1   -3   23   19 o   84.453   1.3218   69.975   1.5451   59.695   2.6696   84.099   3.6680   77.239   1.7281   91.668   2.0007 -14.42895 2.643698 
1 1 1   -3   23   20 o   93.482   2.0736   0.0000   0.0000  ?   ?    87.481   3.8769  ?   ?    93.482   2.0736      ?      ? 
1 1 1   -3   23   21 o   31.663   1.6990   9.7259   0.7384   7.0349   1.2534   13.584   1.7971   26.501   2.3647   36.824   2.4401 -10.32308 3.397971 
1 1 1   -3   23   22 o   66.898   2.2616   44.845   3.0259   44.845   3.0259  ?   ?    66.898   2.2616  ?   ?       ?      ? 
1 1 1   -3   23   23 o   77.121   1.3412   58.598   1.4256   52.316   2.4515   67.329   3.4068   72.277   1.6959   81.965   2.0782 -9.687439 2.682356 
1 1 1   -3   23   24 o   34.867   1.5590   12.855   0.7001   15.520   1.2196   9.2651   1.6435   39.365   1.5491   30.368   2.7060 8.996756 3.117983 
1 1 1   -3   23   25 o   20.566   2.3513   4.4758   0.6291   5.2132   1.1244   3.5389   1.4285   22.781   2.4677   18.350   4.0031 4.431009 4.702609 
1 1 1   -3   23   26 o   21.152   2.2176   4.4576   0.6560   3.6925   1.1796   5.4159   1.4776   19.136   3.0823   23.168   3.1890 -4.032387 4.435117 
1 1 1   -3   23   27 o   54.266   1.3589   29.788   1.0188   31.543   1.8524   27.642   2.2641   56.083   1.6515   52.448   2.1584 3.635571 2.717727 
1 1 1   -3   23   28 o   28.988   1.8915   8.5197   0.7692   7.5418   1.5729   9.4556   1.5053   27.333   2.8773   30.644   2.4561 -3.311361 3.782967 
1 1 1   -3   23   29 o   66.553   1.2836   44.192   1.1858   41.862   2.1012   47.210   2.7218   64.583   1.6268   68.523   1.9860 -3.940346 2.567250 
1 1 1   -3   23   30 f   30.910   1.9738   9.4699   0.8195   8.5985   1.3486   10.820   2.0890   29.197   2.3095   32.623   3.2016 -3.425911 3.947683 
1 1 1   -3   23   31 o   41.917   1.6578   17.787   0.9801   18.490   1.9108   17.047   2.0122   42.790   2.2328   41.044   2.4512 1.745773 3.315688 
1 1 1   -3   23   32 o   52.286   1.5272   27.574   1.1258   26.047   2.1258   29.292   2.3931   50.770   2.0936   53.803   2.2239 -3.032780 3.054341 
1 1 1   -3   23   33 o   42.315   1.5297   18.166   0.9113   18.610   1.7449   17.679   1.9077   42.890   2.0342   41.740   2.2852 1.149506 3.059434 
1 1 1   -3   23   34 f   18.973   3.1412   3.9251   0.8211   4.7002   1.8432   3.3024   1.4807   20.618   4.5895   17.327   4.2900 3.290867 6.282330 
1 1 1   -3   23   35 o   51.107   1.5374   26.400   1.1039   30.695   2.4146   22.782   2.0337   54.898   2.1991   47.315   2.1491 7.583736 3.074862 
1 1 1   -3   23   36 o   53.147   1.6923   28.719   1.2609   25.421   2.2886   32.766   2.8078   49.832   2.2964   56.463   2.4864 -6.630527 3.384606 
1 1 1   -3   23   37 o   41.188   1.6174   17.398   0.9392   17.544   1.8033   17.240   1.9599   41.415   2.1771   40.960   2.3925 0.4554672 3.234757 
1 1 1   -3   23   38 o   30.139   2.5305   9.4959   1.0066   8.4418   1.6159   11.237   2.6696   28.378   2.8471   31.900   4.1843 -3.522018 5.061049 
1 1 1   -3   23   39 f   46.975   1.9609   23.782   1.2500   27.620   2.3071   19.243   2.7279   51.636   2.2340   42.314   3.2234 9.322315 3.921868 
1 1 1   -3   23   40 o   21.665   3.2738   5.7074   0.9791   4.2885   2.1688   6.8751   1.7848   18.310   5.4907   25.020   3.5669 -6.709904 6.547524 
1 1 1   -3   23   41 o   36.078   2.0314   13.960   1.0304   14.552   1.9784   13.317   2.1504   37.038   2.6707   35.117   3.0617 1.921169 4.062871 
1 1 1   -3   24    1 o   98.598   1.4939   91.726   1.6166   84.016   2.2487  111.443   5.7508   91.656   1.2267  105.540   2.7244 -13.88464 2.987881 
1 1 1   -3   24    2 o  162.906   2.0619  263.842   3.9477  260.677   5.8399  270.443   12.184  161.437   1.8087  164.375   3.7060 -2.937790 4.123838 
1 1 1   -3   24    3 o  382.190   3.6352  1473.26   17.963  1504.63   29.113  1422.71   46.903  387.704   3.7546  376.677   6.2259 11.02676 7.270424 
1 1 1   -3   24    4 o  270.985   2.6414  730.261   9.2574  715.434   14.804  755.008   24.708  267.401   2.7681  274.569   4.4994 -7.168762 5.282738 
1 1 1   -3   24    5 o  158.365   1.7669  253.785   3.6601  263.940   6.0488  238.224   9.2682  162.440   1.8618  154.290   3.0035 8.149933 3.533767 
1 1 1   -3   24    6 o  323.883   3.1704  1045.85   12.908  1033.01   20.122  1068.84   36.004  321.267   3.1316  326.500   5.5136 -5.232941 6.340879 
1 1 1   -3   24    7 o  108.682   1.4323  118.293   1.9320  118.607   2.9921  117.722   5.4528  108.897   1.3738  108.466   2.5136 0.4302673 2.864531 
1 1 1   -3   24    8 o  168.186   1.8800  281.063   3.9727  275.921   6.1778  290.328   11.130  166.078   1.8599  170.293   3.2678 -4.215378 3.760062 
1 1 1   -3   24    9 o  145.806   1.8718  219.290   3.4816  239.751   5.7139  187.376   8.9119  154.809   1.8455  136.804   3.2572 18.00552 3.743653 
1 1 1   -3   24   10 o  175.736   2.1742  315.567   4.9103  335.917   8.0302  283.539   12.638  183.228   2.1913  168.245   3.7559 14.98312 4.348405 
1 1 1   -3   24   11 o  169.663   2.1495  294.680   4.7282  317.021   7.8397  260.730   11.913  177.995   2.2022  161.330   3.6922 16.66534 4.299075 
1 1 1   -3   24   12 o  166.266   2.1630  275.905   4.4979  273.654   6.9888  279.970   12.620  165.374   2.1130  167.158   3.7748 -1.784637 4.325963 
1 1 1   -3   24   13 o  157.860   1.7463  247.093   3.8649  285.708   8.6047  215.605   7.0164  168.948   2.5465  146.773   2.3902 22.17502 3.492582 
1 1 1   -3   24   14 o  157.979   2.3580  237.583   4.6037  210.079   6.8721  293.403   13.947  144.880   2.3716  171.079   4.0762 -26.19841 4.715901 
1 1 1   -3   24   15 o   62.009   1.7424   37.157   1.4349   32.284   2.3009   45.232   3.8123   56.802   2.0254   67.217   2.8359 -10.41447 3.484867 
1 1 1   -3   24   16 o  125.429   1.5100  157.374   2.6679  156.162   5.0627  158.724   5.6402  124.923   2.0263  125.934   2.2393 -1.011269 3.020028 
1 1 1   -3   24   17 o   31.708   1.5278   9.7698   0.6644   7.9933   1.1182   12.371   1.6374   28.262   1.9783   35.155   2.3288 -6.892437 3.055639 
1 1 1   -3   24   18 o   55.449   1.2427   31.010   0.9600   33.678   1.8063   27.983   2.0490   58.019   1.5567   52.879   1.9375 5.139977 2.485354 
1 1 1   -3   24   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   24   20 o   82.037   2.0146   0.0000   0.0000  ?   ?    67.378   3.3055  ?   ?    82.037   2.0146      ?      ? 
1 1 1   -3   24   21 o   37.358   2.2170   13.446   1.0257   12.180   1.5421   15.959   3.0628   34.870   2.2112   39.845   3.8434 -4.974621 4.434075 
1 1 1   -3   24   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   24   23 o   55.137   1.1223   30.093   0.8653   26.176   1.5514   35.033   1.9569   51.130   1.5171   59.143   1.6543 -8.013412 2.244622 
1 1 1   -3   24   24 o   76.694   1.2837   58.802   1.3879   66.205   2.9276   52.129   2.6388   81.273   1.8011   72.115   1.8296 9.158127 2.567382 
1 1 1   -3   24   25 o   25.480   2.3437   7.2498   0.7031   9.2037   1.2012   4.4913   1.6957   30.289   1.9828   20.671   4.2475 9.617460 4.687487 
1 1 1   -3   24   26 o   32.369   1.6918   10.583   0.7678   8.8443   1.5145   12.371   1.5575   29.647   2.5542   35.090   2.2193 -5.442785 3.383671 
1 1 1   -3   24   27 o   21.667   2.0672   4.7720   0.6040   4.9275   1.0383   4.5558   1.4438   22.129   2.3461   21.206   3.4044 0.9234982 4.134478 
1 1 1   -3   24   28 o   18.915   3.0171   3.7613   0.7491   3.6956   1.2257   3.8646   1.9261   18.811   3.3809   19.019   4.9982 -0.2077198 6.034280 
1 1 1   -3   24   29 o   54.235   1.2336   29.421   0.9424   32.348   2.0244   26.871   1.7633   56.743   1.7839   51.727   1.7045 5.016205 2.467263 
1 1 1   -3   24   30 o   38.836   1.4517   15.143   0.7935   13.028   1.4961   17.532   1.6896   35.954   2.0805   41.717   2.0251 -5.762352 2.903350 
1 1 1   -3   24   31 o   48.004   1.4137   22.010   0.8943   17.719   1.4039   29.540   2.4637   41.965   1.6727   54.042   2.2795 -12.07735 2.827338 
1 1 1   -3   24   32 o   13.834   3.4632   1.8150   0.8396   2.0214   1.4408   1.5268   2.0122   13.960   4.5244   13.709   5.2445 0.2503729 6.926385 
1 1 1   -3   24   33 o   16.398   3.5905   2.8762   0.9530   3.8277   1.8493   1.8647   1.9661   18.570   4.9055   14.226   5.2444 4.344572 7.181028 
1 1 1   -3   24   34 o   27.917   2.5281   8.5848   0.8850   10.254   1.5544   6.3775   2.0552   31.695   2.4521   24.138   4.4219 7.557146 5.056287 
1 1 1   -3   24   35 o   52.703   1.6881   28.394   1.2481   27.931   2.3163   28.935   2.7064   52.322   2.2135   53.083   2.5492 -0.7609291 3.376105 
1 1 1   -3   24   36 o   19.490   3.4960   4.4613   0.9551   5.0258   1.5882   3.6096   2.3962   21.400   3.8512   17.580   5.8358 3.819468 6.991992 
1 1 1   -3   24   37 o   13.067   3.6246   1.3447   1.0141   2.1688   1.8954   0.3963   2.1811   14.315   5.1617   11.820   5.0901 2.494431 7.249244 
1 1 1   -3   24   38 o   23.448   2.8723   6.0692   0.8781   5.7999   1.4684   6.4696   2.1842   23.382   3.1400   23.514   4.8105 -0.1314926 5.744639 
1 1 1   -3   24   39 o   21.650   3.2016   5.4720   0.9499   4.3008   1.7848   6.8045   2.0306   18.989   4.7153   24.310   4.3320 -5.321068 6.403103 
1 1 1   -3   24   40 o   15.836   3.4328   2.9019   0.9060   1.2411   1.6650   4.8845   1.9876   11.805   4.7031   19.867   5.0019 -8.062527 6.865699 
1 1 1   -3   25    1 o  174.069   2.0266  300.761   4.3041  295.403   6.5311  311.117   12.623  171.847   1.9003  176.290   3.5801 -4.443314 4.053183 
1 1 1   -3   25    2 o  198.869   2.3051  401.008   5.6331  413.199   8.7337  378.860   15.867  203.233   2.1487  194.505   4.0788 8.728027 4.610138 
1 1 1   -3   25    3 o  156.110   1.6979  245.373   3.5320  251.778   5.9474  236.006   8.6968  158.650   1.8744  153.570   2.8316 5.080215 3.395725 
1 1 1   -3   25    4 o   65.601   1.0214   43.864   0.9216   55.115   1.8309   32.462   1.8555   74.234   1.2332   56.968   1.6285 17.26583 2.042768 
1 1 1   -3   25    5 o  137.712   1.5984  190.514   2.9049  193.385   4.8107  186.139   7.3329  139.042   1.7300  136.383   2.6883 2.659210 3.196861 
1 1 1   -3   25    6 o  215.697   2.3541  466.598   6.5332  469.002   10.476  462.615   17.360  216.497   2.4193  214.897   4.0391 1.599396 4.708238 
1 1 1   -3   25    7 o  103.107   1.6463  103.674   1.9613   99.063   2.8416  113.950   6.3314   99.519   1.4277  106.695   2.9671 -7.175743 3.292670 
1 1 1   -3   25    8 o   80.037   1.4224   61.443   1.3572   56.430   1.9876   72.238   4.2793   75.112   1.3231   84.962   2.5184 -9.849632 2.844772 
1 1 1   -3   25    9 o  194.535   2.1875  382.295   5.4899  393.038   8.8965  364.984   14.337  198.190   2.2444  190.880   3.7555 7.310593 4.375085 
1 1 1   -3   25   10 o   60.323   1.2901   38.057   0.9861   43.321   1.6374   30.087   2.4791   65.812   1.2440   54.833   2.2606 10.97893 2.580252 
1 1 1   -3   25   11 o   87.660   1.5243   71.668   1.5438   63.080   2.1934   92.077   5.2132   79.413   1.3810   95.907   2.7178 -16.49449 3.048576 
1 1 1   -3   25   12 o  134.278   1.8923  180.391   3.0734  180.163   4.6571  180.833   9.0378  134.195   1.7352  134.361   3.3633 -0.1660156 3.784511 
1 1 1   -3   25   13 o   12.814   3.4819   1.6988   0.9155   1.6988   0.9155  ?   ?    12.814   3.4819  ?   ?       ?      ? 
1 1 1   -3   25   14 o   74.202   1.6947   54.079   1.7101   49.017   2.8692   61.547   4.2332   69.991   2.0497   78.412   2.6993 -8.420677 3.389363 
1 1 1   -3   25   15 o  116.611   1.3643  135.707   2.2443  149.167   4.7309  123.559   4.2701  122.097   1.9373  111.124   1.9213 10.97307 2.728501 
1 1 1   -3   25   16 o   48.648   1.1297   23.886   0.7677   27.421   1.5053   20.208   1.5667   52.355   1.4376   44.940   1.7431 7.414467 2.259436 
1 1 1   -3   25   17 o  131.796   1.5810  173.820   2.9405  172.536   5.6525  175.211   6.1286  131.293   2.1526  132.298   2.3162 -1.004700 3.162060 
1 1 1   -3   25   18 o   72.154   1.3050   51.112   1.2841   46.000   2.1627   58.583   3.1611   67.804   1.5948   76.503   2.0660 -8.698975 2.609922 
1 1 1   -3   25   19 o   72.142   1.3192   52.087   1.3410   59.068   2.7740   45.555   2.5958   76.822   1.8055   67.461   1.9240 9.361671 2.638438 
1 1 1   -3   25   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   25   21 o   46.459   1.3237   21.636   0.8676   23.793   1.7633   19.547   1.7080   48.743   1.8088   44.176   1.9332 4.566788 2.647474 
1 1 1   -3   25   22 o   46.785   1.3526   21.909   1.2657   21.909   1.2657  ?   ?    46.785   1.3526  ?   ?       ?      ? 
1 1 1   -3   25   23 o   59.384   1.2598   35.318   1.0463   35.107   1.9231   35.571   2.2948   59.199   1.6242   59.568   1.9262 -0.3686752 2.519595 
1 1 1   -3   25   24 o   47.175   1.1586   22.094   0.7615   20.306   1.3548   24.389   1.7388   45.024   1.5045   49.327   1.7625 -4.303448 2.317275 
1 1 1   -3   25   25 o   75.681   1.2786   57.563   1.3641   60.783   2.6696   54.199   2.7894   77.861   1.7143   73.502   1.8975 4.359032 2.557217 
1 1 1   -3   25   26 o   76.114   1.3565   56.959   1.3884   51.852   2.2886   64.835   3.5297   71.913   1.5913   80.316   2.1974 -8.403221 2.713059 
1 1 1   -3   25   27 o   83.489   1.4411   70.209   1.6938   73.789   3.2778   66.380   3.5051   85.721   1.9119   81.257   2.1568 4.463982 2.882237 
1 1 1   -3   25   28 o   58.521   1.4175   34.393   1.1440   34.099   2.0214   34.775   2.6358   58.274   1.7344   58.767   2.2425 -0.4933319 2.834973 
1 1 1   -3   25   29 o   33.872   2.0543   11.656   0.9682   11.919   1.7695   11.339   2.1381   34.343   2.5762   33.401   3.2006 0.9417953 4.108602 
1 1 1   -3   25   30 o   75.637   1.4855   57.651   1.5867   62.512   3.2747   53.081   3.0781   78.734   2.0796   72.540   2.1217 6.194275 2.970913 
1 1 1   -3   25   31 o   48.742   1.4423   23.690   0.9805   18.527   1.7633   30.158   2.2088   42.830   2.0585   54.654   2.0207 -11.82393 2.884543 
1 1 1   -3   25   32 o   27.970   1.9987   8.0333   0.7846   8.6477   1.5145   7.3728   1.6282   29.131   2.5994   26.808   3.0368 2.323935 3.997351 
1 1 1   -3   25   33 f   26.537   2.0957   7.2142   0.7725   7.0042   1.3824   7.4803   1.7510   26.175   2.6407   26.899   3.2549 -0.7232819 4.191341 
1 1 1   -3   25   34 o   34.652   1.9203   12.222   0.9307   9.7505   1.6988   15.216   2.0582   30.798   2.7580   38.505   2.6727 -7.706713 3.840530 
1 1 1   -3   25   35 o   11.303   3.2978   0.5485   0.8694   1.1428   1.5053  -0.2642   2.0582   11.765   4.5262   10.841   4.7974 0.9239864 6.595582 
1 1 1   -3   25   36 o   33.485   2.4196   11.760   1.1249   11.151   1.9999   12.543   2.5713   32.677   3.0600   34.294   3.7489 -1.616394 4.839210 
1 1 1   -3   25   37 o   50.155   1.9023   26.119   1.3117   25.550   2.2979   26.877   3.0566   49.787   2.3077   50.524   3.0249 -0.7378731 3.804679 
1 1 1   -3   25   38 o   44.264   1.7995   20.486   1.1203   23.261   2.2733   17.790   2.2088   47.327   2.4017   41.201   2.6805 6.125694 3.599032 
1 1 1   -3   25   39 o   30.708   2.2732   10.313   0.9475   11.867   1.7449   8.4664   2.0736   33.657   2.5921   27.758   3.7351 5.898937 4.546430 
1 1 1   -3   25   40 o   15.490   3.5509   2.9337   0.9135   3.6280   1.7633   2.1873   1.8954   17.125   4.8992   13.855   5.1412 3.269833 7.101749 
1 1 1   -3   26    1 o   81.732   1.3889   66.254   1.3446   65.151   1.9968   68.527   4.1165   80.710   1.2370   82.754   2.4872 -2.044441 2.777819 
1 1 1   -3   26    2 o  141.782   1.8945  204.005   3.3776  211.624   5.3545  190.989   9.1484  145.447   1.8407  138.118   3.3118 7.328644 3.788969 
1 1 1   -3   26    3 o  114.318   1.4031  130.187   2.0696  128.502   3.3085  133.002   5.5265  113.345   1.4595  115.290   2.3968 -1.945099 2.806187 
1 1 1   -3   26    4 f   90.611   1.3227   83.545   1.5408   87.982   2.5098   76.490   3.9905   93.789   1.3380   87.433   2.2820 6.356331 2.645374 
1 1 1   -3   26    5 f  272.144   2.8614  745.451   10.006  755.883   16.070  728.239   26.514  274.800   2.9239  269.488   4.9194 5.311554 5.722725 
1 1 1   -3   26    6 o   58.674   1.2608   33.235   0.9605   29.599   1.5053   39.647   2.6542   54.399   1.3836   62.950   2.1082 -8.551033 2.521657 
1 1 1   -3   26    7 o  176.370   2.1145  303.236   4.4863  286.872   6.6632  336.958   13.732  169.333   1.9675  183.407   3.7435 -14.07391 4.229074 
1 1 1   -3   26    8 o   28.001   1.6379   9.1830   0.5122   12.939   0.8847   4.0182   1.2165   35.968   1.2299   20.033   3.0362 15.93420 3.275845 
1 1 1   -3   26    9 o   62.488   1.2018   39.877   0.9967   43.374   1.7080   34.978   2.3931   65.851   1.2969   59.125   2.0237 6.725544 2.403627 
1 1 1   -3   26   10 o  139.253   1.7740  189.845   3.0885  179.552   4.7309  209.200   8.8965  133.967   1.7657  144.539   3.0775 -10.57195 3.548090 
1 1 1   -3   26   11 o  118.545   1.8451  141.340   2.8606  143.643   4.6879  137.733   7.3390  119.817   1.9563  117.273   3.1290 2.543633 3.690222 
1 1 1   -3   26   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   26   13 o  139.617   2.0663  194.687   3.5639  193.564   5.4835  196.774   10.181  139.089   1.9712  140.145   3.6322 -1.056580 4.132587 
1 1 1   -3   26   14 o   74.244   1.1657   55.278   1.2125   66.582   2.5190   44.787   2.3378   81.582   1.5439   66.906   1.7471 14.67604 2.331464 
1 1 1   -3   26   15 o  116.306   1.3827  135.368   2.2668  135.414   4.3315  135.318   4.7555  116.331   1.8617  116.282   2.0448 0.4850006E-01 2.765357 
1 1 1   -3   26   16 o  122.766   1.5371  150.816   2.6680  147.840   5.2470  153.895   5.4282  121.535   2.1586  123.997   2.1889 -2.462219 3.074214 
1 1 1   -3   26   17 o  101.631   1.3355  102.439   1.8957   93.419   3.3976  113.824   4.2885   96.621   1.7582  106.641   2.0107 -10.02007 2.671013 
1 1 1   -3   26   18 o   62.450   1.1776   39.045   1.0244   39.202   1.8647   38.855   2.2733   62.593   1.4895   62.307   1.8243 0.2866783 2.355135 
1 1 1   -3   26   19 o  100.927   1.3205  101.936   1.8786  101.244   3.5819  102.700   3.9506  100.572   1.7808  101.282   1.9503 -0.7109146 2.640993 
1 1 1   -3   26   20 o  117.817   2.8330  139.260   6.6755  139.260   6.6755  ?   ?   117.817   2.8330  ?   ?       ?      ? 
1 1 1   -3   26   21 o   86.328   1.2701   74.449   1.5466   69.593   2.9307   79.875   3.2747   83.358   1.7579   89.298   1.8336 -5.939743 2.540138 
1 1 1   -3   26   22 f   23.038   1.9438   5.3833   0.6244   4.6080   1.2933   6.1071   1.2073   21.408   3.0207   24.668   2.4471 -3.260654 3.887506 
1 1 1   -3   26   23 o   78.424   1.2645   61.137   1.3646   57.999   2.3685   65.403   3.2195   76.091   1.5564   80.757   1.9933 -4.665627 2.528944 
1 1 1   -3   26   24 o   47.991   1.3985   23.297   0.9126   24.346   1.5974   21.900   2.1289   49.286   1.6206   46.695   2.2796 2.591351 2.796901 
1 1 1   -3   26   25 o   26.795   1.9597   7.6545   0.6802   9.6952   1.2288   5.1241   1.5237   31.078   1.9770   22.511   3.3843 8.566847 3.919455 
1 1 1   -3   26   26 f   53.845   1.3732   29.390   1.0314   34.637   2.0490   24.072   2.0767   58.751   1.7438   48.938   2.1217 9.813232 2.746374 
1 1 1   -3   26   27 o   27.727   2.0911   7.8181   0.7785   8.0302   1.3271   7.5172   1.8831   28.240   2.3497   27.214   3.4599 1.025999 4.182296 
1 1 1   -3   26   28 o   37.468   1.7270   14.152   0.9098   11.938   1.7418   16.573   1.9046   34.390   2.5325   40.547   2.3487 -6.157040 3.453974 
1 1 1   -3   26   29 o   40.101   1.6978   16.530   0.9002   17.698   1.5268   14.853   2.1934   41.944   1.8200   38.258   2.8666 3.685791 3.395548 
1 1 1   -3   26   30 o   86.087   1.4940   74.676   1.8020   72.911   3.3178   76.775   3.9444   85.037   1.9508   87.138   2.2633 -2.100922 2.988014 
1 1 1   -3   26   31 o   38.002   2.0150   14.659   1.0769   12.819   1.9968   16.813   2.3378   35.438   2.8173   40.565   2.8815 -5.127247 4.029936 
1 1 1   -3   26   32 o   20.257   3.0099   4.5395   0.8357   5.5634   1.5206   3.2901   1.8555   23.226   3.2735   17.287   5.0518 5.939383 6.019716 
1 1 1   -3   26   33 o   18.749   2.8202   3.8346   0.7263   3.2379   1.4254   4.4544   1.4807   17.166   4.1841   20.332   3.7826 -3.166166 5.640421 
1 1 1   -3   26   34 o   56.327   1.4889   32.323   1.1814   31.574   2.4668   33.012   2.2671   55.647   2.2165   57.007   1.9885 -1.360062 2.977719 
1 1 1   -3   26   35 o   15.596   3.1889   2.6572   0.7712   1.5575   1.4254   3.9537   1.6804   12.529   4.4803   18.664   4.5391 -6.134756 6.377786 
1 1 1   -3   26   36 o   8.0672   2.7340  -1.7949   0.7859  -1.0260   2.0490  -2.2733   1.2749   9.8837   4.5337   6.2507   3.0568 3.632938 5.467949 
1 1 1   -3   26   37 o   27.574   2.4705   8.1821   0.9586   8.7183   1.8708   7.6186   1.9661   28.621   3.2683   26.527   3.7057 2.093874 4.941076 
1 1 1   -3   26   38 o   14.623   3.7808   2.3872   1.0356   3.2993   2.1658   1.5514   1.9845   16.332   5.5481   12.913   5.1378 3.418706 7.561654 
1 1 1   -3   26   39 f   28.761   2.4214   9.0296   0.9845   9.1883   1.9569   8.8689   1.9814   29.055   3.3675   28.467   3.4802 0.5882034 4.842720 
1 1 1   -3   26   40 o   18.390   3.7232   4.1591   0.9685   3.1089   1.5759   5.8337   2.5129   15.918   4.6570   20.863   5.8104 -4.944624 7.446367 
1 1 1   -3   27    1 o   50.972   1.3436   25.743   0.8576   25.120   1.3271   26.880   2.4238   50.114   1.3241   51.829   2.3383 -1.714928 2.687118 
1 1 1   -3   27    2 o  135.553   1.8073  187.329   3.0365  195.960   4.7677  172.192   8.3620  139.962   1.7032  131.143   3.1881 8.818222 3.614552 
1 1 1   -3   27    3 o  166.584   1.9790  285.753   4.2315  311.823   6.9827  245.655   10.740  176.544   1.9776  156.624   3.4285 19.91975 3.957961 
1 1 1   -3   27    4 o  183.053   2.1394  330.491   4.7597  319.912   7.1700  351.381   14.159  178.817   2.0049  187.288   3.7800 -8.471588 4.278726 
1 1 1   -3   27    5 o   55.921   1.1137   32.148   0.8153   35.500   1.3824   27.328   1.9876   59.577   1.1602   52.265   1.9015 7.312065 2.227454 
1 1 1   -3   27    6 o  280.797   3.0156  789.314   10.617  786.686   16.561  794.007   29.580  280.320   2.9540  281.274   5.2583 -0.9542542 6.031199 
1 1 1   -3   27    7 o  158.617   1.8292  256.861   3.8212  276.692   6.4573  228.114   9.3604  166.298   1.9415  150.936   3.1008 15.36206 3.658448 
1 1 1   -3   27    8 o   77.876   1.2889   61.711   1.3698   68.444   2.4760   53.373   3.0659   82.718   1.4967   73.034   2.0989 9.683899 2.577890 
1 1 1   -3   27    9 o  179.788   2.1568  322.556   4.8535  319.715   7.5448  327.678   13.606  178.747   2.1105  180.829   3.7621 -2.082077 4.313634 
1 1 1   -3   27   10 o  125.970   1.8303  159.873   3.0462  163.790   5.0688  153.975   7.6339  127.942   1.9809  123.998   3.0782 3.944550 3.660533 
1 1 1   -3   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   27   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   27   13 o  134.946   1.7527  179.975   3.0108  173.657   4.7155  191.133   8.3282  131.744   1.7896  138.148   3.0142 -6.403580 3.505484 
1 1 1   -3   27   14 o  147.443   2.0681  217.072   3.7258  215.599   5.6801  219.881   10.829  146.783   1.9349  148.103   3.6558 -1.320160 4.136292 
1 1 1   -3   27   15 o   50.778   1.1071   25.877   0.7913   27.716   1.5452   23.946   1.6220   52.635   1.4679   48.922   1.6578 3.712734 2.214230 
1 1 1   -3   27   16 o  243.204   2.4185  593.458   8.2984  606.296   16.088  579.781   17.139  245.949   3.2706  240.459   3.5637 5.489578 4.837061 
1 1 1   -3   27   17 o  169.695   1.8602  288.328   4.4465  285.770   8.4326  291.182   9.4065  168.914   2.4961  170.477   2.7589 -1.562500 3.720487 
1 1 1   -3   27   18 o   47.911   1.3672   23.173   0.9055   24.699   1.6527   21.323   2.0029   49.678   1.6635   46.144   2.1703 3.533180 2.734460 
1 1 1   -3   27   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   27   20 f  120.016   1.5623  144.407   2.6490  145.585   5.1794  143.173   5.4221  120.525   2.1487  119.507   2.2685 1.017563 3.124580 
1 1 1   -3   27   21 o   84.366   1.3768   71.369   1.6380   72.342   3.1549   70.318   3.4068   84.973   1.8564   83.759   2.0337 1.213486 2.753615 
1 1 1   -3   27   22 o  103.614   1.4984  108.103   2.1804  114.874   4.1871  100.746   4.5496  107.036   1.9560  100.191   2.2705 6.844505 2.996794 
1 1 1   -3   27   23 o   54.147   1.3186   28.645   0.9819   23.866   1.6650   35.512   2.3931   48.797   1.7061   59.497   2.0111 -10.70000 2.637270 
1 1 1   -3   27   24 o   17.012   3.0174   2.9576   0.7263   1.9292   1.2687   4.3346   1.6988   13.756   4.2146   20.267   4.3191 -6.511556 6.034718 
1 1 1   -3   27   25 o   30.067   1.6932   9.1559   0.6825   9.4218   1.1612   8.7767   1.6558   30.635   1.8952   29.500   2.8065 1.135685 3.386482 
1 1 1   -3   27   26 o   53.897   1.4632   29.267   1.1048   30.182   2.0705   28.219   2.3685   54.825   1.8883   52.969   2.2358 1.856594 2.926475 
1 1 1   -3   27   27 o   35.904   1.5266   12.926   0.7587   17.388   1.6681   9.2037   1.3916   41.582   2.0058   30.226   2.3020 11.35572 3.053252 
1 1 1   -3   27   28 o   61.277   1.4354   38.037   1.2229   40.295   2.2610   35.377   2.6634   63.316   1.7855   59.238   2.2481 4.078239 2.870837 
1 1 1   -3   27   29 o   42.050   1.5108   17.748   0.8913   21.455   1.9261   14.555   1.6589   46.124   2.0880   37.975   2.1842 8.148800 3.021632 
1 1 1   -3   27   30 o   53.693   1.6723   29.617   1.2263   32.299   2.2057   26.259   2.7617   56.581   1.9492   50.806   2.7179 5.774975 3.344604 
1 1 1   -3   27   31 o   33.741   1.8833   11.598   0.8924   9.6246   1.6988   13.781   1.8801   30.695   2.7672   36.787   2.5553 -6.091789 3.766602 
1 1 1   -3   27   32 o   48.753   1.5700   24.343   1.0680   27.163   2.0521   21.283   2.2272   51.798   1.9809   45.707   2.4364 6.090897 3.140028 
1 1 1   -3   27   33 o   28.249   2.2155   8.0106   0.8600   6.2454   1.4531   10.571   2.1074   24.607   2.9525   31.891   3.3041 -7.284016 4.431058 
1 1 1   -3   27   34 o   24.295   2.9217   6.3704   0.9788   5.5050   1.8186   7.3789   2.1197   22.328   4.2263   26.263   4.0355 -3.935650 5.843479 
1 1 1   -3   27   35 o   21.012   3.2749   4.9374   0.9378   3.8922   1.6650   6.2853   2.1473   18.499   4.5303   23.525   4.7303 -5.025871 6.549727 
1 1 1   -3   27   36 o   31.509   2.3621   10.824   0.9983   12.721   1.8217   8.5248   2.2088   35.011   2.6016   28.006   3.9433 7.004751 4.724222 
1 1 1   -3   27   37 o   50.204   1.8750   25.821   1.2297   24.100   1.9692   28.683   3.2747   48.462   2.0317   51.946   3.1521 -3.484287 3.750092 
1 1 1   -3   27   38 o   37.577   2.3497   14.981   1.2284   11.376   2.2026   19.526   2.7771   32.479   3.3908   42.675   3.2537 -10.19588 4.699395 
1 1 1   -3   27   39 o   39.504   2.3786   17.127   1.2575   17.827   2.1627   16.156   3.0044   41.108   2.6305   37.900   3.9636 3.207970 4.757112 
1 1 1   -3   28    1 o  132.968   1.8442  182.508   2.9876  195.606   4.6694  159.240   8.2944  139.834   1.6696  126.102   3.2888 13.73242 3.688324 
1 1 1   -3   28    2 o   61.969   1.5415   38.463   0.9850   38.507   1.3609   38.345   3.5666   62.049   1.0966   61.889   2.8814 0.1601639 3.083048 
1 1 1   -3   28    3 o   34.769   1.1730   12.275   0.5120   12.761   0.8110   11.443   1.3885   35.720   1.1352   33.818   2.0529 1.901299 2.345925 
1 1 1   -3   28    4 o  115.966   1.6013  135.731   2.5819  169.126   5.2961  103.963   5.0381  130.012   2.0368  101.920   2.4716 28.09200 3.202697 
1 1 1   -3   28    5 o  167.221   2.0246  275.133   4.2008  263.829   6.4174  296.555   12.162  162.384   1.9760  172.058   3.5343 -9.673950 4.049165 
1 1 1   -3   28    6 o   54.073   1.1499   30.765   0.7876   35.755   1.3210   23.396   1.9507   59.790   1.1047   48.356   2.0171 11.43462 2.299736 
1 1 1   -3   28    7 o   63.932   1.2254   37.775   0.9232   32.287   1.3210   50.513   3.0659   56.816   1.1625   71.048   2.1576 -14.23214 2.450842 
1 1 1   -3   28    8 o  168.494   2.2032  283.990   5.1322  281.647   9.1177  287.008   11.741  167.730   2.7180  169.259   3.4684 -1.529358 4.406493 
1 1 1   -3   28    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   28   10 o  229.249   2.7529  506.723   7.5578  467.979   11.121  588.908   23.590  216.228   2.5715  242.271   4.8685 -26.04298 5.505898 
1 1 1   -3   28   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   28   12 o  191.102   2.4883  357.698   5.6984  341.299   8.4603  391.532   17.455  184.660   2.2908  197.543   4.4180 -12.88293 4.976623 
1 1 1   -3   28   13 o  113.750   1.8747  131.887   2.7403  139.232   4.4667  120.229   7.0902  117.957   1.8933  109.543   3.2363 8.414879 3.749419 
1 1 1   -3   28   14 o  137.759   2.0106  186.549   3.2308  180.249   4.7247  200.171   10.217  134.217   1.7601  141.302   3.6155 -7.085541 4.021148 
1 1 1   -3   28   15 o  150.745   1.7359  227.312   3.6876  223.042   6.9919  232.077   7.8029  149.258   2.3422  152.233   2.5628 -2.975250 3.471874 
1 1 1   -3   28   16 o   39.664   1.4283   15.895   0.7626   16.592   1.3117   14.927   1.8217   40.720   1.6107   38.608   2.3592 2.111565 2.856601 
1 1 1   -3   28   17 o   12.995   3.1061   1.4990   0.6410   1.0813   1.0353   2.1780   1.6835   11.000   3.8295   14.990   4.8915 -3.989654 6.212232 
1 1 1   -3   28   18 o   52.607   2.0818   27.719   2.1903   27.719   2.1903  ?   ?    52.607   2.0818  ?   ?       ?      ? 
1 1 1   -3   28   19 o   71.228   1.1361   51.112   1.1275   54.362   2.1012   47.349   2.4330   73.696   1.4256   68.760   1.7692 4.935501 2.272114 
1 1 1   -3   28   20 o   36.885   1.3766   13.183   0.6899   10.942   1.1397   16.620   1.7480   33.053   1.7241   40.717   2.1465 -7.663719 2.753149 
1 1 1   -3   28   21 o   44.191   1.4023   19.445   0.8185   18.951   1.3394   20.220   2.1043   43.498   1.5396   44.883   2.3442 -1.385250 2.804577 
1 1 1   -3   28   22 o   67.710   1.1871   45.846   1.1321   44.138   2.1289   47.785   2.4177   66.373   1.6037   69.047   1.7507 -2.674507 2.374244 
1 1 1   -3   28   23 o   38.817   1.4005   15.077   0.7531   14.761   1.3394   15.483   1.7203   38.368   1.7454   39.265   2.1907 -0.8967094 2.800983 
1 1 1   -3   28   24 o   74.853   1.3463   56.638   1.4106   63.492   2.7494   49.416   2.8969   79.561   1.7279   70.144   2.0650 9.416580 2.692509 
1 1 1   -3   28   25 o   32.612   1.8306   11.169   0.7887   15.839   1.5913   6.5802   1.5636   39.708   2.0038   25.515   3.0641 14.19208 3.661131 
1 1 1   -3   28   26 o   25.694   2.1593   6.5112   0.7011   6.0672   1.0813   7.3298   1.9937   24.554   2.2019   26.834   3.7150 -2.279337 4.318513 
1 1 1   -3   28   27 o   40.838   1.6832   16.643   0.9355   15.747   1.5882   17.928   2.2764   39.564   2.0072   42.113   2.7027 -2.548965 3.366484 
1 1 1   -3   28   28 o   73.434   1.4048   54.485   1.4470   56.887   2.7402   51.797   3.0659   75.196   1.8220   71.672   2.1388 3.524597 2.809695 
1 1 1   -3   28   29 o  110.387   1.6897  123.667   2.6257  129.601   5.0749  117.304   5.4405  113.220   2.2412  107.554   2.5292 5.665642 3.379310 
1 1 1   -3   28   30 o   70.186   1.5209   49.764   1.5070   46.028   2.8877   53.843   3.1519   67.439   2.1410   72.932   2.1608 -5.492867 3.041852 
1 1 1   -3   28   31 o   18.531   3.5516   3.6460   0.8813   3.1549   1.3701   4.5312   2.4699   17.031   4.0717   20.031   5.8205 -2.999813 7.103240 
1 1 1   -3   28   32 o   11.706   3.3745   0.6777   0.8442   0.1075   1.4070   1.5329   2.1105   9.6508   4.1198   13.760   5.3458 -4.109717 6.749067 
1 1 1   -3   28   33 o   54.511   1.5252   30.227   1.1470   30.007   2.0306   30.511   2.6358   54.408   1.8661   54.615   2.4131 -0.2073631 3.050434 
1 1 1   -3   28   34 f   42.307   1.5904   18.208   0.9444   15.087   1.7541   21.848   2.0459   38.387   2.2848   46.228   2.2129 -7.841290 3.180750 
1 1 1   -3   28   35 o   64.904   1.6172   43.165   1.4836   45.072   3.0443   41.352   2.8938   66.295   2.2961   63.512   2.2782 2.782558 3.234482 
1 1 1   -3   28   36 o   39.579   1.9787   16.153   1.0865   14.229   1.8985   18.727   2.5405   37.006   2.5651   42.153   3.0135 -5.146835 3.957419 
1 1 1   -3   28   37 o   54.578   1.8945   31.300   1.4296   31.304   2.5559   31.294   3.2440   54.906   2.3275   54.250   2.9899 0.6561623 3.789063 
1 1 1   -3   28   38 o   20.605   3.5302   5.0719   0.9704   4.5281   1.5882   5.9259   2.4945   19.763   4.1501   21.446   5.7119 -1.682804 7.060372 
1 1 1   -3   28   39 o   24.003   3.6071   7.1179   1.1755   6.8598   2.1443   7.4312   2.6020   23.913   4.6494   24.094   5.5161 -0.1809025 7.214154 
1 1 1   -3   29    1 o   98.374   1.4779   92.761   1.6295   86.600   2.3040  107.646   5.5665   93.049   1.2381  103.699   2.6840 -10.65012 2.955744 
1 1 1   -3   29    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   29    3 o   41.172   1.2559   16.897   0.7120   16.506   1.2472   17.418   1.6589   40.620   1.5352   41.723   1.9880 -1.102695 2.511759 
1 1 1   -3   29    4 o   54.144   1.1694   29.089   0.8004   28.459   1.2503   30.210   2.2241   53.342   1.1720   54.947   2.0239 -1.605373 2.338730 
1 1 1   -3   29    5 o   40.163   1.0992   16.039   0.6128   15.289   1.0875   17.007   1.4039   39.096   1.3908   41.230   1.7025 -2.134144 2.198387 
1 1 1   -3   29    6 o   86.046   1.1991   73.112   1.3564   69.814   2.1934   78.456   3.5543   83.544   1.3127   88.548   2.0070 -5.004333 2.398170 
1 1 1   -3   29    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   29    8 o  114.068   1.8340  130.176   4.1841  130.176   4.1841  ?   ?   114.068   1.8340  ?   ?       ?      ? 
1 1 1   -3   29    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   29   10 o   51.145   1.3429   25.126   0.8733   22.392   1.3394   30.250   2.5098   47.312   1.4155   54.977   2.2826 -7.664593 2.685871 
1 1 1   -3   29   11 o  138.625   2.0937  186.733   3.8426  166.235   6.1655  220.640   10.199  128.867   2.3922  148.384   3.4367 -19.51721 4.187313 
1 1 1   -3   29   12 o  112.999   1.8368  123.929   2.7496  109.849   4.4114  147.225   7.2991  104.765   2.1054  121.233   3.0103 -16.46819 3.673524 
1 1 1   -3   29   13 o   56.826   1.4662   32.307   0.9777   32.284   1.4500   32.354   3.0013   56.810   1.2762   56.842   2.6401 -0.3213882E-01 2.932354 
1 1 1   -3   29   14 o   51.651   1.5360   27.966   0.9484   30.784   1.4776   22.914   2.6481   55.473   1.3318   47.828   2.7683 7.644581 3.072015 
1 1 1   -3   29   15 o  140.514   2.2745  193.806   4.1722  180.474   6.6478  216.275   11.204  134.236   2.4762  146.792   3.8161 -12.55576 4.549100 
1 1 1   -3   29   16 o   50.858   1.3317   25.866   0.9233   25.728   1.5944   26.057   2.1934   50.705   1.5722   51.011   2.1499 -0.3069496 2.663454 
1 1 1   -3   29   17 o   89.722   1.7222   80.585   3.0904   80.585   3.0904  ?   ?    89.722   1.7222  ?   ?       ?      ? 
1 1 1   -3   29   18 o   20.635   2.2685   4.2358   0.6478   3.9383   1.1336   4.6326   1.5114   19.808   2.8614   21.463   3.5211 -1.654552 4.537097 
1 1 1   -3   29   19 o   81.137   1.2698   66.159   1.4464   69.412   2.7556   62.564   3.0443   83.254   1.6549   79.021   1.9263 4.233208 2.539566 
1 1 1   -3   29   20 o   17.043   2.5737   3.0370   0.6140   3.8277   1.1981   2.2057   1.2595   19.505   3.0712   14.581   4.1308 4.924592 5.147396 
1 1 1   -3   29   21 o   14.649   3.0618   2.1365   0.6593   1.6404   1.1151   2.8539   1.6128   12.759   3.9598   16.538   4.6709 -3.778978 6.123507 
1 1 1   -3   29   22 o   37.062   1.4418   13.651   0.7305   12.921   1.2503   14.678   1.7572   35.899   1.7414   38.226   2.2984 -2.326660 2.883625 
1 1 1   -3   29   23 o   35.493   1.4911   12.384   0.7241   10.915   1.2227   14.518   1.7756   32.983   1.8535   38.002   2.3362 -5.019718 2.982142 
1 1 1   -3   29   24 o   21.187   2.8087   5.4268   0.7334   7.5264   1.2012   2.1350   1.8831   27.360   2.1951   15.015   5.1708 12.34486 5.617452 
1 1 1   -3   29   25 o   46.858   1.2831   22.048   0.8471   25.009   1.7480   19.264   1.6435   49.917   1.7509   43.799   1.8762 6.118473 2.566277 
1 1 1   -3   29   26 o   45.704   1.3603   20.985   0.8580   20.896   1.5206   21.102   1.9692   45.622   1.6666   45.786   2.1504 -0.1640816 2.720612 
1 1 1   -3   29   27 o   31.696   1.8247   10.145   0.8069   10.018   1.4684   10.300   1.7910   31.508   2.3302   31.884   2.8085 -0.3764057 3.649369 
1 1 1   -3   29   28 o   25.400   2.6952   6.8743   0.8791   7.5233   1.5114   5.9720   2.1012   27.221   2.7763   23.579   4.6205 3.641632 5.390436 
1 1 1   -3   29   29 o   49.484   1.7518   24.773   1.2121   24.041   2.2118   25.660   2.6819   48.735   2.2692   50.233   2.6694 -1.497948 3.503594 
1 1 1   -3   29   30 o   51.206   1.6880   26.713   1.2151   28.007   2.3316   25.304   2.5375   52.560   2.2181   49.851   2.5450 2.708492 3.375966 
1 1 1   -3   29   31 o   32.828   1.8622   11.177   0.8364   12.352   1.5206   9.7413   1.8586   34.885   2.1795   30.770   3.0201 4.114697 3.724375 
1 1 1   -3   29   32 o   29.582   2.7375   8.9286   1.1110   6.4358   1.8831   12.515   2.7095   24.732   3.8070   34.431   3.9347 -9.698750 5.474967 
1 1 1   -3   29   33 o   9.7555   3.0520  -1.4597   0.9521   0.9615   1.8248  -4.1011   1.9907   12.087   4.8805   7.4242   3.6659 4.662558 6.103928 
1 1 1   -3   29   34 o   12.130   3.3304   1.1912   0.8106   1.4408   1.3793   0.8356   1.9661   12.167   4.4017   12.093   4.9993 0.7418919E-01 6.660893 
1 1 1   -3   29   35 o   14.549   3.5180   2.3426   0.8732   2.5283   1.7449   2.1565   1.7480   14.970   4.9800   14.128   4.9705 0.8421144 7.036011 
1 1 1   -3   29   36 o   7.4968   2.4876  -1.4375   0.6946  -0.4332   1.2165  -2.7740   1.6189   7.9724   3.5979   7.0212   3.4361 0.9511375 4.975131 
1 1 1   -3   29   37 o   13.004   3.4735   1.6953   0.8883   2.1228   1.6865   1.2196   1.8770   13.774   4.8786   12.233   4.9456 1.540773 6.946970 
1 1 1   -3   29   38 o   13.250   3.1880   1.8073   0.8114   2.9737   1.4070   0.2181   1.9169   15.820   4.3245   10.679   4.6853 5.141225 6.375989 
1 1 1   -3   29   39 o   28.708   2.8966   9.6153   1.1126   12.110   2.2548   7.1854   2.1965   33.120   3.4041   24.296   4.6875 8.823679 5.793176 
1 1 1   -3   30    1 o  126.360   1.7631  157.825   2.6770  153.778   4.0059  165.977   8.0701  123.983   1.6155  128.737   3.1343 -4.754150 3.526183 
1 1 1   -3   30    2 o  112.604   2.5426  126.920   5.7262  126.920   5.7262  ?   ?   112.604   2.5426  ?   ?       ?      ? 
1 1 1   -3   30    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   30    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   30    6 o  117.172   1.7257  136.907   2.6529  135.171   4.3223  139.665   6.8690  116.235   1.8593  118.110   2.9079 -1.874969 3.451489 
1 1 1   -3   30    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   30    8 o   67.216   1.3254   43.810   1.2050   37.414   1.9814   53.735   3.0751   61.154   1.6200   73.279   2.0982 -12.12463 2.650844 
1 1 1   -3   30    9 o   82.939   1.4963   68.706   1.6644   68.115   2.7955   69.575   4.1134   82.511   1.6940   83.367   2.4670 -0.8557739 2.992655 
1 1 1   -3   30   10 o   62.113   1.4682   37.655   1.2318   33.377   2.0337   44.228   3.1242   57.757   1.7605   66.470   2.3501 -8.713383 2.936411 
1 1 1   -3   30   11 o  169.197   2.4877  277.670   5.5422  246.135   8.8228  330.946   14.905  156.768   2.8140  181.626   4.1033 -24.85823 4.975494 
1 1 1   -3   30   12 o   38.708   1.3299   15.375   0.6783   16.933   1.1581   13.173   1.6374   41.141   1.4075   36.275   2.2569 4.865791 2.659801 
1 1 1   -3   30   13 f   50.003   1.4037   23.576   0.8412   20.807   1.2257   29.636   2.6819   45.605   1.3439   54.401   2.4649 -8.796047 2.807428 
1 1 1   -3   30   14 o  179.085   2.5223  315.841   5.9878  294.033   9.7229  350.804   15.587  171.295   2.8381  186.875   4.1705 -15.58075 5.044571 
1 1 1   -3   30   15 o   62.284   1.5709   39.074   1.1174   39.457   1.6343   38.246   3.5328   62.799   1.3012   61.769   2.8597 1.029659 3.141798 
1 1 1   -3   30   16 o  106.737   2.0636  114.100   4.4052  114.100   4.4052  ?   ?   106.737   2.0636  ?   ?       ?      ? 
1 1 1   -3   30   17 o   51.891   1.2004   26.835   0.8546   26.087   1.4838   27.851   2.0152   51.051   1.4532   52.730   1.9109 -1.678703 2.400701 
1 1 1   -3   30   18 o   88.146   1.3544   78.042   1.6823   83.697   3.3116   72.204   3.4191   91.408   1.8114   84.884   2.0140 6.524261 2.708794 
1 1 1   -3   30   19 o   36.730   1.3794   13.211   0.6923   11.535   1.1643   15.670   1.7080   33.933   1.7156   39.528   2.1605 -5.595547 2.758827 
1 1 1   -3   30   20 o   38.188   1.3592   14.572   0.7276   13.987   1.3363   15.271   1.5974   37.356   1.7886   39.019   2.0470 -1.663254 2.718338 
1 1 1   -3   30   21 o   19.949   2.6054   4.0580   0.6899   3.8461   1.1704   4.3622   1.6804   19.539   2.9951   20.360   4.2640 -0.8203621 5.210773 
1 1 1   -3   30   22 o   10.989   2.8996   0.7306   0.6533  -0.2642   1.4193   1.5790   1.2104   9.2865   4.0532   12.692   4.1476 -3.405314 5.799246 
1 1 1   -3   30   23 o   27.700   2.0208   7.3085   0.7430   4.2793   1.2012   12.220   1.9476   20.591   2.9167   34.809   2.7976 -14.21817 4.041505 
1 1 1   -3   30   24 o   97.185   1.4920   94.490   2.0283   89.884   3.6864  100.126   4.5097   94.600   1.9484   99.769   2.2601 -5.169228 2.983990 
1 1 1   -3   30   25 o   22.722   2.3447   4.9543   0.6935   4.0612   1.0752   6.5771   1.9538   20.054   2.6808   25.390   3.8476 -5.335817 4.689421 
1 1 1   -3   30   26 f   46.845   1.6417   22.485   1.0230   24.045   1.7480   20.284   2.4668   48.914   1.7868   44.776   2.7546 4.138733 3.283381 
1 1 1   -3   30   27 o   35.395   1.7581   12.687   0.8688   12.823   1.5974   12.525   1.9046   35.641   2.2410   35.149   2.7094 0.4922714 3.516112 
1 1 1   -3   30   28 o   64.423   1.4617   41.923   1.3309   43.321   2.6481   40.510   2.6757   65.517   2.0209   63.329   2.1125 2.188030 2.923491 
1 1 1   -3   30   29 o   66.740   1.6823   45.297   1.5787   46.504   3.0044   43.960   3.3270   67.745   2.2174   65.736   2.5306 2.009018 3.364639 
1 1 1   -3   30   30 o   31.637   2.0912   10.280   0.9115   10.374   1.6189   10.159   2.0859   31.907   2.5369   31.366   3.3251 0.5415039 4.182372 
1 1 1   -3   30   31 o   47.662   1.6207   23.060   1.0082   22.856   1.6374   23.387   2.6235   47.570   1.7210   47.754   2.7469 -0.1844711 3.241482 
1 1 1   -3   30   32 o   15.256   3.6250   2.5013   0.9278   2.2426   1.9323   2.7402   1.7848   14.756   5.2224   15.755   5.0288 -0.9991608 7.249992 
1 1 1   -3   30   33 o   22.928   3.0171   5.7152   0.9294   5.3299   1.6128   6.2392   2.1934   22.436   3.5943   23.419   4.8468 -0.9835854 6.034120 
1 1 1   -3   30   34 o   17.692   3.7307   3.4718   0.9523   2.5559   1.5391   4.9582   2.4975   15.088   4.6458   20.296   5.8386 -5.207051 7.461426 
1 1 1   -3   30   35 f   45.239   2.1235   21.777   1.2976   23.061   2.2702   20.063   3.0290   47.224   2.4037   43.254   3.5014 3.969849 4.247066 
1 1 1   -3   30   36 o   27.833   2.7511   8.2893   1.0509   5.9935   1.7818   11.591   2.5620   23.333   3.8182   32.334   3.9619 -9.001175 5.502278 
1 1 1   -3   30   37 o   37.445   2.3404   15.125   1.2383   16.100   2.5283   14.190   2.4269   38.660   3.2698   36.230   3.3493 2.430332 4.680744 
1 1 1   -3   30   38 o   12.618   3.3487   1.2151   0.8268  -0.2857   1.3517   3.5789   2.1289   8.5181   3.8207   16.719   5.5007 -8.200872 6.697409 
1 1 1   -3   31    1 o  180.335   2.4868  329.147   5.2468  335.496   7.8182  316.191   15.953  183.106   2.1349  177.564   4.4921 5.542099 4.973639 
1 1 1   -3   31    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   31    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   31    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   31    5 o  195.648   2.7315  382.757   7.5281  401.553   16.079  366.210   14.156  200.135   4.0170  191.161   3.7026 8.974121 5.463099 
1 1 1   -3   31    6 o  116.812   1.5788  134.080   2.4059  126.130   3.8400  147.416   6.4420  112.280   1.7100  121.344   2.6544 -9.063347 3.157556 
1 1 1   -3   31    7 o   81.754   1.3259   67.462   1.4771   70.791   2.5989   63.077   3.4222   84.120   1.5448   79.389   2.1553 4.731071 2.651762 
1 1 1   -3   31    8 o  231.960   2.9647  513.991   8.9410  435.453   13.904  655.484   25.049  208.461   3.3349  255.458   4.9028 -46.99696 5.929472 
1 1 1   -3   31    9 o   63.313   1.4775   39.047   1.2848   32.453   2.1719   48.599   3.1457   56.947   1.9069   69.679   2.2573 -12.73172 2.954958 
1 1 1   -3   31   10 o   33.489   1.7479   11.980   0.6703   13.431   1.0230   9.2221   1.9446   36.641   1.3959   30.337   3.2049 6.303827 3.495757 
1 1 1   -3   31   11 o  107.005   1.6316  113.902   2.1388  112.269   3.2594  117.019   6.2208  105.930   1.5385  108.079   2.8779 -2.149002 3.263291 
1 1 1   -3   31   12 o  156.696   2.1987  245.449   4.1984  244.006   6.3898  248.214   12.242  156.128   2.0463  157.263   3.8922 -1.134399 4.397326 
1 1 1   -3   31   13 o   72.502   1.4725   53.406   1.3222   55.333   2.0675   49.988   3.6680   74.367   1.3900   70.638   2.5963 3.729042 2.945018 
1 1 1   -3   31   14 o   28.205   2.6878   9.7343   0.7434   12.352   1.1336   4.7462   2.1596   35.132   1.6133   21.277   5.1278 13.85528 5.375579 
1 1 1   -3   31   15 o  100.623   2.7065  101.523   5.4467  101.523   5.4467  ?   ?   100.623   2.7065  ?   ?       ?      ? 
1 1 1   -3   31   16 o   67.902   1.5581   46.681   1.3088   47.831   2.0367   44.615   3.6618   69.125   1.4732   66.679   2.7459 2.446831 3.116117 
1 1 1   -3   31   17 o   54.594   1.6923   30.142   1.1074   30.659   1.6773   29.138   3.2594   55.337   1.5155   53.852   3.0263 1.485508 3.384545 
1 1 1   -3   31   18 o   51.887   1.2228   27.327   0.8637   29.408   1.5329   24.640   1.9784   54.196   1.4142   49.578   1.9952 4.617588 2.445585 
1 1 1   -3   31   19 o  106.186   1.4715  112.924   2.1677  111.520   3.8799  114.702   4.9121  105.475   1.8393  106.897   2.2976 -1.422165 2.943091 
1 1 1   -3   31   20 o   16.845   2.8564   2.8673   0.6374   2.3562   1.0291   3.6987   1.6742   14.981   3.4954   18.709   4.5188 -3.728174 5.712879 
1 1 1   -3   31   21 o   38.568   1.4183   14.398   0.7403   11.898   1.2134   18.309   1.8985   34.444   1.7614   42.693   2.2234 -8.248230 2.836622 
1 1 1   -3   31   22 o   38.639   1.4884   14.599   0.7696   12.995   1.2534   17.151   1.9937   35.990   1.7413   41.287   2.4145 -5.296448 2.976865 
1 1 1   -3   31   23 o   32.014   1.9153   10.503   0.8285   11.416   1.4592   9.3051   1.9169   33.697   2.1652   30.332   3.1600 3.365120 3.830581 
1 1 1   -3   31   24 o   22.919   2.2090   5.2597   0.7041   3.9444   1.2687   6.8997   1.5821   19.728   3.2156   26.111   3.0295 -6.383348 4.417965 
1 1 1   -3   31   25 o   13.222   3.1369   1.5444   0.6801   0.7680   1.1274   2.7249   1.7142   10.306   3.9306   16.138   4.8898 -5.831729 6.273757 
1 1 1   -3   31   26 o   45.409   1.6004   20.616   0.9914   19.590   1.6927   22.066   2.3931   44.116   1.9184   46.702   2.5621 -2.585693 3.200738 
1 1 1   -3   31   27 o   26.952   2.3849   7.1625   0.8461   6.2085   1.3425   8.7890   2.2886   24.726   2.7147   29.178   3.9219 -4.451807 4.769793 
1 1 1   -3   31   28 o   38.543   1.9741   14.989   1.0313   14.242   1.7418   16.073   2.5283   37.490   2.3231   39.597   3.1925 -2.106739 3.948265 
1 1 1   -3   31   29 o   47.617   1.5421   23.074   1.0157   23.817   1.8340   22.152   2.2764   48.559   1.8884   46.676   2.4385 1.883087 3.084180 
1 1 1   -3   31   30 o   26.268   2.5514   7.5082   0.8449   8.5094   1.4500   6.1102   2.0244   28.880   2.5104   23.656   4.4425 5.223387 5.102732 
1 1 1   -3   31   31 o   10.352   3.1503  -0.2556   0.8684  -1.4100   1.6620   1.0076   1.8186   8.4570   3.9578   12.247   4.9024 -3.790297 6.300592 
1 1 1   -3   31   32 o   12.889   3.5413   1.2271   0.9462   0.3164   1.7603   2.2856   2.0459   10.882   4.6256   14.895   5.3636 -4.013364 7.082628 
1 1 1   -3   31   33 o   13.877   3.7230   1.6857   0.9699   0.8202   1.6036   3.0106   2.4545   11.289   4.5683   16.464   5.8800 -5.174113 7.446093 
1 1 1   -3   31   34 o   13.722   3.4216   1.8322   0.8924   2.9798   1.6988   0.5622   1.8801   16.050   4.8688   11.394   4.8087 4.656130 6.843174 
1 1 1   -3   31   35 o   19.081   2.9413   4.0428   0.7953   2.5068   1.4285   5.9720   1.7940   14.764   4.4619   23.398   3.8337 -8.634296 5.882657 
1 1 1   -3   31   36 o   11.068   3.3782   0.0514   1.0129   1.4531   2.0429  -1.3271   2.0091   12.861   5.1760   9.2752   4.3426 3.585690 6.756382 
1 1 1   -3   31   37 o   38.504   2.2737   16.116   1.2247   17.596   2.3593   14.518   2.5467   40.620   2.9041   36.388   3.4994 4.232323 4.547448 
1 1 1   -3   31   38 f   14.104   3.1457   2.0148   0.8937   3.9137   1.5084  -0.7465   2.1934   18.120   4.2342   10.088   4.6533 8.031350 6.291362 
1 1 1   -3   32    1 o  158.001   2.1357  250.623   4.0798  251.888   6.1931  248.180   11.956  158.658   1.9517  157.344   3.7994 1.314392 4.271365 
1 1 1   -3   32    2 f  181.779   1.8708  330.636   6.8014  330.636   6.8014  ?   ?   181.779   1.8708  ?   ?       ?      ? 
1 1 1   -3   32    3 o   31.442   1.2701   9.8888   0.7987   9.8888   0.7987  ?   ?    31.442   1.2701  ?   ?       ?      ? 
1 1 1   -3   32    4 o   73.400   1.3513   52.886   1.2589   50.166   1.9569   57.793   3.5297   70.816   1.3817   75.985   2.3226 -5.169594 2.702525 
1 1 1   -3   32    5 o   22.115   2.3653   5.1179   0.6027   5.3975   0.9216   4.5896   1.7418   23.224   1.9841   21.006   4.2944 2.218327 4.730606 
1 1 1   -3   32    6 f  345.861   3.9596  1176.10   18.153  1076.62   29.362  1337.21   47.555  327.501   4.4828  364.221   6.5282 -36.72025 7.919157 
1 1 1   -3   32    7 o  176.692   2.2226  302.921   5.2396  264.815   8.4664  364.794   13.747  162.626   2.6030  190.758   3.6033 -28.13210 4.445187 
1 1 1   -3   32    8 o  138.618   2.0040  180.997   3.5850  148.058   5.4989  242.697   10.300  121.617   2.2607  155.618   3.3095 -34.00083 4.007963 
1 1 1   -3   32    9 o  114.208   1.8299  125.347   2.8226  100.961   4.5988  164.100   7.3083  100.424   2.2897  127.992   2.8550 -27.56756 3.659728 
1 1 1   -3   32   10 o   89.563   1.7782   78.800   2.2126   64.948   3.8646   97.355   5.1763   80.537   2.3993   98.590   2.6252 -18.05312 3.556398 
1 1 1   -3   32   11 o  141.716   2.2749  195.938   4.3893  168.404   7.3114  237.296   10.982  129.639   2.8199  153.793   3.5705 -24.15475 4.549765 
1 1 1   -3   32   12 o  220.863   2.9960  490.270   8.9417  490.186   15.243  490.389   21.630  221.029   3.4482  220.697   4.9004 0.3319855 5.991991 
1 1 1   -3   32   13 o   83.108   1.7404   66.074   1.6879   60.632   2.4361   78.351   5.4958   77.836   1.5649   88.380   3.1092 -10.54377 3.480798 
1 1 1   -3   32   14 f   67.404   2.1329   45.515   2.8754   45.515   2.8754  ?   ?    67.404   2.1329  ?   ?       ?      ? 
1 1 1   -3   32   15 o  104.818   1.9212  105.913   2.2695   99.189   3.2225  121.924   7.6739   99.532   1.6188  110.104   3.4848 -10.57250 3.842459 
1 1 1   -3   32   16 o   64.243   1.4929   36.438   1.0613   29.593   1.4500   55.133   3.9598   54.374   1.3333   74.113   2.6715 -19.73931 2.985724 
1 1 1   -3   32   17 o   64.370   1.4772   41.434   1.2292   41.082   1.9722   42.016   3.2625   64.048   1.5396   64.692   2.5215 -0.6437988 2.954438 
1 1 1   -3   32   18 o   40.547   1.6919   16.874   0.8419   17.759   1.3148   15.299   2.3409   42.105   1.5614   38.988   3.0020 3.117012 3.383783 
1 1 1   -3   32   19 o   20.311   2.1867   4.0497   0.6022   3.5389   0.9984   4.8261   1.5176   18.759   2.6611   21.864   3.4705 -3.104511 4.373312 
1 1 1   -3   32   20 o   21.548   2.1533   4.3559   0.6097   3.2010   0.9462   6.4481   1.7142   17.835   2.6526   25.262   3.3928 -7.427219 4.306682 
1 1 1   -3   32   21 o   18.805   2.5288   3.6715   0.6500   3.9076   1.2104   3.3976   1.4039   19.672   3.0764   17.937   4.0143 1.734594 5.057565 
1 1 1   -3   32   22 o   36.056   1.7145   13.122   0.8395   13.305   1.4500   12.872   1.9937   36.393   1.9921   35.719   2.7909 0.6747780 3.428911 
1 1 1   -3   32   23 o   36.630   1.6858   13.350   0.8602   10.224   1.5483   17.258   1.9354   31.857   2.4301   41.402   2.3373 -9.545185 3.371648 
1 1 1   -3   32   24 o   12.300   2.9322   1.2709   0.6671   2.1780   1.1551   0.0307   1.5790   14.364   3.9146   10.235   4.3667 4.129189 5.864482 
1 1 1   -3   32   25 o   86.910   1.4607   76.590   1.7461   80.115   3.1273   72.134   3.9537   89.277   1.7515   84.544   2.3382 4.732964 2.921457 
1 1 1   -3   32   26 o   42.200   1.5752   18.021   0.9330   18.573   1.7633   17.400   1.9814   42.919   2.0543   41.481   2.3884 1.438068 3.150299 
1 1 1   -3   32   27 o   33.703   1.8906   11.912   0.8528   14.027   1.5421   9.2959   1.9077   37.266   2.0691   30.139   3.1649 7.127808 3.781218 
1 1 1   -3   32   28 o   19.227   3.4285   3.9105   0.9125   2.6757   1.5299   5.7354   2.2610   15.715   4.5855   22.739   5.0982 -7.024418 6.857030 
1 1 1   -3   32   29 o   26.996   2.4030   7.2892   0.8621   6.3099   1.3855   8.9026   2.2825   24.827   2.7903   29.165   3.9131 -4.338005 4.806041 
1 1 1   -3   32   30 o   13.805   3.2853   1.8590   0.7814   0.9646   1.4469   2.9092   1.6988   11.373   4.4246   16.237   4.8575 -4.864318 6.570573 
1 1 1   -3   32   31 o   23.937   3.0657   6.2456   0.9955   6.2085   1.8002   6.2915   2.2272   24.251   3.7116   23.623   4.8803 0.6276875 6.131360 
1 1 1   -3   32   32 o   13.589   3.5683   1.7868   0.9133   1.6343   1.7787   1.9476   1.8770   13.209   4.9647   13.969   5.1267 -0.7602348 7.136585 
1 1 1   -3   32   33 o   36.473   1.8654   13.742   0.9613   14.190   1.9876   13.323   1.8616   37.027   2.6840   35.920   2.5914 1.106869 3.730816 
1 1 1   -3   32   34 o   12.000   3.6173   0.2492   1.1003  -1.1796   1.9784   2.0398   2.4791   9.4455   4.3805   14.555   5.7577 -5.109881 7.234666 
1 1 1   -3   32   35 o   32.252   2.6196   11.238   1.1527   10.368   1.9630   12.475   2.7924   31.147   3.1512   33.357   4.1857 -2.209618 5.239251 
1 1 1   -3   32   36 o   20.794   3.6201   5.3195   1.0667   4.4575   2.1381   6.1778   2.1289   18.859   5.3946   22.728   4.8288 -3.869328 7.240139 
1 1 1   -3   32   37 o   28.628   2.4729   9.0240   0.9953   10.027   1.9876   8.0179   1.9937   30.386   3.2705   26.869   3.7101 3.517597 4.945845 
1 1 1   -3   33    1 o   11.215   2.4815   0.7374   0.5562   2.0459   0.8079  -2.1535   1.7848   14.023   2.9714   8.4059   3.9752 5.617192 4.962987 
1 1 1   -3   33    2 o   90.945   1.2447   82.735   2.2641   82.735   2.2641  ?   ?    90.945   1.2447  ?   ?       ?      ? 
1 1 1   -3   33    3 o   79.434   1.1853   63.114   1.8831   63.114   1.8831  ?   ?    79.434   1.1853  ?   ?       ?      ? 
1 1 1   -3   33    4 o   93.049   1.3212   84.885   1.6395   78.093   2.6757   95.631   4.2332   88.351   1.5143   97.747   2.1654 -9.396004 2.642333 
1 1 1   -3   33    5 o  144.978   2.1047  205.856   4.1283  184.329   6.8475  238.538   10.396  135.682   2.5234  154.273   3.3692 -18.59079 4.209402 
1 1 1   -3   33    6 o   28.065   1.8100   7.3240   0.6531   5.7385   0.9923   10.377   1.9108   23.945   2.0720   32.185   2.9685 -8.239958 3.620079 
1 1 1   -3   33    7 o  201.319   2.5073  396.861   6.7988  355.608   11.197  460.625   17.308  188.395   2.9718  214.243   4.0393 -25.84731 5.014696 
1 1 1   -3   33    8 o  204.797   2.6534  402.481   7.1011  344.374   11.127  504.978   19.627  185.378   3.0011  224.216   4.3768 -38.83778 5.306884 
1 1 1   -3   33    9 o   54.487   1.3532   29.555   0.9816   28.920   1.6251   30.523   2.4791   53.762   1.5114   55.213   2.2450 -1.451111 2.706387 
1 1 1   -3   33   10 o   34.077   1.7873   11.578   0.6978   11.483   1.0168   11.784   2.2241   33.876   1.5008   34.278   3.2442 -0.4020424 3.574548 
1 1 1   -3   33   11 o   52.434   1.5668   28.174   0.9598   29.399   1.4408   25.728   2.8754   54.206   1.3290   50.661   2.8379 3.545269 3.133629 
1 1 1   -3   33   12 o   89.011   1.7877   79.319   3.1826   79.319   3.1826  ?   ?    89.011   1.7877  ?   ?       ?      ? 
1 1 1   -3   33   13 o   44.507   1.4633   19.827   1.3025   19.827   1.3025  ?   ?    44.507   1.4633  ?   ?       ?      ? 
1 1 1   -3   33   14 o   43.961   1.5529   19.159   0.8480   18.653   1.3025   20.103   2.4299   43.165   1.5088   44.756   2.7147 -1.590790 3.105757 
1 1 1   -3   33   15 o   63.252   1.5532   40.419   1.1424   40.984   1.6927   39.248   3.5144   63.988   1.3226   62.515   2.8108 1.472828 3.106438 
1 1 1   -3   33   16 o   15.945   3.0932   2.5783   0.6733   3.0536   0.9615   1.4684   2.2456   17.432   2.7580   14.459   5.5377 2.973409 6.186459 
1 1 1   -3   33   17 o   49.873   1.6946   23.399   0.8950   21.412   1.2227   28.825   3.3393   46.244   1.3220   53.502   3.1207 -7.258022 3.389144 
1 1 1   -3   33   18 o  135.066   2.2570  185.004   3.6140  187.192   5.4251  180.637   10.826  136.603   1.9857  133.528   4.0537 3.075302 4.513958 
1 1 1   -3   33   19 o   57.100   1.7129   32.361   1.1091   31.682   1.6005   33.893   3.6127   56.235   1.4231   57.965   3.1163 -1.729877 3.425803 
1 1 1   -3   33   20 o   52.987   1.3993   28.009   1.0384   26.026   1.8862   30.437   2.3101   50.927   1.8519   55.047   2.0983 -4.120064 2.798650 
1 1 1   -3   33   21 o   20.976   2.5357   4.7981   0.6973   7.1977   1.4039   2.4299   1.3855   26.724   2.6267   15.228   4.3383 11.49537 5.071495 
1 1 1   -3   33   22 o   28.435   2.1181   8.1009   0.8316   5.6648   1.4991   11.136   1.8678   23.657   3.1684   33.212   2.8119 -9.554615 4.236235 
1 1 1   -3   33   23 o   24.914   2.0523   6.3176   0.7162   5.6955   1.4899   6.8936   1.3793   23.700   3.1432   26.127   2.6396 -2.426928 4.104574 
1 1 1   -3   33   24 o   10.184   2.9882   0.2996   0.7066   0.1413   1.3517   0.4731   1.4807   9.6800   4.0810   10.687   4.3661 -1.007094 5.976446 
1 1 1   -3   33   25 o   23.391   2.9166   6.0905   0.8736   7.6861   1.5514   4.0335   1.9999   27.517   2.8189   19.265   5.1068 8.252302 5.833132 
1 1 1   -3   33   26 o   32.998   2.2710   11.191   0.9923   11.388   1.6558   10.896   2.4760   33.516   2.4702   32.481   3.8116 1.035027 4.542015 
1 1 1   -3   33   27 o   30.889   2.0024   9.5959   0.8512   8.6600   1.4623   10.899   2.0367   29.185   2.5052   32.593   3.1245 -3.408289 4.004803 
1 1 1   -3   33   28 o   26.861   2.4374   7.4889   0.9167   7.8397   1.7295   7.0932   1.9507   27.610   3.1320   26.111   3.7354 1.499180 4.874719 
1 1 1   -3   33   29 f   10.179   2.9759   0.2329   0.7247   0.9677   1.2319  -0.8172   1.7603   10.906   4.1234   9.4533   4.2921 1.452242 5.951829 
1 1 1   -3   33   30 f   11.557   3.3206   0.7865   0.8211   0.6728   1.3947   0.9492   1.9968   10.620   4.2756   12.495   5.0817 -1.874801 6.641112 
1 1 1   -3   33   31 o   35.558   2.0037   13.143   0.9991   11.121   1.9814   15.200   2.0152   32.700   3.0297   38.416   2.6229 -5.715832 4.007309 
1 1 1   -3   33   32 o   20.811   3.4979   5.0060   0.9833   5.4282   1.5852   4.3162   2.5897   22.647   3.4997   18.974   6.0575 3.673237 6.995810 
1 1 1   -3   33   33 o   12.166   3.5450   0.8214   0.9067   0.0000   1.4285   2.2487   2.4822   9.3614   4.0762   14.970   5.8012 -5.608676 7.090096 
1 1 1   -3   33   34 o   11.995   3.4200   1.0326   0.9085   1.5514   1.6282   0.3779   2.0552   12.592   4.7464   11.399   4.9251 1.192816 6.839974 
1 1 1   -3   33   35 o   37.881   2.3505   15.250   1.1994   14.279   2.0060   16.693   2.9829   36.848   2.7220   38.914   3.8327 -2.066227 4.700973 
1 1 1   -3   33   36 o   14.414   3.8804   2.2011   1.1578   3.1703   2.0183   0.8970   2.7156   15.939   5.3559   12.890   5.6164 3.049837 7.760774 
1 1 1   -3   33   37 o   30.422   2.6822   10.356   1.0640   10.202   1.7418   10.598   2.7341   30.890   2.8194   29.954   4.5638 0.9364738 5.364437 
1 1 1   -3   34    1 o  279.342   3.0292  781.826   16.924  781.826   16.924  ?   ?   279.342   3.0292  ?   ?       ?      ? 
1 1 1   -3   34    2 o   42.568   1.0861   18.125   0.9247   18.125   0.9247  ?   ?    42.568   1.0861  ?   ?       ?      ? 
1 1 1   -3   34    3 o   77.095   1.2054   59.455   1.8586   59.455   1.8586  ?   ?    77.095   1.2054  ?   ?       ?      ? 
1 1 1   -3   34    4 o   82.813   1.3299   68.607   2.2026   68.607   2.2026  ?   ?    82.813   1.3299  ?   ?       ?      ? 
1 1 1   -3   34    5 o   83.352   1.3844   69.761   1.5968   71.452   2.8754   67.648   3.5912   84.500   1.7014   82.203   2.1843 2.297653 2.768773 
1 1 1   -3   34    6 o  171.681   2.2612  292.446   5.2885  276.756   8.9917  314.852   12.841  166.210   2.7049  177.153   3.6243 -10.94356 4.522377 
1 1 1   -3   34    7 o   64.499   1.1925   40.526   0.9824   37.506   1.5268   45.976   2.7556   61.230   1.2468   67.768   2.0331 -6.538792 2.384925 
1 1 1   -3   34    8 o   98.669   1.7932   94.642   2.3519   83.905   3.7908  112.192   6.1962   91.545   2.0705  105.794   2.9284 -14.24892 3.586455 
1 1 1   -3   34    9 o   98.256   1.7300   96.315   2.1338   95.287   3.3239   98.156   5.9597   97.573   1.7033   98.939   3.0118 -1.366356 3.460077 
1 1 1   -3   34   10 o  115.045   2.0895  129.496   3.2369  115.504   5.3238  151.198   8.2575  107.362   2.4794  122.729   3.3641 -15.36700 4.179076 
1 1 1   -3   34   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   34   12 f   53.339   1.4500   27.504   0.9182   25.620   1.3455   31.549   2.8907   50.596   1.3297   56.083   2.5772 -5.486874 2.900015 
1 1 1   -3   34   13 o   86.976   1.7096   75.405   1.7783   74.465   2.6634   77.295   5.3514   86.241   1.5442   87.710   3.0506 -1.469398 3.419171 
1 1 1   -3   34   14 o  112.417   1.8472  120.183   2.4238  108.607   3.4867  146.577   7.9503  104.133   1.6742  120.702   3.2934 -16.56892 3.694477 
1 1 1   -3   34   15 o   64.604   1.6734   40.780   1.2178   39.036   1.7388   44.857   4.0643   62.438   1.3924   66.769   3.0435 -4.330830 3.346894 
1 1 1   -3   34   16 o   25.849   2.4479   6.2926   0.7290   5.5572   1.0353   8.0425   2.4637   23.533   2.1996   28.165   4.3738 -4.632343 4.895736 
1 1 1   -3   34   17 o   45.929   2.0036   23.277   0.9225   25.934   1.3117   16.979   3.1089   50.891   1.2888   40.967   3.7943 9.923897 4.007239 
1 1 1   -3   34   18 o   15.967   3.0435   2.6261   0.6851   3.1242   1.0291   1.6343   2.0490   17.608   2.9224   14.326   5.3397 3.281168 6.087056 
1 1 1   -3   34   19 o   48.001   1.5963   24.493   0.9294   27.857   1.4868   18.884   2.4791   52.726   1.4100   43.276   2.8643 9.450962 3.192546 
1 1 1   -3   34   20 o   20.513   3.1686   4.3972   0.7772   4.4698   1.1489   4.2455   2.4023   21.053   2.7287   19.974   5.7197 1.079254 6.337274 
1 1 1   -3   34   21 o   34.160   1.9196   11.912   0.8855   12.638   1.5421   10.933   2.0797   35.451   2.1751   32.870   3.1636 2.580353 3.839150 
1 1 1   -3   34   22 o   63.970   1.3884   41.262   1.2502   43.997   2.4361   38.378   2.5682   66.175   1.8407   61.765   2.0790 4.409637 2.776739 
1 1 1   -3   34   23 o   46.306   1.5210   21.618   0.9926   19.111   1.9446   24.232   2.0275   43.548   2.2327   49.064   2.0662 -5.515759 3.042040 
1 1 1   -3   34   24 o   12.655   3.1597   1.1929   0.7861   2.3900   1.4346  -0.2580   1.7388   15.054   4.4557   10.256   4.4813 4.797929 6.319478 
1 1 1   -3   34   25 f   35.403   1.9180   12.576   0.9359   11.560   1.6189   13.968   2.2180   33.790   2.3956   37.015   2.9960 -3.225262 3.836031 
1 1 1   -3   34   26 o   30.745   2.4123   10.136   0.9702   12.098   1.7172   7.5878   2.2303   34.515   2.4877   26.975   4.1339 7.539934 4.824681 
1 1 1   -3   34   27 o   16.640   3.0645   2.9497   0.8472   4.5681   1.3548   0.2488   2.2610   21.068   3.2152   12.211   5.2180 8.856635 6.129042 
1 1 1   -3   34   28 o   39.988   1.9978   16.195   1.0845   15.182   1.8309   17.667   2.6604   38.620   2.3704   41.356   3.2164 -2.736462 3.995517 
1 1 1   -3   34   29 o   11.711   3.0779   1.1942   0.6636   1.1366   1.1366   1.2749   1.5944   11.104   3.9978   12.317   4.6809 -1.212158 6.155806 
1 1 1   -3   34   30 f   24.242   3.1229   6.2800   0.9609   5.7016   1.5268   7.2622   2.5928   23.360   3.2679   25.123   5.3226 -1.763042 6.245712 
1 1 1   -3   34   31 o   18.431   3.3707   3.9516   0.9448   5.1210   1.5360   2.0828   2.4545   21.998   3.4913   14.865   5.7670 7.133147 6.741488 
1 1 1   -3   34   32 o   11.602   3.4811   0.5729   0.8384   0.1014   1.2349   1.5698   2.6112   8.9712   3.8457   14.234   5.8037 -5.262541 6.962219 
1 1 1   -3   34   33 o   24.860   2.7993   6.8373   0.9213   6.9120   1.6067   6.7369   2.1596   25.546   3.1446   24.174   4.6320 1.372320 5.598546 
1 1 1   -3   34   34 o   16.043   3.6502   3.1074   0.9441   3.3669   1.6404   2.7556   2.2241   16.773   4.7022   15.313   5.5845 1.460100 7.300478 
1 1 1   -3   34   35 o   25.645   2.8116   7.5939   0.9388   9.0900   1.7326   5.8245   2.0490   29.229   2.9639   22.061   4.7788 7.167736 5.623275 
1 1 1   -3   34   36 o   8.7843   2.9091  -1.9592   0.9056   0.4946   2.0552  -3.8922   1.6189   11.297   4.9038   6.2712   3.1312 5.026200 5.818199 
1 1 1   -3   35    1 o   78.235   1.3684   61.237   2.1412   61.237   2.1412  ?   ?    78.235   1.3684  ?   ?       ?      ? 
1 1 1   -3   35    2 o   96.095   1.2180   92.378   2.3409   92.378   2.3409  ?   ?    96.095   1.2180  ?   ?       ?      ? 
1 1 1   -3   35    3 o   69.593   1.1411   48.448   1.5882   48.448   1.5882  ?   ?    69.593   1.1411  ?   ?       ?      ? 
1 1 1   -3   35    4 o   31.769   1.3586   10.098   0.8632   10.098   0.8632  ?   ?    31.769   1.3586  ?   ?       ?      ? 
1 1 1   -3   35    5 o   71.541   1.4003   50.423   1.3882   44.415   2.4146   58.549   3.2655   66.614   1.8124   76.468   2.1352 -9.854576 2.800699 
1 1 1   -3   35    6 o   82.188   1.5104   67.974   1.5488   68.816   2.4177   66.472   4.3100   82.929   1.4577   81.446   2.6459 1.483170 3.020882 
1 1 1   -3   35    7 o   89.753   1.5278   81.928   1.7280   85.368   2.7494   76.109   4.6510   92.362   1.4884   87.143   2.6686 5.219757 3.055620 
1 1 1   -3   35    8 o   83.065   1.6605   69.065   2.7587   69.065   2.7587  ?   ?    83.065   1.6605  ?   ?       ?      ? 
1 1 1   -3   35    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   35   10 o  107.004   1.6960  112.448   2.2793  106.580   3.5082  123.331   6.5065  103.170   1.7002  110.839   2.9351 -7.668564 3.392000 
1 1 1   -3   35   11 o   73.307   1.4034   53.448   1.2944   52.427   2.0152   55.281   3.6188   72.372   1.3923   74.242   2.4372 -1.870331 2.806826 
1 1 1   -3   35   12 o  118.565   1.8414  137.152   2.5784  129.838   3.7816  152.826   8.1039  113.863   1.6606  123.268   3.2871 -9.405350 3.682762 
1 1 1   -3   35   13 f  105.146   1.9166  109.302   2.4544  105.529   3.7018  116.727   7.2837  102.626   1.8035  107.667   3.3825 -5.040657 3.833292 
1 1 1   -3   35   14 o   29.452   2.2430   8.7105   0.7164   8.6753   1.0138   8.7951   2.4422   29.423   1.7227   29.481   4.1421 -0.5719948E-01 4.486061 
1 1 1   -3   35   15 o   78.729   1.7280   61.671   1.5430   60.712   2.2303   63.824   5.0074   77.859   1.4323   79.600   3.1453 -1.740776 3.456080 
1 1 1   -3   35   16 o   37.410   2.1066   14.639   0.8563   15.464   1.2380   12.789   2.7771   39.284   1.5757   35.536   3.9074 3.748264 4.213181 
1 1 1   -3   35   17 o   35.478   1.8637   12.883   0.7395   13.234   1.0752   12.110   2.3685   36.342   1.4793   34.614   3.4213 1.728294 3.727409 
1 1 1   -3   35   18 o   16.311   3.1743   2.7189   0.7544   3.5942   1.0752   0.6605   2.5283   18.880   2.8474   13.742   5.6742 5.138607 6.348606 
1 1 1   -3   35   19 o   37.543   1.9853   14.756   0.8622   15.784   1.2995   12.730   2.5620   39.668   1.6379   35.417   3.6170 4.251457 3.970535 
1 1 1   -3   35   20 o   32.214   2.5540   11.367   0.8891   12.721   1.3148   8.5371   2.7464   35.595   1.8469   28.833   4.7625 6.761524 5.108073 
1 1 1   -3   35   21 o   18.838   3.5725   3.5400   0.8256   3.1918   1.1766   4.3592   2.7679   17.421   3.5000   20.254   6.2290 -2.832693 7.144989 
1 1 1   -3   35   22 o   41.575   1.5739   17.303   0.9148   16.162   1.6527   18.718   2.0490   40.072   2.0622   43.079   2.3782 -3.006611 3.147802 
1 1 1   -3   35   23 o   75.081   1.4348   56.893   1.4750   57.492   2.5835   56.095   3.4376   75.624   1.7082   74.538   2.3059 1.085922 2.869666 
1 1 1   -3   35   24 o   19.748   2.9957   3.8767   0.8243   1.9661   1.3578   6.8291   2.0982   13.807   4.3841   25.689   4.0839 -11.88175 5.991483 
1 1 1   -3   35   25 o   9.9894   2.8615  -0.1494   0.7146   1.4684   1.4623  -1.6957   1.3978   12.656   4.5367   7.3225   3.4888 5.333786 5.723003 
1 1 1   -3   35   26 f   14.155   3.3674   1.8987   0.8235   0.8878   1.5114   3.1089   1.8094   11.440   4.5050   16.869   5.0063 -5.429565 6.734860 
1 1 1   -3   35   27 o   25.270   2.2469   6.5846   0.7764   6.5925   1.3548   6.5741   1.8186   25.400   2.6668   25.140   3.6170 0.2600956 4.493855 
1 1 1   -3   35   28 o   27.496   2.6737   8.1823   0.9694   9.3819   1.7756   6.7400   2.1350   30.184   2.9414   24.809   4.4656 5.374102 5.347300 
1 1 1   -3   35   29 o   14.786   3.1776   2.2409   0.8240   3.4990   1.3517   0.2765   2.1105   17.861   3.8920   11.712   5.0241 6.149642 6.355204 
1 1 1   -3   35   30 o   9.5701   2.9367  -0.0005   0.7320   0.0307   1.5759  -0.0276   1.3670   9.9288   4.3017   9.2115   3.9989 0.7172890 5.873312 
1 1 1   -3   35   31 o   25.580   3.2330   7.2440   1.0767   7.0687   1.8002   7.5049   2.6788   25.856   3.4812   25.305   5.4489 0.5511093 6.466054 
1 1 1   -3   35   32 o   30.901   2.3572   10.316   0.9749   11.185   1.7019   9.1515   2.2825   32.816   2.5931   28.987   3.9371 3.828646 4.714307 
1 1 1   -3   35   33 o   12.429   3.5962   0.6839   0.9732  -0.7649   1.5636   3.0720   2.5774   8.6671   3.9693   16.191   5.9978 -7.524269 7.192334 
1 1 1   -3   35   34 o   9.5633   3.0069  -0.3270   0.8368   0.3779   1.5852  -1.1151   1.7725   10.267   4.3775   8.8600   4.1234 1.406743 6.013712 
1 1 1   -3   35   35 o   10.532   3.3206  -0.0129   0.9792   0.2120   1.6835  -0.3256   2.3409   10.144   4.4209   10.920   4.9560 -0.7768173 6.641249 
1 1 1   -3   35   36 o   9.8034   3.2395  -1.2268   1.1134  -2.0490   2.1258  -0.3226   2.3378   8.8125   4.2238   10.794   4.9130 -1.981881 6.479088 
1 1 1   -3   36    1 o   30.994   1.4421   9.6123   0.8940   9.6123   0.8940  ?   ?    30.994   1.4421  ?   ?       ?      ? 
1 1 1   -3   36    2 o  136.303   1.5326  185.920   4.1779  185.920   4.1779  ?   ?   136.303   1.5326  ?   ?       ?      ? 
1 1 1   -3   36    3 o   54.742   1.2767   29.983   1.3978   29.983   1.3978  ?   ?    54.742   1.2767  ?   ?       ?      ? 
1 1 1   -3   36    4 o   92.605   1.9224   85.862   3.5604   85.862   3.5604  ?   ?    92.605   1.9224  ?   ?       ?      ? 
1 1 1   -3   36    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   36    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   36    7 o   89.382   1.6184   80.239   1.8976   80.827   3.1119   79.319   4.8630   89.846   1.7318   88.919   2.7345 0.9275665 3.236772 
1 1 1   -3   36    8 o  138.057   2.1139  183.628   3.4152  169.878   4.9490  214.244   11.019  130.228   1.9001  145.887   3.7766 -15.65889 4.227710 
1 1 1   -3   36    9 o   75.232   1.4419   57.108   1.3794   58.224   2.1965   55.225   3.7079   76.265   1.4400   74.199   2.4986 2.066399 2.883893 
1 1 1   -3   36   10 o   66.655   1.4172   43.102   1.1683   39.881   1.7633   49.425   3.4621   63.119   1.3968   70.191   2.4662 -7.071899 2.834346 
1 1 1   -3   36   11 o   16.557   2.9566   2.7343   0.5917   2.7279   0.8387   2.7494   2.0091   16.485   2.5436   16.629   5.3381 -0.1433315 5.913187 
1 1 1   -3   36   12 o   73.336   1.5151   54.672   1.3318   56.199   2.0244   51.736   3.8922   74.920   1.3511   71.751   2.7123 3.169357 3.030185 
1 1 1   -3   36   13 o   46.924   1.7202   22.686   0.9548   23.857   1.4500   20.429   2.7955   48.805   1.4855   45.043   3.1032 3.762177 3.440391 
1 1 1   -3   36   14 o  108.450   1.9252  119.325   2.3923  121.141   3.5144  115.452   7.4926  109.956   1.5981  106.944   3.5030 3.011780 3.850343 
1 1 1   -3   36   15 o   8.6224   2.7777  -0.4904   0.5945  -0.1382   0.8325  -1.3701   2.0797   7.1720   3.1172   10.073   4.5983 -2.900703 5.555306 
1 1 1   -3   36   16 o   12.046   3.4176   0.6292   0.7015   0.0645   0.9769   2.0675   2.4883   8.2141   3.4665   15.879   5.8910 -7.664498 6.835251 
1 1 1   -3   36   17 o   62.229   1.6790   39.665   1.2025   40.950   1.7818   36.999   3.6987   63.927   1.3936   60.532   3.0552 3.395184 3.357987 
1 1 1   -3   36   18 o   33.825   2.0435   10.815   0.8350   9.3512   1.2196   13.993   2.6481   30.510   1.9986   37.139   3.5651 -6.628710 4.087092 
1 1 1   -3   36   19 o   69.469   1.7315   48.455   1.4003   48.184   2.0644   49.026   4.3530   69.323   1.4890   69.614   3.1265 -0.2906265 3.462984 
1 1 1   -3   36   20 o   50.855   2.0214   25.591   1.1609   24.687   1.6650   27.673   3.8339   49.589   1.6788   52.121   3.6778 -2.531551 4.042893 
1 1 1   -3   36   21 o   41.982   2.0695   17.181   1.0317   15.901   1.5114   19.934   3.2502   39.767   1.9003   44.198   3.6769 -4.430580 4.138918 
1 1 1   -3   36   22 o   22.490   3.5375   4.5844   0.8150   3.6311   1.0752   7.5694   3.3669   18.919   2.8415   26.061   6.4793 -7.141356 7.074956 
1 1 1   -3   36   23 o   18.158   3.3322   3.5460   0.9046   5.3115   1.1981  -1.8954   3.6925   22.888   2.6173   13.428   6.1289 9.459358 6.664357 
1 1 1   -3   36   24 o   17.616   3.1699   3.3178   0.7759   2.8938   1.3517   3.8891   1.8217   16.373   4.1264   18.858   4.8131 -2.485043 6.339809 
1 1 1   -3   36   25 o   36.826   1.7248   13.134   0.8245   11.145   1.2810   16.724   2.3132   33.213   1.9285   40.438   2.8602 -7.224586 3.449616 
1 1 1   -3   36   26 o   33.184   2.0607   11.215   0.9550   8.7214   1.7572   14.183   2.0920   29.141   3.0150   37.227   2.8098 -8.085651 4.121305 
1 1 1   -3   36   27 o   14.925   3.5690   2.3131   0.8939   1.9630   1.6773   2.7126   1.9139   13.974   4.8735   15.877   5.2155 -1.903625 7.138090 
1 1 1   -3   36   28 o   35.037   2.1418   12.450   1.0415   10.193   1.8125   15.498   2.4484   31.435   2.8829   38.639   3.1683 -7.204405 4.283607 
1 1 1   -3   36   29 o   8.3943   2.6142  -0.2199   0.6047  -0.0246   1.1428  -0.4393   1.2841   8.4808   3.6686   8.3077   3.7252 0.1730776 5.228329 
1 1 1   -3   36   30 o   44.502   2.0756   20.427   1.2738   19.108   2.2180   22.207   2.9921   43.033   2.5771   45.972   3.2543 -2.939415 4.151107 
1 1 1   -3   36   31 o   21.086   3.1073   5.0862   0.9023   6.0242   1.6835   4.0028   1.9446   23.754   3.5436   18.419   5.1053 5.334890 6.214548 
1 1 1   -3   36   32 o   15.093   3.4003   2.2997   0.9897   4.1718   1.7080  -0.2796   2.3531   18.927   4.5595   11.259   5.0457 7.668800 6.800585 
1 1 1   -3   36   33 o   14.063   3.6022   2.1768   0.9184   2.4576   1.5114   1.7418   2.3409   14.476   4.6283   13.650   5.5211 0.8259687 7.204452 
1 1 1   -3   36   34 o   33.439   2.9056   12.114   1.3216   9.0655   2.1780   16.819   3.3608   28.573   3.8114   38.305   4.3868 -9.732611 5.811252 
1 1 1   -3   36   35 o   11.991   3.5393   1.0524   0.9696   0.6451   1.6742   1.6128   2.3040   10.754   4.5383   13.228   5.4323 -2.474281 7.078568 
1 1 1   -3   37    1 o  104.430   2.3239  109.305   4.8538  109.305   4.8538  ?   ?   104.430   2.3239  ?   ?       ?      ? 
1 1 1   -3   37    2 o  127.415   1.5406  162.512   3.9260  162.512   3.9260  ?   ?   127.415   1.5406  ?   ?       ?      ? 
1 1 1   -3   37    3 o   70.457   1.2034   49.674   1.6957   49.674   1.6957  ?   ?    70.457   1.2034  ?   ?       ?      ? 
1 1 1   -3   37    4 o   33.771   1.2144   11.412   0.8202   11.412   0.8202  ?   ?    33.771   1.2144  ?   ?       ?      ? 
1 1 1   -3   37    5 o   7.7242   2.8736   0.4547   0.5929   0.4547   0.5929  ?   ?    7.7242   2.8736  ?   ?       ?      ? 
1 1 1   -3   37    6 o   48.107   1.1599   22.380   0.7297   19.842   1.1520   26.766   1.9907   44.526   1.2936   51.689   1.9256 -7.162849 2.319796 
1 1 1   -3   37    7 o   72.851   1.4259   52.365   1.3437   49.889   2.1320   56.586   3.6342   70.591   1.5101   75.111   2.4192 -4.519890 2.851829 
1 1 1   -3   37    8 o   96.599   1.6044   91.908   2.1000   84.081   3.5082  103.582   5.2316   91.605   1.9149  101.593   2.5748 -9.988251 3.208787 
1 1 1   -3   37    9 o   75.798   1.5067   57.669   1.4446   57.836   2.2764   57.379   3.9537   76.000   1.4976   75.596   2.6150 0.4039078 3.013470 
1 1 1   -3   37   10 o   46.105   1.4353   21.007   0.8095   20.330   1.2257   22.324   2.3839   45.062   1.3601   47.149   2.5280 -2.086861 2.870672 
1 1 1   -3   37   11 o   25.658   2.5826   7.4569   0.7065   8.7460   1.0783   5.0074   2.0490   29.539   1.8252   21.777   4.8319 7.761303 5.165168 
1 1 1   -3   37   12 o   57.850   1.5475   31.323   1.0613   27.203   1.5299   40.655   3.4652   52.114   1.4678   63.586   2.7248 -11.47152 3.095013 
1 1 1   -3   37   13 o   24.281   2.6256   5.7741   0.7246   5.2593   1.0506   6.9181   2.3347   22.884   2.2956   25.679   4.7228 -2.795063 5.251142 
1 1 1   -3   37   14 o   49.683   1.7197   24.082   0.9874   22.828   1.4285   26.889   3.1979   47.731   1.4964   51.634   3.0967 -3.903137 3.439329 
1 1 1   -3   37   15 o   45.669   1.7624   21.750   0.9557   23.387   1.4684   18.699   2.7371   48.306   1.5199   43.032   3.1804 5.274002 3.524877 
1 1 1   -3   37   16 o   63.255   1.7589   39.613   1.2175   38.646   1.7203   41.954   4.1656   62.101   1.3851   64.409   3.2337 -2.307590 3.517889 
1 1 1   -3   37   17 o   48.322   1.9587   23.520   1.0074   23.473   1.4131   23.636   3.5082   48.390   1.4601   48.254   3.6352 0.1362076 3.917446 
1 1 1   -3   37   18 o   55.070   1.7839   31.568   1.1298   33.433   1.6896   27.805   3.4099   57.746   1.4630   52.394   3.2541 5.351868 3.567845 
1 1 1   -3   37   19 o   83.045   1.7955   70.672   1.8478   73.424   2.8969   65.824   5.1026   85.517   1.6937   80.573   3.1665 4.944916 3.590991 
1 1 1   -3   37   20 o   36.609   2.2879   13.267   0.9976   12.583   1.4746   14.696   3.0843   35.356   2.0853   37.862   4.0731 -2.506210 4.575837 
1 1 1   -3   37   21 o   63.653   1.9261   41.957   1.4705   43.945   2.2548   38.231   4.2271   66.120   1.7051   61.185   3.4543 4.935120 3.852250 
1 1 1   -3   37   22 o   28.102   3.4320   8.9978   0.9696   9.8212   1.3763   7.0349   3.2809   31.186   2.2065   25.017   6.4996 6.169657 6.863954 
1 1 1   -3   37   23 o   10.533   3.1686  -0.6004   0.8649   1.0414   1.2165  -4.6387   2.9921   11.140   4.1218   9.9258   4.8135 1.214544 6.337133 
1 1 1   -3   37   24 o   15.458   4.2140   1.8526   0.9254   1.5176   1.2012   2.9768   4.0305   12.323   4.1318   18.592   7.3456 -6.269557 8.427921 
1 1 1   -3   37   25 o   23.075   2.9730   6.2694   0.7256   7.1946   1.0598   4.2609   2.3009   26.670   1.9869   19.479   5.6042 7.191460 5.945994 
1 1 1   -3   37   26 o   15.189   3.1539   2.3025   0.8505   3.8369   1.3701  -0.2089   2.2426   18.859   3.7657   11.518   5.0604 7.341383 6.307803 
1 1 1   -3   37   27 o   32.322   2.4429   11.187   1.0315   12.383   1.7572   9.4863   2.4975   34.786   2.5257   29.859   4.1822 4.927198 4.885730 
1 1 1   -3   37   28 o   35.764   2.3014   13.084   1.1177   11.655   1.8678   15.213   2.7832   33.593   2.7800   37.935   3.6684 -4.341850 4.602781 
1 1 1   -3   37   29 f   18.549   3.0936   3.8134   0.7742   3.3853   1.3117   4.4298   1.8893   17.484   3.8550   19.614   4.8395 -2.130821 6.187231 
1 1 1   -3   37   30 o   25.058   2.6454   6.5077   0.9071   5.2101   1.5176   8.4357   2.2548   22.186   3.4201   27.929   4.0367 -5.742777 5.290759 
1 1 1   -3   37   31 o   40.064   2.2373   16.713   1.2455   14.113   2.1780   20.186   2.9092   36.618   2.9740   43.509   3.3432 -6.890915 4.474542 
1 1 1   -3   37   32 o   11.014   3.2084  -0.4330   0.9769  -3.3239   2.0337   2.2395   1.8801   7.8511   3.8443   14.176   5.1379 -6.325114 6.416896 
1 1 1   -3   37   33 o   25.444   3.4143   7.6691   1.0052   7.8551   1.5145   7.3021   2.9891   27.311   2.7727   23.577   6.2403 3.733522 6.828577 
1 1 1   -3   37   34 o   22.778   3.2951   6.2071   1.0230   6.4420   2.1473   5.9935   1.9538   23.073   4.8111   22.483   4.5039 0.5900517 6.590260 
1 1 1   -3   37   35 o   36.684   2.4686   14.452   1.1836   12.684   1.8770   17.470   3.2041   34.469   2.7227   38.898   4.1186 -4.428673 4.937205 
1 1 1   -3   38    1 o  100.768   1.3277  101.634   2.6757  101.634   2.6757  ?   ?   100.768   1.3277  ?   ?       ?      ? 
1 1 1   -3   38    2 o   58.721   1.1326   34.505   1.3302   34.505   1.3302  ?   ?    58.721   1.1326  ?   ?       ?      ? 
1 1 1   -3   38    3 o  105.792   1.4461  112.042   3.0597  112.042   3.0597  ?   ?   105.792   1.4461  ?   ?       ?      ? 
1 1 1   -3   38    4 o   52.987   1.1740   28.096   1.2442   28.096   1.2442  ?   ?    52.987   1.1740  ?   ?       ?      ? 
1 1 1   -3   38    5 o   91.455   1.2462   83.712   2.2794   83.712   2.2794  ?   ?    91.455   1.2462  ?   ?       ?      ? 
1 1 1   -3   38    6 o   69.711   1.4448   48.461   1.2251   47.905   1.8586   49.536   3.5942   69.176   1.3433   70.246   2.5583 -1.070000 2.889550 
1 1 1   -3   38    7 o   55.514   1.4843   29.162   0.8928   26.809   1.2349   35.300   3.2225   51.754   1.1931   59.274   2.7183 -7.520214 2.968613 
1 1 1   -3   38    8 o   34.372   1.6016   11.890   0.6956   11.981   1.0967   11.732   1.9016   34.583   1.5856   34.161   2.7832 0.4223633 3.203207 
1 1 1   -3   38    9 o   27.031   2.0309   6.9669   0.6553   6.2392   0.9554   8.5555   2.0859   24.946   1.9149   29.117   3.5820 -4.170794 4.061701 
1 1 1   -3   38   10 o   57.856   1.4318   33.984   0.9755   34.778   1.4623   32.391   2.9307   58.939   1.2405   56.773   2.5811 2.166367 2.863684 
1 1 1   -3   38   11 o   90.081   1.6104   79.882   1.7423   76.649   2.5958   86.480   5.2992   87.472   1.4838   92.690   2.8586 -5.217590 3.220732 
1 1 1   -3   38   12 o   59.942   1.5488   36.692   1.1023   37.936   1.6681   34.268   3.2502   61.543   1.3552   58.342   2.7855 3.201359 3.097658 
1 1 1   -3   38   13 o   85.058   1.7171   72.361   1.6415   71.747   2.3654   73.756   5.3637   84.626   1.3976   85.490   3.1371 -0.8633499 3.434287 
1 1 1   -3   38   14 o   40.891   1.9590   17.375   0.8482   18.106   1.2042   15.633   2.8692   42.508   1.4165   39.273   3.6529 3.235081 3.917954 
1 1 1   -3   38   15 o   61.075   1.6884   37.422   1.1954   37.211   1.7572   37.872   3.7386   60.930   1.4420   61.221   3.0534 -0.2909317 3.376751 
1 1 1   -3   38   16 o   8.8032   2.9092  -1.2145   0.7181  -1.6466   1.0721  -0.3379   2.1750   6.1058   2.9442   11.501   5.0186 -5.394894 5.818449 
1 1 1   -3   38   17 o   37.729   2.3163   15.238   0.8827   16.269   1.2380   12.675   3.0751   40.275   1.5369   35.182   4.3703 5.093670 4.632645 
1 1 1   -3   38   18 f   22.586   3.4585   5.7706   0.8566   6.4481   1.2042   4.1011   2.9676   25.292   2.3806   19.879   6.4944 5.412857 6.916999 
1 1 1   -3   38   19 o   75.432   1.8440   57.158   1.6405   56.512   2.4361   58.488   5.0227   75.023   1.6236   75.841   3.3113 -0.8179779 3.687953 
1 1 1   -3   38   20 o   36.076   2.2511   12.652   0.9534   11.563   1.3824   15.071   3.0720   33.878   2.0402   38.273   4.0133 -4.394794 4.502101 
1 1 1   -3   38   21 o   35.581   2.5091   13.536   0.9204   14.291   1.2995   11.704   3.1549   37.691   1.7238   33.472   4.7128 4.219124 5.018222 
1 1 1   -3   38   22 o   18.048   3.6263   3.2362   0.7483   3.2532   0.9738   3.1795   3.2317   17.884   2.7226   18.213   6.7222 -0.3287888 7.252659 
1 1 1   -3   38   23 o   30.450   3.5112   10.592   1.0597   11.382   1.4991   8.6876   3.6157   33.511   2.2368   27.388   6.6566 6.122869 7.022336 
1 1 1   -3   38   24 o   51.991   2.1760   27.192   1.2384   26.349   1.7510   29.230   4.2301   51.116   1.7128   52.866   4.0008 -1.749382 4.352050 
1 1 1   -3   38   25 o   26.330   3.5067   7.7969   0.9947   8.1316   1.4316   7.0349   3.2594   28.225   2.5360   24.435   6.5388 3.789122 7.013356 
1 1 1   -3   38   26 o   17.084   3.9227   2.9644   1.0308   3.6864   1.4070   0.9861   3.8554   18.376   3.9420   15.792   6.7831 2.584005 7.845348 
1 1 1   -3   38   27 f   15.910   3.5964   2.7054   0.8701   2.0675   1.4254   3.7048   2.2333   13.873   4.5007   17.947   5.6107 -4.074817 7.192794 
1 1 1   -3   38   28 o   10.407   3.2502  -0.1639   0.9043   0.1935   1.4899  -0.7158   2.3009   9.9288   4.2390   10.884   4.9281 -0.9553232 6.500453 
1 1 1   -3   38   29 o   13.433   3.7532   1.3576   1.0341   0.4608   1.7756   2.6081   2.4760   11.088   4.6761   15.779   5.8720 -4.691287 7.506381 
1 1 1   -3   38   30 o   28.379   2.7442   8.4978   0.9687   7.8520   1.4807   9.7198   2.8017   27.452   2.6969   29.306   4.7800 -1.854309 5.488319 
1 1 1   -3   38   31 o   14.714   3.8094   2.3672   1.0431   1.7818   1.9968   3.0075   2.1842   13.479   5.2073   15.948   5.5614 -2.469324 7.618777 
1 1 1   -3   38   32 o   19.182   4.0206   4.6878   1.1797   5.0995   2.1043   4.1626   2.6849   20.414   5.1509   17.949   6.1749 2.465246 8.041241 
1 1 1   -3   38   33 o   11.738   3.1163   0.0834   0.9124   3.1949   1.8155  -3.0597   1.8340   16.075   5.0655   7.4001   3.6314 8.674982 6.232622 
1 1 1   -3   38   34 o   21.079   3.7325   5.8734   1.2265   7.7783   2.1473   3.3362   2.8600   26.083   4.1163   16.074   6.2275 10.00970 7.464918 
1 1 1   -3   39    1 o  110.468   1.4725  122.201   3.2532  122.201   3.2532  ?   ?   110.468   1.4725  ?   ?       ?      ? 
1 1 1   -3   39    2 o   70.215   1.2141   49.349   1.7050   49.349   1.7050  ?   ?    70.215   1.2141  ?   ?       ?      ? 
1 1 1   -3   39    3 o   45.095   1.0900   20.352   0.9830   20.352   0.9830  ?   ?    45.095   1.0900  ?   ?       ?      ? 
1 1 1   -3   39    4 o   51.657   1.1329   26.708   1.1704   26.708   1.1704  ?   ?    51.657   1.1329  ?   ?       ?      ? 
1 1 1   -3   39    5 o   30.832   1.2853   9.5170   0.7926   9.5170   0.7926  ?   ?    30.832   1.2853  ?   ?       ?      ? 
1 1 1   -3   39    6 o   19.054   2.6503   3.7224   0.5650   3.7018   0.8141   3.7693   1.8463   19.209   2.1190   18.898   4.8586 0.3108826 5.300576 
1 1 1   -3   39    7 o   32.743   1.7727   11.687   0.7046   14.337   1.1735   7.7046   1.7633   37.831   1.5510   27.654   3.1881 10.17649 3.545387 
1 1 1   -3   39    8 o   60.048   1.5291   35.467   1.0957   34.056   1.6251   38.388   3.3638   58.314   1.3934   61.782   2.7223 -3.468109 3.058203 
1 1 1   -3   39    9 o   23.064   2.1943   4.5261   0.6095   2.7494   0.8602   8.8474   2.0920   16.535   2.6010   29.593   3.5347 -13.05726 4.388521 
1 1 1   -3   39   10 o   78.919   1.5261   61.495   1.4565   59.323   2.1842   65.842   4.3715   76.954   1.4192   80.885   2.7023 -3.931122 3.052253 
1 1 1   -3   39   11 o   35.839   1.8402   13.034   0.7462   13.216   1.0875   12.635   2.3777   36.316   1.4973   35.362   3.3620 0.9541664 3.680341 
1 1 1   -3   39   12 o   41.790   1.7517   16.362   0.8413   14.402   1.1919   21.068   2.8600   37.903   1.5724   45.678   3.1306 -7.775101 3.503319 
1 1 1   -3   39   13 o   19.349   3.0979   3.5551   0.7307   2.5436   1.0721   5.7201   2.2948   15.541   3.5291   23.158   5.0926 -7.617164 6.195875 
1 1 1   -3   39   14 o   29.177   2.4710   8.7068   0.7770   8.8166   1.1028   8.4449   2.6296   29.634   1.8608   28.719   4.5783 0.9156303 4.941947 
1 1 1   -3   39   15 o   64.713   1.7042   42.972   1.3044   44.612   1.9722   39.770   3.8523   66.707   1.4783   62.719   3.0711 3.988113 3.408356 
1 1 1   -3   39   16 o   79.634   1.8002   63.438   1.6071   62.617   2.3101   65.317   5.2808   79.019   1.4618   80.248   3.2903 -1.228645 3.600370 
1 1 1   -3   39   17 o   71.067   1.9640   50.824   1.5278   50.470   2.1719   51.665   5.1517   70.923   1.5312   71.212   3.6172 -0.2888947 3.927935 
1 1 1   -3   39   18 o   48.100   2.1798   24.841   1.1197   26.895   1.6220   20.263   3.6157   51.761   1.5668   44.439   4.0682 7.322071 4.359538 
1 1 1   -3   39   19 o   14.984   2.9596   2.1065   0.7719   3.5451   1.1459  -0.8632   2.3654   18.669   3.0689   11.299   5.0614 7.370145 5.919116 
1 1 1   -3   39   20 o   21.302   3.3424   5.5278   0.8522   6.9059   1.2134   2.2764   2.8631   26.136   2.3214   16.468   6.2687 9.667368 6.684715 
1 1 1   -3   39   21 o   27.889   3.6832   8.1906   1.0407   7.9196   1.4285   8.9180   3.8339   27.931   2.5572   27.847   6.9083 0.8390045E-01 7.366411 
1 1 1   -3   39   22 o   40.244   2.7682   17.756   1.1341   18.985   1.6036   14.786   3.8738   43.373   1.8486   37.115   5.2186 6.257328 5.536335 
1 1 1   -3   39   23 o   46.419   2.7643   22.420   1.3132   22.355   1.8155   22.588   4.7462   47.032   1.9301   45.806   5.1808 1.225422 5.528623 
1 1 1   -3   39   24 o   23.197   3.7825   6.6243   1.0887   8.0609   1.5544   3.2655   3.6342   28.050   2.7708   18.344   7.0392 9.705822 7.564929 
1 1 1   -3   39   25 o   26.240   3.6922   7.7142   1.1535   7.8490   1.7480   7.4527   3.3915   27.532   3.1744   24.948   6.6672 2.583754 7.384361 
1 1 1   -3   39   26 o   17.168   3.8776   3.0512   1.0467   3.9567   1.4285   0.5683   3.9168   19.018   3.8898   15.318   6.7090 3.700645 7.755119 
1 1 1   -3   39   27 o   28.095   4.2806   8.8470   1.1867   8.3128   1.5790   10.463   4.7770   28.342   2.7856   27.848   8.0954 0.4936371 8.561243 
1 1 1   -3   39   28 o   33.446   2.4961   12.052   1.1378   13.692   2.0920   10.098   2.4945   36.296   2.8819   30.596   4.0764 5.699692 4.992244 
1 1 1   -3   39   29 f   12.807   3.4333   1.1426   0.9485   2.8140   1.8954  -0.5315   1.8985   15.650   5.1903   9.9632   4.4956 5.687068 6.866584 
1 1 1   -3   39   30 o   8.2213   2.7653  -1.9359   0.8675  -0.7526   1.3793  -3.9414   2.3378   8.1090   3.7197   8.3335   4.0928 -0.2244501 5.530564 
1 1 1   -3   39   31 o   15.832   3.8772   2.9723   1.0030   2.7617   1.5882   3.3331   2.7218   15.233   4.7254   16.432   6.1482 -1.199286 7.754352 
1 1 1   -3   39   32 f   8.7159   2.9267  -1.6912   0.9610  -2.0982   2.2026  -1.3763   1.7050   9.0787   4.3389   8.3530   3.9290 0.7256289 5.853474 
1 1 1   -3   39   33 o   14.245   3.8400   2.1070   1.0280   0.9462   1.6742   3.9537   2.6634   11.270   4.6299   17.219   6.1276 -5.949587 7.680082 
1 1 1   -3   40    1 o   32.943   1.2962   10.866   0.8540   10.866   0.8540  ?   ?    32.943   1.2962  ?   ?       ?      ? 
1 1 1   -3   40    2 o   43.138   1.1964   18.629   1.0322   18.629   1.0322  ?   ?    43.138   1.1964  ?   ?       ?      ? 
1 1 1   -3   40    3 o   62.504   1.1058   39.103   1.3824   39.103   1.3824  ?   ?    62.504   1.1058  ?   ?       ?      ? 
1 1 1   -3   40    4 o   15.600   2.1563   2.4422   0.6728   2.4422   0.6728  ?   ?    15.600   2.1563  ?   ?       ?      ? 
1 1 1   -3   40    5 o   30.350   1.3715   9.2252   0.8325   9.2252   0.8325  ?   ?    30.350   1.3715  ?   ?       ?      ? 
1 1 1   -3   40    6 o   29.014   1.4294   8.4326   0.8294   8.4326   0.8294  ?   ?    29.014   1.4294  ?   ?       ?      ? 
1 1 1   -3   40    7 o   31.104   1.8316   9.8505   0.6831   10.104   1.0383   9.3634   1.9968   31.750   1.6352   30.459   3.2779 1.291212 3.663114 
1 1 1   -3   40    8 o   52.268   1.4776   28.110   0.9375   29.679   1.4531   25.258   2.6419   54.434   1.3347   50.101   2.6366 4.333492 2.955166 
1 1 1   -3   40    9 o   57.850   1.4045   32.956   1.0344   31.233   1.6128   36.038   2.8846   55.832   1.4443   59.868   2.4091 -4.036396 2.808920 
1 1 1   -3   40   10 o   32.115   1.9967   10.397   0.6573   10.399   0.9062   10.393   2.3931   32.215   1.4065   32.015   3.7375 0.2004395 3.993378 
1 1 1   -3   40   11 o   33.395   1.9315   11.075   0.7636   10.755   1.1305   11.741   2.3531   32.742   1.7263   34.047   3.4557 -1.304665 3.862948 
1 1 1   -3   40   12 o   11.568   3.2663   0.7561   0.7113   0.6451   1.0691   0.9769   2.1258   9.8563   3.8097   13.279   5.3067 -3.423147 6.532574 
1 1 1   -3   40   13 o   47.694   1.9189   23.669   1.0265   24.899   1.5084   21.049   3.2133   49.833   1.5134   45.555   3.5268 4.277546 3.837814 
1 1 1   -3   40   14 o   29.771   2.4312   9.1252   0.7217   9.2805   0.9892   8.7060   2.6696   30.414   1.6262   29.128   4.5824 1.285690 4.862426 
1 1 1   -3   40   15 o   47.682   2.1548   25.362   1.1000   29.212   1.6404   17.526   3.3393   53.962   1.5200   41.402   4.0327 12.55997 4.309690 
1 1 1   -3   40   16 o   55.851   1.9751   32.266   1.2425   33.479   1.8217   29.666   3.9076   57.755   1.5771   53.947   3.6217 3.808041 3.950188 
1 1 1   -3   40   17 o   30.845   3.0018   10.727   0.9205   11.876   1.3271   8.1254   3.0044   34.357   1.9313   27.333   5.6844 7.023693 6.003573 
1 1 1   -3   40   18 o   30.332   2.5767   8.7084   0.8727   7.6308   1.2165   11.443   3.0874   27.499   2.2119   33.165   4.6545 -5.666130 5.153377 
1 1 1   -3   40   19 f   36.572   2.1672   13.206   0.9099   12.472   1.3117   14.868   2.9706   35.188   1.8639   37.956   3.9132 -2.767700 4.334445 
1 1 1   -3   40   20 o   20.658   3.6396   3.8755   0.9394   1.8371   1.3394   8.6630   3.1457   13.412   4.3631   27.905   5.8266 -14.49270 7.279128 
1 1 1   -3   40   21 o   37.174   2.5910   13.558   1.0576   12.439   1.4776   16.377   3.7202   35.058   2.1074   39.291   4.7342 -4.232990 5.182081 
1 1 1   -3   40   22 o   54.039   2.6577   32.507   1.4908   35.687   2.1504   25.319   4.8599   59.462   1.8082   48.615   4.9983 10.84689 5.315343 
1 1 1   -3   40   23 o   9.9690   3.3439  -1.6033   1.0300  -1.2534   1.5206  -2.3378   3.1918   8.1840   3.8128   11.754   5.4945 -3.569989 6.687819 
1 1 1   -3   40   24 o   40.241   2.7567   15.927   1.2483   14.134   1.7572   20.324   4.3100   37.235   2.3596   43.247   4.9830 -6.011524 5.513444 
1 1 1   -3   40   25 o   12.194   3.8328   0.0693   1.0985   0.2888   1.5698  -0.4424   3.6587   10.373   4.3868   14.016   6.2863 -3.642602 7.665596 
1 1 1   -3   40   26 o   20.691   4.3301   4.8513   1.1715   4.5957   1.6404   5.4897   4.0980   20.359   4.1725   21.023   7.5888 -0.6637402 8.660238 
1 1 1   -3   40   27 f   34.608   4.0833   14.857   1.1967   15.818   1.5944   11.965   4.7985   39.388   2.0239   29.829   7.9119 9.558832 8.166674 
1 1 1   -3   40   28 o   16.775   4.4459   2.7300   1.0507   1.8555   1.3916   5.4251   4.2885   13.146   4.4474   20.405   7.6998 -7.258695 8.891887 
1 1 1   -3   40   29 o   13.340   3.9725   1.1099   1.0621   1.4991   1.4285  -0.0184   4.1411   12.235   4.4742   14.446   6.5654 -2.211040 7.944961 
1 1 1   -3   40   30 o   10.515   3.3321  -0.3467   1.0336  -1.1059   2.0091   0.4577   2.1289   9.4904   4.4064   11.539   4.9995 -2.048473 6.664190 
1 1 1   -3   40   31 o   15.124   2.7023   2.1093   0.8496   4.8077   1.3578  -2.4023   2.2702   21.178   3.2057   9.0691   4.3512 12.10900 5.404575 
1 1 1   -3   40   32 o   15.459   3.7971   2.7091   1.1476   4.2332   1.9876   0.6267   2.7156   18.336   5.1873   12.582   5.5466 5.754659 7.594279 
1 1 1   -3   40   33 o   11.650   3.2562   1.1112   0.8426   2.0398   1.6036   0.0829   1.7756   13.234   4.7501   10.066   4.4551 3.167438 6.512424 
1 1 1   -3   41    1 o   60.605   1.1937   36.775   1.4469   36.775   1.4469  ?   ?    60.605   1.1937  ?   ?       ?      ? 
1 1 1   -3   41    2 o   12.937   2.7109   1.7480   0.6789   1.7480   0.6789  ?   ?    12.937   2.7109  ?   ?       ?      ? 
1 1 1   -3   41    3 o   28.610   1.3744   8.1992   0.7864   8.1992   0.7864  ?   ?    28.610   1.3744  ?   ?       ?      ? 
1 1 1   -3   41    4 o   50.342   1.1686   25.375   1.1766   25.375   1.1766  ?   ?    50.342   1.1686  ?   ?       ?      ? 
1 1 1   -3   41    5 o   48.672   1.1014   23.716   1.0721   23.716   1.0721  ?   ?    48.672   1.1014  ?   ?       ?      ? 
1 1 1   -3   41    6 o   44.112   1.2083   19.486   1.0660   19.486   1.0660  ?   ?    44.112   1.2083  ?   ?       ?      ? 
1 1 1   -3   41    7 o   18.326   2.8082   3.8465   0.6218   4.6787   0.9247   2.1381   1.8985   21.581   2.1423   15.071   5.1917 6.510386 5.616320 
1 1 1   -3   41    8 o   19.166   2.7442   3.9410   0.5774   4.1779   0.8264   3.3915   1.9169   20.396   2.0258   17.935   5.1009 2.461538 5.488432 
1 1 1   -3   41    9 o   41.076   1.6541   16.579   0.8457   15.640   1.2902   18.367   2.4545   39.489   1.6337   42.663   2.8766 -3.174286 3.308166 
1 1 1   -3   41   10 o   30.234   2.2233   9.6802   0.7737   10.522   1.1704   8.0394   2.2825   32.377   1.8075   28.091   4.0627 4.285919 4.446644 
1 1 1   -3   41   11 o   39.519   2.0030   16.577   0.9402   18.401   1.4653   13.311   2.6235   42.825   1.7109   36.213   3.6223 6.612190 4.006035 
1 1 1   -3   41   12 o   26.564   2.3350   6.3891   0.7260   5.0780   1.0230   9.5938   2.5006   22.464   2.2770   30.665   4.0773 -8.201506 4.669978 
1 1 1   -3   41   13 o   31.732   2.8959   12.247   0.8875   15.065   1.3302   6.5987   2.6665   38.737   1.7169   24.726   5.5316 14.01082 5.791885 
1 1 1   -3   41   14 o   25.864   3.3163   8.6133   0.9121   11.130   1.3517   3.3915   2.8047   33.263   2.0318   18.465   6.3138 14.79815 6.632625 
1 1 1   -3   41   15 o   32.548   2.5119   10.607   0.8549   10.359   1.1827   11.253   3.0843   32.101   1.8422   32.995   4.6739 -0.8933907 5.023849 
1 1 1   -3   41   16 o   12.093   3.5227  -0.1218   0.8421  -1.3855   1.2104   2.7679   2.7679   6.9455   3.2796   17.240   6.2354 -10.29415 7.045312 
1 1 1   -3   41   17 o   52.999   1.7748   29.126   1.1031   30.517   1.6650   26.395   3.2686   55.122   1.5103   50.875   3.2124 4.246784 3.549695 
1 1 1   -3   41   18 o   19.046   4.0062   3.3648   0.8688   2.6450   1.1489   5.5972   3.5635   15.725   3.7089   22.366   7.1023 -6.640747 8.012362 
1 1 1   -3   41   19 o   17.157   3.1162   2.6791   1.0135   5.4313   1.4746  -3.3700   3.2410   23.025   3.2020   11.289   5.3470 11.73695 6.232450 
1 1 1   -3   41   20 o   25.494   3.6853   7.8015   1.0083   8.8842   1.4316   5.2224   3.4099   29.568   2.4207   21.419   6.9617 8.149851 7.370538 
1 1 1   -3   41   21 o   20.839   4.0243   3.5617   0.9196   1.6497   1.1981   9.8765   3.9567   12.677   4.1265   29.001   6.9103 -16.32427 8.048612 
1 1 1   -3   41   22 o   35.860   3.4536   13.804   1.1214   13.655   1.4991   14.245   4.4513   36.709   2.0419   35.012   6.5986 1.697643 6.907298 
1 1 1   -3   41   23 o   49.713   2.3827   26.903   1.1822   28.465   1.6497   22.951   4.1718   53.130   1.5525   46.296   4.5055 6.833519 4.765478 
1 1 1   -3   41   24 o   32.557   3.4651   11.700   1.1613   11.710   1.6497   11.674   3.9229   33.827   2.4384   31.287   6.4870 2.539471 6.930182 
1 1 1   -3   41   25 o   17.412   3.9495   3.0465   1.1919   4.5128   1.6435  -0.8233   4.3377   20.155   4.2139   14.670   6.6810 5.484921 7.898930 
1 1 1   -3   41   26 o   20.991   4.0160   5.3068   1.2892   6.9427   1.7756   0.9708   4.7063   25.619   3.4654   16.363   7.2460 9.256849 8.032065 
1 1 1   -3   41   27 o   17.153   4.5265   3.0398   1.2010   2.3378   1.6681   4.8445   4.2885   14.543   4.8691   19.763   7.6321 -5.220533 9.053072 
1 1 1   -3   41   28 o   27.716   4.1626   9.3748   1.2480   9.3880   1.7510   9.3419   4.3438   29.887   2.9294   25.545   7.7927 4.342022 8.325162 
1 1 1   -3   41   29 o   19.553   4.3426   2.6941   1.0618  -0.4055   1.3640   13.584   4.7923   8.4783   3.8189   30.627   7.8005 -22.14867 8.685130 
1 1 1   -3   41   30 o   12.633   3.6838  -0.6504   1.3230   2.5190   1.9077  -7.8213   4.3162   14.761   5.1927   10.506   5.2266 4.255511 7.367598 
1 1 1   -3   41   31 o   26.927   4.2212   10.318   1.2878   11.486   1.7756   7.2346   4.6879   32.961   2.6935   20.893   8.0013 12.06828 8.442493 
1 1 1   -3   41   32 o   11.617   3.6046   0.4400   1.1441  -0.1290   2.2548   1.0260   2.3224   10.870   4.9023   12.363   5.2859 -1.493461 7.209239 
1 1 1   -3   42    1 o   44.208   1.2647   19.575   1.1182   19.575   1.1182  ?   ?    44.208   1.2647  ?   ?       ?      ? 
1 1 1   -3   42    2 o   13.837   2.7731   1.9968   0.7404   1.9968   0.7404  ?   ?    13.837   2.7731  ?   ?       ?      ? 
1 1 1   -3   42    3 f   42.057   1.2454   17.716   1.0476   17.716   1.0476  ?   ?    42.057   1.2454  ?   ?       ?      ? 
1 1 1   -3   42    4 o   65.258   1.0662   42.636   1.3916   42.636   1.3916  ?   ?    65.258   1.0662  ?   ?       ?      ? 
1 1 1   -3   42    5 o   76.780   1.1863   59.041   1.8217   59.041   1.8217  ?   ?    76.780   1.1863  ?   ?       ?      ? 
1 1 1   -3   42    6 o   31.182   1.2906   9.7413   0.8049   9.7413   0.8049  ?   ?    31.182   1.2906  ?   ?       ?      ? 
1 1 1   -3   42    7 o   31.787   1.8566   10.109   0.7322   9.9318   1.1274   10.439   2.0890   31.457   1.7920   32.116   3.2522 -0.6588898 3.713218 
1 1 1   -3   42    8 o   13.011   3.1152   1.0450   0.7160  -0.3594   1.1428   3.4007   1.9169   8.0872   3.5774   17.935   5.1009 -9.847456 6.230317 
1 1 1   -3   42    9 o   47.874   1.7778   23.751   0.9381   24.797   1.3609   21.430   3.0198   49.743   1.3679   46.006   3.2819 3.736801 3.555612 
1 1 1   -3   42   10 o   44.196   1.7752   19.649   0.9407   19.575   1.4162   19.796   2.8017   44.173   1.6030   44.218   3.1680 -0.4537201E-01 3.550450 
1 1 1   -3   42   11 o   42.622   1.8362   18.891   0.9414   20.149   1.4561   16.589   2.6634   44.808   1.6248   40.435   3.2934 4.372982 3.672431 
1 1 1   -3   42   12 o   34.253   2.1282   11.864   0.8373   11.830   1.2257   11.938   2.6419   34.317   1.7859   34.189   3.8636 0.1277962 4.256415 
1 1 1   -3   42   13 o   31.230   2.7263   10.853   0.8462   11.935   1.2165   8.3804   2.7802   34.466   1.7648   27.994   5.1592 6.471998 5.452656 
1 1 1   -3   42   14 o   28.663   2.7458   9.0195   0.7901   9.7106   1.1305   7.4158   2.6235   31.077   1.8189   26.249   5.1817 4.827641 5.491691 
1 1 1   -3   42   15 o   29.780   3.1009   11.008   0.9157   13.775   1.3855   5.6156   2.7003   36.995   1.8725   22.566   5.9123 14.42961 6.201738 
1 1 1   -3   42   16 o   42.932   2.1011   18.200   0.9649   17.443   1.3425   20.134   3.4314   41.656   1.6114   44.208   3.8810 -2.551517 4.202237 
1 1 1   -3   42   17 o   13.380   3.5598   1.0437   0.9513   2.2057   1.3793  -1.5391   3.0659   14.457   4.3875   12.303   5.6069 2.153361 7.119538 
1 1 1   -3   42   18 o   32.934   2.4270   11.126   0.9396   11.059   1.3978   11.262   2.8662   33.073   2.1131   32.794   4.3700 0.2796021 4.854090 
1 1 1   -3   42   19 o   27.044   2.6130   6.9059   0.8931   5.1026   1.3271   10.617   2.7310   22.315   2.9736   31.774   4.2976 -9.458731 5.226064 
1 1 1   -3   42   20 o   29.658   3.5934   9.4237   0.9949   9.2467   1.3332   9.9441   3.9199   30.195   2.2078   29.122   6.8392 1.072748 7.186729 
1 1 1   -3   42   21 o   40.841   2.6717   17.656   1.1419   17.968   1.6067   16.890   3.9475   42.143   1.9062   39.540   4.9919 2.603149 5.343439 
1 1 1   -3   42   22 o   24.993   3.8790   7.7887   1.1283   9.1853   1.6097   4.5158   3.7724   29.930   2.6891   20.056   7.2770 9.874586 7.757967 
1 1 1   -3   42   23 f   13.952   4.0024   1.3851   1.0066   1.0752   1.4193   2.1412   3.4621   11.493   4.4023   16.410   6.6856 -4.916800 8.004857 
1 1 1   -3   42   24 o   10.905   3.5795  -0.2327   0.8130  -0.2396   1.0476  -0.2089   3.6311   7.7504   3.4272   14.060   6.2854 -6.309736 7.159025 
1 1 1   -3   42   25 o   31.195   4.1071   11.654   1.1637   11.944   1.5544   10.792   4.6295   34.136   2.2768   28.254   7.8923 5.882235 8.214157 
1 1 1   -3   42   26 o   18.288   4.6133   3.5154   1.1956   2.5098   1.6404   6.2177   4.4083   14.963   4.8256   21.614   7.8641 -6.651129 9.226621 
1 1 1   -3   42   27 o   22.213   4.6391   5.9520   1.3440   4.9613   1.9231   8.2514   4.4636   20.606   4.7588   23.820   7.9650 -3.213924 9.278295 
1 1 1   -3   42   28 o   18.760   4.6822   4.0827   1.3094   2.5375   1.8831   7.6093   4.2977   14.862   5.1657   22.658   7.8107 -7.796494 9.364410 
1 1 1   -3   42   29 o   23.298   4.5123   7.0018   1.2356   6.9642   1.5974   7.1301   5.4559   25.537   3.1276   21.058   8.4654 4.479637 9.024675 
1 1 1   -3   42   30 o   20.920   4.0565   5.8728   1.4163   7.5725   2.0029   1.7695   4.8353   26.058   3.8432   15.782   7.1449 10.27640 8.112945 
1 1 1   -3   42   31 o   10.942   3.6067  -1.3815   1.2553   0.4639   1.7019  -6.5679   4.7831   10.522   4.5126   11.362   5.6275 -0.8396416 7.213387 
1 1 1   -3   43    1 o   30.164   1.5531   9.1238   0.9370   9.1238   0.9370  ?   ?    30.164   1.5531  ?   ?       ?      ? 
1 1 1   -3   43    2 o   9.7657   3.2573   0.9124   0.7465   0.9124   0.7465  ?   ?    9.7657   3.2573  ?   ?       ?      ? 
1 1 1   -3   43    3 o   27.580   1.4368   7.6247   0.7926   7.6247   0.7926  ?   ?    27.580   1.4368  ?   ?       ?      ? 
1 1 1   -3   43    4 o   23.618   1.7299   5.5972   0.8172   5.5972   0.8172  ?   ?    23.618   1.7299  ?   ?       ?      ? 
1 1 1   -3   43    5 o   33.527   1.1866   11.259   0.7956   11.259   0.7956  ?   ?    33.527   1.1866  ?   ?       ?      ? 
1 1 1   -3   43    6 o   36.080   1.3070   13.044   0.9431   13.044   0.9431  ?   ?    36.080   1.3070  ?   ?       ?      ? 
1 1 1   -3   43    7 o   20.144   1.9444   4.0765   0.7834   4.0765   0.7834  ?   ?    20.144   1.9444  ?   ?       ?      ? 
1 1 1   -3   43    8 o   37.687   1.8974   14.493   0.8676   14.841   1.3302   13.839   2.4945   38.448   1.7298   36.926   3.3777 1.522449 3.794843 
1 1 1   -3   43    9 o   24.867   2.6831   6.4845   0.7140   6.6048   1.0322   6.2147   2.3163   25.628   2.0138   24.107   4.9740 1.521292 5.366196 
1 1 1   -3   43   10 o   15.402   3.1665   2.3739   0.6506   2.2671   0.9554   2.6020   2.0398   14.655   3.3338   16.148   5.3844 -1.493056 6.332902 
1 1 1   -3   43   11 o   30.681   2.4563   9.3323   0.8556   8.9180   1.2288   10.282   2.8170   29.767   2.0640   31.595   4.4581 -1.827230 4.912691 
1 1 1   -3   43   12 o   22.180   2.8178   4.3846   0.6254   3.5051   0.8264   7.1209   2.5713   18.647   2.2158   25.713   5.1818 -7.065628 5.635659 
1 1 1   -3   43   13 o   39.075   2.1836   15.939   0.9672   16.659   1.4285   14.429   2.9952   40.703   1.7548   37.448   3.9991 3.254711 4.367179 
1 1 1   -3   43   14 o   22.347   3.4214   5.6036   0.8099   6.0611   1.1182   4.4022   2.9368   24.496   2.2824   20.198   6.4510 4.297913 6.842880 
1 1 1   -3   43   15 o   12.340   3.4907   0.9428   0.7199   1.0199   0.9677   0.7188   2.8109   10.531   3.6989   14.148   5.9210 -3.617542 6.981409 
1 1 1   -3   43   16 o   12.668   3.6893   0.4929   0.9414  -0.4424   1.4131   2.3593   2.8201   8.8892   3.9492   16.446   6.2328 -7.557239 7.378601 
1 1 1   -3   43   17 o   37.485   2.7341   14.684   1.0095   14.792   1.3763   14.389   3.7878   38.298   1.7968   36.671   5.1645 1.626842 5.468141 
1 1 1   -3   43   18 o   9.8343   3.2039  -0.4342   0.7135  -0.4454   0.9646  -0.4024   2.7402   7.1231   3.2098   12.546   5.5458 -5.422479 6.407719 
1 1 1   -3   43   19 o   42.421   2.9724   20.848   1.2861   23.783   1.8770   14.457   4.0858   48.497   1.9351   36.344   5.6209 12.15342 5.944727 
1 1 1   -3   43   20 o   18.099   3.8694   3.5597   1.0022   3.7509   1.4868   3.1642   3.0751   18.526   4.1207   17.673   6.5504 0.8527813 7.738769 
1 1 1   -3   43   21 o   14.287   4.2714   1.0594   1.1968   1.2933   1.6374   0.4239   4.4483   12.438   4.7388   16.136   7.1080 -3.698137 8.542799 
1 1 1   -3   43   22 o   15.771   4.2065   2.1924   0.9892   1.5237   1.3455   4.0489   3.7355   12.406   4.3613   19.135   7.1942 -6.729253 8.412950 
1 1 1   -3   43   23 o   23.929   3.9716   7.2683   1.1235   8.4388   1.5452   4.1503   4.1165   28.596   2.7018   19.263   7.4695 9.333500 7.943101 
1 1 1   -3   43   24 o   16.534   4.3792   2.4891   1.2550   3.2317   1.6589   0.1812   5.1548   16.807   4.7340   16.261   7.3687 0.5458488 8.758364 
1 1 1   -3   43   25 f   19.503   4.5391   4.3345   1.2588   4.3192   1.7050   4.3776   4.8107   19.502   4.4654   19.504   7.9041 -0.1798630E-02 9.078249 
1 1 1   -3   43   26 o   19.901   4.6094   3.4700   1.1057   0.9923   1.4316   11.876   4.8568   11.140   4.3853   28.662   8.1089 -17.52154 9.218758 
1 1 1   -3   43   27 o   11.004   3.7318  -0.3404   0.8454  -0.4977   1.0537   0.2980   4.2762   7.2686   3.3057   14.739   6.6915 -7.470825 7.463526 
1 1 1   -3   43   28 o   21.733   4.8789   5.5890   1.3735   3.1979   1.9108   11.701   4.8845   16.198   5.2065   27.268   8.2526 -11.07006 9.757709 
1 1 1   -3   43   29 f   16.329   3.8230   2.3062   1.3837   5.1886   2.0029  -4.1349   4.4759   20.618   4.9190   12.039   5.8537 8.578921 7.646019 
1 1 1   -3   43   30 o   10.911   3.5429  -0.1554   0.9473   0.5222   1.2319  -2.4115   4.1011   9.5414   3.9516   12.281   5.8816 -2.739635 7.085768 
1 1 1   -3   44    1 o   22.965   1.8327   5.2961   0.8417   5.2961   0.8417  ?   ?    22.965   1.8327  ?   ?       ?      ? 
1 1 1   -3   44    2 o   11.416   3.2822   1.3517   0.7895   1.3517   0.7895  ?   ?    11.416   3.2822  ?   ?       ?      ? 
1 1 1   -3   44    3 o   61.681   1.2078   38.117   1.4899   38.117   1.4899  ?   ?    61.681   1.2078  ?   ?       ?      ? 
1 1 1   -3   44    4 o   9.0206   3.2764   0.6789   0.7649   0.6789   0.7649  ?   ?    9.0206   3.2764  ?   ?       ?      ? 
1 1 1   -3   44    5 o   50.891   1.3009   25.958   1.3240   25.958   1.3240  ?   ?    50.891   1.3009  ?   ?       ?      ? 
1 1 1   -3   44    6 o   16.850   2.1149   2.8570   0.7127   2.8570   0.7127  ?   ?    16.850   2.1149  ?   ?       ?      ? 
1 1 1   -3   44    7 o   36.342   1.2468   13.237   0.9062   13.237   0.9062  ?   ?    36.342   1.2468  ?   ?       ?      ? 
1 1 1   -3   44    8 o   19.343   2.9726   4.3123   0.6888   5.1825   1.0168   2.4852   2.1350   22.680   2.2417   16.005   5.5064 6.674974 5.945200 
1 1 1   -3   44    9 o   41.924   1.7269   18.033   0.8623   18.644   1.3087   16.853   2.5283   43.101   1.5181   40.747   3.1024 2.353817 3.453889 
1 1 1   -3   44   10 o   57.265   1.8253   32.451   1.1829   31.304   1.6988   35.082   3.8953   55.841   1.5211   58.688   3.3186 -2.847309 3.650633 
1 1 1   -3   44   11 o   14.635   3.3383   1.6993   0.6699   0.6666   0.9400   4.2609   2.3316   9.4813   3.5969   19.789   5.6248 -10.30813 6.676573 
1 1 1   -3   44   12 o   14.115   3.0236   1.8955   0.6968   2.8355   0.9984  -0.2765   2.3071   16.422   3.1523   11.808   5.1606 4.613516 6.047248 
1 1 1   -3   44   13 o   20.095   3.4281   4.1103   0.8313   3.7878   1.1981   4.8415   2.7156   19.267   3.1092   20.923   6.1107 -1.656202 6.856253 
1 1 1   -3   44   14 o   38.341   2.3166   14.768   0.9238   14.395   1.2749   15.750   3.3546   37.818   1.6855   38.864   4.3158 -1.046024 4.633299 
1 1 1   -3   44   15 o   22.159   3.5976   5.1994   0.9366   5.0565   1.3455   5.5265   3.0812   22.236   3.0255   22.082   6.5283 0.1546307 7.195285 
1 1 1   -3   44   16 o   18.057   3.1970   3.7764   0.8161   5.1978   1.1213  -0.0246   2.9983   22.607   2.4800   13.508   5.8934 9.098889 6.393970 
1 1 1   -3   44   17 o   30.511   3.2314   9.3508   1.0642   8.3620   1.4961   11.787   3.6864   28.640   2.6118   32.382   5.9114 -3.741652 6.462715 
1 1 1   -3   44   18 o   20.011   3.9603   4.1711   0.9749   3.6465   1.3701   5.4651   3.3792   18.362   3.8537   21.660   6.9200 -3.297853 7.920695 
1 1 1   -3   44   19 o   17.564   4.1027   3.1399   1.0119   3.2041   1.3824   2.9645   3.7755   17.104   4.0904   18.025   7.1132 -0.9210434 8.205425 
1 1 1   -3   44   20 o   12.521   3.9795   0.1198   0.8290  -0.5100   1.0414   2.5774   4.0643   7.3123   3.3129   17.730   7.2368 -10.41738 7.959085 
1 1 1   -3   44   21 o   20.524   3.5357   5.2036   0.9174   6.4051   1.2534   1.9231   3.4222   24.990   2.5077   16.057   6.6118 8.933250 7.071359 
1 1 1   -3   44   22 o   23.348   4.0051   7.0233   1.1234   8.3497   1.4930   2.9921   4.5373   28.467   2.6224   18.229   7.5689 10.23707 8.010281 
1 1 1   -3   44   23 o   29.858   4.1258   9.6379   1.1471   8.7306   1.5053   12.543   4.8200   29.083   2.5879   30.634   7.8353 -1.551273 8.251623 
1 1 1   -3   44   24 o   12.301   3.7765   0.3153   1.0866   1.0568   1.5329  -1.4899   3.7325   11.568   4.5429   13.034   6.0340 -1.465481 7.552976 
1 1 1   -3   44   25 o   14.000   4.3994   0.9237   1.2630   0.2673   1.7111   2.7740   4.8230   10.508   4.5163   17.493   7.5514 -6.985063 8.798868 
1 1 1   -3   44   26 o   15.954   4.3644   2.5036   1.2510   2.9307   1.6773   1.2503   4.9213   15.784   4.8480   16.124   7.2587 -0.3401041 8.728822 
1 1 1   -3   44   27 o   10.141   3.3974  -0.6085   0.8660  -0.0246   1.1121  -2.6634   3.9137   8.2163   3.5869   12.067   5.7709 -3.850376 6.794799 
1 1 1   -3   44   28 o   13.849   4.4062   1.1549   1.1174   0.3226   1.4285   4.1441   5.1302   9.7295   4.1522   17.968   7.7728 -8.238675 8.812309 
1 1 1   -3   44   29 o   20.686   4.0940   5.7344   1.2981   6.6601   1.8248   3.4529   4.4974   24.485   3.7262   16.887   7.2909 7.598642 8.187918 
1 1 1   -3   44   30 o   17.371   4.6454   4.0413   1.3458   3.4499   1.8524   5.6125   4.9213   16.404   5.1062   18.337   7.7617 -1.933908 9.290735 
1 1 1   -3   45    1 o   23.775   1.8283   5.6801   0.8694   5.6801   0.8694  ?   ?    23.775   1.8283  ?   ?       ?      ? 
1 1 1   -3   45    2 o   42.137   1.2977   17.799   1.0936   17.799   1.0936  ?   ?    42.137   1.2977  ?   ?       ?      ? 
1 1 1   -3   45    3 o   32.669   1.4434   10.706   0.9431   10.706   0.9431  ?   ?    32.669   1.4434  ?   ?       ?      ? 
1 1 1   -3   45    4 o   36.742   1.3796   13.538   1.0138   13.538   1.0138  ?   ?    36.742   1.3796  ?   ?       ?      ? 
1 1 1   -3   45    5 o   37.803   1.3449   14.331   1.0168   14.331   1.0168  ?   ?    37.803   1.3449  ?   ?       ?      ? 
1 1 1   -3   45    6 o   7.5191   2.9774   0.3164   0.6636   0.3164   0.6636  ?   ?    7.5191   2.9774  ?   ?       ?      ? 
1 1 1   -3   45    7 o   18.351   2.0507   3.3915   0.7526   3.3915   0.7526  ?   ?    18.351   2.0507  ?   ?       ?      ? 
1 1 1   -3   45    8 o   10.637   3.3381   1.1459   0.7895   1.1459   0.7895  ?   ?    10.637   3.3381  ?   ?       ?      ? 
1 1 1   -3   45    9 o   50.043   1.8742   25.454   1.0710   25.596   1.5667   25.147   3.3853   50.478   1.5519   49.608   3.4121 0.8704681 3.748428 
1 1 1   -3   45   10 o   25.522   2.7269   7.2643   0.7952   8.3313   1.2534   5.4129   2.1750   28.729   2.1813   22.314   4.9985 6.415258 5.453732 
1 1 1   -3   45   11 f   16.734   3.4323   2.8081   0.7118   2.7494   0.9738   2.9676   2.6450   16.155   3.1255   17.312   6.1118 -1.157066 6.864664 
1 1 1   -3   45   12 o   16.675   3.5736   2.8129   0.7885   3.0781   1.0691   2.0675   3.0044   17.075   3.2476   16.275   6.3668 0.7995319 7.147248 
1 1 1   -3   45   13 o   15.326   3.8744   2.0726   0.8611   1.6957   1.1950   3.0443   3.0812   12.849   4.1162   17.802   6.5651 -4.953650 7.748757 
1 1 1   -3   45   14 o   10.762   3.4054  -0.3818   0.9048  -0.7158   1.3640   0.2765   2.6880   8.3084   3.7738   13.216   5.6697 -4.907589 6.810860 
1 1 1   -3   45   15 o   10.616   3.4500  -0.6749   0.8394  -1.1551   1.1581   0.5898   3.0505   6.9493   3.2614   14.282   6.0806 -7.332746 6.900013 
1 1 1   -3   45   16 o   12.969   3.7815   0.9529   0.8992   0.9032   1.2472   1.0813   3.2225   10.817   4.1316   15.122   6.3347 -4.304460 7.562942 
1 1 1   -3   45   17 o   17.207   4.0022   2.5527   0.8834   1.2872   1.1950   6.1409   3.3884   11.639   4.1082   22.775   6.8697 -11.13615 8.004363 
1 1 1   -3   45   18 o   21.713   3.9468   5.0361   0.9531   4.8384   1.2749   5.6218   3.7755   21.677   2.9407   21.750   7.3253 -0.7358170E-01 7.893563 
1 1 1   -3   45   19 o   11.778   3.6619   0.1156   1.0024  -0.1075   1.4930   0.5714   3.0505   9.5416   4.1609   14.014   6.0270 -4.472518 7.323763 
1 1 1   -3   45   20 f   11.668   3.6888   0.0811   0.9176  -0.2304   1.2626   0.9093   3.3577   8.5668   3.7786   14.769   6.3365 -6.202497 7.377607 
1 1 1   -3   45   21 o   27.391   4.2272   9.0992   1.1273   9.4310   1.4930   8.0763   4.6019   30.298   2.4638   24.484   8.0874 5.814810 8.454356 
1 1 1   -3   45   22 o   18.377   4.5267   3.4196   1.1785   1.9814   1.6497   7.0164   4.1257   13.757   4.8298   22.997   7.6575 -9.239329 9.053452 
1 1 1   -3   45   23 o   13.830   4.1911   1.1049   1.1168   0.6052   1.5360   2.4361   4.0919   10.716   4.4237   16.944   7.1199 -6.227668 8.382294 
1 1 1   -3   45   24 o   9.9485   3.4651  -0.9900   0.8101  -0.7864   1.0076  -1.8248   4.1318   6.6860   3.1106   13.211   6.1929 -6.524937 6.930190 
1 1 1   -3   45   25 o   24.175   4.4149   7.6634   1.1302   8.0548   1.4162   6.1163   5.5972   27.820   2.5453   20.530   8.4549 7.290100 8.829740 
1 1 1   -3   45   26 f   29.455   4.5731   10.168   1.3388   8.6170   1.7725   14.958   5.4712   28.376   3.1234   30.533   8.5964 -2.157841 9.146188 
1 1 1   -3   45   27 o   14.362   4.1819   1.7406   1.2321   2.1965   1.6896   0.5130   4.5496   13.876   4.8863   14.849   6.7880 -0.9727955 8.363757 
1 1 1   -3   45   28 o   17.508   4.3323   3.7461   1.3214   4.3930   1.7787   1.8770   5.1395   19.022   4.6971   15.994   7.2808 3.028708 8.664516 
1 1 1   -3   45   29 f   16.511   3.7974   3.0402   1.1909   4.5988   1.5821  -1.7050   4.8169   19.733   4.1409   13.289   6.3666 6.444041 7.594768 
1 1 1   -3   46    1 o   41.818   1.4031   17.547   1.1735   17.547   1.1735  ?   ?    41.818   1.4031  ?   ?       ?      ? 
1 1 1   -3   46    2 o   18.664   2.2385   3.5144   0.8356   3.5144   0.8356  ?   ?    18.664   2.2385  ?   ?       ?      ? 
1 1 1   -3   46    3 o   17.677   2.0768   3.1488   0.7342   3.1488   0.7342  ?   ?    17.677   2.0768  ?   ?       ?      ? 
1 1 1   -3   46    4 o   51.528   1.1476   26.616   1.1827   26.616   1.1827  ?   ?    51.528   1.1476  ?   ?       ?      ? 
1 1 1   -3   46    5 o   52.453   1.2914   27.599   1.3548   27.599   1.3548  ?   ?    52.453   1.2914  ?   ?       ?      ? 
1 1 1   -3   46    6 o   25.740   1.6470   6.6601   0.8479   6.6601   0.8479  ?   ?    25.740   1.6470  ?   ?       ?      ? 
1 1 1   -3   46    7 o   20.626   2.0925   4.2916   0.8632   4.2916   0.8632  ?   ?    20.626   2.0925  ?   ?       ?      ? 
1 1 1   -3   46    8 o   21.472   1.9673   4.6479   0.8448   4.6479   0.8448  ?   ?    21.472   1.9673  ?   ?       ?      ? 
1 1 1   -3   46    9 o   33.198   2.2795   12.250   0.7948   13.741   1.1612   9.0163   2.5190   36.967   1.5706   29.429   4.2799 7.537939 4.558966 
1 1 1   -3   46   10 o   12.191   3.1898   1.2167   0.6298   1.0691   0.9155   1.5421   2.0183   10.566   3.6071   13.816   5.2620 -3.250080 6.379655 
1 1 1   -3   46   11 o   38.638   1.9723   15.074   0.9265   14.761   1.4039   15.683   2.7249   38.261   1.8347   39.016   3.4920 -0.7553596 3.944592 
1 1 1   -3   46   12 o   16.612   3.8617   2.5390   0.8130   1.9231   1.0967   4.3039   3.1427   13.428   3.8709   19.797   6.6833 -6.368437 7.723372 
1 1 1   -3   46   13 o   32.724   2.4047   10.425   0.8591   9.5232   1.1950   12.733   3.0566   30.697   1.9465   34.751   4.3979 -4.054699 4.809383 
1 1 1   -3   46   14 o   23.512   3.6599   6.2639   0.9498   6.6447   1.3332   5.3207   3.3024   25.526   2.6116   21.499   6.8381 4.026548 7.319868 
1 1 1   -3   46   15 o   32.029   2.8306   10.793   0.9907   10.838   1.4193   10.687   3.2809   32.681   2.1714   31.376   5.2283 1.304358 5.661267 
1 1 1   -3   46   16 o   19.086   2.8864   4.5767   0.8478   7.1915   1.2227  -1.3363   2.7648   26.583   2.2997   11.588   5.2949 14.99576 5.772703 
1 1 1   -3   46   17 o   30.237   2.9793   10.004   0.9632   10.331   1.4070   9.2928   3.0536   31.866   2.2076   28.607   5.5347 3.259718 5.958694 
1 1 1   -3   46   18 o   11.109   3.3740  -0.7624   1.0316   1.2288   1.4838  -5.3053   3.3853   11.967   4.5251   10.252   5.0059 1.715289 6.747993 
1 1 1   -3   46   19 o   30.224   3.9370   11.340   1.1380   12.457   1.5729   8.4173   4.1165   34.917   2.2523   25.530   7.5450 9.386835 7.874007 
1 1 1   -3   46   20 o   19.379   3.9769   4.2527   1.0710   4.8292   1.4500   2.6235   4.0980   21.411   3.3860   17.347   7.1971 4.064781 7.953865 
1 1 1   -3   46   21 o   18.276   3.7324   3.7007   1.0222   4.7616   1.3670   0.5560   4.0520   21.308   3.2079   15.244   6.7405 6.064020 7.464871 
1 1 1   -3   46   22 o   28.829   4.3508   11.512   1.2679   13.087   1.6865   6.7400   5.1087   35.657   2.3650   22.002   8.3741 13.65438 8.701621 
1 1 1   -3   46   23 o   13.837   4.4977   0.0195   1.2772  -1.4531   1.6865   4.6141   5.2623   8.3342   3.9165   19.340   8.0980 -11.00577 8.995424 
1 1 1   -3   46   24 o   16.839   4.8517   2.8041   1.2585   1.8678   1.6220   6.0457   5.6156   13.251   4.7752   20.427   8.4471 -7.176607 9.703397 
1 1 1   -3   46   25 o   18.587   4.5533   4.2594   1.2441   3.7755   1.7080   5.5572   4.5803   17.725   4.7291   19.449   7.7823 -1.724634 9.106505 
1 1 1   -3   46   26 f   29.573   4.7899   12.937   1.4431   13.787   1.8524   9.9410   6.5311   36.280   2.5530   22.867   9.2333 13.41228 9.579772 
1 1 1   -3   46   27 o   9.9374   3.4524  -1.4244   0.9880  -0.6298   1.2503  -4.4175   4.7094   7.7289   3.5437   12.146   5.9261 -4.416994 6.904788 
1 1 1   -3   46   28 o   19.336   5.0523   4.7309   1.9753   4.7309   1.9753  ?   ?    19.336   5.0523  ?   ?       ?      ? 
1 1 1   -3   47    1 o   12.839   3.1336   1.7480   0.7987   1.7480   0.7987  ?   ?    12.839   3.1336  ?   ?       ?      ? 
1 1 1   -3   47    2 o   14.500   2.8013   2.2057   0.7834   2.2057   0.7834  ?   ?    14.500   2.8013  ?   ?       ?      ? 
1 1 1   -3   47    3 o   14.656   2.9333   2.2610   0.8294   2.2610   0.8294  ?   ?    14.656   2.9333  ?   ?       ?      ? 
1 1 1   -3   47    4 o   49.111   1.3887   24.220   1.3640   24.220   1.3640  ?   ?    49.111   1.3887  ?   ?       ?      ? 
1 1 1   -3   47    5 o   33.330   1.4886   11.164   0.9923   11.164   0.9923  ?   ?    33.330   1.4886  ?   ?       ?      ? 
1 1 1   -3   47    6 o   28.978   1.5743   8.4449   0.9124   8.4449   0.9124  ?   ?    28.978   1.5743  ?   ?       ?      ? 
1 1 1   -3   47    7 o   56.984   1.3693   32.615   1.5606   32.615   1.5606  ?   ?    56.984   1.3693  ?   ?       ?      ? 
1 1 1   -3   47    8 o   42.099   1.3208   17.799   1.1121   17.799   1.1121  ?   ?    42.099   1.3208  ?   ?       ?      ? 
1 1 1   -3   47    9 o   31.124   1.6533   9.7567   1.0291   9.7567   1.0291  ?   ?    31.124   1.6533  ?   ?       ?      ? 
1 1 1   -3   47   10 o   28.190   2.8157   8.9435   0.8530   9.9533   1.2841   6.9458   2.5405   31.366   2.0469   25.013   5.2462 6.353350 5.631404 
1 1 1   -3   47   11 o   16.151   3.1121   2.7964   0.7533   3.5666   1.1489   1.3302   2.1873   18.637   3.0823   13.665   5.4073 4.972695 6.224128 
1 1 1   -3   47   12 o   39.126   2.2829   15.412   0.8781   15.013   1.1827   16.561   3.4099   38.614   1.5314   39.639   4.3013 -1.024109 4.565770 
1 1 1   -3   47   13 o   17.380   3.3119   3.2975   0.8667   4.5220   1.2165   0.2642   3.0136   20.992   2.8975   13.767   5.9564 7.224855 6.623821 
1 1 1   -3   47   14 o   25.636   3.5058   7.8783   0.9651   8.9518   1.3978   5.4835   3.1181   29.649   2.3572   21.622   6.6036 8.026981 7.011689 
1 1 1   -3   47   15 o   18.590   3.8987   3.4583   0.8629   2.8754   1.1643   5.1272   3.3331   16.280   3.6643   20.900   6.8828 -4.619938 7.797450 
1 1 1   -3   47   16 o   24.432   3.3855   6.7213   0.9977   7.0748   1.5421   6.0733   2.8262   26.176   2.9458   22.689   6.0967 3.486475 6.771036 
1 1 1   -3   47   17 o   16.257   4.0528   2.5154   0.8783   2.1197   1.1581   3.7571   3.6342   13.910   3.9676   18.604   7.0681 -4.693640 8.105511 
1 1 1   -3   47   18 o   15.600   3.8821   2.4640   0.9647   2.5928   1.3855   2.1688   3.1764   15.247   4.3366   15.954   6.4403 -0.7067413 7.764239 
1 1 1   -3   47   19 o   20.361   4.0987   4.5081   1.0116   3.8062   1.3978   6.3467   3.6618   18.545   3.8925   22.176   7.2142 -3.630888 8.197384 
1 1 1   -3   47   20 o   17.774   4.4649   2.1043   1.1530  -0.3994   1.5483   9.4065   4.5158   9.2067   4.1103   26.341   7.9277 -17.13395 8.929898 
1 1 1   -3   47   21 o   21.241   3.7996   5.7802   1.1462   7.4772   1.5299   0.7096   4.5711   26.756   2.8589   15.727   7.0409 11.02832 7.599166 
1 1 1   -3   47   22 o   9.9021   3.1456  -1.6719   0.9640   0.7465   1.2810  -9.0255   3.8953   10.289   4.1161   9.5157   4.7578 0.7728529 6.291206 
1 1 1   -3   47   23 o   12.393   3.7134   0.8007   0.9603   1.3056   1.2964  -0.6420   3.7048   11.538   4.2578   13.248   6.0850 -1.709394 7.426758 
1 1 1   -3   47   24 o   18.478   3.8082   4.1102   1.1240   5.2255   1.5145   0.9001   4.3592   21.948   3.4502   15.009   6.7901 6.939035 7.616381 
1 1 1   -3   47   25 o   21.023   4.0449   5.8375   1.2443   6.8444   1.7050   3.1181   4.6049   25.119   3.3937   16.926   7.3436 8.193388 8.089820 
1 1 1   -3   47   26 f   20.466   5.0834   5.2282   1.3337   3.4929   1.7418   10.899   5.6924   16.841   4.8861   24.092   8.9157 -7.251425 10.16681 
1 1 1   -3   47   27 o   15.366   5.0927   2.9583   1.8248   2.9583   1.8248  ?   ?    15.366   5.0927  ?   ?       ?      ? 
1 1 1   -3   48    1 o   15.695   2.8127   2.5835   0.8509   2.5835   0.8509  ?   ?    15.695   2.8127  ?   ?       ?      ? 
1 1 1   -3   48    2 o   22.285   2.0402   5.0166   0.9093   5.0166   0.9093  ?   ?    22.285   2.0402  ?   ?       ?      ? 
1 1 1   -3   48    3 o   22.341   2.0075   5.0411   0.8970   5.0411   0.8970  ?   ?    22.341   2.0075  ?   ?       ?      ? 
1 1 1   -3   48    4 o   33.054   1.4684   10.985   0.9708   10.985   0.9708  ?   ?    33.054   1.4684  ?   ?       ?      ? 
1 1 1   -3   48    5 f   61.498   1.2763   37.982   1.5698   37.982   1.5698  ?   ?    61.498   1.2763  ?   ?       ?      ? 
1 1 1   -3   48    6 o   29.951   1.5796   9.0317   0.9462   9.0317   0.9462  ?   ?    29.951   1.5796  ?   ?       ?      ? 
1 1 1   -3   48    7 o   23.714   1.7877   5.6740   0.8479   5.6740   0.8479  ?   ?    23.714   1.7877  ?   ?       ?      ? 
1 1 1   -3   48    8 o   31.849   1.5722   10.214   1.0015   10.214   1.0015  ?   ?    31.849   1.5722  ?   ?       ?      ? 
1 1 1   -3   48    9 o   39.538   1.3908   15.719   1.0998   15.719   1.0998  ?   ?    39.538   1.3908  ?   ?       ?      ? 
1 1 1   -3   48   10 o   38.175   2.0302   14.264   0.9325   12.905   1.3732   17.139   2.9061   35.726   1.9218   40.625   3.5768 -4.898300 4.060392 
1 1 1   -3   48   11 o   32.363   2.5373   10.656   0.9215   10.264   1.3210   11.563   3.0474   31.820   2.0756   32.905   4.6306 -1.084913 5.074518 
1 1 1   -3   48   12 o   13.067   3.3905   1.4799   0.6823   1.3332   0.9554   1.8463   2.3869   11.397   3.6834   14.737   5.6934 -3.339690 6.780977 
1 1 1   -3   48   13 f   28.062   3.0282   8.7608   0.9001   9.2375   1.3148   7.7261   2.8539   30.145   2.1808   25.980   5.6502 4.164896 6.056464 
1 1 1   -3   48   14 o   23.822   3.5438   6.6243   0.9198   7.1578   1.3025   5.3422   3.1304   26.459   2.4614   21.185   6.6466 5.273766 7.087689 
1 1 1   -3   48   15 o   11.054   3.2005  -0.3478   0.8748   1.4838   1.1889  -5.4497   3.3116   12.087   4.1106   10.021   4.9068 2.065475 6.401051 
1 1 1   -3   48   16 o   10.575   3.3500  -0.4531   0.9272   0.4239   1.3179  -2.5344   3.1273   9.8794   4.0891   11.272   5.3075 -1.392157 6.700009 
1 1 1   -3   48   17 o   11.260   3.4252  -0.1845   0.9342   1.1366   1.2657  -3.9076   3.5666   11.262   4.1968   11.259   5.4145 0.2516747E-02 6.850482 
1 1 1   -3   48   18 o   9.7473   3.4340  -1.2239   0.7720  -1.1059   0.9554  -1.7203   4.0212   6.0834   2.8917   13.411   6.2295 -7.327693 6.867968 
1 1 1   -3   48   19 o   18.919   3.9461   3.9644   0.9519   4.2056   1.2411   3.1703   4.0858   20.038   3.0968   17.800   7.2591 2.238049 7.892118 
1 1 1   -3   48   20 o   14.056   4.0254   1.5736   0.9747   1.7019   1.2780   1.1612   4.1073   12.607   4.2619   15.506   6.8302 -2.899005 8.050770 
1 1 1   -3   48   21 o   13.622   3.7393   1.3909   0.8339   1.9722   1.0322  -1.0537   4.3407   13.280   3.7322   13.964   6.4809 -0.6841974 7.478698 
1 1 1   -3   48   22 o   13.104   4.0523   0.6571   1.1429   1.4131   1.4684  -1.9968   5.1548   12.016   4.5119   14.193   6.7325 -2.177212 8.104539 
1 1 1   -3   48   23 o   11.304   3.7302  -0.5687   1.0637   0.4301   1.3486  -4.2977   5.0350   9.7492   4.0917   12.858   6.2383 -3.109214 7.460444 
1 1 1   -3   48   24 o   11.492   3.8591  -0.6347   1.2087  -0.7127   1.6558  -0.4239   4.4759   8.9144   4.0834   14.069   6.5494 -5.154650 7.718146 
1 1 1   -3   48   25 o   8.6904   3.9498  -0.4946   1.4991  -0.4946   1.4991  ?   ?    8.6904   3.9498  ?   ?       ?      ? 
1 1 1   -3   48   26 o   17.077   4.2191   3.5564   1.0534   3.4621   1.3517   3.8891   4.7739   17.158   4.0075   16.996   7.4258 0.1615467 8.438153 
1 1 1   -3   49    1 o   21.901   2.0620   4.8538   0.9032   4.8538   0.9032  ?   ?    21.901   2.0620  ?   ?       ?      ? 
1 1 1   -3   49    2 o   12.170   3.4508   1.5729   0.8786   1.5729   0.8786  ?   ?    12.170   3.4508  ?   ?       ?      ? 
1 1 1   -3   49    3 o   24.232   1.8066   5.9259   0.8755   5.9259   0.8755  ?   ?    24.232   1.8066  ?   ?       ?      ? 
1 1 1   -3   49    4 o   35.385   1.4455   12.595   1.0230   12.595   1.0230  ?   ?    35.385   1.4455  ?   ?       ?      ? 
1 1 1   -3   49    5 o   41.057   1.4628   16.961   1.2012   16.961   1.2012  ?   ?    41.057   1.4628  ?   ?       ?      ? 
1 1 1   -3   49    6 o   26.218   1.7166   6.9335   0.9001   6.9335   0.9001  ?   ?    26.218   1.7166  ?   ?       ?      ? 
1 1 1   -3   49    7 o   23.751   1.8237   5.6986   0.8663   5.6986   0.8663  ?   ?    23.751   1.8237  ?   ?       ?      ? 
1 1 1   -3   49    8 o   15.964   2.8865   2.6911   0.8878   2.6911   0.8878  ?   ?    15.964   2.8865  ?   ?       ?      ? 
1 1 1   -3   49    9 o   23.842   1.8425   5.7477   0.8786   5.7477   0.8786  ?   ?    23.842   1.8425  ?   ?       ?      ? 
1 1 1   -3   49   10 o   32.087   1.5845   10.383   1.0168   10.383   1.0168  ?   ?    32.087   1.5845  ?   ?       ?      ? 
1 1 1   -3   49   11 o   14.632   3.5024   2.1394   0.7791   2.0429   1.1581   2.3378   2.3808   13.739   3.9835   15.526   5.7619 -1.786901 7.004850 
1 1 1   -3   49   12 o   14.427   3.3741   1.9780   0.8098   2.7464   1.1459   0.1260   2.7617   15.880   3.6772   12.974   5.6583 2.906948 6.748217 
1 1 1   -3   49   13 o   16.385   3.7750   2.4687   0.8696   1.1489   1.2472   5.5081   2.8723   11.311   4.1758   21.458   6.2901 -10.14700 7.550069 
1 1 1   -3   49   14 o   13.226   3.8326   1.1791   0.9427   0.9462   1.3394   1.7326   3.1826   11.004   4.2620   15.447   6.3710 -4.443588 7.665110 
1 1 1   -3   49   15 o   16.902   4.0106   2.6698   0.8908   1.4961   1.2165   5.8798   3.3270   12.108   4.1573   21.696   6.8597 -9.588349 8.021172 
1 1 1   -3   49   16 o   14.171   3.4677   1.7031   0.8897   2.7802   1.2165  -1.2288   3.3116   15.814   3.8721   12.528   5.7539 3.285584 6.935426 
1 1 1   -3   49   17 o   14.319   4.0909   1.2693   1.0116   0.0522   1.4070   4.3837   3.6004   9.4459   4.0781   19.192   7.0929 -9.745955 8.181752 
1 1 1   -3   49   18 o   22.750   3.9076   6.7347   1.1945   8.2944   1.6773   2.8754   4.1503   28.143   2.9800   17.357   7.2247 10.78617 7.815123 
1 1 1   -3   49   19 o   18.275   4.4535   3.5710   1.1147   2.2641   1.5391   7.0042   4.0427   14.193   4.6770   22.356   7.5802 -8.163159 8.906969 
1 1 1   -3   49   20 o   14.264   3.8617   1.8946   1.0234   2.3409   1.4623   0.8540   3.4099   14.321   4.5498   14.207   6.2410 0.1140890 7.723351 
1 1 1   -3   49   21 o   15.564   3.9781   2.1847   1.0534   0.1935   1.5790   6.1747   3.1642   9.9474   4.3078   21.181   6.6890 -11.23404 7.956129 
1 1 1   -3   49   22 o   13.693   4.6536   2.1197   1.5237   2.1197   1.5237  ?   ?    13.693   4.6536  ?   ?       ?      ? 
1 1 1   -3   49   23 o   24.888   3.6104   6.8168   1.7971   6.8168   1.7971  ?   ?    24.888   3.6104  ?   ?       ?      ? 
1 1 1   -3   49   24 o   15.129   4.1370   2.4126   1.0531   2.4883   1.3763   2.1658   4.4851   14.487   4.3798   15.771   7.0197 -1.284552 8.273980 
1 1 1   -3   49   25 o   10.713   4.5463   0.6420   1.6957   0.6420   1.6957  ?   ?    10.713   4.5463  ?   ?       ?      ? 
1 1 1   -3   50    1 o   10.513   3.2672   1.1428   0.7588   1.1428   0.7588  ?   ?    10.513   3.2672  ?   ?       ?      ? 
1 1 1   -3   50    2 o   23.521   1.9265   5.5972   0.9062   5.5972   0.9062  ?   ?    23.521   1.9265  ?   ?       ?      ? 
1 1 1   -3   50    3 o   21.517   2.0845   4.6940   0.8970   4.6940   0.8970  ?   ?    21.517   2.0845  ?   ?       ?      ? 
1 1 1   -3   50    4 o   7.6814   3.3892  -0.2396   1.0168  -0.2396   1.0168  ?   ?    7.6814   3.3892  ?   ?       ?      ? 
1 1 1   -3   50    5 o   44.553   1.4273   19.983   1.2718   19.983   1.2718  ?   ?    44.553   1.4273  ?   ?       ?      ? 
1 1 1   -3   50    6 f   12.988   2.8339   1.7971   0.7158   1.7971   0.7158  ?   ?    12.988   2.8339  ?   ?       ?      ? 
1 1 1   -3   50    7 o   14.025   2.9119   2.0951   0.7895   2.0951   0.7895  ?   ?    14.025   2.9119  ?   ?       ?      ? 
1 1 1   -3   50    8 f   12.797   3.0614   1.7572   0.7741   1.7572   0.7741  ?   ?    12.797   3.0614  ?   ?       ?      ? 
1 1 1   -3   50    9 o   27.343   1.6066   7.5479   0.8786   7.5479   0.8786  ?   ?    27.343   1.6066  ?   ?       ?      ? 
1 1 1   -3   50   10 f   9.4164   3.7944   0.4977   1.0998   0.4977   1.0998  ?   ?    9.4164   3.7944  ?   ?       ?      ? 
1 1 1   -3   50   11 o   21.125   2.1304   4.5466   0.9001   4.5466   0.9001  ?   ?    21.125   2.1304  ?   ?       ?      ? 
1 1 1   -3   50   12 o   12.787   3.6297   1.1611   0.8694   1.2872   1.2411   0.8663   2.9030   11.619   4.1780   13.956   5.9365 -2.337231 7.259306 
1 1 1   -3   50   13 o   23.112   3.4071   5.6762   0.8879   5.1210   1.2626   6.9919   2.9921   22.227   2.8402   23.997   6.1941 -1.769917 6.814205 
1 1 1   -3   50   14 o   12.973   3.7289   0.6555   0.9270  -0.6881   1.3455   3.6311   2.9798   8.1543   3.7157   17.792   6.4664 -9.637430 7.457873 
1 1 1   -3   50   15 o   13.511   3.9504   1.2510   0.9815   0.9677   1.3670   1.9722   3.4806   11.067   4.3018   15.954   6.6269 -4.886723 7.900741 
1 1 1   -3   50   16 o   21.463   3.7963   4.9278   0.8682   4.4237   1.1520   6.4696   3.5236   20.627   2.7925   22.300   7.0604 -1.673643 7.592591 
1 1 1   -3   50   17 o   10.301   3.2290  -0.2260   0.7954   0.7127   1.0506  -3.1519   3.2747   9.6574   3.7676   10.945   5.2452 -1.287783 6.458073 
1 1 1   -3   50   18 o   11.587   3.7688  -0.2513   1.0992   0.0737   1.5114  -1.1182   4.0305   9.6767   4.2029   13.498   6.2571 -3.821398 7.537606 
1 1 1   -3   50   19 o   15.010   3.5564   2.1965   1.0545   3.8093   1.6312  -0.7526   2.9829   18.033   4.5261   11.988   5.4869 6.045344 7.112731 
1 1 1   -3   50   20 o   11.290   4.4832   1.0660   1.5084   1.0660   1.5084  ?   ?    11.290   4.4832  ?   ?       ?      ? 
1 1 1   -3   50   21 o   12.678   4.3229   1.7695   1.3148   1.7695   1.3148  ?   ?    12.678   4.3229  ?   ?       ?      ? 
1 1 1   -3   50   22 o   11.363   4.4955   1.1366   1.5114   1.1366   1.5114  ?   ?    11.363   4.4955  ?   ?       ?      ? 
1 1 1   -3   50   23 o   27.202   3.5800   8.1654   1.9476   8.1654   1.9476  ?   ?    27.202   3.5800  ?   ?       ?      ? 
1 1 1   -3   50   24 o   18.190   4.8679   4.1626   1.8063   4.1626   1.8063  ?   ?    18.190   4.8679  ?   ?       ?      ? 
1 1 1   -3   51    1 o   7.3607   3.2761  -0.3195   0.9769  -0.3195   0.9769  ?   ?    7.3607   3.2761  ?   ?       ?      ? 
1 1 1   -3   51    2 o   9.2405   3.4466   0.7035   0.8540   0.7035   0.8540  ?   ?    9.2405   3.4466  ?   ?       ?      ? 
1 1 1   -3   51    3 f   7.0872   3.1749  -0.3625   0.9308  -0.3625   0.9308  ?   ?    7.0872   3.1749  ?   ?       ?      ? 
1 1 1   -3   51    4 o   19.262   2.2488   3.7786   0.8663   3.7786   0.8663  ?   ?    19.262   2.2488  ?   ?       ?      ? 
1 1 1   -3   51    5 o   22.925   1.8224   5.3207   0.8356   5.3207   0.8356  ?   ?    22.925   1.8224  ?   ?       ?      ? 
1 1 1   -3   51    6 o   31.087   1.6552   9.7659   1.0291   9.7659   1.0291  ?   ?    31.087   1.6552  ?   ?       ?      ? 
1 1 1   -3   51    7 o   14.953   2.9610   2.3869   0.8540   2.3869   0.8540  ?   ?    14.953   2.9610  ?   ?       ?      ? 
1 1 1   -3   51    8 o   13.441   3.0811   1.9476   0.8110   1.9476   0.8110  ?   ?    13.441   3.0811  ?   ?       ?      ? 
1 1 1   -3   51    9 o   12.174   3.2904   1.6036   0.8202   1.6036   0.8202  ?   ?    12.174   3.2904  ?   ?       ?      ? 
1 1 1   -3   51   10 o   17.868   2.5016   3.2809   0.8940   3.2809   0.8940  ?   ?    17.868   2.5016  ?   ?       ?      ? 
1 1 1   -3   51   11 o   13.168   3.9348   1.8954   1.1151   1.8954   1.1151  ?   ?    13.168   3.9348  ?   ?       ?      ? 
1 1 1   -3   51   12 o   15.085   3.6575   2.2194   0.9064   2.8723   1.2442   0.4669   3.3393   16.066   3.9047   14.103   6.1857 1.963573 7.314977 
1 1 1   -3   51   13 o   26.950   2.8164   6.9699   0.8630   5.5941   1.2012   10.482   3.0659   23.289   2.5788   30.611   5.0077 -7.322742 5.632739 
1 1 1   -3   51   14 o   11.064   3.4378  -0.1714   0.9469   0.8387   1.3179  -2.7494   3.3638   10.650   4.2027   11.478   5.4418 -0.8281193 6.875682 
1 1 1   -3   51   15 o   19.235   3.8687   4.2555   0.9681   4.0028   1.3855   4.8415   3.2133   18.990   3.7821   19.481   6.7501 -0.4910965 7.737433 
1 1 1   -3   51   16 o   18.886   4.1443   4.1434   1.0488   3.9506   1.4377   4.6633   3.8769   18.728   3.9603   19.043   7.2812 -0.3149872 8.288523 
1 1 1   -3   51   17 o   10.889   3.3095   0.3428   0.8613   0.8049   1.3056  -0.5530   2.5313   10.446   4.1638   11.331   5.1452 -0.8847418 6.618949 
1 1 1   -3   51   18 o   15.013   3.5129   2.3991   0.8486   3.0321   1.1366   0.5345   3.3485   16.431   3.5591   13.594   6.0575 2.837233 7.025736 
1 1 1   -3   51   19 o   10.772   3.3014   0.2104   0.8654   0.8970   1.2503  -1.3332   2.8109   10.456   4.1038   11.088   5.1726 -0.6312523 6.602832 
1 1 1   -3   51   20 o   14.365   4.1901   1.8001   1.0741   1.9200   1.3824   1.3824   4.8169   13.056   4.4326   15.675   7.1121 -2.619180 8.380299 
1 1 1   -3   51   21 o   8.5975   3.9589  -0.7680   1.5790  -0.7680   1.5790  ?   ?    8.5975   3.9589  ?   ?       ?      ? 
1 1 1   -3   51   22 o   7.0308   3.4300  -2.4330   1.5759  -2.4330   1.5759  ?   ?    7.0308   3.4300  ?   ?       ?      ? 
1 1 1   -3   52    1 f   18.651   2.6766   3.5819   0.9984   3.5819   0.9984  ?   ?    18.651   2.6766  ?   ?       ?      ? 
1 1 1   -3   52    2 o   15.102   3.0156   2.4422   0.8786   2.4422   0.8786  ?   ?    15.102   3.0156  ?   ?       ?      ? 
1 1 1   -3   52    3 o   9.8779   3.3628   0.9615   0.7956   0.9615   0.7956  ?   ?    9.8779   3.3628  ?   ?       ?      ? 
1 1 1   -3   52    4 o   8.3204   3.6669  -0.2120   1.1858  -0.2120   1.1858  ?   ?    8.3204   3.6669  ?   ?       ?      ? 
1 1 1   -3   52    5 o   35.641   1.5515   12.835   1.1059   12.835   1.1059  ?   ?    35.641   1.5515  ?   ?       ?      ? 
1 1 1   -3   52    6 o   12.256   3.2982   1.6282   0.8264   1.6282   0.8264  ?   ?    12.256   3.2982  ?   ?       ?      ? 
1 1 1   -3   52    7 o   6.2268   2.9995  -1.5698   1.1059  -1.5698   1.1059  ?   ?    6.2268   2.9995  ?   ?       ?      ? 
1 1 1   -3   52    8 o   26.776   1.8644   7.2868   0.9984   7.2868   0.9984  ?   ?    26.776   1.8644  ?   ?       ?      ? 
1 1 1   -3   52    9 o   8.9780   3.4000   0.6513   0.8387   0.6513   0.8387  ?   ?    8.9780   3.4000  ?   ?       ?      ? 
1 1 1   -3   52   10 o   10.759   3.6252   1.1766   0.9247   1.1766   0.9247  ?   ?    10.759   3.6252  ?   ?       ?      ? 
1 1 1   -3   52   11 o   8.7571   3.4202   0.5437   0.8663   0.5437   0.8663  ?   ?    8.7571   3.4202  ?   ?       ?      ? 
1 1 1   -3   52   12 o   9.1938   3.8896   0.2304   1.2349   0.2304   1.2349  ?   ?    9.1938   3.8896  ?   ?       ?      ? 
1 1 1   -3   52   13 o   14.521   4.0197   1.8644   0.8687   1.4930   1.1305   3.0966   3.7509   11.889   4.0084   17.154   6.9688 -5.265204 8.039410 
1 1 1   -3   52   14 o   16.518   3.8856   3.0144   0.9232   2.5344   1.3332   4.0950   3.0013   14.894   4.2597   18.141   6.4998 -3.247044 7.771300 
1 1 1   -3   52   15 o   13.554   3.8613   1.3252   1.0167   1.9446   1.3640  -0.4884   3.9936   13.253   4.4029   13.854   6.3444 -0.6017618 7.722508 
1 1 1   -3   52   16 o   14.307   3.8253   2.0516   0.8757   1.8371   1.2042   2.6235   3.2102   12.817   4.1346   15.798   6.4372 -2.980667 7.650683 
1 1 1   -3   52   17 o   9.1301   3.0416  -1.4336   0.9663  -0.6728   1.5329  -2.7310   2.6143   8.6298   3.9430   9.6303   4.6323 -1.000530 6.083198 
1 1 1   -3   52   18 o   7.1768   3.4742  -2.1811   1.5421  -2.1811   1.5421  ?   ?    7.1768   3.4742  ?   ?       ?      ? 
1 1 1   -3   52   19 o   19.512   3.6317   4.8592   0.9728   5.5050   1.3732   3.2901   3.3362   22.666   3.0292   16.358   6.6016 6.307840 7.263408 
1 1 1   -3   52   20 o   17.756   4.4021   3.7632   1.5575   3.7632   1.5575  ?   ?    17.756   4.4021  ?   ?       ?      ? 
1 1 1   -3   52   21 o   11.960   4.7374   1.3609   1.6804   1.3609   1.6804  ?   ?    11.960   4.7374  ?   ?       ?      ? 
1 1 1   -3   53    1 o   7.9825   3.5175  -0.1905   1.0906  -0.1905   1.0906  ?   ?    7.9825   3.5175  ?   ?       ?      ? 
1 1 1   -3   53    2 o   15.611   2.8830   2.6051   0.8663   2.6051   0.8663  ?   ?    15.611   2.8830  ?   ?       ?      ? 
1 1 1   -3   53    3 o   24.836   1.7997   6.2638   0.8940   6.2638   0.8940  ?   ?    24.836   1.7997  ?   ?       ?      ? 
1 1 1   -3   53    4 o   11.932   3.4163   1.5452   0.8571   1.5452   0.8571  ?   ?    11.932   3.4163  ?   ?       ?      ? 
1 1 1   -3   53    5 o   26.804   1.7478   7.2899   0.9370   7.2899   0.9370  ?   ?    26.804   1.7478  ?   ?       ?      ? 
1 1 1   -3   53    6 o   34.263   1.3583   11.843   0.9308   11.843   0.9308  ?   ?    34.263   1.3583  ?   ?       ?      ? 
1 1 1   -3   53    7 o   17.159   2.5960   3.0382   0.8909   3.0382   0.8909  ?   ?    17.159   2.5960  ?   ?       ?      ? 
1 1 1   -3   53    8 o   28.456   1.7003   8.2114   0.9677   8.2114   0.9677  ?   ?    28.456   1.7003  ?   ?       ?      ? 
1 1 1   -3   53    9 o   13.026   3.2212   1.8555   0.8356   1.8555   0.8356  ?   ?    13.026   3.2212  ?   ?       ?      ? 
1 1 1   -3   53   10 o   17.042   2.6408   3.0167   0.9001   3.0167   0.9001  ?   ?    17.042   2.6408  ?   ?       ?      ? 
1 1 1   -3   53   11 o   13.728   3.2841   2.0767   0.8909   2.0767   0.8909  ?   ?    13.728   3.2841  ?   ?       ?      ? 
1 1 1   -3   53   12 o   11.494   3.7256   1.4193   0.9769   1.4193   0.9769  ?   ?    11.494   3.7256  ?   ?       ?      ? 
1 1 1   -3   53   13 o   12.323   4.0947   1.6497   1.1796   1.6497   1.1796  ?   ?    12.323   4.0947  ?   ?       ?      ? 
1 1 1   -3   53   14 o   23.119   3.0163   5.6740   1.3947   5.6740   1.3947  ?   ?    23.119   3.0163  ?   ?       ?      ? 
1 1 1   -3   53   15 o   7.2188   3.3880  -1.0691   1.2503  -1.0691   1.2503  ?   ?    7.2188   3.3880  ?   ?       ?      ? 
1 1 1   -3   53   16 o   22.150   3.6476   5.3514   1.6159   5.3514   1.6159  ?   ?    22.150   3.6476  ?   ?       ?      ? 
1 1 1   -3   53   17 o   14.676   3.9748   2.2950   0.9828   2.0459   1.3793   2.9123   3.4191   13.349   4.4277   16.004   6.6025 -2.654955 7.949651 
1 1 1   -3   53   18 o   9.3227   3.9689   0.3072   1.2995   0.3072   1.2995  ?   ?    9.3227   3.9689  ?   ?       ?      ? 
1 1 1   -3   53   19 o   10.643   4.4965   0.6144   1.6466   0.6144   1.6466  ?   ?    10.643   4.4965  ?   ?       ?      ? 
1 1 1   -3   53   20 o   12.246   4.6922   1.5852   1.6128   1.5852   1.6128  ?   ?    12.246   4.6922  ?   ?       ?      ? 
1 1 1   -3   54    1 o   7.0427   3.2714  -0.8571   1.1090  -0.8571   1.1090  ?   ?    7.0427   3.2714  ?   ?       ?      ? 
1 1 1   -3   54    2 o   17.477   2.3290   3.1365   0.8141   3.1365   0.8141  ?   ?    17.477   2.3290  ?   ?       ?      ? 
1 1 1   -3   54    3 o   5.8992   2.8582  -1.6527   1.0506  -1.6527   1.0506  ?   ?    5.8992   2.8582  ?   ?       ?      ? 
1 1 1   -3   54    4 o   11.170   3.5098   1.3302   0.8724   1.3302   0.8724  ?   ?    11.170   3.5098  ?   ?       ?      ? 
1 1 1   -3   54    5 o   15.830   2.5520   2.5928   0.8079   2.5928   0.8079  ?   ?    15.830   2.5520  ?   ?       ?      ? 
1 1 1   -3   54    6 o   13.204   3.1942   1.9108   0.8356   1.9108   0.8356  ?   ?    13.204   3.1942  ?   ?       ?      ? 
1 1 1   -3   54    7 o   7.9521   3.2695   0.2857   0.8356   0.2857   0.8356  ?   ?    7.9521   3.2695  ?   ?       ?      ? 
1 1 1   -3   54    8 o   8.9091   3.4276   0.6236   0.8632   0.6236   0.8632  ?   ?    8.9091   3.4276  ?   ?       ?      ? 
1 1 1   -3   54    9 o   9.3155   3.2267   0.8571   0.7342   0.8571   0.7342  ?   ?    9.3155   3.2267  ?   ?       ?      ? 
1 1 1   -3   54   10 f   19.924   2.1509   4.0827   0.8571   4.0827   0.8571  ?   ?    19.924   2.1509  ?   ?       ?      ? 
1 1 1   -3   54   11 o   15.334   3.1135   2.5743   0.9216   2.5743   0.9216  ?   ?    15.334   3.1135  ?   ?       ?      ? 
1 1 1   -3   54   12 o   15.875   3.0306   2.7556   0.9277   2.7556   0.9277  ?   ?    15.875   3.0306  ?   ?       ?      ? 
1 1 1   -3   54   13 o   14.744   3.5140   2.4484   1.0230   2.4484   1.0230  ?   ?    14.744   3.5140  ?   ?       ?      ? 
1 1 1   -3   54   14 o   13.126   4.3581   1.9323   1.3363   1.9323   1.3363  ?   ?    13.126   4.3581  ?   ?       ?      ? 
1 1 1   -3   54   15 o   9.3333   4.0722   0.0768   1.4316   0.0768   1.4316  ?   ?    9.3333   4.0722  ?   ?       ?      ? 
1 1 1   -3   54   16 o   20.801   4.0736   5.0043   1.6343   5.0043   1.6343  ?   ?    20.801   4.0736  ?   ?       ?      ? 
1 1 1   -3   54   17 o   26.742   3.0786   7.6984   1.6466   7.6984   1.6466  ?   ?    26.742   3.0786  ?   ?       ?      ? 
1 1 1   -3   54   18 o   11.244   4.4365   1.1612   1.4684   1.1612   1.4684  ?   ?    11.244   4.4365  ?   ?       ?      ? 
1 1 1   -3   55    1 o   24.432   1.9552   6.1041   0.9554   6.1041   0.9554  ?   ?    24.432   1.9552  ?   ?       ?      ? 
1 1 1   -3   55    2 o   7.8105   3.2458   0.2304   0.8356   0.2304   0.8356  ?   ?    7.8105   3.2458  ?   ?       ?      ? 
1 1 1   -3   55    3 o   8.2236   3.3424   0.3625   0.8632   0.3625   0.8632  ?   ?    8.2236   3.3424  ?   ?       ?      ? 
1 1 1   -3   55    4 o   7.2101   3.3055  -0.6390   1.0875  -0.6390   1.0875  ?   ?    7.2101   3.3055  ?   ?       ?      ? 
1 1 1   -3   55    5 o   10.955   3.4836   1.2872   0.8571   1.2872   0.8571  ?   ?    10.955   3.4836  ?   ?       ?      ? 
1 1 1   -3   55    6 o   7.5986   3.4319  -0.4239   1.1090  -0.4239   1.1090  ?   ?    7.5986   3.4319  ?   ?       ?      ? 
1 1 1   -3   55    7 o   12.240   3.2824   1.6558   0.8202   1.6558   0.8202  ?   ?    12.240   3.2824  ?   ?       ?      ? 
1 1 1   -3   55    8 o   7.7284   3.1820   0.2734   0.7926   0.2734   0.7926  ?   ?    7.7284   3.1820  ?   ?       ?      ? 
1 1 1   -3   55    9 o   14.474   3.0936   2.3101   0.8694   2.3101   0.8694  ?   ?    14.474   3.0936  ?   ?       ?      ? 
1 1 1   -3   55   10 o   10.262   3.5433   1.0875   0.8847   1.0875   0.8847  ?   ?    10.262   3.5433  ?   ?       ?      ? 
1 1 1   -3   55   11 o   14.442   3.2760   2.3163   0.9247   2.3163   0.9247  ?   ?    14.442   3.2760  ?   ?       ?      ? 
1 1 1   -3   55   12 o   8.5537   3.8208  -0.2826   1.3394  -0.2826   1.3394  ?   ?    8.5537   3.8208  ?   ?       ?      ? 
1 1 1   -3   55   13 o   6.4109   3.0745  -1.3885   1.1305  -1.3885   1.1305  ?   ?    6.4109   3.0745  ?   ?       ?      ? 
1 1 1   -3   55   14 o   9.5011   3.7886   0.6758   1.0813   0.6758   1.0813  ?   ?    9.5011   3.7886  ?   ?       ?      ? 
1 1 1   -3   55   15 o   9.9334   4.3723   0.0768   1.6804   0.0768   1.6804  ?   ?    9.9334   4.3723  ?   ?       ?      ? 
1 1 1   -3   55   16 o   9.3947   4.2785  -0.5007   1.7787  -0.5007   1.7787  ?   ?    9.3947   4.2785  ?   ?       ?      ? 
1 1 1   -3   56    1 o   8.2930   3.4964   0.2150   0.9923   0.2150   0.9923  ?   ?    8.2930   3.4964  ?   ?       ?      ? 
1 1 1   -3   56    2 o   7.4727   3.3432  -0.2949   1.0291  -0.2949   1.0291  ?   ?    7.4727   3.3432  ?   ?       ?      ? 
1 1 1   -3   56    3 o   10.150   3.5116   1.0537   0.8694   1.0537   0.8694  ?   ?    10.150   3.5116  ?   ?       ?      ? 
1 1 1   -3   56    4 o   7.7433   3.1508   0.3226   0.7680   0.3226   0.7680  ?   ?    7.7433   3.1508  ?   ?       ?      ? 
1 1 1   -3   56    5 o   7.3468   3.3508  -0.5407   1.0998  -0.5407   1.0998  ?   ?    7.3468   3.3508  ?   ?       ?      ? 
1 1 1   -3   56    6 o   6.4102   3.0559  -1.1981   1.0752  -1.1981   1.0752  ?   ?    6.4102   3.0559  ?   ?       ?      ? 
1 1 1   -3   56    7 o   7.7145   3.5720  -0.8387   1.3087  -0.8387   1.3087  ?   ?    7.7145   3.5720  ?   ?       ?      ? 
1 1 1   -3   56    8 o   8.7869   3.4081   0.6021   0.8571   0.6021   0.8571  ?   ?    8.7869   3.4081  ?   ?       ?      ? 
1 1 1   -3   56    9 o   10.804   3.2255   1.2780   0.7496   1.2780   0.7496  ?   ?    10.804   3.2255  ?   ?       ?      ? 
1 1 1   -3   56   10 o   8.4911   3.3157   0.5530   0.8141   0.5530   0.8141  ?   ?    8.4911   3.3157  ?   ?       ?      ? 
1 1 1   -3   56   11 o   17.613   2.5378   3.2594   0.8940   3.2594   0.8940  ?   ?    17.613   2.5378  ?   ?       ?      ? 
1 1 1   -3   56   12 o   13.806   3.4898   2.1658   0.9646   2.1658   0.9646  ?   ?    13.806   3.4898  ?   ?       ?      ? 
1 1 1   -3   56   13 o   15.331   3.6286   2.6911   1.0967   2.6911   1.0967  ?   ?    15.331   3.6286  ?   ?       ?      ? 
1 1 1   -3   56   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   57    1 o   14.329   3.4811   2.3040   0.9892   2.3040   0.9892  ?   ?    14.329   3.4811  ?   ?       ?      ? 
1 1 1   -3   57    2 o   22.988   2.0513   5.4374   0.9431   5.4374   0.9431  ?   ?    22.988   2.0513  ?   ?       ?      ? 
1 1 1   -3   57    3 o   11.451   3.2536   1.4500   0.7803   1.4500   0.7803  ?   ?    11.451   3.2536  ?   ?       ?      ? 
1 1 1   -3   57    4 o   9.5261   3.3297   0.9093   0.7834   0.9093   0.7834  ?   ?    9.5261   3.3297  ?   ?       ?      ? 
1 1 1   -3   57    5 o   7.1339   3.3471  -1.0291   1.2165  -1.0291   1.2165  ?   ?    7.1339   3.3471  ?   ?       ?      ? 
1 1 1   -3   57    6 o   7.3690   3.4092  -0.7496   1.1889  -0.7496   1.1889  ?   ?    7.3690   3.4092  ?   ?       ?      ? 
1 1 1   -3   57    7 o   8.0506   3.6639  -0.5161   1.2995  -0.5161   1.2995  ?   ?    8.0506   3.6639  ?   ?       ?      ? 
1 1 1   -3   57    8 o   9.9919   3.1042   1.0844   0.6851   1.0844   0.6851  ?   ?    9.9919   3.1042  ?   ?       ?      ? 
1 1 1   -3   57    9 o   6.7031   3.1614  -1.0660   1.1182  -1.0660   1.1182  ?   ?    6.7031   3.1614  ?   ?       ?      ? 
1 1 1   -3   57   10 o   7.7644   3.6227  -0.9431   1.3793  -0.9431   1.3793  ?   ?    7.7644   3.6227  ?   ?       ?      ? 
1 1 1   -3   57   11 o   10.249   4.8056  -1.3117   2.4945  -1.3117   2.4945  ?   ?    10.249   4.8056  ?   ?       ?      ? 
1 1 1   -3   57   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   58    1 o   8.5953   3.4523   0.4946   0.9062   0.4946   0.9062  ?   ?    8.5953   3.4523  ?   ?       ?      ? 
1 1 1   -3   58    2 o   13.002   3.4676   1.9169   0.9185   1.9169   0.9185  ?   ?    13.002   3.4676  ?   ?       ?      ? 
1 1 1   -3   58    3 o   15.710   2.5226   2.5928   0.7926   2.5928   0.7926  ?   ?    15.710   2.5226  ?   ?       ?      ? 
1 1 1   -3   58    4 o   9.0970   4.0768  -0.2611   1.5360  -0.2611   1.5360  ?   ?    9.0970   4.0768  ?   ?       ?      ? 
1 1 1   -3   58    5 o   11.052   5.0081  -0.2550   2.3808  -0.2550   2.3808  ?   ?    11.052   5.0081  ?   ?       ?      ? 
1 1 1   -3   58    6 o   10.156   4.7117  -0.9769   2.2917  -0.9769   2.2917  ?   ?    10.156   4.7117  ?   ?       ?      ? 
1 1 1   -3   58    7 o   19.424   5.4799   4.9060   2.2211   4.9060   2.2211  ?   ?    19.424   5.4799  ?   ?       ?      ? 
1 1 1   -3   58    8 o   11.889   5.0809   0.8940   2.1443   0.8940   2.1443  ?   ?    11.889   5.0809  ?   ?       ?      ? 
1 1 1   -3   58    9 o   8.9418   4.2580  -1.6957   2.0797  -1.6957   2.0797  ?   ?    8.9418   4.2580  ?   ?       ?      ? 
1 1 1   -3   59    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   59    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   59    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0    1 o  152.339   3.0022  232.393   9.1392  232.393   9.1392  232.393   9.1392  152.339   3.0022  152.339   3.0022 0.000000 0.000000 
1 1 1   -2    0    2 f   62.162   1.0706   38.676   1.3302   38.676   1.3302   38.676   1.3302   62.162   1.0706   62.162   1.0706 0.000000 0.000000 
1 1 1   -2    0    3 o  163.673   2.3124  268.087   7.5663  268.087   7.5663  268.087   7.5663  163.673   2.3124  163.673   2.3124 0.000000 0.000000 
1 1 1   -2    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0    6 o  112.077   1.6838  125.709   3.7724  125.709   3.7724  125.709   3.7724  112.077   1.6838  112.077   1.6838 0.000000 0.000000 
1 1 1   -2    0    7 o  254.153   3.1637  646.434   16.076  646.434   16.076  646.434   16.076  254.153   3.1637  254.153   3.1637 0.000000 0.000000 
1 1 1   -2    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0    9 o  283.707   3.7507  805.576   21.274  805.576   21.274  805.576   21.274  283.707   3.7507  283.707   3.7507 0.000000 0.000000 
1 1 1   -2    0   10 o   31.393   1.1927   9.8980   0.7465   9.8980   0.7465   9.8980   0.7465   31.393   1.1927   31.393   1.1927 0.000000 0.000000 
1 1 1   -2    0   11 o   40.280   1.4109   16.285   1.1336   16.285   1.1336   16.285   1.1336   40.280   1.4109   40.280   1.4109 0.000000 0.000000 
1 1 1   -2    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0   13 o  550.455   9.3070  3036.10  102.396  3036.10  102.396  3036.10  102.396  550.455   9.3070  550.455   9.3070 0.000000 0.000000 
1 1 1   -2    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0   16 o  407.806   4.7762  1664.41   38.944  1664.41   38.944  1664.41   38.944  407.806   4.7762  407.806   4.7762 0.000000 0.000000 
1 1 1   -2    0   17 o   24.788   1.9957   6.2638   0.9769   6.2638   0.9769   6.2638   0.9769   24.788   1.9957   24.788   1.9957 0.000000 0.000000 
1 1 1   -2    0   18 o  750.135   12.059  5656.19  180.818  5656.19  180.818  5656.19  180.818  750.135   12.059  750.135   12.059 0.000000 0.000000 
1 1 1   -2    0   19 o  143.365   2.2265  205.723   6.3805  205.723   6.3805  205.723   6.3805  143.365   2.2265  143.365   2.2265 0.000000 0.000000 
1 1 1   -2    0   20 o   69.270   1.7543   48.083   2.4269   48.083   2.4269   48.083   2.4269   69.270   1.7543   69.270   1.7543 0.000000 0.000000 
1 1 1   -2    0   21 o   14.999   4.5818   2.7986   1.1981   2.7986   1.1981   2.7986   1.1981   14.999   4.5818   14.999   4.5818 0.000000 0.000000 
1 1 1   -2    0   22 o   46.990   1.3755   22.140   1.2902   22.140   1.2902   22.140   1.2902   46.990   1.3755   46.990   1.3755 0.000000 0.000000 
1 1 1   -2    0   23 o  130.600   2.1831  170.766   5.6986  170.766   5.6986  170.766   5.6986  130.600   2.1831  130.600   2.1831 0.000000 0.000000 
1 1 1   -2    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0   25 o  428.962   5.3859  1845.94   46.191  1845.94   46.191  1845.94   46.191  428.962   5.3859  428.962   5.3859 0.000000 0.000000 
1 1 1   -2    0   26 o   37.978   1.7102   14.515   1.2933   14.515   1.2933   14.515   1.2933   37.978   1.7102   37.978   1.7102 0.000000 0.000000 
1 1 1   -2    0   27 o   79.260   1.7868   62.945   2.8293   62.945   2.8293   62.945   2.8293   79.260   1.7868   79.260   1.7868 0.000000 0.000000 
1 1 1   -2    0   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0   29 o   55.835   1.6261   31.276   1.8125   31.276   1.8125   31.276   1.8125   55.835   1.6261   55.835   1.6261 0.000000 0.000000 
1 1 1   -2    0   30 o  159.806   2.5254  256.140   8.0671  256.140   8.0671  256.140   8.0671  159.806   2.5254  159.806   2.5254 0.000000 0.000000 
1 1 1   -2    0   31 o   64.185   1.8846   41.364   2.4146   41.364   2.4146   41.364   2.4146   64.185   1.8846   64.185   1.8846 0.000000 0.000000 
1 1 1   -2    0   32 f   13.473   6.0226   2.6634   1.7142   2.6634   1.7142   2.6634   1.7142   13.473   6.0226   13.473   6.0226 0.000000 0.000000 
1 1 1   -2    0   33 o   66.862   1.9425   44.916   2.5928   44.916   2.5928   44.916   2.5928   66.862   1.9425   66.862   1.9425 0.000000 0.000000 
1 1 1   -2    0   34 o   8.4017   4.7782   0.9615   1.2319   0.9615   1.2319   0.9615   1.2319   8.4017   4.7782   8.4017   4.7782 0.000000 0.000000 
1 1 1   -2    0   35 o   25.655   3.0605   6.9120   1.5329   6.9120   1.5329   6.9120   1.5329   25.655   3.0605   25.655   3.0605 0.000000 0.000000 
1 1 1   -2    0   36 o   8.0124   4.8973   0.6513   1.4592   0.6513   1.4592   0.6513   1.4592   8.0124   4.8973   8.0124   4.8973 0.000000 0.000000 
1 1 1   -2    0   37 o   65.327   1.9081   43.002   2.4883   43.002   2.4883   43.002   2.4883   65.327   1.9081   65.327   1.9081 0.000000 0.000000 
1 1 1   -2    0   38 o   58.358   2.0586   34.413   2.3962   34.413   2.3962   34.413   2.3962   58.358   2.0586   58.358   2.0586 0.000000 0.000000 
1 1 1   -2    0   39 f   61.042   2.0103   37.666   2.4484   37.666   2.4484   37.666   2.4484   61.042   2.0103   61.042   2.0103 0.000000 0.000000 
1 1 1   -2    0   40 o   8.3085   5.4648   0.0399   2.2118   0.0399   2.2118   0.0399   2.2118   8.3085   5.4648   8.3085   5.4648 0.000000 0.000000 
1 1 1   -2    0   41 o   47.988   2.4786   23.565   2.3654   23.565   2.3654   23.565   2.3654   47.988   2.4786   47.988   2.4786 0.000000 0.000000 
1 1 1   -2    0   42 o   24.102   5.2753   6.9550   2.2241   6.9550   2.2241   6.9550   2.2241   24.102   5.2753   24.102   5.2753 0.000000 0.000000 
1 1 1   -2    0   43 o   34.744   3.3464   12.853   2.2856   12.853   2.2856   12.853   2.2856   34.744   3.3464   34.744   3.3464 0.000000 0.000000 
1 1 1   -2    0   44 o   23.860   4.7847   6.7307   2.0275   6.7307   2.0275   6.7307   2.0275   23.860   4.7847   23.860   4.7847 0.000000 0.000000 
1 1 1   -2    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1    2 o  279.948   4.6077  784.560   25.799  784.560   25.799  ?   ?   279.948   4.6077  ?   ?       ?      ? 
1 1 1   -2    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1    4 o  334.159   5.6575   0.0000   0.0000  ?   ?   1118.55   37.810  ?   ?   334.159   5.6575      ?      ? 
1 1 1   -2    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1    6 o   96.914   1.1173   88.274   1.4360  125.841   3.9352   66.690   2.2610  112.169   1.7542   81.659   1.3844 30.50944 2.234646 
1 1 1   -2    1    7 o  397.987   4.2518  1578.63   22.620  1632.87   56.666  1542.59   37.647  403.488   7.0220  392.486   4.7960 11.00150 8.503564 
1 1 1   -2    1    8 o  327.676   2.9587  1070.89   13.642  1142.45   29.448  1009.12   25.418  337.825   4.3585  317.527   4.0024 20.29819 5.917434 
1 1 1   -2    1    9 f  410.917   5.1392  1685.33   29.748  1534.36   55.677  1858.53   63.876  391.262   7.1150  430.572   7.4176 -39.31027 10.27833 
1 1 1   -2    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1   11 o  359.196   4.3643  1290.95   31.353  1290.95   31.353  ?   ?   359.196   4.3643  ?   ?       ?      ? 
1 1 1   -2    1   12 o  371.548   3.3022  1381.26   17.348  1383.58   35.119  1378.99   34.283  371.855   4.7222  371.241   4.6174 0.6132813 6.604485 
1 1 1   -2    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1   16 o  622.078   6.5331  3796.90   52.968  4251.15  142.786  3529.02   84.203  650.627   10.973  593.528   7.0935 57.09839 13.06613 
1 1 1   -2    1   17 f  443.137   3.8370  1965.71   24.027  2001.56   49.438  1931.81   46.747  447.055   5.5293  439.220   5.3216 7.835083 7.674090 
1 1 1   -2    1   18 o  220.750   2.1847  487.529   6.8126  485.388   13.243  489.796   14.030  220.255   3.0064  221.246   3.1706 -0.9911041 4.369358 
1 1 1   -2    1   19 o  188.028   1.8482  353.538   4.9091  360.938   10.153  346.610   9.5048  189.930   2.6728  186.127   2.5533 3.803314 3.696389 
1 1 1   -2    1   20 o  334.191   3.2853  1118.66   15.513  1191.50   31.875  1049.60   30.222  344.785   4.6224  323.596   4.6698 21.18896 6.570662 
1 1 1   -2    1   21 f  141.012   1.5486  198.609   3.0832  213.040   6.4420  185.361   5.9136  145.915   2.2074  136.108   2.1724 9.807236 3.097103 
1 1 1   -2    1   22 o  244.379   3.1967  598.072   15.624  598.072   15.624  ?   ?   244.379   3.1967  ?   ?       ?      ? 
1 1 1   -2    1   23 o  220.143   2.2054  485.028   6.8369  490.924   14.497  479.766   12.939  221.392   3.2740  218.894   2.9556 2.498093 4.410750 
1 1 1   -2    1   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1   25 o  183.455   1.7978  335.224   4.6385  307.688   8.5862  367.577   10.088  175.312   2.4488  191.599   2.6327 -16.28661 3.595545 
1 1 1   -2    1   26 o  110.107   1.3721  119.800   2.1124   99.800   3.7908  144.971   4.7708   99.861   1.8981  120.353   1.9820 -20.49160 2.744268 
1 1 1   -2    1   27 o  181.122   1.8598  328.793   4.7584  324.581   9.7382  332.817   9.3051  179.977   2.7054  182.267   2.5526 -2.289520 3.719538 
1 1 1   -2    1   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1   29 o   80.085   1.2429   64.451   1.4010   69.485   2.7433   59.197   2.8631   83.299   1.6467   76.870   1.8623 6.428749 2.485881 
1 1 1   -2    1   30 o   64.232   1.2067   40.987   1.0842   37.242   1.9538   45.656   2.4361   60.971   1.6022   67.492   1.8047 -6.520996 2.413325 
1 1 1   -2    1   31 o  111.871   1.3991  125.378   2.1953  128.062   4.7739  123.092   4.0643  112.952   2.1132  110.789   1.8342 2.162361 2.798241 
1 1 1   -2    1   32 f   80.314   1.4248   63.929   1.5882   72.527   3.6987   57.459   2.7832   84.957   2.1768   75.671   1.8390 9.286346 2.849650 
1 1 1   -2    1   33 o   91.298   1.3079   83.435   1.6835   89.583   3.5819   77.983   3.1764   94.452   1.8962   88.143   1.8019 6.309502 2.615758 
1 1 1   -2    1   34 o   15.802   2.8449   2.6277   0.6360   3.1488   1.3885   2.1873   1.1735   17.204   4.0901   14.399   3.9553 2.804269 5.689751 
1 1 1   -2    1   35 o   11.982   2.9816   1.2826   0.6403   1.7326   1.2595   0.8172   1.3025   13.096   4.2289   10.867   4.2042 2.228523 5.963130 
1 1 1   -2    1   36 o   32.303   1.8607   10.624   0.8216   15.013   1.8002   6.9396   1.5114   38.509   2.3373   26.097   2.8958 12.41234 3.721370 
1 1 1   -2    1   37 o   21.660   2.5692   5.0261   0.7471   4.0858   1.5852   5.8644   1.4131   19.393   4.2052   23.926   2.9530 -4.533361 5.138474 
1 1 1   -2    1   38 o   29.030   1.8439   8.5961   0.7557   9.1208   1.5821   8.1162   1.4469   29.867   2.6485   28.193   2.5661 1.673719 3.687737 
1 1 1   -2    1   39 o   28.686   2.0475   8.4916   0.8302   8.8719   1.6712   8.1162   1.6497   29.338   2.8481   28.033   2.9424 1.305439 4.095025 
1 1 1   -2    1   40 o   17.871   3.4997   3.5196   0.9071   2.2979   1.5452   5.2562   2.1965   14.474   4.6850   21.268   5.2002 -6.793959 6.999369 
1 1 1   -2    1   41 o   32.261   2.3719   10.955   1.0744   10.340   1.9814   11.683   2.3470   31.376   3.1576   33.147   3.5403 -1.770811 4.743891 
1 1 1   -2    1   42 o   9.1008   2.9200  -1.2223   0.8853   0.3871   1.6404  -3.1089   1.9231   10.490   4.4623   7.7121   3.7674 2.777465 5.839976 
1 1 1   -2    1   43 o   23.811   3.1753   7.0589   0.9674   4.1195   2.2856   9.2160   1.6773   18.070   5.6813   29.552   2.8379 -11.48207 6.350700 
1 1 1   -2    1   44 o   21.374   3.0869   5.3795   0.9000   5.2500   1.7449   5.5173   1.8586   21.172   4.2705   21.577   4.4586 -0.4046860 6.173852 
1 1 1   -2    2    1 o  128.677   1.4995  167.664   2.6788  131.162   5.3637  204.082   5.3514  114.510   2.3420  142.844   1.8732 -28.33452 2.998970 
1 1 1   -2    2    2 f  168.169   1.8815  260.007   3.6040  224.517   5.0565  348.064   12.546  149.828   1.6874  186.510   3.3634 -36.68245 3.762931 
1 1 1   -2    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    2    4 o  234.604   2.1545  544.916   7.0455  610.864   16.100  493.602   12.528  247.085   3.2581  222.124   2.8200 24.96156 4.308959 
1 1 1   -2    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    2    6 o  300.568   5.7818   0.0000   0.0000  ?   ?   905.229   34.757  ?   ?   300.568   5.7818      ?      ? 
1 1 1   -2    2    7 o  173.207   1.7333  300.285   4.2424  312.514   8.4541  287.966   8.5156  176.750   2.3915  169.663   2.5095 7.086868 3.466603 
1 1 1   -2    2    8 o  220.999   2.1541  477.442   6.5236  569.723   15.984  413.804   11.022  238.617   3.3492  203.382   2.7098 35.23512 4.308146 
1 1 1   -2    2    9 o  424.762   4.5268  1819.43   26.212  1887.02   45.945  1729.63   61.031  434.130   5.2916  415.393   7.3462 18.73737 9.053617 
1 1 1   -2    2   10 o  355.756   3.2227  1267.14   16.201  1298.23   32.004  1235.27   32.812  360.184   4.4427  351.328   4.6697 8.855408 6.445477 
1 1 1   -2    2   11 o  197.869   1.9995  372.296   5.2666  298.199   8.3773  497.747   14.183  172.669   2.4258  223.069   3.1792 -50.39969 3.998960 
1 1 1   -2    2   12 o  386.783   3.4567  1496.87   18.907  1480.89   37.506  1513.11   38.127  384.702   4.8747  388.863   4.9023 -4.161377 6.913407 
1 1 1   -2    2   13 o  455.513   3.9781  2076.54   25.620  2065.53   50.501  2087.87   52.003  454.293   5.5581  456.733   5.6929 -2.440399 7.956264 
1 1 1   -2    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    2   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    2   16 o  205.882   2.0378  421.680   5.8868  456.474   12.961  392.724   10.786  213.617   3.0336  198.146   2.7217 15.47096 4.075593 
1 1 1   -2    2   17 o  308.689   2.7408  952.021   11.939  912.543   22.764  995.564   25.107  301.977   3.7691  315.402   3.9802 -13.42477 5.481624 
1 1 1   -2    2   18 o  729.743   8.4720  5348.75  123.648  5348.75  123.648  ?   ?   729.743   8.4720  ?   ?       ?      ? 
1 1 1   -2    2   19 o   50.300   1.0521   23.939   0.6896   12.343   1.1121   42.870   1.8155   35.129   1.5828   65.470   1.3866 -30.34045 2.104235 
1 1 1   -2    2   20 o   76.216   1.2895   57.991   1.3872   63.117   2.9061   53.308   2.6542   79.432   1.8293   73.000   1.8180 6.432449 2.579020 
1 1 1   -2    2   21 o  208.305   2.0761  434.373   6.1150  434.694   12.113  434.046   12.349  208.385   2.9064  208.225   2.9654 0.1598511 4.152187 
1 1 1   -2    2   22 o  101.186   1.1545  102.422   1.6519   99.947   3.2809  104.930   3.3270   99.955   1.6412  102.416   1.6242 -2.461670 2.309040 
1 1 1   -2    2   23 o  213.991   2.4652  460.326   7.4243  414.105   14.994  505.657   14.706  203.291   3.6879  224.690   3.2724 -21.39891 4.930466 
1 1 1   -2    2   24 o  232.299   3.3075  538.808   10.716  514.799   19.301  568.777   24.094  226.576   4.2594  238.022   5.0612 -11.44620 6.614988 
1 1 1   -2    2   25 o  408.111   3.4861  1673.14   20.120  1669.73   40.043  1676.58   40.437  407.700   4.9109  408.522   4.9492 -0.8210754 6.972160 
1 1 1   -2    2   26 o  234.370   2.2628  549.459   7.4697  570.636   15.931  530.764   14.064  238.590   3.3386  230.149   3.0553 8.441010 4.525654 
1 1 1   -2    2   27 o  102.236   1.4751  104.372   2.1271   94.068   4.0458  115.796   4.4851   96.929   2.0870  107.543   2.0853 -10.61363 2.950243 
1 1 1   -2    2   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    2   29 o  100.961   1.3370  102.027   1.9073   97.720   3.6956  106.620   3.9414   98.763   1.8710  103.158   1.9104 -4.395264 2.673934 
1 1 1   -2    2   30 o  124.124   1.5291  154.546   2.6837  158.850   5.4405  150.356   5.2961  125.829   2.1619  122.418   2.1631 3.410629 3.058233 
1 1 1   -2    2   31 o   32.903   1.4928   10.767   0.6771   14.970   1.5268   7.4189   1.2165   38.627   1.9763   27.180   2.2379 11.44700 2.985634 
1 1 1   -2    2   32 o   59.642   1.2641   35.742   1.0637   32.797   2.1228   38.701   2.1320   57.167   1.8566   62.116   1.7161 -4.949043 2.528257 
1 1 1   -2    2   33 o   32.502   1.7409   10.473   0.7879   12.485   1.8217   8.9395   1.3885   35.197   2.5878   29.806   2.3293 5.391851 3.481751 
1 1 1   -2    2   34 o   66.358   1.2218   44.267   1.1450   42.197   2.3132   46.295   2.2671   64.811   1.7846   67.905   1.6693 -3.093544 2.443653 
1 1 1   -2    2   35 o   73.291   1.2596   53.998   1.2977   53.625   2.4361   54.424   2.7771   73.046   1.6675   73.536   1.8883 -0.4901428 2.519145 
1 1 1   -2    2   36 o   16.262   2.8780   2.8219   0.6610   2.2487   1.2257   3.4929   1.4346   14.509   4.0637   18.015   4.0764 -3.506463 5.755919 
1 1 1   -2    2   37 o   35.093   1.6272   12.473   0.8046   14.208   1.6896   10.896   1.5360   37.427   2.2572   32.758   2.3444 4.668915 3.254414 
1 1 1   -2    2   38 o   45.061   1.5880   20.561   1.0064   21.873   2.1780   19.433   1.8708   46.359   2.3491   43.763   2.1375 2.595619 3.176018 
1 1 1   -2    2   39 o   45.553   1.7125   21.153   1.0987   24.223   2.3255   18.404   2.0828   48.691   2.3880   42.416   2.4552 6.274509 3.425021 
1 1 1   -2    2   40 o   29.862   2.5544   9.4525   1.0783   9.8181   2.1658   9.0900   2.1473   30.464   3.5547   29.260   3.6694 1.203793 5.108817 
1 1 1   -2    2   41 o   54.160   1.5933   30.019   1.2152   28.754   2.2825   31.460   2.5989   53.001   2.1532   55.318   2.3490 -2.317184 3.186615 
1 1 1   -2    2   42 o   16.576   3.0716   3.0727   0.8439   0.7956   1.6650   5.4129   1.7111   11.225   4.6152   21.927   4.0544 -10.70174 6.143200 
1 1 1   -2    2   43 o   46.938   1.6632   22.744   1.0924   21.403   1.9845   24.386   2.4299   45.529   2.1794   48.348   2.5130 -2.819008 3.326404 
1 1 1   -2    2   44 o   35.432   1.9538   13.150   0.9675   10.703   1.7388   16.220   2.1811   31.782   2.7354   39.081   2.7905 -7.298798 3.907616 
1 1 1   -2    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    3    3 o  314.387   5.5550   0.0000   0.0000  ?   ?   990.019   34.929  ?   ?   314.387   5.5550      ?      ? 
1 1 1   -2    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    3    5 o   68.202   0.8789   42.868   0.7652   33.064   1.1520   62.266   2.2794   57.500   1.0017   78.904   1.4444 -21.40467 1.757798 
1 1 1   -2    3    6 o  280.981   2.6322  782.230   10.352  895.060   23.270  691.817   18.647  299.039   3.8909  262.924   3.5461 36.11453 5.264367 
1 1 1   -2    3    7 o  418.548   7.4116  1757.54   62.042  1757.54   62.042  ?   ?   418.548   7.4116  ?   ?       ?      ? 
1 1 1   -2    3    8 o  475.317   5.6768  2264.64   38.098  2335.25   79.414  2199.53   73.230  482.391   8.2313  468.243   7.8197 14.14709 11.35350 
1 1 1   -2    3    9 o  272.007   2.5384  739.495   9.7477  763.361   20.355  717.563   18.705  276.210   3.6847  267.804   3.4924 8.405762 5.076781 
1 1 1   -2    3   10 o  332.019   4.2450   0.0000   0.0000  ?   ?   1103.05   28.189  ?   ?   332.019   4.2450      ?      ? 
1 1 1   -2    3   11 o  264.201   2.5352  697.268   9.4587  751.973   19.667  646.579   18.223  274.170   3.5866  254.232   3.5840 19.93832 5.070368 
1 1 1   -2    3   12 o  165.004   1.7768  267.489   4.0515  234.486   6.9919  312.963   9.6338  153.119   2.2832  176.890   2.7231 -23.77155 3.553596 
1 1 1   -2    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    3   15 o  286.651   2.7099  819.879   10.959  898.151   23.114  749.306   20.840  299.625   3.8571  273.676   3.8075 25.94977 5.419807 
1 1 1   -2    3   16 o  378.939   3.3654  1437.08   18.033  1429.32   35.715  1444.99   36.425  377.909   4.7254  379.970   4.7931 -2.061035 6.730737 
1 1 1   -2    3   17 o  165.799   2.4170  274.974   8.0148  274.974   8.0148  ?   ?   165.799   2.4170  ?   ?       ?      ? 
1 1 1   -2    3   18 o   57.156   1.0453   32.377   0.8354   25.716   1.5237   40.461   1.8493   50.707   1.5025   63.605   1.4538 -12.89791 2.090658 
1 1 1   -2    3   19 o  208.955   2.1721  434.339   6.3401  465.835   14.226  409.018   11.437  215.735   3.2972  202.175   2.8285 13.56009 4.344178 
1 1 1   -2    3   20 o  213.619   2.3255  453.978   6.9761  501.547   15.335  414.280   12.798  223.809   3.4260  203.429   3.1456 20.38002 4.651027 
1 1 1   -2    3   21 o  140.278   1.7078  195.663   3.3684  222.376   7.3421  173.018   6.2239  149.066   2.4627  131.490   2.3667 17.57594 3.415539 
1 1 1   -2    3   22 o  138.612   1.5105  192.044   2.9566  199.047   6.1624  185.585   5.6832  141.036   2.1847  136.187   2.0865 4.848511 3.021019 
1 1 1   -2    3   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    3   24 o  155.314   1.5880  238.521   3.4456  208.370   6.1532  276.891   7.8305  144.299   2.1321  166.329   2.3539 -22.02933 3.175982 
1 1 1   -2    3   25 f  230.727   2.2797  527.984   7.3145  484.024   12.936  585.182   16.831  219.826   2.9424  241.629   3.4829 -21.80290 4.559417 
1 1 1   -2    3   26 o   95.325   1.2610   90.984   1.6979   85.079   3.3700   96.980   3.4222   92.204   1.8275   98.446   1.7381 -6.241264 2.522034 
1 1 1   -2    3   27 o   70.238   1.3367   48.906   1.3001   45.496   2.2794   53.431   3.0259   67.424   1.6904   73.052   2.0711 -5.628578 2.673331 
1 1 1   -2    3   28 o   54.738   1.8356   30.070   1.4192   31.525   2.8232   28.600   2.8539   56.074   2.5173   53.401   2.6721 2.673038 3.671132 
1 1 1   -2    3   29 o  141.990   1.6672  202.110   3.3461  211.519   6.8413  193.103   6.5495  145.224   2.3554  138.757   2.3601 6.466949 3.334374 
1 1 1   -2    3   30 f   99.898   1.2977  100.271   1.8244   95.352   3.7939  104.829   3.5144   97.518   1.9452  102.279   1.7180 -4.761475 2.595303 
1 1 1   -2    3   31 o   29.608   1.6794   8.7907   0.7017   8.3005   1.3363   9.3327   1.4776   28.744   2.3245   30.473   2.4245 -1.728672 3.358804 
1 1 1   -2    3   32 o  124.017   1.6692  152.711   2.8925  180.904   6.5710  130.542   5.1671  134.083   2.4504  113.951   2.2673 20.13194 3.338367 
1 1 1   -2    3   33 o  101.548   1.4637  102.304   2.0617  115.661   4.8077   92.277   3.6096  107.232   2.2417   95.863   1.8827 11.36932 2.927411 
1 1 1   -2    3   34 o   18.168   2.9028   3.5158   0.7311   2.9276   1.4469   4.1165   1.4776   16.581   4.3202   19.754   3.8783 -3.172869 5.805608 
1 1 1   -2    3   35 o   64.730   1.3706   41.287   1.2027   37.014   2.0029   47.708   3.0106   60.689   1.6502   68.772   2.1888 -8.082405 2.741154 
1 1 1   -2    3   36 o   72.364   1.3805   52.917   1.4092   56.519   2.7924   49.247   2.8447   74.882   1.8646   69.846   2.0364 5.035789 2.761051 
1 1 1   -2    3   37 o   11.901   2.9816   1.3216   0.6296   1.4715   1.1858   1.1520   1.3425   12.167   4.1053   11.636   4.3250 0.5311050 5.963155 
1 1 1   -2    3   38 o   58.764   1.3283   34.939   1.1016   35.270   2.1320   34.585   2.2794   59.078   1.8044   58.450   1.9499 0.6276207 2.656641 
1 1 1   -2    3   39 o   38.018   1.9899   14.865   1.0660   13.001   2.0367   16.911   2.2364   35.500   2.8686   40.535   2.7586 -5.035465 3.979820 
1 1 1   -2    3   40 o   57.519   1.7410   33.931   1.4128   30.772   2.6941   37.414   2.9706   54.711   2.4622   60.327   2.4621 -5.616035 3.481968 
1 1 1   -2    3   41 o   18.538   3.7883   4.0571   1.0475   4.5865   2.2149   3.5819   1.9876   19.605   5.4534   17.472   5.2596 2.132597 7.576502 
1 1 1   -2    3   42 o   9.3907   2.8981   0.0174   0.7187  -0.0246   1.5852   0.0522   1.3148   9.7224   4.2631   9.0589   3.9271 0.6635351 5.796214 
1 1 1   -2    3   43 o   8.9738   2.9880  -1.4684   0.9586  -1.7234   1.7541  -1.1612   2.1135   8.2273   3.9144   9.7203   4.5156 -1.492964 5.975988 
1 1 1   -2    3   44 o   11.117   3.4096   0.4612   0.9843   0.3779   1.8217   0.5591   2.1412   10.681   4.6263   11.552   5.0097 -0.8709869 6.819111 
1 1 1   -2    4    1 o  298.906   4.9717  894.606   29.722  894.606   29.722  ?   ?   298.906   4.9717  ?   ?       ?      ? 
1 1 1   -2    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    4    4 o  236.754   2.1401  560.793   7.1652  553.445   14.242  568.234   14.420  235.193   3.0277  238.315   3.0254 -3.121674 4.280178 
1 1 1   -2    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    4    6 o  321.766   3.4962  1039.75   15.191  1020.34   36.591  1053.53   25.974  319.109   5.7332  324.423   4.0031 -5.314087 6.992468 
1 1 1   -2    4    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    4    8 o  162.733   1.6175  263.526   3.6882  248.061   6.7307  282.274   8.1592  157.482   2.1370  167.985   2.4286 -10.50377 3.234908 
1 1 1   -2    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    4   10 o  400.306   4.3520  1541.36   22.208  1853.28   63.520  1373.69   34.145  430.108   7.3841  370.503   4.6080 59.60538 8.703959 
1 1 1   -2    4   11 o  389.029   3.4715  1508.45   19.013  1404.34   35.466  1628.76   40.984  374.626   4.7336  403.432   5.0794 -28.80588 6.943085 
1 1 1   -2    4   12 o  197.570   2.8346  390.420   11.200  390.420   11.200  ?   ?   197.570   2.8346  ?   ?       ?      ? 
1 1 1   -2    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    4   14 o  388.866   3.4441  1512.00   18.901  1482.63   36.225  1544.04   39.521  384.929   4.7054  392.803   5.0307 -7.874084 6.888293 
1 1 1   -2    4   15 o  492.509   4.3054  2428.17   29.985  2456.95   60.580  2399.95   59.373  495.397   6.1143  489.621   6.0631 5.775696 8.610780 
1 1 1   -2    4   16 o  495.001   4.1778  2452.84   29.239  2393.89   57.459  2513.92   59.532  488.950   5.8757  501.051   5.9407 -12.10098 8.355617 
1 1 1   -2    4   17 o  359.634   3.2358  1294.19   16.437  1315.17   34.010  1274.56   31.811  362.444   4.6918  356.825   4.4574 5.619080 6.471593 
1 1 1   -2    4   18 o  288.198   2.6639  828.855   10.807  788.020   20.205  875.811   23.234  280.600   3.6002  295.795   3.9273 -15.19455 5.327790 
1 1 1   -2    4   19 o  301.477   2.8816  904.519   12.162  979.549   27.083  843.362   22.075  312.727   4.3301  290.227   3.8031 22.49942 5.763108 
1 1 1   -2    4   20 o  189.842   2.2049  355.455   5.7356  325.469   9.7843  397.934   13.861  180.334   2.7128  199.350   3.4765 -19.01544 4.409721 
1 1 1   -2    4   21 o  198.455   1.9674  394.456   5.5167  406.736   10.918  381.914   11.151  201.583   2.7080  195.326   2.8546 6.257843 3.934704 
1 1 1   -2    4   22 o  205.582   2.0564  420.329   5.9341  465.475   13.084  382.857   10.860  215.605   3.0342  195.558   2.7765 20.04692 4.112827 
1 1 1   -2    4   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    4   24 o   53.943   1.2268   29.090   0.9282   23.707   1.7633   35.073   1.9599   48.677   1.8113   59.209   1.6551 -10.53283 2.453568 
1 1 1   -2    4   25 o  158.365   1.6577  250.258   3.7012  232.096   6.9796  270.763   7.8797  152.271   2.2918  164.459   2.3956 -12.18822 3.315351 
1 1 1   -2    4   26 f  122.259   1.5047  148.772   2.5881  133.242   4.7985  166.957   5.6187  115.374   2.0795  129.143   2.1754 -13.76879 3.009428 
1 1 1   -2    4   27 o   57.760   1.2289   33.158   0.9974   28.600   1.8401   38.554   2.1780   53.456   1.7212   62.064   1.7547 -8.607536 2.457898 
1 1 1   -2    4   28 f   77.025   1.1632   59.301   1.2652   63.996   2.6358   54.967   2.4330   79.952   1.6484   74.098   1.6418 5.853813 2.326470 
1 1 1   -2    4   29 o  202.733   2.0513  411.699   5.8366  396.893   10.783  429.170   12.724  198.829   2.7116  206.638   3.0789 -7.809113 4.102680 
1 1 1   -2    4   30 o   14.961   2.8537   2.1490   0.6752   0.6605   1.2165   4.0059   1.5176   10.371   4.0525   19.551   4.0190 -9.179484 5.707469 
1 1 1   -2    4   31 o   76.724   1.3017   59.039   1.4113   62.742   2.8662   55.446   2.7802   79.098   1.8118   74.350   1.8697 4.747856 2.603497 
1 1 1   -2    4   32 o   67.997   1.2626   46.226   1.2066   43.880   2.2364   48.974   2.6204   66.143   1.6906   69.852   1.8757 -3.709099 2.525148 
1 1 1   -2    4   33 o  105.665   1.4890  112.312   2.1913  111.440   4.8599  113.028   3.9905  105.235   2.3091  106.094   1.8807 -0.8586349 2.978023 
1 1 1   -2    4   34 o   37.516   1.6881   14.565   0.8569   9.5662   1.6896   19.710   1.7388   30.761   2.7463   44.272   1.9637 -13.51093 3.376188 
1 1 1   -2    4   35 o   78.880   1.4686   62.588   1.6021   61.680   2.8447   63.759   3.6680   78.299   1.8165   79.461   2.3080 -1.161804 2.937159 
1 1 1   -2    4   36 o   44.066   1.4425   19.538   0.8853   18.954   1.5944   20.266   1.9907   43.368   1.8382   44.764   2.2235 -1.395611 2.884947 
1 1 1   -2    4   37 o   72.236   1.3589   52.469   1.3822   47.063   2.5805   58.706   2.9768   68.261   1.8902   76.212   1.9529 -7.951736 2.717852 
1 1 1   -2    4   38 o   44.197   1.6157   19.766   0.9804   19.151   1.7050   20.598   2.3071   43.490   1.9602   44.904   2.5689 -1.414165 3.231309 
1 1 1   -2    4   39 o   67.980   1.5094   47.181   1.4433   50.322   2.8017   43.844   2.9768   70.399   1.9899   65.561   2.2702 4.837570 3.018844 
1 1 1   -2    4   40 o   26.070   2.4816   7.3405   0.8639   5.2009   1.6742   9.6215   1.7848   21.727   4.0029   30.412   2.9344 -8.684681 4.963279 
1 1 1   -2    4   41 o   10.210   3.0330   0.3256   0.7547   0.8479   1.4838  -0.2150   1.5360   11.031   4.4229   9.3899   4.1513 1.640933 6.065912 
1 1 1   -2    4   42 o   13.932   3.4620   2.0774   0.8675   2.5897   1.4930   1.3670   2.0705   14.966   4.5692   12.897   5.2024 2.069868 6.924021 
1 1 1   -2    4   43 o   46.449   1.9519   22.906   1.2521   24.849   2.3101   20.607   2.7341   48.929   2.3607   43.970   3.1090 4.958939 3.903742 
1 1 1   -2    4   44 o   33.842   2.4646   12.562   1.1791   12.211   2.3101   12.927   2.4084   33.382   3.4602   34.302   3.5106 -0.9204178 4.929210 
1 1 1   -2    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    5    2 o  383.039   4.4921  1469.89   24.325  1507.21   49.696  1434.11   47.647  387.792   6.4075  378.286   6.2977 9.506226 8.984295 
1 1 1   -2    5    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    5    4 o  292.734   3.8493  850.746   15.800  749.859   28.699  974.321   35.153  273.616   5.2443  311.852   5.6361 -38.23611 7.698637 
1 1 1   -2    5    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    5    6 o  327.541   3.5721  1041.19   15.009  1208.71   42.059  948.234   23.338  347.282   6.0554  307.801   3.7911 39.48120 7.144251 
1 1 1   -2    5    7 o  199.343   1.8707  397.441   5.2674  394.398   10.224  400.674   10.866  198.558   2.5745  200.128   2.7147 -1.569489 3.741302 
1 1 1   -2    5    8 o   65.854   0.9472   32.042   0.6690   15.870   0.8755   84.415   2.8355   39.836   1.0989   91.873   1.5431 -52.03677 1.894434 
1 1 1   -2    5    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    5   11 o  434.208   4.7056  1896.67   27.514  1837.29   66.392  1938.70   46.986  428.282   7.7510  440.134   5.3377 -11.85159 9.411101 
1 1 1   -2    5   12 o  169.908   1.7270  282.982   4.0748  230.071   7.1086  354.048   9.5478  151.670   2.3434  188.146   2.5373 -36.47563 3.453954 
1 1 1   -2    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    5   14 o  337.295   3.0033  1136.26   14.282  1181.98   30.250  1095.36   27.055  343.705   4.4006  330.884   4.0883 12.82043 6.006598 
1 1 1   -2    5   15 o  211.959   2.0037  449.537   6.0030  438.402   12.107  460.489   11.907  209.353   2.8915  214.564   2.7747 -5.211258 4.007436 
1 1 1   -2    5   16 o   50.230   0.9446   25.071   0.6669   21.587   1.2349   29.162   1.4500   46.460   1.3290   54.000   1.3426 -7.540245 1.889135 
1 1 1   -2    5   17 f  190.874   1.9427  362.634   5.2130  335.238   9.6338  394.939   11.360  183.061   2.6313  198.687   2.8588 -15.62605 3.885448 
1 1 1   -2    5   18 o  220.753   2.1943  484.302   6.7928  533.655   15.047  443.686   12.383  230.929   3.2579  210.578   2.9403 20.35045 4.388500 
1 1 1   -2    5   19 o  182.258   1.9058  332.341   4.9103  318.102   9.6799  347.001   9.9656  178.295   2.7146  186.220   2.6758 -7.924408 3.811626 
1 1 1   -2    5   20 o  214.353   2.1349  458.273   6.4447  492.865   13.849  428.163   12.055  221.884   3.1207  206.822   2.9142 15.06201 4.269812 
1 1 1   -2    5   21 o   58.315   1.1118   33.056   0.8918   45.966   2.1443   23.863   1.5268   67.788   1.5816   48.842   1.5630 18.94517 2.223585 
1 1 1   -2    5   22 o  297.492   2.7327  886.931   11.496  881.881   22.843  892.047   23.144  296.642   3.8503  298.342   3.8788 -1.699951 5.465380 
1 1 1   -2    5   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    5   24 o  126.419   1.4484  158.148   2.5610  138.289   4.5957  183.143   5.7846  117.559   1.9546  135.279   2.1380 -17.72009 2.896841 
1 1 1   -2    5   25 o  171.006   1.8021  290.581   4.3103  267.697   7.7783  319.024   9.6676  163.526   2.3783  178.487   2.7082 -14.96111 3.604265 
1 1 1   -2    5   26 o  160.093   1.8485  256.914   4.1782  264.072   8.1777  249.437   8.5432  162.384   2.5180  157.802   2.7069 4.581818 3.697011 
1 1 1   -2    5   27 f   44.279   1.5029   19.610   0.9365   22.739   1.9630   16.755   1.7910   47.655   2.0596   40.903   2.1893 6.751968 3.005793 
1 1 1   -2    5   28 o  162.639   1.7838  264.647   4.0882  253.130   7.7076  277.656   8.7060  158.897   2.4254  166.382   2.6163 -7.485260 3.567539 
1 1 1   -2    5   29 o  140.616   1.5995  198.326   3.1761  196.986   6.5403  199.591   6.1747  140.142   2.3335  141.091   2.1882 -0.9490356 3.198944 
1 1 1   -2    5   30 f   50.187   1.2313   25.351   0.8659   30.020   1.7695   20.877   1.6957   54.739   1.6163   45.635   1.8579 9.103642 2.462582 
1 1 1   -2    5   31 o   36.745   1.2858   13.540   0.6680   13.434   1.3148   13.649   1.3578   36.600   1.7962   36.889   1.8404 -0.2891655 2.571639 
1 1 1   -2    5   32 o  104.775   1.4689  110.080   2.1720  116.207   4.5681  104.525   4.1411  107.539   2.1239  102.012   2.0297 5.527473 2.937796 
1 1 1   -2    5   33 o   86.101   1.3533   74.053   1.6302   79.267   3.6311   69.805   2.9583   88.810   2.0443   83.392   1.7737 5.417480 2.706541 
1 1 1   -2    5   34 o   31.271   1.7774   9.4921   0.7574   12.770   1.9139   7.3451   1.2534   35.546   2.6921   26.995   2.3215 8.551348 3.554783 
1 1 1   -2    5   35 o   61.815   1.4140   38.393   1.2331   35.113   2.3439   42.034   2.6020   59.040   1.9851   64.590   2.0142 -5.550209 2.828001 
1 1 1   -2    5   36 o   66.108   1.2792   43.512   1.1675   40.034   2.0275   48.233   2.7525   63.084   1.6070   69.133   1.9907 -6.048973 2.558430 
1 1 1   -2    5   37 o   58.587   1.5545   34.793   1.2879   34.996   2.5682   34.588   2.5835   58.764   2.1852   58.410   2.2116 0.3534393 3.109015 
1 1 1   -2    5   38 o   81.972   1.5132   68.157   1.7516   69.845   3.6403   66.592   3.3761   82.918   2.1951   81.027   2.0833 1.891266 3.026369 
1 1 1   -2    5   39 o   18.810   3.1061   3.6064   0.9189   0.9370   1.5944   7.2376   2.1688   11.595   4.6077   26.026   4.1667 -14.43087 6.212244 
1 1 1   -2    5   40 o   76.572   1.4193   59.224   1.5074   55.188   2.6573   64.515   3.4836   73.724   1.8022   79.421   2.1932 -5.697365 2.838629 
1 1 1   -2    5   41 o   9.9676   2.8839   0.0634   0.7075   1.5421   1.5114  -1.2380   1.3302   12.531   4.6003   7.4047   3.4793 5.125937 5.767842 
1 1 1   -2    5   42 o   32.408   2.2704   11.129   1.0321   10.423   1.8924   11.975   2.2702   31.402   3.0131   33.414   3.3971 -2.012299 4.540811 
1 1 1   -2    5   43 o   41.563   1.9888   18.076   1.1588   16.365   2.1074   20.168   2.5743   39.501   2.6675   43.626   2.9505 -4.124413 3.977553 
1 1 1   -2    5   44 o   11.232   3.7319  -1.8984   1.5575  -0.0922   2.6542  -4.4636   3.7693   11.715   5.2991   10.749   5.2563 0.9659843 7.463837 
1 1 1   -2    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    6    2 o  356.349   5.9147  1272.37   42.154  1272.37   42.154  ?   ?   356.349   5.9147  ?   ?       ?      ? 
1 1 1   -2    6    3 o  102.401   1.2093  104.559   1.5609  103.723   2.4422  106.039   4.3254  101.840   1.1991  102.962   2.1005 -1.121925 2.418615 
1 1 1   -2    6    4 o  413.044   7.1534  1711.28   59.093  1711.28   59.093  ?   ?   413.044   7.1534  ?   ?       ?      ? 
1 1 1   -2    6    5 o  246.335   2.1574  606.806   7.5119  584.232   14.666  630.509   15.400  241.641   3.0346  251.028   3.0674 -9.386230 4.314812 
1 1 1   -2    6    6 o  263.165   2.3950  691.552   8.8871  660.529   16.822  726.297   18.841  256.927   3.2737  269.403   3.4967 -12.47571 4.790040 
1 1 1   -2    6    7 o  279.500   2.6025  765.196   10.018  913.747   24.174  660.065   17.108  302.157   4.0002  256.843   3.3304 45.31381 5.205096 
1 1 1   -2    6    8 o  217.113   2.1006  470.890   6.4110  482.030   13.790  461.211   11.981  219.505   3.1412  214.722   2.7898 4.782837 4.201233 
1 1 1   -2    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    6   10 o  397.716   3.4249  1580.41   19.220  1520.03   36.637  1647.05   40.431  389.746   4.7001  405.687   4.9830 -15.94150 6.849867 
1 1 1   -2    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    6   12 o  311.843   4.2921   0.0000   0.0000  ?   ?   972.935   26.769  ?   ?   311.843   4.2921      ?      ? 
1 1 1   -2    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    6   15 o  431.488   3.7916  1861.04   23.077  1804.75   43.942  1923.30   48.602  424.640   5.1740  438.336   5.5439 -13.69601 7.583246 
1 1 1   -2    6   16 o  359.163   3.1586  1288.30   16.001  1358.49   33.860  1225.40   30.336  368.410   4.5954  349.916   4.3347 18.49365 6.317231 
1 1 1   -2    6   17 o  249.279   2.3246  615.601   8.0582  680.715   18.533  565.512   14.257  260.813   3.5530  237.745   2.9984 23.06778 4.649118 
1 1 1   -2    6   18 o   94.938   1.2068   90.045   1.6175   93.275   3.3792   87.079   3.1027   96.569   1.7496   93.307   1.6626 3.261673 2.413622 
1 1 1   -2    6   19 o  236.185   2.4156  556.180   8.0208  594.991   17.424  523.075   14.862  243.777   3.5738  228.594   3.2508 15.18288 4.831161 
1 1 1   -2    6   20 o  254.879   2.5676  649.678   9.2239  631.421   17.470  670.098   19.541  251.107   3.4787  258.652   3.7775 -7.544220 5.135223 
1 1 1   -2    6   21 o  168.498   1.8520  283.296   4.3905  299.062   9.4679  269.663   8.1869  172.849   2.7388  164.147   2.4938 8.701782 3.704019 
1 1 1   -2    6   22 o   49.205   1.1272   24.199   0.7834   22.416   1.5206   26.094   1.6159   47.337   1.6062   51.072   1.5819 -3.735500 2.254416 
1 1 1   -2    6   23 o  125.860   1.6439  158.577   2.9245  152.264   5.8368  164.917   5.8614  123.346   2.3660  128.373   2.2829 -5.026443 3.287840 
1 1 1   -2    6   24 f   31.939   1.8330   10.972   0.7418   16.232   1.4653   5.5787   1.5022   40.278   1.8190   23.599   3.1828 16.67916 3.665922 
1 1 1   -2    6   25 o  161.663   1.7297  261.108   3.9450  248.015   7.4957  275.656   8.3282  157.398   2.3811  165.928   2.5096 -8.529434 3.459442 
1 1 1   -2    6   26 o  135.138   1.4759  182.932   2.8160  186.738   5.4927  178.928   5.7784  136.586   2.0107  133.690   2.1611 2.896408 2.951867 
1 1 1   -2    6   27 o   11.653   3.1120   0.7855   0.7451  -0.2734   1.6988   1.6128   1.3271   10.270   4.4581   13.036   4.3430 -2.765864 6.223911 
1 1 1   -2    6   28 o  165.414   1.8167  273.953   4.2349  264.733   8.0026  284.316   8.9948  162.483   2.4626  168.345   2.6715 -5.861938 3.633379 
1 1 1   -2    6   29 o   73.032   1.2031   53.466   1.2411   50.224   2.4760   56.724   2.4883   70.807   1.7484   75.257   1.6532 -4.449730 2.406260 
1 1 1   -2    6   30 o  120.481   1.5366  144.594   2.5864  134.265   4.6541  157.514   5.8214  115.703   2.0112  125.259   2.3238 -9.556221 3.073249 
1 1 1   -2    6   31 f   70.587   1.2929   50.321   1.2761   55.072   2.4422   45.121   2.6726   74.120   1.6475   67.053   1.9929 7.066864 2.585712 
1 1 1   -2    6   32 f   12.247   2.8809   1.2787   0.6081   0.4147   1.0783   2.3962   1.3947   9.3477   3.7611   15.146   4.3649 -5.798585 5.761809 
1 1 1   -2    6   33 o   60.494   1.2977   36.680   1.1079   34.910   2.1135   38.630   2.3286   58.969   1.7921   62.019   1.8773 -3.050610 2.595343 
1 1 1   -2    6   34 o   50.945   1.2312   26.064   0.8820   26.195   1.8831   25.949   1.6589   51.051   1.8444   50.839   1.6315 0.2120667 2.462399 
1 1 1   -2    6   35 o   22.677   2.3548   5.3816   0.7224   6.1809   1.3916   4.5189   1.5022   24.676   2.8197   20.678   3.7723 3.998159 4.709658 
1 1 1   -2    6   36 o   47.896   1.5662   23.677   1.0299   17.974   2.1166   29.083   2.0060   42.084   2.5148   53.708   1.8675 -11.62434 3.132344 
1 1 1   -2    6   37 o   37.269   1.7117   14.091   0.8927   14.460   1.9630   13.784   1.6374   37.666   2.6058   36.871   2.2204 0.7955704 3.423496 
1 1 1   -2    6   38 o   54.069   1.5095   29.833   1.1453   26.517   2.3409   33.009   2.2426   51.050   2.2927   57.087   1.9641 -6.037399 3.019016 
1 1 1   -2    6   39 o   19.023   3.0403   3.9866   0.8916   1.4131   1.7295   6.7246   1.8401   12.778   4.8698   25.267   3.6414 -12.48852 6.080679 
1 1 1   -2    6   40 o   16.735   3.4161   3.2068   0.8540   3.0167   1.7050   3.3976   1.7111   16.262   4.8665   17.208   4.7953 -0.9465618 6.832155 
1 1 1   -2    6   41 o   21.524   3.6426   5.4964   1.0962   5.9843   2.1012   4.9643   2.2917   22.768   4.7681   20.281   5.5081 2.486410 7.285195 
1 1 1   -2    6   42 o   28.268   2.8086   8.7949   1.1227   8.6385   2.2211   8.9549   2.2702   28.019   3.9634   28.517   3.9805 -0.4973259 5.617223 
1 1 1   -2    6   43 o   25.605   2.7660   7.2189   0.9952   7.8797   2.1719   6.6601   1.8371   26.567   4.0876   24.642   3.7275 1.925043 5.531919 
1 1 1   -2    6   44 o   12.954   3.6796   0.0822   1.3117   3.1334   2.0675  -5.2132   3.5881   15.801   5.4202   10.107   4.9777 5.694110 7.359121 
1 1 1   -2    7    1 o  258.276   3.1564  666.862   11.511  700.342   24.045  636.112   22.085  264.480   4.5456  252.072   4.3806 12.40871 6.312879 
1 1 1   -2    7    2 o  438.944   7.2173  1932.65   63.360  1932.65   63.360  ?   ?   438.944   7.2173  ?   ?       ?      ? 
1 1 1   -2    7    3 o  224.696   2.4265  505.583   7.6783  575.499   15.809  439.554   14.930  239.817   3.2959  209.576   3.5619 30.24179 4.852904 
1 1 1   -2    7    4 o  318.137   3.4737  998.825   14.509  1080.65   38.203  948.722   23.393  328.395   5.8167  307.878   3.7991 20.51669 6.947441 
1 1 1   -2    7    5 o  329.249   4.1088  1084.03   19.081  1034.50   36.203  1139.21   40.345  321.334   5.6333  337.163   5.9829 -15.82913 8.217654 
1 1 1   -2    7    6 o   52.434   0.7122   26.902   0.5179   34.287   1.2196   21.452   0.9001   58.553   1.0414   46.315   0.9717 12.23814 1.424365 
1 1 1   -2    7    7 o  230.055   2.0794  526.261   6.7083  572.937   14.832  487.716   12.248  239.306   3.0989  220.803   2.7735 18.50369 4.158783 
1 1 1   -2    7    8 o  262.030   2.4564  686.394   9.0953  662.716   17.649  711.573   18.767  257.373   3.4286  266.688   3.5185 -9.315063 4.912764 
1 1 1   -2    7    9 o  442.842   7.6553   0.0000   0.0000  ?   ?   1964.90   67.802  ?   ?   442.842   7.6553      ?      ? 
1 1 1   -2    7   10 o  512.304   6.2735  2626.74   45.344  2538.75   86.434  2723.82   95.382  503.329   8.5862  521.278   9.1489 -17.94879 12.54692 
1 1 1   -2    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    7   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    7   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    7   15 o  315.779   2.8662  995.280   12.762  1054.05   27.095  942.953   24.124  324.565   4.1741  306.994   3.9291 17.57053 5.732434 
1 1 1   -2    7   16 o  311.246   2.7686  965.447   12.123  1038.59   26.244  902.657   22.530  322.147   4.0733  300.345   3.7507 21.80261 5.537107 
1 1 1   -2    7   17 o  251.137   2.2622  629.893   8.0208  586.097   15.366  677.716   16.779  242.023   3.1745  260.251   3.2237 -18.22769 4.524335 
1 1 1   -2    7   18 o  140.972   1.5283  198.756   3.0460  191.511   6.0027  206.220   6.1839  138.364   2.1692  143.579   2.1535 -5.215485 3.056599 
1 1 1   -2    7   19 o  212.068   2.0796  448.897   6.2014  469.754   13.391  430.906   11.551  216.634   3.0907  207.502   2.7833 9.132233 4.159182 
1 1 1   -2    7   20 o  261.359   2.4809  683.551   9.1541  623.170   17.756  747.807   18.896  249.449   3.5591  273.270   3.4574 -23.82065 4.961889 
1 1 1   -2    7   21 o  115.345   1.4456  129.768   2.2508  114.905   3.7110  152.678   5.7201  107.172   1.7313  123.518   2.3155 -16.34634 2.891166 
1 1 1   -2    7   22 o  168.080   1.7464  281.456   4.1312  258.886   7.6831  307.707   8.9364  160.830   2.3886  175.330   2.5485 -14.49954 3.492836 
1 1 1   -2    7   23 o  112.422   1.6106  126.424   2.5535  125.209   4.8814  127.758   5.3545  111.859   2.1819  112.985   2.3695 -1.126411 3.221123 
1 1 1   -2    7   24 o  130.647   1.5669  171.092   2.8875  178.250   5.6371  163.575   5.9197  133.458   2.1119  127.836   2.3154 5.621773 3.133889 
1 1 1   -2    7   25 o  114.111   1.2992  130.204   2.0951  136.999   4.3069  123.768   4.0796  117.007   1.8405  111.214   1.8341 5.793350 2.598328 
1 1 1   -2    7   26 o  147.785   1.6851  218.573   3.5198  228.661   7.2223  208.982   6.8659  151.108   2.3898  144.461   2.3764 6.647537 3.370195 
1 1 1   -2    7   27 o  124.629   1.5374  155.330   2.7062  145.809   5.2101  165.621   5.6310  120.662   2.1590  128.596   2.1894 -7.933556 3.074841 
1 1 1   -2    7   28 o   65.417   1.1176   42.089   1.0087   37.140   1.7357   48.955   2.4084   60.914   1.4247   69.919   1.7223 -9.005466 2.235193 
1 1 1   -2    7   29 o   72.328   1.1360   49.778   1.0997   38.879   1.7603   67.925   2.9307   62.316   1.4124   82.339   1.7796 -20.02287 2.271977 
1 1 1   -2    7   30 o   26.089   1.6953   7.0212   0.5998   4.7432   1.1981   9.3051   1.2012   21.718   2.7583   30.460   1.9717 -8.742680 3.390512 
1 1 1   -2    7   31 o   28.934   1.6917   8.4708   0.6834   9.1238   1.2902   7.7353   1.4531   30.143   2.1402   27.726   2.6204 2.417078 3.383350 
1 1 1   -2    7   32 o   88.055   1.3665   77.377   1.6890   85.005   3.7202   71.034   3.0935   91.988   2.0221   84.122   1.8387 7.865456 2.733076 
1 1 1   -2    7   33 o   76.029   1.3473   58.109   1.4469   61.799   2.9092   54.457   2.8785   78.442   1.8544   73.617   1.9550 4.824738 2.694579 
1 1 1   -2    7   34 o   33.327   1.5551   11.134   0.7141   10.783   1.2503   11.603   1.6650   32.746   1.9091   33.908   2.4552 -1.161415 3.110111 
1 1 1   -2    7   35 o   29.405   1.8821   8.6508   0.7434   8.1592   1.2349   9.3942   1.8678   28.435   2.1715   30.374   3.0746 -1.938890 3.764118 
1 1 1   -2    7   36 o   9.2713   2.7542   0.0253   0.6172   0.8202   1.3916  -0.6083   1.1090   11.047   4.3308   7.4953   3.4041 3.551956 5.508482 
1 1 1   -2    7   37 o   64.077   1.2722   41.434   1.1527   40.474   2.2856   42.412   2.3255   63.325   1.8046   64.828   1.7936 -1.502342 2.544340 
1 1 1   -2    7   38 o   22.048   2.7849   5.3697   0.8084   6.4205   1.4653   4.0765   1.8033   24.978   2.9333   19.119   4.7347 5.859444 5.569718 
1 1 1   -2    7   39 o   40.528   1.4159   16.655   0.8097   15.286   1.5421   18.168   1.7050   38.784   1.9881   42.272   2.0166 -3.488007 2.831868 
1 1 1   -2    7   40 o   34.730   1.7235   12.418   0.8447   11.391   1.6742   13.465   1.7050   33.246   2.5180   36.213   2.3541 -2.967319 3.446979 
1 1 1   -2    7   41 o   9.4907   2.9739  -0.6863   0.8510   0.6359   1.5698  -2.2518   1.8586   10.799   4.4659   8.1823   3.9284 2.616673 5.947830 
1 1 1   -2    7   42 o   35.796   1.9570   13.346   0.9793   10.546   1.7940   16.712   2.1565   31.654   2.8338   39.939   2.6998 -8.284771 3.914016 
1 1 1   -2    7   43 o   45.919   1.7835   22.048   1.1377   22.072   2.0582   22.017   2.5436   46.167   2.2291   45.672   2.7847 0.4955177 3.566983 
1 1 1   -2    7   44 o   13.681   4.0157   1.5418   1.2312   2.1350   1.8002   0.2580   3.8953   13.666   5.0202   13.695   6.2691 -0.2950859E-01 8.031459 
1 1 1   -2    8    1 o  214.016   2.4749  459.379   7.0357  453.368   17.590  463.386   11.726  212.815   4.1328  215.216   2.7242 -2.400970 4.949843 
1 1 1   -2    8    2 o   48.699   0.6711   17.375   0.3484   46.879   1.4899   8.3712   0.4547   68.466   1.0881   28.932   0.7857 39.53308 1.342114 
1 1 1   -2    8    3 o  234.272   2.3152  549.943   6.9924  552.250   11.231  546.137   18.527  234.959   2.3900  233.584   3.9659 1.375031 4.630363 
1 1 1   -2    8    4 o  304.530   3.4339  923.311   13.519  906.798   21.627  950.845   36.062  301.015   3.5923  308.044   5.8534 -7.028351 6.867844 
1 1 1   -2    8    5 o  283.408   3.6480  804.349   14.590  803.085   28.103  805.714   30.342  283.193   4.9618  283.624   5.3490 -0.4316406 7.295947 
1 1 1   -2    8    6 f  220.614   2.0443  485.030   6.3490  452.815   11.846  522.240   13.683  212.753   2.7839  228.475   2.9944 -15.72102 4.088542 
1 1 1   -2    8    7 f  301.505   2.6650  899.512   11.228  1031.64   25.458  795.257   20.088  321.083   3.9643  281.927   3.5626 39.15637 5.329921 
1 1 1   -2    8    8 o  315.763   4.0734   0.0000   0.0000  ?   ?   997.662   25.725  ?   ?   315.763   4.0734      ?      ? 
1 1 1   -2    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    8   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    8   11 o  362.361   3.2298  1313.41   16.534  1407.90   33.798  1222.90   32.370  375.120   4.5050  349.602   4.6295 25.51785 6.459650 
1 1 1   -2    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    8   13 o  203.853   2.0491  413.152   5.8753  466.403   12.780  367.838   10.875  215.937   2.9591  191.769   2.8354 24.16772 4.098256 
1 1 1   -2    8   14 o  313.865   2.9526  985.628   13.106  985.906   26.195  985.349   26.229  313.909   4.1724  313.821   4.1789 0.8877563E-01 5.905268 
1 1 1   -2    8   15 o  409.763   3.6300  1680.79   21.033  1670.58   42.375  1690.85   41.761  408.523   5.1864  411.003   5.0803 -2.479095 7.260058 
1 1 1   -2    8   16 o  114.791   1.3654  130.135   2.1876  151.207   4.9951  113.716   3.8922  122.953   2.0313  106.629   1.8251 16.32459 2.730787 
1 1 1   -2    8   17 o  292.886   2.6928  855.609   11.111  798.784   20.834  920.545   23.808  282.510   3.6874  303.262   3.9253 -20.75183 5.385601 
1 1 1   -2    8   18 o  132.923   1.4577  176.586   2.7369  163.824   5.3115  190.154   5.6463  127.972   2.0753  137.874   2.0476 -9.901573 2.915398 
1 1 1   -2    8   19 o  250.833   2.4321  620.721   8.4876  541.329   14.930  725.320   19.670  232.538   3.2102  269.128   3.6544 -36.58955 4.864163 
1 1 1   -2    8   20 o  166.702   2.5081   0.0000   0.0000  ?   ?   278.105   8.3620  ?   ?   166.702   2.5081      ?      ? 
1 1 1   -2    8   21 o  102.732   2.0513   0.0000   0.0000  ?   ?   105.600   4.2148  ?   ?   102.732   2.0513      ?      ? 
1 1 1   -2    8   22 o   33.470   1.4524   11.320   0.6615   7.2131   1.2319   16.082   1.4285   26.846   2.2943   40.093   1.7815 -13.24619 2.904722 
1 1 1   -2    8   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    8   24 o   25.057   2.0028   6.3250   0.6925   4.4452   1.3056   8.4480   1.4746   21.065   3.0989   29.048   2.5381 -7.983210 4.005672 
1 1 1   -2    8   25 o  112.838   1.3408  127.399   2.1391  128.837   4.3469  126.007   4.2117  113.464   1.9155  112.213   1.8767 1.251106 2.681626 
1 1 1   -2    8   26 o  162.661   1.7236  264.895   3.9631  270.658   8.1101  259.387   7.7506  164.388   2.4668  160.934   2.4080 3.453278 3.447233 
1 1 1   -2    8   27 o   78.644   1.4757   61.738   1.6365   56.199   3.0935   67.959   3.4744   74.912   2.0648   82.375   2.1089 -7.463081 2.951384 
1 1 1   -2    8   28 f  144.462   1.6506  206.644   3.3107  186.470   5.8122  233.343   7.6923  136.404   2.1305  152.520   2.5217 -16.11626 3.301251 
1 1 1   -2    8   29 o   76.668   1.1899   58.705   1.2834   55.929   2.3931   61.916   2.7679   74.725   1.6013   78.610   1.7605 -3.884903 2.379785 
1 1 1   -2    8   30 o   21.820   2.1333   4.9339   0.6105   7.1670   1.3148   2.9983   1.1397   26.710   2.4613   16.931   3.4852 9.779142 4.266684 
1 1 1   -2    8   31 o   58.172   1.3258   33.742   1.0758   31.841   1.9323   36.130   2.4269   56.351   1.7145   59.994   2.0226 -3.642788 2.651518 
1 1 1   -2    8   32 o   58.558   1.2681   34.323   1.0467   32.468   1.9722   36.422   2.2303   56.884   1.7336   60.233   1.8514 -3.349525 2.536293 
1 1 1   -2    8   33 f   51.200   1.2542   26.255   0.9060   24.401   1.7203   28.318   1.9139   49.299   1.7448   53.101   1.8021 -3.802441 2.508342 
1 1 1   -2    8   34 o   56.911   1.2193   32.358   0.9764   28.901   1.8125   36.394   2.1166   53.640   1.6895   60.182   1.7585 -6.541588 2.438591 
1 1 1   -2    8   35 o   39.739   1.8062   16.460   0.9668   22.447   1.9569   10.614   1.9108   47.178   2.0739   32.300   2.9579 14.87774 3.612493 
1 1 1   -2    8   36 o   31.362   1.9774   10.024   0.8768   9.8642   1.7265   10.190   1.7818   31.112   2.7746   31.612   2.8181 -0.5000038 3.954773 
1 1 1   -2    8   37 o   51.255   1.4305   26.475   1.0326   23.252   1.9415   30.136   2.2057   47.936   2.0251   54.574   2.0208 -6.638237 2.860907 
1 1 1   -2    8   38 o   18.584   3.0027   3.7786   0.7516   3.7325   1.2902   3.8431   1.8002   18.633   3.5903   18.535   4.8140 0.9824753E-01 6.005380 
1 1 1   -2    8   39 o   28.605   2.0376   8.4690   0.8240   8.3466   1.6620   8.5893   1.6343   28.385   2.9275   28.826   2.8348 -0.4409027 4.075110 
1 1 1   -2    8   40 o   39.509   1.8653   16.219   1.0292   14.967   2.1903   17.329   1.9415   37.936   2.8869   41.082   2.3630 -3.145775 3.730669 
1 1 1   -2    8   41 o   18.060   3.2710   3.8155   0.9030   5.6003   1.7787   1.9753   1.8340   22.330   4.1380   13.789   5.0669 8.540981 6.541962 
1 1 1   -2    8   42 o   32.270   2.2167   11.098   1.0101   10.878   1.9476   11.336   2.0982   31.995   3.0437   32.544   3.2236 -0.5496883 4.433448 
1 1 1   -2    8   43 o   12.396   3.5075   1.3581   0.9294   1.6712   1.9692   1.0783   1.7603   13.065   5.1431   11.728   4.7708 1.337220 7.015070 
1 1 1   -2    8   44 o   17.298   4.6949   3.7297   1.5898   1.3455   2.6481   7.3114   3.9782   13.225   5.6491   21.371   7.5005 -8.145278 9.389846 
1 1 1   -2    9    1 o  435.061   7.1991  1898.71   62.641  1898.71   62.641  ?   ?   435.061   7.1991  ?   ?       ?      ? 
1 1 1   -2    9    2 o  149.187   1.3129  220.841   2.7458  247.302   6.1071  199.225   4.9889  157.241   1.9420  141.134   1.7674 16.10666 2.625853 
1 1 1   -2    9    3 o  216.990   2.1653  475.506   6.2170  492.727   10.408  449.959   15.440  221.939   2.3448  212.040   3.6408 9.898758 4.330509 
1 1 1   -2    9    4 o  239.312   2.1649  570.882   7.2804  541.458   13.480  605.435   15.830  232.638   2.8972  245.985   3.2177 -13.34702 4.329790 
1 1 1   -2    9    5 o  141.550   1.4683  189.337   2.7468  149.870   4.3192  258.278   7.5448  122.412   1.7642  160.688   2.3477 -38.27602 2.936663 
1 1 1   -2    9    6 o   68.815   0.9115   45.200   0.8449   35.408   1.3670   61.044   2.2118   59.503   1.1487   78.127   1.4155 -18.62422 1.822995 
1 1 1   -2    9    7 f  574.833   9.5073   0.0000   0.0000  ?   ?   3315.70  109.302  ?   ?   574.833   9.5073      ?      ? 
1 1 1   -2    9    8 o  190.948   1.8631  360.936   4.9791  414.624   11.200  317.967   8.9641  203.598   2.7506  178.298   2.5138 25.30020 3.726284 
1 1 1   -2    9    9 o  259.622   2.4011  671.848   8.7756  631.123   16.383  718.826   18.899  251.183   3.2612  268.061   3.5251 -16.87810 4.802244 
1 1 1   -2    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    9   11 o  371.550   3.2128  1378.14   16.843  1298.45   32.010  1466.62   35.546  360.246   4.4428  382.855   4.6422 -22.60870 6.425663 
1 1 1   -2    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    9   14 f  304.409   2.7103  926.528   11.661  884.606   22.767  970.549   23.906  297.354   3.8282  311.464   3.8377 -14.10928 5.420631 
1 1 1   -2    9   15 o  242.064   2.1786  586.174   7.4580  588.165   14.936  584.190   14.896  242.474   3.0799  241.653   3.0821 0.8208466 4.357229 
1 1 1   -2    9   16 o  238.032   2.2116  566.512   7.4335  555.310   14.325  578.595   15.452  235.592   3.0402  240.473   3.2129 -4.881821 4.423241 
1 1 1   -2    9   17 o  165.376   1.7053  271.039   3.9445  304.911   8.8811  243.975   7.0963  174.580   2.5436  156.171   2.2720 18.40956 3.410513 
1 1 1   -2    9   18 o   82.826   1.2059   68.626   1.4123   69.326   2.8047   67.916   2.8447   83.252   1.6845   82.400   1.7261 0.8515015 2.411845 
1 1 1   -2    9   19 o  269.661   2.5925  728.440   9.8804  738.591   19.467  717.978   20.063  271.578   3.5841  267.744   3.7467 3.834045 5.184938 
1 1 1   -2    9   20 o   24.322   2.1346   6.3919   0.6347   2.9245   1.2165   10.174   1.3271   16.755   3.7278   31.889   2.0808 -15.13404 4.269252 
1 1 1   -2    9   21 o  154.411   1.7843  238.322   3.8884  230.083   7.4312  247.363   8.1562  151.620   2.4506  157.203   2.5942 -5.582428 3.568612 
1 1 1   -2    9   22 o  193.285   2.2450  375.757   6.0954  405.332   11.809  344.205   12.598  201.200   2.9346  185.369   3.3982 15.83110 4.489906 
1 1 1   -2    9   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    9   24 o  248.398   2.4256  618.081   8.5113  628.549   17.590  608.268   16.490  250.422   3.5121  246.374   3.3466 4.047333 4.851285 
1 1 1   -2    9   25 o  176.489   1.8376  311.897   4.5835  310.474   8.9702  313.384   9.3727  176.083   2.5472  176.896   2.6492 -0.8131714 3.675100 
1 1 1   -2    9   26 o  183.606   1.9446  337.294   5.0245  329.128   9.4372  346.592   10.746  181.253   2.6033  185.960   2.8893 -4.707245 3.889126 
1 1 1   -2    9   27 o  173.685   4.1795  303.587   14.518  303.587   14.518  ?   ?   173.685   4.1795  ?   ?       ?      ? 
1 1 1   -2    9   28 o  190.195   1.9327  363.183   5.1969  370.566   10.331  355.710   10.457  192.152   2.6883  188.238   2.7776 3.914169 3.865488 
1 1 1   -2    9   29 o   39.167   1.3759   15.536   0.7503   18.687   1.5022   12.392   1.4991   43.185   1.7393   35.150   2.1325 8.035229 2.751839 
1 1 1   -2    9   30 o   33.718   1.7075   11.439   0.8125   12.131   1.6097   10.734   1.6404   34.756   2.3157   32.681   2.5098 2.075634 3.414945 
1 1 1   -2    9   31 o  120.576   1.4328  145.964   2.4430  143.545   4.8753  148.393   4.8968  119.572   2.0386  121.580   2.0138 -2.008102 2.865567 
1 1 1   -2    9   32 o  162.602   1.9318  266.592   4.4399  269.503   9.0808  263.808   8.6876  163.447   2.7779  161.757   2.6854 1.690033 3.863691 
1 1 1   -2    9   33 o   16.921   2.7260   3.0210   0.6720   4.3069   1.3363   1.7203   1.3517   20.607   3.2424   13.234   4.3831 7.372283 5.452039 
1 1 1   -2    9   34 o   64.541   1.2962   41.777   1.1792   39.616   2.2241   44.215   2.5098   62.781   1.7713   66.301   1.8927 -3.519970 2.592312 
1 1 1   -2    9   35 o   72.732   1.5509   53.653   1.5844   46.430   3.1642   60.896   3.1734   67.761   2.3348   77.703   2.0420 -9.942673 3.101766 
1 1 1   -2    9   36 o   57.575   1.4685   33.584   1.1919   30.487   2.3808   36.689   2.3869   54.882   2.1690   60.267   1.9803 -5.384731 2.937040 
1 1 1   -2    9   37 o   39.504   1.7779   15.896   0.9917   17.268   2.0306   14.586   1.9384   41.184   2.4653   37.824   2.5624 3.359993 3.555804 
1 1 1   -2    9   38 o   26.523   2.7782   7.5262   0.9987   5.6771   1.9108   9.5508   2.0920   22.768   4.3517   30.278   3.4547 -7.509724 5.556336 
1 1 1   -2    9   39 o   45.333   1.6891   20.976   1.0791   22.840   2.3071   19.338   2.0275   47.193   2.4443   43.474   2.3319 3.719929 3.378197 
1 1 1   -2    9   40 o   32.532   2.1110   11.084   0.9614   13.028   1.9476   9.1883   1.8985   35.466   2.7458   29.598   3.2071 5.867409 4.221983 
1 1 1   -2    9   41 o   9.9748   3.1379  -0.3934   0.9111   0.3471   1.6957  -1.2534   1.9692   10.594   4.5226   9.3559   4.3510 1.237925 6.275791 
1 1 1   -2    9   42 o   27.944   2.5435   8.5620   0.9912   7.8551   2.1043   9.1914   1.8739   26.605   3.9548   29.283   3.1996 -2.678856 5.087044 
1 1 1   -2    9   43 o   22.147   3.0642   5.5004   0.8739   4.8015   1.3978   6.6662   2.3316   21.041   3.3216   23.254   5.1501 -2.213270 6.128329 
1 1 1   -2    9   44 o   21.857   4.0523   6.6512   1.3963   8.2053   2.1873   3.9076   3.8615   26.791   4.0821   16.922   7.0015 9.869118 8.104605 
1 1 1   -2   10    1 o  166.769   1.5050  278.108   3.5485  271.045   6.9704  285.432   7.2284  164.614   2.1172  168.925   2.1395 -4.311630 3.009997 
1 1 1   -2   10    2 o  191.698   1.7318  367.598   4.6945  368.458   9.4556  366.750   9.3235  191.920   2.4634  191.476   2.4346 0.4445953 3.463516 
1 1 1   -2   10    3 o  194.647   2.0200  381.645   5.1829  391.369   8.6016  366.901   13.041  197.806   2.1743  191.488   3.4051 6.318100 4.040046 
1 1 1   -2   10    4 o  244.519   2.4048  605.146   7.6773  629.259   12.660  567.991   19.507  250.811   2.5238  238.227   4.0942 12.58359 4.809584 
1 1 1   -2   10    5 o  274.854   2.3518  755.763   9.1408  743.476   18.128  768.260   18.438  272.601   3.3250  277.107   3.3269 -4.506409 4.703586 
1 1 1   -2   10    6 o  101.552   1.0865  102.896   1.5496   99.689   2.8754  106.644   3.3608   99.841   1.4400  103.263   1.6273 -3.422913 2.172925 
1 1 1   -2   10    7 o  166.423   1.6351  272.661   3.7901  326.615   8.7583  231.500   6.6816  180.707   2.4233  152.139   2.1959 28.56821 3.270242 
1 1 1   -2   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   10    9 o  329.635   2.8828  1067.68   13.146  1256.28   31.172  930.139   22.733  354.346   4.3985  304.924   3.7276 49.42224 5.765545 
1 1 1   -2   10   10 o  205.349   1.9661  422.024   5.7024  431.665   11.179  411.986   11.640  207.746   2.6905  202.952   2.8676 4.793320 3.932212 
1 1 1   -2   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   10   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   10   13 o  305.796   5.6684  935.989   34.667  935.989   34.667  ?   ?   305.796   5.6684  ?   ?       ?      ? 
1 1 1   -2   10   14 o  231.137   2.2249  533.426   7.2595  566.341   15.228  503.439   13.873  237.937   3.2000  224.338   3.0920 13.59978 4.449772 
1 1 1   -2   10   15 o  364.482   3.2598  1329.25   16.797  1372.65   34.280  1287.56   32.935  370.311   4.6286  358.654   4.5915 11.65787 6.519619 
1 1 1   -2   10   16 o  146.301   1.5469  214.047   3.1984  216.542   6.5556  211.670   6.2454  147.133   2.2278  145.470   2.1466 1.663177 3.093717 
1 1 1   -2   10   17 o  183.671   1.8711  337.512   4.8587  324.630   9.6215  350.653   9.8150  180.130   2.6707  187.212   2.6214 -7.082321 3.742222 
1 1 1   -2   10   18 o  372.005   3.2683  1386.74   17.192  1359.11   34.296  1414.51   34.474  368.284   4.6562  375.727   4.5876 -7.442688 6.536534 
1 1 1   -2   10   19 o  134.658   1.5599  177.794   2.9018  152.694   4.9920  212.641   6.9304  123.541   2.0204  145.775   2.3771 -22.23462 3.119701 
1 1 1   -2   10   20 o  354.449   3.0762  1259.25   15.418  1287.30   31.199  1231.85   30.480  358.350   4.3532  350.548   4.3475 7.802521 6.152328 
1 1 1   -2   10   21 o  157.880   2.5392   0.0000   0.0000  ?   ?   249.495   8.0179  ?   ?   157.880   2.5392      ?      ? 
1 1 1   -2   10   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   10   23 o   83.795   1.2565   70.306   1.4868   75.375   2.9952   65.311   2.9522   86.798   1.7254   80.793   1.8270 6.004410 2.512949 
1 1 1   -2   10   24 o  339.844   3.1345  1158.49   15.054  1124.89   29.248  1194.13   31.018  334.787   4.3682  344.901   4.4966 -10.11346 6.269065 
1 1 1   -2   10   25 o   73.630   1.1839   54.252   1.2325   54.568   2.4361   53.929   2.4945   73.848   1.6494   73.413   1.6989 0.4349899 2.367886 
1 1 1   -2   10   26 o  138.964   1.6553  193.410   3.2501  206.150   6.6079  181.079   6.3959  143.471   2.3029  134.458   2.3784 9.013458 3.310580 
1 1 1   -2   10   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   10   28 o   64.326   1.1226   41.460   1.0187   42.145   1.9692   40.725   2.1105   64.880   1.5175   63.771   1.6547 1.109020 2.245215 
1 1 1   -2   10   29 o   56.596   1.3494   32.163   1.0746   36.849   2.2026   27.700   2.0982   60.633   1.8163   52.558   1.9961 8.075321 2.698762 
1 1 1   -2   10   30 o   61.932   1.2355   38.440   1.0815   37.789   2.1135   39.122   2.2149   61.397   1.7212   62.466   1.7729 -1.069035 2.470969 
1 1 1   -2   10   31 o   82.927   1.3071   68.936   1.5314   73.298   3.1611   64.838   2.9706   85.468   1.8493   80.385   1.8477 5.083481 2.614188 
1 1 1   -2   10   32 o  108.770   1.5297  118.319   2.3191  112.791   4.1656  125.261   5.2316  105.969   1.9655  111.570   2.3446 -5.600220 3.059422 
1 1 1   -2   10   33 o   40.057   1.4386   16.154   0.8048   12.568   1.5268   20.152   1.7019   35.336   2.1604   44.779   1.9003 -9.442787 2.877255 
1 1 1   -2   10   34 o   82.762   1.3300   68.541   1.5347   65.228   2.7587   72.696   3.4591   80.562   1.7121   84.962   2.0357 -4.399345 2.659949 
1 1 1   -2   10   35 o   35.532   1.7491   12.756   0.8639   16.644   1.8770   9.4402   1.6005   40.564   2.3136   30.500   2.6238 10.06431 3.498152 
1 1 1   -2   10   36 o   24.833   2.0797   6.1776   0.7142   4.5404   1.2472   8.3712   1.6712   21.060   2.9611   28.605   2.9211 -7.544958 4.159410 
1 1 1   -2   10   37 o   34.107   1.8491   12.087   0.8655   8.7245   1.7203   15.492   1.7418   29.151   2.9507   39.064   2.2295 -9.912680 3.698263 
1 1 1   -2   10   38 o   27.653   2.4242   7.9968   0.9183   8.1807   1.6220   7.7568   2.1166   28.186   2.8773   27.120   3.9024 1.066618 4.848450 
1 1 1   -2   10   39 o   32.741   1.8925   11.044   0.8557   10.979   1.5206   11.127   1.9569   32.754   2.3213   32.728   2.9896 0.2612686E-01 3.784948 
1 1 1   -2   10   40 o   38.995   1.7761   15.456   0.9563   14.067   1.6589   17.348   2.2579   37.069   2.2375   40.920   2.7589 -3.851006 3.552232 
1 1 1   -2   10   41 o   40.143   2.0210   17.002   1.1049   17.685   1.9446   16.103   2.5590   41.383   2.3495   38.902   3.2890 2.480869 4.041963 
1 1 1   -2   10   42 o   11.732   3.3082   1.1371   0.8167   1.6343   1.8401   0.7404   1.4684   12.875   4.9938   10.588   4.3405 2.287863 6.616447 
1 1 1   -2   10   43 o   15.483   3.5737   2.8211   0.8921   1.8524   1.5452   4.1441   2.1105   12.941   4.6611   18.025   5.4185 -5.084206 7.147446 
1 1 1   -2   10   44 o   13.913   4.2819   1.3508   1.6234   2.4484   2.8324  -0.1229   3.8031   14.693   6.0267   13.133   6.0842 1.559682 8.563781 
1 1 1   -2   11    1 o  149.846   1.4642  223.498   3.0887  203.342   5.7508  246.884   6.6724  142.583   2.0166  157.108   2.1235 -14.52432 2.928498 
1 1 1   -2   11    2 o  446.756   5.3649  2001.30   33.892  1973.05   67.037  2030.18   68.549  443.573   7.5565  449.940   7.6175 -6.366302 10.72974 
1 1 1   -2   11    3 o  355.474   3.4754  1264.32   24.708  1264.32   24.708  ?   ?   355.474   3.4754  ?   ?       ?      ? 
1 1 1   -2   11    4 f  167.815   1.7974  287.965   3.9946  314.487   6.8383  250.709   9.6061  177.324   1.9282  158.307   3.0340 19.01677 3.594885 
1 1 1   -2   11    5 o  285.525   2.5129  814.284   10.132  872.481   21.138  760.713   19.458  295.306   3.5791  275.745   3.5283 19.56104 5.025783 
1 1 1   -2   11    6 o  189.110   1.8346  356.345   4.8896  395.172   10.436  322.111   9.2006  198.766   2.6251  179.454   2.5635 19.31163 3.669146 
1 1 1   -2   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   11    8 o  231.357   2.1503  535.482   7.0340  545.049   14.008  525.834   14.128  233.434   3.0005  229.280   3.0810 4.153275 4.300617 
1 1 1   -2   11    9 o  446.421   3.8149  1993.54   24.067  1954.71   46.836  2034.59   49.505  441.957   5.2987  450.885   5.4898 -8.928162 7.629785 
1 1 1   -2   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   11   12 o  446.767   7.8748  1999.52   70.364  1999.52   70.364  ?   ?   446.767   7.8748  ?   ?       ?      ? 
1 1 1   -2   11   13 o  490.846   5.1896  2396.07   34.003  2326.60   56.374  2501.67   85.687  482.094   5.8468  499.599   8.5756 -17.50455 10.37912 
1 1 1   -2   11   14 o   69.833   0.9731   47.918   0.9459   39.232   1.6650   59.345   2.1903   62.634   1.3292   77.033   1.4217 -14.39891 1.946257 
1 1 1   -2   11   15 o  432.261   3.5979  1869.32   21.967  1814.58   42.390  1928.20   45.595  425.711   4.9788  438.812   5.1952 -13.10117 7.195748 
1 1 1   -2   11   16 o   98.574   1.2115   96.305   1.6613   89.085   2.9460  105.640   3.8093   94.378   1.5608  102.771   1.8533 -8.392715 2.422955 
1 1 1   -2   11   17 o  457.603   3.9622  2086.51   25.457  2286.82   55.966  1919.38   46.697  477.577   5.8593  437.629   5.3353 39.94766 7.924456 
1 1 1   -2   11   18 o   90.609   1.1944   81.991   1.5273   74.244   2.9338   90.403   3.1857   86.152   1.7027   95.067   1.6755 -8.914490 2.388792 
1 1 1   -2   11   19 o  106.409   1.2904  113.297   1.9325  112.856   4.0919  113.692   3.6618  106.211   1.9263  106.608   1.7174 -0.3972397 2.580746 
1 1 1   -2   11   20 o  130.137   1.3974  167.392   2.5438  200.408   5.7354  141.078   4.5711  141.526   2.0263  118.747   1.9247 22.77956 2.794710 
1 1 1   -2   11   21 o  114.737   1.3071  131.422   2.1165  143.723   4.4421  120.226   4.0427  119.854   1.8531  109.619   1.8440 10.23429 2.614274 
1 1 1   -2   11   22 o  162.574   1.8611  263.391   4.2459  248.789   7.8029  280.820   9.3143  157.663   2.4746  167.486   2.7806 -9.823410 3.722264 
1 1 1   -2   11   23 o  139.369   1.5360  194.078   3.0220  204.085   6.3314  184.940   5.7815  142.798   2.2169  135.940   2.1265 6.858063 3.071910 
1 1 1   -2   11   24 o  228.914   2.2237  525.021   7.1887  525.001   13.953  525.041   14.829  228.923   3.0475  228.905   3.2390 0.1800537E-01 4.447324 
1 1 1   -2   11   25 o  186.677   1.8214  348.845   4.7964  344.635   9.1791  353.452   10.045  185.510   2.4740  187.845   2.6739 -2.335159 3.642854 
1 1 1   -2   11   26 o  203.655   2.0661  409.147   5.8355  358.306   10.168  477.622   13.695  189.086   2.6888  218.225   3.1378 -29.13947 4.132257 
1 1 1   -2   11   27 o  121.370   1.5197  147.400   2.5986  151.606   5.5173  143.656   4.9121  122.994   2.2429  119.747   2.0510 3.246918 3.039325 
1 1 1   -2   11   28 o   74.039   1.2927   54.899   1.3506   60.592   2.7802   49.521   2.6266   77.773   1.7873   70.304   1.8680 7.469185 2.585348 
1 1 1   -2   11   29 o   34.396   1.5471   11.876   0.7518   11.154   1.4899   12.611   1.5176   33.339   2.2345   35.453   2.1402 -2.114540 3.094122 
1 1 1   -2   11   30 o   92.388   1.4010   85.978   1.8205   94.323   3.5881   77.384   3.6956   96.976   1.8500   87.800   2.1046 9.176453 2.802076 
1 1 1   -2   11   31 o   99.744   1.3395   99.502   1.8826   92.286   3.5328  107.735   4.0305   95.896   1.8420  103.591   1.9454 -7.695183 2.679067 
1 1 1   -2   11   32 o  122.923   1.5202  151.943   2.6419  156.061   5.2777  147.815   5.2900  124.600   2.1178  121.245   2.1815 3.355362 3.040451 
1 1 1   -2   11   33 o   39.045   1.5221   15.157   0.8272   11.520   1.4868   19.719   1.8647   33.824   2.1979   44.266   2.1063 -10.44151 3.044198 
1 1 1   -2   11   34 o   57.489   1.3983   33.237   1.1331   37.601   2.3654   29.224   2.1750   61.115   1.9352   53.863   2.0190 7.252346 2.796688 
1 1 1   -2   11   35 o   84.015   1.3724   71.224   1.6289   75.129   3.2655   67.338   3.2502   86.331   1.8913   81.698   1.9891 4.633118 2.744745 
1 1 1   -2   11   36 o   48.779   1.6452   24.129   1.1339   22.926   2.1965   25.412   2.3439   47.530   2.3106   50.029   2.3426 -2.499680 3.290389 
1 1 1   -2   11   37 o   52.304   1.6092   27.837   1.1872   25.243   2.3501   30.487   2.3992   49.807   2.3592   54.802   2.1890 -4.995277 3.218316 
1 1 1   -2   11   38 o   43.059   1.6698   19.004   1.0102   20.761   1.9753   17.166   2.0675   45.166   2.1867   40.952   2.5242 4.213612 3.339662 
1 1 1   -2   11   39 o   21.381   3.0750   5.1168   0.9037   4.1349   1.9231   5.9873   1.7050   18.960   4.9995   23.801   3.5816 -4.841763 6.150058 
1 1 1   -2   11   40 o   55.606   1.7977   31.866   1.4129   33.107   2.9030   30.689   2.7525   56.647   2.5624   54.565   2.5222 2.081429 3.595470 
1 1 1   -2   11   41 o   39.560   2.1281   16.754   1.1441   18.500   2.0613   14.577   2.5713   42.263   2.4387   36.856   3.4882 5.406536 4.256137 
1 1 1   -2   11   42 o   14.118   3.3380   2.1484   0.8430   3.5512   1.7480   0.8417   1.6282   17.125   4.8710   11.110   4.5652 6.015339 6.675905 
1 1 1   -2   11   43 o   13.061   3.6703   1.6523   1.0094   2.1719   2.1965   1.2104   1.8678   14.062   5.4555   12.060   4.9115 2.001679 7.340689 
1 1 1   -2   11   44 o   23.642   3.9743   7.5382   1.3119   8.3067   2.1873   6.3867   3.2778   26.848   4.0734   20.435   6.8255 6.412510 7.948596 
1 1 1   -2   12    1 o  536.816   9.0847  2891.90   97.536  2891.90   97.536  ?   ?   536.816   9.0847  ?   ?       ?      ? 
1 1 1   -2   12    2 o  290.815   2.5041  846.208   10.298  841.386   20.714  850.974   20.478  289.990   3.5716  291.640   3.5108 -1.650177 5.008205 
1 1 1   -2   12    3 o  143.301   1.5384  205.981   2.8903  208.048   4.7401  202.752   7.4066  144.231   1.6432  142.372   2.6011 1.858994 3.076706 
1 1 1   -2   12    4 o  440.325   4.4543  1946.73   26.929  1978.46   47.505  1905.20   62.174  444.567   5.3429  436.083   7.1287 8.484344 8.908694 
1 1 1   -2   12    5 o  230.715   2.0620  530.320   6.6959  494.865   12.475  571.398   14.454  222.426   2.8044  239.003   3.0238 -16.57639 4.124039 
1 1 1   -2   12    6 o  429.944   4.3356  1857.40   25.314  1809.09   60.021  1892.63   43.776  425.013   7.0611  434.876   5.0332 -9.863861 8.671278 
1 1 1   -2   12    7 o  148.229   1.5029  219.215   3.1430  234.504   6.6386  205.467   5.9689  153.125   2.1677  143.333   2.0822 9.792480 3.005728 
1 1 1   -2   12    8 o  422.775   3.5654  1787.90   21.307  1749.52   41.650  1828.11   43.625  418.134   4.9805  427.416   5.1034 -9.281433 7.130901 
1 1 1   -2   12    9 o  309.514   2.7867  957.923   12.191  934.689   23.774  982.376   25.021  305.666   3.8889  313.363   3.9924 -7.696960 5.573421 
1 1 1   -2   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   12   11 o  553.343   5.7369  3075.42   43.011  3114.76   73.943  3020.73  102.820  557.755   6.6286  548.932   9.3654 8.822449 11.47389 
1 1 1   -2   12   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   12   13 o  244.576   2.2847  597.728   7.8803  613.306   16.598  583.646   15.004  247.603   3.3517  241.548   3.1057 6.054840 4.569427 
1 1 1   -2   12   14 o  232.271   2.9057  539.698   13.498  539.698   13.498  ?   ?   232.271   2.9057  ?   ?       ?      ? 
1 1 1   -2   12   15 o  143.188   1.4914  205.022   3.0129  206.503   6.2915  203.661   5.7815  143.683   2.1894  142.694   2.0258 0.9892883 2.982835 
1 1 1   -2   12   16 o  240.872   2.2735  576.030   7.6834  649.918   17.013  515.177   14.011  254.841   3.3379  226.904   3.0875 27.93735 4.546915 
1 1 1   -2   12   17 o  138.437   1.4944  191.419   2.9040  195.978   6.2945  187.515   5.3914  139.962   2.2487  136.913   1.9689 3.048508 2.988819 
1 1 1   -2   12   18 o  103.151   1.2828  106.422   1.8704  111.787   3.8001  101.222   3.6833  105.711   1.7974  100.591   1.8308 5.119789 2.565659 
1 1 1   -2   12   19 o   30.158   1.4701   9.3911   0.5952   11.102   1.0813   7.2960   1.3240   33.315   1.6229   27.001   2.4518 6.313457 2.940284 
1 1 1   -2   12   20 o  218.862   2.1404  479.568   6.6240  491.403   13.391  467.982   13.108  221.534   3.0223  216.190   3.0316 5.344635 4.280789 
1 1 1   -2   12   21 o  220.788   2.1778  483.971   6.6895  449.400   11.876  528.559   15.317  211.865   2.8028  229.712   3.3340 -17.84671 4.355569 
1 1 1   -2   12   22 o  151.217   2.9132  228.947   8.8105  228.947   8.8105  ?   ?   151.217   2.9132  ?   ?       ?      ? 
1 1 1   -2   12   23 o  195.147   2.0265  381.382   5.5925  385.588   11.231  377.211   11.139  196.219   2.8619  194.075   2.8698 2.144028 4.052931 
1 1 1   -2   12   24 o  269.461   2.5113  728.371   9.5435  738.714   18.395  717.219   19.833  271.481   3.3879  267.441   3.7079 4.039581 5.022593 
1 1 1   -2   12   25 o   45.280   1.2938   20.469   0.8229   19.778   1.5268   21.277   1.7848   44.455   1.7172   46.105   1.9356 -1.649452 2.587553 
1 1 1   -2   12   26 o  118.160   1.5063  139.465   2.4995  134.793   4.6326  144.940   5.4282  116.026   1.9963  120.293   2.2563 -4.266548 3.012650 
1 1 1   -2   12   27 o   20.387   2.3336   4.1750   0.6720   4.2639   1.3916   4.0919   1.2995   20.594   3.3786   20.180   3.2197 0.4147968 4.667105 
1 1 1   -2   12   28 o   49.685   1.1592   24.720   0.8127   27.285   1.6712   22.290   1.5821   52.196   1.6008   47.174   1.6769 5.022457 2.318305 
1 1 1   -2   12   29 o  217.656   2.1869  477.006   6.7309  469.420   13.336  484.737   13.591  215.911   3.0882  219.400   3.0972 -3.489822 4.373746 
1 1 1   -2   12   30 o   62.735   1.2318   39.056   1.0629   36.566   1.8371   42.473   2.5221   60.407   1.5206   65.062   1.9382 -4.654957 2.463499 
1 1 1   -2   12   31 o   58.550   1.2711   34.730   1.0385   39.856   2.0275   29.347   2.1289   63.043   1.6081   54.058   1.9691 8.984398 2.542259 
1 1 1   -2   12   32 o  129.158   1.6992  168.153   3.0891  171.153   5.8890  164.843   6.4973  130.424   2.2576  127.893   2.5401 2.530937 3.398409 
1 1 1   -2   12   33 o   49.160   1.4647   24.252   1.0155   26.908   2.1443   21.863   1.9292   51.709   2.0734   46.611   2.0695 5.097542 2.929448 
1 1 1   -2   12   34 o   46.949   1.5257   21.847   0.9970   17.996   1.7541   26.920   2.3101   42.252   2.0758   51.645   2.2366 -9.392265 3.051393 
1 1 1   -2   12   35 o   34.822   1.9161   12.368   0.9392   13.640   1.8708   11.087   1.8862   36.657   2.5518   32.987   2.8590 3.670326 3.832206 
1 1 1   -2   12   36 o   27.080   2.3006   7.5758   0.8739   7.1639   1.8432   7.9473   1.6620   26.316   3.5021   27.844   2.9843 -1.528805 4.601189 
1 1 1   -2   12   37 o   17.972   3.1075   3.5528   0.7900   2.7924   1.5237   4.3715   1.6404   15.948   4.5515   19.995   4.2320 -4.047059 6.214978 
1 1 1   -2   12   38 o   28.538   2.3460   8.5853   0.9207   9.3819   1.6865   7.6278   2.0275   30.181   2.7940   26.895   3.7693 3.286194 4.691956 
1 1 1   -2   12   39 o   23.004   2.5171   5.7066   0.7826   7.2100   1.6159   4.2947   1.5176   26.287   3.0735   19.720   3.9872 6.566725 5.034293 
1 1 1   -2   12   40 o   26.196   2.3478   7.1645   0.8590   5.6678   1.5544   9.0132   1.9200   23.156   3.3564   29.235   3.2837 -6.078718 4.695545 
1 1 1   -2   12   41 o   19.282   3.1557   4.2375   0.8227   3.7908   1.4131   4.8599   1.9692   18.312   3.9702   20.253   4.9062 -1.941139 6.311378 
1 1 1   -2   12   42 o   41.509   1.9374   18.097   1.1222   17.827   2.0459   18.426   2.4852   41.355   2.4736   41.662   2.9826 -0.3068008 3.874893 
1 1 1   -2   12   43 o   10.318   3.3682  -0.8171   1.1305  -0.4178   2.5037  -1.1459   2.0613   11.147   5.0765   9.4894   4.4280 1.657842 6.736341 
1 1 1   -2   13    1 o  117.834   1.1983  138.049   1.9850  152.896   4.3346  125.507   3.6618  123.644   1.7528  112.024   1.6344 11.62015 2.396600 
1 1 1   -2   13    2 o   36.986   0.6884   13.186   0.3481   17.778   0.8694   10.119   0.5806   42.163   1.0310   31.810   0.9126 10.35260 1.376871 
1 1 1   -2   13    3 o  164.758   1.7746  259.991   3.5585  236.148   5.2777  309.344   10.924  153.663   1.7173  175.853   3.1060 -22.18993 3.549135 
1 1 1   -2   13    4 o  174.293   1.8058  307.024   4.1525  319.162   6.9335  288.900   10.353  178.640   1.9406  169.946   3.0459 8.694855 3.611557 
1 1 1   -2   13    5 f  130.244   1.6984  170.751   2.9448  175.217   4.9521  164.198   7.2653  132.363   1.8706  128.125   2.8352 4.238266 3.396742 
1 1 1   -2   13    6 o  498.485   5.0888  2487.74   34.157  2492.40   83.377  2484.50   57.861  498.755   8.3585  498.215   5.8068 0.5406189 10.17764 
1 1 1   -2   13    7 o  281.701   2.5358  792.268   10.075  831.258   21.295  757.253   19.123  288.263   3.6937  275.138   3.4752 13.12494 5.071519 
1 1 1   -2   13    8 o  281.733   2.4827  793.919   9.8811  796.781   20.327  791.211   19.228  282.225   3.6013  281.241   3.4183 0.9833374 4.965313 
1 1 1   -2   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   13   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   13   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   13   12 o  120.129   1.6337  135.635   2.4562  115.194   3.6772  176.757   7.3974  107.323   1.7131  132.934   2.7824 -25.61025 3.267462 
1 1 1   -2   13   13 o  266.715   2.3865  711.144   8.9954  744.278   18.509  679.815   17.501  272.754   3.3929  260.676   3.3569 12.07800 4.772919 
1 1 1   -2   13   14 f  164.632   1.6485  271.094   3.8270  270.750   7.3267  271.469   8.0118  164.525   2.2266  164.739   2.4317 -0.2143250 3.297098 
1 1 1   -2   13   15 f  289.869   2.6515  840.144   10.856  812.777   20.942  869.603   22.542  284.977   3.6743  294.761   3.8238 -9.783997 5.303031 
1 1 1   -2   13   16 o  189.747   1.8194  360.179   4.8740  359.135   9.4218  361.298   10.098  189.465   2.4864  190.029   2.6569 -0.5635071 3.638854 
1 1 1   -2   13   17 o  242.513   2.2116  588.619   7.5827  593.670   15.418  583.732   14.921  243.534   3.1655  241.492   3.0893 2.041306 4.423152 
1 1 1   -2   13   18 o  171.938   1.7691  295.920   4.2999  288.660   8.6446  303.105   8.5555  169.837   2.5450  174.039   2.4579 -4.201797 3.538119 
1 1 1   -2   13   19 o  192.667   1.9553  370.272   5.2887  353.584   9.7597  390.012   11.545  187.956   2.5963  197.378   2.9245 -9.421555 3.910665 
1 1 1   -2   13   20 o  203.759   2.0189  415.719   5.8167  421.681   11.585  409.706   11.683  205.229   2.8223  202.289   2.8877 2.940460 4.037836 
1 1 1   -2   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   13   22 o  366.039   3.2701  1342.48   16.885  1300.90   32.164  1388.44   35.546  360.120   4.4657  371.957   4.7783 -11.83670 6.540203 
1 1 1   -2   13   23 o   37.848   1.5342   14.523   0.7976   15.855   1.4500   12.896   1.7725   39.805   1.8213   35.891   2.4694 3.914585 3.068381 
1 1 1   -2   13   24 o  204.941   2.8720   0.0000   0.0000  ?   ?   420.741   11.772  ?   ?   204.941   2.8720      ?      ? 
1 1 1   -2   13   25 o   81.006   1.2469   65.630   1.4270   63.977   2.7648   67.393   2.9491   79.954   1.7290   82.058   1.7970 -2.104134 2.493705 
1 1 1   -2   13   26 o   36.211   2.0785   13.133   1.5053   13.133   1.5053  ?   ?    36.211   2.0785  ?   ?       ?      ? 
1 1 1   -2   13   27 o  100.914   1.4169  102.174   2.0142  104.918   3.8707   99.198   4.1994  102.339   1.8911   99.488   2.1105 2.850403 2.833831 
1 1 1   -2   13   28 o   73.951   1.1798   54.765   1.2297   61.895   2.5467   48.107   2.3777   78.607   1.6199   69.294   1.7157 9.312828 2.359565 
1 1 1   -2   13   29 o   24.836   2.1283   6.1066   0.7268   5.4743   1.2442   6.9949   1.7480   23.334   2.6660   26.337   3.3184 -3.003420 4.256687 
1 1 1   -2   13   30 o   25.691   2.0940   6.7087   0.7444   8.6938   1.5544   4.8845   1.4285   29.390   2.6445   21.993   3.2476 7.396503 4.188087 
1 1 1   -2   13   31 o   34.984   1.5385   12.096   0.7495   9.9656   1.3210   14.890   1.7326   31.490   2.0974   38.477   2.2515 -6.987329 3.077060 
1 1 1   -2   13   32 o   87.092   1.3317   75.980   1.6358   68.757   3.1058   84.016   3.4560   82.733   1.8770   91.451   1.8895 -8.717659 2.663362 
1 1 1   -2   13   33 o   26.058   2.1807   6.9074   0.7669   6.9980   1.3117   6.7799   1.8463   26.329   2.4911   25.786   3.5799 0.5425053 4.361335 
1 1 1   -2   13   34 o   30.137   1.6996   9.0562   0.7086   8.1623   1.2319   10.267   1.6681   28.442   2.1656   31.832   2.6202 -3.390253 3.399287 
1 1 1   -2   13   35 o   26.351   2.2993   7.1092   0.8558   6.7492   1.6466   7.4987   1.7818   25.667   3.2077   27.036   3.2951 -1.369883 4.598570 
1 1 1   -2   13   36 o   11.440   3.2103   0.7581   0.7047   0.2304   1.0936   1.7142   1.9814   8.8922   3.7055   13.987   5.2434 -5.095179 6.420553 
1 1 1   -2   13   37 o   32.727   1.7527   10.931   0.8109   10.832   1.6404   11.028   1.6036   32.569   2.5184   32.885   2.4382 -0.3156242 3.505325 
1 1 1   -2   13   38 o   47.254   1.6239   22.617   1.0764   27.095   2.3654   18.877   1.9753   51.512   2.2960   42.996   2.2971 8.515663 3.247802 
1 1 1   -2   13   39 o   17.210   3.3826   3.4046   0.8621   3.8738   1.6220   2.8723   1.8401   18.496   4.4354   15.923   5.1084 2.572575 6.765267 
1 1 1   -2   13   40 o   37.753   2.3111   14.986   1.2278   13.293   2.2825   16.957   2.6573   35.490   3.2157   40.016   3.3203 -4.525677 4.622243 
1 1 1   -2   13   41 o   39.057   1.9732   15.879   1.0669   21.350   2.3685   11.394   1.9415   45.245   2.6174   32.869   2.9534 12.37677 3.946338 
1 1 1   -2   13   42 o   14.225   3.6032   2.2573   0.9258   1.8094   1.8125   2.7249   1.8924   13.248   5.0038   15.202   5.1861 -1.954276 7.206491 
1 1 1   -2   13   43 o   16.605   3.6082   3.3580   0.8851   3.0413   1.4254   3.8769   2.3347   15.974   4.3466   17.236   5.7605 -1.261819 7.216345 
1 1 1   -2   14    1 o  303.202   2.5710  918.812   11.013  885.574   21.280  954.464   22.825  297.526   3.5761  308.878   3.6948 -11.35156 5.142003 
1 1 1   -2   14    2 o  340.741   2.8910  1161.33   13.928  1127.82   27.408  1195.96   28.318  335.745   4.0817  345.738   4.0953 -9.993134 5.782007 
1 1 1   -2   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   14    4 o  339.860   3.4606  1160.36   16.300  1196.48   29.537  1115.88   36.372  345.813   4.2707  333.908   5.4465 11.90530 6.921202 
1 1 1   -2   14    5 o  413.889   4.2491  1702.47   23.434  1654.06   38.756  1776.51   59.271  406.576   4.7662  421.203   7.0359 -14.62662 8.498292 
1 1 1   -2   14    6 o  465.484   4.9701  2152.91   30.183  2242.08   79.482  2098.31   48.664  473.065   8.4007  457.902   5.3137 15.16248 9.940228 
1 1 1   -2   14    7 o  413.921   5.1121  1715.62   29.924  1728.80   60.180  1702.59   59.520  415.501   7.2419  412.341   7.2173 3.159821 10.22424 
1 1 1   -2   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   14   10 o  455.351   5.3327  2075.12   48.565  2075.12   48.565  ?   ?   455.351   5.3327  ?   ?       ?      ? 
1 1 1   -2   14   11 o  481.218   4.7916  2344.81   31.864  2560.78   58.761  2088.96   69.611  505.784   5.8089  456.651   7.6220 49.13315 9.583196 
1 1 1   -2   14   12 o  107.260   1.6740  115.059   3.5912  115.059   3.5912  ?   ?   107.260   1.6740  ?   ?       ?      ? 
1 1 1   -2   14   13 o  230.403   2.1531  527.736   6.9752  595.679   15.209  470.181   12.884  244.012   3.1165  216.793   2.9715 27.21834 4.306107 
1 1 1   -2   14   14 o  141.407   1.4969  196.943   2.9450  170.315   5.1763  232.089   6.8321  130.490   1.9834  152.323   2.2426 -21.83311 2.993883 
1 1 1   -2   14   15 o  236.289   2.1683  558.494   7.2434  572.276   14.770  545.230   14.214  239.148   3.0881  233.431   3.0446 5.717438 4.336581 
1 1 1   -2   14   16 o  233.744   2.1358  546.632   7.0569  555.141   14.426  538.484   13.815  235.521   3.0626  231.966   2.9778 3.555206 4.271590 
1 1 1   -2   14   17 o   20.899   1.7709   4.4680   0.5018   5.0657   0.9062   3.7263   1.1244   22.502   2.0137   19.295   2.9136 3.207354 3.541735 
1 1 1   -2   14   18 o  113.794   1.3018  129.519   2.0946  127.414   4.1257  131.690   4.2547  112.855   1.8279  114.733   1.8542 -1.877518 2.603673 
1 1 1   -2   14   19 o  197.954   2.0014  392.079   5.5916  386.771   10.743  397.842   11.661  196.565   2.7326  199.344   2.9249 -2.778748 4.002807 
1 1 1   -2   14   20 f  285.950   2.6555  814.855   10.671  748.747   19.667  893.272   23.329  273.366   3.5972  298.533   3.9072 -25.16733 5.310946 
1 1 1   -2   14   21 o  180.931   2.6996  327.696   9.7690  327.696   9.7690  ?   ?   180.931   2.6996  ?   ?       ?      ? 
1 1 1   -2   14   22 o  181.108   1.8875  327.658   4.8103  341.121   10.328  315.921   9.0040  184.572   2.7978  177.645   2.5343 6.926941 3.774988 
1 1 1   -2   14   23 o  191.787   1.9519  366.596   5.2478  346.005   9.6000  391.425   11.575  185.893   2.5821  197.682   2.9278 -11.78864 3.903739 
1 1 1   -2   14   24 o   88.287   1.2966   76.727   1.5891   66.570   2.7740   90.347   3.7202   81.564   1.7005   95.010   1.9578 -13.44606 2.593210 
1 1 1   -2   14   25 f   12.653   2.7256   0.8027   0.7004   3.3669   1.4868  -1.4807   1.3240   17.946   4.2106   7.3603   3.4622 10.58556 5.451221 
1 1 1   -2   14   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   14   27 o  166.180   1.8153  277.115   4.2485  277.288   8.0763  276.922   8.9641  166.265   2.4287  166.095   2.6985 0.1692047 3.630505 
1 1 1   -2   14   28 o  121.021   2.0980  146.906   5.0780  146.906   5.0780  ?   ?   121.021   2.0980  ?   ?       ?      ? 
1 1 1   -2   14   29 o  112.340   1.4095  126.627   2.2381  127.408   4.4022  125.820   4.5527  112.700   1.9531  111.981   2.0328 0.7191162 2.818989 
1 1 1   -2   14   30 o   65.710   1.2129   43.405   1.1233   40.289   2.2825   46.424   2.2118   63.374   1.8008   68.047   1.6252 -4.673931 2.425760 
1 1 1   -2   14   31 f  113.064   1.4458  127.969   2.2962  121.522   4.2455  135.564   5.0012  110.003   1.9297  116.125   2.1534 -6.121536 2.891510 
1 1 1   -2   14   32 o   65.563   1.3473   43.611   1.2311   48.897   2.3593   37.844   2.5743   69.791   1.6903   61.334   2.0986 8.456886 2.694653 
1 1 1   -2   14   33 o   47.140   1.4736   22.465   0.9742   26.373   1.9876   18.708   1.9108   51.199   1.9410   43.082   2.2176 8.116718 2.947109 
1 1 1   -2   14   34 o   14.798   3.0068   2.1092   0.7657   0.3011   1.5329   3.9137   1.5299   10.488   4.3798   19.107   4.1207 -8.619241 6.013587 
1 1 1   -2   14   35 o   47.405   1.6060   23.088   1.0533   26.554   2.0060   19.255   2.2180   51.284   1.9558   43.526   2.5479 7.758060 3.211957 
1 1 1   -2   14   36 o   11.922   3.1668   0.9290   0.7630   2.1811   1.6712  -0.1229   1.4039   14.543   4.8736   9.3002   4.0452 5.242855 6.333683 
1 1 1   -2   14   37 o   10.295   3.1693  -0.1538   0.8741   0.3348   1.7019  -0.6697   1.7971   10.862   4.5793   9.7281   4.3826 1.133821 6.338504 
1 1 1   -2   14   38 o   13.728   3.3364   1.8394   0.8104   2.4822   1.2995   0.7741   2.1535   14.974   4.1809   12.483   5.2005 2.491391 6.672722 
1 1 1   -2   14   39 o   14.457   3.2573   2.2594   0.7851   3.1058   1.5299   1.3670   1.6128   16.539   4.5042   12.375   4.7065 4.164101 6.514553 
1 1 1   -2   14   40 o   47.405   1.8077   23.045   1.1972   20.392   2.1412   26.410   2.7156   44.438   2.4092   50.371   2.6956 -5.933651 3.615328 
1 1 1   -2   14   41 o   13.916   2.6896   1.7001   0.7175   4.4421   1.4991  -0.8172   1.3763   19.840   3.9175   7.9925   3.6863 11.84749 5.379200 
1 1 1   -2   14   42 o   31.639   2.2954   10.662   1.0149   12.005   2.2917   9.5938   1.8217   33.273   3.4438   30.005   3.0356 3.267206 4.590755 
1 1 1   -2   14   43 o   21.071   3.9632   5.9423   1.5310   8.8136   2.4207   1.0015   4.1656   27.600   4.3854   14.543   6.6028 13.05722 7.926483 
1 1 1   -2   15    1 o  437.723   3.5840  1916.38   22.170  1871.03   43.146  1964.31   45.604  432.404   4.9891  443.042   5.1467 -10.63754 7.167944 
1 1 1   -2   15    2 o  158.986   1.4756  252.478   3.3132  242.166   6.3713  263.651   6.9028  155.608   2.0472  162.363   2.1257 -6.755539 2.951250 
1 1 1   -2   15    3 o  253.222   2.5194  632.163   8.1030  607.282   12.647  676.528   22.552  246.409   2.5663  260.035   4.3362 -13.62639 5.038765 
1 1 1   -2   15    4 o  365.687   3.5670  1331.21   16.647  1311.61   26.302  1365.02   45.349  362.098   3.6320  369.277   6.1402 -7.178772 7.133964 
1 1 1   -2   15    5 o  211.071   2.1772  454.452   6.0226  487.480   10.098  405.639   14.924  220.774   2.2869  201.368   3.7056 19.40587 4.354442 
1 1 1   -2   15    6 o  281.743   2.7448  810.731   10.297  885.101   17.753  708.037   24.515  297.471   2.9840  266.015   4.6077 31.45667 5.489585 
1 1 1   -2   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   15    9 o  306.084   2.6147  937.015   11.316  956.076   23.022  918.589   22.254  309.144   3.7234  303.024   3.6719 6.119720 5.229424 
1 1 1   -2   15   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   15   11 o  589.737   4.8368  3481.91   40.324  3381.96   78.950  3586.25   82.422  581.097   6.7932  598.377   6.8871 -17.28046 9.673673 
1 1 1   -2   15   12 o   67.930   1.0637   44.951   0.9972   57.502   2.4023   36.044   1.7050   75.826   1.5841   60.034   1.4200 15.79195 2.127377 
1 1 1   -2   15   13 o  123.916   1.3802  153.564   2.4175  154.543   4.9306  152.623   4.7432  124.302   1.9833  123.529   1.9199 0.7737579 2.760309 
1 1 1   -2   15   14 o  285.466   2.5490  815.244   10.287  841.727   20.994  789.798   20.171  290.009   3.6195  280.923   3.5901 9.086395 5.098018 
1 1 1   -2   15   15 o  157.938   1.6256  249.458   3.6295  255.139   7.4127  244.009   7.1117  159.699   2.3208  156.178   2.2768 3.520920 3.251169 
1 1 1   -2   15   16 o  155.963   1.5931  243.280   3.5084  240.798   6.7768  245.944   7.2745  155.141   2.1841  156.785   2.3199 -1.644150 3.186245 
1 1 1   -2   15   17 o   96.740   1.8450   93.622   3.5697   93.622   3.5697  ?   ?    96.740   1.8450  ?   ?       ?      ? 
1 1 1   -2   15   18 o  108.896   1.2790  118.734   1.9650  115.860   4.0550  121.436   3.8123  107.614   1.8841  110.177   1.7301 -2.562889 2.557919 
1 1 1   -2   15   19 o  183.705   1.8757  335.829   4.8323  311.863   8.8289  364.806   10.675  176.517   2.5009  190.892   2.7961 -14.37465 3.751358 
1 1 1   -2   15   20 o  217.031   2.7456  476.829   7.9352  496.797   13.428  447.980   19.400  222.739   3.0142  211.324   4.5900 11.41479 5.491260 
1 1 1   -2   15   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   15   22 o  187.526   2.0050  351.666   5.3078  337.370   10.162  367.297   11.111  183.549   2.7682  191.504   2.9011 -7.955093 4.009933 
1 1 1   -2   15   23 o  217.871   3.1070   0.0000   0.0000  ?   ?   475.594   13.538  ?   ?   217.871   3.1070      ?      ? 
1 1 1   -2   15   24 o   93.110   1.1727   86.794   1.5429   91.410   3.0996   82.219   3.0720   95.578   1.6215   90.642   1.6946 4.935219 2.345410 
1 1 1   -2   15   25 o   61.646   1.2925   37.746   1.1082   35.340   1.9692   40.842   2.5344   59.422   1.6569   63.869   1.9841 -4.446495 2.584934 
1 1 1   -2   15   26 o   42.965   1.4067   18.397   0.8326   17.787   1.4561   19.212   1.9446   42.146   1.7275   43.783   2.2207 -1.636951 2.813481 
1 1 1   -2   15   27 o   79.673   1.1292   63.386   1.2569   61.600   2.2856   65.569   2.7924   78.439   1.4569   80.908   1.7257 -2.468361 2.258453 
1 1 1   -2   15   28 o   37.330   1.3840   13.918   0.7280   12.620   1.3670   15.397   1.5575   35.477   1.9266   39.183   1.9875 -3.706253 2.768019 
1 1 1   -2   15   29 o   12.141   3.1095   1.1753   0.6990   1.8094   1.4807   0.6083   1.3240   13.714   4.5875   10.567   4.1991 3.146145 6.219096 
1 1 1   -2   15   30 o   65.289   1.3016   42.098   1.1680   38.041   1.9999   47.794   2.8078   61.593   1.6235   68.985   2.0351 -7.392456 2.603292 
1 1 1   -2   15   31 o   56.114   1.3439   31.198   1.0535   26.435   1.8801   37.269   2.3962   51.315   1.8319   60.913   1.9669 -9.597687 2.687809 
1 1 1   -2   15   32 o   64.478   1.2741   41.778   1.1612   43.460   2.3286   40.105   2.3163   65.778   1.7700   63.178   1.8331 2.599800 2.548209 
1 1 1   -2   15   33 o   58.646   1.3569   34.461   1.1156   36.621   2.4576   32.665   2.0429   60.298   2.0379   56.994   1.7922 3.304207 2.713829 
1 1 1   -2   15   34 o   50.436   1.4925   25.407   1.0413   23.473   1.8186   27.998   2.4361   48.264   1.8841   52.608   2.3153 -4.344639 2.985024 
1 1 1   -2   15   35 o   54.314   1.4414   29.873   1.1025   30.714   2.1166   28.960   2.3009   55.146   1.9191   53.481   2.1512 1.665428 2.882773 
1 1 1   -2   15   36 o   32.631   1.8147   10.815   0.8326   9.1668   1.5606   12.700   1.7848   29.969   2.6037   35.294   2.5285 -5.325560 3.629384 
1 1 1   -2   15   37 o   13.908   3.0028   1.5858   0.7646  -0.3748   1.3763   4.0366   1.7203   8.7744   3.8979   19.042   4.5687 -10.26778 6.005575 
1 1 1   -2   15   38 o   29.447   2.4005   9.1055   0.9954   10.331   2.0459   7.9442   1.9384   31.434   3.2544   27.459   3.5296 3.974768 4.800963 
1 1 1   -2   15   39 o   33.102   2.2705   11.329   1.0446   9.9410   1.8340   13.167   2.4269   30.891   2.9684   35.312   3.4364 -4.420448 4.540952 
1 1 1   -2   15   40 o   37.699   1.8079   14.729   0.9613   16.438   2.0091   13.160   1.8432   39.811   2.5233   35.587   2.5897 4.223640 3.615710 
1 1 1   -2   15   41 o   12.459   3.4777   0.5965   1.0522   3.0290   2.1012  -1.8432   2.1074   15.833   5.4611   9.0852   4.3073 6.747884 6.955344 
1 1 1   -2   15   42 o   25.411   2.8626   7.2144   1.0188   6.6324   1.8524   7.9258   2.2641   24.455   3.7873   26.367   4.2934 -1.911415 5.725156 
1 1 1   -2   15   43 o   25.613   4.0489   8.2055   1.3488   6.6017   2.1658   10.853   3.5758   23.247   4.8201   27.980   6.5071 -4.733490 8.097859 
1 1 1   -2   16    1 o  360.585   2.9714  1298.01   15.119  1378.95   31.875  1224.96   28.760  371.253   4.2929  349.917   4.1096 21.33557 5.942848 
1 1 1   -2   16    2 o  169.045   1.5452  285.785   3.6936  284.427   7.3083  287.173   7.4680  168.639   2.1668  169.451   2.2036 -0.8118591 3.090472 
1 1 1   -2   16    3 o   41.753   1.3648   0.0000   0.0000  ?   ?    17.434   1.1397  ?   ?    41.753   1.3648      ?      ? 
1 1 1   -2   16    4 o  219.155   2.1677  490.621   6.3820  542.493   11.213  422.092   14.813  232.897   2.4072  205.413   3.6057 27.48346 4.335420 
1 1 1   -2   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   16    8 o  206.943   2.5531  408.042   6.6290  359.126   10.015  503.820   19.609  189.487   2.6426  224.399   4.3691 -34.91121 5.106133 
1 1 1   -2   16    9 o  156.949   2.9565  246.393   9.2805  246.393   9.2805  ?   ?   156.949   2.9565  ?   ?       ?      ? 
1 1 1   -2   16   10 o  259.805   2.4322  674.851   8.9300  693.832   18.383  656.919   17.366  263.354   3.4901  256.256   3.3884 7.098267 4.864394 
1 1 1   -2   16   11 o  168.130   1.7164  282.978   4.0764  296.386   8.1070  269.417   8.1992  172.140   2.3548  164.119   2.4979 8.020767 3.432870 
1 1 1   -2   16   12 o  115.687   1.2112  130.428   1.9317  163.999   4.6725  106.767   3.2932  128.051   1.8245  103.322   1.5937 24.72964 2.422479 
1 1 1   -2   16   13 o  162.973   1.5823  265.183   3.6407  283.717   7.6216  248.233   6.9704  168.414   2.2628  157.532   2.2124 10.88243 3.164598 
1 1 1   -2   16   14 o  498.551   4.1447  2488.38   29.168  2575.06   61.034  2409.04   55.864  506.824   6.0213  490.278   5.6972 16.54663 8.289376 
1 1 1   -2   16   15 o  276.048   2.4622  761.806   9.5987  728.119   18.447  798.348   20.011  269.700   3.4200  282.397   3.5431 -12.69681 4.924382 
1 1 1   -2   16   16 o  256.090   2.4160  656.143   8.7376  640.469   16.847  673.032   18.152  252.923   3.3304  259.257   3.5009 -6.333603 4.831954 
1 1 1   -2   16   17 o  193.182   1.9539  372.251   5.3215  341.575   10.030  406.920   11.336  184.736   2.7147  201.627   2.8110 -16.89108 3.907891 
1 1 1   -2   16   18 o  129.213   1.4350  164.263   2.5680  143.920   4.4575  191.911   6.0580  119.939   1.8582  138.487   2.1872 -18.54839 2.869993 
1 1 1   -2   16   19 o  174.604   1.8167  305.154   4.4830  304.592   8.7767  305.741   9.1638  174.443   2.5156  174.764   2.6217 -0.3215790 3.633455 
1 1 1   -2   16   20 o  217.973   3.0674  475.757   13.372  475.757   13.372  ?   ?   217.973   3.0674  ?   ?       ?      ? 
1 1 1   -2   16   21 f   95.652   1.7166   91.536   3.2840   91.536   3.2840  ?   ?    95.652   1.7166  ?   ?       ?      ? 
1 1 1   -2   16   22 o   85.583   1.2781   72.321   1.5281   61.385   2.7279   86.249   3.4744   78.326   1.7414   92.840   1.8712 -14.51394 2.556138 
1 1 1   -2   16   23 o   63.509   1.2382   40.357   1.1120   40.799   2.2456   39.924   2.2026   63.853   1.7584   63.165   1.7436 0.6884842 2.476306 
1 1 1   -2   16   24 o  175.240   1.8836  307.320   4.6271  303.037   8.5586  312.361   10.073  173.937   2.4602  176.543   2.8529 -2.605743 3.767185 
1 1 1   -2   16   25 o   70.399   1.8216   49.619   1.6021   49.478   2.4914   49.874   4.4882   70.301   1.7719   70.496   3.1833 -0.1942749 3.643239 
1 1 1   -2   16   26 o  118.233   1.5236  140.598   2.5344  151.351   4.9459  129.297   5.1978  122.903   2.0121  113.564   2.2885 9.339622 3.047275 
1 1 1   -2   16   27 o   61.602   1.2213   37.937   1.0619   35.568   2.0244   40.550   2.2333   59.585   1.6988   63.619   1.7553 -4.033173 2.442697 
1 1 1   -2   16   28 o  127.295   1.6241  162.673   2.9214  162.527   5.7078  162.825   5.9843  127.248   2.2428  127.342   2.3497 -0.9341431E-01 3.248235 
1 1 1   -2   16   29 o   49.571   1.2861   24.218   0.8821   21.166   1.5268   28.394   2.0890   45.949   1.6614   53.194   1.9635 -7.244419 2.572103 
1 1 1   -2   16   30 o   28.992   1.9978   8.6842   0.7845   11.846   1.6067   5.6678   1.5329   34.314   2.3411   23.671   3.2380 10.64315 3.995684 
1 1 1   -2   16   31 o   64.544   1.2361   41.782   1.1195   41.383   2.0828   42.246   2.4207   64.227   1.6214   64.860   1.8661 -0.6329346 2.472144 
1 1 1   -2   16   32 o  121.822   1.6329  149.551   2.8128  151.775   5.6924  147.379   5.5603  122.712   2.3194  120.930   2.2990 1.781853 3.265722 
1 1 1   -2   16   33 o   8.8371   2.7458  -0.4809   0.6734   0.3041   1.0906  -1.7480   1.7603   9.0988   3.7371   8.5754   4.0239 0.5233755 5.491583 
1 1 1   -2   16   34 o   26.098   2.3356   7.1374   0.8330   8.7798   1.6097   5.3760   1.7265   29.380   2.7395   22.816   3.7835 6.563856 4.671159 
1 1 1   -2   16   35 o   10.067   2.7494  -0.2276   0.6522  -1.9476   1.1489   2.0306   1.5084   6.1011   2.9662   14.033   4.6301 -7.931668 5.498782 
1 1 1   -2   16   36 o   14.417   3.1906   2.2223   0.7218   2.2026   1.4254   2.2426   1.4623   14.353   4.4815   14.481   4.5426 -0.1280127 6.381119 
1 1 1   -2   16   37 o   19.254   3.4918   4.1876   0.9548   4.1595   1.8401   4.2179   1.9845   19.229   4.7957   19.279   5.0765 -0.4994774E-01 6.983520 
1 1 1   -2   16   38 o   21.359   2.5666   4.8644   0.7567   4.3008   1.4162   5.5112   1.6251   19.873   3.7011   22.844   3.5569 -2.970636 5.133161 
1 1 1   -2   16   39 o   48.790   1.8648   24.827   1.2266   26.023   2.1258   23.197   2.9000   50.478   2.1057   47.103   3.0784 3.375240 3.729642 
1 1 1   -2   16   40 o   23.442   2.6661   6.0678   0.8475   4.7370   1.6620   7.4527   1.7295   20.415   4.2141   26.468   3.2672 -6.052765 5.332262 
1 1 1   -2   16   41 o   25.450   2.7900   7.1530   0.9955   6.4635   1.8125   7.9933   2.2088   24.230   3.7402   26.671   4.1408 -2.440775 5.579917 
1 1 1   -2   16   42 o   10.725   3.2094  -0.6286   1.0128  -3.8431   2.2856   1.9292   1.8186   8.1271   4.0031   13.324   5.0176 -5.196529 6.418834 
1 1 1   -2   16   43 o   12.690   4.0723  -0.7133   1.7341   1.9692   2.9583  -4.5128   4.1902   14.162   6.0072   11.219   5.4999 2.943148 8.144673 
1 1 1   -2   17    1 o  465.091   4.9471  2132.99   29.861  2305.32   80.299  2030.96   47.539  479.688   8.3699  450.495   5.2763 29.19324 9.894199 
1 1 1   -2   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   17    6 o  201.603   2.6102  406.514   10.525  406.514   10.525  ?   ?   201.603   2.6102  ?   ?       ?      ? 
1 1 1   -2   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   17    8 o  238.959   3.1818  571.186   15.206  571.186   15.206  ?   ?   238.959   3.1818  ?   ?       ?      ? 
1 1 1   -2   17    9 o  382.735   3.2931  1464.54   17.809  1528.89   36.818  1404.25   34.492  390.868   4.7098  374.603   4.6039 16.26465 6.586150 
1 1 1   -2   17   10 f  226.485   1.9975  510.958   6.3732  562.934   13.677  465.601   11.935  237.224   2.8826  215.746   2.7659 21.47823 3.994969 
1 1 1   -2   17   11 o  474.360   3.8998  2250.14   26.076  2184.59   49.419  2323.37   55.207  467.084   5.2902  481.636   5.7312 -14.55234 7.799517 
1 1 1   -2   17   12 o  334.453   2.9220  1118.15   13.800  1169.95   28.797  1070.48   26.499  341.875   4.2116  327.030   4.0515 14.84448 5.843975 
1 1 1   -2   17   13 o  103.651   1.2175  107.070   1.7661  102.986   3.2225  112.023   3.9076  101.474   1.5879  105.829   1.8462 -4.355904 2.435088 
1 1 1   -2   17   14 o  355.401   3.0689  1260.48   15.369  1169.29   28.849  1364.44   32.892  341.708   4.2213  369.094   4.4558 -27.38522 6.137855 
1 1 1   -2   17   15 o  177.723   1.7945  315.696   4.5057  333.213   9.3389  299.366   8.7060  182.481   2.5589  172.966   2.5167 9.514297 3.589081 
1 1 1   -2   17   16 o  184.379   1.8358  334.957   4.6781  299.157   8.0978  383.929   11.078  172.907   2.3417  195.851   2.8281 -22.94402 3.671693 
1 1 1   -2   17   17 o  135.069   1.5331  182.362   2.9254  170.883   5.6709  194.593   6.0426  130.683   2.1697  139.454   2.1665 -8.771729 3.066188 
1 1 1   -2   17   18 o   73.865   1.0466   54.584   1.0907   60.362   2.2364   49.084   2.1289   77.681   1.4395   70.049   1.5196 7.632599 2.093140 
1 1 1   -2   17   19 o  190.109   1.9848  361.706   5.3226  358.631   10.196  365.064   11.136  189.273   2.6935  190.945   2.9160 -1.672119 3.969622 
1 1 1   -2   17   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   17   21 o  149.841   2.2808  224.732   6.8352  224.732   6.8352  ?   ?   149.841   2.2808  ?   ?       ?      ? 
1 1 1   -2   17   22 o   84.195   1.2662   70.793   1.5046   77.408   3.1488   64.739   2.8815   87.954   1.7900   80.435   1.7912 7.518890 2.532309 
1 1 1   -2   17   23 o  155.532   1.7190  242.247   3.7808  243.815   7.5418  240.669   7.5817  156.038   2.4166  155.026   2.4453 1.012421 3.437964 
1 1 1   -2   17   24 o   72.471   1.2901   52.281   1.3152   45.404   2.4484   60.263   2.8416   67.350   1.8177   77.591   1.8311 -10.24139 2.580099 
1 1 1   -2   17   25 o   95.220   1.7341   90.781   3.3024   90.781   3.3024  ?   ?    95.220   1.7341  ?   ?       ?      ? 
1 1 1   -2   17   26 o   49.691   1.3028   24.942   0.8973   26.729   1.6527   22.819   1.9630   51.666   1.5994   47.717   2.0569 3.949631 2.605614 
1 1 1   -2   17   27 o   13.748   3.0967   1.8601   0.6635   1.8125   1.1428   1.9261   1.5821   13.319   3.9839   14.177   4.7419 -0.8577442 6.193340 
1 1 1   -2   17   28 o  102.217   1.4241  104.408   2.0508  117.624   4.3776   92.759   3.8584  108.277   2.0215   96.156   2.0063 12.12080 2.848111 
1 1 1   -2   17   29 o   41.716   1.4231   17.325   0.8316   21.200   1.8309   14.100   1.5237   45.956   1.9920   37.476   2.0329 8.479561 2.846189 
1 1 1   -2   17   30 o   62.862   1.1879   39.627   1.0458   39.432   1.9323   39.856   2.2794   62.710   1.5406   63.014   1.8087 -0.3040543 2.375884 
1 1 1   -2   17   31 o   71.050   1.3872   49.746   1.3562   43.632   2.3163   58.383   3.2717   65.921   1.7569   76.178   2.1474 -10.25786 2.774497 
1 1 1   -2   17   32 o   68.987   1.3108   47.954   1.2746   51.312   2.5129   44.498   2.5866   71.461   1.7582   66.512   1.9445 4.948936 2.621502 
1 1 1   -2   17   33 f   77.559   1.4691   60.715   1.6060   67.873   3.2778   53.840   3.1488   82.069   1.9970   73.048   2.1553 9.020775 2.938227 
1 1 1   -2   17   34 f   29.740   2.0602   8.9031   0.8559   7.5356   1.5268   10.648   1.9476   27.197   2.8068   32.283   3.0165 -5.085688 4.120400 
1 1 1   -2   17   35 o   26.146   1.9672   6.9429   0.7234   6.1348   1.3394   7.8920   1.5729   24.511   2.7322   27.780   2.8310 -3.268511 3.934359 
1 1 1   -2   17   36 o   41.905   1.7635   17.771   1.0365   15.741   1.8862   20.248   2.3009   39.302   2.3996   44.508   2.5848 -5.205830 3.526970 
1 1 1   -2   17   37 o   15.632   2.6801   2.6153   0.7273   4.5896   1.2380  -0.1966   1.7633   21.069   2.9380   10.195   4.4832 10.87391 5.360137 
1 1 1   -2   17   38 o   49.704   1.6943   25.407   1.1873   24.260   2.4392   26.496   2.3132   48.544   2.5123   50.864   2.2739 -2.320023 3.388589 
1 1 1   -2   17   39 o   33.537   2.2758   11.908   1.0581   12.506   1.9415   11.191   2.3255   34.673   2.7997   32.400   3.5888 2.273708 4.551657 
1 1 1   -2   17   40 o   13.649   3.1895   1.9203   0.7940   0.5530   1.6957   3.1242   1.4930   10.886   4.5794   16.412   4.4407 -5.525658 6.378955 
1 1 1   -2   17   41 o   26.112   2.9484   7.6042   1.0252   6.9980   1.7510   8.4603   2.4730   25.430   3.4428   26.794   4.7874 -1.363724 5.896817 
1 1 1   -2   17   42 o   27.496   2.3705   8.1979   0.9168   7.5971   1.7019   8.8996   1.9876   26.501   3.2109   28.490   3.4882 -1.988869 4.741038 
1 1 1   -2   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   18    4 o  252.757   2.6339  631.193   8.8310  601.669   14.438  677.689   22.739  245.260   2.9435  260.254   4.3686 -14.99500 5.267711 
1 1 1   -2   18    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   18    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   18    7 o  286.800   2.9166  813.981   10.573  790.404   16.478  856.196   29.503  281.104   2.9310  292.495   5.0434 -11.39063 5.833235 
1 1 1   -2   18    8 o  514.941   4.2643  2650.35   30.998  2521.53   59.253  2791.67   65.003  501.855   5.9034  528.026   6.1553 -26.17154 8.528646 
1 1 1   -2   18    9 o  213.622   1.9859  452.738   5.9432  409.359   10.767  506.179   13.265  202.298   2.6613  224.946   2.9485 -22.64778 3.971865 
1 1 1   -2   18   10 o  257.080   2.2581  660.475   8.1993  687.587   17.056  635.375   15.790  262.153   3.2530  252.008   3.1329 10.14513 4.516286 
1 1 1   -2   18   11 o  454.054   3.7499  2061.15   24.038  2187.22   50.362  1946.04   45.988  467.302   5.3886  440.807   5.2163 26.49451 7.499822 
1 1 1   -2   18   12 o  145.982   1.5352  211.855   3.1517  187.979   5.8307  239.945   6.8598  137.086   2.1266  154.878   2.2146 -17.79176 3.070337 
1 1 1   -2   18   13 o  143.954   2.1137  207.295   6.0856  207.295   6.0856  ?   ?   143.954   2.1137  ?   ?       ?      ? 
1 1 1   -2   18   14 o   74.706   1.1070   55.212   1.1560   63.326   2.6173   48.793   2.0705   79.568   1.6447   69.844   1.4822 9.723145 2.214087 
1 1 1   -2   18   15 o   63.129   1.0383   39.863   0.9270   39.970   1.8493   39.755   1.8586   63.214   1.4628   63.044   1.4740 0.1704025 2.076635 
1 1 1   -2   18   16 o  201.406   1.9664  406.064   5.6002  399.255   11.216  412.855   11.185  199.717   2.8079  203.094   2.7537 -3.376740 3.932845 
1 1 1   -2   18   17 o   58.139   1.0938   33.931   0.8947   37.761   1.7848   30.081   1.7940   61.441   1.4525   54.836   1.6358 6.604996 2.187603 
1 1 1   -2   18   18 o  226.441   2.1947  512.927   7.0187  494.576   13.508  532.777   14.610  222.237   3.0390  230.646   3.1673 -8.409195 4.389450 
1 1 1   -2   18   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   18   20 o   95.510   1.2971   91.220   1.7448   90.308   3.3055   92.240   3.6956   95.007   1.7396   96.013   1.9245 -1.005821 2.594227 
1 1 1   -2   18   21 f  164.662   2.3582  271.417   7.7660  271.417   7.7660  ?   ?   164.662   2.3582  ?   ?       ?      ? 
1 1 1   -2   18   22 o  124.332   2.0965  154.727   5.2132  154.727   5.2132  ?   ?   124.332   2.0965  ?   ?       ?      ? 
1 1 1   -2   18   23 o   74.855   1.6683   56.073   2.4975   56.073   2.4975  ?   ?    74.855   1.6683  ?   ?       ?      ? 
1 1 1   -2   18   24 o   69.042   1.4200   47.570   1.3585   46.381   2.4146   49.100   3.1058   68.069   1.7736   70.015   2.2179 -1.946342 2.839910 
1 1 1   -2   18   25 o   60.290   1.1968   36.376   1.0178   35.893   1.9476   36.904   2.1320   59.874   1.6265   60.705   1.7560 -0.8309441 2.393511 
1 1 1   -2   18   26 o   19.729   2.3045   3.9815   0.6184   5.1855   1.3271   2.9307   1.1581   22.717   2.9209   16.740   3.5653 5.976961 4.609035 
1 1 1   -2   18   27 o   55.700   1.1709   31.053   0.9214   29.159   1.7848   33.073   1.9046   53.946   1.6543   57.453   1.6576 -3.506126 2.341822 
1 1 1   -2   18   28 f   63.372   1.3059   40.056   1.1603   48.753   2.5160   32.612   2.1535   69.725   1.8042   57.019   1.8884 12.70565 2.611720 
1 1 1   -2   18   29 o   47.302   1.3274   22.325   0.8818   18.659   1.6374   26.604   1.9108   43.117   1.8988   51.488   1.8556 -8.370953 2.654897 
1 1 1   -2   18   30 o   33.234   1.7200   11.455   0.7560   12.967   1.3148   9.4095   1.7787   35.941   1.8291   30.527   2.9133 5.413958 3.439947 
1 1 1   -2   18   31 o  107.814   1.6587  117.134   2.5290  117.701   5.0442  116.564   5.0719  108.080   2.3336  107.548   2.3579 0.5316544 3.317442 
1 1 1   -2   18   32 o   75.121   1.3800   56.802   1.4646   57.256   2.8662   56.328   2.9952   75.440   1.8996   74.801   2.0021 0.6385880 2.759903 
1 1 1   -2   18   33 o   38.507   1.4684   14.861   0.7948   12.921   1.4684   17.151   1.7326   35.789   2.0515   41.225   2.1014 -5.435619 2.936731 
1 1 1   -2   18   34 o   9.0998   2.6715  -0.1013   0.6032   1.0291   1.3056  -1.0721   1.1213   11.292   4.2516   6.9078   3.2360 4.384011 5.343040 
1 1 1   -2   18   35 o   55.776   1.6043   31.500   1.2512   30.680   2.2856   32.493   2.7648   55.043   2.0762   56.509   2.4463 -1.465824 3.208590 
1 1 1   -2   18   36 o   67.646   1.4977   46.407   1.4215   45.678   2.6388   47.260   3.0812   67.141   1.9651   68.150   2.2606 -1.008728 2.995361 
1 1 1   -2   18   37 f   29.535   2.3219   9.2435   0.9472   11.090   1.8524   7.3114   1.9384   32.762   2.8271   26.308   3.6841 6.454123 4.643844 
1 1 1   -2   18   38 o   20.428   2.7548   4.4806   0.7735   3.4099   1.3855   5.8337   1.7510   17.480   4.0408   23.375   3.7455 -5.895098 5.509687 
1 1 1   -2   18   39 o   36.714   2.2883   14.381   1.1425   15.163   2.0183   13.360   2.6327   38.211   2.6410   35.218   3.7377 2.993195 4.576626 
1 1 1   -2   18   40 o   18.301   3.4894   3.9768   0.9455   5.3391   2.0029   2.7587   1.7910   21.253   4.8218   15.349   5.0453 5.904615 6.978866 
1 1 1   -2   18   41 o   19.327   3.4365   4.4141   1.0026   2.1289   1.8340   7.1700   2.2118   13.903   5.0710   24.752   4.6394 -10.84852 6.873088 
1 1 1   -2   18   42 o   13.472   3.5630   1.8652   0.9694   0.7158   2.0337   2.9123   1.8524   11.562   4.9450   15.382   5.1311 -3.819324 7.126072 
1 1 1   -2   19    1 o  313.985   2.6987  984.239   11.946  942.329   22.604  1031.22   25.338  306.915   3.6824  321.055   3.9460 -14.14008 5.397345 
1 1 1   -2   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   19    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   19    6 o  359.533   3.5237  1317.30   16.743  1412.80   28.367  1179.75   40.861  375.786   3.7743  343.280   5.9515 32.50589 7.047408 
1 1 1   -2   19    7 o  268.787   2.6469  719.628   9.1774  709.945   14.666  735.820   24.524  266.412   2.7524  271.162   4.5220 -4.749603 5.293797 
1 1 1   -2   19    8 o  380.819   3.6753  1479.11   18.394  1583.55   30.923  1325.78   45.398  397.816   3.8866  363.823   6.2390 33.99289 7.350563 
1 1 1   -2   19    9 o  378.638   3.2026  1435.08   17.138  1434.50   33.592  1435.68   34.990  378.568   4.4368  378.707   4.6197 -0.1400452 6.405170 
1 1 1   -2   19   10 f  263.669   2.4008  695.625   8.9502  718.027   18.073  673.646   17.732  267.876   3.3733  259.463   3.4170 8.412872 4.801557 
1 1 1   -2   19   11 o   72.069   0.9986   51.181   1.0030   60.647   2.3101   43.917   1.7725   77.871   1.4833   66.266   1.3374 11.60468 1.997236 
1 1 1   -2   19   12 o  177.784   1.7763  314.586   4.4436  361.857   9.5754  273.654   8.2913  190.182   2.5174  165.387   2.5066 24.79453 3.552570 
1 1 1   -2   19   13 o  370.399   3.1786  1374.34   16.646  1382.96   33.804  1365.97   32.794  371.535   4.5493  369.262   4.4404 2.272736 6.357136 
1 1 1   -2   19   14 o  164.421   1.6328  269.737   3.7812  256.291   7.0932  285.087   8.0978  160.048   2.2160  168.793   2.3987 -8.744522 3.265648 
1 1 1   -2   19   15 o  107.855   1.2585  116.157   1.9164  125.122   4.0059  107.935   3.6741  111.837   1.7909  103.872   1.7686 7.964554 2.517009 
1 1 1   -2   19   16 o  124.242   1.3991  154.152   2.4531  146.669   4.6756  162.410   5.1610  121.077   1.9308  127.406   2.0254 -6.328453 2.798272 
1 1 1   -2   19   17 o  183.784   1.9538  338.124   5.0679  337.683   9.7720  338.599   10.528  183.667   2.6603  183.901   2.8623 -0.2338409 3.907681 
1 1 1   -2   19   18 o   25.237   2.4041   6.3744   1.2134   6.3744   1.2134  ?   ?    25.237   2.4041  ?   ?       ?      ? 
1 1 1   -2   19   19 o   37.459   2.5997   14.045   1.9476   14.045   1.9476  ?   ?    37.459   2.5997  ?   ?       ?      ? 
1 1 1   -2   19   20 f   32.916   1.3800   10.849   0.6411   11.843   1.3025   9.8857   1.2626   34.402   1.8931   31.430   2.0086 2.971806 2.760096 
1 1 1   -2   19   21 o  123.425   1.9800  152.454   4.8875  152.454   4.8875  ?   ?   123.425   1.9800  ?   ?       ?      ? 
1 1 1   -2   19   22 o   22.007   2.0431   4.9364   0.6112   5.4405   1.0936   4.2977   1.3855   23.310   2.3458   20.704   3.3459 2.605896 4.086295 
1 1 1   -2   19   23 o   12.345   2.7925   1.2491   0.6051   2.5989   1.3363   0.1321   1.1059   15.798   4.1684   8.8919   3.7171 6.906362 5.585003 
1 1 1   -2   19   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   19   25 o   15.493   2.6335   2.4970   0.5672   2.2303   1.0445   2.8140   1.2411   14.597   3.5963   16.388   3.8481 -1.790952 5.267003 
1 1 1   -2   19   26 o   61.679   1.2245   38.349   1.0589   43.392   2.0920   33.181   2.1443   65.819   1.5892   57.538   1.8633 8.280750 2.449013 
1 1 1   -2   19   27 o  115.689   1.5503  133.952   2.5301  146.279   5.3483  122.886   4.8015  120.722   2.2152  110.657   2.1696 10.06498 3.100623 
1 1 1   -2   19   28 o   71.602   1.2983   50.457   1.2920   64.795   2.9983   39.601   2.2702   80.367   1.8654   62.836   1.8065 17.53159 2.596698 
1 1 1   -2   19   29 o  101.639   1.4427  103.580   2.0692   98.415   3.9414  109.289   4.3561   98.988   1.9908  104.290   2.0884 -5.302986 2.885315 
1 1 1   -2   19   30 o   10.807   3.0550   0.5515   0.7188   0.0338   1.5514   0.9984   1.3394   10.176   4.3344   11.438   4.3064 -1.262416 6.110002 
1 1 1   -2   19   31 o   37.192   1.4790   14.351   0.7389   16.914   1.3425   11.213   1.6435   41.047   1.6353   33.338   2.4649 7.709164 2.958050 
1 1 1   -2   19   32 o   56.625   1.4585   32.399   1.1454   33.107   2.0736   31.525   2.5590   57.368   1.8073   55.881   2.2897 1.487270 2.916972 
1 1 1   -2   19   33 o  101.301   1.5671  103.391   2.2364   96.396   4.1933  111.384   4.7923   97.677   2.1465  104.926   2.2837 -7.248581 3.134106 
1 1 1   -2   19   34 o   43.291   1.5303   19.101   0.9228   20.327   1.7203   17.682   1.9907   44.858   1.9175   41.723   2.3855 3.135063 3.060661 
1 1 1   -2   19   35 o   48.319   1.6262   23.072   1.0425   20.625   1.6804   27.070   2.7464   45.174   1.8599   51.465   2.6682 -6.290894 3.252481 
1 1 1   -2   19   36 o   25.709   2.3178   6.8988   0.8323   7.3236   1.5667   6.4174   1.7756   26.652   2.9393   24.767   3.5846 1.884508 4.635611 
1 1 1   -2   19   37 o   25.349   2.3139   6.7854   0.8138   7.4742   1.5299   6.0027   1.7388   26.873   2.8465   23.825   3.6490 3.047787 4.627879 
1 1 1   -2   19   38 f   47.251   2.0492   23.289   1.3581   24.447   2.5835   22.005   2.8631   48.638   2.6559   45.863   3.1213 2.775066 4.098356 
1 1 1   -2   19   39 o   27.465   2.3536   7.9621   0.9052   7.1516   1.6374   8.9641   2.0244   26.003   3.1485   28.927   3.4992 -2.924131 4.707169 
1 1 1   -2   19   40 o   33.535   1.8903   11.925   0.8806   14.030   1.7295   9.7413   1.7940   36.761   2.3524   30.309   2.9596 6.452503 3.780605 
1 1 1   -2   19   41 o   36.638   2.2511   14.208   1.1230   12.961   1.8985   16.014   2.7494   35.057   2.7077   38.220   3.5969 -3.162560 4.502166 
1 1 1   -2   19   42 o   10.746   3.1955   0.3548   0.8735  -0.8940   1.7080   1.6620   1.7879   8.7959   4.0758   12.696   4.9227 -3.899902 6.391051 
1 1 1   -2   20    1 o  251.504   4.3948   0.0000   0.0000  ?   ?   632.908   22.106  ?   ?   251.504   4.3948      ?      ? 
1 1 1   -2   20    2 o  239.940   2.1995  574.678   7.4253  555.958   13.898  596.155   15.944  235.756   2.9475  244.123   3.2655 -8.366806 4.398986 
1 1 1   -2   20    3 o  356.062   3.6243  1277.69   17.837  1345.86   32.379  1194.08   39.715  366.747   4.4143  345.376   5.7495 21.37122 7.248655 
1 1 1   -2   20    4 o  112.235   1.3404  126.242   2.0850  128.268   3.7571  123.715   4.6848  113.250   1.6587  111.219   2.1061 2.031052 2.680875 
1 1 1   -2   20    5 o  259.884   2.5316  679.388   8.6802  693.187   14.395  658.430   21.863  263.250   2.7342  256.517   4.2616 6.732697 5.063279 
1 1 1   -2   20    6 o  450.108   4.3679  2055.38   25.661  2147.95   42.384  1913.32   65.037  463.272   4.5745  436.945   7.4423 26.32681 8.735737 
1 1 1   -2   20    7 o  170.156   1.9715  292.491   4.6019  311.411   8.2514  268.634   10.405  176.447   2.3382  163.864   3.1748 12.58321 3.942948 
1 1 1   -2   20    8 o  115.381   1.4555  131.584   2.1045  127.660   3.2532  138.771   5.9597  112.981   1.4397  117.782   2.5300 -4.801361 2.910931 
1 1 1   -2   20    9 o  428.770   3.5908  1841.29   21.770  1876.55   43.530  1806.02   43.552  432.883   5.0279  424.656   5.1279 8.226074 7.181599 
1 1 1   -2   20   10 o  187.986   1.7695  353.295   4.7008  342.764   9.1361  364.456   9.6829  185.104   2.4678  190.869   2.5365 -5.765091 3.538968 
1 1 1   -2   20   11 o  102.360   1.1467  104.311   1.6531   93.813   3.0904  116.386   3.5543   96.848   1.5955  107.872   1.6475 -11.02359 2.293422 
1 1 1   -2   20   12 o  142.674   1.4821  202.721   2.9782  183.841   5.5665  224.446   6.4051  135.563   2.0531  149.785   2.1381 -14.22249 2.964233 
1 1 1   -2   20   13 o  211.455   1.9616  447.198   5.8624  464.096   12.055  431.201   11.412  215.339   2.7990  207.570   2.7491 7.768799 3.923200 
1 1 1   -2   20   14 o  199.031   1.8544  396.206   5.2156  385.695   10.135  407.350   10.746  196.316   2.5812  201.746   2.6632 -5.430695 3.708797 
1 1 1   -2   20   15 o  187.795   1.8342  353.038   4.8691  357.261   9.6184  348.709   9.8611  188.935   2.5454  186.654   2.6415 2.281082 3.668378 
1 1 1   -2   20   16 o  162.177   1.6607  263.279   3.8077  269.537   7.5878  256.976   7.6431  164.114   2.3118  160.240   2.3849 3.873672 3.321440 
1 1 1   -2   20   17 o  121.027   1.3931  145.252   2.3522  133.257   4.2025  160.500   5.3422  115.408   1.8207  126.646   2.1091 -11.23774 2.786276 
1 1 1   -2   20   18 o   59.880   1.8347   34.418   1.4793   27.934   2.3992   44.845   3.8584   52.833   2.2706   66.927   2.8826 -14.09416 3.669415 
1 1 1   -2   20   19 o  362.616   3.2362  1316.35   16.541  1254.20   31.224  1386.36   35.177  353.579   4.4154  371.654   4.7326 -18.07446 6.472460 
1 1 1   -2   20   20 o   64.264   1.1827   40.792   1.0615   35.254   1.8924   47.868   2.4177   59.361   1.5939   69.167   1.7477 -9.805630 2.365395 
1 1 1   -2   20   21 o   49.039   1.2861   24.088   0.8900   26.250   1.8002   21.974   1.7603   51.218   1.7574   46.859   1.8782 4.359283 2.572182 
1 1 1   -2   20   22 o   71.883   1.2658   50.718   1.2642   65.071   2.9399   39.890   2.2180   80.632   1.8230   63.133   1.7566 17.49872 2.531613 
1 1 1   -2   20   23 o   72.930   1.3895   53.680   1.4049   57.388   2.5866   49.272   3.0751   75.720   1.7080   70.140   2.1921 5.579506 2.778958 
1 1 1   -2   20   24 o   25.545   2.0938   7.2107   0.6459   3.7171   1.3578   10.380   1.2319   18.899   3.7249   32.192   1.9133 -13.29268 4.187602 
1 1 1   -2   20   25 o  150.445   2.3462  227.014   7.0595  227.014   7.0595  ?   ?   150.445   2.3462  ?   ?       ?      ? 
1 1 1   -2   20   26 o   21.993   2.5728   5.0133   0.7655   5.5419   1.4377   4.4114   1.6374   23.464   3.0637   20.523   4.1342 2.940235 5.145651 
1 1 1   -2   20   27 o   56.463   1.2359   31.310   0.9674   26.044   1.6773   38.486   2.2856   50.976   1.6452   61.950   1.8447 -10.97316 2.471747 
1 1 1   -2   20   28 o   96.011   1.4377   92.392   1.9186   91.057   3.4499   94.065   4.3223   95.271   1.8105   96.751   2.2337 -1.479881 2.875338 
1 1 1   -2   20   29 o   30.225   1.9138   9.2131   0.8179   9.3942   1.6343   9.0317   1.6374   30.525   2.6770   29.925   2.7358 0.6001301 3.827616 
1 1 1   -2   20   30 o   30.919   1.6234   9.4486   0.6910   8.3374   1.1827   11.010   1.6620   28.794   2.0537   33.043   2.5148 -4.249002 3.246870 
1 1 1   -2   20   31 o   62.753   1.4069   39.762   1.2420   42.999   2.4299   36.379   2.5405   65.399   1.8578   60.107   2.1133 5.291729 2.813825 
1 1 1   -2   20   32 o   52.571   1.6426   27.996   1.2119   29.033   2.2948   26.834   2.5682   53.647   2.1388   51.494   2.4937 2.152790 3.285220 
1 1 1   -2   20   33 o   40.085   1.8003   15.723   0.9857   12.171   1.6404   21.071   2.4699   34.659   2.3665   45.510   2.7136 -10.85046 3.600547 
1 1 1   -2   20   34 o   18.187   3.2876   3.6380   0.8631   4.5711   1.7510   2.7310   1.7019   20.470   4.4034   15.905   4.8830 4.565180 6.575236 
1 1 1   -2   20   35 o   15.162   3.3535   2.4733   0.7976   2.6143   1.4500   2.3009   1.7725   15.463   4.4488   14.860   5.0193 0.6035509 6.707061 
1 1 1   -2   20   36 o   34.038   1.6878   11.830   0.8120   11.425   1.5821   12.257   1.6681   33.446   2.3651   34.630   2.4085 -1.183792 3.375598 
1 1 1   -2   20   37 o   20.111   3.3054   4.6069   0.9193   4.8753   1.7172   4.2977   1.9784   20.934   4.2495   19.287   5.0640 1.647057 6.610754 
1 1 1   -2   20   38 o   22.881   3.3415   5.8748   1.0130   5.3606   1.7265   6.6048   2.4515   22.001   4.0767   23.761   5.2955 -1.760410 6.683003 
1 1 1   -2   20   39 o   22.861   3.2202   6.0551   1.0192   3.9567   1.9876   8.2637   2.0920   18.140   5.2053   27.582   3.7924 -9.441952 6.440304 
1 1 1   -2   20   40 o   12.774   3.6347   1.3705   0.9729   0.6666   1.6466   2.3869   2.3777   10.840   4.5338   14.708   5.6823 -3.867610 7.269363 
1 1 1   -2   20   41 o   31.123   2.8568   11.415   1.0269   12.780   1.6435   9.1423   2.7371   34.999   2.3479   27.247   5.2089 7.752207 5.713642 
1 1 1   -2   20   42 o   16.095   3.9622   2.3438   1.4691   5.1917   2.1473  -3.8246   4.6510   20.067   5.2791   12.122   5.9099 7.944985 7.924384 
1 1 1   -2   21    1 f  446.750   3.7415  1992.95   23.550  1902.72   44.317  2095.27   50.255  436.003   5.0822  457.497   5.4924 -21.49442 7.482937 
1 1 1   -2   21    2 o  521.052   4.2897  2715.11   31.555  2821.87   65.968  2617.22   60.491  530.841   6.2135  511.263   5.9158 19.57797 8.579333 
1 1 1   -2   21    3 o  267.028   2.7215  691.348   8.8797  644.182   13.293  786.256   26.748  253.775   2.6190  280.282   4.7716 -26.50720 5.443089 
1 1 1   -2   21    4 o  124.873   1.4660  156.213   2.3833  157.050   3.8707  154.872   6.2024  125.313   1.5444  124.432   2.4923 0.8816376 2.932004 
1 1 1   -2   21    5 o  349.353   3.3563  1238.64   15.397  1301.50   25.667  1144.38   38.483  360.663   3.5582  338.044   5.6920 22.61865 6.712675 
1 1 1   -2   21    6 o  253.244   2.5418  633.406   8.2852  608.996   13.108  675.339   22.518  246.736   2.6563  259.753   4.3345 -13.01733 5.083656 
1 1 1   -2   21    7 o  347.881   3.5020  1222.30   15.528  1252.66   24.828  1171.61   41.457  353.812   3.5086  341.949   6.0618 11.86273 7.003994 
1 1 1   -2   21    8 o  263.126   2.7485  690.648   8.9478  685.157   13.775  700.827   25.534  261.702   2.6318  264.551   4.8260 -2.848846 5.496960 
1 1 1   -2   21    9 o  113.944   1.5084  127.850   2.1010  123.442   3.1764  136.461   6.2054  111.097   1.4296  116.790   2.6567 -5.692841 3.016879 
1 1 1   -2   21   10 o  204.043   1.9504  416.285   5.6208  407.101   10.856  426.144   11.655  201.714   2.6911  206.372   2.8238 -4.658386 3.900736 
1 1 1   -2   21   11 o  103.155   1.2015  106.383   1.7496  116.671   3.6035   96.673   3.4007  108.001   1.6682   98.309   1.7296 9.691971 2.403028 
1 1 1   -2   21   12 o  158.637   1.6384  250.409   3.6572  280.080   7.9319  225.024   6.7860  167.306   2.3705  149.967   2.2625 17.33891 3.276898 
1 1 1   -2   21   13 o  116.186   1.2985  134.776   2.1289  142.449   4.4820  127.835   4.0550  119.328   1.8780  113.043   1.7936 6.284363 2.596913 
1 1 1   -2   21   14 f   90.729   1.1386   82.396   1.4576   83.764   2.8232   80.935   3.0136   91.509   1.5426   89.948   1.6752 1.561142 2.277238 
1 1 1   -2   21   15 o   71.716   1.0088   51.443   1.0225   51.281   1.9999   51.613   2.0920   71.601   1.3965   71.831   1.4562 -0.2304077 2.017638 
1 1 1   -2   21   16 o   72.167   1.1675   51.746   1.1660   49.238   2.0521   55.047   2.7003   70.159   1.4625   74.175   1.8202 -4.016792 2.334944 
1 1 1   -2   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   21   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   21   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   21   20 o  141.184   1.6405  197.349   3.2431  233.146   7.2745  168.551   5.8522  152.606   2.3834  129.762   2.2550 22.84355 3.281085 
1 1 1   -2   21   21 o   40.242   1.2618   16.514   0.6965   18.982   1.2964   13.649   1.5053   43.557   1.4881   36.926   2.0382 6.630470 2.523669 
1 1 1   -2   21   22 o   95.900   1.4123   90.974   1.8548   84.839   3.1734   99.603   4.4636   92.069   1.7234   99.730   2.2378 -7.660835 2.824528 
1 1 1   -2   21   23 f  134.235   3.2943  180.938   8.8443  180.938   8.8443  ?   ?   134.235   3.2943  ?   ?       ?      ? 
1 1 1   -2   21   24 o   16.013   2.4981   2.7463   0.5666   3.7386   1.0383   1.5544   1.2472   19.301   2.6899   12.726   4.2103 6.574472 4.996226 
1 1 1   -2   21   25 o   60.494   1.3324   36.588   1.1319   35.429   2.0982   37.945   2.4576   59.465   1.7642   61.523   1.9973 -2.058392 2.664890 
1 1 1   -2   21   26 o   98.519   1.3628   98.175   1.8659  106.549   3.4836   88.517   4.0182  103.114   1.6892   93.925   2.1390 9.189384 2.725610 
1 1 1   -2   21   27 o   75.749   1.3869   57.974   1.4706   64.202   2.8447   51.308   3.0443   80.013   1.7776   71.485   2.1293 8.527733 2.773819 
1 1 1   -2   21   28 o   59.746   1.3688   36.351   1.1062   39.088   1.9415   32.726   2.5713   62.440   1.5547   57.053   2.2534 5.387524 2.737683 
1 1 1   -2   21   29 o  101.174   1.4035  102.653   1.9978   99.908   3.7448  105.794   4.2824   99.750   1.8771  102.597   2.0870 -2.847038 2.806932 
1 1 1   -2   21   30 o   39.088   1.5720   15.492   0.8562   14.186   1.8371   16.632   1.6036   37.506   2.4490   40.671   1.9714 -3.164238 3.143903 
1 1 1   -2   21   31 o   54.778   1.4715   30.452   1.1116   32.112   2.0091   28.398   2.4883   56.515   1.7775   53.041   2.3456 3.473835 2.943030 
1 1 1   -2   21   32 o   94.765   1.5265   90.382   2.0200   87.487   3.6649   93.936   4.5005   93.158   1.9670   96.372   2.3349 -3.213890 3.053052 
1 1 1   -2   21   33 o   73.944   1.5170   54.964   1.5693   51.198   2.8416   59.609   3.5051   71.191   1.9958   76.696   2.2851 -5.505363 3.033923 
1 1 1   -2   21   34 o   28.242   2.0064   8.3031   0.7711   9.2221   1.3916   7.1608   1.7295   30.135   2.3090   26.349   3.2819 3.785349 4.012772 
1 1 1   -2   21   35 o   66.066   1.4973   44.289   1.3918   43.893   2.6235   44.737   2.9645   65.808   1.9933   66.324   2.2348 -0.5165329 2.994619 
1 1 1   -2   21   36 o   11.983   3.1457   0.9845   0.7905   2.0982   1.3609  -0.5591   1.8862   13.916   4.3857   10.051   4.5107 3.864578 6.291316 
1 1 1   -2   21   37 o   10.973   3.2601  -0.1112   0.9538   1.4653   1.7142  -2.0890   2.1504   12.744   4.8506   9.2018   4.3571 3.541702 6.520165 
1 1 1   -2   21   38 o   19.633   3.1648   4.4194   0.8654   5.3299   1.7510   3.5297   1.7111   21.823   4.1613   17.444   4.7694 4.379469 6.329543 
1 1 1   -2   21   39 o   14.041   3.3513   2.1753   0.8150   2.7740   1.5268   1.4899   1.7480   15.452   4.6014   12.631   4.8737 2.820518 6.702670 
1 1 1   -2   21   40 o   36.539   2.3010   14.273   1.1740   11.127   2.1965   17.885   2.5221   32.094   3.4219   40.983   3.0770 -8.888218 4.601912 
1 1 1   -2   21   41 o   19.461   3.4196   4.6400   0.9392   4.3223   1.8954   4.9521   1.8616   18.675   4.9814   20.247   4.6863 -1.572496 6.839248 
1 1 1   -2   22    1 o   51.509   0.8999   26.419   0.6517   28.404   1.4162   24.727   1.2073   53.293   1.3287   49.724   1.2140 3.568882 1.799773 
1 1 1   -2   22    2 o  398.227   3.3817  1587.27   19.032  1599.50   38.996  1575.61   37.174  399.716   4.8780  396.738   4.6850 2.978271 6.763395 
1 1 1   -2   22    3 o  404.846   3.8902  1628.35   19.842  1594.50   30.910  1689.03   55.410  399.166   3.8719  410.525   6.7486 -11.35864 7.780452 
1 1 1   -2   22    4 o  299.583   2.9472  892.990   11.250  878.198   17.738  918.641   30.760  296.276   2.9934  302.891   5.0777 -6.614807 5.894402 
1 1 1   -2   22    5 o   19.449   1.5403   3.7409   0.4063   3.5359   0.6851   4.0397   0.9984   18.802   1.8217   20.096   2.4841 -1.293367 3.080524 
1 1 1   -2   22    6 f  244.193   2.5040  601.679   8.0075  619.170   13.200  574.706   20.355  248.781   2.6530  239.605   4.2476 9.175308 5.008069 
1 1 1   -2   22    7 o  178.380   1.9387  322.235   4.5817  337.852   7.7169  299.412   11.277  183.783   2.0995  172.978   3.2597 10.80405 3.877323 
1 1 1   -2   22    8 o  320.343   3.2167  1019.10   12.945  997.342   20.109  1058.41   36.333  315.698   3.1849  324.988   5.5898 -9.289246 6.433484 
1 1 1   -2   22    9 o  187.936   2.1303  359.902   5.0648  378.166   8.1131  329.558   13.480  194.432   2.0864  181.440   3.7147 12.99179 4.260508 
1 1 1   -2   22   10 o  120.334   1.2782  141.973   2.1304  120.155   3.6864  171.844   5.0473  109.601   1.6817  131.067   1.9255 -21.46613 2.556488 
1 1 1   -2   22   11 o  404.859   3.4339  1643.36   19.657  1691.66   39.481  1595.48   39.146  410.794   4.8055  398.924   4.9065 11.87009 6.867795 
1 1 1   -2   22   12 o  155.930   1.5972  243.110   3.5102  239.693   6.6724  246.903   7.4066  154.779   2.1555  157.081   2.3576 -2.302429 3.194385 
1 1 1   -2   22   13 o  133.934   1.4725  178.495   2.7712  195.204   6.0611  164.419   5.1057  139.674   2.1697  128.195   1.9914 11.47995 2.945028 
1 1 1   -2   22   14 o   93.310   1.1685   86.907   1.5365   83.257   2.8969   91.029   3.2717   91.230   1.5877   95.390   1.7149 -4.160469 2.337011 
1 1 1   -2   22   15 o  201.646   2.0038  406.909   5.7085  400.054   11.078  414.197   11.778  199.900   2.7708  203.392   2.8954 -3.492325 4.007574 
1 1 1   -2   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   22   17 o  245.664   3.2150  604.406   15.796  604.406   15.796  ?   ?   245.664   3.2150  ?   ?       ?      ? 
1 1 1   -2   22   18 o   99.706   1.9411   0.0000   0.0000  ?   ?    99.477   3.8707  ?   ?    99.706   1.9411      ?      ? 
1 1 1   -2   22   19 o   91.398   1.2796   83.248   1.6402   79.196   3.0106   88.099   3.6035   88.968   1.6919   93.828   1.9202 -4.860023 2.559296 
1 1 1   -2   22   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   22   21 o   56.193   1.2853   31.588   1.0209   30.404   1.9968   32.827   2.0890   55.115   1.8115   57.270   1.8238 -2.154476 2.570524 
1 1 1   -2   22   22 o  109.219   2.0139  119.445   4.3991  119.445   4.3991  ?   ?   109.219   2.0139  ?   ?       ?      ? 
1 1 1   -2   22   23 o   42.898   1.4417   18.804   0.8419   21.181   1.5268   15.882   1.8770   45.994   1.6597   39.802   2.3579 6.192242 2.883474 
1 1 1   -2   22   24 o   42.227   1.3802   18.087   0.8041   23.455   1.6589   13.038   1.5606   48.391   1.7140   36.062   2.1638 12.32972 2.760377 
1 1 1   -2   22   25 o  160.900   1.9139  259.796   4.3486  276.931   9.0747  244.030   8.3497  165.978   2.7337  155.823   2.6792 10.15521 3.827713 
1 1 1   -2   22   26 o   64.479   1.2512   41.647   1.1332   41.183   2.1166   42.182   2.4392   64.103   1.6509   64.854   1.8805 -0.7510300 2.502375 
1 1 1   -2   22   27 o   49.061   1.2772   24.012   0.8682   23.037   1.5360   25.279   1.9968   47.938   1.6021   50.184   1.9895 -2.245861 2.554340 
1 1 1   -2   22   28 o   71.535   1.3217   51.313   1.3180   50.743   2.3931   52.012   2.9338   71.120   1.6824   71.950   2.0388 -0.8296509 2.643308 
1 1 1   -2   22   29 o   31.913   2.0476   10.500   0.8849   11.735   1.5852   8.9395   2.0029   34.140   2.3215   29.686   3.3736 4.454290 4.095182 
1 1 1   -2   22   30 o   36.506   1.5914   13.330   0.7927   12.807   1.3578   14.064   1.9046   35.691   1.9022   37.321   2.5517 -1.629761 3.182710 
1 1 1   -2   22   31 o   16.983   3.2851   3.0314   0.7815   2.7156   1.3025   3.5051   1.9538   15.933   4.0718   18.033   5.1564 -2.099981 6.570203 
1 1 1   -2   22   32 o   39.058   1.7808   15.020   0.9496   12.534   1.5852   18.736   2.3685   35.201   2.2516   42.915   2.7595 -7.714397 3.561568 
1 1 1   -2   22   33 o   52.065   1.6345   27.445   1.1867   26.828   2.1504   28.204   2.6481   51.484   2.0884   52.646   2.5150 -1.162182 3.269013 
1 1 1   -2   22   34 o   15.892   3.6131   2.5916   0.9936   3.7448   1.7633   1.1028   2.2764   18.373   4.7610   13.410   5.4361 4.962709 7.226223 
1 1 1   -2   22   35 o   31.758   2.1695   10.158   0.9386   8.7398   1.5667   12.276   2.3409   29.189   2.6838   34.328   3.4095 -5.139776 4.339066 
1 1 1   -2   22   36 o   18.581   3.3065   3.8521   0.8503   3.3761   1.4776   4.4974   2.0029   17.378   4.2751   19.785   5.0453 -2.406832 6.612978 
1 1 1   -2   22   37 o   27.847   2.4581   8.5356   0.8897   10.992   1.7172   5.8952   1.8463   32.620   2.6322   23.073   4.1523 9.547878 4.916288 
1 1 1   -2   22   38 o   14.798   3.6895   2.4272   0.9633   2.2764   1.9722   2.5713   1.8831   14.520   5.2623   15.076   5.1728 -0.5550556 7.379029 
1 1 1   -2   22   39 o   20.331   3.4553   4.9919   0.9870   5.6955   1.8401   4.1779   2.1289   22.282   4.2819   18.380   5.4241 3.902620 6.910507 
1 1 1   -2   22   40 o   11.905   3.5647   0.8274   0.9601   0.3717   1.5421   1.5790   2.5436   10.125   4.3175   13.685   5.6735 -3.559420 7.129491 
1 1 1   -2   22   41 o   13.422   3.5531   1.8554   0.9652   0.7250   2.0890   2.8262   1.7940   11.660   5.0000   15.184   5.0496 -3.524224 7.106268 
1 1 1   -2   23    1 o   78.626   1.3797   58.929   1.3390   52.525   1.9999   71.903   4.0520   72.470   1.3798   84.782   2.3896 -12.31200 2.759372 
1 1 1   -2   23    2 o  186.854   1.8231  348.644   4.8081  367.512   10.101  331.502   9.1761  191.669   2.6349  182.040   2.5203 9.629135 3.646243 
1 1 1   -2   23    3 o  274.592   2.8265  753.147   10.635  744.050   18.509  765.434   25.000  272.682   3.3938  276.502   4.5208 -3.819611 5.652905 
1 1 1   -2   23    4 o   78.521   1.2119   61.523   1.3019   60.709   2.2579   62.632   3.0751   77.911   1.4490   79.131   1.9430 -1.220413 2.423844 
1 1 1   -2   23    5 o   55.473   1.0737   31.382   0.8190   37.183   1.5606   24.975   1.7234   60.975   1.2797   49.971   1.7244 11.00444 2.147358 
1 1 1   -2   23    6 o   80.749   1.2277   65.219   1.3732   65.237   2.4576   65.197   3.1119   80.763   1.5215   80.735   1.9273 0.2852631E-01 2.455454 
1 1 1   -2   23    7 o  105.174   1.2539  110.811   1.7020  111.335   2.7371  109.950   4.5005  105.509   1.2971  104.839   2.1464 0.6698532 2.507872 
1 1 1   -2   23    8 o  189.581   2.0245  363.313   4.9298  374.501   7.9595  345.108   12.952  193.486   2.0569  185.676   3.4877 7.809830 4.049024 
1 1 1   -2   23    9 o  249.229   2.7399  628.409   8.5240  644.659   13.372  599.841   23.510  253.816   2.6343  244.642   4.8050 9.173889 5.479718 
1 1 1   -2   23   10 o  303.134   3.0597  925.212   11.905  938.560   19.102  903.133   31.596  306.197   3.1192  300.070   5.2647 6.127106 6.119325 
1 1 1   -2   23   11 o  156.860   2.2169  246.190   6.9550  246.190   6.9550  ?   ?   156.860   2.2169  ?   ?       ?      ? 
1 1 1   -2   23   12 o   43.546   1.0273   19.148   0.6199   24.425   1.2810   14.199   1.2012   49.417   1.2961   37.675   1.5941 11.74165 2.054526 
1 1 1   -2   23   13 o   88.360   1.1533   77.758   1.4351   88.016   3.0751   68.782   2.6911   93.800   1.6392   82.920   1.6227 10.87952 2.306512 
1 1 1   -2   23   14 o   10.850   2.4864   1.1368   0.4343   1.0537   0.8264   1.2288   0.9155   10.475   3.4271   11.224   3.6034 -0.7485209 4.972891 
1 1 1   -2   23   15 o   61.498   1.6290   41.173   1.2173   50.897   2.0367   26.726   3.0259   71.331   1.4277   51.665   2.9284 19.66669 3.257901 
1 1 1   -2   23   16 o   65.655   1.7248   41.658   1.5102   35.967   2.4330   50.971   3.9813   59.955   2.0290   71.354   2.7898 -11.39946 3.449643 
1 1 1   -2   23   17 o  153.838   1.7466  237.003   3.7922  234.074   7.8397  239.748   7.3451  152.911   2.5635  154.765   2.3730 -1.854294 3.493223 
1 1 1   -2   23   18 o  185.365   1.9952  344.286   5.2263  334.937   10.577  353.418   10.331  182.870   2.8919  187.861   2.7497 -4.991562 3.990478 
1 1 1   -2   23   19 o   36.819   1.4704   13.783   0.7336   14.970   1.2964   12.236   1.6896   38.680   1.6758   34.959   2.4166 3.720963 2.940748 
1 1 1   -2   23   20 o   50.901   1.2820   26.024   0.9180   28.103   1.7940   23.845   1.8801   52.993   1.6927   48.809   1.9259 4.184326 2.564083 
1 1 1   -2   23   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   23   22 o   56.598   2.4778   32.112   2.8047   32.112   2.8047  ?   ?    56.598   2.4778  ?   ?       ?      ? 
1 1 1   -2   23   23 o  134.019   2.6544   0.0000   0.0000  ?   ?   180.249   7.1147  ?   ?   134.019   2.6544      ?      ? 
1 1 1   -2   23   24 f   21.917   2.4021   5.4155   0.6267   6.9550   1.0660   3.2195   1.5206   26.338   2.0236   17.495   4.3572 8.842951 4.804150 
1 1 1   -2   23   25 o   86.831   1.3370   75.586   1.6304   75.451   3.0505   75.740   3.5021   86.764   1.7579   86.899   2.0150 -0.1348953 2.674069 
1 1 1   -2   23   26 o   43.293   1.2849   18.226   0.7606   15.004   1.2718   23.022   1.8924   38.688   1.6437   47.898   1.9754 -9.209805 2.569786 
1 1 1   -2   23   27 o   35.150   1.4741   12.401   0.7289   12.230   1.3701   12.595   1.5575   34.901   1.9629   35.400   2.1998 -0.4996109 2.948252 
1 1 1   -2   23   28 o   90.968   1.4187   83.393   1.8138   87.825   3.4806   78.569   3.7878   93.530   1.8607   88.407   2.1422 5.122658 2.837485 
1 1 1   -2   23   29 f   45.424   1.4896   20.816   0.9418   21.332   1.7234   20.195   2.0767   46.075   1.8702   44.773   2.3191 1.302303 2.979255 
1 1 1   -2   23   30 o   38.627   1.6392   15.041   0.8923   14.850   1.6957   15.252   1.8831   38.384   2.2089   38.870   2.4224 -0.4856644 3.278300 
1 1 1   -2   23   31 o   20.620   2.7936   4.3944   0.7998   1.7971   1.3885   7.9227   1.8862   13.408   4.4424   27.832   3.3886 -14.42372 5.587299 
1 1 1   -2   23   32 o   36.213   1.9152   12.497   0.9190   9.1730   1.4438   18.318   2.5283   30.079   2.4001   42.347   2.9851 -12.26867 3.830331 
1 1 1   -2   23   33 o   32.343   2.1515   10.578   0.9240   9.9686   1.5114   11.535   2.3777   31.316   2.4132   33.370   3.5627 -2.053766 4.303008 
1 1 1   -2   23   34 o   29.421   2.2384   9.0811   0.8511   9.5754   1.4008   8.3159   2.1688   30.683   2.2828   28.159   3.8510 2.523252 4.476746 
1 1 1   -2   23   35 o   29.343   2.3221   8.9603   0.9623   8.2606   1.8708   9.7014   1.9814   28.151   3.3229   30.536   3.2444 -2.385328 4.644137 
1 1 1   -2   23   36 o   18.500   2.7928   3.7864   0.6986   4.1318   1.2134   3.3178   1.6466   19.914   3.0467   17.087   4.6816 2.827057 5.585696 
1 1 1   -2   23   37 o   17.830   3.2805   3.6266   0.8344   3.2993   1.5913   3.9875   1.7541   17.012   4.5764   18.648   4.7014 -1.636278 6.560930 
1 1 1   -2   23   38 o   16.445   3.7047   3.1695   1.0033   3.8339   1.6927   2.2026   2.4637   18.111   4.6497   14.779   5.7688 3.332169 7.409350 
1 1 1   -2   23   39 o   16.150   3.5731   2.8539   1.0765   5.3606   2.1197   0.2673   2.1873   20.913   5.1054   11.388   5.0005 9.525249 7.146268 
1 1 1   -2   23   40 f   16.583   3.4394   3.3746   0.8969   4.2701   1.6927   2.3654   1.9077   18.891   4.5315   14.274   5.1753 4.617056 6.878792 
1 1 1   -2   23   41 f   14.575   3.4532   2.2853   0.8874   0.6359   1.5329   4.5527   2.1074   10.400   4.3635   18.750   5.3533 -8.350012 6.906329 
1 1 1   -2   24    1 f   66.010   1.1407   42.904   0.8876   41.644   1.3087   45.561   2.7587   64.530   1.0140   67.490   2.0438 -2.959625 2.281481 
1 1 1   -2   24    2 o  212.495   2.0119  451.787   6.0435  432.845   11.965  471.118   12.211  207.993   2.8764  216.996   2.8137 -9.003601 4.023746 
1 1 1   -2   24    3 o  103.465   1.4051  106.925   1.9992  105.959   3.5082  108.205   4.6479  102.926   1.7042  104.004   2.2345 -1.077621 2.810230 
1 1 1   -2   24    4 o  188.908   1.9960  361.013   5.0483  378.740   8.6292  336.021   12.165  194.579   2.2174  183.237   3.3195 11.34138 3.991992 
1 1 1   -2   24    5 o  263.105   2.5634  688.912   8.6401  677.305   13.695  708.753   23.409  260.182   2.6318  266.029   4.3996 -5.846283 5.126718 
1 1 1   -2   24    6 o  142.845   1.6192  202.717   2.9785  198.491   4.7401  209.863   8.0148  140.870   1.6824  144.820   2.7672 -3.950211 3.238486 
1 1 1   -2   24    7 o  292.319   2.8858  856.410   10.954  858.267   17.722  853.404   28.683  292.836   3.0260  291.801   4.9149 1.035706 5.771700 
1 1 1   -2   24    8 o  160.090   1.8073  261.534   3.8366  282.974   6.5526  231.248   9.2559  168.185   1.9480  151.995   3.0448 16.19023 3.614653 
1 1 1   -2   24    9 o  146.384   1.8598  217.456   3.3457  224.575   5.1917  204.552   9.4095  149.833   1.7325  142.935   3.2915 6.897980 3.719637 
1 1 1   -2   24   10 o   47.996   1.2381   24.395   0.7311   28.087   1.1889   18.500   1.8985   52.993   1.1217   42.999   2.2076 9.994713 2.476244 
1 1 1   -2   24   11 o  193.625   1.9700  375.460   5.3865  381.625   10.512  368.981   11.047  195.262   2.6919  191.988   2.8770 3.274582 3.939936 
1 1 1   -2   24   12 f  123.449   1.4364  152.485   2.5073  152.082   5.0565  152.881   4.9736  123.286   2.0507  123.611   2.0118 -0.3246460 2.872755 
1 1 1   -2   24   13 o  222.756   2.1327  496.637   6.7156  511.140   13.750  482.792   13.127  225.930   3.0430  219.581   2.9890 6.349289 4.265474 
1 1 1   -2   24   14 o   49.106   1.3611   24.111   0.9192   24.011   1.6159   24.244   2.1320   48.991   1.6492   49.221   2.1657 -0.2303314 2.722131 
1 1 1   -2   24   15 o  155.545   1.8837  240.801   4.1054  225.144   7.4803  259.848   9.0993  149.982   2.4937  161.108   2.8240 -11.12538 3.767426 
1 1 1   -2   24   16 o  225.790   2.2558  510.058   7.1954  485.754   13.895  536.162   14.924  220.222   3.1547  231.359   3.2252 -11.13629 4.511571 
1 1 1   -2   24   17 o   67.351   1.1739   44.904   1.0997   40.968   1.9446   50.027   2.5313   63.993   1.5194   70.709   1.7900 -6.716476 2.347855 
1 1 1   -2   24   18 o  176.823   1.9430  312.969   4.8559  321.795   9.9686  304.586   9.4679  179.249   2.7807  174.397   2.7145 4.852661 3.885924 
1 1 1   -2   24   19 o   26.734   1.6793   6.8240   0.6044   5.3176   0.9769   9.2682   1.5852   23.048   2.1193   30.420   2.6055 -7.371866 3.358518 
1 1 1   -2   24   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   24   21 f  145.144   2.3957  218.735   4.6371  257.440   8.3220  170.029   10.472  160.261   2.5964  130.028   4.0270 30.23303 4.791453 
1 1 1   -2   24   22 o   80.205   1.3038   65.065   1.4499   70.883   2.6941   58.285   3.1396   84.141   1.6010   76.268   2.0582 7.872894 2.607574 
1 1 1   -2   24   23 o   41.107   1.1854   16.970   0.6858   17.897   1.3271   15.977   1.4193   42.276   1.5696   39.937   1.7769 2.339676 2.370830 
1 1 1   -2   24   24 o   15.652   2.5607   2.5494   0.5413   2.4607   0.9308   2.6726   1.2933   15.356   3.1392   15.949   4.0465 -0.5923738 5.121390 
1 1 1   -2   24   25 o   99.817   1.4394  100.073   2.0257  102.402   3.9107   97.570   4.2025  101.039   1.9352   98.594   2.1312 2.444832 2.878732 
1 1 1   -2   24   26 o   67.891   1.2286   45.971   1.1731   39.681   2.1842   53.268   2.5344   62.903   1.7362   72.880   1.7387 -9.977737 2.457135 
1 1 1   -2   24   27 o   31.686   1.7157   9.7996   0.7271   8.5739   1.1796   11.769   1.8954   29.214   2.0190   34.157   2.7746 -4.943254 3.431387 
1 1 1   -2   24   28 o   33.345   1.6216   11.185   0.7614   9.6706   1.4653   12.823   1.5852   30.990   2.3642   35.699   2.2201 -4.709156 3.243212 
1 1 1   -2   24   29 o   39.869   1.4940   15.620   0.7902   14.220   1.2780   17.888   2.0705   37.630   1.6980   42.108   2.4586 -4.477783 2.987980 
1 1 1   -2   24   30 o   55.681   1.4711   31.031   1.1488   28.342   2.0951   34.296   2.5436   53.050   1.9746   58.312   2.1810 -5.261520 2.942123 
1 1 1   -2   24   31 o   18.172   2.9188   3.6434   0.7195   4.3715   1.1919   2.5344   1.8155   20.719   2.8764   15.625   5.0798 5.094118 5.837614 
1 1 1   -2   24   32 o   24.768   2.5024   6.3323   0.8750   6.8997   1.8186   5.8061   1.6865   25.840   3.5190   23.695   3.5588 2.144882 5.004790 
1 1 1   -2   24   33 o   70.301   1.4203   49.954   1.4074   48.679   2.6696   51.376   2.9768   69.387   1.9237   71.214   2.0900 -1.826141 2.840545 
1 1 1   -2   24   34 o   15.259   3.2817   2.5302   0.7860   3.0228   1.4838   1.9753   1.6712   16.541   4.4052   13.977   4.8655 2.563735 6.563465 
1 1 1   -2   24   35 o   32.417   1.9671   10.839   0.9002   10.635   1.7326   11.059   1.8739   32.131   2.6962   32.703   2.8651 -0.5723267 3.934203 
1 1 1   -2   24   36 o   28.948   2.4690   8.8999   1.0051   8.0363   2.0367   9.7413   1.9845   27.453   3.7094   30.442   3.2595 -2.988573 4.938046 
1 1 1   -2   24   37 f   54.280   1.7992   30.923   1.3218   33.491   2.3378   27.583   3.0413   57.235   2.0423   51.325   2.9627 5.909138 3.598441 
1 1 1   -2   24   38 o   29.191   2.6609   9.2275   1.0940   8.2022   2.0490   10.402   2.3470   27.481   3.7281   30.901   3.7977 -3.419979 5.321765 
1 1 1   -2   24   39 o   10.065   3.1102  -0.3411   0.8557  -1.6374   1.5206   1.3271   1.9569   7.5813   3.6189   12.548   5.0593 -4.966787 6.220374 
1 1 1   -2   24   40 o   14.117   3.7527   2.2338   1.0320   1.6988   2.1289   2.7371   2.0029   13.209   5.2972   15.024   5.3171 -1.814505 7.505466 
1 1 1   -2   25    1 o  208.777   2.3952  448.042   6.2816  480.746   10.079  393.947   16.672  219.213   2.2990  198.342   4.2028 20.87163 4.790469 
1 1 1   -2   25    2 o  414.318   3.9739  1718.48   21.015  1711.26   33.325  1730.80   56.887  413.400   4.0306  415.235   6.8500 -1.834686 7.947850 
1 1 1   -2   25    3 o  120.830   1.4600  146.028   2.2580  145.960   3.5942  146.144   6.0733  120.802   1.4877  120.858   2.5126 -0.5518341E-01 2.919977 
1 1 1   -2   25    4 o  195.983   2.0025  385.470   5.1387  389.277   8.4142  379.496   13.200  197.261   2.1328  194.706   3.3898 2.555099 4.004951 
1 1 1   -2   25    5 o  198.844   2.2130  388.789   5.4619  372.400   8.3435  419.853   15.815  192.933   2.1623  204.755   3.8619 -11.82175 4.425997 
1 1 1   -2   25    6 o  293.281   3.0416  876.237   11.567  924.911   19.037  800.873   29.476  303.967   3.1314  282.595   5.2152 21.37256 6.083120 
1 1 1   -2   25    7 o   66.722   1.2099   45.432   1.0005   47.693   1.5729   41.481   2.7494   69.055   1.1388   64.390   2.1350 4.665314 2.419751 
1 1 1   -2   25    8 o  160.703   1.9615  261.130   3.9909  268.490   6.3467  248.663   10.752  163.821   1.9371  157.585   3.4115 6.236176 3.923087 
1 1 1   -2   25    9 o  160.822   1.9085  261.236   3.9064  268.032   6.2392  249.855   10.448  163.681   1.9059  157.963   3.3071 5.717667 3.816958 
1 1 1   -2   25   10 o  102.315   1.6149  106.840   2.0959  112.874   3.3731   96.937   5.5357  106.225   1.5877   98.406   2.8127 7.819061 3.229876 
1 1 1   -2   25   11 f  170.644   2.1955  289.144   4.6215  283.499   7.0717  299.790   13.339  168.323   2.1006  172.966   3.8559 -4.643082 4.390936 
1 1 1   -2   25   12 o  308.440   2.9039  953.620   12.664  944.996   24.951  962.509   25.716  307.033   4.0632  309.848   4.1497 -2.815765 5.807745 
1 1 1   -2   25   13 o   63.596   1.1387   40.398   1.0177   39.521   1.8985   41.411   2.1934   62.855   1.5102   64.337   1.7046 -1.481823 2.277384 
1 1 1   -2   25   14 o  157.315   1.8947  246.417   4.1843  229.420   7.6831  266.745   9.1883  151.398   2.5374  163.232   2.8145 -11.83470 3.789421 
1 1 1   -2   25   15 o  100.695   1.6731   95.994   2.0964   83.435   3.1365  121.307   6.3222   91.322   1.7173  110.068   2.8719 -18.74610 3.346210 
1 1 1   -2   25   16 o   94.840   1.3118   89.426   1.7450   82.357   3.1857   97.988   3.8584   90.725   1.7557   98.954   1.9496 -8.229004 2.623601 
1 1 1   -2   25   17 o  113.567   1.4614  128.665   2.3391  120.146   4.3991  138.338   4.9951  109.568   2.0075  117.566   2.1244 -7.997566 2.922826 
1 1 1   -2   25   18 o  162.099   2.5490   0.0000   0.0000  ?   ?   263.138   8.2637  ?   ?   162.099   2.5490      ?      ? 
1 1 1   -2   25   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   25   20 o   49.530   1.5411   24.681   1.0710   26.435   2.0552   22.773   2.2364   51.382   1.9999   47.679   2.3453 3.702778 3.082191 
1 1 1   -2   25   21 o   53.265   1.2771   28.492   0.9580   30.447   1.8739   26.447   1.9599   55.144   1.6991   51.386   1.9071 3.757954 2.554203 
1 1 1   -2   25   22 o   95.503   1.3733   91.337   1.8537   96.049   3.7970   86.842   3.6219   97.909   1.9390   93.098   1.9452 4.811295 2.746582 
1 1 1   -2   25   23 o   47.688   1.3575   22.917   0.8956   23.857   1.6220   21.759   1.9999   48.799   1.6619   46.576   2.1469 2.223595 2.714992 
1 1 1   -2   25   24 o   94.396   1.2900   88.759   1.7112   80.148   3.1488   99.007   3.7478   89.422   1.7606   99.370   1.8858 -9.948250 2.579944 
1 1 1   -2   25   25 o   24.786   1.9740   6.2119   0.6875   5.6955   1.4193   6.6970   1.3332   23.771   2.9853   25.802   2.5837 -2.030909 3.948094 
1 1 1   -2   25   26 o   47.555   1.4226   22.441   0.8922   21.479   1.4500   23.980   2.3194   46.286   1.5663   48.825   2.3752 -2.538517 2.845153 
1 1 1   -2   25   27 f   67.946   1.3137   46.248   1.2534   44.906   2.3255   47.816   2.7187   66.896   1.7381   68.995   1.9702 -2.098930 2.627332 
1 1 1   -2   25   28 o  101.092   1.5055  102.340   2.0997   99.050   3.6864  106.694   4.8783   99.289   1.8564  102.895   2.3705 -3.606514 3.010920 
1 1 1   -2   25   29 o   12.743   2.7763   1.2009   0.6477   3.2594   1.4746  -0.4116   1.1551   17.462   4.2552   8.0238   3.5671 9.438269 5.552557 
1 1 1   -2   25   30 o   7.5591   2.4064  -1.3402   0.6205   0.2458   1.1121  -3.3423   1.4039   9.0450   3.7508   6.0732   3.0158 2.971786 4.812840 
1 1 1   -2   25   31 o   66.514   1.5141   44.832   1.4190   48.218   2.7986   41.349   2.8785   69.106   2.0249   63.922   2.2515 5.183628 3.028101 
1 1 1   -2   25   32 o   14.911   3.5137   2.2580   0.8617   2.5651   1.4285   1.7910   2.1719   15.388   4.4120   14.434   5.4699 0.9539175 7.027437 
1 1 1   -2   25   33 o   15.983   3.2321   2.7954   0.8025   3.6065   1.3363   1.5759   2.0091   18.269   3.7848   13.697   5.2403 4.571979 6.464156 
1 1 1   -2   25   34 o   36.032   2.1076   13.324   1.0566   12.598   1.8862   14.248   2.4023   35.029   2.6924   37.035   3.2433 -2.005955 4.215195 
1 1 1   -2   25   35 o   47.707   1.7292   22.953   1.0840   21.550   1.7480   25.243   2.8539   46.062   1.8974   49.351   2.8914 -3.288868 3.458388 
1 1 1   -2   25   36 o   39.736   2.1830   16.846   1.1781   19.415   2.1658   13.781   2.5835   43.429   2.4935   36.044   3.5839 7.384491 4.365952 
1 1 1   -2   25   37 o   20.348   3.4070   4.8748   0.9600   5.4159   1.6159   4.0827   2.3654   22.444   3.5998   18.251   5.7855 4.192419 6.814027 
1 1 1   -2   25   38 o   14.899   3.2530   2.4541   0.8514   3.9782   1.6282   0.7834   1.7848   18.423   4.4602   11.374   4.7364 7.048223 6.505906 
1 1 1   -2   25   39 o   23.497   2.9022   6.3156   0.9260   5.1179   1.8831   7.4742   1.8217   20.762   4.6512   26.232   3.4723 -5.469404 5.804343 
1 1 1   -2   25   40 o   16.873   3.3353   3.2533   0.9264   0.9800   1.6589   6.1286   2.0982   11.297   4.6193   22.449   4.8124 -11.15205 6.670585 
1 1 1   -2   26    1 o  154.290   1.9498  236.962   3.5901  234.421   5.3699  242.089   10.832  153.084   1.7539  155.496   3.4830 -2.411575 3.899679 
1 1 1   -2   26    2 o   41.889   1.0101   17.070   0.5712   14.933   0.9400   20.380   1.4561   38.640   1.2164   45.138   1.6130 -6.497463 2.020226 
1 1 1   -2   26    3 o   80.276   1.1106   65.904   1.2147   75.986   2.2333   53.880   2.6634   87.162   1.2811   73.390   1.8146 13.77227 2.221256 
1 1 1   -2   26    4 o  102.881   1.3254  106.688   1.7641  109.256   2.8631  102.568   4.5957  104.515   1.3697  101.247   2.2695 3.267403 2.650840 
1 1 1   -2   26    5 o  168.207   2.0494  274.880   4.1478  258.260   6.1501  309.307   12.740  160.672   1.9139  175.742   3.6245 -15.07011 4.098791 
1 1 1   -2   26    6 o   89.787   1.3743   77.576   1.4921   71.363   2.2088   90.513   4.5988   84.468   1.3075   95.106   2.4177 -10.63837 2.748589 
1 1 1   -2   26    7 o  129.228   1.7169  165.121   2.8100  159.830   4.3837  174.569   7.8274  126.401   1.7341  132.055   2.9637 -5.653831 3.433740 
1 1 1   -2   26    8 o   71.726   1.4350   48.908   1.2535   43.619   1.8524   59.978   3.8769   66.037   1.4026   77.414   2.5040 -11.37774 2.870024 
1 1 1   -2   26    9 o  246.773   2.6645  610.697   8.3625  612.277   13.243  607.991   22.690  247.323   2.6773  246.223   4.6076 1.099869 5.328962 
1 1 1   -2   26   10 o   87.034   1.4192   77.955   1.5931   85.282   2.6450   66.859   4.0059   92.335   1.4323   81.732   2.4506 10.60225 2.838474 
1 1 1   -2   26   11 o  112.637   1.6672  127.973   2.3196  130.360   3.5973  123.639   6.5311  114.154   1.5756  111.121   2.9387 3.033188 3.334472 
1 1 1   -2   26   12 o  168.411   2.4023  283.865   8.0916  283.865   8.0916  ?   ?   168.411   2.4023  ?   ?       ?      ? 
1 1 1   -2   26   13 o  163.280   1.9433  266.719   4.4546  264.481   8.3067  269.307   9.6061  162.554   2.5551  164.007   2.9286 -1.452774 3.886501 
1 1 1   -2   26   14 o   90.375   1.4855   81.648   1.7623   81.350   2.8815   82.118   4.5373   90.176   1.5977   90.574   2.5048 -0.3980331 2.970966 
1 1 1   -2   26   15 o  107.807   1.3427  114.900   2.0069  104.555   3.5144  128.671   4.6787  102.225   1.7189  113.389   2.0631 -11.16438 2.685347 
1 1 1   -2   26   16 o   45.886   1.1228   20.954   0.7224   19.630   1.3210   22.552   1.5944   44.296   1.4910   47.476   1.6791 -3.179214 2.245608 
1 1 1   -2   26   17 o  127.472   1.5023  162.652   2.7079  166.066   5.4405  159.268   5.3914  128.805   2.1119  126.140   2.1371 2.665466 3.004534 
1 1 1   -2   26   18 o   89.408   1.2662   79.947   1.6000   82.953   3.2932   77.107   3.1119   91.041   1.8086   87.775   1.7727 3.265137 2.532492 
1 1 1   -2   26   19 o   27.576   1.6604   7.6199   0.6431   7.6616   1.2073   7.5725   1.3763   27.660   2.1824   27.492   2.5030 0.1674976 3.320827 
1 1 1   -2   26   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   26   21 o   87.233   1.7326   76.210   3.0228   76.210   3.0228  ?   ?    87.233   1.7326  ?   ?       ?      ? 
1 1 1   -2   26   22 o   37.242   1.4042   13.919   0.7068   13.999   1.2073   13.806   1.7050   37.386   1.6146   37.097   2.2980 0.2888947 2.808485 
1 1 1   -2   26   23 o   69.898   1.3187   47.822   1.2427   42.753   2.0490   55.634   3.1580   65.328   1.5683   74.468   2.1204 -9.139816 2.637322 
1 1 1   -2   26   24 o   35.116   1.5817   12.297   0.7620   11.790   1.3179   12.991   1.8063   34.284   1.9220   35.948   2.5124 -1.664406 3.163306 
1 1 1   -2   26   25 o   62.584   1.3248   39.180   1.1547   38.123   2.0797   40.498   2.5958   61.659   1.6865   63.509   2.0437 -1.850292 2.649683 
1 1 1   -2   26   26 o   14.787   2.8423   2.2121   0.6406   1.1336   1.1827   3.4867   1.3978   11.408   4.0809   18.166   3.9572 -6.758240 5.684500 
1 1 1   -2   26   27 o   34.666   1.5832   12.126   0.7726   13.560   1.5544   10.709   1.5360   36.721   2.1166   32.611   2.3550 4.109245 3.166359 
1 1 1   -2   26   28 o   53.940   1.4569   29.372   1.1032   30.812   2.1012   27.780   2.3224   55.362   1.8977   52.519   2.2111 2.843868 2.913780 
1 1 1   -2   26   29 o   12.221   3.0581   1.3576   0.6617   1.5145   1.2349   1.1766   1.4254   12.460   4.1895   11.981   4.4560 0.4786930 6.116205 
1 1 1   -2   26   30 f   26.724   2.5264   7.0805   0.9132   5.8429   1.4961   9.0194   2.3439   23.919   3.1274   29.530   3.9687 -5.611290 5.052854 
1 1 1   -2   26   31 o   57.676   1.4925   33.443   1.2079   27.660   2.2364   40.234   2.6266   52.280   2.1389   63.072   2.0822 -10.79228 2.985014 
1 1 1   -2   26   32 o   28.466   2.0470   8.1758   0.8107   7.0564   1.4254   9.6522   1.8801   26.283   2.7117   30.649   3.0671 -4.366438 4.093940 
1 1 1   -2   26   33 o   30.622   1.9476   9.4904   0.8317   8.2422   1.4746   11.105   1.9077   28.386   2.5973   32.858   2.9029 -4.471992 3.895277 
1 1 1   -2   26   34 o   52.546   1.5934   28.019   1.1782   24.865   2.1903   31.691   2.5498   49.379   2.2179   55.712   2.2883 -6.332592 3.186750 
1 1 1   -2   26   35 o   40.867   1.9061   17.306   1.0975   18.994   2.1965   15.621   2.1934   42.929   2.5583   38.804   2.8263 4.124981 3.812150 
1 1 1   -2   26   36 o   55.106   1.6034   31.180   1.2214   31.393   2.1842   30.910   2.7709   55.491   1.9681   54.721   2.5319 0.7696724 3.206819 
1 1 1   -2   26   37 f   29.761   2.2804   9.4139   0.9586   9.3604   1.9661   9.4648   1.8708   29.627   3.3181   29.895   3.1290 -0.2680511 4.560756 
1 1 1   -2   26   38 o   36.172   1.9622   13.824   0.9898   13.984   1.8186   13.634   2.1719   36.590   2.4851   35.755   3.0372 0.8349953 3.924365 
1 1 1   -2   26   39 o   33.794   1.9676   12.080   0.9380   11.219   1.7787   13.041   1.9845   32.558   2.7316   35.029   2.8326 -2.471222 3.935133 
1 1 1   -2   26   40 o   19.440   3.4142   4.5880   0.9923   2.1995   1.7664   7.6493   2.2641   13.712   4.9791   25.168   4.6729 -11.45652 6.828398 
1 1 1   -2   27    1 o  184.501   2.1227  343.110   5.0684  350.644   8.2237  331.008   13.210  187.203   2.1965  181.799   3.6330 5.404495 4.245397 
1 1 1   -2   27    2 o  181.766   2.1491  312.289   4.5640  280.384   6.5587  385.287   15.007  167.410   1.9589  196.122   3.8259 -28.71178 4.298198 
1 1 1   -2   27    3 o  112.018   1.5394  129.849   2.2258  144.955   3.7325  107.532   5.5142  120.380   1.5503  103.655   2.6599 16.72566 3.078713 
1 1 1   -2   27    4 o  143.762   1.8339  209.308   3.2444  215.166   5.0319  198.675   9.1330  146.659   1.7155  140.863   3.2418 5.795914 3.667739 
1 1 1   -2   27    5 o  209.022   2.4433  429.727   6.1128  414.222   9.0931  461.528   18.650  203.462   2.2346  214.582   4.3457 -11.11993 4.886559 
1 1 1   -2   27    6 o  149.382   1.9962  228.064   4.0582  258.760   7.3820  190.584   9.0132  160.806   2.2953  137.957   3.2667 22.84846 3.992448 
1 1 1   -2   27    7 o  105.313   1.5883  111.205   2.1159  111.805   3.3362  110.165   5.7846  105.720   1.5778  104.906   2.7570 0.8144073 3.176596 
1 1 1   -2   27    8 f  252.668   2.8296  645.652   8.9373  660.612   14.027  619.382   24.631  256.889   2.7301  248.446   4.9571 8.443344 5.659156 
1 1 1   -2   27    9 o  116.795   1.7249  132.599   2.4047  125.006   3.5482  148.568   7.4619  111.785   1.5870  121.804   3.0631 -10.01918 3.449787 
1 1 1   -2   27   10 o  182.298   2.2106  329.442   5.0470  321.012   7.8090  344.847   14.269  179.104   2.1800  185.493   3.8463 -6.389664 4.421189 
1 1 1   -2   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   27   12 o  106.994   1.7672  114.527   3.7816  114.527   3.7816  ?   ?   106.994   1.7672  ?   ?       ?      ? 
1 1 1   -2   27   13 o   71.676   1.1636   51.854   1.1595   56.423   2.1688   46.605   2.4914   75.103   1.4439   68.250   1.8252 6.853149 2.327280 
1 1 1   -2   27   14 o  153.436   1.6908  234.563   3.6456  218.981   6.7307  252.976   7.9534  147.911   2.2753  158.962   2.5017 -11.05122 3.381604 
1 1 1   -2   27   15 o  130.936   1.5080  171.606   2.7907  172.318   5.4804  170.868   5.6863  131.215   2.0884  130.657   2.1760 0.5579376 3.016013 
1 1 1   -2   27   16 o   76.905   1.3128   59.237   1.4185   59.953   2.6726   58.426   3.0228   77.405   1.7264   76.405   1.9782 0.9995193 2.625564 
1 1 1   -2   27   17 o  158.559   1.7578  251.633   3.9364  246.365   7.6032  257.289   8.1623  156.845   2.4238  160.272   2.5464 -3.427399 3.515514 
1 1 1   -2   27   18 o   40.905   1.3589   17.414   0.7435   22.988   1.4438   11.495   1.5329   47.930   1.5062   33.880   2.2623 14.05011 2.717857 
1 1 1   -2   27   19 o   82.814   2.4149   68.730   3.9997   68.730   3.9997  ?   ?    82.814   2.4149  ?   ?       ?      ? 
1 1 1   -2   27   20 o   47.424   1.2734   22.599   0.8494   25.550   1.7111   19.692   1.6865   50.512   1.6938   44.337   1.9020 6.175400 2.546805 
1 1 1   -2   27   21 o   91.969   1.3634   84.586   1.7644   81.869   3.3055   87.696   3.7847   90.398   1.8283   93.540   2.0230 -3.142601 2.726782 
1 1 1   -2   27   22 o   37.847   1.5336   15.065   0.7634   18.742   1.3885   10.574   1.6957   43.253   1.6051   32.440   2.6137 10.81340 3.067193 
1 1 1   -2   27   23 o   63.903   1.2972   40.641   1.1342   38.950   1.9507   42.990   2.7095   62.350   1.5643   65.456   2.0697 -3.106247 2.594391 
1 1 1   -2   27   24 o   85.087   1.4112   71.736   1.6566   65.707   2.8692   79.973   3.9199   80.943   1.7724   89.230   2.1965 -8.287148 2.822397 
1 1 1   -2   27   25 o   51.186   1.3737   26.275   0.9788   25.992   1.7695   26.625   2.1903   50.899   1.7382   51.473   2.1276 -0.5740547 2.747405 
1 1 1   -2   27   26 o   13.827   3.2371   1.8658   0.7411   2.0920   1.4039   1.6128   1.5698   14.311   4.4434   13.343   4.7087 0.9684362 6.474194 
1 1 1   -2   27   27 o   34.097   1.9755   12.212   0.8896   14.509   1.5852   9.2744   2.0275   37.976   2.0871   30.218   3.3548 7.757713 3.951016 
1 1 1   -2   27   28 o   29.248   2.0114   8.8166   0.8055   9.9471   1.4807   7.4680   1.7664   31.399   2.3579   27.097   3.2594 4.301985 4.022881 
1 1 1   -2   27   29 o   36.702   1.8390   13.932   0.8392   14.681   1.3271   12.644   2.2825   38.204   1.7369   35.200   3.2421 3.003429 3.678072 
1 1 1   -2   27   30 o   64.882   1.4584   42.643   1.3278   44.476   2.5190   40.600   2.8078   66.411   1.8966   63.354   2.2160 3.057217 2.916766 
1 1 1   -2   27   31 o   42.833   1.9050   19.871   1.0304   24.109   1.7695   13.962   2.4668   48.877   1.8101   36.790   3.3526 12.08673 3.810039 
1 1 1   -2   27   32 o   30.218   2.3282   9.4040   0.9475   9.2160   1.6005   9.6768   2.3224   30.022   2.6655   30.414   3.8180 -0.3918762 4.656413 
1 1 1   -2   27   33 o   24.305   3.1659   6.5123   0.9843   6.8229   1.6312   6.0395   2.4822   25.656   3.1790   22.953   5.4758 2.702978 6.331753 
1 1 1   -2   27   34 o   17.415   3.0259   3.4003   0.7579   2.3378   1.4961   4.4913   1.5360   14.588   4.5985   20.243   3.9344 -5.654977 6.051899 
1 1 1   -2   27   35 o   37.918   1.8532   14.807   0.9843   15.406   2.1627   14.306   1.8063   38.532   2.8064   37.305   2.4211 1.227303 3.706370 
1 1 1   -2   27   36 f   13.452   3.3771   1.9062   0.7994   1.8555   1.4438   1.9692   1.7910   13.154   4.5279   13.750   5.0116 -0.5960131 6.754115 
1 1 1   -2   27   37 o   37.764   2.2175   15.130   1.1809   14.564   2.2426   15.759   2.4945   37.099   3.0224   38.429   3.2455 -1.330471 4.434938 
1 1 1   -2   27   38 o   11.939   3.5614   0.8378   0.9827   0.9830   1.5882   0.6021   2.5774   11.324   4.5612   12.554   5.4709 -1.229800 7.122882 
1 1 1   -2   27   39 o   35.305   2.3769   13.595   1.1098   13.695   1.8555   13.446   2.7617   36.070   2.5720   34.540   3.9978 1.530159 4.753748 
1 1 1   -2   28    1 o  158.156   1.9599  256.714   3.9209  275.045   6.3283  226.858   10.307  165.806   1.9083  150.505   3.4240 15.30095 3.919877 
1 1 1   -2   28    2 o   60.412   1.2312   36.438   0.9228   36.265   1.4254   36.756   2.6173   60.215   1.1836   60.609   2.1592 -0.3939552 2.462332 
1 1 1   -2   28    3 o  171.004   2.0658  300.069   4.5598  324.642   7.5418  262.493   11.532  180.127   2.0935  161.882   3.5619 18.24483 4.131586 
1 1 1   -2   28    4 o  176.401   2.1667  318.477   4.8611  339.038   7.8674  285.232   12.721  184.074   2.1370  168.728   3.7697 15.34592 4.333325 
1 1 1   -2   28    5 o  125.758   1.7014  160.233   2.5965  164.567   3.9813  152.107   7.4650  128.262   1.5520  123.254   3.0283 5.008476 3.402830 
1 1 1   -2   28    6 o   96.897   1.5526   90.637   1.7138   85.303   2.4515  103.029   5.6955   92.348   1.3273  101.446   2.8071 -9.098114 3.105115 
1 1 1   -2   28    7 o  144.967   1.8300  207.260   3.1650  201.173   4.7063  219.762   9.6645  141.807   1.6594  148.128   3.2622 -6.320938 3.660017 
1 1 1   -2   28    8 o  109.247   1.5927  120.004   2.1371  121.307   3.2901  117.590   6.0979  110.121   1.4939  108.374   2.8134 1.746796 3.185379 
1 1 1   -2   28    9 o   6.2993   3.1025  -3.0198   1.3916  -3.0198   1.3916  ?   ?    6.2993   3.1025  ?   ?       ?      ? 
1 1 1   -2   28   10 o  224.421   2.6973  504.167   12.107  504.167   12.107  ?   ?   224.421   2.6973  ?   ?       ?      ? 
1 1 1   -2   28   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   28   12 o   56.613   1.3914   31.039   0.9818   28.613   1.4899   35.727   2.8785   53.482   1.3929   59.743   2.4090 -6.261234 2.782736 
1 1 1   -2   28   13 o   8.5946   2.6673  -0.1869   0.5536   0.0246   0.8356  -0.6021   1.6404   7.5630   3.1996   9.6261   4.2685 -2.063155 5.334558 
1 1 1   -2   28   14 o  100.213   1.3195  100.758   1.8615  112.951   3.7540   88.765   3.6925  106.246   1.7666   94.180   1.9604 12.06606 2.638942 
1 1 1   -2   28   15 f  115.983   1.4530  133.607   2.3525  123.897   4.2209  145.834   5.3146  111.266   1.8968  120.700   2.2016 -9.433144 2.905962 
1 1 1   -2   28   16 o   46.857   1.2390   22.028   0.7973   22.376   1.4070   21.572   1.8401   47.291   1.4876   46.423   1.9819 0.8681717 2.478093 
1 1 1   -2   28   17 o   26.685   2.3472   8.4406   0.6766   11.508   1.1397   3.9598   1.6650   33.909   1.6805   19.461   4.3832 14.44810 4.694327 
1 1 1   -2   28   18 o   88.708   1.8354   78.784   3.2563   78.784   3.2563  ?   ?    88.708   1.8354  ?   ?       ?      ? 
1 1 1   -2   28   19 o   8.4486   2.5716  -0.2264   0.5544   0.3840   0.8724  -1.2902   1.5206   8.5765   3.4084   8.3206   3.8518 0.2559357 5.143288 
1 1 1   -2   28   20 o   84.784   1.3024   71.838   1.5567   68.195   2.9399   75.937   3.3085   82.511   1.7815   87.058   1.9002 -4.547272 2.604723 
1 1 1   -2   28   21 o   31.199   1.6419   9.8189   0.6829   10.027   1.1489   9.5140   1.6835   31.631   1.8162   30.768   2.7358 0.8628235 3.283719 
1 1 1   -2   28   22 o   45.508   1.3352   20.782   0.8196   20.862   1.3947   20.668   1.9876   45.635   1.5281   45.381   2.1899 0.2538033 2.670316 
1 1 1   -2   28   23 o   51.775   1.2504   26.393   0.9004   21.753   1.5790   32.551   2.0951   46.581   1.6949   56.968   1.8388 -10.38755 2.500799 
1 1 1   -2   28   24 o   46.983   1.3257   22.125   0.8798   20.687   1.6988   23.670   1.8248   45.402   1.8709   48.564   1.8787 -3.162430 2.651345 
1 1 1   -2   28   25 o   21.492   2.9583   5.3276   0.8403   7.5725   1.4746   2.3531   1.9538   27.405   2.6903   15.579   5.2696 11.82566 5.916659 
1 1 1   -2   28   26 o   10.420   3.0314   0.3596   0.7011   0.7066   1.1459  -0.1874   1.8063   10.221   3.9455   10.619   4.6032 -0.3983126 6.062746 
1 1 1   -2   28   27 o   14.925   2.9825   2.3370   0.6621   2.8201   1.3670   1.8831   1.2841   16.275   4.1788   13.575   4.2565 2.699622 5.964926 
1 1 1   -2   28   28 o   48.598   1.7127   24.165   1.1439   26.336   2.0828   21.519   2.5375   51.126   2.0370   46.071   2.7539 5.054386 3.425329 
1 1 1   -2   28   29 o   49.293   1.5006   24.540   1.0460   24.315   2.1012   24.763   2.0828   49.063   2.1414   49.523   2.1029 -0.4592438 3.001261 
1 1 1   -2   28   30 o   33.274   2.3520   11.947   1.0206   14.804   1.8401   8.3896   2.2917   38.185   2.4095   28.362   4.0401 9.823256 4.704042 
1 1 1   -2   28   31 f   17.684   3.2424   3.4371   0.8038   3.5819   1.3793   3.2348   1.9261   18.202   3.9018   17.166   5.1798 1.035870 6.484872 
1 1 1   -2   28   32 o   30.348   2.1868   9.4272   0.9306   7.8367   1.7050   11.339   2.0490   27.553   3.0940   33.144   3.0911 -5.590496 4.373513 
1 1 1   -2   28   33 o   23.304   2.7638   5.6782   0.8727   4.2854   1.5022   7.6093   2.0828   19.811   3.9310   26.798   3.8862 -6.986454 5.527682 
1 1 1   -2   28   34 o   20.698   3.1789   4.7990   0.8924   4.5619   1.6036   5.0964   2.0122   20.293   4.0945   21.103   4.8639 -0.8098965 6.357896 
1 1 1   -2   28   35 o   30.248   2.4324   9.6524   1.0241   9.4372   1.8493   9.9195   2.2948   30.035   3.0786   30.461   3.7667 -0.4260559 4.864783 
1 1 1   -2   28   36 o   60.127   1.8601   37.729   1.5745   39.755   3.0566   35.577   3.2471   61.939   2.4675   58.316   2.7841 3.622803 3.720125 
1 1 1   -2   28   37 o   35.048   2.1465   13.223   1.0081   13.947   1.7418   12.230   2.3931   36.615   2.3786   33.480   3.5739 3.134296 4.293032 
1 1 1   -2   28   38 o   10.405   3.3176  -0.2763   1.0191  -0.3164   1.8555  -0.2273   2.2610   9.8987   4.4566   10.911   4.9157 -1.012523 6.635159 
1 1 1   -2   28   39 o   35.092   2.1994   13.222   1.0720   12.558   1.9108   14.070   2.4422   34.356   2.7808   35.828   3.4083 -1.472031 4.398784 
1 1 1   -2   29    1 o  218.934   2.3173  490.185   6.7489  535.222   11.624  427.843   16.091  231.245   2.5134  206.622   3.8939 24.62323 4.634601 
1 1 1   -2   29    2 o   82.307   1.3239   70.041   1.4450   80.787   2.5436   55.907   3.3454   89.869   1.4152   74.744   2.2379 15.12450 2.647812 
1 1 1   -2   29    3 o   84.445   1.3610   67.932   1.3946   60.988   2.0582   82.523   4.3254   78.085   1.3179   90.805   2.3817 -12.71972 2.722019 
1 1 1   -2   29    4 o  141.140   1.8459  196.702   3.1186  191.312   4.6510  207.670   9.4648  138.287   1.6817  143.993   3.2866 -5.706467 3.691801 
1 1 1   -2   29    5 o  108.605   1.5346  114.589   2.0016  107.763   2.9645  128.778   6.1624  103.793   1.4281  113.418   2.7167 -9.624786 3.069175 
1 1 1   -2   29    6 o  133.208   1.6475  177.770   2.8750  178.394   4.7002  176.787   7.4035  133.533   1.7599  132.883   2.7857 0.6494904 3.295080 
1 1 1   -2   29    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   29    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   29    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   29   10 o  121.944   2.2685  148.823   5.5327  148.823   5.5327  ?   ?   121.944   2.2685  ?   ?       ?      ? 
1 1 1   -2   29   11 o  193.953   2.7376  368.350   6.9229  340.417   10.995  415.841   18.693  184.360   2.9818  203.545   4.5919 -19.18523 5.475102 
1 1 1   -2   29   12 o   63.465   1.4881   39.843   1.3000   36.956   2.2456   43.813   3.0874   60.772   1.8476   66.158   2.3333 -5.385414 2.976242 
1 1 1   -2   29   13 o  125.733   2.0125  156.254   3.2058  150.721   4.9981  166.149   8.9395  122.719   2.0364  128.747   3.4717 -6.027931 4.024925 
1 1 1   -2   29   14 o  204.764   2.7951  412.244   7.5106  383.865   12.042  459.279   19.959  195.724   3.0763  213.804   4.6675 -18.08018 5.590136 
1 1 1   -2   29   15 o   59.602   1.6674   35.549   1.9876   35.549   1.9876  ?   ?    59.602   1.6674  ?   ?       ?      ? 
1 1 1   -2   29   16 o   76.538   1.2701   58.285   1.3501   55.554   2.3992   61.799   3.0874   74.507   1.6101   78.569   1.9647 -4.062180 2.540190 
1 1 1   -2   29   17 o  104.531   1.9908  106.540   2.5632   99.772   3.8676  119.839   7.6001   99.821   1.9373  109.241   3.4786 -9.420204 3.981675 
1 1 1   -2   29   18 o   12.256   2.6625   0.7499   0.6511  -1.2657   1.1858   3.2041   1.4438   7.0291   3.2991   17.482   4.1799 -10.45333 5.324956 
1 1 1   -2   29   19 o   80.342   1.3237   64.774   1.4809   65.756   2.7034   63.584   3.2747   81.031   1.6681   79.652   2.0557 1.379349 2.647313 
1 1 1   -2   29   20 o   28.306   1.4838   7.9466   0.5874   6.9827   1.0537   9.1607   1.3271   26.391   1.9963   30.220   2.1957 -3.829018 2.967563 
1 1 1   -2   29   21 o   35.738   1.4999   12.669   0.7482   11.268   1.3332   14.460   1.7050   33.520   1.9887   37.957   2.2459 -4.436825 2.999883 
1 1 1   -2   29   22 o   10.687   2.9190   0.6511   0.6502   1.2349   1.2503   0.0184   1.3548   11.843   4.2000   9.5322   4.0551 2.310521 5.838086 
1 1 1   -2   29   23 o   11.526   2.7822   0.9219   0.6306  -0.4424   1.3240   2.1627   1.2042   8.6657   3.8397   14.387   4.0273 -5.721389 5.564403 
1 1 1   -2   29   24 o   18.406   2.2146   3.3389   0.6531   8.3773   1.5299  -0.4147   1.1397   28.829   2.6533   7.9824   3.5465 20.84696 4.429145 
1 1 1   -2   29   25 o   53.288   1.3074   28.525   0.9543   28.597   1.6681   28.428   2.2303   53.398   1.5619   53.178   2.0970 0.2203598 2.614777 
1 1 1   -2   29   26 o   38.267   1.7677   15.491   0.8755   18.450   1.5237   11.492   2.0582   42.857   1.7776   33.677   3.0559 9.180634 3.535300 
1 1 1   -2   29   27 f   13.465   3.1975   1.5838   0.7826   2.5436   1.3056   0.1475   1.9538   15.458   4.1392   11.472   4.8747 3.986305 6.395030 
1 1 1   -2   29   28 o   59.239   1.5028   35.166   1.2332   33.396   2.1750   37.485   2.8477   57.585   1.8885   60.894   2.3383 -3.309013 3.005665 
1 1 1   -2   29   29 o   65.239   1.6110   42.866   1.4649   40.894   2.6327   45.340   3.3024   63.626   2.0689   66.852   2.4699 -3.225967 3.221926 
1 1 1   -2   29   30 o   14.720   3.0934   2.3074   0.7119   2.8754   1.2319   1.5299   1.6865   16.312   3.8360   13.128   4.8540 3.183853 6.186831 
1 1 1   -2   29   31 o   19.438   3.1622   4.1745   0.8980   5.7969   1.7510   2.4668   1.8432   23.567   3.7151   15.310   5.1183 8.256768 6.324463 
1 1 1   -2   29   32 o   12.317   3.4791   1.0362   0.8717   1.0598   1.4162   0.9984   2.2671   11.491   4.3986   13.143   5.3916 -1.652637 6.958253 
1 1 1   -2   29   33 o   16.442   3.4757   2.8228   0.8646   1.5084   1.4285   4.8384   2.1903   12.465   4.4824   20.420   5.3131 -7.954918 6.951336 
1 1 1   -2   29   34 o   9.4207   2.8038  -0.9445   0.7591   1.4838   1.5544  -3.2625   1.4838   12.534   4.6549   6.3078   3.1267 6.225896 5.607532 
1 1 1   -2   29   35 o   49.798   1.7588   25.681   1.2320   29.414   2.5221   22.115   2.4084   53.424   2.3605   46.172   2.6081 7.251411 3.517684 
1 1 1   -2   29   36 o   29.111   2.6265   9.3014   1.0527   11.784   2.1381   6.8936   2.0736   33.275   3.2128   24.947   4.1560 8.327263 5.253016 
1 1 1   -2   29   37 o   24.107   2.6283   6.3539   0.8940   6.0549   1.7019   6.6847   1.8831   23.570   3.6102   24.644   3.8206 -1.073849 5.256519 
1 1 1   -2   29   38 o   12.141   3.3282   0.4828   0.9926  -2.2426   2.0275   3.0966   1.9446   8.4899   4.0827   15.792   5.2572 -7.302171 6.656307 
1 1 1   -2   29   39 o   12.348   3.4227   1.5508   0.8643   1.2872   1.5974   1.8616   1.8831   11.650   4.6176   13.047   5.0535 -1.396997 6.845459 
1 1 1   -2   30    1 o  122.151   1.6357  152.950   2.5869  165.372   4.2916  134.099   6.5126  128.570   1.6690  115.732   2.8137 12.83807 3.271425 
1 1 1   -2   30    2 o  268.744   2.5320  722.933   13.609  722.933   13.609  ?   ?   268.744   2.5320  ?   ?       ?      ? 
1 1 1   -2   30    3 o  143.655   2.2143  206.585   4.4967  212.186   9.1976  201.228   8.7982  145.557   3.1594  141.753   3.1034 3.804565 4.428638 
1 1 1   -2   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   30    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   30    6 f  141.227   1.9337  197.318   3.4704  190.974   5.4313  208.546   9.6123  138.156   1.9656  144.298   3.3307 -6.142761 3.867462 
1 1 1   -2   30    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   30    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   30    9 o  102.308   1.6117  106.048   2.2016  111.673   3.7540   98.070   5.3238  105.647   1.7767   98.969   2.6896 6.677765 3.223433 
1 1 1   -2   30   10 o  105.310   1.8080  106.693   2.4749   93.496   3.8707  130.090   6.8628   96.658   2.0023  113.962   3.0110 -17.30442 3.615977 
1 1 1   -2   30   11 o   85.574   1.6751   69.508   1.8314   59.348   2.7986   88.747   5.2992   77.013   1.8170   94.134   2.8147 -17.12109 3.350198 
1 1 1   -2   30   12 o  248.438   3.1263  606.428   9.4850  577.803   14.282  663.032   28.241  240.162   2.9734  256.715   5.5004 -16.55257 6.252656 
1 1 1   -2   30   13 o  171.231   2.5403  288.674   5.7491  269.454   9.3051  319.746   15.044  164.003   2.8369  178.460   4.2148 -14.45688 5.080616 
1 1 1   -2   30   14 o   61.139   1.5596   37.242   1.1400   36.870   1.7080   37.988   3.4283   60.705   1.4068   61.574   2.7839 -0.8681450 3.119217 
1 1 1   -2   30   15 o  115.127   1.9693  131.938   2.6404  130.305   3.8830  135.408   8.2514  114.103   1.7015  116.151   3.5520 -2.048439 3.938511 
1 1 1   -2   30   16 o   28.217   2.3788   7.9780   1.3425   7.9780   1.3425  ?   ?    28.217   2.3788  ?   ?       ?      ? 
1 1 1   -2   30   17 o  163.858   1.9099  269.074   4.3962  264.941   8.2022  273.847   9.4740  162.538   2.5232  165.178   2.8678 -2.640427 3.819794 
1 1 1   -2   30   18 o   60.652   1.2742   36.827   1.0916   36.136   2.1105   37.567   2.2610   60.065   1.7568   61.239   1.8461 -1.173145 2.548386 
1 1 1   -2   30   19 f  106.398   1.5300  112.938   2.2741  107.154   4.1103  120.100   5.0903  103.389   1.9878  109.407   2.3263 -6.018074 3.059904 
1 1 1   -2   30   20 o   18.297   2.4167   3.4540   0.5866   3.5236   1.0107   3.3577   1.3978   18.722   2.6992   17.872   4.0096 0.8502369 4.833467 
1 1 1   -2   30   21 o   14.465   3.0641   2.0224   0.6389   1.4377   1.0230   2.9952   1.7019   12.007   3.8045   16.923   4.8041 -4.916058 6.128103 
1 1 1   -2   30   22 o   38.525   1.4761   14.894   0.7909   11.084   1.4776   19.283   1.7019   33.216   2.2243   43.835   1.9412 -10.61962 2.952266 
1 1 1   -2   30   23 f   67.833   1.2678   45.662   1.1930   41.801   2.0951   50.768   2.7709   64.561   1.6226   71.105   1.9485 -6.543716 2.535627 
1 1 1   -2   30   24 o   41.695   1.4866   17.724   0.8537   19.771   1.5790   15.314   1.8586   44.384   1.7788   39.006   2.3824 5.378548 2.973224 
1 1 1   -2   30   25 o   26.234   2.3071   7.6375   0.7363   10.368   1.3548   4.3868   1.6128   32.102   2.1101   20.367   4.1034 11.73481 4.614142 
1 1 1   -2   30   26 o   16.238   2.8522   2.8147   0.6589   3.3792   1.3056   2.2395   1.3302   17.860   3.7720   14.616   4.2793 3.244092 5.704414 
1 1 1   -2   30   27 o   77.171   1.4339   60.385   1.5471   65.219   2.9399   55.016   3.2655   80.506   1.8259   73.835   2.2114 6.671516 2.867753 
1 1 1   -2   30   28 o   29.590   2.3982   9.4396   0.8996   11.071   1.5237   7.0871   2.1965   33.076   2.3033   26.105   4.2071 6.971548 4.796341 
1 1 1   -2   30   29 o   26.438   2.5611   7.3913   0.9010   4.9490   1.7050   10.128   1.9108   21.441   4.1230   31.435   3.0393 -9.993338 5.122160 
1 1 1   -2   30   30 f   22.960   2.9731   5.4658   0.8195   5.0534   1.2380   6.2730   2.4238   22.227   2.7850   23.694   5.2537 -1.467228 5.946221 
1 1 1   -2   30   31 o   25.805   2.9583   6.9334   1.0325   5.2439   1.7633   9.3204   2.4914   21.955   4.1667   29.655   4.2006 -7.700729 5.916597 
1 1 1   -2   30   32 o   24.023   2.6604   5.7616   0.8325   3.5789   1.3240   9.4587   2.2426   18.112   3.7788   29.934   3.7458 -11.82283 5.320763 
1 1 1   -2   30   33 o   39.860   2.0623   16.143   1.1029   14.580   1.8125   18.573   2.8170   37.688   2.4046   42.031   3.3511 -4.342781 4.124530 
1 1 1   -2   30   34 o   10.901   3.3644   0.1148   0.9250   0.0676   1.5268   0.1874   2.3470   9.8161   4.2432   11.987   5.2221 -2.170516 6.728713 
1 1 1   -2   30   35 o   11.876   3.4534   0.8015   0.9561   1.4623   1.6804  -0.0707   2.2180   12.520   4.7917   11.232   4.9743 1.287790 6.906811 
1 1 1   -2   30   36 o   18.001   3.7580   4.0030   1.0792   5.3760   2.1074   2.5620   2.2118   21.030   5.0636   14.972   5.5542 6.058243 7.515921 
1 1 1   -2   30   37 o   30.659   2.9703   11.375   1.0420   13.664   1.7142   7.8274   2.6573   36.234   2.3654   25.084   5.4493 11.15036 5.940569 
1 1 1   -2   30   38 o   12.590   3.6449   1.2878   1.0574   1.9323   1.9476   0.5222   2.3132   13.389   5.1490   11.791   5.1603 1.597519 7.289780 
1 1 1   -2   31    1 o  108.997   1.5234  118.843   3.3208  118.843   3.3208  ?   ?   108.997   1.5234  ?   ?       ?      ? 
1 1 1   -2   31    2 o  193.651   1.9512  375.208   7.5571  375.208   7.5571  ?   ?   193.651   1.9512  ?   ?       ?      ? 
1 1 1   -2   31    3 o  113.532   3.0170   0.0000   0.0000  ?   ?   129.061   6.8506  ?   ?   113.532   3.0170      ?      ? 
1 1 1   -2   31    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   31    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   31    6 o  111.236   1.7343  117.256   2.4889   98.372   3.8308  152.285   7.1055   99.152   1.9318  123.321   2.8809 -24.16829 3.468632 
1 1 1   -2   31    7 o   86.574   1.4789   70.568   1.6390   58.552   2.4975   93.505   4.7677   76.502   1.6323   96.647   2.4666 -20.14540 2.957786 
1 1 1   -2   31    8 o   12.763   2.4905   1.5371   0.5233   2.4484   0.7711  -0.3871   1.6282   15.639   2.4653   9.8873   4.3281 5.751361 4.980962 
1 1 1   -2   31    9 o  143.570   2.1437  196.361   4.0159  164.690   6.2607  253.022   11.200  128.259   2.4407  158.880   3.5248 -30.62070 4.287336 
1 1 1   -2   31   10 o   65.882   1.4001   42.814   1.1165   41.512   1.6773   45.407   3.3393   64.419   1.3019   67.344   2.4792 -2.925232 2.800276 
1 1 1   -2   31   11 o  164.399   2.5617  261.480   5.5820  227.070   8.9272  318.898   14.896  150.549   2.9649  178.250   4.1784 -27.70061 5.123471 
1 1 1   -2   31   12 o   46.588   1.7829   19.589   1.0698   11.766   1.6220   34.747   3.1427   34.279   2.3659   58.897   2.6679 -24.61887 3.565853 
1 1 1   -2   31   13 o   28.111   2.1289   7.0730   0.7172   5.4743   1.0230   10.823   2.3992   23.382   2.1875   32.839   3.6530 -9.457157 4.257852 
1 1 1   -2   31   14 o   45.263   1.6825   21.059   0.8878   22.085   1.3332   19.016   2.6573   46.980   1.4189   43.546   3.0511 3.433743 3.364903 
1 1 1   -2   31   15 o   36.779   2.3345   13.554   1.7172   13.554   1.7172  ?   ?    36.779   2.3345  ?   ?       ?      ? 
1 1 1   -2   31   16 o   49.418   1.5708   23.513   0.9460   21.495   1.4070   27.654   2.8877   46.338   1.5182   52.497   2.7503 -6.158875 3.141509 
1 1 1   -2   31   17 o   73.112   1.3373   53.383   1.3642   51.812   2.4699   55.321   3.0474   71.926   1.7170   74.297   2.0508 -2.371140 2.674669 
1 1 1   -2   31   18 o   41.429   1.3626   16.917   0.7758   15.209   1.3271   19.320   1.8678   38.965   1.7029   43.894   2.1276 -4.928909 2.725202 
1 1 1   -2   31   19 o   59.128   1.1867   34.566   0.9685   31.513   1.6773   38.738   2.2917   56.091   1.4952   62.164   1.8433 -6.073147 2.373420 
1 1 1   -2   31   20 o   28.973   1.3968   8.2201   0.5425   7.4004   0.8878   9.5078   1.3947   27.175   1.6335   30.772   2.2662 -3.596823 2.793567 
1 1 1   -2   31   21 o   46.502   1.3453   21.882   0.8427   22.779   1.4500   20.638   2.0122   47.677   1.5206   45.327   2.2196 2.350010 2.690536 
1 1 1   -2   31   22 o   30.390   1.5890   9.5894   0.6277   10.737   1.0629   7.9350   1.5329   32.721   1.6242   28.059   2.7316 4.662230 3.177980 
1 1 1   -2   31   23 o   76.535   1.4728   59.371   1.5361   62.276   2.7034   55.548   3.5574   78.782   1.7157   74.287   2.3943 4.494980 2.945587 
1 1 1   -2   31   24 o   26.429   2.4321   7.6384   0.7675   9.0040   1.2718   5.5603   1.9354   29.919   2.1254   22.940   4.3753 6.978760 4.864253 
1 1 1   -2   31   25 o   14.435   3.3040   1.7997   0.7686   0.6267   1.2472   3.6833   2.0029   10.325   4.0840   18.545   5.1948 -8.220352 6.607948 
1 1 1   -2   31   26 o   33.136   1.8529   11.104   0.8565   11.007   1.5606   11.222   1.8985   33.013   2.3636   33.258   2.8542 -0.2458305 3.705776 
1 1 1   -2   31   27 o   48.915   1.4820   24.748   0.9883   29.851   1.8708   19.034   2.0951   54.467   1.7174   43.363   2.4158 11.10430 2.964044 
1 1 1   -2   31   28 o   41.061   1.9286   17.418   1.0932   19.821   2.0582   14.696   2.3316   44.226   2.3270   37.896   3.0763 6.329674 3.857284 
1 1 1   -2   31   29 o   28.522   2.2166   8.2543   0.8820   7.1977   1.5667   9.6154   2.0183   26.504   2.9557   30.541   3.3042 -4.037817 4.433259 
1 1 1   -2   31   30 o   10.323   3.1391   0.1923   0.7331   0.2642   1.1090   0.0522   2.1627   8.9909   3.7380   11.655   5.0442 -2.663714 6.278273 
1 1 1   -2   31   31 o   23.941   2.8971   6.1649   0.9575   6.7768   1.9415   5.5695   1.8893   25.362   3.8275   22.519   4.3500 2.842800 5.794193 
1 1 1   -2   31   32 o   12.282   3.3443   1.2569   0.7946   1.2657   1.3394   1.2442   1.9538   11.739   4.3285   12.824   5.0993 -1.085441 6.688683 
1 1 1   -2   31   33 o   19.647   3.4287   4.3848   0.9654   2.8232   1.7664   6.2669   2.1289   15.786   4.9991   23.509   4.6939 -7.723241 6.857416 
1 1 1   -2   31   34 o   23.518   2.9653   6.6690   0.8820   8.9794   1.5667   3.6925   2.0183   29.399   2.6646   17.637   5.2983 11.76178 5.930552 
1 1 1   -2   31   35 o   9.0880   2.8478  -0.7183   0.7810   0.7342   1.5698  -2.1565   1.5544   10.905   4.4821   7.2709   3.5143 3.634271 5.695557 
1 1 1   -2   31   36 o   26.172   2.6225   7.3077   0.9422   5.9996   1.5913   9.2068   2.3101   23.576   3.3749   28.768   4.0151 -5.192860 5.245050 
1 1 1   -2   31   37 o   11.844   3.5747   0.5964   1.0651  -0.4977   1.9354   1.9354   2.3685   9.8520   4.4804   13.836   5.5712 -3.983792 7.149307 
1 1 1   -2   31   38 o   7.3827   2.5863  -2.4050   0.8010  -2.2702   1.2288  -2.6573   2.3009   5.9699   2.9406   8.7955   4.2554 -2.825621 5.172603 
1 1 1   -2   32    1 o  120.080   1.4429  144.243   3.4652  144.243   3.4652  ?   ?   120.080   1.4429  ?   ?       ?      ? 
1 1 1   -2   32    2 o   50.384   1.0274   25.390   1.0353   25.390   1.0353  ?   ?    50.384   1.0274  ?   ?       ?      ? 
1 1 1   -2   32    3 o  209.017   2.4844  429.902   6.4086  411.844   9.7444  464.594   18.721  202.839   2.4020  215.195   4.3497 -12.35599 4.968868 
1 1 1   -2   32    4 o   89.280   1.4303   80.274   1.6150   81.660   2.5559   77.897   4.3868   90.350   1.4144   88.211   2.4865 2.138947 2.860695 
1 1 1   -2   32    5 o   56.057   1.3848   29.614   0.9444   25.875   1.3885   37.561   2.9522   50.859   1.3651   61.255   2.4098 -10.39568 2.769543 
1 1 1   -2   32    6 o  222.155   2.7565  491.328   8.4170  469.487   14.601  521.054   19.873  216.447   3.3729  227.863   4.3607 -11.41539 5.512917 
1 1 1   -2   32    7 o  101.325   1.5169   99.088   1.9592   89.306   3.0198  117.160   5.5787   94.479   1.5981  108.172   2.5787 -13.69294 3.033717 
1 1 1   -2   32    8 o  157.737   2.1996  243.948   4.7035  218.809   7.8305  281.761   11.778  147.820   2.6487  167.654   3.5126 -19.83398 4.399294 
1 1 1   -2   32    9 f  160.058   2.2946  250.439   4.9384  223.758   8.1070  292.021   12.635  149.471   2.7119  170.644   3.7022 -21.17226 4.589182 
1 1 1   -2   32   10 o  138.197   2.1222  186.470   3.9459  165.584   6.4758  219.049   10.101  128.587   2.5181  147.807   3.4169 -19.22050 4.244464 
1 1 1   -2   32   11 o   83.868   1.6996   67.986   1.7247   62.991   2.5590   78.311   5.2900   79.341   1.6126   88.394   2.9923 -9.052971 3.399162 
1 1 1   -2   32   12 o  167.736   2.5795  274.214   5.3567  255.455   8.1070  310.751   15.790  159.686   2.5384  175.786   4.4913 -16.10037 5.158984 
1 1 1   -2   32   13 f   82.747   1.9349   66.288   2.1130   58.168   3.3669   79.970   5.6740   76.210   2.2090   89.285   3.1775 -13.07499 3.869860 
1 1 1   -2   32   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   32   15 o   81.838   1.6154   66.117   1.5902   64.042   2.3777   70.309   4.8015   79.985   1.4864   83.690   2.8686 -3.704979 3.230845 
1 1 1   -2   32   16 o   55.288   1.6215   29.845   1.0766   28.238   1.5974   33.168   3.3024   53.108   1.5040   57.469   2.8732 -4.360600 3.243033 
1 1 1   -2   32   17 o   68.326   1.5396   46.000   1.2555   44.390   1.8647   49.318   3.8431   66.586   1.4002   70.065   2.7425 -3.479187 3.079266 
1 1 1   -2   32   18 o   48.706   1.2670   23.931   0.8372   24.736   1.4531   22.837   1.9753   49.697   1.4619   47.716   2.0699 1.981647 2.534070 
1 1 1   -2   32   19 o   37.983   1.4697   14.206   0.7754   10.989   1.3640   18.444   1.7971   33.093   2.0608   42.872   2.0959 -9.778965 2.939317 
1 1 1   -2   32   20 o   82.178   1.3440   68.254   1.5451   76.050   2.9921   59.929   3.1949   87.091   1.7178   77.265   2.0675 9.826294 2.688006 
1 1 1   -2   32   21 o   15.886   2.8074   2.6835   0.6247   3.2471   0.9892   1.7172   1.6957   17.950   2.7554   13.821   4.8923 4.128577 5.614856 
1 1 1   -2   32   22 o   16.176   2.5602   2.9404   0.5777   4.0305   0.9523   1.2595   1.4684   20.011   2.3794   12.341   4.5340 7.670249 5.120426 
1 1 1   -2   32   23 o   19.967   2.6300   4.5689   0.6286   5.6771   1.0076   2.7310   1.6712   23.760   2.1204   16.174   4.8136 7.586538 5.259923 
1 1 1   -2   32   24 o   53.847   1.5111   29.746   1.0964   32.720   1.9323   25.845   2.5344   57.084   1.6925   50.610   2.5039 6.473850 3.022231 
1 1 1   -2   32   25 o   41.010   1.8371   16.850   1.0099   16.177   1.6804   17.864   2.5313   40.073   2.0966   41.946   3.0173 -1.873074 3.674253 
1 1 1   -2   32   26 o   11.616   3.3125   0.7290   0.8022   0.8110   1.3210   0.6021   2.0429   10.887   4.2293   12.345   5.0993 -1.458370 6.624930 
1 1 1   -2   32   27 o   50.605   1.6054   25.858   1.1214   25.451   1.9814   26.388   2.5835   50.222   1.9727   50.989   2.5334 -0.7672234 3.210886 
1 1 1   -2   32   28 o   46.076   1.5933   21.686   1.0260   25.541   2.0582   17.854   2.0459   50.244   2.0482   41.907   2.4410 8.336918 3.186518 
1 1 1   -2   32   29 o   17.523   3.2237   2.8314   0.9424   0.0246   1.6097   6.7953   2.2733   10.157   4.3734   24.889   4.7374 -14.73185 6.447450 
1 1 1   -2   32   30 o   29.079   2.3010   8.7904   0.9358   7.0625   1.8094   10.641   1.9384   26.038   3.4745   32.120   3.0175 -6.081913 4.601922 
1 1 1   -2   32   31 o   15.758   3.7809   2.6023   1.0059   1.6957   1.8063   3.7417   2.2702   13.468   5.0147   18.048   5.6598 -4.580129 7.561773 
1 1 1   -2   32   32 o   19.975   3.1808   4.5574   0.8818   5.4067   1.6957   3.6372   1.8371   22.182   3.9655   17.768   4.9743 4.413786 6.361534 
1 1 1   -2   32   33 o   38.523   2.1893   15.199   1.1606   13.016   1.9784   18.297   2.8078   35.410   2.7935   41.636   3.3718 -6.225891 4.378673 
1 1 1   -2   32   34 o   34.540   2.2944   12.140   1.0638   9.7567   1.7172   16.020   2.7955   30.528   2.8126   38.551   3.6257 -8.023447 4.588717 
1 1 1   -2   32   35 o   56.140   1.8260   32.965   1.4040   32.895   2.4576   33.058   3.2747   56.431   2.1775   55.850   2.9317 0.5807648 3.651955 
1 1 1   -2   32   36 o   22.523   3.2040   6.0601   0.9947   7.9657   1.9415   4.0581   2.0398   26.993   3.5963   18.052   5.3036 8.940798 6.407969 
1 1 1   -2   32   37 o   18.276   3.6205   4.2381   1.0088   5.1855   1.8862   3.1488   2.1688   20.727   4.6631   15.824   5.5396 4.902647 7.240965 
1 1 1   -2   33    1 o   74.786   1.3145   55.947   1.9661   55.947   1.9661  ?   ?    74.786   1.3145  ?   ?       ?      ? 
1 1 1   -2   33    2 o  295.623   2.7314  875.160   16.149  875.160   16.149  ?   ?   295.623   2.7314  ?   ?       ?      ? 
1 1 1   -2   33    3 o   23.812   2.0543   5.0570   0.5931   2.3839   0.8817   10.552   1.8125   15.163   3.0143   32.460   2.7918 -17.29699 4.108572 
1 1 1   -2   33    4 o   97.237   1.3576   94.316   1.7422   93.214   2.8600   96.034   4.4575   96.527   1.4815   97.948   2.2754 -1.421173 2.715201 
1 1 1   -2   33    5 o  115.254   1.6513  132.213   2.4262  130.074   3.8277  135.914   6.6263  114.019   1.6785  116.490   2.8441 -2.471252 3.302529 
1 1 1   -2   33    6 f  166.086   2.2842  269.508   5.0684  242.307   8.2514  312.822   13.139  155.552   2.6523  176.621   3.7195 -21.06932 4.568325 
1 1 1   -2   33    7 o   86.142   1.3824   73.811   1.5558   72.306   2.5160   76.250   4.0765   85.013   1.4798   87.271   2.3356 -2.257759 2.764883 
1 1 1   -2   33    8 o  129.219   1.9350  161.294   3.3255  139.023   5.3361  198.128   8.8258  117.839   2.2641  140.600   3.1386 -22.76077 3.870059 
1 1 1   -2   33    9 o  165.037   2.3520  264.378   5.0185  238.627   7.8520  309.986   13.907  154.351   2.5436  175.722   3.9571 -21.37079 4.704064 
1 1 1   -2   33   10 o   56.157   1.4800   31.316   0.9929   30.803   1.4838   32.354   3.0013   55.487   1.3370   56.827   2.6408 -1.340046 2.959965 
1 1 1   -2   33   11 o   95.463   1.8207   88.833   2.3272   78.874   3.7908  104.669   6.0273   88.751   2.1357  102.176   2.9495 -13.42524 3.641480 
1 1 1   -2   33   12 o   60.681   1.7497   33.553   1.1879   28.686   1.6466   46.157   4.2639   53.538   1.5378   67.825   3.1434 -14.28661 3.499345 
1 1 1   -2   33   13 o   34.893   1.5099   12.187   1.0537   12.187   1.0537  ?   ?    34.893   1.5099  ?   ?       ?      ? 
1 1 1   -2   33   14 o   43.594   1.7310   20.549   0.8571   23.418   1.3117   15.142   2.4730   48.371   1.3559   38.818   3.1854 9.552921 3.461943 
1 1 1   -2   33   15 o   66.602   1.7125   44.274   1.3339   43.865   1.9692   45.134   4.1349   66.192   1.4875   67.012   3.0852 -0.8204269 3.425047 
1 1 1   -2   33   16 o   49.223   1.6857   23.443   0.9506   22.008   1.3640   26.745   3.1365   46.881   1.4547   51.565   3.0413 -4.684067 3.371302 
1 1 1   -2   33   17 o   33.436   2.0571   11.745   0.7743   12.611   1.1489   9.9563   2.3747   35.478   1.6192   31.394   3.7821 4.084526 4.114108 
1 1 1   -2   33   18 f   34.517   1.7747   10.858   0.7632   8.2760   1.1213   16.361   2.3900   28.725   1.9518   40.309   2.9646 -11.58465 3.549393 
1 1 1   -2   33   19 o   61.573   1.3634   38.044   1.1856   38.219   2.3040   37.859   2.4422   61.725   1.8663   61.421   1.9881 0.3038177 2.726869 
1 1 1   -2   33   20 o   42.996   1.3017   18.319   0.7724   16.804   1.3394   20.383   1.8248   40.937   1.6359   45.054   2.0251 -4.116802 2.603304 
1 1 1   -2   33   21 o   50.385   1.4036   25.428   0.9528   25.101   1.6097   25.903   2.3347   50.028   1.6088   50.742   2.3006 -0.7149277 2.807298 
1 1 1   -2   33   22 o   11.610   2.8053   0.8228   0.6674   2.1228   1.0967  -1.1981   1.7050   14.199   3.7899   9.0212   4.1371 5.177580 5.610600 
1 1 1   -2   33   23 o   54.243   1.5967   29.665   1.1732   29.823   2.0122   29.445   2.8140   54.480   1.8467   54.006   2.6052 0.4739876 3.193367 
1 1 1   -2   33   24 o   24.948   2.6217   6.4574   0.8090   6.4758   1.2902   6.4266   2.1688   25.317   2.5482   24.580   4.5825 0.7372608 5.243326 
1 1 1   -2   33   25 o   44.775   1.4115   20.271   0.8782   20.905   1.6036   19.504   1.9415   45.589   1.7588   43.961   2.2082 1.627651 2.823018 
1 1 1   -2   33   26 o   53.312   1.5824   28.450   1.1703   26.232   2.0582   31.374   2.7126   50.983   2.0186   55.641   2.4376 -4.657715 3.164871 
1 1 1   -2   33   27 o   29.095   2.4531   8.8963   0.9225   9.4648   1.5237   8.0241   2.3378   30.513   2.4969   27.677   4.2234 2.835764 4.906229 
1 1 1   -2   33   28 o   24.292   3.0247   6.1324   0.9736   5.2593   1.6189   7.4496   2.4422   22.516   3.5951   26.068   4.8652 -3.552376 6.049403 
1 1 1   -2   33   29 o   43.938   1.5877   19.713   0.9770   20.883   1.8524   18.407   2.0675   45.386   2.0407   42.489   2.4329 2.897068 3.175458 
1 1 1   -2   33   30 o   44.294   1.9768   20.059   1.1938   19.304   2.0459   21.117   2.8662   43.485   2.3525   45.102   3.1774 -1.616966 3.953499 
1 1 1   -2   33   31 o   15.274   3.6282   2.5425   0.9231   2.3501   1.7449   2.7587   1.9599   14.755   4.9800   15.794   5.2779 -1.039235 7.256476 
1 1 1   -2   33   32 o   13.148   3.6961   1.3504   0.9994   1.5575   1.6435   1.0291   2.5498   12.834   4.7824   13.462   5.6369 -0.6281710 7.392279 
1 1 1   -2   33   33 o   26.589   3.1047   7.9408   1.1220   8.3681   2.0982   7.4496   2.4115   27.846   3.7675   25.333   4.9358 2.512730 6.209352 
1 1 1   -2   33   34 o   18.806   3.5660   4.1860   0.9642   3.3055   1.7418   5.2777   2.1596   16.698   4.8994   20.914   5.1828 -4.216036 7.132012 
1 1 1   -2   33   35 o   12.108   3.3534   1.0335   0.9105   2.1750   1.6251  -0.4209   2.0705   13.856   4.8004   10.360   4.6837 3.495667 6.706786 
1 1 1   -2   33   36 o   12.030   3.5503   1.0089   0.9719   0.4301   1.6589   1.8278   2.3470   10.412   4.4601   13.648   5.5250 -3.235279 7.100557 
1 1 1   -2   33   37 o   18.451   3.9454   4.5075   1.1127   4.6694   1.8432   4.2609   2.8078   19.427   4.7721   17.475   6.2842 1.951662 7.890773 
1 1 1   -2   34    1 o   44.910   1.0671   20.174   0.9585   20.174   0.9585  ?   ?    44.910   1.0671  ?   ?       ?      ? 
1 1 1   -2   34    2 o  131.817   2.2210  173.936   5.8552  173.936   5.8552  ?   ?   131.817   2.2210  ?   ?       ?      ? 
1 1 1   -2   34    3 o   29.729   1.3175   8.8412   0.7834   8.8412   0.7834  ?   ?    29.729   1.3175  ?   ?       ?      ? 
1 1 1   -2   34    4 o   59.505   1.3405   35.725   1.0349   36.670   1.6865   34.222   2.6788   60.543   1.3928   58.466   2.2909 2.077240 2.681070 
1 1 1   -2   34    5 o   46.857   1.3732   22.444   0.8085   23.728   1.2902   20.287   2.1658   48.702   1.3246   45.012   2.4058 3.689915 2.746337 
1 1 1   -2   34    6 o   84.024   1.3024   70.157   1.4360   68.438   2.3316   72.914   3.7386   82.707   1.4096   85.340   2.1904 -2.632751 2.604776 
1 1 1   -2   34    7 o  111.567   1.6810  124.179   2.5856  121.071   4.5404  128.290   6.0058  109.972   2.0644  113.162   2.6536 -3.190773 3.362015 
1 1 1   -2   34    8 o   31.487   1.9526   10.479   0.6795   11.373   1.0015   8.5924   2.1135   33.713   1.4853   29.260   3.6116 4.452700 3.905105 
1 1 1   -2   34    9 o  130.411   2.0906  163.467   3.5098  143.505   5.4344  199.870   9.9103  119.702   2.2699  141.118   3.5113 -21.41596 4.181157 
1 1 1   -2   34   10 o   40.617   2.1675   14.443   1.0170   11.041   1.4131   23.178   3.6280   33.203   2.1280   48.032   3.7767 -14.82856 4.334969 
1 1 1   -2   34   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   34   12 o   30.763   1.7032   10.270   0.6200   12.134   0.9923   7.1639   1.6527   34.818   1.4249   26.707   3.0941 8.110958 3.406477 
1 1 1   -2   34   13 o   58.468   1.6076   31.751   1.0342   28.232   1.4316   40.913   3.7263   53.109   1.3477   63.827   2.9191 -10.71743 3.215210 
1 1 1   -2   34   14 o  101.283   1.8358  105.024   2.2125  109.280   3.3608   96.823   6.4758  104.462   1.6086   98.103   3.3005 6.359032 3.671622 
1 1 1   -2   34   15 o  152.684   2.4383  231.897   4.3985  226.065   6.5096  244.049   13.563  150.122   2.1681  155.247   4.3682 -5.124741 4.876622 
1 1 1   -2   34   16 o   18.091   2.9846   3.1902   0.6480   2.7095   0.9431   4.2455   2.0705   16.148   3.0319   20.035   5.1419 -3.886795 5.969248 
1 1 1   -2   34   17 o   13.176   3.1705   0.9871   0.5564   0.0553   0.7373   3.8523   2.2671   7.1666   3.0174   19.185   5.5770 -12.01862 6.340904 
1 1 1   -2   34   18 f  101.027   1.8962  104.549   2.1858  107.735   3.2195   97.812   6.8075  103.683   1.5525   98.372   3.4601 5.311508 3.792471 
1 1 1   -2   34   19 o   54.968   1.7343   31.577   1.0967   33.783   1.6466   27.178   3.2840   58.064   1.4179   51.871   3.1655 6.192928 3.468551 
1 1 1   -2   34   20 o   54.159   1.2966   29.459   0.9757   29.593   1.7633   29.295   2.1842   54.318   1.6232   53.999   2.0224 0.3186302 2.593230 
1 1 1   -2   34   21 o   62.483   1.3641   39.230   1.1891   39.380   2.1750   39.048   2.6235   62.642   1.7360   62.325   2.1047 0.3165207 2.728281 
1 1 1   -2   34   22 o   54.758   1.4891   30.609   1.1103   33.279   1.9814   27.206   2.5252   57.570   1.7209   51.947   2.4306 5.623207 2.978106 
1 1 1   -2   34   23 f   35.680   1.7923   12.371   0.8500   10.552   1.3609   15.397   2.2641   32.374   2.1018   38.986   2.9037 -6.611732 3.584574 
1 1 1   -2   34   24 o   40.577   1.6138   16.660   0.8990   16.893   1.5852   16.355   2.0767   40.960   1.9350   40.195   2.5832 0.7647667 3.227607 
1 1 1   -2   34   25 o   47.015   1.4374   22.154   0.9409   20.893   1.6804   23.759   2.1381   45.541   1.8449   48.488   2.2048 -2.947460 2.874846 
1 1 1   -2   34   26 o   37.144   1.9469   14.228   1.0011   15.907   1.8801   12.316   2.1412   39.606   2.3735   34.683   3.0868 4.922348 3.893785 
1 1 1   -2   34   27 o   17.784   2.9683   3.3360   0.7189   2.5006   1.2227   4.5281   1.7449   15.198   3.9767   20.369   4.4078 -5.171425 5.936535 
1 1 1   -2   34   28 o   18.011   3.5031   3.6258   0.9872   4.9705   1.7449   1.8739   2.2733   21.372   4.2326   14.650   5.5831 6.722296 7.006155 
1 1 1   -2   34   29 o   18.158   3.6277   3.4325   0.8964   2.3654   1.3824   5.4006   2.5498   14.731   4.3768   21.584   5.7867 -6.853598 7.255497 
1 1 1   -2   34   30 o   20.474   3.3648   4.7422   0.9561   4.4513   1.8586   5.0504   1.9692   19.822   4.7444   21.127   4.7726 -1.305155 6.729513 
1 1 1   -2   34   31 o   19.766   3.6732   4.3524   1.0316   2.6757   1.7326   6.8198   2.5498   15.433   4.9576   24.100   5.4215 -8.666744 7.346445 
1 1 1   -2   34   32 o   28.611   2.4664   8.6684   0.9747   8.5156   1.7295   8.8658   2.2333   28.526   3.0316   28.696   3.8914 -0.1705151 4.932861 
1 1 1   -2   34   33 o   41.482   1.9546   17.967   1.1434   17.341   2.1719   18.662   2.4146   40.787   2.6625   42.178   2.8624 -1.391426 3.909241 
1 1 1   -2   34   34 o   31.171   2.4183   10.429   1.0278   9.8918   1.7603   11.182   2.4699   30.564   2.8796   31.779   3.8861 -1.214643 4.836692 
1 1 1   -2   34   35 o   32.634   2.3943   11.587   1.0951   9.8027   2.1688   13.406   2.2118   29.900   3.6268   35.368   3.1269 -5.468081 4.788664 
1 1 1   -2   34   36 o   15.744   3.7326   3.0834   0.9797   3.1979   1.7787   2.9430   2.1811   16.063   5.0043   15.426   5.5395 0.6372433 7.465207 
1 1 1   -2   35    1 o   74.413   1.1332   55.391   1.6865   55.391   1.6865  ?   ?    74.413   1.1332  ?   ?       ?      ? 
1 1 1   -2   35    2 o  172.941   1.8874  299.354   6.5280  299.354   6.5280  ?   ?   172.941   1.8874  ?   ?       ?      ? 
1 1 1   -2   35    3 o  106.763   1.3955  114.042   2.9798  114.042   2.9798  ?   ?   106.763   1.3955  ?   ?       ?      ? 
1 1 1   -2   35    4 o   98.426   1.7238   94.835   2.0399   90.424   3.0351  103.877   6.2208   95.059   1.5964  101.793   3.0556 -6.733856 3.447512 
1 1 1   -2   35    5 o   67.397   1.3711   42.296   1.1216   35.927   1.6374   56.144   3.5604   59.924   1.3662   74.871   2.3777 -14.94693 2.742292 
1 1 1   -2   35    6 o   33.655   1.7190   10.715   0.7195   9.2774   1.0752   13.624   2.1750   30.445   1.7658   36.865   2.9499 -6.419558 3.438052 
1 1 1   -2   35    7 o   35.992   1.7897   12.308   0.7882   10.890   1.1674   15.256   2.4269   32.984   1.7696   39.000   3.1114 -6.015896 3.579363 
1 1 1   -2   35    8 o  115.909   1.8678  133.197   2.6513  129.927   4.0274  139.496   7.7599  113.925   1.7676  117.893   3.2911 -3.967827 3.735676 
1 1 1   -2   35    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   35   10 o   70.900   1.5577   50.594   1.3378   51.069   2.0367   49.686   3.8984   71.430   1.4257   70.369   2.7699 1.061356 3.115313 
1 1 1   -2   35   11 f   65.107   1.4316   41.548   1.1339   39.583   1.7019   45.472   3.3976   62.887   1.3531   67.328   2.5232 -4.441414 2.863123 
1 1 1   -2   35   12 o   65.762   1.4998   42.628   1.1791   41.202   1.7541   45.555   3.5973   64.157   1.3670   67.368   2.6699 -3.210884 2.999533 
1 1 1   -2   35   13 o   24.833   2.0409   6.0071   0.6413   5.5173   0.9861   6.9181   1.8340   23.458   2.1019   26.207   3.4990 -2.748901 4.081788 
1 1 1   -2   35   14 o   90.097   1.8391   77.778   1.8593   72.035   2.6266   91.696   6.3652   84.803   1.5486   95.392   3.3363 -10.58824 3.678235 
1 1 1   -2   35   15 o   89.131   1.7173   77.641   1.7875   73.814   2.6051   86.007   5.6955   85.843   1.5173   92.419   3.0813 -6.576118 3.434679 
1 1 1   -2   35   16 o   65.351   1.6119   41.377   1.2042   38.901   1.7265   47.088   3.9813   62.321   1.3851   68.382   2.9111 -6.060535 3.223829 
1 1 1   -2   35   17 o   64.612   1.7527   42.756   1.3362   44.301   2.0152   39.715   3.9659   66.490   1.5154   62.735   3.1609 3.754780 3.505385 
1 1 1   -2   35   18 o   51.648   1.5968   27.167   0.9684   27.851   1.4500   25.792   2.9153   52.723   1.3751   50.573   2.8823 2.150013 3.193504 
1 1 1   -2   35   19 o   19.560   3.2775   3.9417   0.7589   3.9629   1.0844   3.8922   2.5283   19.823   2.7353   19.298   5.9571 0.5250816 6.555005 
1 1 1   -2   35   20 o   21.613   3.1424   5.9586   0.7877   7.8182   1.1274   1.6466   2.6143   27.894   2.0209   15.331   5.9510 12.56296 6.284758 
1 1 1   -2   35   21 o   60.200   1.3185   35.888   1.0999   32.023   1.9169   41.091   2.5805   56.477   1.6971   63.924   2.0184 -7.446808 2.637064 
1 1 1   -2   35   22 o   22.569   2.4924   4.9480   0.7493   4.0028   1.1950   6.5372   2.0091   19.871   3.0069   25.267   3.9758 -5.395430 4.984813 
1 1 1   -2   35   23 o   22.298   2.6807   5.0992   0.7980   4.6418   1.3609   5.7477   1.9292   21.350   3.1871   23.246   4.3112 -1.896595 5.361373 
1 1 1   -2   35   24 o   40.795   1.5232   16.782   0.8580   16.635   1.5206   16.973   1.9692   40.638   1.8710   40.952   2.4042 -0.3142433 3.046423 
1 1 1   -2   35   25 o   25.955   2.2541   7.0630   0.7776   7.8367   1.3517   6.0150   1.8309   27.798   2.4313   24.113   3.7965 3.685150 4.508293 
1 1 1   -2   35   26 o   29.213   2.2286   8.8628   0.8986   9.6338   1.6527   7.9442   1.9692   30.728   2.6893   27.699   3.5546 3.029425 4.457287 
1 1 1   -2   35   27 o   13.248   3.0810   1.7879   0.6681   2.0244   1.1581   1.4653   1.5790   13.731   3.9843   12.766   4.7005 0.9652882 6.161902 
1 1 1   -2   35   28 o   24.587   2.4115   6.2818   0.8376   6.0580   1.6189   6.5219   1.7357   24.150   3.3518   25.025   3.4679 -0.8747330 4.822986 
1 1 1   -2   35   29 o   37.412   2.0031   14.278   1.0160   13.449   1.7142   15.483   2.4945   36.272   2.3630   38.552   3.2352 -2.280453 4.006251 
1 1 1   -2   35   30 o   24.244   3.2927   6.5661   1.1052   3.0966   1.9845   10.927   2.4945   16.513   5.3058   31.975   3.9007 -15.46185 6.585383 
1 1 1   -2   35   31 o   25.799   3.0320   7.4518   1.0475   9.1300   2.0398   5.6801   2.1535   29.389   3.4703   22.210   4.9728 7.179768 6.063958 
1 1 1   -2   35   32 o   22.683   3.3324   5.6131   0.9518   4.7647   1.4653   7.1854   2.7156   21.108   3.4711   24.258   5.6897 -3.150726 6.664900 
1 1 1   -2   35   33 o   14.433   3.6373   2.2365   0.9692   2.8877   1.6404   1.2964   2.3685   15.665   4.7909   13.202   5.4741 2.463402 7.274542 
1 1 1   -2   35   34 o   8.6021   2.7764  -0.5814   0.7263  -0.7404   1.2687  -0.3686   1.6988   7.7042   3.5480   9.5000   4.2714 -1.795802 5.552803 
1 1 1   -2   35   35 o   12.102   3.7708   0.4869   1.2263   0.0307   2.1627   1.0844   2.8324   10.952   4.8746   13.251   5.7544 -2.298929 7.541523 
1 1 1   -2   35   36 o   17.786   3.8583   3.7666   1.0029   2.0214   1.5544   6.9396   2.8262   13.186   4.6823   22.385   6.1336 -9.198965 7.716521 
1 1 1   -2   36    1 f   30.063   1.5226   9.0440   0.9155   9.0440   0.9155  ?   ?    30.063   1.5226  ?   ?       ?      ? 
1 1 1   -2   36    2 o   85.997   1.5378   74.007   2.6450   74.007   2.6450  ?   ?    85.997   1.5378  ?   ?       ?      ? 
1 1 1   -2   36    3 o  143.704   1.6525  206.684   4.7493  206.684   4.7493  ?   ?   143.704   1.6525  ?   ?       ?      ? 
1 1 1   -2   36    4 o  111.914   1.8017  122.314   2.4338  115.802   3.6250  135.620   7.4066  107.562   1.6851  116.265   3.1852 -8.703407 3.603462 
1 1 1   -2   36    5 o   46.744   1.6308   22.383   1.0139   24.597   1.7510   19.338   2.4084   49.569   1.7663   43.919   2.7419 5.650753 3.261584 
1 1 1   -2   36    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   36    7 o   90.352   2.8101   81.903   5.0780   81.903   5.0780  ?   ?    90.352   2.8101  ?   ?       ?      ? 
1 1 1   -2   36    8 o   96.110   1.6706   90.358   1.9956   85.079   3.0382  100.464   5.8153   92.181   1.6480  100.039   2.9065 -7.857635 3.341198 
1 1 1   -2   36    9 o   33.578   1.8943   12.111   0.7161   13.563   1.0813   9.2651   2.1197   36.808   1.4689   30.348   3.4923 6.460270 3.788620 
1 1 1   -2   36   10 o   31.923   1.9343   10.720   0.6934   11.566   1.0291   8.9733   2.1258   33.989   1.5139   29.857   3.5600 4.131645 3.868541 
1 1 1   -2   36   11 o   22.381   2.6332   4.8676   0.6727   4.3745   0.9738   5.9689   2.1750   20.883   2.3316   23.879   4.7222 -2.995667 5.266490 
1 1 1   -2   36   12 o   26.080   2.1415   6.8108   0.6618   6.7492   0.9861   6.9366   2.0122   25.948   1.9001   26.211   3.8384 -0.2623177 4.282995 
1 1 1   -2   36   13 o   83.725   1.7457   71.328   1.7577   73.307   2.6788   67.550   5.1118   85.545   1.5657   81.905   3.1206 3.639923 3.491342 
1 1 1   -2   36   14 o   59.714   1.7364   36.595   1.1813   37.942   1.7418   33.755   3.6710   61.550   1.4150   57.878   3.1714 3.672440 3.472699 
1 1 1   -2   36   15 o  118.986   2.0213  139.739   2.7866  134.787   4.0581  150.592   8.8934  115.946   1.7500  122.025   3.6441 -6.079346 4.042509 
1 1 1   -2   36   16 o   20.842   3.2498   4.7761   0.8233   5.4344   1.2319   3.4499   2.4822   23.236   2.6508   18.448   5.9346 4.787466 6.499670 
1 1 1   -2   36   17 o   79.606   1.7121   62.469   1.6046   60.073   2.3593   67.562   5.0166   77.413   1.5238   81.798   3.0664 -4.384529 3.424195 
1 1 1   -2   36   18 o   40.170   2.1335   16.466   0.9543   16.724   1.3793   15.885   3.0966   40.829   1.6892   39.512   3.9185 1.316338 4.267069 
1 1 1   -2   36   19 o   59.398   1.7576   34.348   1.1221   32.735   1.5606   38.474   3.9936   57.152   1.3653   61.645   3.2392 -4.493435 3.515163 
1 1 1   -2   36   20 o   33.383   2.5223   10.820   0.8315   10.257   1.1121   12.488   3.2963   31.961   1.7397   34.806   4.7352 -2.845324 5.044639 
1 1 1   -2   36   21 o   31.346   3.0099   10.544   0.9758   11.022   1.4008   9.4464   3.2164   33.088   2.1168   29.604   5.6352 3.484159 6.019709 
1 1 1   -2   36   22 o   24.928   2.8594   6.7587   0.9108   7.9780   1.6005   5.1487   2.1135   28.043   2.8537   21.814   4.9560 6.229286 5.718852 
1 1 1   -2   36   23 o   37.653   1.6278   14.313   0.8652   13.044   1.6712   15.676   1.7940   35.919   2.3263   39.387   2.2775 -3.467316 3.255523 
1 1 1   -2   36   24 o   23.867   2.4646   6.0604   0.7761   6.9212   1.4162   5.0166   1.7172   26.084   2.7147   21.651   4.1144 4.432955 4.929271 
1 1 1   -2   36   25 o   60.069   1.5522   36.489   1.2417   36.179   2.0675   36.956   3.1089   59.902   1.7257   60.237   2.5805 -0.3354454 3.104372 
1 1 1   -2   36   26 o   15.614   3.4820   2.5567   0.8338   2.8109   1.3087   2.1105   2.2979   16.070   4.0664   15.158   5.6536 0.9122400 6.964089 
1 1 1   -2   36   27 o   16.760   3.2622   3.1063   0.8718   4.4114   1.4868   1.2564   2.1074   20.226   3.8151   13.294   5.2927 6.932360 6.524440 
1 1 1   -2   36   28 o   38.021   1.8449   14.843   0.9859   14.604   2.0920   15.056   1.8647   37.668   2.7769   38.374   2.4296 -0.7060661 3.689744 
1 1 1   -2   36   29 o   20.206   3.2068   4.7236   0.9334   6.4266   1.7142   2.6880   2.0490   24.713   3.4682   15.699   5.3950 9.013555 6.413584 
1 1 1   -2   36   30 o   11.182   3.4626  -0.0285   1.0498   0.2765   2.0951  -0.3348   2.1043   11.556   4.9827   10.809   4.8096 0.7476873 6.925261 
1 1 1   -2   36   31 o   16.022   3.7403   2.9600   0.9852   3.1273   1.9507   2.7894   1.9907   16.387   5.2600   15.657   5.3191 0.7302933 7.480669 
1 1 1   -2   36   32 o   22.605   3.1632   5.8023   0.8528   5.7876   1.2933   5.8307   2.5037   23.522   2.7492   21.688   5.6979 1.834267 6.326486 
1 1 1   -2   36   33 o   10.371   3.1786  -0.5260   0.9301  -2.4330   1.7295   1.6927   2.0122   7.5528   3.6618   13.189   5.1967 -5.635940 6.357179 
1 1 1   -2   36   34 o   8.6644   2.8584  -1.3404   0.8445  -0.0829   1.2657  -3.8615   2.5375   8.5921   3.7874   8.7367   4.2822 -0.1445856 5.716738 
1 1 1   -2   36   35 o   13.543   3.7863   1.8326   1.0894   2.7525   2.2733   0.9861   2.0920   15.066   5.6225   12.020   5.0727 3.045927 7.572609 
1 1 1   -2   37    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   37    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   37    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   37    4 o   60.650   1.1346   36.806   1.3763   36.806   1.3763  ?   ?    60.650   1.1346  ?   ?       ?      ? 
1 1 1   -2   37    5 f   86.769   1.6114   74.798   1.6868   73.396   2.5375   77.577   5.0319   85.628   1.4817   87.911   2.8620 -2.282822 3.222761 
1 1 1   -2   37    6 o  168.888   2.3481  282.513   4.9362  272.271   7.5755  301.667   14.168  164.795   2.2985  172.982   4.0952 -8.186981 4.696169 
1 1 1   -2   37    7 o  113.839   1.7164  133.181   2.5010  143.275   4.0919  117.313   6.4328  119.609   1.7105  108.069   2.9762 11.53999 3.432771 
1 1 1   -2   37    8 o   57.389   1.5142   32.879   1.0679   32.566   1.6343   33.469   3.0812   57.036   1.4327   57.743   2.6680 -0.7076645 3.028366 
1 1 1   -2   37    9 o   91.342   1.6752   83.579   1.9389   83.242   3.0536   84.167   5.3115   91.163   1.6748   91.520   2.9018 -0.3568497 3.350435 
1 1 1   -2   37   10 o   74.775   1.5949   55.011   1.4544   52.669   2.1903   59.640   4.3284   72.520   1.5102   77.029   2.8096 -4.509377 3.189747 
1 1 1   -2   37   11 o   61.279   1.5055   36.031   1.0487   33.426   1.4930   42.179   3.5236   57.782   1.2919   64.776   2.7198 -6.994514 3.011060 
1 1 1   -2   37   12 o   67.769   1.6067   43.151   1.2310   38.624   1.7326   54.258   4.2516   62.104   1.3949   73.434   2.8949 -11.32961 3.213444 
1 1 1   -2   37   13 o   47.770   1.5778   22.610   0.8610   22.106   1.2472   23.734   2.7802   46.984   1.3273   48.557   2.8628 -1.573166 3.155523 
1 1 1   -2   37   14 o   68.875   1.6764   46.140   1.3282   43.564   1.9139   51.981   4.3407   65.941   1.4512   71.808   3.0225 -5.866287 3.352793 
1 1 1   -2   37   15 o   69.171   1.7309   46.843   1.3501   44.827   1.9292   51.545   4.4974   66.886   1.4422   71.456   3.1470 -4.569763 3.461706 
1 1 1   -2   37   16 o   17.587   3.2219   3.3934   0.7194   4.3039   0.9615   0.6881   2.8570   20.686   2.3241   14.488   6.0101 6.198162 6.443784 
1 1 1   -2   37   17 o   56.449   1.8628   32.638   1.1974   33.543   1.7603   30.714   3.7448   57.840   1.5217   55.058   3.4008 2.782349 3.725675 
1 1 1   -2   37   18 o   59.105   2.0475   38.469   1.3695   44.811   2.1166   26.843   3.8799   66.840   1.5833   51.370   3.7764 15.46979 4.094917 
1 1 1   -2   37   19 o   39.379   2.2332   15.557   0.9418   15.332   1.3210   16.116   3.2809   39.079   1.6901   39.678   4.1344 -0.5986557 4.466500 
1 1 1   -2   37   20 o   23.040   3.4774   6.0357   0.8983   6.8106   1.2872   4.2455   2.9737   25.977   2.4775   20.103   6.4985 5.874323 6.954767 
1 1 1   -2   37   21 o   34.703   2.6661   12.127   1.0564   11.757   1.5299   12.955   3.4130   34.136   2.2408   35.269   4.8385 -1.132576 5.332204 
1 1 1   -2   37   22 o   18.418   4.3738   3.1341   1.0337   2.8262   1.3670   4.0888   4.2394   16.225   4.1862   20.612   7.6809 -4.387756 8.747625 
1 1 1   -2   37   23 o   44.584   1.6002   20.159   1.0010   20.797   1.8893   19.440   2.1289   45.377   2.0818   43.791   2.4307 1.585426 3.200356 
1 1 1   -2   37   24 o   39.866   1.8770   16.340   1.0086   17.053   1.7418   15.360   2.3962   41.043   2.1219   38.689   3.0967 2.354675 3.753957 
1 1 1   -2   37   25 o   12.461   3.3577   1.1423   0.8005   1.6251   1.2257   0.2335   2.3071   12.637   4.1739   12.285   5.2609 0.3525801 6.715496 
1 1 1   -2   37   26 o   46.478   1.8079   21.984   1.1487   21.522   1.9876   22.616   2.7218   46.042   2.1584   46.914   2.9008 -0.8717117 3.615767 
1 1 1   -2   37   27 o   13.755   3.5844   1.5470   0.9885   2.6819   1.7695   0.1106   2.2395   15.665   5.0078   11.844   5.1297 3.821362 7.168771 
1 1 1   -2   37   28 f   10.854   3.4051  -0.6420   0.9955  -1.8708   1.6527   1.2196   2.5037   7.9474   3.7887   13.762   5.6590 -5.814142 6.810181 
1 1 1   -2   37   29 o   21.462   3.4124   5.1058   0.9632   4.2854   1.5729   6.4020   2.4852   19.596   4.1412   23.327   5.4247 -3.731230 6.824712 
1 1 1   -2   37   30 o   29.341   2.3627   8.8727   0.9410   7.7660   1.5667   10.537   2.3562   27.310   2.8683   31.371   3.7554 -4.061010 4.725476 
1 1 1   -2   37   31 o   39.019   2.3333   16.131   1.2613   15.514   2.2395   16.927   2.8877   38.430   2.9137   39.609   3.6453 -1.178387 4.666651 
1 1 1   -2   37   32 o   13.493   3.5281   1.8010   0.9453   2.7187   1.7142   0.6728   2.1074   15.172   4.9359   11.814   5.0426 3.358339 7.056272 
1 1 1   -2   37   33 o   11.381   3.5554   0.1416   1.1125   0.3164   1.9907  -0.0799   2.5221   11.084   4.8190   11.677   5.2287 -0.5926399 7.110701 
1 1 1   -2   37   34 o   22.391   2.8869   5.6936   0.8648   4.8353   1.5114   6.8413   2.0214   20.601   3.8118   24.182   4.3367 -3.581444 5.773818 
1 1 1   -2   37   35 o   19.257   4.0488   5.0328   1.1818   4.9643   2.2456   5.1087   2.4945   19.299   5.5312   19.215   5.9142 0.8463287E-01 8.097685 
1 1 1   -2   38    1 o   26.980   1.4176   7.2868   0.7649   7.2868   0.7649  ?   ?    26.980   1.4176  ?   ?       ?      ? 
1 1 1   -2   38    2 o  136.985   1.6584  187.911   4.5435  187.911   4.5435  ?   ?   136.985   1.6584  ?   ?       ?      ? 
1 1 1   -2   38    3 o   32.817   1.3527   10.780   0.8878   10.780   0.8878  ?   ?    32.817   1.3527  ?   ?       ?      ? 
1 1 1   -2   38    4 o   21.932   1.6458   4.8169   0.7219   4.8169   0.7219  ?   ?    21.932   1.6458  ?   ?       ?      ? 
1 1 1   -2   38    5 o   62.561   1.5224   39.451   1.1777   39.964   1.8248   38.517   3.3208   63.181   1.4441   61.941   2.6806 1.239952 3.044861 
1 1 1   -2   38    6 o   98.307   1.7664  100.669   2.1694  110.994   3.5051   83.899   5.6924  105.270   1.6648   91.343   3.1160 13.92751 3.532830 
1 1 1   -2   38    7 o   64.413   1.6799   40.900   1.2487   39.632   1.8155   43.693   3.9997   62.913   1.4429   65.913   3.0341 -2.999409 3.359745 
1 1 1   -2   38    8 o   58.211   1.4471   32.322   1.0159   29.030   1.4930   39.331   3.1795   53.845   1.3864   62.578   2.5405 -8.732937 2.894124 
1 1 1   -2   38    9 o   20.795   2.5808   4.0591   0.6345   3.2686   0.9216   5.8061   2.0367   18.038   2.5547   23.553   4.4851 -5.515341 5.161675 
1 1 1   -2   38   10 o   22.665   2.4283   4.6220   0.6817   2.9368   1.0015   8.2145   2.1350   16.815   3.0938   28.514   3.7438 -11.69980 4.856700 
1 1 1   -2   38   11 f   58.738   1.5808   34.237   1.1370   33.343   1.7265   35.961   3.3300   57.693   1.4963   59.783   2.7851 -2.090912 3.161571 
1 1 1   -2   38   12 o   26.758   2.3668   7.1525   0.7329   7.0164   1.0721   7.4465   2.3163   26.442   2.0274   27.075   4.2776 -0.6331806 4.733688 
1 1 1   -2   38   13 o   46.930   1.8672   22.914   0.9797   24.161   1.4377   20.248   3.0751   49.105   1.4639   44.754   3.4355 4.351765 3.734426 
1 1 1   -2   38   14 o   48.894   1.8642   25.284   0.9914   27.172   1.4438   21.148   3.1642   52.076   1.3863   45.711   3.4610 6.364815 3.728326 
1 1 1   -2   38   15 o   18.851   3.1581   3.9041   0.7717   4.6264   1.1612   2.4730   2.3009   21.422   2.7104   16.279   5.7051 5.142340 6.316190 
1 1 1   -2   38   16 o   39.237   2.0210   15.178   0.9473   14.466   1.4039   16.656   2.9123   37.960   1.8492   40.514   3.5941 -2.553890 4.041943 
1 1 1   -2   38   17 o   21.047   3.2092   4.4499   0.8130   4.0796   1.2012   5.2255   2.5160   20.086   2.9900   22.008   5.6795 -1.921984 6.418420 
1 1 1   -2   38   18 f   36.164   2.5075   12.824   0.9499   12.208   1.3056   14.469   3.4867   34.854   1.8729   37.474   4.6522 -2.619114 5.015094 
1 1 1   -2   38   19 o   70.848   2.0634   50.240   1.6662   49.223   2.4146   52.507   5.3760   70.000   1.7247   71.695   3.7492 -1.695457 4.126873 
1 1 1   -2   38   20 o   15.669   3.4885   2.3378   0.8960   3.3239   1.3087   0.1966   2.8416   17.676   3.8106   13.663   5.8444 4.012829 6.976920 
1 1 1   -2   38   21 o   39.899   2.2679   16.060   1.0392   15.735   1.5145   16.770   3.3116   39.522   1.9160   40.276   4.1112 -0.7534180 4.535750 
1 1 1   -2   38   22 o   53.373   2.0374   28.101   1.2570   26.478   1.8186   31.734   4.0704   51.270   1.7736   55.476   3.6686 -4.206184 4.074800 
1 1 1   -2   38   23 o   14.427   3.9398   1.5678   0.9052   1.7449   1.2012   1.0260   3.6741   12.968   4.1239   15.885   6.7142 -2.916815 7.879578 
1 1 1   -2   38   24 o   45.652   2.4896   20.692   1.1319   19.688   1.5237   23.590   4.4022   44.184   1.7243   47.120   4.6712 -2.936192 4.979292 
1 1 1   -2   38   25 o   19.457   3.5897   4.2355   0.9877   4.2301   1.7633   4.2424   2.2456   19.557   4.5834   19.357   5.5259 0.1999741 7.179341 
1 1 1   -2   38   26 o   11.171   3.1754   0.7653   0.7395   0.5530   1.2564   1.0691   1.7971   10.018   4.0478   12.323   4.8935 -2.305777 6.350718 
1 1 1   -2   38   27 o   20.962   2.9954   4.8896   0.8870   7.7230   1.8862   2.3747   1.6742   27.121   3.4775   14.803   4.8781 12.31757 5.990702 
1 1 1   -2   38   28 o   32.951   2.2183   10.527   0.9414   8.0609   1.4316   15.265   2.7494   27.970   2.5591   37.931   3.6242 -9.961388 4.436656 
1 1 1   -2   38   29 o   17.570   3.8102   3.5327   0.9984   3.4468   1.6189   3.6710   2.6051   17.392   4.5877   17.748   6.0846 -0.3556995 7.620328 
1 1 1   -2   38   30 o   12.601   3.5502   1.2999   0.9070   1.2810   1.4746   1.3302   2.3562   11.841   4.5012   13.361   5.4913 -1.519702 7.100340 
1 1 1   -2   38   31 o   8.6770   2.8904  -1.5534   0.9117  -2.4177   2.1350  -0.9093   1.5913   8.7686   4.2101   8.5854   3.9613 0.1832628 5.780726 
1 1 1   -2   38   32 o   13.247   3.7244   1.5970   0.9972   1.7326   1.5698   1.3609   2.7341   12.817   4.6899   13.677   5.7870 -0.8603125 7.448836 
1 1 1   -2   38   33 o   16.125   3.6613   3.2008   0.9812   2.2149   1.9999   4.1503   1.9261   14.013   5.2648   18.238   5.0895 -4.225043 7.322653 
1 1 1   -2   38   34 o   10.191   3.3330  -0.7593   0.9717  -1.8217   1.5084   1.1643   2.7310   7.2945   3.5111   13.087   5.6662 -5.792201 6.665909 
1 1 1   -2   39    1 o   61.295   1.1477   37.601   1.4070   37.601   1.4070  ?   ?    61.295   1.1477  ?   ?       ?      ? 
1 1 1   -2   39    2 o   15.482   2.3711   2.4054   0.7342   2.4054   0.7342  ?   ?    15.482   2.3711  ?   ?       ?      ? 
1 1 1   -2   39    3 o   90.338   1.3721   81.709   2.4791   81.709   2.4791  ?   ?    90.338   1.3721  ?   ?       ?      ? 
1 1 1   -2   39    4 o   90.740   1.2882   82.428   2.3378   82.428   2.3378  ?   ?    90.740   1.2882  ?   ?       ?      ? 
1 1 1   -2   39    5 o   44.306   1.6285   19.551   0.8625   19.246   1.2902   20.165   2.6020   43.837   1.4716   44.774   2.9057 -0.9368401 3.257074 
1 1 1   -2   39    6 o   76.620   1.7418   55.771   1.5563   50.267   2.2364   68.367   5.1179   70.837   1.5786   82.403   3.1054 -11.56615 3.483631 
1 1 1   -2   39    7 o   67.689   1.5014   46.418   1.2759   47.613   2.0122   44.347   3.4867   68.949   1.4592   66.428   2.6244 2.520729 3.002796 
1 1 1   -2   39    8 o   73.969   1.5439   53.539   1.4111   50.408   2.1381   59.615   4.1503   70.938   1.5070   77.000   2.6950 -6.061905 3.087726 
1 1 1   -2   39    9 o   69.807   1.4363   48.201   1.2151   46.740   1.8278   51.097   3.6250   68.317   1.3378   71.296   2.5422 -2.978027 2.872698 
1 1 1   -2   39   10 o   87.264   1.6324   77.596   1.6705   79.703   2.5006   73.356   5.0319   89.201   1.4017   85.327   2.9486 3.873222 3.264806 
1 1 1   -2   39   11 o   22.887   2.8721   6.0521   0.6329   6.8168   0.8817   4.1073   2.2426   26.075   1.6906   19.699   5.4898 6.375620 5.744256 
1 1 1   -2   39   12 o   29.149   2.1439   8.8313   0.7219   9.3174   1.0813   7.8551   2.1719   30.477   1.7740   27.820   3.9035 2.657646 4.287739 
1 1 1   -2   39   13 o   13.301   3.3782   1.4717   0.7004   1.5176   0.9984   1.3640   2.3470   12.208   3.7384   14.394   5.6280 -2.185203 6.756445 
1 1 1   -2   39   14 o   48.708   1.9227   23.775   1.0420   23.544   1.4930   24.309   3.4499   48.456   1.5405   48.959   3.5232 -0.5022736 3.845311 
1 1 1   -2   39   15 o   58.372   1.8615   33.812   1.1521   33.104   1.6036   35.620   4.0919   57.471   1.3951   59.274   3.4517 -1.802525 3.722993 
1 1 1   -2   39   16 o   22.088   3.2555   5.7091   0.8172   6.7953   1.1889   3.3208   2.6143   25.979   2.2881   18.197   6.0956 7.781734 6.510905 
1 1 1   -2   39   17 o   62.472   1.9614   37.320   1.3447   34.287   1.8739   45.029   4.7616   58.447   1.6031   66.497   3.5803 -8.049423 3.922827 
1 1 1   -2   39   18 o   13.742   3.8305   1.2422   0.8679   1.0568   1.1981   1.7295   3.1488   11.207   4.0975   16.277   6.4731 -5.070104 7.660976 
1 1 1   -2   39   19 f   40.707   2.4352   17.011   1.1053   17.151   1.5974   16.696   3.5881   41.274   1.9352   40.141   4.4694 1.133091 4.870352 
1 1 1   -2   39   20 o   13.594   3.7611   1.0638   0.9623   1.8432   1.3332  -0.9585   3.4591   13.459   4.3514   13.728   6.1358 -0.2686844 7.522159 
1 1 1   -2   39   21 o   31.105   3.8094   13.140   1.1581   16.681   1.6681   5.0995   3.7878   40.645   2.0520   21.566   7.3373 19.07841 7.618814 
1 1 1   -2   39   22 o   32.662   3.5973   12.590   1.1122   13.935   1.5636   9.2774   3.8523   37.109   2.1068   28.215   6.8792 8.893925 7.194604 
1 1 1   -2   39   23 o   54.979   2.2503   31.056   1.4004   30.996   2.0367   31.187   4.4820   55.409   1.8379   54.550   4.1082 0.8588562 4.500601 
1 1 1   -2   39   24 o   44.164   2.6421   18.952   1.2640   16.964   1.7449   24.180   4.5865   40.891   2.1336   47.437   4.8343 -6.545918 5.284181 
1 1 1   -2   39   25 o   14.012   4.1915   0.4850   1.0637  -0.7987   1.4438   4.0765   4.0397   8.4351   3.8451   19.589   7.4492 -11.15384 8.383006 
1 1 1   -2   39   26 o   25.464   2.6077   7.0743   0.8406   7.7322   1.4254   6.1286   2.0490   27.436   2.5977   23.492   4.5224 3.943617 5.215362 
1 1 1   -2   39   27 o   9.6715   2.9091  -0.3792   0.7646   1.1735   1.5636  -1.8647   1.4961   11.926   4.6079   7.4172   3.5523 4.508532 5.818177 
1 1 1   -2   39   28 o   10.862   3.1328   0.3880   0.7977   1.6189   1.7050  -0.6943   1.4991   13.056   4.8699   8.6678   3.9422 4.388433 6.265522 
1 1 1   -2   39   29 o   9.8450   3.0778  -0.1397   0.8230  -0.2335   1.9415  -0.0707   1.4285   10.434   4.6332   9.2557   4.0528 1.178675 6.155618 
1 1 1   -2   39   30 o   36.002   2.4433   13.620   1.1794   12.334   1.9415   15.609   3.0044   34.287   2.8312   37.716   3.9830 -3.428661 4.886695 
1 1 1   -2   39   31 o   32.934   2.6029   11.660   1.1590   10.423   1.9292   13.520   2.9030   31.228   3.0889   34.640   4.1903 -3.412359 5.205734 
1 1 1   -2   39   32 o   30.413   2.5103   10.050   1.0708   8.3313   1.9692   12.098   2.3470   27.569   3.5713   33.256   3.5287 -5.686728 5.020545 
1 1 1   -2   39   33 o   16.963   3.7741   3.6558   1.0293   4.1195   1.7725   3.0136   2.4545   18.329   4.7845   15.597   5.8380 2.732100 7.548134 
1 1 1   -2   40    1 o   16.921   2.0878   2.8723   0.7066   2.8723   0.7066  ?   ?    16.921   2.0878  ?   ?       ?      ? 
1 1 1   -2   40    2 o   35.223   1.2341   12.420   0.8694   12.420   0.8694  ?   ?    35.223   1.2341  ?   ?       ?      ? 
1 1 1   -2   40    3 o   73.916   1.2323   54.697   1.8217   54.697   1.8217  ?   ?    73.916   1.2323  ?   ?       ?      ? 
1 1 1   -2   40    4 o   6.8691   2.9713  -0.0983   0.7496  -0.0983   0.7496  ?   ?    6.8691   2.9713  ?   ?       ?      ? 
1 1 1   -2   40    5 o   17.756   2.1713   3.1642   0.7711   3.1642   0.7711  ?   ?    17.756   2.1713  ?   ?       ?      ? 
1 1 1   -2   40    6 o   65.099   1.5933   43.045   1.3198   44.470   2.1135   40.676   3.5144   66.618   1.5863   63.581   2.7637 3.037045 3.186599 
1 1 1   -2   40    7 o   35.016   1.7725   12.404   0.7803   12.611   1.2288   12.045   2.1381   35.466   1.7324   34.566   3.0928 0.9003754 3.544953 
1 1 1   -2   40    8 o   24.608   2.5195   6.0123   0.6816   5.6771   0.9769   6.7860   2.2548   23.782   2.0539   25.435   4.6015 -1.652601 5.039077 
1 1 1   -2   40    9 o   49.449   1.6428   24.375   0.9578   23.995   1.4193   25.163   2.9460   48.937   1.4501   49.961   2.9483 -1.023705 3.285651 
1 1 1   -2   40   10 o   37.380   1.7812   13.560   0.8067   12.531   1.1981   15.683   2.4699   35.349   1.6947   39.411   3.1335 -4.062080 3.562418 
1 1 1   -2   40   11 o   18.331   3.2352   3.2679   0.7450   2.5037   1.1090   4.8323   2.2702   15.410   3.6499   21.252   5.3427 -5.842573 6.470450 
1 1 1   -2   40   12 o   60.126   1.6185   35.780   1.2039   34.416   1.8371   38.375   3.4929   58.583   1.5679   61.668   2.8320 -3.085037 3.237034 
1 1 1   -2   40   13 f   44.256   1.9394   20.722   0.9718   22.466   1.4531   17.203   2.9338   47.334   1.5349   41.179   3.5622 6.155441 3.878849 
1 1 1   -2   40   14 o   28.645   2.5450   7.6438   0.7779   6.7523   1.0598   10.104   2.9245   25.919   2.0445   31.371   4.6613 -5.452061 5.089944 
1 1 1   -2   40   15 o   19.537   3.2746   4.2268   0.8431   5.0688   1.2841   2.6173   2.4545   22.388   2.8678   16.686   5.8880 5.702391 6.549242 
1 1 1   -2   40   16 f   13.823   3.7369   1.3831   0.7986   1.1643   1.0906   1.9814   2.9829   11.260   3.9294   16.385   6.3574 -5.124407 7.473749 
1 1 1   -2   40   17 o   64.194   1.9140   41.503   1.4030   41.168   2.0429   42.237   4.4790   64.030   1.5953   64.358   3.4797 -0.3288574 3.827952 
1 1 1   -2   40   18 o   59.404   2.0233   35.701   1.4397   35.451   2.1658   36.197   4.2947   59.358   1.8243   59.450   3.6120 -0.9175873E-01 4.046582 
1 1 1   -2   40   19 o   15.157   3.7917   1.9379   0.8630   1.1643   1.2442   3.6895   2.8170   11.533   4.1796   18.782   6.3276 -7.248943 7.583356 
1 1 1   -2   40   20 o   23.197   3.6844   6.7518   0.9480   8.1838   1.2810   2.6757   3.6465   28.439   2.2522   17.955   7.0161 10.48490 7.368753 
1 1 1   -2   40   21 o   63.199   2.2820   39.932   1.4750   38.560   2.0152   43.678   5.5019   61.875   1.6285   64.523   4.2635 -2.648300 4.563938 
1 1 1   -2   40   22 o   21.109   4.0253   4.1613   0.9744   2.7034   1.3240   8.2237   3.6895   15.772   4.1436   26.447   6.9024 -10.67501 8.050601 
1 1 1   -2   40   23 o   30.536   3.4059   10.325   0.9889   10.568   1.3578   9.6737   3.6403   32.282   2.1031   28.789   6.4791 3.493074 6.811856 
1 1 1   -2   40   24 o   41.840   2.8133   18.552   1.2930   18.715   1.8616   18.183   4.2332   42.910   2.1692   40.769   5.1917 2.140488 5.626620 
1 1 1   -2   40   25 o   15.352   3.9946   2.0122   1.1233   2.9061   1.5882  -0.1475   3.8369   16.134   4.6607   14.571   6.4888 1.562802 7.989137 
1 1 1   -2   40   26 o   14.598   3.9448   1.4488   1.1875   2.8109   1.7019  -1.6957   3.9291   15.818   4.8885   13.378   6.1925 2.439073 7.889534 
1 1 1   -2   40   27 o   13.459   4.1005   0.9501   1.0582   0.7311   1.4285   1.5759   4.0827   10.719   4.3224   16.198   6.9695 -5.478742 8.201032 
1 1 1   -2   40   28 o   13.871   3.6309   1.1498   1.0205  -0.9953   1.7111   4.3192   2.5283   8.9296   4.1154   18.813   5.9831 -9.883166 7.261857 
1 1 1   -2   40   29 o   31.014   2.5143   10.360   1.0987   9.2068   2.1596   11.554   2.2364   29.163   3.7026   32.865   3.4024 -3.701860 5.028518 
1 1 1   -2   40   30 o   25.892   2.5443   7.1793   0.9143   5.4528   1.6097   9.4495   2.1166   22.354   3.6005   29.431   3.5959 -7.076380 5.088664 
1 1 1   -2   40   31 o   17.625   4.0260   3.9094   1.1635   4.4145   2.0306   3.2317   2.7249   18.922   5.2053   16.328   6.1433 2.593569 8.052073 
1 1 1   -2   40   32 o   11.631   3.6384   0.3591   1.1313   0.4055   1.8770   0.2888   2.8477   10.840   4.6955   12.421   5.5592 -1.581667 7.276837 
1 1 1   -2   40   33 o   9.4930   3.0396  -0.6465   0.8771   0.8571   1.9876  -1.8340   1.5698   11.538   4.9101   7.4480   3.5843 4.089846 6.079162 
1 1 1   -2   41    1 o   82.979   1.3976   68.969   2.3194   68.969   2.3194  ?   ?    82.979   1.3976  ?   ?       ?      ? 
1 1 1   -2   41    2 o   61.087   1.1843   37.362   1.4469   37.362   1.4469  ?   ?    61.087   1.1843  ?   ?       ?      ? 
1 1 1   -2   41    3 o   18.503   1.9093   3.4345   0.7066   3.4345   0.7066  ?   ?    18.503   1.9093  ?   ?       ?      ? 
1 1 1   -2   41    4 o   17.935   2.0640   3.2287   0.7404   3.2287   0.7404  ?   ?    17.935   2.0640  ?   ?       ?      ? 
1 1 1   -2   41    5 o   9.6796   3.1896   0.9032   0.7158   0.9032   0.7158  ?   ?    9.6796   3.1896  ?   ?       ?      ? 
1 1 1   -2   41    6 o   12.016   3.1881   1.0664   0.6634   1.2349   0.9769   0.7096   2.0675   11.295   3.7262   12.738   5.1741 -1.442429 6.376195 
1 1 1   -2   41    7 f   46.253   1.5638   20.258   0.8572   17.990   1.2411   25.322   2.7709   42.370   1.4646   50.135   2.7635 -7.765442 3.127573 
1 1 1   -2   41    8 o   33.654   1.8759   11.645   0.7513   12.141   1.1428   10.694   2.1934   34.795   1.6422   32.512   3.3732 2.283234 3.751715 
1 1 1   -2   41    9 o   15.166   3.1319   2.3274   0.6756   2.8447   0.9646   1.1182   2.2548   16.528   3.0312   13.804   5.4815 2.723777 6.263760 
1 1 1   -2   41   10 o   73.411   1.5366   52.932   1.3863   50.144   2.0951   58.386   4.0980   70.724   1.4812   76.098   2.6926 -5.373611 3.073110 
1 1 1   -2   41   11 o   12.105   3.2271   1.0294   0.7003   1.4039   1.0260   0.2243   2.2057   11.882   3.8149   12.328   5.2061 -0.4458332 6.454196 
1 1 1   -2   41   12 o   43.815   1.7997   19.844   0.8747   20.641   1.2718   18.088   2.8017   45.379   1.4013   42.252   3.3154 3.126850 3.599427 
1 1 1   -2   41   13 o   43.216   2.0596   20.053   0.9824   22.023   1.4561   15.968   3.0198   46.854   1.5539   39.579   3.8149 7.274647 4.119207 
1 1 1   -2   41   14 o   14.521   3.5532   1.8163   0.7438   1.3363   1.0598   2.9460   2.4945   11.707   3.8812   17.335   5.9530 -5.628706 7.106475 
1 1 1   -2   41   15 o   23.454   3.1725   5.5812   0.7715   5.3268   1.0629   6.2546   2.8140   22.986   2.3121   23.921   5.9087 -0.9351330 6.344968 
1 1 1   -2   41   16 o   41.496   2.1656   17.283   1.0689   16.856   1.5913   18.156   3.2563   40.923   1.9443   42.069   3.8702 -1.146202 4.331123 
1 1 1   -2   41   17 o   33.654   3.0090   12.675   0.9878   13.799   1.4039   10.005   3.3331   37.021   1.8961   30.287   5.7115 6.734167 6.018052 
1 1 1   -2   41   18 o   13.825   3.4892   1.2930   0.8274   2.3224   1.0813  -2.0613   3.5236   14.740   3.6763   12.909   5.9315 1.830813 6.978420 
1 1 1   -2   41   19 o   24.643   3.6141   5.6720   0.8939   4.6234   1.1796   8.9518   3.6895   21.309   2.7679   27.976   6.6772 -6.666740 7.228149 
1 1 1   -2   41   20 o   29.360   3.5466   9.9742   1.0296   10.832   1.4531   7.8889   3.5328   32.691   2.2224   26.029   6.7361 6.661697 7.093235 
1 1 1   -2   41   21 f   26.542   3.5918   8.7133   1.0008   10.267   1.4408   5.1794   3.2778   31.809   2.2647   21.275   6.8173 10.53425 7.183635 
1 1 1   -2   41   22 o   10.742   3.5326  -0.9023   1.0031  -0.7311   1.4223  -1.3117   3.4038   8.4665   3.8478   13.017   5.9256 -4.550363 7.065292 
1 1 1   -2   41   23 o   28.731   4.1539   11.193   1.1283   13.053   1.4899   5.3914   4.6479   35.861   2.0774   21.602   8.0439 14.25862 8.307860 
1 1 1   -2   41   24 o   53.071   2.1777   29.096   1.3303   28.901   1.9538   29.513   4.1687   53.410   1.8290   52.731   3.9528 0.6788788 4.355441 
1 1 1   -2   41   25 o   19.827   3.8767   4.5477   1.0555   5.3821   1.4316   2.2057   4.0182   22.712   3.1516   16.941   7.0839 5.770182 7.753306 
1 1 1   -2   41   26 o   21.092   4.6852   4.9394   1.2767   3.7663   1.7756   7.9411   4.5435   18.089   4.8197   24.094   8.0359 -6.005848 9.370481 
1 1 1   -2   41   27 o   8.8739   3.2175  -3.5821   1.0281  -3.2379   1.3670  -4.6264   4.1472   5.9148   2.9425   11.833   5.7229 -5.918243 6.435080 
1 1 1   -2   41   28 o   21.855   3.5004   6.3644   1.2219   9.4402   1.6804  -1.8340   4.4790   30.034   2.7975   13.676   6.4176 16.35792 7.000801 
1 1 1   -2   41   29 o   11.517   3.8537  -0.8172   1.2019  -0.0276   1.5790  -3.3331   5.0319   9.6540   4.2438   13.380   6.4338 -3.726308 7.707366 
1 1 1   -2   41   30 o   31.294   2.7663   10.954   1.1671   11.935   2.0736   9.6922   2.6696   33.470   3.0977   29.117   4.5842 4.352486 5.532665 
1 1 1   -2   41   31 o   8.4666   2.7819  -1.2027   0.8092  -0.0645   1.7418  -2.1903   1.5114   9.9043   4.3943   7.0288   3.4125 2.875539 5.563756 
1 1 1   -2   41   32 f   17.537   4.1344   3.8398   1.1794   2.0490   1.9415   6.6109   3.0044   13.527   5.1583   21.546   6.4626 -8.018984 8.268843 
1 1 1   -2   42    1 o   15.798   2.4015   2.5098   0.7588   2.5098   0.7588  ?   ?    15.798   2.4015  ?   ?       ?      ? 
1 1 1   -2   42    2 f   8.6600   2.9960   0.6820   0.6328   0.6820   0.6328  ?   ?    8.6600   2.9960  ?   ?       ?      ? 
1 1 1   -2   42    3 o   57.300   1.2626   32.886   1.4469   32.886   1.4469  ?   ?    57.300   1.2626  ?   ?       ?      ? 
1 1 1   -2   42    4 o   42.018   1.2283   17.682   1.0322   17.682   1.0322  ?   ?    42.018   1.2283  ?   ?       ?      ? 
1 1 1   -2   42    5 o   33.762   1.3694   11.422   0.9247   11.422   0.9247  ?   ?    33.762   1.3694  ?   ?       ?      ? 
1 1 1   -2   42    6 o   34.169   1.8912   11.336   0.7912   10.405   1.1827   13.219   2.3900   32.197   1.8367   36.141   3.3065 -3.944042 3.782403 
1 1 1   -2   42    7 o   41.817   1.8144   18.245   0.8983   19.566   1.3763   15.762   2.5866   44.172   1.5578   39.463   3.2773 4.709747 3.628720 
1 1 1   -2   42    8 o   37.679   1.6961   14.237   0.7968   14.104   1.2349   14.478   2.2456   37.497   1.6467   37.861   2.9657 -0.3640251 3.392171 
1 1 1   -2   42    9 o   75.679   1.6848   57.146   1.4570   56.297   2.1166   59.019   4.6756   74.946   1.4121   76.413   3.0594 -1.467216 3.369584 
1 1 1   -2   42   10 o   28.288   1.9617   7.6052   0.6946   6.4819   1.0414   9.8550   2.0859   25.395   2.0505   31.181   3.3449 -5.785955 3.923319 
1 1 1   -2   42   11 o   43.487   1.8464   19.100   0.9688   19.139   1.4684   19.025   2.8477   43.666   1.6814   43.307   3.2878 0.3581924 3.692826 
1 1 1   -2   42   12 o   30.333   2.5086   9.4427   0.8516   9.5723   1.2349   9.1546   2.7433   30.852   2.0014   29.813   4.6008 1.038473 5.017236 
1 1 1   -2   42   13 f   55.916   1.9367   32.458   1.2367   33.970   1.8340   29.328   3.7970   58.176   1.5762   53.656   3.5383 4.519772 3.873466 
1 1 1   -2   42   14 o   29.061   3.1604   9.6069   0.8660   10.515   1.2073   7.3021   3.0628   32.335   1.8668   25.786   6.0388 6.549246 6.320726 
1 1 1   -2   42   15 o   20.659   3.7650   4.2807   0.9042   4.0028   1.2442   5.0196   3.3085   19.829   3.1372   21.489   6.8455 -1.659710 7.530087 
1 1 1   -2   42   16 o   14.264   3.9327   1.1366   0.8043   0.3041   1.0506   3.8554   3.4314   8.9502   3.6707   19.577   6.9563 -10.62661 7.865414 
1 1 1   -2   42   17 o   18.992   3.7111   3.5268   0.8382   2.8877   1.1612   5.1855   3.0136   16.442   3.6284   21.541   6.4749 -5.098267 7.422228 
1 1 1   -2   42   18 o   17.178   3.3794   3.0746   0.8838   4.2639   1.2319   0.0553   3.1273   20.423   3.0159   13.934   6.0487 6.488897 6.758845 
1 1 1   -2   42   19 o   20.210   3.5543   4.7233   0.9531   5.7600   1.3732   2.3716   3.1150   23.724   2.8940   16.697   6.4929 7.027872 7.108639 
1 1 1   -2   42   20 o   21.068   4.1441   4.6760   1.0445   4.3622   1.4285   5.5296   3.8861   20.211   3.6692   21.926   7.4319 -1.715069 8.288282 
1 1 1   -2   42   21 o   30.645   3.8782   10.217   1.1459   9.9656   1.5514   10.927   4.3837   31.260   2.4813   30.030   7.3487 1.229959 7.756327 
1 1 1   -2   42   22 o   27.646   4.1097   8.3884   1.1290   8.0701   1.5145   9.3204   4.4360   28.053   2.6994   27.240   7.7635 0.8125553 8.219354 
1 1 1   -2   42   23 o   17.139   4.2224   2.8175   1.0647   1.6435   1.5299   5.5050   3.5021   12.971   4.6412   21.306   7.0551 -8.335628 8.444860 
1 1 1   -2   42   24 o   12.643   4.0023  -0.1175   1.1187  -1.0721   1.5759   2.2180   3.8554   8.4951   3.9282   16.790   6.9745 -8.295166 8.004636 
1 1 1   -2   42   25 o   22.120   4.2722   5.4353   0.9670   5.2224   1.2165   6.2607   4.7155   22.459   2.7083   21.780   8.1038 0.6786060 8.544418 
1 1 1   -2   42   26 o   13.277   3.8335   0.6675   1.0942   2.0060   1.4561  -3.3792   4.4022   13.615   4.5493   12.938   6.1714 0.6777763 7.666966 
1 1 1   -2   42   27 o   12.970   3.8608   0.2106   1.2455   1.9692   1.7326  -4.2854   4.4298   13.648   4.9336   12.293   5.9400 1.354785 7.721694 
1 1 1   -2   42   28 f   20.266   4.2461   5.0536   1.3716   6.2208   1.8340   1.5913   5.4405   23.827   3.8485   16.705   7.5701 7.122437 8.492139 
1 1 1   -2   42   29 o   21.252   4.1201   5.8612   1.2013   6.5987   1.6036   3.6587   4.7892   24.805   3.2324   17.700   7.5798 7.105509 8.240232 
1 1 1   -2   42   30 o   22.866   4.5132   7.1378   1.4297   7.2899   1.9937   6.7523   5.0534   25.523   3.9058   20.209   8.1377 5.313425 9.026476 
1 1 1   -2   42   31 o   16.112   4.4579   2.8931   1.0727   2.3316   1.3670   4.9398   4.9828   14.028   4.3905   18.196   7.7598 -4.168132 8.915803 
1 1 1   -2   43    1 o   13.096   2.8137   1.7971   0.7158   1.7971   0.7158  ?   ?    13.096   2.8137  ?   ?       ?      ? 
1 1 1   -2   43    2 o   79.910   1.3090   63.980   2.0920   63.980   2.0920  ?   ?    79.910   1.3090  ?   ?       ?      ? 
1 1 1   -2   43    3 o   5.9160   2.6949  -0.4577   0.7066  -0.4577   0.7066  ?   ?    5.9160   2.6949  ?   ?       ?      ? 
1 1 1   -2   43    4 o   26.032   1.5577   6.7953   0.8110   6.7953   0.8110  ?   ?    26.032   1.5577  ?   ?       ?      ? 
1 1 1   -2   43    5 o   28.035   1.5012   7.8797   0.8417   7.8797   0.8417  ?   ?    28.035   1.5012  ?   ?       ?      ? 
1 1 1   -2   43    6 o   16.276   2.3782   2.6665   0.7741   2.6665   0.7741  ?   ?    16.276   2.3782  ?   ?       ?      ? 
1 1 1   -2   43    7 o   18.909   3.1453   3.5197   0.7081   3.0167   1.0230   4.6510   2.3009   17.006   3.1245   20.812   5.4598 -3.806301 6.290623 
1 1 1   -2   43    8 o   11.570   3.3000   0.2475   0.7628  -0.7281   1.1520   2.1596   2.2579   7.5521   3.4404   15.589   5.6324 -8.036467 6.600053 
1 1 1   -2   43    9 o   40.082   1.9335   16.701   0.9270   17.729   1.4254   14.789   2.6511   42.023   1.6960   38.142   3.4753 3.880444 3.867082 
1 1 1   -2   43   10 f   27.919   2.6108   8.3736   0.7868   8.9334   1.1643   7.2069   2.4269   29.808   1.9530   26.029   4.8427 3.778131 5.221645 
1 1 1   -2   43   11 o   18.222   3.0816   3.6310   0.7626   4.3622   1.2012   2.3593   2.0890   20.756   2.8935   15.687   5.4418 5.069267 6.163249 
1 1 1   -2   43   12 o   46.095   1.9602   22.492   1.0191   24.238   1.5176   18.924   3.1027   49.138   1.5442   43.052   3.6034 6.085529 3.920377 
1 1 1   -2   43   13 o   27.978   2.5604   8.4352   0.7492   8.9426   1.0875   7.3114   2.4084   29.816   1.8237   26.140   4.7850 3.675375 5.120707 
1 1 1   -2   43   14 o   11.460   3.3360   0.4500   0.7799   1.0537   1.0936  -1.0506   2.7187   10.929   3.9228   11.992   5.3970 -1.062738 6.672035 
1 1 1   -2   43   15 o   16.567   3.2827   2.8474   0.7469   3.3024   1.0568   1.7510   2.5467   18.008   2.9342   15.127   5.8732 2.880844 6.565343 
1 1 1   -2   43   16 o   14.317   3.8649   1.3719   0.8331   0.5622   1.1305   3.6403   3.1672   9.7665   3.8803   18.868   6.6853 -9.101701 7.729834 
1 1 1   -2   43   17 o   27.853   3.7267   9.5091   0.9629   10.675   1.3056   6.2331   3.6680   32.503   2.0084   23.203   7.1778 9.300356 7.453484 
1 1 1   -2   43   18 o   29.760   3.8586   10.568   1.0848   11.551   1.4868   7.9165   4.0120   33.757   2.2023   25.762   7.3964 7.994503 7.717268 
1 1 1   -2   43   19 o   11.101   3.7032  -0.4109   0.7933  -0.3533   0.9861  -0.6482   4.0581   7.3646   3.2843   14.837   6.6384 -7.472534 7.406400 
1 1 1   -2   43   20 o   17.456   3.8765   2.9972   0.8653   2.3470   1.1981   4.6879   3.1150   14.691   3.9793   20.221   6.6538 -5.529635 7.752969 
1 1 1   -2   43   21 o   38.442   3.3959   16.791   1.1439   17.575   1.5421   14.540   4.4298   41.671   1.8504   35.213   6.5349 6.457607 6.791872 
1 1 1   -2   43   22 f   16.536   4.1263   2.5683   1.0191   3.0259   1.3179   1.0076   4.4943   16.559   4.0151   16.513   7.2100 0.4590607E-01 8.252612 
1 1 1   -2   43   23 o   12.409   3.7503   0.2496   1.1127   1.3056   1.6067  -2.1289   3.6188   12.295   4.6913   12.523   5.8525 -0.2273750 7.500685 
1 1 1   -2   43   24 o   14.545   3.8308   1.3790   1.1574   3.0106   1.6159  -2.7402   4.0796   16.256   4.7027   12.833   6.0484 3.423100 7.661526 
1 1 1   -2   43   25 f   23.770   4.6944   6.3847   1.2856   5.3791   1.7265   9.3174   5.0350   22.024   4.0728   25.516   8.4594 -3.492344 9.388830 
1 1 1   -2   43   26 o   23.242   4.2617   5.7375   1.0191   4.6664   1.3210   9.3542   4.4605   21.003   3.1447   25.480   7.9221 -4.476919 8.523377 
1 1 1   -2   43   27 o   24.583   4.5535   7.3445   1.3421   6.5864   1.8586   9.3143   4.8292   24.574   3.7815   24.591   8.2847 -0.1686096E-01 9.106957 
1 1 1   -2   43   28 o   11.427   3.8674  -0.7545   1.1617  -0.2673   1.5053  -2.4023   5.0903   9.0725   4.0515   13.782   6.5889 -4.709454 7.734890 
1 1 1   -2   43   29 o   19.152   4.7028   4.3885   1.2098   2.9553   1.6343   8.4726   4.6571   15.633   4.7821   22.671   8.0992 -7.038374 9.405663 
1 1 1   -2   43   30 o   11.045   3.8897  -1.4853   1.1877  -1.7603   1.5268  -0.5222   5.3483   7.4301   3.5657   14.660   6.9140 -7.229791 7.779325 
1 1 1   -2   44    1 o   6.1441   2.7880  -0.4270   0.7404  -0.4270   0.7404  ?   ?    6.1441   2.7880  ?   ?       ?      ? 
1 1 1   -2   44    2 o   13.953   3.2128   2.0490   0.8786   2.0490   0.8786  ?   ?    13.953   3.2128  ?   ?       ?      ? 
1 1 1   -2   44    3 o   27.884   1.5754   7.7998   0.8786   7.7998   0.8786  ?   ?    27.884   1.5754  ?   ?       ?      ? 
1 1 1   -2   44    4 o   8.3625   3.1318   0.5315   0.7066   0.5315   0.7066  ?   ?    8.3625   3.1318  ?   ?       ?      ? 
1 1 1   -2   44    5 o   22.962   1.9399   5.2992   0.8909   5.2992   0.8909  ?   ?    22.962   1.9399  ?   ?       ?      ? 
1 1 1   -2   44    6 o   5.9481   2.8108  -1.0476   0.8909  -1.0476   0.8909  ?   ?    5.9481   2.8108  ?   ?       ?      ? 
1 1 1   -2   44    7 o   38.345   1.9825   14.271   0.9016   13.145   1.3179   16.709   2.8539   36.171   1.8218   40.519   3.5217 -4.348362 3.964976 
1 1 1   -2   44    8 o   16.017   3.0961   2.0695   0.7277   0.3041   1.0875   5.6402   2.1995   9.1113   3.7353   22.923   4.9388 -13.81168 6.192255 
1 1 1   -2   44    9 o   12.582   3.4235   1.1189   0.6945   0.9585   0.9677   1.5268   2.4607   10.397   3.6941   14.768   5.7650 -4.370829 6.847038 
1 1 1   -2   44   10 o   20.220   2.9389   4.0897   0.7679   2.9737   1.2196   5.9873   2.0736   16.732   3.7395   23.709   4.5349 -6.977016 5.877865 
1 1 1   -2   44   11 o   53.768   1.6854   29.858   1.0843   31.264   1.6589   27.206   3.1304   55.803   1.4864   51.734   3.0254 4.069035 3.370851 
1 1 1   -2   44   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   44   13 o   8.1108   2.8781  -2.8539   0.8370  -2.6757   1.1766  -3.2932   2.9000   5.6531   2.7978   10.568   5.0305 -4.915363 5.756183 
1 1 1   -2   44   14 o   40.483   2.2016   17.781   0.9077   19.157   1.2841   14.463   3.0966   43.661   1.4705   37.304   4.1505 6.357128 4.403272 
1 1 1   -2   44   15 o   35.182   2.5885   11.443   1.0536   9.1883   1.4776   17.043   3.6710   30.091   2.4553   40.272   4.5578 -10.18119 5.177036 
1 1 1   -2   44   16 o   23.172   3.6416   5.3125   0.9861   4.0489   1.4070   8.2729   3.2963   19.453   3.7502   26.891   6.2434 -7.438400 7.283137 
1 1 1   -2   44   17 o   8.8667   3.1529  -1.7365   0.7332  -1.2902   0.9185  -3.5021   3.6342   5.7534   2.7622   11.980   5.6687 -6.226612 6.305820 
1 1 1   -2   44   18 o   20.114   3.4714   4.8402   0.9998   6.6294   1.4162   0.5437   3.4007   25.446   2.7827   14.783   6.3607 10.66300 6.942803 
1 1 1   -2   44   19 o   23.883   3.6198   5.9258   0.9431   5.3637   1.3087   7.3759   3.3761   22.849   2.8637   24.917   6.6491 -2.067547 7.239533 
1 1 1   -2   44   20 o   10.727   3.6050  -1.3765   1.0692  -0.4854   1.4316  -4.0059   4.2240   8.7986   3.9396   12.654   6.0384 -3.855769 7.209910 
1 1 1   -2   44   21 o   17.314   4.1820   3.1350   1.0802   3.1181   1.5206   3.1764   3.7294   16.694   4.4658   17.934   7.0721 -1.239948 8.364099 
1 1 1   -2   44   22 o   20.219   4.4899   4.3870   1.1584   3.4714   1.5944   6.8198   4.2363   17.532   4.5194   22.906   7.7595 -5.373314 8.979719 
1 1 1   -2   44   23 o   16.901   4.2912   2.8698   1.0163   2.4330   1.3548   4.1810   4.0673   14.753   4.3184   19.049   7.4169 -4.296224 8.582483 
1 1 1   -2   44   24 o   11.674   4.1443  -1.3021   0.9306  -1.8155   1.1182   1.2442   5.5450   6.0307   2.9302   17.316   7.7534 -11.28569 8.288633 
1 1 1   -2   44   25 o   14.139   4.3274   1.1066   1.2875   1.4838   1.7203  -0.0154   5.1179   12.633   4.8444   15.646   7.1720 -3.013306 8.654836 
1 1 1   -2   44   26 o   12.628   3.7076  -0.3483   1.2460   2.1842   1.7172  -7.0441   4.5404   14.030   4.9275   11.225   5.5412 2.804451 7.415228 
1 1 1   -2   44   27 o   16.064   4.4220   2.7400   1.0873   2.1596   1.4285   4.5896   4.5527   13.712   4.5059   18.417   7.6102 -4.705317 8.844064 
1 1 1   -2   44   28 o   13.999   4.2354   1.3916   1.1612   1.7725   1.4776  -0.0061   5.4221   12.751   4.5614   15.247   7.1377 -2.495937 8.470700 
1 1 1   -2   44   29 o   14.931   4.3575   1.8840   1.4252   2.8017   1.9200  -0.7588   5.5296   15.141   5.2205   14.721   6.9783 0.4203310 8.714929 
1 1 1   -2   44   30 o   8.8890   3.2359  -2.5497   0.9474  -1.6404   1.1674  -6.4666   5.0289   6.2547   3.0270   11.523   5.7202 -5.268572 6.471735 
1 1 1   -2   45    1 o   19.100   2.3482   3.6772   0.8970   3.6772   0.8970  ?   ?    19.100   2.3482  ?   ?       ?      ? 
1 1 1   -2   45    2 o   8.2094   3.2487   0.3809   0.7895   0.3809   0.7895  ?   ?    8.2094   3.2487  ?   ?       ?      ? 
1 1 1   -2   45    3 o   20.088   1.9651   4.0581   0.7895   4.0581   0.7895  ?   ?    20.088   1.9651  ?   ?       ?      ? 
1 1 1   -2   45    4 o   16.225   2.9798   2.7494   0.9308   2.7494   0.9308  ?   ?    16.225   2.9798  ?   ?       ?      ? 
1 1 1   -2   45    5 o   29.480   1.4432   8.7183   0.8509   8.7183   0.8509  ?   ?    29.480   1.4432  ?   ?       ?      ? 
1 1 1   -2   45    6 o   10.660   3.4026   1.1366   0.8172   1.1366   0.8172  ?   ?    10.660   3.4026  ?   ?       ?      ? 
1 1 1   -2   45    7 o   10.100   3.4079   0.9738   0.8172   0.9738   0.8172  ?   ?    10.100   3.4079  ?   ?       ?      ? 
1 1 1   -2   45    8 o   39.833   1.8274   15.627   0.8942   14.672   1.3486   17.507   2.6542   38.199   1.7652   41.468   3.2003 -3.269115 3.654878 
1 1 1   -2   45    9 o   21.813   3.1816   5.1751   0.8122   5.4958   1.2073   4.5158   2.4822   23.298   2.5910   20.328   5.8117 2.969837 6.363120 
1 1 1   -2   45   10 o   33.943   2.2405   12.118   0.8765   12.829   1.3148   10.697   2.6296   35.699   1.8415   32.186   4.0850 3.512959 4.480904 
1 1 1   -2   45   11 o   9.7721   3.1969  -0.7521   0.6054  -1.2872   0.7803   1.0998   2.7003   5.0962   2.4678   14.448   5.8983 -9.351966 6.393749 
1 1 1   -2   45   12 o   16.115   3.2403   2.7756   0.7653   3.3546   1.1643   1.6650   2.2333   17.809   3.3908   14.420   5.5227 3.388587 6.480573 
1 1 1   -2   45   13 o   35.846   2.5219   13.191   1.0058   13.114   1.4469   13.366   3.2993   36.039   2.0074   35.653   4.6270 0.3867188 5.043727 
1 1 1   -2   45   14 o   22.771   3.5371   5.9888   0.8621   6.5587   1.1889   4.4851   3.1365   25.424   2.3381   20.118   6.6767 5.305471 7.074284 
1 1 1   -2   45   15 o   20.713   3.8037   4.4889   0.8354   4.4298   1.0875   4.6848   3.6035   20.849   2.6081   20.577   7.1464 0.2713528 7.607424 
1 1 1   -2   45   16 o   39.564   2.4837   15.008   1.0735   13.286   1.4838   19.513   3.8830   36.228   2.0478   42.900   4.5257 -6.672314 4.967414 
1 1 1   -2   45   17 o   15.637   4.0333   1.9002   0.9454   0.6943   1.3179   4.9613   3.3454   10.517   4.1861   20.757   6.8955 -10.23948 8.066685 
1 1 1   -2   45   18 f   41.984   2.7359   18.556   1.1593   18.613   1.5974   18.404   4.2271   42.889   1.8623   41.079   5.1450 1.810101 5.471704 
1 1 1   -2   45   19 o   17.399   3.7916   3.1498   1.0512   4.2854   1.4500   0.1567   3.8216   19.894   3.7807   14.903   6.5735 4.991717 7.583176 
1 1 1   -2   45   20 o   19.928   4.0796   4.4318   1.0978   4.7770   1.5053   3.5021   4.0550   21.310   3.5319   18.546   7.3551 2.763994 8.159125 
1 1 1   -2   45   21 o   22.201   3.5116   6.4275   1.2074   9.6461   1.6435  -2.4822   4.5496   30.566   2.6885   13.836   6.4883 16.72979 7.023202 
1 1 1   -2   45   22 o   33.853   3.5006   12.478   1.2229   11.889   1.7172   13.935   4.2486   33.964   2.5281   33.741   6.5288 0.2224731 7.001183 
1 1 1   -2   45   23 o   14.989   4.3732   1.7805   1.2233   1.5360   1.7019   2.4054   4.3499   12.829   4.8478   17.150   7.2800 -4.320565 8.746390 
1 1 1   -2   45   24 o   14.813   3.9436   1.1738   1.2044   3.1150   1.5360  -5.8767   5.5787   16.398   4.5344   13.228   6.4534 3.169687 7.887113 
1 1 1   -2   45   25 o   14.196   4.3216   1.4497   1.0476   1.1305   1.3332   2.6204   4.8906   11.205   4.2740   17.187   7.5125 -5.982185 8.643225 
1 1 1   -2   45   26 o   23.106   4.6494   7.0120   1.4209   6.7400   1.9507   7.7414   5.2316   24.607   3.9637   21.604   8.4118 3.002781 9.298858 
1 1 1   -2   45   27 o   22.119   4.9261   6.2969   1.3978   5.2009   1.8801   9.4740   5.4497   20.928   4.6158   23.309   8.7041 -2.381559 9.852253 
1 1 1   -2   45   28 o   17.872   4.6679   3.8433   1.1809   2.9983   1.5360   6.6539   5.1087   15.763   4.5931   19.981   8.1278 -4.218135 9.335793 
1 1 1   -2   45   29 o   11.186   3.9504  -1.5133   1.2643  -2.0152   1.6374   0.1874   5.5480   7.5062   3.6241   14.867   7.0205 -7.360485 7.900721 
1 1 1   -2   46    1 o   33.908   1.5538   11.545   1.0537   11.545   1.0537  ?   ?    33.908   1.5538  ?   ?       ?      ? 
1 1 1   -2   46    2 o   18.637   2.4065   3.5082   0.8970   3.5082   0.8970  ?   ?    18.637   2.4065  ?   ?       ?      ? 
1 1 1   -2   46    3 o   7.1172   3.0573  -0.0430   0.7834  -0.0430   0.7834  ?   ?    7.1172   3.0573  ?   ?       ?      ? 
1 1 1   -2   46    4 o   30.363   1.6694   9.2651   1.0138   9.2651   1.0138  ?   ?    30.363   1.6694  ?   ?       ?      ? 
1 1 1   -2   46    5 o   43.811   1.4059   19.264   1.2319   19.264   1.2319  ?   ?    43.811   1.4059  ?   ?       ?      ? 
1 1 1   -2   46    6 o   29.233   1.8600   8.6016   1.0875   8.6016   1.0875  ?   ?    29.233   1.8600  ?   ?       ?      ? 
1 1 1   -2   46    7 o   31.917   1.5159   10.233   0.9677   10.233   0.9677  ?   ?    31.917   1.5159  ?   ?       ?      ? 
1 1 1   -2   46    8 o   18.991   3.0415   4.2372   0.7691   5.5572   1.1704   1.7080   2.2426   23.423   2.4985   14.560   5.5462 8.863122 6.083004 
1 1 1   -2   46    9 o   10.662   3.3413  -0.5041   0.8172  -1.2657   1.1889   1.1704   2.6143   6.9711   3.2796   14.353   5.8226 -7.381803 6.682686 
1 1 1   -2   46   10 o   18.747   3.6776   3.2725   0.8042   2.3255   1.0998   5.8491   2.9921   14.732   3.7277   22.762   6.3406 -8.030132 7.355205 
1 1 1   -2   46   11 o   13.098   3.2517   1.1208   0.8102   2.3531   1.1305  -1.9968   2.8600   14.802   3.7998   11.395   5.2778 3.406681 6.503381 
1 1 1   -2   46   12 o   19.716   3.4326   4.4070   0.7910   4.9613   1.0813   2.8969   2.9460   22.097   2.4468   17.336   6.4143 4.760992 6.865137 
1 1 1   -2   46   13 o   22.302   3.4125   6.2279   0.8570   7.5817   1.1981   2.8262   3.0106   27.351   2.1902   17.253   6.4641 10.09779 6.825029 
1 1 1   -2   46   14 o   10.368   3.4057  -0.9038   0.8617  -1.3609   1.2042   0.2458   3.0290   6.9019   3.2645   13.834   5.9782 -6.931725 6.811474 
1 1 1   -2   46   15 o   13.557   3.7084   1.1015   0.9499  -0.0922   1.4746   3.2625   2.6696   9.5607   4.1519   17.553   6.1458 -7.992573 7.416763 
1 1 1   -2   46   16 o   11.266   3.1745   0.2517   0.7958   1.5053   1.1121  -2.9030   2.7986   12.116   3.9756   10.416   4.9502 1.700578 6.349048 
1 1 1   -2   46   17 o   12.326   3.8516  -0.4827   0.9891  -1.7572   1.3701   2.8262   3.5574   7.1116   3.4043   17.540   6.9102 -10.42869 7.703248 
1 1 1   -2   46   18 o   13.260   3.8487   1.1259   0.9480   0.8202   1.3486   1.8493   3.1918   10.794   4.2540   15.725   6.4150 -4.930990 7.697346 
1 1 1   -2   46   19 o   20.538   3.7752   5.0019   1.1072   6.1041   1.6374   2.7003   3.4191   24.120   3.3942   16.955   6.7445 7.165016 7.550394 
1 1 1   -2   46   20 o   14.173   3.9265   1.5714   1.0255   2.0613   1.4162   0.2857   3.7171   13.785   4.4864   14.562   6.4454 -0.7773895 7.853089 
1 1 1   -2   46   21 o   24.294   4.1688   7.7265   1.1104   8.8074   1.4285   3.9537   4.9859   29.267   2.4405   19.322   7.9725 9.944616 8.337633 
1 1 1   -2   46   22 o   17.138   4.0957   2.9934   1.0526   3.6710   1.3363   0.4792   4.9582   18.199   3.7958   16.076   7.2590 2.122498 8.191498 
1 1 1   -2   46   23 o   11.833   3.6157  -0.5176   1.0095   1.4162   1.2442  -8.8351   5.3514   11.794   4.1889   11.873   5.8946 -0.7838726E-01 7.231437 
1 1 1   -2   46   24 o   18.565   4.2196   4.1165   1.1773   4.5189   1.5974   2.9891   4.4759   19.911   4.1480   17.220   7.3494 2.691063 8.439219 
1 1 1   -2   46   25 o   9.5172   3.3740  -2.4433   1.0708  -1.6865   1.3978  -4.9213   4.5773   7.1130   3.4131   11.921   5.8211 -4.808334 6.747941 
1 1 1   -2   46   26 o   20.958   3.9179   5.8218   1.1654   6.9857   1.5544   2.3347   4.6571   25.586   3.0377   16.331   7.2231 9.254650 7.835889 
1 1 1   -2   46   27 o   18.458   4.2008   4.2860   1.3673   5.4958   1.8616   0.9400   5.1487   21.522   4.4736   15.394   7.1116 6.127991 8.401620 
1 1 1   -2   46   28 o   25.904   4.5496   9.0981   1.3883   8.5494   1.9200   10.531   5.0135   27.826   3.4500   23.982   8.4198 3.843653 9.099177 
1 1 1   -2   47    1 o   15.086   3.2023   2.4084   0.9370   2.4084   0.9370  ?   ?    15.086   3.2023  ?   ?       ?      ? 
1 1 1   -2   47    2 o   26.148   1.7212   6.8782   0.9001   6.8782   0.9001  ?   ?    26.148   1.7212  ?   ?       ?      ? 
1 1 1   -2   47    3 o   6.8340   3.0771  -0.4209   0.8847  -0.4209   0.8847  ?   ?    6.8340   3.0771  ?   ?       ?      ? 
1 1 1   -2   47    4 o   39.294   1.4307   15.507   1.1244   15.507   1.1244  ?   ?    39.294   1.4307  ?   ?       ?      ? 
1 1 1   -2   47    5 o   7.4688   3.2522  -0.1352   0.9093  -0.1352   0.9093  ?   ?    7.4688   3.2522  ?   ?       ?      ? 
1 1 1   -2   47    6 o   36.949   1.4716   13.720   1.0875   13.720   1.0875  ?   ?    36.949   1.4716  ?   ?       ?      ? 
1 1 1   -2   47    7 o   11.349   3.6522   1.3025   0.9400   1.3025   0.9400  ?   ?    11.349   3.6522  ?   ?       ?      ? 
1 1 1   -2   47    8 o   14.981   2.7802   2.3562   0.8018   2.3562   0.8018  ?   ?    14.981   2.7802  ?   ?       ?      ? 
1 1 1   -2   47    9 o   15.355   3.6316   2.2545   0.7832   2.1105   1.0967   2.6143   2.7402   14.029   3.8105   16.681   6.1833 -2.652118 7.263189 
1 1 1   -2   47   10 o   33.577   2.1743   11.793   0.9030   12.383   1.4223   10.767   2.4730   34.990   2.0325   32.163   3.8444 2.827724 4.348642 
1 1 1   -2   47   11 o   26.364   3.1135   7.1337   0.8588   6.6908   1.1981   8.2545   3.0321   25.671   2.3336   27.058   5.7732 -1.386921 6.226984 
1 1 1   -2   47   12 o   23.092   3.3917   5.2888   0.9078   4.3377   1.2964   7.5110   3.0290   20.533   3.1569   25.652   6.0041 -5.118868 6.783486 
1 1 1   -2   47   13 o   9.9385   3.2813  -0.9852   0.8989  -0.6205   1.2810  -1.8432   3.0136   8.1112   3.6746   11.766   5.4374 -3.654559 6.562620 
1 1 1   -2   47   14 o   9.4755   3.0926  -0.5332   0.7043  -0.6420   0.9800  -0.2550   2.5037   6.8669   3.1438   12.084   5.3267 -5.217347 6.185236 
1 1 1   -2   47   15 o   11.991   3.6784   0.2005   0.8961  -0.4731   1.2595   1.8616   3.1058   8.2217   3.6879   15.759   6.3656 -7.537731 7.356755 
1 1 1   -2   47   16 f   14.150   3.9889   1.4943   0.8829   1.2933   1.1612   2.1320   3.6833   11.548   4.0524   16.751   6.8720 -5.202843 7.977836 
1 1 1   -2   47   17 o   10.261   3.2488  -0.9943   0.9808   0.5407   1.4469  -4.2240   3.0443   10.472   4.3034   10.050   4.8681 0.4212236 6.497533 
1 1 1   -2   47   18 o   10.901   3.7044  -1.0653   0.9908  -1.0537   1.2964  -1.1028   4.2025   7.5414   3.5161   14.261   6.5212 -6.719500 7.408717 
1 1 1   -2   47   19 o   13.711   4.1414   1.0881   1.0112   1.1581   1.3025   0.8448   4.5220   11.366   4.2531   16.056   7.1076 -4.690031 8.282896 
1 1 1   -2   47   20 o   17.862   4.5548   3.3474   1.2383   3.2901   1.6712   3.5113   4.7800   16.965   4.7428   18.759   7.7775 -1.794121 9.109535 
1 1 1   -2   47   21 o   13.540   3.9342   1.1943   1.1189   1.7848   1.6036  -0.1690   3.7018   13.180   4.7482   13.900   6.2744 -0.7197418 7.868498 
1 1 1   -2   47   22 o   17.116   4.2031   3.2481   1.1683   3.6925   1.6036   2.0552   4.3039   17.844   4.4930   16.389   7.1048 1.455021 8.406249 
1 1 1   -2   47   23 f   23.133   3.5286   7.5070   1.2650   10.927   1.7818  -0.8663   4.3622   32.274   2.7604   13.991   6.4949 18.28268 7.057109 
1 1 1   -2   47   24 o   19.698   4.5706   4.2811   1.0889   2.7249   1.4377   9.1392   4.4882   15.221   4.4464   24.175   7.9869 -8.953861 9.141173 
1 1 1   -2   47   25 o   24.728   4.3099   7.7634   1.1395   7.5602   1.5022   8.4019   4.7186   26.732   2.8097   22.725   8.1491 4.007658 8.619861 
1 1 1   -2   47   26 o   13.207   3.8524   0.5110   1.3058   2.5498   1.8463  -4.4145   4.4605   14.598   5.1110   11.816   5.7655 2.781848 7.704736 
1 1 1   -2   47   27 o   16.262   4.5173   3.1524   1.4364   3.5144   1.9569   2.1535   5.4006   16.545   5.2640   15.979   7.3425 0.5666265 9.034499 
1 1 1   -2   48    1 o   33.993   1.5544   11.621   1.0568   11.621   1.0568  ?   ?    33.993   1.5544  ?   ?       ?      ? 
1 1 1   -2   48    2 o   19.995   2.1663   4.0427   0.8663   4.0427   0.8663  ?   ?    19.995   2.1663  ?   ?       ?      ? 
1 1 1   -2   48    3 o   41.704   1.4143   17.477   1.1796   17.477   1.1796  ?   ?    41.704   1.4143  ?   ?       ?      ? 
1 1 1   -2   48    4 o   27.862   1.6484   7.8152   0.9185   7.8152   0.9185  ?   ?    27.862   1.6484  ?   ?       ?      ? 
1 1 1   -2   48    5 o   43.722   1.3982   19.212   1.2227   19.212   1.2227  ?   ?    43.722   1.3982  ?   ?       ?      ? 
1 1 1   -2   48    6 o   20.056   2.1674   4.0735   0.8694   4.0735   0.8694  ?   ?    20.056   2.1674  ?   ?       ?      ? 
1 1 1   -2   48    7 o   19.764   2.4014   3.9690   0.9492   3.9690   0.9492  ?   ?    19.764   2.4014  ?   ?       ?      ? 
1 1 1   -2   48    8 o   15.105   3.0962   2.4238   0.9032   2.4238   0.9032  ?   ?    15.105   3.0962  ?   ?       ?      ? 
1 1 1   -2   48    9 o   12.137   3.7324   0.3038   0.8912  -0.0676   1.2257   1.2933   3.2655   8.7896   3.8007   15.485   6.4247 -6.695271 7.464735 
1 1 1   -2   48   10 o   38.043   2.3916   15.354   1.0297   16.067   1.5237   13.870   3.1764   39.867   1.9110   36.220   4.3849 3.646862 4.783252 
1 1 1   -2   48   11 o   32.700   2.9611   12.157   0.9663   13.317   1.3947   9.5416   3.1457   36.283   1.9220   29.117   5.6017 7.165373 5.922246 
1 1 1   -2   48   12 o   15.686   3.4866   2.4716   0.7306   2.6941   0.9738   1.8033   2.9245   15.894   3.1758   15.479   6.2081 0.4151192 6.973288 
1 1 1   -2   48   13 o   20.312   3.7963   3.9346   0.9554   2.1443   1.3548   8.2176   3.2410   14.119   4.3611   26.505   6.2151 -12.38624 7.592530 
1 1 1   -2   48   14 o   21.569   3.9111   4.9698   0.9899   4.6203   1.3701   5.8798   3.5666   21.090   3.2483   22.048   7.1159 -0.9585152 7.822207 
1 1 1   -2   48   15 o   13.042   3.8507   0.9992   0.9030   0.9646   1.2134   1.0998   3.5297   10.794   4.0892   15.290   6.5262 -4.495555 7.701456 
1 1 1   -2   48   16 o   11.731   3.7783  -0.1810   1.0153  -0.3594   1.4008   0.2888   3.6895   8.8277   3.9263   14.635   6.4566 -5.807036 7.556675 
1 1 1   -2   48   17 o   13.406   4.0963   0.8413   0.9765   0.2488   1.2902   2.6849   4.0151   9.4439   3.9846   17.368   7.1583 -7.924245 8.192594 
1 1 1   -2   48   18 o   13.258   3.5956   0.4964   1.0442   2.4422   1.3793  -5.5665   4.2977   14.783   4.3671   11.733   5.7132 3.049584 7.191113 
1 1 1   -2   48   19 o   15.354   4.0139   2.3428   1.0252   2.3194   1.4746   2.3962   3.3638   14.444   4.5668   16.265   6.6022 -1.821154 8.027778 
1 1 1   -2   48   20 o   15.469   4.3278   2.1641   1.0796   1.3025   1.4746   4.5189   4.0305   11.904   4.5082   19.033   7.3889 -7.129309 8.655588 
1 1 1   -2   48   21 o   14.108   4.3836   1.1632   1.2482   0.8417   1.6773   2.0982   4.8783   11.342   4.6425   16.874   7.4372 -5.532482 8.767265 
1 1 1   -2   48   22 o   19.545   4.1358   4.5860   1.1016   4.7770   1.4623   4.0028   4.4667   21.027   3.4772   18.063   7.5053 2.964064 8.271627 
1 1 1   -2   48   23 o   12.671   3.9733   0.9012   0.8583   0.7404   1.0629   1.5759   4.4575   9.6665   3.7858   15.675   6.9867 -6.008333 7.946512 
1 1 1   -2   48   24 o   25.337   3.5040   7.0103   1.7756   7.0103   1.7756  ?   ?    25.337   3.5040  ?   ?       ?      ? 
1 1 1   -2   48   25 o   8.6866   4.0062  -0.8049   1.6251  -0.8049   1.6251  ?   ?    8.6866   4.0062  ?   ?       ?      ? 
1 1 1   -2   48   26 o   14.701   4.4311   2.1647   1.1943   1.4531   1.5821   4.3561   4.8722   11.990   4.6345   17.411   7.5538 -5.420756 8.862228 
1 1 1   -2   49    1 o   16.673   2.5150   2.8293   0.8387   2.8293   0.8387  ?   ?    16.673   2.5150  ?   ?       ?      ? 
1 1 1   -2   49    2 o   9.6630   3.5223   0.8049   0.8847   0.8049   0.8847  ?   ?    9.6630   3.5223  ?   ?       ?      ? 
1 1 1   -2   49    3 o   19.725   2.3361   3.9506   0.9216   3.9506   0.9216  ?   ?    19.725   2.3361  ?   ?       ?      ? 
1 1 1   -2   49    4 o   27.581   1.7988   7.6769   0.9923   7.6769   0.9923  ?   ?    27.581   1.7988  ?   ?       ?      ? 
1 1 1   -2   49    5 o   19.500   2.3316   3.8615   0.9093   3.8615   0.9093  ?   ?    19.500   2.3316  ?   ?       ?      ? 
1 1 1   -2   49    6 o   34.365   1.5733   11.895   1.0813   11.895   1.0813  ?   ?    34.365   1.5733  ?   ?       ?      ? 
1 1 1   -2   49    7 o   7.7714   3.3579  -0.0614   0.9554  -0.0614   0.9554  ?   ?    7.7714   3.3579  ?   ?       ?      ? 
1 1 1   -2   49    8 o   15.010   3.4388   2.4238   1.0107   2.4238   1.0107  ?   ?    15.010   3.4388  ?   ?       ?      ? 
1 1 1   -2   49    9 o   23.056   2.1718   5.3975   1.0015   5.3975   1.0015  ?   ?    23.056   2.1718  ?   ?       ?      ? 
1 1 1   -2   49   10 o   20.168   3.4201   4.1920   0.7520   3.8830   1.0199   5.0596   2.8631   19.482   2.6176   20.855   6.3196 -1.373308 6.840292 
1 1 1   -2   49   11 o   29.333   3.1818   9.5582   0.9733   9.9379   1.4039   8.6999   3.1734   31.249   2.2463   27.417   5.9540 3.831436 6.363685 
1 1 1   -2   49   12 o   10.441   3.3124  -0.2528   0.8181   0.3502   1.1151  -1.9139   3.0720   9.1590   3.7733   11.723   5.4453 -2.564470 6.624869 
1 1 1   -2   49   13 o   35.114   2.7595   12.492   1.0569   11.628   1.4807   14.647   3.6925   33.777   2.1919   36.452   5.0650 -2.674656 5.518924 
1 1 1   -2   49   14 o   12.093   3.7652  -0.0494   0.9380  -1.0260   1.3025   2.4637   3.3515   7.6044   3.5373   16.583   6.6479 -8.978138 7.530470 
1 1 1   -2   49   15 o   12.378   3.6222   0.9405   0.8520   0.7465   1.2134   1.3978   2.8600   10.245   4.0359   14.511   6.0160 -4.265837 7.244361 
1 1 1   -2   49   16 o   12.947   3.4911   1.4275   0.8172   1.6835   1.1919   0.8694   2.5989   12.570   4.1159   13.324   5.6400 -0.7543097 6.982186 
1 1 1   -2   49   17 o   23.938   3.7734   5.1198   0.9158   3.0843   1.1889   11.947   3.9875   16.750   3.6503   31.126   6.6054 -14.37676 7.546883 
1 1 1   -2   49   18 o   16.734   3.9984   2.8662   1.1000   3.7509   1.4653   0.2028   4.4114   18.257   4.1119   15.210   6.8586 3.046933 7.996771 
1 1 1   -2   49   19 o   15.612   3.9514   2.1482   1.0754   3.2256   1.3732  -1.7418   4.9582   16.838   4.1083   14.386   6.7509 2.451999 7.902734 
1 1 1   -2   49   20 o   11.816   3.8769  -0.1663   1.0798   0.1874   1.4131  -1.3117   4.5773   9.5698   4.1084   14.062   6.5759 -4.492201 7.753789 
1 1 1   -2   49   21 o   10.794   3.5572  -0.7606   1.1211  -0.2642   1.6128  -1.8924   3.6772   9.3882   4.1931   12.199   5.7474 -2.810718 7.114377 
1 1 1   -2   49   22 o   15.609   4.7620   2.8907   1.6220   2.8907   1.6220  ?   ?    15.609   4.7620  ?   ?       ?      ? 
1 1 1   -2   49   23 o   6.7218   3.3136  -3.0874   1.6097  -3.0874   1.6097  ?   ?    6.7218   3.3136  ?   ?       ?      ? 
1 1 1   -2   49   24 o   12.259   4.2183  -1.2454   0.8880  -2.8047   1.0752   6.1501   5.0995   5.0456   2.5228   19.471   8.0505 -14.42570 8.436559 
1 1 1   -2   49   25 f   8.7870   4.0676  -0.8325   1.6957  -0.8325   1.6957  ?   ?    8.7870   4.0676  ?   ?       ?      ? 
1 1 1   -2   50    1 o   15.463   3.1390   2.5467   0.9370   2.5467   0.9370  ?   ?    15.463   3.1390  ?   ?       ?      ? 
1 1 1   -2   50    2 o   36.543   1.5594   13.455   1.1397   13.455   1.1397  ?   ?    36.543   1.5594  ?   ?       ?      ? 
1 1 1   -2   50    3 o   22.038   2.1955   4.9306   0.9677   4.9306   0.9677  ?   ?    22.038   2.1955  ?   ?       ?      ? 
1 1 1   -2   50    4 o   9.3361   3.5127   0.6943   0.8909   0.6943   0.8909  ?   ?    9.3361   3.5127  ?   ?       ?      ? 
1 1 1   -2   50    5 o   29.907   1.6024   9.0194   0.9585   9.0194   0.9585  ?   ?    29.907   1.6024  ?   ?       ?      ? 
1 1 1   -2   50    6 o   12.046   3.5725   1.5391   0.9216   1.5391   0.9216  ?   ?    12.046   3.5725  ?   ?       ?      ? 
1 1 1   -2   50    7 o   13.912   3.1622   2.0767   0.8602   2.0767   0.8602  ?   ?    13.912   3.1622  ?   ?       ?      ? 
1 1 1   -2   50    8 o   15.751   2.9469   2.6327   0.8940   2.6327   0.8940  ?   ?    15.751   2.9469  ?   ?       ?      ? 
1 1 1   -2   50    9 o   10.021   3.5240   0.9462   0.8786   0.9462   0.8786  ?   ?    10.021   3.5240  ?   ?       ?      ? 
1 1 1   -2   50   10 o   30.313   2.9551   9.7691   0.9165   9.5877   1.2872   10.217   3.1826   30.705   2.0960   29.921   5.5260 0.7840004 5.910119 
1 1 1   -2   50   11 o   23.597   3.3991   5.8975   0.8871   5.4190   1.2534   7.0564   3.0351   22.931   2.7330   24.263   6.2246 -1.332178 6.798118 
1 1 1   -2   50   12 o   20.898   3.7736   4.6991   0.9490   4.2639   1.3394   5.7569   3.2563   20.178   3.3190   21.617   6.7783 -1.439421 7.547253 
1 1 1   -2   50   13 o   19.644   3.9151   3.8613   0.9255   2.5498   1.2841   7.2468   3.3147   15.136   4.1287   24.153   6.6533 -9.017465 7.830198 
1 1 1   -2   50   14 f   9.5242   3.2667  -1.5117   0.9080  -1.2718   1.2380  -2.1719   3.4068   7.0529   3.3264   11.996   5.6232 -4.942793 6.533399 
1 1 1   -2   50   15 o   12.082   3.7318   0.3231   0.9723   0.9032   1.2995  -1.4008   3.8615   10.776   4.1930   13.387   6.1746 -2.611117 7.463693 
1 1 1   -2   50   16 o   17.041   4.3669   2.5602   1.1150   0.7956   1.5544   7.0379   3.9444   11.106   4.4962   22.975   7.4875 -11.86941 8.733719 
1 1 1   -2   50   17 o   20.330   3.8163   4.7729   0.9846   4.4360   1.4377   5.5050   3.1242   20.031   3.7279   20.629   6.6602 -0.5980778 7.632522 
1 1 1   -2   50   18 o   13.588   3.8088   1.0752   1.0629   2.2764   1.4070  -2.6358   4.3469   14.165   4.4583   13.010   6.1766 1.155129 7.617577 
1 1 1   -2   50   19 o   17.421   3.8642   3.4391   1.1339   4.6264   1.5483   0.1905   4.2363   20.250   3.9643   14.592   6.6341 5.658122 7.728300 
1 1 1   -2   50   20 o   14.727   4.4985   2.5498   1.4469   2.5498   1.4469  ?   ?    14.727   4.4985  ?   ?       ?      ? 
1 1 1   -2   50   21 o   19.896   4.2614   4.5803   1.6466   4.5803   1.6466  ?   ?    19.896   4.2614  ?   ?       ?      ? 
1 1 1   -2   50   22 o   13.213   4.8920   1.9169   1.7142   1.9169   1.7142  ?   ?    13.213   4.8920  ?   ?       ?      ? 
1 1 1   -2   50   23 f   11.146   4.4148   1.0844   1.4592   1.0844   1.4592  ?   ?    11.146   4.4148  ?   ?       ?      ? 
1 1 1   -2   50   24 o   14.274   5.0650   2.4914   1.8186   2.4914   1.8186  ?   ?    14.274   5.0650  ?   ?       ?      ? 
1 1 1   -2   51    1 o   21.218   2.3165   4.5865   0.9830   4.5865   0.9830  ?   ?    21.218   2.3165  ?   ?       ?      ? 
1 1 1   -2   51    2 o   6.9405   3.1514  -0.5007   0.9492  -0.5007   0.9492  ?   ?    6.9405   3.1514  ?   ?       ?      ? 
1 1 1   -2   51    3 o   24.307   2.0158   5.9935   0.9800   5.9935   0.9800  ?   ?    24.307   2.0158  ?   ?       ?      ? 
1 1 1   -2   51    4 o   9.0237   3.4988   0.5775   0.9032   0.5775   0.9032  ?   ?    9.0237   3.4988  ?   ?       ?      ? 
1 1 1   -2   51    5 o   17.744   2.5796   3.2256   0.9155   3.2256   0.9155  ?   ?    17.744   2.5796  ?   ?       ?      ? 
1 1 1   -2   51    6 o   13.306   3.5226   1.9200   0.9523   1.9200   0.9523  ?   ?    13.306   3.5226  ?   ?       ?      ? 
1 1 1   -2   51    7 o   8.7575   3.4798   0.4731   0.9093   0.4731   0.9093  ?   ?    8.7575   3.4798  ?   ?       ?      ? 
1 1 1   -2   51    8 o   24.979   2.0169   6.3437   1.0076   6.3437   1.0076  ?   ?    24.979   2.0169  ?   ?       ?      ? 
1 1 1   -2   51    9 o   27.497   1.8490   7.6708   1.0168   7.6708   1.0168  ?   ?    27.497   1.8490  ?   ?       ?      ? 
1 1 1   -2   51   10 o   15.973   2.9576   2.7249   0.9093   2.7249   0.9093  ?   ?    15.973   2.9576  ?   ?       ?      ? 
1 1 1   -2   51   11 o   19.299   3.6012   4.2654   0.8457   4.6080   1.1428   3.2901   3.2532   21.112   2.7065   17.487   6.6746 3.624987 7.202464 
1 1 1   -2   51   12 o   11.324   3.3952   0.1881   0.9185   1.1581   1.3332  -1.9599   2.9522   11.421   4.2972   11.227   5.2578 0.1942205 6.790427 
1 1 1   -2   51   13 o   12.506   3.6957   0.9274   0.8698   0.9769   1.1889   0.7926   3.2410   10.706   4.0499   14.306   6.1832 -3.599916 7.391444 
1 1 1   -2   51   14 o   18.367   3.8856   3.8314   0.9743   3.8891   1.3793   3.6925   3.3178   18.768   3.8074   17.966   6.7746 0.8017292 7.771162 
1 1 1   -2   51   15 o   15.491   4.2213   2.2030   1.0634   1.1459   1.5022   4.7647   3.6403   11.624   4.5113   19.357   7.1362 -7.733395 8.442526 
1 1 1   -2   51   16 o   11.298   3.6032  -0.0270   0.9752   0.4301   1.3332  -1.2718   3.6311   9.7972   4.0875   12.798   5.9350 -3.000682 7.206396 
1 1 1   -2   51   17 o   19.791   3.8740   4.7531   1.0405   4.8906   1.5299   4.4605   3.2532   20.952   3.7899   18.629   6.7579 2.322845 7.748056 
1 1 1   -2   51   18 o   12.387   3.8072   0.5550   1.0806   1.2503   1.4684  -1.3824   4.0919   11.625   4.4708   13.149   6.1637 -1.523987 7.614443 
1 1 1   -2   51   19 o   13.045   3.9165   1.1109   1.0511   1.4039   1.4285   0.2949   3.9782   11.906   4.4542   14.184   6.4433 -2.278110 7.833026 
1 1 1   -2   51   20 o   15.576   4.1245   2.5021   1.1558   3.0904   1.5452   0.7557   4.5865   16.096   4.5803   15.056   6.8606 1.039454 8.249044 
1 1 1   -2   51   21 o   5.0074   2.4997  -2.5897   1.0291  -2.5897   1.0291  ?   ?    5.0074   2.4997  ?   ?       ?      ? 
1 1 1   -2   51   22 f   8.3867   3.8123  -0.4792   1.3978  -0.4792   1.3978  ?   ?    8.3867   3.8123  ?   ?       ?      ? 
1 1 1   -2   52    1 o   26.311   1.9615   7.0318   1.0322   7.0318   1.0322  ?   ?    26.311   1.9615  ?   ?       ?      ? 
1 1 1   -2   52    2 o   28.416   1.8108   8.1838   1.0291   8.1838   1.0291  ?   ?    28.416   1.8108  ?   ?       ?      ? 
1 1 1   -2   52    3 o   11.750   3.7238   1.4561   0.9800   1.4561   0.9800  ?   ?    11.750   3.7238  ?   ?       ?      ? 
1 1 1   -2   52    4 o   8.0818   3.4637   0.0338   1.0015   0.0338   1.0015  ?   ?    8.0818   3.4637  ?   ?       ?      ? 
1 1 1   -2   52    5 o   11.038   3.4659   1.2810   0.8509   1.2810   0.8509  ?   ?    11.038   3.4659  ?   ?       ?      ? 
1 1 1   -2   52    6 o   27.287   1.9983   7.5755   1.0906   7.5755   1.0906  ?   ?    27.287   1.9983  ?   ?       ?      ? 
1 1 1   -2   52    7 o   19.027   2.4460   3.7171   0.9308   3.7171   0.9308  ?   ?    19.027   2.4460  ?   ?       ?      ? 
1 1 1   -2   52    8 o   33.641   1.6711   11.465   1.1244   11.465   1.1244  ?   ?    33.641   1.6711  ?   ?       ?      ? 
1 1 1   -2   52    9 o   36.199   1.7142   13.289   1.2411   13.289   1.2411  ?   ?    36.199   1.7142  ?   ?       ?      ? 
1 1 1   -2   52   10 o   10.884   3.7027   1.1981   0.9646   1.1981   0.9646  ?   ?    10.884   3.7027  ?   ?       ?      ? 
1 1 1   -2   52   11 o   8.8330   3.6770   0.2888   1.0752   0.2888   1.0752  ?   ?    8.8330   3.6770  ?   ?       ?      ? 
1 1 1   -2   52   12 o   17.560   4.1879   3.0792   0.9646   1.9476   1.3148   6.1962   3.6219   13.355   4.3215   21.766   7.1748 -8.410581 8.375750 
1 1 1   -2   52   13 o   14.759   3.8593   2.4453   1.1520   2.4453   1.1520  ?   ?    14.759   3.8593  ?   ?       ?      ? 
1 1 1   -2   52   14 o   19.829   3.6659   4.8680   1.0369   5.9412   1.4715   2.3071   3.5113   23.708   3.1034   15.950   6.6425 7.758247 7.331721 
1 1 1   -2   52   15 o   9.8664   3.3855  -1.7411   0.9116  -2.6266   1.2564   0.5990   3.3208   5.8885   2.9088   13.844   6.1144 -7.955736 6.771042 
1 1 1   -2   52   16 o   19.006   3.0118   4.3783   1.0254   7.6186   1.6374  -1.0506   2.7433   26.778   3.0573   11.234   5.1901 15.54469 6.023625 
1 1 1   -2   52   17 o   11.278   4.2892   1.1981   1.3394   1.1981   1.3394  ?   ?    11.278   4.2892  ?   ?       ?      ? 
1 1 1   -2   52   18 o   12.952   4.0798   0.7498   1.0606   0.0430   1.4254   2.8047   4.1441   9.3162   4.0641   16.588   7.0756 -7.271859 8.159676 
1 1 1   -2   52   19 o   6.9506   3.3744  -2.1565   1.4776  -2.1565   1.4776  ?   ?    6.9506   3.3744  ?   ?       ?      ? 
1 1 1   -2   52   20 o   13.188   4.5107   1.9937   1.4316   1.9937   1.4316  ?   ?    13.188   4.5107  ?   ?       ?      ? 
1 1 1   -2   52   21 o   8.2341   3.8031  -0.7680   1.4715  -0.7680   1.4715  ?   ?    8.2341   3.8031  ?   ?       ?      ? 
1 1 1   -2   53    1 o   6.2425   2.9845  -1.3087   1.0445  -1.3087   1.0445  ?   ?    6.2425   2.9845  ?   ?       ?      ? 
1 1 1   -2   53    2 o   9.1518   3.5513   0.6175   0.9308   0.6175   0.9308  ?   ?    9.1518   3.5513  ?   ?       ?      ? 
1 1 1   -2   53    3 o   26.431   2.0398   7.1240   1.0783   7.1240   1.0783  ?   ?    26.431   2.0398  ?   ?       ?      ? 
1 1 1   -2   53    4 o   18.144   2.8021   3.4161   1.0168   3.4161   1.0168  ?   ?    18.144   2.8021  ?   ?       ?      ? 
1 1 1   -2   53    5 o   18.752   2.7686   3.6465   1.0383   3.6465   1.0383  ?   ?    18.752   2.7686  ?   ?       ?      ? 
1 1 1   -2   53    6 o   20.598   2.4907   4.3684   1.0260   4.3684   1.0260  ?   ?    20.598   2.4907  ?   ?       ?      ? 
1 1 1   -2   53    7 o   13.421   3.4405   1.9722   0.9277   1.9722   0.9277  ?   ?    13.421   3.4405  ?   ?       ?      ? 
1 1 1   -2   53    8 o   12.192   3.7255   1.6067   0.9923   1.6067   0.9923  ?   ?    12.192   3.7255  ?   ?       ?      ? 
1 1 1   -2   53    9 o   7.9241   3.4976  -0.1997   1.0844  -0.1997   1.0844  ?   ?    7.9241   3.4976  ?   ?       ?      ? 
1 1 1   -2   53   10 o   14.260   3.6389   2.2610   1.0414   2.2610   1.0414  ?   ?    14.260   3.6389  ?   ?       ?      ? 
1 1 1   -2   53   11 o   8.0991   3.4921   0.0307   1.0291   0.0307   1.0291  ?   ?    8.0991   3.4921  ?   ?       ?      ? 
1 1 1   -2   53   12 o   8.3857   3.5581   0.1659   1.0383   0.1659   1.0383  ?   ?    8.3857   3.5581  ?   ?       ?      ? 
1 1 1   -2   53   13 o   28.071   2.4459   8.1715   1.3732   8.1715   1.3732  ?   ?    28.071   2.4459  ?   ?       ?      ? 
1 1 1   -2   53   14 o   31.802   2.3811   10.497   1.5145   10.497   1.5145  ?   ?    31.802   2.3811  ?   ?       ?      ? 
1 1 1   -2   53   15 o   18.021   4.1682   3.5310   0.9781   2.1258   1.3486   7.2407   3.5604   13.601   4.3743   22.441   7.0965 -8.839204 8.336314 
1 1 1   -2   53   16 o   12.875   3.6859   1.0394   1.0863   2.0982   1.6558  -0.9800   3.1580   13.715   4.8364   12.035   5.5635 1.679737 7.371773 
1 1 1   -2   53   17 o   11.815   2.6422   0.9330   0.6372   3.2348   1.3732  -1.0598   1.1889   16.639   4.1385   6.9905   3.2860 9.648724 5.284381 
1 1 1   -2   53   18 o   10.278   3.5880   1.0967   0.9093   1.0967   0.9093  ?   ?    10.278   3.5880  ?   ?       ?      ? 
1 1 1   -2   53   19 o   9.7090   4.0150   0.5652   1.2687   0.5652   1.2687  ?   ?    9.7090   4.0150  ?   ?       ?      ? 
1 1 1   -2   53   20 o   14.237   5.0483   2.4760   1.8063   2.4760   1.8063  ?   ?    14.237   5.0483  ?   ?       ?      ? 
1 1 1   -2   54    1 o   10.963   3.7921   1.2012   1.0138   1.2012   1.0138  ?   ?    10.963   3.7921  ?   ?       ?      ? 
1 1 1   -2   54    2 o   15.742   3.2615   2.6911   0.9923   2.6911   0.9923  ?   ?    15.742   3.2615  ?   ?       ?      ? 
1 1 1   -2   54    3 o   11.995   3.7986   1.5421   1.0199   1.5421   1.0199  ?   ?    11.995   3.7986  ?   ?       ?      ? 
1 1 1   -2   54    4 o   26.068   2.0269   6.9366   1.0568   6.9366   1.0568  ?   ?    26.068   2.0269  ?   ?       ?      ? 
1 1 1   -2   54    5 o   12.401   3.6176   1.6835   0.9523   1.6835   0.9523  ?   ?    12.401   3.6176  ?   ?       ?      ? 
1 1 1   -2   54    6 o   16.904   3.0956   3.0874   1.0076   3.0874   1.0076  ?   ?    16.904   3.0956  ?   ?       ?      ? 
1 1 1   -2   54    7 o   19.867   2.5204   4.0888   1.0015   4.0888   1.0015  ?   ?    19.867   2.5204  ?   ?       ?      ? 
1 1 1   -2   54    8 o   18.965   2.6808   3.7478   1.0168   3.7478   1.0168  ?   ?    18.965   2.6808  ?   ?       ?      ? 
1 1 1   -2   54    9 o   10.909   3.6731   1.2411   0.9492   1.2411   0.9492  ?   ?    10.909   3.6731  ?   ?       ?      ? 
1 1 1   -2   54   10 o   9.1817   3.9407   0.1505   1.2995   0.1505   1.2995  ?   ?    9.1817   3.9407  ?   ?       ?      ? 
1 1 1   -2   54   11 o   15.472   3.3793   2.6542   1.0168   2.6542   1.0168  ?   ?    15.472   3.3793  ?   ?       ?      ? 
1 1 1   -2   54   12 o   18.110   2.9940   3.4836   1.0844   3.4836   1.0844  ?   ?    18.110   2.9940  ?   ?       ?      ? 
1 1 1   -2   54   13 o   10.814   4.0431   1.1151   1.1766   1.1151   1.1766  ?   ?    10.814   4.0431  ?   ?       ?      ? 
1 1 1   -2   54   14 o   22.206   2.9743   5.2285   1.3210   5.2285   1.3210  ?   ?    22.206   2.9743  ?   ?       ?      ? 
1 1 1   -2   54   15 o   29.599   2.8749   9.3020   1.7019   9.3020   1.7019  ?   ?    29.599   2.8749  ?   ?       ?      ? 
1 1 1   -2   54   16 o   17.880   4.3763   3.8031   1.5544   3.8031   1.5544  ?   ?    17.880   4.3763  ?   ?       ?      ? 
1 1 1   -2   54   17 o   21.664   3.4599   5.1456   1.4991   5.1456   1.4991  ?   ?    21.664   3.4599  ?   ?       ?      ? 
1 1 1   -2   54   18 o   11.247   2.9195   1.1332   0.6681   2.0552   1.2411   0.0584   1.4469   13.234   4.1903   9.2596   4.0665 3.974289 5.839075 
1 1 1   -2   55    1 o   12.182   3.7469   1.6282   1.0015   1.6282   1.0015  ?   ?    12.182   3.7469  ?   ?       ?      ? 
1 1 1   -2   55    2 o   25.744   2.1121   6.8014   1.0875   6.8014   1.0875  ?   ?    25.744   2.1121  ?   ?       ?      ? 
1 1 1   -2   55    3 o   8.9716   3.6185   0.4884   1.0015   0.4884   1.0015  ?   ?    8.9716   3.6185  ?   ?       ?      ? 
1 1 1   -2   55    4 o   12.380   3.9652   1.6773   1.1090   1.6773   1.1090  ?   ?    12.380   3.9652  ?   ?       ?      ? 
1 1 1   -2   55    5 o   6.5261   3.1174  -1.3425   1.1336  -1.3425   1.1336  ?   ?    6.5261   3.1174  ?   ?       ?      ? 
1 1 1   -2   55    6 o   5.7149   2.7880  -1.7818   1.0414  -1.7818   1.0414  ?   ?    5.7149   2.7880  ?   ?       ?      ? 
1 1 1   -2   55    7 o   15.292   3.4820   2.6020   1.0414   2.6020   1.0414  ?   ?    15.292   3.4820  ?   ?       ?      ? 
1 1 1   -2   55    8 o   6.4989   3.0123  -0.6820   0.9339  -0.6820   0.9339  ?   ?    6.4989   3.0123  ?   ?       ?      ? 
1 1 1   -2   55    9 o   16.213   3.0674   2.8754   0.9585   2.8754   0.9585  ?   ?    16.213   3.0674  ?   ?       ?      ? 
1 1 1   -2   55   10 o   14.246   3.7610   2.3163   1.0875   2.3163   1.0875  ?   ?    14.246   3.7610  ?   ?       ?      ? 
1 1 1   -2   55   11 o   9.6639   3.6373   0.8325   0.9554   0.8325   0.9554  ?   ?    9.6639   3.6373  ?   ?       ?      ? 
1 1 1   -2   55   12 o   8.2296   3.7543  -0.6267   1.3824  -0.6267   1.3824  ?   ?    8.2296   3.7543  ?   ?       ?      ? 
1 1 1   -2   55   13 o   9.3287   4.1281  -0.0922   1.5237  -0.0922   1.5237  ?   ?    9.3287   4.1281  ?   ?       ?      ? 
1 1 1   -2   55   14 o   24.657   3.2082   6.5741   1.5821   6.5741   1.5821  ?   ?    24.657   3.2082  ?   ?       ?      ? 
1 1 1   -2   55   15 o   19.574   5.6299   4.9981   2.3224   4.9981   2.3224  ?   ?    19.574   5.6299  ?   ?       ?      ? 
1 1 1   -2   55   16 o   12.421   5.3104   1.0476   2.3439   1.0476   2.3439  ?   ?    12.421   5.3104  ?   ?       ?      ? 
1 1 1   -2   56    1 o   16.118   3.1030   2.8385   0.9646   2.8385   0.9646  ?   ?    16.118   3.1030  ?   ?       ?      ? 
1 1 1   -2   56    2 o   9.6782   3.6006   0.8509   0.9308   0.8509   0.9308  ?   ?    9.6782   3.6006  ?   ?       ?      ? 
1 1 1   -2   56    3 o   11.249   3.7554   1.3548   0.9923   1.3548   0.9923  ?   ?    11.249   3.7554  ?   ?       ?      ? 
1 1 1   -2   56    4 o   10.084   3.6777   0.9769   0.9646   0.9769   0.9646  ?   ?    10.084   3.6777  ?   ?       ?      ? 
1 1 1   -2   56    5 o   6.3063   3.0150  -1.2626   1.0660  -1.2626   1.0660  ?   ?    6.3063   3.0150  ?   ?       ?      ? 
1 1 1   -2   56    6 o   12.405   3.6096   1.7295   0.9492   1.7295   0.9492  ?   ?    12.405   3.6096  ?   ?       ?      ? 
1 1 1   -2   56    7 o   11.705   3.7827   1.5053   1.0076   1.5053   1.0076  ?   ?    11.705   3.7827  ?   ?       ?      ? 
1 1 1   -2   56    8 o   9.7859   3.5101   0.9308   0.8755   0.9308   0.8755  ?   ?    9.7859   3.5101  ?   ?       ?      ? 
1 1 1   -2   56    9 o   11.970   3.6128   1.5944   0.9370   1.5944   0.9370  ?   ?    11.970   3.6128  ?   ?       ?      ? 
1 1 1   -2   56   10 o   10.344   3.9043   0.9923   1.1028   0.9923   1.1028  ?   ?    10.344   3.9043  ?   ?       ?      ? 
1 1 1   -2   56   11 o   15.078   3.6083   2.5928   1.0752   2.5928   1.0752  ?   ?    15.078   3.6083  ?   ?       ?      ? 
1 1 1   -2   56   12 o   8.8071   3.8608   0.0000   1.2995   0.0000   1.2995  ?   ?    8.8071   3.8608  ?   ?       ?      ? 
1 1 1   -2   56   13 o   17.233   3.3552   3.3239   1.1151   3.3239   1.1151  ?   ?    17.233   3.3552  ?   ?       ?      ? 
1 1 1   -2   56   14 o   8.0983   3.8740  -1.7787   1.7664  -1.7787   1.7664  ?   ?    8.0983   3.8740  ?   ?       ?      ? 
1 1 1   -2   57    1 o   9.8891   3.6228   0.9247   0.9370   0.9247   0.9370  ?   ?    9.8891   3.6228  ?   ?       ?      ? 
1 1 1   -2   57    2 o   6.3877   3.0884  -1.7265   1.2042  -1.7265   1.2042  ?   ?    6.3877   3.0884  ?   ?       ?      ? 
1 1 1   -2   57    3 o   8.8287   3.5128   0.5407   0.9277   0.5407   0.9277  ?   ?    8.8287   3.5128  ?   ?       ?      ? 
1 1 1   -2   57    4 o   10.754   3.7538   1.1950   0.9953   1.1950   0.9953  ?   ?    10.754   3.7538  ?   ?       ?      ? 
1 1 1   -2   57    5 o   13.455   3.8037   2.0644   1.0691   2.0644   1.0691  ?   ?    13.455   3.8037  ?   ?       ?      ? 
1 1 1   -2   57    6 o   14.049   3.4351   2.2272   0.9585   2.2272   0.9585  ?   ?    14.049   3.4351  ?   ?       ?      ? 
1 1 1   -2   57    7 o   8.4505   3.5820   0.2273   1.0506   0.2273   1.0506  ?   ?    8.4505   3.5820  ?   ?       ?      ? 
1 1 1   -2   57    8 o   9.8046   4.0066   0.6298   1.2472   0.6298   1.2472  ?   ?    9.8046   4.0066  ?   ?       ?      ? 
1 1 1   -2   57    9 o   12.657   3.5862   1.8217   0.9492   1.8217   0.9492  ?   ?    12.657   3.5862  ?   ?       ?      ? 
1 1 1   -2   57   10 o   12.675   3.4563   1.8217   0.9001   1.8217   0.9001  ?   ?    12.675   3.4563  ?   ?       ?      ? 
1 1 1   -2   57   11 o   17.120   3.6940   3.3638   1.2288   3.3638   1.2288  ?   ?    17.120   3.6940  ?   ?       ?      ? 
1 1 1   -2   57   12 o   11.358   5.0144   0.3901   2.2303   0.3901   2.2303  ?   ?    11.358   5.0144  ?   ?       ?      ? 
1 1 1   -2   58    1 o   10.341   3.6550   1.0998   0.9462   1.0998   0.9462  ?   ?    10.341   3.6550  ?   ?       ?      ? 
1 1 1   -2   58    2 o   9.4705   3.7700   0.6758   1.0691   0.6758   1.0691  ?   ?    9.4705   3.7700  ?   ?       ?      ? 
1 1 1   -2   58    3 o   7.8009   3.4542  -0.1567   1.0691  -0.1567   1.0691  ?   ?    7.8009   3.4542  ?   ?       ?      ? 
1 1 1   -2   58    4 o   7.4876   3.1818   0.1321   0.8325   0.1321   0.8325  ?   ?    7.4876   3.1818  ?   ?       ?      ? 
1 1 1   -2   58    5 o   8.5274   3.4691   0.4393   0.9308   0.4393   0.9308  ?   ?    8.5274   3.4691  ?   ?       ?      ? 
1 1 1   -2   58    6 o   18.027   2.6499   3.4345   0.9554   3.4345   0.9554  ?   ?    18.027   2.6499  ?   ?       ?      ? 
1 1 1   -2   58    7 o   13.546   3.6000   2.1043   0.9923   2.1043   0.9923  ?   ?    13.546   3.6000  ?   ?       ?      ? 
1 1 1   -2   58    8 o   11.318   4.8235   0.7404   1.9231   0.7404   1.9231  ?   ?    11.318   4.8235  ?   ?       ?      ? 
1 1 1   -2   58    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   59    1 o   10.956   4.6466   0.7004   1.7695   0.7004   1.7695  ?   ?    10.956   4.6466  ?   ?       ?      ? 
1 1 1   -2   59    2 o   15.441   5.4764   3.0413   2.1258   3.0413   2.1258  ?   ?    15.441   5.4764  ?   ?       ?      ? 
1 1 1   -2   59    3 o   11.746   5.1400   0.6236   2.2948   0.6236   2.2948  ?   ?    11.746   5.1400  ?   ?       ?      ? 
1 1 1   -2   59    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0    2 o  173.592   3.0619  301.695   10.623  301.695   10.623  301.695   10.623  173.592   3.0619  173.592   3.0619 0.000000 0.000000 
1 1 1   -1    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0    6 o  113.509   1.7574  128.947   3.9875  128.947   3.9875  128.947   3.9875  113.509   1.7574  113.509   1.7574 0.000000 0.000000 
1 1 1   -1    0    7 o   55.851   0.9963   31.224   1.1121   31.224   1.1121   31.224   1.1121   55.851   0.9963   55.851   0.9963 0.000000 0.000000 
1 1 1   -1    0    8 o  299.554   3.8528  898.145   23.074  898.145   23.074  898.145   23.074  299.554   3.8528  299.554   3.8528 0.000000 0.000000 
1 1 1   -1    0    9 o  404.777   5.0168  1640.15   40.600  1640.15   40.600  1640.15   40.600  404.777   5.0168  404.777   5.0168 0.000000 0.000000 
1 1 1   -1    0   10 o  342.311   4.2593  1172.70   29.150  1172.70   29.150  1172.70   29.150  342.311   4.2593  342.311   4.2593 0.000000 0.000000 
1 1 1   -1    0   11 o  488.812   8.4242  2394.07   82.302  2394.07   82.302  2394.07   82.302  488.812   8.4242  488.812   8.4242 0.000000 0.000000 
1 1 1   -1    0   12 o  403.736   4.9627  1631.30   40.059  1631.30   40.059  1631.30   40.059  403.736   4.9627  403.736   4.9627 0.000000 0.000000 
1 1 1   -1    0   13 o  181.460   2.9229  329.570   10.601  329.570   10.601  329.570   10.601  181.460   2.9229  181.460   2.9229 0.000000 0.000000 
1 1 1   -1    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0   17 o  141.417   1.9211  200.116   5.4313  200.116   5.4313  200.116   5.4313  141.417   1.9211  141.417   1.9211 0.000000 0.000000 
1 1 1   -1    0   18 o  349.804   4.4471  1224.96   31.101  1224.96   31.101  1224.96   31.101  349.804   4.4471  349.804   4.4471 0.000000 0.000000 
1 1 1   -1    0   19 o  256.898   3.2939  660.575   16.917  660.575   16.917  660.575   16.917  256.898   3.2939  256.898   3.2939 0.000000 0.000000 
1 1 1   -1    0   20 o  345.641   4.6177  1196.68   31.909  1196.68   31.909  1196.68   31.909  345.641   4.6177  345.641   4.6177 0.000000 0.000000 
1 1 1   -1    0   21 o  301.498   3.8621  910.288   23.280  910.288   23.280  910.288   23.280  301.498   3.8621  301.498   3.8621 0.000000 0.000000 
1 1 1   -1    0   22 o   15.895   3.9697   2.9553   1.0906   2.9553   1.0906   2.9553   1.0906   15.895   3.9697   15.895   3.9697 0.000000 0.000000 
1 1 1   -1    0   23 o  224.160   3.1102  503.129   13.938  503.129   13.938  503.129   13.938  224.160   3.1102  224.160   3.1102 0.000000 0.000000 
1 1 1   -1    0   24 o  134.497   2.7171  181.217   7.3021  181.217   7.3021  181.217   7.3021  134.497   2.7171  134.497   2.7171 0.000000 0.000000 
1 1 1   -1    0   25 o   18.124   3.8240   3.6925   1.2196   3.6925   1.2196   3.6925   1.2196   18.124   3.8240   18.124   3.8240 0.000000 0.000000 
1 1 1   -1    0   26 o   87.990   1.8154   77.549   3.1918   77.549   3.1918   77.549   3.1918   87.990   1.8154   87.990   1.8154 0.000000 0.000000 
1 1 1   -1    0   27 o  230.835   3.1221  533.870   14.408  533.870   14.408  533.870   14.408  230.835   3.1221  230.835   3.1221 0.000000 0.000000 
1 1 1   -1    0   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0   29 o   62.767   1.8191   39.530   2.2794   39.530   2.2794   39.530   2.2794   62.767   1.8191   62.767   1.8191 0.000000 0.000000 
1 1 1   -1    0   30 o   7.4084   4.3827   0.6451   1.0967   0.6451   1.0967   0.6451   1.0967   7.4084   4.3827   7.4084   4.3827 0.000000 0.000000 
1 1 1   -1    0   31 o   39.915   2.2783   16.122   1.8063   16.122   1.8063   16.122   1.8063   39.915   2.2783   39.915   2.2783 0.000000 0.000000 
1 1 1   -1    0   32 f  162.980   3.0247  267.153   9.8519  267.153   9.8519  267.153   9.8519  162.980   3.0247  162.980   3.0247 0.000000 0.000000 
1 1 1   -1    0   33 o   46.501   2.2541   21.839   2.0859   21.839   2.0859   21.839   2.0859   46.501   2.2541   46.501   2.2541 0.000000 0.000000 
1 1 1   -1    0   34 o   86.687   2.1843   75.547   3.7816   75.547   3.7816   75.547   3.7816   86.687   2.1843   86.687   2.1843 0.000000 0.000000 
1 1 1   -1    0   35 o   7.9470   4.7575   0.7250   1.3179   0.7250   1.3179   0.7250   1.3179   7.9470   4.7575   7.9470   4.7575 0.000000 0.000000 
1 1 1   -1    0   36 o   48.757   2.2023   24.048   2.1381   24.048   2.1381   24.048   2.1381   48.757   2.2023   48.757   2.2023 0.000000 0.000000 
1 1 1   -1    0   37 o   38.210   2.5682   14.930   1.9446   14.930   1.9446   14.930   1.9446   38.210   2.5682   38.210   2.5682 0.000000 0.000000 
1 1 1   -1    0   38 o   8.3001   5.4979  -0.1751   2.2917  -0.1751   2.2917  -0.1751   2.2917   8.3001   5.4979   8.3001   5.4979 0.000000 0.000000 
1 1 1   -1    0   39 o   85.576   2.1299   74.004   3.6403   74.004   3.6403   74.004   3.6403   85.576   2.1299   85.576   2.1299 0.000000 0.000000 
1 1 1   -1    0   40 o   26.136   4.5114   7.6155   2.1658   7.6155   2.1658   7.6155   2.1658   26.136   4.5114   26.136   4.5114 0.000000 0.000000 
1 1 1   -1    0   41 o   58.164   2.4335   34.520   2.8201   34.520   2.8201   34.520   2.8201   58.164   2.4335   58.164   2.4335 0.000000 0.000000 
1 1 1   -1    0   42 o   12.733   6.7142   2.7525   2.2518   2.7525   2.2518   2.7525   2.2518   12.733   6.7142   12.733   6.7142 0.000000 0.000000 
1 1 1   -1    0   43 f   10.448   6.2418   1.6343   2.2610   1.6343   2.2610   1.6343   2.2610   10.448   6.2418   10.448   6.2418 0.000000 0.000000 
1 1 1   -1    0   44 o   16.868   6.5815   4.3469   2.1105   4.3469   2.1105   4.3469   2.1105   16.868   6.5815   16.868   6.5815 0.000000 0.000000 
1 1 1   -1    1    2 o  214.080   2.5749  458.085   7.7807  444.306   14.902  473.140   16.282  210.719   3.5360  217.441   3.7439 -6.721664 5.149805 
1 1 1   -1    1    3 o  291.366   4.7356  849.917   27.596  849.917   27.596  ?   ?   291.366   4.7356  ?   ?       ?      ? 
1 1 1   -1    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1    6 o  219.464   2.1249  481.143   6.5760  465.079   12.485  499.022   13.895  215.603   2.8953  223.324   3.1109 -7.720505 4.249721 
1 1 1   -1    1    7 o  287.859   2.6442  827.390   10.736  782.266   20.352  877.771   22.724  279.578   3.6398  296.140   3.8366 -16.56207 5.288442 
1 1 1   -1    1    8 o  131.945   1.4431  174.601   2.6822  162.254   5.4804  186.436   5.2531  127.362   2.1515  136.528   1.9238 -9.165245 2.886198 
1 1 1   -1    1    9 o  358.206   4.5616  1277.23   22.935  1167.62   41.982  1409.23   50.553  341.407   6.1484  375.004   6.7403 -33.59702 9.123260 
1 1 1   -1    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1   11 o  422.739   3.6450  1787.57   21.779  1739.50   42.455  1838.21   44.719  416.910   5.0916  428.567   5.2173 -11.65698 7.290033 
1 1 1   -1    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1   13 o  299.911   2.7778  899.839   11.782  899.837   23.531  899.840   23.596  299.911   3.9231  299.911   3.9338 -0.1831055E-03 5.555678 
1 1 1   -1    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1   16 o  405.084   3.5978  1642.03   20.587  1522.98   40.295  1766.39   42.093  390.070   5.1651  420.099   5.0098 -30.02859 7.195638 
1 1 1   -1    1   17 o  378.838   3.3109  1434.30   17.712  1534.30   36.975  1342.35   33.998  391.488   4.7223  366.189   4.6421 25.29883 6.621893 
1 1 1   -1    1   18 o  477.613   4.1410  2284.52   27.954  2207.59   54.479  2365.60   57.416  469.368   5.8034  485.858   5.9087 -16.48926 8.282044 
1 1 1   -1    1   19 o  178.563   1.8383  318.685   4.6320  327.539   9.7106  310.610   8.8566  180.929   2.6835  176.197   2.5133 4.731735 3.676662 
1 1 1   -1    1   20 o  152.300   1.8801  230.771   4.0048  216.865   7.2530  247.916   8.9426  147.215   2.4634  157.385   2.8410 -10.17007 3.760256 
1 1 1   -1    1   21 o  138.858   1.6498  191.951   3.2200  209.089   7.0257  177.451   5.9443  144.547   2.4302  133.170   2.2319 11.37685 3.299578 
1 1 1   -1    1   22 o  227.952   2.1866  518.066   7.0100  483.551   13.001  558.452   15.213  219.762   2.9579  236.143   3.2211 -16.38075 4.373142 
1 1 1   -1    1   23 o  102.442   1.9442  104.723   2.8044  111.440   6.0242   98.872   5.2470  105.501   2.8550   99.383   2.6398 6.118141 3.888386 
1 1 1   -1    1   24 o   13.207   5.4027   0.0000   0.0000  ?   ?    0.5929   2.2702  ?   ?    13.207   5.4027      ?      ? 
1 1 1   -1    1   25 o  301.226   2.7651  908.823   11.765  852.267   22.717  969.578   24.404  291.521   3.8964  310.931   3.9243 -19.41022 5.530105 
1 1 1   -1    1   26 o  217.336   2.1541  472.969   6.6167  493.747   13.606  453.298   12.881  221.977   3.0647  212.695   3.0280 9.281555 4.308281 
1 1 1   -1    1   27 o  128.857   1.4898  166.317   2.7033  167.535   5.1456  164.969   5.6955  129.363   1.9888  128.351   2.2187 1.011627 2.979610 
1 1 1   -1    1   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1   29 o   54.849   1.1651   30.153   0.9024   32.327   1.8155   28.004   1.7940   56.818   1.5977   52.879   1.6964 3.939270 2.330288 
1 1 1   -1    1   30 o  154.677   1.6818  240.180   3.6783  245.864   7.4312  234.608   7.2837  156.490   2.3743  152.863   2.3824 3.626129 3.363536 
1 1 1   -1    1   31 o   56.433   1.2612   31.939   1.0056   31.672   2.0552   32.195   1.9692   56.198   1.8285   56.667   1.7375 -0.4692535 2.522344 
1 1 1   -1    1   32 o   68.926   1.3739   47.043   1.3125   53.477   3.0720   42.243   2.2917   72.961   2.1052   64.890   1.7658 8.071030 2.747762 
1 1 1   -1    1   33 o   69.651   1.3469   48.576   1.3232   53.526   2.7986   44.135   2.5098   73.006   1.9167   66.297   1.8929 6.709557 2.693810 
1 1 1   -1    1   34 o   85.604   1.3871   72.802   1.6558   83.396   3.7908   64.586   2.9399   91.037   2.0820   80.171   1.8335 10.86598 2.774280 
1 1 1   -1    1   35 o   48.916   1.4134   23.986   0.9735   21.433   1.8186   26.926   2.0951   46.133   1.9710   51.698   2.0263 -5.564224 2.826820 
1 1 1   -1    1   36 o   48.809   1.4036   23.938   0.9651   26.898   2.0644   21.338   1.8125   51.629   1.9993   45.990   1.9705 5.638889 2.807126 
1 1 1   -1    1   37 o   55.458   1.5410   31.193   1.2049   31.847   2.3255   30.490   2.5006   56.096   2.0728   54.819   2.2808 1.277645 3.081952 
1 1 1   -1    1   38 o   25.464   2.4827   6.7709   0.8699   6.9765   1.5544   6.5096   1.9753   26.041   2.9846   24.888   3.9684 1.152634 4.965455 
1 1 1   -1    1   39 o   33.604   2.0516   11.623   0.9724   10.629   1.8432   12.733   2.0582   32.098   2.8712   35.109   2.9312 -3.011185 4.103148 
1 1 1   -1    1   40 o   12.260   3.4390   1.1096   0.8840   1.3978   1.5360   0.7188   2.0828   12.340   4.6184   12.179   5.0968 0.1612158 6.878019 
1 1 1   -1    1   41 o   18.516   3.8274   4.0302   1.0835   2.9307   2.0552   5.2562   2.2917   16.031   5.4046   21.002   5.4208 -4.970444 7.654745 
1 1 1   -1    1   42 o   20.744   3.3515   5.0237   0.9448   5.2224   2.1842   4.8722   1.6650   20.775   5.2512   20.712   4.1660 0.6363869E-01 6.703012 
1 1 1   -1    1   43 o   21.999   2.9058   5.5033   0.8756   7.1731   1.8248   3.9629   1.6835   25.701   3.5499   18.296   4.6015 7.405066 5.811669 
1 1 1   -1    1   44 o   11.632   3.3236   1.0672   0.8567   1.6835   1.7787   0.4946   1.6527   12.775   4.9190   10.489   4.4709 2.285925 6.647222 
1 1 1   -1    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2    2 o  191.268   2.1153  358.082   5.3105  331.641   8.5033  402.063   14.143  182.085   2.3350  200.452   3.5279 -18.36697 4.230628 
1 1 1   -1    2    3 o  209.379   2.3172  433.305   6.4418  413.227   10.546  464.818   16.552  203.244   2.5945  215.514   3.8401 -12.26965 4.634393 
1 1 1   -1    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2    5 o  266.095   2.4184  707.495   9.0885  749.355   18.936  668.860   17.477  273.651   3.4598  258.540   3.3799 15.11121 4.836737 
1 1 1   -1    2    6 o  264.041   2.3853  696.374   8.8845  729.111   18.748  666.888   16.887  269.923   3.4729  258.159   3.2706 11.76413 4.770535 
1 1 1   -1    2    7 o  181.751   1.7070  316.344   4.1916  422.513   10.869  249.695   6.8229  205.508   2.6444  157.995   2.1592 47.51273 3.413918 
1 1 1   -1    2    8 o  249.164   2.3718  621.209   8.3573  627.284   16.755  615.164   16.675  250.379   3.3459  247.948   3.3626 2.431213 4.743581 
1 1 1   -1    2    9 o  360.477   3.1389  1291.62   15.857  1418.43   35.236  1187.87   28.831  376.435   4.6802  344.519   4.1842 31.91650 6.277881 
1 1 1   -1    2   10 o  207.795   1.9570  425.628   5.6681  365.583   10.024  503.762   13.044  191.179   2.6216  224.412   2.9062 -33.23357 3.913927 
1 1 1   -1    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2   12 o  400.191   3.5435  1597.06   19.988  1476.29   37.601  1734.11   42.670  384.102   4.8947  416.280   5.1252 -32.17828 7.086980 
1 1 1   -1    2   13 o  265.478   2.4853  705.167   9.3281  685.443   18.669  724.865   18.644  261.765   3.5659  269.190   3.4630 -7.425049 4.970694 
1 1 1   -1    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2   16 o  319.551   2.9215  1021.17   13.189  999.585   25.565  1044.17   27.246  316.069   4.0442  323.033   4.2172 -6.963104 5.842959 
1 1 1   -1    2   17 o  291.112   2.6077  848.018   10.733  878.997   21.673  817.628   21.261  296.380   3.6563  285.844   3.7190 10.53671 5.215321 
1 1 1   -1    2   18 o  278.491   2.5603  772.909   10.044  705.423   18.794  850.366   21.572  265.496   3.5395  291.487   3.7003 -25.99188 5.120550 
1 1 1   -1    2   19 o   95.304   1.3755   89.851   1.8348  105.016   4.1288   77.722   3.3024  102.461   2.0148   88.147   1.8732 14.31331 2.751075 
1 1 1   -1    2   20 o   22.401   1.6254   5.0477   0.5058   5.2838   0.9277   4.7647   1.1121   22.982   2.0185   21.820   2.5482 1.161077 3.250777 
1 1 1   -1    2   21 o  479.236   5.8801   0.0000   0.0000  ?   ?   2306.49   56.359  ?   ?   479.236   5.8801      ?      ? 
1 1 1   -1    2   22 o   61.990   1.0943   38.036   0.9474   47.963   2.1135   29.970   1.7172   69.244   1.5262   54.736   1.5687 14.50827 2.188578 
1 1 1   -1    2   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2   24 o  186.831   1.8206  348.902   4.8040  328.470   9.2436  371.011   10.002  181.146   2.5514  192.516   2.5978 -11.36972 3.641220 
1 1 1   -1    2   25 o   27.008   2.1918   7.4669   0.8069   9.9533   1.6435   5.0688   1.5852   31.529   2.6064   22.488   3.5245 9.040953 4.383524 
1 1 1   -1    2   26 o   52.935   1.1130   28.025   0.8328   27.467   1.6251   28.613   1.7080   52.395   1.5508   53.476   1.5970 -1.080879 2.226086 
1 1 1   -1    2   27 o   55.824   1.1821   30.837   0.9238   25.903   1.6681   36.962   2.0705   50.876   1.6394   60.772   1.7035 -9.895912 2.364234 
1 1 1   -1    2   28 o  139.369   3.3174  195.109   9.2467  195.109   9.2467  ?   ?   139.369   3.3174  ?   ?       ?      ? 
1 1 1   -1    2   29 o  107.660   1.4102  116.166   2.1462  117.227   4.2363  115.077   4.3499  108.162   1.9583  107.157   2.0297 1.004707 2.820404 
1 1 1   -1    2   30 o   27.440   1.5958   7.5578   0.6190   7.2346   1.2288   7.8858   1.2472   26.847   2.2885   28.033   2.2246 -1.185232 3.191559 
1 1 1   -1    2   31 f   32.802   1.4640   10.834   0.6656   14.196   1.4193   7.8643   1.2534   37.620   1.8863   27.983   2.2395 9.636560 2.928076 
1 1 1   -1    2   32 o   65.961   1.2389   43.467   1.1510   49.253   2.4607   38.382   2.1627   70.068   1.7559   61.854   1.7482 8.213837 2.477789 
1 1 1   -1    2   33 o  103.061   1.4643  104.599   2.0950  130.591   4.9183   85.312   3.6495  113.967   2.1578   92.154   1.9801 21.81302 2.928612 
1 1 1   -1    2   34 o   61.880   1.2415   38.308   1.0771   40.489   2.3685   36.489   1.9753   63.471   1.8658   60.289   1.6382 3.181927 2.482917 
1 1 1   -1    2   35 o   53.138   1.4384   28.615   1.0691   26.210   2.2579   30.778   2.0306   50.968   2.2150   55.308   1.8357 -4.340199 2.876837 
1 1 1   -1    2   36 o   9.8246   2.8873   0.1914   0.6721   0.8294   1.4254  -0.3779   1.2718   11.164   4.3817   8.4853   3.7611 2.678567 5.774514 
1 1 1   -1    2   37 o   51.730   1.5680   27.090   1.1454   25.762   2.1995   28.533   2.3900   50.420   2.1812   53.039   2.2531 -2.618965 3.135917 
1 1 1   -1    2   38 o   16.434   3.0676   2.9214   0.8211   4.7155   1.5391   0.8694   1.7603   20.938   3.8168   11.931   4.8034 9.006639 6.135197 
1 1 1   -1    2   39 o   58.677   1.4733   35.020   1.2216   35.721   2.4084   34.299   2.4791   59.297   2.0308   58.056   2.1351 1.240425 2.946672 
1 1 1   -1    2   40 o   21.792   2.6483   5.3291   0.7589   6.8905   1.4408   3.5912   1.6036   25.786   2.7937   17.798   4.5000 7.987926 5.296654 
1 1 1   -1    2   41 o   24.221   2.4670   6.3922   0.8000   7.3574   1.5145   5.3115   1.6957   26.570   2.8500   21.872   4.0275 4.697950 4.933916 
1 1 1   -1    2   42 o   44.561   1.5925   20.541   0.9982   21.817   1.9354   19.182   2.0613   46.084   2.0998   43.039   2.3947 3.044968 3.184953 
1 1 1   -1    2   43 o   13.940   3.2740   1.9843   0.8247   0.5007   1.5421   3.6895   1.7725   10.370   4.3648   17.511   4.8810 -7.141143 6.547939 
1 1 1   -1    2   44 o   30.274   2.3221   9.9340   0.9613   9.8212   1.6773   10.085   2.2518   30.428   2.7562   30.120   3.7381 0.3087788 4.644300 
1 1 1   -1    3    1 o  235.283   2.8729  553.873   9.5538  545.439   18.659  562.722   19.578  233.452   3.9964  237.115   4.1283 -3.663345 5.745813 
1 1 1   -1    3    2 o  346.227   5.8378   0.0000   0.0000  ?   ?   1200.83   40.424  ?   ?   346.227   5.8378      ?      ? 
1 1 1   -1    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3    4 o  148.497   1.4853  219.899   3.1101  198.175   5.8952  244.159   6.5833  140.758   2.0941  156.237   2.1068 -15.47942 2.970506 
1 1 1   -1    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3    6 o   72.473   1.3013   0.0000   0.0000  ?   ?    52.528   1.8862  ?   ?    72.473   1.3013      ?      ? 
1 1 1   -1    3    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3    8 o  114.521   1.3102  130.972   2.1163  135.924   4.4636  126.508   4.0243  116.575   1.9145  112.466   1.7891 4.108727 2.620345 
1 1 1   -1    3    9 o  114.053   1.3113  129.068   2.0851  119.888   3.7263  140.731   4.7339  109.486   1.7017  118.620   1.9954 -9.133553 2.622523 
1 1 1   -1    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3   13 o  437.295   7.5779  1915.23   66.275  1915.23   66.275  ?   ?   437.295   7.5779  ?   ?       ?      ? 
1 1 1   -1    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3   15 o  446.715   3.8526  1997.69   24.332  1946.28   48.725  2048.98   48.602  440.967   5.5248  452.463   5.3708 -11.49603 7.705136 
1 1 1   -1    3   16 o  500.451   4.2337  2504.67   29.922  2615.29   62.346  2402.59   57.535  511.050   6.0998  489.852   5.8727 21.19803 8.467402 
1 1 1   -1    3   17 o  171.047   1.8110  291.917   4.3703  272.124   8.2944  313.961   9.2375  164.935   2.5144  177.159   2.6071 -12.22369 3.622083 
1 1 1   -1    3   18 o  308.890   2.7742  954.784   12.111  968.469   24.809  941.730   23.664  311.047   3.9880  306.733   3.8574 4.314087 5.548310 
1 1 1   -1    3   19 o  260.435   2.5267  679.328   9.2573  673.084   19.618  684.908   17.529  259.285   3.7831  261.586   3.3505 -2.300964 5.053443 
1 1 1   -1    3   20 o  390.027   3.6893  1525.35   20.345  1489.70   40.007  1562.23   41.395  385.398   5.1903  394.656   5.2445 -9.257568 7.378586 
1 1 1   -1    3   21 o  133.190   1.5626  176.426   2.9128  164.969   5.2838  190.501   6.4911  128.406   2.0575  137.974   2.3523 -9.567871 3.125134 
1 1 1   -1    3   22 o  197.337   1.9449  389.856   5.4275  384.611   10.850  395.105   10.860  196.007   2.7678  198.666   2.7331 -2.658707 3.889828 
1 1 1   -1    3   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3   24 o  171.941   1.8256  295.904   4.4305  294.675   8.5402  297.228   9.2068  171.577   2.4887  172.306   2.6716 -0.7287598 3.651216 
1 1 1   -1    3   25 o  145.931   1.5474  212.486   3.1652  221.703   6.9458  204.770   5.8153  148.820   2.3336  143.042   2.0327 5.778244 3.094791 
1 1 1   -1    3   26 o  122.981   1.4833  151.247   2.5743  166.902   5.3330  136.639   4.9766  129.129   2.0650  116.834   2.1298 12.29526 2.966511 
1 1 1   -1    3   27 o   58.432   1.3030   34.176   1.0767   34.191   2.1473   34.161   2.1596   58.445   1.8370   58.418   1.8484 0.2661133E-01 2.606020 
1 1 1   -1    3   28 o   98.135   1.3900   96.235   1.9244   90.710   3.6526  102.387   4.0673   95.169   1.9190  101.101   2.0115 -5.932289 2.780074 
1 1 1   -1    3   29 o   45.966   1.3484   20.056   0.8309   12.654   1.3517   31.866   2.1565   35.537   1.9018   56.395   1.9120 -20.85722 2.696757 
1 1 1   -1    3   30 o   19.974   2.1929   4.0813   0.6027   3.5359   1.1827   4.6479   1.2288   18.451   3.3266   21.497   2.8581 -3.045979 4.385788 
1 1 1   -1    3   31 o   59.543   1.2179   35.553   1.0253   36.302   2.0398   34.797   2.0613   60.176   1.6949   58.911   1.7495 1.265617 2.435855 
1 1 1   -1    3   32 o   65.938   1.1718   43.571   1.0917   44.949   2.2579   42.280   2.1135   66.944   1.6864   64.933   1.6275 2.011681 2.343654 
1 1 1   -1    3   33 o   64.966   1.3191   42.414   1.2104   39.967   2.4207   44.860   2.4207   63.083   1.9187   66.849   1.8106 -3.766346 2.638109 
1 1 1   -1    3   34 o   70.889   1.3801   49.007   1.3362   61.508   3.3331   40.643   2.2303   78.169   2.1320   63.609   1.7531 14.55923 2.760217 
1 1 1   -1    3   35 o   48.070   1.4734   23.465   0.9899   19.314   1.9753   27.636   1.9845   43.742   2.2579   52.397   1.8937 -8.654476 2.946893 
1 1 1   -1    3   36 o   43.845   1.6654   20.023   0.9907   14.782   2.0828   24.776   1.8893   38.122   2.7318   49.568   1.9057 -11.44653 3.330840 
1 1 1   -1    3   37 o   66.695   1.4207   44.957   1.3390   43.589   2.6020   46.409   2.7587   65.660   1.9814   67.730   2.0365 -2.069908 2.841351 
1 1 1   -1    3   38 o   12.332   3.4788   0.9684   0.9229   0.5100   1.8186   1.4408   1.8739   11.463   4.7777   13.201   5.0578 -1.737136 6.957602 
1 1 1   -1    3   39 o   37.435   1.6879   14.292   0.8917   15.369   1.8770   13.317   1.6988   38.764   2.4211   36.105   2.3526 2.658043 3.375829 
1 1 1   -1    3   40 o   29.376   2.1810   9.0131   0.9042   8.9702   1.7418   9.0593   1.8801   29.350   2.9673   29.402   3.1972 -0.5170059E-01 4.361952 
1 1 1   -1    3   41 o   57.995   1.4935   34.227   1.2164   28.610   2.2610   40.768   2.6327   52.856   2.1388   63.133   2.0850 -10.27678 2.986957 
1 1 1   -1    3   42 f   16.678   3.0772   3.2193   0.7332   3.1273   1.4408   3.3147   1.4930   16.447   4.3230   16.910   4.3804 -0.4625721 6.154388 
1 1 1   -1    3   43 o   15.929   3.5896   3.0099   0.8920   3.0013   1.4838   3.0228   2.2364   15.982   4.4693   15.877   5.6185 0.1047935 7.179301 
1 1 1   -1    3   44 o   16.191   3.6466   3.2637   0.9573   3.7018   1.6896   2.6911   2.2088   17.408   4.7302   14.973   5.5512 2.435788 7.293188 
1 1 1   -1    4    1 f  303.192   5.1056  920.490   30.960  920.490   30.960  ?   ?   303.192   5.1056  ?   ?       ?      ? 
1 1 1   -1    4    2 o  276.518   3.4692  765.632   13.562  768.835   26.785  762.347   27.473  277.109   4.8329  275.927   4.9783 1.182037 6.938301 
1 1 1   -1    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    4    6 o   82.030   0.9522   67.337   1.0937   66.804   2.3747   67.793   2.0275   81.728   1.4528   82.333   1.2313 -0.6043472 1.904375 
1 1 1   -1    4    7 o  294.345   2.6757  850.868   10.901  1013.21   25.842  732.413   18.856  318.155   4.0612  270.535   3.4849 47.62009 5.351435 
1 1 1   -1    4    8 o  522.688   6.0387  2742.12   44.637  2715.32   88.867  2769.17   89.684  520.121   8.5429  525.254   8.5372 -5.133362 12.07745 
1 1 1   -1    4    9 o  215.336   2.0240  462.240   6.1430  501.811   13.117  427.385   11.554  223.971   2.9284  206.700   2.7948 17.27194 4.048012 
1 1 1   -1    4   10 o  264.688   2.4103  700.457   9.0171  734.979   18.484  667.576   17.606  271.052   3.4097  258.324   3.4077 12.72742 4.820611 
1 1 1   -1    4   11 o  223.751   2.1789  500.940   6.8918  514.068   13.710  487.670   13.858  226.701   3.0239  220.802   3.1381 5.899536 4.357896 
1 1 1   -1    4   12 o  429.289   5.1409  1844.17   44.138  1844.17   44.138  ?   ?   429.289   5.1409  ?   ?       ?      ? 
1 1 1   -1    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    4   14 o  122.512   1.5573  146.376   2.6103  125.740   4.3899  176.643   6.4389  112.128   1.9575  132.896   2.4225 -20.76832 3.114583 
1 1 1   -1    4   15 o  247.441   2.3668  612.498   8.2802  614.089   16.371  610.870   16.755  247.768   3.3036  247.115   3.3901 0.6524811 4.733551 
1 1 1   -1    4   16 o  264.322   2.4945  699.005   9.3213  698.145   18.933  699.838   18.361  264.159   3.5836  264.484   3.4712 -0.3240662 4.989090 
1 1 1   -1    4   17 o  348.743   3.0516  1215.43   15.027  1285.66   31.411  1151.02   28.809  358.380   4.3824  339.107   4.2478 19.27368 6.103205 
1 1 1   -1    4   18 o  349.658   3.0642  1223.98   15.150  1257.31   30.597  1191.29   30.007  354.374   4.3171  344.942   4.3496 9.432068 6.128310 
1 1 1   -1    4   19 o   51.840   1.0590   26.639   0.7619   19.440   1.3793   35.522   1.7019   44.086   1.5644   59.595   1.4279 -15.50898 2.118043 
1 1 1   -1    4   20 o  165.726   1.8838  274.983   4.4102  293.185   8.9088  257.138   8.7337  171.162   2.6024  160.289   2.7244 10.87285 3.767597 
1 1 1   -1    4   21 o  176.889   1.7986  313.015   4.4917  342.058   9.2375  285.527   8.7429  184.875   2.4983  168.904   2.5881 15.97121 3.597220 
1 1 1   -1    4   22 o   59.347   1.0723   35.128   0.8974   31.642   1.7019   39.017   1.8985   56.242   1.5130   62.453   1.5199 -6.211967 2.144621 
1 1 1   -1    4   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    4   24 o   75.660   1.2080   56.021   1.2653   46.280   2.1842   69.433   3.0075   68.015   1.6057   83.305   1.8051 -15.28973 2.415907 
1 1 1   -1    4   25 o   78.773   1.2481   60.767   1.3470   53.318   2.2794   71.528   3.2932   73.002   1.5612   84.544   1.9476 -11.54195 2.496113 
1 1 1   -1    4   26 o  295.129   2.7844  874.085   11.621  878.628   23.283  869.557   23.203  295.896   3.9343  294.362   3.9412 1.533325 5.568800 
1 1 1   -1    4   27 o   96.134   1.2689   92.586   1.7164  106.644   3.5420   79.368   3.3300  103.224   1.7157   89.043   1.8699 14.18108 2.537739 
1 1 1   -1    4   28 o  103.855   1.3478  107.563   1.9698   92.731   3.6956  124.490   4.2179   96.221   1.9204  111.489   1.8916 -15.26837 2.695547 
1 1 1   -1    4   29 o  262.088   2.5383  691.117   9.3880  707.444   19.645  676.174   17.980  264.989   3.7068  259.186   3.4686 5.802948 5.076609 
1 1 1   -1    4   30 o  115.780   1.4871  132.553   2.4036  160.748   5.4835  110.549   4.2793  126.574   2.1661  104.986   2.0380 21.58791 2.974166 
1 1 1   -1    4   31 o   70.412   1.2805   49.500   1.2642   46.885   2.3163   52.642   2.7832   68.387   1.6935   72.438   1.9211 -4.051018 2.560998 
1 1 1   -1    4   32 o  133.498   1.6549  179.160   3.1183  176.529   5.9935  182.013   6.5003  132.503   2.2616  134.493   2.4166 -1.990448 3.309833 
1 1 1   -1    4   33 o   20.140   2.7735   4.6833   0.7612   7.0902   1.3732   1.6896   1.7080   26.522   2.5888   13.759   4.9059 12.76330 5.547082 
1 1 1   -1    4   34 o   47.901   1.3370   22.885   0.8981   25.639   1.9937   20.628   1.6343   50.491   1.9744   45.311   1.8034 5.180077 2.674041 
1 1 1   -1    4   35 o   37.468   1.7001   14.129   0.8665   14.570   2.0828   13.815   1.4838   37.906   2.7473   37.030   2.0035 0.8758774 3.400250 
1 1 1   -1    4   36 o   57.533   1.4423   33.457   1.1702   30.084   2.3071   36.928   2.3747   54.567   2.1140   60.499   1.9626 -5.932304 2.884541 
1 1 1   -1    4   37 o   22.297   3.0087   5.3546   0.9164   4.8077   1.9692   5.8307   1.7142   20.880   4.8112   23.715   3.6142 -2.835054 6.017430 
1 1 1   -1    4   38 o   41.258   1.6914   17.349   0.9861   18.291   1.9845   16.420   1.9599   42.387   2.3409   40.130   2.4420 2.257568 3.382795 
1 1 1   -1    4   39 o   22.199   2.7146   5.2845   0.8323   5.8061   1.6927   4.7800   1.6374   23.502   3.6011   20.895   4.0630 2.607130 5.429161 
1 1 1   -1    4   40 o   34.794   1.9994   12.564   0.9838   12.810   1.9814   12.322   1.9538   35.136   2.8197   34.452   2.8355 0.6833954 3.998852 
1 1 1   -1    4   41 o   50.380   1.7537   26.280   1.2371   27.129   2.3194   25.310   2.6511   51.392   2.2565   49.369   2.6850 2.023239 3.507342 
1 1 1   -1    4   42 o   71.471   1.6837   52.913   1.6859   53.072   3.1334   52.728   3.6495   71.783   2.1826   71.158   2.5644 0.6256409 3.367450 
1 1 1   -1    4   43 o   45.129   2.0613   21.539   1.3147   22.681   2.7003   20.456   2.5620   46.292   2.9166   43.966   2.9136 2.325916 4.122572 
1 1 1   -1    4   44 o   11.440   3.8450  -2.0057   1.5165  -4.0212   2.5037   1.0906   3.8461   8.5318   4.2026   14.348   6.4401 -5.816467 7.690025 
1 1 1   -1    5    1 o  187.090   1.9745  353.640   5.1494  304.017   10.712  399.578   9.9164  174.317   3.0726  199.862   2.4808 -25.54454 3.949071 
1 1 1   -1    5    2 o  278.197   3.4908  755.013   13.396  612.372   22.871  956.685   32.336  247.319   4.6238  309.076   5.2311 -61.75638 6.981644 
1 1 1   -1    5    3 o  235.356   2.0739  552.753   6.8820  522.018   13.001  587.323   14.623  228.426   2.8457  242.286   3.0176 -13.86038 4.147805 
1 1 1   -1    5    4 o  185.308   1.7632  340.140   4.5796  294.058   8.3036  396.810   10.211  171.452   2.4216  199.163   2.5636 -27.71103 3.526434 
1 1 1   -1    5    5 o  151.635   1.4726  230.368   3.1496  241.139   6.1624  219.107   6.4420  155.268   1.9844  148.002   2.1763 7.266678 2.945230 
1 1 1   -1    5    6 o  556.402   9.0989   0.0000   0.0000  ?   ?   3111.35  101.253  ?   ?   556.402   9.0989      ?      ? 
1 1 1   -1    5    7 o  143.382   1.5510  204.212   3.1136  188.670   5.6433  223.340   6.9458  137.341   2.0545  149.423   2.3242 -12.08221 3.102060 
1 1 1   -1    5    8 o  227.286   2.1649  515.257   6.9391  557.952   14.736  477.263   13.114  236.155   3.1201  218.416   3.0021 17.73868 4.329862 
1 1 1   -1    5    9 o   69.012   0.9820   47.531   0.9526   46.114   1.7756   49.170   2.0552   67.905   1.3074   70.119   1.4655 -2.213821 1.963934 
1 1 1   -1    5   10 o  224.109   2.0593  500.866   6.5060  537.744   13.858  468.231   12.263  231.860   2.9884  216.359   2.8340 15.50131 4.118537 
1 1 1   -1    5   11 o  182.583   1.8724  332.896   4.8256  348.749   10.122  318.453   9.2221  186.729   2.7104  178.436   2.5842 8.293243 3.744888 
1 1 1   -1    5   12 o  307.494   2.8389  941.337   12.281  866.543   22.785  1028.79   26.640  294.313   3.8709  320.674   4.1538 -26.36136 5.677833 
1 1 1   -1    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    5   14 o  309.940   2.7816  955.296   12.114  871.338   22.300  1055.16   26.524  295.125   3.7780  324.755   4.0836 -29.63043 5.563215 
1 1 1   -1    5   15 o  346.702   2.9836  1202.68   14.629  1198.74   29.209  1206.64   29.307  346.132   4.2193  347.271   4.2196 -1.138855 5.967183 
1 1 1   -1    5   16 o  573.680   4.7056  3296.73   38.175  3349.18   76.984  3245.14   75.725  578.205   6.6572  569.154   6.6524 9.051636 9.411289 
1 1 1   -1    5   17 f  345.592   3.0149  1195.36   14.731  1185.12   28.969  1205.95   29.970  344.091   4.2095  347.092   4.3174 -3.001434 6.029872 
1 1 1   -1    5   18 o  104.884   1.2976  107.065   1.8753  136.658   4.5466   86.289   3.1918  116.886   1.9449   92.883   1.7182 24.00312 2.595125 
1 1 1   -1    5   19 o  286.942   2.7273  818.411   10.944  895.407   24.545  756.458   19.750  299.007   4.1045  274.878   3.5925 24.12866 5.454592 
1 1 1   -1    5   20 o  144.341   1.6986  204.086   3.3933  171.080   5.8552  249.578   8.0701  130.760   2.2389  157.922   2.5551 -27.16194 3.397242 
1 1 1   -1    5   21 o  159.527   1.6582  251.449   3.6586  229.236   6.3683  281.441   8.5985  151.362   2.1036  167.691   2.5638 -16.32887 3.316386 
1 1 1   -1    5   22 o  281.201   2.5631  792.351   10.191  805.979   20.349  778.678   20.416  283.629   3.5872  278.773   3.6619 4.856140 5.126153 
1 1 1   -1    5   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    5   24 o   47.954   1.2587   22.912   0.8487   21.498   1.5729   24.570   1.8432   46.355   1.6966   49.554   1.8598 -3.199036 2.517370 
1 1 1   -1    5   25 o  161.528   1.6893  260.023   3.8425  295.022   8.2391  229.435   7.2008  171.667   2.3997  151.389   2.3782 20.27821 3.378567 
1 1 1   -1    5   26 o  153.686   1.6727  235.707   3.6196  251.471   7.7814  221.998   6.7676  158.467   2.4552  148.906   2.2724 9.560562 3.345451 
1 1 1   -1    5   27 o   17.672   2.8439   3.2579   0.6932   3.1457   1.3179   3.3823   1.4623   17.354   3.8934   17.990   4.1464 -0.6356888 5.687830 
1 1 1   -1    5   28 o  100.460   1.4838  101.343   2.1014  107.876   4.1318   94.581   4.2762  103.772   1.9908   97.148   2.2009 6.624031 2.967690 
1 1 1   -1    5   29 o  119.487   1.4262  143.335   2.4042  134.673   4.8722  151.772   4.7462  115.906   2.1018  123.068   1.9283 -7.162109 2.852332 
1 1 1   -1    5   30 o  113.205   1.4400  128.478   2.3044  132.587   4.7155  124.551   4.5066  114.972   2.0507  111.438   2.0220 3.534111 2.879939 
1 1 1   -1    5   31 o   86.476   1.2989   74.427   1.5657   80.938   3.5543   69.301   2.7986   89.810   1.9788   83.143   1.6830 6.666687 2.597717 
1 1 1   -1    5   32 o  120.428   1.5295  145.535   2.5980  140.332   4.9398  151.308   5.4804  118.182   2.0899  122.675   2.2337 -4.493584 3.058961 
1 1 1   -1    5   33 o   58.381   1.3245   34.059   1.0887   30.514   2.0306   38.157   2.3470   55.126   1.8418   61.636   1.9039 -6.509888 2.648963 
1 1 1   -1    5   34 o   47.784   1.4542   23.140   0.9700   25.111   1.8371   20.936   2.0552   49.985   1.8376   45.584   2.2543 4.401398 2.908354 
1 1 1   -1    5   35 o   86.336   1.3911   75.037   1.6959   68.880   3.2993   81.549   3.4898   82.685   1.9951   89.987   1.9391 -7.301750 2.782168 
1 1 1   -1    5   36 o   50.989   1.4369   26.300   1.0330   28.732   2.0705   23.879   2.0613   53.368   1.9399   48.610   2.1202 4.757423 2.873762 
1 1 1   -1    5   37 o   81.537   1.3323   67.322   1.5190   69.280   2.8262   65.046   3.2840   82.895   1.7047   80.178   2.0479 2.716911 2.664579 
1 1 1   -1    5   38 f   53.583   1.3132   29.058   0.9906   33.242   2.0429   25.120   1.9231   57.355   1.7809   49.812   1.9303 7.542355 2.626369 
1 1 1   -1    5   39 o   24.578   2.0168   6.3110   0.6875   7.2008   1.3148   5.3361   1.4408   26.510   2.4799   22.646   3.1811 3.864172 4.033514 
1 1 1   -1    5   40 o   62.187   1.3964   39.150   1.2203   35.454   2.2456   43.549   2.6726   59.034   1.9020   65.340   2.0452 -6.306190 2.792890 
1 1 1   -1    5   41 o   64.939   1.5220   42.782   1.3802   38.268   2.4668   48.516   3.1334   61.189   2.0157   68.689   2.2809 -7.500050 3.043943 
1 1 1   -1    5   42 o   25.635   3.1250   7.7444   1.0524   10.325   2.0337   4.9766   2.1811   31.091   3.2705   20.179   5.3260 10.91202 6.250006 
1 1 1   -1    5   43 f   16.088   3.4256   3.0411   0.8670   1.9907   1.6251   4.2424   1.8586   13.435   4.7859   18.741   4.9026 -5.305806 6.851281 
1 1 1   -1    5   44 o   15.852   4.5564   2.5611   1.5603   0.3133   2.5866   5.9781   3.9322   12.006   5.3376   19.698   7.3860 -7.692302 9.112839 
1 1 1   -1    6    1 o  150.745   1.3800  222.276   2.8795  183.454   4.9674  275.816   6.8506  135.432   1.8339  166.058   2.0627 -30.62524 2.760066 
1 1 1   -1    6    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    6    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    6    4 o  285.618   2.4934  811.605   10.007  893.988   21.903  742.302   18.426  298.877   3.6643  272.360   3.3826 26.51752 4.986888 
1 1 1   -1    6    5 o  366.992   4.3491  1348.64   22.543  1306.23   43.460  1394.35   46.839  361.021   6.0190  372.964   6.2793 -11.94308 8.698116 
1 1 1   -1    6    6 o  179.805   1.8034  321.133   4.5546  287.118   8.3558  361.888   10.012  169.415   2.4661  190.194   2.6319 -20.77930 3.606760 
1 1 1   -1    6    7 o  285.284   2.6361  814.476   10.635  809.149   21.264  819.806   21.277  284.350   3.7391  286.218   3.7169 -1.867584 5.272201 
1 1 1   -1    6    8 o  151.509   1.4702  229.512   3.1491  236.160   6.4235  223.119   6.1778  153.660   2.0902  149.358   2.0681 4.302444 2.940405 
1 1 1   -1    6    9 o  333.602   2.9570  1104.05   13.819  992.734   25.015  1241.43   30.874  314.987   3.9708  352.217   4.3828 -37.23038 5.914061 
1 1 1   -1    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    6   11 o  360.481   3.1050  1299.29   15.820  1356.30   32.489  1245.18   30.834  368.183   4.4121  352.780   4.3701 15.40378 6.210046 
1 1 1   -1    6   12 o  153.331   1.6094  234.586   3.4823  215.215   6.6417  255.937   7.3206  146.692   2.2638  159.969   2.2881 -13.27722 3.218744 
1 1 1   -1    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    6   15 o  328.246   2.9160  1078.02   13.536  1095.02   27.224  1061.20   26.920  330.820   4.1146  325.671   4.1330 5.148621 5.831963 
1 1 1   -1    6   16 o  164.673   1.7528  270.731   4.0736  257.169   7.7660  285.693   8.5678  160.345   2.4217  169.001   2.5348 -8.656372 3.505685 
1 1 1   -1    6   17 o  327.615   2.8728  1072.80   13.261  1044.70   25.074  1104.34   28.149  323.082   3.8804  332.149   4.2374 -9.067474 5.745665 
1 1 1   -1    6   18 o  126.363   1.4552  159.598   2.5967  163.722   5.3975  155.775   5.0043  127.934   2.1095  124.792   2.0050 3.141808 2.910346 
1 1 1   -1    6   19 f  407.949   3.5879  1664.92   20.656  1764.90   43.478  1574.44   39.352  419.570   5.1813  396.327   4.9646 23.24353 7.175852 
1 1 1   -1    6   20 o  190.727   2.1089  364.340   5.6839  379.069   11.330  349.510   11.406  194.602   2.9109  186.852   3.0522 7.750275 4.217782 
1 1 1   -1    6   21 o   86.240   1.2201   73.659   1.4714   65.827   2.6419   83.503   3.3208   81.120   1.6284   91.360   1.8174 -10.24059 2.440248 
1 1 1   -1    6   22 o  151.312   1.6270  226.486   3.4442  266.038   7.7691  194.989   6.1870  163.038   2.3826  139.587   2.2162 23.45038 3.253959 
1 1 1   -1    6   23 o  230.497   2.2857  531.828   7.4476  552.032   15.225  512.480   14.580  234.780   3.2424  226.215   3.2225 8.565002 4.571394 
1 1 1   -1    6   24 o  230.577   2.2200  532.252   7.2317  521.103   14.014  544.140   14.942  228.092   3.0721  233.062   3.2056 -4.970383 4.440037 
1 1 1   -1    6   25 o  127.271   1.4268  162.300   2.5587  157.974   5.3299  166.293   4.9213  125.633   2.1212  128.909   1.9088 -3.276245 2.853645 
1 1 1   -1    6   26 o  170.434   1.8023  290.531   4.3322  300.165   9.1361  281.844   8.2391  173.107   2.6389  167.760   2.4556 5.347336 3.604675 
1 1 1   -1    6   27 o   42.587   1.4100   17.988   0.8383   16.361   1.4991   20.051   1.9016   40.428   1.8541   44.747   2.1248 -4.319237 2.819998 
1 1 1   -1    6   28 o   97.136   1.3574   94.497   1.8643   92.946   3.6772   96.092   3.7816   96.328   1.9087   97.943   1.9305 -1.614639 2.714769 
1 1 1   -1    6   29 o  109.157   1.3191  119.003   2.0302  129.568   4.3192  109.633   3.8308  113.710   1.8992  104.605   1.8311 9.104652 2.638169 
1 1 1   -1    6   30 o  134.639   1.5999  181.080   3.0329  201.099   6.5403  163.768   5.6555  141.534   2.3105  127.743   2.2136 13.79019 3.199782 
1 1 1   -1    6   31 o   75.225   1.2057   56.752   1.2739   56.961   2.3900   56.512   2.7279   75.387   1.5852   75.063   1.8171 0.3240280 2.411341 
1 1 1   -1    6   32 o   63.280   1.2108   40.180   1.0827   37.927   2.1412   42.486   2.1903   61.482   1.7413   65.079   1.6828 -3.597443 2.421591 
1 1 1   -1    6   33 o   57.934   1.2133   33.596   0.9914   31.402   1.8770   36.053   2.1012   55.939   1.6777   59.929   1.7531 -3.990036 2.426527 
1 1 1   -1    6   34 o   18.800   3.0869   3.7734   0.7908   3.8554   1.3885   3.6649   1.8371   19.119   3.7655   18.480   4.8926 0.6386375 6.173804 
1 1 1   -1    6   35 o   48.912   1.3273   24.119   0.9155   25.024   1.7818   23.163   1.8831   49.873   1.7863   47.951   1.9636 1.921192 2.654538 
1 1 1   -1    6   36 o   53.448   1.3633   28.736   1.0163   27.964   1.8401   29.688   2.2702   52.691   1.7462   54.205   2.0941 -1.513882 2.726606 
1 1 1   -1    6   37 o   42.597   1.6680   18.302   0.9796   17.446   1.7111   19.449   2.2917   41.519   2.0606   43.676   2.6235 -2.157352 3.336040 
1 1 1   -1    6   38 o   56.327   1.4224   32.125   1.1302   31.365   2.1565   32.963   2.3747   55.654   1.9374   56.999   2.0831 -1.344280 2.844798 
1 1 1   -1    6   39 o   20.497   2.8117   4.7091   0.7803   3.1549   1.6497   6.1041   1.4807   16.744   4.7223   24.250   3.0530 -7.506287 5.623301 
1 1 1   -1    6   40 o   45.194   1.5942   20.890   1.0174   19.486   1.9538   22.416   2.1228   43.618   2.2396   46.769   2.2694 -3.150524 3.188449 
1 1 1   -1    6   41 o   39.256   2.0930   16.111   1.1391   15.729   2.0337   16.598   2.5897   38.930   2.6120   39.583   3.2712 -0.6532631 4.186093 
1 1 1   -1    6   42 o   44.489   1.9215   21.125   1.1530   23.458   2.0552   18.143   2.6266   47.720   2.1534   41.259   3.1830 6.461044 3.842994 
1 1 1   -1    6   43 o   36.996   1.9465   14.450   1.0153   13.320   2.0429   15.566   2.0183   35.466   2.8800   38.525   2.6195 -3.058952 3.893086 
1 1 1   -1    6   44 o   18.502   4.8525   4.9118   1.7126   5.3238   2.9614   4.3469   4.0612   19.401   6.4877   17.603   7.2178 1.797516 9.704974 
1 1 1   -1    7    1 o  183.779   1.6493  337.598   4.2822  347.775   8.8596  328.077   8.2882  186.457   2.3758  181.102   2.2883 5.355209 3.298577 
1 1 1   -1    7    2 o  270.016   3.2487  729.532   17.544  729.532   17.544  ?   ?   270.016   3.2487  ?   ?       ?      ? 
1 1 1   -1    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    7    4 o  279.515   2.9840  791.637   11.565  683.243   24.619  887.669   21.811  261.214   4.7124  297.817   3.6618 -36.60330 5.967921 
1 1 1   -1    7    5 o  167.956   1.6659  281.906   3.9517  291.625   8.2176  272.904   7.6124  170.740   2.4065  165.172   2.3044 5.568832 3.331856 
1 1 1   -1    7    6 f  125.471   1.3691  157.389   2.4174  156.180   4.5619  158.752   5.1425  124.961   1.8253  125.982   2.0410 -1.021515 2.738150 
1 1 1   -1    7    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    7   10 o  281.560   2.5014  790.585   9.9256  846.526   21.194  741.310   18.669  290.895   3.6428  272.224   3.4289 18.67154 5.002759 
1 1 1   -1    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    7   12 o  327.213   2.9915  1071.17   13.842  1066.84   27.485  1075.56   27.888  326.547   4.2085  327.878   4.2527 -1.331329 5.983045 
1 1 1   -1    7   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    7   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    7   15 o  286.579   2.5582  821.789   10.358  815.646   21.194  827.661   20.260  285.528   3.7113  287.630   3.5219 -2.101959 5.116382 
1 1 1   -1    7   16 o  140.840   1.3987  197.169   2.7589  213.719   6.1348  183.644   5.0135  146.176   2.0984  135.505   1.8499 10.67178 2.797432 
1 1 1   -1    7   17 o  211.777   1.9856  445.791   5.9122  390.310   10.930  511.159   12.878  197.518   2.7669  226.035   2.8486 -28.51627 3.971188 
1 1 1   -1    7   18 o  325.921   2.9994  1063.20   13.811  1080.78   28.480  1046.65   26.815  328.526   4.3346  323.316   4.1469 5.209595 5.998822 
1 1 1   -1    7   19 f  234.374   2.2374  547.407   7.3789  594.502   15.974  506.978   13.713  243.692   3.2776  225.056   3.0467 18.63577 4.474890 
1 1 1   -1    7   20 o  258.413   2.5723  667.951   9.3883  718.144   19.473  621.226   18.128  267.775   3.6362  249.051   3.6394 18.72395 5.144584 
1 1 1   -1    7   21 o  156.733   1.7108  245.470   3.7776  238.611   7.1332  253.191   8.0302  154.415   2.3097  159.051   2.5244 -4.636475 3.421630 
1 1 1   -1    7   22 o  245.483   2.2906  603.519   7.9428  605.454   16.361  601.694   15.437  245.854   3.3275  245.111   3.1489 0.7432861 4.581251 
1 1 1   -1    7   23 o  133.380   1.6484  177.981   3.0945  177.021   5.8491  179.061   6.5710  133.004   2.1988  133.757   2.4563 -0.7527924 3.296734 
1 1 1   -1    7   24 o  128.055   1.4636  164.107   2.6503  167.688   5.3299  160.564   5.2715  129.446   2.0587  126.665   2.0809 2.780518 2.927212 
1 1 1   -1    7   25 o  203.381   2.0683  414.056   5.9454  431.428   12.220  397.596   11.578  207.530   2.9443  199.231   2.9058 8.298752 4.136670 
1 1 1   -1    7   26 o  195.939   1.9793  384.734   5.4830  379.997   11.075  389.379   10.860  194.738   2.8435  197.139   2.7543 -2.401627 3.958690 
1 1 1   -1    7   27 o   93.478   1.4068   87.375   1.8539   84.984   3.5174   90.040   3.9199   92.132   1.9089   94.824   2.0669 -2.691727 2.813545 
1 1 1   -1    7   28 o  112.318   1.2894  126.343   2.0471  120.112   4.0366  132.753   4.1533  109.507   1.8431  115.130   1.8038 -5.622368 2.578856 
1 1 1   -1    7   29 o   32.656   1.9616   11.658   0.7994   16.902   1.5299   5.9197   1.6742   41.069   1.8625   24.243   3.4530 16.82587 3.923290 
1 1 1   -1    7   30 o  158.457   1.7198  252.340   3.8468  247.787   7.9196  256.641   7.4803  157.041   2.5215  159.874   2.3394 -2.833466 3.439626 
1 1 1   -1    7   31 o   74.664   1.2083   55.137   1.2442   50.236   2.1504   61.864   2.9522   70.803   1.5186   78.526   1.8798 -7.723526 2.416520 
1 1 1   -1    7   32 o   98.511   1.3769   97.333   1.9160   91.054   3.6987  104.082   3.9752   95.220   1.9422  101.802   1.9524 -6.582268 2.753892 
1 1 1   -1    7   33 o   78.809   1.2605   62.260   1.3952   60.881   2.5958   63.864   3.0167   77.887   1.6664   79.731   1.8918 -1.844276 2.521069 
1 1 1   -1    7   34 o   39.384   1.5214   15.381   0.8315   11.434   1.4776   20.460   1.9016   33.689   2.1930   45.078   2.1092 -11.38835 3.042710 
1 1 1   -1    7   35 o   33.887   1.5999   11.669   0.7587   9.6461   1.5053   13.726   1.5299   30.880   2.4373   36.894   2.0733 -6.014111 3.199879 
1 1 1   -1    7   36 o   71.725   1.3349   51.586   1.3466   57.800   2.9307   46.304   2.4914   75.682   1.9362   67.769   1.8381 7.912460 2.669762 
1 1 1   -1    7   37 o   11.246   3.2754   0.5658   0.8275   0.4762   1.4838   0.6789   1.8708   10.575   4.3538   11.917   4.8947 -1.342051 6.550845 
1 1 1   -1    7   38 o   57.217   1.5932   33.279   1.2876   35.780   2.6511   30.917   2.5037   59.313   2.2349   55.120   2.2711 4.192993 3.186310 
1 1 1   -1    7   39 o   29.807   2.2393   9.2896   0.9303   8.8535   2.0214   9.6614   1.7234   29.032   3.4813   30.582   2.8176 -1.549852 4.478641 
1 1 1   -1    7   40 o   43.621   1.9565   20.379   1.1397   12.988   2.2825   27.749   2.2764   35.159   3.2460   52.082   2.1853 -16.92357 3.913063 
1 1 1   -1    7   41 o   30.453   2.3587   9.8053   1.0082   8.1131   1.8770   11.769   2.1780   27.594   3.4011   33.312   3.2691 -5.718306 4.717495 
1 1 1   -1    7   42 o   51.154   1.6504   27.114   1.1879   27.027   2.2456   27.212   2.5221   51.172   2.1942   51.137   2.4660 0.3493881E-01 3.300891 
1 1 1   -1    7   43 o   54.508   1.5679   30.759   1.2041   26.905   2.3224   34.910   2.5006   50.908   2.2810   58.107   2.1517 -7.199150 3.135738 
1 1 1   -1    7   44 o   15.609   4.5149   2.8405   1.5707   3.0597   2.6419   2.5190   3.8738   15.641   6.0019   15.577   6.7465 0.6427288E-01 9.029829 
1 1 1   -1    8    1 o  197.367   1.7531  386.931   4.8538  352.112   8.8566  429.152   10.740  187.615   2.3603  207.118   2.5926 -19.50290 3.506116 
1 1 1   -1    8    2 o  123.998   1.3069  157.135   2.2206  186.366   4.1994  124.333   4.7124  136.506   1.5382  111.490   2.1134 25.01645 2.613896 
1 1 1   -1    8    3 f  210.215   1.9356  435.070   5.6496  378.986   9.8734  510.087   13.207  194.638   2.5364  225.792   2.9245 -31.15474 3.871135 
1 1 1   -1    8    4 o  429.488   7.3090   0.0000   0.0000  ?   ?   1850.53   62.782  ?   ?   429.488   7.3090      ?      ? 
1 1 1   -1    8    5 f  292.301   2.5859  853.643   10.674  912.813   22.269  799.174   20.499  302.011   3.6868  282.591   3.6271 19.42029 5.171834 
1 1 1   -1    8    6 o  367.086   3.1667  1347.61   16.395  1319.19   31.264  1378.96   34.474  363.034   4.3059  371.138   4.6444 -8.104584 6.333307 
1 1 1   -1    8    7 o  339.868   2.9627  1151.02   14.182  1263.66   30.499  1053.13   26.508  355.336   4.2915  324.401   4.0857 30.93567 5.925411 
1 1 1   -1    8    8 o  294.504   2.6706  867.346   11.106  881.089   23.058  854.578   21.424  296.749   3.8852  292.259   3.6653 4.489685 5.341220 
1 1 1   -1    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    8   10 o  390.851   4.1177  1528.19   21.651  1524.26   36.609  1533.89   52.992  390.299   4.6899  391.402   6.7695 -1.102936 8.235352 
1 1 1   -1    8   11 o  453.484   7.6057  2059.60   68.982  2059.60   68.982  ?   ?   453.484   7.6057  ?   ?       ?      ? 
1 1 1   -1    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    8   13 o  185.905   1.8612  345.781   4.8910  353.102   9.6952  338.328   9.8703  187.892   2.5800  183.918   2.6833 3.973953 3.722461 
1 1 1   -1    8   14 o  558.971   5.7126  3136.91   43.172  3167.60   73.882  3093.78  103.864  562.451   6.5678  555.491   9.3489 6.959961 11.42530 
1 1 1   -1    8   15 o  219.083   2.1227  479.942   6.5738  491.765   13.452  468.642   12.856  221.720   3.0336  216.446   2.9699 5.273895 4.245339 
1 1 1   -1    8   16 o  412.691   3.5406  1705.08   20.661  1685.79   40.787  1724.87   41.871  410.330   4.9700  415.052   5.0441 -4.721405 7.081248 
1 1 1   -1    8   17 o  402.796   3.4954  1624.80   19.910  1643.98   40.102  1605.88   39.543  405.156   4.9489  400.435   4.9375 4.721191 6.990748 
1 1 1   -1    8   18 o  168.927   1.8436  285.587   4.3883  284.089   9.2160  286.949   8.3773  168.500   2.7347  169.355   2.4733 -0.8551178 3.687266 
1 1 1   -1    8   19 o  244.975   2.3788  599.750   8.2072  621.401   17.504  580.638   15.452  249.116   3.5133  240.833   3.2081 8.283096 4.757599 
1 1 1   -1    8   20 o  233.930   2.3992  547.147   7.9263  585.148   16.509  512.053   15.246  241.728   3.4148  226.131   3.3711 15.59747 4.798450 
1 1 1   -1    8   21 o   34.062   1.6751   13.316   0.6534   21.086   1.2595   4.9398   1.3578   45.914   1.3716   22.211   3.0566 23.70250 3.350258 
1 1 1   -1    8   22 o  161.753   1.7159  261.853   3.9229  275.650   7.9595  248.445   7.7353  165.955   2.3981  157.550   2.4549 8.405548 3.431805 
1 1 1   -1    8   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    8   24 o  159.632   1.6425  254.931   3.7041  260.496   7.6523  249.710   7.1793  161.316   2.3718  157.948   2.2727 3.368301 3.284915 
1 1 1   -1    8   25 o  152.801   1.6913  232.994   3.6441  256.045   7.7384  212.478   6.8874  159.919   2.4195  145.683   2.3638 14.23538 3.382537 
1 1 1   -1    8   26 o  132.000   1.5407  174.427   2.8757  179.294   5.8276  169.685   5.6771  133.818   2.1774  130.182   2.1804 3.635559 3.081468 
1 1 1   -1    8   27 o   39.456   1.8707   15.637   1.0364   15.127   2.1995   16.091   1.9599   38.839   2.8316   40.073   2.4455 -1.233223 3.741429 
1 1 1   -1    8   28 o  104.399   1.3607  108.908   2.0043  118.124   4.2301  100.608   3.8093  108.584   1.9479  100.215   1.9006 8.369308 2.721452 
1 1 1   -1    8   29 o  129.668   1.6065  168.651   2.9444  177.260   5.9935  160.337   5.7876  132.923   2.2545  126.413   2.2892 6.510818 3.212951 
1 1 1   -1    8   30 o   83.698   1.2497   70.198   1.4777   75.218   3.0228   65.397   2.8907   86.627   1.7448   80.769   1.7895 5.858063 2.499313 
1 1 1   -1    8   31 o   79.919   1.1732   63.531   1.3111   58.365   2.3624   69.974   2.9460   76.311   1.5479   83.528   1.7635 -7.217316 2.346448 
1 1 1   -1    8   32 o   26.474   1.8588   7.0564   0.6874   6.9827   1.2564   7.1455   1.5176   26.339   2.3851   26.608   2.8517 -0.2685375 3.717654 
1 1 1   -1    8   33 o   62.436   1.3759   39.229   1.2118   35.561   2.3992   42.971   2.4484   59.473   2.0171   65.400   1.8718 -5.927425 2.751809 
1 1 1   -1    8   34 o   40.535   1.7168   16.730   0.9714   19.562   1.9261   13.849   1.9599   44.062   2.1857   37.008   2.6480 7.054543 3.433536 
1 1 1   -1    8   35 o   35.133   1.5057   12.340   0.7411   15.013   1.6404   10.138   1.3517   38.572   2.1265   31.695   2.1323 6.876444 3.011440 
1 1 1   -1    8   36 o   56.258   1.3370   31.577   1.0525   36.910   2.3716   27.322   1.8924   60.461   1.9612   52.055   1.8177 8.406799 2.674012 
1 1 1   -1    8   37 o   13.994   3.5467   1.8621   0.8961   2.1780   1.7725   1.5391   1.8125   14.640   5.0191   13.347   5.0126 1.293360 7.093458 
1 1 1   -1    8   38 o   48.634   1.7417   24.087   1.1949   21.860   2.2733   26.554   2.5190   46.273   2.4564   50.994   2.4699 -4.720901 3.483410 
1 1 1   -1    8   39 o   20.886   2.9723   4.7467   0.8619   3.6065   1.6097   6.0611   1.8555   17.904   4.4977   23.868   3.8870 -5.963989 5.944595 
1 1 1   -1    8   40 o   32.311   1.9619   10.930   0.8824   12.546   1.7142   9.2160   1.8186   34.922   2.4543   29.701   3.0616 5.221165 3.923865 
1 1 1   -1    8   41 o   13.221   3.3712   1.5654   0.8475   0.3011   1.5268   3.1427   1.9046   10.099   4.3008   16.343   5.1926 -6.243934 6.742409 
1 1 1   -1    8   42 o   27.425   2.1992   8.0212   0.8513   7.9473   1.6404   8.1009   1.7695   27.354   2.9986   27.495   3.2178 -0.1414757 4.398328 
1 1 1   -1    8   43 o   13.145   3.3678   1.2921   0.9836  -1.3332   2.2702   3.2993   1.7357   9.8504   4.6127   16.440   4.9083 -6.589120 6.735571 
1 1 1   -1    8   44 o   28.274   4.0045   10.419   1.3849   10.949   2.1719   9.4863   3.8216   31.537   3.4434   25.011   7.2311 6.526127 8.009086 
1 1 1   -1    9    1 o  265.741   2.3560  699.756   8.7645  798.093   19.679  620.792   15.802  282.401   3.4843  249.081   3.1721 33.32034 4.711955 
1 1 1   -1    9    2 o  301.792   3.0756  904.144   12.568  867.719   21.221  957.047   30.821  294.455   3.6035  309.129   4.9852 -14.67435 6.151198 
1 1 1   -1    9    3 o  164.452   1.6747  275.077   3.7212  299.277   6.5495  243.238   8.6170  172.978   1.8932  155.925   2.7632 17.05243 3.349499 
1 1 1   -1    9    4 o  458.072   7.7482   0.0000   0.0000  ?   ?   2105.45   70.985  ?   ?   458.072   7.7482      ?      ? 
1 1 1   -1    9    5 o   23.442   1.0615   0.0000   0.0000  ?   ?    5.4958   0.4977  ?   ?    23.442   1.0615      ?      ? 
1 1 1   -1    9    6 o  478.767   5.7331  2290.97   38.677  2476.21   82.766  2128.48   72.607  496.831   8.3294  460.703   7.8800 36.12766 11.46615 
1 1 1   -1    9    7 o  296.668   2.6946  880.508   11.297  875.793   22.051  885.460   23.163  295.858   3.7266  297.479   3.8932 -1.621094 5.389285 
1 1 1   -1    9    8 o  298.590   2.6589  864.598   10.838  1086.90   27.086  716.322   18.066  329.589   4.1090  267.591   3.3757 61.99750 5.317876 
1 1 1   -1    9    9 o  549.341   8.9704   0.0000   0.0000  ?   ?   3024.80   98.556  ?   ?   549.341   8.9704      ?      ? 
1 1 1   -1    9   10 o  218.658   2.1601  474.911   6.6379  419.254   12.220  541.089   14.531  204.733   2.9845  232.583   3.1237 -27.85043 4.320281 
1 1 1   -1    9   11 o  679.957   10.771   0.0000   0.0000  ?   ?   4637.67  146.473  ?   ?   679.957   10.771      ?      ? 
1 1 1   -1    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    9   14 o  282.819   3.2028  804.343   12.514  833.599   22.545  767.843   28.127  288.652   3.9053  276.987   5.0774 11.66461 6.405531 
1 1 1   -1    9   15 o  238.632   2.2925  569.722   7.7355  572.574   15.342  566.820   15.603  239.235   3.2064  238.028   3.2775 1.207321 4.585060 
1 1 1   -1    9   16 o  312.317   2.7797  972.431   12.213  913.259   22.705  1041.31   26.428  302.087   3.7580  322.547   4.0968 -20.46014 5.559397 
1 1 1   -1    9   17 o  156.403   1.7075  244.722   3.7755  245.434   7.4465  243.990   7.6585  156.635   2.3770  156.171   2.4520 0.4632416 3.415019 
1 1 1   -1    9   18 o  231.975   2.2755  537.425   7.4354  561.217   15.870  516.452   13.990  236.786   3.3511  227.163   3.0793 9.622711 4.551022 
1 1 1   -1    9   19 o   23.723   1.5224   5.3676   0.4784   3.0044   0.7834   9.0747   1.2288   17.328   2.2603   30.117   2.0400 -12.78894 3.044802 
1 1 1   -1    9   20 o  134.202   1.6963  180.391   3.2077  203.170   6.5710  158.666   6.2669  142.490   2.3058  125.914   2.4886 16.57644 3.392566 
1 1 1   -1    9   21 o  114.184   1.3941  130.519   2.2486  133.189   4.4114  127.743   4.5865  115.378   1.9117  112.990   2.0296 2.387497 2.788176 
1 1 1   -1    9   22 o  188.746   1.9853  356.663   5.2988  356.373   10.506  356.957   10.691  188.670   2.7843  188.821   2.8309 -0.1508026 3.970646 
1 1 1   -1    9   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    9   24 o  116.166   1.3879  134.743   2.2756  125.196   4.3407  145.262   4.7831  111.852   1.9404  120.481   1.9850 -8.628792 2.775858 
1 1 1   -1    9   25 o  169.132   1.8290  285.835   4.3592  273.872   8.2207  299.342   9.2805  165.382   2.4854  172.883   2.6840 -7.500458 3.658018 
1 1 1   -1    9   26 o  149.796   1.7015  223.609   3.5869  246.826   7.7691  203.698   6.6632  156.976   2.4746  142.617   2.3360 14.35912 3.403057 
1 1 1   -1    9   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    9   28 o   17.964   2.4094   3.5217   0.5756   4.8261   1.0691   1.9999   1.2472   21.935   2.4368   13.993   4.1572 7.942843 4.818795 
1 1 1   -1    9   29 o   61.621   1.2377   37.928   1.0741   35.767   2.0122   40.403   2.3040   59.749   1.6839   63.493   1.8144 -3.744186 2.475345 
1 1 1   -1    9   30 o  135.416   1.5729  184.109   3.0119  183.601   6.0764  184.609   5.9720  135.226   2.2468  135.607   2.2019 -0.3813782 3.145870 
1 1 1   -1    9   31 o   42.216   1.3005   17.918   0.7733   15.858   1.5299   20.023   1.5636   39.750   1.9243   44.681   1.7498 -4.930752 2.600931 
1 1 1   -1    9   32 o   82.037   1.3885   67.447   1.5914   65.950   2.9000   69.267   3.5267   81.061   1.7887   83.013   2.1241 -1.951988 2.776981 
1 1 1   -1    9   33 o   67.740   1.3369   45.994   1.2685   47.582   2.7863   44.667   2.3286   68.787   2.0253   66.694   1.7457 2.092606 2.673843 
1 1 1   -1    9   34 o   83.524   1.2808   70.118   1.5121   71.344   3.0996   68.951   2.9522   84.230   1.8400   82.819   1.7823 1.410454 2.561685 
1 1 1   -1    9   35 o   40.856   1.7072   17.309   0.9105   18.881   1.5329   15.010   2.2426   43.310   1.7697   38.402   2.9199 4.908443 3.414311 
1 1 1   -1    9   36 o   75.322   1.3796   57.216   1.4668   54.854   2.8047   59.806   3.0751   73.713   1.9025   76.931   1.9986 -3.217896 2.759293 
1 1 1   -1    9   37 f   32.439   1.8973   10.772   0.8678   11.594   1.7234   9.9379   1.7480   33.720   2.5555   31.158   2.8050 2.562105 3.794555 
1 1 1   -1    9   38 o   7.3892   2.4385  -1.1308   0.6336  -0.9277   1.2595  -1.3363   1.2749   7.6010   3.5136   7.1775   3.3823 0.4234462 4.877069 
1 1 1   -1    9   39 o   37.951   1.5627   14.599   0.8300   11.655   1.5268   18.106   1.8186   33.771   2.2605   42.132   2.1583 -8.361053 3.125386 
1 1 1   -1    9   40 o   30.682   2.3829   9.9583   0.9660   10.135   1.6128   9.6952   2.4084   31.348   2.5724   30.015   4.0120 1.332539 4.765889 
1 1 1   -1    9   41 o   52.635   1.7074   28.867   1.2495   26.259   2.6880   31.132   2.3347   50.197   2.6774   55.073   2.1196 -4.875908 3.414894 
1 1 1   -1    9   42 o   32.903   2.0706   11.451   0.9548   11.999   2.0951   10.992   1.7541   33.491   3.1279   32.315   2.7140 1.175465 4.141210 
1 1 1   -1    9   43 o   65.109   1.9403   44.856   1.7830   45.266   3.7079   44.476   3.4345   65.267   2.8406   64.951   2.6439 0.3152161 3.880599 
1 1 1   -1    9   44 o   25.433   4.8750   9.1435   1.7245   6.7922   2.8416   12.773   4.3868   22.116   6.1851   28.750   7.5371 -6.634541 9.750032 
1 1 1   -1   10    1 o  192.249   1.7295  368.995   4.6931  348.177   8.9549  391.919   9.8611  186.564   2.4000  197.934   2.4910 -11.36998 3.459034 
1 1 1   -1   10    2 o  282.637   2.8662  777.803   9.8008  733.123   14.604  868.967   29.798  270.706   2.6974  294.567   5.0580 -23.86099 5.732319 
1 1 1   -1   10    3 o  399.052   4.8738  1594.50   38.898  1594.50   38.898  ?   ?   399.052   4.8738  ?   ?       ?      ? 
1 1 1   -1   10    4 o  351.715   4.3267  1228.51   21.279  1116.28   38.280  1368.96   47.911  333.830   5.7335  369.601   6.4814 -35.77066 8.653428 
1 1 1   -1   10    5 o  498.905   8.0026  2496.33   79.850  2496.33   79.850  ?   ?   498.905   8.0026  ?   ?       ?      ? 
1 1 1   -1   10    6 o  221.243   2.0246  472.397   6.1015  612.768   15.403  380.319   10.104  247.494   3.1118  194.992   2.5908 52.50208 4.049155 
1 1 1   -1   10    7 o  141.722   1.4289  196.787   2.7965  235.681   6.6908  168.859   4.8046  153.506   2.1793  129.938   1.8488 23.56844 2.857894 
1 1 1   -1   10    8 o  339.834   2.9272  1153.71   14.046  1214.40   29.353  1098.01   26.935  348.389   4.2127  331.280   4.0653 17.10919 5.854361 
1 1 1   -1   10    9 o  193.826   2.2520  378.864   6.1004  424.777   11.809  329.797   12.620  206.078   2.8651  181.573   3.4751 24.50490 4.503925 
1 1 1   -1   10   10 o  278.012   2.4705  767.443   9.6381  692.007   17.596  858.802   21.310  263.022   3.3450  293.002   3.6366 -29.98059 4.941050 
1 1 1   -1   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   10   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   10   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   10   14 o  216.038   2.0094  467.056   6.1355  449.458   12.297  484.580   12.245  211.974   2.9006  220.103   2.7817 -8.128967 4.018872 
1 1 1   -1   10   15 o  189.757   1.7771  360.171   4.7682  369.737   9.6092  350.748   9.4648  192.258   2.4990  187.256   2.5272 5.002426 3.554178 
1 1 1   -1   10   16 o  313.296   2.8850  974.731   12.634  897.137   22.742  1071.72   28.425  299.399   3.7979  327.194   4.3438 -27.79514 5.769995 
1 1 1   -1   10   17 o  449.366   3.8387  2011.99   24.218  2193.18   53.207  1860.62   44.452  467.784   5.6871  430.948   5.1574 36.83636 7.677411 
1 1 1   -1   10   18 o  138.502   1.4754  191.836   2.8859  194.215   5.9750  189.613   5.5818  139.331   2.1442  137.673   2.0272 1.657410 2.950780 
1 1 1   -1   10   19 o   84.171   1.1187   70.842   1.3292   77.783   2.7341   64.275   2.5866   88.183   1.5502   80.160   1.6134 8.022530 2.237482 
1 1 1   -1   10   20 o   48.058   1.0800   23.113   0.7331   22.653   1.4961   23.556   1.4377   47.587   1.5719   48.528   1.4813 -0.9402504 2.159905 
1 1 1   -1   10   21 o  162.947   1.7755  265.018   4.0760  302.036   8.6200  231.813   7.7322  173.713   2.4811  152.182   2.5405 21.53130 3.551029 
1 1 1   -1   10   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   10   23 o  161.848   1.8093  262.243   4.1344  262.763   8.0087  261.688   8.5463  162.019   2.4715  161.676   2.6430 0.3433380 3.618573 
1 1 1   -1   10   24 o   29.050   1.5448   8.5586   0.6221   10.506   1.2442   6.6109   1.2442   32.402   1.9199   25.697   2.4208 6.704533 3.089685 
1 1 1   -1   10   25 o  176.372   1.7906  311.573   4.4648  316.155   8.8566  306.914   9.0040  177.684   2.4922  175.060   2.5717 2.623825 3.581176 
1 1 1   -1   10   26 o   20.353   3.0338   4.3230   0.8456   4.5803   1.6865   4.0643   1.6957   20.989   4.1658   19.716   4.4115 1.272251 6.067511 
1 1 1   -1   10   27 o  131.910   1.8649  176.129   3.3950  188.725   6.1870  160.813   7.5233  137.236   2.2542  126.585   2.9716 10.65054 3.729865 
1 1 1   -1   10   28 o   52.413   1.1129   27.473   0.8197   32.493   1.7265   22.936   1.5606   56.968   1.5153   47.858   1.6304 9.110207 2.225855 
1 1 1   -1   10   29 o   40.579   1.4067   16.571   0.8020   17.581   1.5421   15.477   1.6712   41.880   1.8411   39.278   2.1273 2.601814 2.813435 
1 1 1   -1   10   30 f   57.915   1.3508   33.452   1.0961   31.276   1.9968   36.099   2.4299   55.850   1.7876   59.979   2.0257 -4.129181 2.701657 
1 1 1   -1   10   31 o   30.232   1.7385   9.1189   0.7355   8.2944   1.3271   10.144   1.6497   28.723   2.3102   31.741   2.5986 -3.018515 3.477037 
1 1 1   -1   10   32 o   13.527   3.0733   1.7509   0.7039   0.8694   1.4991   2.5313   1.3271   11.561   4.5026   15.493   4.1844 -3.932019 6.146699 
1 1 1   -1   10   33 o   26.627   2.0472   6.9635   0.7400   4.4267   1.2595   10.577   1.7940   20.907   3.0122   32.347   2.7731 -11.44075 4.094337 
1 1 1   -1   10   34 o   23.553   1.9973   5.6392   0.6626   6.0764   1.3056   5.1886   1.3455   24.500   2.6645   22.605   2.9761 1.894485 3.994618 
1 1 1   -1   10   35 o   19.019   2.8847   3.8672   0.7488   3.6280   1.3885   4.1472   1.6251   18.416   3.8904   19.622   4.2604 -1.206034 5.769421 
1 1 1   -1   10   36 o   59.993   1.4010   36.340   1.1779   35.890   2.1780   36.870   2.5651   59.637   1.8261   60.349   2.1252 -0.7120361 2.802009 
1 1 1   -1   10   37 o   39.051   1.7270   15.447   0.9425   14.595   1.7050   16.500   2.1074   37.908   2.2488   40.194   2.6215 -2.286530 3.453915 
1 1 1   -1   10   38 o   65.242   1.5145   43.006   1.3848   34.864   2.5620   52.583   3.0136   58.539   2.1883   71.944   2.0944 -13.40462 3.029087 
1 1 1   -1   10   39 o   29.463   2.1506   9.0458   0.8468   8.9457   2.0797   9.1146   1.4285   29.108   3.5724   29.819   2.3953 -0.7105751 4.301125 
1 1 1   -1   10   40 o   12.866   3.4682   0.7973   1.0029   3.0720   2.0675  -1.3455   1.9476   16.426   5.4208   9.3064   4.3277 7.119675 6.936398 
1 1 1   -1   10   41 o   16.858   2.4822   2.6987   0.7468   7.0103   1.7080  -0.6513   1.3271   25.643   3.3304   8.0724   3.6815 17.57059 4.964388 
1 1 1   -1   10   42 o   18.313   3.1671   3.9751   0.8201   4.6909   1.6620   3.2778   1.6189   20.088   4.2654   16.538   4.6827 3.550911 6.334120 
1 1 1   -1   10   43 o   31.267   2.2698   10.825   0.9360   12.184   1.6343   9.0040   2.1903   34.144   2.3932   28.391   3.8575 5.753256 4.539565 
1 1 1   -1   10   44 o   25.594   4.3723   8.6716   1.4366   7.7414   2.1811   10.466   4.2086   25.823   4.2232   25.365   7.6572 0.4583492 8.744559 
1 1 1   -1   11    1 o  383.448   3.9116  1461.78   20.258  1535.10   49.849  1411.58   34.127  391.389   6.3683  375.508   4.5441 15.88113 7.823259 
1 1 1   -1   11    2 o  320.348   3.1732  1014.51   12.755  982.440   19.731  1073.14   36.074  313.361   3.1484  327.336   5.5103 -13.97568 6.346313 
1 1 1   -1   11    3 o  104.609   1.1699  111.347   1.6893  134.652   3.2963   86.848   3.4652  116.034   1.4204   93.185   1.8593 22.84915 2.339780 
1 1 1   -1   11    4 o  285.368   2.5100  812.624   10.100  866.847   21.449  764.365   19.089  294.337   3.6436  276.399   3.4532 17.93768 5.019990 
1 1 1   -1   11    5 o  296.236   2.6389  869.909   10.948  986.855   24.521  775.584   19.778  314.048   3.9040  278.424   3.5517 35.62421 5.277830 
1 1 1   -1   11    6 o  341.376   2.9704  1161.58   14.287  1268.51   30.609  1067.99   26.794  356.047   4.2985  326.705   4.1006 29.34207 5.940742 
1 1 1   -1   11    7 o  279.022   2.5114  778.190   9.8942  798.535   20.598  759.382   19.040  282.526   3.6453  275.518   3.4554 7.007477 5.022709 
1 1 1   -1   11    8 o  112.054   1.2471  116.947   1.8141   90.649   2.7832  166.177   5.2101   95.207   1.4617  128.902   2.0210 -33.69547 2.494145 
1 1 1   -1   11    9 o  328.366   2.8703  1077.25   13.304  1120.04   27.869  1038.16   25.455  334.594   4.1646  322.139   3.9509 12.45496 5.740510 
1 1 1   -1   11   10 o  320.186   2.8590  1024.11   12.929  1093.58   26.911  959.882   24.883  330.620   4.0697  309.753   4.0166 20.86646 5.718040 
1 1 1   -1   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   11   12 f  393.556   4.9040  1539.03   27.024  1702.07   60.377  1406.93   48.918  412.247   7.3229  374.864   6.5248 37.38312 9.808079 
1 1 1   -1   11   13 o  332.545   3.6817  1107.93   16.520  1113.31   28.133  1100.28   40.022  333.571   4.2170  331.519   6.0362 2.052704 7.363305 
1 1 1   -1   11   14 o  170.566   1.7629  284.614   4.1262  338.116   10.061  247.416   6.9949  183.853   2.7361  157.280   2.2237 26.57349 3.525787 
1 1 1   -1   11   15 o  254.411   2.2596  647.209   8.1253  677.907   16.653  617.960   15.867  260.299   3.1989  248.524   3.1922 11.77515 4.519195 
1 1 1   -1   11   16 o  190.260   1.8708  360.394   4.9945  338.589   9.1668  386.494   10.973  183.973   2.4914  196.548   2.7915 -12.57465 3.741549 
1 1 1   -1   11   17 o   87.376   1.1659   75.674   1.4266   67.814   2.5774   85.417   3.1949   82.342   1.5651   92.411   1.7286 -10.06892 2.331866 
1 1 1   -1   11   18 o   15.815   2.3648   2.5990   0.5097   2.6204   0.9523   2.5743   1.0967   15.909   3.1037   15.722   3.5687 0.1874371 4.729596 
1 1 1   -1   11   19 o  219.648   3.1539   0.0000   0.0000  ?   ?   483.016   13.855  ?   ?   219.648   3.1539      ?      ? 
1 1 1   -1   11   20 o   44.785   1.1724   19.931   0.7381   17.695   1.3609   22.582   1.6128   42.058   1.6179   47.512   1.6973 -5.453903 2.344846 
1 1 1   -1   11   21 o  125.796   1.4808  157.484   2.6030  148.977   4.7063  168.014   5.8245  122.022   1.9285  129.571   2.2476 -7.549042 2.961547 
1 1 1   -1   11   22 o  140.160   1.7371  197.233   3.4203  207.191   6.5403  186.317   7.1700  143.889   2.2727  136.432   2.6277 7.457397 3.474180 
1 1 1   -1   11   23 o  117.566   1.4448  138.253   2.4012  133.322   4.7002  143.404   4.9091  115.424   2.0360  119.708   2.0504 -4.284248 2.889595 
1 1 1   -1   11   24 o  214.716   2.0690  460.597   6.2574  485.117   13.382  439.059   11.753  220.056   3.0405  209.377   2.8068 10.67905 4.137950 
1 1 1   -1   11   25 o   55.113   1.0874   30.383   0.8435   30.247   1.5944   30.536   1.7910   54.983   1.4499   55.242   1.6210 -0.2583885 2.174820 
1 1 1   -1   11   26 o   83.812   1.4060   69.314   1.6431   82.191   3.7755   59.391   2.9092   90.600   2.0836   77.024   1.8885 13.57603 2.812075 
1 1 1   -1   11   27 o   71.406   1.1985   50.855   1.2060   46.492   2.2641   55.827   2.5805   68.143   1.6613   74.669   1.7280 -6.525291 2.396997 
1 1 1   -1   11   28 o   64.062   1.2595   41.508   1.1240   46.295   2.1443   36.234   2.3624   67.994   1.5768   60.131   1.9643 7.862896 2.518921 
1 1 1   -1   11   29 o  175.672   1.8722  310.170   4.6510  313.934   9.2959  306.401   9.3082  176.744   2.6298  174.599   2.6656 2.145096 3.744450 
1 1 1   -1   11   30 o  118.701   1.5038  141.579   2.5202  137.217   5.1517  145.757   4.9336  116.892   2.2036  120.510   2.0470 -3.617538 3.007672 
1 1 1   -1   11   31 o   71.462   1.2872   51.161   1.2970   45.343   2.4852   57.511   2.7126   67.216   1.8487   75.708   1.7915 -8.491951 2.574313 
1 1 1   -1   11   32 o   44.307   1.3999   19.671   0.8698   23.854   1.8555   15.981   1.6374   48.737   1.9036   39.877   2.0530 8.859959 2.799708 
1 1 1   -1   11   33 o   47.368   1.3571   22.635   0.8981   23.492   1.6712   21.639   1.9415   48.364   1.7277   46.371   2.0934 1.992592 2.714294 
1 1 1   -1   11   34 f  116.779   1.5488  137.384   2.5548  146.061   5.3023  129.316   4.9306  120.327   2.2033  113.231   2.1772 7.095863 3.097516 
1 1 1   -1   11   35 o   25.301   2.6909   6.7259   0.9315   5.6617   1.8493   7.8059   1.8770   23.023   4.1695   27.580   3.4029 -4.556330 5.381824 
1 1 1   -1   11   36 o   55.184   1.3387   30.699   1.0403   29.679   1.9569   31.857   2.2211   54.232   1.8042   56.135   1.9783 -1.903538 2.677444 
1 1 1   -1   11   37 o   24.042   2.8934   6.1541   0.9272   6.0457   1.6128   6.3007   2.1811   24.163   3.3373   23.920   4.7274 0.2429619 5.786717 
1 1 1   -1   11   38 o   57.208   1.4765   33.309   1.1911   30.056   2.3593   36.624   2.4054   54.346   2.1706   60.069   2.0022 -5.722469 2.953012 
1 1 1   -1   11   39 o   29.339   2.1413   9.0500   0.8651   6.4666   1.6681   11.833   1.7971   24.808   3.3620   33.869   2.6530 -9.060812 4.282698 
1 1 1   -1   11   40 o   50.863   1.6200   26.521   1.1503   26.358   2.1043   26.717   2.5375   50.808   2.0709   50.919   2.4917 -0.1107903 3.239905 
1 1 1   -1   11   41 o   32.901   2.1525   11.417   0.9994   11.065   1.9108   11.803   2.0951   32.425   2.9465   33.376   3.1386 -0.9509773 4.304952 
1 1 1   -1   11   42 o   28.050   2.2966   8.4262   0.9082   7.7660   1.7111   9.1730   1.9354   26.924   3.1776   29.175   3.3168 -2.250731 4.593278 
1 1 1   -1   11   43 o   25.375   3.1636   7.5973   1.0904   6.1041   2.2088   9.0532   2.1535   22.227   5.0778   28.524   3.7749 -6.296900 6.327197 
1 1 1   -1   12    1 o   91.510   0.9413   83.683   1.2171   89.023   2.5037   78.631   2.3685   94.349   1.3268   88.671   1.3356 5.678001 1.882606 
1 1 1   -1   12    2 o  301.360   2.9361  920.971   11.496  961.876   18.884  857.315   29.387  310.079   3.0450  292.641   5.0210 17.43887 5.872121 
1 1 1   -1   12    3 o  396.967   4.7976  1577.31   38.090  1577.31   38.090  ?   ?   396.967   4.7976  ?   ?       ?      ? 
1 1 1   -1   12    4 o  451.863   5.4361  2044.06   49.127  2044.06   49.127  ?   ?   451.863   5.4361  ?   ?       ?      ? 
1 1 1   -1   12    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   12    6 o  338.277   2.9382  1144.79   14.052  1135.97   27.648  1153.92   28.576  336.953   4.1026  339.600   4.2073 -2.647125 5.876451 
1 1 1   -1   12    7 o  112.484   1.2037  126.190   1.9073  119.912   3.5819  133.340   4.0796  109.500   1.6356  115.468   1.7666 -5.967491 2.407462 
1 1 1   -1   12    8 o  297.490   2.6275  885.326   11.053  885.350   22.263  885.304   21.952  297.493   3.7417  297.487   3.6897 0.6195068E-02 5.254918 
1 1 1   -1   12    9 o  280.918   2.4847  778.926   9.7412  914.217   22.272  673.754   17.314  302.306   3.6837  259.530   3.3356 42.77655 4.969486 
1 1 1   -1   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   12   11 o  131.755   2.9635  173.635   7.8090  173.635   7.8090  ?   ?   131.755   2.9635  ?   ?       ?      ? 
1 1 1   -1   12   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   12   13 o  467.931   3.9063  2188.70   25.815  2308.58   53.806  2078.14   49.622  480.223   5.6022  455.638   5.4453 24.58432 7.812562 
1 1 1   -1   12   14 o  292.797   2.5312  857.929   10.479  880.029   20.954  835.823   20.960  296.572   3.5327  289.023   3.6260 7.548950 5.062443 
1 1 1   -1   12   15 o  319.004   2.7796  1018.57   12.538  1036.98   25.101  1000.20   25.052  321.887   3.8991  316.122   3.9624 5.764923 5.559105 
1 1 1   -1   12   16 o  162.154   1.6377  261.934   3.7327  280.443   8.1193  246.184   6.9089  167.432   2.4247  156.877   2.2020 10.55440 3.275338 
1 1 1   -1   12   17 o  100.538   1.2202  101.090   1.7345   99.717   3.4191  102.503   3.5205   99.846   1.7122  101.231   1.7389 -1.384933 2.440343 
1 1 1   -1   12   18 f   57.955   1.1914   32.817   0.9555   26.594   1.6466   41.420   2.2764   51.562   1.5967   64.347   1.7688 -12.78469 2.382879 
1 1 1   -1   12   19 o   90.582   1.1950   81.600   1.5195   89.119   3.3423   75.332   2.7863   94.384   1.7706   86.780   1.6054 7.604485 2.390035 
1 1 1   -1   12   20 o  222.574   2.2627  494.963   7.0886  476.350   13.283  516.261   15.200  218.112   3.0451  227.035   3.3476 -8.922760 4.525320 
1 1 1   -1   12   21 f  133.224   1.4784  177.574   2.7851  173.703   5.4989  181.546   5.6433  131.753   2.0868  134.695   2.0948 -2.941208 2.956874 
1 1 1   -1   12   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   12   23 f  168.441   1.7462  283.778   4.1557  265.995   8.0671  302.672   8.5709  163.003   2.4745  173.879   2.4646 -10.87578 3.492498 
1 1 1   -1   12   24 o  219.834   2.1224  484.290   6.5956  498.929   13.164  469.589   13.219  223.172   2.9492  216.497   3.0529 6.675034 4.244743 
1 1 1   -1   12   25 f  132.629   1.5286  175.710   2.8610  191.551   6.0119  161.326   5.4589  138.319   2.1732  126.939   2.1502 11.37948 3.057158 
1 1 1   -1   12   26 o   57.160   1.7188   32.554   1.3822   29.362   2.5620   36.293   3.0013   54.138   2.3662   60.183   2.4935 -6.044933 3.437550 
1 1 1   -1   12   27 f  172.040   1.7549  293.376   4.2218  342.457   9.5508  254.493   7.5663  184.764   2.5846  159.316   2.3746 25.44810 3.509844 
1 1 1   -1   12   28 o   11.528   2.6882   0.9187   0.6091  -0.5960   1.2964   2.2610   1.1489   8.3525   3.7442   14.704   3.8584 -6.351501 5.376424 
1 1 1   -1   12   29 o  102.854   1.3817  106.046   2.0089  103.671   3.9322  108.527   4.1073  101.679   1.9336  104.028   1.9741 -2.348465 2.763329 
1 1 1   -1   12   30 o   46.850   1.2730   21.918   0.8337   17.142   1.5483   27.491   1.8063   41.337   1.8728   52.362   1.7249 -11.02468 2.546042 
1 1 1   -1   12   31 o   65.975   1.2357   42.718   1.1248   36.262   1.9261   51.779   2.7034   60.133   1.6016   71.817   1.8821 -11.68430 2.471313 
1 1 1   -1   12   32 o   79.423   1.2428   63.385   1.3938   66.647   2.7679   60.076   2.8078   81.494   1.6982   77.353   1.8149 4.141014 2.485545 
1 1 1   -1   12   33 o   44.011   1.5973   19.674   0.9796   21.461   1.8493   17.661   2.0828   46.189   2.0020   41.833   2.4895 4.355995 3.194566 
1 1 1   -1   12   34 o   64.482   1.3134   41.768   1.1876   42.919   2.5897   40.793   2.1934   65.272   1.9838   63.693   1.7219 1.579426 2.626823 
1 1 1   -1   12   35 o   30.862   2.0039   9.6605   0.8501   9.3942   1.4838   10.018   1.9907   30.440   2.4372   31.284   3.1815 -0.8442593 4.007763 
1 1 1   -1   12   36 o   57.884   1.3417   33.760   1.0884   32.763   2.0029   34.947   2.3839   56.992   1.7572   58.777   2.0279 -1.785107 2.683321 
1 1 1   -1   12   37 o   69.627   1.4675   49.144   1.4430   45.287   2.8170   53.195   2.9583   66.812   2.1082   72.442   2.0419 -5.630394 2.934903 
1 1 1   -1   12   38 o   45.761   1.8390   21.488   1.1798   21.443   2.1934   21.541   2.5528   45.798   2.3947   45.724   2.7916 0.7389450E-01 3.677928 
1 1 1   -1   12   39 o   27.109   2.3246   7.7255   0.8776   7.7937   1.6036   7.6431   1.9384   27.375   2.9289   26.843   3.6107 0.5324287 4.649229 
1 1 1   -1   12   40 o   10.282   3.1580   0.1128   0.8130  -0.1075   1.3670   0.4362   2.0060   9.0389   3.9612   11.525   4.9195 -2.485911 6.316094 
1 1 1   -1   12   41 o   30.603   2.2896   9.9314   0.9756   10.368   2.1934   9.5816   1.7572   31.028   3.5345   30.177   2.9115 0.8515797 4.579256 
1 1 1   -1   12   42 o   19.849   3.1305   4.7257   0.9252   7.0379   1.7910   2.2548   1.9139   25.474   3.5154   14.224   5.1810 11.24949 6.261042 
1 1 1   -1   12   43 o   22.834   3.3125   6.4761   1.0158   7.9227   1.7910   4.5803   2.3470   26.991   3.3178   18.678   5.7343 8.312990 6.624933 
1 1 1   -1   13    1 o   78.872   0.8784   62.124   0.9781   64.853   2.0459   59.624   1.8739   80.529   1.2703   77.215   1.2134 3.314178 1.756749 
1 1 1   -1   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   13    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   13    4 o  382.555   3.7329  1470.79   18.260  1488.24   29.159  1441.55   48.854  385.688   3.7802  379.422   6.4379 6.265747 7.465714 
1 1 1   -1   13    5 o  259.265   2.3341  656.821   8.3514  808.160   20.088  549.132   14.294  284.228   3.5337  234.303   3.0503 49.92522 4.668175 
1 1 1   -1   13    6 o  211.651   1.9659  448.087   5.8836  439.747   11.753  456.447   11.781  209.678   2.8027  213.623   2.7575 -3.944901 3.931776 
1 1 1   -1   13    7 o  343.099   3.0369  1177.42   14.684  1170.97   27.967  1184.54   30.917  342.119   4.0874  344.078   4.4927 -1.959656 6.073779 
1 1 1   -1   13    8 o  127.879   1.3727  163.468   2.4771  161.507   4.7555  165.599   5.1702  127.080   1.8711  128.678   2.0089 -1.598862 2.745308 
1 1 1   -1   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   13   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   13   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   13   12 o  553.919   5.6306  3061.88   41.637  3011.14   69.304  3138.23  104.294  548.397   6.3188  559.440   9.3213 -11.04358 11.26118 
1 1 1   -1   13   13 o  147.062   1.5222  214.020   3.1190  239.889   7.1393  193.951   5.5388  154.868   2.3050  139.256   1.9887 15.61221 3.044325 
1 1 1   -1   13   14 o  311.480   2.7066  970.969   11.922  958.946   23.885  982.950   23.802  309.553   3.8579  313.407   3.7973 -3.854095 5.413224 
1 1 1   -1   13   15 o  128.467   1.9680  165.077   5.0565  165.077   5.0565  ?   ?   128.467   1.9680  ?   ?       ?      ? 
1 1 1   -1   13   16 o  239.697   2.2491  573.734   7.6060  543.111   14.454  607.749   16.054  232.965   3.1021  246.430   3.2574 -13.46452 4.498186 
1 1 1   -1   13   17 o  242.808   2.2105  585.761   7.5166  645.694   16.767  537.062   13.624  253.969   3.3010  231.648   2.9407 22.32161 4.420910 
1 1 1   -1   13   18 o   71.597   1.0550   51.251   1.0678   49.748   2.0890   52.823   2.1842   70.523   1.4810   72.670   1.5028 -2.146675 2.109959 
1 1 1   -1   13   19 o  256.080   2.4332  656.794   8.8107  658.676   17.486  654.882   17.759  256.453   3.4092  255.706   3.4726 0.7469330 4.866333 
1 1 1   -1   13   20 o  207.220   2.0395  426.495   5.9264  383.404   10.780  479.115   13.164  195.698   2.7541  218.742   3.0089 -23.04369 4.079078 
1 1 1   -1   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   13   22 o  135.224   1.4734  182.892   2.8085  181.140   5.3514  184.827   5.9105  134.547   1.9887  135.901   2.1746 -1.353928 2.946804 
1 1 1   -1   13   23 o   23.485   1.8915   5.4158   0.6168   6.6724   1.4469   4.4820   1.0752   25.812   2.8028   21.158   2.5409 4.653900 3.783083 
1 1 1   -1   13   24 f  104.628   1.2501  109.488   1.8483  115.946   3.7847  103.324   3.6127  107.643   1.7580  101.614   1.7776 6.028984 2.500109 
1 1 1   -1   13   25 o   39.733   1.3114   15.808   0.7365   16.377   1.4715   15.237   1.4746   40.450   1.8189   39.016   1.8897 1.434292 2.622845 
1 1 1   -1   13   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   13   27 o  101.072   1.3138  102.354   1.8714  102.829   3.5758  101.834   3.9260  101.326   1.7645  100.817   1.9471 0.5085983 2.627669 
1 1 1   -1   13   28 o   18.967   2.6049   3.8695   0.7263   7.0932   1.5084   0.8755   1.4008   26.564   2.8391   11.369   4.3682 15.19425 5.209745 
1 1 1   -1   13   29 o  194.772   1.9240  380.069   5.2697  358.204   9.7812  405.608   11.425  188.774   2.5907  200.770   2.8452 -11.99629 3.848014 
1 1 1   -1   13   30 o   52.645   1.3274   27.836   0.9841   28.398   1.8831   27.221   2.0613   53.211   1.7695   52.078   1.9791 1.133133 2.654763 
1 1 1   -1   13   31 f   52.026   1.3628   27.372   0.9772   28.742   1.7603   25.663   2.1965   53.529   1.6442   50.524   2.1737 3.005367 2.725515 
1 1 1   -1   13   32 o   49.450   1.5162   24.859   1.0374   31.804   2.1381   18.312   2.0152   56.263   1.9001   42.638   2.3632 13.62534 3.032337 
1 1 1   -1   13   33 o   44.883   1.3737   20.279   0.8705   19.710   1.7818   20.822   1.7019   44.257   2.0130   45.508   1.8699 -1.250851 2.747437 
1 1 1   -1   13   34 o   54.365   1.3577   29.219   1.0042   26.468   1.6865   33.267   2.4822   51.313   1.6434   57.417   2.1615 -6.104130 2.715316 
1 1 1   -1   13   35 o   67.443   1.3672   45.466   1.2800   42.145   2.2579   49.812   2.9553   64.682   1.7454   70.204   2.1048 -5.522209 2.734308 
1 1 1   -1   13   36 o   62.331   1.4397   39.321   1.2665   39.017   2.6235   39.604   2.4484   62.070   2.1133   62.592   1.9558 -0.5214386 2.879487 
1 1 1   -1   13   37 o   22.570   2.7384   5.5955   0.8225   7.5387   1.6374   3.6342   1.6527   27.043   3.0274   18.098   4.5639 8.944971 5.476732 
1 1 1   -1   13   38 o   29.700   2.2111   9.1522   0.9205   8.9242   1.6988   9.4218   2.0091   29.379   2.8912   30.020   3.3462 -0.6412239 4.422263 
1 1 1   -1   13   39 o   18.770   3.1697   3.9873   0.8314   3.3915   1.5882   4.6418   1.7449   17.262   4.5397   20.279   4.4248 -3.017139 6.339317 
1 1 1   -1   13   40 o   31.743   2.4318   10.530   1.0636   9.2129   1.8248   12.371   2.5498   29.596   3.0828   33.890   3.7618 -4.293913 4.863589 
1 1 1   -1   13   41 o   37.882   1.8737   15.199   0.9807   17.762   1.8862   12.423   2.0429   41.470   2.2742   34.294   2.9785 7.175995 3.747426 
1 1 1   -1   13   42 o   73.128   1.5638   55.086   1.6105   51.524   3.0136   59.176   3.4591   70.682   2.1318   75.575   2.2885 -4.892647 3.127610 
1 1 1   -1   13   43 o   13.542   4.1581   0.8300   1.5090   2.1105   2.3132  -1.5729   4.3407   14.027   5.5576   13.057   6.1864 0.9696827 8.316141 
1 1 1   -1   14    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   14    2 o  360.422   3.4357  1328.41   16.494  1457.19   28.517  1151.74   39.122  381.648   3.7361  339.197   5.7668 42.45099 6.871306 
1 1 1   -1   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   14    4 o  137.122   1.7233  190.853   3.2697  220.158   6.2300  158.484   6.8813  148.368   2.0995  125.877   2.7333 22.49071 3.446604 
1 1 1   -1   14    5 o  391.410   3.2947  1532.88   18.236  1559.26   36.695  1506.82   36.253  394.758   4.6478  388.062   4.6710 6.695892 6.589388 
1 1 1   -1   14    6 o  474.604   4.8408  2258.64   31.095  2235.58   74.720  2275.08   53.259  472.427   7.9081  476.781   5.5853 -4.354126 9.681622 
1 1 1   -1   14    7 o  185.150   1.7630  342.671   4.6138  357.409   9.4525  328.618   9.0132  189.037   2.5002  181.263   2.4862 7.773544 3.525938 
1 1 1   -1   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   14   10 o  560.155   6.4720  3145.31   51.256  3153.65  101.222  3136.75  103.834  560.926   9.0228  559.384   9.2811 1.542053 12.94405 
1 1 1   -1   14   11 o  555.369   5.6092  3115.02   42.710  3274.23   76.093  2911.33   97.352  571.829   6.6535  538.909   9.0323 32.92035 11.21835 
1 1 1   -1   14   12 o  163.714   1.6300  268.103   3.7731  272.370   7.5203  263.808   7.5725  165.021   2.2786  162.406   2.3313 2.615036 3.259912 
1 1 1   -1   14   13 o  678.797   6.7506  4591.04   61.267  4811.49  153.999  4445.40  101.745  691.727   11.132  665.866   7.6400 25.86108 13.50112 
1 1 1   -1   14   14 f  516.875   4.2887  2675.80   31.336  2762.71   64.134  2592.77   61.274  525.070   6.1072  508.680   6.0229 16.39063 8.577443 
1 1 1   -1   14   15 o  115.379   1.3484  133.120   2.1996  136.071   4.4790  130.271   4.3223  116.635   1.9201  114.123   1.8937 2.512436 2.696813 
1 1 1   -1   14   16 f  160.250   1.6366  256.794   3.7074  264.594   7.5940  249.354   7.2438  162.626   2.3348  157.875   2.2942 4.751709 3.273286 
1 1 1   -1   14   17 o  112.647   1.2803  127.104   2.0350  132.120   3.9813  121.860   4.1626  114.925   1.7321  110.369   1.8857 4.556015 2.560529 
1 1 1   -1   14   18 o  242.142   2.2994  586.287   7.8624  613.447   16.401  561.279   15.102  247.515   3.3132  236.768   3.1892 10.74692 4.598718 
1 1 1   -1   14   19 o   71.072   1.1286   49.456   1.1021   43.023   1.8739   58.641   2.6757   65.583   1.4287   76.562   1.7474 -10.97865 2.257112 
1 1 1   -1   14   20 o  169.618   1.8287  287.403   4.3778  270.864   8.3466  305.645   9.2068  164.500   2.5370  174.736   2.6345 -10.23602 3.657423 
1 1 1   -1   14   21 o  154.527   1.7873  239.247   3.8996  248.469   7.6739  229.718   7.9288  157.563   2.4352  151.492   2.6169 6.071899 3.574674 
1 1 1   -1   14   22 f  142.650   1.5706  203.828   3.1539  206.724   6.0058  200.626   6.6417  143.725   2.0893  141.576   2.3456 2.149429 3.141208 
1 1 1   -1   14   23 o  146.786   1.6833  214.832   3.4750  201.683   6.4512  230.185   7.5325  141.944   2.2724  151.628   2.4839 -9.683807 3.366550 
1 1 1   -1   14   24 o  204.451   2.0662  418.877   5.9713  421.976   11.763  415.681   12.128  205.226   2.8658  203.675   2.9774 1.551666 4.132477 
1 1 1   -1   14   25 o  120.853   1.5148  145.567   2.5772  133.051   4.8015  160.070   5.5634  115.275   2.0826  126.430   2.2002 -11.15447 3.029555 
1 1 1   -1   14   26 o   82.739   1.7891   70.891   1.8486   77.070   2.9676   60.681   4.9029   87.738   1.6911   77.739   3.1534 9.998810 3.578280 
1 1 1   -1   14   27 o  123.835   1.4715  153.805   2.5724  166.773   5.2101  141.158   5.0811  129.003   2.0194  118.668   2.1409 10.33508 2.943010 
1 1 1   -1   14   28 o   56.652   1.2539   32.231   1.0015   29.384   2.0060   35.070   1.9999   54.142   1.8525   59.161   1.6902 -5.019009 2.507725 
1 1 1   -1   14   29 o  118.059   2.2053   0.0000   0.0000  ?   ?   139.939   5.2070  ?   ?   118.059   2.2053      ?      ? 
1 1 1   -1   14   30 o   38.296   1.6072   14.948   0.8530   17.990   1.6804   11.812   1.7326   42.332   1.9848   34.260   2.5286 8.071526 3.214500 
1 1 1   -1   14   31 o   57.337   1.2986   33.122   1.0448   38.744   2.1320   27.719   2.0490   62.140   1.7154   52.534   1.9502 9.605850 2.597291 
1 1 1   -1   14   32 o   66.949   1.3265   44.887   1.2514   50.759   2.6573   39.659   2.3654   71.075   1.8694   62.823   1.8826 8.251686 2.653057 
1 1 1   -1   14   33 o   21.926   2.6033   4.9939   0.7557   5.0043   1.3056   4.9797   1.7940   22.213   2.9388   21.640   4.2980 0.5733967 5.206648 
1 1 1   -1   14   34 o   51.297   1.6018   26.566   1.1372   26.373   2.0275   26.812   2.5897   51.148   1.9820   51.446   2.5169 -0.2979736 3.203599 
1 1 1   -1   14   35 o   90.679   1.4379   83.125   1.8430   81.442   3.7263   84.772   3.6465   89.751   2.0759   91.608   1.9903 -1.856979 2.875874 
1 1 1   -1   14   36 o   25.377   2.2799   6.3998   0.7847   5.2070   1.2902   8.2514   2.0029   22.549   2.8610   28.206   3.5506 -5.657406 4.559829 
1 1 1   -1   14   37 f   31.002   1.7338   9.7584   0.7554   8.2575   1.4070   11.498   1.6312   28.436   2.4739   33.568   2.4298 -5.131819 3.467590 
1 1 1   -1   14   38 o   63.060   1.7051   40.414   1.5085   35.976   2.7494   45.810   3.3423   59.312   2.3178   66.807   2.5015 -7.495033 3.410204 
1 1 1   -1   14   39 o   35.676   2.0652   13.492   0.9811   11.855   2.3224   14.690   1.6988   33.479   3.4685   37.874   2.2427 -4.395092 4.130409 
1 1 1   -1   14   40 o   11.292   3.3817   0.5383   0.9223   0.3717   1.6712   0.7434   2.0582   10.586   4.5035   11.998   5.0459 -1.411786 6.763378 
1 1 1   -1   14   41 o   24.306   3.0031   6.6051   0.9922   4.6817   1.7756   9.0409   2.2487   19.984   4.5441   28.628   3.9275 -8.643316 6.006153 
1 1 1   -1   14   42 o   23.489   2.7609   6.2318   0.8823   7.5233   1.7879   4.9736   1.7418   26.347   3.3930   20.632   4.3563 5.714939 5.521779 
1 1 1   -1   14   43 o   20.112   3.9279   5.3764   1.3721   7.2038   2.0122   1.4592   4.3131   25.236   3.9867   14.989   6.7690 10.24683 7.855762 
1 1 1   -1   15    1 o  318.707   2.6918  1014.74   12.095  1047.05   25.568  985.743   22.954  323.509   3.9517  313.906   3.6562 9.603577 5.383647 
1 1 1   -1   15    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   15    3 o  308.959   3.1105  950.318   11.991  938.612   18.567  971.664   33.856  306.329   3.0306  311.589   5.4329 -5.260101 6.220976 
1 1 1   -1   15    4 o  268.922   2.6609  730.698   9.3922  756.965   15.563  690.717   23.688  275.100   2.8286  262.744   4.5078 12.35687 5.321788 
1 1 1   -1   15    5 o  115.881   1.3622  137.621   2.1397  158.816   3.8984  111.833   4.7432  126.018   1.5467  105.744   2.2428 20.27418 2.724403 
1 1 1   -1   15    6 o  247.522   2.2139  612.459   7.7447  631.388   15.931  594.551   15.071  251.241   3.1705  243.803   3.0909 7.437439 4.427833 
1 1 1   -1   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   15    9 o  313.518   2.7569  983.562   12.210  990.953   23.833  975.799   25.037  314.730   3.7862  312.307   4.0084 2.423431 5.513820 
1 1 1   -1   15   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   15   11 o  210.243   1.9102  439.561   5.6390  480.390   12.389  405.454   10.350  219.149   2.8267  201.337   2.5702 17.81197 3.820499 
1 1 1   -1   15   12 o  519.060   4.3117  2698.30   31.629  2696.17   61.931  2700.53   64.644  518.867   5.9680  519.253   6.2247 -0.3861694 8.623438 
1 1 1   -1   15   13 o  487.258   4.1059  2374.88   28.253  2504.43   58.927  2255.57   54.276  499.991   5.8928  474.525   5.7190 25.46616 8.211702 
1 1 1   -1   15   14 o  351.484   3.0574  1236.24   15.190  1294.76   31.052  1180.19   29.737  359.624   4.3172  343.343   4.3305 16.28122 6.114887 
1 1 1   -1   15   15 o   82.018   1.0591   67.599   1.2203   75.900   2.4238   59.182   2.4576   87.114   1.3912   76.923   1.5974 10.19168 2.118297 
1 1 1   -1   15   16 o  138.813   1.4863  192.523   2.9138  207.421   6.0457  178.661   5.6248  143.990   2.0993  133.635   2.1045 10.35497 2.972595 
1 1 1   -1   15   17 o  284.550   2.6914  809.918   10.817  860.270   22.481  763.219   20.850  293.059   3.8356  276.041   3.7766 17.01810 5.382734 
1 1 1   -1   15   18 o  124.614   1.4115  155.058   2.4787  161.664   5.2715  149.195   4.6787  127.112   2.0736  122.117   1.9156 4.995567 2.823021 
1 1 1   -1   15   19 o  147.149   1.5893  215.835   3.2829  205.013   6.0488  228.680   7.1793  143.137   2.1129  151.160   2.3747 -8.023529 3.178639 
1 1 1   -1   15   20 o  104.596   1.7610  106.657   2.3687   98.531   3.7048  121.061   6.5679   99.237   1.8667  109.955   2.9866 -10.71775 3.521996 
1 1 1   -1   15   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   15   22 f  141.689   1.5441  200.061   3.0682  189.647   5.6279  212.545   6.7461  137.660   2.0441  145.718   2.3148 -8.058365 3.088150 
1 1 1   -1   15   23 o  140.433   2.3396  197.431   6.5710  197.431   6.5710  ?   ?   140.433   2.3396  ?   ?       ?      ? 
1 1 1   -1   15   24 o   88.719   1.3087   78.750   1.6414   81.543   3.3454   76.060   3.2225   90.262   1.8532   87.175   1.8483 3.087540 2.617335 
1 1 1   -1   15   25 o   37.407   1.8471   14.077   0.9697   11.843   1.9077   16.386   1.9722   34.371   2.7751   40.442   2.4383 -6.070469 3.694177 
1 1 1   -1   15   26 o  123.878   1.4958  153.309   2.5988  147.751   4.7862  159.913   5.6863  121.445   1.9705  126.310   2.2509 -4.865395 2.991573 
1 1 1   -1   15   27 o   37.815   1.5166   14.305   0.8052   14.789   1.7480   13.892   1.4930   38.400   2.2760   37.229   2.0051 1.170723 3.033262 
1 1 1   -1   15   28 o  115.170   1.4087  133.105   2.2919  136.704   4.5097  129.386   4.6602  116.764   1.9311  113.576   2.0516 3.187584 2.817478 
1 1 1   -1   15   29 o   63.808   1.2783   40.432   1.1430   33.706   2.0797   48.639   2.5375   57.976   1.7936   69.641   1.8218 -11.66535 2.556596 
1 1 1   -1   15   30 o   83.596   1.3320   70.146   1.5740   70.343   3.0966   69.943   3.2010   83.721   1.8493   83.471   1.9174 0.2491684 2.663952 
1 1 1   -1   15   31 o   71.278   1.3064   49.957   1.2870   42.516   2.2149   60.276   3.0720   65.096   1.7013   77.461   1.9829 -12.36555 2.612728 
1 1 1   -1   15   32 o   44.611   1.3563   19.997   0.8552   18.948   1.6742   21.092   1.7480   43.414   1.9282   45.808   1.9079 -2.393196 2.712605 
1 1 1   -1   15   33 o   78.509   1.5160   62.163   1.6819   65.022   3.3700   59.314   3.3577   80.325   2.0977   76.692   2.1891 3.632797 3.031904 
1 1 1   -1   15   34 o   61.180   1.3635   37.580   1.1753   33.896   2.2057   41.782   2.5160   57.990   1.9018   64.369   1.9543 -6.378922 2.726928 
1 1 1   -1   15   35 o   75.272   1.3335   57.079   1.4012   55.806   2.5467   58.635   3.1150   74.406   1.7113   76.139   2.0456 -1.733147 2.667063 
1 1 1   -1   15   36 o   37.174   1.8841   14.081   0.9878   15.572   2.0890   12.743   1.8739   39.033   2.6759   35.316   2.6531 3.717144 3.768183 
1 1 1   -1   15   37 o   42.954   1.8011   18.851   1.0909   16.709   2.0920   21.184   2.2794   40.392   2.5896   45.517   2.5039 -5.124374 3.602221 
1 1 1   -1   15   38 o   11.596   3.3570   0.7118   0.8880   1.1827   1.6497   0.1628   1.9231   12.132   4.7236   11.060   4.7712 1.072470 6.713914 
1 1 1   -1   15   39 o   24.319   2.6602   6.2097   0.8966   5.4190   1.5606   7.2776   2.1074   22.652   3.4447   25.986   4.0549 -3.333834 5.320492 
1 1 1   -1   15   40 o   43.202   1.9073   19.650   1.1459   22.112   2.1934   16.957   2.3992   46.265   2.3705   40.138   2.9887 6.126896 3.814647 
1 1 1   -1   15   41 o   22.781   3.0599   6.1306   0.9373   4.3930   1.9968   7.6677   1.7664   18.891   5.1464   26.670   3.3115 -7.779222 6.119764 
1 1 1   -1   15   42 o   55.129   1.6557   31.496   1.2836   27.178   2.3869   36.520   2.7771   51.068   2.3370   59.189   2.3460 -8.120632 3.311362 
1 1 1   -1   15   43 o   14.479   4.3518   2.0599   1.5579   2.0521   3.1642   2.0675   3.0689   14.508   6.1852   14.450   6.1234 0.5779171E-01 8.703609 
1 1 1   -1   16    1 o  322.980   2.8396  1040.55   12.928  1112.81   27.544  976.622   24.364  333.513   4.1293  312.447   3.8989 21.06610 5.679145 
1 1 1   -1   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   16    3 o  603.162   9.8018  3647.23  118.241  3647.23  118.241  ?   ?   603.162   9.8018  ?   ?       ?      ? 
1 1 1   -1   16    4 o  203.150   2.1290  414.870   5.4949  420.667   8.7245  405.006   14.844  205.089   2.1270  201.212   3.6886 3.877975 4.257944 
1 1 1   -1   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   16    8 o  393.598   3.2743  1549.13   18.206  1586.54   37.678  1514.15   35.227  398.188   4.7312  389.008   4.5278 9.180420 6.548640 
1 1 1   -1   16    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   16   10 o  273.364   2.4429  742.764   9.3759  820.309   20.638  678.205   17.182  286.350   3.6036  260.378   3.2994 25.97244 4.885860 
1 1 1   -1   16   11 o  439.562   3.7872  1932.40   23.520  1850.27   45.518  2020.21   48.670  429.913   5.2938  449.210   5.4172 -19.29733 7.574383 
1 1 1   -1   16   12 o   70.210   1.0270   49.346   1.0177   50.719   1.9845   47.902   2.0890   71.214   1.3934   69.207   1.5092 2.006500 2.054052 
1 1 1   -1   16   13 o  492.257   4.0808  2426.90   28.396  2483.42   58.119  2372.90   55.523  497.848   5.8370  486.666   5.7045 11.18231 8.161601 
1 1 1   -1   16   14 o   66.810   0.9747   43.914   0.9058   33.918   1.6067   56.835   2.0767   58.235   1.3794   75.384   1.3774 -17.14882 1.949382 
1 1 1   -1   16   15 o   59.217   0.9679   34.977   0.8084   37.500   1.7142   32.726   1.5299   61.232   1.3997   57.202   1.3372 4.029736 1.935837 
1 1 1   -1   16   16 o  166.424   1.7265  276.424   4.0539  300.377   8.5555  254.853   7.7046  173.257   2.4690  159.591   2.4139 13.66588 3.452937 
1 1 1   -1   16   17 o  173.329   1.7897  296.155   4.3175  256.401   7.6001  348.441   9.9963  160.071   2.3740  186.586   2.6787 -26.51434 3.579304 
1 1 1   -1   16   18 o  109.497   1.3150  117.694   1.9995  143.665   4.6879   98.378   3.4867  119.829   1.9561   99.165   1.7580 20.66456 2.629998 
1 1 1   -1   16   19 o  197.656   2.8901   0.0000   0.0000  ?   ?   391.170   11.425  ?   ?   197.656   2.8901      ?      ? 
1 1 1   -1   16   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   16   21 o  114.492   1.4609  131.166   2.3651  130.154   4.6787  132.200   4.7831  114.046   2.0512  114.938   2.0807 -0.8917389 2.921803 
1 1 1   -1   16   22 o  141.551   1.6011  200.572   3.2046  201.477   6.3498  199.649   6.4696  141.875   2.2378  141.227   2.2905 0.6482239 3.202222 
1 1 1   -1   16   23 o  122.371   1.4772  149.837   2.5550  157.612   5.2101  142.356   5.0135  125.485   2.0760  119.256   2.1020 6.228897 2.954329 
1 1 1   -1   16   24 o   77.215   1.2092   58.516   1.2975   74.210   3.0228   46.713   2.2733   86.109   1.7552   68.321   1.6637 17.78823 2.418404 
1 1 1   -1   16   25 o  110.792   2.6535  123.058   5.8798  123.058   5.8798  ?   ?   110.792   2.6535  ?   ?       ?      ? 
1 1 1   -1   16   26 o   96.056   1.3807   92.285   1.8726   97.760   3.9168   87.269   3.5881   98.778   1.9826   93.333   1.9222 5.445007 2.761456 
1 1 1   -1   16   27 o   98.365   1.3375   96.957   1.8540   96.636   3.5328   97.312   3.9014   98.204   1.7987   98.526   1.9799 -0.3217010 2.674953 
1 1 1   -1   16   28 o   32.797   1.6316   10.757   0.7506   8.7644   1.4039   13.047   1.6128   29.542   2.3761   36.053   2.2367 -6.510481 3.263242 
1 1 1   -1   16   29 o  119.410   1.4508  142.818   2.4451  154.583   5.1364  132.130   4.6664  124.089   2.0696  114.731   2.0336 9.357681 2.901545 
1 1 1   -1   16   30 o   36.128   1.4535   13.258   0.7249   9.5539   1.4008   17.231   1.5022   30.821   2.2725   41.434   1.8128 -10.61337 2.906960 
1 1 1   -1   16   31 o   79.148   1.3350   63.004   1.4786   63.968   2.7433   61.876   3.2072   79.835   1.7181   78.460   2.0438 1.375198 2.670027 
1 1 1   -1   16   32 o   89.645   1.5118   80.870   1.8977   80.462   3.5051   81.353   4.1380   89.446   1.9594   89.843   2.3029 -0.3969116 3.023638 
1 1 1   -1   16   33 o   47.581   1.3322   22.853   0.8853   22.054   1.9231   23.535   1.6404   46.778   2.0555   48.383   1.6953 -1.605240 2.664418 
1 1 1   -1   16   34 o   54.711   1.4796   30.080   1.1394   27.113   2.1197   33.528   2.4637   51.821   2.0452   57.601   2.1386 -5.779003 2.959145 
1 1 1   -1   16   35 o   72.055   1.5171   52.605   1.5442   49.094   3.0505   56.205   3.1273   69.599   2.1915   74.511   2.0985 -4.911774 3.034210 
1 1 1   -1   16   36 o   25.292   2.4084   6.6876   0.8454   7.2161   1.5729   6.0733   1.8278   26.491   2.9687   24.094   3.7932 2.396755 4.816777 
1 1 1   -1   16   37 o   13.115   3.1859   1.5974   0.7667   2.4177   1.2902   0.3963   1.8893   14.838   4.1736   11.391   4.8147 3.447199 6.371779 
1 1 1   -1   16   38 o   65.409   1.5936   43.774   1.4678   44.083   2.7955   43.432   3.0904   65.733   2.1264   65.086   2.3741 0.6464996 3.187182 
1 1 1   -1   16   39 o   47.414   1.7609   23.082   1.1765   20.386   2.2241   26.109   2.4975   44.479   2.5002   50.348   2.4803 -5.869606 3.521753 
1 1 1   -1   16   40 o   11.033   3.0111   0.7807   0.7010   2.0122   1.5575  -0.2273   1.2749   13.570   4.6997   8.4956   3.7656 5.074631 6.022229 
1 1 1   -1   16   41 o   27.086   2.4244   7.7935   0.8783   7.0932   1.4438   8.8811   2.2426   25.922   2.7849   28.249   3.9693 -2.326630 4.848790 
1 1 1   -1   16   42 o   12.297   3.4454   1.3675   0.9004   1.7510   1.6159   0.8847   2.0337   12.770   4.7453   11.825   4.9965 0.9453964 6.890772 
1 1 1   -1   16   43 o   23.867   4.3661   8.5342   1.8567   12.064   3.1027   3.2747   4.6234   31.437   4.9348   16.298   7.2041 15.13925 8.732240 
1 1 1   -1   17    1 o  392.121   3.2705  1538.61   18.133  1522.87   36.508  1554.14   36.028  390.126   4.6790  394.117   4.5708 -3.990601 6.540993 
1 1 1   -1   17    2 o  242.807   2.5282  592.054   7.8417  598.705   12.506  580.872   21.025  244.663   2.5558  240.952   4.3629 3.711548 5.056338 
1 1 1   -1   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   17    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   17    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   17    9 o  422.631   3.5944  1787.41   21.481  1753.63   42.440  1822.02   43.496  418.590   5.0694  426.671   5.0972 -8.081421 7.188856 
1 1 1   -1   17   10 o  292.065   2.6342  853.322   10.875  893.718   22.091  814.150   21.421  298.873   3.6957  285.256   3.7547 13.61685 5.268371 
1 1 1   -1   17   11 o  143.079   2.0741  204.758   5.9351  204.758   5.9351  ?   ?   143.079   2.0741  ?   ?       ?      ? 
1 1 1   -1   17   12 o  117.869   1.2020  138.846   2.0009  142.510   4.1564  135.444   3.8584  119.367   1.7410  116.372   1.6578 2.995796 2.404050 
1 1 1   -1   17   13 o  344.891   2.9733  1189.31   14.463  1155.71   27.519  1226.52   30.483  339.779   4.0495  350.003   4.3547 -10.22491 5.946639 
1 1 1   -1   17   14 o  420.121   3.4427  1767.21   20.438  1815.90   42.148  1721.37   39.678  425.723   4.9501  414.520   4.7860 11.20273 6.885477 
1 1 1   -1   17   15 o   51.976   1.0206   26.339   0.7220   22.917   1.2042   31.463   1.8033   47.868   1.2579   56.085   1.6076 -8.216923 2.041237 
1 1 1   -1   17   16 o   90.026   1.1958   80.944   1.5171   83.718   3.2195   78.471   2.8692   91.481   1.7596   88.571   1.6198 2.910751 2.391624 
1 1 1   -1   17   17 f  130.030   1.5076  169.122   2.7716  174.198   5.6463  164.229   5.4436  131.945   2.1397  128.115   2.1245 3.830444 3.015224 
1 1 1   -1   17   18 o  192.300   1.9676  369.708   5.3429  354.361   10.257  386.393   11.151  188.145   2.7259  196.456   2.8381 -8.310760 3.935193 
1 1 1   -1   17   19 o  191.469   1.9701  361.955   5.2477  319.110   9.2375  418.308   12.150  178.547   2.5869  204.391   2.9722 -25.84357 3.940267 
1 1 1   -1   17   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   17   21 o   23.670   2.0627   5.9520   0.6188   3.2993   1.2134   8.7122   1.2626   17.837   3.5270   29.504   2.1397 -11.66777 4.125309 
1 1 1   -1   17   22 o   74.542   1.6320   55.594   2.4330   55.594   2.4330  ?   ?    74.542   1.6320  ?   ?       ?      ? 
1 1 1   -1   17   23 o  255.111   2.4238  650.360   8.7173  713.447   18.567  594.527   16.432  266.721   3.4806  243.500   3.3741 23.22060 4.847650 
1 1 1   -1   17   24 o  112.240   1.4133  126.094   2.2427  130.127   4.5588  122.189   4.4145  114.006   1.9994  110.474   1.9980 3.531937 2.826557 
1 1 1   -1   17   25 o   63.102   1.3919   41.299   1.1378   46.489   1.9231   33.780   2.7863   68.154   1.4108   58.051   2.3999 10.10362 2.783864 
1 1 1   -1   17   26 o   26.031   2.1845   7.0303   0.7680   8.7521   1.4561   5.1087   1.6251   29.537   2.4649   22.526   3.6072 7.011158 4.368917 
1 1 1   -1   17   27 o  119.129   1.4539  142.414   2.4424  144.270   4.7032  140.409   5.0811  119.953   1.9604  118.306   2.1474 1.647560 2.907720 
1 1 1   -1   17   28 o   44.133   1.4577   19.540   0.9011   19.495   1.6681   19.593   1.9599   44.089   1.8917   44.176   2.2183 -0.8706665E-01 2.915402 
1 1 1   -1   17   29 o   16.018   3.0914   2.7025   0.7170   3.0290   1.2472   2.2610   1.6865   16.959   3.7756   15.077   4.8960 1.881543 6.182706 
1 1 1   -1   17   30 o   31.435   1.8446   10.049   0.8029   10.841   1.4807   9.1115   1.7541   32.831   2.2551   30.040   2.9197 2.791096 3.689140 
1 1 1   -1   17   31 o   20.623   2.5004   4.3549   0.6932   4.1103   1.2073   4.6848   1.6282   20.154   2.9952   21.092   4.0045 -0.9377308 5.000723 
1 1 1   -1   17   32 o   95.323   1.5075   91.738   2.0233   96.713   3.9260   86.449   4.1748   98.035   2.0023   92.611   2.2540 5.424919 3.014929 
1 1 1   -1   17   33 o   69.714   1.3697   48.921   1.3479   47.969   2.5897   49.954   2.8109   69.023   1.8760   70.405   1.9962 -1.381508 2.739374 
1 1 1   -1   17   34 o   14.530   3.4750   2.1234   0.8500   2.2825   1.7265   1.9692   1.6742   14.922   4.9536   14.138   4.8749 0.7840366 6.950043 
1 1 1   -1   17   35 o   52.603   1.5763   28.313   1.1090   29.451   1.8893   26.696   2.6849   54.035   1.7482   51.170   2.6235 2.864697 3.152617 
1 1 1   -1   17   36 o   14.346   3.2247   2.1564   0.7557   1.4746   1.5145   2.8355   1.5084   12.642   4.6085   16.050   4.5119 -3.408072 6.449461 
1 1 1   -1   17   37 o   28.596   2.6322   8.6334   1.0520   6.8291   2.0060   10.623   2.2118   25.355   3.9558   31.838   3.4736 -6.482588 5.264467 
1 1 1   -1   17   38 o   35.852   1.7564   13.093   0.8756   11.962   1.5483   14.564   2.0152   34.175   2.2653   37.529   2.6849 -3.354595 3.512822 
1 1 1   -1   17   39 o   11.612   3.4356   0.6505   0.9181   0.9923   1.4991   0.1106   2.3685   11.348   4.4810   11.876   5.2091 -0.5279570 6.871270 
1 1 1   -1   17   40 o   10.750   3.2307   0.2272   0.8953  -0.8417   1.9845   1.1059   1.6312   9.7831   4.4768   11.716   4.6591 -1.932981 6.461340 
1 1 1   -1   17   41 o   23.965   3.4830   6.8355   1.1410   5.6771   2.1658   8.1254   2.4115   21.642   5.0844   26.289   4.7616 -4.647099 6.965941 
1 1 1   -1   17   42 o   14.810   3.5218   2.6302   0.8845   2.0951   1.7971   3.1488   1.7418   13.627   5.0149   15.993   4.9460 -2.366179 7.043635 
1 1 1   -1   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   18    5 o  245.967   2.8151  599.622   9.1589  578.961   14.973  632.168   23.587  240.583   3.1118  251.351   4.6920 -10.76804 5.630112 
1 1 1   -1   18    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   18    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   18    8 o  286.996   2.5840  824.032   10.487  808.270   20.877  839.940   21.071  284.237   3.6725  289.754   3.6360 -5.516205 5.167955 
1 1 1   -1   18    9 o  455.890   3.7896  2080.65   24.432  2099.64   48.986  2061.76   48.743  457.966   5.3482  453.814   5.3704 4.152100 7.579240 
1 1 1   -1   18   10 o  493.790   4.1419  2440.29   28.903  2540.00   59.575  2346.33   56.138  503.572   5.9153  484.009   5.7992 19.56262 8.283814 
1 1 1   -1   18   11 o  355.695   3.0335  1264.56   15.225  1217.95   29.037  1315.94   32.010  348.826   4.1620  362.564   4.4144 -13.73819 6.067095 
1 1 1   -1   18   12 o  171.737   1.6400  291.892   3.9083  268.127   6.8721  323.233   9.0624  163.723   2.0987  179.751   2.5208 -16.02771 3.280089 
1 1 1   -1   18   13 o  103.637   1.2950  107.645   1.8919  113.013   3.6895  101.996   3.8830  106.296   1.7355  100.979   1.9227 5.316086 2.590086 
1 1 1   -1   18   14 o  109.393   1.2678  118.651   1.9363  108.632   3.4683  131.316   4.3837  104.213   1.6640  114.573   1.9131 -10.36018 2.535521 
1 1 1   -1   18   15 o  149.006   1.5155  222.010   3.1914  234.575   6.5434  210.048   6.2300  153.120   2.1367  144.893   2.1499 8.226395 3.031061 
1 1 1   -1   18   16 o   55.187   1.0625   30.583   0.8232   32.440   1.5759   28.551   1.7234   56.950   1.3836   53.425   1.6129 3.524937 2.125063 
1 1 1   -1   18   17 o  155.217   1.6828  239.686   3.6210  229.134   6.4082  253.394   8.3251  151.325   2.1174  159.109   2.6162 -7.783554 3.365640 
1 1 1   -1   18   18 o  168.797   1.7828  283.078   4.1877  265.513   7.4557  305.587   9.5539  162.882   2.2887  174.712   2.7342 -11.83084 3.565657 
1 1 1   -1   18   19 o  213.206   3.9508  455.574   16.847  455.574   16.847  ?   ?   213.206   3.9508  ?   ?       ?      ? 
1 1 1   -1   18   20 o  223.134   3.0770  498.647   13.732  498.647   13.732  ?   ?   223.134   3.0770  ?   ?       ?      ? 
1 1 1   -1   18   21 o  166.013   1.7779  276.239   4.1674  289.238   8.2391  262.935   8.4326  169.976   2.4236  162.050   2.6019 7.926361 3.555777 
1 1 1   -1   18   22 o  114.387   1.4100  131.183   2.2714  135.810   4.3745  126.185   4.7247  116.494   1.8776  112.280   2.1040 4.214317 2.819937 
1 1 1   -1   18   23 o  103.792   1.3560  107.773   1.9894  104.248   3.8830  111.477   4.0796  102.054   1.9024  105.531   1.9329 -3.477219 2.712077 
1 1 1   -1   18   24 o  123.410   1.6428  152.848   2.8581  160.017   5.5726  145.299   5.8675  126.397   2.2044  120.422   2.4362 5.974327 3.285516 
1 1 1   -1   18   25 o   40.150   1.1838   16.169   0.6705   17.480   1.3394   14.856   1.3425   41.784   1.6028   38.516   1.7427 3.267235 2.367692 
1 1 1   -1   18   26 o  101.561   1.3630  103.599   1.9416  106.721   3.6557  100.061   4.1411  103.213   1.7709   99.908   2.0724 3.305534 2.726022 
1 1 1   -1   18   27 o  142.519   1.6762  203.937   3.3784  204.997   6.7830  202.884   6.7307  142.888   2.3735  142.151   2.3675 0.7370453 3.352399 
1 1 1   -1   18   28 o   37.932   1.4663   14.504   0.7516   14.807   1.2902   14.082   1.8002   38.433   1.6786   37.432   2.4046 1.000835 2.932535 
1 1 1   -1   18   29 o   25.030   2.1343   6.3538   0.7503   7.1147   1.4868   5.5787   1.5145   26.566   2.7984   23.493   3.2233 3.072668 4.268554 
1 1 1   -1   18   30 o   45.591   1.2819   21.186   0.8046   23.839   1.4930   18.085   1.7449   48.759   1.5310   42.423   2.0565 6.335979 2.563832 
1 1 1   -1   18   31 o   51.464   1.3991   26.654   1.0135   27.046   1.9292   26.219   2.1350   51.880   1.8593   51.048   2.0912 0.8314171 2.798238 
1 1 1   -1   18   32 o   13.335   3.1570   1.7335   0.7012   1.9323   1.2595   1.4838   1.5821   13.667   4.2017   13.003   4.7131 0.6642323 6.314063 
1 1 1   -1   18   33 o   12.277   3.3013   1.0686   0.7612   0.4823   1.2534   1.9753   1.9384   9.9807   4.0387   14.573   5.2234 -4.592504 6.602656 
1 1 1   -1   18   34 o   11.674   3.2166   0.8714   0.7033   0.3287   1.0998   1.8340   1.9507   9.1341   3.7524   14.214   5.2254 -5.079403 6.433180 
1 1 1   -1   18   35 o   43.518   1.7191   19.231   1.0553   20.226   2.2303   18.337   2.0029   44.562   2.5024   42.473   2.3579 2.088860 3.438278 
1 1 1   -1   18   36 o   80.719   1.6094   66.487   1.8302   70.883   3.5881   61.910   3.7355   83.527   2.1479   77.911   2.3973 5.616272 3.218757 
1 1 1   -1   18   37 o   24.030   2.5797   6.1864   0.8142   6.2884   1.4039   6.0457   1.9384   24.661   2.8464   23.399   4.3031 1.261709 5.159373 
1 1 1   -1   18   38 o   33.602   2.2995   11.957   1.0782   13.907   2.1350   9.9686   2.1780   36.549   2.9208   30.656   3.5524 5.893366 4.598991 
1 1 1   -1   18   39 o   12.628   3.5146   0.9731   1.0022  -0.6113   2.0152   2.5405   1.9937   10.168   4.6076   15.089   5.3084 -4.920056 7.029167 
1 1 1   -1   18   40 o   49.190   1.7380   25.186   1.1770   25.501   2.0920   24.782   2.6911   49.791   2.1008   48.588   2.7693 1.202679 3.475947 
1 1 1   -1   18   41 o   18.809   3.4971   4.2079   0.9456   2.9891   1.6896   5.7569   2.1473   15.802   4.8682   21.817   5.0220 -6.015856 6.994272 
1 1 1   -1   18   42 o   12.228   3.5973   1.1144   1.0331   0.6543   2.2886   1.4930   1.8831   11.914   5.1731   12.543   5.0003 -0.6290855 7.194688 
1 1 1   -1   19    1 o  255.555   2.2606  651.272   8.1396  694.560   17.406  613.248   15.289  263.504   3.3028  247.605   3.0874 15.89948 4.521135 
1 1 1   -1   19    2 o  579.727   6.5009  3368.51   53.291  3407.09  107.950  3330.91  105.247  582.995   9.2582  576.459   9.1287 6.535583 13.00185 
1 1 1   -1   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   19    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   19    6 o  173.624   2.0341  304.572   4.8357  323.881   8.6323  279.979   10.995  179.951   2.3985  167.297   3.2860 12.65337 4.068236 
1 1 1   -1   19    7 o  488.805   4.9790  2410.65   33.401  2522.18   59.517  2268.00   76.118  501.906   5.9291  475.704   8.0006 26.20151 9.958055 
1 1 1   -1   19    8 o  283.302   2.4888  801.091   9.9352  841.835   21.178  765.087   18.715  290.066   3.6506  276.538   3.3837 13.52777 4.977604 
1 1 1   -1   19    9 o  441.159   3.6792  1948.57   22.948  1960.54   46.593  1936.95   45.220  442.487   5.2649  439.831   5.1406 2.656555 7.358319 
1 1 1   -1   19   10 o  171.697   1.5981  295.032   3.8776  307.492   7.7445  282.538   7.7660  175.331   2.2085  168.064   2.3104 7.266953 3.196209 
1 1 1   -1   19   11 o  478.975   3.9770  2296.49   26.905  2223.97   51.886  2374.58   55.883  471.149   5.5063  486.802   5.7398 -15.65277 7.953913 
1 1 1   -1   19   12 o   36.135   1.3781   14.701   0.5877   22.911   1.1397   5.9597   1.2134   47.863   1.1906   24.407   2.4858 23.45593 2.756253 
1 1 1   -1   19   13 o  261.978   2.4503  683.309   8.9854  643.150   16.331  732.435   19.977  253.486   3.2212  270.470   3.6931 -16.98384 4.900505 
1 1 1   -1   19   14 o   54.403   1.0712   28.648   0.7916   43.374   1.9354   18.457   1.3394   65.851   1.4695   42.955   1.5590 22.89545 2.142442 
1 1 1   -1   19   15 o   65.367   1.0207   42.489   0.9384   38.296   1.7357   47.425   2.0429   61.876   1.4025   68.857   1.4834 -6.981037 2.041481 
1 1 1   -1   19   16 o  151.666   1.6300  230.127   3.4845  228.904   6.6447  231.475   7.3267  151.247   2.1966  152.085   2.4088 -0.8373108 3.259962 
1 1 1   -1   19   17 o   91.931   1.2140   82.809   1.5364   71.909   2.6235   98.215   3.7079   84.785   1.5471   99.078   1.8712 -14.29355 2.427974 
1 1 1   -1   19   18 o  226.431   2.6886  512.080   8.1750  504.560   13.732  523.143   20.201  224.469   3.0587  228.393   4.4225 -3.923813 5.377237 
1 1 1   -1   19   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   19   20 o   99.494   1.8063   99.047   3.5942   99.047   3.5942  ?   ?    99.494   1.8063  ?   ?       ?      ? 
1 1 1   -1   19   21 o   88.629   1.2620   78.763   1.5771   83.783   3.1058   73.584   3.2041   91.507   1.6970   85.752   1.8682 5.755455 2.523926 
1 1 1   -1   19   22 o   86.590   1.2303   74.537   1.4921   69.043   2.7095   81.270   3.3208   83.067   1.6309   90.114   1.8426 -7.047623 2.460685 
1 1 1   -1   19   23 o   91.841   1.3518   84.261   1.7439   81.887   3.2410   87.027   3.7755   90.450   1.7916   93.233   2.0248 -2.783318 2.703587 
1 1 1   -1   19   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   19   25 f   41.937   1.4076   17.666   0.8246   21.885   1.7295   13.821   1.5759   46.741   1.8501   37.134   2.1219 9.606636 2.815257 
1 1 1   -1   19   26 f   39.817   1.5006   15.763   0.8373   14.107   1.5176   17.802   1.8678   37.509   2.0230   42.125   2.2169 -4.616436 3.001195 
1 1 1   -1   19   27 o   48.650   1.1880   23.809   0.8025   24.576   1.4623   22.877   1.7787   49.533   1.4761   47.767   1.8618 1.766068 2.375961 
1 1 1   -1   19   28 o   70.996   1.3251   50.173   1.3164   45.960   2.3777   55.397   2.9491   67.698   1.7561   74.295   1.9847 -6.596931 2.650127 
1 1 1   -1   19   29 o   47.005   1.4480   22.731   0.8944   24.849   1.5176   19.692   2.1780   49.785   1.5241   44.226   2.4624 5.558731 2.895922 
1 1 1   -1   19   30 o   30.513   1.9642   9.4227   0.8372   9.6829   1.5514   9.1177   1.8186   30.999   2.5023   30.028   3.0282 0.9713421 3.928314 
1 1 1   -1   19   31 o   22.176   2.4505   5.1064   0.7327   5.3576   1.3363   4.8015   1.6220   23.004   2.9045   21.347   3.9477 1.656639 4.901049 
1 1 1   -1   19   32 o   85.784   1.3699   73.669   1.6475   68.610   3.0075   79.798   3.6434   82.580   1.8209   88.988   2.0471 -6.408005 2.739809 
1 1 1   -1   19   33 o   46.979   1.6632   22.522   1.0742   23.743   1.9292   20.988   2.4238   48.510   1.9885   45.448   2.6666 3.062695 3.326365 
1 1 1   -1   19   34 o   45.185   1.5193   20.607   0.9675   19.056   1.8186   22.370   2.0675   43.388   2.0958   46.982   2.2003 -3.593433 3.038655 
1 1 1   -1   19   35 o   62.963   1.5262   40.712   1.3331   46.273   2.5405   34.572   2.8047   67.652   1.8776   58.273   2.4066 9.379959 3.052392 
1 1 1   -1   19   36 o   29.912   2.2722   9.2059   0.9520   7.4834   1.7449   11.274   2.0951   26.846   3.2498   32.978   3.1765 -6.132572 4.544385 
1 1 1   -1   19   37 o   9.0620   2.8719  -1.3166   0.8072   0.7864   1.7879  -3.0474   1.4715   11.700   4.7918   6.4235   3.1670 5.276883 5.743815 
1 1 1   -1   19   38 o   23.425   2.6771   5.8137   0.8550   4.6080   1.5022   7.4066   1.9845   20.505   3.8057   26.346   3.7662 -5.841188 5.354219 
1 1 1   -1   19   39 o   31.530   2.5501   10.692   1.1001   10.663   1.9261   10.730   2.5651   31.810   3.0276   31.250   4.1042 0.5603561 5.100103 
1 1 1   -1   19   40 o   31.187   2.6155   10.641   1.1498   10.205   2.1750   11.130   2.4392   30.618   3.5518   31.757   3.8404 -1.139219 5.231065 
1 1 1   -1   19   41 o   11.318   3.4415   0.5956   0.9134   0.1659   1.4592   1.3148   2.4422   9.5431   4.1370   13.092   5.5010 -3.549357 6.883028 
1 1 1   -1   19   42 o   18.727   3.3268   4.2808   0.8825   3.5328   1.6681   5.1210   1.8739   16.932   4.7400   20.523   4.6693 -3.591070 6.653558 
1 1 1   -1   20    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   20    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   20    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   20    4 o  454.646   4.3803  2054.09   24.876  2015.81   38.483  2124.10   70.358  448.845   4.2869  460.447   7.6402 -11.60236 8.760689 
1 1 1   -1   20    5 o  366.016   3.5427  1345.29   16.583  1358.30   26.465  1323.47   44.412  368.469   3.5912  363.563   6.1079 4.906250 7.085417 
1 1 1   -1   20    6 o  310.678   3.0834  980.353   12.339  1026.19   20.094  907.431   31.970  320.281   3.1369  301.075   5.3094 19.20673 6.166812 
1 1 1   -1   20    7 o  363.099   3.6450  1320.73   16.645  1322.80   26.072  1317.06   46.031  363.602   3.5852  362.597   6.3474 1.005219 7.289941 
1 1 1   -1   20    8 o   58.044   0.9578   33.634   0.7841   37.567   1.6404   30.032   1.5022   61.290   1.3383   54.799   1.3707 6.490810 1.915642 
1 1 1   -1   20    9 o  103.234   1.2033  105.993   1.7433   98.458   3.1949  115.043   3.8369   99.219   1.6100  107.249   1.7888 -8.030029 2.406651 
1 1 1   -1   20   10 o  360.524   3.1329  1301.14   15.971  1328.65   32.379  1274.35   31.516  364.283   4.4442  356.764   4.4169 7.518494 6.265745 
1 1 1   -1   20   11 o  137.897   1.4324  190.220   2.7932  191.690   5.5634  188.737   5.6095  138.432   2.0094  137.361   2.0419 1.070770 2.864791 
1 1 1   -1   20   12 o  114.655   1.2724  131.477   2.0603  142.206   4.2117  121.203   4.0335  119.234   1.7662  110.076   1.8322 9.157936 2.544821 
1 1 1   -1   20   13 o  187.320   1.8689  346.559   4.8546  312.379   8.4910  392.190   11.336  176.689   2.4028  197.952   2.8632 -21.26340 3.737868 
1 1 1   -1   20   14 o  252.750   2.3303  638.698   8.3188  599.344   16.017  681.222   17.308  244.663   3.2734  260.836   3.3177 -16.17281 4.660698 
1 1 1   -1   20   15 o   60.866   1.0265   36.920   0.8780   43.733   1.8770   30.932   1.6497   66.122   1.4193   55.609   1.4833 10.51371 2.052953 
1 1 1   -1   20   16 o  108.780   1.2977  118.235   1.9941  111.873   3.8461  125.086   4.1411  105.745   1.8186  111.815   1.8518 -6.069298 2.595426 
1 1 1   -1   20   17 o   78.746   1.1265   61.969   1.2511   60.574   2.3839   63.510   2.6327   77.815   1.5317   79.677   1.6521 -1.861755 2.252936 
1 1 1   -1   20   18 o  160.311   1.8566  257.221   4.1975  256.647   8.0425  257.848   8.7798  160.131   2.5112  160.492   2.7353 -0.3610229 3.713208 
1 1 1   -1   20   19 o  137.061   2.3063   0.0000   0.0000  ?   ?   188.022   6.3222  ?   ?   137.061   2.3063      ?      ? 
1 1 1   -1   20   20 o  195.761   2.8309  383.803   11.084  383.803   11.084  ?   ?   195.761   2.8309  ?   ?       ?      ? 
1 1 1   -1   20   21 o  214.698   2.1198  460.601   6.4194  493.473   13.603  431.225   12.156  221.924   3.0647  207.473   2.9295 14.45102 4.239661 
1 1 1   -1   20   22 o  123.827   1.5256  153.582   2.6448  154.313   4.8968  152.724   5.7508  124.160   1.9720  123.495   2.3284 0.6651688 3.051203 
1 1 1   -1   20   23 o  116.813   1.6495  133.356   2.6418  114.085   4.4605  161.348   6.4788  106.736   2.0895  126.890   2.5529 -20.15416 3.299037 
1 1 1   -1   20   24 o  132.118   2.1392  174.917   5.6525  174.917   5.6525  ?   ?   132.118   2.1392  ?   ?       ?      ? 
1 1 1   -1   20   25 f   70.976   1.2498   50.529   1.2339   51.115   2.2426   49.812   2.7433   71.446   1.5694   70.505   1.9455 0.9417496 2.499573 
1 1 1   -1   20   26 o   99.819   1.3972   99.928   1.9703  106.758   3.9997   93.297   3.8830  103.186   1.9381   96.452   2.0129 6.734779 2.794309 
1 1 1   -1   20   27 o   28.417   1.7987   8.4801   0.6750   6.0948   1.5022   10.426   1.2257   24.592   3.0543   32.241   1.9009 -7.649271 3.597490 
1 1 1   -1   20   28 o   20.546   2.1229   4.3769   0.5831   4.8138   1.0660   3.8492   1.2872   21.876   2.4364   19.215   3.4771 2.661835 4.245710 
1 1 1   -1   20   29 o   65.512   1.3601   43.235   1.2511   45.309   2.3839   40.944   2.6327   67.191   1.7739   63.832   2.0622 3.358906 2.720211 
1 1 1   -1   20   30 o   77.313   1.3863   59.770   1.4997   74.293   3.2563   47.370   2.7802   85.987   1.8935   68.638   2.0252 17.34956 2.772520 
1 1 1   -1   20   31 o   57.620   1.3812   33.669   1.1084   36.624   2.0859   30.318   2.3654   60.377   1.7274   54.862   2.1558 5.515034 2.762482 
1 1 1   -1   20   32 o   76.433   1.3734   58.893   1.4828   60.979   2.9276   56.752   3.0044   77.822   1.8810   75.043   2.0018 2.779686 2.746855 
1 1 1   -1   20   33 o   26.615   2.2098   7.4761   0.7885   8.9057   1.4408   5.7477   1.7418   29.635   2.4308   23.595   3.6910 6.039631 4.419563 
1 1 1   -1   20   34 o   43.418   1.8058   19.827   1.0559   24.803   2.0029   14.279   2.2333   49.518   2.0224   37.319   2.9923 12.19939 3.611639 
1 1 1   -1   20   35 o   62.583   1.6426   39.718   1.4491   43.782   3.0874   36.124   2.7310   65.574   2.3541   59.592   2.2914 5.982735 3.285182 
1 1 1   -1   20   36 o   39.525   1.8245   16.152   1.0037   17.590   1.8893   14.521   2.1412   41.528   2.2747   37.522   2.8532 4.006157 3.648996 
1 1 1   -1   20   37 o   16.913   3.2103   3.2387   0.7839   3.2010   1.5391   3.2778   1.5974   16.827   4.4889   16.999   4.5907 -0.1718693 6.420678 
1 1 1   -1   20   38 o   18.926   3.7916   4.1225   1.1084   2.3654   2.0490   6.1931   2.4146   14.919   5.3680   22.933   5.3562 -8.013579 7.583151 
1 1 1   -1   20   39 o   14.792   2.9807   2.2205   0.7700   0.2089   1.4438   4.5189   1.6497   9.7018   4.1585   19.882   4.2714 -10.18059 5.961384 
1 1 1   -1   20   40 o   21.023   3.4505   5.1320   0.9531   4.2701   1.5391   6.5341   2.5037   19.238   4.1194   22.808   5.5366 -3.569582 6.900980 
1 1 1   -1   20   41 o   14.133   3.8349   2.2184   1.0717   2.3040   1.9722   2.1166   2.3470   14.163   5.2466   14.102   5.5947 0.6157017E-01 7.669896 
1 1 1   -1   20   42 o   11.972   3.9763  -0.6879   1.5613  -0.2611   2.4084  -1.4746   4.4390   10.967   4.9904   12.977   6.1918 -2.009529 7.952510 
1 1 1   -1   21    1 o  233.607   2.1396  545.809   7.0675  534.792   13.959  557.107   14.316  231.219   3.0186  235.994   3.0330 -4.774323 4.279156 
1 1 1   -1   21    2 o  347.550   3.2566  1213.32   14.747  1228.35   24.029  1189.43   38.176  350.406   3.4288  344.695   5.5376 5.710663 6.513181 
1 1 1   -1   21    3 o  141.993   1.6727  198.335   3.1920  184.252   5.2808  219.857   8.0701  135.730   1.9453  148.255   2.7217 -12.52533 3.345433 
1 1 1   -1   21    4 f  204.954   2.0628  421.190   5.5092  424.486   8.9641  415.936   14.294  206.011   2.1756  203.896   3.5052 2.115524 4.125526 
1 1 1   -1   21    5 o  236.382   2.4148  558.786   7.2246  558.078   11.373  560.019   19.808  236.207   2.4073  236.558   4.1868 -0.3505554 4.829518 
1 1 1   -1   21    6 o  415.420   4.1365  1720.94   21.289  1702.75   32.784  1754.63   60.712  412.487   3.9740  418.353   7.2561 -5.865540 8.273032 
1 1 1   -1   21    7 o  216.833   2.2563  480.198   6.3948  516.068   10.697  426.879   15.901  227.138   2.3547  206.529   3.8495 20.60887 4.512552 
1 1 1   -1   21    8 o  159.631   1.9269  253.750   3.8852  250.629   6.0826  259.267   10.755  158.296   1.9213  160.966   3.3408 -2.669952 3.853851 
1 1 1   -1   21    9 o  365.143   3.1150  1334.37   16.077  1367.05   32.956  1303.23   31.390  369.502   4.4596  360.785   4.3502 8.716644 6.229922 
1 1 1   -1   21   10 o  229.809   2.0923  528.540   6.7976  534.663   13.455  522.289   13.738  231.156   2.9104  228.461   3.0066 2.695313 4.184558 
1 1 1   -1   21   11 o  315.193   2.8127  994.261   12.531  1030.22   25.716  960.085   24.441  320.744   4.0088  309.641   3.9466 11.10327 5.625484 
1 1 1   -1   21   12 o  195.000   1.8590  380.560   5.1249  382.989   10.125  378.071   10.377  195.632   2.5878  194.368   2.6695 1.264572 3.717933 
1 1 1   -1   21   13 o  274.348   2.4970  751.316   9.6467  708.879   18.057  799.991   20.711  266.073   3.3933  282.624   3.6641 -16.55157 4.994019 
1 1 1   -1   21   14 o   66.298   0.9730   44.008   0.9108   41.097   1.8186   46.928   1.8248   64.099   1.4186   68.496   1.3320 -4.397278 1.945948 
1 1 1   -1   21   15 o  191.773   1.9301  367.466   5.2258  344.116   10.005  392.995   10.939  185.410   2.6982  198.137   2.7606 -12.72621 3.860183 
1 1 1   -1   21   16 o  116.876   1.4149  136.663   2.3382  140.243   4.7309  133.165   4.6234  118.389   1.9980  115.362   2.0038 3.026360 2.829751 
1 1 1   -1   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   21   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   21   19 f  131.717   2.2716   0.0000   0.0000  ?   ?   173.657   5.9843  ?   ?   131.717   2.2716      ?      ? 
1 1 1   -1   21   20 o  168.774   2.5464  285.210   8.5954  285.210   8.5954  ?   ?   168.774   2.5464  ?   ?       ?      ? 
1 1 1   -1   21   21 o   84.769   1.7341   71.909   2.9399   71.909   2.9399  ?   ?    84.769   1.7341  ?   ?       ?      ? 
1 1 1   -1   21   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   21   23 o  152.596   3.5110  233.963   10.715  233.963   10.715  ?   ?   152.596   3.5110  ?   ?       ?      ? 
1 1 1   -1   21   24 o   74.214   1.2328   54.316   1.2616   48.879   2.1750   61.827   3.0044   69.871   1.5564   78.558   1.9122 -8.687401 2.465574 
1 1 1   -1   21   25 o  121.431   1.6392  147.805   2.8122  154.294   5.8245  141.748   5.4374  123.999   2.3486  118.862   2.2873 5.137581 3.278360 
1 1 1   -1   21   26 o   60.140   1.3193   36.277   1.1069   36.425   2.0244   36.099   2.4422   60.290   1.6789   59.990   2.0355 0.2995377 2.638596 
1 1 1   -1   21   27 o  105.370   1.5306  112.314   2.2556  124.459   4.3499   99.235   4.6848  111.371   1.9529   99.369   2.3573 12.00154 3.061141 
1 1 1   -1   21   28 o   41.072   1.5522   16.824   0.8952   14.448   1.6435   19.667   1.9661   37.915   2.1674   44.230   2.2225 -6.315773 3.104406 
1 1 1   -1   21   29 o   35.619   1.8091   13.493   0.8107   15.799   1.3578   10.076   2.0122   39.681   1.7109   31.556   3.1882 8.124165 3.618266 
1 1 1   -1   21   30 o   21.211   3.0064   4.6751   0.8540   3.9045   1.4838   5.7201   2.0122   19.200   3.9962   23.222   4.4928 -4.022383 6.012867 
1 1 1   -1   21   31 o   15.209   3.3396   2.3846   0.7980   2.7279   1.3916   1.9231   1.8708   15.985   4.2703   14.433   5.1357 1.552262 6.679099 
1 1 1   -1   21   32 o   13.713   3.3276   1.7481   0.7782   2.2057   1.2380   0.9738   2.0951   14.401   4.1004   13.025   5.2419 1.375466 6.655127 
1 1 1   -1   21   33 o   35.864   2.0271   13.162   1.0063   13.354   1.8094   12.921   2.2671   36.251   2.4957   35.478   3.1951 0.7728996 4.054287 
1 1 1   -1   21   34 o   43.886   1.7564   19.659   1.0820   20.407   2.0521   18.825   2.2886   44.830   2.2887   42.942   2.6648 1.888477 3.512755 
1 1 1   -1   21   35 o   43.474   1.5889   19.220   0.9765   20.008   1.9937   18.463   1.9139   44.347   2.2479   42.601   2.2463 1.746365 3.177823 
1 1 1   -1   21   36 o   46.189   1.8549   22.043   1.2027   24.146   2.3470   19.833   2.4668   48.556   2.4168   43.823   2.8145 4.733402 3.709795 
1 1 1   -1   21   37 o   19.573   3.4426   4.1779   0.9075   2.9184   1.4653   6.2269   2.3839   16.063   4.4232   23.082   5.2766 -7.019022 6.885243 
1 1 1   -1   21   38 o   10.638   3.2023   0.2638   0.7942  -0.4024   1.2933   1.3240   2.0582   8.3283   3.7364   12.948   5.2018 -4.619337 6.404621 
1 1 1   -1   21   39 o   32.099   2.3376   10.945   1.0540   12.061   2.3101   10.009   1.9384   33.504   3.4475   30.693   3.1578 2.811546 4.675154 
1 1 1   -1   21   40 o   21.421   3.4774   5.4311   1.0134   4.8230   1.7818   6.2331   2.3501   20.290   4.5091   22.552   5.2951 -2.262045 6.954805 
1 1 1   -1   21   41 o   8.6496   2.8063  -0.7747   0.7906  -0.2120   1.6189  -1.3117   1.5452   9.3902   4.1973   7.9090   3.7261 1.481130 5.612597 
1 1 1   -1   22    1 o  244.369   2.2107  597.373   7.6395  607.908   15.412  587.019   15.148  246.505   3.1261  242.233   3.1267 4.272400 4.421461 
1 1 1   -1   22    2 o  273.004   2.7896  748.239   9.6455  754.820   15.243  736.898   26.266  274.692   2.7746  271.316   4.8404 3.376709 5.579248 
1 1 1   -1   22    3 o  268.668   2.6549  734.401   9.4291  782.969   15.941  664.071   23.083  279.762   2.8490  257.574   4.4809 22.18869 5.309857 
1 1 1   -1   22    4 o  242.063   2.3816  594.208   7.6435  626.506   12.915  547.375   18.727  250.259   2.5803  233.866   4.0038 16.39291 4.763175 
1 1 1   -1   22    5 o  148.180   1.6504  212.026   2.9810  196.036   4.4452  244.580   9.0501  140.004   1.5875  156.355   2.8941 -16.35196 3.300898 
1 1 1   -1   22    6 o  167.765   1.7753  288.060   3.9087  313.181   6.6017  251.600   9.5816  176.952   1.8654  158.578   3.0211 18.37399 3.550598 
1 1 1   -1   22    7 o  186.022   2.0880  348.995   5.2691  363.574   9.1699  329.303   12.386  190.642   2.4050  181.402   3.4140 9.240097 4.176088 
1 1 1   -1   22    8 o  364.932   3.4890  1346.35   16.690  1390.90   27.587  1278.12   42.252  372.776   3.7001  357.089   5.9162 15.68768 6.978014 
1 1 1   -1   22    9 o  167.692   1.6394  280.090   3.8648  262.137   7.1547  301.182   8.4050  161.876   2.2099  173.507   2.4221 -11.63086 3.278762 
1 1 1   -1   22   10 o  263.309   2.4457  693.514   9.1004  729.427   18.733  659.586   17.698  269.932   3.4700  256.686   3.4474 13.24609 4.891311 
1 1 1   -1   22   11 o  131.762   1.4199  173.640   2.6441  183.411   5.3883  164.226   5.1917  135.401   1.9898  128.123   2.0261 7.277954 2.839720 
1 1 1   -1   22   12 o   46.327   0.9627   21.295   0.6246   17.240   1.1459   26.155   1.3732   41.517   1.3800   51.137   1.3427 -9.620056 1.925389 
1 1 1   -1   22   13 o  227.221   2.1405  516.758   6.8677  513.125   13.277  520.651   14.226  226.402   2.9322  228.040   3.1193 -1.638321 4.281098 
1 1 1   -1   22   14 o  173.377   1.7342  300.685   4.2489  294.125   8.2606  307.633   8.7490  171.433   2.4093  175.320   2.4952 -3.887283 3.468494 
1 1 1   -1   22   15 o  203.676   2.0978  415.263   6.0348  448.140   12.352  383.858   11.800  211.560   2.9194  195.792   3.0133 15.76825 4.195565 
1 1 1   -1   22   16 o  102.057   2.5164  104.254   5.1364  104.254   5.1364  ?   ?   102.057   2.5164  ?   ?       ?      ? 
1 1 1   -1   22   17 o  121.412   2.9477  147.594   7.1578  147.594   7.1578  ?   ?   121.412   2.9477  ?   ?       ?      ? 
1 1 1   -1   22   18 o   49.136   1.0673   24.041   0.7384   21.212   1.3824   27.285   1.5852   46.048   1.5011   52.225   1.5176 -6.177425 2.134555 
1 1 1   -1   22   19 o  206.115   2.9212  425.530   12.042  425.530   12.042  ?   ?   206.115   2.9212  ?   ?       ?      ? 
1 1 1   -1   22   20 o  119.739   2.0037  143.499   4.7985  143.499   4.7985  ?   ?   119.739   2.0037  ?   ?       ?      ? 
1 1 1   -1   22   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   22   22 o   64.696   1.5139   41.814   1.3801   39.841   2.5989   44.049   2.9430   63.076   2.0602   66.316   2.2189 -3.240562 3.027823 
1 1 1   -1   22   23 o  139.782   1.6984  196.053   3.3429  198.768   6.3775  193.063   7.0257  140.820   2.2644  138.744   2.5319 2.076157 3.396762 
1 1 1   -1   22   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   22   25 o   87.349   1.1894   76.596   1.4565   78.456   2.7310   74.471   3.1212   88.501   1.5429   86.197   1.8105 2.303749 2.378741 
1 1 1   -1   22   26 o  137.962   1.7314  191.514   3.3582  195.321   6.3652  187.263   7.1086  139.460   2.2821  136.465   2.6046 2.994751 3.462892 
1 1 1   -1   22   27 o   17.397   2.8171   3.3124   0.6734   4.1933   1.1090   1.9507   1.7142   20.405   2.7174   14.389   4.9355 6.015945 5.634151 
1 1 1   -1   22   28 o   27.033   1.7869   7.3928   0.6789   8.2360   1.3455   6.5341   1.3701   28.609   2.3516   25.457   2.6910 3.151318 3.573743 
1 1 1   -1   22   29 o   20.839   2.6482   4.5407   0.7541   5.5818   1.5237   3.5205   1.4930   23.468   3.2464   18.209   4.1848 5.258713 5.296376 
1 1 1   -1   22   30 o   55.325   1.2526   30.826   0.9699   37.481   2.0214   24.687   1.8647   61.097   1.6542   49.554   1.8815 11.54264 2.505298 
1 1 1   -1   22   31 o   25.523   2.5253   7.0804   0.8193   3.9168   1.6159   10.334   1.6620   19.100   4.3293   31.946   2.6012 -12.84604 5.050659 
1 1 1   -1   22   32 o   30.621   2.1257   9.4747   0.9028   8.7429   1.5882   10.439   2.0920   29.323   2.7082   31.918   3.2771 -2.595470 4.251330 
1 1 1   -1   22   33 f   19.101   3.0223   3.8543   0.7779   2.9522   1.3240   5.1395   1.8862   16.492   4.0404   21.710   4.4958 -5.217791 6.044611 
1 1 1   -1   22   34 o   39.696   1.7761   16.171   0.9875   18.426   1.9538   13.867   1.9968   42.575   2.2945   36.816   2.7118 5.758987 3.552295 
1 1 1   -1   22   35 o   36.422   1.7321   13.556   0.8888   13.609   1.6957   13.498   1.8678   36.536   2.3207   36.308   2.5721 0.2279968 3.464293 
1 1 1   -1   22   36 o   34.046   2.1217   12.056   1.0132   12.254   1.9016   11.830   2.1688   34.443   2.7604   33.648   3.2228 0.7953110 4.243433 
1 1 1   -1   22   37 o   17.802   4.0076   3.6902   1.1234   3.5328   2.0122   3.8891   2.5436   17.444   5.3003   18.159   6.0127 -0.7151279 8.015300 
1 1 1   -1   22   38 o   15.630   3.4195   2.8154   0.8596   3.4468   1.5483   2.0275   1.9323   17.279   4.4534   13.980   5.1904 3.298396 6.839056 
1 1 1   -1   22   39 o   23.863   2.9447   6.5525   0.9425   7.8551   1.8002   5.1210   1.9784   27.029   3.3301   20.698   4.8574 6.331381 5.889328 
1 1 1   -1   22   40 o   17.033   3.4546   2.7576   1.1480  -1.1704   2.1565   7.2284   2.4545   9.7688   4.5470   24.296   5.2020 -14.52754 6.909133 
1 1 1   -1   22   41 o   21.151   3.4457   5.4632   1.0222   3.7417   1.8893   7.4926   2.2272   17.251   5.1148   25.052   4.6185 -7.800215 6.891431 
1 1 1   -1   23    1 o  221.284   2.0259  489.510   6.3342  474.249   12.279  505.771   13.084  217.725   2.8198  224.842   2.9095 -7.116196 4.051728 
1 1 1   -1   23    2 o  175.728   1.9585  308.973   4.7587  309.243   8.4818  308.628   10.841  175.825   2.4120  175.632   3.0863 0.1927490 3.917019 
1 1 1   -1   23    3 o  263.120   2.8170  698.044   10.284  742.975   18.939  644.653   22.505  272.482   3.4752  253.758   4.4344 18.72380 5.633958 
1 1 1   -1   23    4 o  349.154   3.3709  1232.47   15.362  1273.13   25.264  1169.37   39.196  356.678   3.5416  341.630   5.7366 15.04822 6.741730 
1 1 1   -1   23    5 o  224.559   2.2702  515.602   6.6912  557.887   11.280  453.949   16.447  236.155   2.3883  212.963   3.8616 23.19208 4.540492 
1 1 1   -1   23    6 o   92.656   1.2684   83.958   1.4507   79.629   2.1995   92.344   4.2609   89.231   1.2325   96.080   2.2173 -6.849548 2.536866 
1 1 1   -1   23    7 o  423.713   4.2247  1808.10   22.345  1828.63   34.889  1771.52   62.153  427.367   4.0818  420.060   7.3981 7.307098 8.449423 
1 1 1   -1   23    8 o  308.386   3.2825  941.333   12.471  915.339   19.016  990.867   36.234  302.422   3.1439  314.350   5.7634 -11.92737 6.565089 
1 1 1   -1   23    9 o  128.126   1.5855  166.688   2.6184  174.480   4.2670  154.313   6.7768  132.074   1.6154  124.178   2.7287 7.896240 3.170977 
1 1 1   -1   23   10 o  213.807   1.9704  457.599   5.9563  464.781   11.827  450.312   11.999  215.500   2.7441  212.114   2.8285 3.386276 3.940884 
1 1 1   -1   23   11 o   82.572   1.0331   66.770   1.1837   53.364   2.0613   84.852   2.7802   73.042   1.4110   92.103   1.5093 -19.06080 2.066139 
1 1 1   -1   23   12 o  126.608   1.3931  158.675   2.4582  143.610   4.3684  178.062   5.6218  119.812   1.8230  133.403   2.1071 -13.59058 2.786223 
1 1 1   -1   23   13 f  181.533   1.8920  329.631   4.8541  345.634   9.9748  314.462   9.4556  185.821   2.6840  177.245   2.6674 8.576202 3.783993 
1 1 1   -1   23   14 o   76.095   1.1604   57.704   1.2375   55.139   2.2671   60.786   2.7249   74.243   1.5268   77.948   1.7479 -3.704521 2.320839 
1 1 1   -1   23   15 o   40.022   1.2696   15.970   0.6984   15.630   1.2196   16.426   1.6343   39.528   1.5427   40.517   2.0168 -0.9884796 2.539182 
1 1 1   -1   23   16 o  115.510   1.6243  130.431   2.5842  110.438   4.4052  158.804   6.2515  105.057   2.0966  125.963   2.4815 -20.90561 3.248621 
1 1 1   -1   23   17 o   79.728   1.2070   63.601   1.3599   67.307   2.7556   59.990   2.6849   82.022   1.6798   77.434   1.7337 4.588043 2.413993 
1 1 1   -1   23   18 o  156.139   2.4623   0.0000   0.0000  ?   ?   244.070   7.6892  ?   ?   156.139   2.4623      ?      ? 
1 1 1   -1   23   19 o   59.161   1.8304   0.0000   0.0000  ?   ?    35.024   2.1658  ?   ?    59.161   1.8304      ?      ? 
1 1 1   -1   23   20 o   24.233   1.7989   5.7899   0.6077   4.8323   1.0752   7.0349   1.3978   21.966   2.4474   26.501   2.6372 -4.534451 3.597874 
1 1 1   -1   23   21 o   53.221   1.4820   29.741   1.0375   41.813   2.0613   17.507   2.0890   64.639   1.5945   41.803   2.4986 22.83555 2.963997 
1 1 1   -1   23   22 o  196.705   2.8064  388.156   11.041  388.156   11.041  ?   ?   196.705   2.8064  ?   ?       ?      ? 
1 1 1   -1   23   23 o   66.621   1.2972   44.801   1.1759   46.697   2.0582   42.274   2.7433   68.296   1.5068   64.945   2.1120 3.351303 2.594453 
1 1 1   -1   23   24 o   22.566   2.5567   5.7168   0.6892   7.1946   1.1581   3.5451   1.7019   26.783   2.1621   18.348   4.6338 8.434656 5.113414 
1 1 1   -1   23   25 o  101.814   1.4258  104.121   2.0488  109.910   4.0520   98.199   4.1441  104.693   1.9352   98.935   2.0944 5.757774 2.851533 
1 1 1   -1   23   26 o   37.834   1.4336   14.551   0.7519   17.919   1.5084   11.204   1.4991   42.271   1.7841   33.397   2.2444 8.874008 2.867160 
1 1 1   -1   23   27 o   13.123   2.9395   1.6737   0.6406   2.3316   1.2104   0.9339   1.3609   14.887   3.9850   11.358   4.3223 3.529549 5.878992 
1 1 1   -1   23   28 o   48.220   1.5266   22.790   1.0171   17.262   1.7541   30.419   2.4207   41.440   2.1164   55.000   2.2007 -13.55994 3.053219 
1 1 1   -1   23   29 o   39.178   1.5942   15.625   0.8081   16.174   1.3179   14.755   2.0890   40.142   1.6415   38.214   2.7333 1.928131 3.188327 
1 1 1   -1   23   30 o   74.274   1.5305   55.667   1.5639   56.162   2.7648   55.023   3.6004   74.731   1.8498   73.817   2.4387 0.9144516 3.060914 
1 1 1   -1   23   31 o   36.216   1.9505   12.722   0.9487   10.138   1.5299   16.942   2.4975   31.654   2.4165   40.778   3.0623 -9.123861 3.900945 
1 1 1   -1   23   32 o   32.313   2.0533   10.471   0.8915   9.6706   1.4746   11.695   2.2548   30.884   2.3873   33.742   3.3413 -2.858097 4.106508 
1 1 1   -1   23   33 o   41.604   1.7975   17.254   1.0084   15.587   1.6681   19.802   2.5498   39.230   2.1261   43.978   2.8989 -4.748146 3.594959 
1 1 1   -1   23   34 o   54.784   1.6322   30.391   1.2406   29.215   2.2057   31.903   2.8355   53.677   2.0546   55.890   2.5366 -2.213531 3.264324 
1 1 1   -1   23   35 o   60.757   1.7133   37.614   1.4272   36.763   2.4822   38.766   3.3577   60.137   2.0638   61.376   2.7353 -1.239674 3.426546 
1 1 1   -1   23   36 o   14.329   3.6746   2.0794   0.9485   1.8555   1.6988   2.3624   2.1473   13.574   4.8875   15.084   5.4885 -1.509301 7.349237 
1 1 1   -1   23   37 o   27.118   2.3147   7.7436   0.8861   8.4019   1.8002   7.1055   1.7449   28.291   3.1816   25.945   3.3627 2.345869 4.629319 
1 1 1   -1   23   38 o   19.878   3.4781   4.6863   0.9750   4.2731   1.9876   5.0842   1.9139   18.878   5.1308   20.878   4.6972 -2.000175 6.956253 
1 1 1   -1   23   39 o   35.915   2.5486   15.141   1.1117   19.335   1.9292   9.4372   2.6235   43.202   2.2328   28.628   4.5820 14.57368 5.097118 
1 1 1   -1   23   40 o   8.7181   2.7110  -0.0294   0.6349   0.0799   1.4285  -0.1167   1.1428   9.3077   4.0644   8.1285   3.5888 1.179245 5.422054 
1 1 1   -1   23   41 o   13.679   3.7363   2.1035   1.0254   2.0828   2.1289   2.1228   1.9784   13.695   5.3590   13.662   5.2078 0.3318691E-01 7.472665 
1 1 1   -1   24    1 o  130.427   1.3414  170.052   2.4730  176.569   5.0719  163.851   4.8261  132.864   1.9087  127.990   1.8853 4.874077 2.682824 
1 1 1   -1   24    2 o  193.654   2.1062  373.295   5.1370  368.265   8.0179  382.264   14.297  191.875   2.0894  195.432   3.6578 -3.556320 4.212486 
1 1 1   -1   24    3 o  394.719   3.7736  1558.47   19.046  1551.27   30.253  1570.71   51.416  393.669   3.8424  395.768   6.4957 -2.099121 7.547101 
1 1 1   -1   24    4 o  113.496   1.3361  130.504   2.0504  139.134   3.5819  118.951   4.7954  117.946   1.5185  109.046   2.1988 8.899315 2.672158 
1 1 1   -1   24    5 o   51.590   1.2724   25.990   0.8818   23.350   1.4469   30.109   2.2579   48.318   1.4973   54.863   2.0578 -6.544636 2.544865 
1 1 1   -1   24    6 o  138.657   1.6113  190.831   2.8472  186.645   4.4820  198.119   7.8059  136.603   1.6405  140.711   2.7738 -4.107407 3.222591 
1 1 1   -1   24    7 o  138.486   1.6637  193.242   3.2030  206.082   5.9351  178.188   6.9581  143.527   2.0676  133.445   2.6071 10.08189 3.327434 
1 1 1   -1   24    8 o   57.313   1.2068   30.812   0.8838   25.347   1.3425   41.343   2.5866   50.341   1.3334   64.285   2.0118 -13.94381 2.413576 
1 1 1   -1   24    9 o   73.147   1.2705   51.191   1.0807   47.189   1.5575   60.260   3.5297   68.689   1.1337   77.605   2.2742 -8.915916 2.541087 
1 1 1   -1   24   10 o   93.306   1.1921   86.892   1.5674   98.722   3.2993   76.186   2.9860   99.343   1.6606   87.269   1.7108 12.07339 2.384177 
1 1 1   -1   24   11 o  111.338   1.3046  123.419   2.0436  113.575   3.7939  134.913   4.4298  106.550   1.7803  116.125   1.9073 -9.575188 2.609135 
1 1 1   -1   24   12 o  130.265   1.4325  169.232   2.6309  188.102   5.5818  152.408   4.9766  137.111   2.0355  123.419   2.0161 13.69196 2.864985 
1 1 1   -1   24   13 o  172.613   1.7980  298.140   4.3841  294.829   8.5033  301.664   9.0501  171.629   2.4772  173.598   2.6066 -1.969711 3.595995 
1 1 1   -1   24   14 o  166.205   1.7884  276.077   4.1975  256.429   8.0763  297.339   8.7398  160.057   2.5229  172.352   2.5355 -12.29445 3.576834 
1 1 1   -1   24   15 o  203.878   2.1841  415.316   6.2740  398.500   11.824  434.325   13.366  199.501   2.9634  208.254   3.2091 -8.752563 4.368105 
1 1 1   -1   24   16 o   34.373   1.5657   12.512   0.6979   15.765   1.2564   8.4480   1.5698   39.698   1.5825   29.048   2.7020 10.64939 3.131341 
1 1 1   -1   24   17 o   53.266   1.1632   28.297   0.8696   23.249   1.6343   34.038   1.8586   48.204   1.6952   58.328   1.5932 -10.12390 2.326349 
1 1 1   -1   24   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   24   19 o   29.662   1.5581   8.8833   0.6451   10.555   1.2933   7.2192   1.2872   32.474   1.9913   26.851   2.3969 5.623446 3.116147 
1 1 1   -1   24   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   24   21 o   86.341   1.9160   74.643   3.3085   74.643   3.3085  ?   ?    86.341   1.9160  ?   ?       ?      ? 
1 1 1   -1   24   22 o   69.916   1.2955   48.906   1.2763   47.886   2.4177   50.046   2.7034   69.150   1.7481   70.682   1.9123 -1.532036 2.590948 
1 1 1   -1   24   23 o  142.136   2.5050  202.736   7.1209  202.736   7.1209  ?   ?   142.136   2.5050  ?   ?       ?      ? 
1 1 1   -1   24   24 o   21.154   1.9723   4.5595   0.5789   5.4528   1.1397   3.6372   1.1766   23.302   2.4455   19.007   3.0951 4.294752 3.944650 
1 1 1   -1   24   25 o   48.414   1.3728   23.325   0.8962   22.481   1.5053   24.567   2.2149   47.365   1.5890   49.463   2.2390 -2.098030 2.745540 
1 1 1   -1   24   26 o   10.689   2.5704   0.7703   0.5399   1.9200   1.0691  -0.4024   1.0906   13.568   3.7935   7.8100   3.4696 5.757608 5.140862 
1 1 1   -1   24   27 o   70.621   1.3026   49.063   1.2546   43.865   2.1105   56.681   3.0935   66.135   1.5956   75.106   2.0594 -8.971283 2.605188 
1 1 1   -1   24   28 o   12.051   3.2068   1.0114   0.6898   0.4792   1.0844   1.9415   1.8954   9.5065   3.7930   14.596   5.1717 -5.089112 6.413533 
1 1 1   -1   24   29 o   67.505   1.2951   45.869   1.2318   47.447   2.3777   44.172   2.5559   68.730   1.7298   66.280   1.9281 2.449615 2.590295 
1 1 1   -1   24   30 o   54.678   1.4960   30.101   1.1533   29.255   2.1903   31.043   2.4361   53.885   2.0324   55.472   2.1958 -1.587460 2.992025 
1 1 1   -1   24   31 o   30.304   2.0734   9.4132   0.8754   9.9840   1.6312   8.7521   1.8893   31.362   2.6007   29.245   3.2300 2.116192 4.146889 
1 1 1   -1   24   32 o   60.909   1.4874   36.932   1.2511   32.787   2.1596   42.639   2.9737   56.982   1.8950   64.836   2.2932 -7.853893 2.974870 
1 1 1   -1   24   33 o   12.710   3.4525   1.2566   0.8633   1.4991   1.4715   0.9124   2.0890   12.666   4.5499   12.754   5.1941 -0.8734798E-01 6.905076 
1 1 1   -1   24   34 o   12.688   3.3094   1.1641   0.8628  -0.2888   1.8555   2.4269   1.6128   10.378   4.5787   14.997   4.7796 -4.618975 6.618846 
1 1 1   -1   24   35 o   23.340   2.6875   5.7072   0.8734   5.0688   1.5452   6.5372   2.0091   21.952   3.5196   24.728   4.0624 -2.775927 5.375002 
1 1 1   -1   24   36 o   9.1126   2.8971  -1.3255   0.8013   0.9124   1.8831  -2.9829   1.3947   12.043   4.9227   6.1817   3.0562 5.861782 5.794233 
1 1 1   -1   24   37 o   14.120   3.3641   1.8747   0.8541   0.3410   1.5084   3.8769   1.9692   10.149   4.2964   18.091   5.1778 -7.942374 6.728174 
1 1 1   -1   24   38 o   16.424   3.6657   3.1604   0.9493   2.3869   1.7172   4.1165   2.1228   14.499   4.9404   18.348   5.4167 -3.848865 7.331313 
1 1 1   -1   24   39 o   44.985   1.7753   21.076   1.1278   19.989   2.1658   22.257   2.3531   43.805   2.4720   46.164   2.5487 -2.359245 3.550582 
1 1 1   -1   24   40 o   13.206   3.2929   1.7556   0.8310   3.2287   1.7357   0.4024   1.5944   16.194   4.9231   10.218   4.3744 5.976377 6.585812 
1 1 1   -1   25    1 o  201.872   1.9911  406.176   5.6619  375.275   10.598  441.618   12.156  193.664   2.7363  210.079   2.8932 -16.41498 3.982170 
1 1 1   -1   25    2 o  165.542   1.8413  272.182   3.8740  266.702   6.0856  281.782   10.660  163.288   1.8635  167.796   3.1764 -4.508987 3.682681 
1 1 1   -1   25    3 o  139.348   1.5181  196.912   2.8629  211.034   5.0196  178.167   6.6632  145.252   1.7279  133.445   2.4966 11.80748 3.036229 
1 1 1   -1   25    4 o  174.314   1.8889  307.437   4.3952  322.148   7.4772  286.458   10.663  179.451   2.0834  169.176   3.1514 10.27402 3.777811 
1 1 1   -1   25    5 o  279.659   2.7967  795.550   10.331  844.342   17.418  724.429   25.390  290.451   2.9985  268.866   4.7217 21.58472 5.593322 
1 1 1   -1   25    6 o   60.500   1.1594   35.279   0.8379   32.717   1.2319   40.729   2.6204   57.195   1.0769   63.805   2.0535 -6.609863 2.318705 
1 1 1   -1   25    7 o  103.548   1.3701  108.765   1.8303  113.556   2.9829  101.155   4.7370  106.551   1.3998  100.545   2.3557 6.006279 2.740161 
1 1 1   -1   25    8 o  100.074   1.5186  100.691   1.8335  101.735   2.7832   98.676   5.3729  100.853   1.3798   99.294   2.7056 1.558945 3.037112 
1 1 1   -1   25    9 o   89.122   1.4958   80.895   1.8077   89.097   3.2195   70.392   4.1226   94.375   1.7057   83.869   2.4578 10.50552 2.991649 
1 1 1   -1   25   10 o  117.410   1.7394  138.529   2.5055  139.840   3.8523  136.089   7.1670  118.234   1.6291  116.586   3.0737 1.647736 3.478717 
1 1 1   -1   25   11 o  230.767   2.3335  531.936   7.5722  511.266   14.110  555.878   16.343  225.960   3.1222  235.574   3.4688 -9.614883 4.666933 
1 1 1   -1   25   12 o   99.817   1.2383   99.122   1.7301   93.189   3.1427  106.389   3.8492   96.516   1.6281  103.119   1.8664 -6.603142 2.476694 
1 1 1   -1   25   13 o  203.149   2.0638  413.012   5.9265  399.455   11.581  427.220   12.137  199.738   2.8992  206.559   2.9380 -6.821442 4.127590 
1 1 1   -1   25   14 o   78.349   1.6071   60.989   1.7512   57.403   3.1150   65.593   3.9997   75.742   2.0563   80.955   2.4704 -5.212471 3.214196 
1 1 1   -1   25   15 o  162.436   2.3962  264.094   7.7844  264.094   7.7844  ?   ?   162.436   2.3962  ?   ?       ?      ? 
1 1 1   -1   25   16 o  140.795   1.6773  198.487   3.3355  200.307   6.5034  196.571   6.8475  141.462   2.2987  140.128   2.4433 1.334015 3.354625 
1 1 1   -1   25   17 o  219.529   2.2643  480.713   6.9797  452.177   12.853  514.624   15.274  212.455   3.0249  226.603   3.3702 -14.14766 4.528626 
1 1 1   -1   25   18 o   96.773   2.2332   0.0000   0.0000  ?   ?    93.754   4.3223  ?   ?    96.773   2.2332      ?      ? 
1 1 1   -1   25   19 o  114.278   1.4131  130.718   2.2818  130.074   4.4513  131.395   4.6817  113.992   1.9525  114.564   2.0433 -0.5718231 2.826145 
1 1 1   -1   25   20 o   50.236   1.6847   25.284   1.1453   25.292   1.9569   25.273   2.7617   50.261   1.9467   50.212   2.7501 0.4852676E-01 3.369360 
1 1 1   -1   25   21 o   38.490   1.4795   15.376   0.7573   18.134   1.3548   11.879   1.7172   42.560   1.5916   34.420   2.4946 8.140770 2.959046 
1 1 1   -1   25   22 o   67.297   1.2780   45.241   1.1643   44.639   1.9814   46.098   2.8232   66.774   1.4837   67.819   2.0814 -1.044922 2.556075 
1 1 1   -1   25   23 o   81.837   1.3129   67.423   1.5094   73.110   2.9338   61.397   3.1089   85.421   1.7172   78.254   1.9864 7.167336 2.625774 
1 1 1   -1   25   24 o   87.592   1.3023   76.463   1.5898   72.441   2.8508   81.534   3.5942   85.022   1.6765   90.161   1.9932 -5.139030 2.604549 
1 1 1   -1   25   25 o   36.959   1.5411   13.629   0.7753   13.167   1.3240   14.282   1.8708   36.231   1.8272   37.687   2.4821 -1.455505 3.082102 
1 1 1   -1   25   26 o   9.1627   2.7460   0.0277   0.6210  -0.2796   1.2964   0.3103   1.1919   8.8127   3.8598   9.5127   3.9070 -0.7000055 5.492067 
1 1 1   -1   25   27 o   31.419   1.9631   10.241   0.7775   11.059   1.2564   8.9119   2.0398   33.187   1.8930   29.652   3.4396 3.535343 3.926103 
1 1 1   -1   25   28 o   18.398   2.7811   3.5646   0.7022   3.8891   1.2626   3.1580   1.5821   19.580   3.2241   17.215   4.5325 2.365629 5.562214 
1 1 1   -1   25   29 o   57.798   1.4411   33.682   1.1503   34.053   2.0521   33.208   2.6173   58.209   1.7627   57.386   2.2805 0.8229256 2.882281 
1 1 1   -1   25   30 o   87.997   1.4394   77.744   1.7747   74.103   3.2471   82.133   3.9137   85.782   1.8927   90.211   2.1692 -4.429657 2.878808 
1 1 1   -1   25   31 o   67.891   1.5382   46.940   1.4617   53.173   2.8692   40.467   2.9798   72.584   1.9765   63.198   2.3575 9.385738 3.076442 
1 1 1   -1   25   32 o   10.397   2.9316   0.0481   0.7187  -1.3548   1.3087   1.7572   1.5944   7.3182   3.4423   13.475   4.7464 -6.156698 5.863237 
1 1 1   -1   25   33 o   22.418   2.9523   5.4909   0.9012   7.4189   1.8432   3.6465   1.7633   26.730   3.4479   18.106   4.7934 8.624115 5.904595 
1 1 1   -1   25   34 o   14.813   3.2139   2.2631   0.7643   1.1674   1.3793   3.6250   1.7142   11.648   4.3732   17.978   4.7107 -6.329937 6.427701 
1 1 1   -1   25   35 o   32.929   2.2858   11.561   1.0158   12.936   1.8186   9.8212   2.3009   35.459   2.5644   30.398   3.7847 5.060884 4.571628 
1 1 1   -1   25   36 o   25.779   3.1753   7.6947   1.0385   9.1361   1.8002   5.7293   2.4545   29.585   3.0424   21.973   5.5743 7.612345 6.350505 
1 1 1   -1   25   37 o   23.520   3.2993   6.5867   1.0224   7.8827   1.7818   4.8415   2.3992   27.237   3.2708   19.803   5.7308 7.433817 6.598534 
1 1 1   -1   25   38 o   28.455   2.6556   8.8636   1.0571   7.0810   1.9999   10.863   2.2426   25.288   3.9543   31.622   3.5459 -6.334505 5.311246 
1 1 1   -1   25   39 o   29.542   2.3732   9.4805   0.9838   10.660   1.9569   8.2882   1.9784   31.562   3.1000   27.522   3.5941 4.039988 4.746334 
1 1 1   -1   25   40 o   31.796   2.5273   11.175   1.1285   11.391   2.1381   10.933   2.3900   32.339   3.3058   31.253   3.8237 1.085867 5.054572 
1 1 1   -1   26    1 o  295.177   2.5917  872.423   10.816  875.188   21.965  869.741   21.307  295.632   3.7149  294.721   3.6148 0.9105835 5.183379 
1 1 1   -1   26    2 f   81.387   1.2110   66.019   1.3542   64.564   2.3624   67.974   3.1734   80.343   1.4702   82.431   1.9249 -2.087860 2.422095 
1 1 1   -1   26    3 o  332.559   3.2406  1123.20   14.176  1179.07   23.676  1039.82   35.331  343.162   3.4497  321.955   5.4869 21.20636 6.481266 
1 1 1   -1   26    4 o  139.825   1.7579  197.077   3.4383  229.973   6.8659  164.079   6.8874  151.607   2.2644  128.043   2.6895 23.56349 3.515797 
1 1 1   -1   26    5 o  194.871   2.0929  376.958   5.2447  367.657   8.3251  392.795   14.174  191.693   2.1715  198.049   3.5785 -6.355774 4.185762 
1 1 1   -1   26    6 o  144.152   1.8546  198.907   3.0750  183.970   4.4052  233.438   10.184  135.615   1.6242  152.689   3.3348 -17.07437 3.709264 
1 1 1   -1   26    7 o  342.208   3.5378  1179.35   15.385  1192.79   24.419  1156.47   41.583  345.109   3.5379  339.306   6.1276 5.802765 7.075596 
1 1 1   -1   26    8 o  165.342   2.1442  270.662   4.1940  264.880   6.2147  282.664   12.899  162.714   1.9097  167.970   3.8398 -5.255783 4.288449 
1 1 1   -1   26    9 o  137.823   1.8824  192.510   3.2633  198.900   5.1671  181.558   8.8566  141.000   1.8323  134.646   3.2888 6.354065 3.764808 
1 1 1   -1   26   10 o   35.055   1.4642   10.247   0.5942   6.8260   0.8172   19.366   2.1780   26.122   1.5641   43.988   2.4758 -17.86551 2.928442 
1 1 1   -1   26   11 o   86.426   1.5041   74.226   1.5482   73.203   2.3101   76.305   4.6940   85.547   1.3502   87.306   2.6883 -1.758842 3.008297 
1 1 1   -1   26   12 o  212.071   3.9930  450.806   16.936  450.806   16.936  ?   ?   212.071   3.9930  ?   ?       ?      ? 
1 1 1   -1   26   13 o  113.185   1.6469  128.395   2.6248  132.004   5.0350  124.465   5.4835  114.854   2.1919  111.517   2.4586 3.337570 3.293822 
1 1 1   -1   26   14 o  130.343   2.0905  170.010   5.4497  170.010   5.4497  ?   ?   130.343   2.0905  ?   ?       ?      ? 
1 1 1   -1   26   15 o  131.753   1.5576  173.877   2.8986  179.743   5.7139  167.839   5.8829  134.013   2.1319  129.492   2.2715 4.520935 3.115219 
1 1 1   -1   26   16 o  134.545   2.1634  181.186   5.8214  181.186   5.8214  ?   ?   134.545   2.1634  ?   ?       ?      ? 
1 1 1   -1   26   17 o   64.494   1.2406   41.517   1.1113   40.686   1.9907   42.569   2.5160   63.769   1.5608   65.219   1.9289 -1.450077 2.481286 
1 1 1   -1   26   18 o   37.805   1.3081   13.447   0.6510   10.485   1.0168   18.718   1.8094   32.370   1.5706   43.240   2.0923 -10.86979 2.616225 
1 1 1   -1   26   19 o   99.435   1.8938   0.0000   0.0000  ?   ?    98.980   3.7663  ?   ?    99.435   1.8938      ?      ? 
1 1 1   -1   26   20 o  100.292   1.9420  100.737   3.8953  100.737   3.8953  ?   ?   100.292   1.9420  ?   ?       ?      ? 
1 1 1   -1   26   21 o   42.099   1.4407   19.183   0.7675   26.367   1.4285   10.841   1.6589   51.324   1.3916   32.874   2.5231 18.45036 2.881449 
1 1 1   -1   26   22 o   14.066   3.0446   1.9236   0.6339   1.4684   1.0445   2.6266   1.6128   12.151   3.8437   15.981   4.7226 -3.829838 6.089112 
1 1 1   -1   26   23 o   17.172   2.6532   2.9912   0.5881   2.8600   0.9308   3.2164   1.5974   16.865   2.7595   17.479   4.5325 -0.6136189 5.306473 
1 1 1   -1   26   24 o   68.422   1.1407   46.481   1.0875   42.652   1.9354   51.391   2.4822   65.247   1.4831   71.597   1.7334 -6.349251 2.281316 
1 1 1   -1   26   25 o   35.167   1.4189   12.427   0.7042   11.336   1.3916   13.544   1.4254   33.598   2.0710   36.735   1.9401 -3.137119 2.837776 
1 1 1   -1   26   26 o   58.169   1.3283   34.065   1.0648   34.695   1.8954   33.257   2.4299   58.816   1.6113   57.523   2.1121 1.292374 2.656599 
1 1 1   -1   26   27 o   45.134   1.4783   20.158   0.9300   16.300   1.6497   25.144   2.1320   40.267   2.0484   50.001   2.1319 -9.733997 2.956559 
1 1 1   -1   26   28 o   14.076   3.2573   1.9795   0.7464   2.0152   1.5084   1.9446   1.4776   14.184   4.6301   13.968   4.5827 0.2164316 6.514565 
1 1 1   -1   26   29 o   46.543   1.5376   21.608   0.9621   20.561   1.6036   23.178   2.4054   45.215   1.7733   47.870   2.5124 -2.655136 3.075150 
1 1 1   -1   26   30 o   51.374   1.4569   26.331   1.0473   31.915   2.3501   21.842   1.8893   56.224   2.0899   46.525   2.0304 9.699013 2.913823 
1 1 1   -1   26   31 o   61.011   1.5239   37.286   1.2954   33.755   2.3009   41.834   2.9645   57.795   1.9906   64.226   2.3078 -6.430836 3.047711 
1 1 1   -1   26   32 o   62.436   1.6583   39.687   1.4463   40.452   2.6726   38.784   3.1519   63.186   2.1149   61.685   2.5548 1.500793 3.316583 
1 1 1   -1   26   33 o   25.221   2.9640   7.4700   0.8712   9.1546   1.4162   4.7770   2.2641   29.972   2.3625   20.471   5.4370 9.501413 5.928072 
1 1 1   -1   26   34 o   14.794   3.5958   2.2830   0.8822   2.0675   1.4899   2.5958   2.1627   13.931   4.6017   15.657   5.5267 -1.725736 7.191676 
1 1 1   -1   26   35 o   11.044   3.4836  -0.4197   1.0861  -1.0721   1.9384   0.4116   2.4699   9.5597   4.3954   12.528   5.4059 -2.967875 6.967287 
1 1 1   -1   26   36 o   24.372   2.9786   6.5572   0.9976   6.4696   2.1135   6.6355   1.8893   23.887   4.5877   24.857   3.8003 -0.9700012 5.957276 
1 1 1   -1   26   37 o   13.007   3.4635   1.6211   0.8775   1.0322   1.6773   2.2671   1.8401   11.678   4.6940   14.337   5.0941 -2.658956 6.927061 
1 1 1   -1   26   38 o   18.962   3.3643   4.2829   0.8965   3.6587   1.6435   5.0319   1.9722   17.509   4.6242   20.415   4.8879 -2.906162 6.728620 
1 1 1   -1   26   39 o   18.650   3.8466   4.4087   1.0851   3.3577   2.0183   5.6310   2.3470   16.349   5.3559   20.951   5.5225 -4.602015 7.693134 
1 1 1   -1   26   40 o   14.622   3.9240   2.5355   1.0642   2.2149   1.7265   3.0505   2.7740   13.706   4.9278   15.537   6.1080 -1.830290 7.848026 
1 1 1   -1   27    1 o  125.449   1.5528  157.146   2.5445  156.094   4.1318  158.831   6.6232  124.918   1.6538  125.979   2.6287 -1.060600 3.105672 
1 1 1   -1   27    2 o  292.227   2.9167  864.794   11.257  900.267   18.834  812.095   27.980  299.875   3.1404  284.579   4.9160 15.29611 5.833430 
1 1 1   -1   27    3 o  126.618   1.5462  160.705   2.5228  161.602   4.0520  159.225   6.6847  127.104   1.5940  126.133   2.6499 0.9713516 3.092314 
1 1 1   -1   27    4 o  292.125   3.0316  859.126   11.465  871.572   18.564  839.027   29.980  295.051   3.1459  289.199   5.1832 5.851990 6.063217 
1 1 1   -1   27    5 o  241.912   2.6149  589.214   8.1109  598.229   13.004  574.270   21.556  244.481   2.6595  239.342   4.5032 5.139099 5.229889 
1 1 1   -1   27    6 o  173.981   2.0759  303.017   4.4674  302.994   6.8936  303.059   12.693  174.024   1.9806  173.938   3.6489 0.8554077E-01 4.151752 
1 1 1   -1   27    7 o  145.145   1.8776  211.617   3.2923  213.215   4.9981  208.533   9.6461  145.990   1.7118  144.299   3.3424 1.690918 3.755234 
1 1 1   -1   27    8 o  109.682   1.4810  121.095   2.0793  123.221   3.3300  117.562   5.5357  110.988   1.5002  108.377   2.5539 2.610657 2.961948 
1 1 1   -1   27    9 o  231.332   2.6500  532.254   7.6879  522.151   11.935  550.545   21.605  228.392   2.6128  234.272   4.6112 -5.880402 5.299942 
1 1 1   -1   27   10 o  188.739   2.2416  354.166   5.2294  348.079   8.0210  365.568   15.025  186.503   2.1504  190.975   3.9338 -4.471436 4.483170 
1 1 1   -1   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   27   12 o  101.915   1.5918  102.709   2.2500   93.499   3.9444  114.939   5.2378   96.667   2.0402  107.164   2.4438 -10.49763 3.183506 
1 1 1   -1   27   13 o  135.071   1.5921  182.763   3.0366  189.401   5.9750  175.903   6.1747  137.571   2.1716  132.570   2.3288 5.000397 3.184249 
1 1 1   -1   27   14 o   17.270   2.4612   2.9989   0.5876   2.1811   1.0506   4.0366   1.3332   14.468   3.6330   20.071   3.3213 -5.603208 4.922352 
1 1 1   -1   27   15 o  129.368   1.5922  167.543   2.9116  168.668   5.7354  166.383   5.9136  129.811   2.2091  128.924   2.2934 0.8872375 3.184364 
1 1 1   -1   27   16 o  152.792   1.7177  233.430   3.6957  228.025   6.9673  239.536   7.8705  150.920   2.3083  154.663   2.5444 -3.743576 3.435408 
1 1 1   -1   27   17 o   74.594   1.2235   55.590   1.2880   61.259   2.6880   50.375   2.4730   78.239   1.7178   70.948   1.7428 7.290939 2.447081 
1 1 1   -1   27   18 f   54.880   1.1691   29.975   0.8996   27.992   1.6435   32.373   1.9876   52.889   1.5537   56.872   1.7474 -3.982780 2.338300 
1 1 1   -1   27   19 o   11.755   4.1689   1.1981   1.2319   1.1981   1.2319  ?   ?    11.755   4.1689  ?   ?       ?      ? 
1 1 1   -1   27   20 o  102.310   1.4824  104.719   2.1367  108.312   4.5435  101.530   4.0335  103.954   2.1853  100.665   2.0034 3.289284 2.964702 
1 1 1   -1   27   21 o   82.467   1.3435   68.463   1.5452   71.725   2.8692   64.656   3.3485   84.623   1.6953   80.312   2.0847 4.310921 2.686995 
1 1 1   -1   27   22 o   47.534   1.4143   23.153   0.9193   27.086   1.7172   18.622   1.9784   51.994   1.6514   43.074   2.2965 8.920197 2.828574 
1 1 1   -1   27   23 o   76.853   1.3718   59.314   1.4823   68.865   3.0597   50.338   2.8754   82.873   1.8460   70.833   2.0297 12.03952 2.743614 
1 1 1   -1   27   24 o   17.883   2.9814   3.4228   0.7923   4.8630   1.4346   1.6466   1.7695   21.944   3.2688   13.823   4.9869 8.121630 5.962768 
1 1 1   -1   27   25 o   46.408   1.4405   22.130   0.9035   25.037   1.6220   18.475   2.0398   49.965   1.6231   42.850   2.3801 7.114651 2.880924 
1 1 1   -1   27   26 o   29.969   1.9480   8.9620   0.7700   8.6077   1.2534   9.5263   1.9968   29.261   2.1417   30.676   3.2546 -1.415340 3.896083 
1 1 1   -1   27   27 o   53.307   1.5140   28.490   1.1333   27.064   2.0920   30.176   2.4730   51.876   2.0164   54.738   2.2589 -2.861832 3.027944 
1 1 1   -1   27   28 f   33.014   2.0162   10.815   0.9050   9.6737   1.5145   12.509   2.2487   30.952   2.4465   35.076   3.2055 -4.124012 4.032409 
1 1 1   -1   27   29 o   74.293   1.5067   55.678   1.5826   57.738   3.2072   53.671   3.1242   75.653   2.1197   72.933   2.1419 2.720009 3.013391 
1 1 1   -1   27   30 o   29.608   2.3982   8.7608   0.9367   7.8889   1.5022   10.205   2.4883   27.849   2.6971   31.368   3.9664 -3.518909 4.796490 
1 1 1   -1   27   31 o   78.575   1.5374   62.914   1.6941   71.381   3.3608   54.307   3.4161   84.016   2.0001   73.134   2.3355 10.88161 3.074852 
1 1 1   -1   27   32 o   19.673   3.3066   4.3239   0.9169   3.3515   1.8924   5.2378   1.7787   17.381   5.1089   21.964   4.1990 -4.583193 6.613118 
1 1 1   -1   27   33 o   25.168   2.2205   6.4276   0.7695   5.5511   1.3148   7.6646   1.8555   23.224   2.8308   27.112   3.4219 -3.888279 4.441002 
1 1 1   -1   27   34 o   39.234   1.9670   15.903   1.0907   15.679   2.1289   16.137   2.2364   38.975   2.7311   39.493   2.8314 -0.5187569 3.933925 
1 1 1   -1   27   35 o   14.191   3.3179   2.1941   0.7745   2.2856   1.4899   2.0951   1.6128   14.386   4.5948   13.997   4.7878 0.3893309 6.635898 
1 1 1   -1   27   36 o   39.075   1.8320   15.877   1.0091   14.380   2.0091   17.388   2.0275   37.158   2.7034   40.993   2.4730 -3.834808 3.663938 
1 1 1   -1   27   37 o   19.079   3.2419   4.2767   0.8692   3.5482   1.7111   5.0289   1.7664   17.282   4.7886   20.877   4.3714 -3.594889 6.483847 
1 1 1   -1   27   38 o   9.7903   3.1120  -0.3070   0.8733  -0.4854   1.5237  -0.0676   2.0459   8.8536   4.0095   10.727   4.7605 -1.873242 6.223988 
1 1 1   -1   27   39 o   12.296   3.6732   0.9347   1.1208   1.6189   2.0582   0.1167   2.4607   12.988   5.2086   11.603   5.1809 1.385079 7.346488 
1 1 1   -1   28    1 o   67.988   1.3100   45.803   1.0639   44.928   1.5882   47.579   3.2225   67.022   1.1848   68.954   2.3367 -1.931458 2.619952 
1 1 1   -1   28    2 o  180.599   2.2807  323.935   4.9126  318.674   7.3329  334.614   14.884  178.466   2.0544  182.732   4.0726 -4.265198 4.561428 
1 1 1   -1   28    3 o   15.451   2.2877   2.8012   0.4423   3.7018   0.6789   1.1182   1.2687   19.236   1.7647   11.665   4.2214 7.570949 4.575377 
1 1 1   -1   28    4 o  178.854   2.1955  317.781   4.8286  312.053   7.3728  328.651   13.993  176.599   2.0874  181.108   3.8631 -4.508850 4.391047 
1 1 1   -1   28    5 o  256.908   2.7415  668.375   8.9725  688.705   14.368  634.564   23.894  262.298   2.7388  251.518   4.7499 10.77917 5.482989 
1 1 1   -1   28    6 o  125.554   1.7947  157.196   2.6578  156.082   3.9475  159.492   8.1346  124.911   1.5801  126.198   3.2230 -1.286903 3.589486 
1 1 1   -1   28    7 o  206.700   2.4505  434.491   6.4613  453.756   10.411  402.975   17.031  212.922   2.4448  200.478   4.2476 12.44429 4.900960 
1 1 1   -1   28    8 o   87.431   1.3829   76.987   1.5183   78.299   2.3869   74.693   4.1718   88.475   1.3489   86.387   2.4146 2.087746 2.765841 
1 1 1   -1   28    9 o  139.019   2.1844  193.401   6.0733  193.401   6.0733  ?   ?   139.019   2.1844  ?   ?       ?      ? 
1 1 1   -1   28   10 o   97.441   2.9225   95.063   5.6955   95.063   5.6955  ?   ?    97.441   2.9225  ?   ?       ?      ? 
1 1 1   -1   28   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   28   12 o  135.714   2.0241  180.569   3.5890  168.103   5.7231  201.532   9.6246  129.602   2.2080  141.826   3.3931 -12.22411 4.048236 
1 1 1   -1   28   13 f  148.306   1.7253  218.960   3.5492  209.698   6.2945  230.934   8.1377  144.747   2.1743  151.865   2.6793 -7.118591 3.450525 
1 1 1   -1   28   14 o  131.428   1.5813  172.930   2.9384  177.752   5.8829  168.118   5.8706  133.261   2.2073  129.596   2.2650 3.664764 3.162611 
1 1 1   -1   28   15 o  236.320   2.3662  559.381   7.8978  545.771   15.246  574.009   16.386  233.353   3.2668  239.287   3.4239 -5.933960 4.732359 
1 1 1   -1   28   16 o   22.994   1.8069   5.2283   0.5766   4.7124   1.0107   5.9136   1.3425   21.694   2.3295   24.295   2.7629 -2.601320 3.613828 
1 1 1   -1   28   17 o  145.309   1.6662  211.234   3.4187  203.640   6.5679  219.479   7.1301  142.593   2.3030  148.025   2.4084 -5.431091 3.332331 
1 1 1   -1   28   18 o   27.145   2.2804   7.3820   1.2380   7.3820   1.2380  ?   ?    27.145   2.2804  ?   ?       ?      ? 
1 1 1   -1   28   19 o   52.106   1.3695   27.069   0.9980   25.749   1.8125   28.686   2.2211   50.706   1.7872   53.506   2.0755 -2.799770 2.738966 
1 1 1   -1   28   20 o   70.539   1.3594   48.151   1.3065   39.064   2.1658   61.968   3.2932   62.451   1.7340   78.628   2.0942 -16.17723 2.718852 
1 1 1   -1   28   21 o   34.931   1.5635   12.199   0.7589   11.858   1.3578   12.632   1.7203   34.390   1.9741   35.471   2.4249 -1.081223 3.126905 
1 1 1   -1   28   22 o   27.861   2.1540   8.1540   0.7958   10.150   1.4653   5.7815   1.7418   31.796   2.3043   23.926   3.6400 7.869490 4.308074 
1 1 1   -1   28   23 o   95.309   1.3770   91.219   1.8510   93.082   3.5789   89.223   3.8339   96.332   1.8576   94.286   2.0331 2.046127 2.753930 
1 1 1   -1   28   24 f   43.630   1.4530   19.607   0.8581   22.720   1.5636   15.821   1.9016   47.600   1.6425   39.659   2.3974 7.941429 2.906068 
1 1 1   -1   28   25 o   28.238   2.0876   7.8824   0.7866   7.2100   1.2841   8.9457   2.0306   26.764   2.3990   29.712   3.4171 -2.948200 4.175156 
1 1 1   -1   28   26 o   92.250   1.3844   85.864   1.7936   91.625   3.4529   79.635   3.7325   95.517   1.8075   88.983   2.0973 6.534332 2.768706 
1 1 1   -1   28   27 o   11.471   3.2675   0.6594   0.7706   0.3410   1.2687   1.1520   1.9630   9.7957   4.0283   13.146   5.1456 -3.350677 6.534922 
1 1 1   -1   28   28 o   13.805   3.0805   1.9217   0.6916   2.4361   1.2288   1.2595   1.5821   15.116   4.0013   12.494   4.6850 2.621468 6.161082 
1 1 1   -1   28   29 o   18.230   3.3845   3.5793   0.8891   2.7371   1.6558   4.5558   1.9200   16.010   4.7968   20.450   4.7761 -4.440224 6.769085 
1 1 1   -1   28   30 o   52.324   1.4813   27.795   1.0836   28.920   2.0244   26.499   2.3316   53.523   1.8912   51.124   2.2804 2.398388 2.962552 
1 1 1   -1   28   31 o   40.613   1.5398   16.535   0.8740   14.534   1.5636   19.071   1.9814   37.887   2.0636   43.339   2.2860 -5.452145 3.079628 
1 1 1   -1   28   32 f   39.499   1.9929   15.965   1.0765   15.633   1.8647   16.417   2.5467   39.165   2.3806   39.833   3.1967 -0.6687241 3.985734 
1 1 1   -1   28   33 o   57.699   1.7330   33.941   1.4069   29.178   2.6388   39.380   3.0136   53.370   2.4722   62.027   2.4293 -8.657745 3.466020 
1 1 1   -1   28   34 o   32.153   2.1816   10.726   0.9819   9.9563   1.7818   11.671   2.1873   30.965   2.8770   33.341   3.2802 -2.375622 4.363105 
1 1 1   -1   28   35 o   12.650   3.5763   0.8084   1.0550   2.3194   2.0122  -0.8571   2.2180   14.799   5.3201   10.500   4.7808 4.299454 7.152541 
1 1 1   -1   28   36 o   20.656   3.1541   4.7658   0.8507   4.1257   1.3885   5.7784   2.1965   19.263   3.7376   22.049   5.0817 -2.786201 6.308183 
1 1 1   -1   28   37 o   23.435   3.3191   6.6803   1.0918   9.9932   2.2180   3.4683   2.1504   30.181   3.6745   16.690   5.5284 13.49083 6.638174 
1 1 1   -1   28   38 o   26.927   2.7344   7.9849   1.0291   6.8475   1.8401   9.4280   2.3347   24.899   3.6952   28.956   4.0315 -4.057693 5.468775 
1 1 1   -1   28   39 o   11.973   3.4096   1.1015   0.9301   0.0676   1.9384   2.0552   1.7879   10.475   4.6430   13.471   4.9944 -2.996275 6.819201 
1 1 1   -1   29    1 o  223.879   2.2572  501.577   10.107  501.577   10.107  ?   ?   223.879   2.2572  ?   ?       ?      ? 
1 1 1   -1   29    2 o   79.243   1.3567   66.276   1.3844   80.096   2.4115   47.650   3.2502   89.485   1.3474   69.002   2.3551 20.48325 2.713353 
1 1 1   -1   29    3 o   76.100   1.4789   58.964   1.4800   62.847   2.4852   53.247   3.6587   79.262   1.5677   72.938   2.5081 6.324493 2.957796 
1 1 1   -1   29    4 o   47.616   1.2604   23.920   0.7615   28.130   1.2872   17.821   1.8647   53.032   1.2136   42.199   2.2094 10.83282 2.520747 
1 1 1   -1   29    5 o   11.042   2.4472   1.1765   0.4054   1.2534   0.6359   1.0414   1.1182   10.986   2.8648   11.099   3.9683 -0.1131411 4.894361 
1 1 1   -1   29    6 o  196.787   2.3619  387.182   5.7945  385.391   8.9887  390.429   16.306  196.236   2.2903  197.338   4.1315 -1.102295 4.723856 
1 1 1   -1   29    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   29    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   29    9 f   77.057   1.7162   59.403   2.6450   59.403   2.6450  ?   ?    77.057   1.7162  ?   ?       ?      ? 
1 1 1   -1   29   10 o   57.782   2.2808   33.414   2.6358   33.414   2.6358  ?   ?    57.782   2.2808  ?   ?       ?      ? 
1 1 1   -1   29   11 o  132.143   2.1257  167.857   3.5034  151.363   5.2931  200.144   10.362  122.980   2.1520  141.306   3.6664 -18.32617 4.251345 
1 1 1   -1   29   12 o  105.591   1.7527  111.424   2.3928  110.810   3.8431  112.438   6.3406  105.234   1.8260  105.948   2.9923 -0.7147293 3.505437 
1 1 1   -1   29   13 o   54.575   1.5038   28.790   1.0290   26.318   1.5667   33.522   2.9983   51.289   1.5273   57.860   2.5910 -6.570686 3.007644 
1 1 1   -1   29   14 o  105.331   1.3958  109.978   2.0428  101.606   3.6096  120.892   4.7063  100.765   1.7911  109.897   2.1412 -9.131592 2.791581 
1 1 1   -1   29   15 o  113.872   1.5654  128.764   2.4777  120.272   4.3930  139.751   5.6832  109.614   2.0038  118.131   2.4055 -8.517548 3.130754 
1 1 1   -1   29   16 o  105.771   1.3743  111.687   2.0461  106.641   3.8277  117.482   4.3960  103.216   1.8542  108.325   2.0291 -5.108910 2.748696 
1 1 1   -1   29   17 o   44.020   2.2116   19.073   1.1477   18.383   1.6896   20.536   3.5789   42.846   1.9717   45.194   3.9595 -2.347614 4.423240 
1 1 1   -1   29   18 o   72.296   1.2389   52.078   1.2496   49.680   2.2518   55.069   2.8078   70.444   1.5983   74.148   1.8934 -3.704514 2.477780 
1 1 1   -1   29   19 o   42.625   1.3608   17.677   0.7856   15.219   1.2964   21.458   1.9937   38.983   1.6628   46.267   2.1546 -7.283653 2.721593 
1 1 1   -1   29   20 o   27.495   1.5738   7.4259   0.5994   5.5726   1.0476   9.9041   1.4008   23.569   2.2223   31.421   2.2291 -7.851717 3.147653 
1 1 1   -1   29   21 o   47.148   1.2321   21.819   0.7947   19.308   1.3425   25.464   1.9476   43.903   1.5289   50.393   1.9325 -6.490238 2.464121 
1 1 1   -1   29   22 o   73.458   1.2760   53.256   1.2855   48.356   2.1934   60.193   3.1058   69.465   1.5788   77.451   2.0050 -7.986320 2.551980 
1 1 1   -1   29   23 o   40.203   1.5646   16.691   0.8330   18.702   1.4438   13.947   1.9692   43.188   1.6716   37.219   2.6453 5.968384 3.129223 
1 1 1   -1   29   24 o   23.527   1.8381   5.5941   0.6034   5.7661   1.1151   5.3914   1.3148   23.939   2.3291   23.114   2.8442 0.8256798 3.676169 
1 1 1   -1   29   25 o   62.483   1.4842   39.835   1.2650   43.536   2.2702   35.177   2.8570   65.864   1.7234   59.102   2.4170 6.761852 2.968489 
1 1 1   -1   29   26 o   20.806   2.9145   4.3221   0.7704   3.4283   1.2073   5.8982   2.1289   18.074   3.4635   23.538   4.6886 -5.463869 5.829094 
1 1 1   -1   29   27 o   62.450   1.4337   39.387   1.2429   40.369   2.2579   38.185   2.7648   63.367   1.7816   61.532   2.2466 1.834896 2.867321 
1 1 1   -1   29   28 o   29.416   2.0817   8.6379   0.8433   7.5786   1.4438   10.125   2.0275   27.338   2.6407   31.494   3.2189 -4.155560 4.163496 
1 1 1   -1   29   29 o   22.168   2.5982   5.1561   0.7849   3.9322   1.4899   6.5188   1.6589   19.127   4.0219   25.208   3.2904 -6.080116 5.196405 
1 1 1   -1   29   30 o   30.206   2.3347   9.3299   0.8906   9.1300   1.3947   9.6829   2.4637   29.989   2.3254   30.423   4.0491 -0.4348717 4.669314 
1 1 1   -1   29   31 f   13.964   3.4874   1.7040   0.8916   0.5253   1.6128   3.1611   1.9937   10.977   4.5323   16.951   5.3016 -5.973636 6.974861 
1 1 1   -1   29   32 o   31.712   2.3972   10.953   0.9185   12.196   1.4592   8.8412   2.4791   34.644   2.1060   28.780   4.3071 5.864788 4.794352 
1 1 1   -1   29   33 o   32.133   2.1972   10.775   0.9936   12.128   2.0122   9.4556   1.9630   34.196   2.9421   30.069   3.2641 4.126118 4.394384 
1 1 1   -1   29   34 o   20.851   2.6705   4.6516   0.7473   4.2793   1.2902   5.1640   1.7756   20.199   3.1938   21.502   4.2808 -1.303028 5.340957 
1 1 1   -1   29   35 o   12.914   3.0533   0.2943   0.8586   4.3530   2.0152  -2.7187   1.4961   19.141   5.1503   6.6873   3.2810 12.45406 6.106609 
1 1 1   -1   29   36 o   18.363   3.2377   3.8517   0.8056   3.3546   1.3394   4.6019   2.0214   17.186   3.9731   19.540   5.1133 -2.354031 6.475456 
1 1 1   -1   29   37 o   38.731   2.1286   15.856   1.1587   17.185   2.5252   14.730   2.1412   40.118   3.1472   37.345   2.8668 2.773075 4.257168 
1 1 1   -1   29   38 o   18.403   3.6282   4.1687   0.9540   3.6188   1.6343   4.9398   2.2917   17.283   4.6326   19.522   5.5853 -2.239029 7.256443 
1 1 1   -1   29   39 o   13.476   3.4976   2.1293   0.8736   2.1381   1.6681   2.1197   1.8340   13.456   4.8432   13.496   5.0474 -0.4008007E-01 6.995255 
1 1 1   -1   30    1 f   89.968   1.1558   80.959   2.0797   80.959   2.0797  ?   ?    89.968   1.1558  ?   ?       ?      ? 
1 1 1   -1   30    2 o  166.474   2.1650  277.698   4.4822  278.117   6.9519  276.938   12.617  166.714   2.0850  166.234   3.7949 0.4801178 4.329922 
1 1 1   -1   30    3 o  202.787   2.3489  407.499   5.9237  396.908   9.1085  427.198   16.942  199.147   2.2869  206.426   4.1037 -7.279129 4.697849 
1 1 1   -1   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   30    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   30    6 o  237.271   2.6762  563.543   12.700  563.543   12.700  ?   ?   237.271   2.6762  ?   ?       ?      ? 
1 1 1   -1   30    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   30    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   30    9 o   28.359   1.8068   7.7697   0.6093   7.2376   0.8940   8.9088   1.9139   26.897   1.6618   29.822   3.2088 -2.925007 3.613639 
1 1 1   -1   30   10 o   86.741   1.5446   74.776   1.6289   73.636   2.4668   76.993   4.7954   85.795   1.4376   87.686   2.7344 -1.891029 3.089291 
1 1 1   -1   30   11 o   12.114   3.0243   1.2327   0.5785   1.2227   0.8602   1.2534   1.7664   11.107   3.4840   13.122   4.9444 -2.015346 6.048584 
1 1 1   -1   30   12 o  164.066   2.6314  259.706   5.6912  224.707   9.0317  319.334   15.388  149.766   3.0153  178.367   4.3135 -28.60091 5.262878 
1 1 1   -1   30   13 o  132.627   2.3260  169.239   4.1479  138.796   6.7185  218.364   10.841  117.705   2.8539  147.549   3.6737 -29.84459 4.652006 
1 1 1   -1   30   14 o   89.697   2.0432   74.360   2.2241   61.821   3.2348  101.950   7.1178   78.584   2.0582  100.810   3.5303 -22.22623 4.086479 
1 1 1   -1   30   15 o  116.556   2.3115   0.0000   0.0000  ?   ?   136.065   5.3883  ?   ?   116.556   2.3115      ?      ? 
1 1 1   -1   30   16 o  234.690   2.5623  553.082   8.4733  548.438   16.106  558.237   17.879  233.703   3.4459  235.678   3.7931 -1.975555 5.124657 
1 1 1   -1   30   17 f   43.324   1.3771   18.857   0.8289   19.323   1.5084   18.288   1.8401   43.929   1.7168   42.719   2.1537 1.209206 2.754275 
1 1 1   -1   30   18 o  104.824   1.4449  109.347   2.1205  100.949   3.8431  119.685   4.7309  100.379   1.9143  109.269   2.1648 -8.890137 2.889781 
1 1 1   -1   30   19 o   74.540   1.3887   55.654   1.4616   54.488   2.8140   56.915   3.0413   73.733   1.9082   75.347   2.0182 -1.614082 2.777464 
1 1 1   -1   30   20 o   37.840   1.4004   14.461   0.7362   15.406   1.3609   13.348   1.6036   39.208   1.7355   36.471   2.1984 2.736759 2.800873 
1 1 1   -1   30   21 o   58.616   1.2746   34.389   1.0352   33.933   1.8463   34.972   2.3562   58.192   1.5864   59.040   1.9954 -0.8480034 2.549190 
1 1 1   -1   30   22 o   38.899   1.5539   15.443   0.8119   16.629   1.4100   13.833   1.9139   40.721   1.7313   37.078   2.5809 3.643684 3.107814 
1 1 1   -1   30   23 o   76.876   1.2481   58.796   1.3174   55.803   2.2764   62.908   3.1273   74.606   1.5256   79.146   1.9757 -4.539574 2.496112 
1 1 1   -1   30   24 o   45.358   1.3549   20.933   0.8526   24.143   1.6374   17.446   1.7787   49.056   1.6689   41.659   2.1348 7.397770 2.709728 
1 1 1   -1   30   25 o   30.346   2.2039   9.4485   0.8923   9.9717   1.5237   8.7091   2.1535   31.451   2.4223   29.240   3.6824 2.211546 4.407716 
1 1 1   -1   30   26 o   76.541   1.5493   59.007   1.6634   58.801   3.0966   59.247   3.5942   76.438   2.0256   76.644   2.3448 -0.2061691 3.098514 
1 1 1   -1   30   27 o   35.483   1.8012   12.658   0.8959   11.615   1.6312   13.928   1.9876   33.896   2.4062   37.070   2.6808 -3.173855 3.602307 
1 1 1   -1   30   28 o   40.185   1.8848   16.818   1.0253   19.526   1.8739   13.548   2.2641   43.961   2.1313   36.409   3.1092 7.552364 3.769575 
1 1 1   -1   30   29 o   62.592   1.5523   39.239   1.3510   35.500   2.3839   44.129   3.1181   59.255   2.0115   65.928   2.3647 -6.672974 3.104549 
1 1 1   -1   30   30 o   43.053   1.7999   18.698   1.0218   17.990   1.6650   19.824   2.6450   42.170   1.9742   43.935   3.0101 -1.764854 3.599737 
1 1 1   -1   30   31 o   12.910   2.5633   0.1379   0.7383   4.3868   1.6404  -3.3393   1.3425   20.006   4.2303   5.8149   2.8960 14.19089 5.126588 
1 1 1   -1   30   32 o   37.894   1.7160   14.670   0.9157   14.186   1.7234   15.219   1.9538   37.269   2.3121   38.519   2.5362 -1.250164 3.431910 
1 1 1   -1   30   33 o   29.668   2.5452   9.3100   1.0590   9.0685   1.9599   9.5938   2.3040   29.368   3.3368   29.968   3.8441 -0.5997772 5.090340 
1 1 1   -1   30   34 o   18.344   3.6249   3.8876   0.9337   4.0673   1.4469   3.5604   2.6327   19.175   3.9084   17.514   6.1059 1.660675 7.249707 
1 1 1   -1   30   35 o   23.843   3.0180   6.3793   0.9880   5.1241   1.8924   7.7506   2.0675   21.012   4.6277   26.675   3.8753 -5.662048 6.036078 
1 1 1   -1   30   36 o   19.435   3.4652   4.7052   1.0498   6.3314   1.7756   2.3531   2.5682   24.030   3.6946   14.840   5.8634 9.190187 6.930321 
1 1 1   -1   30   37 o   18.325   3.8689   4.2795   1.1126   4.9674   1.8862   3.2901   2.7126   20.349   4.7218   16.300   6.1301 4.048878 7.737817 
1 1 1   -1   30   38 o   14.536   3.9797   2.4140   1.1489   2.0490   2.0459   2.8815   2.6204   13.674   5.2734   15.398   5.9619 -1.723756 7.959457 
1 1 1   -1   31    1 o  115.519   1.5171  133.491   3.5051  133.491   3.5051  ?   ?   115.519   1.5171  ?   ?       ?      ? 
1 1 1   -1   31    2 o   57.069   2.1712   32.032   1.5484   30.619   2.3777   34.671   4.4390   55.316   2.1492   58.823   3.7732 -3.506737 4.342391 
1 1 1   -1   31    3 o  161.267   2.1912  262.296   4.4073  267.033   6.8905  253.888   12.230  163.360   2.1090  159.173   3.8416 4.187302 4.382445 
1 1 1   -1   31    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   31    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   31    6 o  250.678   2.9772  623.589   10.047  594.594   16.782  666.845   25.037  243.611   3.4445  257.746   4.8569 -14.13461 5.954305 
1 1 1   -1   31    7 o   63.941   1.3604   41.484   1.0963   43.048   1.7418   38.827   2.9583   65.601   1.3276   62.281   2.3750 3.319897 2.720856 
1 1 1   -1   31    8 o   68.659   1.5083   46.872   1.3466   45.886   2.1658   48.491   3.5604   67.724   1.5990   69.594   2.5580 -1.870644 3.016626 
1 1 1   -1   31    9 o  148.233   2.2592  216.066   4.4348  201.216   7.1915  239.957   11.569  141.764   2.5364  154.701   3.7392 -12.93684 4.518301 
1 1 1   -1   31   10 o  159.635   2.3351  252.102   4.9363  240.061   8.0517  271.181   12.758  154.837   2.6001  164.434   3.8794 -9.596985 4.670106 
1 1 1   -1   31   11 o   94.897   1.7297   89.050   2.1826   84.784   3.5789   95.717   5.5941   92.042   1.9442   97.751   2.8614 -5.709564 3.459384 
1 1 1   -1   31   12 o  169.896   2.5569  281.367   5.7205  253.483   9.1392  328.025   15.292  159.057   2.8729  180.736   4.2306 -21.67798 5.113872 
1 1 1   -1   31   13 o   25.941   2.1949   5.5565   0.6643   3.4314   0.9155   11.176   2.4207   18.509   2.4730   33.372   3.6269 -14.86312 4.389748 
1 1 1   -1   31   14 o   15.550   2.9833   2.4531   0.6785   3.2932   0.9800   0.5622   2.2057   18.127   2.7030   12.972   5.3191 5.155248 5.966523 
1 1 1   -1   31   15 o  137.142   2.2557  188.424   6.1870  188.424   6.1870  ?   ?   137.142   2.2557  ?   ?       ?      ? 
1 1 1   -1   31   16 o   66.644   1.2751   44.446   1.1820   44.151   2.1350   44.811   2.6481   66.407   1.6075   66.882   1.9797 -0.4746323 2.550144 
1 1 1   -1   31   17 o   77.118   1.3469   58.943   1.4291   55.019   2.4699   64.331   3.3915   74.122   1.6661   80.114   2.1167 -5.991852 2.693721 
1 1 1   -1   31   18 o   72.079   1.3537   51.416   1.3616   45.035   2.4207   59.618   3.1119   67.042   1.8054   77.117   2.0177 -10.07528 2.707474 
1 1 1   -1   31   19 o   18.057   2.7273   3.5333   0.6748   4.5650   1.1981   2.2026   1.5452   21.306   2.8116   14.809   4.6742 6.496665 5.454666 
1 1 1   -1   31   20 f   53.591   1.2320   28.913   0.9276   31.236   1.8002   26.444   1.9139   55.831   1.6122   51.352   1.8635 4.479073 2.464070 
1 1 1   -1   31   21 o   39.875   1.5504   16.237   0.7817   16.991   1.2503   14.979   2.0859   41.177   1.5182   38.574   2.7037 2.603024 3.100839 
1 1 1   -1   31   22 o   48.302   1.4361   22.969   0.9535   20.171   1.6251   26.941   2.3071   44.834   1.8123   51.770   2.2282 -6.935429 2.872188 
1 1 1   -1   31   23 o   14.237   3.1650   2.0548   0.7084   1.9384   1.3609   2.1811   1.4776   13.853   4.3880   14.621   4.5623 -0.7683153 6.330069 
1 1 1   -1   31   24 o   30.733   1.7568   9.5247   0.7571   11.459   1.5882   7.7629   1.4469   33.728   2.3545   27.738   2.6081 5.989508 3.513667 
1 1 1   -1   31   25 o   28.799   1.8908   8.3254   0.7605   10.540   1.6681   6.4696   1.3978   32.306   2.5817   25.292   2.7632 7.013411 3.781633 
1 1 1   -1   31   26 o   21.688   2.7849   5.0651   0.7284   5.4282   1.1428   4.4267   2.0091   23.172   2.4658   20.203   4.9942 2.969299 5.569762 
1 1 1   -1   31   27 o   24.283   2.9002   6.2177   0.9021   6.2699   1.4930   6.1379   2.2794   24.802   3.0098   23.763   4.9583 1.039406 5.800325 
1 1 1   -1   31   28 o   11.914   2.8053   0.9738   0.6417   2.7310   1.4162  -0.4823   1.1735   15.890   4.3364   7.9373   3.5601 7.953036 5.610562 
1 1 1   -1   31   29 o   14.823   3.5244   2.1405   0.8977   2.8293   1.4377   0.9953   2.3900   16.113   4.3567   13.534   5.5411 2.579714 7.048716 
1 1 1   -1   31   30 o   23.569   2.9430   5.9475   0.9551   5.9781   1.8155   5.9136   2.0152   23.898   3.7985   23.240   4.4962 0.6581478 5.885971 
1 1 1   -1   31   31 o   13.358   3.5485   1.4437   0.9349   2.1688   1.5329   0.3103   2.3962   14.273   4.6677   12.442   5.3459 1.831511 7.096910 
1 1 1   -1   31   32 o   30.583   2.3229   9.9973   0.9575   11.305   1.7203   8.3558   2.1596   33.145   2.5952   28.022   3.8534 5.122105 4.645791 
1 1 1   -1   31   33 o   39.423   2.0130   16.247   1.1108   18.297   2.1780   14.113   2.2671   42.107   2.5864   36.740   3.0854 5.366646 4.026018 
1 1 1   -1   31   34 o   24.763   2.7733   6.9052   0.8883   7.9104   1.5790   5.6125   2.0306   27.504   2.8705   22.022   4.7459 5.482420 5.546505 
1 1 1   -1   31   35 o   35.747   2.1032   13.511   1.0589   12.835   2.1842   14.147   2.0552   34.770   3.1409   36.724   2.7981 -1.954250 4.206492 
1 1 1   -1   31   36 o   15.349   3.9554   2.3767   1.1563   0.5161   2.0122   4.8906   2.7187   11.403   4.8991   19.295   6.2113 -7.892127 7.910833 
1 1 1   -1   31   37 f   14.302   3.6728   2.3185   0.9004   2.2118   1.3947   2.5129   2.5405   13.749   4.4510   14.854   5.8436 -1.105181 7.345672 
1 1 1   -1   31   38 f   24.258   3.3931   7.2064   1.1204   7.5295   2.3501   6.9120   2.1412   24.657   4.9399   23.860   4.6530 0.7970428 6.786255 
1 1 1   -1   32    1 o   46.641   1.1559   21.759   1.0783   21.759   1.0783  ?   ?    46.641   1.1559  ?   ?       ?      ? 
1 1 1   -1   32    2 o  152.492   1.9636  231.415   3.8144  227.466   6.0119  238.270   10.436  150.770   1.9937  154.214   3.3835 -3.444138 3.927182 
1 1 1   -1   32    3 o   83.378   1.5008   67.053   1.4066   63.185   1.9968   76.272   4.7585   79.478   1.2562   87.279   2.7261 -7.800407 3.001562 
1 1 1   -1   32    4 o   74.940   1.4476   58.618   1.3655   65.861   2.2395   47.303   3.4990   81.141   1.3800   68.738   2.5452 12.40302 2.895222 
1 1 1   -1   32    5 o  170.755   2.2428  287.780   4.7550  277.555   7.2806  307.031   13.707  166.528   2.1860  174.981   3.9168 -8.452911 4.485514 
1 1 1   -1   32    6 o  200.293   2.2702  395.770   5.7747  379.214   9.0071  425.349   16.091  194.637   2.3138  205.949   3.9066 -11.31105 4.540394 
1 1 1   -1   32    7 o   25.788   2.1075   6.4669   0.6580   6.0672   0.9800   7.2837   2.0029   24.622   1.9900   26.953   3.7156 -2.330576 4.214963 
1 1 1   -1   32    8 o   70.308   1.4795   49.185   1.2411   48.608   1.8555   50.350   3.7478   69.708   1.3309   70.909   2.6427 -1.201813 2.958913 
1 1 1   -1   32    9 o   95.184   1.5843   91.881   2.0043   96.845   3.3976   84.741   4.8875   98.379   1.7268   91.988   2.6566 6.391472 3.168513 
1 1 1   -1   32   10 o   75.781   1.5688   55.562   1.5006   50.703   2.2979   64.709   4.3254   71.185   1.6140   80.376   2.6907 -9.190742 3.137655 
1 1 1   -1   32   11 o  120.246   2.0206  139.391   3.1958  120.963   5.0596  170.987   8.6753  109.910   2.3017  130.582   3.3218 -20.67152 4.041299 
1 1 1   -1   32   12 o   35.374   1.8712   11.682   0.7406   10.420   1.0353   14.853   2.6020   32.269   1.6041   38.479   3.3811 -6.209717 3.742318 
1 1 1   -1   32   13 o  147.431   2.4442  217.457   4.5947  215.445   7.2683  220.913   12.491  146.640   2.4783  148.221   4.2135 -1.581207 4.888348 
1 1 1   -1   32   14 o   92.240   2.6061   85.303   4.8077   85.303   4.8077  ?   ?    92.240   2.6061  ?   ?       ?      ? 
1 1 1   -1   32   15 o   81.732   1.6517   66.225   1.6585   64.543   2.5252   69.446   4.8323   80.292   1.5725   83.171   2.9050 -2.878586 3.303309 
1 1 1   -1   32   16 o  111.868   1.5348  125.501   2.4102  126.182   4.5128  124.720   5.1732  112.213   2.0108  111.522   2.3194 0.6907806 3.069669 
1 1 1   -1   32   17 o  103.079   1.4508  106.468   2.0993  105.692   3.9137  107.366   4.5281  102.692   1.9056  103.466   2.1882 -0.7735138 2.901633 
1 1 1   -1   32   18 o   40.064   1.4499   15.717   0.7957   13.554   1.3425   18.865   1.9538   36.772   1.8254   43.356   2.2532 -6.584003 2.899840 
1 1 1   -1   32   19 o  107.447   1.5355  115.284   2.2944  110.395   4.0980  121.504   5.2132  104.911   1.9531  109.984   2.3700 -5.073463 3.071057 
1 1 1   -1   32   20 o   7.1103   2.3345  -1.0472   0.5714  -1.3210   1.1858  -0.7926   1.1028   6.9486   3.2708   7.2720   3.3317 -0.3234119 4.668904 
1 1 1   -1   32   21 o   32.105   1.8106   10.507   0.7929   11.308   1.4131   9.4833   1.8063   33.551   2.1059   30.658   2.9459 2.892576 3.621225 
1 1 1   -1   32   22 o   59.773   1.3351   35.453   1.1036   32.560   1.9231   39.349   2.5897   56.969   1.6878   62.576   2.0692 -5.607304 2.670296 
1 1 1   -1   32   23 o   32.572   1.7949   10.671   0.8248   10.079   1.5667   11.330   1.7418   31.626   2.4769   33.518   2.5983 -1.891422 3.589775 
1 1 1   -1   32   24 o   28.374   2.0543   8.0845   0.8182   6.8690   1.5022   9.5386   1.7971   26.053   2.8830   30.695   2.9274 -4.642332 4.108668 
1 1 1   -1   32   25 o   20.689   2.9791   4.6006   0.8507   5.8737   1.6435   3.2348   1.7633   23.999   3.4241   17.380   4.8761 6.619474 5.958254 
1 1 1   -1   32   26 o   50.832   1.4900   26.532   1.0385   30.198   1.9231   22.229   2.2579   54.786   1.7551   46.879   2.4082 7.906502 2.979925 
1 1 1   -1   32   27 o   32.739   2.3140   11.111   1.0406   12.027   1.8893   9.9871   2.3163   34.377   2.7479   31.101   3.7239 3.276110 4.627975 
1 1 1   -1   32   28 o   18.369   2.9958   3.9565   0.8374   5.9290   1.3087   0.4516   2.3255   24.102   2.7148   12.636   5.3413 11.46614 5.991668 
1 1 1   -1   32   29 o   16.414   3.4248   2.9316   0.8869   3.8031   1.6220   1.8801   1.9569   18.603   4.4192   14.226   5.2333 4.376843 6.849581 
1 1 1   -1   32   30 o   24.422   3.1283   6.4648   1.0159   6.4635   1.7603   6.4666   2.4023   24.888   3.5363   23.956   5.1614 0.9324646 6.256653 
1 1 1   -1   32   31 f   43.407   1.6962   20.013   0.9519   22.853   1.6220   15.981   2.3040   47.522   1.7066   39.291   2.9319 8.231014 3.392446 
1 1 1   -1   32   32 o   18.571   3.4715   3.9763   0.9316   4.5189   1.8647   3.4345   1.8616   19.876   4.7489   17.267   5.0648 2.609507 6.942902 
1 1 1   -1   32   33 o   22.139   3.1402   5.2457   0.8962   4.0520   1.4316   7.2438   2.3962   19.147   3.8738   25.131   4.9434 -5.984936 6.280385 
1 1 1   -1   32   34 f   21.495   3.7368   5.6353   1.1183   6.1931   1.9292   4.8660   2.6604   23.375   4.2867   19.614   6.1220 3.760180 7.473590 
1 1 1   -1   32   35 o   12.760   3.4533   1.3306   0.8620   0.1444   1.4254   3.1457   2.1811   9.4615   4.0950   16.058   5.5615 -6.596131 6.906512 
1 1 1   -1   32   36 o   19.950   3.7641   4.9763   1.0818   5.1702   2.2026   4.7892   2.1258   20.322   5.3468   19.578   5.2996 0.7438202 7.528224 
1 1 1   -1   32   37 o   18.992   3.5359   4.4430   0.9371   4.2301   1.5882   4.7493   2.2856   18.908   4.2964   19.076   5.6171 -0.1677990 7.071843 
1 1 1   -1   33    1 o   96.298   1.2920   92.762   2.4883   92.762   2.4883  ?   ?    96.298   1.2920  ?   ?       ?      ? 
1 1 1   -1   33    2 o   38.769   1.2044   15.034   0.9339   15.034   0.9339  ?   ?    38.769   1.2044  ?   ?       ?      ? 
1 1 1   -1   33    3 o   46.923   1.3904   21.359   0.8209   19.685   1.2564   24.515   2.3685   44.360   1.4162   49.485   2.3931 -5.125568 2.780785 
1 1 1   -1   33    4 o  104.193   1.7066  105.400   2.1178   99.124   3.1181  118.687   6.6017   99.538   1.5663  108.848   3.0326 -9.309799 3.413155 
1 1 1   -1   33    5 o  178.282   2.3223  314.359   5.0570  305.264   7.6554  332.058   14.899  174.636   2.1918  181.928   4.0948 -7.291153 4.644519 
1 1 1   -1   33    6 o  189.374   2.3573  346.501   5.4110  319.992   8.0333  401.203   16.576  178.793   2.2465  199.956   4.1450 -21.16362 4.714680 
1 1 1   -1   33    7 o   84.359   1.3990   71.167   1.5944   70.905   2.7126   71.541   3.8676   84.182   1.6111   84.535   2.2876 -0.3531647 2.798011 
1 1 1   -1   33    8 o   77.461   1.4369   61.669   1.3998   66.183   2.2487   54.227   3.7079   81.335   1.3824   73.586   2.5194 7.749374 2.873756 
1 1 1   -1   33    9 o  151.782   2.0611  224.251   3.7731  210.880   5.6064  251.769   11.538  145.150   1.9312  158.413   3.6419 -13.26253 4.122255 
1 1 1   -1   33   10 f  145.813   2.1373  211.138   4.2098  201.941   7.0748  224.652   10.396  141.987   2.4914  149.640   3.4735 -7.653275 4.274626 
1 1 1   -1   33   11 o   85.813   1.8200   71.278   2.0552   62.828   3.2655   85.626   5.5450   79.215   2.0612   92.411   3.0002 -13.19659 3.639976 
1 1 1   -1   33   12 o   41.028   2.3122   17.050   1.1158   17.351   1.6681   16.441   3.3700   41.626   2.0037   40.429   4.1678 1.196587 4.624379 
1 1 1   -1   33   13 o   46.911   1.4898   22.026   1.3978   22.026   1.3978  ?   ?    46.911   1.4898  ?   ?       ?      ? 
1 1 1   -1   33   14 o  115.694   1.9277  131.552   2.5574  126.889   3.6987  142.000   8.2882  112.572   1.6428  118.816   3.4878 -6.244263 3.855376 
1 1 1   -1   33   15 o  129.345   2.0329  161.357   3.2043  147.339   4.7647  190.144   9.7843  121.259   1.9647  137.431   3.5597 -16.17175 4.065901 
1 1 1   -1   33   16 o   58.314   1.5357   33.497   1.0803   32.244   1.6159   36.025   3.2594   56.747   1.4237   59.882   2.7215 -3.134243 3.071444 
1 1 1   -1   33   17 o   17.857   2.1925   3.1463   0.5260   2.5344   0.8755   4.0673   1.3179   15.623   2.9104   20.090   3.2799 -4.467000 4.384998 
1 1 1   -1   33   18 o   33.433   1.5876   11.178   0.7444   10.651   1.3670   11.809   1.6343   32.579   2.0981   34.287   2.3833 -1.708282 3.175206 
1 1 1   -1   33   19 o   46.326   1.3241   21.534   0.8576   21.596   1.5790   21.461   1.8770   46.411   1.7011   46.241   2.0296 0.1708527 2.648206 
1 1 1   -1   33   20 o   75.010   1.2787   56.457   1.3563   57.483   2.7095   55.428   2.7156   75.695   1.7897   74.324   1.8269 1.370491 2.557482 
1 1 1   -1   33   21 o   41.803   1.4905   17.632   0.8576   18.091   1.5268   17.043   1.9569   42.455   1.7981   41.151   2.3776 1.303970 2.980993 
1 1 1   -1   33   22 o   29.913   1.8957   8.9492   0.7956   7.5878   1.4561   10.589   1.7541   27.429   2.6543   32.398   2.7072 -4.968306 3.791334 
1 1 1   -1   33   23 o   40.997   1.6696   16.830   0.9616   15.225   1.7664   18.748   2.1105   38.877   2.2718   43.117   2.4474 -4.239834 3.339221 
1 1 1   -1   33   24 o   98.268   1.4871   97.017   2.0622  104.989   4.3438   89.813   3.9260  102.094   2.1274   94.443   2.0785 7.651024 2.974198 
1 1 1   -1   33   25 o   44.436   1.6657   19.923   1.0393   19.507   1.9323   20.407   2.2487   43.965   2.1975   44.907   2.5037 -0.9420013 3.331302 
1 1 1   -1   33   26 o   50.241   1.4576   25.903   1.0090   29.749   1.8985   21.541   2.1535   54.355   1.7464   46.128   2.3342 8.227303 2.915231 
1 1 1   -1   33   27 o   13.558   3.4371   1.7167   0.8384   1.9200   1.5421   1.4746   1.8371   13.814   4.6817   13.302   5.0336 0.5127325 6.874254 
1 1 1   -1   33   28 o   20.526   3.2610   4.2463   0.8684   2.6604   1.3486   7.1147   2.4392   15.638   4.2157   25.413   4.9764 -9.775517 6.522042 
1 1 1   -1   33   29 o   28.387   2.1568   8.2460   0.8599   7.2899   1.5759   9.3942   1.8924   26.614   2.9607   30.160   3.1372 -3.545618 4.313673 
1 1 1   -1   33   30 o   21.683   3.4862   5.3030   1.0252   5.3637   1.7971   5.2224   2.3869   22.121   4.2136   21.245   5.5552 0.8759747 6.972401 
1 1 1   -1   33   31 o   15.930   3.2726   2.8291   0.7687   2.6419   1.3609   3.0720   1.7664   15.392   4.2724   16.468   4.9586 -1.075541 6.545295 
1 1 1   -1   33   32 o   15.204   3.8191   2.2773   1.1114   3.6219   2.0797   0.7342   2.3869   17.628   5.3950   12.779   5.4071 4.848785 7.638291 
1 1 1   -1   33   33 o   19.509   3.0625   4.3947   0.8395   5.4129   1.5483   3.1887   1.8340   22.528   3.4364   16.490   5.0702 6.037563 6.125047 
1 1 1   -1   33   34 o   21.804   3.4687   5.6308   1.0435   5.5235   2.0552   5.7416   2.1197   21.610   4.8714   21.998   4.9394 -0.3875160 6.937449 
1 1 1   -1   33   35 o   51.175   1.5753   26.999   1.1352   25.495   2.1258   28.723   2.4361   49.716   2.1379   52.633   2.3142 -2.916706 3.150621 
1 1 1   -1   33   36 o   11.463   3.4909   0.4924   1.0461   1.2411   2.0183  -0.3133   2.1719   12.340   5.0787   10.586   4.7907 1.754109 6.981706 
1 1 1   -1   33   37 o   10.793   2.9796  -0.3185   0.8890   2.2764   1.4438  -4.4759   2.3132   13.789   4.5300   7.7973   3.8718 5.991583 5.959223 
1 1 1   -1   34    1 o   49.229   1.0889   24.241   1.0721   24.241   1.0721  ?   ?    49.229   1.0889  ?   ?       ?      ? 
1 1 1   -1   34    2 f   58.247   1.1682   33.936   1.3609   33.936   1.3609  ?   ?    58.247   1.1682  ?   ?       ?      ? 
1 1 1   -1   34    3 o  123.718   1.8107  152.260   2.8003  149.742   4.3377  156.847   7.9012  122.329   1.7730  125.108   3.1577 -2.779282 3.621427 
1 1 1   -1   34    4 o   95.423   1.5193   92.234   1.8142   95.066   2.8570   87.306   4.9705   97.479   1.4654   93.366   2.6618 4.112907 3.038547 
1 1 1   -1   34    5 o   22.764   2.2256   5.5155   0.5963   6.1163   0.9462   4.4913   1.6128   24.721   1.9137   20.808   4.0189 3.913334 4.451288 
1 1 1   -1   34    6 o  136.104   1.9957  182.435   3.2148  176.440   4.7493  194.995   9.9502  132.780   1.7884  139.429   3.5682 -6.648575 3.991304 
1 1 1   -1   34    7 o  161.458   2.0858  262.915   4.2205  267.193   6.6232  255.400   11.634  163.375   2.0270  159.542   3.6460 3.832718 4.171535 
1 1 1   -1   34    8 o   47.248   1.4698   23.715   0.8092   26.521   1.2472   18.533   2.3040   51.488   1.2112   43.008   2.6786 8.479542 2.939666 
1 1 1   -1   34    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   34   10 o   51.134   2.0097   23.679   1.1623   19.860   1.6159   33.463   4.1411   44.541   1.8139   57.727   3.5868 -13.18565 4.019339 
1 1 1   -1   34   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   34   12 o   58.726   1.5519   32.739   1.0096   30.103   1.4131   39.337   3.5359   54.845   1.2883   62.606   2.8239 -7.761246 3.103869 
1 1 1   -1   34   13 o   20.267   3.0193   4.1455   0.7055   4.0243   1.0199   4.4175   2.2886   20.028   2.5462   20.506   5.4755 -0.4781876 6.038552 
1 1 1   -1   34   14 o   56.412   1.5860   31.541   1.0528   30.849   1.5544   32.993   3.2625   55.512   1.4001   57.312   2.8462 -1.799828 3.171966 
1 1 1   -1   34   15 o   74.350   1.7547   53.558   1.4872   50.408   2.1289   60.856   4.9336   70.946   1.5004   77.753   3.1726 -6.806923 3.509498 
1 1 1   -1   34   16 o   16.085   2.9479   2.6594   0.7602   4.0796   1.1643  -0.0123   2.1903   20.138   2.8908   12.032   5.1384 8.105515 5.895809 
1 1 1   -1   34   17 o   46.863   1.6682   21.465   0.9035   20.444   1.3087   23.740   2.9184   45.177   1.4484   48.548   3.0057 -3.371101 3.336440 
1 1 1   -1   34   18 o   25.244   1.9179   6.3272   0.6665   4.3346   1.1827   8.8996   1.5268   20.744   2.8508   29.744   2.5665 -9.000158 3.835880 
1 1 1   -1   34   19 o   38.910   1.4441   15.010   0.7833   13.219   1.3885   17.329   1.7971   36.291   1.9131   41.530   2.1636 -5.239559 2.888109 
1 1 1   -1   34   20 o   37.091   1.4944   13.833   0.7739   13.889   1.4193   13.766   1.7019   37.190   1.9081   36.991   2.3004 0.1994247 2.988764 
1 1 1   -1   34   21 f   25.213   2.0745   6.0588   0.6935   4.6909   1.0936   8.4296   1.8954   21.576   2.5343   28.849   3.2850 -7.272869 4.149021 
1 1 1   -1   34   22 o   41.841   1.4876   17.616   0.8800   17.673   1.7357   17.556   1.7848   41.915   2.0705   41.768   2.1366 0.1466942 2.975230 
1 1 1   -1   34   23 o   41.099   1.6652   16.961   0.9622   15.833   1.7818   18.285   2.0920   39.636   2.2477   42.561   2.4577 -2.925682 3.330479 
1 1 1   -1   34   24 o   37.300   1.9203   13.918   0.9683   13.056   1.6220   15.194   2.4023   35.964   2.2551   38.635   3.1090 -2.671127 3.840688 
1 1 1   -1   34   25 o   20.582   2.9673   4.6613   0.7972   5.3914   1.3394   3.5881   1.9692   23.008   2.9108   18.156   5.1719 4.851343 5.934694 
1 1 1   -1   34   26 o   21.921   3.2216   5.4680   0.9009   6.4942   1.4561   3.8031   2.3624   25.220   2.8868   18.621   5.7604 6.599047 6.443249 
1 1 1   -1   34   27 o   47.399   1.5960   22.966   1.0525   24.809   1.9692   20.850   2.2610   49.533   1.9877   45.264   2.4976 4.269169 3.191984 
1 1 1   -1   34   28 o   15.783   3.2103   2.6997   0.7521   2.2333   1.3824   3.2563   1.6497   14.410   4.3962   17.157   4.6794 -2.746842 6.420544 
1 1 1   -1   34   29 o   53.536   1.6415   29.240   1.2135   29.411   2.1627   29.021   2.7648   53.843   2.0083   53.229   2.5971 0.6136856 3.283016 
1 1 1   -1   34   30 o   36.022   2.0644   13.483   1.0467   14.718   2.0705   12.220   2.1166   37.769   2.7410   34.274   3.0878 3.494995 4.128857 
1 1 1   -1   34   31 o   12.918   3.6562   1.2420   0.8905   0.7404   1.3425   2.2303   2.6450   10.528   4.2129   15.309   5.9769 -4.781157 7.312431 
1 1 1   -1   34   32 o   16.246   3.6012   2.8873   0.9937   1.2564   1.9323   4.6141   2.0459   12.672   5.0609   19.820   5.1248 -7.148285 7.202485 
1 1 1   -1   34   33 o   24.085   3.1585   6.7651   0.9379   7.3697   1.5145   5.7815   2.4637   26.505   2.8570   21.665   5.6340 4.840225 6.317035 
1 1 1   -1   34   34 o   12.655   3.7673   1.0283   1.1559   1.5268   2.0859   0.4086   2.5928   13.012   5.2330   12.298   5.4208 0.7145081 7.534502 
1 1 1   -1   34   35 o   11.856   3.5526   0.5937   0.9462  -0.5222   1.4868   2.5467   2.6020   8.6544   3.9335   15.058   5.9170 -6.403911 7.105130 
1 1 1   -1   34   36 o   10.597   3.2859  -1.1000   1.0828  -4.1257   2.1811   1.8831   2.1504   7.6978   3.8097   13.496   5.3549 -5.798028 6.571823 
1 1 1   -1   35    1 o  130.457   1.5400  170.290   4.0182  170.290   4.0182  ?   ?   130.457   1.5400  ?   ?       ?      ? 
1 1 1   -1   35    2 o   59.438   1.1603   35.340   1.3793   35.340   1.3793  ?   ?    59.438   1.1603  ?   ?       ?      ? 
1 1 1   -1   35    3 o   75.447   1.4863   55.439   1.4415   51.041   2.2518   63.262   4.0059   71.421   1.5764   79.473   2.5203 -8.052353 2.972697 
1 1 1   -1   35    4 o   74.128   1.3907   54.481   1.3125   53.038   2.0613   57.010   3.6127   72.808   1.4156   75.448   2.3941 -2.640121 2.781326 
1 1 1   -1   35    5 o  165.657   2.1751  269.238   4.4524  255.741   6.7615  295.265   13.038  159.821   2.1153  171.493   3.8012 -11.67255 4.350123 
1 1 1   -1   35    6 o   9.3900   2.8934  -1.1877   0.6222  -2.3685   0.9001   1.4561   2.0152   4.7375   2.3611   14.042   5.2832 -9.304897 5.786757 
1 1 1   -1   35    7 o   92.813   1.5760   87.414   1.7885   90.049   2.7617   82.572   5.0749   94.864   1.4556   90.761   2.7958 4.102379 3.152000 
1 1 1   -1   35    8 o  116.225   1.8978  132.395   2.6921  125.915   4.0489  145.253   8.0333  112.151   1.8051  120.298   3.3389 -8.146957 3.795616 
1 1 1   -1   35    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   35   10 f   25.899   2.5931   7.9395   0.7223   10.267   1.1612   4.1103   1.9108   32.018   1.8134   19.780   4.8587 12.23846 5.186108 
1 1 1   -1   35   11 o   70.171   1.5990   50.069   1.3182   51.434   1.9753   47.330   3.9629   71.685   1.3778   68.658   2.8860 3.026726 3.197963 
1 1 1   -1   35   12 o   53.724   1.6585   28.739   0.9429   28.465   1.3148   29.433   3.3331   53.331   1.2327   54.117   3.0795 -0.7859802 3.317072 
1 1 1   -1   35   13 f   67.825   1.7450   44.447   1.2917   42.031   1.8063   50.510   4.5343   64.794   1.3939   70.856   3.1997 -6.061569 3.490092 
1 1 1   -1   35   14 o   11.690   3.1548   0.9110   0.6844   1.2227   1.0414   0.3133   1.9968   11.397   3.8473   11.982   5.0009 -0.5850086 6.309534 
1 1 1   -1   35   15 o   32.157   2.3769   10.012   0.8154   9.4648   1.1274   11.440   2.9460   30.727   1.8346   33.588   4.3856 -2.860394 4.753882 
1 1 1   -1   35   16 o   45.176   1.8723   21.145   0.9864   22.346   1.4868   18.779   2.9307   47.223   1.5743   43.130   3.3975 4.093014 3.744516 
1 1 1   -1   35   17 o   43.791   1.7591   19.064   0.9311   18.601   1.4008   19.983   2.7771   43.077   1.6260   44.506   3.1199 -1.428890 3.518180 
1 1 1   -1   35   18 o   33.121   2.3899   11.928   0.9260   13.784   1.4561   8.6845   2.5436   37.054   1.9649   29.189   4.3572 7.865355 4.779719 
1 1 1   -1   35   19 o   53.090   1.2217   28.189   0.9137   26.453   1.7142   30.170   1.9569   51.351   1.6691   54.828   1.7845 -3.476948 2.443435 
1 1 1   -1   35   20 o   55.259   1.4436   30.442   1.1097   28.441   1.9722   33.018   2.5375   53.222   1.8528   57.295   2.2144 -4.073536 2.887292 
1 1 1   -1   35   21 o   69.381   1.2980   47.971   1.2260   45.963   2.0890   50.823   2.9676   67.685   1.5431   71.077   2.0876 -3.392006 2.595991 
1 1 1   -1   35   22 o   17.089   3.2876   3.1119   0.8137   2.9921   1.5514   3.2440   1.7111   16.752   4.5240   17.425   4.7716 -0.6733208 6.575276 
1 1 1   -1   35   23 o   36.784   1.9460   13.736   0.9814   13.858   1.7234   13.575   2.2794   37.045   2.3261   36.523   3.1205 0.5213585 3.892075 
1 1 1   -1   35   24 o   58.671   1.5367   34.691   1.2581   33.998   2.2856   35.540   2.7986   58.072   1.9679   59.270   2.3609 -1.197674 3.073477 
1 1 1   -1   35   25 o   18.635   3.5798   3.7716   0.9519   3.4191   1.6835   4.2301   2.1903   17.708   4.6815   19.563   5.4170 -1.854578 7.159586 
1 1 1   -1   35   26 o   46.531   1.6765   22.081   1.0531   22.518   1.8063   21.470   2.5252   47.211   1.9131   45.850   2.7537 1.360596 3.353026 
1 1 1   -1   35   27 o   29.025   2.5492   9.0033   0.9881   10.377   1.7664   7.2591   2.2426   31.838   2.7741   26.212   4.2777 5.625212 5.098423 
1 1 1   -1   35   28 o   10.294   2.7212  -0.2963   0.7071   2.1135   1.3640  -2.8907   1.4684   14.039   4.3839   6.5483   3.2249 7.490712 5.442307 
1 1 1   -1   35   29 o   13.082   3.3024   1.4623   0.8453   2.5620   1.5237   0.0922   1.8985   15.224   4.6096   10.940   4.7303 4.284497 6.604900 
1 1 1   -1   35   30 o   16.599   3.8781   3.0727   1.0227   2.8355   1.7050   3.4283   2.5559   15.852   4.8916   17.346   6.0192 -1.494674 7.756213 
1 1 1   -1   35   31 o   31.364   2.2305   10.289   0.8953   10.260   1.4316   10.337   2.3900   31.650   2.2616   31.078   3.8452 0.5715504 4.460964 
1 1 1   -1   35   32 o   26.874   3.4072   8.5869   1.1751   10.101   2.0521   6.5587   2.7494   30.806   3.3307   22.943   5.9449 7.863348 6.814380 
1 1 1   -1   35   33 o   23.164   3.6094   6.1453   1.0976   4.6172   1.7787   8.6077   2.8662   19.863   4.5697   26.465   5.5884 -6.602163 7.218841 
1 1 1   -1   35   34 o   17.112   3.7717   3.5705   1.0406   4.5711   2.0859   2.5743   2.0767   19.265   5.2651   14.959   5.4020 4.306361 7.543395 
1 1 1   -1   35   35 o   15.834   3.6449   3.0951   0.9432   3.3638   1.6896   2.7556   2.1350   16.574   4.8134   15.095   5.4748 1.479226 7.289841 
1 1 1   -1   35   36 o   17.045   4.3257   3.9034   1.3045   2.7648   2.2825   5.4221   3.0443   14.908   5.6197   19.181   6.5775 -4.273693 8.651320 
1 1 1   -1   36    1 o  125.552   1.5097  157.738   3.7908  157.738   3.7908  ?   ?   125.552   1.5097  ?   ?       ?      ? 
1 1 1   -1   36    2 o   65.143   1.1271   42.452   1.4684   42.452   1.4684  ?   ?    65.143   1.1271  ?   ?       ?      ? 
1 1 1   -1   36    3 o  133.981   1.8924  180.432   3.2024  181.859   5.0473  177.955   8.7613  134.783   1.8724  133.180   3.2893 1.603378 3.784872 
1 1 1   -1   36    4 o  155.502   2.2796  243.434   4.3836  245.422   6.7830  239.803   12.392  156.543   2.1665  154.462   4.0115 2.081223 4.559142 
1 1 1   -1   36    5 o   68.700   1.6945   46.915   1.4297   46.071   2.1811   48.522   4.1503   67.846   1.6074   69.553   2.9835 -1.707634 3.388965 
1 1 1   -1   36    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   36    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   36    8 o   18.018   2.4849   3.1938   0.5716   2.7525   0.8970   3.9690   1.5759   16.563   2.7079   19.473   4.1674 -2.910244 4.969856 
1 1 1   -1   36    9 o  114.869   1.8795  134.404   2.6479  139.128   4.1073  125.832   7.4527  117.865   1.7424  111.873   3.3309 5.992546 3.759057 
1 1 1   -1   36   10 o   67.813   1.5910   46.008   1.3297   45.779   2.0429   46.436   3.8093   67.620   1.5106   68.006   2.8007 -0.3858032 3.182088 
1 1 1   -1   36   11 f   74.377   1.6585   55.256   1.4356   54.829   2.1135   56.159   4.4759   74.004   1.4280   74.750   2.9939 -0.7459793 3.317033 
1 1 1   -1   36   12 f  102.251   1.8968  101.072   2.1264   95.416   2.9798  115.166   7.4250   97.607   1.5264  106.895   3.4731 -9.287819 3.793696 
1 1 1   -1   36   13 o   21.272   3.0234   4.5858   0.7617   4.4114   1.1305   4.9459   2.3347   20.949   2.6982   21.596   5.4115 -0.6466846 6.046850 
1 1 1   -1   36   14 o   85.179   1.7597   70.725   1.6677   67.464   2.3624   78.554   5.6709   82.072   1.4392   88.285   3.2117 -6.213379 3.519413 
1 1 1   -1   36   15 o   30.831   2.5867   10.603   0.8049   11.898   1.1735   7.7752   2.5620   34.451   1.7032   27.211   4.8851 7.239384 5.173478 
1 1 1   -1   36   16 o   83.751   1.8032   69.584   1.7943   67.670   2.6634   73.534   5.4989   82.161   1.6208   85.341   3.2217 -3.179985 3.606443 
1 1 1   -1   36   17 o   56.812   1.6305   31.565   1.0829   29.970   1.5790   35.045   3.4468   54.686   1.4437   58.938   2.9241 -4.251858 3.261059 
1 1 1   -1   36   18 o   12.247   3.4596   0.7246   0.8386   1.2872   1.2227  -0.5038   2.6696   11.891   4.1596   12.603   5.5292 -0.7119293 6.919121 
1 1 1   -1   36   19 o   54.146   1.9053   28.709   1.1845   27.261   1.7080   31.986   3.8646   52.129   1.6383   56.162   3.4405 -4.033524 3.810666 
1 1 1   -1   36   20 o   38.134   1.6416   14.467   0.8688   13.059   1.5237   16.334   2.0214   36.027   2.1147   40.241   2.5116 -4.214199 3.283300 
1 1 1   -1   36   21 o   26.155   2.4691   7.8761   0.6972   9.5478   1.0936   4.9367   1.9231   30.826   1.7739   21.484   4.6087 9.342682 4.938271 
1 1 1   -1   36   22 o   50.714   1.4773   25.996   1.0551   28.250   2.0859   23.688   2.1350   52.968   1.9690   48.461   2.2028 4.506794 2.954583 
1 1 1   -1   36   23 o   32.522   2.0332   10.776   0.8907   10.878   1.5176   10.632   2.1565   32.803   2.3131   32.241   3.3444 0.5619164 4.066389 
1 1 1   -1   36   24 o   22.817   3.1579   5.5072   0.9645   4.5558   1.6804   6.7891   2.2641   20.571   4.2293   25.062   4.6905 -4.491095 6.315716 
1 1 1   -1   36   25 o   46.595   1.7798   21.956   1.1571   20.662   2.0797   23.578   2.6081   45.123   2.3045   48.067   2.7130 -2.943336 3.559675 
1 1 1   -1   36   26 o   14.271   3.4685   1.9714   0.8226   2.3132   1.2718   1.3455   2.3286   14.626   4.1533   13.917   5.5564 0.7091980 6.937090 
1 1 1   -1   36   27 o   12.917   3.5103   1.2376   0.9316   2.0859   1.8708   0.3963   1.8555   14.473   5.1371   11.361   4.7853 3.111417 7.020577 
1 1 1   -1   36   28 o   19.899   3.3288   4.4634   0.8762   4.8753   1.3763   3.7417   2.4115   21.666   3.1760   18.131   5.8512 3.535040 6.657586 
1 1 1   -1   36   29 f   42.269   1.8364   18.241   1.0741   17.142   1.8862   19.695   2.4945   40.931   2.3041   43.607   2.8602 -2.675816 3.672814 
1 1 1   -1   36   30 o   14.385   3.9714   1.8601   1.1342   1.5176   1.9476   2.3378   2.7156   13.211   5.1348   15.559   6.0599 -2.347525 7.942853 
1 1 1   -1   36   31 o   29.282   2.3129   8.8024   0.8908   7.8244   1.4223   10.442   2.3839   27.474   2.5885   31.090   3.8338 -3.616098 4.625848 
1 1 1   -1   36   32 o   12.275   3.6706   0.7004   1.0571  -0.1413   1.7848   1.9231   2.5928   10.094   4.4672   14.455   5.8256 -4.361356 7.341203 
1 1 1   -1   36   33 o   24.533   3.1197   7.0485   1.0311   8.3435   1.9630   5.6156   2.1719   27.660   3.5484   21.405   5.1321 6.255470 6.239366 
1 1 1   -1   36   34 o   14.835   3.6016   2.0525   1.1273   4.5558   2.0675  -0.9492   2.4791   19.033   5.2596   10.636   4.9216 8.397182 7.203143 
1 1 1   -1   36   35 o   10.485   3.2986   0.1346   0.9096   0.2212   1.4346  -0.0154   2.4852   9.5105   4.1121   11.460   5.1587 -1.949240 6.597110 
1 1 1   -1   37    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   37    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   37    3 o   76.427   2.2509   58.534   3.4406   58.534   3.4406  ?   ?    76.427   2.2509  ?   ?       ?      ? 
1 1 1   -1   37    4 o   48.611   1.4066   22.384   0.8394   19.633   1.2442   28.090   2.5805   44.290   1.4046   52.932   2.4376 -8.641479 2.813262 
1 1 1   -1   37    5 f   44.352   1.4307   20.372   0.8035   22.370   1.3117   17.212   2.0736   47.276   1.3873   41.428   2.5026 5.848057 2.861438 
1 1 1   -1   37    6 o  114.201   1.7242  134.377   2.5137  145.573   4.1134  116.785   6.4635  120.569   1.7058  107.834   2.9970 12.73506 3.448425 
1 1 1   -1   37    7 o   45.339   1.4920   19.953   0.7928   18.788   1.1551   22.502   2.5283   43.326   1.3330   47.352   2.6697 -4.025566 2.983948 
1 1 1   -1   37    8 o   67.145   1.4946   46.368   1.2326   49.238   1.9323   41.312   3.4038   70.135   1.3776   64.155   2.6528 5.979385 2.989119 
1 1 1   -1   37    9 o   45.749   1.5820   20.694   0.8765   20.072   1.3179   21.928   2.6173   44.775   1.4717   46.722   2.8009 -1.947960 3.164043 
1 1 1   -1   37   10 o   9.6914   2.9511  -0.0213   0.6355   0.4485   0.9032  -1.1366   2.1443   8.8448   3.4827   10.538   4.7651 -1.693263 5.902168 
1 1 1   -1   37   11 o   43.256   1.8491   19.231   0.8792   19.894   1.2687   17.735   2.8631   44.571   1.4233   41.941   3.4133 2.630402 3.698118 
1 1 1   -1   37   12 o   18.306   3.2426   3.3707   0.7468   3.3178   1.0967   3.4836   2.3409   18.154   3.0206   18.459   5.7389 -0.3047619 6.485295 
1 1 1   -1   37   13 o   59.386   1.7120   34.538   1.1317   33.184   1.6067   37.764   3.8277   57.560   1.3956   61.211   3.1266 -3.651093 3.423990 
1 1 1   -1   37   14 o   37.513   2.0476   15.906   0.8436   19.200   1.3056   9.8918   2.3839   43.775   1.4913   31.251   3.8141 12.52407 4.095285 
1 1 1   -1   37   15 o   78.836   1.8332   63.438   1.6362   64.933   2.3931   60.205   5.1732   80.496   1.4865   77.177   3.3516 3.318733 3.666402 
1 1 1   -1   37   16 o   40.175   1.9313   15.470   0.8605   14.297   1.2073   18.380   2.9952   37.760   1.5987   42.590   3.5163 -4.830475 3.862644 
1 1 1   -1   37   17 o   43.305   1.9716   18.347   0.9750   17.403   1.4008   20.509   3.2072   41.650   1.6817   44.961   3.5666 -3.311550 3.943187 
1 1 1   -1   37   18 o   16.693   4.0449   2.4393   0.9343   1.9692   1.2964   3.6526   3.3454   13.863   4.2629   19.524   6.8755 -5.661026 8.089830 
1 1 1   -1   37   19 o   33.127   2.4994   11.104   0.8540   11.032   1.1796   11.296   3.0935   33.141   1.7797   33.112   4.6712 0.2865219E-01 4.998754 
1 1 1   -1   37   20 o   17.513   3.8194   2.8517   0.8122   2.4699   1.0906   3.9659   3.1826   15.265   3.6219   19.761   6.7256 -4.495876 7.638854 
1 1 1   -1   37   21 o   30.019   2.5926   8.7194   0.7655   8.1746   1.0199   10.359   3.0689   28.510   1.7887   31.528   4.8669 -3.018076 5.185196 
1 1 1   -1   37   22 o   15.080   2.6795   1.8863   0.6920  -0.3901   1.1735   5.1579   1.6865   8.1087   3.6011   22.052   3.9686 -13.94307 5.358918 
1 1 1   -1   37   23 o   13.353   3.4576   1.4612   0.8755   2.1228   1.4653   0.4792   2.1750   14.292   4.5560   12.413   5.2023 1.878724 6.915278 
1 1 1   -1   37   24 o   41.762   1.7863   17.602   1.0311   16.601   1.8063   18.933   2.4023   40.469   2.2318   43.055   2.7898 -2.585728 3.572650 
1 1 1   -1   37   25 o   34.536   1.8556   12.021   0.8924   10.743   1.5790   13.683   2.0521   32.498   2.4294   36.573   2.8054 -4.075283 3.711119 
1 1 1   -1   37   26 o   15.822   3.2993   2.7385   0.7944   3.0966   1.3978   2.2671   1.8401   16.802   4.1732   14.843   5.1114 1.958603 6.598652 
1 1 1   -1   37   27 o   33.180   1.9743   11.345   0.9239   12.193   1.8371   10.488   1.8586   34.471   2.6647   31.890   2.9140 2.580238 3.948641 
1 1 1   -1   37   28 o   14.264   3.6674   1.6130   0.9909   0.0215   1.6865   3.8799   2.4023   10.250   4.4456   18.279   5.8341 -8.028769 7.334875 
1 1 1   -1   37   29 o   40.255   1.9812   16.712   1.0904   16.110   1.8801   17.544   2.5958   39.603   2.3736   40.906   3.1729 -1.303082 3.962494 
1 1 1   -1   37   30 o   14.453   3.6258   2.2204   0.9332   1.9476   1.9169   2.4791   1.8186   13.939   5.1708   14.967   5.0841 -1.027953 7.251533 
1 1 1   -1   37   31 o   28.403   2.6367   8.2905   0.9836   6.6939   1.5421   11.102   2.7156   25.178   3.0624   31.628   4.2931 -6.449421 5.273493 
1 1 1   -1   37   32 o   15.110   3.7520   2.5743   1.0306   1.4346   2.0060   3.7786   2.1197   12.793   5.1372   17.427   5.4697 -4.633604 7.503915 
1 1 1   -1   37   33 o   19.953   3.4901   5.0722   1.0586   6.6662   1.6681   2.3040   2.8969   24.856   3.3555   15.050   6.1208 9.806600 6.980249 
1 1 1   -1   37   34 o   18.494   3.6169   4.2318   0.9677   3.5359   1.7357   5.1087   2.1873   16.947   4.8647   20.041   5.3536 -3.094084 7.233729 
1 1 1   -1   38    1 f   63.643   1.2260   40.535   1.5606   40.535   1.5606  ?   ?    63.643   1.2260  ?   ?       ?      ? 
1 1 1   -1   38    2 o   19.042   2.1053   3.6342   0.8018   3.6342   0.8018  ?   ?    19.042   2.1053  ?   ?       ?      ? 
1 1 1   -1   38    3 o   71.930   1.2193   51.779   1.7541   51.779   1.7541  ?   ?    71.930   1.2193  ?   ?       ?      ? 
1 1 1   -1   38    4 o   38.720   1.6425   16.247   0.7786   19.867   1.3025   10.869   1.9354   44.547   1.4620   32.894   2.9418 11.65349 3.285080 
1 1 1   -1   38    5 o   52.523   1.5206   27.186   0.9761   26.161   1.4746   29.193   2.8877   51.119   1.4423   53.927   2.6774 -2.807514 3.041154 
1 1 1   -1   38    6 o   83.622   1.4437   69.452   1.5317   67.722   2.3992   72.505   4.2363   82.244   1.4586   85.001   2.4919 -2.756805 2.887410 
1 1 1   -1   38    7 o   90.395   1.4889   80.898   1.7278   77.906   2.7279   86.068   4.7124   88.200   1.5465   92.589   2.5448 -4.389687 2.977846 
1 1 1   -1   38    8 o   21.495   2.9865   4.9424   0.6864   5.2163   0.9738   4.2885   2.3255   22.804   2.1352   20.186   5.5782 2.618507 5.972907 
1 1 1   -1   38    9 o   38.500   1.8225   15.869   0.8034   17.762   1.2257   12.266   2.3316   42.114   1.4553   34.886   3.3418 7.227943 3.644939 
1 1 1   -1   38   10 o   46.026   1.6120   19.869   0.8027   18.005   1.1059   24.803   2.9276   42.406   1.3040   49.645   2.9485 -7.239243 3.224009 
1 1 1   -1   38   11 o   42.314   1.5988   17.829   0.8198   17.513   1.2380   18.447   2.4269   41.813   1.4804   42.815   2.8342 -1.001797 3.197522 
1 1 1   -1   38   12 o   47.049   1.5183   20.639   0.8018   18.275   1.1213   26.570   2.8140   42.718   1.3124   51.380   2.7384 -8.661911 3.036640 
1 1 1   -1   38   13 o   66.171   1.7248   45.218   1.3396   47.579   2.0244   40.600   3.9598   68.909   1.4689   63.433   3.1212 5.475761 3.449617 
1 1 1   -1   38   14 o   51.645   1.8101   27.051   1.0583   27.390   1.5421   26.309   3.3731   52.278   1.4749   51.012   3.3061 1.266079 3.620212 
1 1 1   -1   38   15 o   49.321   1.7979   25.673   1.0014   27.752   1.4930   21.436   3.0413   52.622   1.4186   46.021   3.3042 6.600910 3.595897 
1 1 1   -1   38   16 o   35.763   2.3947   12.074   0.9577   10.755   1.3394   15.385   3.3608   32.717   2.0470   38.809   4.3299 -6.092609 4.789331 
1 1 1   -1   38   17 o   59.445   1.9486   33.847   1.2973   31.082   1.8278   40.606   4.4698   55.658   1.6420   63.232   3.5344 -7.573792 3.897218 
1 1 1   -1   38   18 o   24.964   2.9513   5.9784   0.8065   5.1763   1.1305   7.9749   2.8140   22.653   2.4953   27.275   5.3492 -4.622149 5.902561 
1 1 1   -1   38   19 o   47.036   2.1131   21.522   1.1144   20.128   1.5790   24.868   3.7878   44.757   1.7640   49.314   3.8405 -4.556541 4.226194 
1 1 1   -1   38   20 f   59.990   2.1493   37.783   1.3391   39.398   1.8862   33.829   4.6172   62.641   1.5056   57.338   4.0263 5.303654 4.298613 
1 1 1   -1   38   21 o   21.417   4.0280   4.4108   0.9061   3.9475   1.1766   5.9627   3.9414   19.693   2.9874   23.141   7.4816 -3.448246 8.055969 
1 1 1   -1   38   22 o   25.809   3.7813   8.1816   1.0380   9.5723   1.4531   4.7032   3.6342   30.741   2.3634   20.877   7.1838 9.864292 7.562624 
1 1 1   -1   38   23 o   35.761   2.2000   13.392   1.0001   14.229   1.6220   12.045   2.6081   37.485   2.1635   34.037   3.8313 3.448162 4.399942 
1 1 1   -1   38   24 o   37.352   2.0742   14.388   1.0451   14.853   1.8002   13.744   2.4914   38.237   2.3540   36.467   3.4159 1.769505 4.148479 
1 1 1   -1   38   25 o   8.4234   2.7186  -0.9740   0.7217  -0.1137   1.5606  -1.7142   1.3425   9.7837   4.2603   7.0631   3.3784 2.720602 5.437283 
1 1 1   -1   38   26 o   39.565   1.7532   16.010   0.9664   16.119   1.7633   15.879   2.1381   39.799   2.2153   39.331   2.7181 0.4685173 3.506494 
1 1 1   -1   38   27 o   32.219   2.1126   10.693   0.9560   9.6184   1.7541   11.981   2.1012   30.494   2.8762   33.944   3.0952 -3.450247 4.225240 
1 1 1   -1   38   28 o   11.057   3.1846   0.6555   0.7946   0.0399   1.8309   1.1274   1.4039   10.615   4.6184   11.500   4.3860 -0.8844042 6.369220 
1 1 1   -1   38   29 o   20.107   3.4686   4.6436   0.9290   4.9459   1.4438   4.0980   2.6051   21.670   3.3314   18.543   6.0849 3.127447 6.937110 
1 1 1   -1   38   30 o   44.275   2.1178   20.806   1.2692   21.882   2.2211   19.372   2.9614   46.006   2.4138   42.543   3.4805 3.463146 4.235593 
1 1 1   -1   38   31 o   23.838   3.1828   6.7551   1.0077   8.4941   1.8555   4.6879   2.2057   28.181   3.2920   19.495   5.4483 8.686754 6.365672 
1 1 1   -1   38   32 o   23.546   3.3585   6.3567   1.0294   5.8184   1.6742   7.2161   2.6726   23.101   3.6237   23.991   5.6558 -0.8891106 6.717061 
1 1 1   -1   38   33 o   10.503   3.2018   0.3015   0.8608  -0.3410   1.5729   1.0783   1.9016   9.1016   4.1002   11.905   4.9187 -2.803370 6.403555 
1 1 1   -1   38   34 o   16.477   4.0846   3.2815   1.1107   1.8002   1.7664   5.7907   2.9921   12.904   4.9204   20.050   6.5213 -7.146105 8.169269 
1 1 1   -1   39    1 o   5.9660   2.7209  -0.4915   0.7250  -0.4915   0.7250  ?   ?    5.9660   2.7209  ?   ?       ?      ? 
1 1 1   -1   39    2 o   13.620   2.9802   1.9384   0.7895   1.9384   0.7895  ?   ?    13.620   2.9802  ?   ?       ?      ? 
1 1 1   -1   39    3 o   73.930   1.1656   54.703   1.7234   54.703   1.7234  ?   ?    73.930   1.1656  ?   ?       ?      ? 
1 1 1   -1   39    4 o   38.762   1.8897   16.335   0.8210   18.622   1.2472   11.929   2.4023   43.124   1.4461   34.400   3.4917 8.723995 3.779315 
1 1 1   -1   39    5 o   67.878   1.4926   43.124   1.1808   37.859   1.6865   55.419   3.9383   61.490   1.3714   74.265   2.6515 -12.77460 2.985173 
1 1 1   -1   39    6 o   15.106   3.0636   2.3199   0.6498   2.7556   0.9431   1.3548   2.0890   16.291   3.0075   13.920   5.3383 2.370909 6.127170 
1 1 1   -1   39    7 o   86.292   1.4674   74.261   1.6191   73.021   2.5620   76.388   4.3991   85.383   1.5003   87.200   2.5224 -1.817062 2.934883 
1 1 1   -1   39    8 o   42.496   1.6780   18.216   0.7991   18.346   1.1551   17.925   2.5928   42.803   1.3493   42.189   3.0728 0.6141090 3.356000 
1 1 1   -1   39    9 o   66.068   1.4001   44.585   1.2002   47.315   1.9814   40.391   3.0443   68.728   1.4415   63.407   2.4006 5.321587 2.800184 
1 1 1   -1   39   10 o   42.699   1.7128   17.586   0.8667   16.211   1.2657   20.573   2.7494   40.220   1.5734   45.177   3.0429 -4.957638 3.425653 
1 1 1   -1   39   11 o   28.887   2.1984   7.5470   0.7514   5.9843   1.0660   11.280   2.5467   24.410   2.1835   33.365   3.8164 -8.955555 4.396876 
1 1 1   -1   39   12 o   39.266   2.0354   15.601   0.9312   15.710   1.3793   15.375   2.8662   39.577   1.7426   38.954   3.6789 0.6229858 4.070721 
1 1 1   -1   39   13 o   38.584   1.7854   14.729   0.8567   14.107   1.3117   15.901   2.4699   37.497   1.7491   39.670   3.1130 -2.172924 3.570750 
1 1 1   -1   39   14 o   18.137   3.3873   3.4229   0.7950   3.5205   1.1766   3.2195   2.4515   18.370   3.3244   17.903   5.9027 0.4670200 6.774515 
1 1 1   -1   39   15 o   53.174   1.8483   29.810   1.0721   31.863   1.5606   25.304   3.4253   56.384   1.3839   49.964   3.4278 6.420952 3.696588 
1 1 1   -1   39   16 o   26.107   3.0540   7.1396   0.9030   7.2100   1.3425   6.9949   2.7587   26.742   2.5101   25.472   5.5685 1.270079 6.108078 
1 1 1   -1   39   17 o   24.672   3.0250   5.5102   0.7893   4.3592   1.0691   8.7583   3.0167   20.780   2.5723   28.564   5.4760 -7.783112 6.050059 
1 1 1   -1   39   18 f   11.157   3.3073   0.2064   0.7825   0.9308   1.0844  -1.6712   2.8109   10.606   3.8963   11.708   5.3452 -1.102018 6.614547 
1 1 1   -1   39   19 o   44.691   2.6641   21.338   1.2320   22.505   1.7418   18.518   4.2086   47.295   1.8415   42.088   4.9998 5.206623 5.328148 
1 1 1   -1   39   20 o   20.131   3.8766   4.1274   0.8511   4.1871   1.0998   3.9229   3.7632   20.312   2.7072   19.949   7.2652 0.3624954 7.753189 
1 1 1   -1   39   21 o   19.021   3.8224   3.7840   1.0308   4.9183   1.3732   0.3686   4.1349   21.929   3.1309   16.112   6.9742 5.816750 7.644733 
1 1 1   -1   39   22 o   14.435   3.8544   1.5631   0.9970   2.2272   1.3978  -0.0891   3.4775   14.468   4.4218   14.401   6.3145 0.6735229E-01 7.708786 
1 1 1   -1   39   23 o   29.301   4.2672   8.7061   1.0971   7.9012   1.3978   11.643   5.0995   27.860   2.5085   30.742   8.1573 -2.882450 8.534315 
1 1 1   -1   39   24 o   57.806   1.6245   33.913   1.2604   33.617   2.1228   34.345   3.1027   57.668   1.8405   57.944   2.6774 -0.2754211 3.248935 
1 1 1   -1   39   25 o   19.047   2.9262   4.0210   0.8965   7.2622   1.7510   0.6205   1.8371   26.442   3.3111   11.652   4.8256 14.79018 5.852312 
1 1 1   -1   39   26 o   22.860   2.8131   5.6485   0.8815   5.8798   1.6742   5.3914   1.8616   23.655   3.5389   22.066   4.3738 1.588892 5.626189 
1 1 1   -1   39   27 o   14.439   3.5068   2.1730   0.8835   2.6911   1.5360   1.4715   2.0797   15.490   4.6158   13.389   5.2807 2.101677 7.013661 
1 1 1   -1   39   28 o   26.856   2.5881   7.6647   0.9782   7.5909   1.8493   7.7476   2.0767   26.808   3.4493   26.903   3.8595 -0.9527588E-01 5.176224 
1 1 1   -1   39   29 o   36.988   2.1382   14.442   1.1081   15.409   2.1166   13.379   2.3255   38.448   2.7526   35.528   3.2728 2.920403 4.276431 
1 1 1   -1   39   30 f   13.079   3.2622   1.4979   0.8588   2.7310   1.3978  -0.4669   2.2272   15.390   4.3489   10.768   4.8635 4.621336 6.524338 
1 1 1   -1   39   31 o   11.431   3.5377   0.0415   1.1149  -1.2227   2.1289   1.4316   2.3409   9.6592   4.5044   13.203   5.4564 -3.543844 7.075439 
1 1 1   -1   39   32 o   11.141   3.3832   0.5190   0.9289   0.0461   1.6128   1.1612   2.1903   9.7640   4.2906   12.518   5.2320 -2.754292 6.766322 
1 1 1   -1   39   33 o   12.612   3.6792   0.9977   1.1394   2.4545   2.1750  -0.6052   2.3931   14.502   5.4802   10.722   4.9105 3.780184 7.358400 
1 1 1   -1   40    1 o   25.659   1.7659   6.5987   0.9062   6.5987   0.9062  ?   ?    25.659   1.7659  ?   ?       ?      ? 
1 1 1   -1   40    2 o  114.496   1.4958  131.306   3.4253  131.306   3.4253  ?   ?   114.496   1.4958  ?   ?       ?      ? 
1 1 1   -1   40    3 o   48.341   1.1280   23.390   1.0906   23.390   1.0906  ?   ?    48.341   1.1280  ?   ?       ?      ? 
1 1 1   -1   40    4 o   48.320   1.1603   23.372   1.1213   23.372   1.1213  ?   ?    48.320   1.1603  ?   ?       ?      ? 
1 1 1   -1   40    5 o   50.493   1.5706   26.317   0.9836   28.204   1.5606   23.101   2.6604   53.063   1.4705   47.922   2.7757 5.141144 3.141148 
1 1 1   -1   40    6 f   43.106   1.6524   18.910   0.8644   19.464   1.3271   17.876   2.4791   44.078   1.5054   42.133   2.9420 1.944660 3.304759 
1 1 1   -1   40    7 o   45.746   1.6367   21.002   0.9047   20.960   1.3701   21.083   2.6634   45.739   1.4978   45.752   2.9107 -0.1350403E-01 3.273436 
1 1 1   -1   40    8 o   54.863   1.6408   28.715   1.0513   26.054   1.5145   34.757   3.4376   50.993   1.4850   58.732   2.9265 -7.739456 3.281680 
1 1 1   -1   40    9 o   56.096   1.5605   32.326   1.0230   33.706   1.5360   29.574   3.0628   58.010   1.3239   54.182   2.8264 3.827648 3.121081 
1 1 1   -1   40   10 o   58.342   1.5498   34.037   1.0633   33.734   1.5759   34.667   3.2686   58.028   1.3579   58.656   2.7863 -0.6277924 3.099535 
1 1 1   -1   40   11 o   48.195   1.7211   23.810   0.9649   24.634   1.4408   22.140   2.9215   49.578   1.4530   46.812   3.1204 2.765419 3.442142 
1 1 1   -1   40   12 o   73.505   1.7235   54.760   1.4787   55.446   2.1965   53.345   4.5251   74.371   1.4767   72.640   3.1147 1.730476 3.447033 
1 1 1   -1   40   13 o   40.373   2.0455   16.951   0.9059   17.722   1.3117   15.228   2.9276   42.039   1.5601   38.707   3.7817 3.332073 4.090907 
1 1 1   -1   40   14 o   60.458   1.8595   35.233   1.2858   32.572   1.8371   41.438   4.2854   56.982   1.6120   63.934   3.3515 -6.952442 3.718963 
1 1 1   -1   40   15 o   48.534   1.8725   22.873   1.0669   21.228   1.5514   26.496   3.4161   45.984   1.6869   51.085   3.3435 -5.101063 3.744935 
1 1 1   -1   40   16 o   35.803   2.4516   13.425   0.9183   13.947   1.2964   12.159   3.1488   37.263   1.7395   34.344   4.5842 2.919033 4.903173 
1 1 1   -1   40   17 o   35.274   2.3118   12.296   0.9680   11.594   1.4254   13.781   3.0167   33.928   2.1006   36.620   4.1189 -2.692265 4.623657 
1 1 1   -1   40   18 o   43.430   2.5043   20.336   1.1819   22.011   1.7295   16.721   3.7325   46.768   1.8491   40.093   4.6548 6.674427 5.008571 
1 1 1   -1   40   19 o   31.511   3.5510   11.941   1.0909   13.824   1.5729   7.6800   3.5604   37.007   2.1251   26.014   6.7765 10.99288 7.101918 
1 1 1   -1   40   20 o   22.187   3.8972   5.8796   1.0327   7.1578   1.3640   1.8954   4.2516   26.550   2.5687   17.824   7.3589 8.726320 7.794372 
1 1 1   -1   40   21 o   25.140   3.5682   6.2539   1.0435   5.0319   1.4961   9.0716   3.4499   22.091   3.3861   28.188   6.2819 -6.097017 7.136380 
1 1 1   -1   40   22 o   19.690   3.8280   4.2737   1.0987   5.4067   1.5575   1.5606   3.7294   22.877   3.4041   16.502   6.8575 6.374861 7.655914 
1 1 1   -1   40   23 o   49.660   2.4993   24.657   1.2694   23.461   1.7295   27.955   4.7708   48.190   1.7945   51.130   4.6654 -2.940102 4.998596 
1 1 1   -1   40   24 o   18.884   3.8521   3.8530   0.9793   4.4175   1.3148   2.2057   3.8369   20.655   3.1828   17.113   7.0161 3.541895 7.704243 
1 1 1   -1   40   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   40   26 o   14.122   3.5334   1.9912   0.8729   2.3409   1.4008   1.4131   2.3163   14.549   4.4228   13.695   5.5116 0.8537521 7.066732 
1 1 1   -1   40   27 o   25.839   3.4617   7.5805   1.0570   7.6923   1.6097   7.3667   3.0781   27.173   2.9620   24.505   6.2578 2.667826 6.923460 
1 1 1   -1   40   28 o   19.918   3.8516   4.5999   1.1279   2.8447   1.9630   6.9704   2.6511   15.770   5.2820   24.065   5.6070 -8.295395 7.703165 
1 1 1   -1   40   29 o   9.8083   2.9065  -1.0589   0.7734   2.0490   1.8248  -3.3454   1.3425   13.877   5.0586   5.7397   2.8637 8.137289 5.812906 
1 1 1   -1   40   30 o   26.847   2.7057   7.9240   1.0042   7.6800   1.7818   8.2391   2.3009   26.677   3.3395   27.018   4.2582 -0.3407917 5.411483 
1 1 1   -1   40   31 o   10.910   3.4411  -0.2163   1.0939   0.5315   1.9538  -1.1674   2.4852   11.281   4.8365   10.539   4.8961 0.7422915 6.882122 
1 1 1   -1   40   32 o   27.586   2.6109   8.3827   0.9818   8.0886   1.6927   8.7890   2.3378   27.420   3.0866   27.752   4.2120 -0.3317432 5.221875 
1 1 1   -1   40   33 o   16.588   3.9788   3.5313   1.0387   2.9553   1.6282   4.5466   2.8692   15.387   4.7867   17.790   6.3570 -2.403034 7.957661 
1 1 1   -1   41    1 f   68.228   1.2382   46.611   1.6896   46.611   1.6896  ?   ?    68.228   1.2382  ?   ?       ?      ? 
1 1 1   -1   41    2 o   12.763   3.1257   1.7080   0.7926   1.7080   0.7926  ?   ?    12.763   3.1257  ?   ?       ?      ? 
1 1 1   -1   41    3 o   38.629   1.3480   14.945   1.0414   14.945   1.0414  ?   ?    38.629   1.3480  ?   ?       ?      ? 
1 1 1   -1   41    4 o   48.793   1.2718   23.842   1.2411   23.842   1.2411  ?   ?    48.793   1.2718  ?   ?       ?      ? 
1 1 1   -1   41    5 o   29.508   2.2417   8.9636   0.7360   9.2498   1.0691   8.3313   2.3624   30.371   1.7600   28.645   4.1235 1.726128 4.483429 
1 1 1   -1   41    6 o   45.543   1.6274   20.875   0.9271   20.957   1.4469   20.730   2.5805   45.726   1.5822   45.360   2.8445 0.3660545 3.254867 
1 1 1   -1   41    7 o   32.314   2.0798   10.892   0.7721   11.563   1.1551   9.5386   2.3286   33.957   1.7008   30.672   3.7960 3.285395 4.159589 
1 1 1   -1   41    8 o   40.987   1.7487   17.275   0.9011   18.306   1.4408   15.554   2.4054   42.724   1.6861   39.251   3.0641 3.473042 3.497413 
1 1 1   -1   41    9 o   21.223   2.9119   5.7565   0.7549   8.0425   1.1520   1.4100   2.1903   28.296   2.0356   14.150   5.4565 14.14570 5.823846 
1 1 1   -1   41   10 o   33.392   2.1748   11.204   0.8269   11.093   1.2012   11.449   2.6542   33.245   1.8065   33.540   3.9568 -0.2955666 4.349653 
1 1 1   -1   41   11 o   65.690   1.7504   42.719   1.3089   41.506   1.8893   45.456   4.2609   64.346   1.4681   67.035   3.1781 -2.689468 3.500774 
1 1 1   -1   41   12 o   26.269   3.2590   8.5843   0.8486   10.460   1.2227   4.3284   2.7740   32.273   1.8942   20.265   6.2367 12.00771 6.517992 
1 1 1   -1   41   13 o   51.362   1.8628   27.065   1.0926   27.842   1.6097   25.424   3.4007   52.684   1.5277   50.040   3.3980 2.643326 3.725608 
1 1 1   -1   41   14 o   25.235   2.8517   6.3423   0.8719   5.6740   1.3210   7.6401   2.5651   23.689   2.7881   26.780   4.9754 -3.091177 5.703312 
1 1 1   -1   41   15 o   32.487   2.4366   10.504   0.9306   10.052   1.3670   11.468   2.9153   31.592   2.1636   33.382   4.3666 -1.790302 4.873261 
1 1 1   -1   41   16 o   36.058   2.8580   13.710   1.0717   14.180   1.5084   12.555   3.7018   37.526   2.0097   34.590   5.3510 2.936764 5.715939 
1 1 1   -1   41   17 o   25.556   3.6253   6.3788   0.9817   5.5450   1.3425   8.6477   3.6526   23.365   2.8728   27.748   6.6571 -4.383051 7.250513 
1 1 1   -1   41   18 o   33.433   2.9650   10.313   1.0799   8.5340   1.4715   15.219   4.0581   29.012   2.5360   37.853   5.3603 -8.841114 5.929960 
1 1 1   -1   41   19 o   34.207   3.2279   14.519   0.9993   17.255   1.4346   8.2391   3.2932   41.392   1.7330   27.021   6.2188 14.37092 6.455701 
1 1 1   -1   41   20 o   43.417   2.4719   18.213   1.0778   16.773   1.4438   22.453   4.2516   40.779   1.7703   46.054   4.6160 -5.274220 4.943792 
1 1 1   -1   41   21 o   37.656   3.4385   17.141   1.2111   19.747   1.7418   11.194   3.9752   44.192   1.9708   31.121   6.5885 13.07106 6.876965 
1 1 1   -1   41   22 o   33.082   3.1707   11.959   1.1573   12.362   1.7234   11.136   3.5236   34.820   2.4747   31.343   5.8386 3.477152 6.341409 
1 1 1   -1   41   23 o   15.802   4.3828   2.0014   1.1834   2.2272   1.6005   1.3609   4.5404   14.499   4.7695   17.104   7.3543 -2.604939 8.765519 
1 1 1   -1   41   24 o   27.435   4.2517   9.9418   1.2869   11.658   1.7603   5.2746   4.7862   33.693   2.6122   21.178   8.0922 12.51580 8.503363 
1 1 1   -1   41   25 o   24.659   4.2509   6.6532   1.1078   6.0672   1.4746   8.4234   4.4544   24.143   3.0538   25.176   7.9345 -1.032888 8.501896 
1 1 1   -1   41   26 o   14.156   4.3458   0.6983   1.2186  -0.5315   1.6896   3.8799   4.3715   9.4526   4.2544   18.859   7.5792 -9.406905 8.691656 
1 1 1   -1   41   27 o   15.071   4.3323   1.5790   1.3101   2.4453   1.7633  -0.9247   5.0964   14.837   5.0062   15.304   7.0720 -0.4674196 8.664617 
1 1 1   -1   41   28 o   10.429   3.2168   0.2182   0.8053   0.2826   1.2380   0.0983   2.3040   9.2483   3.9027   11.610   5.1147 -2.361466 6.433571 
1 1 1   -1   41   29 o   14.041   3.8592   2.0063   1.0699   1.7787   1.8401   2.3224   2.5559   13.225   5.0280   14.857   5.8559 -1.631807 7.718342 
1 1 1   -1   41   30 o   12.701   3.4653   1.5161   0.8841   1.8217   1.5329   1.0998   2.0890   12.995   4.6463   12.407   5.1426 0.5872221 6.930664 
1 1 1   -1   41   31 o   14.868   3.1962   2.5166   0.8542   3.9537   1.4746   0.5376   2.0306   18.406   4.1105   11.330   4.8954 7.076523 6.392300 
1 1 1   -1   41   32 o   19.218   3.4600   4.7864   1.0942   6.7246   1.8217   1.8708   2.7402   24.512   3.7160   13.924   5.8376 10.58761 6.919957 
1 1 1   -1   42    1 o   70.444   1.3519   49.711   1.9046   49.711   1.9046  ?   ?    70.444   1.3519  ?   ?       ?      ? 
1 1 1   -1   42    2 o   64.142   1.1902   41.199   1.5268   41.199   1.5268  ?   ?    64.142   1.1902  ?   ?       ?      ? 
1 1 1   -1   42    3 f   80.393   1.3355   64.745   2.1473   64.745   2.1473  ?   ?    80.393   1.3355  ?   ?       ?      ? 
1 1 1   -1   42    4 o   21.526   2.0836   4.6541   0.8970   4.6541   0.8970  ?   ?    21.526   2.0836  ?   ?       ?      ? 
1 1 1   -1   42    5 o   58.864   1.5661   34.305   1.1668   32.920   1.8155   36.796   3.2655   57.300   1.5843   60.428   2.7020 -3.128448 3.132185 
1 1 1   -1   42    6 o   18.298   3.0326   3.4079   0.7069   3.2809   1.0783   3.6495   2.0521   18.025   2.9910   18.571   5.2764 -0.5455017 6.065150 
1 1 1   -1   42    7 o   22.889   3.0264   5.6757   0.7657   6.0703   1.1213   4.8261   2.4146   24.566   2.2822   21.212   5.6061 3.353823 6.052848 
1 1 1   -1   42    8 o   21.106   2.7455   4.4671   0.7063   4.0950   1.0752   5.1794   2.0582   20.154   2.6674   22.057   4.7995 -1.902777 5.490936 
1 1 1   -1   42    9 o   49.378   1.8204   25.044   1.0389   25.922   1.5452   23.243   3.1703   50.846   1.5195   47.910   3.3086 2.935730 3.640850 
1 1 1   -1   42   10 o   30.679   2.2395   9.0380   0.8272   8.0671   1.2134   11.118   2.5989   28.324   2.1421   33.034   3.9337 -4.710470 4.479078 
1 1 1   -1   42   11 o   34.125   2.3567   11.641   0.9019   11.363   1.2933   12.282   2.9798   33.627   1.9230   34.624   4.3032 -0.9963150 4.713318 
1 1 1   -1   42   12 f   60.750   1.7813   38.417   1.2379   40.560   1.8432   34.035   3.7693   63.592   1.4492   57.908   3.2546 5.684296 3.562680 
1 1 1   -1   42   13 o   33.735   2.4627   11.705   0.8822   11.873   1.2442   11.296   3.0321   34.374   1.8097   33.095   4.5808 1.278389 4.925326 
1 1 1   -1   42   14 o   33.617   2.3299   10.162   0.8652   8.2790   1.1827   15.292   3.2225   28.674   2.0624   38.560   4.1786 -9.885893 4.659834 
1 1 1   -1   42   15 o   30.380   3.0656   9.5584   0.9332   9.4095   1.2933   9.9441   3.3515   30.550   2.1167   30.210   5.7541 0.3405476 6.131114 
1 1 1   -1   42   16 o   13.048   3.4197   1.2970   0.7897   1.7848   1.1428   0.2058   2.5559   13.102   3.9970   12.993   5.5498 0.1096258 6.839340 
1 1 1   -1   42   17 o   22.481   3.3705   4.8481   0.8088   4.0735   1.0998   7.0011   3.0566   20.013   2.7476   24.949   6.1556 -4.935984 6.740944 
1 1 1   -1   42   18 o   25.397   3.5272   7.9108   0.9989   9.5816   1.4746   4.4022   3.0966   30.738   2.3986   20.057   6.6341 10.68097 7.054408 
1 1 1   -1   42   19 o   48.773   2.3839   25.047   1.2935   25.906   1.8862   23.172   4.1165   50.654   1.8619   46.893   4.3892 3.760777 4.767810 
1 1 1   -1   42   20 o   27.794   3.6631   8.8592   1.0502   9.4556   1.4868   7.4250   3.5758   30.487   2.4385   25.101   6.9086 5.386086 7.326271 
1 1 1   -1   42   21 o   30.752   3.8300   11.349   1.0699   12.319   1.4531   8.6415   4.0581   34.855   2.0844   26.649   7.3709 8.206202 7.659938 
1 1 1   -1   42   22 o   16.529   4.0288   2.6307   1.0215   3.1058   1.3763   1.2626   3.9629   16.810   4.1200   16.249   6.9246 0.5610123 8.057592 
1 1 1   -1   42   23 o   26.846   4.2356   6.4323   1.1568   3.7478   1.5022   15.425   5.0319   18.408   4.1755   35.283   7.3707 -16.87525 8.471193 
1 1 1   -1   42   24 o   13.585   4.1714   0.8340   1.1165   0.6758   1.5114   1.2810   4.2731   10.856   4.4192   16.315   7.0761 -5.458645 8.342712 
1 1 1   -1   42   25 o   15.342   4.2727   2.0514   1.1621   2.2180   1.5974   1.6067   4.2639   14.267   4.7649   16.416   7.0936 -2.149285 8.545382 
1 1 1   -1   42   26 o   21.971   4.0719   6.0600   1.1648   7.1485   1.5391   2.6726   4.7892   26.169   2.9407   17.773   7.5944 8.396286 8.143825 
1 1 1   -1   42   27 o   18.193   4.4839   3.7073   1.3363   4.3192   1.7756   1.8463   5.4006   19.245   4.6569   17.141   7.6638 2.104071 8.967777 
1 1 1   -1   42   28 o   19.435   3.3021   4.5422   1.0940   7.3329   1.4193  -4.8445   4.7739   26.467   2.6812   12.404   6.0355 14.06287 6.604232 
1 1 1   -1   42   29 o   14.825   4.3628   1.8943   1.2216   2.0306   1.6097   1.4653   5.0657   13.519   4.7685   16.130   7.3074 -2.610773 8.725588 
1 1 1   -1   42   30 o   18.207   4.2606   4.2454   1.2129   3.1826   1.9814   5.9228   3.1273   15.985   5.3068   20.429   6.6669 -4.444036 8.521151 
1 1 1   -1   42   31 o   11.429   3.3809   0.8963   0.8717   0.5560   1.4561   1.4039   2.1719   10.122   4.2501   12.736   5.2591 -2.613894 6.761747 
1 1 1   -1   43    1 o   7.8870   3.3759  -0.0338   0.9492  -0.0338   0.9492  ?   ?    7.8870   3.3759  ?   ?       ?      ? 
1 1 1   -1   43    2 o   36.322   1.3871   13.222   1.0076   13.222   1.0076  ?   ?    36.322   1.3871  ?   ?       ?      ? 
1 1 1   -1   43    3 o   12.695   3.2893   1.6927   0.8417   1.6927   0.8417  ?   ?    12.695   3.2893  ?   ?       ?      ? 
1 1 1   -1   43    4 o   75.788   1.2707   57.545   1.9261   57.545   1.9261  ?   ?    75.788   1.2707  ?   ?       ?      ? 
1 1 1   -1   43    5 o   34.882   1.3474   12.193   0.9400   12.193   0.9400  ?   ?    34.882   1.3474  ?   ?       ?      ? 
1 1 1   -1   43    6 o   18.533   3.1911   3.2224   0.7202   2.2426   1.0414   5.4190   2.3347   14.580   3.5905   22.487   5.2765 -7.907041 6.382227 
1 1 1   -1   43    7 o   49.954   1.7971   25.138   1.0280   25.123   1.5022   25.172   3.2563   50.055   1.5006   49.853   3.2659 0.2020035 3.594154 
1 1 1   -1   43    8 o   18.712   2.8885   4.0811   0.7085   5.4036   1.1028   1.7050   1.9814   23.162   2.3807   14.262   5.2637 8.899706 5.777085 
1 1 1   -1   43    9 o   22.347   3.1791   5.2193   0.8431   5.2132   1.2626   5.2316   2.5375   22.713   2.7794   21.981   5.7184 0.7326355 6.358120 
1 1 1   -1   43   10 o   43.205   1.8710   17.642   0.9356   15.612   1.3332   22.419   3.1365   39.432   1.6906   46.977   3.3383 -7.545834 3.741976 
1 1 1   -1   43   11 o   52.057   1.7208   28.808   1.0742   32.274   1.6927   22.788   2.9399   56.716   1.4922   47.398   3.1013 9.318604 3.441634 
1 1 1   -1   43   12 o   19.506   3.4665   4.2239   0.8587   5.0258   1.2073   2.2487   2.9737   22.287   2.7085   16.725   6.3821 5.562075 6.933065 
1 1 1   -1   43   13 o   19.981   3.0634   4.8766   0.7898   6.5679   1.1796   1.4500   2.3900   25.507   2.3124   14.455   5.6737 11.05171 6.126848 
1 1 1   -1   43   14 o   15.784   3.8133   2.2712   0.8432   1.9876   1.1735   2.9952   2.9952   13.747   4.0177   17.822   6.4824 -4.075311 7.626509 
1 1 1   -1   43   15 o   24.837   3.3409   7.6134   0.8217   8.9364   1.1489   4.2916   2.8846   29.776   1.9293   19.897   6.3973 9.878721 6.681868 
1 1 1   -1   43   16 o   19.802   4.0405   3.9883   0.9875   3.6250   1.3670   4.9336   3.5574   18.404   3.8396   21.199   7.1106 -2.794798 8.081032 
1 1 1   -1   43   17 o   13.078   3.7006   1.1105   0.8580   0.8294   1.2257   1.7664   2.8600   10.620   4.0846   15.535   6.1719 -4.914878 7.401132 
1 1 1   -1   43   18 o   18.732   4.0460   3.4933   0.9401   3.0044   1.2810   4.8415   3.5328   16.663   3.9075   20.800   7.0860 -4.136810 8.091952 
1 1 1   -1   43   19 o   9.5266   3.2636  -2.0557   0.9494  -0.6666   1.2411  -6.5771   4.0397   7.9048   3.5930   11.148   5.4494 -3.243516 6.527264 
1 1 1   -1   43   20 o   22.477   3.8735   5.7524   1.0894   6.1809   1.5852   4.8107   3.4836   24.445   3.2423   20.509   7.0358 3.935392 7.746950 
1 1 1   -1   43   21 f   16.370   4.2419   2.1967   1.0454   0.8847   1.4592   5.5112   3.6864   11.228   4.4249   21.512   7.2384 -10.28431 8.483768 
1 1 1   -1   43   22 o   11.339   3.5895  -0.5446   1.0924   0.4915   1.5852  -2.8416   3.5144   10.758   4.4705   11.921   5.6171 -1.163559 7.178981 
1 1 1   -1   43   23 o   24.868   4.2427   7.9881   1.1247   8.9856   1.4469   4.5066   5.0504   29.591   2.4448   20.145   8.1255 9.446301 8.485312 
1 1 1   -1   43   24 o   24.805   4.1693   5.5570   1.0945   2.8017   1.4316   14.503   4.6479   15.757   4.3846   33.854   7.0927 -18.09716 8.338528 
1 1 1   -1   43   25 o   16.578   4.3119   2.7132   1.1896   3.1549   1.6036   1.4438   4.6080   16.600   4.6476   16.557   7.2643 0.4237747E-01 8.623791 
1 1 1   -1   43   26 o   13.677   4.0209   1.0037   1.1966   1.9845   1.6374  -1.6589   4.4452   13.591   4.8077   13.762   6.4463 -0.1712246 8.041700 
1 1 1   -1   43   27 o   15.649   4.1131   2.1612   1.2099   3.3024   1.5821  -1.5483   5.1425   16.774   4.5859   14.524   6.8294 2.249825 8.226254 
1 1 1   -1   43   28 o   18.269   4.6444   4.1168   1.3695   4.0305   1.8770   4.3499   5.0657   18.188   5.0051   18.351   7.8250 -0.1630573 9.288788 
1 1 1   -1   43   29 o   13.335   4.3128   0.8815   1.1711   0.5345   1.4961   2.1320   5.3914   10.233   4.3029   16.437   7.4757 -6.203222 8.625595 
1 1 1   -1   43   30 o   18.751   5.0112   4.6229   1.4495   3.4099   1.9569   8.0886   5.5910   16.443   5.2673   21.060   8.5268 -4.617262 10.02247 
1 1 1   -1   44    1 o   66.716   1.3238   44.605   1.7664   44.605   1.7664  ?   ?    66.716   1.3238  ?   ?       ?      ? 
1 1 1   -1   44    2 o   14.378   3.2026   2.1750   0.8970   2.1750   0.8970  ?   ?    14.378   3.2026  ?   ?       ?      ? 
1 1 1   -1   44    3 o   20.142   2.1047   4.0796   0.8479   4.0796   0.8479  ?   ?    20.142   2.1047  ?   ?       ?      ? 
1 1 1   -1   44    4 o   11.698   3.4056   1.4162   0.8448   1.4162   0.8448  ?   ?    11.698   3.4056  ?   ?       ?      ? 
1 1 1   -1   44    5 o   17.506   2.5094   3.0904   0.8786   3.0904   0.8786  ?   ?    17.506   2.5094  ?   ?       ?      ? 
1 1 1   -1   44    6 o   30.052   2.7161   10.314   0.8393   11.956   1.2564   7.0103   2.5283   34.499   1.8210   25.606   5.1178 8.893116 5.432158 
1 1 1   -1   44    7 o   9.5038   3.0558  -0.4871   0.6733  -0.6758   0.9462  -0.0215   2.3347   6.7294   3.0843   12.278   5.2763 -5.548826 6.111639 
1 1 1   -1   44    8 o   28.971   2.1021   8.0649   0.7105   7.2991   1.0230   9.8058   2.3255   26.946   1.8982   30.996   3.7513 -4.050102 4.204249 
1 1 1   -1   44    9 o   19.027   2.9855   3.7987   0.7149   3.8707   1.0998   3.6649   2.0429   19.556   2.8119   18.497   5.2674 1.058453 5.970916 
1 1 1   -1   44   10 o   13.140   3.3414   1.2746   0.6639   0.5652   0.9431   2.9614   2.2426   9.2270   3.5758   17.053   5.6456 -7.825706 6.682790 
1 1 1   -1   44   11 o   16.061   3.5844   2.4907   0.7862   2.1289   1.1366   3.3024   2.5498   14.171   3.8927   17.951   6.0199 -3.779900 7.168861 
1 1 1   -1   44   12 o   33.885   3.0400   13.344   1.0090   15.302   1.4715   9.0747   3.2102   38.985   1.8872   28.786   5.7797 10.19953 6.079975 
1 1 1   -1   44   13 o   23.757   3.4504   7.2762   0.9147   9.2098   1.2933   2.6051   3.1242   30.204   2.1409   17.310   6.5602 12.89412 6.900732 
1 1 1   -1   44   14 o   11.597   3.5051   0.3148   0.7806  -0.0983   1.0844   1.3763   2.7863   8.2478   3.5708   14.947   6.0326 -6.698885 7.010246 
1 1 1   -1   44   15 o   15.229   4.0576   1.7367   0.9634   0.8602   1.3486   3.9291   3.3731   11.019   4.2748   19.439   6.8980 -8.419847 8.115162 
1 1 1   -1   44   16 o   13.945   4.0567   1.1164   1.0463   0.7496   1.4838   1.9937   3.5482   11.105   4.4349   16.785   6.7940 -5.680202 8.113412 
1 1 1   -1   44   17 o   14.414   3.9812   1.5299   0.9368   1.7234   1.2472   0.9462   3.7632   12.943   4.2103   15.886   6.7582 -2.942892 7.962403 
1 1 1   -1   44   18 o   29.620   4.0351   10.629   1.0098   11.385   1.3117   8.1009   4.3868   33.544   1.9552   25.696   7.8297 7.848331 8.070147 
1 1 1   -1   44   19 o   11.119   3.4289  -0.2822   0.8888   0.9124   1.1766  -3.9721   3.6342   10.639   4.0277   11.598   5.5503 -0.9590502 6.857742 
1 1 1   -1   44   20 o   10.907   3.7394  -0.6276   0.7820  -0.5437   0.9492  -1.0199   4.4390   6.8707   3.1281   14.944   6.7933 -8.073384 7.478897 
1 1 1   -1   44   21 o   22.780   4.1595   5.2823   0.9838   4.4882   1.2810   7.9104   4.2394   20.788   3.0812   24.773   7.7273 -3.985224 8.318989 
1 1 1   -1   44   22 o   11.892   3.9172  -0.5421   1.1318  -0.5130   1.5360  -0.6236   4.3008   9.0400   4.0633   14.745   6.6984 -5.704597 7.834417 
1 1 1   -1   44   23 o   18.750   4.5868   3.8317   1.2950   4.0581   1.7265   3.1519   5.1825   18.857   4.6101   18.643   7.9311 0.2137775 9.173586 
1 1 1   -1   44   24 o   22.031   4.1398   6.0655   1.2956   7.4312   1.7633   2.2825   4.8845   26.534   3.3228   17.529   7.5835 9.004929 8.279509 
1 1 1   -1   44   25 o   18.654   4.5839   3.6268   1.0769   2.4330   1.4100   7.4865   4.5588   14.610   4.4365   22.699   8.0229 -8.088861 9.167834 
1 1 1   -1   44   26 o   16.968   4.5047   3.0912   1.3439   3.5205   1.8155   1.8678   5.1732   17.163   4.9913   16.774   7.5003 0.3889008 9.009314 
1 1 1   -1   44   27 o   16.358   4.4140   2.9385   1.1320   2.6266   1.4930   3.9168   4.6817   14.927   4.5716   17.789   7.5520 -2.861803 8.827947 
1 1 1   -1   44   28 o   14.429   3.5703   0.6426   1.2504   3.9076   1.6927  -8.5893   4.7862   18.019   4.6625   10.840   5.4083 7.178782 7.140589 
1 1 1   -1   44   29 o   14.525   4.6098   1.6024   1.4068   1.0906   1.8463   3.2410   5.9105   11.817   4.8595   17.232   7.8349 -5.415636 9.219557 
1 1 1   -1   44   30 o   11.013   3.9180  -1.7445   1.2514  -2.4023   1.6189   0.4946   5.5112   7.1438   3.4835   14.883   7.0190 -7.739237 7.835924 
1 1 1   -1   45    1 o   51.975   1.2353   27.074   1.2841   27.074   1.2841  ?   ?    51.975   1.2353  ?   ?       ?      ? 
1 1 1   -1   45    2 o   29.889   1.5366   8.9641   0.9185   8.9641   0.9185  ?   ?    29.889   1.5366  ?   ?       ?      ? 
1 1 1   -1   45    3 o   17.128   2.6813   2.9645   0.9185   2.9645   0.9185  ?   ?    17.128   2.6813  ?   ?       ?      ? 
1 1 1   -1   45    4 o   10.555   3.3990   1.1059   0.8141   1.1059   0.8141  ?   ?    10.555   3.3990  ?   ?       ?      ? 
1 1 1   -1   45    5 o   31.060   1.4984   9.6799   0.9308   9.6799   0.9308  ?   ?    31.060   1.4984  ?   ?       ?      ? 
1 1 1   -1   45    6 o   38.649   1.3353   14.979   1.0322   14.979   1.0322  ?   ?    38.649   1.3353  ?   ?       ?      ? 
1 1 1   -1   45    7 o   8.5697   2.7195  -0.7709   0.6946   0.0461   1.1397  -2.0459   1.7787   8.7615   3.7230   8.3778   3.9649 0.3837042 5.438910 
1 1 1   -1   45    8 o   18.927   2.9446   4.2977   0.7014   5.5757   1.0353   1.6128   2.1750   23.513   2.2015   14.341   5.4623 9.171855 5.889239 
1 1 1   -1   45    9 o   9.6328   3.1389  -1.6132   0.5459  -2.5375   0.6881   1.9354   2.6419   3.6170   1.8384   15.649   6.0027 -12.03150 6.277874 
1 1 1   -1   45   10 o   11.849   3.2479   0.7149   0.7661   1.5360   1.0998  -1.1704   2.5252   12.316   3.9491   11.381   5.1575 0.9346733 6.495752 
1 1 1   -1   45   11 o   23.276   3.4573   5.8668   0.8464   6.0088   1.1704   5.4958   3.0566   24.366   2.4018   22.186   6.4842 2.179966 6.914694 
1 1 1   -1   45   12 o   21.824   3.3585   5.0817   0.8631   5.0934   1.2626   5.0565   2.7279   22.367   2.8225   21.282   6.0953 1.084791 6.717056 
1 1 1   -1   45   13 o   19.137   3.6869   3.9459   0.9249   4.5035   1.2810   2.4975   3.3270   20.988   3.0518   17.287   6.7126 3.701590 7.373803 
1 1 1   -1   45   14 o   11.111   3.4905   0.0479   0.7955   0.3256   1.0537  -0.8079   3.2471   8.9659   3.6764   13.257   5.9346 -4.291158 6.981098 
1 1 1   -1   45   15 o   17.490   3.7927   3.1720   0.9524   3.7816   1.3087   1.5421   3.4990   18.821   3.6051   16.159   6.6739 2.662920 7.585407 
1 1 1   -1   45   16 o   13.990   3.5903   1.6690   0.8830   2.2118   1.2933   0.5007   2.7832   14.350   4.2254   13.631   5.8058 0.7193165 7.180634 
1 1 1   -1   45   17 o   40.001   2.3275   15.118   1.0545   12.853   1.4746   20.804   3.7018   35.608   2.0705   44.394   4.1692 -8.785675 4.655056 
1 1 1   -1   45   18 f   10.622   3.4195  -0.4952   0.8985   0.1720   1.2288  -2.3101   3.3423   9.1929   3.8841   12.051   5.6291 -2.857890 6.839087 
1 1 1   -1   45   19 o   15.833   3.9665   2.3334   1.0519   2.9921   1.4623   0.6451   3.7478   16.425   4.3727   15.242   6.6191 1.182906 7.933015 
1 1 1   -1   45   20 f   15.173   4.4364   1.0877   1.0783  -0.3410   1.4162   5.6463   4.5189   8.9144   3.9578   21.431   7.9412 -12.51664 8.872821 
1 1 1   -1   45   21 o   13.261   3.8731   0.7441   1.1338   1.8033   1.6036  -1.8125   3.8707   13.351   4.7543   13.171   6.1156 0.1802845 7.746232 
1 1 1   -1   45   22 o   11.030   3.2575  -0.4234   0.8219   1.3363   1.0230  -7.6155   4.1810   11.380   3.8131   10.679   5.2826 0.7012606 6.515007 
1 1 1   -1   45   23 o   20.344   3.9309   4.9275   1.1208   6.4512   1.4008  -1.1704   5.6064   24.902   2.8127   15.785   7.3413 9.116284 7.861700 
1 1 1   -1   45   24 o   11.713   3.9025  -0.3684   1.0609  -0.0338   1.3578  -1.5636   4.8507   9.0736   3.9623   14.352   6.7244 -5.277899 7.804978 
1 1 1   -1   45   25 o   16.721   5.0189   2.5788   1.3150   1.6128   1.6527   6.3406   6.4358   12.741   4.7863   20.701   8.8232 -7.959382 10.03782 
1 1 1   -1   45   26 o   12.423   4.4639  -1.3461   0.9245  -2.5805   1.0844   5.7907   6.2699   5.2464   2.6115   19.600   8.5372 -14.35372 8.927726 
1 1 1   -1   45   27 o   16.757   4.6408   3.2641   1.3558   2.8969   1.8647   4.2424   4.9674   15.471   5.1481   18.043   7.7230 -2.572104 9.281567 
1 1 1   -1   45   28 o   23.726   4.8990   7.3490   1.3447   6.3805   1.7203   10.816   6.1594   24.065   3.5743   23.388   9.1228 0.6772232 9.798071 
1 1 1   -1   45   29 o   10.997   3.6541  -1.6968   1.3401   0.4393   1.7940  -8.0026   5.2961   10.598   4.5906   11.397   5.6865 -0.7992420 7.308209 
1 1 1   -1   46    1 o   30.757   1.5631   9.4986   0.9615   9.4986   0.9615  ?   ?    30.757   1.5631  ?   ?       ?      ? 
1 1 1   -1   46    2 o   22.479   1.9953   5.0872   0.8970   5.0872   0.8970  ?   ?    22.479   1.9953  ?   ?       ?      ? 
1 1 1   -1   46    3 o   13.971   3.4558   2.0705   0.9615   2.0705   0.9615  ?   ?    13.971   3.4558  ?   ?       ?      ? 
1 1 1   -1   46    4 o   37.005   1.4403   13.744   1.0660   13.744   1.0660  ?   ?    37.005   1.4403  ?   ?       ?      ? 
1 1 1   -1   46    5 o   13.187   3.5453   1.8401   0.9554   1.8401   0.9554  ?   ?    13.187   3.5453  ?   ?       ?      ? 
1 1 1   -1   46    6 o   25.159   1.8620   6.3713   0.9370   6.3713   0.9370  ?   ?    25.159   1.8620  ?   ?       ?      ? 
1 1 1   -1   46    7 o   22.458   3.0340   5.0734   0.7913   4.5926   1.1551   6.1194   2.5129   21.278   2.7142   23.637   5.4271 -2.358728 6.068011 
1 1 1   -1   46    8 o   21.522   3.1197   5.3334   0.7891   6.2392   1.1889   3.5451   2.3470   24.832   2.3938   18.212   5.7619 6.620079 6.239353 
1 1 1   -1   46    9 o   30.044   2.4420   8.9784   0.8386   8.4971   1.2073   10.073   2.7464   29.012   2.0807   31.077   4.4187 -2.064806 4.884079 
1 1 1   -1   46   10 o   19.134   3.7369   3.8542   0.9437   4.1318   1.3394   3.1918   3.1949   20.070   3.3367   18.197   6.6875 1.873600 7.473763 
1 1 1   -1   46   11 o   16.352   3.8997   2.1687   0.8541   0.9923   1.1674   5.3760   3.1826   10.894   4.0363   21.810   6.6737 -10.91612 7.799357 
1 1 1   -1   46   12 o   26.136   3.3295   6.9676   0.9035   6.4358   1.2472   8.3650   3.2778   25.163   2.4783   27.109   6.1806 -1.946665 6.659015 
1 1 1   -1   46   13 o   12.169   3.5691   0.6770   0.8001   0.2212   1.1274   1.7910   2.7556   8.9907   3.7554   15.347   6.0705 -6.356730 7.138230 
1 1 1   -1   46   14 o   13.644   3.7576   1.4036   0.9192   1.0476   1.3763   2.1197   2.7679   11.458   4.3507   15.831   6.1278 -4.372527 7.515162 
1 1 1   -1   46   15 o   11.249   3.5177  -0.0098   0.9066   0.1720   1.2933  -0.4362   3.0321   9.4257   3.9837   13.071   5.7989 -3.645781 7.035398 
1 1 1   -1   46   16 o   19.792   3.9075   4.0258   0.8438   3.9045   1.0844   4.4513   3.8031   19.511   2.7790   20.073   7.3043 -0.5616264 7.815045 
1 1 1   -1   46   17 o   10.707   3.5086  -0.7855   0.7876  -1.4930   1.0414   1.4100   3.2317   6.0632   2.9182   15.351   6.3817 -9.288082 7.017236 
1 1 1   -1   46   18 o   16.063   3.6932   2.6001   0.8213   2.8754   1.0875   1.7510   3.3546   16.302   3.4422   15.825   6.5354 0.4769382 7.386495 
1 1 1   -1   46   19 o   23.524   4.1574   6.1352   1.0315   5.8583   1.3578   7.0103   4.2916   23.794   2.8533   23.254   7.8100 0.5394878 8.314893 
1 1 1   -1   46   20 f   15.695   4.3194   2.0722   1.0034   1.1950   1.3332   4.7401   4.0550   11.526   4.3049   19.865   7.4898 -8.338777 8.638865 
1 1 1   -1   46   21 o   20.162   4.4501   4.6247   1.1960   4.6541   1.5974   4.5373   4.7585   20.506   4.0388   19.818   7.9311 0.6889095 8.900283 
1 1 1   -1   46   22 o   16.010   4.7051   1.1106   1.1482  -0.8663   1.4684   8.1992   5.2654   8.3206   3.8256   23.699   8.5974 -15.37832 9.410131 
1 1 1   -1   46   23 o   14.115   4.5275   0.9008   1.1982   0.3686   1.5237   2.8600   5.6095   10.191   4.3164   18.040   7.9599 -7.849689 9.054910 
1 1 1   -1   46   24 o   28.820   4.4164   11.098   1.2693   11.769   1.6927   9.0870   5.0749   33.636   2.5162   24.005   8.4668 9.630505 8.832806 
1 1 1   -1   46   25 o   10.006   3.6210  -3.0994   1.2029  -2.2026   1.5114  -6.5956   5.8921   7.0502   3.4196   12.962   6.3838 -5.911618 7.242040 
1 1 1   -1   46   26 o   20.839   4.7269   5.6033   1.3248   5.2070   1.7357   6.8813   5.5972   21.199   4.2436   20.478   8.4479 0.7211933 9.453821 
1 1 1   -1   46   27 o   15.459   4.3779   2.3968   1.3549   2.9983   1.8217   0.6513   5.2869   15.602   5.0884   15.316   7.1255 0.2857523 8.755791 
1 1 1   -1   46   28 o   12.291   4.1854  -0.2536   1.3441  -0.7526   1.7725   1.3117   5.5603   9.0782   4.1857   15.504   7.2492 -6.425486 8.370815 
1 1 1   -1   47    1 o   11.984   3.4035   1.5084   0.8540   1.5084   0.8540  ?   ?    11.984   3.4035  ?   ?       ?      ? 
1 1 1   -1   47    2 o   16.776   2.4263   2.8477   0.8141   2.8477   0.8141  ?   ?    16.776   2.4263  ?   ?       ?      ? 
1 1 1   -1   47    3 o   31.593   1.6822   10.039   1.0629   10.039   1.0629  ?   ?    31.593   1.6822  ?   ?       ?      ? 
1 1 1   -1   47    4 o   24.379   1.9406   5.9904   0.9462   5.9904   0.9462  ?   ?    24.379   1.9406  ?   ?       ?      ? 
1 1 1   -1   47    5 o   34.262   1.6543   11.809   1.1336   11.809   1.1336  ?   ?    34.262   1.6543  ?   ?       ?      ? 
1 1 1   -1   47    6 o   10.578   3.5645   1.0844   0.8940   1.0844   0.8940  ?   ?    10.578   3.5645  ?   ?       ?      ? 
1 1 1   -1   47    7 f   18.321   2.6157   3.4099   0.9585   3.4099   0.9585  ?   ?    18.321   2.6157  ?   ?       ?      ? 
1 1 1   -1   47    8 o   25.267   3.3031   6.4404   0.9012   5.8399   1.2626   7.9380   3.1488   23.967   2.6340   26.567   6.0583 -2.600315 6.606134 
1 1 1   -1   47    9 o   9.0792   2.9770  -1.3109   0.8088  -0.0399   1.1244  -4.5681   2.8815   8.4883   3.6549   9.6700   4.7002 -1.181609 5.953981 
1 1 1   -1   47   10 o   21.993   3.4717   4.8228   0.9143   3.6895   1.3302   7.3144   2.9245   18.560   3.7147   25.426   5.8663 -6.866465 6.943489 
1 1 1   -1   47   11 o   12.088   3.2894   0.9983   0.7522   1.4838   1.1028  -0.0430   2.3654   12.088   3.9591   12.088   5.2541 0.8392334E-04 6.578741 
1 1 1   -1   47   12 o   21.556   3.6364   5.6085   0.9731   6.8506   1.3578   2.4668   3.4345   25.918   2.6195   17.194   6.7847 8.723583 7.272828 
1 1 1   -1   47   13 o   17.518   3.6453   3.1751   0.8784   3.8123   1.1674   1.2380   3.5482   19.254   3.0315   15.781   6.6306 3.473199 7.290698 
1 1 1   -1   47   14 o   17.415   3.7291   3.2234   0.9318   3.8062   1.2902   1.7080   3.3546   18.848   3.5529   15.981   6.5575 2.866313 7.458177 
1 1 1   -1   47   15 o   16.088   4.2814   2.1622   1.0540   1.2042   1.4623   4.6356   3.7755   11.925   4.4972   20.251   7.2866 -8.325782 8.562714 
1 1 1   -1   47   16 o   12.610   3.7765   0.5224   0.9340  -0.2826   1.3302   2.4207   3.1365   8.7474   3.8657   16.472   6.4888 -7.724652 7.553033 
1 1 1   -1   47   17 o   29.463   4.1905   10.695   1.1592   11.416   1.5514   8.5647   4.5865   33.419   2.3210   25.506   8.0532 7.913177 8.380967 
1 1 1   -1   47   18 o   21.972   4.0453   5.8831   1.1277   6.8229   1.5114   3.1212   4.4421   25.637   2.9477   18.306   7.5345 7.331049 8.090612 
1 1 1   -1   47   19 o   21.162   3.9359   5.4876   1.1220   6.5864   1.5176   2.3716   4.3039   25.120   3.0207   17.204   7.2691 7.915651 7.871705 
1 1 1   -1   47   20 o   15.123   4.3568   1.8215   1.1622   1.2319   1.6128   3.3423   4.1595   12.105   4.6792   18.141   7.3506 -6.036590 8.713583 
1 1 1   -1   47   21 o   15.913   4.0340   2.4578   1.1595   3.3946   1.6128   0.0614   4.1257   17.147   4.6046   14.678   6.6249 2.469054 8.067987 
1 1 1   -1   47   22 o   17.656   3.5915   3.1018   1.1075   5.1364   1.4070  -4.4237   5.2040   22.003   3.1973   13.309   6.4322 8.693968 7.183040 
1 1 1   -1   47   23 o   19.398   4.9180   3.8284   1.2524   1.5944   1.6497   10.872   5.2009   12.676   4.7778   26.120   8.5977 -13.44366 9.836040 
1 1 1   -1   47   24 o   12.422   4.1574  -0.2136   1.1919  -0.9523   1.5698   2.1166   4.9521   8.4199   3.9038   16.425   7.3414 -8.005039 8.314793 
1 1 1   -1   47   25 o   13.418   4.5010   0.5994   1.1554   0.2335   1.4008   2.3224   6.5956   9.5104   4.0870   17.325   8.0208 -7.814488 9.002023 
1 1 1   -1   47   26 o   15.969   4.1036   2.5502   1.2717   3.8308   1.6712  -1.5268   5.3207   17.773   4.6486   14.165   6.7637 3.607637 8.207133 
1 1 1   -1   47   27 o   13.935   3.9042   1.1153   1.3367   3.2133   1.8924  -3.9322   4.5527   15.902   5.1861   11.969   5.8373 3.932656 7.808360 
1 1 1   -1   48    1 o   16.835   2.5729   2.8785   0.8663   2.8785   0.8663  ?   ?    16.835   2.5729  ?   ?       ?      ? 
1 1 1   -1   48    2 o   8.2245   3.3385   0.3011   0.8602   0.3011   0.8602  ?   ?    8.2245   3.3385  ?   ?       ?      ? 
1 1 1   -1   48    3 o   7.5820   3.1428   0.1690   0.7803   0.1690   0.7803  ?   ?    7.5820   3.1428  ?   ?       ?      ? 
1 1 1   -1   48    4 o   10.240   3.5027   1.0015   0.8632   1.0015   0.8632  ?   ?    10.240   3.5027  ?   ?       ?      ? 
1 1 1   -1   48    5 o   12.073   3.6137   1.5268   0.9400   1.5268   0.9400  ?   ?    12.073   3.6137  ?   ?       ?      ? 
1 1 1   -1   48    6 o   27.197   1.9767   7.4742   1.0752   7.4742   1.0752  ?   ?    27.197   1.9767  ?   ?       ?      ? 
1 1 1   -1   48    7 o   7.9049   3.3853   0.0000   0.9554   0.0000   0.9554  ?   ?    7.9049   3.3853  ?   ?       ?      ? 
1 1 1   -1   48    8 o   13.762   3.6776   1.4705   0.7501   1.0322   1.0168   2.7034   2.8600   10.631   3.7858   16.894   6.3061 -6.263121 7.355236 
1 1 1   -1   48    9 f   12.776   3.7425   0.8786   0.8713   0.8325   1.1981   1.0015   3.1949   10.536   4.0421   15.016   6.2997 -4.479817 7.485013 
1 1 1   -1   48   10 o   15.953   3.8891   2.4517   0.9080   2.1780   1.2933   3.0966   3.0474   14.251   4.2332   17.655   6.5254 -3.403937 7.778260 
1 1 1   -1   48   11 o   19.299   3.5423   4.0391   0.8009   4.2271   1.0844   3.5082   3.0628   20.335   2.6664   18.263   6.5638 2.071819 7.084690 
1 1 1   -1   48   12 f   12.850   3.6129   1.0817   0.8632   0.5100   1.2964   2.2211   2.5835   10.066   4.0944   15.635   5.9538 -5.569010 7.225767 
1 1 1   -1   48   13 o   14.689   4.0528   1.6924   0.9685   1.1612   1.3455   3.0566   3.4560   11.596   4.3260   17.782   6.8547 -6.186501 8.105588 
1 1 1   -1   48   14 o   14.850   4.0058   1.7417   0.8489   1.0598   1.1244   3.8431   3.4652   10.869   3.9699   18.831   6.9587 -7.961880 8.011513 
1 1 1   -1   48   15 o   15.969   3.9498   2.3743   0.9639   1.2349   1.4193   4.7862   3.0044   11.850   4.4386   20.088   6.5346 -8.238070 7.899517 
1 1 1   -1   48   16 o   16.692   4.3913   2.7027   1.1605   2.6665   1.5852   2.8017   4.3315   15.462   4.7057   17.923   7.4155 -2.461507 8.782578 
1 1 1   -1   48   17 o   21.196   3.8020   5.4626   1.0183   6.3191   1.3978   3.1642   3.7509   24.688   2.8309   17.704   7.0573 6.983360 7.603911 
1 1 1   -1   48   18 f   27.605   3.6597   8.7908   1.0738   8.9518   1.5329   8.4142   3.5850   29.445   2.6030   25.765   6.8409 3.680096 7.319397 
1 1 1   -1   48   19 o   16.693   4.2536   2.9222   1.1428   2.9430   1.6189   2.8723   3.8861   16.070   4.7261   17.316   7.0736 -1.246552 8.507211 
1 1 1   -1   48   20 o   16.998   4.0989   3.0643   1.0951   3.6649   1.4408   1.1612   4.5650   18.002   4.0931   15.994   7.1027 2.008412 8.197728 
1 1 1   -1   48   21 o   12.025   3.7884  -0.1933   1.1664   1.0199   1.5913  -3.5236   4.3684   11.494   4.5920   12.556   6.0268 -1.061606 7.576879 
1 1 1   -1   48   22 f   11.046   3.8448  -2.0696   1.2417  -2.8692   1.6927   0.1321   4.6602   7.1655   3.5083   14.926   6.8426 -7.760088 7.689607 
1 1 1   -1   48   23 o   15.447   4.6018   2.2367   1.3221   1.7510   1.7756   3.6526   5.1763   13.067   4.9476   17.826   7.7607 -4.758973 9.203662 
1 1 1   -1   48   24 o   9.0529   3.6611   0.5315   1.0291   0.5315   1.0291  ?   ?    9.0529   3.6611  ?   ?       ?      ? 
1 1 1   -1   48   25 o   10.538   4.5373   0.4116   1.7326   0.4116   1.7326  ?   ?    10.538   4.5373  ?   ?       ?      ? 
1 1 1   -1   48   26 o   14.243   4.2747   1.8840   1.2008   1.8708   1.5759   1.9261   5.0442   12.874   4.7002   15.612   7.1413 -2.738373 8.549301 
1 1 1   -1   49    1 o   10.973   3.6192   1.2042   0.9216   1.2042   0.9216  ?   ?    10.973   3.6192  ?   ?       ?      ? 
1 1 1   -1   49    2 o   13.123   3.5613   1.8432   0.9585   1.8432   0.9585  ?   ?    13.123   3.5613  ?   ?       ?      ? 
1 1 1   -1   49    3 o   10.368   3.6560   0.9953   0.9462   0.9953   0.9462  ?   ?    10.368   3.6560  ?   ?       ?      ? 
1 1 1   -1   49    4 o   9.8721   3.6007   0.8417   0.9247   0.8417   0.9247  ?   ?    9.8721   3.6007  ?   ?       ?      ? 
1 1 1   -1   49    5 o   11.685   3.5439   1.4285   0.9001   1.4285   0.9001  ?   ?    11.685   3.5439  ?   ?       ?      ? 
1 1 1   -1   49    6 o   13.953   3.5993   2.0951   1.0107   2.0951   1.0107  ?   ?    13.953   3.5993  ?   ?       ?      ? 
1 1 1   -1   49    7 o   7.1823   3.1421  -0.1505   0.8571  -0.1505   0.8571  ?   ?    7.1823   3.1421  ?   ?       ?      ? 
1 1 1   -1   49    8 o   20.138   2.4560   4.1318   0.9892   4.1318   0.9892  ?   ?    20.138   2.4560  ?   ?       ?      ? 
1 1 1   -1   49    9 o   21.747   3.5689   5.5229   0.9440   6.2730   1.3640   3.8369   3.0659   24.743   2.7563   18.751   6.5841 5.992027 7.137766 
1 1 1   -1   49   10 o   12.847   3.5113   1.2884   0.7569   1.1520   1.0721   1.6159   2.5743   11.034   3.8916   14.660   5.8457 -3.626130 7.022587 
1 1 1   -1   49   11 o   16.833   3.8239   2.9124   0.9046   3.1457   1.2349   2.2733   3.3823   17.019   3.7301   16.647   6.6765 0.3721581 7.647786 
1 1 1   -1   49   12 o   13.635   3.8295   1.2854   0.8177   0.6820   1.0998   3.0351   3.1887   9.8534   3.8526   17.416   6.6196 -7.562752 7.659094 
1 1 1   -1   49   13 o   14.867   3.8818   1.9971   1.0012   2.4146   1.4316   1.0260   3.3300   14.819   4.4642   14.915   6.3517 -0.9564018E-01 7.763583 
1 1 1   -1   49   14 o   11.072   3.5449  -0.2001   0.9183  -0.3748   1.2964   0.2243   3.1488   8.4530   3.7678   13.691   6.0058 -5.237733 7.089849 
1 1 1   -1   49   15 o   13.582   3.9197   1.2872   0.7761   0.9431   0.9830   2.5774   3.6864   10.191   3.7130   16.973   6.9042 -6.782688 7.839304 
1 1 1   -1   49   16 o   14.476   4.1592   1.5889   0.9482   1.6251   1.2012   1.4531   4.5035   12.412   4.1318   16.540   7.2196 -4.127717 8.318308 
1 1 1   -1   49   17 o   18.313   4.0895   3.6412   0.9905   3.9045   1.2810   2.7433   4.3684   18.957   3.5107   17.670   7.3871 1.287262 8.178907 
1 1 1   -1   49   18 o   14.338   4.2327   1.4594   1.0383   1.5575   1.3240   1.1028   4.8107   12.317   4.3267   16.360   7.2762 -4.043133 8.465370 
1 1 1   -1   49   19 o   18.591   4.7507   3.6431   1.1642   2.4299   1.5268   7.5387   4.9029   14.606   4.6499   22.576   8.2857 -7.969834 9.501327 
1 1 1   -1   49   20 o   18.201   4.6251   3.7669   1.2329   3.4161   1.6343   4.8445   5.0196   17.062   4.6593   19.339   7.9910 -2.276495 9.250137 
1 1 1   -1   49   21 o   10.723   3.6243  -0.7365   1.0078  -0.7311   1.3425  -0.7526   4.0427   7.9600   3.6590   13.486   6.2573 -5.525989 7.248617 
1 1 1   -1   49   22 o   14.180   3.6079   1.4432   1.0473   3.0751   1.4008  -3.3915   4.1503   16.256   4.2580   12.104   5.8256 4.151858 7.215870 
1 1 1   -1   49   23 o   11.152   3.7203  -0.7795   1.1683   0.0553   1.5544  -3.3055   4.7032   9.6178   4.2194   12.686   6.1285 -3.068417 7.440518 
1 1 1   -1   49   24 o   12.338   3.9216   0.4092   1.2630   0.5837   1.8647   0.0430   3.9137   11.061   4.7330   13.616   6.2540 -2.554420 7.843113 
1 1 1   -1   49   25 o   15.727   4.7440   3.0689   1.6159   3.0689   1.6159  ?   ?    15.727   4.7440  ?   ?       ?      ? 
1 1 1   -1   50    1 o   20.192   2.3581   4.1472   0.9523   4.1472   0.9523  ?   ?    20.192   2.3581  ?   ?       ?      ? 
1 1 1   -1   50    2 o   8.2806   3.4483   0.1997   0.9462   0.1997   0.9462  ?   ?    8.2806   3.4483  ?   ?       ?      ? 
1 1 1   -1   50    3 o   18.063   2.6190   3.3331   0.9462   3.3331   0.9462  ?   ?    18.063   2.6190  ?   ?       ?      ? 
1 1 1   -1   50    4 o   21.155   2.1855   4.5435   0.9247   4.5435   0.9247  ?   ?    21.155   2.1855  ?   ?       ?      ? 
1 1 1   -1   50    5 o   17.704   2.8370   3.2164   1.0045   3.2164   1.0045  ?   ?    17.704   2.8370  ?   ?       ?      ? 
1 1 1   -1   50    6 o   30.482   1.7133   9.3819   1.0445   9.3819   1.0445  ?   ?    30.482   1.7133  ?   ?       ?      ? 
1 1 1   -1   50    7 o   10.557   3.6300   1.0813   0.9277   1.0813   0.9277  ?   ?    10.557   3.6300  ?   ?       ?      ? 
1 1 1   -1   50    8 o   22.231   2.3906   5.0411   1.0629   5.0411   1.0629  ?   ?    22.231   2.3906  ?   ?       ?      ? 
1 1 1   -1   50    9 o   11.812   3.6102   0.1495   0.7701  -0.6328   1.0260   2.5037   3.0874   7.0650   3.2271   16.560   6.4590 -9.494968 7.220338 
1 1 1   -1   50   10 o   33.579   2.7680   12.290   0.9971   12.872   1.4377   10.973   3.2532   35.600   2.0192   31.557   5.1545 4.042620 5.535910 
1 1 1   -1   50   11 o   10.352   3.4540  -0.8607   0.8907  -0.9923   1.2134  -0.4977   3.3485   7.3164   3.4076   13.388   6.0091 -6.071956 6.908045 
1 1 1   -1   50   12 o   17.330   4.0472   3.0962   0.9339   2.8477   1.2564   3.8154   3.6372   16.046   3.9389   18.614   7.0714 -2.568100 8.094406 
1 1 1   -1   50   13 o   10.139   3.4207  -1.4784   1.0215  -0.5714   1.3885  -4.0028   3.8646   8.4755   3.8334   11.803   5.6664 -3.327887 6.841307 
1 1 1   -1   50   14 o   9.4284   3.3651  -2.7747   0.9857  -3.0351   1.3210  -2.0091   3.8830   5.8852   2.9229   12.972   6.0624 -7.086412 6.730217 
1 1 1   -1   50   15 o   17.641   4.2905   3.3034   1.0763   2.9368   1.4807   4.2793   3.9414   16.120   4.4496   19.163   7.3373 -3.043186 8.581075 
1 1 1   -1   50   16 o   14.742   4.3420   0.6872   1.0720  -1.0813   1.4162   6.1962   4.4114   7.9030   3.6809   21.581   7.8654 -13.67758 8.684083 
1 1 1   -1   50   17 o   11.442   3.7786  -0.6214   1.0849   0.2181   1.4070  -3.4499   4.7401   9.6452   4.1187   13.239   6.3363 -3.593893 7.557235 
1 1 1   -1   50   18 o   18.780   4.5820   3.9242   1.1399   3.1027   1.5145   6.4235   4.6080   16.356   4.4936   21.203   7.9866 -4.846537 9.163980 
1 1 1   -1   50   19 o   17.869   4.9533   3.3953   1.5631   1.2595   2.2886   7.9964   4.9306   13.030   5.3906   22.707   8.3115 -9.677355 9.906528 
1 1 1   -1   50   20 o   27.591   3.1175   8.1469   1.7203   8.1469   1.7203  ?   ?    27.591   3.1175  ?   ?       ?      ? 
1 1 1   -1   50   21 o   6.1547   2.9772  -1.6435   1.1244  -1.6435   1.1244  ?   ?    6.1547   2.9772  ?   ?       ?      ? 
1 1 1   -1   50   22 o   12.789   4.7250   1.7664   1.5974   1.7664   1.5974  ?   ?    12.789   4.7250  ?   ?       ?      ? 
1 1 1   -1   50   23 o   11.453   4.5625   1.1489   1.5667   1.1489   1.5667  ?   ?    11.453   4.5625  ?   ?       ?      ? 
1 1 1   -1   50   24 o   14.210   4.7096   2.4637   1.5606   2.4637   1.5606  ?   ?    14.210   4.7096  ?   ?       ?      ? 
1 1 1   -1   51    1 o   15.869   3.0128   2.6757   0.9216   2.6757   0.9216  ?   ?    15.869   3.0128  ?   ?       ?      ? 
1 1 1   -1   51    2 o   16.804   3.0861   3.0013   0.9984   3.0013   0.9984  ?   ?    16.804   3.0861  ?   ?       ?      ? 
1 1 1   -1   51    3 o   33.243   1.7004   11.164   1.1305   11.164   1.1305  ?   ?    33.243   1.7004  ?   ?       ?      ? 
1 1 1   -1   51    4 o   8.5394   3.4746   0.3441   0.9339   0.3441   0.9339  ?   ?    8.5394   3.4746  ?   ?       ?      ? 
1 1 1   -1   51    5 o   40.159   1.5490   16.269   1.2442   16.269   1.2442  ?   ?    40.159   1.5490  ?   ?       ?      ? 
1 1 1   -1   51    6 o   10.299   3.4902   1.0476   0.8571   1.0476   0.8571  ?   ?    10.299   3.4902  ?   ?       ?      ? 
1 1 1   -1   51    7 o   16.184   3.3032   2.8201   1.0322   2.8201   1.0322  ?   ?    16.184   3.3032  ?   ?       ?      ? 
1 1 1   -1   51    8 o   27.380   2.1149   7.6339   1.1581   7.6339   1.1581  ?   ?    27.380   2.1149  ?   ?       ?      ? 
1 1 1   -1   51    9 o   12.232   3.3012   1.6189   0.8264   1.6189   0.8264  ?   ?    12.232   3.3012  ?   ?       ?      ? 
1 1 1   -1   51   10 o   14.405   3.9208   1.8082   0.9282   1.6220   1.2902   2.2856   3.3085   12.549   4.2823   16.260   6.5692 -3.710699 7.841688 
1 1 1   -1   51   11 o   17.219   3.6443   3.2886   0.9220   3.9905   1.2687   1.4223   3.3731   19.213   3.4248   15.224   6.4339 3.988926 7.288687 
1 1 1   -1   51   12 o   13.853   3.2746   1.1761   0.9781   3.3454   1.4377  -3.4406   3.0597   17.250   4.2005   10.455   5.0248 6.794930 6.549256 
1 1 1   -1   51   13 o   11.747   3.5553   0.4921   0.8399  -0.0584   1.1950   1.7940   2.8262   8.5800   3.7320   14.914   6.0525 -6.334320 7.110630 
1 1 1   -1   51   14 o   13.100   3.8144   1.1511   1.0236   1.2995   1.5145   0.8417   3.1580   12.043   4.5665   14.158   6.1110 -2.114731 7.628701 
1 1 1   -1   51   15 o   13.369   3.6130   1.0746   1.0391   2.4975   1.4807  -2.2733   3.4836   14.819   4.5557   11.918   5.6089 2.901080 7.225937 
1 1 1   -1   51   16 o   13.121   4.0718   0.7765   1.1537   0.3656   1.6312   1.7695   3.9414   10.453   4.4484   15.789   6.8213 -5.335798 8.143607 
1 1 1   -1   51   17 o   14.820   4.1599   2.0187   1.0727   2.0736   1.4408   1.8586   4.1994   13.623   4.5252   16.017   6.9815 -2.393260 8.319801 
1 1 1   -1   51   18 o   16.533   3.7936   3.2383   1.0387   3.8707   1.5575   1.9722   3.1181   18.209   4.3334   14.857   6.2279 3.352009 7.587162 
1 1 1   -1   51   19 o   9.1131   3.1812  -1.7898   0.9077  -1.0045   1.1858  -4.3530   3.8707   7.0677   3.3139   11.158   5.4311 -4.090785 6.362344 
1 1 1   -1   51   20 o   7.8217   3.4222  -0.0553   1.0168  -0.0553   1.0168  ?   ?    7.8217   3.4222  ?   ?       ?      ? 
1 1 1   -1   51   21 o   22.027   4.1478   5.6248   1.7603   5.6248   1.7603  ?   ?    22.027   4.1478  ?   ?       ?      ? 
1 1 1   -1   51   22 o   9.5178   4.3031  -0.3533   1.7480  -0.3533   1.7480  ?   ?    9.5178   4.3031  ?   ?       ?      ? 
1 1 1   -1   52    1 o   7.8775   3.3506   0.0737   0.9247   0.0737   0.9247  ?   ?    7.8775   3.3506  ?   ?       ?      ? 
1 1 1   -1   52    2 o   29.186   1.8367   8.6354   1.0721   8.6354   1.0721  ?   ?    29.186   1.8367  ?   ?       ?      ? 
1 1 1   -1   52    3 o   11.235   3.6097   1.3148   0.9185   1.3148   0.9185  ?   ?    11.235   3.6097  ?   ?       ?      ? 
1 1 1   -1   52    4 o   24.740   2.1482   6.2392   1.0629   6.2392   1.0629  ?   ?    24.740   2.1482  ?   ?       ?      ? 
1 1 1   -1   52    5 o   15.357   3.2504   2.5498   0.9677   2.5498   0.9677  ?   ?    15.357   3.2504  ?   ?       ?      ? 
1 1 1   -1   52    6 o   23.584   2.2404   5.6832   1.0568   5.6832   1.0568  ?   ?    23.584   2.2404  ?   ?       ?      ? 
1 1 1   -1   52    7 o   17.068   3.2399   3.1365   1.0660   3.1365   1.0660  ?   ?    17.068   3.2399  ?   ?       ?      ? 
1 1 1   -1   52    8 o   16.064   3.5468   2.8262   1.1090   2.8262   1.1090  ?   ?    16.064   3.5468  ?   ?       ?      ? 
1 1 1   -1   52    9 o   28.751   1.9500   8.4173   1.1213   8.4173   1.1213  ?   ?    28.751   1.9500  ?   ?       ?      ? 
1 1 1   -1   52   10 o   10.261   3.7922   0.9400   1.0291   0.9400   1.0291  ?   ?    10.261   3.7922  ?   ?       ?      ? 
1 1 1   -1   52   11 o   11.326   3.3500  -0.1920   0.9448   1.4285   1.3087  -4.3991   3.3976   12.035   4.2940   10.618   5.1432 1.416154 6.700046 
1 1 1   -1   52   12 o   20.995   3.7215   5.5161   1.0623   6.7768   1.4899   2.3839   3.7018   25.479   2.9238   16.511   6.8447 8.968451 7.443037 
1 1 1   -1   52   13 o   22.954   4.1567   5.6247   1.1174   3.9045   1.5606   9.9625   3.9352   18.507   4.2954   27.402   7.1178 -8.895756 8.313445 
1 1 1   -1   52   14 o   12.869   4.0278   0.3367   1.0016  -0.7803   1.3425   3.6188   3.9444   7.9601   3.6591   17.778   7.1767 -9.817389 8.055643 
1 1 1   -1   52   15 o   19.794   3.5862   4.9081   1.0411   6.2116   1.5053   1.9845   3.3761   24.216   3.1081   15.373   6.4639 8.842621 7.172322 
1 1 1   -1   52   16 o   7.3748   3.5055  -1.4561   1.4039  -1.4561   1.4039  ?   ?    7.3748   3.5055  ?   ?       ?      ? 
1 1 1   -1   52   17 o   6.1496   3.0606  -3.4191   1.4868  -3.4191   1.4868  ?   ?    6.1496   3.0606  ?   ?       ?      ? 
1 1 1   -1   52   18 o   17.539   3.9515   3.5972   1.0387   4.1411   1.3701   1.8924   4.2947   19.218   3.6965   15.860   6.9852 3.358585 7.903002 
1 1 1   -1   52   19 o   8.1562   3.7747  -0.8448   1.4592  -0.8448   1.4592  ?   ?    8.1562   3.7747  ?   ?       ?      ? 
1 1 1   -1   52   20 o   20.536   4.7187   5.1057   1.8985   5.1057   1.8985  ?   ?    20.536   4.7187  ?   ?       ?      ? 
1 1 1   -1   52   21 o   13.279   4.3980   2.0675   1.3609   2.0675   1.3609  ?   ?    13.279   4.3980  ?   ?       ?      ? 
1 1 1   -1   53    1 o   7.2031   3.2244  -0.3410   0.9585  -0.3410   0.9585  ?   ?    7.2031   3.2244  ?   ?       ?      ? 
1 1 1   -1   53    2 o   14.259   3.6134   2.2364   1.0322   2.2364   1.0322  ?   ?    14.259   3.6134  ?   ?       ?      ? 
1 1 1   -1   53    3 o   31.352   1.8274   9.9840   1.1459   9.9840   1.1459  ?   ?    31.352   1.8274  ?   ?       ?      ? 
1 1 1   -1   53    4 o   10.564   3.6132   1.1182   0.9185   1.1182   0.9185  ?   ?    10.564   3.6132  ?   ?       ?      ? 
1 1 1   -1   53    5 f   9.0186   3.5445   0.5652   0.9339   0.5652   0.9339  ?   ?    9.0186   3.5445  ?   ?       ?      ? 
1 1 1   -1   53    6 o   16.236   3.2461   2.8539   1.0168   2.8539   1.0168  ?   ?    16.236   3.2461  ?   ?       ?      ? 
1 1 1   -1   53    7 o   22.505   2.4092   5.2040   1.0844   5.2040   1.0844  ?   ?    22.505   2.4092  ?   ?       ?      ? 
1 1 1   -1   53    8 o   30.919   2.0219   9.7474   1.2503   9.7474   1.2503  ?   ?    30.919   2.0219  ?   ?       ?      ? 
1 1 1   -1   53    9 o   23.322   2.3446   5.5910   1.0936   5.5910   1.0936  ?   ?    23.322   2.3446  ?   ?       ?      ? 
1 1 1   -1   53   10 o   13.445   3.9891   2.0091   1.1489   2.0091   1.1489  ?   ?    13.445   3.9891  ?   ?       ?      ? 
1 1 1   -1   53   11 o   11.473   4.0353   1.3394   1.1520   1.3394   1.1520  ?   ?    11.473   4.0353  ?   ?       ?      ? 
1 1 1   -1   53   12 o   23.368   3.1353   5.7815   1.4653   5.7815   1.4653  ?   ?    23.368   3.1353  ?   ?       ?      ? 
1 1 1   -1   53   13 o   15.494   3.9257   2.4356   1.0673   3.1212   1.4746   0.6390   3.8646   16.410   4.4012   14.579   6.5018 1.830146 7.851348 
1 1 1   -1   53   14 o   20.689   3.7343   5.5793   1.0380   6.7092   1.3947   2.2917   4.0581   25.268   2.7598   16.109   6.9401 9.158731 7.468698 
1 1 1   -1   53   15 o   20.808   3.9303   4.9213   1.5759   4.9213   1.5759  ?   ?    20.808   3.9303  ?   ?       ?      ? 
1 1 1   -1   53   16 o   11.979   3.6345   0.7587   0.9776   0.7434   1.4623   0.7895   2.9491   10.618   4.3385   13.339   5.8322 -2.721572 7.268920 
1 1 1   -1   53   17 o   11.804   4.2493   1.4653   1.2841   1.4653   1.2841  ?   ?    11.804   4.2493  ?   ?       ?      ? 
1 1 1   -1   53   18 o   7.4589   3.5727  -1.6927   1.5145  -1.6927   1.5145  ?   ?    7.4589   3.5727  ?   ?       ?      ? 
1 1 1   -1   53   19 o   9.2265   4.2319  -0.6973   1.7848  -0.6973   1.7848  ?   ?    9.2265   4.2319  ?   ?       ?      ? 
1 1 1   -1   53   20 o   8.6943   3.9992  -0.6789   1.6067  -0.6789   1.6067  ?   ?    8.6943   3.9992  ?   ?       ?      ? 
1 1 1   -1   54    1 o   15.344   3.7094   2.6020   1.1274   2.6020   1.1274  ?   ?    15.344   3.7094  ?   ?       ?      ? 
1 1 1   -1   54    2 o   25.109   2.2206   6.4543   1.1151   6.4543   1.1151  ?   ?    25.109   2.2206  ?   ?       ?      ? 
1 1 1   -1   54    3 o   8.5270   3.5430   0.2734   0.9953   0.2734   0.9953  ?   ?    8.5270   3.5430  ?   ?       ?      ? 
1 1 1   -1   54    4 o   13.189   3.7624   1.9169   1.0414   1.9169   1.0414  ?   ?    13.189   3.7624  ?   ?       ?      ? 
1 1 1   -1   54    5 o   21.832   2.5047   4.9213   1.0936   4.9213   1.0936  ?   ?    21.832   2.5047  ?   ?       ?      ? 
1 1 1   -1   54    6 o   21.783   2.8206   4.9490   1.2288   4.9490   1.2288  ?   ?    21.783   2.8206  ?   ?       ?      ? 
1 1 1   -1   54    7 o   15.652   3.3196   2.6880   1.0076   2.6880   1.0076  ?   ?    15.652   3.3196  ?   ?       ?      ? 
1 1 1   -1   54    8 o   14.091   3.6216   2.2149   1.0260   2.2149   1.0260  ?   ?    14.091   3.6216  ?   ?       ?      ? 
1 1 1   -1   54    9 o   14.816   3.4685   2.4361   1.0107   2.4361   1.0107  ?   ?    14.816   3.4685  ?   ?       ?      ? 
1 1 1   -1   54   10 o   6.5577   3.1300  -1.3210   1.1366  -1.3210   1.1366  ?   ?    6.5577   3.1300  ?   ?       ?      ? 
1 1 1   -1   54   11 o   9.1496   3.6964   0.5192   1.0476   0.5192   1.0476  ?   ?    9.1496   3.6964  ?   ?       ?      ? 
1 1 1   -1   54   12 o   10.224   4.2691   0.5407   1.4561   0.5407   1.4561  ?   ?    10.224   4.2691  ?   ?       ?      ? 
1 1 1   -1   54   13 o   15.437   4.8106   2.8477   1.6435   2.8477   1.6435  ?   ?    15.437   4.8106  ?   ?       ?      ? 
1 1 1   -1   54   14 o   19.939   4.1576   4.5650   1.6036   4.5650   1.6036  ?   ?    19.939   4.1576  ?   ?       ?      ? 
1 1 1   -1   54   15 o   13.743   4.9252   2.1350   1.7234   2.1350   1.7234  ?   ?    13.743   4.9252  ?   ?       ?      ? 
1 1 1   -1   54   16 f   10.521   4.3344   0.7373   1.4715   0.7373   1.4715  ?   ?    10.521   4.3344  ?   ?       ?      ? 
1 1 1   -1   54   17 o   12.785   3.1253   1.8201   0.6878   2.0275   1.1643   1.5206   1.6804   13.233   4.0340   12.337   4.7747 0.8957939 6.250690 
1 1 1   -1   54   18 o   6.6033   3.1703  -1.4623   1.2104  -1.4623   1.2104  ?   ?    6.6033   3.1703  ?   ?       ?      ? 
1 1 1   -1   55    1 o   13.840   3.4757   2.1258   0.9615   2.1258   0.9615  ?   ?    13.840   3.4757  ?   ?       ?      ? 
1 1 1   -1   55    2 o   12.821   4.0404   1.8155   1.1551   1.8155   1.1551  ?   ?    12.821   4.0404  ?   ?       ?      ? 
1 1 1   -1   55    3 o   8.1197   3.5828  -0.1720   1.1366  -0.1720   1.1366  ?   ?    8.1197   3.5828  ?   ?       ?      ? 
1 1 1   -1   55    4 o   19.503   3.0794   4.0182   1.2012   4.0182   1.2012  ?   ?    19.503   3.0794  ?   ?       ?      ? 
1 1 1   -1   55    5 o   10.839   3.8545   1.1674   1.0537   1.1674   1.0537  ?   ?    10.839   3.8545  ?   ?       ?      ? 
1 1 1   -1   55    6 o   8.9027   3.7278   0.3011   1.1151   0.3011   1.1151  ?   ?    8.9027   3.7278  ?   ?       ?      ? 
1 1 1   -1   55    7 o   5.5235   2.6805  -1.4838   0.9308  -1.4838   0.9308  ?   ?    5.5235   2.6805  ?   ?       ?      ? 
1 1 1   -1   55    8 o   5.2203   2.5878  -2.2518   1.0168  -2.2518   1.0168  ?   ?    5.2203   2.5878  ?   ?       ?      ? 
1 1 1   -1   55    9 o   8.0312   3.4832   0.0123   1.0353   0.0123   1.0353  ?   ?    8.0312   3.4832  ?   ?       ?      ? 
1 1 1   -1   55   10 o   14.682   3.8911   2.4760   1.1612   2.4760   1.1612  ?   ?    14.682   3.8911  ?   ?       ?      ? 
1 1 1   -1   55   11 o   6.4932   3.1234  -1.5544   1.1889  -1.5544   1.1889  ?   ?    6.4932   3.1234  ?   ?       ?      ? 
1 1 1   -1   55   12 o   9.3998   3.9658   0.3410   1.2780   0.3410   1.2780  ?   ?    9.3998   3.9658  ?   ?       ?      ? 
1 1 1   -1   55   13 o   11.977   4.6048   1.3947   1.5575   1.3947   1.5575  ?   ?    11.977   4.6048  ?   ?       ?      ? 
1 1 1   -1   55   14 o   25.846   2.6922   7.0625   1.3916   7.0625   1.3916  ?   ?    25.846   2.6922  ?   ?       ?      ? 
1 1 1   -1   55   15 o   22.101   3.2386   5.2961   1.4316   5.2961   1.4316  ?   ?    22.101   3.2386  ?   ?       ?      ? 
1 1 1   -1   55   16 o   7.6728   3.3830  -0.0952   1.0107  -0.0952   1.0107  ?   ?    7.6728   3.3830  ?   ?       ?      ? 
1 1 1   -1   56    1 o   12.276   3.7961   1.6712   1.0260   1.6712   1.0260  ?   ?    12.276   3.7961  ?   ?       ?      ? 
1 1 1   -1   56    2 o   10.445   3.9422   0.9861   1.1244   0.9861   1.1244  ?   ?    10.445   3.9422  ?   ?       ?      ? 
1 1 1   -1   56    3 o   9.8529   3.8802   0.7496   1.1213   0.7496   1.1213  ?   ?    9.8529   3.8802  ?   ?       ?      ? 
1 1 1   -1   56    4 f   16.090   3.4964   2.8969   1.0936   2.8969   1.0936  ?   ?    16.090   3.4964  ?   ?       ?      ? 
1 1 1   -1   56    5 o   11.718   3.8812   1.4991   1.0598   1.4991   1.0598  ?   ?    11.718   3.8812  ?   ?       ?      ? 
1 1 1   -1   56    6 o   9.3340   3.6257   0.7035   0.9708   0.7035   0.9708  ?   ?    9.3340   3.6257  ?   ?       ?      ? 
1 1 1   -1   56    7 o   9.8680   3.8193   0.8141   1.0752   0.8141   1.0752  ?   ?    9.8680   3.8193  ?   ?       ?      ? 
1 1 1   -1   56    8 o   8.8631   3.6445   0.4147   1.0383   0.4147   1.0383  ?   ?    8.8631   3.6445  ?   ?       ?      ? 
1 1 1   -1   56    9 o   13.969   3.9205   2.2303   1.1397   2.2303   1.1397  ?   ?    13.969   3.9205  ?   ?       ?      ? 
1 1 1   -1   56   10 o   14.056   3.6347   2.2487   1.0291   2.2487   1.0291  ?   ?    14.056   3.6347  ?   ?       ?      ? 
1 1 1   -1   56   11 o   11.450   4.0489   1.3947   1.1612   1.3947   1.1612  ?   ?    11.450   4.0489  ?   ?       ?      ? 
1 1 1   -1   56   12 o   11.297   3.8955   1.3763   1.0691   1.3763   1.0691  ?   ?    11.297   3.8955  ?   ?       ?      ? 
1 1 1   -1   56   13 o   8.9619   4.0545  -0.3963   1.5544  -0.3963   1.5544  ?   ?    8.9619   4.0545  ?   ?       ?      ? 
1 1 1   -1   56   14 o   12.701   4.6106   1.8033   1.5145   1.8033   1.5145  ?   ?    12.701   4.6106  ?   ?       ?      ? 
1 1 1   -1   57    1 o   17.141   3.1463   3.2164   1.0383   3.2164   1.0383  ?   ?    17.141   3.1463  ?   ?       ?      ? 
1 1 1   -1   57    2 o   17.579   3.2935   3.4038   1.1151   3.4038   1.1151  ?   ?    17.579   3.2935  ?   ?       ?      ? 
1 1 1   -1   57    3 o   8.5251   3.5177   0.3564   0.9708   0.3564   0.9708  ?   ?    8.5251   3.5177  ?   ?       ?      ? 
1 1 1   -1   57    4 o   24.121   2.5281   6.0764   1.2196   6.0764   1.2196  ?   ?    24.121   2.5281  ?   ?       ?      ? 
1 1 1   -1   57    5 o   14.885   3.7377   2.5252   1.1121   2.5252   1.1121  ?   ?    14.885   3.7377  ?   ?       ?      ? 
1 1 1   -1   57    6 o   13.018   3.7414   1.9292   1.0260   1.9292   1.0260  ?   ?    13.018   3.7414  ?   ?       ?      ? 
1 1 1   -1   57    7 o   15.438   3.8173   2.7464   1.1735   2.7464   1.1735  ?   ?    15.438   3.8173  ?   ?       ?      ? 
1 1 1   -1   57    8 o   15.853   3.4856   2.8416   1.0752   2.8416   1.0752  ?   ?    15.853   3.4856  ?   ?       ?      ? 
1 1 1   -1   57    9 o   8.6148   3.6937   0.1720   1.1397   0.1720   1.1397  ?   ?    8.6148   3.6937  ?   ?       ?      ? 
1 1 1   -1   57   10 o   21.206   2.7959   4.7800   1.1858   4.7800   1.1858  ?   ?    21.206   2.7959  ?   ?       ?      ? 
1 1 1   -1   57   11 o   8.6191   3.7427   0.0891   1.1981   0.0891   1.1981  ?   ?    8.6191   3.7427  ?   ?       ?      ? 
1 1 1   -1   57   12 o   11.389   3.9686   1.4254   1.1121   1.4254   1.1121  ?   ?    11.389   3.9686  ?   ?       ?      ? 
1 1 1   -1   58    1 o   9.5462   4.0530   0.3594   1.3486   0.3594   1.3486  ?   ?    9.5462   4.0530  ?   ?       ?      ? 
1 1 1   -1   58    2 o   17.520   3.1479   3.3884   1.0629   3.3884   1.0629  ?   ?    17.520   3.1479  ?   ?       ?      ? 
1 1 1   -1   58    3 o   12.016   3.9092   1.6189   1.0752   1.6189   1.0752  ?   ?    12.016   3.9092  ?   ?       ?      ? 
1 1 1   -1   58    4 o   9.8831   3.7274   0.9001   1.0045   0.9001   1.0045  ?   ?    9.8831   3.7274  ?   ?       ?      ? 
1 1 1   -1   58    5 o   14.311   3.8834   2.3747   1.1397   2.3747   1.1397  ?   ?    14.311   3.8834  ?   ?       ?      ? 
1 1 1   -1   58    6 o   9.1622   3.7352   0.5315   1.0813   0.5315   1.0813  ?   ?    9.1622   3.7352  ?   ?       ?      ? 
1 1 1   -1   58    7 o   17.687   3.2098   3.4744   1.0936   3.4744   1.0936  ?   ?    17.687   3.2098  ?   ?       ?      ? 
1 1 1   -1   58    8 o   10.068   3.8154   0.9492   1.0568   0.9492   1.0568  ?   ?    10.068   3.8154  ?   ?       ?      ? 
1 1 1   -1   58    9 o   24.496   3.5177   6.6693   1.7234   6.6693   1.7234  ?   ?    24.496   3.5177  ?   ?       ?      ? 
1 1 1   -1   59    1 o   16.912   3.5056   3.2532   1.1459   3.2532   1.1459  ?   ?    16.912   3.5056  ?   ?       ?      ? 
1 1 1   -1   59    2 o   10.190   4.0881   0.8264   1.2687   0.8264   1.2687  ?   ?    10.190   4.0881  ?   ?       ?      ? 
1 1 1   -1   59    3 o   16.196   3.9782   3.0935   1.2810   3.0935   1.2810  ?   ?    16.196   3.9782  ?   ?       ?      ? 
1 1 1   -1   59    4 o   12.029   4.8491   1.3486   1.7971   1.3486   1.7971  ?   ?    12.029   4.8491  ?   ?       ?      ? 
1 1 1    0    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    7 o  287.728   3.7281  828.641   21.446  828.641   21.446  828.641   21.446  287.728   3.7281  287.728   3.7281 0.000000 0.000000 
1 1 1    0    0    8 o  168.151   2.3806  282.962   8.0026  282.962   8.0026  282.962   8.0026  168.151   2.3806  168.151   2.3806 0.000000 0.000000 
1 1 1    0    0    9 o  316.056   3.9311  999.732   24.840  999.732   24.840  999.732   24.840  316.056   3.9311  316.056   3.9311 0.000000 0.000000 
1 1 1    0    0   10 o  327.124   4.1260  1070.95   26.984  1070.95   26.984  1070.95   26.984  327.124   4.1260  327.124   4.1260 0.000000 0.000000 
1 1 1    0    0   11 o  164.389   2.3435  270.425   7.7015  270.425   7.7015  270.425   7.7015  164.389   2.3435  164.389   2.3435 0.000000 0.000000 
1 1 1    0    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   16 o  153.414   2.4754  235.567   7.5909  235.567   7.5909  235.567   7.5909  153.414   2.4754  153.414   2.4754 0.000000 0.000000 
1 1 1    0    0   17 f  450.846   5.6097  2035.16   50.565  2035.16   50.565  2035.16   50.565  450.846   5.6097  450.846   5.6097 0.000000 0.000000 
1 1 1    0    0   18 o  239.733   3.1093  575.179   14.902  575.179   14.902  575.179   14.902  239.733   3.1093  239.733   3.1093 0.000000 0.000000 
1 1 1    0    0   19 o   14.587   4.0807   2.5713   1.0291   2.5713   1.0291   2.5713   1.0291   14.587   4.0807   14.587   4.0807 0.000000 0.000000 
1 1 1    0    0   20 o  444.084   5.8449  1976.79   51.892  1976.79   51.892  1976.79   51.892  444.084   5.8449  444.084   5.8449 0.000000 0.000000 
1 1 1    0    0   21 f  152.797   2.2307  233.690   6.8137  233.690   6.8137  233.690   6.8137  152.797   2.2307  152.797   2.2307 0.000000 0.000000 
1 1 1    0    0   22 o   28.253   2.0999   8.1162   1.1735   8.1162   1.1735   8.1162   1.1735   28.253   2.0999   28.253   2.0999 0.000000 0.000000 
1 1 1    0    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   24 o  124.278   1.9378  154.607   4.8138  154.607   4.8138  154.607   4.8138  124.278   1.9378  124.278   1.9378 0.000000 0.000000 
1 1 1    0    0   25 o  102.889   1.8570  105.999   3.8185  105.999   3.8185  105.999   3.8185  102.889   1.8570  102.889   1.8570 0.000000 0.000000 
1 1 1    0    0   26 f  451.865   5.5923  2049.84   50.522  2049.84   50.522  2049.84   50.522  451.865   5.5923  451.865   5.5923 0.000000 0.000000 
1 1 1    0    0   27 o   76.940   1.8109   59.323   2.7832   59.323   2.7832   59.323   2.7832   76.940   1.8109   76.940   1.8109 0.000000 0.000000 
1 1 1    0    0   28 o   37.853   1.9547   14.454   1.4715   14.454   1.4715   14.454   1.4715   37.853   1.9547   37.853   1.9547 0.000000 0.000000 
1 1 1    0    0   29 o   26.718   2.2737   7.3021   1.1981   7.3021   1.1981   7.3021   1.1981   26.718   2.2737   26.718   2.2737 0.000000 0.000000 
1 1 1    0    0   30 o   19.055   3.1978   3.8922   1.1274   3.8922   1.1274   3.8922   1.1274   19.055   3.1978   19.055   3.1978 0.000000 0.000000 
1 1 1    0    0   31 o   58.460   1.7613   34.314   2.0552   34.314   2.0552   34.314   2.0552   58.460   1.7613   58.460   1.7613 0.000000 0.000000 
1 1 1    0    0   32 o   6.0160   4.1153  -0.7496   1.4807  -0.7496   1.4807  -0.7496   1.4807   6.0160   4.1153   6.0160   4.1153 0.000000 0.000000 
1 1 1    0    0   33 o  156.314   2.4589  245.391   7.6831  245.391   7.6831  245.391   7.6831  156.314   2.4589  156.314   2.4589 0.000000 0.000000 
1 1 1    0    0   34 o   76.580   1.7450   58.866   2.6696   58.866   2.6696   58.866   2.6696   76.580   1.7450   76.580   1.7450 0.000000 0.000000 
1 1 1    0    0   35 o   27.738   2.7400   7.9688   1.4930   7.9688   1.4930   7.9688   1.4930   27.738   2.7400   27.738   2.7400 0.000000 0.000000 
1 1 1    0    0   36 o   27.420   3.0454   7.8705   1.6343   7.8705   1.6343   7.8705   1.6343   27.420   3.0454   27.420   3.0454 0.000000 0.000000 
1 1 1    0    0   37 o   67.227   1.7413   45.478   2.3378   45.478   2.3378   45.478   2.3378   67.227   1.7413   67.227   1.7413 0.000000 0.000000 
1 1 1    0    0   38 o   8.0027   4.9948   0.5530   1.5852   0.5530   1.5852   0.5530   1.5852   8.0027   4.9948   8.0027   4.9948 0.000000 0.000000 
1 1 1    0    0   39 o   18.671   4.6242   4.1748   1.4930   4.1748   1.4930   4.1748   1.4930   18.671   4.6242   18.671   4.6242 0.000000 0.000000 
1 1 1    0    0   40 o   6.8792   4.6108  -0.3533   1.7111  -0.3533   1.7111  -0.3533   1.7111   6.8792   4.6108   6.8792   4.6108 0.000000 0.000000 
1 1 1    0    0   41 o   31.412   3.1272   10.405   1.9292   10.405   1.9292   10.405   1.9292   31.412   3.1272   31.412   3.1272 0.000000 0.000000 
1 1 1    0    0   42 o   10.001   5.7409   1.5483   1.7971   1.5483   1.7971   1.5483   1.7971   10.001   5.7409   10.001   5.7409 0.000000 0.000000 
1 1 1    0    0   43 o   10.757   5.5967   1.9016   1.5483   1.9016   1.5483   1.9016   1.5483   10.757   5.5967   10.757   5.5967 0.000000 0.000000 
1 1 1    0    0   44 o   10.030   5.4081   1.6650   1.4868   1.6650   1.4868   1.6650   1.4868   10.030   5.4081   10.030   5.4081 0.000000 0.000000 
1 1 1    0    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    6 o  372.625   6.4692  1391.94   48.212  1391.94   48.212  ?   ?   372.625   6.4692  ?   ?       ?      ? 
1 1 1    0    1    7 o  238.648   2.2544  569.853   7.6061  592.668   15.381  547.534   15.047  243.374   3.1600  233.921   3.2162 9.452927 4.508848 
1 1 1    0    1    8 o  196.642   1.9287  387.226   5.3531  399.200   10.460  374.676   10.964  199.762   2.6182  193.522   2.8327 6.239441 3.857347 
1 1 1    0    1    9 o  398.710   4.2791  1605.70   23.332  1687.16   41.352  1500.23   53.542  410.513   5.0366  386.906   6.9192 23.60715 8.558242 
1 1 1    0    1   10 f  390.486   4.2132  1521.54   22.311  1558.06   53.960  1495.80   38.041  394.387   6.8410  386.585   4.9201 7.801575 8.426489 
1 1 1    0    1   11 o  211.740   2.1133  442.455   6.2449  381.898   11.099  520.360   14.279  195.399   2.8401  228.080   3.1302 -32.68182 4.226620 
1 1 1    0    1   12 o  397.461   3.5293  1577.48   19.791  1496.00   37.617  1667.95   41.764  386.660   4.8643  408.263   5.1148 -21.60291 7.058529 
1 1 1    0    1   13 f  107.090   1.2733  113.949   1.9162  102.503   3.5267  127.568   4.1963  101.240   1.7417  112.941   1.8578 -11.70087 2.546552 
1 1 1    0    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   16 o  243.638   2.2719  590.561   7.7881  658.670   16.896  532.322   14.448  256.596   3.2923  230.680   3.1315 25.91531 4.543777 
1 1 1    0    1   17 o  219.312   2.1502  479.189   6.6287  513.205   14.414  450.226   12.273  226.483   3.1821  212.141   2.8926 14.34204 4.300310 
1 1 1    0    1   18 o  472.483   4.0143  2228.76   26.715  2400.66   57.351  2078.87   50.009  489.445   5.8588  455.521   5.4892 33.92410 8.028503 
1 1 1    0    1   19 o  169.796   1.8442  286.317   4.3985  246.780   8.0916  333.404   9.6369  157.050   2.5761  182.542   2.6396 -25.49190 3.688381 
1 1 1    0    1   20 o  473.834   4.1710  2253.84   27.944  2266.00   55.342  2241.43   56.445  475.148   5.8237  472.520   5.9728 2.628754 8.341990 
1 1 1    0    1   21 o  275.202   2.5852  758.582   10.061  764.433   20.287  752.827   19.959  276.252   3.6719  274.151   3.6401 2.101166 5.170423 
1 1 1    0    1   22 o  191.823   1.8936  367.661   5.1207  382.992   10.856  353.974   9.6922  195.594   2.7752  188.053   2.5770 7.541443 3.787191 
1 1 1    0    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   24 o  101.728   1.4058  103.427   2.0197  111.550   4.1841   95.846   3.9045  105.585   1.9814   97.870   1.9947 7.714294 2.811548 
1 1 1    0    1   25 o   94.802   1.3045   89.468   1.7404   78.185   3.2471  102.500   3.7509   88.394   1.8367  101.210   1.8530 -12.81524 2.609077 
1 1 1    0    1   26 o   97.589   1.3645   94.201   1.8634   78.917   3.3577  113.261   4.1871   88.800   1.8906  106.379   1.9680 -17.57885 2.729018 
1 1 1    0    1   27 o  113.596   1.4575  128.873   2.3342  122.081   4.4083  136.516   4.9613  110.427   1.9960  116.765   2.1245 -6.337418 2.915055 
1 1 1    0    1   28 o  153.833   1.6576  235.879   3.5743  254.380   7.9042  220.606   6.5249  159.288   2.4811  148.378   2.1987 10.90976 3.315176 
1 1 1    0    1   29 o   80.902   1.2023   65.323   1.3665   68.979   2.9737   62.214   2.5283   82.982   1.7918   78.822   1.6038 4.160408 2.404696 
1 1 1    0    1   30 o   76.241   1.2307   58.191   1.3202   57.216   2.4822   59.299   2.8201   75.569   1.6423   76.914   1.8333 -1.345009 2.461338 
1 1 1    0    1   31 o   47.238   1.2825   22.524   0.8486   24.948   1.6466   19.946   1.7510   49.889   1.6503   44.587   1.9636 5.301800 2.564991 
1 1 1    0    1   32 o   67.402   1.2311   45.491   1.1696   43.828   2.2118   47.358   2.4822   66.105   1.6730   68.699   1.8066 -2.593552 2.462215 
1 1 1    0    1   33 o   19.857   2.9519   4.1520   0.8154   4.9244   1.5759   3.3239   1.6896   22.025   3.5775   17.688   4.6964 4.337629 5.903787 
1 1 1    0    1   34 o   35.425   1.6824   12.656   0.8421   12.770   1.6497   12.537   1.7203   35.596   2.3172   35.255   2.4399 0.3417931 3.364852 
1 1 1    0    1   35 o   90.513   1.4198   82.752   1.8106   89.195   3.5727   76.130   3.6710   94.130   1.8978   86.895   2.1123 7.235535 2.839629 
1 1 1    0    1   36 o   17.959   2.9418   3.4578   0.7933   5.2777   1.5852   1.6343   1.5882   22.655   3.4985   13.263   4.7306 9.391848 5.883699 
1 1 1    0    1   37 o   16.991   3.2489   3.1543   0.8084   3.8154   1.6497   2.5190   1.5852   18.662   4.4717   15.320   4.7144 3.341121 6.497830 
1 1 1    0    1   38 o   16.277   3.3368   2.9175   0.8130   3.0351   1.5974   2.7955   1.6558   16.580   4.6376   15.974   4.7990 0.6061621 6.673692 
1 1 1    0    1   39 o   8.5430   2.7603  -0.8886   0.7430  -0.3318   1.6189  -1.3609   1.3732   9.5875   4.2473   7.4986   3.5268 2.088966 5.520687 
1 1 1    0    1   40 o   58.457   1.4693   34.823   1.2116   38.793   2.5221   31.153   2.3316   61.678   2.0446   55.237   2.1106 6.441322 2.938518 
1 1 1    0    1   41 o   17.620   2.9721   3.6091   0.8061   1.5084   1.8401   5.2470   1.4346   12.938   4.9988   22.301   3.2165 -9.363001 5.944196 
1 1 1    0    1   42 o   37.366   1.9490   14.641   1.0283   13.821   2.0644   15.455   2.0490   36.266   2.8462   38.466   2.6634 -2.200134 3.897987 
1 1 1    0    1   43 o   65.782   1.6373   44.935   1.5174   46.642   2.9368   43.109   3.1396   67.204   2.1850   64.359   2.4391 2.845695 3.274682 
1 1 1    0    1   44 o   28.278   2.6167   8.9568   0.9891   6.2269   1.8616   12.051   2.1105   23.156   4.1721   33.400   3.1594 -10.24403 5.233332 
1 1 1    0    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    2 o  150.339   1.3426  225.699   2.8501  238.375   5.9566  214.069   5.4651  154.379   1.9292  146.298   1.8678 8.081268 2.685236 
1 1 1    0    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    4 o  218.452   1.9978  472.544   6.1070  417.942   10.989  540.853   13.747  204.397   2.6880  232.508   2.9563 -28.11118 3.995645 
1 1 1    0    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    6 o  293.978   2.5876  854.366   10.624  992.750   24.180  745.906   18.951  314.941   3.8388  273.015   3.4707 41.92621 5.175138 
1 1 1    0    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    8 o  446.414   7.6127   0.0000   0.0000  ?   ?   1999.16   67.968  ?   ?   446.414   7.6127      ?      ? 
1 1 1    0    2    9 o  216.972   2.1020  467.512   6.3838  513.365   14.266  430.378   11.554  226.525   3.1490  207.419   2.7851 19.10580 4.203907 
1 1 1    0    2   10 o  390.135   3.5080  1512.75   19.227  1349.92   35.316  1707.36   42.206  367.261   4.8080  413.010   5.1096 -45.74890 7.016023 
1 1 1    0    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   12 o  254.906   3.5419   0.0000   0.0000  ?   ?   649.989   18.057  ?   ?   254.906   3.5419      ?      ? 
1 1 1    0    2   13 o  516.135   8.7880   0.0000   0.0000  ?   ?   2669.49   90.716  ?   ?   516.135   8.7880      ?      ? 
1 1 1    0    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   15 o  430.059   3.7935  1847.93   23.032  1751.80   44.083  1953.10   48.233  418.374   5.2684  441.745   5.4594 -23.37076 7.586917 
1 1 1    0    2   16 o  346.677   3.1110  1202.86   15.234  1208.31   29.666  1197.11   31.313  347.492   4.2686  345.863   4.5268 1.628662 6.221971 
1 1 1    0    2   17 o  305.598   2.7923  933.736   12.056  895.272   23.335  974.852   24.945  299.096   3.9009  312.100   3.9963 -13.00430 5.584541 
1 1 1    0    2   18 f  379.730   3.3720  1443.89   18.104  1434.94   35.690  1453.09   36.741  378.543   4.7142  380.917   4.8227 -2.374115 6.744041 
1 1 1    0    2   19 o  134.254   1.6052  180.596   3.0393  172.695   6.2362  188.108   5.9290  131.383   2.3733  137.126   2.1619 -5.742798 3.210312 
1 1 1    0    2   20 o  232.978   2.5184  543.424   8.2956  560.981   16.841  526.381   16.349  236.686   3.5576  229.270   3.5655 7.415970 5.036783 
1 1 1    0    2   21 o  319.153   2.9406  1016.93   13.227  1120.61   28.250  925.633   24.874  334.382   4.2242  303.924   4.0921 30.45853 5.881293 
1 1 1    0    2   22 o   59.958   1.1931   35.485   0.9996   29.559   1.7879   42.999   2.2671   54.357   1.6446   65.559   1.7291 -11.20193 2.386280 
1 1 1    0    2   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   24 o   91.779   1.2377   83.937   1.6007   93.355   3.4222   75.660   3.0075   96.596   1.7714   86.962   1.7292 9.634041 2.475469 
1 1 1    0    2   25 o   53.816   1.1910   29.017   0.9028   25.448   1.7695   32.735   1.8432   50.432   1.7543   57.201   1.6112 -6.768887 2.381916 
1 1 1    0    2   26 o  610.961   5.0959  3776.33   44.027  3775.95   87.460  3776.71   88.658  610.979   7.1574  610.944   7.2558 0.3424072E-01 10.19188 
1 1 1    0    2   27 o   63.960   1.3588   39.813   1.1497   35.764   1.8463   46.495   3.0474   59.783   1.5442   68.138   2.2362 -8.355164 2.717556 
1 1 1    0    2   28 o   58.725   1.2519   34.525   1.0333   40.550   2.1596   28.997   1.9814   63.640   1.6967   53.810   1.8411 9.830521 2.503740 
1 1 1    0    2   29 o   41.077   1.3454   16.887   0.7800   18.595   1.6189   15.299   1.5053   43.081   1.8790   39.074   1.9262 4.006409 2.690851 
1 1 1    0    2   30 o   66.248   1.1104   43.711   1.0348   49.023   2.2487   39.183   1.9169   69.952   1.6073   62.544   1.5325 7.407715 2.220791 
1 1 1    0    2   31 o   39.774   1.3037   15.874   0.7327   15.037   1.4592   16.718   1.4715   38.718   1.8844   40.830   1.8020 -2.111427 2.607305 
1 1 1    0    2   32 o   66.394   1.2306   44.193   1.1425   54.832   2.4299   34.750   2.1565   73.943   1.6431   58.845   1.8324 15.09808 2.461219 
1 1 1    0    2   33 f  121.387   1.4948  147.947   2.5551  144.802   4.8200  151.496   5.4374  120.047   2.0075  122.727   2.2153 -2.679878 2.989575 
1 1 1    0    2   34 o   62.138   1.4186   38.702   1.2411   36.339   2.3194   41.423   2.6696   60.118   1.9290   64.157   2.0805 -4.039532 2.837160 
1 1 1    0    2   35 o   20.948   2.7656   4.5678   0.7715   4.0151   1.3332   5.3268   1.8309   19.524   3.5451   22.371   4.2458 -2.847166 5.531242 
1 1 1    0    2   36 o   36.544   1.7954   13.835   0.8863   15.461   1.5821   11.763   2.0152   39.136   2.0213   33.952   2.9678 5.184204 3.590713 
1 1 1    0    2   37 o   71.252   1.2561   51.078   1.2569   53.290   2.7310   49.192   2.3286   72.640   1.8798   69.864   1.6665 2.775185 2.512168 
1 1 1    0    2   38 o   14.379   2.9553   2.1776   0.6660   3.1887   1.3947   1.2534   1.2749   17.061   4.1265   11.697   4.2317 5.364138 5.910616 
1 1 1    0    2   39 o   21.315   2.3822   4.7498   0.7173   4.5189   1.4377   4.9797   1.4316   20.773   3.4606   21.858   3.2747 -1.085003 4.764378 
1 1 1    0    2   40 o   15.013   2.9177   2.4741   0.6912   3.7540   1.3763   1.1827   1.3885   18.437   3.8570   11.589   4.3790 6.847972 5.835391 
1 1 1    0    2   41 o   25.384   2.1177   6.8025   0.7487   5.4221   1.4807   8.2145   1.5145   22.647   3.2691   28.121   2.6928 -5.473772 4.235374 
1 1 1    0    2   42 o   18.212   3.3048   3.8546   0.8480   3.1887   1.5206   4.6940   1.9169   16.536   4.4850   19.888   4.8550 -3.351963 6.609557 
1 1 1    0    2   43 o   39.806   1.8047   16.541   1.0126   16.251   1.9261   16.862   2.1350   39.513   2.4373   40.098   2.6623 -0.5846786 3.609478 
1 1 1    0    2   44 f   20.724   3.3280   5.0740   0.9227   4.2762   1.5544   6.2392   2.2702   19.089   4.1859   22.359   5.1750 -3.270086 6.656032 
1 1 1    0    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3    5 o  281.457   2.4171  792.058   9.6136  827.243   19.821  758.919   18.669  287.520   3.4468  275.394   3.3894 12.12631 4.834116 
1 1 1    0    3    6 o  147.704   1.4277  218.222   2.9821  216.951   5.9750  219.488   5.9535  147.274   2.0285  148.133   2.0095 -0.8591003 2.855371 
1 1 1    0    3    7 o  368.811   3.7891  1372.15   19.331  1279.64   42.894  1448.04   35.190  357.335   6.0020  380.288   4.6267 -22.95303 7.578274 
1 1 1    0    3    8 o   83.377   1.1044   64.014   1.2019   45.300   1.8463   98.921   3.4437   67.302   1.3716   99.451   1.7314 -32.14966 2.208841 
1 1 1    0    3    9 o  293.384   2.6833  856.954   11.083  956.614   23.925  770.948   20.647  309.192   3.8689  277.577   3.7191 31.61514 5.366601 
1 1 1    0    3   10 o  319.150   2.8818  1017.48   12.983  970.880   24.819  1068.60   27.224  311.504   3.9837  326.796   4.1653 -15.29245 5.763628 
1 1 1    0    3   11 f  373.826   3.3495  1398.37   17.708  1397.87   35.469  1398.87   35.362  373.759   4.7449  373.894   4.7289 -0.1347046 6.698996 
1 1 1    0    3   12 o  364.571   3.2736  1328.34   16.853  1379.61   35.125  1281.04   32.397  371.321   4.7298  357.820   4.5270 13.50128 6.547115 
1 1 1    0    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   14 o  520.192   5.3605  2695.53   37.769  2798.13   91.997  2624.07   64.076  528.409   8.7051  511.974   6.2577 16.43484 10.72090 
1 1 1    0    3   15 o  502.856   4.2789  2530.07   30.414  2645.13   62.257  2420.18   59.462  514.027   6.0558  491.685   6.0467 22.34201 8.557792 
1 1 1    0    3   16 o  112.936   1.3435  127.404   2.1363  130.440   4.5496  124.717   4.0274  114.202   1.9919  111.670   1.8033 2.531944 2.686912 
1 1 1    0    3   17 o  360.289   3.1915  1299.48   16.261  1286.36   32.517  1312.59   32.526  358.469   4.5356  362.108   4.4912 -3.639893 6.382986 
1 1 1    0    3   18 o  276.405   2.4834  764.661   9.7045  759.883   19.655  769.320   19.169  275.548   3.5665  277.261   3.4569 -1.712585 4.966871 
1 1 1    0    3   19 o  140.464   1.5970  196.904   3.1653  181.417   6.0273  214.032   6.6662  134.662   2.2379  146.266   2.2788 -11.60373 3.193934 
1 1 1    0    3   20 o  510.589   4.5495  2617.96   32.839  2719.42   66.985  2520.38   64.420  520.289   6.4373  500.889   6.4306 19.39996 9.098935 
1 1 1    0    3   21 o  218.381   2.1604  477.027   6.6667  501.196   13.759  454.309   12.933  223.740   3.0749  213.021   3.0356 10.71939 4.320876 
1 1 1    0    3   22 o  262.118   2.4293  682.459   8.9252  769.004   19.882  611.960   16.196  277.051   3.5881  247.186   3.2760 29.86464 4.858692 
1 1 1    0    3   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   24 f  185.977   2.0229  345.702   5.3105  365.552   11.145  327.635   10.144  191.063   2.9166  180.892   2.8038 10.17096 4.045756 
1 1 1    0    3   25 o  231.451   2.2459  536.537   7.3026  533.901   13.673  539.560   15.673  230.870   2.9613  232.032   3.3774 -1.161957 4.491787 
1 1 1    0    3   26 o  123.813   1.5368  153.199   2.6758  157.723   5.7508  149.262   5.0043  125.512   2.2909  122.114   2.0490 3.398056 3.073560 
1 1 1    0    3   27 o  174.216   1.8441  304.096   4.5431  299.766   9.0071  308.502   9.1668  172.966   2.6037  175.467   2.6121 -2.501343 3.688169 
1 1 1    0    3   28 f  131.133   1.6471  170.896   3.0155  188.461   6.8229  156.985   5.4036  137.098   2.4883  125.168   2.1586 11.93010 3.294107 
1 1 1    0    3   29 o   75.145   1.2867   56.941   1.3549   63.793   2.6511   49.779   2.7709   79.810   1.6609   70.480   1.9658 9.330841 2.573489 
1 1 1    0    3   30 o   86.038   1.2815   73.690   1.5484   66.484   2.8385   82.339   3.4068   81.449   1.7425   90.626   1.8796 -9.176758 2.563069 
1 1 1    0    3   31 o   43.763   1.3100   18.671   0.7895   25.556   1.8985   13.769   1.3517   50.475   1.8806   37.052   1.8240 13.42245 2.619906 
1 1 1    0    3   32 o   47.749   1.1577   22.847   0.7802   25.126   1.6128   20.711   1.5114   50.056   1.6110   45.442   1.6630 4.613644 2.315365 
1 1 1    0    3   33 o   29.154   1.5834   8.6323   0.6436   7.0226   1.2933   10.227   1.2810   26.405   2.4489   31.902   2.0077 -5.496773 3.166754 
1 1 1    0    3   34 f   38.343   1.5929   14.871   0.8373   15.237   1.4776   14.392   1.9323   38.931   1.8977   37.755   2.5590 1.176159 3.185853 
1 1 1    0    3   35 f   51.376   1.5068   26.577   1.0812   26.158   1.9722   27.086   2.3931   50.967   1.9348   51.786   2.3105 -0.8192787 3.013656 
1 1 1    0    3   36 o   41.943   1.6423   18.302   0.9125   20.539   1.5852   15.268   2.1504   45.158   1.7551   38.728   2.7763 6.430904 3.284552 
1 1 1    0    3   37 o   20.869   2.4421   4.7859   0.6652   1.9446   1.2380   8.0855   1.4377   13.560   4.1650   28.178   2.5511 -14.61758 4.884226 
1 1 1    0    3   38 o   18.235   2.7389   3.5935   0.6843   3.0597   1.2933   4.1933   1.4531   16.756   3.9241   19.713   3.8219 -2.956789 5.477755 
1 1 1    0    3   39 o   18.482   2.7045   3.7213   0.6828   4.0796   1.4316   3.3946   1.3056   19.350   3.8354   17.613   3.8140 1.737505 5.408995 
1 1 1    0    3   40 o   54.385   1.3797   30.126   1.0605   30.904   2.1043   29.335   2.1381   55.114   1.9090   53.655   1.9924 1.458946 2.759403 
1 1 1    0    3   41 o   9.2418   3.0774  -1.2656   0.9023  -1.3885   1.4039  -1.0445   2.5252   7.5067   3.5409   10.977   5.0343 -3.470288 6.154883 
1 1 1    0    3   42 o   66.330   1.5247   45.165   1.4249   42.627   2.6788   48.049   3.0443   64.412   2.0794   68.248   2.2303 -3.836960 3.049336 
1 1 1    0    3   43 o   35.159   2.3842   13.343   1.1782   13.489   2.2303   13.179   2.4975   35.535   3.1381   34.783   3.5902 0.7524490 4.768324 
1 1 1    0    3   44 o   23.038   4.1387   7.1578   1.2705   7.6523   1.8371   6.0488   4.1195   26.400   3.4793   19.675   7.5106 6.724392 8.277395 
1 1 1    0    4    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4    3 o  244.718   2.1389  590.611   7.2980  698.032   16.770  507.847   12.921  264.132   3.1746  225.305   2.8674 38.82654 4.277833 
1 1 1    0    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4    6 o  161.297   1.6385  251.871   3.6274  334.421   8.9272  195.370   6.1102  182.839   2.4413  139.755   2.1860 43.08418 3.276993 
1 1 1    0    4    7 o  280.269   2.5282  781.687   9.9506  852.347   21.836  722.528   18.281  291.830   3.7412  268.708   3.4017 23.12262 5.056500 
1 1 1    0    4    8 o  311.849   2.7326  967.251   11.962  1061.47   26.333  888.824   21.919  325.668   4.0429  298.030   3.6773 27.63834 5.465140 
1 1 1    0    4    9 o  416.911   4.4926  1647.73   23.226  2073.37   70.346  1437.93   34.674  454.785   7.7340  379.038   4.5739 75.74686 8.985245 
1 1 1    0    4   10 f  304.685   2.7440  926.825   11.785  887.534   22.269  970.994   25.034  297.846   3.7383  311.524   4.0179 -13.67822 5.488076 
1 1 1    0    4   11 o  530.054   6.3274  2815.85   47.402  2811.11   92.885  2820.79   96.805  529.623   8.7690  530.486   9.1242 -0.8630981 12.65485 
1 1 1    0    4   12 f  525.481   6.2427  2742.25   45.858  3057.82  103.391  2490.72   82.409  552.339   9.3594  498.623   8.2637 53.71637 12.48546 
1 1 1    0    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   14 o  281.676   2.5082  782.156   9.7852  894.464   22.994  698.956   17.034  299.013   3.8450  264.339   3.2220 34.67447 5.016501 
1 1 1    0    4   15 o  343.996   3.0743  1176.99   14.845  1286.80   32.665  1085.52   27.212  358.606   4.5544  329.386   4.1307 29.21954 6.148564 
1 1 1    0    4   16 o  393.711   3.4911  1550.94   19.422  1526.44   37.767  1576.89   39.982  390.518   4.8355  396.904   5.0367 -6.386169 6.982194 
1 1 1    0    4   17 o  376.765   3.3478  1394.45   17.462  1663.76   41.377  1197.80   30.213  407.613   5.0755  345.917   4.3671 61.69550 6.695684 
1 1 1    0    4   18 f   36.376   1.1883   13.453   0.5599   6.5126   0.9984   22.315   1.2749   25.517   1.9564   47.236   1.3495 -21.71926 2.376650 
1 1 1    0    4   19 o  135.189   1.6457  182.788   3.1453  178.646   6.1686  187.097   6.4174  133.627   2.3081  136.750   2.3464 -3.123108 3.291359 
1 1 1    0    4   20 o   67.536   1.2297   42.367   1.0815   32.038   1.6620   61.612   3.0966   56.595   1.4683   78.476   1.9729 -21.88103 2.459335 
1 1 1    0    4   21 o  304.791   2.9277  930.887   12.616  965.452   25.565  897.211   24.908  310.380   4.1184  299.202   4.1624 11.17734 5.855441 
1 1 1    0    4   22 o   59.708   1.0494   35.632   0.8854   37.045   1.8278   34.305   1.7172   60.855   1.5018   58.561   1.4662 2.293488 2.098845 
1 1 1    0    4   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   24 o  181.488   1.7555  329.549   4.4996  324.277   8.6968  335.201   9.3235  179.990   2.4159  182.987   2.5476 -2.996689 3.510971 
1 1 1    0    4   25 o   96.936   1.2341   94.039   1.6911   98.086   3.4038   90.043   3.3608   99.010   1.7189   94.863   1.7714 4.147606 2.468285 
1 1 1    0    4   26 o  195.803   1.9619  382.557   5.3895  363.884   9.9103  404.819   11.815  190.608   2.5997  200.999   2.9390 -10.39140 3.923796 
1 1 1    0    4   27 o   70.623   1.3742   49.913   1.3719   47.862   2.6911   52.046   2.7986   69.143   1.9460   72.102   1.9407 -2.959145 2.748331 
1 1 1    0    4   28 o   74.236   1.2322   55.160   1.2916   55.886   2.6819   54.485   2.4914   74.704   1.7950   73.767   1.6887 0.9361649 2.464477 
1 1 1    0    4   29 o  102.326   1.3829  102.742   1.9616  127.276   4.6356   84.744   3.4007  112.684   2.0569   91.969   1.8488 20.71488 2.765701 
1 1 1    0    4   30 o   79.574   1.2677   63.699   1.4192   70.422   2.8170   56.872   2.8600   83.833   1.6801   75.316   1.8987 8.517212 2.535339 
1 1 1    0    4   31 o   34.361   1.4739   11.691   0.7068   10.033   1.2564   13.824   1.6159   31.620   1.9868   37.103   2.1776 -5.482817 2.947748 
1 1 1    0    4   32 o   49.217   1.2547   24.419   0.8664   26.226   1.6650   22.459   1.8063   51.137   1.6280   47.298   1.9095 3.839725 2.509329 
1 1 1    0    4   33 o   34.143   1.4385   11.814   0.6841   9.2682   1.3455   14.448   1.3916   30.353   2.2165   37.932   1.8343 -7.579271 2.877067 
1 1 1    0    4   34 o   27.864   1.7335   7.8383   0.6807   7.9442   1.3056   7.7230   1.4223   28.073   2.3254   27.654   2.5716 0.4181690 3.467082 
1 1 1    0    4   35 o   28.406   1.9339   7.7869   0.7382   6.0088   1.1889   10.700   1.9476   24.376   2.4385   32.436   3.0023 -8.059204 3.867876 
1 1 1    0    4   36 o   71.337   1.3604   51.221   1.3576   50.027   2.4852   52.657   2.9921   70.473   1.7633   72.202   2.0721 -1.728722 2.720757 
1 1 1    0    4   37 f   74.081   1.2623   55.369   1.3214   58.869   2.6880   51.984   2.5989   76.393   1.7593   71.769   1.8106 4.624077 2.524597 
1 1 1    0    4   38 f   44.809   1.4579   20.459   0.9088   19.369   1.9876   21.378   1.6742   43.635   2.2775   45.983   1.8205 -2.348537 2.915709 
1 1 1    0    4   39 o   26.427   2.1234   7.1527   0.7702   10.156   1.7541   4.8015   1.3732   31.379   2.7951   21.475   3.1972 9.903873 4.246709 
1 1 1    0    4   40 o   39.091   1.9954   16.007   1.0637   14.841   2.4392   16.908   1.8862   37.585   3.2449   40.597   2.3231 -3.011829 3.990736 
1 1 1    0    4   41 o   50.337   1.6741   26.125   1.1911   25.405   2.3962   26.837   2.3685   49.618   2.4146   51.057   2.3195 -1.439873 3.348180 
1 1 1    0    4   42 o   41.386   2.1192   18.029   1.2349   16.017   2.3071   20.346   2.6573   38.940   2.9623   43.832   3.0312 -4.892262 4.238350 
1 1 1    0    4   43 o   39.638   2.3578   16.925   1.3142   14.392   2.5252   19.673   2.7402   36.433   3.4655   42.844   3.1979 -6.410625 4.715552 
1 1 1    0    4   44 o   30.285   4.4506   12.614   1.7981   14.426   3.0996   10.110   4.2824   35.313   4.3888   25.256   7.7441 10.05664 8.901260 
1 1 1    0    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5    3 o  269.751   2.8632  724.553   10.223  746.308   26.100  710.544   16.807  273.014   4.7799  266.487   3.1534 6.527100 5.726395 
1 1 1    0    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5    5 o   94.420   1.0495   89.219   1.4001   93.819   2.8017   84.624   2.7986   96.854   1.4463   91.985   1.5212 4.868942 2.099044 
1 1 1    0    5    6 o  187.625   1.8176  350.919   4.8054  325.629   9.0194  379.757   10.285  180.418   2.4996  194.833   2.6395 -14.41481 3.635197 
1 1 1    0    5    7 o  261.298   2.3659  670.054   8.5488  576.943   14.749  798.443   20.337  240.133   3.0709  282.464   3.5999 -42.33179 4.731770 
1 1 1    0    5    8 o  550.518   9.1150   0.0000   0.0000  ?   ?   3042.70  100.359  ?   ?   550.518   9.1150      ?      ? 
1 1 1    0    5    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   10 o  247.016   2.2945  605.469   7.9531  538.469   14.506  686.785   17.606  232.013   3.1261  262.019   3.3596 -30.00554 4.589066 
1 1 1    0    5   11 o  197.069   1.9077  387.699   5.3053  409.067   11.164  368.348   10.110  202.233   2.7601  191.906   2.6341 10.32729 3.815308 
1 1 1    0    5   12 o  486.782   5.2027  2330.38   33.446  2574.72   87.607  2179.50   54.101  506.919   8.6412  466.645   5.7968 40.27417 10.40541 
1 1 1    0    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   14 o  346.533   3.0320  1196.79   14.791  1289.76   31.881  1116.32   27.593  359.032   4.4399  334.034   4.1302 24.99875 6.063934 
1 1 1    0    5   15 o  251.620   2.3022  632.667   8.1831  659.435   16.979  607.764   15.796  256.751   3.3065  246.489   3.2042 10.26161 4.604361 
1 1 1    0    5   16 o  141.780   1.4607  200.954   2.9250  197.760   5.6586  204.371   6.0549  140.615   2.0121  142.945   2.1179 -2.329727 2.921313 
1 1 1    0    5   17 o  356.104   3.1590  1269.50   15.908  1249.93   31.712  1289.20   31.921  353.348   4.4874  358.860   4.4476 -5.512085 6.318044 
1 1 1    0    5   18 o  226.297   2.1047  506.876   6.6683  592.284   14.976  438.322   12.021  243.291   3.0778  209.303   2.8716 33.98801 4.209386 
1 1 1    0    5   19 o   79.803   1.2283   60.926   1.3233   81.715   3.4406   47.932   2.1504   90.381   1.9034   69.225   1.5532 21.15578 2.456688 
1 1 1    0    5   20 o  163.313   1.8523  266.933   4.2775  268.606   8.4941  265.236   8.6170  163.830   2.5924  162.796   2.6465 1.033600 3.704659 
1 1 1    0    5   21 o  230.434   2.3064  524.617   7.3719  470.999   12.896  596.167   17.209  216.900   2.9729  243.967   3.5270 -27.06735 4.612747 
1 1 1    0    5   22 o  269.884   2.5115  728.791   9.5743  770.853   19.891  689.756   18.460  277.378   3.5856  262.391   3.5176 14.98676 5.022920 
1 1 1    0    5   23 o  299.794   3.8896  901.420   16.456  994.959   34.216  814.752   31.703  314.773   5.4350  284.816   5.5655 29.95740 7.779105 
1 1 1    0    5   24 o  172.372   1.7478  297.516   4.2554  319.279   8.6323  276.357   8.3927  178.595   2.4167  166.150   2.5256 12.44533 3.495635 
1 1 1    0    5   25 o  233.192   2.1835  538.947   7.1007  485.511   12.635  607.506   16.211  220.167   2.8694  246.218   3.2920 -26.05032 4.367023 
1 1 1    0    5   26 o   16.477   2.6397   2.8043   0.5998   2.2088   1.1028   3.5144   1.3148   14.563   3.7612   18.390   3.7048 -3.827075 5.279423 
1 1 1    0    5   27 o   60.467   1.2851   36.587   1.0985   35.798   2.1504   37.411   2.2456   59.802   1.7979   61.133   1.8367 -1.330963 2.570209 
1 1 1    0    5   28 o   65.072   1.2330   42.428   1.1282   41.976   2.3962   42.830   2.1320   64.738   1.8507   65.405   1.6298 -0.6666794 2.466014 
1 1 1    0    5   29 o   26.598   1.8211   7.1065   0.6839   6.9304   1.4008   7.2745   1.3363   26.272   2.6660   26.924   2.4817 -0.6515369 3.642273 
1 1 1    0    5   30 o   19.806   2.6762   4.2399   0.7175   2.3593   1.4776   6.0150   1.3947   15.158   4.5293   24.453   2.8518 -9.294597 5.352313 
1 1 1    0    5   31 o   29.448   1.5566   8.5986   0.6391   7.5602   1.1336   9.9410   1.4653   27.443   2.0653   31.453   2.3294 -4.009453 3.113161 
1 1 1    0    5   32 o   89.391   1.4317   80.276   1.8061   88.277   3.6987   72.640   3.5297   93.754   1.9725   85.027   2.0757 8.727249 2.863434 
1 1 1    0    5   33 f   20.872   2.3824   4.4603   0.6678   2.9276   1.2042   6.3683   1.4991   16.647   3.7126   25.097   2.9867 -8.449688 4.764860 
1 1 1    0    5   34 f   26.489   2.1283   7.6818   0.6948   11.148   1.3640   4.0827   1.4162   33.284   2.0490   19.693   3.7311 13.59060 4.256687 
1 1 1    0    5   35 o   38.048   1.5496   14.556   0.8220   14.073   1.4838   15.157   1.8432   37.373   1.9851   38.723   2.3800 -1.349957 3.099154 
1 1 1    0    5   36 o   65.278   1.4692   43.047   1.3561   44.240   2.7402   41.877   2.6849   66.176   2.0704   64.381   2.0852 1.795784 2.938466 
1 1 1    0    5   37 o   34.065   1.9095   11.973   0.9014   10.500   1.9323   13.262   1.6896   31.992   3.0200   36.137   2.3377 -4.145302 3.819057 
1 1 1    0    5   38 o   26.102   2.6098   7.3880   0.8980   5.3053   1.8432   9.3665   1.7510   22.024   4.3391   30.180   2.9010 -8.156563 5.219524 
1 1 1    0    5   39 o   14.130   3.3635   1.9962   0.8473   0.8264   2.0029   2.8539   1.4684   12.267   5.0558   15.994   4.4375 -3.727063 6.727010 
1 1 1    0    5   40 o   48.077   1.7294   23.459   1.1602   27.756   2.6542   20.122   2.0613   51.871   2.5585   44.282   2.3275 7.588726 3.458730 
1 1 1    0    5   41 f   47.393   1.8267   23.317   1.2137   22.972   2.6081   23.618   2.2702   46.931   2.7787   47.854   2.3720 -0.9226913 3.653405 
1 1 1    0    5   42 o   41.058   2.1350   17.855   1.2392   17.117   2.4361   18.619   2.5221   40.185   3.0311   41.930   3.0075 -1.744617 4.269972 
1 1 1    0    5   43 o   14.603   3.4861   2.3794   0.9007   1.1889   1.7449   3.6495   1.8616   11.936   4.7920   17.270   5.0644 -5.334072 6.972185 
1 1 1    0    5   44 o   13.162   4.1459   0.8825   1.3513   0.0799   2.0521   2.4299   3.9567   10.745   4.7682   15.578   6.7837 -4.833235 8.291813 
1 1 1    0    6    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6    3 o  463.836   7.5622  2158.48   70.152  2158.48   70.152  ?   ?   463.836   7.5622  ?   ?       ?      ? 
1 1 1    0    6    4 o  338.226   3.4830  1157.84   16.204  1245.36   29.353  1049.98   36.173  352.716   4.1610  323.735   5.5868 28.98080 6.966057 
1 1 1    0    6    5 o  123.997   1.3116  153.755   2.2995  151.247   4.5251  156.346   4.6756  122.970   1.8399  125.025   1.8699 -2.055458 2.623281 
1 1 1    0    6    6 o  482.141   8.0836   0.0000   0.0000  ?   ?   2333.58   77.949  ?   ?   482.141   8.0836      ?      ? 
1 1 1    0    6    7 o  259.854   2.4730  670.051   8.9785  739.445   20.254  614.793   16.128  271.828   3.7255  247.881   3.2532 23.94691 4.945928 
1 1 1    0    6    8 o   30.680   0.7732   9.0052   0.3211   13.704   0.8110   5.9259   0.5315   37.018   1.0954   24.343   1.0916 12.67568 1.546472 
1 1 1    0    6    9 o  323.589   4.0295  1047.71   26.078  1047.71   26.078  ?   ?   323.589   4.0295  ?   ?       ?      ? 
1 1 1    0    6   10 f  184.720   1.7771  340.945   4.6378  355.270   9.6061  327.573   8.9672  188.468   2.5485  180.973   2.4775 7.494629 3.554251 
1 1 1    0    6   11 o   92.521   1.0489   84.909   1.3550   78.308   2.4299   93.229   3.0628   88.490   1.3730   96.552   1.5861 -8.062157 2.097812 
1 1 1    0    6   12 o  301.859   2.6661  891.046   11.114  1091.78   26.659  747.540   19.059  330.349   4.0349  273.368   3.4859 56.98172 5.332191 
1 1 1    0    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   15 o  100.325   1.2894   98.487   1.7917   81.251   3.0966  122.152   4.2516   90.135   1.7177  110.516   1.9235 -20.38050 2.578890 
1 1 1    0    6   16 o  239.018   2.2652  570.916   7.6389  587.409   16.039  555.918   14.586  242.307   3.3096  235.730   3.0938 6.577347 4.530455 
1 1 1    0    6   17 o  205.132   2.0810  420.637   6.0323  439.096   12.448  403.280   11.704  209.493   2.9709  200.770   2.9149 8.723877 4.162058 
1 1 1    0    6   18 f  111.814   1.3091  124.853   2.0631  120.960   3.9045  129.214   4.3745  109.969   1.7753  113.658   1.9244 -3.688110 2.618207 
1 1 1    0    6   19 o  295.159   2.7542  873.079   11.485  833.835   23.068  911.993   22.874  288.537   3.9973  301.781   3.7899 -13.24362 5.508329 
1 1 1    0    6   20 o  181.781   2.0656  324.985   5.1897  285.244   8.9610  379.671   12.331  168.823   2.6540  194.739   3.1660 -25.91574 4.131262 
1 1 1    0    6   21 o  238.596   2.3198  568.416   7.7537  549.534   14.223  591.046   17.047  234.278   3.0356  242.915   3.5087 -8.637527 4.639609 
1 1 1    0    6   22 o  105.931   1.2530  112.140   1.8749  104.528   3.6280  120.281   3.8799  102.215   1.7747  109.647   1.7693 -7.432259 2.505987 
1 1 1    0    6   23 o  212.212   2.1187  450.266   6.3499  482.789   13.200  420.120   12.236  219.585   3.0058  204.840   2.9867 14.74524 4.237302 
1 1 1    0    6   24 o  121.920   1.4463  148.486   2.4897  139.005   4.7708  158.835   5.2070  117.858   2.0240  125.982   2.0666 -8.124435 2.892604 
1 1 1    0    6   25 o  157.366   1.6665  248.190   3.7029  260.220   7.3267  235.899   7.4865  161.231   2.2721  153.500   2.4386 7.731247 3.333044 
1 1 1    0    6   26 o  217.643   2.1125  473.260   6.4839  435.975   12.257  515.134   13.766  208.578   2.9383  226.708   3.0360 -18.12993 4.225016 
1 1 1    0    6   27 o  138.949   1.7017  193.462   3.3381  194.546   6.4666  192.304   6.8997  139.361   2.3201  138.538   2.4902 0.8234711 3.403496 
1 1 1    0    6   28 o   79.686   1.2916   63.553   1.4543   67.664   2.9891   59.658   2.8324   82.194   1.8183   77.178   1.8350 5.016525 2.583272 
1 1 1    0    6   29 o  114.444   2.1931  131.349   5.0196  131.349   5.0196  ?   ?   114.444   2.1931  ?   ?       ?      ? 
1 1 1    0    6   30 o   83.340   1.3029   69.386   1.5289   60.254   2.8846   79.685   3.2532   77.524   1.8605   89.156   1.8245 -11.63211 2.605753 
1 1 1    0    6   31 o  114.354   1.4578  131.123   2.3485  128.342   4.4421  134.243   4.9828  113.089   1.9640  115.618   2.1548 -2.529350 2.915582 
1 1 1    0    6   32 f   51.409   1.3172   26.843   0.9376   29.746   1.7510   23.498   2.0183   54.461   1.6076   48.356   2.0869 6.104755 2.634311 
1 1 1    0    6   33 o   42.438   1.3342   17.674   0.7793   12.417   1.3517   24.831   1.8401   35.155   1.9225   49.722   1.8504 -14.56713 2.668315 
1 1 1    0    6   34 o   28.708   1.9134   8.3641   0.7698   6.8843   1.5022   9.9195   1.5790   26.072   2.8808   31.343   2.5189 -5.270456 3.826776 
1 1 1    0    6   35 o   13.622   3.3699   1.7536   0.7977   1.8033   1.7295   1.7111   1.4807   13.919   4.9394   13.326   4.5855 0.5936651 6.739767 
1 1 1    0    6   36 o   76.946   1.5803   59.986   1.7171   57.072   3.4683   62.844   3.4007   75.061   2.3103   78.831   2.1570 -3.769157 3.160697 
1 1 1    0    6   37 o   54.515   1.4806   29.825   1.1178   32.391   2.5958   27.885   1.9630   56.487   2.2977   52.543   1.8680 3.943432 2.961254 
1 1 1    0    6   38 o   33.599   2.0901   11.689   0.9830   9.6952   1.9476   13.720   1.9845   30.614   3.1810   36.584   2.7122 -5.970337 4.180288 
1 1 1    0    6   39 o   25.932   2.6694   7.1034   0.9729   6.8137   1.8094   7.4404   2.1043   25.443   3.5558   26.420   3.9824 -0.9771633 5.338794 
1 1 1    0    6   40 o   10.782   2.9446   0.0644   0.7297  -1.7111   1.2810   2.4146   1.6957   6.7695   3.2529   14.795   4.9093 -8.025393 5.889209 
1 1 1    0    6   41 o   27.092   2.6675   8.2879   0.9294   10.684   1.7725   5.6463   1.9538   31.999   2.7697   22.186   4.5597 9.813177 5.334984 
1 1 1    0    6   42 o   71.733   1.4400   52.595   1.4491   48.952   2.6542   56.976   3.1918   69.119   1.9200   74.346   2.1466 -5.226845 2.879984 
1 1 1    0    6   43 o   18.149   3.2675   3.9363   0.8406   4.2117   1.7449   3.6803   1.6220   18.742   4.6673   17.556   4.5742 1.185673 6.535058 
1 1 1    0    6   44 o   13.927   4.1454   1.6595   1.2741   0.4762   2.0214   3.6772   3.4468   11.171   4.8563   16.684   6.7196 -5.512967 8.290795 
1 1 1    0    7    1 o  158.154   1.6667  249.698   3.3219  248.362   5.2009  252.061   9.1945  157.583   1.6502  158.726   2.8963 -1.143387 3.333461 
1 1 1    0    7    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7    3 o  145.122   1.4104  209.194   2.8746  234.403   6.3222  188.175   5.2715  153.083   2.0650  137.162   1.9217 15.92082 2.820775 
1 1 1    0    7    4 o  341.989   4.0671  1161.46   19.492  1319.03   43.496  1033.51   35.319  362.789   5.9947  321.189   5.4981 41.60104 8.134256 
1 1 1    0    7    5 f  360.980   4.4691  1307.51   22.759  1342.27   44.203  1270.61   46.916  365.969   6.0392  355.992   6.5894 9.976837 8.938227 
1 1 1    0    7    6 o  348.833   3.7284  1214.06   17.566  1245.49   42.913  1192.28   29.740  352.550   6.0860  345.115   4.3087 7.434937 7.456872 
1 1 1    0    7    7 o  299.443   2.6480  894.397   11.181  988.151   23.716  810.771   21.154  314.240   3.7735  284.645   3.7158 29.59512 5.295915 
1 1 1    0    7    8 o  495.752   8.3946  2464.67   83.233  2464.67   83.233  ?   ?   495.752   8.3946  ?   ?       ?      ? 
1 1 1    0    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   11 o  242.246   2.2915  586.209   7.8410  621.385   16.294  553.580   15.114  249.241   3.2687  235.251   3.2124 13.99005 4.582980 
1 1 1    0    7   12 o   64.643   1.4945   41.293   1.3345   37.955   2.3194   45.816   3.1427   61.604   1.8825   67.682   2.3216 -6.078125 2.988909 
1 1 1    0    7   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   15 f  390.225   3.3666  1516.13   18.422  1423.04   33.703  1628.34   40.630  377.101   4.4687  403.349   5.0366 -26.24811 6.733238 
1 1 1    0    7   16 o  334.864   2.8545  1122.05   13.516  1107.53   26.665  1136.97   27.408  332.669   4.0077  337.059   4.0658 -4.389038 5.709003 
1 1 1    0    7   17 o  339.848   2.9071  1156.07   13.971  1148.65   27.722  1163.62   28.167  338.749   4.0918  340.946   4.1307 -2.197021 5.814259 
1 1 1    0    7   18 o  374.997   3.2959  1396.44   17.244  1537.10   39.119  1285.57   30.837  391.693   4.9936  358.300   4.3032 33.39297 6.591893 
1 1 1    0    7   19 o  125.581   1.4528  157.420   2.5708  150.795   4.8445  164.911   5.4774  122.774   1.9729  128.388   2.1331 -5.613533 2.905651 
1 1 1    0    7   20 f  292.125   2.7876  854.744   11.514  839.079   22.644  870.948   23.424  289.407   3.9121  294.843   3.9723 -5.436432 5.575251 
1 1 1    0    7   21 o   54.688   1.2130   30.098   0.9274   36.170   1.8924   24.263   1.8186   60.131   1.5735   49.246   1.8465 10.88543 2.425996 
1 1 1    0    7   22 o   53.442   1.0008   28.293   0.7498   33.574   1.6650   23.968   1.3640   57.934   1.4370   48.950   1.3932 8.984253 2.001518 
1 1 1    0    7   23 o  342.374   3.9421  1158.28   17.507  1099.18   27.838  1258.43   47.174  331.122   4.2037  353.626   6.6700 -22.50348 7.884127 
1 1 1    0    7   24 o  242.095   2.4182  586.548   8.2640  565.156   15.821  609.942   17.301  237.493   3.3308  246.697   3.5066 -9.204224 4.836379 
1 1 1    0    7   25 o  146.666   1.5963  214.839   3.3027  203.151   6.2669  227.862   6.9827  142.462   2.1995  150.870   2.3141 -8.408066 3.192641 
1 1 1    0    7   26 o  226.739   2.1652  515.417   6.9412  530.141   13.910  500.751   13.855  229.979   3.0242  223.500   3.0995 6.478775 4.330425 
1 1 1    0    7   27 o  116.932   1.5070  136.760   2.4863  132.544   4.7432  141.404   5.2255  115.047   2.0614  118.818   2.1989 -3.771248 3.014093 
1 1 1    0    7   28 f  157.722   1.6401  249.476   3.6564  238.743   7.2776  260.312   7.3482  154.306   2.3582  161.139   2.2801 -6.833527 3.280202 
1 1 1    0    7   29 o   65.381   1.2302   42.763   1.1342   41.380   2.1535   44.301   2.3962   64.271   1.6753   66.492   1.8018 -2.220993 2.460346 
1 1 1    0    7   30 o   84.334   1.2439   71.109   1.4775   74.723   3.1611   67.937   2.7740   86.333   1.8308   82.335   1.6846 3.997421 2.487870 
1 1 1    0    7   31 o  113.509   1.3831  126.641   2.1636  109.452   3.7018  150.820   5.2070  104.466   1.7717  122.551   2.1244 -18.08430 2.766285 
1 1 1    0    7   32 o   54.225   1.2902   29.237   0.9670   27.341   1.6896   31.774   2.2610   52.211   1.6181   56.239   2.0102 -4.028358 2.580472 
1 1 1    0    7   33 o   52.571   1.2178   27.639   0.8993   26.198   1.6620   29.338   1.9599   51.095   1.6263   54.047   1.8132 -2.952229 2.435679 
1 1 1    0    7   34 o   60.144   1.3884   35.483   1.1527   44.857   2.7740   28.818   1.9722   66.749   2.0779   53.540   1.8418 13.20906 2.776720 
1 1 1    0    7   35 o   32.006   2.0879   10.527   0.9310   12.141   1.8155   8.8289   1.9108   34.607   2.6231   29.406   3.2490 5.200985 4.175714 
1 1 1    0    7   36 o   57.601   1.3979   33.486   1.1364   30.342   2.2088   36.818   2.3409   54.807   2.0151   60.395   1.9380 -5.588680 2.795732 
1 1 1    0    7   37 o   10.390   2.9645   0.2741   0.7261   1.3363   1.4193  -0.8387   1.4868   12.207   4.4601   8.5735   3.9065 3.633209 5.929008 
1 1 1    0    7   38 o   62.987   1.4319   39.925   1.2643   36.127   2.2979   44.572   2.8109   59.725   1.9237   66.249   2.1215 -6.523975 2.863775 
1 1 1    0    7   39 o   21.967   2.8956   4.9529   0.8472   3.1549   1.3732   7.8490   2.2118   16.855   4.1057   27.079   4.0841 -10.22360 5.791121 
1 1 1    0    7   40 o   66.819   1.5401   45.641   1.4478   45.340   2.7310   45.982   3.0812   66.670   2.0482   66.968   2.3005 -0.2984695 3.080144 
1 1 1    0    7   41 o   17.084   3.5917   3.4503   0.9288   3.4560   1.7388   3.4437   1.9937   17.158   4.8511   17.011   5.2978 0.1468086 7.183317 
1 1 1    0    7   42 o   16.973   3.2166   3.4739   0.8549   1.8248   1.9630   4.7462   1.5145   13.421   5.1676   20.526   3.8316 -7.105585 6.433114 
1 1 1    0    7   43 o   13.209   3.8681   1.2048   1.2444   2.4146   2.2671  -0.2673   2.7587   14.604   5.5726   11.814   5.3663 2.789912 7.736295 
1 1 1    0    7   44 o   13.137   4.1870   0.5480   1.6363   0.3103   3.1150   0.8110   3.4468   12.710   5.7454   13.564   6.0921 -0.8541994 8.373946 
1 1 1    0    8    0 f  305.026   3.6343  929.244   15.637  886.102   29.679  977.285   33.049  297.565   4.9869  312.486   5.2880 -14.92108 7.268572 
1 1 1    0    8    1 o  205.252   2.1108  400.675   5.0690  364.296   7.3114  482.909   16.527  190.845   1.9155  219.660   3.7620 -28.81490 4.221632 
1 1 1    0    8    2 o  230.214   2.8770   0.0000   0.0000  ?   ?   530.248   13.246  ?   ?   230.214   2.8770      ?      ? 
1 1 1    0    8    3 o  363.592   6.0846   0.0000   0.0000  ?   ?   1324.96   44.246  ?   ?   363.592   6.0846      ?      ? 
1 1 1    0    8    4 o  233.132   2.0906  543.793   6.8928  543.725   13.812  543.860   13.759  233.118   2.9624  233.147   2.9508 -0.2944946E-01 4.181276 
1 1 1    0    8    5 o  124.945   1.3129  156.112   2.3188  149.038   4.5650  163.415   4.7124  122.069   1.8698  127.821   1.8434 -5.752510 2.625703 
1 1 1    0    8    6 o  263.679   2.3531  694.198   8.7555  656.093   16.663  736.392   18.450  256.074   3.2535  271.285   3.4006 -15.21140 4.706251 
1 1 1    0    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8    8 o  149.231   1.5668  222.292   3.2959  213.415   6.2300  232.264   6.9980  146.075   2.1325  152.388   2.2961 -6.312515 3.133624 
1 1 1    0    8    9 o  496.716   5.2417  2424.54   34.039  2679.56   90.910  2271.91   54.411  517.026   8.7916  476.405   5.7106 40.62021 10.48347 
1 1 1    0    8   10 o  314.241   3.3701  996.397   14.659  1065.15   26.877  913.907   32.247  326.290   4.1186  302.191   5.3355 24.09961 6.740179 
1 1 1    0    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   13 o  341.805   2.9553  1165.65   14.202  1118.96   26.425  1219.91   30.702  334.434   3.9508  349.176   4.3963 -14.74176 5.910646 
1 1 1    0    8   14 o  274.832   2.9558  758.177   11.151  773.514   19.685  738.140   25.719  278.069   3.5397  271.595   4.7348 6.473206 5.911609 
1 1 1    0    8   15 o  480.161   4.0025  2307.46   27.168  2254.10   53.173  2363.20   55.551  474.493   5.6032  485.829   5.7171 -11.33533 8.005059 
1 1 1    0    8   16 o  164.829   1.6760  270.850   3.8660  282.544   8.5463  261.190   7.0595  168.063   2.5426  161.594   2.1843 6.468506 3.352015 
1 1 1    0    8   17 o  248.136   2.3208  614.386   8.1205  658.676   17.252  575.001   15.342  256.557   3.3623  239.716   3.1999 16.84120 4.641620 
1 1 1    0    8   18 o  530.552   4.4772  2823.15   33.585  2750.01   66.030  2898.86   68.349  523.567   6.3057  537.536   6.3576 -13.96875 8.954409 
1 1 1    0    8   19 o  172.007   1.7197  294.683   4.1659  265.172   7.7875  328.630   8.9579  162.791   2.3919  181.222   2.4715 -18.43115 3.439415 
1 1 1    0    8   20 o  246.579   2.5174  607.627   8.7606  662.940   18.380  557.251   16.739  257.276   3.5720  235.881   3.5483 21.39552 5.034804 
1 1 1    0    8   21 o   52.155   1.0285   27.154   0.7214   26.911   1.2165   27.510   1.7725   51.871   1.1726   52.439   1.6901 -0.5687103 2.057061 
1 1 1    0    8   22 o  255.158   2.4631  650.970   8.8714  598.640   16.991  708.145   18.564  244.450   3.4754  265.867   3.4912 -21.41702 4.926170 
1 1 1    0    8   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   24 o  174.332   1.8196  303.295   4.4718  328.013   9.5324  281.453   8.4234  180.996   2.6333  167.668   2.5119 13.32730 3.639257 
1 1 1    0    8   25 o  197.133   2.0048  388.538   5.5693  404.091   11.836  374.716   10.519  200.839   2.9467  193.428   2.7190 7.411652 4.009502 
1 1 1    0    8   26 f  219.113   2.1627  476.164   6.5886  434.605   11.637  530.405   15.188  208.255   2.7939  229.971   3.3021 -21.71599 4.325486 
1 1 1    0    8   27 o  157.564   3.5611  249.385   11.222  249.385   11.222  ?   ?   157.564   3.5611  ?   ?       ?      ? 
1 1 1    0    8   28 o  101.792   1.4491  103.743   2.0841   97.361   4.0489  110.512   4.2947   98.568   2.0539  105.015   2.0448 -6.447319 2.898180 
1 1 1    0    8   29 o   71.534   1.2541   51.282   1.2678   48.378   2.5037   54.261   2.5682   69.480   1.8017   73.588   1.7450 -4.108177 2.508219 
1 1 1    0    8   30 f  110.783   1.4463  121.017   2.1803  110.417   3.6680  136.553   5.3760  104.953   1.7474  116.612   2.3051 -11.65902 2.892553 
1 1 1    0    8   31 o  117.413   1.4553  138.327   2.4102  136.295   4.6080  140.556   5.0534  116.527   1.9772  118.298   2.1359 -1.770546 2.910570 
1 1 1    0    8   32 o   84.266   1.3584   71.719   1.6056   80.683   3.1672   62.503   3.2563   89.664   1.7662   78.867   2.0644 10.79706 2.716840 
1 1 1    0    8   33 o   36.282   1.9558   13.515   0.9694   9.1085   1.8678   18.269   2.0152   29.984   3.1146   42.581   2.3663 -12.59741 3.911599 
1 1 1    0    8   34 o   34.706   1.7117   12.139   0.8377   12.632   1.7725   11.698   1.5882   35.361   2.5064   34.052   2.3321 1.309036 3.423496 
1 1 1    0    8   35 o   22.956   2.4767   4.9970   0.7217   2.6757   1.1151   9.2559   2.0459   15.845   3.5999   30.067   3.4023 -14.22237 4.953303 
1 1 1    0    8   36 f   12.708   3.3558   1.3166   0.8213   1.7480   1.4531   0.7557   1.8893   13.291   4.5445   12.124   4.9390 1.167461 6.711604 
1 1 1    0    8   37 o   30.906   1.8756   9.7334   0.7780   14.930   1.7695   5.6555   1.3885   38.336   2.3079   23.477   2.9573 14.85876 3.751215 
1 1 1    0    8   38 o   32.012   1.9015   10.520   0.8566   10.279   1.8002   10.740   1.6343   31.613   2.8472   32.411   2.5212 -0.7979755 3.803038 
1 1 1    0    8   39 o   52.503   1.6726   28.134   1.2347   26.766   2.2948   29.728   2.6726   51.188   2.2415   53.817   2.4831 -2.628819 3.345153 
1 1 1    0    8   40 o   43.062   1.7668   19.141   1.0646   19.747   1.9907   18.444   2.2886   43.906   2.2669   42.218   2.7105 1.687729 3.533513 
1 1 1    0    8   41 o   90.755   1.5450   84.515   1.9794   77.577   3.7970   92.071   4.1349   86.871   2.1854   94.640   2.1845 -7.768776 3.090031 
1 1 1    0    8   42 o   30.254   2.3385   9.9558   0.9827   8.1684   1.9999   11.683   1.9323   27.311   3.6613   33.197   2.9103 -5.886011 4.677078 
1 1 1    0    8   43 o   51.642   1.6981   27.834   1.2392   26.459   2.4054   29.295   2.5559   50.339   2.3892   52.944   2.4138 -2.605457 3.396245 
1 1 1    0    8   44 o   18.315   4.4040   4.6405   1.4194   5.2593   2.2057   3.5236   3.9813   20.147   5.3734   16.482   6.9791 3.664911 8.808021 
1 1 1    0    9    1 o   86.070   1.4669   0.0000   0.0000  ?   ?    74.090   2.5252  ?   ?    86.070   1.4669      ?      ? 
1 1 1    0    9    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9    3 o  355.223   3.6693  1244.74   17.115  1350.82   45.094  1179.85   27.583  367.122   6.1415  343.324   4.0171 23.79797 7.338638 
1 1 1    0    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9    5 o  378.580   4.6198  1433.15   24.681  1343.88   46.965  1532.02   52.015  366.199   6.4125  390.960   6.6522 -24.76132 9.239677 
1 1 1    0    9    6 o  235.943   2.1396  556.626   7.1301  547.028   13.787  566.906   14.767  233.840   2.9480  238.046   3.1017 -4.205887 4.279176 
1 1 1    0    9    7 o   79.253   0.9887   61.555   1.0835   73.980   2.5805   52.562   1.8678   86.008   1.5001   72.497   1.2882 13.51054 1.977323 
1 1 1    0    9    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9    9 o  606.567   10.063   0.0000   0.0000  ?   ?   3689.99  122.081  ?   ?   606.567   10.063      ?      ? 
1 1 1    0    9   10 o  185.412   1.8610  343.605   4.8748  367.764   10.021  320.720   9.4925  191.754   2.6129  179.070   2.6505 12.68465 3.721907 
1 1 1    0    9   11 o  296.247   2.7358  876.333   11.443  937.359   23.955  820.528   21.906  306.101   3.9130  286.393   3.8245 19.70798 5.471624 
1 1 1    0    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   14 f  430.948   4.5420  1871.63   27.405  2183.42   54.976  1561.73   54.645  467.012   5.8860  394.885   6.9191 72.12729 9.083955 
1 1 1    0    9   15 o  225.165   2.1648  507.164   6.8932  513.868   13.882  500.551   13.692  226.643   3.0626  223.687   3.0605 2.955978 4.329700 
1 1 1    0    9   16 o  279.086   2.6176  778.927   10.318  761.419   19.919  797.742   21.406  275.840   3.6106  282.333   3.7909 -6.492493 5.235157 
1 1 1    0    9   17 o  212.336   2.0418  450.946   6.1240  456.969   12.650  445.295   11.870  213.706   2.9598  210.965   2.8133 2.741425 4.083504 
1 1 1    0    9   18 o  249.990   2.5024  625.156   8.8094  634.558   18.699  616.780   16.656  251.751   3.7138  248.228   3.3551 3.523849 5.004896 
1 1 1    0    9   19 o  293.119   2.6455  860.521   10.966  854.135   21.882  866.936   21.983  292.028   3.7465  294.209   3.7360 -2.181519 5.290941 
1 1 1    0    9   20 o   45.006   1.1172   19.745   0.6914   13.919   1.1919   27.792   1.6466   37.302   1.5977   52.710   1.5619 -15.40788 2.234308 
1 1 1    0    9   21 o  126.518   1.4253  159.073   2.5258  146.881   4.5865  174.016   5.6218  121.163   1.8927  131.872   2.1315 -10.70876 2.850551 
1 1 1    0    9   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   23 o  461.262   3.9438  2137.87   25.725  2124.53   51.136  2151.37   51.769  459.821   5.5605  462.703   5.5942 -2.881958 7.887606 
1 1 1    0    9   24 f  292.157   2.6912  854.810   11.107  910.279   23.034  803.158   21.449  301.295   3.8225  283.019   3.7893 18.27603 5.382368 
1 1 1    0    9   25 o  160.588   1.7907  257.205   4.0518  234.495   7.6001  283.137   8.6784  153.030   2.4832  168.145   2.5806 -15.11540 3.581333 
1 1 1    0    9   26 o  144.440   1.5176  208.463   3.0939  195.892   5.9013  222.317   6.5034  139.875   2.1095  149.004   2.1823 -9.129532 3.035187 
1 1 1    0    9   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9   28 o  148.719   1.7332  221.497   3.6392  210.613   6.9673  233.398   7.6186  144.910   2.4040  152.529   2.4974 -7.619308 3.466456 
1 1 1    0    9   29 o  109.026   1.4323  119.371   2.2014  132.360   4.4636  106.730   4.3438  114.899   1.9424  103.153   2.1055 11.74563 2.864641 
1 1 1    0    9   30 o   77.808   1.2742   60.495   1.3944   57.376   2.5928   64.125   3.0167   75.656   1.7135   79.961   1.8864 -4.305679 2.548434 
1 1 1    0    9   31 o   76.063   1.3523   58.174   1.4418   59.541   2.7003   56.608   3.0935   77.046   1.7524   75.081   2.0601 1.965561 2.704618 
1 1 1    0    9   32 o   36.904   1.6132   13.653   0.8361   14.386   1.8217   13.031   1.5452   37.804   2.4094   36.004   2.1459 1.799446 3.226452 
1 1 1    0    9   33 o   27.719   2.0970   7.8819   0.7905   8.5033   1.4039   7.0810   1.8094   29.043   2.4170   26.395   3.4275 2.647427 4.194016 
1 1 1    0    9   34 o   39.964   1.5042   16.090   0.8499   15.784   1.6681   16.408   1.7326   39.580   2.1073   40.348   2.1471 -0.7685471 3.008387 
1 1 1    0    9   35 o   37.831   1.4798   14.362   0.7845   11.606   1.4531   17.596   1.7050   33.901   2.1431   41.762   2.0413 -7.860832 2.959680 
1 1 1    0    9   36 o   43.364   1.5612   19.131   0.9329   19.695   1.6681   18.417   2.1166   44.167   1.8884   42.561   2.4866 1.605537 3.122346 
1 1 1    0    9   37 o   9.6000   3.1610  -1.5375   1.0148  -1.6159   1.7879  -1.4346   2.3470   8.7006   4.0777   10.499   4.8312 -1.798666 6.322076 
1 1 1    0    9   38 o   88.952   1.3930   80.144   1.7506   76.001   3.3884   84.572   3.6219   86.585   1.9567   91.320   1.9831 -4.734985 2.785909 
1 1 1    0    9   39 o   44.041   1.6794   19.851   1.0420   17.301   2.0029   22.616   2.1719   41.068   2.4386   47.014   2.3098 -5.946621 3.358869 
1 1 1    0    9   40 o   73.432   1.7006   55.341   1.7642   52.995   3.4068   57.861   3.6587   71.848   2.3709   75.017   2.4386 -3.169785 3.401157 
1 1 1    0    9   41 o   52.537   1.5342   28.317   1.1375   25.762   2.1780   31.110   2.3808   50.058   2.1755   55.017   2.1637 -4.959484 3.068305 
1 1 1    0    9   42 o   25.923   2.8790   7.7174   0.9870   6.3529   2.1412   8.8842   1.8309   23.073   4.7992   28.774   3.1816 -5.700960 5.757979 
1 1 1    0    9   43 o   24.036   3.0254   6.7738   0.9820   8.1346   1.9016   5.3207   2.0306   27.249   3.4892   20.822   4.9434 6.427071 6.050764 
1 1 1    0    9   44 o   14.192   4.4009   1.3249   1.6306  -0.7404   2.7587   4.3100   3.9875   11.162   5.1750   17.223   7.1197 -6.061492 8.801775 
1 1 1    0   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    1 o  248.458   2.1652  616.145   7.5860  653.319   16.091  582.988   14.352  255.527   3.1486  241.389   2.9729 14.13774 4.330333 
1 1 1    0   10    2 o  352.877   3.3974  1256.88   15.389  1287.22   24.776  1207.15   40.621  358.655   3.4540  347.098   5.8515 11.55698 6.794858 
1 1 1    0   10    3 o  454.959   7.5348  2076.34   68.561  2076.34   68.561  ?   ?   454.959   7.5348  ?   ?       ?      ? 
1 1 1    0   10    4 o  306.882   2.7090  941.410   11.744  1004.16   24.303  882.726   22.727  316.767   3.8360  296.996   3.8261 19.77014 5.417941 
1 1 1    0   10    5 o  288.822   2.5458  834.318   10.394  856.949   21.271  812.691   20.327  292.649   3.6341  284.995   3.5663 7.654114 5.091689 
1 1 1    0   10    6 o  263.885   2.3101  695.774   8.6109  731.839   17.894  662.323   16.598  270.466   3.3081  257.303   3.2254 13.16327 4.620213 
1 1 1    0   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    8 o  441.175   4.6616  1919.79   27.276  2091.00   70.551  1811.87   44.467  456.864   7.7213  425.486   5.2255 31.37787 9.323285 
1 1 1    0   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10   10 o  522.778   5.4333  2739.05   38.028  2727.50   93.800  2746.93   63.956  521.700   8.9899  523.855   6.1044 -2.154724 10.86650 
1 1 1    0   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10   12 o  324.531   5.6985  1054.17   36.987  1054.17   36.987  ?   ?   324.531   5.6985  ?   ?       ?      ? 
1 1 1    0   10   13 f  334.466   5.6418  1119.72   37.739  1119.72   37.739  ?   ?   334.466   5.6418  ?   ?       ?      ? 
1 1 1    0   10   14 o  342.136   3.0164  1170.15   14.571  1206.33   30.385  1136.80   27.998  347.207   4.3756  337.064   4.1532 10.14325 6.032888 
1 1 1    0   10   15 o  220.702   2.8374  487.277   12.525  487.277   12.525  ?   ?   220.702   2.8374  ?   ?       ?      ? 
1 1 1    0   10   16 o   99.511   1.1746   98.465   1.6373  106.263   3.6342   92.071   2.9798  103.075   1.7629   95.947   1.5529 7.128052 2.349280 
1 1 1    0   10   17 o  222.244   2.1474  493.711   6.7356  508.658   14.104  480.046   12.893  225.456   3.1278  219.032   2.9432 6.424118 4.294829 
1 1 1    0   10   18 o  102.561   1.3473  104.248   1.9365  119.323   4.3223   92.012   3.5082  109.214   1.9788   95.908   1.8290 13.30654 2.694591 
1 1 1    0   10   19 o  151.624   1.6114  230.079   3.4514  246.565   7.0072  214.078   6.8014  156.979   2.2319  146.269   2.3250 10.71013 3.222863 
1 1 1    0   10   20 o  195.415   2.0283  382.170   5.6021  402.788   11.419  362.311   10.998  200.589   2.8463  190.240   2.8905 10.34865 4.056620 
1 1 1    0   10   21 o  259.390   2.4457  674.516   8.9561  689.983   17.474  658.252   18.374  262.460   3.3288  256.320   3.5841 6.139465 4.891501 
1 1 1    0   10   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10   23 f   35.067   1.8734   12.712   0.8873   16.509   1.7326   8.7275   1.8186   40.616   2.1329   29.519   3.0804 11.09667 3.746772 
1 1 1    0   10   24 o  282.397   2.6600  799.717   10.621  819.194   21.292  780.330   21.194  285.836   3.7245  278.958   3.7987 6.877533 5.319992 
1 1 1    0   10   25 o   53.740   1.2600   28.876   0.9569   27.485   1.8586   30.351   1.9722   52.407   1.7732   55.072   1.7906 -2.664406 2.519997 
1 1 1    0   10   26 o   69.776   1.1441   48.503   1.1244   43.447   2.1043   54.304   2.4146   65.890   1.5968   73.662   1.6390 -7.772163 2.288250 
1 1 1    0   10   27 o  126.620   1.4945  160.773   2.6660  163.621   5.1087  157.664   5.5757  127.807   1.9986  125.434   2.2226 2.372864 2.989011 
1 1 1    0   10   28 o   76.970   1.2304   59.260   1.3376   55.290   2.5805   63.532   2.7771   74.297   1.7366   79.642   1.7435 -5.345009 2.460781 
1 1 1    0   10   29 o   71.681   1.1830   50.705   1.1766   44.691   2.0552   58.758   2.7525   66.796   1.5384   76.566   1.7975 -9.770584 2.365918 
1 1 1    0   10   30 o   12.675   2.8600   1.5943   0.5761   1.6282   1.0660   1.5544   1.2534   12.653   3.8605   12.697   4.2207 -0.4434299E-01 5.719904 
1 1 1    0   10   31 o  102.642   1.4040  105.782   2.0373  101.827   4.0366  109.812   4.1134  100.702   2.0042  104.583   1.9666 -3.881447 2.807916 
1 1 1    0   10   32 o   26.648   1.9821   7.2456   0.7334   8.8934   1.4776   5.6218   1.4561   29.716   2.4862   23.581   3.0875 6.135166 3.964111 
1 1 1    0   10   33 o   20.751   2.5033   4.4122   0.6998   2.7955   1.2472   6.4788   1.5944   16.227   3.8882   25.275   3.1541 -9.048094 5.006586 
1 1 1    0   10   34 o   51.084   1.3476   26.221   0.9691   25.495   1.8217   27.046   2.0705   50.346   1.8092   51.822   1.9977 -1.476307 2.695188 
1 1 1    0   10   35 o   52.103   1.3487   27.252   0.9892   25.243   1.8432   29.580   2.1350   50.053   1.8412   54.153   1.9713 -4.100399 2.697436 
1 1 1    0   10   36 o   40.699   1.5644   16.747   0.8948   14.036   1.6927   19.787   1.8985   37.198   2.2752   44.200   2.1476 -7.001945 3.128707 
1 1 1    0   10   37 o   26.501   2.7585   7.1828   0.9335   3.4099   1.5421   12.970   2.3654   17.605   4.3900   35.397   3.3413 -17.79266 5.516900 
1 1 1    0   10   38 o   14.868   3.0113   2.2541   0.7494   4.0090   1.5544   0.6205   1.4469   19.080   4.1875   10.657   4.3286 8.423079 6.022664 
1 1 1    0   10   39 o   31.642   2.2462   10.643   0.9756   12.500   1.8524   8.5770   2.0613   34.813   2.6605   28.471   3.6200 6.342060 4.492497 
1 1 1    0   10   40 o   49.621   1.8510   25.447   1.2821   25.544   2.3531   25.332   2.8170   49.874   2.3591   49.368   2.8531 0.5058136 3.702081 
1 1 1    0   10   41 o   64.668   1.5603   43.041   1.4269   43.616   2.8723   42.473   2.8355   65.097   2.2062   64.238   2.2070 0.8591385 3.120577 
1 1 1    0   10   42 o   57.128   1.6743   33.984   1.3498   35.623   2.6604   32.296   2.7402   58.618   2.2692   55.639   2.4625 2.979168 3.348635 
1 1 1    0   10   43 o   48.759   1.6222   24.564   1.0972   23.000   1.9384   26.604   2.5283   47.178   2.0544   50.340   2.5112 -3.161602 3.244449 
1 1 1    0   11    1 o  274.715   2.3304  745.532   8.9304  863.664   20.438  653.856   15.861  293.788   3.4784  255.641   3.1021 38.14668 4.660718 
1 1 1    0   11    2 o  366.129   3.5056  1353.96   16.589  1391.56   26.935  1293.67   43.189  372.912   3.6115  359.345   6.0094 13.56622 7.011135 
1 1 1    0   11    3 o  298.715   2.6526  892.578   11.201  873.197   21.913  912.844   22.914  295.401   3.7089  302.029   3.7934 -6.627258 5.305262 
1 1 1    0   11    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   11    5 o  410.295   4.2021  1697.71   23.634  1600.52   54.073  1773.19   41.985  399.704   6.7642  420.886   4.9877 -21.18146 8.404228 
1 1 1    0   11    6 o  223.378   2.0793  496.823   6.5193  531.714   14.297  467.576   11.984  230.551   3.1006  216.206   2.7714 14.34430 4.158678 
1 1 1    0   11    7 o  231.104   2.1308  534.227   6.9640  530.251   13.849  538.248   14.008  230.240   3.0074  231.969   3.0194 -1.729324 4.261642 
1 1 1    0   11    8 o  379.136   3.9739  1450.56   20.706  1530.62   37.128  1349.63   46.811  391.108   4.7465  367.165   6.3747 23.94278 7.947705 
1 1 1    0   11    9 o  319.832   2.8151  1023.49   12.726  1016.24   25.885  1030.49   25.034  318.716   4.0608  320.949   3.9000 -2.233307 5.630234 
1 1 1    0   11   10 o  205.100   2.0128  420.689   5.8367  416.243   11.480  425.287   11.873  203.999   2.8138  206.202   2.8790 -2.203293 4.025677 
1 1 1    0   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   11   13 o  344.107   3.6742  1192.84   17.358  1243.06   30.904  1128.48   39.601  352.466   4.3840  335.747   5.8975 16.71896 7.348444 
1 1 1    0   11   14 o   97.756   1.1571   94.816   1.5772  103.407   3.5789   88.047   2.8201  101.683   1.7598   93.829   1.5028 7.853882 2.314160 
1 1 1    0   11   15 o  126.386   1.4067  159.783   2.5136  154.822   5.0043  164.788   5.0504  124.415   2.0111  128.357   1.9673 -3.942284 2.813353 
1 1 1    0   11   16 o  348.082   3.0467  1212.28   14.990  1261.62   30.741  1165.33   29.255  354.987   4.3299  341.176   4.2873 13.81107 6.093403 
1 1 1    0   11   17 o  338.558   2.9079  1145.66   13.892  1202.97   29.248  1093.81   26.459  346.596   4.2194  330.519   4.0027 16.07672 5.815887 
1 1 1    0   11   18 o  197.019   1.9438  388.586   5.4007  385.821   11.262  391.133   10.377  196.339   2.8680  197.699   2.6245 -1.360718 3.887588 
1 1 1    0   11   19 o  117.706   1.4457  137.104   2.3802  158.229   5.3729  120.302   4.2731  125.755   2.1363  109.658   1.9484 16.09739 2.891349 
1 1 1    0   11   20 o   57.834   1.1195   33.502   0.9119   37.872   1.8647   29.319   1.7848   61.530   1.5153   54.137   1.6484 7.393135 2.239060 
1 1 1    0   11   21 o   87.652   1.2247   76.450   1.5042   71.771   2.7433   82.130   3.3300   84.701   1.6194   90.602   1.8377 -5.901375 2.449425 
1 1 1    0   11   22 o  283.256   3.9157   0.0000   0.0000  ?   ?   804.074   22.183  ?   ?   283.256   3.9157      ?      ? 
1 1 1    0   11   23 o  296.198   2.7699  875.392   11.541  956.528   25.055  806.104   21.396  308.831   4.0565  283.565   3.7728 25.26617 5.539729 
1 1 1    0   11   24 o  230.755   2.2028  533.789   7.1784  543.974   14.030  523.118   14.700  233.025   3.0104  228.486   3.2167 4.539490 4.405632 
1 1 1    0   11   25 o  142.778   1.6703  203.012   3.3555  183.030   6.2239  226.388   7.2806  135.201   2.3017  150.355   2.4212 -15.15338 3.340631 
1 1 1    0   11   26 o   86.541   1.3008   74.924   1.5905   73.098   3.0843   76.868   3.2840   85.455   1.8046   87.627   1.8738 -2.172127 2.601533 
1 1 1    0   11   27 o   34.697   1.4320   12.139   0.6900   9.0655   1.3240   15.483   1.4408   30.076   2.2012   39.318   1.8322 -9.242474 2.863905 
1 1 1    0   11   28 o  103.226   1.4302  104.062   2.0178   89.168   3.3853  126.038   4.9951   94.343   1.7942  112.110   2.2278 -17.76669 2.860408 
1 1 1    0   11   29 o   12.368   2.6802   1.5239   0.5286   1.9722   1.0076   1.0291   1.1121   13.731   3.6181   11.004   3.9551 2.726993 5.360332 
1 1 1    0   11   30 o   66.949   1.2585   44.911   1.1887   44.068   2.2733   45.834   2.4914   66.297   1.7145   67.600   1.8428 -1.302071 2.516963 
1 1 1    0   11   31 o  104.990   1.3520  110.623   2.0067  113.507   4.0980  107.855   3.9322  106.328   1.9271  103.653   1.8968 2.674843 2.703975 
1 1 1    0   11   32 o  101.534   1.4475  103.782   2.0735  110.899   4.1165   96.559   4.1779  105.069   1.9589   98.000   2.1316 7.069176 2.895026 
1 1 1    0   11   33 o   46.398   1.3309   21.639   0.8708   21.636   1.6681   21.642   1.8217   46.405   1.7973   46.391   1.9634 0.1450348E-01 2.661845 
1 1 1    0   11   34 o   20.607   2.9860   4.5263   0.8315   4.8968   1.4684   4.0427   1.9169   21.903   3.3521   19.311   4.9424 2.591486 5.971918 
1 1 1    0   11   35 o   41.267   1.4625   17.123   0.8496   14.884   1.5944   19.676   1.8186   38.390   2.0765   44.143   2.0599 -5.753281 2.924942 
1 1 1    0   11   36 o   47.176   1.5886   22.131   1.0256   19.676   1.7357   25.676   2.5068   44.119   1.9671   50.234   2.4951 -6.115299 3.177211 
1 1 1    0   11   37 o   23.828   2.6405   6.1454   0.8364   8.0056   1.6742   4.2885   1.6712   27.891   3.0014   19.766   4.3453 8.125580 5.281071 
1 1 1    0   11   38 o   55.796   1.4960   31.594   1.1711   30.711   2.1658   32.634   2.5498   55.012   1.9685   56.580   2.2532 -1.568375 2.991962 
1 1 1    0   11   39 o   34.555   2.1952   12.341   1.0629   10.497   1.9261   14.610   2.3716   31.737   3.0345   37.372   3.1729 -5.635031 4.390422 
1 1 1    0   11   40 o   35.150   2.0290   12.968   0.9783   13.683   1.7541   12.067   2.2118   36.462   2.4054   33.838   3.2683 2.624149 4.058047 
1 1 1    0   11   41 o   55.287   1.5301   31.464   1.1941   28.981   2.3654   33.995   2.4115   53.036   2.2301   57.539   2.0955 -4.503674 3.060135 
1 1 1    0   11   42 f   33.358   2.0955   11.843   0.9794   12.448   1.8586   11.170   2.0705   34.424   2.6995   32.293   3.2059 2.131416 4.191050 
1 1 1    0   11   43 o   39.716   2.1400   16.862   1.1982   18.481   2.5528   15.431   2.2579   41.459   3.0787   37.973   2.9731 3.486126 4.279915 
1 1 1    0   12    0 o  124.560   1.7562  141.679   2.8302  223.681   8.2882   99.158   4.2977  149.547   2.7711   99.573   2.1581 49.97391 3.512328 
1 1 1    0   12    1 f  134.027   1.3344  177.097   2.4957  211.900   5.7108  150.082   4.4329  145.555   1.9617  122.499   1.8094 23.05621 2.668747 
1 1 1    0   12    2 o  363.397   3.4378  1338.06   16.278  1393.58   26.797  1252.14   41.469  373.203   3.5901  353.592   5.8640 19.61108 6.875685 
1 1 1    0   12    3 o  265.610   2.7000  711.691   9.2114  729.289   14.841  682.896   24.284  270.012   2.7482  261.207   4.6484 8.804413 5.400044 
1 1 1    0   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12    5 o  343.144   2.9556  1177.24   14.320  1150.01   27.559  1206.70   29.811  339.022   4.0645  347.266   4.2922 -8.244385 5.911251 
1 1 1    0   12    6 o  168.633   1.6985  283.966   4.0384  274.554   7.6585  294.466   8.5432  165.683   2.3112  171.584   2.4895 -5.900833 3.396955 
1 1 1    0   12    7 o  381.242   3.9782  1460.79   20.574  1491.84   35.543  1418.12   48.851  386.128   4.6025  376.355   6.4900 9.773102 7.956321 
1 1 1    0   12    8 o  250.959   2.2483  629.774   7.9770  649.998   16.245  610.261   15.673  254.916   3.1863  247.002   3.1727 7.914490 4.496507 
1 1 1    0   12    9 o  255.622   2.3637  653.029   8.5376  681.243   17.639  626.565   16.546  260.967   3.3796  250.277   3.3055 10.69035 4.727387 
1 1 1    0   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12   11 o  319.366   3.9635  1020.88   17.901  1012.16   35.813  1029.59   35.789  318.002   5.6310  320.731   5.5792 -2.729614 7.926927 
1 1 1    0   12   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12   13 o  455.109   3.7783  2068.42   24.250  2189.36   51.385  1960.33   45.923  467.665   5.4938  442.553   5.1885 25.11252 7.556585 
1 1 1    0   12   14 o   61.910   0.9398   38.339   0.8225   39.659   1.6497   37.027   1.6404   62.973   1.3098   60.847   1.3480 2.126202 1.879553 
1 1 1    0   12   15 o  211.624   2.0350  446.724   6.0735  493.470   12.850  404.828   11.517  222.090   2.8930  201.157   2.8627 20.93269 4.069936 
1 1 1    0   12   16 o  144.326   1.5130  208.309   3.0873  202.116   6.0764  214.705   6.2761  142.146   2.1374  146.506   2.1419 -4.359909 3.025937 
1 1 1    0   12   17 o  188.299   1.8447  353.880   4.8918  371.721   10.469  338.233   9.1822  192.738   2.7160  183.860   2.4971 8.877335 3.689411 
1 1 1    0   12   18 o  266.276   2.4680  706.604   9.2322  761.524   20.174  660.264   17.022  275.753   3.6580  256.800   3.3142 18.95294 4.936072 
1 1 1    0   12   19 o  272.863   2.6242  743.722   10.090  703.300   18.982  789.593   21.541  264.986   3.5817  280.739   3.8365 -15.75314 5.248499 
1 1 1    0   12   20 o  121.110   1.3730  145.995   2.3401  132.342   4.3469  161.916   5.0688  115.011   1.8898  127.210   1.9923 -12.19961 2.745988 
1 1 1    0   12   21 o  120.097   1.4559  144.468   2.4691  153.474   4.9367  135.457   4.9398  123.848   1.9930  116.347   2.1229 7.501167 2.911841 
1 1 1    0   12   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12   23 o  245.850   2.3614  604.049   8.1908  656.781   17.295  556.609   15.560  256.010   3.3779  235.690   3.3009 20.31937 4.722898 
1 1 1    0   12   24 o  230.836   2.3078  532.723   7.5107  599.193   15.812  472.581   14.306  244.523   3.2331  217.149   3.2941 27.37462 4.615678 
1 1 1    0   12   25 o  100.220   1.5008  100.471   2.1249  103.990   4.3991   97.183   4.1103  101.914   2.1582   98.526   2.0859 3.388351 3.001511 
1 1 1    0   12   26 o   53.515   1.6489   28.617   1.1867   28.290   1.9999   29.095   2.9184   53.157   1.8811   53.874   2.7086 -0.7166557 3.297705 
1 1 1    0   12   27 o   29.328   2.0127   9.1549   0.7646   5.1579   1.5606   12.995   1.4991   22.646   3.4455   36.010   2.0815 -13.36409 4.025485 
1 1 1    0   12   28 o   57.773   1.2253   33.213   0.9940   27.878   1.8371   39.503   2.1658   52.751   1.7412   62.794   1.7245 -10.04311 2.450674 
1 1 1    0   12   29 f   49.589   1.3941   24.646   0.9627   24.511   1.7449   24.813   2.1473   49.452   1.7642   49.726   2.1592 -0.2741013 2.788289 
1 1 1    0   12   30 o   47.547   1.3183   22.629   0.8638   23.058   1.9999   22.303   1.5206   47.924   2.0865   47.170   1.6119 0.7541237 2.636604 
1 1 1    0   12   31 f   86.023   1.3261   74.025   1.6078   68.238   3.0228   80.600   3.4345   82.452   1.8331   89.594   1.9167 -7.141930 2.652177 
1 1 1    0   12   32 o   52.054   1.4333   27.226   1.0479   27.086   1.9599   27.387   2.2518   51.928   1.8872   52.180   2.1577 -0.2520866 2.866541 
1 1 1    0   12   33 o   47.652   1.2627   22.802   0.8504   21.688   1.6589   23.974   1.7449   46.459   1.7853   48.846   1.7861 -2.386574 2.525393 
1 1 1    0   12   34 o   66.390   1.3717   44.244   1.2836   41.094   2.4146   47.819   2.7402   63.888   1.8897   68.892   1.9888 -5.004303 2.743397 
1 1 1    0   12   35 o   64.158   1.4938   41.634   1.3470   48.587   2.7894   35.141   2.6051   69.374   2.0104   58.941   2.2099 10.43328 2.987508 
1 1 1    0   12   36 o   29.616   2.0129   8.9596   0.8418   8.5770   1.6159   9.3757   1.7572   28.970   2.7889   30.262   2.9033 -1.291643 4.025785 
1 1 1    0   12   37 o   76.851   1.5325   60.268   1.6539   66.884   3.2563   53.440   3.3608   81.243   2.0041   72.460   2.3191 8.783432 3.065014 
1 1 1    0   12   38 o   27.591   2.0332   8.0402   0.7556   11.191   1.5636   5.0934   1.4623   33.088   2.3628   22.093   3.3094 10.99546 4.066304 
1 1 1    0   12   39 o   22.748   2.7618   5.6107   0.8547   5.5388   1.5544   5.6986   1.8985   22.917   3.3914   22.579   4.3598 0.3389378 5.523516 
1 1 1    0   12   40 o   35.638   2.3137   13.465   1.1436   9.9994   2.1750   17.308   2.4115   30.612   3.5525   40.663   2.9652 -10.05139 4.627398 
1 1 1    0   12   41 o   27.074   2.5065   7.8192   0.9481   9.8120   2.1166   6.2024   1.7172   30.187   3.5059   23.962   3.5832 6.224522 5.013041 
1 1 1    0   12   42 o   45.188   1.7489   21.202   1.1143   19.344   2.1043   23.292   2.3685   43.116   2.4403   47.261   2.5058 -4.144993 3.497740 
1 1 1    0   12   43 o   23.872   3.1864   6.8070   1.0063   7.5018   1.7756   5.8982   2.3224   26.213   3.3868   21.531   5.3983 4.682077 6.372809 
1 1 1    0   13    1 o  365.431   3.0552  1333.15   15.751  1423.52   33.276  1251.93   29.909  377.157   4.4114  353.705   4.2279 23.45123 6.110329 
1 1 1    0   13    2 o  526.982   8.4774  2784.44   89.349  2784.44   89.349  ?   ?   526.982   8.4774  ?   ?       ?      ? 
1 1 1    0   13    3 o  306.939   3.0851  950.366   12.118  972.969   19.443  912.973   32.164  311.872   3.1171  302.005   5.3250 9.866394 6.170279 
1 1 1    0   13    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13    6 o  165.210   1.6409  265.576   3.7221  331.297   9.1269  220.318   6.2853  181.999   2.5074  148.422   2.1174 33.57784 3.281822 
1 1 1    0   13    7 o  440.452   3.7360  1935.84   23.163  1843.97   43.324  2041.40   49.776  429.269   5.0463  451.635   5.5106 -22.36658 7.472070 
1 1 1    0   13    8 o  376.954   3.2263  1421.72   17.199  1422.54   34.514  1420.91   34.283  377.061   4.5767  376.847   4.5487 0.2142029 6.452677 
1 1 1    0   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   12 f  134.571   1.9522  182.655   3.4952  188.897   5.8890  173.540   8.5985  137.430   2.1426  131.713   3.2641 5.717361 3.904490 
1 1 1    0   13   13 o  192.850   1.9361  371.858   5.2784  385.007   10.786  359.255   10.337  196.187   2.7489  189.513   2.7273 6.674438 3.872274 
1 1 1    0   13   14 o  192.855   1.8367  370.932   4.9831  353.608   9.2897  390.976   10.749  188.016   2.4705  197.694   2.7186 -9.678436 3.673396 
1 1 1    0   13   15 o  112.646   1.2722  126.774   2.0229  130.889   4.2301  123.003   3.8769  114.395   1.8489  110.896   1.7480 3.498344 2.544386 
1 1 1    0   13   16 o  355.087   3.0168  1261.69   15.140  1317.31   31.129  1209.02   29.476  362.698   4.2912  347.475   4.2414 15.22302 6.033613 
1 1 1    0   13   17 o  124.807   1.4669  155.789   2.5870  153.935   5.0381  157.747   5.3176  124.045   2.0307  125.569   2.1174 -1.524391 2.933830 
1 1 1    0   13   18 o  197.870   1.9767  390.771   5.5166  362.886   10.445  421.985   11.692  190.413   2.7427  205.327   2.8472 -14.91371 3.953306 
1 1 1    0   13   19 o  171.087   1.7655  293.192   4.2658  302.761   8.3896  283.293   8.6784  173.934   2.4117  168.240   2.5792 5.694031 3.531087 
1 1 1    0   13   20 o  137.888   1.5802  189.100   3.0636  211.845   6.6847  169.857   5.6555  145.492   2.2973  130.284   2.1705 15.20842 3.160434 
1 1 1    0   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   22 o   41.253   1.4941   16.610   0.7599   32.677   1.9599   6.4358   1.2411   57.150   1.7147   25.357   2.4472 31.79341 2.988195 
1 1 1    0   13   23 o  154.048   1.6872  237.053   3.6677  260.297   7.6923  215.869   7.0103  161.250   2.3852  146.846   2.3870 14.40456 3.374424 
1 1 1    0   13   24 o  305.308   2.8799  935.371   12.427  987.346   25.258  885.033   24.462  313.668   4.0262  296.948   4.1190 16.72046 5.759888 
1 1 1    0   13   25 o  225.051   2.2324  505.382   7.0692  554.348   15.323  463.445   13.124  235.101   3.2588  215.001   3.0520 20.10001 4.464826 
1 1 1    0   13   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13   27 o   68.500   1.2221   46.824   1.1776   49.849   2.5467   44.221   2.1903   70.546   1.8050   66.454   1.6480 4.092384 2.444165 
1 1 1    0   13   28 o  132.562   1.5861  175.812   2.9616  166.723   5.5572  186.182   6.3406  128.922   2.1553  136.202   2.3276 -7.280563 3.172244 
1 1 1    0   13   29 o   63.053   1.3211   39.853   1.1777   38.633   2.3132   41.119   2.3992   62.071   1.8634   64.035   1.8734 -1.964420 2.642279 
1 1 1    0   13   30 o   40.279   1.3735   16.290   0.7818   16.902   1.5575   15.673   1.5698   41.042   1.8975   39.515   1.9863 1.526516 2.746957 
1 1 1    0   13   31 o   43.216   1.3637   18.871   0.8241   20.383   1.5667   17.194   1.7388   45.070   1.7381   41.362   2.1019 3.708092 2.727449 
1 1 1    0   13   32 o  106.835   1.4525  114.778   2.1936  114.822   4.3162  114.733   4.4605  106.865   2.0194  106.804   2.0882 0.6143188E-01 2.904938 
1 1 1    0   13   33 o   46.792   1.5275   21.631   0.9931   17.022   1.7418   27.743   2.3101   41.112   2.1184   52.471   2.2013 -11.35915 3.055069 
1 1 1    0   13   34 o   66.319   1.3798   44.310   1.2916   44.449   2.6819   44.181   2.4914   66.402   2.0194   66.237   1.8807 0.1646423 2.759516 
1 1 1    0   13   35 o   61.708   1.4910   38.395   1.2973   36.164   2.4515   40.904   2.7556   59.827   2.0488   63.589   2.1667 -3.761654 2.981963 
1 1 1    0   13   36 o   56.962   1.3307   32.948   1.0636   36.087   2.0675   29.623   2.1903   59.815   1.7282   54.108   2.0240 5.706646 2.661458 
1 1 1    0   13   37 f   19.181   3.2657   4.0090   0.8664   3.0935   1.5268   5.2101   2.0029   16.727   4.4749   21.636   4.7576 -4.909380 6.531439 
1 1 1    0   13   38 o   19.265   3.2618   4.1157   0.8686   5.1548   1.9784   3.3024   1.5483   21.370   4.7533   17.159   4.4681 4.210566 6.523659 
1 1 1    0   13   39 o   23.268   2.8386   5.8814   0.9130   6.5372   1.9415   5.2992   1.7234   24.663   3.9360   21.873   4.0912 2.790657 5.677198 
1 1 1    0   13   40 o   11.290   3.4845   0.0150   1.0307   0.8387   1.6067  -1.4592   2.8754   11.238   4.5624   11.341   5.2680 -0.1039076 6.969010 
1 1 1    0   13   41 o   27.072   2.1455   7.7553   0.8181   7.5356   1.5452   8.0026   1.7388   26.736   2.8898   27.408   3.1720 -0.6718464 4.291006 
1 1 1    0   13   42 o   25.976   2.4699   7.3391   0.9020   7.0963   1.8924   7.5602   1.7234   25.425   3.7214   26.526   3.2485 -1.100386 4.939800 
1 1 1    0   13   43 o   18.426   4.3993   4.5985   1.3633   4.8753   2.1719   4.1318   3.6618   19.497   5.3922   17.356   6.9527 2.140177 8.798661 
1 1 1    0   14    0 f  286.983   3.5098  820.287   14.164  765.763   26.244  884.213   30.769  276.673   4.7428  297.292   5.1749 -20.61877 7.019519 
1 1 1    0   14    1 o  209.391   1.9129  438.630   5.6631  446.902   11.271  430.276   11.382  211.376   2.6661  207.406   2.7438 3.970474 3.825825 
1 1 1    0   14    2 o  390.765   3.8108  1533.14   18.797  1545.92   29.608  1510.93   51.477  393.093   3.7660  388.437   6.6262 4.655884 7.621662 
1 1 1    0   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14    4 o  228.171   2.0054  520.732   6.4688  521.358   13.142  520.126   12.740  228.305   2.8782  228.037   2.7933 0.2683258 4.010788 
1 1 1    0   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14    6 o  454.201   3.8055  2063.02   24.416  2009.70   47.198  2120.18   50.584  448.132   5.2661  460.270   5.4950 -12.13770 7.610962 
1 1 1    0   14    7 o  176.469   1.6850  310.903   4.1905  300.233   7.9196  322.895   8.8996  173.260   2.2855  179.678   2.4765 -6.417892 3.369951 
1 1 1    0   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14   11 o  364.104   6.2709  1327.29   45.665  1327.29   45.665  ?   ?   364.104   6.2709  ?   ?       ?      ? 
1 1 1    0   14   12 o  321.691   2.7358  1034.97   12.439  1013.09   24.284  1057.95   25.504  318.208   3.8158  325.173   3.9216 -6.964722 5.471622 
1 1 1    0   14   13 o  200.445   1.7801  400.116   5.0186  432.292   10.890  372.615   9.3082  207.884   2.6193  193.007   2.4114 14.87691 3.560254 
1 1 1    0   14   14 f  179.037   1.6760  320.665   4.2430  322.879   8.4265  318.419   8.5463  179.661   2.3451  178.414   2.3951 1.246490 3.352004 
1 1 1    0   14   15 f  111.263   1.2549  122.298   1.9518  144.034   4.4237  105.136   3.4929  120.001   1.8432  102.526   1.7034 17.47450 2.509768 
1 1 1    0   14   16 f  333.423   2.8676  1113.23   13.521  1128.96   27.206  1097.69   26.880  335.764   4.0513  331.081   4.0594 4.683105 5.735151 
1 1 1    0   14   17 o  228.201   2.1904  519.191   7.0427  571.548   15.090  473.367   13.207  238.941   3.1576  217.461   3.0365 21.48022 4.380749 
1 1 1    0   14   18 o   70.026   1.0762   49.132   1.0563   50.144   1.9753   47.969   2.2702   70.804   1.3949   69.249   1.6392 1.555679 2.152354 
1 1 1    0   14   19 o  135.748   1.5813  180.904   2.9758  153.677   5.1640  217.931   7.0226  123.929   2.0835  147.567   2.3795 -23.63783 3.162688 
1 1 1    0   14   20 o  108.181   1.3616  116.055   2.0647  132.093   4.6019  103.004   3.7448  114.897   2.0026  101.465   1.8454 13.43199 2.723185 
1 1 1    0   14   21 o  169.787   1.8984  286.974   4.5047  271.199   8.1469  306.484   10.076  164.610   2.4746  174.965   2.8795 -10.35443 3.796727 
1 1 1    0   14   22 o  145.324   1.6485  210.227   3.3712  237.487   7.2960  186.811   6.2669  154.031   2.3684  136.616   2.2936 17.41455 3.296926 
1 1 1    0   14   23 o   51.491   1.3259   26.511   0.9604   22.533   1.8401   30.855   2.0091   47.452   1.9389   55.530   1.8090 -8.078041 2.651803 
1 1 1    0   14   24 o   41.846   1.3695   17.039   0.7901   12.899   1.3517   22.862   1.9016   35.901   1.8825   47.792   1.9894 -11.89112 2.738929 
1 1 1    0   14   25 o   13.185   3.1380   1.5759   0.7099   2.0767   1.2534   0.9216   1.6374   14.243   4.1487   12.127   4.7091 2.116603 6.275954 
1 1 1    0   14   26 o   47.346   1.4364   22.084   0.9439   19.145   1.6466   26.032   2.2118   43.722   1.8830   50.971   2.1697 -7.249001 2.872887 
1 1 1    0   14   27 o  178.589   1.8737  317.134   4.6635  290.666   8.3036  351.043   10.638  170.220   2.4391  186.959   2.8451 -16.73895 3.747496 
1 1 1    0   14   28 o   40.848   1.2163   16.571   0.6970   19.455   1.5421   14.193   1.2718   44.060   1.7500   37.635   1.6896 6.424988 2.432601 
1 1 1    0   14   29 o  136.891   1.6327  188.093   3.1575  183.076   6.1102  193.459   6.5341  135.015   2.2628  138.767   2.3544 -3.751404 3.265459 
1 1 1    0   14   30 o  125.040   1.5986  156.980   2.7893  155.317   5.0811  159.003   6.1839  124.366   2.0428  125.715   2.4595 -1.349304 3.197211 
1 1 1    0   14   31 o   28.234   1.9222   8.0007   0.7642   7.1393   1.4285   8.9917   1.6435   26.610   2.6841   29.857   2.7523 -3.247046 3.844423 
1 1 1    0   14   32 o   86.578   1.3182   75.304   1.6110   82.425   3.3055   68.533   3.1427   90.578   1.8246   82.577   1.9029 8.001511 2.636327 
1 1 1    0   14   33 o   29.511   2.2424   8.8370   0.9340   8.2114   1.7818   9.5263   1.9630   28.421   3.1346   30.600   3.2075 -2.179205 4.484812 
1 1 1    0   14   34 o   36.760   1.7292   13.625   0.8888   10.706   1.6527   17.022   1.9231   32.499   2.5428   41.020   2.3440 -8.521580 3.458347 
1 1 1    0   14   35 o  126.638   1.7115  162.623   3.0614  172.702   6.3652  153.283   5.8982  130.397   2.4407  122.879   2.4000 7.517868 3.423028 
1 1 1    0   14   36 o   38.402   1.7526   14.898   0.9449   17.234   2.0828   12.958   1.7295   41.120   2.5326   35.684   2.4234 5.436211 3.505283 
1 1 1    0   14   37 o   57.897   1.5257   33.864   1.2397   37.091   2.7310   31.181   2.2702   60.362   2.2622   55.433   2.0477 4.929409 3.051329 
1 1 1    0   14   38 o   10.308   3.2421  -0.1579   0.8470  -0.1874   1.3148  -0.1044   2.3808   8.8074   3.8721   11.810   5.2011 -3.002246 6.484219 
1 1 1    0   14   39 o   30.156   2.1136   9.4008   0.8867   8.7183   1.5759   10.279   2.0275   29.022   2.7150   31.289   3.2400 -2.266695 4.227151 
1 1 1    0   14   40 f   11.924   3.4665   0.7181   0.9784   1.7940   1.9722  -0.3410   1.9415   13.573   5.1922   10.274   4.5944 3.299055 6.933053 
1 1 1    0   14   41 o   30.315   2.5477   10.046   1.0844   8.8289   2.1780   11.253   2.1596   28.304   3.8475   32.325   3.3405 -4.020466 5.095322 
1 1 1    0   14   42 o   58.086   1.5790   34.997   1.2969   35.823   2.6296   34.194   2.5590   58.757   2.2377   57.415   2.2285 1.342255 3.158078 
1 1 1    0   14   43 o   17.102   4.3361   3.7356   1.3639   4.3469   1.9907   2.4054   4.3315   18.490   5.1787   15.714   6.9563 2.775539 8.672266 
1 1 1    0   15    1 o  384.122   3.1742  1475.07   17.229  1417.86   33.399  1536.01   35.586  376.440   4.4361  391.805   4.5413 -15.36502 6.348441 
1 1 1    0   15    2 o  449.080   4.2423  2016.67   24.184  2010.86   38.157  2026.70   66.039  448.312   4.2557  449.848   7.3401 -1.535736 8.484566 
1 1 1    0   15    3 o  300.085   2.8990  913.443   11.375  958.085   18.850  845.512   28.683  309.490   3.0453  290.680   4.9338 18.81033 5.797966 
1 1 1    0   15    4 o  177.904   2.0381  307.509   4.3345  289.911   6.4020  344.402   13.422  170.260   1.8801  185.548   3.6167 -15.28859 4.076207 
1 1 1    0   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15    9 o  693.826   11.359   0.0000   0.0000  ?   ?   4831.55  157.624  ?   ?   693.826   11.359      ?      ? 
1 1 1    0   15   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15   11 o  220.740   2.3890  475.065   6.9547  432.236   11.154  545.989   18.472  207.878   2.6829  233.603   3.9537 -25.72507 4.778060 
1 1 1    0   15   12 o  152.418   1.5085  229.848   3.2029  208.011   5.6832  258.048   7.3390  144.214   1.9704  160.621   2.2846 -16.40695 3.016908 
1 1 1    0   15   13 o  407.112   3.5046  1644.69   19.963  1844.24   44.851  1484.62   35.976  429.138   5.2257  385.087   4.6712 44.05063 7.009144 
1 1 1    0   15   14 o   27.146   1.3489   7.8169   0.4760   10.727   0.9124   4.6418   0.9953   32.751   1.3929   21.541   2.3103 11.20951 2.697705 
1 1 1    0   15   15 o  199.219   2.0160  396.870   5.6457  393.154   10.586  401.117   12.098  198.228   2.6702  200.210   3.0212 -1.982285 4.032066 
1 1 1    0   15   16 o  127.703   1.4143  160.756   2.5153  189.020   5.8091  139.174   4.4360  137.454   2.1131  117.951   1.8804 19.50288 2.828652 
1 1 1    0   15   17 o  119.115   1.3931  142.031   2.3437  145.164   4.5926  138.765   4.7862  120.459   1.9063  117.771   2.0320 2.688232 2.786209 
1 1 1    0   15   18 o  120.269   1.4116  143.511   2.3824  126.148   4.3469  164.567   5.2715  112.289   1.9356  128.249   2.0552 -15.95998 2.823178 
1 1 1    0   15   19 o   98.497   1.2671   96.979   1.7561  112.604   3.6741   82.674   3.3638  106.092   1.7316   90.903   1.8502 15.18955 2.534113 
1 1 1    0   15   20 o  280.971   3.3829  805.260   12.906  882.167   22.988  706.811   29.427  296.685   3.8741  265.258   5.5468 31.42664 6.765769 
1 1 1    0   15   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15   22 o   85.203   1.6243   72.631   2.7679   72.631   2.7679  ?   ?    85.203   1.6243  ?   ?       ?      ? 
1 1 1    0   15   23 o  143.032   1.5762  204.377   3.1820  217.381   6.6877  192.574   6.0703  147.361   2.2692  138.704   2.1882 8.657593 3.152365 
1 1 1    0   15   24 o  154.107   1.6291  237.276   3.5428  253.649   7.4650  222.486   6.7430  159.152   2.3452  149.062   2.2618 10.08936 3.258210 
1 1 1    0   15   25 o   33.180   1.9969   10.431   0.8907   7.1823   1.4377   15.719   2.3409   26.769   2.6854   39.592   2.9562 -12.82317 3.993837 
1 1 1    0   15   26 f  129.185   1.6102  167.367   2.9390  157.999   5.8429  176.849   5.9136  125.539   2.3271  132.831   2.2260 -7.291901 3.220344 
1 1 1    0   15   27 o   89.921   1.2272   80.935   1.5442   80.244   2.8416   81.758   3.3823   89.514   1.5872   90.329   1.8722 -0.8151321 2.454475 
1 1 1    0   15   28 o   76.650   1.3239   58.810   1.4331   55.044   2.7556   62.890   2.9860   74.099   1.8594   79.201   1.8851 -5.102348 2.647791 
1 1 1    0   15   29 o   68.597   1.1950   46.809   1.1512   40.443   2.1135   54.424   2.5283   63.517   1.6638   73.676   1.7158 -10.15946 2.389976 
1 1 1    0   15   30 o   69.739   1.2264   48.689   1.2052   50.888   2.5651   46.740   2.2733   71.212   1.8010   68.266   1.6650 2.946342 2.452753 
1 1 1    0   15   31 f   34.451   1.7577   12.166   0.8288   13.713   1.5206   10.313   1.8217   36.940   2.0583   31.961   2.8498 4.978533 3.515410 
1 1 1    0   15   32 o   45.663   1.5411   21.398   0.9656   24.822   1.8094   17.480   2.0705   49.703   1.8202   41.623   2.4872 8.079453 3.082129 
1 1 1    0   15   33 o   77.149   1.3411   59.765   1.4601   55.640   2.7802   64.328   3.0751   74.359   1.8694   79.939   1.9234 -5.580048 2.682201 
1 1 1    0   15   34 o   58.389   1.5174   34.940   1.2264   40.526   2.3501   28.843   2.5651   63.416   1.8529   53.361   2.4036 10.05512 3.034848 
1 1 1    0   15   35 o   63.839   1.4700   41.128   1.3205   39.291   2.4668   43.245   2.8416   62.345   1.9784   65.333   2.1747 -2.988457 2.939942 
1 1 1    0   15   36 o   14.280   3.0480   1.9397   0.7870   3.6035   1.4684   0.0184   1.6957   18.171   4.1328   10.390   4.4812 7.780984 6.095995 
1 1 1    0   15   37 o   14.003   3.0450   2.0398   0.7090   3.0228   1.3763   0.9953   1.4623   16.557   4.1584   11.449   4.4493 5.108144 6.090020 
1 1 1    0   15   38 o   36.121   2.1521   13.604   1.0958   12.617   2.2180   14.567   2.1658   34.754   3.1910   37.489   2.8886 -2.734932 4.304212 
1 1 1    0   15   39 o   57.934   1.7653   34.189   1.4301   39.272   3.2317   30.155   2.5651   61.670   2.6202   54.197   2.3665 7.473019 3.530653 
1 1 1    0   15   40 o   22.909   2.9021   5.7699   0.8828   5.3545   1.5022   6.3621   2.1412   22.404   3.3525   23.413   4.7381 -1.009476 5.804244 
1 1 1    0   15   41 o   17.243   2.9896   3.5358   0.8087   5.1272   1.4623   1.5667   1.8094   21.775   3.3576   12.710   4.9473 9.064960 5.979114 
1 1 1    0   15   42 o   19.529   3.4391   4.6662   0.9452   4.6909   1.7971   4.6387   1.9937   19.753   4.6256   19.305   5.0905 0.4480305 6.878183 
1 1 1    0   15   43 o   12.183   3.8677   0.2984   1.3930  -0.0584   2.8140   0.6482   2.7587   11.876   5.4014   12.490   5.5373 -0.6137896 7.735445 
1 1 1    0   16    0 o  111.360   1.6066  124.330   2.5152  118.628   5.2746  129.528   4.8077  108.912   2.4215  113.807   2.1122 -4.894508 3.213266 
1 1 1    0   16    1 o  542.774   6.2776  2952.20   48.161  2952.04   94.538  2952.36   98.175  542.781   8.7086  542.767   9.0439 0.1385498E-01 12.55520 
1 1 1    0   16    2 o  208.632   2.2753  437.232   6.5564  450.616   11.778  420.427   14.789  212.256   2.7745  205.008   3.6068 7.247543 4.550502 
1 1 1    0   16    3 o  507.915   5.7851  2582.82   41.528  2660.43   85.380  2509.31   80.855  515.329   8.2840  500.501   8.0774 14.82788 11.57020 
1 1 1    0   16    4 o  597.771   9.7771  3582.32  116.890  3582.32  116.890  ?   ?   597.771   9.7771  ?   ?       ?      ? 
1 1 1    0   16    5 o  528.018   8.7337  2793.73   92.231  2793.73   92.231  ?   ?   528.018   8.7337  ?   ?       ?      ? 
1 1 1    0   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16    8 o  468.577   5.4464   0.0000   0.0000  ?   ?   2197.49   51.041  ?   ?   468.577   5.4464      ?      ? 
1 1 1    0   16    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   10 o  413.127   4.8556  1703.72   28.260  1825.29   60.531  1597.26   53.007  426.884   7.0898  399.371   6.6364 27.51337 9.711168 
1 1 1    0   16   11 o  244.920   2.1341  599.932   7.3903  618.424   15.010  581.996   14.558  248.637   3.0184  241.203   3.0178 7.433975 4.268275 
1 1 1    0   16   12 o  166.032   1.6674  274.181   3.8951  308.097   8.4511  245.185   7.2253  175.502   2.4077  156.563   2.3075 18.93835 3.334882 
1 1 1    0   16   13 o   27.573   1.4312   8.2181   0.4907   10.325   0.8448   5.2992   1.1704   32.131   1.3146   23.016   2.5427 9.115253 2.862426 
1 1 1    0   16   14 o  151.108   1.5818  224.322   3.3115  265.934   7.8182  193.748   5.7446  163.042   2.3976  139.173   2.0638 23.86954 3.163540 
1 1 1    0   16   15 o  200.790   1.8959  399.115   5.3251  459.104   12.012  351.338   9.5662  214.193   2.8039  187.386   2.5525 26.80652 3.791739 
1 1 1    0   16   16 o  254.367   2.3149  646.238   8.3004  681.332   17.649  615.078   15.670  260.861   3.3828  247.873   3.1609 12.98795 4.629766 
1 1 1    0   16   17 o   44.908   0.9558   20.234   0.6044   22.223   1.2012   18.220   1.2165   47.136   1.2741   42.680   1.4252 4.456802 1.911669 
1 1 1    0   16   18 o  142.339   1.5438  202.558   3.1047  210.327   6.4205  195.284   6.0119  144.978   2.2143  139.700   2.1517 5.278320 3.087553 
1 1 1    0   16   19 o  231.299   2.2626  535.230   7.3843  521.195   14.110  550.640   15.492  228.133   3.0924  234.465   3.3037 -6.331863 4.525222 
1 1 1    0   16   20 o   78.060   1.4618   60.066   1.5886   52.006   2.7986   70.647   3.6741   72.096   1.9409   84.023   2.1864 -11.92736 2.923559 
1 1 1    0   16   21 o  150.204   1.6259  225.801   3.4395  225.607   6.5341  226.016   7.2622  150.143   2.1760  150.265   2.4165 -0.1220703 3.251788 
1 1 1    0   16   22 o  147.436   1.5796  217.546   3.2883  236.651   6.7338  199.311   6.4266  153.765   2.1897  141.108   2.2772 12.65662 3.159148 
1 1 1    0   16   23 o  247.016   2.3903  611.028   8.3198  598.416   15.759  625.133   17.624  244.346   3.2248  249.685   3.5293 -5.338715 4.780690 
1 1 1    0   16   24 o   17.431   2.5852   3.1705   0.6892   0.6728   1.3455   5.7938   1.4131   10.820   4.2539   24.042   2.9389 -13.22175 5.170352 
1 1 1    0   16   25 o   61.026   2.3156   37.316   2.8262   37.316   2.8262  ?   ?    61.026   2.3156  ?   ?       ?      ? 
1 1 1    0   16   26 o  212.022   2.1505  451.601   6.4448  474.009   13.056  429.757   12.727  217.228   3.0051  206.817   3.0769 10.41074 4.300984 
1 1 1    0   16   27 o   56.337   1.2445   31.461   0.9673   29.242   1.6804   34.471   2.2794   54.034   1.5549   58.640   1.9436 -4.606422 2.489020 
1 1 1    0   16   28 o   16.896   2.6454   3.0014   0.6158   3.2072   1.2134   2.7894   1.2503   17.508   3.5890   16.284   3.8873 1.223438 5.290715 
1 1 1    0   16   29 o   96.462   1.3568   93.150   1.8470   86.799   3.5174  100.172   3.8891   93.012   1.8908   99.911   1.9463 -6.898430 2.713564 
1 1 1    0   16   30 o   36.473   1.5099   13.168   0.7661   10.092   1.3640   17.111   1.7480   31.685   2.1524   41.261   2.1182 -9.576799 3.019843 
1 1 1    0   16   31 o   62.271   1.1870   39.054   1.0350   40.821   1.9476   37.051   2.2088   63.798   1.5264   60.744   1.8181 3.054008 2.373918 
1 1 1    0   16   32 o   97.082   1.4342   95.020   1.9634  101.195   3.8738   88.673   3.9813  100.315   1.9308   93.850   2.1211 6.465240 2.868302 
1 1 1    0   16   33 o   41.180   1.6924   16.806   0.9431   15.243   1.5698   19.157   2.3624   38.893   2.0181   43.467   2.7174 -4.573425 3.384826 
1 1 1    0   16   34 o   24.860   2.6509   6.7145   0.8555   9.4187   1.7234   4.0489   1.6988   30.407   2.8339   19.314   4.4808 11.09257 5.301744 
1 1 1    0   16   35 o   35.353   1.7221   13.075   0.8247   16.100   1.5636   9.6983   1.7449   39.910   1.9589   30.796   2.8330 9.114029 3.444292 
1 1 1    0   16   36 o   47.842   1.6485   23.248   1.1085   22.591   2.0675   24.008   2.3900   47.163   2.1918   48.521   2.4629 -1.357811 3.296924 
1 1 1    0   16   37 o   28.646   2.3073   8.7801   0.8827   7.0318   1.9968   10.165   1.5821   25.787   3.8718   31.504   2.5109 -5.717709 4.614661 
1 1 1    0   16   38 o   44.748   2.0219   21.940   1.1606   27.353   2.0644   14.988   2.6511   51.833   1.9914   37.664   3.5195 14.16916 4.043825 
1 1 1    0   16   39 o   23.227   2.3219   5.6938   0.7603   5.1579   1.5114   6.2362   1.5299   22.074   3.4235   24.380   3.1375 -2.306061 4.643702 
1 1 1    0   16   40 o   23.330   3.3636   6.4191   1.0802   7.9227   2.0582   4.7585   2.2733   26.982   3.8140   19.677   5.5416 7.305637 6.727243 
1 1 1    0   16   41 o   29.395   2.6839   9.5126   1.1128   10.537   2.2886   8.5432   2.1658   31.008   3.6904   27.781   3.8979 3.227465 5.367740 
1 1 1    0   16   42 o   53.385   1.8581   29.946   1.3980   33.562   2.9768   26.745   2.6358   56.400   2.6390   50.370   2.6164 6.030136 3.716163 
1 1 1    0   17    1 o  172.036   1.5961  295.634   3.8788  314.397   8.0456  278.166   7.4895  177.301   2.2689  166.772   2.2454 10.52841 3.192168 
1 1 1    0   17    2 o  184.222   2.1087  335.328   5.2235  317.580   8.6907  362.066   13.093  178.194   2.4385  190.250   3.4410 -12.05655 4.217430 
1 1 1    0   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17    9 o  357.817   3.0584  1280.51   15.465  1254.13   30.112  1308.37   31.795  354.033   4.2527  361.601   4.3965 -7.567749 6.116699 
1 1 1    0   17   10 o  272.321   2.5071  738.895   9.5813  700.753   17.627  784.315   20.991  264.661   3.3301  279.980   3.7486 -15.31949 5.014194 
1 1 1    0   17   11 o   95.318   1.1962   90.503   1.6048   97.533   3.4652   84.440   2.9891   98.751   1.7545   91.885   1.6265 6.866020 2.392457 
1 1 1    0   17   12 o   77.633   1.0504   59.088   1.1325   73.528   2.6542   48.341   1.9753   85.743   1.5478   69.524   1.4206 16.21913 2.100875 
1 1 1    0   17   13 o  326.393   2.8830  1060.06   13.200  1155.58   29.141  980.956   24.131  339.736   4.2888  313.051   3.8541 26.68460 5.766070 
1 1 1    0   17   14 f  110.957   1.2222  121.459   1.8784  109.302   3.2747  137.813   4.4052  104.537   1.5663  117.377   1.8765 -12.84001 2.444320 
1 1 1    0   17   15 o  132.837   1.3911  175.880   2.6032  190.163   5.5818  163.396   4.8783  137.870   2.0243  127.803   1.9085 10.06778 2.782140 
1 1 1    0   17   16 o   94.904   1.2187   89.363   1.6230  101.886   3.5912   79.036   2.9614  100.920   1.7792   88.888   1.6658 12.03194 2.437314 
1 1 1    0   17   17 o   97.651   1.2428   95.346   1.7154   92.645   3.3454   98.187   3.5205   96.234   1.7382   99.069   1.7768 -2.835602 2.485604 
1 1 1    0   17   18 o   83.727   1.2175   70.233   1.4342   71.946   2.7341   68.343   3.0167   84.805   1.6120   82.650   1.8250 2.155396 2.434965 
1 1 1    0   17   19 o   75.048   1.5443   57.580   1.5333   62.660   2.6173   50.396   3.7018   79.142   1.6536   70.954   2.6085 8.187347 3.088503 
1 1 1    0   17   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17   21 o  130.648   2.0022  170.812   5.2316  170.812   5.2316  ?   ?   130.648   2.0022  ?   ?       ?      ? 
1 1 1    0   17   22 o  211.688   2.0917  449.031   6.2556  454.567   12.251  443.255   12.783  213.031   2.8754  210.344   3.0385 2.687164 4.183361 
1 1 1    0   17   23 o   10.949   3.1140   0.5430   0.7310   0.6881   1.3087   0.3594   1.6558   10.747   4.2025   11.151   4.5965 -0.4032936 6.228073 
1 1 1    0   17   24 f   89.018   1.3262   78.737   1.6502   72.852   2.9737   86.074   3.7079   85.315   1.7428   92.721   1.9995 -7.405838 2.652413 
1 1 1    0   17   25 o  117.516   1.4661  138.122   2.4327  128.136   4.6725  148.967   5.0749  113.094   2.0658  121.939   2.0809 -8.845207 2.932185 
1 1 1    0   17   26 o   52.717   1.2334   27.934   0.8907   28.527   1.5667   27.153   2.0644   53.380   1.4675   52.054   1.9829 1.325207 2.466888 
1 1 1    0   17   27 o  151.101   1.8104  229.447   3.8641  232.562   7.5540  226.185   7.9104  152.172   2.4821  150.029   2.6363 2.142303 3.620867 
1 1 1    0   17   28 o   53.179   1.3526   29.131   0.9598   32.883   1.6865   24.177   2.2272   57.292   1.4719   49.065   2.2696 8.226768 2.705104 
1 1 1    0   17   29 o   36.711   1.7860   13.370   0.9076   9.6307   1.6159   18.162   2.0705   30.930   2.6121   42.493   2.4363 -11.56288 3.571976 
1 1 1    0   17   30 o  101.786   1.4660  104.703   2.0923  114.914   4.0581   93.834   4.3192  106.979   1.8967   96.593   2.2358 10.38582 2.931934 
1 1 1    0   17   31 o  111.946   1.5256  125.908   2.4061  122.226   4.5435  130.053   5.1149  110.239   2.0607  113.652   2.2502 -3.412720 3.051258 
1 1 1    0   17   32 o   13.777   3.1486   1.6626   0.7344   0.4762   1.2780   3.2655   1.7265   10.086   4.0794   17.468   4.7973 -7.382160 6.297240 
1 1 1    0   17   33 o   22.621   2.5663   5.4441   0.7764   6.6816   1.5053   4.1257   1.6036   25.630   2.9366   19.612   4.2095 6.017433 5.132625 
1 1 1    0   17   34 o   49.365   1.4301   24.370   0.9835   22.238   1.7480   27.113   2.2487   46.958   1.8612   51.772   2.1717 -4.813587 2.860162 
1 1 1    0   17   35 o   62.949   1.6151   40.187   1.4354   39.266   2.7617   41.183   2.9891   62.225   2.2191   63.673   2.3472 -1.448174 3.230147 
1 1 1    0   17   36 o   39.792   1.5422   16.087   0.8677   15.683   1.7172   16.500   1.7541   39.286   2.1856   40.299   2.1764 -1.013199 3.084373 
1 1 1    0   17   37 o   48.579   1.5798   24.073   1.0517   24.054   1.8401   24.100   2.4545   48.693   1.8895   48.465   2.5323 0.2280464 3.159523 
1 1 1    0   17   38 o   9.9221   3.0176  -0.2773   0.8245  -1.6712   1.7756   0.9308   1.5391   8.4818   3.9954   11.362   4.5233 -2.880570 6.035238 
1 1 1    0   17   39 o   33.630   2.4561   12.111   1.1489   12.881   2.1412   11.219   2.4791   35.021   3.0570   32.238   3.8450 2.782864 4.912114 
1 1 1    0   17   40 o   14.753   3.3371   2.4840   0.7820   2.0644   1.4316   2.9891   1.7234   13.587   4.5107   15.920   4.9191 -2.333046 6.674115 
1 1 1    0   17   41 o   30.892   2.3364   10.200   0.9724   9.9533   1.6466   10.555   2.3747   30.808   2.6723   30.975   3.8332 -0.1672001 4.672736 
1 1 1    0   17   42 o   21.957   3.0231   5.7217   0.9075   7.4250   1.7848   3.9598   1.8463   26.057   3.4249   17.858   4.9827 8.199268 6.046257 
1 1 1    0   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18    5 o  483.974   4.9360  2355.45   32.596  2411.44   56.955  2280.53   76.216  490.830   5.8019  477.118   7.9871 13.71152 9.872007 
1 1 1    0   18    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18    7 o  497.292   8.1552  2477.97   81.110  2477.97   81.110  ?   ?   497.292   8.1552  ?   ?       ?      ? 
1 1 1    0   18    8 o  232.817   2.1661  541.444   7.1103  525.831   13.495  558.830   15.028  229.277   2.9430  236.356   3.1791 -7.079147 4.332237 
1 1 1    0   18    9 f  391.626   3.3067  1531.95   18.246  1475.42   34.403  1595.79   38.848  383.963   4.4800  399.290   4.8647 -15.32761 6.613314 
1 1 1    0   18   10 o  117.088   1.3224  136.010   2.1653  124.616   3.9014  150.221   4.8660  111.623   1.7476  122.553   1.9853 -10.92984 2.644883 
1 1 1    0   18   11 o  102.423   1.1473  103.633   1.6436   87.128   2.9522  124.364   3.7079   93.336   1.5815  111.510   1.6626 -18.17402 2.294624 
1 1 1    0   18   12 o  371.445   3.1193  1380.52   16.377  1438.39   33.623  1325.56   31.927  379.027   4.4354  363.862   4.3873 15.16425 6.238692 
1 1 1    0   18   13 o  169.061   1.6375  286.022   3.9109  267.497   7.7322  304.982   7.9135  163.519   2.3643  174.604   2.2661 -11.08449 3.274953 
1 1 1    0   18   14 o   61.563   1.0283   34.966   0.8328   22.727   1.2964   56.952   2.3286   47.668   1.3598   75.458   1.5430 -27.78954 2.056645 
1 1 1    0   18   15 o  274.432   2.5316  752.199   9.7701  722.346   18.208  786.766   21.083  268.593   3.3895  280.272   3.7612 -11.67935 5.063106 
1 1 1    0   18   16 o  202.745   1.9280  411.183   5.5150  405.243   10.565  417.672   11.538  201.221   2.6251  204.270   2.8243 -3.048889 3.855906 
1 1 1    0   18   17 o  137.213   1.5345  185.903   2.9065  169.537   5.0350  208.251   6.8751  130.173   1.9340  144.252   2.3830 -14.07948 3.069042 
1 1 1    0   18   18 f   85.928   1.1765   73.685   1.4257   82.262   3.0013   65.925   2.7156   90.680   1.6549   81.177   1.6727 9.502518 2.352989 
1 1 1    0   18   19 o  218.162   2.8190  474.847   8.0864  467.214   13.197  486.924   20.880  216.009   3.0548  220.315   4.7388 -4.305603 5.638053 
1 1 1    0   18   20 o  100.202   1.3502  100.778   1.8954  104.737   3.5635   96.279   4.0489  102.315   1.7414   98.088   2.0639 4.227654 2.700432 
1 1 1    0   18   21 o  104.930   1.3709  109.820   1.9965  107.010   3.5635  113.400   4.5404  103.417   1.7229  106.444   2.1328 -3.026955 2.741735 
1 1 1    0   18   22 o  107.806   1.3796  116.056   2.0905  112.395   3.8922  120.302   4.5158  105.979   1.8363  109.633   2.0595 -3.654442 2.759300 
1 1 1    0   18   23 o  113.155   1.4713  128.079   2.3422  126.357   4.4052  130.035   5.0012  112.351   1.9605  113.960   2.1943 -1.608322 2.942516 
1 1 1    0   18   24 o   55.854   1.5638   30.191   1.1546   26.474   1.8432   36.422   3.0904   51.425   1.7921   60.283   2.5633 -8.857780 3.127617 
1 1 1    0   18   25 o   38.624   1.3563   14.827   0.7317   11.566   1.3394   18.755   1.6128   33.977   1.9710   43.271   1.8636 -9.293228 2.712548 
1 1 1    0   18   26 o  106.931   1.8875  114.582   4.0366  114.582   4.0366  ?   ?   106.931   1.8875  ?   ?       ?      ? 
1 1 1    0   18   27 o   95.400   1.4183   90.641   1.8880   84.766   3.3884   98.034   4.2639   91.955   1.8424   98.845   2.1569 -6.890106 2.836665 
1 1 1    0   18   28 o   62.877   1.2928   39.960   1.1335   43.496   2.1412   35.982   2.4084   65.875   1.6252   59.879   2.0111 5.996574 2.585686 
1 1 1    0   18   29 o  118.593   1.5636  140.655   2.5851  134.252   4.6479  148.678   5.8245  115.621   2.0100  121.566   2.3956 -5.945007 3.127142 
1 1 1    0   18   30 o   32.706   2.0611   11.810   0.8237   15.219   1.4223   7.1209   1.9569   38.936   1.8265   26.476   3.6955 12.45975 4.122262 
1 1 1    0   18   31 o   80.087   1.3712   64.858   1.5369   70.017   2.9307   59.170   3.2317   83.493   1.7550   76.680   2.1073 6.813354 2.742413 
1 1 1    0   18   32 o   25.226   2.6453   7.2439   0.8030   9.6369   1.4193   4.1257   1.8493   30.902   2.2964   19.550   4.7662 11.35135 5.290578 
1 1 1    0   18   33 o   49.564   1.5174   24.769   1.0610   27.497   2.2149   22.260   2.0367   52.185   2.1222   46.942   2.1694 5.242622 3.034789 
1 1 1    0   18   34 o   28.890   2.2691   8.6160   0.9203   9.4464   1.7971   7.7445   1.8862   30.382   2.9575   27.399   3.4422 2.983379 4.538237 
1 1 1    0   18   35 o   56.782   1.4578   32.449   1.1497   30.818   2.0429   34.548   2.6296   55.230   1.8494   58.333   2.2540 -3.102230 2.915614 
1 1 1    0   18   36 o   38.620   1.6672   15.066   0.9000   11.919   1.6404   18.890   1.9937   34.181   2.3997   43.059   2.3151 -8.878433 3.334389 
1 1 1    0   18   37 o   13.453   3.6580   1.5854   0.9818   1.5974   1.9231   1.5729   2.0060   13.411   5.1280   13.494   5.2180 -0.8249664E-01 7.316066 
1 1 1    0   18   38 f   44.310   1.6901   20.351   1.0443   23.728   2.0613   16.884   2.1166   48.187   2.1388   40.433   2.6174 7.754459 3.380178 
1 1 1    0   18   39 o   45.620   1.7330   21.190   1.0994   18.248   1.9292   25.089   2.5559   42.091   2.2917   49.149   2.6001 -7.058479 3.465933 
1 1 1    0   18   40 o   29.202   2.4340   9.2002   0.9942   9.1853   2.1627   9.2129   1.8401   28.994   3.7295   29.410   3.1285 -0.4153728 4.867906 
1 1 1    0   18   41 o   22.545   3.1839   6.0250   0.9698   6.9396   1.7603   4.9029   2.1596   25.264   3.4838   19.825   5.3304 5.438465 6.367864 
1 1 1    0   18   42 o   17.169   3.2602   3.4906   0.7998   2.5436   1.3885   4.7770   1.8862   14.610   4.3958   19.729   4.8158 -5.118977 6.520349 
1 1 1    0   19    1 o  354.760   2.9778  1258.04   14.927  1311.49   30.852  1207.93   28.917  362.052   4.2607  347.468   4.1611 14.58426 5.955517 
1 1 1    0   19    2 o  343.573   3.3214  1202.81   14.821  1277.09   24.490  1088.95   37.540  357.305   3.4270  329.841   5.6906 27.46448 6.642855 
1 1 1    0   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    6 o   91.293   1.2499   85.358   1.4978   93.152   2.5344   74.097   3.6618   96.513   1.3130   86.073   2.1272 10.43954 2.499744 
1 1 1    0   19    7 o  511.055   5.1947  2600.67   35.267  2695.64   89.555  2538.98   58.177  518.520   8.6356  503.589   5.7763 14.93124 10.38939 
1 1 1    0   19    8 o  246.849   3.2879  609.610   16.232  609.610   16.232  ?   ?   246.849   3.2879  ?   ?       ?      ? 
1 1 1    0   19    9 o   98.363   1.5725   96.765   3.0935   96.765   3.0935  ?   ?    98.363   1.5725  ?   ?       ?      ? 
1 1 1    0   19   10 o  245.482   2.2244  602.271   7.7121  580.125   14.847  626.208   16.048  240.795   3.0829  250.170   3.2074 -9.375732 4.448820 
1 1 1    0   19   11 o  392.653   3.3552  1543.84   18.630  1515.78   36.981  1572.32   37.543  389.057   4.7526  396.249   4.7373 -7.191833 6.710379 
1 1 1    0   19   12 o   37.756   1.0082   14.135   0.5341   12.362   0.9738   16.288   1.1827   35.157   1.3850   40.355   1.4654 -5.198132 2.016317 
1 1 1    0   19   13 o  151.676   1.5603  226.078   3.2749  196.900   5.6678  266.010   7.7568  140.295   2.0200  163.056   2.3786 -22.76140 3.120553 
1 1 1    0   19   14 o  252.543   2.3928  638.600   8.5337  639.409   16.561  637.741   17.606  252.718   3.2766  252.368   3.4881 0.3494720 4.785695 
1 1 1    0   19   15 o   53.839   1.0360   29.138   0.7826   33.549   1.5729   24.770   1.5575   57.915   1.3579   49.762   1.5650 8.153656 2.071952 
1 1 1    0   19   16 o   69.030   1.0468   47.613   1.0086   60.116   2.1596   36.658   1.8924   77.524   1.3929   60.536   1.5630 16.98832 2.093562 
1 1 1    0   19   17 o  264.921   2.5064  698.508   9.3069  644.477   16.945  764.341   20.647  253.658   3.3402  276.184   3.7379 -22.52612 5.012824 
1 1 1    0   19   18 o   94.732   2.5294   89.825   4.7923   89.825   4.7923  ?   ?    94.732   2.5294  ?   ?       ?      ? 
1 1 1    0   19   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19   20 o  108.020   1.3275  116.065   2.0171  131.466   4.3807  102.921   3.7386  114.621   1.9109  101.419   1.8432 13.20196 2.654977 
1 1 1    0   19   21 o   73.013   1.2323   53.355   1.2506   53.480   2.2610   53.201   2.7986   73.113   1.5462   72.913   1.9191 0.2005997 2.464534 
1 1 1    0   19   22 o   82.283   1.2595   67.951   1.4598   73.691   2.8846   62.070   2.9553   85.815   1.6807   78.752   1.8763 7.063293 2.519005 
1 1 1    0   19   23 o  114.044   2.3341   0.0000   0.0000  ?   ?   130.268   5.3238  ?   ?   114.044   2.3341      ?      ? 
1 1 1    0   19   24 o   33.616   3.4223   11.354   2.3009   11.354   2.3009  ?   ?    33.616   3.4223  ?   ?       ?      ? 
1 1 1    0   19   25 o   27.306   1.6575   7.8683   0.5915   9.8212   1.0691   5.4497   1.3240   31.315   1.7069   23.296   2.8417 8.018961 3.314951 
1 1 1    0   19   26 o  105.179   1.3919  111.031   2.0671  115.897   4.0827  106.039   4.1871  107.526   1.8985  102.833   2.0359 4.693169 2.783709 
1 1 1    0   19   27 o  132.069   1.5755  175.217   2.9398  182.326   5.8399  168.011   5.9197  134.782   2.1664  129.356   2.2882 5.426620 3.151031 
1 1 1    0   19   28 o   32.986   1.6771   10.661   0.7190   9.8027   1.1366   12.137   1.9569   31.261   1.8180   34.710   2.8188 -3.449299 3.354228 
1 1 1    0   19   29 o   45.701   1.4771   20.724   0.9330   18.924   1.6220   23.163   2.1965   43.416   1.8680   47.987   2.2886 -4.570568 2.954197 
1 1 1    0   19   30 o   49.097   1.3881   24.468   0.9499   27.992   1.8432   20.721   1.9599   52.807   1.7452   45.388   2.1591 7.419216 2.776235 
1 1 1    0   19   31 o   73.524   1.3414   54.410   1.3750   55.001   2.5160   53.699   3.0321   74.004   1.6999   73.045   2.0755 0.9582825 2.682760 
1 1 1    0   19   32 o   18.454   2.9076   3.5823   0.7312   2.8846   1.2964   4.4851   1.6773   16.423   3.9823   20.485   4.2377 -4.061945 5.815227 
1 1 1    0   19   33 o   37.597   1.8424   14.523   0.9445   15.557   1.6804   13.197   2.1565   39.236   2.1414   35.959   2.9986 3.277081 3.684748 
1 1 1    0   19   34 o   59.339   1.6549   36.423   1.3029   39.365   2.2303   32.290   3.1334   62.463   1.7853   56.216   2.7870 6.247215 3.309750 
1 1 1    0   19   35 o   35.314   1.8082   12.724   0.9004   12.859   1.8893   12.601   1.7203   35.463   2.6637   35.166   2.4460 0.2968216 3.616416 
1 1 1    0   19   36 o   13.529   3.5379   1.4811   0.8565   2.0982   1.2134   0.0000   2.9123   13.907   4.0922   13.151   5.7724 0.7560873 7.075726 
1 1 1    0   19   37 o   40.497   1.6685   16.883   0.9457   17.987   1.7940   15.652   1.9999   41.992   2.1362   39.003   2.5637 2.988464 3.337070 
1 1 1    0   19   38 o   24.612   2.8128   6.6137   0.9469   5.5572   1.8770   7.6892   1.9108   22.287   4.3667   26.936   3.5468 -4.649582 5.625666 
1 1 1    0   19   39 o   11.349   3.3297   0.3279   0.8178  -0.8448   1.2687   2.4545   2.3009   7.6196   3.5239   15.078   5.6507 -7.458179 6.659418 
1 1 1    0   19   40 o   23.810   2.4200   6.0543   0.8034   4.8169   1.4316   7.6370   1.8309   21.094   3.3932   26.526   3.4512 -5.431747 4.839911 
1 1 1    0   19   41 o   26.995   2.7988   8.1607   1.0416   8.1162   1.8555   8.2176   2.3747   27.295   3.3990   26.696   4.4476 0.5991764 5.597694 
1 1 1    0   19   42 o   25.628   2.9749   7.9161   0.9859   5.0688   2.0582   10.534   1.8924   20.008   5.1216   31.247   3.0280 -11.23890 5.949793 
1 1 1    0   20    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    3 o  325.109   3.0972  1072.00   13.244  1126.20   22.118  991.103   33.009  335.533   3.2960  314.685   5.2447 20.84805 6.194400 
1 1 1    0   20    4 o  567.150   5.3595  3250.24   38.804  3331.37   62.147  3115.37  103.311  576.911   5.3861  557.388   9.2674 19.52344 10.71896 
1 1 1    0   20    5 o  166.555   2.0643  274.240   4.6368  259.765   7.7506  295.793   11.542  161.156   2.4047  171.953   3.3560 -10.79689 4.128597 
1 1 1    0   20    6 o  400.786   3.8619  1608.15   19.974  1608.23   32.075  1608.01   52.946  400.905   4.0003  400.667   6.6072 0.2386475 7.723837 
1 1 1    0   20    7 o  216.234   2.0052  467.846   6.1283  490.466   12.343  445.541   12.171  221.427   2.7872  211.040   2.8836 10.38698 4.010472 
1 1 1    0   20    8 o  480.546   4.0306  2312.96   27.380  2309.52   53.831  2316.51   55.723  480.196   5.6051  480.896   5.7937 -0.6994324 8.061222 
1 1 1    0   20    9 o  231.313   2.1359  535.390   6.9824  538.116   13.704  532.558   14.236  231.916   2.9546  230.710   3.0852 1.205734 4.271732 
1 1 1    0   20   10 o  329.081   2.8519  1082.08   13.227  1043.91   25.009  1124.94   28.078  322.945   3.8720  335.217   4.1880 -12.27237 5.703722 
1 1 1    0   20   11 o  176.125   1.7267  310.365   4.2993  308.152   8.7122  312.521   8.4879  175.504   2.4821  176.746   2.4012 -1.242111 3.453434 
1 1 1    0   20   12 o  213.835   2.0464  457.740   6.1787  462.240   12.008  452.969   12.727  214.923   2.7937  212.747   2.9912 2.177063 4.092884 
1 1 1    0   20   13 o  123.095   1.4035  151.425   2.4403  162.859   5.0473  140.722   4.7247  127.590   1.9779  118.601   1.9919 8.988319 2.807088 
1 1 1    0   20   14 o   49.388   1.0302   24.119   0.7088   18.423   1.2780   31.212   1.5913   42.916   1.4889   55.861   1.4243 -12.94444 2.060472 
1 1 1    0   20   15 o  244.824   2.3229  600.272   8.0414  606.185   15.987  594.287   16.180  246.041   3.2488  243.607   3.3210 2.433960 4.645795 
1 1 1    0   20   16 o  204.951   2.0088  420.422   5.8192  426.034   11.910  415.061   11.379  206.284   2.8868  203.617   2.7941 2.666290 4.017584 
1 1 1    0   20   17 o   8.1279   2.4372  -0.3269   0.5333  -1.3425   1.1489   0.5530   0.9953   6.7986   3.2059   9.4573   3.6717 -2.658729 4.874342 
1 1 1    0   20   18 o  115.598   1.6708  134.093   2.7201  142.593   5.3084  125.159   5.5787  119.371   2.2235  111.826   2.4944 7.545074 3.341549 
1 1 1    0   20   19 o  170.434   1.7948  290.383   4.3183  279.128   8.2667  302.693   9.0409  166.985   2.4753  173.882   2.5997 -6.896835 3.589651 
1 1 1    0   20   20 o  131.827   1.5654  172.033   2.8533  158.933   4.9766  189.637   6.6877  126.022   1.9745  137.632   2.4296 -11.60994 3.130738 
1 1 1    0   20   21 o  195.206   2.0088  381.903   5.5411  392.125   10.949  371.429   11.219  197.860   2.7668  192.551   2.9132 5.309280 4.017695 
1 1 1    0   20   22 o   96.194   1.7948   92.612   3.4529   92.612   3.4529  ?   ?    96.194   1.7948  ?   ?       ?      ? 
1 1 1    0   20   23 o  114.340   1.6630  131.175   2.6811  136.148   5.2101  125.903   5.5235  116.587   2.2344  112.094   2.4638 4.492226 3.326078 
1 1 1    0   20   24 o   31.598   1.4952   10.060   0.6476   13.968   1.4008   6.7000   1.2042   37.344   1.8756   25.852   2.3291 11.49193 2.990399 
1 1 1    0   20   25 o   34.787   1.6167   12.040   0.7800   11.317   1.3763   12.985   1.8002   33.602   2.0479   35.972   2.5022 -2.370461 3.233408 
1 1 1    0   20   26 o   80.370   1.2389   64.911   1.4025   69.347   2.7464   60.282   2.8662   83.194   1.6506   77.547   1.8480 5.647263 2.477824 
1 1 1    0   20   27 o   69.330   1.3528   48.108   1.3185   46.556   2.4576   49.905   2.8447   68.138   1.8034   70.521   2.0169 -2.383408 2.705569 
1 1 1    0   20   28 f   43.474   1.4413   18.961   0.8827   18.644   1.6712   19.317   1.8708   43.098   1.9388   43.851   2.1332 -0.7533684 2.882626 
1 1 1    0   20   29 o   43.966   1.4618   19.373   0.9061   18.260   1.7111   20.625   1.9261   42.634   2.0068   45.298   2.1261 -2.664658 2.923558 
1 1 1    0   20   30 o   25.900   2.1793   6.5685   0.7709   5.2808   1.2841   8.5033   1.9292   22.858   2.8089   28.943   3.3328 -6.084974 4.358640 
1 1 1    0   20   31 o   60.011   1.3792   36.162   1.1614   35.279   2.1504   37.199   2.5252   59.240   1.8150   60.782   2.0773 -1.541386 2.758468 
1 1 1    0   20   32 o   43.222   1.6891   18.607   1.0119   16.472   1.7633   21.482   2.3747   40.396   2.1825   46.048   2.5785 -5.651627 3.378165 
1 1 1    0   20   33 o   54.079   1.4459   29.754   1.0903   32.198   2.0552   26.994   2.3224   56.518   1.8182   51.641   2.2486 4.876801 2.891731 
1 1 1    0   20   34 o   40.619   1.8086   16.788   1.0380   15.974   2.0091   17.658   2.1473   39.608   2.5362   41.630   2.5791 -2.022064 3.617165 
1 1 1    0   20   35 o   32.634   2.0808   10.921   0.8864   10.801   1.4408   11.111   2.3040   32.602   2.2096   32.666   3.5266 -0.6398773E-01 4.161692 
1 1 1    0   20   36 o   34.492   2.0429   12.257   0.9907   14.395   2.0982   10.343   1.8770   37.366   2.8076   31.618   2.9683 5.748390 4.085718 
1 1 1    0   20   37 o   35.148   2.2185   13.061   1.0734   9.3911   2.0828   16.964   2.2149   29.809   3.4936   40.487   2.7353 -10.67812 4.436996 
1 1 1    0   20   38 o   29.958   2.2501   9.3433   0.8862   9.0040   1.4438   9.8826   2.2948   29.562   2.4420   30.354   3.7801 -0.7917576 4.500267 
1 1 1    0   20   39 o   23.287   3.0175   6.3373   0.9423   8.9672   1.8739   3.6772   1.8954   29.040   3.2265   17.534   5.1001 11.50609 6.035007 
1 1 1    0   20   40 o   31.341   2.9202   11.587   1.1363   15.262   2.1228   7.3544   2.4453   38.039   2.7902   24.643   5.1308 13.39621 5.840455 
1 1 1    0   20   41 o   29.601   2.3986   9.5541   1.0024   9.4003   1.9323   9.7198   2.0828   29.432   3.2826   29.770   3.4982 -0.3379097 4.797176 
1 1 1    0   20   42 o   33.881   3.4372   13.905   1.6385   11.981   3.0720   16.103   3.5113   31.329   4.9028   36.434   4.8187 -5.104525 6.874400 
1 1 1    0   21    1 o  250.273   2.5810  624.238   8.1930  617.680   12.884  635.692   22.502  248.503   2.5923  252.044   4.4640 -3.540237 5.162099 
1 1 1    0   21    2 o  490.226   4.6789  2428.23   29.320  2491.20   47.032  2323.99   77.854  498.925   4.7134  481.526   8.0841 17.39877 9.357759 
1 1 1    0   21    3 o  234.037   2.5203  547.677   7.4391  546.859   11.671  549.117   20.518  233.823   2.4956  234.250   4.3795 -0.4266052 5.040616 
1 1 1    0   21    4 o  208.189   2.3127  435.261   6.6074  445.587   11.674  421.794   15.225  211.058   2.7655  205.321   3.7076 5.736740 4.625369 
1 1 1    0   21    5 o  363.147   3.5604  1346.65   16.944  1445.79   28.419  1200.25   41.960  380.121   3.7382  346.172   6.0606 33.94870 7.120743 
1 1 1    0   21    6 o  313.480   3.0644  990.003   12.506  1011.49   20.423  956.061   32.259  317.961   3.2115  309.000   5.2199 8.961090 6.128728 
1 1 1    0   21    7 o  378.300   3.7231  1416.82   17.398  1378.83   26.591  1488.73   50.319  371.198   3.5818  385.402   6.5282 -14.20398 7.446216 
1 1 1    0   21    8 o   79.555   1.0260   63.109   1.1480   60.288   2.1381   66.380   2.4791   77.641   1.3769   81.468   1.5215 -3.827225 2.052052 
1 1 1    0   21    9 o  273.609   2.4723  749.508   9.5584  763.705   18.816  734.849   19.427  276.249   3.4056  270.969   3.5848 5.279938 4.944582 
1 1 1    0   21   10 o  146.740   1.5229  215.397   3.1601  215.080   6.2699  215.719   6.3713  146.631   2.1380  146.848   2.1694 -0.2169189 3.045839 
1 1 1    0   21   11 f  116.099   1.3098  134.833   2.1504  136.292   4.3039  133.377   4.2977  116.727   1.8436  115.471   1.8610 1.255486 2.619519 
1 1 1    0   21   12 o  203.313   1.9122  411.426   5.4614  448.545   11.959  380.227   10.052  211.700   2.8246  194.926   2.5783 16.77396 3.824392 
1 1 1    0   21   13 o   77.254   1.0621   59.684   1.1601   58.746   2.2794   60.657   2.3624   76.636   1.4872   77.872   1.5168 -1.235970 2.124251 
1 1 1    0   21   14 o   90.569   1.1723   81.772   1.4945   77.067   2.7894   87.202   3.2195   87.774   1.5890   93.364   1.7241 -5.590416 2.344656 
1 1 1    0   21   15 o  112.960   1.3545  126.991   2.1422  119.706   3.8984  135.878   4.7555  109.386   1.7819  116.533   2.0404 -7.146469 2.708958 
1 1 1    0   21   16 o   40.165   1.1060   15.464   0.6033   10.531   1.0015   22.939   1.5176   32.445   1.5433   47.885   1.5846 -15.43983 2.211956 
1 1 1    0   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21   18 o  169.710   2.4817  288.289   8.4234  288.289   8.4234  ?   ?   169.710   2.4817  ?   ?       ?      ? 
1 1 1    0   21   19 o  218.775   2.1748  479.291   6.7267  492.395   13.720  466.685   13.197  221.705   3.0941  215.844   3.0571 5.861053 4.349657 
1 1 1    0   21   20 o  306.357   2.9649  941.504   12.814  933.795   24.579  949.902   26.772  305.088   4.0282  307.626   4.3515 -2.537262 5.929717 
1 1 1    0   21   21 o   29.674   1.7758   9.1856   0.6820   10.574   1.1643   7.2223   1.6466   32.505   1.7909   26.844   3.0670 5.660875 3.551577 
1 1 1    0   21   22 o   73.089   1.6308   53.462   2.3839   53.462   2.3839  ?   ?    73.089   1.6308  ?   ?       ?      ? 
1 1 1    0   21   23 o   62.658   2.2553   39.340   2.8262   39.340   2.8262  ?   ?    62.658   2.2553  ?   ?       ?      ? 
1 1 1    0   21   24 o   76.011   1.2979   58.126   1.3601   59.879   2.4330   55.904   3.0843   77.333   1.5731   74.688   2.0648 2.644859 2.595737 
1 1 1    0   21   25 o   9.0796   2.7380  -0.4653   0.6248  -1.4223   1.0476   0.9492   1.5483   6.2513   2.9887   11.908   4.5885 -5.656673 5.476009 
1 1 1    0   21   26 o   49.273   1.3386   24.296   0.9309   25.808   1.9569   22.923   1.7756   50.730   1.9287   47.816   1.8567 2.914207 2.677168 
1 1 1    0   21   27 o   32.668   1.4568   10.764   0.6656   11.385   1.2534   10.061   1.4193   33.689   1.8602   31.647   2.2424 2.041925 2.913534 
1 1 1    0   21   28 o   29.498   1.6508   8.4766   0.6658   6.8997   1.1121   10.829   1.6589   26.203   2.1220   32.793   2.5293 -6.589882 3.301581 
1 1 1    0   21   29 o   49.067   1.3261   24.263   0.9154   26.852   1.8186   21.639   1.8432   51.725   1.7580   46.410   1.9858 5.314999 2.652142 
1 1 1    0   21   30 o   41.779   1.5722   17.713   0.9112   18.914   1.6804   16.291   1.9907   43.374   1.9371   40.185   2.4769 3.188705 3.144393 
1 1 1    0   21   31 o   30.383   1.7897   9.2984   0.7662   8.4634   1.4377   10.251   1.6404   28.935   2.4844   31.832   2.5768 -2.896959 3.579351 
1 1 1    0   21   32 o   68.748   1.4009   47.674   1.3606   44.612   2.6849   50.820   2.7587   66.499   2.0188   70.998   1.9428 -4.499565 2.801756 
1 1 1    0   21   33 o   24.752   2.3610   6.5557   0.7692   8.4050   1.5053   4.6234   1.5729   28.730   2.6197   20.774   3.9288 7.956242 4.722091 
1 1 1    0   21   34 o   29.064   2.4500   8.8872   0.9336   9.4372   1.5667   8.0763   2.3101   30.420   2.5751   27.708   4.1687 2.711624 4.899911 
1 1 1    0   21   35 o   18.448   3.1447   3.7563   0.9667   6.2669   1.7265   0.5622   2.1965   24.511   3.5218   12.385   5.2109 12.12596 6.289443 
1 1 1    0   21   36 o   10.491   3.0122   0.6190   0.6943   0.4239   1.3025   0.8417   1.4868   9.8441   4.0693   11.138   4.4422 -1.294034 6.024319 
1 1 1    0   21   37 f   38.860   2.1912   15.958   1.1395   16.749   1.9569   14.856   2.7279   40.357   2.4244   37.362   3.6506 2.994858 4.382344 
1 1 1    0   21   38 f   17.291   3.3943   3.5118   0.9127   4.6602   1.6558   2.1012   2.0337   20.308   4.2174   14.274   5.3197 6.034769 6.788607 
1 1 1    0   21   39 o   13.129   3.3056   1.5267   0.8387   0.0645   1.5391   3.2778   1.8432   9.7065   4.2288   16.551   5.0818 -6.844488 6.611118 
1 1 1    0   21   40 o   14.700   3.8671   2.2923   1.0483   1.3210   1.7787   3.6864   2.5528   12.271   4.8698   17.128   6.0086 -4.856780 7.734231 
1 1 1    0   21   41 f   16.779   3.2734   3.3371   0.9059   1.2349   1.7756   5.5265   1.8493   11.949   4.8186   21.608   4.4317 -9.659371 6.546718 
1 1 1    0   22    0 o  339.177   4.1741  1144.92   19.885  1058.17   36.572  1248.30   43.582  325.186   5.6233  353.169   6.1702 -27.98358 8.348198 
1 1 1    0   22    1 o   78.151   1.3313   59.541   1.3708   54.248   2.1965   68.327   3.6465   73.650   1.4912   82.652   2.2059 -9.001686 2.662639 
1 1 1    0   22    2 o   69.411   1.0859   48.809   0.9722   50.799   1.5821   45.638   2.5221   71.271   1.1099   67.550   1.8668 3.720795 2.171857 
1 1 1    0   22    3 o  178.413   1.9152  319.897   4.4909  325.211   7.4035  311.703   11.416  180.318   2.0529  176.508   3.2337 3.810349 3.830322 
1 1 1    0   22    4 o  294.706   2.9333  873.800   11.183  888.207   18.103  850.519   29.255  297.959   3.0379  291.453   5.0188 6.506165 5.866570 
1 1 1    0   22    5 o  198.346   2.0849  398.863   5.5237  422.185   9.4433  365.998   13.308  205.442   2.2983  191.249   3.4792 14.19353 4.169777 
1 1 1    0   22    6 o  152.072   1.7664  230.619   3.3698  228.775   5.2500  233.923   9.4095  151.240   1.7357  152.904   3.0769 -1.664185 3.532715 
1 1 1    0   22    7 o  232.667   2.3945  546.068   7.0462  558.001   11.170  525.677   19.086  236.180   2.3647  229.155   4.1645 7.025238 4.789031 
1 1 1    0   22    8 o   99.524   1.1617   98.975   1.6325  101.898   3.4007   96.276   3.1396  100.935   1.6846   98.112   1.6000 2.822891 2.323332 
1 1 1    0   22    9 o  167.083   1.6505  277.230   3.8655  252.745   7.0287  307.151   8.5893  158.950   2.2110  175.217   2.4511 -16.26682 3.300929 
1 1 1    0   22   10 o  118.344   1.3585  140.227   2.2703  145.137   4.4667  135.152   4.6172  120.454   1.8541  116.234   1.9862 4.219536 2.717091 
1 1 1    0   22   11 o  202.728   1.9016  411.220   5.4500  428.498   11.068  394.460   10.737  206.923   2.6745  198.533   2.7040 8.390167 3.803241 
1 1 1    0   22   12 o  118.132   1.8671  139.607   4.4114  139.607   4.4114  ?   ?   118.132   1.8671  ?   ?       ?      ? 
1 1 1    0   22   13 f  143.957   1.5216  206.723   3.0881  222.271   6.5771  192.961   5.8214  149.042   2.2065  138.872   2.0960 10.16991 3.043284 
1 1 1    0   22   14 o  145.923   1.5642  212.939   3.2258  202.266   6.2915  224.170   6.6202  142.173   2.2126  149.673   2.2115 -7.500137 3.128346 
1 1 1    0   22   15 o  104.856   1.2548  108.993   1.8437  124.271   4.1165   96.599   3.3393  111.449   1.8468   98.264   1.6991 13.18520 2.509527 
1 1 1    0   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   17 o  126.557   2.8691  160.358   7.2622  160.358   7.2622  ?   ?   126.557   2.8691  ?   ?       ?      ? 
1 1 1    0   22   18 o   50.186   1.2283   24.290   0.8401   19.320   1.3916   31.860   2.1197   43.945   1.5834   56.427   1.8783 -12.48227 2.456606 
1 1 1    0   22   19 o  110.064   1.3555  120.922   2.1026  114.960   3.9629  127.660   4.4790  107.184   1.8486  112.944   1.9828 -5.759682 2.710911 
1 1 1    0   22   20 o  110.770   1.9566  122.803   4.3346  122.803   4.3346  ?   ?   110.770   1.9566  ?   ?       ?      ? 
1 1 1    0   22   21 o  187.328   2.8370  351.679   10.629  351.679   10.629  ?   ?   187.328   2.8370  ?   ?       ?      ? 
1 1 1    0   22   22 o  101.322   1.5775  102.681   2.2304  101.244   4.0581  104.436   4.9521  100.551   2.0179  102.093   2.4253 -1.541702 3.154993 
1 1 1    0   22   23 o   82.934   1.3621   68.690   1.5846   83.153   3.3884   55.984   2.9768   91.115   1.8594   74.753   1.9911 16.36130 2.724289 
1 1 1    0   22   24 o   71.713   1.2722   50.917   1.2582   47.029   2.1811   56.218   2.9737   68.530   1.5914   74.896   1.9852 -6.366714 2.544309 
1 1 1    0   22   25 o   96.807   1.4243   93.747   1.9455  101.637   4.1042   86.636   3.6987  100.667   2.0385   92.948   1.9897 7.718613 2.848544 
1 1 1    0   22   26 o   77.733   1.3842   60.729   1.5156   63.037   2.9245   58.245   3.1457   79.284   1.8444   76.183   2.0646 3.100555 2.768419 
1 1 1    0   22   27 o   52.165   1.2764   27.283   0.9382   27.000   1.7818   27.599   1.9814   51.887   1.7170   52.443   1.8891 -0.5565948 2.552800 
1 1 1    0   22   28 o  109.474   1.5145  120.016   2.2842  117.055   4.0059  123.943   5.3146  107.980   1.8549  110.967   2.3947 -2.986778 3.029037 
1 1 1    0   22   29 o   60.888   1.3711   36.922   1.1610   34.207   2.0582   40.437   2.6634   58.368   1.7632   63.407   2.1003 -5.039265 2.742222 
1 1 1    0   22   30 o   51.637   1.4563   26.736   1.0499   25.780   1.9016   27.915   2.3439   50.638   1.8776   52.636   2.2265 -1.998035 2.912529 
1 1 1    0   22   31 o   55.329   1.4153   30.826   1.1068   32.287   2.2702   29.436   2.1596   56.606   2.0053   54.051   1.9978 2.555302 2.830555 
1 1 1    0   22   32 o   19.070   2.9973   3.8489   0.7729   3.2102   1.3425   4.7155   1.8217   17.279   3.9663   20.860   4.4948 -3.581175 5.994556 
1 1 1    0   22   33 o   33.478   2.0106   11.482   0.9492   12.454   1.8985   10.509   1.8985   34.930   2.7176   32.026   2.9640 2.904270 4.021268 
1 1 1    0   22   34 o   39.778   1.6616   15.966   0.9275   13.548   1.6988   18.874   2.0429   36.494   2.3275   43.061   2.3721 -6.567173 3.323259 
1 1 1    0   22   35 o   71.457   1.3994   51.697   1.4111   46.912   2.7034   56.921   2.9522   68.000   1.9878   74.913   1.9704 -6.912689 2.798870 
1 1 1    0   22   36 o   36.878   1.9951   13.950   1.0322   12.137   1.8801   16.156   2.2886   34.280   2.7422   39.476   2.8988 -5.195724 3.990281 
1 1 1    0   22   37 o   41.147   1.9799   17.150   1.1150   14.804   1.8801   20.570   2.7402   37.929   2.4784   44.365   3.0883 -6.435898 3.959781 
1 1 1    0   22   38 o   16.652   3.4489   3.2464   0.8604   3.0597   1.6159   3.4591   1.8401   16.209   4.7072   17.095   5.0421 -0.8859100 6.897863 
1 1 1    0   22   39 o   26.501   2.7297   7.6867   0.9877   7.3021   1.6988   8.2207   2.3593   26.075   3.2575   26.927   4.3810 -0.8516006 5.459330 
1 1 1    0   22   40 o   11.362   3.3802   0.3056   0.9180  -1.0967   1.5329   2.3992   2.2886   8.1186   3.7997   14.606   5.5915 -6.487379 6.760388 
1 1 1    0   22   41 o   13.329   3.6217   1.9290   0.9630   1.9538   1.9446   1.9046   1.9077   13.390   5.1460   13.268   5.0975 0.1226606 7.243359 
1 1 1    0   23    1 o  169.831   2.1659  283.545   4.7710  268.127   7.5755  309.774   12.887  163.722   2.3135  175.940   3.6623 -12.21809 4.331873 
1 1 1    0   23    2 o  222.575   2.4752  491.798   7.3638  475.785   12.217  516.093   18.536  218.078   2.8011  227.073   4.0816 -8.994781 4.950346 
1 1 1    0   23    3 o  275.595   2.7370  766.073   9.7567  784.942   15.836  735.792   25.415  280.105   2.8268  271.086   4.6876 9.018402 5.473949 
1 1 1    0   23    4 o  196.730   2.0385  392.568   5.4109  419.742   9.4310  355.992   12.693  204.844   2.3020  188.615   3.3649 16.22946 4.077001 
1 1 1    0   23    5 f  263.180   2.7381  692.934   9.1895  691.955   14.570  694.606   24.883  262.988   2.7702  263.372   4.7240 -0.3841248 5.476284 
1 1 1    0   23    6 o  368.942   3.6249  1377.32   17.279  1421.41   28.087  1306.84   44.903  376.843   3.7267  361.040   6.2186 15.80283 7.249766 
1 1 1    0   23    7 o  134.986   1.7036  178.233   2.7571  170.189   4.0950  194.811   8.4388  130.445   1.5696  139.528   3.0240 -9.083496 3.407130 
1 1 1    0   23    8 o   40.433   1.1472   16.742   0.5887   17.891   0.9523   14.881   1.5421   42.296   1.1258   38.569   1.9992 3.726715 2.294373 
1 1 1    0   23    9 o  184.161   1.7323  339.118   4.5072  362.824   9.2651  316.661   8.7767  190.425   2.4328  177.898   2.4668 12.52750 3.464581 
1 1 1    0   23   10 o   46.961   1.0031   22.044   0.6589   27.304   1.4008   17.372   1.2442   52.248   1.3406   41.675   1.4927 10.57318 2.006300 
1 1 1    0   23   11 o  161.936   1.6067  261.973   3.6691  253.025   6.9673  271.927   7.7506  159.023   2.1906  164.850   2.3508 -5.825943 3.213304 
1 1 1    0   23   12 o  198.914   1.9027  396.038   5.3522  393.388   10.730  398.675   10.678  198.249   2.7063  199.579   2.6752 -1.329834 3.805366 
1 1 1    0   23   13 o  109.316   1.3298  118.833   2.0336  111.341   3.6833  128.068   4.5404  105.497   1.7457  113.136   2.0066 -7.639748 2.659697 
1 1 1    0   23   14 o  148.113   1.6765  219.447   3.5101  212.524   6.8598  226.701   7.1885  145.723   2.3537  150.503   2.3882 -4.780228 3.353094 
1 1 1    0   23   15 o  182.757   2.6525  334.350   9.6952  334.350   9.6952  ?   ?   182.757   2.6525  ?   ?       ?      ? 
1 1 1    0   23   16 o  337.197   3.7343  1135.21   16.878  1108.45   28.198  1175.12   42.040  332.510   4.2402  341.885   6.1483 -9.374603 7.468648 
1 1 1    0   23   17 o  147.841   1.6014  217.572   3.3221  202.712   6.0887  235.416   7.3114  142.322   2.1391  153.359   2.3837 -11.03732 3.202773 
1 1 1    0   23   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   20 o   62.391   1.4624   38.947   1.8248   38.947   1.8248  ?   ?    62.391   1.4624  ?   ?       ?      ? 
1 1 1    0   23   21 o  121.448   2.1804  147.708   5.2961  147.708   5.2961  ?   ?   121.448   2.1804  ?   ?       ?      ? 
1 1 1    0   23   22 o   44.442   2.1048   19.787   1.8708   19.787   1.8708  ?   ?    44.442   2.1048  ?   ?       ?      ? 
1 1 1    0   23   23 o   83.428   1.3513   69.446   1.5520   67.636   2.7156   71.860   3.6219   82.184   1.6522   84.671   2.1388 -2.487450 2.702616 
1 1 1    0   23   24 o   74.828   1.7038   56.098   2.5498   56.098   2.5498  ?   ?    74.828   1.7038  ?   ?       ?      ? 
1 1 1    0   23   25 o   29.183   1.6010   8.6171   0.6520   10.359   1.3179   6.9120   1.2902   32.134   2.0506   26.231   2.4594 5.903185 3.202088 
1 1 1    0   23   26 o   36.745   1.7299   13.746   0.8775   15.203   1.6251   12.036   1.9077   38.915   2.0880   34.575   2.7588 4.340332 3.459880 
1 1 1    0   23   27 o   29.194   2.1144   9.0784   0.8008   11.311   1.4346   6.2577   1.8125   33.550   2.1380   24.839   3.6485 8.711115 4.228791 
1 1 1    0   23   28 o   26.024   1.8971   6.5724   0.6732   4.5588   1.1274   9.5570   1.6712   21.265   2.6509   30.783   2.7144 -9.518150 3.794118 
1 1 1    0   23   29 o   59.319   1.3930   35.158   1.1594   32.367   2.1197   38.529   2.5590   56.752   1.8675   61.886   2.0675 -5.133251 2.786051 
1 1 1    0   23   30 o   56.515   1.2727   32.115   1.0140   32.158   1.9415   32.069   2.1228   56.568   1.7161   56.462   1.8798 0.1062279 2.545323 
1 1 1    0   23   31 o   40.844   1.4666   16.830   0.8470   16.816   1.6742   16.844   1.7142   40.832   2.0502   40.857   2.0978 -0.2534103E-01 2.933239 
1 1 1    0   23   32 o   57.583   1.4756   33.544   1.1976   34.099   2.3009   32.941   2.4975   58.111   1.9798   57.055   2.1887 1.056686 2.951264 
1 1 1    0   23   33 o   56.668   1.5133   32.294   1.2022   29.365   2.1873   35.869   2.6696   53.873   2.0300   59.463   2.2447 -5.590141 3.026535 
1 1 1    0   23   34 o   34.635   2.0559   12.324   1.0059   11.477   1.9507   13.225   2.0767   33.404   2.9199   35.866   2.8950 -2.462090 4.111773 
1 1 1    0   23   35 o   57.813   1.5863   34.286   1.2786   36.437   2.3900   31.811   2.7494   59.893   1.9952   55.734   2.4666 4.159321 3.172549 
1 1 1    0   23   36 o   22.217   2.9472   5.4295   0.8998   5.6955   1.7080   5.1333   1.9016   23.142   3.6902   21.291   4.5963 1.851376 5.894413 
1 1 1    0   23   37 o   41.272   1.8708   17.635   1.0882   17.630   2.2825   17.639   2.0797   41.199   2.7701   41.345   2.5151 -0.1462135 3.741534 
1 1 1    0   23   38 o   19.513   3.2262   4.3708   0.8447   4.1288   1.4223   4.7247   2.0797   19.213   3.8372   19.813   5.1876 -0.5992641 6.452498 
1 1 1    0   23   39 o   16.164   3.8556   3.1254   1.0340   2.2702   1.8278   4.2394   2.3808   14.148   5.0721   18.181   5.8085 -4.033420 7.711285 
1 1 1    0   23   40 o   10.308   3.0677   0.4572   0.7446  -0.1812   1.2872   1.3332   1.7664   8.4867   3.7699   12.130   4.8406 -3.643263 6.135403 
1 1 1    0   23   41 o   36.648   2.4999   14.887   1.2915   13.203   2.4576   16.752   2.7218   34.435   3.5684   38.860   3.5020 -4.424984 4.999778 
1 1 1    0   24    0 o  201.779   2.7261  403.518   7.6985  361.267   13.876  456.170   17.292  190.031   3.6510  213.527   4.0492 -23.49606 5.452174 
1 1 1    0   24    1 o  433.391   4.1518  1869.14   22.705  1834.47   35.451  1930.88   63.151  428.077   4.1407  438.705   7.1974 -10.62772 8.303531 
1 1 1    0   24    2 o  189.689   2.0428  352.187   4.7730  334.620   7.2284  386.334   14.051  182.904   1.9760  196.474   3.5759 -13.57008 4.085531 
1 1 1    0   24    3 f  135.947   1.6715  184.882   2.8229  184.876   4.3715  184.894   7.9688  135.958   1.6077  135.937   2.9310 0.2018738E-01 3.342988 
1 1 1    0   24    4 o  305.299   3.0381  930.968   11.769  924.677   18.540  941.902   32.228  303.987   3.0494  306.611   5.2556 -2.623566 6.076174 
1 1 1    0   24    5 o  489.362   4.6928  2408.69   29.285  2426.14   46.578  2379.12   78.877  492.149   4.7321  486.576   8.1053 5.573578 9.385520 
1 1 1    0   24    6 o  225.933   2.3944  506.994   6.8282  496.665   10.657  525.416   19.006  222.808   2.3915  229.058   4.1488 -6.250458 4.788725 
1 1 1    0   24    7 o   91.708   1.3082   84.300   1.5045   84.735   2.3531   83.528   4.1718   92.045   1.2783   91.371   2.2829 0.6731720 2.616378 
1 1 1    0   24    8 o   56.470   1.1061   32.118   0.8136   32.861   1.3302   30.947   2.0951   57.321   1.1603   55.620   1.8834 1.700573 2.212124 
1 1 1    0   24    9 o   96.336   1.1715   91.669   1.5746   80.416   2.7986  106.147   3.6004   89.663   1.5606  103.010   1.7476 -13.34739 2.342990 
1 1 1    0   24   10 o  183.488   1.8022  336.793   4.6722  331.343   9.0747  342.577   9.6307  181.962   2.4936  185.015   2.6027 -3.052979 3.604425 
1 1 1    0   24   11 o  143.121   1.4821  205.025   2.9976  208.767   5.9044  201.167   6.0887  144.449   2.0438  141.792   2.1471 2.657608 2.964251 
1 1 1    0   24   12 o   98.573   1.3101   96.434   1.8109  116.355   3.9782   79.789   3.3239  107.843   1.8445   89.303   1.8610 18.53934 2.620193 
1 1 1    0   24   13 o  103.577   1.2698  106.863   1.8381  102.221   3.3331  112.570   4.0980  101.084   1.6487  106.070   1.9318 -4.985962 2.539662 
1 1 1    0   24   14 o   60.633   1.3165   38.029   1.0669   44.891   1.9231   29.479   2.3962   66.991   1.4353   54.275   2.2074 12.71581 2.633049 
1 1 1    0   24   15 o  143.720   1.8417  207.207   3.7305  219.021   7.2929  194.835   7.6370  147.930   2.4650  139.510   2.7371 8.420517 3.683442 
1 1 1    0   24   16 o   55.578   1.1776   30.075   0.8886   26.075   1.4746   36.142   2.2364   51.055   1.4441   60.101   1.8605 -9.046204 2.355202 
1 1 1    0   24   17 o   59.059   1.2029   34.977   1.0014   37.884   1.9907   32.035   2.0152   61.535   1.6175   56.583   1.7808 4.952293 2.405722 
1 1 1    0   24   18 o   66.810   1.6921   0.0000   0.0000  ?   ?    44.661   2.2610  ?   ?    66.810   1.6921      ?      ? 
1 1 1    0   24   19 o  192.339   3.2551  370.864   12.521  370.864   12.521  ?   ?   192.339   3.2551  ?   ?       ?      ? 
1 1 1    0   24   20 o  194.215   2.9531  378.126   11.471  378.126   11.471  ?   ?   194.215   2.9531  ?   ?       ?      ? 
1 1 1    0   24   21 o  205.049   3.0001  421.816   12.303  421.816   12.303  ?   ?   205.049   3.0001  ?   ?       ?      ? 
1 1 1    0   24   22 o   84.040   1.3719   71.081   1.5904   73.390   2.8508   68.168   3.5973   85.611   1.6650   82.469   2.1810 3.141518 2.743886 
1 1 1    0   24   23 o   52.221   1.2377   27.310   0.8977   35.687   1.9354   20.063   1.6742   59.694   1.6211   44.747   1.8708 14.94687 2.475409 
1 1 1    0   24   24 o  110.259   1.4457  121.755   2.2504  127.429   4.7094  116.561   4.3100  112.709   2.0892  107.810   1.9989 4.899551 2.891406 
1 1 1    0   24   25 o   19.558   2.6583   4.0384   0.6698   4.3868   1.1151   3.5144   1.6773   20.882   2.6700   18.233   4.5976 2.649437 5.316657 
1 1 1    0   24   26 o   52.382   1.2798   27.511   0.9299   27.390   1.6681   27.663   2.1012   52.271   1.5956   52.494   2.0014 -0.2230415 2.559640 
1 1 1    0   24   27 o   35.860   1.5217   12.764   0.7629   10.777   1.3670   15.274   1.7265   32.746   2.0873   38.973   2.2149 -6.226650 3.043485 
1 1 1    0   24   28 o   27.382   2.1349   7.8229   0.7786   11.231   1.6128   4.6418   1.5053   33.388   2.4152   21.376   3.5210 12.01277 4.269741 
1 1 1    0   24   29 o   75.769   1.4750   58.370   1.5478   63.624   2.8692   52.215   3.3608   79.572   1.8029   71.967   2.3349 7.604607 2.950001 
1 1 1    0   24   30 o   89.108   1.4735   80.480   1.8417   88.470   3.5819   72.023   3.7908   93.743   1.9105   84.474   2.2438 9.268951 2.946994 
1 1 1    0   24   31 o   19.336   2.9396   3.9933   0.7694   4.2148   1.3302   3.6895   1.8248   20.284   3.2788   18.387   4.8800 1.897831 5.879199 
1 1 1    0   24   32 o   49.258   1.6896   24.762   1.1470   25.590   2.0552   23.716   2.5958   50.297   2.0430   48.219   2.6917 2.078480 3.379264 
1 1 1    0   24   33 o   47.938   1.8974   23.573   1.2590   24.263   2.2764   22.720   2.8170   48.852   2.3298   47.024   2.9953 1.828636 3.794743 
1 1 1    0   24   34 o   33.756   2.0466   11.300   0.9163   9.6860   1.4653   13.993   2.4453   30.816   2.3775   36.695   3.3320 -5.878515 4.093239 
1 1 1    0   24   35 o   42.344   2.0035   18.373   1.1828   16.831   2.1105   20.340   2.6911   40.447   2.6089   44.240   3.0414 -3.793629 4.007098 
1 1 1    0   24   36 o   27.216   2.6071   7.6603   0.9749   6.0764   1.6466   9.9594   2.3900   23.980   3.4332   30.451   3.9243 -6.471050 5.214152 
1 1 1    0   24   37 o   43.586   1.9272   19.787   1.1828   19.885   2.2518   19.679   2.4914   43.795   2.5708   43.377   2.8718 0.4174957 3.854391 
1 1 1    0   24   38 o   16.315   3.4332   3.1406   0.9068   4.1564   1.6466   1.8954   2.0183   18.922   4.4255   13.708   5.2500 5.213888 6.866395 
1 1 1    0   24   39 o   50.645   2.0043   27.331   1.4106   31.709   2.7494   22.717   2.8969   55.153   2.4925   46.136   3.1395 9.017590 4.008666 
1 1 1    0   24   40 f   34.156   2.0829   12.481   1.0007   14.312   2.0582   10.749   1.9476   36.699   2.8042   31.612   3.0806 5.087383 4.165739 
1 1 1    0   25    1 o  135.374   1.6231  186.599   2.8602  197.990   4.7370  169.239   7.2192  140.694   1.6835  130.054   2.7755 10.64009 3.246111 
1 1 1    0   25    2 o  176.316   1.9658  302.629   4.1981  285.244   6.2607  338.012   12.743  168.869   1.8537  183.764   3.4671 -14.89513 3.931569 
1 1 1    0   25    3 o  175.767   2.0298  312.869   4.6173  324.977   7.5356  293.711   11.922  180.239   2.0905  171.294   3.4801 8.944443 4.059688 
1 1 1    0   25    4 o  141.068   1.6167  201.252   2.9483  208.186   4.7985  190.203   7.6462  144.269   1.6630  137.867   2.7730 6.401672 3.233471 
1 1 1    0   25    5 o  272.426   2.7568  727.651   9.2520  692.554   14.021  795.746   27.203  263.075   2.6648  281.777   4.8270 -18.70148 5.513668 
1 1 1    0   25    6 o  330.334   3.3164  1089.12   13.827  1077.04   21.645  1110.48   38.283  327.999   3.2996  332.669   5.7540 -4.670593 6.632896 
1 1 1    0   25    7 o   78.330   1.3332   62.119   1.4522   72.677   2.8355   51.035   2.9768   85.238   1.6633   71.422   2.0839 13.81622 2.666308 
1 1 1    0   25    8 o  211.436   2.2834  447.675   6.0973  447.916   9.5846  447.255   16.758  211.578   2.2650  211.294   3.9655 0.2843018 4.566801 
1 1 1    0   25    9 o  258.732   2.7306  672.757   8.9154  678.460   14.042  662.839   24.419  260.358   2.6967  257.105   4.7489 3.252594 5.461147 
1 1 1    0   25   10 o  127.707   1.4347  163.649   2.5808  177.159   5.0934  149.772   5.2316  133.069   1.9138  122.345   2.1381 10.72433 2.869481 
1 1 1    0   25   11 o  106.110   1.2866  112.128   1.9177  105.118   3.5359  120.435   4.1902  102.506   1.7247  109.715   1.9096 -7.209206 2.573165 
1 1 1    0   25   12 o   38.113   1.2218   14.190   0.6445   11.330   1.1121   18.134   1.5329   33.653   1.6523   42.574   1.8003 -8.921253 2.443593 
1 1 1    0   25   13 o  100.981   1.6914  102.015   3.4161  102.015   3.4161  ?   ?   100.981   1.6914  ?   ?       ?      ? 
1 1 1    0   25   14 o  146.607   1.8330  214.678   3.7848  206.592   7.1178  223.860   8.0824  143.671   2.4771  149.543   2.7024 -5.871536 3.665927 
1 1 1    0   25   15 o  155.862   1.8125  242.832   3.9893  261.943   8.2944  225.122   7.6861  161.762   2.5638  149.962   2.5627 11.79961 3.624955 
1 1 1    0   25   16 o   81.380   1.3395   66.307   1.5382   67.298   2.9798   65.249   3.1795   82.011   1.8167   80.748   1.9688 1.262383 2.678924 
1 1 1    0   25   17 o   98.698   1.4455   95.639   1.9537   85.349   3.3116  110.445   4.7647   92.356   1.7929  105.040   2.2680 -12.68407 2.891074 
1 1 1    0   25   18 o   39.432   1.2763   15.751   0.6992   18.042   1.3425   13.262   1.4592   42.464   1.5807   36.400   2.0044 6.063416 2.552679 
1 1 1    0   25   19 o   85.523   1.7978   73.206   3.0751   73.206   3.0751  ?   ?    85.523   1.7978  ?   ?       ?      ? 
1 1 1    0   25   20 o   34.208   2.2227   11.307   1.0377   8.7828   1.7234   15.127   2.6081   29.595   2.9116   38.822   3.3591 -9.226503 4.445366 
1 1 1    0   25   21 o   35.417   1.5051   13.234   0.6998   17.182   1.3056   8.6722   1.5084   41.428   1.5758   29.406   2.5647 12.02230 3.010130 
1 1 1    0   25   22 o   63.346   1.3886   40.453   1.2309   47.849   2.4914   33.230   2.4330   69.114   1.8024   57.577   2.1128 11.53657 2.777157 
1 1 1    0   25   23 o   19.955   2.4949   3.9605   0.6741   3.0566   1.1489   5.2439   1.6312   17.108   3.4787   22.801   3.5771 -5.692558 4.989707 
1 1 1    0   25   24 o   9.5846   2.8059   0.0582   0.6393  -0.6390   1.1827   0.8786   1.3916   7.8295   3.5397   11.340   4.3546 -3.510269 5.611824 
1 1 1    0   25   25 o   38.147   1.6463   14.873   0.8618   16.801   1.5913   12.595   1.8801   40.919   1.9445   35.376   2.6572 5.542076 3.292686 
1 1 1    0   25   26 o   48.808   1.3216   24.030   0.9052   26.081   1.7510   21.836   1.8739   50.989   1.7171   46.628   2.0095 4.361446 2.643155 
1 1 1    0   25   27 o   54.785   1.3875   30.298   1.0674   33.887   2.1105   26.625   2.1596   58.102   1.8162   51.468   2.0980 6.633450 2.774906 
1 1 1    0   25   28 o   73.151   1.3046   53.749   1.3481   53.167   2.6143   54.368   2.7832   72.751   1.7967   73.551   1.8921 -0.7991791 2.609224 
1 1 1    0   25   29 o   88.454   1.5002   79.411   1.8476   85.607   3.4591   72.306   3.9659   92.257   1.8747   84.651   2.3425 7.606682 3.000319 
1 1 1    0   25   30 o   24.501   2.1728   6.0266   0.7363   4.3162   1.3087   8.2268   1.6835   20.568   3.1813   28.434   2.9602 -7.866089 4.345532 
1 1 1    0   25   31 o   18.146   2.8042   3.5950   0.7187   4.7923   1.3578   2.2487   1.5268   21.636   3.1379   14.655   4.6484 6.980884 5.608348 
1 1 1    0   25   32 o   25.455   2.2458   6.6845   0.7911   4.8200   1.4899   8.7951   1.6865   21.594   3.4498   29.316   2.8765 -7.721529 4.491657 
1 1 1    0   25   33 o   46.256   1.7441   21.677   1.1146   20.675   1.9569   23.003   2.5897   45.124   2.1683   47.387   2.7325 -2.263096 3.488271 
1 1 1    0   25   34 o   29.660   2.0969   8.9938   0.8448   8.5002   1.4316   9.7044   2.0613   28.820   2.4836   30.499   3.3793 -1.678864 4.193771 
1 1 1    0   25   35 f   37.185   1.9290   14.655   0.9739   18.030   1.8586   10.939   2.0459   42.007   2.2122   32.364   3.1608 9.642834 3.858077 
1 1 1    0   25   36 o   15.216   3.8041   1.8871   1.2098   3.8799   1.9599  -1.3271   3.1611   18.260   5.1464   12.172   5.6034 6.088188 7.608121 
1 1 1    0   25   37 o   14.764   3.8081   2.2073   0.9858   1.2073   1.6036   3.8031   2.5590   11.891   4.6515   17.637   6.0308 -5.745670 7.616235 
1 1 1    0   25   38 o   26.095   2.4674   7.4365   0.8888   7.8490   1.6220   6.9366   1.9661   27.177   2.9842   25.012   3.9302 2.164568 4.934754 
1 1 1    0   25   39 o   12.762   3.4698   1.6213   0.8870   1.2288   1.7572   2.0214   1.7910   11.980   4.8091   13.544   5.0032 -1.564019 6.939662 
1 1 1    0   25   40 o   12.895   3.6240   1.5785   1.0007   2.0367   1.7295   0.9492   2.3747   13.407   4.9211   12.383   5.3213 1.023606 7.248003 
1 1 1    0   26    0 o  208.986   2.8157  434.367   8.2093  409.494   14.749  465.592   18.515  202.294   3.6454  215.678   4.2923 -13.38454 5.631357 
1 1 1    0   26    1 o  130.607   1.5229  172.397   2.5771  178.062   4.2025  163.415   6.6632  133.423   1.5749  127.791   2.6071 5.632774 3.045813 
1 1 1    0   26    2 o  115.230   1.3573  134.882   2.1017  144.829   3.6465  121.347   4.9613  120.331   1.5152  110.129   2.2525 10.20177 2.714668 
1 1 1    0   26    3 f  275.905   2.7252  769.002   9.8187  791.795   16.137  733.581   25.077  281.267   2.8687  270.543   4.6345 10.72421 5.450493 
1 1 1    0   26    4 o  117.409   1.4245  138.458   2.2223  140.648   3.7140  135.195   5.5327  118.579   1.5661  116.238   2.3799 2.341499 2.848929 
1 1 1    0   26    5 o  179.583   2.0056  320.211   4.5575  313.353   7.1270  332.375   12.641  176.978   2.0135  182.189   3.4693 -5.211472 4.011255 
1 1 1    0   26    6 o  108.647   1.4718  118.163   2.0179  118.327   3.1703  117.876   5.5511  108.765   1.4574  108.530   2.5574 0.2352829 2.943532 
1 1 1    0   26    7 o  101.617   1.4466  104.601   1.8352  107.913   2.8846   98.808   5.0442  103.869   1.3886   99.364   2.5383 4.505539 2.893252 
1 1 1    0   26    8 o  155.926   1.8464  244.297   3.6213  246.814   5.6893  239.889   9.9625  157.070   1.8111  154.782   3.2182 2.288254 3.692833 
1 1 1    0   26    9 f   9.7622   2.6667   0.5706   0.4908   0.8233   0.7404   0.0737   1.4561   9.4895   3.2438   10.035   4.2335 -0.5455313 5.333363 
1 1 1    0   26   10 o   27.645   1.8262   8.1279   0.5813   9.0624   0.8878   6.3560   1.6835   30.099   1.4748   25.191   3.3414 4.908113 3.652375 
1 1 1    0   26   11 o  156.391   1.8421  244.258   4.0654  267.116   8.5463  223.519   7.7537  163.353   2.6159  149.430   2.5944 13.92317 3.684292 
1 1 1    0   26   12 o   90.354   2.5806   81.718   4.6633   81.718   4.6633  ?   ?    90.354   2.5806  ?   ?       ?      ? 
1 1 1    0   26   13 o   64.834   1.7000   41.738   1.5327   39.057   2.7218   45.192   3.5082   62.475   2.1783   67.193   2.6106 -4.717834 3.400004 
1 1 1    0   26   14 o   35.811   1.6977   12.018   0.6831   10.792   0.9585   15.059   2.3777   32.846   1.4590   38.777   3.0659 -5.931305 3.395386 
1 1 1    0   26   15 o   48.927   1.1958   23.839   0.8196   22.595   1.4961   25.347   1.8125   47.523   1.5740   50.331   1.8006 -2.808010 2.391572 
1 1 1    0   26   16 o   29.472   1.2554   8.2882   0.4964   6.5710   0.7987   11.108   1.3117   25.628   1.5583   33.317   1.9686 -7.688734 2.510712 
1 1 1    0   26   17 o  166.723   2.5768  278.366   8.5924  278.366   8.5924  ?   ?   166.723   2.5768  ?   ?       ?      ? 
1 1 1    0   26   18 o   38.189   1.4001   14.422   0.7121   13.738   1.1704   15.486   1.8186   37.053   1.5794   39.325   2.3123 -2.272118 2.800230 
1 1 1    0   26   19 o   75.138   1.3267   56.459   1.4083   59.044   2.9184   54.049   2.7218   76.797   1.9001   73.479   1.8521 3.318253 2.653383 
1 1 1    0   26   20 o  121.594   2.1108  148.122   5.1333  148.122   5.1333  ?   ?   121.594   2.1108  ?   ?       ?      ? 
1 1 1    0   26   21 o   80.906   1.3335   65.859   1.4942   68.106   2.7064   63.090   3.3362   82.470   1.6408   79.341   2.1024 3.129929 2.666959 
1 1 1    0   26   22 o   43.363   1.4314   19.053   0.8348   20.014   1.4377   17.722   1.9907   44.702   1.6081   42.025   2.3684 2.676086 2.862742 
1 1 1    0   26   23 o   80.781   1.2969   65.309   1.4559   64.447   2.6173   66.389   3.2809   80.202   1.6317   81.360   2.0163 -1.157799 2.593830 
1 1 1    0   26   24 o   82.761   1.3002   68.646   1.5026   68.177   2.7464   69.212   3.3178   82.471   1.6650   83.051   1.9974 -0.5804520 2.600391 
1 1 1    0   26   25 o   41.973   1.4103   17.535   0.7982   16.850   1.3394   18.546   1.9753   40.994   1.6336   42.952   2.2994 -1.957718 2.820647 
1 1 1    0   26   26 o   8.2274   2.6741  -0.6953   0.6051  -0.6973   0.9155  -0.6912   1.7848   6.5619   3.0185   9.8930   4.4150 -3.331101 5.348267 
1 1 1    0   26   27 o   42.024   1.4491   17.839   0.8296   18.300   1.4469   17.219   1.9446   42.699   1.6943   41.348   2.3515 1.351353 2.898288 
1 1 1    0   26   28 o   35.182   1.8228   12.514   0.9046   12.838   1.7541   12.168   1.8678   35.669   2.4589   34.696   2.6917 0.9736023 3.645682 
1 1 1    0   26   29 o   36.285   1.8072   13.317   0.9185   13.234   1.6988   13.415   1.9999   36.196   2.3467   36.375   2.7490 -0.1791725 3.614382 
1 1 1    0   26   30 o   52.096   1.6403   27.880   1.1627   30.410   2.0767   24.662   2.6419   54.926   1.8904   49.266   2.6813 5.659714 3.280699 
1 1 1    0   26   31 o   33.587   1.7360   11.341   0.7953   10.672   1.3548   12.291   1.9261   32.477   2.0857   34.698   2.7756 -2.220665 3.471910 
1 1 1    0   26   32 o   40.543   1.9160   16.730   1.0672   16.300   1.8616   17.308   2.5006   40.050   2.3241   41.036   3.0469 -0.9851265 3.832091 
1 1 1    0   26   33 o   15.903   3.3847   2.3409   0.8129   0.7895   1.2626   5.1456   2.2825   10.552   4.1275   21.255   5.3654 -10.70341 6.769303 
1 1 1    0   26   34 o   33.104   2.3951   11.503   1.0832   11.674   1.8985   11.277   2.5221   33.618   2.8236   32.590   3.8694 1.027973 4.790113 
1 1 1    0   26   35 o   27.290   2.6367   8.1146   0.8659   8.3927   1.3701   7.6370   2.3531   28.579   2.3970   26.002   4.6970 2.577553 5.273321 
1 1 1    0   26   36 o   33.882   2.2253   11.904   1.0496   10.310   1.8493   13.996   2.4269   31.401   2.9447   36.363   3.3370 -4.961355 4.450519 
1 1 1    0   26   37 o   18.804   3.2327   4.1098   0.8577   3.2041   1.6282   5.1179   1.8125   16.527   4.7012   21.081   4.4384 -4.554033 6.465395 
1 1 1    0   26   38 o   17.577   3.2530   3.3998   1.1084   6.2024   1.7940  -1.1305   2.9000   23.742   3.7782   11.411   5.2966 12.33089 6.506052 
1 1 1    0   26   39 o   42.736   2.0843   19.476   1.1800   19.347   1.9630   19.670   2.9583   43.113   2.2766   42.359   3.4920 0.7535477 4.168543 
1 1 1    0   26   40 o   23.557   3.6907   7.0575   1.1968   7.0441   2.3194   7.0717   2.4730   23.704   5.0432   23.410   5.3899 0.2940273 7.381406 
1 1 1    0   27    1 o  255.486   2.6840  661.436   8.7316  683.602   13.990  624.629   23.230  261.352   2.6764  249.620   4.6532 11.73224 5.367994 
1 1 1    0   27    2 o  183.203   1.9952  337.864   4.7846  344.583   7.8582  327.404   12.233  185.582   2.1172  180.825   3.3825 4.756958 3.990427 
1 1 1    0   27    3 o  124.014   1.5699  154.626   2.5118  156.936   4.0520  150.860   6.6079  125.255   1.6175  122.773   2.6911 2.481743 3.139775 
1 1 1    0   27    4 o   76.661   1.2228   57.382   1.1803   53.843   1.8155   63.956   3.3731   73.371   1.2372   79.951   2.1094 -6.580276 2.445507 
1 1 1    0   27    5 o  174.631   2.0053  307.129   4.5747  313.559   7.4987  297.068   11.732  177.027   2.1180  172.234   3.4058 4.792892 4.010652 
1 1 1    0   27    6 o  193.517   2.3217  373.573   5.5742  370.136   8.5985  379.908   15.848  192.328   2.2354  194.707   4.0698 -2.378784 4.643318 
1 1 1    0   27    7 o   93.583   1.4294   88.934   1.7139   92.928   2.7740   82.477   4.4851   96.386   1.4390   90.780   2.4703 5.605934 2.858893 
1 1 1    0   27    8 o   35.207   1.4470   13.486   0.6272   17.056   1.0752   8.4879   1.5053   41.294   1.3019   29.120   2.5846 12.17323 2.893949 
1 1 1    0   27    9 o   20.259   2.2395   4.2724   0.5330   4.4728   0.8233   3.9045   1.5114   21.143   1.9470   19.374   4.0338 1.769180 4.479074 
1 1 1    0   27   10 o  187.365   2.3292  341.520   5.3117  320.225   7.9411  384.537   16.042  178.882   2.2197  195.848   4.0955 -16.96631 4.658338 
1 1 1    0   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   27   12 o   41.210   1.8412   16.991   1.5176   16.991   1.5176  ?   ?    41.210   1.8412  ?   ?       ?      ? 
1 1 1    0   27   13 o  102.118   1.3527  103.313   1.9362  120.889   4.3162   89.014   3.5113  109.915   1.9634   94.321   1.8614 15.59444 2.705475 
1 1 1    0   27   14 o   64.494   1.2288   41.128   1.1016   37.174   1.9415   46.313   2.5467   60.957   1.5925   68.032   1.8717 -7.075657 2.457503 
1 1 1    0   27   15 o  123.593   1.5064  152.885   2.6319  152.737   5.1732  153.038   5.3576  123.534   2.0938  123.652   2.1664 -0.1179962 3.012876 
1 1 1    0   27   16 o  143.170   1.6911  205.198   3.4199  204.236   6.6417  206.220   7.0502  142.828   2.3251  143.511   2.4563 -0.6826019 3.382228 
1 1 1    0   27   17 o   77.889   1.2567   60.201   1.3646   55.625   2.4361   66.030   3.1027   74.557   1.6337   81.221   1.9100 -6.664284 2.513426 
1 1 1    0   27   18 o   77.024   1.3117   59.762   1.3959   62.577   2.5252   56.282   3.1212   79.075   1.5967   74.973   2.0815 4.102242 2.623376 
1 1 1    0   27   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   27   20 o   35.572   1.5253   12.642   0.7602   12.190   1.3947   13.185   1.6712   34.880   1.9993   36.264   2.3041 -1.384556 3.050596 
1 1 1    0   27   21 o  103.188   1.5146  106.740   2.1985  106.497   4.1472  107.013   4.6787  103.079   2.0117  103.297   2.2647 -0.2178268 3.029104 
1 1 1    0   27   22 o   21.468   2.3636   4.7140   0.6930   3.6956   1.3148   5.8491   1.4653   18.830   3.6206   24.106   3.0393 -5.276762 4.727154 
1 1 1    0   27   23 o   40.883   1.4498   16.949   0.8050   17.931   1.4131   15.649   1.8708   42.298   1.6704   39.469   2.3700 2.828514 2.899535 
1 1 1    0   27   24 o   45.829   1.2858   21.051   0.8112   20.942   1.4285   21.194   1.8770   45.710   1.5625   45.947   2.0425 -0.2370949 2.571679 
1 1 1    0   27   25 f   22.582   2.0153   5.0307   0.6259   3.4959   1.0875   7.1117   1.4746   18.610   2.9218   26.555   2.7764 -7.945034 4.030570 
1 1 1    0   27   26 o   33.428   1.8963   11.640   0.8542   14.349   1.6036   8.5524   1.8278   37.781   2.1222   29.076   3.1432 8.704403 3.792561 
1 1 1    0   27   27 o   51.366   1.4346   26.671   1.0188   27.682   1.8401   25.418   2.2825   52.500   1.7525   50.233   2.2719 2.266571 2.869296 
1 1 1    0   27   28 o   30.016   2.1995   9.0946   0.9096   8.7060   1.5882   9.6154   2.1289   29.328   2.7077   30.704   3.4669 -1.375650 4.398944 
1 1 1    0   27   29 o   56.658   1.4770   32.526   1.1581   33.657   2.0951   31.129   2.5897   57.825   1.8116   55.492   2.3334 2.333302 2.954081 
1 1 1    0   27   30 o   16.274   3.2798   2.6190   0.7979   1.2810   1.3210   4.6602   2.0152   11.946   4.3089   20.602   4.9460 -8.656460 6.559690 
1 1 1    0   27   31 f   49.495   1.5277   24.824   1.0666   24.908   2.0521   24.733   2.2211   49.610   2.0682   49.381   2.2489 0.2282677 3.055340 
1 1 1    0   27   32 o   37.634   1.8347   13.983   0.9249   11.969   1.4991   17.228   2.4146   34.333   2.1833   40.936   2.9492 -6.603500 3.669396 
1 1 1    0   27   33 o   18.911   3.2042   4.0071   0.8510   4.6356   1.6558   3.3423   1.7510   20.560   4.1720   17.261   4.8644 3.299887 6.408417 
1 1 1    0   27   34 o   19.689   3.4786   4.4372   0.9667   4.3162   1.9046   4.5619   1.9630   19.423   4.9003   19.956   4.9387 -0.5332661 6.957279 
1 1 1    0   27   35 o   28.776   2.4016   8.6664   0.9687   7.0963   1.7818   10.537   2.1228   25.924   3.4365   31.629   3.3557 -5.704475 4.803156 
1 1 1    0   27   36 o   32.721   2.1319   11.373   0.9709   13.099   1.8924   9.5539   1.9937   35.473   2.6673   29.969   3.3264 5.503967 4.263737 
1 1 1    0   27   37 o   20.011   3.2247   4.6937   0.8889   4.7094   1.6620   4.6756   1.9108   20.238   4.2421   19.784   4.8581 0.4535751 6.449478 
1 1 1    0   27   38 o   47.959   1.9065   24.173   1.2923   23.842   2.6204   24.496   2.5498   47.585   2.7534   48.334   2.6377 -0.7486382 3.812928 
1 1 1    0   27   39 o   12.984   3.7783   1.4819   1.1160   1.5606   2.0890   1.3916   2.3962   12.918   5.2195   13.050   5.4645 -0.1325111 7.556686 
1 1 1    0   28    0 o  255.345   3.4342  652.492   17.538  652.492   17.538  ?   ?   255.345   3.4342  ?   ?       ?      ? 
1 1 1    0   28    1 o  241.064   2.5670  582.892   7.9120  585.243   12.601  578.924   21.261  241.815   2.6056  240.313   4.4237 1.501953 5.133993 
1 1 1    0   28    2 o   43.921   1.2508   19.264   0.7659   18.951   1.3885   19.649   1.7080   43.526   1.5951   44.316   1.9271 -0.7902756 2.501594 
1 1 1    0   28    3 o  139.933   1.7628  187.273   2.9399  170.852   4.2977  222.824   9.3051  130.688   1.6443  149.179   3.1188 -18.49150 3.525665 
1 1 1    0   28    4 f  165.359   2.1206  274.770   4.3266  277.156   6.6816  270.388   12.276  166.436   2.0073  164.283   3.7362 2.152664 4.241217 
1 1 1    0   28    5 o  221.766   2.5775  487.496   7.0433  475.579   10.752  510.127   20.420  217.987   2.4662  225.545   4.5267 -7.557388 5.154935 
1 1 1    0   28    6 o  117.599   1.7725  136.870   2.5166  133.656   3.7816  143.263   7.5233  115.588   1.6358  119.609   3.1450 -4.020874 3.544958 
1 1 1    0   28    7 o   85.043   1.4650   74.298   1.6978   92.252   3.2686   54.894   3.5328   96.028   1.7019   74.059   2.3851 21.96826 2.930062 
1 1 1    0   28    8 o   10.227   2.7226   0.5524   0.4918  -0.0184   0.7434   1.6681   1.4531   7.0399   2.9996   13.413   4.5445 -6.373578 5.445180 
1 1 1    0   28    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   28   10 o  130.837   2.3562  171.316   6.1655  171.316   6.1655  ?   ?   130.837   2.3562  ?   ?       ?      ? 
1 1 1    0   28   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   28   12 o  151.289   1.7193  229.157   3.6483  229.718   6.7983  228.508   7.8735  151.500   2.2437  151.078   2.6058 0.4219360 3.438622 
1 1 1    0   28   13 o   73.395   1.2602   53.892   1.2888   53.818   2.3439   53.981   2.8631   73.344   1.5979   73.446   1.9491 -0.1024323 2.520392 
1 1 1    0   28   14 o  138.458   1.6795  190.894   3.2728  214.032   7.0810  171.009   6.0856  146.215   2.4214  130.702   2.3281 15.51357 3.359037 
1 1 1    0   28   15 o  104.095   1.3400  108.332   1.9707  103.674   3.8123  113.317   4.0796  101.782   1.8728  106.408   1.9170 -4.626381 2.679946 
1 1 1    0   28   16 o  134.590   1.6363  181.599   3.1082  188.283   6.0856  174.622   6.3529  137.132   2.2189  132.049   2.4055 5.082870 3.272617 
1 1 1    0   28   17 o  104.511   1.4307  108.803   2.0944  102.675   3.8185  116.247   4.6387  101.276   1.8852  107.745   2.1526 -6.468971 2.861420 
1 1 1    0   28   18 o   59.713   2.1787   35.718   2.6020   35.718   2.6020  ?   ?    59.713   2.1787  ?   ?       ?      ? 
1 1 1    0   28   19 o   34.395   1.4446   11.780   0.6986   10.546   1.2902   13.237   1.5237   32.445   1.9884   36.345   2.0961 -3.900768 2.889193 
1 1 1    0   28   20 o  146.666   1.8364  215.794   3.8036  234.169   7.8121  198.359   7.4127  152.756   2.5570  140.576   2.6366 12.18008 3.672864 
1 1 1    0   28   21 f   50.907   1.2809   24.677   0.8513   20.598   1.3271   31.976   2.3747   45.352   1.4631   56.462   2.1029 -11.11089 2.561790 
1 1 1    0   28   22 o   81.098   1.3561   65.821   1.5190   64.911   2.6880   67.003   3.4929   80.482   1.6699   81.714   2.1373 -1.231537 2.712290 
1 1 1    0   28   23 o   32.366   1.7912   10.358   0.7677   9.7075   1.2472   11.400   1.9968   31.101   2.0051   33.632   2.9686 -2.530880 3.582342 
1 1 1    0   28   24 o   31.862   1.9631   10.426   0.8482   11.572   1.5176   8.9733   1.9231   33.930   2.2363   29.795   3.2272 4.135118 3.926296 
1 1 1    0   28   25 o   48.687   1.5028   23.855   1.0299   24.373   1.9661   23.286   2.1627   49.257   1.9957   48.117   2.2473 1.140644 3.005571 
1 1 1    0   28   26 o   85.728   1.4251   73.184   1.6819   68.770   2.9153   79.202   3.9752   82.757   1.7614   88.700   2.2408 -5.942863 2.850202 
1 1 1    0   28   27 o   33.818   1.6878   11.599   0.8009   10.159   1.6251   12.998   1.5790   31.716   2.5620   35.921   2.1979 -4.205038 3.375569 
1 1 1    0   28   28 o   33.899   1.9364   11.751   0.8823   12.230   1.5145   11.084   2.1135   34.818   2.1749   32.979   3.2044 1.839146 3.872728 
1 1 1    0   28   29 o   68.848   1.3458   47.727   1.2931   47.146   2.3562   48.433   2.8662   68.435   1.7215   69.261   2.0691 -0.8259201 2.691619 
1 1 1    0   28   30 o   48.185   1.6265   23.538   1.0982   28.594   2.3194   18.991   2.0859   53.131   2.1827   43.239   2.4121 9.892387 3.253025 
1 1 1    0   28   31 o   52.857   1.6717   28.298   1.2454   25.584   2.3439   31.374   2.6573   50.174   2.3358   55.541   2.3922 -5.367195 3.343431 
1 1 1    0   28   32 f   37.007   2.0859   14.321   0.9959   15.071   1.6343   13.151   2.5498   38.526   2.1211   35.488   3.5924 3.037647 4.171849 
1 1 1    0   28   33 o   27.331   2.9085   7.8859   1.0456   4.6295   1.7971   12.417   2.5006   20.336   4.5353   34.326   3.6425 -13.98943 5.816948 
1 1 1    0   28   34 o   25.542   2.6566   7.2367   0.8615   8.1930   1.4930   5.9320   2.0367   28.161   2.6508   22.923   4.6047 5.238071 5.313189 
1 1 1    0   28   35 o   33.149   2.3103   11.571   1.0809   11.311   2.0736   11.855   2.2579   32.815   3.1595   33.484   3.3717 -0.6681786 4.620674 
1 1 1    0   28   36 o   14.557   3.5210   2.1995   0.9630   3.4253   1.7019   0.6021   2.2180   17.058   4.7918   12.055   5.1603 5.002706 7.042048 
1 1 1    0   28   37 o   12.327   3.9784  -0.0379   1.3328  -0.6328   2.0337   1.0936   3.8676   10.015   4.5647   14.640   6.5172 -4.624981 7.956801 
1 1 1    0   28   38 o   16.491   3.6880   3.0772   1.1750   4.9275   1.7971  -0.4178   3.3946   20.332   4.5361   12.650   5.8163 7.681760 7.376025 
1 1 1    0   28   39 o   17.914   3.7597   4.1411   1.0311   3.5881   2.0982   4.6756   2.0275   16.653   5.4609   19.174   5.1691 -2.520878 7.519357 
1 1 1    0   29    1 o  285.522   3.1964  829.266   11.548  862.205   18.435  774.030   30.914  293.431   3.1413  277.612   5.5677 15.81839 6.392773 
1 1 1    0   29    2 o  252.480   2.8214  643.022   8.9261  653.743   14.008  624.193   24.604  255.548   2.7408  249.411   4.9324 6.137802 5.642720 
1 1 1    0   29    3 o  282.684   3.1317  796.014   11.046  782.846   17.086  820.094   31.248  279.607   3.0554  285.762   5.4676 -6.154663 6.263377 
1 1 1    0   29    4 o  122.970   1.8985  149.293   3.0122  143.091   4.7739  159.898   8.1623  119.586   1.9960  126.354   3.2299 -6.768608 3.796903 
1 1 1    0   29    5 o  240.279   2.7792  578.514   8.4824  578.073   13.403  579.274   23.104  240.292   2.7889  240.267   4.8081 0.2526855E-01 5.558404 
1 1 1    0   29    6 o  105.262   1.6647  106.142   2.0824   97.263   3.0413  125.427   6.6048   98.604   1.5422  111.920   2.9507 -13.31634 3.329371 
1 1 1    0   29    7 o  114.289   2.7618  130.769   6.3130  130.769   6.3130  ?   ?   114.289   2.7618  ?   ?       ?      ? 
1 1 1    0   29    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   29    9 o   67.440   2.6557   45.527   3.5819   45.527   3.5819  ?   ?    67.440   2.6557  ?   ?       ?      ? 
1 1 1    0   29   10 o  104.803   2.6322  109.956   5.5173  109.956   5.5173  ?   ?   104.803   2.6322  ?   ?       ?      ? 
1 1 1    0   29   11 o   89.152   1.6505   79.089   1.7789   78.106   2.6849   81.021   5.2715   88.359   1.5193   89.944   2.9305 -1.584373 3.300905 
1 1 1    0   29   12 o   62.984   1.5224   38.156   1.0968   35.641   1.5698   43.988   3.6403   59.691   1.3149   66.277   2.7463 -6.585918 3.044874 
1 1 1    0   29   13 o  184.735   2.8053  341.800   10.365  341.800   10.365  ?   ?   184.735   2.8053  ?   ?       ?      ? 
1 1 1    0   29   14 o   41.716   1.2427   17.355   0.7298   16.355   1.3640   18.506   1.5698   40.429   1.6869   43.003   1.8252 -2.573490 2.485345 
1 1 1    0   29   15 o   28.043   1.5116   7.6877   0.5845   6.4358   0.9984   9.4556   1.4100   25.357   1.9687   30.730   2.2943 -5.373016 3.023178 
1 1 1    0   29   16 o  101.567   1.4196  102.849   2.0294   95.619   3.7786  111.237   4.3837   97.732   1.9331  105.403   2.0795 -7.670845 2.839253 
1 1 1    0   29   17 o   21.953   3.0576   4.8353   1.3425   4.8353   1.3425  ?   ?    21.953   3.0576  ?   ?       ?      ? 
1 1 1    0   29   18 o   46.221   1.3112   21.373   0.8561   19.965   1.6558   22.880   1.7725   44.647   1.8543   47.796   1.8543 -3.148689 2.622401 
1 1 1    0   29   19 o   70.931   1.4411   50.462   1.4428   51.637   2.8109   49.223   2.9645   71.787   1.9578   70.076   2.1152 1.710297 2.882183 
1 1 1    0   29   20 o   66.136   1.2206   43.421   1.1305   38.719   2.0429   49.247   2.5313   62.170   1.6430   70.102   1.8055 -7.931564 2.441121 
1 1 1    0   29   21 o  135.228   1.7001  183.670   3.2491  185.085   6.3836  182.203   6.6171  135.771   2.3509  134.685   2.4565 1.086014 3.400153 
1 1 1    0   29   22 o   44.514   1.4342   20.015   0.8370   20.478   1.3793   19.301   2.1289   45.207   1.5256   43.822   2.4290 1.385323 2.868370 
1 1 1    0   29   23 o   84.575   1.3024   72.272   1.5420   83.150   3.0597   61.219   3.1089   91.060   1.6800   78.090   1.9906 12.96977 2.604777 
1 1 1    0   29   24 o   21.688   2.7069   4.9883   0.7789   5.7631   1.4131   4.0366   1.7357   23.888   2.9578   19.488   4.5344 4.400272 5.413860 
1 1 1    0   29   25 o  139.594   1.6877  196.274   3.3282  197.855   6.5034  194.617   6.8168  140.197   2.3194  138.991   2.4522 1.205795 3.375344 
1 1 1    0   29   26 o   36.070   1.6463   13.116   0.8391   13.253   1.6466   12.973   1.7111   36.269   2.2699   35.871   2.3851 0.3983650 3.292611 
1 1 1    0   29   27 o   38.645   1.6509   15.212   0.8874   16.687   1.6712   13.541   1.8924   40.702   2.0529   36.588   2.5860 4.113945 3.301800 
1 1 1    0   29   28 o   54.871   1.3968   29.919   1.0673   26.035   1.8831   34.999   2.4637   50.846   1.8518   58.897   2.0916 -8.050396 2.793536 
1 1 1    0   29   29 o   27.187   2.5541   7.5889   0.9568   7.3421   1.6773   7.9165   2.2272   26.779   3.1318   27.596   4.0354 -0.8165665 5.108103 
1 1 1    0   29   30 o   14.789   3.6235   2.0408   0.9023   1.1336   1.5084   3.3915   2.2456   11.940   4.5485   17.639   5.6418 -5.699133 7.246949 
1 1 1    0   29   31 o   31.658   2.0422   10.304   0.9089   10.494   1.7234   10.092   1.9231   32.022   2.6909   31.294   3.0726 0.7283916 4.084350 
1 1 1    0   29   32 o   29.414   2.1064   8.8955   0.8286   8.7275   1.3855   9.1453   2.0613   29.241   2.3690   29.586   3.4835 -0.3451176 4.212754 
1 1 1    0   29   33 o   13.491   3.5363   1.6531   0.9113   2.4975   1.9415   0.9062   1.7172   15.227   5.2497   11.755   4.7394 3.472396 7.072592 
1 1 1    0   29   34 o   33.800   1.8620   12.075   0.8546   14.140   1.5821   9.6491   1.8586   37.206   2.1261   30.395   3.0574 6.811134 3.723956 
1 1 1    0   29   35 f   17.228   3.0161   3.3250   0.8400   1.1704   1.7080   5.4098   1.6527   12.043   4.7743   22.413   3.6870 -10.37002 6.032259 
1 1 1    0   29   36 o   13.362   3.9277   1.2536   1.1461   1.6589   1.7080   0.4270   3.4836   12.892   4.8610   13.833   6.1708 -0.9402161 7.855388 
1 1 1    0   29   37 o   14.153   3.4538   2.2452   0.8615   2.7709   1.5606   1.5974   1.9231   15.330   4.6697   12.976   5.0902 2.354005 6.907691 
1 1 1    0   29   38 o   28.357   2.4778   8.8277   0.9891   8.8934   1.8862   8.7552   2.0797   28.613   3.2961   28.100   3.7006 0.5124798 4.955622 
1 1 1    0   30    0 o  302.219   3.8855  914.405   23.485  914.405   23.485  ?   ?   302.219   3.8855  ?   ?       ?      ? 
1 1 1    0   30    1 o   50.023   1.4233   25.177   0.8220   25.424   1.2104   24.656   2.5620   50.417   1.2004   49.630   2.5812 0.7869034 2.846627 
1 1 1    0   30    2 o  145.624   1.9473  217.759   3.4916  231.186   5.4835  194.221   9.6123  152.011   1.8037  139.238   3.4518 12.77292 3.894582 
1 1 1    0   30    3 o  133.414   1.9291  181.758   3.1389  189.997   4.8630  166.757   8.8535  137.807   1.7644  129.020   3.4311 8.786850 3.858142 
1 1 1    0   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   30    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   30    6 o   79.697   2.1933   63.560   3.4959   63.560   3.4959  ?   ?    79.697   2.1933  ?   ?       ?      ? 
1 1 1    0   30    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   30    8 o  112.362   2.8256  126.407   6.3498  126.407   6.3498  ?   ?   112.362   2.8256  ?   ?       ?      ? 
1 1 1    0   30    9 o  150.165   2.0317  227.073   3.8399  230.421   6.0457  221.245   10.525  151.745   1.9921  148.584   3.5416 3.160660 4.063439 
1 1 1    0   30   10 f   68.356   1.5208   44.191   1.1904   40.053   1.6927   54.000   4.0120   63.277   1.3375   73.434   2.7317 -10.15746 3.041577 
1 1 1    0   30   11 o  169.297   2.2313  280.487   4.6752  265.144   7.0994  310.078   13.692  162.759   2.1810  175.836   3.8934 -13.07758 4.462608 
1 1 1    0   30   12 o   63.507   1.6038   42.090   1.2650   46.780   2.0398   34.434   3.3300   68.381   1.4915   58.633   2.8397 9.747944 3.207602 
1 1 1    0   30   13 o   81.927   1.3599   66.527   1.5343   62.466   2.6604   72.060   3.6250   79.010   1.6835   84.845   2.1362 -5.834290 2.719895 
1 1 1    0   30   14 o   79.792   1.3071   63.966   1.4669   69.335   2.8692   58.350   3.0013   83.236   1.7236   76.349   1.9655 6.886925 2.614202 
1 1 1    0   30   15 o  110.851   2.2018   0.0000   0.0000  ?   ?   123.055   4.8814  ?   ?   110.851   2.2018      ?      ? 
1 1 1    0   30   16 o   58.665   1.6416   34.449   1.9261   34.449   1.9261  ?   ?    58.665   1.6416  ?   ?       ?      ? 
1 1 1    0   30   17 o   99.219   1.4991   97.593   2.0780   86.987   3.7171  111.040   4.7124   93.182   1.9945  105.256   2.2386 -12.07338 2.998233 
1 1 1    0   30   18 o   75.632   1.3526   57.379   1.4354   68.361   2.9891   47.232   2.7617   82.610   1.8091   68.653   2.0114 13.95721 2.705272 
1 1 1    0   30   19 o   68.625   1.3704   47.103   1.2881   46.504   2.2395   47.914   3.0321   68.136   1.6434   69.115   2.1935 -0.9793320 2.740831 
1 1 1    0   30   20 o   15.404   2.7276   2.4718   0.5851   2.2948   1.0445   2.6972   1.3302   14.786   3.5677   16.022   4.1268 -1.235998 5.455173 
1 1 1    0   30   21 o   39.896   1.3844   15.912   0.7689   15.434   1.3824   16.512   1.7326   39.235   1.7617   40.558   2.1360 -1.322769 2.768749 
1 1 1    0   30   22 f   34.807   1.6843   12.189   0.7879   12.230   1.3332   12.131   1.9261   34.911   1.9095   34.704   2.7751 0.2069168 3.368611 
1 1 1    0   30   23 o   80.594   1.4492   64.748   1.6295   60.070   2.9184   70.662   3.6895   77.353   1.8864   83.836   2.2004 -6.483841 2.898337 
1 1 1    0   30   24 f   43.893   1.5252   19.646   0.8875   20.785   1.5022   18.002   2.1688   45.519   1.6501   42.267   2.5656 3.251705 3.050467 
1 1 1    0   30   25 o   35.683   1.8704   12.969   0.8201   13.237   1.2687   12.478   2.3194   36.306   1.7473   35.059   3.3078 1.246799 3.740897 
1 1 1    0   30   26 o   81.947   1.3494   67.712   1.5563   71.104   3.0044   64.067   3.2287   84.111   1.7860   79.783   2.0234 4.327995 2.698867 
1 1 1    0   30   27 o   20.676   2.9401   5.2327   0.8041   7.4957   1.3025   1.5821   2.1012   27.230   2.3917   14.122   5.3718 13.10791 5.880202 
1 1 1    0   30   28 o   21.786   2.6264   4.9867   0.7780   5.1671   1.4377   4.7739   1.6957   22.469   3.1993   21.103   4.1661 1.365967 5.252838 
1 1 1    0   30   29 o   31.283   2.3030   10.056   0.9756   9.9748   1.6681   10.171   2.3501   31.277   2.6667   31.288   3.7555 -0.1144791E-01 4.605978 
1 1 1    0   30   30 o   58.469   1.5113   34.819   1.2233   36.114   2.2180   33.227   2.7279   59.785   1.8549   57.153   2.3865 2.632217 3.022624 
1 1 1    0   30   31 o   30.131   2.0454   9.3305   0.8680   9.1453   1.6404   9.5386   1.8432   29.855   2.7473   30.407   3.0309 -0.5515270 4.090716 
1 1 1    0   30   32 o   11.986   3.7526  -0.1003   1.1538  -0.5069   1.8524   0.5714   3.0597   10.024   4.4849   13.948   6.0177 -3.924235 7.505162 
1 1 1    0   30   33 o   40.489   2.0747   16.921   1.1395   16.232   1.9354   17.907   2.7709   39.740   2.4350   41.237   3.3598 -1.497318 4.149376 
1 1 1    0   30   34 o   18.919   3.1269   3.8240   0.9300   1.1581   1.6589   7.2253   2.1166   12.016   4.7236   25.821   4.0986 -13.80482 6.253863 
1 1 1    0   30   35 o   23.106   3.3475   6.8416   1.0809   9.8150   1.8616   2.7249   2.5774   30.490   3.0529   15.721   5.9584 14.76825 6.694975 
1 1 1    0   30   36 o   12.957   3.8154   0.7978   1.1953   2.0429   1.7510  -1.8801   3.7663   13.612   4.9559   12.303   5.8023 1.308638 7.630705 
1 1 1    0   30   37 o   13.342   3.8463   1.3488   1.1506   2.1658   1.7203  -0.3011   3.4744   13.785   4.9227   12.899   5.9113 0.8862495 7.692618 
1 1 1    0   30   38 f   16.875   3.7709   3.6206   1.0245   4.0520   1.6650   2.9307   2.6634   18.289   4.5620   15.460   6.0055 2.829412 7.541758 
1 1 1    0   31    1 o   65.304   2.1461   41.922   1.9496   33.924   3.4253   52.488   4.5251   58.209   2.9422   72.399   3.1251 -14.19001 4.292188 
1 1 1    0   31    2 o  154.273   2.2183  232.541   4.0848  221.288   6.0426  256.020   12.607  148.714   2.0316  159.831   3.9440 -11.11708 4.436499 
1 1 1    0   31    3 o   76.394   1.9447   57.111   1.8185   54.251   2.7402   62.752   5.4067   73.638   1.8606   79.151   3.4155 -5.513237 3.889367 
1 1 1    0   31    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   31    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   31    6 o  155.464   1.8773  238.660   3.6702  230.274   5.6832  253.950   10.362  151.705   1.8731  159.223   3.2539 -7.517609 3.754505 
1 1 1    0   31    7 o  144.691   1.9951  203.607   3.4355  192.086   5.0596  227.979   10.703  138.555   1.8258  150.826   3.5481 -12.27089 3.990301 
1 1 1    0   31    8 o  225.050   2.6393  509.925   7.5033  515.798   11.843  499.771   20.478  226.971   2.6088  223.128   4.5888 3.843048 5.278571 
1 1 1    0   31    9 o   83.190   1.5387   69.888   1.6059   71.513   2.5283   67.059   4.4022   84.548   1.4952   81.833   2.6897 2.714111 3.077353 
1 1 1    0   31   10 o  162.494   2.3868  255.413   4.9438  230.775   7.6247  300.847   14.061  151.819   2.5111  173.170   4.0598 -21.35094 4.773605 
1 1 1    0   31   11 o   85.783   1.6808   73.222   1.6689   72.425   2.4453   74.935   5.2562   85.085   1.4370   86.481   3.0389 -1.396439 3.361546 
1 1 1    0   31   12 o   42.920   1.6181   17.631   0.8199   16.153   1.1919   20.890   2.6266   40.180   1.4833   45.661   2.8762 -5.480713 3.236116 
1 1 1    0   31   13 o  164.253   2.5237  267.389   5.6196  251.508   9.4587  290.636   13.845  158.401   2.9857  170.104   4.0697 -11.70288 5.047454 
1 1 1    0   31   14 o   41.307   1.3087   16.994   0.7353   16.552   1.2564   17.618   1.7725   40.669   1.5447   41.946   2.1129 -1.276066 2.617348 
1 1 1    0   31   15 o   67.645   2.3683   45.853   3.2041   45.853   3.2041  ?   ?    67.645   2.3683  ?   ?       ?      ? 
1 1 1    0   31   16 o   99.287   1.4260   98.465   1.9814   95.296   3.6219  102.291   4.3745   97.543   1.8566  101.031   2.1650 -3.487793 2.851990 
1 1 1    0   31   17 o  128.407   1.6318  165.347   2.9618  173.113   5.9873  157.744   5.8614  131.395   2.2784  125.418   2.3367 5.977020 3.263622 
1 1 1    0   31   18 o   22.842   1.9206   4.9939   0.5936   3.4253   0.9738   7.4434   1.5206   18.468   2.6366   27.217   2.7936 -8.749136 3.841281 
1 1 1    0   31   19 o   49.764   1.3273   25.032   0.9232   28.296   1.7971   21.584   1.8985   53.140   1.6909   46.389   2.0463 6.750862 2.654534 
1 1 1    0   31   20 o   79.181   1.3312   62.764   1.4719   61.661   2.6819   64.106   3.2625   78.431   1.7097   79.931   2.0408 -1.499771 2.662304 
1 1 1    0   31   21 o   83.186   1.3947   69.480   1.6048   69.725   2.8662   69.169   3.6465   83.388   1.7186   82.983   2.1971 0.4047241 2.789407 
1 1 1    0   31   22 o  125.389   1.7180  158.931   3.0158  168.180   5.7016  148.546   6.4020  129.348   2.2040  121.429   2.6361 7.919289 3.436082 
1 1 1    0   31   23 o   63.473   1.3950   41.175   1.2216   49.573   2.3747   32.277   2.5160   70.293   1.6891   56.654   2.2205 13.63966 2.789914 
1 1 1    0   31   24 o   58.350   1.3649   34.052   1.0965   33.002   1.9169   35.454   2.5620   57.341   1.6715   59.359   2.1581 -2.018177 2.729700 
1 1 1    0   31   25 o   69.962   1.4060   49.336   1.3801   50.670   2.5989   47.825   2.9430   71.004   1.8301   68.920   2.1351 2.084213 2.812089 
1 1 1    0   31   26 o   35.828   1.7750   12.937   0.8797   12.604   1.5575   13.369   2.0214   35.347   2.2032   36.309   2.7836 -0.9620361 3.549973 
1 1 1    0   31   27 o   25.171   2.2562   6.3528   0.7881   4.8323   1.3855   8.3589   1.8278   21.745   3.1857   28.598   3.1958 -6.852604 4.512423 
1 1 1    0   31   28 o   11.451   3.4636   0.1239   0.9549  -0.3686   1.6159   0.8356   2.3347   9.6539   4.2642   13.249   5.4592 -3.595092 6.927277 
1 1 1    0   31   29 o   56.789   1.6468   32.961   1.3035   35.300   2.4422   30.284   2.7955   59.056   2.0677   54.523   2.5636 4.532852 3.293593 
1 1 1    0   31   30 o   49.409   1.5775   24.770   1.0953   29.255   2.3101   20.727   2.0828   53.682   2.1517   45.135   2.3073 8.547218 3.154907 
1 1 1    0   31   31 o   50.929   1.7653   26.488   1.1887   26.284   1.9630   26.800   3.0136   50.916   1.9277   50.943   2.9579 -0.2712250E-01 3.530578 
1 1 1    0   31   32 o   20.562   3.3006   4.7893   0.9391   4.4513   1.9046   5.1179   1.8524   19.747   4.8511   21.376   4.4769 -1.629606 6.601246 
1 1 1    0   31   33 o   9.9821   3.1952  -0.7595   0.9061   0.3195   1.3148  -3.1519   2.9153   9.6345   4.0416   10.330   4.9499 -0.6951246 6.390305 
1 1 1    0   31   34 o   14.193   3.6505   2.1328   0.9515   2.3316   1.8954   1.9323   1.9108   14.588   5.1714   13.799   5.1537 0.7885380 7.301007 
1 1 1    0   31   35 o   24.477   3.0820   6.9885   1.0034   8.9057   1.9231   4.8968   2.0982   28.843   3.3337   20.111   5.1848 8.732563 6.164081 
1 1 1    0   31   36 o   26.095   2.5264   7.3768   0.9268   6.9673   1.7203   7.8551   2.0091   25.421   3.3837   26.770   3.7526 -1.348881 5.052823 
1 1 1    0   31   37 o   14.654   3.6935   2.3561   1.0604   0.7127   2.2856   3.7786   1.9784   12.008   5.1911   17.301   5.2553 -5.292988 7.386919 
1 1 1    0   31   38 o   10.124   3.4049  -0.8315   1.0283  -0.4055   1.4285  -1.9261   3.6710   8.5170   3.8669   11.732   5.6055 -3.214563 6.809885 
1 1 1    0   32    0 o   91.855   1.7391   84.394   3.1949   84.394   3.1949  ?   ?    91.855   1.7391  ?   ?       ?      ? 
1 1 1    0   32    1 o  159.410   2.0690  258.643   4.1490  270.001   6.5956  239.382   11.185  164.264   2.0076  154.557   3.6185 9.706924 4.138089 
1 1 1    0   32    2 f  268.962   3.0135  725.599   10.253  725.695   16.143  725.431   28.100  269.189   2.9985  268.736   5.2281 0.4529724 6.026958 
1 1 1    0   32    3 o   70.175   1.3687   50.591   1.2444   55.179   2.0736   43.705   3.1119   74.270   1.3960   66.079   2.3547 8.191437 2.737406 
1 1 1    0   32    4 o  360.203   3.8659  1302.58   17.340  1298.51   26.895  1309.97   48.805  359.910   3.7364  360.497   6.7691 -0.5868835 7.731846 
1 1 1    0   32    5 f   81.934   1.4614   67.210   1.4733   67.274   2.2641   67.092   4.2179   82.006   1.3804   81.861   2.5762 0.1454468 2.922757 
1 1 1    0   32    6 o  181.105   2.3413  325.469   5.5721  314.444   9.0378  343.194   14.531  177.219   2.5499  184.990   3.9274 -7.771790 4.682554 
1 1 1    0   32    7 o  134.790   1.8766  185.629   3.1968  196.113   5.1272  168.266   8.4910  139.996   1.8312  129.585   3.2762 10.41081 3.753254 
1 1 1    0   32    8 f  113.542   1.6573  128.261   2.3739  126.173   3.7079  131.976   6.5987  112.297   1.6509  114.788   2.8743 -2.491188 3.314674 
1 1 1    0   32    9 f  161.853   2.2053  259.881   4.3096  254.438   6.4819  270.680   12.859  159.443   2.0327  164.264   3.9143 -4.820404 4.410573 
1 1 1    0   32   10 o  143.923   1.9769  209.512   3.5487  214.613   5.5603  200.512   9.8089  146.437   1.8985  141.410   3.4682 5.026917 3.953876 
1 1 1    0   32   11 o   77.937   1.5406   62.063   1.4144   64.524   2.1320   57.213   4.2025   80.309   1.3274   75.566   2.7807 4.743546 3.081250 
1 1 1    0   32   12 o   73.811   1.7140   54.872   1.5070   55.477   2.2671   53.671   4.4943   74.459   1.5224   73.164   3.0714 1.295067 3.428023 
1 1 1    0   32   13 o   38.331   2.3532   13.789   0.9654   12.552   1.3240   17.117   3.5635   35.410   1.8696   41.252   4.3192 -5.842232 4.706497 
1 1 1    0   32   14 o   39.747   2.1680   15.827   1.7234   15.827   1.7234  ?   ?    39.747   2.1680  ?   ?       ?      ? 
1 1 1    0   32   15 o  125.513   1.6475  157.643   2.9054  153.588   5.4098  162.349   6.2761  123.792   2.1850  127.235   2.4663 -3.442841 3.295034 
1 1 1    0   32   16 o   34.145   1.3792   11.741   0.6448   12.098   1.1366   11.274   1.4899   34.757   1.6351   33.534   2.2215 1.223381 2.758398 
1 1 1    0   32   17 o   56.704   1.3484   32.212   1.0783   31.906   2.0613   32.548   2.2610   56.427   1.8265   56.981   1.9840 -0.5542793 2.696755 
1 1 1    0   32   18 o   63.490   1.2567   40.062   1.1107   37.214   1.9753   43.721   2.5375   60.946   1.6205   66.034   1.9213 -5.088261 2.513480 
1 1 1    0   32   19 o   55.011   1.3212   30.273   1.0253   28.490   1.9446   32.262   2.1688   53.305   1.8240   56.717   1.9120 -3.411980 2.642489 
1 1 1    0   32   20 o   61.422   1.3212   38.054   1.1305   40.123   2.0982   35.635   2.4515   63.264   1.6583   59.581   2.0573 3.683319 2.642382 
1 1 1    0   32   21 o   53.188   1.4826   28.883   1.0889   33.727   2.0797   23.559   2.2856   57.978   1.7936   48.398   2.3612 9.580830 2.965179 
1 1 1    0   32   22 o   61.028   1.3708   37.478   1.1546   37.991   2.0582   36.821   2.6296   61.539   1.6723   60.517   2.1726 1.021599 2.741698 
1 1 1    0   32   23 o   44.386   1.6740   19.827   1.0283   19.719   1.8340   19.965   2.3409   44.286   2.0706   44.487   2.6310 -0.2009697 3.348071 
1 1 1    0   32   24 o   33.875   1.9202   10.888   0.8623   6.4727   1.3824   18.208   2.2917   25.304   2.7315   42.446   2.6996 -17.14147 3.840441 
1 1 1    0   32   25 o   66.428   1.3988   44.497   1.3048   45.561   2.4637   43.300   2.7740   67.305   1.8303   65.551   2.1159 1.754456 2.797695 
1 1 1    0   32   26 o   22.759   3.1605   5.4629   0.9593   5.3545   1.6404   5.6156   2.3101   22.845   3.5904   22.672   5.2023 0.1732407 6.320927 
1 1 1    0   32   27 o   16.720   3.1372   3.0466   0.7560   3.4560   1.3394   2.5160   1.7357   17.953   3.8418   15.486   4.9607 2.467010 6.274338 
1 1 1    0   32   28 f   42.060   1.7944   17.909   1.0548   16.887   1.9077   19.172   2.3593   40.782   2.3389   43.338   2.7220 -2.556301 3.588840 
1 1 1    0   32   29 o   37.261   1.7512   14.152   0.9090   14.193   1.6558   14.104   2.0152   37.389   2.2143   37.132   2.7136 0.2571831 3.502387 
1 1 1    0   32   30 o   29.343   2.3999   8.7328   0.9371   7.8428   1.5206   10.162   2.4422   27.640   2.7508   31.046   3.9333 -3.405758 4.799724 
1 1 1    0   32   31 o   31.326   2.1251   10.303   0.9184   11.412   1.7050   9.0071   1.9907   33.333   2.5574   29.320   3.3948 4.013870 4.250272 
1 1 1    0   32   32 o   28.052   2.7989   8.3911   1.0963   6.5341   2.0122   10.614   2.4084   24.602   4.0894   31.502   3.8227 -6.900133 5.597853 
1 1 1    0   32   33 o   21.561   3.5286   5.7052   1.0470   7.1147   1.6620   3.3055   2.8293   26.012   3.1945   17.110   6.2928 8.902115 7.057249 
1 1 1    0   32   34 o   12.685   3.7000   1.1284   1.0641   1.0844   1.9261   1.1827   2.3777   12.232   4.9856   13.138   5.4685 -0.9063110 7.400020 
1 1 1    0   32   35 o   14.013   3.7715   2.0776   1.0019   2.1012   1.6282   2.0398   2.6051   13.648   4.7976   14.378   5.8208 -0.7298479 7.543074 
1 1 1    0   32   36 o   23.451   3.6266   6.6627   1.0794   6.6140   1.6865   6.7492   2.9983   24.655   3.4202   22.247   6.3962 2.408152 7.253240 
1 1 1    0   32   37 o   12.910   3.9448   0.9174   1.3288   1.6343   2.2057  -0.1690   3.3423   13.138   5.3417   12.682   5.8061 0.4552612 7.889548 
1 1 1    0   33    1 o  182.949   1.8404  334.915   6.7338  334.915   6.7338  ?   ?   182.949   1.8404  ?   ?       ?      ? 
1 1 1    0   33    2 o  258.403   2.9607  655.612   9.2299  626.316   13.778  715.066   27.961  250.085   2.7546  266.721   5.2417 -16.63602 5.921420 
1 1 1    0   33    3 o   90.972   1.6715   83.714   2.0148   87.174   3.3853   78.628   4.9766   93.338   1.8135   88.606   2.8083 4.731796 3.342934 
1 1 1    0   33    4 o   70.945   1.3976   50.501   1.2491   50.851   1.9630   49.889   3.4345   71.297   1.3766   70.592   2.4326 0.7044830 2.795142 
1 1 1    0   33    5 o   87.327   1.5325   73.668   1.5492   69.135   2.2364   83.884   5.0411   83.133   1.3451   91.521   2.7541 -8.387573 3.065021 
1 1 1    0   33    6 o   92.272   1.5601   86.076   1.9173   89.653   3.2440   80.907   4.6879   94.657   1.7136   89.887   2.6076 4.770348 3.120271 
1 1 1    0   33    7 o   63.033   1.3681   39.090   1.1112   37.116   1.7541   42.501   3.0321   60.909   1.4399   65.156   2.3268 -4.246166 2.736298 
1 1 1    0   33    8 o  151.642   2.0902  231.583   4.0261  234.876   6.3928  225.982   10.875  153.181   2.0867  150.104   3.6225 3.077332 4.180489 
1 1 1    0   33    9 f  120.714   1.7790  146.383   2.6504  147.419   4.0919  144.479   7.5233  121.373   1.6857  120.053   3.1333 1.320053 3.557974 
1 1 1    0   33   10 o   90.328   1.6780   81.940   1.9882   82.732   3.2625   80.704   5.0903   90.917   1.7942   89.738   2.8362 1.179703 3.356071 
1 1 1    0   33   11 o   99.806   1.8955   99.947   2.2051  100.172   3.2594   99.477   6.8168  100.046   1.6289   99.565   3.4233 0.4813080 3.791072 
1 1 1    0   33   12 o   46.497   2.1871   18.821   1.1119   14.994   1.5053   29.636   4.2547   38.698   1.9449   54.296   3.9181 -15.59859 4.374236 
1 1 1    0   33   13 o   29.048   1.9459   8.4511   1.1305   8.4511   1.1305  ?   ?    29.048   1.9459  ?   ?       ?      ? 
1 1 1    0   33   14 o   50.809   1.5619   24.735   0.9270   22.739   1.3394   29.221   3.0106   47.663   1.4051   53.955   2.7899 -6.291996 3.123748 
1 1 1    0   33   15 o  132.708   2.0934  178.251   3.2993  180.879   4.9613  173.033   9.8488  134.369   1.8461  131.048   3.7577 3.321274 4.186739 
1 1 1    0   33   16 o   89.969   1.4080   80.280   1.7635   72.911   3.1242   89.831   4.0489   85.296   1.8314   94.641   2.1391 -9.344681 2.815961 
1 1 1    0   33   17 o   51.475   1.3626   26.382   0.9857   23.138   1.8155   30.235   2.1565   48.041   1.8896   54.910   1.9637 -6.869312 2.725197 
1 1 1    0   33   18 o   14.358   2.7480   2.1039   0.6010   1.1459   1.1520   3.1488   1.2564   11.399   4.0326   17.317   3.7343 -5.917957 5.496044 
1 1 1    0   33   19 o   18.627   2.4972   3.6104   0.6339   3.9629   1.1796   3.2010   1.3701   19.828   2.9747   17.426   4.0118 2.402197 4.994321 
1 1 1    0   33   20 o   41.489   1.5060   17.223   0.8572   16.804   1.4899   17.790   2.0183   40.923   1.8204   42.054   2.3996 -1.131187 3.011992 
1 1 1    0   33   21 o   46.320   1.3292   21.510   0.8692   20.582   1.6650   22.524   1.8186   45.281   1.8386   47.360   1.9200 -2.079269 2.658331 
1 1 1    0   33   22 o   59.029   1.4697   35.445   1.2022   39.524   2.2579   30.800   2.5713   62.744   1.7993   55.314   2.3242 7.429348 2.939315 
1 1 1    0   33   23 o   28.189   2.2826   8.4751   0.8282   10.141   1.4377   6.2116   1.9538   31.729   2.2656   24.649   3.9633 7.079889 4.565147 
1 1 1    0   33   24 o   24.895   2.7017   6.6050   0.8293   7.1209   1.3548   5.7907   2.1381   26.544   2.5519   23.246   4.7629 3.298359 5.403480 
1 1 1    0   33   25 o   11.350   3.3338   0.4058   0.8788   0.6973   1.5852   0.0430   1.9722   11.360   4.5646   11.339   4.8602 0.2131748E-01 6.667640 
1 1 1    0   33   26 o   37.472   2.0041   14.513   1.0284   16.057   1.8739   12.635   2.2794   39.820   2.3530   35.125   3.2448 4.695080 4.008124 
1 1 1    0   33   27 o   37.923   1.8304   14.286   0.9561   11.895   1.6282   17.689   2.3163   34.226   2.3786   41.620   2.7826 -7.394688 3.660699 
1 1 1    0   33   28 o   23.732   2.8576   5.9741   0.9334   5.0627   1.7848   6.9734   1.9569   21.597   4.2844   25.868   3.7824 -4.270887 5.715179 
1 1 1    0   33   29 o   12.207   3.4504   0.9505   0.8475   0.5161   1.3763   1.6466   2.2057   10.301   4.2090   14.113   5.4687 -3.812597 6.900900 
1 1 1    0   33   30 o   33.780   2.0412   12.125   0.9251   14.328   1.6865   9.4495   2.0490   37.487   2.2495   30.073   3.4067 7.414207 4.082370 
1 1 1    0   33   31 o   49.212   1.9346   25.357   1.2875   27.279   2.2671   22.831   2.9798   51.682   2.1934   46.742   3.1876 4.940285 3.869291 
1 1 1    0   33   32 o   12.497   3.6031  -0.2904   1.1346  -3.0136   2.0306   3.1580   2.5713   8.1770   3.9654   16.818   6.0171 -8.640615 7.206213 
1 1 1    0   33   33 o   16.567   3.4504   3.1298   0.8324   2.6204   1.3978   3.8799   2.0582   15.144   4.3715   17.989   5.3396 -2.845381 6.900834 
1 1 1    0   33   34 o   12.027   3.6990  -0.0214   1.2476   1.4254   2.1350  -2.0552   3.0013   13.051   5.2753   11.004   5.1867 2.047212 7.398005 
1 1 1    0   33   35 o   15.108   3.6268   2.5020   0.9963   4.1042   2.0429   0.9769   1.9446   18.244   5.2909   11.973   4.9621 6.271239 7.253681 
1 1 1    0   33   36 o   12.172   3.4683   1.1213   0.9559   1.8862   1.6097   0.0031   2.3531   13.054   4.7519   11.291   5.0533 1.763051 6.936573 
1 1 1    0   33   37 o   15.705   4.0506   2.7583   1.3672   4.5251   2.1473  -0.3379   3.7632   18.522   5.4416   12.887   6.0016 5.635047 8.101272 
1 1 1    0   34    0 o  112.878   1.9364  127.463   4.3715  127.463   4.3715  ?   ?   112.878   1.9364  ?   ?       ?      ? 
1 1 1    0   34    1 o   40.097   1.1569   16.082   0.9277   16.082   0.9277  ?   ?    40.097   1.1569  ?   ?       ?      ? 
1 1 1    0   34    2 o   89.312   1.4234   79.936   1.5429   80.158   2.3470   79.509   4.5035   89.515   1.3110   89.110   2.5270 0.4052505 2.846782 
1 1 1    0   34    3 o  135.951   1.8155  186.696   3.1264  191.183   4.9674  179.076   8.4357  138.222   1.7969  133.680   3.1552 4.542007 3.630980 
1 1 1    0   34    4 o  118.865   1.7970  139.754   2.6317  135.798   4.0120  147.296   7.6493  116.495   1.7220  121.235   3.1547 -4.740433 3.594086 
1 1 1    0   34    5 o  102.571   1.5084  104.600   1.9949  102.445   3.1795  108.230   5.3545  101.187   1.5711  103.956   2.5754 -2.768677 3.016778 
1 1 1    0   34    6 o   71.952   1.4109   51.525   1.2985   50.685   2.0552   52.967   3.5267   71.176   1.4437   72.728   2.4246 -1.552002 2.821855 
1 1 1    0   34    7 o  112.653   1.7395  124.556   2.4064  118.899   3.6403  135.589   7.0994  109.002   1.6698  116.304   3.0521 -7.302513 3.479012 
1 1 1    0   34    8 o   74.383   1.4075   53.829   1.3202   49.898   2.0275   61.167   3.7847   70.619   1.4355   78.146   2.4215 -7.527390 2.815077 
1 1 1    0   34    9 o   10.346   3.0230  -0.0903   0.7077   0.9800   0.9861  -2.8109   2.5068   10.588   3.7325   10.105   4.7563 0.4830637 6.045924 
1 1 1    0   34   10 o   47.752   2.0138   21.798   1.1317   19.885   1.6404   26.054   3.6495   44.568   1.8404   50.936   3.5825 -6.367992 4.027547 
1 1 1    0   34   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   34   12 o   37.484   1.6028   13.901   0.7307   13.511   1.1028   14.669   2.1658   36.738   1.5010   38.230   2.8325 -1.492092 3.205640 
1 1 1    0   34   13 o   55.911   1.6260   31.189   1.0708   30.898   1.5882   31.792   3.2870   55.558   1.4294   56.264   2.9211 -0.7061539 3.252057 
1 1 1    0   34   14 o   94.904   1.8556   91.514   2.0434   93.533   3.0321   87.340   6.2669   96.646   1.5686   93.163   3.3634 3.483650 3.711217 
1 1 1    0   34   15 o   80.768   1.7110   63.129   1.5433   59.566   2.1842   71.710   5.2593   77.128   1.4160   84.409   3.1153 -7.281746 3.422021 
1 1 1    0   34   16 o   36.036   2.1509   14.189   0.8189   15.867   1.1950   10.537   2.6020   39.801   1.5012   32.272   4.0314 7.529274 4.301837 
1 1 1    0   34   17 o  108.023   1.5935  117.121   2.4334  120.779   4.9736  113.618   4.7647  109.671   2.2675  106.375   2.2396 3.295380 3.187031 
1 1 1    0   34   18 o   68.452   1.3552   46.816   1.2966   44.854   2.3531   49.223   2.8877   66.880   1.7592   70.024   2.0619 -3.144455 2.710437 
1 1 1    0   34   19 o   47.238   1.4394   22.351   0.9406   21.934   1.6681   22.889   2.1565   46.758   1.7838   47.719   2.2596 -0.9608040 2.878843 
1 1 1    0   34   20 o   23.434   2.5315   5.7278   0.7546   5.9965   1.2564   5.3238   1.8893   24.396   2.5751   22.471   4.3593 1.924433 5.063082 
1 1 1    0   34   21 o   50.449   1.4221   25.660   1.0091   28.874   2.0275   22.475   2.0091   53.619   1.8907   47.279   2.1247 6.339779 2.844114 
1 1 1    0   34   22 o   42.315   1.6182   18.154   0.9197   18.693   1.5698   17.391   2.2211   43.135   1.8196   41.494   2.6764 1.641411 3.236331 
1 1 1    0   34   23 o   23.148   2.7356   5.5813   0.8220   5.6187   1.3824   5.5265   2.0275   23.545   2.9357   22.750   4.6168 0.7943745 5.471145 
1 1 1    0   34   24 o   62.912   1.4576   39.892   1.2953   39.810   2.5190   39.979   2.6665   62.860   2.0037   62.965   2.1174 -0.1058617 2.915189 
1 1 1    0   34   25 o   57.458   1.5282   33.328   1.2402   32.394   2.3931   34.333   2.5743   56.637   2.1127   58.280   2.2086 -1.643433 3.056340 
1 1 1    0   34   26 o   15.543   3.6953   2.4574   0.9379   2.2118   1.6251   2.7924   2.2180   14.629   4.8060   16.456   5.6146 -1.827004 7.390622 
1 1 1    0   34   27 o   20.264   3.0336   4.5196   0.8152   5.0627   1.3732   3.7263   2.0060   22.201   3.0927   18.327   5.2199 3.873604 6.067266 
1 1 1    0   34   28 o   24.982   2.7850   6.6478   0.9583   7.1885   1.8954   6.0948   1.9384   26.264   3.6085   23.699   4.2431 2.564163 5.569967 
1 1 1    0   34   29 o   17.193   3.6232   3.1736   0.8860   2.5958   1.4070   4.1564   2.3931   15.355   4.3709   19.031   5.7798 -3.675730 7.246453 
1 1 1    0   34   30 o   23.713   3.3383   6.3092   1.0300   6.5495   1.7142   5.9474   2.5805   24.973   3.4321   22.454   5.7270 2.518389 6.676670 
1 1 1    0   34   31 f   9.9163   3.1466  -0.4585   0.8827  -0.8049   1.5237   0.0184   2.0982   8.6062   3.9318   11.226   4.9138 -2.620280 6.293193 
1 1 1    0   34   32 o   13.026   3.4644   1.0523   0.9783  -0.8970   1.8801   3.1672   2.0398   9.5356   4.3610   16.516   5.3844 -6.980359 6.928897 
1 1 1    0   34   33 f   12.680   3.4617   0.8067   0.9669   2.2610   1.3609  -2.7617   3.3393   14.113   4.3734   11.247   5.3672 2.866160 6.923406 
1 1 1    0   34   34 o   15.292   3.8792   2.6891   1.1068   3.4068   1.9016   1.6896   2.6481   16.651   5.1716   13.933   5.7834 2.717671 7.758453 
1 1 1    0   34   35 o   12.722   3.6727   0.6545   1.1977   2.7587   2.1504  -1.9907   2.7034   15.170   5.4952   10.274   4.8744 4.896645 7.345497 
1 1 1    0   34   36 o   12.353   3.4110   1.5060   0.8528   1.2841   1.5544   1.7756   1.8893   11.678   4.5773   13.029   5.0586 -1.350805 6.822083 
1 1 1    0   35    1 o  106.666   1.3766  113.830   2.9368  113.830   2.9368  ?   ?   106.666   1.3766  ?   ?       ?      ? 
1 1 1    0   35    2 o   65.531   1.4299   44.364   1.1247   47.389   1.7357   38.796   3.1949   68.826   1.2609   62.236   2.5668 6.590008 2.859743 
1 1 1    0   35    3 o  113.568   1.6466  126.901   2.3036  121.799   3.4990  136.735   6.7430  110.327   1.5857  116.810   2.8863 -6.482826 3.293244 
1 1 1    0   35    4 o  141.556   1.9671  202.713   3.4818  207.682   5.4682  194.003   9.5846  144.044   1.8981  139.068   3.4460 4.975754 3.934188 
1 1 1    0   35    5 o   56.929   1.4082   31.590   0.9616   29.900   1.4254   35.095   2.9553   54.668   1.3037   59.190   2.4964 -4.522163 2.816329 
1 1 1    0   35    6 o   69.238   1.5090   50.090   1.3338   57.112   2.2333   39.678   3.3116   75.548   1.4781   62.928   2.6313 12.62056 3.018004 
1 1 1    0   35    7 o  115.101   1.7758  133.010   2.6268  133.829   4.2086  131.650   6.9888  115.626   1.8199  114.577   3.0498 1.049110 3.551566 
1 1 1    0   35    8 o   42.458   2.2613   15.969   1.1261   12.328   1.5821   24.963   3.9076   35.081   2.2549   49.835   3.9205 -14.75385 4.522698 
1 1 1    0   35    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   35   10 o   38.301   1.7110   13.217   0.6829   11.465   0.9155   18.361   2.6880   33.846   1.3524   42.757   3.1434 -8.910854 3.421942 
1 1 1    0   35   11 o   62.998   1.4219   39.242   1.1253   37.918   1.7418   41.659   3.1795   61.547   1.4150   64.448   2.4667 -2.901093 2.843767 
1 1 1    0   35   12 o   82.759   1.7464   69.244   1.6584   70.174   2.4361   67.261   5.1947   83.723   1.4549   81.796   3.1754 1.927238 3.492852 
1 1 1    0   35   13 o   32.018   1.9744   10.238   0.7659   10.107   1.1581   10.494   2.2610   31.760   1.8233   32.276   3.5026 -0.5163479 3.948727 
1 1 1    0   35   14 o   56.836   1.7419   32.369   1.1498   32.241   1.6927   32.640   3.5850   56.737   1.4917   56.936   3.1483 -0.1987686 3.483809 
1 1 1    0   35   15 o   23.160   2.6860   5.4364   0.6586   5.3115   0.9308   5.7385   2.2518   23.012   2.0225   23.308   4.9767 -0.2956810 5.371968 
1 1 1    0   35   16 o   28.702   2.1479   7.9876   0.7679   7.2499   1.1612   9.4280   2.2671   26.874   2.1605   30.530   3.7129 -3.656807 4.295771 
1 1 1    0   35   17 o   99.171   1.9283  100.155   2.3483  102.851   3.6372   95.244   6.6263  101.266   1.7959   97.076   3.4129 4.189423 3.856601 
1 1 1    0   35   18 o   57.853   1.4559   33.316   1.1649   31.242   2.0398   36.078   2.7156   55.799   1.8278   59.907   2.2666 -4.107590 2.911742 
1 1 1    0   35   19 o   23.790   2.5635   6.1224   0.7674   7.3267   1.3394   4.5066   1.7971   26.973   2.4828   20.606   4.4857 6.367720 5.126925 
1 1 1    0   35   20 o   31.592   1.8491   9.7766   0.7827   8.6108   1.2749   11.631   2.0275   29.261   2.1784   33.923   2.9884 -4.661821 3.698120 
1 1 1    0   35   21 o   8.9079   2.9581  -1.6513   0.8308  -2.2395   1.3240  -0.6605   2.2303   6.5891   3.1974   11.227   4.9778 -4.637554 5.916262 
1 1 1    0   35   22 o   21.392   2.8954   4.9456   0.7738   5.4467   1.2503   4.1318   2.0306   23.209   2.6936   19.575   5.1262 3.633942 5.790800 
1 1 1    0   35   23 f   31.967   2.0159   10.334   0.8611   10.178   1.4377   10.568   2.1473   31.753   2.2638   32.181   3.3363 -0.4278393 4.031859 
1 1 1    0   35   24 o   40.602   1.6507   16.812   0.9185   17.692   1.6374   15.689   2.0920   41.891   1.9543   39.313   2.6607 2.577831 3.301323 
1 1 1    0   35   25 o   58.795   1.6018   34.955   1.3146   34.505   2.3962   35.503   2.9123   58.442   2.0500   59.148   2.4618 -0.7067947 3.203634 
1 1 1    0   35   26 o   19.654   3.1834   4.2277   0.8660   4.3561   1.7664   4.1042   1.6988   19.941   4.5309   19.366   4.4729 0.5751209 6.366778 
1 1 1    0   35   27 o   21.261   3.1904   4.6937   0.8713   3.6342   1.3763   6.5219   2.3747   18.320   3.8754   24.202   5.0690 -5.881897 6.380719 
1 1 1    0   35   28 o   22.641   3.4346   5.8016   1.0382   6.5495   1.7572   4.7217   2.5375   25.059   3.5060   20.222   5.9071 4.836939 6.869218 
1 1 1    0   35   29 o   24.166   2.7642   6.4671   0.8427   7.1977   1.4285   5.4159   2.0552   26.438   2.7016   21.895   4.8233 4.543537 5.528376 
1 1 1    0   35   30 o   30.793   2.3777   9.7144   0.9429   8.9088   1.4807   11.127   2.5958   29.419   2.5165   32.167   4.0350 -2.747196 4.755419 
1 1 1    0   35   31 o   17.621   3.5323   3.5034   0.9552   2.0982   1.7664   5.1579   2.0797   14.130   4.9940   21.112   4.9969 -6.982092 7.064620 
1 1 1    0   35   32 o   13.385   3.8107   1.4954   1.0865   1.2749   1.9231   1.7818   2.4975   12.571   5.0374   14.198   5.7194 -1.627426 7.621482 
1 1 1    0   35   33 o   22.815   2.6374   5.3739   0.7989   4.1011   1.2626   7.5663   2.1750   19.588   3.2229   26.043   4.1758 -6.454798 5.274839 
1 1 1    0   35   34 o   12.555   3.6243   0.9117   1.0658  -0.5407   2.0091   2.5528   2.2702   10.092   4.5831   15.017   5.6158 -4.924320 7.248612 
1 1 1    0   35   35 o   23.870   3.3563   6.8280   1.1101   5.4528   2.1780   8.2575   2.2641   20.832   5.2308   26.908   4.2070 -6.076120 6.712665 
1 1 1    0   35   36 o   9.0839   3.0975  -1.9922   0.9445  -3.3178   1.4561   0.4547   2.6880   6.0479   3.0126   12.120   5.4132 -6.071928 6.195027 
1 1 1    0   36    0 o  121.874   1.9774  148.617   4.8200  148.617   4.8200  ?   ?   121.874   1.9774  ?   ?       ?      ? 
1 1 1    0   36    1 o   71.812   1.3497   51.597   1.9384   51.597   1.9384  ?   ?    71.812   1.3497  ?   ?       ?      ? 
1 1 1    0   36    2 o  168.859   1.9930  285.471   6.7307  285.471   6.7307  ?   ?   168.859   1.9930  ?   ?       ?      ? 
1 1 1    0   36    3 o   66.079   1.6501   45.268   1.2868   48.402   1.9630   39.303   3.7355   69.551   1.4112   62.607   2.9833 6.943382 3.300253 
1 1 1    0   36    4 o  102.749   1.8769  104.751   2.2773  102.740   3.3731  108.930   7.0103  101.316   1.6646  104.183   3.3644 -2.866577 3.753704 
1 1 1    0   36    5 o  104.540   1.9483  112.231   2.4781  118.395   3.8461  101.066   6.9673  108.752   1.7683  100.328   3.4723 8.424377 3.896608 
1 1 1    0   36    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   36    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   36    8 o  106.465   1.6086  110.937   2.0849  105.253   3.1273  122.305   6.2546  102.539   1.5249  110.391   2.8329 -7.852356 3.217277 
1 1 1    0   36    9 o   52.590   1.4420   27.562   0.9090   27.255   1.3640   28.176   2.7249   52.184   1.3069   52.996   2.5708 -0.8115311 2.883933 
1 1 1    0   36   10 o   70.120   1.5256   49.325   1.2680   49.398   1.8954   49.177   3.8308   70.250   1.3491   69.990   2.7367 0.2605896 3.051121 
1 1 1    0   36   11 o   44.156   1.5804   18.121   0.8160   15.661   1.1643   23.885   2.7279   39.550   1.4719   48.763   2.7971 -9.213768 3.160764 
1 1 1    0   36   12 o   60.922   1.6384   33.110   1.0990   27.433   1.5022   48.584   4.0950   52.341   1.4350   69.503   2.9459 -17.16251 3.276809 
1 1 1    0   36   13 o   99.443   1.8345   99.880   2.2062  100.998   3.3577   97.739   6.4328  100.398   1.6722   98.488   3.2657 1.909210 3.668973 
1 1 1    0   36   14 o   84.511   1.6687   71.585   1.7139   71.280   2.6051   72.174   5.0104   84.350   1.5442   84.672   2.9587 -0.3215256 3.337458 
1 1 1    0   36   15 o   14.105   3.6384   0.7738   0.7492  -0.4792   0.9984   4.5404   3.0013   7.2918   3.2768   20.918   6.4972 -13.62660 7.276774 
1 1 1    0   36   16 o   36.335   2.2776   12.475   0.9107   11.262   1.2657   15.587   3.2471   33.503   1.8889   39.167   4.1452 -5.664242 4.555261 
1 1 1    0   36   17 o   24.358   3.1061   6.4593   0.7959   6.8966   1.1397   5.4467   2.6388   26.197   2.1753   22.520   5.8189 3.676678 6.212193 
1 1 1    0   36   18 o   38.562   2.1489   16.177   0.9504   18.521   1.4684   11.876   2.6941   42.965   1.7089   34.160   3.9434 8.804218 4.297720 
1 1 1    0   36   19 o   32.788   1.7493   10.794   0.7942   10.531   1.4100   11.133   1.8186   32.359   2.1787   33.217   2.7375 -0.8578491 3.498677 
1 1 1    0   36   20 o   42.955   1.4918   18.426   0.8500   17.897   1.3978   19.246   2.1688   42.225   1.6551   43.684   2.4824 -1.458813 2.983582 
1 1 1    0   36   21 o   22.034   2.4325   5.0266   0.7347   5.8552   1.4991   4.2301   1.4408   24.020   3.1206   20.049   3.7324 3.970583 4.865078 
1 1 1    0   36   22 o   22.704   2.9198   5.4322   0.8408   5.5173   1.3670   5.2961   2.1842   23.309   2.9325   22.100   5.0500 1.208876 5.839650 
1 1 1    0   36   23 o   32.989   2.1544   11.070   0.9777   10.930   1.7172   11.256   2.2702   32.829   2.6154   33.149   3.4242 -0.3204727 4.308786 
1 1 1    0   36   24 o   54.845   1.5547   30.158   1.1795   28.278   2.0675   32.655   2.7464   52.938   1.9527   56.752   2.4196 -3.813984 3.109307 
1 1 1    0   36   25 o   29.544   2.2006   9.2367   0.8699   12.826   1.7695   5.7661   1.7111   35.506   2.4918   23.583   3.6279 11.92323 4.401220 
1 1 1    0   36   26 o   11.912   3.3682   0.8993   0.8564   0.8724   1.6650   0.9277   1.7633   11.750   4.6960   12.075   4.8298 -0.3250675 6.736454 
1 1 1    0   36   27 o   15.018   3.3430   2.3928   0.7754   1.9907   1.3517   2.9338   1.8186   13.707   4.3763   16.329   5.0547 -2.621753 6.685994 
1 1 1    0   36   28 o   12.478   3.5845   0.0741   1.1306   2.0767   1.7787  -3.4191   3.1027   14.252   5.0140   10.705   5.1240 3.547754 7.169024 
1 1 1    0   36   29 o   63.524   1.7272   40.827   1.4471   38.692   2.3501   44.249   3.7663   61.712   1.9041   65.336   2.8822 -3.623547 3.454392 
1 1 1    0   36   30 f   13.892   3.5277   1.9490   0.8525   1.6773   1.4346   2.3470   2.1012   12.812   4.5034   14.973   5.4312 -2.160431 7.055388 
1 1 1    0   36   31 o   18.599   3.7370   4.1366   1.0179   4.6356   1.5852   3.2410   2.8447   20.350   4.0383   16.848   6.2892 3.501663 7.474022 
1 1 1    0   36   32 o   25.893   3.5496   7.9602   1.2199   8.6845   2.1412   7.0011   2.8355   28.242   3.7908   23.544   6.0023 4.697874 7.099162 
1 1 1    0   36   33 o   20.503   3.5016   5.1774   1.0053   5.8829   1.7818   4.2639   2.3071   22.713   4.0696   18.293   5.6994 4.420799 7.003198 
1 1 1    0   36   34 o   13.984   4.1763   1.6086   1.3633   1.9814   2.1166   0.9339   3.8308   13.689   5.3462   14.279   6.4175 -0.5901966 8.352628 
1 1 1    0   36   35 o   14.802   4.0050   2.5217   1.2131   3.3454   2.2364   1.5452   2.6511   16.125   5.6271   13.479   5.7005 2.646369 8.009980 
1 1 1    0   37    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   37    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   37    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   37    4 o   81.547   1.6383   67.805   1.5789   70.094   2.3808   63.299   4.6879   83.685   1.4225   79.410   2.9517 4.275383 3.276574 
1 1 1    0   37    5 o  131.933   2.0387  175.085   3.3136  175.927   5.1057  173.528   9.4402  132.525   1.9263  131.341   3.5938 1.183487 4.077494 
1 1 1    0   37    6 o  110.467   1.7039  122.685   2.3597  123.494   3.6925  121.252   6.5372  111.054   1.6625  109.880   2.9747 1.173836 3.407748 
1 1 1    0   37    7 o   73.800   1.5711   54.478   1.3834   54.236   2.0736   54.964   4.1564   73.608   1.4085   73.991   2.8087 -0.3823471 3.142133 
1 1 1    0   37    8 o   40.272   1.7705   17.146   0.8157   18.782   1.2319   13.938   2.4146   43.315   1.4220   37.229   3.2428 6.085739 3.540919 
1 1 1    0   37    9 o  188.835   2.5113  357.828   5.8358  354.708   8.9487  363.675   16.776  188.031   2.3796  189.639   4.4232 -1.608261 5.022640 
1 1 1    0   37   10 o   88.673   1.7397   77.382   1.8222   74.456   2.6849   83.561   5.6709   86.220   1.5570   91.126   3.1116 -4.906067 3.479392 
1 1 1    0   37   11 o   36.344   1.9594   12.044   0.8202   10.052   1.1520   16.970   2.8477   31.667   1.8189   41.020   3.4711 -9.352940 3.918839 
1 1 1    0   37   12 o   54.526   1.5459   30.589   1.0363   32.434   1.6251   27.341   2.8600   56.908   1.4278   52.144   2.7424 4.764194 3.091858 
1 1 1    0   37   13 o   61.919   1.6031   39.390   1.2235   41.592   1.9200   35.522   3.3731   64.434   1.4899   59.405   2.8390 5.028095 3.206214 
1 1 1    0   37   14 o   80.360   1.8629   65.557   1.7619   66.687   2.6358   63.280   5.3146   81.567   1.6157   79.153   3.3571 2.414474 3.725710 
1 1 1    0   37   15 o   52.096   1.7213   29.132   1.0668   33.439   1.6896   21.756   2.8938   57.767   1.4624   46.426   3.1166 11.34072 3.442670 
1 1 1    0   37   16 o   39.090   2.3137   15.325   1.0077   15.120   1.4438   15.799   3.3362   38.812   1.8600   39.368   4.2372 -0.5558395 4.627435 
1 1 1    0   37   17 o   51.332   1.9339   27.275   1.1350   28.530   1.6835   24.677   3.4836   53.337   1.5781   49.326   3.5312 4.011101 3.867823 
1 1 1    0   37   18 o   65.168   1.9285   41.862   1.3204   40.590   1.8248   45.192   4.7770   63.631   1.4339   66.705   3.5806 -3.074490 3.857074 
1 1 1    0   37   19 o   18.792   3.7203   3.1630   0.7996   2.2610   1.0783   5.7508   3.0935   14.616   3.6867   22.968   6.4631 -8.351990 7.440698 
1 1 1    0   37   20 o   40.522   1.6639   16.635   0.9438   17.624   1.7848   15.526   2.0029   41.836   2.1331   39.208   2.5543 2.627884 3.327837 
1 1 1    0   37   21 o   13.434   3.0097   1.5692   0.7122   0.1874   1.3210   3.1857   1.5452   9.6466   4.0491   17.222   4.4541 -7.575133 6.019451 
1 1 1    0   37   22 o   23.133   2.8881   5.9715   0.7689   6.7123   1.1858   4.6049   2.1873   25.769   2.3008   20.497   5.2983 5.272017 5.776278 
1 1 1    0   37   23 o   28.430   2.5009   7.9875   0.9691   5.8859   1.6067   11.182   2.4422   23.947   3.3546   32.913   3.7102 -8.965614 5.001859 
1 1 1    0   37   24 o   41.960   1.7398   18.193   1.0042   20.757   1.8770   15.243   2.1596   45.292   2.0721   38.627   2.7955 6.664948 3.479683 
1 1 1    0   37   25 f   24.956   2.4995   6.4426   0.8751   6.2577   1.6189   6.6601   1.9046   24.627   3.2869   25.285   3.7663 -0.6579514 4.998923 
1 1 1    0   37   26 o   17.441   3.1191   3.2830   0.8529   1.1981   1.6466   5.5235   1.7695   12.290   4.7327   22.593   4.0640 -10.30279 6.238157 
1 1 1    0   37   27 o   18.241   3.2601   3.7097   0.8314   3.6772   1.4868   3.7509   1.8862   18.267   4.1613   18.215   5.0195 0.5236626E-01 6.520126 
1 1 1    0   37   28 o   15.947   3.5921   2.8192   0.9164   2.2886   1.7480   3.4038   1.9261   14.629   4.9844   17.264   5.1738 -2.634757 7.184166 
1 1 1    0   37   29 o   13.531   3.5869   1.7400   0.9001   1.7449   1.5022   1.7326   2.2456   13.047   4.6060   14.014   5.4999 -0.9670343 7.173848 
1 1 1    0   37   30 o   34.761   2.2586   12.697   1.1075   12.131   2.1043   13.326   2.3378   33.998   3.0948   35.524   3.2905 -1.525948 4.517156 
1 1 1    0   37   31 o   12.566   3.6039   1.2225   0.9028   0.9646   1.3885   1.7019   2.5805   10.979   4.3198   14.152   5.7698 -3.172274 7.207721 
1 1 1    0   37   32 o   10.083   3.1428  -0.0070   0.8739  -0.0891   1.7633   0.0737   1.7326   10.010   4.4339   10.156   4.4551 -0.1458015 6.285533 
1 1 1    0   37   33 o   44.592   2.1259   20.998   1.2576   20.303   2.0767   22.066   3.1887   44.192   2.3496   44.992   3.5437 -0.7998199 4.251841 
1 1 1    0   37   34 o   11.363   3.7830  -0.2671   1.0723  -0.5837   1.4469   0.6390   4.1411   8.4212   3.8415   14.304   6.5182 -5.883124 7.565969 
1 1 1    0   38    0 o   32.037   1.8650   10.273   1.1950   10.273   1.1950  ?   ?    32.037   1.8650  ?   ?       ?      ? 
1 1 1    0   38    1 o  104.103   1.4371  108.484   2.9921  108.484   2.9921  ?   ?   104.103   1.4371  ?   ?       ?      ? 
1 1 1    0   38    2 o   86.600   1.3267   75.061   2.2979   75.061   2.2979  ?   ?    86.600   1.3267  ?   ?       ?      ? 
1 1 1    0   38    3 o   94.702   1.7647   91.351   2.0148   94.350   3.0812   85.684   5.8214   97.072   1.5871   92.333   3.1524 4.739235 3.529391 
1 1 1    0   38    4 o   90.828   1.5479   83.863   1.8193   87.678   2.9768   77.866   4.6787   93.575   1.5906   88.080   2.6559 5.494728 3.095767 
1 1 1    0   38    5 o  123.654   2.0434  154.685   2.9294  156.678   4.3315  150.522   9.0501  125.070   1.7316  122.238   3.7018 2.832443 4.086830 
1 1 1    0   38    6 o   73.440   1.5726   53.530   1.4238   52.252   2.1750   55.953   4.1226   72.239   1.5054   74.641   2.7616 -2.402031 3.145292 
1 1 1    0   38    7 o   12.996   3.1287   1.5173   0.6299   1.3210   0.9708   1.8801   1.7940   11.579   3.7100   14.414   5.0390 -2.834747 6.257385 
1 1 1    0   38    8 o  107.805   1.7835  117.195   2.3309  118.241   3.5512  115.197   6.7830  108.641   1.6344  106.969   3.1705 1.672394 3.567003 
1 1 1    0   38    9 o   11.744   3.0541   0.1322   0.5655  -0.9892   0.7619   3.3608   2.1934   5.3915   2.5707   18.096   5.5410 -12.70445 6.108284 
1 1 1    0   38   10 o   30.803   2.4565   10.046   0.7807   10.675   1.1028   8.5217   2.6726   32.639   1.6895   28.967   4.6133 3.672163 4.912942 
1 1 1    0   38   11 o   77.885   1.6861   59.969   1.5402   58.193   2.2641   63.747   4.8169   76.217   1.4853   79.553   3.0275 -3.335159 3.372193 
1 1 1    0   38   12 o   89.033   1.8318   80.121   1.8041   80.723   2.5897   78.738   5.9474   89.765   1.4425   88.302   3.3677 1.463249 3.663581 
1 1 1    0   38   13 o   70.805   1.7727   53.001   1.4172   57.585   2.1166   43.715   4.2885   75.816   1.3959   65.794   3.2590 10.02218 3.545402 
1 1 1    0   38   14 o   67.827   1.9342   48.309   1.4382   51.401   2.0951   41.540   4.5865   71.617   1.4627   64.037   3.5811 7.580070 3.868355 
1 1 1    0   38   15 o   45.571   1.7747   19.738   0.9610   17.550   1.3947   24.585   3.0904   41.828   1.6672   49.313   3.1335 -7.485329 3.549361 
1 1 1    0   38   16 o   15.535   3.3576   1.7568   0.7940   0.0799   1.1766   5.2378   2.4422   8.9941   3.8004   22.077   5.5363 -13.08250 6.715214 
1 1 1    0   38   17 o   39.107   2.1809   15.691   0.9041   15.987   1.2749   14.970   3.1089   39.919   1.5968   38.295   4.0591 1.623936 4.361861 
1 1 1    0   38   18 o   22.812   3.8547   4.9588   0.8792   4.4298   1.1459   6.7031   3.7786   20.937   2.7365   24.687   7.2075 -3.749788 7.709486 
1 1 1    0   38   19 o   42.513   2.0793   17.960   1.0243   17.332   1.4930   19.332   3.2625   41.528   1.7976   43.498   3.7501 -1.969868 4.158658 
1 1 1    0   38   20 o   28.685   2.9918   8.3100   0.9183   7.8459   1.2995   9.4280   3.1304   27.874   2.3309   29.496   5.5109 -1.622210 5.983621 
1 1 1    0   38   21 o   32.676   1.7565   10.913   0.7736   11.422   1.3363   10.214   1.8371   33.661   1.9849   31.690   2.8985 1.971109 3.512991 
1 1 1    0   38   22 f   26.429   2.7161   6.9770   0.9497   4.5404   1.5667   10.727   2.4115   20.628   3.9386   32.231   3.7410 -11.60308 5.432107 
1 1 1    0   38   23 o   34.414   2.1766   12.230   1.0030   12.604   1.7080   11.698   2.4299   35.220   2.4248   33.607   3.6153 1.613663 4.353125 
1 1 1    0   38   24 o   72.920   1.4890   53.896   1.4944   54.169   2.6419   53.542   3.4406   73.255   1.8032   72.585   2.3701 0.6707840 2.978079 
1 1 1    0   38   25 o   24.353   2.6508   6.2610   0.8776   4.7063   1.6343   8.0640   1.8954   20.830   4.0681   27.876   3.3997 -7.046415 5.301610 
1 1 1    0   38   26 o   67.699   1.5974   47.268   1.4922   52.414   2.7679   41.248   3.2379   71.917   1.9244   63.480   2.5503 8.436287 3.194869 
1 1 1    0   38   27 o   14.793   3.4604   2.3151   0.8761   3.0259   1.5882   1.4408   1.9538   16.404   4.6358   13.182   5.1389 3.222525 6.920872 
1 1 1    0   38   28 o   55.495   1.5777   31.369   1.2296   29.276   2.2641   33.856   2.6911   53.544   2.1142   57.445   2.3423 -3.901321 3.155332 
1 1 1    0   38   29 o   69.244   1.7120   48.558   1.6449   42.572   2.8723   56.580   3.8492   64.474   2.2275   74.013   2.6003 -9.539146 3.423961 
1 1 1    0   38   30 o   23.587   3.5382   6.4657   1.1095   6.0211   1.8954   7.0932   2.6757   23.071   4.2685   24.103   5.6440 -1.032801 7.076403 
1 1 1    0   38   31 o   15.578   3.4996   2.8628   0.8755   3.1795   1.6159   2.4883   1.9108   16.402   4.6891   14.753   5.1962 1.648439 6.999130 
1 1 1    0   38   32 o   47.693   2.0970   24.038   1.3934   23.366   2.5190   24.871   3.1181   47.206   2.6682   48.180   3.2358 -0.9745293 4.194014 
1 1 1    0   38   33 o   14.125   3.7412   2.2558   1.0053   2.3869   1.7818   2.0859   2.3071   14.237   5.0173   14.014   5.5509 0.2229776 7.482360 
1 1 1    0   38   34 o   10.329   3.4622  -1.0150   1.1324  -1.2165   1.7111  -0.6205   3.3485   8.4381   3.9609   12.221   5.6796 -3.782453 6.924327 
1 1 1    0   39    1 o   18.815   1.9756   3.5482   0.7434   3.5482   0.7434  ?   ?    18.815   1.9756  ?   ?       ?      ? 
1 1 1    0   39    2 o  113.680   1.4187  129.389   3.2256  129.389   3.2256  ?   ?   113.680   1.4187  ?   ?       ?      ? 
1 1 1    0   39    3 o  136.104   2.1572  184.596   3.4242  181.451   5.0350  191.281   10.703  134.556   1.8710  137.652   3.8876 -3.096329 4.314433 
1 1 1    0   39    4 o   81.045   1.7050   68.171   1.7173   74.161   2.7464   58.174   4.5834   86.045   1.5959   76.046   3.0136 9.999161 3.410075 
1 1 1    0   39    5 o  140.627   1.9369  199.957   3.3625  202.789   5.2070  194.795   9.4925  142.240   1.8304  139.014   3.4142 3.226242 3.873893 
1 1 1    0   39    6 o   73.260   1.7358   54.341   1.6789   56.033   2.7986   51.803   4.1963   74.763   1.8716   71.758   2.9240 3.005096 3.471697 
1 1 1    0   39    7 o   92.230   1.7333   85.760   1.9369   86.471   2.9491   84.400   5.6433   92.905   1.5872   91.556   3.0819 1.349251 3.466558 
1 1 1    0   39    8 o   41.095   1.7973   17.271   0.8286   17.765   1.2073   16.189   2.6419   42.116   1.4333   40.073   3.2964 2.043732 3.594519 
1 1 1    0   39    9 o   67.191   1.6215   44.232   1.2437   42.412   1.7910   48.369   4.0704   65.075   1.3761   69.307   2.9365 -4.232048 3.242943 
1 1 1    0   39   10 o   77.580   1.6356   58.359   1.4008   55.287   1.9722   65.891   4.8353   74.298   1.3272   80.861   2.9899 -6.562767 3.271237 
1 1 1    0   39   11 o   58.856   1.6207   35.093   1.1628   35.740   1.7848   33.884   3.3362   59.722   1.4943   57.991   2.8765 1.730766 3.241457 
1 1 1    0   39   12 o   34.176   2.2220   10.855   0.8281   9.5754   1.1397   14.257   3.0290   30.893   1.8446   37.459   4.0431 -6.566336 4.444011 
1 1 1    0   39   13 o   20.256   3.3683   4.7975   0.7915   5.8399   1.0783   1.9200   2.9768   24.101   2.2370   16.412   6.3543 7.689425 6.736590 
1 1 1    0   39   14 o  113.463   2.0487  128.672   2.7417  126.195   4.0612  133.819   8.4388  112.127   1.8110  114.799   3.6755 -2.672417 4.097385 
1 1 1    0   39   15 o   29.950   2.4474   8.6031   0.9055   7.5018   1.3486   10.853   2.7556   27.292   2.4707   32.607   4.2255 -5.314175 4.894789 
1 1 1    0   39   16 o   35.419   2.2444   12.274   0.8239   11.735   1.1274   13.735   3.0597   34.195   1.6485   36.642   4.1751 -2.447048 4.488770 
1 1 1    0   39   17 o   27.295   3.0857   7.4752   0.9255   6.9796   1.3240   8.6262   3.0751   26.299   2.5172   28.290   5.6347 -1.990803 6.171421 
1 1 1    0   39   18 o   50.663   2.5493   27.580   1.2877   29.298   1.7940   23.212   4.5619   54.010   1.6609   47.317   4.8206 6.692337 5.098651 
1 1 1    0   39   19 o   37.252   2.6773   14.669   1.0708   15.317   1.5360   13.179   3.5359   38.999   1.9693   35.506   4.9793 3.492924 5.354570 
1 1 1    0   39   20 o   49.423   2.3673   26.889   1.1876   29.460   1.6896   20.807   3.9967   54.142   1.5603   44.705   4.4701 9.437317 4.734574 
1 1 1    0   39   21 o   35.557   3.1391   12.225   1.0042   11.339   1.2933   15.305   4.4913   33.528   1.9287   37.586   5.9746 -4.058483 6.278205 
1 1 1    0   39   22 o   30.608   3.7763   11.384   1.0517   12.666   1.4377   7.8920   3.9168   35.391   2.0312   25.824   7.2743 9.566391 7.552575 
1 1 1    0   39   23 o   42.905   1.8212   18.514   1.0657   17.212   1.8094   20.380   2.5928   41.203   2.1957   44.606   2.9063 -3.402309 3.642496 
1 1 1    0   39   24 f   32.068   2.1323   10.695   0.9491   11.913   1.7940   9.3266   2.0152   34.137   2.6277   29.998   3.3589 4.139013 4.264622 
1 1 1    0   39   25 o   44.096   1.7766   20.148   1.0537   21.507   1.8309   18.306   2.4822   46.053   1.9878   42.140   2.9452 3.913136 3.553246 
1 1 1    0   39   26 o   11.387   3.4820   0.2318   0.9458   0.5192   1.4531  -0.3041   2.7095   10.449   4.3063   12.325   5.4728 -1.876076 6.963945 
1 1 1    0   39   27 o   33.568   2.2760   11.587   0.9363   11.090   1.4223   12.546   2.7402   32.952   2.1582   34.185   4.0079 -1.233063 4.552085 
1 1 1    0   39   28 o   23.151   3.2850   5.9771   1.0556   4.5496   1.9753   7.6155   2.2671   19.830   4.9826   26.471   4.2822 -6.641130 6.569933 
1 1 1    0   39   29 o   18.706   3.5877   4.1016   1.0098   2.5559   1.9016   5.8522   2.1535   15.063   5.1952   22.348   4.9493 -7.285068 7.175375 
1 1 1    0   39   30 o   27.782   3.2857   8.4881   1.2176   5.6003   2.0306   12.813   3.0413   21.837   4.7805   33.726   4.5088 -11.88863 6.571361 
1 1 1    0   39   31 o   15.053   3.4857   2.6683   0.8542   2.8570   1.4746   2.4084   2.0306   15.556   4.4898   14.549   5.3330 1.007481 6.971352 
1 1 1    0   39   32 o   29.697   2.9446   10.167   1.0983   10.721   1.8371   9.3419   2.7310   31.732   2.8946   27.662   5.1288 4.069643 5.889284 
1 1 1    0   39   33 o   14.128   3.7695   1.8305   1.1285   3.0720   1.6589  -0.8110   3.5297   15.812   4.8142   12.444   5.8018 3.368417 7.539063 
1 1 1    0   40    0 o   68.185   1.6445   46.538   2.2426   46.538   2.2426  ?   ?    68.185   1.6445  ?   ?       ?      ? 
1 1 1    0   40    1 o   47.403   1.1859   22.493   1.1244   22.493   1.1244  ?   ?    47.403   1.1859  ?   ?       ?      ? 
1 1 1    0   40    2 o   49.412   1.1222   24.438   1.1090   24.438   1.1090  ?   ?    49.412   1.1222  ?   ?       ?      ? 
1 1 1    0   40    3 f   39.553   1.2116   15.661   0.9585   15.661   0.9585  ?   ?    39.553   1.2116  ?   ?       ?      ? 
1 1 1    0   40    4 o   50.046   1.6575   24.798   0.9533   24.201   1.3855   26.115   3.0566   49.158   1.4092   50.933   3.0007 -1.774269 3.315085 
1 1 1    0   40    5 o   46.917   1.6763   22.063   0.9287   21.977   1.3824   22.238   2.8293   46.841   1.4756   46.994   3.0103 -0.1534882 3.352515 
1 1 1    0   40    6 o   76.982   1.6208   59.797   1.4982   60.392   2.2671   58.638   4.4175   77.646   1.4599   76.319   2.8941 1.327385 3.241516 
1 1 1    0   40    7 o   70.165   1.5809   47.855   1.3341   44.691   1.9753   54.439   4.1103   66.790   1.4787   73.539   2.7946 -6.749756 3.161757 
1 1 1    0   40    8 o   21.180   3.0132   4.1026   0.7186   3.1949   1.0015   6.4082   2.5436   17.812   2.8112   24.547   5.3304 -6.735373 6.026325 
1 1 1    0   40    9 o   17.449   3.4387   2.6075   0.6961   1.6435   0.9431   5.3238   2.6573   12.585   3.5774   22.313   5.8737 -9.728594 6.877416 
1 1 1    0   40   10 o   16.436   3.3375   2.7539   0.7453   3.1764   1.0537   1.7326   2.5467   17.477   3.1276   15.396   5.8970 2.081154 6.675088 
1 1 1    0   40   11 o   47.880   1.8078   24.263   1.0047   26.616   1.5329   19.790   2.9153   51.530   1.4874   44.231   3.2956 7.299007 3.615695 
1 1 1    0   40   12 o   90.231   1.7073   85.246   1.9052   94.040   3.0536   70.656   5.0657   96.838   1.5766   83.623   3.0289 13.21453 3.414672 
1 1 1    0   40   13 o   39.878   2.2211   16.474   0.9612   17.062   1.3793   15.123   3.1703   41.240   1.6723   38.517   4.1155 2.723133 4.442270 
1 1 1    0   40   14 f   22.131   3.2285   5.3072   0.8029   5.6617   1.1612   4.5128   2.6020   23.707   2.4491   20.555   5.9745 3.151497 6.456969 
1 1 1    0   40   15 f   24.979   3.5987   6.1659   0.8811   5.7170   1.1704   7.5325   3.5635   23.811   2.4577   26.147   6.7647 -2.335320 7.197348 
1 1 1    0   40   16 o   14.766   3.7792   1.8396   0.9091   2.0367   1.3148   1.3978   2.9460   14.037   4.2884   15.495   6.2242 -1.458198 7.558478 
1 1 1    0   40   17 o   29.497   3.4386   9.9480   0.9737   10.896   1.3609   7.5633   3.4222   32.894   2.0686   26.099   6.5587 6.794691 6.877210 
1 1 1    0   40   18 o   21.756   3.7995   5.0004   0.9968   5.0534   1.4193   4.8753   3.3485   22.270   3.1865   21.243   6.8987 1.026821 7.599051 
1 1 1    0   40   19 o   50.682   2.5577   27.719   1.2513   29.248   1.7172   23.611   4.6111   53.938   1.5919   47.425   4.8614 6.513081 5.115427 
1 1 1    0   40   20 o   39.463   2.9448   18.056   1.1317   20.515   1.6128   12.273   3.7939   45.124   1.7871   33.802   5.6119 11.32182 5.889606 
1 1 1    0   40   21 o   36.814   3.7759   15.948   1.2201   17.271   1.6620   12.294   4.5896   41.330   2.0106   32.298   7.2792 9.031864 7.551768 
1 1 1    0   40   22 o   13.751   4.0813   0.8601   0.9671   0.2150   1.2995   2.7371   3.7816   9.5431   4.0113   17.960   7.1090 -8.416663 8.162654 
1 1 1    0   40   23 o   23.047   4.5056   5.6786   1.1895   5.4374   1.5667   6.4389   4.9398   22.892   3.4220   23.202   8.3361 -0.3104362 9.011177 
1 1 1    0   40   24 o   22.455   2.8112   5.2240   0.8514   4.1963   1.4285   6.7400   2.1074   19.715   3.7579   25.196   4.1820 -5.481277 5.622333 
1 1 1    0   40   25 o   29.929   2.4970   9.2156   0.9577   8.6446   1.5053   10.214   2.6327   29.011   2.5944   30.847   4.2673 -1.836765 4.994052 
1 1 1    0   40   26 o   17.651   3.7100   3.5547   1.0691   4.7278   1.7633   1.7480   2.7156   20.528   4.4214   14.775   5.9588 5.752720 7.419996 
1 1 1    0   40   27 o   35.155   2.5305   13.633   1.1655   16.589   2.1012   9.9502   2.6173   40.081   2.6212   30.229   4.3292 9.852705 5.060953 
1 1 1    0   40   28 o   28.557   2.5375   8.3074   0.8804   7.3789   1.3056   10.230   2.7034   26.732   2.4420   30.382   4.4489 -3.650305 5.075075 
1 1 1    0   40   29 o   63.227   1.6078   41.146   1.4001   40.575   2.4668   41.896   3.2379   62.969   1.9588   63.485   2.5501 -0.5162239 3.215566 
1 1 1    0   40   30 o   10.809   3.5522  -0.9693   1.2289  -0.4547   1.9476  -1.8493   3.3300   10.002   4.5310   11.617   5.4720 -1.614841 7.104425 
1 1 1    0   40   31 o   38.917   2.2678   16.245   1.2417   15.738   2.3286   16.825   2.6604   38.411   3.0311   39.423   3.3741 -1.011471 4.535660 
1 1 1    0   40   32 o   23.571   3.3340   6.6708   1.0712   6.7830   2.2057   6.5649   2.0828   23.674   4.8257   23.468   4.6016 0.2064419 6.667960 
1 1 1    0   41    1 o   15.850   2.4809   2.5252   0.7864   2.5252   0.7864  ?   ?    15.850   2.4809  ?   ?       ?      ? 
1 1 1    0   41    2 o   35.891   1.3695   12.902   0.9830   12.902   0.9830  ?   ?    35.891   1.3695  ?   ?       ?      ? 
1 1 1    0   41    3 o   35.796   1.3774   12.835   0.9861   12.835   0.9861  ?   ?    35.796   1.3774  ?   ?       ?      ? 
1 1 1    0   41    4 o   15.290   2.8877   2.3930   0.6687   3.4836   0.9431  -0.2642   2.2979   18.612   2.5336   11.968   5.1899 6.643697 5.775352 
1 1 1    0   41    5 o   45.000   1.7896   20.617   0.9448   21.098   1.4131   19.645   2.8508   45.884   1.5399   44.116   3.2311 1.768204 3.579241 
1 1 1    0   41    6 f   47.783   1.7364   20.829   0.9213   17.793   1.2718   28.806   3.3423   42.137   1.5091   53.429   3.1278 -11.29170 3.472869 
1 1 1    0   41    7 o   27.925   2.8848   8.6392   0.8298   9.5386   1.2104   6.6785   2.6388   30.827   1.9632   25.024   5.4254 5.803509 5.769625 
1 1 1    0   41    8 o   67.280   1.7480   46.911   1.4247   50.058   2.2149   41.235   3.9936   70.663   1.5672   63.897   3.1250 6.766178 3.495993 
1 1 1    0   41    9 o   60.968   1.6732   38.870   1.1384   41.328   1.6742   33.648   3.5574   64.227   1.3034   57.710   3.0821 6.517757 3.346392 
1 1 1    0   41   10 o   10.388   3.1650   0.1841   0.6505   0.3133   0.8909  -0.1659   2.4115   8.4319   3.4079   12.344   5.3344 -3.912361 6.330011 
1 1 1    0   41   11 o   33.709   2.0273   11.182   0.7952   10.672   1.1581   12.300   2.5375   32.609   1.7758   34.808   3.6449 -2.198681 4.054504 
1 1 1    0   41   12 o   20.089   3.3514   3.9679   0.8093   3.3178   1.1766   5.4006   2.5928   17.802   3.4269   22.376   5.7606 -4.573917 6.702854 
1 1 1    0   41   13 o   59.043   1.6816   34.814   1.1661   34.234   1.7234   36.028   3.6065   58.425   1.4749   59.661   3.0225 -1.235752 3.363149 
1 1 1    0   41   14 o   16.089   3.2117   2.5765   0.8121   3.6403   1.1858   0.2642   2.5774   18.947   3.1292   13.231   5.6096 5.716022 6.423306 
1 1 1    0   41   15 o   18.583   3.5807   2.2473   0.8114   0.1843   1.0660   8.8228   3.3976   8.7763   3.6578   28.390   6.1569 -19.61407 7.161481 
1 1 1    0   41   16 o   17.117   4.0884   2.7127   0.9669   2.5958   1.3240   3.0290   3.5850   15.603   4.1641   18.631   7.0372 -3.028452 8.176879 
1 1 1    0   41   17 o   18.695   4.1510   3.4309   1.0066   3.3208   1.3701   3.7355   3.7939   17.623   3.9809   19.766   7.2853 -2.142614 8.301996 
1 1 1    0   41   18 o   59.488   2.2158   37.810   1.4338   40.464   2.0890   32.001   4.5711   63.424   1.6468   55.552   4.1143 7.872189 4.431640 
1 1 1    0   41   19 o   25.291   4.1846   6.3042   1.1067   5.4006   1.4746   9.0225   4.4360   22.957   3.2115   27.624   7.7285 -4.666800 8.369245 
1 1 1    0   41   20 o   54.200   2.5212   31.858   1.4084   33.881   1.9968   27.015   4.7800   57.970   1.7223   50.431   4.7392 7.539066 5.042454 
1 1 1    0   41   21 o   31.961   4.2912   13.018   1.2236   14.607   1.6343   8.2821   4.8691   37.966   2.1523   25.956   8.3081 12.01065 8.582339 
1 1 1    0   41   22 o   22.358   4.2059   5.2072   1.0934   4.4390   1.5053   7.2468   3.9967   20.298   3.8476   24.417   7.4802 -4.119923 8.411699 
1 1 1    0   41   23 o   12.594   3.5240   0.2329   0.9508   1.9323   1.2349  -5.4528   4.1318   13.446   4.1660   11.743   5.6849 1.703160 7.047959 
1 1 1    0   41   24 o   46.885   3.0349   22.828   1.4690   21.857   2.0214   25.408   5.3760   46.313   2.1823   47.457   5.6640 -1.144192 6.069879 
1 1 1    0   41   25 o   23.046   4.0007   6.4370   1.1637   7.1946   1.6650   4.6787   3.8646   26.245   3.1720   19.847   7.3458 6.398960 8.001446 
1 1 1    0   41   26 o   19.387   3.5347   4.0692   0.9056   2.9614   1.4100   6.0580   2.5313   16.214   4.2835   22.559   5.6237 -6.344988 7.069314 
1 1 1    0   41   27 o   24.056   3.6510   7.0330   1.1784   8.4695   1.9968   4.9643   2.8754   28.182   3.5427   19.930   6.3850 8.251823 7.301951 
1 1 1    0   41   28 f   23.501   3.5595   6.4854   1.0720   6.5987   1.7080   6.2945   2.8785   24.822   3.4405   22.179   6.2323 2.643045 7.118905 
1 1 1    0   41   29 o   14.512   3.9181   2.1708   1.1484   2.8324   1.9446   1.2165   2.8047   15.427   5.2572   13.598   5.8111 1.829175 7.836281 
1 1 1    0   41   30 o   21.123   3.2496   5.0578   0.8996   4.1011   1.4684   6.5710   2.3224   18.951   3.9986   23.295   5.1235 -4.343910 6.499174 
1 1 1    0   41   31 o   13.613   3.8864   1.8295   1.1463   1.6927   2.1012   1.9937   2.5221   13.169   5.2704   14.056   5.7130 -0.8865767 7.772784 
1 1 1    0   41   32 o   20.445   3.5366   5.2577   0.9692   5.4897   1.5053   4.8384   2.7218   22.344   3.3684   18.546   6.2197 3.798191 7.073258 
1 1 1    0   42    0 o   74.791   1.8237   56.027   2.7279   56.027   2.7279  ?   ?    74.791   1.8237  ?   ?       ?      ? 
1 1 1    0   42    1 o   14.659   2.7319   2.2333   0.7711   2.2333   0.7711  ?   ?    14.659   2.7319  ?   ?       ?      ? 
1 1 1    0   42    2 o   30.127   1.4938   9.0962   0.9001   9.0962   0.9001  ?   ?    30.127   1.4938  ?   ?       ?      ? 
1 1 1    0   42    3 o   35.383   1.2719   12.540   0.9001   12.540   0.9001  ?   ?    35.383   1.2719  ?   ?       ?      ? 
1 1 1    0   42    4 o   42.034   1.2716   17.698   1.0691   17.698   1.0691  ?   ?    42.034   1.2716  ?   ?       ?      ? 
1 1 1    0   42    5 o   48.459   1.7082   23.469   0.9868   23.154   1.4746   24.106   2.9829   48.059   1.5341   48.859   3.0526 -0.8002014 3.416388 
1 1 1    0   42    6 o   11.513   3.3241   0.3871   0.7294  -0.2734   1.0660   1.8186   2.3101   7.9251   3.4853   15.100   5.6614 -7.175335 6.648265 
1 1 1    0   42    7 o   37.962   1.8929   14.095   0.8823   13.139   1.3271   15.993   2.6327   36.179   1.8341   39.745   3.3120 -3.566483 3.785880 
1 1 1    0   42    8 o   10.167   2.9709   0.2548   0.6436   0.7895   0.9339  -0.9308   2.0705   9.8497   3.6161   10.484   4.7147 -0.6344748 5.941753 
1 1 1    0   42    9 o   19.643   3.4631   4.0303   0.8101   4.2486   1.1336   3.4836   2.8385   20.522   2.7618   18.763   6.3517 1.759197 6.926143 
1 1 1    0   42   10 o   36.690   2.0343   12.769   0.8894   11.210   1.2902   16.229   2.8631   33.405   1.9312   39.975   3.5811 -6.569519 4.068679 
1 1 1    0   42   11 o   28.420   2.9797   8.0796   0.8769   7.6523   1.2196   9.1730   3.1212   27.573   2.2115   29.266   5.5339 -1.692924 5.959436 
1 1 1    0   42   12 o   11.787   3.2230   0.5334   0.8025   1.6374   1.1796  -1.8155   2.5098   12.766   4.0896   10.809   4.9826 1.956464 6.446064 
1 1 1    0   42   13 o   10.772   3.3452  -0.1021   0.8204   0.2488   1.1704  -0.9247   2.7433   9.2839   3.8488   12.261   5.4725 -2.976731 6.690417 
1 1 1    0   42   14 o   29.921   2.5156   8.7422   0.9690   7.5940   1.4991   10.841   2.7402   27.389   2.7368   32.453   4.2218 -5.064493 5.031220 
1 1 1    0   42   15 o   20.828   3.2640   4.5062   0.7421   4.4360   1.0291   4.6879   2.6604   20.946   2.4566   20.710   6.0480 0.2354622 6.527930 
1 1 1    0   42   16 o   36.451   2.6675   12.767   1.0260   11.615   1.4008   15.919   3.8339   33.937   2.0639   38.965   4.9196 -5.028358 5.335011 
1 1 1    0   42   17 o   48.525   3.0005   27.042   1.3559   29.980   1.8770   19.397   4.8845   54.571   1.7198   42.479   5.7493 12.09189 6.000967 
1 1 1    0   42   18 f   35.282   2.9898   13.052   1.0669   13.130   1.4715   12.847   3.8799   36.049   2.0409   34.515   5.6206 1.533669 5.979661 
1 1 1    0   42   19 o   30.863   3.8962   11.120   1.0527   11.766   1.3978   9.1515   4.2639   34.101   2.0494   27.624   7.5181 6.477016 7.792473 
1 1 1    0   42   20 o   38.236   2.7852   15.177   1.0284   15.071   1.3855   15.480   3.9905   38.640   1.7928   37.833   5.2739 0.8074951 5.570308 
1 1 1    0   42   21 o   24.595   4.2240   6.8705   1.1399   7.0472   1.5360   6.3621   4.4206   26.184   2.9331   23.006   7.9225 3.177485 8.448009 
1 1 1    0   42   22 o   30.339   4.1112   10.990   1.2011   11.680   1.6404   9.1054   4.4851   33.826   2.4248   26.851   7.8567 6.975008 8.222364 
1 1 1    0   42   23 o   16.071   4.3483   2.3011   1.1737   2.4914   1.6036   1.7818   4.3776   15.069   4.7622   17.072   7.2768 -2.003237 8.696588 
1 1 1    0   42   24 o   13.180   4.0096   0.5722   1.0992   1.3087   1.4500  -1.7357   4.5435   12.025   4.4898   14.335   6.6444 -2.310218 8.019127 
1 1 1    0   42   25 o   21.928   3.9623   5.9440   1.1851   7.0717   1.6835   3.2625   4.0028   25.945   3.2443   17.912   7.2301 8.033377 7.924625 
1 1 1    0   42   26 o   20.404   4.6405   3.5024   1.1848   0.7281   1.5544   12.396   4.9828   10.970   4.4763   29.837   8.1303 -18.86688 9.281061 
1 1 1    0   42   27 o   15.597   4.2702   2.1006   1.3824   3.3147   1.9876  -0.6728   4.5404   16.685   5.3048   14.508   6.6930 2.177021 8.540344 
1 1 1    0   42   28 o   14.596   3.9105   1.6597   1.2872   3.6157   2.0828  -1.5053   3.3700   17.161   5.4278   12.030   5.6309 5.131549 7.820981 
1 1 1    0   42   29 o   42.462   2.4895   19.994   1.3964   22.349   2.4361   16.831   3.2717   46.190   2.6370   38.734   4.2233 7.455975 4.978945 
1 1 1    0   42   30 o   11.301   3.6153  -0.0877   1.1720  -0.1905   1.9476   0.0676   2.9430   10.233   4.5881   12.369   5.5884 -2.136423 7.230538 
1 1 1    0   42   31 o   30.808   2.3681   10.427   0.9933   10.743   1.7480   10.012   2.3009   31.783   2.7499   29.834   3.8562 1.949158 4.736276 
1 1 1    0   43    1 o   26.861   1.7612   7.2407   0.9462   7.2407   0.9462  ?   ?    26.861   1.7612  ?   ?       ?      ? 
1 1 1    0   43    2 o   12.161   3.2650   1.5483   0.8110   1.5483   0.8110  ?   ?    12.161   3.2650  ?   ?       ?      ? 
1 1 1    0   43    3 o   26.991   1.6617   7.3083   0.8970   7.3083   0.8970  ?   ?    26.991   1.6617  ?   ?       ?      ? 
1 1 1    0   43    4 o   42.832   1.3269   18.383   1.1366   18.383   1.1366  ?   ?    42.832   1.3269  ?   ?       ?      ? 
1 1 1    0   43    5 o   53.586   1.6468   28.339   1.0656   27.193   1.5944   30.649   3.2133   52.077   1.5308   55.094   2.9162 -3.016998 3.293533 
1 1 1    0   43    6 o   12.660   3.3143   1.1012   0.7346   1.7050   1.0260  -0.4209   2.5866   12.836   3.7584   12.484   5.4601 0.3521118 6.628644 
1 1 1    0   43    7 o   44.538   1.8515   21.157   0.9481   23.415   1.4438   16.838   2.7617   48.324   1.4939   40.753   3.3884 7.570984 3.703092 
1 1 1    0   43    8 o   22.220   3.1249   5.8141   0.7980   7.0932   1.1981   3.2625   2.3900   26.547   2.2566   17.893   5.8283 8.653709 6.249894 
1 1 1    0   43    9 o   19.841   3.2578   4.6627   0.8844   6.4420   1.2780   0.6636   2.8723   25.271   2.5285   14.410   6.0050 10.86079 6.515640 
1 1 1    0   43   10 o   32.929   2.6073   11.297   0.9188   11.652   1.3087   10.460   3.0843   34.045   1.9219   31.813   4.8476 2.232813 5.214681 
1 1 1    0   43   11 o   13.173   3.6953   0.6573   0.6464  -0.1014   0.8110   3.6372   3.1857   7.1278   3.0870   19.218   6.7150 -12.09055 7.390611 
1 1 1    0   43   12 o   31.160   2.6829   10.200   0.9070   10.608   1.3056   9.2713   2.9706   32.463   2.0109   29.857   4.9748 2.606352 5.365803 
1 1 1    0   43   13 o   38.922   2.1433   14.994   0.8592   14.500   1.1766   16.334   3.1857   37.997   1.5482   39.848   3.9973 -1.850639 4.286669 
1 1 1    0   43   14 o   16.502   3.7776   2.5959   0.8981   3.0904   1.2165   1.2012   3.4314   17.043   3.6739   15.961   6.6018 1.081612 7.555170 
1 1 1    0   43   15 o   33.295   2.4954   11.299   0.9809   11.139   1.4592   11.628   2.9921   33.203   2.1974   33.386   4.4811 -0.1825676 4.990887 
1 1 1    0   43   16 o   17.235   3.4818   2.8751   0.9995   4.4943   1.3978  -1.1889   3.5082   20.929   3.3393   13.541   6.1106 7.387354 6.963549 
1 1 1    0   43   17 f   18.509   3.5762   3.7072   0.9246   4.3407   1.3394   2.2948   2.9860   20.550   3.2589   16.469   6.3667 4.080482 7.152335 
1 1 1    0   43   18 f   30.230   3.7332   10.962   1.1461   12.414   1.6527   7.6769   3.7386   34.960   2.3638   25.500   7.0824 9.459469 7.466432 
1 1 1    0   43   19 o   16.135   4.2270   1.7339   0.8788   0.5130   1.1274   6.0488   3.9844   9.5975   3.8524   22.673   7.5253 -13.07558 8.454021 
1 1 1    0   43   20 o   18.440   4.4522   3.3727   1.1536   3.5635   1.5176   2.7679   4.8107   18.007   4.2726   18.874   7.8124 -0.8674164 8.904406 
1 1 1    0   43   21 o   16.107   4.5980   1.8334   0.9301   1.1919   1.1366   4.7217   5.1179   11.250   4.0030   20.964   8.2790 -9.713947 9.196010 
1 1 1    0   43   22 o   23.896   4.3461   5.5460   1.1101   3.8093   1.4684   10.927   4.5496   18.586   4.0623   29.206   7.6846 -10.62011 8.692219 
1 1 1    0   43   23 o   22.031   4.2866   4.9966   1.1202   3.4068   1.5514   9.1269   4.0305   17.390   4.4435   26.672   7.3318 -9.281977 8.573248 
1 1 1    0   43   24 o   19.923   4.2341   4.4764   1.1524   4.8968   1.5206   3.1611   4.7585   21.492   3.5377   18.355   7.6938 3.136707 8.468209 
1 1 1    0   43   25 o   23.063   4.6612   5.9214   1.1437   5.3576   1.4438   8.0701   5.5019   22.565   3.1993   23.562   8.7562 -0.9975681 9.322377 
1 1 1    0   43   26 o   13.565   4.3688   0.4735   1.3288   0.1413   1.7940   1.4223   5.1241   10.523   4.5749   16.607   7.4442 -6.083857 8.737622 
1 1 1    0   43   27 o   19.066   3.8419   4.2742   1.1271   5.6771   1.4316  -0.9185   5.2992   23.121   3.0958   15.011   7.0326 8.109636 7.683836 
1 1 1    0   43   28 o   10.835   3.7226  -0.5581   0.8847  -0.6851   1.1028  -0.0430   4.4728   7.1641   3.3026   14.506   6.6726 -7.341825 7.445185 
1 1 1    0   43   29 o   10.814   3.9042  -3.0395   1.4058  -2.4576   1.7848  -5.1978   6.6202   7.6668   3.7179   13.961   6.8665 -6.294269 7.808413 
1 1 1    0   43   30 o   12.379   3.8951   0.5160   1.2955   0.7004   2.0582   0.2028   3.4959   11.564   4.9612   13.195   6.0062 -1.630453 7.790239 
1 1 1    0   44    0 o   15.209   3.8921   2.4238   1.1889   2.4238   1.1889  ?   ?    15.209   3.8921  ?   ?       ?      ? 
1 1 1    0   44    1 o   42.595   1.3414   18.183   1.1428   18.183   1.1428  ?   ?    42.595   1.3414  ?   ?       ?      ? 
1 1 1    0   44    2 o   55.350   1.2210   30.692   1.3517   30.692   1.3517  ?   ?    55.350   1.2210  ?   ?       ?      ? 
1 1 1    0   44    3 o   15.040   2.8705   2.3593   0.8325   2.3593   0.8325  ?   ?    15.040   2.8705  ?   ?       ?      ? 
1 1 1    0   44    4 o   24.643   2.0008   6.1041   0.9861   6.1041   0.9861  ?   ?    24.643   2.0008  ?   ?       ?      ? 
1 1 1    0   44    5 o   38.993   2.0292   16.427   0.9432   18.979   1.5022   12.122   2.5344   43.478   1.7275   34.507   3.6723 8.970673 4.058304 
1 1 1    0   44    6 o   32.156   2.5586   11.098   0.9195   12.110   1.3701   9.0347   2.7955   34.706   1.9739   29.606   4.7212 5.100124 5.117247 
1 1 1    0   44    7 o   10.994   3.3899  -0.8573   0.6875  -1.8985   0.9062   2.4146   2.8477   5.1199   2.5219   16.868   6.2933 -11.74820 6.779835 
1 1 1    0   44    8 o   14.538   3.4185   1.8479   0.7527   1.0045   1.1459   3.4621   2.1934   10.958   4.0072   18.117   5.5396 -7.159435 6.837035 
1 1 1    0   44    9 f   36.302   2.5225   14.277   0.9742   15.554   1.4131   11.443   3.1365   39.341   1.7960   33.264   4.7145 6.076172 5.045027 
1 1 1    0   44   10 o   24.704   3.2772   7.8704   0.8000   9.6614   1.1213   3.4099   2.7924   30.999   1.8086   18.410   6.2999 12.58930 6.554368 
1 1 1    0   44   11 o   28.003   2.7095   7.5364   0.9058   6.5464   1.3148   9.7290   2.9123   25.433   2.5848   30.573   4.7629 -5.139233 5.419061 
1 1 1    0   44   12 o   13.528   3.5971   1.2813   0.8440   1.8862   1.1581  -0.3441   3.1119   13.432   4.0091   13.624   5.9735 -0.1914473 7.194184 
1 1 1    0   44   13 o   15.942   3.1920   2.1506   0.9239   4.1226   1.2810  -2.9522   3.3147   20.092   3.1879   11.792   5.5312 8.299842 6.384084 
1 1 1    0   44   14 o   31.256   3.7461   11.881   1.0883   13.477   1.5145   7.8059   3.8676   36.532   2.0729   25.979   7.1997 10.55231 7.492114 
1 1 1    0   44   15 o   17.097   3.9861   2.3542   0.8387   1.1643   1.1090   6.0457   3.4406   11.214   3.9577   22.980   6.9206 -11.76665 7.972292 
1 1 1    0   44   16 o   11.067   3.3836   0.2818   0.7629   0.2888   1.0629   0.2642   2.7034   8.9134   3.6798   13.220   5.6793 -4.307055 6.767186 
1 1 1    0   44   17 o   30.940   3.4772   10.280   0.9107   10.211   1.1858   10.509   3.9260   31.798   1.8646   30.081   6.6998 1.717068 6.954409 
1 1 1    0   44   18 o   17.303   3.8912   2.9957   0.8689   2.9061   1.1643   3.2594   3.4253   16.410   3.6434   18.196   6.8770 -1.786268 7.782469 
1 1 1    0   44   19 o   15.310   3.9713   1.9926   0.9092   2.3316   1.1735   0.8264   4.0366   14.637   3.9265   15.984   6.9042 -1.346358 7.942630 
1 1 1    0   44   20 o   18.134   4.0976   3.4834   1.1504   4.2639   1.6036   1.5022   4.0704   19.693   4.1961   16.576   7.0395 3.116817 8.195231 
1 1 1    0   44   21 o   12.215   4.0332  -0.2829   1.0426  -0.1475   1.3302  -0.7741   4.8230   8.9323   3.9110   15.498   7.0547 -6.565803 8.066313 
1 1 1    0   44   22 o   13.299   4.3878   0.0498   1.0568  -0.4915   1.3148   2.2671   5.3852   8.3335   3.7518   18.265   7.9331 -9.931169 8.775532 
1 1 1    0   44   23 o   18.350   3.9300   3.6676   1.0242   4.3008   1.3455   1.6497   4.2885   20.208   3.3292   16.492   7.1201 3.715929 7.859950 
1 1 1    0   44   24 o   19.922   4.1164   4.3911   1.3335   6.1532   1.7265  -1.5882   5.8583   24.026   3.5929   15.817   7.4074 8.208826 8.232762 
1 1 1    0   44   25 o   14.035   4.2847   1.1959   1.1702   0.4301   1.6097   3.2348   4.2854   10.510   4.4433   17.561   7.3275 -7.051046 8.569407 
1 1 1    0   44   26 o   19.764   5.1474   4.0053   1.3051   1.7695   1.6835   11.717   5.8061   13.094   4.8479   26.435   9.0818 -13.34104 10.29471 
1 1 1    0   44   27 o   15.803   4.5452   2.4897   1.3867   2.6880   1.8801   1.9323   5.2838   15.073   5.1689   16.533   7.4777 -1.459090 9.090340 
1 1 1    0   44   28 o   11.814   4.1379  -1.9951   1.3526  -3.4253   1.8094   2.2395   5.3576   7.1151   3.5089   16.513   7.4950 -9.398148 8.275714 
1 1 1    0   44   29 o   16.986   4.2714   3.3554   1.4525   4.8107   2.0890   0.0338   4.7677   19.502   5.2421   14.471   6.7454 5.031116 8.542769 
1 1 1    0   45    1 o   18.500   2.4908   3.4529   0.9216   3.4529   0.9216  ?   ?    18.500   2.4908  ?   ?       ?      ? 
1 1 1    0   45    2 o   32.836   1.4922   10.816   0.9800   10.816   0.9800  ?   ?    32.836   1.4922  ?   ?       ?      ? 
1 1 1    0   45    3 o   8.6238   3.3511   0.4792   0.8294   0.4792   0.8294  ?   ?    8.6238   3.3511  ?   ?       ?      ? 
1 1 1    0   45    4 o   11.876   3.3728   1.4715   0.8387   1.4715   0.8387  ?   ?    11.876   3.3728  ?   ?       ?      ? 
1 1 1    0   45    5 o   23.936   2.1433   5.7692   1.0260   5.7692   1.0260  ?   ?    23.936   2.1433  ?   ?       ?      ? 
1 1 1    0   45    6 o   18.927   3.3125   3.7690   0.8137   3.9506   1.2288   3.4130   2.4084   19.727   3.1145   18.128   5.8472 1.599176 6.624951 
1 1 1    0   45    7 o   18.474   3.4668   3.4835   0.8046   3.5144   1.1428   3.4099   2.7187   18.602   3.0716   18.346   6.2162 0.2568531 6.933669 
1 1 1    0   45    8 o   26.516   3.3394   7.8636   0.8795   8.4234   1.2288   6.4543   3.0935   28.908   2.1253   24.124   6.3316 4.784349 6.678799 
1 1 1    0   45    9 o   47.834   1.9102   21.423   1.0010   18.960   1.3824   27.888   3.6280   43.442   1.5911   52.227   3.4733 -8.785641 3.820408 
1 1 1    0   45   10 o   16.880   3.2718   3.0205   0.7414   3.2563   1.0967   2.5283   2.2886   17.601   3.2365   16.159   5.6872 1.442587 6.543645 
1 1 1    0   45   11 o   18.605   3.6979   2.9339   0.8786   1.1827   1.2257   7.3667   3.1027   11.537   4.1517   25.672   6.1207 -14.13541 7.395900 
1 1 1    0   45   12 o   16.235   3.9466   2.2115   0.9258   1.0691   1.3179   4.9091   3.1119   11.442   4.2788   21.028   6.6329 -9.585664 7.893246 
1 1 1    0   45   13 f   31.844   2.9994   9.5932   1.0917   7.9780   1.5299   13.618   3.8123   27.994   2.7325   35.695   5.3402 -7.700399 5.998704 
1 1 1    0   45   14 o   15.616   3.8796   1.9975   0.8558   0.9861   1.1858   4.6203   3.0751   10.899   4.0621   20.332   6.6110 -9.432372 7.759281 
1 1 1    0   45   15 o   13.725   4.0863   0.8986   1.0525   1.1090   1.4193   0.2949   4.0735   11.699   4.4251   15.751   6.8709 -4.052447 8.172540 
1 1 1    0   45   16 o   26.073   3.4676   6.8161   1.0102   5.8122   1.4285   9.2406   3.4499   23.793   3.0018   28.352   6.2520 -4.558729 6.935280 
1 1 1    0   45   17 o   14.319   4.0471   1.4632   0.9449   1.4715   1.2503   1.4377   3.8676   12.221   4.2129   16.417   6.9115 -4.196486 8.094234 
1 1 1    0   45   18 o   33.623   3.2702   10.792   1.1060   9.2467   1.4653   15.547   4.5097   30.103   2.4339   37.144   6.0706 -7.040699 6.540353 
1 1 1    0   45   19 o   27.061   3.9365   8.1879   1.1043   8.0609   1.5206   8.5248   4.0335   28.006   2.7148   26.116   7.3901 1.890535 7.873012 
1 1 1    0   45   20 f   24.946   4.4702   7.0937   1.1921   6.8690   1.5667   7.8090   4.9859   25.712   3.0466   24.179   8.4053 1.533508 8.940405 
1 1 1    0   45   21 o   10.950   3.7078  -1.0840   1.0084  -0.1720   1.2687  -4.6172   4.9152   8.6580   3.8051   13.241   6.3649 -4.583297 7.415552 
1 1 1    0   45   22 o   14.078   4.4481   0.1191   1.0748  -1.2841   1.3701   5.2255   4.9859   7.5257   3.5347   20.631   8.1639 -13.10493 8.896295 
1 1 1    0   45   23 o   14.533   4.3064   1.4597   1.2453   1.6497   1.7172   0.9585   4.5312   13.070   4.8849   15.996   7.0936 -2.926877 8.612899 
1 1 1    0   45   24 o   24.941   4.6077   8.0827   1.2507   8.3896   1.5821   6.9243   5.9720   28.320   2.7932   21.562   8.7819 6.758680 9.215431 
1 1 1    0   45   25 o   12.424   4.0850   0.4617   0.8015   0.0614   0.9615   2.4668   4.8169   7.8849   3.3871   16.963   7.4348 -9.078011 8.169982 
1 1 1    0   45   26 o   11.825   4.0977  -0.7196   0.8895  -1.6620   1.0813   3.6495   5.0135   5.9624   2.8922   17.688   7.6681 -11.72569 8.195415 
1 1 1    0   45   27 o   24.068   4.8521   6.9591   1.2795   5.3361   1.6681   12.303   5.4927   21.591   4.0131   26.545   8.8356 -4.954315 9.704243 
1 1 1    0   45   28 o   16.224   3.8418   2.5061   1.2374   4.4083   1.6159  -3.7140   5.2838   19.330   4.2926   13.119   6.3727 6.211721 7.683573 
1 1 1    0   45   29 o   15.628   4.6751   1.1296   1.1758  -1.6927   1.5084   11.108   5.3330   7.3795   3.5420   23.877   8.6533 -16.49785 9.350204 
1 1 1    0   46    0 o   43.786   1.8066   19.225   1.5821   19.225   1.5821  ?   ?    43.786   1.8066  ?   ?       ?      ? 
1 1 1    0   46    1 o   12.575   3.3389   1.6681   0.8540   1.6681   0.8540  ?   ?    12.575   3.3389  ?   ?       ?      ? 
1 1 1    0   46    2 o   50.705   1.3208   25.786   1.3394   25.786   1.3394  ?   ?    50.705   1.3208  ?   ?       ?      ? 
1 1 1    0   46    3 o   14.337   3.2832   2.1750   0.9216   2.1750   0.9216  ?   ?    14.337   3.2832  ?   ?       ?      ? 
1 1 1    0   46    4 o   17.386   2.3942   3.0536   0.8325   3.0536   0.8325  ?   ?    17.386   2.3942  ?   ?       ?      ? 
1 1 1    0   46    5 o   9.4966   3.4720   0.7526   0.8602   0.7526   0.8602  ?   ?    9.4966   3.4720  ?   ?       ?      ? 
1 1 1    0   46    6 o   25.254   3.4437   7.5574   0.8986   8.6600   1.2749   4.9244   3.0443   29.297   2.1758   21.212   6.5346 8.085766 6.887328 
1 1 1    0   46    7 o   29.586   2.7022   9.4800   0.8637   10.135   1.2810   8.1254   2.6511   31.709   2.0200   27.463   5.0127 4.245731 5.404432 
1 1 1    0   46    8 o   22.992   3.4412   5.1921   0.8368   4.5896   1.1397   6.8567   3.1488   21.266   2.6796   24.719   6.3392 -3.452190 6.882315 
1 1 1    0   46    9 o   26.866   3.6241   8.5658   0.8612   9.3512   1.1397   6.1379   3.5236   30.462   1.8707   23.269   7.0027 7.193058 7.248243 
1 1 1    0   46   10 f   21.384   3.2271   4.5466   0.7896   3.9659   1.1213   5.9290   2.6696   19.731   2.8414   23.036   5.7950 -3.305252 6.454151 
1 1 1    0   46   11 o   24.023   3.5885   5.8965   0.8970   5.4651   1.2196   7.0963   3.3915   23.182   2.6304   24.863   6.6775 -1.681074 7.176945 
1 1 1    0   46   12 o   14.975   3.9071   1.4249   0.9083   0.0829   1.2657   4.8353   3.2164   9.2033   3.9174   20.748   6.7612 -11.54444 7.814122 
1 1 1    0   46   13 o   29.014   3.1805   7.9953   0.9435   6.6847   1.2718   11.763   3.6557   25.634   2.4807   32.394   5.8574 -6.759577 6.361069 
1 1 1    0   46   14 o   12.168   3.5685   0.7403   0.8465   0.8018   1.2073   0.5960   2.8324   10.484   4.0493   13.853   5.8771 -3.368573 7.137064 
1 1 1    0   46   15 o   23.869   4.0415   5.6979   1.0361   4.8015   1.3916   8.3098   4.0550   21.564   3.2266   26.173   7.4110 -4.608231 8.082927 
1 1 1    0   46   16 o   15.456   3.7280   2.2255   1.0104   3.1918   1.4838   0.1628   3.1672   17.017   4.3441   13.894   6.0596 3.123371 7.455900 
1 1 1    0   46   17 o   28.317   3.4861   8.8887   1.0831   9.0040   1.5821   8.6385   3.4345   29.632   2.6695   27.001   6.4410 2.631706 6.972272 
1 1 1    0   46   18 o   23.930   4.1390   6.6932   1.0566   6.9642   1.3947   5.8460   4.3592   26.026   2.6794   21.834   7.8323 4.191807 8.277920 
1 1 1    0   46   19 o   13.349   3.3805   0.7829   0.9620   2.7126   1.3087  -4.5711   3.6311   15.623   4.1264   11.074   5.3557 4.548891 6.760967 
1 1 1    0   46   20 o   13.041   4.1884   0.1258   1.1638   0.7281   1.4807  -2.0859   5.4374   10.847   4.3895   15.234   7.1347 -4.387744 8.376884 
1 1 1    0   46   21 o   20.882   4.8824   4.4180   1.2132   2.8631   1.5852   9.4894   5.1702   15.901   4.6765   25.863   8.5722 -9.961130 9.764886 
1 1 1    0   46   22 o   16.090   4.8435   1.8404   1.1344   0.7096   1.4131   6.4420   5.7508   10.585   4.2864   21.595   8.6870 -11.00929 9.686972 
1 1 1    0   46   23 o   12.670   3.8338   0.5051   1.1641   1.4838   1.6712  -1.7418   3.8369   12.550   4.7857   12.791   5.9909 -0.2410803 7.667685 
1 1 1    0   46   24 o   16.079   4.7200   1.2884   1.1670  -0.9523   1.4961   9.2344   5.3053   8.2345   3.8152   23.924   8.6348 -15.68942 9.440074 
1 1 1    0   46   25 f   13.386   4.2212   0.9663   1.0805   1.1121   1.3455   0.3717   5.4866   11.100   4.2774   15.673   7.2787 -4.572999 8.442488 
1 1 1    0   46   26 o   20.620   4.6186   2.5177   1.0569  -0.9646   1.2933   18.085   5.7815   7.4805   3.4971   33.760   8.5496 -26.27933 9.237174 
1 1 1    0   46   27 o   10.679   3.5963  -1.6933   1.2159   0.0614   1.5852  -7.4711   5.2193   9.6833   4.2544   11.674   5.7994 -1.990476 7.192556 
1 1 1    0   46   28 o   21.636   4.8920   6.6030   1.4428   5.5081   1.9753   9.5693   5.3514   21.110   4.7877   22.162   8.5325 -1.051538 9.783901 
1 1 1    0   47    1 o   17.884   2.3962   3.2348   0.8571   3.2348   0.8571  ?   ?    17.884   2.3962  ?   ?       ?      ? 
1 1 1    0   47    2 o   36.855   1.5170   13.646   1.1182   13.646   1.1182  ?   ?    36.855   1.5170  ?   ?       ?      ? 
1 1 1    0   47    3 o   13.245   3.5630   1.8616   0.9646   1.8616   0.9646  ?   ?    13.245   3.5630  ?   ?       ?      ? 
1 1 1    0   47    4 o   26.672   1.8832   7.1670   1.0045   7.1670   1.0045  ?   ?    26.672   1.8832  ?   ?       ?      ? 
1 1 1    0   47    5 o   22.698   1.8813   5.1917   0.8540   5.1917   0.8540  ?   ?    22.698   1.8813  ?   ?       ?      ? 
1 1 1    0   47    6 o   37.897   1.5320   14.438   1.1612   14.438   1.1612  ?   ?    37.897   1.5320  ?   ?       ?      ? 
1 1 1    0   47    7 o   21.750   3.5508   5.4103   0.8400   5.9720   1.1428   3.8523   3.1703   24.282   2.3532   19.217   6.7003 5.064531 7.101543 
1 1 1    0   47    8 o   44.312   2.2074   20.471   1.0865   21.092   1.5790   19.102   3.4836   45.763   1.7252   42.862   4.0638 2.900940 4.414850 
1 1 1    0   47    9 o   9.7444   3.1667  -0.5771   0.6984  -0.9247   0.9585   0.3564   2.5743   6.3885   2.9926   13.100   5.5819 -6.711721 6.333498 
1 1 1    0   47   10 o   14.737   3.7103   1.9418   0.7877   1.6896   1.0844   2.6112   2.8785   12.690   3.8982   16.783   6.3142 -4.093298 7.420546 
1 1 1    0   47   11 o   10.683   3.4370  -0.2070   0.7799  -0.1260   1.0353  -0.4547   3.1611   7.9775   3.4718   13.389   5.9327 -5.411680 6.873943 
1 1 1    0   47   12 o   29.693   2.9240   8.0276   0.9576   6.2638   1.3025   12.924   3.6157   24.781   2.6281   34.606   5.2242 -9.825449 5.847973 
1 1 1    0   47   13 o   17.497   3.6528   3.2623   0.8749   3.2778   1.2780   3.2287   2.7740   17.410   3.7763   17.583   6.2539 -0.1732407 7.305593 
1 1 1    0   47   14 o   14.353   3.9748   1.6150   1.0170   1.5391   1.4715   1.7848   3.2932   12.725   4.5520   15.982   6.5173 -3.256902 7.949555 
1 1 1    0   47   15 o   12.865   3.9761   0.6410   0.8453   0.4731   1.0660   1.2841   4.0827   9.2845   3.7380   16.445   7.0189 -7.160349 7.952227 
1 1 1    0   47   16 o   22.446   4.0990   5.9374   1.0468   6.5065   1.3701   4.0950   4.4360   25.160   2.7227   19.731   7.7327 5.429546 8.198062 
1 1 1    0   47   17 o   25.094   4.0993   8.3266   1.1814   9.9226   1.5759   3.5482   4.7186   31.090   2.5345   19.099   7.7970 11.99170 8.198545 
1 1 1    0   47   18 o   11.025   3.7563  -0.6238   0.8665  -0.2427   1.0598  -2.3316   4.7493   7.7911   3.4459   14.258   6.6757 -6.466880 7.512644 
1 1 1    0   47   19 o   18.333   4.0205   3.8187   1.0797   4.2240   1.5206   2.8262   3.7233   19.500   4.0356   17.166   6.9549 2.334007 8.040939 
1 1 1    0   47   20 o   19.386   4.7599   4.0670   1.2582   3.6710   1.6527   5.3299   5.2715   17.947   4.5868   20.824   8.3420 -2.877007 9.519870 
1 1 1    0   47   21 o   18.643   4.1516   3.8950   1.1816   4.8660   1.5268   0.5714   5.2255   20.996   3.7732   16.291   7.3963 4.704391 8.303159 
1 1 1    0   47   22 o   12.258   4.2246  -0.5897   1.0920  -0.9370   1.3486   0.8878   5.7385   7.7862   3.6132   16.730   7.6377 -8.943458 8.449231 
1 1 1    0   47   23 o   15.224   4.1617   2.2260   1.2425   2.9307   1.7756   0.5837   4.1380   15.717   5.0157   14.730   6.6424 0.9868498 8.323367 
1 1 1    0   47   24 o   13.638   4.0704   0.8398   1.2737   2.1043   1.6957  -2.9768   5.1179   13.725   4.8888   13.551   6.5093 0.1734495 8.140700 
1 1 1    0   47   25 o   18.562   4.4219   4.3462   1.3638   4.9306   1.8463   2.6941   5.2193   20.308   4.6445   16.816   7.5260 3.492191 8.843740 
1 1 1    0   47   26 o   16.613   4.0694   3.2114   1.0867   3.6311   1.4223   1.8524   4.6049   17.614   4.1089   15.612   7.0254 2.001695 8.138760 
1 1 1    0   47   27 o   15.026   4.2848   2.2662   1.3123   2.8877   1.7326   0.3256   5.4098   15.209   4.9624   14.843   6.9866 0.3664818 8.569580 
1 1 1    0   48    0 o   41.150   2.1538   17.025   1.7725   17.025   1.7725  ?   ?    41.150   2.1538  ?   ?       ?      ? 
1 1 1    0   48    1 o   38.810   1.5871   15.151   1.2319   15.151   1.2319  ?   ?    38.810   1.5871  ?   ?       ?      ? 
1 1 1    0   48    2 o   17.543   2.8456   3.1365   0.9984   3.1365   0.9984  ?   ?    17.543   2.8456  ?   ?       ?      ? 
1 1 1    0   48    3 o   17.185   2.6100   3.0013   0.8970   3.0013   0.8970  ?   ?    17.185   2.6100  ?   ?       ?      ? 
1 1 1    0   48    4 o   10.651   3.1625   1.1796   0.7219   1.1796   0.7219  ?   ?    10.651   3.1625  ?   ?       ?      ? 
1 1 1    0   48    5 o   20.193   2.2212   4.1288   0.8970   4.1288   0.8970  ?   ?    20.193   2.2212  ?   ?       ?      ? 
1 1 1    0   48    6 f   22.251   2.0641   5.0074   0.9185   5.0074   0.9185  ?   ?    22.251   2.0641  ?   ?       ?      ? 
1 1 1    0   48    7 o   15.441   3.8438   2.2162   0.8868   2.2118   1.2349   2.2272   3.1457   14.344   4.0989   16.539   6.5036 -2.194985 7.687506 
1 1 1    0   48    8 o   16.869   3.8828   2.2273   0.9205   0.5437   1.2872   6.4543   3.2317   10.150   4.0988   23.588   6.5958 -13.43723 7.765624 
1 1 1    0   48    9 o   13.847   3.3899   1.6115   0.8334   2.4975   1.2012  -0.3963   2.7218   15.189   3.9263   12.504   5.5273 2.685673 6.779868 
1 1 1    0   48   10 o   11.405   3.6997  -0.4065   0.7548  -0.9923   0.9554   1.7971   3.5942   6.2736   2.9481   16.536   6.7868 -10.26191 7.399448 
1 1 1    0   48   11 o   19.405   3.7158   4.2005   0.9400   4.9121   1.2749   2.2026   3.5789   21.873   2.9142   16.936   6.8364 4.937468 7.431623 
1 1 1    0   48   12 o   19.228   3.5369   4.2573   0.9778   5.7170   1.3394   0.3103   3.6219   23.599   2.8378   14.856   6.4797 8.742246 7.073852 
1 1 1    0   48   13 o   17.157   3.8726   2.8922   0.9241   1.8340   1.3517   5.1794   2.9215   13.281   4.3831   21.033   6.3857 -7.752280 7.745245 
1 1 1    0   48   14 o   22.080   3.8421   5.8032   1.0613   6.6601   1.4961   3.7110   3.6526   25.404   2.9445   18.756   7.0977 6.647814 7.684250 
1 1 1    0   48   15 o   13.151   3.7978   1.1507   0.7844   0.8663   1.0230   2.0859   3.3638   10.103   3.7715   16.198   6.5931 -6.094447 7.595556 
1 1 1    0   48   16 o   12.752   4.0492   0.2974   0.8642  -0.3410   1.0875   2.7679   4.2086   7.7359   3.4495   17.769   7.3270 -10.03285 8.098389 
1 1 1    0   48   17 o   13.462   3.8932   0.6827   1.0723   1.9661   1.3855  -3.7110   4.7432   13.516   4.4375   13.408   6.3980 0.1081734 7.786306 
1 1 1    0   48   18 o   23.291   4.2214   5.9382   1.1524   4.8753   1.6128   8.5985   4.0366   21.019   3.9812   25.563   7.4451 -4.544380 8.442700 
1 1 1    0   48   19 o   15.776   4.2032   2.3011   0.9667   2.2917   1.2349   2.3347   4.4513   14.332   4.0999   17.221   7.3388 -2.888176 8.406409 
1 1 1    0   48   20 o   16.045   4.2500   1.6067   0.9766  -0.3502   1.2810   7.8858   4.1103   8.3470   3.7323   23.743   7.6367 -15.39606 8.499952 
1 1 1    0   48   21 o   21.331   4.6108   5.5011   1.2478   5.1210   1.6527   6.6724   5.0934   21.346   4.0188   21.316   8.2998 0.3025818E-01 9.221520 
1 1 1    0   48   22 o   15.371   4.2619   1.9910   1.1465   2.7310   1.4162  -1.1551   6.0211   15.295   4.3954   15.446   7.3030 -0.1511259 8.523704 
1 1 1    0   48   23 o   20.439   4.7470   4.5612   1.2448   2.2149   1.6865   11.173   4.7524   13.981   4.8858   26.897   8.1403 -12.91592 9.493940 
1 1 1    0   48   24 f   21.704   4.3714   5.5204   1.8309   5.5204   1.8309  ?   ?    21.704   4.3714  ?   ?       ?      ? 
1 1 1    0   48   25 o   16.527   4.8640   3.3577   1.7142   3.3577   1.7142  ?   ?    16.527   4.8640  ?   ?       ?      ? 
1 1 1    0   48   26 o   14.294   4.6247   1.4963   1.4225   0.3226   1.8831   5.1210   5.8153   10.627   4.6533   17.961   7.9937 -7.333543 9.249462 
1 1 1    0   49    1 o   19.434   2.3870   3.8369   0.9277   3.8369   0.9277  ?   ?    19.434   2.3870  ?   ?       ?      ? 
1 1 1    0   49    2 o   29.762   1.8786   8.9457   1.1182   8.9457   1.1182  ?   ?    29.762   1.8786  ?   ?       ?      ? 
1 1 1    0   49    3 o   22.767   2.3748   5.2654   1.0813   5.2654   1.0813  ?   ?    22.767   2.3748  ?   ?       ?      ? 
1 1 1    0   49    4 o   15.724   2.9227   2.6081   0.8847   2.6081   0.8847  ?   ?    15.724   2.9227  ?   ?       ?      ? 
1 1 1    0   49    5 o   15.415   3.2052   2.5313   0.9554   2.5313   0.9554  ?   ?    15.415   3.2052  ?   ?       ?      ? 
1 1 1    0   49    6 o   11.517   3.6337   1.3701   0.9339   1.3701   0.9339  ?   ?    11.517   3.6337  ?   ?       ?      ? 
1 1 1    0   49    7 o   10.988   3.7321   1.1827   0.9800   1.1827   0.9800  ?   ?    10.988   3.7321  ?   ?       ?      ? 
1 1 1    0   49    8 o   39.054   2.4696   17.007   1.0492   19.065   1.5636   12.810   3.1887   43.444   1.7996   34.663   4.5996 8.780567 4.939105 
1 1 1    0   49    9 o   26.184   3.0806   7.7047   0.9181   8.4050   1.4070   6.3898   2.6419   28.713   2.4501   23.656   5.6530 5.057302 6.161115 
1 1 1    0   49   10 o   20.223   3.8379   3.7834   0.9154   2.1443   1.2564   8.1838   3.3731   14.093   4.1695   26.353   6.4445 -12.26027 7.675741 
1 1 1    0   49   11 o   33.632   3.2987   13.217   1.0525   14.475   1.4868   10.168   3.6035   37.790   1.9672   29.474   6.2973 8.315958 6.597389 
1 1 1    0   49   12 o   18.445   3.7926   3.2915   0.7648   2.6911   0.9953   5.2838   3.3024   15.829   3.2556   21.060   6.8510 -5.231277 7.585235 
1 1 1    0   49   13 o   27.427   3.4110   8.8240   0.9695   9.6061   1.3978   7.0533   3.1642   30.677   2.2782   24.177   6.4303 6.499615 6.821904 
1 1 1    0   49   14 o   25.878   4.0855   7.1433   1.0481   6.4451   1.3824   9.3327   4.3346   24.982   2.7668   26.774   7.6883 -1.792053 8.170963 
1 1 1    0   49   15 o   22.341   3.6906   6.4143   1.0717   8.0732   1.5114   2.3716   3.6833   27.957   2.7031   16.725   6.8684 11.23251 7.381181 
1 1 1    0   49   16 o   12.165   3.8484   0.2015   0.8662  -0.4700   1.1305   2.4023   3.7048   7.6731   3.4653   16.657   6.8725 -8.983490 7.696717 
1 1 1    0   49   17 o   21.585   4.1467   4.8719   0.9547   4.2209   1.2380   7.0656   4.1718   20.097   3.0800   23.072   7.7002 -2.974520 8.293347 
1 1 1    0   49   18 o   14.117   4.2523   1.2624   1.2346   0.8141   1.7756   2.2856   4.0520   11.589   4.7657   16.644   7.0439 -5.055228 8.504573 
1 1 1    0   49   19 o   14.288   4.2170   1.2619   1.2106   2.0367   1.5790  -1.2841   5.1886   13.663   4.7320   14.912   6.9813 -1.249125 8.433912 
1 1 1    0   49   20 o   15.548   3.9564   2.3852   1.1664   3.4560   1.6712  -0.0891   3.8615   17.129   4.7267   13.967   6.3458 3.161180 7.912714 
1 1 1    0   49   21 o   15.413   3.8009   2.1567   1.0769   3.4806   1.3855  -2.4637   4.8353   17.374   4.0569   13.451   6.4287 3.922330 7.601741 
1 1 1    0   49   22 o   17.282   4.7941   3.1934   1.2521   1.9261   1.6620   7.0656   5.0780   13.346   4.8313   21.218   8.2820 -7.872014 9.588149 
1 1 1    0   49   23 o   29.352   4.2758   9.8442   1.3565   7.6739   1.8647   15.636   4.9766   26.454   3.5245   32.250   7.7916 -5.796171 8.551624 
1 1 1    0   49   24 o   19.016   4.8344   4.4390   1.8432   4.4390   1.8432  ?   ?    19.016   4.8344  ?   ?       ?      ? 
1 1 1    0   49   25 o   12.902   5.1499   1.7111   1.9999   1.7111   1.9999  ?   ?    12.902   5.1499  ?   ?       ?      ? 
1 1 1    0   50    0 o   21.060   3.3112   4.5097   1.3947   4.5097   1.3947  ?   ?    21.060   3.3112  ?   ?       ?      ? 
1 1 1    0   50    1 f   18.549   2.5836   3.5113   0.9585   3.5113   0.9585  ?   ?    18.549   2.5836  ?   ?       ?      ? 
1 1 1    0   50    2 o   7.9157   3.2916   0.1843   0.8602   0.1843   0.8602  ?   ?    7.9157   3.2916  ?   ?       ?      ? 
1 1 1    0   50    3 o   23.116   2.1264   5.4190   0.9830   5.4190   0.9830  ?   ?    23.116   2.1264  ?   ?       ?      ? 
1 1 1    0   50    4 o   10.764   3.6433   1.1397   0.9339   1.1397   0.9339  ?   ?    10.764   3.6433  ?   ?       ?      ? 
1 1 1    0   50    5 o   17.696   2.8904   3.2164   1.0230   3.2164   1.0230  ?   ?    17.696   2.8904  ?   ?       ?      ? 
1 1 1    0   50    6 o   13.281   3.5007   1.9016   0.9431   1.9016   0.9431  ?   ?    13.281   3.5007  ?   ?       ?      ? 
1 1 1    0   50    7 o   16.328   3.0575   2.8324   0.9615   2.8324   0.9615  ?   ?    16.328   3.0575  ?   ?       ?      ? 
1 1 1    0   50    8 o   11.529   3.5698   0.1161   0.9622   0.0307   1.4469   0.2857   2.8723   9.6342   4.1472   13.424   5.8116 -3.789455 7.139580 
1 1 1    0   50    9 o   21.368   3.7357   5.0930   0.9781   5.2070   1.4008   4.8292   3.2410   22.423   3.1236   20.313   6.7870 2.110350 7.471299 
1 1 1    0   50   10 o   27.521   3.4655   7.4932   0.9354   6.4328   1.2442   10.706   3.7693   25.068   2.4816   29.975   6.4714 -4.907240 6.930931 
1 1 1    0   50   11 o   13.452   3.7533   1.3828   0.9149   1.5544   1.2933   0.9677   3.1273   12.406   4.2839   14.499   6.1642 -2.092953 7.506630 
1 1 1    0   50   12 o   18.070   3.3718   3.7571   0.9093   4.8998   1.3332   1.3056   2.8600   21.700   3.0720   14.441   6.0033 7.259674 6.743626 
1 1 1    0   50   13 o   18.639   4.3011   3.2297   0.9227   2.0214   1.1950   7.3236   4.0489   13.586   4.0760   23.692   7.5753 -10.10643 8.602254 
1 1 1    0   50   14 o   24.092   4.2833   6.8218   1.1349   6.7891   1.5084   6.9212   4.5834   25.525   2.9546   22.659   8.0409 2.866278 8.566530 
1 1 1    0   50   15 o   24.069   4.0714   7.6110   1.1750   9.0225   1.5698   3.4099   4.6725   29.549   2.6563   18.590   7.6974 10.95806 8.142846 
1 1 1    0   50   16 o   11.110   3.6972  -0.7737   0.8939  -1.5206   1.1766   1.5882   3.7202   6.5447   3.1382   15.675   6.6955 -9.130377 7.394489 
1 1 1    0   50   17 o   10.743   3.6507  -0.7390   0.9106  -0.8663   1.1735  -0.2980   4.0643   7.2497   3.3666   14.235   6.4789 -6.985592 7.301362 
1 1 1    0   50   18 o   18.139   4.3193   3.8027   1.1670   3.8984   1.5852   3.5359   4.4237   18.393   4.3683   17.886   7.4528 0.5063591 8.638699 
1 1 1    0   50   19 o   12.796   4.0243   0.4726   1.1688   1.0445   1.5514  -1.2749   4.7401   11.413   4.5420   14.180   6.6444 -2.766542 8.048518 
1 1 1    0   50   20 o   17.664   4.2462   3.6434   1.4838   3.6434   1.4838  ?   ?    17.664   4.2462  ?   ?       ?      ? 
1 1 1    0   50   21 o   14.227   5.0208   2.3071   1.7848   2.3071   1.7848  ?   ?    14.227   5.0208  ?   ?       ?      ? 
1 1 1    0   50   22 o   17.685   4.8868   3.8492   1.7848   3.8492   1.7848  ?   ?    17.685   4.8868  ?   ?       ?      ? 
1 1 1    0   50   23 o   16.497   5.0237   3.3915   1.8063   3.3915   1.8063  ?   ?    16.497   5.0237  ?   ?       ?      ? 
1 1 1    0   50   24 o   11.606   4.7208   1.1766   1.7234   1.1766   1.7234  ?   ?    11.606   4.7208  ?   ?       ?      ? 
1 1 1    0   51    1 o   5.7455   2.6661  -0.6113   0.7342  -0.6113   0.7342  ?   ?    5.7455   2.6661  ?   ?       ?      ? 
1 1 1    0   51    2 o   10.227   3.6775   0.9492   0.9615   0.9492   0.9615  ?   ?    10.227   3.6775  ?   ?       ?      ? 
1 1 1    0   51    3 o   13.678   3.6566   2.0275   1.0199   2.0275   1.0199  ?   ?    13.678   3.6566  ?   ?       ?      ? 
1 1 1    0   51    4 o   5.2532   2.5024  -0.8847   0.7188  -0.8847   0.7188  ?   ?    5.2532   2.5024  ?   ?       ?      ? 
1 1 1    0   51    5 o   10.541   3.8134   1.0076   1.0353   1.0076   1.0353  ?   ?    10.541   3.8134  ?   ?       ?      ? 
1 1 1    0   51    6 o   23.342   2.4282   5.5695   1.1336   5.5695   1.1336  ?   ?    23.342   2.4282  ?   ?       ?      ? 
1 1 1    0   51    7 o   13.155   3.7582   1.8770   1.0383   1.8770   1.0383  ?   ?    13.155   3.7582  ?   ?       ?      ? 
1 1 1    0   51    8 o   6.9936   3.0345  -0.0707   0.7864  -0.0707   0.7864  ?   ?    6.9936   3.0345  ?   ?       ?      ? 
1 1 1    0   51    9 o   24.109   3.9131   7.1126   1.0117   7.7783   1.3640   5.2009   3.9168   27.533   2.4770   20.684   7.4238 6.848125 7.826143 
1 1 1    0   51   10 o   15.846   3.9543   2.4848   0.9564   2.6450   1.3056   2.0459   3.5758   15.418   4.1442   16.275   6.7359 -0.8573236 7.908663 
1 1 1    0   51   11 o   10.502   3.3478  -0.5068   0.9548   0.2611   1.4008  -2.1504   2.9983   9.7896   4.1422   11.215   5.2606 -1.425508 6.695626 
1 1 1    0   51   12 o   16.196   3.9691   2.6993   0.9966   2.9891   1.3670   1.9200   3.6772   16.312   4.1731   16.080   6.7528 0.2325287 7.938194 
1 1 1    0   51   13 o   22.290   3.9696   6.0374   1.0511   6.6263   1.4193   4.3561   4.0520   25.275   2.8076   19.305   7.4262 5.969976 7.939258 
1 1 1    0   51   14 o   14.390   4.0995   1.7096   1.0944   1.4899   1.5759   2.2088   3.5819   12.550   4.6818   16.229   6.7308 -3.679100 8.199000 
1 1 1    0   51   15 o   18.307   4.5475   3.7565   1.2062   3.1764   1.6589   5.3023   4.4206   16.531   4.7593   20.084   7.7503 -3.553024 9.094920 
1 1 1    0   51   16 o   8.9768   3.2066  -2.5176   0.9463  -1.8340   1.2288  -4.8077   4.1165   6.4126   3.1038   11.541   5.6122 -5.128484 6.413271 
1 1 1    0   51   17 o   14.110   3.6692   0.9243   1.1908   3.3085   1.6650  -5.0627   4.1810   16.752   4.7506   11.468   5.5931 5.283932 7.338359 
1 1 1    0   51   18 o   13.205   4.1814   0.7085   0.9622  -0.3011   1.2288   4.3530   4.4360   8.1676   3.6537   18.243   7.5224 -10.07516 8.362719 
1 1 1    0   51   19 o   11.333   3.7787  -0.3662   1.0431  -0.1106   1.3578  -1.2134   4.5005   8.8805   3.9176   13.786   6.4627 -4.905669 7.557324 
1 1 1    0   51   20 o   17.278   4.8345   3.6280   1.7357   3.6280   1.7357  ?   ?    17.278   4.8345  ?   ?       ?      ? 
1 1 1    0   51   21 o   12.402   4.9433   1.4316   1.8401   1.4316   1.8401  ?   ?    12.402   4.9433  ?   ?       ?      ? 
1 1 1    0   51   22 o   7.6205   3.6547  -1.7787   1.5974  -1.7787   1.5974  ?   ?    7.6205   3.6547  ?   ?       ?      ? 
1 1 1    0   52    0 f   17.054   4.0157   3.1181   1.3486   3.1181   1.3486  ?   ?    17.054   4.0157  ?   ?       ?      ? 
1 1 1    0   52    1 o   14.843   3.3942   2.3900   0.9861   2.3900   0.9861  ?   ?    14.843   3.3942  ?   ?       ?      ? 
1 1 1    0   52    2 o   8.8803   3.5073   0.5130   0.9185   0.5130   0.9185  ?   ?    8.8803   3.5073  ?   ?       ?      ? 
1 1 1    0   52    3 o   10.552   3.6461   1.0906   0.9370   1.0906   0.9370  ?   ?    10.552   3.6461  ?   ?       ?      ? 
1 1 1    0   52    4 o   9.0918   3.6836   0.4393   1.0445   0.4393   1.0445  ?   ?    9.0918   3.6836  ?   ?       ?      ? 
1 1 1    0   52    5 o   15.194   3.3648   2.5068   0.9953   2.5068   0.9953  ?   ?    15.194   3.3648  ?   ?       ?      ? 
1 1 1    0   52    6 o   23.863   2.3752   5.8337   1.1336   5.8337   1.1336  ?   ?    23.863   2.3752  ?   ?       ?      ? 
1 1 1    0   52    7 o   19.051   3.0396   3.7786   1.1581   3.7786   1.1581  ?   ?    19.051   3.0396  ?   ?       ?      ? 
1 1 1    0   52    8 o   17.760   3.3400   3.4099   1.1428   3.4099   1.1428  ?   ?    17.760   3.3400  ?   ?       ?      ? 
1 1 1    0   52    9 o   21.653   2.4402   4.8230   1.0568   4.8230   1.0568  ?   ?    21.653   2.4402  ?   ?       ?      ? 
1 1 1    0   52   10 o   20.803   3.8059   5.1034   1.0329   5.5972   1.4776   3.9567   3.4314   23.102   3.1980   18.505   6.9074 4.597269 7.611819 
1 1 1    0   52   11 o   15.642   3.6662   2.4400   1.0034   3.4929   1.4408   0.0246   3.3055   17.660   4.1457   13.624   6.0478 4.036516 7.332334 
1 1 1    0   52   12 o   24.923   4.0549   6.7050   1.1471   5.5327   1.6005   9.6706   4.0489   22.808   3.5087   27.039   7.3116 -4.230577 8.109870 
1 1 1    0   52   13 f   24.230   4.0729   6.7940   1.1059   6.3867   1.5268   7.8643   4.0120   24.614   3.1015   23.846   7.5323 0.7681160 8.145819 
1 1 1    0   52   14 o   22.256   3.9140   6.5648   1.1560   8.0056   1.5483   2.3194   4.5619   27.659   2.7989   16.853   7.3105 10.80566 7.828012 
1 1 1    0   52   15 o   10.980   3.5461  -0.0997   0.9076  -0.3994   1.2626   0.6666   3.2287   8.1834   3.6808   13.776   6.0622 -5.592898 7.092101 
1 1 1    0   52   16 o   14.647   4.4118   1.7329   1.1655   1.5360   1.5053   2.4084   5.1640   12.331   4.5805   16.962   7.5415 -4.631385 8.823589 
1 1 1    0   52   17 o   12.341   3.9912   0.4068   1.0735   0.2673   1.4131   0.8479   4.4667   9.6202   4.1185   15.061   6.8379 -5.440826 7.982405 
1 1 1    0   52   18 o   11.000   4.1771   1.1182   1.2687   1.1182   1.2687  ?   ?    11.000   4.1771  ?   ?       ?      ? 
1 1 1    0   52   19 o   10.127   4.3883   0.2642   1.6404   0.2642   1.6404  ?   ?    10.127   4.3883  ?   ?       ?      ? 
1 1 1    0   52   20 o   8.0546   3.7134  -0.7465   1.3947  -0.7465   1.3947  ?   ?    8.0546   3.7134  ?   ?       ?      ? 
1 1 1    0   52   21 o   12.600   4.6782   1.7418   1.5698   1.7418   1.5698  ?   ?    12.600   4.6782  ?   ?       ?      ? 
1 1 1    0   53    1 o   16.130   3.1205   2.7986   0.9708   2.7986   0.9708  ?   ?    16.130   3.1205  ?   ?       ?      ? 
1 1 1    0   53    2 o   13.041   3.7170   1.8616   1.0168   1.8616   1.0168  ?   ?    13.041   3.7170  ?   ?       ?      ? 
1 1 1    0   53    3 o   6.1389   2.9309  -1.2227   0.9984  -1.2227   0.9984  ?   ?    6.1389   2.9309  ?   ?       ?      ? 
1 1 1    0   53    4 f   22.506   2.3955   5.2040   1.0783   5.2040   1.0783  ?   ?    22.506   2.3955  ?   ?       ?      ? 
1 1 1    0   53    5 o   19.063   2.8121   3.7724   1.0721   3.7724   1.0721  ?   ?    19.063   2.8121  ?   ?       ?      ? 
1 1 1    0   53    6 o   15.101   3.6552   2.5160   1.0936   2.5160   1.0936  ?   ?    15.101   3.6552  ?   ?       ?      ? 
1 1 1    0   53    7 o   22.327   2.4836   5.1302   1.1090   5.1302   1.1090  ?   ?    22.327   2.4836  ?   ?       ?      ? 
1 1 1    0   53    8 o   8.8375   3.6719   0.3011   1.0691   0.3011   1.0691  ?   ?    8.8375   3.6719  ?   ?       ?      ? 
1 1 1    0   53    9 o   18.364   3.0278   3.5297   1.1121   3.5297   1.1121  ?   ?    18.364   3.0278  ?   ?       ?      ? 
1 1 1    0   53   10 o   11.187   3.6204  -0.1700   0.9560   0.0399   1.2933  -0.7649   3.6649   9.0212   3.9025   13.353   6.0992 -4.331685 7.240893 
1 1 1    0   53   11 f   13.563   3.7412   1.5910   0.9531   1.9077   1.3732   0.8724   3.1150   13.208   4.4178   13.918   6.0391 -0.7092037 7.482483 
1 1 1    0   53   12 o   20.282   4.1384   4.8558   1.0968   4.8599   1.4899   4.8445   4.1564   21.279   3.5010   19.285   7.5000 1.993465 8.276862 
1 1 1    0   53   13 o   19.595   3.4816   4.8185   1.0486   6.4911   1.5452   1.2872   3.2625   24.741   3.1228   14.449   6.2236 10.29251 6.963132 
1 1 1    0   53   14 o   11.093   4.4546   0.9370   1.5084   0.9370   1.5084  ?   ?    11.093   4.4546  ?   ?       ?      ? 
1 1 1    0   53   15 o   8.1342   3.6284  -0.2611   1.2042  -0.2611   1.2042  ?   ?    8.1342   3.6284  ?   ?       ?      ? 
1 1 1    0   53   16 o   11.654   4.4990   1.2411   1.4899   1.2411   1.4899  ?   ?    11.654   4.4990  ?   ?       ?      ? 
1 1 1    0   53   17 o   14.398   4.5944   2.4484   1.4899   2.4484   1.4899  ?   ?    14.398   4.5944  ?   ?       ?      ? 
1 1 1    0   53   18 o   8.1216   3.8985  -2.0183   1.8278  -2.0183   1.8278  ?   ?    8.1216   3.8985  ?   ?       ?      ? 
1 1 1    0   53   19 o   18.817   4.3730   4.2209   1.6159   4.2209   1.6159  ?   ?    18.817   4.3730  ?   ?       ?      ? 
1 1 1    0   53   20 o   14.669   4.6531   2.6481   1.5299   2.6481   1.5299  ?   ?    14.669   4.6531  ?   ?       ?      ? 
1 1 1    0   54    0 o   13.024   4.4474   1.6650   1.3916   1.6650   1.3916  ?   ?    13.024   4.4474  ?   ?       ?      ? 
1 1 1    0   54    1 o   23.624   2.4317   5.7385   1.1489   5.7385   1.1489  ?   ?    23.624   2.4317  ?   ?       ?      ? 
1 1 1    0   54    2 o   21.579   2.5198   4.7985   1.0875   4.7985   1.0875  ?   ?    21.579   2.5198  ?   ?       ?      ? 
1 1 1    0   54    3 o   11.314   3.8910   1.2964   1.0660   1.2964   1.0660  ?   ?    11.314   3.8910  ?   ?       ?      ? 
1 1 1    0   54    4 o   8.7553   3.7297   0.1352   1.1489   0.1352   1.1489  ?   ?    8.7553   3.7297  ?   ?       ?      ? 
1 1 1    0   54    5 f   11.307   4.0051   1.2657   1.1366   1.2657   1.1366  ?   ?    11.307   4.0051  ?   ?       ?      ? 
1 1 1    0   54    6 o   8.7718   3.5993   0.3748   1.0107   0.3748   1.0107  ?   ?    8.7718   3.5993  ?   ?       ?      ? 
1 1 1    0   54    7 o   9.8799   3.8872   0.7250   1.1244   0.7250   1.1244  ?   ?    9.8799   3.8872  ?   ?       ?      ? 
1 1 1    0   54    8 o   15.243   3.9269   2.6235   1.2042   2.6235   1.2042  ?   ?    15.243   3.9269  ?   ?       ?      ? 
1 1 1    0   54    9 o   19.355   2.7379   3.9137   1.0598   3.9137   1.0598  ?   ?    19.355   2.7379  ?   ?       ?      ? 
1 1 1    0   54   10 o   18.741   3.1145   3.7202   1.1674   3.7202   1.1674  ?   ?    18.741   3.1145  ?   ?       ?      ? 
1 1 1    0   54   11 o   7.1433   3.4214  -1.6589   1.3885  -1.6589   1.3885  ?   ?    7.1433   3.4214  ?   ?       ?      ? 
1 1 1    0   54   12 o   10.065   4.1390   0.6083   1.3394   0.6083   1.3394  ?   ?    10.065   4.1390  ?   ?       ?      ? 
1 1 1    0   54   13 o   17.614   4.4795   3.6710   1.5821   3.6710   1.5821  ?   ?    17.614   4.4795  ?   ?       ?      ? 
1 1 1    0   54   14 o   24.962   2.9659   6.6048   1.4807   6.6048   1.4807  ?   ?    24.962   2.9659  ?   ?       ?      ? 
1 1 1    0   54   15 o   14.154   4.6112   2.3470   1.4961   2.3470   1.4961  ?   ?    14.154   4.6112  ?   ?       ?      ? 
1 1 1    0   54   16 o   15.080   4.5114   2.7187   1.4653   2.7187   1.4653  ?   ?    15.080   4.5114  ?   ?       ?      ? 
1 1 1    0   54   17 o   7.1684   3.4697  -2.0982   1.5360  -2.0982   1.5360  ?   ?    7.1684   3.4697  ?   ?       ?      ? 
1 1 1    0   54   18 o   11.216   4.7139   0.8356   1.7940   0.8356   1.7940  ?   ?    11.216   4.7139  ?   ?       ?      ? 
1 1 1    0   55    1 o   9.3849   3.7954   0.5345   1.1059   0.5345   1.1059  ?   ?    9.3849   3.7954  ?   ?       ?      ? 
1 1 1    0   55    2 o   18.139   2.8537   3.4468   1.0353   3.4468   1.0353  ?   ?    18.139   2.8537  ?   ?       ?      ? 
1 1 1    0   55    3 o   9.2673   3.7706   0.4915   1.0998   0.4915   1.0998  ?   ?    9.2673   3.7706  ?   ?       ?      ? 
1 1 1    0   55    4 o   9.4347   3.7356   0.6328   1.0445   0.6328   1.0445  ?   ?    9.4347   3.7356  ?   ?       ?      ? 
1 1 1    0   55    5 o   18.348   2.7877   3.5236   1.0230   3.5236   1.0230  ?   ?    18.348   2.7877  ?   ?       ?      ? 
1 1 1    0   55    6 o   12.765   4.0543   1.8033   1.1612   1.8033   1.1612  ?   ?    12.765   4.0543  ?   ?       ?      ? 
1 1 1    0   55    7 o   19.625   3.0447   4.0735   1.1950   4.0735   1.1950  ?   ?    19.625   3.0447  ?   ?       ?      ? 
1 1 1    0   55    8 o   14.129   4.0439   2.2764   1.2012   2.2764   1.2012  ?   ?    14.129   4.0439  ?   ?       ?      ? 
1 1 1    0   55    9 o   13.950   4.0470   2.2303   1.1950   2.2303   1.1950  ?   ?    13.950   4.0470  ?   ?       ?      ? 
1 1 1    0   55   10 o   7.5184   3.4901  -0.8479   1.2595  -0.8479   1.2595  ?   ?    7.5184   3.4901  ?   ?       ?      ? 
1 1 1    0   55   11 o   11.720   3.7949   1.5053   1.0138   1.5053   1.0138  ?   ?    11.720   3.7949  ?   ?       ?      ? 
1 1 1    0   55   12 o   15.396   4.7698   2.8140   1.6189   2.8140   1.6189  ?   ?    15.396   4.7698  ?   ?       ?      ? 
1 1 1    0   55   13 o   15.454   4.0686   2.7863   1.2749   2.7863   1.2749  ?   ?    15.454   4.0686  ?   ?       ?      ? 
1 1 1    0   55   14 o   8.8368   4.1346  -1.1581   1.8125  -1.1581   1.8125  ?   ?    8.8368   4.1346  ?   ?       ?      ? 
1 1 1    0   55   15 o   20.102   4.3924   4.7954   1.7172   4.7954   1.7172  ?   ?    20.102   4.3924  ?   ?       ?      ? 
1 1 1    0   55   16 o   11.261   4.5246   1.0875   1.5575   1.0875   1.5575  ?   ?    11.261   4.5246  ?   ?       ?      ? 
1 1 1    0   56    0 o   15.860   4.9123   2.7402   1.7172   2.7402   1.7172  ?   ?    15.860   4.9123  ?   ?       ?      ? 
1 1 1    0   56    1 o   19.326   2.7659   3.9199   1.0691   3.9199   1.0691  ?   ?    19.326   2.7659  ?   ?       ?      ? 
1 1 1    0   56    2 o   8.8720   3.7498   0.2519   1.1459   0.2519   1.1459  ?   ?    8.8720   3.7498  ?   ?       ?      ? 
1 1 1    0   56    3 o   5.0954   2.5127  -1.9323   0.9277  -1.9323   0.9277  ?   ?    5.0954   2.5127  ?   ?       ?      ? 
1 1 1    0   56    4 o   7.5421   3.2562   0.0215   0.8970   0.0215   0.8970  ?   ?    7.5421   3.2562  ?   ?       ?      ? 
1 1 1    0   56    5 o   12.025   3.8478   1.6036   1.0445   1.6036   1.0445  ?   ?    12.025   3.8478  ?   ?       ?      ? 
1 1 1    0   56    6 o   12.950   4.0324   1.9046   1.1551   1.9046   1.1551  ?   ?    12.950   4.0324  ?   ?       ?      ? 
1 1 1    0   56    7 o   5.4640   2.7134  -2.5559   1.1366  -2.5559   1.1366  ?   ?    5.4640   2.7134  ?   ?       ?      ? 
1 1 1    0   56    8 o   8.6351   3.5749   0.3533   1.0076   0.3533   1.0076  ?   ?    8.6351   3.5749  ?   ?       ?      ? 
1 1 1    0   56    9 o   10.138   3.9472   0.8509   1.1520   0.8509   1.1520  ?   ?    10.138   3.9472  ?   ?       ?      ? 
1 1 1    0   56   10 o   10.508   4.0472   0.9830   1.2042   0.9830   1.2042  ?   ?    10.508   4.0472  ?   ?       ?      ? 
1 1 1    0   56   11 o   13.121   4.1046   1.9845   1.1950   1.9845   1.1950  ?   ?    13.121   4.1046  ?   ?       ?      ? 
1 1 1    0   56   12 o   13.199   4.6368   1.9814   1.5206   1.9814   1.5206  ?   ?    13.199   4.6368  ?   ?       ?      ? 
1 1 1    0   56   13 o   8.9201   4.0666  -0.5714   1.6159  -0.5714   1.6159  ?   ?    8.9201   4.0666  ?   ?       ?      ? 
1 1 1    0   56   14 o   15.385   4.2795   2.8385   1.3640   2.8385   1.3640  ?   ?    15.385   4.2795  ?   ?       ?      ? 
1 1 1    0   57    1 o   8.0101   3.4968  -0.0430   1.0568  -0.0430   1.0568  ?   ?    8.0101   3.4968  ?   ?       ?      ? 
1 1 1    0   57    2 o   6.9894   3.1003  -0.1997   0.8663  -0.1997   0.8663  ?   ?    6.9894   3.1003  ?   ?       ?      ? 
1 1 1    0   57    3 f   13.236   4.2016   1.9845   1.2472   1.9845   1.2472  ?   ?    13.236   4.2016  ?   ?       ?      ? 
1 1 1    0   57    4 o   11.826   4.0085   1.5114   1.1305   1.5114   1.1305  ?   ?    11.826   4.0085  ?   ?       ?      ? 
1 1 1    0   57    5 o   9.1804   3.9053   0.2642   1.2564   0.2642   1.2564  ?   ?    9.1804   3.9053  ?   ?       ?      ? 
1 1 1    0   57    6 o   12.004   4.0947   1.5790   1.1796   1.5790   1.1796  ?   ?    12.004   4.0947  ?   ?       ?      ? 
1 1 1    0   57    7 o   6.0518   2.9035  -1.2718   1.0107  -1.2718   1.0107  ?   ?    6.0518   2.9035  ?   ?       ?      ? 
1 1 1    0   57    8 o   12.184   3.8551   1.6773   1.0506   1.6773   1.0506  ?   ?    12.184   3.8551  ?   ?       ?      ? 
1 1 1    0   57    9 o   8.8591   3.8300   0.1321   1.2442   0.1321   1.2442  ?   ?    8.8591   3.8300  ?   ?       ?      ? 
1 1 1    0   57   10 o   16.611   3.7101   3.1611   1.2012   3.1611   1.2012  ?   ?    16.611   3.7101  ?   ?       ?      ? 
1 1 1    0   57   11 o   16.361   3.6349   3.0659   1.1581   3.0659   1.1581  ?   ?    16.361   3.6349  ?   ?       ?      ? 
1 1 1    0   57   12 o   8.3047   3.6661  -0.0676   1.1919  -0.0676   1.1919  ?   ?    8.3047   3.6661  ?   ?       ?      ? 
1 1 1    0   58    0 f   12.792   4.7361   1.5114   1.6067   1.5114   1.6067  ?   ?    12.792   4.7361  ?   ?       ?      ? 
1 1 1    0   58    1 o   9.0704   3.6512   0.5622   1.0168   0.5622   1.0168  ?   ?    9.0704   3.6512  ?   ?       ?      ? 
1 1 1    0   58    2 o   9.2861   3.9205   0.3594   1.2503   0.3594   1.2503  ?   ?    9.2861   3.9205  ?   ?       ?      ? 
1 1 1    0   58    3 o   14.230   4.0687   2.3654   1.2165   2.3654   1.2165  ?   ?    14.230   4.0687  ?   ?       ?      ? 
1 1 1    0   58    4 o   7.4422   3.3826  -0.4516   1.0998  -0.4516   1.0998  ?   ?    7.4422   3.3826  ?   ?       ?      ? 
1 1 1    0   58    5 o   7.8383   3.4873  -0.2089   1.1059  -0.2089   1.1059  ?   ?    7.8383   3.4873  ?   ?       ?      ? 
1 1 1    0   58    6 o   10.976   4.2065   1.1366   1.2964   1.1366   1.2964  ?   ?    10.976   4.2065  ?   ?       ?      ? 
1 1 1    0   58    7 o   18.471   3.9489   3.9598   1.4162   3.9598   1.4162  ?   ?    18.471   3.9489  ?   ?       ?      ? 
1 1 1    0   58    8 o   9.8680   4.1696   0.4792   1.4162   0.4792   1.4162  ?   ?    9.8680   4.1696  ?   ?       ?      ? 
1 1 1    0   58    9 o   9.7093   3.9505   0.6728   1.2073   0.6728   1.2073  ?   ?    9.7093   3.9505  ?   ?       ?      ? 
1 1 1    0   59    1 o   13.716   4.7171   2.2333   1.5667   2.2333   1.5667  ?   ?    13.716   4.7171  ?   ?       ?      ? 
1 1 1    0   59    2 o   6.7708   3.2380  -1.3701   1.2319  -1.3701   1.2319  ?   ?    6.7708   3.2380  ?   ?       ?      ? 
1 1 1    0   59    3 o   7.4007   3.2766  -0.1382   0.9615  -0.1382   0.9615  ?   ?    7.4007   3.2766  ?   ?       ?      ? 
1 1 1    0   59    4 o   13.799   3.8227   2.2303   1.0906   2.2303   1.0906  ?   ?    13.799   3.8227  ?   ?       ?      ? 
1 1 1    1    0    2 o  199.277   3.5095  397.606   13.978  397.606   13.978  397.606   13.978  199.277   3.5095  199.277   3.5095 0.000000 0.000000 
1 1 1    1    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    4 o   92.035   1.3475   84.763   2.4791   84.763   2.4791   84.763   2.4791   92.035   1.3475   92.035   1.3475 0.000000 0.000000 
1 1 1    1    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    6 o  254.859   3.2623  650.059   16.623  650.059   16.623  650.059   16.623  254.859   3.2623  254.859   3.2623 0.000000 0.000000 
1 1 1    1    0    7 o   85.026   1.4697   72.364   2.4975   72.364   2.4975   72.364   2.4975   85.026   1.4697   85.026   1.4697 0.000000 0.000000 
1 1 1    1    0    8 o  278.728   3.6661  777.578   20.429  777.578   20.429  777.578   20.429  278.728   3.6661  278.728   3.6661 0.000000 0.000000 
1 1 1    1    0    9 o  214.294   3.1309  459.611   13.412  459.611   13.412  459.611   13.412  214.294   3.1309  214.294   3.1309 0.000000 0.000000 
1 1 1    1    0   10 o  321.981   4.2029  1037.57   27.055  1037.57   27.055  1037.57   27.055  321.981   4.2029  321.981   4.2029 0.000000 0.000000 
1 1 1    1    0   11 o  132.624   2.1961  176.047   5.8214  176.047   5.8214  176.047   5.8214  132.624   2.1961  132.624   2.1961 0.000000 0.000000 
1 1 1    1    0   12 o   18.178   1.7981   3.4007   0.6420   3.4007   0.6420   3.4007   0.6420   18.178   1.7981   18.178   1.7981 0.000000 0.000000 
1 1 1    1    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   14 o   9.0651   4.8191   1.1919   1.1674   1.1919   1.1674   1.1919   1.1674   9.0651   4.8191   9.0651   4.8191 0.000000 0.000000 
1 1 1    1    0   15 o  430.985   5.4130  1859.17   46.642  1859.17   46.642  1859.17   46.642  430.985   5.4130  430.985   5.4130 0.000000 0.000000 
1 1 1    1    0   16 o   32.738   1.9234   10.829   1.2503   10.829   1.2503   10.829   1.2503   32.738   1.9234   32.738   1.9234 0.000000 0.000000 
1 1 1    1    0   17 o  209.165   3.0093  437.873   12.583  437.873   12.583  437.873   12.583  209.165   3.0093  209.165   3.0093 0.000000 0.000000 
1 1 1    1    0   18 o  530.690   6.3777  2821.18   67.670  2821.18   67.670  2821.18   67.670  530.690   6.3777  530.690   6.3777 0.000000 0.000000 
1 1 1    1    0   19 f   7.2367   3.7998   0.7649   0.7188   0.7649   0.7188   0.7649   0.7188   7.2367   3.7998   7.2367   3.7998 0.000000 0.000000 
1 1 1    1    0   20 o  101.098   2.1810  102.377   4.4052  102.377   4.4052  102.377   4.4052  101.098   2.1810  101.098   2.1810 0.000000 0.000000 
1 1 1    1    0   21 o   19.712   3.5494   4.2179   1.2718   4.2179   1.2718   4.2179   1.2718   19.712   3.5494   19.712   3.5494 0.000000 0.000000 
1 1 1    1    0   22 o  220.899   3.2488  488.653   14.346  488.653   14.346  488.653   14.346  220.899   3.2488  220.899   3.2488 0.000000 0.000000 
1 1 1    1    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   24 o   36.683   2.5154   13.652   1.8278   13.652   1.8278   13.652   1.8278   36.683   2.5154   36.683   2.5154 0.000000 0.000000 
1 1 1    1    0   25 o  294.868   3.9746  871.255   23.430  871.255   23.430  871.255   23.430  294.868   3.9746  294.868   3.9746 0.000000 0.000000 
1 1 1    1    0   26 o  123.480   2.0351  152.669   5.0227  152.669   5.0227  152.669   5.0227  123.480   2.0351  123.480   2.0351 0.000000 0.000000 
1 1 1    1    0   27 o  161.774   2.3967  262.103   7.7506  262.103   7.7506  262.103   7.7506  161.774   2.3967  161.774   2.3967 0.000000 0.000000 
1 1 1    1    0   28 o  236.053   3.1793  558.744   15.004  558.744   15.004  558.744   15.004  236.053   3.1793  236.053   3.1793 0.000000 0.000000 
1 1 1    1    0   29 o   85.953   1.6293   74.014   2.7986   74.014   2.7986   74.014   2.7986   85.953   1.6293   85.953   1.6293 0.000000 0.000000 
1 1 1    1    0   30 o  113.325   2.2995  128.827   5.2070  128.827   5.2070  128.827   5.2070  113.325   2.2995  113.325   2.2995 0.000000 0.000000 
1 1 1    1    0   31 f   37.811   2.0644   14.451   1.5514   14.451   1.5514   14.451   1.5514   37.811   2.0644   37.811   2.0644 0.000000 0.000000 
1 1 1    1    0   32 o   13.428   4.7801   2.3962   1.1674   2.3962   1.1674   2.3962   1.1674   13.428   4.7801   13.428   4.7801 0.000000 0.000000 
1 1 1    1    0   33 o   9.0810   4.7036   1.2288   1.0906   1.2288   1.0906   1.2288   1.0906   9.0810   4.7036   9.0810   4.7036 0.000000 0.000000 
1 1 1    1    0   34 o   51.784   1.9249   27.000   1.9876   27.000   1.9876   27.000   1.9876   51.784   1.9249   51.784   1.9249 0.000000 0.000000 
1 1 1    1    0   35 o   3.2542   2.4085  -2.3777   0.9738  -2.3777   0.9738  -2.3777   0.9738   3.2542   2.4085   3.2542   2.4085 0.000000 0.000000 
1 1 1    1    0   36 o   53.107   2.0865   28.477   2.2088   28.477   2.2088   28.477   2.2088   53.107   2.0865   53.107   2.0865 0.000000 0.000000 
1 1 1    1    0   37 o   67.677   1.9395   46.157   2.6204   46.157   2.6204   46.157   2.6204   67.677   1.9395   67.677   1.9395 0.000000 0.000000 
1 1 1    1    0   38 o   59.808   1.8995   36.093   2.2671   36.093   2.2671   36.093   2.2671   59.808   1.8995   59.808   1.8995 0.000000 0.000000 
1 1 1    1    0   39 o   15.742   5.5941   3.3946   1.6005   3.3946   1.6005   3.3946   1.6005   15.742   5.5941   15.742   5.5941 0.000000 0.000000 
1 1 1    1    0   40 o   47.846   2.0791   23.258   1.9814   23.258   1.9814   23.258   1.9814   47.846   2.0791   47.846   2.0791 0.000000 0.000000 
1 1 1    1    0   41 o   4.1966   3.0384  -1.8801   1.2104  -1.8801   1.2104  -1.8801   1.2104   4.1966   3.0384   4.1966   3.0384 0.000000 0.000000 
1 1 1    1    0   42 o   32.119   2.7602   10.789   1.7480   10.789   1.7480   10.789   1.7480   32.119   2.7602   32.119   2.7602 0.000000 0.000000 
1 1 1    1    0   43 o   8.1956   5.1130   0.7188   1.6589   0.7188   1.6589   0.7188   1.6589   8.1956   5.1130   8.1956   5.1130 0.000000 0.000000 
1 1 1    1    0   44 o   9.1965   5.9512   0.6912   2.4945   0.6912   2.4945   0.6912   2.4945   9.1965   5.9512   9.1965   5.9512 0.000000 0.000000 
1 1 1    1    1    2 o  192.294   1.7067  369.809   4.6380  391.419   9.4433  348.951   9.1146  197.814   2.3869  186.774   2.4400 11.04025 3.413356 
1 1 1    1    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    6 o   66.185   0.8296   40.080   0.7120   28.093   1.0844   63.001   2.0736   53.002   1.0230   79.369   1.3063 -26.36726 1.659207 
1 1 1    1    1    7 o  270.360   2.4444  729.779   9.3112  765.133   19.857  698.566   17.532  276.503   3.5908  264.216   3.3177 12.28662 4.888878 
1 1 1    1    1    8 o  188.314   1.8465  349.262   4.8420  298.727   8.5309  415.592   11.197  172.809   2.4683  203.819   2.7469 -31.01041 3.692974 
1 1 1    1    1    9 o  132.666   1.5113  176.028   2.8352  174.195   5.6218  177.893   5.7201  131.970   2.1299  133.363   2.1445 -1.393524 3.022536 
1 1 1    1    1   10 o  620.214   10.307  3861.01  127.856  3861.01  127.856  ?   ?   620.214   10.307  ?   ?       ?      ? 
1 1 1    1    1   11 f  470.982   5.0081  2203.29   31.701  2320.65   78.947  2124.55   52.970  481.258   8.2022  460.706   5.7488 20.55252 10.01622 
1 1 1    1    1   12 o  369.788   3.3055  1368.03   17.284  1401.70   34.981  1335.15   34.164  374.285   4.6730  365.291   4.6762 8.994354 6.610919 
1 1 1    1    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   14 o  362.038   3.2457  1311.11   16.613  1282.00   32.618  1341.32   33.856  357.945   4.5564  366.130   4.6236 -8.185425 6.491349 
1 1 1    1    1   15 o  111.262   1.3810  122.397   2.1508  103.004   3.8799  146.519   4.8261  101.485   1.9116  121.038   1.9936 -19.55244 2.762009 
1 1 1    1    1   16 o  292.700   2.6998  856.928   11.172  881.986   22.760  832.769   21.943  296.901   3.8330  288.499   3.8030 8.401459 5.399519 
1 1 1    1    1   17 o  157.526   1.6522  247.843   3.6691  256.152   7.7660  240.402   6.9550  160.023   2.4265  155.029   2.2431 4.994308 3.304492 
1 1 1    1    1   18 o  252.286   2.3992  629.293   8.4170  566.682   14.841  711.330   19.446  237.977   3.1181  266.595   3.6471 -28.61760 4.798306 
1 1 1    1    1   19 o  249.067   2.6042  620.942   9.1630  616.645   17.811  625.495   18.871  248.187   3.5883  249.947   3.7751 -1.760010 5.208367 
1 1 1    1    1   20 o  131.487   1.6783  172.402   3.1028  163.698   5.7631  182.553   6.7215  127.908   2.2528  135.066   2.4882 -7.157616 3.356561 
1 1 1    1    1   21 o  289.574   2.6391  830.146   10.662  736.631   18.967  950.212   24.352  271.199   3.4968  307.950   3.9538 -36.75058 5.278298 
1 1 1    1    1   22 o  386.778   3.5006  1501.03   19.145  1471.44   37.755  1531.47   38.839  382.918   4.9299  390.638   4.9713 -7.720795 7.001231 
1 1 1    1    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   24 o   86.998   1.2728   75.820   1.5560   74.259   3.3055   77.209   2.9399   86.148   1.9185   87.848   1.6733 -1.700302 2.545675 
1 1 1    1    1   25 o  179.073   1.8324  320.996   4.6282  323.190   9.6829  318.987   8.8658  179.650   2.6949  178.497   2.4835 1.153137 3.664738 
1 1 1    1    1   26 o   42.784   1.3932   18.288   0.8414   17.332   1.6067   19.338   1.7664   41.614   1.9304   43.955   2.0093 -2.340698 2.786388 
1 1 1    1    1   27 o  232.956   2.3534  544.478   7.7528  542.134   15.569  546.803   15.443  232.452   3.3488  233.460   3.3074 -1.008423 4.706763 
1 1 1    1    1   28 o  125.996   1.5575  158.753   2.7656  166.035   5.8829  152.291   5.2193  128.708   2.2854  123.285   2.1168 5.422142 3.115060 
1 1 1    1    1   29 o   13.733   2.8304   1.9380   0.5844   1.7695   1.1766   2.1043   1.1612   13.234   4.0595   14.232   3.9453 -0.9981585 5.660775 
1 1 1    1    1   30 f  113.275   1.4474  128.694   2.3181  128.182   4.5681  129.221   4.7063  113.051   2.0203  113.499   2.0733 -0.4481125 2.894865 
1 1 1    1    1   31 o   83.745   1.9790   0.0000   0.0000  ?   ?    70.376   3.3147  ?   ?    83.745   1.9790      ?      ? 
1 1 1    1    1   32 f   35.913   1.4118   12.782   0.7082   10.921   1.2626   15.160   1.6128   32.981   1.9141   38.845   2.0759 -5.864113 2.823693 
1 1 1    1    1   33 o   75.346   1.2533   55.737   1.3084   69.956   3.0996   45.352   2.2641   83.465   1.8569   67.228   1.6839 16.23666 2.506657 
1 1 1    1    1   34 o   30.700   1.5360   9.4817   0.6659   10.270   1.3763   8.7429   1.2902   31.936   2.1547   29.463   2.1896 2.472731 3.071946 
1 1 1    1    1   35 o   69.271   1.3298   48.290   1.3014   48.875   2.6819   47.739   2.5283   69.668   1.9247   68.875   1.8354 0.7931595 2.659577 
1 1 1    1    1   36 o   57.021   1.4687   32.842   1.1816   32.778   2.2733   32.910   2.4607   56.986   1.9946   57.056   2.1564 -0.7009125E-01 2.937383 
1 1 1    1    1   37 o  103.719   1.6263  109.007   2.3783  113.175   5.0319  105.271   4.5097  105.540   2.3839  101.899   2.2128 3.640648 3.252630 
1 1 1    1    1   38 o   59.771   1.4414   36.203   1.2162   36.741   2.5313   35.706   2.3409   60.172   2.1034   59.371   1.9714 0.8012543 2.882842 
1 1 1    1    1   39 o   16.712   3.2822   2.9825   0.9407   0.5714   1.9968   5.1302   1.7787   11.866   4.9794   21.558   4.2773 -9.691871 6.564326 
1 1 1    1    1   40 o   43.382   1.7030   19.228   1.0082   20.131   2.4115   18.579   1.7326   44.081   2.7353   42.683   2.0296 1.398075 3.406069 
1 1 1    1    1   41 o   33.333   2.1971   11.890   1.0060   8.8996   2.0275   14.835   1.9968   28.869   3.5116   37.797   2.6415 -8.928234 4.394159 
1 1 1    1    1   42 o   65.617   1.5446   44.378   1.4329   45.979   2.8969   42.811   2.8355   66.802   2.1683   64.432   2.2003 2.370140 3.089149 
1 1 1    1    1   43 o   15.588   3.5270   2.9040   0.8763   2.8017   1.9692   2.9860   1.5790   15.331   5.2868   15.845   4.6699 -0.5134230 7.053949 
1 1 1    1    1   44 o   16.815   4.4671   3.6141   1.4466   4.0458   2.2518   2.8385   4.0458   17.593   5.6517   16.036   6.9194 1.556286 8.934195 
1 1 1    1    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    4 o  227.538   2.0222  511.420   6.4208  593.479   14.675  447.587   11.416  243.554   3.0127  211.521   2.6984 32.03358 4.044470 
1 1 1    1    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    6 f  218.746   2.0533  476.734   6.3047  451.190   11.606  507.113   13.802  212.365   2.7326  225.128   3.0655 -12.76332 4.106585 
1 1 1    1    2    7 o  139.010   1.4500  192.337   2.8379  171.052   5.2992  216.880   6.1102  130.771   2.0261  147.249   2.0748 -16.47871 2.899992 
1 1 1    1    2    8 o  475.027   5.5917   0.0000   0.0000  ?   ?   2260.25   53.124  ?   ?   475.027   5.5917      ?      ? 
1 1 1    1    2    9 o  334.736   3.0177  1121.45   14.283  1094.31   28.493  1148.74   28.640  330.672   4.3083  338.800   4.2267 -8.127960 6.035454 
1 1 1    1    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2   11 o  465.627   4.8399  2164.93   30.303  2137.91   51.038  2204.41   74.588  462.171   5.5216  469.084   7.9504 -6.912323 9.679704 
1 1 1    1    2   12 o  133.233   1.3891  176.015   2.5971  203.314   5.7446  153.489   4.7401  142.581   2.0145  123.885   1.9131 18.69579 2.778177 
1 1 1    1    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2   14 o  258.162   2.4762  662.619   8.9879  741.651   19.612  595.755   16.592  272.283   3.6013  244.041   3.3994 28.24161 4.952324 
1 1 1    1    2   15 o  234.449   2.3485  549.941   7.7826  555.267   15.332  544.450   15.805  235.603   3.2538  233.294   3.3874 2.309158 4.697051 
1 1 1    1    2   16 o  220.824   2.2564  487.048   7.0356  514.243   14.706  462.102   13.489  226.724   3.2431  214.925   3.1381 11.79855 4.512786 
1 1 1    1    2   17 o  400.952   3.4530  1604.76   19.518  1499.75   36.793  1723.42   41.570  387.036   4.7532  414.867   5.0101 -27.83105 6.906071 
1 1 1    1    2   18 o  391.073   3.4999  1530.87   19.345  1580.03   39.770  1484.31   37.666  397.175   5.0066  384.971   4.8920 12.20462 6.999866 
1 1 1    1    2   19 o  178.656   1.9666  319.100   4.9564  326.501   10.402  312.364   9.4679  180.628   2.8793  176.683   2.6793 3.945297 3.933123 
1 1 1    1    2   20 o  196.783   2.1941  385.387   6.0597  356.404   11.102  420.216   13.342  188.696   2.9418  204.870   3.2561 -16.17490 4.388247 
1 1 1    1    2   21 o   94.937   1.2820   89.587   1.7100   81.079   3.1427   99.742   3.7509   90.026   1.7454   99.848   1.8783 -9.821747 2.564073 
1 1 1    1    2   22 o  226.563   2.2208  514.305   7.1095  501.408   14.423  526.841   14.021  223.752   3.2230  229.374   3.0563 -5.622055 4.441685 
1 1 1    1    2   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2   24 f  170.901   1.7443  292.361   4.2078  292.211   8.1224  292.522   8.7306  170.862   2.3769  170.941   2.5537 -0.7838440E-01 3.488683 
1 1 1    1    2   25 o  289.702   2.8441  842.161   11.644  856.550   22.945  827.335   23.642  292.237   3.9257  287.167   4.1164 5.069153 5.688254 
1 1 1    1    2   26 o  164.480   1.8107  270.944   4.2114  271.703   8.4941  270.198   8.3528  164.707   2.5785  164.253   2.5426 0.4533844 3.621317 
1 1 1    1    2   27 o  113.181   1.3886  128.225   2.2217  129.488   4.5343  127.012   4.3561  113.725   1.9935  112.637   1.9337 1.088608 2.777280 
1 1 1    1    2   28 o  162.059   1.9454  263.836   4.4397  270.069   8.5064  257.031   9.2866  164.094   2.5919  160.024   2.9016 4.069901 3.890709 
1 1 1    1    2   29 o  169.349   1.7364  287.581   4.1546  294.743   8.5801  280.857   8.0548  171.381   2.5032  167.318   2.4070 4.063629 3.472737 
1 1 1    1    2   30 o   61.404   1.1443   37.638   0.9902   33.500   1.8678   42.308   2.1074   57.825   1.6150   64.983   1.6215 -7.157711 2.288579 
1 1 1    1    2   31 o   37.330   1.3160   13.842   0.6827   10.260   1.2349   18.269   1.5268   31.979   1.9309   42.682   1.7886 -10.70277 2.631963 
1 1 1    1    2   32 o   28.989   1.6462   8.4335   0.6726   7.4312   1.2810   9.5416   1.4162   27.178   2.3567   30.801   2.2990 -3.622898 3.292335 
1 1 1    1    2   33 o   25.423   2.0381   6.5403   0.7157   4.6080   1.3332   8.7798   1.5452   21.339   3.1239   29.507   2.6184 -8.167953 4.076134 
1 1 1    1    2   34 o   23.840   2.0270   5.7575   0.6818   6.3160   1.3855   5.2163   1.3425   24.989   2.7722   22.691   2.9581 2.297388 4.054072 
1 1 1    1    2   35 o   38.750   1.4873   14.929   0.8046   17.928   1.8371   12.592   1.4316   42.152   2.1791   35.348   2.0249 6.804127 2.974666 
1 1 1    1    2   36 o   39.570   1.7193   15.915   0.9565   15.188   2.0029   16.580   1.8309   38.667   2.5900   40.474   2.2618 -1.807590 3.438600 
1 1 1    1    2   37 o   68.653   1.4411   47.663   1.3986   49.373   2.8631   46.031   2.7341   69.852   2.0494   67.455   2.0266 2.396973 2.882214 
1 1 1    1    2   38 f   31.691   2.1358   10.221   0.9433   11.778   2.1658   9.0194   1.6712   33.742   3.2093   29.641   2.8191 4.101738 4.271591 
1 1 1    1    2   39 o   40.102   1.8248   16.597   1.0074   15.861   2.2825   17.179   1.8033   39.156   2.9146   41.047   2.1966 -1.890869 3.649630 
1 1 1    1    2   40 o   50.205   1.5525   25.506   1.0777   28.192   2.5252   23.507   1.8801   52.368   2.4110   48.043   1.9566 4.324764 3.105069 
1 1 1    1    2   41 o   36.558   2.0144   14.198   1.0024   12.174   2.2333   15.845   1.8186   33.889   3.2951   39.228   2.3180 -5.338654 4.028772 
1 1 1    1    2   42 o   35.784   2.1112   13.495   1.0407   13.941   2.4115   13.157   1.8309   36.052   3.3445   35.516   2.5776 0.5365219 4.222480 
1 1 1    1    2   43 o   27.404   2.6332   8.4189   0.9661   10.343   1.9139   6.4573   1.9507   31.133   3.0737   23.675   4.2764 7.457956 5.266421 
1 1 1    1    2   44 o   22.854   3.9962   6.8785   1.1928   7.2376   1.7572   6.1194   3.7140   25.700   3.4187   20.008   7.2243 5.691542 7.992396 
1 1 1    1    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3    2 o  141.432   1.3491  195.972   2.6321  168.855   4.5128  233.923   6.3160  129.934   1.7366  152.929   2.0650 -22.99445 2.698138 
1 1 1    1    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3    4 o  229.274   2.0633  524.713   6.6655  550.103   14.205  502.266   12.558  234.483   3.0290  224.064   2.8024 10.41908 4.126517 
1 1 1    1    3    5 o  328.504   5.7638  1081.23   37.869  1081.23   37.869  ?   ?   328.504   5.7638  ?   ?       ?      ? 
1 1 1    1    3    6 o  193.944   1.9385  370.953   5.2300  430.755   12.119  325.552   9.2006  207.493   2.9203  180.395   2.5501 27.09789 3.877063 
1 1 1    1    3    7 o  326.762   2.8385  1065.31   13.070  997.475   24.558  1142.49   27.940  315.687   3.8895  337.837   4.1351 -22.14984 5.676934 
1 1 1    1    3    8 o   81.177   0.9901   53.449   0.9235   32.542   1.2595  110.918   3.4621   57.044   1.1040  105.310   1.6438 -48.26657 1.980111 
1 1 1    1    3    9 o  164.529   1.7257  268.097   3.9745  237.662   7.1639  306.023   8.9272  154.146   2.3237  174.911   2.5519 -20.76590 3.451393 
1 1 1    1    3   10 o  569.533   9.4636   0.0000   0.0000  ?   ?   3253.43  107.796  ?   ?   569.533   9.4636      ?      ? 
1 1 1    1    3   11 o  409.883   3.6280  1669.67   20.858  1525.44   38.041  1844.74   46.175  390.437   4.8715  429.328   5.3776 -38.89087 7.256068 
1 1 1    1    3   12 o  408.247   3.7117  1657.94   21.256  1536.01   38.861  1805.15   46.919  391.793   4.9593  424.700   5.5237 -32.90692 7.423390 
1 1 1    1    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   14 o  560.157   5.8324  3157.21   44.362  3061.28  105.032  3227.35   76.800  552.583   9.5037  567.731   6.7638 -15.14764 11.66485 
1 1 1    1    3   15 o  590.740   9.7011   0.0000   0.0000  ?   ?   3499.77  114.616  ?   ?   590.740   9.7011      ?      ? 
1 1 1    1    3   16 o  217.055   2.0152  471.159   6.1843  480.918   12.589  461.737   12.156  219.263   2.8708  214.847   2.8290 4.416183 4.030429 
1 1 1    1    3   17 o  162.798   1.6910  265.298   3.8868  271.239   7.5878  259.059   7.9688  164.670   2.3040  160.927   2.4759 3.743393 3.382052 
1 1 1    1    3   18 o  267.833   2.5267  716.939   9.5423  740.370   20.155  695.872   18.122  271.975   3.7054  263.692   3.4362 8.283142 5.053413 
1 1 1    1    3   19 o  333.914   3.1988  1114.90   15.078  1212.23   31.531  1025.71   28.895  347.852   4.5322  319.976   4.5152 27.87604 6.397530 
1 1 1    1    3   20 o  206.771   2.1708  428.117   6.3366  431.600   12.285  424.406   13.087  207.648   2.9581  205.894   3.1780 1.753586 4.341686 
1 1 1    1    3   21 o  345.737   3.2265  1197.74   15.766  1139.79   30.732  1258.79   32.373  337.157   4.5576  354.317   4.5683 -17.16000 6.452983 
1 1 1    1    3   22 o   43.186   1.2273   18.789   0.7410   20.536   1.4162   16.871   1.5544   45.309   1.5628   41.064   1.8927 4.244862 2.454525 
1 1 1    1    3   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   24 o  258.699   2.4511  668.225   8.9150  633.590   16.549  708.673   19.326  251.484   3.2902  265.915   3.6339 -14.43079 4.902106 
1 1 1    1    3   25 o  324.232   2.9975  1054.90   13.744  1072.43   27.620  1037.54   27.356  326.917   4.2244  321.547   4.2538 5.369873 5.995019 
1 1 1    1    3   26 o  155.081   1.6454  240.446   3.6033  253.670   7.5203  228.280   6.9181  159.165   2.3624  150.996   2.2908 8.169540 3.290725 
1 1 1    1    3   27 o  162.528   1.7591  264.284   4.0383  280.074   8.3988  249.661   7.7783  167.195   2.5117  157.862   2.4636 9.332794 3.518259 
1 1 1    1    3   28 o   72.432   1.2291   52.678   1.2541   57.585   2.4945   47.717   2.5221   75.838   1.6446   69.026   1.8269 6.812454 2.458120 
1 1 1    1    3   29 o   76.654   1.2718   58.947   1.3731   60.540   2.6358   57.216   2.8662   77.744   1.6952   75.564   1.8965 2.179832 2.543686 
1 1 1    1    3   30 o  107.708   1.3959  115.559   2.1075  106.374   3.8369  126.751   4.6756  103.008   1.8624  112.407   2.0798 -9.399017 2.791782 
1 1 1    1    3   31 o   46.888   1.2214   21.913   0.8025   20.410   1.4623   23.740   1.7787   45.125   1.6203   48.651   1.8280 -3.526546 2.442702 
1 1 1    1    3   32 o   35.751   1.2874   12.919   0.6443   14.862   1.2780   10.942   1.2995   38.493   1.6600   33.009   1.9683 5.484299 2.574848 
1 1 1    1    3   33 o  136.204   1.6861  186.989   3.2315  189.850   6.1440  183.816   6.8168  137.361   2.2364  135.047   2.5238 2.313950 3.372160 
1 1 1    1    3   34 o   21.581   2.3613   4.8908   0.6537   2.0367   1.1520   8.6354   1.5114   13.922   3.9526   29.239   2.5846 -15.31710 4.722598 
1 1 1    1    3   35 o   65.344   1.3758   43.193   1.2550   40.851   2.7095   45.214   2.3378   63.640   2.1288   67.047   1.7434 -3.406433 2.751554 
1 1 1    1    3   36 o   46.096   1.5682   21.963   0.9848   17.983   2.1565   25.307   1.8125   42.080   2.5624   50.112   1.8084 -8.032001 3.136334 
1 1 1    1    3   37 o   75.178   1.4255   57.383   1.5053   53.370   3.1334   61.093   2.8969   72.576   2.1587   77.780   1.8622 -5.203865 2.850979 
1 1 1    1    3   38 o   45.769   1.6625   21.442   1.0604   20.177   2.2979   22.527   1.9692   44.421   2.5864   47.118   2.0896 -2.696262 3.325078 
1 1 1    1    3   39 o   38.317   1.8509   15.192   0.9900   13.781   2.0951   16.457   1.8770   36.513   2.8690   40.120   2.3392 -3.607197 3.701741 
1 1 1    1    3   40 o   36.183   1.8344   13.497   0.9292   13.274   1.7111   13.763   2.0337   35.946   2.3801   36.420   2.7920 -0.4736977 3.668807 
1 1 1    1    3   41 o   11.305   3.3119   0.6575   0.8780   1.1489   1.6497   0.0983   1.8770   11.905   4.7008   10.704   4.6666 1.201282 6.623803 
1 1 1    1    3   42 o   72.673   1.5013   54.213   1.5375   47.763   2.9153   61.409   3.2532   68.097   2.1406   77.250   2.1057 -9.153580 3.002641 
1 1 1    1    3   43 f   14.620   3.6848   2.4556   0.9554   2.0275   1.7541   2.9676   2.0982   13.580   4.9587   15.661   5.4518 -2.080571 7.369613 
1 1 1    1    3   44 f   18.405   4.5601   4.4986   1.3267   3.6065   2.0029   6.2484   3.9291   16.816   5.3231   19.995   7.4057 -3.178566 9.120262 
1 1 1    1    4    0 o  196.070   2.5460  360.874   6.6003  515.276   18.220  273.168   10.350  226.903   4.0149  165.236   3.1317 61.66640 5.091912 
1 1 1    1    4    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4    2 o  168.847   1.5087  280.612   3.5311  246.583   6.1471  326.544   8.2975  157.014   1.9575  180.680   2.2962 -23.66644 3.017315 
1 1 1    1    4    3 o  256.704   4.6546  659.742   23.897  659.742   23.897  ?   ?   256.704   4.6546  ?   ?       ?      ? 
1 1 1    1    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4    6 o  265.517   2.4485  697.860   9.0741  791.175   20.656  624.752   16.183  281.163   3.6733  249.871   3.2383 31.29224 4.896953 
1 1 1    1    4    7 o  226.277   2.1600  510.504   6.8894  570.737   14.644  456.993   13.010  238.837   3.0657  213.717   3.0437 25.11942 4.320068 
1 1 1    1    4    8 o  366.605   3.8331  1344.34   19.191  1356.32   45.401  1335.58   33.242  367.940   6.1696  365.270   4.5503 2.669312 7.666162 
1 1 1    1    4    9 o  489.230   8.0811   0.0000   0.0000  ?   ?   2399.65   79.070  ?   ?   489.230   8.0811      ?      ? 
1 1 1    1    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4   12 o  500.734   5.9620  2510.81   42.182  2561.71   86.934  2462.84   81.942  505.642   8.5964  495.825   8.2632 9.816803 11.92392 
1 1 1    1    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4   14 o  320.323   2.8473  1024.85   12.876  976.474   24.628  1077.85   26.981  312.417   3.9416  328.228   4.1102 -15.81107 5.694667 
1 1 1    1    4   15 o  188.402   1.8862  354.483   5.0122  367.872   10.574  342.417   9.5293  191.777   2.7568  185.026   2.5751 6.751038 3.772434 
1 1 1    1    4   16 o  246.050   2.2616  605.337   7.8652  622.691   16.149  588.862   15.332  249.484   3.2366  242.615   3.1598 6.869080 4.523252 
1 1 1    1    4   17 o  200.508   2.1113  401.197   5.9636  382.390   11.210  422.575   12.743  195.504   2.8669  205.512   3.1002 -10.00821 4.222600 
1 1 1    1    4   18 o  192.463   1.8643  369.591   5.0545  390.306   10.807  351.390   9.4955  197.512   2.7359  187.414   2.5333 10.09837 3.728618 
1 1 1    1    4   19 o  155.038   1.7607  239.619   3.8415  256.217   8.2913  225.291   7.1578  160.018   2.5907  150.057   2.3850 9.960571 3.521392 
1 1 1    1    4   20 f  342.506   3.1961  1174.09   15.433  1213.70   32.643  1138.57   29.273  347.947   4.6908  337.066   4.3423 10.88098 6.392152 
1 1 1    1    4   21 o  102.870   1.2795  103.978   1.8316  129.104   4.2486   84.938   3.2195  113.598   1.8700   92.143   1.7470 21.45462 2.559076 
1 1 1    1    4   22 o   97.208   1.2184   94.503   1.6739   96.055   3.4376   93.029   3.2625   97.985   1.7541   96.431   1.6916 1.554161 2.436895 
1 1 1    1    4   23 o  181.569   1.8739  329.523   4.8053  312.244   9.2406  348.245   10.012  176.619   2.6160  186.518   2.6838 -9.899353 3.747820 
1 1 1    1    4   24 o  101.794   1.3033  103.651   1.8757  107.173   3.8154  100.245   3.6895  103.494   1.8433  100.093   1.8430 3.400658 2.606617 
1 1 1    1    4   25 o   58.304   1.3469   34.317   1.0970   39.368   2.1504   29.058   2.2395   62.726   1.7141   53.883   2.0781 8.842854 2.693838 
1 1 1    1    4   26 o  126.873   1.4125  161.122   2.5343  160.997   5.0381  161.249   5.0995  126.824   1.9862  126.922   2.0089 -0.9778595E-01 2.825047 
1 1 1    1    4   27 o  242.750   2.3946  591.785   8.1922  600.619   15.719  582.171   17.108  244.686   3.2122  240.814   3.5521 3.872147 4.789106 
1 1 1    1    4   28 o   91.228   1.3000   82.777   1.6657   97.711   3.6342   70.140   3.0751   98.772   1.8397   83.685   1.8373 15.08744 2.600014 
1 1 1    1    4   29 o  173.237   1.7935  300.416   4.3833  277.472   8.3190  325.970   9.2651  166.273   2.5016  180.201   2.5708 -13.92781 3.587043 
1 1 1    1    4   30 o   69.302   1.1909   48.071   1.1654   46.341   2.2395   49.948   2.4299   68.007   1.6465   70.597   1.7210 -2.590279 2.381777 
1 1 1    1    4   31 o   67.187   1.2705   45.577   1.1933   54.239   2.4146   37.113   2.3593   73.558   1.6413   60.817   1.9397 12.74085 2.540902 
1 1 1    1    4   32 o   71.992   1.1924   51.793   1.2064   48.986   2.2333   55.090   2.6235   69.891   1.5977   74.093   1.7704 -4.202728 2.384755 
1 1 1    1    4   33 o   16.358   2.5393   2.8151   0.5695   3.1212   1.0045   2.4146   1.3148   17.577   2.8576   15.140   4.1985 2.436632 5.078693 
1 1 1    1    4   34 o   67.290   1.4310   45.045   1.3466   39.288   2.4146   52.304   3.0443   62.503   1.9316   72.077   2.1119 -9.574421 2.861995 
1 1 1    1    4   35 o  112.761   1.5255  128.358   2.4091  127.451   5.2255  129.135   4.4698  112.310   2.3264  113.213   1.9741 -0.9031296 3.051044 
1 1 1    1    4   36 o   12.876   3.2168   1.4524   0.7640   0.5499   1.7787   2.1320   1.3394   11.543   4.7621   14.208   4.3258 -2.665657 6.433509 
1 1 1    1    4   37 f   57.991   1.3711   33.470   1.1048   39.171   2.5743   29.184   1.9354   62.207   2.0692   53.774   1.7995 8.433384 2.742215 
1 1 1    1    4   38 o   27.612   2.5415   8.0384   0.9704   8.8074   1.8033   7.1424   2.1012   29.209   3.0868   26.015   4.0385 3.193684 5.083091 
1 1 1    1    4   39 o   31.729   2.0101   10.360   0.8985   9.2590   1.6865   11.615   1.9231   29.942   2.8164   33.516   2.8689 -3.574009 4.020270 
1 1 1    1    4   40 o   17.943   3.1928   3.7076   0.8592   5.2285   1.6620   2.0797   1.7787   21.784   3.9610   14.102   5.0086 7.681435 6.385591 
1 1 1    1    4   41 o   37.689   1.9933   14.893   1.0543   17.182   2.1350   12.660   2.0828   40.668   2.6250   34.710   3.0003 5.957882 3.986536 
1 1 1    1    4   42 o   13.726   3.6134   1.6367   1.0383   3.4007   2.0613  -0.1536   2.0920   16.700   5.4117   10.752   4.7897 5.947931 7.226852 
1 1 1    1    4   43 o   16.978   3.9397   3.6254   1.0928   3.4898   2.1934   3.7601   2.1780   16.692   5.5834   17.264   5.5597 -0.5720310 7.879388 
1 1 1    1    4   44 o   19.735   4.4486   5.1814   1.7671   8.6569   3.0689   0.4639   4.1656   25.371   6.1116   14.099   6.4659 11.27287 8.897179 
1 1 1    1    5    0 o   83.390   1.2208   66.832   1.3743   86.474   3.5574   54.467   2.2395   92.982   1.9129   73.797   1.5173 19.18527 2.441638 
1 1 1    1    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5    4 o  411.361   6.6169   0.0000   0.0000  ?   ?   1696.48   54.439  ?   ?   411.361   6.6169      ?      ? 
1 1 1    1    5    5 o   68.906   0.8795   46.929   0.8481   39.598   1.5268   56.089   1.9077   62.924   1.2132   74.889   1.2737 -11.96444 1.759018 
1 1 1    1    5    6 o  224.855   2.0369  505.193   6.4663  550.784   13.425  462.824   12.475  234.630   2.8608  215.079   2.9002 19.55119 4.073731 
1 1 1    1    5    7 f  252.372   2.3111  637.229   8.2444  640.653   16.819  633.937   16.171  253.035   3.3235  251.710   3.2122 1.324646 4.622126 
1 1 1    1    5    8 o  413.502   4.3603  1695.11   24.041  1625.14   39.650  1802.89   61.068  402.905   4.9205  424.099   7.1998 -21.19327 8.720571 
1 1 1    1    5    9 o  341.412   2.9887  1165.08   14.412  1120.18   27.759  1213.55   29.973  334.584   4.1482  348.240   4.3036 -13.65662 5.977324 
1 1 1    1    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   12 o  476.453   4.1134  2271.99   27.714  2229.99   55.013  2314.62   55.849  472.016   5.8275  480.891   5.8068 -8.875549 8.226707 
1 1 1    1    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   15 o  521.996   4.4184  2728.34   32.615  2757.91   65.179  2698.72   65.283  524.831   6.2095  519.161   6.2874 5.670227 8.836777 
1 1 1    1    5   16 o  295.873   2.6671  875.489   11.152  855.656   21.691  896.473   22.951  292.429   3.7088  299.317   3.8339 -6.887543 5.334235 
1 1 1    1    5   17 o  194.356   1.9153  377.599   5.2528  370.262   10.061  385.616   10.992  192.385   2.6148  196.327   2.7993 -3.942825 3.830544 
1 1 1    1    5   18 o  174.530   1.8464  304.753   4.5573  307.132   9.1330  302.383   9.0962  175.210   2.6063  173.850   2.6161 1.360245 3.692810 
1 1 1    1    5   19 o  371.720   3.3466  1380.65   17.543  1491.78   37.248  1281.71   33.162  385.801   4.8274  357.638   4.6363 28.16333 6.693163 
1 1 1    1    5   20 o   34.586   1.2978   11.929   0.6327   12.813   1.3486   11.148   1.1919   35.788   1.8841   33.383   1.7852 2.405441 2.595593 
1 1 1    1    5   21 o  182.746   1.9201  334.565   4.9550  344.878   9.7290  323.862   10.098  185.624   2.6206  179.867   2.8070 5.756592 3.840151 
1 1 1    1    5   22 o  243.091   2.2837  591.422   7.8417  576.645   15.154  607.269   16.251  239.955   3.1577  246.227   3.3000 -6.272446 4.567383 
1 1 1    1    5   23 o  274.138   2.5879  751.395   10.012  797.309   21.071  709.825   19.077  282.090   3.7348  266.185   3.5834 15.90491 5.175855 
1 1 1    1    5   24 o  217.571   2.1034  473.311   6.4448  459.552   12.137  488.887   13.741  214.221   2.8329  220.921   3.1099 -6.699600 4.206810 
1 1 1    1    5   25 o  251.990   2.3172  635.177   8.2433  674.005   17.277  599.746   15.765  259.333   3.3310  244.647   3.2221 14.68582 4.634393 
1 1 1    1    5   26 o   52.030   1.1793   27.112   0.8662   29.239   1.7480   25.021   1.7172   54.056   1.6168   50.003   1.7171 4.052696 2.358527 
1 1 1    1    5   27 o   69.478   1.4085   48.559   1.3745   52.992   2.6788   43.887   2.8232   72.756   1.8409   66.199   2.1323 6.557289 2.817062 
1 1 1    1    5   28 o  126.393   1.3821  159.835   2.4656  154.482   4.7186  165.694   5.1640  124.185   1.8998  128.600   2.0078 -4.415184 2.764148 
1 1 1    1    5   29 o   84.353   1.3769   71.272   1.6414   73.365   3.3792   69.295   3.1918   85.554   1.9749   83.152   1.9193 2.401794 2.753867 
1 1 1    1    5   30 o   80.287   1.1927   62.534   1.3094   80.148   3.2625   50.725   2.1873   89.415   1.8243   71.159   1.5369 18.25617 2.385418 
1 1 1    1    5   31 o   92.601   1.2510   86.113   1.6351   91.926   3.2594   80.262   3.2809   95.751   1.7020   89.451   1.8339 6.299934 2.502009 
1 1 1    1    5   32 o   51.543   1.3949   25.916   0.9898   20.466   1.6804   33.727   2.4084   45.151   1.8609   57.934   2.0786 -12.78348 2.789863 
1 1 1    1    5   33 f   43.453   1.4851   18.894   0.9085   21.363   1.9569   16.755   1.6957   46.086   2.1230   40.819   2.0771 5.266968 2.970159 
1 1 1    1    5   34 f   36.734   1.5203   13.549   0.7875   12.571   1.4868   14.650   1.6742   35.334   2.1040   38.134   2.1952 -2.799637 3.040659 
1 1 1    1    5   35 o  101.715   1.4417  104.452   2.0687  108.872   4.0458   99.828   4.2332  103.957   1.9459   99.474   2.1278 4.483032 2.883420 
1 1 1    1    5   36 o   36.742   1.4586   13.628   0.7546   13.873   1.6036   13.409   1.4254   37.035   2.1650   36.448   1.9554 0.5863113 2.917288 
1 1 1    1    5   37 o   48.701   1.3455   23.941   0.9234   23.455   1.7510   24.484   1.9538   48.201   1.8164   49.202   1.9855 -1.000881 2.690991 
1 1 1    1    5   38 o   12.314   3.4063   1.1263   0.8325   1.2319   1.3763   0.9646   2.1074   11.823   4.3822   12.804   5.2162 -0.9802771 6.812635 
1 1 1    1    5   39 o   42.178   1.7131   18.213   1.0128   18.048   1.8770   18.407   2.1995   42.047   2.2320   42.310   2.5993 -0.2629623 3.426153 
1 1 1    1    5   40 o   32.900   2.2797   11.221   1.0485   9.2252   1.8831   13.729   2.3654   29.664   3.1741   36.135   3.2731 -6.470678 4.559362 
1 1 1    1    5   41 o   13.711   3.5497   1.7617   0.9491   3.0720   1.9599   0.5315   1.8401   16.199   5.2779   11.224   4.7482 4.974465 7.099450 
1 1 1    1    5   42 o   56.574   1.6087   33.112   1.2861   34.029   2.6481   32.247   2.5006   57.305   2.3105   55.844   2.2389 1.460819 3.217333 
1 1 1    1    5   43 o   11.138   3.3951  -0.0118   1.0483   1.4162   1.7787  -2.0613   2.5528   12.355   4.8803   9.9210   4.7211 2.434424 6.790174 
1 1 1    1    5   44 o   23.073   4.7577   7.4663   1.5118   6.7492   2.2211   8.9948   4.7339   23.454   4.8949   22.692   8.1598 0.7622318 9.515406 
1 1 1    1    6    0 o  188.015   1.6602  346.525   4.3152  296.472   7.4342  415.770   10.285  172.162   2.1591  203.869   2.5225 -31.70723 3.320312 
1 1 1    1    6    1 o  220.489   2.4215  487.051   7.1786  483.284   17.526  489.664   12.159  219.741   3.9878  221.238   2.7479 -1.496628 4.842923 
1 1 1    1    6    2 o  410.831   6.7619   0.0000   0.0000  ?   ?   1692.15   55.560  ?   ?   410.831   6.7619      ?      ? 
1 1 1    1    6    3 o  328.745   5.5563  1082.66   36.532  1082.66   36.532  ?   ?   328.745   5.5563  ?   ?       ?      ? 
1 1 1    1    6    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    6    5 o  244.086   2.2287  596.179   7.6892  598.318   15.117  593.965   15.649  244.534   3.0910  243.638   3.2115 0.8968048 4.457367 
1 1 1    1    6    6 o  196.619   1.9539  386.431   5.4241  396.586   11.302  377.060   10.429  199.098   2.8383  194.139   2.6861 4.958344 3.907779 
1 1 1    1    6    7 o  274.088   2.4797  751.440   9.6073  735.977   18.788  767.622   19.661  271.206   3.4639  276.970   3.5493 -5.764893 4.959388 
1 1 1    1    6    8 o  281.855   2.5624  786.808   10.103  698.932   18.162  896.980   22.770  264.307   3.4357  299.404   3.8025 -35.09741 5.124752 
1 1 1    1    6    9 o  307.921   2.7759  948.758   12.073  952.018   23.495  945.312   24.834  308.470   3.8083  307.372   4.0397 1.098114 5.551784 
1 1 1    1    6   10 o  524.078   8.7958   0.0000   0.0000  ?   ?   2752.85   92.194  ?   ?   524.078   8.7958      ?      ? 
1 1 1    1    6   11 o  496.122   4.1580  2463.44   29.167  2447.94   57.529  2479.38   59.161  494.544   5.8164  497.699   5.9434 -3.155029 8.315920 
1 1 1    1    6   12 o  363.477   3.2372  1321.67   16.638  1347.33   33.737  1296.70   32.827  366.957   4.5968  359.997   4.5594 6.959473 6.474474 
1 1 1    1    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    6   15 o  692.192   6.8448  4813.84   64.487  4760.18  152.801  4853.02  111.575  688.505   11.097  695.878   8.0168 -7.373291 13.68956 
1 1 1    1    6   16 o  250.562   2.3802  626.631   8.4093  663.057   17.845  594.167   15.904  257.428   3.4661  243.696   3.2630 13.73196 4.760356 
1 1 1    1    6   17 o  241.602   2.3037  584.156   7.8697  572.906   15.772  595.359   15.707  239.279   3.2957  243.926   3.2197 -4.647324 4.607336 
1 1 1    1    6   18 o  202.371   2.0471  409.121   5.8485  430.375   12.254  389.717   11.188  207.388   2.9544  197.354   2.8346 10.03406 4.094290 
1 1 1    1    6   19 o  443.528   3.9696  1973.05   24.894  1934.25   49.038  2013.06   50.562  439.108   5.5839  447.949   5.6437 -8.841034 7.939216 
1 1 1    1    6   20 o  291.187   2.7940  849.620   11.501  881.255   23.095  818.239   22.911  296.595   3.8934  285.779   4.0085 10.81622 5.588087 
1 1 1    1    6   21 f  177.658   1.8079  316.006   4.5396  329.410   9.1054  302.678   9.0532  181.419   2.5095  173.896   2.6030 7.522705 3.615710 
1 1 1    1    6   22 o   50.696   1.1622   25.731   0.8302   26.130   1.5913   25.295   1.7357   51.109   1.5568   50.283   1.7259 0.8259048 2.324300 
1 1 1    1    6   23 o  334.966   2.9603  1124.83   14.023  1120.23   28.146  1129.41   27.946  334.279   4.2099  335.654   4.1629 -1.375153 5.920570 
1 1 1    1    6   24 o  106.784   1.3370  112.303   1.9904  137.297   4.5742   93.051   3.5236  117.134   1.9526   96.434   1.8269 20.69968 2.673983 
1 1 1    1    6   25 o  135.473   1.5519  183.747   2.9667  182.649   6.1563  184.768   5.7262  135.077   2.2788  135.869   2.1072 -0.7917633 3.103776 
1 1 1    1    6   26 o  103.388   1.4125  104.527   2.0196   85.687   3.4744  130.680   4.8230   92.526   1.8775  114.250   2.1107 -21.72451 2.824955 
1 1 1    1    6   27 o   80.102   1.4100   64.181   1.5957   67.885   3.2993   60.712   3.0904   82.338   2.0035   77.867   1.9844 4.470558 2.819949 
1 1 1    1    6   28 o  142.752   1.6794  204.461   3.3819  207.535   6.5341  201.164   7.0103  143.882   2.2707  141.623   2.4750 2.258926 3.358798 
1 1 1    1    6   29 o   75.267   1.2318   55.979   1.2944   45.174   2.3163   69.664   2.9338   67.149   1.7247   83.384   1.7592 -16.23520 2.463619 
1 1 1    1    6   30 o   51.304   1.2627   26.220   0.8918   25.184   1.5544   27.614   2.0920   50.138   1.5501   52.470   1.9935 -2.331863 2.525313 
1 1 1    1    6   31 o   19.285   2.2962   3.9282   0.5858   6.0488   1.2534   2.0675   1.0998   24.520   2.5559   14.051   3.8155 10.46811 4.592462 
1 1 1    1    6   32 o  182.947   1.9389  337.436   5.0137  331.297   9.7935  343.876   10.273  181.265   2.7014  184.628   2.7820 -3.363373 3.877805 
1 1 1    1    6   33 o   30.153   1.9477   9.1054   0.8205   7.1363   1.4991   11.486   1.8125   26.574   2.8206   33.731   2.6867 -7.156380 3.895402 
1 1 1    1    6   34 o  118.782   1.4804  141.594   2.4720  134.710   4.5896  149.631   5.3576  115.705   1.9833  121.859   2.1983 -6.153587 2.960712 
1 1 1    1    6   35 o   20.006   2.4888   4.2267   0.6763   5.0473   1.3240   3.3700   1.3824   22.270   2.9727   17.742   3.9925 4.528492 4.977639 
1 1 1    1    6   36 o   55.221   1.3404   30.585   1.0356   28.659   1.8770   32.956   2.3101   53.327   1.7599   57.115   2.0224 -3.788280 2.680889 
1 1 1    1    6   37 o   41.443   1.4428   17.220   0.8372   19.621   1.8770   15.286   1.5114   44.003   2.1328   38.883   1.9436 5.120071 2.885518 
1 1 1    1    6   38 o   24.153   2.5678   6.1974   0.8458   5.0043   1.6497   7.4527   1.7357   21.490   3.9877   26.817   3.2362 -5.327152 5.135640 
1 1 1    1    6   39 o   12.380   3.4044   1.2114   0.8619   1.5360   1.6005   0.8325   1.8678   12.794   4.7290   11.965   4.8986 0.8290339 6.808818 
1 1 1    1    6   40 o   22.123   3.1447   5.4472   0.9914   2.3255   1.7848   9.3481   2.2303   14.657   5.0353   29.589   3.7687 -14.93284 6.289485 
1 1 1    1    6   41 f   20.106   2.9677   4.4861   0.8537   2.1289   1.5237   7.4895   1.9415   13.861   4.6536   26.350   3.6840 -12.48912 5.935341 
1 1 1    1    6   42 o   24.063   2.5182   6.2968   0.8563   6.0764   1.6620   6.5311   1.7664   23.656   3.5128   24.471   3.6092 -0.8152809 5.036432 
1 1 1    1    6   43 o   10.842   3.1820   0.7387   0.7948   0.9155   1.4008   0.5069   1.8371   10.744   4.3017   10.939   4.6899 -0.1959286 6.363985 
1 1 1    1    6   44 o   20.693   4.0810   5.8816   1.3666   7.0810   2.0398   3.4468   4.1411   24.880   4.0993   16.507   7.0578 8.373440 8.161948 
1 1 1    1    7    0 o   57.502   0.6588   30.543   0.4959   46.719   1.4100   21.768   0.7649   68.349   1.0315   46.655   0.8198 21.69370 1.317576 
1 1 1    1    7    1 o  258.694   2.2714  669.632   8.3098  665.693   16.623  673.569   16.616  257.933   3.2223  259.456   3.2022 -1.522461 4.542784 
1 1 1    1    7    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7    3 o  269.914   2.3953  718.365   9.0033  844.320   20.797  622.215   15.876  290.461   3.5801  249.367   3.1833 41.09383 4.790637 
1 1 1    1    7    4 o   99.423   1.0948   97.054   1.5134   80.133   2.6511  119.562   3.5267   89.511   1.4809  109.336   1.6128 -19.82475 2.189533 
1 1 1    1    7    5 o  236.828   2.1385  560.917   7.1591  545.461   13.987  577.124   14.666  233.489   2.9952  240.167   3.0532 -6.678680 4.277067 
1 1 1    1    7    6 o  243.157   2.1954  589.654   7.5244  635.265   16.054  549.421   14.162  251.975   3.1857  234.339   3.0217 17.63591 4.390801 
1 1 1    1    7    7 o  187.008   1.8184  342.116   4.6788  294.132   7.9688  410.358   11.333  171.481   2.3235  202.536   2.7977 -31.05470 3.636719 
1 1 1    1    7    8 o  228.956   2.1031  521.403   6.7640  570.952   14.822  479.812   12.442  238.901   3.1022  219.012   2.8404 19.88956 4.206123 
1 1 1    1    7    9 o  294.653   2.6400  864.929   10.946  805.367   20.355  934.216   23.679  283.731   3.5870  305.575   3.8745 -21.84433 5.280013 
1 1 1    1    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   11 o  611.828   7.1408  3718.33   61.025  3375.26  109.332  4151.71  138.117  580.293   9.4204  643.363   10.734 -63.07007 14.28157 
1 1 1    1    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   13 o  377.488   5.0047  1410.37   26.351  1609.67   60.227  1255.33   46.848  400.889   7.5116  354.088   6.6153 46.80045 10.00933 
1 1 1    1    7   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   15 o  461.304   5.4707  2130.32   50.473  2130.32   50.473  ?   ?   461.304   5.4707  ?   ?       ?      ? 
1 1 1    1    7   16 o  241.441   2.2995  583.178   7.8504  568.126   15.535  598.554   15.870  238.292   3.2597  244.590   3.2442 -6.298660 4.598947 
1 1 1    1    7   17 o  247.454   2.3360  612.547   8.1720  589.019   16.057  636.930   16.641  242.616   3.3092  252.291   3.2980 -9.674911 4.671989 
1 1 1    1    7   18 o  130.349   1.5607  169.979   2.8727  156.168   5.6310  184.363   5.8644  124.942   2.2534  135.756   2.1599 -10.81311 3.121413 
1 1 1    1    7   19 o   81.646   1.1976   63.901   1.3259   49.705   2.1719   86.148   3.4038   70.493   1.5405   92.799   1.8339 -22.30659 2.395102 
1 1 1    1    7   20 o  220.692   2.3018  487.745   7.1814  505.470   14.432  470.191   14.294  224.687   3.2116  216.697   3.2982 7.990051 4.603525 
1 1 1    1    7   21 o  244.529   2.2967  598.191   7.9206  584.561   15.090  613.251   16.672  241.613   3.1227  247.444   3.3688 -5.830566 4.593461 
1 1 1    1    7   22 o  192.690   1.9231  371.646   5.2397  365.860   10.328  377.604   10.635  191.169   2.7013  194.211   2.7381 -3.041138 3.846294 
1 1 1    1    7   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   24 o  149.932   1.6157  222.157   3.3785  195.229   5.9965  256.908   7.7384  139.665   2.1468  160.198   2.4153 -20.53270 3.231406 
1 1 1    1    7   25 o   50.359   1.2330   25.374   0.8776   24.078   1.7295   26.708   1.7818   49.054   1.7629   51.664   1.7244 -2.609947 2.466017 
1 1 1    1    7   26 o  112.507   1.5731  126.738   2.5027  127.602   5.0504  125.891   4.9613  112.886   2.2369  112.128   2.2123 0.7578201 3.146140 
1 1 1    1    7   27 f   70.468   1.5589   46.084   1.4202   35.230   2.1658   66.761   4.1257   59.320   1.8255   81.616   2.5275 -22.29583 3.117808 
1 1 1    1    7   28 o  181.032   1.8586  328.719   4.7566  339.993   9.7106  317.893   9.3235  184.071   2.6377  177.993   2.6191 6.078629 3.717137 
1 1 1    1    7   29 o   66.935   1.3165   44.797   1.2427   50.098   2.6143   39.994   2.3685   70.701   1.8488   63.169   1.8748 7.532547 2.633027 
1 1 1    1    7   30 o   60.239   1.1719   36.555   0.9890   43.026   2.0060   30.262   1.9507   65.534   1.5305   54.943   1.7752 10.59106 2.343890 
1 1 1    1    7   31 o   76.210   1.2807   58.375   1.3716   60.147   2.6051   56.405   2.8969   77.450   1.6818   74.970   1.9320 2.480049 2.561477 
1 1 1    1    7   32 o  126.208   1.5991  159.888   2.8488  147.539   5.4497  173.414   5.9689  121.116   2.2498  131.300   2.2730 -10.18407 3.198135 
1 1 1    1    7   33 f   22.826   2.4079   5.2657   0.7730   4.8445   1.4316   5.7600   1.6804   21.852   3.2755   23.800   3.5302 -1.947863 4.815761 
1 1 1    1    7   34 f   55.083   1.5277   30.606   1.1830   35.611   2.4453   25.915   2.2917   59.470   2.0559   50.697   2.2602 8.773598 3.055385 
1 1 1    1    7   35 o   94.096   1.3856   88.778   1.8350   99.053   3.9690   79.943   3.4130   99.117   2.0022   89.074   1.9158 10.04264 2.771119 
1 1 1    1    7   36 o   30.951   1.8247   9.8402   0.7839   12.248   1.5974   7.5203   1.5391   34.760   2.2978   27.141   2.8353 7.618464 3.649492 
1 1 1    1    7   37 o   58.071   1.4310   33.945   1.1606   36.234   2.6020   32.102   2.0951   59.773   2.1765   56.369   1.8584 3.404385 2.861989 
1 1 1    1    7   38 o   12.902   3.3862   1.4501   0.8398   2.0029   1.6435   0.8724   1.7172   14.002   4.8298   11.802   4.7474 2.199535 6.772328 
1 1 1    1    7   39 o   48.001   1.6993   23.741   1.1368   25.138   2.1197   22.125   2.4515   49.655   2.1344   46.347   2.6447 3.308540 3.398540 
1 1 1    1    7   40 o   23.583   3.1576   6.2871   0.9909   6.9827   1.7603   5.3914   2.2671   25.721   3.4218   21.444   5.3078 4.277102 6.315148 
1 1 1    1    7   41 o   24.086   2.4888   6.1085   0.8335   7.7107   1.9384   4.8998   1.4623   26.757   3.6223   21.415   3.4141 5.341827 4.977663 
1 1 1    1    7   42 f   23.374   3.1715   6.3709   1.0158   5.6033   2.1381   7.0656   1.9354   21.453   5.0594   25.295   3.8256 -3.842077 6.342953 
1 1 1    1    7   43 o   21.518   3.5181   5.6593   1.0292   5.7385   2.4084   5.6003   1.7971   21.106   5.6085   21.930   4.2489 -0.8240757 7.036248 
1 1 1    1    7   44 o   21.684   4.7365   7.0259   1.6599   7.8643   2.8907   5.8952   3.8984   24.095   6.0117   19.273   7.3210 4.821968 9.472985 
1 1 1    1    8    0 o  298.603   3.2536  862.609   12.339  783.857   18.985  1008.81   35.245  279.879   3.3916  317.327   5.5534 -37.44797 6.507211 
1 1 1    1    8    1 o  375.535   3.8668  1399.10   19.223  1348.61   31.445  1478.50   49.456  367.033   4.2837  384.038   6.4390 -17.00449 7.733699 
1 1 1    1    8    2 o  187.955   1.6583  350.303   4.3679  396.288   9.7444  312.944   7.9165  199.034   2.4479  176.876   2.2379 22.15816 3.316690 
1 1 1    1    8    3 o  254.518   2.1967  648.149   7.9062  658.842   15.913  637.590   15.713  256.604   3.1007  252.431   3.1124 4.173035 4.393307 
1 1 1    1    8    4 o  290.394   2.6002  841.793   10.653  784.272   20.217  905.862   22.518  279.940   3.6109  300.849   3.7424 -20.90994 5.200390 
1 1 1    1    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8    6 o  249.450   2.2138  622.369   7.8074  645.414   15.891  600.112   15.348  253.988   3.1284  244.912   3.1333 9.076279 4.427685 
1 1 1    1    8    7 o  336.646   2.9814  1128.41   14.129  1007.58   26.339  1268.22   30.480  317.309   4.1504  355.984   4.2811 -38.67490 5.962734 
1 1 1    1    8    8 o  385.459   3.3794  1479.59   18.326  1358.17   33.989  1621.64   39.767  368.395   4.6131  402.522   4.9397 -34.12762 6.758791 
1 1 1    1    8    9 o  370.763   3.2765  1373.69   17.159  1451.46   35.687  1301.67   33.049  380.854   4.6852  360.673   4.5815 20.18097 6.552958 
1 1 1    1    8   10 o  414.657   4.3481  1734.20   25.136  1879.53   47.349  1569.75   53.582  433.360   5.4630  395.955   6.7661 37.40479 8.696257 
1 1 1    1    8   11 f  117.381   1.3448  136.681   2.2032  149.806   4.9859  126.290   3.9475  122.388   2.0369  112.374   1.7564 10.01437 2.689599 
1 1 1    1    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8   13 o  512.464   5.4893  2591.68   36.511  2470.68   58.153  2795.82   98.107  496.818   5.8525  528.109   9.2885 -31.29123 10.97858 
1 1 1    1    8   14 o  240.035   2.8348  581.213   9.2658  607.964   16.260  545.774   21.541  246.528   3.2978  233.542   4.6118 12.98637 5.669581 
1 1 1    1    8   15 o  596.199   4.9066  3555.47   41.285  3720.47   86.723  3405.55   78.797  609.350   7.1160  583.048   6.7573 26.30176 9.813175 
1 1 1    1    8   16 f  141.168   1.5227  199.803   3.0297  185.782   6.1624  213.363   5.9597  136.284   2.2609  146.053   2.0402 -9.769760 3.045353 
1 1 1    1    8   17 o  146.032   1.5378  212.895   3.1668  203.775   6.0027  223.079   6.7031  142.730   2.1028  149.334   2.2443 -6.604782 3.075523 
1 1 1    1    8   18 o  397.027   3.4776  1579.45   19.520  1584.26   39.650  1574.79   38.449  397.611   4.9861  396.443   4.8493 1.168213 6.955300 
1 1 1    1    8   19 o  406.974   3.5620  1656.32   20.446  1779.69   43.352  1546.21   38.695  421.252   5.1456  392.696   4.9268 28.55591 7.123967 
1 1 1    1    8   20 o  444.671   3.9848  1985.09   25.057  2022.56   50.393  1948.04   49.837  448.851   5.6136  440.491   5.6570 8.360168 7.969546 
1 1 1    1    8   21 o  252.734   2.3615  638.556   8.4262  682.156   17.649  598.720   16.125  260.969   3.3814  244.498   3.2976 16.47035 4.723080 
1 1 1    1    8   22 o  122.988   2.1566  150.962   3.7367  132.606   7.0625  171.586   7.9350  115.074   3.0687  130.902   3.0309 -15.82761 4.313121 
1 1 1    1    8   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8   24 o  235.977   2.2648  558.170   7.5515  527.453   15.019  589.234   15.188  229.434   3.2731  242.520   3.1313 -13.08543 4.529661 
1 1 1    1    8   25 o  211.580   2.0829  448.944   6.2188  462.074   12.119  435.105   12.773  214.777   2.8213  208.383   3.0649 6.393784 4.165722 
1 1 1    1    8   26 f   37.050   1.5908   13.885   0.7836   21.593   1.7541   7.6616   1.4162   46.446   1.8883   27.655   2.5605 18.79097 3.181509 
1 1 1    1    8   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8   28 o  156.509   1.7829  244.572   3.8780  235.137   6.9212  256.595   8.8197  153.142   2.2597  159.876   2.7583 -6.733337 3.565757 
1 1 1    1    8   29 o   29.689   1.8800   9.1949   0.7463   5.9197   1.5145   12.377   1.4715   24.250   3.1227   35.129   2.0944 -10.87858 3.760024 
1 1 1    1    8   30 o   28.325   1.7038   7.9183   0.6471   7.3267   1.0660   8.8320   1.6466   27.025   1.9722   29.626   2.7790 -2.600567 3.407691 
1 1 1    1    8   31 o   32.937   1.5635   10.676   0.7069   7.2530   1.2319   15.286   1.6589   26.862   2.2930   39.011   2.1262 -12.14902 3.127020 
1 1 1    1    8   32 o  125.954   1.6837  159.672   2.9990  160.211   6.0088  159.136   5.9873  126.166   2.3813  125.742   2.3808 0.4238892 3.367318 
1 1 1    1    8   33 o   33.231   1.4638   11.171   0.6802   9.0255   1.3332   13.406   1.3885   29.940   2.2265   36.523   1.9009 -6.583302 2.927622 
1 1 1    1    8   34 o   55.213   1.2925   30.576   0.9903   29.943   1.7695   31.380   2.2487   54.599   1.6204   55.827   2.0140 -1.228233 2.584942 
1 1 1    1    8   35 o   50.628   1.5692   25.894   1.1119   25.811   2.0521   25.992   2.4269   50.583   2.0285   50.673   2.3946 -0.9045792E-01 3.138304 
1 1 1    1    8   36 o   72.866   1.4338   53.747   1.4660   52.728   3.1365   54.642   2.7525   72.157   2.1734   73.575   1.8706 -1.417595 2.867509 
1 1 1    1    8   37 o   25.228   2.2517   6.5434   0.8010   5.8644   1.5206   7.2991   1.6927   23.849   3.1881   26.608   3.1807 -2.759476 4.503454 
1 1 1    1    8   38 o   19.649   3.1374   4.2773   0.8462   4.3254   1.5667   4.2209   1.8401   19.895   4.0779   19.404   4.7691 0.4906654 6.274835 
1 1 1    1    8   39 o   53.249   1.5900   28.949   1.1961   30.904   2.4699   27.113   2.3194   54.992   2.2457   51.506   2.2515 3.485996 3.179988 
1 1 1    1    8   40 o   46.336   1.8545   21.964   1.1994   17.080   2.1842   27.912   2.6604   40.639   2.6873   52.033   2.5564 -11.39366 3.709016 
1 1 1    1    8   41 o   35.513   2.0348   12.957   1.0012   16.051   2.3716   10.697   1.7326   39.008   3.0399   32.017   2.7057 6.990757 4.069613 
1 1 1    1    8   42 o   29.025   2.9649   10.456   1.0183   4.8968   2.1842   15.311   1.9077   19.770   5.3810   38.280   2.4918 -18.51019 5.929890 
1 1 1    1    8   43 o   22.912   2.9941   6.1089   0.9351   4.1902   1.7910   8.2053   1.9569   18.522   4.7974   27.301   3.5838 -8.778845 5.988261 
1 1 1    1    8   44 o   21.458   3.9599   6.4332   1.4088   8.5064   2.2825   3.0904   3.6803   27.088   4.2130   15.827   6.7062 11.26169 7.919752 
1 1 1    1    9    0 o  474.127   7.7725  2256.21   73.703  2256.21   73.703  ?   ?   474.127   7.7725  ?   ?       ?      ? 
1 1 1    1    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9    2 o  281.581   2.4048  793.411   9.5757  789.602   19.022  797.273   19.283  280.901   3.3859  282.261   3.4158 -1.359406 4.809541 
1 1 1    1    9    3 o  231.779   2.0819  531.887   6.7371  600.742   15.308  477.763   12.033  245.030   3.1237  218.529   2.7532 26.50063 4.163802 
1 1 1    1    9    4 o  348.043   3.0190  1212.54   14.860  1202.64   29.559  1222.55   29.881  346.615   4.2639  349.471   4.2752 -2.856384 6.038094 
1 1 1    1    9    5 o  343.789   3.6236  1182.97   16.965  1186.72   40.345  1180.25   29.276  344.188   5.8608  343.390   4.2628 0.7980957 7.247130 
1 1 1    1    9    6 o  239.038   2.2225  571.731   7.5089  576.433   14.770  566.870   15.274  240.040   3.0766  238.036   3.2083 2.003815 4.445096 
1 1 1    1    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9    8 o  242.534   2.2733  584.599   7.7152  634.281   17.225  544.290   13.975  251.802   3.4203  233.267   2.9954 18.53537 4.546509 
1 1 1    1    9    9 o  270.265   3.5459  731.031   13.551  748.870   27.147  713.253   27.055  273.559   4.9619  266.971   5.0670 6.588593 7.091895 
1 1 1    1    9   10 o  516.358   6.1316  2671.04   44.766  2627.33   88.151  2716.15   90.956  512.074   8.6072  520.642   8.7350 -8.567993 12.26312 
1 1 1    1    9   11 o  597.619   9.8644   0.0000   0.0000  ?   ?   3580.81  117.903  ?   ?   597.619   9.8644      ?      ? 
1 1 1    1    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9   14 o  297.011   2.7140  876.209   11.302  970.284   25.080  799.039   20.573  311.411   4.0268  282.611   3.6398 28.79962 5.428033 
1 1 1    1    9   15 f  272.789   2.5793  744.094   9.9412  725.763   19.280  763.609   20.524  269.325   3.5793  276.252   3.7147 -6.927246 5.158540 
1 1 1    1    9   16 o  322.155   2.8561  1037.26   12.958  1010.76   24.429  1067.20   27.596  317.792   3.8435  326.517   4.2258 -8.725159 5.712218 
1 1 1    1    9   17 o  313.181   2.7833  980.141   12.302  1029.95   25.854  934.919   23.470  320.751   4.0302  305.611   3.8399 15.14056 5.566609 
1 1 1    1    9   18 o   98.491   1.3535   96.469   1.8720  105.658   4.1103   88.784   3.4376  102.771   1.9997   94.211   1.8244 8.560562 2.706924 
1 1 1    1    9   19 o  117.886   1.9375  139.029   4.5681  139.029   4.5681  ?   ?   117.886   1.9375  ?   ?       ?      ? 
1 1 1    1    9   20 o   52.008   1.0580   26.569   0.7632   35.328   1.7633   19.885   1.3455   59.429   1.4836   44.586   1.5089 14.84281 2.116077 
1 1 1    1    9   21 o   80.597   1.1502   63.619   1.2837   53.136   2.2180   78.023   3.0474   72.882   1.5216   88.311   1.7254 -15.42883 2.300498 
1 1 1    1    9   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9   23 o  136.619   1.4502  186.655   2.7956  189.843   5.8460  183.733   5.3576  137.734   2.1222  135.505   1.9769 2.228134 2.900323 
1 1 1    1    9   24 o  118.989   1.3953  140.711   2.3302  127.804   4.2609  156.288   5.1425  113.012   1.8851  124.965   2.0576 -11.95248 2.790588 
1 1 1    1    9   25 o  159.099   1.6691  253.378   3.7539  249.775   7.3544  257.135   7.6677  157.947   2.3281  160.252   2.3924 -2.304901 3.338209 
1 1 1    1    9   26 o  259.931   2.7065  678.447   9.9449  708.778   20.131  648.834   19.655  265.684   3.7885  254.179   3.8663 11.50464 5.413031 
1 1 1    1    9   27 o  209.279   2.1571  437.411   6.3401  473.091   13.885  407.430   11.667  217.053   3.1986  201.504   2.8951 15.54916 4.314242 
1 1 1    1    9   28 o  213.643   2.1164  458.581   6.3915  458.118   12.558  459.061   13.016  213.551   2.9404  213.736   3.0449 -0.1846008 4.232861 
1 1 1    1    9   29 o  104.637   1.4567  109.699   2.1520  106.365   4.1318  113.323   4.4913  102.988   2.0060  106.286   2.1128 -3.298820 2.913408 
1 1 1    1    9   30 o   26.598   1.7929   7.1630   0.6297   3.8062   1.1244   11.437   1.4316   19.441   2.8917   33.755   2.1205 -14.31370 3.585891 
1 1 1    1    9   31 o   80.837   1.3195   65.448   1.5027   63.068   2.8324   68.137   3.2010   79.287   1.7862   82.387   1.9427 -3.100197 2.639007 
1 1 1    1    9   32 o   90.894   1.3522   82.637   1.7202   79.141   3.1365   86.882   3.8093   88.802   1.7660   92.987   2.0483 -4.184616 2.704495 
1 1 1    1    9   33 o   95.371   1.3377   91.390   1.8024   97.739   3.6833   85.306   3.5297   98.619   1.8674   92.122   1.9158 6.497337 2.675369 
1 1 1    1    9   34 f   94.133   1.4771   89.082   1.9615   98.654   4.1226   80.394   3.7417   98.947   2.0832   89.318   2.0946 9.628967 2.954176 
1 1 1    1    9   35 o   34.981   2.1648   12.614   1.0434   16.589   2.1780   8.9579   2.0029   40.405   2.6952   29.556   3.3884 10.84921 4.329586 
1 1 1    1    9   36 o   59.497   1.3901   35.775   1.1695   36.108   2.3624   35.448   2.3163   59.768   1.9763   59.226   1.9555 0.5425224 2.780210 
1 1 1    1    9   37 o   56.575   1.4501   32.396   1.1591   30.855   2.2426   34.044   2.3992   55.192   2.0316   57.959   2.0698 -2.767757 2.900230 
1 1 1    1    9   38 o   40.113   1.9749   16.554   1.1169   16.607   2.1412   16.497   2.3347   40.231   2.6611   39.994   2.9188 0.2371521 3.949802 
1 1 1    1    9   39 o   48.634   1.6153   24.212   1.1097   25.728   2.2333   22.714   2.2057   50.177   2.2255   47.092   2.3419 3.084305 3.230667 
1 1 1    1    9   40 o   61.428   1.5157   38.552   1.3123   38.191   2.5006   38.950   2.7617   61.186   2.0434   61.669   2.2392 -0.4828186 3.031413 
1 1 1    1    9   41 o   45.200   1.6948   21.094   1.0718   20.644   1.9661   21.633   2.3562   44.792   2.1947   45.607   2.5832 -0.8142471 3.389605 
1 1 1    1    9   42 o   24.409   2.3804   6.5488   0.7838   8.1838   1.6005   4.9797   1.5360   27.796   2.8790   21.023   3.7917 6.773087 4.760898 
1 1 1    1    9   43 o   25.173   2.6197   7.0290   0.9263   6.9089   1.9630   7.1363   1.7541   24.795   3.9584   25.551   3.4325 -0.7560616 5.239409 
1 1 1    1   10    0 o  201.234   1.8889  405.138   5.3750  402.585   10.816  407.660   10.684  200.602   2.6960  201.865   2.6464 -1.261993 3.777834 
1 1 1    1   10    1 o  404.044   4.8496  1636.78   27.707  1599.26   54.798  1675.15   56.046  399.361   6.8608  408.728   6.8561 -9.366852 9.699281 
1 1 1    1   10    2 o  253.139   2.2221  640.555   7.9475  666.676   16.447  616.132   15.378  258.126   3.1859  248.152   3.0986 9.973831 4.444254 
1 1 1    1   10    3 o  410.246   4.8470  1684.83   28.061  1752.39   58.930  1623.42   53.569  418.055   7.0481  402.436   6.6557 15.61890 9.694009 
1 1 1    1   10    4 o  210.598   1.9252  441.448   5.6992  408.772   10.528  480.015   12.426  202.147   2.6040  219.049   2.8364 -16.90154 3.850445 
1 1 1    1   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    6 o   84.089   1.6202   70.717   2.7249   70.717   2.7249  ?   ?    84.089   1.6202  ?   ?       ?      ? 
1 1 1    1   10    7 f  224.677   2.0847  504.631   6.6194  519.791   13.627  490.312   12.872  227.955   2.9890  221.398   2.9069 6.556549 4.169471 
1 1 1    1   10    8 o  472.509   7.9058   0.0000   0.0000  ?   ?   2236.77   74.711  ?   ?   472.509   7.9058      ?      ? 
1 1 1    1   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10   10 o   48.416   1.0554   22.934   0.6951   34.471   1.6497   14.534   1.2012   58.710   1.4049   38.122   1.5754 20.58865 2.110858 
1 1 1    1   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10   12 o  363.921   3.1424  1324.15   16.156  1362.85   33.414  1287.93   31.282  369.061   4.5269  358.780   4.3595 10.28009 6.284768 
1 1 1    1   10   13 o  287.487   3.9224  823.727   15.876  896.443   34.231  760.833   29.608  299.261   5.7193  275.714   5.3693 23.54721 7.844752 
1 1 1    1   10   14 o  281.264   2.5276  789.419   10.031  854.728   21.172  730.619   19.062  292.288   3.6218  270.239   3.5268 22.04910 5.055293 
1 1 1    1   10   15 o  368.711   3.1694  1358.37   16.485  1302.51   31.341  1420.36   34.778  360.739   4.3439  376.683   4.6164 -15.94382 6.338818 
1 1 1    1   10   16 o   57.620   1.0103   33.175   0.8226   35.174   1.6957   31.291   1.5974   59.304   1.4297   55.935   1.4279 3.369091 2.020649 
1 1 1    1   10   17 o  175.717   1.7293  306.169   4.2609  270.274   7.7414  350.112   9.4771  164.367   2.3549  187.069   2.5331 -22.70204 3.458625 
1 1 1    1   10   18 o  144.098   1.5681  207.592   3.1933  219.218   6.5649  196.580   6.2177  148.023   2.2175  140.172   2.2179 7.851059 3.136296 
1 1 1    1   10   19 f  281.741   2.5908  791.393   10.217  838.539   22.656  752.667   18.610  289.317   3.9154  274.164   3.3940 15.15320 5.181665 
1 1 1    1   10   20 o  392.516   3.5019  1539.59   19.336  1651.25   41.862  1443.74   35.933  405.635   5.1601  379.397   4.7356 26.23749 7.003702 
1 1 1    1   10   21 o   27.367   1.4943   7.9666   0.5141   12.764   1.0813   3.6188   0.9800   35.721   1.5136   19.014   2.5770 16.70710 2.988634 
1 1 1    1   10   22 o  220.928   2.1204  488.495   6.6222  474.522   12.955  503.107   13.548  217.700   2.9753  224.156   3.0219 -6.456772 4.240808 
1 1 1    1   10   23 o  278.990   2.5920  779.280   10.216  816.439   21.188  744.680   19.728  285.397   3.7119  272.582   3.6188 12.81461 5.184034 
1 1 1    1   10   24 o  150.951   1.6419  228.232   3.4841  230.215   6.5741  225.995   7.4127  151.660   2.1674  150.242   2.4669 1.416962 3.283784 
1 1 1    1   10   25 f  238.354   2.3178  569.043   7.8061  593.949   16.137  545.707   15.120  243.395   3.3150  233.314   3.2403 10.08052 4.635650 
1 1 1    1   10   26 o  158.314   1.7396  249.325   3.8618  275.460   8.5617  227.850   7.0349  165.804   2.5819  150.824   2.3321 14.98009 3.479211 
1 1 1    1   10   27 o   97.995   1.4745   96.273   2.0330   97.259   3.8554   95.174   4.3008   98.537   1.9563   97.452   2.2066 1.084694 2.948937 
1 1 1    1   10   28 o  161.408   1.7367  258.701   3.9232  297.090   8.8258  227.982   7.0625  172.052   2.5649  150.763   2.3423 21.28841 3.473439 
1 1 1    1   10   29 o  123.238   1.4474  151.194   2.5019  136.778   4.5588  168.730   5.5450  116.793   1.9517  129.684   2.1379 -12.89098 2.894754 
1 1 1    1   10   30 o   80.782   1.3660   66.011   1.5420   76.745   3.0566   55.084   3.1119   87.487   1.7469   74.076   2.1005 13.41151 2.731991 
1 1 1    1   10   31 o   55.011   1.2299   30.344   0.9472   30.185   1.7480   30.533   2.0675   54.868   1.5929   55.154   1.8743 -0.2861710 2.459712 
1 1 1    1   10   32 o   35.930   1.6865   12.864   0.8393   11.910   1.4715   14.131   1.9538   34.419   2.1376   37.442   2.6091 -3.023216 3.372951 
1 1 1    1   10   33 o   9.8368   2.9670   0.0716   0.6975   0.0369   1.7265   0.0952   1.1704   10.692   4.5640   8.9813   3.7925 1.710884 5.934093 
1 1 1    1   10   34 o   26.946   2.4443   7.8384   0.8451   5.1548   1.7756   10.276   1.6128   22.021   4.1828   31.870   2.5303 -9.848736 4.888529 
1 1 1    1   10   35 o   38.364   1.6436   14.982   0.8831   17.529   1.7818   12.478   1.7510   41.651   2.1389   35.076   2.4960 6.574173 3.287126 
1 1 1    1   10   36 f   72.407   1.4660   53.039   1.4740   52.875   2.6542   53.244   3.3147   72.375   1.8336   72.439   2.2879 -0.6375885E-01 2.932038 
1 1 1    1   10   37 o   13.278   3.1512   1.7947   0.7005   1.9784   1.3056   1.5821   1.5114   13.658   4.2939   12.898   4.6134 0.7606354 6.302433 
1 1 1    1   10   38 o   29.907   1.9582   9.2594   0.8194   10.829   1.6466   7.7046   1.6312   32.515   2.5321   27.299   2.9877 5.215265 3.916331 
1 1 1    1   10   39 o   21.037   3.0699   5.0082   0.8314   5.4620   1.3578   4.2916   2.1443   22.919   2.9623   19.155   5.3780 3.763697 6.139826 
1 1 1    1   10   40 o   28.346   2.1009   8.3274   0.8355   6.9274   1.5391   9.9901   1.8278   25.751   2.9883   30.940   2.9539 -5.188280 4.201829 
1 1 1    1   10   41 o   40.326   2.0596   17.143   1.1636   16.472   2.4822   17.735   2.1903   39.414   3.1488   41.237   2.6558 -1.822639 4.119247 
1 1 1    1   10   42 o   18.946   3.6421   4.3913   0.9943   4.5312   2.2026   4.2762   1.8125   19.009   5.4878   18.883   4.7899 0.1253300 7.284171 
1 1 1    1   10   43 o   31.298   2.3625   10.567   1.0308   9.6461   1.8401   11.741   2.3439   29.958   3.0712   32.638   3.5908 -2.679571 4.725044 
1 1 1    1   11    0 o  215.819   1.8994  464.449   5.7781  432.368   10.878  500.797   12.325  207.897   2.6162  223.740   2.7543 -15.84305 3.798745 
1 1 1    1   11    1 o  121.006   1.5368  147.435   2.5859  156.617   4.7862  136.645   5.6248  125.135   1.9124  116.878   2.4063 8.256767 3.073680 
1 1 1    1   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   11    3 o  111.376   1.1327  121.952   1.7377  108.724   2.9829  140.412   4.1626  104.266   1.4304  118.487   1.7565 -14.22104 2.265304 
1 1 1    1   11    4 o  122.714   1.3072  150.304   2.2640  141.791   4.3162  159.695   4.7616  119.068   1.8125  126.361   1.8841 -7.293076 2.614388 
1 1 1    1   11    5 o  238.929   2.1728  569.988   7.3280  620.651   15.326  523.570   14.042  249.083   3.0765  228.775   3.0690 20.30830 4.345524 
1 1 1    1   11    6 o  267.459   2.4065  714.447   9.0890  669.081   17.455  763.732   18.963  258.616   3.3747  276.302   3.4317 -17.68582 4.812997 
1 1 1    1   11    7 o  208.118   1.9590  427.321   5.6445  385.336   9.8304  483.935   13.256  196.281   2.5042  219.955   3.0133 -23.67381 3.917986 
1 1 1    1   11    8 o  319.471   3.9773  1018.99   17.853  984.458   33.174  1059.24   38.658  313.640   5.2886  325.301   5.9419 -11.66147 7.954590 
1 1 1    1   11    9 o  553.661   9.2244   0.0000   0.0000  ?   ?   3072.27  102.144  ?   ?   553.661   9.2244      ?      ? 
1 1 1    1   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   11   13 o  500.441   5.1887  2511.01   34.912  2521.33   59.111  2496.12   85.279  501.851   5.8893  499.031   8.5444 2.819702 10.37744 
1 1 1    1   11   14 o  195.725   1.8737  380.698   5.1492  421.343   11.333  346.850   9.4372  205.235   2.7609  186.215   2.5339 19.01981 3.747452 
1 1 1    1   11   15 o  245.775   3.2829  604.400   16.137  604.400   16.137  ?   ?   245.775   3.2829  ?   ?       ?      ? 
1 1 1    1   11   16 o  221.148   2.0773  488.014   6.4118  475.564   11.634  503.301   14.285  218.025   2.6680  224.271   3.1847 -6.246445 4.154567 
1 1 1    1   11   17 o   66.513   1.1320   43.118   1.0356   35.930   1.7572   53.434   2.5221   59.936   1.4659   73.090   1.7253 -13.15344 2.263981 
1 1 1    1   11   18 o  103.056   1.2673  104.428   1.8186   85.933   3.2041  128.704   4.2056   92.685   1.7285  113.427   1.8539 -20.74185 2.534653 
1 1 1    1   11   19 o   69.412   1.0873   48.192   1.0654   43.911   2.0828   52.676   2.1811   66.256   1.5718   72.568   1.5028 -6.312439 2.174628 
1 1 1    1   11   20 o  108.546   1.3921  117.887   2.1358  117.922   4.1902  117.851   4.3561  108.564   1.9298  108.529   2.0069 0.3480530E-01 2.784213 
1 1 1    1   11   21 o  186.990   1.8212  350.052   4.8145  361.543   9.6676  338.651   9.5908  190.050   2.5434  183.930   2.6072 6.119812 3.642308 
1 1 1    1   11   22 o   85.579   1.6800   73.267   2.8754   73.267   2.8754  ?   ?    85.579   1.6800  ?   ?       ?      ? 
1 1 1    1   11   23 o  242.488   2.3419  584.638   7.9656  655.202   17.658  526.645   14.512  255.695   3.4529  229.281   3.1647 26.41409 4.683790 
1 1 1    1   11   24 o   79.603   1.0782   63.074   1.2077   57.502   2.2426   69.578   2.6173   75.813   1.4790   83.393   1.5693 -7.579437 2.156410 
1 1 1    1   11   25 o  186.547   1.8617  348.382   4.9027  342.383   9.4280  354.880   10.214  184.885   2.5497  188.209   2.7136 -3.323517 3.723493 
1 1 1    1   11   26 o  102.754   1.6345  105.682   2.3587  104.580   4.4022  106.955   5.0811  102.188   2.1539  103.319   2.4589 -1.130424 3.268921 
1 1 1    1   11   27 o  261.797   2.4734  687.069   9.1295  746.609   19.433  634.315   17.219  272.429   3.5667  251.165   3.4277 21.26480 4.946790 
1 1 1    1   11   28 o   55.395   1.2447   30.772   0.9709   31.325   1.8555   30.164   2.0367   55.924   1.6589   54.866   1.8561 1.057487 2.489415 
1 1 1    1   11   29 o   53.000   1.2236   28.172   0.9089   28.425   1.6927   27.878   1.9630   53.266   1.5889   52.733   1.8613 0.5329590 2.447218 
1 1 1    1   11   30 o   38.009   1.4070   14.482   0.7555   13.796   1.4592   15.219   1.5667   37.079   1.9677   38.940   2.0117 -1.861382 2.814035 
1 1 1    1   11   31 o   80.187   1.3505   64.450   1.5266   62.303   2.8907   66.853   3.2348   78.786   1.8346   81.587   1.9824 -2.800659 2.701042 
1 1 1    1   11   32 o   95.471   1.4216   91.447   1.9165   86.037   3.6772   97.336   4.0028   92.532   1.9870   98.409   2.0338 -5.877174 2.843279 
1 1 1    1   11   33 o  126.434   1.7433  159.998   3.0756  175.387   6.9642  147.828   5.5081  131.749   2.6430  121.119   2.2738 10.63090 3.486502 
1 1 1    1   11   34 o   65.976   1.2850   43.789   1.1986   45.324   2.4330   42.298   2.3624   67.116   1.8125   64.835   1.8218 2.281136 2.569902 
1 1 1    1   11   35 o   56.461   1.3675   32.203   1.0889   35.279   2.1965   29.178   2.1596   59.158   1.8564   53.764   2.0084 5.394524 2.734987 
1 1 1    1   11   36 o   75.181   1.5039   57.222   1.5981   56.224   3.1212   58.270   3.2747   74.524   2.0941   75.838   2.1590 -1.314674 3.007751 
1 1 1    1   11   37 o   35.153   1.7158   12.499   0.8326   11.833   1.4561   13.388   1.9446   34.145   2.1323   36.162   2.6887 -2.016560 3.431582 
1 1 1    1   11   38 o   60.776   1.4897   37.601   1.2786   34.904   2.5313   40.354   2.5835   58.545   2.1619   63.007   2.0502 -4.461884 2.979437 
1 1 1    1   11   39 o   60.035   1.6583   36.688   1.3934   33.525   2.5190   40.603   3.1181   57.253   2.1999   62.817   2.4819 -5.564144 3.316543 
1 1 1    1   11   40 o   32.687   2.4881   11.643   1.1032   8.7951   2.3224   14.220   2.1012   28.440   4.0831   36.934   2.8446 -8.494816 4.976261 
1 1 1    1   11   41 o   56.894   1.5840   33.361   1.2724   32.883   2.4545   33.875   2.6419   56.523   2.1713   57.265   2.3068 -0.7418442 3.167899 
1 1 1    1   11   42 f   48.192   1.7012   24.125   1.1581   25.958   2.3808   22.389   2.2548   49.993   2.3811   46.392   2.4302 3.600338 3.402309 
1 1 1    1   11   43 o   13.258   3.3587   1.7751   0.8834   2.8692   1.5391   0.3011   2.0736   15.419   4.6256   11.098   4.8710 4.321515 6.717349 
1 1 1    1   12    0 o  239.745   2.1495  575.008   7.2873  564.452   14.494  585.682   14.656  237.532   3.0509  241.959   3.0287 -4.426636 4.298960 
1 1 1    1   12    1 o  429.539   7.0099  1849.06   60.220  1849.06   60.220  ?   ?   429.539   7.0099  ?   ?       ?      ? 
1 1 1    1   12    2 o  148.486   1.6246  223.720   3.1591  235.281   5.2500  206.254   7.9319  153.379   1.7115  143.592   2.7620 9.787125 3.249229 
1 1 1    1   12    3 o  415.103   3.4604  1724.34   20.310  1683.97   39.979  1766.02   41.282  410.167   4.8735  420.038   4.9140 -9.871094 6.920882 
1 1 1    1   12    4 o  172.440   1.6108  296.956   3.9206  310.330   8.2237  284.771   7.4926  176.144   2.3344  168.736   2.2202 7.407898 3.221591 
1 1 1    1   12    5 f  280.600   2.5483  787.618   10.107  782.985   19.821  792.440   20.625  279.760   3.5424  281.440   3.6643 -1.680054 5.096620 
1 1 1    1   12    6 o  200.085   1.8580  400.177   5.2537  423.546   10.777  377.948   10.251  205.781   2.6185  194.388   2.6368 11.39252 3.716050 
1 1 1    1   12    7 o  155.590   2.2141  242.035   4.8670  225.647   9.5048  259.234   9.9748  150.195   3.1641  160.986   3.0980 -10.79111 4.428274 
1 1 1    1   12    8 o  203.199   2.3243  409.940   6.3644  396.192   10.684  430.193   15.741  199.027   2.6842  207.372   3.7953 -8.344650 4.648585 
1 1 1    1   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   12   11 o  217.411   2.1433  472.383   6.5837  502.760   13.569  443.753   12.789  224.194   3.0262  210.627   3.0359 13.56706 4.286519 
1 1 1    1   12   12 o  446.813   5.5017  2000.12   34.753  1921.88   68.917  2079.70   70.103  437.989   7.8675  455.637   7.6929 -17.64734 11.00350 
1 1 1    1   12   13 o  468.143   3.9955  2194.03   26.452  2198.06   53.087  2190.03   52.722  468.569   5.6648  467.716   5.6361 0.8537292 7.990962 
1 1 1    1   12   14 o  240.764   2.2554  579.922   7.6767  603.767   15.529  556.609   15.182  245.660   3.1607  235.869   3.2183 9.790863 4.510770 
1 1 1    1   12   15 o  212.036   2.9990   0.0000   0.0000  ?   ?   449.823   12.718  ?   ?   212.036   2.9990      ?      ? 
1 1 1    1   12   16 o  305.065   2.7404  930.814   11.814  892.529   22.917  971.547   24.382  298.600   3.8374  311.531   3.9133 -12.93130 5.480875 
1 1 1    1   12   17 o  191.557   1.8751  359.361   4.9783  447.172   11.778  295.072   8.6231  211.389   2.7859  171.726   2.5107 39.66222 3.750300 
1 1 1    1   12   18 o  180.101   1.9015  323.282   4.7819  339.066   10.687  310.502   8.6538  184.050   2.9034  176.151   2.4564 7.899155 3.803097 
1 1 1    1   12   19 o  250.945   2.4007  630.392   8.5165  608.845   16.687  652.852   17.394  246.568   3.3839  255.321   3.4062 -8.752853 4.801347 
1 1 1    1   12   20 o  241.827   2.3397  583.066   7.9662  639.919   17.185  533.938   14.850  252.756   3.3995  230.899   3.2157 21.85680 4.679441 
1 1 1    1   12   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   12   22 o  139.857   3.1641  195.898   8.8504  195.898   8.8504  ?   ?   139.857   3.1641  ?   ?       ?      ? 
1 1 1    1   12   23 o  235.261   2.3029  554.331   7.6498  561.795   15.879  547.393   14.761  236.775   3.3532  233.748   3.1575 3.026886 4.605823 
1 1 1    1   12   24 o  293.261   2.6959  862.216   11.142  853.939   21.197  871.388   23.488  291.819   3.6318  294.703   3.9851 -2.883484 5.391789 
1 1 1    1   12   25 o   40.668   1.1824   16.410   0.6746   13.861   1.2349   19.480   1.4868   37.216   1.6591   44.119   1.6850 -6.902409 2.364764 
1 1 1    1   12   26 o  265.354   2.5864  704.701   9.6609  758.673   20.834  658.034   18.014  274.745   3.7916  255.964   3.5189 18.78110 5.172881 
1 1 1    1   12   27 o  113.546   1.4037  128.584   2.2444  145.650   4.8169  113.695   4.2025  120.567   1.9976  106.525   1.9725 14.04122 2.807368 
1 1 1    1   12   28 o  102.613   1.3593  104.847   1.9599  122.760   4.2670   89.629   3.6250  110.666   1.9279   94.561   1.9167 16.10434 2.718558 
1 1 1    1   12   29 o   21.519   2.2543   4.7898   0.6098   4.9643   0.9984   4.5158   1.5667   22.238   2.2448   20.799   3.9101 1.438629 4.508629 
1 1 1    1   12   30 o   28.218   1.8368   7.9604   0.7251   9.9256   1.5852   6.3037   1.3363   31.412   2.5232   25.024   2.6701 6.387630 3.673656 
1 1 1    1   12   31 o   53.893   1.2920   29.025   0.9792   27.043   1.8155   31.347   2.1258   51.913   1.7487   55.873   1.9024 -3.960781 2.583941 
1 1 1    1   12   32 o   28.013   1.9735   7.9053   0.7748   6.3744   1.4561   9.6461   1.6558   25.111   2.8994   30.914   2.6781 -5.803621 3.946968 
1 1 1    1   12   33 o   82.617   1.3242   68.438   1.5334   66.248   2.8201   71.049   3.3608   81.204   1.7364   84.031   1.9997 -2.827675 2.648408 
1 1 1    1   12   34 o   27.890   1.9694   7.9979   0.7583   8.8996   1.4100   6.9489   1.6404   29.670   2.3763   26.111   3.1413 3.558437 3.938810 
1 1 1    1   12   35 o   38.760   1.6821   15.175   0.9174   17.642   1.9538   12.991   1.7295   41.728   2.3411   35.792   2.4161 5.935421 3.364253 
1 1 1    1   12   36 o   34.198   1.9047   11.799   0.9113   10.125   1.6374   13.901   2.0552   31.518   2.5975   36.877   2.7865 -5.359100 3.809408 
1 1 1    1   12   37 o   45.957   1.8025   22.087   1.1263   25.842   2.0859   17.679   2.4484   50.472   2.0664   41.441   2.9540 9.031258 3.605032 
1 1 1    1   12   38 o   62.350   1.5070   39.659   1.3228   44.897   2.6972   34.618   2.5958   66.449   2.0295   58.250   2.2282 8.199043 3.013935 
1 1 1    1   12   39 o   43.356   1.8313   19.536   1.1005   20.736   2.0244   18.106   2.4115   44.992   2.2498   41.720   2.8901 3.271091 3.662550 
1 1 1    1   12   40 o   12.796   3.5470   1.3983   0.9306   1.6005   1.6497   1.1366   2.1350   12.828   4.7891   12.764   5.2335 0.6336021E-01 7.094029 
1 1 1    1   12   41 o   24.982   2.6570   6.8130   0.9311   6.6662   1.9845   6.9427   1.7541   24.568   4.0389   25.397   3.4534 -0.8293667 5.313970 
1 1 1    1   12   42 o   39.624   1.9951   16.719   1.0990   20.088   2.1995   13.354   2.1965   43.871   2.5069   35.376   3.1044 8.494274 3.990218 
1 1 1    1   12   43 o   31.014   3.8122   11.579   1.3351   10.952   1.9753   12.887   4.1195   31.879   3.0981   30.149   6.9666 1.729729 7.624419 
1 1 1    1   13    0 o  232.073   2.0586  538.218   6.7497  561.469   13.978  516.504   13.053  236.914   2.9499  227.232   2.8722 9.682526 4.117204 
1 1 1    1   13    1 o  217.836   2.3418  436.587   5.7315  380.135   7.9903  579.833   20.275  194.955   2.0493  240.717   4.2114 -45.76219 4.683525 
1 1 1    1   13    2 o  278.105   2.8059  771.805   9.8355  766.399   15.394  781.372   27.239  276.801   2.7807  279.410   4.8744 -2.609955 5.611799 
1 1 1    1   13    3 f  317.079   2.7588  1004.53   12.356  949.923   23.793  1063.51   25.703  308.130   3.8608  326.029   3.9419 -17.89923 5.517642 
1 1 1    1   13    4 o  371.767   3.1757  1381.88   16.684  1444.57   34.376  1322.77   32.419  379.951   4.5237  363.583   4.4582 16.36786 6.351357 
1 1 1    1   13    5 o  446.061   3.7100  1988.40   23.371  1885.25   44.910  2100.32   48.731  434.022   5.1736  458.100   5.3188 -24.07800 7.420003 
1 1 1    1   13    6 o  359.726   4.3566  1290.59   22.080  1195.16   41.398  1399.67   47.318  345.539   5.9904  373.914   6.3274 -28.37509 8.713249 
1 1 1    1   13    7 o  151.376   1.5764  228.888   3.3709  216.029   6.5065  242.712   6.9949  146.970   2.2135  155.782   2.2451 -8.812164 3.152824 
1 1 1    1   13    8 o   66.570   1.0238   44.318   0.9638   44.203   1.9323   44.433   1.9231   66.483   1.4532   66.657   1.4425 -0.1730652 2.047605 
1 1 1    1   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13   10 o  274.239   4.8235  752.566   26.456  752.566   26.456  ?   ?   274.239   4.8235  ?   ?       ?      ? 
1 1 1    1   13   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13   12 o  294.543   3.0960  855.505   12.159  806.353   19.959  932.127   31.113  283.907   3.5150  305.180   5.0975 -21.27258 6.191938 
1 1 1    1   13   13 o  117.560   1.7573  138.221   4.1318  138.221   4.1318  ?   ?   117.560   1.7573  ?   ?       ?      ? 
1 1 1    1   13   14 o  140.231   1.5010  196.598   2.9753  204.681   6.0856  188.866   5.8214  143.050   2.1271  137.413   2.1182 5.637314 3.001911 
1 1 1    1   13   15 o  138.640   2.0463  192.261   5.6740  192.261   5.6740  ?   ?   138.640   2.0463  ?   ?       ?      ? 
1 1 1    1   13   16 o  118.470   1.3233  139.301   2.1894  128.880   3.9322  152.393   4.9398  113.512   1.7320  123.428   2.0011 -9.916321 2.646559 
1 1 1    1   13   17 o  186.658   1.8667  348.675   4.9274  346.555   9.8918  350.779   9.8181  186.092   2.6578  187.225   2.6220 -1.132477 3.733463 
1 1 1    1   13   18 o  344.753   3.1171  1191.45   15.194  1169.59   30.520  1213.12   30.256  341.593   4.4673  347.913   4.3482 -6.320068 6.234118 
1 1 1    1   13   19 o   81.003   1.1039   65.682   1.2633   62.958   2.5436   68.370   2.5098   79.332   1.6031   82.674   1.5179 -3.341507 2.207739 
1 1 1    1   13   20 o  212.182   2.9217  450.785   12.399  450.785   12.399  ?   ?   212.182   2.9217  ?   ?       ?      ? 
1 1 1    1   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13   22 o  230.599   2.2413  533.386   7.2826  549.138   14.036  516.400   15.136  234.162   2.9971  227.035   3.3333 7.127411 4.482586 
1 1 1    1   13   23 o  265.669   2.5408  703.434   9.4754  767.652   20.840  649.893   17.375  276.691   3.7660  254.647   3.4116 22.04369 5.081540 
1 1 1    1   13   24 o  130.843   1.4870  171.103   2.7421  165.995   5.1886  176.827   5.8153  128.781   2.0145  132.905   2.1878 -4.124496 2.973981 
1 1 1    1   13   25 o  156.451   1.6627  244.739   3.6526  239.278   6.7860  251.105   7.9104  154.580   2.1950  158.322   2.4982 -3.742279 3.325498 
1 1 1    1   13   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13   27 o  160.301   1.6972  255.367   3.8082  288.098   8.5463  229.060   6.8690  169.456   2.5217  151.146   2.2723 18.31033 3.394449 
1 1 1    1   13   28 o   76.517   1.2099   58.861   1.2962   61.246   2.4330   56.141   2.7740   78.195   1.5557   74.839   1.8533 3.356270 2.419744 
1 1 1    1   13   29 o   19.803   2.5722   4.0750   0.6912   3.6680   1.5053   4.4206   1.2780   18.660   4.1424   20.946   3.0506 -2.285530 5.144495 
1 1 1    1   13   30 o   18.383   2.8293   3.4218   0.7035   2.2241   1.1889   5.1579   1.7234   14.565   3.9725   22.202   4.0297 -7.637429 5.658507 
1 1 1    1   13   31 o   85.758   1.3219   73.779   1.5974   72.647   3.0321   75.040   3.3761   85.079   1.7819   86.437   1.9529 -1.358536 2.643702 
1 1 1    1   13   32 o   81.024   1.2560   65.866   1.4297   64.957   2.6696   66.914   3.0781   80.445   1.6592   81.603   1.8860 -1.158127 2.512021 
1 1 1    1   13   33 o   44.055   1.5236   19.853   0.9269   22.748   1.7510   16.598   1.9692   47.564   1.8407   40.546   2.4283 7.017754 3.047127 
1 1 1    1   13   34 o   27.189   2.4971   7.6020   0.9548   8.0026   1.8401   7.1700   1.9845   27.980   3.2882   26.397   3.7589 1.583033 4.994206 
1 1 1    1   13   35 o   37.481   1.5642   14.268   0.8223   14.899   1.5575   13.563   1.7418   38.398   2.0281   36.564   2.3819 1.834534 3.128371 
1 1 1    1   13   36 o   15.719   3.3246   2.6298   0.8414   1.5053   1.7664   3.6526   1.6067   13.197   4.9500   18.242   4.4395 -5.045121 6.649177 
1 1 1    1   13   37 o   29.276   2.2730   8.9773   0.9142   9.7474   1.6650   8.0394   2.0275   30.833   2.7000   27.718   3.6574 3.115381 4.546057 
1 1 1    1   13   38 o   30.156   1.9396   9.2161   0.8064   8.1131   1.3855   10.752   1.9292   28.126   2.4630   32.185   2.9970 -4.059893 3.879248 
1 1 1    1   13   39 o   14.787   3.2843   2.3783   0.8068   3.1212   1.3640   1.3025   1.9753   16.692   4.1080   12.881   5.1255 3.811026 6.568654 
1 1 1    1   13   40 o   27.742   2.8009   8.3602   1.0939   7.2315   2.0705   9.6246   2.3194   25.726   4.0242   29.758   3.8971 -4.031557 5.601872 
1 1 1    1   13   41 o   34.914   2.1297   12.933   1.0271   12.933   2.3347   12.933   1.8340   34.662   3.3679   35.166   2.6076 -0.5038452 4.259370 
1 1 1    1   13   42 o   42.115   1.8138   18.596   1.0670   18.626   1.9630   18.561   2.3378   42.329   2.3188   41.900   2.7897 0.4283524 3.627547 
1 1 1    1   13   43 o   12.444   3.8867   0.0642   1.4246   1.7357   2.3654  -2.4668   3.5819   13.448   5.5103   11.439   5.4829 2.008315 7.773396 
1 1 1    1   14    0 o  250.332   2.1866  626.884   7.7406  621.152   15.523  632.586   15.440  249.190   3.1147  251.474   3.0699 -2.284164 4.373232 
1 1 1    1   14    1 o  200.962   2.0884  405.012   5.2927  407.789   8.3251  400.164   14.531  201.924   2.0614  199.999   3.6327 1.925308 4.176813 
1 1 1    1   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14    3 o  199.722   2.1789  408.650   5.5373  437.569   8.9856  362.210   14.429  209.167   2.1479  190.277   3.7916 18.88985 4.357756 
1 1 1    1   14    4 o  216.243   1.9557  467.549   5.9788  480.614   12.199  454.991   11.726  219.205   2.7825  213.282   2.7489 5.922836 3.911386 
1 1 1    1   14    5 o  376.742   3.9520  1421.26   20.047  1416.61   48.860  1424.50   33.995  376.163   6.4945  377.321   4.5047 -1.157898 7.903912 
1 1 1    1   14    6 o  616.101   9.9599  3805.74  122.726  3805.74  122.726  ?   ?   616.101   9.9599  ?   ?       ?      ? 
1 1 1    1   14    7 f  119.047   1.3771  135.847   2.2213  182.074   5.7139  106.445   3.6342  134.927   2.1174  103.168   1.7613 31.75906 2.754194 
1 1 1    1   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14   11 o  126.413   2.0766  158.619   3.6870  182.655   8.1039  138.556   6.7645  135.131   2.9985  117.695   2.8738 17.43619 4.153279 
1 1 1    1   14   12 o  487.253   4.1973  2376.69   28.910  2407.39   59.044  2347.25   56.645  490.325   6.0209  484.180   5.8495 6.144928 8.394525 
1 1 1    1   14   13 o  202.833   1.9167  410.915   5.4904  387.234   10.549  436.617   11.449  196.749   2.6809  208.917   2.7402 -12.16737 3.833493 
1 1 1    1   14   14 f  179.720   1.6729  323.079   4.2505  324.302   8.6415  321.896   8.3650  180.054   2.3997  179.387   2.3316 0.6673279 3.345864 
1 1 1    1   14   15 o  207.009   1.8988  428.227   5.5464  441.750   11.643  415.924   10.592  210.123   2.7705  203.895   2.5975 6.228302 3.797693 
1 1 1    1   14   16 o  166.643   1.6355  277.768   3.8536  271.592   7.5878  284.141   7.8305  164.762   2.3027  168.524   2.3233 -3.762772 3.271062 
1 1 1    1   14   17 o   80.253   1.1613   63.763   1.3059   54.506   2.3654   75.172   2.9153   73.818   1.6022   86.688   1.6815 -12.87010 2.322612 
1 1 1    1   14   18 o  191.656   1.9873  367.639   5.3843  383.493   10.912  352.195   10.629  195.736   2.7874  187.576   2.8333 8.160126 3.974532 
1 1 1    1   14   19 o  270.404   2.6794  732.422   10.223  738.567   21.326  726.764   19.636  271.473   3.9278  269.335   3.6453 2.137634 5.358721 
1 1 1    1   14   20 o  336.947   4.3161  1138.52   29.086  1138.52   29.086  ?   ?   336.947   4.3161  ?   ?       ?      ? 
1 1 1    1   14   21 o   43.712   2.3824   19.123   2.0828   19.123   2.0828  ?   ?    43.712   2.3824  ?   ?       ?      ? 
1 1 1    1   14   22 o  280.368   2.6810  786.060   10.605  845.128   22.413  733.016   20.128  290.326   3.8600  270.409   3.7217 19.91663 5.361990 
1 1 1    1   14   23 o   75.399   1.2642   56.891   1.3468   53.278   2.6542   60.614   2.7341   72.968   1.8188   77.831   1.7564 -4.863297 2.528411 
1 1 1    1   14   24 o  283.401   2.5981  805.896   10.409  835.949   20.939  776.186   20.699  288.667   3.6268  278.134   3.7211 10.53317 5.196151 
1 1 1    1   14   25 o   56.787   1.1893   32.223   0.9537   30.302   1.8309   34.311   1.9907   55.024   1.6637   58.550   1.7000 -3.525723 2.378629 
1 1 1    1   14   26 o  156.280   1.7891  244.950   3.9527  254.149   7.9595  235.874   7.8520  159.200   2.4999  153.359   2.5600 5.840958 3.578118 
1 1 1    1   14   27 o   11.319   3.0114   0.8474   0.6689   1.3670   1.1182   0.0737   1.6650   11.973   3.9866   10.665   4.5144 1.307946 6.022707 
1 1 1    1   14   28 o   97.685   1.3247   95.809   1.8261  101.299   3.6096   90.188   3.6956  100.532   1.7953   94.839   1.9484 5.693092 2.649350 
1 1 1    1   14   29 o  140.546   1.7064  198.471   3.3870  196.814   6.5556  200.242   7.0072  139.960   2.3420  141.133   2.4825 -1.172729 3.412858 
1 1 1    1   14   30 o  150.616   1.7277  228.247   3.6714  228.142   7.0625  228.360   7.6462  150.617   2.3445  150.616   2.5383 0.1174927E-02 3.455414 
1 1 1    1   14   31 o   47.048   1.4401   22.211   0.9474   21.897   1.7357   22.588   2.0859   46.702   1.8583   47.395   2.2005 -0.6935959 2.880182 
1 1 1    1   14   32 o  126.604   1.6263  161.552   2.8951  162.552   5.4651  160.426   6.1563  127.080   2.1503  126.128   2.4405 0.9519730 3.252626 
1 1 1    1   14   33 o  103.559   1.5821  108.125   2.3158  103.115   4.5281  113.369   4.7401  101.104   2.2393  106.013   2.2356 -4.909569 3.164275 
1 1 1    1   14   34 o   70.633   1.2777   50.240   1.2742   46.000   2.4914   54.678   2.6081   67.573   1.8435   73.693   1.7696 -6.120285 2.555351 
1 1 1    1   14   35 o   69.987   1.4311   49.575   1.4094   50.387   2.6819   48.676   2.9706   70.638   1.8983   69.336   2.1422 1.301804 2.862257 
1 1 1    1   14   36 o   10.592   3.0652   0.5194   0.7301   0.7649   1.5176   0.2918   1.4070   11.186   4.4780   9.9978   4.1869 1.187869 6.130400 
1 1 1    1   14   37 f   33.685   2.1922   11.827   1.0260   12.752   1.9139   10.758   2.2118   35.247   2.7149   32.124   3.4427 3.122974 4.384386 
1 1 1    1   14   38 o   26.433   2.4266   7.3446   0.8870   7.3206   2.0091   7.3636   1.5882   26.237   3.8287   26.628   2.9822 -0.3912048 4.853105 
1 1 1    1   14   39 o   45.607   1.7874   21.488   1.1424   20.558   2.4330   22.312   2.1535   44.563   2.7299   46.652   2.3080 -2.089195 3.574819 
1 1 1    1   14   40 o   37.588   2.0819   14.934   1.0950   16.318   2.1074   13.437   2.2794   39.579   2.6623   35.598   3.2016 3.980736 4.163885 
1 1 1    1   14   41 o   24.152   2.7320   6.4904   0.8908   8.7951   1.9538   4.5588   1.6374   28.487   3.4293   19.816   4.2540 8.670925 5.464065 
1 1 1    1   14   42 o   21.173   3.0622   5.4141   0.8962   3.3731   1.8893   7.2561   1.7050   16.473   5.1626   25.873   3.2949 -9.400230 6.124438 
1 1 1    1   14   43 o   14.825   4.0045   2.2601   1.1689   3.0413   1.6005   0.1444   4.3346   15.712   4.7178   13.939   6.4720 1.772667 8.009007 
1 1 1    1   15    0 o  249.314   2.1928  621.727   7.7311  616.934   15.366  626.580   15.560  248.348   3.0937  250.281   3.1084 -1.933670 4.385568 
1 1 1    1   15    1 o  408.704   4.0091  1635.68   19.807  1561.11   29.596  1786.57   59.889  395.030   3.7460  422.377   7.0895 -27.34702 8.018296 
1 1 1    1   15    2 o   19.561   1.3891   4.2104   0.3069   4.9705   0.4762   2.8324   0.8632   22.294   1.0679   16.828   2.5648 5.466108 2.778279 
1 1 1    1   15    3 o  241.384   2.5046  578.279   7.5308  567.146   11.618  598.791   21.406  238.129   2.4395  244.638   4.3750 -6.509232 5.009139 
1 1 1    1   15    4 o  208.020   1.9913  431.175   5.8336  401.547   10.906  465.251   12.543  200.367   2.7214  215.673   2.9079 -15.30589 3.982687 
1 1 1    1   15    5 o  607.260   7.1004  3696.11   60.944  3629.78  119.040  3765.69  124.877  601.703   9.8919  612.816   10.189 -11.11304 14.20073 
1 1 1    1   15    6 o  488.926   4.9293  2365.68   32.080  2533.39   81.955  2257.79   52.715  502.884   8.1485  474.968   5.5494 27.91605 9.858655 
1 1 1    1   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15   10 o  388.443   6.5842  1510.84   51.152  1510.84   51.152  ?   ?   388.443   6.5842  ?   ?       ?      ? 
1 1 1    1   15   11 o  331.834   3.6059  1103.48   16.236  1110.36   27.915  1093.91   38.805  333.120   4.1900  330.547   5.8699 2.572723 7.211891 
1 1 1    1   15   12 o  197.576   1.8494  388.166   5.1313  425.616   11.268  356.852   9.4218  206.271   2.7314  188.880   2.4941 17.39137 3.698796 
1 1 1    1   15   13 o  168.020   2.2745  282.384   7.6431  282.384   7.6431  ?   ?   168.020   2.2745  ?   ?       ?      ? 
1 1 1    1   15   14 o  269.736   2.3519  728.133   8.9688  731.830   17.710  724.340   18.171  270.432   3.2744  269.039   3.3770 1.393127 4.703805 
1 1 1    1   15   15 o   83.005   1.0652   66.731   1.2106   85.865   3.0044   53.818   2.0275   92.654   1.6213   73.356   1.3820 19.29858 2.130377 
1 1 1    1   15   16 o  174.833   1.7035  305.832   4.2112  304.604   8.3282  307.089   8.5186  174.478   2.3866  175.187   2.4313 -0.7084045 3.406919 
1 1 1    1   15   17 o  151.804   1.6117  230.744   3.4319  232.793   6.4113  228.385   7.3851  152.536   2.1015  151.072   2.4442 1.464783 3.223472 
1 1 1    1   15   18 o  185.846   1.9423  345.725   5.1048  344.752   10.168  346.706   10.251  185.584   2.7395  186.108   2.7541 -0.5241547 3.884623 
1 1 1    1   15   19 o  102.640   1.7958  105.400   3.6864  105.400   3.6864  ?   ?   102.640   1.7958  ?   ?       ?      ? 
1 1 1    1   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15   21 o  118.405   2.0976  140.292   4.9674  140.292   4.9674  ?   ?   118.405   2.0976  ?   ?       ?      ? 
1 1 1    1   15   22 o   76.255   1.1908   58.162   1.2827   54.012   2.5098   62.500   2.6235   73.473   1.7080   79.037   1.6597 -5.563736 2.381541 
1 1 1    1   15   23 o  341.409   3.0756  1169.92   14.844  1153.89   29.098  1186.61   30.302  339.039   4.2912  343.778   4.4072 -4.738220 6.151295 
1 1 1    1   15   24 o  190.354   1.9755  362.895   5.3137  371.352   10.952  354.923   10.322  192.500   2.8446  188.208   2.7422 4.292236 3.951091 
1 1 1    1   15   25 o  226.238   2.1959  513.232   7.0219  528.832   14.408  498.401   13.698  229.582   3.1378  222.893   3.0728 6.688217 4.391787 
1 1 1    1   15   26 o  100.034   1.3143  100.562   1.8508  110.558   3.6741   90.415   3.7294  105.069   1.7484   94.999   1.9629 10.07056 2.628654 
1 1 1    1   15   27 o   76.542   1.3304   59.048   1.4284   67.040   2.8355   50.934   2.8785   81.804   1.7331   71.280   2.0191 10.52372 2.660894 
1 1 1    1   15   28 o   85.537   1.4366   73.601   1.7295   78.099   3.3577   68.822   3.5666   88.256   1.9022   82.818   2.1533 5.438622 2.873172 
1 1 1    1   15   29 o   77.641   1.2902   60.594   1.4110   63.547   2.7371   57.452   2.9123   79.611   1.7191   75.671   1.9243 3.939369 2.580329 
1 1 1    1   15   30 o   24.784   2.4868   6.5405   0.7839   7.5387   1.3640   5.1917   1.8432   27.364   2.4923   22.205   4.3041 5.159151 4.973607 
1 1 1    1   15   31 o   72.683   1.3225   53.321   1.3479   57.535   2.5897   48.746   2.8109   75.719   1.7101   69.648   2.0179 6.070892 2.645069 
1 1 1    1   15   32 o   20.112   2.8238   4.2456   0.7704   4.9091   1.6896   3.6895   1.4162   21.565   4.0663   18.660   3.9193 2.904669 5.647593 
1 1 1    1   15   33 o   54.180   1.4354   28.861   0.9841   26.991   1.5206   32.293   2.7894   51.850   1.4664   56.510   2.4680 -4.660538 2.870791 
1 1 1    1   15   34 o   22.851   2.4582   5.3211   0.7873   4.7585   1.4285   6.0119   1.7541   21.545   3.3151   24.157   3.6306 -2.612734 4.916423 
1 1 1    1   15   35 o   18.611   3.2401   3.7596   0.8996   5.8798   1.9046   1.8616   1.7050   23.352   4.2339   13.871   4.9060 9.481736 6.480299 
1 1 1    1   15   36 o   66.117   1.4419   44.208   1.3449   46.510   2.8385   42.136   2.5559   67.725   2.0956   64.509   1.9810 3.216110 2.883785 
1 1 1    1   15   37 o   21.727   3.1831   5.2336   0.9463   4.5373   1.8463   5.9658   1.9415   20.137   4.6709   23.316   4.3256 -3.178974 6.366156 
1 1 1    1   15   38 o   44.772   1.7789   20.869   1.0740   22.244   1.8739   19.022   2.5160   46.747   2.0043   42.797   2.9394 3.950073 3.557767 
1 1 1    1   15   39 o   23.006   2.7153   5.8096   0.8449   6.6662   1.6220   4.8783   1.7633   25.193   3.2191   20.819   4.3737 4.373949 5.430646 
1 1 1    1   15   40 o   42.226   2.0999   19.506   1.1655   23.624   2.1012   14.377   2.6173   47.917   2.1926   36.535   3.5819 11.38192 4.199708 
1 1 1    1   15   41 o   47.141   1.8475   23.309   1.2259   23.289   2.3255   23.332   2.5928   47.243   2.4612   47.039   2.7560 0.2043152 3.694978 
1 1 1    1   15   42 o   17.312   3.3134   3.6357   0.9032   1.8555   1.8033   5.4221   1.8094   13.158   4.9847   21.465   4.3664 -8.307579 6.626708 
1 1 1    1   15   43 o   17.145   4.4932   3.9702   1.4823   2.1443   2.7187   6.1594   3.2594   14.160   5.8678   20.131   6.8063 -5.970422 8.986482 
1 1 1    1   16    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16    1 o  221.490   2.1570  499.320   6.3267  534.730   10.740  448.555   15.397  231.226   2.3223  211.754   3.6356 19.47180 4.313989 
1 1 1    1   16    2 o  508.664   5.1783  2550.83   34.456  2418.58   55.290  2769.56   91.444  491.586   5.6236  525.742   8.6967 -34.15570 10.35651 
1 1 1    1   16    3 o  275.018   2.8717  762.167   9.9307  776.690   15.643  736.917   27.196  278.663   2.8067  271.373   5.0109 7.290192 5.743414 
1 1 1    1   16    4 o  555.678   6.3192  3094.02   49.654  3157.40  100.270  3031.85   98.365  561.315   8.9317  550.041   8.9416 11.27472 12.63837 
1 1 1    1   16    5 o  340.995   5.9414  1163.88   40.520  1163.88   40.520  ?   ?   340.995   5.9414  ?   ?       ?      ? 
1 1 1    1   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16    9 o  405.181   7.2512  1644.29   58.761  1644.29   58.761  ?   ?   405.181   7.2512  ?   ?       ?      ? 
1 1 1    1   16   10 o   86.126   1.4508   74.699   1.7411   80.056   3.2563   68.542   3.7417   89.469   1.8198   82.783   2.2599 6.685936 2.901545 
1 1 1    1   16   11 o  228.147   2.0875  520.056   6.7275  495.682   12.970  546.324   13.978  222.601   2.9133  233.693   2.9906 -11.09244 4.175025 
1 1 1    1   16   12 o  332.467   2.9100  1106.17   13.679  1142.00   27.679  1071.16   27.046  337.790   4.0970  327.143   4.1336 10.64752 5.820021 
1 1 1    1   16   13 o  139.772   1.4372  194.615   2.8224  183.696   5.2163  207.489   6.1501  135.520   1.9245  144.025   2.1351 -8.505554 2.874450 
1 1 1    1   16   14 o  116.283   1.3669  134.921   2.2387  154.589   4.7247  117.209   4.2547  124.318   1.9003  108.248   1.9653 16.06966 2.733722 
1 1 1    1   16   15 o  135.559   1.3645  183.941   2.6135  192.372   5.2163  175.476   5.2378  138.676   1.8807  132.443   1.9774 6.232132 2.728940 
1 1 1    1   16   16 o   58.295   1.0060   33.897   0.8090   33.273   1.4254   34.717   1.8708   57.678   1.2357   58.913   1.5878 -1.234905 2.011971 
1 1 1    1   16   17 o  200.584   2.0299  403.147   5.7493  418.345   11.314  387.447   11.689  204.439   2.7671  196.730   2.9708 7.708633 4.059895 
1 1 1    1   16   18 o  206.931   2.1014  428.346   6.1177  422.381   11.505  435.121   13.065  205.408   2.8004  208.454   3.1338 -3.046097 4.202787 
1 1 1    1   16   19 o  222.309   2.2069  494.064   6.9108  478.362   13.028  511.801   14.718  218.568   2.9804  226.049   3.2555 -7.480927 4.413705 
1 1 1    1   16   20 o   87.816   1.7024   77.234   2.1110   79.153   4.1318   75.230   4.3162   88.934   2.3230   86.698   2.4892 2.236740 3.404752 
1 1 1    1   16   21 o   72.804   1.1826   53.046   1.1988   53.189   2.1780   52.872   2.6665   72.917   1.4935   72.692   1.8341 0.2242737 2.365273 
1 1 1    1   16   22 f  135.388   1.5149  183.813   2.8854  189.966   5.5173  177.067   6.0488  137.775   2.0023  133.000   2.2740 4.774750 3.029864 
1 1 1    1   16   23 o  107.131   1.3384  114.430   2.0192  106.571   3.7755  123.467   4.3407  103.194   1.8293  111.067   1.9541 -7.873558 2.676731 
1 1 1    1   16   24 o  278.188   2.6111  776.787   10.271  788.170   20.797  765.680   20.294  280.195   3.7112  276.180   3.6740 4.015808 5.222210 
1 1 1    1   16   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16   26 o   71.287   1.2676   51.016   1.2733   56.242   2.5559   45.828   2.5375   74.939   1.7053   67.636   1.8758 7.303444 2.535129 
1 1 1    1   16   27 o   45.460   1.2474   20.478   0.7909   18.349   1.4070   23.212   1.8063   42.797   1.6438   48.122   1.8768 -5.325008 2.494892 
1 1 1    1   16   28 o   91.020   1.3333   82.774   1.6935   79.940   3.0628   86.280   3.7878   89.306   1.7148   92.735   2.0423 -3.429420 2.666693 
1 1 1    1   16   29 o   83.320   1.4066   69.843   1.6512   77.282   3.3178   62.472   3.2870   87.762   1.8902   78.877   2.0836 8.884628 2.813252 
1 1 1    1   16   30 o   53.479   1.4487   28.824   1.0528   29.288   1.8217   28.189   2.4945   54.032   1.6858   52.926   2.3566 1.105431 2.897439 
1 1 1    1   16   31 o   72.087   1.3338   51.211   1.3364   40.793   2.3439   65.028   3.1089   63.729   1.8390   80.445   1.9323 -16.71543 2.667505 
1 1 1    1   16   32 o   65.134   1.4109   41.999   1.2543   38.382   2.1228   47.223   3.0659   61.813   1.7171   68.455   2.2393 -6.642517 2.821853 
1 1 1    1   16   33 o   56.652   1.3853   32.330   1.1096   33.374   2.2426   31.307   2.1965   57.560   1.9480   55.744   1.9701 1.815990 2.770582 
1 1 1    1   16   34 o   21.243   2.8257   4.5081   0.8046   2.3839   1.3148   7.8582   2.0736   14.913   4.2191   27.574   3.7601 -12.66053 5.651488 
1 1 1    1   16   35 o  104.267   1.5285  109.843   2.2482  101.084   4.2639  119.611   4.7555   99.900   2.1341  108.634   2.1888 -8.734306 3.056966 
1 1 1    1   16   36 o   22.027   2.9225   5.2303   0.8866   5.7539   1.7326   4.6817   1.8155   23.463   3.6921   20.590   4.5313 2.873718 5.845078 
1 1 1    1   16   37 o   8.0342   2.7836  -2.1681   0.8012  -2.1412   1.1858  -2.2241   2.4699   6.0458   2.9546   10.023   4.7186 -3.976899 5.567290 
1 1 1    1   16   38 o   35.222   2.2736   13.097   1.1023   13.796   1.9907   12.230   2.4699   36.512   2.7260   33.932   3.6394 2.580067 4.547166 
1 1 1    1   16   39 o   21.677   3.0894   5.3421   0.9058   4.4790   2.0367   6.0334   1.6312   19.503   5.1462   23.851   3.4197 -4.347448 6.178803 
1 1 1    1   16   40 o   29.396   2.7079   9.4318   1.1029   9.5570   1.9968   9.2774   2.4637   29.906   3.3384   28.886   4.2645 1.020153 5.415840 
1 1 1    1   16   41 o   45.142   1.8391   21.331   1.1732   21.605   2.3071   21.046   2.3869   45.487   2.5359   44.797   2.6642 0.6906090 3.678169 
1 1 1    1   16   42 o   12.326   3.6628   0.9054   1.1130   1.7295   1.8831  -0.2857   2.7218   12.984   5.0485   11.668   5.3081 1.316334 7.325507 
1 1 1    1   17    0 o  357.482   2.9625  1278.63   14.975  1295.89   29.872  1261.28   30.029  359.902   4.1500  355.061   4.2287 4.841095 5.924901 
1 1 1    1   17    1 o  299.816   3.0297  920.358   11.706  989.478   19.277  813.477   29.808  314.520   3.0645  285.112   5.2274 29.40878 6.059392 
1 1 1    1   17    2 o  379.381   6.3006  1440.83   47.806  1440.83   47.806  ?   ?   379.381   6.3006  ?   ?       ?      ? 
1 1 1    1   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   17    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   17    8 o  343.718   6.0154  1182.70   41.352  1182.70   41.352  ?   ?   343.718   6.0154  ?   ?       ?      ? 
1 1 1    1   17    9 o  349.315   3.5515  1235.02   17.260  1476.46   34.280  990.172   34.763  384.120   4.4622  314.510   5.5265 69.61032 7.103050 
1 1 1    1   17   10 o  187.792   1.7480  351.986   4.6323  374.609   9.7567  331.536   8.8197  193.524   2.5208  182.060   2.4222 11.46355 3.495918 
1 1 1    1   17   11 o   67.646   1.2829   45.764   1.7357   45.764   1.7357  ?   ?    67.646   1.2829  ?   ?       ?      ? 
1 1 1    1   17   12 o  122.051   1.3815  147.995   2.3562  138.148   4.2486  160.257   5.2900  117.525   1.8075  126.577   2.0896 -9.051491 2.762912 
1 1 1    1   17   13 o  148.157   1.4559  219.546   3.0502  222.575   6.1655  216.579   6.0365  149.168   2.0666  147.145   2.0512 2.022827 2.911756 
1 1 1    1   17   14 f  121.494   1.3843  147.687   2.3775  145.241   4.7985  150.089   4.7124  120.496   1.9911  122.492   1.9236 -1.995712 2.768525 
1 1 1    1   17   15 o  214.744   2.0011  461.401   6.0740  454.358   11.876  468.775   12.432  213.070   2.7870  216.418   2.8723 -3.348480 4.002163 
1 1 1    1   17   16 o  354.630   3.0619  1254.90   15.264  1348.48   33.205  1175.28   28.250  366.778   4.5266  342.483   4.1243 24.29507 6.123739 
1 1 1    1   17   17 o   94.443   1.2363   88.999   1.6338   86.554   2.9891   91.948   3.6035   93.018   1.6067   95.867   1.8794 -2.848877 2.472574 
1 1 1    1   17   18 o   76.381   1.1370   58.149   1.2235   65.956   2.6051   51.235   2.3071   81.198   1.6041   71.565   1.6119 9.633018 2.274071 
1 1 1    1   17   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   17   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   17   21 o  122.651   1.4175  150.942   2.4495  162.985   4.8384  138.593   4.9613  127.623   1.8956  117.678   2.1080 9.945801 2.834932 
1 1 1    1   17   22 o  101.711   1.3876  104.003   1.9814  119.252   3.9844   88.919   3.9414  109.166   1.8249   94.255   2.0908 14.91053 2.775204 
1 1 1    1   17   23 o   68.854   1.1260   48.150   1.0724   55.483   2.0398   40.022   2.2610   74.470   1.3696   63.238   1.7877 11.23200 2.252003 
1 1 1    1   17   24 o  102.716   1.4147  105.188   2.0088  102.070   3.5451  109.265   4.6356  100.981   1.7553  104.450   2.2191 -3.468506 2.829383 
1 1 1    1   17   25 o   21.336   2.4744   5.2889   0.6664   8.6077   1.2841   1.7080   1.3855   29.308   2.1907   13.364   4.4375 15.94352 4.948823 
1 1 1    1   17   26 o   29.402   1.9469   8.5179   0.7905   7.4158   1.3609   10.045   1.8862   27.185   2.5030   31.618   2.9828 -4.432272 3.893868 
1 1 1    1   17   27 o   33.322   1.6762   11.301   0.7587   12.174   1.3425   10.165   1.7449   34.846   1.9263   31.798   2.7437 3.047798 3.352400 
1 1 1    1   17   28 o   68.210   1.2197   46.488   1.1622   44.971   2.1105   48.347   2.5866   66.990   1.5752   69.430   1.8628 -2.440018 2.439498 
1 1 1    1   17   29 o  129.562   1.6039  168.245   2.9290  189.819   6.1931  148.887   5.5572  137.424   2.2533  121.700   2.2832 15.72339 3.207843 
1 1 1    1   17   30 o   27.432   1.8183   7.8326   0.6693   9.3819   1.2257   5.9689   1.4746   30.560   2.0055   24.304   3.0336 6.255919 3.636575 
1 1 1    1   17   31 o   11.483   2.9867   0.8032   0.6667   1.6251   0.9861  -0.9124   2.0582   12.527   3.6899   10.440   4.6974 2.086683 5.973378 
1 1 1    1   17   32 o   21.358   2.8631   5.0817   0.8410   2.0552   1.6865   8.0916   1.6773   14.476   4.8960   28.241   2.9697 -13.76499 5.726211 
1 1 1    1   17   33 o   41.804   1.6820   17.556   0.9882   15.277   1.8217   20.257   2.1596   38.867   2.3435   44.740   2.4135 -5.873344 3.364067 
1 1 1    1   17   34 o   45.051   1.6448   20.286   1.0285   18.026   1.8002   23.298   2.3992   42.214   2.1322   47.888   2.5051 -5.673199 3.289628 
1 1 1    1   17   35 o   28.595   2.1301   8.4709   0.8384   11.216   1.7572   5.9658   1.6036   33.152   2.6502   24.037   3.3356 9.114216 4.260263 
1 1 1    1   17   36 o   11.805   3.4511   0.5904   0.9049   1.0998   1.4131  -0.3164   2.5160   11.595   4.4068   12.015   5.3124 -0.4204311 6.902282 
1 1 1    1   17   37 o   13.884   3.4448   1.8841   0.8489   2.8600   1.8616   1.0660   1.5606   16.022   5.1380   11.746   4.5899 4.276587 6.889590 
1 1 1    1   17   38 o   46.955   1.6228   22.806   1.0496   24.327   1.9046   20.939   2.3378   48.877   1.9484   45.033   2.5956 3.844074 3.245546 
1 1 1    1   17   39 o   37.365   2.0493   14.233   1.0563   11.394   1.8033   18.248   2.5498   33.080   2.7256   41.649   3.0610 -8.568321 4.098616 
1 1 1    1   17   40 o   39.978   1.7158   16.601   0.9675   15.004   1.9077   18.245   1.9630   37.973   2.5119   41.983   2.3378 -4.010437 3.431513 
1 1 1    1   17   41 o   19.520   3.6498   4.6859   1.0119   4.8906   1.7418   4.4022   2.4146   20.495   4.3778   18.546   5.8412 1.948931 7.299621 
1 1 1    1   17   42 o   27.244   2.8716   8.6869   1.0129   6.6079   2.2088   10.448   1.8708   23.274   4.8993   31.214   2.9968 -7.940155 5.743210 
1 1 1    1   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18    7 o  159.053   3.1241  253.053   9.9379  253.053   9.9379  ?   ?   159.053   3.1241  ?   ?       ?      ? 
1 1 1    1   18    8 o  215.713   2.0476  461.987   6.1987  518.132   13.701  415.598   11.320  227.590   3.0100  203.835   2.7768 23.75461 4.095253 
1 1 1    1   18    9 f  253.830   2.3867  644.384   8.5605  635.977   16.663  653.266   17.606  252.131   3.3043  255.530   3.4449 -3.399292 4.773484 
1 1 1    1   18   10 o  350.179   2.9938  1221.48   14.737  1321.97   32.102  1136.20   27.242  363.417   4.4167  336.942   4.0426 26.47531 5.987512 
1 1 1    1   18   11 o  320.208   2.7662  1026.04   12.524  1042.95   25.427  1009.62   24.680  322.806   3.9384  317.609   3.8853 5.196381 5.532365 
1 1 1    1   18   12 o   88.196   1.0849   77.306   1.3444   85.939   2.9460   70.060   2.4730   92.696   1.5891   83.696   1.4773 8.999863 2.169739 
1 1 1    1   18   13 o  170.091   1.6944  289.439   4.0733  289.431   8.3190  289.447   7.9810  170.087   2.4455  170.095   2.3461 -0.7659912E-02 3.388873 
1 1 1    1   18   14 o  148.127   1.5117  216.064   3.0872  246.626   7.3605  193.984   5.3176  157.001   2.3441  139.253   1.9093 17.74748 3.023308 
1 1 1    1   18   15 o  478.335   4.0337  2297.43   27.258  2337.54   53.480  2255.74   55.594  482.644   5.5404  474.025   5.8640 8.619415 8.067367 
1 1 1    1   18   16 o  255.933   2.3326  655.912   8.4426  654.898   16.887  656.925   16.884  255.735   3.3016  256.131   3.2959 -0.3961639 4.665156 
1 1 1    1   18   17 o   47.308   1.1465   22.947   0.7306   26.047   1.3056   19.006   1.6589   51.031   1.2792   43.585   1.9030 7.445534 2.293014 
1 1 1    1   18   18 o  219.018   2.1502  477.576   6.6182  436.651   12.193  526.162   14.475  208.827   2.9193  229.210   3.1576 -20.38223 4.300380 
1 1 1    1   18   19 o  188.279   2.0437  354.194   5.4157  342.657   10.156  367.374   11.603  185.012   2.7447  191.546   3.0288 -6.534592 4.087382 
1 1 1    1   18   20 o   90.149   1.6664   81.307   3.0044   81.307   3.0044  ?   ?    90.149   1.6664  ?   ?       ?      ? 
1 1 1    1   18   21 o  110.818   1.7450  122.877   3.8676  122.877   3.8676  ?   ?   110.818   1.7450  ?   ?       ?      ? 
1 1 1    1   18   22 f   62.501   1.1598   39.078   1.0220   43.880   2.1105   34.569   1.9814   66.224   1.5934   58.777   1.6855 7.446587 2.319502 
1 1 1    1   18   23 o   75.576   1.1730   56.786   1.2432   52.255   2.2671   62.288   2.7525   72.263   1.5687   78.890   1.7445 -6.626717 2.346083 
1 1 1    1   18   24 o  104.204   2.6429  108.856   5.5081  108.856   5.5081  ?   ?   104.204   2.6429  ?   ?       ?      ? 
1 1 1    1   18   25 o   58.482   1.1318   33.441   0.9159   26.920   1.5790   42.449   2.1811   51.855   1.5225   65.108   1.6750 -13.25310 2.263557 
1 1 1    1   18   26 o  165.573   1.8005  274.966   4.2122  290.869   8.6968  260.029   8.1684  170.208   2.5548  160.937   2.5378 9.271820 3.600988 
1 1 1    1   18   27 f  114.071   1.4653  130.076   2.3442  124.579   4.3100  136.630   5.1395  111.461   1.9334  116.680   2.2024 -5.219048 2.930616 
1 1 1    1   18   28 o  119.592   1.4381  142.553   2.4020  132.916   4.3223  154.607   5.4067  115.107   1.8775  124.077   2.1788 -8.969849 2.876127 
1 1 1    1   18   29 o   41.332   1.4611   17.815   0.8092   22.601   1.5329   12.463   1.7142   47.473   1.6145   35.190   2.4356 12.28300 2.922115 
1 1 1    1   18   30 o   91.891   1.4033   85.251   1.8096   92.464   3.4990   77.525   3.7478   95.970   1.8230   87.812   2.1340 8.157806 2.806649 
1 1 1    1   18   31 o   40.732   1.5307   16.704   0.8817   16.914   1.7603   16.494   1.7664   40.991   2.1471   40.473   2.1822 0.5175819 3.061392 
1 1 1    1   18   32 o   15.336   2.8663   2.2157   0.7207   0.3133   1.2872   4.6356   1.6374   9.7780   4.0438   20.894   4.0632 -11.11637 5.732537 
1 1 1    1   18   33 o   50.918   1.7163   26.193   1.2177   25.538   2.1995   27.006   2.7279   50.268   2.1878   51.568   2.6450 -1.299801 3.432589 
1 1 1    1   18   34 f   19.368   3.4034   4.1459   0.9295   3.8031   1.9323   4.4636   1.7910   18.539   5.0679   20.197   4.5440 -1.657322 6.806739 
1 1 1    1   18   35 f   33.840   2.0964   11.105   0.9526   7.6831   1.5329   16.721   2.5160   27.390   2.7983   40.291   3.1223 -12.90066 4.192774 
1 1 1    1   18   36 o   13.776   3.1629   1.9341   0.7451   2.6972   1.3548   1.0015   1.6558   15.655   4.2276   11.897   4.7058 3.757430 6.325873 
1 1 1    1   18   37 o   37.466   1.8179   14.089   0.8925   12.905   1.4254   16.070   2.3869   35.618   2.0010   39.314   3.0358 -3.695599 3.635884 
1 1 1    1   18   38 o   21.429   3.2081   5.1868   0.9399   5.2316   1.9630   5.1456   1.8033   21.429   4.7082   21.429   4.3590 -0.4272461E-03 6.416184 
1 1 1    1   18   39 o   18.247   3.5079   3.8490   0.9916   1.9384   1.8493   6.0580   2.1381   13.712   5.0803   22.782   4.8384 -9.070309 7.015723 
1 1 1    1   18   40 f   13.416   3.4965   1.7492   0.9188   0.5745   1.7541   3.0413   1.9292   10.954   4.6350   15.879   5.2364 -4.925390 6.993060 
1 1 1    1   18   41 o   33.893   2.3137   12.410   1.1055   12.463   2.1228   12.352   2.3071   34.088   3.1137   33.699   3.4231 0.3886261 4.627345 
1 1 1    1   18   42 o   34.784   2.1383   13.174   1.0240   14.656   1.9046   11.449   2.2149   37.281   2.5544   32.287   3.4300 4.993874 4.276695 
1 1 1    1   19    0 o  351.361   2.9942  1234.67   14.868  1257.88   30.548  1212.67   28.966  354.573   4.3077  348.148   4.1600 6.424591 5.988480 
1 1 1    1   19    1 o  122.349   2.0100  147.338   3.2970  137.490   5.4405  162.484   8.3681  117.247   2.3201  127.450   3.2829 -10.20248 4.019993 
1 1 1    1   19    2 o  457.169   4.6147  2099.94   28.791  2141.54   50.252  2044.13   67.418  462.575   5.4317  451.764   7.4616 10.81094 9.229303 
1 1 1    1   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    5 o  192.500   3.5555  370.704   13.689  370.704   13.689  ?   ?   192.500   3.5555  ?   ?       ?      ? 
1 1 1    1   19    6 o   93.744   1.0855   87.807   1.4350   77.946   2.7679   98.424   2.9798   88.283   1.5676   99.205   1.5019 -10.92170 2.170934 
1 1 1    1   19    7 o  120.574   1.3691  142.809   2.2919  171.371   5.3729  121.562   3.9967  130.899   2.0523  110.249   1.8126 20.65034 2.738140 
1 1 1    1   19    8 o  189.154   1.8246  357.828   4.8760  355.427   9.4863  360.367   10.033  188.503   2.5162  189.806   2.6430 -1.302826 3.649230 
1 1 1    1   19    9 o  438.656   3.6987  1924.96   22.924  2009.57   47.410  1845.75   44.387  447.972   5.2916  429.339   5.1693 18.63293 7.397479 
1 1 1    1   19   10 o  346.708   2.9470  1200.53   14.400  1259.88   30.643  1147.91   27.166  354.761   4.3188  338.654   4.0108 16.10690 5.893995 
1 1 1    1   19   11 o  116.232   1.3658  135.128   2.2447  131.282   4.4544  139.036   4.5251  114.564   1.9441  117.900   1.9190 -3.335022 2.731671 
1 1 1    1   19   12 o  160.997   1.6530  257.225   3.7318  289.078   8.2913  231.156   6.7860  169.985   2.4388  152.010   2.2321 17.97546 3.306092 
1 1 1    1   19   13 o  190.458   1.8189  358.927   4.8393  410.772   10.989  318.127   8.6477  202.605   2.7118  178.312   2.4249 24.29324 3.637849 
1 1 1    1   19   14 o  192.027   1.9333  368.990   5.2482  385.530   10.651  352.923   10.346  196.269   2.7133  187.784   2.7549 8.485428 3.866684 
1 1 1    1   19   15 o  194.265   1.9156  377.576   5.2576  383.253   10.841  372.231   10.208  195.678   2.7701  192.851   2.6467 2.826584 3.831249 
1 1 1    1   19   16 o  261.773   2.4593  686.398   9.1035  690.219   18.097  682.530   18.318  262.510   3.4469  261.036   3.5088 1.473877 4.918625 
1 1 1    1   19   17 o  115.474   1.3881  132.414   2.2347  123.482   3.9967  143.742   5.0688  111.096   1.7987  119.853   2.1146 -8.756821 2.776151 
1 1 1    1   19   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19   19 o  143.284   3.1849  205.618   9.1269  205.618   9.1269  ?   ?   143.284   3.1849  ?   ?       ?      ? 
1 1 1    1   19   20 o   42.394   1.2956   18.026   0.7564   18.306   1.3425   17.664   1.7326   42.776   1.5692   42.012   2.0620 0.7637177 2.591195 
1 1 1    1   19   21 o   27.922   1.7042   8.1041   0.6363   9.9748   1.1766   5.9013   1.3855   31.572   1.8633   24.273   2.8540 7.299055 3.408374 
1 1 1    1   19   22 o   63.083   1.2358   40.375   1.0764   51.539   2.1934   29.617   2.1135   71.770   1.5281   54.397   1.9427 17.37358 2.471667 
1 1 1    1   19   23 f  113.413   1.5366  129.601   2.4182  136.437   4.4329  121.396   5.3207  116.743   1.8986  110.084   2.4167 6.659500 3.073246 
1 1 1    1   19   24 o   53.997   1.2125   29.102   0.9233   26.413   1.7480   32.112   1.9569   51.362   1.7016   56.631   1.7277 -5.269173 2.424974 
1 1 1    1   19   25 o   88.228   1.3304   76.779   1.6179   69.092   2.7863   87.423   3.8584   83.060   1.6773   93.396   2.0656 -10.33522 2.660844 
1 1 1    1   19   26 o  104.397   1.4353  109.111   2.0978  107.077   3.8554  111.538   4.6019  103.354   1.8651  105.439   2.1822 -2.084244 2.870683 
1 1 1    1   19   27 o   70.333   1.3224   50.071   1.2907   54.457   2.4023   44.977   2.7894   73.717   1.6294   66.949   2.0832 6.768135 2.644765 
1 1 1    1   19   28 o   84.265   1.3400   71.284   1.5843   71.750   2.9614   70.748   3.4068   84.582   1.7506   83.947   2.0292 0.6343460 2.679950 
1 1 1    1   19   29 o   74.356   1.2651   55.622   1.3256   50.304   2.6542   60.927   2.6481   70.784   1.8749   77.928   1.6990 -7.143951 2.530194 
1 1 1    1   19   30 o   33.548   1.5329   11.322   0.7272   11.213   1.4408   11.434   1.4684   33.385   2.1578   33.711   2.1779 -0.3257790 3.065855 
1 1 1    1   19   31 o   45.739   1.4414   21.032   0.9306   20.463   1.7848   21.651   1.9446   45.102   1.9787   46.376   2.0965 -1.274864 2.882800 
1 1 1    1   19   32 o   43.204   1.6354   19.047   0.9785   24.210   2.0122   14.159   1.9046   49.009   2.0529   37.399   2.5464 11.60966 3.270833 
1 1 1    1   19   33 o   40.166   1.5729   16.374   0.8890   17.732   1.7449   14.964   1.8125   41.897   2.0823   38.434   2.3579 3.463001 3.145750 
1 1 1    1   19   34 o   10.900   3.1047   0.4048   0.7766   1.2841   1.2902  -0.9247   1.9507   11.850   4.2601   9.9489   4.5174 1.901424 6.209322 
1 1 1    1   19   35 o   30.450   1.9884   9.5074   0.8540   9.4648   1.6374   9.5539   1.7848   30.411   2.6921   30.490   2.9269 -0.7929230E-01 3.976717 
1 1 1    1   19   36 o   64.878   1.4550   42.703   1.3329   39.346   2.5682   46.326   2.7709   62.228   2.0635   67.528   2.0517 -5.300167 2.909936 
1 1 1    1   19   37 o   29.994   2.4479   9.4339   1.0321   8.7275   1.9077   10.267   2.2487   28.844   3.3070   31.145   3.6101 -2.300793 4.895812 
1 1 1    1   19   38 o   10.044   3.1113  -0.0275   0.8058   0.1659   1.3179  -0.3318   2.0736   9.3587   3.9909   10.729   4.7742 -1.370269 6.222616 
1 1 1    1   19   39 o   12.693   3.6941   0.7923   1.1061   1.8831   1.7142  -1.1919   3.1181   13.429   4.9021   11.956   5.5275 1.472960 7.388122 
1 1 1    1   19   40 o   19.579   3.1512   4.5251   0.8577   3.7355   1.6927   5.3361   1.7388   17.636   4.7088   21.522   4.1889 -3.885935 6.302419 
1 1 1    1   19   41 o   15.152   3.6647   2.7413   0.9832   3.4560   1.7603   1.8371   2.2272   16.753   4.9284   13.552   5.4249 3.201537 7.329319 
1 1 1    1   19   42 o   10.770   3.5650  -2.4211   1.4504   0.4393   2.1381  -8.4541   4.5097   11.271   4.9465   10.270   5.1350 1.000428 7.129968 
1 1 1    1   20    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   20    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   20    2 o  588.890   5.7505  3499.71   46.607  3671.84   83.650  3283.14  105.247  605.521   6.9073  572.258   9.1957 33.26392 11.50098 
1 1 1    1   20    3 o  333.215   3.2655  1122.95   14.120  1162.31   23.083  1060.94   36.363  340.866   3.3859  325.563   5.5847 15.30368 6.530936 
1 1 1    1   20    4 o   58.995   1.1309   35.568   0.8478   37.813   1.3701   31.924   2.2241   61.491   1.1141   56.498   1.9683 4.993271 2.261738 
1 1 1    1   20    5 o  204.262   2.3623  421.619   6.6628  454.984   12.193  381.419   14.690  213.273   2.8585  195.251   3.7619 18.02193 4.724701 
1 1 1    1   20    6 o  250.220   3.2191  626.356   16.110  626.356   16.110  ?   ?   250.220   3.2191  ?   ?       ?      ? 
1 1 1    1   20    7 o  201.780   1.8949  407.024   5.4023  434.067   11.093  381.352   10.531  208.310   2.6626  195.251   2.6967 13.05923 3.789717 
1 1 1    1   20    8 o  343.273   2.9204  1177.95   14.146  1142.61   27.027  1216.76   29.682  337.887   3.9995  348.659   4.2565 -10.77209 5.840719 
1 1 1    1   20    9 o  275.509   2.4182  758.918   9.3949  745.214   17.904  774.048   19.768  272.902   3.2802  278.117   3.5540 -5.214539 4.836373 
1 1 1    1   20   10 o  214.033   2.0221  458.466   6.1179  474.995   12.254  441.987   12.217  217.889   2.8120  210.178   2.9064 7.710739 4.044108 
1 1 1    1   20   11 o  107.098   1.2469  114.712   1.8879  115.602   3.8431  113.851   3.7110  107.506   1.7874  106.689   1.7392 0.8166275 2.493866 
1 1 1    1   20   12 o  111.274   1.2198  123.184   1.9052  114.610   3.4959  133.454   4.1871  107.043   1.6330  115.505   1.8125 -8.461761 2.439639 
1 1 1    1   20   13 o   78.679   1.0643   62.289   1.1701   66.718   2.2088   57.299   2.4883   81.673   1.3522   75.685   1.6439 5.987823 2.128556 
1 1 1    1   20   14 o  199.818   1.9580  396.604   5.4864  442.448   12.174  358.997   9.9871  210.241   2.8953  189.395   2.6366 20.84605 3.915927 
1 1 1    1   20   15 f   40.156   1.1427   16.123   0.6486   15.428   1.2687   16.850   1.3271   39.271   1.6153   41.042   1.6168 -1.770378 2.285458 
1 1 1    1   20   16 o  263.657   2.4626  695.382   9.1517  676.033   17.341  717.004   19.378  259.798   3.3375  267.517   3.6219 -7.718689 4.925106 
1 1 1    1   20   17 o  150.232   1.6091  224.595   3.3911  208.871   6.2054  243.542   7.4772  144.474   2.1476  155.991   2.3967 -11.51723 3.218121 
1 1 1    1   20   18 o   97.900   1.5333   96.240   2.1092  101.892   4.0520   90.105   4.3991  100.913   2.0077   94.887   2.3181 6.025345 3.066612 
1 1 1    1   20   19 o  103.437   1.4297  107.192   2.0800  109.240   3.9506  104.915   4.3930  104.486   1.8905  102.387   2.1453 2.098526 2.859389 
1 1 1    1   20   20 o   63.268   1.0936   40.114   0.9679   49.241   2.0306   31.801   1.8493   70.158   1.4472   56.378   1.6401 13.77977 2.187297 
1 1 1    1   20   21 o   69.360   1.1350   47.947   1.1084   55.007   2.3654   41.721   2.0859   74.146   1.5951   64.573   1.6151 9.572975 2.270034 
1 1 1    1   20   22 o   53.415   1.3023   28.707   0.9750   30.923   1.8678   26.287   2.0398   55.587   1.6800   51.243   1.9903 4.343529 2.604593 
1 1 1    1   20   23 o  120.489   1.6197  145.435   2.7329  145.407   5.0565  145.468   5.9474  120.493   2.0983  120.484   2.4681 0.9590149E-02 3.239495 
1 1 1    1   20   24 o   41.756   1.4008   17.512   0.8241   19.286   1.6497   15.741   1.6466   43.879   1.8798   39.634   2.0772 4.244816 2.801533 
1 1 1    1   20   25 o   28.066   1.8215   7.6073   0.6983   5.6218   1.1643   10.583   1.7449   23.669   2.4596   32.463   2.6875 -8.794806 3.643070 
1 1 1    1   20   26 o   52.411   1.3367   27.710   0.9778   33.810   2.0060   21.909   1.9077   58.084   1.7268   46.737   2.0409 11.34687 2.673405 
1 1 1    1   20   27 o  129.010   1.6491  167.146   2.9956  165.783   5.6709  168.671   6.3498  128.485   2.2068  129.536   2.4510 -1.050446 3.298102 
1 1 1    1   20   28 o   57.366   1.3463   32.786   1.0848   28.901   1.9907   37.438   2.3839   53.665   1.8547   61.067   1.9518 -7.402294 2.692504 
1 1 1    1   20   29 o   63.282   1.2939   40.278   1.1481   48.141   2.3839   32.972   2.2149   69.266   1.7208   57.299   1.9328 11.96798 2.587815 
1 1 1    1   20   30 o   41.456   1.6676   17.317   0.9412   17.311   1.6251   17.326   2.2364   41.496   1.9581   41.416   2.7000 0.8029175E-01 3.335284 
1 1 1    1   20   31 o   15.602   3.0210   2.5016   0.6890   1.6466   1.2134   3.6250   1.5944   12.813   4.1521   18.392   4.3892 -5.579287 6.041965 
1 1 1    1   20   32 o   51.585   1.5648   26.975   1.1351   30.201   2.2671   23.740   2.2733   54.717   2.0717   48.453   2.3458 6.263275 3.129681 
1 1 1    1   20   33 o   31.604   2.3084   10.878   0.9265   13.397   1.6159   7.4926   2.1719   36.379   2.2209   26.830   4.0475 9.548834 4.616803 
1 1 1    1   20   34 o   12.628   3.4557   1.2067   0.8445   0.9339   1.4162   1.6097   2.0920   11.298   4.3811   13.959   5.3453 -2.661115 6.911365 
1 1 1    1   20   35 o   39.853   1.7588   16.053   0.9822   18.748   2.1934   13.867   1.7787   42.828   2.5607   36.878   2.4116 5.949783 3.517534 
1 1 1    1   20   36 o   25.910   2.2957   7.0088   0.8117   7.0717   1.4162   6.9243   1.9016   26.209   2.7017   25.611   3.7125 0.5984421 4.591469 
1 1 1    1   20   37 o   13.584   3.5672   1.2115   1.0444   2.7955   1.6189  -1.6681   2.9430   15.716   4.7501   11.452   5.3233 4.264073 7.134470 
1 1 1    1   20   38 o   8.9240   3.0826  -3.2314   1.1499  -3.5942   1.9446  -2.7064   2.8140   7.5249   3.7067   10.323   4.9266 -2.798178 6.165291 
1 1 1    1   20   39 o   16.868   3.5634   3.3873   0.9141   3.2809   1.7848   3.4990   1.8739   16.629   4.9798   17.108   5.0984 -0.4788456 7.126859 
1 1 1    1   20   40 o   12.930   3.7823   1.1646   1.0661   1.6773   1.5729   0.0860   3.3085   12.705   4.6896   13.156   5.9355 -0.4512138 7.564569 
1 1 1    1   20   41 o   22.683   2.7418   5.6097   0.8222   2.9768   1.3732   9.5386   2.0490   15.861   4.2441   29.506   3.4722 -13.64509 5.483535 
1 1 1    1   21    0 o  300.363   2.5473  900.939   10.800  854.888   20.622  951.573   22.674  292.323   3.5273  308.405   3.6761 -16.08200 5.094664 
1 1 1    1   21    1 o  180.127   2.0322  322.031   4.5844  315.728   7.1055  333.493   12.921  177.675   1.9996  182.578   3.5384 -4.903427 4.064338 
1 1 1    1   21    2 o  267.933   2.6323  722.451   9.2465  737.387   15.219  699.328   23.562  271.511   2.8026  264.355   4.4566 7.155975 5.264540 
1 1 1    1   21    3 o  471.119   4.3737  2244.59   26.767  2317.56   43.776  2129.76   68.893  481.225   4.5484  461.013   7.4719 20.21219 8.747385 
1 1 1    1   21    4 o  362.017   3.5527  1290.90   15.895  1242.53   24.226  1383.18   46.221  352.412   3.4371  371.622   6.2188 -19.21002 7.105489 
1 1 1    1   21    5 o  204.454   2.1186  419.215   5.6295  422.596   9.1330  413.783   14.675  205.549   2.2216  203.358   3.6082 2.191040 4.237259 
1 1 1    1   21    6 o  321.579   3.2259  1033.17   13.267  1027.35   21.068  1043.06   35.832  320.438   3.2873  322.720   5.5515 -2.281372 6.451831 
1 1 1    1   21    7 o  366.775   3.0803  1345.05   15.949  1302.17   30.569  1391.83   33.347  360.681   4.2377  372.870   4.4716 -12.18896 6.160663 
1 1 1    1   21    8 o  259.817   2.2980  674.843   8.4367  708.897   17.418  642.856   16.361  266.167   3.2720  253.468   3.2275 12.69911 4.595998 
1 1 1    1   21    9 o   85.642   1.0951   73.454   1.3208   75.292   2.5313   71.449   2.7617   86.765   1.4587   84.520   1.6338 2.244835 2.190231 
1 1 1    1   21   10 o  153.665   1.6309  234.792   3.5036  220.431   6.3345  252.564   7.8397  148.444   2.1336  158.886   2.4671 -10.44246 3.261731 
1 1 1    1   21   11 o  522.927   4.2974  2743.75   31.780  2736.31   63.289  2751.25   63.833  522.220   6.0596  523.634   6.0952 -1.413574 8.594800 
1 1 1    1   21   12 o   51.623   1.0783   26.464   0.7758   34.148   1.7111   20.091   1.4193   58.430   1.4642   44.817   1.5834 13.61305 2.156655 
1 1 1    1   21   13 o  209.111   1.9537  437.099   5.7618  424.894   10.964  450.616   12.144  206.045   2.6606  212.176   2.8617 -6.131348 3.907414 
1 1 1    1   21   14 o  236.561   2.2656  560.076   7.5760  578.270   15.514  542.711   14.807  240.312   3.2278  232.811   3.1801 7.501175 4.531164 
1 1 1    1   21   15 o  102.571   1.2786  105.258   1.8547  105.876   3.7048  104.638   3.7140  102.873   1.8007  102.269   1.8158 0.6036072 2.557276 
1 1 1    1   21   16 f   71.807   1.1855   51.971   1.1911   60.011   2.3624   43.794   2.4023   77.453   1.5250   66.161   1.8155 11.29259 2.371021 
1 1 1    1   21   17 o  169.988   2.5228  289.219   8.5770  289.219   8.5770  ?   ?   169.988   2.5228  ?   ?       ?      ? 
1 1 1    1   21   18 o  158.618   1.7063  251.871   3.8261  261.448   7.6923  242.393   7.6124  161.621   2.3797  155.616   2.4459 6.005219 3.412559 
1 1 1    1   21   19 o  167.295   1.8670  280.098   4.4151  289.760   9.0409  270.876   8.6292  170.112   2.6573  164.478   2.6232 5.633713 3.733993 
1 1 1    1   21   20 o   59.720   1.2201   35.600   1.0100   34.950   1.8002   36.431   2.3009   59.105   1.5229   60.336   1.9068 -1.230999 2.440273 
1 1 1    1   21   21 o   34.178   1.4997   11.723   0.7178   14.174   1.4930   9.4525   1.3824   37.630   1.9838   30.726   2.2496 6.904570 2.999311 
1 1 1    1   21   22 o   86.494   1.2792   74.906   1.5496   91.337   3.2655   60.067   2.9491   95.528   1.7092   77.461   1.9036 18.06768 2.558347 
1 1 1    1   21   23 o   64.347   1.3597   41.761   1.2226   45.515   2.3286   37.610   2.5743   67.423   1.7268   61.271   2.1008 6.151688 2.719426 
1 1 1    1   21   24 o   78.144   1.3913   58.803   1.4546   49.253   2.3439   74.422   3.8339   70.130   1.6711   86.158   2.2249 -16.02792 2.782600 
1 1 1    1   21   25 f   78.748   1.2936   62.163   1.4389   66.794   2.9245   57.677   2.8324   81.640   1.7911   75.856   1.8669 5.783485 2.587193 
1 1 1    1   21   26 o   45.555   1.2187   20.913   0.7790   23.077   1.5206   18.641   1.5974   47.992   1.5843   43.118   1.8524 4.873905 2.437485 
1 1 1    1   21   27 o   55.065   1.3614   30.414   1.0401   30.324   1.8678   30.526   2.3470   54.994   1.6982   55.135   2.1284 -0.1417007 2.722846 
1 1 1    1   21   28 o   59.457   1.3462   35.090   1.1148   31.580   1.9753   39.638   2.5590   56.099   1.7605   62.814   2.0370 -6.714272 2.692331 
1 1 1    1   21   29 o   17.511   2.9099   3.2677   0.7141   2.6020   1.4500   3.9137   1.4070   15.722   4.4251   19.299   3.7799 -3.577654 5.819724 
1 1 1    1   21   30 o   24.211   1.9810   5.8996   0.6694   5.6218   1.2073   6.2454   1.5022   23.598   2.5581   24.825   3.0256 -1.227564 3.962046 
1 1 1    1   21   31 o   12.215   3.3551   1.0289   0.7945   0.7987   1.3210   1.3763   1.9937   10.875   4.2283   13.555   5.2102 -2.680086 6.710106 
1 1 1    1   21   32 o   11.373   3.4639  -0.0064   0.9911   0.4424   1.6681  -0.6636   2.4422   11.093   4.5965   11.653   5.1834 -0.5600662 6.927868 
1 1 1    1   21   33 o   19.906   2.7036   4.1392   0.7384   2.7587   1.3210   5.8890   1.6742   15.945   4.1156   23.868   3.5072 -7.923710 5.407292 
1 1 1    1   21   34 o   37.709   1.7776   14.564   0.9349   15.320   1.7418   13.689   2.0183   38.843   2.2421   36.575   2.7591 2.268250 3.555237 
1 1 1    1   21   35 f   15.848   3.3693   2.6022   0.9320   4.0765   1.5636   0.4270   2.3071   19.269   4.1750   12.427   5.2894 6.841926 6.738566 
1 1 1    1   21   36 o   46.138   1.6845   21.852   1.0951   19.885   2.1995   23.802   2.1811   44.011   2.4989   48.265   2.2595 -4.254021 3.368973 
1 1 1    1   21   37 o   21.527   2.9546   5.3233   0.8653   7.3820   1.6742   3.1212   1.7910   26.546   3.1534   16.507   4.9975 10.03912 5.909220 
1 1 1    1   21   38 o   31.295   2.3210   10.162   1.0060   8.1592   1.7388   12.912   2.3869   27.802   3.1270   34.788   3.4307 -6.985603 4.642013 
1 1 1    1   21   39 o   18.042   3.5794   3.8559   0.9797   5.6187   2.1627   2.3962   1.7910   21.590   5.0863   14.495   5.0378 7.095109 7.158868 
1 1 1    1   21   40 f   16.012   3.6235   3.0209   1.0135   4.1318   1.7234   1.4346   2.4607   18.629   4.6381   13.395   5.5685 5.233438 7.247072 
1 1 1    1   21   41 o   25.378   2.7830   7.2449   0.9975   7.3114   2.0582   7.1823   1.9354   25.407   4.0505   25.348   3.8176 0.5878830E-01 5.566026 
1 1 1    1   22    0 o  294.013   2.9956  848.894   10.806  813.001   16.349  918.865   31.872  285.081   2.8675  302.946   5.2603 -17.86517 5.991118 
1 1 1    1   22    1 o  439.384   4.2749  1906.07   23.347  1840.30   35.792  2029.46   67.151  428.823   4.1733  449.945   7.4621 -21.12210 8.549810 
1 1 1    1   22    2 o  296.607   3.0031  886.162   11.389  902.826   18.226  858.405   30.357  300.408   3.0336  292.807   5.1839 7.601013 6.006254 
1 1 1    1   22    3 o   63.315   1.1939   40.537   1.0239   42.873   1.7879   37.408   2.3962   65.474   1.3653   61.156   1.9590 4.318176 2.387892 
1 1 1    1   22    4 f  190.028   2.0113  361.430   4.8916  361.940   7.7906  360.569   13.145  190.227   2.0477  189.829   3.4624 0.3980255 4.022560 
1 1 1    1   22    5 o  314.676   3.1830  987.184   12.687  976.087   19.922  1006.64   34.932  312.338   3.1892  317.015   5.5095 -4.677307 6.365924 
1 1 1    1   22    6 o   62.701   1.2707   39.124   1.0483   38.428   1.7111   40.225   2.7064   61.987   1.3802   63.415   2.1339 -1.428017 2.541379 
1 1 1    1   22    7 o  138.289   1.4003  191.008   2.7347  205.455   5.6863  177.623   5.2685  143.320   1.9838  133.259   1.9768 10.06049 2.800538 
1 1 1    1   22    8 o  171.837   1.7327  295.382   4.2087  281.911   8.3098  309.206   8.5279  167.867   2.4751  175.807   2.4253 -7.940186 3.465323 
1 1 1    1   22    9 o  194.246   1.8577  376.311   5.0768  357.488   9.4618  398.103   10.955  189.027   2.5028  199.466   2.7460 -10.43900 3.715427 
1 1 1    1   22   10 o   56.798   0.9796   31.766   0.7759   39.030   1.7787   26.146   1.3763   62.468   1.4237   51.129   1.3459 11.33924 1.959146 
1 1 1    1   22   11 o  195.690   1.8274  383.133   5.0503  380.292   9.7812  386.165   10.442  194.945   2.5087  196.436   2.6578 -1.491531 3.654799 
1 1 1    1   22   12 o  189.172   1.8188  357.749   4.8572  347.176   9.3174  369.263   10.147  186.259   2.5012  192.085   2.6412 -5.825623 3.637589 
1 1 1    1   22   13 o  147.060   1.5834  215.038   3.2673  235.886   7.2100  197.760   5.9750  153.532   2.3480  140.587   2.1250 12.94542 3.166864 
1 1 1    1   22   14 o  155.402   1.7228  241.381   3.7773  233.976   7.2038  249.544   7.9411  152.904   2.3557  157.900   2.5146 -4.996765 3.445634 
1 1 1    1   22   15 o  105.461   1.3005  110.460   1.9268  127.764   4.2209   95.926   3.5451  113.003   1.8676   97.918   1.8102 15.08549 2.600945 
1 1 1    1   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   22   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   22   18 o  178.941   1.9211  320.383   4.8584  306.699   9.4525  334.854   9.9963  175.014   2.7005  182.868   2.7332 -7.853836 3.842285 
1 1 1    1   22   19 f   48.279   1.1409   22.692   0.7551   19.022   1.2718   28.057   1.8586   43.605   1.4583   52.953   1.7549 -9.347599 2.281773 
1 1 1    1   22   20 o  154.103   1.6569  237.806   3.6094  247.655   7.2683  228.090   7.1700  157.276   2.3107  150.930   2.3753 6.345612 3.313807 
1 1 1    1   22   21 o  119.176   1.4272  141.933   2.4014  151.290   5.0258  133.371   4.5988  122.929   2.0442  115.423   1.9921 7.505936 2.854353 
1 1 1    1   22   22 o   33.383   1.8457   11.780   0.7969   14.386   1.4039   8.3589   1.8432   37.906   1.8518   28.860   3.1933 9.046158 3.691419 
1 1 1    1   22   23 o  183.974   2.0607  340.002   5.3276  342.374   10.030  337.315   11.363  184.708   2.7151  183.240   3.1007 1.467850 4.121406 
1 1 1    1   22   24 o   72.648   1.2632   52.786   1.2944   50.808   2.4607   54.983   2.7310   71.218   1.7276   74.078   1.8433 -2.859421 2.526327 
1 1 1    1   22   25 o   66.279   1.1794   43.915   1.1032   40.858   2.1012   47.293   2.3224   63.858   1.6453   68.700   1.6903 -4.841869 2.358788 
1 1 1    1   22   26 o   77.250   1.3379   59.720   1.4584   55.996   2.7740   63.848   3.0751   74.721   1.8563   79.779   1.9272 -5.057899 2.675810 
1 1 1    1   22   27 o   89.373   1.3699   79.969   1.6826   78.686   2.9430   81.681   3.9291   88.583   1.6611   90.164   2.1789 -1.580856 2.739854 
1 1 1    1   22   28 o   28.037   2.0145   7.7634   0.7490   7.1332   1.2134   8.7798   1.9569   26.629   2.2784   29.446   3.3229 -2.816372 4.028953 
1 1 1    1   22   29 o   19.806   2.6358   4.2872   0.6769   5.2378   1.1796   3.0075   1.5882   22.784   2.5888   16.828   4.5922 5.955767 5.271624 
1 1 1    1   22   30 o   13.983   3.1851   1.8923   0.7424   1.0568   1.4316   2.7924   1.5421   11.752   4.4445   16.214   4.5635 -4.462293 6.370220 
1 1 1    1   22   31 o   18.740   3.1878   3.7938   0.8484   4.8906   1.7265   2.7341   1.6681   21.422   4.1787   16.058   4.8153 5.363550 6.375624 
1 1 1    1   22   32 o   57.209   1.3567   32.967   1.0908   38.910   2.2979   27.596   2.0767   62.128   1.8493   52.289   1.9857 9.838692 2.713492 
1 1 1    1   22   33 o   17.803   3.5694   3.4871   0.9310   3.5236   1.6620   3.4406   2.1166   17.907   4.6132   17.698   5.4480 0.2087593 7.138741 
1 1 1    1   22   34 o   12.521   3.1340   0.1525   0.7658  -1.9046   1.1766   3.9875   2.1934   6.2342   3.0218   18.808   5.4914 -12.57389 6.267905 
1 1 1    1   22   35 o   51.553   1.6959   27.039   1.2303   25.138   2.2886   29.248   2.6604   49.644   2.3050   53.463   2.4880 -3.818607 3.391700 
1 1 1    1   22   36 o   59.354   1.5787   35.868   1.3173   33.755   2.4422   38.342   2.8600   57.526   2.1227   61.182   2.3373 -3.656361 3.157355 
1 1 1    1   22   37 f   37.421   2.3402   14.805   1.2212   15.618   2.2825   13.870   2.6266   38.724   2.9471   36.119   3.6360 2.605179 4.680387 
1 1 1    1   22   38 o   17.579   3.6395   3.5518   1.1387   5.3944   1.7848   0.3041   3.1457   21.814   4.2424   13.344   5.9147 8.470085 7.278910 
1 1 1    1   22   39 o   12.847   3.4991   1.5587   0.8971   0.8479   1.6189   2.4422   2.0122   11.100   4.5552   14.595   5.3128 -3.494681 6.998244 
1 1 1    1   22   40 o   16.745   3.3818   3.4459   0.8890   4.3930   1.5852   2.2364   2.0244   19.390   4.2057   14.100   5.2971 5.290550 6.763694 
1 1 1    1   22   41 o   13.678   3.5729   1.8889   1.0124   0.2181   2.1811   3.3362   1.8893   11.127   4.9296   16.229   5.1732 -5.102365 7.145781 
1 1 1    1   23    0 o  165.997   1.8437  283.931   4.1181  333.149   7.4772  223.592   9.1668  182.503   2.0485  149.492   3.0660 33.01096 3.687383 
1 1 1    1   23    1 o  303.131   2.9679  928.836   11.556  956.580   18.653  883.660   30.373  309.210   3.0163  297.053   5.1124 12.15692 5.935835 
1 1 1    1   23    2 o   19.339   2.2203   4.2972   0.4593   5.1487   0.6973   2.6542   1.3455   22.689   1.5367   15.988   4.1663 6.700807 4.440663 
1 1 1    1   23    3 o  215.507   2.3845  463.661   6.9954  458.038   12.024  471.484   16.727  213.970   2.8097  217.045   3.8534 -3.074768 4.768939 
1 1 1    1   23    4 o  241.491   2.5213  590.545   7.7317  610.246   12.352  557.580   20.668  246.986   2.5007  235.997   4.3790 10.98898 5.042672 
1 1 1    1   23    5 o  165.907   1.8045  278.416   3.8561  287.969   6.2515  263.037   10.064  169.678   1.8422  162.135   3.1035 7.543335 3.609092 
1 1 1    1   23    6 o  276.037   2.8081  759.440   9.7462  750.845   15.200  774.798   27.163  273.945   2.7743  278.129   4.8831 -4.184113 5.616188 
1 1 1    1   23    7 o   45.147   1.1955   21.339   0.6716   24.008   1.0906   17.062   1.7480   48.995   1.1129   41.299   2.1162 7.696213 2.391026 
1 1 1    1   23    8 o  185.909   1.8321  345.823   4.8169  345.090   9.6614  346.552   9.6061  185.712   2.6012  186.106   2.5808 -0.3938751 3.664256 
1 1 1    1   23    9 o  155.187   1.5243  240.975   3.3444  243.800   6.6294  238.098   6.7492  156.106   2.1234  154.268   2.1875 1.838303 3.048564 
1 1 1    1   23   10 f  151.698   1.4897  228.529   3.1741  259.943   6.9796  202.328   5.8214  161.186   2.1651  142.209   2.0468 18.97676 2.979404 
1 1 1    1   23   11 o  219.199   2.1278  480.205   6.5727  465.325   12.426  496.914   13.953  215.609   2.8817  222.788   3.1315 -7.178818 4.255577 
1 1 1    1   23   12 o   89.660   1.1834   79.614   1.4828   71.488   2.6573   89.871   3.3546   84.538   1.5717   94.782   1.7697 -10.24403 2.366809 
1 1 1    1   23   13 o  234.690   2.3054  552.092   7.6315  564.206   14.770  539.142   15.790  237.372   3.1112  232.009   3.4029 5.362808 4.610773 
1 1 1    1   23   14 o  237.553   2.3258  565.151   7.8120  559.054   15.400  571.428   15.855  236.257   3.2592  238.850   3.3189 -2.593338 4.651608 
1 1 1    1   23   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   16 o  207.684   4.2563  432.448   17.679  432.448   17.679  ?   ?   207.684   4.2563  ?   ?       ?      ? 
1 1 1    1   23   17 o  121.961   1.4534  148.149   2.4945  136.243   4.6356  162.020   5.4006  116.684   1.9864  127.238   2.1222 -10.55423 2.906846 
1 1 1    1   23   18 o  188.007   2.9624   0.0000   0.0000  ?   ?   354.057   11.139  ?   ?   188.007   2.9624      ?      ? 
1 1 1    1   23   19 o   32.412   1.5863   10.393   0.6932   9.8458   1.1581   11.210   1.7265   31.367   1.8461   33.457   2.5801 -2.090740 3.172554 
1 1 1    1   23   20 f  108.291   1.3871  117.305   2.1215  114.800   4.0950  119.998   4.4022  107.095   1.9118  109.487   2.0104 -2.392174 2.774298 
1 1 1    1   23   21 o   98.896   1.4090   97.993   1.9622   99.238   3.7417   96.620   4.1257   99.564   1.8790   98.228   2.1000 1.335144 2.817983 
1 1 1    1   23   22 o   32.287   1.7542   10.728   0.7404   11.775   1.2503   9.2068   1.8155   34.290   1.8231   30.284   2.9975 4.006056 3.508420 
1 1 1    1   23   23 o  159.968   1.8549  255.837   4.1810  279.223   8.9549  235.355   7.8428  166.786   2.6845  153.151   2.5605 13.63525 3.709831 
1 1 1    1   23   24 o   59.070   1.8020   0.0000   0.0000  ?   ?    34.969   2.1289  ?   ?    59.070   1.8020      ?      ? 
1 1 1    1   23   25 o   12.816   2.6138   1.2460   0.6599   3.0536   1.1336  -1.2718   1.5790   17.099   3.4356   8.5320   3.9402 8.567220 5.227685 
1 1 1    1   23   26 o   28.667   1.9934   8.6725   0.7393   10.267   1.2810   6.4973   1.7480   31.983   2.0027   25.352   3.4474 6.630749 3.986868 
1 1 1    1   23   27 o   65.505   1.3974   43.742   1.2669   51.312   2.4422   35.583   2.6327   71.518   1.7074   59.492   2.2127 12.02591 2.794846 
1 1 1    1   23   28 o   21.892   2.5041   4.6798   0.7417   3.8031   1.2134   6.0580   1.9077   19.390   3.1291   24.393   3.9103 -5.003698 5.008160 
1 1 1    1   23   29 o   85.503   1.4666   73.509   1.7691   81.678   3.6587   65.861   3.4253   90.110   2.0301   80.895   2.1171 9.215195 2.933195 
1 1 1    1   23   30 o   33.202   1.9398   11.020   0.7889   10.687   1.1981   11.661   2.3101   32.596   1.8378   33.808   3.4166 -1.211304 3.879508 
1 1 1    1   23   31 o   46.067   1.5365   21.392   0.9466   21.212   1.5852   21.658   2.3501   45.912   1.7263   46.222   2.5422 -0.3101997 3.072902 
1 1 1    1   23   32 o   18.972   3.3376   3.9581   0.9008   4.7002   1.7910   3.2072   1.8125   20.794   4.4372   17.149   4.9870 3.645144 6.675211 
1 1 1    1   23   33 o   24.311   2.3350   5.8856   0.7485   5.1302   1.1919   7.1608   2.0122   22.420   2.6582   26.202   3.8397 -3.782034 4.670021 
1 1 1    1   23   34 o   43.786   1.6039   19.506   0.9887   22.352   2.0490   16.853   1.9108   46.899   2.1845   40.672   2.3490 6.226170 3.207786 
1 1 1    1   23   35 o   11.372   3.3935   0.4372   0.9360   0.5192   1.8493   0.3533   1.8954   11.444   4.7966   11.300   4.8015 0.1437607 6.786905 
1 1 1    1   23   36 f   13.373   3.6418   1.5029   0.9967   2.3286   2.0183   0.6973   1.9692   14.857   5.3294   11.890   4.9646 2.966472 7.283507 
1 1 1    1   23   37 o   40.522   1.7933   17.024   1.0184   20.177   2.0920   14.033   1.9845   44.277   2.3624   36.767   2.6988 7.510330 3.586684 
1 1 1    1   23   38 o   11.350   3.4225   0.5077   0.9690   0.6543   1.9692   0.3656   1.9077   11.625   4.9145   11.075   4.7647 0.5494509 6.845073 
1 1 1    1   23   39 o   23.949   3.3401   6.7811   1.0417   7.1209   1.7510   6.2822   2.5713   25.665   3.4114   22.232   5.7436 3.432459 6.680254 
1 1 1    1   23   40 o   12.028   3.4707   1.1004   0.9386   1.9661   2.0398   0.3625   1.7388   13.570   5.2588   10.487   4.5306 3.083138 6.941311 
1 1 1    1   23   41 o   12.138   3.4865   1.3329   0.9358   1.5790   1.6374   1.0045   2.1842   12.248   4.7189   12.027   5.1336 0.2212944 6.972952 
1 1 1    1   24    0 o  160.052   1.8118  259.906   3.7754  272.416   6.2239  240.617   9.5969  165.032   1.8857  155.072   3.0943 9.959946 3.623630 
1 1 1    1   24    1 o  112.202   1.4503  126.761   2.0283  128.858   3.1672  123.027   5.6402  113.509   1.3951  110.895   2.5430 2.613655 2.900594 
1 1 1    1   24    2 o  377.470   3.6198  1424.42   17.461  1416.31   27.706  1438.24   47.217  376.173   3.6827  378.766   6.2329 -2.593018 7.239583 
1 1 1    1   24    3 o  116.515   1.4624  139.204   2.2666  154.770   3.9352  118.060   5.3453  124.396   1.5817  108.633   2.4602 15.76290 2.924830 
1 1 1    1   24    4 o  254.809   2.5922  660.593   8.6210  698.615   14.303  602.907   21.701  264.245   2.7064  245.373   4.4220 18.87233 5.184449 
1 1 1    1   24    5 o   85.115   1.2144   71.642   1.2640   69.839   1.9169   75.132   3.7110   83.565   1.1470   86.664   2.1410 -3.098137 2.428888 
1 1 1    1   24    6 o  372.349   3.7548  1369.00   17.249  1321.52   26.278  1459.71   50.200  363.328   3.6163  381.371   6.5815 -18.04230 7.509528 
1 1 1    1   24    7 o  146.928   1.8259  215.585   3.2657  214.647   4.9674  217.387   9.5324  146.488   1.6955  147.368   3.2342 -0.8793030 3.651705 
1 1 1    1   24    8 o  116.345   1.2694  135.466   2.0874  140.120   4.1595  130.778   4.1902  118.353   1.7572  114.338   1.8324 4.015030 2.538795 
1 1 1    1   24    9 o  244.278   3.2678   0.0000   0.0000  ?   ?   597.433   15.965  ?   ?   244.278   3.2678      ?      ? 
1 1 1    1   24   10 o   65.196   1.0072   42.816   0.9183   46.989   1.7603   38.265   1.9200   68.542   1.2841   61.850   1.5521 6.692310 2.014448 
1 1 1    1   24   11 o  105.208   1.2042  109.791   1.7671  101.299   3.1580  120.579   4.0120  100.632   1.5691  109.785   1.8272 -9.153366 2.408486 
1 1 1    1   24   12 o   90.800   1.1804   82.317   1.4994   80.612   2.7464   84.366   3.3024   89.770   1.5297   91.831   1.7981 -2.060745 2.360728 
1 1 1    1   24   13 f  161.460   1.7049  260.589   3.8863  284.725   8.0671  238.154   7.4987  168.666   2.3914  154.255   2.4306 14.41179 3.409831 
1 1 1    1   24   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   24   15 o   65.407   1.8529   42.802   2.4238   42.802   2.4238  ?   ?    65.407   1.8529  ?   ?       ?      ? 
1 1 1    1   24   16 o   98.539   1.3084   96.931   1.8154   93.134   3.4068  101.262   3.8861   96.481   1.7656  100.598   1.9315 -4.117096 2.616841 
1 1 1    1   24   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   24   18 o   71.858   1.1733   51.754   1.1892   54.497   2.3347   48.906   2.4238   73.804   1.5817   69.912   1.7335 3.891853 2.346647 
1 1 1    1   24   19 o  168.760   2.6486  285.281   8.9395  285.281   8.9395  ?   ?   168.760   2.6486  ?   ?       ?      ? 
1 1 1    1   24   20 o   85.694   1.3390   73.509   1.6182   73.464   3.1027   73.559   3.3823   85.670   1.8108   85.718   1.9729 -0.4790497E-01 2.677966 
1 1 1    1   24   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   24   22 o   50.878   1.4023   26.752   0.9649   34.664   1.8862   18.466   1.9753   58.839   1.6028   42.916   2.3013 15.92336 2.804517 
1 1 1    1   24   23 o  110.788   1.4871  122.689   2.2941  119.461   4.1318  126.720   5.1579  109.182   1.8922  112.394   2.2945 -3.212280 2.974100 
1 1 1    1   24   24 o   98.058   1.3771   96.339   1.9084   92.102   3.7079  100.832   3.9322   95.840   1.9344  100.276   1.9607 -4.435997 2.754296 
1 1 1    1   24   25 o   48.962   1.2514   23.949   0.8632   25.949   1.8493   22.198   1.6189   50.868   1.8178   47.055   1.7203 3.812962 2.502710 
1 1 1    1   24   26 o   68.433   1.3952   46.385   1.2678   44.016   2.0736   50.113   3.2625   66.263   1.5647   70.603   2.3104 -4.339912 2.790372 
1 1 1    1   24   27 o   18.502   2.6841   3.4751   0.6960   1.7787   1.2227   5.7170   1.6159   13.251   4.1532   23.754   3.4013 -10.50315 5.368211 
1 1 1    1   24   28 o   34.166   1.8035   11.772   0.8706   12.552   1.7725   11.019   1.7111   35.283   2.5119   33.050   2.5887 2.233017 3.607087 
1 1 1    1   24   29 o   19.480   2.3514   3.8810   0.6305   3.2840   1.1551   4.5988   1.3885   17.687   3.3861   21.273   3.2637 -3.585588 4.702883 
1 1 1    1   24   30 o   54.439   1.4620   29.963   1.1084   30.784   2.0337   28.978   2.4361   55.308   1.8385   53.571   2.2737 1.736893 2.924006 
1 1 1    1   24   31 o   31.499   1.9421   9.9334   0.8400   6.7062   1.4807   14.165   1.9415   25.651   2.8862   37.347   2.5993 -11.69558 3.884119 
1 1 1    1   24   32 o   52.252   1.3533   27.716   0.9929   31.043   1.9661   24.321   2.0060   55.473   1.7721   49.030   2.0457 6.442501 2.706513 
1 1 1    1   24   33 o   47.427   1.5557   22.848   1.0411   23.221   2.0183   22.450   2.1504   47.857   2.1087   46.998   2.2877 0.8583069 3.111326 
1 1 1    1   24   34 o   17.798   3.4383   3.4393   0.8786   2.4515   1.5114   4.8107   2.0982   14.993   4.6014   20.603   5.1103 -5.610000 6.876641 
1 1 1    1   24   35 o   38.135   2.0295   15.127   1.0318   15.443   1.7418   14.669   2.5313   38.880   2.2400   37.390   3.3850 1.490314 4.059041 
1 1 1    1   24   36 o   37.656   1.9599   14.696   1.0434   14.515   2.0521   14.884   2.1228   37.435   2.7409   37.878   2.8021 -0.4428444 3.919718 
1 1 1    1   24   37 o   27.495   2.4429   8.0132   0.9294   5.7416   1.6927   10.780   2.0613   23.094   3.6648   31.897   3.2312 -8.803026 4.885883 
1 1 1    1   24   38 o   14.729   3.3495   1.9739   1.0058   4.4114   1.8340  -0.9861   2.2272   19.266   4.7771   10.192   4.6965 9.073995 6.699098 
1 1 1    1   24   39 o   12.243   3.2246   1.3402   0.7912   0.3072   1.5391   2.4330   1.6282   10.027   4.2955   14.460   4.8105 -4.432933 6.449224 
1 1 1    1   24   40 o   28.351   2.7692   9.1209   1.0564   11.704   2.2057   6.7461   2.0275   32.752   3.3673   23.950   4.3971 8.802069 5.538342 
1 1 1    1   25    0 o  307.363   3.1206  963.640   12.364  1020.30   20.241  874.718   31.768  319.298   3.1697  295.428   5.3765 23.86966 6.241296 
1 1 1    1   25    1 o   80.250   1.1694   63.900   1.1787   62.592   1.8309   66.263   3.3085   79.111   1.1572   81.389   2.0325 -2.278069 2.338870 
1 1 1    1   25    2 o  116.854   1.4338  138.203   2.1583  143.250   3.5021  130.096   5.6248  119.677   1.4631  114.032   2.4663 5.645073 2.867682 
1 1 1    1   25    3 o  167.898   1.8827  283.209   3.9673  286.181   6.2208  277.976   10.952  169.145   1.8389  166.651   3.2858 2.494232 3.765385 
1 1 1    1   25    4 o  184.421   2.0045  336.698   4.7119  326.590   7.4004  354.413   12.970  180.684   2.0479  188.158   3.4466 -7.474426 4.009067 
1 1 1    1   25    5 o   82.126   1.2309   68.051   1.2705   69.599   2.0029   65.366   3.4744   83.420   1.2005   80.831   2.1492 2.589195 2.461759 
1 1 1    1   25    6 f   88.117   1.2261   79.598   1.4215   87.306   2.4177   68.598   3.4499   93.430   1.2938   82.805   2.0831 10.62469 2.452229 
1 1 1    1   25    7 o  237.419   2.4431  566.434   7.5600  573.173   12.322  555.734   19.562  239.323   2.5743  235.515   4.1531 3.807419 4.886256 
1 1 1    1   25    8 o  363.288   3.5722  1322.50   16.314  1319.45   25.519  1327.91   45.229  362.983   3.5152  363.593   6.2197 -0.6104126 7.144341 
1 1 1    1   25    9 o   77.643   1.0824   60.208   1.1868   56.826   2.2794   63.882   2.4760   75.372   1.5121   79.915   1.5492 -4.542252 2.164811 
1 1 1    1   25   10 o   20.830   1.9341   4.6312   0.4812   1.4807   0.8448   8.8013   1.1182   11.999   3.3778   29.660   1.8850 -17.66093 3.868211 
1 1 1    1   25   11 f   81.127   1.1852   65.840   1.3591   68.905   2.7525   62.850   2.6849   82.993   1.6583   79.262   1.6937 3.730927 2.370341 
1 1 1    1   25   12 o   65.014   1.1278   42.162   1.0288   50.860   2.1965   34.499   1.9354   71.304   1.5402   58.724   1.6479 12.58001 2.255602 
1 1 1    1   25   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   25   14 o   76.523   1.6439   58.033   1.7014   55.385   2.8631   61.910   4.1933   74.402   1.9241   78.643   2.6660 -4.241730 3.287810 
1 1 1    1   25   15 o  140.878   1.7169  197.956   3.4094  215.728   7.2776  182.292   6.4143  146.803   2.4787  134.953   2.3765 11.84969 3.433894 
1 1 1    1   25   16 o  112.560   1.9855  126.791   4.4698  126.791   4.4698  ?   ?   112.560   1.9855  ?   ?       ?      ? 
1 1 1    1   25   17 o   18.573   2.0207   3.5755   0.5029   4.2578   0.9646   2.8324   1.0506   20.623   2.3386   16.523   3.2960 4.099989 4.041363 
1 1 1    1   25   18 o  139.742   2.6094  195.585   7.2929  195.585   7.2929  ?   ?   139.742   2.6094  ?   ?       ?      ? 
1 1 1    1   25   19 o   50.353   1.3659   25.363   0.9679   25.080   1.8248   25.682   2.0613   50.057   1.8227   50.648   2.0349 -0.5915947 2.731873 
1 1 1    1   25   20 o  171.113   2.7836  293.566   9.5263  293.566   9.5263  ?   ?   171.113   2.7836  ?   ?       ?      ? 
1 1 1    1   25   21 o   66.932   1.2249   45.031   1.1518   47.975   2.2180   41.850   2.3962   69.223   1.6020   64.640   1.8535 4.583031 2.449866 
1 1 1    1   25   22 o   59.494   1.2991   35.978   1.0647   46.522   2.1780   25.894   2.0828   68.160   1.5977   50.828   2.0489 17.33189 2.598198 
1 1 1    1   25   23 o   83.831   1.3942   70.583   1.6374   72.017   3.0566   68.929   3.5267   84.767   1.8030   82.894   2.1272 1.873421 2.788491 
1 1 1    1   25   24 o   58.708   1.2626   34.863   1.0350   40.397   2.0398   29.162   2.1012   63.494   1.6063   53.922   1.9484 9.572208 2.525178 
1 1 1    1   25   25 o   53.584   1.2404   29.216   0.9132   32.394   1.6742   25.402   2.0091   56.859   1.4723   50.308   1.9968 6.550846 2.480870 
1 1 1    1   25   26 o   54.160   1.2976   30.004   0.9607   34.047   1.7633   25.166   2.1105   58.276   1.5129   50.043   2.1086 8.233170 2.595230 
1 1 1    1   25   27 o   24.135   1.9011   6.0384   0.6050   6.7400   1.0414   5.0657   1.4438   25.900   2.0105   22.370   3.2271 3.529579 3.802160 
1 1 1    1   25   28 o   64.636   1.3518   41.550   1.1954   39.085   2.0459   45.014   2.8754   62.399   1.6394   66.873   2.1499 -4.474064 2.703651 
1 1 1    1   25   29 o   87.153   1.4245   76.329   1.7522   83.543   3.6680   69.731   3.3546   91.088   2.0134   83.218   2.0156 7.870110 2.848915 
1 1 1    1   25   30 o   72.265   1.6073   52.874   1.6177   53.769   2.9583   51.794   3.5697   73.019   2.0257   71.510   2.4959 1.508949 3.214508 
1 1 1    1   25   31 o   61.883   1.5184   38.827   1.3011   39.558   2.3439   37.915   2.9245   62.624   1.8714   61.142   2.3916 1.481323 3.036776 
1 1 1    1   25   32 o   43.674   1.5463   19.535   0.9304   21.077   1.6957   17.661   2.0613   45.686   1.8559   41.663   2.4738 4.022930 3.092560 
1 1 1    1   25   33 o   24.344   2.9179   6.2968   0.9534   5.9812   1.6620   6.7215   2.2364   23.983   3.4648   24.705   4.6958 -0.7214565 5.835701 
1 1 1    1   25   34 o   26.213   2.3334   7.1594   0.8634   6.5249   1.6835   7.8274   1.7725   25.000   3.3670   27.427   3.2314 -2.427465 4.666710 
1 1 1    1   25   35 o   22.916   2.6725   5.6136   0.8339   4.2179   1.5206   7.3083   1.8463   19.524   4.0317   26.307   3.5090 -6.783308 5.344909 
1 1 1    1   25   36 o   20.676   3.1557   4.7369   0.8764   3.9844   1.5114   5.7754   2.0859   18.881   4.1167   22.471   4.7840 -3.589787 6.311400 
1 1 1    1   25   37 o   29.207   2.7911   9.3833   1.1369   10.350   2.1811   8.3313   2.3747   31.048   3.5125   27.367   4.3385 3.680403 5.582168 
1 1 1    1   25   38 o   12.101   3.3585   1.2897   0.8457   0.7711   1.6251   1.8524   1.7633   10.976   4.5418   13.225   4.9486 -2.248829 6.716917 
1 1 1    1   25   39 o   14.673   3.4532   2.4025   0.9429   3.7509   1.6927   0.7066   2.1289   17.583   4.7152   11.763   5.0461 5.819896 6.906303 
1 1 1    1   25   40 o   19.746   3.3292   4.6988   0.8958   4.1564   1.5483   5.4436   2.1258   18.727   4.2330   20.766   5.1396 -2.039560 6.658350 
1 1 1    1   26    0 o  139.776   1.6695  197.720   2.8893  203.203   4.5035  187.905   8.0609  142.532   1.5798  137.020   2.9415 5.512238 3.338930 
1 1 1    1   26    1 o  273.539   2.8420  747.214   9.6448  741.835   14.887  757.109   27.390  272.265   2.7339  274.814   4.9834 -2.549774 5.684015 
1 1 1    1   26    2 o   83.344   1.4280   70.041   1.6404   74.001   2.9614   65.123   3.6772   86.011   1.7215   80.678   2.2789 5.333458 2.856084 
1 1 1    1   26    3 o  162.350   1.8539  262.625   3.8440  259.387   6.0826  268.185   10.445  161.025   1.8887  163.676   3.1907 -2.651031 3.707795 
1 1 1    1   26    4 o  115.290   1.4500  133.613   2.1076  135.309   3.3208  130.667   5.7692  116.310   1.4276  114.270   2.5244 2.039398 2.900078 
1 1 1    1   26    5 o  213.509   2.3379  452.985   6.3320  443.704   9.9287  469.324   17.480  210.577   2.3575  216.441   4.0380 -5.863876 4.675792 
1 1 1    1   26    6 o  110.254   1.4425  124.335   2.0631  133.727   3.4222  110.079   5.1947  115.626   1.4799  104.881   2.4765 10.74454 2.884960 
1 1 1    1   26    7 o  201.135   2.3456  403.076   5.8798  398.128   9.0962  412.121   16.629  199.469   2.2801  202.801   4.0998 -3.332748 4.691147 
1 1 1    1   26    8 o   88.442   1.3869   80.388   1.5947   88.071   2.6726   69.022   3.9537   93.834   1.4241   83.049   2.3803 10.78486 2.773813 
1 1 1    1   26    9 o   48.566   1.4115   23.483   0.7835   23.286   1.1397   23.916   2.5068   48.251   1.1810   48.882   2.5641 -0.6309509 2.823019 
1 1 1    1   26   10 o  184.790   1.9390  341.484   5.0602  330.292   9.7382  353.590   10.534  181.646   2.6806  187.934   2.8025 -6.288239 3.878101 
1 1 1    1   26   11 o  233.508   2.2471  546.253   7.4165  569.604   14.887  523.072   14.779  238.489   3.1211  228.528   3.2336 9.961029 4.494157 
1 1 1    1   26   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   26   13 o  147.890   1.8098  216.986   3.7265  200.641   6.6263  237.991   8.5156  141.593   2.3399  154.186   2.7615 -12.59315 3.619509 
1 1 1    1   26   14 f   78.687   1.2565   62.017   1.3958   64.546   2.7464   59.403   2.8385   80.321   1.7096   77.052   1.8420 3.269058 2.513080 
1 1 1    1   26   15 o   78.874   1.2932   62.245   1.4417   62.033   2.8262   62.466   2.9430   78.738   1.7947   79.010   1.8624 -0.2726212 2.586417 
1 1 1    1   26   16 o  120.761   1.5497  146.117   2.6408  150.294   5.1425  141.708   5.4282  122.542   2.0983  118.981   2.2811 3.561172 3.099407 
1 1 1    1   26   17 o   41.420   1.4046   17.551   0.7976   21.860   1.5606   13.047   1.6312   46.741   1.6694   36.100   2.2593 10.64072 2.809180 
1 1 1    1   26   18 o   76.965   2.0316   59.302   3.1273   59.302   3.1273  ?   ?    76.965   2.0316  ?   ?       ?      ? 
1 1 1    1   26   19 o   71.407   1.5162   50.329   1.5007   44.903   2.6173   57.621   3.5174   66.970   1.9541   75.844   2.3188 -8.874825 3.032436 
1 1 1    1   26   20 o   45.145   1.4305   21.329   0.8317   24.693   1.4162   16.543   2.0152   49.670   1.4256   40.619   2.4806 9.050877 2.861093 
1 1 1    1   26   21 o   97.648   1.4065   95.808   1.9312  100.464   3.7079   90.747   4.0305  100.143   1.8513   95.152   2.1179 4.991814 2.812981 
1 1 1    1   26   22 o   53.886   1.2866   28.734   0.9518   26.600   1.6343   31.709   2.2794   51.534   1.5856   56.237   2.0266 -4.702900 2.573220 
1 1 1    1   26   23 o   58.621   1.2717   34.729   1.0412   38.594   1.9999   30.533   2.1719   62.065   1.6111   55.178   1.9681 6.886677 2.543444 
1 1 1    1   26   24 o   61.936   1.2116   38.535   1.0522   39.527   1.9753   37.405   2.2518   62.803   1.5726   61.069   1.8436 1.734329 2.423252 
1 1 1    1   26   25 o   42.614   1.4303   18.239   0.8617   18.616   1.7142   17.858   1.7326   43.060   1.9904   42.168   2.0544 0.8921928 2.860507 
1 1 1    1   26   26 o   76.037   1.3962   58.047   1.4957   57.554   2.8416   58.595   3.1580   75.712   1.8766   76.361   2.0678 -0.6491470 2.792382 
1 1 1    1   26   27 o   36.644   1.8911   14.200   0.9031   17.108   1.5944   10.402   2.0828   41.260   1.9321   32.028   3.2515 9.231628 3.782261 
1 1 1    1   26   28 f   15.485   3.2745   2.4870   0.7798   2.9491   1.3117   1.8094   1.9231   16.646   3.9867   14.324   5.1958 2.322036 6.549056 
1 1 1    1   26   29 o   70.366   1.5194   49.902   1.5107   51.815   3.1181   48.104   2.9307   71.666   2.1754   69.067   2.1216 2.599174 3.038719 
1 1 1    1   26   30 o   16.148   3.1173   2.8187   0.7242   3.1857   1.1981   2.2579   1.8309   17.294   3.5844   15.001   5.1012 2.293066 6.234598 
1 1 1    1   26   31 o   22.942   2.7117   6.3864   0.7736   9.8181   1.4162   2.2548   1.7050   31.111   2.2760   14.773   4.9226 16.33857 5.423337 
1 1 1    1   26   32 o   15.303   3.4961   2.4933   0.8631   2.6481   1.7050   2.3347   1.7480   15.659   4.9037   14.948   4.9843 0.7115364 6.992118 
1 1 1    1   26   33 o   17.666   2.8873   3.5559   0.7300   4.7186   1.2411   1.8954   1.7725   21.409   2.8986   13.924   4.9944 7.484928 5.774614 
1 1 1    1   26   34 o   40.676   1.9901   17.074   1.1259   16.884   2.0337   17.311   2.5221   40.557   2.5072   40.794   3.0913 -0.2372055 3.980169 
1 1 1    1   26   35 o   62.994   1.7607   40.460   1.5476   36.529   2.7617   45.472   3.5205   59.674   2.3140   66.315   2.6544 -6.641678 3.521421 
1 1 1    1   26   36 o   28.808   2.4835   8.6456   0.9615   7.7046   1.5821   10.104   2.4515   27.138   2.9148   30.477   4.0218 -3.338411 4.967023 
1 1 1    1   26   37 o   26.994   2.4856   7.9104   0.9178   8.3958   1.6466   7.2991   2.0736   28.239   2.9155   25.750   4.0264 2.488880 4.971154 
1 1 1    1   26   38 o   14.526   3.5474   2.3421   0.8947   1.4254   1.6189   3.4744   1.9999   12.223   4.6960   16.830   5.3182 -4.606784 7.094710 
1 1 1    1   26   39 o   25.043   3.4450   7.6450   1.1825   9.5355   2.3347   5.7047   2.3962   29.080   4.0143   21.007   5.5996 8.072414 6.889926 
1 1 1    1   27    0 o  131.875   1.7733  175.068   3.2157  181.964   5.7385  166.278   7.3144  134.859   2.1276  128.890   2.8375 5.969284 3.546526 
1 1 1    1   27    1 o  190.357   2.1734  364.202   5.1705  367.887   8.0763  357.645   14.371  191.755   2.1059  188.960   3.8026 2.795822 4.346792 
1 1 1    1   27    2 o  255.608   2.5909  657.397   8.5554  666.940   13.821  641.891   22.456  258.146   2.6770  253.070   4.4368 5.075836 5.181810 
1 1 1    1   27    3 o  114.209   1.4909  134.780   2.1906  149.241   3.6465  113.022   5.4866  122.148   1.4926  106.271   2.5814 15.87778 2.981901 
1 1 1    1   27    4 o  197.249   2.1669  387.633   5.4561  382.341   8.6262  396.742   14.847  195.479   2.2064  199.019   3.7300 -3.540054 4.333767 
1 1 1    1   27    5 o  102.404   1.4450  101.848   1.7887   95.591   2.6604  114.687   5.4589   97.760   1.3607  107.049   2.5497 -9.289345 2.890079 
1 1 1    1   27    6 o  182.868   2.1103  333.384   4.8483  329.767   7.5571  339.858   13.526  181.544   2.0813  184.193   3.6717 -2.648514 4.220589 
1 1 1    1   27    7 o  119.981   1.6970  142.074   2.5103  137.524   3.8246  150.764   7.3052  117.250   1.6310  122.713   2.9765 -5.463341 3.394097 
1 1 1    1   27    8 o  198.293   2.3769  392.777   5.8051  390.340   8.9088  397.335   16.663  197.499   2.2554  199.087   4.1847 -1.587616 4.753816 
1 1 1    1   27    9 o   55.776   1.2486   31.061   0.8636   30.910   1.3332   31.337   2.4515   55.591   1.1992   55.960   2.1904 -0.3687553 2.497129 
1 1 1    1   27   10 o   85.162   1.1631   72.598   1.3992   77.233   2.8170   68.023   2.7802   87.865   1.6030   82.459   1.6858 5.406807 2.326287 
1 1 1    1   27   11 o   63.956   2.1567   40.931   2.7587   40.931   2.7587  ?   ?    63.956   2.1567  ?   ?       ?      ? 
1 1 1    1   27   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   27   13 o   30.474   1.5178   9.1419   0.6354   6.1839   1.1182   13.034   1.4715   24.857   2.2493   36.091   2.0386 -11.23378 3.035634 
1 1 1    1   27   14 o  164.661   1.8792  271.581   4.3708  290.682   8.8504  252.945   8.6354  170.388   2.5971  158.934   2.7167 11.45354 3.758367 
1 1 1    1   27   15 o  130.167   1.6745  169.130   3.0649  161.919   5.7047  177.503   6.6232  127.185   2.2427  133.150   2.4871 -5.965004 3.348945 
1 1 1    1   27   16 o   52.998   1.2491   27.864   0.9070   26.481   1.5606   29.783   2.1658   51.446   1.5167   54.550   1.9851 -3.103920 2.498202 
1 1 1    1   27   17 o   45.164   1.2175   20.416   0.7488   20.429   1.2933   20.398   1.7787   45.186   1.4311   45.142   1.9701 0.4470444E-01 2.435037 
1 1 1    1   27   18 o   49.047   1.2219   24.204   0.8406   26.272   1.6220   21.980   1.7449   51.236   1.5829   46.858   1.8619 4.378132 2.443785 
1 1 1    1   27   19 f   61.136   1.5351   37.411   1.8770   37.411   1.8770  ?   ?    61.136   1.5351  ?   ?       ?      ? 
1 1 1    1   27   20 o   76.913   1.7315   59.243   2.6634   59.243   2.6634  ?   ?    76.913   1.7315  ?   ?       ?      ? 
1 1 1    1   27   21 o   46.006   1.3226   20.991   0.8435   19.390   1.4807   23.111   1.9599   43.998   1.6827   48.015   2.0410 -4.016827 2.645182 
1 1 1    1   27   22 o   94.038   1.3828   88.406   1.8321  100.479   3.8799   77.605   3.4714  100.105   1.9379   87.971   1.9730 12.13361 2.765561 
1 1 1    1   27   23 o   42.865   1.3641   18.804   0.7769   20.432   1.3332   16.530   1.8616   45.161   1.4761   40.569   2.2944 4.591526 2.728196 
1 1 1    1   27   24 o   18.861   2.5451   3.6860   0.6439   3.7878   1.1305   3.5512   1.4961   19.384   2.9161   18.337   4.1720 1.046623 5.090117 
1 1 1    1   27   25 o   80.751   1.4224   65.464   1.6155   64.847   3.0382   66.165   3.4499   80.366   1.8902   81.136   2.1260 -0.7695923 2.844762 
1 1 1    1   27   26 o  113.356   1.5700  129.536   2.5034  134.486   4.7954  124.130   5.2378  115.669   2.0729  111.043   2.3584 4.626663 3.139919 
1 1 1    1   27   27 o   44.802   1.6335   20.293   1.0019   20.699   1.7603   19.756   2.3255   45.374   1.9397   44.229   2.6289 1.144970 3.267076 
1 1 1    1   27   28 o   30.920   1.9658   9.6528   0.8566   8.9242   1.6097   10.482   1.8309   29.687   2.7112   32.153   2.8472 -2.465885 3.931540 
1 1 1    1   27   29 o   22.985   2.4362   5.7035   0.7233   6.9704   1.3240   4.1779   1.5944   26.230   2.5239   19.739   4.1679 6.490705 4.872466 
1 1 1    1   27   30 o   46.769   1.6305   22.605   1.0473   27.550   2.0306   17.338   2.1627   52.246   1.9433   41.293   2.6187 10.95312 3.261011 
1 1 1    1   27   31 o   38.181   1.7461   14.604   0.9272   12.663   1.6282   17.172   2.1535   35.320   2.3049   41.041   2.6235 -5.721409 3.492195 
1 1 1    1   27   32 o   17.216   3.7748   3.2245   1.0076   2.5190   1.8155   4.1042   2.2641   15.388   5.0798   19.045   5.5851 -3.657393 7.549698 
1 1 1    1   27   33 o   34.764   2.1496   12.444   1.0082   12.137   1.7050   12.887   2.4668   34.442   2.4751   35.087   3.5153 -0.6452026 4.299274 
1 1 1    1   27   34 o   47.759   1.6385   23.347   1.1065   23.931   2.2426   22.779   2.1842   48.347   2.3192   47.171   2.3152 1.176132 3.277025 
1 1 1    1   27   35 o   12.171   3.3181   1.2393   0.8075   0.9093   1.5391   1.6036   1.6988   11.327   4.5189   13.015   4.8598 -1.687613 6.636127 
1 1 1    1   27   36 f   16.565   3.6536   3.2417   0.9592   2.7894   2.0736   3.6311   1.7848   15.587   5.4204   17.543   4.9005 -1.955431 7.307214 
1 1 1    1   27   37 o   10.173   3.2947  -0.8937   1.0897  -0.1905   2.0675  -1.6773   2.3040   10.627   4.7470   9.7185   4.5702 0.9089193 6.589440 
1 1 1    1   27   38 o   13.949   3.6744   2.0926   0.9332   1.6005   1.5698   2.8140   2.3009   12.487   4.6698   15.411   5.6742 -2.923550 7.348720 
1 1 1    1   27   39 o   10.970   3.2144   0.0064   0.9572  -2.5590   2.2241   1.9446   1.6804   8.7367   4.2195   13.204   4.8503 -4.466967 6.428757 
1 1 1    1   28    0 o  213.765   2.4121  458.787   6.6204  462.259   10.601  453.012   17.630  214.920   2.4664  212.611   4.1461 2.308853 4.824241 
1 1 1    1   28    1 o  128.723   1.7023  160.130   2.6918  147.723   4.0366  184.962   8.0794  121.520   1.6609  135.925   2.9720 -14.40461 3.404594 
1 1 1    1   28    2 o  160.869   1.8822  256.375   3.9078  248.420   6.2147  269.850   10.528  157.574   1.9720  164.163   3.2065 -6.589020 3.764334 
1 1 1    1   28    3 o  115.765   1.5264  136.395   2.3780  147.938   4.1533  120.932   5.5634  121.607   1.7077  109.923   2.5306 11.68340 3.052873 
1 1 1    1   28    4 o  221.671   2.4922  491.094   7.1447  487.673   11.474  496.739   18.936  220.734   2.5990  222.608   4.2532 -1.873978 4.984425 
1 1 1    1   28    5 o  104.751   1.4762  109.806   2.0028  109.845   3.2287  109.741   5.2746  104.790   1.5405  104.712   2.5186 0.7837677E-01 2.952425 
1 1 1    1   28    6 f   96.673   1.4164   94.407   1.7792   97.398   2.9092   89.699   4.5803   98.675   1.4741   94.670   2.4191 4.004684 2.832861 
1 1 1    1   28    7 o  178.202   2.2312  307.685   4.8879  284.977   7.3421  352.911   14.623  168.754   2.1754  187.649   3.8963 -18.89563 4.462435 
1 1 1    1   28    8 o  103.824   1.5903  109.081   2.0913  112.444   3.3300  103.403   5.6218  106.020   1.5705  101.629   2.7658 4.391273 3.180601 
1 1 1    1   28    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   28   10 o  230.337   2.8462  529.385   8.0559  523.954   12.325  539.633   23.258  228.784   2.6936  231.890   5.0149 -3.106400 5.692493 
1 1 1    1   28   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   28   12 o   60.377   1.1455   36.451   0.9711   36.200   1.8125   36.741   2.0920   60.155   1.5065   60.599   1.7261 -0.4438744 2.291085 
1 1 1    1   28   13 o   63.429   1.1698   40.486   1.0402   44.329   2.0122   36.372   2.1535   66.566   1.5114   60.292   1.7859 6.274139 2.339594 
1 1 1    1   28   14 o   57.914   1.2177   33.486   0.9871   32.683   1.8094   34.449   2.1719   57.155   1.5829   58.674   1.8508 -1.518898 2.435387 
1 1 1    1   28   15 o  105.294   1.4279  111.187   2.1108  114.318   3.9875  107.664   4.4851  106.879   1.8654  103.708   2.1624 3.170670 2.855798 
1 1 1    1   28   16 o   41.300   1.1637   17.085   0.6740   17.286   1.2595   16.853   1.4500   41.564   1.5151   41.036   1.7667 0.5284042 2.327438 
1 1 1    1   28   17 o  133.946   1.7307  179.806   3.2763  187.678   6.5649  171.964   6.5403  136.878   2.3981  131.014   2.4960 5.864639 3.461339 
1 1 1    1   28   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   28   19 o   52.037   1.2888   26.935   0.9368   25.138   1.6865   29.181   2.1074   50.104   1.6830   53.970   1.9524 -3.866066 2.577665 
1 1 1    1   28   20 o   58.759   1.3488   34.849   1.1094   39.540   2.1780   29.980   2.2610   62.828   1.7333   54.689   2.0671 8.139362 2.697683 
1 1 1    1   28   21 f   62.259   1.3202   39.194   1.1370   41.960   2.0828   35.869   2.5037   64.719   1.6091   59.799   2.0934 4.919296 2.640388 
1 1 1    1   28   22 o   32.796   1.5961   11.285   0.6902   13.818   1.2472   8.1469   1.5452   37.132   1.6795   28.461   2.7146 8.670286 3.192116 
1 1 1    1   28   23 o   48.255   1.4140   23.449   0.9501   24.189   1.7449   22.564   2.0859   49.112   1.7764   47.397   2.2004 1.714596 2.828011 
1 1 1    1   28   24 o   55.036   1.3024   30.492   1.0074   26.112   1.9845   35.008   2.0459   50.997   1.9457   59.074   1.7317 -8.076508 2.604700 
1 1 1    1   28   25 o   91.684   1.4716   84.726   1.8984   95.339   3.8246   74.266   3.7693   97.427   1.9628   85.941   2.1930 11.48614 2.943104 
1 1 1    1   28   26 o   43.196   1.6880   18.835   0.9922   19.006   1.7172   18.601   2.3501   43.481   1.9747   42.911   2.7383 0.5706863 3.376088 
1 1 1    1   28   27 o   22.502   2.7135   5.4884   0.7561   6.1901   1.2472   4.4083   1.9200   24.758   2.5188   20.246   4.8071 4.512665 5.427041 
1 1 1    1   28   28 o   33.793   1.5824   11.458   0.7488   10.687   1.3609   12.402   1.6650   32.558   2.0900   35.029   2.3766 -2.471882 3.164854 
1 1 1    1   28   29 o   53.396   1.6049   29.035   1.1741   30.225   2.0828   27.497   2.6911   54.751   1.9021   52.041   2.5855 2.710094 3.209795 
1 1 1    1   28   30 o   34.710   2.0706   12.063   0.9935   10.058   1.7080   14.850   2.3747   31.394   2.7203   38.026   3.1224 -6.631931 4.141229 
1 1 1    1   28   31 o   17.246   3.1815   2.4911   0.9754  -0.7680   1.6865   6.9611   2.3132   9.3062   4.2161   25.186   4.7656 -15.87981 6.362947 
1 1 1    1   28   32 o   19.104   2.9560   3.9018   0.7455   3.4068   1.2380   4.6510   1.8739   17.770   3.6090   20.438   4.6825 -2.667757 5.911913 
1 1 1    1   28   33 o   25.871   2.8047   7.3115   0.9713   9.3788   1.9722   5.3053   1.9139   29.959   3.2915   21.783   4.5421 8.176390 5.609342 
1 1 1    1   28   34 o   20.098   3.4978   4.7101   1.0014   5.6525   1.9261   3.6895   2.0859   22.429   4.4520   17.767   5.3962 4.662895 6.995618 
1 1 1    1   28   35 o   9.9537   3.2523  -0.8882   0.9688  -0.8724   1.5268  -0.9155   2.6511   8.5057   3.9066   11.402   5.2009 -2.896076 6.504663 
1 1 1    1   28   36 o   35.175   2.4899   13.231   1.2294   12.159   2.2548   14.515   2.7034   33.741   3.3414   36.609   3.6922 -2.867828 4.979704 
1 1 1    1   28   37 o   27.295   2.9377   8.2926   1.1208   7.4772   2.0152   9.3143   2.5252   25.990   3.8770   28.600   4.4146 -2.610537 5.875349 
1 1 1    1   28   38 o   15.756   3.7381   2.5148   1.2236   4.5496   1.8463  -1.4838   3.6280   19.314   4.7956   12.197   5.7355 7.117189 7.476165 
1 1 1    1   28   39 o   13.236   3.3768   1.9075   0.8621   2.7709   1.5729   0.8602   1.9077   15.021   4.7111   11.452   4.8391 3.569460 6.753589 
1 1 1    1   29    0 o  237.544   2.5428  564.020   7.7129  560.391   12.227  570.221   20.893  236.615   2.5836  238.473   4.3805 -1.857727 5.085670 
1 1 1    1   29    1 o  116.118   1.4611  136.648   2.2695  144.430   3.8861  125.721   5.4559  120.157   1.6171  112.079   2.4339 8.077980 2.922160 
1 1 1    1   29    2 o  359.629   3.7306  1260.65   16.254  1182.51   24.223  1420.04   49.410  343.574   3.5251  375.684   6.5760 -32.10965 7.461259 
1 1 1    1   29    3 o  148.611   2.0014  214.973   3.5039  203.716   5.1302  239.226   11.053  142.696   1.7976  154.527   3.5764 -11.83090 4.002766 
1 1 1    1   29    4 o   90.460   1.4660   79.497   1.5623   75.132   2.2856   88.925   4.9367   86.668   1.3186   94.253   2.6189 -7.585075 2.932084 
1 1 1    1   29    5 o  111.453   1.5966  128.550   2.3202  144.955   3.9537  105.250   5.6156  120.373   1.6423  102.534   2.7384 17.83938 3.193112 
1 1 1    1   29    6 o   86.661   1.4179   75.761   1.5730   77.586   2.5252   72.745   4.1718   88.069   1.4336   85.252   2.4467 2.817383 2.835803 
1 1 1    1   29    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   29    8 o   56.112   2.5978   31.516   2.9153   31.516   2.9153  ?   ?    56.112   2.5978  ?   ?       ?      ? 
1 1 1    1   29    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   29   10 o  110.325   1.6703  119.586   2.1282  115.738   3.0935  128.072   6.8198  107.564   1.4380  113.087   3.0153 -5.522919 3.340652 
1 1 1    1   29   11 o  137.263   2.0457  189.962   3.3918  192.688   5.1610  184.735   9.8949  138.769   1.8595  135.757   3.6443 3.012589 4.091355 
1 1 1    1   29   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   29   13 o   47.682   1.1655   22.734   0.7773   22.588   1.4285   22.908   1.7050   47.517   1.5031   47.847   1.7817 -0.3305092 2.331048 
1 1 1    1   29   14 o   20.020   2.2849   4.2433   0.5964   5.1763   1.0936   3.1242   1.3117   22.737   2.4050   17.304   3.8858 5.433254 4.569832 
1 1 1    1   29   15 o   31.949   1.4320   9.9098   0.6109   8.7091   0.9892   11.849   1.5974   29.501   1.6766   34.398   2.3220 -4.897511 2.863997 
1 1 1    1   29   16 o   65.565   1.6118   43.020   2.1135   43.020   2.1135  ?   ?    65.565   1.6118  ?   ?       ?      ? 
1 1 1    1   29   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   29   18 o   83.498   1.9279   69.842   3.2195   69.842   3.2195  ?   ?    83.498   1.9279  ?   ?       ?      ? 
1 1 1    1   29   19 o   78.109   1.2726   61.150   1.4043   62.574   2.7617   59.677   2.8570   79.039   1.7471   77.180   1.8508 1.858986 2.545173 
1 1 1    1   29   20 o   94.242   1.4673   89.290   1.9478   94.415   3.7939   83.884   4.0028   97.043   1.9548   91.441   2.1887 5.601654 2.934573 
1 1 1    1   29   21 o   34.440   1.5564   11.604   0.7140   10.460   1.1581   13.443   1.8616   32.303   1.7926   36.577   2.5448 -4.273075 3.112818 
1 1 1    1   29   22 o   17.757   2.8850   3.4614   0.7177   4.5435   1.1950   1.8340   1.7971   21.242   2.8129   14.273   5.0380 6.968813 5.770056 
1 1 1    1   29   23 o   61.339   1.2723   37.890   1.0917   39.580   2.0459   35.958   2.3409   62.829   1.6282   59.850   1.9556 2.978821 2.544688 
1 1 1    1   29   24 o   44.454   1.3055   19.965   0.8052   21.065   1.4776   18.647   1.7695   45.828   1.6121   43.079   2.0538 2.749722 2.610927 
1 1 1    1   29   25 o   27.535   2.0804   7.6535   0.8061   8.8811   1.6927   6.5372   1.5391   29.649   2.8546   25.421   3.0272 4.227776 4.160806 
1 1 1    1   29   26 o   86.563   1.4014   75.423   1.7124   81.703   3.4621   69.277   3.3884   90.146   1.9203   82.979   2.0417 7.166885 2.802881 
1 1 1    1   29   27 o   35.180   1.7109   12.579   0.8416   13.541   1.5974   11.508   1.7787   36.645   2.1796   33.716   2.6378 2.928883 3.421786 
1 1 1    1   29   28 o   24.226   2.7002   6.4323   0.8014   7.3820   1.3332   5.0012   2.0091   26.997   2.4693   21.455   4.8028 5.542030 5.400384 
1 1 1    1   29   29 o   52.269   1.6040   27.703   1.1731   28.057   2.1750   27.289   2.5467   52.688   2.0640   51.849   2.4559 0.8396759 3.208026 
1 1 1    1   29   30 o   51.115   1.4489   26.189   1.0330   23.876   1.8432   29.138   2.3501   48.615   1.8957   53.615   2.1916 -4.999817 2.897752 
1 1 1    1   29   31 o   35.024   1.7389   12.595   0.8440   13.336   1.5483   11.707   1.8555   36.248   2.1357   33.801   2.7447 2.446678 3.477735 
1 1 1    1   29   32 o   35.311   1.8452   12.559   0.8678   11.652   1.4193   13.987   2.2333   33.856   2.0960   36.765   3.0373 -2.909325 3.690317 
1 1 1    1   29   33 o   23.568   2.4947   5.6282   0.7990   4.3592   1.3148   7.5940   2.0367   20.419   3.2196   26.718   3.8115 -6.298981 4.989352 
1 1 1    1   29   34 o   36.520   1.9573   14.043   0.9840   16.331   1.8678   11.495   2.0797   39.898   2.3407   33.142   3.1376 6.755493 3.914502 
1 1 1    1   29   35 o   24.336   2.6354   6.3803   0.8012   6.1133   1.2780   6.8291   2.1473   24.244   2.6357   24.429   4.5645 -0.1853619 5.270772 
1 1 1    1   29   36 o   14.266   3.5635   2.2717   0.8904   2.3839   1.5606   2.1228   2.0736   14.389   4.7096   14.143   5.3491 0.2459831 7.126917 
1 1 1    1   29   37 o   25.595   2.6935   7.2190   0.9722   7.6831   1.9261   6.7461   1.9630   26.535   3.6295   24.656   3.9808 1.878801 5.386997 
1 1 1    1   29   38 o   23.060   3.4158   6.6152   1.1073   4.0704   2.2794   9.0194   2.1535   17.671   5.6873   28.449   3.7848 -10.77740 6.831542 
1 1 1    1   30    0 f  142.644   1.9465  206.679   3.4042  213.645   5.2746  194.000   9.6000  146.130   1.8048  139.159   3.4493 6.971375 3.892921 
1 1 1    1   30    1 o   56.468   1.3622   32.194   0.9154   32.778   1.3793   31.043   2.7218   57.246   1.2047   55.691   2.4437 1.555283 2.724500 
1 1 1    1   30    2 o   81.924   1.4476   70.730   1.4789   81.208   2.4299   54.436   3.7786   90.103   1.3484   73.744   2.5619 16.35919 2.895132 
1 1 1    1   30    3 o   93.866   1.5560   86.159   1.7319   82.348   2.5528   94.200   5.3852   90.732   1.4068   97.000   2.7759 -6.268150 3.111996 
1 1 1    1   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   30    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   30    6 o  111.690   2.0262  126.662   2.8142  131.134   4.4145  118.797   7.7629  114.484   1.9280  108.897   3.5644 5.587135 4.052373 
1 1 1    1   30    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   30    8 o  158.509   2.0175  251.412   6.3959  251.412   6.3959  ?   ?   158.509   2.0175  ?   ?       ?      ? 
1 1 1    1   30    9 o  123.325   1.7678  148.083   2.6603  139.189   3.9875  165.912   7.9933  117.949   1.6903  128.700   3.1054 -10.75043 3.535653 
1 1 1    1   30   10 o  240.886   2.8135  578.950   8.3518  571.984   12.801  592.026   24.029  239.004   2.6780  242.768   4.9490 -3.764359 5.627090 
1 1 1    1   30   11 o   31.330   1.8895   9.6202   0.6849   9.2590   0.9953   10.417   2.1965   30.421   1.6359   32.240   3.4065 -1.818905 3.778941 
1 1 1    1   30   12 o   39.861   1.1576   15.822   0.6489   13.477   1.2134   18.518   1.3947   36.701   1.6532   43.021   1.6209 -6.320412 2.315248 
1 1 1    1   30   13 o  142.521   1.7194  202.572   3.4447  190.667   6.3805  216.542   7.4865  137.997   2.3118  147.044   2.5456 -9.046906 3.438732 
1 1 1    1   30   14 o  111.053   1.5437  123.955   2.4107  133.887   4.7002  113.498   4.9490  115.647   2.0321  106.460   2.3243 9.186867 3.087409 
1 1 1    1   30   15 o   92.978   1.3514   86.414   1.7633   84.781   3.2717   88.323   3.8246   92.033   1.7774   93.922   2.0361 -1.888977 2.702756 
1 1 1    1   30   16 o   70.116   2.5149   49.278   3.5267   49.278   3.5267  ?   ?    70.116   2.5149  ?   ?       ?      ? 
1 1 1    1   30   17 o   33.642   1.3798   11.393   0.6503   13.468   1.3240   9.3911   1.2780   36.670   1.8053   30.614   2.0872 6.056608 2.759640 
1 1 1    1   30   18 o   19.107   2.0464   3.6093   0.5281   2.6819   0.9032   4.9152   1.2718   16.092   2.9134   22.122   2.8745 -6.030273 4.092753 
1 1 1    1   30   19 o   44.399   1.3236   19.808   0.8027   20.094   1.4008   19.424   1.8801   44.791   1.5638   44.008   2.1361 0.7830276 2.647285 
1 1 1    1   30   20 o   37.324   1.3573   13.848   0.7084   12.601   1.2749   15.406   1.5944   35.457   1.7978   39.191   2.0341 -3.734879 2.714693 
1 1 1    1   30   21 o   60.119   1.3029   36.488   1.0834   38.375   1.9692   34.179   2.4084   61.881   1.5911   58.357   2.0635 3.524117 2.605712 
1 1 1    1   30   22 o   16.944   3.0349   3.0213   0.7183   2.9891   1.2780   3.0628   1.6404   16.839   3.8729   17.048   4.6737 -0.2089272 6.069793 
1 1 1    1   30   23 f   67.841   1.2482   44.929   1.1412   39.460   1.8739   53.447   2.9184   62.738   1.4934   72.943   2.0005 -10.20490 2.496432 
1 1 1    1   30   24 o   75.601   1.4109   57.274   1.4960   55.446   2.7587   59.440   3.2686   74.311   1.8562   76.891   2.1255 -2.580894 2.821872 
1 1 1    1   30   25 o  106.483   1.5816  114.254   2.3774  116.294   4.6264  112.097   4.8906  107.489   2.1521  105.477   2.3183 2.012077 3.163230 
1 1 1    1   30   26 o   24.897   2.4275   6.0658   0.7761   5.3483   1.2012   7.3759   2.1934   22.999   2.6113   26.795   4.0929 -3.796349 4.854937 
1 1 1    1   30   27 o   29.799   2.1340   9.0821   0.8907   10.681   1.8063   7.5264   1.7572   32.439   2.7842   27.160   3.2349 5.279381 4.268083 
1 1 1    1   30   28 o   18.088   3.4848   3.4248   0.8507   2.9645   1.3332   4.2363   2.3501   16.583   4.0495   19.593   5.6725 -3.009989 6.969594 
1 1 1    1   30   29 f   28.569   2.3342   8.5177   0.9161   6.0119   1.7756   11.188   1.8924   24.066   3.6891   33.073   2.8609 -9.006907 4.668428 
1 1 1    1   30   30 o   21.660   2.6806   5.0674   0.7841   6.5065   1.5698   3.6311   1.5667   25.133   3.1230   18.187   4.3578 6.945988 5.361237 
1 1 1    1   30   31 o   28.946   2.4684   8.6906   0.9617   8.4818   1.6220   8.9948   2.3624   28.725   2.8233   29.166   4.0499 -0.4402466 4.936874 
1 1 1    1   30   32 o   21.942   3.3799   5.5670   1.0432   7.2929   1.9323   3.5420   2.2671   26.278   3.6766   17.607   5.6725 8.670944 6.759772 
1 1 1    1   30   33 o   10.779   3.4072  -0.5427   0.9813   0.6267   1.3824  -3.4038   3.3823   10.398   4.2285   11.160   5.3437 -0.7617598 6.814351 
1 1 1    1   30   34 o   8.9812   2.9566  -0.9220   0.8079  -0.5837   1.2380  -1.5575   2.3255   7.8929   3.5879   10.070   4.7004 -2.176671 5.913282 
1 1 1    1   30   35 o   19.724   3.9865   4.8363   1.1958   5.6494   2.1995   3.8676   2.6204   21.740   5.1345   17.708   6.0995 4.031462 7.972917 
1 1 1    1   30   36 o   15.874   3.6524   3.0131   0.9336   3.2686   1.4930   2.5866   2.4914   16.638   4.4134   15.109   5.8209 1.528111 7.304828 
1 1 1    1   30   37 o   25.592   3.3734   7.9533   1.1378   9.0655   2.0275   6.5311   2.5928   28.753   3.5258   22.432   5.7521 6.320902 6.746706 
1 1 1    1   30   38 o   13.999   3.8974   2.1012   1.1577   2.7955   2.2088   1.3363   2.4330   15.063   5.5578   12.934   5.4652 2.128660 7.794753 
1 1 1    1   31    0 o  272.391   3.8257  744.092   14.670  728.463   27.623  761.791   31.282  269.402   5.1268  275.380   5.6798 -5.978241 7.651433 
1 1 1    1   31    1 o  117.008   1.9260  142.788   2.7816  157.830   4.4513  117.728   7.4158  125.603   1.7720  108.413   3.4202 17.18931 3.851931 
1 1 1    1   31    2 o  128.144   2.0402  161.400   3.1539  155.247   4.7155  173.826   9.5232  124.567   1.8928  131.722   3.6149 -7.155472 4.080435 
1 1 1    1   31    3 o   45.758   2.3698   20.388   1.2993   19.240   1.9231   22.779   4.0059   43.848   2.1929   47.668   4.2019 -3.819260 4.739674 
1 1 1    1   31    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   31    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   31    6 o  117.660   1.7306  140.141   2.5355  144.101   3.9721  133.153   7.0103  120.015   1.6548  115.305   3.0399 4.710442 3.461128 
1 1 1    1   31    7 o   17.945   2.5568   2.9848   0.5573   2.0828   0.8202   4.8968   1.7388   14.150   2.9906   21.739   4.1479 -7.588312 5.113609 
1 1 1    1   31    8 o   35.023   1.5239   12.025   0.6683   11.409   1.0260   13.176   1.9169   33.771   1.5191   36.275   2.6422 -2.504601 3.047784 
1 1 1    1   31    9 o  101.733   1.6233  107.059   2.1149  118.382   3.5021   89.794   5.3391  108.777   1.6098   94.688   2.8193 14.08849 3.246511 
1 1 1    1   31   10 o   35.706   1.7938   13.399   0.7518   14.709   1.1551   10.958   2.1535   38.343   1.5062   33.068   3.2561 5.275398 3.587627 
1 1 1    1   31   11 o   39.127   1.6689   14.039   0.7635   11.843   1.0844   19.264   2.5805   34.404   1.5760   43.851   2.9423 -9.446869 3.337841 
1 1 1    1   31   12 f  102.988   1.8193  104.573   2.1919  101.563   3.2164  111.013   6.8813  100.748   1.5963  105.227   3.2697 -4.479515 3.638559 
1 1 1    1   31   13 o  159.331   1.8677  254.768   4.1950  265.089   8.1500  243.821   8.6446  162.677   2.5050  155.985   2.7710 6.691711 3.735395 
1 1 1    1   31   14 o   78.874   1.3184   62.115   1.4545   60.432   2.6573   64.149   3.2133   77.703   1.7099   80.044   2.0072 -2.340485 2.636786 
1 1 1    1   31   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   31   16 o   44.377   1.2494   19.784   0.7660   20.229   1.3732   19.221   1.7326   44.952   1.5274   43.802   1.9778 1.150047 2.498891 
1 1 1    1   31   17 o   33.794   1.5159   11.672   0.6918   12.899   1.2257   10.082   1.5882   35.888   1.7077   31.700   2.5051 4.187859 3.031777 
1 1 1    1   31   18 o   96.640   1.5092   93.528   2.0483   91.668   3.8123   95.687   4.4267   95.622   1.9934   97.659   2.2664 -2.036964 3.018371 
1 1 1    1   31   19 o  108.525   1.5710  116.774   2.3630  106.340   4.1349  130.689   5.5142  102.971   2.0078  114.079   2.4169 -11.10715 3.142044 
1 1 1    1   31   20 o   84.654   1.3091   71.905   1.5618   80.892   3.2072   63.375   3.0443   89.821   1.7853   79.487   1.9150 10.33344 2.618114 
1 1 1    1   31   21 o   50.083   1.2539   25.068   0.8651   24.499   1.5176   25.823   2.0122   49.442   1.5347   50.723   1.9835 -1.280956 2.507881 
1 1 1    1   31   22 o   70.856   1.3521   50.128   1.3313   47.902   2.3716   52.977   3.0351   69.100   1.7160   72.612   2.0900 -3.512100 2.704211 
1 1 1    1   31   23 o   26.231   2.1567   6.7615   0.7123   6.2730   1.0936   7.6739   2.0429   24.977   2.1893   27.484   3.7165 -2.506914 4.313354 
1 1 1    1   31   24 o   15.816   3.0989   2.6483   0.7410   3.4161   1.2257   1.4746   1.8739   18.036   3.5238   13.597   5.0987 4.438682 6.197890 
1 1 1    1   31   25 o   12.253   3.0404   1.1771   0.7014   2.2702   1.4438   0.1444   1.3640   14.775   4.4899   9.7317   4.1010 5.043694 6.080886 
1 1 1    1   31   26 o   29.177   2.3075   8.5442   0.9006   7.9780   1.4838   9.4187   2.2917   28.064   2.6435   30.291   3.7828 -2.226713 4.615002 
1 1 1    1   31   27 o   43.636   1.8307   19.181   1.0894   18.414   1.8647   20.260   2.6204   42.686   2.1842   44.586   2.9386 -1.900154 3.661458 
1 1 1    1   31   28 o   27.879   2.2725   7.9013   0.8722   5.4098   1.5636   11.044   1.9722   22.912   3.4123   32.846   3.0022 -9.934563 4.545025 
1 1 1    1   31   29 o   23.261   2.8146   6.2017   0.8509   2.6573   1.7142   9.6952   1.6896   15.717   4.9159   30.804   2.7425 -15.08730 5.629155 
1 1 1    1   31   30 o   13.088   3.5329   1.3434   0.8799   0.7096   1.4776   2.2764   2.1750   10.950   4.4040   15.227   5.5254 -4.276689 7.065821 
1 1 1    1   31   31 o   44.234   1.6208   19.686   0.9704   18.386   1.6282   21.605   2.4023   42.583   1.9118   45.885   2.6177 -3.302353 3.241518 
1 1 1    1   31   32 o   16.802   3.4905   3.1728   0.9150   4.2793   1.8708   2.1135   1.7910   19.350   4.8414   14.254   5.0296 5.096239 6.981081 
1 1 1    1   31   33 o   28.269   2.2881   8.2665   0.8745   7.6831   1.4653   9.1300   2.1688   27.257   2.6880   29.281   3.7034 -2.024734 4.576120 
1 1 1    1   31   34 o   12.960   3.4148   1.6644   0.8363   1.6159   1.6036   1.7172   1.7480   12.761   4.7302   13.159   4.9264 -0.3978300 6.829653 
1 1 1    1   31   35 o   27.504   2.7427   8.4131   1.0213   10.448   2.1043   6.4942   1.9845   31.188   3.3736   23.819   4.3253 7.369125 5.485327 
1 1 1    1   31   36 o   36.500   2.0456   14.075   1.0534   12.672   2.0429   15.569   2.1750   34.581   2.9538   38.418   2.8306 -3.837856 4.091139 
1 1 1    1   31   37 o   17.308   3.5998   3.7480   0.9424   3.9721   1.7234   3.4775   2.0797   18.058   4.7196   16.559   5.4368 1.499359 7.199548 
1 1 1    1   32    0 o   99.872   1.3350   99.772   2.6665   99.772   2.6665  ?   ?    99.872   1.3350  ?   ?       ?      ? 
1 1 1    1   32    1 o   8.4564   2.8412  -1.8828   0.8318  -1.3701   1.3087  -2.7771   2.2825   7.4267   3.4821   9.4860   4.4904 -2.059312 5.682306 
1 1 1    1   32    2 o   7.2050   2.4848  -2.3095   0.7076  -1.3670   1.0598  -4.2025   2.1289   6.3796   3.0388   8.0303   3.9324 -1.650717 4.969695 
1 1 1    1   32    3 o  164.456   2.0138  271.447   4.1963  273.138   6.6294  268.533   11.434  165.212   2.0063  163.700   3.4924 1.512466 4.027648 
1 1 1    1   32    4 o  242.719   2.6583  590.926   8.3111  591.956   13.329  589.221   22.075  243.141   2.7411  242.297   4.5554 0.8437958 5.316539 
1 1 1    1   32    5 o   55.360   1.4238   31.895   0.9675   34.984   1.5360   26.637   2.6143   59.138   1.2987   51.581   2.5341 7.556881 2.847508 
1 1 1    1   32    6 o  244.862   2.8174  606.386   8.6202  619.324   13.517  583.609   23.796  248.691   2.7176  241.033   4.9362 7.658157 5.634829 
1 1 1    1   32    7 o   82.323   1.4866   70.363   1.5636   78.662   2.5958   57.793   3.9322   88.673   1.4637   75.973   2.5879 12.69979 2.973116 
1 1 1    1   32    8 o  130.578   1.8626  168.613   3.0203  163.559   4.6326  178.081   8.6784  127.849   1.8117  133.308   3.2550 -5.458694 3.725262 
1 1 1    1   32    9 o   77.426   1.6711   60.210   1.6256   60.712   2.5498   59.326   4.4851   77.896   1.6366   76.955   2.9141 0.9407578 3.342248 
1 1 1    1   32   10 o  234.817   3.0324  552.499   8.3751  550.182   12.432  557.282   25.663  234.370   2.6523  235.264   5.4542 -0.8942261 6.064878 
1 1 1    1   32   11 o  110.141   1.8125  117.490   2.2810  110.930   3.2717  132.594   7.5325  105.291   1.5536  114.991   3.2753 -9.700607 3.625074 
1 1 1    1   32   12 o   24.790   2.4326   5.7930   0.7314   5.0411   1.0721   7.4066   2.3009   22.434   2.3895   27.146   4.2381 -4.711475 4.865294 
1 1 1    1   32   13 o   66.067   1.9409   41.389   1.4893   37.374   2.1350   50.648   4.9244   61.104   1.7471   71.030   3.4664 -9.925602 3.881807 
1 1 1    1   32   14 o  143.062   3.3853  205.609   9.6860  205.609   9.6860  ?   ?   143.062   3.3853  ?   ?       ?      ? 
1 1 1    1   32   15 o   38.060   1.4016   14.709   0.7400   17.056   1.4254   12.174   1.5391   41.269   1.7270   34.851   2.2081 6.418056 2.803206 
1 1 1    1   32   16 o   26.589   1.7638   7.3587   0.5992   8.2330   0.9953   6.0365   1.5053   28.670   1.7358   24.508   3.0710 4.162395 3.527652 
1 1 1    1   32   17 o   11.172   2.5887   0.8622   0.5646   1.9292   0.8847  -1.0199   1.5606   13.572   3.2891   8.7722   3.9984 4.799715 5.177405 
1 1 1    1   32   18 o   61.247   1.3233   37.572   1.1432   36.775   2.1811   38.449   2.4023   60.572   1.8004   61.923   1.9397 -1.351864 2.646544 
1 1 1    1   32   19 f   44.106   1.3538   19.691   0.8336   22.545   1.6282   16.696   1.7080   47.425   1.7166   40.788   2.0938 6.636871 2.707511 
1 1 1    1   32   20 o   24.386   2.3451   6.2654   0.7438   7.2653   1.3363   5.0104   1.6773   26.878   2.4859   21.894   3.9772 4.983269 4.690203 
1 1 1    1   32   21 o   81.226   1.3438   66.601   1.5301   72.585   2.9522   60.162   3.1764   85.061   1.7353   77.391   2.0522 7.669754 2.687551 
1 1 1    1   32   22 o   12.911   3.2638   1.0726   0.8510   2.3654   1.4070  -0.9062   2.1535   15.066   4.3979   10.756   4.8236 4.309202 6.527577 
1 1 1    1   32   23 o   48.777   1.4329   24.034   0.9360   24.536   1.5852   23.310   2.2856   49.451   1.6027   48.104   2.3757 1.347168 2.865756 
1 1 1    1   32   24 o   96.002   1.4739   92.958   1.9840   95.616   3.7294   89.936   4.2394   97.520   1.9121   94.484   2.2434 3.036469 2.947734 
1 1 1    1   32   25 o   56.705   1.4130   32.879   1.0976   36.419   1.9999   28.573   2.4330   60.201   1.6610   53.208   2.2863 6.992947 2.825974 
1 1 1    1   32   26 o   39.955   1.7824   16.251   0.9973   19.228   2.0306   13.379   1.9599   43.605   2.3284   36.304   2.6993 7.301376 3.564783 
1 1 1    1   32   27 o   39.583   1.8907   16.095   1.0368   17.553   1.9261   14.395   2.2456   41.628   2.3135   37.538   2.9912 4.090839 3.781457 
1 1 1    1   32   28 o   13.641   3.2754   1.6201   0.8411   0.1137   1.7879   2.9583   1.5882   10.825   4.6333   16.456   4.6311 -5.631598 6.550889 
1 1 1    1   32   29 o   11.254   3.2311   0.1901   0.7535  -0.9247   1.1520   2.2979   2.1780   7.2005   3.3407   15.307   5.5318 -8.106232 6.462255 
1 1 1    1   32   30 o   38.435   1.8494   15.145   1.0007   17.265   2.0582   13.139   1.9476   41.093   2.5044   35.777   2.7219 5.315613 3.698716 
1 1 1    1   32   31 o   21.652   2.9646   5.1374   0.8768   5.3791   1.6159   4.8507   1.9169   22.591   3.5763   20.713   4.7294 1.878027 5.929299 
1 1 1    1   32   32 o   20.538   3.6023   4.8504   1.0103   4.5711   1.7111   5.2531   2.4668   20.144   4.3700   20.932   5.7280 -0.7881699 7.204638 
1 1 1    1   32   33 o   19.541   3.8172   4.5913   1.1010   5.2009   1.8770   3.7263   2.6634   21.364   4.5305   17.717   6.1448 3.647457 7.634416 
1 1 1    1   32   34 o   12.005   3.4070   1.1096   0.8580   1.2534   1.4223   0.8909   2.1627   11.661   4.4243   12.349   5.1822 -0.6881781 6.813914 
1 1 1    1   32   35 o   35.053   2.5526   13.357   1.2550   12.220   2.2917   14.733   2.7740   33.575   3.4128   36.531   3.7968 -2.955616 5.105233 
1 1 1    1   32   36 o   21.970   3.4709   6.1316   1.1182   8.4971   2.0582   3.3178   2.4484   27.712   3.7136   16.228   5.8650 11.48400 6.941862 
1 1 1    1   32   37 f   12.686   3.2479   1.2768   0.8958   3.1764   1.6865  -0.8755   1.9108   16.029   4.8489   9.3439   4.3225 6.684904 6.495886 
1 1 1    1   33    0 o   59.374   1.0477   35.260   1.2442   35.260   1.2442  ?   ?    59.374   1.0477  ?   ?       ?      ? 
1 1 1    1   33    1 o  246.213   2.7785  608.810   8.5311  610.947   13.274  604.969   23.876  247.007   2.6870  245.419   4.8642 1.587570 5.557047 
1 1 1    1   33    2 o  203.806   2.3609  416.650   6.0297  417.703   9.4187  414.778   16.758  204.276   2.3054  203.337   4.1207 0.9389801 4.721753 
1 1 1    1   33    3 o  125.247   1.7385  155.106   2.6665  150.804   4.0458  163.421   7.8213  122.771   1.6477  127.723   3.0618 -4.951866 3.477035 
1 1 1    1   33    4 o  237.874   2.7208  563.655   8.0830  554.237   12.512  580.841   22.834  235.263   2.6592  240.486   4.7475 -5.223343 5.441524 
1 1 1    1   33    5 o  144.704   1.9053  209.535   3.4402  209.145   5.3453  210.238   9.6522  144.570   1.8487  144.839   3.3321 -0.2685852 3.810545 
1 1 1    1   33    6 o   89.674   1.4731   80.634   1.6286   80.987   2.5098   79.983   4.6387   89.975   1.3947   89.372   2.5952 0.6030273 2.946216 
1 1 1    1   33    7 o   55.097   1.4556   28.451   0.9656   24.699   1.4070   36.661   3.0781   49.687   1.4158   60.507   2.5436 -10.81940 2.911127 
1 1 1    1   33    8 o   52.056   1.5063   26.789   0.9362   26.121   1.3947   28.152   2.8477   51.098   1.3647   53.014   2.6858 -1.916260 3.012663 
1 1 1    1   33    9 o   96.048   1.6651   91.093   1.9488   88.311   2.9430   96.547   5.7692   93.945   1.5663   98.152   2.9389 -4.206764 3.330272 
1 1 1    1   33   10 o  131.630   2.1130  167.544   3.1398  157.941   4.4698  190.215   10.552  125.620   1.7791  137.640   3.8333 -12.02047 4.226027 
1 1 1    1   33   11 o   40.175   1.8123   15.269   0.8521   13.695   1.2257   18.859   2.7955   36.991   1.6568   43.359   3.2237 -6.367523 3.624517 
1 1 1    1   33   12 o   68.196   1.5699   46.547   2.1412   46.547   2.1412  ?   ?    68.196   1.5699  ?   ?       ?      ? 
1 1 1    1   33   13 o   44.616   1.4976   19.925   1.3363   19.925   1.3363  ?   ?    44.616   1.4976  ?   ?       ?      ? 
1 1 1    1   33   14 o   13.015   3.1277   1.4181   0.6032   0.9062   0.8909   2.4914   1.8678   10.117   3.5495   15.913   5.1508 -5.796009 6.255426 
1 1 1    1   33   15 o   22.005   1.9874   4.7489   0.6012   3.3024   1.0414   6.7246   1.4223   18.132   2.8718   25.879   2.7481 -7.746832 3.974806 
1 1 1    1   33   16 o   73.917   1.3634   54.850   1.4223   58.457   2.8293   51.204   2.8600   76.371   1.8523   71.463   2.0011 4.908096 2.726790 
1 1 1    1   33   17 o   47.293   1.2328   22.471   0.8210   23.710   1.5944   21.157   1.6927   48.645   1.6388   45.940   1.8423 2.705139 2.465653 
1 1 1    1   33   18 o   10.742   3.0113   0.6210   0.6495   0.8724   1.0260   0.1874   1.7695   10.354   3.7914   11.129   4.6795 -0.7746944 6.022654 
1 1 1    1   33   19 o   29.055   1.6740   8.3323   0.6764   6.5464   1.1919   10.675   1.5636   25.522   2.3351   32.587   2.3992 -7.064758 3.347947 
1 1 1    1   33   20 o   18.725   2.8113   3.6539   0.6898   3.7509   1.1305   3.5021   1.7695   19.281   2.9317   18.169   4.7979 1.111914 5.622639 
1 1 1    1   33   21 o   44.326   1.4665   19.800   0.9136   20.730   1.7480   18.782   1.9139   45.434   1.9236   43.218   2.2142 2.216530 2.933098 
1 1 1    1   33   22 o   30.030   1.6269   8.9358   0.6650   8.2145   1.1213   9.9871   1.6343   28.592   1.9608   31.469   2.5967 -2.877123 3.253873 
1 1 1    1   33   23 o   50.386   1.5584   25.623   1.0724   25.952   1.8708   25.181   2.5129   50.819   1.8407   49.953   2.5152 0.8659363 3.116823 
1 1 1    1   33   24 o   42.475   1.7678   18.265   1.0306   18.484   1.8155   17.977   2.3839   42.832   2.1194   42.118   2.8300 0.7143784 3.535615 
1 1 1    1   33   25 o   75.563   1.2809   57.628   1.3610   60.589   2.6173   54.420   2.8355   77.623   1.6859   73.503   1.9288 4.120270 2.561762 
1 1 1    1   33   26 o   22.301   2.4822   5.1543   0.7438   3.4406   1.3425   7.2837   1.6681   17.915   3.8571   26.687   3.1252 -8.772415 4.964330 
1 1 1    1   33   27 f   21.863   3.0859   5.0328   0.8781   4.3346   1.4408   6.1225   2.2487   20.148   3.7148   23.578   4.9286 -3.430027 6.171757 
1 1 1    1   33   28 o   67.309   1.5348   45.932   1.4238   45.837   2.5190   46.055   3.2747   67.351   1.8701   67.268   2.4341 0.8216095E-01 3.069540 
1 1 1    1   33   29 o   13.742   3.5178   1.5411   0.8884   2.3531   1.2964  -0.2273   2.8232   14.694   4.1998   12.790   5.6447 1.903994 7.035695 
1 1 1    1   33   30 o   52.918   1.5354   28.335   1.1419   24.425   2.1105   32.944   2.4883   48.975   2.1546   56.862   2.1880 -7.886677 3.070833 
1 1 1    1   33   31 o   35.420   2.4273   13.359   1.0567   13.756   1.6497   12.650   2.9399   36.673   2.2492   34.168   4.3021 2.505146 4.854603 
1 1 1    1   33   32 o   18.376   3.7899   3.9489   1.0455   3.6004   2.0214   4.3223   2.1658   17.595   5.3056   19.157   5.4134 -1.561729 7.579859 
1 1 1    1   33   33 o   25.915   2.5297   7.1129   0.9150   5.8737   1.6282   8.7030   2.0890   23.426   3.4750   28.404   3.6772 -4.977961 5.059393 
1 1 1    1   33   34 o   28.467   2.4635   8.9184   0.9071   9.6154   1.5176   7.8827   2.2548   30.391   2.4967   26.543   4.2475 3.847683 4.926962 
1 1 1    1   33   35 o   17.350   3.7528   3.6593   1.0220   4.7923   2.1811   2.6604   1.9231   19.638   5.3915   15.062   5.2216 4.575941 7.505615 
1 1 1    1   33   36 o   14.324   3.5490   2.2993   0.8967   1.2534   1.5944   3.6434   2.0490   11.713   4.6225   16.934   5.3864 -5.220960 7.097910 
1 1 1    1   34    0 o  161.462   1.7399  260.859   5.6187  260.859   5.6187  ?   ?   161.462   1.7399  ?   ?       ?      ? 
1 1 1    1   34    1 o   97.747   1.5559   98.624   1.8594  105.806   2.9153   85.979   5.1333  102.841   1.4174   92.653   2.7702 10.18835 3.111749 
1 1 1    1   34    2 o   56.224   1.4906   32.443   0.9659   33.903   1.4377   29.454   2.9430   58.217   1.2348   54.231   2.7134 3.986073 2.981129 
1 1 1    1   34    3 o   92.393   1.5583   84.969   1.7054   84.038   2.5375   86.879   5.2009   91.654   1.3843   93.132   2.7922 -1.478996 3.116504 
1 1 1    1   34    4 o   79.244   1.4977   64.206   1.4424   67.274   2.2303   58.589   4.0827   82.004   1.3599   76.484   2.6690 5.519836 2.995435 
1 1 1    1   34    5 o   68.575   1.4036   45.878   1.1168   43.813   1.6220   50.442   3.5850   66.180   1.2255   70.971   2.5257 -4.791054 2.807292 
1 1 1    1   34    6 o  143.813   2.0136  206.041   3.6436  202.970   5.6801  211.535   10.162  142.399   1.9944  145.227   3.4987 -2.828278 4.027255 
1 1 1    1   34    7 o   70.047   1.3801   50.417   1.2396   54.592   2.0367   43.923   3.1672   73.869   1.3786   66.226   2.3912 7.642769 2.760182 
1 1 1    1   34    8 o  124.868   1.8668  154.853   2.8506  151.824   4.3315  160.684   8.3374  123.164   1.7584  126.571   3.2936 -3.406738 3.733587 
1 1 1    1   34    9 o   55.609   1.7074   29.227   1.0816   26.462   1.5329   35.853   3.6741   51.424   1.4905   59.793   3.0723 -8.369022 3.414785 
1 1 1    1   34   10 o  120.557   2.1208  141.732   2.9053  135.214   4.1656  156.758   9.6031  116.219   1.7921  124.894   3.8445 -8.675316 4.241670 
1 1 1    1   34   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   34   12 o   52.925   1.6277   27.640   0.9672   26.951   1.3855   29.233   3.2041   51.893   1.3349   53.957   2.9691 -2.064877 3.255394 
1 1 1    1   34   13 o   40.144   1.7313   16.142   0.8246   16.097   1.2319   16.232   2.4945   40.097   1.5361   40.191   3.1033 -0.9361649E-01 3.462641 
1 1 1    1   34   14 o   41.658   1.8344   17.705   0.8699   18.195   1.2780   16.659   2.7249   42.629   1.4989   40.686   3.3486 1.942654 3.668805 
1 1 1    1   34   15 o   14.940   3.1732   2.2079   0.6688   2.4269   0.9830   1.7418   2.0920   15.226   3.3203   14.655   5.4086 0.5709543 6.346442 
1 1 1    1   34   16 f   7.2814   2.4515  -1.5867   0.6538  -1.0629   1.0691  -2.4115   1.6835   6.7642   3.1671   7.7985   3.7429 -1.034268 4.903030 
1 1 1    1   34   17 o   29.919   1.8673   9.8688   0.6837   12.893   1.1919   5.7999   1.6036   35.866   1.6616   23.972   3.3447 11.89382 3.734680 
1 1 1    1   34   18 o   33.918   1.9637   12.549   0.8350   16.638   1.5022   7.4312   1.8801   40.726   1.8443   27.111   3.4674 13.61522 3.927344 
1 1 1    1   34   19 o   9.7751   2.9698  -0.1239   0.7265  -0.5253   1.2872   0.3963   1.6681   8.3947   3.7478   11.155   4.6078 -2.760633 5.939511 
1 1 1    1   34   20 o   71.511   1.3459   51.603   1.3356   53.757   2.4392   48.995   2.9522   73.203   1.6660   69.819   2.1142 3.384468 2.691728 
1 1 1    1   34   21 o   41.936   1.8260   18.391   1.0247   22.733   1.9046   13.336   2.2180   47.562   2.0023   36.310   3.0542 11.25171 3.652050 
1 1 1    1   34   22 o   53.988   1.2422   29.080   0.9324   27.501   1.6589   31.107   2.1289   52.348   1.5845   55.629   1.9135 -3.281513 2.484342 
1 1 1    1   34   23 o   26.531   2.2637   7.1256   0.8385   6.8383   1.5176   7.4803   1.8739   25.972   2.9215   27.091   3.4586 -1.118315 4.527392 
1 1 1    1   34   24 o   60.635   1.4367   37.060   1.2184   37.116   2.2456   36.993   2.6634   60.726   1.8490   60.544   2.1996 0.1816025 2.873466 
1 1 1    1   34   25 o   22.429   2.6813   4.8430   0.7745   3.3638   1.1919   7.5878   2.2118   17.818   3.4686   27.040   4.0899 -9.222572 5.362659 
1 1 1    1   34   26 o   52.489   1.4233   27.866   1.0542   28.401   2.0459   27.298   2.1750   53.032   1.9290   51.947   2.0935 1.084846 2.846666 
1 1 1    1   34   27 o   10.191   3.3352  -0.7067   0.8532  -0.6881   1.1981  -0.7526   2.9645   7.7159   3.5133   12.666   5.6701 -4.949627 6.670350 
1 1 1    1   34   28 o   37.185   2.1239   14.444   1.0407   15.299   1.7541   13.197   2.5590   38.789   2.2611   35.581   3.5960 3.208511 4.247803 
1 1 1    1   34   29 o   20.262   2.9958   4.4545   0.8043   4.1257   1.3670   4.9244   1.9538   19.565   3.6297   20.960   4.7671 -1.395258 5.991663 
1 1 1    1   34   30 o   21.962   3.3473   5.7813   1.0288   7.8520   1.7910   2.9860   2.4177   27.397   3.2685   16.526   5.8424 10.87159 6.694513 
1 1 1    1   34   31 o   21.014   3.4640   4.6698   0.9439   2.9860   1.4592   7.7537   2.6726   16.253   4.3868   25.775   5.3621 -9.522718 6.927946 
1 1 1    1   34   32 o   13.148   3.5910   1.5797   0.9444   1.4684   1.7633   1.7080   2.0337   12.730   4.8985   13.566   5.2522 -0.8361740 7.182001 
1 1 1    1   34   33 f   12.872   3.6798   1.2633   1.0271   1.6957   1.6865   0.5898   2.6266   12.984   4.8434   12.760   5.5412 0.2243252 7.359603 
1 1 1    1   34   34 o   16.769   3.3634   3.4094   0.9197   4.5865   1.4653   1.4254   2.4699   20.170   3.7723   13.368   5.5695 6.801783 6.726776 
1 1 1    1   34   35 o   20.550   4.1321   5.3561   1.2513   3.4437   2.1320   8.0732   3.0290   16.504   5.5047   24.597   6.1640 -8.093214 8.264132 
1 1 1    1   34   36 o   16.075   3.6120   3.2390   0.9449   3.7355   1.6742   2.5958   2.1688   17.448   4.6943   14.703   5.4909 2.744882 7.223979 
1 1 1    1   35    0 o   42.872   1.1321   18.386   0.9708   18.386   0.9708  ?   ?    42.872   1.1321  ?   ?       ?      ? 
1 1 1    1   35    1 o   73.260   1.5445   55.266   1.3412   58.420   2.0429   49.238   3.9045   76.416   1.3367   70.103   2.7848 6.313332 3.089018 
1 1 1    1   35    2 o  100.608   1.6054  101.488   1.9651  101.794   2.9952  100.906   5.7139  100.865   1.4848  100.350   2.8470 0.5147324 3.210889 
1 1 1    1   35    3 o   91.071   1.6475   83.526   1.7725   84.440   2.6511   81.681   5.3483   91.867   1.4429   90.276   2.9622 1.590500 3.294956 
1 1 1    1   35    4 o   10.382   2.8223   0.2192   0.6439   1.3332   0.9462  -2.1535   2.0152   11.604   3.6569   9.1612   4.3000 2.442309 5.644664 
1 1 1    1   35    5 o  144.679   1.9218  210.468   3.7820  214.324   6.5587  205.216   8.9334  146.296   2.2416  143.061   3.1222 3.235733 3.843568 
1 1 1    1   35    6 o  101.772   1.7655  103.424   2.3711  102.187   3.8922  105.351   6.0672  101.033   1.9262  102.511   2.9593 -1.477379 3.530971 
1 1 1    1   35    7 o   81.913   1.6109   66.155   1.5250   64.337   2.2211   70.140   4.8660   80.187   1.3849   83.640   2.9089 -3.453812 3.221768 
1 1 1    1   35    8 o  140.337   2.1339  194.583   3.5411  188.940   5.2347  206.383   10.946  137.370   1.9053  143.304   3.8190 -5.933533 4.267895 
1 1 1    1   35    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   35   10 o   76.576   1.6160   59.470   1.4454   60.773   2.1535   56.810   4.3960   77.924   1.3818   75.228   2.9218 2.695717 3.232068 
1 1 1    1   35   11 o   63.139   1.6594   38.973   1.2288   37.159   1.7971   42.897   3.8861   60.925   1.4749   65.353   2.9731 -4.428036 3.318838 
1 1 1    1   35   12 o   35.169   1.7278   11.622   0.7154   10.227   1.0291   14.804   2.3470   31.957   1.6102   38.380   3.0576 -6.423037 3.455640 
1 1 1    1   35   13 o   20.917   3.0987   4.8357   0.6541   5.2685   0.8909   3.6403   2.4607   22.927   1.9429   18.907   5.8851 4.019318 6.197498 
1 1 1    1   35   14 o   51.044   1.7422   25.092   0.9980   23.452   1.4131   29.037   3.3976   48.391   1.4601   53.697   3.1637 -5.306477 3.484381 
1 1 1    1   35   15 o   33.538   2.0831   12.023   0.7985   13.366   1.2134   9.4372   2.3347   36.522   1.6612   30.554   3.8206 5.968252 4.166165 
1 1 1    1   35   16 o   61.848   1.9148   39.842   1.3428   42.218   1.9907   34.916   4.1257   64.911   1.5334   58.785   3.5092 6.126682 3.829552 
1 1 1    1   35   17 o   59.072   1.3328   34.718   1.0852   32.846   1.8893   37.245   2.5498   57.239   1.6503   60.905   2.0932 -3.665890 2.665570 
1 1 1    1   35   18 o   36.478   1.7092   13.634   0.8204   14.595   1.3824   12.230   2.0183   38.138   1.8124   34.818   2.8984 3.319904 3.418356 
1 1 1    1   35   19 o   39.953   1.6055   15.968   0.8215   15.710   1.3025   16.408   2.2241   39.575   1.6456   40.332   2.7573 -0.7566185 3.211052 
1 1 1    1   35   20 o   28.774   1.9687   8.3445   0.7962   8.1562   1.4868   8.5617   1.7142   28.441   2.6139   29.107   2.9446 -0.6660786 3.937454 
1 1 1    1   35   21 o   10.726   3.2102   0.0143   0.8389   0.7496   1.3609  -1.1674   2.1873   10.916   4.2820   10.536   4.7838 0.3799982 6.420338 
1 1 1    1   35   22 o   26.393   1.9420   6.9175   0.6801   6.4266   1.1059   7.7015   1.7664   25.256   2.1894   27.530   3.2081 -2.274038 3.884047 
1 1 1    1   35   23 o   71.107   1.5918   51.213   1.5912   58.128   3.2072   44.403   3.1580   75.927   2.1120   66.286   2.3821 9.641235 3.183548 
1 1 1    1   35   24 o   12.598   3.5234   1.0405   0.9113   0.9523   1.6128   1.1551   2.0951   11.882   4.6614   13.314   5.2847 -1.432653 7.046753 
1 1 1    1   35   25 o   75.204   1.4372   56.793   1.4832   54.709   2.5713   59.634   3.5051   73.685   1.7448   76.723   2.2843 -3.037582 2.874409 
1 1 1    1   35   26 o   32.188   1.9792   10.732   0.8623   11.532   1.5176   9.6799   1.9968   33.719   2.2503   30.657   3.2567 3.061993 3.958491 
1 1 1    1   35   27 o   19.689   2.9427   4.1724   0.7703   4.2271   1.2933   4.0919   1.9046   20.235   3.1958   19.143   4.9422 1.091282 5.885445 
1 1 1    1   35   28 o   45.079   1.6771   21.086   1.0246   23.237   1.8278   18.343   2.3316   47.896   1.9081   42.262   2.7586 5.634178 3.354215 
1 1 1    1   35   29 o   11.349   3.4142   0.1905   0.9031   1.0414   1.2964  -1.7633   2.9768   11.141   4.2248   11.556   5.3646 -0.4143095 6.828499 
1 1 1    1   35   30 o   31.606   2.5628   11.076   1.0433   13.231   1.8248   8.1992   2.4361   35.830   2.5464   27.382   4.4483 8.447250 5.125576 
1 1 1    1   35   31 o   22.327   2.8992   5.8319   0.9096   10.221   1.8893   1.7572   1.7541   31.275   3.0204   13.380   4.9497 17.89577 5.798443 
1 1 1    1   35   32 o   23.493   3.5474   6.4878   1.1179   6.7676   1.9077   6.0918   2.7003   24.957   3.8220   22.028   5.9775 2.929335 7.094888 
1 1 1    1   35   33 o   12.889   3.9127   0.7951   1.2747   1.4684   2.0920  -0.2550   3.2625   12.981   5.2322   12.797   5.8189 0.1843071 7.825350 
1 1 1    1   35   34 o   24.631   2.6348   6.6198   0.8867   5.1917   1.5852   8.4326   2.0122   21.470   3.8292   27.791   3.6201 -6.321447 5.269553 
1 1 1    1   35   35 o   12.729   3.7083   1.3583   1.0833   1.0076   2.2088   1.6957   2.1258   12.266   5.1962   13.191   5.2920 -0.9252119 7.416587 
1 1 1    1   36    0 o   41.589   1.2742   17.305   1.0598   17.305   1.0598  ?   ?    41.589   1.2742  ?   ?       ?      ? 
1 1 1    1   36    1 o   91.270   1.5483   83.362   2.8262   83.362   2.8262  ?   ?    91.270   1.5483  ?   ?       ?      ? 
1 1 1    1   36    2 o   39.031   2.0667   14.556   0.9080   13.458   1.2841   17.206   3.0996   36.669   1.7509   41.394   3.7441 -4.724667 4.133302 
1 1 1    1   36    3 o   87.804   1.6479   77.372   1.7469   77.685   2.6481   76.766   5.1333   88.108   1.5027   87.501   2.9333 0.6077576 3.295824 
1 1 1    1   36    4 o   52.142   1.9906   26.083   1.1499   24.370   1.6159   30.311   3.9875   49.345   1.6373   54.940   3.6289 -5.594883 3.981200 
1 1 1    1   36    5 o   88.769   1.8339   76.980   1.8739   73.599   2.7095   84.563   6.0764   85.753   1.5798   91.786   3.3101 -6.032654 3.667785 
1 1 1    1   36    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   36    7 o   58.732   2.0268   34.554   2.3808   34.554   2.3808  ?   ?    58.732   2.0268  ?   ?       ?      ? 
1 1 1    1   36    8 o   56.319   1.4448   31.128   0.9875   29.758   1.4807   33.869   2.9645   54.528   1.3577   58.110   2.5508 -3.581768 2.889599 
1 1 1    1   36    9 o   9.5284   2.9450  -0.1525   0.6261   0.3656   0.8632  -1.5206   2.2794   8.4927   3.3855   10.564   4.8197 -2.071298 5.889959 
1 1 1    1   36   10 o   31.827   2.0550   10.762   0.7471   11.867   1.1305   8.6077   2.2026   34.424   1.6420   29.230   3.7678 5.194374 4.110008 
1 1 1    1   36   11 o   26.367   2.7844   7.7081   0.6707   8.3282   0.9185   6.0303   2.4852   28.837   1.5926   23.897   5.3361 4.939844 5.568723 
1 1 1    1   36   12 o   18.328   2.9480   2.9557   0.6489   1.6497   0.9216   6.0641   2.1934   12.610   3.5209   24.046   4.7293 -11.43580 5.896049 
1 1 1    1   36   13 o   52.785   1.7447   28.515   1.0717   29.513   1.6005   26.493   3.2440   54.283   1.4742   51.287   3.1626 2.995960 3.489331 
1 1 1    1   36   14 o   78.553   1.7905   62.364   1.6453   63.022   2.4453   61.010   5.0289   79.313   1.5416   77.793   3.2322 1.519981 3.580994 
1 1 1    1   36   15 o   14.006   3.4134   1.7540   0.7406   1.6067   1.1182   2.0429   2.1934   12.647   3.9734   15.364   5.5514 -2.717262 6.826838 
1 1 1    1   36   16 o   63.597   1.8663   41.214   1.3384   42.046   1.9507   39.395   4.2639   64.774   1.5058   62.421   3.4155 2.352352 3.732656 
1 1 1    1   36   17 o   59.406   1.8044   37.372   1.1935   40.486   1.7664   30.886   3.6803   63.563   1.3895   55.249   3.3306 8.313992 3.608819 
1 1 1    1   36   18 o   43.114   1.4380   18.723   0.8685   19.308   1.6282   18.054   1.8616   43.854   1.8563   42.374   2.1967 1.480549 2.876009 
1 1 1    1   36   19 o   63.871   1.2491   40.973   1.0510   41.051   1.7295   40.851   2.6788   64.000   1.3512   63.743   2.1012 0.2566185 2.498190 
1 1 1    1   36   20 o   20.288   2.8664   4.3515   0.7930   4.3530   1.5544   4.3499   1.6189   20.312   3.9678   20.264   4.1377 0.4827499E-01 5.732781 
1 1 1    1   36   21 o   25.478   2.4513   6.4616   0.8623   5.3883   1.4776   7.9657   2.0705   23.029   3.2082   27.927   3.7070 -4.897686 4.902500 
1 1 1    1   36   22 o   50.797   1.4624   25.533   0.9927   23.639   1.6282   28.493   2.5436   48.495   1.6787   53.099   2.3951 -4.604855 2.924852 
1 1 1    1   36   23 o   39.046   1.5459   15.536   0.8404   17.062   1.5882   13.821   1.7848   41.144   1.9301   36.948   2.4153 4.195297 3.091767 
1 1 1    1   36   24 o   31.872   2.4302   10.550   1.0453   11.090   1.8155   9.8181   2.4637   33.001   2.7508   30.742   4.0071 2.258402 4.860385 
1 1 1    1   36   25 o   30.174   2.2474   9.2952   0.8598   9.1085   1.3517   9.6215   2.3624   29.967   2.2553   30.380   3.8880 -0.4133663 4.494745 
1 1 1    1   36   26 f   12.061   3.4940   0.1395   0.9959   1.6005   1.4438  -3.1089   3.2102   12.849   4.5177   11.273   5.3311 1.575707 6.987908 
1 1 1    1   36   27 o   10.464   3.3664  -0.3882   0.8476  -0.5007   1.2073  -0.1229   2.8447   7.9884   3.5958   12.940   5.6922 -4.951375 6.732801 
1 1 1    1   36   28 o   43.653   1.8801   19.413   1.0995   18.656   1.8309   20.552   2.7525   42.807   2.1386   44.499   3.0928 -1.691963 3.760159 
1 1 1    1   36   29 o   15.726   3.6250   2.4239   0.7726   1.6159   1.0967   4.3499   2.6143   12.323   3.9428   19.129   6.0841 -6.806534 7.249953 
1 1 1    1   36   30 f   20.842   3.1866   4.9792   0.9010   5.7539   1.5636   3.9260   2.1258   23.377   3.3444   18.306   5.4251 5.071081 6.373150 
1 1 1    1   36   31 o   28.719   3.1353   9.8007   1.0995   12.150   1.9108   6.6171   2.5897   34.105   2.8013   23.333   5.6101 10.77225 6.270655 
1 1 1    1   36   32 o   12.817   3.7103   0.7913   1.0602  -0.7526   1.7572   3.1396   2.6726   9.2570   4.2263   16.377   6.0994 -7.120130 7.420541 
1 1 1    1   36   33 o   18.890   3.5259   4.3682   1.0158   2.6081   2.0644   6.0733   1.9999   14.990   5.3886   22.790   4.5486 -7.800394 7.051760 
1 1 1    1   36   34 o   21.319   3.2536   5.8018   0.9178   7.1424   1.4807   3.6157   2.4146   25.906   2.8578   16.732   5.8462 9.174212 6.507289 
1 1 1    1   36   35 o   13.417   4.0059   1.5390   1.2969   1.7910   2.2733   1.2042   3.0198   13.377   5.4284   13.456   5.8924 -0.7935429E-01 8.011717 
1 1 1    1   37    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   37    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   37    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   37    3 o   69.668   1.8075   48.848   1.7693   55.950   3.5758   41.893   3.5021   74.710   2.3931   64.625   2.7095 10.08503 3.615056 
1 1 1    1   37    4 o   43.836   1.6950   20.383   0.8464   22.459   1.2780   16.309   2.5068   47.372   1.3488   40.299   3.1102 7.073540 3.390095 
1 1 1    1   37    5 o   69.100   1.5094   46.853   1.2515   44.863   1.8616   50.934   3.8185   66.950   1.3903   71.249   2.6797 -4.299072 3.018876 
1 1 1    1   37    6 f  133.275   1.9737  178.387   3.1263  178.569   4.6817  178.022   9.4095  133.530   1.7531  133.021   3.5369 0.5092773 3.947489 
1 1 1    1   37    7 o   9.1382   2.8459  -0.2676   0.6527  -0.0952   1.0230  -0.5714   1.8033   8.0999   3.4869   10.177   4.4987 -2.076754 5.691837 
1 1 1    1   37    8 o   62.707   1.5159   37.312   1.0811   33.992   1.5329   45.257   3.6680   58.275   1.3152   67.139   2.7316 -8.863548 3.031773 
1 1 1    1   37    9 o   34.329   1.9861   11.282   0.7698   10.417   1.0906   13.357   2.6173   32.249   1.6909   36.410   3.5943 -4.161228 3.972134 
1 1 1    1   37   10 o   37.822   1.7351   13.760   0.7799   12.629   1.1397   16.211   2.4699   35.507   1.6049   40.137   3.0768 -4.630314 3.470213 
1 1 1    1   37   11 o   16.307   3.5316   2.3169   0.7254   1.5606   1.0076   4.2609   2.5897   12.389   3.7480   20.225   5.9866 -7.835790 7.063114 
1 1 1    1   37   12 o   22.185   3.0952   5.1932   0.6465   5.3176   0.8602   4.8169   2.6020   23.030   1.8675   21.339   5.9021 1.690781 6.190458 
1 1 1    1   37   13 o   15.379   3.2561   2.2448   0.6903   1.6435   1.0476   3.4068   2.0244   12.687   3.8182   18.072   5.2754 -5.384388 6.512227 
1 1 1    1   37   14 o   40.589   1.7901   15.732   0.8278   14.395   1.1766   18.905   2.7924   37.900   1.5522   43.278   3.2262 -5.377708 3.580161 
1 1 1    1   37   15 o   19.545   3.2611   4.1785   0.7259   4.6633   1.0045   2.9153   2.6173   21.537   2.3321   17.552   6.0911 3.985493 6.522243 
1 1 1    1   37   16 o   52.453   2.0210   28.827   1.1659   30.526   1.6988   25.107   3.7171   55.179   1.5394   49.728   3.7375 5.451252 4.042062 
1 1 1    1   37   17 o   84.915   1.9326   72.699   1.7812   72.671   2.5252   72.766   6.0457   85.140   1.4830   84.689   3.5694 0.4516830 3.865161 
1 1 1    1   37   18 o   35.832   2.4559   12.373   0.9246   11.542   1.2657   14.629   3.4314   33.899   1.8668   37.765   4.5431 -3.865704 4.911722 
1 1 1    1   37   19 o   24.199   2.3256   5.7592   0.7444   3.7079   1.2349   8.8719   1.8739   18.821   3.4057   29.577   3.1679 -10.75560 4.651253 
1 1 1    1   37   20 o   22.582   2.8651   5.2079   0.8649   4.6049   1.4653   6.0764   2.1105   21.264   3.4456   23.899   4.5786 -2.635611 5.730283 
1 1 1    1   37   21 o   42.112   1.6908   17.709   0.9807   16.380   1.6957   19.532   2.3255   40.309   2.1034   43.914   2.6478 -3.604813 3.381580 
1 1 1    1   37   22 o   30.848   2.2180   10.198   0.8545   11.701   1.4100   7.8858   2.1688   34.055   2.0703   27.641   3.9233 6.414253 4.435985 
1 1 1    1   37   23 o   27.713   2.1377   7.8251   0.8248   7.6308   1.4868   8.0671   1.8524   27.385   2.7147   28.041   3.3030 -0.6561470 4.275449 
1 1 1    1   37   24 f   17.415   3.6855   3.3148   0.9684   3.3485   1.7265   3.2717   2.2057   17.453   4.7991   17.377   5.5947 0.7515526E-01 7.371051 
1 1 1    1   37   25 o   37.465   1.9563   14.227   0.9448   13.824   1.5053   14.905   2.5375   36.952   2.0368   37.978   3.3407 -1.026402 3.912640 
1 1 1    1   37   26 o   26.631   2.8950   7.6215   1.0266   7.9104   1.8248   7.2499   2.3470   27.624   3.3029   25.639   4.7555 1.985014 5.789963 
1 1 1    1   37   27 o   25.209   2.5783   6.5017   0.8853   5.5695   1.4776   7.8950   2.2088   23.156   3.1905   27.261   4.0511 -4.104889 5.156632 
1 1 1    1   37   28 o   11.642   3.3795   0.7478   0.8930   0.9769   1.8125   0.5253   1.7603   12.078   4.8694   11.206   4.6874 0.8721094 6.758916 
1 1 1    1   37   29 o   24.109   3.1665   6.0231   0.9456   4.5005   1.4346   8.9672   2.7740   20.307   3.6665   27.912   5.1636 -7.604420 6.332975 
1 1 1    1   37   30 o   50.435   1.8075   26.285   1.2696   25.949   2.3009   26.699   2.8324   50.243   2.2898   50.626   2.7973 -0.3828354 3.615006 
1 1 1    1   37   31 o   26.142   3.2835   7.5667   1.0775   6.7738   1.6957   8.9487   2.9553   25.177   3.3677   27.108   5.6378 -1.931496 6.567055 
1 1 1    1   37   32 o   13.433   4.2270   0.7656   1.3270  -0.2765   1.9446   3.0044   4.1779   10.198   4.5783   16.668   7.1069 -6.469724 8.453900 
1 1 1    1   37   33 o   13.616   3.9634   1.6349   1.2013   1.1612   2.1012   2.2671   2.8047   12.420   5.1534   14.811   6.0230 -2.390578 7.926856 
1 1 1    1   37   34 o   20.894   3.6668   5.5072   1.0486   5.8675   1.6466   4.8753   2.8877   23.066   3.5693   18.721   6.4064 4.344757 7.333624 
1 1 1    1   38    0 o   54.097   1.1812   29.285   1.2780   29.285   1.2780  ?   ?    54.097   1.1812  ?   ?       ?      ? 
1 1 1    1   38    1 o   75.414   1.2607   56.918   1.9016   56.918   1.9016  ?   ?    75.414   1.2607  ?   ?       ?      ? 
1 1 1    1   38    2 o   21.677   2.4456   4.6017   0.6238   4.1748   0.9247   5.4866   1.9169   20.406   2.2657   22.948   4.3349 -2.541412 4.891296 
1 1 1    1   38    3 o   88.928   1.6322   79.066   1.7559   78.576   2.6573   80.022   5.1763   88.592   1.4997   89.264   2.8995 -0.6716309 3.264359 
1 1 1    1   38    4 o   69.205   1.3832   47.553   1.1684   46.596   1.7725   49.404   3.4283   68.231   1.2989   70.178   2.4426 -1.947136 2.766495 
1 1 1    1   38    5 f   44.424   1.6385   19.044   0.8460   17.750   1.2227   21.949   2.7464   42.107   1.4519   46.741   2.9379 -4.634232 3.277027 
1 1 1    1   38    6 o   10.408   2.9576   0.5251   0.5936   0.7434   0.8694   0.0553   1.8708   9.5659   3.4912   11.251   4.7751 -1.685084 5.915188 
1 1 1    1   38    7 o  119.019   2.0514  142.245   2.9533  141.917   4.4759  142.882   8.6815  118.998   1.8807  119.040   3.6465 -0.4212189E-01 4.102875 
1 1 1    1   38    8 o   49.601   1.5320   23.551   0.8709   21.707   1.2442   27.854   2.9030   46.562   1.3360   52.641   2.7574 -6.078339 3.064033 
1 1 1    1   38    9 f   78.917   1.5414   62.310   1.5140   61.867   2.3439   63.117   4.2762   78.593   1.4912   79.241   2.6982 -0.6476669 3.082874 
1 1 1    1   38   10 o   36.723   1.9266   14.700   0.8091   17.013   1.2534   10.488   2.2825   41.211   1.5207   32.236   3.5403 8.975662 3.853110 
1 1 1    1   38   11 o   52.822   1.8072   28.273   1.0571   28.622   1.5206   27.479   3.4683   53.456   1.4223   52.189   3.3228 1.267170 3.614456 
1 1 1    1   38   12 o   42.768   1.9440   18.439   0.9085   18.478   1.2933   18.346   3.0536   42.944   1.5058   42.593   3.5846 0.3502960 3.888014 
1 1 1    1   38   13 o   24.377   2.7789   6.7051   0.7149   7.6370   1.0598   4.7739   2.1965   27.587   1.9209   21.167   5.2154 6.420120 5.557868 
1 1 1    1   38   14 o   80.340   1.8863   65.373   1.6700   65.916   2.3931   64.119   5.5265   81.098   1.4754   79.582   3.4722 1.515488 3.772678 
1 1 1    1   38   15 o   64.750   1.8135   43.789   1.4054   47.232   2.1750   37.500   3.9721   68.628   1.5846   60.873   3.2626 7.755737 3.627079 
1 1 1    1   38   16 o   58.031   1.9041   33.365   1.2247   32.471   1.7418   35.482   4.1257   56.907   1.5304   59.154   3.4872 -2.247639 3.808267 
1 1 1    1   38   17 o   14.249   3.5775   1.6773   0.8455   2.1811   1.2104   0.5100   2.8047   14.410   4.0388   14.088   5.9062 0.3217449 7.155064 
1 1 1    1   38   18 o   18.128   3.5373   3.4210   0.9066   4.3530   1.2687   1.0875   3.1764   20.726   3.0608   15.530   6.3782 5.195574 7.074554 
1 1 1    1   38   19 o   33.179   2.7072   10.964   0.8758   10.644   1.1735   11.904   3.4529   32.543   1.8030   33.816   5.1055 -1.273159 5.414490 
1 1 1    1   38   20 o   53.999   1.4871   28.517   1.0638   25.335   1.7080   33.770   2.8201   50.201   1.7012   57.798   2.4396 -7.597095 2.974204 
1 1 1    1   38   21 o   37.312   1.6797   13.962   0.8786   12.389   1.5944   15.891   1.9569   35.010   2.2770   39.613   2.4700 -4.603180 3.359397 
1 1 1    1   38   22 o   14.285   3.4340   1.4792   0.8986  -0.2826   1.5268   3.9997   2.1842   9.5077   4.1763   19.061   5.4524 -9.553691 6.868097 
1 1 1    1   38   23 o   19.007   2.8703   3.9058   0.7460   4.3254   1.3302   3.3700   1.6988   20.500   3.2443   17.514   4.7361 2.986221 5.740697 
1 1 1    1   38   24 o   64.436   1.5059   41.913   1.3517   40.486   2.4330   43.696   3.0413   63.286   1.9223   65.587   2.3185 -2.301170 3.011731 
1 1 1    1   38   25 f   21.246   3.4274   4.9751   0.9876   4.5619   1.7234   5.5296   2.3132   20.381   4.3554   22.111   5.2933 -1.730015 6.854815 
1 1 1    1   38   26 o   42.552   2.0157   18.676   1.1488   18.807   1.9415   18.487   2.8140   42.964   2.2594   42.140   3.3388 0.8247108 4.031486 
1 1 1    1   38   27 o   26.162   3.0469   7.4094   1.0722   6.9827   1.8770   7.9780   2.5006   25.706   3.6509   26.619   4.8790 -0.9131260 6.093728 
1 1 1    1   38   28 o   12.378   3.5139   0.9487   0.9647   0.0061   1.8586   1.9661   2.0060   10.626   4.6381   14.130   5.2800 -3.503778 7.027818 
1 1 1    1   38   29 o   23.089   3.3939   6.7996   1.0075   8.8504   1.5852   3.2225   2.7648   29.219   2.7126   16.959   6.2223 12.26021 6.787823 
1 1 1    1   38   30 o   23.318   3.5399   6.1344   1.0715   4.8968   1.7234   8.1684   2.8324   20.724   4.3018   25.913   5.6230 -5.189285 7.079833 
1 1 1    1   38   31 o   41.298   1.7957   17.909   1.0199   18.767   1.8340   16.835   2.2979   42.663   2.1494   39.933   2.8771 2.729645 3.591333 
1 1 1    1   38   32 o   14.720   3.9505   2.3161   1.1122   1.5544   1.9476   3.3300   2.5928   12.930   5.1070   16.510   6.0287 -3.579736 7.901084 
1 1 1    1   38   33 o   13.262   3.7211   1.2410   1.1732   2.9215   2.0122  -1.1090   2.8140   15.405   5.3412   11.118   5.1824 4.286770 7.442146 
1 1 1    1   38   34 o   21.444   3.5015   5.7731   1.0283   5.9566   1.8340   5.5388   2.3409   22.445   4.2402   20.443   5.5735 2.002068 7.003062 
1 1 1    1   39    0 o   43.015   1.1534   18.518   0.9923   18.518   0.9923  ?   ?    43.015   1.1534  ?   ?       ?      ? 
1 1 1    1   39    1 o   55.756   1.1736   31.113   1.3087   31.113   1.3087  ?   ?    55.756   1.1736  ?   ?       ?      ? 
1 1 1    1   39    2 o   53.686   1.2360   28.849   1.3271   28.849   1.3271  ?   ?    53.686   1.2360  ?   ?       ?      ? 
1 1 1    1   39    3 o   57.275   1.5118   32.862   1.0180   32.791   1.5114   33.009   3.1181   57.231   1.3205   57.318   2.7200 -0.8717346E-01 3.023537 
1 1 1    1   39    4 o   38.095   1.8522   14.858   0.7867   15.308   1.1428   13.864   2.5252   39.097   1.4615   37.092   3.4040 2.005547 3.704426 
1 1 1    1   39    5 o   35.864   2.0212   13.333   0.7452   13.839   1.0414   12.058   2.6204   37.176   1.4006   34.553   3.7919 2.623413 4.042328 
1 1 1    1   39    6 o   32.462   2.1653   10.618   0.7497   10.632   1.0537   10.583   2.5989   32.577   1.6172   32.347   4.0173 0.2301674 4.330597 
1 1 1    1   39    7 o   29.441   2.2280   8.5716   0.7164   8.3435   1.0107   9.1269   2.4607   28.853   1.7514   30.028   4.0973 -1.175200 4.455899 
1 1 1    1   39    8 o   47.715   1.6040   23.420   0.9357   24.760   1.4592   21.025   2.6081   49.719   1.4674   45.712   2.8528 4.007435 3.208096 
1 1 1    1   39    9 o   43.771   1.7686   19.015   0.9176   18.549   1.3609   19.980   2.8170   43.024   1.5815   44.518   3.1639 -1.493256 3.537208 
1 1 1    1   39   10 o   48.590   1.5154   22.172   0.9054   18.881   1.3363   29.089   2.8078   43.407   1.5393   53.774   2.6107 -10.36731 3.030744 
1 1 1    1   39   11 o   43.389   1.9360   18.391   0.8994   17.633   1.2503   20.334   3.2041   41.949   1.4903   44.829   3.5737 -2.879963 3.871971 
1 1 1    1   39   12 o   46.112   2.0563   20.654   1.0328   19.547   1.4438   23.436   3.6280   44.153   1.6350   48.071   3.7736 -3.918034 4.112569 
1 1 1    1   39   13 o   19.257   2.8964   4.6452   0.6793   6.2147   0.9738   1.0260   2.2456   24.877   1.9573   13.636   5.4521 11.24119 5.792764 
1 1 1    1   39   14 o   71.882   1.7008   51.724   1.4544   51.155   2.1719   52.878   4.4022   71.428   1.5203   72.336   3.0429 -0.9076080 3.401532 
1 1 1    1   39   15 o   29.592   2.6983   8.3884   0.8896   7.6124   1.2472   10.319   3.1027   27.507   2.2671   31.677   4.8974 -4.170082 5.396677 
1 1 1    1   39   16 o   30.614   2.6787   9.4747   0.9604   9.3297   1.4193   9.7782   2.9706   30.434   2.3317   30.794   4.8233 -0.3602772 5.357380 
1 1 1    1   39   17 o   23.418   3.3498   5.6338   0.8719   5.4282   1.2411   6.1194   2.9307   23.178   2.6773   23.657   6.1413 -0.4792824 6.699523 
1 1 1    1   39   18 o   19.026   3.8510   3.7729   0.9724   4.0765   1.3793   3.0474   3.2963   19.683   3.6409   18.368   6.7871 1.314678 7.702034 
1 1 1    1   39   19 o   42.672   2.3546   17.563   1.1050   16.088   1.5421   21.292   3.8984   39.972   1.9290   45.373   4.2959 -5.400688 4.709152 
1 1 1    1   39   20 o   10.283   3.4196  -1.0830   0.8997  -1.1121   1.2472  -1.0076   3.2287   7.3930   3.4477   13.172   5.9067 -5.779176 6.839224 
1 1 1    1   39   21 o   26.310   2.2793   7.0895   0.7968   7.0810   1.3271   7.1025   1.9937   26.414   2.5121   26.206   3.8039 0.2076702 4.558583 
1 1 1    1   39   22 o   28.528   2.5793   8.4388   1.0051   8.4480   1.7510   8.4265   2.3593   28.698   3.0508   28.358   4.1599 0.3407516 5.158681 
1 1 1    1   39   23 o   45.020   1.6850   20.590   1.0674   20.373   2.0122   20.834   2.2733   44.809   2.2452   45.231   2.5130 -0.4212875 3.369904 
1 1 1    1   39   24 o   41.916   1.9272   18.097   1.0687   18.509   1.7848   17.483   2.6634   42.718   2.0891   41.113   3.2391 1.604824 3.854357 
1 1 1    1   39   25 o   37.552   2.2449   14.835   1.1036   15.701   1.8463   13.548   2.7433   39.234   2.3529   35.871   3.8238 3.362785 4.489758 
1 1 1    1   39   26 o   37.056   2.1791   13.650   1.0779   11.099   1.7265   17.888   2.8692   32.845   2.6282   41.266   3.4765 -8.421059 4.358151 
1 1 1    1   39   27 o   14.729   3.8362   1.9251   1.0721   0.5161   1.8647   3.8308   2.5221   11.394   4.7979   18.065   5.9872 -6.671071 7.672434 
1 1 1    1   39   28 o   19.862   3.6449   4.5664   0.9941   4.5496   1.6282   4.5926   2.5528   20.198   4.1726   19.526   5.9775 0.6721992 7.289827 
1 1 1    1   39   29 o   30.200   2.8739   10.302   1.1339   12.346   2.1166   7.9442   2.4422   34.206   3.0940   26.195   4.8440 8.010881 5.747806 
1 1 1    1   39   30 o   56.008   1.9535   32.649   1.4947   31.304   2.5713   34.517   3.5697   55.006   2.3372   57.009   3.1308 -2.002182 3.907000 
1 1 1    1   39   31 o   38.217   1.9548   15.614   1.0182   17.289   1.8463   13.554   2.2702   40.860   2.2593   35.574   3.1908 5.285309 3.909684 
1 1 1    1   39   32 o   22.536   3.6245   6.6478   1.1292   8.1408   1.8309   4.2455   2.9460   27.358   3.3462   17.714   6.4304 9.644131 7.248955 
1 1 1    1   39   33 o   28.038   2.7241   8.8033   1.0763   7.8551   2.0244   9.8795   2.2979   26.454   3.8264   29.623   3.8785 -3.169409 5.448291 
1 1 1    1   40    0 o   33.045   1.3201   10.933   0.8724   10.933   0.8724  ?   ?    33.045   1.3201  ?   ?       ?      ? 
1 1 1    1   40    1 o   40.621   1.1987   16.518   0.9738   16.518   0.9738  ?   ?    40.621   1.1987  ?   ?       ?      ? 
1 1 1    1   40    2 o   67.265   1.2011   45.294   1.6159   45.294   1.6159  ?   ?    67.265   1.2011  ?   ?       ?      ? 
1 1 1    1   40    3 o   24.399   2.8699   5.7649   0.7050   5.3084   0.9585   7.0349   2.6665   23.003   2.0833   25.794   5.3484 -2.790724 5.739775 
1 1 1    1   40    4 o   39.232   1.7110   15.543   0.8081   15.722   1.2257   15.197   2.3716   39.616   1.5470   38.848   3.0524 0.7677727 3.422005 
1 1 1    1   40    5 f   47.768   1.6030   22.114   0.9054   20.641   1.3240   25.301   2.8631   45.395   1.4584   50.142   2.8550 -4.747147 3.205909 
1 1 1    1   40    6 o   10.839   3.1437   0.2264   0.7013  -0.4577   1.0783   1.4991   2.0060   7.6748   3.4282   14.004   5.2706 -6.329233 6.287435 
1 1 1    1   40    7 o   96.623   1.7379   94.361   2.0527   95.548   3.1519   92.145   5.8859   97.640   1.6140   95.605   3.0783 2.034950 3.475739 
1 1 1    1   40    8 o   20.676   3.2191   4.2042   0.7471   3.8676   1.0476   5.0411   2.6051   19.604   2.6718   21.747   5.8576 -2.143324 6.438181 
1 1 1    1   40    9 o   53.234   1.8128   29.448   1.1465   31.430   1.7572   25.728   3.2993   55.998   1.5690   50.471   3.2685 5.526577 3.625602 
1 1 1    1   40   10 o   50.594   1.6981   26.058   1.0107   26.668   1.5145   24.834   3.0382   51.586   1.4679   49.602   3.0626 1.983269 3.396189 
1 1 1    1   40   11 o   35.357   2.1312   11.478   0.9070   9.2590   1.3056   16.527   2.9706   30.353   2.1507   40.360   3.6801 -10.00735 4.262479 
1 1 1    1   40   12 o   18.420   3.5111   3.3468   0.7125   3.3915   0.9308   3.2010   3.0382   18.349   2.5364   18.490   6.5481 -0.1412697 7.022201 
1 1 1    1   40   13 o   59.604   1.7808   37.180   1.2785   40.394   1.9937   31.436   3.5635   63.466   1.5707   55.741   3.1965 7.725056 3.561558 
1 1 1    1   40   14 o   33.353   2.7010   10.807   0.9487   10.141   1.3025   12.595   3.4929   31.761   2.0505   34.945   4.9976 -3.184824 5.401914 
1 1 1    1   40   15 o   31.556   2.9833   10.662   0.9681   11.139   1.3855   9.5539   3.2133   33.275   2.0818   29.836   5.5915 3.438892 5.966513 
1 1 1    1   40   16 o   17.147   3.3887   3.0225   0.7998   3.6157   1.1244   1.5606   2.7709   18.891   2.9759   15.404   6.0891 3.487024 6.777425 
1 1 1    1   40   17 o   28.258   3.6622   8.0679   1.0383   7.5479   1.4100   9.5201   3.9383   27.321   2.5805   29.194   6.8547 -1.873178 7.324351 
1 1 1    1   40   18 o   40.428   2.5151   17.214   1.1118   17.977   1.6097   15.511   3.5942   42.255   1.9048   38.601   4.6556 3.654236 5.030228 
1 1 1    1   40   19 o   16.503   3.1181   2.2806   0.9851   4.8630   1.4039  -3.7939   3.3024   21.810   3.2184   11.196   5.3416 10.61466 6.236261 
1 1 1    1   40   20 o   32.274   3.1153   9.6823   1.0613   8.1377   1.4285   14.147   4.1288   28.313   2.5227   36.236   5.6970 -7.923368 6.230578 
1 1 1    1   40   21 o   26.349   4.1157   8.5110   0.9567   9.2682   1.2134   5.6893   4.5220   30.276   2.0040   22.423   7.9838 7.852480 8.231479 
1 1 1    1   40   22 o   23.331   4.0246   6.4292   1.1240   7.3390   1.5514   4.0366   4.0796   26.766   2.8980   19.896   7.5093 6.869459 8.049124 
1 1 1    1   40   23 o   47.222   1.5041   22.469   0.9693   21.611   1.6620   23.670   2.3255   46.246   1.7969   48.198   2.4125 -1.951599 3.008101 
1 1 1    1   40   24 o   36.699   2.0516   13.204   0.9718   11.216   1.5022   16.847   2.7525   33.187   2.2632   40.211   3.4226 -7.023674 4.103187 
1 1 1    1   40   25 o   23.721   3.5113   6.2977   1.1147   6.3130   1.8985   6.2761   2.7003   24.378   3.8939   23.063   5.8443 1.314871 7.022641 
1 1 1    1   40   26 o   17.823   3.6253   3.5682   0.9333   2.8723   1.5790   4.5742   2.2825   15.953   4.6598   19.693   5.5549 -3.740481 7.250558 
1 1 1    1   40   27 o   25.039   3.4551   7.0508   1.1643   6.0303   2.0705   8.3620   2.6604   23.090   4.6468   26.988   5.1144 -3.897707 6.910119 
1 1 1    1   40   28 o   30.112   2.5126   8.9445   0.9700   6.6847   1.4653   13.369   2.8692   25.268   2.8996   34.955   4.1041 -9.687687 5.025127 
1 1 1    1   40   29 o   17.846   3.8147   3.7868   1.0504   2.6542   1.8954   5.1947   2.3562   15.182   5.1903   20.510   5.5918 -5.327439 7.629384 
1 1 1    1   40   30 o   12.696   3.7789   1.1467   1.0651   0.8479   1.6865   1.6589   2.8907   11.229   4.6354   14.162   5.9693 -2.933404 7.557735 
1 1 1    1   40   31 o   12.941   3.8924   1.0898   1.2299   1.4438   2.0552   0.5622   3.0628   12.777   5.1711   13.105   5.8192 -0.3280783 7.784851 
1 1 1    1   40   32 o   19.192   3.4794   4.6073   0.9760   5.7231   1.8739   3.3946   2.0367   22.006   4.4133   16.377   5.3803 5.629250 6.958795 
1 1 1    1   41    0 o   41.117   1.1954   16.927   0.9830   16.927   0.9830  ?   ?    41.117   1.1954  ?   ?       ?      ? 
1 1 1    1   41    1 o   21.453   1.9546   4.6172   0.8387   4.6172   0.8387  ?   ?    21.453   1.9546  ?   ?       ?      ? 
1 1 1    1   41    2 o   68.085   1.2228   46.415   1.6650   46.415   1.6650  ?   ?    68.085   1.2228  ?   ?       ?      ? 
1 1 1    1   41    3 o   42.587   1.8013   18.306   0.8865   18.426   1.3056   18.051   2.7617   42.882   1.5223   42.291   3.2651 0.5910873 3.602577 
1 1 1    1   41    4 o   36.443   1.9203   13.676   0.7958   14.214   1.1735   12.543   2.4730   37.661   1.5580   35.224   3.5103 2.436935 3.840516 
1 1 1    1   41    5 o   36.167   1.9621   11.388   0.7892   8.8658   1.0752   18.349   2.9676   29.731   1.8082   42.602   3.4829 -12.87050 3.924289 
1 1 1    1   41    6 o   23.019   3.1665   5.5342   0.7520   5.5880   1.0414   5.3944   2.7064   23.585   2.2078   22.453   5.9357 1.131760 6.333010 
1 1 1    1   41    7 o   9.5856   2.9800  -0.0274   0.5843  -0.0829   0.8049   0.1198   2.1320   7.1564   3.0870   12.015   5.0983 -4.858538 5.960005 
1 1 1    1   41    8 o   52.954   1.8477   28.392   1.1723   28.711   1.7725   27.768   3.4621   53.507   1.6564   52.401   3.3035 1.105881 3.695500 
1 1 1    1   41    9 o   17.575   3.2590   3.1922   0.7623   3.4714   1.1305   2.6143   2.3409   18.537   3.0492   16.612   5.7608 1.925024 6.518044 
1 1 1    1   41   10 o   70.642   1.8186   51.410   1.5036   53.616   2.2610   47.032   4.4882   73.123   1.5460   68.161   3.2924 4.962654 3.637285 
1 1 1    1   41   11 o   59.980   1.8930   36.016   1.2209   35.660   1.7172   36.892   4.2240   59.645   1.4396   60.316   3.5016 -0.6708260 3.785937 
1 1 1    1   41   12 o   32.068   2.9895   10.733   0.9326   10.838   1.2841   10.454   3.4068   32.845   1.9548   31.292   5.6505 1.552551 5.979072 
1 1 1    1   41   13 o   37.791   2.0418   13.300   0.8863   11.449   1.2503   17.805   3.0443   33.759   1.8518   41.824   3.6395 -8.064915 4.083535 
1 1 1    1   41   14 o   52.364   2.3415   27.013   1.1612   26.180   1.5360   29.596   4.7585   51.083   1.5034   53.645   4.4352 -2.562767 4.683054 
1 1 1    1   41   15 o   16.357   3.9399   2.2990   0.9107   1.4346   1.2933   4.3561   3.0781   12.369   4.2827   20.344   6.6143 -7.974451 7.879790 
1 1 1    1   41   16 o   53.893   2.1809   28.444   1.2017   27.147   1.6343   32.047   4.5404   51.989   1.5718   55.797   4.0687 -3.808132 4.361699 
1 1 1    1   41   17 o   10.605   3.4491  -1.2298   0.9871   0.1720   1.3271  -5.2992   3.8523   9.6271   4.0505   11.582   5.5838 -1.955082 6.898266 
1 1 1    1   41   18 o   12.854   3.4414   1.0931   0.7147   1.6374   0.9216  -0.7864   3.1826   12.455   3.5351   13.254   5.9057 -0.7986994 6.882897 
1 1 1    1   41   19 f   40.009   2.6516   16.227   1.0624   15.848   1.4438   17.280   4.0212   39.650   1.8207   40.368   4.9808 -0.7174149 5.303107 
1 1 1    1   41   20 o   74.366   2.4396   60.527   1.7944   64.791   2.5037   49.739   6.3345   80.221   1.5605   68.511   4.6230 11.71001 4.879231 
1 1 1    1   41   21 o   21.372   3.7061   5.4936   1.1210   7.4127   1.5759   0.7649   3.8830   26.890   2.9303   15.854   6.8084 11.03636 7.412235 
1 1 1    1   41   22 o   23.113   4.1007   5.2492   0.9712   4.4145   1.2657   8.0026   4.1748   20.698   3.0575   25.529   7.6103 -4.830851 8.201466 
1 1 1    1   41   23 o   26.322   4.2908   7.1058   1.2209   5.8737   1.6558   10.565   4.6479   23.726   3.4894   28.918   7.8400 -5.192369 8.581508 
1 1 1    1   41   24 o   17.256   3.4742   2.9924   0.9571   0.8540   1.6220   6.0703   2.3347   11.485   4.6162   23.027   5.1932 -11.54204 6.948321 
1 1 1    1   41   25 o   14.933   3.8152   2.2930   1.0182   2.3470   1.7510   2.2180   2.4330   14.730   4.9887   15.137   5.7737 -0.4066277 7.630438 
1 1 1    1   41   26 o   22.994   3.5166   6.3219   1.1194   8.1162   1.9753   3.9752   2.5835   27.664   3.5701   18.323   6.0597 9.341717 7.033163 
1 1 1    1   41   27 o   13.732   3.8547   1.5668   1.0382   1.8309   1.5452   1.0260   3.1642   13.215   4.6709   14.250   6.1335 -1.034765 7.709491 
1 1 1    1   41   28 o   27.034   2.8960   8.0299   0.9442   7.8029   1.4684   8.4388   2.6450   27.344   2.6851   26.723   5.1319 0.6209450 5.791920 
1 1 1    1   41   29 f   36.355   2.5738   14.241   1.2041   13.569   1.9169   15.375   3.2379   35.942   2.6667   36.768   4.4031 -0.8262138 5.147649 
1 1 1    1   41   30 o   16.685   3.6026   3.3936   0.9402   3.8492   1.7818   2.8846   1.9907   17.853   4.8604   15.516   5.3190 2.337733 7.205187 
1 1 1    1   41   31 o   41.593   2.4392   19.115   1.3900   20.684   2.5283   17.200   3.0874   44.062   2.8690   39.125   3.9455 4.937187 4.878348 
1 1 1    1   41   32 o   11.269   3.4813   0.4543   1.0364  -0.2089   1.8678   1.2810   2.3286   9.9079   4.4655   12.630   5.3421 -2.722075 6.962652 
1 1 1    1   42    0 o   31.520   1.4912   9.9563   0.9400   9.9563   0.9400  ?   ?    31.520   1.4912  ?   ?       ?      ? 
1 1 1    1   42    1 o   42.344   1.2079   17.956   1.0230   17.956   1.0230  ?   ?    42.344   1.2079  ?   ?       ?      ? 
1 1 1    1   42    2 o   38.837   1.4475   15.114   1.1244   15.114   1.1244  ?   ?    38.837   1.4475  ?   ?       ?      ? 
1 1 1    1   42    3 o   58.036   1.2016   33.731   1.3947   33.731   1.3947  ?   ?    58.036   1.2016  ?   ?       ?      ? 
1 1 1    1   42    4 o   32.972   2.1091   9.8070   0.7928   7.9995   1.1028   14.429   2.8201   28.228   1.9534   37.717   3.7385 -9.488459 4.218117 
1 1 1    1   42    5 o   46.851   1.9679   22.945   1.0161   24.247   1.4807   20.097   3.2379   49.182   1.5053   44.519   3.6366 4.663837 3.935794 
1 1 1    1   42    6 o   36.874   2.1081   14.128   0.8057   14.650   1.1305   12.832   2.8047   38.230   1.4786   35.518   3.9484 2.712067 4.216119 
1 1 1    1   42    7 o   41.982   2.0886   17.951   0.9374   18.165   1.3240   17.434   3.2102   42.562   1.5554   41.402   3.8769 1.159641 4.177287 
1 1 1    1   42    8 o   36.151   1.8095   12.528   0.7946   11.213   1.1735   15.286   2.4607   33.427   1.7553   38.876   3.1648 -5.449120 3.618984 
1 1 1    1   42    9 o   11.940   3.4287   0.7245   0.6993   0.9308   0.9308   0.1014   2.8109   10.250   3.6250   13.630   5.8209 -3.379109 6.857336 
1 1 1    1   42   10 o   28.316   3.2005   8.4794   0.9089   8.6354   1.2687   8.0855   3.2041   29.301   2.1650   27.331   6.0238 1.970592 6.401058 
1 1 1    1   42   11 o   30.207   2.9602   9.9463   0.9134   10.651   1.3148   8.3435   2.9921   32.546   2.0199   27.869   5.5652 4.677294 5.920407 
1 1 1    1   42   12 o   22.499   3.6504   5.3845   0.7285   5.5081   0.9216   4.9183   3.4775   23.405   1.9688   21.594   7.0303 1.810711 7.300805 
1 1 1    1   42   13 o   51.612   1.9339   26.754   1.1649   26.413   1.7172   27.473   3.6219   51.285   1.6742   51.939   3.4867 -0.6542320 3.867786 
1 1 1    1   42   14 o   26.995   3.7138   9.0565   0.9467   10.494   1.2841   5.0227   3.6035   32.288   1.9885   21.703   7.1565 10.58425 7.427640 
1 1 1    1   42   15 o   35.325   2.4088   11.696   0.9425   10.171   1.3056   15.652   3.3884   31.768   2.0549   38.882   4.3573 -7.114023 4.817516 
1 1 1    1   42   16 o   19.357   3.5150   3.9266   0.8619   3.9905   1.2503   3.7847   2.7740   19.776   3.1612   18.938   6.2791 0.8372459 7.029941 
1 1 1    1   42   17 o   33.810   3.2763   10.840   1.1261   9.4986   1.5022   14.856   4.4974   30.609   2.4538   37.011   6.0758 -6.401337 6.552600 
1 1 1    1   42   18 o   10.496   3.5113  -0.9677   0.9025  -0.5806   1.1919  -2.1750   3.7171   7.8604   3.5536   13.132   6.0572 -5.271138 7.022653 
1 1 1    1   42   19 o   15.016   3.8318   1.8351   1.0312   2.7525   1.4653  -0.3441   3.4806   15.905   4.4394   14.127   6.2469 1.778257 7.663651 
1 1 1    1   42   20 o   39.904   2.5093   15.100   1.0009   13.526   1.3302   19.885   4.0427   36.599   1.8173   43.209   4.6781 -6.610794 5.018667 
1 1 1    1   42   21 o   22.575   3.8822   6.1405   1.0815   7.2315   1.5022   3.3362   3.8615   26.545   2.8295   18.606   7.2304 7.939457 7.764324 
1 1 1    1   42   22 f   16.720   4.6920   2.1329   1.1607   1.1366   1.5206   5.3453   4.9029   11.876   4.5545   21.564   8.2047 -9.688052 9.384076 
1 1 1    1   42   23 o   16.948   4.3317   2.6732   0.9824   2.6757   1.2349   2.6634   4.8046   15.575   3.9555   18.322   7.7077 -2.746060 8.663448 
1 1 1    1   42   24 o   20.142   4.5867   4.4811   1.2243   3.9997   1.6681   5.8091   4.6019   18.829   4.4871   21.456   8.0011 -2.627302 9.173420 
1 1 1    1   42   25 f   17.446   4.0527   3.1419   0.9315   3.4468   1.1704   1.9538   4.5619   17.825   3.4050   17.067   7.3555 0.7582684 8.105353 
1 1 1    1   42   26 o   12.496   3.7451   0.7598   1.1052   0.5652   1.8770   1.0383   2.6880   11.412   4.8101   13.580   5.7416 -2.167768 7.490170 
1 1 1    1   42   27 o   38.678   2.2046   15.884   1.1432   16.168   1.9476   15.480   2.7679   39.497   2.4656   37.859   3.6555 1.637909 4.409257 
1 1 1    1   42   28 o   10.337   3.4834  -1.5353   1.1633  -1.9538   1.7756  -0.7404   3.3731   8.0971   3.8760   12.577   5.7891 -4.479677 6.966849 
1 1 1    1   42   29 o   25.743   3.5926   7.7019   1.2245   5.9535   2.0582   10.270   3.0228   22.442   4.7333   29.044   5.4057 -6.602266 7.185143 
1 1 1    1   42   30 o   26.750   2.5624   7.8768   0.9627   7.5663   1.7879   8.2391   2.0859   26.334   3.3946   27.166   3.8392 -0.8313637 5.124727 
1 1 1    1   42   31 o   14.144   3.6715   2.0885   1.0537   3.8308   2.1135   0.3564   2.1012   17.148   5.4722   11.140   4.8964 6.007977 7.342953 
1 1 1    1   43    0 o   65.247   1.3089   42.655   1.7080   42.655   1.7080  ?   ?    65.247   1.3089  ?   ?       ?      ? 
1 1 1    1   43    1 f   6.2204   2.7826  -0.3133   0.7127  -0.3133   0.7127  ?   ?    6.2204   2.7826  ?   ?       ?      ? 
1 1 1    1   43    2 o   18.999   2.4415   3.6342   0.9277   3.6342   0.9277  ?   ?    18.999   2.4415  ?   ?       ?      ? 
1 1 1    1   43    3 o   62.143   1.1864   38.680   1.4746   38.680   1.4746  ?   ?    62.143   1.1864  ?   ?       ?      ? 
1 1 1    1   43    4 o   19.378   3.5454   3.6032   0.7932   3.0659   1.0967   5.0074   2.8662   17.121   3.3213   21.634   6.2648 -4.512625 7.090718 
1 1 1    1   43    5 o   62.937   1.7329   39.149   1.2656   37.853   1.8463   41.973   4.0243   61.446   1.5024   64.427   3.1231 -2.981911 3.465702 
1 1 1    1   43    6 o   41.082   2.1323   17.857   0.9718   19.197   1.4316   15.025   3.0259   43.746   1.6362   38.417   3.9382 5.329067 4.264609 
1 1 1    1   43    7 o   48.440   1.7213   23.417   0.9360   23.074   1.3455   24.201   3.0751   47.978   1.4022   48.901   3.1441 -0.9236679 3.442669 
1 1 1    1   43    8 o   10.774   3.2167  -0.5310   0.7476  -1.7203   1.0998   1.9937   2.3347   6.1454   2.9678   15.403   5.7080 -9.258026 6.433433 
1 1 1    1   43    9 o   31.281   3.0389   10.622   0.8790   11.127   1.2012   9.2436   3.2778   33.282   1.8045   29.280   5.8037 4.002214 6.077754 
1 1 1    1   43   10 o   18.672   3.7380   3.2214   0.8161   2.4822   1.1121   5.2593   3.0659   15.305   3.6740   22.039   6.5108 -6.733191 7.475918 
1 1 1    1   43   11 o   14.226   2.9291   1.2778   0.8489   3.6096   1.2134  -4.1533   2.8262   18.557   3.3958   9.8952   4.7736 8.662245 5.858173 
1 1 1    1   43   12 o   30.276   3.0239   9.4680   0.9113   9.3389   1.2595   9.8058   3.2963   30.453   2.0680   30.099   5.6832 0.3540268 6.047792 
1 1 1    1   43   13 o   29.927   2.9100   9.8053   0.8731   10.445   1.2442   8.3005   2.9276   32.209   1.9314   27.645   5.4901 4.564548 5.819930 
1 1 1    1   43   14 o   27.087   3.8166   8.6216   0.8974   9.3051   1.1674   6.3498   3.8799   30.395   1.9203   23.778   7.3876 6.617006 7.633116 
1 1 1    1   43   15 o   22.669   3.4956   4.8869   0.8123   4.1349   1.0813   7.1578   3.2655   20.177   2.6797   25.162   6.4573 -4.985209 6.991234 
1 1 1    1   43   16 o   21.467   3.6503   4.3676   0.8866   3.2041   1.2227   7.4373   3.2256   17.321   3.6443   25.612   6.3261 -8.290663 7.300674 
1 1 1    1   43   17 o   32.889   3.3952   10.980   0.9970   10.362   1.3056   12.976   4.2179   32.012   2.0392   33.765   6.4769 -1.753460 6.790310 
1 1 1    1   43   18 o   11.396   3.5138  -0.4496   1.0151   0.9185   1.4346  -3.7601   3.4714   11.316   4.4051   11.476   5.4755 -0.1595640 7.027547 
1 1 1    1   43   19 o   25.601   3.6730   6.3887   1.0536   4.9828   1.4684   9.9594   3.7294   21.951   3.3447   29.251   6.5404 -7.299814 7.345998 
1 1 1    1   43   20 o   32.337   3.2922   10.715   1.1411   9.7628   1.6067   13.050   3.9383   30.900   2.5997   33.774   6.0493 -2.873522 6.584323 
1 1 1    1   43   21 o   28.018   4.1452   9.4181   1.1111   9.9625   1.4807   7.7814   4.4513   31.247   2.3693   24.789   7.9446 6.458210 8.290338 
1 1 1    1   43   22 f   25.486   4.1377   6.8483   1.2157   5.3975   1.7172   10.365   4.1626   22.227   4.0096   28.746   7.2393 -6.519073 8.275495 
1 1 1    1   43   23 o   11.224   3.7590  -0.9391   1.0624  -1.1274   1.4438  -0.4147   4.0212   7.9795   3.7166   14.469   6.5350 -6.489622 7.517983 
1 1 1    1   43   24 o   29.654   4.8596   10.571   1.4070   10.202   1.8340   11.787   6.0426   31.306   2.9291   28.002   9.2673 3.304205 9.719207 
1 1 1    1   43   25 o   22.935   4.6813   6.0253   1.3198   4.7954   1.8371   9.1638   4.6879   20.457   4.6017   25.412   8.1538 -4.954805 9.362660 
1 1 1    1   43   26 o   19.019   3.9062   3.7173   1.3854   6.2085   1.8217  -4.1933   5.7846   23.905   3.8102   14.132   6.8203 9.773497 7.812436 
1 1 1    1   43   27 o   17.031   4.7430   3.1243   1.4161   3.1734   1.8678   2.9706   5.8552   16.246   5.1401   17.817   7.9726 -1.570404 9.485956 
1 1 1    1   43   28 o   13.649   3.8407   1.7639   1.0981   1.8493   1.9200   1.6497   2.5651   13.431   5.1273   13.867   5.7196 -0.4365244 7.681313 
1 1 1    1   43   29 o   31.112   2.9829   11.168   1.1207   11.548   1.7940   10.537   2.9860   33.040   2.7150   29.184   5.3122 3.855291 5.965767 
1 1 1    1   43   30 o   11.800   3.8354  -0.2001   1.3327  -0.4147   2.1012   0.1720   3.6434   10.279   4.6729   13.321   6.0832 -3.041715 7.670787 
1 1 1    1   44    0 o   29.622   1.5815   8.8013   0.9370   8.8013   0.9370  ?   ?    29.622   1.5815  ?   ?       ?      ? 
1 1 1    1   44    1 o   8.1024   3.3179   0.2335   0.8571   0.2335   0.8571  ?   ?    8.1024   3.3179  ?   ?       ?      ? 
1 1 1    1   44    2 o   38.349   1.4059   14.743   1.0783   14.743   1.0783  ?   ?    38.349   1.4059  ?   ?       ?      ? 
1 1 1    1   44    3 o   32.287   1.4177   10.451   0.9155   10.451   0.9155  ?   ?    32.287   1.4177  ?   ?       ?      ? 
1 1 1    1   44    4 o   14.595   3.0653   2.2364   0.8663   2.2364   0.8663  ?   ?    14.595   3.0653  ?   ?       ?      ? 
1 1 1    1   44    5 o   35.106   2.4168   12.490   0.8630   12.457   1.1858   12.577   3.1703   35.227   1.6831   34.984   4.5311 0.2435188 4.833582 
1 1 1    1   44    6 o   11.002   3.2653   0.3889   0.7105   0.2519   1.0260   0.6973   2.3101   8.7839   3.6192   13.220   5.4360 -4.435685 6.530573 
1 1 1    1   44    7 o   56.669   1.8271   33.286   1.2069   34.965   1.8155   29.955   3.6004   59.032   1.5378   54.306   3.3149 4.725929 3.654226 
1 1 1    1   44    8 o   43.359   1.9949   19.447   0.9730   20.168   1.4254   17.897   3.0659   44.825   1.5900   41.893   3.6592 2.932171 3.989701 
1 1 1    1   44    9 o   14.026   3.7474   1.4526   0.8064   1.0537   1.1151   2.4945   2.9123   11.008   3.9602   17.044   6.3632 -6.035669 7.494872 
1 1 1    1   44   10 o   20.646   3.2993   4.7757   0.8220   5.4436   1.2042   3.3393   2.5897   23.201   2.5952   18.092   6.0669 5.109020 6.598661 
1 1 1    1   44   11 o   10.057   3.1589  -0.2503   0.7594   0.1536   1.0906  -1.1766   2.5006   8.7841   3.6827   11.330   5.1334 -2.546032 6.317728 
1 1 1    1   44   12 o   15.374   3.8397   2.0867   0.8559   1.9569   1.1796   2.4299   3.1181   13.659   4.0397   17.088   6.5310 -3.429480 7.679428 
1 1 1    1   44   13 o   10.010   4.0899   0.4270   1.2995   0.4270   1.2995  ?   ?    10.010   4.0899  ?   ?       ?      ? 
1 1 1    1   44   14 o   24.041   3.8160   6.8481   1.0274   7.8367   1.4285   4.3162   3.6587   27.783   2.5708   20.299   7.1861 7.484291 7.632066 
1 1 1    1   44   15 o   14.137   3.7046   1.4811   0.9457   2.2794   1.3302  -0.4823   3.2717   14.609   4.2800   13.666   6.0479 0.9431314 7.409155 
1 1 1    1   44   16 o   31.137   3.2659   10.793   1.1024   11.529   1.6404   9.2836   3.3608   33.677   2.4356   28.597   6.0608 5.080145 6.531877 
1 1 1    1   44   17 o   15.899   4.4695   1.8660   1.0686   1.4531   1.3947   3.2195   4.5711   12.444   4.4336   19.355   7.7620 -6.911463 8.938992 
1 1 1    1   44   18 o   10.446   3.1788  -1.8531   1.0273   1.1735   1.4592  -9.0532   3.4714   11.889   4.4899   9.0023   4.5011 2.886713 6.357622 
1 1 1    1   44   19 o   20.796   3.7437   5.1838   0.9785   6.3498   1.2964   1.5944   3.9905   24.915   2.6016   16.678   7.0208 8.236551 7.487333 
1 1 1    1   44   20 o   20.412   4.2476   4.6586   1.1498   4.8384   1.5882   4.1871   4.1656   21.120   3.9070   19.704   7.5435 1.416208 8.495258 
1 1 1    1   44   21 o   25.139   4.1814   7.3289   1.2229   7.3667   1.7295   7.2376   4.1748   26.562   3.2557   23.716   7.7030 2.845377 8.362779 
1 1 1    1   44   22 o   26.911   4.4880   8.7162   1.1564   8.8043   1.4838   8.4050   5.2408   29.250   2.5364   24.572   8.6103 4.677633 8.976087 
1 1 1    1   44   23 o   15.658   4.6352   1.8295   1.0958   1.6404   1.3517   2.6388   5.7876   12.624   4.3776   18.693   8.1716 -6.069293 9.270311 
1 1 1    1   44   24 o   23.424   4.1232   6.6618   1.1357   6.9396   1.5575   5.9136   4.1933   25.733   3.0263   21.115   7.6711 4.618572 8.246460 
1 1 1    1   44   25 o   16.581   4.0374   2.4692   1.3242   4.3960   1.8063  -2.8232   4.9613   19.389   4.7003   13.774   6.5659 5.614837 8.074882 
1 1 1    1   44   26 o   23.776   3.6152   8.0475   1.3614   11.818   1.8248  -3.0290   5.3606   33.577   2.7173   13.975   6.7003 19.60264 7.230326 
1 1 1    1   44   27 o   15.120   4.7053   1.7983   1.3505   1.1028   1.7633   4.0735   5.7692   11.841   4.7909   18.399   8.0998 -6.557672 9.410608 
1 1 1    1   44   28 o   13.560   3.9896   0.7228   1.2122   2.2641   1.5329  -5.1026   5.7938   13.915   4.6677   13.205   6.4716 0.7102242 7.979288 
1 1 1    1   44   29 o   19.480   5.1506   5.1475   1.5489   3.4929   2.1443   9.4525   5.5787   16.517   5.5205   22.443   8.6970 -5.926174 10.30120 
1 1 1    1   45    0 o   47.077   1.3410   22.220   1.2626   22.220   1.2626  ?   ?    47.077   1.3410  ?   ?       ?      ? 
1 1 1    1   45    1 o   15.525   2.8361   2.5129   0.8479   2.5129   0.8479  ?   ?    15.525   2.8361  ?   ?       ?      ? 
1 1 1    1   45    2 o   53.299   1.2738   28.474   1.3578   28.474   1.3578  ?   ?    53.299   1.2738  ?   ?       ?      ? 
1 1 1    1   45    3 o   25.769   1.7226   6.6693   0.8878   6.6693   0.8878  ?   ?    25.769   1.7226  ?   ?       ?      ? 
1 1 1    1   45    4 o   7.7345   3.2253   0.1321   0.8294   0.1321   0.8294  ?   ?    7.7345   3.2253  ?   ?       ?      ? 
1 1 1    1   45    5 o   15.704   3.5759   2.2821   0.7561   1.8248   1.0721   3.3761   2.5651   13.218   3.8328   18.191   6.0380 -4.972185 7.151795 
1 1 1    1   45    6 o   49.329   1.9931   25.316   1.1210   26.530   1.6620   22.800   3.4437   51.401   1.6166   47.257   3.6436 4.144161 3.986150 
1 1 1    1   45    7 o   61.805   1.7728   38.393   1.3249   37.955   2.0029   39.251   3.9137   61.471   1.6292   62.138   3.1492 -0.6670761 3.545658 
1 1 1    1   45    8 o   12.761   3.2942   1.0340   0.7936   2.0183   1.1244  -1.3271   2.6972   13.826   3.8984   11.697   5.3113 2.129063 6.588394 
1 1 1    1   45    9 o   43.407   2.0743   18.859   1.0349   18.364   1.5053   19.946   3.3116   42.730   1.7614   44.084   3.7560 -1.353836 4.148538 
1 1 1    1   45   10 o   26.999   3.0486   8.4847   0.8313   9.6922   1.2104   5.8368   2.6542   31.016   1.9512   22.981   5.7767 8.035088 6.097285 
1 1 1    1   45   11 o   34.980   2.4905   12.201   0.9733   11.637   1.3855   13.532   3.2717   33.962   2.0398   35.998   4.5442 -2.036758 4.981004 
1 1 1    1   45   12 o   28.713   3.4514   8.9306   1.0378   9.0870   1.4776   8.5617   3.4867   29.936   2.4680   27.490   6.4466 2.445562 6.902866 
1 1 1    1   45   13 o   29.911   2.7616   9.0205   0.8951   8.6477   1.2564   9.9441   3.1119   29.242   2.1483   30.580   5.0882 -1.337858 5.523126 
1 1 1    1   45   14 o   23.960   3.9595   6.7852   1.0088   7.5110   1.3455   4.6111   4.0305   27.179   2.4753   20.741   7.5222 6.438047 7.918960 
1 1 1    1   45   15 o   18.963   3.5298   4.0382   0.9411   5.1057   1.3363   1.4961   3.1826   22.315   2.9942   15.611   6.3933 6.704642 7.059664 
1 1 1    1   45   16 o   15.055   3.7880   1.9682   0.8824   2.4453   1.1704   0.5069   3.5850   15.022   3.8722   15.088   6.5117 -0.6565762E-01 7.576064 
1 1 1    1   45   17 o   19.250   3.7958   4.0887   0.9819   5.0627   1.2872   0.9554   4.1411   22.200   2.8991   16.300   7.0162 5.899971 7.591579 
1 1 1    1   45   18 o   35.103   3.4256   14.531   1.1300   15.993   1.5944   10.973   3.8799   39.714   2.0073   30.493   6.5504 9.220749 6.851106 
1 1 1    1   45   19 o   18.440   3.8700   3.7660   1.1219   4.9244   1.6128   1.1182   3.6864   21.283   3.9372   15.597   6.6637 5.685632 7.739947 
1 1 1    1   45   20 o   17.932   3.8458   3.2007   1.0415   4.4820   1.3117  -1.7388   5.0565   20.735   3.1631   15.128   7.0112 5.606915 7.691646 
1 1 1    1   45   21 o   17.496   4.4424   3.1840   1.1979   3.1857   1.6374   3.1795   4.4636   16.733   4.7000   18.260   7.5398 -1.527752 8.884725 
1 1 1    1   45   22 o   11.565   3.7289  -0.4939   1.0902   0.4270   1.4684  -3.1488   4.2332   10.260   4.2857   12.871   6.1033 -2.610486 7.457725 
1 1 1    1   45   23 o   16.009   4.3320   2.3319   1.0980   2.6450   1.3947   1.1735   5.1610   15.268   4.3537   16.750   7.4906 -1.482718 8.663906 
1 1 1    1   45   24 o   15.931   4.3965   2.4605   1.1135   2.3685   1.4469   2.7679   4.8323   14.422   4.5176   17.440   7.5439 -3.017275 8.793095 
1 1 1    1   45   25 o   11.932   3.7345  -0.2132   1.0838   1.1981   1.3916  -5.1825   4.8998   11.434   4.3651   12.429   6.0605 -0.9942093 7.468906 
1 1 1    1   45   26 o   12.128   4.1713  -0.4981   1.1499  -0.7803   1.4408   0.6175   5.6955   8.2223   3.7842   16.034   7.4349 -7.812127 8.342505 
1 1 1    1   45   27 o   19.855   5.1141   4.3656   1.3782   1.5544   1.8248   13.041   5.6310   12.636   4.9580   27.074   8.9461 -14.43833 10.22813 
1 1 1    1   45   28 o   17.041   4.0398   3.0934   1.3978   5.1118   1.9169  -2.3409   5.1610   20.501   4.7622   13.582   6.5270 6.918725 8.079644 
1 1 1    1   46    0 o   20.594   2.2226   4.2762   0.9155   4.2762   0.9155  ?   ?    20.594   2.2226  ?   ?       ?      ? 
1 1 1    1   46    1 o   9.5577   3.6011   0.6943   0.9370   0.6943   0.9370  ?   ?    9.5577   3.6011  ?   ?       ?      ? 
1 1 1    1   46    2 o   11.924   3.4009   1.4868   0.8509   1.4868   0.8509  ?   ?    11.924   3.4009  ?   ?       ?      ? 
1 1 1    1   46    3 o   34.943   1.4858   12.257   1.0383   12.257   1.0383  ?   ?    34.943   1.4858  ?   ?       ?      ? 
1 1 1    1   46    4 o   23.128   1.9459   5.3852   0.9001   5.3852   0.9001  ?   ?    23.128   1.9459  ?   ?       ?      ? 
1 1 1    1   46    5 o   20.831   3.3730   4.4193   0.8093   4.1595   1.1459   5.0442   2.7556   20.246   2.8299   21.416   6.1237 -1.170296 6.745927 
1 1 1    1   46    6 o   22.567   3.0805   5.6400   0.7960   6.1747   1.1919   4.5650   2.3962   24.713   2.4115   20.421   5.6694 4.292391 6.161019 
1 1 1    1   46    7 o   36.864   2.3829   14.228   0.9449   14.730   1.3517   13.062   3.1396   38.263   1.7663   35.465   4.4264 2.798115 4.765761 
1 1 1    1   46    8 f   16.124   3.4786   2.6286   0.8592   3.3823   1.2442   0.9462   2.7771   17.848   3.6116   14.399   5.9464 3.449053 6.957259 
1 1 1    1   46    9 o   37.919   2.3758   15.375   0.9937   16.441   1.4592   13.099   3.1150   40.401   1.8059   35.437   4.3951 4.964317 4.751689 
1 1 1    1   46   10 o   38.389   2.3741   15.211   0.9154   15.320   1.2564   14.918   3.3731   39.023   1.6099   37.756   4.4670 1.267586 4.748200 
1 1 1    1   46   11 o   19.586   3.4784   4.3952   0.9522   5.6801   1.3824   1.5514   3.0597   23.583   2.9309   15.589   6.3093 7.994586 6.956855 
1 1 1    1   46   12 o   12.033   3.7203   0.2608   0.9066   0.5560   1.2134  -0.6113   3.5850   9.9703   3.9989   14.095   6.2747 -4.124970 7.440631 
1 1 1    1   46   13 o   37.568   2.5983   15.036   1.0251   15.597   1.4531   13.692   3.4806   39.304   1.8485   35.832   4.8567 3.471539 5.196619 
1 1 1    1   46   14 o   17.521   4.1680   2.9801   0.9824   2.9307   1.3056   3.1304   3.9690   16.422   4.0054   18.620   7.3106 -2.197550 8.335913 
1 1 1    1   46   15 o   24.737   3.5928   6.8296   0.9776   7.0226   1.3947   6.3775   3.2686   26.209   2.6607   23.265   6.6749 2.944101 7.185698 
1 1 1    1   46   16 o   19.321   4.0567   3.3269   1.0564   1.1735   1.4961   8.5002   3.5942   11.935   4.5349   26.706   6.7278 -14.77058 8.113462 
1 1 1    1   46   17 o   34.664   3.5309   13.143   1.1524   13.090   1.5698   13.289   4.3346   35.871   2.1881   33.457   6.7143 2.414017 7.061872 
1 1 1    1   46   18 o   12.799   3.8941   0.6989   0.9769   0.7281   1.3271   0.6175   3.7018   10.540   4.1990   15.058   6.5594 -4.518173 7.788236 
1 1 1    1   46   19 o   11.299   3.9063  -0.9468   0.9247  -1.0998   1.1459  -0.3072   4.7923   6.9057   3.2415   15.693   7.1084 -8.786882 7.812550 
1 1 1    1   46   20 o   24.099   4.7656   6.7426   1.2989   6.4328   1.6773   7.8059   5.7569   24.695   3.3960   23.502   8.9057 1.193377 9.531192 
1 1 1    1   46   21 o   24.312   4.5837   7.0310   1.3044   6.9949   1.7388   7.1393   5.2224   25.763   3.3745   22.861   8.5238 2.902504 9.167463 
1 1 1    1   46   22 o   29.155   4.2223   11.922   1.3439   14.220   1.8801   6.1624   4.7124   37.069   2.5359   21.241   8.0548 15.82795 8.444605 
1 1 1    1   46   23 o   12.870   3.7643   0.1720   1.2160   2.1473   1.7080  -4.7094   4.2209   13.992   4.9143   11.748   5.7035 2.243687 7.528603 
1 1 1    1   46   24 o   9.0210   3.2847  -3.5632   1.0731  -3.0536   1.4008  -5.2316   4.5865   6.0991   3.0265   11.943   5.8308 -5.843780 6.569498 
1 1 1    1   46   25 o   15.793   4.8493   2.2391   1.4677   1.7050   1.9169   3.9844   6.2638   13.135   5.0964   18.451   8.2517 -5.316454 9.698627 
1 1 1    1   46   26 o   21.756   4.3465   6.4511   1.5054   7.7906   1.9753   2.1596   6.3283   26.543   3.7209   16.969   7.8563 9.573755 8.692945 
1 1 1    1   46   27 o   15.364   4.6662   2.1239   1.4754   2.3654   1.8862   1.2564   6.7738   14.218   5.1469   16.509   7.7847 -2.290800 9.332314 
1 1 1    1   46   28 o   11.524   3.9716  -0.8969   1.2664  -1.7019   1.7019   1.4438   4.9490   7.9483   3.8023   15.099   6.9740 -7.150386 7.943150 
1 1 1    1   47    0 o   9.8981   3.4807   0.8909   0.8571   0.8909   0.8571  ?   ?    9.8981   3.4807  ?   ?       ?      ? 
1 1 1    1   47    1 o   12.116   3.6464   1.5237   0.9554   1.5237   0.9554  ?   ?    12.116   3.6464  ?   ?       ?      ? 
1 1 1    1   47    2 o   6.7048   2.9644  -0.2365   0.7834  -0.2365   0.7834  ?   ?    6.7048   2.9644  ?   ?       ?      ? 
1 1 1    1   47    3 o   19.200   2.2000   3.7233   0.8448   3.7233   0.8448  ?   ?    19.200   2.2000  ?   ?       ?      ? 
1 1 1    1   47    4 o   29.427   1.7434   8.7153   1.0260   8.7153   1.0260  ?   ?    29.427   1.7434  ?   ?       ?      ? 
1 1 1    1   47    5 o   14.094   3.4015   2.1166   0.9492   2.1166   0.9492  ?   ?    14.094   3.4015  ?   ?       ?      ? 
1 1 1    1   47    6 o   30.310   3.1980   9.0157   0.9256   8.2145   1.2319   11.437   3.7233   28.510   2.1604   32.109   6.0201 -3.599165 6.395996 
1 1 1    1   47    7 o   17.923   4.1065   2.7072   0.9049   1.4930   1.2073   6.3406   3.6127   12.305   4.1424   23.542   7.0918 -11.23749 8.212986 
1 1 1    1   47    8 o   27.058   3.3794   6.6575   0.9619   5.0289   1.2933   11.385   3.7540   22.197   2.9132   31.918   6.0987 -9.721127 6.758766 
1 1 1    1   47    9 o   38.440   2.6911   15.030   1.0620   14.653   1.4592   16.036   3.9014   38.098   1.9151   38.783   5.0299 -0.6850166 5.382123 
1 1 1    1   47   10 o   33.530   3.6549   14.537   1.0987   17.394   1.5575   7.6954   3.7294   41.503   1.8764   25.557   7.0648 15.94634 7.309769 
1 1 1    1   47   11 o   45.663   2.3057   22.209   1.1487   23.393   1.6681   19.590   3.6895   48.163   1.7317   43.163   4.2738 5.000057 4.611349 
1 1 1    1   47   12 o   44.376   2.5521   19.549   1.1362   18.521   1.5329   22.493   4.3899   42.836   1.7893   45.916   4.7803 -3.080349 5.104219 
1 1 1    1   47   13 o   11.404   3.4786   0.3765   0.7915   0.4669   1.0844   0.1321   2.9307   9.3512   3.7679   13.456   5.8485 -4.104763 6.957196 
1 1 1    1   47   14 o   14.737   3.6896   1.5104   0.9903   2.8969   1.3056  -2.8447   4.1011   16.277   4.0274   13.197   6.1832 3.080266 7.379154 
1 1 1    1   47   15 f   25.877   3.6921   6.7622   1.0557   5.6310   1.4715   9.6338   3.7355   23.326   3.1542   28.428   6.6767 -5.102093 7.384233 
1 1 1    1   47   16 o   21.412   4.1816   5.2957   1.1756   6.0887   1.5698   2.9307   4.6817   24.196   3.2438   18.628   7.7084 5.568729 8.363166 
1 1 1    1   47   17 o   23.065   4.3260   5.9591   1.0410   5.8583   1.3302   6.3222   4.7892   23.819   2.7923   22.311   8.1891 1.507624 8.652021 
1 1 1    1   47   18 o   16.920   4.1057   2.9734   1.0793   3.3239   1.4899   2.0521   3.9168   17.205   4.3300   16.636   6.9770 0.5695820 8.211429 
1 1 1    1   47   19 o   14.262   4.4608   0.9788   1.1493   0.5714   1.4776   2.4054   5.1732   10.538   4.3427   17.987   7.7934 -7.449492 8.921689 
1 1 1    1   47   20 o   23.549   4.8730   6.0769   1.1828   5.4467   1.4653   8.7153   6.1348   22.777   3.2167   24.320   9.1999 -1.543579 9.746025 
1 1 1    1   47   21 o   19.505   3.8448   4.1282   1.3049   6.4881   1.6927  -3.8123   5.6955   24.673   3.4302   14.338   6.8820 10.33520 7.689548 
1 1 1    1   47   22 o   12.089   4.1591  -0.8300   1.1995  -0.7926   1.5114  -0.9738   5.8122   8.4974   3.8962   15.680   7.3492 -7.182291 8.318126 
1 1 1    1   47   23 o   16.507   4.2969   3.0491   1.1637   3.0474   1.6036   3.0536   4.2424   16.046   4.6988   16.968   7.1955 -0.9223251 8.593783 
1 1 1    1   47   24 o   13.942   4.1163   1.3855   0.8564   1.6773   1.0045  -0.3011   5.8061   12.255   3.7493   15.629   7.3292 -3.374875 8.232526 
1 1 1    1   47   25 o   9.4979   3.4499  -3.4017   1.1634  -2.2794   1.4653  -7.7261   5.6463   6.8194   3.3233   12.176   6.0467 -5.356966 6.899809 
1 1 1    1   47   26 o   13.261   3.9063   0.2741   1.3620   2.5528   1.8801  -5.7170   4.9428   14.599   5.1530   11.922   5.8722 2.676943 7.812526 
1 1 1    1   47   27 o   17.746   3.9454   3.5111   1.4838   6.1901   2.0367  -3.6772   5.4651   22.491   4.6825   13.001   6.3511 9.489452 7.890702 
1 1 1    1   48    0 o   28.607   1.8309   8.2483   1.0476   8.2483   1.0476  ?   ?    28.607   1.8309  ?   ?       ?      ? 
1 1 1    1   48    1 o   23.948   1.9113   5.7846   0.9155   5.7846   0.9155  ?   ?    23.948   1.9113  ?   ?       ?      ? 
1 1 1    1   48    2 o   13.379   3.2998   1.9077   0.8786   1.9077   0.8786  ?   ?    13.379   3.2998  ?   ?       ?      ? 
1 1 1    1   48    3 o   25.700   2.1934   6.6816   1.1274   6.6816   1.1274  ?   ?    25.700   2.1934  ?   ?       ?      ? 
1 1 1    1   48    4 o   14.043   3.3189   2.1043   0.9185   2.1043   0.9185  ?   ?    14.043   3.3189  ?   ?       ?      ? 
1 1 1    1   48    5 o   17.647   2.9158   3.1826   1.0291   3.1826   1.0291  ?   ?    17.647   2.9158  ?   ?       ?      ? 
1 1 1    1   48    6 o   12.872   3.6219   1.1073   0.8621   0.8448   1.2841   1.6435   2.6235   10.797   4.1749   14.947   5.9197 -4.150249 7.243814 
1 1 1    1   48    7 o   15.053   3.5171   1.1893   0.7662  -0.5161   1.0414   5.9382   2.9000   7.3383   3.3194   22.768   6.2017 -15.43007 7.034209 
1 1 1    1   48    8 o   27.852   3.3662   9.1077   0.9459   10.178   1.3578   6.6509   3.1181   31.698   2.1418   24.006   6.3826 7.692265 6.732386 
1 1 1    1   48    9 o   15.781   3.8485   2.3171   0.9288   2.7341   1.2657   1.1674   3.4898   15.874   3.9884   15.688   6.5829 0.1855927 7.696925 
1 1 1    1   48   10 o   26.045   3.7215   7.9428   0.9636   8.5555   1.3179   6.2761   3.5850   29.026   2.2702   23.064   7.0883 5.961960 7.442980 
1 1 1    1   48   11 f   26.501   3.4485   8.6113   0.8649   9.7290   1.1919   5.6555   3.1519   31.010   1.9218   21.992   6.6239 9.018055 6.897095 
1 1 1    1   48   12 o   14.782   3.7281   1.9512   0.9286   2.5221   1.3087   0.5560   3.1979   15.193   4.1785   14.371   6.1754 0.8219528 7.456225 
1 1 1    1   48   13 o   23.779   4.0544   6.0019   0.9986   5.5941   1.3210   7.2653   4.0919   23.328   2.8313   24.231   7.5985 -0.9034462 8.108835 
1 1 1    1   48   14 f   16.000   3.7475   2.2389   1.0696   3.7079   1.4592  -1.7940   4.0059   18.369   4.0793   13.631   6.2877 4.737994 7.495023 
1 1 1    1   48   15 o   27.352   3.7919   8.9616   0.9958   9.5570   1.3517   7.2960   3.7816   30.613   2.2077   24.092   7.2554 6.521099 7.583899 
1 1 1    1   48   16 o   22.491   3.7681   6.6085   1.1800   8.9641   1.5575  -0.7557   4.8691   29.498   2.6400   15.483   7.0586 14.01543 7.536170 
1 1 1    1   48   17 o   13.367   4.1631   0.8384   0.9199   0.7956   1.1366   1.0199   4.8230   10.146   3.9269   16.588   7.3420 -6.441756 8.326226 
1 1 1    1   48   18 f   17.320   3.9957   3.2708   1.1144   3.9875   1.5882   1.5852   3.7355   18.828   4.3088   15.812   6.7303 3.016329 7.991420 
1 1 1    1   48   19 o   15.964   4.7073   1.6590   1.0027   0.4362   1.2349   6.9396   5.3330   9.6042   3.9657   22.323   8.5385 -12.71920 9.414510 
1 1 1    1   48   20 o   14.949   4.5075   1.6153   1.2177   1.6865   1.5544   1.3578   5.6218   12.854   4.6705   17.044   7.7109 -4.190005 9.015054 
1 1 1    1   48   21 o   9.4855   3.3850  -3.1330   1.0945  -1.4223   1.3670 -10.0024   5.4897   7.3085   3.4669   11.662   5.8149 -4.353851 6.769958 
1 1 1    1   48   22 o   27.089   5.0910   8.7001   1.3723   6.9980   1.7418   15.022   6.4696   25.440   3.4235   28.739   9.5892 -3.299690 10.18196 
1 1 1    1   48   23 f   12.444   4.0413   0.0464   1.2590   0.3963   1.7111  -0.9277   4.7647   10.593   4.5334   14.294   6.6915 -3.700447 8.082557 
1 1 1    1   48   24 o   21.142   4.4288   5.2777   1.8125   5.2777   1.8125  ?   ?    21.142   4.4288  ?   ?       ?      ? 
1 1 1    1   48   25 o   9.6980   4.4214  -0.5714   1.9108  -0.5714   1.9108  ?   ?    9.6980   4.4214  ?   ?       ?      ? 
1 1 1    1   48   26 o   7.0655   3.4802  -2.9983   1.7265  -2.9983   1.7265  ?   ?    7.0655   3.4802  ?   ?       ?      ? 
1 1 1    1   49    0 o   10.376   3.5802   1.0260   0.9032   1.0260   0.9032  ?   ?    10.376   3.5802  ?   ?       ?      ? 
1 1 1    1   49    1 o   29.513   1.7955   8.7890   1.0598   8.7890   1.0598  ?   ?    29.513   1.7955  ?   ?       ?      ? 
1 1 1    1   49    2 o   6.7361   2.9973  -0.2888   0.8172  -0.2888   0.8172  ?   ?    6.7361   2.9973  ?   ?       ?      ? 
1 1 1    1   49    3 o   9.5574   3.5916   0.7250   0.9308   0.7250   0.9308  ?   ?    9.5574   3.5916  ?   ?       ?      ? 
1 1 1    1   49    4 o   16.858   3.1331   3.0075   1.0168   3.0075   1.0168  ?   ?    16.858   3.1331  ?   ?       ?      ? 
1 1 1    1   49    5 o   7.7729   3.2874   0.0799   0.8817   0.0799   0.8817  ?   ?    7.7729   3.2874  ?   ?       ?      ? 
1 1 1    1   49    6 o   13.193   3.6735   1.8647   1.0045   1.8647   1.0045  ?   ?    13.193   3.6735  ?   ?       ?      ? 
1 1 1    1   49    7 o   13.498   3.9525   1.0228   0.8764   0.6144   1.1612   2.2794   3.5727   9.9234   3.9358   17.072   6.8556 -7.148633 7.905086 
1 1 1    1   49    8 o   26.000   3.1066   6.8599   0.9475   5.9843   1.3947   8.7153   2.9553   24.148   2.8878   27.851   5.5012 -3.703403 6.213134 
1 1 1    1   49    9 o   12.310   3.6112   0.7788   0.8923   0.8509   1.2995   0.6205   2.8477   10.797   4.1947   13.822   5.8796 -3.024691 7.222491 
1 1 1    1   49   10 f   10.058   3.3735  -1.0265   0.8650  -0.2734   1.1244  -3.5389   3.7509   8.0383   3.5530   12.078   5.7357 -4.039636 6.747037 
1 1 1    1   49   11 o   16.962   3.4966   2.8079   0.9884   4.3284   1.3394  -1.4746   3.7724   20.420   3.2797   13.504   6.1766 6.915514 6.993278 
1 1 1    1   49   12 o   15.552   3.8894   2.2376   0.8426   2.3286   1.0936   1.9323   3.6710   14.607   3.7300   16.497   6.8262 -1.889967 7.778820 
1 1 1    1   49   13 o   21.986   4.2326   4.2422   0.9640   2.3624   1.2380   10.856   4.3561   14.647   4.0780   29.324   7.4181 -14.67759 8.465172 
1 1 1    1   49   14 f   15.899   3.2740   2.0555   0.9337   4.0673   1.1919  -5.2193   4.3100   19.786   3.0121   12.013   5.8140 7.773175 6.547946 
1 1 1    1   49   15 o   34.946   3.7865   13.434   1.2191   12.945   1.6343   14.868   4.7985   35.554   2.2983   34.338   7.2159 1.216026 7.573052 
1 1 1    1   49   16 o   14.684   3.8301   1.2617   1.0858   2.9276   1.3855  -4.7739   5.0196   16.129   4.2392   13.238   6.3803 2.890239 7.660203 
1 1 1    1   49   17 o   15.904   4.5883   1.8188   1.1569   0.5345   1.5329   5.7692   4.7155   10.615   4.4029   21.194   8.0515 -10.57861 9.176697 
1 1 1    1   49   18 o   12.794   4.1281  -0.0669   1.1032  -1.0813   1.4776   2.9215   4.3530   8.0889   3.7646   17.499   7.3480 -9.410237 8.256219 
1 1 1    1   49   19 o   12.759   3.9986  -0.0355   1.2406   1.3025   1.6251  -4.3530   5.2439   12.113   4.6940   13.404   6.4746 -1.290911 7.997156 
1 1 1    1   49   20 o   12.593   4.1435   0.0067   1.2026   0.2335   1.5575  -0.7619   5.2777   10.023   4.3085   15.162   7.0790 -5.138776 8.287094 
1 1 1    1   49   21 o   15.271   4.3973   2.2855   1.2851   2.3531   1.7572   2.1012   4.7831   14.278   4.9873   16.264   7.2438 -1.986603 8.794679 
1 1 1    1   49   22 o   10.024   3.6060  -3.1587   1.2277  -2.1719   1.5636  -6.7645   5.7139   7.2571   3.5106   12.791   6.2999 -5.534002 7.212020 
1 1 1    1   49   23 o   12.453   4.1261   0.3954   1.0581   0.1690   1.3240   1.2964   5.2685   9.1586   3.9551   15.746   7.2426 -6.587809 8.252192 
1 1 1    1   49   24 o   15.036   5.1791   2.7617   1.8893   2.7617   1.8893  ?   ?    15.036   5.1791  ?   ?       ?      ? 
1 1 1    1   49   25 o   9.6229   4.3932  -0.5100   1.8985  -0.5100   1.8985  ?   ?    9.6229   4.3932  ?   ?       ?      ? 
1 1 1    1   50    0 o   10.069   3.5588   0.9370   0.8970   0.9370   0.8970  ?   ?    10.069   3.5588  ?   ?       ?      ? 
1 1 1    1   50    1 o   10.947   3.5828   1.2104   0.9032   1.2104   0.9032  ?   ?    10.947   3.5828  ?   ?       ?      ? 
1 1 1    1   50    2 o   18.730   2.6571   3.5850   0.9953   3.5850   0.9953  ?   ?    18.730   2.6571  ?   ?       ?      ? 
1 1 1    1   50    3 o   13.106   3.5136   1.8463   0.9400   1.8463   0.9400  ?   ?    13.106   3.5136  ?   ?       ?      ? 
1 1 1    1   50    4 o   7.8995   3.2754   0.1997   0.8479   0.1997   0.8479  ?   ?    7.8995   3.2754  ?   ?       ?      ? 
1 1 1    1   50    5 o   16.973   2.6334   2.9460   0.8940   2.9460   0.8940  ?   ?    16.973   2.6334  ?   ?       ?      ? 
1 1 1    1   50    6 o   12.809   3.8843   1.7449   1.0813   1.7449   1.0813  ?   ?    12.809   3.8843  ?   ?       ?      ? 
1 1 1    1   50    7 o   9.9269   3.2679  -0.7628   0.8411  -0.3901   1.1612  -1.7418   3.0505   7.9851   3.5624   11.869   5.4795 -3.883708 6.535704 
1 1 1    1   50    8 o   9.6371   3.2360  -0.9975   0.8039  -0.2765   1.0476  -3.3761   3.4560   7.7260   3.4204   11.548   5.4943 -3.822185 6.471999 
1 1 1    1   50    9 o   28.620   3.0004   9.3841   0.9945   10.872   1.6005   6.9427   2.6266   32.613   2.4538   24.627   5.4761 7.985998 6.000702 
1 1 1    1   50   10 o   25.620   3.2658   6.1813   0.9383   4.3960   1.2995   10.820   3.3761   20.572   3.1583   30.668   5.7172 -10.09618 6.531544 
1 1 1    1   50   11 o   25.227   4.0128   6.4634   1.0116   5.4651   1.3302   9.6338   4.2240   22.983   2.8938   27.471   7.4858 -4.487537 8.025621 
1 1 1    1   50   12 o   10.958   3.5075  -0.1571   0.8503  -0.4854   1.1735   0.7066   3.0874   7.8382   3.5357   14.077   6.0589 -6.239075 7.015081 
1 1 1    1   50   13 o   22.381   4.3065   5.7962   1.1928   5.8307   1.6282   5.7016   4.4605   23.514   3.4622   21.248   7.8865 2.266073 8.612940 
1 1 1    1   50   14 f   16.632   4.6040   2.4279   1.1124   1.4438   1.4561   5.6125   4.7124   12.290   4.5150   20.973   8.0251 -8.683250 9.208022 
1 1 1    1   50   15 o   19.231   3.8053   3.8856   1.2509   6.1379   1.6374  -3.4038   5.2992   24.126   3.3933   14.335   6.8123 9.791359 7.610669 
1 1 1    1   50   16 o   9.6445   3.4817  -3.2298   1.1111  -2.3654   1.4193  -6.3467   5.1179   6.6945   3.2639   12.594   6.1510 -5.900008 6.963334 
1 1 1    1   50   17 o   12.555   3.6449   0.2738   1.0006   1.8401   1.2749  -5.4405   4.6510   12.968   4.2567   12.142   5.9179 0.8257866 7.289790 
1 1 1    1   50   18 o   26.628   4.4585   8.5275   1.3381   7.8705   1.8555   10.227   4.7985   27.110   3.4222   26.146   8.2343 0.9638462 8.917089 
1 1 1    1   50   19 o   13.144   4.3031   0.4298   1.1931   0.2089   1.5268   1.2196   5.4589   9.8747   4.2555   16.413   7.4804 -6.538440 8.606126 
1 1 1    1   50   20 o   14.389   4.9594   2.4023   1.7326   2.4023   1.7326  ?   ?    14.389   4.9594  ?   ?       ?      ? 
1 1 1    1   50   21 o   25.490   3.3143   7.0042   1.6896   7.0042   1.6896  ?   ?    25.490   3.3143  ?   ?       ?      ? 
1 1 1    1   50   22 o   11.177   4.2953   1.1766   1.3548   1.1766   1.3548  ?   ?    11.177   4.2953  ?   ?       ?      ? 
1 1 1    1   50   23 o   7.9382   3.8612  -2.7003   1.9507  -2.7003   1.9507  ?   ?    7.9382   3.8612  ?   ?       ?      ? 
1 1 1    1   51    0 o   10.085   3.5758   0.9431   0.9062   0.9431   0.9062  ?   ?    10.085   3.5758  ?   ?       ?      ? 
1 1 1    1   51    1 o   11.149   3.7320   1.2472   0.9800   1.2472   0.9800  ?   ?    11.149   3.7320  ?   ?       ?      ? 
1 1 1    1   51    2 o   9.5056   3.6286   0.6912   0.9615   0.6912   0.9615  ?   ?    9.5056   3.6286  ?   ?       ?      ? 
1 1 1    1   51    3 o   32.370   1.7557   10.592   1.1366   10.592   1.1366  ?   ?    32.370   1.7557  ?   ?       ?      ? 
1 1 1    1   51    4 o   9.4389   3.7586   0.5468   1.0629   0.5468   1.0629  ?   ?    9.4389   3.7586  ?   ?       ?      ? 
1 1 1    1   51    5 o   22.442   2.3202   5.1364   1.0414   5.1364   1.0414  ?   ?    22.442   2.3202  ?   ?       ?      ? 
1 1 1    1   51    6 o   11.231   3.9034   1.2319   1.0752   1.2319   1.0752  ?   ?    11.231   3.9034  ?   ?       ?      ? 
1 1 1    1   51    7 o   9.7466   3.8341   0.6513   1.0936   0.6513   1.0936  ?   ?    9.7466   3.8341  ?   ?       ?      ? 
1 1 1    1   51    8 o   14.037   3.7645   1.4266   0.9611   2.2702   1.2872  -1.0598   3.7939   14.373   4.2100   13.700   6.2419 0.6730108 7.528908 
1 1 1    1   51    9 o   21.332   3.9210   5.2241   1.0429   5.4651   1.4592   4.6203   3.6557   22.886   3.1880   19.779   7.1648 3.106611 7.842062 
1 1 1    1   51   10 o   11.866   3.7057  -0.0346   0.8593  -0.9339   1.1612   2.5252   3.3055   7.1712   3.3374   16.561   6.6175 -9.389347 7.411444 
1 1 1    1   51   11 o   10.092   3.5180  -1.4814   0.9086  -1.4346   1.1704  -1.6435   4.0612   6.6224   3.1645   13.561   6.2843 -6.938839 7.036083 
1 1 1    1   51   12 o   22.862   4.0794   6.0980   1.0743   6.1409   1.4592   5.9781   4.0735   24.258   3.0077   21.466   7.5841 2.792116 8.158722 
1 1 1    1   51   13 o   24.449   4.3727   6.3242   1.1688   4.9613   1.5729   10.267   4.5496   21.276   3.8365   27.623   7.8590 -6.347044 8.745448 
1 1 1    1   51   14 o   21.297   4.0415   5.6065   1.1776   6.8137   1.5514   1.8033   4.8875   25.507   3.0411   17.087   7.4890 8.419991 8.082943 
1 1 1    1   51   15 o   10.501   3.7602  -2.6144   1.1037  -3.1027   1.4285  -0.9554   4.8538   6.1917   3.0689   14.810   6.8657 -8.618105 7.520356 
1 1 1    1   51   16 o   22.041   3.7480   6.4406   1.2420   8.6907   1.7541   0.9830   4.2547   28.690   3.0570   15.392   6.8444 13.29745 7.496057 
1 1 1    1   51   17 o   12.723   4.2860  -0.1415   1.1632  -0.6144   1.4746   1.6251   5.5081   8.5817   3.9049   16.865   7.6310 -8.283059 8.572062 
1 1 1    1   51   18 o   15.246   4.3962   2.2761   1.2246   1.3363   1.7449   4.4882   4.1073   12.210   4.8303   18.281   7.3468 -6.071009 8.792447 
1 1 1    1   51   19 o   10.503   3.5603  -1.5253   1.1053  -0.1352   1.4223  -6.3713   4.9582   9.0412   3.9963   11.965   5.8935 -2.923820 7.120590 
1 1 1    1   51   20 o   14.167   5.0574   2.3194   1.8155   2.3194   1.8155  ?   ?    14.167   5.0574  ?   ?       ?      ? 
1 1 1    1   51   21 o   7.3806   3.6067  -2.7740   1.7664  -2.7740   1.7664  ?   ?    7.3806   3.6067  ?   ?       ?      ? 
1 1 1    1   51   22 o   13.308   4.6446   2.0552   1.5237   2.0552   1.5237  ?   ?    13.308   4.6446  ?   ?       ?      ? 
1 1 1    1   52    0 o   12.527   3.5827   1.6957   0.9431   1.6957   0.9431  ?   ?    12.527   3.5827  ?   ?       ?      ? 
1 1 1    1   52    1 o   8.7451   3.5811   0.3471   0.9984   0.3471   0.9984  ?   ?    8.7451   3.5811  ?   ?       ?      ? 
1 1 1    1   52    2 o   12.604   3.5371   1.7203   0.9277   1.7203   0.9277  ?   ?    12.604   3.5371  ?   ?       ?      ? 
1 1 1    1   52    3 o   6.1162   2.8115  -0.5530   0.7926  -0.5530   0.7926  ?   ?    6.1162   2.8115  ?   ?       ?      ? 
1 1 1    1   52    4 o   31.504   1.7796   10.058   1.1213   10.058   1.1213  ?   ?    31.504   1.7796  ?   ?       ?      ? 
1 1 1    1   52    5 o   14.744   3.4793   2.3716   1.0107   2.3716   1.0107  ?   ?    14.744   3.4793  ?   ?       ?      ? 
1 1 1    1   52    6 o   15.735   3.2537   2.6757   0.9892   2.6757   0.9892  ?   ?    15.735   3.2537  ?   ?       ?      ? 
1 1 1    1   52    7 f   13.580   3.7923   2.0244   1.0691   2.0244   1.0691  ?   ?    13.580   3.7923  ?   ?       ?      ? 
1 1 1    1   52    8 o   10.391   3.9438   0.9001   1.1305   0.9001   1.1305  ?   ?    10.391   3.9438  ?   ?       ?      ? 
1 1 1    1   52    9 o   11.888   3.5397  -0.0418   1.0100   1.4930   1.3701  -4.3469   3.8431   12.277   4.3923   11.500   5.5522 0.7773199 7.079494 
1 1 1    1   52   10 o   16.473   3.9803   2.8991   0.9933   2.7341   1.4408   3.2655   3.1979   15.578   4.4196   17.368   6.6210 -1.790249 7.960562 
1 1 1    1   52   11 o   20.698   4.7981   4.0156   1.0701   2.4177   1.3486   10.156   5.1825   14.711   4.3094   26.686   8.5742 -11.97533 9.596238 
1 1 1    1   52   12 o   18.524   3.9347   3.9608   1.0162   4.2916   1.4039   3.0935   3.6803   19.762   3.6891   17.285   6.9511 2.477058 7.869355 
1 1 1    1   52   13 o   16.640   3.7262   2.6357   1.1089   4.3561   1.4469  -3.0075   4.7462   19.816   3.7862   13.464   6.4190 6.352521 7.452460 
1 1 1    1   52   14 o   21.240   3.9192   5.6513   1.0987   6.3928   1.5206   3.7202   3.9598   24.593   3.0916   17.886   7.2030 6.706757 7.838458 
1 1 1    1   52   15 o   14.836   4.5148   1.6548   1.2670   1.0629   1.7019   3.3792   4.9582   11.761   4.7280   17.912   7.6929 -6.151254 9.029622 
1 1 1    1   52   16 o   20.339   3.6567   5.0756   1.3073   7.8244   1.7388  -3.2532   5.2685   27.029   3.2164   13.650   6.5681 13.37967 7.313397 
1 1 1    1   52   17 o   11.321   3.7284  -0.9813   1.2687   0.1966   1.7725  -3.9475   4.4636   10.418   4.5386   12.224   5.9165 -1.806025 7.456805 
1 1 1    1   52   18 o   15.900   4.7443   3.0167   1.6220   3.0167   1.6220  ?   ?    15.900   4.7443  ?   ?       ?      ? 
1 1 1    1   52   19 o   14.475   4.9404   2.4945   1.7172   2.4945   1.7172  ?   ?    14.475   4.9404  ?   ?       ?      ? 
1 1 1    1   52   20 o   16.409   4.8289   3.3055   1.6896   3.3055   1.6896  ?   ?    16.409   4.8289  ?   ?       ?      ? 
1 1 1    1   52   21 o   13.004   4.9975   1.8432   1.8340   1.8432   1.8340  ?   ?    13.004   4.9975  ?   ?       ?      ? 
1 1 1    1   53    0 o   9.1011   3.5472   0.5960   0.9308   0.5960   0.9308  ?   ?    9.1011   3.5472  ?   ?       ?      ? 
1 1 1    1   53    1 f   11.575   3.8642   1.3855   1.0506   1.3855   1.0506  ?   ?    11.575   3.8642  ?   ?       ?      ? 
1 1 1    1   53    2 o   5.5950   2.6852  -1.1796   0.8663  -1.1796   0.8663  ?   ?    5.5950   2.6852  ?   ?       ?      ? 
1 1 1    1   53    3 o   11.205   3.6107   1.3179   0.9185   1.3179   0.9185  ?   ?    11.205   3.6107  ?   ?       ?      ? 
1 1 1    1   53    4 o   11.510   3.9425   1.3486   1.0936   1.3486   1.0936  ?   ?    11.510   3.9425  ?   ?       ?      ? 
1 1 1    1   53    5 o   27.078   2.1102   7.4895   1.1428   7.4895   1.1428  ?   ?    27.078   2.1102  ?   ?       ?      ? 
1 1 1    1   53    6 o   8.0396   3.5355  -0.1690   1.0967  -0.1690   1.0967  ?   ?    8.0396   3.5355  ?   ?       ?      ? 
1 1 1    1   53    7 o   9.5713   3.8231   0.5868   1.1028   0.5868   1.1028  ?   ?    9.5713   3.8231  ?   ?       ?      ? 
1 1 1    1   53    8 o   23.321   2.4568   5.5972   1.1459   5.5972   1.1459  ?   ?    23.321   2.4568  ?   ?       ?      ? 
1 1 1    1   53    9 o   15.606   3.9866   2.2980   1.1473   3.2594   1.6312   0.0184   3.8676   16.834   4.6791   14.379   6.4558 2.455423 7.973171 
1 1 1    1   53   10 f   12.829   4.1152   0.1928   1.1349  -0.5284   1.5421   2.2026   4.2977   8.9545   4.0455   16.703   7.1675 -7.748142 8.230345 
1 1 1    1   53   11 o   15.863   4.2635   2.4522   1.1410   2.7525   1.5176   1.5421   4.5988   15.455   4.5845   16.272   7.1898 -0.8164911 8.527047 
1 1 1    1   53   12 o   11.847   3.7318  -0.1285   0.9036  -1.2810   1.2319   3.0443   3.3915   6.9702   3.2992   16.725   6.6947 -9.754517 7.463500 
1 1 1    1   53   13 o   12.486   3.9189   0.1414   1.1572   1.1581   1.5237  -3.0689   4.8107   11.610   4.5357   13.362   6.3921 -1.751798 7.837818 
1 1 1    1   53   14 o   10.181   4.1040   0.7250   1.2872   0.7250   1.2872  ?   ?    10.181   4.1040  ?   ?       ?      ? 
1 1 1    1   53   15 o   16.885   4.1076   3.4188   1.0902   3.3085   1.5913   3.6587   3.4621   16.653   4.6191   17.117   6.7937 -0.4636898 8.215228 
1 1 1    1   53   16 o   11.285   4.5390   0.9830   1.5698   0.9830   1.5698  ?   ?    11.285   4.5390  ?   ?       ?      ? 
1 1 1    1   53   17 o   17.670   4.5604   3.7478   1.6220   3.7478   1.6220  ?   ?    17.670   4.5604  ?   ?       ?      ? 
1 1 1    1   53   18 o   9.6504   4.4765  -0.9953   2.0675  -0.9953   2.0675  ?   ?    9.6504   4.4765  ?   ?       ?      ? 
1 1 1    1   53   19 o   13.281   5.0432   1.9354   1.8493   1.9354   1.8493  ?   ?    13.281   5.0432  ?   ?       ?      ? 
1 1 1    1   54    0 o   14.503   3.6362   2.3194   1.0537   2.3194   1.0537  ?   ?    14.503   3.6362  ?   ?       ?      ? 
1 1 1    1   54    1 o   7.9389   3.3687   0.1075   0.9308   0.1075   0.9308  ?   ?    7.9389   3.3687  ?   ?       ?      ? 
1 1 1    1   54    2 o   30.301   2.0784   9.3727   1.2595   9.3727   1.2595  ?   ?    30.301   2.0784  ?   ?       ?      ? 
1 1 1    1   54    3 o   18.415   2.8860   3.5297   1.0629   3.5297   1.0629  ?   ?    18.415   2.8860  ?   ?       ?      ? 
1 1 1    1   54    4 o   9.7885   3.8130   0.7219   1.0752   0.7219   1.0752  ?   ?    9.7885   3.8130  ?   ?       ?      ? 
1 1 1    1   54    5 o   8.3867   3.6386  -0.0246   1.1305  -0.0246   1.1305  ?   ?    8.3867   3.6386  ?   ?       ?      ? 
1 1 1    1   54    6 o   8.9342   3.7248   0.3103   1.1059   0.3103   1.1059  ?   ?    8.9342   3.7248  ?   ?       ?      ? 
1 1 1    1   54    7 o   10.700   3.9532   1.0629   1.1182   1.0629   1.1182  ?   ?    10.700   3.9532  ?   ?       ?      ? 
1 1 1    1   54    8 o   14.373   4.1634   2.3409   1.2657   2.3409   1.2657  ?   ?    14.373   4.1634  ?   ?       ?      ? 
1 1 1    1   54    9 o   11.725   4.0872   1.4254   1.1796   1.4254   1.1796  ?   ?    11.725   4.0872  ?   ?       ?      ? 
1 1 1    1   54   10 o   9.3796   4.0642   0.0799   1.4070   0.0799   1.4070  ?   ?    9.3796   4.0642  ?   ?       ?      ? 
1 1 1    1   54   11 o   7.4788   3.4251  -0.6420   1.1643  -0.6420   1.1643  ?   ?    7.4788   3.4251  ?   ?       ?      ? 
1 1 1    1   54   12 o   17.765   3.9691   3.8493   1.0935   4.3284   1.5483   2.6972   3.7233   19.391   4.1168   16.139   6.7872 3.251060 7.938172 
1 1 1    1   54   13 o   7.3164   3.4330  -1.0844   1.2810  -1.0844   1.2810  ?   ?    7.3164   3.4330  ?   ?       ?      ? 
1 1 1    1   54   14 o   14.587   4.7695   2.4791   1.6005   2.4791   1.6005  ?   ?    14.587   4.7695  ?   ?       ?      ? 
1 1 1    1   54   15 f   5.9129   2.9547  -3.6311   1.4561  -3.6311   1.4561  ?   ?    5.9129   2.9547  ?   ?       ?      ? 
1 1 1    1   54   16 o   12.784   3.2045   1.4913   0.8263   3.1089   1.6435  -0.1444   1.6620   15.973   4.7776   9.5957   4.2719 6.377022 6.409009 
1 1 1    1   54   17 o   5.8721   2.9035  -2.5866   1.2595  -2.5866   1.2595  ?   ?    5.8721   2.9035  ?   ?       ?      ? 
1 1 1    1   54   18 o   10.586   4.4199   0.7281   1.5606   0.7281   1.5606  ?   ?    10.586   4.4199  ?   ?       ?      ? 
1 1 1    1   55    0 f   16.339   3.4280   2.9430   1.0844   2.9430   1.0844  ?   ?    16.339   3.4280  ?   ?       ?      ? 
1 1 1    1   55    1 o   8.0231   3.5649  -0.2642   1.1520  -0.2642   1.1520  ?   ?    8.0231   3.5649  ?   ?       ?      ? 
1 1 1    1   55    2 o   8.2573   3.5491   0.0645   1.0568   0.0645   1.0568  ?   ?    8.2573   3.5491  ?   ?       ?      ? 
1 1 1    1   55    3 o   8.0621   3.3983   0.1782   0.9370   0.1782   0.9370  ?   ?    8.0621   3.3983  ?   ?       ?      ? 
1 1 1    1   55    4 o   33.577   1.8024   11.492   1.2104   11.492   1.2104  ?   ?    33.577   1.8024  ?   ?       ?      ? 
1 1 1    1   55    5 o   14.050   3.7692   2.2180   1.0813   2.2180   1.0813  ?   ?    14.050   3.7692  ?   ?       ?      ? 
1 1 1    1   55    6 o   7.4536   3.2854  -0.1536   0.9523  -0.1536   0.9523  ?   ?    7.4536   3.2854  ?   ?       ?      ? 
1 1 1    1   55    7 o   8.5948   3.6817   0.1229   1.1305   0.1229   1.1305  ?   ?    8.5948   3.6817  ?   ?       ?      ? 
1 1 1    1   55    8 o   6.5866   3.1415  -1.2902   1.1397  -1.2902   1.1397  ?   ?    6.5866   3.1415  ?   ?       ?      ? 
1 1 1    1   55    9 o   7.1745   3.2561  -0.4301   1.0107  -0.4301   1.0107  ?   ?    7.1745   3.2561  ?   ?       ?      ? 
1 1 1    1   55   10 o   8.9353   3.7998   0.2396   1.1889   0.2396   1.1889  ?   ?    8.9353   3.7998  ?   ?       ?      ? 
1 1 1    1   55   11 o   6.7856   3.2682  -1.7265   1.3117  -1.7265   1.3117  ?   ?    6.7856   3.2682  ?   ?       ?      ? 
1 1 1    1   55   12 o   9.9881   4.2740   0.3164   1.5206   0.3164   1.5206  ?   ?    9.9881   4.2740  ?   ?       ?      ? 
1 1 1    1   55   13 o   20.612   4.3728   5.0043   1.7480   5.0043   1.7480  ?   ?    20.612   4.3728  ?   ?       ?      ? 
1 1 1    1   55   14 o   7.8247   3.6761  -1.2042   1.4838  -1.2042   1.4838  ?   ?    7.8247   3.6761  ?   ?       ?      ? 
1 1 1    1   55   15 o   16.765   4.8988   3.4744   1.7449   3.4744   1.7449  ?   ?    16.765   4.8988  ?   ?       ?      ? 
1 1 1    1   55   16 o   10.906   4.3431   1.0322   1.4193   1.0322   1.4193  ?   ?    10.906   4.3431  ?   ?       ?      ? 
1 1 1    1   56    0 o   17.514   3.2440   3.3608   1.0936   3.3608   1.0936  ?   ?    17.514   3.2440  ?   ?       ?      ? 
1 1 1    1   56    1 o   8.4505   3.5791   0.1966   1.0476   0.1966   1.0476  ?   ?    8.4505   3.5791  ?   ?       ?      ? 
1 1 1    1   56    2 o   12.851   3.7644   1.8524   1.0291   1.8524   1.0291  ?   ?    12.851   3.7644  ?   ?       ?      ? 
1 1 1    1   56    3 o   23.609   2.6023   5.8276   1.2288   5.8276   1.2288  ?   ?    23.609   2.6023  ?   ?       ?      ? 
1 1 1    1   56    4 o   7.4744   3.3389  -0.2765   1.0230  -0.2765   1.0230  ?   ?    7.4744   3.3389  ?   ?       ?      ? 
1 1 1    1   56    5 o   14.294   3.9456   2.3470   1.1643   2.3470   1.1643  ?   ?    14.294   3.9456  ?   ?       ?      ? 
1 1 1    1   56    6 o   8.0515   3.5513  -0.1260   1.1151  -0.1260   1.1151  ?   ?    8.0515   3.5513  ?   ?       ?      ? 
1 1 1    1   56    7 o   11.823   4.0518   1.5053   1.1551   1.5053   1.1551  ?   ?    11.823   4.0518  ?   ?       ?      ? 
1 1 1    1   56    8 o   10.114   3.9328   0.8448   1.1428   0.8448   1.1428  ?   ?    10.114   3.9328  ?   ?       ?      ? 
1 1 1    1   56    9 o   9.8550   4.0069   0.6298   1.2411   0.6298   1.2411  ?   ?    9.8550   4.0069  ?   ?       ?      ? 
1 1 1    1   56   10 o   8.8421   3.7890   0.1874   1.1981   0.1874   1.1981  ?   ?    8.8421   3.7890  ?   ?       ?      ? 
1 1 1    1   56   11 o   9.5810   4.2133   0.0338   1.5575   0.0338   1.5575  ?   ?    9.5810   4.2133  ?   ?       ?      ? 
1 1 1    1   56   12 o   17.932   4.7040   3.9137   1.7080   3.9137   1.7080  ?   ?    17.932   4.7040  ?   ?       ?      ? 
1 1 1    1   56   13 f   14.364   4.6910   2.4699   1.5483   2.4699   1.5483  ?   ?    14.364   4.6910  ?   ?       ?      ? 
1 1 1    1   56   14 o   8.6566   3.9439  -0.5130   1.5145  -0.5130   1.5145  ?   ?    8.6566   3.9439  ?   ?       ?      ? 
1 1 1    1   57    0 o   14.617   3.8765   2.4392   1.1520   2.4392   1.1520  ?   ?    14.617   3.8765  ?   ?       ?      ? 
1 1 1    1   57    1 o   6.7759   3.2438  -1.4838   1.2442  -1.4838   1.2442  ?   ?    6.7759   3.2438  ?   ?       ?      ? 
1 1 1    1   57    2 o   13.616   3.8679   2.1074   1.1028   2.1074   1.1028  ?   ?    13.616   3.8679  ?   ?       ?      ? 
1 1 1    1   57    3 o   6.2584   2.9839  -1.1643   1.0260  -1.1643   1.0260  ?   ?    6.2584   2.9839  ?   ?       ?      ? 
1 1 1    1   57    4 o   18.210   2.9944   3.5236   1.0906   3.5236   1.0906  ?   ?    18.210   2.9944  ?   ?       ?      ? 
1 1 1    1   57    5 o   11.063   3.7670   1.3025   0.9984   1.3025   0.9984  ?   ?    11.063   3.7670  ?   ?       ?      ? 
1 1 1    1   57    6 o   14.188   4.1741   2.3439   1.2626   2.3439   1.2626  ?   ?    14.188   4.1741  ?   ?       ?      ? 
1 1 1    1   57    7 o   15.202   3.6230   2.6358   1.0875   2.6358   1.0875  ?   ?    15.202   3.6230  ?   ?       ?      ? 
1 1 1    1   57    8 o   11.666   3.9203   1.4991   1.0813   1.4991   1.0813  ?   ?    11.666   3.9203  ?   ?       ?      ? 
1 1 1    1   57    9 o   14.044   4.0588   2.3009   1.2042   2.3009   1.2042  ?   ?    14.044   4.0588  ?   ?       ?      ? 
1 1 1    1   57   10 o   7.8103   3.5011  -0.2826   1.1336  -0.2826   1.1336  ?   ?    7.8103   3.5011  ?   ?       ?      ? 
1 1 1    1   57   11 o   15.165   4.4830   2.7771   1.4531   2.7771   1.4531  ?   ?    15.165   4.4830  ?   ?       ?      ? 
1 1 1    1   57   12 o   16.624   5.5007   3.6465   2.1289   3.6465   2.1289  ?   ?    16.624   5.5007  ?   ?       ?      ? 
1 1 1    1   58    0 o   15.417   3.9938   2.7709   1.2411   2.7709   1.2411  ?   ?    15.417   3.9938  ?   ?       ?      ? 
1 1 1    1   58    1 f   7.8061   3.5530  -0.5038   1.2227  -0.5038   1.2227  ?   ?    7.8061   3.5530  ?   ?       ?      ? 
1 1 1    1   58    2 o   10.006   3.8520   0.8817   1.0906   0.8817   1.0906  ?   ?    10.006   3.8520  ?   ?       ?      ? 
1 1 1    1   58    3 o   9.8554   4.1060   0.5376   1.3425   0.5376   1.3425  ?   ?    9.8554   4.1060  ?   ?       ?      ? 
1 1 1    1   58    4 o   10.880   4.1423   1.1213   1.2503   1.1213   1.2503  ?   ?    10.880   4.1423  ?   ?       ?      ? 
1 1 1    1   58    5 o   12.554   4.5672   1.7142   1.4868   1.7142   1.4868  ?   ?    12.554   4.5672  ?   ?       ?      ? 
1 1 1    1   58    6 o   15.579   4.0750   2.8508   1.2841   2.8508   1.2841  ?   ?    15.579   4.0750  ?   ?       ?      ? 
1 1 1    1   58    7 o   6.4497   3.0667  -1.1305   1.0752  -1.1305   1.0752  ?   ?    6.4497   3.0667  ?   ?       ?      ? 
1 1 1    1   58    8 o   7.6400   3.4869  -0.5284   1.1950  -0.5284   1.1950  ?   ?    7.6400   3.4869  ?   ?       ?      ? 
1 1 1    1   58    9 o   10.408   4.3910   0.6298   1.5667   0.6298   1.5667  ?   ?    10.408   4.3910  ?   ?       ?      ? 
1 1 1    1   59    0 o   7.9244   3.6125  -0.5161   1.2749  -0.5161   1.2749  ?   ?    7.9244   3.6125  ?   ?       ?      ? 
1 1 1    1   59    1 o   14.590   3.4940   2.4361   1.0076   2.4361   1.0076  ?   ?    14.590   3.4940  ?   ?       ?      ? 
1 1 1    1   59    2 o   7.9865   3.5163  -0.0614   1.0875  -0.0614   1.0875  ?   ?    7.9865   3.5163  ?   ?       ?      ? 
1 1 1    1   59    3 o   11.394   4.1560   1.3793   1.2319   1.3793   1.2319  ?   ?    11.394   4.1560  ?   ?       ?      ? 
1 1 1    1   59    4 o   7.3177   3.3220  -0.3871   1.0537  -0.3871   1.0537  ?   ?    7.3177   3.3220  ?   ?       ?      ? 
1 1 1    2    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    5 o  116.650   1.8036  136.182   4.2056  136.182   4.2056  136.182   4.2056  116.650   1.8036  116.650   1.8036 0.000000 0.000000 
1 1 1    2    0    6 o   78.200   1.4468   61.219   2.2610   61.219   2.2610   61.219   2.2610   78.200   1.4468   78.200   1.4468 0.000000 0.000000 
1 1 1    2    0    7 o   87.256   1.4497   76.204   2.5283   76.204   2.5283   76.204   2.5283   87.256   1.4497   87.256   1.4497 0.000000 0.000000 
1 1 1    2    0    8 o  223.204   2.9913  498.582   13.348  498.582   13.348  498.582   13.348  223.204   2.9913  223.204   2.9913 0.000000 0.000000 
1 1 1    2    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   10 o   65.812   1.2590   43.361   1.6558   43.361   1.6558   43.361   1.6558   65.812   1.2590   65.812   1.2590 0.000000 0.000000 
1 1 1    2    0   11 o  384.665   4.6807  1480.79   35.998  1480.79   35.998  1480.79   35.998  384.665   4.6807  384.665   4.6807 0.000000 0.000000 
1 1 1    2    0   12 o  309.332   3.8760  957.505   23.971  957.505   23.971  957.505   23.971  309.332   3.8760  309.332   3.8760 0.000000 0.000000 
1 1 1    2    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   14 o   84.063   2.3135   70.831   3.8830   70.831   3.8830   70.831   3.8830   84.063   2.3135   84.063   2.3135 0.000000 0.000000 
1 1 1    2    0   15 o   6.6697   4.2021   0.2458   1.1551   0.2458   1.1551   0.2458   1.1551   6.6697   4.2021   6.6697   4.2021 0.000000 0.000000 
1 1 1    2    0   16 o  106.185   2.0181  112.884   4.2824  112.884   4.2824  112.884   4.2824  106.185   2.0181  106.185   2.0181 0.000000 0.000000 
1 1 1    2    0   17 o   24.298   1.6333   5.9843   0.7864   5.9843   0.7864   5.9843   0.7864   24.298   1.6333   24.298   1.6333 0.000000 0.000000 
1 1 1    2    0   18 o   27.794   2.3364   7.8889   1.2810   7.8889   1.2810   7.8889   1.2810   27.794   2.3364   27.794   2.3364 0.000000 0.000000 
1 1 1    2    0   19 o  181.409   3.0535  329.512   11.071  329.512   11.071  329.512   11.071  181.409   3.0535  181.409   3.0535 0.000000 0.000000 
1 1 1    2    0   20 o  352.854   4.7625  1247.33   33.595  1247.33   33.595  1247.33   33.595  352.854   4.7625  352.854   4.7625 0.000000 0.000000 
1 1 1    2    0   21 o  486.285   5.9393  2371.22   57.744  2371.22   57.744  2371.22   57.744  486.285   5.9393  486.285   5.9393 0.000000 0.000000 
1 1 1    2    0   22 o  192.514   2.6836  371.030   10.328  371.030   10.328  371.030   10.328  192.514   2.6836  192.514   2.6836 0.000000 0.000000 
1 1 1    2    0   23 o  130.482   2.0435  170.431   5.3299  170.431   5.3299  170.431   5.3299  130.482   2.0435  130.482   2.0435 0.000000 0.000000 
1 1 1    2    0   24 o  239.224   3.3094  573.143   15.827  573.143   15.827  573.143   15.827  239.224   3.3094  239.224   3.3094 0.000000 0.000000 
1 1 1    2    0   25 o   58.216   1.7661   33.995   2.0521   33.995   2.0521   33.995   2.0521   58.216   1.7661   58.216   1.7661 0.000000 0.000000 
1 1 1    2    0   26 o  116.669   1.9840  136.298   4.6264  136.298   4.6264  136.298   4.6264  116.669   1.9840  116.669   1.9840 0.000000 0.000000 
1 1 1    2    0   27 o  211.019   3.1191  446.251   13.157  446.251   13.157  446.251   13.157  211.019   3.1191  211.019   3.1191 0.000000 0.000000 
1 1 1    2    0   28 o   36.423   1.7118   13.363   1.2411   13.363   1.2411   13.363   1.2411   36.423   1.7118   36.423   1.7118 0.000000 0.000000 
1 1 1    2    0   29 o   63.384   1.5116   40.271   1.9139   40.271   1.9139   40.271   1.9139   63.384   1.5116   63.384   1.5116 0.000000 0.000000 
1 1 1    2    0   30 o  119.637   2.1070  143.496   5.0381  143.496   5.0381  143.496   5.0381  119.637   2.1070  119.637   2.1070 0.000000 0.000000 
1 1 1    2    0   31 o  108.644   1.9496  118.352   4.2332  118.352   4.2332  118.352   4.2332  108.644   1.9496  108.644   1.9496 0.000000 0.000000 
1 1 1    2    0   32 o   21.597   3.6196   5.0135   1.4469   5.0135   1.4469   5.0135   1.4469   21.597   3.6196   21.597   3.6196 0.000000 0.000000 
1 1 1    2    0   33 o   47.097   1.8620   22.333   1.7480   22.333   1.7480   22.333   1.7480   47.097   1.8620   47.097   1.8620 0.000000 0.000000 
1 1 1    2    0   34 o   52.156   2.0775   27.421   2.1596   27.421   2.1596   27.421   2.1596   52.156   2.0775   52.156   2.0775 0.000000 0.000000 
1 1 1    2    0   35 o   5.1198   3.6636  -1.9231   1.5514  -1.9231   1.5514  -1.9231   1.5514   5.1198   3.6636   5.1198   3.6636 0.000000 0.000000 
1 1 1    2    0   36 o   21.793   3.9442   5.2316   1.5606   5.2316   1.5606   5.2316   1.5606   21.793   3.9442   21.793   3.9442 0.000000 0.000000 
1 1 1    2    0   37 o   43.483   1.9870   19.132   1.7203   19.132   1.7203   19.132   1.7203   43.483   1.9870   43.483   1.9870 0.000000 0.000000 
1 1 1    2    0   38 o   39.192   2.1376   15.615   1.6650   15.615   1.6650   15.615   1.6650   39.192   2.1376   39.192   2.1376 0.000000 0.000000 
1 1 1    2    0   39 o   29.742   3.0912   9.2989   1.8033   9.2989   1.8033   9.2989   1.8033   29.742   3.0912   29.742   3.0912 0.000000 0.000000 
1 1 1    2    0   40 o   82.055   2.2576   68.306   3.6987   68.306   3.6987   68.306   3.6987   82.055   2.2576   82.055   2.2576 0.000000 0.000000 
1 1 1    2    0   41 o   3.4664   2.5911  -4.3008   1.3732  -4.3008   1.3732  -4.3008   1.3732   3.4664   2.5911   3.4664   2.5911 0.000000 0.000000 
1 1 1    2    0   42 o   44.785   2.3110   20.573   2.0582   20.573   2.0582   20.573   2.0582   44.785   2.3110   44.785   2.3110 0.000000 0.000000 
1 1 1    2    0   43 o   7.6785   4.9347   0.3994   1.6712   0.3994   1.6712   0.3994   1.6712   7.6785   4.9347   7.6785   4.9347 0.000000 0.000000 
1 1 1    2    0   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    6 o  314.621   3.3429  986.065   14.113  964.021   23.624  1018.78   35.058  310.351   3.8060  318.892   5.4968 -8.540833 6.685815 
1 1 1    2    1    7 o  235.762   2.1593  552.721   7.1475  607.466   15.722  507.089   13.105  246.394   3.1905  225.130   2.9106 21.26430 4.318655 
1 1 1    2    1    8 o  289.649   2.6219  836.080   10.694  772.475   19.968  909.422   23.025  277.843   3.5934  301.454   3.8189 -23.61127 5.243727 
1 1 1    2    1    9 o  459.630   5.4315   0.0000   0.0000  ?   ?   2115.16   49.929  ?   ?   459.630   5.4315      ?      ? 
1 1 1    2    1   10 o  420.011   4.4597  1745.06   24.770  1667.50   40.363  1868.25   64.116  408.185   4.9442  431.837   7.4236 -23.65234 8.919353 
1 1 1    2    1   11 o  343.648   3.0940  1179.03   14.992  1238.99   31.795  1125.53   28.367  351.892   4.5177  335.404   4.2288 16.48761 6.188084 
1 1 1    2    1   12 o  557.136   9.5666  3111.47  106.598  3111.47  106.598  ?   ?   557.136   9.5666  ?   ?       ?      ? 
1 1 1    2    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   14 o  443.685   3.8870  1968.79   24.346  2011.62   50.762  1929.31   46.783  448.308   5.6615  439.063   5.3276 9.244568 7.774069 
1 1 1    2    1   15 o  119.838   1.4778  143.336   2.4999  132.913   4.7800  154.764   5.2408  115.280   2.0732  124.396   2.1065 -9.115440 2.955613 
1 1 1    2    1   16 o  305.675   2.8757  932.651   12.387  983.488   26.407  887.734   23.332  313.494   4.2117  297.857   3.9166 15.63754 5.751380 
1 1 1    2    1   17 o  582.718   4.7310  3398.91   38.899  3279.23   74.189  3530.83   81.777  571.992   6.4851  593.443   6.8900 -21.45020 9.461978 
1 1 1    2    1   18 o  297.832   2.7545  886.610   11.577  923.120   24.321  853.444   22.094  303.666   4.0046  291.998   3.7832 11.66821 5.509014 
1 1 1    2    1   19 o  362.726   5.2128  1318.98   37.816  1318.98   37.816  ?   ?   362.726   5.2128  ?   ?       ?      ? 
1 1 1    2    1   20 o  138.421   1.7433  191.770   3.4102  193.305   6.6939  190.175   6.9519  138.989   2.4081  137.854   2.5215 1.134338 3.486638 
1 1 1    2    1   21 o  125.517   1.5116  157.303   2.6759  175.660   5.6156  140.593   5.1118  132.498   2.1191  118.536   2.1562 13.96194 3.023248 
1 1 1    2    1   22 o   16.610   2.1548   2.8219   0.4938   3.2225   0.9984   2.4299   0.9769   17.941   2.7824   15.279   3.2910 2.662563 4.309621 
1 1 1    2    1   23 o  224.670   2.2914  505.121   7.2398  499.197   13.594  511.872   15.489  223.281   3.0441  226.059   3.4259 -2.777512 4.582898 
1 1 1    2    1   24 o   87.564   1.2773   76.931   1.5755   82.787   3.0996   70.877   3.2041   90.965   1.7038   84.162   1.9035 6.802460 2.554638 
1 1 1    2    1   25 o  191.640   2.1066  367.949   5.6974  369.365   11.001  366.428   11.818  192.035   2.8643  191.245   3.0897 0.7899170 4.213140 
1 1 1    2    1   26 o  126.467   1.4267  159.759   2.5433  167.270   5.4036  153.081   4.8046  129.265   2.0901  123.669   1.9425 5.595383 2.853434 
1 1 1    2    1   27 o  111.167   1.4883  123.726   2.3327  124.327   4.8937  123.178   4.4575  111.419   2.1961  110.916   2.0094 0.5025406 2.976645 
1 1 1    2    1   28 o   49.907   1.2492   24.943   0.8817   25.049   1.7664   24.837   1.7603   50.013   1.7659   49.801   1.7673 0.2121086 2.498371 
1 1 1    2    1   29 o  139.672   1.7014  195.722   3.3604  200.015   6.7891  191.514   6.6539  141.188   2.4043  138.155   2.4081 3.033417 3.402896 
1 1 1    2    1   30 o   57.183   1.1629   32.674   0.9371   34.649   1.9999   30.932   1.7633   58.801   1.7005   55.565   1.5867 3.235882 2.325840 
1 1 1    2    1   31 o  101.209   1.4353  103.048   2.0443  107.452   3.9322   98.279   4.2578  103.490   1.8998   98.928   2.1520 4.561684 2.870566 
1 1 1    2    1   32 f   51.604   1.3781   26.763   0.9919   33.777   2.1074   20.527   1.8739   58.011   1.8164   45.198   2.0730 12.81238 2.756189 
1 1 1    2    1   33 o  102.735   1.4702  106.096   2.1297  105.495   4.0704  106.755   4.4667  102.454   1.9864  103.015   2.1680 -0.5606842 2.940420 
1 1 1    2    1   34 o  156.633   2.0050  248.182   4.4381  235.588   8.6446  261.470   9.1208  152.554   2.8333  160.712   2.8376 -8.158463 4.009931 
1 1 1    2    1   35 f   11.158   3.2721   0.4007   0.8515   0.6543   1.6742   0.1382   1.7326   11.507   4.6631   10.809   4.5916 0.6982718 6.544215 
1 1 1    2    1   36 o  115.216   1.5389  134.200   2.5029  136.326   5.2101  132.234   4.8169  116.052   2.2447  114.380   2.1057 1.672020 3.077763 
1 1 1    2    1   37 o   20.256   2.4450   4.2910   0.6747   4.1533   1.2227   4.4605   1.5053   20.115   3.0392   20.398   3.8309 -0.2831097 4.890073 
1 1 1    2    1   38 f   38.250   1.6525   14.878   0.8924   13.772   1.7142   16.079   1.8616   36.771   2.3309   39.728   2.3430 -2.957020 3.304910 
1 1 1    2    1   39 f   37.850   1.8489   14.772   0.9714   10.930   1.8371   19.083   2.0613   32.525   2.8241   43.175   2.3872 -10.65001 3.697846 
1 1 1    2    1   40 o   14.713   3.3473   2.3327   0.8372   3.2502   1.5698   1.2841   1.7940   16.902   4.5447   12.524   4.9157 4.377619 6.694647 
1 1 1    2    1   41 f   9.6429   3.1911  -1.6781   1.0966  -0.7803   1.9384  -2.8477   2.5252   9.7768   4.4563   9.5090   4.5687 0.2677803 6.382135 
1 1 1    2    1   42 o   53.583   1.6433   29.642   1.2184   30.763   2.7955   28.775   2.1596   54.262   2.5760   52.904   2.0411 1.358238 3.286571 
1 1 1    2    1   43 o   11.678   3.5716   0.2961   1.1030   1.7203   2.3931  -0.9216   2.0459   13.634   5.5571   9.7224   4.4881 3.911284 7.143129 
1 1 1    2    1   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    0 o  168.470   1.8643  283.681   4.2042  285.177   10.408  282.667   7.0533  168.831   3.0824  168.108   2.0978 0.7228241 3.728518 
1 1 1    2    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    4 o  200.215   1.8232  400.994   5.1613  388.629   10.230  413.586   10.417  197.100   2.5951  203.331   2.5616 -6.231171 3.646407 
1 1 1    2    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    7 o  175.668   1.7458  299.685   4.2109  382.418   10.343  242.875   7.1025  195.515   2.6452  155.821   2.2790 39.69420 3.491556 
1 1 1    2    2    8 o  487.052   8.1806  2380.13   79.688  2380.13   79.688  ?   ?   487.052   8.1806  ?   ?       ?      ? 
1 1 1    2    2    9 o  193.187   1.8968  373.157   5.1715  377.625   10.783  369.039   9.9379  194.296   2.7748  192.078   2.5869 2.217712 3.793669 
1 1 1    2    2   10 o  440.372   4.6240  1955.13   27.989  2042.84   50.009  1843.64   63.566  451.752   5.5350  428.992   7.4087 22.76053 9.248014 
1 1 1    2    2   11 o  392.282   3.4469  1538.80   19.093  1572.94   39.693  1507.17   36.790  396.464   5.0059  388.101   4.7398 8.363007 6.893815 
1 1 1    2    2   12 o   88.801   1.1553   73.579   1.3433  105.575   3.7939   56.039   2.0797  102.745   1.8463   74.858   1.3891 27.88771 2.310502 
1 1 1    2    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2   15 o  268.810   2.4174  722.903   9.1891  733.040   18.352  712.737   18.404  270.699   3.3898  266.922   3.4475 3.776703 4.834862 
1 1 1    2    2   16 o  483.607   4.1453  2319.96   27.959  2119.14   49.874  2576.16   63.630  460.064   5.4203  507.150   6.2733 -47.08551 8.290623 
1 1 1    2    2   17 o  245.215   2.3201  596.192   7.9560  667.465   17.919  539.277   14.309  258.268   3.4691  232.163   3.0818 26.10532 4.640214 
1 1 1    2    2   18 o  321.598   2.8224  1034.78   12.825  1059.42   26.453  1011.59   24.895  325.306   4.0659  317.890   3.9157 7.415863 5.644836 
1 1 1    2    2   19 o  105.908   1.4689  110.975   2.1721  126.348   4.9398   98.909   3.8769  112.379   2.1978   99.435   1.9494 12.94397 2.937800 
1 1 1    2    2   20 o  143.852   1.7677  206.254   3.5831  226.895   7.6739  188.175   6.7215  150.574   2.5482  137.130   2.4508 13.44447 3.535481 
1 1 1    2    2   21 o  273.916   2.5355  744.828   9.6939  825.120   21.977  681.461   17.344  286.973   3.8291  260.859   3.3245 26.11401 5.070941 
1 1 1    2    2   22 o  298.092   2.7491  889.510   11.576  946.940   23.995  835.977   22.367  307.375   3.9033  288.810   3.8723 18.56509 5.498210 
1 1 1    2    2   23 o  157.268   1.7820  246.066   3.9363  270.735   8.6385  225.414   7.2315  164.460   2.6263  150.077   2.4093 14.38385 3.563990 
1 1 1    2    2   24 f   66.883   1.3092   44.742   1.2364   44.203   2.3869   45.321   2.5651   66.467   1.7956   67.300   1.9057 -0.8330994 2.618391 
1 1 1    2    2   25 o  136.063   1.5881  185.462   3.0520  174.041   6.0887  196.940   6.1194  131.856   2.3088  140.270   2.1813 -8.414063 3.176293 
1 1 1    2    2   26 o   46.432   1.2249   21.567   0.7984   25.728   1.6773   17.787   1.5237   50.706   1.6540   42.158   1.8072 8.548153 2.449776 
1 1 1    2    2   27 o  210.810   2.1345  445.290   6.3565  459.850   13.179  431.723   12.279  214.124   3.0774  207.495   2.9588 6.628708 4.269058 
1 1 1    2    2   28 o   52.928   1.3319   27.386   0.9754   35.472   2.3194   21.516   1.6835   59.506   1.9488   46.350   1.8160 13.15601 2.663818 
1 1 1    2    2   29 o   79.683   1.4174   63.204   1.5856   75.209   3.4591   53.044   2.9276   86.621   1.9967   72.745   2.0123 13.87650 2.834759 
1 1 1    2    2   30 o  124.317   1.4246  155.102   2.5021  163.719   5.0196  146.537   4.9889  127.771   1.9643  120.863   2.0639 6.908165 2.849237 
1 1 1    2    2   31 o   67.695   1.2747   46.195   1.2092   49.570   2.3101   42.489   2.5375   70.319   1.6426   65.071   1.9498 5.248634 2.549477 
1 1 1    2    2   32 o   60.281   1.3404   36.414   1.1390   35.005   2.1535   37.994   2.4177   59.055   1.8233   61.506   1.9654 -2.451138 2.680862 
1 1 1    2    2   33 o   99.347   1.5061   98.560   2.1020   84.704   3.8738  114.997   4.5957   91.774   2.1105  106.921   2.1491 -15.14750 3.012135 
1 1 1    2    2   34 o   38.978   1.7069   15.585   0.9170   11.637   1.8371   19.519   1.8309   33.922   2.7078   44.035   2.0789 -10.11287 3.413815 
1 1 1    2    2   35 o   21.739   2.6681   4.8568   0.7860   3.3208   1.3916   6.8506   1.8063   17.611   4.0354   25.868   3.4915 -8.256493 5.336186 
1 1 1    2    2   36 o   65.276   1.3715   43.112   1.2561   44.682   2.3747   41.349   2.6665   66.587   1.7831   63.965   2.0843 2.621838 2.742988 
1 1 1    2    2   37 o   59.511   1.3360   35.609   1.1122   33.826   2.0214   37.792   2.4730   57.906   1.7454   61.115   2.0232 -3.209198 2.672018 
1 1 1    2    2   38 o   57.609   1.4153   33.663   1.1516   34.492   2.2610   32.803   2.3470   58.357   1.9372   56.861   2.0638 1.495880 2.830577 
1 1 1    2    2   39 f   20.149   3.4094   4.6374   0.9546   5.0319   1.7326   4.1533   2.1258   21.352   4.2071   18.945   5.3664 2.407021 6.818888 
1 1 1    2    2   40 o   58.198   1.6455   34.798   1.3513   33.042   2.7464   36.498   2.6604   56.690   2.4223   59.707   2.2278 -3.017105 3.291005 
1 1 1    2    2   41 o   15.129   3.9232   2.3370   1.1628   3.4130   2.0828   0.9769   2.6327   16.938   5.4350   13.320   5.6592 3.618180 7.846404 
1 1 1    2    2   42 o   30.191   2.4592   10.041   1.0055   8.4111   2.2303   11.379   1.8309   27.505   4.0542   32.877   2.7845 -5.371283 4.918373 
1 1 1    2    2   43 o   12.081   3.3393   1.2926   0.8474   0.6543   1.7357   1.9016   1.6558   10.974   4.6255   13.187   4.8175 -2.213169 6.678597 
1 1 1    2    2   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3    0 o  232.770   3.0239  538.132   9.8839  615.991   21.765  473.361   18.106  248.069   4.3869  217.472   4.1629 30.59721 6.047710 
1 1 1    2    3    1 f  202.165   2.2689  397.147   5.8927  456.566   16.429  363.915   9.1883  213.593   3.8459  190.737   2.4086 22.85559 4.537883 
1 1 1    2    3    2 o  284.122   3.0643  776.946   11.057  696.151   16.957  928.333   31.774  263.775   3.2144  304.468   5.2179 -40.69263 6.128514 
1 1 1    2    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3    6 o   74.956   0.9284   53.783   0.9443   40.999   1.5483   73.771   2.4207   64.028   1.2091   85.885   1.4093 -21.85731 1.856872 
1 1 1    2    3    7 o  138.828   1.4536  192.521   2.8504  182.670   5.4897  203.160   5.9290  135.140   2.0311  142.517   2.0801 -7.377121 2.907261 
1 1 1    2    3    8 o  260.471   2.4021  671.068   8.7295  597.795   15.538  765.013   19.922  244.439   3.1783  276.502   3.6025 -32.06323 4.804134 
1 1 1    2    3    9 o  288.733   2.6196  833.872   10.692  847.856   21.854  820.478   20.933  291.100   3.7537  286.365   3.6549 4.734375 5.239140 
1 1 1    2    3   10 o  355.496   3.1593  1264.29   15.862  1273.94   32.787  1255.25   30.726  356.803   4.5946  354.189   4.3375 2.614044 6.318599 
1 1 1    2    3   11 o  135.995   1.4386  183.053   2.7409  153.846   4.9705  218.957   6.1102  124.028   2.0038  147.963   2.0648 -23.93547 2.877227 
1 1 1    2    3   12 o  424.571   3.6534  1801.78   21.896  1862.74   45.803  1745.96   41.948  431.434   5.3083  417.708   5.0212 13.72635 7.306885 
1 1 1    2    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3   14 o  423.724   7.0532  1797.96   59.772  1797.96   59.772  ?   ?   423.724   7.0532  ?   ?       ?      ? 
1 1 1    2    3   15 o  215.719   2.1236  464.223   6.4626  423.933   12.282  508.969   13.640  205.867   2.9830  225.570   3.0234 -19.70343 4.247210 
1 1 1    2    3   16 o  207.773   2.1405  425.675   6.1884  495.621   14.328  372.495   10.893  222.577   3.2186  192.969   2.8226 29.60788 4.280926 
1 1 1    2    3   17 o  244.890   2.2847  598.260   7.8908  650.413   16.736  551.737   14.930  254.955   3.2822  234.824   3.1790 20.13065 4.569301 
1 1 1    2    3   18 o  343.928   3.1064  1179.27   15.033  1277.33   32.542  1095.07   27.940  357.141   4.5559  330.716   4.2241 26.42584 6.212825 
1 1 1    2    3   19 o  161.166   1.8586  257.663   4.1940  289.026   9.3911  232.354   7.5786  169.946   2.7630  152.387   2.4866 17.55916 3.717175 
1 1 1    2    3   20 o  201.073   2.0660  403.534   5.8141  391.068   10.635  418.566   12.826  197.672   2.6901  204.473   3.1363 -6.801010 4.131927 
1 1 1    2    3   21 o  123.623   1.4965  151.858   2.5992  171.460   5.7016  135.435   4.7770  130.902   2.1778  116.344   2.0529 14.55766 2.992909 
1 1 1    2    3   22 o  189.569   1.8934  359.240   5.0682  343.179   9.7259  376.716   10.583  185.155   2.6264  193.984   2.7278 -8.828384 3.786703 
1 1 1    2    3   23 o   67.213   2.0182   44.993   1.9001   36.099   3.5267   55.382   4.1195   60.046   2.9366   74.379   2.7693 -14.33288 4.036430 
1 1 1    2    3   24 o  130.131   1.5074  168.419   2.7585  149.662   5.0995  190.522   6.0088  122.290   2.0850  137.973   2.1775 -15.68283 3.014792 
1 1 1    2    3   25 o  288.926   2.7068  835.677   11.029  803.318   20.917  871.765   23.329  283.049   3.6950  294.803   3.9567 -11.75430 5.413699 
1 1 1    2    3   26 o  272.786   2.6196  744.423   10.076  801.109   21.427  694.109   19.019  282.537   3.7919  263.035   3.6153 19.50223 5.239152 
1 1 1    2    3   27 o  212.180   2.1715  451.040   6.5094  427.471   12.583  476.301   13.486  206.449   3.0475  217.911   3.0944 -11.46243 4.343073 
1 1 1    2    3   28 o  114.704   1.3687  131.786   2.2200  133.893   4.4913  129.727   4.3899  115.609   1.9424  113.798   1.9288 1.811188 2.737393 
1 1 1    2    3   29 o  113.871   1.4823  128.512   2.3595  148.912   5.3453  112.392   4.2240  121.853   2.1933  105.889   1.9945 15.96483 2.964605 
1 1 1    2    3   30 o   40.309   1.4287   16.699   0.7656   18.521   1.3271   14.214   1.8094   42.998   1.5432   37.621   2.4048 5.377338 2.857378 
1 1 1    2    3   31 o   63.098   1.1907   39.928   1.0621   41.119   2.1228   38.735   2.1258   64.043   1.6573   62.154   1.7101 1.889248 2.381419 
1 1 1    2    3   32 o   39.153   1.5777   15.623   0.8569   18.248   1.6589   12.819   1.7725   42.626   1.9458   35.680   2.4839 6.946106 3.155353 
1 1 1    2    3   33 o   86.344   1.4781   75.013   1.7975   74.235   3.7786   75.719   3.4283   85.891   2.1996   86.797   1.9749 -0.9065552 2.956121 
1 1 1    2    3   34 o  126.255   1.7178  160.669   3.0517  164.260   6.5219  157.510   5.7354  127.517   2.5572  124.993   2.2943 2.524498 3.435589 
1 1 1    2    3   35 o   50.969   1.4964   25.666   1.0515   22.106   1.8002   30.665   2.5283   46.847   1.9213   55.091   2.2946 -8.243675 2.992803 
1 1 1    2    3   36 o   76.432   1.4469   58.751   1.5558   54.356   2.8877   63.885   3.3731   73.377   1.9677   79.488   2.1217 -6.111214 2.893722 
1 1 1    2    3   37 o   65.024   1.3424   42.742   1.2313   47.257   2.5160   38.415   2.4115   68.409   1.8389   61.639   1.9562 6.769741 2.684819 
1 1 1    2    3   38 o   21.805   2.9492   5.1640   0.8855   6.2484   1.7787   4.0888   1.7633   24.446   3.6379   19.163   4.6430 5.282816 5.898447 
1 1 1    2    3   39 o   78.686   1.5721   63.278   1.7460   60.313   3.5451   66.155   3.4406   76.805   2.3078   80.567   2.1353 -3.761620 3.144131 
1 1 1    2    3   40 o   15.117   3.7686   2.4638   1.0039   2.3470   1.9354   2.5897   2.0859   14.812   5.2282   15.421   5.4293 -0.6090202 7.537287 
1 1 1    2    3   41 o   7.5911   2.5914  -2.3738   0.7721  -3.6035   1.3302  -0.6728   1.8401   5.5587   2.7794   9.6236   4.3745 -4.064874 5.182779 
1 1 1    2    3   42 o   17.205   3.3734   3.5786   0.8877   4.5097   1.6312   2.4668   1.9476   19.744   4.2525   14.666   5.2378 5.078686 6.746742 
1 1 1    2    3   43 o   25.722   2.9532   7.6017   1.0296   9.2928   2.0920   5.9627   2.0275   29.096   3.5951   22.348   4.6863 6.747986 5.906466 
1 1 1    2    3   44 o   45.372   4.9968   0.0000   0.0000  ?   ?    24.957   4.5343  ?   ?    45.372   4.9968      ?      ? 
1 1 1    2    4    0 o  403.975   6.5797  1635.66   53.161  1635.66   53.161  ?   ?   403.975   6.5797  ?   ?       ?      ? 
1 1 1    2    4    1 o  365.513   6.1972   0.0000   0.0000  ?   ?   1338.70   45.303  ?   ?   365.513   6.1972      ?      ? 
1 1 1    2    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4    4 o  381.414   6.6041  1458.43   50.378  1458.43   50.378  ?   ?   381.414   6.6041  ?   ?       ?      ? 
1 1 1    2    4    5 o  221.869   2.0477  489.872   6.3766  456.315   11.698  530.083   14.018  213.567   2.7388  230.171   3.0450 -16.60399 4.095482 
1 1 1    2    4    6 o  548.865   8.9566   0.0000   0.0000  ?   ?   3027.09   98.319  ?   ?   548.865   8.9566      ?      ? 
1 1 1    2    4    7 o  188.580   1.8665  355.775   4.9722  355.267   10.224  356.257   9.6799  188.447   2.7126  188.714   2.5647 -0.2662201 3.733073 
1 1 1    2    4    8 o  486.522   5.7927   0.0000   0.0000  ?   ?   2370.68   56.365  ?   ?   486.522   5.7927      ?      ? 
1 1 1    2    4    9 o  374.680   3.2591  1401.11   17.218  1495.76   36.594  1317.01   32.517  386.589   4.7329  362.771   4.4818 23.81876 6.518165 
1 1 1    2    4   10 o  588.896   9.7654   0.0000   0.0000  ?   ?   3478.18  115.016  ?   ?   588.896   9.7654      ?      ? 
1 1 1    2    4   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4   12 f  180.345   1.8568  324.506   4.7240  304.558   8.9641  346.730   9.9871  174.501   2.5685  186.189   2.6820 -11.68858 3.713505 
1 1 1    2    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4   15 o  551.613   4.7595  3045.18   37.106  2917.63   72.284  3179.73   76.247  539.755   6.6960  563.470   6.7658 -23.71423 9.519094 
1 1 1    2    4   16 o  158.469   1.6330  249.236   3.6293  279.229   8.0517  224.621   6.6079  167.080   2.4095  149.858   2.2047 17.22247 3.265978 
1 1 1    2    4   17 o  559.285   4.6147  3118.14   36.261  3410.90   79.380  2871.95   66.755  583.258   6.8049  535.312   6.2351 47.94666 9.229483 
1 1 1    2    4   18 o  186.623   1.9702  348.136   5.1946  361.955   10.764  335.247   10.039  190.197   2.8298  183.049   2.7422 7.148422 3.940497 
1 1 1    2    4   19 o  153.282   1.7824  234.936   3.8566  239.696   8.0425  230.550   7.4097  154.770   2.5982  151.794   2.4407 2.975311 3.564784 
1 1 1    2    4   20 o  150.614   1.7801  225.541   3.7655  204.997   6.9089  250.150   8.2760  143.129   2.4135  158.098   2.6173 -14.96941 3.560286 
1 1 1    2    4   21 o  111.103   1.3188  123.040   2.0644  108.905   3.8922  139.005   4.3960  104.333   1.8653  117.873   1.8647 -13.53940 2.637519 
1 1 1    2    4   22 o  183.680   1.7612  336.728   4.5629  365.171   9.6676  311.304   8.6415  191.002   2.5307  176.358   2.4500 14.64412 3.522378 
1 1 1    2    4   23 o  100.804   1.6062  101.684   2.2892   98.098   4.5312  105.345   4.6264   99.008   2.2883  102.601   2.2546 -3.592972 3.212385 
1 1 1    2    4   24 o  118.717   1.3420  140.995   2.2498  152.967   4.6080  129.574   4.3960  123.642   1.8634  113.793   1.9316 9.848946 2.683931 
1 1 1    2    4   25 o   94.305   1.2851   88.194   1.6872   96.848   3.8584   81.469   2.9983   98.374   1.9611   90.236   1.6614 8.138039 2.570223 
1 1 1    2    4   26 o  177.715   1.9208  316.084   4.8231  332.802   9.9778  300.441   9.3358  182.257   2.7373  173.174   2.6955 9.082581 3.841690 
1 1 1    2    4   27 o  106.654   1.3823  113.850   2.0841  111.148   4.0796  116.671   4.2609  105.362   1.9360  107.946   1.9736 -2.583633 2.764635 
1 1 1    2    4   28 o   84.044   1.2030   70.677   1.4270   64.023   2.7648   77.774   2.9491   79.957   1.7289   88.130   1.6732 -8.172897 2.405956 
1 1 1    2    4   29 f  165.594   1.7605  275.024   4.1158  282.212   8.5801  268.397   7.9104  167.653   2.5589  163.534   2.4186 4.119858 3.520994 
1 1 1    2    4   30 o   68.675   1.1369   47.240   1.1019   46.882   2.1197   47.628   2.2948   68.408   1.5493   68.941   1.6643 -0.5328674 2.273809 
1 1 1    2    4   31 o   83.497   1.2967   69.710   1.5182   67.037   2.7924   72.895   3.3270   81.765   1.7076   85.228   1.9518 -3.462517 2.593350 
1 1 1    2    4   32 o   74.803   1.3533   56.266   1.4285   51.825   2.8508   60.727   2.8631   71.829   1.9844   77.778   1.8406 -5.949356 2.706601 
1 1 1    2    4   33 o  156.295   1.8510  245.703   4.0652  234.790   7.5387  258.475   8.8228  152.617   2.4698  159.973   2.7576 -7.355881 3.701919 
1 1 1    2    4   34 o   55.102   1.3972   30.592   1.0862   29.252   2.2211   31.875   2.1258   53.905   2.0602   56.300   1.8879 -2.395363 2.794391 
1 1 1    2    4   35 o   64.384   1.4501   41.822   1.3194   43.352   2.6266   40.277   2.6511   65.580   2.0026   63.187   2.0978 2.393116 2.900207 
1 1 1    2    4   36 o   64.055   1.4337   41.467   1.2979   43.420   2.6081   39.534   2.5835   65.569   1.9888   62.542   2.0655 3.027122 2.867330 
1 1 1    2    4   37 o   37.411   2.0348   14.365   1.0711   12.482   2.1074   16.312   2.1780   34.866   3.0222   39.956   2.7256 -5.090240 4.069656 
1 1 1    2    4   38 o   38.041   1.7418   14.793   0.9352   15.449   1.8401   14.116   1.9016   38.930   2.3634   37.151   2.5592 1.778610 3.483558 
1 1 1    2    4   39 o   9.4118   3.0482  -0.8652   0.7953  -1.5452   1.2380   0.3564   2.2241   6.7902   3.2470   12.033   5.1597 -5.243251 6.096385 
1 1 1    2    4   40 f   47.559   1.8029   22.956   1.1727   20.917   1.9937   25.869   2.8477   45.215   2.2047   49.903   2.8533 -4.688519 3.605811 
1 1 1    2    4   41 o   50.094   1.5624   25.772   1.0886   25.482   1.9661   26.130   2.4392   49.921   1.9692   50.266   2.4262 -0.3451691 3.124783 
1 1 1    2    4   42 o   32.961   2.1285   11.782   0.9051   12.672   1.5053   10.439   2.2702   35.038   2.1481   30.885   3.6752 4.152584 4.256951 
1 1 1    2    4   43 o   47.595   1.7036   23.685   1.1443   25.467   2.2948   21.913   2.2825   49.456   2.3200   45.734   2.4954 3.722603 3.407287 
1 1 1    2    4   44 o   12.767   6.0520   0.0000   0.0000  ?   ?   -1.4469   4.1595  ?   ?    12.767   6.0520      ?      ? 
1 1 1    2    5    0 o  123.227   2.5266  151.901   6.2269  151.901   6.2269  ?   ?   123.227   2.5266  ?   ?       ?      ? 
1 1 1    2    5    1 f  280.440   2.8835  784.452   10.921  802.762   26.665  771.750   18.497  283.160   4.7085  277.720   3.3301 5.439941 5.767044 
1 1 1    2    5    2 o  118.268   1.2226  134.445   1.9555  174.855   5.0411  108.835   3.1949  132.219   1.9064  104.317   1.5313 27.90235 2.445233 
1 1 1    2    5    3 o  349.814   3.7160  1139.74   15.784  1515.02   50.086  967.068   23.046  388.772   6.4415  310.855   3.7069 77.91693 7.431994 
1 1 1    2    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5    5 o  284.407   2.5542  808.815   10.265  856.903   21.151  763.471   19.943  292.613   3.6141  276.201   3.6103 16.41251 5.108437 
1 1 1    2    5    6 o  280.799   2.6141  788.468   10.364  808.427   21.590  770.042   19.931  284.208   3.7983  277.391   3.5926 6.816833 5.228164 
1 1 1    2    5    7 f  417.552   5.0739  1748.05   29.959  1730.42   59.379  1766.00   60.469  415.432   7.1466  419.671   7.2044 -4.239807 10.14775 
1 1 1    2    5    8 o  402.129   4.8460   0.0000   0.0000  ?   ?   1618.72   38.974  ?   ?   402.129   4.8460      ?      ? 
1 1 1    2    5    9 o  322.904   2.8847  1043.23   13.168  1040.52   25.891  1046.05   26.797  322.479   4.0143  323.329   4.1439 -0.8501892 5.769494 
1 1 1    2    5   10 f  264.166   2.3523  693.806   8.7210  639.077   15.968  759.665   19.215  252.762   3.1587  275.571   3.4865 -22.80824 4.704586 
1 1 1    2    5   11 o  208.153   2.0052  433.403   5.9021  442.229   11.821  424.602   11.787  210.270   2.8109  206.036   2.8605 4.234039 4.010436 
1 1 1    2    5   12 o  192.139   1.8506  368.926   5.0218  358.957   9.6799  379.674   10.436  189.445   2.5548  194.834   2.6781 -5.388657 3.701223 
1 1 1    2    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5   15 o  270.181   2.5316  730.418   9.6697  720.949   19.535  739.700   19.148  268.444   3.6385  271.917   3.5209 -3.472504 5.063149 
1 1 1    2    5   16 o  129.159   1.4885  165.114   2.6923  192.126   6.0365  143.367   4.8599  138.594   2.1778  119.725   2.0296 18.86967 2.976902 
1 1 1    2    5   17 o  222.108   2.1691  492.959   6.8049  528.682   14.116  459.709   13.139  229.867   3.0704  214.349   3.0648 15.51799 4.338297 
1 1 1    2    5   18 o   80.625   1.2558   65.109   1.4285   62.352   2.9245   67.741   2.7924   78.953   1.8521   82.296   1.6966 -3.342445 2.511685 
1 1 1    2    5   19 o   17.701   1.7049   3.1352   0.4252   3.1396   0.8110   3.1304   0.8940   17.714   2.2892   17.687   2.5271 0.2705383E-01 3.409784 
1 1 1    2    5   20 o  119.201   1.5093  139.260   2.4977  177.233   5.8491  110.961   4.3592  133.091   2.1974  105.311   2.0697 27.77967 3.018620 
1 1 1    2    5   21 o   37.838   1.1606   14.182   0.6126   18.137   1.3640   10.958   1.1121   42.580   1.6016   33.096   1.6800 9.483974 2.321168 
1 1 1    2    5   22 o  278.426   2.5222  776.516   9.9234  784.613   20.383  768.835   19.338  279.829   3.6420  277.024   3.4904 2.805237 5.044472 
1 1 1    2    5   23 o   53.276   1.8946   28.198   1.4177   32.360   3.1150   24.720   2.6020   56.856   2.7394   49.695   2.6179 7.160503 3.789175 
1 1 1    2    5   24 o   81.597   1.3431   65.077   1.5176   51.103   2.6266   84.200   3.5942   71.464   1.8377   91.729   1.9592 -20.26463 2.686139 
1 1 1    2    5   25 o  111.506   1.3303  124.324   2.0961  128.913   4.3284  120.014   4.0643  113.498   1.9068  109.513   1.8556 3.985619 2.660694 
1 1 1    2    5   26 o  210.103   2.0586  442.185   6.1141  459.205   12.506  425.905   11.962  214.055   2.9212  206.150   2.9014 7.904327 4.117228 
1 1 1    2    5   27 o  252.775   2.4784  641.878   8.8465  650.465   17.234  632.822   18.177  254.548   3.3852  251.002   3.6209 3.545746 4.956849 
1 1 1    2    5   28 o   41.242   1.2202   17.118   0.7066   19.430   1.4100   14.795   1.4162   44.052   1.6004   38.432   1.8425 5.620285 2.440495 
1 1 1    2    5   29 o  121.983   1.5860  149.448   2.7257  152.986   5.2378  145.610   5.6832  123.510   2.1204  120.455   2.3590 3.055115 3.171921 
1 1 1    2    5   30 o   46.198   1.1927   21.313   0.7767   19.246   1.4653   23.645   1.6527   43.823   1.6719   48.572   1.7013 -4.748981 2.385307 
1 1 1    2    5   31 o   61.048   1.2768   37.346   1.0978   42.778   2.2917   32.351   2.1074   65.310   1.7545   56.786   1.8556 8.523834 2.553697 
1 1 1    2    5   32 o   47.129   1.4080   22.350   0.9259   21.903   2.0306   22.724   1.7019   46.675   2.1752   47.583   1.7884 -0.9072990 2.815997 
1 1 1    2    5   33 o   56.441   1.3265   31.846   1.0538   35.260   2.2794   28.911   1.9599   59.234   1.9241   53.649   1.8266 5.584953 2.653062 
1 1 1    2    5   34 o   49.370   1.5420   24.632   1.0705   25.958   2.0613   23.200   2.2272   50.781   2.0296   47.959   2.3220 2.822838 3.083984 
1 1 1    2    5   35 o   12.945   3.3160   1.4924   0.7808   1.5329   1.4776   1.4469   1.6558   12.878   4.5660   13.011   4.8099 -0.1336002 6.631957 
1 1 1    2    5   36 f   16.872   3.6205   3.0368   0.9707   4.0366   1.9354   2.0306   1.9476   19.133   5.0018   14.611   5.2359 4.522097 7.241025 
1 1 1    2    5   37 o   75.866   1.5149   58.033   1.6043   55.102   2.8938   61.680   3.6004   73.811   1.9603   77.921   2.3103 -4.110161 3.029869 
1 1 1    2    5   38 o   42.442   1.7236   18.426   1.0308   19.427   2.0122   17.375   2.1135   43.672   2.3037   41.211   2.5643 2.460743 3.447115 
1 1 1    2    5   39 o   21.848   3.2751   5.3816   0.9716   5.5572   1.7787   5.1702   2.1412   22.489   4.1071   21.207   5.1027 1.282106 6.550202 
1 1 1    2    5   40 o   21.021   3.3289   4.9978   0.9545   4.5588   1.7203   5.5450   2.1443   20.117   4.3969   21.924   4.9993 -1.806889 6.657776 
1 1 1    2    5   41 o   27.876   2.6745   8.3647   1.0404   7.7906   1.8708   9.0839   2.3439   26.978   3.4673   28.774   4.0730 -1.796175 5.348967 
1 1 1    2    5   42 o   32.517   2.2639   11.403   1.0298   10.285   2.1443   12.435   1.9814   30.772   3.4842   34.262   2.8916 -3.489977 4.527791 
1 1 1    2    5   43 o   12.367   3.5940   1.1388   1.0324   1.7725   1.8432   0.3318   2.3470   13.051   5.0116   11.683   5.1527 1.367187 7.187948 
1 1 1    2    5   44 o   32.533   6.6648   0.0000   0.0000  ?   ?    14.801   4.1871  ?   ?    32.533   6.6648      ?      ? 
1 1 1    2    6    0 o  279.505   3.4330  781.575   13.559  747.543   26.312  817.760   27.977  273.236   4.8148  285.774   4.8949 -12.53836 6.866047 
1 1 1    2    6    1 o  292.574   3.5700  842.974   14.518  722.122   25.418  1003.93   33.853  268.554   4.7323  316.595   5.3465 -48.04062 7.140018 
1 1 1    2    6    2 o  130.939   1.2669  164.379   2.2409  131.239   3.6495  217.101   5.8061  114.551   1.5930  147.327   1.9705 -32.77593 2.533833 
1 1 1    2    6    3 o  379.712   6.3088  1445.20   47.911  1445.20   47.911  ?   ?   379.712   6.3088  ?   ?       ?      ? 
1 1 1    2    6    4 o  467.680   7.5476   0.0000   0.0000  ?   ?   2194.77   70.598  ?   ?   467.680   7.5476      ?      ? 
1 1 1    2    6    5 o   78.861   0.9354   61.559   1.0320   70.383   2.3255   54.519   1.8555   83.889   1.3861   73.833   1.2565 10.05615 1.870836 
1 1 1    2    6    6 o  452.269   7.6153  2052.12   68.883  2052.12   68.883  ?   ?   452.269   7.6153  ?   ?       ?      ? 
1 1 1    2    6    7 o  288.661   2.6098  832.843   10.643  785.888   20.579  883.135   22.042  280.246   3.6717  297.077   3.7097 -16.83148 5.219507 
1 1 1    2    6    8 o  198.316   1.8294  389.237   5.0621  350.386   9.0225  438.896   11.532  187.164   2.4103  209.467   2.7528 -22.30254 3.658868 
1 1 1    2    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   10 o  194.993   1.9030  380.253   5.2372  378.980   10.095  381.625   10.884  194.656   2.5929  195.331   2.7861 -0.6752014 3.805980 
1 1 1    2    6   11 o  450.543   3.9193  2030.81   24.964  2098.41   50.894  1965.74   48.998  457.897   5.5573  443.188   5.5279 14.70959 7.838503 
1 1 1    2    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   14 o  718.471   8.3929  5181.18   85.189  5100.19  165.243  5267.37  175.841  712.746   11.592  724.195   12.140 -11.44891 16.78584 
1 1 1    2    6   15 o  702.472   8.0334   0.0000   0.0000  ?   ?   4946.10  112.865  ?   ?   702.472   8.0334      ?      ? 
1 1 1    2    6   16 o  440.070   3.7033  1938.94   23.042  1916.38   45.367  1962.21   46.823  437.476   5.1851  442.665   5.2888 -5.188843 7.406547 
1 1 1    2    6   17 o  177.986   1.8363  314.229   4.5764  351.599   10.242  284.043   8.2729  187.467   2.7317  168.505   2.4548 18.96240 3.672616 
1 1 1    2    6   18 o  395.835   3.4524  1570.05   19.321  1528.29   38.649  1611.79   38.637  390.561   4.9479  401.108   4.8162 -10.54678 6.904870 
1 1 1    2    6   19 o  220.942   2.1970  484.921   6.8165  428.138   12.488  553.172   15.010  206.815   3.0190  235.069   3.1926 -28.25392 4.394030 
1 1 1    2    6   20 o  116.190   1.5366  133.295   2.4910  115.808   4.4237  155.833   5.7016  107.587   2.0559  124.794   2.2844 -17.20712 3.073295 
1 1 1    2    6   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   22 o  140.364   1.5647  196.572   3.0862  188.372   5.7262  206.159   6.6939  137.204   2.0868  143.523   2.3320 -6.319885 3.129325 
1 1 1    2    6   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   24 f  147.644   1.5510  218.147   3.2380  221.258   6.5679  215.123   6.3867  148.681   2.2087  146.607   2.1782 2.073914 3.102086 
1 1 1    2    6   25 o   66.507   1.2244   44.118   1.1389   42.670   2.0767   45.877   2.5221   65.305   1.5900   67.708   1.8625 -2.403191 2.448844 
1 1 1    2    6   26 o  157.068   1.7304  247.227   3.8396  252.721   7.5479  241.539   7.8152  158.853   2.3758  155.284   2.5164 3.568298 3.460707 
1 1 1    2    6   27 o  127.148   2.0836  160.219   3.6575  177.712   8.6262  147.342   6.3498  133.060   3.2415  121.237   2.6188 11.82325 4.167139 
1 1 1    2    6   28 o   79.894   1.2266   62.805   1.3435   56.442   2.2856   71.879   3.2594   75.084   1.5220   84.703   1.9240 -9.618607 2.453224 
1 1 1    2    6   29 o  101.922   1.3953  104.124   2.0087  104.970   4.1472  103.330   3.8953  102.316   2.0267  101.528   1.9183 0.7883072 2.790590 
1 1 1    2    6   30 o  126.286   1.5335  159.963   2.7303  157.624   5.2009  162.549   5.7477  125.335   2.0748  127.238   2.2587 -1.902748 3.066968 
1 1 1    2    6   31 o   91.153   1.2261   82.742   1.5659   75.977   2.8447   91.026   3.4836   87.053   1.6339   95.254   1.8286 -8.201683 2.452213 
1 1 1    2    6   32 o  116.842   1.5778  135.951   2.5816  155.839   5.7876  119.937   4.6602  124.452   2.3253  109.232   2.1332 15.21973 3.155506 
1 1 1    2    6   33 f   81.182   1.2397   66.181   1.4231   64.607   2.8293   67.774   2.8631   80.208   1.7637   82.155   1.7425 -1.946663 2.479322 
1 1 1    2    6   34 o   50.442   1.4404   25.687   1.0236   27.749   2.0214   23.571   2.0736   52.517   1.9245   48.367   2.1436 4.150051 2.880744 
1 1 1    2    6   35 o   92.535   1.4711   86.702   1.9153   95.859   3.8062   77.427   3.8554   97.520   1.9515   87.550   2.2018 9.970146 2.942168 
1 1 1    2    6   36 o   37.101   1.8490   13.961   0.9669   15.372   2.0644   12.718   1.8186   38.848   2.6570   35.355   2.5719 3.492168 3.697917 
1 1 1    2    6   37 o   38.259   1.9270   14.839   1.0346   12.678   1.8924   17.446   2.2825   35.224   2.6861   41.294   2.7637 -6.070004 3.853988 
1 1 1    2    6   38 o   26.052   2.4199   6.9768   0.8799   5.5542   1.5790   8.7675   1.9876   23.092   3.4189   29.011   3.4256 -5.918623 4.839758 
1 1 1    2    6   39 o   53.806   1.6219   29.620   1.2330   29.080   2.5098   30.142   2.4238   53.291   2.3548   54.322   2.2310 -1.030281 3.243824 
1 1 1    2    6   40 o   45.992   2.0177   21.963   1.3083   19.461   2.5405   24.619   2.6972   43.242   2.9376   48.743   2.7667 -5.501881 4.035407 
1 1 1    2    6   41 o   41.886   2.0284   18.416   1.1949   21.194   2.4576   15.787   2.3255   45.057   2.7272   38.714   3.0034 6.342697 4.056855 
1 1 1    2    6   42 f   17.570   2.9629   3.4708   0.8829   6.4451   1.8002   0.6083   1.7326   24.211   3.7177   10.928   4.6145 13.28292 5.925769 
1 1 1    2    6   43 o   40.023   1.9061   16.981   1.0729   18.844   2.1381   15.105   2.1535   42.367   2.5233   37.680   2.8576 4.686657 3.812212 
1 1 1    2    6   44 o   42.104   5.8333   0.0000   0.0000  ?   ?    23.089   4.9121  ?   ?    42.104   5.8333      ?      ? 
1 1 1    2    7    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7    1 o  195.121   2.1812  377.921   5.6427  395.523   14.432  366.621   9.2651  198.801   3.6298  191.441   2.4198 7.360062 4.362486 
1 1 1    2    7    2 o  228.785   1.9994  523.372   6.4651  540.116   13.280  507.488   12.598  232.348   2.8578  225.223   2.7968 7.124908 3.998702 
1 1 1    2    7    3 o  195.042   1.8137  379.345   4.9862  408.487   10.638  353.636   9.3850  202.068   2.6324  188.017   2.4958 14.05147 3.627426 
1 1 1    2    7    4 o  129.719   1.3520  168.436   2.4776  159.873   4.9674  176.956   4.9428  126.426   1.9646  133.011   1.8581 -6.584930 2.704045 
1 1 1    2    7    5 o  353.581   3.7206  1261.23   18.039  1187.44   41.217  1318.66   32.078  344.234   5.9868  362.928   4.4193 -18.69366 7.441212 
1 1 1    2    7    6 o  263.908   2.4086  693.410   8.9422  636.662   16.580  759.852   19.412  252.251   3.2863  275.565   3.5222 -23.31450 4.817245 
1 1 1    2    7    7 o  357.314   3.1333  1277.92   15.831  1286.40   31.417  1269.31   31.909  358.512   4.3816  356.116   4.4801 2.396179 6.266593 
1 1 1    2    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7   10 o   46.072   0.8484   21.256   0.5503   20.659   1.1520   21.802   1.0537   45.451   1.2673   46.692   1.1284 -1.240387 1.696820 
1 1 1    2    7   11 o  452.784   4.8567  2019.70   29.014  2207.68   75.903  1903.38   46.968  469.456   8.0841  436.111   5.3848 33.34528 9.713377 
1 1 1    2    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7   13 o  235.763   2.2111  551.124   7.3118  632.506   16.232  484.420   13.305  251.460   3.2276  220.067   3.0229 31.39259 4.422173 
1 1 1    2    7   14 o  469.146   4.0024  2202.25   26.531  2168.06   51.560  2238.48   54.654  465.407   5.5393  472.885   5.7788 -7.478333 8.004867 
1 1 1    2    7   15 o  158.482   1.6912  251.116   3.7890  258.444   7.7476  244.101   7.4158  160.744   2.4099  156.220   2.3735 4.523651 3.382487 
1 1 1    2    7   16 o  435.242   3.7179  1892.65   22.818  2000.64   48.393  1796.30   43.177  446.943   5.4138  423.541   5.0971 23.40207 7.435719 
1 1 1    2    7   17 o  277.282   2.5133  769.376   9.8536  761.951   19.424  777.022   19.999  275.926   3.5198  278.637   3.5887 -2.711212 5.026695 
1 1 1    2    7   18 o  428.950   3.7820  1841.03   22.899  1747.29   43.727  1944.08   48.074  417.529   5.2364  440.370   5.4583 -22.84119 7.563929 
1 1 1    2    7   19 o  134.195   1.6431  178.314   3.0762  160.874   5.4835  200.598   7.0072  126.804   2.1622  141.585   2.4746 -14.78151 3.286117 
1 1 1    2    7   20 f  203.438   2.9476   0.0000   0.0000  ?   ?   414.314   11.993  ?   ?   203.438   2.9476      ?      ? 
1 1 1    2    7   21 o  294.739   2.6995  866.560   11.176  813.081   20.610  929.915   24.416  284.881   3.6173  304.598   4.0079 -19.71661 5.398940 
1 1 1    2    7   22 o  184.375   2.3759  342.951   5.9736  356.926   10.491  324.471   13.873  188.817   2.7781  179.933   3.8551 8.884338 4.751770 
1 1 1    2    7   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7   24 o  102.683   1.2163  103.012   1.7276  130.038   4.1226   83.518   2.9737  113.999   1.8082   91.366   1.6274 22.63345 2.432652 
1 1 1    2    7   25 o   53.839   1.2827   29.064   0.9653   29.685   1.7879   28.336   2.0982   54.468   1.6412   53.210   1.9716 1.258423 2.565333 
1 1 1    2    7   26 o  131.877   1.5684  174.389   2.9193  182.996   5.7539  165.525   5.9259  135.192   2.1280  128.563   2.3047 6.628983 3.136880 
1 1 1    2    7   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7   28 o   60.562   1.1244   36.722   0.9630   36.342   1.9077   37.110   1.9446   60.245   1.5833   60.878   1.5971 -0.6325607 2.248895 
1 1 1    2    7   29 o   45.492   1.3192   20.779   0.8446   21.387   1.6159   20.112   1.7695   46.198   1.7489   44.787   1.9754 1.410995 2.638338 
1 1 1    2    7   30 o  129.714   1.5884  167.077   2.8801  147.182   5.1579  192.233   6.5219  121.094   2.1297  138.334   2.3573 -17.23985 3.176851 
1 1 1    2    7   31 o   51.014   1.2858   26.195   0.9231   29.104   1.8432   23.277   1.8493   53.870   1.7108   48.158   1.9201 5.712269 2.571660 
1 1 1    2    7   32 o  131.319   1.6290  173.479   3.0249  177.875   6.1071  169.166   5.9935  132.969   2.2964  129.668   2.3111 3.301041 3.258024 
1 1 1    2    7   33 o   31.284   1.5271   9.8178   0.6699   9.4310   1.2319   10.279   1.4684   30.624   2.0113   31.943   2.2985 -1.319582 3.054218 
1 1 1    2    7   34 o   38.240   1.4657   14.801   0.7871   16.552   1.5575   13.013   1.5913   40.557   1.9202   35.923   2.2148 4.633209 2.931302 
1 1 1    2    7   35 o   31.818   1.9000   10.399   0.8406   12.199   1.6466   8.5217   1.7172   34.717   2.3714   28.918   2.9691 5.798653 3.799931 
1 1 1    2    7   36 o   20.163   2.8252   4.3050   0.7689   3.3976   1.3670   5.4712   1.7572   17.733   3.9562   22.592   4.0342 -4.859631 5.650365 
1 1 1    2    7   37 o   27.753   2.4623   8.0349   0.9388   8.3528   1.6773   7.6308   2.1320   28.524   2.9402   26.983   3.9506 1.540976 4.924644 
1 1 1    2    7   38 o   41.604   2.0020   17.799   1.1407   11.784   2.0890   25.034   2.5129   33.748   3.0949   49.460   2.5403 -15.71132 4.003963 
1 1 1    2    7   39 o   34.129   2.0927   12.000   1.0029   13.781   2.2088   10.519   1.8371   36.398   3.0342   31.859   2.8831 4.539110 4.185483 
1 1 1    2    7   40 o   71.347   1.5222   52.011   1.5354   51.041   3.0106   53.020   3.1334   70.685   2.1296   72.008   2.1757 -1.323524 3.044485 
1 1 1    2    7   41 o   31.209   2.1123   10.230   0.9193   7.8490   1.7172   12.973   1.9784   27.220   3.1544   35.199   2.8103 -7.978725 4.224654 
1 1 1    2    7   42 o   27.763   2.4385   8.2561   0.9342   9.3481   2.2088   7.4557   1.6189   29.101   3.7950   26.426   3.0632 2.674931 4.877047 
1 1 1    2    7   43 o   17.118   3.7559   3.6330   0.9796   4.5220   2.3255   2.9860   1.6927   18.600   5.7074   15.636   4.8839 2.963796 7.511793 
1 1 1    2    7   44 o   24.076   7.7072   0.0000   0.0000  ?   ?    9.6399   4.1902  ?   ?    24.076   7.7072      ?      ? 
1 1 1    2    8    0 o  270.687   2.8571  736.628   10.424  751.650   17.815  715.441   25.126  274.075   3.2499  267.300   4.6999 6.775726 5.714152 
1 1 1    2    8    1 o  226.156   2.5868  477.475   7.0554  624.663   22.527  410.354   10.273  249.779   4.5094  202.533   2.5361 47.24654 5.173599 
1 1 1    2    8    2 o  140.456   1.3857  196.567   2.7337  208.536   5.9597  186.424   5.0504  144.389   2.0638  136.523   1.8496 7.866196 2.771324 
1 1 1    2    8    3 o  183.901   1.7116  337.994   4.4478  356.232   9.1822  320.861   8.6262  188.707   2.4329  179.095   2.4083 9.612778 3.423285 
1 1 1    2    8    4 o  106.512   1.5632  113.464   3.3300  113.464   3.3300  ?   ?   106.512   1.5632  ?   ?       ?      ? 
1 1 1    2    8    5 o  119.467   1.2796  141.945   2.1493  129.537   3.9690  156.601   4.6879  113.805   1.7438  125.129   1.8732 -11.32362 2.559243 
1 1 1    2    8    6 o  203.872   1.8987  415.812   5.4735  407.163   10.930  424.489   10.964  201.748   2.7089  205.997   2.6612 -4.249008 3.797356 
1 1 1    2    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8    8 o  502.319   8.3900  2529.21   84.289  2529.21   84.289  ?   ?   502.319   8.3900  ?   ?       ?      ? 
1 1 1    2    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8   10 o  277.526   2.5489  760.399   9.8355  677.996   17.308  868.865   22.782  260.345   3.3240  294.707   3.8652 -34.36136 5.097893 
1 1 1    2    8   11 o  537.063   8.8837  2890.43   95.422  2890.43   95.422  ?   ?   537.063   8.8837  ?   ?       ?      ? 
1 1 1    2    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8   14 o  405.439   3.5572  1637.28   20.293  1789.47   43.979  1506.90   37.678  422.837   5.2004  388.040   4.8549 34.79660 7.114401 
1 1 1    2    8   15 o   96.054   1.1799   92.239   1.6022   95.926   3.2686   88.695   3.1427   97.936   1.6687   94.172   1.6686 3.763824 2.359833 
1 1 1    2    8   16 o  145.545   1.4935  211.504   3.0677  201.575   5.8491  222.456   6.4512  141.961   2.0601  149.130   2.1629 -7.169647 2.987031 
1 1 1    2    8   17 o  396.121   3.4038  1571.67   19.056  1654.86   38.563  1490.40   37.672  406.494   4.7433  385.749   4.8830 20.74515 6.807537 
1 1 1    2    8   18 o  557.721   4.7467  3122.33   37.430  3034.70   73.636  3212.91   76.124  549.770   6.6970  565.671   6.7287 -15.90106 9.493369 
1 1 1    2    8   19 o  206.129   2.1640  418.052   6.2048  505.466   14.432  352.128   10.884  224.696   3.2115  187.562   2.9015 37.13373 4.328079 
1 1 1    2    8   20 o  275.306   2.6845  759.124   10.444  750.501   20.358  768.208   21.446  273.711   3.7189  276.900   3.8724 -3.189514 5.368997 
1 1 1    2    8   21 o  108.641   1.3329  115.688   2.0006  138.824   4.7800   99.035   3.4406  117.788   2.0291   99.495   1.7291 18.29340 2.665858 
1 1 1    2    8   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8   23 o   27.715   1.9013   7.9154   0.6821   8.7060   1.1397   6.7369   1.6988   29.497   1.9319   25.933   3.2754 3.563946 3.802662 
1 1 1    2    8   24 o   42.221   1.3608   17.556   0.7869   15.981   1.3394   19.799   1.9077   39.965   1.6757   44.477   2.1446 -4.511673 2.721649 
1 1 1    2    8   25 o   28.089   1.6590   8.1134   0.6020   13.234   1.3394   3.9322   1.0936   36.365   1.8416   19.813   2.7599 16.55219 3.317907 
1 1 1    2    8   26 o  130.270   1.4741  169.947   2.7144  167.851   5.5050  171.986   5.3545  129.474   2.1259  131.065   2.0427 -1.591537 2.948233 
1 1 1    2    8   27 o  118.859   2.0341  141.512   4.8353  141.512   4.8353  ?   ?   118.859   2.0341  ?   ?       ?      ? 
1 1 1    2    8   28 o   18.793   2.6075   4.0472   0.5839   5.0104   0.9093   2.3194   1.6312   22.360   2.0334   15.226   4.8022 7.133945 5.214919 
1 1 1    2    8   29 o   16.382   2.3473   2.9127   0.5536   1.0045   1.1213   4.7739   1.0936   10.963   3.9684   21.801   2.5082 -10.83790 4.694582 
1 1 1    2    8   30 o   90.126   1.3139   80.079   1.6327   71.163   2.8078   92.467   3.9014   84.259   1.6662   95.992   2.0322 -11.73316 2.627888 
1 1 1    2    8   31 f   37.056   1.6812   13.633   0.8694   11.879   1.5452   15.888   1.9876   34.378   2.2474   39.734   2.5011 -5.355602 3.362490 
1 1 1    2    8   32 o   28.919   1.8780   8.3814   0.7574   7.9319   1.3609   8.9457   1.7080   28.069   2.4242   29.769   2.8688 -1.699800 3.755924 
1 1 1    2    8   33 o   92.932   1.3975   86.604   1.8264   83.021   3.4038   90.753   3.9414   90.890   1.8725   94.974   2.0750 -4.084709 2.794933 
1 1 1    2    8   34 o   58.759   1.2847   34.728   1.0674   34.760   2.1166   34.695   2.1535   58.789   1.8002   58.728   1.8334 0.6081009E-01 2.569440 
1 1 1    2    8   35 o   61.164   1.3373   37.739   1.1446   38.084   2.1197   37.334   2.4883   61.509   1.7231   60.819   2.0457 0.6899834 2.674643 
1 1 1    2    8   36 o   11.908   3.2187   0.8056   0.8046   1.7664   1.2687  -0.8602   2.1995   13.092   4.2460   10.723   4.8387 2.369121 6.437480 
1 1 1    2    8   37 o   30.647   2.0334   9.5772   0.8704   8.9887   1.5698   10.310   1.9538   29.656   2.6467   31.638   3.0878 -1.981491 4.066832 
1 1 1    2    8   38 o   46.023   1.7754   21.518   1.1256   20.496   1.9630   22.893   2.6388   44.878   2.1871   47.169   2.7972 -2.290947 3.550734 
1 1 1    2    8   39 o   53.750   1.3670   29.145   1.0309   26.155   1.8801   32.775   2.2825   50.757   1.8520   56.742   2.0113 -5.985374 2.734089 
1 1 1    2    8   40 o   40.631   1.8501   17.119   1.0451   17.710   1.9169   16.411   2.2979   41.550   2.3068   39.712   2.8932 1.838764 3.700213 
1 1 1    2    8   41 o   10.988   3.4889  -0.3312   1.0991   0.1720   1.8217  -1.0967   2.7709   10.620   4.6134   11.356   5.2350 -0.7359238 6.977704 
1 1 1    2    8   42 f   15.119   3.3871   2.7045   0.8112   2.5743   1.8033   2.8109   1.4746   14.801   5.0626   15.437   4.5011 -0.6352596 6.774155 
1 1 1    2    8   43 o   32.337   1.9777   11.173   0.8939   12.927   1.7787   9.4003   1.7971   35.074   2.5356   29.601   3.0356 5.473089 3.955303 
1 1 1    2    9    0 o  320.879   4.0534  1029.74   18.362  1095.81   38.492  969.489   35.110  330.691   5.8200  311.067   5.6435 19.62436 8.106821 
1 1 1    2    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9    2 o   39.046   0.6064   13.633   0.3014   8.9764   0.4485   23.169   0.9185   29.960   0.7485   48.133   0.9542 -18.17279 1.212721 
1 1 1    2    9    3 o  304.837   2.6336  926.477   11.301  995.192   24.361  867.016   21.080  315.332   3.8628  294.343   3.5809 20.98859 5.267203 
1 1 1    2    9    4 o  131.408   1.3711  171.240   2.5255  152.995   4.5834  193.631   5.6248  123.680   1.8529  139.136   2.0213 -15.45650 2.742116 
1 1 1    2    9    5 o  230.167   2.1076  526.508   6.8167  590.155   14.936  473.072   12.540  242.876   3.0748  217.459   2.8833 25.41716 4.215197 
1 1 1    2    9    6 o  432.217   3.6915  1865.14   22.505  1739.90   42.618  2005.28   47.687  416.894   5.1114  447.539   5.3276 -30.64520 7.383071 
1 1 1    2    9    7 o  309.313   2.7393  953.799   11.939  1033.63   25.559  883.823   22.404  321.410   3.9761  297.216   3.7690 24.19409 5.478539 
1 1 1    2    9    8 o  523.994   6.2475   0.0000   0.0000  ?   ?   2749.00   65.473  ?   ?   523.994   6.2475      ?      ? 
1 1 1    2    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9   10 o  208.807   1.9886  433.379   5.8333  479.671   12.795  394.589   10.721  218.989   2.9213  198.624   2.6989 20.36572 3.977220 
1 1 1    2    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9   13 o  139.912   3.0388  195.806   8.5033  195.806   8.5033  ?   ?   139.912   3.0388  ?   ?       ?      ? 
1 1 1    2    9   14 o  163.172   1.6671  265.785   3.8395  251.102   7.3267  281.951   8.0671  158.447   2.3120  167.897   2.4024 -9.449860 3.334209 
1 1 1    2    9   15 o  186.718   1.8226  348.754   4.8122  355.310   9.6553  342.239   9.5938  188.468   2.5615  184.968   2.5934 3.499924 3.645133 
1 1 1    2    9   16 f  218.683   2.0438  477.268   6.3063  522.624   13.277  436.236   12.012  228.553   2.9046  208.812   2.8761 19.74115 4.087663 
1 1 1    2    9   17 o  194.312   1.9695  377.513   5.3976  384.077   11.333  371.543   10.307  195.920   2.8922  192.705   2.6742 3.214920 3.939007 
1 1 1    2    9   18 o  134.193   1.5152  179.460   2.8576  190.998   6.2147  169.639   5.2900  138.168   2.2489  130.219   2.0312 7.948792 3.030426 
1 1 1    2    9   19 o  220.694   2.3372  487.440   7.2828  480.801   14.042  494.592   15.130  219.142   3.2039  222.246   3.4038 -3.103577 4.674469 
1 1 1    2    9   20 o  241.727   2.3141  582.604   7.8781  532.724   14.721  640.029   16.948  230.653   3.1912  252.800   3.3521 -22.14725 4.628181 
1 1 1    2    9   21 o   75.856   1.2029   57.402   1.2871   62.358   2.7249   52.964   2.4392   78.950   1.7257   72.761   1.6761 6.188515 2.405715 
1 1 1    2    9   22 o  146.122   1.6751  213.398   3.4567  230.130   7.1762  197.849   6.6693  151.640   2.3662  140.603   2.3717 11.03729 3.350182 
1 1 1    2    9   23 o   70.948   1.1812   50.237   1.1761   60.435   2.5037   41.202   2.2180   77.723   1.6106   64.172   1.7281 13.55087 2.362340 
1 1 1    2    9   24 o  114.445   1.3884  131.100   2.2391  131.617   4.2762  130.532   4.7002  114.686   1.8643  114.204   2.0578 0.4817963 2.776722 
1 1 1    2    9   25 o   16.518   2.9922   2.8739   0.7051   3.4130   1.2349   2.1565   1.6435   18.142   3.5296   14.894   4.8328 3.247612 5.984461 
1 1 1    2    9   26 o   73.602   1.1921   53.810   1.2127   51.023   2.1258   57.511   2.8232   71.407   1.4885   75.797   1.8623 -4.390099 2.384109 
1 1 1    2    9   27 o   35.861   1.3230   12.602   0.6574   16.604   1.5421   9.6276   1.1459   40.716   1.8938   31.005   1.8478 9.711002 2.645908 
1 1 1    2    9   28 o  176.871   1.8404  313.240   4.5759  302.414   8.5217  325.795   9.8826  173.615   2.4542  180.128   2.7432 -6.512802 3.680818 
1 1 1    2    9   29 o   72.885   1.3296   53.722   1.3522   59.843   2.5928   47.051   2.8262   77.280   1.6775   68.489   2.0633 8.790901 2.659160 
1 1 1    2    9   30 o   79.208   1.2456   61.963   1.3742   53.219   2.4238   73.412   3.1734   72.864   1.6632   85.552   1.8546 -12.68863 2.491197 
1 1 1    2    9   31 o  104.118   1.3785  108.833   2.0296  107.680   4.0212  110.008   4.0980  103.563   1.9415  104.673   1.9575 -1.110329 2.757030 
1 1 1    2    9   32 o   20.315   2.7623   4.6543   0.6822   5.6402   1.0906   3.0075   1.8217   23.676   2.3031   16.955   5.0216 6.720976 5.524548 
1 1 1    2    9   33 o   14.501   3.1070   2.1559   0.7102   2.7679   1.3978   1.5237   1.4438   16.135   4.2658   12.868   4.5184 3.267190 6.213938 
1 1 1    2    9   34 o   81.151   1.4119   66.689   1.6080   74.944   3.1795   58.242   3.2532   86.304   1.8421   75.999   2.1403 10.30426 2.823846 
1 1 1    2    9   35 o   29.021   1.6687   8.5103   0.6786   6.8506   1.2780   10.389   1.4469   25.995   2.4581   32.047   2.2575 -6.051968 3.337416 
1 1 1    2    9   36 o   15.472   3.2360   2.5815   0.7676   3.0228   1.4776   2.1043   1.5974   16.640   4.3799   14.303   4.7649 2.337274 6.472077 
1 1 1    2    9   37 f   31.529   2.0194   10.125   0.8900   9.3389   1.6036   11.105   1.9999   30.220   2.6532   32.839   3.0450 -2.619215 4.038753 
1 1 1    2    9   38 o   16.330   3.2975   2.9681   0.7980   3.2870   1.3609   2.5160   1.9292   17.294   4.0094   15.366   5.2364 1.927554 6.595086 
1 1 1    2    9   39 o   38.340   2.0304   15.189   1.0874   14.552   1.9722   15.971   2.4238   37.562   2.6253   39.118   3.0981 -1.556034 4.060805 
1 1 1    2    9   40 o   27.613   2.5342   8.0860   0.9847   6.9427   1.8555   9.3788   2.0982   25.516   3.6359   29.709   3.5312 -4.193161 5.068464 
1 1 1    2    9   41 o   84.515   1.5507   73.733   1.8386   76.938   3.4898   70.164   3.8861   86.650   2.0137   82.379   2.3587 4.270943 3.101343 
1 1 1    2    9   42 o   27.753   2.2933   8.2628   0.9000   8.3712   1.8155   8.1562   1.7848   27.929   3.2502   27.576   3.2361 0.3529186 4.586583 
1 1 1    2    9   43 o   21.446   3.4554   5.5789   1.0006   5.8982   2.3685   5.3453   1.7326   21.465   5.4939   21.427   4.1925 0.3816605E-01 6.910835 
1 1 1    2   10    0 o  294.994   3.2780  852.572   12.371  800.575   19.329  945.029   34.370  282.850   3.4168  307.138   5.5951 -24.28854 6.555919 
1 1 1    2   10    1 o   77.610   0.9178   57.990   0.9686   46.252   1.5974   76.072   2.4607   68.006   1.1745   87.214   1.4107 -19.20811 1.835617 
1 1 1    2   10    2 o  241.473   2.1524  582.010   7.3343  543.473   13.953  624.712   15.461  233.068   2.9933  249.877   3.0938 -16.80901 4.304837 
1 1 1    2   10    3 o  110.255   1.2016  120.842   1.8394  128.179   4.2117  115.154   3.2655  113.206   1.8602  107.303   1.5216 5.902756 2.403270 
1 1 1    2   10    4 o  326.064   2.8816  1062.32   13.253  1104.51   27.949  1024.27   25.206  332.203   4.2066  319.925   3.9393 12.27802 5.763144 
1 1 1    2   10    5 o  220.901   1.9787  481.798   6.0800  429.075   10.712  551.003   14.061  207.112   2.5861  234.690   2.9956 -27.57805 3.957396 
1 1 1    2   10    6 o  133.613   1.4034  178.424   2.6489  183.128   5.4835  174.029   5.1241  135.315   2.0262  131.911   1.9423 3.403793 2.806758 
1 1 1    2   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   10    8 o  299.058   3.7211  892.689   15.695  955.960   33.267  836.173   29.715  309.058   5.3819  289.057   5.1401 20.00061 7.442142 
1 1 1    2   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   10   10 o  157.439   1.6558  240.694   3.5711  198.562   5.9965  302.727   8.8289  140.903   2.1279  173.976   2.5374 -33.07219 3.311544 
1 1 1    2   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   10   12 o  299.694   3.7504  898.149   15.884  858.390   30.861  940.314   32.729  292.868   5.2688  306.521   5.3388 -13.65384 7.500870 
1 1 1    2   10   13 o  195.207   2.2218  376.754   5.8460  357.172   9.7659  405.958   14.564  188.971   2.5840  201.444   3.6150 -12.47307 4.443542 
1 1 1    2   10   14 o  380.833   3.3738  1448.34   18.121  1529.76   38.378  1375.51   34.330  390.940   4.9085  370.726   4.6300 20.21432 6.747628 
1 1 1    2   10   15 o  318.688   2.8434  1013.74   12.758  968.152   23.897  1065.95   27.368  311.034   3.8416  326.342   4.1932 -15.30801 5.686874 
1 1 1    2   10   16 o  546.163   4.5910  2989.71   35.441  3041.19   72.613  2940.64   69.231  550.732   6.5924  541.594   6.3914 9.137634 9.182005 
1 1 1    2   10   17 o  165.021   1.6846  272.503   3.9298  282.581   7.8827  262.484   7.8367  168.065   2.3451  161.976   2.4191 6.088806 3.369221 
1 1 1    2   10   18 o  191.798   1.9281  365.038   5.1807  409.851   11.569  328.698   9.3819  202.361   2.8585  181.236   2.5883 21.12436 3.856240 
1 1 1    2   10   19 o  313.828   2.9936  986.787   13.274  995.152   27.285  978.861   25.851  315.108   4.3295  312.549   4.1355 2.559296 5.987256 
1 1 1    2   10   20 o  242.490   2.3496  588.299   8.0466  568.983   15.495  609.165   16.739  238.361   3.2503  246.618   3.3938 -8.256943 4.699197 
1 1 1    2   10   21 o  142.214   1.5009  202.333   3.0164  214.505   6.1501  190.617   5.9197  146.411   2.1003  138.016   2.1446 8.394882 3.001744 
1 1 1    2   10   22 o  232.254   2.2804  537.805   7.4558  495.142   13.889  587.252   16.097  222.364   3.1229  242.144   3.3239 -19.77930 4.560808 
1 1 1    2   10   23 o  318.709   2.9493  1018.42   13.266  1006.44   25.485  1031.42   27.666  316.790   4.0224  320.627   4.3144 -3.837463 5.898654 
1 1 1    2   10   24 o  177.178   1.8454  314.339   4.6231  323.816   9.3204  305.013   9.1730  179.830   2.5915  174.527   2.6280 5.302628 3.690779 
1 1 1    2   10   25 o   52.152   1.3283   27.371   0.9697   32.486   1.9722   22.423   1.9077   56.976   1.7308   47.329   2.0154 9.647068 2.656558 
1 1 1    2   10   26 o  197.010   2.0670  389.301   5.7551  396.291   11.354  382.117   11.671  198.816   2.8554  195.204   2.9893 3.611862 4.133946 
1 1 1    2   10   27 o   98.102   1.3778   96.545   1.8963   98.319   3.5574   94.519   4.0612   99.082   1.7952   97.123   2.0907 1.959435 2.755692 
1 1 1    2   10   28 o   65.262   1.1143   42.265   1.0182   34.283   1.8586   51.935   2.2518   58.509   1.5883   72.015   1.5634 -13.50574 2.228630 
1 1 1    2   10   29 o   16.327   2.3469   2.6486   0.5652   0.7066   0.9861   5.2562   1.3240   9.7973   3.6936   22.857   2.8964 -13.05928 4.693831 
1 1 1    2   10   30 o   94.302   1.2541   89.072   1.6698   96.882   3.4621   81.795   3.2256   98.292   1.7612   90.312   1.7858 7.980286 2.508148 
1 1 1    2   10   31 o   55.178   1.2989   30.667   1.0084   34.068   2.0091   27.239   2.0244   58.273   1.7238   52.084   1.9435 6.189690 2.597823 
1 1 1    2   10   32 f   76.580   1.2551   58.633   1.3544   65.074   2.8969   52.977   2.5436   80.510   1.7991   72.649   1.7506 7.860397 2.510256 
1 1 1    2   10   33 o  109.234   1.5269  119.555   2.3371  112.816   4.2670  127.715   5.1671  105.896   2.0147  112.572   2.2950 -6.675537 3.053884 
1 1 1    2   10   34 o   64.231   1.3324   41.501   1.2041   41.014   2.2671   42.053   2.5682   63.854   1.7753   64.609   1.9875 -0.7551155 2.664890 
1 1 1    2   10   35 o   24.373   2.4458   6.0976   0.8419   6.4235   1.7541   5.7969   1.6189   24.988   3.5098   23.757   3.4072 1.231117 4.891655 
1 1 1    2   10   36 o   57.558   1.4382   33.570   1.1677   31.807   2.3808   35.267   2.2917   56.043   2.1241   59.073   1.9397 -3.030296 2.876487 
1 1 1    2   10   37 o   11.470   3.2065   0.7997   0.7895   0.1505   1.5852   1.4438   1.5729   10.260   4.3762   12.679   4.6877 -2.418462 6.412929 
1 1 1    2   10   38 o   77.521   1.5320   61.348   1.6687   58.672   3.5082   63.775   3.1826   75.806   2.3139   79.235   2.0083 -3.428886 3.063936 
1 1 1    2   10   39 o   42.000   1.9318   18.263   1.1455   16.776   2.2518   19.802   2.3316   40.225   2.7990   43.776   2.6632 -3.551044 3.863520 
1 1 1    2   10   40 o   47.365   1.7248   23.145   1.1543   24.407   2.3194   21.894   2.2979   48.685   2.3820   46.046   2.4952 2.638947 3.449641 
1 1 1    2   10   41 o   42.469   1.7687   18.739   1.0601   18.665   2.1965   18.807   2.0490   42.328   2.5946   42.609   2.4044 -0.2807312 3.537396 
1 1 1    2   10   42 o   25.788   2.8383   7.3727   1.0338   7.6769   2.1473   7.0902   1.9937   26.251   4.0899   25.324   3.9364 0.9275589 5.676533 
1 1 1    2   10   43 o   32.079   2.1837   11.190   0.9447   10.242   2.1995   11.904   1.6558   30.457   3.6109   33.700   2.4567 -3.242565 4.367354 
1 1 1    2   11    0 o  450.721   5.1926  2034.27   46.808  2034.27   46.808  ?   ?   450.721   5.1926  ?   ?       ?      ? 
1 1 1    2   11    1 o  106.745   1.2184  116.723   1.6700  125.571   2.7402  102.915   4.2762  112.054   1.2227  101.436   2.1078 10.61848 2.436813 
1 1 1    2   11    2 o  407.353   5.0042  1663.12   28.823  1612.66   56.976  1714.79   58.331  401.096   7.1026  413.610   7.0515 -12.51349 10.00848 
1 1 1    2   11    3 o  241.192   2.1262  581.667   7.2476  596.539   14.902  567.585   14.110  244.191   3.0514  238.194   2.9618 5.996826 4.252420 
1 1 1    2   11    4 o  321.425   2.7984  1032.23   12.697  988.937   24.290  1079.66   26.604  314.378   3.8632  328.472   4.0496 -14.09341 5.596757 
1 1 1    2   11    5 o  133.847   1.3879  178.524   2.6184  160.567   4.9367  198.804   5.5757  126.706   1.9481  140.988   1.9774 -14.28160 2.775788 
1 1 1    2   11    6 o  278.623   2.5661  768.847   9.9935  688.951   17.919  869.591   22.595  262.429   3.4141  294.818   3.8319 -32.38879 5.132216 
1 1 1    2   11    7 o   73.883   1.3966   53.666   1.4366   44.602   2.5283   65.593   3.3270   66.781   1.8929   80.985   2.0541 -14.20321 2.793280 
1 1 1    2   11    8 o  446.186   7.7821   0.0000   0.0000  ?   ?   1994.08   69.446  ?   ?   446.186   7.7821      ?      ? 
1 1 1    2   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   11   13 o  377.867   3.3269  1426.43   17.749  1509.09   37.168  1350.88   33.970  388.322   4.7857  367.413   4.6229 20.90924 6.653894 
1 1 1    2   11   14 o  228.093   2.1915  516.168   7.0141  455.759   12.792  589.504   15.529  213.443   2.9965  242.743   3.1986 -29.29974 4.382976 
1 1 1    2   11   15 o  156.641   1.5804  244.707   3.4912  264.631   7.4097  226.956   6.6017  162.652   2.2778  150.631   2.1914 12.02087 3.160745 
1 1 1    2   11   16 o  134.674   1.3826  181.287   2.6304  176.738   5.0872  186.157   5.4467  132.927   1.9135  136.421   1.9963 -3.494537 2.765270 
1 1 1    2   11   17 o  523.380   4.3522  2748.16   32.211  2806.92   64.985  2690.41   63.867  528.930   6.1431  517.829   6.1668 11.10089 8.704395 
1 1 1    2   11   18 o  207.851   3.2161  432.516   13.369  432.516   13.369  ?   ?   207.851   3.2161  ?   ?       ?      ? 
1 1 1    2   11   19 o  208.128   2.1462  430.997   6.2799  482.162   13.710  387.754   11.588  219.449   3.1238  196.808   2.9439 22.64020 4.292387 
1 1 1    2   11   20 o  146.610   1.6520  214.778   3.4157  207.581   6.4881  222.778   7.2131  144.025   2.2524  149.196   2.4173 -5.170822 3.304049 
1 1 1    2   11   21 o  180.524   1.8850  326.231   4.8122  323.626   9.5908  328.854   9.6584  179.801   2.6671  181.247   2.6644 -1.446823 3.769921 
1 1 1    2   11   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   11   23 o   41.778   1.3852   17.942   0.7864   23.402   1.5606   12.396   1.5852   48.365   1.6133   35.191   2.2522 13.17369 2.770448 
1 1 1    2   11   24 o   32.698   1.6719   10.796   0.7638   12.352   1.4961   9.1730   1.5606   35.130   2.1293   30.266   2.5781 4.863497 3.343735 
1 1 1    2   11   25 o   90.925   1.3336   82.625   1.7123   76.794   3.2963   88.928   3.5635   87.591   1.8816   94.258   1.8903 -6.666176 2.667154 
1 1 1    2   11   26 o   40.508   1.7755   16.100   0.9833   14.239   1.6589   18.810   2.4146   37.703   2.1999   43.313   2.7874 -5.609833 3.550937 
1 1 1    2   11   27 o  117.340   1.3797  137.713   2.2854  131.051   4.3715  145.011   4.7892  114.376   1.9110  120.304   1.9905 -5.928291 2.759330 
1 1 1    2   11   28 o  119.414   1.5137  142.976   2.5427  142.504   4.7954  143.508   5.4129  119.224   2.0111  119.604   2.2628 -0.3793716 3.027348 
1 1 1    2   11   29 o  140.614   1.6452  198.361   3.2629  221.460   6.7676  176.855   6.3007  148.524   2.2783  132.704   2.3739 15.81989 3.290321 
1 1 1    2   11   30 o   81.568   1.2410   66.748   1.4266   58.801   2.7771   75.144   2.9338   76.565   1.8135   86.571   1.6944 -10.00534 2.481936 
1 1 1    2   11   31 o   77.531   1.2482   60.204   1.3542   58.942   2.4822   61.720   2.9798   76.661   1.6189   78.402   1.9004 -1.741432 2.496462 
1 1 1    2   11   32 o   60.805   1.4704   37.066   1.2585   42.922   2.6696   31.844   2.3808   65.340   2.0428   56.269   2.1155 9.070690 2.940861 
1 1 1    2   11   33 o   61.912   1.2850   38.515   1.1248   37.515   2.2118   39.549   2.2886   61.096   1.8101   62.728   1.8243 -1.631664 2.569913 
1 1 1    2   11   34 o   73.346   1.3637   54.054   1.4104   60.564   2.9676   48.157   2.6880   77.549   1.9133   69.143   1.9438 8.406311 2.727488 
1 1 1    2   11   35 o   50.095   1.6308   25.258   1.1488   22.524   2.1228   28.484   2.5037   47.174   2.2499   53.017   2.3612 -5.842892 3.261512 
1 1 1    2   11   36 o   10.351   3.0175   0.4325   0.7145   0.5622   1.3455   0.2857   1.5237   10.350   4.1861   10.352   4.3471 -0.1275063E-02 6.034956 
1 1 1    2   11   37 o   55.476   1.5484   31.440   1.2048   34.557   2.3439   28.143   2.4791   58.391   2.0071   52.560   2.3583 5.830616 3.096811 
1 1 1    2   11   38 o   37.021   1.8379   13.903   0.9507   11.274   1.7080   17.203   2.1443   33.133   2.5775   40.910   2.6207 -7.776920 3.675852 
1 1 1    2   11   39 o   53.284   1.7922   29.105   1.2708   28.441   2.1074   30.115   3.2010   52.826   1.9946   53.742   2.9781 -0.9157066 3.584389 
1 1 1    2   11   40 o   27.809   2.8268   8.6013   1.0524   10.049   2.0152   7.0195   2.2026   30.810   3.2704   24.809   4.6117 6.001284 5.653594 
1 1 1    2   11   41 o   32.323   2.1752   11.130   0.9861   10.042   2.0306   12.156   1.9169   30.633   3.3143   34.013   2.8179 -3.380180 4.350337 
1 1 1    2   11   42 o   38.309   1.8512   15.367   1.0025   14.945   1.9599   15.809   2.0521   37.787   2.5934   38.830   2.6424 -1.042942 3.702425 
1 1 1    2   11   43 o   19.905   3.5040   5.1462   1.0437   6.5126   1.6497   2.7924   2.8416   24.419   3.3779   15.391   6.1403 9.027536 7.008063 
1 1 1    2   12    0 o   44.096   0.9266   20.818   0.5237   27.691   0.9646   12.654   1.1459   52.621   0.9166   35.570   1.6107 17.05143 1.853231 
1 1 1    2   12    1 o  211.493   2.2127  458.706   6.0927  499.280   10.199  398.506   15.133  223.421   2.2825  199.565   3.7914 23.85567 4.425430 
1 1 1    2   12    2 o  230.261   2.1032  530.352   6.8458  532.620   13.953  528.169   13.440  230.743   3.0235  229.779   2.9245 0.9634857 4.206485 
1 1 1    2   12    3 o  458.284   5.3428   0.0000   0.0000  ?   ?   2102.53   48.971  ?   ?   458.284   5.3428      ?      ? 
1 1 1    2   12    4 o  329.907   2.8094  1088.42   13.101  1131.95   26.822  1046.86   25.611  336.351   3.9871  323.463   3.9589 12.88779 5.618749 
1 1 1    2   12    5 o  356.599   3.0749  1269.15   15.466  1355.38   32.763  1192.05   29.295  368.037   4.4510  345.160   4.2436 22.87677 6.149787 
1 1 1    2   12    6 o  186.911   2.5045  348.003   6.5618  330.854   12.018  368.627   14.454  181.865   3.3040  191.957   3.7648 -10.09198 5.009042 
1 1 1    2   12    7 o  491.780   8.3115   0.0000   0.0000  ?   ?   2423.03   81.749  ?   ?   491.780   8.3115      ?      ? 
1 1 1    2   12    8 o  204.953   2.6359  419.925   7.6348  442.859   15.679  398.159   14.881  210.404   3.7260  199.503   3.7295 10.90117 5.271842 
1 1 1    2   12    9 o  154.112   1.9268  240.245   4.0147  254.060   6.9888  221.596   9.4341  159.382   2.1925  148.841   3.1692 10.54167 3.853658 
1 1 1    2   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   12   11 o  165.821   3.5246  275.064   11.689  275.064   11.689  ?   ?   165.821   3.5246  ?   ?       ?      ? 
1 1 1    2   12   12 o  116.136   2.1546  131.362   3.4443  164.831   8.3773  107.993   5.8491  128.366   3.2631  103.907   2.8146 24.45855 4.309235 
1 1 1    2   12   13 o  599.612   4.9532  3601.91   42.001  3595.10   83.589  3608.80   84.419  599.046   6.9768  600.178   7.0328 -1.131592 9.906387 
1 1 1    2   12   14 o  259.723   2.3718  674.723   8.7077  705.954   17.741  644.616   17.102  265.625   3.3394  253.822   3.3689 11.80313 4.743532 
1 1 1    2   12   15 o  104.242   1.2560  108.654   1.8229  108.389   3.3055  108.979   4.0643  104.102   1.5876  104.381   1.9468 -0.2789230 2.512098 
1 1 1    2   12   16 o  678.577   5.5293  4625.27   53.060  4619.88  106.660  4630.61  105.585  678.166   7.8638  678.987   7.7752 -0.8206787 11.05861 
1 1 1    2   12   17 o   49.236   1.0258   24.405   0.7036   30.330   1.4531   18.844   1.3640   55.068   1.3193   43.404   1.5712 11.66383 2.051695 
1 1 1    2   12   18 o  234.242   2.2530  548.365   7.4488  577.367   15.643  522.000   14.220  240.139   3.2570  228.346   3.1138 11.79227 4.505940 
1 1 1    2   12   19 o   10.714   2.7341   0.8844   0.5483   1.3855   1.0875   0.3748   1.1059   12.012   3.9315   9.4170   3.8007 2.594766 5.468238 
1 1 1    2   12   20 o   15.338   2.1398   2.4434   0.4477   2.6757   0.8970   2.2118   0.8940   16.100   2.8908   14.577   3.1555 1.523103 4.279506 
1 1 1    2   12   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   12   22 o  246.869   2.3784  610.736   8.2989  637.409   16.659  584.260   16.537  252.249   3.3022  241.488   3.4239 10.76122 4.756824 
1 1 1    2   12   23 o  360.627   3.2990  1305.67   16.823  1337.35   34.065  1274.77   33.236  364.947   4.6672  356.307   4.6639 8.639954 6.598092 
1 1 1    2   12   24 o  339.654   3.0067  1158.14   14.440  1190.21   29.138  1126.62   28.628  344.323   4.2312  334.986   4.2730 9.337860 6.013447 
1 1 1    2   12   25 o  173.577   2.7087   0.0000   0.0000  ?   ?   301.904   9.4034  ?   ?   173.577   2.7087      ?      ? 
1 1 1    2   12   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   12   27 o  133.870   1.5399  179.589   2.9135  177.027   5.6832  182.283   5.9781  132.897   2.1382  134.844   2.2167 -1.946823 3.079864 
1 1 1    2   12   28 o  120.691   1.4590  144.088   2.4580  123.218   4.3715  170.898   5.6156  110.858   1.9716  130.524   2.1512 -19.66622 2.918032 
1 1 1    2   12   29 o   12.735   3.2020   1.4116   0.7046   1.4254   1.1889   1.3916   1.7295   12.240   4.1106   13.229   4.9107 -0.9891624 6.404073 
1 1 1    2   12   30 o   81.207   1.4190   66.151   1.6244   74.588   3.3731   58.313   3.1334   86.206   1.9564   76.208   2.0559 9.997879 2.837962 
1 1 1    2   12   31 o   94.689   1.3685   89.860   1.8292   96.470   3.8369   83.838   3.4959   98.005   1.9575   91.372   1.9130 6.632622 2.737060 
1 1 1    2   12   32 o   54.543   1.4469   29.493   1.1001   23.141   1.9661   37.561   2.4975   47.970   2.0493   61.115   2.0433 -13.14565 2.893894 
1 1 1    2   12   33 o   36.484   1.5196   13.197   0.7721   11.161   1.3609   15.867   1.7848   33.296   2.0436   39.672   2.2495 -6.376331 3.039183 
1 1 1    2   12   34 o   15.187   2.8465   2.2335   0.7250   4.4329   1.5360   0.2673   1.3732   20.431   3.8988   9.9436   4.1484 10.48737 5.692939 
1 1 1    2   12   35 o   10.577   2.9815   0.6617   0.6654   0.5345   1.2319   0.8110   1.4469   9.9948   4.0206   11.158   4.4035 -1.163665 5.962922 
1 1 1    2   12   36 o   34.925   2.0451   12.760   0.9589   14.186   1.6927   10.896   2.2118   37.386   2.2638   32.464   3.4066 4.922367 4.090221 
1 1 1    2   12   37 o   25.334   2.1391   6.6551   0.7428   4.4851   1.3885   9.1515   1.5974   20.782   3.3407   29.886   2.6726 -9.103638 4.278237 
1 1 1    2   12   38 o   26.838   2.1467   7.6300   0.7808   8.6170   1.4131   6.4113   1.7449   28.995   2.4368   24.681   3.5349 4.314213 4.293417 
1 1 1    2   12   39 o   34.824   2.0894   12.464   1.0100   11.081   1.7695   14.303   2.3531   32.718   2.7041   36.930   3.1859 -4.212143 4.178784 
1 1 1    2   12   40 o   16.244   3.4680   2.8395   0.8991   1.2288   1.5452   5.0811   2.1504   11.857   4.5808   20.630   5.2080 -8.772742 6.935924 
1 1 1    2   12   41 o   34.012   1.8783   12.116   0.9032   12.534   1.8125   11.701   1.8002   34.619   2.6178   33.406   2.6944 1.212925 3.756666 
1 1 1    2   12   42 o   43.659   1.9831   20.157   1.2242   19.710   2.4484   20.604   2.4484   43.147   2.8373   44.171   2.7715 -1.023792 3.966263 
1 1 1    2   12   43 o   16.631   4.5007   3.1783   1.6823   5.2746   2.8262   0.0952   4.1564   19.422   6.3379   13.839   6.3919 5.582852 9.001385 
1 1 1    2   13    0 o  274.678   2.9900  718.769   10.343  630.008   15.664  891.276   30.444  250.955   3.1209  298.401   5.1011 -47.44569 5.980078 
1 1 1    2   13    1 o  442.918   4.6594  1923.27   26.670  1799.69   42.068  2137.31   72.862  424.040   4.9604  461.795   7.8890 -37.75446 9.318851 
1 1 1    2   13    2 o  229.596   2.1101  519.995   6.7378  600.308   15.615  459.036   11.852  244.969   3.1871  214.223   2.7662 30.74585 4.220167 
1 1 1    2   13    3 o  246.589   2.1758  607.857   7.5824  589.654   14.743  627.133   15.612  242.791   3.0360  250.386   3.1176 -7.594971 4.351641 
1 1 1    2   13    4 o  326.098   2.7843  1057.64   12.753  971.015   23.436  1161.04   27.977  311.543   3.7613  340.652   4.1063 -29.10901 5.568620 
1 1 1    2   13    5 o  367.429   4.3440  1351.31   22.564  1339.27   44.320  1363.80   45.966  365.767   6.0585  369.091   6.2270 -3.323883 8.687915 
1 1 1    2   13    6 o  206.827   2.7562  426.992   8.0455  397.166   15.342  459.881   16.917  199.250   3.8498  214.403   3.9453 -15.15286 5.512364 
1 1 1    2   13    7 o   93.697   1.4129   87.867   1.8501   87.054   4.0489   88.550   3.4068   93.297   2.1699   94.097   1.8103 -0.8000259 2.825872 
1 1 1    2   13    8 o  365.447   3.1753  1335.24   16.400  1282.90   31.893  1390.65   33.758  358.081   4.4534  372.812   4.5275 -14.73157 6.350669 
1 1 1    2   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   13   10 f  509.416   6.1782  2600.51   44.507  2564.32   88.375  2637.24   89.662  505.846   8.7354  512.987   8.7392 -7.141327 12.35644 
1 1 1    2   13   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   13   12 o  386.436   3.9716  1481.20   20.422  1428.03   33.638  1563.37   51.981  377.767   4.4523  395.105   6.5781 -17.33878 7.943220 
1 1 1    2   13   13 o   50.219   1.2540   25.221   1.2595   25.221   1.2595  ?   ?    50.219   1.2540  ?   ?       ?      ? 
1 1 1    2   13   14 o  140.904   1.5034  198.645   2.9913  200.408   5.8184  196.780   6.1563  141.549   2.0552  140.260   2.1946 1.289352 3.006709 
1 1 1    2   13   15 o  274.946   2.5407  754.690   9.8339  723.265   18.426  790.658   21.089  268.834   3.4270  281.059   3.7518 -12.22482 5.081334 
1 1 1    2   13   16 o  126.965   1.3867  161.118   2.4878  171.227   5.1241  151.579   4.8353  130.833   1.9583  123.098   1.9640 7.735390 2.773472 
1 1 1    2   13   17 o  251.430   2.3090  633.815   8.1887  659.334   15.977  606.987   16.798  256.642   3.1128  246.218   3.4111 10.42413 4.617943 
1 1 1    2   13   18 o  108.827   1.3803  113.366   2.0036  146.418   5.3391   93.512   3.2072  120.968   2.2068   96.685   1.6586 24.28233 2.760608 
1 1 1    2   13   19 o  119.344   1.5262  142.562   2.5590  143.158   4.8077  141.883   5.4712  119.616   2.0096  119.072   2.2974 0.5438919 3.052360 
1 1 1    2   13   20 o   62.798   1.1365   38.866   0.9902   34.397   1.7295   44.851   2.3163   58.639   1.4747   66.956   1.7297 -8.316433 2.273036 
1 1 1    2   13   21 o  284.835   2.6974  808.415   10.736  763.683   19.406  863.812   24.032  276.108   3.5142  293.561   4.0932 -17.45251 5.394801 
1 1 1    2   13   22 o   59.333   1.1312   35.212   0.9490   34.345   1.8708   36.105   1.9261   58.592   1.5965   60.074   1.6031 -1.482601 2.262498 
1 1 1    2   13   23 f   73.278   1.2511   53.429   1.2898   48.218   2.3900   59.538   2.8017   69.419   1.7214   77.136   1.8160 -7.717163 2.502268 
1 1 1    2   13   24 o   75.415   1.1830   57.062   1.2570   61.492   2.4791   52.507   2.5498   78.394   1.5812   72.435   1.7600 5.958847 2.365975 
1 1 1    2   13   25 o   15.248   2.9710   2.4071   0.6759   2.9860   1.2780   1.7572   1.4346   16.908   3.8622   13.588   4.5155 3.320518 5.941936 
1 1 1    2   13   26 o   54.863   1.1611   30.127   0.9006   31.122   1.8309   29.162   1.7725   55.755   1.6419   53.971   1.6421 1.784153 2.322157 
1 1 1    2   13   27 o   91.959   1.2487   84.717   1.6233   85.475   3.2072   83.939   3.2870   92.379   1.7359   91.540   1.7954 0.8389282 2.497362 
1 1 1    2   13   28 o   45.377   1.4318   20.637   0.9169   20.312   1.7603   20.991   1.9139   45.008   1.9555   45.745   2.0919 -0.7370949 2.863531 
1 1 1    2   13   29 o  107.808   1.4812  116.500   2.2556  109.246   4.3499  124.312   4.6848  104.329   2.0847  111.287   2.1048 -6.957329 2.962491 
1 1 1    2   13   30 o   93.627   1.2902   87.925   1.7063   86.879   3.3085   89.039   3.5236   93.060   1.7776   94.194   1.8704 -1.133453 2.580374 
1 1 1    2   13   31 o   89.260   1.4192   79.983   1.7828   79.039   3.3608   81.049   3.7970   88.722   1.8940   89.797   2.1142 -1.075317 2.838491 
1 1 1    2   13   32 o   78.537   1.2888   62.524   1.4116   74.628   2.8293   50.473   2.8170   86.225   1.6407   70.848   1.9881 15.37669 2.577624 
1 1 1    2   13   33 o   39.806   1.5817   15.826   0.8789   12.322   1.5974   20.112   1.9538   34.947   2.2855   44.664   2.1872 -9.717834 3.163461 
1 1 1    2   13   34 o   54.465   1.2934   29.875   0.9867   29.857   1.8278   29.897   2.1443   54.477   1.6776   54.452   1.9689 0.2516556E-01 2.586718 
1 1 1    2   13   35 o   17.022   3.1608   3.1765   0.8096   1.9016   1.7080   4.3254   1.5391   13.980   4.9139   20.064   3.9769 -6.083625 6.321515 
1 1 1    2   13   36 o   12.436   3.2882   1.3246   0.7737   1.1581   1.4408   1.5176   1.6712   11.829   4.4632   13.043   4.8300 -1.213582 6.576389 
1 1 1    2   13   37 o   53.758   1.4925   29.180   1.1144   27.771   1.9814   30.990   2.5467   52.366   1.8919   55.149   2.3089 -2.782928 2.985030 
1 1 1    2   13   38 o   61.210   1.5570   38.574   1.3299   33.509   2.7617   43.278   2.5651   57.174   2.4152   65.246   1.9657 -8.071888 3.114036 
1 1 1    2   13   39 o   15.694   3.7655   2.6720   0.9616   2.1658   1.6159   3.4161   2.3747   14.170   4.7923   17.217   5.8095 -3.046929 7.531076 
1 1 1    2   13   40 o   31.269   2.9726   11.155   1.2077   14.352   2.3439   7.7568   2.4914   36.808   3.1840   25.730   5.0206 11.07801 5.945113 
1 1 1    2   13   41 o   11.185   3.5541  -0.2818   1.1821   0.3348   2.1535  -1.0322   2.6204   11.425   4.9897   10.945   5.0626 0.4807777 7.108250 
1 1 1    2   13   42 o   28.312   2.1049   8.5696   0.8391   7.5080   1.6435   9.6768   1.7142   26.438   3.1083   30.187   2.8392 -3.749748 4.209838 
1 1 1    2   13   43 o   14.835   4.5090   2.0415   1.4131   0.5868   2.0644   5.1978   4.4790   11.364   4.9233   18.307   7.5554 -6.943181 9.017973 
1 1 1    2   14    0 o  128.452   1.5890  166.408   2.8212  177.285   5.1456  153.207   6.2454  133.141   1.9324  123.764   2.5231 9.376297 3.178069 
1 1 1    2   14    1 o  270.421   2.8010  704.138   8.9508  653.672   13.062  814.006   28.437  255.644   2.5547  285.198   4.9856 -29.55359 5.602023 
1 1 1    2   14    2 o  332.949   3.2568  1105.58   13.738  1095.63   21.593  1122.98   37.767  330.949   3.2623  334.949   5.6377 -3.999237 6.513582 
1 1 1    2   14    3 o  209.545   1.9506  438.447   5.7700  461.574   12.098  417.358   11.032  214.818   2.8158  204.272   2.7002 10.54604 3.901238 
1 1 1    2   14    4 o  476.327   7.7221  2272.64   73.565  2272.64   73.565  ?   ?   476.327   7.7221  ?   ?       ?      ? 
1 1 1    2   14    5 o  358.648   3.7330  1262.71   17.580  1399.05   46.605  1180.13   28.229  373.845   6.2332  343.452   4.1095 30.39249 7.466033 
1 1 1    2   14    6 o  431.797   5.1121   0.0000   0.0000  ?   ?   1865.77   44.148  ?   ?   431.797   5.1121      ?      ? 
1 1 1    2   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   14    9 o  257.442   4.6711  663.174   24.051  663.174   24.051  ?   ?   257.442   4.6711  ?   ?       ?      ? 
1 1 1    2   14   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   14   11 o  253.296   3.1297  641.565   11.200  685.455   23.012  599.949   21.820  261.731   4.3962  244.861   4.4557 16.87024 6.259337 
1 1 1    2   14   12 o  364.032   3.1953  1325.71   16.438  1350.19   33.780  1302.51   32.019  367.298   4.5984  360.765   4.4377 6.533417 6.390505 
1 1 1    2   14   13 o  281.306   2.6329  790.756   10.460  751.644   20.106  833.166   21.802  274.069   3.6681  288.543   3.7779 -14.47403 5.265717 
1 1 1    2   14   14 o  265.793   2.4643  707.075   9.2585  713.121   18.245  700.846   18.798  266.951   3.4172  264.636   3.5516 2.314972 4.928613 
1 1 1    2   14   15 o  117.796   1.3376  138.397   2.2223  152.804   4.6971  125.460   4.2179  123.598   1.9001  111.995   1.8831 11.60315 2.675156 
1 1 1    2   14   16 o   87.650   1.1764   76.955   1.4545   80.022   2.8385   73.731   2.9829   89.445   1.5868   85.854   1.7372 3.590126 2.352787 
1 1 1    2   14   17 o  239.214   2.3036  571.935   7.7713  550.606   14.752  595.679   16.423  234.519   3.1451  243.909   3.3666 -9.390213 4.607130 
1 1 1    2   14   18 o  272.511   2.5528  743.951   9.8362  733.108   19.784  754.673   19.562  270.530   3.6565  274.492   3.5634 -3.961853 5.105635 
1 1 1    2   14   19 o  153.607   1.7501  235.981   3.7934  231.653   7.2653  240.710   7.9380  152.139   2.3877  155.076   2.5594 -2.935944 3.500244 
1 1 1    2   14   20 o   47.612   1.8647   22.681   1.7756   22.681   1.7756  ?   ?    47.612   1.8647  ?   ?       ?      ? 
1 1 1    2   14   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   14   22 o  177.311   1.8209  311.159   4.4736  284.968   7.8305  346.064   10.436  168.727   2.3205  185.894   2.8069 -17.16722 3.641847 
1 1 1    2   14   23 o  161.422   1.6599  261.056   3.7847  276.477   7.5848  245.698   7.5540  166.189   2.2820  156.656   2.4110 9.532761 3.319712 
1 1 1    2   14   24 o  180.867   1.8114  327.304   4.6271  315.104   8.9088  340.488   9.6276  177.370   2.5114  184.364   2.6110 -6.993958 3.622770 
1 1 1    2   14   25 o   62.162   1.3302   38.555   1.1632   36.563   2.1658   40.867   2.5129   60.436   1.7918   63.888   1.9667 -3.451366 2.660483 
1 1 1    2   14   26 o   59.183   1.2563   35.072   1.0480   30.880   2.0306   39.543   2.1658   55.526   1.8285   62.840   1.7232 -7.313278 2.512559 
1 1 1    2   14   27 o  108.786   1.4817  118.653   2.2752  129.930   4.6541  107.867   4.4513  113.850   2.0439  103.722   2.1458 10.12839 2.963475 
1 1 1    2   14   28 o   94.149   1.3935   88.881   1.8485   88.713   3.5205   89.066   3.8922   94.068   1.8713   94.229   2.0653 -0.1611099 2.786933 
1 1 1    2   14   29 o   37.690   1.7145   14.719   0.8677   17.301   1.5729   11.542   1.9354   41.529   1.8937   33.851   2.8587 7.678627 3.429005 
1 1 1    2   14   30 o   43.618   1.4039   19.028   0.8608   17.916   1.5944   20.334   1.8708   42.247   1.8870   44.989   2.0792 -2.742020 2.807828 
1 1 1    2   14   31 f  118.552   1.4989  141.337   2.5061  157.188   5.1364  126.234   4.8937  125.064   2.0535  112.039   2.1839 13.02455 2.997725 
1 1 1    2   14   32 o   72.565   1.3427   52.873   1.3701   53.886   2.9368   51.987   2.5682   73.194   2.0062   71.936   1.7850 1.257492 2.685367 
1 1 1    2   14   33 o   28.727   1.8763   8.3354   0.7547   6.6509   1.4162   10.257   1.6159   25.612   2.7647   31.842   2.5373 -6.229441 3.752518 
1 1 1    2   14   34 o   27.552   2.7338   8.0041   0.9763   4.4267   1.7633   12.442   2.1873   20.217   4.4796   34.888   3.1347 -14.67050 5.467505 
1 1 1    2   14   35 o   42.068   1.4566   17.907   0.8658   17.940   1.6927   17.873   1.7725   42.120   2.0094   42.017   2.1093 0.1032524 2.913213 
1 1 1    2   14   36 o   63.791   1.4918   41.527   1.3318   45.444   2.5590   37.276   2.7771   67.028   1.9089   60.553   2.2931 6.474506 2.983638 
1 1 1    2   14   37 o   26.781   2.5934   7.4865   0.9249   4.8445   1.6282   10.961   2.1412   21.100   4.0032   32.462   3.2980 -11.36262 5.186750 
1 1 1    2   14   38 o   9.4176   2.8621  -0.3877   0.7438   0.8018   1.2012  -2.3224   1.9538   10.343   4.0299   8.4920   4.0652 1.851198 5.724114 
1 1 1    2   14   39 o   20.663   3.2205   4.8351   0.9166   4.2516   1.7695   5.4620   1.9016   19.301   4.6353   22.026   4.4724 -2.724913 6.441083 
1 1 1    2   14   40 o   12.636   2.9738   0.9825   0.8168   3.3546   1.5452  -1.6773   1.7326   17.008   4.4799   8.2633   3.9119 8.745001 5.947512 
1 1 1    2   14   41 f   11.571   3.4082   0.6501   0.8800  -0.3502   1.4285   2.2548   2.2917   8.7196   3.9189   14.422   5.5772 -5.702098 6.816346 
1 1 1    2   14   42 o   22.474   3.1150   5.8959   0.9458   5.8491   2.1688   5.9320   1.6773   21.755   5.0731   23.192   3.6161 -1.436970 6.229945 
1 1 1    2   14   43 o   13.137   4.2584   0.1768   1.7938   0.8110   3.0996  -0.6943   4.2578   13.051   5.8215   13.223   6.2167 -0.1722269 8.516853 
1 1 1    2   15    0 o  322.062   3.2160  1026.20   12.773  999.487   19.498  1076.94   37.030  316.104   3.0841  328.020   5.6444 -11.91595 6.432064 
1 1 1    2   15    1 o  303.692   2.9973  919.122   11.504  909.477   18.030  936.124   31.783  301.538   2.9896  305.846   5.1959 -4.308594 5.994577 
1 1 1    2   15    2 o  279.087   3.1547  770.883   11.419  744.677   18.238  814.765   30.539  272.846   3.3423  285.329   5.3515 -12.48297 6.309454 
1 1 1    2   15    3 o  127.816   1.5824  164.993   2.8132  145.561   5.9812  182.249   5.3115  120.638   2.4790  134.993   1.9673 -14.35424 3.164749 
1 1 1    2   15    4 f  503.003   6.0077  2534.31   42.727  2466.93   84.102  2603.88   86.848  496.212   8.4744  509.795   8.5180 -13.58270 12.01548 
1 1 1    2   15    5 o  407.625   4.2357  1659.30   23.431  1686.41   56.442  1640.06   40.062  410.403   6.8764  404.846   4.9478 5.557404 8.471442 
1 1 1    2   15    6 o  318.199   4.1253  1012.97   26.253  1012.97   26.253  ?   ?   318.199   4.1253  ?   ?       ?      ? 
1 1 1    2   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15    8 o  301.156   5.2381  907.649   31.549  907.649   31.549  ?   ?   301.156   5.2381  ?   ?       ?      ? 
1 1 1    2   15    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15   10 o  241.745   3.0416  584.728   10.398  573.176   20.675  596.416   20.917  239.342   4.3190  244.147   4.2837 -4.805054 6.083127 
1 1 1    2   15   11 o  690.503   11.056   0.0000   0.0000  ?   ?   4789.12  152.678  ?   ?   690.503   11.056      ?      ? 
1 1 1    2   15   12 o  118.820   1.2727  141.449   2.1334  151.646   4.2424  131.134   4.2916  123.136   1.7227  114.505   1.8740 8.631599 2.545454 
1 1 1    2   15   13 o  525.141   4.4163  2763.68   32.796  2777.10   66.073  2750.45   65.120  526.401   6.2759  523.880   6.2152 2.521057 8.832609 
1 1 1    2   15   14 o  142.581   1.4061  201.520   2.8045  182.133   5.0504  225.730   6.3068  134.941   1.8713  150.222   2.0992 -15.28055 2.812181 
1 1 1    2   15   15 o  407.337   3.4705  1660.76   19.969  1595.55   38.526  1730.92   41.460  399.059   4.8271  415.615   4.9877 -16.55688 6.941075 
1 1 1    2   15   16 o  321.443   2.8653  1031.47   12.980  1116.06   27.746  957.118   24.389  333.768   4.1565  309.118   3.9449 24.65039 5.730504 
1 1 1    2   15   17 o  257.270   2.3786  661.840   8.6401  692.013   18.057  634.156   16.567  262.878   3.4345  251.663   3.2916 11.21490 4.757134 
1 1 1    2   15   18 o  105.150   1.4394  104.536   2.0166   80.271   3.2010  145.846   5.4497   89.575   1.7868  120.726   2.2571 -31.15044 2.878709 
1 1 1    2   15   19 o  105.212   1.3291  110.955   1.9692  114.954   3.7908  106.632   4.0980  107.192   1.7683  103.232   1.9849 3.959183 2.658272 
1 1 1    2   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15   21 o  161.997   1.7676  262.738   4.0448  281.991   8.2207  244.089   7.9626  167.844   2.4489  156.151   2.5497 11.69318 3.535230 
1 1 1    2   15   22 o  156.560   1.6576  244.438   3.6309  234.740   6.6171  256.229   8.0456  153.145   2.1604  159.976   2.5146 -6.831085 3.315211 
1 1 1    2   15   23 o  148.292   1.6135  219.313   3.3716  246.457   7.1885  195.336   6.3498  156.900   2.2908  139.685   2.2729 17.21587 3.227040 
1 1 1    2   15   24 o   72.352   1.1864   51.865   1.1880   48.181   2.0797   56.774   2.7709   69.391   1.4986   75.313   1.8396 -5.922020 2.372728 
1 1 1    2   15   25 o   62.839   2.4028   39.570   3.0198   39.570   3.0198  ?   ?    62.839   2.4028  ?   ?       ?      ? 
1 1 1    2   15   26 o   94.441   1.2626   87.152   1.6476   70.727   2.8262  110.113   3.9506   84.040   1.6815  104.842   1.8841 -20.80209 2.525288 
1 1 1    2   15   27 o   80.734   1.4061   65.709   1.5878   70.336   3.0075   60.534   3.3638   83.781   1.7949   77.687   2.1650 6.093491 2.812240 
1 1 1    2   15   28 o   67.560   1.3456   45.977   1.2587   47.613   2.2794   43.960   2.8109   68.930   1.6534   66.189   2.1234 2.741287 2.691186 
1 1 1    2   15   29 o  160.650   1.8192  258.903   4.1149  245.929   7.7046  273.776   8.8320  156.383   2.4634  164.916   2.6777 -8.533142 3.638450 
1 1 1    2   15   30 o   53.991   1.4404   29.489   1.0885   32.643   2.1043   26.109   2.2548   57.025   1.8451   50.957   2.2125 6.068222 2.880887 
1 1 1    2   15   31 o   49.923   1.4940   24.971   1.0513   22.499   1.9814   27.765   2.2395   47.303   2.0944   52.542   2.1311 -5.239223 2.988024 
1 1 1    2   15   32 o   19.442   3.0736   4.1354   0.8787   6.1225   1.6404   1.8432   1.8924   24.538   3.3426   14.345   5.1590 10.19330 6.147229 
1 1 1    2   15   33 o   32.493   1.4886   10.665   0.6806   10.297   1.4254   11.001   1.3025   31.939   2.2314   33.046   1.9708 -1.106918 2.977103 
1 1 1    2   15   34 o   41.878   1.4950   17.885   0.8553   18.896   1.5176   16.580   1.9599   43.314   1.7518   40.441   2.4232 2.872841 2.990084 
1 1 1    2   15   35 o   34.972   2.0077   13.172   0.8984   15.809   1.5544   9.5601   2.1289   39.545   1.9654   30.399   3.5016 9.146360 4.015436 
1 1 1    2   15   36 o   23.475   2.6560   5.9062   0.8407   6.5987   1.5821   5.1210   1.7940   25.287   3.1283   21.664   4.2932 3.622375 5.312077 
1 1 1    2   15   37 o   60.695   1.5308   37.877   1.2910   41.911   2.4361   33.328   2.7464   64.294   1.8945   57.096   2.4051 7.198727 3.061592 
1 1 1    2   15   38 o   18.729   3.5843   4.0313   1.0728   6.1440   2.0859   1.7940   2.2088   23.347   4.6317   14.110   5.4714 9.237483 7.168632 
1 1 1    2   15   39 o   23.766   2.8535   6.3698   0.9211   12.211   2.1105   1.8463   1.6343   34.129   3.0919   13.403   4.7969 20.72569 5.707053 
1 1 1    2   15   40 f   12.054   3.6216  -0.1174   1.2112   1.9814   2.1443  -2.8416   2.7832   14.048   5.4026   10.060   4.8246 3.987168 7.243276 
1 1 1    2   15   41 o   21.509   3.5496   5.6344   1.0688   4.6264   2.1719   6.6109   2.1043   19.251   5.4150   23.767   4.5908 -4.516520 7.099100 
1 1 1    2   15   42 o   29.619   2.4285   9.6130   1.0127   8.8811   2.0582   10.322   1.9937   28.359   3.6289   30.878   3.2284 -2.519590 4.857099 
1 1 1    2   16    0 f  375.537   3.9839  1415.66   20.231  1436.13   34.683  1387.00   48.550  378.858   4.5773  372.215   6.5217 6.643219 7.967726 
1 1 1    2   16    1 o  438.509   4.2379  1902.65   23.164  1849.09   35.663  2001.90   66.097  429.913   4.1477  447.105   7.3917 -17.19153 8.475859 
1 1 1    2   16    2 o  522.620   5.1991  2735.38   36.640  2736.26   62.239  2734.13   89.082  522.849   5.9519  522.390   8.5264 0.4594116 10.39826 
1 1 1    2   16    3 o  317.663   3.3898  1009.87   14.666  1010.76   25.335  1008.65   34.824  317.858   3.9852  317.467   5.4847 0.3908997 6.779665 
1 1 1    2   16    4 o  270.722   2.4026  732.889   9.1924  692.649   18.026  774.761   18.758  263.141   3.4252  278.303   3.3700 -15.16196 4.805124 
1 1 1    2   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    9 o  428.661   6.9193  1840.19   59.320  1840.19   59.320  ?   ?   428.661   6.9193  ?   ?       ?      ? 
1 1 1    2   16   10 o  433.209   3.6630  1877.44   22.424  1834.24   43.582  1923.22   46.187  428.086   5.0904  438.332   5.2686 -10.24588 7.325959 
1 1 1    2   16   11 o  281.186   2.5429  790.630   10.105  813.299   20.801  769.213   19.652  285.102   3.6479  277.271   3.5437 7.830353 5.085800 
1 1 1    2   16   12 o  150.769   1.5982  225.361   3.3738  253.566   7.5571  202.614   6.0948  159.214   2.3733  142.325   2.1412 16.88857 3.196404 
1 1 1    2   16   13 o  297.346   2.6391  882.542   11.065  940.369   23.510  831.129   20.902  306.515   3.8350  288.176   3.6266 18.33917 5.278224 
1 1 1    2   16   14 o  131.868   1.3772  173.916   2.5678  169.319   5.0749  178.624   5.1978  130.104   1.9503  133.632   1.9448 -3.527283 2.754302 
1 1 1    2   16   15 o  269.970   2.4858  728.296   9.4740  778.672   19.860  682.346   18.116  278.875   3.5608  261.065   3.4696 17.81027 4.971639 
1 1 1    2   16   16 o  184.545   1.8021  340.805   4.6982  340.276   9.1484  341.363   9.6584  184.402   2.4806  184.689   2.6148 -0.2873077 3.604192 
1 1 1    2   16   17 o   48.530   1.1292   23.435   0.7713   21.043   1.4346   26.216   1.6681   45.866   1.5639   51.193   1.6292 -5.327637 2.258366 
1 1 1    2   16   18 o  290.994   2.7164  847.706   11.165  878.014   23.197  819.581   21.525  295.991   3.9185  285.997   3.7632 9.994690 5.432899 
1 1 1    2   16   19 o   98.866   1.3668   92.511   1.7602   76.182   2.7310  122.118   4.9521   87.266   1.5648  110.465   2.2415 -23.19878 2.733600 
1 1 1    2   16   20 o  115.482   1.9658  133.435   4.5404  133.435   4.5404  ?   ?   115.482   1.9658  ?   ?       ?      ? 
1 1 1    2   16   21 o  172.628   1.8112  298.115   4.3771  295.495   8.0671  301.222   9.5693  171.816   2.3476  173.441   2.7587 -1.624527 3.622346 
1 1 1    2   16   22 f   37.304   1.3379   14.071   0.6950   16.819   1.3855   11.305   1.3947   41.000   1.6896   33.609   2.0749 7.391068 2.675808 
1 1 1    2   16   23 o  145.256   1.5981  211.270   3.2821  212.957   6.4973  209.547   6.6324  145.845   2.2275  144.667   2.2923 1.177383 3.196287 
1 1 1    2   16   24 o   56.564   1.3773   31.800   1.0646   30.542   1.8278   33.555   2.5498   55.242   1.6544   57.886   2.2024 -2.643303 2.754558 
1 1 1    2   16   25 o  142.881   2.0667  200.274   3.8185  186.498   6.0211  224.158   10.439  136.425   2.2067  149.337   3.4950 -12.91216 4.133363 
1 1 1    2   16   26 o   73.275   1.2509   52.875   1.2403   48.697   2.0705   59.118   3.0935   69.743   1.4844   76.806   2.0138 -7.062973 2.501797 
1 1 1    2   16   27 o   82.974   1.2223   68.989   1.4331   68.979   2.8017   69.000   2.9338   82.971   1.6883   82.976   1.7678 -0.5020142E-02 2.444525 
1 1 1    2   16   28 o  133.991   1.6542  180.370   3.1334  173.930   6.2392  186.867   6.2945  131.580   2.3709  136.402   2.3073 -4.821960 3.308311 
1 1 1    2   16   29 o   20.831   2.5888   4.4989   0.7316   6.2147   1.5698   3.0013   1.3701   24.808   3.1638   16.854   4.0985 7.954504 5.177587 
1 1 1    2   16   30 o   49.807   1.2800   24.926   0.9001   23.147   1.7940   26.717   1.8063   48.016   1.8682   51.598   1.7504 -3.582203 2.560052 
1 1 1    2   16   31 o   74.933   1.3951   56.767   1.4635   61.249   2.7924   51.831   3.0751   78.094   1.7879   71.772   2.1423 6.322105 2.790297 
1 1 1    2   16   32 o   95.944   1.4829   92.712   2.0106   93.343   3.9414   92.055   4.1042   96.293   2.0466   95.595   2.1467 0.6980209 2.965894 
1 1 1    2   16   33 o   19.100   2.9614   4.0027   0.7777   4.9428   1.3640   2.7556   1.8094   22.023   3.0966   16.176   5.0489 5.847672 5.922872 
1 1 1    2   16   34 o   15.177   3.3162   2.3652   0.7871   1.5944   1.4100   3.3393   1.7818   12.863   4.4701   17.491   4.8996 -4.628001 6.632323 
1 1 1    2   16   35 o   41.830   1.8954   17.850   1.1207   18.629   2.2917   17.105   2.1934   42.722   2.6821   40.939   2.6789 1.783478 3.790815 
1 1 1    2   16   36 o   59.215   1.3583   35.504   1.1374   35.856   2.2702   35.150   2.2794   59.515   1.9072   58.916   1.9345 0.5995941 2.716581 
1 1 1    2   16   37 o   39.682   1.9708   16.243   1.1058   15.796   2.1903   16.699   2.2333   39.125   2.7992   40.238   2.7751 -1.113598 3.941667 
1 1 1    2   16   38 o   13.906   3.4187   1.9982   0.8418   2.5006   1.4991   1.3548   1.9200   14.939   4.5822   12.872   5.0749 2.066883 6.837463 
1 1 1    2   16   39 o   29.067   2.3230   8.9196   0.9525   8.2821   1.8063   9.6307   2.0152   28.000   3.2256   30.134   3.3438 -2.133762 4.646026 
1 1 1    2   16   40 o   15.909   3.5473   2.9452   0.8767   2.4269   1.5483   3.6219   2.0214   14.537   4.6881   17.281   5.3249 -2.743779 7.094587 
1 1 1    2   16   41 o   23.241   2.8790   6.2587   0.8737   7.3267   1.5667   4.9121   1.9753   26.282   2.9806   20.200   4.9266 6.081648 5.758056 
1 1 1    2   16   42 o   23.879   3.2314   6.7659   1.0450   7.0164   2.2548   6.5495   1.9476   24.062   4.8557   23.696   4.2651 0.3657341 6.462831 
1 1 1    2   17    0 o  114.576   1.3445  134.264   2.0428  147.087   3.5082  116.389   4.8906  121.276   1.4464  107.876   2.2668 13.39993 2.688916 
1 1 1    2   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   17    6 o  328.294   2.8843  1078.29   13.391  1071.53   26.800  1085.05   26.763  327.265   4.0946  329.323   4.0634 -2.057922 5.768565 
1 1 1    2   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   17    8 o  560.647   6.4306  3150.46   50.967  3199.52  104.018  3103.33   99.932  564.907   9.2066  556.386   8.9805 8.520813 12.86120 
1 1 1    2   17    9 f  216.742   2.4912  473.842   7.4786  506.382   13.732  434.924   16.423  224.993   3.0516  208.492   3.9385 16.50081 4.982380 
1 1 1    2   17   10 o  262.204   2.3541  687.195   8.7202  713.051   18.063  663.063   16.859  266.966   3.3831  257.442   3.2744 9.523773 4.708149 
1 1 1    2   17   11 o   80.323   1.1106   64.546   1.2610   66.143   2.5068   62.930   2.5375   81.323   1.5412   79.323   1.5995 2.000359 2.221173 
1 1 1    2   17   12 o  260.449   2.3088  678.853   8.5023  688.336   16.914  669.268   17.096  262.281   3.2245  258.618   3.3052 3.662354 4.617535 
1 1 1    2   17   13 o  234.702   2.2155  551.135   7.3511  557.150   14.979  545.338   14.435  235.957   3.1741  233.447   3.0918 2.510422 4.431028 
1 1 1    2   17   14 o  249.222   2.2174  621.487   7.8109  613.241   15.265  630.128   15.996  247.533   3.0834  250.911   3.1876 -3.377777 4.434834 
1 1 1    2   17   15 o  143.913   1.5385  204.592   3.0935  240.826   7.0318  176.130   5.5235  155.143   2.2662  132.683   2.0814 22.45976 3.077057 
1 1 1    2   17   16 o  211.076   2.0048  445.912   5.9828  449.636   12.153  442.300   11.784  211.942   2.8670  210.211   2.8029 1.731491 4.009525 
1 1 1    2   17   17 o  115.738   1.3400  134.227   2.1826  137.960   4.1718  130.130   4.5773  117.432   1.7763  114.044   2.0068 3.388031 2.679996 
1 1 1    2   17   18 o  101.632   1.3356  102.125   1.8750   93.982   3.2594  113.154   4.4145   96.924   1.6814  106.340   2.0756 -9.416023 2.671228 
1 1 1    2   17   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   17   20 f  126.035   1.4542  158.585   2.5838  151.026   4.8814  167.086   5.4897  122.854   1.9867  129.216   2.1242 -6.361565 2.908461 
1 1 1    2   17   21 o   55.700   1.2240   30.764   0.9552   25.243   1.7449   37.442   2.1105   50.228   1.7370   61.172   1.7250 -10.94461 2.448009 
1 1 1    2   17   22 o  134.039   1.5789  179.843   2.9902  179.531   5.8307  180.173   6.1379  133.923   2.1769  134.156   2.2876 -0.2323761 3.157815 
1 1 1    2   17   23 o  110.759   1.3309  122.327   2.0777  135.383   4.4329  110.810   3.9107  116.299   1.9058  105.219   1.8583 11.08017 2.661868 
1 1 1    2   17   24 o   97.383   1.5299   93.340   2.0671   80.431   3.6004  110.742   4.8538   89.624   2.0086  105.143   2.3082 -15.51841 3.059763 
1 1 1    2   17   25 o   95.625   1.2644   91.172   1.6901   87.119   3.0659   96.150   3.7663   93.279   1.6434   97.972   1.9221 -4.693169 2.528887 
1 1 1    2   17   26 o  149.371   1.6515  220.777   3.4184  198.549   5.9658  250.604   8.0056  140.727   2.1196  158.015   2.5332 -17.28819 3.303021 
1 1 1    2   17   27 f   36.617   1.4663   13.141   0.7216   11.843   1.1858   15.160   1.8432   34.376   1.7247   38.857   2.3717 -4.481339 2.932550 
1 1 1    2   17   28 o   97.451   1.4006   95.300   1.9090   95.367   3.5174   95.220   4.1748   97.518   1.8035   97.385   2.1435 0.1323242 2.801253 
1 1 1    2   17   29 o   59.449   1.2821   35.510   1.0759   33.402   2.1688   37.586   2.1350   57.688   1.8798   61.210   1.7440 -3.522224 2.564222 
1 1 1    2   17   30 o   88.368   1.3241   77.641   1.6295   71.095   2.8938   86.077   3.7294   84.175   1.7189   92.561   2.0146 -8.386765 2.648245 
1 1 1    2   17   31 o   46.781   1.3504   21.963   0.8740   21.710   1.5544   22.287   1.9968   46.502   1.6714   47.060   2.1216 -0.5578499 2.700823 
1 1 1    2   17   32 o   20.550   2.8846   4.5719   0.8179   2.6511   1.6404   6.4819   1.6312   15.868   4.7786   25.233   3.2324 -9.364686 5.769177 
1 1 1    2   17   33 o   55.290   1.3639   30.688   1.0624   27.307   1.9968   34.532   2.2702   52.051   1.9181   58.528   1.9394 -6.477440 2.727730 
1 1 1    2   17   34 o   15.550   3.6784   2.4992   0.9498   2.6388   1.7418   2.3316   2.0890   15.728   4.9625   15.372   5.4311 0.3555450 7.356855 
1 1 1    2   17   35 o   19.966   2.8433   4.2799   0.7749   4.4974   1.4039   4.0120   1.7295   20.855   3.3659   19.077   4.5834 1.777773 5.686555 
1 1 1    2   17   36 o   17.154   3.6754   3.2403   0.9512   2.8078   1.6742   3.8093   2.2026   15.966   4.8315   18.343   5.5399 -2.376298 7.350768 
1 1 1    2   17   37 o   22.521   2.5547   5.5253   0.7651   6.3713   1.4223   4.5404   1.6558   24.812   2.8663   20.230   4.2296 4.581736 5.109307 
1 1 1    2   17   38 o   38.188   2.3950   15.457   1.2826   17.053   2.5068   13.784   2.6266   40.376   3.1043   36.000   3.6480 4.375755 4.789993 
1 1 1    2   17   39 f   19.696   3.3470   4.6811   1.0585   7.0533   1.8371   1.4561   2.4975   25.633   3.5834   13.759   5.6540 11.87362 6.693933 
1 1 1    2   17   40 o   26.649   2.7227   7.9787   0.9716   6.3068   1.9968   9.5631   1.8924   23.360   4.4343   29.938   3.1604 -6.577913 5.445333 
1 1 1    2   17   41 o   12.147   3.5320   1.1012   0.9747   1.3701   1.7541   0.7649   2.1934   12.266   4.8460   12.029   5.1397 0.2370310 7.063999 
1 1 1    2   17   42 o   14.373   3.3684   2.4211   0.8447   3.2686   1.5636   1.4254   1.8371   16.404   4.5883   12.343   4.9328 4.061034 6.736810 
1 1 1    2   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18    4 o  382.536   4.5887  1464.21   35.107  1464.21   35.107  ?   ?   382.536   4.5887  ?   ?       ?      ? 
1 1 1    2   18    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18    6 o  444.290   7.2041  1976.95   64.014  1976.95   64.014  ?   ?   444.290   7.2041  ?   ?       ?      ? 
1 1 1    2   18    7 o  559.523   9.0701   0.0000   0.0000  ?   ?   3138.78  101.499  ?   ?   559.523   9.0701      ?      ? 
1 1 1    2   18    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18    9 f  319.369   2.7550  1019.28   12.428  1072.45   25.854  970.075   23.931  327.375   3.9487  311.363   3.8429 16.01172 5.509999 
1 1 1    2   18   10 f  182.051   1.7368  330.882   4.4608  315.408   8.4818  348.048   9.4095  177.572   2.3883  186.530   2.5223 -8.958710 3.473558 
1 1 1    2   18   11 o  349.543   3.0907  1222.48   15.267  1254.85   31.417  1191.88   29.700  354.036   4.4370  345.049   4.3037 8.986450 6.181374 
1 1 1    2   18   12 o  213.732   2.0255  453.548   6.0714  409.393   11.053  507.362   13.471  202.284   2.7321  225.180   2.9911 -22.89545 4.051033 
1 1 1    2   18   13 o  265.429   2.3797  703.038   8.8910  743.546   19.123  667.840   16.616  272.543   3.5083  258.316   3.2163 14.22638 4.759486 
1 1 1    2   18   14 o  219.486   2.0086  479.393   6.1992  531.188   13.511  435.477   11.455  230.373   2.9323  208.600   2.7458 21.77321 4.017226 
1 1 1    2   18   15 o  249.286   2.3302  622.290   8.2136  632.460   16.368  612.046   16.487  251.334   3.2561  247.237   3.3343 4.096634 4.660496 
1 1 1    2   18   16 o  173.047   1.7462  299.374   4.2687  320.538   8.8228  279.536   8.2698  178.966   2.4649  167.128   2.4741 11.83830 3.492430 
1 1 1    2   18   17 o  101.515   1.2823  103.085   1.8404  101.815   3.6219  104.396   3.7417  100.880   1.7951  102.150   1.8315 -1.269432 2.564533 
1 1 1    2   18   18 o   76.790   1.1982   58.871   1.2957   56.767   2.4361   61.262   2.7679   75.329   1.6170   78.252   1.7686 -2.922134 2.396334 
1 1 1    2   18   19 o  119.774   2.1416  143.551   5.1302  143.551   5.1302  ?   ?   119.774   2.1416  ?   ?       ?      ? 
1 1 1    2   18   20 f  157.858   1.7527  248.726   3.8953  236.399   7.2899  262.871   8.3650  153.677   2.3718  162.038   2.5812 -8.361237 3.505429 
1 1 1    2   18   21 o  244.683   2.2841  599.560   7.8971  585.695   15.332  614.286   16.285  241.776   3.1708  247.589   3.2886 -5.812698 4.568260 
1 1 1    2   18   22 o  153.226   1.6628  235.168   3.5949  259.181   7.3451  212.149   7.0410  160.895   2.2826  145.556   2.4187 15.33923 3.325673 
1 1 1    2   18   23 o  147.404   1.7388  216.209   3.5849  201.388   6.4819  234.550   8.0210  141.806   2.2855  153.001   2.6212 -11.19504 3.477676 
1 1 1    2   18   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18   25 o   26.003   2.0271   7.3270   0.6244   12.488   1.3548   2.9153   1.1581   35.305   1.9186   16.701   3.5715 18.60464 4.054196 
1 1 1    2   18   26 f   84.216   1.3516   71.079   1.6094   69.298   3.1764   72.908   3.2625   83.147   1.9101   85.285   1.9127 -2.137718 2.703146 
1 1 1    2   18   27 f   72.244   1.3366   52.440   1.3602   54.734   2.6327   49.988   2.8140   73.893   1.7814   70.595   1.9930 3.297874 2.673129 
1 1 1    2   18   28 o  105.410   1.4017  111.715   2.0836  121.666   4.1748  101.800   4.1595  110.121   1.8956  100.698   2.0653 9.422142 2.803348 
1 1 1    2   18   29 o   77.918   1.2978   60.779   1.4111   59.262   2.5590   62.644   3.1457   76.863   1.6646   78.974   1.9916 -2.110504 2.595689 
1 1 1    2   18   30 o   96.861   1.4285   94.341   1.9553   98.365   3.9045   90.304   3.9168   98.943   1.9731   94.780   2.0663 4.162582 2.857026 
1 1 1    2   18   31 o   17.938   3.4096   3.4187   0.8713   3.2410   1.5514   3.6465   1.9876   17.419   4.4392   18.457   5.1764 -1.038477 6.819194 
1 1 1    2   18   32 o   36.311   1.5731   13.372   0.7964   14.061   1.4807   12.571   1.7234   37.362   1.9816   35.261   2.4438 2.101074 3.146204 
1 1 1    2   18   33 o   46.235   1.5976   21.487   1.0274   20.337   1.8309   22.957   2.3409   44.883   2.0396   47.586   2.4596 -2.702412 3.195287 
1 1 1    2   18   34 o   14.439   3.3152   2.0747   0.7364   1.5053   1.1981   2.9829   1.9108   12.279   4.1265   16.599   5.1899 -4.319921 6.630478 
1 1 1    2   18   35 o   67.426   1.4413   46.034   1.3671   46.510   2.9153   45.613   2.5743   67.704   2.1530   67.148   1.9169 0.5554276 2.882695 
1 1 1    2   18   36 o   11.543   3.3784   0.5838   0.9034   0.9708   1.6374   0.1075   2.0152   11.787   4.6740   11.299   4.8794 0.4882107 6.756808 
1 1 1    2   18   37 o   32.190   2.6017   11.349   1.1160   14.137   2.0890   8.1500   2.3962   36.958   2.8262   27.423   4.3689 9.534681 5.203311 
1 1 1    2   18   38 o   21.320   2.7359   4.8810   0.8016   3.9844   1.4531   5.9843   1.7879   18.965   3.9601   23.675   3.7760 -4.709877 5.471771 
1 1 1    2   18   39 f   26.079   2.8559   7.6031   1.0065   8.9426   1.9753   6.2116   2.0521   28.922   3.4149   23.237   4.5786 5.684559 5.711880 
1 1 1    2   18   40 o   12.444   3.3283   1.3223   0.8127   0.2396   1.3978   2.8262   1.9415   9.5307   4.0886   15.358   5.2530 -5.827440 6.656662 
1 1 1    2   18   41 o   10.836   3.3074   0.3152   0.9436   0.9615   1.7295  -0.4608   2.0767   11.436   4.7032   10.236   4.6515 1.199271 6.614825 
1 1 1    2   18   42 o   12.060   3.5691   0.0397   1.2099   2.4545   2.0214  -3.5604   3.0136   14.332   5.3111   9.7876   4.7692 4.544462 7.138129 
1 1 1    2   19    0 o  290.472   2.9758  850.116   10.985  866.905   17.480  821.722   29.562  294.396   2.9687  286.549   5.1583 7.846802 5.951550 
1 1 1    2   19    1 o  365.937   6.1178  1340.53   44.774  1340.53   44.774  ?   ?   365.937   6.1178  ?   ?       ?      ? 
1 1 1    2   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    4 o  431.485   6.9793  1864.47   60.230  1864.47   60.230  ?   ?   431.485   6.9793  ?   ?       ?      ? 
1 1 1    2   19    5 o   60.442   1.2234   36.115   1.0287   47.287   2.3132   27.169   1.8524   68.763   1.6820   52.121   1.7770 16.64162 2.446844 
1 1 1    2   19    6 o  153.378   1.7873  237.021   3.8202  215.912   8.1807  255.513   7.1670  146.921   2.7841  159.835   2.2420 -12.91391 3.574573 
1 1 1    2   19    7 o  180.587   1.7800  326.269   4.5442  337.671   9.1085  314.917   9.0685  183.737   2.4787  177.437   2.5554 6.299896 3.560055 
1 1 1    2   19    8 f  189.136   1.8506  357.818   4.9398  357.479   9.5232  358.183   10.264  189.045   2.5188  189.227   2.7120 -0.1817169 3.701213 
1 1 1    2   19    9 o  295.899   2.6905  870.703   11.184  965.424   24.533  791.341   20.555  310.588   3.9494  281.211   3.6547 29.37695 5.380966 
1 1 1    2   19   10 o  163.774   2.3625  268.305   7.7384  268.305   7.7384  ?   ?   163.774   2.3625  ?   ?       ?      ? 
1 1 1    2   19   11 o   61.244   0.9320   37.617   0.8033   42.409   1.6220   32.916   1.5913   65.119   1.2454   57.369   1.3869 7.749584 1.864014 
1 1 1    2   19   12 o   67.153   0.9969   44.846   0.9416   51.901   2.0367   38.781   1.7510   72.037   1.4137   62.269   1.4060 9.767490 1.993830 
1 1 1    2   19   13 o  208.946   1.9878  436.698   5.8536  432.258   11.136  441.618   12.340  207.834   2.6791  210.057   2.9373 -2.223145 3.975593 
1 1 1    2   19   14 o   73.529   1.0320   53.907   1.0676   62.893   2.2702   45.929   2.0152   79.296   1.4315   67.763   1.4870 11.53313 2.064029 
1 1 1    2   19   15 o  242.422   2.2904  586.132   7.8233  641.470   16.764  537.710   14.669  253.101   3.3117  231.742   3.1649 21.35869 4.580820 
1 1 1    2   19   16 o  149.072   1.5164  222.244   3.1954  230.888   6.5464  214.001   6.2423  151.902   2.1548  146.242   2.1342 5.659485 3.032860 
1 1 1    2   19   17 o  209.907   2.0566  438.707   6.0540  409.079   11.068  474.476   13.363  202.143   2.7378  217.671   3.0696 -15.52733 4.113117 
1 1 1    2   19   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19   19 o  149.841   1.5103  223.005   3.1750  201.213   5.7907  249.455   7.0287  141.803   2.0418  157.880   2.2260 -16.07692 3.020600 
1 1 1    2   19   20 o   24.062   2.2910   6.1501   0.6897   2.8723   1.2841   9.9533   1.4899   16.592   3.9260   31.532   2.3625 -14.94058 4.582007 
1 1 1    2   19   21 o  230.656   2.9794  532.992   13.744  532.992   13.744  ?   ?   230.656   2.9794  ?   ?       ?      ? 
1 1 1    2   19   22 o  165.185   1.8649  273.199   4.3369  270.729   8.1992  275.973   9.2068  164.409   2.4935  165.962   2.7738 -1.553543 3.729803 
1 1 1    2   19   23 o   42.943   1.6347   18.354   0.9871   16.229   1.8248   20.859   2.1504   40.253   2.2666   45.632   2.3563 -5.378529 3.269467 
1 1 1    2   19   24 o   48.537   1.1969   22.973   0.7990   19.043   1.3548   28.622   1.9476   43.615   1.5531   53.460   1.8216 -9.844563 2.393800 
1 1 1    2   19   25 o  145.829   2.4763   0.0000   0.0000  ?   ?   213.369   7.2223  ?   ?   145.829   2.4763      ?      ? 
1 1 1    2   19   26 o   42.216   1.2997   17.228   0.7461   13.947   1.2319   22.269   1.8924   37.310   1.6509   47.123   2.0079 -9.813293 2.599424 
1 1 1    2   19   27 f   76.912   1.2682   59.305   1.3765   59.111   2.6511   59.514   2.8631   76.789   1.7263   77.035   1.8583 -0.2458038 2.536397 
1 1 1    2   19   28 o   85.562   1.2822   73.609   1.5466   79.079   3.0597   68.017   3.1273   88.797   1.7229   82.327   1.8993 6.470467 2.564309 
1 1 1    2   19   29 o   42.324   1.6075   17.996   0.9580   17.603   1.8063   18.441   2.0398   41.844   2.1584   42.805   2.3827 -0.9604530 3.214954 
1 1 1    2   19   30 o   65.274   1.2738   42.437   1.1637   38.566   2.1012   47.241   2.6081   61.982   1.6950   68.566   1.9019 -6.584038 2.547624 
1 1 1    2   19   31 o   23.616   2.2835   5.9580   0.6964   7.2284   1.2718   4.4206   1.5391   26.767   2.3757   20.464   3.9005 6.303165 4.567051 
1 1 1    2   19   32 o   53.054   1.5624   28.277   1.1612   26.720   2.1197   30.164   2.5682   51.479   2.0588   54.628   2.3506 -3.148895 3.124720 
1 1 1    2   19   33 o   93.938   1.6446   89.360   2.1843   87.546   4.2916   91.241   4.4483   92.976   2.3079   94.899   2.3437 -1.923508 3.289253 
1 1 1    2   19   34 o   40.712   1.7650   16.865   1.0117   14.564   1.9538   19.335   2.0982   37.808   2.5838   43.616   2.4053 -5.808392 3.530082 
1 1 1    2   19   35 o   30.810   2.0612   9.4510   0.8428   8.2913   1.3548   11.360   2.2303   28.530   2.3742   33.090   3.3700 -4.559551 4.122405 
1 1 1    2   19   36 o   46.413   1.6325   22.149   1.0589   24.487   2.0367   19.618   2.2057   49.073   2.0752   43.752   2.5207 5.320896 3.265004 
1 1 1    2   19   37 o   14.881   3.1877   2.3791   0.8064   3.4898   1.3855   0.8325   1.9292   17.723   4.0030   12.039   4.9620 5.683558 6.375335 
1 1 1    2   19   38 o   11.319   3.5205  -0.3854   1.1230   0.8509   1.8125  -2.3992   2.9522   11.766   4.8226   10.872   5.1301 0.8939323 7.041008 
1 1 1    2   19   39 o   13.472   3.2334   0.8930   1.0116   3.5297   1.5852  -3.7571   2.7955   17.417   4.5144   9.5275   4.6305 7.889632 6.466898 
1 1 1    2   19   40 o   36.761   2.0170   14.259   1.0279   14.549   2.3286   14.030   1.8401   36.871   3.1578   36.652   2.5103 0.2185631 4.033974 
1 1 1    2   19   41 o   24.224   2.9288   6.6509   0.9630   6.0027   1.7019   7.4957   2.2180   23.303   3.6516   25.145   4.5800 -1.841549 5.857535 
1 1 1    2   19   42 o   17.220   4.3378   3.9402   1.3373   4.3530   1.8893   2.9399   4.5773   18.490   4.9921   15.950   7.0955 2.539727 8.675672 
1 1 1    2   20    0 o  533.933   8.8682   0.0000   0.0000  ?   ?   2857.57   94.700  ?   ?   533.933   8.8682      ?      ? 
1 1 1    2   20    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   20    2 o  228.683   4.3947   0.0000   0.0000  ?   ?   523.272   20.100  ?   ?   228.683   4.3947      ?      ? 
1 1 1    2   20    3 f  371.423   3.7560  1357.07   16.962  1306.67   25.519  1456.99   50.584  361.406   3.5305  381.439   6.6306 -20.03241 7.511970 
1 1 1    2   20    4 o  484.080   4.8205  2361.98   31.991  2456.17   56.746  2240.27   73.335  495.324   5.7282  472.837   7.7548 22.48737 9.640964 
1 1 1    2   20    5 o  361.803   3.1198  1309.87   15.962  1335.51   32.176  1284.64   31.675  365.317   4.4039  358.290   4.4203 7.026337 6.239672 
1 1 1    2   20    6 o  235.099   2.2055  552.933   7.3328  551.657   14.638  554.213   14.693  234.827   3.1168  235.370   3.1213 -0.5432434 4.411008 
1 1 1    2   20    7 o  430.179   3.7064  1850.33   22.516  1942.53   46.977  1765.45   43.241  440.447   5.3329  419.911   5.1489 20.53598 7.412858 
1 1 1    2   20    8 o  206.305   1.9830  418.940   5.6310  376.728   9.6645  477.871   13.492  194.063   2.4900  218.547   3.0868 -24.48422 3.965937 
1 1 1    2   20    9 o  108.198   1.2879  116.791   1.9656  105.621   3.7417  129.153   4.1411  102.762   1.8206  113.634   1.8221 -10.87211 2.575746 
1 1 1    2   20   10 o   94.264   1.1471   88.675   1.5255   93.994   3.2225   83.893   2.8969   96.942   1.6621   91.586   1.5815 5.355957 2.294292 
1 1 1    2   20   11 o  108.484   1.1719  117.253   1.7826  123.768   3.9168  111.812   3.2717  111.238   1.7606  105.731   1.5472 5.506401 2.343777 
1 1 1    2   20   12 o  153.840   1.6289  236.787   3.5434  242.378   7.1301  231.263   7.0441  155.645   2.2905  152.034   2.3166 3.611389 3.257774 
1 1 1    2   20   13 o   29.511   1.3317   9.6935   0.4711   12.826   0.8141   5.3914   1.1182   35.810   1.1367   23.212   2.4087 12.59844 2.663424 
1 1 1    2   20   14 o  157.470   1.5749  242.634   3.4047  210.340   5.7754  289.013   8.2944  144.996   1.9916  169.943   2.4403 -24.94675 3.149852 
1 1 1    2   20   15 o  104.643   1.2658  107.665   1.8351   93.711   3.1857  126.625   4.3284   96.787   1.6457  112.500   1.9238 -15.71273 2.531638 
1 1 1    2   20   16 o  140.456   1.5345  197.322   3.0467  205.646   6.2300  189.355   5.9627  143.354   2.1729  137.559   2.1673 5.794998 3.069054 
1 1 1    2   20   17 o  133.398   3.1561  178.213   8.4203  178.213   8.4203  ?   ?   133.398   3.1561  ?   ?       ?      ? 
1 1 1    2   20   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   20   19 o  138.487   1.5346  190.301   2.9607  176.062   5.2746  208.521   6.7492  132.642   1.9883  144.333   2.3381 -11.69061 3.069179 
1 1 1    2   20   20 o  143.389   1.6179  205.802   3.2578  205.673   6.0979  205.950   6.9949  143.350   2.1269  143.427   2.4385 -0.7653809E-01 3.235759 
1 1 1    2   20   21 o  187.197   1.9357  350.025   5.1104  377.155   10.841  325.831   9.6676  194.033   2.7936  180.361   2.6801 13.67197 3.871321 
1 1 1    2   20   22 o   58.816   1.2756   34.445   1.0523   32.281   1.9261   37.051   2.3194   56.793   1.6958   60.839   1.9062 -4.045746 2.551275 
1 1 1    2   20   23 o   60.468   1.5470   36.597   1.8708   36.597   1.8708  ?   ?    60.468   1.5470  ?   ?       ?      ? 
1 1 1    2   20   24 o  111.058   1.5078  122.301   2.3140  113.418   4.0335  134.255   5.4282  106.404   1.8954  115.712   2.3456 -9.307999 3.015669 
1 1 1    2   20   25 o   32.077   1.7772   10.435   0.7637   10.915   1.3056   9.7597   1.8401   32.998   1.9783   31.157   2.9530 1.840763 3.554408 
1 1 1    2   20   26 o   21.877   2.4053   5.0302   0.6781   5.6003   1.1766   4.2547   1.6005   23.611   2.4916   20.144   4.1150 3.467196 4.810519 
1 1 1    2   20   27 o   11.714   3.1606   0.8136   0.7255   1.4531   1.1090  -0.3963   2.0982   12.179   3.9701   11.249   4.9188 0.9301910 6.321113 
1 1 1    2   20   28 o   89.372   1.3597   80.365   1.7093   83.497   3.2747   76.944   3.5758   91.220   1.7950   87.524   2.0428 3.696640 2.719340 
1 1 1    2   20   29 f   56.563   1.3056   32.672   1.0148   37.171   1.8862   27.433   2.1965   60.883   1.5490   52.242   2.1022 8.640850 2.611270 
1 1 1    2   20   30 o   42.034   1.5920   17.839   0.9423   19.916   1.8985   15.793   1.8708   44.483   2.1339   39.584   2.3631 4.899548 3.184036 
1 1 1    2   20   31 o   86.466   1.4499   75.133   1.7675   84.458   3.7171   66.678   3.3700   91.577   2.0295   81.356   2.0711 10.22054 2.899741 
1 1 1    2   20   32 o   34.401   1.6743   11.634   0.7852   9.8335   1.3087   14.334   1.9630   31.213   2.0964   37.589   2.6112 -6.375923 3.348558 
1 1 1    2   20   33 o   30.052   1.8824   9.2057   0.7977   10.205   1.6251   8.2422   1.5667   31.675   2.5653   28.429   2.7555 3.245823 3.764785 
1 1 1    2   20   34 o   19.305   2.8033   4.1847   0.7019   4.9859   1.1674   2.9768   1.7603   22.103   2.6408   16.507   4.9458 5.595600 5.606685 
1 1 1    2   20   35 o   46.840   1.5334   22.311   1.0138   21.799   2.0828   22.797   1.9753   46.287   2.2499   47.393   2.0840 -1.105911 3.066738 
1 1 1    2   20   36 o   23.125   3.2233   5.9037   1.0309   4.1779   1.9354   7.8705   2.2057   19.114   5.0042   27.137   4.0640 -8.023455 6.446518 
1 1 1    2   20   37 o   13.734   3.4028   1.9601   0.8141   1.6404   1.5145   2.3316   1.7603   12.825   4.6150   14.643   5.0018 -1.818134 6.805628 
1 1 1    2   20   38 o   11.135   3.4666  -0.2736   1.0550   0.8079   1.6128  -2.3194   3.0505   11.207   4.5640   11.064   5.2191 0.1429214 6.933218 
1 1 1    2   20   39 f   27.452   2.1199   7.9796   0.8169   8.2176   1.5483   7.7138   1.7295   27.996   2.7652   26.907   3.2139 1.088995 4.239704 
1 1 1    2   20   40 o   20.863   3.7780   5.2604   1.0798   4.6080   1.8063   6.2300   2.6849   19.730   4.6486   21.995   5.9568 -2.265425 7.555995 
1 1 1    2   20   41 o   13.646   3.6355   1.9272   1.0097   0.7987   2.1811   2.9000   1.8801   11.935   5.1132   15.358   5.1693 -3.423523 7.270926 
1 1 1    2   21    0 o   63.660   1.1665   41.402   1.0003   46.043   1.7695   35.368   2.3009   67.853   1.3039   59.467   1.9346 8.386032 2.333008 
1 1 1    2   21    1 o  287.452   2.8482  818.000   10.208  796.689   15.729  857.404   29.083  282.218   2.7866  292.686   4.9682 -10.46805 5.696362 
1 1 1    2   21    2 o  392.151   3.9465  1503.98   18.756  1429.96   28.050  1653.34   56.605  378.052   3.7099  406.250   6.9667 -28.19827 7.892928 
1 1 1    2   21    3 o  499.360   4.7113  2540.31   30.626  2688.19   50.679  2314.47   77.402  518.237   4.8895  480.484   8.0546 37.75308 9.422533 
1 1 1    2   21    4 o   83.112   1.4388   69.129   1.5394   69.255   2.4668   68.920   4.0950   83.216   1.4822   83.008   2.4666 0.2081833 2.877688 
1 1 1    2   21    5 o  406.024   3.9070  1645.38   20.091  1630.52   31.571  1671.39   55.256  403.654   3.9106  408.394   6.7650 -4.740051 7.814016 
1 1 1    2   21    6 o  350.096   3.0659  1226.68   15.177  1263.40   30.726  1190.85   29.989  355.273   4.3243  344.920   4.3472 10.35257 6.131708 
1 1 1    2   21    7 o  111.511   1.2660  124.389   1.9958  125.924   3.9537  122.825   4.0305  112.206   1.7618  110.816   1.8185 1.390236 2.531987 
1 1 1    2   21    8 o  121.410   1.2444  147.060   2.1268  140.900   3.9844  154.113   4.5619  118.691   1.6785  124.130   1.8376 -5.438232 2.488752 
1 1 1    2   21    9 o  311.718   2.7790  970.602   12.226  910.214   23.301  1037.26   25.722  301.545   3.8636  321.891   3.9954 -20.34644 5.557966 
1 1 1    2   21   10 o  182.800   1.7462  333.732   4.5029  320.197   8.5617  348.749   9.4986  178.900   2.3929  186.700   2.5438 -7.800232 3.492389 
1 1 1    2   21   11 o   94.973   1.1147   89.535   1.4808   82.431   2.6726   98.362   3.3208   90.782   1.4720   99.164   1.6744 -8.382370 2.229450 
1 1 1    2   21   12 o  133.061   1.4432  176.601   2.7067  165.688   5.0964  188.962   5.7723  128.692   1.9801  137.430   2.1001 -8.737808 2.886365 
1 1 1    2   21   13 o   86.267   1.0869   74.332   1.3236   71.350   2.5313   77.599   2.7740   84.458   1.4986   88.077   1.5748 -3.619339 2.173846 
1 1 1    2   21   14 o  255.132   2.4788  649.458   8.8807  616.482   16.389  688.459   19.384  248.113   3.3027  262.150   3.6972 -14.03700 4.957541 
1 1 1    2   21   15 o  101.586   1.2966  103.188   1.8603  111.762   3.8246   95.069   3.6219  105.693   1.8093   97.479   1.8578 8.213638 2.593250 
1 1 1    2   21   16 o  247.608   2.3856  613.648   8.3473  639.055   17.219  589.741   16.202  252.574   3.4086  242.642   3.3386 9.932327 4.771261 
1 1 1    2   21   17 o  119.233   1.6653  138.273   2.6980  118.650   4.4759  168.051   6.7922  108.894   2.0552  129.572   2.6210 -20.67757 3.330677 
1 1 1    2   21   18 o  110.165   1.3765  121.129   2.1379  136.258   4.5066  107.474   4.0673  116.694   1.9310  103.636   1.9623 13.05721 2.753046 
1 1 1    2   21   19 o  119.656   1.4212  143.286   2.4042  143.425   4.7432  143.143   4.8753  119.716   1.9810  119.595   2.0382 0.1205902 2.842316 
1 1 1    2   21   20 o  107.446   1.3697  115.471   2.0792  123.654   4.2670  107.695   4.0550  111.157   1.9194  103.735   1.9545 7.422256 2.739357 
1 1 1    2   21   21 o  112.870   1.4268  127.495   2.2764  133.758   4.6356  121.451   4.4728  115.594   2.0051  110.147   2.0304 5.447350 2.853608 
1 1 1    2   21   22 o   31.313   1.6728   9.5927   0.7011   8.6722   1.1459   11.044   1.8063   29.431   1.9467   33.194   2.7209 -3.762569 3.345559 
1 1 1    2   21   23 f  162.146   1.8317  262.728   4.1726  249.532   7.7199  278.249   9.0808  157.758   2.4468  166.535   2.7264 -8.777435 3.663327 
1 1 1    2   21   24 o   12.363   3.0725   1.3248   0.6277   1.1766   1.0076   1.5698   1.6650   11.205   3.7843   13.520   4.8415 -2.314782 6.145019 
1 1 1    2   21   25 o   54.188   1.2690   29.308   0.9598   28.164   1.7357   30.723   2.1473   53.020   1.6368   55.356   1.9396 -2.335548 2.537915 
1 1 1    2   21   26 o   30.315   1.9563   9.4937   0.8067   11.505   1.5237   7.2315   1.7142   33.850   2.2507   26.781   3.2003 7.068275 3.912513 
1 1 1    2   21   27 o  135.908   1.6705  185.582   3.2091  193.014   6.5802  178.508   6.2638  138.559   2.3745  133.257   2.3503 5.301163 3.340976 
1 1 1    2   21   28 o   55.354   1.4288   30.783   1.1131   30.788   2.1074   30.778   2.3593   55.373   1.9029   55.336   2.1318 0.3715134E-01 2.857555 
1 1 1    2   21   29 o   50.936   1.5550   26.228   1.1054   27.571   2.0613   24.674   2.3839   52.380   1.9677   49.492   2.4084 2.888248 3.109956 
1 1 1    2   21   30 o   22.835   2.5604   6.6656   0.7243   11.087   1.3087   1.1858   1.6220   33.201   1.9709   12.469   4.7264 20.73206 5.120881 
1 1 1    2   21   31 o   53.074   1.4267   28.452   1.0644   29.614   2.0337   27.175   2.2333   54.242   1.8746   51.906   2.1513 2.335255 2.853492 
1 1 1    2   21   32 o   54.835   1.5864   30.376   1.2278   29.325   2.3501   31.525   2.5713   53.860   2.1816   55.809   2.3036 -1.948830 3.172735 
1 1 1    2   21   33 o   24.946   2.6379   6.3300   0.9130   5.0657   1.5882   8.0394   2.1473   22.112   3.5913   27.780   3.8649 -5.667828 5.275824 
1 1 1    2   21   34 f   25.732   2.1276   6.7642   0.7649   6.3099   1.3793   7.3298   1.7172   24.820   2.7786   26.643   3.2227 -1.822224 4.255196 
1 1 1    2   21   35 o   72.910   1.5580   53.959   1.5906   52.436   2.9184   55.784   3.4959   71.877   2.0301   73.942   2.3640 -2.065674 3.116047 
1 1 1    2   21   36 o   55.252   1.5761   31.469   1.2141   35.469   2.3409   27.160   2.5221   59.055   1.9819   51.449   2.4511 7.606308 3.152112 
1 1 1    2   21   37 o   18.039   3.4149   3.6779   0.8875   4.7923   1.9968   2.7863   1.5974   20.378   4.9431   15.701   4.7130 4.676826 6.829803 
1 1 1    2   21   38 o   16.894   3.4803   3.3240   0.9680   4.7831   1.7818   1.5882   2.1197   20.382   4.4918   13.405   5.3172 6.977617 6.960520 
1 1 1    2   21   39 o   41.040   1.9125   17.687   1.1084   19.117   2.2671   16.318   2.1688   42.699   2.6548   39.381   2.7536 3.318123 3.824942 
1 1 1    2   21   40 o   11.216   3.4247   0.0562   0.8728  -1.2288   1.3117   2.6112   2.6081   7.2554   3.4225   15.177   5.9331 -7.921266 6.849454 
1 1 1    2   21   41 o   18.746   3.4017   4.3233   0.9047   4.4636   1.9046   4.1963   1.7234   18.929   4.9682   18.564   4.6479 0.3650665 6.803395 
1 1 1    2   22    0 o  122.271   1.7030  142.934   2.3075  133.322   3.2410  166.696   8.0118  115.460   1.4035  129.083   3.1033 -13.62291 3.405960 
1 1 1    2   22    1 o   90.119   1.4040   81.814   1.6806   84.170   2.8201   78.339   4.1595   91.739   1.5370   88.498   2.3500 3.240898 2.808044 
1 1 1    2   22    2 o  231.075   2.5258  527.381   7.7908  500.051   12.829  569.647   19.839  223.575   2.8690  238.575   4.1578 -15.00072 5.051571 
1 1 1    2   22    3 o   30.358   1.5210   9.3115   0.6315   9.8918   1.1244   8.5678   1.4408   31.449   1.7876   29.266   2.4615 2.182383 3.042089 
1 1 1    2   22    4 o   42.848   1.1587   16.552   0.5920   13.228   0.8448   24.336   1.9784   36.369   1.1614   49.327   2.0054 -12.95763 2.317417 
1 1 1    2   22    5 o  330.726   3.3493  1107.95   14.062  1144.28   22.456  1047.10   37.617  338.168   3.3203  323.285   5.8179 14.88297 6.698661 
1 1 1    2   22    6 o  177.707   1.7270  315.864   4.3393  325.036   8.7859  306.914   8.5739  180.256   2.4371  175.158   2.4475 5.097214 3.453907 
1 1 1    2   22    7 o   53.729   0.9914   28.696   0.7389   38.256   1.6343   20.807   1.3486   61.848   1.3212   45.611   1.4784 16.23654 1.982738 
1 1 1    2   22    8 o  317.885   2.8429  1009.75   12.756  955.063   24.349  1069.93   26.791  308.870   3.9416  326.901   4.0977 -18.03152 5.685702 
1 1 1    2   22    9 o   87.579   1.1818   76.834   1.4599   83.780   2.9368   69.968   2.9030   91.521   1.6044   83.636   1.7355 7.885056 2.363528 
1 1 1    2   22   10 o  144.749   1.5352  209.527   3.1404  205.403   6.1163  213.879   6.4543  143.287   2.1343  146.211   2.2072 -2.924088 3.070325 
1 1 1    2   22   11 o  318.671   2.8681  1016.15   12.890  989.960   24.536  1045.13   27.156  314.372   3.9024  322.970   4.2042 -8.597626 5.736177 
1 1 1    2   22   12 o  226.070   2.1096  508.631   6.6818  475.001   12.168  549.586   14.819  217.845   2.7929  234.294   3.1625 -16.44925 4.219211 
1 1 1    2   22   13 o  152.535   1.5985  232.500   3.4399  224.978   6.5556  240.805   7.2376  149.946   2.1860  155.124   2.3328 -5.177963 3.196996 
1 1 1    2   22   14 o  136.183   1.4743  185.303   2.8294  180.185   5.3545  191.038   5.9996  134.195   1.9950  138.171   2.1711 -3.975357 2.948525 
1 1 1    2   22   15 o  123.640   1.4727  153.300   2.5647  160.493   4.9674  145.622   5.3023  126.649   1.9611  120.630   2.1977 6.019333 2.945498 
1 1 1    2   22   16 o   83.314   1.9100   69.449   3.1826   69.449   3.1826  ?   ?    83.314   1.9100  ?   ?       ?      ? 
1 1 1    2   22   17 o  109.253   1.8263  119.424   3.9905  119.424   3.9905  ?   ?   109.253   1.8263  ?   ?       ?      ? 
1 1 1    2   22   18 o   34.360   1.2034   11.938   0.5759   14.119   1.1397   9.7106   1.1643   37.567   1.5169   31.152   1.8687 6.415361 2.406891 
1 1 1    2   22   19 o  104.586   1.9166  109.461   4.0090  109.461   4.0090  ?   ?   104.586   1.9166  ?   ?       ?      ? 
1 1 1    2   22   20 f   23.886   1.9460   5.7055   0.6562   5.2685   1.2595   6.1809   1.3701   22.933   2.7461   24.839   2.7580 -1.906292 3.891977 
1 1 1    2   22   21 o   92.994   1.7475   86.554   3.2502   86.554   3.2502  ?   ?    92.994   1.7475  ?   ?       ?      ? 
1 1 1    2   22   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22   23 o  134.432   1.5959  180.455   3.0083  171.915   5.5204  190.682   6.6109  130.973   2.1075  137.892   2.3971 -6.919266 3.191808 
1 1 1    2   22   24 o  103.510   1.4198  107.038   2.0626  102.430   3.8031  112.500   4.5066  101.099   1.8809  105.920   2.1274 -4.821373 2.839623 
1 1 1    2   22   25 o   49.558   1.3253   24.253   0.9054   21.894   1.5606   27.513   2.1565   46.744   1.6693   52.372   2.0589 -5.628101 2.650565 
1 1 1    2   22   26 f   73.661   1.2208   54.390   1.2705   58.144   2.5928   50.783   2.4914   76.155   1.7023   71.167   1.7504 4.988533 2.441649 
1 1 1    2   22   27 o   27.532   1.8864   7.4809   0.7210   5.9167   1.2595   9.5754   1.6865   24.240   2.5980   30.825   2.7356 -6.585360 3.772743 
1 1 1    2   22   28 o   31.705   1.7935   9.6001   0.7665   6.6601   1.2442   14.319   1.9968   25.721   2.4186   37.689   2.6491 -11.96758 3.587060 
1 1 1    2   22   29 o   23.540   2.1560   5.5569   0.6920   5.2623   1.1796   5.9750   1.6742   22.835   2.5830   24.245   3.4527 -1.410316 4.311986 
1 1 1    2   22   30 o   29.660   2.0693   8.9202   0.8677   8.9794   1.7172   8.8596   1.7541   29.765   2.8846   29.555   2.9676 0.2107239 4.138548 
1 1 1    2   22   31 o   49.145   1.6033   24.562   1.0996   26.462   2.0736   22.416   2.3409   51.233   2.0237   47.057   2.4873 4.175972 3.206530 
1 1 1    2   22   32 o   19.707   3.1316   4.0783   0.7820   3.9383   1.2042   4.3377   2.2303   19.623   3.0685   19.791   5.4600 -0.1687241 6.263150 
1 1 1    2   22   33 o   34.374   1.8137   12.331   0.8499   15.074   1.6251   9.3235   1.7818   38.584   2.1059   30.164   2.9535 8.420086 3.627383 
1 1 1    2   22   34 o   48.348   1.7674   23.631   1.1979   19.903   2.1811   28.173   2.6573   44.170   2.4690   52.526   2.5295 -8.355434 3.534715 
1 1 1    2   22   35 o   17.158   3.6273   3.2916   0.9286   3.1949   1.6005   3.4253   2.2118   16.895   4.6097   17.422   5.6018 -0.5276127 7.254675 
1 1 1    2   22   36 o   41.012   1.8883   17.306   1.0856   14.018   2.0337   21.071   2.3286   36.802   2.7630   45.222   2.5746 -8.419518 3.776595 
1 1 1    2   22   37 f   12.730   3.4669   0.8667   0.9638   2.2211   1.4162  -2.0183   3.0167   14.161   4.4753   11.300   5.2960 2.861177 6.933708 
1 1 1    2   22   38 o   11.316   3.3061   0.4457   0.9236  -0.9339   2.0152   1.6128   1.7050   9.7812   4.4907   12.851   4.8532 -3.069381 6.612125 
1 1 1    2   22   39 o   10.027   3.2240  -0.5023   0.9775  -0.3379   1.6896  -0.7281   2.3194   9.4806   4.2614   10.574   4.8392 -1.093540 6.448061 
1 1 1    2   22   40 o   21.333   3.2940   5.4259   1.0095   8.0578   2.1842   3.1642   1.8770   26.686   4.0924   15.980   5.1627 10.70629 6.587940 
1 1 1    2   22   41 o   13.760   3.7871   1.8685   1.0347   0.5315   1.7111   3.9137   2.6173   10.578   4.5304   16.941   6.0698 -6.362895 7.574132 
1 1 1    2   23    0 o  461.063   4.3784  2115.95   25.422  2078.73   39.632  2182.55   70.905  455.692   4.3485  466.434   7.6007 -10.74176 8.756756 
1 1 1    2   23    1 o  381.435   3.7179  1451.61   17.889  1436.99   27.995  1477.50   49.554  378.932   3.6939  383.937   6.4535 -5.004608 7.435882 
1 1 1    2   23    2 o   61.409   1.1379   37.662   0.8315   37.555   1.2442   37.878   2.5068   61.280   1.0151   61.538   2.0368 -0.2571526 2.275719 
1 1 1    2   23    3 o  140.401   1.6652  193.663   2.7610  187.060   4.0704  207.587   8.5832  136.761   1.4881  144.042   2.9794 -7.280411 3.330380 
1 1 1    2   23    4 o  315.504   3.2323  1003.65   12.846  1022.27   20.266  971.430   35.085  319.631   3.1702  311.377   5.6339 8.254150 6.464596 
1 1 1    2   23    5 o   80.186   1.3239   63.054   1.3983   58.712   2.2518   70.168   3.6895   76.618   1.4695   83.753   2.2026 -7.134521 2.647783 
1 1 1    2   23    6 o  165.190   1.9228  274.242   4.0444  277.715   6.4328  268.361   10.893  166.626   1.9303  163.754   3.3261 2.872101 3.845661 
1 1 1    2   23    7 o   91.510   1.0983   83.676   1.4171   82.010   2.6972   85.521   2.9860   90.552   1.4893   92.468   1.6146 -1.916794 2.196589 
1 1 1    2   23    8 o  167.362   1.6563  280.256   3.9197  278.004   7.8920  282.479   7.7875  166.693   2.3672  168.031   2.3173 -1.338287 3.312634 
1 1 1    2   23    9 o  220.079   2.0629  484.374   6.4152  513.503   13.210  456.871   12.472  226.507   2.9159  213.652   2.9188 12.85527 4.125811 
1 1 1    2   23   10 o  147.475   1.4979  217.264   3.1188  227.936   6.5280  207.501   5.9720  150.936   2.1625  144.014   2.0734 6.921677 2.995892 
1 1 1    2   23   11 o  153.288   1.5655  234.918   3.3701  232.326   6.2884  237.911   7.2622  152.384   2.0633  154.193   2.3549 -1.808884 3.130968 
1 1 1    2   23   12 o  367.177   3.2605  1352.34   16.920  1376.57   33.393  1327.46   34.299  370.534   4.5060  363.819   4.7137 6.715302 6.520990 
1 1 1    2   23   13 o  122.792   1.8651  150.854   4.5803  150.854   4.5803  ?   ?   122.792   1.8651  ?   ?       ?      ? 
1 1 1    2   23   14 o   87.883   1.2059   76.828   1.4876   71.141   2.7279   83.647   3.2717   84.329   1.6174   91.437   1.7890 -7.108223 2.411796 
1 1 1    2   23   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23   17 o   43.172   1.2216   18.621   0.7273   18.444   1.2841   18.853   1.6773   42.938   1.4953   43.405   1.9321 -0.4672050 2.443161 
1 1 1    2   23   18 o   97.509   1.3450   95.235   1.8516  102.420   3.7263   88.139   3.6803  101.170   1.8416   93.847   1.9608 7.322472 2.690012 
1 1 1    2   23   19 o  147.965   1.6641  218.938   3.4773  228.157   7.2438  210.426   6.6877  150.954   2.3993  144.976   2.3065 5.977493 3.328173 
1 1 1    2   23   20 o  109.905   1.8504  120.901   4.0673  120.901   4.0673  ?   ?   109.905   1.8504  ?   ?       ?      ? 
1 1 1    2   23   21 o   62.159   1.6103   38.205   1.3877   34.526   2.4269   43.119   3.2410   58.718   2.0666   65.599   2.4703 -6.881371 3.220687 
1 1 1    2   23   22 o  102.684   1.8653  105.606   3.8308  105.606   3.8308  ?   ?   102.684   1.8653  ?   ?       ?      ? 
1 1 1    2   23   23 o  160.679   2.4682  259.025   7.9319  259.025   7.9319  ?   ?   160.679   2.4682  ?   ?       ?      ? 
1 1 1    2   23   24 f  137.784   1.6298  190.042   3.1680  176.410   6.0119  205.228   6.6970  132.582   2.2672  142.985   2.3418 -10.40285 3.259534 
1 1 1    2   23   25 o   68.484   1.2863   47.047   1.2445   47.960   2.4422   46.098   2.5375   69.167   1.7655   67.801   1.8713 1.366089 2.572641 
1 1 1    2   23   26 o   41.856   1.3990   17.584   0.8274   17.606   1.6957   17.563   1.6159   41.878   2.0246   41.835   1.9313 0.4395294E-01 2.797998 
1 1 1    2   23   27 o   31.690   1.9665   10.873   0.7928   15.443   1.5237   5.9167   1.6527   39.214   1.9428   24.166   3.4196 15.04848 3.932912 
1 1 1    2   23   28 o   50.467   1.5074   25.563   1.0690   21.329   2.0275   30.284   2.2610   46.047   2.2016   54.888   2.0596 -8.841545 3.014815 
1 1 1    2   23   29 f   72.443   1.4238   52.824   1.4460   53.219   2.6941   52.365   3.1212   72.770   1.8511   72.117   2.1639 0.6520767 2.847694 
1 1 1    2   23   30 o   13.045   3.1122   1.5598   0.7212   2.3347   1.3363   0.6513   1.5667   14.852   4.2702   11.238   4.5286 3.614434 6.224368 
1 1 1    2   23   31 o   59.227   1.4414   35.386   1.1883   35.267   2.1535   35.534   2.6511   59.170   1.8197   59.284   2.2360 -0.1142960 2.882866 
1 1 1    2   23   32 o   24.006   2.8342   6.0451   0.9318   4.7985   1.7111   7.5356   2.0459   21.080   4.2076   26.933   3.7983 -5.852758 5.668374 
1 1 1    2   23   33 o   14.556   3.8286   1.8743   1.0557   2.3040   1.8125   1.2749   2.5283   14.952   5.0755   14.160   5.7335 0.7918816 7.657269 
1 1 1    2   23   34 o   17.471   3.2848   3.4064   0.8092   3.7325   1.3271   2.8969   2.0736   18.595   3.6998   16.348   5.4288 2.246973 6.569668 
1 1 1    2   23   35 o   53.022   1.4665   28.586   1.0980   27.583   2.1105   29.672   2.2886   52.075   2.0264   53.968   2.1204 -1.892708 2.932936 
1 1 1    2   23   36 f   35.343   2.2430   13.096   1.1193   12.024   2.1934   14.214   2.2856   33.828   3.2420   36.857   3.1006 -3.028301 4.485981 
1 1 1    2   23   37 o   19.152   3.4211   4.2042   0.9228   3.1642   1.6435   5.5357   2.1043   16.530   4.7301   21.775   4.9438 -5.244284 6.842161 
1 1 1    2   23   38 f   14.203   3.5249   2.0420   0.9121   0.7619   1.6497   3.6250   2.0398   11.120   4.5866   17.287   5.3537 -6.167775 7.049716 
1 1 1    2   23   39 f   29.433   2.5075   9.3013   0.9891   8.8351   1.6497   9.9994   2.4699   28.933   2.8508   29.932   4.1258 -0.9993877 5.014911 
1 1 1    2   23   40 o   24.101   2.8211   6.5633   0.9195   4.6172   1.6804   8.9149   2.0306   19.748   4.3707   28.453   3.5683 -8.704779 5.642292 
1 1 1    2   24    0 o   17.154   2.1524   4.0305   0.4535   6.0457   0.6881   0.1352   1.3302   24.586   1.3994   9.7213   4.0710 14.86511 4.304830 
1 1 1    2   24    1 o  261.458   2.8629  690.041   9.1961  703.386   14.202  665.524   26.090  265.153   2.6781  257.764   5.0609 7.389038 5.725817 
1 1 1    2   24    2 o   62.933   1.2061   40.263   1.0228   43.561   1.7879   35.853   2.3900   65.997   1.3545   59.870   1.9960 6.126980 2.412228 
1 1 1    2   24    3 o  133.239   1.5919  180.234   2.7371  188.737   4.4667  166.776   7.0687  137.369   1.6258  129.108   2.7375 8.260864 3.183878 
1 1 1    2   24    4 o  234.388   2.4610  553.286   7.3607  563.189   11.753  536.690   19.695  237.263   2.4769  231.513   4.2534 5.749725 4.922064 
1 1 1    2   24    5 o  263.154   2.7727  691.284   9.1090  686.177   14.134  700.541   25.620  261.875   2.6987  264.433   4.8444 -2.558472 5.545372 
1 1 1    2   24    6 o  203.036   2.3339  414.431   5.9498  419.128   9.3358  406.177   16.404  204.680   2.2806  201.392   4.0728 3.287506 4.667819 
1 1 1    2   24    7 o  115.614   1.2448  133.043   2.0225  144.230   4.4145  123.583   3.7325  120.076   1.8382  111.153   1.6790 8.923302 2.489570 
1 1 1    2   24    8 o  163.673   1.6202  267.100   3.7347  250.150   6.9888  286.553   8.0210  158.120   2.2100  169.227   2.3699 -11.10793 3.240419 
1 1 1    2   24    9 o  109.441   1.1842  119.864   1.8312  122.345   3.6065  117.304   3.7202  110.593   1.6305  108.289   1.7177 2.304222 2.368375 
1 1 1    2   24   10 o  171.645   1.7152  294.157   4.1214  286.839   7.5571  302.936   9.0655  169.312   2.2317  173.979   2.6053 -4.666977 3.430497 
1 1 1    2   24   11 o  200.683   2.7225  403.129   10.927  403.129   10.927  ?   ?   200.683   2.7225  ?   ?       ?      ? 
1 1 1    2   24   12 o  128.617   1.4533  165.647   2.6404  174.582   5.2777  156.703   5.2838  132.092   1.9977  125.142   2.1111 6.950592 2.906519 
1 1 1    2   24   13 o   98.701   1.3794   97.324   1.9058   95.674   3.5021   99.293   4.1810   97.790   1.7906   99.613   2.0986 -1.823273 2.758715 
1 1 1    2   24   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   24   15 o  202.238   4.0504  409.977   16.383  409.977   16.383  ?   ?   202.238   4.0504  ?   ?       ?      ? 
1 1 1    2   24   16 o   30.071   1.4911   9.0000   0.6004   8.7921   1.0015   9.3112   1.4991   29.644   1.6892   30.498   2.4577 -0.8542881 2.982229 
1 1 1    2   24   17 o   35.857   1.3625   12.541   0.6741   10.205   1.1520   15.836   1.6251   31.936   1.8036   39.779   2.0426 -7.843225 2.724971 
1 1 1    2   24   18 o   40.955   1.3608   16.707   0.7620   16.269   1.3148   17.311   1.8125   40.324   1.6303   41.586   2.1792 -1.261520 2.721560 
1 1 1    2   24   19 o   76.375   1.2634   57.689   1.3446   51.554   2.3839   65.627   3.0843   71.776   1.6606   80.974   1.9045 -9.197243 2.526811 
1 1 1    2   24   20 o   22.379   2.7018   5.2650   0.8044   6.3805   1.5084   3.9905   1.7234   25.226   2.9897   19.532   4.5011 5.694029 5.403554 
1 1 1    2   24   21 f  140.335   3.3525  197.834   9.4095  197.834   9.4095  ?   ?   140.335   3.3525  ?   ?       ?      ? 
1 1 1    2   24   22 o   23.256   2.0323   5.5556   0.6465   7.0379   1.2749   4.0305   1.3117   26.490   2.4063   20.022   3.2758 6.468592 4.064605 
1 1 1    2   24   23 o  178.059   1.9856  316.839   4.9660  292.347   9.1330  346.027   10.884  170.599   2.6768  185.518   2.9334 -14.91951 3.971150 
1 1 1    2   24   24 o   44.573   1.4390   20.001   0.9023   22.125   1.7910   17.845   1.8186   46.974   1.9063   42.172   2.1562 4.802376 2.878083 
1 1 1    2   24   25 o   27.350   1.6446   7.4251   0.6274   6.5679   1.1151   8.5279   1.4346   25.575   2.1802   29.125   2.4629 -3.550367 3.289201 
1 1 1    2   24   26 o   52.698   1.2791   28.276   0.9303   31.986   1.7418   24.023   1.9968   56.487   1.5418   48.909   2.0414 7.578274 2.558182 
1 1 1    2   24   27 o   46.119   1.5104   21.675   0.9407   23.203   1.6435   19.630   2.1995   48.089   1.7088   44.149   2.4910 3.939621 3.020816 
1 1 1    2   24   28 o   29.626   1.8938   8.2237   0.7416   5.5327   1.1612   12.979   2.0521   23.424   2.4787   35.827   2.8639 -12.40339 3.787566 
1 1 1    2   24   29 o   16.824   3.0348   3.0372   0.7965   4.5373   1.1735  -0.1321   2.4791   21.173   2.7712   12.475   5.4000 8.698097 6.069551 
1 1 1    2   24   30 o   46.479   1.6056   21.156   1.0173   17.652   1.6927   26.435   2.5498   41.849   2.0224   51.108   2.4945 -9.259335 3.211279 
1 1 1    2   24   31 o   46.700   1.6283   22.072   1.0111   22.039   1.6835   22.121   2.5313   46.768   1.7998   46.632   2.7142 0.1358643 3.256686 
1 1 1    2   24   32 o   14.246   3.2668   1.9986   0.8115   2.9952   1.4838   0.7956   1.7910   16.563   4.4026   11.929   4.8276 4.633478 6.533619 
1 1 1    2   24   33 o   30.741   1.9147   9.6880   0.8292   10.049   1.6036   9.3020   1.7172   31.373   2.5557   30.109   2.8517 1.263340 3.829306 
1 1 1    2   24   34 o   72.093   1.4793   52.782   1.5074   50.627   2.9399   55.050   3.0935   70.589   2.0824   73.597   2.1016 -3.008629 2.958606 
1 1 1    2   24   35 o   12.352   3.5992   0.7572   1.0092  -0.0369   1.8033   1.7664   2.2917   10.472   4.5698   14.231   5.5620 -3.759151 7.198472 
1 1 1    2   24   36 o   14.810   3.5186   1.8649   0.9607   3.2410   1.3148  -1.8678   3.5666   17.086   3.9275   12.534   5.8392 4.552135 7.037199 
1 1 1    2   24   37 o   15.543   3.5517   2.6142   0.9735   0.9554   1.9139   4.3315   1.9814   12.027   4.9471   19.059   5.0974 -7.031833 7.103311 
1 1 1    2   24   38 o   11.546   3.3909   0.4704   0.9859   1.7725   1.7910  -1.1244   2.1934   13.146   4.9714   9.9465   4.6127 3.199831 6.781780 
1 1 1    2   24   39 o   12.987   3.5644   1.6752   0.9354   1.6005   1.9845   1.7418   1.7695   12.983   5.1465   12.990   4.9330 -0.7384300E-02 7.128853 
1 1 1    2   24   40 o   10.683   3.3889  -0.3050   1.0220   0.7404   1.4961  -2.5590   3.2256   10.551   4.3612   10.815   5.1884 -0.2648115 6.777893 
1 1 1    2   25    0 o   23.927   1.6888   5.0832   0.4809   3.9076   0.6820   7.8950   1.6312   19.765   1.7252   28.089   2.9037 -8.323454 3.377554 
1 1 1    2   25    1 o   60.329   1.0759   36.072   0.7731   35.423   1.1520   37.395   2.3501   59.515   0.9678   61.143   1.9218 -1.627579 2.151738 
1 1 1    2   25    2 o  236.294   2.4300  555.195   7.3136  544.929   11.520  573.044   20.029  233.378   2.4681  239.210   4.1866 -5.831558 4.859931 
1 1 1    2   25    3 o   55.284   1.1228   29.326   0.7402   26.966   1.0844   34.400   2.3316   51.926   1.0442   58.642   1.9880 -6.715294 2.245586 
1 1 1    2   25    4 o   94.738   1.3304   90.753   1.5675   93.186   2.4515   86.440   4.3469   96.526   1.2698   92.949   2.3383 3.576263 2.660860 
1 1 1    2   25    5 o   92.808   1.2590   84.658   1.4455   81.190   2.2026   91.281   4.2056   90.099   1.2223   95.518   2.2015 -5.419357 2.518035 
1 1 1    2   25    6 o  106.841   1.4970  104.279   1.7766   90.169   2.4576  141.088   6.4113   94.949   1.2942  118.734   2.6998 -23.78491 2.993999 
1 1 1    2   25    7 o  111.678   1.5273  122.620   2.0709  118.051   3.1119  131.709   6.1901  108.639   1.4322  114.717   2.6980 -6.078918 3.054558 
1 1 1    2   25    8 f  116.178   1.3476  135.128   2.2108  138.556   4.3284  131.549   4.5189  117.687   1.8390  114.669   1.9704 3.017868 2.695250 
1 1 1    2   25    9 o  157.776   1.5828  249.394   3.5240  258.635   6.8905  239.720   7.2131  160.775   2.1429  154.777   2.3302 5.998535 3.165694 
1 1 1    2   25   10 o   50.802   1.0595   25.798   0.7599   25.286   1.4623   26.352   1.5821   50.278   1.4542   51.326   1.5412 -1.047958 2.118969 
1 1 1    2   25   11 o  189.988   1.9720  361.195   5.2801  358.078   10.049  364.646   11.127  189.134   2.6564  190.841   2.9152 -1.707062 3.943989 
1 1 1    2   25   12 o   15.875   1.9802   2.5089   0.4200   2.1842   0.7096   2.9798   1.0291   14.773   2.4019   16.977   3.1491 -2.204252 3.960484 
1 1 1    2   25   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   25   14 o  266.337   3.6650  710.728   19.523  710.728   19.523  ?   ?   266.337   3.6650  ?   ?       ?      ? 
1 1 1    2   25   15 o   21.914   1.9520   4.7580   0.5992   4.0612   1.0844   5.6187   1.3394   20.140   2.6922   23.688   2.8272 -3.547709 3.903961 
1 1 1    2   25   16 o   44.206   1.2158   19.105   0.7426   15.864   1.2749   23.627   1.7787   39.820   1.6008   48.592   1.8302 -8.772259 2.431525 
1 1 1    2   25   17 o  168.981   1.9051  286.001   4.5494  287.656   8.9242  284.280   9.2805  169.486   2.6327  168.477   2.7542 1.008667 3.810123 
1 1 1    2   25   18 o   30.229   1.5147   9.4281   0.6166   12.884   1.2472   6.0488   1.2196   35.881   1.7380   24.576   2.4812 11.30512 3.029379 
1 1 1    2   25   19 o   62.069   1.2574   38.384   1.0977   44.790   2.3562   32.797   2.0552   66.896   1.7611   57.242   1.7952 9.653500 2.514779 
1 1 1    2   25   20 o   95.906   1.8658   92.095   3.5789   92.095   3.5789  ?   ?    95.906   1.8658  ?   ?       ?      ? 
1 1 1    2   25   21 o   66.402   1.1754   43.697   1.0933   37.958   1.9753   50.811   2.4484   61.572   1.6041   71.232   1.7186 -9.659580 2.350873 
1 1 1    2   25   22 o   91.945   1.3815   84.708   1.7752   84.591   3.2594   84.849   3.8984   91.892   1.7735   91.997   2.1187 -0.1054230 2.763024 
1 1 1    2   25   23 o   98.670   1.5327   98.335   2.1119  106.171   3.9936   89.540   4.4820  102.902   1.9405   94.437   2.3730 8.465134 3.065405 
1 1 1    2   25   24 o  107.932   1.4200  116.714   2.1617  113.135   4.1134  120.677   4.5558  106.203   1.9366  109.660   2.0772 -3.457535 2.839928 
1 1 1    2   25   25 o   85.420   1.4380   73.217   1.7360   71.599   3.3823   74.923   3.5666   84.456   2.0024   86.384   2.0644 -1.927856 2.875981 
1 1 1    2   25   26 o   39.954   1.4937   15.987   0.8042   15.732   1.3578   16.358   1.9722   39.598   1.7145   40.310   2.4463 -0.7122002 2.987319 
1 1 1    2   25   27 o   54.049   1.5377   29.174   1.1622   27.061   2.0982   31.798   2.6051   51.891   2.0217   56.206   2.3174 -4.314907 3.075338 
1 1 1    2   25   28 o   26.152   2.0994   6.8797   0.7685   8.5217   1.6804   5.4958   1.4162   29.016   2.8956   23.287   3.0407 5.728556 4.198862 
1 1 1    2   25   29 o   68.229   1.4074   47.022   1.3485   49.266   2.5713   44.547   2.8355   69.981   1.8371   66.476   2.1327 3.504257 2.814840 
1 1 1    2   25   30 o   48.761   1.5996   24.040   1.1018   25.777   2.2395   22.358   2.1688   50.505   2.2171   47.017   2.3065 3.488869 3.199244 
1 1 1    2   25   31 o   29.682   2.1585   9.1130   0.8916   10.875   1.7756   7.3359   1.7910   32.666   2.7179   26.698   3.3541 5.967432 4.317047 
1 1 1    2   25   32 o   9.3707   2.9663  -0.4062   0.7415  -0.5100   1.1950  -0.2365   1.9538   7.9560   3.5796   10.785   4.7310 -2.829234 5.932626 
1 1 1    2   25   33 o   38.563   1.8924   15.601   0.9740   17.483   1.7111   13.114   2.2610   41.515   2.0608   35.611   3.1745 5.903633 3.784797 
1 1 1    2   25   34 f   36.161   2.2884   13.572   1.1434   13.188   2.0214   14.073   2.6327   35.747   2.8273   36.576   3.5990 -0.8288689 4.576730 
1 1 1    2   25   35 o   25.149   2.4868   6.8643   0.8355   7.8428   1.5636   5.7416   1.7940   27.488   2.8442   22.810   4.0800 4.678352 4.973531 
1 1 1    2   25   36 o   14.467   4.1451   1.7136   1.1942   1.3578   1.8371   2.3747   3.4130   12.695   4.9760   16.239   6.6306 -3.544142 8.290124 
1 1 1    2   25   37 o   47.416   2.1313   24.125   1.3829   27.765   2.5805   19.922   2.9798   51.728   2.4943   43.104   3.4566 8.624298 4.262561 
1 1 1    2   25   38 o   22.873   2.9791   6.1037   0.9214   8.3466   1.8678   3.9199   1.8186   27.788   3.3608   17.959   4.9198 9.828203 5.958179 
1 1 1    2   25   39 o   13.455   3.8450   1.7041   1.1439   2.1289   2.0705   1.1796   2.5559   13.898   5.3190   13.012   5.5537 0.8852644 7.689952 
1 1 1    2   25   40 o   26.207   3.2069   8.1394   1.1031   8.0333   1.8893   8.2882   2.6511   26.927   3.5082   25.488   5.3692 1.439095 6.413724 
1 1 1    2   26    0 o  357.193   3.4203  1290.17   15.749  1325.50   25.498  1233.10   41.189  363.847   3.5039  350.539   5.8751 13.30780 6.840649 
1 1 1    2   26    1 o  217.139   2.3911  457.126   6.2899  426.495   9.3573  519.939   19.188  206.463   2.2661  227.814   4.2113 -21.35117 4.782249 
1 1 1    2   26    2 o   79.087   1.2842   63.670   1.2581   66.410   1.9722   58.841   3.4744   81.486   1.2102   76.687   2.2653 4.799057 2.568299 
1 1 1    2   26    3 o  191.291   2.0578  367.554   5.0438  371.392   8.0671  361.150   13.458  192.670   2.0935  189.911   3.5433 2.758698 4.115581 
1 1 1    2   26    4 o   28.036   2.2213   10.622   0.5681   16.174   0.9615   2.6051   1.3885   40.214   1.1955   15.859   4.2788 24.35482 4.442638 
1 1 1    2   26    5 o  165.774   1.8990  273.404   3.9457  269.285   6.1286  280.848   11.078  164.067   1.8677  167.481   3.3071 -3.414627 3.798089 
1 1 1    2   26    6 o   80.101   1.2949   64.135   1.2731   64.014   1.9507   64.361   3.6649   80.002   1.2192   80.201   2.2848 -0.1990280 2.589743 
1 1 1    2   26    7 o  111.744   1.5931  127.422   2.2518  134.458   3.6127  115.777   5.9781  115.939   1.5580  107.549   2.7793 8.390053 3.186164 
1 1 1    2   26    8 o  268.956   2.8428  715.739   9.4384  694.612   14.408  755.865   27.365  263.427   2.7347  274.486   4.9848 -11.05917 5.685685 
1 1 1    2   26    9 o   47.646   0.9927   22.750   0.6648   23.418   1.2626   22.008   1.4039   48.386   1.3047   46.905   1.4965 1.481079 1.985408 
1 1 1    2   26   10 o   12.476   2.3882   1.5906   0.4163   1.5821   0.6881   1.6036   1.0537   12.326   2.8467   12.625   3.8354 -0.2995014 4.776408 
1 1 1    2   26   11 o  143.005   1.5465  203.070   3.0778  189.920   5.4774  219.937   7.0257  137.770   1.9879  148.240   2.3697 -10.46933 3.093066 
1 1 1    2   26   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   26   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   26   14 o  141.521   1.7436  200.517   3.4890  204.951   6.9734  196.076   6.9827  143.089   2.4367  139.954   2.4946 3.135757 3.487248 
1 1 1    2   26   15 o   26.205   2.5263   6.8751   1.3240   6.8751   1.3240  ?   ?    26.205   2.5263  ?   ?       ?      ? 
1 1 1    2   26   16 o   44.153   1.3144   19.548   0.8179   21.590   1.6466   17.532   1.6251   46.451   1.7724   41.855   1.9413 4.595112 2.628715 
1 1 1    2   26   17 o   36.732   1.4402   13.425   0.7256   12.961   1.2564   14.061   1.7172   35.988   1.7456   37.475   2.2912 -1.486282 2.880426 
1 1 1    2   26   18 o   36.041   1.4208   12.668   0.7073   9.9502   1.2134   16.466   1.6957   31.528   1.9244   40.554   2.0907 -9.025961 2.841552 
1 1 1    2   26   19 o  101.975   1.5957  103.261   2.2696   95.041   4.0550  113.710   5.1548   97.419   2.0812  106.532   2.4194 -9.112274 3.191384 
1 1 1    2   26   20 o  106.618   1.4959  113.773   2.2514  110.269   4.3162  117.593   4.7063  104.910   2.0571  108.326   2.1723 -3.416008 2.991730 
1 1 1    2   26   21 o   74.751   1.2163   56.140   1.2783   59.296   2.4607   52.728   2.6604   76.952   1.5988   72.550   1.8335 4.402229 2.432671 
1 1 1    2   26   22 o   10.329   3.0255   0.2740   0.7209   0.5161   1.3056  -0.0246   1.6097   10.336   4.1470   10.322   4.4065 0.1450157E-01 6.051041 
1 1 1    2   26   23 o   82.429   1.3114   67.715   1.5060   64.180   2.6972   72.183   3.4099   80.027   1.6852   84.831   2.0098 -4.804390 2.622838 
1 1 1    2   26   24 o   46.657   1.3517   21.672   0.8850   19.397   1.6159   24.429   1.9569   43.975   1.8373   49.338   1.9831 -5.363270 2.703368 
1 1 1    2   26   25 o   35.437   1.7459   12.736   0.8285   13.173   1.4100   12.113   2.0091   36.222   1.9464   34.651   2.8990 1.571220 3.491808 
1 1 1    2   26   26 o   57.310   1.4310   33.143   1.1428   34.575   2.1135   31.457   2.4883   58.692   1.8005   55.928   2.2246 2.763451 2.861917 
1 1 1    2   26   27 o   24.983   2.1595   6.3794   0.7459   6.8721   1.3701   5.7907   1.6374   26.092   2.6255   23.873   3.4293 2.219093 4.318997 
1 1 1    2   26   28 o   27.491   2.0547   7.8389   0.7712   6.0426   1.6282   9.4556   1.4653   24.369   3.3406   30.613   2.3934 -6.243477 4.109497 
1 1 1    2   26   29 o   70.255   1.5023   49.626   1.4855   47.026   2.7740   52.623   3.1979   68.306   2.0306   72.203   2.2145 -3.897118 3.004572 
1 1 1    2   26   30 o   35.262   1.7531   12.557   0.8192   12.346   1.3517   12.881   2.0797   34.986   1.9317   35.538   2.9261 -0.5519562 3.506235 
1 1 1    2   26   31 o   33.677   1.7272   11.625   0.7895   12.147   1.3793   10.927   1.8463   34.660   1.9898   32.693   2.8237 1.967453 3.454318 
1 1 1    2   26   32 o   12.702   3.1732   1.3810   0.7680   0.2550   1.6865   2.3224   1.4100   10.726   4.5421   14.677   4.4325 -3.950691 6.346426 
1 1 1    2   26   33 o   28.314   2.3449   8.3016   0.9355   9.3204   1.9968   7.4035   1.7603   29.936   3.3351   26.692   3.2973 3.243938 4.689864 
1 1 1    2   26   34 o   13.494   3.3697   1.2895   0.9308   2.7924   1.3947  -1.7265   2.7986   15.818   4.2974   11.169   5.1915 4.648876 6.739416 
1 1 1    2   26   35 o   16.840   3.7568   2.8794   1.1853   4.7708   1.8186  -0.6605   3.4038   20.510   4.5534   13.170   5.9766 7.340030 7.513529 
1 1 1    2   26   36 o   28.831   3.1788   9.2682   1.2326   6.3713   2.2364   12.826   2.7464   23.361   4.9390   34.302   4.0033 -10.94078 6.357634 
1 1 1    2   26   37 o   27.115   2.3370   7.8744   0.8911   9.0347   1.8278   6.7707   1.7388   29.156   3.1346   25.075   3.4671 4.081219 4.674050 
1 1 1    2   26   38 o   17.191   3.5826   3.5869   0.9476   2.8416   1.9200   4.3131   1.8708   15.459   5.2239   18.922   4.9043 -3.462750 7.165283 
1 1 1    2   26   39 o   26.310   3.5142   8.9099   1.1540   10.872   1.9261   5.9781   2.8785   31.833   3.0254   20.788   6.3440 11.04492 7.028471 
1 1 1    2   27    0 o   29.116   1.5735   7.8415   0.5893   6.0180   0.8940   11.369   1.7295   24.527   1.8224   33.706   2.5656 -9.178896 3.146981 
1 1 1    2   27    1 o  254.643   2.9820  652.553   10.190  665.029   17.292  634.653   24.809  257.715   3.3549  251.572   4.9309 6.143051 5.963990 
1 1 1    2   27    2 o  178.304   2.0391  318.347   4.5560  318.643   7.1117  317.820   12.678  178.465   1.9925  178.144   3.5584 0.3205566 4.078244 
1 1 1    2   27    3 o  196.860   2.1981  394.653   5.7019  420.661   9.6000  356.610   14.042  205.034   2.3411  188.687   3.7210 16.34698 4.396195 
1 1 1    2   27    4 o  104.140   1.5305  106.958   1.9299  103.704   2.9000  113.430   5.7692  101.823   1.4240  106.456   2.7097 -4.633438 3.061064 
1 1 1    2   27    5 o   32.615   1.3499   9.7415   0.5482   7.6861   0.8079   14.079   1.7050   27.720   1.4573   37.510   2.2727 -9.789593 2.699785 
1 1 1    2   27    6 o   88.844   1.3762   77.148   1.4838   73.338   2.2211   84.815   4.4698   85.628   1.2969   92.059   2.4276 -6.431374 2.752357 
1 1 1    2   27    7 o  147.359   1.9874  215.595   3.5745  211.673   5.4251  223.171   10.479  145.455   1.8649  149.264   3.5101 -3.808334 3.974740 
1 1 1    2   27    8 o   66.035   1.4658   44.593   1.3179   51.087   2.4115   36.766   2.9061   71.461   1.6873   60.610   2.3974 10.85106 2.931634 
1 1 1    2   27    9 o  147.242   1.6487  217.083   3.4287  232.415   6.9304  202.070   6.7860  152.393   2.2739  142.091   2.3879 10.30205 3.297375 
1 1 1    2   27   10 o  162.306   2.4454  263.670   7.9380  263.670   7.9380  ?   ?   162.306   2.4454  ?   ?       ?      ? 
1 1 1    2   27   11 o  113.254   2.7708  128.403   6.2761  128.403   6.2761  ?   ?   113.254   2.7708  ?   ?       ?      ? 
1 1 1    2   27   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   27   13 o   77.946   1.3403   60.722   1.4701   59.575   2.7648   62.024   3.1396   77.164   1.7915   78.728   1.9939 -1.564468 2.680541 
1 1 1    2   27   14 f   52.562   1.1028   27.958   0.8035   31.012   1.5053   24.462   1.7234   55.679   1.3518   49.445   1.7427 6.233387 2.205520 
1 1 1    2   27   15 o   95.705   1.4270   92.017   1.9211  100.854   3.7878   82.922   3.8984  100.391   1.8865   91.020   2.1415 9.370140 2.853926 
1 1 1    2   27   16 o  173.402   1.9628  301.065   4.7965  298.291   9.1238  304.140   10.113  172.574   2.6435  174.230   2.9022 -1.655457 3.925637 
1 1 1    2   27   17 o   96.568   1.4766   93.420   2.0129   95.149   3.9168   91.592   4.1411   97.492   2.0088   95.643   2.1648 1.848183 2.953260 
1 1 1    2   27   18 o   73.591   1.8555   54.215   2.7310   54.215   2.7310  ?   ?    73.591   1.8555  ?   ?       ?      ? 
1 1 1    2   27   19 o   76.887   1.4867   59.829   1.5418   62.801   2.6665   55.754   3.6557   79.200   1.6834   74.574   2.4510 4.625771 2.973460 
1 1 1    2   27   20 o   84.708   1.2721   71.948   1.5081   72.791   2.7955   70.960   3.2747   85.259   1.6394   84.157   1.9456 1.102509 2.544234 
1 1 1    2   27   21 o   53.345   1.3104   28.089   0.9697   24.834   1.6927   32.456   2.2702   49.789   1.6998   56.900   1.9949 -7.110638 2.620895 
1 1 1    2   27   22 o   12.427   3.0947   1.3468   0.6409   1.2104   1.0383   1.5667   1.6742   11.352   3.8416   13.503   4.8529 -2.150363 6.189400 
1 1 1    2   27   23 o   47.751   1.4205   22.927   0.9057   23.126   1.5206   22.634   2.2395   48.038   1.5827   47.463   2.3592 0.5749779 2.840913 
1 1 1    2   27   24 o   41.353   1.4621   17.282   0.8445   13.821   1.6558   20.883   1.7234   37.086   2.2324   45.619   1.8889 -8.532658 2.924284 
1 1 1    2   27   25 o   78.748   1.3830   62.235   1.5323   61.480   2.8846   63.090   3.2686   78.258   1.8430   79.237   2.0625 -0.9794083 2.765998 
1 1 1    2   27   26 o   33.219   1.7601   10.883   0.7515   10.196   1.1796   12.088   2.0705   31.863   1.8511   34.575   2.9942 -2.712208 3.520242 
1 1 1    2   27   27 f   74.180   1.3326   55.422   1.3710   56.300   2.4760   54.331   3.0720   74.884   1.6532   73.475   2.0905 1.408791 2.665218 
1 1 1    2   27   28 o   32.463   1.8845   10.942   0.8161   12.279   1.4316   9.1699   1.8985   34.911   2.0503   30.016   3.1625 4.894846 3.768960 
1 1 1    2   27   29 o   28.599   2.2364   8.0742   0.8400   7.1240   1.3332   9.6922   2.2702   26.512   2.5144   30.686   3.6991 -4.173952 4.472789 
1 1 1    2   27   30 o   70.261   1.5867   50.338   1.5481   53.437   2.8570   46.673   3.3792   72.742   1.9638   67.780   2.4928 4.962456 3.173375 
1 1 1    2   27   31 o   43.920   1.8717   19.530   1.1179   18.755   1.9046   20.632   2.7064   43.004   2.2145   44.837   3.0181 -1.833530 3.743361 
1 1 1    2   27   32 o   14.349   3.7282   1.8962   0.9795   1.3486   1.7265   2.6143   2.2641   12.745   4.8630   15.954   5.6524 -3.209881 7.456417 
1 1 1    2   27   33 o   22.569   3.3849   5.6973   1.0492   6.1655   1.9016   5.1210   2.3409   24.109   3.9437   21.029   5.5025 3.079447 6.769795 
1 1 1    2   27   34 o   54.800   1.8157   30.482   1.3707   27.571   2.3624   34.505   3.2655   51.900   2.2759   57.699   2.8298 -5.798656 3.631447 
1 1 1    2   27   35 o   14.481   3.3474   1.8309   0.9596   3.9997   1.8002  -0.6451   2.0552   18.641   4.8007   10.321   4.6663 8.319056 6.694805 
1 1 1    2   27   36 o   13.014   3.0719   1.0873   0.7932  -1.0506   1.3855   3.9506   1.8555   7.7803   3.6304   18.247   4.9565 -10.46692 6.143828 
1 1 1    2   27   37 o   16.842   3.4907   3.4063   1.0092   4.8753   1.6650   1.1459   2.5620   20.556   4.1952   13.128   5.5804 7.428255 6.981383 
1 1 1    2   27   38 o   20.663   3.7162   5.3670   1.0940   5.8798   2.0398   4.7739   2.3593   22.136   4.7447   19.191   5.7210 2.945002 7.432492 
1 1 1    2   27   39 o   10.466   3.1172   0.5154   0.8033  -0.0983   1.6128   1.1244   1.6005   9.4966   4.2190   11.435   4.5900 -1.938601 6.234457 
1 1 1    2   28    0 o  201.917   2.3801  403.331   5.9022  392.174   8.9764  424.750   17.234  197.969   2.2671  205.865   4.1857 -7.895767 4.760272 
1 1 1    2   28    1 o  168.272   1.9483  286.300   4.2384  295.511   6.8936  271.598   11.004  171.860   2.0056  164.685   3.3409 7.175293 3.896657 
1 1 1    2   28    2 o  347.113   3.4528  1206.30   15.315  1199.70   24.306  1217.54   41.401  346.090   3.5115  348.136   5.9461 -2.045868 6.905578 
1 1 1    2   28    3 o  102.584   1.4456  102.445   1.8367   95.920   2.7832  115.105   5.4006   97.926   1.4211  107.242   2.5179 -9.316216 2.891283 
1 1 1    2   28    4 o  271.957   2.8851  731.322   9.8725  705.939   15.299  777.507   27.835  265.546   2.8806  278.368   4.9997 -12.82162 5.770204 
1 1 1    2   28    5 o   78.291   1.3346   60.682   1.3297   58.921   2.0859   63.778   3.6680   76.750   1.3589   79.832   2.2973 -3.081535 2.669122 
1 1 1    2   28    6 o  107.161   1.5414  115.372   2.1625  116.969   3.5451  112.874   5.5450  108.132   1.6392  106.190   2.6109 1.941200 3.082810 
1 1 1    2   28    7 o  145.401   1.9216  209.794   3.5139  205.050   5.4620  218.351   9.8519  143.157   1.9077  147.645   3.3364 -4.487961 3.843252 
1 1 1    2   28    8 o   7.5141   2.4245  -0.9536   0.5642  -0.0307   0.8479  -2.7894   1.6865   7.4963   3.1991   7.5319   3.6439 -0.3551483E-01 4.848912 
1 1 1    2   28    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   28   10 o   45.495   1.8881   20.624   1.2055   19.443   2.2149   22.035   2.6450   44.074   2.5127   46.916   2.8189 -2.841412 3.776210 
1 1 1    2   28   11 o   75.430   2.2176   56.939   3.3454   56.939   3.3454  ?   ?    75.430   2.2176  ?   ?       ?      ? 
1 1 1    2   28   12 o   83.560   1.4000   69.567   1.6453   81.276   3.5267   59.326   3.0843   90.123   1.9566   76.996   2.0029 13.12630 2.799950 
1 1 1    2   28   13 o  190.932   2.1515  364.512   5.7992  395.729   12.119  335.868   11.121  198.755   3.0487  183.108   3.0366 15.64740 4.303009 
1 1 1    2   28   14 o   76.725   1.3398   58.907   1.4527   62.272   2.9491   55.640   2.8631   78.885   1.8692   74.565   1.9199 4.320580 2.679548 
1 1 1    2   28   15 o   54.091   1.3126   29.483   0.9910   31.832   1.8708   26.837   2.1074   56.402   1.6585   51.780   2.0349 4.622181 2.625176 
1 1 1    2   28   16 o   47.990   1.1881   23.296   0.7809   24.895   1.3978   21.271   1.7695   49.882   1.4011   46.097   1.9193 3.784920 2.376249 
1 1 1    2   28   17 o   66.990   1.4333   44.526   1.3185   42.111   2.2764   47.849   3.1334   64.862   1.7548   69.119   2.2667 -4.256416 2.866559 
1 1 1    2   28   18 o   11.149   4.6943   0.1382   1.7848   0.1382   1.7848  ?   ?    11.149   4.6943  ?   ?       ?      ? 
1 1 1    2   28   19 o   65.166   1.3159   41.988   1.1969   36.468   2.1289   49.078   2.7341   60.342   1.7640   69.990   1.9532 -9.647823 2.631869 
1 1 1    2   28   20 f   44.029   1.3183   19.490   0.8110   20.198   1.5084   18.665   1.7541   44.906   1.6795   43.152   2.0325 1.753975 2.636575 
1 1 1    2   28   21 o   47.393   1.2450   22.710   0.8237   25.485   1.5882   19.719   1.7111   50.439   1.5744   44.348   1.9292 6.090881 2.490087 
1 1 1    2   28   22 o   28.518   1.7735   7.7367   0.6776   5.8214   1.0844   10.927   1.8063   24.078   2.2518   32.957   2.7405 -8.878057 3.546968 
1 1 1    2   28   23 o   64.731   1.3484   41.910   1.1988   41.100   2.0920   42.996   2.8078   64.030   1.6336   65.431   2.1456 -1.401169 2.696738 
1 1 1    2   28   24 o   98.979   1.3655   97.617   1.8809   91.346   3.3485  105.655   4.2916   95.414   1.7547  102.543   2.0926 -7.128960 2.730900 
1 1 1    2   28   25 o   32.973   1.7946   10.912   0.8251   8.3098   1.5299   13.959   1.7910   28.709   2.6645   37.237   2.4048 -8.528580 3.589221 
1 1 1    2   28   26 o  116.548   1.5016  136.676   2.4687  136.397   4.7401  136.980   5.1517  116.453   2.0352  116.643   2.2083 -0.1895752 3.003120 
1 1 1    2   28   27 o   61.800   1.4432   38.780   1.2365   41.761   2.2856   35.267   2.6941   64.460   1.7729   59.140   2.2778 5.320320 2.886396 
1 1 1    2   28   28 o   46.811   1.6528   22.000   1.0588   21.178   1.8248   23.135   2.5221   45.844   1.9902   47.778   2.6394 -1.933395 3.305645 
1 1 1    2   28   29 o   23.041   2.6441   5.3794   0.7721   4.7831   1.2196   6.4082   2.1043   21.671   2.8139   24.410   4.4774 -2.739363 5.288175 
1 1 1    2   28   30 o   92.088   1.4238   85.797   1.8527   87.315   3.6465   84.228   3.7663   92.943   1.9617   91.233   2.0641 1.710091 2.847570 
1 1 1    2   28   31 o   34.130   2.0397   11.955   0.9827   13.004   1.9999   10.942   1.9323   35.625   2.8068   32.636   2.9604 2.989353 4.079482 
1 1 1    2   28   32 f   10.564   2.8476  -0.4423   0.7822  -3.3792   1.6620   2.1688   1.4776   6.8777   3.3873   14.249   4.5783 -7.371654 5.695172 
1 1 1    2   28   33 o   48.635   1.6490   24.055   1.1202   22.625   2.0214   25.832   2.5129   47.108   2.1455   50.163   2.5048 -3.054188 3.297990 
1 1 1    2   28   34 o   21.482   3.2748   5.2443   0.9653   5.5050   1.9507   4.9889   1.9108   22.051   4.5762   20.912   4.6856 1.139441 6.549524 
1 1 1    2   28   35 o   11.516   3.6903  -0.5613   1.2510  -0.0215   2.0613  -1.3947   3.1826   11.007   4.8437   12.025   5.5688 -1.017731 7.380544 
1 1 1    2   28   36 o   17.174   3.7194   3.3621   0.9207   2.5068   1.4531   4.8415   2.5129   14.753   4.5084   19.595   5.9170 -4.841955 7.438872 
1 1 1    2   28   37 o   29.133   2.8474   9.3201   1.1574   7.3329   2.0828   11.806   2.6051   25.658   4.0589   32.608   3.9945 -6.950441 5.694770 
1 1 1    2   28   38 o   23.116   3.1122   6.4356   0.9799   9.1146   1.9692   3.7816   1.9507   28.893   3.4076   17.340   5.2088 11.55358 6.224444 
1 1 1    2   28   39 o   24.886   3.6098   7.7573   1.2251   6.6140   2.3009   9.0593   2.6204   22.817   5.1622   26.956   5.0473 -4.139523 7.219643 
1 1 1    2   29    0 o   46.966   1.1972   22.587   0.7049   23.995   1.1244   20.220   1.8893   48.981   1.1478   44.952   2.1014 4.028015 2.394429 
1 1 1    2   29    1 o  137.698   1.7143  189.913   3.0068  190.332   4.7677  189.198   8.1408  137.932   1.7283  137.464   2.9611 0.4677429 3.428549 
1 1 1    2   29    2 o  137.074   1.8008  185.260   3.0385  178.907   4.6203  197.462   8.8750  133.727   1.7275  140.421   3.1602 -6.693085 3.601500 
1 1 1    2   29    3 o  158.453   1.9795  250.020   3.9027  246.764   6.0273  256.002   11.071  157.045   1.9190  159.861   3.4628 -2.815765 3.959002 
1 1 1    2   29    4 o   83.664   1.3574   72.100   1.4775   79.700   2.4883   60.991   3.6372   89.262   1.3938   78.066   2.3296 11.19636 2.714745 
1 1 1    2   29    5 o  231.159   2.6023  533.894   7.5954  529.797   11.907  541.111   20.976  230.057   2.5879  232.261   4.5155 -2.204025 5.204511 
1 1 1    2   29    6 o  169.467   2.0394  289.342   4.5394  295.803   7.4926  279.410   11.517  171.928   2.1790  167.007   3.4480 4.921280 4.078854 
1 1 1    2   29    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   29    8 o   58.239   2.3200   32.435   1.5256   30.063   2.1627   38.117   5.1794   54.814   1.9727   61.663   4.1998 -6.848446 4.640016 
1 1 1    2   29    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   29   10 o  141.590   2.1088  197.092   3.4432  190.793   5.0012  211.016   11.053  138.090   1.8109  145.090   3.8090 -6.999420 4.217578 
1 1 1    2   29   11 o  163.879   1.8622  268.558   4.2626  265.181   7.7844  272.646   9.4218  162.760   2.3914  164.998   2.8551 -2.238617 3.724316 
1 1 1    2   29   12 o   91.366   1.3658   83.588   1.7632   86.575   3.4990   80.554   3.5543   93.014   1.8809   89.718   1.9808 3.296066 2.731554 
1 1 1    2   29   13 o   72.057   1.2316   52.228   1.2449   59.987   2.4945   44.498   2.4852   77.431   1.6108   66.683   1.8635 10.74757 2.463147 
1 1 1    2   29   14 o  116.557   1.5419  135.970   2.5326  135.306   4.8230  136.704   5.3330  116.264   2.0742  116.851   2.2820 -0.5868378 3.083765 
1 1 1    2   29   15 o  149.262   1.8700  223.528   3.9386  234.225   7.7414  212.450   8.0179  152.914   2.5313  145.610   2.7532 7.303726 3.740019 
1 1 1    2   29   16 o   91.318   1.4651   82.882   1.8789   73.614   3.4437   94.009   4.1349   85.746   2.0081   96.891   2.1338 -11.14502 2.930106 
1 1 1    2   29   17 o   90.775   2.5737   82.615   4.6725   82.615   4.6725  ?   ?    90.775   2.5737  ?   ?       ?      ? 
1 1 1    2   29   18 o  116.093   1.6083  135.300   2.6349  141.465   5.1763  128.907   5.3668  118.803   2.1785  113.383   2.3667 5.419212 3.216684 
1 1 1    2   29   19 o   33.805   1.4696   11.493   0.6917   11.839   1.2687   11.078   1.5206   34.376   1.8454   33.235   2.2877 1.141254 2.939232 
1 1 1    2   29   20 o   11.033   2.9389   0.8042   0.6078   0.3011   1.0138   1.5575   1.5176   8.8851   3.6184   13.181   4.6319 -4.296114 5.877748 
1 1 1    2   29   21 o   38.105   1.4791   14.847   0.7582   16.272   1.3302   12.958   1.7633   40.297   1.6505   35.914   2.4549 4.383148 2.958178 
1 1 1    2   29   22 o   40.543   1.4409   16.558   0.8006   16.921   1.4100   16.082   1.8524   41.080   1.7162   40.006   2.3152 1.074177 2.881895 
1 1 1    2   29   23 o   51.810   1.4119   26.965   1.0240   27.089   1.8954   26.819   2.2272   51.958   1.8240   51.662   2.1555 0.2950745 2.823708 
1 1 1    2   29   24 o   30.002   1.7156   8.7080   0.7020   6.1962   1.1704   12.472   1.7541   24.813   2.3585   35.191   2.4922 -10.37802 3.431265 
1 1 1    2   29   25 o   80.211   1.4025   64.720   1.5740   65.268   2.9123   64.076   3.4253   80.616   1.8063   79.806   2.1460 0.8095779 2.804970 
1 1 1    2   29   26 o   68.866   1.4130   47.577   1.3672   45.757   2.5375   49.702   2.9645   67.466   1.8806   70.266   2.1095 -2.799995 2.826021 
1 1 1    2   29   27 o   12.716   3.3939   0.9909   0.8368   1.8586   1.2196  -0.9062   2.6665   13.405   4.1373   12.027   5.3811 1.377975 6.787726 
1 1 1    2   29   28 f   14.386   3.7908   1.7407   1.0081   1.2657   1.7388   2.3962   2.3992   12.775   4.8786   15.998   5.8035 -3.222997 7.581616 
1 1 1    2   29   29 o   21.179   2.7817   4.8461   0.7846   5.4559   1.4039   4.0735   1.7787   23.081   3.0413   19.278   4.6585 3.803259 5.563325 
1 1 1    2   29   30 o   31.703   1.8061   10.226   0.8046   10.021   1.5022   10.463   1.7326   31.397   2.3923   32.009   2.7064 -0.6126099 3.612165 
1 1 1    2   29   31 o   34.474   2.2515   12.170   1.0828   9.4034   1.9692   15.550   2.4054   30.132   3.2676   38.816   3.0984 -8.684198 4.503015 
1 1 1    2   29   32 o   16.358   3.7538   2.8644   0.9583   2.1627   1.6067   3.9014   2.3747   14.286   4.7786   18.430   5.7903 -4.144293 7.507519 
1 1 1    2   29   33 o   11.848   3.4462   0.8072   0.7922   0.3625   1.1704   1.7388   2.4515   9.3060   3.8528   14.390   5.7150 -5.083904 6.892403 
1 1 1    2   29   34 o   40.811   1.9732   17.262   1.1379   16.727   2.2088   17.830   2.3470   40.181   2.7485   41.440   2.8318 -1.259155 3.946312 
1 1 1    2   29   35 o   11.589   3.7038  -0.5019   1.2717   0.2765   2.1074  -1.6865   3.2072   11.425   4.9625   11.754   5.4996 -0.3287401 7.407559 
1 1 1    2   29   36 o   19.490   3.1252   4.4969   0.8449   5.2040   1.4746   3.5482   1.9784   21.976   3.3549   17.004   5.2737 4.972464 6.250401 
1 1 1    2   29   37 o   24.219   2.9061   6.5989   0.9704   5.7569   1.7940   7.5909   2.1135   22.390   4.1620   26.049   4.0569 -3.658754 5.812141 
1 1 1    2   29   38 o   26.651   3.3508   8.7419   1.1658   10.746   2.1350   6.3314   2.5682   31.344   3.4058   21.958   5.7717 9.385246 6.701676 
1 1 1    2   30    0 o  188.671   2.1134  366.442   5.2743  410.109   9.1177  306.518   12.512  202.434   2.2520  174.907   3.5768 27.52637 4.226727 
1 1 1    2   30    1 f  101.848   1.6651  107.479   2.2142  121.983   3.7908   87.110   5.3238  110.421   1.7165   93.275   2.8538 17.14615 3.330266 
1 1 1    2   30    2 o   54.400   1.5407   31.331   0.9672   34.680   1.4746   24.948   2.8109   58.883   1.2521   49.918   2.8155 8.964695 3.081371 
1 1 1    2   30    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   30    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   30    6 o  150.068   2.2615  222.681   4.0225  217.221   5.9627  234.000   12.362  147.342   2.0234  152.794   4.0452 -5.452805 4.523058 
1 1 1    2   30    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   30    8 o  190.175   2.4524  366.257   5.6906  375.088   8.7552  349.861   16.257  193.592   2.2613  186.759   4.3524 6.832581 4.904760 
1 1 1    2   30    9 o  163.954   2.1613  270.965   4.4301  275.346   6.9366  263.221   12.260  165.872   2.0909  162.036   3.7832 3.835480 4.322589 
1 1 1    2   30   10 o   17.679   2.8058   2.9917   0.5954   2.4515   0.8694   4.1656   1.8893   15.391   2.9297   19.968   4.7860 -4.576159 5.611519 
1 1 1    2   30   11 o  107.791   1.4789  116.395   2.2514  121.104   4.4483  111.569   4.5588  110.004   2.0219  105.578   2.1590 4.425369 2.957898 
1 1 1    2   30   12 o   65.991   1.2207   43.626   1.1272   44.191   2.0890   42.965   2.4484   66.459   1.5716   65.524   1.8683 0.9351501 2.441430 
1 1 1    2   30   13 o   66.566   1.1700   44.333   1.0990   48.922   2.2579   39.982   2.1412   69.922   1.6146   63.210   1.6937 6.712482 2.339989 
1 1 1    2   30   14 o   34.966   1.5635   12.091   0.7630   10.601   1.3578   14.002   1.7418   32.541   2.0863   37.392   2.3291 -4.851284 3.126936 
1 1 1    2   30   15 o   47.632   1.3447   22.202   0.8683   19.796   1.4438   25.832   2.1780   44.475   1.6232   50.790   2.1442 -6.314980 2.689311 
1 1 1    2   30   16 o   17.874   3.8814   3.3393   1.3486   3.3393   1.3486  ?   ?    17.874   3.8814  ?   ?       ?      ? 
1 1 1    2   30   17 o   55.225   1.1681   30.649   0.8988   31.715   1.6558   29.384   1.9661   56.287   1.4709   54.164   1.8149 2.123260 2.336114 
1 1 1    2   30   18 o   45.830   1.3194   21.059   0.8507   21.298   1.6128   20.791   1.8002   46.112   1.7488   45.549   1.9761 0.5625076 2.638806 
1 1 1    2   30   19 o   61.698   1.3265   38.166   1.1417   38.249   2.0859   38.065   2.5221   61.786   1.6880   61.609   2.0469 0.1769943 2.653089 
1 1 1    2   30   20 o  103.793   1.4640  107.633   2.1411  119.273   4.5834   97.428   4.0182  109.033   2.1019   98.553   2.0386 10.47968 2.928068 
1 1 1    2   30   21 o   20.375   2.4594   4.0617   0.6799   0.9523   1.1028   9.0593   1.7725   10.765   3.9318   29.985   2.9558 -19.21993 4.918872 
1 1 1    2   30   22 o   25.474   2.1153   6.3365   0.7351   5.1947   1.2227   8.0578   1.8432   22.711   2.6918   28.238   3.2637 -5.527084 4.230578 
1 1 1    2   30   23 o   74.700   1.3601   56.054   1.4361   57.735   2.8631   54.362   2.8815   75.830   1.8878   73.570   1.9584 2.259743 2.720127 
1 1 1    2   30   24 f   81.987   1.3766   67.533   1.5937   73.203   3.2532   62.088   3.1242   85.369   1.9054   78.606   1.9873 6.762787 2.753152 
1 1 1    2   30   25 o   29.379   2.2413   8.8953   0.8445   9.3389   1.3732   8.1869   2.1934   30.448   2.2549   28.309   3.8741 2.139568 4.482525 
1 1 1    2   30   26 o   67.526   1.4705   46.012   1.3973   47.490   2.6757   44.397   2.9245   68.693   1.9476   66.358   2.2036 2.334312 2.940911 
1 1 1    2   30   27 o   56.785   1.4832   31.942   1.1611   28.139   1.9937   37.245   2.7802   52.859   1.8859   60.710   2.2897 -7.851852 2.966362 
1 1 1    2   30   28 o   51.368   1.6212   26.755   1.1623   27.153   2.1381   26.281   2.5467   51.848   2.0619   50.888   2.5023 0.9599419 3.242350 
1 1 1    2   30   29 o   10.995   3.3352   0.0562   0.9159  -0.4024   1.6404   0.6359   2.0736   9.6584   4.2775   12.332   5.1183 -2.673869 6.670384 
1 1 1    2   30   30 o   45.576   1.6664   20.937   1.0208   20.063   1.7050   22.241   2.5436   44.535   1.9142   46.616   2.7282 -2.081165 3.332760 
1 1 1    2   30   31 f   24.175   3.0032   5.9214   0.9543   3.3055   1.5329   10.236   2.5283   17.263   4.4206   31.087   4.0664 -13.82358 6.006481 
1 1 1    2   30   32 f   17.650   3.7078   3.4392   0.9406   2.8078   1.5237   4.4575   2.4576   15.837   4.5619   19.463   5.8465 -3.626133 7.415666 
1 1 1    2   30   33 o   24.625   2.5718   6.4543   0.8938   5.9044   1.7633   7.0195   1.8125   23.515   3.7494   25.736   3.5213 -2.221165 5.143670 
1 1 1    2   30   34 o   14.422   3.8085   2.1014   1.0006   2.0398   1.6282   2.1995   2.5958   13.784   4.8021   15.060   5.9124 -1.275789 7.616910 
1 1 1    2   30   35 o   13.475   3.9039   1.4213   1.0668   1.5667   1.5636   1.1090   3.3577   12.551   4.6672   14.399   6.2593 -1.848042 7.807777 
1 1 1    2   30   36 o   25.999   3.6394   8.5891   1.2985   12.008   2.4484   4.7278   2.7648   33.093   3.6993   18.905   6.2686 14.18792 7.278771 
1 1 1    2   30   37 o   18.778   3.1589   4.1596   1.0271   7.5418   2.0122   0.6328   2.0982   25.971   3.8738   11.586   4.9908 14.38516 6.317814 
1 1 1    2   30   38 o   11.490   3.3585   0.7005   0.9443   1.7142   1.5299  -0.9339   2.4668   12.496   4.6225   10.484   4.8735 2.011412 6.717023 
1 1 1    2   31    0 o   79.869   2.0298   60.351   1.7938   55.305   2.5068   73.046   6.3068   74.353   1.6857   85.385   3.6932 -11.03246 4.059688 
1 1 1    2   31    1 o   53.399   2.5252   29.516   1.5922   31.460   2.4269   25.808   4.6295   56.071   2.1641   50.727   4.5631 5.343861 5.050306 
1 1 1    2   31    2 o  103.819   2.0419  106.547   2.4391  104.217   3.5482  111.670   7.8029  102.065   1.7382  105.572   3.6955 -3.507156 4.083879 
1 1 1    2   31    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   31    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   31    5 o  130.189   3.0062  169.731   7.8274  169.731   7.8274  ?   ?   130.189   3.0062  ?   ?       ?      ? 
1 1 1    2   31    6 o  154.343   2.0148  236.983   3.8257  233.417   5.8491  243.726   11.059  152.733   1.9148  155.953   3.5457 -3.220291 4.029680 
1 1 1    2   31    7 o  143.112   2.0592  201.506   3.4320  195.081   5.0166  215.421   10.866  139.631   1.7964  146.593   3.7061 -6.961838 4.118468 
1 1 1    2   31    8 o  169.080   2.2680  287.627   4.6226  290.169   7.0103  282.707   13.572  170.276   2.0585  167.884   4.0421 2.392059 4.536075 
1 1 1    2   31    9 o   59.228   1.4613   37.305   1.0470   42.802   1.6773   28.173   2.7863   65.413   1.2821   53.043   2.6264 12.36961 2.922656 
1 1 1    2   31   10 o  104.411   1.8044  109.620   2.1779  110.438   3.2072  107.888   6.7860  105.065   1.5263  103.758   3.2701 1.307037 3.608777 
1 1 1    2   31   11 o   94.387   1.7647   83.912   1.8099   76.732   2.5037  102.642   6.5311   87.577   1.4294  101.196   3.2269 -13.61894 3.529348 
1 1 1    2   31   12 o   14.117   2.3067   2.1049   0.5413   3.6710   0.8786  -0.4086   1.4100   19.147   2.2943   9.0872   4.0024 10.06024 4.613366 
1 1 1    2   31   13 o   52.106   1.0881   27.158   0.8015   28.290   1.6343   26.069   1.5729   53.171   1.5368   51.041   1.5408 2.129967 2.176215 
1 1 1    2   31   14 o   60.944   1.4675   36.414   1.2203   32.357   2.0521   42.366   3.0106   56.854   1.8047   65.034   2.3146 -8.179577 2.935032 
1 1 1    2   31   15 o   98.166   2.0732   96.531   4.0704   96.531   4.0704  ?   ?    98.166   2.0732  ?   ?       ?      ? 
1 1 1    2   31   16 o  103.356   1.5768  107.096   2.3039  111.090   4.6326  103.145   4.5834  105.276   2.2002  101.436   2.2593 3.840477 3.153606 
1 1 1    2   31   17 f   39.542   1.3319   15.798   0.7359   17.873   1.4316   13.603   1.5145   42.243   1.6944   36.840   2.0555 5.403667 2.663863 
1 1 1    2   31   18 o   37.777   1.4355   14.331   0.7649   15.686   1.5421   12.998   1.5176   39.555   1.9494   35.999   2.1078 3.556072 2.871042 
1 1 1    2   31   19 o  106.169   1.4680  113.193   2.2003  121.436   4.4175  105.013   4.3837  110.035   2.0073  102.304   2.1425 7.731712 2.935938 
1 1 1    2   31   20 o   19.903   2.5380   4.2283   0.6499   4.8323   1.1121   3.3792   1.5636   21.922   2.5364   17.883   4.3968 4.038969 5.075952 
1 1 1    2   31   21 o   77.808   1.2572   61.049   1.3669   64.853   2.5713   56.731   2.9184   80.433   1.5984   75.184   1.9408 5.248932 2.514310 
1 1 1    2   31   22 o   57.659   1.2308   33.273   0.9877   32.542   1.7787   34.185   2.2211   56.968   1.5611   58.350   1.9032 -1.382362 2.461575 
1 1 1    2   31   23 o   94.540   1.4329   89.847   1.9137   95.782   3.8646   84.025   3.7908   97.645   1.9789   91.436   2.0730 6.209015 2.865868 
1 1 1    2   31   24 o   36.707   1.6734   13.580   0.8686   13.425   1.7418   13.735   1.7326   36.495   2.3864   36.920   2.3465 -0.4241447 3.346730 
1 1 1    2   31   25 o   37.986   1.6848   14.029   0.8613   11.729   1.4008   17.701   2.2364   34.134   2.0519   41.837   2.6727 -7.703079 3.369570 
1 1 1    2   31   26 o   12.746   3.0622   1.2799   0.7118   0.0645   1.2780   2.8078   1.6067   9.2697   3.9408   16.223   4.6880 -6.953370 6.124344 
1 1 1    2   31   27 o   36.945   2.0381   13.607   1.0399   11.486   1.7848   16.567   2.4914   33.623   2.6542   40.267   3.0936 -6.644024 4.076147 
1 1 1    2   31   28 o   15.720   3.3212   2.5846   0.8262   1.5145   1.5667   3.7786   1.7480   12.903   4.6888   18.538   4.7049 -5.634825 6.642358 
1 1 1    2   31   29 o   19.039   3.6237   4.0355   0.9958   3.8031   1.9108   4.2885   2.0797   18.498   5.0321   19.580   5.2157 -1.082230 7.247479 
1 1 1    2   31   30 o   23.551   2.4520   5.3809   0.7651   3.7325   1.2012   8.2729   2.1074   19.001   3.1608   28.102   3.7496 -9.100719 4.904045 
1 1 1    2   31   31 o   59.648   1.4643   36.140   1.2075   35.853   2.1473   36.508   2.7587   59.497   1.8046   59.799   2.3066 -0.3010712 2.928639 
1 1 1    2   31   32 o   31.563   2.3660   10.428   1.0494   8.7429   1.9722   12.343   2.2426   28.814   3.4223   34.313   3.2678 -5.499008 4.731910 
1 1 1    2   31   33 o   13.222   3.5928   1.4326   0.9834   0.4762   2.0367   2.3255   1.9016   11.704   4.9754   14.739   5.1844 -3.034922 7.185565 
1 1 1    2   31   34 o   16.655   3.6072   3.2449   0.9405   2.4515   1.7879   4.1257   1.9845   14.743   5.0410   18.566   5.1612 -3.822680 7.214500 
1 1 1    2   31   35 o   11.133   3.5636  -0.2374   1.1091   0.0768   1.7234  -0.8049   3.1119   10.166   4.4514   12.101   5.5660 -1.935193 7.127107 
1 1 1    2   31   36 o   37.158   2.2018   14.753   1.1561   14.700   2.3624   14.804   2.2641   37.034   3.1895   37.282   3.0364 -0.2485046 4.403677 
1 1 1    2   31   37 o   29.009   2.5477   9.3399   1.0288   8.5739   2.1965   10.015   1.9354   27.581   3.9819   30.437   3.1793 -2.855961 5.095397 
1 1 1    2   32    0 o   67.610   1.5163   41.313   1.0899   35.810   1.4746   56.903   4.1779   59.834   1.2322   75.386   2.7710 -15.55191 3.032629 
1 1 1    2   32    1 o  118.259   1.6970  140.417   2.5540  141.634   4.0550  138.344   6.8997  118.982   1.7041  117.536   2.9352 1.445801 3.393957 
1 1 1    2   32    2 o  226.041   2.6013  512.196   7.4991  512.419   11.901  511.816   20.275  226.234   2.6302  225.849   4.4887 0.3854675 5.202517 
1 1 1    2   32    3 o   88.002   1.4543   80.568   1.6255   90.243   2.6849   65.722   4.1195   94.980   1.4134   81.024   2.5422 13.95601 2.908685 
1 1 1    2   32    4 o  112.483   1.6841  129.536   2.3735  137.324   3.7816  116.407   6.3744  117.158   1.6139  107.808   2.9564 9.350273 3.368198 
1 1 1    2   32    5 o   23.625   2.7486   6.4354   0.6157   7.3083   0.8632   4.2639   2.1473   27.028   1.5970   20.223   5.2602 6.804968 5.497290 
1 1 1    2   32    6 o   62.411   1.3661   38.905   1.0686   38.716   1.6650   39.242   2.9829   62.212   1.3382   62.610   2.3821 -0.3977547 2.732279 
1 1 1    2   32    7 o   63.759   1.5667   43.046   1.2764   51.911   2.2026   30.831   3.0351   72.033   1.5289   55.485   2.7351 16.54752 3.133403 
1 1 1    2   32    8 o  152.915   2.1097  234.741   3.9434  235.859   6.0365  232.636   11.373  153.518   1.9661  152.312   3.7333 1.205719 4.219353 
1 1 1    2   32    9 o  174.283   2.1947  306.614   4.7473  312.139   7.3912  296.694   13.271  176.592   2.0927  171.973   3.8585 4.618332 4.389448 
1 1 1    2   32   10 o   93.351   1.8016   88.101   1.9393   89.564   2.8600   85.021   6.0242   94.613   1.5114   92.090   3.2708 2.522697 3.603149 
1 1 1    2   32   11 o  144.811   2.1759  211.357   3.7400  213.605   5.6125  206.865   11.210  146.081   1.9210  143.540   3.9047 2.541382 4.351706 
1 1 1    2   32   12 o   64.910   1.5817   42.462   1.1523   42.891   1.6681   41.503   3.7263   65.476   1.2738   64.344   2.8956 1.132019 3.163440 
1 1 1    2   32   13 o   46.446   1.7094   21.208   1.0931   18.662   1.8708   24.785   2.6296   43.166   2.1670   49.726   2.6441 -6.559982 3.418704 
1 1 1    2   32   14 o   19.397   2.8666   3.7755   1.1121   3.7755   1.1121  ?   ?    19.397   2.8666  ?   ?       ?      ? 
1 1 1    2   32   15 o   93.847   1.3679   88.247   1.8147   91.785   3.6526   84.753   3.6065   95.719   1.9080   91.975   1.9606 3.744232 2.735756 
1 1 1    2   32   16 o   16.247   2.8724   2.7623   0.6502   2.7894   1.1612   2.7279   1.4776   16.321   3.6497   16.174   4.4364 0.1472740 5.744774 
1 1 1    2   32   17 o   69.567   1.3100   48.386   1.2569   47.582   2.2149   49.441   2.9061   68.920   1.6069   70.214   2.0695 -1.293221 2.620068 
1 1 1    2   32   18 o   8.7280   2.7574  -0.7359   0.6808  -1.3701   1.1766   0.1352   1.6159   6.8627   3.2385   10.593   4.4639 -3.730739 5.514885 
1 1 1    2   32   19 o   61.397   1.2780   37.707   1.1052   36.050   2.0767   39.592   2.3624   59.966   1.7315   62.828   1.8800 -2.862713 2.555917 
1 1 1    2   32   20 o   74.352   1.2837   55.684   1.3381   58.918   2.5436   52.095   2.8232   76.658   1.6591   72.046   1.9593 4.612053 2.567337 
1 1 1    2   32   21 o   20.669   2.4621   4.4166   0.6815   2.6450   1.2411   6.5741   1.5114   15.821   3.9341   25.518   2.9615 -9.697439 4.924152 
1 1 1    2   32   22 o   47.346   1.4259   22.365   0.9424   28.453   2.0705   17.280   1.7295   53.226   1.9450   41.466   2.0855 11.75992 2.851755 
1 1 1    2   32   23 o   45.170   1.3692   20.571   0.8699   21.845   1.6835   19.209   1.8002   46.637   1.8049   43.704   2.0595 2.932747 2.738474 
1 1 1    2   32   24 o   56.197   1.4298   31.835   1.1257   32.569   2.1043   30.990   2.4207   56.923   1.8484   55.470   2.1820 1.452938 2.859675 
1 1 1    2   32   25 o   21.704   3.1263   5.0657   0.9018   5.5480   1.5483   4.3930   2.1596   23.322   3.3194   20.087   5.2987 3.234974 6.252605 
1 1 1    2   32   26 o   40.357   1.8184   16.937   0.9385   18.288   1.5391   14.825   2.4054   42.615   1.8058   38.098   3.1568 4.516762 3.636792 
1 1 1    2   32   27 f   36.860   1.7910   13.831   0.9203   14.091   1.6896   13.520   2.0214   37.299   2.2649   36.420   2.7751 0.8796768 3.582044 
1 1 1    2   32   28 o   21.828   2.9955   5.7809   0.8440   8.0548   1.4162   2.4269   2.0890   28.130   2.5172   15.525   5.4364 12.60436 5.990938 
1 1 1    2   32   29 o   29.376   2.4776   9.2214   0.9827   11.987   1.9323   6.3590   1.9999   34.184   2.8263   24.568   4.0700 9.615564 4.955102 
1 1 1    2   32   30 o   16.099   3.2086   2.8610   0.7918   3.7540   1.5360   1.9108   1.6343   18.443   4.2488   13.755   4.8093 4.688744 6.417287 
1 1 1    2   32   31 o   51.229   1.7743   26.225   1.2065   23.473   1.9476   30.705   3.1703   48.027   2.0276   54.430   2.9123 -6.403027 3.548595 
1 1 1    2   32   32 o   28.340   3.1970   8.9964   1.2108   9.7874   2.2180   8.0456   2.6665   30.325   3.6571   26.354   5.2450 3.970173 6.394086 
1 1 1    2   32   33 o   24.100   3.3624   6.5094   1.1273   3.1549   1.9630   11.035   2.6481   16.445   5.2763   31.756   4.1694 -15.31047 6.724859 
1 1 1    2   32   34 o   14.561   3.1774   0.8873   1.1049   4.4605   1.6527  -6.3191   3.3331   19.712   4.3107   9.4099   4.6692 10.30242 6.354836 
1 1 1    2   32   35 o   17.340   3.7661   3.6559   0.9723   3.4898   1.5636   3.9291   2.5713   17.171   4.4991   17.509   6.0410 -0.3380337 7.532257 
1 1 1    2   32   36 o   22.975   3.4743   6.4720   1.1219   8.2391   2.2180   4.6633   2.2702   26.969   4.1120   18.981   5.6012 7.988844 6.948509 
1 1 1    2   32   37 o   18.284   4.1371   4.5168   1.2098   4.5803   2.2825   4.4452   2.5743   18.569   5.6457   17.999   6.0489 0.5703125 8.274222 
1 1 1    2   33    0 o  149.633   1.9768  227.316   3.6725  235.042   5.7508  213.664   10.162  153.260   1.8762  146.007   3.4800 7.253510 3.953557 
1 1 1    2   33    1 o   27.774   1.8413   6.9573   0.6257   5.3606   0.9062   10.519   2.0214   23.145   1.9578   32.403   3.1192 -9.257919 3.682658 
1 1 1    2   33    2 o  219.972   2.5666  478.251   6.6921  465.156   9.9133  505.457   20.595  215.567   2.2994  224.377   4.5893 -8.809998 5.133108 
1 1 1    2   33    3 o  125.575   1.8452  162.971   2.8406  175.402   4.4698  141.296   7.7937  132.403   1.6879  118.746   3.2817 13.65726 3.690304 
1 1 1    2   33    4 o  147.285   1.8827  219.392   3.4872  225.174   5.5081  209.415   9.5048  150.009   1.8359  144.560   3.2875 5.448685 3.765376 
1 1 1    2   33    5 o   62.606   1.4042   40.461   1.0917   43.705   1.7388   34.987   2.9338   66.099   1.3153   59.114   2.4815 6.984921 2.808475 
1 1 1    2   33    6 o  218.422   2.5257  476.971   6.9871  473.281   10.985  483.419   19.197  217.408   2.5265  219.436   4.3741 -2.028580 5.051358 
1 1 1    2   33    7 o   88.509   1.5482   77.788   1.6604   76.444   2.5068   80.425   4.9183   87.412   1.4339   89.606   2.7444 -2.193771 3.096385 
1 1 1    2   33    8 o  216.436   2.6538  476.541   7.1520  493.228   11.234  447.307   19.682  221.919   2.5312  210.954   4.6651 10.96544 5.307519 
1 1 1    2   33    9 o   32.153   2.3655   11.241   0.7631   12.349   1.0783   8.5555   2.6112   35.131   1.5346   29.174   4.4752 5.956680 4.730977 
1 1 1    2   33   10 o  115.158   1.9673  134.298   2.6784  137.042   4.0212  128.824   8.0210  117.016   1.7182  113.301   3.5397 3.715439 3.934687 
1 1 1    2   33   11 o   61.149   1.8681   39.019   1.3025   41.801   1.9446   33.377   3.9444   64.631   1.5044   57.668   3.4200 6.962597 3.736208 
1 1 1    2   33   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   33   13 o   70.266   1.5632   46.743   1.2922   41.871   1.8647   57.738   4.2086   64.678   1.4415   75.855   2.7741 -11.17698 3.126313 
1 1 1    2   33   14 o  112.099   1.5129  124.592   2.3496  114.761   4.1165  137.665   5.4743  107.027   1.9231  117.170   2.3360 -10.14330 3.025797 
1 1 1    2   33   15 o   91.354   1.3806   83.678   1.7777   84.609   3.4099   82.664   3.7140   91.894   1.8554   90.813   2.0449 1.081017 2.761138 
1 1 1    2   33   16 o   35.978   1.3606   13.013   0.6890   13.775   1.3363   12.202   1.4223   37.074   1.8023   34.882   2.0388 2.191486 2.721165 
1 1 1    2   33   17 o   51.086   1.2089   26.154   0.8729   26.170   1.7111   26.137   1.7818   51.104   1.6741   51.067   1.7445 0.3750229E-01 2.417868 
1 1 1    2   33   18 o   29.860   1.6320   8.9577   0.6867   7.8643   1.3332   10.119   1.4162   27.977   2.3828   31.744   2.2306 -3.767609 3.263959 
1 1 1    2   33   19 o  140.187   1.6582  197.652   3.2839  202.663   6.4635  192.476   6.6755  142.016   2.2756  138.359   2.4124 3.656540 3.316320 
1 1 1    2   33   20 o   62.110   1.2865   38.456   1.0617   37.457   1.7510   39.994   2.6972   61.135   1.4321   63.086   2.1377 -1.951633 2.573091 
1 1 1    2   33   21 o   45.129   1.5666   20.784   0.9715   23.114   1.7848   18.002   2.1320   47.982   1.8599   42.275   2.5215 5.706684 3.133267 
1 1 1    2   33   22 o   36.278   1.3959   13.295   0.7097   14.294   1.3578   12.202   1.4868   37.728   1.7995   34.828   2.1346 2.899826 2.791867 
1 1 1    2   33   23 o   70.373   1.2676   49.673   1.2514   48.630   2.3163   50.900   2.7218   69.594   1.6642   71.153   1.9126 -1.559639 2.535261 
1 1 1    2   33   24 o   54.536   1.3833   29.827   1.0430   29.033   1.8432   30.861   2.4023   53.745   1.7147   55.327   2.1710 -1.581207 2.766526 
1 1 1    2   33   25 o   43.113   1.8913   18.557   1.1246   16.598   1.9384   21.264   2.6788   40.507   2.3927   45.718   2.9296 -5.211510 3.782579 
1 1 1    2   33   26 o   12.584   3.4498   0.7200   0.9372   1.9384   1.4346  -1.5759   2.7034   13.781   4.5156   11.387   5.2168 2.393727 6.899625 
1 1 1    2   33   27 o   55.537   1.5765   30.930   1.2061   28.739   2.0890   33.924   2.8539   53.322   1.9588   57.752   2.4708 -4.429943 3.153056 
1 1 1    2   33   28 o   32.979   2.3242   11.777   0.9153   13.077   1.4377   9.4986   2.5190   35.942   2.0000   30.017   4.1960 5.925329 4.648320 
1 1 1    2   33   29 o   29.719   2.1727   9.0430   0.9056   7.9688   1.6466   10.356   2.0122   27.809   2.9605   31.629   3.1808 -3.820477 4.345395 
1 1 1    2   33   30 o   12.638   3.7924   0.5938   1.0899   1.0629   1.6404  -0.3348   3.2471   11.917   4.6933   13.358   5.9584 -1.441058 7.584849 
1 1 1    2   33   31 o   46.239   1.9222   22.203   1.2232   22.837   2.1842   21.396   2.7802   47.204   2.3136   45.274   3.0704 1.930035 3.844428 
1 1 1    2   33   32 o   43.119   2.1258   19.565   1.2737   24.127   2.5958   15.170   2.5006   48.279   2.6884   37.960   3.2938 10.31900 4.251623 
1 1 1    2   33   33 o   21.887   3.3986   5.5611   1.0674   3.3485   2.0122   8.0609   2.2733   16.762   5.3383   27.013   4.2078 -10.25090 6.797291 
1 1 1    2   33   34 o   23.317   3.0680   6.4845   0.8885   7.4127   1.4623   5.0473   2.2641   26.543   2.7545   20.092   5.4829 6.451183 6.135934 
1 1 1    2   33   35 o   13.860   3.5001   2.1404   0.8639   1.7940   1.6005   2.5467   1.8770   12.961   4.7363   14.760   5.1547 -1.798561 7.000207 
1 1 1    2   33   36 o   18.706   3.6860   4.4441   1.0391   3.4161   2.1381   5.4159   2.0214   16.390   5.5126   21.022   4.8946 -4.632479 7.371988 
1 1 1    2   34    0 f   53.885   1.3365   28.712   0.8811   27.949   1.3363   30.189   2.5866   52.858   1.2641   54.913   2.3552 -2.054634 2.672987 
1 1 1    2   34    1 o  219.665   2.5787  487.441   6.9312  495.670   10.663  472.157   19.805  222.505   2.3961  216.825   4.5671 5.679489 5.157481 
1 1 1    2   34    2 o   34.843   1.7094   11.306   0.6723   10.021   0.9431   14.497   2.3409   31.648   1.4900   38.037   3.0771 -6.388512 3.418849 
1 1 1    2   34    3 o  137.395   1.9809  190.985   3.2588  194.918   4.9367  183.346   9.5877  139.566   1.7686  135.223   3.5451 4.343323 3.961814 
1 1 1    2   34    4 f   94.848   1.5057   88.661   1.7661   85.445   2.6941   94.783   5.1272   92.414   1.4576   97.282   2.6352 -4.867203 3.011495 
1 1 1    2   34    5 o  170.375   2.0992  285.894   4.4160  274.471   6.7215  307.774   12.875  165.592   2.0295  175.158   3.6752 -9.566635 4.198327 
1 1 1    2   34    6 o   62.728   1.5092   38.938   1.0153   38.320   1.4223   40.480   3.5482   61.893   1.1490   63.562   2.7911 -1.669197 3.018348 
1 1 1    2   34    7 o   45.533   1.6901   21.425   0.8777   22.595   1.3025   19.010   2.6911   47.522   1.3704   43.545   3.0900 3.977009 3.380266 
1 1 1    2   34    8 o   56.855   1.4665   31.549   0.9507   30.219   1.3670   34.585   3.1212   54.960   1.2437   58.750   2.6563 -3.789940 2.933026 
1 1 1    2   34    9 o   97.889   1.6770   95.570   2.0165   94.618   3.0843   97.370   5.8245   97.234   1.5860   98.544   2.9553 -1.310310 3.353963 
1 1 1    2   34   10 o   32.213   2.2792   10.396   1.4684   10.396   1.4684  ?   ?    32.213   2.2792  ?   ?       ?      ? 
1 1 1    2   34   11 o  106.721   1.9991  114.085   4.2670  114.085   4.2670  ?   ?   106.721   1.9991  ?   ?       ?      ? 
1 1 1    2   34   12 o   31.998   2.0006   10.004   0.7009   9.6123   0.9861   10.967   2.4238   30.985   1.5913   33.011   3.6713 -2.025650 4.001279 
1 1 1    2   34   13 o   21.599   2.8338   5.2626   0.7169   6.3130   1.1213   3.4007   1.9876   25.093   2.2342   18.105   5.2085 6.987661 5.667500 
1 1 1    2   34   14 o   33.227   1.9169   10.976   0.7660   10.746   1.1489   11.437   2.2979   32.751   1.7540   33.703   3.4090 -0.9518280 3.833778 
1 1 1    2   34   15 o   27.728   1.7264   7.8681   0.6286   8.4357   1.0568   7.0349   1.5514   29.011   1.8213   26.444   2.9333 2.566563 3.452724 
1 1 1    2   34   16 o   80.201   1.3960   64.541   1.5789   65.298   3.0382   63.722   3.2870   80.701   1.8824   79.700   2.0621 1.000732 2.792077 
1 1 1    2   34   17 f   61.109   1.3010   37.339   1.1065   36.391   1.9907   38.526   2.4914   60.255   1.6519   61.963   2.0104 -1.707893 2.601978 
1 1 1    2   34   18 o   13.291   3.0738   1.3761   0.7226   0.0307   1.2626   3.1764   1.6896   9.2245   3.9192   17.357   4.7365 -8.132581 6.147673 
1 1 1    2   34   19 o   49.591   1.4307   24.552   0.9656   23.786   1.6497   25.633   2.3286   48.697   1.6938   50.485   2.3062 -1.788689 2.861379 
1 1 1    2   34   20 o   61.217   1.2697   37.653   1.0689   37.912   1.8862   37.316   2.4668   61.490   1.5338   60.944   2.0238 0.5457497 2.539356 
1 1 1    2   34   21 o   28.283   2.2829   8.2647   0.8760   9.2498   1.5759   7.0318   1.9722   30.283   2.6020   26.283   3.7519 4.000225 4.565878 
1 1 1    2   34   22 o   54.232   1.3856   29.449   1.0320   28.689   1.7971   30.474   2.4238   53.453   1.6810   55.011   2.2030 -1.557404 2.771127 
1 1 1    2   34   23 o   56.280   1.4041   31.935   1.1099   32.717   2.0982   31.058   2.3562   57.038   1.8393   55.521   2.1219 1.516380 2.808101 
1 1 1    2   34   24 o   55.180   1.3286   30.424   0.9945   29.279   1.6865   32.069   2.4238   53.983   1.5621   56.377   2.1496 -2.394260 2.657284 
1 1 1    2   34   25 o   42.869   2.0496   19.233   1.1903   22.905   2.2118   14.954   2.5774   47.564   2.3251   38.174   3.3759 9.390335 4.099125 
1 1 1    2   34   26 f   30.118   2.3288   9.0107   0.9368   7.6861   1.5114   11.170   2.4637   27.441   2.7540   32.795   3.7563 -5.353880 4.657693 
1 1 1    2   34   27 o   19.769   3.2411   4.2680   0.8854   3.6557   1.6343   4.9920   1.9323   18.237   4.5020   21.300   4.6638 -3.062984 6.482175 
1 1 1    2   34   28 o   37.299   2.1302   14.413   0.9985   14.638   1.5759   14.024   2.7249   37.987   2.0743   36.610   3.7214 1.377239 4.260494 
1 1 1    2   34   29 o   11.845   3.5671   0.2951   0.9668   1.0322   1.3916  -1.3824   3.1672   11.354   4.3562   12.337   5.6498 -0.9836597 7.134140 
1 1 1    2   34   30 o   23.212   3.3736   6.2690   0.9862   7.0533   1.5790   4.9643   2.6266   26.039   3.0320   20.385   6.0277 5.654364 6.747277 
1 1 1    2   34   31 o   24.760   2.5788   6.3823   0.8760   5.5480   1.4868   7.5786   2.1320   22.990   3.2337   26.531   4.0180 -3.540472 5.157580 
1 1 1    2   34   32 o   30.819   2.2936   10.148   0.9818   11.302   1.8647   8.8658   2.0736   32.888   2.8349   28.749   3.6063 4.138699 4.587199 
1 1 1    2   34   33 o   41.415   2.3585   17.976   1.3559   14.506   2.3624   22.650   3.1826   36.927   3.1987   45.903   3.4666 -8.976093 4.716910 
1 1 1    2   34   34 o   12.769   3.7128   1.2312   0.9294   0.5284   1.3855   2.6634   2.8232   10.025   4.1737   15.512   6.1417 -5.486719 7.425660 
1 1 1    2   34   35 o   14.916   3.8765   2.4800   0.9560   1.7172   1.4408   3.9844   2.8416   12.535   4.5022   17.296   6.3118 -4.760260 7.752958 
1 1 1    2   34   36 o   19.530   4.1417   5.1036   1.2210   4.2701   2.1965   6.1471   2.7494   17.996   5.5519   21.065   6.1475 -3.068743 8.283447 
1 1 1    2   35    0 o   63.721   1.1908   40.618   1.5176   40.618   1.5176  ?   ?    63.721   1.1908  ?   ?       ?      ? 
1 1 1    2   35    1 o   13.783   3.1196   1.5383   0.5778   0.8294   0.8141   3.2717   1.9907   9.6915   3.3938   17.875   5.2354 -8.183806 6.239179 
1 1 1    2   35    2 o  109.426   1.6450  122.729   2.2266  129.823   3.5051  110.377   6.1041  113.905   1.5386  104.947   2.9082 8.957993 3.290092 
1 1 1    2   35    3 o  113.554   1.6187  127.051   2.2474  122.521   3.3976  135.902   6.6386  110.655   1.5352  116.453   2.8503 -5.798523 3.237479 
1 1 1    2   35    4 o  119.481   1.8007  146.120   2.7399  155.455   4.4390  131.067   7.1578  124.628   1.7809  114.333   3.1302 10.29539 3.601383 
1 1 1    2   35    5 f   42.137   1.5239   17.033   0.7539   15.704   1.0936   19.983   2.4269   39.618   1.3802   44.656   2.7173 -5.038582 3.047734 
1 1 1    2   35    6 o  193.208   2.4125  374.037   5.7626  372.750   8.8811  376.415   16.411  192.916   2.3018  193.500   4.2405 -0.5835266 4.824935 
1 1 1    2   35    7 o   57.595   1.8633   31.778   1.2211   29.445   1.7388   37.282   4.1011   54.241   1.6028   60.949   3.3644 -6.708084 3.726651 
1 1 1    2   35    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   35    9 o   19.017   3.7104   3.7601   1.3609   3.7601   1.3609  ?   ?    19.017   3.7104  ?   ?       ?      ? 
1 1 1    2   35   10 o   50.500   1.5603   25.130   0.9306   24.321   1.3732   26.831   2.8877   49.294   1.3928   51.705   2.7925 -2.410812 3.120552 
1 1 1    2   35   11 o   83.976   1.7748   71.724   1.7118   73.458   2.5252   68.075   5.3146   85.660   1.4739   82.292   3.2291 3.368713 3.549586 
1 1 1    2   35   12 o   45.641   1.7320   21.977   0.9045   23.989   1.3640   18.017   2.6849   48.953   1.3931   42.330   3.1714 6.622608 3.463915 
1 1 1    2   35   13 o   31.371   2.0049   9.4487   0.7104   8.7583   1.0076   11.099   2.4084   29.567   1.7040   33.176   3.6298 -3.609013 4.009858 
1 1 1    2   35   14 o   19.164   3.3374   3.6208   0.7479   3.4468   1.0476   4.0550   2.6143   18.513   2.8293   19.815   6.0456 -1.302280 6.674875 
1 1 1    2   35   15 o   37.475   2.1700   15.113   0.8536   16.500   1.2288   11.959   2.7955   40.584   1.5139   34.366   4.0673 6.218735 4.339931 
1 1 1    2   35   16 o   26.217   2.1881   7.4943   0.7047   9.4618   1.2442   4.9244   1.6251   30.705   2.0260   21.729   3.8791 8.976347 4.376298 
1 1 1    2   35   17 o   54.079   1.2832   29.319   0.9759   29.043   1.8340   29.632   2.0859   53.817   1.7039   54.341   1.9193 -0.5236816 2.566485 
1 1 1    2   35   18 o   35.357   1.6236   12.646   0.7895   13.145   1.4100   12.012   1.7940   36.182   1.9485   34.533   2.5976 1.649799 3.247212 
1 1 1    2   35   19 f   23.491   1.9735   5.5300   0.6515   4.7432   1.2042   6.4573   1.4193   21.683   2.7768   25.298   2.8051 -3.614325 3.947073 
1 1 1    2   35   20 o   69.433   1.3831   48.801   1.3188   51.183   2.3562   45.773   2.9952   71.420   1.6496   67.446   2.2204 3.973320 2.766113 
1 1 1    2   35   21 o   25.348   2.4553   6.4190   0.8660   5.1671   1.5237   8.0671   2.0060   22.548   3.3789   28.148   3.5634 -5.600119 4.910636 
1 1 1    2   35   22 f   12.723   3.2203   1.1076   0.7905   2.1320   1.1919  -0.9093   2.3470   14.218   4.0154   11.229   5.0356 2.989227 6.440516 
1 1 1    2   35   23 o   14.865   3.6433   1.9927   0.9699   2.8109   1.6036   0.7404   2.4545   16.229   4.6816   13.500   5.5838 2.728185 7.286672 
1 1 1    2   35   24 o   39.928   1.7368   15.762   0.9144   14.368   1.4684   18.063   2.4238   37.745   1.9452   42.111   2.8779 -4.366261 3.473614 
1 1 1    2   35   25 o   19.035   3.6391   3.9537   0.9872   3.4468   1.7449   4.6141   2.2733   17.732   4.8021   20.339   5.4691 -2.606745 7.278110 
1 1 1    2   35   26 o   71.527   1.5690   52.232   1.5090   53.910   2.5835   49.874   3.6280   73.099   1.7671   69.955   2.5931 3.144646 3.138011 
1 1 1    2   35   27 o   43.439   1.7197   19.216   1.0427   19.077   1.9046   19.384   2.3040   43.340   2.1973   43.537   2.6460 -0.1970634 3.439422 
1 1 1    2   35   28 o   49.505   1.4651   24.469   0.9795   22.545   1.6312   27.359   2.4515   47.227   1.7270   51.782   2.3671 -4.555145 2.930123 
1 1 1    2   35   29 o   35.701   1.9405   12.566   0.9066   10.620   1.4223   15.987   2.5006   32.257   2.2047   39.146   3.1940 -6.888126 3.880988 
1 1 1    2   35   30 o   18.149   3.3678   3.7557   1.0197   5.5849   1.6742   0.9062   2.6081   22.908   3.6543   13.389   5.6580 9.518456 6.735508 
1 1 1    2   35   31 o   21.920   3.1903   5.3071   0.9340   4.1810   1.5944   6.8997   2.2548   19.255   4.2538   24.585   4.7556 -5.329760 6.380507 
1 1 1    2   35   32 o   19.690   3.2132   4.7090   1.0864   7.7844   1.8002   0.0276   2.7402   27.016   3.3317   12.364   5.4954 14.65233 6.426474 
1 1 1    2   35   33 o   30.064   3.0196   10.015   1.2553   8.4818   2.1658   12.128   2.9860   27.656   3.9156   32.472   4.5978 -4.815952 6.039161 
1 1 1    2   35   34 o   17.178   3.4378   3.6051   0.9195   4.6848   1.7203   2.3654   1.9753   19.961   4.4262   14.396   5.2615 5.565338 6.875698 
1 1 1    2   35   35 f   11.060   3.2093   0.7137   0.8193  -0.1874   1.4930   1.8094   1.8155   9.0730   4.0438   13.048   4.9845 -3.974926 6.418556 
1 1 1    2   36    0 o   54.464   1.1760   29.676   1.2810   29.676   1.2810  ?   ?    54.464   1.1760  ?   ?       ?      ? 
1 1 1    2   36    1 o   82.322   1.6281   68.185   1.5793   68.779   2.3562   66.979   4.7892   82.908   1.4210   81.735   2.9297 1.172707 3.256152 
1 1 1    2   36    2 o   23.700   2.2503   5.2572   0.6549   4.4544   0.9646   6.9550   2.0398   21.089   2.2870   26.312   3.8762 -5.223410 4.500598 
1 1 1    2   36    3 o   17.810   3.3899   3.2133   0.7949   3.2164   1.1981   3.2072   2.3624   17.590   3.5299   18.030   5.7885 -0.4400768 6.779889 
1 1 1    2   36    4 o   74.349   1.6298   54.325   1.5060   51.846   2.3009   59.022   4.3592   71.974   1.5984   76.724   2.8408 -4.749847 3.259645 
1 1 1    2   36    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   36    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   36    7 f   18.750   3.2872   3.5335   0.6761   3.5973   0.9093   3.3485   2.6358   18.943   2.4001   18.556   6.1206 0.3868484 6.574396 
1 1 1    2   36    8 o   22.524   2.5510   5.3629   0.6354   5.6555   0.9431   4.7585   1.9476   23.759   1.9847   21.289   4.7001 2.470022 5.101968 
1 1 1    2   36    9 o   69.029   1.5884   48.663   1.3406   50.749   2.0797   44.879   3.7724   71.200   1.4605   66.858   2.8212 4.342514 3.176836 
1 1 1    2   36   10 o   19.561   2.7587   4.0140   0.6147   4.1718   0.9001   3.6741   1.9384   20.398   2.2063   18.724   5.0571 1.673744 5.517442 
1 1 1    2   36   11 o   79.371   1.7113   64.357   1.6299   66.785   2.4883   59.747   4.7247   81.665   1.5235   77.078   3.0649 4.587029 3.422669 
1 1 1    2   36   12 o   29.407   2.3621   9.1546   0.7407   9.7997   1.0660   7.6861   2.4269   31.273   1.7043   27.540   4.4061 3.732973 4.724209 
1 1 1    2   36   13 o   15.050   2.7596   2.3527   0.6457   3.4929   0.9615   0.0215   1.9661   18.644   2.5786   11.456   4.8797 7.187861 5.519119 
1 1 1    2   36   14 o   19.493   3.5956   3.6130   0.7810   3.3331   1.0476   4.4329   3.0689   18.197   2.8784   20.790   6.5899 -2.593117 7.191105 
1 1 1    2   36   15 o   17.492   3.2585   3.1723   0.6843   3.5359   0.9277   2.1504   2.6081   18.753   2.4736   16.231   6.0293 2.522552 6.516937 
1 1 1    2   36   16 o   28.857   3.2086   9.4486   0.8805   10.432   1.2319   6.9827   3.0874   32.242   1.9103   25.472   6.1262 6.770636 6.417166 
1 1 1    2   36   17 o   9.2776   2.9212  -0.4297   0.7153  -0.4485   1.1581  -0.3994   1.8708   8.0044   3.5647   10.551   4.6288 -2.546384 5.842383 
1 1 1    2   36   18 o   31.497   1.9309   9.9235   0.8506   9.0716   1.5329   10.985   1.9108   30.007   2.5542   32.986   2.8963 -2.979111 3.861709 
1 1 1    2   36   19 o   39.620   1.6035   15.596   0.8707   14.435   1.4899   17.228   2.0951   37.901   1.9655   41.339   2.5341 -3.437435 3.206988 
1 1 1    2   36   20 o   13.322   3.0302   1.5921   0.7095   2.5160   1.1213   0.0000   1.9323   15.410   3.6830   11.234   4.8130 4.175242 6.060442 
1 1 1    2   36   21 o   17.066   2.8293   3.0326   0.7817   0.6113   1.6189   5.2931   1.5114   11.325   4.5871   22.807   3.3135 -11.48197 5.658664 
1 1 1    2   36   22 o   39.521   1.8497   16.432   0.9513   18.927   1.6374   12.973   2.2702   43.360   1.8881   35.681   3.1812 7.678909 3.699370 
1 1 1    2   36   23 o   60.679   1.4921   37.214   1.2689   37.644   2.3654   36.717   2.7371   61.104   1.9356   60.254   2.2713 0.8502541 2.984207 
1 1 1    2   36   24 o   15.696   3.4550   2.2701   0.9796   3.8400   1.4899  -0.7434   2.8600   18.870   4.0641   12.521   5.5884 6.348476 6.909914 
1 1 1    2   36   25 o   39.005   1.9748   15.452   1.0765   14.481   1.9446   16.656   2.4115   37.703   2.5788   40.307   2.9914 -2.604393 3.949546 
1 1 1    2   36   26 o   13.307   3.5041   1.5619   0.8648   1.3148   1.5237   1.8862   1.9999   12.327   4.6026   14.286   5.2850 -1.958983 7.008253 
1 1 1    2   36   27 f   20.472   3.3724   4.5843   0.9076   4.2547   1.4715   5.1149   2.3685   19.826   3.8483   21.118   5.5391 -1.291887 6.744747 
1 1 1    2   36   28 o   38.517   1.6679   15.211   0.8584   15.385   1.4469   14.958   2.1105   38.951   1.8574   38.084   2.7708 0.8662491 3.335722 
1 1 1    2   36   29 o   12.649   3.8540   0.6884   0.9880   0.8387   1.3486   0.2765   3.6956   10.765   4.2504   14.532   6.4301 -3.766809 7.707919 
1 1 1    2   36   30 o   11.188   3.1238   0.5700   0.7599  -0.5652   1.3302   2.0828   1.7725   8.2652   3.7444   14.110   5.0011 -5.845236 6.247540 
1 1 1    2   36   31 o   14.173   3.6830   2.1002   0.9418   1.9169   1.6005   2.3624   2.2886   13.414   4.7524   14.932   5.6277 -1.517662 7.365938 
1 1 1    2   36   32 o   10.693   3.2868  -0.1507   0.9813   1.0015   1.6865  -1.7541   2.3470   11.585   4.6861   9.8011   4.6101 1.783570 6.573614 
1 1 1    2   36   33 o   44.255   2.0011   20.561   1.2367   19.615   2.2395   21.728   2.7617   43.312   2.5853   45.197   3.0552 -1.884731 4.002250 
1 1 1    2   36   34 o   12.546   3.9371   0.4801   1.3424   0.9738   2.1320  -0.3594   3.6250   12.111   5.1165   12.981   5.9854 -0.8704052 7.874207 
1 1 1    2   36   35 o   12.635   3.7244   1.3684   1.0058   0.8694   1.5759   2.2487   2.7802   10.868   4.4829   14.402   5.9488 -3.533940 7.448761 
1 1 1    2   37    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   37    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   37    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   37    3 o   22.394   2.8317   5.4752   0.7418   6.2116   1.1551   4.1533   2.0736   24.894   2.3200   19.895   5.1664 4.999376 5.663405 
1 1 1    2   37    4 o   50.051   1.5935   25.146   0.9139   25.209   1.3363   25.009   2.8907   50.188   1.3313   49.915   2.8957 0.2737312 3.187077 
1 1 1    2   37    5 o   80.385   1.5377   62.578   1.5117   57.898   2.2610   72.020   4.5619   76.051   1.4865   84.719   2.6924 -8.668282 3.075478 
1 1 1    2   37    6 o   53.162   1.4832   27.716   0.9523   26.468   1.4223   30.244   2.8815   51.423   1.3830   54.901   2.6243 -3.477829 2.966412 
1 1 1    2   37    7 o   73.648   1.6210   54.455   1.3755   54.571   2.0183   54.205   4.3192   73.837   1.3667   73.460   2.9398 0.3761673 3.242008 
1 1 1    2   37    8 o   26.187   2.5208   6.0926   0.7241   4.9889   0.9861   9.1423   2.7249   22.306   2.2104   30.067   4.5312 -7.761423 5.041636 
1 1 1    2   37    9 o   18.945   2.7491   4.5933   0.6580   6.4850   0.9554   0.4086   2.1135   25.438   1.8778   12.452   5.1676 12.98690 5.498194 
1 1 1    2   37   10 o   98.625   1.7882  100.967   2.1269  108.408   3.3024   87.506   5.9750  104.030   1.5872   93.220   3.2048 10.81039 3.576335 
1 1 1    2   37   11 o   20.151   3.1566   3.9586   0.7234   3.5942   1.0199   4.8476   2.4883   18.909   2.6968   21.393   5.7081 -2.483454 6.313119 
1 1 1    2   37   12 o   13.810   2.9995   1.7522   0.6799   2.6419   0.9923  -0.1843   2.1596   15.908   3.2313   11.712   5.0544 4.195784 5.999003 
1 1 1    2   37   13 o   48.887   1.7860   25.170   1.0322   27.614   1.5944   20.681   2.9276   52.498   1.5185   45.276   3.2331 7.221836 3.571911 
1 1 1    2   37   14 o   31.497   3.3885   11.016   0.9013   11.671   1.1919   8.9887   3.6956   34.115   1.7470   28.880   6.5479 5.234577 6.776953 
1 1 1    2   37   15 o   35.157   2.4732   12.101   0.8551   11.658   1.1459   13.403   3.3700   34.096   1.6803   36.219   4.6522 -2.123138 4.946389 
1 1 1    2   37   16 o   31.598   2.4067   9.7933   0.8166   9.3573   1.1366   10.906   2.9000   30.531   1.8615   32.666   4.4388 -2.135157 4.813357 
1 1 1    2   37   17 o   34.042   2.7295   10.576   0.8591   9.4863   1.1059   14.368   3.8492   30.743   1.7987   37.340   5.1543 -6.597284 5.459072 
1 1 1    2   37   18 o   41.150   1.6917   16.967   0.9636   16.318   1.7019   17.815   2.2211   40.281   2.1125   42.019   2.6429 -1.738232 3.383471 
1 1 1    2   37   19 o   30.575   2.0549   9.5352   0.8417   9.8703   1.4346   9.0593   2.0367   31.299   2.2918   29.851   3.4116 1.448832 4.109855 
1 1 1    2   37   20 o   66.780   1.4056   45.136   1.2710   46.458   2.1965   43.321   3.0167   68.018   1.6146   65.542   2.3014 2.476486 2.811275 
1 1 1    2   37   21 o   10.546   3.1609  -0.4460   0.8255  -1.7480   1.3824   1.4838   2.0490   7.2405   3.4549   13.852   5.2943 -6.611632 6.321818 
1 1 1    2   37   22 o   28.477   2.3219   8.1834   0.8747   7.7537   1.4254   8.8658   2.2641   27.648   2.5778   29.307   3.8627 -1.658998 4.643878 
1 1 1    2   37   23 o   29.080   2.6288   8.8589   1.0306   9.4986   1.8033   8.0056   2.4054   30.496   2.9565   27.663   4.3476 2.832865 5.257607 
1 1 1    2   37   24 o   17.312   3.4712   3.2715   0.8683   3.4898   1.4193   2.9276   2.2364   17.941   4.0510   16.683   5.6379 1.257345 6.942384 
1 1 1    2   37   25 o   43.059   1.9542   18.520   1.1200   16.755   1.8186   21.350   2.9153   40.622   2.2385   45.496   3.2039 -4.874561 3.908440 
1 1 1    2   37   26 o   32.597   2.2380   11.130   0.9274   11.566   1.4930   10.414   2.4484   33.728   2.2133   31.467   3.8904 2.260700 4.475929 
1 1 1    2   37   27 o   12.331   3.5555   0.9168   0.8972   0.5315   1.4193   1.5790   2.4392   10.399   4.2659   14.263   5.6893 -3.863609 7.110960 
1 1 1    2   37   28 o   10.835   3.2801  -0.0636   0.8688   0.9892   1.2349  -2.5620   2.9307   10.863   4.1222   10.808   5.1034 0.5508327E-01 6.560280 
1 1 1    2   37   29 o   15.226   3.8724   2.4020   0.9972   2.2149   1.5698   2.7279   2.7341   14.253   4.7235   16.199   6.1376 -1.946175 7.744749 
1 1 1    2   37   30 o   12.051   3.3364   1.1024   0.8371   0.3594   1.5421   1.9845   1.8309   10.261   4.3442   13.840   5.0649 -3.578717 6.672725 
1 1 1    2   37   31 o   9.7753   3.2103  -0.7039   0.8859  -0.6605   1.3056  -0.7956   2.7556   7.9762   3.6421   11.574   5.2876 -3.598101 6.420600 
1 1 1    2   37   32 o   11.248   3.5226   0.0929   1.1056  -0.1567   2.0951   0.3717   2.3409   10.686   4.7759   11.810   5.1795 -1.123226 7.045256 
1 1 1    2   37   33 o   23.659   3.8049   6.9476   1.2070   6.9427   1.9907   6.9550   3.0659   24.863   4.0033   22.455   6.4718 2.407160 7.609886 
1 1 1    2   37   34 o   22.901   4.0725   6.8447   1.2887   6.6417   2.2057   7.1301   3.0996   23.312   4.8875   22.490   6.5157 0.8214607 8.145016 
1 1 1    2   38    0 o   6.8461   2.9727  -0.1260   0.7557  -0.1260   0.7557  ?   ?    6.8461   2.9727  ?   ?       ?      ? 
1 1 1    2   38    1 o   38.590   1.3453   14.905   1.0383   14.905   1.0383  ?   ?    38.590   1.3453  ?   ?       ?      ? 
1 1 1    2   38    2 o   64.081   1.6527   41.665   1.1848   42.446   1.7172   39.927   3.8216   65.122   1.3185   63.040   3.0311 2.081329 3.305403 
1 1 1    2   38    3 o   27.746   2.1556   7.7723   0.6656   7.8305   0.9585   7.6401   2.1780   27.962   1.7139   27.529   3.9559 0.4325733 4.311193 
1 1 1    2   38    4 o   85.085   1.7109   71.739   1.6255   70.376   2.3255   74.905   5.4006   83.848   1.3867   86.323   3.1281 -2.475250 3.421721 
1 1 1    2   38    5 o   19.775   2.8354   4.2418   0.6329   4.6479   0.9247   3.3608   2.0060   21.532   2.1472   18.019   5.2486 3.512602 5.670819 
1 1 1    2   38    6 o   49.267   1.6076   24.892   0.9108   25.875   1.3517   22.862   2.7924   50.841   1.3293   47.693   2.9275 3.148003 3.215171 
1 1 1    2   38    7 o   42.563   1.8371   18.631   0.8766   19.351   1.2810   17.071   2.7771   43.959   1.4571   41.166   3.3730 2.792694 3.674253 
1 1 1    2   38    8 o   87.826   1.7119   75.149   1.7005   71.507   2.4299   83.641   5.6648   84.501   1.4378   91.151   3.1074 -6.649429 3.423895 
1 1 1    2   38    9 o   24.217   2.4079   5.4836   0.6750   4.7677   0.9585   7.1885   2.2825   21.797   2.1986   26.636   4.2846 -4.838793 4.815751 
1 1 1    2   38   10 o   44.610   1.8630   20.837   0.9489   22.352   1.4193   17.781   2.8631   47.238   1.5023   41.983   3.4098 5.254246 3.726073 
1 1 1    2   38   11 o   32.011   2.2771   9.8573   0.7789   9.2283   1.0752   11.511   2.8262   30.339   1.7720   33.683   4.1953 -3.344706 4.554165 
1 1 1    2   38   12 o   27.449   2.7183   8.0633   0.7682   8.5248   1.1028   7.0042   2.5313   29.151   1.8916   25.748   5.0970 3.403353 5.436659 
1 1 1    2   38   13 o   67.737   1.7234   45.203   1.3163   43.708   1.8862   48.654   4.3561   66.048   1.4279   69.427   3.1372 -3.378914 3.446855 
1 1 1    2   38   14 o   28.991   2.6295   8.3903   0.8674   8.1623   1.2534   8.9026   2.8170   28.497   2.1991   29.485   4.7770 -0.9877911 5.258915 
1 1 1    2   38   15 f   22.344   3.3269   5.5079   0.8597   6.1010   1.2626   4.2424   2.6941   24.608   2.5654   20.080   6.1394 4.527983 6.653851 
1 1 1    2   38   16 o   46.261   1.7832   20.260   0.9164   18.361   1.2810   25.031   3.2195   42.794   1.4967   49.729   3.2370 -6.934124 3.566303 
1 1 1    2   38   17 o   44.077   2.3339   19.578   1.0523   19.421   1.4469   19.996   3.8584   43.991   1.6446   44.162   4.3685 -0.1715851 4.667759 
1 1 1    2   38   18 o   31.975   3.2139   11.681   1.0270   13.160   1.4930   8.4203   3.2901   36.166   2.0641   27.785   6.0873 8.380762 6.427721 
1 1 1    2   38   19 o   33.330   1.8871   11.291   0.8693   8.0548   1.6404   14.939   1.8493   28.188   2.9098   38.471   2.4035 -10.28329 3.774112 
1 1 1    2   38   20 o   33.993   1.7037   11.660   0.7904   11.545   1.3670   11.818   1.8739   33.848   2.0194   34.138   2.7447 -0.2891388 3.407482 
1 1 1    2   38   21 o   32.667   2.1757   10.878   0.9510   10.835   1.5974   10.942   2.3501   32.707   2.4420   32.627   3.6014 0.8018494E-01 4.351303 
1 1 1    2   38   22 o   29.846   2.2317   9.3367   0.9089   11.523   1.7541   6.9857   1.8862   33.671   2.6048   26.021   3.6244 7.649889 4.463304 
1 1 1    2   38   23 o   26.467   2.3835   6.9295   0.8413   5.7416   1.3486   8.8996   2.2364   23.694   2.8459   29.239   3.8244 -5.544830 4.767037 
1 1 1    2   38   24 o   47.099   1.8756   22.357   1.1868   21.068   1.9722   24.306   2.9798   45.580   2.1635   48.619   3.0645 -3.038994 3.751226 
1 1 1    2   38   25 o   49.168   1.8406   24.834   1.2674   26.352   2.4054   23.144   2.6788   50.858   2.3648   47.478   2.8211 3.380192 3.681129 
1 1 1    2   38   26 f   14.227   3.3492   1.8009   0.8485   2.8662   1.2104  -0.6973   2.8385   16.191   3.7990   12.262   5.5169 3.929534 6.698384 
1 1 1    2   38   27 o   21.179   3.1941   5.1038   0.9023   5.7692   1.5299   4.1472   2.1995   23.488   3.2567   18.871   5.4957 4.616627 6.388155 
1 1 1    2   38   28 o   26.436   2.3807   7.2630   0.8260   6.8782   1.3363   7.8858   2.1627   25.813   2.5885   27.059   3.9962 -1.246552 4.761299 
1 1 1    2   38   29 o   11.015   3.5292  -0.1659   0.9559  -0.0676   1.3640  -0.3963   3.1949   9.0896   3.9703   12.940   5.8358 -3.850750 7.058324 
1 1 1    2   38   30 o   16.388   3.7792   3.0886   0.9634   3.2410   1.4592   2.7924   2.8355   16.777   4.3230   15.998   6.2001 0.7788610 7.558436 
1 1 1    2   38   31 o   34.170   2.0936   12.067   0.9851   9.7874   1.6742   15.326   2.3931   30.491   2.7454   37.848   3.1614 -7.356676 4.187146 
1 1 1    2   38   32 o   24.211   3.5535   7.5218   1.1400   9.4710   1.9108   4.6387   2.8262   29.711   3.2156   18.711   6.3379 11.00018 7.106972 
1 1 1    2   38   33 o   31.786   2.9075   11.266   1.2839   8.5924   2.2702   14.746   2.9553   27.507   4.1266   36.065   4.0971 -8.558086 5.815088 
1 1 1    2   39    0 o   18.458   2.1054   3.4161   0.7772   3.4161   0.7772  ?   ?    18.458   2.1054  ?   ?       ?      ? 
1 1 1    2   39    1 o   59.705   1.2040   35.678   1.4377   35.678   1.4377  ?   ?    59.705   1.2040  ?   ?       ?      ? 
1 1 1    2   39    2 o   61.142   1.6912   37.923   1.1732   38.606   1.7142   36.443   3.7171   62.096   1.3803   60.187   3.0879 1.908817 3.382387 
1 1 1    2   39    3 o   71.319   1.5315   51.015   1.2563   51.007   1.8401   51.032   3.9598   71.381   1.2889   71.258   2.7785 0.1233292 3.062932 
1 1 1    2   39    4 o   55.787   1.6574   32.166   1.0459   33.758   1.5421   28.809   3.2502   58.067   1.3279   53.507   3.0371 4.560059 3.314752 
1 1 1    2   39    5 o   38.403   1.7336   14.698   0.7727   14.500   1.1336   15.123   2.4269   38.049   1.4896   38.756   3.1310 -0.7069016 3.467267 
1 1 1    2   39    6 o   15.143   3.3370   2.1435   0.6554   2.2518   0.8847   1.8340   2.5283   14.677   3.1090   15.608   5.9055 -0.9315224 6.673903 
1 1 1    2   39    7 o   40.229   1.7810   16.758   0.8458   17.778   1.2872   14.804   2.4668   42.127   1.5277   38.330   3.2178 3.797016 3.562062 
1 1 1    2   39    8 o   41.730   1.5417   16.617   0.7506   15.123   1.0813   20.008   2.4545   38.860   1.3913   44.599   2.7517 -5.739689 3.083497 
1 1 1    2   39    9 o   27.682   3.0751   8.5865   0.8336   9.4525   1.1796   6.5003   2.8416   30.698   1.9214   24.667   5.8425 6.030521 6.150289 
1 1 1    2   39   10 o   50.929   1.7448   25.744   0.9963   25.221   1.4285   26.951   3.2932   50.176   1.4235   51.682   3.1860 -1.506310 3.489553 
1 1 1    2   39   11 o   25.249   3.0871   6.4805   0.7399   6.3406   0.9923   6.8905   2.9092   25.135   1.9739   25.364   5.8502 -0.2290649 6.174209 
1 1 1    2   39   12 o   29.683   2.4423   9.3099   0.7714   9.8795   1.1059   7.9964   2.5498   31.382   1.7620   27.984   4.5557 3.398226 4.884620 
1 1 1    2   39   13 o   55.566   1.9089   31.000   1.1493   30.821   1.6251   31.433   3.9260   55.451   1.4653   55.682   3.5254 -0.2306938 3.817825 
1 1 1    2   39   14 f   15.507   3.5754   2.2710   0.7966   2.1381   1.1643   2.5590   2.5221   14.276   3.9479   16.737   5.9622 -2.461507 7.150752 
1 1 1    2   39   15 o   11.954   3.5198   0.5123   0.8293   0.8264   1.1674  -0.2580   2.8631   10.584   4.0104   13.324   5.7857 -2.739635 7.039681 
1 1 1    2   39   16 o   23.533   3.5239   5.4373   0.9077   4.8599   1.2595   6.9274   3.2502   21.922   2.8727   25.144   6.4358 -3.222019 7.047886 
1 1 1    2   39   17 o   29.981   3.6085   11.070   1.0414   13.117   1.4838   6.2515   3.4929   36.106   2.0548   23.857   6.9182 12.24915 7.216941 
1 1 1    2   39   18 f   23.873   3.6311   6.7394   0.9213   7.7445   1.2718   4.0980   3.3423   27.708   2.2950   20.039   6.8900 7.668692 7.262154 
1 1 1    2   39   19 f   47.089   2.3949   24.151   1.2496   26.803   1.8678   18.791   3.7755   51.612   1.8094   42.565   4.4349 9.047020 4.789841 
1 1 1    2   39   20 o   40.533   1.8928   16.612   1.0431   16.232   1.7848   17.145   2.5098   40.074   2.2269   40.991   3.0614 -0.9169884 3.785672 
1 1 1    2   39   21 f   15.928   3.3654   2.1954   0.8227   0.5130   1.2749   5.2562   2.3194   10.084   4.0762   21.772   5.3561 -11.68840 6.730783 
1 1 1    2   39   22 o   37.072   1.8938   14.008   0.9895   13.775   1.8801   14.266   2.0890   36.780   2.5558   37.365   2.7954 -0.5847015 3.787662 
1 1 1    2   39   23 o   17.976   3.4804   3.5610   0.8861   3.7171   1.4623   3.3208   2.2487   18.497   4.0631   17.454   5.6520 1.042965 6.960871 
1 1 1    2   39   24 o   44.280   2.0293   20.136   1.2448   20.082   2.2303   20.205   2.8170   44.349   2.5145   44.210   3.1860 0.1390686 4.058666 
1 1 1    2   39   25 o   30.592   2.3875   9.5081   0.9614   8.6323   1.5421   10.958   2.5528   29.004   2.6585   32.180   3.9665 -3.175600 4.774994 
1 1 1    2   39   26 o   28.070   3.1043   9.2764   1.0278   11.317   1.7080   6.1931   2.5805   33.177   2.5741   22.964   5.6498 10.21353 6.208558 
1 1 1    2   39   27 o   31.598   2.6728   10.529   1.1655   9.5662   2.0214   11.839   2.7525   30.130   3.3544   33.067   4.1620 -2.937325 5.345512 
1 1 1    2   39   28 o   15.401   3.7145   2.5905   0.9403   2.5651   1.5514   2.6296   2.3869   15.098   4.6675   15.704   5.7796 -0.6058559 7.428920 
1 1 1    2   39   29 o   10.870   3.6118  -1.2962   1.2319  -0.5560   1.8278  -2.8262   3.7786   9.7127   4.3953   12.027   5.7324 -2.314440 7.223557 
1 1 1    2   39   30 f   28.829   3.3806   9.8466   1.2220   10.847   2.0613   8.3896   3.0013   31.866   3.2344   25.793   5.9373 6.072470 6.761126 
1 1 1    2   39   31 o   11.260   3.5415   0.1460   0.9419   0.7373   1.2780  -1.5114   3.5819   10.186   4.0962   12.333   5.7785 -2.146222 7.083039 
1 1 1    2   39   32 f   19.664   3.3334   5.0151   0.9832   6.6509   1.5514   2.1842   2.6849   24.852   3.1212   14.476   5.8909 10.37589 6.666703 
1 1 1    2   39   33 o   11.112   3.6716  -0.9816   1.3388  -0.0154   2.0275  -2.8600   3.9414   10.531   4.7026   11.693   5.6398 -1.161424 7.343185 
1 1 1    2   40    0 o   70.083   1.2295   49.170   1.7234   49.170   1.7234  ?   ?    70.083   1.2295  ?   ?       ?      ? 
1 1 1    2   40    1 o   63.670   1.1652   40.578   1.4838   40.578   1.4838  ?   ?    63.670   1.1652  ?   ?       ?      ? 
1 1 1    2   40    2 f   60.761   1.6769   37.611   1.1762   38.587   1.7418   35.580   3.6219   62.074   1.4030   59.448   3.0463 2.626312 3.353839 
1 1 1    2   40    3 o   38.083   2.1054   15.415   0.8337   16.527   1.1858   12.780   2.8078   40.622   1.4596   35.544   3.9498 5.078156 4.210844 
1 1 1    2   40    4 o   55.226   1.6553   31.745   1.0944   34.213   1.6927   27.230   3.0966   58.445   1.4481   52.008   2.9770 6.437546 3.310545 
1 1 1    2   40    5 o   46.522   1.8682   20.888   0.9021   19.824   1.2319   23.799   3.3700   44.490   1.3844   48.553   3.4704 -4.063286 3.736349 
1 1 1    2   40    6 o   12.026   3.0788   1.1200   0.6502   1.5299   0.9769   0.3041   1.9446   12.247   3.6875   11.805   4.9315 0.4423800 6.157678 
1 1 1    2   40    7 o   32.426   2.2863   10.241   0.7651   9.7935   1.0445   11.465   2.8600   31.257   1.6708   33.596   4.2565 -2.339439 4.572661 
1 1 1    2   40    8 o   45.876   1.7285   21.022   0.9758   20.705   1.4930   21.621   2.8170   45.448   1.6425   46.305   3.0418 -0.8569946 3.456984 
1 1 1    2   40    9 o   20.097   3.0242   4.0165   0.7128   3.7018   1.0353   4.7124   2.2886   19.174   2.6997   21.021   5.4124 -1.847511 6.048362 
1 1 1    2   40   10 o   44.785   1.8815   20.160   0.9681   20.088   1.4162   20.315   3.0597   44.762   1.5819   44.807   3.4143 -0.4499054E-01 3.762942 
1 1 1    2   40   11 o   48.530   1.7959   24.269   1.0522   25.504   1.6220   21.989   2.9952   50.430   1.6082   46.629   3.2117 3.800228 3.591844 
1 1 1    2   40   12 o   56.046   1.6053   32.072   1.1186   33.288   1.7572   29.943   3.0781   57.619   1.5248   54.472   2.8254 3.147133 3.210614 
1 1 1    2   40   13 o   10.533   3.3323  -0.2955   0.7472  -0.5652   1.0322   0.4116   2.7064   7.2904   3.3008   13.776   5.7898 -6.486126 6.664613 
1 1 1    2   40   14 o   19.331   3.8151   3.4766   0.8881   2.5590   1.2380   5.8061   3.1427   15.543   3.9683   23.120   6.5170 -7.576859 7.630141 
1 1 1    2   40   15 o   21.814   3.3294   5.9482   0.8916   7.8735   1.2780   1.5053   2.9491   27.957   2.2856   15.670   6.2542 12.28653 6.658736 
1 1 1    2   40   16 o   8.9356   3.1615  -2.4986   0.8761  -1.5606   1.1366  -5.6525   3.8216   6.4631   3.0956   11.408   5.5133 -4.944989 6.322915 
1 1 1    2   40   17 o   49.649   2.2602   24.180   1.2415   22.828   1.7510   27.476   4.2670   47.639   1.8378   51.659   4.1299 -4.020054 4.520384 
1 1 1    2   40   18 o   57.814   2.1461   34.889   1.3809   36.336   2.0152   31.740   4.3868   60.117   1.6761   55.511   3.9513 4.606155 4.292120 
1 1 1    2   40   19 o   14.572   4.0636   1.4911   0.9996   1.1674   1.4039   2.2917   3.4714   11.867   4.4205   17.278   6.8200 -5.410918 8.127268 
1 1 1    2   40   20 o   41.368   3.0081   17.798   1.1960   17.735   1.6097   17.980   4.6541   41.924   1.9198   40.813   5.7018 1.111492 6.016296 
1 1 1    2   40   21 o   55.679   1.4600   31.023   1.1222   28.702   1.9507   34.167   2.6419   53.325   1.8291   58.033   2.2762 -4.708084 2.920070 
1 1 1    2   40   22 o   31.195   2.4161   9.9115   1.0346   8.9610   1.7695   11.250   2.4914   29.544   2.9946   32.846   3.7925 -3.302162 4.832276 
1 1 1    2   40   23 o   12.440   3.8262   0.2099   1.1082  -0.1812   1.7019   0.9400   3.1764   10.104   4.4240   14.775   6.2439 -4.671230 7.652314 
1 1 1    2   40   24 o   32.424   2.3494   10.995   1.0498   11.437   1.8893   10.442   2.3624   33.333   2.8339   31.515   3.7480 1.818031 4.698750 
1 1 1    2   40   25 o   35.640   2.0176   12.718   0.9155   11.560   1.4162   14.835   2.5897   33.689   2.1019   37.592   3.4445 -3.902405 4.035159 
1 1 1    2   40   26 o   27.219   2.9483   8.2999   1.0502   9.8273   1.9384   6.4942   2.2917   30.639   3.1633   23.798   4.9762 6.841646 5.896569 
1 1 1    2   40   27 o   25.969   3.2162   7.6767   1.0190   8.2145   1.6343   6.7860   2.7064   28.100   2.9080   23.838   5.7375 4.262283 6.432333 
1 1 1    2   40   28 o   11.342   3.6481  -0.4574   1.1719  -0.0860   1.8155  -1.1336   3.3055   10.290   4.5358   12.394   5.7151 -2.104272 7.296296 
1 1 1    2   40   29 o   15.360   3.7526   2.6873   1.0112   1.8831   1.9907   3.5174   2.0552   13.677   5.2209   17.044   5.3917 -3.367556 7.505214 
1 1 1    2   40   30 o   16.613   3.4234   3.2183   1.0149   4.8753   1.5913   0.3011   2.8017   20.691   3.9877   12.534   5.5657 8.156294 6.846813 
1 1 1    2   40   31 o   20.865   3.9649   5.7774   1.2796   7.3759   2.2548   3.6803   2.9583   24.879   4.7031   16.852   6.3845 8.027203 7.929710 
1 1 1    2   40   32 o   24.916   3.9995   7.8941   1.3403   7.0902   2.2979   9.0194   3.2164   24.072   4.9427   25.760   6.2891 -1.687443 7.998940 
1 1 1    2   41    0 o   41.756   1.2397   17.458   1.0353   17.458   1.0353  ?   ?    41.756   1.2397  ?   ?       ?      ? 
1 1 1    2   41    1 o   37.258   1.2698   13.901   0.9462   13.901   0.9462  ?   ?    37.258   1.2698  ?   ?       ?      ? 
1 1 1    2   41    2 o   28.012   1.4696   7.8612   0.8233   7.8612   0.8233  ?   ?    28.012   1.4696  ?   ?       ?      ? 
1 1 1    2   41    3 o   55.402   1.7658   31.673   1.0224   32.751   1.4377   29.021   3.5389   57.188   1.2570   53.615   3.3003 3.573170 3.531581 
1 1 1    2   41    4 o   41.729   1.8666   17.822   0.8773   18.321   1.2810   16.736   2.7832   42.761   1.4979   40.697   3.4194 2.063271 3.733126 
1 1 1    2   41    5 o   37.231   1.8490   13.740   0.8066   13.357   1.1858   14.555   2.5221   36.503   1.6242   37.959   3.3221 -1.456139 3.697931 
1 1 1    2   41    6 o   11.275   3.4036   0.3562   0.6523   0.2089   0.8540   0.8325   2.7617   8.0432   3.3059   14.506   5.9507 -6.462838 6.807291 
1 1 1    2   41    7 o   53.263   1.5935   28.229   0.9929   27.709   1.4623   29.328   3.0935   52.589   1.3903   53.936   2.8678 -1.346470 3.186997 
1 1 1    2   41    8 o   34.405   2.3000   11.872   0.8126   11.753   1.1182   12.187   2.9737   34.235   1.6331   34.575   4.3004 -0.3393593 4.600047 
1 1 1    2   41    9 o   22.938   2.9955   5.3428   0.7674   5.1302   1.1059   5.8245   2.5068   22.575   2.4495   23.301   5.4673 -0.7266998 5.990900 
1 1 1    2   41   10 o   39.320   2.2685   16.794   0.9474   18.536   1.3793   12.970   3.0259   42.991   1.6042   35.649   4.2440 7.341686 4.537095 
1 1 1    2   41   11 o   20.506   3.5259   4.2255   0.8347   4.0612   1.1643   4.6418   2.9491   20.055   2.9027   20.958   6.4266 -0.9029179 7.051714 
1 1 1    2   41   12 o   22.866   3.5023   4.8078   0.7574   4.1533   0.9769   7.0656   3.3700   20.306   2.4054   25.426   6.5786 -5.119509 7.004566 
1 1 1    2   41   13 o   25.799   3.0067   6.2539   0.8586   5.1640   1.2012   8.9856   3.0106   22.615   2.6556   28.982   5.3952 -6.366980 6.013344 
1 1 1    2   41   14 o   38.723   2.3379   15.660   1.0252   16.411   1.5145   14.088   3.1734   40.406   1.8741   37.040   4.2837 3.366234 4.675717 
1 1 1    2   41   15 o   36.107   2.7193   13.760   1.0071   14.306   1.4100   12.396   3.5236   37.719   1.8692   34.496   5.1072 3.222431 5.438508 
1 1 1    2   41   16 o   50.138   2.1309   25.986   1.1298   26.588   1.5944   24.521   3.8769   51.452   1.5494   48.825   3.9701 2.626633 4.261768 
1 1 1    2   41   17 o   50.359   2.2365   26.803   1.2778   28.508   1.9016   23.310   3.8953   53.224   1.7864   47.493   4.1009 5.730984 4.473056 
1 1 1    2   41   18 o   29.004   3.9527   10.259   1.1659   11.778   1.6435   6.5526   4.0120   34.095   2.4102   23.913   7.5290 10.18240 7.905349 
1 1 1    2   41   19 o   31.878   4.1912   12.225   1.0783   13.068   1.3885   9.2928   4.8261   35.982   1.9295   27.774   8.1573 8.208254 8.382366 
1 1 1    2   41   20 o   35.211   3.1135   11.828   1.1407   10.282   1.5360   16.291   4.4329   31.806   2.4146   38.615   5.7398 -6.808998 6.227037 
1 1 1    2   41   21 o   15.838   4.2292   1.8834   0.9980   0.8202   1.3578   4.8323   3.7663   10.903   4.2771   20.774   7.2973 -9.871507 8.458358 
1 1 1    2   41   22 o   12.301   4.0205  -0.2151   1.0010   0.2427   1.2534  -2.0306   4.9705   9.4141   3.9475   15.188   7.0053 -5.774053 8.040936 
1 1 1    2   41   23 o   14.150   3.2997   1.9963   0.8148   0.8940   1.6404   3.0843   1.6189   11.655   4.6599   16.644   4.6730 -4.988977 6.599377 
1 1 1    2   41   24 o   25.409   2.7966   6.6661   0.9491   5.7876   1.5391   8.0794   2.4760   23.540   3.2691   27.279   4.5383 -3.739407 5.593141 
1 1 1    2   41   25 o   34.272   2.4614   12.112   1.1677   9.4802   2.0183   15.726   2.7709   30.019   3.3617   38.525   3.5963 -8.506182 4.922857 
1 1 1    2   41   26 o   13.710   3.8919   1.4598   1.1337   1.6404   1.9446   1.2073   2.7187   13.439   5.1514   13.982   5.8354 -0.5434341 7.783887 
1 1 1    2   41   27 o   18.501   3.6744   3.9997   0.9579   3.7632   1.5575   4.3776   2.4883   18.140   4.3439   18.862   5.9275 -0.7219963 7.348756 
1 1 1    2   41   28 f   16.017   4.0317   2.9384   1.1717   3.5144   2.0521   2.1719   2.7310   17.069   5.3865   14.965   6.0003 2.104023 8.063390 
1 1 1    2   41   29 o   12.590   3.9004   0.3057   1.2923   1.4377   1.8954  -2.1197   4.0612   12.597   5.0182   12.584   5.9724 0.1278019E-01 7.800758 
1 1 1    2   41   30 o   11.362   3.6806  -0.1273   1.0945   0.1260   1.5514  -0.7342   3.7171   9.7466   4.2459   12.978   6.0133 -3.231249 7.361210 
1 1 1    2   41   31 o   24.472   3.5820   7.5136   1.2227   9.9410   2.3869   4.9643   2.5068   29.669   4.0226   19.275   5.9279 10.39376 7.163956 
1 1 1    2   42    0 o   19.154   2.0289   3.6833   0.7772   3.6833   0.7772  ?   ?    19.154   2.0289  ?   ?       ?      ? 
1 1 1    2   42    1 o   23.115   1.6746   5.3576   0.7741   5.3576   0.7741  ?   ?    23.115   1.6746  ?   ?       ?      ? 
1 1 1    2   42    2 o   37.210   1.2384   13.867   0.9216   13.867   0.9216  ?   ?    37.210   1.2384  ?   ?       ?      ? 
1 1 1    2   42    3 o   28.128   2.9248   7.9122   0.7638   7.6401   1.0168   8.7337   3.0689   27.593   1.8425   28.662   5.5517 -1.068970 5.849512 
1 1 1    2   42    4 o   48.858   1.8054   24.021   0.9663   24.005   1.3763   24.060   3.2440   48.944   1.4059   48.771   3.3258 0.1732826 3.610753 
1 1 1    2   42    5 o   49.446   1.7346   26.037   0.9751   28.692   1.4715   20.819   2.8907   53.511   1.3749   45.380   3.1850 8.130493 3.469126 
1 1 1    2   42    6 o   61.867   1.8131   40.440   1.2677   43.801   1.8924   33.620   3.8400   66.106   1.4313   57.627   3.3318 8.479641 3.626204 
1 1 1    2   42    7 o   32.534   2.7663   11.013   0.8869   11.296   1.2134   10.245   3.2963   33.547   1.8086   31.521   5.2287 2.025883 5.532653 
1 1 1    2   42    8 o   77.060   1.6549   58.136   1.4963   55.188   2.1873   64.518   4.7370   74.197   1.4740   79.923   2.9635 -5.725983 3.309815 
1 1 1    2   42    9 o   52.196   1.9695   27.089   1.2010   26.355   1.7633   28.659   3.7663   51.248   1.7204   53.144   3.5435 -1.896011 3.939016 
1 1 1    2   42   10 o   23.547   3.4253   6.4404   0.8399   7.3236   1.1704   4.1963   2.9737   26.982   2.1689   20.112   6.4982 6.869972 6.850613 
1 1 1    2   42   11 o   41.521   2.0104   16.375   0.9317   14.804   1.3056   20.291   3.2532   38.400   1.7000   44.641   3.6438 -6.241158 4.020828 
1 1 1    2   42   12 o   54.823   2.0808   30.516   1.2639   30.649   1.8155   30.210   4.1595   55.254   1.6429   54.392   3.8236 0.8621941 4.161638 
1 1 1    2   42   13 o   17.781   3.3403   3.3856   0.8523   4.4851   1.2104   0.7680   2.8815   21.044   2.8757   14.517   6.0299 6.527043 6.680569 
1 1 1    2   42   14 o   20.182   3.7013   3.6716   0.8907   2.1842   1.2411   7.4527   3.1549   14.384   4.1087   25.981   6.1578 -11.59696 7.402688 
1 1 1    2   42   15 o   60.356   1.9371   37.677   1.4167   39.358   2.1873   34.585   4.0212   62.556   1.7482   58.156   3.4573 4.400146 3.874181 
1 1 1    2   42   16 o   44.875   2.7587   22.745   1.2602   25.568   1.8186   16.374   4.1042   50.393   1.8044   39.357   5.2141 11.03633 5.517489 
1 1 1    2   42   17 o   59.772   2.2274   37.873   1.4558   39.997   2.1166   33.193   4.6633   63.038   1.6788   56.507   4.1263 6.530594 4.454760 
1 1 1    2   42   18 o   30.158   3.7277   10.066   1.0978   10.282   1.5114   9.4925   4.0120   31.832   2.3741   28.485   7.0672 3.346355 7.455315 
1 1 1    2   42   19 o   24.046   4.1113   6.4000   1.1031   6.5034   1.5053   6.1163   4.1288   25.187   2.9882   22.905   7.6604 2.282585 8.222591 
1 1 1    2   42   20 o   36.337   2.9701   13.129   1.1020   12.184   1.4930   15.793   4.2086   34.662   2.1537   38.012   5.5360 -3.349796 5.940163 
1 1 1    2   42   21 o   39.787   2.9097   15.650   1.1984   14.309   1.6282   19.390   4.5404   37.535   2.1689   42.040   5.4001 -4.505207 5.819381 
1 1 1    2   42   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   42   23 o   15.653   4.4064   2.0349   1.1389   1.6343   1.5452   3.1580   4.3315   12.943   4.6611   18.364   7.4793 -5.421465 8.812808 
1 1 1    2   42   24 f   17.307   3.6956   3.3225   0.9231   2.7464   1.4807   4.2762   2.4515   15.629   4.4954   18.985   5.8670 -3.356202 7.391210 
1 1 1    2   42   25 o   13.261   3.9536   0.9192   1.1968   1.1796   1.8954   0.4731   3.2471   12.536   5.0103   13.985   6.1171 -1.448875 7.907104 
1 1 1    2   42   26 o   13.738   3.6702   1.4137   1.0228   2.5344   1.4684  -1.1581   3.3700   14.932   4.5260   12.544   5.7790 2.388088 7.340438 
1 1 1    2   42   27 o   11.757   3.6145  -0.1429   1.1163  -1.7111   1.9139   2.0521   2.6788   8.7567   4.1317   14.756   5.9319 -5.999783 7.229007 
1 1 1    2   42   28 o   12.487   3.5400   0.1829   1.1350   2.4146   1.6466  -4.7677   3.6526   14.407   4.8377   10.568   5.1696 3.838043 7.080080 
1 1 1    2   42   29 o   23.046   3.5643   6.3836   0.9606   6.4850   1.4008   6.1624   3.0566   24.785   2.8259   21.307   6.5445 3.478193 7.128577 
1 1 1    2   42   30 o   8.5596   3.0125  -3.5188   1.1253  -2.2886   1.6251  -6.2884   3.6587   7.3079   3.5450   9.8113   4.8716 -2.503365 6.024925 
1 1 1    2   42   31 o   12.846   4.0111   0.7283   1.3922   1.4807   2.1381  -0.6758   3.9905   12.716   5.2294   12.977   6.0836 -0.2604342 8.022242 
1 1 1    2   43    0 o   48.078   1.3099   23.160   1.2595   23.160   1.2595  ?   ?    48.078   1.3099  ?   ?       ?      ? 
1 1 1    2   43    1 o   9.1883   3.3470   0.6973   0.7987   0.6973   0.7987  ?   ?    9.1883   3.3470  ?   ?       ?      ? 
1 1 1    2   43    2 o   9.0748   3.2366   0.7127   0.7434   0.7127   0.7434  ?   ?    9.0748   3.2366  ?   ?       ?      ? 
1 1 1    2   43    3 o   29.029   3.0101   8.7963   0.7994   8.8596   1.0721   8.6108   3.1427   29.710   1.8043   28.348   5.7435 1.362171 6.020217 
1 1 1    2   43    4 o   31.307   2.5011   10.112   0.8189   10.340   1.1489   9.5447   2.8508   32.098   1.7897   30.516   4.6710 1.581432 5.002115 
1 1 1    2   43    5 o   31.969   2.7173   10.393   0.8366   10.393   1.1244   10.393   3.2686   32.181   1.7469   31.758   5.1462 0.4235210 5.434603 
1 1 1    2   43    6 o   9.4200   3.0245  -0.5430   0.7219  -0.3441   1.0506  -0.9800   2.3071   7.7334   3.4243   11.107   4.9864 -3.373242 6.048947 
1 1 1    2   43    7 o   35.814   2.1507   13.309   0.8665   13.879   1.2718   12.091   2.7187   37.187   1.7100   34.441   3.9469 2.746494 4.301435 
1 1 1    2   43    8 o   47.810   1.8776   23.442   1.0714   24.223   1.6282   21.940   3.1334   49.127   1.6571   46.492   3.3699 2.635395 3.755262 
1 1 1    2   43    9 o   44.184   2.0062   19.214   1.0411   18.242   1.5237   21.310   3.2870   42.615   1.7878   45.753   3.5921 -3.138103 4.012415 
1 1 1    2   43   10 o   15.294   3.6893   2.0194   0.8572   2.5866   1.1551   0.3871   3.3239   15.617   3.7415   14.970   6.3595 0.6473427 7.378538 
1 1 1    2   43   11 o   37.058   2.6305   13.621   1.0144   13.111   1.3947   14.979   3.7202   36.106   1.9314   38.010   4.8938 -1.903408 5.261085 
1 1 1    2   43   12 o   33.045   2.5217   10.993   0.8243   10.813   1.1151   11.502   3.1611   32.804   1.6997   33.287   4.7483 -0.4827614 5.043320 
1 1 1    2   43   13 o   43.725   2.2616   20.377   0.9419   21.357   1.2810   17.658   3.5574   46.131   1.3885   41.319   4.3047 4.811680 4.523117 
1 1 1    2   43   14 f   14.845   4.0543   1.1258   0.8937  -0.0123   1.1858   4.6080   3.6280   8.7998   3.7701   20.891   7.1788 -12.09110 8.108615 
1 1 1    2   43   15 o   32.900   3.2588   12.971   1.0574   15.305   1.5636   8.0978   3.2655   38.946   2.0075   26.854   6.2008 12.09163 6.517675 
1 1 1    2   43   16 o   58.432   2.5124   37.895   1.5704   42.320   2.3132   28.539   4.8906   64.806   1.7847   52.059   4.6972 12.74722 5.024838 
1 1 1    2   43   17 o   31.627   3.9794   11.863   1.1598   12.823   1.5790   9.2068   4.3684   35.569   2.2196   27.685   7.6431 7.883831 7.958846 
1 1 1    2   43   18 o   26.018   3.5296   6.4474   1.0196   4.9213   1.4131   10.402   3.6618   21.862   3.2319   30.174   6.2759 -8.311646 7.059165 
1 1 1    2   43   19 o   19.209   4.4628   3.5102   1.1135   2.2671   1.5299   6.8352   4.0919   14.602   4.6552   23.816   7.6155 -9.213698 8.925624 
1 1 1    2   43   20 o   34.030   3.1662   11.723   1.2010   10.712   1.6957   14.177   4.1165   32.357   2.6204   35.704   5.7647 -3.347626 6.332308 
1 1 1    2   43   21 o   21.014   4.7721   4.2251   1.0660   3.3178   1.3302   7.8858   5.3668   17.413   3.9148   24.615   8.7044 -7.202295 9.544207 
1 1 1    2   43   22 o   15.141   4.3795   1.7182   1.1893   1.2534   1.6558   2.9030   4.2209   12.301   4.7440   17.981   7.3631 -5.679838 8.759055 
1 1 1    2   43   23 o   12.225   4.1913  -0.9920   1.1793  -0.9677   1.4899  -1.0844   5.6555   8.3147   3.8352   16.136   7.4538 -7.820873 8.382536 
1 1 1    2   43   24 f   19.005   4.7065   3.8766   1.2519   3.6372   1.6435   4.6418   5.2531   17.873   4.5777   20.137   8.2248 -2.264704 9.412919 
1 1 1    2   43   25 o   16.482   4.6605   2.5538   1.2712   1.6650   1.7388   4.9705   4.7278   13.094   4.9112   19.869   7.9222 -6.774654 9.321004 
1 1 1    2   43   26 o   11.321   3.3936   0.6081   0.8535   0.2796   1.3363   1.1889   2.3624   9.5225   4.0383   13.120   5.4552 -3.597221 6.787263 
1 1 1    2   43   27 o   10.271   3.4736  -1.8263   1.2390  -1.5944   1.9046  -2.2579   3.5451   8.7670   4.1322   11.776   5.5846 -3.008769 6.947170 
1 1 1    2   43   28 o   14.171   3.8941   2.0277   1.0566   1.4746   1.7172   2.9123   2.7464   12.468   4.8265   15.875   6.1124 -3.407516 7.788225 
1 1 1    2   43   29 o   26.509   3.5055   8.3765   1.1866   8.0671   1.9323   8.8689   3.0751   27.074   3.5685   25.944   6.0349 1.130587 7.010974 
1 1 1    2   43   30 f   14.093   3.8368   2.2663   1.0776   1.9907   2.0613   2.5682   2.2579   13.525   5.2772   14.661   5.5710 -1.136050 7.673626 
1 1 1    2   44    0 o   8.4536   3.3473   0.3994   0.8387   0.3994   0.8387  ?   ?    8.4536   3.3473  ?   ?       ?      ? 
1 1 1    2   44    1 o   50.689   1.2939   25.746   1.3117   25.746   1.3117  ?   ?    50.689   1.2939  ?   ?       ?      ? 
1 1 1    2   44    2 o   43.855   1.3519   19.277   1.1858   19.277   1.1858  ?   ?    43.855   1.3519  ?   ?       ?      ? 
1 1 1    2   44    3 o   24.684   1.6179   6.1133   0.7987   6.1133   0.7987  ?   ?    24.684   1.6179  ?   ?       ?      ? 
1 1 1    2   44    4 o   51.135   1.9538   26.399   1.0766   26.382   1.5206   26.441   3.6864   51.289   1.4824   50.982   3.6154 0.3076248 3.907533 
1 1 1    2   44    5 o   23.920   3.3601   5.8634   0.7563   5.7293   0.9984   6.2822   3.1181   23.865   2.0918   23.976   6.3863 -0.1110573 6.720117 
1 1 1    2   44    6 o   36.619   2.6244   13.737   0.9500   13.818   1.2933   13.514   3.5789   37.093   1.7433   36.144   4.9509 0.9492416 5.248824 
1 1 1    2   44    7 o   51.668   1.8806   26.489   1.1038   25.700   1.5913   28.275   3.6035   50.605   1.5723   52.731   3.4168 -2.125542 3.761233 
1 1 1    2   44    8 o   47.155   2.1491   21.519   1.0612   20.235   1.4531   24.997   3.9352   44.896   1.6183   49.413   3.9819 -4.517773 4.298215 
1 1 1    2   44    9 o   13.117   3.4819   1.3410   0.7606   1.2503   1.1090   1.5391   2.4207   11.532   3.9684   14.703   5.7225 -3.170963 6.963843 
1 1 1    2   44   10 o   16.435   2.9581   2.8968   0.7640   4.3776   1.1244  -0.2427   2.3839   20.792   2.7038   12.077   5.2623 8.715025 5.916262 
1 1 1    2   44   11 o   45.881   2.5126   22.321   1.1938   23.378   1.6835   19.744   4.1042   48.215   1.7458   43.548   4.7123 4.666893 5.025250 
1 1 1    2   44   12 o   53.903   2.2276   29.784   1.2423   29.998   1.7265   29.236   4.4298   54.636   1.5800   53.170   4.1657 1.466293 4.455261 
1 1 1    2   44   13 o   11.260   3.7537  -0.8830   0.8671  -1.2657   1.1151   0.4547   3.8984   6.6688   3.1487   15.852   6.8151 -9.182962 7.507349 
1 1 1    2   44   14 o   19.238   3.6966   3.9981   1.0609   5.4344   1.4807   0.3686   3.7417   23.035   3.2140   15.440   6.6580 7.595623 7.393128 
1 1 1    2   44   15 o   42.399   3.1662   18.828   1.3229   18.758   1.8002   19.022   4.9889   43.068   2.0900   41.730   5.9777 1.338001 6.332495 
1 1 1    2   44   16 o   30.443   3.5130   10.146   1.1178   10.316   1.5974   9.7505   3.7233   31.838   2.5087   29.049   6.5629 2.789734 7.026014 
1 1 1    2   44   17 o   18.690   3.3571   3.9944   0.9111   5.7293   1.2073  -1.3425   3.7140   23.713   2.5457   13.667   6.2130 10.04607 6.714273 
1 1 1    2   44   18 o   14.982   4.3210   1.2505   1.1010   0.1843   1.5084   4.1318   4.0765   10.100   4.2871   19.864   7.5037 -9.763675 8.642064 
1 1 1    2   44   19 o   18.686   4.0589   3.6666   0.9659   3.9014   1.2595   2.8938   4.1441   19.110   3.4190   18.262   7.3628 0.8479099 8.117878 
1 1 1    2   44   20 o   13.485   3.7820   0.9390   1.0703   2.0890   1.5176  -1.8125   3.6311   14.047   4.6442   12.922   5.9704 1.125458 7.564079 
1 1 1    2   44   21 o   14.320   4.2790   1.2306   1.1603   1.2657   1.5667   1.1305   4.4728   12.158   4.6345   16.481   7.1944 -4.323048 8.557938 
1 1 1    2   44   22 o   20.352   4.9103   4.5036   1.3104   3.7509   1.7295   6.8567   5.4067   18.117   4.7247   22.586   8.6094 -4.469271 9.820661 
1 1 1    2   44   23 o   20.976   4.7734   4.2548   1.2133   2.1473   1.6097   10.706   4.9275   14.122   4.7832   27.830   8.2621 -13.70739 9.546774 
1 1 1    2   44   24 o   19.796   4.7850   3.9151   1.2586   1.7541   1.7050   10.009   4.8077   13.234   4.8830   26.358   8.2305 -13.12436 9.569965 
1 1 1    2   44   25 o   26.859   4.5629   9.4705   1.2564   9.8120   1.6251   8.3067   5.5388   30.685   2.6480   23.033   8.7331 7.652515 9.125767 
1 1 1    2   44   26 o   23.919   4.8242   6.4224   1.3204   4.0120   1.7725   13.461   5.1763   18.320   4.7856   29.518   8.3779 -11.19803 9.648376 
1 1 1    2   44   27 o   14.152   4.6092   0.5909   1.5023  -0.5437   2.0552   3.6741   5.5849   10.203   4.6340   18.101   7.9691 -7.897842 9.218464 
1 1 1    2   44   28 o   13.421   3.7402   1.6309   1.0873   2.4484   1.7541   0.2980   2.8600   14.375   4.9867   12.467   5.5757 1.907586 7.480312 
1 1 1    2   44   29 o   17.017   4.2726   3.7902   1.2500   3.2379   2.1105   4.5926   3.0659   15.969   5.4765   18.066   6.5597 -2.096892 8.545248 
1 1 1    2   45    0 o   60.133   1.2899   36.246   1.5514   36.246   1.5514  ?   ?    60.133   1.2899  ?   ?       ?      ? 
1 1 1    2   45    1 o   25.970   1.7389   6.7738   0.9032   6.7738   0.9032  ?   ?    25.970   1.7389  ?   ?       ?      ? 
1 1 1    2   45    2 o   22.029   2.0081   4.8814   0.8847   4.8814   0.8847  ?   ?    22.029   2.0081  ?   ?       ?      ? 
1 1 1    2   45    3 o   34.105   1.4457   11.667   0.9861   11.667   0.9861  ?   ?    34.105   1.4457  ?   ?       ?      ? 
1 1 1    2   45    4 o   31.177   2.3752   10.075   0.8280   10.393   1.2073   9.3819   2.6358   32.153   1.8774   30.201   4.3637 1.951218 4.750412 
1 1 1    2   45    5 o   28.771   2.7443   8.8757   0.8070   9.2989   1.1520   7.8858   2.6941   30.410   1.8941   27.131   5.1514 3.278973 5.488545 
1 1 1    2   45    6 o   12.334   3.2879   1.0197   0.7056   1.5391   0.9708  -0.3625   2.5835   12.210   3.6758   12.457   5.4526 -0.2469568 6.575874 
1 1 1    2   45    7 o   19.993   3.2246   4.3100   0.7768   4.5957   1.1397   3.6987   2.4392   21.308   2.6744   18.678   5.8685 2.629866 6.449109 
1 1 1    2   45    8 o   31.368   2.4516   10.199   0.8737   10.457   1.2841   9.6491   2.7341   32.222   1.9926   30.514   4.4801 1.708197 4.903230 
1 1 1    2   45    9 o   14.092   3.6539   1.5714   0.8290   1.9630   1.1305   0.4946   3.1089   13.647   3.9288   14.537   6.1619 -0.8904619 7.307894 
1 1 1    2   45   10 o   12.097   3.5968   0.5096   0.8267   0.1444   1.1643   1.4039   2.8508   9.0181   3.7941   15.176   6.1117 -6.158209 7.193580 
1 1 1    2   45   11 o   16.921   2.9826   3.0004   0.8396   5.0504   1.1704  -2.2026   2.9706   22.305   2.6237   11.538   5.3573 10.76782 5.965271 
1 1 1    2   45   12 f   20.350   3.6904   4.2635   0.8960   4.0612   1.2534   4.7708   3.1427   19.925   3.1453   20.776   6.6770 -0.8517265 7.380765 
1 1 1    2   45   13 o   16.547   3.6174   2.5274   0.9719   3.9076   1.2964  -1.6067   3.8830   19.195   3.5072   13.900   6.3278 5.295356 7.234775 
1 1 1    2   45   14 o   12.132   3.8955  -0.3129   1.0586   0.2857   1.3978  -2.1811   4.3622   9.9857   4.1769   14.278   6.5767 -4.292123 7.791021 
1 1 1    2   45   15 o   32.275   4.1043   14.533   1.1657   17.470   1.5729   6.1225   4.5035   41.587   1.8910   22.962   7.9878 18.62485 8.208628 
1 1 1    2   45   16 o   16.138   3.9186   2.4426   1.0158   3.0966   1.4039   0.7311   3.6741   16.831   4.1834   15.444   6.6272 1.387219 7.837161 
1 1 1    2   45   17 o   23.821   3.8708   5.2864   1.0544   3.0689   1.4531   11.151   3.8431   16.701   4.3191   30.941   6.4248 -14.23940 7.741623 
1 1 1    2   45   18 o   12.793   3.8754   0.7337   0.8958   0.6666   1.1827   0.9431   3.6925   10.062   3.9779   15.524   6.6521 -5.462016 7.750733 
1 1 1    2   45   19 o   34.460   3.3569   12.573   1.1778   11.956   1.6374   14.153   4.1963   34.198   2.3940   34.722   6.2726 -0.5242996 6.713896 
1 1 1    2   45   20 o   11.019   3.7046  -1.2149   1.1011  -0.5315   1.4653  -3.2809   4.4298   8.7979   3.9608   13.240   6.2617 -4.441588 7.409269 
1 1 1    2   45   21 o   12.472   4.0134   0.0177   1.1385   0.0860   1.5421  -0.1751   4.3499   9.8974   4.2712   15.046   6.7961 -5.148163 8.026826 
1 1 1    2   45   22 f   36.209   3.6172   14.211   1.4161   13.200   2.0244   16.564   4.7124   35.659   2.8386   36.759   6.6543 -1.099873 7.234484 
1 1 1    2   45   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   45   24 o   11.329   3.8997  -1.3077   1.1902  -1.1889   1.5575  -1.6927   5.0473   8.1919   3.8328   14.466   6.7926 -6.274246 7.799383 
1 1 1    2   45   25 o   26.720   4.8858   10.066   1.5369   10.482   1.9814   8.6292   6.8506   31.338   3.1614   22.102   9.2461 9.236437 9.771598 
1 1 1    2   45   26 o   19.881   4.6218   4.8991   1.5213   5.8829   1.9599   1.4868   6.7983   22.457   4.5225   17.304   8.0617 5.153280 9.243580 
1 1 1    2   45   27 o   15.720   4.4611   2.6205   1.1819   2.4330   1.5237   3.2686   5.2685   14.328   4.6536   17.112   7.6125 -2.784173 8.922225 
1 1 1    2   45   28 o   24.976   4.3983   8.9403   1.3793   9.6553   1.8678   6.9212   5.2746   29.906   3.1228   20.047   8.2238 9.858408 8.796700 
1 1 1    2   46    0 o   42.246   1.3271   17.901   1.1213   17.901   1.1213  ?   ?    42.246   1.3271  ?   ?       ?      ? 
1 1 1    2   46    1 o   11.810   3.5145   1.4438   0.8909   1.4438   0.8909  ?   ?    11.810   3.5145  ?   ?       ?      ? 
1 1 1    2   46    2 o   14.753   3.1065   2.2948   0.8878   2.2948   0.8878  ?   ?    14.753   3.1065  ?   ?       ?      ? 
1 1 1    2   46    3 o   21.793   2.0017   4.7831   0.8724   4.7831   0.8724  ?   ?    21.793   2.0017  ?   ?       ?      ? 
1 1 1    2   46    4 o   14.575   3.3643   2.2518   0.9615   2.2518   0.9615  ?   ?    14.575   3.3643  ?   ?       ?      ? 
1 1 1    2   46    5 o   40.800   2.1276   16.796   0.9894   16.573   1.4377   17.286   3.1734   40.592   1.7709   41.008   3.8692 -0.4158058 4.255255 
1 1 1    2   46    6 o   29.312   3.3209   9.1123   0.8483   9.1300   1.1151   9.0562   3.5451   30.117   1.8513   28.507   6.3786 1.609756 6.641799 
1 1 1    2   46    7 o   29.821   3.2069   9.3071   0.8673   9.2191   1.1551   9.5723   3.4806   30.253   1.9090   29.390   6.1230 0.8631649 6.413709 
1 1 1    2   46    8 o   16.243   3.2572   2.6706   0.8245   3.7110   1.1827   0.2765   2.7218   19.069   3.1011   13.417   5.7290 5.651917 6.514449 
1 1 1    2   46    9 f   41.510   2.4771   17.359   1.0928   16.887   1.5237   18.558   3.8646   40.933   1.8612   42.086   4.5913 -1.152966 4.954161 
1 1 1    2   46   10 o   27.512   3.2402   6.3365   0.9430   4.3100   1.2380   12.813   3.9567   20.542   3.0134   34.483   5.7373 -13.94091 6.480487 
1 1 1    2   46   11 f   30.259   3.2105   9.9405   0.9475   10.171   1.3148   9.3450   3.3915   31.720   2.0725   28.799   6.0773 2.921011 6.420939 
1 1 1    2   46   12 o   21.906   4.2806   4.4434   0.9966   3.2256   1.2995   8.4511   4.2762   17.288   3.8574   26.524   7.6429 -9.236645 8.561112 
1 1 1    2   46   13 o   12.186   3.7068   0.2311   1.0027   0.8940   1.4100  -1.4008   3.4714   11.205   4.3661   13.167   5.9915 -1.962380 7.413560 
1 1 1    2   46   14 o   16.948   4.1100   2.7982   0.9962   2.5006   1.3947   3.5420   3.4867   15.182   4.3616   18.715   6.9674 -3.532945 8.219985 
1 1 1    2   46   15 o   16.019   3.7599   2.3716   0.9886   3.3700   1.3425  -0.4178   3.7509   17.610   3.9143   14.429   6.4208 3.181643 7.519853 
1 1 1    2   46   16 o   23.214   4.4059   6.0112   1.1257   6.1256   1.4561   5.6218   4.9613   24.382   2.9861   22.046   8.2905 2.335909 8.811858 
1 1 1    2   46   17 o   14.106   4.0472   1.3805   0.9257   1.3855   1.2042   1.3640   4.0028   11.873   4.1305   16.339   6.9611 -4.465638 8.094342 
1 1 1    2   46   18 o   25.479   4.3673   7.5451   1.1786   7.5663   1.5636   7.4803   4.7862   27.051   2.8902   23.907   8.2425 3.144270 8.734519 
1 1 1    2   46   19 o   16.057   3.8776   2.4306   0.9167   3.0536   1.1612   0.0952   4.3530   16.722   3.5762   15.392   6.8814 1.330089 7.755182 
1 1 1    2   46   20 o   15.545   4.5690   1.7601   1.2731   2.0398   1.6435   0.7987   5.6494   13.884   4.8259   17.206   7.7597 -3.321250 9.137982 
1 1 1    2   46   21 o   20.130   4.6528   4.0602   1.0761   2.8846   1.3855   8.1500   4.8200   16.013   4.2532   24.248   8.2768 -8.234478 9.305679 
1 1 1    2   46   22 o   13.320   4.1426   0.9949   0.8129   0.7619   0.9800   2.1289   4.7677   9.6128   3.6650   17.028   7.4305 -7.415384 8.285223 
1 1 1    2   46   23 o   15.849   4.5512   2.1380   1.1475   2.3685   1.4008   1.0936   6.3467   14.409   4.4314   17.289   7.9509 -2.879663 9.102453 
1 1 1    2   46   24 o   11.651   3.7770  -0.5550   1.1450   0.7342   1.4807  -4.9521   5.0504   10.645   4.3604   12.657   6.1685 -2.012301 7.554027 
1 1 1    2   46   25 o   13.352   3.7395   0.8536   0.9517   2.1504   1.1551  -5.2163   5.4067   13.729   3.9774   12.974   6.3336 0.7555771 7.478909 
1 1 1    2   46   26 o   19.977   4.9009   4.7607   1.1827   3.4621   1.4961   9.6614   5.6463   17.069   4.3649   22.884   8.7762 -5.815079 9.801777 
1 1 1    2   46   27 o   21.056   4.5292   6.2755   1.5698   7.2468   2.1658   3.7171   5.7047   24.696   4.5559   17.417   7.8294 7.279108 9.058474 
1 1 1    2   47    0 o   27.462   1.6835   7.5848   0.9247   7.5848   0.9247  ?   ?    27.462   1.6835  ?   ?       ?      ? 
1 1 1    2   47    1 f   9.5775   3.3955   0.8202   0.8172   0.8202   0.8172  ?   ?    9.5775   3.3955  ?   ?       ?      ? 
1 1 1    2   47    2 o   33.800   1.5860   11.483   1.0721   11.483   1.0721  ?   ?    33.800   1.5860  ?   ?       ?      ? 
1 1 1    2   47    3 o   45.092   1.4238   20.420   1.2841   20.420   1.2841  ?   ?    45.092   1.4238  ?   ?       ?      ? 
1 1 1    2   47    4 o   18.366   2.5089   3.4191   0.9216   3.4191   0.9216  ?   ?    18.366   2.5089  ?   ?       ?      ? 
1 1 1    2   47    5 o   29.155   3.1265   7.9946   0.8777   6.8997   1.1581   11.422   3.6250   26.124   2.2166   32.187   5.8469 -6.062267 6.252934 
1 1 1    2   47    6 o   22.263   3.6241   4.6599   0.8993   3.4191   1.2349   7.9841   3.3085   17.939   3.5687   26.587   6.3088 -8.647755 7.248176 
1 1 1    2   47    7 o   13.558   3.7254   1.3030   0.8223   1.5084   1.0998   0.6943   3.2594   12.197   3.9529   14.919   6.3158 -2.721854 7.450788 
1 1 1    2   47    8 o   20.501   3.7944   4.7798   0.9239   5.6279   1.2042   1.9845   3.9690   23.533   2.5586   17.469   7.1445 6.063641 7.588862 
1 1 1    2   47    9 o   19.408   4.2210   3.6958   0.9645   3.3208   1.2626   4.9091   4.0858   17.592   3.7048   21.223   7.5857 -3.630339 8.442061 
1 1 1    2   47   10 o   27.474   3.8227   9.2775   1.0496   10.549   1.4561   5.9935   3.7601   32.250   2.2575   22.699   7.3045 9.551847 7.645369 
1 1 1    2   47   11 o   30.399   3.6359   11.677   1.0465   13.750   1.4838   6.7154   3.5512   36.871   2.0121   23.927   6.9878 12.94389 7.271774 
1 1 1    2   47   12 o   18.029   3.3517   3.5418   0.9526   5.2408   1.3332  -0.7096   3.3362   22.602   2.9494   13.456   6.0197 9.146849 6.703364 
1 1 1    2   47   13 f   27.832   3.6438   8.6040   1.0348   8.7275   1.4438   8.2913   3.6526   29.261   2.4672   26.402   6.8572 2.859116 7.287532 
1 1 1    2   47   14 o   26.516   3.7057   8.2289   1.0470   8.9180   1.4930   6.6109   3.5051   29.548   2.5264   23.484   6.9676 6.064199 7.411485 
1 1 1    2   47   15 o   26.978   3.7629   6.6516   1.0370   4.7401   1.3670   12.657   4.2947   21.386   3.1961   32.570   6.8134 -11.18384 7.525787 
1 1 1    2   47   16 o   14.133   4.0979  -1.6344   0.9545  -4.0673   1.2288   6.8321   4.2762   5.0022   2.5288   23.264   7.7960 -18.26140 8.195884 
1 1 1    2   47   17 o   23.944   4.3867   6.6320   1.2270   6.6079   1.6620   6.7000   4.6879   25.130   3.3067   22.757   8.1263 2.372681 8.773333 
1 1 1    2   47   18 o   16.335   4.4845   2.3042   0.9867   2.1197   1.2165   3.0966   5.2224   13.880   4.1015   18.789   7.9764 -4.909045 8.969101 
1 1 1    2   47   19 o   16.819   4.5774   2.5500   1.1259   1.4746   1.4991   5.7938   4.5220   12.428   4.5797   21.210   7.9270 -8.782044 9.154834 
1 1 1    2   47   20 o   17.813   4.3715   2.5583   1.1199   0.3103   1.5329   8.6538   4.1564   10.211   4.3275   25.415   7.5969 -15.20419 8.742992 
1 1 1    2   47   21 o   12.140   3.9093  -0.6695   1.1646   0.9738   1.4531  -7.3052   5.8675   11.163   4.4105   13.118   6.4558 -1.954938 7.818535 
1 1 1    2   47   22 f   17.173   4.3874   3.1005   1.0934   3.2164   1.3793   2.6573   5.2746   16.774   4.1329   17.573   7.7405 -0.7993565 8.774809 
1 1 1    2   47   23 o   10.225   3.5863  -1.0491   0.8866  -0.6728   1.0875  -2.7095   4.7985   7.1225   3.2819   13.327   6.3777 -6.204908 7.172629 
1 1 1    2   47   24 o   25.291   4.4829   7.7696   1.3497   6.7400   1.9016   10.288   4.6510   24.745   3.8423   25.837   8.1008 -1.091669 8.965792 
1 1 1    2   47   25 o   18.262   4.3578   4.0701   1.3561   4.9459   1.7572   1.1090   5.9412   20.440   4.4234   16.083   7.5097 4.357231 8.715595 
1 1 1    2   47   26 o   20.111   4.5432   5.3261   1.2934   4.5097   1.8708   7.1547   4.1902   19.128   4.8750   21.095   7.6679 -1.966785 9.086368 
1 1 1    2   48    0 o   20.598   2.4011   4.3008   0.9892   4.3008   0.9892  ?   ?    20.598   2.4011  ?   ?       ?      ? 
1 1 1    2   48    1 o   6.8235   3.0673  -0.3963   0.8755  -0.3963   0.8755  ?   ?    6.8235   3.0673  ?   ?       ?      ? 
1 1 1    2   48    2 o   38.086   1.5164   14.586   1.1551   14.586   1.1551  ?   ?    38.086   1.5164  ?   ?       ?      ? 
1 1 1    2   48    3 o   14.243   3.3068   2.1627   0.9247   2.1627   0.9247  ?   ?    14.243   3.3068  ?   ?       ?      ? 
1 1 1    2   48    4 o   9.7350   3.4524   0.8571   0.8448   0.8571   0.8448  ?   ?    9.7350   3.4524  ?   ?       ?      ? 
1 1 1    2   48    5 o   6.7804   3.0885  -0.5622   0.9277  -0.5622   0.9277  ?   ?    6.7804   3.0885  ?   ?       ?      ? 
1 1 1    2   48    6 o   9.4971   3.0759  -0.5723   0.7275   0.0553   0.9861  -2.3378   2.7740   8.1398   3.4611   10.854   5.0857 -2.714688 6.151727 
1 1 1    2   48    7 o   10.696   3.4244  -0.3864   0.8360   0.3533   1.0967  -2.7587   3.5174   9.1630   3.7529   12.228   5.7290 -3.065410 6.848743 
1 1 1    2   48    8 o   13.418   3.7445   1.2254   0.8140   0.7557   1.1182   2.4822   2.9921   10.144   3.9014   16.692   6.3925 -6.548899 7.488954 
1 1 1    2   48    9 o   32.375   3.3883   10.972   1.0450   10.592   1.4131   12.048   4.0120   32.323   2.1859   32.427   6.4144 -0.1042213 6.776667 
1 1 1    2   48   10 o   22.882   3.7313   5.2266   1.0305   3.6895   1.4961   8.6292   3.3116   18.392   4.1635   27.372   6.1932 -8.979362 7.462626 
1 1 1    2   48   11 o   16.657   4.2760   2.4632   0.9554   1.9599   1.2534   4.0765   4.0182   13.571   4.1953   19.743   7.4522 -6.171391 8.551971 
1 1 1    2   48   12 f   34.268   3.1473   12.788   1.0953   13.028   1.5514   12.211   3.7263   35.813   2.1659   32.723   5.9103 3.090973 6.294630 
1 1 1    2   48   13 o   26.567   3.6982   8.3769   1.0493   9.2068   1.5022   6.4543   3.4806   30.012   2.5027   23.121   6.9601 6.890526 7.396406 
1 1 1    2   48   14 o   16.705   4.1021   2.7613   0.9722   2.4975   1.3302   3.4775   3.6127   15.062   4.2380   18.348   7.0249 -3.286213 8.204234 
1 1 1    2   48   15 o   21.757   4.3731   4.8023   1.1355   3.1857   1.5636   9.0900   4.1472   16.843   4.5389   26.672   7.4762 -9.829058 8.746175 
1 1 1    2   48   16 o   26.608   4.2038   7.8749   1.1687   7.3451   1.5821   9.3727   4.4728   26.592   2.9748   26.625   7.8637 -0.3295517E-01 8.407528 
1 1 1    2   48   17 o   11.280   3.8556  -1.3881   1.0293  -2.1105   1.3517   0.9185   4.3162   6.6731   3.2359   15.887   6.9995 -9.213587 7.711286 
1 1 1    2   48   18 o   13.209   4.1323   0.5602   1.1549   0.3901   1.5852   1.0168   4.2547   10.505   4.4236   15.913   6.9811 -5.408964 8.264580 
1 1 1    2   48   19 o   9.1596   3.1785  -2.6437   1.0394  -1.2319   1.4070  -6.6355   3.9782   7.6894   3.6062   10.630   5.2351 -2.940431 6.356966 
1 1 1    2   48   20 o   13.385   4.4023   0.4266   1.0887  -0.0922   1.3548   2.5498   5.5450   8.9747   3.9382   17.795   7.8747 -8.819990 8.804517 
1 1 1    2   48   21 o   15.120   4.3727   2.0631   1.2307   1.9384   1.6957   2.3931   4.4882   13.498   4.8808   16.742   7.2567 -3.244215 8.745353 
1 1 1    2   48   22 o   12.737   4.0457  -0.6737   1.3950   1.4715   1.7848  -8.3497   6.3867   12.513   4.9048   12.960   6.4354 -0.4474545 8.091419 
1 1 1    2   48   23 o   12.143   3.8713  -0.2357   1.1500   1.0783   1.4623  -5.0749   5.3852   11.271   4.4335   13.015   6.3476 -1.743679 7.742599 
1 1 1    2   48   24 o   8.9272   4.0297  -0.3779   1.5268  -0.3779   1.5268  ?   ?    8.9272   4.0297  ?   ?       ?      ? 
1 1 1    2   48   25 o   10.350   4.6623  -0.2304   2.0337  -0.2304   2.0337  ?   ?    10.350   4.6623  ?   ?       ?      ? 
1 1 1    2   49    0 o   31.788   1.6670   10.184   1.0598   10.184   1.0598  ?   ?    31.788   1.6670  ?   ?       ?      ? 
1 1 1    2   49    1 o   12.253   3.5380   1.5913   0.9155   1.5913   0.9155  ?   ?    12.253   3.5380  ?   ?       ?      ? 
1 1 1    2   49    2 o   24.726   2.0189   6.1839   0.9984   6.1839   0.9984  ?   ?    24.726   2.0189  ?   ?       ?      ? 
1 1 1    2   49    3 o   42.350   1.5560   18.057   1.3179   18.057   1.3179  ?   ?    42.350   1.5560  ?   ?       ?      ? 
1 1 1    2   49    4 o   21.285   2.3093   4.5988   0.9830   4.5988   0.9830  ?   ?    21.285   2.3093  ?   ?       ?      ? 
1 1 1    2   49    5 o   29.779   1.8156   8.9518   1.0813   8.9518   1.0813  ?   ?    29.779   1.8156  ?   ?       ?      ? 
1 1 1    2   49    6 o   23.201   3.7278   5.4422   0.8498   4.9582   1.1121   7.0103   3.6035   22.061   2.5205   24.341   7.0167 -2.279940 7.455620 
1 1 1    2   49    7 o   18.550   3.8511   3.5070   0.8890   3.0474   1.2349   4.6879   3.1734   16.784   3.7712   20.316   6.7159 -3.532343 7.702255 
1 1 1    2   49    8 o   36.823   2.7521   13.008   1.0551   11.508   1.4254   17.283   4.0612   33.684   2.1159   39.962   5.0813 -6.278557 5.504198 
1 1 1    2   49    9 o   19.999   3.5246   4.6931   0.8847   5.5726   1.2257   2.4115   3.1795   23.342   2.6256   16.655   6.5419 6.687181 7.049127 
1 1 1    2   49   10 o   14.244   4.1560   1.2889   0.9628   0.9339   1.2657   2.4177   4.0243   10.889   4.1612   17.599   7.1953 -6.709804 8.311950 
1 1 1    2   49   11 o   29.544   3.5351   9.5190   1.0384   9.3850   1.4346   9.8703   3.7601   30.332   2.3649   28.756   6.6631 1.576269 7.070277 
1 1 1    2   49   12 o   11.838   3.7082   0.1210   0.9730   0.4946   1.3332  -0.8878   3.6004   10.099   4.1373   13.577   6.1552 -3.478580 7.416422 
1 1 1    2   49   13 o   24.691   4.1734   7.5323   1.1166   8.2575   1.4807   5.3084   4.5404   28.340   2.6123   21.041   7.9274 7.299122 8.346757 
1 1 1    2   49   14 o   24.543   4.2261   6.9417   1.1076   6.8874   1.4746   7.1055   4.4513   25.791   2.8587   23.295   7.9540 2.495691 8.452124 
1 1 1    2   49   15 o   16.094   4.2895   2.4852   1.1203   2.4852   1.5329   2.4852   4.1626   14.929   4.6446   17.259   7.2129 -2.329777 8.578942 
1 1 1    2   49   16 o   11.893   3.8434  -0.5859   1.1966   0.4147   1.6374  -3.3024   4.4452   10.672   4.4951   13.114   6.2355 -2.441761 7.686837 
1 1 1    2   49   17 o   16.026   4.8109   1.9009   1.5729   1.3947   2.2456   3.0843   5.2500   13.461   5.4230   18.591   7.9480 -5.129806 9.621790 
1 1 1    2   49   18 o   9.9895   3.4091  -1.9085   1.0819  -0.7066   1.4531  -5.4129   4.2363   8.4469   3.8523   11.532   5.6255 -3.085209 6.818116 
1 1 1    2   49   19 o   17.799   3.9226   3.5053   1.2217   5.0289   1.6804  -0.5530   4.4759   21.103   4.1287   14.496   6.6709 6.606807 7.845176 
1 1 1    2   49   20 o   17.931   4.8017   3.2127   1.2212   1.4285   1.6189   8.6907   4.9705   12.296   4.7040   23.567   8.3725 -11.27117 9.603445 
1 1 1    2   49   21 o   22.397   4.0187   6.8431   1.3187   8.3804   1.8647   3.1304   4.5035   27.844   3.3484   16.949   7.3067 10.89491 8.037364 
1 1 1    2   49   22 o   29.000   4.5702   10.530   1.2763   10.012   1.6742   12.193   5.3699   30.858   2.7128   27.143   8.7285 3.715643 9.140372 
1 1 1    2   49   23 o   12.372   4.1863  -0.0283   1.1957  -0.2243   1.5145   0.7066   5.6801   9.0952   4.0627   15.649   7.3208 -6.553514 8.372568 
1 1 1    2   49   24 o   31.830   3.2670   11.019   2.0797   11.019   2.0797  ?   ?    31.830   3.2670  ?   ?       ?      ? 
1 1 1    2   50    0 o   18.166   2.4943   3.3638   0.9062   3.3638   0.9062  ?   ?    18.166   2.4943  ?   ?       ?      ? 
1 1 1    2   50    1 o   16.706   3.1674   2.9645   1.0199   2.9645   1.0199  ?   ?    16.706   3.1674  ?   ?       ?      ? 
1 1 1    2   50    2 o   10.239   3.4714   1.0230   0.8479   1.0230   0.8479  ?   ?    10.239   3.4714  ?   ?       ?      ? 
1 1 1    2   50    3 o   20.884   2.3683   4.4390   0.9892   4.4390   0.9892  ?   ?    20.884   2.3683  ?   ?       ?      ? 
1 1 1    2   50    4 o   10.992   3.7827   1.1735   1.0076   1.1735   1.0076  ?   ?    10.992   3.7827  ?   ?       ?      ? 
1 1 1    2   50    5 o   6.6422   3.0548  -0.6636   0.9370  -0.6636   0.9370  ?   ?    6.6422   3.0548  ?   ?       ?      ? 
1 1 1    2   50    6 o   38.216   1.5796   14.727   1.2073   14.727   1.2073  ?   ?    38.216   1.5796  ?   ?       ?      ? 
1 1 1    2   50    7 o   10.791   3.5801  -0.5892   0.8733  -0.2458   1.1274  -1.7695   3.8738   8.0935   3.5701   13.488   6.2067 -5.394910 7.160277 
1 1 1    2   50    8 o   21.687   3.4575   4.6439   0.8484   3.5758   1.1827   7.3544   3.0013   18.285   3.3597   25.090   6.0440 -6.804613 6.915038 
1 1 1    2   50    9 o   15.891   4.0777   2.2854   0.9676   2.5467   1.2626   1.4285   4.1411   15.223   4.0679   16.560   7.0685 -1.336752 8.155438 
1 1 1    2   50   10 o   11.822   3.6971   0.0910   1.0123  -0.1198   1.4838   0.5437   3.1857   9.4779   4.1405   14.165   6.1264 -4.687563 7.394290 
1 1 1    2   50   11 o   11.780   3.7513  -0.1552   1.0740  -0.2150   1.5544  -0.0215   3.4744   9.5351   4.2009   14.024   6.2162 -4.488875 7.502571 
1 1 1    2   50   12 o   9.6834   3.3973  -2.7993   1.1176  -1.9507   1.5114  -5.2070   4.2885   7.4000   3.5504   11.967   5.7932 -4.566857 6.794546 
1 1 1    2   50   13 o   25.981   4.3296   6.0052   0.9633   4.2947   1.1827   13.514   5.1917   20.328   2.9090   31.634   8.1559 -11.30520 8.659207 
1 1 1    2   50   14 o   17.560   3.9594   2.9510   1.2154   4.6909   1.5852  -2.7679   5.2101   20.601   3.9896   14.518   6.8405 6.082910 7.918889 
1 1 1    2   50   15 f   19.072   4.5670   3.8873   1.2317   4.2701   1.5636   2.4668   5.8030   19.572   4.1237   18.573   8.1502 0.9998112 9.134054 
1 1 1    2   50   16 o   17.703   4.4791   3.4032   1.1881   3.1519   1.6159   4.1011   4.4882   16.534   4.6771   18.873   7.6403 -2.339252 8.958238 
1 1 1    2   50   17 o   16.484   4.3673   2.6142   1.2469   3.2963   1.6220   0.3471   5.3914   16.817   4.6631   16.150   7.3856 0.6667786 8.734520 
1 1 1    2   50   18 f   21.868   4.4833   5.0097   1.0639   3.4560   1.3855   10.150   4.5834   17.435   4.0475   26.302   8.0011 -8.866072 8.966579 
1 1 1    2   50   19 o   8.4761   3.0068  -3.0075   0.9295  -1.1059   1.1674 -10.4387   4.5619   6.8880   3.2432   10.064   5.0642 -3.176210 6.013632 
1 1 1    2   50   20 o   13.649   5.0790   2.0060   1.8524   2.0060   1.8524  ?   ?    13.649   5.0790  ?   ?       ?      ? 
1 1 1    2   50   21 o   10.366   3.6889  -2.6084   1.0743  -3.7571   1.4223   0.9370   4.3899   5.7463   2.8736   14.986   6.7951 -9.239758 7.377705 
1 1 1    2   50   22 o   14.975   5.0798   2.7187   1.8155   2.7187   1.8155  ?   ?    14.975   5.0798  ?   ?       ?      ? 
1 1 1    2   50   23 o   8.7551   4.0980  -1.1274   1.7848  -1.1274   1.7848  ?   ?    8.7551   4.0980  ?   ?       ?      ? 
1 1 1    2   51    0 o   18.137   2.4898   3.3608   0.9032   3.3608   0.9032  ?   ?    18.137   2.4898  ?   ?       ?      ? 
1 1 1    2   51    1 o   16.817   3.1668   3.0136   1.0260   3.0136   1.0260  ?   ?    16.817   3.1668  ?   ?       ?      ? 
1 1 1    2   51    2 o   27.990   1.7561   7.9196   0.9830   7.9196   0.9830  ?   ?    27.990   1.7561  ?   ?       ?      ? 
1 1 1    2   51    3 o   12.457   3.6661   1.6589   0.9738   1.6589   0.9738  ?   ?    12.457   3.6661  ?   ?       ?      ? 
1 1 1    2   51    4 o   20.734   2.5336   4.3991   1.0506   4.3991   1.0506  ?   ?    20.734   2.5336  ?   ?       ?      ? 
1 1 1    2   51    5 o   26.790   1.9666   7.2806   1.0537   7.2806   1.0537  ?   ?    26.790   1.9666  ?   ?       ?      ? 
1 1 1    2   51    6 o   14.935   3.5961   2.4299   1.0629   2.4299   1.0629  ?   ?    14.935   3.5961  ?   ?       ?      ? 
1 1 1    2   51    7 o   15.731   3.9752   2.3570   0.9156   2.3593   1.2257   2.3501   3.6188   14.643   4.0512   16.818   6.8407 -2.174478 7.950349 
1 1 1    2   51    8 o   20.929   4.2225   4.7990   1.0447   4.7616   1.3640   4.9213   4.4636   21.371   3.1912   20.488   7.8188 0.8829861 8.444967 
1 1 1    2   51    9 o   12.834   3.8811   0.7586   1.0116   0.8509   1.4070   0.5222   3.6004   10.957   4.3366   14.711   6.4378 -3.753248 7.762170 
1 1 1    2   51   10 o   13.183   3.9765   0.8945   1.0253   0.6083   1.4254   1.6282   3.6526   10.505   4.2864   15.862   6.6990 -5.357247 7.952975 
1 1 1    2   51   11 o   11.414   3.7515  -0.9440   1.1842  -0.0123   1.6374  -3.3792   4.2793   10.015   4.3626   12.812   6.1043 -2.796723 7.502994 
1 1 1    2   51   12 o   23.563   4.5276   6.0840   1.2036   5.2285   1.6005   8.6784   4.8538   22.185   3.6072   24.941   8.3058 -2.755844 9.055262 
1 1 1    2   51   13 o   20.130   4.6859   2.8870   0.9988   0.5898   1.2288   12.862   5.3361   9.9214   4.0055   30.339   8.4727 -20.41784 9.371747 
1 1 1    2   51   14 o   18.800   4.6267   3.7579   1.1239   3.4376   1.4223   4.9643   5.3576   17.459   4.1323   20.140   8.2794 -2.680710 9.253366 
1 1 1    2   51   15 o   21.269   4.3620   5.5399   1.2751   6.1594   1.6681   3.5297   5.4129   23.998   3.4755   18.541   8.0018 5.457045 8.723942 
1 1 1    2   51   16 o   13.972   3.8751   1.2405   1.1540   2.5743   1.5913  -2.2794   4.1994   14.951   4.7459   12.992   6.1272 1.959212 7.750211 
1 1 1    2   51   17 o   13.749   4.4105   0.4257   1.1090  -0.9124   1.4254   5.1149   4.9951   8.0516   3.7280   19.447   7.9944 -11.39493 8.820919 
1 1 1    2   51   18 o   11.037   3.6799  -1.1754   1.2171   0.0369   1.6435  -4.6356   4.6909   9.8677   4.3338   12.207   5.9485 -2.339514 7.359756 
1 1 1    2   51   19 o   13.968   4.2469   1.4159   1.2366   1.1766   1.7357   2.0091   4.3008   11.945   4.7860   15.992   7.0171 -4.046753 8.493854 
1 1 1    2   51   20 o   11.448   4.7590   0.8940   1.7971   0.8940   1.7971  ?   ?    11.448   4.7590  ?   ?       ?      ? 
1 1 1    2   51   21 o   22.683   3.6838   5.7016   1.6712   5.7016   1.6712  ?   ?    22.683   3.6838  ?   ?       ?      ? 
1 1 1    2   51   22 o   10.232   4.6077  -0.1874   1.9845  -0.1874   1.9845  ?   ?    10.232   4.6077  ?   ?       ?      ? 
1 1 1    2   52    0 o   29.744   1.7506   8.9579   1.0414   8.9579   1.0414  ?   ?    29.744   1.7506  ?   ?       ?      ? 
1 1 1    2   52    1 o   14.625   3.3922   2.3224   0.9738   2.3224   0.9738  ?   ?    14.625   3.3922  ?   ?       ?      ? 
1 1 1    2   52    2 o   10.041   3.7486   0.8571   1.0107   0.8571   1.0107  ?   ?    10.041   3.7486  ?   ?       ?      ? 
1 1 1    2   52    3 o   7.1069   3.1845  -0.3533   0.9370  -0.3533   0.9370  ?   ?    7.1069   3.1845  ?   ?       ?      ? 
1 1 1    2   52    4 o   12.380   3.7691   1.6466   1.0168   1.6466   1.0168  ?   ?    12.380   3.7691  ?   ?       ?      ? 
1 1 1    2   52    5 o   12.932   3.9425   1.8094   1.1121   1.8094   1.1121  ?   ?    12.932   3.9425  ?   ?       ?      ? 
1 1 1    2   52    6 o   8.0519   3.4464   0.0461   0.9892   0.0461   0.9892  ?   ?    8.0519   3.4464  ?   ?       ?      ? 
1 1 1    2   52    7 o   15.287   3.3950   2.5467   1.0107   2.5467   1.0107  ?   ?    15.287   3.3950  ?   ?       ?      ? 
1 1 1    2   52    8 o   25.496   3.8807   7.8459   1.0121   8.2760   1.3763   6.6509   3.8246   28.375   2.4251   22.617   7.3729 5.757967 7.761477 
1 1 1    2   52    9 o   24.986   3.8457   6.7898   1.0257   6.1563   1.4070   8.4941   3.7847   24.327   2.8918   25.645   7.1270 -1.318495 7.691302 
1 1 1    2   52   10 o   17.900   4.0850   3.4815   1.0376   3.7939   1.3855   2.5498   4.1318   18.537   3.8640   17.263   7.1986 1.273754 8.170092 
1 1 1    2   52   11 o   31.182   4.1720   10.584   1.2889   9.4372   1.7357   13.892   5.0074   30.114   2.8819   32.251   7.8305 -2.137140 8.343938 
1 1 1    2   52   12 o   15.741   4.5595   2.0803   1.1566   1.2595   1.5268   4.6449   4.7708   11.930   4.5670   19.553   7.8930 -7.622938 9.118997 
1 1 1    2   52   13 o   12.200   3.8373   0.4674   0.9811   0.5007   1.3117   0.3686   3.8922   9.8878   4.0853   14.512   6.4970 -4.624613 7.674679 
1 1 1    2   52   14 o   20.126   3.9258   5.0380   1.1495   5.7016   1.7879   3.8431   3.2195   22.493   4.1286   17.760   6.6785 4.732880 7.851572 
1 1 1    2   52   15 o   15.148   4.6909   1.6992   1.2499   1.3425   1.5698   3.0935   6.1348   12.055   4.6262   18.242   8.1619 -6.186754 9.381796 
1 1 1    2   52   16 o   12.143   3.7868   0.4672   1.0801   0.9308   1.4991  -0.7281   3.8646   11.028   4.4358   13.258   6.1387 -2.230129 7.573642 
1 1 1    2   52   17 o   16.705   4.7490   3.3393   1.6620   3.3393   1.6620  ?   ?    16.705   4.7490  ?   ?       ?      ? 
1 1 1    2   52   18 o   8.4455   3.9243  -0.9953   1.5974  -0.9953   1.5974  ?   ?    8.4455   3.9243  ?   ?       ?      ? 
1 1 1    2   52   19 o   8.6042   3.8264  -0.1905   1.3302  -0.1905   1.3302  ?   ?    8.6042   3.8264  ?   ?       ?      ? 
1 1 1    2   52   20 o   28.832   3.2711   9.0347   1.8862   9.0347   1.8862  ?   ?    28.832   3.2711  ?   ?       ?      ? 
1 1 1    2   52   21 o   10.417   4.5966   0.1935   1.8708   0.1935   1.8708  ?   ?    10.417   4.5966  ?   ?       ?      ? 
1 1 1    2   53    0 o   10.176   3.6384   0.9738   0.9400   0.9738   0.9400  ?   ?    10.176   3.6384  ?   ?       ?      ? 
1 1 1    2   53    1 o   18.592   2.6851   3.5727   0.9984   3.5727   0.9984  ?   ?    18.592   2.6851  ?   ?       ?      ? 
1 1 1    2   53    2 o   10.589   3.7481   1.0813   0.9953   1.0813   0.9953  ?   ?    10.589   3.7481  ?   ?       ?      ? 
1 1 1    2   53    3 o   18.132   2.9311   3.4222   1.0629   3.4222   1.0629  ?   ?    18.132   2.9311  ?   ?       ?      ? 
1 1 1    2   53    4 o   10.472   3.6863   1.0660   0.9615   1.0660   0.9615  ?   ?    10.472   3.6863  ?   ?       ?      ? 
1 1 1    2   53    5 o   10.755   3.7486   1.1428   0.9923   1.1428   0.9923  ?   ?    10.755   3.7486  ?   ?       ?      ? 
1 1 1    2   53    6 o   20.049   3.0415   4.1963   1.2196   4.1963   1.2196  ?   ?    20.049   3.0415  ?   ?       ?      ? 
1 1 1    2   53    7 o   13.963   3.9140   2.1565   1.1366   2.1565   1.1366  ?   ?    13.963   3.9140  ?   ?       ?      ? 
1 1 1    2   53    8 o   12.682   4.1316  -0.7743   1.2120  -2.1320   1.6773   2.7617   4.3684   7.7643   3.7288   17.599   7.3741 -9.834825 8.263252 
1 1 1    2   53    9 o   9.0109   3.2206  -3.9460   1.1533  -2.5037   1.5452  -8.1899   4.5466   7.0188   3.4191   11.003   5.4588 -3.984203 6.441184 
1 1 1    2   53   10 o   12.520   4.0434   0.1137   1.1029  -0.4393   1.4899   1.6896   4.2455   8.9023   4.0016   16.139   7.0272 -7.236262 8.086706 
1 1 1    2   53   11 o   12.087   3.8228   0.2245   1.0571   0.6789   1.4223  -1.0906   4.1165   10.495   4.2820   13.678   6.3341 -3.183286 7.645677 
1 1 1    2   53   12 o   13.380   3.9873   0.9852   1.1660   1.6865   1.6220  -0.8079   4.1472   12.895   4.7618   13.866   6.3968 -0.9712286 7.974533 
1 1 1    2   53   13 o   13.108   4.1597   0.6849   1.0680   0.0492   1.4070   2.6880   4.4329   9.3145   4.0505   16.901   7.2669 -7.586727 8.319483 
1 1 1    2   53   14 o   11.328   3.2909   0.2504   0.9103   1.6251   1.3025  -2.9399   3.0228   12.279   4.2935   10.376   4.9886 1.902608 6.581811 
1 1 1    2   53   15 o   13.045   3.8883   1.2267   0.9891   1.3025   1.3363   1.0107   3.8062   11.532   4.3094   14.558   6.4734 -3.025055 7.776597 
1 1 1    2   53   16 o   10.409   4.5204   0.2243   1.7480   0.2243   1.7480  ?   ?    10.409   4.5204  ?   ?       ?      ? 
1 1 1    2   53   17 o   13.905   5.0365   2.2149   1.8063   2.2149   1.8063  ?   ?    13.905   5.0365  ?   ?       ?      ? 
1 1 1    2   53   18 o   15.267   6.0162   2.7371   2.6972   2.7371   2.6972  ?   ?    15.267   6.0162  ?   ?       ?      ? 
1 1 1    2   53   19 o   8.9285   3.9569  -0.0983   1.4070  -0.0983   1.4070  ?   ?    8.9285   3.9569  ?   ?       ?      ? 
1 1 1    2   54    0 o   8.4063   3.5620   0.1444   1.0383   0.1444   1.0383  ?   ?    8.4063   3.5620  ?   ?       ?      ? 
1 1 1    2   54    1 o   11.012   3.8196   1.2104   1.0291   1.2104   1.0291  ?   ?    11.012   3.8196  ?   ?       ?      ? 
1 1 1    2   54    2 o   13.768   3.9247   2.0982   1.1336   2.0982   1.1336  ?   ?    13.768   3.9247  ?   ?       ?      ? 
1 1 1    2   54    3 o   8.3862   3.7330  -0.3256   1.2687  -0.3256   1.2687  ?   ?    8.3862   3.7330  ?   ?       ?      ? 
1 1 1    2   54    4 o   12.585   4.1581   1.6927   1.2165   1.6927   1.2165  ?   ?    12.585   4.1581  ?   ?       ?      ? 
1 1 1    2   54    5 o   6.3686   3.0821  -1.8278   1.2104  -1.8278   1.2104  ?   ?    6.3686   3.0821  ?   ?       ?      ? 
1 1 1    2   54    6 o   9.7333   3.7429   0.7619   1.0291   0.7619   1.0291  ?   ?    9.7333   3.7429  ?   ?       ?      ? 
1 1 1    2   54    7 o   22.870   2.4648   5.4129   1.1274   5.4129   1.1274  ?   ?    22.870   2.4648  ?   ?       ?      ? 
1 1 1    2   54    8 o   16.362   3.3989   2.9491   1.0752   2.9491   1.0752  ?   ?    16.362   3.3989  ?   ?       ?      ? 
1 1 1    2   54    9 o   12.059   3.7153   0.4281   0.9987   1.0322   1.3517  -1.2810   3.8246   11.045   4.2808   13.073   6.0735 -2.027923 7.430536 
1 1 1    2   54   10 o   13.337   3.9765   1.1981   1.0305   0.5468   1.4623   2.7525   3.4898   10.320   4.2915   16.355   6.6958 -6.035438 7.953064 
1 1 1    2   54   11 o   12.195   3.9137   0.3904   1.0148   0.3471   1.3332   0.5284   4.2486   9.5905   4.0487   14.800   6.6990 -5.209132 7.827413 
1 1 1    2   54   12 o   8.9014   3.9526  -0.1935   1.4131  -0.1935   1.4131  ?   ?    8.9014   3.9526  ?   ?       ?      ? 
1 1 1    2   54   13 o   7.7343   3.6910  -1.6681   1.5790  -1.6681   1.5790  ?   ?    7.7343   3.6910  ?   ?       ?      ? 
1 1 1    2   54   14 o   14.587   4.8467   2.4852   1.6527   2.4852   1.6527  ?   ?    14.587   4.8467  ?   ?       ?      ? 
1 1 1    2   54   15 o   11.099   3.1725   0.5068   0.8623   1.9661   1.6251  -1.1428   1.8371   13.265   4.7798   8.9329   4.1729 4.332236 6.345064 
1 1 1    2   54   16 o   14.667   5.1056   2.5805   1.8401   2.5805   1.8401  ?   ?    14.667   5.1056  ?   ?       ?      ? 
1 1 1    2   54   17 o   18.980   5.7114   4.7585   2.3439   4.7585   2.3439  ?   ?    18.980   5.7114  ?   ?       ?      ? 
1 1 1    2   54   18 o   13.330   5.3858   1.8524   2.2241   1.8524   2.2241  ?   ?    13.330   5.3858  ?   ?       ?      ? 
1 1 1    2   55    0 o   10.001   3.7844   0.8632   1.0383   0.8632   1.0383  ?   ?    10.001   3.7844  ?   ?       ?      ? 
1 1 1    2   55    1 o   5.8535   2.8260  -1.4408   0.9953  -1.4408   0.9953  ?   ?    5.8535   2.8260  ?   ?       ?      ? 
1 1 1    2   55    2 o   7.2622   3.3426  -0.7066   1.1244  -0.7066   1.1244  ?   ?    7.2622   3.3426  ?   ?       ?      ? 
1 1 1    2   55    3 o   14.541   3.8327   2.3808   1.1305   2.3808   1.1305  ?   ?    14.541   3.8327  ?   ?       ?      ? 
1 1 1    2   55    4 o   7.3623   3.2600  -0.2058   0.9523  -0.2058   0.9523  ?   ?    7.3623   3.2600  ?   ?       ?      ? 
1 1 1    2   55    5 o   6.8374   3.1556  -0.6820   1.0107  -0.6820   1.0107  ?   ?    6.8374   3.1556  ?   ?       ?      ? 
1 1 1    2   55    6 o   7.4283   3.3017  -0.2458   0.9892  -0.2458   0.9892  ?   ?    7.4283   3.3017  ?   ?       ?      ? 
1 1 1    2   55    7 o   15.180   3.9569   2.6235   1.2134   2.6235   1.2134  ?   ?    15.180   3.9569  ?   ?       ?      ? 
1 1 1    2   55    8 o   13.059   4.2516   1.9108   1.2718   1.9108   1.2718  ?   ?    13.059   4.2516  ?   ?       ?      ? 
1 1 1    2   55    9 o   10.618   4.0142   1.0414   1.1674   1.0414   1.1674  ?   ?    10.618   4.0142  ?   ?       ?      ? 
1 1 1    2   55   10 o   9.9416   4.3066   0.1966   1.5790   0.1966   1.5790  ?   ?    9.9416   4.3066  ?   ?       ?      ? 
1 1 1    2   55   11 o   10.146   4.5313  -0.2335   1.8831  -0.2335   1.8831  ?   ?    10.146   4.5313  ?   ?       ?      ? 
1 1 1    2   55   12 o   9.4726   4.3163  -0.6267   1.8155  -0.6267   1.8155  ?   ?    9.4726   4.3163  ?   ?       ?      ? 
1 1 1    2   55   13 o   16.522   5.0376   3.3792   1.8155   3.3792   1.8155  ?   ?    16.522   5.0376  ?   ?       ?      ? 
1 1 1    2   55   14 o   12.788   4.7213   1.7725   1.5944   1.7725   1.5944  ?   ?    12.788   4.7213  ?   ?       ?      ? 
1 1 1    2   55   15 o   18.452   4.8120   4.1902   1.7940   4.1902   1.7940  ?   ?    18.452   4.8120  ?   ?       ?      ? 
1 1 1    2   55   16 o   13.394   3.3371   1.7564   0.9127   3.5174   1.7449  -0.1751   1.9139   16.725   4.9026   10.063   4.5286 6.661874 6.674113 
1 1 1    2   56    0 o   9.5427   3.8402   0.6052   1.1244   0.6052   1.1244  ?   ?    9.5427   3.8402  ?   ?       ?      ? 
1 1 1    2   56    1 o   17.101   3.3623   3.2287   1.1090   3.2287   1.1090  ?   ?    17.101   3.3623  ?   ?       ?      ? 
1 1 1    2   56    2 o   9.9748   3.5990   0.9615   0.9216   0.9615   0.9216  ?   ?    9.9748   3.5990  ?   ?       ?      ? 
1 1 1    2   56    3 o   10.901   3.8466   1.2165   1.0476   1.2165   1.0476  ?   ?    10.901   3.8466  ?   ?       ?      ? 
1 1 1    2   56    4 o   8.2450   3.5546   0.0737   1.0660   0.0737   1.0660  ?   ?    8.2450   3.5546  ?   ?       ?      ? 
1 1 1    2   56    5 o   10.174   4.1316   0.7035   1.3179   0.7035   1.3179  ?   ?    10.174   4.1316  ?   ?       ?      ? 
1 1 1    2   56    6 o   8.0191   3.6557  -0.5837   1.3056  -0.5837   1.3056  ?   ?    8.0191   3.6557  ?   ?       ?      ? 
1 1 1    2   56    7 o   15.482   3.8667   2.7402   1.1950   2.7402   1.1950  ?   ?    15.482   3.8667  ?   ?       ?      ? 
1 1 1    2   56    8 o   10.252   4.1042   0.7711   1.2749   0.7711   1.2749  ?   ?    10.252   4.1042  ?   ?       ?      ? 
1 1 1    2   56    9 o   10.002   4.0922   0.6328   1.3025   0.6328   1.3025  ?   ?    10.002   4.0922  ?   ?       ?      ? 
1 1 1    2   56   10 o   9.5090   4.2534  -0.2304   1.6650  -0.2304   1.6650  ?   ?    9.5090   4.2534  ?   ?       ?      ? 
1 1 1    2   56   11 o   10.126   4.3647   0.3226   1.6067   0.3226   1.6067  ?   ?    10.126   4.3647  ?   ?       ?      ? 
1 1 1    2   56   12 o   14.329   5.0205   2.4361   1.7818   2.4361   1.7818  ?   ?    14.329   5.0205  ?   ?       ?      ? 
1 1 1    2   56   13 o   19.852   4.0629   4.5896   1.5575   4.5896   1.5575  ?   ?    19.852   4.0629  ?   ?       ?      ? 
1 1 1    2   56   14 o   12.835   4.7825   1.8401   1.6435   1.8401   1.6435  ?   ?    12.835   4.7825  ?   ?       ?      ? 
1 1 1    2   57    0 o   7.8338   3.5610  -0.5161   1.2196  -0.5161   1.2196  ?   ?    7.8338   3.5610  ?   ?       ?      ? 
1 1 1    2   57    1 o   9.8910   3.9886   0.6666   1.2165   0.6666   1.2165  ?   ?    9.8910   3.9886  ?   ?       ?      ? 
1 1 1    2   57    2 o   7.5436   3.4612  -0.6636   1.1950  -0.6636   1.1950  ?   ?    7.5436   3.4612  ?   ?       ?      ? 
1 1 1    2   57    3 o   8.5729   3.5205   0.3840   0.9677   0.3840   0.9677  ?   ?    8.5729   3.5205  ?   ?       ?      ? 
1 1 1    2   57    4 o   14.461   4.1083   2.4177   1.2442   2.4177   1.2442  ?   ?    14.461   4.1083  ?   ?       ?      ? 
1 1 1    2   57    5 o   12.082   4.1942   1.5852   1.2411   1.5852   1.2411  ?   ?    12.082   4.1942  ?   ?       ?      ? 
1 1 1    2   57    6 o   15.173   3.6941   2.6327   1.1121   2.6327   1.1121  ?   ?    15.173   3.6941  ?   ?       ?      ? 
1 1 1    2   57    7 o   11.777   4.0248   1.5206   1.1397   1.5206   1.1397  ?   ?    11.777   4.0248  ?   ?       ?      ? 
1 1 1    2   57    8 o   6.1966   3.0117  -1.8155   1.1827  -1.8155   1.1827  ?   ?    6.1966   3.0117  ?   ?       ?      ? 
1 1 1    2   57    9 o   9.7798   4.0817   0.5161   1.3302   0.5161   1.3302  ?   ?    9.7798   4.0817  ?   ?       ?      ? 
1 1 1    2   57   10 o   10.558   4.1508   0.9646   1.2810   0.9646   1.2810  ?   ?    10.558   4.1508  ?   ?       ?      ? 
1 1 1    2   57   11 f   8.8800   4.0600  -0.6021   1.6282  -0.6021   1.6282  ?   ?    8.8800   4.0600  ?   ?       ?      ? 
1 1 1    2   58    0 o   7.6855   3.6976  -1.9814   1.6681  -1.9814   1.6681  ?   ?    7.6855   3.6976  ?   ?       ?      ? 
1 1 1    2   58    1 o   7.4998   3.5743  -1.4838   1.4684  -1.4838   1.4684  ?   ?    7.4998   3.5743  ?   ?       ?      ? 
1 1 1    2   58    2 o   9.3957   3.8126   0.5868   1.1213   0.5868   1.1213  ?   ?    9.3957   3.8126  ?   ?       ?      ? 
1 1 1    2   58    3 o   9.3541   4.1227  -0.0123   1.4991  -0.0123   1.4991  ?   ?    9.3541   4.1227  ?   ?       ?      ? 
1 1 1    2   58    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   58    5 o   13.035   5.4578   1.3885   2.3900   1.3885   2.3900  ?   ?    13.035   5.4578  ?   ?       ?      ? 
1 1 1    2   58    6 o   9.2686   4.0959  -0.0461   1.4930  -0.0461   1.4930  ?   ?    9.2686   4.0959  ?   ?       ?      ? 
1 1 1    2   58    7 o   16.234   4.6632   3.2287   1.5944   3.2287   1.5944  ?   ?    16.234   4.6632  ?   ?       ?      ? 
1 1 1    2   58    8 o   12.190   4.2165   1.6773   1.2534   1.6773   1.2534  ?   ?    12.190   4.2165  ?   ?       ?      ? 
1 1 1    2   59    0 o   10.984   4.7318   0.5683   1.8862   0.5683   1.8862  ?   ?    10.984   4.7318  ?   ?       ?      ? 
1 1 1    2   59    1 o   16.304   4.2111   3.1795   1.3824   3.1795   1.3824  ?   ?    16.304   4.2111  ?   ?       ?      ? 
1 1 1    2   59    2 o   12.788   4.2567   1.9016   1.2749   1.9016   1.2749  ?   ?    12.788   4.2567  ?   ?       ?      ? 
1 1 1    2   59    3 o   9.4059   4.4047  -1.1397   2.0705  -1.1397   2.0705  ?   ?    9.4059   4.4047  ?   ?       ?      ? 
1 1 1    3    0    0 o   31.718   0.8488   10.082   0.5376   10.082   0.5376   10.082   0.5376   31.718   0.8488   31.718   0.8488 0.000000 0.000000 
1 1 1    3    0    1 o  274.276   4.7246  753.380   25.900  753.380   25.900  753.380   25.900  274.276   4.7246  274.276   4.7246 0.000000 0.000000 
1 1 1    3    0    2 o   79.022   1.2875   62.497   2.0337   62.497   2.0337   62.497   2.0337   79.022   1.2875   79.022   1.2875 0.000000 0.000000 
1 1 1    3    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0    5 o   92.323   1.3716   85.297   2.5313   85.297   2.5313   85.297   2.5313   92.323   1.3716   92.323   1.3716 0.000000 0.000000 
1 1 1    3    0    6 o   38.587   1.0126   14.921   0.7803   14.921   0.7803   14.921   0.7803   38.587   1.0126   38.587   1.0126 0.000000 0.000000 
1 1 1    3    0    7 o   28.883   1.0292   8.3743   0.5929   8.3743   0.5929   8.3743   0.5929   28.883   1.0292   28.883   1.0292 0.000000 0.000000 
1 1 1    3    0    8 o   71.845   1.3565   51.674   1.9476   51.674   1.9476   51.674   1.9476   71.845   1.3565   71.845   1.3565 0.000000 0.000000 
1 1 1    3    0    9 o  210.459   2.8424  443.240   11.959  443.240   11.959  443.240   11.959  210.459   2.8424  210.459   2.8424 0.000000 0.000000 
1 1 1    3    0   10 o  143.498   2.3037  206.094   6.6079  206.094   6.6079  206.094   6.6079  143.498   2.3037  143.498   2.3037 0.000000 0.000000 
1 1 1    3    0   11 o   15.136   1.7982   2.3869   0.5315   2.3869   0.5315   2.3869   0.5315   15.136   1.7982   15.136   1.7982 0.000000 0.000000 
1 1 1    3    0   12 o  300.150   3.7985  901.502   22.794  901.502   22.794  901.502   22.794  300.150   3.7985  300.150   3.7985 0.000000 0.000000 
1 1 1    3    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   15 o  149.827   2.1621  224.640   6.4758  224.640   6.4758  224.640   6.4758  149.827   2.1621  149.827   2.1621 0.000000 0.000000 
1 1 1    3    0   16 o   97.098   1.7699   94.381   3.4345   94.381   3.4345   94.381   3.4345   97.098   1.7699   97.098   1.7699 0.000000 0.000000 
1 1 1    3    0   17 o  100.242   1.8954  100.602   3.7970  100.602   3.7970  100.602   3.7970  100.242   1.8954  100.242   1.8954 0.000000 0.000000 
1 1 1    3    0   18 o   50.634   1.3825   25.697   1.3978   25.697   1.3978   25.697   1.3978   50.634   1.3825   50.634   1.3825 0.000000 0.000000 
1 1 1    3    0   19 o   41.332   1.9982   17.206   1.6435   17.206   1.6435   17.206   1.6435   41.332   1.9982   41.332   1.9982 0.000000 0.000000 
1 1 1    3    0   20 o  109.199   1.9721  119.387   4.3039  119.387   4.3039  119.387   4.3039  109.199   1.9721  109.199   1.9721 0.000000 0.000000 
1 1 1    3    0   21 o  304.463   4.0047  928.462   24.376  928.462   24.376  928.462   24.376  304.463   4.0047  304.463   4.0047 0.000000 0.000000 
1 1 1    3    0   22 o  150.512   2.3188  226.793   6.9765  226.793   6.9765  226.793   6.9765  150.512   2.3188  150.512   2.3188 0.000000 0.000000 
1 1 1    3    0   23 o  125.673   2.3007  158.156   5.7784  158.156   5.7784  158.156   5.7784  125.673   2.3007  125.673   2.3007 0.000000 0.000000 
1 1 1    3    0   24 o  317.977   3.9518  1012.97   25.123  1012.97   25.123  1012.97   25.123  317.977   3.9518  317.977   3.9518 0.000000 0.000000 
1 1 1    3    0   25 o  239.088   3.3428  572.602   15.977  572.602   15.977  572.602   15.977  239.088   3.3428  239.088   3.3428 0.000000 0.000000 
1 1 1    3    0   26 o   12.977   5.9116   2.4607   1.6527   2.4607   1.6527   2.4607   1.6527   12.977   5.9116   12.977   5.9116 0.000000 0.000000 
1 1 1    3    0   27 o  242.985   3.3144  591.823   16.100  591.823   16.100  591.823   16.100  242.985   3.3144  242.985   3.3144 0.000000 0.000000 
1 1 1    3    0   28 o   21.940   3.1449   4.9951   1.3363   4.9951   1.3363   4.9951   1.3363   21.940   3.1449   21.940   3.1449 0.000000 0.000000 
1 1 1    3    0   29 o   95.236   1.7286   90.873   3.2901   90.873   3.2901   90.873   3.2901   95.236   1.7286   95.236   1.7286 0.000000 0.000000 
1 1 1    3    0   30 o   42.861   2.1983   18.549   1.8739   18.549   1.8739   18.549   1.8739   42.861   2.1983   42.861   2.1983 0.000000 0.000000 
1 1 1    3    0   31 o   54.486   2.0189   29.866   2.1934   29.866   2.1934   29.866   2.1934   54.486   2.0189   54.486   2.0189 0.000000 0.000000 
1 1 1    3    0   32 o   64.371   1.6369   41.579   2.1043   41.579   2.1043   41.579   2.1043   64.371   1.6369   64.371   1.6369 0.000000 0.000000 
1 1 1    3    0   33 o   24.435   3.0531   6.0641   1.5114   6.0641   1.5114   6.0641   1.5114   24.435   3.0531   24.435   3.0531 0.000000 0.000000 
1 1 1    3    0   34 o  133.048   2.4308  178.031   6.4635  178.031   6.4635  178.031   6.4635  133.048   2.4308  133.048   2.4308 0.000000 0.000000 
1 1 1    3    0   35 o   6.1800   4.2157  -0.6943   1.5329  -0.6943   1.5329  -0.6943   1.5329   6.1800   4.2157   6.1800   4.2157 0.000000 0.000000 
1 1 1    3    0   36 o   81.759   2.1752   67.390   3.5512   67.390   3.5512   67.390   3.5512   81.759   2.1752   81.759   2.1752 0.000000 0.000000 
1 1 1    3    0   37 o   8.6235   5.4184   0.5775   1.9046   0.5775   1.9046   0.5775   1.9046   8.6235   5.4184   8.6235   5.4184 0.000000 0.000000 
1 1 1    3    0   38 o   12.685   6.2348   2.5313   1.8678   2.5313   1.8678   2.5313   1.8678   12.685   6.2348   12.685   6.2348 0.000000 0.000000 
1 1 1    3    0   39 o   22.766   3.7224   5.6433   1.5790   5.6433   1.5790   5.6433   1.5790   22.766   3.7224   22.766   3.7224 0.000000 0.000000 
1 1 1    3    0   40 o   6.7418   4.3939   0.0645   1.3916   0.0645   1.3916   0.0645   1.3916   6.7418   4.3939   6.7418   4.3939 0.000000 0.000000 
1 1 1    3    0   41 o   7.4220   4.5707   0.5898   1.2902   0.5898   1.2902   0.5898   1.2902   7.4220   4.5707   7.4220   4.5707 0.000000 0.000000 
1 1 1    3    0   42 o   74.907   2.2230   57.241   3.3239   57.241   3.3239   57.241   3.3239   74.907   2.2230   74.907   2.2230 0.000000 0.000000 
1 1 1    3    0   43 o   20.776   6.0921   5.7600   2.1965   5.7600   2.1965   5.7600   2.1965   20.776   6.0921   20.776   6.0921 0.000000 0.000000 
1 1 1    3    0   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1    0 o  326.090   3.8879  1062.68   17.874  1014.92   33.792  1116.30   37.942  318.347   5.3074  333.833   5.6828 -15.48575 7.775795 
1 1 1    3    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1    5 o  278.533   2.5224  776.343   9.9349  794.962   20.045  758.046   19.698  281.844   3.5560  275.221   3.5785 6.623199 5.044894 
1 1 1    3    1    6 o  183.216   1.8222  329.060   4.6090  392.651   11.032  283.426   7.9165  198.108   2.7842  168.324   2.3516 29.78334 3.644424 
1 1 1    3    1    7 o  267.040   2.4296  705.165   9.0396  630.847   16.020  801.401   20.745  251.096   3.1901  282.985   3.6654 -31.88898 4.859237 
1 1 1    3    1    8 o  165.063   1.7135  270.554   3.9642  299.056   8.8105  247.240   7.2069  172.906   2.5478  157.220   2.2920 15.68660 3.426998 
1 1 1    3    1    9 o   99.216   1.1723   90.451   1.5146   63.870   2.3194  140.479   4.3653   79.915   1.4511  118.516   1.8416 -38.60096 2.344663 
1 1 1    3    1   10 o  152.934   1.5244  231.032   3.2581  271.282   7.3943  199.327   5.8245  164.693   2.2449  141.174   2.0629 23.51978 3.048757 
1 1 1    3    1   11 o  241.474   2.2161  574.051   7.4489  490.819   13.105  683.661   17.258  221.518   2.9580  261.430   3.3008 -39.91232 4.432278 
1 1 1    3    1   12 o  258.558   2.4088  661.544   8.6925  748.710   19.790  593.267   15.501  273.578   3.6168  243.538   3.1825 30.04024 4.817675 
1 1 1    3    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   15 o  376.048   3.3679  1415.25   17.907  1408.25   36.170  1422.10   35.466  375.124   4.8210  376.971   4.7041 -1.847229 6.735794 
1 1 1    3    1   16 o  416.809   3.7207  1739.33   21.927  1746.77   44.483  1732.10   43.241  417.681   5.3249  415.936   5.1981 1.745575 7.441445 
1 1 1    3    1   17 o   36.308   1.1097   13.213   0.5601   17.022   1.1919   9.8365   1.0568   41.255   1.4446   31.361   1.6849 9.894482 2.219366 
1 1 1    3    1   18 o  124.818   1.4241  155.587   2.5089  163.009   5.2654  148.832   4.7923  127.656   2.0623  121.980   1.9644 5.675774 2.848173 
1 1 1    3    1   19 o  261.304   2.6290  682.945   9.7039  654.044   18.708  714.092   20.162  255.572   3.6601  267.036   3.7751 -11.46324 5.258088 
1 1 1    3    1   20 f  182.568   2.0097  333.643   5.1886  337.284   10.356  329.988   10.399  183.568   2.8207  181.569   2.8636 1.998840 4.019487 
1 1 1    3    1   21 o  211.534   2.1591  447.137   6.4376  429.579   12.165  466.873   13.673  207.142   2.9364  215.926   3.1662 -8.784027 4.318282 
1 1 1    3    1   22 o  153.311   1.6748  235.264   3.6302  243.462   7.3052  227.165   7.2161  155.968   2.3419  150.655   2.3949 5.313400 3.349643 
1 1 1    3    1   23 o  115.738   1.5696  134.010   2.5673  126.376   5.0381  141.942   5.2347  112.377   2.2416  119.099   2.1976 -6.721512 3.139157 
1 1 1    3    1   24 o  167.171   1.7540  279.628   4.1433  297.643   8.4879  262.447   8.0947  172.430   2.4613  161.912   2.4997 10.51820 3.508064 
1 1 1    3    1   25 f  158.270   1.7486  248.260   3.8759  286.826   8.6876  217.193   6.9980  169.248   2.5665  147.292   2.3756 21.95627 3.497200 
1 1 1    3    1   26 o   77.607   1.2303   59.822   1.3267   56.245   2.3531   64.444   3.0413   74.973   1.5693   80.240   1.8951 -5.267227 2.460529 
1 1 1    3    1   27 o  121.386   1.6184  146.968   2.7580  156.715   6.0365  138.768   5.0780  125.064   2.4133  117.709   2.1570 7.355736 3.236821 
1 1 1    3    1   28 o   27.328   1.7849   7.4872   0.6892   7.0257   1.3455   7.9718   1.4131   26.464   2.5422   28.191   2.5063 -1.727009 3.569880 
1 1 1    3    1   29 o   70.992   1.1587   50.430   1.1622   53.130   2.4054   47.905   2.2487   72.828   1.6514   69.156   1.6258 3.672234 2.317428 
1 1 1    3    1   30 o   44.268   1.4374   19.661   0.8949   16.681   1.7234   22.880   1.8616   40.773   2.1134   47.764   1.9488 -6.991245 2.874773 
1 1 1    3    1   31 o   81.524   1.3840   66.631   1.5940   69.667   3.3024   63.799   3.0812   83.313   1.9819   79.734   1.9322 3.578285 2.767912 
1 1 1    3    1   32 o   80.255   1.2838   64.499   1.4525   57.176   2.7679   72.585   3.0566   75.470   1.8337   85.041   1.7972 -9.570206 2.567572 
1 1 1    3    1   33 o   29.256   1.7946   8.6299   0.7414   9.3634   1.5206   7.9319   1.4469   30.473   2.4950   28.039   2.5802 2.434082 3.589212 
1 1 1    3    1   34 o   44.688   1.4306   20.024   0.9009   22.069   1.9261   18.226   1.6927   46.819   2.0570   42.557   1.9887 4.261936 2.861147 
1 1 1    3    1   35 o   33.631   1.6778   11.303   0.7894   13.526   1.7787   9.5293   1.4193   36.558   2.4327   30.703   2.3113 5.855068 3.355562 
1 1 1    3    1   36 o   17.659   3.4404   3.3446   0.8993   4.6264   1.9814   2.2794   1.6466   20.504   4.8930   14.814   4.8377 5.690166 6.880721 
1 1 1    3    1   37 o   16.745   3.6331   3.0652   0.9421   3.1058   1.9139   3.0259   1.8555   16.848   5.1793   16.642   5.0964 0.2051182 7.266273 
1 1 1    3    1   38 o   36.446   1.9278   13.614   0.9833   13.443   1.8094   13.818   2.1535   36.271   2.4943   36.621   2.9402 -0.3501282 3.855663 
1 1 1    3    1   39 o   27.927   2.1447   8.1894   0.8263   8.9119   1.5206   7.3298   1.8094   29.435   2.5830   26.419   3.4245 3.016699 4.289392 
1 1 1    3    1   40 o   14.483   3.0582   2.2759   0.7326   3.2932   1.3425   1.0537   1.6128   17.206   3.9776   11.759   4.6464 5.447216 6.116403 
1 1 1    3    1   41 o   11.418   3.4331   0.5447   0.9524   0.4608   2.2088   0.6083   1.6742   11.876   5.1184   10.959   4.5768 0.9177923 6.866210 
1 1 1    3    1   42 o   59.477   1.6841   36.980   1.3921   34.922   3.0443   38.713   2.5651   57.682   2.6389   61.272   2.0932 -3.589111 3.368291 
1 1 1    3    1   43 o   32.730   2.4059   11.678   1.0734   11.606   2.5129   11.732   1.8739   32.218   3.8998   33.242   2.8186 -1.023731 4.811766 
1 1 1    3    1   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2    1 o  360.991   5.9276  1305.55   42.796  1305.55   42.796  ?   ?   360.991   5.9276  ?   ?       ?      ? 
1 1 1    3    2    2 o  268.811   2.3011  706.451   8.5317  594.763   14.589  863.763   20.549  243.819   2.9917  293.802   3.4970 -49.98297 4.602134 
1 1 1    3    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2    5 o  398.228   7.0642  1590.62   56.264  1590.62   56.264  ?   ?   398.228   7.0642  ?   ?       ?      ? 
1 1 1    3    2    6 o  384.537   4.6264  1482.40   25.157  1457.34   49.914  1507.86   50.722  381.260   6.5459  387.813   6.5395 -6.553345 9.252747 
1 1 1    3    2    7 o  139.536   1.4780  189.328   2.8392  242.491   6.9089  152.239   4.8200  155.700   2.2187  123.372   1.9534 32.32804 2.956064 
1 1 1    3    2    8 o   91.537   1.0943   83.459   1.4050   79.362   2.5805   88.357   3.0843   89.081   1.4484   93.993   1.6407 -4.911438 2.188549 
1 1 1    3    2    9 o  280.008   2.5715  779.511   10.114  862.663   22.198  709.914   18.579  293.634   3.7799  266.382   3.4874 27.25153 5.142907 
1 1 1    3    2   10 o  278.385   2.5789  774.554   10.144  732.091   19.676  819.741   20.939  270.517   3.6368  286.253   3.6574 -15.73563 5.157764 
1 1 1    3    2   11 o  611.270   10.054   0.0000   0.0000  ?   ?   3746.70  122.911  ?   ?   611.270   10.054      ?      ? 
1 1 1    3    2   12 o  264.561   2.5299  699.785   9.4605  733.781   19.372  667.336   18.490  270.838   3.5763  258.285   3.5795 12.55322 5.059890 
1 1 1    3    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2   15 o  289.987   2.7304  841.713   11.176  830.490   23.071  852.258   21.676  288.105   4.0039  291.868   3.7133 -3.762268 5.460744 
1 1 1    3    2   16 o  259.306   2.4006  663.611   8.6326  754.876   20.174  595.347   15.090  274.667   3.6724  243.945   3.0928 30.72180 4.801285 
1 1 1    3    2   17 o  402.643   3.4937  1622.89   19.881  1594.02   38.775  1653.27   40.802  398.979   4.8592  406.307   5.0211 -7.328186 6.987404 
1 1 1    3    2   18 o  280.061   2.5957  784.526   10.268  764.848   19.839  805.641   21.286  276.430   3.5884  283.693   3.7516 -7.263611 5.191442 
1 1 1    3    2   19 o  170.587   1.9076  289.965   4.5832  318.228   9.8550  265.393   8.5678  178.321   2.7633  162.852   2.6305 15.46886 3.815157 
1 1 1    3    2   20 o  237.087   2.3306  562.561   7.8108  587.123   15.962  539.025   15.295  242.152   3.2959  232.021   3.2961 10.13071 4.661263 
1 1 1    3    2   21 o  148.274   1.6500  220.432   3.4469  229.736   6.6755  210.499   7.1270  151.521   2.2028  145.027   2.4571 6.494064 3.299998 
1 1 1    3    2   22 o   74.844   1.1474   55.160   1.1950   65.461   2.7709   47.349   2.1012   80.890   1.7128   68.798   1.5271 12.09190 2.294706 
1 1 1    3    2   23 o  179.688   1.8757  323.194   4.7656  323.752   9.6399  322.649   9.4249  179.839   2.6802  179.536   2.6248 0.3028259 3.751360 
1 1 1    3    2   24 o  150.444   1.6341  225.946   3.4575  216.932   6.4451  236.378   7.4588  147.223   2.1889  153.665   2.4270 -6.441727 3.268244 
1 1 1    3    2   25 o   80.087   1.2728   63.918   1.4362   57.382   2.6972   71.363   3.0720   75.727   1.7809   84.448   1.8189 -8.721573 2.545552 
1 1 1    3    2   26 o  194.193   1.9810  377.758   5.4381  384.863   11.108  370.944   10.654  195.977   2.8341  192.409   2.7685 3.567459 3.961908 
1 1 1    3    2   27 o  182.149   1.9838  332.177   5.0919  323.014   9.6307  342.457   10.804  179.508   2.6825  184.789   2.9234 -5.281418 3.967640 
1 1 1    3    2   28 f  131.738   1.5543  173.655   2.8830  179.512   6.1563  168.496   5.4221  133.809   2.3004  129.667   2.0908 4.141647 3.108553 
1 1 1    3    2   29 o   17.057   2.6223   2.9496   0.6717   0.9738   1.2380   5.2931   1.4684   11.183   4.1540   22.932   3.2017 -11.74898 5.244670 
1 1 1    3    2   30 o   72.832   1.2290   53.039   1.2629   49.545   2.3992   56.921   2.6665   70.309   1.7062   75.355   1.7693 -5.045662 2.457943 
1 1 1    3    2   31 o   65.465   1.3139   42.953   1.2145   44.329   2.5313   41.684   2.3347   66.466   1.9042   64.463   1.8109 2.002876 2.627815 
1 1 1    3    2   32 o   95.400   1.2933   91.429   1.7411   89.343   3.5881   93.395   3.3823   94.327   1.9019   96.472   1.7530 -2.145126 2.586566 
1 1 1    3    2   33 o   32.792   1.5803   10.612   0.7121   15.108   1.6650   7.2530   1.2442   38.749   2.1485   26.835   2.3182 11.91448 3.160687 
1 1 1    3    2   34 o  102.893   1.5058  106.300   2.1784  101.198   4.0489  112.242   4.7155  100.267   2.0190  105.519   2.2344 -5.251945 3.011519 
1 1 1    3    2   35 o   39.709   1.4768   15.845   0.8143   16.487   1.8524   15.342   1.4531   40.388   2.2933   39.030   1.8615 1.357697 2.953676 
1 1 1    3    2   36 o   68.423   1.3331   47.259   1.2893   46.403   2.6051   48.098   2.5528   67.797   1.9212   69.049   1.8486 -1.251869 2.666134 
1 1 1    3    2   37 o   37.341   1.8486   14.073   0.9549   12.979   1.6681   15.538   2.2333   35.737   2.3338   38.944   2.8674 -3.206264 3.697122 
1 1 1    3    2   38 f   48.200   1.6926   23.668   1.1259   23.442   1.9937   23.962   2.5866   48.055   2.0744   48.345   2.6752 -0.2906189 3.385219 
1 1 1    3    2   39 o   19.514   2.9414   4.3462   0.8152   6.1563   1.5544   2.3501   1.7142   24.284   3.2005   14.744   4.9359 9.539941 5.882754 
1 1 1    3    2   40 o   15.658   3.4757   2.2210   1.0676   4.9060   2.0275  -0.7649   2.2548   20.609   4.9696   10.708   4.8607 9.900841 6.951494 
1 1 1    3    2   41 o   18.001   3.4084   3.8016   0.8820   4.0858   1.8831   3.5512   1.6589   18.562   4.9715   17.439   4.6640 1.123102 6.816840 
1 1 1    3    2   42 o   54.795   1.6516   30.709   1.2571   36.145   2.9338   26.634   2.1995   58.827   2.4935   50.764   2.1665 8.063759 3.303227 
1 1 1    3    2   43 o   31.957   2.0420   10.915   0.9049   10.454   1.9999   11.296   1.6527   31.105   3.2147   32.808   2.5188 -1.703249 4.083929 
1 1 1    3    2   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    4 o  456.588   7.4706   0.0000   0.0000  ?   ?   2091.54   68.220  ?   ?   456.588   7.4706      ?      ? 
1 1 1    3    3    5 o  165.412   1.6402  269.816   3.7641  240.261   6.5802  309.319   8.7951  154.982   2.1229  175.842   2.5009 -20.85913 3.280399 
1 1 1    3    3    6 o  222.157   2.1614  493.507   6.7829  483.093   13.124  504.646   14.039  219.736   2.9862  224.578   3.1256 -4.842575 4.322866 
1 1 1    3    3    7 o  330.015   2.9993  1090.09   13.998  1099.43   28.204  1080.88   27.789  331.418   4.2551  328.611   4.2283 2.806549 5.998661 
1 1 1    3    3    8 o  258.626   2.3397  669.160   8.5564  686.843   17.262  651.780   16.967  262.014   3.2940  255.238   3.3237 6.776733 4.679470 
1 1 1    3    3    9 o  328.725   2.8977  1079.66   13.442  1123.15   28.235  1040.15   25.657  335.028   4.2138  322.422   3.9788 12.60693 5.795445 
1 1 1    3    3   10 o  343.686   3.0010  1179.17   14.548  1117.43   27.590  1248.05   30.778  334.194   4.1278  353.178   4.3573 -18.98364 6.002083 
1 1 1    3    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3   12 o  260.226   2.4176  663.357   8.6791  793.878   20.831  570.138   14.878  281.707   3.6973  238.745   3.1158 42.96233 4.835128 
1 1 1    3    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3   15 o  302.855   2.7815  915.915   11.883  962.153   25.083  874.287   22.582  310.100   4.0443  295.610   3.8196 14.48944 5.562902 
1 1 1    3    3   16 o  285.558   2.6531  815.499   10.705  765.990   20.893  867.526   21.956  276.674   3.7757  294.443   3.7283 -17.76917 5.306239 
1 1 1    3    3   17 o  338.675   3.0527  1148.25   14.611  1147.58   28.600  1148.95   29.872  338.582   4.2235  338.769   4.4089 -0.1870422 6.105483 
1 1 1    3    3   18 o  221.933   2.3024  491.359   7.1694  514.351   15.670  471.969   13.216  226.692   3.4563  217.174   3.0427 9.518539 4.604745 
1 1 1    3    3   19 o  218.769   2.2957  475.461   7.0529  419.392   12.924  542.819   15.526  204.686   3.1570  232.852   3.3339 -28.16594 4.591433 
1 1 1    3    3   20 o  119.593   1.4526  139.328   2.3852  116.478   4.0305  172.453   5.8429  107.903   1.8676  131.283   2.2253 -23.38015 2.905194 
1 1 1    3    3   21 o  134.520   1.5333  181.064   2.9165  180.191   5.7661  181.958   5.9013  134.193   2.1485  134.847   2.1881 -0.6545563 3.066564 
1 1 1    3    3   22 o  322.031   2.9506  1039.77   13.438  1045.49   26.905  1034.07   26.846  322.917   4.1659  321.146   4.1797 1.770569 5.901251 
1 1 1    3    3   23 o  228.857   4.2592  525.115   19.495  525.115   19.495  ?   ?   228.857   4.2592  ?   ?       ?      ? 
1 1 1    3    3   24 o  146.069   1.4805  213.049   3.0453  222.489   6.5126  204.758   5.7201  149.096   2.1840  143.042   1.9994 6.054520 2.961041 
1 1 1    3    3   25 o  157.539   1.6847  247.762   3.7432  274.013   7.9104  224.182   7.1055  165.437   2.3908  149.641   2.3742 15.79588 3.369342 
1 1 1    3    3   26 o  189.482   2.0332  358.505   5.3553  347.910   9.5877  371.911   12.131  186.362   2.5723  192.601   3.1493 -6.238266 4.066356 
1 1 1    3    3   27 o  107.970   1.4378  116.453   2.1840  112.026   4.0796  121.553   4.7002  105.775   1.9284  110.164   2.1332 -4.389763 2.875698 
1 1 1    3    3   28 o   67.954   1.2118   46.052   1.1566   54.906   2.4822   38.326   2.1658   74.047   1.6761   61.861   1.7505 12.18570 2.423522 
1 1 1    3    3   29 o   27.647   1.7219   7.7144   0.6674   6.4973   1.3271   8.9457   1.3425   25.434   2.6090   29.860   2.2479 -4.426733 3.443790 
1 1 1    3    3   30 o   57.431   1.2184   33.035   0.9800   32.754   1.8094   33.368   2.1381   57.175   1.5823   57.688   1.8532 -0.5128288 2.436817 
1 1 1    3    3   31 o   67.415   1.3130   45.767   1.2441   39.635   2.4730   51.975   2.5037   62.840   1.9677   71.990   1.7389 -9.149704 2.625924 
1 1 1    3    3   32 o   47.267   1.4169   22.486   0.9417   19.182   1.8371   25.961   1.9323   43.687   2.1025   50.848   1.9001 -7.161049 2.833890 
1 1 1    3    3   33 o   33.572   1.5024   11.288   0.7102   12.844   1.5237   9.9287   1.3302   35.729   2.1323   31.415   2.1171 4.314072 3.004853 
1 1 1    3    3   34 o   75.036   1.4145   56.336   1.4892   61.422   3.2840   52.116   2.7249   78.090   2.1027   71.981   1.8928 6.108910 2.829100 
1 1 1    3    3   35 f   69.855   1.3912   49.320   1.3686   44.083   2.7341   54.568   2.7402   66.103   2.0680   73.606   1.8614 -7.503448 2.782385 
1 1 1    3    3   36 o   66.903   1.4388   45.257   1.3599   42.363   2.6880   48.221   2.7525   64.723   2.0765   69.084   1.9922 -4.361031 2.877622 
1 1 1    3    3   37 o   9.4800   3.0359  -0.4910   0.7529  -0.5990   1.1489  -0.2857   2.1842   7.6407   3.4687   11.319   4.9835 -3.678484 6.071836 
1 1 1    3    3   38 o   36.425   1.9936   13.893   0.9967   16.291   1.8862   11.207   2.1135   39.970   2.3595   32.880   3.2140 7.089504 3.987139 
1 1 1    3    3   39 o   15.293   3.4762   2.4998   0.9094   1.2718   2.0552   3.4744   1.6312   13.051   5.2168   17.535   4.5958 -4.483374 6.952400 
1 1 1    3    3   40 o   21.371   3.3531   5.2946   1.0245   7.0963   1.9569   3.3147   2.1504   25.775   3.7960   16.967   5.5284 8.808117 6.706188 
1 1 1    3    3   41 o   20.852   3.3160   4.7342   0.9167   2.9399   1.4653   7.7322   2.4484   15.963   4.4341   25.740   4.9319 -9.776731 6.632090 
1 1 1    3    3   42 o   50.580   1.5783   26.597   1.1079   27.479   2.0214   25.528   2.4515   51.715   1.9543   49.445   2.4790 2.270184 3.156700 
1 1 1    3    3   43 o   52.011   1.6523   27.943   1.1814   26.278   2.0459   30.219   2.7955   50.457   2.0274   53.564   2.6095 -3.106945 3.304515 
1 1 1    3    3   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4    0 o  396.704   6.5606   0.0000   0.0000  ?   ?   1577.40   52.052  ?   ?   396.704   6.5606      ?      ? 
1 1 1    3    4    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4    2 o  325.302   4.1296  1060.53   18.987  1042.45   38.477  1078.15   37.485  322.550   5.9645  328.053   5.7132 -5.502838 8.259251 
1 1 1    3    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4    4 o  151.002   1.5117  225.418   3.1859  258.284   7.2653  199.751   5.6740  160.688   2.2607  141.316   2.0075 19.37164 3.023396 
1 1 1    3    4    5 o  259.752   2.4146  675.221   8.8676  672.780   17.953  677.603   17.523  259.286   3.4620  260.219   3.3669 -0.9328613 4.829215 
1 1 1    3    4    6 o  112.971   1.2477  123.938   1.9344  157.326   4.7585  101.069   3.2594  125.417   1.8971  100.525   1.6212 24.89137 2.495428 
1 1 1    3    4    7 f  269.801   2.4288  716.773   9.1083  619.914   15.959  845.552   21.218  248.916   3.2057  290.685   3.6497 -41.76978 4.857661 
1 1 1    3    4    8 o  303.720   2.7192  922.508   11.674  887.451   22.794  959.308   23.928  297.810   3.8270  309.630   3.8639 -11.82034 5.438354 
1 1 1    3    4    9 o  114.909   1.3246  128.839   2.1019  105.400   3.6004  161.716   5.0504  102.659   1.7536  127.159   1.9858 -24.49985 2.649255 
1 1 1    3    4   10 o  455.760   3.9216  2078.31   25.258  2047.65   49.204  2110.64   51.898  452.315   5.4391  459.204   5.6509 -6.888916 7.843275 
1 1 1    3    4   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   12 o  380.635   4.2056  1439.42   21.218  1502.38   54.248  1398.98   34.849  387.350   7.0025  373.921   4.6599 13.42877 8.411298 
1 1 1    3    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   15 o  258.550   2.2651  667.221   8.2637  710.713   17.431  628.015   15.713  266.542   3.2698  250.559   3.1356 15.98299 4.530291 
1 1 1    3    4   16 o  383.975   3.2995  1474.65   17.899  1526.06   37.054  1426.62   34.624  390.436   4.7453  377.515   4.5858 12.92111 6.599056 
1 1 1    3    4   17 o  281.947   2.5905  795.520   10.325  759.773   20.383  832.216   20.923  275.527   3.6989  288.368   3.6279 -12.84109 5.181047 
1 1 1    3    4   18 o   83.268   1.2113   64.946   1.3448   43.238   2.1412  101.603   3.6157   65.749   1.6283  100.786   1.7938 -35.03680 2.422594 
1 1 1    3    4   19 o   41.986   1.2173   17.741   0.7108   13.422   1.3670   22.419   1.4807   36.629   1.8661   47.343   1.5638 -10.71434 2.434688 
1 1 1    3    4   20 o  125.477   1.6494  157.064   2.9161  147.846   5.4774  167.559   6.2362  121.555   2.2530  129.400   2.4097 -7.844589 3.298884 
1 1 1    3    4   21 o  307.173   2.7710  943.773   12.009  991.245   25.322  900.955   22.840  314.487   4.0260  299.858   3.8085 14.62936 5.541971 
1 1 1    3    4   22 o  141.775   1.5883  200.622   3.1707  191.524   5.9443  211.022   6.7953  138.344   2.1484  145.206   2.3399 -6.861984 3.176561 
1 1 1    3    4   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   24 o  211.042   2.1343  445.483   6.3525  431.434   12.076  461.076   13.403  207.549   2.9092  214.535   3.1238 -6.985977 4.268646 
1 1 1    3    4   25 o  136.276   1.5721  185.917   3.0235  204.527   6.1931  168.164   5.9075  142.944   2.1663  129.609   2.2790 13.33519 3.144272 
1 1 1    3    4   26 o  169.338   2.5071  287.235   8.4910  287.235   8.4910  ?   ?   169.338   2.5071  ?   ?       ?      ? 
1 1 1    3    4   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   28 o  122.371   1.4517  149.500   2.4975  159.093   5.4190  141.300   4.6326  125.986   2.1506  118.757   1.9504 7.229668 2.903357 
1 1 1    3    4   29 o   63.363   1.1417   40.328   1.0175   38.170   2.1197   42.320   1.9569   61.721   1.7171   65.005   1.5052 -3.283691 2.283441 
1 1 1    3    4   30 o   34.821   1.3955   12.040   0.6768   9.1453   1.2257   15.609   1.5114   30.192   2.0299   39.451   1.9156 -9.258652 2.791055 
1 1 1    3    4   31 o   54.320   1.2131   29.709   0.9234   35.282   1.8924   24.398   1.8033   59.326   1.5949   49.314   1.8283 10.01116 2.426200 
1 1 1    3    4   32 o   60.599   1.2865   36.900   1.0995   33.178   2.1658   40.738   2.2333   57.484   1.8838   63.714   1.7526 -6.230869 2.573013 
1 1 1    3    4   33 o   39.361   1.5552   15.525   0.8622   17.323   1.8524   13.959   1.6128   41.479   2.2329   37.242   2.1653 4.236904 3.110373 
1 1 1    3    4   34 o   67.736   1.3531   46.239   1.2901   44.664   2.6972   47.684   2.4730   66.604   2.0248   68.869   1.7954 -2.264671 2.706171 
1 1 1    3    4   35 o   41.261   1.6473   17.276   0.9486   17.870   1.7572   16.580   2.0613   42.080   2.0879   40.442   2.5485 1.637669 3.294554 
1 1 1    3    4   36 o   43.470   1.5416   19.375   0.9300   23.335   1.8432   15.342   1.8770   48.072   1.9171   38.868   2.4146 9.203709 3.083100 
1 1 1    3    4   37 o   85.591   1.3495   73.795   1.6227   70.029   3.0013   78.228   3.5328   83.273   1.8021   87.909   2.0094 -4.635544 2.699083 
1 1 1    3    4   38 o   62.038   1.5052   39.010   1.3159   37.030   2.4791   41.251   2.8047   60.399   2.0523   63.677   2.2023 -3.277946 3.010309 
1 1 1    3    4   39 f   21.467   3.1866   5.1924   0.9348   4.6694   1.9630   5.6678   1.7848   20.214   4.8995   22.720   4.0757 -2.505785 6.373117 
1 1 1    3    4   40 o   35.546   2.2761   13.453   1.0851   14.518   1.8924   12.021   2.5436   37.543   2.5203   33.549   3.7909 3.993866 4.552211 
1 1 1    3    4   41 o   33.016   2.4809   12.172   1.0592   14.506   1.8616   9.0900   2.4576   37.406   2.4884   28.626   4.2927 8.780237 4.961771 
1 1 1    3    4   42 o   26.962   2.4502   7.7798   0.9192   6.6539   1.6159   9.2651   2.1320   24.865   3.2493   29.060   3.6682 -4.194881 4.900389 
1 1 1    3    4   43 o   22.991   3.1102   6.2060   0.9723   6.1071   1.8708   6.3130   2.0244   22.912   4.2422   23.071   4.5495 -0.1588039 6.220417 
1 1 1    3    4   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5    0 o  328.810   4.1134  1082.71   19.093  1097.06   39.715  1069.42   36.772  330.887   6.0013  326.733   5.6272 4.154297 8.226818 
1 1 1    3    5    1 o  206.900   1.8535  422.232   5.3428  493.894   12.309  367.273   9.4402  222.189   2.7700  191.611   2.4634 30.57849 3.706945 
1 1 1    3    5    2 o  155.424   1.5077  237.267   3.2438  280.504   7.6800  205.652   5.6156  167.457   2.2931  143.390   1.9582 24.06741 3.015427 
1 1 1    3    5    3 o  226.416   2.1475  510.660   6.8284  546.174   14.927  480.715   12.586  233.633   3.1945  219.199   2.8709 14.43428 4.294989 
1 1 1    3    5    4 o  341.004   3.7322  1151.56   16.711  1224.83   43.764  1106.31   27.034  349.562   6.2598  332.446   4.0659 17.11600 7.464334 
1 1 1    3    5    5 o  375.123   6.3664   0.0000   0.0000  ?   ?   1410.60   47.763  ?   ?   375.123   6.3664      ?      ? 
1 1 1    3    5    6 o  217.098   2.0727  470.064   6.3453  434.325   11.984  510.283   13.486  208.357   2.8758  225.839   2.9858 -17.48177 4.145493 
1 1 1    3    5    7 o  322.191   2.8792  1038.92   13.116  1070.44   26.407  1007.82   26.060  327.049   4.0371  317.334   4.1060 9.714355 5.758312 
1 1 1    3    5    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5    9 o  437.576   3.8010  1911.67   23.468  1773.56   44.599  2065.06   49.530  420.943   5.2975  454.209   5.4523 -33.26572 7.602082 
1 1 1    3    5   10 o  378.276   3.3356  1429.37   17.782  1482.14   37.755  1382.38   33.614  384.855   4.9051  371.697   4.5217 13.15781 6.671224 
1 1 1    3    5   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   14 o  185.794   1.7996  345.100   4.7264  360.247   9.6614  330.593   9.2529  189.783   2.5454  181.805   2.5447 7.978790 3.599251 
1 1 1    3    5   15 o  379.486   3.3710  1441.32   18.089  1444.64   35.927  1437.96   36.434  379.928   4.7281  379.043   4.8060 0.8848267 6.741902 
1 1 1    3    5   16 o  379.033   3.3246  1435.13   17.781  1353.32   33.826  1525.80   37.488  367.679   4.5999  390.388   4.8013 -22.70926 6.649202 
1 1 1    3    5   17 o  473.951   4.0991  2249.38   27.457  2161.77   53.440  2341.95   56.473  464.474   5.7528  483.427   5.8408 -18.95383 8.198184 
1 1 1    3    5   18 o   75.885   1.1342   57.646   1.2058   58.236   2.2426   56.961   2.6081   76.306   1.4695   75.463   1.7281 0.8423615 2.268376 
1 1 1    3    5   19 o  170.923   1.9800  291.987   4.7718  328.412   9.9563  258.462   9.1638  181.148   2.7481  160.697   2.8512 20.45038 3.960029 
1 1 1    3    5   20 o   59.410   0.9728   32.197   0.7526   54.377   2.1596   20.334   1.1551   73.731   1.4645   45.088   1.2809 28.64316 1.945639 
1 1 1    3    5   21 o  298.800   2.6701  894.596   11.282  892.928   22.416  896.286   22.714  298.523   3.7545  299.077   3.7974 -0.5539551 5.340122 
1 1 1    3    5   22 o  251.387   2.3687  631.838   8.3930  608.799   15.870  657.699   17.815  246.548   3.2184  256.225   3.4763 -9.677399 4.737427 
1 1 1    3    5   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   24 f   59.369   1.1212   35.206   0.9361   29.737   1.7818   41.260   1.9722   54.518   1.6341   64.220   1.5355 -9.701824 2.242345 
1 1 1    3    5   25 o  243.024   2.3580  591.781   8.1005  604.035   16.576  580.070   15.842  245.476   3.3764  240.571   3.2926 4.904694 4.716095 
1 1 1    3    5   26 o  109.895   1.4301  118.986   2.1730  105.735   3.7632  137.094   5.1425  102.781   1.8307  117.010   2.1975 -14.22958 2.860123 
1 1 1    3    5   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   28 o  164.868   1.7584  271.803   4.0840  290.224   8.7460  255.667   7.6616  170.074   2.5712  159.662   2.3993 10.41154 3.516799 
1 1 1    3    5   29 o   81.499   1.3342   66.114   1.5267   59.597   2.7955   73.955   3.3638   77.113   1.8126   85.885   1.9583 -8.772461 2.668455 
1 1 1    3    5   30 o   62.466   1.2382   39.391   1.0815   43.155   2.0705   35.276   2.2641   65.626   1.5775   59.306   1.9088 6.320808 2.476305 
1 1 1    3    5   31 o   49.935   1.4377   24.660   0.9975   18.576   1.7756   32.459   2.2764   43.010   2.0642   56.861   2.0017 -13.85034 2.875345 
1 1 1    3    5   32 o   66.212   1.2805   44.005   1.1935   50.620   2.4760   37.850   2.3040   71.025   1.7431   61.399   1.8763 9.625763 2.560982 
1 1 1    3    5   33 o   43.336   1.6638   19.071   1.0083   21.986   1.9937   16.088   2.0398   46.742   2.1327   39.929   2.5543 6.812748 3.327567 
1 1 1    3    5   34 o   36.140   1.7378   13.100   0.8814   15.658   1.9261   10.942   1.6251   39.370   2.4462   32.909   2.4691 6.461086 3.475643 
1 1 1    3    5   35 o   46.205   1.5332   21.173   0.9376   19.741   1.5206   23.476   2.4453   44.290   1.7167   48.119   2.5409 -3.828815 3.066455 
1 1 1    3    5   36 f   49.357   1.4532   24.638   1.0102   24.601   1.9200   24.680   2.1320   49.346   1.9454   49.368   2.1592 -0.2193069E-01 2.906379 
1 1 1    3    5   37 o   51.108   1.5074   26.440   1.0872   27.783   2.2856   25.221   2.0736   52.327   2.1839   49.890   2.0782 2.436863 3.014704 
1 1 1    3    5   38 o   12.644   3.5021   1.2179   0.9004   1.2810   1.6005   1.1366   2.0582   12.335   4.6894   12.953   5.2027 -0.6177950 7.004119 
1 1 1    3    5   39 o   12.640   3.4407   1.3575   0.8543   1.2196   1.5145   1.5360   1.9599   11.947   4.5558   13.333   5.1574 -1.386776 6.881418 
1 1 1    3    5   40 o   20.993   3.2535   4.9524   0.9248   4.5128   1.6404   5.5204   2.1197   20.093   4.2166   21.892   4.9559 -1.798523 6.506960 
1 1 1    3    5   41 o   36.620   2.1744   14.165   1.1256   13.544   2.2180   14.804   2.2856   35.792   3.0985   37.449   3.0515 -1.657684 4.348845 
1 1 1    3    5   42 o   32.801   2.4247   11.657   1.1215   11.999   2.3624   11.348   2.1350   33.157   3.5624   32.445   3.2902 0.7120476 4.849325 
1 1 1    3    5   43 o   44.752   1.8400   21.050   1.1600   18.349   2.2118   24.029   2.4392   41.695   2.6524   47.809   2.5510 -6.113434 3.680021 
1 1 1    3    5   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6    0 o   73.389   1.1191   53.505   1.0387   55.204   2.8785   52.547   1.6251   74.291   1.9373   72.486   1.1210 1.804863 2.238217 
1 1 1    3    6    1 o  319.961   3.9862  1020.98   17.920  1097.22   39.103  956.485   33.079  330.908   5.9085  309.013   5.3524 21.89410 7.972373 
1 1 1    3    6    2 o  300.158   3.7492  902.390   15.914  894.412   31.531  910.519   32.130  298.821   5.2759  301.495   5.3285 -2.673615 7.498498 
1 1 1    3    6    3 o  330.053   3.9816  1089.88   18.545  1050.79   35.411  1132.85   38.938  323.867   5.4669  336.239   5.7902 -12.37225 7.963219 
1 1 1    3    6    4 o  357.537   6.0712  1281.19   43.413  1281.19   43.413  ?   ?   357.537   6.0712  ?   ?       ?      ? 
1 1 1    3    6    5 o  166.690   1.6131  276.626   3.7866  309.418   8.1469  248.150   7.0748  175.875   2.3161  157.505   2.2459 18.37068 3.226216 
1 1 1    3    6    6 o  128.904   1.3439  163.423   2.4077  139.976   4.2148  194.663   5.6156  118.301   1.7814  139.507   2.0127 -21.20556 2.687768 
1 1 1    3    6    7 o  133.145   1.9519   0.0000   0.0000  ?   ?   177.307   5.1978  ?   ?   133.145   1.9519      ?      ? 
1 1 1    3    6    8 o  345.308   3.1053  1188.69   15.102  1105.64   28.241  1284.14   32.459  332.401   4.2480  358.215   4.5306 -25.81360 6.210648 
1 1 1    3    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   10 o  219.894   2.1281  466.502   6.3387  593.553   16.220  385.001   10.405  243.592   3.3294  196.196   2.6517 47.39691 4.256279 
1 1 1    3    6   11 o  296.871   2.6412  880.896   11.080  845.881   21.492  918.159   22.871  290.788   3.6954  302.954   3.7747 -12.16650 5.282445 
1 1 1    3    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   13 o  208.611   2.0398  435.194   6.0140  439.787   12.316  430.811   11.753  209.685   2.9367  207.536   2.8317 2.149170 4.079522 
1 1 1    3    6   14 o  617.186   6.3257  3784.52   52.293  3998.57  131.297  3642.84   86.907  631.294   10.399  603.078   7.2053 28.21619 12.65133 
1 1 1    3    6   15 o  343.839   3.0763  1174.18   14.788  1286.73   33.221  1083.89   26.653  358.559   4.6325  329.119   4.0491 29.44049 6.152668 
1 1 1    3    6   16 f  381.597   3.3315  1456.75   17.940  1486.87   37.524  1429.16   34.373  385.358   4.8688  377.835   4.5486 7.522949 6.662950 
1 1 1    3    6   17 o  226.510   2.1217  512.080   6.7759  542.874   14.392  484.684   12.804  232.925   3.0895  220.096   2.9088 12.82950 4.243309 
1 1 1    3    6   18 o   63.087   1.0999   39.133   0.9624   29.095   1.7019   52.196   2.2149   53.934   1.5778   72.240   1.5330 -18.30583 2.199879 
1 1 1    3    6   19 o   89.504   1.3796   79.307   1.7225   71.574   3.0689   89.199   3.9260   84.586   1.8141   94.422   2.0790 -9.836128 2.759159 
1 1 1    3    6   20 o  150.732   1.6755  227.391   3.5703  235.899   7.1823  218.981   7.0994  153.537   2.3390  147.927   2.3996 5.610565 3.350956 
1 1 1    3    6   21 o  196.291   1.9678  385.643   5.4610  392.067   11.121  379.444   10.730  197.895   2.8097  194.687   2.7558 3.207550 3.935629 
1 1 1    3    6   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   23 o   66.656   1.2500   44.473   1.1699   36.858   2.2456   52.755   2.4422   60.695   1.8499   72.617   1.6816 -11.92245 2.500006 
1 1 1    3    6   24 o  320.796   2.9242  1030.18   13.176  1000.16   24.478  1065.18   28.539  315.807   3.8754  325.784   4.3800 -9.977234 5.848376 
1 1 1    3    6   25 o  231.335   2.3351  533.966   7.5991  494.797   14.100  579.747   16.481  222.197   3.1730  240.473   3.4268 -18.27528 4.670220 
1 1 1    3    6   26 o   11.387   2.7809   0.8306   0.6020   2.2303   1.3486  -0.2980   1.0875   14.762   4.3046   8.0121   3.5220 6.750079 5.561829 
1 1 1    3    6   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   28 o  149.684   1.5827  224.803   3.3461  238.599   6.7123  211.089   6.6724  154.277   2.1754  145.090   2.2994 9.186981 3.165375 
1 1 1    3    6   29 o   89.491   1.3168   80.335   1.6650   83.746   3.3116   76.886   3.3485   91.408   1.8114   87.573   1.9118 3.835052 2.633695 
1 1 1    3    6   30 o   46.817   1.4137   22.272   0.9158   24.889   1.7142   19.271   1.9661   49.828   1.7201   43.806   2.2441 6.021317 2.827456 
1 1 1    3    6   31 o   76.630   1.3512   58.024   1.4439   71.531   3.3085   47.564   2.5620   84.413   1.9597   68.847   1.8607 15.56668 2.702350 
1 1 1    3    6   32 o   81.912   1.3582   67.125   1.5637   63.504   2.8969   71.372   3.3976   79.539   1.8211   84.286   2.0155 -4.747192 2.716373 
1 1 1    3    6   33 f   49.425   1.5143   24.586   1.0582   23.774   2.0982   25.412   2.1350   48.599   2.1586   50.250   2.1244 -1.650867 3.028673 
1 1 1    3    6   34 o   69.616   1.4724   48.550   1.4400   57.532   3.1181   40.842   2.6757   75.570   2.0631   63.663   2.1015 11.90687 2.944888 
1 1 1    3    6   35 f   28.924   2.1445   8.7804   0.8193   9.8980   1.4223   7.2622   1.9323   31.283   2.2733   26.564   3.6370 4.719421 4.289063 
1 1 1    3    6   36 o   61.005   1.4983   38.013   1.2724   46.350   2.5774   29.884   2.5129   67.744   1.9023   54.267   2.3153 13.47696 2.996592 
1 1 1    3    6   37 o   57.415   1.4534   33.460   1.1720   34.354   2.2180   32.459   2.4852   58.283   1.9028   56.547   2.1975 1.736271 2.906811 
1 1 1    3    6   38 o   39.371   1.8325   15.552   0.9865   13.713   1.6650   18.226   2.4207   36.686   2.2693   42.057   2.8779 -5.370647 3.665005 
1 1 1    3    6   39 o   14.475   3.3542   2.2003   0.8384   3.0751   1.5421   1.1581   1.8371   16.514   4.5334   12.437   4.9447 4.076999 6.708366 
1 1 1    3    6   40 o   33.658   2.0475   11.751   0.9694   11.179   1.8063   12.414   2.0920   32.841   2.7501   34.475   3.0341 -1.634808 4.094994 
1 1 1    3    6   41 o   38.656   2.2804   15.889   1.2449   16.788   2.4883   14.988   2.4914   39.822   3.1243   37.491   3.3227 2.331425 4.560851 
1 1 1    3    6   42 o   18.220   3.5685   4.0622   0.9504   4.0827   1.8186   4.0397   1.9907   18.367   4.8704   18.073   5.2169 0.2938919 7.137016 
1 1 1    3    6   43 f   9.0209   2.8990  -1.1556   0.7412  -2.6020   1.1704   1.3425   2.0214   5.5412   2.7519   12.501   5.1033 -6.959353 5.797959 
1 1 1    3    7    0 o  213.197   2.6673  453.595   8.0204  490.948   17.007  420.255   15.179  221.476   3.8394  204.917   3.7036 16.55865 5.334566 
1 1 1    3    7    1 o  133.092   2.8033  177.217   7.4619  177.217   7.4619  ?   ?   133.092   2.8033  ?   ?       ?      ? 
1 1 1    3    7    2 o  144.844   1.4228  204.295   2.8261  251.873   6.9458  171.657   4.7647  158.682   2.1886  131.005   1.8185 27.67725 2.845501 
1 1 1    3    7    3 o  286.838   3.1048  828.472   12.007  796.790   28.825  851.091   20.579  282.052   5.1098  291.625   3.5284 -9.573029 6.209640 
1 1 1    3    7    4 o  196.725   1.8351  387.045   5.1033  394.060   10.429  380.323   9.9932  198.469   2.6275  194.981   2.5626 3.488312 3.670230 
1 1 1    3    7    5 o  111.461   1.1969  121.772   1.8508  101.053   3.2164  149.852   4.3592  100.518   1.5999  122.404   1.7807 -21.88520 2.393826 
1 1 1    3    7    6 o  369.316   3.2652  1365.14   17.051  1347.64   33.617  1383.15   34.600  366.918   4.5810  371.714   4.6541 -4.796143 6.530390 
1 1 1    3    7    7 o   67.230   0.8898   45.215   0.8452   44.627   1.7265   45.779   1.6558   66.801   1.2922   67.658   1.2237 -0.8569412 1.779670 
1 1 1    3    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   10 o  660.713   10.782  4378.95  142.479  4378.95  142.479  ?   ?   660.713   10.782  ?   ?       ?      ? 
1 1 1    3    7   11 o  464.782   3.9380  2160.30   25.857  2227.42   53.523  2097.57   50.024  471.753   5.6728  457.810   5.4634 13.94269 7.875916 
1 1 1    3    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   14 o  333.840   2.8818  1110.90   13.522  1180.56   29.378  1051.48   25.055  343.492   4.2763  324.188   3.8643 19.30414 5.763646 
1 1 1    3    7   15 o   95.167   1.2022   89.393   1.5982   76.468   2.8508  105.882   3.6372   87.441   1.6301  102.892   1.7675 -15.45128 2.404451 
1 1 1    3    7   16 o  313.824   2.8176  985.778   12.501  990.228   24.708  981.221   25.304  314.545   3.9276  313.103   4.0409 1.441620 5.635110 
1 1 1    3    7   17 o  329.512   2.8737  1085.76   13.370  1049.99   25.676  1124.63   27.897  323.864   3.9640  335.160   4.1617 -11.29550 5.747432 
1 1 1    3    7   18 o   67.654   1.1668   45.700   1.1113   47.272   2.3747   44.317   2.0890   68.745   1.7271   66.563   1.5692 2.181946 2.333507 
1 1 1    3    7   19 o  258.185   2.5250  665.913   9.1983  715.674   19.415  621.112   17.480  267.322   3.6314  249.048   3.5093 18.27391 5.049961 
1 1 1    3    7   20 o  211.014   2.1112  445.712   6.2928  443.305   12.223  448.266   12.970  210.434   2.9044  211.595   3.0648 -1.161240 4.222359 
1 1 1    3    7   21 o  147.508   1.6115  217.143   3.3529  196.596   6.3683  239.991   7.0810  140.160   2.2718  154.857   2.2863 -14.69746 3.223060 
1 1 1    3    7   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   23 o   71.812   1.2560   51.828   1.2633   54.897   2.3931   48.396   2.6757   74.077   1.6153   69.547   1.9237 4.530022 2.511909 
1 1 1    3    7   24 o  129.936   1.6154  169.197   2.9314  171.193   5.3944  166.822   6.4205  130.788   2.0623  129.083   2.4869 1.704376 3.230776 
1 1 1    3    7   25 o  207.654   2.1789  431.953   6.3953  422.931   12.491  441.418   13.105  205.439   3.0400  209.869   3.1222 -4.430115 4.357746 
1 1 1    3    7   26 o  180.853   1.8068  327.699   4.6210  328.556   9.2068  326.836   9.2774  181.092   2.5420  180.614   2.5683 0.4782104 3.613584 
1 1 1    3    7   27 o  129.852   1.6482  169.029   3.0258  166.032   6.0887  171.989   6.0150  128.704   2.3654  131.001   2.2958 -2.297180 3.296312 
1 1 1    3    7   28 o   39.310   1.3640   15.310   0.7507   18.245   1.6835   12.948   1.3548   42.669   1.9727   35.950   1.8842 6.719490 2.727945 
1 1 1    3    7   29 o   69.993   1.2834   48.023   1.2277   42.200   2.0675   56.537   3.0228   64.903   1.5927   75.083   2.0130 -10.18018 2.566884 
1 1 1    3    7   30 o   22.619   2.0154   5.2148   0.6266   5.6740   1.1397   4.6541   1.3916   23.762   2.3982   21.477   3.2398 2.284641 4.030819 
1 1 1    3    7   31 o   57.022   1.2319   32.633   0.9911   29.485   1.9446   35.906   2.0214   54.210   1.7936   59.833   1.6892 -5.622967 2.463771 
1 1 1    3    7   32 o   99.356   1.4890   99.496   2.0822  105.151   4.0335   93.462   4.3039  102.314   1.9712   96.398   2.2323 5.915184 2.978053 
1 1 1    3    7   33 o   75.722   1.3769   57.465   1.4702   62.715   3.1242   52.798   2.7771   78.972   1.9781   72.472   1.9160 6.499458 2.753849 
1 1 1    3    7   34 f   90.471   1.5393   81.923   1.9501   74.932   3.5328   90.538   4.3530   86.239   2.0483   94.703   2.2982 -8.464165 3.078523 
1 1 1    3    7   35 o   56.834   1.5492   31.931   1.2164   26.785   2.0890   39.107   2.9123   51.516   2.0275   62.152   2.3429 -10.63600 3.098338 
1 1 1    3    7   36 o   14.126   3.6054   1.7336   0.9580   0.6912   1.8493   2.8539   1.9876   11.897   4.8731   16.355   5.3150 -4.458505 7.210831 
1 1 1    3    7   37 o   58.131   1.4660   34.230   1.2021   38.154   2.4883   30.563   2.3255   61.369   2.0273   54.894   2.1182 6.475464 2.932041 
1 1 1    3    7   38 o   44.763   1.7514   20.827   1.0496   22.438   1.8186   18.629   2.4822   47.040   1.9331   42.486   2.9211 4.553745 3.502816 
1 1 1    3    7   39 f   10.802   3.3207  -0.3075   0.9896   0.8540   1.6404  -2.0736   2.4945   11.471   4.6293   10.133   4.7621 1.338585 6.641413 
1 1 1    3    7   40 o   42.316   1.6904   18.513   1.0029   20.963   1.9876   16.017   2.0244   45.249   2.1963   39.384   2.5702 5.865582 3.380729 
1 1 1    3    7   41 o   28.704   2.0567   8.6460   0.8320   8.3190   1.5729   9.0132   1.7664   28.185   2.7903   29.224   3.0222 -1.038685 4.113305 
1 1 1    3    7   42 o   39.068   1.8627   16.073   1.0063   11.655   1.9108   20.988   2.1258   33.192   2.8783   44.943   2.3650 -11.75029 3.725356 
1 1 1    3    7   43 o   52.271   1.7217   28.707   1.2646   26.410   2.6051   30.874   2.4576   50.066   2.6016   54.477   2.2556 -4.411114 3.443315 
1 1 1    3    8    0 o  280.846   3.6512  784.995   14.378  858.199   31.829  724.678   26.226  292.688   5.4374  269.004   4.8746 23.68335 7.302486 
1 1 1    3    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8    2 o  238.128   2.0855  561.443   6.9398  637.523   15.713  501.264   12.429  252.418   3.1125  223.837   2.7764 28.58110 4.170901 
1 1 1    3    8    3 o   75.021   1.3513   56.288   2.0275   56.288   2.0275  ?   ?    75.021   1.3513  ?   ?       ?      ? 
1 1 1    3    8    4 o  188.167   1.8024  352.117   4.7665  388.798   10.423  321.208   8.7828  197.142   2.6436  179.193   2.4507 17.94853 3.604774 
1 1 1    3    8    5 o  118.316   1.2409  137.171   2.0330  166.607   4.8230  115.722   3.5144  129.065   1.8685  107.567   1.6336 21.49794 2.481866 
1 1 1    3    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8    7 o  498.574   8.2821   0.0000   0.0000  ?   ?   2492.00   82.585  ?   ?   498.574   8.2821      ?      ? 
1 1 1    3    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8    9 o  258.800   2.3750  666.903   8.6453  619.008   16.030  722.976   18.767  248.763   3.2219  268.837   3.4904 -20.07390 4.750082 
1 1 1    3    8   10 o  215.553   2.0568  459.514   6.1834  411.365   10.998  521.355   14.125  202.802   2.7115  228.303   3.0935 -25.50150 4.113590 
1 1 1    3    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8   14 o  646.339   5.3819  4183.81   49.172  4039.98   96.154  4334.34  100.639  634.983   7.5713  657.695   7.6509 -22.71252 10.76387 
1 1 1    3    8   15 o  323.470   2.8598  1036.66   12.963  1207.32   28.954  898.313   23.470  347.326   4.1681  299.613   3.9167 47.71353 5.719578 
1 1 1    3    8   16 o  299.058   2.6694  894.548   11.276  914.306   23.350  876.094   21.808  302.244   3.8628  295.872   3.6854 6.371918 5.338861 
1 1 1    3    8   17 o  197.977   2.0220  392.230   5.6601  385.514   11.363  398.896   11.277  196.286   2.8946  199.667   2.8240 -3.380493 4.043976 
1 1 1    3    8   18 o  235.194   2.3182  553.107   7.7028  524.786   14.884  583.486   15.965  228.964   3.2503  241.425   3.3064 -12.46159 4.636459 
1 1 1    3    8   19 f  210.594   2.1980  437.570   6.4428  381.435   11.348  511.303   14.905  195.208   2.9066  225.979   3.2980 -30.77007 4.396018 
1 1 1    3    8   20 o  148.374   1.6180  219.953   3.3891  209.993   6.4850  230.857   7.0994  144.863   2.2383  151.885   2.3371 -7.021896 3.236056 
1 1 1    3    8   21 o  153.089   1.6644  230.081   3.5071  202.362   5.9965  269.132   8.4480  142.207   2.1084  163.971   2.5761 -21.76437 3.328874 
1 1 1    3    8   22 o  245.635   2.4325  603.631   8.4298  586.297   16.082  622.728   17.716  241.947   3.3234  249.323   3.5529 -7.375977 4.864979 
1 1 1    3    8   23 o  151.749   1.6480  228.260   3.4778  210.158   6.1563  251.762   7.9933  144.913   2.1241  158.585   2.5202 -13.67175 3.295971 
1 1 1    3    8   24 o  113.254   1.3697  128.169   2.1909  120.090   4.2179  136.900   4.5588  109.547   1.9251  116.962   1.9489 -7.414963 2.739388 
1 1 1    3    8   25 o  134.135   1.5379  179.745   2.9114  168.905   5.5511  191.702   6.1225  129.893   2.1368  138.377   2.2123 -8.483231 3.075703 
1 1 1    3    8   26 o   30.042   2.1399   9.6173   0.8301   12.377   1.5084   6.2392   1.8463   35.157   2.1452   24.927   3.7033 10.22958 4.279759 
1 1 1    3    8   27 o  145.777   1.8153  212.801   3.7359  232.178   7.7783  194.894   7.1885  152.155   2.5560  139.400   2.5784 12.75487 3.630607 
1 1 1    3    8   28 o   50.775   1.2947   25.967   0.9223   28.434   1.7910   23.347   1.9016   53.282   1.6806   48.267   1.9698 5.015148 2.589363 
1 1 1    3    8   29 f  112.379   1.4005  126.639   2.2207  126.456   4.2731  126.837   4.6234  112.307   1.9024  112.451   2.0557 -0.1445770 2.800942 
1 1 1    3    8   30 o   35.235   1.4135   12.509   0.7003   13.796   1.3824   11.188   1.4193   37.087   1.8637   33.383   2.1257 3.704281 2.827063 
1 1 1    3    8   31 o  112.746   1.4198  127.696   2.2624  133.918   4.5558  121.559   4.4943  115.483   1.9725  110.009   2.0427 5.474159 2.839602 
1 1 1    3    8   32 o   30.942   1.4386   9.7997   0.6113   12.549   1.2288   7.0779   1.2165   35.362   1.7375   26.522   2.2934 8.839750 2.877254 
1 1 1    3    8   33 o   79.373   1.3460   63.412   1.5083   66.942   2.9921   59.824   3.0413   81.618   1.8330   77.128   1.9716 4.490601 2.692037 
1 1 1    3    8   34 o   75.148   1.3270   56.556   1.4039   62.924   3.0321   51.066   2.6143   79.057   1.9176   71.240   1.8348 7.817360 2.654049 
1 1 1    3    8   35 f   30.755   2.3505   9.7823   1.0083   11.489   2.0029   8.0517   2.0306   33.554   2.9846   27.955   3.6319 5.599134 4.700937 
1 1 1    3    8   36 o   49.173   1.6274   24.852   1.1093   28.336   2.1135   21.003   2.3347   52.936   1.9963   45.410   2.5707 7.526451 3.254820 
1 1 1    3    8   37 o   32.936   2.1700   11.576   0.9490   13.833   1.7142   8.7767   2.1258   36.872   2.3245   29.001   3.6651 7.870687 4.340095 
1 1 1    3    8   38 o   39.787   1.8789   16.551   1.0268   12.260   2.0675   20.785   2.0398   34.423   3.0030   45.150   2.2589 -10.72681 3.757738 
1 1 1    3    8   39 o   9.8693   3.2024  -0.6465   0.8648  -0.8049   1.3087  -0.3379   2.5498   7.8831   3.6191   11.856   5.2843 -3.972461 6.404780 
1 1 1    3    8   40 o   48.668   1.5998   24.408   1.0931   26.293   2.1135   22.389   2.2641   50.717   2.0837   46.619   2.4283 4.097893 3.199687 
1 1 1    3    8   41 o   13.643   3.5502   1.9099   0.9029   1.4684   2.1842   2.2211   1.5391   13.240   5.3423   14.045   4.6770 -0.8048401 7.100354 
1 1 1    3    8   42 o   33.422   2.3230   12.093   1.0780   13.256   2.0306   10.777   2.2979   35.425   2.8661   31.420   3.6567 4.005280 4.646060 
1 1 1    3    8   43 o   22.744   2.5488   5.8172   0.7825   6.5894   1.4961   4.9705   1.6404   24.788   3.0177   20.700   4.1085 4.088003 5.097681 
1 1 1    3    9    0 o   90.356   1.1955   82.264   1.3937   79.184   3.6495   84.167   2.2548   88.974   2.0509   91.738   1.2290 -2.764038 2.390920 
1 1 1    3    9    1 o  207.500   1.9453  430.557   5.7043  439.747   11.729  421.856   11.105  209.653   2.7972  205.347   2.7040 4.306122 3.890515 
1 1 1    3    9    2 o  336.793   4.1175  1118.76   19.306  1331.69   44.688  956.789   33.992  364.533   6.1295  309.053   5.4993 55.47913 8.234910 
1 1 1    3    9    3 o  206.071   1.8922  416.292   5.4073  510.609   12.758  346.911   9.3850  225.918   2.8236  186.224   2.5198 39.69427 3.784456 
1 1 1    3    9    4 f  246.460   2.2768  607.372   7.9312  586.834   15.461  629.004   16.285  242.185   3.1921  250.734   3.2474 -8.548431 4.553547 
1 1 1    3    9    5 o  259.009   2.3335  671.063   8.5456  691.399   17.320  651.257   16.868  262.882   3.2942  255.136   3.3058 7.745834 4.666908 
1 1 1    3    9    6 o  440.575   4.5301  1950.05   27.097  1907.78   64.377  1980.78   46.793  436.327   7.3771  444.824   5.2597 -8.497650 9.060152 
1 1 1    3    9    7 o  588.310   9.5636  3471.57  112.527  3471.57  112.527  ?   ?   588.310   9.5636  ?   ?       ?      ? 
1 1 1    3    9    8 o  135.859   1.3807  183.877   2.6396  197.450   5.7016  172.176   4.9152  140.508   2.0289  131.209   1.8730 9.299088 2.761308 
1 1 1    3    9    9 o   93.974   1.0877   88.070   1.4376   84.391   2.6788   92.332   3.1027   91.862   1.4580   96.086   1.6145 -4.224289 2.175472 
1 1 1    3    9   10 o  505.372   6.0736  2553.81   43.326  2727.95   90.971  2395.45   82.726  521.774   8.7175  488.971   8.4592 32.80319 12.14710 
1 1 1    3    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9   12 o  507.824   4.2996  2575.81   30.794  2446.90   58.359  2719.83   65.197  494.418   5.9018  521.231   6.2541 -26.81317 8.599131 
1 1 1    3    9   13 o  575.670   10.030   0.0000   0.0000  ?   ?   3324.09  115.476  ?   ?   575.670   10.030      ?      ? 
1 1 1    3    9   14 o  364.352   3.1437  1322.42   16.116  1223.31   29.927  1438.06   34.919  349.638   4.2798  379.066   4.6060 -29.42856 6.287406 
1 1 1    3    9   15 o  298.625   2.6413  892.014   11.140  905.010   23.065  879.872   21.547  300.723   3.8349  296.528   3.6332 4.194733 5.282650 
1 1 1    3    9   16 o  170.694   1.7486  292.107   4.1994  279.635   8.7736  303.556   8.0548  167.188   2.6239  174.200   2.3119 -7.012573 3.497113 
1 1 1    3    9   17 f  333.662   2.9359  1113.23   13.823  1074.99   26.382  1155.32   29.037  327.664   4.0258  339.660   4.2744 -11.99576 5.871738 
1 1 1    3    9   18 o  125.582   1.5321  157.673   2.7191  149.468   5.2961  166.330   5.5880  122.227   2.1665  128.937   2.1669 -6.710289 3.064203 
1 1 1    3    9   19 o  190.774   1.9976  362.772   5.3656  393.978   11.566  335.769   10.009  198.389   2.9150  183.159   2.7322 15.22963 3.995276 
1 1 1    3    9   20 o  141.401   1.6823  200.019   3.3625  190.710   6.5925  209.710   6.8628  138.044   2.3878  144.758   2.3705 -6.714188 3.364635 
1 1 1    3    9   21 o  101.884   1.3211  103.770   1.9018  107.575   3.9322  100.205   3.6833  103.690   1.8961  100.077   1.8402 3.613220 2.642294 
1 1 1    3    9   22 o   80.466   1.6015   64.980   1.8151   70.124   3.5758   59.677   3.6864   83.713   2.1357   77.220   2.3870 6.493828 3.202963 
1 1 1    3    9   23 o  205.730   2.0123  422.862   5.8425  390.675   11.136  458.388   12.291  197.516   2.8190  213.943   2.8725 -16.42761 4.024687 
1 1 1    3    9   24 o  102.147   1.3627  102.530   1.9322   87.125   3.3669  123.276   4.5343   93.311   1.8041  110.984   2.0428 -17.67332 2.725395 
1 1 1    3    9   25 o   84.869   1.3163   71.895   1.5746   76.290   3.3546   68.008   2.9676   87.304   1.9212   82.434   1.8000 4.870422 2.632671 
1 1 1    3    9   26 o   81.629   1.3614   66.719   1.5713   68.014   3.1396   65.421   3.1457   82.423   1.9045   80.835   1.9458 1.588326 2.722736 
1 1 1    3    9   27 o   44.885   1.3247   20.340   0.8232   18.742   1.8125   21.670   1.5084   43.248   2.0954   46.522   1.6211 -3.274292 2.649305 
1 1 1    3    9   28 f   78.191   1.2280   61.242   1.3577   59.621   2.6911   62.893   2.7402   77.147   1.7441   79.236   1.7291 -2.089607 2.456000 
1 1 1    3    9   29 o   82.426   1.3341   68.077   1.5397   67.624   2.8416   68.613   3.3608   82.144   1.7296   82.708   2.0317 -0.5643387 2.668233 
1 1 1    3    9   30 o  120.296   1.5310  145.430   2.6017  151.078   5.1548  139.674   5.2531  122.670   2.1011  117.921   2.2274 4.749245 3.061995 
1 1 1    3    9   31 o   37.256   1.5631   13.632   0.8058   11.065   1.3885   17.182   1.9200   33.185   2.0921   41.328   2.3229 -8.143444 3.126150 
1 1 1    3    9   32 o   30.677   1.7914   9.6245   0.7587   12.122   1.5299   7.1670   1.5053   34.713   2.2036   26.641   2.8251 8.072535 3.582880 
1 1 1    3    9   33 o   76.565   1.2583   59.140   1.3546   65.415   2.6788   52.722   2.7402   80.714   1.6594   72.416   1.8920 8.297447 2.516609 
1 1 1    3    9   34 o   57.455   1.2546   33.362   1.0127   29.755   2.0613   36.846   1.9907   54.364   1.8958   60.546   1.6439 -6.181900 2.509299 
1 1 1    3    9   35 o   11.298   3.1554   0.8033   0.7488   0.5929   1.4868   1.0168   1.5084   10.850   4.3954   11.747   4.5284 -0.8966808 6.310770 
1 1 1    3    9   36 o   37.774   1.6653   14.461   0.8741   14.202   1.5698   14.786   1.9722   37.454   2.0956   38.094   2.5886 -0.6395912 3.330568 
1 1 1    3    9   37 o   10.858   3.2876  -0.6869   1.0159   1.2626   1.8094  -3.1826   2.3163   12.739   4.9497   8.9765   4.3282 3.762982 6.575117 
1 1 1    3    9   38 o   40.091   1.7803   16.577   0.9998   18.859   1.9784   14.245   2.0214   42.979   2.3016   37.203   2.7167 5.775826 3.560556 
1 1 1    3    9   39 o   34.862   2.2112   12.858   1.0262   13.523   1.7510   11.916   2.4791   36.276   2.4135   33.449   3.7058 2.827602 4.422451 
1 1 1    3    9   40 o   21.920   3.3219   5.6262   1.0287   3.5021   2.1289   7.6124   1.9907   17.221   5.4917   26.620   3.7391 -9.398291 6.643718 
1 1 1    3    9   41 o   17.758   3.5246   3.7988   0.9812   2.3101   2.1658   5.0319   1.7940   14.637   5.4828   20.878   4.4306 -6.241892 7.049223 
1 1 1    3    9   42 o   36.198   1.9874   13.833   1.0094   14.183   1.9046   13.437   2.1473   36.830   2.5857   35.567   3.0187 1.262886 3.974738 
1 1 1    3    9   43 o   53.324   1.7852   30.099   1.3283   26.723   2.7802   33.187   2.5436   50.175   2.7705   56.472   2.2521 -6.297096 3.570345 
1 1 1    3   10    0 o  217.600   2.4671  482.016   7.2587  526.583   12.816  423.807   16.739  229.426   2.7931  205.773   4.0674 23.65215 4.934118 
1 1 1    3   10    1 o  415.810   5.0347  1731.84   29.568  1672.71   56.955  1795.68   61.489  408.460   6.9719  423.160   7.2655 -14.70029 10.06949 
1 1 1    3   10    2 o   68.486   0.7710   46.585   0.7421   40.240   1.3701   54.083   1.6189   63.433   1.0800   73.539   1.1007 -10.10534 1.542064 
1 1 1    3   10    3 o  156.346   1.5057  244.454   3.3277  255.953   6.7584  233.300   6.5556  159.968   2.1124  152.725   2.1462 7.243408 3.011413 
1 1 1    3   10    4 o   72.826   0.8761   48.749   0.8342   33.417   1.2841   77.175   2.3808   57.806   1.1107   87.846   1.3551 -30.03959 1.752125 
1 1 1    3   10    5 o   61.838   0.9149   38.109   0.7958   36.087   1.4807   40.458   1.7203   60.070   1.2325   63.605   1.3524 -3.534031 1.829713 
1 1 1    3   10    6 o  239.905   2.1755  575.442   7.3751  563.490   14.337  588.103   15.188  237.343   3.0203  242.468   3.1320 -5.125229 4.351029 
1 1 1    3   10    7 o  228.443   2.1035  521.086   6.7807  498.349   12.918  546.207   14.273  223.209   2.8936  233.678   3.0539 -10.46886 4.207064 
1 1 1    3   10    8 o  488.970   7.9896   0.0000   0.0000  ?   ?   2395.11   78.133  ?   ?   488.970   7.9896      ?      ? 
1 1 1    3   10    9 o   99.202   1.1798   98.682   1.6462   93.502   3.4314  103.459   3.1642   96.693   1.7744  101.711   1.5555 -5.018799 2.359647 
1 1 1    3   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   10   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   10   13 o  530.219   4.3943  2809.19   32.867  2677.87   62.417  2955.26   69.424  517.175   6.0344  543.263   6.3896 -26.08722 8.788647 
1 1 1    3   10   14 o  416.224   3.5560  1734.07   20.929  1701.81   41.420  1767.03   42.308  412.312   5.0229  420.137   5.0350 -7.824799 7.111973 
1 1 1    3   10   15 o  161.250   1.5903  260.062   3.6251  271.896   7.3482  248.540   7.1547  164.870   2.2285  157.629   2.2695 7.241119 3.180659 
1 1 1    3   10   16 o  278.491   2.5167  775.814   9.9059  817.280   20.275  736.201   19.369  285.764   3.5475  271.217   3.5707 14.54636 5.033413 
1 1 1    3   10   17 o  374.735   3.2942  1403.28   17.387  1339.57   32.655  1475.83   37.187  365.690   4.4649  383.780   4.8448 -18.09070 6.588409 
1 1 1    3   10   18 o  161.854   1.7476  259.926   3.9667  216.693   7.2653  311.915   8.7368  147.156   2.4686  176.552   2.4743 -29.39632 3.495120 
1 1 1    3   10   19 o  234.298   2.3352  549.353   7.7327  531.563   15.059  568.129   15.895  230.404   3.2679  238.191   3.3365 -7.786270 4.670299 
1 1 1    3   10   20 o  286.923   2.7078  823.851   10.962  797.346   20.920  853.029   23.031  282.100   3.7080  291.746   3.9471 -9.646454 5.415553 
1 1 1    3   10   21 o  189.706   2.0023  359.418   5.3591  385.480   11.323  336.000   10.174  196.214   2.8855  183.197   2.7769 13.01706 4.004642 
1 1 1    3   10   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   10   23 f  115.345   1.4581  131.161   2.3383  153.093   5.4344  114.598   4.1042  123.676   2.1970  107.014   1.9176 16.66175 2.916167 
1 1 1    3   10   24 o   92.026   1.3128   84.610   1.7045   88.249   3.5881   81.316   3.2471   93.906   1.9105   90.145   1.8010 3.760666 2.625573 
1 1 1    3   10   25 o  188.388   1.9420  354.792   5.1590  337.275   9.7659  374.409   10.936  183.481   2.6613  193.295   2.8289 -9.813858 3.883970 
1 1 1    3   10   26 o  117.815   1.5695  139.031   2.6148  138.421   5.1794  139.653   5.2808  117.556   2.2030  118.075   2.2362 -0.5189743 3.139040 
1 1 1    3   10   27 o  126.374   1.5574  158.582   2.7533  178.667   6.1962  142.519   4.9551  133.492   2.3208  119.256   2.0775 14.23547 3.114851 
1 1 1    3   10   28 o  134.585   1.6275  181.380   3.0921  167.415   5.9228  196.635   6.4696  129.177   2.2925  139.994   2.3107 -10.81659 3.254980 
1 1 1    3   10   29 o   90.528   1.3042   82.163   1.6696   81.202   3.3270   83.131   3.3515   89.996   1.8484   91.060   1.8403 -1.063820 2.608311 
1 1 1    3   10   30 o  131.620   1.6509  173.960   3.0702  167.676   5.9443  180.673   6.3498  129.173   2.3009  134.067   2.3681 -4.893692 3.301863 
1 1 1    3   10   31 o   48.657   1.4512   24.049   0.9765   26.299   1.8063   21.400   2.1258   51.193   1.7642   46.121   2.3046 5.071552 2.902364 
1 1 1    3   10   32 o   54.078   1.5631   29.393   1.1847   28.984   2.1903   29.875   2.5805   53.693   2.0397   54.462   2.3691 -0.7682915 3.126143 
1 1 1    3   10   33 o   57.376   1.2676   33.109   1.0257   36.726   2.0920   29.629   2.0122   60.463   1.7300   54.290   1.8532 6.173038 2.535188 
1 1 1    3   10   34 o   25.704   1.9014   6.7280   0.6848   7.9534   1.3978   5.5511   1.3425   28.033   2.4930   23.375   2.8716 4.658722 3.802812 
1 1 1    3   10   35 o   57.746   1.2765   33.160   1.0300   40.298   2.3347   27.525   1.8432   63.222   1.8464   52.269   1.7632 10.95303 2.553064 
1 1 1    3   10   36 o   48.358   1.5073   23.739   1.0275   25.624   2.0398   21.827   2.0705   50.326   2.0266   46.391   2.2316 3.935211 3.014509 
1 1 1    3   10   37 o   59.385   1.4002   35.507   1.1528   33.807   2.0398   37.715   2.6511   57.842   1.7633   60.928   2.1756 -3.086422 2.800446 
1 1 1    3   10   38 o   41.546   1.7256   17.592   0.9932   16.927   1.7603   18.453   2.2794   40.756   2.1595   42.335   2.6921 -1.579693 3.451223 
1 1 1    3   10   39 o   18.650   3.5538   3.9677   0.9667   2.7955   1.7541   5.4067   2.1535   15.715   4.9822   21.585   5.0692 -5.870404 7.107694 
1 1 1    3   10   40 o   68.861   1.4524   48.457   1.4050   47.548   2.6204   49.508   3.0290   68.265   1.9193   69.457   2.1805 -1.191933 2.904852 
1 1 1    3   10   41 o   24.472   2.4454   6.4530   0.8455   6.6755   1.6773   6.2269   1.7050   24.946   3.3619   23.999   3.5522 0.9471130 4.890896 
1 1 1    3   10   42 o   54.031   1.6910   30.388   1.2893   31.144   2.5098   29.589   2.6511   54.810   2.2896   53.253   2.4892 1.556599 3.382035 
1 1 1    3   10   43 o   33.676   3.0059   12.719   1.3231   11.692   2.1289   14.405   3.4959   32.821   3.2432   34.532   5.0619 -1.710499 6.011772 
1 1 1    3   11    0 o  351.385   3.8629  1192.94   17.249  1079.02   26.527  1404.71   49.315  328.358   4.0393  374.411   6.5856 -46.05313 7.725710 
1 1 1    3   11    1 o  226.321   1.9704  510.377   6.2841  563.281   13.440  463.918   11.803  237.292   2.8320  215.350   2.7403 21.94139 3.940736 
1 1 1    3   11    2 o  141.197   1.3859  182.613   2.5354  284.098   7.3943  129.657   3.8584  168.534   2.1937  113.860   1.6944 54.67458 2.771872 
1 1 1    3   11    3 o  514.462   8.5765   0.0000   0.0000  ?   ?   2654.74   88.246  ?   ?   514.462   8.5765      ?      ? 
1 1 1    3   11    4 o  375.805   4.5657  1414.47   24.264  1389.84   48.224  1439.41   48.836  372.511   6.4729  379.100   6.4410 -6.588501 9.131497 
1 1 1    3   11    5 o  233.419   2.1460  544.685   7.0740  534.595   13.655  555.531   14.678  231.179   2.9533  235.658   3.1143 -4.479294 4.291953 
1 1 1    3   11    6 o  355.269   3.1669  1262.94   15.911  1265.03   31.777  1260.84   31.869  355.564   4.4685  354.973   4.4889 0.5912170 6.333863 
1 1 1    3   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   11    8 o  514.489   6.2239  2651.88   45.264  2682.05   92.452  2622.94   88.682  517.339   8.9353  511.638   8.6665 5.701080 12.44783 
1 1 1    3   11    9 o  242.353   2.2275  587.241   7.6077  582.122   14.472  592.914   16.039  241.243   2.9995  243.463   3.2939 -2.219940 4.454978 
1 1 1    3   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   11   11 o  512.911   4.1943  2628.80   30.374  2787.72   63.587  2483.46   58.150  527.718   6.0247  498.103   5.8371 29.61453 8.388658 
1 1 1    3   11   12 o  166.897   1.8947  277.411   4.3565  269.740   7.6308  287.619   10.153  164.224   2.3233  169.570   2.9937 -5.346237 3.789473 
1 1 1    3   11   13 o  728.394   11.992   0.0000   0.0000  ?   ?   5332.93  174.704  ?   ?   728.394   11.992      ?      ? 
1 1 1    3   11   14 o  167.844   1.6894  281.707   4.0044  284.519   8.2882  279.079   7.7476  168.653   2.4572  167.035   2.3191 1.617661 3.378791 
1 1 1    3   11   15 o  233.027   2.1945  541.790   7.2050  512.953   13.544  574.565   15.394  226.426   2.9909  239.629   3.2120 -13.20322 4.388917 
1 1 1    3   11   16 o  454.009   3.7967  2065.41   24.376  2057.02   48.430  2073.90   49.078  453.086   5.3445  454.932   5.3940 -1.846375 7.593338 
1 1 1    3   11   17 o  308.405   2.7867  950.881   12.131  904.479   23.175  1001.85   25.458  300.533   3.8557  316.276   4.0246 -15.74371 5.573471 
1 1 1    3   11   18 o  342.226   3.0234  1173.47   14.631  1146.46   28.941  1201.10   29.589  338.242   4.2782  346.210   4.2733 -7.967499 6.046849 
1 1 1    3   11   19 o  150.446   1.7731  226.046   3.7642  239.905   7.9319  213.528   7.1639  154.823   2.5616  146.069   2.4522 8.753540 3.546154 
1 1 1    3   11   20 o  309.086   2.8369  957.158   12.345  949.843   23.359  965.357   26.183  307.872   3.7937  310.299   4.2189 -2.427032 5.673761 
1 1 1    3   11   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   11   22 o  208.418   2.1718  434.993   6.3908  433.969   12.362  436.089   13.231  208.175   2.9691  208.662   3.1705 -0.4874725 4.343640 
1 1 1    3   11   23 o   49.969   1.3958   23.632   0.9133   41.681   2.3992   12.540   1.4746   64.540   1.8587   35.397   2.0829 29.14248 2.791631 
1 1 1    3   11   24 o   55.487   1.3195   30.810   1.0352   29.860   2.0521   31.777   2.0890   54.623   1.8784   56.350   1.8536 -1.726639 2.638954 
1 1 1    3   11   25 o  230.315   2.3457  531.361   7.6025  520.157   14.288  544.103   16.248  227.761   3.1366  232.870   3.4886 -5.109039 4.691327 
1 1 1    3   11   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   11   27 o   37.666   1.3956   14.221   0.7418   14.371   1.4346   14.061   1.5360   37.874   1.8939   37.458   2.0503 0.4169388 2.791191 
1 1 1    3   11   28 o  211.530   3.2517   0.0000   0.0000  ?   ?   450.619   13.756  ?   ?   211.530   3.2517      ?      ? 
1 1 1    3   11   29 o  101.569   1.4943  103.537   2.1457  107.661   4.3254   99.477   4.2578  103.581   2.0879   99.558   2.1384 4.023010 2.988640 
1 1 1    3   11   30 o   40.503   1.6410   16.532   0.9343   14.104   1.8309   19.062   1.9077   37.447   2.4446   43.560   2.1898 -6.112206 3.281979 
1 1 1    3   11   31 o   33.886   1.7343   11.562   0.7943   11.560   1.9200   11.563   1.3548   33.845   2.8365   33.927   1.9965 -0.8248138E-01 3.468687 
1 1 1    3   11   32 o   38.084   1.3355   14.521   0.7170   16.100   1.5268   13.124   1.3517   40.027   1.9072   36.141   1.8700 3.885838 2.670984 
1 1 1    3   11   33 o   32.858   2.0489   10.882   0.9386   10.337   1.6865   11.566   2.1166   31.973   2.6374   33.743   3.1363 -1.769884 4.097848 
1 1 1    3   11   34 o   48.402   1.4751   23.657   1.0083   24.699   1.9937   22.591   2.0398   49.496   2.0140   47.309   2.1558 2.186653 2.950257 
1 1 1    3   11   35 o   65.076   1.4517   42.619   1.3269   45.496   2.8969   40.188   2.4484   67.058   2.1600   63.095   1.9402 3.962502 2.903461 
1 1 1    3   11   36 o   62.464   1.4380   39.447   1.2631   38.790   2.3685   40.197   2.7064   61.951   1.9116   62.977   2.1487 -1.025822 2.875974 
1 1 1    3   11   37 o   11.225   3.0876   0.9173   0.7057   0.6636   1.5575   1.1274   1.2902   11.047   4.4897   11.403   4.2397 -0.3560152 6.175120 
1 1 1    3   11   38 o   34.724   2.3506   12.623   1.1526   13.587   2.3347   11.683   2.2764   36.075   3.2359   33.373   3.4104 2.701759 4.701286 
1 1 1    3   11   39 o   46.179   1.7051   21.947   1.1037   22.312   2.0644   21.529   2.3716   46.691   2.2107   45.666   2.5966 1.025101 3.410218 
1 1 1    3   11   40 o   20.421   3.5894   4.9226   1.1061   2.4484   2.0920   7.6984   2.3470   14.958   5.4199   25.885   4.7075 -10.92690 7.178860 
1 1 1    3   11   41 o   31.375   2.2719   10.384   0.9950   12.417   2.2733   8.8013   1.7695   33.983   3.3447   28.766   3.0756 5.216642 4.543843 
1 1 1    3   11   42 o   18.735   3.1792   4.1926   0.8516   5.5081   1.7265   2.9123   1.6804   21.917   4.0907   15.554   4.8677 6.363240 6.358356 
1 1 1    3   11   43 o   18.608   4.3909   4.5183   1.3545   2.4852   2.2979   7.4373   3.2993   14.570   5.5955   22.646   6.7684 -8.075837 8.781799 
1 1 1    3   12    0 o  262.367   2.9011  683.935   10.113  665.140   16.666  712.943   25.722  257.849   3.2317  266.885   4.8189 -9.036499 5.802183 
1 1 1    3   12    1 o  324.430   2.7472  1038.63   12.401  915.203   21.836  1200.85   28.699  302.446   3.6099  346.415   4.1422 -43.96964 5.494466 
1 1 1    3   12    2 o  280.044   2.4287  782.756   9.5971  837.602   20.244  733.320   18.248  289.347   3.4983  270.741   3.3700 18.60593 4.857441 
1 1 1    3   12    3 o   95.841   1.0299   90.605   1.3785   76.444   2.4576  108.697   3.1396   87.429   1.4055  104.253   1.5057 -16.82446 2.059770 
1 1 1    3   12    4 o  219.980   2.0147  481.238   6.2160  522.326   13.723  447.215   11.363  228.511   3.0026  211.449   2.6870 17.06104 4.029358 
1 1 1    3   12    5 o  549.985   9.1875   0.0000   0.0000  ?   ?   3032.57  101.060  ?   ?   549.985   9.1875      ?      ? 
1 1 1    3   12    6 o  174.335   2.4313  300.779   5.8738  332.147   13.673  277.156   10.297  182.213   3.7521  166.458   3.0931 15.75557 4.862617 
1 1 1    3   12    7 f  485.385   4.8391  2365.42   32.158  2314.28   74.809  2403.97   56.405  480.682   7.7816  490.087   5.7546 -9.405182 9.678228 
1 1 1    3   12    8 o  217.598   2.0958  472.313   6.4331  509.101   13.618  439.375   12.193  225.605   3.0181  209.589   2.9087 16.01602 4.191638 
1 1 1    3   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   12   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   12   12 o  328.386   3.7492  1070.23   16.329  1035.90   26.809  1123.72   41.773  321.764   4.1660  335.009   6.2346 -13.24506 7.498400 
1 1 1    3   12   13 o  227.745   2.1366  518.884   6.8813  524.052   13.756  513.712   13.769  228.880   3.0052  226.609   3.0380 2.270218 4.273208 
1 1 1    3   12   14 o  284.332   2.5485  808.368   10.235  787.344   19.762  830.954   21.231  280.505   3.5226  288.160   3.6838 -7.654877 5.096991 
1 1 1    3   12   15 o  184.291   1.7941  337.467   4.6469  382.135   10.171  299.895   8.5555  195.441   2.6022  173.142   2.4707 22.29976 3.588236 
1 1 1    3   12   16 o  275.922   2.5182  761.880   9.8210  801.398   20.005  723.769   19.292  282.950   3.5350  268.893   3.5873 14.05728 5.036417 
1 1 1    3   12   17 f  223.829   2.1578  501.518   6.8297  506.320   13.594  496.668   13.726  224.908   3.0220  222.750   3.0810 2.158264 4.315668 
1 1 1    3   12   18 o  234.976   2.3292  553.344   7.7253  508.078   15.302  599.500   15.603  225.252   3.3966  244.700   3.1881 -19.44775 4.658399 
1 1 1    3   12   19 o  386.685   3.5188  1500.45   19.238  1538.30   38.507  1462.66   38.446  391.574   4.9170  381.796   5.0349 9.778351 7.037556 
1 1 1    3   12   20 o  192.786   1.9532  372.534   5.3093  383.004   10.273  361.335   10.989  195.604   2.6259  189.969   2.8922 5.635040 3.906433 
1 1 1    3   12   21 o  178.076   1.9276  317.476   4.8420  318.259   9.3082  316.628   10.092  178.313   2.6101  177.840   2.8373 0.4730225 3.855183 
1 1 1    3   12   22 o  218.354   2.2210  477.098   6.8453  464.286   13.120  491.074   14.312  215.303   3.0470  221.405   3.2322 -6.102219 4.441968 
1 1 1    3   12   23 o  204.984   2.0063  420.659   5.8119  428.958   11.944  412.793   11.320  206.947   2.8857  203.021   2.7880 3.925934 4.012511 
1 1 1    3   12   24 o  132.986   1.5090  174.460   2.8010  214.115   6.3867  143.484   4.9889  146.246   2.1835  119.725   2.0835 26.52157 3.018075 
1 1 1    3   12   25 o  141.720   1.6917  201.349   3.3787  204.890   6.4881  197.502   7.0502  143.033   2.2680  140.406   2.5107 2.626175 3.383393 
1 1 1    3   12   26 o   57.132   1.2815   32.685   1.0352   31.814   2.0582   33.568   2.0828   56.364   1.8258   57.899   1.7987 -1.534225 2.562984 
1 1 1    3   12   27 o   90.095   1.2888   81.322   1.6378   90.406   3.3638   72.702   3.1918   95.003   1.7704   85.186   1.8734 9.816879 2.577589 
1 1 1    3   12   28 o   91.653   1.3191   84.044   1.7059   79.878   3.2471   88.655   3.5942   89.271   1.8187   94.036   1.9111 -4.765221 2.638158 
1 1 1    3   12   29 o  163.339   1.7494  268.107   4.0399  264.072   7.9380  272.290   8.2268  162.096   2.4486  164.581   2.4993 -2.485550 3.498859 
1 1 1    3   12   30 o   71.717   1.2761   51.833   1.2861   57.201   2.5313   46.289   2.6143   75.525   1.6758   67.910   1.9248 7.614952 2.552118 
1 1 1    3   12   31 o   57.721   1.4774   33.741   1.1870   36.412   2.2211   30.674   2.5498   60.226   1.8439   55.216   2.3089 5.009792 2.954855 
1 1 1    3   12   32 f   21.623   2.4984   4.8441   0.7364   5.0350   1.3732   4.6234   1.5882   22.292   3.0800   20.954   3.9347 1.337820 4.996881 
1 1 1    3   12   33 o   36.635   1.8338   13.923   0.9082   9.0562   1.7818   18.982   1.8524   29.869   2.9827   43.401   2.1341 -13.53191 3.667508 
1 1 1    3   12   34 o   49.501   1.4743   24.709   1.0313   26.008   2.1258   23.485   2.0029   50.761   2.0940   48.241   2.0760 2.520226 2.948631 
1 1 1    3   12   35 o   81.637   1.5732   67.639   1.8099   70.306   3.5082   64.798   3.7386   83.357   2.1043   79.916   2.3391 3.441765 3.146359 
1 1 1    3   12   36 o   37.117   1.7129   13.854   0.8863   15.864   2.0306   12.297   1.5729   39.435   2.5746   34.799   2.2599 4.636177 3.425741 
1 1 1    3   12   37 o   20.699   3.2241   4.7687   0.9195   4.2885   1.8862   5.2255   1.7940   19.544   4.8438   21.854   4.2565 -2.309486 6.448259 
1 1 1    3   12   38 o   47.603   1.6811   23.224   1.1305   24.634   2.2733   21.830   2.2487   49.070   2.3164   46.137   2.4370 2.933388 3.362216 
1 1 1    3   12   39 o   36.836   2.1390   13.983   1.1006   17.455   2.4760   11.204   1.9814   40.902   3.0268   32.770   3.0232 8.131462 4.278004 
1 1 1    3   12   40 o   75.002   1.6547   58.116   1.7508   63.467   3.5389   52.875   3.4652   78.507   2.2539   71.496   2.4234 7.010933 3.309486 
1 1 1    3   12   41 o   23.838   2.4741   6.1306   0.8287   5.3146   1.5268   7.0994   1.8125   22.142   3.4476   25.533   3.5493 -3.390320 4.948129 
1 1 1    3   12   42 o   55.137   1.8170   31.664   1.4045   26.309   2.5682   38.127   3.0996   50.041   2.5661   60.233   2.5730 -10.19197 3.633916 
1 1 1    3   12   43 o   16.805   4.8180   3.7383   1.8100   4.3284   3.0935   2.9061   4.3622   17.524   6.5551   16.087   7.0628 1.437159 9.636005 
1 1 1    3   13    0 o  370.286   3.9939  1340.32   18.988  1248.78   29.712  1502.38   52.605  353.274   4.2053  387.298   6.7913 -34.02448 7.987845 
1 1 1    3   13    1 o  499.365   6.0103  2499.68   42.440  2494.01   84.081  2505.47   85.696  498.803   8.4282  499.927   8.5709 -1.123840 12.02064 
1 1 1    3   13    2 o  254.325   2.2165  641.586   7.8944  579.972   14.282  717.739   17.652  240.792   2.9656  267.859   3.2950 -27.06750 4.432992 
1 1 1    3   13    3 o  189.308   1.7537  358.247   4.6921  368.262   9.6461  348.761   9.1361  191.883   2.5135  186.734   2.4463 5.148636 3.507449 
1 1 1    3   13    4 o  143.205   2.9721  205.130   8.5125  205.130   8.5125  ?   ?   143.205   2.9721  ?   ?       ?      ? 
1 1 1    3   13    5 o  446.515   5.2392  1996.69   33.080  1954.73   65.661  2039.29   66.669  441.785   7.4313  451.244   7.3872 -9.458557 10.47831 
1 1 1    3   13    6 o  382.256   3.2671  1459.41   17.631  1381.16   33.715  1545.19   36.956  371.538   4.5372  392.974   4.7021 -21.43555 6.534252 
1 1 1    3   13    7 o  109.326   1.6698  119.117   2.5693  127.135   5.5388  112.180   4.7923  112.745   2.4563  105.908   2.2625 6.837044 3.339534 
1 1 1    3   13    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   13   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   13   11 f  180.984   2.4802  318.455   6.1527  397.916   15.173  264.253   10.350  199.434   3.8039  162.534   3.1838 36.90077 4.960488 
1 1 1    3   13   12 o  418.370   3.5835  1751.79   21.173  1746.13   41.057  1757.81   43.718  417.683   4.9149  419.056   5.2162 -1.372101 7.166925 
1 1 1    3   13   13 o  202.498   1.9429  409.496   5.5532  390.353   10.605  430.540   11.658  197.540   2.6842  207.456   2.8098 -9.916229 3.885831 
1 1 1    3   13   14 o  268.402   2.3803  721.077   9.0315  701.091   18.131  740.914   17.996  264.692   3.4249  272.112   3.3067 -7.419739 4.760690 
1 1 1    3   13   15 o  224.427   2.1488  503.224   6.7884  517.595   14.500  490.573   12.764  227.428   3.1878  221.426   2.8823 6.001999 4.297607 
1 1 1    3   13   16 o  381.436   3.2277  1456.83   17.399  1417.94   33.860  1497.95   35.792  376.212   4.5001  386.661   4.6283 -10.44830 6.455384 
1 1 1    3   13   17 o   47.192   1.1091   20.535   0.6868   12.478   1.0721   34.895   1.9108   35.320   1.5177   59.063   1.6176 -23.74292 2.218110 
1 1 1    3   13   18 o  116.001   1.5113  133.977   2.4661  115.086   4.6080  155.726   5.3053  107.247   2.1483  124.755   2.1263 -17.50755 3.022640 
1 1 1    3   13   19 o   94.127   1.3233   87.219   1.7311  114.189   3.9659   66.327   3.0720  106.834   1.8561   81.421   1.8865 25.41215 2.646518 
1 1 1    3   13   20 o  130.721   1.5121  169.736   2.7756  200.095   6.0733  144.184   5.1118  141.406   2.1475  120.036   2.1293 21.36993 3.024161 
1 1 1    3   13   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   13   22 o  359.359   3.2918  1295.68   16.718  1333.78   34.373  1259.61   32.551  364.480   4.7153  354.237   4.5945 10.24304 6.583571 
1 1 1    3   13   23 o  137.854   1.5165  187.678   2.9203  223.801   6.6447  159.354   5.2101  149.526   2.2219  126.182   2.0645 23.34454 3.033020 
1 1 1    3   13   24 o   95.933   1.3949   92.425   1.8636   95.272   3.4222   89.020   4.0919   97.570   1.7537   94.296   2.1697 3.274529 2.789839 
1 1 1    3   13   25 o   91.061   1.3189   82.903   1.6958   90.194   3.5205   76.127   3.2717   94.920   1.8545   87.203   1.8759 7.716507 2.637812 
1 1 1    3   13   26 o   93.101   1.3162   87.237   1.7211   95.991   3.3700   78.099   3.5174   97.909   1.7210   88.294   1.9919 9.614723 2.632374 
1 1 1    3   13   27 o  109.135   1.4381  118.907   2.2114  133.632   4.7217  105.935   4.1595  115.464   2.0447  102.806   2.0230 12.65722 2.876288 
1 1 1    3   13   28 o  136.801   1.6249  186.963   3.1288  205.449   6.7645  171.055   5.8214  143.047   2.3644  130.555   2.2295 12.49272 3.249813 
1 1 1    3   13   29 o   26.575   1.8816   7.1103   0.7062   7.2561   1.3824   6.9581   1.4438   26.859   2.5734   26.291   2.7458 0.5678005 3.763260 
1 1 1    3   13   30 o   65.255   1.2132   42.599   1.1167   46.971   2.3562   38.661   2.1228   68.428   1.7217   62.082   1.7096 6.345928 2.426318 
1 1 1    3   13   31 o   56.085   1.1956   31.470   0.9429   26.579   1.7818   36.968   2.0029   51.465   1.7311   60.705   1.6497 -9.240475 2.391264 
1 1 1    3   13   32 o   74.844   1.3619   56.141   1.4375   51.545   2.7187   61.299   3.0505   71.609   1.8983   78.079   1.9535 -6.469887 2.723886 
1 1 1    3   13   33 o   69.517   1.2930   49.081   1.2538   55.975   2.4361   41.770   2.5835   74.638   1.6319   64.397   2.0060 10.24073 2.585939 
1 1 1    3   13   34 o  100.835   1.6056  102.810   2.2872  101.204   4.4360  104.519   4.7217  100.050   2.2169  101.621   2.3232 -1.570831 3.211182 
1 1 1    3   13   35 o   43.192   1.5184   18.908   0.9162   19.056   1.6865   18.733   2.0060   43.426   1.9419   42.957   2.3349 0.4682961 3.036853 
1 1 1    3   13   36 o   39.238   1.7782   15.783   0.9763   16.859   1.8524   14.583   2.0644   40.730   2.2740   37.747   2.7345 2.983749 3.556500 
1 1 1    3   13   37 o   33.933   1.6917   11.810   0.7997   12.349   1.4807   11.176   1.7388   34.854   2.1241   33.013   2.6335 1.841530 3.383358 
1 1 1    3   13   38 o   19.602   2.7140   4.3326   0.7672   7.5203   1.6067   1.4193   1.4684   26.900   2.9863   12.304   4.5327 14.59594 5.427996 
1 1 1    3   13   39 o   30.710   2.3068   9.8169   0.9672   9.2866   1.6558   10.562   2.3255   29.932   2.7660   31.489   3.6926 -1.557144 4.613625 
1 1 1    3   13   40 o   15.095   3.4215   2.6183   0.8359   2.9399   1.5514   2.2426   1.8125   15.910   4.6096   14.280   5.0576 1.629502 6.843073 
1 1 1    3   13   41 o   21.271   3.4773   5.6007   1.0608   6.9888   1.9016   3.8492   2.3992   25.172   3.7771   17.370   5.8395 7.801765 6.954631 
1 1 1    3   13   42 o   12.229   3.1854   0.8791   0.8996   2.9307   1.6251  -1.6650   2.0152   15.538   4.7718   8.9197   4.2209 6.618656 6.370704 
1 1 1    3   13   43 o   11.287   3.7042  -0.3510   1.1943   0.3256   1.6650  -2.0675   4.2240   10.159   4.4118   12.416   5.9515 -2.256518 7.408421 
1 1 1    3   14    0 o  123.396   1.5068  154.509   2.5308  167.688   4.5066  137.629   5.7723  129.488   1.7402  117.305   2.4604 12.18398 3.013577 
1 1 1    3   14    1 o  267.044   2.6997  712.232   8.9723  709.294   13.898  717.585   25.316  266.299   2.6094  267.789   4.7269 -1.490295 5.399335 
1 1 1    3   14    2 o  424.284   5.2199  1800.15   31.259  1882.96   65.612  1724.80   59.701  433.572   7.5664  414.997   7.1930 18.57520 10.43981 
1 1 1    3   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14    4 o  453.464   7.4384  2059.38   67.461  2059.38   67.461  ?   ?   453.464   7.4384  ?   ?       ?      ? 
1 1 1    3   14    5 o  533.599   6.2747   0.0000   0.0000  ?   ?   2850.24   66.963  ?   ?   533.599   6.2747      ?      ? 
1 1 1    3   14    6 o  327.290   2.7936  1069.91   12.906  1023.16   24.665  1121.22   27.070  319.806   3.8563  334.775   4.0431 -14.96872 5.587240 
1 1 1    3   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14    9 o  336.776   3.6176  1144.24   16.774  1209.24   30.219  1063.14   37.703  347.649   4.3462  325.903   5.7843 21.74545 7.235206 
1 1 1    3   14   10 o  215.594   4.1920  465.051   18.076  465.051   18.076  ?   ?   215.594   4.1920  ?   ?       ?      ? 
1 1 1    3   14   11 o  406.633   4.1727  1670.61   23.178  1761.78   41.051  1552.39   53.238  419.566   4.8921  393.700   6.7612 25.86624 8.345450 
1 1 1    3   14   12 o  566.472   5.7332  3211.75   43.310  3248.98  108.257  3186.92   72.192  568.906   9.5145  564.038   6.3996 4.868042 11.46648 
1 1 1    3   14   13 o  354.414   3.0739  1254.86   15.377  1184.90   29.328  1331.97   32.324  344.057   4.2621  364.771   4.4307 -20.71387 6.147895 
1 1 1    3   14   14 o  100.895   1.2066  101.836   1.7211   98.129   3.4283  105.572   3.4560   99.051   1.7306  102.739   1.6819 -3.688568 2.413268 
1 1 1    3   14   15 o  292.998   2.5792  860.369   10.667  894.025   20.926  825.378   21.756  298.861   3.5010  287.134   3.7885 11.72629 5.158451 
1 1 1    3   14   16 o  354.367   3.0747  1255.72   15.382  1344.86   32.238  1174.39   29.417  366.362   4.3997  342.371   4.2961 23.99130 6.149309 
1 1 1    3   14   17 f  155.779   1.6580  242.514   3.6451  219.396   7.0257  267.442   7.5755  148.072   2.3724  163.486   2.3169 -15.41377 3.316042 
1 1 1    3   14   18 o  120.627   1.5456  144.475   2.6169  121.909   4.8107  171.393   5.7385  110.378   2.1792  130.876   2.1923 -20.49776 3.091171 
1 1 1    3   14   19 o  120.112   1.4179  144.353   2.4084  143.816   4.8046  144.894   4.8292  119.888   2.0038  120.336   2.0065 -0.4485016 2.835732 
1 1 1    3   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14   21 o  133.296   1.5648  177.763   2.9460  192.104   6.0334  164.079   5.7569  138.550   2.1773  128.042   2.2481 10.50780 3.129619 
1 1 1    3   14   22 o  171.313   1.8609  292.637   4.4637  279.328   8.1469  308.767   9.8734  167.038   2.4386  175.588   2.8115 -8.549698 3.721786 
1 1 1    3   14   23 o   51.733   1.2499   26.721   0.9116   28.112   1.9354   25.482   1.7234   53.002   1.8257   50.464   1.7075 2.537579 2.499798 
1 1 1    3   14   24 o   69.296   1.3336   47.132   1.2759   65.016   2.9706   33.669   2.2364   80.596   1.8429   57.996   1.9281 22.59951 2.667165 
1 1 1    3   14   25 o  117.429   1.4931  137.626   2.4717  152.264   5.2593  124.646   4.6633  123.298   2.1327  111.561   2.0900 11.73726 2.986104 
1 1 1    3   14   26 o   83.218   1.2081   69.340   1.4139   69.166   2.6634   69.538   3.0136   83.114   1.6023   83.323   1.8084 -0.2087784 2.416111 
1 1 1    3   14   27 o  115.753   1.4540  134.249   2.3744  132.160   4.5435  136.535   4.9736  114.822   1.9785  116.684   2.1312 -1.862228 2.907999 
1 1 1    3   14   28 o   53.253   1.2688   28.573   0.9027   29.199   1.5237   27.663   2.2149   53.996   1.4109   52.509   2.1091 1.487503 2.537518 
1 1 1    3   14   29 o   86.201   1.2707   74.579   1.5466   80.391   3.1242   68.880   3.0628   89.537   1.7447   82.865   1.8481 6.671677 2.541481 
1 1 1    3   14   30 o   79.248   1.3905   63.148   1.5542   69.535   3.1488   56.924   3.0689   83.222   1.8918   75.274   2.0385 7.947670 2.781080 
1 1 1    3   14   31 o   31.050   1.7074   9.6349   0.7444   8.2483   1.3670   11.293   1.6343   28.619   2.3883   33.481   2.4406 -4.862347 3.414779 
1 1 1    3   14   32 o   78.548   1.3579   61.919   1.5007   60.051   2.8109   64.057   3.2195   77.303   1.8181   79.794   2.0173 -2.491508 2.715728 
1 1 1    3   14   33 o   61.664   1.4202   37.940   1.2277   32.459   2.2303   44.651   2.7310   56.768   1.9644   66.560   2.0515 -9.792091 2.840364 
1 1 1    3   14   34 f   60.130   1.3420   36.434   1.1330   36.099   2.1135   36.821   2.4422   59.866   1.7652   60.394   2.0219 -0.5280380 2.684041 
1 1 1    3   14   35 o   84.521   1.4481   72.370   1.7278   68.450   3.4898   76.213   3.4222   82.216   2.1223   86.827   1.9707 -4.611717 2.896200 
1 1 1    3   14   36 o   24.606   2.6517   6.2073   0.9056   5.1149   1.5759   7.6831   2.1289   22.166   3.5549   27.046   3.9357 -4.880547 5.303464 
1 1 1    3   14   37 o   61.704   1.5389   38.707   1.3408   40.735   2.8017   36.846   2.5713   63.232   2.2154   60.176   2.1364 3.055344 3.077710 
1 1 1    3   14   38 o   34.372   2.0149   12.222   0.9742   11.717   1.8186   12.804   2.0982   33.672   2.7005   35.072   2.9912 -1.399757 4.029877 
1 1 1    3   14   39 o   37.407   1.9159   14.549   1.0089   15.744   1.9876   13.317   2.0490   39.050   2.5449   35.764   2.8646 3.285408 3.831792 
1 1 1    3   14   40 o   60.749   1.6886   38.173   1.4502   38.898   2.9583   37.475   2.8447   61.293   2.4133   60.205   2.3625 1.088200 3.377179 
1 1 1    3   14   41 o   11.685   3.4644   0.8452   0.9273   0.8755   1.5329   0.7987   2.3470   10.991   4.4587   12.378   5.3037 -1.386874 6.928846 
1 1 1    3   14   42 o   23.370   3.0230   6.3152   0.9629   6.3252   2.1166   6.3068   1.7664   22.888   4.7796   23.852   3.7028 -0.9639187 6.046074 
1 1 1    3   15    0 o  415.098   4.3765  1699.06   23.373  1623.87   36.904  1828.96   63.750  402.858   4.5803  427.339   7.4590 -24.48141 8.752999 
1 1 1    3   15    1 o  507.469   8.4420   0.0000   0.0000  ?   ?   2580.22   85.681  ?   ?   507.469   8.4420      ?      ? 
1 1 1    3   15    2 o  263.936   2.3137  696.289   8.6166  710.298   18.039  683.476   16.497  266.473   3.3847  261.399   3.1555 5.074310 4.627442 
1 1 1    3   15    3 f  172.462   1.6454  295.855   3.9836  274.895   7.3114  320.947   8.7521  165.789   2.2050  179.136   2.4429 -13.34697 3.290858 
1 1 1    3   15    4 o  163.126   1.9635  260.659   4.2591  293.640   11.065  240.021   6.9243  171.336   3.2291  154.916   2.2348 16.41972 3.927071 
1 1 1    3   15    5 o   97.417   1.1516   93.145   1.5589   77.402   2.7249  114.195   3.6434   87.976   1.5486  106.858   1.7048 -18.88247 2.303166 
1 1 1    3   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15   10 o  206.031   2.7282  421.085   7.8788  475.471   17.550  376.780   14.297  217.996   4.0254  194.066   3.6836 23.93015 5.456406 
1 1 1    3   15   11 o  300.031   2.6952  895.709   11.361  825.916   20.911  978.729   24.874  287.313   3.6391  312.749   3.9767 -25.43652 5.390434 
1 1 1    3   15   12 o  394.610   3.3583  1557.15   18.695  1516.64   35.666  1601.78   39.291  389.237   4.5815  399.982   4.9116 -10.74426 6.716683 
1 1 1    3   15   13 o  199.236   1.8638  395.442   5.2097  374.962   9.5723  419.899   11.431  193.605   2.4721  204.868   2.7898 -11.26299 3.727546 
1 1 1    3   15   14 o  136.606   1.3424  186.683   2.5899  187.503   5.0350  185.816   5.3330  136.915   1.8387  136.296   1.9564 0.6192627 2.684848 
1 1 1    3   15   15 o  161.298   1.6688  260.370   3.8050  264.720   7.5264  255.922   7.6954  162.663   2.3135  159.934   2.4058 2.729095 3.337676 
1 1 1    3   15   16 o  150.966   1.5502  228.209   3.3054  235.656   6.5096  220.526   6.7154  153.473   2.1208  148.460   2.2617 5.013397 3.100458 
1 1 1    3   15   17 o  321.877   2.8930  1038.15   13.168  1061.63   26.511  1014.98   26.161  325.497   4.0724  318.258   4.1101 7.238922 5.785959 
1 1 1    3   15   18 o  110.759   1.6049  122.843   2.4982  124.029   4.7094  121.504   5.3207  111.334   2.1150  110.184   2.4145 1.149513 3.209787 
1 1 1    3   15   19 o   21.689   2.0462   5.3181   0.5260   7.6831   0.9769   2.5590   1.1397   27.712   1.7626   15.667   3.6933 12.04497 4.092315 
1 1 1    3   15   20 o  101.242   1.7470  102.754   2.4921  106.353   4.8138   98.891   5.1671  103.088   2.3348   99.397   2.5992 3.691284 3.493906 
1 1 1    3   15   21 f   76.762   1.2345   59.161   1.3333   63.772   2.6051   54.328   2.7310   79.839   1.6314   73.686   1.8531 6.152878 2.468954 
1 1 1    3   15   22 o  227.156   2.1505  517.290   6.8996  550.453   13.864  484.436   13.735  234.420   2.9571  219.892   3.1231 14.52747 4.300930 
1 1 1    3   15   23 o  134.376   1.5856  180.803   3.0062  180.127   6.2515  181.429   5.7907  134.128   2.3304  134.625   2.1507 -0.4964447 3.171176 
1 1 1    3   15   24 o   29.988   1.9173   9.2993   0.7586   13.981   1.6097   5.1272   1.4346   37.366   2.1540   22.611   3.1724 14.75523 3.834602 
1 1 1    3   15   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15   26 o   89.995   1.2663   81.061   1.6079   89.788   3.3270   72.899   3.1119   94.681   1.7569   85.308   1.8240 9.373909 2.532508 
1 1 1    3   15   27 o   49.183   1.4240   24.461   0.9777   29.052   1.9599   19.891   1.9507   53.839   1.8202   44.527   2.1905 9.312241 2.848037 
1 1 1    3   15   28 o   55.950   1.4062   31.331   1.1095   27.946   2.1166   35.061   2.3316   52.779   2.0051   59.120   1.9719 -6.341084 2.812331 
1 1 1    3   15   29 o   50.176   1.3731   25.949   0.9316   30.305   1.7019   20.681   2.0582   54.987   1.5475   45.364   2.2686 9.622829 2.746131 
1 1 1    3   15   30 o   25.249   1.9931   6.5780   0.6745   9.5355   1.4285   3.9322   1.2780   30.785   2.3201   19.712   3.2416 11.07332 3.986292 
1 1 1    3   15   31 o   95.473   1.4709   91.674   1.9860   92.473   3.9813   90.879   3.9629   95.890   2.0760   95.057   2.0845 0.8324432 2.941891 
1 1 1    3   15   32 o   84.408   1.3727   70.287   1.6096   57.689   2.8109   87.168   3.7663   75.750   1.8554   93.066   2.0234 -17.31657 2.745308 
1 1 1    3   15   33 o   24.207   2.6189   6.1690   0.8504   8.1316   1.7695   4.3530   1.6374   28.246   3.1322   20.168   4.1981 8.078321 5.237841 
1 1 1    3   15   34 o   39.474   1.9023   15.743   1.0520   14.454   1.9108   17.323   2.3409   37.727   2.5324   41.221   2.8394 -3.494450 3.804604 
1 1 1    3   15   35 o   35.319   1.7001   12.500   0.8341   11.050   1.4623   14.426   1.9415   33.012   2.2148   37.627   2.5800 -4.615017 3.400204 
1 1 1    3   15   36 o   10.845   3.2229   0.3315   0.8384   0.6758   1.5053  -0.1014   1.8924   10.949   4.4280   10.741   4.6841 0.2087631 6.445778 
1 1 1    3   15   37 o   20.549   3.1827   4.7048   0.8834   5.0319   1.5084   4.2424   2.1320   21.915   3.4413   19.183   5.3549 2.731890 6.365361 
1 1 1    3   15   38 f   36.828   1.8917   14.009   0.9832   12.672   1.8954   15.449   2.0429   34.990   2.7085   38.666   2.6417 -3.676182 3.783490 
1 1 1    3   15   39 o   31.340   2.0907   10.451   0.9007   8.4879   1.9016   12.217   1.7111   28.292   3.3606   34.388   2.4879 -6.096743 4.181334 
1 1 1    3   15   40 o   20.927   3.4715   5.1063   0.9667   4.7339   1.5974   5.6771   2.4484   20.466   4.0467   21.388   5.6418 -0.9220352 6.943016 
1 1 1    3   15   41 o   9.4077   3.0140  -1.2686   0.9440   0.5990   1.7879  -3.3577   1.9999   11.077   4.6828   7.7387   3.7958 3.337870 6.028005 
1 1 1    3   15   42 o   34.295   1.9810   12.592   0.9406   13.520   1.7388   11.498   2.0490   35.940   2.4190   32.651   3.1378 3.288979 3.961987 
1 1 1    3   16    0 o  167.696   1.9445  283.470   4.4410  295.781   7.7875  267.132   10.334  171.971   2.2642  163.420   3.1618 8.551147 3.888939 
1 1 1    3   16    1 o  330.165   3.3874  1073.23   13.450  1037.73   20.094  1145.10   40.682  322.097   3.1192  338.232   6.0140 -16.13446 6.774784 
1 1 1    3   16    2 o  294.678   2.9599  878.716   11.232  909.901   18.214  828.542   29.304  301.609   3.0194  287.746   5.0920 13.86365 5.919890 
1 1 1    3   16    3 o  111.844   1.2247  123.907   1.9203  104.666   3.4959  147.358   4.2609  102.302   1.7086  121.386   1.7551 -19.08350 2.449436 
1 1 1    3   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   16    7 o  161.400   1.9799  261.704   4.3617  268.210   7.6278  253.016   10.187  163.759   2.3290  159.042   3.2025 4.716980 3.959843 
1 1 1    3   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   16    9 o  394.236   4.6791  1554.23   26.042  1620.59   54.497  1493.51   49.874  402.270   6.7737  386.202   6.4570 16.06784 9.358186 
1 1 1    3   16   10 o  121.254   1.3258  146.057   2.2587  171.147   4.9213  124.772   4.1748  130.814   1.8810  111.694   1.8689 19.12035 2.651602 
1 1 1    3   16   11 o  137.394   1.4292  188.809   2.7761  195.852   5.6033  181.893   5.5019  139.934   2.0021  134.855   2.0400 5.079483 2.858314 
1 1 1    3   16   12 f  288.971   2.5473  835.538   10.409  853.069   21.062  818.408   20.579  291.967   3.6069  285.974   3.5981 5.992523 5.094677 
1 1 1    3   16   13 o  211.027   1.9441  443.861   5.7809  408.732   10.847  483.944   12.377  202.124   2.6833  219.931   2.8139 -17.80670 3.888181 
1 1 1    3   16   14 o  172.197   1.6594  296.539   4.0394  304.066   8.2514  289.321   7.9135  174.336   2.3665  170.057   2.3267 4.278442 3.318733 
1 1 1    3   16   15 o  184.452   1.8379  338.414   4.7490  366.452   10.543  315.433   8.6415  191.354   2.7549  177.550   2.4335 13.80449 3.675790 
1 1 1    3   16   16 o  257.198   2.3431  658.172   8.4573  722.921   18.647  604.431   15.477  268.684   3.4701  245.710   3.1494 22.97388 4.686142 
1 1 1    3   16   17 o  192.376   1.9490  369.649   5.2921  345.031   10.095  396.776   11.124  185.661   2.7186  199.091   2.7936 -13.43034 3.898062 
1 1 1    3   16   18 o  161.113   1.8084  260.024   4.1157  273.939   8.2207  246.073   8.2422  165.437   2.4845  156.788   2.6284 8.648407 3.616849 
1 1 1    3   16   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   16   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   16   21 o  100.518   1.2549  101.251   1.7669  103.090   3.2932   99.121   3.8123  101.509   1.6221   99.526   1.9152 1.982689 2.509868 
1 1 1    3   16   22 o  181.884   1.8664  331.355   4.7913  333.302   9.2651  329.269   9.9226  182.447   2.5391  181.321   2.7362 1.126266 3.732808 
1 1 1    3   16   23 o   30.799   1.4271   9.5443   0.6076   6.7922   1.1459   12.650   1.2933   26.046   2.1997   35.553   1.8189 -9.506744 2.854258 
1 1 1    3   16   24 o  145.099   1.7997  210.037   3.6454  201.320   6.5894  220.831   8.1592  141.768   2.3240  148.429   2.7485 -6.660965 3.599367 
1 1 1    3   16   25 o  150.679   1.6654  227.545   3.5479  233.644   7.2192  221.651   6.9765  152.662   2.3644  148.695   2.3459 3.966812 3.330739 
1 1 1    3   16   26 o   99.570   1.4292   98.928   1.9905   94.433   3.6188  104.423   4.4237   97.084   1.8638  102.056   2.1673 -4.971901 2.858442 
1 1 1    3   16   27 o   66.610   1.2628   43.405   1.1606   35.998   1.9845   53.840   2.7955   59.940   1.6554   73.281   1.9074 -13.34110 2.525597 
1 1 1    3   16   28 o   45.902   1.4114   21.114   0.9120   24.358   1.9108   18.152   1.7449   49.275   1.9389   42.529   2.0514 6.745331 2.822705 
1 1 1    3   16   29 o   66.546   1.2801   44.333   1.2005   38.981   2.2886   50.239   2.5252   62.328   1.8360   70.765   1.7842 -8.437641 2.560111 
1 1 1    3   16   30 o   32.001   1.8062   10.031   0.7639   9.0132   1.2257   11.714   2.0275   29.950   2.0463   34.053   2.9770 -4.102266 3.612478 
1 1 1    3   16   31 o   58.061   1.3127   33.837   1.0746   33.082   2.0429   34.674   2.2671   57.391   1.7798   58.732   1.9301 -1.341324 2.625428 
1 1 1    3   16   32 o   48.045   1.5451   23.508   1.0320   26.149   1.9538   20.552   2.1873   50.979   1.9163   45.111   2.4243 5.867268 3.090199 
1 1 1    3   16   33 o   86.988   1.4213   75.908   1.7329   71.230   3.1642   81.571   3.8308   84.087   1.8815   89.890   2.1308 -5.803131 2.842595 
1 1 1    3   16   34 o   10.850   3.1797   0.4057   0.8041   0.0061   1.7142   0.7588   1.5145   10.481   4.5129   11.219   4.4805 -0.7380075 6.359360 
1 1 1    3   16   35 o   52.767   1.5872   28.258   1.1794   28.241   2.2395   28.278   2.4914   52.792   2.1211   52.743   2.3618 0.4869843E-01 3.174454 
1 1 1    3   16   36 o   21.261   2.7706   4.8626   0.8007   2.6266   1.4561   7.5940   1.7787   15.467   4.4609   27.054   3.2872 -11.58721 5.541265 
1 1 1    3   16   37 o   40.943   2.0259   17.274   1.1654   14.454   2.1873   20.490   2.4945   37.349   2.9281   44.536   2.8005 -7.186825 4.051727 
1 1 1    3   16   38 o   17.977   3.4083   3.7683   0.9313   4.9121   1.6650   2.3163   2.1135   21.040   4.1031   14.913   5.4434 6.127208 6.816564 
1 1 1    3   16   39 o   44.968   1.8366   21.018   1.1607   21.421   2.1995   20.567   2.4576   45.537   2.4151   44.399   2.7676 1.138611 3.673215 
1 1 1    3   16   40 o   12.790   3.4166   1.0437   0.9746  -1.0568   1.9599   3.1212   1.9384   9.4546   4.3753   16.126   5.2489 -6.670924 6.833292 
1 1 1    3   16   41 o   26.546   3.0317   7.7386   1.0795   5.7416   1.7971   10.743   2.7034   22.366   4.1727   30.726   4.3992 -8.359688 6.063348 
1 1 1    3   16   42 o   11.031   3.4174  -0.1371   1.0350  -1.6896   1.8401   1.8586   2.3654   8.4077   4.0044   13.655   5.5390 -5.247377 6.834894 
1 1 1    3   17    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17    5 f  301.540   3.5654  909.420   15.197  874.804   29.688  945.724   31.135  295.666   5.0205  307.415   5.0640 -11.74936 7.130851 
1 1 1    3   17    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17    8 o   46.962   1.2648   21.037   0.8006   32.720   2.0398   13.489   1.3179   57.198   1.7831   36.726   1.7942 20.47267 2.529567 
1 1 1    3   17    9 o  157.492   1.9135  249.754   4.0895  238.018   9.6399  258.401   7.1025  154.250   3.1248  160.734   2.2094 -6.483643 3.826952 
1 1 1    3   17   10 o  187.247   1.7814  350.238   4.7111  368.434   9.8120  333.432   9.0624  191.918   2.5563  182.575   2.4818 9.342270 3.562876 
1 1 1    3   17   11 o   88.501   1.0927   74.716   1.3095  105.145   3.3792   55.462   2.1381  102.533   1.6479   74.469   1.4356 28.06425 2.185484 
1 1 1    3   17   12 o  235.867   2.1564  556.378   7.1898  539.400   14.045  574.184   14.730  232.184   3.0246  239.551   3.0746 -7.367188 4.312883 
1 1 1    3   17   13 o  246.265   2.1853  605.381   7.5895  643.706   16.091  571.167   14.365  253.619   3.1723  238.911   3.0063 14.70801 4.370500 
1 1 1    3   17   14 o   39.869   1.1441   15.912   0.5525   31.156   1.3793   5.7262   0.9216   55.814   1.2357   23.925   1.9260 31.88842 2.288297 
1 1 1    3   17   15 o   70.358   1.1171   49.217   1.1048   54.712   2.4146   44.581   2.0367   73.957   1.6324   66.760   1.5254 7.196548 2.234216 
1 1 1    3   17   16 o   35.020   1.1485   12.525   0.5524   15.320   1.0721   9.5539   1.1397   39.136   1.3697   30.903   1.8440 8.233393 2.297081 
1 1 1    3   17   17 o  321.567   2.9491  1036.84   13.406  1061.12   26.647  1012.26   26.978  325.371   4.0948  317.763   4.2450 7.607269 5.898101 
1 1 1    3   17   18 o  107.053   1.2920  114.653   1.9538  123.202   3.9844  106.426   3.8339  110.970   1.7953  103.136   1.8586 7.833389 2.584082 
1 1 1    3   17   19 f   50.609   2.1193   24.675   1.4636   18.908   2.4299   33.408   3.6803   43.460   2.7956   57.758   3.1859 -14.29879 4.238585 
1 1 1    3   17   20 o  185.853   1.9293  345.292   5.0598  331.638   9.6491  360.345   10.638  182.002   2.6508  189.703   2.8039 -7.700714 3.858626 
1 1 1    3   17   21 o   76.697   1.1370   58.995   1.2214   60.724   2.2856   57.010   2.6235   77.910   1.4668   75.483   1.7378 2.426399 2.274077 
1 1 1    3   17   22 o  158.131   1.7581  250.395   3.9314  253.919   7.8766  246.884   7.8490  159.242   2.4731  157.019   2.4994 2.223648 3.516149 
1 1 1    3   17   23 o   54.246   1.2074   29.452   0.8917   29.467   1.5391   29.433   2.1197   54.268   1.4180   54.224   1.9546 0.4451370E-01 2.414770 
1 1 1    3   17   24 o   79.347   2.1778   63.065   3.4560   63.065   3.4560  ?   ?    79.347   2.1778  ?   ?       ?      ? 
1 1 1    3   17   25 o   56.495   1.2103   31.845   0.9636   29.387   1.8094   34.646   2.0613   54.173   1.6700   58.817   1.7523 -4.644096 2.420672 
1 1 1    3   17   26 o  116.060   1.4997  135.106   2.4076  135.346   4.2977  134.799   5.4743  116.216   1.8490  115.905   2.3616 0.3117065 2.999303 
1 1 1    3   17   27 o   74.705   1.2612   55.855   1.3127   55.105   2.3777   56.780   2.9307   74.163   1.6030   75.247   1.9474 -1.084221 2.522313 
1 1 1    3   17   28 o   48.984   1.1520   23.871   0.7898   21.919   1.4285   26.284   1.7664   46.768   1.5272   51.199   1.7250 -4.431042 2.303909 
1 1 1    3   17   29 o   44.740   1.4437   19.769   0.8965   17.077   1.5636   23.387   2.1012   41.244   1.8956   48.236   2.1781 -6.991764 2.887466 
1 1 1    3   17   30 o   11.180   2.9422   0.7475   0.6764  -0.3133   1.4070   1.7295   1.3025   9.1496   4.0141   13.211   4.3026 -4.061770 5.884386 
1 1 1    3   17   31 o   93.864   1.4785   89.092   1.9484   97.226   3.7908   80.489   4.0090   98.338   1.9275   89.390   2.2424 8.948090 2.956933 
1 1 1    3   17   32 o   28.996   2.0721   8.5053   0.8258   5.7416   1.5022   11.879   1.8340   23.747   3.1629   34.245   2.6778 -10.49749 4.144182 
1 1 1    3   17   33 o   17.061   3.5190   3.1395   0.9091   2.6296   1.8463   3.6342   1.7910   15.862   5.1198   18.260   4.8292 -2.397630 7.038033 
1 1 1    3   17   34 o   9.9498   2.9806   0.1369   0.7190  -0.2150   1.3056   0.5683   1.6005   8.8333   3.8712   11.066   4.5332 -2.232912 5.961215 
1 1 1    3   17   35 o   20.127   3.5769   4.5323   1.0167   4.5189   1.9753   4.5466   2.0951   20.129   4.9374   20.124   5.1768 0.4932404E-02 7.153798 
1 1 1    3   17   36 o   38.545   1.8743   15.246   1.0205   14.743   2.0705   15.735   2.0122   37.887   2.7325   39.202   2.5664 -1.315117 3.748687 
1 1 1    3   17   37 o   32.443   1.7866   10.819   0.8194   11.161   1.6435   10.479   1.6343   32.966   2.4928   31.920   2.5600 1.046009 3.573189 
1 1 1    3   17   38 o   50.531   1.7400   26.066   1.2152   24.659   2.1320   27.931   2.8262   49.114   2.1704   51.949   2.7202 -2.834713 3.480000 
1 1 1    3   17   39 o   25.510   3.2200   7.2631   1.0838   6.6509   1.8217   8.1623   2.6757   24.826   3.6690   26.194   5.2927 -1.368189 6.440064 
1 1 1    3   17   40 o   25.833   2.3325   7.2002   0.8334   5.2316   1.5729   9.4187   1.7725   21.895   3.5918   29.771   2.9770 -7.875519 4.665089 
1 1 1    3   17   41 o   14.222   3.6131   2.0864   1.0303   3.3331   1.7449   0.2888   2.5160   16.501   4.9202   11.944   5.2925 4.557112 7.226255 
1 1 1    3   17   42 o   29.289   2.4065   9.2301   0.9719   7.8490   1.6650   11.167   2.3347   26.943   3.0899   31.634   3.6902 -4.691174 4.813007 
1 1 1    3   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18    3 o  412.709   4.2333  1699.69   23.169  1679.37   38.271  1730.86   58.715  409.675   4.6709  415.743   7.0615 -6.067932 8.466499 
1 1 1    3   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18    6 o  456.920   5.5427  2087.14   35.731  2210.65   75.424  1975.97   67.894  469.715   8.0287  444.125   7.6436 25.59048 11.08531 
1 1 1    3   18    7 o  314.030   3.8497  985.302   17.068  915.240   32.717  1061.72   35.684  302.382   5.4098  325.678   5.4785 -23.29556 7.699346 
1 1 1    3   18    8 o  433.454   3.6217  1880.45   22.198  1841.12   43.887  1920.71   44.919  428.868   5.1166  438.039   5.1273 -9.170380 7.243471 
1 1 1    3   18    9 o   72.015   0.9652   51.865   0.9830   52.000   1.9784   51.732   1.9538   72.108   1.3718   71.922   1.3583 0.1854858 1.930482 
1 1 1    3   18   10 o  112.622   1.2194  124.460   1.9046  150.224   4.4882  105.468   3.3085  122.555   1.8311  102.690   1.6109 19.86439 2.438854 
1 1 1    3   18   11 o  201.363   1.8976  403.595   5.3414  383.090   9.6768  428.857   11.922  195.691   2.4725  207.036   2.8793 -11.34586 3.795198 
1 1 1    3   18   12 o  122.401   1.4118  148.312   2.3983  136.532   4.2209  163.814   5.5542  116.833   1.8064  127.968   2.1701 -11.13522 2.823563 
1 1 1    3   18   13 o   86.007   1.1979   72.939   1.4382   61.283   2.5590   87.896   3.2840   78.274   1.6346   93.740   1.7516 -15.46573 2.395872 
1 1 1    3   18   14 o  254.612   2.3334  649.089   8.4008  643.110   16.908  654.993   16.696  253.444   3.3357  255.781   3.2638 -2.337234 4.666825 
1 1 1    3   18   15 o  181.517   1.7761  327.298   4.5268  292.251   8.2882  369.475   9.9748  170.894   2.4250  192.141   2.5957 -21.24661 3.552197 
1 1 1    3   18   16 o  117.940   1.3489  139.255   2.2479  145.118   4.4759  133.340   4.5158  120.437   1.8582  115.444   1.9559 4.993713 2.697823 
1 1 1    3   18   17 o  110.087   1.4164  121.051   2.1926  117.934   4.0980  124.637   4.7155  108.569   1.8873  111.604   2.1126 -3.035393 2.832841 
1 1 1    3   18   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18   20 o  259.389   2.4468  669.651   8.9175  755.711   19.556  597.516   16.392  274.586   3.5611  244.192   3.3564 30.39449 4.893525 
1 1 1    3   18   21 o  135.710   1.5152  184.495   2.9035  190.107   5.6955  178.658   5.9228  137.821   2.0663  133.598   2.2167 4.223145 3.030343 
1 1 1    3   18   22 o   71.449   1.2946   51.144   1.3059   53.023   2.5651   49.195   2.6604   72.789   1.7620   70.109   1.8973 2.680725 2.589294 
1 1 1    3   18   23 o  173.818   1.9002  302.353   4.6379  296.727   8.6292  308.889   10.027  172.097   2.5071  175.540   2.8560 -3.442734 3.800328 
1 1 1    3   18   24 o  109.355   1.7529  121.077   2.5077  125.267   4.1380  114.632   6.3652  111.843   1.8499  106.868   2.9781 4.974617 3.505852 
1 1 1    3   18   25 o   38.618   1.2189   14.952   0.6611   17.630   1.3732   12.466   1.2749   41.959   1.6363   35.277   1.8069 6.681606 2.437750 
1 1 1    3   18   26 o   57.962   1.1838   33.895   0.9606   37.715   1.8647   29.835   1.9814   61.364   1.5194   54.560   1.8158 6.803947 2.367656 
1 1 1    3   18   27 o   73.739   1.2428   54.527   1.2926   60.574   2.6481   48.762   2.5252   77.739   1.7032   69.738   1.8105 8.000633 2.485681 
1 1 1    3   18   28 o   41.149   1.4345   16.986   0.8337   17.455   1.7295   16.549   1.6097   41.694   2.0741   40.604   1.9822 1.089581 2.868970 
1 1 1    3   18   29 o  121.080   1.5838  147.501   2.7095  150.251   5.3268  144.654   5.5142  122.247   2.1787  119.912   2.2993 2.335228 3.167570 
1 1 1    3   18   30 o  102.473   1.4768  105.126   2.1023  101.339   3.7509  109.956   4.7831  100.441   1.8672  104.506   2.2884 -4.065216 2.953554 
1 1 1    3   18   31 o   54.651   1.4111   29.911   1.0856   34.293   2.3286   26.084   2.0337   58.383   1.9942   50.918   1.9970 7.464970 2.822215 
1 1 1    3   18   32 o   31.188   1.9704   9.7771   0.8553   8.9794   1.5176   10.807   1.9599   29.782   2.5478   32.595   3.0065 -2.812809 3.940849 
1 1 1    3   18   33 o   74.210   1.3373   55.337   1.3936   52.755   2.5743   58.383   3.0382   72.365   1.7787   76.054   1.9974 -3.689110 2.674583 
1 1 1    3   18   34 f   35.954   1.8410   13.445   0.8968   15.142   1.6159   11.330   2.0152   38.676   2.0890   33.232   3.0321 5.443638 3.682019 
1 1 1    3   18   35 o   42.777   1.5729   18.182   0.9326   14.319   1.6189   23.430   2.1995   37.557   2.1553   47.996   2.2914 -10.43930 3.145747 
1 1 1    3   18   36 o   28.967   2.6571   9.2817   0.9529   10.657   1.6189   7.3144   2.3163   32.259   2.5093   25.675   4.6845 6.584042 5.314247 
1 1 1    3   18   37 o   18.653   3.5170   4.0371   0.9671   3.0536   2.0736   4.8968   1.8125   16.440   5.4288   20.865   4.4726 -4.425022 7.033931 
1 1 1    3   18   38 o   17.003   3.1191   3.2774   0.7550   3.3976   1.5790   3.1672   1.4469   17.266   4.5199   16.740   4.2996 0.5258255 6.238266 
1 1 1    3   18   39 o   37.540   2.2853   15.207   1.1807   12.233   2.4637   17.944   2.2671   33.643   3.6616   41.436   2.7357 -7.792915 4.570670 
1 1 1    3   18   40 o   17.983   3.3917   3.8963   0.8742   3.9199   1.5944   3.8676   1.9354   18.248   4.4110   17.719   5.1534 0.5291328 6.783444 
1 1 1    3   18   41 f   41.550   2.0025   18.290   1.1632   22.757   2.5006   14.405   2.1750   46.395   2.6949   36.705   2.9628 9.690418 4.005073 
1 1 1    3   18   42 o   12.188   4.0169  -0.2640   1.4716   0.3164   2.1166  -1.5882   4.8292   11.058   4.8828   13.319   6.3797 -2.261791 8.033814 
1 1 1    3   19    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   19    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   19    4 o  268.726   4.5715  722.595   24.570  722.595   24.570  ?   ?   268.726   4.5715  ?   ?       ?      ? 
1 1 1    3   19    5 o  335.995   3.9964  1130.08   18.989  1130.81   38.136  1129.36   37.822  336.101   5.6733  335.888   5.6302 0.2124634 7.992820 
1 1 1    3   19    6 o  195.460   2.2629  386.661   5.9537  356.957   14.137  408.272   10.285  188.886   3.7423  202.034   2.5454 -13.14786 4.525885 
1 1 1    3   19    7 o  462.234   3.8333  2134.93   25.005  2256.65   52.639  2024.78   47.631  474.747   5.5439  449.722   5.2956 25.02576 7.666698 
1 1 1    3   19    8 o   99.793   1.5330   99.597   3.0597   99.597   3.0597  ?   ?    99.793   1.5330  ?   ?       ?      ? 
1 1 1    3   19    9 f  186.046   1.8387  345.078   4.8003  330.381   8.8474  362.511   10.494  181.735   2.4341  190.358   2.7564 -8.623322 3.677313 
1 1 1    3   19   10 o  210.899   2.0420  443.545   6.0686  414.532   11.400  476.568   12.976  203.552   2.8003  218.246   2.9728 -14.69365 4.084041 
1 1 1    3   19   11 o   68.944   1.3479   47.539   1.8586   47.539   1.8586  ?   ?    68.944   1.3479  ?   ?       ?      ? 
1 1 1    3   19   12 o  172.498   1.6892  297.097   4.0995  287.748   7.6739  307.820   8.8013  169.594   2.2624  175.401   2.5089 -5.806702 3.378327 
1 1 1    3   19   13 o  139.584   1.4467  194.750   2.8534  203.332   5.8921  186.691   5.5327  142.563   2.0665  136.606   2.0250 5.957062 2.893303 
1 1 1    3   19   14 f  206.047   1.9941  413.905   5.6382  509.337   13.827  348.199   9.5201  225.563   3.0650  186.531   2.5519 39.03206 3.988288 
1 1 1    3   19   15 o  147.083   1.5465  216.018   3.2061  226.031   6.8106  207.111   6.0580  150.294   2.2658  143.873   2.1053 6.421341 3.092908 
1 1 1    3   19   16 f   76.987   1.0919   59.259   1.1831   58.758   2.2333   59.824   2.5160   76.642   1.4570   77.332   1.6267 -0.6892319 2.183828 
1 1 1    3   19   17 o  195.051   1.9846  380.739   5.4602  377.045   10.451  384.780   11.434  194.070   2.6926  196.032   2.9164 -1.962051 3.969261 
1 1 1    3   19   18 o  342.733   3.1763  1177.82   15.393  1210.87   31.168  1145.58   30.413  347.484   4.4849  337.983   4.4992 9.501801 6.352685 
1 1 1    3   19   19 o   42.998   1.3852   18.949   0.8142   23.200   1.5636   14.331   1.6988   48.155   1.6235   37.840   2.2447 10.31532 2.770323 
1 1 1    3   19   20 o   99.198   1.2734   95.968   1.7051   84.901   2.8109  113.034   4.3346   92.121   1.5256  106.276   2.0393 -14.15429 2.546839 
1 1 1    3   19   21 o  186.297   1.9830  347.790   5.2216  359.728   10.411  335.779   10.476  189.512   2.7468  183.082   2.8609 6.429672 3.966050 
1 1 1    3   19   22 o  166.022   1.8093  275.628   4.2364  264.929   8.0425  287.536   8.9518  162.634   2.4726  169.411   2.6420 -6.777313 3.618563 
1 1 1    3   19   23 o   84.783   1.5696   71.981   1.8431   71.833   3.2963   72.170   4.1810   84.700   1.9458   84.867   2.4633 -0.1664581 3.139107 
1 1 1    3   19   24 o  153.434   1.8248  234.878   3.9044  223.297   7.0195  249.394   8.7982  149.236   2.3518  157.632   2.7907 -8.395844 3.649549 
1 1 1    3   19   25 f  159.801   1.8025  256.537   4.0419  259.492   7.5725  253.154   8.6692  160.832   2.3542  158.769   2.7301 2.062897 3.604945 
1 1 1    3   19   26 o   33.611   1.6176   11.298   0.7609   14.005   1.6404   8.9549   1.4193   37.359   2.1955   29.864   2.3762 7.494745 3.235226 
1 1 1    3   19   27 o   97.837   1.3953   96.125   1.9186   97.349   3.6219   94.747   4.0796   98.521   1.8381   97.153   2.0996 1.368736 2.790512 
1 1 1    3   19   28 o   31.358   1.9858   10.033   0.8630   11.237   1.6251   8.6692   1.8401   33.421   2.4312   29.296   3.1406 4.125330 3.971680 
1 1 1    3   19   29 o   60.491   1.3200   36.858   1.1238   39.706   2.1995   33.884   2.2979   62.902   1.7484   58.080   1.9782 4.822269 2.640085 
1 1 1    3   19   30 o   97.366   1.3491   94.978   1.8451   90.900   3.4161   99.766   4.0120   95.129   1.7955   99.603   2.0140 -4.473953 2.698147 
1 1 1    3   19   31 o  115.476   1.5645  134.132   2.5154  131.568   4.5404  137.318   5.6402  114.331   1.9856  116.621   2.4182 -2.289803 3.128950 
1 1 1    3   19   32 o   77.449   1.4499   60.537   1.5864   62.374   3.1304   58.651   3.2164   78.660   1.9898   76.238   2.1094 2.421669 2.899834 
1 1 1    3   19   33 o   15.403   3.5916   2.1863   0.9607   0.6820   1.7265   4.0735   2.1658   11.617   4.7250   19.189   5.4104 -7.572306 7.183240 
1 1 1    3   19   34 o   14.569   3.3243   2.2193   0.7720   2.2395   1.3732   2.1934   1.7633   14.466   4.3752   14.673   5.0062 -0.2071390 6.648648 
1 1 1    3   19   35 o   14.050   3.5714   1.8863   0.9051   2.2241   1.5729   1.4285   2.1320   14.486   4.7281   13.615   5.3540 0.8708935 7.142866 
1 1 1    3   19   36 o   16.662   3.4472   3.1248   0.8796   2.4822   1.8647   3.6987   1.6650   15.191   5.1481   18.132   4.5859 -2.940932 6.894434 
1 1 1    3   19   37 o   30.859   2.1318   10.172   0.8756   11.391   1.5360   8.5555   2.0367   33.329   2.3043   28.388   3.5873 4.941339 4.263624 
1 1 1    3   19   38 o   21.401   2.9614   5.1208   0.8723   4.5066   1.8248   5.6832   1.6712   19.758   4.6832   23.045   3.6259 -3.286572 5.922841 
1 1 1    3   19   39 o   28.890   2.5756   8.6350   1.0045   6.6202   1.6312   11.864   2.6143   24.913   3.2739   32.866   3.9772 -7.953098 5.151297 
1 1 1    3   19   40 o   15.060   3.7284   2.5425   0.9880   1.5299   1.7818   3.8031   2.2180   12.663   4.9134   17.457   5.6093 -4.794918 7.456870 
1 1 1    3   19   41 o   30.318   2.5568   10.745   0.9410   13.286   1.6497   7.3697   2.1903   35.701   2.3104   24.935   4.5619 10.76608 5.113555 
1 1 1    3   20    0 o  110.402   1.6195  118.262   2.0845  111.864   3.0290  132.382   6.6847  105.762   1.4320  115.042   2.9053 -9.279877 3.239044 
1 1 1    3   20    1 o  366.652   6.8687   0.0000   0.0000  ?   ?   1346.32   50.368  ?   ?   366.652   6.8687      ?      ? 
1 1 1    3   20    2 o  299.743   3.3877  888.661   13.194  855.782   21.098  943.543   35.217  292.477   3.6069  307.010   5.7355 -14.53320 6.775396 
1 1 1    3   20    3 o  192.817   2.1857  370.508   5.6913  364.019   9.6338  379.874   13.907  190.773   2.5249  194.862   3.5684 -4.089539 4.371363 
1 1 1    3   20    4 o  139.534   1.6162  198.573   2.9895  214.727   5.1026  175.718   7.2192  146.528   1.7412  132.541   2.7234 13.98631 3.232406 
1 1 1    3   20    5 o   97.107   1.0927   90.036   1.4323  122.514   3.7294   69.784   2.3255  110.680   1.6848   83.533   1.3920 27.14670 2.185405 
1 1 1    3   20    6 o  157.173   1.6226  247.128   3.6057  254.948   7.2346  239.358   7.1885  159.653   2.2657  154.693   2.3235 4.959381 3.245291 
1 1 1    3   20    7 o  155.729   1.5884  242.353   3.4850  238.240   6.6017  246.952   7.3820  154.332   2.1388  157.125   2.3491 -2.792816 3.176896 
1 1 1    3   20    8 o  172.334   1.6283  297.074   3.9681  302.097   7.9780  292.104   7.8950  173.784   2.2954  170.885   2.3100 2.898819 3.256537 
1 1 1    3   20    9 o  176.535   1.6377  311.637   4.0865  306.146   7.9810  317.399   8.3743  174.942   2.2811  178.127   2.3507 -3.184311 3.275478 
1 1 1    3   20   10 o  317.020   2.7674  1006.07   12.406  1002.55   24.622  1009.65   25.006  316.463   3.8902  317.577   3.9370 -1.113953 5.534764 
1 1 1    3   20   11 o  225.074   2.0697  506.274   6.5723  490.469   12.534  523.699   13.818  221.391   2.8307  228.757   3.0202 -7.366196 4.139370 
1 1 1    3   20   12 o   48.372   1.2924   23.402   1.2503   23.402   1.2503  ?   ?    48.372   1.2924  ?   ?       ?      ? 
1 1 1    3   20   13 f  260.264   2.4208  677.795   8.8826  688.637   18.702  667.987   16.917  262.230   3.5660  258.297   3.2748 3.932434 4.841576 
1 1 1    3   20   14 o  166.457   1.7105  277.226   4.0258  268.837   7.9380  285.859   8.1684  163.903   2.4216  169.012   2.4165 -5.109528 3.421053 
1 1 1    3   20   15 o  192.990   1.9333  371.801   5.2621  347.037   9.9563  399.559   11.161  186.198   2.6736  199.783   2.7932 -13.58476 3.866515 
1 1 1    3   20   16 o  217.536   2.1598  472.640   6.6170  450.859   12.420  497.476   14.162  212.198   2.9265  222.873   3.1771 -10.67503 4.319570 
1 1 1    3   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   20   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   20   19 f  102.522   1.3185  105.131   1.9107  100.479   3.7448  109.978   3.9014  100.207   1.8685  104.837   1.8607 -4.629799 2.636969 
1 1 1    3   20   20 o   98.485   1.2872   97.049   1.7923  100.970   3.6280   93.220   3.5420  100.451   1.8059   96.518   1.8349 3.933380 2.574487 
1 1 1    3   20   21 o  180.671   2.7018  326.993   9.7628  326.993   9.7628  ?   ?   180.671   2.7018  ?   ?       ?      ? 
1 1 1    3   20   22 o  131.969   1.6503  174.520   3.0707  176.367   5.9013  172.517   6.4020  132.707   2.2234  131.231   2.4392 1.475540 3.300530 
1 1 1    3   20   23 o  121.329   1.9129  147.425   4.6418  147.425   4.6418  ?   ?   121.329   1.9129  ?   ?       ?      ? 
1 1 1    3   20   24 o   60.310   1.2570   36.607   1.0648   40.372   2.0890   32.692   2.1719   63.495   1.6450   57.124   1.9010 6.370869 2.513933 
1 1 1    3   20   25 o  122.758   1.5117  150.953   2.6081  148.156   4.8722  154.174   5.6125  121.559   2.0041  123.958   2.2639 -2.399055 3.023480 
1 1 1    3   20   26 o   63.133   1.3123   40.254   1.1584   44.341   2.2241   35.810   2.4177   66.518   1.6718   59.748   2.0232 6.769901 2.624566 
1 1 1    3   20   27 o  112.456   1.4481  126.996   2.3010  129.015   4.5220  124.904   4.6848  113.378   1.9942  111.535   2.1001 1.842819 2.896115 
1 1 1    3   20   28 o   13.108   3.2527   1.5061   0.7065   1.7234   1.0844   1.0998   2.0275   12.950   3.8823   13.267   5.2199 -0.3170748 6.505381 
1 1 1    3   20   29 o  113.929   2.1854   0.0000   0.0000  ?   ?   130.548   4.9797  ?   ?   113.929   2.1854      ?      ? 
1 1 1    3   20   30 o   53.862   1.4216   28.984   1.0725   26.763   1.9476   31.706   2.3869   51.599   1.8873   56.124   2.1265 -4.524086 2.843207 
1 1 1    3   20   31 o   40.136   1.5789   16.245   0.8954   15.842   1.7388   16.672   1.8463   39.630   2.1937   40.642   2.2714 -1.011585 3.157770 
1 1 1    3   20   32 o   27.293   2.3953   7.4052   0.8915   6.1348   1.4838   9.3174   2.2333   24.520   3.0257   30.066   3.7141 -5.546206 4.790514 
1 1 1    3   20   33 o   55.482   1.4445   30.784   1.1203   27.015   2.0060   35.552   2.5375   51.710   1.9397   59.255   2.1412 -7.544426 2.889094 
1 1 1    3   20   34 o   34.717   1.9295   12.005   0.9250   9.2068   1.5882   15.907   2.2149   30.023   2.6450   39.410   2.8101 -9.387037 3.859097 
1 1 1    3   20   35 o   53.506   1.5702   29.083   1.1822   28.321   2.2180   29.952   2.5313   52.806   2.1001   54.207   2.3349 -1.401062 3.140405 
1 1 1    3   20   36 o   20.119   3.3348   4.5272   0.9187   3.9997   1.6251   5.2132   2.1135   18.904   4.3804   21.334   5.0295 -2.429884 6.669623 
1 1 1    3   20   37 o   28.192   2.6140   8.4632   1.0301   10.426   2.1750   6.6970   1.9569   31.404   3.4629   24.980   3.9168 6.423607 5.228100 
1 1 1    3   20   38 o   13.492   3.6342   1.6610   0.9809   2.2518   1.6435   0.7864   2.4330   14.238   4.8331   12.746   5.4286 1.492025 7.268335 
1 1 1    3   20   39 o   21.500   3.2322   5.4436   0.9588   4.4114   2.1012   6.3099   1.7633   18.929   5.3267   24.071   3.6627 -5.142540 6.464492 
1 1 1    3   20   40 o   23.073   3.3882   6.4641   1.0275   7.2683   1.7295   5.2869   2.5313   25.953   3.3320   20.192   5.9005 5.761419 6.776308 
1 1 1    3   20   41 o   35.492   2.0453   13.451   1.0229   15.154   2.1074   11.846   1.9876   37.752   2.7911   33.231   2.9905 4.520622 4.090652 
1 1 1    3   21    0 o  151.423   1.7869  217.941   3.0923  199.665   4.4022  261.086   10.393  141.296   1.5578  161.551   3.2165 -20.25420 3.573878 
1 1 1    3   21    1 o  308.339   3.1858  945.097   13.258  916.027   22.333  987.567   32.628  302.582   3.6905  314.096   5.1939 -11.51434 6.371523 
1 1 1    3   21    2 o  309.836   3.0978  933.856   11.748  875.845   17.639  1049.52   35.171  295.895   2.9807  323.776   5.4314 -27.88113 6.195545 
1 1 1    3   21    3 o  172.752   1.9766  294.365   4.1595  285.401   6.2792  311.955   12.322  168.926   1.8586  176.578   3.4890 -7.651917 3.953188 
1 1 1    3   21    4 o  403.199   3.9459  1652.27   20.260  1723.46   32.572  1535.13   53.597  415.003   3.9244  391.395   6.8469 23.60727 7.891836 
1 1 1    3   21    5 o  334.241   2.8229  1114.33   13.291  1045.87   24.911  1192.65   28.493  323.280   3.8528  345.202   4.1270 -21.92194 5.645891 
1 1 1    3   21    6 o  128.127   1.3523  164.298   2.4479  168.902   4.8261  159.560   4.9674  129.950   1.8569  126.304   1.9665 3.646309 2.704638 
1 1 1    3   21    7 o  262.747   2.4120  690.553   8.9590  708.661   18.321  673.225   17.532  266.115   3.4424  259.380   3.3796 6.735443 4.824061 
1 1 1    3   21    8 o  134.566   1.9713  181.125   5.3053  181.125   5.3053  ?   ?   134.566   1.9713  ?   ?       ?      ? 
1 1 1    3   21    9 o  312.636   2.7582  978.413   12.194  994.839   24.594  962.260   24.186  315.238   3.9009  310.034   3.9005 5.204559 5.516451 
1 1 1    3   21   10 o  256.340   2.3740  655.676   8.5716  698.240   18.371  618.442   16.070  264.106   3.4779  248.574   3.2324 15.53194 4.748022 
1 1 1    3   21   11 o  143.146   1.5143  201.200   2.9989  238.498   7.1178  174.044   5.1825  154.392   2.3051  131.900   1.9645 22.49200 3.028697 
1 1 1    3   21   12 o  116.433   1.2831  135.564   2.1111  133.438   4.1073  137.813   4.3438  115.495   1.7781  117.371   1.8505 -1.876137 2.566297 
1 1 1    3   21   13 o  150.847   1.5592  225.746   3.2992  257.630   7.3206  199.588   6.0058  160.458   2.2812  141.236   2.1261 19.22105 3.118352 
1 1 1    3   21   14 o  317.418   2.8979  1009.97   13.006  1031.89   25.983  987.991   26.041  320.876   4.0487  313.959   4.1472 6.917084 5.795859 
1 1 1    3   21   15 o   48.914   1.0627   23.942   0.7144   23.995   1.2564   23.872   1.6558   48.979   1.2826   48.849   1.6948 0.1299782 2.125453 
1 1 1    3   21   16 o   66.371   1.4418   44.065   1.9139   44.065   1.9139  ?   ?    66.371   1.4418  ?   ?       ?      ? 
1 1 1    3   21   17 o   46.651   1.6364   21.771   1.5268   21.771   1.5268  ?   ?    46.651   1.6364  ?   ?       ?      ? 
1 1 1    3   21   18 o  230.183   2.3015  528.017   7.4506  580.343   16.211  483.514   13.787  240.665   3.3679  219.701   3.1377 20.96425 4.603065 
1 1 1    3   21   19 o  140.465   1.6408  197.086   3.2495  188.286   6.1471  206.954   6.8936  137.151   2.2410  143.780   2.3973 -6.628616 3.281595 
1 1 1    3   21   20 o   79.524   1.2262   61.572   1.3363   51.671   2.2487   76.072   3.2932   71.863   1.5646   87.185   1.8886 -15.32189 2.452495 
1 1 1    3   21   21 o  142.715   1.6552  203.948   3.3332  203.271   6.4113  204.681   6.9427  142.476   2.2499  142.953   2.4283 -0.4772644 3.310430 
1 1 1    3   21   22 f   69.988   1.3563   48.946   1.3398   44.799   2.5651   53.480   2.8047   66.891   1.9174   73.085   1.9188 -6.194397 2.712608 
1 1 1    3   21   23 o  180.516   1.9639  327.303   5.0076  340.562   9.9164  313.777   10.116  184.231   2.6913  176.799   2.8609 7.431931 3.927818 
1 1 1    3   21   24 o   65.952   1.2197   43.142   1.1268   37.884   2.0367   49.653   2.5221   61.503   1.6558   70.401   1.7912 -8.898769 2.439308 
1 1 1    3   21   25 o  102.669   1.3890  105.753   2.0152  110.702   4.0335  100.811   4.0274  105.077   1.9193  100.260   2.0085 4.816917 2.778073 
1 1 1    3   21   26 o   58.272   1.3951   34.168   1.1439   36.243   2.2180   31.958   2.3624   60.116   1.8447   56.427   2.0933 3.689049 2.790140 
1 1 1    3   21   27 o   35.610   1.7459   12.847   0.8689   14.042   1.6589   11.532   1.8248   37.382   2.2188   33.838   2.6963 3.544064 3.491895 
1 1 1    3   21   28 o   90.356   1.3290   81.827   1.6950   89.340   3.5389   74.920   3.2532   94.330   1.8758   86.382   1.8831 7.948868 2.657941 
1 1 1    3   21   29 o   75.434   1.2814   57.153   1.3650   57.191   2.6481   57.112   2.8170   75.471   1.7544   75.397   1.8681 0.7328033E-01 2.562741 
1 1 1    3   21   30 o   68.847   1.3392   47.625   1.2842   47.293   2.3286   48.034   2.8631   68.617   1.6968   69.077   2.0724 -0.4596634 2.678411 
1 1 1    3   21   31 o  102.885   1.5395  105.283   2.1689   96.685   3.6987  117.473   5.2439   97.994   1.8872  107.775   2.4328 -9.780632 3.078963 
1 1 1    3   21   32 o   38.798   1.5970   15.226   0.8759   14.595   1.7142   15.885   1.7910   37.977   2.2568   39.620   2.2602 -1.642395 3.194043 
1 1 1    3   21   33 o   18.555   3.3708   3.7547   0.9229   2.2641   1.7541   5.4098   1.9476   14.836   4.9931   22.273   4.5296 -7.437152 6.741516 
1 1 1    3   21   34 o   32.469   2.2225   10.860   1.0189   10.098   1.9569   11.689   2.1258   31.286   3.1273   33.651   3.1586 -2.364700 4.444911 
1 1 1    3   21   35 o   28.914   2.1222   8.6402   0.8674   8.4388   1.6988   8.8504   1.7725   28.579   2.9722   29.249   3.0301 -0.6702480 4.244419 
1 1 1    3   21   36 o   17.311   3.4104   3.4164   0.8669   3.6035   1.6773   3.2164   1.7940   17.814   4.6562   16.808   4.9844 1.005993 6.820865 
1 1 1    3   21   37 o   24.615   2.3052   6.2933   0.7799   5.8245   1.3455   6.9396   1.8555   23.681   2.8409   25.550   3.6311 -1.868513 4.610440 
1 1 1    3   21   38 o   45.590   1.9166   21.573   1.2172   20.493   2.1842   22.932   2.7494   44.480   2.4553   46.700   2.9437 -2.220596 3.833251 
1 1 1    3   21   39 o   15.336   3.1716   2.7838   0.7485   3.2717   1.3701   2.1965   1.6497   16.794   4.1075   13.878   4.8338 2.916056 6.343290 
1 1 1    3   21   40 o   31.697   2.3485   10.915   1.0441   12.878   2.1596   9.0778   2.0214   34.606   3.1203   28.788   3.5108 5.818020 4.697019 
1 1 1    3   21   41 f   20.071   3.6035   5.0793   1.0220   4.9613   1.9231   5.2132   2.1811   20.017   4.8480   20.124   5.3326 -0.1067772 7.206917 
1 1 1    3   22    0 o   24.124   1.6669   5.6043   0.5222   4.9490   0.8172   6.7645   1.4469   22.245   1.8367   26.004   2.7821 -3.759401 3.333724 
1 1 1    3   22    1 o  491.168   5.0269  2331.73   28.522  2185.17   41.113  2663.73   93.131  467.240   4.3995  515.096   9.0401 -47.85657 10.05383 
1 1 1    3   22    2 o   86.826   1.3819   74.485   1.3567   73.012   1.9538   77.832   4.4390   85.444   1.1433   88.209   2.5162 -2.764214 2.763784 
1 1 1    3   22    3 o   84.088   1.4278   68.399   1.5450   61.799   2.4054   80.250   4.3192   78.608   1.5300   89.569   2.4111 -10.96090 2.855589 
1 1 1    3   22    4 o  212.697   2.2469  447.606   5.8982  435.984   9.0102  469.635   17.077  208.776   2.1579  216.618   3.9418 -7.842606 4.493773 
1 1 1    3   22    5 o  181.430   2.0099  339.737   4.7539  379.303   8.0609  282.860   11.588  194.733   2.0697  168.127   3.4461 26.60606 4.019866 
1 1 1    3   22    6 o  360.229   3.1106  1299.03   15.844  1318.56   32.096  1279.99   31.291  362.900   4.4222  357.558   4.3757 5.342438 6.221135 
1 1 1    3   22    7 o  121.313   1.3354  145.208   2.2630  174.876   5.1456  121.915   4.0397  132.224   1.9458  110.403   1.8295 21.82122 2.670809 
1 1 1    3   22    8 o  171.061   1.6187  292.626   3.9140  286.479   7.6523  299.062   8.0118  169.224   2.2610  172.899   2.3169 -3.674774 3.237308 
1 1 1    3   22    9 o   67.530   0.9207   45.601   0.8792   46.553   1.7848   44.676   1.7326   68.225   1.3081   66.835   1.2962 1.389442 1.841491 
1 1 1    3   22   10 o  281.217   2.5238  792.009   10.033  800.526   19.814  783.273   20.324  282.755   3.5038  279.678   3.6335 3.076935 5.047686 
1 1 1    3   22   11 o  242.081   2.2292  586.687   7.6315  595.067   15.320  578.368   15.206  243.804   3.1419  240.357   3.1633 3.447113 4.458454 
1 1 1    3   22   12 o   54.034   0.9736   29.135   0.7406   25.037   1.4070   33.691   1.5636   50.031   1.4061   58.037   1.3471 -8.006447 1.947266 
1 1 1    3   22   13 f  152.246   1.6393  231.431   3.5157  222.066   6.6140  242.058   7.5049  148.970   2.2199  155.522   2.4128 -6.552094 3.278672 
1 1 1    3   22   14 o   78.705   1.1717   61.717   1.2823   59.658   2.2948   64.325   2.9061   77.226   1.4858   80.183   1.8122 -2.957138 2.343371 
1 1 1    3   22   15 o  107.427   1.3593  115.662   2.0602  122.333   4.0643  108.804   4.1779  110.576   1.8378  104.278   2.0033 6.298508 2.718536 
1 1 1    3   22   16 o  233.212   2.4017  543.868   7.8783  530.267   14.752  559.457   16.908  230.109   3.2054  236.316   3.5775 -6.206772 4.803416 
1 1 1    3   22   17 o  184.072   1.9979  339.169   5.1993  351.403   10.583  327.355   10.221  187.334   2.8246  180.811   2.8263 6.523682 3.995824 
1 1 1    3   22   18 o  217.905   2.1997  475.697   6.7783  473.238   13.606  478.138   13.508  217.341   3.1301  218.468   3.0914 -1.127151 4.399350 
1 1 1    3   22   19 o  210.184   2.9392  442.552   12.356  442.552   12.356  ?   ?   210.184   2.9392  ?   ?       ?      ? 
1 1 1    3   22   20 o  199.054   2.0657  397.116   5.8060  398.721   11.268  395.409   11.978  199.483   2.8243  198.626   3.0152 0.8574982 4.131333 
1 1 1    3   22   21 o  166.618   1.8265  277.104   4.2876  301.667   9.1914  255.627   8.0363  173.504   2.6488  159.732   2.5156 13.77139 3.652950 
1 1 1    3   22   22 o  155.908   2.0614  246.341   4.4084  262.447   7.9073  226.050   9.9625  161.804   2.4435  150.011   3.3206 11.79337 4.122733 
1 1 1    3   22   23 o   75.277   1.3277   57.018   1.3959   59.769   2.6051   53.843   3.0075   77.254   1.6860   73.299   2.0515 3.955254 2.655454 
1 1 1    3   22   24 o  132.270   1.6027  174.428   2.9573  164.263   5.3115  187.198   6.6724  127.986   2.0750  136.555   2.4431 -8.569527 3.205390 
1 1 1    3   22   25 o   49.993   1.3239   24.799   0.9220   22.539   1.6374   27.712   2.1105   47.422   1.7264   52.563   2.0076 -5.140633 2.647763 
1 1 1    3   22   26 o   49.727   1.3609   24.719   0.9503   23.519   1.7541   26.137   2.0736   48.425   1.8112   51.029   2.0318 -2.603947 2.721855 
1 1 1    3   22   27 o   29.372   1.9419   9.2989   0.7187   11.520   1.2442   6.2607   1.7019   33.880   1.8362   24.865   3.4223 9.014713 3.883739 
1 1 1    3   22   28 o   80.427   1.4222   65.076   1.6079   66.420   3.0474   63.575   3.4038   81.332   1.8735   79.522   2.1402 1.810188 2.844306 
1 1 1    3   22   29 o   32.023   2.0439   10.553   0.8717   11.348   1.4961   9.4433   2.0890   33.569   2.2284   30.477   3.4271 3.091698 4.087879 
1 1 1    3   22   30 o   35.027   1.7069   12.354   0.8295   12.064   1.4807   12.724   1.8862   34.598   2.1399   35.457   2.6598 -0.8594398 3.413784 
1 1 1    3   22   31 o   70.220   1.4115   49.458   1.3941   54.427   3.0321   45.229   2.5805   73.448   2.0641   66.993   1.9259 6.454643 2.823067 
1 1 1    3   22   32 o   59.858   1.4792   36.461   1.2383   39.653   2.3654   32.953   2.5989   62.687   1.8867   57.029   2.2786 5.658318 2.958318 
1 1 1    3   22   33 o   11.765   3.2072   0.9928   0.7491   0.5069   1.3363   1.6128   1.7050   10.209   4.1555   13.322   4.8864 -3.112844 6.414410 
1 1 1    3   22   34 o   17.768   3.1337   3.4319   0.7860   2.5037   1.4162   4.5896   1.7664   15.141   4.4098   20.395   4.4535 -5.253883 6.267385 
1 1 1    3   22   35 o   20.586   3.5552   4.8987   1.0589   6.4573   2.0582   3.2471   2.1811   24.171   4.4223   17.001   5.5678 7.169750 7.110318 
1 1 1    3   22   36 o   12.497   3.6505   0.8119   1.0084   1.4193   1.5299  -0.3625   2.9583   12.361   4.6126   12.632   5.6594 -0.2704868 7.301014 
1 1 1    3   22   37 o   19.989   3.9009   4.7413   1.1601   3.3454   2.1688   6.3467   2.4945   16.914   5.5521   23.064   5.4811 -6.149891 7.801792 
1 1 1    3   22   38 o   13.156   3.4623   1.6618   0.8914   0.8264   2.0736   2.2917   1.5636   12.081   5.0722   14.231   4.7142 -2.149971 6.924652 
1 1 1    3   22   39 o   15.857   3.5700   2.8323   1.0382   4.2731   1.6773   0.4915   2.7249   19.069   4.4710   12.646   5.5669 6.422786 7.140002 
1 1 1    3   22   40 o   19.031   3.5509   4.4700   0.9874   3.1764   1.8555   5.9412   2.1105   16.005   5.1292   22.057   4.9119 -6.052179 7.101822 
1 1 1    3   23    0 o  188.441   2.1652  353.965   4.9294  351.172   7.4465  359.433   14.583  187.375   1.9871  189.507   3.8476 -2.132278 4.330369 
1 1 1    3   23    1 o  339.296   3.4123  1148.92   14.421  1139.48   22.327  1166.13   40.725  337.456   3.3082  341.137   5.9691 -3.681458 6.824511 
1 1 1    3   23    2 f  366.394   3.6147  1310.07   15.961  1240.45   23.743  1452.84   48.691  352.083   3.3719  380.705   6.3949 -28.62155 7.229369 
1 1 1    3   23    3 o  268.990   2.8538  722.821   9.4256  719.514   14.435  729.044   27.160  268.179   2.6914  269.801   5.0332 -1.622375 5.707629 
1 1 1    3   23    4 o   54.105   1.2818   29.174   0.9228   28.757   1.5299   29.808   2.3255   53.622   1.4265   54.588   2.1300 -0.9664192 2.563586 
1 1 1    3   23    5 o  149.939   1.7145  230.777   3.3665  253.345   5.6955  198.156   8.2330  159.151   1.7893  140.727   2.9251 18.42348 3.429021 
1 1 1    3   23    6 o   74.397   1.4865   55.357   2.2118   55.357   2.2118  ?   ?    74.397   1.4865  ?   ?       ?      ? 
1 1 1    3   23    7 o  101.984   1.2409  102.951   1.7709   90.716   3.1857  118.266   3.9875   95.234   1.6725  108.735   1.8336 -13.50096 2.481808 
1 1 1    3   23    8 o  232.693   2.2513  541.387   7.4012  571.997   15.320  512.778   14.319  239.047   3.2044  226.338   3.1631 12.70946 4.502594 
1 1 1    3   23    9 o  135.056   1.4825  182.605   2.8193  184.744   5.3729  180.243   5.9320  135.892   1.9769  134.220   2.2098 1.672424 2.965043 
1 1 1    3   23   10 o   53.824   0.9554   29.056   0.7226   30.327   1.3793   27.657   1.5176   55.065   1.2525   52.584   1.4430 2.480949 1.910730 
1 1 1    3   23   11 o  247.037   2.3533  610.886   8.2088  604.532   15.855  617.708   17.022  245.716   3.2262  248.359   3.4269 -2.642944 4.706585 
1 1 1    3   23   12 o   55.417   0.9797   29.717   0.7421   38.240   1.8524   24.020   1.2380   61.829   1.4980   49.005   1.2632 12.82450 1.959483 
1 1 1    3   23   13 o  175.048   1.8018  304.995   4.4239  284.243   8.0916  330.025   9.7597  168.525   2.4007  181.571   2.6876 -13.04633 3.603685 
1 1 1    3   23   14 o  171.010   1.8694  293.094   4.4887  297.861   8.4449  287.686   9.5816  172.508   2.4477  169.511   2.8262 2.997452 3.738820 
1 1 1    3   23   15 o  115.492   1.9013  135.271   2.9083  142.316   4.9029  125.000   7.1485  119.261   2.0555  111.723   3.1992 7.538353 3.802678 
1 1 1    3   23   16 o   14.707   3.5882   2.2548   1.0476   2.2548   1.0476  ?   ?    14.707   3.5882  ?   ?       ?      ? 
1 1 1    3   23   17 o   66.443   1.2098   43.313   1.0993   38.667   1.8586   50.040   2.6911   62.170   1.4947   70.715   1.9027 -8.545101 2.419643 
1 1 1    3   23   18 o   87.246   1.3403   76.383   1.6466   84.864   3.3024   67.950   3.2840   92.093   1.7930   82.399   1.9927 9.693184 2.680612 
1 1 1    3   23   19 o   59.674   1.2742   35.316   1.0603   32.428   1.8924   38.996   2.4115   56.928   1.6621   62.420   1.9317 -5.492428 2.548314 
1 1 1    3   23   20 o  102.610   1.3617  104.380   1.9588  122.204   4.3592   89.834   3.5574  110.486   1.9727   94.734   1.8776 15.75153 2.723385 
1 1 1    3   23   21 o  147.229   2.2597  217.153   6.6539  217.153   6.6539  ?   ?   147.229   2.2597  ?   ?       ?      ? 
1 1 1    3   23   22 o   50.617   1.1997   25.182   0.8380   22.051   1.4408   29.534   2.0029   46.932   1.5350   54.301   1.8443 -7.369446 2.399471 
1 1 1    3   23   23 o  134.063   1.6988  179.781   3.1919  173.586   5.8644  187.180   7.0042  131.567   2.2287  136.559   2.5645 -4.992340 3.397609 
1 1 1    3   23   24 o  123.265   1.5042  152.477   2.6211  156.368   5.2163  148.546   5.2685  124.853   2.0890  121.677   2.1650 3.176521 3.008446 
1 1 1    3   23   25 o   94.293   1.3873   89.120   1.8452   87.352   3.5236   91.063   3.8738   93.323   1.8878   95.262   2.0332 -1.939049 2.774508 
1 1 1    3   23   26 o  100.473   1.4906  101.104   2.1127   93.014   4.0090  110.119   4.4667   96.241   2.0828  104.706   2.1330 -8.465134 2.981197 
1 1 1    3   23   27 o   75.452   1.4399   57.231   1.5322   57.953   2.9522   56.451   3.1857   75.964   1.9432   74.941   2.1254 1.022522 2.879821 
1 1 1    3   23   28 o   15.418   3.1630   2.4714   0.7486   1.7633   1.5206   3.1580   1.4746   13.604   4.6490   17.232   4.2901 -3.628205 6.325947 
1 1 1    3   23   29 o   41.299   1.6939   17.329   0.9493   18.005   1.6527   16.417   2.2303   42.311   1.9531   40.286   2.7680 2.024929 3.387702 
1 1 1    3   23   30 o   23.938   2.6299   5.6032   0.8251   3.5789   1.3271   8.9303   2.1811   18.365   3.7429   29.510   3.6955 -11.14548 5.259874 
1 1 1    3   23   31 o   23.100   2.8959   5.6333   0.9209   4.7647   1.7910   6.5526   1.8954   21.006   4.4041   25.194   3.7616 -4.188608 5.791883 
1 1 1    3   23   32 o   29.827   1.9861   9.1133   0.8348   9.8703   1.6558   8.3435   1.6835   31.112   2.6610   28.542   2.9491 2.570173 3.972194 
1 1 1    3   23   33 o   17.190   3.4856   3.2660   0.9096   3.9598   1.5084   2.2118   2.2917   19.081   4.0724   15.299   5.6580 3.782247 6.971135 
1 1 1    3   23   34 o   17.369   3.2504   3.1421   1.0000   5.2593   1.5237  -0.9001   2.9092   22.476   3.3896   12.262   5.5472 10.21430 6.500854 
1 1 1    3   23   35 f   17.628   3.0127   3.5321   0.7513   4.2793   1.3670   2.6204   1.6681   19.891   3.5656   15.365   4.8572 4.525905 6.025443 
1 1 1    3   23   36 o   38.432   2.0954   15.282   1.0866   14.770   1.8340   16.027   2.6665   37.906   2.4191   38.959   3.4222 -1.052757 4.190893 
1 1 1    3   23   37 o   11.104   3.1515  -0.2226   0.9215  -2.9184   1.9231   2.2579   1.7695   7.8747   3.8314   14.333   5.0049 -6.457979 6.303078 
1 1 1    3   23   38 o   25.750   3.1428   7.4762   1.0393   7.1455   1.7080   7.9903   2.6542   25.826   3.3068   25.674   5.3454 0.1519928 6.285562 
1 1 1    3   23   39 o   15.474   3.6881   2.8481   0.9484   3.0321   2.1043   2.6972   1.7265   15.848   5.4653   15.101   4.9536 0.7475672 7.376118 
1 1 1    3   23   40 f   15.074   3.7476   2.2606   1.1936   4.1626   1.9077  -0.9185   3.1887   18.254   5.0556   11.893   5.5333 6.361094 7.495127 
1 1 1    3   24    0 o  301.015   3.1275  917.138   11.866  943.859   18.798  871.400   32.176  307.127   3.0602  294.902   5.4554 12.22470 6.255094 
1 1 1    3   24    1 o  163.115   1.9706  260.237   3.8174  248.869   5.6340  284.126   11.839  157.739   1.7859  168.490   3.5134 -10.75150 3.941237 
1 1 1    3   24    2 o  265.268   2.8653  684.340   9.0124  646.477   13.243  764.992   28.210  254.199   2.6049  276.336   5.1043 -22.13638 5.730596 
1 1 1    3   24    3 f   49.288   1.0093   25.482   0.6419   30.066   1.1059   19.142   1.5299   54.830   1.0085   43.746   1.7486 11.08383 2.018540 
1 1 1    3   24    4 o  131.811   1.6285  177.252   2.7502  187.920   4.4759  160.251   7.1332  137.070   1.6327  126.552   2.8183 10.51839 3.257067 
1 1 1    3   24    5 o  252.931   2.6757  649.858   8.6404  677.689   13.925  604.357   22.767  260.246   2.6754  245.616   4.6346 14.63080 5.351384 
1 1 1    3   24    6 f  197.250   2.2765  385.393   5.3865  377.186   8.0609  401.922   16.236  194.174   2.0757  200.326   4.0523 -6.152679 4.552951 
1 1 1    3   24    7 o  204.453   1.9520  415.380   5.6056  467.681   12.325  371.749   10.282  216.168   2.8508  192.737   2.6674 23.43155 3.904050 
1 1 1    3   24    8 o   89.950   1.1658   80.352   1.4715   96.283   3.2164   66.917   2.7126   98.109   1.6392   81.791   1.6582 16.31852 2.331675 
1 1 1    3   24    9 o   42.177   0.9912   17.824   0.5892   18.533   1.1428   17.068   1.2165   43.046   1.3274   41.308   1.4725 1.737728 1.982469 
1 1 1    3   24   10 o  265.989   2.4356  708.532   9.1531  707.810   17.848  709.294   18.788  265.860   3.3567  266.119   3.5301 -0.2586975 4.871230 
1 1 1    3   24   11 o   70.224   1.0529   49.461   1.0414   54.722   2.0859   44.215   2.0797   73.964   1.4101   66.484   1.5641 7.480469 2.105874 
1 1 1    3   24   12 o   31.332   1.2525   9.6087   0.5442   7.6093   0.9462   12.316   1.2810   27.579   1.7154   35.085   1.8256 -7.506031 2.505056 
1 1 1    3   24   13 f   87.894   1.2489   76.793   1.5336   71.986   2.7648   82.781   3.4437   84.828   1.6297   90.960   1.8930 -6.131897 2.497838 
1 1 1    3   24   14 o  111.919   3.1113  125.430   6.9642  125.430   6.9642  ?   ?   111.919   3.1113  ?   ?       ?      ? 
1 1 1    3   24   15 o  200.365   4.0231  402.447   16.122  402.447   16.122  ?   ?   200.365   4.0231  ?   ?       ?      ? 
1 1 1    3   24   16 o   93.201   1.3398   86.928   1.7608   87.097   3.3761   86.744   3.6803   93.299   1.8093   93.104   1.9764 0.1946793 2.679526 
1 1 1    3   24   17 o  171.142   1.9218  293.160   4.6436  288.792   8.9487  297.870   9.6522  169.825   2.6347  172.459   2.7984 -2.633682 3.843524 
1 1 1    3   24   18 o  303.674   2.8971  925.698   12.438  952.765   24.917  898.719   24.837  308.121   4.0434  299.226   4.1502 8.895111 5.794236 
1 1 1    3   24   19 o  118.058   1.4601  139.538   2.4376  140.848   4.8691  138.225   4.8814  118.614   2.0525  117.502   2.0772 1.111435 2.920165 
1 1 1    3   24   20 o  130.732   1.7045  171.108   3.1490  181.042   6.4666  161.679   6.1379  134.429   2.4052  127.036   2.4158 7.392982 3.408960 
1 1 1    3   24   21 o   9.7911   2.8997  -0.6075   0.7324  -2.0736   1.3056   1.2657   1.6681   6.6930   3.2325   12.889   4.8151 -6.196105 5.799484 
1 1 1    3   24   22 o   82.295   1.2288   67.830   1.4253   67.811   2.7218   67.851   2.9921   82.289   1.6538   82.301   1.8178 -0.1201630E-01 2.457529 
1 1 1    3   24   23 o   89.168   1.3927   80.013   1.7388   83.721   3.2717   75.808   3.7110   91.402   1.7897   86.935   2.1343 4.466103 2.785405 
1 1 1    3   24   24 o   33.394   1.7466   10.964   0.8085   8.4234   1.4100   14.380   1.8954   28.958   2.4346   37.831   2.5051 -8.872932 3.493295 
1 1 1    3   24   25 o   64.819   1.3178   42.119   1.1952   41.813   2.1995   42.483   2.6173   64.578   1.7030   65.060   2.0115 -0.4814835 2.635590 
1 1 1    3   24   26 o   52.015   1.3066   26.782   0.9445   23.762   1.6589   30.775   2.1934   48.670   1.7042   55.359   1.9811 -6.688618 2.613225 
1 1 1    3   24   27 o   48.741   1.3257   24.160   0.8926   26.834   1.6589   21.046   1.9323   51.725   1.6036   45.758   2.1114 5.966244 2.651316 
1 1 1    3   24   28 o   54.645   1.3600   30.253   1.0374   33.273   1.9784   26.923   2.1811   57.564   1.7184   51.726   2.1083 5.837124 2.719925 
1 1 1    3   24   29 o   66.510   1.3294   43.379   1.2202   35.337   2.0859   54.712   2.9399   59.293   1.7590   73.726   1.9938 -14.43214 2.658797 
1 1 1    3   24   30 o   48.425   1.3562   23.764   0.9151   25.230   1.7050   22.066   1.9753   50.084   1.7021   46.765   2.1119 3.318768 2.712447 
1 1 1    3   24   31 o   20.453   2.9329   4.2520   0.7768   3.1488   1.2411   6.0979   2.0767   17.142   3.7242   23.764   4.5320 -6.621792 5.865887 
1 1 1    3   24   32 o   47.662   1.6659   23.310   1.0914   25.018   1.9753   21.200   2.4392   49.741   1.9856   45.584   2.6755 4.157867 3.331772 
1 1 1    3   24   33 o   25.153   2.9652   7.0054   0.9786   3.3331   1.8248   11.253   2.1105   17.311   4.9941   32.995   3.1982 -15.68371 5.930384 
1 1 1    3   24   34 o   22.805   2.6319   5.6184   0.8115   4.5035   1.6527   6.6939   1.5944   20.213   4.2254   25.397   3.1389 -5.184315 5.263700 
1 1 1    3   24   35 o   19.793   3.3014   4.5676   0.9575   6.0549   1.6865   2.6143   2.2149   23.948   3.5212   15.638   5.5856 8.310195 6.602887 
1 1 1    3   24   36 o   12.288   3.3479   0.9065   0.8883  -0.5284   1.6742   2.5283   1.8924   9.4100   4.2352   15.166   5.1861 -5.755596 6.695710 
1 1 1    3   24   37 o   24.801   2.8895   6.8579   0.9560   7.0625   1.7019   6.5956   2.1811   25.752   3.3044   23.849   4.7412 1.903074 5.779049 
1 1 1    3   24   38 o   11.771   3.4734   0.5557   1.0283   1.7203   1.7572  -1.0875   2.4791   12.955   4.9169   10.587   4.9075 2.368238 6.946881 
1 1 1    3   24   39 o   21.449   3.1103   5.4923   0.9331   7.6431   1.8801   3.3731   1.8524   26.390   3.5620   16.508   5.0997 9.882656 6.220537 
1 1 1    3   24   40 o   26.335   2.9794   7.9832   1.0772   6.5771   1.9999   9.6246   2.3347   23.560   4.4076   29.110   4.0102 -5.550097 5.958885 
1 1 1    3   25    0 o   14.284   2.3878   2.1318   0.3619   2.2733   0.4854   1.7172   1.4223   15.076   1.6098   13.493   4.4962 1.583025 4.775660 
1 1 1    3   25    1 o   40.528   1.2020   15.622   0.5409   14.445   0.7588   18.543   1.8831   38.004   0.9983   43.052   2.1870 -5.048004 2.404093 
1 1 1    3   25    2 o  164.305   1.8942  273.161   3.9262  281.417   6.2269  259.074   10.626  167.729   1.8562  160.881   3.3025 6.848602 3.788387 
1 1 1    3   25    3 o  244.903   2.6865  606.346   8.0554  619.640   12.417  581.793   22.932  248.854   2.4948  240.952   4.7587 7.902161 5.373045 
1 1 1    3   25    4 o   54.343   2.2386   0.0000   0.0000  ?   ?    29.546   2.4330  ?   ?    54.343   2.2386      ?      ? 
1 1 1    3   25    5 o  157.050   2.0466  249.588   4.3413  263.338   7.5387  230.919   10.236  162.231   2.3234  151.870   3.3700 10.36119 4.093289 
1 1 1    3   25    6 o  164.976   2.0395  267.057   4.0531  256.162   6.0488  289.185   12.285  160.019   1.8900  169.932   3.6147 -9.913239 4.078955 
1 1 1    3   25    7 o  150.805   1.5546  226.889   3.3039  213.928   6.2177  241.585   7.0502  146.225   2.1261  155.384   2.2686 -9.159378 3.109178 
1 1 1    3   25    8 o  199.428   1.9573  397.904   5.5068  393.713   10.552  402.478   11.517  198.337   2.6602  200.519   2.8718 -2.181290 3.914554 
1 1 1    3   25    9 o  273.640   2.5007  749.522   9.6624  735.682   18.626  764.442   20.079  271.029   3.4361  276.251   3.6341 -5.222076 5.001345 
1 1 1    3   25   10 o   15.515   2.2623   2.4838   0.4754   2.2856   0.8663   2.7249   1.0537   14.839   3.0238   16.192   3.3657 -1.352538 4.524544 
1 1 1    3   25   11 o  284.922   2.6758  813.593   10.778  843.331   21.688  784.213   21.427  290.105   3.7380  279.738   3.8299 10.36707 5.351683 
1 1 1    3   25   12 o   97.738   1.2628   95.349   1.7338   92.341   3.2195   98.860   3.7571   96.074   1.6755   99.402   1.8898 -3.327591 2.525630 
1 1 1    3   25   13 o  295.760   5.4941  878.487   32.499  878.487   32.499  ?   ?   295.760   5.4941  ?   ?       ?      ? 
1 1 1    3   25   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   25   15 o   94.791   1.3164   89.690   1.7479   87.251   3.2102   92.605   3.8369   93.384   1.7188   96.198   1.9943 -2.814079 2.632792 
1 1 1    3   25   16 o  109.999   1.5051  121.020   2.3397  125.165   4.8169  117.105   4.5496  111.828   2.1537  108.169   2.1030 3.658669 3.010171 
1 1 1    3   25   17 f  113.048   1.4925  127.862   2.3772  126.797   4.5158  129.045   5.0196  112.557   2.0060  113.540   2.2105 -0.9834366 2.985054 
1 1 1    3   25   18 f   79.569   1.2945   63.200   1.4456   61.105   2.6726   65.667   3.1488   78.141   1.7101   80.997   1.9438 -2.855728 2.588984 
1 1 1    3   25   19 o   88.226   1.3111   78.140   1.6292   84.136   3.2041   71.937   3.3147   91.684   1.7474   84.768   1.9552 6.916504 2.622196 
1 1 1    3   25   20 o   80.778   2.3427   65.391   3.7847   65.391   3.7847  ?   ?    80.778   2.3427  ?   ?       ?      ? 
1 1 1    3   25   21 o   49.463   1.2187   24.388   0.8487   26.883   1.8309   22.232   1.5821   51.809   1.7670   47.118   1.6788 4.690823 2.437372 
1 1 1    3   25   22 o   66.782   1.3074   44.678   1.2337   47.656   2.5190   41.819   2.4177   68.965   1.8263   64.600   1.8713 4.364418 2.614776 
1 1 1    3   25   23 o   60.093   1.7202   36.188   2.0675   36.188   2.0675  ?   ?    60.093   1.7202  ?   ?       ?      ? 
1 1 1    3   25   24 o   70.251   1.2785   49.225   1.2510   46.943   2.2426   52.104   2.8293   68.437   1.6384   72.065   1.9630 -3.628181 2.556920 
1 1 1    3   25   25 o   74.127   1.3637   55.068   1.4275   52.454   2.7402   57.910   2.9798   72.298   1.8951   75.955   1.9616 -3.657372 2.727482 
1 1 1    3   25   26 o   61.423   1.3103   37.947   1.1351   40.947   2.2610   34.922   2.2794   63.876   1.7698   58.970   1.9327 4.905827 2.620625 
1 1 1    3   25   27 o   47.290   1.5724   22.525   1.0347   22.696   1.8801   22.315   2.3009   47.521   1.9781   47.059   2.4447 0.4623909 3.144796 
1 1 1    3   25   28 o   12.424   3.1027   1.0027   0.6639  -0.0461   1.0291   2.9092   1.8708   8.1701   3.5067   16.677   5.1196 -8.507090 6.205398 
1 1 1    3   25   29 f   25.159   2.6715   6.9096   0.8124   7.8612   1.3332   5.4251   2.0797   27.892   2.3900   22.427   4.7785 5.464582 5.342906 
1 1 1    3   25   30 o   16.147   3.1884   2.6417   0.8312   4.5773   1.7664   0.9216   1.5698   20.581   4.4186   11.712   4.5979 8.868982 6.376854 
1 1 1    3   25   31 o   24.659   2.7729   6.9324   0.8647   3.0075   1.7203   10.899   1.7388   16.617   4.8670   32.701   2.6586 -16.08373 5.545755 
1 1 1    3   25   32 o   15.896   3.2845   2.7074   0.8015   1.8493   1.5176   3.6680   1.6988   13.567   4.6442   18.225   4.6458 -4.658362 6.569030 
1 1 1    3   25   33 o   50.605   1.5733   26.377   1.0750   28.112   1.8770   24.051   2.5160   52.732   1.7798   48.478   2.5949 4.253307 3.146632 
1 1 1    3   25   34 o   67.975   1.5964   47.284   1.5283   49.508   2.9614   44.913   3.1580   69.712   2.1240   66.239   2.3838 3.472389 3.192812 
1 1 1    3   25   35 o   10.368   3.1806  -0.7341   0.9650  -2.8969   2.0367   1.2134   1.8340   8.2667   4.0003   12.470   4.9461 -4.203339 6.361286 
1 1 1    3   25   36 o   30.539   2.3902   9.7502   1.0176   11.695   2.3409   8.2545   1.8002   33.111   3.5348   27.967   3.2184 5.143721 4.780484 
1 1 1    3   25   37 o   13.949   3.6803   1.7088   1.0263   0.1597   1.8586   3.6188   2.2917   10.673   4.6484   17.226   5.7072 -6.553524 7.360664 
1 1 1    3   25   38 o   24.983   3.0641   7.1055   1.0412   9.4280   2.2579   5.1179   1.9323   29.232   3.8620   20.733   4.7582 8.499281 6.128252 
1 1 1    3   25   39 o   15.896   3.6294   3.1031   0.9462   3.5267   1.5729   2.4637   2.3747   17.122   4.5244   14.670   5.6763 2.452640 7.258847 
1 1 1    3   25   40 o   26.384   3.0376   8.2216   1.0943   9.3266   2.1719   7.0994   2.2057   28.718   3.7814   24.050   4.7548 4.668303 6.075149 
1 1 1    3   26    0 o  210.476   2.4574  441.864   6.2814  438.187   9.5263  448.982   18.441  209.272   2.2760  211.680   4.3559 -2.408432 4.914704 
1 1 1    3   26    1 o  307.741   3.2320  966.902   12.662  1019.53   20.438  881.209   33.282  319.126   3.2022  296.356   5.6152 22.77060 6.464101 
1 1 1    3   26    2 o   94.851   1.3563   88.008   1.5789   83.611   2.3839   96.633   4.6756   91.430   1.3037   98.272   2.3789 -6.841530 2.712687 
1 1 1    3   26    3 o  116.042   1.5232  137.042   2.2466  143.776   3.6127  125.967   5.9412  119.892   1.5066  112.192   2.6478 7.699692 3.046448 
1 1 1    3   26    4 o  237.664   2.5862  563.000   7.5613  556.815   11.575  574.651   21.805  235.889   2.4535  239.439   4.5534 -3.549820 5.172326 
1 1 1    3   26    5 f   65.859   1.2252   45.622   1.0265   53.244   1.7326   34.542   2.5190   72.962   1.1873   58.756   2.1436 14.20601 2.450487 
1 1 1    3   26    6 o  164.966   1.9593  274.267   4.1232  279.696   6.5864  265.178   11.025  167.202   1.9696  162.730   3.3876 4.471695 3.918579 
1 1 1    3   26    7 o   63.837   1.2478   35.712   0.8633   29.156   1.1674   54.325   3.3147   53.993   1.0810   73.682   2.2493 -19.68945 2.495609 
1 1 1    3   26    8 o  132.297   1.5065  174.406   2.7974  165.237   5.1487  185.315   6.1256  128.510   2.0032  136.085   2.2506 -7.574539 3.013021 
1 1 1    3   26    9 o   25.790   1.3422   6.6887   0.4851   7.1885   0.9277   6.1409   1.0168   26.806   1.7305   24.774   2.0523 2.032139 2.684468 
1 1 1    3   26   10 o  128.280   1.4101  164.887   2.5528  176.830   5.0995  152.915   5.1118  132.941   1.9180  123.619   2.0676 9.321770 2.820171 
1 1 1    3   26   11 o  101.206   1.3295  102.476   1.9010  109.664   3.8707   95.539   3.7355  104.694   1.8486   97.717   1.9114 6.976486 2.659088 
1 1 1    3   26   12 o   77.362   1.7841   59.145   1.7927   56.774   2.8631   63.117   4.7954   75.329   1.9004   79.395   3.0199 -4.066254 3.568133 
1 1 1    3   26   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   26   14 o  243.085   2.4556  592.292   8.4372  600.158   16.650  584.211   17.105  244.732   3.4017  241.438   3.5423 3.293991 4.911172 
1 1 1    3   26   15 o  143.215   1.7214  204.909   3.4740  196.841   6.5526  214.014   7.3943  140.227   2.3364  146.203   2.5288 -5.975861 3.442889 
1 1 1    3   26   16 o  128.443   1.7222  165.287   3.1231  168.892   6.0979  161.501   6.4020  129.885   2.3474  127.000   2.5205 2.884857 3.444310 
1 1 1    3   26   17 o   48.297   1.2076   23.202   0.8189   21.338   1.5022   25.436   1.8002   46.178   1.6265   50.415   1.7854 -4.236412 2.415195 
1 1 1    3   26   18 o   21.112   2.5503   4.5295   0.7187   2.4975   1.2718   7.1700   1.6527   15.484   4.0578   26.740   3.0903 -11.25603 5.100556 
1 1 1    3   26   19 o   69.011   1.7450   47.677   2.4084   47.677   2.4084  ?   ?    69.011   1.7450  ?   ?       ?      ? 
1 1 1    3   26   20 o  130.368   1.6854  170.357   3.1043  182.117   6.3467  159.099   6.0764  134.775   2.3546  125.962   2.4120 8.813072 3.370733 
1 1 1    3   26   21 o   62.585   1.2471   39.240   1.0921   39.294   2.0152   39.177   2.3839   62.640   1.6086   62.529   1.9062 0.1110497 2.494215 
1 1 1    3   26   22 o   43.218   1.4601   19.084   0.8602   21.393   1.5606   16.248   1.9169   46.207   1.6887   40.229   2.3825 5.978081 2.920280 
1 1 1    3   26   23 o   66.440   1.3028   44.280   1.2025   44.440   2.1719   44.083   2.6941   66.593   1.6307   66.287   2.0322 0.3058624 2.605566 
1 1 1    3   26   24 o   17.405   2.8406   3.1474   0.7231   4.5435   1.4776   1.8094   1.4162   21.197   3.4854   13.614   4.4864 7.583584 5.681246 
1 1 1    3   26   25 o   52.196   1.3606   27.467   0.9958   29.089   1.8954   25.673   2.0982   53.843   1.7601   50.550   2.0754 3.293484 2.721254 
1 1 1    3   26   26 o   10.331   3.1254  -0.1058   0.8183  -0.6359   1.5483   0.4884   1.7357   9.1768   4.1033   11.485   4.7155 -2.308519 6.250827 
1 1 1    3   26   27 o  116.769   1.5726  136.917   2.5905  149.130   5.4774  125.958   4.9152  121.687   2.2506  111.852   2.1972 9.834251 3.145291 
1 1 1    3   26   28 o   15.254   3.3162   1.8332   0.8967  -0.2796   1.5575   4.7002   2.1135   9.6738   4.2339   20.835   5.1052 -11.16116 6.632402 
1 1 1    3   26   29 o   27.480   2.3658   7.5235   0.8708   6.7123   1.4223   8.8043   2.2456   25.713   2.7658   29.247   3.8391 -3.533257 4.731642 
1 1 1    3   26   30 o   16.870   3.1869   3.0996   0.8273   4.3254   1.5053   1.6036   1.8371   20.132   3.8769   13.608   5.0591 6.523459 6.373778 
1 1 1    3   26   31 o   49.126   1.7196   24.644   1.1857   26.499   2.2856   22.644   2.4637   51.119   2.2356   47.134   2.6136 3.984596 3.439239 
1 1 1    3   26   32 o   29.928   2.3742   9.5201   0.9577   11.081   1.7449   7.6216   2.1228   32.916   2.6505   26.940   3.9397 5.976011 4.748314 
1 1 1    3   26   33 o   30.028   2.0536   9.3606   0.8631   10.654   1.7019   8.0302   1.7510   32.225   2.6406   27.830   3.1459 4.394674 4.107254 
1 1 1    3   26   34 o   34.750   1.9053   12.357   0.9232   15.848   2.0398   9.4710   1.6865   39.235   2.5995   30.266   2.7862 8.969139 3.810545 
1 1 1    3   26   35 o   34.507   2.1354   12.313   1.0198   11.517   1.7910   13.366   2.3685   33.373   2.6832   35.641   3.3227 -2.268185 4.270840 
1 1 1    3   26   36 o   12.596   3.1963   0.9070   0.9013   2.7310   1.4223  -2.2487   2.4607   15.427   4.3958   9.7651   4.6413 5.662122 6.392577 
1 1 1    3   26   37 f   18.478   3.4795   4.1329   0.9271   3.6710   2.0920   4.5005   1.6650   17.258   5.4373   19.698   4.3431 -2.439579 6.958972 
1 1 1    3   26   38 o   19.454   3.6921   4.6797   1.1148   2.5467   2.1934   6.8843   2.2671   14.906   5.5308   24.002   4.8924 -9.095832 7.384103 
1 1 1    3   26   39 f   14.719   3.3953   2.0539   1.0529   4.3100   1.7388  -1.4100   2.6696   18.860   4.6361   10.577   4.9617 8.283236 6.790594 
1 1 1    3   27    0 o  123.449   1.6490  156.984   2.5833  170.468   4.2056  135.512   6.6970  130.544   1.6108  116.354   2.8778 14.19025 3.297977 
1 1 1    3   27    1 o   59.840   1.3756   34.142   0.8995   31.804   1.2534   40.083   3.1857   56.391   1.1113   63.288   2.5168 -6.896698 2.751236 
1 1 1    3   27    2 o  177.295   2.1063  318.324   4.7480  328.814   7.5940  300.822   12.669  181.285   2.0945  173.305   3.6551 7.980087 4.212665 
1 1 1    3   27    3 o  221.246   2.4979  488.320   7.0039  483.133   11.007  497.396   19.258  219.720   2.5048  222.773   4.3224 -3.052856 4.995726 
1 1 1    3   27    4 f  226.292   2.6003  501.284   7.1159  477.259   10.629  549.946   21.529  218.382   2.4336  234.202   4.5962 -15.81969 5.200676 
1 1 1    3   27    5 o  164.549   2.0858  265.130   4.1346  253.096   6.1624  289.668   12.564  159.051   1.9372  170.047   3.6944 -10.99554 4.171522 
1 1 1    3   27    6 o  144.932   1.7919  211.752   3.4325  217.568   5.7201  203.025   8.5832  147.465   1.9395  142.400   3.0137 5.064423 3.583878 
1 1 1    3   27    7 f   81.718   1.4460   68.129   1.4980   71.906   2.4084   61.913   3.9629   84.786   1.4203   78.650   2.5193 6.135628 2.892098 
1 1 1    3   27    8 o  202.732   2.9677   0.0000   0.0000  ?   ?   411.534   12.033  ?   ?   202.732   2.9677      ?      ? 
1 1 1    3   27    9 o  208.184   2.1255  432.683   6.2260  412.056   11.615  456.511   13.418  202.866   2.8628  213.502   3.1425 -10.63586 4.250958 
1 1 1    3   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   27   11 o  149.355   1.9066  223.421   4.0226  237.358   8.0978  209.664   7.9933  153.989   2.6293  144.720   2.7617 9.269272 3.813153 
1 1 1    3   27   12 o  171.216   3.4727  293.698   11.892  293.698   11.892  ?   ?   171.216   3.4727  ?   ?       ?      ? 
1 1 1    3   27   13 o  142.771   1.6772  204.304   3.3718  209.280   6.4573  198.866   7.0564  144.601   2.2328  140.941   2.5033 3.659714 3.354397 
1 1 1    3   27   14 o   87.385   1.4073   75.399   1.7176   93.383   3.8861   61.154   3.0781   96.598   2.0115   78.172   1.9688 18.42514 2.814655 
1 1 1    3   27   15 o   25.805   1.6052   6.6509   0.5796   5.2593   1.0875   8.2391   1.2411   22.920   2.3724   28.690   2.1629 -5.770218 3.210346 
1 1 1    3   27   16 f  181.633   2.2847  330.839   5.8656  322.664   11.827  338.881   11.637  179.397   3.2964  183.868   3.1644 -4.471558 4.569420 
1 1 1    3   27   17 o   42.148   1.3642   17.496   0.8006   14.792   1.4100   21.049   1.8524   38.442   1.8340   45.853   2.0199 -7.411549 2.728308 
1 1 1    3   27   18 o  169.590   2.7896  288.362   9.4618  288.362   9.4618  ?   ?   169.590   2.7896  ?   ?       ?      ? 
1 1 1    3   27   19 o   60.857   1.1963   36.713   1.0188   45.235   2.2641   29.740   1.8524   67.214   1.6842   54.499   1.6995 12.71523 2.392667 
1 1 1    3   27   20 f   86.225   1.3441   74.489   1.6387   74.560   3.2410   74.416   3.3147   86.269   1.8784   86.181   1.9231 0.8740234E-01 2.688254 
1 1 1    3   27   21 o   10.142   2.6149   0.8201   0.4652   0.6420   0.7680   1.0936   1.1796   8.9436   3.2796   11.341   4.0738 -2.397083 5.229865 
1 1 1    3   27   22 o   25.845   2.1528   6.6936   0.7705   4.7862   1.4100   8.9917   1.6988   21.793   3.2351   29.897   2.8411 -8.103960 4.305571 
1 1 1    3   27   23 o   28.431   1.7406   8.3838   0.6681   10.242   1.2503   6.2515   1.4346   31.949   1.9567   24.912   2.8793 7.037077 3.481270 
1 1 1    3   27   24 o   69.535   1.3201   48.099   1.2796   44.326   2.2825   52.912   2.9123   66.478   1.7167   72.592   2.0059 -6.114250 2.640218 
1 1 1    3   27   25 f   41.530   1.3989   17.148   0.8134   20.936   1.8094   14.054   1.4776   45.653   1.9817   37.406   1.9751 8.247295 2.797895 
1 1 1    3   27   26 o   10.356   2.9630   0.4824   0.6723   0.2765   1.2902   0.7066   1.4039   9.7555   4.0424   10.957   4.3333 -1.201537 5.926095 
1 1 1    3   27   27 o   54.363   1.4483   30.016   1.0910   32.486   2.0183   27.110   2.3747   56.862   1.7747   51.864   2.2893 4.998657 2.896663 
1 1 1    3   27   28 f   23.348   2.9688   6.2633   0.8461   7.8858   1.4070   3.8154   2.1228   27.919   2.5198   18.778   5.3764 9.140770 5.937617 
1 1 1    3   27   29 o   47.269   1.7085   22.469   1.1324   20.407   2.0613   24.981   2.5129   44.911   2.2949   49.627   2.5318 -4.716343 3.417082 
1 1 1    3   27   30 o   11.791   3.1900   0.7479   0.8160   1.8616   1.4193  -0.7588   1.9200   13.521   4.4913   10.060   4.5312 3.460543 6.379946 
1 1 1    3   27   31 o   38.883   1.6692   15.265   0.8500   14.905   1.3793   15.842   2.2149   38.424   1.7949   39.342   2.8150 -0.9179459 3.338495 
1 1 1    3   27   32 o   20.874   2.8614   4.6982   0.7863   4.7862   1.3302   4.5711   1.9231   21.528   3.0894   20.220   4.8173 1.308470 5.722822 
1 1 1    3   27   33 o   28.263   3.0246   9.2419   1.0688   12.819   2.0244   5.2408   2.2641   35.219   2.8741   21.307   5.3228 13.91157 6.049208 
1 1 1    3   27   34 f   45.056   1.9492   20.758   1.2246   18.125   2.1719   24.161   2.8078   41.914   2.5909   48.198   2.9128 -6.283985 3.898339 
1 1 1    3   27   35 o   19.338   2.8750   4.3002   0.8548   7.4711   1.7050   1.1121   1.7142   26.650   3.1988   12.026   4.7780 14.62448 5.749934 
1 1 1    3   27   36 o   30.843   2.0026   9.9737   0.8731   10.402   1.7633   9.5539   1.7295   31.516   2.7975   30.170   2.8663 1.345617 4.005248 
1 1 1    3   27   37 o   22.864   3.5419   6.2786   1.0784   6.0242   1.8340   6.6417   2.6173   22.919   4.1539   22.809   5.7382 0.1094837 7.083883 
1 1 1    3   27   38 o   20.481   3.4899   5.2550   1.0351   6.3529   1.8033   3.7755   2.4299   23.912   3.7706   17.049   5.8735 6.862404 6.979707 
1 1 1    3   27   39 o   10.656   3.1415  -0.1658   0.9208  -2.5590   1.9200   2.0398   1.7695   7.9240   3.8469   13.388   4.9676 -5.463954 6.282928 
1 1 1    3   28    0 o  282.023   3.1677  793.361   10.702  785.061   16.057  809.948   32.090  280.040   2.8670  284.007   5.6495 -3.966888 6.335358 
1 1 1    3   28    1 o  225.614   2.5820  514.682   7.2441  526.630   11.317  493.434   20.128  229.393   2.4668  221.835   4.5366 7.557693 5.163927 
1 1 1    3   28    2 o  119.090   1.7779  147.388   2.5726  160.303   4.0366  124.692   7.0932  126.590   1.5944  111.591   3.1782 14.99841 3.555721 
1 1 1    3   28    3 o  219.414   2.5108  481.380   6.8138  479.330   10.500  485.170   19.409  218.851   2.3989  219.977   4.4116 -1.125992 5.021625 
1 1 1    3   28    4 f  249.124   2.7212  622.767   8.6005  625.167   13.594  618.633   23.415  249.906   2.7197  248.342   4.7142 1.563309 5.442498 
1 1 1    3   28    5 o   40.223   1.4199   15.297   0.6487   13.904   0.9185   18.647   2.2088   37.284   1.2318   43.162   2.5587 -5.878262 2.839756 
1 1 1    3   28    6 o  123.745   1.6730  153.914   2.6354  155.787   4.1902  150.740   7.1025  124.789   1.6789  122.701   2.8942 2.088219 3.345935 
1 1 1    3   28    7 o   82.742   1.4672   69.355   1.4924   71.359   2.3132   65.710   4.2056   84.463   1.3694   81.021   2.5954 3.442001 2.934471 
1 1 1    3   28    8 o   81.371   1.7329   66.241   2.8201   66.241   2.8201  ?   ?    81.371   1.7329  ?   ?       ?      ? 
1 1 1    3   28    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   28   10 o   10.825   4.4624   0.3318   1.5606   0.3318   1.5606  ?   ?    10.825   4.4624  ?   ?       ?      ? 
1 1 1    3   28   11 o  111.761   1.5323  124.976   2.4175  124.281   4.6633  125.725   5.0196  111.442   2.0923  112.081   2.2393 -0.6396713 3.064631 
1 1 1    3   28   12 o  110.436   1.4864  122.179   2.3155  125.236   4.4882  118.920   4.7831  111.868   2.0060  109.003   2.1940 2.865196 2.972849 
1 1 1    3   28   13 o  127.016   1.7101  161.881   3.0505  167.381   5.7846  155.744   6.4543  129.314   2.2366  124.718   2.5876 4.596230 3.420230 
1 1 1    3   28   14 o  131.073   1.8161  172.344   3.3579  183.106   6.6324  161.307   6.8014  135.233   2.4522  126.913   2.6795 8.319977 3.632267 
1 1 1    3   28   15 o  200.869   3.5695   0.0000   0.0000  ?   ?   404.702   14.340  ?   ?   200.869   3.5695      ?      ? 
1 1 1    3   28   16 o  113.158   1.5513  127.404   2.4457  120.352   4.3776  136.332   5.5419  109.645   1.9963  116.671   2.3750 -7.025948 3.102544 
1 1 1    3   28   17 o   58.997   1.6716   34.880   1.3794   34.981   2.5436   34.760   3.0136   59.100   2.1520   58.894   2.5585 0.2055016 3.343178 
1 1 1    3   28   18 o   93.715   1.3846   87.562   1.8043   84.231   3.2256   91.791   4.0950   91.716   1.7585   95.713   2.1392 -3.996933 2.769176 
1 1 1    3   28   19 o   53.584   1.2675   28.456   0.9494   25.279   1.7019   32.465   2.1473   50.242   1.6937   56.926   1.8861 -6.684380 2.534916 
1 1 1    3   28   20 o   56.403   1.3059   31.995   1.0360   35.783   2.0705   28.201   2.0736   59.763   1.7323   53.042   1.9547 6.721199 2.611800 
1 1 1    3   28   21 o   65.576   1.2911   43.209   1.1924   45.530   2.3163   40.747   2.4576   67.404   1.7182   63.748   1.9276 3.656242 2.582213 
1 1 1    3   28   22 o   68.162   1.2810   46.361   1.1891   45.174   2.0367   48.028   2.8570   67.146   1.5166   69.178   2.0649 -2.031555 2.562054 
1 1 1    3   28   23 o   56.377   1.2262   31.943   0.9733   33.304   1.8770   30.477   2.0214   57.636   1.6283   55.117   1.8337 2.518547 2.452319 
1 1 1    3   28   24 f   29.132   1.9001   8.5561   0.7391   8.5586   1.2380   8.5524   1.8340   29.181   2.1213   29.082   3.1531 0.9898376E-01 3.800225 
1 1 1    3   28   25 f   24.714   2.3007   6.6558   0.6904   7.9749   1.1704   4.7585   1.6835   28.167   2.0777   21.260   4.1057 6.906637 4.601447 
1 1 1    3   28   26 o   39.464   1.8709   15.986   1.0181   18.466   1.9261   13.207   2.1596   42.817   2.2493   36.111   2.9903 6.706516 3.741763 
1 1 1    3   28   27 o   64.149   1.4517   41.514   1.3123   46.175   2.6573   36.965   2.5928   67.733   1.9616   60.565   2.1405 7.167332 2.903350 
1 1 1    3   28   28 o   9.4224   2.7816  -0.1266   0.6489  -1.0875   1.1827   1.0414   1.4377   7.1660   3.3478   11.679   4.4431 -4.512790 5.563209 
1 1 1    3   28   29 o   18.308   2.9747   3.6513   0.7610   2.8047   1.5421   4.4759   1.5022   16.114   4.5726   20.503   3.8060 -4.388407 5.949347 
1 1 1    3   28   30 o   13.114   3.5710   1.1849   0.9082   1.8278   1.3548  -0.1229   2.7556   13.347   4.3881   12.882   5.6349 0.4643583 7.141944 
1 1 1    3   28   31 o   24.284   2.9624   6.4818   0.9561   10.267   2.0675   3.2256   1.7787   31.501   3.2815   17.066   4.9330 14.43564 5.924778 
1 1 1    3   28   32 o   15.407   3.2379   2.5463   0.7961   3.6803   1.6220   1.4531   1.5636   18.182   4.4830   12.632   4.6732 5.550384 6.475764 
1 1 1    3   28   33 o   30.602   2.1797   9.9010   0.9151   11.185   1.6957   8.3958   1.9876   32.976   2.5712   28.228   3.5205 4.747448 4.359486 
1 1 1    3   28   34 o   39.059   1.8797   15.777   1.0367   17.007   2.0982   14.577   2.0490   40.599   2.5840   37.520   2.7306 3.079544 3.759433 
1 1 1    3   28   35 o   21.020   3.4913   5.1470   0.9840   5.0196   1.6466   5.3361   2.4453   21.181   4.0322   20.858   5.7008 0.3222523 6.982686 
1 1 1    3   28   36 o   16.637   4.0362   3.3435   1.1476   3.5727   2.0951   3.0659   2.5375   17.116   5.4469   16.158   5.9578 0.9574699 8.072421 
1 1 1    3   28   37 o   16.388   3.5195   3.0578   0.9128   1.5882   1.5944   5.0258   2.1350   12.545   4.7033   20.232   5.2370 -7.686664 7.038981 
1 1 1    3   28   38 o   17.402   3.2926   3.7363   0.8621   4.6817   1.5729   2.5897   1.9077   20.110   4.0530   14.695   5.1903 5.414710 6.585262 
1 1 1    3   29    0 o  146.821   1.8847  212.699   3.3881  205.888   5.1333  225.921   9.9656  143.455   1.7892  150.188   3.3177 -6.732712 3.769384 
1 1 1    3   29    1 o  199.434   2.2086  403.053   5.6436  417.451   9.1054  379.582   14.844  204.243   2.2291  194.624   3.8135 9.618515 4.417161 
1 1 1    3   29    2 o  129.533   1.6056  169.198   2.6739  173.119   4.3100  162.788   7.0441  131.549   1.6382  127.518   2.7620 4.031563 3.211280 
1 1 1    3   29    3 o   57.142   1.4072   33.272   1.0523   35.475   1.7572   29.983   2.6235   59.552   1.4753   54.733   2.3966 4.818478 2.814320 
1 1 1    3   29    4 o  159.327   1.9603  259.400   3.9758  275.033   6.4297  234.071   10.417  165.794   1.9391  152.860   3.4074 12.93391 3.920504 
1 1 1    3   29    5 o  174.811   2.1555  307.226   4.6688  310.155   7.2376  301.904   13.154  176.056   2.0555  173.566   3.7894 2.490479 4.311013 
1 1 1    3   29    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   29    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   29    8 o   69.383   2.1388   45.094   1.5819   41.125   2.1658   55.849   5.8675   64.116   1.6889   74.650   3.9300 -10.53474 4.277545 
1 1 1    3   29    9 o  172.597   3.4209  298.435   11.809  298.435   11.809  ?   ?   172.597   3.4209  ?   ?       ?      ? 
1 1 1    3   29   10 o  219.373   2.3096  482.591   7.1484  494.905   13.885  469.524   14.733  222.278   3.1234  216.469   3.4031 5.808670 4.619193 
1 1 1    3   29   11 o  112.231   1.4520  126.515   2.2929  138.974   4.5343  113.768   4.6387  117.847   1.9238  106.616   2.1754 11.23135 2.904055 
1 1 1    3   29   12 o   87.649   1.3746   77.162   1.6948   83.392   3.3116   70.631   3.4714   91.290   1.8138   84.008   2.0661 7.282631 2.749279 
1 1 1    3   29   13 o   53.664   1.1909   28.596   0.8845   27.055   1.5544   30.631   2.0521   52.002   1.4946   55.325   1.8546 -3.322914 2.381849 
1 1 1    3   29   14 o  105.040   1.5142  110.162   2.2418  124.379   4.7309   97.358   4.2609  111.465   2.1221   98.615   2.1604 12.85030 3.028299 
1 1 1    3   29   15 o   32.542   1.5202   10.762   0.6562   11.419   1.1121   9.8181   1.6005   33.779   1.6461   31.306   2.5563 2.473228 3.040423 
1 1 1    3   29   16 o  170.941   2.8538  292.976   9.7567  292.976   9.7567  ?   ?   170.941   2.8538  ?   ?       ?      ? 
1 1 1    3   29   17 o   95.693   1.6080   89.720   2.0754   80.686   3.4283  103.578   5.2593   89.756   1.9098  101.630   2.5875 -11.87371 3.215943 
1 1 1    3   29   18 o   82.211   1.3855   67.630   1.6087   70.742   3.3515   64.758   3.0935   84.025   1.9944   80.398   1.9239 3.626892 2.771080 
1 1 1    3   29   19 o   27.177   1.5267   7.3482   0.5813   8.1684   1.2964   6.6816   1.0537   28.537   2.2714   25.817   2.0407 2.720053 3.053454 
1 1 1    3   29   20 o   70.590   1.3452   50.097   1.3376   54.233   2.6419   45.856   2.7095   73.559   1.7958   67.621   2.0035 5.938370 2.690483 
1 1 1    3   29   21 o   70.163   1.2740   48.968   1.2519   44.581   2.2671   54.377   2.7955   66.692   1.6997   73.635   1.8982 -6.943047 2.548005 
1 1 1    3   29   22 o   37.215   1.5311   13.935   0.7960   17.280   1.6742   10.903   1.5176   41.491   2.0176   32.939   2.3036 8.552937 3.062243 
1 1 1    3   29   23 o   31.571   1.6391   10.239   0.7098   12.343   1.3609   7.9442   1.4838   35.062   1.9407   28.080   2.6420 6.981901 3.278218 
1 1 1    3   29   24 o   35.741   1.9248   13.093   0.9296   14.233   1.6374   11.597   2.1504   37.624   2.1760   33.858   3.1756 3.765404 3.849563 
1 1 1    3   29   25 o   43.086   1.3960   18.815   0.8348   20.214   1.5452   17.172   1.8155   44.869   1.7219   41.304   2.1978 3.565208 2.792005 
1 1 1    3   29   26 o   47.792   1.5765   22.890   1.0516   21.698   1.8954   24.376   2.3624   46.431   2.0411   49.153   2.4031 -2.722057 3.152911 
1 1 1    3   29   27 o   68.457   1.5398   47.167   1.4873   50.617   3.1396   44.062   2.8262   70.819   2.2166   66.095   2.1380 4.723923 3.079673 
1 1 1    3   29   28 o   40.323   1.6270   16.364   0.9161   15.492   1.6527   17.449   2.0552   39.163   2.1101   41.484   2.4771 -2.321449 3.253971 
1 1 1    3   29   29 o   44.782   1.6990   20.353   1.0207   20.278   1.7203   20.463   2.5098   44.806   1.9197   44.757   2.8038 0.4893112E-01 3.398040 
1 1 1    3   29   30 o   15.815   3.3506   1.6281   1.1424   5.0104   1.8862  -3.5666   2.8969   21.370   4.5490   10.260   4.9206 11.11013 6.701161 
1 1 1    3   29   31 o   45.998   1.9609   21.612   1.2515   20.801   2.2272   22.653   2.8570   45.140   2.4670   46.856   3.0487 -1.715771 3.921807 
1 1 1    3   29   32 o   10.283   3.3767  -1.4788   1.1328  -0.5990   1.8309  -2.9061   2.9706   9.8522   4.4318   10.715   5.0959 -0.8624640 6.753497 
1 1 1    3   29   33 o   35.718   2.3134   13.517   1.0918   14.051   1.8371   12.733   2.6911   36.956   2.4855   34.479   3.9024 2.476665 4.626723 
1 1 1    3   29   34 o   19.730   3.2992   4.7341   0.8656   5.7876   1.2933   2.6020   2.6173   23.623   2.7374   15.837   6.0037 7.786175 6.598349 
1 1 1    3   29   35 o   18.434   3.2633   3.8612   1.0210   0.9124   2.1135   6.6171   1.9753   12.305   5.1410   24.563   4.0208 -12.25788 6.526623 
1 1 1    3   29   36 f   21.221   3.3660   5.3748   0.9835   5.1763   1.8862   5.5910   2.0552   20.887   4.6373   21.554   4.8802 -0.6670685 6.732083 
1 1 1    3   29   37 o   15.549   3.7906   2.9051   1.0452   3.5512   1.8340   2.0490   2.4299   16.967   5.0412   14.130   5.6624 2.837040 7.581273 
1 1 1    3   29   38 o   11.794   3.5217   0.6394   1.0568   1.6497   1.7572  -0.8847   2.6511   12.641   4.8846   10.947   5.0745 1.694075 7.043454 
1 1 1    3   30    0 o  104.357   1.4440  111.571   2.0144  124.155   3.5236   94.774   4.7032  111.404   1.5814   97.309   2.4166 14.09448 2.888097 
1 1 1    3   30    1 o  138.653   1.7902  195.680   3.1306  204.669   4.9920  180.563   8.3958  143.030   1.7451  134.275   3.1263 8.754456 3.580396 
1 1 1    3   30    2 o   91.412   2.2718   83.626   4.1533   83.626   4.1533  ?   ?    91.412   2.2718  ?   ?       ?      ? 
1 1 1    3   30    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   30    5 o  174.075   2.4766  310.885   5.2002  327.119   8.0087  280.827   14.829  180.802   2.2148  167.348   4.4305 13.45392 4.953192 
1 1 1    3   30    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   30    7 o  106.343   2.7053  113.215   5.7539  113.215   5.7539  ?   ?   106.343   2.7053  ?   ?       ?      ? 
1 1 1    3   30    8 o  226.226   2.8177  501.092   7.4397  479.588   10.856  547.915   23.639  218.881   2.4800  233.571   5.0604 -14.68948 5.635384 
1 1 1    3   30    9 o  184.050   2.4161  348.813   5.5457  373.779   8.8381  306.760   14.887  193.242   2.2868  174.859   4.2568 18.38339 4.832199 
1 1 1    3   30   10 o  184.926   2.0189  342.685   5.2725  348.918   10.303  336.153   10.798  186.659   2.7600  183.194   2.9472 3.464508 4.037730 
1 1 1    3   30   11 o   74.697   1.1925   55.994   1.2512   58.604   2.3869   53.118   2.6296   76.535   1.5594   72.859   1.8046 3.676605 2.385012 
1 1 1    3   30   12 o  203.096   2.1282  413.496   6.1025  419.893   11.879  406.739   12.549  204.726   2.9013  201.466   3.1145 3.260300 4.256449 
1 1 1    3   30   13 o  116.967   1.5255  137.169   2.5162  142.252   4.8937  131.789   5.1794  119.207   2.0526  114.727   2.2573 4.480324 3.050970 
1 1 1    3   30   14 o   51.043   1.2092   26.200   0.8622   27.590   1.6128   24.604   1.8524   52.508   1.5358   49.578   1.8682 2.930691 2.418405 
1 1 1    3   30   15 o   97.887   1.6325   95.149   2.2374   85.746   4.0427  106.804   5.0104   92.527   2.1846  103.247   2.4264 -10.72001 3.265000 
1 1 1    3   30   16 o   46.656   1.3202   21.784   1.2319   21.784   1.2319  ?   ?    46.656   1.3202  ?   ?       ?      ? 
1 1 1    3   30   17 o   72.773   1.3445   53.590   1.3635   60.678   2.6266   45.939   2.8355   77.841   1.6871   67.704   2.0940 10.13680 2.689097 
1 1 1    3   30   18 o  128.609   1.6556  165.997   3.0074  168.668   5.8798  163.200   6.1563  129.682   2.2670  127.537   2.4135 2.144394 3.311262 
1 1 1    3   30   19 o   47.619   1.2450   21.920   0.7998   18.334   1.3056   27.590   2.0644   42.783   1.5258   52.455   1.9678 -9.671703 2.490049 
1 1 1    3   30   20 o   75.327   1.2558   56.877   1.3334   56.829   2.5467   56.930   2.7986   75.302   1.6910   75.352   1.8570 -0.4998016E-01 2.511569 
1 1 1    3   30   21 o   71.237   1.2964   50.979   1.3025   53.189   2.5436   48.660   2.6696   72.831   1.7462   69.642   1.9166 3.188568 2.592841 
1 1 1    3   30   22 o   33.298   1.6716   11.158   0.7861   10.881   1.6036   11.425   1.5421   32.886   2.4381   33.710   2.2874 -0.8239517 3.343116 
1 1 1    3   30   23 o   11.020   3.0020   0.8178   0.6438   0.5806   1.1182   1.1397   1.5176   9.8549   3.8768   12.184   4.5845 -2.329387 6.003993 
1 1 1    3   30   24 o   25.515   2.4906   6.6453   0.8713   6.8444   1.5421   6.3867   2.0029   26.015   2.9639   25.015   4.0034 0.9999046 4.981188 
1 1 1    3   30   25 o   32.760   1.7138   10.980   0.7760   12.512   1.4653   9.2559   1.6497   35.261   2.0779   30.258   2.7260 5.002287 3.427589 
1 1 1    3   30   26 o   33.646   1.9586   11.579   0.8435   11.898   1.3578   11.056   2.2272   34.374   1.9750   32.918   3.3829 1.456318 3.917273 
1 1 1    3   30   27 o   14.611   3.8199   1.8447   0.9868   1.7725   1.5729   1.9661   2.6481   13.586   4.7211   15.637   6.0063 -2.050687 7.639707 
1 1 1    3   30   28 o   29.179   2.4382   8.7593   0.9985   8.6938   1.8616   8.8351   2.1535   29.120   3.1965   29.238   3.6827 -0.1180325 4.876476 
1 1 1    3   30   29 o   29.398   2.4500   8.7086   0.9612   7.7937   1.5636   10.168   2.4945   27.606   2.8321   31.190   3.9988 -3.584602 4.900091 
1 1 1    3   30   30 o   45.139   1.8197   20.320   1.1316   17.037   1.9292   24.978   2.7371   40.910   2.3579   49.368   2.7722 -8.458157 3.639348 
1 1 1    3   30   31 o   41.380   1.8974   17.735   1.0944   20.966   2.1780   14.472   2.1995   45.309   2.4036   37.451   2.9366 7.857574 3.794816 
1 1 1    3   30   32 o   23.000   2.9155   5.7832   0.9216   6.6478   1.8493   4.9244   1.8371   25.056   3.6905   20.943   4.5146 4.112257 5.831038 
1 1 1    3   30   33 o   24.163   2.6436   6.3178   0.8763   5.5572   1.7603   7.0717   1.7449   22.424   4.0754   25.901   3.3684 -3.477104 5.287190 
1 1 1    3   30   34 o   10.889   3.5014  -0.2926   0.9764   0.1751   1.3763  -1.4346   3.3608   9.4896   4.0635   12.289   5.7032 -2.799671 7.002805 
1 1 1    3   30   35 o   9.2011   3.1346  -2.8178   1.1825  -1.6282   1.9384  -4.6787   3.0321   8.8760   4.1792   9.5263   4.6729 -0.6502666 6.269135 
1 1 1    3   30   36 o   26.573   3.3282   8.3136   1.1884   9.4249   2.2211   7.0349   2.5559   29.294   3.7910   23.852   5.4713 5.442387 6.656335 
1 1 1    3   30   37 o   36.528   2.3121   14.820   1.1347   17.467   2.0859   11.661   2.4883   40.751   2.5593   32.304   3.8514 8.446243 4.624182 
1 1 1    3   30   38 o   27.505   2.8714   8.7043   1.1157   8.4849   2.2610   8.9180   2.2026   27.057   4.1782   27.952   3.9400 -0.8952446 5.742851 
1 1 1    3   31    0 o   81.207   1.9803   66.579   1.8175   67.504   2.6450   64.549   5.8091   82.146   1.6099   80.268   3.6186 1.877831 3.960572 
1 1 1    3   31    1 o   82.868   2.3281   68.724   3.8584   68.724   3.8584  ?   ?    82.868   2.3281  ?   ?       ?      ? 
1 1 1    3   31    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   31    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   31    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   31    5 o  143.102   1.9190  208.540   3.4575  218.164   5.5050  192.289   9.2959  147.662   1.8641  138.541   3.3549 9.120926 3.837992 
1 1 1    3   31    6 o   91.921   1.5736   83.258   1.7096   80.787   2.5252   88.437   5.2931   89.866   1.4050   93.976   2.8162 -4.109734 3.147177 
1 1 1    3   31    7 o   71.645   1.5369   53.175   1.3135   57.044   2.0214   45.997   3.7509   75.515   1.3384   67.774   2.7672 7.741234 3.073892 
1 1 1    3   31    8 o   80.243   1.5641   67.082   1.4869   72.631   2.2856   56.752   4.2547   85.210   1.3411   75.277   2.8260 9.932182 3.128115 
1 1 1    3   31    9 o  199.609   2.4755  401.323   6.1371  406.081   9.5416  392.746   17.200  201.404   2.3688  197.814   4.3475 3.590210 4.950978 
1 1 1    3   31   10 o  147.059   2.1073  217.108   3.7024  218.017   5.5695  215.307   11.044  147.600   1.8867  146.518   3.7688 1.081146 4.214635 
1 1 1    3   31   11 o  128.775   1.5415  166.011   2.8020  166.017   5.4129  166.005   5.8091  128.782   2.1016  128.768   2.2557 0.1467896E-01 3.082950 
1 1 1    3   31   12 o   65.047   1.2475   42.667   1.1295   45.948   2.1105   38.888   2.4299   67.764   1.5572   62.330   1.9493 5.433651 2.494910 
1 1 1    3   31   13 o   25.844   1.9150   6.7107   0.6845   6.8413   1.2288   6.5464   1.5452   26.135   2.3509   25.552   3.0236 0.5828705 3.830015 
1 1 1    3   31   14 o  196.075   2.2975  385.681   6.3687  397.477   13.001  374.354   12.485  199.009   3.2664  193.141   3.2320 5.868057 4.595098 
1 1 1    3   31   15 o   58.401   1.2014   34.155   0.9903   37.454   2.0244   30.996   1.9384   61.164   1.6549   55.638   1.7420 5.525322 2.402790 
1 1 1    3   31   16 o   47.193   1.2608   22.272   0.8120   22.082   1.4039   22.533   1.9261   46.965   1.4946   47.420   2.0309 -0.4554596 2.521626 
1 1 1    3   31   17 o   63.829   1.3429   40.857   1.2064   41.417   2.2948   40.237   2.5436   64.298   1.7845   63.360   2.0073 0.9374809 2.685809 
1 1 1    3   31   18 o   71.742   1.2232   51.505   1.2394   55.287   2.5743   47.994   2.3900   74.278   1.7329   69.206   1.7267 5.071671 2.446352 
1 1 1    3   31   19 o   32.214   1.6904   11.205   0.6582   13.283   1.0721   7.9012   1.7050   36.416   1.4720   28.011   3.0434 8.405581 3.380706 
1 1 1    3   31   20 o   47.588   1.3618   22.587   0.9011   21.504   1.6067   23.971   2.0521   46.311   1.7346   48.865   2.0998 -2.554138 2.723583 
1 1 1    3   31   21 o   89.236   1.3248   79.442   1.6544   74.505   3.0013   85.506   3.6864   86.186   1.7412   92.286   1.9973 -6.099968 2.649680 
1 1 1    3   31   22 o   79.000   1.3787   62.763   1.5366   65.114   2.9983   60.291   3.1519   80.535   1.8615   77.465   2.0344 3.069550 2.757495 
1 1 1    3   31   23 o   34.599   1.8161   11.706   0.8413   10.248   1.3670   14.039   2.1873   31.924   2.1411   37.274   2.9340 -5.350218 3.632178 
1 1 1    3   31   24 o   56.670   1.4295   32.502   1.1083   33.721   1.9569   30.910   2.5559   57.952   1.6883   55.387   2.3073 2.565044 2.859036 
1 1 1    3   31   25 o   28.827   2.0330   8.4249   0.8277   7.7875   1.6282   9.0839   1.6835   27.709   2.9379   29.945   2.8109 -2.235439 4.066031 
1 1 1    3   31   26 o   45.648   1.5841   20.653   0.9272   19.538   1.4561   22.607   2.5528   44.085   1.6515   47.211   2.7036 -3.126568 3.168145 
1 1 1    3   31   27 o   43.879   1.6517   19.117   0.9621   17.682   1.5636   21.412   2.5006   41.881   1.8668   45.878   2.7253 -3.997063 3.303331 
1 1 1    3   31   28 o   43.527   1.9182   19.365   1.1572   19.612   2.0859   19.059   2.5989   43.941   2.3735   43.113   3.0141 0.8277664 3.836408 
1 1 1    3   31   29 o   54.660   1.6381   30.410   1.2594   31.141   2.3992   29.602   2.6511   55.409   2.1650   53.912   2.4588 1.496712 3.276101 
1 1 1    3   31   30 o   11.501   3.2028   0.3243   0.8793  -1.6282   1.9077   1.9937   1.6312   9.0270   4.2273   13.976   4.8126 -4.948936 6.405581 
1 1 1    3   31   31 o   27.142   2.6175   8.2544   0.8931   10.488   1.6343   5.5634   1.9692   31.961   2.5567   22.323   4.5683 9.638544 5.235058 
1 1 1    3   31   32 o   19.186   3.2285   4.2795   0.9052   5.5695   1.5852   2.5620   2.1105   22.966   3.4511   15.406   5.4574 7.559661 6.457005 
1 1 1    3   31   33 o   11.442   3.2795   0.8528   0.8100   0.6666   1.4285   1.0967   1.8708   10.574   4.2989   12.311   4.9537 -1.736557 6.559006 
1 1 1    3   31   34 o   14.092   3.7778   1.5310   1.1411   2.9338   1.7418  -1.1336   3.3085   15.834   4.9560   12.349   5.7031 3.485772 7.555617 
1 1 1    3   31   35 o   28.597   2.4541   8.9354   0.9801   10.055   1.9108   7.7568   2.0122   30.667   3.1153   26.526   3.7928 4.141417 4.908211 
1 1 1    3   31   36 o   35.637   2.2595   13.717   1.1306   14.939   2.2088   12.435   2.3163   37.457   2.9484   33.817   3.4248 3.639961 4.519083 
1 1 1    3   31   37 o   24.252   2.6367   6.5505   0.9039   6.6785   1.7940   6.4205   1.8217   24.539   3.6555   23.965   3.8008 0.5740929 5.273429 
1 1 1    3   32    0 o  209.413   2.4389  441.356   6.3654  446.186   9.9226  432.712   17.756  211.132   2.3498  207.695   4.2746 3.437210 4.877885 
1 1 1    3   32    1 o  118.111   1.6496  142.941   2.5055  153.661   4.1165  126.268   6.4020  123.931   1.6608  112.291   2.8506 11.63993 3.299158 
1 1 1    3   32    2 f  145.917   1.9466  216.085   3.6467  224.996   5.9075  201.710   9.5293  149.948   1.9698  141.885   3.3581 8.062592 3.893218 
1 1 1    3   32    3 o  135.136   1.9155  187.297   3.1828  198.116   4.9859  168.198   8.8013  140.714   1.7716  129.558   3.3967 11.15631 3.830910 
1 1 1    3   32    4 f   48.746   1.6628   25.864   0.8478   28.858   1.2288   19.200   2.7341   53.714   1.1438   43.779   3.1226 9.934685 3.325509 
1 1 1    3   32    5 o   83.449   1.5874   67.358   1.6523   61.827   2.5068   78.053   4.8476   78.612   1.5944   88.286   2.7454 -9.674202 3.174802 
1 1 1    3   32    6 o  123.658   1.7451  151.979   2.5904  149.711   3.8861  156.512   7.7691  122.327   1.5884  124.990   3.1079 -2.662865 3.490268 
1 1 1    3   32    7 o  131.077   1.8709  175.005   3.0530  182.587   4.8077  161.811   8.3650  135.083   1.7795  127.070   3.2915 8.012611 3.741752 
1 1 1    3   32    8 o   69.334   1.5052   47.603   1.2461   46.587   1.8586   49.671   3.7816   68.242   1.3618   70.426   2.6848 -2.184044 3.010436 
1 1 1    3   32    9 o  144.279   2.0183  209.660   3.6060  212.367   5.5941  204.749   10.147  145.668   1.9202  142.890   3.5506 2.778610 4.036525 
1 1 1    3   32   10 o   58.467   1.5349   34.628   1.1006   35.574   1.7019   32.898   3.1150   59.629   1.4271   57.305   2.7179 2.324123 3.069805 
1 1 1    3   32   11 o   34.385   2.1856   12.013   0.7562   12.199   1.0383   11.514   2.7832   34.916   1.4869   33.854   4.1106 1.062443 4.371298 
1 1 1    3   32   12 o   56.396   1.2020   31.550   0.9118   30.318   1.5237   33.386   2.2702   55.045   1.3841   57.747   1.9656 -2.701813 2.404026 
1 1 1    3   32   13 o   86.323   2.4840   74.683   4.2885   74.683   4.2885  ?   ?    86.323   2.4840  ?   ?       ?      ? 
1 1 1    3   32   14 o   41.881   1.3838   17.299   0.8052   13.041   1.4316   22.773   1.8401   36.080   1.9839   47.681   1.9296 -11.60102 2.767505 
1 1 1    3   32   15 f   21.112   1.9961   4.4011   0.5639   4.1011   0.9277   4.8660   1.4377   20.224   2.2936   22.000   3.2675 -1.775469 3.992170 
1 1 1    3   32   16 o   82.166   1.6170   67.615   2.6573   67.615   2.6573  ?   ?    82.166   1.6170  ?   ?       ?      ? 
1 1 1    3   32   17 o   49.818   1.4007   25.107   0.9733   27.912   1.8616   22.032   2.0398   52.775   1.7637   46.862   2.1764 5.913383 2.801356 
1 1 1    3   32   18 o   40.572   1.4117   16.499   0.7867   16.429   1.3793   16.592   1.8309   40.489   1.7034   40.656   2.2517 -0.1670113 2.823425 
1 1 1    3   32   19 o   59.553   1.2640   34.918   1.0455   29.433   1.8248   42.277   2.4484   54.185   1.6838   64.920   1.8857 -10.73503 2.528059 
1 1 1    3   32   20 o   48.156   1.4715   22.954   0.9795   20.668   1.6988   26.066   2.3132   45.385   1.8716   50.927   2.2711 -5.541775 2.942906 
1 1 1    3   32   21 o   61.278   1.3407   37.765   1.1526   38.612   2.1658   36.803   2.4637   62.032   1.7457   60.524   2.0353 1.507996 2.681401 
1 1 1    3   32   22 o   11.839   3.3940   0.5293   0.8846   1.1735   1.4531  -0.4731   2.2610   12.109   4.4999   11.569   5.0821 0.5399294 6.787943 
1 1 1    3   32   23 o   43.987   1.7287   19.746   1.0243   20.923   1.7756   18.140   2.4207   45.622   1.9460   42.352   2.8579 3.270359 3.457497 
1 1 1    3   32   24 o   58.422   1.4769   34.638   1.1987   37.266   2.2272   31.574   2.5958   60.888   1.8289   55.956   2.3195 4.931141 2.953843 
1 1 1    3   32   25 o   33.489   1.9009   11.516   0.8830   13.781   1.7388   9.1791   1.7940   36.932   2.3540   30.047   2.9854 6.884254 3.801815 
1 1 1    3   32   26 o   28.606   2.5432   8.4879   0.9950   8.9303   1.7695   7.9196   2.2733   29.589   2.9901   27.624   4.1147 1.965590 5.086400 
1 1 1    3   32   27 o   16.009   3.4616   2.6396   0.7895   2.2886   1.2257   3.2747   2.2180   14.587   4.0566   17.431   5.6101 -2.844172 6.923106 
1 1 1    3   32   28 o   18.163   3.5338   3.3806   0.8636   2.3839   1.3332   5.2132   2.4515   14.854   4.2635   21.473   5.6367 -6.619072 7.067532 
1 1 1    3   32   29 o   31.342   2.0898   10.198   0.9124   12.168   1.8248   8.2268   1.8248   34.486   2.6457   28.198   3.2356 6.287680 4.179561 
1 1 1    3   32   30 o   34.273   1.8021   12.194   0.8543   13.849   1.6159   10.337   1.8125   36.881   2.1907   31.665   2.8619 5.215424 3.604118 
1 1 1    3   32   31 o   58.083   1.6595   35.166   1.2353   37.177   2.0152   31.979   3.1918   60.608   1.6625   55.557   2.8725 5.050919 3.318949 
1 1 1    3   32   32 o   18.309   3.8217   3.7618   1.0183   2.7095   1.6835   5.3729   2.5774   15.506   4.8760   21.112   5.8861 -5.605121 7.643390 
1 1 1    3   32   33 o   32.755   2.2560   11.590   1.0033   13.591   1.8647   9.2590   2.1719   36.194   2.5760   29.315   3.7044 6.879011 4.512011 
1 1 1    3   32   34 o   16.435   4.0268   3.0679   1.1586   1.6527   2.0675   4.8722   2.6358   13.350   5.2653   19.519   6.0939 -6.168975 8.053529 
1 1 1    3   32   35 o   10.986   3.2357   0.5193   0.8630   1.4807   1.7572  -0.4086   1.6957   12.532   4.8759   9.4404   4.2548 3.091452 6.471320 
1 1 1    3   32   36 o   33.048   2.6755   12.951   1.0588   16.484   1.8708   8.3435   2.4392   39.740   2.3539   26.356   4.8055 13.38408 5.351067 
1 1 1    3   32   37 o   30.319   2.6850   10.309   1.1363   9.5631   2.0459   11.240   2.5559   29.369   3.4832   31.268   4.0871 -1.899157 5.369974 
1 1 1    3   33    0 o  112.813   1.7414  129.754   2.3812  134.980   3.6649  120.060   6.7983  116.154   1.5776  109.472   3.1051 6.681938 3.482850 
1 1 1    3   33    1 o  162.884   2.1015  268.808   4.2509  276.415   6.6447  255.298   11.800  166.194   1.9991  159.573   3.6972 6.621017 4.203066 
1 1 1    3   33    2 o   81.724   1.4861   67.442   1.4938   68.847   2.3101   64.871   4.2271   82.958   1.3923   80.490   2.6258 2.468758 2.972155 
1 1 1    3   33    3 o  197.463   2.4349  392.566   6.0964  397.434   9.6584  384.236   16.530  199.244   2.4237  195.682   4.2238 3.562103 4.869806 
1 1 1    3   33    4 o  111.096   1.6494  128.404   2.3062  142.694   3.7632  105.784   5.9566  119.426   1.5755  102.767   2.8981 16.65896 3.298703 
1 1 1    3   33    5 o  101.095   1.6178  103.566   1.9773  106.303   3.0228   98.390   5.7170  103.081   1.4662   99.108   2.8842 3.972809 3.235515 
1 1 1    3   33    6 o   37.352   1.5750   14.436   0.7122   15.517   1.1090   12.497   1.9907   39.383   1.4080   35.321   2.8179 4.061722 3.150095 
1 1 1    3   33    7 o  215.134   2.6950  464.536   7.0648  464.944   10.777  463.761   20.512  215.473   2.5007  214.796   4.7747 0.6765594 5.389911 
1 1 1    3   33    8 o   87.277   1.6446   77.607   1.6371   79.909   2.4084   72.720   5.1118   89.372   1.3474   85.182   3.0005 4.189835 3.289179 
1 1 1    3   33    9 o  138.468   2.1090  189.759   3.4583  185.106   5.1241  199.419   10.638  135.989   1.8840  140.947   3.7739 -4.957840 4.218013 
1 1 1    3   33   10 o  143.114   2.2057  203.039   3.7478  198.469   5.5665  212.456   11.471  140.799   1.9767  145.429   3.9438 -4.630295 4.411457 
1 1 1    3   33   11 o   88.082   2.0099   76.447   2.0203   74.226   2.9184   81.445   6.5649   86.114   1.6945   90.051   3.6451 -3.937035 4.019701 
1 1 1    3   33   12 o   24.567   2.6009   6.0518   1.2780   6.0518   1.2780  ?   ?    24.567   2.6009  ?   ?       ?      ? 
1 1 1    3   33   13 o   41.470   1.1786   17.212   0.6905   16.914   1.3394   17.529   1.4254   41.102   1.6294   41.839   1.7034 -0.7374153 2.357234 
1 1 1    3   33   14 o   83.835   1.3672   70.485   1.6186   73.187   3.1918   67.704   3.2840   85.473   1.8672   82.197   1.9976 3.275032 2.734355 
1 1 1    3   33   15 o   75.268   1.3271   56.813   1.3654   57.050   2.3777   56.494   3.2072   75.476   1.5752   75.061   2.1364 0.4150848 2.654286 
1 1 1    3   33   16 o   50.276   1.2248   25.317   0.8632   25.163   1.6005   25.498   1.8739   50.118   1.5968   50.434   1.8578 -0.3164444 2.449693 
1 1 1    3   33   17 o   57.175   1.2525   32.696   1.0097   31.184   1.9108   34.391   2.1412   55.781   1.7128   58.570   1.8279 -2.789234 2.504942 
1 1 1    3   33   18 o   80.618   1.3073   65.129   1.4822   76.106   3.1058   55.109   2.8355   87.118   1.7825   74.117   1.9128 13.00097 2.614611 
1 1 1    3   33   19 o   20.755   2.7352   4.7298   0.7484   6.3191   1.3763   2.8355   1.6404   25.047   2.7474   16.464   4.7304 8.582893 5.470389 
1 1 1    3   33   20 o   70.590   1.2405   49.840   1.2327   47.174   2.3040   52.909   2.6511   68.576   1.6799   72.604   1.8257 -4.028671 2.481001 
1 1 1    3   33   21 o   42.947   1.5871   18.401   0.9523   16.914   1.7111   20.266   2.1473   41.024   2.0855   44.870   2.3928 -3.845402 3.174103 
1 1 1    3   33   22 o   36.156   1.7837   13.363   0.8323   13.941   1.3578   12.448   2.1504   37.254   1.8224   35.059   3.0668 2.194687 3.567434 
1 1 1    3   33   23 o   32.223   1.9663   10.449   0.8788   7.5786   1.6097   13.901   1.9354   27.351   2.9427   37.094   2.6087 -9.742617 3.932548 
1 1 1    3   33   24 o   10.163   3.1979  -0.1758   0.7374  -0.1382   1.0506  -0.2642   2.4730   8.0664   3.5038   12.260   5.3507 -4.193783 6.395813 
1 1 1    3   33   25 o   55.433   1.5936   31.002   1.2465   34.290   2.6051   27.986   2.3900   58.250   2.2361   52.615   2.2712 5.634689 3.187248 
1 1 1    3   33   26 o   16.984   3.6909   3.0712   0.9490   2.7986   1.6435   3.4437   2.2456   16.123   4.7682   17.844   5.6351 -1.720423 7.381769 
1 1 1    3   33   27 f   26.473   2.0620   7.2632   0.7315   7.6831   1.2595   6.6816   1.7449   27.516   2.2887   25.431   3.4307 2.085413 4.124044 
1 1 1    3   33   28 o   19.185   3.5044   4.0552   0.9319   3.7663   1.5913   4.4636   2.2487   18.511   4.3642   19.858   5.4843 -1.346926 7.008813 
1 1 1    3   33   29 o   42.429   1.5897   18.583   0.9323   21.191   1.7633   15.658   1.9784   45.731   1.9279   39.127   2.5281 6.604317 3.179349 
1 1 1    3   33   30 o   48.592   1.7390   24.266   1.1833   24.966   2.2149   23.464   2.5405   49.448   2.2396   47.736   2.6611 1.712872 3.478086 
1 1 1    3   33   31 o   24.216   3.2388   7.0119   0.9777   8.5770   1.6251   4.6479   2.4545   28.741   2.8271   19.691   5.8282 9.050074 6.477693 
1 1 1    3   33   32 f   32.472   2.1808   11.047   0.9551   11.019   1.6282   11.087   2.3101   32.683   2.4908   32.261   3.5804 0.4224396 4.361633 
1 1 1    3   33   33 o   25.136   2.7849   6.9026   0.9890   7.0656   2.0398   6.7492   1.9200   25.379   4.0186   24.892   3.8567 0.4877911 5.569878 
1 1 1    3   33   34 o   16.889   3.8407   3.4104   1.0811   1.8862   1.9784   5.2470   2.3839   13.499   5.1899   20.279   5.6630 -6.779449 7.681447 
1 1 1    3   33   35 o   20.403   3.1763   5.0376   0.9861   8.0916   1.9845   2.0214   1.9599   27.121   3.6586   13.686   5.1932 13.43557 6.352555 
1 1 1    3   33   36 o   38.869   1.9508   16.130   1.0480   16.893   1.9077   15.200   2.3255   40.189   2.3734   37.548   3.0967 2.640877 3.901623 
1 1 1    3   34    0 o   52.802   1.3506   29.619   0.8482   33.522   1.3332   22.794   2.3316   57.890   1.1515   47.713   2.4434 10.17646 2.701148 
1 1 1    3   34    1 o   40.140   1.6091   16.786   0.7093   17.815   1.0322   14.527   2.2671   42.201   1.2230   38.079   2.9769 4.121380 3.218288 
1 1 1    3   34    2 o  103.171   1.6876  108.757   2.0950  113.486   3.2102   99.874   6.0303  106.504   1.5071   99.839   3.0200 6.664879 3.375201 
1 1 1    3   34    3 o  101.103   1.6496  102.009   2.0170  101.305   3.0505  103.382   5.9535  100.625   1.5158  101.580   2.9305 -0.9553757 3.299265 
1 1 1    3   34    4 o   86.376   1.4641   75.848   1.6305   79.583   2.6604   69.934   4.2117   89.187   1.4915   83.565   2.5200 5.621117 2.928288 
1 1 1    3   34    5 o   33.135   2.2039   12.890   0.7754   16.478   1.2196   6.6263   2.1289   40.582   1.5026   25.688   4.1437 14.89403 4.407747 
1 1 1    3   34    6 o  147.220   1.9883  220.807   3.7734  232.498   6.1655  202.365   9.7259  152.399   2.0228  142.041   3.4236 10.35747 3.976563 
1 1 1    3   34    7 o   93.310   1.5984   88.569   1.8100   91.653   2.7832   82.833   5.1763   95.708   1.4540   90.912   2.8469 4.795860 3.196704 
1 1 1    3   34    8 o  119.197   1.8374  141.466   2.5990  139.727   3.8707  145.020   7.9104  118.160   1.6379  120.234   3.2896 -2.074295 3.674796 
1 1 1    3   34    9 o   62.814   1.9615   41.649   1.3843   45.297   2.0613   34.191   4.2148   67.277   1.5319   58.351   3.6115 8.925991 3.923027 
1 1 1    3   34   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   34   11 o   75.401   1.7753   57.295   1.5458   57.800   2.2764   56.227   4.8169   75.989   1.4978   74.814   3.2193 1.174675 3.550643 
1 1 1    3   34   12 o   39.121   1.8554   16.021   0.8094   17.129   1.1919   13.677   2.5221   41.367   1.4407   36.876   3.4197 4.490780 3.710818 
1 1 1    3   34   13 o   38.546   1.8196   13.832   0.7375   12.509   1.0015   17.529   2.7986   35.349   1.4165   41.742   3.3523 -6.392452 3.639269 
1 1 1    3   34   14 o   49.723   1.2947   24.042   0.8636   21.028   1.4070   28.834   2.2364   45.822   1.5353   53.624   2.0853 -7.801754 2.589473 
1 1 1    3   34   15 o  114.258   1.4709  131.156   2.3670  135.282   4.5527  126.689   4.9306  116.152   1.9598  112.364   2.1940 3.787926 2.941848 
1 1 1    3   34   16 o   57.246   1.2683   32.934   1.0138   33.786   1.8739   31.930   2.2088   58.067   1.6136   56.424   1.9573 1.643600 2.536657 
1 1 1    3   34   17 o   66.336   1.3636   44.504   1.2443   46.971   2.2364   41.411   2.8047   68.455   1.6335   64.217   2.1838 4.238213 2.727120 
1 1 1    3   34   18 o   21.199   2.6719   5.1203   0.6876   6.5249   1.1428   2.9983   1.7265   25.482   2.2423   16.915   4.8505 8.566633 5.343705 
1 1 1    3   34   19 o   72.057   1.4109   52.372   1.4044   54.003   2.5252   50.329   3.1642   73.367   1.7209   70.747   2.2362 2.619095 2.821764 
1 1 1    3   34   20 o   13.027   3.0881   1.3396   0.7276   2.3224   1.0813  -0.6820   2.2241   14.834   3.6621   11.220   4.9733 3.614298 6.176114 
1 1 1    3   34   21 o   45.186   1.5336   20.664   0.9719   23.074   1.9077   18.162   1.9814   47.909   1.9910   42.463   2.3331 5.445942 3.067142 
1 1 1    3   34   22 o   56.178   1.4063   31.757   1.0730   31.823   1.8463   31.666   2.5620   56.300   1.6397   56.057   2.2852 0.2433090 2.812619 
1 1 1    3   34   23 o   66.604   1.5095   44.830   1.4108   46.485   2.6696   42.974   2.9921   67.952   1.9643   65.256   2.2926 2.695831 3.019039 
1 1 1    3   34   24 o   47.752   1.7327   23.874   1.0938   27.679   1.9261   18.874   2.5313   52.433   1.8368   43.071   2.9385 9.361145 3.465352 
1 1 1    3   34   25 o   24.027   2.3656   5.9428   0.7967   5.6648   1.6927   6.1901   1.5053   23.444   3.6100   24.611   3.0582 -1.166496 4.731253 
1 1 1    3   34   26 o   27.097   2.6165   7.4270   0.9761   6.0918   1.6589   9.3358   2.3716   24.289   3.4149   29.905   3.9652 -5.615786 5.232997 
1 1 1    3   34   27 o   47.891   1.7273   23.683   1.0706   24.816   1.7572   21.916   2.7402   49.580   1.7721   46.203   2.9654 3.377338 3.454575 
1 1 1    3   34   28 o   16.956   3.1808   3.2225   0.7925   3.9322   1.3701   2.2487   1.8801   19.096   3.7202   14.817   5.1604 4.278750 6.361588 
1 1 1    3   34   29 o   33.770   2.1379   11.937   0.9915   12.850   1.7971   10.813   2.2118   35.399   2.5384   32.140   3.4409 3.258938 4.275897 
1 1 1    3   34   30 o   30.968   2.7223   10.481   1.0781   11.422   1.7879   9.0532   2.7156   33.260   2.6878   28.677   4.7349 4.582846 5.444577 
1 1 1    3   34   31 o   19.698   3.1697   4.2905   0.8479   3.4038   1.4653   5.5081   2.0122   17.399   4.2432   21.998   4.7100 -4.598885 6.339490 
1 1 1    3   34   32 o   22.837   2.9495   5.7765   0.8985   5.5542   1.5514   6.0826   2.1350   22.819   3.3992   22.855   4.8211 -0.3582382E-01 5.898927 
1 1 1    3   34   33 o   50.208   2.0620   26.844   1.4399   30.662   2.7863   22.760   2.9798   54.231   2.5689   46.184   3.2261 8.047611 4.123924 
1 1 1    3   34   34 o   11.074   3.5738  -0.7900   1.1991  -2.0152   2.0828   0.8724   2.8262   8.8977   4.2445   13.250   5.7509 -4.352164 7.147619 
1 1 1    3   34   35 o   28.691   3.5333   9.9562   1.3371   10.251   2.3409   9.5631   3.1181   30.277   3.8658   27.105   5.9155 3.172056 7.066662 
1 1 1    3   34   36 o   12.300   3.7929   0.7843   1.1314   1.3486   1.6067  -0.5591   3.8246   11.786   4.6436   12.815   5.9983 -1.029104 7.585711 
1 1 1    3   35    0 o  149.580   2.0849  228.204   3.8539  237.982   6.0303  210.890   10.678  154.191   1.9555  144.969   3.6829 9.222122 4.169891 
1 1 1    3   35    1 o  105.188   1.6961  112.146   2.1454  114.988   3.2655  106.703   6.2546  107.200   1.5231  103.175   3.0311 4.025520 3.392222 
1 1 1    3   35    2 o  141.076   2.0881  200.688   3.4692  203.013   5.1794  195.972   10.506  142.421   1.8183  139.731   3.7594 2.689835 4.176101 
1 1 1    3   35    3 o  174.935   2.2912  310.470   4.9717  319.368   7.7660  294.638   13.818  178.595   2.1742  171.275   4.0338 7.319748 4.582442 
1 1 1    3   35    4 o   65.757   1.4867   42.308   1.2074   40.068   1.8309   46.645   3.5451   63.281   1.4467   68.233   2.5978 -4.952278 2.973420 
1 1 1    3   35    5 o   27.249   3.2077   8.2992   0.8036   9.0347   1.0967   6.2822   3.0075   30.043   1.8252   24.455   6.1503 5.588789 6.415460 
1 1 1    3   35    6 o   36.895   1.9939   14.718   0.8103   16.543   1.2104   11.022   2.4515   40.659   1.4884   33.130   3.6997 7.528450 3.987882 
1 1 1    3   35    7 o  120.276   2.0558  143.992   2.9049  141.975   4.2947  148.206   8.9764  119.089   1.8031  121.463   3.6951 -2.374359 4.111576 
1 1 1    3   35    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   35    9 o   80.463   1.6318   67.749   1.5849   74.422   2.4852   56.003   4.3745   86.229   1.4411   74.696   2.9282 11.53363 3.263616 
1 1 1    3   35   10 o   95.612   1.8115   90.286   2.0222   87.727   2.9645   95.779   6.3621   93.606   1.5835   97.618   3.2587 -4.011429 3.623043 
1 1 1    3   35   11 o   24.922   2.9290   7.5461   0.7290   9.2191   1.0691   3.9598   2.2917   30.339   1.7619   19.505   5.5869 10.83374 5.858101 
1 1 1    3   35   12 o   63.533   1.6356   42.196   1.3005   47.121   2.1166   34.348   3.3731   68.598   1.5428   58.468   2.8845 10.13028 3.271179 
1 1 1    3   35   13 o   59.185   1.9070   35.247   1.3063   35.334   1.9231   35.064   4.0735   59.390   1.6190   58.979   3.4533 0.4112282 3.814002 
1 1 1    3   35   14 o   64.135   1.8357   42.515   1.2783   44.280   1.8371   38.477   4.2025   66.497   1.3813   61.772   3.4016 4.724892 3.671352 
1 1 1    3   35   15 o   26.690   1.8847   7.1077   0.6289   6.9673   0.9738   7.3636   1.7756   26.360   1.8472   27.020   3.2857 -0.6604004 3.769330 
1 1 1    3   35   16 o   9.1629   2.9085  -0.6426   0.7558  -0.6144   1.2964  -0.6820   1.8125   8.3068   3.7333   10.019   4.4608 -1.712222 5.816903 
1 1 1    3   35   17 o   37.020   1.5079   14.000   0.7646   15.704   1.4008   11.953   1.6835   39.568   1.7702   34.473   2.4417 5.094803 3.015861 
1 1 1    3   35   18 o   29.294   1.7506   8.9758   0.6821   10.881   1.2411   6.6509   1.5145   32.922   1.8849   25.666   2.9504 7.255888 3.501131 
1 1 1    3   35   19 o   48.516   1.4602   23.569   0.9802   22.966   1.7357   24.352   2.2518   47.833   1.8143   49.200   2.2884 -1.366966 2.920362 
1 1 1    3   35   20 o   42.610   1.5542   18.205   0.8971   17.879   1.5268   18.669   2.1750   42.193   1.8093   43.027   2.5275 -0.8338852 3.108313 
1 1 1    3   35   21 o   39.514   1.6354   15.775   0.9100   17.560   1.8309   14.011   1.8094   41.757   2.1923   37.271   2.4273 4.486076 3.270816 
1 1 1    3   35   22 o   52.409   1.2997   27.362   0.9388   25.679   1.6312   29.645   2.2118   50.563   1.6131   54.256   2.0383 -3.693245 2.599392 
1 1 1    3   35   23 o   35.094   2.0958   12.822   1.0032   15.326   1.8924   9.9963   2.1350   38.925   2.4308   31.263   3.4147 7.661905 4.191514 
1 1 1    3   35   24 o   32.883   2.0475   11.522   0.8276   12.878   1.3302   9.2897   2.1903   35.743   1.8607   30.022   3.6478 5.720999 4.094993 
1 1 1    3   35   25 o   31.951   2.1987   10.480   0.9755   7.7353   1.8278   13.621   2.0920   27.401   3.3354   36.501   2.8657 -9.100637 4.397398 
1 1 1    3   35   26 o   33.935   2.0025   12.066   0.9246   15.658   1.8401   8.4388   1.8586   39.257   2.3437   28.613   3.2477 10.64407 4.005078 
1 1 1    3   35   27 o   48.978   1.7844   24.273   1.1591   23.418   1.9046   25.602   2.9614   48.081   1.9807   49.876   2.9688 -1.795143 3.568853 
1 1 1    3   35   28 o   11.458   3.6716  -0.4653   0.9909  -1.1213   1.4162   1.0629   3.2993   7.9329   3.6895   14.982   6.3491 -7.049579 7.343243 
1 1 1    3   35   29 o   14.358   3.8327   1.6690   1.0386   2.4515   1.4838  -0.1567   3.4621   14.878   4.5577   13.839   6.1632 1.039495 7.665307 
1 1 1    3   35   30 o   13.987   3.1977   1.6402   0.8344  -0.3195   1.5022   4.0888   1.8770   9.1707   4.0733   18.803   4.9305 -9.632426 6.395491 
1 1 1    3   35   31 o   14.096   3.4715   2.0297   0.8926   2.7802   1.5022   0.9308   2.1995   15.599   4.5413   12.594   5.2519 3.005208 6.943096 
1 1 1    3   35   32 o   11.979   3.5139   0.7523   0.8436  -0.0983   1.2534   2.5037   2.5805   8.6266   3.7867   15.331   5.9203 -6.704407 7.027749 
1 1 1    3   35   33 o   19.391   4.1277   4.7880   1.2102   3.7847   2.1504   6.0795   2.7679   17.353   5.5179   21.430   6.1404 -4.076967 8.255406 
1 1 1    3   35   34 o   26.312   3.6490   8.4255   1.3039   8.5156   2.3470   8.3128   2.9338   27.314   4.2963   25.309   5.8993 2.004814 7.297953 
1 1 1    3   35   35 o   14.695   4.0596   2.4551   1.2291   2.8017   2.1842   2.0091   2.8109   15.123   5.5323   14.267   5.9427 0.8559856 8.119184 
1 1 1    3   36    0 o   64.521   1.6443   44.501   1.1950   49.564   1.8002   34.505   3.5543   70.384   1.2788   58.658   3.0297 11.72569 3.288522 
1 1 1    3   36    1 o   63.873   1.4856   38.517   1.0887   34.738   1.5483   47.469   3.6680   58.923   1.3138   68.822   2.6648 -9.898407 2.971100 
1 1 1    3   36    2 o   41.316   2.4129   18.490   1.0333   20.377   1.4838   14.162   3.4038   45.121   1.6442   37.510   4.5371 7.610733 4.825846 
1 1 1    3   36    3 o   37.977   2.2599   14.641   0.9601   14.915   1.3916   14.033   3.0966   38.599   1.8027   37.355   4.1448 1.243446 4.519800 
1 1 1    3   36    4 o  120.024   1.9890  145.566   3.2098  150.755   5.4958  138.280   7.7169  122.675   2.2400  117.372   3.2873 5.303291 3.977957 
1 1 1    3   36    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   36    6 o   32.906   2.3806   10.853   1.5667   10.853   1.5667  ?   ?    32.906   2.3806  ?   ?       ?      ? 
1 1 1    3   36    7 o   85.672   1.5153   73.615   1.5674   73.753   2.3747   73.347   4.6111   85.842   1.3832   85.502   2.6965 0.3399200 3.030515 
1 1 1    3   36    8 o   71.835   1.5544   50.774   1.2825   49.167   1.8586   54.350   4.1380   70.089   1.3258   73.581   2.8119 -3.491531 3.108761 
1 1 1    3   36    9 o   9.7593   3.0437  -0.4738   0.6291  -1.0721   0.8817   1.0168   2.1965   5.8940   2.7904   13.625   5.4101 -7.730597 6.087319 
1 1 1    3   36   10 o   61.550   1.6940   40.928   1.2199   47.370   1.9169   29.654   3.3546   68.789   1.3933   54.311   3.0883 14.47746 3.388089 
1 1 1    3   36   11 o   22.505   2.9151   6.0954   0.6959   7.4803   1.0260   3.1764   2.1627   27.319   1.8779   17.691   5.5194 9.628389 5.830105 
1 1 1    3   36   12 o   16.815   3.3110   2.7617   0.6730   2.6757   0.9277   2.9891   2.4515   16.050   3.0014   17.580   5.9027 -1.530144 6.622006 
1 1 1    3   36   13 o   35.786   2.3550   12.945   0.9333   12.998   1.3394   12.826   3.0781   36.006   1.8600   35.566   4.3273 0.4395256 4.710097 
1 1 1    3   36   14 o   24.410   2.8808   5.3629   0.7606   4.2271   1.0414   8.4388   2.8201   20.505   2.5394   28.316   5.1718 -7.810692 5.761613 
1 1 1    3   36   15 o   10.342   3.1426   0.2338   0.5928   0.4669   0.7741  -0.5284   2.5313   8.4150   3.2441   12.268   5.3833 -3.853250 6.285224 
1 1 1    3   36   16 o   47.965   1.4108   23.132   0.9206   23.310   1.5913   22.886   2.1842   48.215   1.6502   47.715   2.2888 0.5003128 2.821661 
1 1 1    3   36   17 o   16.394   3.2363   2.7840   0.7584   2.4822   1.2995   3.2072   1.8217   15.347   4.1386   17.440   4.9766 -2.092451 6.472551 
1 1 1    3   36   18 o   16.019   3.0109   2.5779   0.6486   2.0705   1.0260   3.4499   1.7633   14.021   3.6310   18.018   4.8040 -3.997077 6.021844 
1 1 1    3   36   19 o   55.761   1.4966   31.059   1.1103   30.207   1.8340   32.367   2.8140   54.860   1.6715   56.662   2.4831 -1.801964 2.993286 
1 1 1    3   36   20 o   25.666   1.9328   6.8850   0.6573   7.9903   1.1612   5.4436   1.5145   28.180   2.0604   23.151   3.2708 5.028460 3.865683 
1 1 1    3   36   21 o   42.512   1.6910   18.328   1.0071   19.476   1.9139   17.053   2.1258   43.958   2.1769   41.065   2.5883 2.892860 3.382068 
1 1 1    3   36   22 o   41.359   1.4949   17.441   0.8432   18.573   1.4961   15.977   1.9323   42.972   1.7408   39.747   2.4308 3.225140 2.989789 
1 1 1    3   36   23 o   32.461   2.0085   10.708   0.9203   10.009   1.7572   11.477   1.9323   31.359   2.8018   33.564   2.8785 -2.205402 4.016925 
1 1 1    3   36   24 o   31.177   1.7240   9.5721   0.7251   8.2299   1.1889   11.671   1.8586   28.526   2.0838   33.829   2.7470 -5.303160 3.447958 
1 1 1    3   36   25 o   11.971   3.4907  -0.0496   1.0544   1.6312   1.6650  -2.9522   2.8754   13.305   4.8338   10.636   5.0372 2.669305 6.981370 
1 1 1    3   36   26 o   55.912   1.5396   31.740   1.2151   34.695   2.4852   28.914   2.3777   58.479   2.1249   53.346   2.2286 5.132469 3.079263 
1 1 1    3   36   27 o   37.933   2.0548   14.630   1.0425   13.809   1.7234   15.888   2.6388   36.799   2.3416   39.067   3.3773 -2.268188 4.109684 
1 1 1    3   36   28 o   10.913   3.2690   0.3962   0.8253   0.2673   1.3578   0.5960   2.1043   9.7116   4.0921   12.115   5.0990 -2.403031 6.537961 
1 1 1    3   36   29 o   15.711   3.7919   2.5344   0.9482   1.5329   1.5022   4.2486   2.5713   12.572   4.5891   18.849   6.0378 -6.277438 7.583815 
1 1 1    3   36   30 o   15.571   3.4454   2.4999   0.8511   1.1459   1.4193   4.5281   2.1258   11.541   4.4075   19.601   5.2968 -8.060732 6.890757 
1 1 1    3   36   31 o   28.622   2.7912   8.6982   0.9877   8.0855   1.5053   9.8673   2.8723   27.839   2.7035   29.405   4.8840 -1.565855 5.582369 
1 1 1    3   36   32 o   12.712   3.6580   1.3246   0.9144   1.0629   1.3732   1.8463   2.7371   11.077   4.3102   14.348   5.9114 -3.270983 7.315927 
1 1 1    3   36   33 o   40.268   2.3835   17.499   1.3498   15.022   2.6235   20.125   2.7802   37.191   3.5271   43.345   3.2070 -6.153980 4.767085 
1 1 1    3   36   34 o   9.6369   3.1360  -1.7353   1.0686  -4.2486   2.1811   0.6789   2.0951   7.6427   3.7891   11.631   4.9982 -3.988259 6.272072 
1 1 1    3   36   35 o   17.369   3.6901   3.7658   1.0917   6.3898   2.3286   1.4500   2.0552   22.232   5.3036   12.505   5.1322 9.727160 7.380188 
1 1 1    3   37    0 o  109.730   2.8248  120.809   6.1993  120.809   6.1993  ?   ?   109.730   2.8248  ?   ?       ?      ? 
1 1 1    3   37    1 o   40.887   1.9663   17.711   0.9622   19.891   1.5145   13.913   2.6388   44.572   1.6989   37.201   3.5467 7.371151 3.932637 
1 1 1    3   37    2 o  130.396   1.7843  170.362   2.9628  169.971   4.6909  171.033   8.0425  130.281   1.8003  130.511   3.0812 -0.2296753 3.568571 
1 1 1    3   37    3 o   18.807   2.7920   3.2449   0.5974   2.4760   0.8387   5.1487   2.0767   15.466   2.8153   22.148   4.8224 -6.681219 5.584088 
1 1 1    3   37    4 o   11.042   3.0260   0.5861   0.6108   1.2073   0.8264  -1.1735   2.3409   10.985   3.4087   11.099   5.0008 -0.1135874 6.052050 
1 1 1    3   37    5 o   96.992   1.6945   94.526   2.0562   95.008   3.2102   93.668   5.7201   97.408   1.6478   96.576   2.9614 0.8311386 3.389007 
1 1 1    3   37    6 o   55.442   1.6636   31.493   1.0391   32.609   1.5206   29.086   3.2809   57.079   1.3321   53.805   3.0489 3.274273 3.327181 
1 1 1    3   37    7 o   43.260   1.6729   17.778   0.8245   16.205   1.1704   21.529   2.7894   40.233   1.4546   46.288   3.0131 -6.055008 3.345819 
1 1 1    3   37    8 o   58.719   1.6145   35.636   1.1052   37.672   1.6650   31.617   3.2870   61.345   1.3571   56.092   2.9300 5.253254 3.229061 
1 1 1    3   37    9 o   94.531   1.8317   92.957   2.1050  100.608   3.2993   79.473   5.8153  100.217   1.6461   88.845   3.2727 11.37223 3.663378 
1 1 1    3   37   10 o   62.964   1.7534   40.047   1.2754   40.464   1.8801   39.168   3.9659   63.563   1.4789   62.364   3.1797 1.198677 3.506761 
1 1 1    3   37   11 o   53.565   1.6285   29.102   1.0240   29.676   1.5299   27.940   3.0966   54.436   1.4052   52.693   2.9383 1.743183 3.257031 
1 1 1    3   37   12 o   54.834   1.7675   29.238   1.0957   27.694   1.5636   32.855   3.6618   52.579   1.4869   57.088   3.2072 -4.508747 3.535101 
1 1 1    3   37   13 o   51.603   1.8107   25.856   1.0171   24.564   1.4223   29.101   3.5697   49.517   1.4362   53.688   3.3245 -4.170620 3.621413 
1 1 1    3   37   14 o   27.220   2.8848   8.1700   0.8222   9.0010   1.2073   6.3959   2.5774   29.945   2.0159   24.495   5.4060 5.449535 5.769624 
1 1 1    3   37   15 o   39.932   2.3348   17.387   0.9844   19.274   1.4316   13.234   3.1519   43.841   1.6327   36.023   4.3748 7.818302 4.669527 
1 1 1    3   37   16 o   10.950   3.3267  -0.0605   0.7885   0.7803   1.0629  -2.4760   3.0536   10.187   3.8360   11.714   5.4362 -1.527143 6.653411 
1 1 1    3   37   17 o   53.935   1.2874   29.272   0.9784   32.121   1.9569   26.422   1.9569   56.577   1.7294   51.294   1.9075 5.282753 2.574744 
1 1 1    3   37   18 o   32.972   1.8229   10.894   0.8448   9.5908   1.5575   12.439   1.8463   30.838   2.5253   35.107   2.6295 -4.268639 3.645752 
1 1 1    3   37   19 o   50.604   1.4713   25.961   1.0334   27.700   1.9077   23.906   2.2548   52.504   1.8167   48.703   2.3149 3.800938 2.942644 
1 1 1    3   37   20 o   20.980   2.9473   4.6934   0.8360   5.2439   1.5053   4.0059   1.8801   22.692   3.3168   19.268   4.8729 3.424175 5.894618 
1 1 1    3   37   21 o   41.686   1.6837   17.635   0.9868   19.615   1.9599   15.627   1.9876   44.081   2.2231   39.292   2.5293 4.788967 3.367413 
1 1 1    3   37   22 o   49.468   1.5640   24.123   1.0018   22.254   1.5790   27.368   2.7402   47.025   1.6789   51.911   2.6393 -4.885811 3.128061 
1 1 1    3   37   23 o   64.210   1.4898   41.705   1.3524   42.612   2.6911   40.790   2.7187   64.923   2.0725   63.497   2.1408 1.425972 2.979673 
1 1 1    3   37   24 o   31.548   2.0672   10.701   0.7986   12.088   1.2872   8.4326   2.1043   34.600   1.8601   28.496   3.6923 6.103724 4.134367 
1 1 1    3   37   25 f   34.586   2.1393   12.362   1.0390   13.796   2.0552   10.896   2.1012   36.693   2.8005   32.479   3.2348 4.214218 4.278635 
1 1 1    3   37   26 o   12.784   3.5802   1.0943   0.9780   1.6773   1.7572   0.3625   2.2057   13.445   4.9578   12.123   5.1663 1.321520 7.160332 
1 1 1    3   37   27 o   20.721   3.1190   4.3923   0.8152   3.0812   1.2472   6.8659   2.3531   16.766   3.8058   24.676   4.9425 -7.910456 6.238007 
1 1 1    3   37   28 o   14.762   3.1590   2.1600   0.7367   0.8264   1.2257   4.1687   1.8463   10.449   4.0709   19.076   4.8316 -8.627802 6.317974 
1 1 1    3   37   29 o   50.789   1.8708   26.175   1.2980   23.559   2.1965   29.955   3.1734   47.946   2.2906   53.632   2.9585 -5.685673 3.741552 
1 1 1    3   37   30 o   22.010   3.0559   5.4783   0.9197   5.9013   1.7050   4.9828   1.9968   23.424   3.6394   20.596   4.9100 2.828117 6.111743 
1 1 1    3   37   31 o   12.521   3.4393   1.3030   0.8599   1.7940   1.3148   0.3748   2.4852   12.812   4.3229   12.230   5.3505 0.5816860 6.878581 
1 1 1    3   37   32 o   18.811   3.2445   4.3382   0.9062   5.6218   1.5206   2.4453   2.2426   22.844   3.3283   14.778   5.5705 8.066183 6.489052 
1 1 1    3   37   33 o   8.7469   2.9180  -1.3283   0.8902  -0.6666   1.4131  -2.4545   2.4054   8.2219   3.7688   9.2719   4.4559 -1.050038 5.835948 
1 1 1    3   37   34 o   20.160   4.1932   5.3998   1.2701   3.9752   2.2579   7.2315   2.9030   17.365   5.6649   22.955   6.1839 -5.590290 8.386407 
1 1 1    3   38    0 o   99.891   1.2978   99.868   2.5928   99.868   2.5928  ?   ?    99.891   1.2978  ?   ?       ?      ? 
1 1 1    3   38    1 o   23.579   2.7854   5.8537   0.6453   6.0273   0.8909   5.3975   2.3409   24.530   1.8159   22.628   5.2664 1.901390 5.570714 
1 1 1    3   38    2 o   54.379   1.5794   29.953   1.0222   30.573   1.5421   28.735   3.0321   55.264   1.3952   53.494   2.8340 1.770535 3.158857 
1 1 1    3   38    3 o   97.856   1.8527   97.292   2.0502   99.272   2.9921   92.983   6.5126   99.576   1.5024   96.136   3.3872 3.439621 3.705462 
1 1 1    3   38    4 o  100.721   1.7218  104.415   2.0492  109.759   3.1089   94.080   6.0119  104.703   1.4846   96.740   3.1072 7.963173 3.443699 
1 1 1    3   38    5 o   49.950   1.4792   25.331   0.8845   25.995   1.3425   24.048   2.5928   50.960   1.3172   48.940   2.6489 2.020359 2.958344 
1 1 1    3   38    6 o   93.735   1.8458   88.277   2.0375   88.363   3.0321   88.102   6.2116   93.926   1.6141   93.544   3.3201 0.3818512 3.691685 
1 1 1    3   38    7 o   39.537   1.9519   14.476   0.8002   13.019   1.0783   18.669   3.1027   36.055   1.4953   43.020   3.6062 -6.964607 3.903900 
1 1 1    3   38    8 o   38.824   1.9006   13.985   0.8020   12.417   1.1028   18.165   2.9399   35.207   1.5662   42.440   3.4636 -7.233154 3.801227 
1 1 1    3   38    9 f   27.566   2.9821   8.7855   0.7992   10.058   1.1459   5.8522   2.6419   31.676   1.8087   23.456   5.6832 8.220072 5.964103 
1 1 1    3   38   10 o   65.482   1.6080   42.026   1.2174   40.259   1.7664   45.945   3.9168   63.402   1.3930   67.562   2.8987 -4.159981 3.216035 
1 1 1    3   38   11 o   29.301   2.1631   7.9019   0.7642   6.4358   1.1028   11.210   2.4883   25.318   2.1780   33.284   3.7381 -7.965651 4.326293 
1 1 1    3   38   12 o   30.135   2.9985   11.440   0.8184   14.082   1.1858   5.5542   2.6419   37.483   1.5818   22.787   5.7846 14.69617 5.996946 
1 1 1    3   38   13 o   54.584   2.1353   31.092   1.1891   32.391   1.6589   27.802   4.1994   56.854   1.4589   52.315   4.0136 4.539169 4.270544 
1 1 1    3   38   14 o   37.472   3.0931   16.964   1.0375   19.989   1.4776   9.8304   3.4836   44.643   1.6549   30.301   5.9608 14.34245 6.186277 
1 1 1    3   38   15 o   15.078   3.4211   2.1405   0.7949   2.7003   1.1459   0.8724   2.5958   15.999   3.6589   14.156   5.7818 1.843054 6.842257 
1 1 1    3   38   16 o   25.510   3.4056   6.7837   0.8392   6.7584   1.1305   6.8567   3.2563   25.923   2.1805   25.096   6.4528 0.8272285 6.811202 
1 1 1    3   38   17 o   41.202   2.3421   15.923   1.0823   13.959   1.5114   20.877   3.8123   37.258   2.0283   45.146   4.2222 -7.888477 4.684175 
1 1 1    3   38   18 o   71.462   1.4268   51.743   1.4125   54.826   2.5866   48.034   3.1119   73.877   1.7506   69.047   2.2535 4.829842 2.853572 
1 1 1    3   38   19 o   67.382   1.4916   45.663   1.3533   45.290   2.2886   46.203   3.3116   67.133   1.7045   67.631   2.4483 -0.4972763 2.983231 
1 1 1    3   38   20 o   49.996   1.5432   25.076   1.0478   24.330   1.7848   26.137   2.5375   49.171   1.8149   50.821   2.4965 -1.650597 3.086472 
1 1 1    3   38   21 o   34.842   1.8588   12.363   0.9067   9.9994   1.7541   14.893   1.8770   31.349   2.7977   38.336   2.4481 -6.986866 3.717578 
1 1 1    3   38   22 o   30.796   2.2886   9.2657   0.9490   7.0564   1.5329   12.856   2.4914   26.284   2.9161   35.307   3.5282 -9.022955 4.577264 
1 1 1    3   38   23 o   23.610   3.1264   5.8049   1.0035   4.4452   1.7172   7.7169   2.4146   20.189   4.3760   27.031   4.4664 -6.841213 6.252868 
1 1 1    3   38   24 o   11.032   3.5550  -0.2798   0.8631  -0.3717   1.1704  -0.0215   3.2870   8.0665   3.5883   13.997   6.1382 -5.930594 7.110092 
1 1 1    3   38   25 o   22.225   2.9905   5.3537   0.9160   6.0457   1.8063   4.6418   1.8586   24.012   3.7613   20.438   4.6502 3.573828 5.980956 
1 1 1    3   38   26 o   33.085   2.3070   11.360   1.0523   11.078   1.8524   11.732   2.4361   32.776   2.8259   33.395   3.6474 -0.6194267 4.613999 
1 1 1    3   38   27 o   18.607   3.3201   3.9271   0.8297   4.0796   1.3179   3.6680   2.2395   19.415   3.5239   17.800   5.6281 1.615335 6.640229 
1 1 1    3   38   28 o   24.715   3.4352   6.9162   1.1041   7.0164   1.8340   6.7645   2.7740   25.720   3.5653   23.710   5.8729 2.010654 6.870406 
1 1 1    3   38   29 o   14.686   4.0524   1.6900   1.2519   2.7955   1.8647  -0.5683   3.8093   15.628   5.1481   13.744   6.2599 1.883359 8.104893 
1 1 1    3   38   30 o   13.692   3.9032   1.6107   1.1544   1.7572   2.0521   1.4223   2.6388   13.554   5.2701   13.830   5.7591 -0.2768812 7.806479 
1 1 1    3   38   31 o   13.852   3.5900   2.0237   0.9473   1.0691   1.8125   3.0689   1.9845   11.832   4.8317   15.871   5.3109 -4.038632 7.179912 
1 1 1    3   38   32 o   13.902   3.3885   1.9332   0.8966   0.2703   1.7142   3.7571   1.8801   10.351   4.4854   17.454   5.0802 -7.102996 6.777030 
1 1 1    3   38   33 o   15.690   3.4151   2.9277   0.9416   4.1288   1.5114   0.9431   2.4975   18.782   4.1352   12.599   5.4363 6.183690 6.830277 
1 1 1    3   39    0 o   71.949   1.2169   51.815   1.7510   51.815   1.7510  ?   ?    71.949   1.2169  ?   ?       ?      ? 
1 1 1    3   39    1 o   51.559   1.5481   27.576   0.9512   29.528   1.4623   23.943   2.7218   54.308   1.3463   48.810   2.7881 5.497887 3.096147 
1 1 1    3   39    2 o   74.095   1.6126   54.837   1.4213   54.341   2.1228   55.843   4.3008   73.666   1.4408   74.525   2.8855 -0.8590317 3.225188 
1 1 1    3   39    3 o   12.327   3.2164   1.1255   0.6393   1.3855   0.8847   0.4485   2.3040   11.671   3.5083   12.982   5.3920 -1.310657 6.432883 
1 1 1    3   39    4 o   64.910   1.5561   41.625   1.1808   40.446   1.7326   44.148   3.7079   63.556   1.3631   66.264   2.7978 -2.707539 3.112207 
1 1 1    3   39    5 o   23.362   3.2212   6.8769   0.7251   8.2729   0.9892   3.0443   2.7156   28.732   1.7214   17.993   6.2082 10.73982 6.442422 
1 1 1    3   39    6 o   45.998   1.7362   21.035   0.8852   20.708   1.2626   21.802   2.9614   45.475   1.3882   46.522   3.1828 -1.047531 3.472366 
1 1 1    3   39    7 o   41.300   1.7761   17.987   0.8019   19.326   1.1704   15.074   2.5467   43.932   1.3321   38.668   3.2930 5.263561 3.552208 
1 1 1    3   39    8 o   23.938   2.6869   5.9582   0.6917   6.0488   0.9984   5.7539   2.2518   24.554   2.0331   23.323   4.9744 1.230747 5.373795 
1 1 1    3   39    9 o   76.449   1.6231   58.188   1.4896   57.124   2.2333   60.319   4.4728   75.509   1.4788   77.388   2.8899 -1.878899 3.246270 
1 1 1    3   39   10 o   47.033   1.7908   21.074   0.9531   19.243   1.3486   25.485   3.2502   43.820   1.5388   50.246   3.2343 -6.425724 3.581694 
1 1 1    3   39   11 o   57.359   1.8847   33.775   1.2371   34.926   1.8278   31.365   3.8277   59.030   1.5482   55.688   3.4367 3.341358 3.769368 
1 1 1    3   39   12 o   40.794   1.8807   16.237   0.8573   15.431   1.2165   18.162   2.9030   39.232   1.5504   42.356   3.4269 -3.123848 3.761324 
1 1 1    3   39   13 o   58.307   1.9660   35.231   1.2564   36.683   1.8155   31.970   4.0796   60.489   1.5007   56.124   3.6344 4.364979 3.932097 
1 1 1    3   39   14 o   34.472   2.8352   13.493   0.9450   15.188   1.3548   9.5846   3.1242   38.904   1.7411   30.039   5.3964 8.865231 5.670378 
1 1 1    3   39   15 o   12.484   3.5837   0.2931   0.9022   1.5176   1.1889  -3.5604   3.7417   12.453   4.1106   12.515   5.8715 -0.6218529E-01 7.167447 
1 1 1    3   39   16 o   18.914   3.6382   3.7697   0.9379   4.5588   1.3210   1.8371   3.2348   21.208   3.1143   16.621   6.5763 4.586996 7.276443 
1 1 1    3   39   17 o   34.249   3.1754   13.138   1.0306   14.266   1.4438   10.325   3.6004   37.666   1.9166   30.831   6.0547 6.835724 6.350847 
1 1 1    3   39   18 o   58.915   2.2181   36.506   1.5046   38.796   2.2579   31.930   4.5097   62.109   1.8177   55.721   4.0467 6.388023 4.436183 
1 1 1    3   39   19 o   43.924   1.6121   19.816   0.9460   21.344   1.6312   17.707   2.2518   46.060   1.7708   41.787   2.6944 4.273262 3.224150 
1 1 1    3   39   20 o   32.282   1.8756   10.579   0.8555   10.316   1.6589   10.860   1.7664   31.877   2.6020   32.687   2.7020 -0.8101559 3.751177 
1 1 1    3   39   21 o   32.613   2.1652   10.914   0.9263   11.019   1.5237   10.752   2.3624   32.975   2.3104   32.251   3.6625 0.7239037 4.330353 
1 1 1    3   39   22 o   37.527   1.9959   14.542   1.0333   15.710   1.8924   13.136   2.2764   39.317   2.4065   35.737   3.1848 3.579948 3.991816 
1 1 1    3   39   23 o   14.750   3.8379   2.0229   1.0507   2.2487   1.8770   1.7357   2.3869   14.882   5.1588   14.617   5.6838 0.2656965 7.675804 
1 1 1    3   39   24 o   24.042   2.9617   6.1027   0.9276   5.6371   1.5299   6.8198   2.3562   23.321   3.2800   24.763   4.9324 -1.442635 5.923413 
1 1 1    3   39   25 f   51.889   1.7827   27.186   1.2628   25.064   2.1443   30.225   3.0720   49.625   2.1605   54.153   2.8364 -4.528572 3.565491 
1 1 1    3   39   26 o   16.596   3.8794   3.0357   1.0198   2.6604   1.7050   3.5942   2.5375   15.467   4.9127   17.724   6.0054 -2.256320 7.758857 
1 1 1    3   39   27 o   17.584   3.5059   3.1861   0.7934   2.1750   1.1581   5.3852   2.5190   14.008   3.9587   21.161   5.7873 -7.152731 7.011719 
1 1 1    3   39   28 o   12.657   3.8220   0.3276   1.2342   1.5176   1.9569  -1.7050   3.3423   13.165   5.1407   12.149   5.6572 1.015700 7.644006 
1 1 1    3   39   29 o   21.506   3.5249   5.4966   1.0513   5.9627   1.9937   4.9766   2.2241   22.775   4.5379   20.238   5.3951 2.537102 7.049794 
1 1 1    3   39   30 o   21.873   3.6274   5.6758   1.0611   4.9336   1.7664   6.7922   2.6573   20.575   4.4197   23.172   5.7531 -2.597147 7.254796 
1 1 1    3   39   31 o   14.940   3.6843   2.5758   0.9368   2.2948   1.6251   2.9583   2.2118   14.147   4.8060   15.734   5.5855 -1.586890 7.368552 
1 1 1    3   39   32 o   13.822   3.8770   1.6648   1.1661   0.0614   2.0951   3.6772   2.6296   10.849   4.8158   16.794   6.0774 -5.944692 7.754093 
1 1 1    3   39   33 o   27.602   2.9731   8.2546   1.0814   5.9750   1.6865   12.328   3.0136   23.109   3.6491   32.095   4.6948 -8.986320 5.946176 
1 1 1    3   40    0 o   48.181   1.1540   23.237   1.1121   23.237   1.1121  ?   ?    48.181   1.1540  ?   ?       ?      ? 
1 1 1    3   40    1 o   70.269   1.6681   49.451   1.3218   49.244   1.9108   49.917   4.2885   70.126   1.3624   70.412   3.0453 -0.2860565 3.336138 
1 1 1    3   40    2 o   90.818   1.8366   85.693   1.9804   91.607   3.0351   74.588   5.6986   95.622   1.5870   86.015   3.3125 9.607468 3.673103 
1 1 1    3   40    3 o   12.803   3.1695   1.3835   0.5909   1.2810   0.8294   1.6374   2.0552   11.234   3.4009   14.373   5.3495 -3.139421 6.339068 
1 1 1    3   40    4 o   47.850   1.7139   23.050   0.9258   23.129   1.3425   22.874   2.9829   48.056   1.3968   47.645   3.1304 0.4112625 3.427845 
1 1 1    3   40    5 o   77.245   1.6371   59.168   1.5082   57.664   2.2456   62.242   4.5926   75.869   1.4799   78.621   2.9208 -2.751221 3.274295 
1 1 1    3   40    6 o   27.571   2.6844   7.0649   0.7617   6.3314   1.0230   9.2037   2.9829   25.118   2.0363   30.024   4.9676 -4.905787 5.368765 
1 1 1    3   40    7 f   66.143   1.6840   43.298   1.2234   42.314   1.7326   45.662   4.1626   64.998   1.3328   67.289   3.0930 -2.291290 3.367981 
1 1 1    3   40    8 o   41.611   2.0036   17.054   0.8681   16.567   1.1950   18.346   3.1734   40.662   1.4694   42.560   3.7281 -1.897514 4.007259 
1 1 1    3   40    9 o   29.799   2.6070   9.9332   0.7933   11.213   1.1674   7.2192   2.4760   33.436   1.7457   26.161   4.9132 7.274557 5.214095 
1 1 1    3   40   10 o   23.036   2.9437   4.8458   0.7540   3.7939   1.0476   7.5479   2.6911   19.404   2.6993   26.668   5.2320 -7.263763 5.887310 
1 1 1    3   40   11 o   31.567   2.5772   10.074   0.8955   10.015   1.2780   10.211   2.9921   31.574   2.0238   31.560   4.7404 0.1391411E-01 5.154352 
1 1 1    3   40   12 o   37.104   2.1911   12.962   0.8838   11.658   1.2196   16.395   3.2102   34.082   1.7892   40.126   4.0002 -6.043926 4.382119 
1 1 1    3   40   13 o   51.786   1.9326   29.121   1.1352   33.110   1.7357   21.581   3.2809   57.463   1.5103   46.108   3.5578 11.35503 3.865103 
1 1 1    3   40   14 o   69.196   1.8258   49.462   1.4837   51.757   2.2395   44.956   4.3960   71.826   1.5590   66.566   3.3020 5.259956 3.651532 
1 1 1    3   40   15 o   40.876   2.1531   14.541   0.9054   11.839   1.1950   22.988   3.7355   34.334   1.7403   47.419   3.9389 -13.08488 4.306223 
1 1 1    3   40   16 o   25.021   3.7298   7.5957   1.0288   9.0900   1.4531   3.9721   3.5236   30.012   2.4208   20.030   7.0560 9.982733 7.459693 
1 1 1    3   40   17 o   13.614   3.6548   0.9934   0.9798   2.1780   1.3824  -1.8893   3.3638   14.443   4.3942   12.785   5.8414 1.658308 7.309587 
1 1 1    3   40   18 o   15.179   3.7799   1.8398   0.9456   2.7003   1.2718  -0.6543   3.6864   15.877   4.0034   14.480   6.4127 1.396857 7.559741 
1 1 1    3   40   19 o   25.013   3.6988   7.0133   0.9510   7.3820   1.3056   6.0242   3.5021   26.991   2.4186   23.036   6.9911 3.955345 7.397653 
1 1 1    3   40   20 o   42.930   1.8573   19.265   1.0137   20.871   1.6558   16.730   2.6143   45.493   1.8198   40.366   3.2382 5.126842 3.714505 
1 1 1    3   40   21 o   11.157   3.4083   0.1444   0.8691   0.5130   1.2749  -0.6451   2.7310   10.050   4.0705   12.265   5.4678 -2.215466 6.816594 
1 1 1    3   40   22 o   19.538   3.1534   4.0015   0.9327   1.5360   1.6773   7.0902   2.1012   13.089   4.8405   25.986   4.0430 -12.89718 6.306852 
1 1 1    3   40   23 o   19.334   3.1922   4.3327   0.8358   5.3483   1.3087   2.5375   2.3132   22.812   2.8684   15.856   5.7038 6.956176 6.384383 
1 1 1    3   40   24 o   32.977   2.4731   11.216   1.1147   10.316   1.8985   12.497   2.7003   31.586   3.0052   34.368   3.9285 -2.781576 4.946157 
1 1 1    3   40   25 o   12.160   3.5887   0.7112   1.0087   0.8724   1.7388   0.4884   2.4023   11.746   4.7553   12.574   5.3760 -0.8280716 7.177337 
1 1 1    3   40   26 o   10.610   3.3797  -0.4497   0.9046   0.5284   1.2227  -3.2317   3.4775   9.7726   3.9758   11.448   5.4665 -1.675156 6.759429 
1 1 1    3   40   27 f   17.643   4.0333   3.4638   1.0977   2.3316   1.7910   5.2562   2.8355   14.647   5.0428   20.639   6.2960 -5.991318 8.066611 
1 1 1    3   40   28 o   23.570   3.5198   6.4162   1.1063   5.6893   1.8985   7.4312   2.6511   22.332   4.4075   24.809   5.4892 -2.476919 7.039690 
1 1 1    3   40   29 o   28.326   2.7895   8.7657   1.1045   6.9243   2.0337   10.955   2.4177   25.012   4.0653   31.639   3.8207 -6.627037 5.578910 
1 1 1    3   40   30 o   11.665   3.6654  -0.2490   1.1869  -1.6650   2.0429   1.7142   2.8324   9.0761   4.2784   14.253   5.9529 -5.177128 7.330819 
1 1 1    3   40   31 o   10.075   3.1521  -1.2974   1.0232  -4.2762   2.1228   1.4746   1.9753   7.4857   3.7160   12.663   5.0924 -5.177526 6.304119 
1 1 1    3   40   32 o   17.014   4.2907   3.8728   1.3022   3.9629   2.3716   3.7632   2.8877   17.274   5.8058   16.754   6.3194 0.5201225 8.581494 
1 1 1    3   41    0 o   14.066   2.6523   2.0552   0.7188   2.0552   0.7188  ?   ?    14.066   2.6523  ?   ?       ?      ? 
1 1 1    3   41    1 o   85.378   1.2953   73.000   2.2118   73.000   2.2118  ?   ?    85.378   1.2953  ?   ?       ?      ? 
1 1 1    3   41    2 o   57.995   1.8560   35.587   1.1625   38.249   1.6865   29.679   3.7417   61.795   1.3646   54.194   3.4521 7.601143 3.712033 
1 1 1    3   41    3 o   41.347   1.8423   18.698   0.8322   21.234   1.2442   13.575   2.5129   46.042   1.3511   36.652   3.4280 9.389969 3.684654 
1 1 1    3   41    4 o   33.882   2.0736   12.000   0.8086   12.804   1.2134   10.393   2.4238   35.736   1.6978   32.029   3.7838 3.706738 4.147201 
1 1 1    3   41    5 o   14.842   3.5000   1.8277   0.6797   1.2227   0.9308   3.4652   2.5190   11.176   3.6373   18.509   5.9809 -7.332067 7.000077 
1 1 1    3   41    6 o   35.652   2.0387   12.358   0.7761   11.753   1.0752   13.925   2.7894   34.242   1.5700   37.062   3.7631 -2.820164 4.077443 
1 1 1    3   41    7 o   11.353   3.1273   0.7663   0.6326   1.1151   0.8817  -0.1198   2.2395   10.734   3.5399   11.972   5.1565 -1.238142 6.254674 
1 1 1    3   41    8 o   44.844   2.1091   20.910   1.0033   21.762   1.4254   18.884   3.3884   46.591   1.5297   43.097   3.9312 3.494045 4.218294 
1 1 1    3   41    9 o   45.732   1.9986   21.540   1.0023   22.211   1.4438   20.017   3.2778   47.065   1.5339   44.399   3.6913 2.666016 3.997293 
1 1 1    3   41   10 o   52.618   2.0796   28.216   1.1377   28.548   1.5852   27.372   4.0305   53.363   1.4852   51.872   3.8850 1.490921 4.159218 
1 1 1    3   41   11 o   44.526   1.9367   20.626   1.0078   21.860   1.5237   18.214   2.9768   46.682   1.6320   42.370   3.5128 4.311337 3.873393 
1 1 1    3   41   12 o   36.058   2.4180   14.419   0.9167   16.282   1.3425   10.408   2.8907   40.278   1.6665   31.838   4.5398 8.439978 4.836011 
1 1 1    3   41   13 o   42.274   2.5282   17.038   1.0621   15.784   1.4162   20.801   4.2486   39.640   1.7863   44.907   4.7304 -5.266781 5.056451 
1 1 1    3   41   14 o   26.757   3.3185   8.3557   0.8972   9.5293   1.2872   5.6555   2.9614   30.769   2.0916   22.745   6.2988 8.024185 6.637049 
1 1 1    3   41   15 o   18.561   3.6415   3.6046   0.9460   4.5865   1.2995   0.9769   3.4775   21.252   3.0573   15.871   6.6102 5.381063 7.282931 
1 1 1    3   41   16 f   25.124   3.7295   8.3409   1.0077   10.469   1.3670   2.3716   3.8339   32.222   2.1213   18.027   7.1509 14.19476 7.458933 
1 1 1    3   41   17 o   21.953   4.0620   4.6408   1.0250   3.5604   1.4100   7.5172   3.7540   18.236   3.9763   25.671   7.0845 -7.434349 8.124076 
1 1 1    3   41   18 o   32.466   3.2625   10.689   0.9903   10.147   1.3210   12.313   3.9567   31.695   2.0838   33.236   6.1833 -1.541254 6.525033 
1 1 1    3   41   19 o   21.123   3.8753   5.0989   1.0553   6.0764   1.4500   2.4852   3.8769   24.369   2.9750   17.876   7.1569 6.493248 7.750574 
1 1 1    3   41   20 o   28.080   3.9949   7.9857   1.0774   7.1762   1.4193   10.537   4.4728   26.522   2.6756   29.638   7.5285 -3.115917 7.989805 
1 1 1    3   41   21 o   23.533   2.4832   6.0018   0.7527   6.9396   1.3363   4.7923   1.7234   26.081   2.5618   20.984   4.2547 5.097158 4.966468 
1 1 1    3   41   22 o   42.923   1.9458   18.842   1.1534   18.475   2.0398   19.320   2.6542   42.572   2.3957   43.273   3.0668 -0.7006264 3.891636 
1 1 1    3   41   23 o   11.950   3.6124   0.2604   1.0069   1.0015   1.4715  -1.3455   3.1887   11.472   4.4623   12.428   5.6820 -0.9557409 7.224753 
1 1 1    3   41   24 o   29.015   2.8424   8.9511   1.1568   8.3497   2.1197   9.6737   2.5467   28.057   3.7775   29.973   4.2483 -1.916473 5.684793 
1 1 1    3   41   25 o   17.783   3.4373   3.5194   1.0016   5.0842   1.4193  -0.2335   3.4038   22.012   3.2239   13.554   6.0717 8.457337 6.874504 
1 1 1    3   41   26 o   15.043   3.7039   2.3661   0.8890   2.0920   1.3701   2.8723   2.5313   13.816   4.4056   16.269   5.9553 -2.453568 7.407728 
1 1 1    3   41   27 o   16.515   4.0189   2.7570   1.1614   0.7434   1.9292   5.8030   2.9184   11.733   4.9074   21.297   6.3657 -9.564028 8.037724 
1 1 1    3   41   28 o   10.881   3.3299  -0.3457   1.0297   1.4070   1.9384  -2.3316   2.1965   12.759   5.0773   9.0024   4.3097 3.756603 6.659793 
1 1 1    3   41   29 o   21.536   3.4887   5.5151   1.0246   4.6664   1.8094   6.6232   2.3624   19.809   4.6431   23.262   5.2084 -3.452593 6.977473 
1 1 1    3   41   30 o   14.372   3.8365   2.2295   1.0610   2.6388   1.6712   1.5176   2.9061   14.846   4.8736   13.898   5.9265 0.9478540 7.673078 
1 1 1    3   41   31 o   17.917   4.2024   4.2285   1.2104   3.8738   2.0398   4.7462   2.9768   17.416   5.3456   18.418   6.4857 -1.002174 8.404768 
1 1 1    3   42    0 f   32.807   1.3484   10.783   0.8847   10.783   0.8847  ?   ?    32.807   1.3484  ?   ?       ?      ? 
1 1 1    3   42    1 f   21.085   2.0106   4.4636   0.8479   4.4636   0.8479  ?   ?    21.085   2.0106  ?   ?       ?      ? 
1 1 1    3   42    2 o   61.439   1.8337   38.749   1.2803   40.034   1.8831   36.019   3.9997   63.201   1.4898   59.677   3.3512 3.524845 3.667407 
1 1 1    3   42    3 o   22.714   3.2031   6.3072   0.7478   7.5602   1.0445   3.1488   2.6327   27.444   1.9029   17.983   6.1171 9.460976 6.406209 
1 1 1    3   42    4 o   16.589   3.0023   3.0145   0.6706   3.9444   0.9308   0.6175   2.3992   19.802   2.3503   13.376   5.5256 6.426604 6.004689 
1 1 1    3   42    5 o   17.259   3.1285   3.2031   0.6854   3.7878   0.9585   1.7357   2.4054   19.397   2.4706   15.120   5.7487 4.276573 6.257080 
1 1 1    3   42    6 o   13.893   3.0905   1.7975   0.6614   2.4207   0.9308   0.2673   2.2856   15.193   3.1672   12.593   5.3078 2.600373 6.180957 
1 1 1    3   42    7 o   39.202   2.0979   15.459   0.8922   15.369   1.2626   15.676   3.0413   39.145   1.6127   39.258   3.8734 -0.1130219 4.195712 
1 1 1    3   42    8 o   27.555   2.9746   7.3028   0.7800   6.6970   1.0353   9.1546   3.1642   25.819   2.0049   29.291   5.6012 -3.472452 5.949206 
1 1 1    3   42    9 o   42.012   2.3870   18.531   1.0124   19.323   1.4070   16.500   3.6096   43.890   1.6028   40.134   4.4969 3.755779 4.774027 
1 1 1    3   42   10 o   27.631   2.8681   7.5908   0.8176   7.1516   1.1336   8.7275   2.9338   26.664   2.1257   28.599   5.3278 -1.934763 5.736200 
1 1 1    3   42   11 o   42.440   2.2212   19.503   1.0350   21.602   1.5360   15.166   3.1734   46.389   1.6555   38.490   4.1224 7.899796 4.442381 
1 1 1    3   42   12 o   45.871   2.3978   20.796   1.0504   20.186   1.3947   22.656   4.2547   44.849   1.5549   46.893   4.5366 -2.044151 4.795646 
1 1 1    3   42   13 f   27.953   3.3512   8.9914   0.8386   9.7812   1.1336   6.7461   3.2225   31.193   1.8170   24.712   6.4514 6.481335 6.702399 
1 1 1    3   42   14 o   28.921   3.2454   8.3237   0.9885   7.6278   1.3763   10.098   3.5082   27.465   2.5055   30.376   5.9878 -2.911171 6.490878 
1 1 1    3   42   15 o   14.948   3.8477   1.7571   0.9807   2.4607   1.3640  -0.0430   3.4898   15.201   4.2961   14.695   6.3845 0.5060968 7.695383 
1 1 1    3   42   16 o   11.799   3.7643  -0.5237   0.9889  -1.1305   1.3824   1.0015   3.4744   7.8889   3.6598   15.709   6.5791 -7.820234 7.528502 
1 1 1    3   42   17 o   41.285   2.8620   17.988   1.2584   18.417   1.7879   16.970   4.2486   42.693   2.0939   39.876   5.3273 2.817837 5.724011 
1 1 1    3   42   18 o   11.394   3.6983  -0.6589   1.0523  -0.5161   1.4868  -1.0045   3.6004   9.0088   4.0248   13.780   6.2057 -4.770711 7.396600 
1 1 1    3   42   19 o   39.335   3.0511   16.645   1.2214   17.142   1.7050   15.391   4.3069   41.153   2.0715   37.518   5.7399 3.635426 6.102258 
1 1 1    3   42   20 o   28.375   3.9194   10.414   1.1935   12.641   1.7172   5.3391   3.9137   35.230   2.4372   21.520   7.4502 13.70971 7.838734 
1 1 1    3   42   21 o   29.306   3.9841   9.1249   1.1647   8.4756   1.5759   10.964   4.4636   28.748   2.7409   29.863   7.4820 -1.114801 7.968203 
1 1 1    3   42   22 o   13.251   4.0623   0.7357   0.9965   0.6175   1.3148   1.1059   4.1165   10.298   4.1491   16.203   6.9853 -5.905497 8.124680 
1 1 1    3   42   23 o   37.066   2.0173   14.240   1.0491   14.623   1.9784   13.809   2.2333   37.692   2.6244   36.440   3.0644 1.252018 4.034590 
1 1 1    3   42   24 f   13.322   3.7934   1.0999   1.0486   1.8801   1.5053  -0.6912   3.4560   13.391   4.6219   13.253   6.0164 0.1382427 7.586776 
1 1 1    3   42   25 o   13.843   3.4064   0.5884   1.0025  -2.4177   1.7203   4.7862   2.4023   7.6729   3.7066   20.012   5.7162 -12.33935 6.812783 
1 1 1    3   42   26 o   14.803   3.8714   2.0999   1.1570   3.3485   2.0367   0.4577   2.6788   16.816   5.3724   12.791   5.5757 4.024880 7.742823 
1 1 1    3   42   27 o   20.200   3.5882   5.0253   1.1632   7.1301   1.9876   2.0552   2.8047   25.539   3.8912   14.860   6.0299 10.67883 7.176493 
1 1 1    3   42   28 o   10.383   3.4714  -0.5177   0.9082  -0.2427   1.1950  -1.3885   3.7847   8.1310   3.6211   12.635   5.9238 -4.504350 6.942846 
1 1 1    3   42   29 o   11.206   3.3734   0.6234   0.8730   0.2028   1.4162   1.2995   2.2764   9.5094   4.0983   12.903   5.3593 -3.393121 6.746768 
1 1 1    3   42   30 o   28.399   2.8735   9.0227   1.1218   8.3159   1.9415   9.9901   2.6573   27.503   3.5297   29.294   4.5355 -1.791693 5.747083 
1 1 1    3   42   31 o   10.120   3.4471  -0.9402   1.0204  -0.8294   1.3885  -1.2472   3.8492   7.8704   3.6577   12.370   5.8440 -4.499113 6.894279 
1 1 1    3   43    0 o   28.544   1.6090   8.1715   0.9185   8.1715   0.9185  ?   ?    28.544   1.6090  ?   ?       ?      ? 
1 1 1    3   43    1 o   25.023   1.7065   6.2822   0.8540   6.2822   0.8540  ?   ?    25.023   1.7065  ?   ?       ?      ? 
1 1 1    3   43    2 o   56.894   1.2878   32.431   1.4653   32.431   1.4653  ?   ?    56.894   1.2878  ?   ?       ?      ? 
1 1 1    3   43    3 o   47.101   1.8968   22.451   0.9791   22.576   1.3978   22.158   3.2686   47.456   1.4727   46.747   3.4960 0.7083092 3.793569 
1 1 1    3   43    4 o   54.225   1.8490   29.616   1.1428   29.586   1.6650   29.682   3.6434   54.320   1.5326   54.130   3.3654 0.1898079 3.697921 
1 1 1    3   43    5 o   10.433   3.1777   0.1116   0.6747   0.5468   0.9093  -1.1397   2.6143   9.0945   3.5139   11.772   5.2956 -2.677529 6.355348 
1 1 1    3   43    6 o   84.607   1.7954   72.599   1.8401   73.608   2.8078   70.681   5.3391   85.656   1.6390   83.557   3.1949 2.098724 3.590770 
1 1 1    3   43    7 o   16.449   3.5728   2.5970   0.8262   3.3024   1.0998   0.4669   3.3208   17.789   3.2085   15.110   6.3848 2.678676 7.145594 
1 1 1    3   43    8 o   44.627   2.0066   19.887   1.0108   19.489   1.4561   20.791   3.3055   44.064   1.6523   45.189   3.6574 -1.124371 4.013297 
1 1 1    3   43    9 o   40.335   2.0465   15.548   0.9328   14.122   1.3179   19.000   3.1918   37.497   1.7573   43.173   3.6966 -5.675533 4.093009 
1 1 1    3   43   10 o   29.254   2.5924   8.5505   0.8084   8.3098   1.1274   9.1607   2.8570   28.745   1.9611   29.763   4.7995 -1.018158 5.184702 
1 1 1    3   43   11 o   26.429   3.3015   7.4575   0.8974   7.6032   1.2595   7.0963   3.1212   27.460   2.2934   25.397   6.1920 2.062498 6.603044 
1 1 1    3   43   12 o   26.054   3.1970   6.2978   0.8868   5.0964   1.2104   9.5908   3.3178   22.433   2.6977   29.675   5.7969 -7.241932 6.393918 
1 1 1    3   43   13 o   17.759   3.4846   3.2953   0.8987   4.3192   1.2534   0.7004   3.1764   20.604   3.0416   14.914   6.2704 5.689228 6.969191 
1 1 1    3   43   14 o   31.146   3.3684   9.3454   0.9552   8.4173   1.2442   12.414   4.1134   28.875   2.1544   33.418   6.3830 -4.543131 6.736753 
1 1 1    3   43   15 o   11.291   3.6767  -1.5153   0.8747  -2.6941   1.1643   2.0459   3.5174   5.5845   2.7686   16.998   6.8122 -11.41368 7.353300 
1 1 1    3   43   16 o   30.781   3.6904   11.983   1.0939   14.297   1.5667   6.6294   3.6250   37.609   2.0829   23.953   7.0807 13.65613 7.380711 
1 1 1    3   43   17 o   26.902   4.2979   9.0122   1.1389   10.085   1.4838   5.4682   4.8998   31.515   2.3541   22.290   8.2672 9.224710 8.595846 
1 1 1    3   43   18 f   28.173   3.8698   9.1830   1.0192   9.6676   1.3670   7.7629   4.0059   30.875   2.2138   25.470   7.4163 5.404829 7.739639 
1 1 1    3   43   19 o   32.239   3.7590   10.784   1.1174   10.067   1.4776   13.007   4.5834   31.454   2.3489   33.025   7.1416 -1.570923 7.517942 
1 1 1    3   43   20 o   15.279   4.2088   1.7276   1.1964   2.4453   1.6589  -0.1290   4.2916   15.079   4.8516   15.478   6.8787 -0.3994226 8.417515 
1 1 1    3   43   21 o   22.352   4.0531   6.0654   1.0050   6.8843   1.2810   3.0843   4.6633   25.939   2.4693   18.765   7.7210 7.173876 8.106247 
1 1 1    3   43   22 o   27.251   4.6489   7.7889   1.3166   6.3314   1.7388   12.334   5.4221   24.513   3.5466   29.988   8.5948 -5.475380 9.297748 
1 1 1    3   43   23 o   16.486   4.1708   2.3957   1.2286   3.6280   1.6251  -1.4223   5.0350   17.865   4.5378   15.107   6.9994 2.758271 8.341618 
1 1 1    3   43   24 o   17.554   3.4368   3.4918   0.8621   3.1242   1.4899   3.9967   2.0459   16.620   4.4088   18.488   5.2735 -1.867317 6.873693 
1 1 1    3   43   25 o   27.507   3.1437   8.5187   1.1368   8.7552   1.9784   8.1992   2.6726   28.647   3.4530   26.367   5.2545 2.280384 6.287486 
1 1 1    3   43   26 o   11.484   3.8185  -0.9249   1.2447  -1.2104   1.8033  -0.2888   4.0182   8.9103   4.1515   14.058   6.4100 -5.147839 7.636912 
1 1 1    3   43   27 o   18.181   3.5867   4.0651   0.9324   4.4267   1.4285   3.3853   2.6849   19.830   3.7387   16.532   6.1222 3.297421 7.173464 
1 1 1    3   43   28 f   16.144   4.1390   3.1179   1.2037   3.2993   2.0029   2.8447   3.0167   16.411   5.3355   15.877   6.3290 0.5336075 8.277933 
1 1 1    3   43   29 o   16.108   4.1409   3.2401   1.1863   2.9338   2.0060   3.6833   2.9030   15.430   5.3346   16.786   6.3348 -1.355822 8.281819 
1 1 1    3   43   30 o   16.753   3.7605   3.5645   1.0744   5.1395   2.1350   1.9692   2.1627   19.983   5.2672   13.522   5.3687 6.460767 7.521004 
1 1 1    3   44    0 o   36.848   1.3548   13.609   0.9984   13.609   0.9984  ?   ?    36.848   1.3548  ?   ?       ?      ? 
1 1 1    3   44    1 o   50.704   1.2299   25.759   1.2472   25.759   1.2472  ?   ?    50.704   1.2299  ?   ?       ?      ? 
1 1 1    3   44    2 o   29.819   1.5092   8.9180   0.9001   8.9180   0.9001  ?   ?    29.819   1.5092  ?   ?       ?      ? 
1 1 1    3   44    3 o   10.231   3.2271  -0.5078   0.8625  -0.0184   1.3148  -1.4408   2.5068   9.2940   3.9755   11.168   5.0844 -1.874372 6.454137 
1 1 1    3   44    4 f   20.158   3.3388   4.0436   0.7339   3.8154   1.0015   4.6694   2.7464   19.446   2.5750   20.870   6.1612 -1.424055 6.677649 
1 1 1    3   44    5 o   47.156   2.0742   21.027   1.0350   19.157   1.4131   26.146   3.8676   43.689   1.6172   50.622   3.8201 -6.932926 4.148326 
1 1 1    3   44    6 o   9.9058   3.2555  -1.2651   0.8752  -1.7541   1.2964  -0.2488   2.6941   6.9235   3.3136   12.888   5.6047 -5.964576 6.510962 
1 1 1    3   44    7 o   39.336   2.2769   15.293   0.9270   14.779   1.2718   16.675   3.4191   38.367   1.6574   40.306   4.2415 -1.939011 4.553845 
1 1 1    3   44    8 o   31.490   2.5783   10.142   0.8885   10.181   1.2687   10.052   2.9645   31.810   1.9942   31.170   4.7554 0.6407089 5.156597 
1 1 1    3   44    9 o   10.441   3.3903  -0.8061   0.8588  -1.1551   1.2196   0.0246   2.9030   7.2493   3.3917   13.632   5.8713 -6.382705 6.780573 
1 1 1    3   44   10 o   15.515   3.4364   2.2628   0.8491   3.2164   1.1889  -0.1198   2.9706   17.444   3.5310   13.586   5.8965 3.857570 6.872865 
1 1 1    3   44   11 o   34.326   2.6426   12.446   0.9704   12.973   1.3885   11.222   3.2225   35.892   1.9344   32.760   4.9184 3.131889 5.285137 
1 1 1    3   44   12 o   19.496   3.6533   4.0647   0.8968   4.4790   1.2472   3.0044   3.1918   20.976   2.9730   18.016   6.6744 2.960443 7.306545 
1 1 1    3   44   13 o   19.787   3.4323   4.5983   0.9552   6.4082   1.3087  -0.2918   3.5359   25.124   2.6044   14.450   6.3514 10.67394 6.864643 
1 1 1    3   44   14 o   19.297   4.0058   3.7103   0.9836   2.9399   1.4008   5.5265   3.3024   16.487   4.2282   22.107   6.8050 -5.620113 8.011592 
1 1 1    3   44   15 o   43.553   2.5860   18.109   1.2415   15.870   1.7203   23.916   4.4605   39.587   2.1728   47.519   4.6934 -7.931778 5.172003 
1 1 1    3   44   16 o   11.076   3.6567  -0.6840   0.9124   0.0645   1.1551  -3.4990   4.3438   8.7796   3.7399   13.373   6.2848 -4.593326 7.313359 
1 1 1    3   44   17 o   22.705   4.0792   4.9510   1.0494   3.4314   1.4346   9.0900   3.9076   17.750   4.1175   27.660   7.0430 -9.910559 8.158312 
1 1 1    3   44   18 o   21.391   3.7454   5.5630   0.9682   6.7246   1.2872   2.0367   3.9076   25.670   2.5071   17.112   7.0588 8.558329 7.490827 
1 1 1    3   44   19 o   12.463   3.8655  -0.2051   1.1768   1.0076   1.6312  -3.3454   4.2240   11.864   4.6776   13.061   6.1554 -1.197095 7.731073 
1 1 1    3   44   20 o   18.896   4.4459   3.3098   0.9509   2.3747   1.2104   6.7369   4.4360   14.705   4.0072   23.087   7.9376 -8.382751 8.891731 
1 1 1    3   44   21 f   23.567   4.4118   6.1277   1.1276   5.7078   1.4746   7.4926   4.7923   23.396   3.1513   23.738   8.2417 -0.3420143 8.823569 
1 1 1    3   44   22 o   16.243   4.5828   2.3568   1.2371   1.7818   1.6835   3.9506   4.6664   13.367   4.8601   19.119   7.7709 -5.751691 9.165586 
1 1 1    3   44   23 o   21.836   4.6874   5.1677   1.1651   4.3776   1.5053   7.8735   5.1548   19.925   3.9169   23.748   8.5173 -3.822746 9.374781 
1 1 1    3   44   24 o   16.310   4.0492   2.0033   1.3484   4.2117   1.7940  -4.6787   5.4282   19.017   4.7306   13.602   6.5730 5.415482 8.098338 
1 1 1    3   44   25 o   18.095   4.6310   3.4391   1.0574   2.7249   1.3332   6.1778   5.1118   15.422   4.2071   20.769   8.2513 -5.347627 9.261959 
1 1 1    3   44   26 o   15.217   3.8779   2.4457   0.9955   1.1919   1.5575   4.6664   2.7587   11.640   4.5766   18.793   6.2617 -7.153047 7.755894 
1 1 1    3   44   27 o   12.262   3.7335   0.5007   1.1672  -0.6113   2.0797   1.9231   2.6604   10.184   4.6349   14.341   5.8545 -4.156607 7.467088 
1 1 1    3   44   28 o   13.240   3.7188   1.6470   1.0682   2.3040   1.9139   0.8172   2.4177   14.127   5.1775   12.352   5.3396 1.774583 7.437605 
1 1 1    3   44   29 o   16.513   4.0993   3.2302   1.2259   1.1151   2.1074   6.1716   2.9307   12.176   5.1127   20.850   6.4091 -8.673631 8.198575 
1 1 1    3   45    0 o   7.0757   3.1101  -0.2120   0.8479  -0.2120   0.8479  ?   ?    7.0757   3.1101  ?   ?       ?      ? 
1 1 1    3   45    1 o   33.355   1.3953   11.158   0.9308   11.158   0.9308  ?   ?    33.355   1.3953  ?   ?       ?      ? 
1 1 1    3   45    2 o   15.267   2.9213   2.4361   0.8602   2.4361   0.8602  ?   ?    15.267   2.9213  ?   ?       ?      ? 
1 1 1    3   45    3 o   46.663   2.1648   22.705   1.0997   23.664   1.5852   20.533   3.5912   48.549   1.6325   44.778   4.0100 3.770580 4.329560 
1 1 1    3   45    4 f   20.330   3.2901   4.5574   0.7070   4.9336   0.9554   3.4867   2.7187   22.133   2.1583   18.526   6.2162 3.607048 6.580206 
1 1 1    3   45    5 o   65.346   1.9534   41.256   1.4447   38.157   2.0521   48.627   4.8814   61.637   1.6647   69.055   3.5345 -7.417858 3.906847 
1 1 1    3   45    6 o   57.882   2.1583   36.228   1.3013   39.349   1.8647   29.018   4.3069   62.614   1.4890   53.150   4.0517 9.464249 4.316667 
1 1 1    3   45    7 o   20.711   3.5649   5.1519   0.8270   6.3037   1.0691   1.2165   3.6526   25.007   2.1375   16.416   6.8019 8.591049 7.129836 
1 1 1    3   45    8 o   25.499   3.2588   6.6257   0.8805   6.2638   1.2319   7.5325   3.0874   24.887   2.4749   26.111   6.0294 -1.224007 6.517547 
1 1 1    3   45    9 o   18.980   3.8218   3.4354   0.8273   2.9123   1.1059   4.9889   3.2840   16.580   3.4494   21.380   6.8209 -4.800156 7.643509 
1 1 1    3   45   10 o   20.352   3.6074   4.3423   0.8540   4.3745   1.1796   4.2578   3.0935   20.742   2.8436   19.962   6.6308 0.7801971 7.214823 
1 1 1    3   45   11 o   28.607   3.3136   6.8816   1.0399   4.2025   1.3885   14.872   4.1411   19.921   3.6187   37.292   5.5521 -17.37169 6.627297 
1 1 1    3   45   12 o   29.845   2.7145   8.4616   0.9198   7.2561   1.2902   11.455   3.2041   26.754   2.4113   32.936   4.8641 -6.182825 5.428954 
1 1 1    3   45   13 o   13.729   3.9292   1.1805   0.9223   1.2933   1.2349   0.8479   3.6434   11.787   4.1747   15.672   6.6579 -3.884410 7.858497 
1 1 1    3   45   14 o   27.411   4.1520   9.0471   1.0948   9.8304   1.4500   6.6324   4.4698   31.118   2.3298   23.704   7.9705 7.413889 8.304005 
1 1 1    3   45   15 o   13.709   3.5667   1.3045   0.8408   2.1658   1.1028  -1.4592   3.5389   14.176   3.8082   13.242   6.0320 0.9332266 7.133491 
1 1 1    3   45   16 f   14.633   4.0168   1.5503   1.0254   2.1012   1.3793  -0.0461   3.9967   14.058   4.4123   15.208   6.7135 -1.150110 8.033624 
1 1 1    3   45   17 o   15.307   3.8756   2.0798   0.8664   2.3501   1.1274   1.1827   3.7417   14.703   3.8055   15.910   6.7528 -1.207679 7.751253 
1 1 1    3   45   18 o   16.457   3.8484   2.3759   1.1139   3.8861   1.4991  -1.9907   4.3346   18.821   4.0967   14.093   6.5160 4.728198 7.696842 
1 1 1    3   45   19 o   23.933   4.1072   6.9463   1.0436   7.5233   1.3670   5.0842   4.4114   27.084   2.5237   20.783   7.8171 6.301643 8.214396 
1 1 1    3   45   20 o   18.461   4.5990   2.8330   1.0945   0.9738   1.4346   8.8166   4.6172   11.266   4.4011   25.655   8.0768 -14.38929 9.198039 
1 1 1    3   45   21 o   9.5932   3.3551  -2.5904   1.0612  -1.1643   1.3793  -7.3482   4.6019   7.6890   3.5997   11.497   5.6629 -3.808402 6.710155 
1 1 1    3   45   22 o   17.347   4.6321   2.7269   0.9771   2.0767   1.2042   5.5235   5.1794   13.721   4.0867   20.974   8.3142 -7.252764 9.264229 
1 1 1    3   45   23 o   17.339   3.6922   2.0294   1.4141   5.8583   1.9292  -8.4818   5.2961   22.709   4.4048   11.969   5.9268 10.73995 7.384431 
1 1 1    3   45   24 o   18.436   4.4225   3.8766   1.2416   4.3100   1.6128   2.4269   5.3944   19.401   4.2719   17.472   7.7450 1.928408 8.844996 
1 1 1    3   45   25 o   23.085   4.2659   6.9877   1.0894   7.2899   1.3824   5.8644   5.1395   26.371   2.6211   19.800   8.1193 6.570459 8.531873 
1 1 1    3   45   26 o   14.198   3.9515   0.4518   1.4087   3.2717   1.9384  -7.0472   5.1548   16.407   5.2411   11.990   5.9151 4.417092 7.902962 
1 1 1    3   45   27 o   14.534   4.4678   1.6852   1.3968   1.8217   1.8616   1.2749   5.5941   13.140   5.0393   15.928   7.3789 -2.787745 8.935537 
1 1 1    3   45   28 o   12.068   3.6105   0.8315   0.9590  -0.2150   1.4899   2.7218   2.6911   9.0017   4.0251   15.135   5.9951 -6.133242 7.220956 
1 1 1    3   46    0 o   47.178   1.2502   22.318   1.1796   22.318   1.1796  ?   ?    47.178   1.2502  ?   ?       ?      ? 
1 1 1    3   46    1 o   13.642   3.2132   1.9692   0.8632   1.9692   0.8632  ?   ?    13.642   3.2132  ?   ?       ?      ? 
1 1 1    3   46    2 o   51.922   1.3904   27.052   1.4438   27.052   1.4438  ?   ?    51.922   1.3904  ?   ?       ?      ? 
1 1 1    3   46    3 o   8.1241   3.3720   0.1812   0.9001   0.1812   0.9001  ?   ?    8.1241   3.3720  ?   ?       ?      ? 
1 1 1    3   46    4 o   30.799   2.6159   9.0554   0.8559   8.1838   1.1704   11.428   3.1857   28.496   2.0537   33.102   4.8119 -4.606068 5.231771 
1 1 1    3   46    5 o   31.810   3.2132   11.004   0.9158   11.369   1.2319   9.9441   3.5697   33.612   1.8325   30.008   6.1596 3.603909 6.426387 
1 1 1    3   46    6 o   16.014   3.7588   1.9716   0.7622   0.8847   1.0168   5.2255   3.0443   10.282   3.7734   21.745   6.5021 -11.46244 7.517661 
1 1 1    3   46    7 o   15.644   3.9107   2.0269   0.7898   1.5114   1.0383   3.6649   3.2993   12.153   3.8310   19.134   6.8189 -6.980970 7.821372 
1 1 1    3   46    8 o   34.215   2.8743   12.157   0.9212   12.190   1.2288   12.058   3.6803   34.795   1.7658   33.636   5.4708 1.159027 5.748661 
1 1 1    3   46    9 f   34.997   2.7945   12.669   1.0466   12.650   1.4776   12.715   3.5881   35.390   2.0876   34.603   5.1846 0.7869415 5.589101 
1 1 1    3   46   10 o   24.766   3.8349   5.0170   0.9208   3.0689   1.1735   12.116   4.2762   16.956   3.5724   32.576   6.7869 -15.61946 7.669700 
1 1 1    3   46   11 o   14.881   3.9475   1.5940   0.8981   0.6267   1.2442   4.1042   3.2287   10.220   4.0674   19.542   6.7667 -9.322381 7.895079 
1 1 1    3   46   12 o   17.791   3.6907   3.3707   0.8951   3.6864   1.2626   2.6020   3.0751   18.601   3.5219   16.981   6.4870 1.620144 7.381380 
1 1 1    3   46   13 o   20.633   3.3560   5.2549   1.0095   7.6339   1.4193  -0.6052   3.4959   27.369   2.5929   13.897   6.1910 13.47206 6.712004 
1 1 1    3   46   14 f   12.885   3.7122   0.9515   0.8205   1.2872   1.0691  -0.1567   3.5297   11.443   3.8980   14.327   6.3189 -2.884005 7.424496 
1 1 1    3   46   15 o   17.200   4.6307   2.4989   1.0908   1.8831   1.4070   4.6234   4.8538   13.490   4.4718   20.910   8.1103 -7.419758 9.261469 
1 1 1    3   46   16 f   15.791   4.2373   2.1427   1.0506   2.2303   1.4008   1.8801   4.2025   14.375   4.4335   17.207   7.2223 -2.831552 8.474502 
1 1 1    3   46   17 o   29.217   4.3005   8.5603   1.1781   7.2038   1.5237   13.185   5.1947   26.430   2.8826   32.005   8.1036 -5.574947 8.601018 
1 1 1    3   46   18 o   14.038   3.7753   0.8682   1.0321   2.5129   1.3056  -5.3391   4.9275   15.062   4.1860   13.014   6.2841 2.048398 7.550649 
1 1 1    3   46   19 o   13.979   4.4809  -0.1446   1.0886  -1.5084   1.3793   4.9613   5.1640   7.3437   3.4831   20.615   8.2572 -13.27095 8.961727 
1 1 1    3   46   20 o   10.266   3.6494  -2.5222   1.1064  -1.3855   1.3793  -7.1301   5.5910   7.4524   3.5137   13.079   6.3974 -5.626982 7.298795 
1 1 1    3   46   21 o   16.401   4.4949   2.5900   1.2073   2.0613   1.6742   3.9567   4.3284   13.942   4.8684   18.860   7.5575 -4.917661 8.989809 
1 1 1    3   46   22 o   17.257   4.4862   3.2596   1.3126   3.4806   1.8340   2.7034   4.6172   17.175   5.0235   17.338   7.4342 -0.1622772 8.972326 
1 1 1    3   46   23 o   15.405   4.1474   2.1839   1.1469   2.8355   1.5206   0.1843   4.6664   15.627   4.5755   15.183   6.9186 0.4442625 8.294714 
1 1 1    3   46   24 o   22.707   4.1759   6.9487   1.1961   7.7291   1.5667   4.4298   5.0565   27.010   2.9003   18.404   7.8319 8.605303 8.351704 
1 1 1    3   46   25 o   12.312   4.0923  -0.5417   1.3493   0.1690   1.7848  -2.7433   5.5296   10.435   4.5500   14.189   6.8034 -3.753448 8.184634 
1 1 1    3   46   26 o   14.918   4.2347   2.2472   1.2326   2.5344   1.7019   1.4930   4.4698   14.561   4.9182   15.276   6.8951 -0.7148476 8.469457 
1 1 1    3   46   27 o   15.569   4.5874   2.3324   1.5523   3.0198   2.0644   0.2488   6.2577   15.525   5.4074   15.614   7.4119 -0.8926392E-01 9.174783 
1 1 1    3   47    0 o   18.294   2.4601   3.3884   0.9001   3.3884   0.9001  ?   ?    18.294   2.4601  ?   ?       ?      ? 
1 1 1    3   47    1 o   30.601   1.6263   9.4157   0.9953   9.4157   0.9953  ?   ?    30.601   1.6263  ?   ?       ?      ? 
1 1 1    3   47    2 o   17.777   2.5661   3.2041   0.9124   3.2041   0.9124  ?   ?    17.777   2.5661  ?   ?       ?      ? 
1 1 1    3   47    3 o   43.329   1.3152   18.844   1.1397   18.844   1.1397  ?   ?    43.329   1.3152  ?   ?       ?      ? 
1 1 1    3   47    4 o   20.754   3.9361   4.5509   0.8492   4.7770   1.0752   3.7018   4.0397   21.709   2.4763   19.799   7.4725 1.910772 7.872113 
1 1 1    3   47    5 o   14.849   3.9913   1.5570   0.8609   0.8141   1.1520   3.7540   3.4068   10.423   3.9738   19.275   6.9231 -8.852293 7.982524 
1 1 1    3   47    6 o   25.664   3.2323   5.1772   0.8601   2.8877   1.1121   12.995   3.7970   16.464   3.4842   34.865   5.4453 -18.40084 6.464626 
1 1 1    3   47    7 o   20.464   3.7748   3.8482   1.0749   1.2841   1.6097   9.0010   3.2348   12.526   4.7200   28.402   5.8921 -15.87632 7.549512 
1 1 1    3   47    8 o   14.964   4.0387   1.7504   0.8768   1.6374   1.1428   2.1228   3.7663   12.609   4.0238   17.318   7.0039 -4.709597 8.077460 
1 1 1    3   47    9 o   12.622   3.7362   0.7218   0.8157   0.2949   1.0998   1.9476   3.1580   9.0544   3.7408   16.189   6.4686 -7.134968 7.472372 
1 1 1    3   47   10 o   37.373   2.8118   15.005   1.0668   15.569   1.4899   13.584   3.7571   39.259   1.8975   35.486   5.2937 3.773335 5.623535 
1 1 1    3   47   11 o   15.974   3.2168   2.2949   0.9078   4.0796   1.2472  -2.4791   3.3362   19.920   3.1306   12.028   5.6205 7.892567 6.433531 
1 1 1    3   47   12 o   12.082   3.9868  -0.6719   1.0719  -0.9277   1.4223   0.1106   4.3499   8.2282   3.7756   15.935   7.0230 -7.706652 7.973566 
1 1 1    3   47   13 o   16.310   4.2797   2.2950   0.9905   1.6435   1.3271   4.2117   3.9045   12.780   4.3430   19.840   7.3756 -7.059877 8.559317 
1 1 1    3   47   14 o   22.753   3.7671   6.5736   1.0693   8.2606   1.4653   2.0183   3.9567   28.421   2.5779   17.086   7.0794 11.33483 7.534206 
1 1 1    3   47   15 o   13.792   4.1538   0.9715   1.0444   1.0322   1.3763   0.7803   4.3315   11.340   4.3376   16.243   7.0852 -4.902680 8.307548 
1 1 1    3   47   16 o   25.691   4.2039   7.4210   1.1617   7.1639   1.5821   8.1316   4.3715   26.295   3.0083   25.086   7.8512 1.209007 8.407774 
1 1 1    3   47   17 o   20.904   4.4798   3.7277   1.1519   1.1028   1.5299   11.729   4.6633   11.739   4.5532   30.070   7.7163 -18.33067 8.959569 
1 1 1    3   47   18 o   18.070   4.3519   3.5541   1.1582   3.4714   1.6097   3.7663   4.1288   17.480   4.5580   18.661   7.4150 -1.181347 8.703896 
1 1 1    3   47   19 o   11.990   3.8231  -0.0774   1.0765   0.5038   1.4531  -1.7388   4.1533   10.359   4.2910   13.621   6.3286 -3.262426 7.646104 
1 1 1    3   47   20 o   12.752   4.2061  -0.7580   1.2070  -2.0029   1.6251   2.8355   4.6909   7.6928   3.6886   17.811   7.5604 -10.11852 8.412169 
1 1 1    3   47   21 o   11.675   3.8758  -1.1879   1.1698   0.5100   1.4408  -8.5186   6.2208   10.234   4.2582   13.116   6.4774 -2.881627 7.751658 
1 1 1    3   47   22 o   13.287   3.8936   0.8696   1.0158   1.8432   1.2780  -2.9030   4.9521   12.930   4.2619   13.645   6.5176 -0.7150497 7.787291 
1 1 1    3   47   23 o   19.948   5.0375   4.3927   1.4101   1.6067   1.9169   12.144   5.3330   12.928   5.0791   26.968   8.7011 -14.04006 10.07505 
1 1 1    3   47   24 o   25.471   4.6347   7.3745   1.3359   5.0657   1.8248   13.683   4.9859   20.788   4.5155   30.155   8.0953 -9.367601 9.269500 
1 1 1    3   47   25 o   13.175   3.9536   0.9201   1.1446   1.8555   1.4930  -2.1535   4.9060   12.898   4.5880   13.452   6.4401 -0.5542784 7.907268 
1 1 1    3   47   26 o   12.274   3.9895   0.3694   1.1432   0.5652   1.4899  -0.2765   4.9121   10.216   4.2948   14.332   6.7245 -4.115770 7.979030 
1 1 1    3   48    0 o   22.529   2.1135   5.1302   0.9523   5.1302   0.9523  ?   ?    22.529   2.1135  ?   ?       ?      ? 
1 1 1    3   48    1 o   21.265   2.0514   4.5681   0.8724   4.5681   0.8724  ?   ?    21.265   2.0514  ?   ?       ?      ? 
1 1 1    3   48    2 o   31.345   1.7053   9.8949   1.0691   9.8949   1.0691  ?   ?    31.345   1.7053  ?   ?       ?      ? 
1 1 1    3   48    3 o   21.889   2.2174   4.8507   0.9708   4.8507   0.9708  ?   ?    21.889   2.2174  ?   ?       ?      ? 
1 1 1    3   48    4 o   14.517   3.1566   2.2426   0.8909   2.2426   0.8909  ?   ?    14.517   3.1566  ?   ?       ?      ? 
1 1 1    3   48    5 o   23.365   3.3693   5.8776   0.8082   5.8767   1.1090   5.8798   2.9798   24.070   2.3037   22.660   6.3326 1.409985 6.738595 
1 1 1    3   48    6 o   20.209   3.6625   4.4211   0.8394   4.6080   1.1244   3.8707   3.3116   21.260   2.6442   19.158   6.8312 2.102592 7.325089 
1 1 1    3   48    7 f   14.375   3.8976   1.5259   0.8262   1.8033   1.0445   0.4762   3.9537   13.020   3.7856   15.730   6.8142 -2.709672 7.795123 
1 1 1    3   48    8 o   12.078   3.7378   0.2019   0.9124  -0.1874   1.2626   1.2165   3.2901   8.7211   3.8145   15.435   6.4291 -6.713456 7.475537 
1 1 1    3   48    9 o   9.9438   3.3486  -1.9182   1.0539  -0.7834   1.4838  -4.7002   3.6372   8.6289   3.9239   11.259   5.4273 -2.629754 6.697213 
1 1 1    3   48   10 o   21.874   4.0027   4.8391   0.9449   4.3100   1.2503   6.4758   3.8676   20.466   3.0546   23.282   7.3997 -2.815809 8.005436 
1 1 1    3   48   11 o   29.202   3.9455   8.5175   1.0586   7.5018   1.3732   11.935   4.6203   27.107   2.5329   31.298   7.4735 -4.190351 7.891084 
1 1 1    3   48   12 o   11.064   3.5388  -0.5799   1.0063   0.2949   1.4008  -2.8109   3.5727   9.9548   4.1737   12.174   5.7160 -2.218926 7.077588 
1 1 1    3   48   13 o   24.970   4.3029   6.6659   1.1260   6.1010   1.4930   8.3988   4.5803   24.290   3.0733   25.650   8.0384 -1.360666 8.605833 
1 1 1    3   48   14 o   20.927   4.5672   4.8648   1.2513   5.1456   1.6343   3.9475   5.3391   21.769   3.8945   20.086   8.2625 1.683022 9.134308 
1 1 1    3   48   15 o   53.231   2.5317   30.215   1.4905   30.846   2.1627   28.815   4.7954   55.093   1.9628   51.369   4.6676 3.723679 5.063469 
1 1 1    3   48   16 o   14.192   4.4417   0.7366   1.1697   1.2411   1.4469  -1.3916   6.1041   11.861   4.4734   16.523   7.6749 -4.662071 8.883449 
1 1 1    3   48   17 f   16.202   4.3356   2.4629   1.1440   2.7034   1.5176   1.7265   4.6479   15.478   4.5830   16.926   7.3612 -1.447598 8.671290 
1 1 1    3   48   18 o   17.306   4.5709   3.0288   1.2525   2.9553   1.6927   3.2379   4.8169   16.116   4.8543   18.497   7.7466 -2.381592 9.141864 
1 1 1    3   48   19 o   16.801   4.6963   2.1710   1.2470   0.2427   1.6804   7.7199   4.8353   10.439   4.4808   23.163   8.2549 -12.72391 9.392610 
1 1 1    3   48   20 o   14.111   4.1944   1.2601   1.2209   1.8493   1.6404  -0.4547   4.7739   13.288   4.8009   14.933   6.8792 -1.645262 8.388835 
1 1 1    3   48   21 o   11.993   3.9564  -0.4887   1.1744  -1.3148   1.6374   1.6067   4.1533   8.2904   3.8885   15.696   6.8915 -7.406009 7.912845 
1 1 1    3   48   22 o   13.053   4.3298   0.4299   1.1294  -0.1782   1.4223   2.7740   5.4835   8.9475   3.9702   17.158   7.6958 -8.210793 8.659531 
1 1 1    3   48   23 o   14.663   4.4058   1.6841   1.1650   1.8616   1.4561   0.9738   5.8276   12.996   4.5400   16.329   7.5520 -3.333071 8.811584 
1 1 1    3   48   24 o   10.920   4.5530   0.7526   1.6527   0.7526   1.6527  ?   ?    10.920   4.5530  ?   ?       ?      ? 
1 1 1    3   48   25 o   12.391   5.0493   1.3548   1.9753   1.3548   1.9753  ?   ?    12.391   5.0493  ?   ?       ?      ? 
1 1 1    3   49    0 o   8.2643   3.4026   0.2519   0.9062   0.2519   0.9062  ?   ?    8.2643   3.4026  ?   ?       ?      ? 
1 1 1    3   49    1 o   7.8694   3.3089   0.1167   0.8847   0.1167   0.8847  ?   ?    7.8694   3.3089  ?   ?       ?      ? 
1 1 1    3   49    2 o   10.230   3.3822   1.0383   0.8049   1.0383   0.8049  ?   ?    10.230   3.3822  ?   ?       ?      ? 
1 1 1    3   49    3 o   12.960   3.4810   1.7971   0.9216   1.7971   0.9216  ?   ?    12.960   3.4810  ?   ?       ?      ? 
1 1 1    3   49    4 o   11.106   3.7379   1.2165   0.9830   1.2165   0.9830  ?   ?    11.106   3.7379  ?   ?       ?      ? 
1 1 1    3   49    5 o   12.838   3.6326   0.8585   0.7864   1.5114   0.9892  -1.6742   3.8369   12.032   3.7285   13.643   6.2354 -1.610286 7.265164 
1 1 1    3   49    6 o   20.852   3.7053   4.8631   0.8970   5.2255   1.2196   3.8554   3.3915   22.613   2.6967   19.092   6.9025 3.520983 7.410580 
1 1 1    3   49    7 o   15.100   3.8019   2.0891   0.8352   1.7910   1.1581   2.8600   2.9952   13.021   4.0344   17.179   6.4453 -4.158569 7.603825 
1 1 1    3   49    8 o   12.240   3.7730   0.3553   0.9429   0.6175   1.2718  -0.3963   3.6465   10.227   4.0971   14.252   6.3369 -4.025779 7.546082 
1 1 1    3   49    9 o   15.066   4.1022   1.7085   0.8927   0.9462   1.1827   4.0550   3.6403   10.737   4.0458   19.395   7.1375 -8.657942 8.204408 
1 1 1    3   49   10 o   12.345   3.6278   0.6326   0.9134   1.2564   1.2595  -1.0138   3.3239   11.656   4.2072   13.034   5.9112 -1.377610 7.255507 
1 1 1    3   49   11 o   19.186   3.7439   1.9090   1.0385  -1.4469   1.4100   11.290   3.9414   7.5567   3.5599   30.815   6.5875 -23.25855 7.487847 
1 1 1    3   49   12 o   12.627   3.4995   0.2317   1.0586   2.2641   1.5514  -4.1349   3.3331   14.490   4.6947   10.765   5.1909 3.724688 6.999017 
1 1 1    3   49   13 o   13.526   3.9353   1.0461   1.0464   1.6220   1.4254  -0.5437   3.9352   12.735   4.4877   14.317   6.4657 -1.582231 7.870513 
1 1 1    3   49   14 o   15.058   4.3000   1.7699   1.0469   1.2104   1.4008   3.4253   4.1441   11.714   4.4052   18.402   7.3861 -6.688550 8.600055 
1 1 1    3   49   15 o   13.766   4.4530   0.1168   1.1276  -0.9247   1.4408   3.8676   5.1886   8.1880   3.7747   19.344   8.0665 -11.15553 8.906004 
1 1 1    3   49   16 o   31.020   3.9184   11.202   1.1640   11.330   1.5913   10.853   4.3346   33.211   2.3958   28.830   7.4617 4.380627 7.836852 
1 1 1    3   49   17 o   15.763   4.3832   2.2819   1.1323   1.7818   1.5483   3.6434   4.2148   13.158   4.6730   18.368   7.4172 -5.210276 8.766482 
1 1 1    3   49   18 f   16.419   4.7844   2.4377   1.3019   2.2088   1.6620   3.2655   6.0088   14.149   4.8591   18.689   8.2432 -4.539787 9.568730 
1 1 1    3   49   19 o   15.170   4.4887   1.8015   1.2688   2.0521   1.6404   0.9462   5.6003   13.717   4.8162   16.623   7.5762 -2.906636 8.977475 
1 1 1    3   49   20 o   20.261   4.3439   5.0344   1.3621   5.9689   1.7664   1.8862   5.9505   23.351   3.7823   17.170   7.8213 6.180750 8.687799 
1 1 1    3   49   21 o   13.971   4.2095   1.3816   1.2668   1.7326   1.7449   0.4516   4.6234   12.980   4.9075   14.961   6.8408 -1.980995 8.419042 
1 1 1    3   49   22 o   22.440   3.7306   5.5450   1.6742   5.5450   1.6742  ?   ?    22.440   3.7306  ?   ?       ?      ? 
1 1 1    3   49   23 o   19.648   4.7426   5.2720   1.4949   5.2593   2.0675   5.3053   5.3975   20.596   5.0508   18.699   8.0286 1.896626 9.485207 
1 1 1    3   49   24 o   8.2121   3.7576  -0.6083   1.3978  -0.6083   1.3978  ?   ?    8.2121   3.7576  ?   ?       ?      ? 
1 1 1    3   50    0 o   16.152   2.9531   2.7587   0.9185   2.7587   0.9185  ?   ?    16.152   2.9531  ?   ?       ?      ? 
1 1 1    3   50    1 o   16.183   2.4773   2.6696   0.8018   2.6696   0.8018  ?   ?    16.183   2.4773  ?   ?       ?      ? 
1 1 1    3   50    2 o   30.316   1.7227   9.2774   1.0445   9.2774   1.0445  ?   ?    30.316   1.7227  ?   ?       ?      ? 
1 1 1    3   50    3 o   8.1012   3.5032  -0.0614   1.0414  -0.0614   1.0414  ?   ?    8.1012   3.5032  ?   ?       ?      ? 
1 1 1    3   50    4 o   9.8092   3.5605   0.8479   0.9032   0.8479   0.9032  ?   ?    9.8092   3.5605  ?   ?       ?      ? 
1 1 1    3   50    5 o   10.903   3.8466   1.1213   1.0476   1.1213   1.0476  ?   ?    10.903   3.8466  ?   ?       ?      ? 
1 1 1    3   50    6 o   32.780   3.9345   12.916   1.0080   13.673   1.2995   10.294   4.4943   36.782   1.7664   28.777   7.6681 8.005341 7.868942 
1 1 1    3   50    7 o   12.516   3.6638   0.8194   0.8411   1.1520   1.1182  -0.1905   3.3946   11.114   3.9689   13.917   6.1597 -2.802868 7.327561 
1 1 1    3   50    8 o   11.810   3.3148   0.0543   0.8832   1.7480   1.1766  -5.0442   3.5420   12.858   4.0808   10.763   5.2249 2.095455 6.629683 
1 1 1    3   50    9 o   21.129   3.9746   4.9232   1.0395   4.6234   1.4838   5.6248   3.4714   20.688   3.7217   21.571   7.0241 -0.8829861 7.949141 
1 1 1    3   50   10 o   16.481   4.4637   1.6187   1.0552  -0.1475   1.3793   7.3697   4.4913   9.0979   3.9831   23.863   7.9896 -14.76547 8.927423 
1 1 1    3   50   11 o   17.294   4.4089   2.8661   1.0315   2.1565   1.3670   5.0473   4.2025   14.057   4.3887   20.532   7.6481 -6.474912 8.817863 
1 1 1    3   50   12 o   26.179   4.5811   8.6046   1.2371   9.1330   1.5821   6.7092   5.6740   29.759   2.6581   22.598   8.7681 7.161144 9.162148 
1 1 1    3   50   13 o   25.074   4.0742   6.9716   1.0844   6.4358   1.4684   8.4849   4.1472   24.860   2.9534   25.289   7.5944 -0.4292717 8.148490 
1 1 1    3   50   14 o   24.136   4.4643   6.1057   1.1565   4.8937   1.5237   9.9226   4.7985   21.487   3.5456   26.785   8.1943 -5.297352 8.928521 
1 1 1    3   50   15 o   20.939   4.8221   5.0271   1.3442   4.9213   1.7480   5.3791   5.8184   20.938   4.3216   20.941   8.6217 -0.3038406E-02 9.644149 
1 1 1    3   50   16 o   12.599   4.2311  -1.7795   1.1520  -3.6035   1.5053   4.1687   4.9091   6.1583   3.0669   19.039   7.8869 -12.88092 8.462250 
1 1 1    3   50   17 o   15.855   4.5531   2.2884   1.2072   2.1965   1.5575   2.6051   5.3668   14.026   4.7050   17.684   7.7964 -3.657791 9.106112 
1 1 1    3   50   18 o   14.387   4.3931   0.3589   1.1437  -1.6620   1.5176   6.5403   4.6418   7.5832   3.6188   21.190   8.0064 -13.60702 8.786233 
1 1 1    3   50   19 o   20.013   4.6585   5.0375   1.2967   4.4605   1.7695   6.6202   4.8538   19.380   4.6232   20.645   8.0891 -1.264542 9.317090 
1 1 1    3   50   20 o   13.233   4.0042   0.3835   1.3014   1.9476   1.7510  -4.1441   5.0688   13.465   4.9507   13.002   6.2948 0.4629908 8.008376 
1 1 1    3   50   21 o   11.786   4.1557  -1.1547   1.2304  -1.5176   1.5391   0.2918   6.1348   7.7099   3.6674   15.861   7.4584 -8.151279 8.311305 
1 1 1    3   50   22 o   18.050   4.8184   3.9967   1.7725   3.9967   1.7725  ?   ?    18.050   4.8184  ?   ?       ?      ? 
1 1 1    3   50   23 o   12.859   4.9792   1.7510   1.8278   1.7510   1.8278  ?   ?    12.859   4.9792  ?   ?       ?      ? 
1 1 1    3   51    0 o   21.460   2.2547   4.6879   0.9677   4.6879   0.9677  ?   ?    21.460   2.2547  ?   ?       ?      ? 
1 1 1    3   51    1 o   37.174   1.5536   13.938   1.1551   13.938   1.1551  ?   ?    37.174   1.5536  ?   ?       ?      ? 
1 1 1    3   51    2 o   12.247   3.6089   1.6005   0.9431   1.6005   0.9431  ?   ?    12.247   3.6089  ?   ?       ?      ? 
1 1 1    3   51    3 o   28.628   1.8779   8.3005   1.0752   8.3005   1.0752  ?   ?    28.628   1.8779  ?   ?       ?      ? 
1 1 1    3   51    4 o   6.7486   3.0627  -0.4639   0.8940  -0.4639   0.8940  ?   ?    6.7486   3.0627  ?   ?       ?      ? 
1 1 1    3   51    5 o   13.005   3.4924   1.8309   0.9277   1.8309   0.9277  ?   ?    13.005   3.4924  ?   ?       ?      ? 
1 1 1    3   51    6 o   16.883   3.6935   2.7686   0.8875   3.6772   1.1121  -0.8233   4.3960   18.856   2.9488   14.909   6.7729 3.947208 7.386936 
1 1 1    3   51    7 o   17.520   4.3194   2.8495   0.9163   2.1412   1.1735   5.3729   4.1810   13.980   3.9959   21.061   7.6590 -7.081261 8.638741 
1 1 1    3   51    8 o   17.397   4.4471   2.5554   1.0040   1.1889   1.3117   7.0134   4.2793   11.512   4.2760   23.282   7.7988 -11.77047 8.894107 
1 1 1    3   51    9 o   10.569   3.5383  -1.8106   1.1961  -0.6574   1.7172  -4.4575   3.9414   9.4193   4.2615   11.720   5.6496 -2.300370 7.076622 
1 1 1    3   51   10 o   13.326   4.1322   0.2529   1.0870  -0.9308   1.4868   3.4714   4.0427   8.3482   3.8431   18.303   7.3165 -9.955288 8.264427 
1 1 1    3   51   11 o   26.720   4.1731   9.6383   1.1581   11.032   1.5329   5.3330   4.7370   32.786   2.3378   20.655   8.0120 12.13042 8.346153 
1 1 1    3   51   12 o   20.328   4.3735   4.7195   1.1586   4.7094   1.5544   4.7493   4.5496   20.691   3.8992   19.965   7.8298 0.7261353 8.746917 
1 1 1    3   51   13 o   17.027   4.1416   2.7263   1.1551   3.8339   1.4715  -1.3179   5.3729   18.527   4.0813   15.528   7.2080 2.999165 8.283278 
1 1 1    3   51   14 o   23.262   4.2795   7.0391   1.2773   8.1715   1.6712   3.3669   5.4190   27.915   2.9933   18.609   8.0185 9.306253 8.558941 
1 1 1    3   51   15 o   15.653   4.4995   2.1942   1.1417   1.9968   1.4653   2.8907   5.1702   13.491   4.5636   17.815   7.7560 -4.323893 8.998981 
1 1 1    3   51   16 o   12.087   4.6848   1.3056   1.6189   1.3056   1.6189  ?   ?    12.087   4.6848  ?   ?       ?      ? 
1 1 1    3   51   17 o   13.545   4.7447   2.0306   1.5913   2.0306   1.5913  ?   ?    13.545   4.7447  ?   ?       ?      ? 
1 1 1    3   51   18 o   15.363   4.0531   2.3515   1.1712   3.1703   1.5974   0.1014   4.3899   16.284   4.6645   14.443   6.6297 1.840832 8.106181 
1 1 1    3   51   19 o   17.406   4.7925   3.6372   1.7203   3.6372   1.7203  ?   ?    17.406   4.7925  ?   ?       ?      ? 
1 1 1    3   51   20 o   12.512   4.9655   1.4807   1.8493   1.4807   1.8493  ?   ?    12.512   4.9655  ?   ?       ?      ? 
1 1 1    3   51   21 o   12.055   4.6327   1.4469   1.5759   1.4469   1.5759  ?   ?    12.055   4.6327  ?   ?       ?      ? 
1 1 1    3   51   22 o   13.296   5.0019   2.0060   1.8063   2.0060   1.8063  ?   ?    13.296   5.0019  ?   ?       ?      ? 
1 1 1    3   52    0 o   14.359   3.1046   2.2211   0.8663   2.2211   0.8663  ?   ?    14.359   3.1046  ?   ?       ?      ? 
1 1 1    3   52    1 o   20.767   2.3816   4.4145   0.9892   4.4145   0.9892  ?   ?    20.767   2.3816  ?   ?       ?      ? 
1 1 1    3   52    2 o   9.2006   3.7615   0.4086   1.0998   0.4086   1.0998  ?   ?    9.2006   3.7615  ?   ?       ?      ? 
1 1 1    3   52    3 o   15.061   3.4572   2.4699   1.0199   2.4699   1.0199  ?   ?    15.061   3.4572  ?   ?       ?      ? 
1 1 1    3   52    4 o   20.290   2.6949   4.2455   1.0936   4.2455   1.0936  ?   ?    20.290   2.6949  ?   ?       ?      ? 
1 1 1    3   52    5 o   10.770   3.8368   1.1028   1.0445   1.1028   1.0445  ?   ?    10.770   3.8368  ?   ?       ?      ? 
1 1 1    3   52    6 o   30.092   1.9549   9.2098   1.1766   9.2098   1.1766  ?   ?    30.092   1.9549  ?   ?       ?      ? 
1 1 1    3   52    7 o   27.025   3.7975   7.3875   1.0738   5.9689   1.4531   11.403   4.1134   23.925   3.0367   30.126   6.9616 -6.200798 7.595063 
1 1 1    3   52    8 f   14.377   3.8024   1.7150   0.9603   2.4023   1.2872  -0.3041   3.7816   14.668   4.1825   14.087   6.3513 0.5805664 7.604715 
1 1 1    3   52    9 o   15.868   4.0954   2.3456   0.9247   1.5206   1.2564   4.6449   3.5021   12.196   4.2214   19.540   7.0191 -7.344356 8.190739 
1 1 1    3   52   10 o   16.154   4.5178   2.2917   1.1336   1.5391   1.5145   4.5312   4.5066   12.605   4.6071   19.702   7.7727 -7.097227 9.035523 
1 1 1    3   52   11 o   15.901   3.8418   2.4353   1.0270   3.3792   1.3701  -0.3901   4.1011   17.381   4.0186   14.422   6.5488 2.959036 7.683534 
1 1 1    3   52   12 o   12.705   4.2233  -1.0962   1.3202  -2.5498   1.8248   2.7064   4.7739   7.8497   3.7964   17.560   7.5454 -9.710521 8.446655 
1 1 1    3   52   13 o   24.199   3.9173   7.3618   1.1176   8.0056   1.5913   5.8429   3.7540   27.631   2.8796   20.768   7.2863 6.862986 7.834661 
1 1 1    3   52   14 f   14.526   4.4704   1.4275   1.2484   1.1028   1.6527   2.4299   5.1026   11.763   4.6859   17.289   7.6144 -5.526484 8.940774 
1 1 1    3   52   15 o   15.870   4.2101   2.5801   1.1752   3.0259   1.5944   1.3302   4.4698   16.035   4.6819   15.705   6.9985 0.3295565 8.420153 
1 1 1    3   52   16 o   14.473   4.7281   2.4545   1.5729   2.4545   1.5729  ?   ?    14.473   4.7281  ?   ?       ?      ? 
1 1 1    3   52   17 o   16.632   4.7790   3.3055   1.6742   3.3055   1.6742  ?   ?    16.632   4.7790  ?   ?       ?      ? 
1 1 1    3   52   18 o   8.8634   4.0299  -0.5315   1.5636  -0.5315   1.5636  ?   ?    8.8634   4.0299  ?   ?       ?      ? 
1 1 1    3   52   19 o   10.363   4.3802   0.5345   1.5636   0.5345   1.5636  ?   ?    10.363   4.3802  ?   ?       ?      ? 
1 1 1    3   52   20 o   13.869   5.7415   1.8616   2.5989   1.8616   2.5989  ?   ?    13.869   5.7415  ?   ?       ?      ? 
1 1 1    3   53    0 o   15.714   3.2386   2.6757   0.9830   2.6757   0.9830  ?   ?    15.714   3.2386  ?   ?       ?      ? 
1 1 1    3   53    1 o   20.958   2.4039   4.5128   1.0076   4.5128   1.0076  ?   ?    20.958   2.4039  ?   ?       ?      ? 
1 1 1    3   53    2 f   12.780   3.7039   1.7848   1.0015   1.7848   1.0015  ?   ?    12.780   3.7039  ?   ?       ?      ? 
1 1 1    3   53    3 o   14.437   3.4911   2.2886   0.9984   2.2886   0.9984  ?   ?    14.437   3.4911  ?   ?       ?      ? 
1 1 1    3   53    4 f   5.0344   2.5096  -2.5774   1.0199  -2.5774   1.0199  ?   ?    5.0344   2.5096  ?   ?       ?      ? 
1 1 1    3   53    5 o   8.6481   3.6817   0.1260   1.1182   0.1260   1.1182  ?   ?    8.6481   3.6817  ?   ?       ?      ? 
1 1 1    3   53    6 o   11.970   3.9259   1.5084   1.0844   1.5084   1.0844  ?   ?    11.970   3.9259  ?   ?       ?      ? 
1 1 1    3   53    7 f   22.071   4.0472   5.4905   1.0213   5.2869   1.3763   6.0764   3.9598   22.494   3.0592   21.648   7.4940 0.8457222 8.094360 
1 1 1    3   53    8 o   9.1175   3.2007  -2.8960   1.0650  -1.9384   1.4653  -5.4436   3.8984   7.2160   3.4703   11.019   5.3790 -3.803003 6.401308 
1 1 1    3   53    9 o   20.750   4.2369   4.6735   1.0113   3.8554   1.3455   7.1485   4.0704   18.671   3.7353   22.829   7.6061 -4.158701 8.473753 
1 1 1    3   53   10 o   14.428   4.4049   1.4005   1.0921   1.2534   1.3763   1.9661   5.2900   11.621   4.3672   17.235   7.6511 -5.614017 8.809730 
1 1 1    3   53   11 o   22.225   4.7188   5.4769   1.1543   4.3192   1.4838   9.5324   5.1978   19.635   3.9171   24.815   8.5864 -5.179668 9.437636 
1 1 1    3   53   12 o   23.157   4.8910   6.3619   1.3601   5.0104   1.8309   10.267   5.2900   20.798   4.5277   25.515   8.6710 -4.717312 9.781957 
1 1 1    3   53   13 o   13.275   4.1546   0.9124   1.0852   0.3840   1.4469   2.4975   4.3407   9.9634   4.2125   16.587   7.1622 -6.623815 8.309149 
1 1 1    3   53   14 o   16.843   3.9512   3.3348   1.1573   4.2332   1.6712   1.3117   3.7632   18.938   4.4772   14.747   6.5117 4.190946 7.902355 
1 1 1    3   53   15 o   15.340   4.8147   1.8520   1.3230   1.3087   1.6558   4.0120   6.5833   12.048   4.7238   18.631   8.3910 -6.582865 9.629334 
1 1 1    3   53   16 o   14.481   4.7327   2.4607   1.5759   2.4607   1.5759  ?   ?    14.481   4.7327  ?   ?       ?      ? 
1 1 1    3   53   17 o   12.783   4.8550   1.7111   1.7142   1.7111   1.7142  ?   ?    12.783   4.8550  ?   ?       ?      ? 
1 1 1    3   53   18 o   12.695   4.8636   1.6712   1.7326   1.6712   1.7326  ?   ?    12.695   4.8636  ?   ?       ?      ? 
1 1 1    3   53   19 o   8.6534   4.0110  -0.8632   1.6558  -0.8632   1.6558  ?   ?    8.6534   4.0110  ?   ?       ?      ? 
1 1 1    3   54    0 o   7.9245   3.4473  -0.0676   1.0199  -0.0676   1.0199  ?   ?    7.9245   3.4473  ?   ?       ?      ? 
1 1 1    3   54    1 o   8.3101   3.5542   0.0768   1.0506   0.0768   1.0506  ?   ?    8.3101   3.5542  ?   ?       ?      ? 
1 1 1    3   54    2 o   14.555   3.5427   2.3347   1.0230   2.3347   1.0230  ?   ?    14.555   3.5427  ?   ?       ?      ? 
1 1 1    3   54    3 o   21.151   2.4546   4.6111   1.0383   4.6111   1.0383  ?   ?    21.151   2.4546  ?   ?       ?      ? 
1 1 1    3   54    4 o   9.9616   3.8740   0.7649   1.1090   0.7649   1.1090  ?   ?    9.9616   3.8740  ?   ?       ?      ? 
1 1 1    3   54    5 o   8.4903   3.6857  -0.0184   1.1612  -0.0184   1.1612  ?   ?    8.4903   3.6857  ?   ?       ?      ? 
1 1 1    3   54    6 o   19.420   2.8000   3.9383   1.0875   3.9383   1.0875  ?   ?    19.420   2.8000  ?   ?       ?      ? 
1 1 1    3   54    7 o   21.916   2.8595   5.0319   1.2534   5.0319   1.2534  ?   ?    21.916   2.8595  ?   ?       ?      ? 
1 1 1    3   54    8 o   11.094   3.4348  -0.3232   0.9372   1.0660   1.2257  -4.8353   3.9813   10.889   4.1142   11.299   5.5012 -0.4098692 6.869527 
1 1 1    3   54    9 o   17.867   3.8658   3.8093   1.0952   4.6019   1.6128   2.1320   3.4130   20.136   4.1466   15.597   6.5256 4.539514 7.731616 
1 1 1    3   54   10 o   13.949   4.1032   1.4594   1.0038   0.6298   1.3701   3.7325   3.7540   10.237   4.1940   17.660   7.0537 -7.423226 8.206404 
1 1 1    3   54   11 o   16.838   4.0466   3.1727   1.1630   4.0028   1.5821   0.8694   4.3899   18.542   4.3387   15.133   6.8319 3.409069 8.093137 
1 1 1    3   54   12 o   11.517   4.3744   1.2687   1.3916   1.2687   1.3916  ?   ?    11.517   4.3744  ?   ?       ?      ? 
1 1 1    3   54   13 o   9.9537   4.2556   0.3072   1.5053   0.3072   1.5053  ?   ?    9.9537   4.2556  ?   ?       ?      ? 
1 1 1    3   54   14 o   21.482   4.3491   5.3699   1.8033   5.3699   1.8033  ?   ?    21.482   4.3491  ?   ?       ?      ? 
1 1 1    3   54   15 o   10.495   3.2719  -0.0817   0.9705  -1.0537   1.9108   0.9216   1.9722   9.2103   4.2844   11.780   4.9463 -2.570142 6.543821 
1 1 1    3   54   16 o   12.939   4.6568   1.8616   1.5421   1.8616   1.5421  ?   ?    12.939   4.6568  ?   ?       ?      ? 
1 1 1    3   54   17 o   15.703   4.8903   3.0536   1.6988   3.0536   1.6988  ?   ?    15.703   4.8903  ?   ?       ?      ? 
1 1 1    3   55    0 o   10.788   3.8526   1.1459   1.0537   1.1459   1.0537  ?   ?    10.788   3.8526  ?   ?       ?      ? 
1 1 1    3   55    1 o   7.3335   3.2866  -0.3287   0.9984  -0.3287   0.9984  ?   ?    7.3335   3.2866  ?   ?       ?      ? 
1 1 1    3   55    2 o   12.776   3.7268   1.8125   1.0107   1.8125   1.0107  ?   ?    12.776   3.7268  ?   ?       ?      ? 
1 1 1    3   55    3 o   16.606   3.3640   3.0321   1.0783   3.0321   1.0783  ?   ?    16.606   3.3640  ?   ?       ?      ? 
1 1 1    3   55    4 o   9.5592   3.8429   0.5960   1.1244   0.5960   1.1244  ?   ?    9.5592   3.8429  ?   ?       ?      ? 
1 1 1    3   55    5 o   11.943   3.9315   1.5391   1.0875   1.5391   1.0875  ?   ?    11.943   3.9315  ?   ?       ?      ? 
1 1 1    3   55    6 o   9.6366   3.8803   0.6083   1.1489   0.6083   1.1489  ?   ?    9.6366   3.8803  ?   ?       ?      ? 
1 1 1    3   55    7 o   13.662   3.8423   2.1105   1.0936   2.1105   1.0936  ?   ?    13.662   3.8423  ?   ?       ?      ? 
1 1 1    3   55    8 o   8.5378   3.7392  -0.0492   1.2165  -0.0492   1.2165  ?   ?    8.5378   3.7392  ?   ?       ?      ? 
1 1 1    3   55    9 o   8.5968   4.1469  -2.5375   2.1320  -2.5375   2.1320  ?   ?    8.5968   4.1469  ?   ?       ?      ? 
1 1 1    3   55   10 o   15.190   4.9265   2.7371   1.7080   2.7371   1.7080  ?   ?    15.190   4.9265  ?   ?       ?      ? 
1 1 1    3   55   11 f   19.610   4.8147   4.6049   1.8770   4.6049   1.8770  ?   ?    19.610   4.8147  ?   ?       ?      ? 
1 1 1    3   55   12 o   15.027   4.8960   2.7034   1.6865   2.7034   1.6865  ?   ?    15.027   4.8960  ?   ?       ?      ? 
1 1 1    3   55   13 o   8.3980   3.9780  -1.5790   1.7940  -1.5790   1.7940  ?   ?    8.3980   3.9780  ?   ?       ?      ? 
1 1 1    3   55   14 o   14.205   4.9967   2.3808   1.7664   2.3808   1.7664  ?   ?    14.205   4.9967  ?   ?       ?      ? 
1 1 1    3   55   15 o   10.341   3.1835   0.3052   0.8572   0.3533   1.9446   0.2673   1.5329   10.859   4.7418   9.8229   4.2490 1.035848 6.367047 
1 1 1    3   55   16 o   15.329   5.2155   2.9921   1.9139   2.9921   1.9139  ?   ?    15.329   5.2155  ?   ?       ?      ? 
1 1 1    3   56    0 o   15.520   3.5238   2.6972   1.0691   2.6972   1.0691  ?   ?    15.520   3.5238  ?   ?       ?      ? 
1 1 1    3   56    1 o   12.601   3.7625   1.7787   1.0199   1.7787   1.0199  ?   ?    12.601   3.7625  ?   ?       ?      ? 
1 1 1    3   56    2 f   10.010   3.7691   0.9032   1.0260   0.9032   1.0260  ?   ?    10.010   3.7691  ?   ?       ?      ? 
1 1 1    3   56    3 o   9.4832   3.7455   0.6789   1.0476   0.6789   1.0476  ?   ?    9.4832   3.7455  ?   ?       ?      ? 
1 1 1    3   56    4 o   11.892   4.1216   1.5206   1.1981   1.5206   1.1981  ?   ?    11.892   4.1216  ?   ?       ?      ? 
1 1 1    3   56    5 o   9.7358   3.7607   0.7956   1.0414   0.7956   1.0414  ?   ?    9.7358   3.7607  ?   ?       ?      ? 
1 1 1    3   56    6 o   5.7938   2.8241  -1.7541   1.0598  -1.7541   1.0598  ?   ?    5.7938   2.8241  ?   ?       ?      ? 
1 1 1    3   56    7 o   11.274   4.1895   1.2349   1.2595   1.2349   1.2595  ?   ?    11.274   4.1895  ?   ?       ?      ? 
1 1 1    3   56    8 o   19.928   2.9752   4.2148   1.1858   4.2148   1.1858  ?   ?    19.928   2.9752  ?   ?       ?      ? 
1 1 1    3   56    9 o   13.160   4.9437   1.8371   1.7633   1.8371   1.7633  ?   ?    13.160   4.9437  ?   ?       ?      ? 
1 1 1    3   56   10 o   9.7022   4.2382   0.1198   1.5544   0.1198   1.5544  ?   ?    9.7022   4.2382  ?   ?       ?      ? 
1 1 1    3   56   11 o   23.017   4.9275   6.4666   2.2026   6.4666   2.2026  ?   ?    23.017   4.9275  ?   ?       ?      ? 
1 1 1    3   56   12 o   12.575   4.6580   1.6988   1.5544   1.6988   1.5544  ?   ?    12.575   4.6580  ?   ?       ?      ? 
1 1 1    3   56   13 o   11.014   4.9547  -0.0645   2.2886  -0.0645   2.2886  ?   ?    11.014   4.9547  ?   ?       ?      ? 
1 1 1    3   56   14 o   11.159   4.7978   0.6697   1.9323   0.6697   1.9323  ?   ?    11.159   4.7978  ?   ?       ?      ? 
1 1 1    3   57    0 o   9.8317   3.7457   0.8387   1.0230   0.8387   1.0230  ?   ?    9.8317   3.7457  ?   ?       ?      ? 
1 1 1    3   57    1 o   11.184   3.8714   1.3117   1.0568   1.3117   1.0568  ?   ?    11.184   3.8714  ?   ?       ?      ? 
1 1 1    3   57    2 o   13.573   3.8932   2.0982   1.1121   2.0982   1.1121  ?   ?    13.573   3.8932  ?   ?       ?      ? 
1 1 1    3   57    3 o   9.3011   3.8660   0.4270   1.1858   0.4270   1.1858  ?   ?    9.3011   3.8660  ?   ?       ?      ? 
1 1 1    3   57    4 o   10.027   3.9416   0.8110   1.1551   0.8110   1.1551  ?   ?    10.027   3.9416  ?   ?       ?      ? 
1 1 1    3   57    5 o   12.087   3.9591   1.6282   1.1028   1.6282   1.1028  ?   ?    12.087   3.9591  ?   ?       ?      ? 
1 1 1    3   57    6 o   11.942   4.1613   1.5544   1.2227   1.5544   1.2227  ?   ?    11.942   4.1613  ?   ?       ?      ? 
1 1 1    3   57    7 o   13.162   4.1582   1.9999   1.2227   1.9999   1.2227  ?   ?    13.162   4.1582  ?   ?       ?      ? 
1 1 1    3   57    8 o   6.8328   3.2315  -1.1581   1.1796  -1.1581   1.1796  ?   ?    6.8328   3.2315  ?   ?       ?      ? 
1 1 1    3   57    9 o   8.9304   4.0700  -0.5683   1.6159  -0.5683   1.6159  ?   ?    8.9304   4.0700  ?   ?       ?      ? 
1 1 1    3   57   10 o   15.422   5.2239   2.9614   1.9200   2.9614   1.9200  ?   ?    15.422   5.2239  ?   ?       ?      ? 
1 1 1    3   57   11 o   12.413   4.9191   1.5329   1.8125   1.5329   1.8125  ?   ?    12.413   4.9191  ?   ?       ?      ? 
1 1 1    3   58    0 o   15.474   3.2767   2.6788   0.9830   2.6788   0.9830  ?   ?    15.474   3.2767  ?   ?       ?      ? 
1 1 1    3   58    1 o   9.1406   4.2404  -0.9738   1.8555  -0.9738   1.8555  ?   ?    9.1406   4.2404  ?   ?       ?      ? 
1 1 1    3   58    2 o   7.9115   3.3633   0.1628   0.9308   0.1628   0.9308  ?   ?    7.9115   3.3633  ?   ?       ?      ? 
1 1 1    3   58    3 o   9.7498   4.0333   0.5622   1.2810   0.5622   1.2810  ?   ?    9.7498   4.0333  ?   ?       ?      ? 
1 1 1    3   58    4 o   17.777   3.8665   3.6434   1.3363   3.6434   1.3363  ?   ?    17.777   3.8665  ?   ?       ?      ? 
1 1 1    3   58    5 o   12.045   4.2716   1.5821   1.2933   1.5821   1.2933  ?   ?    12.045   4.2716  ?   ?       ?      ? 
1 1 1    3   58    6 o   8.9419   3.8398   0.2089   1.2349   0.2089   1.2349  ?   ?    8.9419   3.8398  ?   ?       ?      ? 
1 1 1    3   58    7 o   9.3224   3.9061   0.4393   1.2257   0.4393   1.2257  ?   ?    9.3224   3.9061  ?   ?       ?      ? 
1 1 1    3   58    8 o   11.197   4.5684   1.0230   1.6189   1.0230   1.6189  ?   ?    11.197   4.5684  ?   ?       ?      ? 
1 1 1    3   59    0 o   11.479   4.8401   0.9001   1.9016   0.9001   1.9016  ?   ?    11.479   4.8401  ?   ?       ?      ? 
1 1 1    3   59    1 o   11.104   5.0513  -0.2273   2.4637  -0.2273   2.4637  ?   ?    11.104   5.0513  ?   ?       ?      ? 
1 1 1    3   59    2 o   9.9494   4.6259  -0.9277   2.2241  -0.9277   2.2241  ?   ?    9.9494   4.6259  ?   ?       ?      ? 
1 1 1    4    0    0 o  341.047   5.7076  1165.12   38.907  1165.12   38.907  1165.12   38.907  341.047   5.7076  341.047   5.7076 0.000000 0.000000 
1 1 1    4    0    1 o   20.845   1.0371   4.3776   0.4301   4.3776   0.4301   4.3776   0.4301   20.845   1.0371   20.845   1.0371 0.000000 0.000000 
1 1 1    4    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0    3 o  366.195   6.1984  1343.62   45.367  1343.62   45.367  1343.62   45.367  366.195   6.1984  366.195   6.1984 0.000000 0.000000 
1 1 1    4    0    4 o  119.922   1.8839  143.935   4.5158  143.935   4.5158  143.935   4.5158  119.922   1.8839  119.922   1.8839 0.000000 0.000000 
1 1 1    4    0    5 o   21.776   1.2141   4.7862   0.5253   4.7862   0.5253   4.7862   0.5253   21.776   1.2141   21.776   1.2141 0.000000 0.000000 
1 1 1    4    0    6 o  219.761   2.7996  483.293   12.300  483.293   12.300  483.293   12.300  219.761   2.7996  219.761   2.7996 0.000000 0.000000 
1 1 1    4    0    7 o   15.802   1.6762   2.5805   0.5192   2.5805   0.5192   2.5805   0.5192   15.802   1.6762   15.802   1.6762 0.000000 0.000000 
1 1 1    4    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0    9 o  199.707   2.8301  399.123   11.299  399.123   11.299  399.123   11.299  199.707   2.8301  199.707   2.8301 0.000000 0.000000 
1 1 1    4    0   10 o  231.736   3.1318  537.385   14.509  537.385   14.509  537.385   14.509  231.736   3.1318  231.736   3.1318 0.000000 0.000000 
1 1 1    4    0   11 o  348.707   4.3663  1216.84   30.440  1216.84   30.440  1216.84   30.440  348.707   4.3663  348.707   4.3663 0.000000 0.000000 
1 1 1    4    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   16 o  273.781   3.5678  750.176   19.529  750.176   19.529  750.176   19.529  273.781   3.5678  273.781   3.5678 0.000000 0.000000 
1 1 1    4    0   17 o  171.722   2.5971  295.148   8.9149  295.148   8.9149  295.148   8.9149  171.722   2.5971  171.722   2.5971 0.000000 0.000000 
1 1 1    4    0   18 o  156.421   2.5763  244.940   8.0548  244.940   8.0548  244.940   8.0548  156.421   2.5763  156.421   2.5763 0.000000 0.000000 
1 1 1    4    0   19 o   34.591   1.7953   12.064   1.2349   12.064   1.2349   12.064   1.2349   34.591   1.7953   34.591   1.7953 0.000000 0.000000 
1 1 1    4    0   20 o  244.314   3.4651  597.691   16.924  597.691   16.924  597.691   16.924  244.314   3.4651  244.314   3.4651 0.000000 0.000000 
1 1 1    4    0   21 o  217.433   2.9399  473.318   12.780  473.318   12.780  473.318   12.780  217.433   2.9399  217.433   2.9399 0.000000 0.000000 
1 1 1    4    0   22 o  224.435   3.1934  504.401   14.328  504.401   14.328  504.401   14.328  224.435   3.1934  224.435   3.1934 0.000000 0.000000 
1 1 1    4    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   24 o  414.044   5.1082  1719.25   42.286  1719.25   42.286  1719.25   42.286  414.044   5.1082  414.044   5.1082 0.000000 0.000000 
1 1 1    4    0   25 o   66.991   1.6945   44.977   2.2671   44.977   2.2671   44.977   2.2671   66.991   1.6945   66.991   1.6945 0.000000 0.000000 
1 1 1    4    0   26 o  340.076   4.5795  1160.44   31.135  1160.44   31.135  1160.44   31.135  340.076   4.5795  340.076   4.5795 0.000000 0.000000 
1 1 1    4    0   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   28 o  165.394   2.6390  274.243   8.7245  274.243   8.7245  274.243   8.7245  165.394   2.6390  165.394   2.6390 0.000000 0.000000 
1 1 1    4    0   29 f   39.819   1.9268   15.987   1.5268   15.987   1.5268   15.987   1.5268   39.819   1.9268   39.819   1.9268 0.000000 0.000000 
1 1 1    4    0   30 f   28.168   3.0799   8.2452   1.6988   8.2452   1.6988   8.2452   1.6988   28.168   3.0799   28.168   3.0799 0.000000 0.000000 
1 1 1    4    0   31 o   33.895   2.1059   11.646   1.4162   11.646   1.4162   11.646   1.4162   33.895   2.1059   33.895   2.1059 0.000000 0.000000 
1 1 1    4    0   32 o   47.705   1.9648   22.923   1.8678   22.923   1.8678   22.923   1.8678   47.705   1.9648   47.705   1.9648 0.000000 0.000000 
1 1 1    4    0   33 o   68.107   2.0428   46.645   2.7771   46.645   2.7771   46.645   2.7771   68.107   2.0428   68.107   2.0428 0.000000 0.000000 
1 1 1    4    0   34 o  112.831   2.1172  127.930   4.7739  127.930   4.7739  127.930   4.7739  112.831   2.1172  112.831   2.1172 0.000000 0.000000 
1 1 1    4    0   35 o   27.609   2.6895   7.8950   1.4592   7.8950   1.4592   7.8950   1.4592   27.609   2.6895   27.609   2.6895 0.000000 0.000000 
1 1 1    4    0   36 o   31.313   2.7224   10.122   1.6804   10.122   1.6804   10.122   1.6804   31.313   2.7224   31.313   2.7224 0.000000 0.000000 
1 1 1    4    0   37 f   86.725   2.0179   75.808   3.4959   75.808   3.4959   75.808   3.4959   86.725   2.0179   86.725   2.0179 0.000000 0.000000 
1 1 1    4    0   38 o   57.165   2.3544   33.171   2.6819   33.171   2.6819   33.171   2.6819   57.165   2.3544   57.165   2.3544 0.000000 0.000000 
1 1 1    4    0   39 o   48.202   2.4156   23.704   2.3163   23.704   2.3163   23.704   2.3163   48.202   2.4156   48.202   2.4156 0.000000 0.000000 
1 1 1    4    0   40 o   10.124   5.4937   1.6036   1.5421   1.6036   1.5421   1.6036   1.5421   10.124   5.4937   10.124   5.4937 0.000000 0.000000 
1 1 1    4    0   41 o   49.172   1.9969   24.585   1.9569   24.585   1.9569   24.585   1.9569   49.172   1.9969   49.172   1.9969 0.000000 0.000000 
1 1 1    4    0   42 o   47.741   2.7834   23.648   2.6388   23.648   2.6388   23.648   2.6388   47.741   2.7834   47.741   2.7834 0.000000 0.000000 
1 1 1    4    0   43 o   35.904   3.6578   13.944   2.5774   13.944   2.5774   13.944   2.5774   35.904   3.6578   35.904   3.6578 0.000000 0.000000 
1 1 1    4    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1    3 f  283.922   2.5759  802.553   10.268  867.778   22.527  747.921   18.868  294.457   3.8252  273.388   3.4508 21.06897 5.151708 
1 1 1    4    1    4 o  336.718   2.8924  1125.89   13.645  1254.79   30.428  1021.08   24.739  354.035   4.2973  319.401   3.8727 34.63382 5.784879 
1 1 1    4    1    5 o  422.283   7.0627  1788.63   59.649  1788.63   59.649  ?   ?   422.283   7.0627  ?   ?       ?      ? 
1 1 1    4    1    6 o  245.868   2.2893  594.783   7.8143  703.199   18.297  513.964   13.640  265.088   3.4511  226.648   3.0090 38.43939 4.578649 
1 1 1    4    1    7 o  384.952   3.3799  1481.33   18.365  1421.90   35.098  1546.56   38.520  376.876   4.6564  393.027   4.9004 -16.15125 6.759865 
1 1 1    4    1    8 o  104.767   1.2179  109.668   1.7952  107.996   3.3761  111.566   3.8339  103.915   1.6245  105.618   1.8150 -1.701996 2.435771 
1 1 1    4    1    9 o  137.308   1.5172  185.029   2.8854  221.110   6.8260  158.610   4.9981  148.684   2.2955  125.932   1.9845 22.75228 3.034336 
1 1 1    4    1   10 o  319.651   2.8716  1022.48   12.975  1008.68   26.302  1035.91   25.605  317.520   4.1419  321.783   3.9786 -4.263458 5.743214 
1 1 1    4    1   11 o  308.597   2.7639  952.671   12.062  958.463   24.299  946.962   23.949  309.528   3.9253  307.666   3.8921 1.861725 5.527751 
1 1 1    4    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   13 o  272.726   4.8982   0.0000   0.0000  ?   ?   744.299   26.717  ?   ?   272.726   4.8982      ?      ? 
1 1 1    4    1   14 o  658.648   7.6536  4352.85   71.265  4334.04  140.145  4372.31  144.998  657.234   10.662  660.062   10.984 -2.828369 15.30728 
1 1 1    4    1   15 o  205.920   1.9651  423.602   5.7113  384.365   11.010  465.893   11.867  196.025   2.8083  215.816   2.7494 -19.79163 3.930103 
1 1 1    4    1   16 o  246.797   2.4174  608.029   8.3894  632.048   18.085  587.246   15.649  251.325   3.5979  242.269   3.2296 9.056091 4.834805 
1 1 1    4    1   17 o  503.737   4.2817  2542.23   30.482  2587.87   62.598  2498.92   59.412  508.122   6.1597  499.352   5.9490 8.770355 8.563446 
1 1 1    4    1   18 o  145.282   1.6265  210.558   3.3328  190.479   6.3283  232.897   7.0410  137.986   2.2931  152.578   2.3074 -14.59210 3.253036 
1 1 1    4    1   19 o  189.566   2.1330  355.212   5.6521  304.082   10.113  419.994   12.813  174.301   2.9010  204.831   3.1278 -30.52954 4.266022 
1 1 1    4    1   20 o  119.574   1.4113  142.946   2.3849  148.255   4.9121  137.936   4.6356  121.730   2.0176  117.418   1.9740 4.311485 2.822674 
1 1 1    4    1   21 o   88.377   1.2277   77.928   1.5245   75.049   2.8293   81.291   3.3055   86.615   1.6333   90.140   1.8335 -3.525810 2.455475 
1 1 1    4    1   22 o  118.477   1.3294  139.778   2.2179  124.327   4.1472  157.541   4.7677  111.473   1.8602  125.481   1.8998 -14.00848 2.658838 
1 1 1    4    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   24 o   85.655   1.2509   73.100   1.5095   81.715   3.2317   65.550   2.8324   90.370   1.7881   80.940   1.7497 9.429474 2.501711 
1 1 1    4    1   25 o  114.824   1.4110  130.903   2.2741  115.919   4.1533  149.035   5.0258  107.623   1.9296  122.025   2.0593 -14.40196 2.822067 
1 1 1    4    1   26 o  180.509   1.8764  326.414   4.7891  330.814   9.7106  322.133   9.4495  181.706   2.6721  179.311   2.6349 2.395294 3.752700 
1 1 1    4    1   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   28 o   28.446   1.7011   8.4049   0.6394   4.7524   1.2288   12.368   1.3332   21.756   2.8241   35.136   1.8973 -13.37996 3.402211 
1 1 1    4    1   29 o  124.123   1.4574  154.557   2.5550  156.131   4.9828  152.900   5.2439  124.783   1.9966  123.463   2.1237 1.320175 2.914850 
1 1 1    4    1   30 o  132.019   1.6719  175.234   3.1151  170.607   6.4020  179.620   6.0672  130.296   2.4567  133.742   2.2682 -3.445862 3.343720 
1 1 1    4    1   31 o  149.710   1.6894  225.390   3.5736  225.626   7.3298  225.165   6.9734  149.766   2.4471  149.654   2.3298 0.1118774 3.378810 
1 1 1    4    1   32 o  106.730   1.3934  114.432   2.1028  117.273   4.2117  111.600   4.1994  108.059   1.9488  105.402   1.9921 2.656708 2.786813 
1 1 1    4    1   33 o   52.837   1.5869   28.126   1.1849   28.864   2.3439   27.372   2.3962   53.547   2.1887   52.126   2.2984 1.421009 3.173804 
1 1 1    4    1   34 o   50.032   1.2884   24.996   0.9028   23.006   1.6374   27.442   2.0122   47.845   1.7111   52.219   1.9266 -4.374535 2.576801 
1 1 1    4    1   35 o   12.343   2.7181   1.0683   0.6352  -0.6113   1.1581   3.1089   1.4070   7.7000   3.4908   16.986   4.1674 -9.285789 5.436260 
1 1 1    4    1   36 o   67.003   1.3599   45.341   1.2797   45.438   2.7464   45.257   2.3962   67.025   2.0488   66.981   1.7887 0.4352570E-01 2.719713 
1 1 1    4    1   37 o   11.391   3.1216   0.4848   0.7987   2.0521   1.6497  -0.9861   1.5483   14.190   4.8422   8.5915   3.9410 5.598952 6.243246 
1 1 1    4    1   38 o   89.393   1.4823   80.898   1.8389   78.603   3.2809   83.826   4.1841   88.104   1.8619   90.682   2.3070 -2.577744 2.964638 
1 1 1    4    1   39 o   31.086   2.4173   10.384   1.0227   12.466   1.9354   8.0517   2.1688   34.720   2.7871   27.451   3.9504 7.269686 4.834615 
1 1 1    4    1   40 o   26.239   2.4589   7.2494   0.9048   7.7722   1.9907   6.8137   1.6589   27.014   3.6844   25.464   3.2573 1.550169 4.917819 
1 1 1    4    1   41 o   18.306   3.3046   4.0060   0.9115   2.3378   1.9876   5.4190   1.6835   14.606   5.2838   22.006   3.9701 -7.400444 6.609115 
1 1 1    4    1   42 o   23.438   3.2227   6.4443   1.0259   6.4266   2.1565   6.4604   1.9569   23.217   4.8067   23.658   4.2939 -0.4415455 6.445324 
1 1 1    4    1   43 o   12.782   3.6616   1.4792   1.0240   1.7418   2.2149   1.2534   1.9046   13.377   5.3870   12.187   4.9609 1.189549 7.323275 
1 1 1    4    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2    2 o  472.159   7.8199  2237.01   73.845  2237.01   73.845  ?   ?   472.159   7.8199  ?   ?       ?      ? 
1 1 1    4    2    3 o  312.606   3.8414  978.066   24.017  978.066   24.017  ?   ?   312.606   3.8414  ?   ?       ?      ? 
1 1 1    4    2    4 o  196.892   1.9059  384.485   5.2404  425.008   11.852  352.364   9.3942  206.106   2.8752  187.678   2.5027 18.42763 3.811853 
1 1 1    4    2    5 o  231.703   2.1560  537.216   7.0632  551.694   14.171  522.829   14.082  234.817   3.0175  228.589   3.0802 6.227951 4.311948 
1 1 1    4    2    6 o  344.554   3.1499  1183.28   15.264  1103.16   28.302  1277.06   33.132  331.967   4.2628  357.141   4.6384 -25.17419 6.299737 
1 1 1    4    2    7 o  482.026   5.0402  2339.36   32.777  2387.48   56.110  2271.76   78.818  488.223   5.7464  475.829   8.2822 12.39368 10.08045 
1 1 1    4    2    8 o  290.730   2.6362  845.721   10.839  848.599   21.667  842.839   21.688  291.226   3.7199  290.235   3.7363 0.9907532 5.272387 
1 1 1    4    2    9 o  560.691   6.5391  3148.21   73.329  3148.21   73.329  ?   ?   560.691   6.5391  ?   ?       ?      ? 
1 1 1    4    2   10 o  161.325   1.6533  260.302   3.7711  260.668   7.4527  259.928   7.6339  161.440   2.3082  161.210   2.3677 0.2300568 3.306613 
1 1 1    4    2   11 o  520.577   6.2487  2715.51   45.987  2710.77   90.526  2720.40   93.469  520.132   8.7022  521.022   8.9697 -0.8907471 12.49736 
1 1 1    4    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   13 o  323.059   3.0463  1044.26   13.917  1056.34   27.802  1032.16   27.866  324.931   4.2781  321.187   4.3380 3.743622 6.092628 
1 1 1    4    2   14 o  468.753   4.0182  2198.71   26.627  2109.50   52.316  2291.17   54.227  459.072   5.6980  478.434   5.6671 -19.36179 8.036410 
1 1 1    4    2   15 o  529.520   4.4716  2802.23   33.402  2953.65   70.548  2666.08   63.437  543.055   6.4955  515.984   6.1472 27.07092 8.943110 
1 1 1    4    2   16 o  211.533   2.0745  444.933   6.1187  475.487   13.821  420.661   10.979  218.002   3.1699  205.063   2.6771 12.93832 4.149092 
1 1 1    4    2   17 o  274.394   2.5209  753.051   9.7582  742.416   18.672  764.694   20.441  272.374   3.4276  276.414   3.6975 -4.040039 5.041825 
1 1 1    4    2   18 o  303.120   2.8406  908.503   11.990  1038.75   27.605  808.491   21.197  322.059   4.2857  284.181   3.7294 37.87778 5.681201 
1 1 1    4    2   19 o  295.925   3.0198  876.235   12.614  844.133   24.131  911.394   26.428  290.270   4.1566  301.581   4.3816 -11.31171 6.039524 
1 1 1    4    2   20 o  251.551   2.4627  633.190   8.7419  620.178   16.742  647.408   18.294  248.861   3.3638  254.241   3.5977 -5.379379 4.925317 
1 1 1    4    2   21 o  158.549   1.6743  251.598   3.7520  252.739   7.3697  250.414   7.6431  158.918   2.3187  158.180   2.4160 0.7379608 3.348637 
1 1 1    4    2   22 o  291.607   2.7249  851.916   11.227  864.789   23.123  839.768   21.823  293.734   3.9360  289.481   3.7694 4.252960 5.449849 
1 1 1    4    2   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   24 o  104.660   1.3391  109.937   1.9721  123.645   3.9721   96.421   3.9168  111.163   1.7866   98.158   1.9952 13.00495 2.678176 
1 1 1    4    2   25 o   76.621   1.2412   58.426   1.3376   64.604   2.9092   53.167   2.4760   80.349   1.8103   72.893   1.6984 7.455292 2.482316 
1 1 1    4    2   26 o  201.485   2.0510  405.652   5.8133  386.423   10.835  427.911   12.543  196.372   2.7588  206.599   3.0356 -10.22739 4.101908 
1 1 1    4    2   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   28 o  112.850   1.4706  127.386   2.3363  123.301   4.3868  132.041   4.9981  110.930   1.9773  114.770   2.1775 -3.839790 2.941264 
1 1 1    4    2   29 o   57.707   1.2666   33.204   1.0186   42.774   2.2272   25.138   1.8770   65.337   1.7044   50.078   1.8741 15.25946 2.533208 
1 1 1    4    2   30 f   80.352   1.3670   64.720   1.5476   65.606   3.2717   63.925   2.9368   80.861   2.0230   79.842   1.8391 1.019073 2.734050 
1 1 1    4    2   31 o   49.269   1.2131   24.343   0.8446   22.911   1.6620   25.823   1.7172   47.794   1.7387   50.744   1.6921 -2.950748 2.426114 
1 1 1    4    2   32 o   19.093   2.7653   3.8401   0.7210   3.8308   1.4623   3.8492   1.4223   19.057   3.9676   19.129   3.8529 -0.7251358E-01 5.530542 
1 1 1    4    2   33 o  103.699   1.4903  108.392   2.1762  104.307   4.5312  112.168   4.1871  101.778   2.2260  105.619   1.9822 -3.841080 2.980641 
1 1 1    4    2   34 o   73.204   1.2778   53.887   1.3223   51.659   2.6143   56.168   2.6757   71.668   1.8239   74.739   1.7900 -3.070648 2.555523 
1 1 1    4    2   35 o   55.504   1.3781   30.806   1.0737   26.438   1.9661   36.062   2.3654   51.212   1.9196   59.797   1.9779 -8.585037 2.756216 
1 1 1    4    2   36 o   39.984   1.7216   16.056   0.9632   19.151   2.1688   13.584   1.7326   43.391   2.4991   36.577   2.3685 6.814884 3.443158 
1 1 1    4    2   37 o   45.705   1.5641   21.188   1.0083   20.736   1.9231   21.685   2.1197   45.220   2.1264   46.191   2.2945 -0.9707947 3.128278 
1 1 1    4    2   38 o   80.942   1.4661   66.865   1.6503   69.873   3.0382   63.289   3.6127   83.083   1.8284   78.801   2.2923 4.282440 2.932163 
1 1 1    4    2   39 o   57.573   1.5955   33.757   1.2797   32.566   2.3040   35.245   2.8785   56.552   2.0370   58.594   2.4563 -2.041702 3.191058 
1 1 1    4    2   40 o   20.208   3.5795   4.7149   1.0256   5.8982   2.2057   3.6864   1.9169   22.602   5.0119   17.814   5.1120 4.788078 7.158973 
1 1 1    4    2   41 o   17.289   3.5637   3.5583   0.9377   2.9368   1.9323   4.1441   1.8217   15.837   5.2406   18.741   4.8309 -2.903928 7.127470 
1 1 1    4    2   42 o   49.324   1.5788   24.992   1.0882   22.911   1.9569   27.599   2.4515   47.146   2.0753   51.503   2.3799 -4.357441 3.157682 
1 1 1    4    2   43 o   25.582   2.4838   7.2295   0.8864   8.1592   1.7265   6.2484   1.8217   27.515   3.1374   23.649   3.8515 3.865074 4.967573 
1 1 1    4    3    0 o  450.129   7.3441  2032.21   66.116  2032.21   66.116  ?   ?   450.129   7.3441  ?   ?       ?      ? 
1 1 1    4    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3    2 o  270.754   2.3788  733.463   9.1073  752.424   18.423  714.925   18.011  274.215   3.3592  267.294   3.3692 6.921112 4.757662 
1 1 1    4    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3    4 o  220.575   2.0937  486.745   6.5296  490.389   13.256  483.207   12.869  221.387   2.9938  219.763   2.9278 1.624619 4.187472 
1 1 1    4    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3    6 o  103.563   1.0933  105.103   1.5701  129.128   3.7048   87.432   2.7249  113.626   1.6303   93.500   1.4572 20.12664 2.186565 
1 1 1    4    3    7 o   99.803   1.1560   98.242   1.6037   87.036   2.8170  113.053   3.7233   93.288   1.5099  106.318   1.7510 -13.03050 2.312064 
1 1 1    4    3    8 o  347.928   3.1756  1209.46   15.601  1305.00   32.539  1121.46   29.970  361.104   4.5054  334.751   4.4765 26.35312 6.351231 
1 1 1    4    3    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   10 o  322.816   2.9199  1031.50   13.177  1178.46   29.808  915.065   23.618  343.196   4.3426  302.436   3.9046 40.76028 5.839871 
1 1 1    4    3   11 o  376.578   3.3895  1418.91   18.050  1439.84   36.342  1398.26   35.862  379.337   4.7902  373.820   4.7968 5.517700 6.778983 
1 1 1    4    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   13 o  105.554   1.6596  108.486   2.4127   78.533   4.1503  150.079   5.7631   88.612   2.3418  122.497   2.3523 -33.88559 3.319275 
1 1 1    4    3   14 o  499.148   4.2942  2493.93   30.304  2401.02   59.839  2589.25   61.397  489.728   6.1095  508.569   6.0362 -18.84097 8.588470 
1 1 1    4    3   15 o   90.399   1.2209   81.409   1.5417   85.229   3.4376   78.302   2.7955   92.314   1.8619   88.484   1.5797 3.829460 2.441719 
1 1 1    4    3   16 o  263.862   2.4059  696.323   8.9720  658.833   17.556  735.507   18.349  256.600   3.4210  271.123   3.3839 -14.52231 4.811845 
1 1 1    4    3   17 o  329.423   2.9263  1083.73   13.602  1163.39   28.702  1011.97   25.854  340.896   4.2097  317.950   4.0657 22.94586 5.852523 
1 1 1    4    3   18 o  261.733   2.6424  684.727   9.7156  702.127   20.982  669.723   18.094  264.805   3.9617  258.660   3.4977 6.145752 5.284781 
1 1 1    4    3   19 o  250.651   2.4750  624.423   8.6887  571.859   15.753  689.074   19.375  238.994   3.2957  262.307   3.6932 -23.31305 4.949908 
1 1 1    4    3   20 o  175.164   1.8530  306.956   4.5847  302.583   8.8811  311.623   9.4771  173.879   2.5538  176.450   2.6855 -2.571045 3.705935 
1 1 1    4    3   21 o  145.765   1.6383  210.727   3.3466  239.616   7.4680  187.269   6.0641  154.731   2.4132  136.798   2.2164 17.93277 3.276625 
1 1 1    4    3   22 o  206.031   2.8565  420.116   8.2278  354.106   14.743  503.485   18.619  187.963   3.9216  224.099   4.1543 -36.13542 5.712912 
1 1 1    4    3   23 o  349.886   4.5679  1231.55   22.540  1221.31   43.109  1242.77   47.238  348.454   6.1858  351.318   6.7230 -2.863525 9.135796 
1 1 1    4    3   24 o  201.624   2.0433  407.799   5.8021  420.581   11.158  393.950   12.088  204.939   2.7222  198.309   3.0478 6.629272 4.086499 
1 1 1    4    3   25 o   70.587   1.2308   49.127   1.2092   37.773   2.1565   63.618   2.7525   61.440   1.7550   79.735   1.7260 -18.29571 2.461552 
1 1 1    4    3   26 o  143.050   1.6156  204.670   3.2618  212.011   6.8352  197.969   6.2392  145.495   2.3490  140.605   2.2187 4.889206 3.231134 
1 1 1    4    3   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   28 o   23.921   2.2046   6.0943   0.6743   3.6188   1.3517   8.5586   1.3455   18.627   3.7601   29.215   2.3028 -10.58830 4.409187 
1 1 1    4    3   29 o  148.290   1.6520  220.767   3.4631  222.984   6.8383  218.493   7.0164  149.055   2.2939  147.526   2.3780 1.528793 3.304081 
1 1 1    4    3   30 o  145.234   1.6729  211.776   3.4272  215.126   7.1854  208.721   6.5526  146.306   2.4556  144.163   2.2726 2.142929 3.345877 
1 1 1    4    3   31 o   64.680   1.1947   41.640   1.0846   37.331   1.9814   46.851   2.3962   61.018   1.6236   68.343   1.7531 -7.324150 2.389435 
1 1 1    4    3   32 o  156.621   1.8516  247.054   4.0935  242.371   7.8643  252.137   8.5371  155.113   2.5350  158.129   2.6994 -3.016739 3.703125 
1 1 1    4    3   33 o   41.482   1.6600   17.349   0.9678   14.598   1.8647   20.318   2.0122   38.047   2.4505   44.917   2.2399 -6.870350 3.319954 
1 1 1    4    3   34 o   87.351   1.3387   76.220   1.6290   71.350   2.9092   82.416   3.7018   84.250   1.7265   90.453   2.0462 -6.202805 2.677304 
1 1 1    4    3   35 o   10.596   2.9471   0.1758   0.7412   1.6435   1.4193  -1.4285   1.5514   13.032   4.4889   8.1604   3.8198 4.871768 5.894191 
1 1 1    4    3   36 o   40.728   1.7501   16.640   0.9876   18.914   2.3132   14.945   1.7234   43.064   2.6858   38.393   2.2444 4.670700 3.500140 
1 1 1    4    3   37 o   38.219   1.5273   14.893   0.8194   16.801   1.6282   12.961   1.6497   40.735   1.9985   35.704   2.3102 5.030880 3.054678 
1 1 1    4    3   38 o   37.718   1.9190   14.417   1.0082   12.623   1.7818   16.755   2.3224   35.115   2.5371   40.321   2.8799 -5.206367 3.838041 
1 1 1    4    3   39 o   16.946   3.5522   3.1796   1.0037   4.8261   1.9139   1.3640   2.1105   20.614   4.7384   13.278   5.2935 7.336175 7.104472 
1 1 1    4    3   40 o   35.897   2.4118   13.922   1.1695   9.3051   2.3163   18.632   2.3624   29.420   3.9366   42.374   2.7875 -12.95444 4.823626 
1 1 1    4    3   41 o   34.117   2.1808   12.377   1.0287   13.016   1.8770   11.603   2.2764   35.335   2.6560   32.898   3.4597 2.436897 4.361603 
1 1 1    4    3   42 o   40.686   1.7784   17.251   1.0203   16.205   1.9292   18.426   2.1658   39.427   2.4466   41.945   2.5817 -2.518383 3.556785 
1 1 1    4    3   43 o   19.271   3.2601   4.4739   0.8778   4.3008   1.7510   4.6479   1.7603   18.847   4.6646   19.696   4.5557 -0.8486881 6.520183 
1 1 1    4    4    0 o  273.164   3.0165  751.500   11.150  774.306   19.246  720.089   26.508  278.169   3.4594  268.159   4.9426 10.01013 6.033010 
1 1 1    4    4    1 o   37.920   0.5817   14.121   0.3041   16.441   0.7281   12.457   0.5222   40.547   0.8978   35.294   0.7398 5.253124 1.163366 
1 1 1    4    4    2 o  246.311   2.2129  605.305   7.6840  568.694   14.491  646.634   16.358  238.409   3.0390  254.213   3.2175 -15.80434 4.425799 
1 1 1    4    4    3 o  283.276   2.5382  799.635   10.093  851.607   22.103  755.963   18.573  291.698   3.7887  274.854   3.3788 16.84375 5.076430 
1 1 1    4    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4    5 o  151.551   1.5619  223.159   3.2331  187.478   5.4036  276.305   8.0486  136.907   1.9735  166.195   2.4214 -29.28856 3.123774 
1 1 1    4    4    6 o  302.488   2.7251  912.591   11.612  979.021   24.895  854.522   21.762  312.761   3.9799  292.214   3.7236 20.54697 5.450277 
1 1 1    4    4    7 o  321.466   2.8677  1034.02   13.033  1044.15   26.527  1024.24   25.620  323.010   4.1062  319.922   4.0042 3.088440 5.735334 
1 1 1    4    4    8 o  426.025   4.7327  1770.13   26.040  1629.40   40.879  2017.08   71.734  403.466   5.0660  448.585   7.9956 -45.11920 9.465420 
1 1 1    4    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4   10 f  655.941   10.870   0.0000   0.0000  ?   ?   4316.56  142.602  ?   ?   655.941   10.870      ?      ? 
1 1 1    4    4   11 o  566.640   9.3303  3218.16  105.738  3218.16  105.738  ?   ?   566.640   9.3303  ?   ?       ?      ? 
1 1 1    4    4   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4   13 o  122.637   1.5123  150.426   2.6217  157.157   5.2961  143.828   5.1917  125.354   2.1125  119.920   2.1646 5.434166 3.024588 
1 1 1    4    4   14 o  336.730   3.0782  1133.71   14.646  1098.98   28.416  1170.66   30.225  331.415   4.2871  342.046   4.4183 -10.63129 6.156344 
1 1 1    4    4   15 o   37.247   1.1087   13.902   0.5810   13.363   1.2165   14.395   1.1121   36.554   1.6640   37.940   1.4656 -1.385937 2.217386 
1 1 1    4    4   16 o  235.665   2.1525  554.768   7.1590  532.067   13.664  579.750   15.037  230.612   2.9626  240.718   3.1235 -10.10577 4.304993 
1 1 1    4    4   17 o  182.590   1.8714  333.226   4.8188  340.694   10.141  326.464   9.1822  184.534   2.7476  180.646   2.5415 3.888412 3.742822 
1 1 1    4    4   18 o   24.210   1.5442   5.8349   0.5258   5.3883   0.9738   6.3590   1.1428   23.208   2.0980   25.212   2.2664 -2.003283 3.088386 
1 1 1    4    4   19 o  162.428   1.8460  262.990   4.2177  246.989   7.8367  281.638   9.1330  157.105   2.4941  167.752   2.7222 -10.64726 3.691990 
1 1 1    4    4   20 o   58.564   1.1917   34.001   0.9704   25.292   1.7603   44.701   2.1627   50.281   1.7504   66.848   1.6176 -16.56631 2.383410 
1 1 1    4    4   21 o   44.036   1.1755   19.452   0.7248   15.673   1.3978   23.522   1.5053   39.581   1.7657   48.491   1.5521 -8.910694 2.350908 
1 1 1    4    4   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4   23 f  245.490   2.3597  603.557   8.1862  597.123   15.968  610.326   16.798  244.156   3.2701  246.824   3.4028 -2.667557 4.719350 
1 1 1    4    4   24 o  322.462   2.9452  1040.09   13.286  1079.72   29.374  1007.36   24.256  327.972   4.4782  316.952   3.8265 11.02026 5.890381 
1 1 1    4    4   25 o   96.801   1.2366   93.526   1.6871   98.924   3.5942   88.750   3.1795   99.425   1.8075   94.178   1.6880 5.247353 2.473170 
1 1 1    4    4   26 o   32.281   1.6584   10.424   0.7562   11.010   1.5698   9.8795   1.4592   33.155   2.3673   31.408   2.3230 1.747332 3.316711 
1 1 1    4    4   27 o  129.361   3.2285  168.041   8.3528  168.041   8.3528  ?   ?   129.361   3.2285  ?   ?       ?      ? 
1 1 1    4    4   28 o   86.399   1.2832   74.748   1.5668   70.419   3.0689   79.264   3.2010   83.843   1.8302   88.955   1.7992 -5.112015 2.566472 
1 1 1    4    4   29 o   87.729   1.3225   75.906   1.6093   88.799   3.7755   66.327   2.8047   94.101   2.0061   81.357   1.7237 12.74361 2.644923 
1 1 1    4    4   30 o   43.909   1.3878   19.238   0.8531   18.109   1.5514   20.616   1.8954   42.496   1.8253   45.322   2.0911 -2.826038 2.775685 
1 1 1    4    4   31 o  108.882   1.3848  118.888   2.1296  114.681   4.1011  123.433   4.4298  106.889   1.9184  110.875   1.9977 -3.986298 2.769639 
1 1 1    4    4   32 o   45.499   1.5402   20.793   0.9881   20.346   1.8801   21.289   2.0828   44.994   2.0893   46.005   2.2637 -1.011005 3.080481 
1 1 1    4    4   33 o   65.905   1.2054   43.482   1.1174   36.913   2.1105   50.872   2.3747   60.626   1.7406   71.184   1.6680 -10.55842 2.410743 
1 1 1    4    4   34 o   14.488   2.8581   2.0302   0.6624   0.6359   1.1889   3.7847   1.4961   10.148   3.9958   18.828   4.0877 -8.679559 5.716214 
1 1 1    4    4   35 o   44.721   1.4173   20.212   0.8930   17.904   1.7603   22.588   1.8125   42.108   2.0902   47.334   1.9146 -5.226181 2.834512 
1 1 1    4    4   36 o   24.146   2.6012   5.9756   0.8270   9.4740   1.9937   3.4959   1.4131   30.327   3.2870   17.964   4.0325 12.36314 5.202422 
1 1 1    4    4   37 o   49.566   1.4009   24.853   0.9790   25.316   2.0613   24.435   1.8647   49.980   2.0621   49.153   1.8969 0.8278008 2.801855 
1 1 1    4    4   38 o   81.799   1.4661   68.071   1.6864   69.532   3.2041   66.447   3.5604   82.811   1.9346   80.788   2.2036 2.022423 2.932295 
1 1 1    4    4   39 o   35.079   1.9874   12.638   0.9787   10.838   1.7940   14.798   2.1535   32.370   2.7712   37.788   2.8494 -5.417992 3.974743 
1 1 1    4    4   40 o   15.391   3.7139   2.5926   0.9679   2.0459   1.7879   3.2379   2.1105   14.026   5.0176   16.755   5.4768 -2.728662 7.427766 
1 1 1    4    4   41 o   15.470   3.7679   2.2234   1.2065   4.3991   2.0552  -0.8694   2.9215   19.093   5.2299   11.847   5.4255 7.246021 7.535770 
1 1 1    4    4   42 f   13.654   3.6391   1.5747   1.0371  -0.1812   1.9292   3.6157   2.2426   10.299   4.5932   17.009   5.6456 -6.710185 7.278129 
1 1 1    4    4   43 o   13.124   3.7106   1.6773   1.0394   1.8155   2.1535   1.5483   2.0091   13.428   5.3490   12.821   5.1441 0.6071529 7.421114 
1 1 1    4    5    0 o  325.932   4.2376  1058.97   19.440  952.344   36.154  1182.99   42.049  308.292   5.8636  343.571   6.1195 -35.27908 8.475279 
1 1 1    4    5    1 o   80.353   0.9874   64.572   1.1220   63.867   2.2364   65.283   2.2518   79.912   1.3993   80.793   1.3935 -0.8811722 1.974838 
1 1 1    4    5    2 o  240.174   2.1662  576.471   7.3496  608.670   15.243  546.490   14.193  246.642   3.0902  233.707   3.0364 12.93521 4.332307 
1 1 1    4    5    3 o  342.342   4.1811  1174.17   20.234  1228.46   41.168  1121.69   39.792  350.128   5.8790  334.557   5.9469 15.57031 8.362297 
1 1 1    4    5    4 o  301.383   2.8184  904.478   11.887  965.378   26.428  854.691   21.605  310.536   4.2553  292.231   3.6966 18.30530 5.636712 
1 1 1    4    5    5 o  107.591   1.2701  110.490   1.8402  149.253   4.8200   86.550   2.9768  122.156   1.9729   93.026   1.6000 29.12989 2.540108 
1 1 1    4    5    6 o  108.012   1.1729  110.890   1.7008  152.780   4.5005   85.441   2.7341  123.594   1.8207   92.429   1.4790 31.16429 2.345701 
1 1 1    4    5    7 o   93.307   1.0699   84.192   1.3658   67.191   2.2825  109.523   3.4007   81.967   1.3923  104.647   1.6248 -22.68073 2.139788 
1 1 1    4    5    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   10 o  589.450   9.8422  3483.58  116.029  3483.58  116.029  ?   ?   589.450   9.8422  ?   ?       ?      ? 
1 1 1    4    5   11 o  561.054   4.6518  3141.96   36.768  3342.03   78.674  2966.41   69.028  577.748   6.8087  544.359   6.3403 33.38995 9.303608 
1 1 1    4    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   14 o  459.773   3.9573  2112.75   25.688  2016.09   49.201  2218.34   53.751  448.795   5.4815  470.750   5.7091 -21.95474 7.914529 
1 1 1    4    5   15 o  314.761   2.7762  991.427   12.352  988.077   25.101  994.673   24.321  314.234   3.9941  315.288   3.8570 -1.054016 5.552346 
1 1 1    4    5   16 o  328.533   2.9529  1073.78   13.630  978.585   25.071  1187.20   29.869  312.686   4.0089  344.381   4.3366 -31.69437 5.905733 
1 1 1    4    5   17 o  303.800   2.7971  923.477   11.992  935.110   25.021  912.770   23.028  305.625   4.0935  301.975   3.8128 3.650482 5.594138 
1 1 1    4    5   18 o  126.787   1.5182  160.794   2.7178  160.113   5.2562  161.523   5.6279  126.511   2.0774  127.064   2.2146 -0.5524826 3.036427 
1 1 1    4    5   19 o  170.436   2.5423  290.694   8.6661  290.694   8.6661  ?   ?   170.436   2.5423  ?   ?       ?      ? 
1 1 1    4    5   20 o  242.866   2.3611  590.167   8.1023  555.423   15.741  627.019   16.696  235.506   3.3419  250.225   3.3363 -14.71939 4.722196 
1 1 1    4    5   21 o  154.124   1.5437  236.616   3.3487  217.789   6.2300  258.496   7.2407  147.529   2.1115  160.719   2.2526 -13.18983 3.087466 
1 1 1    4    5   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   23 o  139.377   1.5522  194.435   3.0589  199.403   6.1286  189.484   6.1071  141.156   2.1709  137.598   2.2192 3.558121 3.104425 
1 1 1    4    5   24 o  148.721   1.6062  221.316   3.3768  226.210   6.9059  216.634   6.6079  150.327   2.2969  147.114   2.2458 3.212814 3.212424 
1 1 1    4    5   25 o   55.893   1.2436   30.943   0.9704   24.186   1.7603   39.245   2.1627   49.161   1.7903   62.625   1.7267 -13.46326 2.487293 
1 1 1    4    5   26 o  197.076   1.9616  385.977   5.4048  427.757   12.165  352.573   9.7259  206.565   2.9446  187.587   2.5924 18.97714 3.923166 
1 1 1    4    5   27 o  144.987   1.5836  210.651   3.2471  210.982   6.4973  210.321   6.4911  145.101   2.2389  144.873   2.2403 0.2274780 3.167250 
1 1 1    4    5   28 o  138.906   1.6413  193.031   3.1787  188.740   5.7539  198.328   7.1025  137.222   2.0965  140.590   2.5259 -3.367920 3.282670 
1 1 1    4    5   29 o  141.635   1.6409  200.730   3.2751  215.298   6.9980  187.914   6.1563  146.434   2.3895  136.836   2.2495 9.597702 3.281746 
1 1 1    4    5   30 o  143.762   1.5950  207.624   3.2417  213.900   6.4850  201.351   6.4819  145.945   2.2217  141.580   2.2891 4.364227 3.190016 
1 1 1    4    5   31 o   14.807   2.7717   2.3243   0.6069   2.9583   1.0875   1.5237   1.3732   16.815   3.3524   12.799   4.4148 4.016689 5.543346 
1 1 1    4    5   32 o   64.623   1.3138   41.935   1.2004   40.713   2.3962   43.162   2.4054   63.676   1.8815   65.570   1.8342 -1.893368 2.627632 
1 1 1    4    5   33 o   49.504   1.3710   24.709   0.9502   23.740   2.0398   25.553   1.7787   48.570   2.0998   50.437   1.7633 -1.866844 2.741980 
1 1 1    4    5   34 o   50.417   1.3490   25.525   0.9520   24.865   1.7449   26.318   2.0951   49.727   1.7545   51.107   2.0497 -1.380814 2.698063 
1 1 1    4    5   35 o   32.155   1.7430   10.526   0.7868   9.7167   1.6374   11.274   1.5145   30.927   2.6471   33.383   2.2684 -2.455961 3.486089 
1 1 1    4    5   36 o   37.424   1.5505   14.182   0.8185   12.660   1.5821   15.815   1.6957   35.334   2.2388   39.514   2.1458 -4.180340 3.101032 
1 1 1    4    5   37 o   41.095   1.5326   17.121   0.8897   18.168   1.8463   16.146   1.7172   42.303   2.1822   39.888   2.1526 2.414635 3.065235 
1 1 1    4    5   38 o   40.107   1.9642   16.606   1.1081   15.391   2.2794   17.756   2.1565   38.601   2.9526   41.614   2.5911 -3.013046 3.928311 
1 1 1    4    5   39 o   20.316   3.1914   4.5888   0.8696   4.6234   1.4531   4.5373   2.1658   20.938   3.4699   19.695   5.3572 1.242571 6.382769 
1 1 1    4    5   40 f   23.908   2.8482   6.4081   0.8894   7.3083   1.5882   5.2623   2.0214   26.444   3.0030   21.372   4.8406 5.072275 5.696426 
1 1 1    4    5   41 o   11.188   3.5413  -0.2357   1.1199   0.2550   1.8432  -0.9953   2.8539   10.779   4.6609   11.598   5.3327 -0.8183231 7.082523 
1 1 1    4    5   42 o   19.938   3.8596   4.9939   1.1889   3.0659   2.3839   6.9120   2.3716   15.972   5.7858   23.904   5.1099 -7.931411 7.719216 
1 1 1    4    5   43 o   37.899   1.9826   15.174   1.0571   13.554   1.9599   17.071   2.2948   35.765   2.7400   40.033   2.8661 -4.267670 3.965108 
1 1 1    4    6    0 o  288.259   3.3128  795.501   11.720  955.812   35.620  716.888   17.467  308.855   5.7664  267.662   3.2630 41.19272 6.625598 
1 1 1    4    6    1 o  484.827   8.3053   0.0000   0.0000  ?   ?   2360.32   80.532  ?   ?   484.827   8.3053      ?      ? 
1 1 1    4    6    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6    3 o  200.349   1.8477  395.931   5.1613  465.930   11.858  341.981   9.1392  215.805   2.7474  184.893   2.4715 30.91173 3.695437 
1 1 1    4    6    4 o  394.621   4.8145  1559.77   26.842  1484.15   51.901  1640.77   55.594  384.736   6.7451  404.506   6.8718 -19.77078 9.629021 
1 1 1    4    6    5 o  225.579   2.0888  508.281   6.6329  494.813   12.469  523.588   14.171  222.397   2.8034  228.762   3.0974 -6.364639 4.177620 
1 1 1    4    6    6 o  183.312   1.8298  330.834   4.6573  288.617   8.1408  387.278   10.884  169.865   2.3963  196.759   2.7658 -26.89395 3.659504 
1 1 1    4    6    7 o  283.096   2.5636  801.849   10.261  801.767   20.241  801.933   20.810  283.084   3.5752  283.109   3.6752 -0.2523804E-01 5.127275 
1 1 1    4    6    8 o  271.976   2.4860  731.125   9.4161  831.384   21.651  653.967   16.663  288.270   3.7554  255.683   3.2584 32.58711 4.971972 
1 1 1    4    6    9 o  117.347   1.2786  135.836   2.0945  161.280   4.7831  116.014   3.7263  126.990   1.8833  107.705   1.7299 19.28437 2.557179 
1 1 1    4    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   14 o  204.146   2.0990  415.863   6.0441  391.904   11.455  442.623   12.795  197.938   2.8937  210.354   3.0413 -12.41560 4.197958 
1 1 1    4    6   15 o  171.741   1.7637  292.689   4.2497  330.654   9.4126  261.439   7.7476  181.812   2.5886  161.670   2.3961 20.14183 3.527308 
1 1 1    4    6   16 o  246.769   2.3240  609.341   8.1075  608.056   16.463  610.587   15.974  246.510   3.3392  247.027   3.2333 -0.5174255 4.648065 
1 1 1    4    6   17 o   91.483   1.1694   82.351   1.4875   97.794   3.4621   70.717   2.6081   98.880   1.7507   84.087   1.5509 14.79369 2.338806 
1 1 1    4    6   18 o  352.854   3.2683  1246.22   16.291  1300.08   33.817  1196.17   31.433  360.190   4.6943  345.517   4.5486 14.67288 6.536530 
1 1 1    4    6   19 f  170.340   1.9739  290.662   4.7394  295.956   9.1146  284.928   9.8734  171.965   2.6501  168.716   2.9260 3.249268 3.947783 
1 1 1    4    6   20 o  304.991   4.0718  932.216   24.837  932.216   24.837  ?   ?   304.991   4.0718  ?   ?       ?      ? 
1 1 1    4    6   21 o  196.080   1.9347  384.739   5.3628  396.620   10.961  373.358   10.500  199.041   2.7534  193.119   2.7186 5.922211 3.869349 
1 1 1    4    6   22 o  295.269   5.2254  875.212   30.858  875.212   30.858  ?   ?   295.269   5.2254  ?   ?       ?      ? 
1 1 1    4    6   23 o  170.306   1.8279  290.185   4.3996  299.535   9.0501  281.340   8.5617  172.972   2.6161  167.640   2.5536 5.331390 3.655761 
1 1 1    4    6   24 o   54.176   1.2472   28.746   0.9371   22.340   1.6343   37.355   2.1965   47.251   1.7294   61.100   1.7974 -13.84899 2.494303 
1 1 1    4    6   25 o   20.856   2.7366   4.5591   0.7734   5.7385   1.4991   3.3024   1.5974   23.928   3.1326   17.785   4.4881 6.142962 5.473239 
1 1 1    4    6   26 f   38.342   1.8161   15.168   0.9274   17.314   1.6343   12.352   2.1443   41.586   1.9650   35.098   3.0547 6.488434 3.632122 
1 1 1    4    6   27 f  119.866   1.4382  141.195   2.3671  125.086   4.0305  164.118   5.7354  111.763   1.8031  127.969   2.2409 -16.20629 2.876303 
1 1 1    4    6   28 o   74.915   1.2794   56.202   1.3549   54.771   2.6542   57.695   2.7679   73.942   1.7948   75.888   1.8236 -1.946274 2.558702 
1 1 1    4    6   29 o   12.976   2.7153   1.7233   0.5319   1.7940   1.1151   1.6589   1.0168   13.235   3.9307   12.718   3.7472 0.5170717 5.430621 
1 1 1    4    6   30 o   74.673   1.2875   55.680   1.3542   49.422   2.5405   62.822   2.9000   70.201   1.8095   79.145   1.8321 -8.943924 2.575018 
1 1 1    4    6   31 o  142.753   1.6026  204.773   3.2328  199.452   6.2822  210.413   6.6601  140.856   2.2300  144.650   2.3021 -3.793625 3.205128 
1 1 1    4    6   32 o  101.118   1.4402  102.229   2.0477  111.600   4.4575   94.267   3.7878  105.363   2.1153   96.873   1.9550 8.489731 2.880377 
1 1 1    4    6   33 o   53.959   1.3385   29.253   1.0209   28.072   1.9968   30.490   2.0890   52.846   1.8893   55.073   1.8965 -2.227551 2.676969 
1 1 1    4    6   34 f   42.041   1.4416   17.830   0.8555   16.650   1.7142   19.006   1.7080   40.639   2.1090   43.442   1.9659 -2.803474 2.883169 
1 1 1    4    6   35 o   39.977   1.4895   16.053   0.8341   19.741   1.8125   12.909   1.5452   44.218   2.0495   35.737   2.1619 8.480537 2.978977 
1 1 1    4    6   36 f   27.337   1.9034   7.6487   0.7323   8.2114   1.4316   7.0595   1.4991   28.403   2.5200   26.271   2.8532 2.132458 3.806759 
1 1 1    4    6   37 o   65.460   1.4798   43.432   1.3691   44.971   2.8140   41.973   2.6665   66.580   2.1132   64.340   2.0722 2.240120 2.959659 
1 1 1    4    6   38 o   26.412   2.4868   7.3060   0.9262   6.5096   1.8002   8.1500   1.9077   24.896   3.6155   27.929   3.4153 -3.032907 4.973527 
1 1 1    4    6   39 f   14.160   3.5164   1.9272   0.9205   2.7617   1.4807   0.5560   2.4330   15.662   4.4923   12.658   5.4110 3.004309 7.032738 
1 1 1    4    6   40 o   14.279   3.3174   1.8446   0.8924   4.0151   1.8801  -0.1167   1.6988   18.555   4.9665   10.003   4.3995 8.552295 6.634881 
1 1 1    4    6   41 o   21.092   3.5766   5.3425   1.0486   5.7201   1.9016   4.8783   2.3378   22.338   4.4134   19.847   5.6294 2.491180 7.153227 
1 1 1    4    6   42 o   12.764   3.5830   1.4657   0.9240   1.2564   1.5360   1.7818   2.3194   11.759   4.5621   13.770   5.5261 -2.010626 7.165981 
1 1 1    4    6   43 o   32.602   2.4307   11.691   1.0963   12.340   2.0122   10.915   2.4084   33.962   2.9623   31.242   3.8545 2.720722 4.861356 
1 1 1    4    7    0 o  289.674   3.5584  840.344   14.576  834.305   28.843  846.514   29.467  288.625   4.9966  290.723   5.0678 -2.097687 7.116815 
1 1 1    4    7    1 o  287.289   2.4524  823.889   9.9376  878.127   21.049  775.381   18.825  296.219   3.5530  278.360   3.3814 17.85855 4.904898 
1 1 1    4    7    2 o  204.856   1.8916  417.606   5.4517  462.044   11.836  379.662   10.107  214.903   2.7539  194.810   2.5940 20.09325 3.783249 
1 1 1    4    7    3 o  160.607   1.5980  257.213   3.6187  278.083   7.7015  238.716   6.8260  166.732   2.3095  154.482   2.2093 12.25008 3.196096 
1 1 1    4    7    4 o  200.941   1.9340  403.445   5.4895  384.980   10.580  423.358   11.409  196.170   2.6966  205.713   2.7731 -9.543427 3.868087 
1 1 1    4    7    5 o  388.351   4.7617  1502.50   26.009  1343.97   48.123  1688.95   56.598  366.214   6.5703  410.489   6.8940 -44.27521 9.523495 
1 1 1    4    7    6 o  257.301   2.3174  650.835   8.2453  760.897   19.559  570.627   14.254  275.770   3.5463  238.833   2.9841 36.93716 4.634799 
1 1 1    4    7    7 o  526.081   6.3054  2766.60   46.677  2624.02   87.060  2931.41  100.629  511.583   8.5089  540.579   9.3076 -28.99597 12.61082 
1 1 1    4    7    8 o  406.403   3.4523  1643.93   19.724  1509.31   36.425  1802.92   43.020  388.366   4.6895  424.439   5.0679 -36.07217 6.904691 
1 1 1    4    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   12 o  572.035   9.5940  3280.74  109.762  3280.74  109.762  ?   ?   572.035   9.5940  ?   ?       ?      ? 
1 1 1    4    7   13 o  381.396   4.2133  1452.51   21.241  1439.00   34.969  1473.41   54.110  379.223   4.6106  383.569   7.0535 -4.346344 8.426688 
1 1 1    4    7   14 o  192.248   1.8824  369.686   5.1179  368.311   10.230  371.064   10.242  191.890   2.6655  192.606   2.6588 -0.7158203 3.764869 
1 1 1    4    7   15 o  332.102   2.8157  1103.67   13.223  1094.15   26.158  1113.39   26.739  330.657   3.9555  333.547   4.0082 -2.890289 5.631302 
1 1 1    4    7   16 o  207.598   2.0075  429.696   5.8757  390.675   11.090  473.668   12.497  197.609   2.8060  217.586   2.8717 -19.97716 4.015029 
1 1 1    4    7   17 o  227.918   2.1541  519.785   6.9318  518.814   13.412  520.823   14.346  227.702   2.9451  228.133   3.1443 -0.4302979 4.308172 
1 1 1    4    7   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   19 o  187.202   1.9734  350.707   5.2156  382.510   10.687  320.394   10.187  195.493   2.7335  178.911   2.8469 16.58243 3.946709 
1 1 1    4    7   20 o   81.259   1.2038   65.239   1.3680   78.010   3.0904   55.096   2.4545   88.305   1.7499   74.213   1.6537 14.09206 2.407635 
1 1 1    4    7   21 o  139.360   1.5080  194.296   2.9713  198.961   6.0426  189.782   5.8460  141.005   2.1427  137.715   2.1225 3.290176 3.015990 
1 1 1    4    7   22 o  379.023   3.4663  1440.92   18.571  1470.47   38.031  1412.71   36.293  382.803   4.9675  375.244   4.8359 7.559570 6.932638 
1 1 1    4    7   23 o   61.969   1.0903   38.420   0.9554   38.120   1.9231   38.716   1.8985   61.729   1.5577   62.210   1.5259 -0.4811897 2.180520 
1 1 1    4    7   24 o  256.370   2.4279  658.564   8.7907  665.508   18.189  652.068   17.013  257.661   3.5297  255.079   3.3348 2.581741 4.855881 
1 1 1    4    7   25 o  171.132   1.7902  291.546   4.3069  324.354   9.4065  263.839   7.9442  179.950   2.6136  162.314   2.4472 17.63611 3.580465 
1 1 1    4    7   26 o  119.464   1.4538  142.829   2.4537  145.696   5.0657  140.135   4.7585  120.623   2.0998  118.305   2.0111 2.317482 2.907553 
1 1 1    4    7   27 o  121.008   1.4486  145.027   2.4511  126.453   4.3930  168.471   5.5450  112.354   1.9550  129.662   2.1382 -17.30825 2.897234 
1 1 1    4    7   28 o  154.275   1.6571  237.823   3.5890  225.865   6.6171  251.996   7.8428  150.081   2.2045  158.468   2.4746 -8.387192 3.314107 
1 1 1    4    7   29 o   84.414   1.3368   71.645   1.5827   74.410   2.9891   68.533   3.3638   86.167   1.7344   82.661   2.0347 3.506470 2.673652 
1 1 1    4    7   30 o   89.560   1.3233   80.213   1.6635   83.942   3.6280   77.055   3.0720   91.460   1.9834   87.661   1.7522 3.798782 2.646524 
1 1 1    4    7   31 o   51.627   1.2168   26.697   0.8840   26.020   1.6589   27.470   1.8924   50.936   1.6284   52.318   1.8085 -1.382401 2.433579 
1 1 1    4    7   32 o   43.723   1.6662   19.313   1.0226   22.466   2.0828   16.272   2.0091   47.259   2.2036   40.187   2.4997 7.071796 3.332310 
1 1 1    4    7   33 o   66.766   1.3523   44.845   1.2715   38.935   2.4699   51.115   2.6204   62.216   1.9849   71.317   1.8372 -9.100449 2.704643 
1 1 1    4    7   34 o   16.722   3.1553   2.9623   0.8110   1.5145   1.6282   4.3991   1.6159   13.131   4.7791   20.313   4.1211 -7.181532 6.310559 
1 1 1    4    7   35 o   51.858   1.3906   26.922   1.0008   25.289   1.7695   29.049   2.3040   50.106   1.7657   53.609   2.1489 -3.503147 2.781266 
1 1 1    4    7   36 o   56.767   1.4066   32.540   1.1254   28.594   2.1596   36.833   2.3501   53.166   2.0310   60.369   1.9464 -7.203625 2.813118 
1 1 1    4    7   37 o   38.012   1.8860   14.574   0.9958   12.841   1.7449   16.878   2.3194   35.483   2.4588   40.540   2.8606 -5.057087 3.772051 
1 1 1    4    7   38 o   13.719   3.3448   1.6974   0.8692   3.0659   1.6835   0.2365   1.7971   16.540   4.8050   10.899   4.6544 5.641775 6.689641 
1 1 1    4    7   39 o   33.732   2.3882   12.012   1.1304   12.334   2.1350   11.649   2.4023   34.346   3.1081   33.118   3.6268 1.227436 4.776442 
1 1 1    4    7   40 o   12.902   3.6822   1.0927   1.0581   2.2487   2.2548   0.0707   1.9937   14.819   5.5858   10.985   4.7992 3.833960 7.364370 
1 1 1    4    7   41 o   11.970   3.5487   0.7094   0.9985   1.3240   1.5759  -0.3533   2.7249   12.034   4.6309   11.907   5.3784 0.1276922 7.097390 
1 1 1    4    7   42 o   28.115   2.9010   8.7864   1.1462   8.3958   2.1320   9.2406   2.4791   27.606   3.8614   28.623   4.3306 -1.017172 5.802090 
1 1 1    4    7   43 o   47.244   2.2653   23.848   1.4594   22.128   2.4852   26.296   3.5359   45.708   2.7186   48.780   3.6243 -3.072334 4.530635 
1 1 1    4    8    0 o  161.795   2.0623  265.725   4.3848  244.411   10.927  280.009   7.3236  156.280   3.4960  167.311   2.1886 -11.03137 4.124583 
1 1 1    4    8    1 o  389.585   4.8989  1514.60   26.861  1669.26   58.119  1381.70   49.945  407.954   7.1232  371.216   6.7272 36.73849 9.797709 
1 1 1    4    8    2 o  241.475   2.1221  582.792   7.2400  555.789   14.005  611.690   14.988  235.692   2.9711  247.258   3.0309 -11.56644 4.244255 
1 1 1    4    8    3 o  372.636   4.6351  1388.00   24.306  1458.24   52.285  1326.99   45.419  381.380   6.8548  363.891   6.2408 17.48904 9.270130 
1 1 1    4    8    4 o   52.649   0.7789   27.701   0.5765   28.041   1.2349   27.402   1.0813   52.952   1.1661   52.346   1.0329 0.6063995 1.557764 
1 1 1    4    8    5 o  337.944   3.6589  1132.23   16.380  1090.77   26.812  1197.33   42.096  330.148   4.0607  345.741   6.0877 -15.59256 7.317757 
1 1 1    4    8    6 o  339.624   2.9934  1151.32   14.339  1082.20   27.166  1228.60   30.370  328.860   4.1303  350.387   4.3337 -21.52710 5.986700 
1 1 1    4    8    7 o  327.904   2.9676  1075.36   13.756  1117.49   28.103  1034.97   26.944  334.191   4.2046  321.617   4.1889 12.57397 5.935108 
1 1 1    4    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8   10 o  257.186   3.4192  661.653   17.587  661.653   17.587  ?   ?   257.186   3.4192  ?   ?       ?      ? 
1 1 1    4    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8   12 o  210.682   2.0546  443.491   6.1076  431.920   11.671  456.195   12.813  207.804   2.8081  213.560   2.9999 -5.756332 4.109114 
1 1 1    4    8   13 o  437.165   4.4832  1923.16   26.816  1980.95   47.204  1847.16   62.085  444.887   5.3052  429.443   7.2286 15.44403 8.966453 
1 1 1    4    8   14 o  166.580   1.5767  277.401   3.7121  263.310   7.2591  292.147   7.5971  162.253   2.2370  170.907   2.2226 -8.654129 3.153394 
1 1 1    4    8   15 o  270.657   2.4736  732.529   9.4484  745.675   19.738  720.457   18.125  272.979   3.6152  268.335   3.3773 4.644226 4.947291 
1 1 1    4    8   16 o  305.245   2.6981  932.249   11.643  964.789   23.737  900.922   22.853  310.470   3.8228  300.019   3.8085 10.45111 5.396170 
1 1 1    4    8   17 o  368.165   3.2275  1357.23   16.798  1328.40   32.907  1387.30   34.314  364.179   4.5180  372.152   4.6102 -7.973267 6.454978 
1 1 1    4    8   18 o  195.717   2.0567  382.662   5.6676  396.739   12.110  370.277   10.654  199.086   3.0414  192.348   2.7694 6.737930 4.113310 
1 1 1    4    8   19 o  176.643   2.7191   0.0000   0.0000  ?   ?   312.305   9.6061  ?   ?   176.643   2.7191      ?      ? 
1 1 1    4    8   20 o  185.161   1.7932  343.293   4.6895  368.099   9.4925  319.073   9.2682  191.778   2.4749  178.543   2.5955 13.23486 3.586304 
1 1 1    4    8   21 o  138.259   1.4540  190.753   2.8318  218.078   5.9873  166.232   5.3729  147.629   2.0278  128.889   2.0843 18.74013 2.908010 
1 1 1    4    8   22 o  101.272   2.0389  102.631   2.8961  101.996   5.3821  103.370   6.2699  100.942   2.6660  101.602   3.0855 -0.6597672 4.077730 
1 1 1    4    8   23 o  128.326   1.4461  164.798   2.6241  165.022   5.2931  164.579   5.2040  128.412   2.0610  128.241   2.0290 0.1707306 2.892117 
1 1 1    4    8   24 o  303.466   2.7385  922.587   11.716  947.149   24.745  900.501   22.250  307.261   4.0267  299.671   3.7125 7.589447 5.476939 
1 1 1    4    8   25 o  111.943   1.4084  124.881   2.2140  117.538   4.0796  133.595   4.8415  108.366   1.8823  115.519   2.0955 -7.152962 2.816799 
1 1 1    4    8   26 o  129.966   1.5674  168.882   2.8568  165.277   5.2808  173.132   6.2239  128.472   2.0552  131.460   2.3672 -2.988205 3.134894 
1 1 1    4    8   27 o   97.302   1.2719   94.367   1.7415   86.670   3.2348  103.342   3.7724   93.030   1.7386  101.574   1.8570 -8.544044 2.543818 
1 1 1    4    8   28 o  125.023   1.4879  156.528   2.6263  162.460   5.4897  151.087   5.0350  127.283   2.1565  122.763   2.0507 4.519554 2.975870 
1 1 1    4    8   29 o   27.655   1.6732   7.6694   0.6440   5.7416   1.2012   9.8980   1.3885   23.906   2.5123   31.404   2.2108 -7.498512 3.346473 
1 1 1    4    8   30 o  145.364   1.6364  212.426   3.3615  201.710   6.6939  223.236   6.7523  141.665   2.3626  149.063   2.2649 -7.397842 3.272848 
1 1 1    4    8   31 o  130.293   1.5806  170.763   2.9002  171.706   5.5204  169.719   6.1102  130.712   2.1117  129.875   2.3523 0.8362579 3.161108 
1 1 1    4    8   32 o   84.765   1.4091   71.963   1.6729   69.215   3.0628   75.270   3.6864   83.018   1.8446   86.512   2.1306 -3.493546 2.818165 
1 1 1    4    8   33 o   39.722   1.5327   15.806   0.8569   14.042   1.5944   17.854   1.8524   37.344   2.1347   42.101   2.2000 -4.756367 3.065427 
1 1 1    4    8   34 o   93.253   1.5397   87.536   2.0261   94.667   4.2701   81.098   3.8554   96.848   2.2045   89.659   2.1500 7.188980 3.079369 
1 1 1    4    8   35 o   36.972   1.9353   13.998   0.9587   14.392   1.6312   13.437   2.3255   37.729   2.1618   36.216   3.2106 1.512482 3.870570 
1 1 1    4    8   36 o   12.808   3.1114   1.0797   0.8172  -0.9247   1.6835   2.9706   1.5882   9.1306   4.1594   16.485   4.6284 -7.354723 6.222764 
1 1 1    4    8   37 o   38.865   1.7719   15.437   0.9182   15.501   1.5391   15.342   2.2764   39.119   1.9671   38.611   2.9478 0.5081139 3.543880 
1 1 1    4    8   38 o   69.094   1.3998   48.402   1.3632   46.538   2.5774   50.494   2.8938   67.726   1.9028   70.463   2.0534 -2.736916 2.799538 
1 1 1    4    8   39 o   40.390   1.9090   17.027   1.0686   18.401   1.9814   15.418   2.3194   42.344   2.3397   38.435   3.0172 3.908573 3.818086 
1 1 1    4    8   40 o   29.839   2.7555   10.170   1.0240   12.528   1.8278   7.1670   2.3286   34.746   2.6303   24.932   4.8427 9.814014 5.510949 
1 1 1    4    8   41 f   38.216   2.0700   15.398   1.1169   15.514   2.3132   15.289   2.1596   38.291   3.0206   38.141   2.8311 0.1503525 4.139939 
1 1 1    4    8   42 o   26.790   3.1021   8.1718   1.1361   6.4727   2.1289   10.116   2.4361   23.432   4.7083   30.147   4.0403 -6.714867 6.204265 
1 1 1    4    8   43 o   29.611   3.4086   10.488   1.2751   10.681   2.1166   10.196   3.2072   31.267   3.3847   27.956   5.9176 3.311623 6.817182 
1 1 1    4    9    0 o  388.245   4.6327  1508.37   25.365  1570.06   53.609  1452.97   48.144  395.735   6.7734  380.755   6.3222 14.97925 9.265495 
1 1 1    4    9    1 o  249.458   2.8139  594.406   8.7778  726.417   26.032  527.247   13.243  269.349   4.8324  229.566   2.8844 39.78302 5.627798 
1 1 1    4    9    2 o  368.280   4.5446  1358.83   23.663  1315.97   46.513  1403.21   48.166  362.372   6.4179  374.188   6.4361 -11.81537 9.089108 
1 1 1    4    9    3 o  502.392   6.0360  2531.68   42.799  2497.87   82.244  2568.35   89.238  498.958   8.2415  505.826   8.8211 -6.868347 12.07204 
1 1 1    4    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9    5 o  137.188   1.5085  183.578   2.8477  153.886   4.8384  226.053   6.9212  124.041   1.9503  150.335   2.3019 -26.29354 3.017055 
1 1 1    4    9    6 o  610.115   9.9897   0.0000   0.0000  ?   ?   3735.24  121.897  ?   ?   610.115   9.9897      ?      ? 
1 1 1    4    9    7 o  576.497   9.4798   0.0000   0.0000  ?   ?   3332.59  109.302  ?   ?   576.497   9.4798      ?      ? 
1 1 1    4    9    8 o  300.431   3.8600   0.0000   0.0000  ?   ?   902.962   23.194  ?   ?   300.431   3.8600      ?      ? 
1 1 1    4    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9   10 o  390.650   6.7873  1527.97   53.029  1527.97   53.029  ?   ?   390.650   6.7873  ?   ?       ?      ? 
1 1 1    4    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9   13 o  422.478   3.6036  1784.11   21.487  1848.12   45.035  1725.70   41.094  429.706   5.2403  415.250   4.9481 14.45593 7.207239 
1 1 1    4    9   14 o  214.787   2.1211  460.707   6.4321  488.085   13.468  435.677   12.313  220.883   3.0486  208.691   2.9500 12.19276 4.242185 
1 1 1    4    9   15 o  392.743   3.3645  1535.15   18.552  1412.37   34.032  1682.30   40.787  375.605   4.5302  409.882   4.9754 -34.27655 6.728902 
1 1 1    4    9   16 o  272.948   2.4308  743.499   9.3486  703.967   17.581  788.391   19.965  265.228   3.3143  280.667   3.5567 -15.43854 4.861565 
1 1 1    4    9   17 o   68.066   1.1559   45.966   1.1041   52.335   2.4422   40.710   2.0152   72.334   1.6882   63.798   1.5794 8.536125 2.311799 
1 1 1    4    9   18 o  103.747   1.4777  106.675   2.1397   97.180   3.8246  118.733   4.8568   98.559   1.9403  108.935   2.2292 -10.37547 2.955361 
1 1 1    4    9   19 o  108.344   1.4277  116.822   2.1771  130.812   4.7094  104.795   4.0489  114.343   2.0593  102.345   1.9781 11.99828 2.855443 
1 1 1    4    9   20 o  215.844   2.0912  466.337   6.3810  486.478   12.982  446.868   12.549  220.427   2.9448  211.261   2.9701 9.166626 4.182469 
1 1 1    4    9   21 o  192.244   1.9785  365.997   5.3092  327.450   9.4710  415.171   12.082  180.863   2.6183  203.624   2.9668 -22.76042 3.956909 
1 1 1    4    9   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9   23 o   9.5059   2.8040   0.2031   0.5929   0.1536   0.9769   0.2796   1.5084   8.4467   3.5098   10.565   4.3739 -2.118387 5.608016 
1 1 1    4    9   24 f  133.294   1.5743  177.934   2.9330  178.753   5.3975  176.959   6.4235  133.642   2.0194  132.946   2.4159 0.6964874 3.148689 
1 1 1    4    9   25 o  156.939   1.6983  246.438   3.7657  262.269   7.7722  231.558   7.3052  161.824   2.4014  152.054   2.4022 9.769485 3.396654 
1 1 1    4    9   26 o  115.371   1.7539  133.611   2.7696  131.881   6.4666  134.907   4.8445  114.681   2.8194  116.062   2.0871 -1.380409 3.507790 
1 1 1    4    9   27 o   99.314   1.3069   98.799   1.8285   98.805   3.4806   98.792   3.8523   99.326   1.7521   99.303   1.9397 0.2306366E-01 2.613846 
1 1 1    4    9   28 o   25.427   2.1376   6.4987   0.7682   6.7369   1.5790   6.2730   1.4961   25.879   3.0508   24.975   2.9952 0.9041786 4.275291 
1 1 1    4    9   29 o   34.243   1.3376   11.739   0.6453   10.236   1.2349   13.385   1.3517   31.948   1.9327   36.537   1.8497 -4.589336 2.675257 
1 1 1    4    9   30 o  110.284   1.5785  121.886   2.4493  117.083   4.5773  127.414   5.2685  107.978   2.1195  112.590   2.3397 -4.611679 3.156982 
1 1 1    4    9   31 o   59.679   1.2726   35.481   1.0664   30.118   1.9630   41.859   2.3347   54.780   1.7917   64.579   1.8077 -9.798862 2.545165 
1 1 1    4    9   32 o   74.532   1.2684   55.792   1.3355   56.113   2.6081   55.456   2.7371   74.760   1.7443   74.304   1.8419 0.4561691 2.536765 
1 1 1    4    9   33 o   16.846   3.2938   3.0322   0.8245   3.6157   1.5084   2.3286   1.8186   18.413   4.1890   15.278   5.0841 3.134819 6.587554 
1 1 1    4    9   34 o   35.530   1.8219   12.950   0.8814   13.925   1.5667   11.695   2.0152   37.155   2.1084   33.905   2.9719 3.249695 3.643800 
1 1 1    4    9   35 o   90.675   1.4331   83.142   1.8345   87.125   3.6250   79.061   3.7140   92.909   1.9508   88.440   2.0997 4.468712 2.866108 
1 1 1    4    9   36 o   94.829   1.6943   91.184   2.2334   89.278   4.0120   93.576   5.0381   93.872   2.1370   95.786   2.6299 -1.913704 3.388625 
1 1 1    4    9   37 o   41.243   1.8258   17.290   1.0571   14.386   1.9599   20.690   2.2948   37.495   2.6136   44.990   2.5503 -7.495113 3.651682 
1 1 1    4    9   38 o   61.758   1.4968   39.059   1.2842   40.999   2.3624   36.747   2.8140   63.577   1.8579   59.939   2.3473 3.638222 2.993608 
1 1 1    4    9   39 o   66.905   1.4337   45.728   1.3524   47.911   2.6419   43.438   2.7709   68.607   1.9254   65.202   2.1249 3.405594 2.867458 
1 1 1    4    9   40 o   34.128   2.3136   12.343   1.1001   12.309   2.0060   12.383   2.4361   34.271   2.9267   33.986   3.5840 0.2847939 4.627169 
1 1 1    4    9   41 o   17.672   3.4772   3.6159   1.0245   6.1747   2.1074   1.1950   1.9937   22.906   4.7586   12.437   5.0713 10.46840 6.954339 
1 1 1    4    9   42 o   29.939   2.3171   9.6170   0.9738   9.1146   1.7971   10.211   2.1258   29.216   3.0756   30.661   3.4666 -1.445545 4.634283 
1 1 1    4    9   43 o   53.309   2.2420   31.047   1.6321   33.211   2.9307   28.327   3.6833   56.079   2.6130   50.539   3.6440 5.539696 4.484060 
1 1 1    4   10    0 o  377.736   4.6108  1429.64   24.625  1382.14   48.630  1478.36   49.886  371.377   6.5472  384.094   6.4940 -12.71710 9.221605 
1 1 1    4   10    1 o  385.235   4.6385  1484.44   25.184  1432.27   47.594  1543.06   53.483  378.091   6.2940  392.378   6.8153 -14.28674 9.277028 
1 1 1    4   10    2 o  281.354   2.4234  787.104   9.5708  722.638   17.532  864.604   21.077  268.753   3.2617  293.954   3.5851 -25.20111 4.846802 
1 1 1    4   10    3 o   43.935   0.7530   16.898   0.4151   32.526   1.2933   9.5109   0.6113   57.030   1.1339   30.839   0.9912 26.19117 1.506014 
1 1 1    4   10    4 o  430.541   5.1944  1855.45   31.581  1790.53   60.721  1925.81   65.808  422.721   7.1822  438.360   7.5062 -15.63812 10.38877 
1 1 1    4   10    5 o  251.626   2.3017  630.684   8.1451  678.795   17.673  589.556   15.108  260.484   3.3924  242.767   3.1116 17.71777 4.603317 
1 1 1    4   10    6 o  405.237   4.2226  1657.65   23.475  1544.71   53.364  1746.34   41.911  392.745   6.7937  417.729   5.0166 -24.98334 8.445114 
1 1 1    4   10    7 o  257.244   2.3534  662.007   8.5601  646.434   17.080  677.652   17.160  254.210   3.3595  260.277   3.2965 -6.067352 4.706716 
1 1 1    4   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   10    9 o  144.187   1.6186  206.358   3.2778  240.666   7.1854  177.580   6.0273  155.123   2.3160  133.250   2.2616 21.87317 3.237126 
1 1 1    4   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   10   11 o  333.790   2.9004  1114.20   13.682  1137.40   28.109  1092.21   26.659  337.171   4.1683  330.409   4.0342 6.761627 5.800843 
1 1 1    4   10   12 o  227.886   2.6853  520.914   8.3404  528.414   14.494  510.747   19.645  229.839   3.1530  225.934   4.3476 3.904984 5.370586 
1 1 1    4   10   13 o  645.330   10.735   0.0000   0.0000  ?   ?   4181.54  138.547  ?   ?   645.330   10.735      ?      ? 
1 1 1    4   10   14 o  310.065   2.7791  957.908   12.125  1037.40   26.244  889.651   22.536  321.961   4.0757  298.170   3.7791 23.79050 5.558102 
1 1 1    4   10   15 f   21.568   1.9595   5.0682   0.5059   0.7035   0.8571   11.357   1.2349   9.4382   3.4643   33.697   1.8324 -24.25896 3.919044 
1 1 1    4   10   16 o  165.677   1.6526  274.172   3.8663  295.459   8.0486  254.493   7.4404  171.856   2.3417  159.498   2.3324 12.35793 3.305109 
1 1 1    4   10   17 o  143.051   1.4672  203.708   2.9448  218.671   6.4758  191.229   5.4006  147.842   2.1901  138.260   1.9530 9.581131 2.934440 
1 1 1    4   10   18 o  169.921   1.9303  288.529   4.6315  267.006   8.9119  311.817   9.6430  163.334   2.7281  176.509   2.7316 -13.17451 3.860595 
1 1 1    4   10   19 o  198.386   2.0708  394.082   5.8082  401.264   11.548  386.814   11.686  200.208   2.8839  196.564   2.9725 3.644684 4.141610 
1 1 1    4   10   20 o  185.503   1.8780  343.092   4.9078  374.839   10.531  315.384   9.1914  193.503   2.7211  177.503   2.5891 15.99942 3.756023 
1 1 1    4   10   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   10   22 o   71.969   1.1777   51.832   1.1931   52.073   2.2641   51.563   2.5221   72.148   1.5690   71.790   1.7566 0.3576813 2.355310 
1 1 1    4   10   23 f  119.405   1.4727  142.682   2.4866  139.890   4.9306  145.524   5.0166  118.227   2.0852  120.584   2.0801 -2.357536 2.945337 
1 1 1    4   10   24 o   95.692   1.3583   91.498   1.8355   97.388   3.8277   86.071   3.5267   98.645   1.9401   92.738   1.9014 5.907104 2.716517 
1 1 1    4   10   25 o   82.582   1.2269   68.044   1.4286   61.283   2.7064   75.602   3.0259   78.251   1.7293   86.913   1.7408 -8.661621 2.453744 
1 1 1    4   10   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   10   27 o  148.441   1.6610  218.580   3.4187  200.909   5.9996  241.987   7.9473  141.580   2.1188  155.301   2.5587 -13.72021 3.322064 
1 1 1    4   10   28 o   63.962   1.2420   40.966   1.1227   39.143   2.1842   42.894   2.3101   62.500   1.7473   65.425   1.7655 -2.924633 2.483990 
1 1 1    4   10   29 o   39.618   1.3006   15.660   0.7214   12.494   1.3394   19.357   1.5636   35.296   1.8974   43.940   1.7793 -8.644775 2.601138 
1 1 1    4   10   30 o  133.699   1.6274  179.540   3.0714  183.414   6.4051  175.970   5.9013  135.063   2.3712  132.336   2.2297 2.727524 3.254817 
1 1 1    4   10   31 o   73.557   1.3578   54.353   1.4041   54.024   2.9891   54.645   2.6481   73.327   2.0382   73.786   1.7944 -0.4591217 2.715508 
1 1 1    4   10   32 o   60.949   1.2511   37.105   1.0627   35.325   1.9077   39.343   2.3992   59.331   1.6077   62.568   1.9173 -3.237316 2.502142 
1 1 1    4   10   33 o   79.232   1.3062   63.052   1.4586   61.609   2.7648   64.662   3.0874   78.293   1.7657   80.171   1.9255 -1.878494 2.612481 
1 1 1    4   10   34 o   39.324   1.4732   15.524   0.8127   14.574   1.4899   16.666   1.7879   38.026   1.9591   40.623   2.2006 -2.596382 2.946306 
1 1 1    4   10   35 o   65.170   1.4000   43.085   1.2822   38.492   2.6051   47.536   2.5252   61.691   2.1114   68.650   1.8392 -6.958855 2.800089 
1 1 1    4   10   36 o   63.552   1.5692   40.982   1.4099   40.523   2.8477   41.432   2.7924   63.185   2.2535   63.919   2.1844 -0.7335320 3.138420 
1 1 1    4   10   37 o   19.922   3.1712   4.4124   0.9323   2.2333   1.8616   6.5987   1.8678   14.754   5.1354   25.090   3.7221 -10.33655 6.342412 
1 1 1    4   10   38 o   30.852   2.2626   9.8770   0.9639   9.4925   1.6957   10.383   2.2333   30.311   2.7972   31.392   3.5572 -1.080906 4.525268 
1 1 1    4   10   39 o   11.297   3.2530  -0.0311   0.9264  -2.0582   1.7848   2.1565   1.9261   8.1725   3.9058   14.422   5.2030 -6.249332 6.505910 
1 1 1    4   10   40 o   51.246   1.7216   27.310   1.2350   29.645   2.3685   24.766   2.5805   53.699   2.2053   48.792   2.6444 4.907291 3.443287 
1 1 1    4   10   41 o   19.269   3.5728   4.5568   0.9979   5.2132   1.8463   3.7847   2.1719   21.106   4.5063   17.431   5.5456 3.674501 7.145664 
1 1 1    4   10   42 o   35.219   2.0172   13.161   1.0045   13.311   1.9968   13.010   2.0214   35.446   2.8167   34.992   2.8884 0.4536743 4.034409 
1 1 1    4   10   43 o   34.300   3.2103   13.631   1.4572   12.967   2.4084   14.647   3.6895   34.273   3.5136   34.327   5.3740 -0.5384445E-01 6.420684 
1 1 1    4   11    0 o  501.201   8.4572  2519.69   84.775  2519.69   84.775  ?   ?   501.201   8.4572  ?   ?       ?      ? 
1 1 1    4   11    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11    2 o  181.082   1.6519  322.788   4.1496  376.397   9.7259  282.894   7.2376  193.985   2.5069  168.179   2.1518 25.80606 3.303713 
1 1 1    4   11    3 o  386.172   4.9262  1482.89   26.647  1637.40   59.397  1357.17   48.329  404.242   7.3467  368.102   6.5646 36.14023 9.852302 
1 1 1    4   11    4 o  283.898   2.5461  803.450   10.175  859.570   21.916  754.811   18.994  293.114   3.7384  274.682   3.4575 18.43195 5.092142 
1 1 1    4   11    5 o  422.236   4.5234  1740.92   24.510  1616.30   38.302  1962.41   68.069  401.889   4.7652  442.582   7.6900 -40.69244 9.046746 
1 1 1    4   11    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11    7 o  466.201   7.9646   0.0000   0.0000  ?   ?   2177.14   74.262  ?   ?   466.201   7.9646      ?      ? 
1 1 1    4   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11   12 o  144.974   2.0472  211.940   3.9878  219.829   6.8229  200.844   9.5969  148.254   2.3011  141.694   3.3865 6.560196 4.094316 
1 1 1    4   11   13 o   74.924   1.1435   56.122   1.2093   55.576   2.3286   56.712   2.5160   74.545   1.5619   75.303   1.6706 -0.7579269 2.286948 
1 1 1    4   11   14 o  238.347   2.2037  560.331   7.2832  500.173   12.718  640.948   17.043  223.599   2.8440  253.095   3.3670 -29.49629 4.407357 
1 1 1    4   11   15 o   88.269   1.0696   77.814   1.3333   81.924   2.7802   74.026   2.5620   90.505   1.5359   86.032   1.4890 4.472870 2.139191 
1 1 1    4   11   16 o  193.929   1.8279  375.481   5.0031  351.959   9.5416  401.412   10.519  187.558   2.5436  200.299   2.6257 -12.74049 3.655741 
1 1 1    4   11   17 o   95.926   1.2386   89.202   1.6154   74.997   2.6757  110.844   4.0765   86.590   1.5450  105.262   1.9364 -18.67201 2.477244 
1 1 1    4   11   18 o  223.010   2.2660  493.907   7.0755  449.188   12.798  549.200   15.824  211.827   3.0209  234.193   3.3784 -22.36609 4.531999 
1 1 1    4   11   19 o   65.865   1.2122   43.403   1.1288   43.684   2.2333   43.115   2.2825   66.081   1.6899   65.649   1.7384 0.4319992 2.424387 
1 1 1    4   11   20 o  409.107   3.4990  1675.85   20.182  1770.47   42.851  1591.61   38.151  419.950   5.1020  398.264   4.7897 21.68527 6.997924 
1 1 1    4   11   21 o  284.314   2.6323  806.357   10.492  764.623   19.218  856.537   23.108  276.283   3.4780  292.345   3.9521 -16.06219 5.264584 
1 1 1    4   11   22 o  142.431   1.4967  200.840   2.9748  180.311   5.3023  227.079   6.7768  134.236   1.9750  150.627   2.2495 -16.39127 2.993497 
1 1 1    4   11   23 o  269.463   2.5880  728.185   9.8562  763.001   19.827  693.768   19.599  275.882   3.5933  263.043   3.7255 12.83865 5.176033 
1 1 1    4   11   24 o  132.221   1.5310  175.061   2.8616  168.478   5.7108  181.672   5.7354  129.727   2.2011  134.715   2.1287 -4.988861 3.062079 
1 1 1    4   11   25 o  182.458   1.9641  333.698   5.0672  339.413   10.107  327.951   10.162  184.029   2.7460  180.886   2.8090 3.143127 3.928224 
1 1 1    4   11   26 o   48.416   1.4573   23.992   0.9654   28.096   1.8063   19.280   2.0736   52.974   1.7049   43.858   2.3640 9.116329 2.914676 
1 1 1    4   11   27 o  105.674   1.4629  111.137   2.1259  106.328   3.6925  117.664   5.0104  103.028   1.7920  108.319   2.3128 -5.291580 2.925812 
1 1 1    4   11   28 o  143.496   1.6107  206.724   3.2671  214.370   6.5434  199.099   6.5249  146.156   2.2385  140.837   2.3165 5.319519 3.221319 
1 1 1    4   11   29 o  119.085   1.4623  142.289   2.4601  141.075   4.7800  143.576   5.0688  118.573   2.0157  119.597   2.1191 -1.024780 2.924637 
1 1 1    4   11   30 o   40.954   1.5759   17.181   0.8687   18.865   1.5268   14.958   2.0152   43.366   1.7603   38.542   2.6143 4.823952 3.151729 
1 1 1    4   11   31 o   56.383   1.3718   31.949   1.0909   35.414   2.2272   28.622   2.1381   59.390   1.8751   53.377   2.0028 6.013325 2.743579 
1 1 1    4   11   32 o   72.175   1.3460   52.339   1.3735   50.792   2.6972   53.944   2.7986   71.090   1.8971   73.260   1.9100 -2.169975 2.692041 
1 1 1    4   11   33 f   28.760   1.7141   8.3051   0.6932   9.6369   1.5022   7.1639   1.2872   30.887   2.4318   26.632   2.4165 4.254635 3.428290 
1 1 1    4   11   34 f   68.416   1.4963   47.333   1.4439   49.530   2.8262   45.039   2.9522   70.071   2.0167   66.760   2.2110 3.310936 2.992603 
1 1 1    4   11   35 o   51.735   1.3591   27.071   0.9922   28.926   1.9753   25.200   1.9937   53.538   1.8448   49.932   1.9964 3.606129 2.718260 
1 1 1    4   11   36 o   90.977   1.4608   83.852   1.8792   83.107   3.7847   84.587   3.7325   90.562   2.0896   91.392   2.0420 -0.8302460 2.921673 
1 1 1    4   11   37 o   25.923   2.7959   7.4866   0.9085   8.7613   1.5698   5.7354   2.1565   29.225   2.6857   22.621   4.9046 6.604017 5.591747 
1 1 1    4   11   38 o   34.111   2.0431   11.948   0.9719   10.942   1.7357   13.228   2.2088   32.584   2.6634   35.639   3.0988 -3.054737 4.086140 
1 1 1    4   11   39 o   41.542   1.8475   18.634   1.0045   26.253   1.9968   10.921   2.0214   50.776   1.9663   32.308   3.1283 18.46808 3.694928 
1 1 1    4   11   40 o   14.816   3.5183   1.7254   0.9394  -0.4639   1.5114   5.3207   2.4822   8.9168   4.0180   20.715   5.7766 -11.79787 7.036583 
1 1 1    4   11   41 o   21.445   3.5646   5.5338   1.0756   7.7476   2.3931   3.7263   1.9538   25.511   4.8649   17.379   5.2113 8.132332 7.129175 
1 1 1    4   11   42 o   45.589   1.8317   21.840   1.1790   20.014   2.2794   23.796   2.4422   43.597   2.6142   47.581   2.5664 -3.984089 3.663396 
1 1 1    4   11   43 o   38.677   4.0196   18.947   2.0206   18.220   3.4222   19.996   4.9336   39.590   4.3220   37.763   6.7785 1.827736 8.039139 
1 1 1    4   12    0 o  194.307   2.1810  378.119   5.7042  380.101   9.6768  375.272   13.895  194.940   2.4820  193.674   3.5871 1.266068 4.362082 
1 1 1    4   12    1 o  353.192   4.4297  1248.36   22.099  1156.15   42.999  1345.85   45.466  339.778   6.3275  366.606   6.2009 -26.82761 8.859329 
1 1 1    4   12    2 o  271.892   2.4498  735.552   9.3587  678.942   17.240  802.774   20.472  260.516   3.3088  283.269   3.6135 -22.75302 4.899556 
1 1 1    4   12    3 o  234.045   3.1147  547.943   14.580  547.943   14.580  ?   ?   234.045   3.1147  ?   ?       ?      ? 
1 1 1    4   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   12    5 o  444.145   7.3282  1975.66   65.096  1975.66   65.096  ?   ?   444.145   7.3282  ?   ?       ?      ? 
1 1 1    4   12    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   12    7 o  297.745   2.6690  884.949   11.217  949.364   23.571  826.469   21.400  308.058   3.8258  287.431   3.7225 20.62692 5.337993 
1 1 1    4   12    8 o  276.232   2.5257  762.269   9.8544  714.467   19.003  813.757   20.469  267.250   3.5554  285.215   3.5883 -17.96515 5.051383 
1 1 1    4   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   12   10 o  194.815   1.9703  376.973   5.3796  346.143   9.7843  414.628   11.950  186.031   2.6298  203.599   2.9347 -17.56812 3.940569 
1 1 1    4   12   11 o  418.346   5.0277  1752.60   29.741  1735.68   58.740  1769.96   60.242  416.305   7.0549  420.387   7.1651 -4.082275 10.05532 
1 1 1    4   12   12 o  659.003   10.607   0.0000   0.0000  ?   ?   4360.06  139.807  ?   ?   659.003   10.607      ?      ? 
1 1 1    4   12   13 o  132.225   1.3861  174.571   2.5879  185.269   5.4098  164.760   4.9613  136.101   1.9874  128.348   1.9327 7.753220 2.772237 
1 1 1    4   12   14 o  279.622   2.5108  781.717   9.9141  805.075   20.641  760.129   19.077  283.633   3.6386  275.611   3.4609 8.021332 5.021690 
1 1 1    4   12   15 o  112.122   1.8700  125.743   4.1933  125.743   4.1933  ?   ?   112.122   1.8700  ?   ?       ?      ? 
1 1 1    4   12   16 o  261.250   2.3624  680.170   8.6828  632.039   16.125  736.324   18.813  251.290   3.2084  271.210   3.4683 -19.91945 4.724755 
1 1 1    4   12   17 o  232.359   2.1359  540.488   7.0178  545.544   13.965  535.382   14.107  233.454   2.9910  231.265   3.0499 2.189072 4.271765 
1 1 1    4   12   18 o  331.178   3.1868  1097.68   14.859  1066.55   27.946  1133.04   31.731  326.211   4.2834  336.145   4.7198 -9.933868 6.373693 
1 1 1    4   12   19 o  294.994   2.8137  871.493   11.719  852.906   22.552  891.601   24.398  291.741   3.8650  298.248   4.0902 -6.507172 5.627417 
1 1 1    4   12   20 o  152.100   1.6874  232.141   3.6149  257.317   7.2530  207.126   7.2069  160.349   2.2616  143.851   2.5050 16.49831 3.374898 
1 1 1    4   12   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   12   22 o  194.560   1.9223  378.987   5.2787  380.455   10.970  377.625   10.174  194.914   2.8141  194.206   2.6195 0.7077332 3.844584 
1 1 1    4   12   23 o   31.268   1.4938   9.6604   0.6494   7.2530   1.1643   12.697   1.4684   26.919   2.1626   35.617   2.0614 -8.698347 2.987653 
1 1 1    4   12   24 o  180.697   1.9023  325.573   4.8363  354.665   10.482  300.650   8.9794  188.146   2.7855  173.249   2.5915 14.89636 3.804586 
1 1 1    4   12   25 o  165.839   1.9098  275.201   4.4489  269.147   8.2821  282.228   9.6123  163.895   2.5267  167.783   2.8645 -3.888016 3.819607 
1 1 1    4   12   26 o   78.256   1.2869   61.160   1.4206   67.163   3.0013   55.766   2.6972   81.891   1.8325   74.621   1.8073 7.269363 2.573790 
1 1 1    4   12   27 o   67.265   1.1309   44.946   1.0534   42.335   1.8524   48.387   2.4422   65.028   1.4243   69.501   1.7570 -4.472092 2.261787 
1 1 1    4   12   28 o  101.412   1.3581  102.978   1.9308  101.324   3.5697  104.927   4.2056  100.546   1.7751  102.278   2.0559 -1.732758 2.716252 
1 1 1    4   12   29 o   21.008   2.6816   4.6846   0.7576   6.0948   1.4807   3.2072   1.5514   24.590   3.0108   17.425   4.4383 7.165228 5.363119 
1 1 1    4   12   30 o   35.114   1.4279   12.416   0.7058   13.922   1.4223   10.933   1.4008   37.241   1.9096   32.987   2.1233 4.253952 2.855742 
1 1 1    4   12   31 o   26.096   1.5955   6.8243   0.5860   5.8798   1.1028   7.8950   1.2503   24.175   2.2810   28.017   2.2314 -3.841774 3.190906 
1 1 1    4   12   32 o   65.318   1.3849   42.911   1.2787   44.470   2.5620   41.358   2.5528   66.508   1.9261   64.127   1.9904 2.380844 2.769788 
1 1 1    4   12   33 f   75.352   1.4172   56.324   1.4709   50.857   2.5313   63.907   3.5113   71.111   1.7798   79.593   2.2058 -8.482071 2.834299 
1 1 1    4   12   34 o   28.694   2.3429   8.4249   0.9353   8.3220   1.6896   8.5524   2.0951   28.568   2.9571   28.819   3.6349 -0.2509880 4.685857 
1 1 1    4   12   35 o   56.684   1.4827   32.533   1.1881   31.423   2.3747   33.645   2.3777   55.705   2.1314   57.664   2.0617 -1.958241 2.965424 
1 1 1    4   12   36 o   79.399   1.4232   63.740   1.5938   61.302   3.0290   66.447   3.3638   77.832   1.9458   80.966   2.0773 -3.134094 2.846316 
1 1 1    4   12   37 o   18.066   3.5648   3.6888   0.9476   3.4007   1.9784   3.9537   1.8186   17.385   5.2502   18.746   4.8236 -1.360472 7.129686 
1 1 1    4   12   38 o   22.295   3.2115   5.5882   0.9738   5.3545   2.0644   5.7969   1.8432   21.668   4.8810   22.923   4.1749 -1.255360 6.422928 
1 1 1    4   12   39 o   40.748   1.8343   17.639   0.9971   20.420   1.7818   14.107   2.2641   44.764   1.9901   36.731   3.0820 8.033806 3.668692 
1 1 1    4   12   40 f   41.803   1.8445   18.200   1.0886   18.745   2.1350   17.633   2.2211   42.501   2.5117   41.104   2.7018 1.397182 3.688948 
1 1 1    4   12   41 o   32.136   2.4382   11.081   1.0266   10.617   1.6681   11.824   2.6696   31.806   2.6223   32.467   4.1112 -0.6616917 4.876308 
1 1 1    4   12   42 o   20.852   3.0685   5.3380   0.8977   2.9645   1.9231   7.4158   1.6835   15.516   5.2280   26.187   3.2143 -10.67155 6.137090 
1 1 1    4   12   43 o   28.258   4.3557   10.109   1.5209   7.6708   2.2948   14.899   4.5097   25.044   4.7535   31.471   7.3002 -6.426777 8.711392 
1 1 1    4   13    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13    1 o  436.160   5.3923  1905.37   33.208  1919.42   68.804  1892.27   64.189  437.689   7.8599  434.631   7.3844 3.058441 10.78453 
1 1 1    4   13    2 o  201.128   1.7949  404.468   5.1039  391.809   10.024  417.601   10.399  197.922   2.5323  204.333   2.5446 -6.410507 3.589879 
1 1 1    4   13    3 o  312.700   3.8992   0.0000   0.0000  ?   ?   978.244   24.386  ?   ?   312.700   3.8992      ?      ? 
1 1 1    4   13    4 o  530.254   6.1906   0.0000   0.0000  ?   ?   2814.69   65.652  ?   ?   530.254   6.1906      ?      ? 
1 1 1    4   13    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13    6 o  191.130   2.1945  368.042   5.8687  324.996   12.165  408.164   11.339  180.249   3.3745  202.010   2.8065 -21.76036 4.389049 
1 1 1    4   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13    9 o  325.626   3.5182  1070.12   15.788  1135.96   28.557  988.716   35.310  336.954   4.2376  314.299   5.6172 22.65561 7.036322 
1 1 1    4   13   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13   11 o  133.309   1.6893  179.626   3.1379  210.149   6.1716  148.055   6.3836  144.954   2.1288  121.664   2.6235 23.29034 3.378519 
1 1 1    4   13   12 o  419.165   3.5377  1758.06   20.958  1724.84   40.861  1793.04   43.026  415.109   4.9217  423.222   5.0832 -8.112762 7.075438 
1 1 1    4   13   13 o  287.475   2.6385  824.517   10.688  879.215   22.840  776.411   20.088  296.402   3.8529  278.548   3.6058 17.85403 5.277017 
1 1 1    4   13   14 o  192.482   1.9097  369.746   5.1865  397.292   10.949  344.952   9.8550  199.276   2.7471  185.689   2.6536 13.58722 3.819456 
1 1 1    4   13   15 o  131.929   1.4649  173.777   2.7274  183.386   5.7385  165.074   5.1978  135.397   2.1191  128.461   2.0231 6.935944 2.929790 
1 1 1    4   13   16 o  242.267   2.2369  585.994   7.6462  539.959   14.537  637.077   16.131  232.257   3.1294  252.276   3.1971 -20.01857 4.473798 
1 1 1    4   13   17 o  315.602   2.9548  995.991   13.147  954.067   24.871  1043.01   27.891  308.593   4.0297  322.611   4.3227 -14.01776 5.909655 
1 1 1    4   13   18 o  105.986   1.4845  110.405   2.1866   93.094   3.8246  133.515   5.1057   96.461   1.9825  115.512   2.2100 -19.05162 2.968905 
1 1 1    4   13   19 o   58.212   1.2510   33.795   1.0102   44.814   2.2088   24.508   1.8616   66.930   1.6501   49.493   1.8807 17.43700 2.501935 
1 1 1    4   13   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13   21 o  127.626   2.8499  163.086   7.2745  163.086   7.2745  ?   ?   127.626   2.8499  ?   ?       ?      ? 
1 1 1    4   13   22 o  151.331   1.6851  227.175   3.5741  259.132   7.9718  201.204   6.4788  160.884   2.4775  141.777   2.2849 19.10663 3.370261 
1 1 1    4   13   23 o  255.372   2.4290  653.766   8.7721  648.966   17.550  658.563   17.538  254.433   3.4489  256.312   3.4212 -1.879425 4.857961 
1 1 1    4   13   24 o   80.705   1.2832   65.227   1.4599   73.043   2.9921   57.781   2.8508   85.431   1.7512   75.979   1.8761 9.451897 2.566385 
1 1 1    4   13   25 o   81.424   1.3946   66.178   1.6014   60.497   3.0290   72.551   3.3976   77.729   1.9484   85.119   1.9958 -7.389862 2.789192 
1 1 1    4   13   26 o  136.295   1.5351  186.045   2.9558  191.634   6.1163  180.818   5.7201  138.268   2.2118  134.321   2.1293 3.947235 3.070118 
1 1 1    4   13   27 o  130.540   1.5503  171.293   2.8447  177.518   5.4221  164.423   5.9843  133.067   2.0373  128.013   2.3374 5.053680 3.100649 
1 1 1    4   13   28 o   46.945   1.2816   21.962   0.8422   17.520   1.5575   27.193   1.8340   41.803   1.8629   52.087   1.7605 -10.28471 2.563171 
1 1 1    4   13   29 o   57.728   1.2102   33.501   0.9786   34.585   1.8340   32.262   2.0982   58.744   1.5610   56.712   1.8499 2.032021 2.420486 
1 1 1    4   13   30 o   55.268   1.4301   30.423   1.0972   28.413   1.9384   33.045   2.5283   53.206   1.8216   57.331   2.2050 -4.124836 2.860115 
1 1 1    4   13   31 o   64.601   1.3231   42.157   1.1981   48.574   2.3962   35.740   2.3962   69.568   1.7222   59.634   2.0090 9.933857 2.646147 
1 1 1    4   13   32 o   66.137   1.2313   43.958   1.1470   44.326   2.1873   43.552   2.4115   66.444   1.6459   65.830   1.8316 0.6142807 2.462528 
1 1 1    4   13   33 o   19.391   2.5774   3.9362   0.6896   3.4806   1.3916   4.3837   1.3670   18.055   3.9619   20.727   3.2977 -2.672556 5.154709 
1 1 1    4   13   34 o   60.648   1.3544   37.172   1.1567   38.778   2.2333   35.448   2.3992   62.039   1.7999   59.257   2.0244 2.782154 2.708900 
1 1 1    4   13   35 o   27.469   2.4482   7.6586   0.9306   6.6140   1.6097   9.0900   2.2057   25.361   3.1736   29.577   3.7287 -4.215940 4.896462 
1 1 1    4   13   36 o   18.738   3.0696   3.8810   0.8064   2.9491   1.6067   4.8200   1.6189   16.359   4.6753   21.118   3.9789 -4.758169 6.139276 
1 1 1    4   13   37 o   53.873   1.6191   29.623   1.2317   27.488   2.4392   31.801   2.4883   51.882   2.3507   55.863   2.2272 -3.981472 3.238205 
1 1 1    4   13   38 o   37.859   1.7543   14.752   0.9377   13.852   1.8801   15.649   1.8708   36.669   2.5635   39.048   2.3956 -2.378689 3.508627 
1 1 1    4   13   39 o   39.858   2.2873   17.119   1.2384   21.443   2.4023   12.518   2.5559   45.515   2.6390   34.200   3.7367 11.31520 4.574620 
1 1 1    4   13   40 o   41.697   1.8573   17.986   1.0814   16.693   1.9446   19.605   2.4361   40.147   2.4218   43.246   2.8165 -3.099281 3.714577 
1 1 1    4   13   41 o   11.496   3.5366   0.1035   1.1119  -1.1735   2.1934   1.4162   2.2548   9.8872   4.5958   13.105   5.3766 -3.218026 7.073133 
1 1 1    4   13   42 o   30.573   2.3218   10.159   1.0007   11.102   2.0122   9.2252   1.9907   32.094   3.1348   29.053   3.4260 3.041767 4.643695 
1 1 1    4   14    0 o  337.770   3.5408  1132.85   15.937  1097.95   26.339  1186.32   40.351  331.279   3.9754  344.261   5.8605 -12.98245 7.081591 
1 1 1    4   14    1 o  433.418   5.2130  1868.37   31.706  1699.04   57.935  2073.05   70.032  411.908   7.0325  454.928   7.6971 -43.02054 10.42597 
1 1 1    4   14    2 o  311.237   3.2257  974.330   13.856  928.253   31.218  1011.10   24.914  304.562   5.1250  317.911   3.9184 -13.34882 6.451306 
1 1 1    4   14    3 o  106.046   1.3869  111.359   2.0012  119.384   4.8691  105.760   3.3976  109.256   2.2283  102.836   1.6520 6.419930 2.773875 
1 1 1    4   14    4 o  148.266   1.4856  219.854   3.1150  219.866   6.2054  219.841   6.2546  148.270   2.0926  148.262   2.1093 0.8422852E-02 2.971227 
1 1 1    4   14    5 o  285.204   3.0597  806.005   11.765  857.659   29.187  771.124   19.710  292.762   4.9848  277.645   3.5495 15.11728 6.119375 
1 1 1    4   14    6 o  325.412   2.8575  1059.27   13.149  1040.55   26.008  1078.41   26.594  322.505   4.0321  328.320   4.0501 -5.814392 5.714972 
1 1 1    4   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   14    8 o  184.139   3.3474  339.179   12.328  339.179   12.328  ?   ?   184.139   3.3474  ?   ?       ?      ? 
1 1 1    4   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   14   10 o  164.575   2.4067  266.877   5.5251  331.849   12.611  216.213   9.8335  182.133   3.4619  147.016   3.3443 35.11702 4.813459 
1 1 1    4   14   11 o  262.902   2.3778  690.988   8.8236  678.543   16.942  704.513   18.414  260.438   3.2526  265.368   3.4694 -4.930054 4.755687 
1 1 1    4   14   12 o  450.160   3.8485  2022.99   24.378  2138.01   52.531  1923.40   45.487  462.033   5.6848  438.287   5.1892 23.74646 7.697044 
1 1 1    4   14   13 o  282.808   2.5198  800.125   10.074  784.671   19.731  816.245   20.582  280.021   3.5232  285.595   3.6034 -5.573608 5.039613 
1 1 1    4   14   14 o   48.895   0.9780   24.169   0.6658   28.735   1.3210   19.529   1.3425   53.603   1.2322   44.188   1.5190 9.414886 1.955950 
1 1 1    4   14   15 o  173.864   1.6726  301.091   4.0957  339.766   8.7798  267.273   7.6769  184.283   2.3821  163.446   2.3485 20.83638 3.345127 
1 1 1    4   14   16 o  217.458   1.9754  472.969   6.0713  455.365   11.827  491.538   12.475  213.304   2.7724  221.612   2.8147 -8.307404 3.950770 
1 1 1    4   14   17 o  260.175   2.3757  677.578   8.7355  666.255   17.028  689.507   17.937  257.950   3.3007  262.400   3.4179 -4.450165 4.751493 
1 1 1    4   14   18 o  165.118   1.8850  272.742   4.3995  284.141   9.0225  261.894   8.5862  168.483   2.6776  161.754   2.6541 6.728882 3.770098 
1 1 1    4   14   19 o   21.574   1.6844   4.6563   0.5131   4.5957   0.9892   4.7217   1.0660   21.429   2.3080   21.720   2.4540 -0.2905273 3.368838 
1 1 1    4   14   20 o  156.311   1.7883  243.444   3.9148  231.300   7.1424  258.174   8.6630  152.026   2.3491  160.596   2.6972 -8.569183 3.576697 
1 1 1    4   14   21 o   50.753   1.1725   25.741   0.8407   24.343   1.6251   27.239   1.7418   49.327   1.6473   52.179   1.6691 -2.852283 2.345060 
1 1 1    4   14   22 o  260.253   2.4353  672.932   8.8448  617.794   15.824  742.809   20.054  248.314   3.1863  272.192   3.6838 -23.87846 4.870592 
1 1 1    4   14   23 o   73.846   1.2974   54.450   1.3519   51.186   2.5713   58.070   2.8508   71.518   1.7976   76.174   1.8713 -4.655540 2.594815 
1 1 1    4   14   24 o  107.552   1.3972  116.059   2.1173  122.186   4.1226  109.590   4.3530  110.483   1.8657  104.621   2.0804 5.861786 2.794431 
1 1 1    4   14   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   14   26 o   75.495   1.2906   56.357   1.3620   67.756   3.0843   47.343   2.4392   82.240   1.8752   68.751   1.7739 13.48952 2.581288 
1 1 1    4   14   27 o   21.254   2.2823   4.5572   0.6837   4.3530   1.4100   4.7493   1.3271   20.784   3.3922   21.725   3.0543 -0.9412308 4.564648 
1 1 1    4   14   28 o   19.664   2.6153   3.9836   0.6906   3.5236   1.2257   4.5773   1.5821   18.391   3.4595   20.937   3.9231 -2.546347 5.230597 
1 1 1    4   14   29 o   59.933   1.3174   35.815   1.1019   33.734   1.9814   38.421   2.4822   58.000   1.7081   61.867   2.0061 -3.866550 2.634768 
1 1 1    4   14   30 o   34.969   1.5352   12.308   0.7580   12.985   1.5053   11.621   1.5268   35.946   2.0938   33.993   2.2458 1.952908 3.070435 
1 1 1    4   14   31 o   39.701   1.6403   15.868   0.9205   15.130   1.8063   16.635   1.8770   38.759   2.3302   40.644   2.3091 -1.884983 3.280535 
1 1 1    4   14   32 o   82.271   1.4121   68.241   1.6312   70.214   3.0843   66.026   3.4621   83.572   1.8453   80.969   2.1379 2.603203 2.824148 
1 1 1    4   14   33 o   41.060   1.4516   17.236   0.8239   19.532   1.5514   14.635   1.7572   44.062   1.7604   38.059   2.3085 6.003296 2.903169 
1 1 1    4   14   34 o   75.368   1.4279   57.543   1.5150   62.598   2.9891   52.347   3.0720   78.779   1.8971   71.958   2.1346 6.820854 2.855790 
1 1 1    4   14   35 o   18.564   3.0386   3.7271   0.7471   3.9260   1.1981   3.3976   1.9845   19.555   3.0634   17.573   5.2487 1.982172 6.077217 
1 1 1    4   14   36 o   44.810   1.5711   20.187   0.9855   17.363   1.7756   23.710   2.2149   41.351   2.1470   48.269   2.2943 -6.918045 3.142245 
1 1 1    4   14   37 o   44.626   1.5267   20.232   0.9240   19.946   1.5790   20.635   2.2272   44.380   1.7790   44.873   2.4817 -0.4930801 3.053421 
1 1 1    4   14   38 o   25.129   2.6603   6.7344   0.9426   5.9812   1.8186   7.5448   1.9569   23.635   3.8472   26.623   3.6752 -2.987255 5.320544 
1 1 1    4   14   39 o   21.063   2.8628   5.0243   0.8354   2.3654   1.5729   8.0363   1.7818   14.536   4.7281   27.590   3.2290 -13.05394 5.725527 
1 1 1    4   14   40 o   10.480   3.4841  -1.4638   1.2252  -1.5483   2.0183  -1.3332   3.1181   9.1669   4.3027   11.794   5.4810 -2.626766 6.968158 
1 1 1    4   14   41 o   14.284   3.4909   2.2603   0.8805   2.7740   1.4561   1.4746   2.2272   15.388   4.4683   13.180   5.3648 2.207979 6.981867 
1 1 1    4   14   42 o   45.727   1.8428   22.078   1.1862   22.819   2.2825   21.277   2.4699   46.668   2.4455   44.787   2.7574 1.880646 3.685574 
1 1 1    4   15    0 o  217.229   2.5292  470.405   7.0597  465.558   11.247  478.577   18.963  215.749   2.6064  218.710   4.3353 -2.960999 5.058482 
1 1 1    4   15    1 o  420.836   4.3711  1771.10   24.354  1764.59   40.249  1781.08   61.670  419.943   4.7922  421.730   7.3116 -1.787170 8.742141 
1 1 1    4   15    2 o  281.004   2.4899  786.978   9.8583  728.407   18.490  853.868   21.117  269.849   3.4261  292.160   3.6139 -22.31137 4.979798 
1 1 1    4   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15    4 o  519.722   6.0399  2705.94   44.386  2663.73   87.583  2749.30   89.994  515.620   8.4929  523.825   8.5901 -8.205017 12.07973 
1 1 1    4   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15    7 o  206.739   2.6354  425.251   7.6666  474.599   16.623  383.007   14.229  217.808   3.8159  195.669   3.6361 22.13895 5.270881 
1 1 1    4   15    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15    9 o  289.899   3.6737  839.094   15.015  886.407   31.890  796.996   28.376  297.595   5.3580  282.202   5.0276 15.39313 7.347459 
1 1 1    4   15   10 o   71.308   1.0405   51.180   1.0398   43.810   2.0982   58.420   2.0613   66.186   1.5851   76.431   1.3485 -10.24464 2.081063 
1 1 1    4   15   11 o  234.036   2.1542  543.845   7.0398  592.773   15.882  504.892   12.644  243.412   3.2624  224.659   2.8141 18.75339 4.308433 
1 1 1    4   15   12 o  279.216   2.5089  778.591   9.8721  811.960   20.994  748.971   18.635  284.845   3.6852  273.588   3.4056 11.25693 5.017841 
1 1 1    4   15   13 o  209.102   1.9042  436.173   5.6147  468.685   11.929  407.261   10.608  216.440   2.7556  201.764   2.6287 14.67662 3.808366 
1 1 1    4   15   14 o   56.084   1.0317   30.710   0.7999   23.022   1.3855   41.211   1.8924   47.977   1.4439   64.190   1.4740 -16.21340 2.063381 
1 1 1    4   15   15 o  293.466   3.7020  862.396   21.728  862.396   21.728  ?   ?   293.466   3.7020  ?   ?       ?      ? 
1 1 1    4   15   16 o  124.303   1.3249  153.915   2.3192  141.423   4.3315  168.312   4.9920  118.899   1.8215  129.708   1.9243 -10.80891 2.649708 
1 1 1    4   15   17 o  311.201   2.7941  969.956   12.291  1015.70   25.117  926.121   24.069  318.384   3.9444  304.018   3.9585 14.36560 5.588203 
1 1 1    4   15   18 o  122.777   1.5237  150.350   2.6371  168.210   5.5941  134.421   4.9889  129.653   2.1573  115.902   2.1522 13.75090 3.047324 
1 1 1    4   15   19 o   77.329   1.1621   60.264   1.2429   63.765   2.2641   56.003   2.7556   79.841   1.4179   74.816   1.8416 5.025398 2.324156 
1 1 1    4   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15   21 o   51.568   1.1574   26.788   0.8360   23.289   1.7080   30.142   1.6374   48.245   1.7702   54.891   1.4915 -6.646267 2.314734 
1 1 1    4   15   22 o  105.589   1.3644  111.104   2.0253  104.300   3.7509  119.089   4.4022  102.093   1.8370  109.084   2.0178 -6.990463 2.728745 
1 1 1    4   15   23 o   13.492   3.0311   1.7589   0.6254   1.8186   1.0107   1.6620   1.6404   13.268   3.6816   13.716   4.8162 -0.4484777 6.062148 
1 1 1    4   15   24 o   72.483   1.2919   52.570   1.3134   52.313   2.4422   52.869   2.8416   72.296   1.6890   72.669   1.9552 -0.3724899 2.583710 
1 1 1    4   15   25 o   65.222   1.1903   41.419   1.0586   35.300   1.7664   50.571   2.6419   59.385   1.4872   71.060   1.8589 -11.67432 2.380662 
1 1 1    4   15   26 o  107.283   1.4613  115.364   2.2151  122.858   4.5005  108.101   4.3622  110.718   2.0324  103.848   2.1003 6.870316 2.922665 
1 1 1    4   15   27 o  116.339   1.4389  135.785   2.3560  136.464   4.4667  135.027   4.9859  116.667   1.9143  116.011   2.1489 0.6552429 2.877872 
1 1 1    4   15   28 o  103.287   1.4550  106.486   2.1110   89.168   3.9291  126.594   4.5619   94.256   2.0843  112.318   2.0308 -18.06256 2.910034 
1 1 1    4   15   29 o   42.248   1.4093   17.814   0.8374   20.447   1.8155   15.560   1.5544   45.127   2.0116   39.369   1.9742 5.758202 2.818514 
1 1 1    4   15   30 o   57.787   1.3608   33.154   1.0949   29.884   1.9384   37.398   2.5160   54.568   1.7762   61.006   2.0621 -6.437874 2.721546 
1 1 1    4   15   31 o   46.811   1.3772   21.938   0.9082   20.029   1.7019   24.121   1.9476   44.642   1.9061   48.980   1.9882 -4.337505 2.754347 
1 1 1    4   15   32 o   33.537   1.8202   11.284   0.8540   12.429   1.9139   10.362   1.5421   35.039   2.7311   32.036   2.4069 3.002705 3.640314 
1 1 1    4   15   33 o   71.804   1.4943   52.243   1.5071   55.953   2.9092   48.255   3.1273   74.508   1.9523   69.100   2.2629 5.408226 2.988628 
1 1 1    4   15   34 o  104.117   1.5795  109.764   2.3228  118.303   4.7524  101.600   4.5435  108.098   2.1982  100.136   2.2686 7.961052 3.158925 
1 1 1    4   15   35 o   16.232   3.4142   2.7843   0.8649   4.0550   1.8862   1.7080   1.5974   19.112   4.9092   13.352   4.7461 5.759846 6.828360 
1 1 1    4   15   36 o   37.844   1.9472   14.879   1.0212   16.942   1.9446   12.598   2.1504   40.762   2.3853   34.926   3.0785 5.835373 3.894443 
1 1 1    4   15   37 o   12.628   3.4870   0.9475   0.9406  -0.3318   1.6988   2.5344   2.1074   9.7982   4.3444   15.457   5.4556 -5.659294 6.974097 
1 1 1    4   15   38 o   54.322   1.4336   30.085   1.1008   30.447   2.2518   29.740   2.1535   54.623   2.0612   54.021   1.9932 0.6024208 2.867278 
1 1 1    4   15   39 o   26.413   2.8138   7.6033   1.0456   7.5049   2.2026   7.6923   1.9907   26.117   4.2169   26.709   3.7266 -0.5919609 5.627561 
1 1 1    4   15   40 o   39.305   1.9525   16.153   1.0812   14.503   2.0275   18.039   2.3163   37.187   2.7261   41.423   2.7959 -4.236298 3.904939 
1 1 1    4   15   41 o   23.584   3.1432   6.3879   1.0227   7.7783   2.1965   5.1763   1.9139   26.309   4.1744   20.858   4.7003 5.450552 6.286373 
1 1 1    4   15   42 o   11.861   3.3919   1.2077   0.8285   1.0629   1.3302   1.4469   2.1965   10.865   4.2392   12.857   5.2960 -1.992208 6.783745 
1 1 1    4   16    0 f  434.329   4.5777  1875.88   26.054  1832.93   42.255  1944.95   67.956  427.990   4.9365  440.669   7.7105 -12.67960 9.155375 
1 1 1    4   16    1 o  132.449   1.8811  152.792   2.3396  132.391   3.0044  224.594   10.574  115.059   1.3056  149.840   3.5284 -34.78117 3.762183 
1 1 1    4   16    2 o  105.013   1.6484  110.285   3.4621  110.285   3.4621  ?   ?   105.013   1.6484  ?   ?       ?      ? 
1 1 1    4   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   16    6 o  500.063   5.1457  2472.44   34.027  2356.70   55.410  2656.63   88.172  485.235   5.7096  514.892   8.5622 -29.65759 10.29130 
1 1 1    4   16    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   16    8 o  436.342   5.1536  1906.81   31.731  1912.77   66.066  1901.30   61.056  436.971   7.5596  435.713   7.0064 1.258118 10.30715 
1 1 1    4   16    9 o  255.033   3.2444  649.580   11.645  673.769   24.954  628.414   21.836  259.467   4.8087  250.600   4.3567 8.867264 6.488773 
1 1 1    4   16   10 o  137.939   1.5242  190.146   2.9626  193.588   6.2669  187.060   5.6187  139.121   2.2523  136.758   2.0542 2.363327 3.048413 
1 1 1    4   16   11 o  191.294   1.8068  364.857   4.8631  386.645   10.491  346.030   9.0655  196.597   2.6681  185.990   2.4371 10.60645 3.613616 
1 1 1    4   16   12 o  210.285   2.0502  438.079   6.0319  497.338   13.578  390.712   10.853  222.949   3.0451  197.620   2.7460 25.32922 4.100426 
1 1 1    4   16   13 o  341.469   3.0403  1167.50   14.682  1173.98   29.491  1161.07   29.236  342.412   4.3064  340.525   4.2928 1.886780 6.080560 
1 1 1    4   16   14 o  100.988   1.1783  101.590   1.6762   93.207   3.1365  111.213   3.6004   96.533   1.6246  105.444   1.7073 -8.910942 2.356691 
1 1 1    4   16   15 o  187.819   1.8459  350.484   4.8684  394.122   10.721  314.185   8.9180  198.446   2.7013  177.192   2.5165 21.25450 3.691852 
1 1 1    4   16   16 o  233.383   2.2231  545.283   7.3369  537.750   14.546  552.950   14.804  231.757   3.1382  235.009   3.1497 -3.251617 4.446184 
1 1 1    4   16   17 o  126.764   1.4094  160.113   2.4842  154.690   4.4452  166.982   5.6310  124.348   1.7874  129.180   2.1795 -4.832031 2.818699 
1 1 1    4   16   18 o   61.431   1.0762   37.625   0.9236   36.403   1.6773   39.122   2.0552   60.326   1.3902   62.535   1.6432 -2.208542 2.152397 
1 1 1    4   16   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   16   20 o  108.714   1.2817  118.555   1.9624  125.700   3.8246  111.025   4.0305  112.090   1.7061  105.337   1.9131 6.752350 2.563331 
1 1 1    4   16   21 o  137.285   1.5728  188.673   3.0528  183.020   6.0887  194.356   6.1225  135.221   2.2514  139.348   2.1968 -4.127838 3.145606 
1 1 1    4   16   22 o  149.025   1.5819  222.313   3.3338  219.706   6.6294  224.950   6.7062  148.146   2.2374  149.904   2.2368 -1.757584 3.163780 
1 1 1    4   16   23 o  102.831   1.3526  104.654   1.9379   94.166   3.4376  118.207   4.4421   96.999   1.7720  108.663   2.0440 -11.66422 2.705133 
1 1 1    4   16   24 o   64.061   1.4527   41.274   1.3080   44.980   2.5559   37.389   2.6788   67.026   1.9067   61.097   2.1922 5.928986 2.905383 
1 1 1    4   16   25 o   78.830   1.2567   62.044   1.3927   73.169   2.9645   52.187   2.6266   85.477   1.7341   72.183   1.8194 13.29381 2.513386 
1 1 1    4   16   26 o   97.843   1.3662   96.164   1.8780  111.965   3.8554   81.156   3.6618  105.709   1.8236   89.976   2.0349 15.73317 2.732431 
1 1 1    4   16   27 o  100.362   1.3249  100.895   1.8787   97.419   3.6342  104.614   3.8891   98.579   1.8433  102.146   1.9037 -3.566872 2.649878 
1 1 1    4   16   28 o   20.013   2.2841   4.2833   0.5970   5.4989   1.1274   2.9153   1.2687   23.389   2.4101   16.636   3.8806 6.753036 4.568136 
1 1 1    4   16   29 o   27.926   2.1114   7.6908   0.8028   6.7645   1.3425   9.0685   1.9968   25.916   2.5901   29.936   3.3351 -4.020277 4.222735 
1 1 1    4   16   30 o   35.632   1.4950   12.714   0.7477   15.286   1.6036   10.466   1.4008   39.001   2.0558   32.262   2.1710 6.738480 2.989928 
1 1 1    4   16   31 o   64.154   1.3595   40.964   1.2088   37.927   2.1228   44.980   2.8078   61.453   1.7271   66.855   2.0999 -5.402344 2.718941 
1 1 1    4   16   32 o   12.398   2.8548   0.9792   0.6546  -0.5499   1.1121   3.1672   1.5913   7.6236   3.4403   17.173   4.5568 -9.549184 5.709649 
1 1 1    4   16   33 o  121.920   1.6496  150.349   2.8421  159.148   5.8307  141.982   5.5450  125.403   2.3248  118.437   2.3409 6.965958 3.299127 
1 1 1    4   16   34 o   33.831   2.1335   11.881   0.9660   12.592   1.6620   10.893   2.3071   35.217   2.3596   32.446   3.5553 2.770901 4.267036 
1 1 1    4   16   35 o   11.210   3.3233   0.2550   0.8553   1.0107   1.2718  -1.2964   2.6112   11.120   4.1940   11.300   5.1563 -0.1797848 6.646623 
1 1 1    4   16   36 o   68.445   1.5652   47.442   1.5080   41.512   2.8201   54.258   3.2410   63.873   2.2076   73.016   2.2193 -9.143551 3.130316 
1 1 1    4   16   37 o   15.473   3.1071   2.5881   0.8148   4.0458   1.4223   0.6328   1.9077   19.225   3.8349   11.721   4.8897 7.504431 6.214189 
1 1 1    4   16   38 o   17.638   3.7474   3.5943   0.9982   3.3485   1.7971   3.9014   2.2456   17.069   4.9665   18.207   5.6130 -1.138388 7.494782 
1 1 1    4   16   39 o   53.736   1.5175   29.686   1.1503   30.545   2.2364   28.775   2.3685   54.601   2.0480   52.872   2.2399 1.729321 3.034996 
1 1 1    4   16   40 o   15.903   3.1694   2.8655   0.7966   4.7186   1.7541   1.3240   1.4592   20.042   4.4885   11.763   4.4759 8.278476 6.338828 
1 1 1    4   16   41 o   14.282   3.7551   2.2731   0.9588   2.1074   1.5268   2.5528   2.5774   13.554   4.6571   15.011   5.8919 -1.456899 7.510206 
1 1 1    4   16   42 o   31.827   2.7540   11.519   1.1842   12.202   2.0890   10.626   2.7341   33.583   3.1102   30.072   4.5459 3.510647 5.507987 
1 1 1    4   17    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   17    4 o  263.764   3.2676  694.855   12.166  638.072   23.332  756.728   25.424  252.525   4.6197  275.004   4.6225 -22.47913 6.535193 
1 1 1    4   17    5 o  243.675   4.1099  594.060   20.029  594.060   20.029  ?   ?   243.675   4.1099  ?   ?       ?      ? 
1 1 1    4   17    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   17    7 o  440.717   5.1664  1945.30   32.194  1966.28   65.298  1924.89   63.504  443.055   7.3691  438.379   7.2431 4.675690 10.33276 
1 1 1    4   17    8 f  172.898   2.4166  299.059   5.9090  297.222   11.800  300.902   11.836  172.366   3.4228  173.430   3.4124 -1.064087 4.833261 
1 1 1    4   17    9 o  325.944   2.7698  1063.04   12.764  1061.19   25.166  1064.95   25.900  325.659   3.8638  326.229   3.9696 -0.5703735 5.539584 
1 1 1    4   17   10 o  560.082   5.6997  3090.81   41.505  3389.30  111.698  2914.31   66.048  580.829   9.6154  539.336   6.1231 41.49316 11.39947 
1 1 1    4   17   11 o  278.715   2.4993  775.479   9.8270  828.549   20.776  727.848   18.647  287.737   3.6102  269.693   3.4571 18.04324 4.998516 
1 1 1    4   17   12 o  324.853   2.7797  1056.12   12.767  1078.54   25.983  1034.46   25.101  328.240   3.9579  321.467   3.9042 6.772125 5.559475 
1 1 1    4   17   13 o  273.510   2.5118  749.025   9.7004  754.314   18.837  743.411   19.999  274.515   3.4310  272.505   3.6694 2.009918 5.023610 
1 1 1    4   17   14 o  137.103   1.5135  187.027   2.9078  175.254   5.3023  201.323   6.4389  132.356   2.0030  141.851   2.2696 -9.494446 3.027086 
1 1 1    4   17   15 o  148.893   1.5450  221.708   3.2517  212.220   6.3652  231.616   6.6478  145.637   2.1853  152.148   2.1847 -6.510056 3.090012 
1 1 1    4   17   16 o   85.046   1.1941   71.997   1.4260   67.280   2.6235   77.614   3.1242   82.011   1.5995   88.081   1.7735 -6.070213 2.388223 
1 1 1    4   17   17 o  209.631   2.0655  439.384   6.1107  456.244   12.819  424.028   11.677  213.461   3.0028  205.801   2.8369 7.660065 4.130923 
1 1 1    4   17   18 o  146.078   1.6405  212.883   3.3482  206.236   6.0856  221.015   7.4434  143.561   2.1195  148.596   2.5046 -5.035172 3.281068 
1 1 1    4   17   19 o   67.265   2.3452   45.281   3.1549   45.281   3.1549  ?   ?    67.265   2.3452  ?   ?       ?      ? 
1 1 1    4   17   20 o  242.116   2.3230  587.878   7.9296  600.566   15.295  574.218   16.466  244.853   3.1234  239.378   3.4393 5.475235 4.645906 
1 1 1    4   17   21 f   60.199   1.1148   35.865   0.9339   32.597   1.6527   40.111   2.1473   57.082   1.4477   63.316   1.6957 -6.233471 2.229640 
1 1 1    4   17   22 o  152.255   1.6611  231.771   3.5713  250.580   7.4281  214.355   6.8782  158.196   2.3478  146.315   2.3505 11.88115 3.322153 
1 1 1    4   17   23 o   75.687   1.3326   57.289   1.4186   66.893   2.9737   48.528   2.7126   81.749   1.8188   69.624   1.9480 12.12480 2.665101 
1 1 1    4   17   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   17   25 o  108.024   1.3714  116.969   2.0926  125.067   4.2301  109.041   4.1411  111.731   1.8930  104.317   1.9848 7.413651 2.742812 
1 1 1    4   17   26 o   93.549   1.3383   86.950   1.7441   80.250   3.1058   95.533   3.9782   89.492   1.7352   97.606   2.0379 -8.113373 2.676585 
1 1 1    4   17   27 o   52.276   1.2328   27.392   0.9085   30.812   1.8739   24.174   1.7633   55.447   1.6898   49.105   1.7955 6.342060 2.465607 
1 1 1    4   17   28 o   22.460   2.4862   5.0044   0.7700   4.3561   1.3210   5.9105   1.8463   20.773   3.1795   24.147   3.8230 -3.373751 4.972357 
1 1 1    4   17   29 o   54.461   1.2817   29.739   0.9858   32.244   2.0398   27.396   1.9077   56.680   1.7994   52.243   1.8258 4.436977 2.563483 
1 1 1    4   17   30 o   31.005   1.8570   9.7628   0.8008   10.405   1.4868   9.0132   1.7357   32.148   2.3125   29.863   2.9061 2.285095 3.713901 
1 1 1    4   17   31 o   56.629   1.4918   31.873   1.1718   23.356   2.0982   42.645   2.6542   48.157   2.1785   65.100   2.0385 -16.94347 2.983530 
1 1 1    4   17   32 o   52.577   1.5663   27.993   1.1566   29.543   2.2149   26.299   2.4207   54.141   2.0455   51.013   2.3727 3.127735 3.132661 
1 1 1    4   17   33 o   66.450   1.4318   44.872   1.3301   48.851   2.5375   40.489   2.7955   69.626   1.8222   63.274   2.2091 6.352066 2.863653 
1 1 1    4   17   34 o   94.266   1.5568   90.063   2.0749   93.158   4.1963   87.036   4.1042   95.875   2.1884   92.657   2.2147 3.218948 3.113568 
1 1 1    4   17   35 o   41.754   1.8251   17.810   1.0773   17.713   2.1811   17.904   2.1289   41.629   2.6197   41.879   2.5417 -0.2498093 3.650120 
1 1 1    4   17   36 o   29.830   2.0704   9.1519   0.8697   8.5279   1.6251   9.8703   1.8708   28.773   2.8240   30.887   3.0285 -2.114340 4.140883 
1 1 1    4   17   37 o   29.382   2.3278   9.0243   0.9645   9.9287   2.0459   8.2176   1.8248   30.756   3.3261   28.008   3.2576 2.748533 4.655588 
1 1 1    4   17   38 o   37.587   2.1517   14.782   1.1068   14.908   1.9415   14.613   2.5743   38.014   2.5537   37.160   3.4638 0.8539009 4.303411 
1 1 1    4   17   39 o   14.141   3.5380   1.8771   0.9563   0.2673   1.7725   3.7632   2.0767   10.640   4.5852   17.642   5.3894 -7.002466 7.075989 
1 1 1    4   17   40 o   26.159   2.2313   7.3343   0.8247   6.9151   1.6312   7.7629   1.6681   25.370   3.2149   26.948   3.0950 -1.578772 4.462583 
1 1 1    4   17   41 o   45.108   1.9200   21.682   1.2095   18.745   2.4852   24.465   2.3562   41.870   2.9678   48.346   2.4368 -6.476582 3.840072 
1 1 1    4   17   42 o   16.196   3.4600   3.0541   1.0654   4.8046   1.5667  -0.6666   3.3300   20.279   4.0054   12.113   5.6430 8.165759 6.920026 
1 1 1    4   18    0 o  340.056   4.0639  1148.27   19.228  1072.42   34.188  1245.76   43.942  327.352   5.2219  352.761   6.2283 -25.40891 8.127747 
1 1 1    4   18    1 f  106.357   1.9541  107.903   2.1133  101.932   2.8539  124.941   8.1439  100.959   1.4134  111.756   3.6436 -10.79765 3.908122 
1 1 1    4   18    2 o  380.633   4.5125  1451.15   24.261  1476.14   47.484  1425.04   49.607  383.998   6.1828  377.267   6.5745 6.731659 9.025021 
1 1 1    4   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18    5 o  372.940   4.3990  1391.18   23.181  1452.57   47.902  1333.62   44.919  380.900   6.2880  364.980   6.1536 15.91946 8.798021 
1 1 1    4   18    6 o  255.085   3.1592  649.787   11.359  623.763   21.470  679.025   24.121  249.678   4.2996  260.491   4.6300 -10.81302 6.318461 
1 1 1    4   18    7 o  621.819   7.0178   0.0000   0.0000  ?   ?   3873.45   87.275  ?   ?   621.819   7.0178      ?      ? 
1 1 1    4   18    8 o  361.454   3.1364  1305.73   15.988  1350.20   33.727  1265.65   30.397  367.287   4.5914  355.622   4.2738 11.66467 6.272715 
1 1 1    4   18    9 o  405.773   3.4099  1643.34   19.502  1761.64   41.613  1539.00   36.701  419.460   4.9603  392.085   4.6803 27.37494 6.819806 
1 1 1    4   18   10 o  128.092   1.4033  163.930   2.5374  149.287   4.9029  179.638   5.2593  122.169   2.0066  134.014   1.9622 -11.84548 2.806549 
1 1 1    4   18   11 o  238.989   2.1356  571.501   7.2175  570.338   14.503  572.654   14.368  238.746   3.0373  239.232   3.0029 -0.4859161 4.271132 
1 1 1    4   18   12 o   83.426   1.3625   69.608   2.2733   69.608   2.2733  ?   ?    83.426   1.3625  ?   ?       ?      ? 
1 1 1    4   18   13 o  112.461   1.2631  126.184   1.9976  131.822   4.3100  121.313   3.7233  114.794   1.8773  110.127   1.6904 4.667313 2.526216 
1 1 1    4   18   14 o  188.995   1.7514  357.220   4.6785  369.813   9.6092  345.271   9.1177  192.238   2.4993  185.752   2.4543 6.485977 3.502845 
1 1 1    4   18   15 o   66.226   1.0995   43.907   1.0252   50.104   2.1105   38.053   1.9937   70.775   1.4910   61.677   1.6163 9.097633 2.198933 
1 1 1    4   18   16 o  194.541   1.9774  378.884   5.4397  371.005   10.844  386.814   10.915  192.510   2.8165  196.572   2.7763 -4.061661 3.954817 
1 1 1    4   18   17 o  144.331   1.6179  208.441   3.3015  205.335   6.4973  211.648   6.7123  143.240   2.2680  145.423   2.3079 -2.183243 3.235721 
1 1 1    4   18   18 o  182.190   3.6084  332.547   13.148  332.547   13.148  ?   ?   182.190   3.6084  ?   ?       ?      ? 
1 1 1    4   18   19 o   88.373   1.2538   78.073   1.5633   86.646   3.2379   70.069   3.0228   93.061   1.7397   83.686   1.8061 9.375641 2.507648 
1 1 1    4   18   20 o  137.393   1.4859  188.606   2.8492  185.579   5.1825  192.301   6.3283  136.182   1.9028  138.605   2.2829 -2.423660 2.971868 
1 1 1    4   18   21 o  389.593   3.4506  1526.46   18.977  1562.58   37.021  1488.47   38.938  394.397   4.6933  384.790   5.0596 9.607697 6.901212 
1 1 1    4   18   22 o  156.300   1.7345  244.596   3.8219  242.992   7.2929  246.362   8.0302  155.772   2.3409  156.827   2.5602 -1.054840 3.469066 
1 1 1    4   18   23 o  122.811   1.6750  151.565   2.8904  159.369   5.5357  143.038   6.0488  126.145   2.1942  119.477   2.5314 6.667999 3.349966 
1 1 1    4   18   24 o   77.159   1.2940   60.080   1.3884   64.524   2.5835   54.918   3.0013   80.280   1.6091   74.038   2.0269 6.242119 2.587957 
1 1 1    4   18   25 o   46.343   1.2628   21.579   0.8240   19.458   1.6589   23.673   1.6374   44.068   1.8822   48.617   1.6840 -4.548473 2.525527 
1 1 1    4   18   26 f   98.801   1.4062   97.427   1.9544  113.351   4.1994   83.564   3.6557  106.319   1.9749   91.284   2.0024 15.03532 2.812438 
1 1 1    4   18   27 o   98.764   1.4038   97.922   1.9572  106.528   3.9752   89.576   3.8554  103.050   1.9288   94.479   2.0403 8.571625 2.807674 
1 1 1    4   18   28 o   12.838   3.1956   1.4800   0.7226   1.2933   1.5176   1.6497   1.3793   12.541   4.6091   13.136   4.4277 -0.5949249 6.391222 
1 1 1    4   18   29 o   54.082   1.3833   29.496   1.0477   31.043   1.9784   27.756   2.2272   55.615   1.7786   52.549   2.1192 3.066578 2.766651 
1 1 1    4   18   30 o   62.591   1.3336   39.367   1.1804   40.000   2.3685   38.738   2.3531   63.095   1.8770   62.088   1.8950 1.006622 2.667212 
1 1 1    4   18   31 o   86.937   1.4108   76.001   1.7102   75.414   3.1119   76.717   3.7970   86.617   1.7964   87.257   2.1758 -0.6397018 2.821502 
1 1 1    4   18   32 o   55.759   1.3128   30.771   1.0156   26.564   1.7695   36.440   2.3839   51.388   1.7217   60.131   1.9822 -8.742321 2.625533 
1 1 1    4   18   33 o   29.899   2.3572   9.3121   0.9600   10.150   1.7203   8.2545   2.1719   31.574   2.7243   28.224   3.8476 3.349419 4.714415 
1 1 1    4   18   34 o   34.417   1.9556   12.065   0.9276   11.800   1.6312   12.414   2.1504   34.073   2.3937   34.762   3.0931 -0.6889458 3.911134 
1 1 1    4   18   35 o   10.475   3.1598  -0.3638   0.8622   1.0045   1.2749  -3.2225   2.6634   11.087   4.1939   9.8629   4.7274 1.223628 6.319561 
1 1 1    4   18   36 o   38.522   2.0836   15.247   1.0884   14.700   1.8493   16.030   2.6450   37.891   2.4404   39.153   3.3778 -1.261841 4.167116 
1 1 1    4   18   37 o   8.1859   2.6339  -0.9839   0.6696  -1.9661   1.1889   0.2826   1.5329   6.1875   3.0111   10.184   4.3224 -3.996769 5.267789 
1 1 1    4   18   38 o   20.039   3.0591   4.5418   0.8370   4.5220   1.8094   4.5588   1.5575   19.834   4.6393   20.244   3.9888 -0.4099331 6.118268 
1 1 1    4   18   39 o   45.368   1.8012   21.202   1.1194   19.999   1.9261   22.871   2.6726   44.076   2.1850   46.659   2.8640 -2.582706 3.602343 
1 1 1    4   18   40 o   22.818   3.4799   6.1815   1.0657   5.8859   1.8555   6.5802   2.5037   22.639   4.2545   22.996   5.5080 -0.3569698 6.959802 
1 1 1    4   18   41 o   21.751   3.0534   5.5242   0.8950   5.2378   1.6159   5.8798   2.0060   21.385   3.9246   22.118   4.6787 -0.7332916 6.106797 
1 1 1    4   19    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   19    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   19    2 o  129.299   2.3854  167.212   6.1686  167.212   6.1686  ?   ?   129.299   2.3854  ?   ?       ?      ? 
1 1 1    4   19    3 o  231.072   2.9356  528.726   9.4534  480.239   16.804  591.086   21.611  219.094   3.8348  243.049   4.4459 -23.95488 5.871293 
1 1 1    4   19    4 o  153.153   1.8325  235.192   3.9250  186.593   7.5295  288.113   8.1992  136.583   2.7564  169.723   2.4155 -33.14070 3.664975 
1 1 1    4   19    5 o  238.312   2.5307  570.745   8.3510  545.980   18.653  590.819   15.120  233.598   3.9926  243.027   3.1108 -9.429214 5.061428 
1 1 1    4   19    6 o  254.281   2.3774  643.727   8.5100  711.773   18.383  585.074   15.845  266.729   3.4460  241.833   3.2761 24.89655 4.754736 
1 1 1    4   19    7 o  290.750   2.5623  840.342   10.448  921.817   23.117  773.148   19.065  303.516   3.8082  277.983   3.4291 25.53378 5.124557 
1 1 1    4   19    8 o  258.612   2.3336  668.312   8.5205  695.414   17.808  643.448   16.337  263.630   3.3775  253.595   3.2211 10.03456 4.667222 
1 1 1    4   19    9 o  175.564   1.6842  307.584   4.1723  331.312   8.7951  286.169   7.9380  181.989   2.4164  169.139   2.3466 12.85071 3.368310 
1 1 1    4   19   10 o   78.218   1.3648   61.188   2.1350   61.188   2.1350  ?   ?    78.218   1.3648  ?   ?       ?      ? 
1 1 1    4   19   11 o  169.747   1.6798  288.181   4.0313  282.483   7.9104  294.104   8.2207  168.037   2.3538  171.457   2.3973 -3.420349 3.359647 
1 1 1    4   19   12 o  266.083   2.3863  708.119   8.9713  753.629   18.500  665.269   17.418  274.377   3.3712  257.790   3.3784 16.58667 4.772674 
1 1 1    4   19   13 o  156.400   1.5591  244.898   3.4389  248.574   6.6294  240.937   7.1455  157.624   2.1029  155.176   2.3024 2.447754 3.118194 
1 1 1    4   19   14 o  181.002   1.7734  327.828   4.5382  315.860   8.9672  340.092   9.1883  177.657   2.5237  184.347   2.4921 -6.690506 3.546818 
1 1 1    4   19   15 o  184.920   1.8481  341.984   4.8297  358.481   9.9502  326.424   9.3850  189.249   2.6289  180.591   2.5984 8.657791 3.696296 
1 1 1    4   19   16 o   78.665   1.1356   61.897   1.2631   61.105   2.4914   62.712   2.5620   78.155   1.5939   79.176   1.6180 -1.020363 2.271167 
1 1 1    4   19   17 o   81.546   2.2057   66.546   3.5973   66.546   3.5973  ?   ?    81.546   2.2057  ?   ?       ?      ? 
1 1 1    4   19   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   19   19 o  129.898   2.1521  168.874   5.5910  168.874   5.5910  ?   ?   129.898   2.1521  ?   ?       ?      ? 
1 1 1    4   19   20 o  316.757   2.8843  1006.13   12.915  1038.00   26.428  975.676   25.258  321.653   4.1082  311.862   4.0495 9.791046 5.768559 
1 1 1    4   19   21 o   94.493   1.2998   89.409   1.7327   98.694   3.5359   80.486   3.3976   99.309   1.7802   89.677   1.8944 9.631523 2.599587 
1 1 1    4   19   22 o  231.293   2.3033  537.026   7.5244  557.426   14.859  516.099   15.243  235.768   3.1512  226.817   3.3603 8.951675 4.606693 
1 1 1    4   19   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   19   24 o   28.757   1.7586   8.0942   0.6787   7.2622   1.1121   9.3972   1.7418   26.920   2.0655   30.593   2.8467 -3.673431 3.517124 
1 1 1    4   19   25 o   68.248   1.2351   46.668   1.1893   46.688   2.2886   46.645   2.4760   68.269   1.6762   68.227   1.8145 0.4171753E-01 2.470266 
1 1 1    4   19   26 o   67.785   1.1617   45.531   1.1004   40.252   1.9692   52.218   2.4945   63.388   1.5532   72.182   1.7279 -8.793941 2.323405 
1 1 1    4   19   27 o  106.053   1.4447  111.921   2.1326  103.751   3.7908  122.428   4.8753  101.700   1.8637  110.406   2.2079 -8.706375 2.889343 
1 1 1    4   19   28 f   84.013   1.2382   70.681   1.4576   69.132   2.6849   72.521   3.1887   83.029   1.6169   84.998   1.8758 -1.969086 2.476444 
1 1 1    4   19   29 o   45.817   1.3160   21.300   0.8328   23.114   1.5299   19.132   1.8278   48.005   1.5934   43.628   2.0948 4.376877 2.631944 
1 1 1    4   19   30 o   61.272   1.5353   37.497   1.3110   34.855   2.3409   40.861   2.9798   58.871   1.9881   63.673   2.3400 -4.801464 3.070502 
1 1 1    4   19   31 f   16.682   3.0367   2.6354   0.9299   5.1395   1.6159  -0.7588   2.1903   22.416   3.6043   10.948   4.8882 11.46782 6.073361 
1 1 1    4   19   32 o   32.910   2.0868   10.985   0.9654   9.2774   1.8063   12.945   2.0736   30.167   2.9939   35.654   2.9079 -5.487162 4.173686 
1 1 1    4   19   33 o   79.001   1.4491   62.973   1.6124   60.485   3.0321   65.799   3.4437   77.376   1.9593   80.626   2.1356 -3.250786 2.898220 
1 1 1    4   19   34 o   53.037   1.5400   28.551   1.1525   29.172   2.2395   27.894   2.3747   53.661   2.0867   52.412   2.2654 1.248932 3.079964 
1 1 1    4   19   35 o   57.043   1.5620   33.067   1.2591   31.807   2.4422   34.406   2.5989   55.934   2.1831   58.152   2.2346 -2.217541 3.124018 
1 1 1    4   19   36 o   46.707   1.5862   22.137   1.0352   20.714   1.8678   23.906   2.3224   45.107   2.0704   48.308   2.4038 -3.201405 3.172494 
1 1 1    4   19   37 o   16.624   3.5830   2.9425   1.0315   0.8509   2.0122   5.1425   2.1166   12.212   5.0534   21.036   5.0808 -8.823981 7.166005 
1 1 1    4   19   38 o   32.074   2.2915   10.900   1.0197   10.832   2.2825   10.955   1.8432   31.779   3.5912   32.368   2.8472 -0.5889416 4.582951 
1 1 1    4   19   39 o   28.012   2.5162   8.4839   0.9959   8.0179   1.9323   8.9794   2.0552   27.225   3.5488   28.799   3.5681 -1.574335 5.032414 
1 1 1    4   19   40 o   15.564   3.8719   2.8844   1.0636   2.5467   2.1873   3.2041   2.0705   14.928   5.5262   16.201   5.4248 -1.273092 7.743811 
1 1 1    4   19   41 o   10.193   3.1572  -0.3281   0.9423   1.0598   1.6435  -2.1934   2.2088   11.413   4.6222   8.9735   4.3021 2.439598 6.314443 
1 1 1    4   20    0 o  425.048   4.5271  1792.97   25.128  1740.00   40.504  1879.54   66.192  416.973   4.8569  433.124   7.6413 -16.15131 9.054222 
1 1 1    4   20    1 o  340.500   3.6793  1146.82   16.286  1103.83   26.054  1218.49   43.441  332.155   3.9219  348.845   6.2264 -16.68954 7.358646 
1 1 1    4   20    2 f  284.227   2.9121  817.502   10.548  844.222   16.908  773.185   28.044  290.513   2.9101  277.941   5.0450 12.57162 5.824133 
1 1 1    4   20    3 o  299.819   3.1402  897.099   11.783  890.916   18.324  908.236   33.006  298.432   3.0701  301.207   5.4789 -2.775452 6.280429 
1 1 1    4   20    4 o   56.437   1.3472   31.854   1.5206   31.854   1.5206  ?   ?    56.437   1.3472  ?   ?       ?      ? 
1 1 1    4   20    5 o  635.884   10.464   0.0000   0.0000  ?   ?   4062.50  133.079  ?   ?   635.884   10.464      ?      ? 
1 1 1    4   20    6 o  307.229   2.7369  944.136   11.884  896.983   23.258  993.407   24.303  299.388   3.8843  315.070   3.8567 -15.68274 5.473725 
1 1 1    4   20    7 o  474.537   3.9534  2252.11   26.487  2367.62   55.422  2146.38   50.734  486.157   5.7000  462.916   5.4798 23.24115 7.906864 
1 1 1    4   20    8 o  231.446   2.1373  535.098   6.9679  552.407   14.832  519.761   13.142  234.964   3.1561  227.927   2.8829 7.037598 4.274644 
1 1 1    4   20    9 o  290.005   2.5256  838.203   10.299  785.491   19.096  899.920   22.358  280.160   3.4080  299.850   3.7282 -19.69067 5.051107 
1 1 1    4   20   10 o  514.030   4.2427  2649.62   30.840  2691.54   61.707  2607.74   61.652  518.104   5.9551  509.955   6.0448 8.149567 8.485474 
1 1 1    4   20   11 o  113.287   1.2631  128.314   2.0196  141.294   4.1626  116.082   3.9229  118.850   1.7512  107.725   1.8208 11.12543 2.526264 
1 1 1    4   20   12 o   9.9115   2.4743   0.8358   0.4360   1.0813   0.8940   0.6021   0.8509   10.705   3.5645   9.1179   3.4326 1.587258 4.948540 
1 1 1    4   20   13 o  180.440   1.7893  325.168   4.5575  302.896   8.7122  349.599   9.5570  173.975   2.5039  186.904   2.5567 -12.92906 3.578517 
1 1 1    4   20   14 o  233.507   2.2175  545.912   7.3213  564.028   14.795  528.166   14.494  237.344   3.1167  229.671   3.1553 7.672974 4.435098 
1 1 1    4   20   15 o   39.737   1.0866   15.797   0.6106   15.578   1.2257   16.014   1.2165   39.462   1.5530   40.011   1.5202 -0.5489922 2.173235 
1 1 1    4   20   16 o   81.035   1.1404   65.878   1.2874   67.612   2.3624   63.802   2.8293   82.213   1.4367   79.857   1.7715 2.356033 2.280858 
1 1 1    4   20   17 o  200.020   2.1960  400.507   6.2031  396.911   12.005  404.352   12.835  199.099   3.0149  200.941   3.1937 -1.841782 4.391963 
1 1 1    4   20   18 o  122.654   1.4071  150.577   2.4349  151.514   4.6909  149.566   5.0627  123.054   1.9060  122.254   2.0705 0.8000565 2.814279 
1 1 1    4   20   19 o   86.435   1.2613   74.732   1.5397   74.014   2.9798   75.500   3.1857   86.007   1.7323   86.864   1.8337 -0.8566360 2.522590 
1 1 1    4   20   20 o   45.600   1.3579   20.840   0.8737   21.848   1.7172   19.796   1.7787   46.726   1.8376   44.474   1.9997 2.251335 2.715783 
1 1 1    4   20   21 o  251.634   2.5109  635.065   8.9314  664.808   18.180  606.342   17.556  257.428   3.5311  245.839   3.5707 11.58902 5.021817 
1 1 1    4   20   22 o   68.068   1.4104   47.235   1.3235   56.936   2.5682   36.919   2.7310   75.422   1.7025   60.713   2.2491 14.70883 2.820841 
1 1 1    4   20   23 o   55.713   1.2992   31.491   0.9955   34.514   1.8186   27.835   2.1995   58.717   1.5486   52.708   2.0865 6.008892 2.598426 
1 1 1    4   20   24 o  125.810   1.5787  158.470   2.7379  156.927   4.8292  160.490   6.3222  125.146   1.9294  126.474   2.4994 -1.327705 3.157481 
1 1 1    4   20   25 o   78.363   1.2684   61.650   1.4012   64.242   2.7249   58.906   2.8846   80.070   1.7016   76.655   1.8815 3.414696 2.536824 
1 1 1    4   20   26 o   78.441   1.2713   61.371   1.4022   56.460   2.5928   67.154   3.0536   75.049   1.7274   81.832   1.8657 -6.782776 2.542605 
1 1 1    4   20   27 o   69.057   1.8016   47.837   2.4883   47.837   2.4883  ?   ?    69.057   1.8016  ?   ?       ?      ? 
1 1 1    4   20   28 o   21.826   2.5067   4.9347   0.7476   4.4267   1.5575   5.4036   1.4377   20.534   3.9328   23.119   3.1093 -2.584940 5.013436 
1 1 1    4   20   29 o   32.258   1.8172   10.523   0.8237   8.9579   1.6159   12.150   1.6804   29.790   2.7121   34.726   2.4195 -4.936737 3.634488 
1 1 1    4   20   30 o   65.992   1.3102   43.914   1.2172   48.083   2.4115   39.666   2.4576   69.184   1.7428   62.800   1.9567 6.383942 2.620336 
1 1 1    4   20   31 o   52.976   1.4313   27.425   1.0424   21.479   1.7633   36.022   2.5498   46.188   1.9089   59.764   2.1332 -13.57556 2.862564 
1 1 1    4   20   32 o   45.285   1.4696   20.539   0.9286   18.936   1.6620   22.570   2.1043   43.332   1.9177   47.238   2.2273 -3.906425 2.939160 
1 1 1    4   20   33 o   30.265   2.4541   9.5440   0.9666   9.8181   1.5882   9.1177   2.4699   31.050   2.5575   29.479   4.1892 1.571518 4.908212 
1 1 1    4   20   34 o   38.693   1.7000   15.256   0.9293   14.478   1.8586   16.033   1.8586   37.688   2.4657   39.697   2.3409 -2.008686 3.399944 
1 1 1    4   20   35 o   20.289   3.0610   4.6549   0.8285   5.4620   1.4039   3.4929   2.0214   22.980   3.0547   17.599   5.3054 5.380672 6.121984 
1 1 1    4   20   36 f   22.989   2.8238   5.7650   0.8867   6.3775   1.7142   5.1087   1.8371   24.609   3.4828   21.369   4.4457 3.240250 5.647523 
1 1 1    4   20   37 o   39.285   1.9106   15.892   1.0565   13.821   1.9784   18.266   2.2671   36.548   2.7065   42.021   2.6976 -5.473000 3.821286 
1 1 1    4   20   38 o   19.138   3.2466   4.3469   0.9106   5.5695   1.6036   2.7402   2.1074   22.784   3.5192   15.492   5.4569 7.291182 6.493235 
1 1 1    4   20   39 o   13.935   3.4346   2.1955   0.8351   2.5682   1.7111   1.8401   1.6312   14.777   4.9315   13.094   4.7818 1.682677 6.869186 
1 1 1    4   20   40 o   51.056   1.8464   27.460   1.3029   27.808   2.3378   27.021   2.9430   51.739   2.2592   50.374   2.9211 1.365047 3.692859 
1 1 1    4   20   41 o   33.485   2.3966   12.238   1.1299   10.967   2.1074   13.707   2.4361   31.674   3.3267   35.296   3.4509 -3.622404 4.793279 
1 1 1    4   21    0 o   80.444   1.2280   65.723   1.2162   68.125   1.8924   61.403   3.4038   82.535   1.1464   78.353   2.1721 4.182793 2.456045 
1 1 1    4   21    1 o  292.016   2.9867  848.011   10.741  835.716   16.438  871.194   30.993  289.039   2.8436  294.993   5.2532 -5.953217 5.973498 
1 1 1    4   21    2 o  278.899   2.9642  785.728   10.263  803.757   16.005  753.506   28.603  283.458   2.8232  274.341   5.2131 9.116760 5.928478 
1 1 1    4   21    3 o  441.458   4.5854  1960.20   27.180  1994.41   46.138  1911.15   66.149  446.317   5.1688  436.598   7.5755 9.719116 9.170881 
1 1 1    4   21    4 o  206.600   1.9013  426.999   5.5549  422.676   11.111  431.321   11.108  205.554   2.7028  207.646   2.6748 -2.092133 3.802603 
1 1 1    4   21    5 o  236.538   3.0851   0.0000   0.0000  ?   ?   559.782   14.595  ?   ?   236.538   3.0851      ?      ? 
1 1 1    4   21    6 o  242.604   2.2846  585.586   7.7749  544.717   14.226  634.838   17.145  233.330   3.0486  251.877   3.4034 -18.54674 4.569129 
1 1 1    4   21    7 o  398.615   3.3439  1590.85   18.845  1612.18   38.320  1570.20   37.082  401.240   4.7752  395.991   4.6822 5.248810 6.687718 
1 1 1    4   21    8 o  277.277   2.4977  769.786   9.7870  753.361   19.851  785.759   19.304  274.353   3.6178  280.201   3.4447 -5.848572 4.995499 
1 1 1    4   21    9 o   64.361   0.9926   41.437   0.9029   41.045   1.8371   41.816   1.7756   64.061   1.4338   64.661   1.3730 -0.5993576 1.985212 
1 1 1    4   21   10 o  228.283   2.1116  521.508   6.8144  518.077   13.379  525.069   13.889  227.521   2.9401  229.045   3.0318 -1.524292 4.223264 
1 1 1    4   21   11 o  156.186   1.5549  243.450   3.4253  259.664   7.2561  228.953   6.4881  161.097   2.2521  151.274   2.1445 9.822372 3.109761 
1 1 1    4   21   12 o  125.938   1.3753  158.308   2.4308  153.704   4.4974  163.722   5.2900  123.954   1.8141  127.922   2.0677 -3.968323 2.750695 
1 1 1    4   21   13 o  291.483   2.5979  851.063   10.709  859.944   21.525  842.271   21.310  292.996   3.6733  289.970   3.6746 3.026550 5.195773 
1 1 1    4   21   14 o  173.307   1.8132  300.332   4.4324  293.726   8.4541  307.612   9.3174  171.312   2.4675  175.302   2.6575 -3.990585 3.626405 
1 1 1    4   21   15 o  129.664   1.5123  168.621   2.7598  175.835   5.3115  160.819   5.7446  132.563   2.0034  126.766   2.2659 5.797256 3.024506 
1 1 1    4   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   21   18 o  201.943   2.0841  407.739   5.9426  436.224   12.417  381.594   11.397  208.692   2.9750  195.193   2.9194 13.49863 4.168160 
1 1 1    4   21   19 o  195.182   1.9927  381.514   5.4947  380.000   10.694  383.115   11.302  194.792   2.7449  195.573   2.8894 -0.7811127 3.985376 
1 1 1    4   21   20 o  138.558   1.5181  192.170   2.9711  191.496   5.7723  192.885   6.1225  138.312   2.0867  138.804   2.2054 -0.4923248 3.036154 
1 1 1    4   21   21 o  105.920   1.4007  112.317   2.0982  112.761   4.1902  111.873   4.2025  106.130   1.9741  105.711   1.9877 0.4194412 2.801447 
1 1 1    4   21   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   21   23 o  136.206   1.5978  184.900   3.0469  173.144   5.5357  199.293   6.7768  131.441   2.1058  140.971   2.4036 -9.529953 3.195591 
1 1 1    4   21   24 o  207.101   2.0518  431.083   5.9957  430.673   11.538  431.527   12.482  207.040   2.7865  207.163   3.0125 -0.1232758 4.103634 
1 1 1    4   21   25 o   90.358   1.3123   82.202   1.6651   88.314   3.2133   75.630   3.4560   93.875   1.7115   86.840   1.9899 7.035263 2.624637 
1 1 1    4   21   26 o   98.937   1.3329   98.120   1.8618   96.150   3.5819  100.252   3.8769   97.913   1.8292   99.961   1.9392 -2.048180 2.665761 
1 1 1    4   21   27 o   79.984   1.3193   63.896   1.4793   60.279   2.7064   68.257   3.2625   77.517   1.7457   82.450   1.9784 -4.933418 2.638505 
1 1 1    4   21   28 o   74.883   1.2302   55.717   1.2873   50.160   2.3071   62.733   2.9123   70.716   1.6312   79.051   1.8420 -8.335060 2.460477 
1 1 1    4   21   29 o   69.703   1.3976   49.361   1.3565   56.024   2.6112   42.157   2.8232   74.691   1.7480   64.715   2.1812 9.975815 2.795214 
1 1 1    4   21   30 o  101.268   1.5115  103.034   2.1588   96.098   4.0858  110.804   4.5773   97.680   2.0914  104.855   2.1827 -7.174690 3.022905 
1 1 1    4   21   31 o   40.738   1.6106   16.821   0.9238   18.315   1.8248   15.289   1.8708   42.600   2.1417   38.876   2.4062 3.724369 3.221286 
1 1 1    4   21   32 f   34.940   2.1363   12.560   1.0436   13.640   1.9907   11.369   2.1934   36.602   2.7193   33.279   3.2955 3.322994 4.272579 
1 1 1    4   21   33 o   57.042   1.4328   32.997   1.1518   35.457   2.2733   30.471   2.3347   59.236   1.9188   54.848   2.1284 4.388004 2.865625 
1 1 1    4   21   34 o   22.681   2.6269   5.3968   0.8180   4.4483   1.4930   6.5464   1.8094   20.314   3.8153   25.048   3.6119 -4.733427 5.253789 
1 1 1    4   21   35 o   52.993   1.6395   28.641   1.2151   29.095   2.6696   28.262   2.2303   53.286   2.5050   52.700   2.1160 0.5856209 3.279074 
1 1 1    4   21   36 o   49.180   1.7837   24.816   1.2367   27.497   2.6296   22.435   2.3347   51.667   2.5448   46.693   2.5001 4.974289 3.567417 
1 1 1    4   21   37 o   26.992   2.5945   7.8383   0.9765   8.8074   1.8893   6.8014   2.0214   28.910   3.2675   25.074   4.0309 3.836485 5.188903 
1 1 1    4   21   38 o   16.573   3.8162   3.0181   1.1806   5.0442   2.1719   0.6052   2.5866   20.424   5.2797   12.722   5.5115 7.702245 7.632326 
1 1 1    4   21   39 o   9.9211   3.2573  -0.9104   0.9786  -0.0154   1.4162  -2.9123   3.1672   9.1837   4.0282   10.659   5.1200 -1.474771 6.514643 
1 1 1    4   21   40 o   19.614   3.3684   4.7180   1.0481   2.0736   2.1258   7.2899   2.0675   13.838   5.3673   25.391   4.0712 -11.55348 6.736701 
1 1 1    4   21   41 o   9.4789   3.0302  -0.4680   0.8141  -1.4193   1.3455   0.9892   2.0613   7.1070   3.3953   11.851   5.0200 -4.743825 6.060434 
1 1 1    4   22    0 o   56.689   1.0956   34.360   0.7351   39.383   1.1581   25.633   2.0122   62.755   0.9228   50.624   1.9874 12.13083 2.191144 
1 1 1    4   22    1 o  372.233   3.6283  1383.95   17.030  1374.71   26.671  1400.28   47.115  370.647   3.5979  373.819   6.3019 -3.172516 7.256626 
1 1 1    4   22    2 o  306.967   2.9551  946.270   11.564  955.139   18.395  931.255   31.141  308.980   2.9767  304.953   5.1058 4.027283 5.910213 
1 1 1    4   22    3 f  257.489   2.5955  658.593   8.4547  645.562   13.225  681.688   23.439  254.032   2.6030  260.946   4.4912 -6.914810 5.191023 
1 1 1    4   22    4 o   50.670   1.2273   23.810   0.6620   21.449   0.9032   30.290   2.4791   46.311   0.9751   55.028   2.2526 -8.716743 2.454570 
1 1 1    4   22    5 f  489.520   5.7534  2401.12   56.328  2401.12   56.328  ?   ?   489.520   5.7534  ?   ?       ?      ? 
1 1 1    4   22    6 o  109.974   1.1912  120.523   1.8462  131.343   3.9475  111.016   3.4683  114.594   1.7224  105.355   1.6460 9.239243 2.382428 
1 1 1    4   22    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   22    8 o  202.227   1.9640  408.633   5.6005  396.337   10.635  422.311   11.830  199.023   2.6719  205.432   2.8794 -6.408173 3.928055 
1 1 1    4   22    9 o  203.161   1.9206  412.988   5.5169  408.533   10.878  417.574   11.194  202.051   2.6919  204.272   2.7401 -2.220886 3.841120 
1 1 1    4   22   10 o  119.620   1.3311  140.814   2.2087  164.948   5.1825  122.889   3.8492  128.404   2.0180  110.837   1.7364 17.56636 2.662265 
1 1 1    4   22   11 o  123.752   1.3420  151.405   2.3220  176.818   5.2562  131.294   4.1595  132.943   1.9769  114.562   1.8154 18.38105 2.683958 
1 1 1    4   22   12 o  113.471   1.3466  128.917   2.1562  131.755   4.1902  125.909   4.4421  114.760   1.8256  112.181   1.9799 2.579041 2.693113 
1 1 1    4   22   13 o  121.047   1.3260  144.905   2.2320  131.147   3.9383  162.902   5.1517  114.496   1.7198  127.597   2.0188 -13.10123 2.652022 
1 1 1    4   22   14 o  120.450   1.4074  145.143   2.3943  156.589   4.8937  134.179   4.6879  125.100   1.9559  115.800   2.0241 9.299660 2.814723 
1 1 1    4   22   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   22   17 o   67.399   1.1582   45.324   1.1002   42.848   2.0736   48.123   2.3439   65.444   1.5842   69.353   1.6898 -3.909134 2.316341 
1 1 1    4   22   18 o  152.446   1.6652  231.269   3.5615  214.155   6.5157  251.901   7.8551  146.271   2.2273  158.621   2.4761 -12.34982 3.330409 
1 1 1    4   22   19 o  176.808   1.8494  312.842   4.6203  303.520   8.9579  322.772   9.5416  174.094   2.5727  179.522   2.6575 -5.427948 3.698820 
1 1 1    4   22   20 o   46.472   1.3558   21.722   0.8830   25.544   1.7940   18.017   1.7388   50.520   1.7756   42.423   2.0493 8.096466 2.711509 
1 1 1    4   22   21 o   56.210   1.5349   31.535   1.1920   30.788   2.1043   32.511   2.7494   55.455   1.8973   56.965   2.4133 -1.510696 3.069803 
1 1 1    4   22   22 o   79.238   1.2437   62.942   1.3866   72.475   2.8570   53.953   2.6941   85.078   1.6790   73.398   1.8353 11.68060 2.487453 
1 1 1    4   22   23 o   94.306   1.3129   87.771   1.6993   80.059   2.9061   98.630   4.0919   89.413   1.6251   99.200   2.0625 -9.786919 2.625777 
1 1 1    4   22   24 o   62.439   1.2866   38.418   1.1165   32.852   1.9538   45.840   2.6051   57.259   1.7061   67.619   1.9263 -10.35973 2.573200 
1 1 1    4   22   25 o   75.514   1.2588   57.809   1.3122   62.994   2.4115   51.619   2.8785   79.296   1.5206   71.731   2.0064 7.564651 2.517509 
1 1 1    4   22   26 o   82.369   1.2848   68.103   1.4952   70.840   2.9706   65.329   3.0106   84.044   1.7673   80.695   1.8654 3.348793 2.569647 
1 1 1    4   22   27 o   75.718   1.3176   57.548   1.4096   53.757   2.7679   61.483   2.8723   73.172   1.8913   78.263   1.8350 -5.090981 2.635246 
1 1 1    4   22   28 o   63.069   1.4174   39.954   1.2581   39.632   2.3747   40.317   2.6757   62.816   1.8902   63.322   2.1128 -0.5061340 2.834867 
1 1 1    4   22   29 o   24.959   2.1184   6.3136   0.7473   6.5987   1.4991   6.0303   1.4899   25.527   2.9363   24.391   3.0543 1.136488 4.236821 
1 1 1    4   22   30 f   33.010   2.0887   11.007   0.9664   10.282   1.7633   11.886   2.1381   31.846   2.7686   34.174   3.1282 -2.328798 4.177416 
1 1 1    4   22   31 o   10.974   2.9820   0.8169   0.6550   1.2012   1.1028   0.2550   1.6128   11.325   3.9516   10.622   4.4671 0.7027082 5.964023 
1 1 1    4   22   32 o   7.8740   2.6271  -1.3488   0.7045  -1.3210   1.1612  -1.3916   1.7910   6.7786   3.2060   8.9693   4.1629 -2.190783 5.254298 
1 1 1    4   22   33 o   28.312   2.3681   8.3333   0.9327   8.8074   1.7295   7.7783   2.0244   29.295   2.9520   27.330   3.7038 1.964973 4.736241 
1 1 1    4   22   34 o   38.803   1.7889   15.327   0.9713   14.610   1.7695   16.199   2.1535   37.864   2.3366   39.741   2.7094 -1.877014 3.577759 
1 1 1    4   22   35 o   19.856   3.2108   4.9053   0.9794   7.3083   1.4285  -0.3348   3.1150   26.634   2.6817   13.079   5.8348 13.55518 6.421556 
1 1 1    4   22   36 o   43.410   1.6452   19.096   0.9928   17.108   1.7480   21.710   2.2979   40.914   2.1361   45.906   2.5028 -4.991692 3.290435 
1 1 1    4   22   37 o   16.523   3.9768   2.7362   1.3095   4.8015   2.1780  -0.3779   3.2840   20.016   5.3402   13.030   5.8943 6.985563 7.953685 
1 1 1    4   22   38 o   17.209   2.9923   3.3001   0.8371   5.6801   1.7265   1.0598   1.6251   22.821   3.7826   11.598   4.6376 11.22379 5.984575 
1 1 1    4   22   39 o   14.236   3.8282   2.1124   1.0887   2.7802   2.1105   1.4008   2.2487   15.371   5.4561   13.101   5.3712 2.269644 7.656308 
1 1 1    4   22   40 o   35.851   2.2161   13.844   1.1099   14.027   2.4392   13.692   2.0367   35.835   3.4034   35.868   2.8392 -0.3355789E-01 4.432136 
1 1 1    4   23    0 o  170.755   2.0031  291.020   4.0888  289.628   6.1348  293.803   12.260  170.168   1.8026  171.341   3.5778 -1.173294 4.006190 
1 1 1    4   23    1 o  130.585   1.8502  169.076   3.1408  164.257   5.0381  177.055   8.3405  128.148   1.9657  133.023   3.1350 -4.874756 3.700302 
1 1 1    4   23    2 o  439.487   4.2839  1935.50   23.465  1934.65   36.443  1937.05   65.891  439.614   4.1449  439.359   7.4986 0.2543030 8.567885 
1 1 1    4   23    3 o   86.331   1.2759   76.917   1.3491   82.674   2.1197   66.837   3.7110   90.921   1.1657   81.741   2.2700 9.180336 2.551769 
1 1 1    4   23    4 o  110.241   1.3257  123.354   1.8605  128.588   2.9891  114.727   4.9275  113.390   1.3180  107.092   2.3006 6.298294 2.651408 
1 1 1    4   23    5 o  202.220   1.9051  409.084   5.4466  405.141   10.712  413.162   11.081  201.230   2.6616  203.210   2.7264 -1.979645 3.810216 
1 1 1    4   23    6 o  246.972   2.2536  610.563   7.8689  596.023   15.775  625.035   15.701  244.034   3.2321  249.909   3.1413 -5.874451 4.507138 
1 1 1    4   23    7 o  170.816   1.6979  291.796   4.0997  300.908   8.3927  283.094   8.0148  173.421   2.4197  168.211   2.3824 5.210449 3.395719 
1 1 1    4   23    8 o  169.297   1.6923  286.786   4.0501  286.946   7.9718  286.620   8.2330  169.347   2.3537  169.247   2.4322 0.9938049E-01 3.384619 
1 1 1    4   23    9 o   63.768   0.8970   40.530   0.8006   39.017   1.4623   42.360   1.7695   62.459   1.1706   65.078   1.3595 -2.618515 1.794022 
1 1 1    4   23   10 o   86.793   1.0988   75.224   1.3444   72.656   2.5467   78.096   2.8477   85.227   1.4941   88.359   1.6115 -3.131424 2.197507 
1 1 1    4   23   11 o  207.011   2.0229  426.753   5.8770  398.586   10.783  460.499   12.918  199.553   2.7017  214.469   3.0116 -14.91515 4.045840 
1 1 1    4   23   12 o  134.830   1.4452  181.932   2.7548  186.452   5.4989  177.396   5.5204  136.509   2.0141  133.150   2.0730 3.358704 2.890309 
1 1 1    4   23   13 o   18.992   1.9881   3.8926   0.4727   1.5421   0.8786   6.6294   1.0230   12.243   3.4441   25.740   1.9871 -13.49702 3.976280 
1 1 1    4   23   14 o  160.016   2.2855  256.248   7.3144  256.248   7.3144  ?   ?   160.016   2.2855  ?   ?       ?      ? 
1 1 1    4   23   15 o   65.845   1.5879   43.136   1.4651   40.289   2.6696   46.599   3.2471   63.454   2.1035   68.236   2.3793 -4.782265 3.175852 
1 1 1    4   23   16 o   75.039   1.2086   55.539   1.2582   49.484   2.1995   63.633   2.9399   70.330   1.5637   79.748   1.8433 -9.417526 2.417193 
1 1 1    4   23   17 o   38.226   1.2667   14.331   0.6641   12.675   1.1274   16.706   1.6159   35.594   1.5837   40.857   1.9775 -5.263714 2.533486 
1 1 1    4   23   18 o  131.060   1.5331  171.319   2.8262  161.986   5.2562  182.173   6.1133  127.218   2.0658  134.901   2.2658 -7.682144 3.066206 
1 1 1    4   23   19 o  138.042   1.6474  187.846   3.1494  166.422   5.4743  216.868   7.4158  128.934   2.1229  147.150   2.5198 -18.21625 3.294877 
1 1 1    4   23   20 o   62.506   1.3378   39.320   1.1617   41.174   2.1320   37.101   2.5528   64.141   1.6619   60.871   2.0969 3.270061 2.675654 
1 1 1    4   23   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   23   22 f  155.670   1.7201  239.920   3.7082  217.494   6.4696  270.035   8.6876  147.300   2.1961  164.040   2.6480 -16.74080 3.440159 
1 1 1    4   23   23 o   29.457   1.8472   8.7505   0.7632   9.2959   1.4561   8.1500   1.6036   30.436   2.3921   28.479   2.8154 1.956701 3.694412 
1 1 1    4   23   24 o  148.375   1.7605  221.394   3.6879  235.705   7.3667  207.046   7.3851  153.205   2.4042  143.545   2.5724 9.659195 3.520977 
1 1 1    4   23   25 o   24.391   2.3752   6.2222   0.7711   7.5295   1.4776   4.7954   1.6128   27.353   2.7011   21.430   3.9078 5.923115 4.750471 
1 1 1    4   23   26 o   63.585   1.2571   40.334   1.1220   37.383   2.0582   43.871   2.4668   61.053   1.6856   66.118   1.8655 -5.064678 2.514212 
1 1 1    4   23   27 o   44.703   1.5658   20.156   0.9758   20.748   1.7971   19.452   2.1350   45.449   1.9771   43.956   2.4286 1.492496 3.131597 
1 1 1    4   23   28 o   24.279   2.3089   5.6250   0.7119   4.7002   1.0783   7.4219   2.0951   21.589   2.4973   26.969   3.8843 -5.379953 4.617846 
1 1 1    4   23   29 o   36.152   1.5326   13.248   0.7734   14.202   1.4561   12.168   1.6497   37.575   1.9376   34.729   2.3750 2.845337 3.065170 
1 1 1    4   23   30 o   88.735   1.5851   79.644   1.9443   80.677   3.4806   78.336   4.4052   89.494   1.9446   87.977   2.5036 1.517403 3.170116 
1 1 1    4   23   31 o   16.452   3.2611   2.6791   0.8938   0.6113   1.6865   5.0104   1.9016   11.415   4.6609   21.490   4.5622 -10.07559 6.522110 
1 1 1    4   23   32 o   74.220   1.6346   55.814   1.7103   58.116   3.6250   53.757   3.2379   75.625   2.3967   72.815   2.2234 2.810822 3.269149 
1 1 1    4   23   33 o   21.035   3.2831   4.8918   0.9504   4.8722   1.8647   4.9121   1.9384   21.018   4.5638   21.053   4.7209 -0.3414726E-01 6.566238 
1 1 1    4   23   34 o   25.543   2.9062   7.1199   0.9597   7.5940   1.6497   6.4604   2.2948   27.095   3.0442   23.991   4.9515 3.103863 5.812463 
1 1 1    4   23   35 o   46.195   1.6594   21.872   1.0828   20.905   2.1811   22.825   2.1504   45.148   2.4155   47.242   2.2759 -2.093941 3.318842 
1 1 1    4   23   36 o   18.482   3.6324   3.9262   0.9485   3.8953   1.5483   3.9752   2.4484   18.633   4.2476   18.332   5.8937 0.3016415 7.264847 
1 1 1    4   23   37 o   29.040   2.5399   9.4580   0.9459   12.770   1.8616   6.0365   1.9231   35.017   2.6582   23.063   4.3287 11.95426 5.079720 
1 1 1    4   23   38 o   15.747   3.5047   2.8413   0.9752   4.0243   1.5575   0.8602   2.6081   18.612   4.2722   12.882   5.5568 5.729872 7.009305 
1 1 1    4   23   39 o   23.593   2.9985   6.3186   0.9750   5.4743   1.7818   7.3390   2.1535   21.732   4.2510   25.455   4.2300 -3.722832 5.997005 
1 1 1    4   23   40 o   31.933   2.5103   11.100   1.0695   10.429   1.7695   12.125   2.7034   31.279   2.8285   32.587   4.1480 -1.307060 5.020550 
1 1 1    4   24    0 o   85.090   1.3777   73.084   1.3769   74.345   2.0552   70.524   4.1718   86.219   1.1918   83.960   2.4844 2.259285 2.755461 
1 1 1    4   24    1 o  102.220   1.3320  107.430   1.6788  114.693   2.6450   94.811   4.5957  107.089   1.2349   97.352   2.3604 9.737434 2.663914 
1 1 1    4   24    2 o  316.457   3.2588  987.744   12.571  954.758   18.973  1052.51   37.254  308.884   3.0712  324.029   5.7486 -15.14523 6.517523 
1 1 1    4   24    3 o  121.438   1.4121  149.932   2.2796  160.214   3.8861  135.343   5.5142  126.564   1.5352  116.312   2.3705 10.25239 2.824176 
1 1 1    4   24    4 o  133.644   1.6915  168.734   2.5561  153.416   3.6096  205.904   8.7583  123.850   1.4572  143.438   3.0530 -19.58771 3.382939 
1 1 1    4   24    5 f  332.885   3.3544  1136.08   14.485  1225.45   24.063  1000.92   36.394  349.876   3.4388  315.895   5.7605 33.98065 6.708805 
1 1 1    4   24    6 o   81.194   1.0571   65.345   1.2038   56.998   2.1903   75.531   2.6726   75.489   1.4508   86.898   1.5378 -11.40943 2.114128 
1 1 1    4   24    7 o   58.005   0.9929   33.562   0.8125   31.030   1.5421   36.382   1.7172   55.699   1.3844   60.311   1.4237 -4.611576 1.985767 
1 1 1    4   24    8 o   95.222   1.1530   88.007   1.4929   74.579   2.4760  108.398   3.7601   86.349   1.4337  104.095   1.8061 -17.74631 2.305989 
1 1 1    4   24    9 o   69.642   1.0538   48.525   1.0351   48.811   1.9907   48.215   2.1565   69.856   1.4248   69.427   1.5531 0.4293671 2.107662 
1 1 1    4   24   10 o  186.395   1.8169  347.614   4.7697  345.566   9.0470  349.897   10.088  185.823   2.4343  186.967   2.6979 -1.144608 3.633821 
1 1 1    4   24   11 o  187.505   1.9054  351.932   5.0502  351.670   9.9164  352.204   10.291  187.438   2.6453  187.573   2.7432 -0.1355438 3.810879 
1 1 1    4   24   12 o  278.233   2.5207  775.231   9.9057  763.315   19.160  787.986   20.509  276.034   3.4706  280.432   3.6566 -4.397827 5.041409 
1 1 1    4   24   13 o  129.167   2.0525  166.945   5.3023  166.945   5.3023  ?   ?   129.167   2.0525  ?   ?       ?      ? 
1 1 1    4   24   14 o   72.272   1.6655   49.151   1.5923   37.703   2.5006   69.221   4.3837   61.385   2.0368   83.159   2.6358 -21.77413 3.331064 
1 1 1    4   24   15 o   69.339   1.1940   48.139   1.1695   49.948   2.3132   46.289   2.3654   70.658   1.6369   68.019   1.7388 2.639038 2.388072 
1 1 1    4   24   16 o   49.858   1.2170   24.887   0.8539   25.157   1.6220   24.588   1.8033   50.144   1.6173   49.571   1.8189 0.5728149 2.433937 
1 1 1    4   24   17 o   80.282   1.1546   64.464   1.3104   62.964   2.5682   66.026   2.6757   79.329   1.6187   81.235   1.6469 -1.905785 2.309208 
1 1 1    4   24   18 o  112.889   1.4339  126.531   2.2620  116.343   4.0673  139.297   5.0964  107.818   1.8862  117.960   2.1602 -10.14245 2.867816 
1 1 1    4   24   19 o   51.563   1.2622   27.606   0.8711   33.856   1.6097   20.235   1.8985   58.171   1.3836   44.956   2.1115 13.21508 2.524459 
1 1 1    4   24   20 o   63.200   1.4182   40.543   1.2361   45.069   2.2886   35.227   2.6880   67.100   1.7054   59.300   2.2665 7.800514 2.836406 
1 1 1    4   24   21 o  135.213   1.6250  183.209   3.1052  180.219   6.0518  186.360   6.3775  134.086   2.2567  136.340   2.3388 -2.253372 3.250035 
1 1 1    4   24   22 o   68.009   1.2587   46.404   1.2062   51.892   2.4515   41.088   2.3747   71.979   1.7029   64.040   1.8541 7.939461 2.517413 
1 1 1    4   24   23 f   18.567   2.7025   3.4071   0.6528   2.4730   1.0476   4.9521   1.7326   15.358   3.4889   21.776   4.1280 -6.417639 5.404929 
1 1 1    4   24   24 o   94.346   1.3698   89.196   1.8180   87.905   3.4161   90.664   3.8861   93.633   1.8242   95.058   2.0440 -1.425484 2.739667 
1 1 1    4   24   25 o   13.933   2.9630   1.9422   0.6686   2.6819   1.1858   0.9861   1.5329   15.955   3.7711   11.910   4.5714 4.044432 5.926078 
1 1 1    4   24   26 o  128.038   1.6688  165.258   3.0100  171.768   5.8184  158.282   6.2362  130.699   2.2259  125.377   2.4870 5.321457 3.337586 
1 1 1    4   24   27 f   16.725   3.4334   2.9355   0.8553   3.0474   1.5544   2.7986   1.9016   16.949   4.5066   16.500   5.1810 0.4489174 6.866712 
1 1 1    4   24   28 o  128.444   1.7664  166.911   3.1940  186.338   6.4235  147.699   6.3529  135.958   2.3623  120.930   2.6267 15.02869 3.532710 
1 1 1    4   24   29 o   48.003   1.4624   22.901   0.9798   19.652   1.7418   27.080   2.2395   44.179   1.9713   51.826   2.1606 -7.646423 2.924758 
1 1 1    4   24   30 f   29.257   2.3438   8.5779   0.9277   7.7199   1.5421   9.8734   2.3286   27.555   2.7983   30.958   3.7609 -3.402536 4.687700 
1 1 1    4   24   31 o   29.590   1.8571   8.8500   0.7682   6.9673   1.4131   11.093   1.6835   26.150   2.7019   33.030   2.5484 -6.880016 3.714113 
1 1 1    4   24   32 o   16.203   3.2405   2.8610   0.7861   3.5543   1.2196   1.6036   2.2118   18.263   3.4645   14.144   5.4772 4.118646 6.480928 
1 1 1    4   24   33 o   25.145   2.5907   6.4117   0.8960   4.7677   1.5237   8.7583   2.1750   21.380   3.5633   28.910   3.7616 -7.529549 5.181428 
1 1 1    4   24   34 o   43.830   1.7086   19.681   1.0556   21.916   2.1504   17.526   2.0736   46.316   2.3215   41.345   2.5077 4.970669 3.417255 
1 1 1    4   24   35 o   17.679   3.6177   3.6019   0.9830   4.5988   1.9630   2.6020   1.9692   19.964   4.9375   15.393   5.2889 4.571186 7.235387 
1 1 1    4   24   36 o   26.305   2.3858   7.3170   0.8846   6.4666   1.7142   8.2237   1.8278   24.683   3.4723   27.926   3.2726 -3.242683 4.771505 
1 1 1    4   24   37 o   25.822   2.5441   7.0980   0.9166   5.5972   1.6466   8.9825   2.0675   22.774   3.6151   28.870   3.5806 -6.096563 5.088220 
1 1 1    4   24   38 o   28.136   3.1151   9.0043   1.2358   8.8013   2.3562   9.2283   2.5989   27.948   4.2154   28.325   4.5876 -0.3775291 6.230258 
1 1 1    4   24   39 o   15.089   3.5177   2.7608   0.8721   2.5835   1.7818   2.9307   1.7080   14.681   5.0322   15.496   4.9167 -0.8156595 7.035396 
1 1 1    4   24   40 o   10.291   3.2232   0.1027   0.9265  -0.0829   2.0122   0.2611   1.7172   10.388   4.6604   10.195   4.4540 0.1928978 6.446483 
1 1 1    4   25    0 o  110.649   1.4456  125.291   2.0008  132.809   3.1826  112.564   5.3883  115.233   1.3809  106.065   2.5401 9.167274 2.891190 
1 1 1    4   25    1 o   15.874   2.5254   2.2511   0.3942   1.9323   0.5130   3.3085   1.7019   13.899   1.8456   17.850   4.7016 -3.951172 5.050851 
1 1 1    4   25    2 o  294.800   2.9957  873.574   11.287  882.367   18.005  858.802   30.250  296.917   3.0320  292.683   5.1677 4.234161 5.991497 
1 1 1    4   25    3 o  260.297   2.9451  669.464   10.125  636.346   16.451  722.479   26.333  252.126   3.2624  268.469   4.9043 -16.34337 5.890280 
1 1 1    4   25    4 o  146.962   1.8120  210.969   3.1522  201.286   4.6387  231.503   9.8365  141.856   1.6350  152.069   3.2342 -10.21333 3.624023 
1 1 1    4   25    5 o  172.104   2.1422  287.220   4.3379  270.357   6.3345  323.856   13.763  164.392   1.9266  179.816   3.8268 -15.42407 4.284460 
1 1 1    4   25    6 o   95.359   1.4996   90.956   2.8600   90.956   2.8600  ?   ?    95.359   1.4996  ?   ?       ?      ? 
1 1 1    4   25    7 o   15.319   2.1014   2.4733   0.4264   2.8692   0.7496   1.9507   0.9892   16.934   2.2132   13.703   3.5729 3.230543 4.202822 
1 1 1    4   25    8 o  102.882   1.2464  105.887   1.8131  109.431   3.6587  102.405   3.5942  104.589   1.7491  101.175   1.7762 3.413696 2.492870 
1 1 1    4   25    9 o  106.921   1.2137  113.665   1.8188  105.526   3.3147  123.562   4.0305  102.708   1.6136  111.134   1.8133 -8.425926 2.427348 
1 1 1    4   25   10 o   41.520   1.1570   17.297   0.6731   17.950   1.2657   16.555   1.4377   42.360   1.4939   40.679   1.7671 1.681534 2.313990 
1 1 1    4   25   11 o  121.717   1.3476  146.860   2.2882  134.277   4.0858  162.877   5.2009  115.851   1.7634  127.584   2.0382 -11.73273 2.695150 
1 1 1    4   25   12 o  152.193   2.2516  231.801   6.8536  231.801   6.8536  ?   ?   152.193   2.2516  ?   ?       ?      ? 
1 1 1    4   25   13 o  117.756   1.7101  139.436   2.8196  147.987   5.3391  129.866   5.9750  121.609   2.1952  113.903   2.6229 7.705368 3.420277 
1 1 1    4   25   14 o   43.835   1.2674   19.575   0.7435   21.215   1.2872   17.332   1.7603   46.053   1.3975   41.617   2.1148 4.435734 2.534852 
1 1 1    4   25   15 f  141.421   1.6849  200.162   3.3691  196.310   6.6294  204.143   6.8506  140.039   2.3670  142.804   2.3986 -2.764771 3.369841 
1 1 1    4   25   16 o  248.486   2.5680  619.135   9.0225  633.624   18.036  604.631   18.054  251.404   3.5870  245.569   3.6760 5.834717 5.136089 
1 1 1    4   25   17 o   49.950   1.2341   25.223   0.8544   27.559   1.5882   22.502   1.8493   52.483   1.5131   47.417   1.9501 5.066555 2.468254 
1 1 1    4   25   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   25   19 o   83.949   1.4580   70.407   1.7263   78.533   3.6280   63.031   3.2932   88.560   2.0484   79.338   2.0754 9.221642 2.916000 
1 1 1    4   25   20 o   67.431   1.2505   45.563   1.1880   46.194   2.2733   44.873   2.4883   67.925   1.6734   66.937   1.8587 0.9876633 2.500986 
1 1 1    4   25   21 o   77.907   1.3309   60.797   1.4659   63.130   2.9706   58.525   2.8938   79.382   1.8711   76.431   1.8931 2.951683 2.661726 
1 1 1    4   25   22 o  153.343   1.7448  236.005   3.7828  230.249   7.4373  241.963   7.6984  151.444   2.4555  155.242   2.4795 -3.798492 3.489580 
1 1 1    4   25   23 o  102.444   1.4272  105.332   2.0420  106.002   3.7509  104.531   4.4820  102.831   1.8238  102.058   2.1958 0.7726212 2.854471 
1 1 1    4   25   24 o   79.633   1.4298   63.585   1.5956   77.402   3.3792   51.226   3.0228   87.835   1.9236   71.431   2.1159 16.40408 2.859617 
1 1 1    4   25   25 f   76.500   1.3317   58.695   1.4391   60.294   2.9798   57.201   2.7832   77.502   1.9224   75.499   1.8432 2.002792 2.663314 
1 1 1    4   25   26 o   37.465   1.4105   14.098   0.7469   13.968   1.4623   14.233   1.5268   37.292   1.9605   37.638   2.0283 -0.3452225 2.820924 
1 1 1    4   25   27 o   73.974   1.2721   55.049   1.3277   58.509   2.6296   51.520   2.6819   76.339   1.7223   71.608   1.8726 4.730179 2.544216 
1 1 1    4   25   28 o   57.349   1.3684   32.735   1.0985   28.680   1.9784   37.798   2.4699   53.412   1.8520   61.287   2.0150 -7.875244 2.736815 
1 1 1    4   25   29 o   35.564   2.1125   13.170   0.9965   14.574   1.7234   11.247   2.3624   37.990   2.2682   33.137   3.5645 4.852215 4.224983 
1 1 1    4   25   30 o   57.376   1.6010   33.132   1.2486   32.216   2.1320   34.428   3.0136   56.527   1.8858   58.226   2.5879 -1.698666 3.202093 
1 1 1    4   25   31 o   20.839   3.0521   4.7898   0.8444   5.4467   1.4438   3.8646   2.0337   23.023   3.1356   18.655   5.2374 4.368567 6.104277 
1 1 1    4   25   32 o   65.393   1.5034   43.608   1.3706   46.181   2.5559   40.633   2.9553   67.580   1.8910   63.206   2.3378 4.373714 3.006871 
1 1 1    4   25   33 o   27.967   2.2091   8.0913   0.8726   8.7245   1.7910   7.4895   1.7019   29.046   3.0830   26.888   3.1647 2.157948 4.418190 
1 1 1    4   25   34 o   26.891   2.8652   7.8333   0.9845   7.8858   1.6343   7.7537   2.4760   27.568   2.9641   26.215   4.9043 1.353500 5.730471 
1 1 1    4   25   35 o   22.434   2.7083   5.4618   0.8060   5.4958   1.4039   5.4159   1.8924   22.935   3.0606   21.933   4.4689 1.001686 5.416520 
1 1 1    4   25   36 o   24.169   2.7916   6.4438   0.9000   6.6048   1.5974   6.2362   2.0613   24.992   3.1959   23.346   4.5780 1.646688 5.583117 
1 1 1    4   25   37 o   36.027   2.4420   13.953   1.2393   13.603   2.3439   14.346   2.6296   35.669   3.2856   36.385   3.6136 -0.7159920 4.883980 
1 1 1    4   25   38 o   15.094   3.6293   2.6378   0.9569   1.8278   2.0429   3.3515   1.8002   13.527   5.2585   16.662   5.0035 -3.135346 7.258587 
1 1 1    4   25   39 o   11.229   3.4368   0.2651   0.9461  -0.8509   1.5360   2.0552   2.4637   8.3730   3.8742   14.086   5.6778 -5.712597 6.873654 
1 1 1    4   26    0 o  257.192   2.8156  678.198   9.3080  728.546   15.283  599.768   23.808  269.798   2.8323  244.585   4.8670 25.21223 5.631155 
1 1 1    4   26    1 o  208.826   2.5635  420.728   6.1862  393.707   8.9149  481.984   20.211  198.365   2.2471  219.286   4.6083 -20.92014 5.126974 
1 1 1    4   26    2 o  269.393   2.8285  737.389   9.8815  772.045   16.214  683.311   25.301  277.725   2.9191  261.061   4.8458 16.66409 5.657089 
1 1 1    4   26    3 o  175.832   2.0171  314.319   4.5820  330.157   7.4957  289.413   11.787  181.658   2.0631  170.006   3.4667 11.65254 4.034182 
1 1 1    4   26    4 o  128.523   1.6147  167.219   2.7217  174.265   4.5158  156.531   6.8506  131.987   1.7107  125.058   2.7390 6.929260 3.229301 
1 1 1    4   26    5 o   79.294   1.5176   64.759   1.5627   71.433   2.6235   54.927   3.8646   84.506   1.5522   74.083   2.6083 10.42309 3.035223 
1 1 1    4   26    6 o  165.310   2.1206  272.425   4.7180  267.285   7.9411  279.948   11.624  163.428   2.4295  167.191   3.4764 -3.762146 4.241229 
1 1 1    4   26    7 f   79.524   1.0449   63.266   1.1566   63.335   2.0982   63.182   2.5774   79.574   1.3184   79.473   1.6216 0.1011887 2.089867 
1 1 1    4   26    8 o   99.184   1.2037   97.586   1.6746  110.957   3.7171   86.624   3.0474  105.314   1.7648   93.055   1.6374 12.25883 2.407413 
1 1 1    4   26    9 o   22.130   1.6633   5.0426   0.4987   6.0457   0.9277   3.8769   1.0783   24.582   1.8871   19.679   2.7396 4.902607 3.326662 
1 1 1    4   26   10 o  190.324   1.9372  362.596   5.2096  360.656   10.153  364.640   10.700  189.807   2.6745  190.842   2.8033 -1.035416 3.874495 
1 1 1    4   26   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   26   12 o   39.161   2.0466   14.868   1.0776   12.816   1.7572   18.122   2.7863   35.785   2.4552   42.537   3.2751 -6.752609 4.093233 
1 1 1    4   26   13 o  152.859   1.7646  233.932   3.8129  244.132   7.6800  223.875   7.5725  156.171   2.4588  149.547   2.5318 6.623779 3.529299 
1 1 1    4   26   14 o   87.291   1.4032   76.364   1.7155   77.682   3.1949   74.837   3.7048   88.111   1.8130   86.472   2.1422 1.638611 2.806421 
1 1 1    4   26   15 o   92.235   1.4360   85.141   1.8731   85.976   3.7571   84.311   3.7355   92.686   2.0268   91.784   2.0350 0.9021683 2.872076 
1 1 1    4   26   16 o   15.368   2.4110   2.5798   0.5343   3.7478   0.9400   1.0414   1.2380   19.347   2.4294   11.390   4.1652 7.957134 4.821914 
1 1 1    4   26   17 o   69.748   1.2528   47.919   1.2032   43.146   2.0675   54.565   2.8785   65.665   1.5742   73.832   1.9493 -8.167107 2.505624 
1 1 1    4   26   18 o  174.349   1.9717  304.465   4.8540  331.515   10.009  278.993   9.4249  181.868   2.7516  166.830   2.8247 15.03777 3.943377 
1 1 1    4   26   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   26   20 o   75.679   1.3571   57.394   1.4507   58.009   2.8324   56.749   2.9737   76.098   1.8610   75.259   1.9756 0.8388519 2.714124 
1 1 1    4   26   21 o   84.210   1.4453   71.027   1.7186   65.197   3.3331   77.233   3.5482   80.643   2.0666   87.777   2.0211 -7.133530 2.890622 
1 1 1    4   26   22 o  142.474   1.7390  203.023   3.4897  221.811   7.5018  186.682   6.5249  148.595   2.5243  136.353   2.3927 12.24194 3.478034 
1 1 1    4   26   23 o   25.656   1.9799   6.8648   0.6748   8.1101   1.2073   5.2869   1.5299   28.425   2.1237   22.887   3.3422 5.537794 3.959813 
1 1 1    4   26   24 o   57.328   1.4352   32.912   1.1557   31.811   2.1443   34.201   2.5068   56.303   1.9042   58.352   2.1479 -2.049278 2.870481 
1 1 1    4   26   25 o   81.163   1.3873   65.383   1.5746   56.491   2.8232   76.597   3.5604   75.011   1.8818   87.315   2.0389 -12.30447 2.774572 
1 1 1    4   26   26 o   65.234   1.4466   43.042   1.3227   48.150   2.5897   37.709   2.7034   69.243   1.8700   61.225   2.2077 8.017338 2.893251 
1 1 1    4   26   27 o   25.880   2.0884   6.7555   0.7560   6.4758   1.3763   7.0963   1.6773   25.312   2.7185   26.447   3.1711 -1.134609 4.176853 
1 1 1    4   26   28 o   14.927   3.2420   2.3098   0.7503   1.9845   1.4346   2.6665   1.5729   13.982   4.5131   15.871   4.6554 -1.888664 6.483915 
1 1 1    4   26   29 o   66.576   1.4399   43.761   1.3037   39.030   2.1811   50.792   3.2410   62.273   1.7513   70.880   2.2862 -8.606667 2.879897 
1 1 1    4   26   30 o   36.656   1.8782   13.633   0.9700   15.489   2.0552   11.975   1.8371   39.016   2.6338   34.295   2.6783 4.720680 3.756315 
1 1 1    4   26   31 o   17.255   3.6209   3.0903   0.9989   1.4684   1.8217   5.0596   2.2118   13.233   5.0110   21.276   5.2283 -8.043632 7.241890 
1 1 1    4   26   32 o   12.529   3.5580   0.8139   1.0030   1.8125   1.9292  -0.2673   2.0890   14.006   5.1889   11.052   4.8695 2.953124 7.115990 
1 1 1    4   26   33 o   26.047   3.0240   7.2539   1.0807   6.0672   1.9384   8.7490   2.4422   23.510   4.2811   28.584   4.2720 -5.074396 6.047970 
1 1 1    4   26   34 o   32.391   2.2267   11.107   0.9866   12.180   1.7910   9.7905   2.1965   34.377   2.6049   30.405   3.6121 3.971777 4.453379 
1 1 1    4   26   35 o   13.462   3.4742   1.3527   0.8942  -0.1812   1.5053   3.5973   2.2026   9.3817   4.1335   17.542   5.5851 -8.160377 6.948342 
1 1 1    4   26   36 o   27.941   2.8859   8.7835   1.0726   10.104   2.0091   7.2714   2.3009   30.829   3.2584   25.052   4.7641 5.777020 5.771833 
1 1 1    4   26   37 o   20.595   2.9860   5.0748   0.9204   1.6804   1.8033   8.6139   1.8801   12.932   4.9596   28.258   3.3266 -15.32636 5.971931 
1 1 1    4   26   38 o   11.874   3.4308   1.1106   0.8932   1.1274   1.5421   1.0875   2.1228   11.430   4.5350   12.317   5.1494 -0.8863430 6.861630 
1 1 1    4   26   39 o   14.272   3.5440   2.3532   0.9138   3.3700   1.8862   1.3978   1.7725   16.349   5.1646   12.194   4.8544 4.155194 7.087925 
1 1 1    4   27    0 o  159.217   1.9920  249.907   3.8239  242.033   5.7262  265.734   11.511  155.543   1.8407  162.892   3.5333 -7.349121 3.983986 
1 1 1    4   27    1 o  353.911   3.6827  1250.52   16.009  1236.60   24.481  1276.84   46.261  351.396   3.4834  356.426   6.4896 -5.030396 7.365361 
1 1 1    4   27    2 o  225.426   2.4875  507.712   7.0366  504.569   10.973  513.331   19.615  224.544   2.4434  226.309   4.3336 -1.764252 4.974998 
1 1 1    4   27    3 o  382.560   3.8143  1469.36   18.534  1470.82   29.307  1466.85   50.424  383.163   3.8243  381.958   6.6007 1.204895 7.628548 
1 1 1    4   27    4 o  137.557   1.7708  192.191   3.0850  200.147   4.9306  178.892   8.2422  141.446   1.7429  133.669   3.0831 7.776855 3.541609 
1 1 1    4   27    5 o  118.060   1.6665  131.654   2.2834  118.456   3.2686  162.241   7.5755  108.821   1.5018  127.299   2.9755 -18.47787 3.333018 
1 1 1    4   27    6 o   98.996   1.4424   99.973   1.8118  105.520   2.9153   90.867   4.7862  102.709   1.4192   95.283   2.5116 7.426140 2.884816 
1 1 1    4   27    7 o   69.503   1.3581   43.958   1.0037   38.507   1.3609   59.277   3.8246   62.049   1.0966   76.958   2.4849 -14.90856 2.716121 
1 1 1    4   27    8 o  100.193   1.3256   98.919   1.8456   86.498   3.2348  115.421   4.2977   92.983   1.7395  107.402   2.0008 -14.41867 2.651183 
1 1 1    4   27    9 o   18.822   1.9828   3.6222   0.5099   4.1810   1.0138   3.0566   1.0260   20.438   2.4801   17.205   3.0944 3.232672 3.965637 
1 1 1    4   27   10 o   66.713   1.8903   44.529   2.5221   44.529   2.5221  ?   ?    66.713   1.8903  ?   ?       ?      ? 
1 1 1    4   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   27   12 o   41.139   1.2794   16.572   0.7006   15.200   1.1397   18.761   1.8186   38.981   1.4619   43.298   2.1001 -4.317196 2.558848 
1 1 1    4   27   13 o   44.840   1.1342   19.862   0.7070   17.808   1.2442   22.564   1.6374   42.192   1.4744   47.488   1.7240 -5.296894 2.268477 
1 1 1    4   27   14 o  173.520   2.0878  300.813   5.0634  292.921   9.2283  310.407   11.219  171.029   2.6979  176.010   3.1870 -4.981720 4.175591 
1 1 1    4   27   15 o  203.580   2.5798  416.536   7.4046  449.046   14.690  383.496   14.930  211.634   3.4707  195.525   3.8179 16.10876 5.159650 
1 1 1    4   27   16 o  129.978   1.7339  168.444   3.1025  163.670   5.4251  174.821   7.2468  127.861   2.1215  132.095   2.7430 -4.233765 3.467718 
1 1 1    4   27   17 o   8.0860   2.6387  -1.1589   0.7059  -1.2810   1.3701  -1.0291   1.4561   7.7687   3.6192   8.4033   3.8410 -0.6346092 5.277479 
1 1 1    4   27   18 o   24.473   2.4414   6.0027   1.1950   6.0027   1.1950  ?   ?    24.473   2.4414  ?   ?       ?      ? 
1 1 1    4   27   19 o   78.786   1.2962   62.409   1.4359   67.378   2.7986   57.173   2.9491   82.027   1.7059   75.544   1.9519 6.483101 2.592303 
1 1 1    4   27   20 o   32.138   1.3990   10.332   0.6296   8.2514   1.1858   12.687   1.3425   28.691   2.0665   35.584   1.8863 -6.892954 2.797922 
1 1 1    4   27   21 o   62.627   1.3835   39.566   1.2148   44.741   2.3992   34.259   2.4607   66.814   1.7955   58.441   2.1053 8.372433 2.766912 
1 1 1    4   27   22 o  130.089   1.7028  170.276   3.0858  172.858   5.6402  167.157   6.8137  131.240   2.1488  128.939   2.6422 2.300766 3.405681 
1 1 1    4   27   23 o   58.508   1.2165   34.283   1.0029   33.509   1.8985   35.150   2.1258   57.816   1.6418   59.201   1.7954 -1.384102 2.432945 
1 1 1    4   27   24 o   74.968   1.3744   56.235   1.4055   55.192   2.4207   57.680   3.3515   74.186   1.6315   75.750   2.2123 -1.563988 2.748814 
1 1 1    4   27   25 o   61.474   1.4065   38.145   1.1982   39.638   2.1780   36.320   2.6634   62.850   1.7327   60.097   2.2159 2.753395 2.812951 
1 1 1    4   27   26 o   55.216   1.3687   30.481   1.0475   29.264   1.8555   32.059   2.4054   53.987   1.7185   56.446   2.1307 -2.458740 2.737330 
1 1 1    4   27   27 o   30.053   2.1137   9.2473   0.8683   12.786   1.8524   6.1256   1.6343   35.568   2.6040   24.537   3.3302 11.03102 4.227471 
1 1 1    4   27   28 o   28.004   2.2317   8.0365   0.8755   6.7584   1.7449   9.3235   1.7572   25.716   3.3926   30.292   2.9004 -4.576235 4.463429 
1 1 1    4   27   29 o   37.909   1.7509   14.722   0.9114   15.759   1.6435   13.431   2.0459   39.501   2.0803   36.317   2.8168 3.184414 3.501764 
1 1 1    4   27   30 f   11.539   3.1465   0.9108   0.7424   0.3133   1.4316   1.5544   1.5421   10.136   4.2326   12.941   4.6569 -2.804849 6.293018 
1 1 1    4   27   31 o   52.805   1.5883   27.876   1.1694   22.810   2.0736   34.428   2.6819   47.410   2.1869   58.200   2.3040 -10.78949 3.176608 
1 1 1    4   27   32 o   28.365   2.3093   8.2796   0.9170   10.217   2.0183   6.6662   1.6804   31.397   3.2141   25.332   3.3167 6.065510 4.618600 
1 1 1    4   27   33 o   28.590   2.7353   9.0374   0.9866   10.224   1.6988   7.3943   2.3531   31.495   2.6969   25.684   4.7597 5.811460 5.470696 
1 1 1    4   27   34 o   13.217   3.6253   1.4253   0.9781   1.9753   1.6220   0.5898   2.4637   13.712   4.7915   12.721   5.4418 0.9909468 7.250629 
1 1 1    4   27   35 o   20.170   3.3206   4.5881   0.8983   5.5450   2.2211   3.9383   1.5084   21.655   5.1885   18.686   4.1455 2.969383 6.641198 
1 1 1    4   27   36 o   14.934   3.5888   2.4294   0.9522   3.7233   1.9630   1.2104   1.8493   17.581   5.2139   12.287   4.9330 5.294256 7.177679 
1 1 1    4   27   37 o   13.849   3.6987   2.0108   0.9897   2.2518   1.7050   1.6773   2.3593   14.069   4.9128   13.630   5.5305 0.4388676 7.397467 
1 1 1    4   27   38 o   23.264   2.7764   5.8981   0.8665   4.4421   1.4377   8.1070   2.1811   19.757   3.7736   26.771   4.0736 -7.014677 5.552863 
1 1 1    4   27   39 o   12.300   3.9913   0.3309   1.3215   0.2980   1.9046   0.4055   4.3162   10.623   4.6655   13.976   6.4773 -3.352832 7.982649 
1 1 1    4   28    0 o  239.017   2.5927  571.420   7.7138  569.210   11.953  575.440   21.750  238.481   2.5061  239.554   4.5396 -1.072388 5.185447 
1 1 1    4   28    1 o  192.271   2.1045  372.425   5.1307  378.823   8.1408  361.519   13.876  194.577   2.0919  189.966   3.6523 4.610458 4.208960 
1 1 1    4   28    2 o   64.331   1.2646   44.165   0.9920   51.548   1.6128   32.367   2.5774   71.791   1.1233   56.872   2.2660 14.91911 2.529108 
1 1 1    4   28    3 o  161.799   1.8978  258.612   3.8066  250.528   5.8276  273.838   10.976  158.243   1.8413  165.354   3.3190 -7.110855 3.795567 
1 1 1    4   28    4 o   86.576   1.3601   73.947   1.5722   69.799   2.5866   80.376   4.0090   83.532   1.5483   89.621   2.2366 -6.089226 2.720237 
1 1 1    4   28    5 o   94.442   1.4729   92.654   1.8258  107.388   3.1795   72.782   4.2885  103.610   1.5344   85.273   2.5146 18.33739 2.945739 
1 1 1    4   28    6 o   15.661   2.6935   2.0303   0.5249   0.8509   0.7404   4.9029   1.8033   9.5851   3.2439   21.738   4.3008 -12.15261 5.386951 
1 1 1    4   28    7 o  172.952   2.1302  299.882   4.5362  300.693   6.9796  298.377   12.958  173.352   2.0131  172.553   3.7547 0.7995605 4.260338 
1 1 1    4   28    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   28    9 o  104.392   1.6644  107.902   2.4259   96.663   4.3315  122.210   5.5142   98.284   2.2036  110.500   2.4951 -12.21632 3.328868 
1 1 1    4   28   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   28   11 o   51.032   1.1901   25.233   0.8336   19.836   1.4039   33.122   2.0521   44.528   1.5764   57.536   1.7833 -13.00823 2.380191 
1 1 1    4   28   12 o   16.799   2.4251   3.0862   0.5555   4.2854   1.0076   1.6128   1.2380   20.690   2.4350   12.908   4.1947 7.782330 4.850281 
1 1 1    4   28   13 o  128.715   1.6076  165.831   2.9115  165.658   5.5019  166.026   6.1839  128.651   2.1383  128.779   2.4010 -0.1280670 3.215155 
1 1 1    4   28   14 o  144.109   1.8795  208.169   3.8255  215.946   7.5510  200.184   7.7537  146.846   2.5710  141.372   2.7423 5.474731 3.759066 
1 1 1    4   28   15 o  138.345   2.8112  191.773   7.7783  191.773   7.7783  ?   ?   138.345   2.8112  ?   ?       ?      ? 
1 1 1    4   28   16 o   18.080   2.6065   3.6813   0.5880   4.6080   0.9370   2.1197   1.5790   21.451   2.1839   14.710   4.7335 6.741839 5.212970 
1 1 1    4   28   17 o   55.779   1.7459   31.147   1.9476   31.147   1.9476  ?   ?    55.779   1.7459  ?   ?       ?      ? 
1 1 1    4   28   18 o  173.215   2.0479  301.318   5.0135  314.345   10.042  288.332   10.012  176.969   2.8373  169.462   2.9540 7.507019 4.095888 
1 1 1    4   28   19 o   42.830   1.3582   18.229   0.8158   15.130   1.4961   21.946   1.7940   38.859   1.9250   46.801   1.9167 -7.942749 2.716481 
1 1 1    4   28   20 o   64.657   1.2869   41.915   1.1758   44.181   2.3654   39.675   2.3378   66.399   1.7812   62.916   1.8579 3.483326 2.573801 
1 1 1    4   28   21 o   35.238   1.6437   12.746   0.7559   13.772   1.2657   11.225   1.8770   37.070   1.7071   33.406   2.8093 3.664085 3.287348 
1 1 1    4   28   22 o  121.220   1.5207  147.545   2.5980  166.570   5.3606  129.654   5.0411  128.818   2.0807  113.621   2.2184 15.19700 3.041484 
1 1 1    4   28   23 o   64.713   1.3516   41.859   1.2288   39.503   2.2702   44.639   2.6788   62.748   1.8090   66.678   2.0088 -3.929405 2.703235 
1 1 1    4   28   24 o   18.825   2.9680   3.7398   0.7519   3.7294   1.3025   3.7540   1.7787   18.875   3.5802   18.775   4.7347 0.1001682 5.935906 
1 1 1    4   28   25 o   73.850   1.3872   54.303   1.4070   51.315   2.4299   58.414   3.3423   71.503   1.6992   76.196   2.1932 -4.693306 2.774443 
1 1 1    4   28   26 o   67.598   1.2507   45.946   1.1914   46.802   2.2886   45.017   2.4852   68.271   1.6761   66.925   1.8567 1.345711 2.501382 
1 1 1    4   28   27 o   32.079   2.1783   11.016   0.8843   12.924   1.4930   8.2452   2.1688   35.811   2.0845   28.346   3.8256 7.464666 4.356639 
1 1 1    4   28   28 f   59.541   1.4548   35.751   1.2011   35.595   2.1535   35.949   2.7156   59.454   1.8110   59.628   2.2772 -0.1739159 2.909530 
1 1 1    4   28   29 o   23.455   3.0325   6.7252   0.8865   9.4740   1.5022   2.7679   2.1627   30.546   2.4589   16.364   5.5442 14.18193 6.065009 
1 1 1    4   28   30 o   15.326   3.4874   2.4753   0.8545   2.6235   1.5114   2.2825   1.9661   15.562   4.5632   15.089   5.2750 0.4737377 6.974828 
1 1 1    4   28   31 o   16.625   2.9759   3.0336   0.8055   4.6234   1.3087   0.4884   2.0951   21.170   3.0909   12.080   5.0862 9.090145 5.951732 
1 1 1    4   28   32 o   19.325   3.2576   4.3013   0.8614   5.1333   1.3640   2.8754   2.3378   22.261   3.0636   16.389   5.7500 5.871365 6.515195 
1 1 1    4   28   33 o   37.816   1.6250   14.648   0.8671   14.988   1.6865   14.288   1.7848   38.304   2.2015   37.328   2.3907 0.9762344 3.249957 
1 1 1    4   28   34 o   15.817   3.6431   2.2449   1.1454   4.9152   2.1596  -0.7711   2.4392   20.495   5.2463   11.139   5.0561 9.355643 7.286181 
1 1 1    4   28   35 o   23.561   3.6348   6.6094   1.1816   7.3789   2.1258   5.6463   2.6604   25.919   4.1009   21.203   6.0024 4.715681 7.269522 
1 1 1    4   28   36 o   14.285   3.8139   1.2251   1.2988   3.8216   2.1473  -2.7494   3.2870   17.537   5.5055   11.033   5.2795 6.503511 7.627805 
1 1 1    4   28   37 f   12.964   3.4235   1.6641   0.8776   2.3378   1.5913   0.8356   1.9569   14.199   4.7557   11.728   4.9258 2.471073 6.846947 
1 1 1    4   28   38 o   14.380   3.7918   1.7626   1.1416  -0.6113   2.0398   4.7800   2.5928   9.9602   4.5499   18.800   6.0671 -8.839636 7.583593 
1 1 1    4   29    0 o   66.701   1.2790   44.941   1.0368   45.893   1.5882   43.152   2.9860   67.737   1.1723   65.665   2.2736 2.071724 2.558082 
1 1 1    4   29    1 o  213.101   2.3962  457.687   6.3073  464.379   9.7690  445.495   17.799  215.413   2.2675  210.790   4.2220 4.622604 4.792383 
1 1 1    4   29    2 o   73.056   1.3713   53.105   1.1056   52.660   1.5759   54.150   3.7048   72.561   1.0859   73.552   2.5185 -0.9910202 2.742656 
1 1 1    4   29    3 o  116.196   1.7093  130.226   2.5599  116.171   3.9813  155.538   7.1700  107.755   1.8474  124.637   2.8764 -16.88258 3.418525 
1 1 1    4   29    4 o   74.302   1.3098   55.653   1.2261   56.767   1.9354   53.726   3.3454   75.335   1.2845   73.269   2.2830 2.065498 2.619509 
1 1 1    4   29    5 o   61.764   2.0840   38.173   2.5743   38.173   2.5743  ?   ?    61.764   2.0840  ?   ?       ?      ? 
1 1 1    4   29    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   29    7 o  101.715   2.1053   96.571   2.3549   86.775   3.2655  121.906   8.4449   93.133   1.7532  110.297   3.8282 -17.16463 4.210589 
1 1 1    4   29    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   29    9 o  183.177   1.9680  335.934   5.0975  343.004   10.294  328.999   10.098  185.087   2.7809  181.268   2.7853 3.818390 3.935911 
1 1 1    4   29   10 o   96.579   1.7145   93.324   3.3116   93.324   3.3116  ?   ?    96.579   1.7145  ?   ?       ?      ? 
1 1 1    4   29   11 o  141.630   1.7450  200.395   3.4767  193.861   6.5003  207.907   7.4742  139.162   2.3355  144.098   2.5934 -4.935699 3.490066 
1 1 1    4   29   12 o  107.704   1.4836  114.934   2.1959  107.941   3.7908  124.563   5.2193  103.860   1.8250  111.547   2.3395 -7.687172 2.967126 
1 1 1    4   29   13 o   93.103   1.3967   87.301   1.8222   96.326   3.5328   77.688   3.7632   98.111   1.8004   88.096   2.1358 10.01418 2.793442 
1 1 1    4   29   14 o  117.431   1.7368  138.153   2.8789  150.838   5.8706  125.946   5.6494  122.727   2.3917  112.135   2.5190 10.59184 3.473584 
1 1 1    4   29   15 o  135.966   2.5305  185.211   6.8813  185.211   6.8813  ?   ?   135.966   2.5305  ?   ?       ?      ? 
1 1 1    4   29   16 o   51.884   1.7082   26.948   1.7725   26.948   1.7725  ?   ?    51.884   1.7082  ?   ?       ?      ? 
1 1 1    4   29   17 o   72.743   1.3075   53.052   1.3333   53.729   2.4883   52.270   2.8723   73.252   1.6985   72.233   1.9882 1.019051 2.614919 
1 1 1    4   29   18 o  136.062   1.7192  185.818   3.3047  195.702   6.6171  175.958   6.6017  139.689   2.3685  132.435   2.4924 7.254456 3.438319 
1 1 1    4   29   19 o   64.289   1.2617   41.366   1.1431   40.449   2.1658   42.390   2.4207   63.541   1.7042   65.036   1.8611 -1.495533 2.523474 
1 1 1    4   29   20 o   77.678   1.2944   61.044   1.4015   67.931   2.6757   53.468   2.9430   82.342   1.6248   73.015   2.0153 9.327065 2.588711 
1 1 1    4   29   21 o   88.592   1.3855   78.670   1.7254   77.648   3.2317   79.841   3.7018   87.993   1.8364   89.192   2.0752 -1.199089 2.771019 
1 1 1    4   29   22 o   33.702   1.4465   11.386   0.6812   11.207   1.2442   11.603   1.5053   33.421   1.8613   33.983   2.2147 -0.5624275 2.893033 
1 1 1    4   29   23 o   47.257   1.4336   22.733   0.9195   24.407   1.6220   20.542   2.1228   49.329   1.6441   45.184   2.3490 4.144466 2.867184 
1 1 1    4   29   24 o   69.933   1.2296   49.043   1.2133   48.132   2.3224   50.040   2.5405   69.262   1.6766   70.604   1.7992 -1.341515 2.459225 
1 1 1    4   29   25 o   63.015   1.3951   39.282   1.2190   34.376   2.1228   45.899   2.8631   58.495   1.8145   67.535   2.1197 -9.039860 2.790250 
1 1 1    4   29   26 o   15.938   3.0941   2.7023   0.7345   3.3485   1.4100   1.9999   1.5329   17.723   4.0627   14.152   4.6677 3.570646 6.188151 
1 1 1    4   29   27 o   66.934   1.4427   44.860   1.3512   41.623   2.4453   48.857   3.0198   64.289   1.9018   69.579   2.1700 -5.289978 2.885453 
1 1 1    4   29   28 o   22.227   2.8989   5.3060   0.7823   5.5173   1.2227   4.9306   2.1719   23.302   2.6235   21.153   5.1704 2.149878 5.797861 
1 1 1    4   29   29 o   31.124   2.2024   9.9306   0.8957   9.8642   1.4592   10.036   2.3194   31.169   2.3408   31.080   3.7313 0.8920860E-01 4.404745 
1 1 1    4   29   30 o   18.985   3.4512   3.9162   0.8980   3.4161   1.4991   4.6633   2.2395   17.651   4.2839   20.320   5.4122 -2.669130 6.902412 
1 1 1    4   29   31 o   37.539   1.9951   14.149   1.0204   12.374   1.7080   16.782   2.5344   34.809   2.4534   40.269   3.1468 -5.459892 3.990219 
1 1 1    4   29   32 o   21.279   3.5498   5.0781   1.0028   4.7094   1.6466   5.6525   2.5651   20.672   4.1287   21.885   5.7756 -1.212866 7.099545 
1 1 1    4   29   33 o   14.907   3.7653   2.1224   1.0241   0.7772   1.7971   3.9045   2.3808   11.644   4.7923   18.170   5.8088 -6.525994 7.530531 
1 1 1    4   29   34 o   12.633   3.7862   0.5427   1.1228   1.4531   1.6374  -1.4438   3.5727   12.533   4.7494   12.732   5.8979 -0.1994581 7.572419 
1 1 1    4   29   35 o   9.8761   3.2879  -1.6690   1.1396  -0.9185   1.8708  -2.8385   2.9153   9.4047   4.3216   10.347   4.9563 -0.9427299 6.575836 
1 1 1    4   29   36 o   13.431   3.6650   1.4815   1.0438   2.5068   1.5698  -0.5530   3.1150   14.612   4.7214   12.250   5.6069 2.362512 7.329967 
1 1 1    4   29   37 o   32.937   2.6178   12.271   1.1642   15.523   2.2671   8.8381   2.3931   38.098   2.9754   27.776   4.3079 10.32249 5.235548 
1 1 1    4   29   38 o   13.972   4.0522   1.6168   1.3886   3.1979   2.4330  -0.4854   3.2348   15.767   5.8300   12.177   5.6297 3.589663 8.104488 
1 1 1    4   30    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   30    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   30    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   30    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   30    4 o   89.328   1.9920   77.513   1.9945   73.882   2.8355   86.127   6.7246   85.938   1.6497   92.719   3.6263 -6.780701 3.983963 
1 1 1    4   30    5 o  162.831   2.4941  265.375   8.1224  265.375   8.1224  ?   ?   162.831   2.4941  ?   ?       ?      ? 
1 1 1    4   30    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   30    7 o  142.903   1.8858  209.904   3.4791  228.388   5.7692  181.825   8.7644  151.080   1.9093  134.726   3.2527 16.35381 3.771659 
1 1 1    4   30    8 o  131.645   2.0328  179.385   3.2281  192.559   5.0104  155.526   9.0747  138.726   1.8059  124.564   3.6426 14.16148 4.065652 
1 1 1    4   30    9 o   89.342   1.7133   85.615   1.8530  100.497   3.0044   61.664   4.8353  100.227   1.4988   78.457   3.0815 21.77010 3.426665 
1 1 1    4   30   10 o   47.264   1.0957   22.158   0.7124   20.991   1.2349   23.750   1.6835   45.808   1.3480   48.720   1.7277 -2.911686 2.191333 
1 1 1    4   30   11 o  126.407   1.5730  159.877   2.7948  158.828   5.2439  161.074   5.9843  125.971   2.0814  126.843   2.3589 -0.8713913 3.145903 
1 1 1    4   30   12 f   56.263   1.1299   31.698   0.8978   33.872   1.8063   29.550   1.7848   58.183   1.5523   54.343   1.6422 3.840755 2.259729 
1 1 1    4   30   13 o  104.639   1.4109  109.865   2.0797  115.940   4.0489  103.450   4.2762  107.626   1.8810  101.651   2.1034 5.974419 2.821765 
1 1 1    4   30   14 o  141.236   1.7953  199.431   3.5789  216.935   7.5049  183.475   6.8413  147.146   2.5501  135.326   2.5277 11.82065 3.590642 
1 1 1    4   30   15 o   30.048   1.9425   9.0409   1.1674   9.0409   1.1674  ?   ?    30.048   1.9425  ?   ?       ?      ? 
1 1 1    4   30   16 o   56.399   1.2716   31.711   0.9879   30.788   1.7295   32.941   2.3040   55.456   1.5594   57.342   2.0090 -1.885880 2.543175 
1 1 1    4   30   17 o   13.738   2.6971   1.9257   0.5494   1.3763   1.0260   2.5590   1.1827   11.848   3.8160   15.627   3.8127 -3.778979 5.394261 
1 1 1    4   30   18 o  135.295   2.3501  183.672   6.3590  183.672   6.3590  ?   ?   135.295   2.3501  ?   ?       ?      ? 
1 1 1    4   30   19 o   54.055   1.2027   29.153   0.9146   27.138   1.6988   31.503   1.9814   52.044   1.6321   56.065   1.7671 -4.020607 2.405469 
1 1 1    4   30   20 o   87.272   1.2431   76.359   1.5166   76.391   2.7894   76.321   3.3239   87.311   1.5974   87.232   1.9052 0.7871246E-01 2.486238 
1 1 1    4   30   21 o  120.299   1.5117  145.582   2.5590  150.036   4.8937  140.701   5.3637  122.262   2.0013  118.336   2.2663 3.926712 3.023474 
1 1 1    4   30   22 o   72.514   1.3174   52.801   1.3403   53.078   2.5037   52.482   2.8846   72.739   1.7210   72.289   1.9952 0.4491119 2.634886 
1 1 1    4   30   23 o   62.199   1.3232   39.254   1.1318   42.194   2.0490   35.626   2.5283   64.864   1.5795   59.534   2.1234 5.330376 2.646411 
1 1 1    4   30   24 f   30.648   2.0636   9.9280   0.8245   11.815   1.4469   7.4281   1.9169   34.270   2.1111   27.026   3.5465 7.243883 4.127214 
1 1 1    4   30   25 o   44.031   1.6545   18.965   0.9821   16.392   1.6097   22.991   2.5190   40.365   1.9940   47.696   2.6407 -7.330833 3.308970 
1 1 1    4   30   26 o   62.112   1.4322   38.895   1.2526   39.325   2.3869   38.421   2.6358   62.499   1.9096   61.725   2.1351 0.7735710 2.864456 
1 1 1    4   30   27 o   12.944   3.5242   1.1073   0.9470   1.9169   1.6865   0.0707   2.1596   14.064   4.8886   11.824   5.0776 2.239584 7.048455 
1 1 1    4   30   28 o   35.434   1.8845   12.533   0.9094   11.213   1.5268   14.478   2.2487   33.256   2.2955   37.611   2.9894 -4.355236 3.769063 
1 1 1    4   30   29 o   17.816   3.0621   3.4479   0.7702   2.5743   1.4469   4.4421   1.6466   15.407   4.4478   20.225   4.2098 -4.818255 6.124169 
1 1 1    4   30   30 o   21.338   3.0969   5.2076   0.9278   7.6186   1.7695   2.5498   1.9507   27.125   3.2617   15.550   5.2655 11.57490 6.193880 
1 1 1    4   30   31 o   13.209   3.5362   1.5283   0.9108   1.8524   1.8217   1.2042   1.8217   13.844   5.0535   12.574   4.9477 1.269574 7.072324 
1 1 1    4   30   32 o   34.276   2.0876   12.180   0.9995   9.4986   1.8770   15.234   2.1381   30.178   3.1099   38.375   2.7858 -8.196514 4.175178 
1 1 1    4   30   33 o   11.759   3.5968   0.2447   1.0968   0.4762   2.0613  -0.0184   2.3439   11.765   5.0033   11.753   5.1686 0.1174736E-01 7.193547 
1 1 1    4   30   34 o   14.864   3.8585   2.3636   1.0339   2.3685   1.7142   2.3562   2.6051   14.531   4.9359   15.197   5.9319 -0.6659622 7.716921 
1 1 1    4   30   35 o   13.361   3.8224   1.3987   1.0575   1.8954   1.5360   0.3011   3.3946   13.190   4.6574   13.531   6.0624 -0.3417253 7.644862 
1 1 1    4   30   36 o   22.829   3.1428   5.9851   0.9519   5.9075   1.6251   6.0948   2.2979   23.345   3.4805   22.313   5.2339 1.032280 6.285552 
1 1 1    4   30   37 o   47.263   1.9151   23.915   1.2531   27.135   2.3839   20.346   2.6419   50.991   2.3375   43.535   3.0342 7.455975 3.830217 
1 1 1    4   31    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   31    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   31    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   31    3 o  174.701   3.2549  305.704   11.373  305.704   11.373  ?   ?   174.701   3.2549  ?   ?       ?      ? 
1 1 1    4   31    4 o  257.797   2.8874  681.825   9.2840  722.565   14.733  612.415   25.101  268.642   2.7422  246.952   5.0822 21.68904 5.774812 
1 1 1    4   31    5 o  143.403   2.0957  212.409   3.7387  229.570   5.9658  183.601   10.015  151.465   1.9694  135.341   3.6998 16.12474 4.191305 
1 1 1    4   31    6 o   94.278   1.6538   92.142   1.8715   99.164   2.8969   79.325   5.2869   99.562   1.4548   88.994   2.9704 10.56810 3.307504 
1 1 1    4   31    7 o   89.945   1.5972   86.154   1.7553  100.021   2.8508   63.934   4.5681   99.992   1.4255   79.898   2.8587 20.09345 3.194393 
1 1 1    4   31    8 o   11.492   2.9782   0.9968   0.5452   1.1397   0.7649   0.6420   1.8985   10.667   3.2734   12.318   4.9763 -1.651014 5.956413 
1 1 1    4   31    9 o   71.475   1.6395   50.293   1.3374   48.891   1.9323   53.444   4.3438   69.909   1.3820   73.041   2.9736 -3.131958 3.279021 
1 1 1    4   31   10 o   68.878   1.1954   47.509   1.1606   53.204   2.3747   42.065   2.2702   72.920   1.6283   64.836   1.7507 8.084183 2.390876 
1 1 1    4   31   11 o   67.853   1.1650   46.084   1.1057   46.230   2.0398   45.911   2.4146   67.974   1.5004   67.732   1.7825 0.2428665 2.329905 
1 1 1    4   31   12 o   67.746   1.1731   45.637   1.1100   42.824   1.9999   49.146   2.4945   65.419   1.5285   70.074   1.7799 -4.654907 2.346126 
1 1 1    4   31   13 o   63.661   1.2343   40.437   1.0954   39.291   1.9784   41.859   2.4545   62.659   1.5787   64.663   1.8979 -2.004459 2.468685 
1 1 1    4   31   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   31   15 o   85.616   1.3633   73.399   1.6442   72.914   3.1212   73.940   3.4744   85.324   1.8290   85.908   2.0222 -0.5835800 2.726624 
1 1 1    4   31   16 o   28.495   1.6908   8.1949   0.6720   8.7552   1.2595   7.5540   1.4408   29.554   2.1308   27.436   2.6257 2.118767 3.381552 
1 1 1    4   31   17 o   38.735   1.4157   15.047   0.7538   15.090   1.3271   14.991   1.7449   38.811   1.7097   38.658   2.2568 0.1522369 2.831307 
1 1 1    4   31   18 o   85.034   1.3468   72.571   1.6170   75.439   3.1826   69.608   3.2870   86.752   1.8343   83.316   1.9726 3.435524 2.693691 
1 1 1    4   31   19 o   40.210   1.4036   16.228   0.7961   16.432   1.5360   16.008   1.6527   40.478   1.8973   39.942   2.0689 0.5363884 2.807166 
1 1 1    4   31   20 o   69.992   1.2527   49.158   1.2388   51.533   2.4760   46.780   2.4791   71.689   1.7269   68.294   1.8150 3.395210 2.505306 
1 1 1    4   31   21 o  110.407   1.5156  122.267   2.3584  118.109   4.4605  126.932   5.0043  108.439   2.0567  112.374   2.2266 -3.934822 3.031150 
1 1 1    4   31   22 o   60.532   1.2631   36.616   1.0732   34.588   1.9753   39.030   2.3501   58.716   1.6821   62.347   1.8847 -3.630978 2.526123 
1 1 1    4   31   23 o   55.175   1.4000   30.598   1.0878   34.965   2.2518   26.517   2.1043   58.994   1.9085   51.357   2.0487 7.636894 2.799928 
1 1 1    4   31   24 o   11.688   3.1196   0.7863   0.7588  -0.3195   1.5237   1.8831   1.5114   9.5197   4.1769   13.857   4.6348 -4.337653 6.239259 
1 1 1    4   31   25 o   94.510   1.4391   89.710   1.9149   85.306   3.5850   94.759   4.1103   92.057   1.9472   96.964   2.1195 -4.907318 2.878167 
1 1 1    4   31   26 o   22.960   2.4709   5.3267   0.7805   4.8445   1.3425   5.9965   1.8647   21.799   3.0791   24.121   3.8653 -2.321560 4.941864 
1 1 1    4   31   27 o   34.198   2.4031   12.324   1.1019   14.042   1.9661   10.135   2.5068   37.161   2.6453   31.235   4.0127 5.925873 4.806193 
1 1 1    4   31   28 o   13.659   3.2516   1.5809   0.7795   0.2980   1.3394   3.3669   1.8647   9.8282   4.0984   17.490   5.0493 -7.661942 6.503292 
1 1 1    4   31   29 o   33.256   1.8391   11.285   0.8619   12.792   1.7940   9.8918   1.6589   35.408   2.5334   31.103   2.6667 4.304609 3.678240 
1 1 1    4   31   30 o   16.137   3.2092   2.8153   0.8485   4.3346   1.5790   1.0506   1.8340   19.908   4.1060   12.366   4.9331 7.541591 6.418325 
1 1 1    4   31   31 o   47.645   1.8062   23.333   1.2164   23.814   2.4115   22.843   2.4545   48.166   2.5034   47.124   2.6043 1.041954 3.612385 
1 1 1    4   31   32 o   17.732   3.7687   3.6033   1.1228   5.1241   1.9968   1.6497   2.5651   21.128   4.8289   14.337   5.7875 6.791133 7.537441 
1 1 1    4   31   33 o   25.323   3.4965   7.3781   1.1970   7.0564   2.2057   7.7599   2.6173   24.931   4.5961   25.715   5.2706 -0.7844868 6.993088 
1 1 1    4   31   34 o   13.876   3.5184   1.8616   0.9592   0.3840   2.0736   3.1334   1.7848   11.467   4.9507   16.285   5.0007 -4.818516 7.036834 
1 1 1    4   31   35 o   14.436   3.1205   2.1745   0.7929   0.3994   1.4776   4.2301   1.7111   10.004   4.2447   18.867   4.5752 -8.863114 6.241003 
1 1 1    4   31   36 o   54.908   1.7508   31.518   1.3539   30.235   2.5467   32.975   2.8907   53.826   2.3657   55.990   2.5815 -2.163700 3.501514 
1 1 1    4   31   37 o   19.685   3.7521   4.9723   1.0592   5.0411   1.8616   4.8814   2.4576   20.350   4.6704   19.019   5.8737 1.331121 7.504178 
1 1 1    4   32    0 o   86.742   1.6875   77.264   1.6398   80.456   2.3962   70.346   5.1947   89.683   1.3359   83.801   3.0994 5.881561 3.375081 
1 1 1    4   32    1 o   18.353   2.7606   4.0914   0.5359   4.9981   0.7342   1.6404   1.9845   22.351   1.6424   14.355   5.2712 7.996408 5.521110 
1 1 1    4   32    2 o  116.475   1.6961  134.169   2.3671  130.885   3.5359  140.817   7.1608  114.381   1.5457  118.569   3.0197 -4.188622 3.392276 
1 1 1    4   32    3 o  186.404   2.3507  353.392   5.2887  364.760   8.0916  331.942   15.268  190.908   2.1192  181.900   4.1968 9.008591 4.701496 
1 1 1    4   32    4 o   65.268   1.5412   43.553   1.1246   45.035   1.6374   40.302   3.5912   67.099   1.2201   63.436   2.8305 3.663017 3.082306 
1 1 1    4   32    5 o  131.917   1.9245  181.598   3.1392  201.062   5.0350  149.367   8.3374  141.754   1.7760  122.081   3.4147 19.67337 3.848936 
1 1 1    4   32    6 o   78.715   1.5231   63.737   1.3774   66.844   2.0490   57.366   4.2025   81.745   1.2533   75.684   2.7763 6.061386 3.046112 
1 1 1    4   32    7 o  110.510   1.7965  124.407   2.3327  128.526   3.5021  116.189   6.9857  113.342   1.5449  107.677   3.2438 5.665016 3.592932 
1 1 1    4   32    8 o   86.368   1.7023   75.125   1.6562   75.835   2.4023   73.547   5.3330   87.066   1.3796   85.670   3.1125 1.395302 3.404547 
1 1 1    4   32    9 o   96.081   1.6903   96.724   2.0414  109.636   3.3577   76.699   5.2070  104.676   1.6039   87.487   2.9759 17.18902 3.380578 
1 1 1    4   32   10 o  119.829   1.9246  147.141   2.9084  156.371   4.6664  131.872   7.7199  124.992   1.8667  114.667   3.3662 10.32486 3.849158 
1 1 1    4   32   11 o   19.695   2.5474   4.3169   0.6450   5.8583   1.1520   2.3562   1.4653   24.184   2.3817   15.206   4.5037 8.978178 5.094704 
1 1 1    4   32   12 o  111.731   1.6150  124.678   2.5391  118.825   4.7401  131.429   5.4682  108.924   2.1759  114.537   2.3871 -5.613724 3.229937 
1 1 1    4   32   13 o   67.537   2.1128   45.693   2.8539   45.693   2.8539  ?   ?    67.537   2.1128  ?   ?       ?      ? 
1 1 1    4   32   14 o  119.486   1.6797  143.259   2.8345  147.391   5.5665  138.971   5.7754  121.254   2.2954  117.719   2.4530 3.535271 3.359478 
1 1 1    4   32   15 o   67.592   1.2852   46.022   1.2163   54.384   2.4668   37.890   2.3992   73.691   1.6738   61.494   1.9508 12.19757 2.570422 
1 1 1    4   32   16 o   42.329   1.2336   17.974   0.7138   18.103   1.2442   17.799   1.6742   42.520   1.4630   42.138   1.9866 0.3821945 2.467222 
1 1 1    4   32   17 o   23.104   2.1984   5.8965   0.6056   7.3451   1.0322   3.8400   1.4653   27.067   1.9067   19.141   3.9618 7.926056 4.396726 
1 1 1    4   32   18 o   27.727   1.9361   7.9845   0.6682   8.6630   1.0691   6.8536   1.7818   29.395   1.8185   26.059   3.4187 3.335327 3.872211 
1 1 1    4   32   19 o   28.014   1.7954   7.8845   0.7094   7.6831   1.3517   8.1070   1.4930   27.644   2.4448   28.385   2.6299 -0.7405033 3.590750 
1 1 1    4   32   20 o   26.651   2.1569   7.2941   0.7924   8.5801   1.5145   5.8829   1.6620   29.192   2.5940   24.109   3.4467 5.082724 4.313802 
1 1 1    4   32   21 o   43.643   1.4856   19.115   0.8665   18.997   1.4500   19.289   2.1535   43.517   1.6660   43.769   2.4601 -0.2515450 2.971106 
1 1 1    4   32   22 o   70.255   1.4156   49.769   1.3813   51.204   2.5160   48.021   3.0628   71.421   1.7614   69.089   2.2165 2.331757 2.831160 
1 1 1    4   32   23 o   24.587   3.0429   7.2445   0.9355   10.684   1.6558   2.7771   2.1504   32.537   2.5445   16.637   5.5284 15.89977 6.085877 
1 1 1    4   32   24 o   12.759   2.9964   1.4089   0.6584   0.4485   1.1612   2.6665   1.5206   9.6579   3.8959   15.860   4.5536 -6.201921 5.992808 
1 1 1    4   32   25 o   36.249   1.9095   13.294   0.9284   13.154   1.5606   13.498   2.2917   36.106   2.1611   36.392   3.1486 -0.2865105 3.818912 
1 1 1    4   32   26 f   24.013   2.2577   5.9943   0.7455   6.7953   1.3885   5.0657   1.6097   25.853   2.6854   22.173   3.6300 3.680927 4.515349 
1 1 1    4   32   27 o   37.190   1.9626   14.207   0.9804   14.598   1.6742   13.655   2.3654   37.953   2.2057   36.426   3.2469 1.527130 3.925194 
1 1 1    4   32   28 o   19.418   3.3907   4.1976   0.9241   4.5527   1.6957   3.7724   2.0306   20.439   4.2855   18.397   5.2556 2.042578 6.781353 
1 1 1    4   32   29 o   54.401   1.5475   30.064   1.1889   32.582   2.4392   27.669   2.3194   56.636   2.1534   52.165   2.2231 4.470238 3.095022 
1 1 1    4   32   30 o   20.587   3.6015   4.8780   1.0644   5.7938   1.7940   3.5420   2.6173   23.402   3.8332   17.772   6.0984 5.629171 7.203035 
1 1 1    4   32   31 o   28.026   2.7410   9.1718   0.9175   12.147   1.6343   5.3637   2.0920   34.417   2.3743   21.635   4.9412 12.78121 5.482025 
1 1 1    4   32   32 o   19.356   3.8750   4.2716   1.0847   3.0659   1.8401   6.0027   2.6419   16.375   5.0876   22.336   5.8462 -5.960379 7.749951 
1 1 1    4   32   33 o   34.605   2.6693   13.103   1.2807   15.222   2.4883   10.856   2.6388   37.840   3.2879   31.370   4.2060 6.469923 5.338602 
1 1 1    4   32   34 o   21.196   3.3813   5.5969   1.0306   7.4342   1.7879   3.0966   2.4330   26.275   3.4023   16.118   5.8445 10.15731 6.762649 
1 1 1    4   32   35 o   12.495   3.6030  -0.2894   1.2423   2.5098   1.8493  -6.0180   3.7847   14.707   5.1185   10.283   5.0721 4.423847 7.205925 
1 1 1    4   32   36 o   13.023   3.7751   1.5158   1.0907   1.5053   1.9077   1.5299   2.5467   12.614   5.0315   13.432   5.6294 -0.8185406 7.550188 
1 1 1    4   33    0 o  165.468   2.2648  280.698   4.5616  295.379   7.0748  254.051   12.841  171.796   2.0591  159.141   4.0345 12.65500 4.529534 
1 1 1    4   33    1 o   57.154   1.5353   33.555   0.9808   34.953   1.4316   30.511   3.1150   59.113   1.2109   55.194   2.8218 3.918434 3.070670 
1 1 1    4   33    2 f  185.112   2.2452  349.210   5.1788  364.357   8.1623  322.916   14.168  190.797   2.1390  179.427   3.9481 11.36981 4.490344 
1 1 1    4   33    3 f  161.131   2.0288  262.807   4.1760  270.941   6.7062  249.382   11.068  164.536   2.0379  157.727   3.5087 6.808624 4.057615 
1 1 1    4   33    4 o   9.7287   3.0037  -0.1867   0.6823  -0.3594   1.0414   0.1413   1.9784   7.7142   3.4134   11.743   4.9434 -4.029046 6.007347 
1 1 1    4   33    5 o  120.375   1.8993  144.463   2.9528  142.452   4.7247  147.815   7.8735  119.304   1.9801  121.446   3.2416 -2.141464 3.798525 
1 1 1    4   33    6 o   76.937   1.4783   60.626   1.3379   63.335   2.0183   55.299   3.9690   79.569   1.2683   74.304   2.6708 5.264816 2.956615 
1 1 1    4   33    7 o   90.652   1.6831   78.872   1.6806   73.977   2.3562   91.051   5.8614   85.991   1.3700   95.313   3.0748 -9.322708 3.366214 
1 1 1    4   33    8 o   80.268   1.6517   66.009   1.5201   68.656   2.2518   60.509   4.6787   82.839   1.3591   77.697   3.0108 5.142487 3.303391 
1 1 1    4   33    9 o   16.662   3.2738   2.7670   0.6893   2.8969   0.9677   2.4453   2.3962   16.743   2.9982   16.580   5.8209 0.1628494 6.547670 
1 1 1    4   33   10 o   22.633   3.1008   5.0738   0.7540   4.8169   1.0537   5.7201   2.6511   21.928   2.4026   23.338   5.7173 -1.409538 6.201601 
1 1 1    4   33   11 o  154.329   2.6753  238.780   8.2575  238.780   8.2575  ?   ?   154.329   2.6753  ?   ?       ?      ? 
1 1 1    4   33   12 o  103.972   1.4155  108.283   2.0810  107.882   4.1134  108.693   4.2117  103.779   1.9818  104.165   2.0217 -0.3857727 2.831025 
1 1 1    4   33   13 o   68.883   1.2473   47.531   1.2141   50.307   2.4545   44.814   2.4023   70.875   1.7316   66.891   1.7957 3.984734 2.494567 
1 1 1    4   33   14 o   19.904   2.3143   4.4411   0.5683   5.9259   1.0045   2.5068   1.3087   24.315   2.0657   15.493   4.1421 8.822412 4.628645 
1 1 1    4   33   15 o   49.167   1.2375   23.983   0.8469   21.974   1.5022   26.579   1.9415   46.838   1.6036   51.496   1.8851 -4.658344 2.474907 
1 1 1    4   33   16 f  106.570   1.4507  114.089   2.1817  121.064   4.3223  106.979   4.4052  109.877   1.9669  103.263   2.1330 6.614479 2.901454 
1 1 1    4   33   17 o   56.680   1.3763   32.522   1.0882   36.566   2.0951   28.152   2.2641   60.398   1.7344   52.962   2.1374 7.435444 2.752602 
1 1 1    4   33   18 o   79.982   1.3757   64.066   1.5317   63.010   2.7648   65.378   3.4345   79.271   1.7439   80.693   2.1281 -1.422455 2.751378 
1 1 1    4   33   19 o   30.387   1.9793   9.1917   0.8233   8.5494   1.4070   10.098   1.9845   29.154   2.4130   31.620   3.1380 -2.466423 3.958517 
1 1 1    4   33   20 o   18.937   2.6829   3.7479   0.7040   2.7771   1.3824   4.7555   1.4346   16.202   4.2235   21.673   3.3098 -5.470942 5.365872 
1 1 1    4   33   21 o   56.470   1.2403   31.782   0.9714   30.099   1.7172   33.973   2.2364   54.783   1.5673   58.158   1.9227 -3.375626 2.480583 
1 1 1    4   33   22 o   56.650   1.4526   32.085   1.1529   29.854   2.0982   34.806   2.5590   54.497   1.9250   58.802   2.1759 -4.304497 2.905236 
1 1 1    4   33   23 o   24.391   2.2983   6.0726   0.7879   6.7615   1.5636   5.3729   1.5882   25.817   3.0283   22.965   3.4580 2.852648 4.596507 
1 1 1    4   33   24 o   64.073   1.3294   41.327   1.2030   44.513   2.4515   38.256   2.3624   66.507   1.8430   61.639   1.9163 4.867531 2.658723 
1 1 1    4   33   25 o   35.032   1.9786   12.057   0.9419   9.8673   1.5544   15.425   2.3900   31.197   2.4913   38.867   3.0746 -7.669785 3.957222 
1 1 1    4   33   26 o   58.056   1.5067   34.075   1.2361   35.528   2.5498   32.708   2.3992   59.250   2.1517   56.863   2.1097 2.387108 3.013385 
1 1 1    4   33   27 o   31.619   2.0729   10.190   0.8723   9.9778   1.4469   10.512   2.1965   31.350   2.3077   31.887   3.4441 -0.5369282 4.145768 
1 1 1    4   33   28 o   66.425   1.5160   44.761   1.4197   44.261   2.7064   45.312   2.9860   66.078   2.0479   66.772   2.2360 -0.6930923 3.032062 
1 1 1    4   33   29 o   19.005   3.5611   3.9402   0.9794   2.4392   1.7019   5.9750   2.3071   15.050   4.9182   22.961   5.1513 -7.910848 7.122152 
1 1 1    4   33   30 o   28.751   2.8485   8.8082   1.1009   8.6538   1.8616   9.0317   2.6941   28.777   3.2346   28.725   4.6896 0.5220413E-01 5.696910 
1 1 1    4   33   31 o   20.199   3.3377   4.7682   0.9539   5.8368   1.6435   3.2901   2.2733   23.478   3.5002   16.920   5.6842 6.557909 6.675404 
1 1 1    4   33   32 o   14.716   3.7550   2.3086   1.0047   1.8647   1.9384   2.7863   2.0859   13.743   5.1794   15.689   5.4383 -1.945720 7.510058 
1 1 1    4   33   33 o   32.089   2.4771   11.257   1.0676   15.855   2.2364   7.0564   2.0429   38.845   2.8786   25.333   4.0320 13.51155 4.954148 
1 1 1    4   33   34 o   10.058   3.2861  -0.6582   0.9791  -0.8202   1.5452  -0.3779   2.6726   8.4901   3.9121   11.625   5.2810 -3.135089 6.572206 
1 1 1    4   33   35 o   19.304   3.5161   4.5409   0.9642   3.5574   1.7480   5.7508   2.1504   17.019   4.8807   21.590   5.0626 -4.570446 7.032157 
1 1 1    4   33   36 o   38.649   2.5944   16.734   1.3886   17.928   2.5774   15.338   3.0106   40.654   3.1699   36.644   4.1079 4.010391 5.188718 
1 1 1    4   34    0 o  106.761   1.6565  113.847   2.1311  113.283   3.2164  114.954   6.3160  106.408   1.5113  107.115   2.9482 -0.7070389 3.313053 
1 1 1    4   34    1 o  149.319   2.1013  229.397   3.7787  242.654   5.8245  204.911   10.758  155.714   1.8703  142.924   3.7636 12.78934 4.202670 
1 1 1    4   34    2 o  282.636   3.1988  811.010   11.321  833.313   17.827  772.199   31.021  288.362   3.0910  276.909   5.6013 11.45273 6.397588 
1 1 1    4   34    3 o  151.704   1.9083  235.105   3.7102  249.369   6.0426  212.413   9.6123  157.847   1.9141  145.560   3.3018 12.28712 3.816504 
1 1 1    4   34    4 o   57.889   1.3983   35.084   0.9664   38.498   1.5022   28.926   2.7095   62.036   1.2108   53.742   2.5209 8.294376 2.796544 
1 1 1    4   34    5 o  177.704   2.2659  318.303   4.9560  322.286   7.6493  310.972   14.076  179.420   2.1317  175.987   3.9991 3.432648 4.531775 
1 1 1    4   34    6 o   96.403   1.7226   95.168   1.9879   99.597   3.0382   86.784   5.7508   99.767   1.5226   93.039   3.0905 6.728683 3.445262 
1 1 1    4   34    7 o   88.940   1.6673   81.229   1.7684   85.432   2.7003   73.252   5.1241   92.401   1.4612   85.478   2.9973 6.923584 3.334509 
1 1 1    4   34    8 o   84.132   1.6639   74.423   1.6676   82.225   2.5958   60.408   4.6633   90.650   1.4318   77.615   3.0041 13.03439 3.327871 
1 1 1    4   34    9 o   61.793   2.1363   37.046   1.3725   35.503   1.8801   41.217   5.0842   59.559   1.5783   64.027   3.9703 -4.467876 4.272549 
1 1 1    4   34   10 o  144.784   3.1381  210.463   9.0870  210.463   9.0870  ?   ?   144.784   3.1381  ?   ?       ?      ? 
1 1 1    4   34   11 o   78.703   1.6332   63.121   1.5777   65.553   2.4515   58.727   4.4267   80.922   1.5147   76.485   2.8939 4.437164 3.266328 
1 1 1    4   34   12 o   58.493   1.6358   34.105   1.0860   33.774   1.5729   34.846   3.5082   58.088   1.3539   58.897   2.9783 -0.8093681 3.271537 
1 1 1    4   34   13 o   49.683   1.2512   24.682   0.8352   24.481   1.4070   24.975   2.0552   49.450   1.4226   49.916   2.0586 -0.4658737 2.502373 
1 1 1    4   34   14 o   62.954   1.3115   39.259   1.1300   36.692   1.9323   42.876   2.7218   60.522   1.5963   65.385   2.0814 -4.862610 2.623049 
1 1 1    4   34   15 o   78.493   1.3300   61.334   1.3958   59.548   2.3194   64.033   3.5051   77.104   1.5040   79.881   2.1940 -2.777451 2.660009 
1 1 1    4   34   16 o   77.062   1.2708   59.767   1.3775   65.529   2.7156   53.837   2.7955   80.858   1.6793   73.266   1.9078 7.591904 2.541579 
1 1 1    4   34   17 o   70.007   1.2624   49.072   1.2175   48.559   2.1443   49.745   2.8170   69.610   1.5402   70.403   2.0006 -0.7931671 2.524826 
1 1 1    4   34   18 o   87.710   1.3922   76.769   1.6555   74.508   2.8109   80.007   4.0274   86.203   1.6304   89.218   2.2571 -3.015198 2.784321 
1 1 1    4   34   19 o   39.568   1.4334   15.731   0.8017   16.398   1.6159   15.074   1.5913   40.403   1.9997   38.733   2.0542 1.670277 2.866768 
1 1 1    4   34   20 o   58.402   1.4360   34.807   1.1506   38.741   2.1074   30.075   2.5344   62.137   1.6958   54.668   2.3180 7.469341 2.872066 
1 1 1    4   34   21 o   45.204   1.4433   20.293   0.8772   19.175   1.4592   21.977   2.1995   43.706   1.6693   46.701   2.3549 -2.995609 2.886570 
1 1 1    4   34   22 o   12.835   3.2960   1.4224   0.7596   1.3548   1.3363   1.5114   1.7603   12.248   4.3422   13.422   4.9597 -1.173753 6.591943 
1 1 1    4   34   23 o   55.487   1.4028   30.794   1.0936   35.945   2.3869   26.438   2.0183   59.737   1.9979   51.236   1.9696 8.500828 2.805501 
1 1 1    4   34   24 o   46.035   1.7184   21.266   1.0669   20.386   1.7910   22.564   2.6388   44.961   1.9917   47.110   2.8007 -2.148540 3.436713 
1 1 1    4   34   25 o   27.491   2.4708   7.4000   0.8812   6.2208   1.3670   9.5386   2.4791   24.711   2.7660   30.270   4.0950 -5.558546 4.941647 
1 1 1    4   34   26 o   55.750   1.4651   31.455   1.1392   31.448   2.0797   31.463   2.5190   55.807   1.8634   55.693   2.2615 0.1137085 2.930300 
1 1 1    4   34   27 f   12.885   3.3061   1.0347   0.7484  -0.2120   1.1428   3.4007   2.1688   8.2257   3.6132   17.544   5.5377 -9.318755 6.612175 
1 1 1    4   34   28 o   15.174   3.2832   2.4742   0.8036   3.2778   1.5176   1.5698   1.7080   17.206   4.3939   13.142   4.8797 4.064053 6.566449 
1 1 1    4   34   29 o   32.854   2.5771   11.127   1.1705   9.1330   2.0122   13.901   2.7986   29.523   3.4078   36.186   3.8670 -6.662830 5.154277 
1 1 1    4   34   30 o   19.298   3.6400   4.3126   0.9803   4.3991   1.6097   4.1779   2.5068   19.857   4.1843   18.738   5.9575 1.118650 7.280093 
1 1 1    4   34   31 o   29.803   2.3092   9.4200   0.9598   10.939   1.8954   7.8612   1.9446   32.405   2.9246   27.202   3.5743 5.202734 4.618333 
1 1 1    4   34   32 o   10.736   3.3534  -0.0988   0.9947  -0.5560   1.8647   0.4239   2.1320   9.8072   4.4387   11.665   5.0279 -1.857882 6.706867 
1 1 1    4   34   33 o   18.392   3.9412   4.2342   1.1095   4.0120   2.0920   4.4851   2.3624   17.994   5.3919   18.791   5.7498 -0.7966461 7.882405 
1 1 1    4   34   34 o   16.542   3.8041   3.1664   1.0267   1.7265   1.7633   5.1732   2.4576   13.001   4.9281   20.082   5.7964 -7.081180 7.608209 
1 1 1    4   34   35 o   29.704   2.6622   9.6075   1.0758   8.4326   1.8033   11.345   2.6665   27.900   3.2316   31.507   4.2316 -3.607054 5.324424 
1 1 1    4   35    0 o  126.980   1.9350  166.861   2.9321  178.228   4.5066  145.693   8.3927  133.452   1.6885  120.509   3.4822 12.94254 3.869964 
1 1 1    4   35    1 o  125.756   1.8348  160.887   2.8822  167.283   4.5466  149.812   7.8735  129.284   1.7584  122.228   3.2208 7.056358 3.669558 
1 1 1    4   35    2 o   82.506   1.5628   71.088   1.4735   76.407   2.2057   60.383   4.4390   87.392   1.2620   77.620   2.8595 9.771904 3.125552 
1 1 1    4   35    3 o   26.928   2.4441   8.2314   0.6582   9.5017   0.9677   5.5296   2.0582   30.814   1.5702   23.042   4.6292 7.772263 4.888267 
1 1 1    4   35    4 o  120.381   1.8025  148.587   2.7390  158.245   4.4022  132.683   7.2499  125.740   1.7505  115.023   3.1515 10.71684 3.605040 
1 1 1    4   35    5 o   58.445   1.6520   34.660   1.1050   35.432   1.6251   33.018   3.4529   59.508   1.3654   57.383   3.0087 2.125744 3.304026 
1 1 1    4   35    6 o   46.633   2.1657   20.220   1.0759   18.199   1.4684   25.762   4.0243   42.639   1.7219   50.627   3.9745 -7.987473 4.331466 
1 1 1    4   35    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   35    8 o   58.715   1.9620   34.529   2.3040   34.529   2.3040  ?   ?    58.715   1.9620  ?   ?       ?      ? 
1 1 1    4   35    9 o   42.453   1.9341   19.999   0.9305   23.965   1.4592   13.019   2.5682   48.929   1.4911   35.977   3.5692 12.95199 3.868206 
1 1 1    4   35   10 o   43.587   1.8642   19.975   0.9342   21.698   1.4100   16.595   2.7679   46.554   1.5144   40.619   3.4071 5.934528 3.728489 
1 1 1    4   35   11 o   57.658   1.8397   33.373   1.1818   33.386   1.6988   33.343   3.8830   57.747   1.4709   57.568   3.3725 0.1792641 3.679330 
1 1 1    4   35   12 o   9.7381   3.0685  -0.2938   0.6963   0.0584   0.9830  -1.1489   2.3869   8.2423   3.4779   11.234   5.0565 -2.991794 6.137038 
1 1 1    4   35   13 o   40.357   1.9143   15.472   0.8214   14.319   1.1274   18.567   3.0259   37.811   1.4909   42.903   3.5264 -5.092934 3.828632 
1 1 1    4   35   14 o   36.281   1.4089   13.347   0.6831   13.987   1.1643   12.439   1.6527   37.365   1.5580   35.197   2.3479 2.168766 2.817749 
1 1 1    4   35   15 o   58.091   1.2431   34.020   1.0092   36.259   1.9016   31.488   2.1504   60.153   1.5806   56.028   1.9190 4.124428 2.486165 
1 1 1    4   35   16 o   21.812   2.3939   4.7480   0.7072   3.5942   1.2196   6.3406   1.6835   18.573   3.4107   25.052   3.3600 -6.479042 4.787754 
1 1 1    4   35   17 o   62.663   1.2585   39.746   1.1009   44.900   2.1320   34.244   2.2764   66.921   1.5929   58.405   1.9488 8.516174 2.516940 
1 1 1    4   35   18 o   25.964   1.9517   6.6760   0.6895   4.2240   1.2012   9.9809   1.6189   20.452   2.9364   31.475   2.5718 -11.02214 3.903458 
1 1 1    4   35   19 o   18.068   2.9425   3.4343   0.9154   6.2423   1.5299  -0.7496   2.2794   24.846   3.0786   11.289   5.0156 13.55724 5.885047 
1 1 1    4   35   20 o   15.579   3.1171   2.5590   0.7180   2.4177   1.4868   2.6911   1.3885   15.227   4.5421   15.930   4.2701 -0.7026196 6.234165 
1 1 1    4   35   21 o   61.830   1.4112   37.969   1.1801   35.690   1.9784   41.337   2.9245   59.618   1.6592   64.042   2.2833 -4.424473 2.822480 
1 1 1    4   35   22 o   53.170   1.4859   28.536   1.0709   28.748   1.8401   28.241   2.5620   53.476   1.7205   52.865   2.4232 0.6102638 2.971874 
1 1 1    4   35   23 o   52.140   1.6004   27.372   1.1709   26.121   2.1565   28.858   2.5620   50.875   2.1195   53.406   2.3987 -2.530693 3.200882 
1 1 1    4   35   24 o   44.019   1.8833   19.825   1.0715   20.232   1.7388   19.172   2.7924   44.781   1.9414   43.256   3.2278 1.524693 3.766654 
1 1 1    4   35   25 o   14.286   3.5520   1.9507   0.8473   1.6189   1.3855   2.4730   2.1811   12.848   4.4342   15.725   5.5502 -2.877651 7.104030 
1 1 1    4   35   26 o   37.709   1.9150   14.840   0.9874   17.461   1.8555   11.858   2.1105   41.474   2.2369   33.943   3.1088 7.531033 3.829947 
1 1 1    4   35   27 o   31.598   2.3595   10.192   0.9999   9.4556   1.6527   11.320   2.5313   30.370   2.7210   32.826   3.8556 -2.456194 4.719084 
1 1 1    4   35   28 o   62.964   1.4944   40.043   1.3204   44.793   2.9184   36.117   2.4115   66.304   2.2008   59.624   2.0223 6.680000 2.988786 
1 1 1    4   35   29 o   18.217   3.8989   3.7063   1.0966   2.3132   1.9139   5.5757   2.5682   14.790   5.2012   21.645   5.8098 -6.854340 7.797820 
1 1 1    4   35   30 o   12.253   3.5204   0.4748   1.0551   1.9968   1.8186  -1.6282   2.5129   13.987   5.0548   10.520   4.9012 3.466495 7.040809 
1 1 1    4   35   31 o   11.767   3.4167   0.8782   0.9109   1.0752   1.7019   0.6513   1.9599   11.861   4.7446   11.674   4.9176 0.1865273 6.833323 
1 1 1    4   35   32 o   10.580   3.4473  -1.2284   1.1482   0.2365   1.6865  -4.3530   3.5973   10.358   4.4683   10.802   5.2507 -0.4438343 6.894660 
1 1 1    4   35   33 o   34.935   2.7077   13.197   1.3065   11.274   2.2487   15.864   3.1181   32.234   3.4881   37.636   4.1424 -5.401691 5.415354 
1 1 1    4   35   34 o   15.372   4.1915   2.4123   1.3696   3.5604   2.0367   0.0553   4.1810   16.781   5.3735   13.963   6.4342 2.818742 8.382954 
1 1 1    4   35   35 o   15.472   4.0516   2.8125   1.1244   1.5360   1.8340   4.8353   2.9061   12.485   4.9480   18.459   6.4171 -5.973900 8.103185 
1 1 1    4   36    0 o   63.470   1.9405   38.281   1.1862   36.185   1.5667   44.817   4.8845   60.138   1.3026   66.802   3.6559 -6.664589 3.881055 
1 1 1    4   36    1 o  102.075   1.8542  106.694   2.2070  110.997   3.3055   98.046   6.6417  105.313   1.5694   98.836   3.3599 6.476624 3.708365 
1 1 1    4   36    2 o  184.241   2.4873  348.471   5.6912  368.099   8.9887  314.594   15.514  191.683   2.3447  176.799   4.3874 14.88388 4.974577 
1 1 1    4   36    3 o   22.181   2.4791   4.9306   1.0998   4.9306   1.0998  ?   ?    22.181   2.4791  ?   ?       ?      ? 
1 1 1    4   36    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   36    5 o   42.950   2.2352   18.484   1.9200   18.484   1.9200  ?   ?    42.950   2.2352  ?   ?       ?      ? 
1 1 1    4   36    6 f   77.601   1.5189   61.154   1.4383   63.013   2.2180   57.726   4.0919   79.346   1.3977   75.856   2.6972 3.490639 3.037782 
1 1 1    4   36    7 o  112.416   1.7119  127.974   2.4382  131.475   3.8799  122.053   6.5618  114.585   1.6930  110.246   2.9760 4.338371 3.423850 
1 1 1    4   36    8 o   39.117   1.7739   16.020   0.7725   17.133   1.1366   13.661   2.4115   41.372   1.3737   36.862   3.2710 4.509850 3.547749 
1 1 1    4   36    9 o   13.197   3.4419   1.2594   0.6581   1.5053   0.8540   0.4332   2.8692   12.068   3.3959   14.327   5.9880 -2.258497 6.883887 
1 1 1    4   36   10 o   85.605   1.6825   74.863   1.7684   78.056   2.7525   69.126   4.9459   88.286   1.5589   82.924   2.9822 5.361748 3.365035 
1 1 1    4   36   11 o   23.984   3.1487   5.1592   0.7337   4.3192   0.9615   7.8643   3.0966   20.745   2.3175   27.222   5.8556 -6.476824 6.297486 
1 1 1    4   36   12 o   53.039   1.8336   30.191   1.0584   33.276   1.5575   23.651   3.3024   57.647   1.3509   48.431   3.4094 9.216660 3.667272 
1 1 1    4   36   13 o   15.617   3.2726   2.4077   0.7158   2.9706   0.9892   0.9339   2.5897   16.920   3.0331   14.315   5.8001 2.604820 6.545287 
1 1 1    4   36   14 o   16.745   3.6921   2.5216   0.8217   1.7388   1.1766   4.3346   2.7249   13.112   4.0671   20.379   6.1631 -7.267387 7.384134 
1 1 1    4   36   15 o   12.037   3.1715   0.9411   0.7501   1.6957   1.1981  -0.3226   2.0060   13.004   4.1170   11.070   4.8253 1.934121 6.342971 
1 1 1    4   36   16 o   44.299   1.3774   19.998   0.8447   23.639   1.6374   16.119   1.7449   48.548   1.6863   40.049   2.1784 8.498863 2.754886 
1 1 1    4   36   17 o   62.270   1.3485   38.933   1.1410   38.919   1.9630   38.953   2.7249   62.297   1.5755   62.243   2.1889 0.5457306E-01 2.696955 
1 1 1    4   36   18 o   63.891   1.3204   40.988   1.1714   40.974   2.1105   41.005   2.6327   63.908   1.6512   63.875   2.0608 0.3340530E-01 2.640723 
1 1 1    4   36   19 o   9.8602   3.1506  -1.0712   0.9325  -0.1044   1.5145  -2.6204   2.4269   9.8210   4.2355   9.8994   4.6655 -0.7833481E-01 6.301260 
1 1 1    4   36   20 o   35.022   1.8737   12.427   0.9052   12.660   1.6159   12.131   2.0582   35.442   2.2796   34.601   2.9743 0.8415337 3.747357 
1 1 1    4   36   21 o   17.972   2.9072   3.3995   0.7162   2.7587   1.2749   4.2209   1.6343   16.073   3.9814   19.871   4.2375 -3.798428 5.814468 
1 1 1    4   36   22 o   27.622   2.2351   7.4352   0.8356   4.9490   1.3793   11.256   2.1197   22.031   3.1304   33.212   3.1911 -11.18138 4.470210 
1 1 1    4   36   23 o   40.946   1.9400   16.792   1.1010   14.773   1.9169   19.516   2.5866   38.157   2.5119   43.734   2.9572 -5.577694 3.880034 
1 1 1    4   36   24 f   14.100   3.3766   1.8217   0.8739   2.9000   1.5237   0.3717   2.0490   16.312   4.5184   11.888   5.0189 4.424080 6.753197 
1 1 1    4   36   25 o   34.260   2.2481   12.621   1.0005   15.031   1.7541   9.4218   2.3286   38.479   2.2793   30.041   3.8756 8.437174 4.496182 
1 1 1    4   36   26 o   36.358   1.8955   13.412   0.9667   11.591   1.7603   15.630   2.1443   33.666   2.6143   39.051   2.7455 -5.384613 3.791055 
1 1 1    4   36   27 o   17.866   3.2280   3.5191   0.9668   5.5511   1.4100  -0.9124   3.0751   23.165   3.0435   12.568   5.6936 10.59634 6.455978 
1 1 1    4   36   28 o   49.739   1.8459   25.632   1.2409   26.521   2.1473   24.416   2.9399   51.015   2.1046   48.464   3.0331 2.550877 3.691746 
1 1 1    4   36   29 o   43.669   2.0275   19.965   1.2379   22.429   2.4115   17.366   2.5436   46.613   2.5868   40.726   3.1228 5.886909 4.055049 
1 1 1    4   36   30 o   36.098   1.9151   13.503   0.9757   12.346   1.8678   14.767   2.0429   34.483   2.7083   37.712   2.7085 -3.229168 3.830240 
1 1 1    4   36   31 o   31.184   2.6544   10.503   1.1384   10.202   1.9968   10.903   2.6481   30.987   3.2220   31.380   4.2193 -0.3930569 5.308846 
1 1 1    4   36   32 o   15.842   3.9418   2.9657   1.0518   2.3531   1.7449   3.8953   2.6481   14.280   4.9716   17.403   6.1183 -3.122427 7.883551 
1 1 1    4   36   33 o   32.023   2.8286   11.348   1.2683   9.9656   2.2886   13.065   2.8447   30.011   3.8130   34.035   4.1790 -4.023849 5.657137 
1 1 1    4   36   34 o   21.869   3.4048   5.8174   1.0177   5.8399   1.8739   5.7907   2.2272   22.276   4.3618   21.463   5.2293 0.8125172 6.809567 
1 1 1    4   37    0 o  164.799   2.2262  278.678   4.6017  294.780   7.3359  251.578   12.346  171.518   2.1385  158.079   3.9051 13.43846 4.452325 
1 1 1    4   37    1 o   67.343   1.6053   43.991   1.2157   41.727   1.7295   49.349   4.0919   64.571   1.3393   70.115   2.9180 -5.544594 3.210651 
1 1 1    4   37    2 o   82.320   1.4710   69.796   1.4789   74.302   2.3101   61.778   4.1103   86.163   1.3406   78.476   2.6188 7.687462 2.942016 
1 1 1    4   37    3 o   29.248   2.2754   8.9523   0.6298   9.3235   0.8509   7.8950   2.4238   30.520   1.3941   27.975   4.3321 2.545559 4.550881 
1 1 1    4   37    4 o   79.428   1.5200   62.940   1.4359   62.371   2.1443   64.094   4.3469   78.940   1.3582   79.915   2.7197 -0.9755783 3.039937 
1 1 1    4   37    5 o   49.896   1.6882   26.042   0.9820   28.170   1.4930   21.952   2.8692   53.049   1.4072   46.743   3.0692 6.306255 3.376383 
1 1 1    4   37    6 o  118.170   1.8552  142.687   2.7225  149.158   4.2824  131.392   7.4742  122.032   1.7546  114.308   3.2693 7.724152 3.710397 
1 1 1    4   37    7 o   35.926   1.9128   13.168   0.7237   13.449   1.0168   12.475   2.5098   36.654   1.3871   35.197   3.5654 1.456394 3.825673 
1 1 1    4   37    8 f   62.203   1.5158   39.934   1.1849   43.134   1.9077   34.689   3.1273   65.634   1.4533   58.772   2.6605 6.862873 3.031592 
1 1 1    4   37    9 o   99.359   1.8328  101.431   2.1603  106.076   3.2809   92.476   6.3252  102.905   1.5941   95.813   3.3008 7.091888 3.665608 
1 1 1    4   37   10 o   24.927   3.0202   6.6555   0.7134   6.9243   0.9708   5.9105   2.6911   26.282   1.8468   23.572   5.7511 2.709621 6.040377 
1 1 1    4   37   11 o   42.864   2.0074   19.830   0.8882   21.667   1.2687   15.541   2.9614   46.515   1.3638   39.214   3.7760 7.301533 4.014717 
1 1 1    4   37   12 o   32.038   2.2344   9.7240   0.7969   8.8043   1.1151   12.027   2.7924   29.629   1.8818   34.447   4.0533 -4.818016 4.468817 
1 1 1    4   37   13 o   62.584   1.9357   41.896   1.3931   46.753   2.1289   32.701   4.0305   68.302   1.5584   56.866   3.5438 11.43539 3.871341 
1 1 1    4   37   14 o   19.050   3.1043   4.3274   0.7469   5.6924   1.0476   0.9370   2.6020   23.803   2.2005   14.297   5.8056 9.505795 6.208597 
1 1 1    4   37   15 o   34.614   1.5171   11.946   0.7322   11.099   1.3087   13.022   1.6620   33.246   1.9682   35.983   2.3094 -2.736900 3.034290 
1 1 1    4   37   16 o   23.042   2.1495   5.2566   0.6561   4.8568   1.0629   5.9013   1.7142   21.965   2.4196   24.119   3.5535 -2.154390 4.299060 
1 1 1    4   37   17 o   70.740   1.3401   50.349   1.3371   54.344   2.6665   46.332   2.6819   73.572   1.8122   67.908   1.9746 5.664597 2.680134 
1 1 1    4   37   18 o   23.251   2.6015   5.4492   0.8458   4.8169   1.5176   6.2454   1.9108   21.765   3.4862   24.737   3.8622 -2.971619 5.202923 
1 1 1    4   37   19 o   51.988   1.5275   27.389   1.0844   28.401   1.9077   26.057   2.5129   53.163   1.7942   50.812   2.4727 2.351349 3.055092 
1 1 1    4   37   20 o   47.780   1.6071   23.234   1.0508   24.468   1.8678   21.645   2.4023   49.310   1.8939   46.251   2.5970 3.059429 3.214264 
1 1 1    4   37   21 o   42.052   1.4937   17.300   0.8413   15.102   1.3670   20.816   2.1873   38.742   1.7643   45.363   2.4108 -6.621670 2.987449 
1 1 1    4   37   22 o   16.972   3.3759   3.0926   0.8396   2.6266   1.5421   3.6495   1.8432   15.666   4.6143   18.278   4.9290 -2.611777 6.751795 
1 1 1    4   37   23 o   31.108   2.3485   9.8945   1.0222   9.1361   1.8493   10.832   2.2856   29.842   3.0985   32.373   3.5301 -2.530266 4.697057 
1 1 1    4   37   24 f   29.357   2.3931   8.5009   0.9503   6.4389   1.5483   11.778   2.4607   25.034   3.0924   33.680   3.6530 -8.646305 4.786191 
1 1 1    4   37   25 o   36.247   2.1116   13.069   1.0233   11.240   1.6558   16.027   2.6788   33.194   2.4942   39.300   3.4081 -6.106251 4.223300 
1 1 1    4   37   26 o   27.627   2.2258   7.9066   0.8694   7.7506   1.7480   8.0609   1.7295   27.341   3.1966   27.913   3.0981 -0.5719986 4.451591 
1 1 1    4   37   27 o   23.738   3.3930   6.3814   1.0449   6.8106   1.7326   5.7293   2.6327   25.488   3.3989   21.988   5.8734 3.499550 6.785954 
1 1 1    4   37   28 o   12.152   3.7996  -0.0803   1.2452   0.4731   2.0244  -0.9646   3.2348   11.680   4.9625   12.625   5.7550 -0.9447689 7.599108 
1 1 1    4   37   29 o   26.349   2.8189   7.8275   0.9588   11.268   1.9569   4.5220   1.8801   32.867   2.9770   19.830   4.7877 13.03647 5.637781 
1 1 1    4   37   30 f   13.944   3.7032   1.8101   1.0477   2.7771   1.8401   0.5315   2.4330   15.493   5.1141   12.395   5.3573 3.097940 7.406371 
1 1 1    4   37   31 o   15.016   3.8130   2.5352   1.0292   2.8416   1.7357   2.0890   2.5283   15.507   4.9600   14.525   5.7927 0.9817152 7.626098 
1 1 1    4   37   32 o   17.519   3.6357   3.5005   1.1778   5.5142   1.7295  -0.7987   3.6925   22.016   4.0810   13.022   6.0182 8.994574 7.271410 
1 1 1    4   37   33 o   38.629   2.2099   16.073   1.2071   15.861   2.3808   16.291   2.4484   38.392   3.1006   38.865   3.1498 -0.4731293 4.419876 
1 1 1    4   37   34 o   13.932   3.8774   1.9621   1.1819   0.5100   2.3501   3.4314   2.3777   11.720   5.1642   16.143   5.7852 -4.422665 7.754830 
1 1 1    4   38    0 o   14.546   3.0750   1.7517   0.5279   1.1121   0.7096   3.6096   2.0613   10.472   3.1408   18.621   5.2875 -8.148988 6.149967 
1 1 1    4   38    1 o   54.142   1.4280   29.692   0.9225   30.339   1.3947   28.428   2.7249   55.058   1.2666   53.226   2.5597 1.831421 2.855920 
1 1 1    4   38    2 o   65.664   1.4041   43.290   1.1298   43.475   1.7326   42.943   3.2471   65.905   1.3145   65.423   2.4816 0.4815903 2.808238 
1 1 1    4   38    3 o  120.552   1.7094  147.979   2.6476  154.816   4.3008  137.029   6.8874  124.323   1.7297  116.781   2.9489 7.542068 3.418710 
1 1 1    4   38    4 o   42.115   1.7955   17.560   0.7906   17.252   1.0936   18.361   2.8539   41.515   1.3171   42.714   3.3407 -1.198593 3.590978 
1 1 1    4   38    5 o   50.393   1.5730   24.584   0.9063   23.135   1.2995   27.924   2.9952   48.072   1.3516   52.714   2.8410 -4.641880 3.146087 
1 1 1    4   38    6 o   47.909   1.6060   22.799   0.8626   22.435   1.2380   23.636   2.8447   47.339   1.3076   48.480   2.9339 -1.141228 3.212064 
1 1 1    4   38    7 o   82.337   1.6217   68.425   1.5324   69.092   2.2487   66.997   4.8107   83.069   1.3535   81.605   2.9476 1.463730 3.243493 
1 1 1    4   38    8 o   43.119   1.7975   20.773   0.8551   24.690   1.3148   13.489   2.4453   49.657   1.3239   36.581   3.3423 13.07642 3.594970 
1 1 1    4   38    9 o   55.502   1.7959   30.764   1.1294   30.453   1.6343   31.460   3.6557   55.139   1.4820   55.866   3.2719 -0.7270126 3.591841 
1 1 1    4   38   10 o   43.166   1.8737   18.039   0.9033   16.979   1.2780   20.595   3.0812   41.165   1.5522   45.168   3.4109 -4.002632 3.747446 
1 1 1    4   38   11 o   27.573   2.4190   7.2718   0.6786   6.8014   0.9155   8.6200   2.6235   26.044   1.7575   29.101   4.5075 -3.057161 4.838012 
1 1 1    4   38   12 o   20.874   3.6825   4.2767   0.7933   4.1288   1.0383   4.7555   3.3608   20.257   2.5629   21.490   6.9047 -1.233057 7.364989 
1 1 1    4   38   13 o   29.649   3.2572   9.6188   0.9391   10.230   1.3117   8.0794   3.3055   31.915   2.0550   27.383   6.1817 4.532249 6.514372 
1 1 1    4   38   14 o   37.254   2.5141   14.216   0.9511   14.389   1.3117   13.759   3.4591   37.869   1.7319   36.639   4.7205 1.230728 5.028193 
1 1 1    4   38   15 o   78.931   2.0691   64.484   1.8032   66.976   2.6143   58.945   5.8122   81.719   1.5995   76.144   3.8166 5.575546 4.138256 
1 1 1    4   38   16 o   73.207   2.1393   53.464   1.7185   52.368   2.4361   56.089   5.8337   72.237   1.6862   74.176   3.9323 -1.939011 4.278606 
1 1 1    4   38   17 o   72.167   1.3295   52.177   1.3265   51.032   2.3470   53.665   3.0505   71.301   1.6458   73.033   2.0884 -1.731606 2.659020 
1 1 1    4   38   18 f   47.496   1.4852   22.834   0.9422   23.363   1.5913   22.066   2.3101   48.235   1.6495   46.757   2.4704 1.477543 2.970468 
1 1 1    4   38   19 o   74.238   1.5472   55.684   1.5964   56.568   2.9000   54.602   3.5512   74.963   1.9343   73.513   2.4154 1.449951 3.094432 
1 1 1    4   38   20 o   14.790   3.7291   1.8609   1.0067   2.6757   1.5913   0.4577   2.7402   15.866   4.6918   13.714   5.7975 2.152137 7.458156 
1 1 1    4   38   21 o   29.642   2.3623   8.7417   0.9209   7.8059   1.4684   10.316   2.4699   27.716   2.6490   31.567   3.9121 -3.850857 4.724615 
1 1 1    4   38   22 o   22.246   2.9794   6.1595   0.9012   9.5416   1.5514   1.4715   2.1504   30.629   2.5325   13.862   5.3939 16.76696 5.958806 
1 1 1    4   38   23 o   26.591   2.4386   7.2999   0.9124   7.1332   1.7142   7.4895   1.9507   26.314   3.2572   26.868   3.6302 -0.5541344 4.877232 
1 1 1    4   38   24 o   15.708   3.1914   2.6268   0.7435   1.8739   1.3148   3.6065   1.7111   13.385   4.3206   18.032   4.6981 -4.646973 6.382730 
1 1 1    4   38   25 o   39.839   1.8122   16.429   0.9936   17.931   1.8186   14.620   2.1903   41.999   2.1651   37.678   2.9066 4.321259 3.624366 
1 1 1    4   38   26 o   23.346   2.9428   6.1503   0.9122   3.9199   1.8862   8.2391   1.7664   18.547   4.9792   28.146   3.1380 -9.598112 5.885518 
1 1 1    4   38   27 o   13.799   3.5887   1.6962   0.8556   0.8417   1.3425   3.1979   2.3593   10.762   4.2433   16.837   5.7888 -6.074862 7.177433 
1 1 1    4   38   28 o   15.041   3.8752   2.3346   1.0678   2.6081   1.8739   1.9722   2.4822   15.347   5.1608   14.735   5.7824 0.6113634 7.750490 
1 1 1    4   38   29 o   25.520   2.9014   7.1868   1.0230   8.0763   2.1473   6.3775   1.9538   27.246   3.9406   23.794   4.2596 3.452173 5.802804 
1 1 1    4   38   30 o   33.738   2.4369   11.769   1.1110   9.5324   1.8155   15.295   2.8631   30.032   3.0227   37.443   3.8233 -7.410650 4.873792 
1 1 1    4   38   31 f   13.201   3.7572   1.5633   1.0589   1.6927   1.8033   1.3793   2.5651   12.959   4.9627   13.443   5.6425 -0.4836378 7.514361 
1 1 1    4   38   32 o   16.439   3.9833   3.4232   1.1163   3.5328   2.2764   3.3178   2.1903   16.644   5.6880   16.235   5.5780 0.4087181 7.966681 
1 1 1    4   38   33 o   23.887   3.8417   7.5739   1.3235   9.6461   2.3562   4.9183   3.0198   29.154   4.0410   18.620   6.5348 10.53374 7.683329 
1 1 1    4   39    0 o   42.181   1.7282   16.534   0.7361   15.068   0.9830   20.905   2.9307   38.797   1.2669   45.565   3.2159 -6.768330 3.456467 
1 1 1    4   39    1 o   55.379   1.6264   30.449   1.0020   29.946   1.4316   31.623   3.3393   54.691   1.3088   56.068   2.9779 -1.376293 3.252793 
1 1 1    4   39    2 o   27.656   2.5745   8.9722   0.6693   10.451   0.9615   5.5849   2.2026   32.303   1.4883   23.009   4.9292 9.294655 5.148938 
1 1 1    4   39    3 o   49.530   1.6321   24.912   0.9454   25.458   1.4100   23.802   2.8692   50.421   1.3983   48.640   2.9495 1.781445 3.264143 
1 1 1    4   39    4 o   51.502   1.6711   27.693   0.9582   29.448   1.4070   23.946   3.0044   54.234   1.2971   48.771   3.0801 5.462883 3.342120 
1 1 1    4   39    5 o   24.549   2.7918   6.7615   0.6946   7.5540   1.0015   4.9674   2.2671   27.452   1.8241   21.645   5.2773 5.806370 5.583686 
1 1 1    4   39    6 o   87.474   1.6597   77.923   1.8220   80.852   2.8846   72.902   4.9459   89.832   1.6056   85.117   2.9054 4.715210 3.319487 
1 1 1    4   39    7 f   30.845   2.0011   8.5762   0.6794   7.2008   0.9308   12.294   2.5160   26.803   1.7364   34.886   3.6059 -8.083696 4.002244 
1 1 1    4   39    8 o   51.606   1.8999   26.942   1.0777   27.169   1.5421   26.416   3.5789   52.076   1.4807   51.136   3.4994 0.9400978 3.799738 
1 1 1    4   39    9 o   98.422   1.8890  100.223   2.3095  107.455   3.6710   87.954   6.2269  103.517   1.7732   93.327   3.3361 10.19053 3.778048 
1 1 1    4   39   10 o   38.230   2.6858   16.948   0.9689   19.507   1.3670   10.718   3.3270   44.118   1.5493   32.343   5.1433 11.77478 5.371564 
1 1 1    4   39   11 o   68.229   1.9640   44.575   1.4109   41.635   1.9323   52.531   5.2285   64.453   1.4990   72.006   3.6306 -7.552940 3.927924 
1 1 1    4   39   12 o   25.869   3.0655   7.3793   0.8053   7.9718   1.1459   5.9781   2.7095   28.171   2.0337   23.567   5.7838 4.603939 6.130960 
1 1 1    4   39   13 o   28.232   2.6913   6.8003   0.8514   4.8875   1.1551   12.162   3.2379   22.022   2.6226   34.443   4.7004 -12.42097 5.382562 
1 1 1    4   39   14 o   15.515   3.4669   2.1230   0.8899   3.2963   1.2472  -0.7987   3.1058   17.702   3.6477   13.329   5.8967 4.372257 6.933716 
1 1 1    4   39   15 f   66.742   1.8655   45.013   1.4101   45.112   2.0490   44.793   4.5220   67.063   1.5277   66.422   3.4040 0.6403885 3.731062 
1 1 1    4   39   16 o   31.237   3.5586   10.473   0.9942   10.672   1.3240   9.8734   3.9905   32.572   2.0325   29.903   6.8209 2.668821 7.117295 
1 1 1    4   39   17 o   29.559   3.6530   9.0557   1.1131   8.7828   1.5483   9.7536   3.9598   29.477   2.6263   29.641   6.8176 -0.1636677 7.305941 
1 1 1    4   39   18 o   41.577   1.7065   17.473   0.9712   17.498   1.6957   17.440   2.2733   41.675   2.0345   41.480   2.7402 0.1951256 3.412933 
1 1 1    4   39   19 o   38.991   1.8569   15.482   0.9967   15.944   1.7787   14.893   2.2671   39.729   2.2385   38.254   2.9633 1.475182 3.713758 
1 1 1    4   39   20 o   55.744   1.6243   31.312   1.2442   30.444   2.1688   32.480   2.9184   54.929   1.9742   56.558   2.5800 -1.629436 3.248666 
1 1 1    4   39   21 o   14.017   3.1641   2.0262   0.7115   2.5129   1.5022   1.5882   1.3517   15.297   4.5660   12.737   4.3814 2.560026 6.328100 
1 1 1    4   39   22 o   27.029   2.4267   7.4486   0.8687   7.0625   1.4193   8.0578   2.2395   26.305   2.6977   27.753   4.0347 -1.447613 4.853462 
1 1 1    4   39   23 o   13.555   3.5614   1.4747   0.9600   2.3962   1.6927   0.2673   2.2180   15.031   4.9049   12.079   5.1649 2.952906 7.122816 
1 1 1    4   39   24 f   18.487   2.8929   3.7316   0.7678   5.2593   1.5636   2.2579   1.5084   22.464   3.4803   14.509   4.6221 7.955516 5.785852 
1 1 1    4   39   25 f   24.796   2.3849   6.4604   0.8125   6.7123   1.4531   6.1409   1.8432   25.500   2.8491   24.091   3.8255 1.409584 4.769875 
1 1 1    4   39   26 o   24.823   2.9214   7.0384   0.9195   8.5739   1.6220   5.0289   2.1228   28.780   2.8180   20.867   5.1183 7.912537 5.842772 
1 1 1    4   39   27 o   14.203   4.0727   1.3722   1.2452   2.1074   1.8893  -0.0492   3.6526   14.286   5.1531   14.120   6.3082 0.1663256 8.145433 
1 1 1    4   39   28 o   18.519   4.1511   4.0647   1.1756   3.3055   1.9784   5.1763   2.8969   16.779   5.2878   20.259   6.4006 -3.480207 8.302297 
1 1 1    4   39   29 o   15.163   3.4271   2.5046   0.9248   3.9875   1.7510   0.8448   1.9599   18.419   4.7295   11.907   4.9610 6.512078 6.854142 
1 1 1    4   39   30 o   16.889   3.9962   3.4258   1.0513   2.6634   1.6773   4.7063   2.8170   14.985   4.8826   18.793   6.3276 -3.808025 7.992348 
1 1 1    4   39   31 o   29.437   2.8689   9.7049   1.1885   9.5570   2.4945   9.8396   2.2702   29.033   4.2959   29.842   3.8037 -0.8090000 5.737865 
1 1 1    4   39   32 o   16.491   4.0104   3.4638   1.1569   4.0182   2.0951   2.7802   2.5835   17.713   5.4137   15.269   5.9181 2.444159 8.020753 
1 1 1    4   40    0 o   33.080   1.2073   10.955   0.7987   10.955   0.7987  ?   ?    33.080   1.2073  ?   ?       ?      ? 
1 1 1    4   40    1 o   22.697   3.0535   6.6069   0.6357   7.9227   0.8571   2.8293   2.4607   28.123   1.5238   17.271   5.9138 10.85150 6.106994 
1 1 1    4   40    2 o   27.828   2.3204   7.6900   0.6503   7.5540   0.8847   8.0671   2.4545   27.457   1.6111   28.199   4.3522 -0.7414150 4.640821 
1 1 1    4   40    3 o   49.784   1.7528   26.680   0.9796   29.900   1.4776   20.349   2.9061   54.641   1.3521   44.926   3.2344 9.715794 3.505603 
1 1 1    4   40    4 o   92.200   1.6800   84.509   1.8367   82.787   2.7279   88.056   5.6218   90.904   1.5004   93.495   3.0064 -2.590996 3.360054 
1 1 1    4   40    5 o   25.216   2.9086   7.5689   0.6904   8.7859   0.9738   4.6049   2.3716   29.607   1.6446   20.824   5.5799 8.782818 5.817235 
1 1 1    4   40    6 o   14.290   2.9378   1.8865   0.6498   2.8047   0.8878  -0.6205   2.4238   16.696   2.6588   11.884   5.2395 4.811287 5.875522 
1 1 1    4   40    7 o   9.2664   2.9899  -0.7757   0.7526  -0.1812   1.0998  -2.0644   2.3839   8.2317   3.5804   10.301   4.7894 -2.069474 5.979702 
1 1 1    4   40    8 o   67.001   1.7642   45.974   1.3298   47.330   1.9415   43.026   4.2209   68.732   1.4124   65.271   3.2334 3.460945 3.528400 
1 1 1    4   40    9 o   79.082   1.7729   63.340   1.6314   64.085   2.4177   61.793   5.0166   79.961   1.5118   78.203   3.2074 1.757523 3.545820 
1 1 1    4   40   10 o   43.475   2.1128   19.969   0.9122   21.025   1.2626   17.222   3.2870   45.806   1.3782   41.144   3.9946 4.661697 4.225643 
1 1 1    4   40   11 o   32.049   2.4908   10.141   0.8583   9.7628   1.1981   11.096   3.0259   31.180   1.9212   32.917   4.5963 -1.737051 4.981652 
1 1 1    4   40   12 f   12.281   3.7457   0.3717   0.8100   0.2642   1.0629   0.7158   3.4038   8.9588   3.6862   15.603   6.5218 -6.644517 7.491434 
1 1 1    4   40   13 o   31.360   2.4532   10.051   0.7667   10.131   1.0476   9.8304   2.8600   31.776   1.6483   30.944   4.6213 0.8322277 4.906480 
1 1 1    4   40   14 o   67.515   2.0710   47.342   1.4370   48.906   2.0060   43.392   5.0657   69.834   1.4363   65.197   3.8850 4.636856 4.141952 
1 1 1    4   40   15 o   36.326   2.8162   12.945   1.0812   12.214   1.4899   14.878   3.9414   34.832   2.1388   37.821   5.2106 -2.989582 5.632415 
1 1 1    4   40   16 o   24.798   3.7323   6.5426   0.9749   6.5864   1.3425   6.4266   3.5604   25.520   2.6303   24.076   6.9859 1.444117 7.464615 
1 1 1    4   40   17 o   25.648   3.1064   5.3197   0.8538   3.1642   1.1244   12.122   3.5482   17.329   3.3643   33.967   5.2230 -16.63839 6.212703 
1 1 1    4   40   18 o   50.612   2.6438   26.519   1.3899   26.742   1.9384   25.955   4.9121   51.523   1.8811   49.701   4.9416 1.822063 5.287573 
1 1 1    4   40   19 o   49.206   1.7402   24.804   1.1607   26.170   2.0306   22.982   2.7095   50.922   1.9938   47.491   2.8527 3.430737 3.480381 
1 1 1    4   40   20 o   16.600   3.1887   2.9543   0.7585   2.4115   1.3455   3.6557   1.7388   14.959   4.2797   18.240   4.7282 -3.280923 6.377419 
1 1 1    4   40   21 o   31.633   2.3481   10.600   0.9987   12.356   1.8125   8.4449   2.2241   34.817   2.6028   28.450   3.9089 6.367622 4.696190 
1 1 1    4   40   22 o   47.730   1.7885   23.397   1.1734   24.478   2.1012   22.029   2.6573   49.122   2.1388   46.338   2.8672 2.783363 3.577098 
1 1 1    4   40   23 o   16.518   3.3252   2.5410   0.8770   0.4731   1.4377   5.7754   2.2487   10.384   4.2823   22.653   5.0882 -12.26865 6.650373 
1 1 1    4   40   24 o   28.405   2.4473   8.0019   0.9215   6.2976   1.4561   10.939   2.5098   24.679   2.9502   32.131   3.9056 -7.452055 4.894625 
1 1 1    4   40   25 o   35.278   2.0288   12.887   1.0117   12.574   1.9784   13.216   2.0705   34.851   2.8383   35.704   2.8996 -0.8522377 4.057523 
1 1 1    4   40   26 o   15.321   3.8825   2.4304   0.9877   2.0214   1.5452   3.1549   2.7371   13.757   4.6864   16.885   6.1915 -3.127958 7.765090 
1 1 1    4   40   27 o   19.162   3.9529   4.3847   1.1293   4.0120   2.0828   4.8261   2.4668   18.399   5.3445   19.924   5.8256 -1.525400 7.905812 
1 1 1    4   40   28 f   19.218   3.2817   4.4470   0.9664   6.2024   1.6896   2.1012   2.2579   24.034   3.5150   14.402   5.5428 9.632532 6.563398 
1 1 1    4   40   29 o   12.670   3.5859   1.2866   0.9613   0.4669   1.6773   2.3869   2.2518   10.626   4.5160   14.714   5.5714 -4.087612 7.171766 
1 1 1    4   40   30 o   21.014   3.6834   5.5898   1.1791   7.2991   2.0152   3.1795   2.8416   25.698   3.9210   16.330   6.2366 9.367550 7.366811 
1 1 1    4   40   31 o   21.776   3.4082   5.8846   1.0998   3.0075   2.1903   8.7859   2.2088   15.586   5.5558   27.965   3.9491 -12.37954 6.816319 
1 1 1    4   40   32 o   17.408   3.5911   3.3673   1.3076   6.6417   2.1105  -1.9661   3.4376   23.390   4.6768   11.425   5.4508 11.96472 7.182171 
1 1 1    4   41    0 o   76.941   1.2936   59.286   1.9907   59.286   1.9907  ?   ?    76.941   1.2936  ?   ?       ?      ? 
1 1 1    4   41    1 o   85.781   1.6838   73.974   1.7811   74.017   2.7433   73.894   5.0780   85.935   1.5961   85.626   2.9652 0.3089142 3.367511 
1 1 1    4   41    2 o   40.434   2.0085   16.165   0.7741   15.861   1.0291   17.090   3.1242   39.796   1.2930   41.073   3.8033 -1.277233 4.017057 
1 1 1    4   41    3 o   46.150   1.8047   20.437   0.8933   19.126   1.2349   23.863   3.2287   43.694   1.4132   48.606   3.3213 -4.911819 3.609448 
1 1 1    4   41    4 o   19.354   3.0813   3.4225   0.6171   2.8815   0.8202   5.0657   2.4914   16.929   2.4226   21.778   5.6665 -4.849792 6.162617 
1 1 1    4   41    5 o   50.985   1.6559   25.817   0.9827   25.252   1.4408   27.031   3.0904   50.201   1.4350   51.769   2.9848 -1.567638 3.311853 
1 1 1    4   41    6 o   56.965   1.6857   33.013   1.1078   33.694   1.6374   31.589   3.4253   57.988   1.4118   55.942   3.0615 2.046490 3.371322 
1 1 1    4   41    7 o   83.308   1.9149   70.477   1.7877   71.347   2.5897   68.536   5.7723   84.362   1.5349   82.253   3.5089 2.109200 3.829869 
1 1 1    4   41    8 o   43.398   1.8901   17.473   0.9011   15.369   1.2442   23.000   3.2686   39.149   1.5890   47.647   3.4300 -8.498684 3.780200 
1 1 1    4   41    9 o   46.859   2.1661   23.673   1.0990   26.029   1.6128   18.635   3.4499   50.946   1.5829   42.773   4.0328 8.173012 4.332272 
1 1 1    4   41   10 o   30.553   3.4295   9.9962   0.8792   10.211   1.1459   9.2866   3.7786   31.896   1.7962   29.210   6.6197 2.685623 6.859095 
1 1 1    4   41   11 o   70.830   1.9916   51.637   1.6059   53.351   2.3654   48.012   5.0012   72.924   1.6218   68.735   3.6380 4.189507 3.983181 
1 1 1    4   41   12 f   37.842   2.4253   13.780   1.0127   12.663   1.4162   16.583   3.5543   35.490   1.9952   40.195   4.4213 -4.705296 4.850686 
1 1 1    4   41   13 o   33.463   3.0241   12.528   0.9681   13.673   1.3640   9.7259   3.3362   36.887   1.8488   30.038   5.7587 6.849085 6.048205 
1 1 1    4   41   14 o   30.311   3.7166   9.4192   1.0290   9.0993   1.3578   10.420   4.2486   30.047   2.2595   30.575   7.0814 -0.5276909 7.433115 
1 1 1    4   41   15 o   32.012   2.7239   9.3533   0.9700   7.6677   1.3332   13.855   3.5604   27.551   2.4196   36.473   4.8809 -8.922419 5.447775 
1 1 1    4   41   16 o   15.088   3.9276   1.1428   0.9784  -0.4977   1.3947   4.9981   3.2778   8.7747   3.9097   21.402   6.8132 -12.62751 7.855266 
1 1 1    4   41   17 o   55.778   2.5554   33.794   1.4938   36.431   2.1443   27.737   4.9244   60.151   1.7824   51.405   4.7899 8.746838 5.110736 
1 1 1    4   41   18 o   36.716   3.4272   13.000   1.1546   11.858   1.4930   16.896   5.0934   34.243   2.1800   39.189   6.4985 -4.945751 6.854448 
1 1 1    4   41   19 o   24.217   3.7500   7.8690   0.9688   9.7137   1.2687   1.9108   4.0980   30.989   2.0471   17.446   7.2152 13.54354 7.499938 
1 1 1    4   41   20 o   32.971   2.3719   11.590   1.0124   13.034   1.7172   9.5140   2.4668   35.810   2.3977   30.132   4.0933 5.678408 4.743875 
1 1 1    4   41   21 o   31.691   2.3256   10.371   1.0134   10.267   1.7818   10.509   2.3501   31.647   2.8151   31.736   3.7025 -0.8942604E-01 4.651168 
1 1 1    4   41   22 o   14.793   3.5269   2.2268   0.8917   1.4285   1.6988   3.1089   1.8770   12.843   4.8462   16.743   5.1256 -3.899632 7.053897 
1 1 1    4   41   23 o   19.665   3.2919   4.2586   0.8524   4.0212   1.3763   4.6449   2.2395   19.267   3.7037   20.063   5.4433 -0.7960606 6.583808 
1 1 1    4   41   24 o   18.171   3.7568   3.7675   1.0204   3.0443   1.8555   4.6510   2.2671   16.409   5.1110   19.933   5.5076 -3.523970 7.513694 
1 1 1    4   41   25 o   13.924   3.9022   1.4806   1.0450   1.9661   1.4807   0.3164   3.5512   13.565   4.5875   14.283   6.3138 -0.7184286 7.804436 
1 1 1    4   41   26 o   21.161   3.8712   5.3702   1.1643   5.8460   2.0521   4.7462   2.6911   22.635   4.6908   19.688   6.1597 2.947029 7.742493 
1 1 1    4   41   27 o   14.447   3.9987   1.6777   1.1587   2.5405   1.6282  -0.4516   4.0182   14.895   4.8079   13.998   6.3908 0.8971014 7.997392 
1 1 1    4   41   28 o   12.456   3.6959   0.9986   1.0427   1.0660   1.6773   0.8878   2.7556   11.682   4.6948   13.230   5.7095 -1.548245 7.391898 
1 1 1    4   41   29 o   11.890   3.7603   0.1524   1.1556   0.5898   1.6957  -0.7834   3.6280   10.858   4.5740   12.922   5.9696 -2.064445 7.520501 
1 1 1    4   41   30 o   14.223   3.7454   1.5721   1.0128  -0.5038   1.5913   5.2070   2.7863   8.9522   4.0689   19.494   6.2893 -10.54137 7.490773 
1 1 1    4   41   31 o   11.214   3.4056   0.3053   0.8728  -0.8878   1.3425   2.5221   2.4945   7.6958   3.5842   14.732   5.7919 -7.036118 6.811251 
1 1 1    4   42    0 o   36.799   1.2271   13.563   0.9032   13.563   0.9032  ?   ?    36.799   1.2271  ?   ?       ?      ? 
1 1 1    4   42    1 o   40.672   2.0765   16.019   0.8722   15.209   1.1889   18.248   3.2747   38.952   1.5260   42.392   3.8625 -3.439281 4.153023 
1 1 1    4   42    2 o   14.278   3.6347   1.5250   0.5966   1.3978   0.7342   2.0767   3.1826   11.567   3.1071   16.988   6.5719 -5.421649 7.269355 
1 1 1    4   42    3 f   46.707   1.9144   23.220   0.9743   25.175   1.4254   18.997   3.0781   50.120   1.4220   43.294   3.5549 6.826710 3.828798 
1 1 1    4   42    4 o   46.230   1.9399   22.404   0.9346   23.556   1.3210   19.618   3.1949   48.485   1.3622   43.974   3.6327 4.511143 3.879703 
1 1 1    4   42    5 o   29.544   2.8794   8.6260   0.7442   8.2698   0.9677   9.8120   3.2225   28.711   1.6852   30.377   5.5068 -1.665871 5.758893 
1 1 1    4   42    6 o   58.473   1.7049   35.304   1.1733   37.082   1.7756   31.841   3.4591   60.821   1.4597   56.125   3.0816 4.696358 3.409825 
1 1 1    4   42    7 f   16.108   3.5493   2.5153   0.7910   2.7095   1.1121   2.0367   2.7402   16.034   3.5614   16.181   6.1405 -0.1472397 7.098556 
1 1 1    4   42    8 o   25.615   3.2193   7.4060   0.7934   8.0763   1.0967   5.6525   2.8692   28.357   1.9338   22.874   6.1414 5.483139 6.438639 
1 1 1    4   42    9 o   23.882   3.5142   5.9800   0.8872   5.9996   1.2288   5.9290   3.1918   24.397   2.5183   23.367   6.5617 1.030193 7.028346 
1 1 1    4   42   10 o   50.880   2.0146   27.043   1.1028   28.330   1.5821   24.081   3.6403   53.146   1.4884   48.613   3.7442 4.533070 4.029174 
1 1 1    4   42   11 o   15.716   3.5714   2.3213   0.7998   2.7464   1.0875   1.1397   3.0228   16.129   3.4706   15.303   6.2429 0.8264685 7.142726 
1 1 1    4   42   12 o   39.684   2.6090   17.469   1.0156   19.203   1.4254   13.170   3.5328   43.734   1.6296   35.634   4.9570 8.099152 5.218001 
1 1 1    4   42   13 f   22.738   3.4948   5.0190   0.8900   4.2916   1.2411   6.8628   3.1457   20.561   3.0181   24.916   6.3044 -4.354660 6.989612 
1 1 1    4   42   14 o   27.030   3.3291   6.8661   0.9663   5.6033   1.3271   10.248   3.5543   23.499   2.8237   30.561   6.0298 -7.061661 6.658220 
1 1 1    4   42   15 o   28.593   3.6436   7.8305   1.0345   6.7338   1.3793   11.121   4.1380   25.765   2.6767   31.421   6.7779 -5.655407 7.287295 
1 1 1    4   42   16 o   15.857   4.3439   1.7165   1.0277   0.8141   1.3763   4.3776   4.0581   11.009   4.3086   20.705   7.5441 -9.696241 8.687799 
1 1 1    4   42   17 o   29.020   3.8997   9.9677   1.1550   11.065   1.6312   7.3052   3.9567   33.018   2.4702   25.023   7.3979 7.995003 7.799387 
1 1 1    4   42   18 o   59.267   2.4587   38.193   1.4985   40.811   2.1258   31.936   5.0780   63.637   1.6703   54.898   4.6250 8.738770 4.917326 
1 1 1    4   42   19 o   26.633   4.1223   8.7053   1.1935   9.8980   1.6497   5.5849   4.3162   31.146   2.6483   22.120   7.8076 9.025846 8.244534 
1 1 1    4   42   20 o   27.989   4.0969   8.8435   1.1940   8.9242   1.6497   8.6323   4.3223   29.506   2.7955   26.472   7.7022 3.034559 8.193830 
1 1 1    4   42   21 o   11.706   3.6187   0.1245   0.9923   0.4454   1.4561  -0.5622   3.1150   10.383   4.2979   13.029   5.8231 -2.646549 7.237442 
1 1 1    4   42   22 o   19.729   3.4018   4.3736   0.9037   4.4206   1.4868   4.3008   2.3040   20.174   3.8238   19.285   5.6274 0.8894196 6.803569 
1 1 1    4   42   23 o   12.423   3.7795   0.1483   1.1875   1.2257   1.8309  -1.8401   3.3792   12.558   4.9542   12.289   5.7091 0.2688761 7.558963 
1 1 1    4   42   24 f   31.374   2.6848   10.526   1.1343   10.540   1.9354   10.506   2.7402   31.763   3.0466   30.986   4.4217 0.7766342 5.369672 
1 1 1    4   42   25 o   20.459   3.7373   4.8338   1.1012   3.2256   1.9753   6.8598   2.4883   16.706   5.2860   24.213   5.2846 -7.506424 7.474576 
1 1 1    4   42   26 o   15.182   3.9171   2.4566   1.0101   2.3654   1.5329   2.6327   2.9614   14.450   4.6653   15.913   6.2936 -1.463819 7.834134 
1 1 1    4   42   27 o   12.640   3.8068   0.5570   1.1578   1.5729   1.6681  -1.7480   3.7847   12.673   4.7963   12.607   5.9128 0.6639862E-01 7.613513 
1 1 1    4   42   28 o   9.7168   3.3343  -2.0413   1.0949  -0.7741   1.4838  -5.6095   4.1779   8.3611   3.8448   11.073   5.4487 -2.711419 6.668670 
1 1 1    4   42   29 o   10.551   3.3718  -0.4128   1.0836  -1.1244   2.1873   0.2857   2.1473   9.8382   4.5793   11.265   4.9504 -1.426318 6.743653 
1 1 1    4   42   30 o   16.536   4.0440   3.5099   1.1483   3.6372   2.0367   3.3454   2.6327   16.893   5.3699   16.178   6.0481 0.7146645 8.087954 
1 1 1    4   43    0 o   20.502   1.7381   4.2179   0.7127   4.2179   0.7127  ?   ?    20.502   1.7381  ?   ?       ?      ? 
1 1 1    4   43    1 o   56.980   1.1564   32.517   1.3179   32.517   1.3179  ?   ?    56.980   1.1564  ?   ?       ?      ? 
1 1 1    4   43    2 o   38.885   2.3286   16.225   0.9342   17.467   1.3271   13.271   3.1549   41.734   1.5900   36.037   4.3774 5.697041 4.657217 
1 1 1    4   43    3 o   12.706   3.3988   1.1283   0.6864   1.4039   0.9185   0.3133   2.7156   11.737   3.5840   13.676   5.7759 -1.938175 6.797540 
1 1 1    4   43    4 o   20.924   3.3262   5.2064   0.7083   6.0549   0.9370   2.5774   2.9030   24.555   1.9079   17.293   6.3729 7.261374 6.652382 
1 1 1    4   43    5 o   47.119   2.1767   21.588   0.9866   20.708   1.3087   24.284   4.0090   45.450   1.4397   48.788   4.1085 -3.338047 4.353483 
1 1 1    4   43    6 o   17.467   3.6604   2.6886   0.6937   2.1934   0.8970   4.3776   3.0597   14.438   3.1916   20.495   6.5885 -6.056852 7.320833 
1 1 1    4   43    7 o   12.065   3.7065   0.3880   0.7401   0.4209   0.9370   0.2642   3.5236   8.8600   3.5286   15.271   6.5194 -6.411039 7.413061 
1 1 1    4   43    8 o   40.939   2.2079   16.346   0.9323   15.569   1.2718   18.481   3.4929   39.386   1.6145   42.492   4.1100 -3.106289 4.415753 
1 1 1    4   43    9 o   19.472   3.4339   4.0924   0.7966   4.5343   1.1028   2.9430   2.8692   21.190   2.6023   17.753   6.3557 3.436913 6.867841 
1 1 1    4   43   10 o   23.972   3.1224   5.0377   0.8194   3.3915   1.1151   9.6000   3.0904   18.012   3.2109   29.932   5.3560 -11.91993 6.244755 
1 1 1    4   43   11 o   15.241   3.9447   1.5829   0.8581   0.5837   1.1612   4.4114   3.2870   9.9584   3.9402   20.523   6.8351 -10.56452 7.889437 
1 1 1    4   43   12 o   37.975   2.3994   14.223   0.9973   13.498   1.4008   16.014   3.4621   36.619   1.9127   39.332   4.4012 -2.713425 4.798832 
1 1 1    4   43   13 o   9.6263   3.2265  -1.8210   0.9723  -0.6666   1.3732  -4.6203   3.3300   8.4567   3.8192   10.796   5.2015 -2.339208 6.453069 
1 1 1    4   43   14 o   47.025   2.6075   23.495   1.2324   24.419   1.7111   21.114   4.4052   49.256   1.7370   44.794   4.9172 4.461399 5.214978 
1 1 1    4   43   15 o   16.739   4.3561   2.2391   1.0303   1.3332   1.3885   4.8445   3.9936   12.209   4.4164   21.269   7.5099 -9.059549 8.712244 
1 1 1    4   43   16 o   22.094   3.9963   5.3592   1.0518   5.6218   1.4469   4.6602   3.8523   23.420   3.0891   20.769   7.3715 2.650787 7.992629 
1 1 1    4   43   17 o   24.794   3.7827   8.1401   1.0268   10.061   1.3855   2.6419   3.9659   31.505   2.1988   18.082   7.2389 13.42354 7.565438 
1 1 1    4   43   18 o   44.787   2.6762   21.728   1.3276   23.169   1.9569   18.687   4.1288   47.837   2.0453   41.736   4.9463 6.101448 5.352495 
1 1 1    4   43   19 o   43.152   3.0898   21.094   1.3542   23.031   1.9354   16.583   4.5097   47.671   2.0299   38.633   5.8366 9.038551 6.179547 
1 1 1    4   43   20 o   32.225   3.7876   10.098   1.0440   8.8105   1.3271   14.844   4.8937   29.420   2.2555   35.030   7.2317 -5.610218 7.575265 
1 1 1    4   43   21 o   14.609   4.4566   0.6119   1.2110  -0.7342   1.6404   4.4083   4.6264   9.1266   4.1437   20.091   7.8913 -10.96433 8.913113 
1 1 1    4   43   22 o   24.838   4.0979   8.1804   1.1565   9.6706   1.5268   3.5267   4.7677   30.687   2.4876   18.989   7.8091 11.69800 8.195722 
1 1 1    4   43   23 o   33.794   2.3830   12.030   1.0920   11.962   1.8770   12.125   2.6112   33.967   2.7629   33.620   3.8833 0.3467674 4.765949 
1 1 1    4   43   24 o   14.418   4.0241   1.5282   1.2419   2.5743   1.9169  -0.3963   3.5267   15.263   5.2197   13.574   6.1260 1.688372 8.048152 
1 1 1    4   43   25 o   16.409   3.8597   3.0099   0.9548   2.4115   1.4653   4.1288   2.7402   14.559   4.5434   18.258   6.2407 -3.699272 7.719406 
1 1 1    4   43   26 o   16.122   3.7600   2.4808   1.1246  -0.1137   1.9753   5.9105   2.6112   10.584   4.6899   21.659   5.8783 -11.07453 7.519976 
1 1 1    4   43   27 o   21.615   3.7164   5.4102   1.1104   2.9276   1.7971   9.4249   2.9061   15.589   5.0531   27.641   5.4509 -12.05217 7.432807 
1 1 1    4   43   28 o   15.001   3.9320   2.1175   1.1337   0.1075   1.8862   5.1456   2.8416   10.522   4.6318   19.480   6.3551 -8.957502 7.863910 
1 1 1    4   43   29 o   12.243   3.9177  -0.3577   1.4354   1.0936   2.1228  -3.3884   4.4329   12.254   5.1378   12.232   5.9159 0.2271271E-01 7.835453 
1 1 1    4   43   30 o   30.593   3.2979   11.003   1.3771   9.6338   2.3286   12.985   3.3700   28.966   4.0194   32.220   5.2296 -3.253736 6.595814 
1 1 1    4   44    0 o   31.771   1.3875   10.119   0.8817   10.119   0.8817  ?   ?    31.771   1.3875  ?   ?       ?      ? 
1 1 1    4   44    1 o   30.540   1.4133   9.3512   0.8632   9.3512   0.8632  ?   ?    30.540   1.4133  ?   ?       ?      ? 
1 1 1    4   44    2 o   24.394   3.4254   6.6949   0.7502   7.1424   0.9861   5.2715   3.1365   26.665   1.8491   22.123   6.5966 4.541548 6.850869 
1 1 1    4   44    3 o   22.992   3.3025   6.8171   0.7395   8.2452   0.9923   2.6388   2.9030   28.656   1.7313   17.327   6.3741 11.32943 6.605058 
1 1 1    4   44    4 o   40.425   2.1456   15.699   0.8713   14.746   1.1704   18.475   3.4099   38.338   1.5265   42.511   4.0106 -4.172871 4.291301 
1 1 1    4   44    5 o   47.597   1.8836   22.947   0.9326   23.031   1.2964   22.733   3.3239   47.928   1.3524   47.266   3.5162 0.6621323 3.767282 
1 1 1    4   44    6 o   44.625   2.0859   21.455   1.0068   23.498   1.4746   17.059   3.1734   48.393   1.5235   40.856   3.8836 7.536419 4.171726 
1 1 1    4   44    7 o   17.919   3.5883   3.1032   0.7421   2.8692   0.9923   3.7970   2.9430   16.559   3.1107   19.280   6.4675 -2.721542 7.176683 
1 1 1    4   44    8 o   36.845   2.5050   13.887   0.9388   13.941   1.2933   13.744   3.4253   37.249   1.7361   36.442   4.6996 0.8066368 5.010034 
1 1 1    4   44    9 o   19.929   3.6344   4.2886   0.8914   4.7954   1.2349   2.9737   3.2041   21.749   2.8390   18.109   6.6915 3.640415 7.268873 
1 1 1    4   44   10 o   41.719   2.3821   18.051   1.0263   18.423   1.4316   17.108   3.6250   42.812   1.6719   40.627   4.4613 2.185459 4.764292 
1 1 1    4   44   11 o   21.727   3.5275   5.3144   0.8427   5.8399   1.1581   3.9107   3.0935   24.031   2.4097   19.422   6.6308 4.608568 7.055094 
1 1 1    4   44   12 o   9.4817   3.1393  -1.4670   0.8808  -0.2181   1.2104  -4.8046   3.2348   8.5263   3.7320   10.437   5.0489 -1.910812 6.278526 
1 1 1    4   44   13 o   18.670   3.9765   3.5082   0.9291   3.4130   1.2564   3.7786   3.5666   17.902   3.6357   19.437   7.0734 -1.534901 7.953096 
1 1 1    4   44   14 f   29.505   3.7833   8.5557   1.0697   7.5479   1.4131   11.695   4.4022   27.247   2.5931   31.763   7.1085 -4.515940 7.566692 
1 1 1    4   44   15 o   16.835   3.9405   2.7573   1.0310   3.4283   1.4285   1.0168   3.7048   17.776   4.0989   15.893   6.7311 1.883102 7.880927 
1 1 1    4   44   16 o   15.944   4.2652   1.9378   1.0244   0.9431   1.4008   4.6449   3.8123   11.284   4.3611   20.605   7.3312 -9.320196 8.530309 
1 1 1    4   44   17 o   14.554   4.2499   0.3976   1.0285  -1.1336   1.3609   5.1364   4.2117   7.7541   3.6104   21.354   7.6948 -13.59982 8.499713 
1 1 1    4   44   18 o   23.660   3.9280   5.7185   1.0077   4.9643   1.3670   7.8336   3.8339   21.928   3.1170   25.392   7.2112 -3.463436 7.856041 
1 1 1    4   44   19 f   15.772   4.3950   1.8086   0.9037   1.0537   1.1336   4.7770   4.4575   10.877   3.9849   20.666   7.8348 -9.788776 8.789970 
1 1 1    4   44   20 o   16.917   4.6921   2.3418   1.2095   1.1612   1.6220   5.8030   4.7555   12.074   4.6873   21.760   8.1298 -9.686232 9.384267 
1 1 1    4   44   21 o   10.664   3.6783  -1.6470   1.0435  -1.8002   1.3855  -1.1796   4.2271   7.0900   3.4011   14.239   6.5232 -7.148821 7.356615 
1 1 1    4   44   22 o   24.007   4.1588   7.3514   1.2661   8.5279   1.7664   4.3745   4.4698   28.551   3.0934   19.462   7.7209 9.089191 8.317512 
1 1 1    4   44   23 o   10.524   3.8785  -2.3675   0.9114  -2.6204   1.0936  -1.1028   5.4682   5.3004   2.6361   15.748   7.2954 -10.44711 7.757017 
1 1 1    4   44   24 o   13.992   3.5640   1.0437   1.1081   3.2102   1.5575  -4.2977   3.8400   16.646   4.5498   11.337   5.4872 5.309290 7.128100 
1 1 1    4   44   25 o   24.779   3.6409   7.4947   1.1878   8.5647   2.0060   5.9412   2.9123   28.177   3.5596   21.381   6.3525 6.795790 7.281885 
1 1 1    4   44   26 o   14.096   3.9911   1.3853   1.3124   2.8846   1.9661  -1.6251   3.9475   15.475   5.2862   12.717   5.9809 2.758018 7.982179 
1 1 1    4   44   27 o   16.814   4.1660   3.4775   1.2011   2.5682   2.0920   4.7032   2.8201   14.866   5.4166   18.763   6.3310 -3.897390 8.331956 
1 1 1    4   44   28 o   14.094   3.9290   2.0916   1.1579   2.4484   2.0152   1.6097   2.7218   14.452   5.3113   13.736   5.7911 0.7158289 7.857903 
1 1 1    4   44   29 o   11.501   3.4848   0.7624   1.0070   0.9492   1.8217   0.5315   2.2518   11.426   4.7733   11.576   5.0784 -0.1495085 6.969560 
1 1 1    4   45    0 o   25.341   1.5577   6.4451   0.7895   6.4451   0.7895  ?   ?    25.341   1.5577  ?   ?       ?      ? 
1 1 1    4   45    1 o   47.447   1.2366   22.564   1.1735   22.564   1.1735  ?   ?    47.447   1.2366  ?   ?       ?      ? 
1 1 1    4   45    2 o   45.681   1.3685   20.926   1.2503   20.926   1.2503  ?   ?    45.681   1.3685  ?   ?       ?      ? 
1 1 1    4   45    3 o   28.704   3.6084   8.4551   0.7948   8.2729   0.9923   9.1883   3.9936   28.697   1.7289   28.711   7.0068 -0.1437378E-01 7.216897 
1 1 1    4   45    4 o   25.127   3.4921   7.4393   0.8331   8.3005   1.1274   5.0012   3.1918   28.724   1.9625   21.531   6.7028 7.192551 6.984181 
1 1 1    4   45    5 f   19.459   3.4715   4.0256   0.7171   4.2793   0.9370   3.1979   3.0566   20.599   2.2743   18.320   6.5599 2.279613 6.942910 
1 1 1    4   45    6 o   23.161   4.0116   6.0330   0.8913   6.5311   1.1274   4.1533   4.2547   25.448   2.2151   20.873   7.7114 4.574980 8.023201 
1 1 1    4   45    7 o   48.125   2.0555   23.380   1.1049   23.166   1.5882   23.869   3.6311   48.012   1.6540   48.239   3.7636 -0.2273560 4.111053 
1 1 1    4   45    8 o   20.545   3.8632   3.8674   0.8392   3.0413   1.0998   6.5280   3.5420   16.980   3.3579   24.111   6.9586 -7.131218 7.726416 
1 1 1    4   45    9 f   48.318   2.2779   23.372   1.1369   22.803   1.5636   24.886   4.1656   47.625   1.6416   49.011   4.2497 -1.386036 4.555728 
1 1 1    4   45   10 o   18.176   3.8266   3.1979   0.8568   2.6358   1.1827   4.6756   3.1089   15.686   3.8038   20.666   6.6410 -4.980753 7.653214 
1 1 1    4   45   11 o   15.900   4.1248   1.8393   0.8566   0.9185   1.1151   4.8906   3.6956   10.592   3.9409   21.207   7.2474 -10.61512 8.249619 
1 1 1    4   45   12 o   14.114   4.0355   1.1984   0.9460   0.6574   1.2902   2.6849   3.5451   10.432   4.1451   17.796   6.9253 -7.364437 8.071061 
1 1 1    4   45   13 o   12.775   4.1432  -0.2672   1.0987  -0.4332   1.4438   0.2611   4.5957   8.9797   3.9904   16.570   7.2623 -7.590172 8.286375 
1 1 1    4   45   14 f   34.339   2.9771   11.437   1.0570   10.276   1.4285   14.739   4.0643   31.831   2.2438   36.846   5.5151 -5.015247 5.954126 
1 1 1    4   45   15 o   23.338   4.1778   5.4284   1.0286   4.6756   1.3548   7.8029   4.2731   21.307   3.1792   25.369   7.7271 -4.062189 8.355570 
1 1 1    4   45   16 o   29.114   3.9309   9.5085   1.1722   9.6061   1.6312   9.2590   4.1656   30.648   2.6613   27.579   7.3976 3.068226 7.861712 
1 1 1    4   45   17 o   17.454   3.5486   2.8180   1.1341   5.0074   1.5944  -2.5774   3.9291   21.885   3.6426   13.023   6.0911 8.861609 7.097170 
1 1 1    4   45   18 o   16.770   4.3886   2.5935   1.2029   2.9614   1.6312   1.5606   4.5803   16.314   4.7268   17.225   7.3958 -0.9110794 8.777295 
1 1 1    4   45   19 o   11.554   3.7533  -0.7185   1.1472   0.0737   1.5913  -2.7648   4.1103   10.071   4.3425   13.037   6.1231 -2.965595 7.506602 
1 1 1    4   45   20 o   19.812   4.8324   4.0819   1.2522   2.9891   1.6712   7.3482   4.9951   16.257   4.8083   23.367   8.3839 -7.110245 9.664887 
1 1 1    4   45   21 o   22.788   4.0134   6.7070   1.1608   8.1131   1.5360   2.3562   4.7524   27.982   2.7446   17.593   7.5429 10.38866 8.026747 
1 1 1    4   45   22 o   37.187   4.2960   16.097   1.4430   15.799   1.9323   16.976   5.6986   39.155   2.4675   35.219   8.2300 3.935791 8.591980 
1 1 1    4   45   23 o   18.759   5.0137   3.4971   1.3557   1.4469   1.8125   9.5816   5.3791   12.705   4.9503   24.813   8.7204 -12.10817 10.02748 
1 1 1    4   45   24 o   15.060   4.2750   1.5969   1.3438   2.8293   1.7879  -2.1320   5.4098   15.542   5.0404   14.577   6.9064 0.9649448 8.550067 
1 1 1    4   45   25 o   15.431   4.7484   1.9950   1.2399   0.8387   1.5882   6.1102   5.6525   11.016   4.5147   19.845   8.3551 -8.829670 9.496815 
1 1 1    4   45   26 o   30.079   3.0039   9.7630   1.2240   7.1946   1.9999   13.815   3.1549   25.459   3.9276   34.699   4.5462 -9.240007 6.007834 
1 1 1    4   45   27 o   13.379   4.0108   1.1871   1.2375   1.8985   1.7572  -0.5069   4.1841   13.198   4.9397   13.560   6.3202 -0.3616514 8.021543 
1 1 1    4   45   28 o   12.479   3.6764   0.7916   1.0735   1.9169   1.4746  -2.2211   3.9475   12.924   4.5633   12.035   5.7654 0.8884563 7.352822 
1 1 1    4   46    0 o   23.352   1.8417   5.4866   0.8602   5.4866   0.8602  ?   ?    23.352   1.8417  ?   ?       ?      ? 
1 1 1    4   46    1 o   20.471   1.8908   4.2179   0.7741   4.2179   0.7741  ?   ?    20.471   1.8908  ?   ?       ?      ? 
1 1 1    4   46    2 o   30.998   1.4518   9.6461   0.9001   9.6461   0.9001  ?   ?    30.998   1.4518  ?   ?       ?      ? 
1 1 1    4   46    3 o   32.800   3.3523   10.713   0.8567   10.245   1.0752   12.549   4.2148   31.924   1.6840   33.675   6.4896 -1.751083 6.704533 
1 1 1    4   46    4 f   12.607   3.7456   0.5266   1.0207   0.7496   1.5483   0.0952   2.9952   11.368   4.5333   13.847   5.9639 -2.479094 7.491233 
1 1 1    4   46    5 o   21.903   3.5639   4.6513   0.7610   4.2056   0.9892   6.1379   3.2993   20.391   2.4255   23.414   6.7025 -3.022699 7.127861 
1 1 1    4   46    6 o   15.450   4.1750   1.5509   0.7883   0.8448   0.9830   4.4083   3.9782   10.080   3.7091   20.820   7.4809 -10.74004 8.349921 
1 1 1    4   46    7 o   24.295   3.4876   5.6935   0.8658   4.9152   1.1612   7.9749   3.4038   22.006   2.6383   26.584   6.4569 -4.577414 6.975165 
1 1 1    4   46    8 o   18.128   4.0204   2.8613   0.8160   2.0306   1.0568   5.6771   3.5819   13.799   3.7371   22.456   7.1196 -8.656219 8.040771 
1 1 1    4   46    9 o   20.429   3.9241   4.3263   0.9690   4.0366   1.3517   5.0596   3.4222   19.510   3.5992   21.349   6.9742 -1.838909 7.848186 
1 1 1    4   46   10 o   15.620   3.7490   2.2617   0.8981   2.7494   1.2319   0.9492   3.3147   15.972   3.8875   15.267   6.4114 0.7051859 7.497962 
1 1 1    4   46   11 o   37.749   2.6206   14.250   1.0939   13.437   1.5452   16.220   3.7448   36.433   2.1206   39.065   4.7930 -2.631893 5.241198 
1 1 1    4   46   12 o   17.663   3.8951   3.1906   0.9353   2.8785   1.3425   3.9076   3.0843   16.272   4.1192   19.055   6.6122 -2.782551 7.790252 
1 1 1    4   46   13 f   36.597   2.9508   13.682   1.1708   13.117   1.6466   15.071   4.0520   35.944   2.2905   37.250   5.4389 -1.305386 5.901533 
1 1 1    4   46   14 o   11.688   3.7731  -0.3073   0.9914  -0.2703   1.3425  -0.4116   3.7908   8.8500   3.9008   14.526   6.4597 -5.675660 7.546155 
1 1 1    4   46   15 o   15.568   4.2694   1.1832   1.0601  -0.5192   1.4377   5.9627   4.0366   8.7916   3.9419   22.344   7.5744 -13.55263 8.538792 
1 1 1    4   46   16 o   19.343   3.3593   3.4760   1.2089   7.2100   1.5667  -9.1392   5.2931   26.442   2.9626   12.244   6.0300 14.19753 6.718513 
1 1 1    4   46   17 o   14.173   4.2004   1.1271   1.1301   1.4746   1.5084   0.0891   4.5066   12.559   4.5970   15.788   7.0315 -3.229258 8.400873 
1 1 1    4   46   18 o   14.712   3.8390   1.3690   1.0492   2.8140   1.3455  -3.7478   4.7647   15.900   4.1770   13.524   6.4425 2.375936 7.678056 
1 1 1    4   46   19 o   24.088   4.4400   7.0813   1.0145   7.4097   1.2380   5.5910   5.6187   26.893   2.3017   21.284   8.5764 5.609499 8.879923 
1 1 1    4   46   20 o   17.613   4.6338   3.2136   1.3003   3.0351   1.7879   3.6895   4.7677   16.303   5.0048   18.923   7.8000 -2.620043 9.267598 
1 1 1    4   46   21 f   15.402   4.5794   1.8176   1.2665   1.2165   1.7080   3.5420   4.8998   12.193   4.7930   18.611   7.8045 -6.418508 9.158805 
1 1 1    4   46   22 o   14.531   4.5313   1.0764   1.3535   0.0215   1.8678   3.8523   4.9152   10.547   4.6262   18.515   7.7929 -7.968080 9.062593 
1 1 1    4   46   23 o   14.828   4.6204   1.4684   1.3611   1.0844   1.7940   2.6757   5.6402   11.955   4.8343   17.701   7.8753 -5.745531 9.240727 
1 1 1    4   46   24 o   24.358   4.4883   7.7166   1.2267   7.5817   1.6005   8.1592   5.2531   26.682   2.9992   22.034   8.4608 4.648296 8.976647 
1 1 1    4   46   25 o   19.391   3.6176   4.3140   1.2822   7.0195   1.6773  -4.4667   5.4436   25.532   3.2848   13.250   6.4467 12.28107 7.235288 
1 1 1    4   46   26 o   17.144   4.9217   3.3131   1.2945   1.8831   1.6804   8.1101   5.6371   13.102   4.8450   21.186   8.5685 -8.084541 9.843404 
1 1 1    4   46   27 o   27.090   4.9406   10.363   1.5649   9.5816   2.1074   12.617   6.0795   29.374   3.5872   24.805   9.2071 4.568804 9.881171 
1 1 1    4   47    0 o   7.5197   3.0444   0.2519   0.7127   0.2519   0.7127  ?   ?    7.5197   3.0444  ?   ?       ?      ? 
1 1 1    4   47    1 o   28.415   1.4379   8.1101   0.8172   8.1101   0.8172  ?   ?    28.415   1.4379  ?   ?       ?      ? 
1 1 1    4   47    2 o   12.105   3.4005   1.5452   0.8571   1.5452   0.8571  ?   ?    12.105   3.4005  ?   ?       ?      ? 
1 1 1    4   47    3 o   13.771   3.7581   1.3796   0.7632   1.3732   0.9923   1.4008   3.3055   11.654   3.7525   15.887   6.5125 -4.233500 7.516285 
1 1 1    4   47    4 o   38.803   2.2668   14.350   0.9073   13.084   1.2257   17.959   3.4929   36.053   1.6999   41.553   4.2029 -5.499752 4.533648 
1 1 1    4   47    5 o   17.617   3.5145   3.2353   0.7603   3.7417   0.9861   1.5299   3.3208   19.197   2.5684   16.037   6.5430 3.160339 7.029048 
1 1 1    4   47    6 o   23.117   3.7432   5.9187   0.7490   6.1041   0.9400   5.1917   3.6864   24.600   1.9106   21.634   7.2384 2.965479 7.486319 
1 1 1    4   47    7 o   12.565   4.0028  -0.1237   1.0886   0.2028   1.4561  -1.0906   4.3131   10.042   4.2348   15.088   6.7938 -5.046385 8.005569 
1 1 1    4   47    8 o   10.795   3.4474  -0.0234   0.7225   0.0983   0.9308  -0.4454   3.2287   8.0185   3.3839   13.572   6.0072 -5.553864 6.894701 
1 1 1    4   47    9 o   10.793   3.6043  -1.9252   1.1699  -2.5528   1.7695  -0.7004   3.4529   7.8443   3.7824   13.742   6.1365 -5.897300 7.208555 
1 1 1    4   47   10 o   26.311   3.4571   6.5425   0.9654   5.1610   1.3117   10.393   3.6557   22.449   2.9216   30.174   6.2667 -7.725025 6.914281 
1 1 1    4   47   11 o   13.641   3.9567   1.1115   0.8880   0.7311   1.1858   2.2456   3.5359   10.262   4.0029   17.021   6.8263 -6.758428 7.913370 
1 1 1    4   47   12 o   26.319   3.8836   7.6185   1.0859   7.5264   1.5084   7.8551   3.8769   27.108   2.7821   25.531   7.2518 1.577648 7.767178 
1 1 1    4   47   13 o   20.885   4.1808   4.7706   1.0637   5.1487   1.3885   3.5328   4.5466   22.337   3.1082   19.432   7.7624 2.904566 8.361537 
1 1 1    4   47   14 o   10.451   3.6336  -2.0411   0.9983  -2.4515   1.3240  -0.7834   4.0581   6.3475   3.1067   14.554   6.5697 -8.206721 7.267177 
1 1 1    4   47   15 o   31.228   4.4320   11.066   1.2832   10.810   1.6927   11.867   5.3053   32.468   2.6067   29.989   8.4721 2.479141 8.864077 
1 1 1    4   47   16 o   10.005   3.3540  -1.8306   1.0380  -0.2826   1.3978  -6.2976   4.0335   8.9461   3.9570   11.063   5.4165 -2.117184 6.707912 
1 1 1    4   47   17 o   13.599   4.1840   0.7106   1.1030   1.1919   1.4131  -1.0015   5.0258   11.696   4.4181   15.502   7.1066 -3.805944 8.368012 
1 1 1    4   47   18 o   34.165   4.1031   14.548   1.3492   15.858   1.8985   11.333   4.6633   39.275   2.4169   29.055   7.8422 10.22007 8.206156 
1 1 1    4   47   19 o   32.508   4.4624   11.147   1.3568   9.4771   1.7695   16.638   5.8184   30.177   2.9318   34.840   8.4294 -4.662928 8.924735 
1 1 1    4   47   20 o   18.670   4.5607   3.9563   1.3160   4.1718   1.7848   3.3515   5.0104   18.970   4.7181   18.371   7.8063 0.5990925 9.121336 
1 1 1    4   47   21 o   15.003   3.7357   1.1198   1.2561   3.8492   1.7019  -6.5710   4.7954   18.146   4.6645   11.860   5.8366 6.286246 7.471485 
1 1 1    4   47   22 o   18.370   3.7985   3.6551   1.2297   5.5419   1.6159  -2.3531   5.1456   22.639   3.5688   14.100   6.7065 8.538696 7.596951 
1 1 1    4   47   23 o   8.8477   3.1017  -2.6035   1.0293  -1.9261   1.4469  -4.2731   3.5666   7.0606   3.4084   10.635   5.1831 -3.574161 6.203348 
1 1 1    4   47   24 o   17.755   4.1913   3.9196   1.2625   4.5588   1.8708   2.5928   3.8830   19.436   4.8284   16.073   6.8523 3.362289 8.382552 
1 1 1    4   47   25 o   14.817   4.4529   2.6143   1.4254   2.6143   1.4254  ?   ?    14.817   4.4529  ?   ?       ?      ? 
1 1 1    4   47   26 o   24.753   4.6114   8.7021   1.4965   8.6907   2.0951   8.7306   5.2378   27.842   3.7625   21.665   8.4205 6.177412 9.222855 
1 1 1    4   48    0 f   13.106   3.1225   1.8278   0.8079   1.8278   0.8079  ?   ?    13.106   3.1225  ?   ?       ?      ? 
1 1 1    4   48    1 o   34.444   1.4404   11.925   0.9923   11.925   0.9923  ?   ?    34.444   1.4404  ?   ?       ?      ? 
1 1 1    4   48    2 o   14.201   3.0022   2.1381   0.8264   2.1381   0.8264  ?   ?    14.201   3.0022  ?   ?       ?      ? 
1 1 1    4   48    3 o   27.726   1.6841   7.7445   0.9339   7.7445   0.9339  ?   ?    27.726   1.6841  ?   ?       ?      ? 
1 1 1    4   48    4 o   19.449   3.5439   4.1427   0.7529   4.4605   0.9830   3.1027   3.2164   20.965   2.3445   17.933   6.6887 3.032511 7.087711 
1 1 1    4   48    5 o   14.730   3.6874   1.8989   0.8625   2.3654   1.1766   0.6175   3.2317   14.801   3.9141   14.659   6.2503 0.1423111 7.374736 
1 1 1    4   48    6 o   15.908   4.2260   1.9115   1.1053   0.6636   1.6005   4.6971   3.5727   11.228   4.5556   20.588   7.1191 -9.359259 8.451945 
1 1 1    4   48    7 o   18.357   3.9150   3.2335   0.8111   2.8078   1.0537   4.6571   3.5236   16.218   3.3616   20.496   7.0717 -4.278360 7.830014 
1 1 1    4   48    8 o   13.726   3.7744   1.4108   0.8189   1.4193   1.0936   1.3855   3.2594   11.878   3.9425   15.574   6.4374 -3.696257 7.548800 
1 1 1    4   48    9 o   17.739   4.3311   2.7718   0.9051   2.1043   1.1520   5.2193   4.2240   13.974   3.9479   21.504   7.7103 -7.529791 8.662232 
1 1 1    4   48   10 o   17.389   4.5418   2.4592   0.9252   1.7295   1.1489   5.4774   4.7524   12.824   4.0273   21.953   8.1419 -9.128607 9.083521 
1 1 1    4   48   11 o   28.373   4.2221   8.5942   1.0780   8.1009   1.3885   10.307   4.8200   28.179   2.4638   28.567   8.0768 -0.3886642 8.444260 
1 1 1    4   48   12 o   16.804   4.0808   2.6853   0.9438   1.9231   1.3087   4.6571   3.3853   13.478   4.3065   20.131   6.9329 -6.653194 8.161572 
1 1 1    4   48   13 o   14.334   4.0906   1.4833   1.0016   1.4469   1.3486   1.5882   3.8922   12.256   4.3604   16.412   6.9224 -4.155484 8.181220 
1 1 1    4   48   14 o   18.180   4.8024   2.7691   1.0850   1.4868   1.3732   7.5971   5.1702   12.356   4.3996   24.003   8.5378 -11.64656 9.604712 
1 1 1    4   48   15 o   33.641   4.1351   13.247   1.2804   13.471   1.7295   12.611   4.9306   36.262   2.3848   31.021   7.9189 5.240307 8.270211 
1 1 1    4   48   16 o   22.504   4.0132   6.4333   1.1468   7.7445   1.5176   2.3777   4.6940   27.348   2.7745   17.660   7.5315 9.687704 8.026351 
1 1 1    4   48   17 o   18.161   4.3924   3.4240   1.2680   4.2332   1.6589   0.7987   5.3821   19.371   4.3835   16.951   7.6130 2.420656 8.784799 
1 1 1    4   48   18 o   15.652   4.4607   1.9540   1.2879   2.4299   1.7142   0.5161   5.1794   14.823   4.9359   16.481   7.4315 -1.657467 8.921386 
1 1 1    4   48   19 o   19.656   3.9671   4.5791   1.1650   5.6924   1.5483   1.1950   4.7063   23.140   3.3454   16.172   7.1945 6.968315 7.934300 
1 1 1    4   48   20 o   20.328   3.5699   4.6212   1.3706   8.1838   1.8371  -5.8460   5.3975   27.705   3.3154   12.951   6.3233 14.75450 7.139750 
1 1 1    4   48   21 o   14.735   4.3537   1.7591   1.3463   2.1105   1.8893   0.8878   4.6848   13.958   5.1414   15.512   7.0273 -1.553647 8.707312 
1 1 1    4   48   22 o   14.459   4.1648   1.3177   1.3099   2.6542   1.7265  -2.8846   5.4282   14.981   4.9536   13.937   6.6966 1.044225 8.329633 
1 1 1    4   48   23 o   15.831   4.7511   2.2253   1.4742   2.5590   1.8524   0.9247   7.2192   14.724   5.1229   16.939   8.0030 -2.214711 9.502196 
1 1 1    4   48   24 o   24.891   3.8815   6.9366   1.9323   6.9366   1.9323  ?   ?    24.891   3.8815  ?   ?       ?      ? 
1 1 1    4   48   25 o   13.777   4.9970   2.2241   1.7787   2.2241   1.7787  ?   ?    13.777   4.9970  ?   ?       ?      ? 
1 1 1    4   49    0 o   10.310   3.2995   1.0783   0.7680   1.0783   0.7680  ?   ?    10.310   3.2995  ?   ?       ?      ? 
1 1 1    4   49    1 o   22.179   1.9807   4.9736   0.8786   4.9736   0.8786  ?   ?    22.179   1.9807  ?   ?       ?      ? 
1 1 1    4   49    2 o   7.6221   3.3995  -0.3779   1.0568  -0.3779   1.0568  ?   ?    7.6221   3.3995  ?   ?       ?      ? 
1 1 1    4   49    3 o   13.451   3.0796   1.9292   0.8110   1.9292   0.8110  ?   ?    13.451   3.0796  ?   ?       ?      ? 
1 1 1    4   49    4 o   15.880   4.0151   1.8180   0.7348   0.8940   0.9216   5.4528   3.6250   10.011   3.6003   21.749   7.1778 -11.73847 8.030138 
1 1 1    4   49    5 o   13.430   3.4812   1.3466   0.7552   1.9630   0.9800  -0.7250   3.2932   13.511   3.5718   13.350   5.9764 0.1608887 6.962359 
1 1 1    4   49    6 o   18.974   4.2286   3.2515   0.9322   2.1074   1.2257   6.8843   3.8922   14.004   4.1104   23.945   7.3912 -9.941440 8.457263 
1 1 1    4   49    7 o   17.594   4.0600   2.5441   0.8352   1.2995   1.0844   6.7154   3.6342   11.491   3.9259   23.696   7.1078 -12.20468 8.119953 
1 1 1    4   49    8 o   16.806   3.9759   2.3286   0.8561   1.0414   1.1459   6.1317   3.3853   10.897   4.0050   22.714   6.8696 -11.81730 7.951824 
1 1 1    4   49    9 o   12.853   3.7205   0.9175   0.8933   1.3210   1.2073  -0.2304   3.4345   11.729   4.1304   13.976   6.1895 -2.246589 7.441083 
1 1 1    4   49   10 o   12.820   3.9565   0.5754   0.9491   0.5929   1.2442   0.5192   4.0028   10.070   4.0449   15.570   6.8011 -5.499890 7.913060 
1 1 1    4   49   11 o   14.227   3.9836   1.4843   0.9177   1.7295   1.1889   0.6543   4.0243   12.804   4.1060   15.649   6.8277 -2.845263 7.967247 
1 1 1    4   49   12 o   9.4139   3.3355  -2.8927   1.0527  -1.9261   1.3885  -5.9228   4.3530   6.9992   3.3689   11.829   5.7579 -4.829401 6.671097 
1 1 1    4   49   13 o   21.494   4.2550   4.9412   1.0423   4.5097   1.3701   6.3130   4.3561   20.757   3.3003   22.231   7.8440 -1.474112 8.510003 
1 1 1    4   49   14 o   14.562   4.1198   1.6412   1.0814   1.9108   1.4715   0.8940   4.0796   13.461   4.5732   15.664   6.8539 -2.202376 8.239537 
1 1 1    4   49   15 o   10.323   3.5029  -2.1234   1.1518  -0.4823   1.5391  -7.0042   4.5773   9.0585   4.0697   11.587   5.7024 -2.528913 7.005701 
1 1 1    4   49   16 o   15.637   4.5644   1.9104   1.1649   1.7818   1.4899   2.3716   5.3391   13.131   4.5919   18.143   7.8899 -5.011419 9.128892 
1 1 1    4   49   17 o   12.552   4.0765  -0.1204   1.2311   0.0154   1.6742  -0.4977   4.6510   10.102   4.4058   15.002   6.8601 -4.899096 8.153040 
1 1 1    4   49   18 o   16.546   4.6743   2.0810   1.2506   0.0922   1.6896   7.7476   4.8138   10.196   4.4364   22.896   8.2289 -12.69934 9.348545 
1 1 1    4   49   19 o   26.697   4.7681   9.1285   1.4283   8.8965   1.9046   9.8242   5.7108   28.877   3.2978   24.517   8.9478 4.360312 9.536189 
1 1 1    4   49   20 o   14.703   4.6755   1.3967   1.4051   1.0383   1.8155   2.6235   6.2147   11.823   4.8331   17.584   8.0052 -5.761384 9.351088 
1 1 1    4   49   21 o   11.725   3.8362  -0.4920   1.1975   0.4516   1.5944  -3.3393   4.8107   10.404   4.4115   13.046   6.2772 -2.641239 7.672359 
1 1 1    4   49   22 o   17.967   4.0839   3.7509   1.4346   3.7509   1.4346  ?   ?    17.967   4.0839  ?   ?       ?      ? 
1 1 1    4   49   23 o   14.782   4.4740   1.9759   1.4395   2.0029   2.0091   1.9077   5.0780   13.596   5.2294   15.968   7.2608 -2.372732 8.947912 
1 1 1    4   49   24 o   11.547   4.9319   0.7956   2.0183   0.7956   2.0183  ?   ?    11.547   4.9319  ?   ?       ?      ? 
1 1 1    4   50    0 o   9.5393   3.8118   0.5345   1.0967   0.5345   1.0967  ?   ?    9.5393   3.8118  ?   ?       ?      ? 
1 1 1    4   50    1 o   5.7252   2.8053  -2.0797   1.0875  -2.0797   1.0875  ?   ?    5.7252   2.8053  ?   ?       ?      ? 
1 1 1    4   50    2 o   12.506   3.3560   1.6773   0.8571   1.6773   0.8571  ?   ?    12.506   3.3560  ?   ?       ?      ? 
1 1 1    4   50    3 o   12.579   3.5316   1.6957   0.9247   1.6957   0.9247  ?   ?    12.579   3.5316  ?   ?       ?      ? 
1 1 1    4   50    4 o   12.229   3.6325   1.5882   0.9523   1.5882   0.9523  ?   ?    12.229   3.6325  ?   ?       ?      ? 
1 1 1    4   50    5 o   12.257   3.8564  -0.0221   1.1105  -0.1321   1.6189   0.2181   3.5359   9.9193   4.3292   14.594   6.3833 -4.674462 7.712880 
1 1 1    4   50    6 o   13.974   3.4358   1.5036   0.8236   2.5190   1.0813  -1.7418   3.4560   15.242   3.6002   12.705   5.8529 2.537105 6.871521 
1 1 1    4   50    7 o   15.291   4.1311   1.9722   0.9367   1.6466   1.2442   2.9645   3.7908   12.646   4.2051   17.936   7.1121 -5.290517 8.262233 
1 1 1    4   50    8 o   15.683   3.6810   2.3516   0.8949   3.0751   1.1919   0.1720   3.5912   16.824   3.6451   14.542   6.3963 2.282145 7.361996 
1 1 1    4   50    9 o   14.413   4.3097   1.2589   1.0222   0.9861   1.3148   2.2118   4.5926   11.072   4.2383   17.753   7.5054 -6.680724 8.619409 
1 1 1    4   50   10 o   17.300   4.4440   2.7591   0.9557   2.4115   1.1919   4.1656   4.8230   14.791   3.9525   19.808   7.9609 -5.017534 8.888047 
1 1 1    4   50   11 f   24.597   4.3105   7.5809   1.0691   8.2330   1.3486   5.0872   5.1579   28.348   2.3786   20.846   8.2864 7.502251 8.621033 
1 1 1    4   50   12 o   16.669   4.2062   2.7311   1.1140   3.1949   1.4868   1.3455   4.4421   16.843   4.3752   16.494   7.1851 0.3487568 8.412421 
1 1 1    4   50   13 o   13.634   4.2455   0.8550   1.0706   0.7219   1.3824   1.3117   4.7462   10.586   4.2589   16.683   7.3456 -6.097226 8.490909 
1 1 1    4   50   14 o   24.953   4.3769   6.2468   1.1472   4.4544   1.5145   11.846   4.7309   20.112   3.9045   29.793   7.8348 -9.681108 8.753768 
1 1 1    4   50   15 o   11.359   3.8996  -1.0312   1.0650  -0.7219   1.3425  -2.2180   5.1517   8.0839   3.6921   14.634   6.8700 -6.550623 7.799270 
1 1 1    4   50   16 o   17.082   4.4836   3.1225   1.2192   3.0075   1.6558   3.4437   4.6234   16.094   4.7917   18.071   7.5796 -1.976480 8.967219 
1 1 1    4   50   17 o   11.689   3.5892  -0.1136   0.9959   1.2503   1.2933  -4.6817   4.3315   11.448   4.2471   11.930   5.7873 -0.4823341 7.178466 
1 1 1    4   50   18 o   10.980   3.8277  -2.1931   1.3301  -1.6896   1.7787  -3.6864   5.2746   8.3598   3.9604   13.601   6.5513 -5.240811 7.655319 
1 1 1    4   50   19 o   12.958   5.0004   1.6804   1.8401   1.6804   1.8401  ?   ?    12.958   5.0004  ?   ?       ?      ? 
1 1 1    4   50   20 o   18.588   4.6050   4.2691   1.3860   4.4298   1.9016   3.8369   5.1118   19.156   4.9344   18.021   7.7766 1.135212 9.209973 
1 1 1    4   50   21 o   10.895   3.5977  -2.7133   1.3790   0.5837   1.8217 -12.9823   5.6740   10.998   4.6911   10.793   5.4559 0.2044735 7.195350 
1 1 1    4   50   22 o   19.776   4.7449   4.7616   1.8555   4.7616   1.8555  ?   ?    19.776   4.7449  ?   ?       ?      ? 
1 1 1    4   50   23 o   9.3350   4.0747   0.1444   1.4346   0.1444   1.4346  ?   ?    9.3350   4.0747  ?   ?       ?      ? 
1 1 1    4   51    0 o   8.7229   3.2602   0.6175   0.7649   0.6175   0.7649  ?   ?    8.7229   3.2602  ?   ?       ?      ? 
1 1 1    4   51    1 o   12.853   3.1995   1.7787   0.8202   1.7787   0.8202  ?   ?    12.853   3.1995  ?   ?       ?      ? 
1 1 1    4   51    2 o   13.281   3.3146   1.9046   0.8786   1.9046   0.8786  ?   ?    13.281   3.3146  ?   ?       ?      ? 
1 1 1    4   51    3 o   10.950   3.6312   1.2134   0.9277   1.2134   0.9277  ?   ?    10.950   3.6312  ?   ?       ?      ? 
1 1 1    4   51    4 o   11.895   3.6529   1.4991   0.9523   1.4991   0.9523  ?   ?    11.895   3.6529  ?   ?       ?      ? 
1 1 1    4   51    5 o   23.370   3.8841   5.9037   0.9030   5.6371   1.1827   6.7645   3.8185   23.453   2.5214   23.287   7.3476 0.1666660 7.768188 
1 1 1    4   51    6 o   38.309   3.5053   15.709   1.1256   15.268   1.4592   17.197   4.9244   38.798   1.8805   37.820   6.7537 0.9778709 7.010629 
1 1 1    4   51    7 o   11.954   3.9575  -0.6568   1.1157   0.0614   1.4285  -3.2195   5.0964   9.5701   4.1202   14.337   6.7581 -4.767125 7.915081 
1 1 1    4   51    8 o   11.799   3.6645  -0.7334   1.0548   1.1950   1.3363  -7.9595   5.0074   11.567   4.3119   12.032   5.9264 -0.4650955 7.329035 
1 1 1    4   51    9 o   16.435   4.2251   1.5511   1.1042  -0.7711   1.5299   7.5755   3.9690   8.6938   3.9616   24.177   7.4640 -15.48337 8.450171 
1 1 1    4   51   10 f   9.2490   3.2174  -2.8088   1.0786  -1.5852   1.4899  -6.0180   3.9076   7.6448   3.6231   10.853   5.3178 -3.208291 6.434723 
1 1 1    4   51   11 o   16.458   4.3808   2.6092   1.0694   2.2886   1.4131   3.6065   4.3960   14.358   4.4579   18.558   7.5426 -4.199694 8.761514 
1 1 1    4   51   12 o   18.217   4.9829   2.6331   1.2038   0.8079   1.5329   9.3082   5.6064   11.118   4.4798   25.316   8.9022 -14.19811 9.965830 
1 1 1    4   51   13 o   12.261   4.0261  -0.8204   1.1291  -2.0183   1.5391   2.4791   4.2394   7.3969   3.5571   17.124   7.2238 -9.727533 8.052125 
1 1 1    4   51   14 o   20.435   4.9718   4.0742   1.1848   2.0736   1.5145   11.265   5.4436   13.746   4.6396   27.124   8.7948 -13.37809 9.943553 
1 1 1    4   51   15 o   16.657   4.0795   2.6255   1.2419   4.0489   1.6282  -1.9507   5.2347   18.742   4.4119   14.572   6.8632 4.169252 8.158907 
1 1 1    4   51   16 o   13.205   4.8623   1.8063   1.6896   1.8063   1.6896  ?   ?    13.205   4.8623  ?   ?       ?      ? 
1 1 1    4   51   17 o   16.417   4.7641   3.2225   1.6558   3.2225   1.6558  ?   ?    16.417   4.7641  ?   ?       ?      ? 
1 1 1    4   51   18 o   16.231   5.2779   3.2072   1.9599   3.2072   1.9599  ?   ?    16.231   5.2779  ?   ?       ?      ? 
1 1 1    4   51   19 o   12.585   4.6476   1.6620   1.5452   1.6620   1.5452  ?   ?    12.585   4.6476  ?   ?       ?      ? 
1 1 1    4   51   20 o   11.773   4.9763   0.8694   2.0183   0.8694   2.0183  ?   ?    11.773   4.9763  ?   ?       ?      ? 
1 1 1    4   51   21 o   10.784   4.5909   0.5837   1.7388   0.5837   1.7388  ?   ?    10.784   4.5909  ?   ?       ?      ? 
1 1 1    4   52    0 o   13.366   3.2173   1.9354   0.8509   1.9354   0.8509  ?   ?    13.366   3.2173  ?   ?       ?      ? 
1 1 1    4   52    1 o   22.323   2.2225   5.0872   0.9923   5.0872   0.9923  ?   ?    22.323   2.2225  ?   ?       ?      ? 
1 1 1    4   52    2 o   24.144   1.9404   5.9228   0.9370   5.9228   0.9370  ?   ?    24.144   1.9404  ?   ?       ?      ? 
1 1 1    4   52    3 o   22.126   2.3325   5.0104   1.0322   5.0104   1.0322  ?   ?    22.126   2.3325  ?   ?       ?      ? 
1 1 1    4   52    4 o   17.624   2.6931   3.2041   0.9492   3.2041   0.9492  ?   ?    17.624   2.6931  ?   ?       ?      ? 
1 1 1    4   52    5 o   11.015   3.9109   1.1674   1.0844   1.1674   1.0844  ?   ?    11.015   3.9109  ?   ?       ?      ? 
1 1 1    4   52    6 o   16.068   4.1679   2.2734   0.8367   1.5729   1.0660   4.8292   3.8891   12.158   3.8869   19.977   7.3742 -7.819339 8.335841 
1 1 1    4   52    7 o   17.721   4.3950   2.6018   0.9717   0.9646   1.2595   8.1285   4.2516   10.822   4.1466   24.619   7.7504 -13.79628 8.789965 
1 1 1    4   52    8 f   13.233   4.0154   0.9175   1.0394   0.9062   1.4100   0.9492   3.9537   11.025   4.3483   15.440   6.7517 -4.414552 8.030790 
1 1 1    4   52    9 f   12.937   4.1205   0.0259   1.3234  -0.0184   1.9292   0.1229   4.2148   10.781   4.7153   15.093   6.7587 -4.311829 8.241021 
1 1 1    4   52   10 o   19.456   4.7334   3.8152   1.1099   2.7740   1.4254   7.4772   5.0135   15.679   4.3792   23.233   8.3930 -7.553596 9.466813 
1 1 1    4   52   11 o   20.544   4.4651   4.8344   1.2190   5.2009   1.5483   3.4775   5.7323   22.103   3.5024   18.986   8.2146 3.117500 8.930111 
1 1 1    4   52   12 f   13.876   3.8931   0.9472   1.2068   2.5897   1.6742  -3.2932   4.3223   15.058   4.8770   12.694   6.0696 2.363256 7.786161 
1 1 1    4   52   13 o   18.991   3.9023   4.4064   1.1364   5.3268   1.6497   2.3685   3.6526   21.849   3.9171   16.133   6.7504 5.715870 7.804618 
1 1 1    4   52   14 o   13.189   4.1437   0.6472   1.2061   0.9462   1.6128  -0.2396   4.7831   11.380   4.5911   14.998   6.8995 -3.618510 8.287438 
1 1 1    4   52   15 o   14.307   4.9686   2.3347   1.7418   2.3347   1.7418  ?   ?    14.307   4.9686  ?   ?       ?      ? 
1 1 1    4   52   16 o   16.603   4.9917   3.3515   1.7910   3.3515   1.7910  ?   ?    16.603   4.9917  ?   ?       ?      ? 
1 1 1    4   52   17 o   17.834   4.7282   3.8001   1.7142   3.8001   1.7142  ?   ?    17.834   4.7282  ?   ?       ?      ? 
1 1 1    4   52   18 f   10.078   4.5819  -0.4884   2.0214  -0.4884   2.0214  ?   ?    10.078   4.5819  ?   ?       ?      ? 
1 1 1    4   52   19 o   17.687   5.0912   3.9137   1.8985   3.9137   1.8985  ?   ?    17.687   5.0912  ?   ?       ?      ? 
1 1 1    4   52   20 o   21.063   6.0702   6.0826   2.6972   6.0826   2.6972  ?   ?    21.063   6.0702  ?   ?       ?      ? 
1 1 1    4   53    0 o   8.7443   3.7060   0.1659   1.1244   0.1659   1.1244  ?   ?    8.7443   3.7060  ?   ?       ?      ? 
1 1 1    4   53    1 o   10.141   3.4462   1.0291   0.8356   1.0291   0.8356  ?   ?    10.141   3.4462  ?   ?       ?      ? 
1 1 1    4   53    2 o   20.875   2.3105   4.4698   0.9646   4.4698   0.9646  ?   ?    20.875   2.3105  ?   ?       ?      ? 
1 1 1    4   53    3 o   7.2224   3.3243  -0.7342   1.1121  -0.7342   1.1121  ?   ?    7.2224   3.3243  ?   ?       ?      ? 
1 1 1    4   53    4 o   14.177   3.6835   2.2180   1.0537   2.2180   1.0537  ?   ?    14.177   3.6835  ?   ?       ?      ? 
1 1 1    4   53    5 o   10.886   3.9014   1.1305   1.0813   1.1305   1.0813  ?   ?    10.886   3.9014  ?   ?       ?      ? 
1 1 1    4   53    6 o   26.533   2.3735   7.2284   1.2595   7.2284   1.2595  ?   ?    26.533   2.3735  ?   ?       ?      ? 
1 1 1    4   53    7 o   15.863   4.5735   2.0764   1.3987   1.0076   2.0859   4.2516   4.2455   12.574   5.1671   19.153   7.5478 -6.578692 9.147027 
1 1 1    4   53    8 o   12.188   4.0002  -0.7133   1.3553  -0.4792   1.9599  -1.2380   4.3930   10.215   4.5907   14.162   6.5523 -3.946819 8.000443 
1 1 1    4   53    9 o   13.196   4.3083  -0.1406   1.4350  -0.1782   1.9876  -0.0430   5.1610   10.614   4.7034   15.777   7.2197 -5.163866 8.616626 
1 1 1    4   53   10 o   19.002   4.4319   4.0912   1.1327   3.3055   1.5606   6.1716   4.1318   16.885   4.5273   21.120   7.6204 -4.234499 8.863811 
1 1 1    4   53   11 o   16.673   4.4545   2.8092   1.1311   1.6527   1.5606   5.8552   4.1103   12.752   4.6752   20.594   7.5837 -7.841351 8.909006 
1 1 1    4   53   12 o   15.609   4.0045   1.7417   1.2383   3.5912   1.5790  -4.9797   5.7385   17.557   4.4811   13.662   6.6380 3.895402 8.008934 
1 1 1    4   53   13 o   39.263   3.2353   12.164   1.2776   1.6650   1.6435   48.823   5.7385   12.772   4.7778   65.754   4.3636 -52.98219 6.470605 
1 1 1    4   53   14 o   12.506   3.9441   0.5190   1.1607   0.8264   1.5974  -0.2980   4.2455   11.016   4.5235   13.995   6.4624 -2.979566 7.888258 
1 1 1    4   53   15 o   23.645   4.3550   7.6040   1.2924   8.3866   1.6865   5.0381   5.5296   28.110   2.9999   19.181   8.1770 8.929073 8.709961 
1 1 1    4   53   16 o   10.865   4.5979   0.6052   1.7265   0.6052   1.7265  ?   ?    10.865   4.5979  ?   ?       ?      ? 
1 1 1    4   53   17 o   13.079   4.9760   1.8186   1.8033   1.8186   1.8033  ?   ?    13.079   4.9760  ?   ?       ?      ? 
1 1 1    4   53   18 o   12.192   4.9509   1.2933   1.8924   1.2933   1.8924  ?   ?    12.192   4.9509  ?   ?       ?      ? 
1 1 1    4   53   19 o   6.2425   3.0798  -2.7034   1.3978  -2.7034   1.3978  ?   ?    6.2425   3.0798  ?   ?       ?      ? 
1 1 1    4   54    0 o   15.513   2.8704   2.5774   0.8571   2.5774   0.8571  ?   ?    15.513   2.8704  ?   ?       ?      ? 
1 1 1    4   54    1 o   20.538   2.1390   4.3162   0.8786   4.3162   0.8786  ?   ?    20.538   2.1390  ?   ?       ?      ? 
1 1 1    4   54    2 o   6.7126   3.2061  -1.4346   1.1981  -1.4346   1.1981  ?   ?    6.7126   3.2061  ?   ?       ?      ? 
1 1 1    4   54    3 o   29.423   2.0725   8.8535   1.2196   8.8535   1.2196  ?   ?    29.423   2.0725  ?   ?       ?      ? 
1 1 1    4   54    4 o   10.755   3.7486   1.1581   0.9923   1.1581   0.9923  ?   ?    10.755   3.7486  ?   ?       ?      ? 
1 1 1    4   54    5 o   13.290   3.7018   1.9630   1.0199   1.9630   1.0199  ?   ?    13.290   3.7018  ?   ?       ?      ? 
1 1 1    4   54    6 o   11.796   3.9425   1.4776   1.0936   1.4776   1.0936  ?   ?    11.796   3.9425  ?   ?       ?      ? 
1 1 1    4   54    7 o   18.631   4.1577   3.9957   1.1259   4.6264   1.4531   1.8248   5.0012   20.453   3.6868   16.809   7.4534 3.644197 8.315376 
1 1 1    4   54    8 o   18.747   4.1273   4.0964   1.0444   3.9905   1.4254   4.3868   3.9076   18.842   3.9131   18.652   7.2682 0.1900368 8.254663 
1 1 1    4   54    9 o   15.081   3.6571   2.1851   1.0625   3.5451   1.5544  -0.7526   3.3577   17.472   4.4382   12.690   5.8139 4.781183 7.314285 
1 1 1    4   54   10 o   14.260   3.7538   1.4428   1.0769   2.8907   1.4254  -3.0321   4.4052   15.769   4.3710   12.751   6.1039 3.018079 7.507529 
1 1 1    4   54   11 o   25.640   3.1391   7.0318   1.6097   7.0318   1.6097  ?   ?    25.640   3.1391  ?   ?       ?      ? 
1 1 1    4   54   12 o   20.690   3.9210   4.8568   1.5636   4.8568   1.5636  ?   ?    20.690   3.9210  ?   ?       ?      ? 
1 1 1    4   54   13 o   16.852   4.8335   3.4068   1.7142   3.4068   1.7142  ?   ?    16.852   4.8335  ?   ?       ?      ? 
1 1 1    4   54   14 o   10.744   3.2769   0.3526   0.9087  -0.1843   2.0920   0.7649   1.6067   10.600   4.7539   10.888   4.5113 -0.2880507 6.553774 
1 1 1    4   54   15 o   9.3558   4.3692  -1.1612   2.0122  -1.1612   2.0122  ?   ?    9.3558   4.3692  ?   ?       ?      ? 
1 1 1    4   54   16 o   7.2560   3.4945  -1.8555   1.4991  -1.8555   1.4991  ?   ?    7.2560   3.4945  ?   ?       ?      ? 
1 1 1    4   54   17 o   8.4018   3.8590  -0.6666   1.4899  -0.6666   1.4899  ?   ?    8.4018   3.8590  ?   ?       ?      ? 
1 1 1    4   55    0 o   13.264   3.0790   1.9261   0.8018   1.9261   0.8018  ?   ?    13.264   3.0790  ?   ?       ?      ? 
1 1 1    4   55    1 o   13.227   3.3413   1.9354   0.8847   1.9354   0.8847  ?   ?    13.227   3.3413  ?   ?       ?      ? 
1 1 1    4   55    2 o   27.502   1.9436   7.7353   1.0691   7.7353   1.0691  ?   ?    27.502   1.9436  ?   ?       ?      ? 
1 1 1    4   55    3 o   10.760   3.7749   1.1674   1.0076   1.1674   1.0076  ?   ?    10.760   3.7749  ?   ?       ?      ? 
1 1 1    4   55    4 o   19.400   2.5811   3.9168   1.0015   3.9168   1.0015  ?   ?    19.400   2.5811  ?   ?       ?      ? 
1 1 1    4   55    5 o   12.462   3.8388   1.7203   1.0506   1.7203   1.0506  ?   ?    12.462   3.8388  ?   ?       ?      ? 
1 1 1    4   55    6 o   11.717   4.0190   1.4531   1.1366   1.4531   1.1366  ?   ?    11.717   4.0190  ?   ?       ?      ? 
1 1 1    4   55    7 o   11.936   4.0464   1.5360   1.1520   1.5360   1.1520  ?   ?    11.936   4.0464  ?   ?       ?      ? 
1 1 1    4   55    8 o   9.5864   4.3471  -0.4915   1.7971  -0.4915   1.7971  ?   ?    9.5864   4.3471  ?   ?       ?      ? 
1 1 1    4   55    9 f   12.326   4.1379  -0.4603   1.1902  -1.4930   1.5821   2.6757   4.8046   7.8962   3.7381   16.756   7.3835 -8.860149 8.275867 
1 1 1    4   55   10 o   18.804   4.4841   4.1533   1.6650   4.1533   1.6650  ?   ?    18.804   4.4841  ?   ?       ?      ? 
1 1 1    4   55   11 o   13.661   5.0426   2.0337   1.8186   2.0337   1.8186  ?   ?    13.661   5.0426  ?   ?       ?      ? 
1 1 1    4   55   12 o   26.447   3.2175   7.5540   1.7019   7.5540   1.7019  ?   ?    26.447   3.2175  ?   ?       ?      ? 
1 1 1    4   55   13 o   9.3259   4.2476  -0.5591   1.7541  -0.5591   1.7541  ?   ?    9.3259   4.2476  ?   ?       ?      ? 
1 1 1    4   55   14 o   10.233   4.4316   0.3041   1.6712   0.3041   1.6712  ?   ?    10.233   4.4316  ?   ?       ?      ? 
1 1 1    4   55   15 o   9.4845   3.1330  -1.2125   1.0494  -0.6113   2.0122  -1.8678   2.1934   9.8386   4.5046   9.1305   4.3555 0.7081585 6.265926 
1 1 1    4   56    0 o   18.237   2.2909   3.4468   0.8356   3.4468   0.8356  ?   ?    18.237   2.2909  ?   ?       ?      ? 
1 1 1    4   56    1 o   18.860   2.3374   3.6925   0.8817   3.6925   0.8817  ?   ?    18.860   2.3374  ?   ?       ?      ? 
1 1 1    4   56    2 o   9.8203   3.6770   0.8786   0.9738   0.8786   0.9738  ?   ?    9.8203   3.6770  ?   ?       ?      ? 
1 1 1    4   56    3 o   12.829   3.5782   1.8555   0.9523   1.8555   0.9523  ?   ?    12.829   3.5782  ?   ?       ?      ? 
1 1 1    4   56    4 o   9.3724   3.7165   0.6513   1.0353   0.6513   1.0353  ?   ?    9.3724   3.7165  ?   ?       ?      ? 
1 1 1    4   56    5 o   15.428   3.6388   2.6941   1.1059   2.6941   1.1059  ?   ?    15.428   3.6388  ?   ?       ?      ? 
1 1 1    4   56    6 o   10.204   4.0819   0.7680   1.2595   0.7680   1.2595  ?   ?    10.204   4.0819  ?   ?       ?      ? 
1 1 1    4   56    7 o   9.9273   4.1058   0.5468   1.3271   0.5468   1.3271  ?   ?    9.9273   4.1058  ?   ?       ?      ? 
1 1 1    4   56    8 f   14.072   4.3641   2.2979   1.3548   2.2979   1.3548  ?   ?    14.072   4.3641  ?   ?       ?      ? 
1 1 1    4   56    9 o   11.166   4.3135   1.1489   1.3701   1.1489   1.3701  ?   ?    11.166   4.3135  ?   ?       ?      ? 
1 1 1    4   56   10 o   13.599   5.0888   2.0521   1.8647   2.0521   1.8647  ?   ?    13.599   5.0888  ?   ?       ?      ? 
1 1 1    4   56   11 o   18.337   6.0777   4.5251   2.5989   4.5251   2.5989  ?   ?    18.337   6.0777  ?   ?       ?      ? 
1 1 1    4   56   12 o   12.981   5.5475   1.2073   2.5559   1.2073   2.5559  ?   ?    12.981   5.5475  ?   ?       ?      ? 
1 1 1    4   56   13 o   8.8775   4.1607  -1.1827   1.8616  -1.1827   1.8616  ?   ?    8.8775   4.1607  ?   ?       ?      ? 
1 1 1    4   57    0 o   15.303   2.4391   2.4392   0.7465   2.4392   0.7465  ?   ?    15.303   2.4391  ?   ?       ?      ? 
1 1 1    4   57    1 o   13.816   3.1198   2.1105   0.8417   2.1105   0.8417  ?   ?    13.816   3.1198  ?   ?       ?      ? 
1 1 1    4   57    2 o   15.692   3.1453   2.7126   0.9523   2.7126   0.9523  ?   ?    15.692   3.1453  ?   ?       ?      ? 
1 1 1    4   57    3 o   12.587   4.0305   1.7848   1.1459   1.7848   1.1459  ?   ?    12.587   4.0305  ?   ?       ?      ? 
1 1 1    4   57    4 o   11.568   4.1948   1.3855   1.2534   1.3855   1.2534  ?   ?    11.568   4.1948  ?   ?       ?      ? 
1 1 1    4   57    5 f   11.157   4.4034   1.0844   1.4469   1.0844   1.4469  ?   ?    11.157   4.4034  ?   ?       ?      ? 
1 1 1    4   57    6 f   12.149   4.3476   1.5944   1.3425   1.5944   1.3425  ?   ?    12.149   4.3476  ?   ?       ?      ? 
1 1 1    4   57    7 o   8.7042   4.1530  -1.8616   1.9968  -1.8616   1.9968  ?   ?    8.7042   4.1530  ?   ?       ?      ? 
1 1 1    4   57    8 o   9.0396   3.9254   0.1137   1.3179   0.1137   1.3179  ?   ?    9.0396   3.9254  ?   ?       ?      ? 
1 1 1    4   57    9 o   10.946   4.9273  -0.1290   2.2671  -0.1290   2.2671  ?   ?    10.946   4.9273  ?   ?       ?      ? 
1 1 1    4   57   10 o   19.386   4.8422   4.6571   1.8739   4.6571   1.8739  ?   ?    19.386   4.8422  ?   ?       ?      ? 
1 1 1    4   57   11 o   8.3351   4.0271  -2.3439   2.0337  -2.3439   2.0337  ?   ?    8.3351   4.0271  ?   ?       ?      ? 
1 1 1    4   58    0 o   9.7936   4.3358  -0.0369   1.6835  -0.0369   1.6835  ?   ?    9.7936   4.3358  ?   ?       ?      ? 
1 1 1    4   58    1 o   6.4265   3.1198  -1.8862   1.2626  -1.8862   1.2626  ?   ?    6.4265   3.1198  ?   ?       ?      ? 
1 1 1    4   58    2 o   7.9346   3.4521   0.0123   1.0230   0.0123   1.0230  ?   ?    7.9346   3.4521  ?   ?       ?      ? 
1 1 1    4   58    3 o   8.9978   4.0581  -0.3533   1.5452  -0.3533   1.5452  ?   ?    8.9978   4.0581  ?   ?       ?      ? 
1 1 1    4   58    4 o   8.2354   3.6345  -0.0983   1.1704  -0.0983   1.1704  ?   ?    8.2354   3.6345  ?   ?       ?      ? 
1 1 1    4   58    5 o   11.536   4.2576   1.3793   1.2964   1.3793   1.2964  ?   ?    11.536   4.2576  ?   ?       ?      ? 
1 1 1    4   58    6 o   10.076   4.4276   0.1475   1.7172   0.1475   1.7172  ?   ?    10.076   4.4276  ?   ?       ?      ? 
1 1 1    4   58    7 o   9.6489   4.3936  -0.4639   1.8739  -0.4639   1.8739  ?   ?    9.6489   4.3936  ?   ?       ?      ? 
1 1 1    4   59    0 o   14.137   5.7677   2.2118   2.5805   2.2118   2.5805  ?   ?    14.137   5.7677  ?   ?       ?      ? 
1 1 1    4   59    1 o   11.677   5.1734   0.4485   2.4023   0.4485   2.4023  ?   ?    11.677   5.1734  ?   ?       ?      ? 
1 1 1    5    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0    1 o  263.915   3.4345  697.104   18.122  697.104   18.122  697.104   18.122  263.915   3.4345  263.915   3.4345 0.000000 0.000000 
1 1 1    5    0    2 o  450.747   7.5701  2036.87   68.201  2036.87   68.201  2036.87   68.201  450.747   7.5701  450.747   7.5701 0.000000 0.000000 
1 1 1    5    0    3 o  326.501   4.0863  1067.06   26.674  1067.06   26.674  1067.06   26.674  326.501   4.0863  326.501   4.0863 0.000000 0.000000 
1 1 1    5    0    4 o   93.429   1.6270   87.377   3.0382   87.377   3.0382   87.377   3.0382   93.429   1.6270   93.429   1.6270 0.000000 0.000000 
1 1 1    5    0    5 o   54.656   1.2182   29.918   1.3302   29.918   1.3302   29.918   1.3302   54.656   1.2182   54.656   1.2182 0.000000 0.000000 
1 1 1    5    0    6 o  260.706   3.5642  680.282   18.576  680.282   18.576  680.282   18.576  260.706   3.5642  260.706   3.5642 0.000000 0.000000 
1 1 1    5    0    7 o   80.162   1.5053   64.331   2.4115   64.331   2.4115   64.331   2.4115   80.162   1.5053   80.162   1.5053 0.000000 0.000000 
1 1 1    5    0    8 o  313.682   3.9501  984.707   24.773  984.707   24.773  984.707   24.773  313.682   3.9501  313.682   3.9501 0.000000 0.000000 
1 1 1    5    0    9 o  392.721   4.7740  1543.52   37.485  1543.52   37.485  1543.52   37.485  392.721   4.7740  392.721   4.7740 0.000000 0.000000 
1 1 1    5    0   10 o  246.840   3.2345  609.703   15.962  609.703   15.962  609.703   15.962  246.840   3.2345  246.840   3.2345 0.000000 0.000000 
1 1 1    5    0   11 o  276.675   3.7228  766.049   20.592  766.049   20.592  766.049   20.592  276.675   3.7228  276.675   3.7228 0.000000 0.000000 
1 1 1    5    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   13 o   93.237   2.8543   87.186   5.3115   87.186   5.3115   87.186   5.3115   93.237   2.8543   93.237   2.8543 0.000000 0.000000 
1 1 1    5    0   14 o   25.742   1.8388   6.7277   0.9370   6.7277   0.9370   6.7277   0.9370   25.742   1.8388   25.742   1.8388 0.000000 0.000000 
1 1 1    5    0   15 o  359.515   4.5513  1293.68   32.714  1293.68   32.714  1293.68   32.714  359.515   4.5513  359.515   4.5513 0.000000 0.000000 
1 1 1    5    0   16 o   52.373   1.3481   27.485   1.4100   27.485   1.4100   27.485   1.4100   52.373   1.3481   52.373   1.3481 0.000000 0.000000 
1 1 1    5    0   17 o  195.907   2.7956  384.129   10.949  384.129   10.949  384.129   10.949  195.907   2.7956  195.907   2.7956 0.000000 0.000000 
1 1 1    5    0   18 o   65.233   1.8138   42.658   2.3624   42.658   2.3624   42.658   2.3624   65.233   1.8138   65.233   1.8138 0.000000 0.000000 
1 1 1    5    0   19 o  300.243   4.0949  902.811   24.579  902.811   24.579  902.811   24.579  300.243   4.0949  300.243   4.0949 0.000000 0.000000 
1 1 1    5    0   20 o  109.295   2.1042  119.620   4.5957  119.620   4.5957  119.620   4.5957  109.295   2.1042  109.295   2.1042 0.000000 0.000000 
1 1 1    5    0   21 o  160.699   2.3304  258.505   7.4865  258.505   7.4865  258.505   7.4865  160.699   2.3304  160.699   2.3304 0.000000 0.000000 
1 1 1    5    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   23 o  213.136   3.0282  454.883   12.902  454.883   12.902  454.883   12.902  213.136   3.0282  213.136   3.0282 0.000000 0.000000 
1 1 1    5    0   24 f   11.413   5.5455   1.9292   1.4715   1.9292   1.4715   1.9292   1.4715   11.413   5.5455   11.413   5.5455 0.000000 0.000000 
1 1 1    5    0   25 o   33.391   1.9223   11.265   1.2749   11.265   1.2749   11.265   1.2749   33.391   1.9223   33.391   1.9223 0.000000 0.000000 
1 1 1    5    0   26 o  170.900   2.5880  292.552   8.8412  292.552   8.8412  292.552   8.8412  170.900   2.5880  170.900   2.5880 0.000000 0.000000 
1 1 1    5    0   27 o   54.197   1.7070   29.479   1.8463   29.479   1.8463   29.479   1.8463   54.197   1.7070   54.197   1.7070 0.000000 0.000000 
1 1 1    5    0   28 o   10.700   5.3065   1.7050   1.3578   1.7050   1.3578   1.7050   1.3578   10.700   5.3065   10.700   5.3065 0.000000 0.000000 
1 1 1    5    0   29 o   16.223   4.2955   3.1365   1.2012   3.1365   1.2012   3.1365   1.2012   16.223   4.2955   16.223   4.2955 0.000000 0.000000 
1 1 1    5    0   30 o   46.614   1.8916   21.870   1.7572   21.870   1.7572   21.870   1.7572   46.614   1.8916   46.614   1.8916 0.000000 0.000000 
1 1 1    5    0   31 o   35.310   2.2994   12.660   1.6097   12.660   1.6097   12.660   1.6097   35.310   2.2994   35.310   2.2994 0.000000 0.000000 
1 1 1    5    0   32 o   73.856   1.9935   54.792   2.9399   54.792   2.9399   54.792   2.9399   73.856   1.9935   73.856   1.9935 0.000000 0.000000 
1 1 1    5    0   33 o   18.463   3.9412   3.8676   1.2780   3.8676   1.2780   3.8676   1.2780   18.463   3.9412   18.463   3.9412 0.000000 0.000000 
1 1 1    5    0   34 o   47.229   2.1133   22.530   1.9876   22.530   1.9876   22.530   1.9876   47.229   2.1133   47.229   2.1133 0.000000 0.000000 
1 1 1    5    0   35 o   47.580   1.9472   22.850   1.8463   22.850   1.8463   22.850   1.8463   47.580   1.9472   47.580   1.9472 0.000000 0.000000 
1 1 1    5    0   36 o   9.7458   5.0437   1.4500   1.2534   1.4500   1.2534   1.4500   1.2534   9.7458   5.0437   9.7458   5.0437 0.000000 0.000000 
1 1 1    5    0   37 o   54.500   2.3144   30.118   2.5129   30.118   2.5129   30.118   2.5129   54.500   2.3144   54.500   2.3144 0.000000 0.000000 
1 1 1    5    0   38 o   36.769   2.6081   13.895   1.8985   13.895   1.8985   13.895   1.8985   36.769   2.6081   36.769   2.6081 0.000000 0.000000 
1 1 1    5    0   39 o   5.9291   3.9024  -0.0553   1.1305  -0.0553   1.1305  -0.0553   1.1305   5.9291   3.9024   5.9291   3.9024 0.000000 0.000000 
1 1 1    5    0   40 o   8.9626   5.4955   0.9339   1.8493   0.9339   1.8493   0.9339   1.8493   8.9626   5.4955   8.9626   5.4955 0.000000 0.000000 
1 1 1    5    0   41 o   52.123   2.0699   27.651   2.1504   27.651   2.1504   27.651   2.1504   52.123   2.0699   52.123   2.0699 0.000000 0.000000 
1 1 1    5    0   42 o   10.163   5.9653   1.5821   2.0060   1.5821   2.0060   1.5821   2.0060   10.163   5.9653   10.163   5.9653 0.000000 0.000000 
1 1 1    5    0   43 o   10.592   6.3815   1.7418   2.3992   1.7418   2.3992   1.7418   2.3992   10.592   6.3815   10.592   6.3815 0.000000 0.000000 
1 1 1    5    1    0 o  438.413   7.4741   0.0000   0.0000  ?   ?   1928.21   65.535  ?   ?   438.413   7.4741      ?      ? 
1 1 1    5    1    1 o  444.684   7.3618  1983.64   65.473  1983.64   65.473  ?   ?   444.684   7.3618  ?   ?       ?      ? 
1 1 1    5    1    2 o  305.873   2.6846  936.403   11.611  938.833   23.043  933.933   23.406  306.276   3.7618  305.471   3.8311 0.8050232 5.369196 
1 1 1    5    1    3 o  216.585   2.0744  468.036   6.3380  431.674   12.024  508.569   13.403  207.715   2.8943  225.455   2.9725 -17.73950 4.148797 
1 1 1    5    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1    5 o  225.939   2.1477  510.319   6.8457  500.241   13.084  521.380   14.359  223.605   2.9256  228.272   3.1450 -4.666718 4.295404 
1 1 1    5    1    6 o   69.501   0.9446   44.448   0.8486   66.764   2.4791   32.834   1.2902   81.704   1.5171   57.299   1.1259 24.40557 1.889254 
1 1 1    5    1    7 o  160.115   1.6281  240.781   3.4459  341.284   9.5109  183.681   5.4036  184.712   2.5745  135.517   1.9937 49.19485 3.256231 
1 1 1    5    1    8 o  289.138   2.5987  835.101   10.607  798.295   20.291  875.418   22.226  282.476   3.5916  295.800   3.7569 -13.32385 5.197469 
1 1 1    5    1    9 o  403.501   3.5473  1628.70   20.233  1589.31   39.558  1669.94   41.417  398.513   4.9632  408.490   5.0695 -9.977631 7.094587 
1 1 1    5    1   10 o  401.532   3.5012  1604.43   19.742  1747.44   43.306  1484.62   36.283  417.872   5.1817  385.192   4.7098 32.67990 7.002303 
1 1 1    5    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   14 o  394.544   3.4407  1556.98   19.189  1503.86   37.472  1612.72   39.328  387.654   4.8332  401.435   4.8984 -13.78174 6.881433 
1 1 1    5    1   15 o  251.602   2.2779  633.316   8.1045  619.868   16.134  646.889   16.285  248.917   3.2409  254.286   3.2020 -5.368851 4.555895 
1 1 1    5    1   16 o  187.003   1.8592  347.748   4.8584  373.069   10.887  327.343   8.7736  193.108   2.8189  180.897   2.4250 12.21103 3.718486 
1 1 1    5    1   17 o  111.789   1.3927  124.981   2.2015  122.219   4.3499  127.811   4.4575  110.539   1.9676  113.039   1.9717 -2.500023 2.785487 
1 1 1    5    1   18 o  349.034   3.4934  1215.47   17.100  1150.08   31.356  1293.91   37.614  338.802   4.6275  359.266   5.2348 -20.46475 6.986866 
1 1 1    5    1   19 o  293.060   2.8063  860.006   11.626  823.845   22.788  897.669   23.734  286.773   3.9732  299.347   3.9643 -12.57413 5.612689 
1 1 1    5    1   20 f  156.677   1.7084  244.112   3.7569  268.324   8.2790  223.998   6.8782  163.739   2.5281  149.615   2.2986 14.12389 3.416892 
1 1 1    5    1   21 o   91.542   1.1695   82.909   1.4946   73.952   2.6665   94.332   3.4007   85.980   1.5506   97.103   1.7511 -11.12245 2.338970 
1 1 1    5    1   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   23 o  196.020   1.9224  384.686   5.3150  384.258   10.199  385.152   11.099  195.917   2.6029  196.124   2.8296 -0.2080383 3.844712 
1 1 1    5    1   24 o  208.681   1.9931  429.803   5.7533  385.723   9.9901  489.661   13.566  196.277   2.5449  221.084   3.0680 -24.80724 3.986161 
1 1 1    5    1   25 o  201.578   2.2257  407.468   6.3231  402.681   13.225  411.853   12.116  200.421   3.2993  202.736   2.9881 -2.314972 4.451314 
1 1 1    5    1   26 o   64.830   1.2902   42.031   1.1526   41.770   2.0337   42.372   2.6604   64.606   1.5739   65.054   2.0447 -0.4478455 2.580309 
1 1 1    5    1   27 o   98.414   1.3453   96.989   1.8721   94.971   3.6987   99.057   3.7908   97.378   1.8991   99.451   1.9059 -2.072067 2.690563 
1 1 1    5    1   28 o  117.732   1.4482  138.820   2.4096  144.639   4.9582  133.318   4.6879  120.128   2.0637  115.335   2.0323 4.792740 2.896390 
1 1 1    5    1   29 f  123.731   1.5427  153.745   2.6864  156.054   5.1118  151.188   5.6617  124.735   2.0491  122.726   2.3066 2.009041 3.085324 
1 1 1    5    1   30 o  190.442   2.1384  363.913   5.7005  385.465   12.635  346.196   10.386  195.450   3.2323  185.434   2.8006 10.01572 4.276798 
1 1 1    5    1   31 o   22.938   2.4472   5.5515   0.7423   6.7983   1.4131   4.1718   1.5636   25.973   2.7204   19.902   4.0688 6.070419 4.894475 
1 1 1    5    1   32 o   93.958   1.4324   88.764   1.9013   91.675   3.7571   85.782   3.8492   95.531   1.9664   92.384   2.0833 3.146431 2.864740 
1 1 1    5    1   33 o   42.570   1.3921   18.550   0.8113   24.533   1.6620   12.844   1.5852   49.430   1.6811   35.711   2.2194 13.71832 2.784224 
1 1 1    5    1   34 o   53.990   1.5503   29.370   1.1804   30.219   2.4883   28.603   2.2456   54.714   2.2739   53.266   2.1079 1.447830 3.100666 
1 1 1    5    1   35 o   34.273   1.8342   11.977   0.8803   12.638   1.6650   11.234   1.8678   35.327   2.3566   33.219   2.8113 2.107876 3.668401 
1 1 1    5    1   36 o   12.604   3.0684   1.5458   0.6654   1.8217   1.3670   1.2841   1.2964   13.345   4.4079   11.863   4.2697 1.482207 6.136740 
1 1 1    5    1   37 o   34.152   2.1240   12.189   0.9543   11.084   2.3501   12.945   1.6067   32.616   3.6027   35.689   2.2509 -3.073318 4.248071 
1 1 1    5    1   38 o   53.081   1.7603   28.808   1.3198   30.318   2.7433   27.408   2.5436   54.403   2.5213   51.758   2.4572 2.645142 3.520608 
1 1 1    5    1   39 o   66.785   1.5943   46.082   1.4817   51.416   2.8232   40.191   3.1181   71.062   1.9864   62.507   2.4942 8.554901 3.188519 
1 1 1    5    1   40 o   55.653   1.5306   31.666   1.1935   32.327   2.6051   31.107   2.2026   56.090   2.3222   55.216   1.9946 0.8738365 3.061209 
1 1 1    5    1   41 f   70.838   1.6850   52.180   1.6679   48.584   3.5543   55.360   3.1427   68.297   2.6021   73.379   2.1414 -5.082077 3.369945 
1 1 1    5    1   42 o   19.667   3.2649   4.5871   0.9109   6.1532   1.8985   3.1427   1.7510   23.159   4.2581   16.175   4.9504 6.983919 6.529720 
1 1 1    5    1   43 o   10.740   3.2521   0.2878   0.8315  -0.6851   1.3486   1.8524   2.1688   7.9846   3.6691   13.496   5.3706 -5.511582 6.504287 
1 1 1    5    2    0 o  381.007   4.6364  1448.95   24.875  1585.16   53.588  1330.95   46.424  397.619   6.7386  364.395   6.3700 33.22412 9.272850 
1 1 1    5    2    1 o  153.292   1.6416  235.076   3.5573  236.184   7.0072  233.933   7.2253  153.660   2.2801  152.924   2.3624 0.7359467 3.283269 
1 1 1    5    2    2 o  394.076   4.9104  1555.17   27.315  1493.54   52.264  1622.64   57.222  385.938   6.7710  402.215   7.1134 -16.27658 9.820735 
1 1 1    5    2    3 o  250.946   2.2512  628.308   7.9537  597.636   14.890  663.481   17.074  244.397   3.0463  257.496   3.3154 -13.09830 4.502421 
1 1 1    5    2    4 o  262.018   2.4377  684.752   8.9775  722.399   19.473  652.551   16.656  268.668   3.6241  255.369   3.2612 13.29951 4.875396 
1 1 1    5    2    5 o  253.927   2.4832  638.838   8.8251  566.695   15.895  728.899   19.842  237.978   3.3395  269.877   3.6761 -31.89948 4.966500 
1 1 1    5    2    6 o  219.597   2.1578  478.894   6.6523  429.161   12.168  538.871   14.675  207.117   2.9375  232.078   3.1616 -24.96057 4.315668 
1 1 1    5    2    7 o  390.463   3.4605  1525.69   19.103  1561.32   38.953  1491.41   37.488  394.932   4.9316  385.994   4.8560 8.937744 6.921068 
1 1 1    5    2    8 o  334.245   3.0677  1110.03   14.392  1003.91   26.318  1238.10   31.761  316.750   4.1544  351.740   4.5149 -34.99069 6.135381 
1 1 1    5    2    9 o  345.328   3.0876  1192.97   15.062  1185.02   29.279  1201.39   31.021  344.148   4.2539  346.507   4.4763 -2.358063 6.175129 
1 1 1    5    2   10 o  348.532   3.1035  1215.13   15.294  1239.64   31.058  1191.35   30.133  351.993   4.4117  345.071   4.3662 6.921997 6.207040 
1 1 1    5    2   11 o  464.826   3.9439  2154.34   25.814  2318.93   55.529  2011.36   48.240  481.341   5.7682  448.310   5.3802 33.03107 7.887854 
1 1 1    5    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   14 o  482.231   4.2060  2306.00   28.278  2558.94   64.438  2108.20   50.393  505.532   6.3733  458.930   5.4903 46.60178 8.412027 
1 1 1    5    2   15 o  272.573   2.5263  742.461   9.7273  707.091   18.764  780.536   20.198  265.842   3.5291  279.304   3.6158 -13.46179 5.052619 
1 1 1    5    2   16 o  431.784   3.7244  1867.19   22.740  1871.85   45.902  1862.62   45.066  432.312   5.3089  431.256   5.2250 1.056458 7.448806 
1 1 1    5    2   17 o  334.780   3.1055  1122.10   14.696  1177.67   29.829  1068.14   28.966  342.954   4.3489  326.607   4.4344 16.34647 6.210965 
1 1 1    5    2   18 o  174.728   2.0485  304.978   5.0258  297.716   9.3327  313.451   10.890  172.487   2.7053  176.969   3.0769 -4.482010 4.097081 
1 1 1    5    2   19 o  272.397   2.7310  742.532   10.510  713.499   20.327  773.615   21.762  266.896   3.8081  277.899   3.9155 -11.00330 5.461923 
1 1 1    5    2   20 o  182.284   1.8624  332.294   4.7957  342.955   9.9379  322.351   9.2682  185.104   2.6844  179.464   2.5822 5.640182 3.724753 
1 1 1    5    2   21 o  130.102   1.5096  169.234   2.7556  167.424   5.1210  171.344   5.9658  129.355   1.9794  130.848   2.2797 -1.493225 3.019120 
1 1 1    5    2   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   23 o  279.433   2.6398  781.630   10.417  846.139   21.608  721.588   20.112  290.553   3.7185  268.313   3.7479 22.24026 5.279604 
1 1 1    5    2   24 f  176.398   1.8500  311.576   4.6146  310.981   9.3082  312.161   9.1515  176.229   2.6409  176.567   2.5915 -0.3382874 3.700049 
1 1 1    5    2   25 o  100.979   1.2686  101.471   1.8026   90.169   3.3485  114.650   3.9045   94.924   1.7638  107.034   1.8240 -12.11027 2.537269 
1 1 1    5    2   26 o  240.120   2.3699  578.551   8.0411  575.164   16.432  581.796   15.747  239.412   3.4318  240.827   3.2694 -1.414764 4.739810 
1 1 1    5    2   27 o  142.458   1.7009  203.452   3.3995  203.514   6.3375  203.382   7.3329  142.507   2.2236  142.409   2.5746 0.9765625E-01 3.401874 
1 1 1    5    2   28 o   91.379   1.2863   83.143   1.6526   74.951   3.0505   92.830   3.6065   86.501   1.7633   96.256   1.8734 -9.755440 2.572688 
1 1 1    5    2   29 o   32.944   1.5674   11.082   0.6899   6.3744   1.2780   16.604   1.4991   25.190   2.5367   40.699   1.8417 -15.50917 3.134743 
1 1 1    5    2   30 o   86.765   1.2640   75.395   1.5487   72.435   2.9737   78.612   3.2317   84.995   1.7493   88.535   1.8251 -3.539970 2.528078 
1 1 1    5    2   31 o   28.620   2.0596   8.1625   0.8229   7.1363   1.4653   9.4771   1.8770   26.607   2.7536   30.633   3.0636 -4.025972 4.119285 
1 1 1    5    2   32 o   29.005   1.7502   8.6239   0.6727   13.271   1.4776   4.7401   1.2349   36.341   2.0330   21.668   2.8496 14.67268 3.500497 
1 1 1    5    2   33 o   10.316   2.9553   0.3583   0.6639  -0.2304   1.1489   1.1643   1.5729   8.3112   3.6370   12.321   4.6590 -4.009745 5.910505 
1 1 1    5    2   34 o   64.471   1.4615   41.017   1.3062   50.832   3.0874   33.820   2.2641   70.989   2.1745   57.952   1.9534 13.03729 2.923067 
1 1 1    5    2   35 o   48.748   1.3931   23.835   0.9543   28.047   2.0675   20.223   1.7725   52.728   1.9605   44.769   1.9797 7.958630 2.786141 
1 1 1    5    2   36 o   71.539   1.3096   51.718   1.3229   53.585   2.6051   49.791   2.6880   72.875   1.7873   70.202   1.9145 2.673195 2.619111 
1 1 1    5    2   37 o   36.579   1.8456   13.616   0.9497   14.733   2.0582   12.660   1.7633   37.934   2.7129   35.225   2.5030 2.709526 3.691182 
1 1 1    5    2   38 o   15.903   3.3438   2.7462   0.8547   1.5391   1.7203   3.9383   1.6988   13.049   4.8868   18.757   4.5652 -5.708145 6.687499 
1 1 1    5    2   39 o   19.275   3.4506   4.1671   0.9407   2.8907   1.6558   5.8460   2.1780   15.981   4.7986   22.569   4.9599 -6.588574 6.901232 
1 1 1    5    2   40 o   9.7986   3.2628  -1.8716   1.1555  -1.5514   2.0767  -2.2733   2.6051   9.4272   4.4140   10.170   4.8062 -0.7427540 6.525548 
1 1 1    5    2   41 o   51.690   1.8095   27.966   1.2626   26.717   2.9983   28.874   2.1811   50.332   2.9785   53.048   2.0558 -2.716324 3.619067 
1 1 1    5    2   42 o   14.897   3.5562   2.3096   0.9697   4.3653   2.1105   0.5622   1.7940   18.764   5.3572   11.030   4.6783 7.734443 7.112352 
1 1 1    5    2   43 o   40.548   1.8145   17.177   1.0322   14.273   1.9016   20.625   2.2579   36.813   2.5827   44.283   2.5494 -7.469700 3.629029 
1 1 1    5    3    0 o  304.349   3.3597  877.859   12.767  1109.27   38.289  762.098   19.154  332.734   5.7538  275.964   3.4704 56.77011 6.719309 
1 1 1    5    3    1 o  458.357   7.8828  2108.64   72.263  2108.64   72.263  ?   ?   458.357   7.8828  ?   ?       ?      ? 
1 1 1    5    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3    3 o  446.017   5.3024  1986.96   33.279  2164.49   72.048  1834.57   61.845  464.393   7.7572  427.640   7.2310 36.75281 10.60478 
1 1 1    5    3    4 o  157.487   1.6909  247.919   3.7634  260.235   7.7414  236.267   7.3236  161.290   2.3998  153.684   2.3827 7.606430 3.381791 
1 1 1    5    3    5 o  300.557   2.6660  903.874   11.330  878.392   22.340  930.096   22.988  296.259   3.7703  304.854   3.7703 -8.594696 5.331980 
1 1 1    5    3    6 o  199.708   1.9864  399.082   5.6037  427.684   11.369  371.285   11.050  206.767   2.7493  192.649   2.8679 14.11813 3.972878 
1 1 1    5    3    7 o  167.924   1.6625  280.275   3.9039  302.518   8.7337  262.296   7.0595  173.908   2.5110  161.940   2.1797 11.96809 3.325063 
1 1 1    5    3    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3    9 f   57.883   0.9443   33.280   0.7681   38.729   1.6742   28.662   1.4193   62.231   1.3452   53.535   1.3255 8.695435 1.888540 
1 1 1    5    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   11 o  599.794   7.0642  3607.16   59.919  3641.95  119.869  3572.40  119.808  602.692   9.9445  596.895   10.036 5.796997 14.12844 
1 1 1    5    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   14 o  163.384   1.6586  267.004   3.8301  266.364   7.8121  267.620   7.5141  163.191   2.3935  163.577   2.2968 -0.3856354 3.317283 
1 1 1    5    3   15 o  239.092   2.2268  570.910   7.5157  523.508   14.432  622.417   15.683  228.754   3.1545  249.430   3.1437 -20.67584 4.453519 
1 1 1    5    3   16 o  178.804   1.7419  319.576   4.4004  329.290   9.1023  310.484   8.5186  181.432   2.5085  176.177   2.4176 5.255005 3.483885 
1 1 1    5    3   17 o  204.391   2.1613  416.165   6.2171  384.700   11.566  452.736   13.443  196.079   2.9493  212.703   3.1601 -16.62373 4.322565 
1 1 1    5    3   18 o  304.224   3.0311  918.649   12.829  848.940   22.751  1008.77   29.414  291.157   3.9070  317.292   4.6352 -26.13477 6.062195 
1 1 1    5    3   19 o  230.141   2.3365  529.294   7.5913  496.143   14.521  565.607   15.907  222.608   3.2616  237.673   3.3464 -15.06557 4.672942 
1 1 1    5    3   20 o   54.049   1.2107   29.217   0.9251   28.763   1.8155   29.688   1.8862   53.621   1.6929   54.476   1.7312 -0.8546143 2.421407 
1 1 1    5    3   21 o  365.576   3.2283  1338.11   16.660  1418.31   34.950  1265.06   31.835  376.003   4.6476  355.149   4.4819 20.85468 6.456610 
1 1 1    5    3   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   23 o  132.240   1.5262  174.861   2.8415  172.308   5.3637  177.737   6.0426  131.220   2.0438  133.260   2.2672 -2.040146 3.052430 
1 1 1    5    3   24 o  171.623   1.8444  292.093   4.4300  260.539   7.9810  331.456   9.9563  161.317   2.4737  181.928   2.7363 -20.61105 3.688740 
1 1 1    5    3   25 f  203.170   1.9644  413.691   5.6396  405.411   11.459  421.715   11.105  201.158   2.8481  205.182   2.7062 -4.023621 3.928799 
1 1 1    5    3   26 o  101.490   1.3820  102.638   1.9552   98.372   3.5174  107.978   4.4022   99.136   1.7740  103.843   2.1196 -4.706909 2.764068 
1 1 1    5    3   27 o  104.876   1.4060  109.460   2.0477  103.858   3.6342  116.690   4.6909  101.840   1.7843  107.912   2.1735 -6.071716 2.812068 
1 1 1    5    3   28 o  191.371   1.9992  367.756   5.4079  372.225   11.059  363.479   10.583  192.495   2.8726  190.247   2.7814 2.248077 3.998490 
1 1 1    5    3   29 o  100.732   1.4036  101.310   1.9878   94.747   3.6803  109.019   4.3223   97.213   1.8929  104.252   2.0730 -7.038620 2.807205 
1 1 1    5    3   30 o  127.236   1.4968  162.523   2.6933  164.232   5.4098  160.828   5.3637  127.902   2.1148  126.569   2.1189 1.333313 2.993678 
1 1 1    5    3   31 o   45.204   1.3812   20.561   0.8772   17.329   1.7080   23.974   1.8033   41.535   2.0562   48.874   1.8448 -7.339764 2.762434 
1 1 1    5    3   32 o   76.919   1.3719   59.418   1.4892   59.747   3.0996   59.114   2.8662   77.112   2.0098   76.727   1.8678 0.3844757 2.743727 
1 1 1    5    3   33 o   85.409   1.3980   73.885   1.6701   81.472   3.2133   65.673   3.4775   90.053   1.7841   80.766   2.1528 9.287041 2.796037 
1 1 1    5    3   34 o   29.054   2.2026   8.5008   0.8962   10.174   2.0029   7.1455   1.6220   31.605   3.1687   26.502   3.0601 5.102802 4.405111 
1 1 1    5    3   35 o   79.258   1.4670   63.368   1.6414   69.280   3.4038   57.861   3.1703   82.832   2.0546   75.684   2.0944 7.147583 2.933957 
1 1 1    5    3   36 o   46.687   1.5248   22.091   1.0056   22.435   1.9692   21.731   2.0552   47.077   2.0914   46.297   2.2195 0.7794647 3.049651 
1 1 1    5    3   37 f   13.667   3.4425   1.3114   0.9759   3.1304   1.7910  -0.8663   2.1443   16.830   4.9776   10.505   4.7568 6.325105 6.885085 
1 1 1    5    3   38 o   91.632   1.5928   85.621   2.0584   85.546   4.2977   85.690   3.9506   91.517   2.3481   91.747   2.1530 -0.2304153 3.185693 
1 1 1    5    3   39 o   43.212   1.8706   19.425   1.1246   20.988   2.1074   17.636   2.4115   45.244   2.3289   41.180   2.9280 4.063553 3.741290 
1 1 1    5    3   40 o   10.616   3.4380  -1.0056   1.1651  -0.4454   2.1412  -1.6742   2.5559   10.716   4.8075   10.516   4.9162 0.1998081 6.876081 
1 1 1    5    3   41 o   37.190   1.7989   14.527   0.9311   12.085   1.9046   16.862   1.8217   33.947   2.8053   40.433   2.2527 -6.486649 3.597854 
1 1 1    5    3   42 o   10.688   3.3989  -0.4197   1.0669   0.3901   1.7265  -1.7295   2.7924   10.621   4.5498   10.755   5.0506 -0.1339636 6.797781 
1 1 1    5    3   43 o   15.859   3.1437   2.5605   0.9545  -0.6359   1.8893   5.8245   1.9292   9.5798   4.3772   22.139   4.5135 -12.55912 6.287406 
1 1 1    5    4    0 o  132.647   1.3429  175.868   2.5173  166.668   4.9060  185.564   5.1702  129.086   1.9003  136.207   1.8979 -7.121124 2.685719 
1 1 1    5    4    1 o  217.674   2.0345  470.368   6.2048  427.567   11.256  522.946   13.827  206.731   2.7223  228.617   3.0241 -21.88652 4.068911 
1 1 1    5    4    2 o  136.729   1.4211  183.431   2.6985  152.488   4.7063  225.018   6.3252  123.472   1.9058  149.986   2.1086 -26.51331 2.842248 
1 1 1    5    4    3 o  270.639   2.4368  732.984   9.3266  737.722   18.669  728.254   18.638  271.513   3.4379  269.764   3.4545 1.748871 4.873626 
1 1 1    5    4    4 o  362.196   3.7726  1318.47   18.817  1348.28   33.482  1280.23   42.962  366.966   4.5620  357.426   6.0099 9.540161 7.545231 
1 1 1    5    4    5 o  281.651   2.5089  785.377   9.8609  705.973   17.581  886.800   22.456  265.624   3.3094  297.678   3.7719 -32.05490 5.017901 
1 1 1    5    4    6 o  141.968   1.5069  199.300   2.9733  181.011   5.2408  223.282   6.8721  134.529   1.9478  149.408   2.2998 -14.87930 3.013807 
1 1 1    5    4    7 o  250.141   2.4022  621.537   8.4137  681.679   18.770  572.676   15.249  261.024   3.5954  239.259   3.1868 21.76505 4.804461 
1 1 1    5    4    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4    9 o  335.210   2.9799  1123.78   14.112  1140.79   29.116  1107.78   27.384  337.666   4.3114  332.753   4.1147 4.913574 5.959808 
1 1 1    5    4   10 o  235.285   2.2726  546.617   7.4503  482.657   13.185  629.710   17.129  219.668   3.0011  250.902   3.4136 -31.23328 4.545244 
1 1 1    5    4   11 o  271.479   3.0933  733.352   11.354  760.743   27.768  714.402   19.209  275.722   5.0355  267.237   3.5940 8.485199 6.186526 
1 1 1    5    4   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4   14 o  579.358   4.8113  3361.19   39.410  3404.97   80.179  3318.86   77.507  583.058   6.8757  575.657   6.7320 7.400757 9.622663 
1 1 1    5    4   15 o  331.269   3.0112  1094.45   14.049  1174.26   30.161  1024.87   26.299  342.525   4.4027  320.014   4.1091 22.51031 6.022350 
1 1 1    5    4   16 o  176.612   1.7573  311.805   4.3783  317.380   9.1791  306.720   8.3712  178.118   2.5767  175.106   2.3903 3.012115 3.514691 
1 1 1    5    4   17 o  298.910   2.7857  893.019   11.749  858.006   22.395  931.663   24.717  292.766   3.8247  305.054   4.0513 -12.28857 5.571478 
1 1 1    5    4   18 o  176.042   2.0604  309.987   5.1267  300.718   9.9901  319.758   10.531  173.342   2.8816  178.742   2.9458 -5.400208 4.120862 
1 1 1    5    4   19 f   89.476   1.3212   80.059   1.6711   78.192   3.2686   82.013   3.4191   88.409   1.8486   90.543   1.8881 -2.133919 2.642405 
1 1 1    5    4   20 o  196.274   2.0399  384.725   5.6359  369.448   10.558  402.217   12.088  192.114   2.7480  200.433   3.0156 -8.318588 4.079810 
1 1 1    5    4   21 o  305.013   2.7799  932.188   11.988  960.356   24.413  905.013   23.553  309.537   3.9435  300.490   3.9191 9.046844 5.559726 
1 1 1    5    4   22 o  183.336   1.8378  333.732   4.7258  376.292   10.488  298.826   8.6016  193.883   2.7047  172.790   2.4890 21.09227 3.675669 
1 1 1    5    4   23 o   16.301   2.6403   2.7806   0.5846   2.9307   1.0230   2.5805   1.3640   16.832   3.1554   15.771   4.2343 1.060383 5.280682 
1 1 1    5    4   24 o  170.167   1.8088  289.930   4.3528  288.866   8.6507  291.007   8.7613  169.854   2.5465  170.480   2.5696 -0.6264038 3.617690 
1 1 1    5    4   25 o  109.152   1.3980  118.054   2.1307  106.472   3.8093  132.756   4.8353  103.144   1.8466  115.160   2.0994 -12.01597 2.795958 
1 1 1    5    4   26 o  191.634   2.0072  367.744   5.4346  348.365   10.522  388.448   11.240  186.420   2.8220  196.848   2.8551 -10.42738 4.014395 
1 1 1    5    4   27 f  121.618   1.4108  148.223   2.4253  143.557   4.8660  152.859   4.8353  119.705   2.0325  123.530   1.9571 -3.825661 2.821619 
1 1 1    5    4   28 o   85.181   1.2424   72.619   1.4952   70.091   2.8938   75.322   3.0935   83.650   1.7297   86.711   1.7838 -3.061058 2.484726 
1 1 1    5    4   29 o   31.918   1.8876   10.298   0.8411   8.1439   1.6374   12.574   1.7295   28.452   2.8774   35.383   2.4440 -6.930635 3.775250 
1 1 1    5    4   30 f   96.878   1.4124   94.125   1.9339   97.505   3.9752   90.922   3.7663   98.567   2.0165   95.188   1.9783 3.379227 2.824885 
1 1 1    5    4   31 o   36.044   1.4003   13.217   0.6996   10.202   1.3978   16.239   1.4008   31.858   2.1937   40.231   1.7410 -8.373329 2.800632 
1 1 1    5    4   32 o   79.590   1.3397   63.061   1.4961   54.218   2.7310   73.774   3.3085   73.480   1.8583   85.700   1.9303 -12.21970 2.679462 
1 1 1    5    4   33 o   79.888   1.3784   64.325   1.5401   65.962   2.8631   62.420   3.3331   81.030   1.7667   78.746   2.1164 2.284134 2.756840 
1 1 1    5    4   34 o   59.370   1.3022   35.447   1.0889   40.566   2.2671   30.717   2.0951   63.502   1.7851   55.238   1.8964 8.264923 2.604421 
1 1 1    5    4   35 o   44.162   1.6809   19.799   1.0457   20.702   2.0275   18.837   2.1596   45.236   2.2410   43.089   2.5060 2.147594 3.361892 
1 1 1    5    4   36 o   42.599   1.5604   18.493   0.9327   16.395   1.9046   20.506   1.8278   40.174   2.3705   45.023   2.0299 -4.848179 3.120833 
1 1 1    5    4   37 o   9.1572   2.8058  -0.1022   0.6564  -0.4762   1.1551   0.3901   1.5206   7.8333   3.5221   10.481   4.3686 -2.647818 5.611566 
1 1 1    5    4   38 o   49.084   1.6427   24.648   1.1337   21.086   2.2149   28.382   2.3224   45.392   2.4398   52.775   2.2003 -7.383392 3.285386 
1 1 1    5    4   39 o   10.062   3.1696  -1.1177   0.9482  -2.8754   1.7019   1.0936   2.1412   7.2792   3.5535   12.845   5.2495 -5.565748 6.339124 
1 1 1    5    4   40 o   19.357   3.3703   4.3851   0.9429   5.2562   1.6189   3.1703   2.2579   22.159   3.6531   16.555   5.6649 5.603163 6.740676 
1 1 1    5    4   41 o   41.443   1.8275   17.919   1.0683   19.228   2.1258   16.598   2.1473   43.038   2.4697   39.848   2.6944 3.189880 3.655021 
1 1 1    5    4   42 o   34.091   2.3422   12.466   1.1168   12.801   2.4545   12.187   2.0490   34.313   3.5767   33.868   3.0250 0.4443665 4.684370 
1 1 1    5    4   43 f   39.671   2.7040   17.587   1.4551   17.725   2.5283   17.400   3.4283   40.553   3.1172   38.790   4.4191 1.763412 5.407945 
1 1 1    5    5    0 o  190.309   1.8120  361.969   4.8719  377.023   10.088  347.910   9.4218  194.131   2.5984  186.487   2.5261 7.643784 3.623916 
1 1 1    5    5    1 o  267.026   2.4440  711.237   9.2024  652.492   17.381  777.332   19.556  255.350   3.4034  278.703   3.5085 -23.35312 4.888017 
1 1 1    5    5    2 o  209.619   1.9492  437.104   5.7438  399.145   10.598  482.018   12.540  199.743   2.6530  219.495   2.8565 -19.75134 3.898489 
1 1 1    5    5    3 o  335.532   4.4831  1128.27   21.268  1096.26   41.927  1161.24   43.165  330.702   6.3390  340.362   6.3410 -9.660065 8.966127 
1 1 1    5    5    4 o  304.899   2.7354  930.133   11.784  919.283   22.920  941.613   24.253  303.075   3.7813  306.723   3.9536 -3.647461 5.470767 
1 1 1    5    5    5 o  324.782   2.9479  1055.05   13.525  1081.90   27.986  1029.94   26.176  328.772   4.2561  320.792   4.0800 7.980133 5.895833 
1 1 1    5    5    6 o  476.234   4.0391  2263.55   27.097  2427.23   58.076  2120.39   50.799  492.296   5.8985  460.172   5.5195 32.12408 8.078202 
1 1 1    5    5    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5    9 o  636.642   10.698   0.0000   0.0000  ?   ?   4066.03  136.212  ?   ?   636.642   10.698      ?      ? 
1 1 1    5    5   10 f  611.576   10.275  3750.63  125.675  3750.63  125.675  ?   ?   611.576   10.275  ?   ?       ?      ? 
1 1 1    5    5   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   14 o  430.937   3.7793  1858.99   23.031  1832.57   46.006  1885.47   46.117  427.869   5.3762  434.005   5.3129 -6.136017 7.558505 
1 1 1    5    5   15 o   22.309   2.0487   6.0012   0.5706   12.586   1.2319   0.3195   1.0629   35.474   1.7363   9.1432   3.7113 26.33097 4.097374 
1 1 1    5    5   16 o  392.924   3.4166  1540.66   18.909  1441.93   35.417  1653.74   40.569  379.484   4.6665  406.364   4.9917 -26.88016 6.833225 
1 1 1    5    5   17 o  405.368   3.6861  1646.45   21.128  1639.33   41.752  1653.74   42.771  404.489   5.1610  406.248   5.2642 -1.759033 7.372108 
1 1 1    5    5   18 o  238.199   2.4182  566.668   8.1263  605.629   17.179  531.692   15.421  245.944   3.4924  230.454   3.3459 15.48964 4.836490 
1 1 1    5    5   19 o  328.447   3.1325  1079.29   14.525  1018.95   27.780  1145.40   30.440  318.856   4.3562  338.038   4.5025 -19.18167 6.264919 
1 1 1    5    5   20 o  242.781   2.3083  589.704   7.9102  574.884   15.166  605.859   16.533  239.606   3.1649  245.955   3.3611 -6.349213 4.616628 
1 1 1    5    5   21 o  437.777   3.8096  1924.81   23.583  1931.68   47.656  1918.07   46.685  438.534   5.4335  437.021   5.3413 1.513916 7.619243 
1 1 1    5    5   22 o  303.379   2.8074  920.889   12.021  879.633   22.954  966.254   25.240  296.273   3.8738  310.486   4.0645 -14.21216 5.614852 
1 1 1    5    5   23 o   99.860   1.3136   99.459   1.8405   95.511   3.3915  104.144   4.0243   97.704   1.7356  102.016   1.9724 -4.311913 2.627280 
1 1 1    5    5   24 o   55.058   1.1345   30.332   0.8832   30.861   1.7633   29.801   1.7695   55.539   1.5875   54.577   1.6211 0.9625740 2.268912 
1 1 1    5    5   25 o  171.068   1.9367  288.507   4.5575  328.264   10.933  260.088   7.8152  180.979   3.0206  161.157   2.4247 19.82249 3.873386 
1 1 1    5    5   26 o  102.730   1.4130  105.434   2.0486  112.884   4.3100   98.685   3.9045  106.179   2.0296   99.281   1.9664 6.898132 2.825957 
1 1 1    5    5   27 o   48.626   1.5271   23.942   1.0302   30.004   2.1043   18.128   2.0183   54.730   1.9225   42.522   2.3733 12.20783 3.054221 
1 1 1    5    5   28 o  169.598   1.7668  288.397   4.2310  297.059   8.8166  280.406   8.1346  172.028   2.5626  167.168   2.4331 4.860458 3.533632 
1 1 1    5    5   29 o   47.392   1.3237   22.371   0.8819   25.832   1.9200   19.430   1.6312   50.759   1.8913   44.025   1.8526 6.734596 2.647477 
1 1 1    5    5   30 o   35.710   1.5256   12.815   0.7695   12.058   1.5360   13.575   1.5421   34.648   2.2166   36.772   2.0969 -2.124268 3.051281 
1 1 1    5    5   31 o   63.532   1.2380   39.809   1.0886   34.855   1.8862   46.571   2.5743   58.955   1.5997   68.109   1.8899 -9.154469 2.476000 
1 1 1    5    5   32 o   76.845   1.4529   59.370   1.5782   61.815   3.1734   56.952   3.1396   78.425   2.0232   75.265   2.0857 3.159859 2.905744 
1 1 1    5    5   33 o   16.492   3.2643   2.8893   0.8020   3.4099   1.5268   2.3132   1.6896   17.870   4.3146   15.115   4.8997 2.754421 6.528585 
1 1 1    5    5   34 f   16.710   2.7516   3.0144   0.6846   4.3622   1.2780   1.4592   1.4746   20.700   3.0868   12.721   4.5561 7.979598 5.503294 
1 1 1    5    5   35 o   64.239   1.4060   41.458   1.2689   44.605   2.7709   38.799   2.3409   66.449   2.0850   62.030   1.8869 4.418568 2.812047 
1 1 1    5    5   36 o   20.493   3.0768   4.6188   0.8622   3.6280   1.9507   5.4036   1.5452   18.105   5.1445   22.880   3.3767 -4.775026 6.153682 
1 1 1    5    5   37 f   18.655   2.8492   3.8618   0.7480   5.1548   1.4162   2.4146   1.5852   22.335   3.1704   14.975   4.7350 7.359430 5.698382 
1 1 1    5    5   38 o   64.729   1.3797   42.469   1.2610   44.722   2.6358   40.403   2.4177   66.354   1.9861   63.103   1.9157 3.251469 2.759430 
1 1 1    5    5   39 o   11.670   3.5205   0.2270   1.0474   1.1090   1.7603  -1.0691   2.5866   12.150   4.8373   11.189   5.1164 0.9612064 7.041097 
1 1 1    5    5   40 o   23.511   3.1151   6.1670   0.9845   5.3453   1.7510   7.2223   2.2487   21.848   4.1571   25.173   4.6406 -3.325218 6.230281 
1 1 1    5    5   41 o   23.112   3.1639   6.1205   0.9997   6.4174   1.8524   5.7723   2.1719   24.240   3.8210   21.985   5.0440 2.255350 6.327863 
1 1 1    5    5   42 o   38.380   2.1758   15.297   1.1488   10.801   1.9845   21.476   2.7279   31.818   3.1185   44.941   3.0350 -13.12274 4.351575 
1 1 1    5    5   43 o   16.037   3.6612   2.6885   1.2200   5.1886   2.0029  -1.2073   3.1212   20.518   4.9341   11.555   5.4104 8.963734 7.322366 
1 1 1    5    6    0 o  260.569   2.9081  665.625   9.8459  622.221   15.618  739.660   26.640  249.370   3.1315  271.769   4.9013 -22.39970 5.816264 
1 1 1    5    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6    2 o   61.003   0.8137   35.994   0.6747   45.352   1.7080   29.884   1.1151   67.341   1.2682   54.665   1.0200 12.67568 1.627478 
1 1 1    5    6    3 o  269.745   2.4889  722.792   9.4258  647.359   17.249  813.674   20.782  254.349   3.3909  285.142   3.6442 -30.79257 4.977742 
1 1 1    5    6    4 o  406.798   4.9441  1648.73   28.171  1790.33   62.620  1532.93   51.207  422.511   7.4104  391.085   6.5468 31.42584 9.888124 
1 1 1    5    6    5 o   44.961   0.7748   19.489   0.4768   14.475   0.7987   26.914   1.1827   38.045   1.0497   51.877   1.1399 -13.83153 1.549610 
1 1 1    5    6    6 o  279.178   2.5230  779.257   9.9549  811.041   20.475  749.180   19.375  284.714   3.5957  273.642   3.5402 11.07120 5.046007 
1 1 1    5    6    7 o  124.853   1.3397  152.612   2.3007  132.419   3.9199  181.303   5.5695  115.067   1.7033  134.639   2.0683 -19.57146 2.679395 
1 1 1    5    6    8 o  402.318   3.5629  1620.25   20.260  1645.77   40.013  1594.08   41.042  405.533   4.9334  399.102   5.1418 6.431702 7.125721 
1 1 1    5    6    9 o  339.013   3.0348  1147.07   14.518  1065.67   27.620  1237.27   30.603  326.367   4.2315  351.658   4.3513 -25.29129 6.069520 
1 1 1    5    6   10 o  345.304   2.9924  1186.30   14.527  1085.44   26.822  1305.46   31.691  329.389   4.0714  361.220   4.3866 -31.83115 5.984892 
1 1 1    5    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   13 o  406.305   3.5735  1651.90   20.531  1620.57   40.603  1683.95   41.533  402.409   5.0449  410.201   5.0626 -7.791870 7.147096 
1 1 1    5    6   14 o  216.167   2.1312  467.830   6.5066  451.018   13.210  484.150   12.823  212.334   3.1106  219.999   2.9142 -7.665588 4.262432 
1 1 1    5    6   15 o   80.780   1.0860   65.103   1.2343   55.471   2.3409   75.848   2.6112   74.474   1.5716   87.086   1.4992 -12.61134 2.171989 
1 1 1    5    6   16 o  299.519   2.7405  897.004   11.592  868.002   22.306  928.382   24.134  294.490   3.7872  304.548   3.9622 -10.05792 5.481046 
1 1 1    5    6   17 f  122.481   1.5019  147.489   2.5527  127.095   4.4483  174.953   5.9904  112.719   1.9732  132.244   2.2649 -19.52435 3.003858 
1 1 1    5    6   18 o  240.862   2.6248  579.886   8.9249  629.452   18.662  534.457   17.105  250.707   3.7220  231.017   3.7021 19.68956 5.249605 
1 1 1    5    6   19 o  232.735   2.3130  540.249   7.5454  516.046   13.830  569.306   16.604  227.041   3.0457  238.429   3.4820 -11.38789 4.626097 
1 1 1    5    6   20 f  108.119   1.3140  113.037   1.9436   89.770   3.2471  147.729   4.8415   94.728   1.7139  121.511   1.9922 -26.78297 2.627990 
1 1 1    5    6   21 o  155.632   1.7089  240.195   3.7205  269.915   8.3712  216.419   6.6970  164.210   2.5489  147.054   2.2770 17.15594 3.417881 
1 1 1    5    6   22 o  125.368   2.1899  158.116   3.8488  146.427   8.0855  168.736   7.3451  120.911   3.3436  129.824   2.8289 -8.913544 4.379732 
1 1 1    5    6   23 o   88.372   1.2526   77.892   1.5461   80.837   3.4406   75.488   2.8078   89.880   1.9140   86.864   1.6162 3.016029 2.505123 
1 1 1    5    6   24 o  110.622   1.4010  122.283   2.1812  119.304   4.0980  125.672   4.6633  109.188   1.8766  112.055   2.0808 -2.867226 2.802027 
1 1 1    5    6   25 o   83.216   1.2584   69.300   1.4794   74.176   3.0136   64.598   2.9061   86.093   1.7502   80.340   1.8086 5.752785 2.516836 
1 1 1    5    6   26 o   30.847   2.0948   9.4131   0.8972   6.9827   1.6036   12.500   2.0367   26.385   3.0388   35.308   2.8843 -8.922476 4.189641 
1 1 1    5    6   27 o   22.948   2.0304   5.2853   0.6587   5.2101   1.2902   5.3637   1.3455   22.782   2.8317   23.113   2.9107 -0.3309078 4.060873 
1 1 1    5    6   28 o   68.590   1.1179   46.751   1.0721   51.401   2.4084   43.020   1.9323   71.634   1.6811   65.547   1.4740 6.086418 2.235764 
1 1 1    5    6   29 o   88.950   1.2796   79.241   1.6074   76.954   3.0966   81.709   3.3423   87.622   1.7670   90.278   1.8511 -2.656609 2.559101 
1 1 1    5    6   30 o  128.379   1.5471  165.619   2.8062  174.892   5.6371  156.426   5.5880  131.972   2.1357  124.785   2.2390 7.187012 3.094283 
1 1 1    5    6   31 f   54.159   1.4906   29.681   1.1298   32.800   2.1811   26.330   2.3439   57.155   1.9081   51.163   2.2907 5.991890 2.981265 
1 1 1    5    6   32 o   69.533   1.2930   48.449   1.2690   44.784   2.4238   52.476   2.6634   66.782   1.8147   72.285   1.8423 -5.503647 2.585979 
1 1 1    5    6   33 o   40.398   1.6781   16.702   0.9331   14.371   2.0306   18.684   1.7265   37.702   2.6930   43.094   2.0032 -5.392036 3.356298 
1 1 1    5    6   34 o   20.226   2.6192   4.2444   0.7212   2.7156   1.3025   6.1409   1.6159   15.925   4.0730   24.527   3.2941 -8.601387 5.238401 
1 1 1    5    6   35 o   37.689   1.8098   14.379   0.9543   14.988   2.1105   13.876   1.7418   38.370   2.7501   37.007   2.3534 1.362968 3.619610 
1 1 1    5    6   36 o   8.5093   2.8729  -1.5909   0.8049  -1.4930   1.2319  -1.7756   2.3224   6.8710   3.2744   10.148   4.7215 -3.276558 5.745800 
1 1 1    5    6   37 o   17.304   3.2118   3.3175   0.8010   3.7755   1.5974   2.8570   1.6067   18.499   4.3799   16.108   4.6988 2.390829 6.423539 
1 1 1    5    6   38 f   61.875   1.5307   38.716   1.3267   35.267   2.4054   42.959   2.9583   58.888   2.0423   64.861   2.2805 -5.972450 3.061342 
1 1 1    5    6   39 o   65.869   1.4893   44.400   1.3814   46.221   2.6665   42.443   2.8662   67.354   1.9795   64.385   2.2258 2.969193 2.978688 
1 1 1    5    6   40 o   16.316   3.8291   2.9855   1.0941   4.3592   2.1535   1.5667   2.2241   19.052   5.4026   13.581   5.4276 5.470726 7.658164 
1 1 1    5    6   41 o   14.090   3.7163   2.1179   0.9930   2.2272   1.9907   2.0091   1.9814   14.303   5.2765   13.877   5.2346 0.4261084 7.432531 
1 1 1    5    6   42 o   12.061   3.5180   0.3309   1.0852   1.9968   1.6681  -2.7709   3.1058   13.476   4.8440   10.646   5.1031 2.830761 7.036055 
1 1 1    5    6   43 o   44.402   2.1515   20.920   1.3303   18.312   2.3501   24.321   3.0659   41.462   2.8340   47.342   3.2380 -5.880032 4.303071 
1 1 1    5    7    0 o  320.573   4.2146  1024.96   18.968  1100.11   41.564  961.879   34.892  331.294   6.2730  309.852   5.6304 21.44241 8.429222 
1 1 1    5    7    1 o  147.398   1.4695  216.809   3.0508  188.301   5.8030  248.411   6.4328  137.205   2.1147  157.591   2.0410 -20.38646 2.938974 
1 1 1    5    7    2 o  578.239   9.4300  3360.40  109.056  3360.40  109.056  ?   ?   578.239   9.4300  ?   ?       ?      ? 
1 1 1    5    7    3 o  270.156   2.4863  727.924   9.4702  656.080   17.910  808.541   20.097  256.057   3.4972  284.254   3.5350 -28.19662 4.972629 
1 1 1    5    7    4 o  180.437   1.7820  311.544   4.3456  419.288   11.265  243.877   7.0748  204.728   2.7512  156.146   2.2654 48.58154 3.563910 
1 1 1    5    7    5 o  169.653   1.6905  288.303   4.0478  305.553   8.0271  270.757   8.1654  174.781   2.2963  164.525   2.4815 10.25591 3.380974 
1 1 1    5    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    7 o  109.943   1.2408  120.116   1.9174  134.578   4.1933  107.932   3.5328  116.002   1.8074  103.885   1.7003 12.11642 2.481514 
1 1 1    5    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    9 o  228.413   2.1588  519.928   6.9417  557.850   14.951  487.062   12.958  236.157   3.1656  220.670   2.9360 15.48750 4.317504 
1 1 1    5    7   10 o  494.939   5.1507  2473.12   34.904  2312.50   79.869  2597.80   61.999  480.442   8.3120  509.435   6.0851 -28.99271 10.30135 
1 1 1    5    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7   14 o  232.490   2.2456  538.268   7.3528  598.268   15.812  486.113   13.744  244.544   3.2329  220.437   3.1175 24.10732 4.491110 
1 1 1    5    7   15 o  339.314   3.0139  1151.62   14.452  1192.28   29.780  1113.30   28.078  345.123   4.3144  333.505   4.2095 11.61868 6.027788 
1 1 1    5    7   16 o  424.999   3.5429  1802.66   21.190  1697.88   39.500  1923.92   45.714  411.752   4.7965  438.245   5.2156 -26.49307 7.085871 
1 1 1    5    7   17 o  107.385   1.3688  115.272   2.0767  123.424   4.2701  107.554   4.0427  111.079   1.9221  103.692   1.9494 7.387413 2.737628 
1 1 1    5    7   18 o  192.889   2.1105  371.108   5.7386  412.714   12.208  334.203   10.829  203.054   3.0061  182.725   2.9631 20.32895 4.221017 
1 1 1    5    7   19 o  199.258   2.1798  395.997   6.1203  431.742   13.105  364.677   11.483  207.657   3.1555  190.859   3.0083 16.79794 4.359667 
1 1 1    5    7   20 o   76.975   1.1186   58.767   1.2081   51.573   2.2026   67.507   2.6757   71.802   1.5338   82.147   1.6286 -10.34517 2.237167 
1 1 1    5    7   21 o  158.507   1.7631  252.017   3.9145  258.530   7.3175  244.525   8.4173  160.726   2.2764  156.288   2.6929 4.438370 3.526120 
1 1 1    5    7   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7   23 o   86.913   1.2831   75.239   1.5706   67.713   2.9368   83.890   3.3761   82.264   1.7850   91.563   1.8436 -9.299164 2.566151 
1 1 1    5    7   24 o  102.574   1.4591  105.475   2.1118  112.196   4.1871   98.636   4.2609  105.880   1.9773   99.269   2.1461 6.611290 2.918144 
1 1 1    5    7   25 o  137.205   1.5527  187.993   3.0041  209.900   6.3345  168.232   5.7139  144.789   2.1875  129.622   2.2041 15.16695 3.105317 
1 1 1    5    7   26 o   61.582   1.5442   38.261   1.3280   41.678   2.5221   34.462   2.8047   64.516   1.9546   58.647   2.3912 5.869408 3.088436 
1 1 1    5    7   27 o  224.957   2.2014  508.410   6.9985  538.411   14.223  479.348   13.778  231.504   3.0719  218.410   3.1541 13.09360 4.402885 
1 1 1    5    7   28 o   40.018   1.5113   16.222   0.8425   18.266   1.6159   13.996   1.7603   42.691   1.8925   37.346   2.3567 5.344730 3.022522 
1 1 1    5    7   29 o   17.052   3.0625   3.0633   0.7641   4.1349   1.5145   1.9722   1.5421   19.880   3.9493   14.223   4.6817 5.656941 6.125007 
1 1 1    5    7   30 f   56.181   1.3976   31.672   1.0989   31.605   2.0275   31.752   2.3992   56.133   1.8060   56.230   2.1334 -0.9710312E-01 2.795190 
1 1 1    5    7   31 o   24.452   2.1805   6.1201   0.7396   7.4281   1.4715   4.7985   1.4868   27.142   2.7108   21.762   3.4162 5.379833 4.361030 
1 1 1    5    7   32 o   29.727   1.6814   8.9509   0.6954   6.7983   1.3363   11.287   1.4500   25.962   2.5736   33.493   2.1646 -7.531523 3.362895 
1 1 1    5    7   33 o   35.544   1.7737   12.785   0.8886   11.600   1.7787   13.968   1.7756   33.877   2.6252   37.210   2.3859 -3.332428 3.547436 
1 1 1    5    7   34 o   34.586   1.6153   12.062   0.7888   11.222   1.5114   12.979   1.6497   33.332   2.2673   35.841   2.3014 -2.509300 3.230594 
1 1 1    5    7   35 f   23.165   2.4227   5.5165   0.7918   5.6095   1.6558   5.4313   1.5176   23.328   3.5490   23.001   3.2989 0.3267384 4.845381 
1 1 1    5    7   36 o   18.192   2.9041   3.5766   0.7281   3.1150   1.3578   4.1103   1.5698   16.929   4.0572   19.455   4.1562 -2.525459 5.808187 
1 1 1    5    7   37 o   60.499   1.5104   37.111   1.2848   38.123   2.7617   36.231   2.4023   61.216   2.2557   59.783   2.0092 1.433277 3.020793 
1 1 1    5    7   38 o   41.330   1.7795   17.631   1.0039   18.245   1.7664   16.822   2.3255   42.333   2.0863   40.326   2.8834 2.007648 3.559019 
1 1 1    5    7   39 o   20.671   3.3289   4.8976   0.9583   5.9197   1.9446   3.9045   1.8893   22.995   4.3857   18.348   5.0093 4.646639 6.657841 
1 1 1    5    7   40 o   41.370   1.8908   17.995   1.0858   20.364   2.0736   15.391   2.2794   44.452   2.3324   38.289   2.9766 6.163319 3.781605 
1 1 1    5    7   41 o   27.172   2.7259   8.1042   1.0472   7.8612   2.0582   8.3558   2.1320   26.764   3.8451   27.581   3.8650 -0.8164330 5.451880 
1 1 1    5    7   42 o   36.067   2.6075   14.278   1.3278   14.122   2.5651   14.445   2.7525   35.968   3.5658   36.166   3.8053 -0.1983833 5.214951 
1 1 1    5    7   43 o   15.610   4.0744   3.0333   1.1794   3.0413   2.0705   3.0228   2.7402   15.581   5.4165   15.640   6.0881 -0.5875683E-01 8.148876 
1 1 1    5    8    0 o   89.805   1.3957   80.658   2.5068   80.658   2.5068  ?   ?    89.805   1.3957  ?   ?       ?      ? 
1 1 1    5    8    1 o  219.491   2.0262  482.100   6.2776  478.488   12.985  485.480   12.153  218.692   2.9689  220.291   2.7584 -1.599213 4.052497 
1 1 1    5    8    2 o   29.634   0.6390   8.4937   0.2598   6.2269   0.4393   11.775   0.6359   24.953   0.8802   34.314   0.9266 -9.360577 1.278044 
1 1 1    5    8    3 o  391.907   4.6662  1539.37   25.856  1503.54   51.760  1575.14   51.665  387.339   6.6815  396.475   6.5155 -9.135834 9.332446 
1 1 1    5    8    4 o  162.567   1.6574  262.786   3.7876  224.548   7.0349  307.387   8.2053  149.831   2.3476  175.304   2.3403 -25.47252 3.314859 
1 1 1    5    8    5 o  434.828   5.2275  1886.69   31.974  2032.81   69.304  1761.54   59.360  450.353   7.6944  419.302   7.0785 31.05087 10.45509 
1 1 1    5    8    6 o  304.461   2.6769  926.130   11.501  961.007   24.152  894.424   21.956  309.921   3.8965  299.001   3.6715 10.92041 5.353724 
1 1 1    5    8    7 o  472.866   5.0109  2264.44   32.284  2074.10   74.235  2410.93   57.130  454.970   8.1582  490.763   5.8205 -35.79269 10.02172 
1 1 1    5    8    8 o  419.667   3.5892  1759.02   21.259  1665.83   40.538  1861.79   44.701  408.009   4.9678  431.326   5.1818 -23.31778 7.178421 
1 1 1    5    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8   13 o  281.065   2.6915  790.363   10.694  789.912   21.747  790.800   21.040  280.983   3.8697  281.146   3.7418 -0.1624146 5.382967 
1 1 1    5    8   14 f  348.277   3.0219  1210.20   14.818  1146.71   27.725  1283.08   31.829  338.507   4.0952  358.046   4.4448 -19.53885 6.043728 
1 1 1    5    8   15 o  327.047   2.8322  1070.21   13.093  1090.37   26.788  1050.93   25.611  330.056   4.0581  324.039   3.9519 6.016296 5.664389 
1 1 1    5    8   16 o  408.102   3.5072  1668.33   20.240  1651.63   40.606  1684.92   40.354  406.061   4.9999  410.143   4.9195 -4.082245 7.014323 
1 1 1    5    8   17 o  156.652   1.7493  245.169   3.8647  253.962   8.1562  237.250   7.3451  159.315   2.5598  153.990   2.3849 5.324966 3.498616 
1 1 1    5    8   18 o  203.656   2.1239  414.728   6.1111  392.776   11.827  438.196   12.644  198.087   2.9853  209.225   3.0217 -11.13731 4.247712 
1 1 1    5    8   19 o   64.990   1.1026   42.234   1.0125   44.996   2.0705   39.592   1.9814   67.069   1.5436   62.912   1.5748 4.156380 2.205118 
1 1 1    5    8   20 o  149.555   1.6872  223.823   3.5665  212.349   7.0257  235.653   7.2438  145.661   2.4116  153.449   2.3603 -7.787445 3.374490 
1 1 1    5    8   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8   23 o  134.428   1.6126  181.137   3.0596  192.928   6.0887  169.227   6.1501  138.836   2.1928  130.020   2.3651 8.816635 3.225189 
1 1 1    5    8   24 o  181.231   1.9092  328.911   4.8922  318.606   9.6676  339.468   9.9041  178.357   2.7102  184.105   2.6898 -5.748840 3.818389 
1 1 1    5    8   25 o   85.832   1.2378   73.413   1.4958   67.661   2.7894   80.065   3.2256   82.224   1.6962   89.440   1.8032 -7.215790 2.475625 
1 1 1    5    8   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8   27 o   77.021   1.2036   59.041   1.2962   55.330   2.3439   63.633   2.9000   74.338   1.5765   79.704   1.8192 -5.366707 2.407282 
1 1 1    5    8   28 o   56.121   1.2550   31.530   0.9951   33.454   2.0552   29.725   1.9292   57.779   1.7785   54.464   1.7711 3.315212 2.509935 
1 1 1    5    8   29 o   40.912   1.4368   16.775   0.8287   17.172   1.7480   16.417   1.5759   41.367   2.1128   40.457   1.9477 0.9097977 2.873524 
1 1 1    5    8   30 o   81.094   1.1766   65.924   1.3491   64.902   2.6573   66.979   2.7402   80.457   1.6514   81.731   1.6764 -1.273811 2.353132 
1 1 1    5    8   31 o   21.041   2.4602   4.6740   0.6914   3.4222   1.4223   5.8583   1.3455   17.984   4.0517   24.097   2.7919 -6.112921 4.920436 
1 1 1    5    8   32 o  104.634   1.3672  109.692   2.0137  104.039   3.7632  116.198   4.3315  101.766   1.8489  107.502   2.0146 -5.736298 2.734463 
1 1 1    5    8   33 o   82.218   1.3497   67.883   1.5670   63.913   3.0075   72.201   3.2717   79.718   1.8863   84.718   1.9309 -4.999878 2.699392 
1 1 1    5    8   34 o   65.602   1.3514   43.358   1.2528   43.245   2.5620   43.466   2.4515   65.507   1.9555   65.697   1.8657 -0.1899643 2.702780 
1 1 1    5    8   35 f   39.005   1.6397   15.459   0.8920   15.848   1.6435   14.997   1.9507   39.595   2.0754   38.414   2.5390 1.180405 3.279350 
1 1 1    5    8   36 o   82.282   1.4921   68.157   1.7232   62.500   3.1549   74.966   3.7970   78.593   2.0071   85.970   2.2083 -7.376251 2.984173 
1 1 1    5    8   37 o   38.260   1.8756   15.550   0.9594   19.762   1.8186   10.847   2.0306   44.131   2.0605   32.388   3.1348 11.74288 3.751292 
1 1 1    5    8   38 o   14.810   3.5673   2.2752   0.8617   1.7357   1.4408   3.0781   2.1443   13.032   4.5195   16.588   5.5205 -3.555445 7.134570 
1 1 1    5    8   39 o   59.645   1.4690   36.440   1.2282   34.370   2.5989   38.296   2.3286   57.933   2.2430   61.357   1.8976 -3.424652 2.938017 
1 1 1    5    8   40 o   44.482   1.9519   20.978   1.1781   23.086   2.1105   18.315   2.6665   47.377   2.2273   41.586   3.2060 5.791576 3.903756 
1 1 1    5    8   41 o   16.425   3.5986   3.1534   0.9865   1.5913   1.9077   4.8261   2.0429   12.945   5.0715   19.905   5.1068 -6.960337 7.197134 
1 1 1    5    8   42 f   37.247   2.1204   14.734   1.0909   14.226   1.9261   15.397   2.5160   36.789   2.6178   37.704   3.3365 -0.9150620 4.240871 
1 1 1    5    8   43 f   25.516   3.9292   8.2621   1.3414   8.0609   2.2518   8.5586   3.3178   26.451   4.2565   24.580   6.6059 1.870865 7.858473 
1 1 1    5    9    0 o   79.016   1.2562   63.038   1.2860   59.978   3.3300   64.964   2.0951   77.436   2.1502   80.597   1.2997 -3.160202 2.512493 
1 1 1    5    9    1 o  249.373   2.9494  614.864   9.6615  589.102   15.624  656.609   25.316  242.653   3.2194  256.092   4.9428 -13.43903 5.898834 
1 1 1    5    9    2 o   78.350   0.8928   57.182   0.9186   83.595   2.5835   42.609   1.4254   91.426   1.4129   65.273   1.0919 26.15274 1.785642 
1 1 1    5    9    3 o  248.978   2.2260  619.499   7.8214  637.627   16.383  602.938   14.967  252.456   3.2447  245.499   3.0482 6.956757 4.451955 
1 1 1    5    9    4 o  219.187   2.0664  477.904   6.3566  518.854   13.987  443.790   11.652  227.742   3.0708  210.632   2.7660 17.11011 4.132820 
1 1 1    5    9    5 o  263.154   2.5093  690.172   9.3068  623.388   17.517  765.880   19.857  249.624   3.5086  276.684   3.5885 -27.05939 5.018689 
1 1 1    5    9    6 o  329.427   2.9083  1084.91   13.539  1131.44   27.912  1041.08   26.293  336.279   4.1502  322.575   4.0755 13.70392 5.816672 
1 1 1    5    9    7 o  268.402   2.4214  713.241   9.0742  641.762   16.214  804.086   20.607  253.294   3.2006  283.511   3.6342 -30.21777 4.842700 
1 1 1    5    9    8 o  534.083   9.2410   0.0000   0.0000  ?   ?   2858.91   98.709  ?   ?   534.083   9.2410      ?      ? 
1 1 1    5    9    9 o  243.132   2.3019  588.977   7.8494  622.224   17.231  561.159   14.417  249.405   3.4544  236.859   3.0434 12.54588 4.603783 
1 1 1    5    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    9   11 o  230.429   2.2241  528.626   7.2093  575.112   15.643  488.887   13.372  239.779   3.2619  221.079   3.0243 18.69952 4.448209 
1 1 1    5    9   12 o  689.613   11.339  4774.04  156.395  4774.04  156.395  ?   ?   689.613   11.339  ?   ?       ?      ? 
1 1 1    5    9   13 o  429.497   3.7553  1845.65   22.800  1920.58   46.648  1774.00   44.596  438.020   5.3249  420.975   5.2968 17.04480 7.510692 
1 1 1    5    9   14 o  112.671   1.3196  126.574   2.0954  142.903   4.4390  111.974   3.9690  119.532   1.8568  105.809   1.8756 13.72324 2.639236 
1 1 1    5    9   15 o  142.625   1.5129  203.151   3.0420  210.447   6.4389  196.617   5.7661  145.047   2.2196  140.203   2.0564 4.844208 3.025757 
1 1 1    5    9   16 o  290.728   2.7246  845.946   11.200  863.038   22.773  829.406   22.039  293.615   3.8780  287.841   3.8282 5.773895 5.449236 
1 1 1    5    9   17 o  191.241   1.9154  365.688   5.1695  358.026   9.9072  374.049   10.810  189.152   2.6188  193.330   2.7958 -4.177399 3.830797 
1 1 1    5    9   18 f  116.495   1.4482  135.217   2.3451  130.692   4.1933  140.959   5.3207  114.299   1.8344  118.692   2.2414 -4.393265 2.896324 
1 1 1    5    9   19 o  190.838   2.0235  364.503   5.4599  372.028   11.093  357.209   10.752  192.776   2.8772  188.900   2.8460 3.876328 4.046920 
1 1 1    5    9   20 o  147.772   1.5475  217.580   3.2144  204.113   5.9474  233.420   6.9949  142.822   2.0821  152.722   2.2901 -9.899292 3.095100 
1 1 1    5    9   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    9   22 o  123.884   1.4839  153.788   2.5949  162.622   5.1456  144.802   5.2347  127.481   2.0182  120.287   2.1759 7.193977 2.967764 
1 1 1    5    9   23 o   89.838   1.1864   80.714   1.5039   89.404   3.1027   72.539   2.9184   94.530   1.6411   85.146   1.7138 9.383560 2.372823 
1 1 1    5    9   24 o   89.150   1.2755   79.793   1.6005   85.822   3.1304   73.485   3.2747   92.611   1.6901   85.689   1.9108 6.922211 2.551003 
1 1 1    5    9   25 o   52.451   1.3374   28.420   0.9468   37.620   1.8739   19.025   1.9139   61.315   1.5281   43.588   2.1954 17.72683 2.674871 
1 1 1    5    9   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    9   27 o  215.995   2.1153  467.979   6.4517  493.412   13.480  444.632   12.374  221.598   3.0415  210.392   2.9407 11.20618 4.230679 
1 1 1    5    9   28 o   38.312   1.4290   14.741   0.7671   15.007   1.4316   14.435   1.6527   38.693   1.8499   37.932   2.1786 0.7611160 2.858025 
1 1 1    5    9   29 o   41.403   1.5349   17.412   0.8831   19.851   1.6927   14.752   1.8463   44.489   1.9024   38.317   2.4092 6.171940 3.069751 
1 1 1    5    9   30 o   13.532   3.0777   1.6416   0.6804   0.7096   1.1643   2.9522   1.6374   10.307   3.9774   16.758   4.6977 -6.451548 6.155361 
1 1 1    5    9   31 o  100.211   1.4846  101.561   2.0748  108.451   3.8861   93.668   4.4513  103.932   1.8695   96.489   2.3066 7.442871 2.969125 
1 1 1    5    9   32 o   83.609   1.3881   70.298   1.6404   73.289   3.2932   67.329   3.2686   85.389   1.9283   81.829   1.9972 3.560669 2.776211 
1 1 1    5    9   33 o   65.990   1.2917   43.860   1.1966   44.839   2.2548   42.753   2.5498   66.803   1.6877   65.177   1.9560 1.625420 2.583470 
1 1 1    5    9   34 o   65.626   1.4523   43.450   1.3478   43.985   2.7064   42.919   2.6849   66.030   2.0494   65.222   2.0583 0.8075104 2.904594 
1 1 1    5    9   35 o   37.251   1.8847   14.419   0.9596   16.653   1.7818   11.812   2.0797   40.551   2.1969   33.950   3.0629 6.600517 3.769362 
1 1 1    5    9   36 f   52.268   1.5772   27.634   1.1551   33.826   2.4791   22.232   2.1627   57.761   2.1460   46.776   2.3118 10.98478 3.154303 
1 1 1    5    9   37 o   15.828   3.1724   2.6292   0.7962   1.1643   1.4776   4.3407   1.7265   11.858   4.5064   19.798   4.4664 -7.939844 6.344766 
1 1 1    5    9   38 o   35.530   2.3278   13.380   1.1431   15.228   2.1658   11.314   2.4207   38.372   2.8220   32.688   3.7028 5.684208 4.655557 
1 1 1    5    9   39 o   16.017   3.0123   2.5992   0.8746   5.2931   1.6957  -0.2703   1.8063   21.906   4.0208   10.128   4.4866 11.77758 6.024611 
1 1 1    5    9   40 o   46.626   1.9565   22.688   1.2794   22.352   2.3747   23.080   2.7740   46.397   2.5591   46.855   2.9602 -0.4580879 3.913018 
1 1 1    5    9   41 o   40.341   1.8484   17.047   1.0489   16.844   1.9753   17.277   2.2364   40.193   2.4573   40.489   2.7618 -0.2960739 3.696706 
1 1 1    5    9   42 o   14.757   3.3479   2.3765   0.9341   3.8738   1.5667   0.1659   2.3132   18.080   4.3740   11.434   5.0697 6.645926 6.695784 
1 1 1    5    9   43 f   17.274   4.0292   3.1320   1.4684   7.5602   2.9276  -1.3240   2.9460   23.477   6.1585   11.072   5.1973 12.40459 8.058457 
1 1 1    5   10    0 o  213.667   2.3666  456.564   6.6453  457.642   17.056  455.875   10.887  213.852   3.9877  213.482   2.5499 0.3695221 4.733299 
1 1 1    5   10    1 o  335.430   3.6436  1114.05   15.867  1178.61   42.366  1075.39   25.369  343.033   6.1752  327.828   3.8692 15.20471 7.287234 
1 1 1    5   10    2 o  140.582   1.4019  196.735   2.7687  211.796   6.0488  184.022   5.1057  145.519   2.0783  135.645   1.8820 9.874405 2.803815 
1 1 1    5   10    3 o  161.358   1.5697  260.347   3.5810  268.115   7.2776  252.822   7.0502  163.727   2.2225  158.989   2.2172 4.737701 3.139327 
1 1 1    5   10    4 o  267.732   2.4560  706.775   9.1407  819.078   21.237  621.911   16.048  286.127   3.7111  249.337   3.2182 36.79059 4.912079 
1 1 1    5   10    5 o  486.139   5.7627  2365.09   39.571  2239.85   76.247  2500.20   82.265  472.789   8.0635  499.489   8.2349 -26.69992 11.52538 
1 1 1    5   10    6 o  416.928   4.4770  1730.56   24.708  1786.89   63.123  1694.33   40.600  422.377   7.4724  411.478   4.9334 10.89905 8.954042 
1 1 1    5   10    7 o   42.874   1.3256   18.383   1.1366   18.383   1.1366  ?   ?    42.874   1.3256  ?   ?       ?      ? 
1 1 1    5   10    8 o  344.627   3.1105  1186.21   15.132  1127.94   28.911  1250.20   31.749  335.767   4.3052  353.487   4.4908 -17.72012 6.221092 
1 1 1    5   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   10   12 o  223.182   2.0802  496.469   6.5343  529.984   14.088  467.478   12.187  230.179   3.0603  216.185   2.8186 13.99438 4.160469 
1 1 1    5   10   13 o   30.550   1.2099   9.3559   0.5207   10.383   1.0476   8.3405   1.0353   32.221   1.6255   28.878   1.7925 3.343487 2.419789 
1 1 1    5   10   14 o  590.786   4.8848  3498.81   40.806  3520.35   82.606  3477.78   80.640  592.570   6.9701  589.002   6.8455 3.567871 9.769513 
1 1 1    5   10   15 o  148.713   1.6400  221.054   3.4463  233.773   7.0932  209.034   6.7031  152.871   2.3200  144.556   2.3185 8.314774 3.279937 
1 1 1    5   10   16 o   59.650   1.0890   35.100   0.9042   40.633   2.0890   30.877   1.5944   63.737   1.6387   55.562   1.4348 8.175255 2.178057 
1 1 1    5   10   17 o   23.668   1.9972   5.9063   0.5926   2.9676   1.1121   9.2590   1.2687   16.915   3.4069   30.422   2.0852 -13.50690 3.994375 
1 1 1    5   10   18 o  264.776   2.6681  700.902   9.9691  739.089   20.985  666.344   18.991  271.622   3.8629  257.929   3.6815 13.69247 5.336189 
1 1 1    5   10   19 o  114.965   1.4122  131.665   2.2865  120.256   4.2731  144.796   4.9183  109.633   1.9488  120.297   2.0442 -10.66367 2.824324 
1 1 1    5   10   20 o  308.909   2.7805  956.142   12.113  948.897   23.169  964.079   25.384  307.713   3.7647  310.105   4.0928 -2.391724 5.560933 
1 1 1    5   10   21 o  228.704   2.2944  523.664   7.4180  534.512   15.148  513.254   14.537  231.021   3.2785  226.387   3.2106 4.633606 4.588727 
1 1 1    5   10   22 o  192.711   1.9923  371.646   5.3885  368.594   10.033  375.186   11.640  191.875   2.6145  193.546   3.0070 -1.671539 3.984662 
1 1 1    5   10   23 o   69.189   1.1567   48.009   1.1244   55.870   2.3071   40.535   2.1934   74.729   1.5436   63.649   1.7231 11.08047 2.313369 
1 1 1    5   10   24 o  199.307   2.0978  398.423   5.8922  406.152   11.320  390.033   12.288  201.345   2.8112  197.268   3.1145 4.077347 4.195599 
1 1 1    5   10   25 o  182.279   1.8708  332.730   4.8196  320.394   9.3880  345.744   9.9041  178.813   2.6251  185.746   2.6660 -6.933380 3.741508 
1 1 1    5   10   26 o   82.348   1.1765   67.605   1.3570   71.464   2.9983   64.414   2.4791   84.479   1.7746   80.217   1.5452 4.262192 2.353055 
1 1 1    5   10   27 o  126.429   1.5780  160.211   2.8204  164.880   5.7600  155.732   5.5265  128.232   2.2459  124.628   2.2172 3.603943 3.155991 
1 1 1    5   10   28 o   94.516   1.2954   89.216   1.7241   83.365   3.2225   95.948   3.7079   91.203   1.7667   97.828   1.8951 -6.624916 2.590862 
1 1 1    5   10   29 o   75.659   1.2666   56.304   1.3283   47.794   2.3040   67.888   3.1365   69.051   1.6683   82.266   1.9063 -13.21529 2.533247 
1 1 1    5   10   30 o   54.750   1.2637   29.703   0.9663   34.600   2.1995   25.866   1.7234   58.716   1.8730   50.784   1.6968 7.932178 2.527329 
1 1 1    5   10   31 o   62.662   1.3382   39.395   1.1818   44.642   2.4576   34.535   2.2764   66.685   1.8427   58.640   1.9410 8.044857 2.676355 
1 1 1    5   10   32 o  110.762   1.5041  123.200   2.3503  116.638   4.4636  130.499   4.9643  107.671   2.0728  113.853   2.1802 -6.181473 3.008253 
1 1 1    5   10   33 o   15.764   3.3514   2.6044   0.8236   3.1304   1.4991   1.9630   1.8278   17.085   4.3696   14.443   5.0826 2.642319 6.702719 
1 1 1    5   10   34 o   32.075   1.9017   10.209   0.8242   9.0962   1.3640   11.907   2.0828   29.990   2.2741   34.159   3.0487 -4.169401 3.803394 
1 1 1    5   10   35 o   49.530   1.6653   24.824   1.1575   23.780   2.1350   26.060   2.5283   48.443   2.2036   50.617   2.4974 -2.173992 3.330645 
1 1 1    5   10   36 o  109.366   1.5519  121.228   2.3962  116.275   4.5926  126.631   5.0104  107.070   2.1447  111.662   2.2436 -4.592239 3.103745 
1 1 1    5   10   37 f   43.416   1.8931   19.353   1.1610   19.986   2.2917   18.702   2.3531   44.170   2.5942   42.662   2.7579 1.508617 3.786263 
1 1 1    5   10   38 o   52.747   1.5635   28.449   1.1479   28.751   2.0920   28.081   2.5436   53.173   1.9672   52.321   2.4308 0.8513298 3.127059 
1 1 1    5   10   39 o   37.854   2.1909   14.836   1.1619   12.955   2.1012   17.163   2.5989   35.257   2.9799   40.450   3.2125 -5.192593 4.381740 
1 1 1    5   10   40 o   62.988   1.6333   41.102   1.4020   42.111   2.4515   39.755   3.2747   64.201   1.9092   61.775   2.6505 2.426212 3.266548 
1 1 1    5   10   41 o   35.878   2.0207   13.649   1.0161   13.910   1.9046   13.351   2.1780   36.408   2.6157   35.348   3.0809 1.059898 4.041481 
1 1 1    5   10   42 o   9.6872   3.2661  -1.8684   1.1790  -1.4930   1.9630  -2.4330   2.9522   8.9328   4.2059   10.442   4.9981 -1.508749 6.532254 
1 1 1    5   10   43 o   26.538   4.2631   9.4550   1.5558   8.5340   2.8877   10.531   3.3731   25.341   5.8173   27.734   6.2332 -2.392744 8.526111 
1 1 1    5   11    0 o  184.515   2.3568  337.604   5.5595  352.269   15.185  329.134   8.7706  187.630   4.0465  181.400   2.4175 6.229935 4.713614 
1 1 1    5   11    1 o  450.311   5.4586  2031.70   34.754  2088.76   70.696  1976.52   68.358  456.526   7.7428  444.096   7.6963 12.43008 10.91716 
1 1 1    5   11    2 o  293.520   3.1851  849.602   12.305  920.079   32.256  806.135   19.894  303.177   5.3197  283.864   3.5042 19.31299 6.370101 
1 1 1    5   11    3 o  398.188   5.0249  1587.63   28.275  1612.62   58.110  1563.96   55.072  401.225   7.2416  395.151   6.9684 6.074402 10.04984 
1 1 1    5   11    4 o  389.568   4.7291  1518.98   26.040  1561.03   53.413  1478.97   50.814  394.820   6.7642  384.315   6.6110 10.50525 9.458295 
1 1 1    5   11    5 o  500.714   6.0086  2509.86   42.480  2587.55   88.563  2438.25   81.638  508.125   8.7146  493.302   8.2747 14.82376 12.01730 
1 1 1    5   11    6 o  461.578   4.8484  2127.79   29.992  2162.21   74.315  2104.50   50.286  464.594   7.9978  458.562   5.4830 6.031921 9.696803 
1 1 1    5   11    7 o  679.433   11.414  4632.11  155.105  4632.11  155.105  ?   ?   679.433   11.414  ?   ?       ?      ? 
1 1 1    5   11    8 o  499.014   5.9142  2494.37   41.729  2534.96   84.766  2455.01   82.188  503.005   8.4259  495.024   8.3014 7.981476 11.82836 
1 1 1    5   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   11   10 o  545.102   6.4740  2967.11   49.433  3119.12  109.025  2841.01   90.440  557.737   9.7739  532.468   8.4925 25.26886 12.94802 
1 1 1    5   11   11 o  554.307   9.3079  3080.51  103.188  3080.51  103.188  ?   ?   554.307   9.3079  ?   ?       ?      ? 
1 1 1    5   11   12 o  231.691   2.1888  531.361   7.0752  598.302   16.119  478.989   12.611  244.555   3.2955  218.826   2.8814 25.72925 4.377556 
1 1 1    5   11   13 o  261.196   2.3302  680.087   8.5690  729.216   18.447  637.470   16.002  269.968   3.4166  252.424   3.1697 17.54411 4.660459 
1 1 1    5   11   14 f  143.707   1.5216  205.293   3.0713  187.481   5.6402  226.587   6.7430  136.907   2.0599  150.507   2.2401 -13.59961 3.043205 
1 1 1    5   11   15 o  207.048   1.8680  426.269   5.4297  467.813   11.947  391.658   9.9533  216.234   2.7625  197.861   2.5152 18.37286 3.736012 
1 1 1    5   11   16 o  172.205   1.6532  296.382   4.0207  286.439   7.7445  307.117   8.3620  169.206   2.2885  175.203   2.3864 -5.997406 3.306341 
1 1 1    5   11   17 o  266.811   2.5181  711.299   9.4700  679.977   17.882  746.560   20.131  260.595   3.4310  273.028   3.6866 -12.43323 5.036150 
1 1 1    5   11   18 o  173.540   1.8933  300.845   4.6249  291.290   8.6815  311.740   9.8980  170.604   2.5443  176.476   2.8043 -5.871964 3.786553 
1 1 1    5   11   19 o  147.400   1.6521  217.491   3.4408  219.930   6.7461  214.951   7.0226  148.247   2.2753  146.553   2.3959 1.693726 3.304153 
1 1 1    5   11   20 o  202.513   2.0394  407.562   5.7991  461.187   12.780  363.012   10.617  214.609   2.9774  190.417   2.7878 24.19208 4.078793 
1 1 1    5   11   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   11   22 o   78.491   1.2389   62.212   1.3563   73.925   2.7095   50.473   2.7156   85.960   1.5760   71.021   1.9119 14.93925 2.477715 
1 1 1    5   11   23 o  224.745   2.1606  506.120   6.8656  512.987   13.634  499.154   13.830  226.287   3.0124  223.204   3.0981 3.083527 4.321224 
1 1 1    5   11   24 o  174.069   1.7852  303.224   4.3899  313.267   9.0962  293.855   8.4849  176.848   2.5718  171.291   2.4767 5.556656 3.570459 
1 1 1    5   11   25 o   34.053   1.8584   11.315   0.8598   9.8181   1.4285   13.578   2.1596   31.308   2.2813   36.799   2.9344 -5.490540 3.716841 
1 1 1    5   11   26 o  144.651   1.7014  209.791   3.4805  211.842   6.9980  207.762   6.9243  145.354   2.4072  143.948   2.4051 1.406067 3.402862 
1 1 1    5   11   27 o  109.994   1.4735  121.055   2.2617  118.853   4.1103  123.749   5.0289  108.909   1.8871  111.080   2.2636 -2.171417 2.947021 
1 1 1    5   11   28 o   34.275   1.6578   12.069   0.7757   15.630   1.5483   8.4941   1.5544   39.480   1.9608   29.069   2.6737 10.41083 3.315611 
1 1 1    5   11   29 o   72.257   1.2854   52.445   1.3092   58.147   2.6511   46.882   2.5866   76.152   1.7407   68.362   1.8919 7.789925 2.570818 
1 1 1    5   11   30 o   17.813   2.5481   3.3696   0.6951   0.5652   1.3486   6.3529   1.4346   10.532   4.2192   25.095   2.8584 -14.56328 5.096258 
1 1 1    5   11   31 o   40.592   1.5316   16.447   0.8682   15.283   1.5606   17.907   1.9569   39.001   2.0007   42.182   2.3195 -3.180691 3.063162 
1 1 1    5   11   32 f   23.834   2.1537   5.9044   0.6981   7.0625   1.3087   4.5803   1.4961   26.458   2.4731   21.211   3.5267 5.247246 4.307400 
1 1 1    5   11   33 o   76.632   1.4844   58.825   1.5977   65.117   3.5082   53.563   2.9338   80.346   2.1832   72.918   2.0117 7.428185 2.968706 
1 1 1    5   11   34 o   86.355   1.3622   75.325   1.6581   72.137   3.4191   78.327   3.2195   84.541   2.0222   88.169   1.8257 -3.627769 2.724432 
1 1 1    5   11   35 o   41.965   1.5484   17.796   0.9155   18.884   1.9569   16.841   1.7203   43.146   2.2677   40.784   2.1090 2.361504 3.096883 
1 1 1    5   11   36 o   84.186   1.4665   72.154   1.7341   81.589   3.4652   62.703   3.4714   89.795   1.9295   78.576   2.2089 11.21925 2.932966 
1 1 1    5   11   37 o   53.248   1.5700   28.921   1.1696   29.427   2.1719   28.330   2.5344   53.838   2.0171   52.659   2.4064 1.179630 3.139990 
1 1 1    5   11   38 o   50.656   1.7362   26.313   1.2421   27.845   2.5897   24.902   2.3869   52.053   2.4876   49.259   2.4228 2.793510 3.472496 
1 1 1    5   11   39 o   45.661   2.0585   21.373   1.3082   18.235   2.3009   25.507   3.0321   41.940   2.7431   49.382   3.0700 -7.441723 4.116992 
1 1 1    5   11   40 o   40.018   1.8484   16.968   1.0145   19.744   1.9108   13.827   2.1627   43.811   2.1807   36.225   2.9850 7.585529 3.696756 
1 1 1    5   11   41 o   19.769   3.8358   4.9153   1.1124   5.3729   2.1350   4.4175   2.3224   20.939   5.1313   18.598   5.7030 2.341187 7.671647 
1 1 1    5   11   42 o   19.060   3.4459   4.5362   0.9779   5.4743   1.6435   3.1580   2.4146   22.228   3.6970   15.891   5.8164 6.336522 6.891876 
1 1 1    5   12    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   12    1 o  470.610   5.6430  2219.34   37.555  2201.00   75.166  2237.65   75.055  468.662   8.0192  472.557   7.9414 -3.895172 11.28594 
1 1 1    5   12    2 o  275.873   2.4181  761.337   9.4341  756.464   18.847  766.221   18.890  274.989   3.4268  276.757   3.4127 -1.768097 4.836274 
1 1 1    5   12    3 o  187.641   1.7599  349.439   4.6347  394.577   10.245  312.152   8.4634  198.620   2.5791  176.663   2.3953 21.95674 3.519839 
1 1 1    5   12    4 o  197.260   2.3663  382.791   6.1546  419.361   16.134  360.238   9.9502  204.738   3.9402  189.781   2.6215 14.95738 4.732578 
1 1 1    5   12    5 o  266.546   2.4096  710.661   9.0827  703.672   18.045  717.745   18.288  265.227   3.4018  267.865   3.4136 -2.638733 4.819202 
1 1 1    5   12    6 o  220.032   2.0733  480.685   6.4020  433.253   11.692  538.088   14.150  208.126   2.8089  231.939   3.0503 -23.81314 4.146578 
1 1 1    5   12    7 o  244.798   2.2296  599.406   7.7128  564.421   15.194  635.473   15.664  237.543   3.1982  252.054   3.1073 -14.51044 4.459107 
1 1 1    5   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   12    9 o   47.602   1.6164   22.980   1.0637   25.934   1.9968   19.612   2.2764   50.922   1.9606   44.281   2.5704 6.641586 3.232764 
1 1 1    5   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   12   11 o  441.139   3.7540  1945.46   23.394  2049.06   48.550  1849.11   45.149  452.456   5.3651  429.823   5.2521 22.63348 7.507931 
1 1 1    5   12   12 o   80.580   1.1258   64.849   1.2691   63.907   2.3286   65.977   2.7894   79.938   1.4565   81.222   1.7171 -1.283302 2.251644 
1 1 1    5   12   13 f  136.823   1.4499  183.228   2.7480  227.168   6.5157  151.179   4.7524  150.703   2.1618  122.943   1.9328 27.75975 2.899794 
1 1 1    5   12   14 f  346.170   2.9434  1198.32   14.393  1151.17   27.780  1249.03   29.869  339.116   4.0960  353.224   4.2281 -14.10760 5.886706 
1 1 1    5   12   15 o  155.960   1.5762  243.325   3.4750  243.419   6.8352  243.229   7.0687  155.991   2.1909  155.928   2.2666 0.6298828E-01 3.152411 
1 1 1    5   12   16 o  178.096   1.7814  317.078   4.4824  337.778   9.2498  297.615   8.6968  183.730   2.5172  172.461   2.5214 11.26889 3.562838 
1 1 1    5   12   17 o  155.577   1.6937  242.005   3.7224  259.612   7.6677  225.393   7.2346  161.072   2.3802  150.081   2.4102 10.99153 3.387408 
1 1 1    5   12   18 o  127.523   1.5773  162.169   2.8337  151.542   5.3146  174.308   6.0703  123.065   2.1592  131.980   2.2997 -8.915512 3.154503 
1 1 1    5   12   19 f   75.157   1.1817   55.136   1.2201   46.823   2.0675   67.105   2.9768   68.416   1.5109   81.898   1.8174 -13.48151 2.363421 
1 1 1    5   12   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   12   21 o  223.382   4.0177   0.0000   0.0000  ?   ?   500.238   17.950  ?   ?   223.382   4.0177      ?      ? 
1 1 1    5   12   22 o   69.310   1.1828   47.825   1.1540   53.017   2.4945   43.355   2.1473   72.793   1.7134   65.828   1.6310 6.964272 2.365573 
1 1 1    5   12   23 o  154.133   1.7106  237.770   3.7272  247.618   7.6032  228.299   7.3114  157.263   2.4174  151.003   2.4209 6.259872 3.421186 
1 1 1    5   12   24 o   62.512   1.1919   39.111   1.0494   39.196   1.9968   39.017   2.2118   62.585   1.5953   62.438   1.7712 0.1473274 2.383720 
1 1 1    5   12   25 o   39.028   1.9884   15.586   1.0383   17.077   1.8063   13.569   2.4422   41.290   2.1874   36.766   3.3213 4.524384 3.976891 
1 1 1    5   12   26 o   91.094   1.2511   83.266   1.6057   86.775   3.1089   79.519   3.3208   93.090   1.6698   89.098   1.8636 3.991859 2.502250 
1 1 1    5   12   27 o   56.191   1.0892   31.614   0.8651   31.267   1.6927   31.976   1.7695   55.877   1.5146   56.505   1.5658 -0.6277809 2.178481 
1 1 1    5   12   28 o   77.862   1.2027   60.945   1.3166   57.277   2.7402   64.337   2.5344   75.589   1.8126   80.135   1.5813 -4.546371 2.405421 
1 1 1    5   12   29 o   20.674   2.6324   4.3243   0.7474   1.3640   1.2687   8.5678   1.8186   12.208   4.2404   29.141   3.1204 -16.93342 5.264747 
1 1 1    5   12   30 f   41.313   1.5664   17.442   0.8923   20.082   1.6835   14.466   1.8985   44.724   1.8820   37.902   2.5045 6.822487 3.132829 
1 1 1    5   12   31 o   37.324   1.8138   14.554   0.9076   17.999   1.6927   10.571   1.9569   42.320   1.9999   32.328   3.0265 9.991135 3.627590 
1 1 1    5   12   32 o   42.308   1.4927   17.627   0.8756   14.036   1.5206   22.502   2.0644   37.349   2.0357   47.268   2.1837 -9.919250 2.985424 
1 1 1    5   12   33 o   78.501   1.4750   62.111   1.6362   61.292   3.1887   62.973   3.3608   77.982   2.0445   79.019   2.1266 -1.036423 2.949970 
1 1 1    5   12   34 o   43.138   1.6034   18.779   0.9756   20.690   2.0613   17.062   1.8524   45.213   2.2796   41.063   2.2556 4.149826 3.206897 
1 1 1    5   12   35 o   49.536   1.3929   24.866   0.9723   27.095   1.9354   22.616   1.9538   51.799   1.8681   47.273   2.0665 4.526024 2.785747 
1 1 1    5   12   36 f   73.526   1.4177   54.785   1.4718   59.305   2.9952   50.418   2.8938   76.531   1.9569   70.521   2.0518 6.010384 2.835305 
1 1 1    5   12   37 o   14.843   3.2030   2.3340   0.7200   1.6896   1.2349   3.2348   1.7265   12.723   4.1895   16.963   4.8461 -4.239096 6.406026 
1 1 1    5   12   38 o   32.839   2.2928   11.503   1.0350   13.864   2.0060   8.9856   2.1381   36.602   2.7403   29.077   3.6766 7.524321 4.585509 
1 1 1    5   12   39 o   51.663   1.8968   27.759   1.3705   28.812   2.5651   26.551   2.9430   52.886   2.4251   50.440   2.9173 2.446232 3.793673 
1 1 1    5   12   40 o   49.729   1.9082   26.178   1.3122   20.619   2.6665   31.565   2.5835   44.192   3.0169   55.265   2.3374 -11.07235 3.816455 
1 1 1    5   12   41 o   21.057   3.2852   5.6317   1.0305   8.1623   1.7910   2.2026   2.4269   27.586   3.2461   14.527   5.7125 13.05886 6.570381 
1 1 1    5   12   42 o   22.273   3.6489   6.1868   1.1224   5.9075   2.4299   6.4266   2.0859   21.374   5.6125   23.173   4.6646 -1.798935 7.297828 
1 1 1    5   13    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   13    1 o   55.347   1.0490   30.634   1.1612   30.634   1.1612  ?   ?    55.347   1.0490  ?   ?       ?      ? 
1 1 1    5   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   13    3 o  609.787   10.129   0.0000   0.0000  ?   ?   3728.85  123.525  ?   ?   609.787   10.129      ?      ? 
1 1 1    5   13    4 o  298.449   2.7062  890.372   11.397  908.804   23.851  873.504   21.827  301.401   3.9567  295.497   3.6932 5.903625 5.412487 
1 1 1    5   13    5 o  122.046   1.2772  148.395   2.1885  157.133   4.7800  141.017   4.0366  125.347   1.9067  118.746   1.6997 6.600525 2.554312 
1 1 1    5   13    6 o  526.125   6.1014  2772.24   45.374  2699.91   88.563  2848.23   93.045  519.104   8.5303  533.147   8.7260 -14.04382 12.20285 
1 1 1    5   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   13    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   13   10 o  354.052   4.3842  1254.27   21.934  1286.62   45.204  1223.79   42.609  358.476   6.3051  349.628   6.0934 8.848541 8.768349 
1 1 1    5   13   11 o  281.227   2.4902  790.178   9.8915  738.772   19.080  845.515   20.539  271.743   3.5107  290.712   3.5326 -18.96875 4.980391 
1 1 1    5   13   12 o  632.989   5.2169  4009.16   46.610  3792.14   88.965  4247.99   97.905  615.061   7.2322  650.916   7.5205 -35.85565 10.43375 
1 1 1    5   13   13 o  256.173   2.2980  656.278   8.3166  670.036   17.182  643.372   16.119  258.770   3.3199  253.576   3.1783 5.194748 4.595989 
1 1 1    5   13   14 o  195.246   1.9478  375.814   5.2530  338.473   9.0931  426.894   12.439  183.939   2.4718  206.552   3.0110 -22.61308 3.895601 
1 1 1    5   13   15 o  208.939   1.9914  435.514   5.8648  407.783   11.044  466.916   12.506  201.873   2.7353  216.006   2.8949 -14.13332 3.982748 
1 1 1    5   13   16 o   62.420   1.0119   38.739   0.8863   42.249   1.9538   35.826   1.6220   64.991   1.5031   59.849   1.3551 5.142868 2.023769 
1 1 1    5   13   17 o  259.380   2.4868  674.186   9.1097  689.037   17.839  658.688   18.616  262.314   3.4003  256.447   3.6297 5.866516 4.973604 
1 1 1    5   13   18 o   71.162   1.2574   50.338   1.2530   62.085   2.7341   40.400   2.3132   78.778   1.7353   63.547   1.8201 15.23140 2.514763 
1 1 1    5   13   19 o  118.799   1.4446  141.194   2.4264  145.877   4.9213  136.639   4.7862  120.742   2.0380  116.856   2.0479 3.885796 2.889144 
1 1 1    5   13   20 o  114.269   1.6329  130.700   2.6380  133.312   5.2470  128.059   5.3053  115.419   2.2730  113.119   2.3450 2.299522 3.265835 
1 1 1    5   13   21 o  247.871   2.3499  615.796   8.2289  626.107   16.137  605.067   16.792  250.003   3.2274  245.740   3.4165 4.262436 4.699873 
1 1 1    5   13   22 o   70.651   1.2134   50.021   1.2096   53.892   2.4177   46.144   2.4207   73.392   1.6471   67.909   1.7823 5.483070 2.426851 
1 1 1    5   13   23 f   79.030   1.3404   61.040   1.4439   53.511   2.4177   72.204   3.5850   73.129   1.6530   84.931   2.1106 -11.80177 2.680841 
1 1 1    5   13   24 o   16.440   2.5833   2.8493   0.6127   4.0673   1.1796   1.5329   1.2749   20.143   2.9282   12.737   4.2567 7.406683 5.166605 
1 1 1    5   13   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   13   26 o   38.286   1.2959   14.612   0.6985   12.896   1.3056   16.586   1.5022   35.881   1.8193   40.690   1.8459 -4.809143 2.591797 
1 1 1    5   13   27 o   66.887   1.2308   45.120   1.1526   49.536   2.2211   40.357   2.3962   70.323   1.5792   63.451   1.8882 6.871906 2.461534 
1 1 1    5   13   28 o   71.168   1.3812   50.411   1.3682   47.131   2.4361   54.614   3.1212   68.566   1.7765   73.770   2.1154 -5.204475 2.762416 
1 1 1    5   13   29 o   63.668   1.2871   40.653   1.1576   37.647   2.2641   43.797   2.3685   61.258   1.8480   66.078   1.7922 -4.820778 2.574299 
1 1 1    5   13   30 o   63.070   1.3604   39.305   1.1957   49.100   2.7433   31.737   2.1197   69.918   1.9618   56.222   1.8851 13.69632 2.720712 
1 1 1    5   13   31 o   77.806   1.3241   60.821   1.4569   61.572   2.9153   60.070   2.9123   78.288   1.8619   77.323   1.8832 0.9649734 2.648213 
1 1 1    5   13   32 o   99.927   1.5366  100.537   2.1699   94.968   4.2394  106.377   4.4452   97.090   2.1832  102.764   2.1628 -5.673874 3.073146 
1 1 1    5   13   33 o   30.289   2.0297   9.3370   0.8163   9.3972   1.3609   9.2467   2.0398   30.506   2.2305   30.071   3.3916 0.4353619 4.059357 
1 1 1    5   13   34 o   86.352   1.6009   75.689   1.9169   77.288   3.4683   73.713   4.2854   87.498   1.9819   85.205   2.5148 2.292877 3.201888 
1 1 1    5   13   35 o   49.925   1.7243   25.570   1.2010   28.729   2.3163   22.168   2.4945   53.241   2.1753   46.608   2.6760 6.632946 3.448578 
1 1 1    5   13   36 o   86.135   1.4388   75.233   1.7516   79.095   3.5420   71.455   3.4652   88.339   2.0048   83.931   2.0643 4.408630 2.877598 
1 1 1    5   13   37 o   48.503   1.7126   23.971   1.1694   26.478   2.5252   21.808   2.1780   50.824   2.4842   46.181   2.3581 4.642921 3.425241 
1 1 1    5   13   38 o   10.910   3.2273  -0.2032   0.9272   1.3978   1.4285  -3.1642   2.6419   12.143   4.4709   9.6773   4.6553 2.465576 6.454506 
1 1 1    5   13   39 o   59.603   1.6110   36.582   1.3545   34.449   2.7494   38.652   2.6696   57.816   2.3778   61.390   2.1743 -3.574535 3.221984 
1 1 1    5   13   40 o   37.022   2.0355   14.372   1.0291   14.088   1.7818   14.761   2.4361   36.862   2.4168   37.183   3.2759 -0.3210258 4.070907 
1 1 1    5   13   41 o   12.232   3.6196   0.9567   1.0487   0.6052   1.9968   1.3455   2.2088   11.507   4.9099   12.958   5.3197 -1.451327 7.239211 
1 1 1    5   13   42 o   18.746   3.3026   4.2836   0.8658   4.5343   1.5360   3.9598   1.9845   19.795   4.0198   17.698   5.2411 2.097172 6.605108 
1 1 1    5   14    0 o  365.624   4.2517  1314.43   19.355  1257.86   29.639  1420.89   55.787  354.579   4.1794  376.668   7.4054 -22.08868 8.503366 
1 1 1    5   14    1 o  738.087   11.945   0.0000   0.0000  ?   ?   5468.62  176.333  ?   ?   738.087   11.945      ?      ? 
1 1 1    5   14    2 o  327.322   2.8033  1067.99   12.930  989.672   24.269  1157.30   27.673  314.528   3.8580  340.116   4.0681 -25.58826 5.606543 
1 1 1    5   14    3 o  418.275   4.4217  1714.57   23.873  1902.88   65.335  1606.15   37.620  435.898   7.4943  400.651   4.6948 35.24664 8.843427 
1 1 1    5   14    4 o  448.860   5.4933  2018.36   34.858  1986.55   70.336  2049.62   69.108  445.341   7.8969  452.379   7.6382 -7.037964 10.98654 
1 1 1    5   14    5 o  460.605   7.6919  2124.94   70.859  2124.94   70.859  ?   ?   460.605   7.6919  ?   ?       ?      ? 
1 1 1    5   14    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14    9 f  275.115   3.5404  754.873   13.669  793.042   29.875  722.681   25.197  281.491   5.3066  268.739   4.6879 12.75250 7.080707 
1 1 1    5   14   10 o  147.238   1.5312  213.442   3.1258  247.677   7.3359  188.025   5.4467  157.363   2.3309  137.113   1.9862 20.25003 3.062358 
1 1 1    5   14   11 o  263.462   2.4341  690.120   9.0123  624.338   16.592  768.337   19.728  249.809   3.3209  277.115   3.5596 -27.30559 4.868179 
1 1 1    5   14   12 f  107.021   1.2382  114.555   1.8739  115.135   3.7355  113.971   3.7601  107.293   1.7408  106.748   1.7612 0.5440674 2.476351 
1 1 1    5   14   13 o  286.788   2.5417  823.031   10.307  813.545   20.364  832.754   20.871  285.116   3.5712  288.459   3.6177 -3.343475 5.083442 
1 1 1    5   14   14 o  311.172   2.7620  968.571   12.141  940.544   23.458  998.639   25.166  306.517   3.8265  315.827   3.9841 -9.310059 5.524068 
1 1 1    5   14   15 o  165.663   1.6697  274.853   3.9063  286.338   7.7199  263.089   7.9073  169.173   2.2817  162.154   2.4382 7.019073 3.339305 
1 1 1    5   14   16 o  169.994   1.7473  287.601   4.1763  316.413   9.1023  263.175   7.7169  177.814   2.5595  162.175   2.3792 15.63928 3.494506 
1 1 1    5   14   17 o  126.323   1.5116  157.870   2.6725  191.183   5.9843  130.987   4.8292  138.228   2.1646  114.417   2.1103 23.81056 3.023105 
1 1 1    5   14   18 o  251.936   2.4274  634.610   8.6145  613.619   16.236  658.338   18.352  247.524   3.2796  256.347   3.5795 -8.823410 4.854767 
1 1 1    5   14   19 o   36.976   1.4515   13.053   0.7276   9.4955   1.1919   18.629   1.8678   30.806   1.9346   43.146   2.1645 -12.33950 2.903034 
1 1 1    5   14   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14   21 o   60.102   1.1997   36.110   1.0188   37.448   2.1074   34.858   1.9722   61.178   1.7223   59.026   1.6706 2.152359 2.399478 
1 1 1    5   14   22 f   94.319   1.2355   88.989   1.6476   91.297   3.3546   86.762   3.2379   95.520   1.7560   93.119   1.7386 2.401657 2.471056 
1 1 1    5   14   23 o  169.180   1.8034  286.821   4.3024  319.405   8.8074  255.704   8.4111  178.587   2.4659  159.773   2.6322 18.81412 3.606796 
1 1 1    5   14   24 o  172.324   1.8578  298.010   4.5175  312.382   8.8811  283.131   9.1945  176.574   2.5148  168.075   2.7352 8.499786 3.715640 
1 1 1    5   14   25 o  117.617   1.5193  138.587   2.5250  147.637   5.1487  129.878   4.9551  121.387   2.1208  113.846   2.1762 7.540558 3.038696 
1 1 1    5   14   26 o   52.711   1.3943   27.862   1.0374   30.345   2.1043   25.448   2.0459   55.032   1.9119   50.390   2.0301 4.641781 2.788664 
1 1 1    5   14   27 f   30.097   1.8525   8.9488   0.7760   7.4987   1.3640   10.863   1.8002   27.324   2.4959   32.871   2.7382 -5.547649 3.705094 
1 1 1    5   14   28 o   35.206   1.4628   12.472   0.7252   11.698   1.4930   13.203   1.4100   34.134   2.1870   36.279   1.9434 -2.145027 2.925659 
1 1 1    5   14   29 o   58.670   1.2757   34.065   1.0452   42.142   2.3685   27.685   1.8708   64.808   1.8273   52.533   1.7807 12.27518 2.551443 
1 1 1    5   14   30 o   34.459   1.7553   11.956   0.8481   14.429   1.7848   9.7167   1.6159   37.866   2.3568   31.052   2.6019 6.813982 3.510614 
1 1 1    5   14   31 o   21.588   2.8485   5.2398   0.8112   7.4189   1.5022   2.6819   1.7633   27.094   2.7723   16.083   4.9770 11.01104 5.697048 
1 1 1    5   14   32 o   67.776   1.3223   45.812   1.2577   39.183   2.3009   53.803   2.7740   62.420   1.8431   73.131   1.8966 -10.71144 2.644635 
1 1 1    5   14   33 o   55.452   1.4532   31.062   1.1368   32.314   2.2211   29.749   2.3286   56.620   1.9614   54.284   2.1448 2.335884 2.906423 
1 1 1    5   14   34 o   29.823   1.7884   9.1863   0.7327   10.377   1.3578   7.7906   1.5913   32.028   2.1197   27.617   2.8810 4.411274 3.576796 
1 1 1    5   14   35 o   57.775   1.4460   33.979   1.1719   38.434   2.3224   29.442   2.3654   61.673   1.8829   53.878   2.1952 7.794533 2.892057 
1 1 1    5   14   36 o   63.825   1.6466   41.395   1.4817   39.091   2.7986   43.988   3.1488   61.977   2.2578   65.672   2.3974 -3.694595 3.293149 
1 1 1    5   14   37 o   39.016   1.8350   15.770   0.9958   16.994   1.8616   14.362   2.1412   40.779   2.2826   37.254   2.8738 3.524910 3.669977 
1 1 1    5   14   38 o   34.961   2.2949   12.929   1.1215   11.167   2.2948   14.613   2.1934   32.457   3.5351   37.465   2.9273 -5.007538 4.589743 
1 1 1    5   14   39 o   53.695   1.6692   29.785   1.2618   28.871   2.6358   30.625   2.4207   52.807   2.4957   54.584   2.2175 -1.776981 3.338493 
1 1 1    5   14   40 o   26.036   3.2014   8.6661   1.1384   2.4392   2.3255   14.638   2.2303   14.903   5.6564   37.168   3.0002 -22.26517 6.402822 
1 1 1    5   14   41 o   16.775   3.6826   3.4551   0.9605   3.3823   1.7940   3.5389   2.0675   16.674   4.9925   16.875   5.4149 -0.2007313 7.365196 
1 1 1    5   14   42 o   17.245   3.8347   3.7509   1.1197   2.0521   2.2395   5.4497   2.2395   13.841   5.4733   20.649   5.3723 -6.807209 7.669348 
1 1 1    5   15    0 o  303.841   3.1065  932.935   13.128  1033.51   24.816  819.968   27.872  321.420   3.8603  286.262   4.8683 35.15814 6.213088 
1 1 1    5   15    1 o  396.263   4.8585  1570.19   27.196  1485.46   52.467  1661.38   56.463  385.182   6.8106  407.343   6.9307 -22.16141 9.716949 
1 1 1    5   15    2 o  222.026   1.9893  493.074   6.2461  497.295   12.478  488.844   12.506  222.978   2.7981  221.075   2.8285 1.903259 3.978674 
1 1 1    5   15    3 o   32.356   1.3530   10.469   0.8755   10.469   0.8755  ?   ?    32.356   1.3530  ?   ?       ?      ? 
1 1 1    5   15    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   15    8 o  544.132   8.8860   0.0000   0.0000  ?   ?   2967.74   96.703  ?   ?   544.132   8.8860      ?      ? 
1 1 1    5   15    9 o   32.425   1.5652   10.463   0.7117   8.5248   1.3240   12.715   1.5391   29.195   2.2676   35.655   2.1583 -6.460585 3.130499 
1 1 1    5   15   10 o  290.604   2.5821  843.390   10.594  901.886   22.177  789.884   20.284  300.233   3.6933  280.976   3.6096 19.25674 5.164263 
1 1 1    5   15   11 o  134.225   1.4493  176.158   2.6705  152.331   4.5281  210.410   6.5096  123.412   1.8346  145.037   2.2441 -21.62495 2.898547 
1 1 1    5   15   12 f  351.280   2.9922  1235.27   14.862  1234.51   30.020  1236.01   29.436  351.170   4.2742  351.390   4.1885 -0.2201538 5.984352 
1 1 1    5   15   13 o   94.964   1.1482   89.931   1.5358   78.265   2.9092  102.976   3.2532   88.460   1.6444  101.468   1.6031 -13.00890 2.296472 
1 1 1    5   15   14 o  280.372   2.4539  783.484   9.6795  729.034   17.980  846.977   20.966  269.878   3.3312  290.867   3.6041 -20.98889 4.907815 
1 1 1    5   15   15 o  241.086   2.1820  581.611   7.4369  563.094   14.595  600.849   15.163  237.176   3.0768  244.996   3.0946 -7.820740 4.363902 
1 1 1    5   15   16 o  210.462   1.9873  442.159   5.8959  470.148   12.549  417.355   11.121  216.721   2.8952  204.203   2.7229 12.51814 3.974507 
1 1 1    5   15   17 o   97.480   1.2848   94.869   1.7634  109.314   3.7140   81.810   3.3577  104.531   1.7765   90.428   1.8566 14.10301 2.569597 
1 1 1    5   15   18 o   80.647   1.1637   64.450   1.3146   78.477   2.9123   52.909   2.3962   88.570   1.6440   72.724   1.6474 15.84568 2.327432 
1 1 1    5   15   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   15   20 o  206.022   2.9188   0.0000   0.0000  ?   ?   425.023   12.027  ?   ?   206.022   2.9188      ?      ? 
1 1 1    5   15   21 o  295.836   2.7596  877.759   11.541  914.488   23.273  841.632   22.893  301.986   3.8534  289.686   3.9513 12.29959 5.519165 
1 1 1    5   15   22 o  124.276   1.4232  154.295   2.4968  145.825   4.7739  163.584   5.2347  120.709   1.9774  127.844   2.0473 -7.135361 2.846349 
1 1 1    5   15   23 o  158.431   1.7345  251.590   3.8821  262.438   7.7138  240.599   7.8152  161.878   2.3826  154.983   2.5213 6.895523 3.468956 
1 1 1    5   15   24 o  230.395   2.4362  532.961   7.9372  539.093   15.839  526.802   15.910  231.731   3.4176  229.060   3.4729 2.671448 4.872443 
1 1 1    5   15   25 o   52.630   1.2199   27.749   0.9069   29.752   1.8371   25.796   1.7910   54.509   1.6851   50.752   1.7644 3.757099 2.439842 
1 1 1    5   15   26 o   65.200   1.2740   42.593   1.1734   42.627   2.2856   42.556   2.4115   65.231   1.7519   65.170   1.8502 0.6085205E-01 2.548017 
1 1 1    5   15   27 o  123.691   1.5540  152.863   2.7078  137.715   5.0719  170.213   5.8091  117.152   2.1646  130.230   2.2303 -13.07799 3.108073 
1 1 1    5   15   28 o   70.783   1.2096   50.876   1.1824   56.396   2.1934   44.421   2.5651   75.026   1.4618   66.540   1.9275 8.486443 2.419103 
1 1 1    5   15   29 o   51.438   1.3884   26.465   0.9864   25.765   1.7388   27.384   2.2794   50.679   1.7154   52.197   2.1835 -1.517246 2.776757 
1 1 1    5   15   30 o   32.008   1.5539   10.278   0.6999   11.962   1.4807   8.7675   1.3271   34.494   2.1463   29.523   2.2476 4.970984 3.107818 
1 1 1    5   15   31 o  109.688   1.5279  121.187   2.3677  128.538   4.7647  113.925   4.7063  113.014   2.1080  106.362   2.2124 6.652321 3.055876 
1 1 1    5   15   32 o   16.725   3.0032   2.9389   0.8201   4.6111   1.4039   0.5898   1.9722   21.268   3.3006   12.182   5.0182 9.085797 6.006346 
1 1 1    5   15   33 o   76.801   1.5884   59.636   1.7217   59.434   3.3178   59.855   3.5789   76.696   2.1629   76.905   2.3268 -0.2089310 3.176838 
1 1 1    5   15   34 o   31.898   2.0368   10.363   0.9137   11.151   1.9814   9.6891   1.6957   32.987   3.0034   30.808   2.7521 2.178911 4.073610 
1 1 1    5   15   35 o   47.552   1.6073   23.006   1.0783   24.972   2.1658   21.055   2.1473   49.608   2.1829   45.496   2.3599 4.111942 3.214640 
1 1 1    5   15   36 o   65.547   1.5296   43.906   1.4050   47.241   2.6911   40.262   2.9399   68.257   1.9713   62.837   2.3393 5.420254 3.059150 
1 1 1    5   15   37 o   56.672   1.5909   33.216   1.2517   38.323   2.4146   27.719   2.5989   61.394   1.9665   51.950   2.5014 9.444290 3.181798 
1 1 1    5   15   38 o   19.083   3.1561   4.0288   0.8547   2.2979   1.5176   6.2607   1.9569   14.435   4.6400   23.731   4.2794 -9.295691 6.312113 
1 1 1    5   15   39 o   36.583   2.1053   14.114   1.0803   14.647   2.0459   13.517   2.2886   37.461   2.7308   35.705   3.2049 1.755981 4.210531 
1 1 1    5   15   40 o   37.218   1.9523   14.612   1.0218   14.905   1.9446   14.288   2.1535   37.734   2.5767   36.702   2.9338 1.032341 3.904641 
1 1 1    5   15   41 o   11.814   3.2329   1.2969   0.7781   0.9216   1.6435   1.6343   1.4776   11.221   4.5947   12.406   4.5491 -1.185563 6.465731 
1 1 1    5   15   42 o   14.303   3.7571   2.0129   1.1328   3.2963   1.7234  -0.4485   3.3055   16.268   4.8977   12.337   5.6989 3.930987 7.514279 
1 1 1    5   16    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   16    5 o  355.057   3.0356  1258.33   15.210  1363.58   32.010  1163.04   28.981  369.168   4.3354  340.946   4.2501 28.22211 6.071212 
1 1 1    5   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   16    7 o  138.329   2.0336  191.362   3.9776  196.491   8.0609  186.366   7.8520  140.158   2.8757  136.499   2.8762 3.658966 4.067192 
1 1 1    5   16    8 o  309.779   3.8295  953.878   16.633  1052.09   36.882  873.206   30.296  324.186   5.6885  295.373   5.1284 28.81369 7.658950 
1 1 1    5   16    9 o  348.238   3.0171  1213.37   14.842  1220.05   30.579  1207.07   28.840  349.163   4.3789  347.313   4.1519 1.850037 6.034265 
1 1 1    5   16   10 o   55.374   0.9408   30.943   0.7268   34.581   1.3947   26.984   1.5176   58.804   1.1859   51.944   1.4608 6.860149 1.881533 
1 1 1    5   16   11 o  423.956   3.5783  1797.99   21.414  1855.33   44.781  1745.44   41.039  430.409   5.2021  417.503   4.9148 12.90646 7.156597 
1 1 1    5   16   12 o  202.477   2.0142  410.316   5.7636  430.955   11.597  389.922   11.459  207.543   2.7938  197.411   2.9022 10.13142 4.028435 
1 1 1    5   16   13 o  431.107   3.6536  1862.37   22.274  1898.01   44.802  1827.13   44.295  435.213   5.1471  427.002   5.1868 8.210876 7.307227 
1 1 1    5   16   14 o  176.031   1.6041  308.952   3.9795  334.780   8.5033  286.230   7.4803  182.921   2.3243  169.142   2.2113 13.77852 3.208123 
1 1 1    5   16   15 o  149.951   1.5585  225.074   3.3023  212.963   6.5679  237.321   6.6417  145.891   2.2510  154.012   2.1562 -8.121017 3.117081 
1 1 1    5   16   16 o  260.660   2.3919  674.468   8.7424  769.667   19.443  596.686   15.885  277.213   3.5068  244.108   3.2537 33.10498 4.783782 
1 1 1    5   16   17 o  138.035   1.5670  190.657   3.0562  190.234   5.9627  191.103   6.2699  137.880   2.1623  138.190   2.2686 -0.3100891 3.134025 
1 1 1    5   16   18 o  227.466   3.3621   0.0000   0.0000  ?   ?   518.292   15.295  ?   ?   227.466   3.3621      ?      ? 
1 1 1    5   16   19 o   93.055   1.5200   85.532   1.9746   74.198   3.5144  100.067   4.5066   86.113   2.0406   99.998   2.2534 -13.88482 3.039987 
1 1 1    5   16   20 o  131.003   1.5116  171.481   2.7928  192.058   5.8337  152.583   5.3576  138.532   2.1056  123.474   2.1695 15.05769 3.023268 
1 1 1    5   16   21 o  224.711   2.1993  505.451   6.9831  526.049   14.429  486.134   13.532  229.138   3.1486  220.284   3.0715 8.854340 4.398611 
1 1 1    5   16   22 o  127.422   1.4553  162.280   2.6171  178.667   5.4497  147.139   5.0350  133.603   2.0395  121.242   2.0764 12.36168 2.910536 
1 1 1    5   16   23 o  129.125   1.5105  166.061   2.7440  191.447   5.9197  144.126   5.1149  138.274   2.1406  119.975   2.1316 18.29934 3.020923 
1 1 1    5   16   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   16   25 o   55.668   1.2068   31.279   0.9392   36.422   1.8678   26.078   1.8893   60.314   1.5484   51.023   1.8514 9.291176 2.413553 
1 1 1    5   16   26 o   92.524   1.2822   84.547   1.6499   74.035   2.9000   98.421   3.8277   85.963   1.6867   99.086   1.9315 -13.12240 2.564345 
1 1 1    5   16   27 o   64.046   1.2336   41.066   1.1161   43.678   2.3132   38.630   2.1565   66.011   1.7521   62.081   1.7369 3.929817 2.467129 
1 1 1    5   16   28 o   24.448   2.0804   6.0782   0.7020   6.4881   1.2780   5.5787   1.5575   25.397   2.5159   23.500   3.3139 1.897326 4.160736 
1 1 1    5   16   29 o   14.145   3.1259   1.7828   0.7954   3.0812   1.3179  -0.1935   2.0060   17.074   3.9371   11.217   4.8564 5.857412 6.251806 
1 1 1    5   16   30 o   94.963   1.3781   90.558   1.8498   94.808   3.7908   86.507   3.6127   97.137   1.9513   92.789   1.9467 4.348595 2.756298 
1 1 1    5   16   31 o   25.091   1.9529   6.3938   0.6888   5.6801   1.3916   7.0932   1.3640   23.680   2.9383   26.502   2.5733 -2.821640 3.905855 
1 1 1    5   16   32 o   42.657   1.6146   18.228   0.9669   15.977   1.7695   20.939   2.1320   39.788   2.2236   45.525   2.3415 -5.737629 3.229130 
1 1 1    5   16   33 o   55.796   1.6200   32.290   1.2322   41.073   2.4207   23.184   2.5098   63.823   1.8965   47.770   2.6270 16.05271 3.239996 
1 1 1    5   16   34 o   58.439   1.4496   34.192   1.1661   31.918   2.0183   37.303   2.7617   56.242   1.7943   60.636   2.2773 -4.393993 2.899229 
1 1 1    5   16   35 o   39.810   1.8895   16.169   1.0585   16.970   2.2764   15.474   1.9784   40.685   2.7975   38.934   2.5407 1.750900 3.779027 
1 1 1    5   16   36 o   21.136   3.1315   4.9823   0.8996   4.1103   2.0490   5.6648   1.6036   18.985   5.2316   23.287   3.4431 -4.301136 6.262961 
1 1 1    5   16   37 o   37.178   2.0194   14.371   1.0559   15.348   2.0521   13.336   2.1750   38.570   2.6602   35.786   3.0389 2.784317 4.038772 
1 1 1    5   16   38 o   46.762   2.0361   22.688   1.3399   21.710   2.5068   23.811   2.8785   45.768   2.7385   47.755   3.0137 -1.987087 4.072119 
1 1 1    5   16   39 o   24.996   3.1852   7.4174   1.0311   9.2344   1.8524   5.1364   2.3255   29.529   3.1366   20.462   5.5448 9.067490 6.370425 
1 1 1    5   16   40 o   38.783   2.1339   16.110   1.1196   15.428   2.6388   16.613   1.9446   37.649   3.5045   39.916   2.4358 -2.266960 4.267896 
1 1 1    5   16   41 o   25.979   2.6504   7.5121   0.9690   8.1131   1.9108   6.8936   1.9661   27.194   3.5133   24.765   3.9694 2.428366 5.300898 
1 1 1    5   16   42 o   11.523   3.7194  -0.7671   1.3508   0.9708   1.9630  -4.6019   4.3315   11.679   4.9207   11.366   5.5787 0.3128376 7.438711 
1 1 1    5   17    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17    3 o  527.343   6.2032  2764.76   45.779  2526.31   82.692  3060.47  102.552  502.143   8.2339  552.543   9.2800 -50.40002 12.40631 
1 1 1    5   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17    6 o  499.648   8.0103   0.0000   0.0000  ?   ?   2501.38   80.047  ?   ?   499.648   8.0103      ?      ? 
1 1 1    5   17    7 o  169.652   2.0523  284.843   4.5407  301.151   12.024  274.947   7.2960  173.502   3.4650  165.802   2.2002 7.700241 4.104559 
1 1 1    5   17    8 o  272.329   2.4184  742.030   9.3117  746.778   18.429  737.181   18.822  273.212   3.3726  271.447   3.4670 1.764618 4.836817 
1 1 1    5   17    9 o  230.062   2.1268  529.449   6.9189  517.813   13.689  541.341   13.990  227.507   3.0084  232.618   3.0070 -5.111389 4.253596 
1 1 1    5   17   10 o  188.383   1.8378  354.815   4.8935  366.290   10.045  343.916   9.5416  191.351   2.6249  185.416   2.5730 5.934647 3.675657 
1 1 1    5   17   11 o   44.131   1.0028   18.358   0.5852   31.187   1.5421   10.512   0.9431   55.842   1.3808   32.421   1.4545 23.42128 2.005529 
1 1 1    5   17   12 o  121.848   1.3428  148.503   2.3139  149.579   4.6571  147.441   4.5988  122.286   1.9042  121.409   1.8939 0.8769684 2.685686 
1 1 1    5   17   13 o  280.424   2.5095  786.121   9.9362  825.132   20.770  750.342   19.049  287.078   3.6174  273.771   3.4791 13.30713 5.018967 
1 1 1    5   17   14 o   48.827   1.0344   23.785   0.7094   19.738   1.3394   28.342   1.5084   44.421   1.5076   53.232   1.4168 -8.810116 2.068844 
1 1 1    5   17   15 o   25.751   1.4463   6.6210   0.5239   7.7414   1.1059   5.6125   0.9953   27.817   1.9879   23.684   2.1012 4.132309 2.892529 
1 1 1    5   17   16 f   18.817   2.0000   3.6276   0.5093   3.2870   1.1028   3.9199   0.9462   17.843   3.2071   19.791   2.3904 -1.948366 3.999981 
1 1 1    5   17   17 o  129.369   1.5026  167.103   2.7424  177.141   5.7938  158.082   5.2070  133.047   2.1773  125.690   2.0714 7.356728 3.005229 
1 1 1    5   17   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17   19 o   72.270   1.4976   52.608   1.5162   46.565   3.1273   58.294   2.9430   68.211   2.2924   76.329   1.9278 -8.117615 2.995237 
1 1 1    5   17   20 o  103.474   1.3574  107.320   1.9786  120.358   4.0212   94.691   3.8953  109.674   1.8333   97.273   2.0022 12.40025 2.714750 
1 1 1    5   17   21 o  220.472   2.2148  486.724   6.9004  515.315   14.168  459.577   13.452  226.781   3.1237  214.163   3.1407 12.61794 4.429606 
1 1 1    5   17   22 o   64.001   1.1501   40.500   1.0296   33.396   1.8555   49.358   2.3132   57.770   1.6059   70.231   1.6469 -12.46090 2.300240 
1 1 1    5   17   23 o  161.343   1.7803  260.820   4.0614  260.177   8.0271  261.479   8.2207  161.145   2.4907  161.541   2.5445 -0.3961182 3.560559 
1 1 1    5   17   24 o   15.849   2.8772   2.5921   0.6616   1.7234   1.2442   3.5789   1.4131   13.197   4.1972   18.502   3.9366 -5.305035 5.754384 
1 1 1    5   17   25 o   48.540   1.2860   23.082   0.8520   20.346   1.4316   27.104   2.1043   45.076   1.5879   52.004   2.0232 -6.928555 2.571961 
1 1 1    5   17   26 o   52.516   1.1867   27.601   0.8798   30.201   1.8248   25.181   1.6988   54.902   1.6618   50.130   1.6944 4.771706 2.373342 
1 1 1    5   17   27 o  132.846   1.6582  174.128   3.0306  154.730   5.1855  201.409   7.2929  124.165   2.0882  141.527   2.5765 -17.36240 3.316443 
1 1 1    5   17   28 o   83.644   1.3320   70.220   1.5726   70.545   3.0413   69.873   3.2563   83.855   1.8134   83.433   1.9515 0.4221344 2.663946 
1 1 1    5   17   29 o  102.299   1.3999  105.142   2.0244  108.779   4.0581  101.520   4.0397  104.072   1.9497  100.526   2.0093 3.545921 2.799715 
1 1 1    5   17   30 f   54.427   1.3869   29.777   1.0675   29.832   2.1228   29.722   2.1473   54.479   1.9482   54.375   1.9746 0.1048508 2.773890 
1 1 1    5   17   31 o   84.306   1.4621   71.570   1.7283   71.719   3.2164   71.396   3.7355   84.444   1.9044   84.168   2.2191 0.2763519 2.924275 
1 1 1    5   17   32 o   85.266   1.4842   73.663   1.7782   81.288   3.4990   65.784   3.6157   89.824   1.9477   80.709   2.2400 9.115761 2.968351 
1 1 1    5   17   33 o   28.681   2.4569   8.5465   0.9807   6.8413   1.9599   10.254   1.9630   25.707   3.8120   31.656   3.1006 -5.948544 4.913761 
1 1 1    5   17   34 o   14.586   3.3707   2.1572   0.8353   1.2749   1.7695   2.9460   1.5821   12.752   4.9071   16.419   4.6226 -3.666835 6.741486 
1 1 1    5   17   35 o   12.113   3.4612   0.6992   0.9021   1.4408   1.3609  -0.7588   2.6757   12.303   4.3799   11.923   5.3607 0.3802004 6.922456 
1 1 1    5   17   36 o   29.694   2.5930   10.112   0.9166   13.050   1.6097   6.2269   2.1289   35.766   2.2504   23.623   4.6722 12.14283 5.185936 
1 1 1    5   17   37 f   21.935   3.1524   5.4081   0.9438   5.4313   1.9016   5.3852   1.8739   21.969   4.4830   21.900   4.4332 0.6911850E-01 6.304772 
1 1 1    5   17   38 o   47.854   1.8028   23.670   1.1500   23.657   1.9261   23.688   2.8539   48.140   2.0006   47.569   2.9998 0.5712166 3.605670 
1 1 1    5   17   39 o   10.679   3.3563  -0.1520   1.0091  -0.2273   1.8493  -0.0614   2.2211   10.142   4.5109   11.215   4.9709 -1.073754 6.712529 
1 1 1    5   17   40 o   36.247   2.1163   13.946   1.0457   13.950   1.8186   13.941   2.4607   36.579   2.4859   35.914   3.4258 0.6653442 4.232679 
1 1 1    5   17   41 o   15.629   3.4541   2.8555   0.9312   1.1919   1.8278   4.5834   1.8985   11.961   4.8629   19.297   4.9067 -7.335336 6.908228 
1 1 1    5   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   18    5 o  134.012   2.7233  179.635   7.2991  179.635   7.2991  ?   ?   134.012   2.7233  ?   ?       ?      ? 
1 1 1    5   18    6 o  513.788   5.9364   0.0000   0.0000  ?   ?   2643.07   61.001  ?   ?   513.788   5.9364      ?      ? 
1 1 1    5   18    7 o  192.477   1.7571  369.067   4.7601  344.098   8.8658  398.017   10.279  185.477   2.3900  199.477   2.5765 -13.99966 3.514292 
1 1 1    5   18    8 o  200.292   1.8989  398.222   5.3191  437.658   11.938  366.529   9.5938  209.162   2.8537  191.421   2.5060 17.74132 3.797830 
1 1 1    5   18    9 o  302.963   2.7256  915.217   11.612  974.094   25.163  864.764   21.562  311.966   4.0329  293.960   3.6676 18.00528 5.451198 
1 1 1    5   18   10 o   69.096   0.9838   47.854   0.9584   51.471   1.8985   44.166   1.9354   71.740   1.3232   66.453   1.4562 5.286400 1.967555 
1 1 1    5   18   11 o   40.368   0.9404   16.176   0.5331   14.368   0.9769   18.349   1.1735   37.903   1.2887   42.833   1.3699 -4.930370 1.880757 
1 1 1    5   18   12 o  200.466   1.9251  401.955   5.4552  412.413   11.170  391.971   10.663  203.012   2.7510  197.920   2.6937 5.092361 3.850233 
1 1 1    5   18   13 o   48.552   0.9720   23.548   0.6659   24.349   1.3978   22.819   1.2718   49.339   1.4165   47.765   1.3313 1.574558 1.943930 
1 1 1    5   18   14 o   10.070   2.5973   0.7809   0.4899   1.0875   0.9001   0.4147   1.0752   10.737   3.5767   9.4030   3.7672 1.334092 5.194656 
1 1 1    5   18   15 o   54.326   1.0980   29.567   0.8260   21.206   1.5421   39.211   1.7787   46.042   1.6747   62.610   1.4204 -16.56888 2.195987 
1 1 1    5   18   16 o  141.350   1.5752  195.556   3.0774  239.447   7.3574  163.999   5.2900  154.678   2.3783  128.023   2.0660 26.65524 3.150369 
1 1 1    5   18   17 o  207.191   2.0389  429.758   5.9727  425.195   11.757  434.470   12.141  206.077   2.8525  208.306   2.9141 -2.229782 4.077816 
1 1 1    5   18   18 o  159.402   2.6422   0.0000   0.0000  ?   ?   254.340   8.4234  ?   ?   159.402   2.6422      ?      ? 
1 1 1    5   18   19 o   73.671   1.1978   54.417   1.2400   56.208   2.3562   52.427   2.6173   74.956   1.5717   72.386   1.8079 2.570366 2.395596 
1 1 1    5   18   20 o   74.105   1.1693   54.959   1.2229   60.270   2.4975   49.865   2.3962   77.614   1.6089   70.595   1.6971 7.018768 2.338560 
1 1 1    5   18   21 o  157.313   1.8645  248.203   4.1385  259.009   8.1101  236.943   8.4511  160.824   2.5214  153.801   2.7474 7.023392 3.729035 
1 1 1    5   18   22 o  250.003   2.3661  625.629   8.3493  668.829   17.547  586.414   15.928  258.207   3.3979  241.799   3.2937 16.40833 4.732255 
1 1 1    5   18   23 o   57.848   2.9128   33.565   3.3700   33.565   3.3700  ?   ?    57.848   2.9128  ?   ?       ?      ? 
1 1 1    5   18   24 o   74.412   1.3318   55.733   1.3895   59.686   2.6573   51.401   2.9123   77.201   1.7210   71.622   2.0331 5.578758 2.663692 
1 1 1    5   18   25 o   71.687   1.3528   51.397   1.3639   60.205   2.8815   43.481   2.5897   77.511   1.8588   65.863   1.9660 11.64772 2.705565 
1 1 1    5   18   26 o   30.687   1.8539   9.5865   0.7895   7.5540   1.5913   11.588   1.5667   27.400   2.9038   33.975   2.3057 -6.574278 3.707881 
1 1 1    5   18   27 o   23.076   2.1747   5.3699   0.7095   5.3699   1.3978   5.3699   1.4408   23.079   3.0282   23.073   3.1221 0.5865097E-02 4.349434 
1 1 1    5   18   28 o   52.055   1.2987   27.586   0.9369   32.529   1.8186   22.333   1.9323   56.958   1.5965   47.153   2.0489 9.804222 2.597475 
1 1 1    5   18   29 o   41.460   1.4162   17.299   0.8168   17.560   1.4868   16.982   1.8125   41.827   1.7774   41.093   2.2053 0.7340927 2.832387 
1 1 1    5   18   30 o   45.317   1.5045   20.674   0.9295   20.702   1.6097   20.635   2.1995   45.398   1.7729   45.236   2.4312 0.1626015 3.008967 
1 1 1    5   18   31 o   12.460   3.2589   1.2233   0.7760   1.7172   1.3640   0.5714   1.8002   13.197   4.4029   11.722   4.8058 1.474695 6.517813 
1 1 1    5   18   32 o   9.5413   2.9456  -0.2317   0.7509   0.0154   1.3763  -0.5284   1.6527   9.4968   4.0650   9.5858   4.2640 -0.8897972E-01 5.891175 
1 1 1    5   18   33 o   45.884   1.6572   21.864   1.0323   25.362   1.8954   17.679   2.2671   50.126   1.8907   41.642   2.7222 8.483349 3.314330 
1 1 1    5   18   34 o   46.647   1.5318   22.009   1.0066   21.006   1.8924   23.147   2.1504   45.541   2.0776   47.753   2.2516 -2.211910 3.063685 
1 1 1    5   18   35 f   30.085   2.3240   9.3734   0.9824   9.1300   1.8309   9.6553   2.1197   29.730   3.0792   30.439   3.4819 -0.7084866 4.648080 
1 1 1    5   18   36 o   16.736   3.7753   3.1619   1.0056   3.2686   2.0552   3.0597   1.9692   16.976   5.3939   16.497   5.2837 0.4790134 7.550648 
1 1 1    5   18   37 o   46.088   1.7476   21.999   1.1277   19.612   2.3347   24.229   2.1811   43.538   2.6812   48.638   2.2422 -5.099743 3.495228 
1 1 1    5   18   38 o   18.518   3.2355   4.0213   0.9168   2.1105   2.0736   5.5357   1.6435   14.323   5.3650   22.713   3.6181 -8.389891 6.470960 
1 1 1    5   18   39 o   10.278   3.2239  -0.1830   0.8371  -0.9677   1.3148   1.1919   2.3040   7.6059   3.5442   12.950   5.3862 -5.344275 6.447705 
1 1 1    5   18   40 o   21.629   3.7401   5.8361   1.1781   7.8582   2.3624   3.8246   2.3501   25.839   4.7490   17.419   5.7794 8.419722 7.480271 
1 1 1    5   18   41 o   14.154   3.4090   2.0148   0.9287   4.1441   1.9507   0.0799   1.7725   18.151   5.1403   10.158   4.4791 7.993612 6.818013 
1 1 1    5   19    0 o  452.527   8.0030   0.0000   0.0000  ?   ?   2051.79   72.432  ?   ?   452.527   8.0030      ?      ? 
1 1 1    5   19    1 o  275.221   2.9636  759.907   10.764  767.459   17.796  748.348   27.242  276.987   3.2124  273.455   4.9812 3.531189 5.927200 
1 1 1    5   19    2 o  528.891   6.1388  2800.62   45.762  2736.86   86.805  2871.72   96.786  522.584   8.3054  535.197   9.0421 -12.61237 12.27761 
1 1 1    5   19    3 o  684.862   11.200   0.0000   0.0000  ?   ?   4709.65  153.416  ?   ?   684.862   11.200      ?      ? 
1 1 1    5   19    4 o  256.014   2.7410  657.493   9.6439  643.249   22.207  668.427   17.047  253.538   4.3795  258.490   3.2973 -4.951920 5.482009 
1 1 1    5   19    5 o  415.572   3.4758  1728.65   20.426  1735.72   40.658  1721.50   41.048  416.429   4.8817  414.714   4.9490 1.714996 6.951501 
1 1 1    5   19    6 o  256.852   2.3164  657.107   8.3793  598.791   15.655  724.269   18.030  244.647   3.1995  269.057   3.3505 -24.40932 4.632776 
1 1 1    5   19    7 o  220.522   2.1216  486.537   6.6162  489.406   13.170  483.640   13.296  221.176   2.9772  219.868   3.0235 1.308334 4.243282 
1 1 1    5   19    8 o  210.278   1.9804  442.415   5.8877  437.883   11.886  446.865   11.667  209.209   2.8406  211.347   2.7603 -2.137573 3.960806 
1 1 1    5   19    9 o   95.806   1.2091   90.683   1.6188   78.520   2.8938  106.125   3.6741   88.604   1.6330  103.007   1.7834 -14.40263 2.418120 
1 1 1    5   19   10 o  222.940   2.0379  496.295   6.4132  463.755   12.251  532.042   13.458  215.288   2.8453  230.592   2.9182 -15.30298 4.075751 
1 1 1    5   19   11 o  123.496   1.3978  152.201   2.4348  161.596   5.1548  143.791   4.6141  127.098   2.0279  119.894   1.9243 7.204300 2.795546 
1 1 1    5   19   12 o  222.217   2.0397  494.425   6.4034  485.990   13.062  502.536   12.561  220.352   2.9639  224.082   2.8029 -3.730362 4.079324 
1 1 1    5   19   13 o  359.235   3.1237  1293.16   15.864  1307.30   32.311  1279.51   31.165  361.154   4.4733  357.315   4.3611 3.838959 6.247363 
1 1 1    5   19   14 o  111.074   1.2429  123.155   1.9480  112.057   3.7233  135.334   4.0858  105.837   1.7590  116.311   1.7564 -10.47398 2.485741 
1 1 1    5   19   15 o  176.218   1.7914  310.486   4.4597  323.776   9.2436  298.098   8.6170  179.855   2.5697  172.580   2.4965 7.275085 3.582750 
1 1 1    5   19   16 o   91.650   1.2265   83.010   1.5722   99.201   3.5482   70.128   2.8232   99.576   1.7816   83.724   1.6860 15.85159 2.452914 
1 1 1    5   19   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   19   18 o  227.906   2.6044  523.046   8.1504  539.234   14.457  502.124   18.684  232.038   3.1152  223.775   4.1747 8.261978 5.208886 
1 1 1    5   19   19 o  109.872   1.3068  119.360   1.9825  109.870   3.4437  132.237   4.6725  104.793   1.6431  114.951   2.0324 -10.15780 2.613512 
1 1 1    5   19   20 o  115.862   1.3320  134.326   2.1802  134.007   4.2424  134.664   4.4851  115.722   1.8330  116.001   1.9332 -0.2790909 2.664082 
1 1 1    5   19   21 f   94.767   1.2753   88.687   1.6876  110.558   3.8154   71.341   3.0259  105.104   1.8151   84.430   1.7920 20.67375 2.550611 
1 1 1    5   19   22 o   87.520   1.3428   76.461   1.6577   70.287   3.1427   83.353   3.5082   83.793   1.8752   91.247   1.9224 -7.453651 2.685535 
1 1 1    5   19   23 o  191.397   1.9505  365.145   5.2200  341.188   9.4341  394.819   11.686  184.458   2.5573  198.337   2.9460 -13.87897 3.901059 
1 1 1    5   19   24 o   56.027   1.3149   31.802   1.0245   38.292   2.0429   25.273   2.0552   61.837   1.6518   50.218   2.0463 11.61915 2.629775 
1 1 1    5   19   25 o   62.420   1.3204   38.607   1.1519   33.841   2.0613   44.645   2.6112   58.111   1.7736   66.730   1.9565 -8.619274 2.640779 
1 1 1    5   19   26 o   16.565   2.6734   2.9392   0.6676   4.5312   1.2349   1.0660   1.4531   21.216   2.9104   11.914   4.4854 9.302130 5.346897 
1 1 1    5   19   27 f   80.325   1.2663   64.842   1.4329   72.398   2.9000   57.462   2.8324   84.971   1.7064   75.679   1.8713 9.291595 2.532540 
1 1 1    5   19   28 o   12.275   3.0447   1.3182   0.6705   1.8371   1.2995   0.7649   1.3855   13.507   4.2888   11.044   4.3229 2.463125 6.089416 
1 1 1    5   19   29 o   32.945   1.8006   10.824   0.8220   9.9625   1.4408   11.969   1.9139   31.460   2.2898   34.429   2.7794 -2.969110 3.601146 
1 1 1    5   19   30 o   45.683   1.4025   20.913   0.9029   23.467   1.9231   18.653   1.7019   48.301   1.9907   43.064   1.9760 5.236145 2.804906 
1 1 1    5   19   31 o   67.743   1.3306   45.819   1.2595   42.111   2.2641   50.467   2.8385   64.710   1.7494   70.776   2.0053 -6.066963 2.661117 
1 1 1    5   19   32 o  108.802   1.6181  120.493   2.4683  133.478   4.8138  106.829   5.0657  114.959   2.0937  102.646   2.4676 12.31210 3.236125 
1 1 1    5   19   33 o   17.187   3.3710   3.1910   0.8845   4.5312   1.8309   1.9384   1.7111   20.324   4.6094   14.049   4.9202 6.275174 6.742012 
1 1 1    5   19   34 o   40.144   1.9749   16.632   1.1003   17.796   2.0367   15.265   2.3931   41.797   2.4364   38.490   3.1087 3.307312 3.949726 
1 1 1    5   19   35 o   14.178   3.1883   1.8959   0.7642   0.5530   1.3363   3.6895   1.7848   10.234   4.1589   18.123   4.8337 -7.889329 6.376604 
1 1 1    5   19   36 o   22.023   2.6568   5.1055   0.7896   3.4621   1.3763   7.3175   1.8524   17.693   3.9851   26.353   3.5147 -8.659990 5.313598 
1 1 1    5   19   37 o   19.429   3.7447   4.3627   1.0488   3.5267   1.8862   5.4098   2.3624   17.469   5.0898   21.388   5.4942 -3.919107 7.489431 
1 1 1    5   19   38 o   22.483   2.7909   5.5523   0.8475   5.3207   1.5022   5.8522   1.9446   22.339   3.3623   22.628   4.4556 -0.2889404 5.581851 
1 1 1    5   19   39 o   11.491   3.6379   0.0334   1.1299   0.2949   1.7633  -0.4332   3.1457   10.548   4.5598   12.433   5.6698 -1.885613 7.275876 
1 1 1    5   19   40 o   38.462   2.1209   15.894   1.1402   17.729   2.2149   13.947   2.3501   40.996   2.7014   35.929   3.2705 5.066799 4.241874 
1 1 1    5   19   41 o   21.640   3.0392   5.6251   0.8948   6.9550   1.6804   4.1103   1.9139   25.230   3.3302   18.051   5.0849 7.178217 6.078369 
1 1 1    5   20    0 o  239.323   2.4496  567.644   7.2370  555.254   11.071  591.028   20.896  235.615   2.3495  243.031   4.2990 -7.415512 4.899120 
1 1 1    5   20    1 o  215.151   2.3706  450.911   6.0127  428.491   8.8136  499.040   18.920  206.983   2.1291  223.319   4.2362 -16.33603 4.741107 
1 1 1    5   20    2 o  348.930   3.4132  1231.75   15.288  1271.92   24.684  1166.38   40.163  356.560   3.4613  341.300   5.8839 15.25955 6.826481 
1 1 1    5   20    3 o  321.140   2.8049  1031.52   12.733  1002.30   24.920  1062.05   26.038  316.493   3.9369  325.788   3.9962 -9.294403 5.609708 
1 1 1    5   20    4 o  307.701   2.6778  945.034   11.619  1003.13   24.653  893.242   21.977  316.618   3.8931  298.783   3.6778 17.83478 5.355600 
1 1 1    5   20    5 o  471.946   5.0504  2255.56   32.315  2093.06   75.577  2376.94   56.454  456.748   8.2734  487.145   5.7944 -30.39694 10.10071 
1 1 1    5   20    6 o  450.618   3.8294  2032.63   24.384  1987.71   47.376  2080.27   50.243  445.504   5.3172  455.733   5.5123 -10.22940 7.658813 
1 1 1    5   20    7 o  117.949   1.2997  139.173   2.1673  144.104   4.3499  134.277   4.3192  120.032   1.8120  115.866   1.8639 4.165741 2.599498 
1 1 1    5   20    8 o  110.460   1.1911  121.170   1.8481  108.144   3.3915  136.768   4.0612  103.983   1.6308  116.937   1.7365 -12.95354 2.382190 
1 1 1    5   20    9 o  166.896   1.6687  275.661   3.8977  319.267   8.7736  240.805   7.0134  178.642   2.4556  155.151   2.2602 23.49133 3.337457 
1 1 1    5   20   10 o  276.560   2.4962  753.980   9.5910  880.081   22.355  659.226   16.798  296.483   3.7700  256.637   3.2726 39.84555 4.992321 
1 1 1    5   20   11 o  208.149   2.0485  429.902   5.9631  391.201   10.737  478.249   13.412  197.713   2.7152  218.584   3.0680 -20.87042 4.096950 
1 1 1    5   20   12 o  153.397   1.6422  235.559   3.5602  242.583   7.0656  228.424   7.1762  155.706   2.2689  151.089   2.3748 4.616531 3.284456 
1 1 1    5   20   13 o   19.162   1.9877   3.7680   0.5171   3.1795   1.0691   4.3192   1.0015   17.549   3.1613   20.775   2.4102 -3.226538 3.975306 
1 1 1    5   20   14 o  132.701   1.4469  174.720   2.6912  196.832   5.9935  156.699   4.8845  140.254   2.1367  125.147   1.9515 15.10611 2.893718 
1 1 1    5   20   15 o  117.681   1.4076  137.851   2.3315  156.451   5.0289  121.774   4.3469  125.043   2.0109  110.320   1.9701 14.72329 2.815127 
1 1 1    5   20   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   20   18 o   67.362   1.1956   45.235   1.1314   43.020   2.0920   47.843   2.4637   65.575   1.5951   69.149   1.7815 -3.574371 2.391250 
1 1 1    5   20   19 o  147.722   1.6037  217.563   3.3382  197.084   6.2699  240.882   7.1393  140.319   2.2342  155.124   2.3012 -14.80528 3.207317 
1 1 1    5   20   20 o   50.857   1.2255   25.723   0.8762   22.143   1.6251   29.912   1.9016   47.041   1.7273   54.674   1.7390 -7.632813 2.451087 
1 1 1    5   20   21 o   14.834   2.8154   2.2459   0.6175   1.4653   1.1643   3.1273   1.3148   12.362   4.0679   17.306   3.8932 -4.943566 5.630707 
1 1 1    5   20   22 o  126.512   1.6273  159.589   2.8719  152.645   5.1763  168.244   6.4512  123.455   2.0964  129.569   2.4895 -6.114334 3.254617 
1 1 1    5   20   23 o  113.761   1.5280  129.984   2.4399  133.915   4.6080  125.562   5.1855  115.612   1.9929  111.911   2.3168 3.700874 3.056006 
1 1 1    5   20   24 o   55.571   1.2271   30.899   0.9490   30.585   1.7142   31.288   2.1258   55.265   1.5509   55.878   1.9022 -0.6124382 2.454301 
1 1 1    5   20   25 o   30.981   1.5078   9.5616   0.6545   8.7828   1.1889   10.515   1.4561   29.593   2.0087   32.369   2.2493 -2.775745 3.015645 
1 1 1    5   20   26 o   68.180   1.2089   46.585   1.1562   46.375   2.1504   46.830   2.5006   68.026   1.5806   68.334   1.8297 -0.3077393 2.417850 
1 1 1    5   20   27 o   35.642   1.5173   12.475   0.7488   10.135   1.2933   15.695   1.7787   31.768   2.0355   39.516   2.2506 -7.747370 3.034576 
1 1 1    5   20   28 o   36.279   1.6051   13.494   0.7775   20.140   1.6804   7.7722   1.4469   44.788   1.8759   27.771   2.6051 17.01656 3.210227 
1 1 1    5   20   29 o   42.533   1.5533   18.256   0.9244   18.788   1.7234   17.639   1.9937   43.229   1.9933   41.838   2.3827 1.390839 3.106538 
1 1 1    5   20   30 o   80.608   1.3701   65.439   1.5560   73.614   3.1795   57.603   3.0474   85.564   1.8580   75.652   2.0141 9.911217 2.740196 
1 1 1    5   20   31 o   36.531   1.8785   13.437   0.9160   13.056   1.5206   14.014   2.3040   35.976   2.1134   37.086   3.1063 -1.110374 3.757088 
1 1 1    5   20   32 o   46.888   1.5672   22.080   1.0321   25.089   2.2702   19.572   1.8924   49.780   2.2803   43.997   2.1506 5.782936 3.134409 
1 1 1    5   20   33 o   51.255   1.4972   26.384   1.0457   25.224   1.7848   28.026   2.5252   49.999   1.7849   52.512   2.4044 -2.512989 2.994466 
1 1 1    5   20   34 o   49.006   1.4322   24.287   0.9904   22.871   1.8831   25.857   2.0890   47.517   1.9815   50.495   2.0685 -2.977833 2.864441 
1 1 1    5   20   35 o   36.793   2.1729   14.051   1.1229   14.343   2.1228   13.723   2.3839   37.292   2.8461   36.294   3.2841 0.9980774 4.345770 
1 1 1    5   20   36 o   14.929   3.5868   2.3899   0.8955   2.9676   2.0183   1.9292   1.6097   16.228   5.3559   13.631   4.7723 2.597334 7.173646 
1 1 1    5   20   37 o   44.030   1.9035   19.940   1.1701   18.567   2.1043   21.661   2.6358   42.450   2.4786   45.610   2.8895 -3.159538 3.806907 
1 1 1    5   20   38 o   13.266   3.7022   1.5160   1.0397   0.8325   2.0521   2.2180   2.1074   12.066   5.0549   14.466   5.4105 -2.399862 7.404455 
1 1 1    5   20   39 o   21.004   3.3435   5.2700   0.9679   5.1333   2.0306   5.3944   1.8493   20.547   4.9850   21.462   4.4572 -0.9143620 6.687055 
1 1 1    5   20   40 o   16.340   3.3968   3.2593   0.8668   4.1503   1.7050   2.3378   1.7633   18.550   4.6099   14.131   4.9901 4.419529 6.793584 
1 1 1    5   20   41 o   15.700   4.1200   3.1726   1.2340   3.7448   2.4023   2.5682   2.5375   16.702   5.8317   14.697   5.8216 2.004544 8.240086 
1 1 1    5   21    0 o   95.067   1.5299   90.670   1.8397   91.410   2.9030   89.389   5.0227   95.604   1.5183   94.531   2.6567 1.073051 3.059895 
1 1 1    5   21    1 o  104.571   1.4446  104.023   1.6903   96.034   2.3808  123.580   5.8276   97.993   1.2148  111.149   2.6215 -13.15569 2.889292 
1 1 1    5   21    2 o  290.511   3.1407  840.831   11.135  832.161   16.939  857.462   32.496  288.413   2.9366  292.609   5.5527 -4.196594 6.281430 
1 1 1    5   21    3 o  254.187   2.2930  644.086   8.2070  602.367   15.338  692.096   17.652  245.371   3.1256  263.003   3.3558 -17.63147 4.585910 
1 1 1    5   21    4 o  233.494   2.1083  545.016   6.9551  528.255   13.465  562.925   14.386  229.785   2.9298  237.202   3.0325 -7.416946 4.216597 
1 1 1    5   21    5 o  167.044   1.6355  278.606   3.8541  291.883   8.1316  266.643   7.3267  170.818   2.3802  163.269   2.2438 7.549484 3.271043 
1 1 1    5   21    6 o   68.568   0.9833   46.947   0.9505   53.001   1.9876   41.398   1.8217   72.798   1.3651   64.338   1.4157 8.460236 1.966698 
1 1 1    5   21    7 o  271.678   2.3831  735.281   9.1005  792.456   19.817  686.730   16.828  281.391   3.5213  261.966   3.2119 19.42465 4.766174 
1 1 1    5   21    8 o  184.893   1.8619  341.323   4.8426  330.538   9.0562  353.719   10.408  181.765   2.4912  188.021   2.7678 -6.255630 3.723783 
1 1 1    5   21    9 o  233.677   2.1643  546.190   7.1484  571.450   14.644  522.101   13.965  238.952   3.0643  228.402   3.0572 10.55008 4.328507 
1 1 1    5   21   10 o  121.543   1.3610  146.801   2.3112  137.238   4.1656  158.718   5.1917  117.130   1.7782  125.956   2.0609 -8.825974 2.722021 
1 1 1    5   21   11 o  211.532   1.9334  447.685   5.7819  463.862   11.778  432.086   11.357  215.284   2.7355  207.779   2.7330 7.504639 3.866783 
1 1 1    5   21   12 o   94.794   1.2363   88.393   1.6306  106.334   3.7878   74.831   2.8631  103.097   1.8370   86.490   1.6552 16.60692 2.472664 
1 1 1    5   21   13 f   72.502   1.0942   51.887   1.1064   65.928   2.5006   40.744   1.9845   81.183   1.5401   63.821   1.5548 17.36265 2.188417 
1 1 1    5   21   14 o   94.198   1.2053   88.852   1.6036   93.717   3.1979   83.958   3.2164   96.789   1.6520   91.608   1.7555 5.180649 2.410607 
1 1 1    5   21   15 o  143.557   1.6319  205.745   3.3057  225.015   6.9581  188.304   6.2976  149.944   2.3202  137.170   2.2956 12.77454 3.263890 
1 1 1    5   21   16 o   53.807   1.8254   29.119   1.3796   32.118   2.7064   26.001   2.8140   56.650   2.3887   50.964   2.7607 5.685543 3.650699 
1 1 1    5   21   17 o   36.956   1.4983   13.943   0.7609   17.381   1.4991   10.399   1.5452   41.680   1.7984   32.232   2.3970 9.448105 2.996673 
1 1 1    5   21   18 o   80.289   1.1995   64.366   1.3588   61.099   2.5835   67.989   2.8662   78.146   1.6530   82.432   1.7385 -4.286545 2.398938 
1 1 1    5   21   19 o  160.882   1.7067  259.212   3.8759  261.264   7.5110  257.025   8.0087  161.547   2.3247  160.217   2.4993 1.329895 3.413354 
1 1 1    5   21   20 o  166.368   1.8303  277.093   4.2735  275.073   7.9595  279.435   9.2283  165.733   2.4013  167.003   2.7629 -1.269958 3.660590 
1 1 1    5   21   21 o  119.901   1.4880  143.948   2.5221  143.478   4.9551  144.436   5.1364  119.704   2.0697  120.098   2.1384 -0.3938980 2.976004 
1 1 1    5   21   22 o   31.834   2.0351   10.024   0.8318   9.6061   1.3117   10.749   2.2733   30.965   2.1181   32.703   3.4757 -1.737993 4.070247 
1 1 1    5   21   23 f  153.542   1.7101  236.777   3.6845  240.952   6.9181  232.019   7.8827  155.027   2.2313  152.057   2.5920 2.969254 3.420117 
1 1 1    5   21   24 o   16.246   2.9626   2.7615   0.6584   2.9184   1.0691   2.5098   1.7142   16.737   3.3115   15.755   4.9135 0.9815483 5.925272 
1 1 1    5   21   25 o   34.019   1.6094   11.614   0.7717   10.227   1.4930   13.099   1.5974   31.912   2.3392   36.125   2.2110 -4.212589 3.218753 
1 1 1    5   21   26 o   38.002   1.5468   14.383   0.8233   12.979   1.4899   16.116   1.8401   35.956   2.0719   40.048   2.2974 -4.091656 3.093661 
1 1 1    5   21   27 o   45.928   1.3834   21.333   0.8826   22.720   1.6312   19.698   1.9231   47.589   1.7139   44.267   2.1721 3.321850 2.766834 
1 1 1    5   21   28 o   21.216   2.6047   4.6444   0.7425   4.6111   1.3117   4.6879   1.7111   21.354   3.0714   21.079   4.2077 0.2750931 5.209489 
1 1 1    5   21   29 o   51.651   1.3647   26.907   0.9904   28.355   1.8985   25.329   2.0705   53.127   1.7867   50.174   2.0633 2.953007 2.729443 
1 1 1    5   21   30 o   86.546   1.4255   75.713   1.7349   84.839   3.4683   66.579   3.4714   91.821   1.8886   81.271   2.1357 10.54987 2.850966 
1 1 1    5   21   31 o   26.481   2.1663   7.2885   0.7830   4.9981   1.5329   9.6799   1.6005   22.071   3.4727   30.890   2.5907 -8.818371 4.332551 
1 1 1    5   21   32 o   46.925   1.6629   22.440   1.0851   23.363   1.9937   21.338   2.3808   48.063   2.0741   45.787   2.5999 2.276035 3.325821 
1 1 1    5   21   33 o   34.365   1.9943   12.325   0.9399   15.443   1.8555   9.1238   1.9046   38.972   2.3805   29.758   3.2002 9.214018 3.988535 
1 1 1    5   21   34 o   32.358   2.4612   10.984   1.1133   12.534   2.1903   9.3819   2.2641   34.815   3.1457   29.900   3.7860 4.914093 4.922329 
1 1 1    5   21   35 o   21.588   3.2051   5.2045   0.9467   5.5787   1.9569   4.8538   1.8340   22.360   4.5339   20.816   4.5314 1.543610 6.410126 
1 1 1    5   21   36 o   31.252   2.4900   10.467   1.0265   10.989   1.7326   9.7075   2.5190   32.599   2.6575   29.905   4.2117 2.693995 4.980053 
1 1 1    5   21   37 o   26.742   2.7488   7.7358   1.0342   8.8873   2.1381   6.6570   2.0029   28.756   3.7177   24.727   4.0500 4.028486 5.497632 
1 1 1    5   21   38 o   44.766   1.9198   21.047   1.2001   19.867   2.5774   22.075   2.2456   43.393   2.9698   46.139   2.4335 -2.746029 3.839545 
1 1 1    5   21   39 o   15.114   3.7244   2.6328   0.9928   3.0812   1.7172   2.0183   2.3531   16.046   4.9007   14.182   5.6097 1.863589 7.448847 
1 1 1    5   21   40 o   35.813   2.3435   13.931   1.1684   17.658   2.4883   10.632   2.2026   40.532   3.0696   31.094   3.5418 9.437195 4.686907 
1 1 1    5   22    0 o  346.785   3.5807  1208.54   16.892  1231.29   29.304  1177.58   39.884  350.730   4.1775  342.840   5.8167 7.889679 7.161385 
1 1 1    5   22    1 o  283.310   3.0252  803.370   10.517  803.161   16.122  803.760   30.253  283.337   2.8450  283.283   5.3397 0.5487061E-01 6.050344 
1 1 1    5   22    2 o   83.896   1.2315   65.920   1.1620   59.197   1.6312   82.569   4.0397   76.937   1.0601   90.855   2.2232 -13.91742 2.462968 
1 1 1    5   22    3 o  151.106   1.7385  233.590   3.4271  252.417   5.7323  205.603   8.5217  158.861   1.8042  143.351   2.9723 15.50978 3.477043 
1 1 1    5   22    4 o   25.997   1.1330   7.0365   0.3934   9.2344   0.7588   4.6694   0.8172   30.387   1.2485   21.607   1.8910 8.780235 2.265984 
1 1 1    5   22    5 o  317.209   2.7469  1006.85   12.318  980.809   24.155  1033.96   25.138  313.027   3.8583  321.392   3.9108 -8.365021 5.493739 
1 1 1    5   22    6 o  157.923   1.5530  248.336   3.4515  270.956   7.4680  228.898   6.4174  164.577   2.2688  151.270   2.1212 13.30798 3.105977 
1 1 1    5   22    7 o  372.577   3.2067  1389.19   16.872  1429.89   35.088  1351.50   32.499  377.814   4.6436  367.341   4.4235 10.47324 6.413305 
1 1 1    5   22    8 o   71.944   0.9829   49.152   0.9439   38.683   1.5053   66.758   2.5313   62.191   1.2102   81.696   1.5492 -19.50512 1.965886 
1 1 1    5   22    9 o   14.479   1.9387   2.1129   0.3998   0.5806   0.6973   4.1718   0.9370   8.5395   3.1257   20.419   2.2943 -11.87971 3.877380 
1 1 1    5   22   10 o  172.986   1.6532  299.220   4.0389  292.663   7.7937  306.272   8.3835  171.024   2.2785  174.949   2.3960 -3.925705 3.306417 
1 1 1    5   22   11 o  166.037   1.6020  275.820   3.7560  299.314   7.6831  253.351   7.3482  172.955   2.2211  159.118   2.3090 13.83669 3.203908 
1 1 1    5   22   12 o  172.623   1.6711  297.721   4.0652  288.457   7.6861  308.121   8.6292  169.783   2.2635  175.464   2.4590 -5.680847 3.342174 
1 1 1    5   22   13 o   97.526   1.7010   95.152   3.3178   95.152   3.3178  ?   ?    97.526   1.7010  ?   ?       ?      ? 
1 1 1    5   22   14 o  109.755   1.3928  119.767   2.1496  135.921   4.6848  106.070   3.9721  116.549   2.0098  102.961   1.9289 13.58807 2.785680 
1 1 1    5   22   15 o  112.071   2.1111  125.767   3.3381  126.016   6.4266  125.497   6.9458  112.192   2.8641  111.950   3.1022 0.2425613 4.222177 
1 1 1    5   22   16 f  171.273   2.1585  298.107   5.0959  334.654   9.4710  255.538   11.032  182.840   2.5900  159.707   3.4537 23.13304 4.316931 
1 1 1    5   22   17 o  133.419   1.5153  176.981   2.8283  164.764   5.1179  192.074   6.3222  128.314   1.9943  138.525   2.2820 -10.21106 3.030620 
1 1 1    5   22   18 f  144.590   1.6907  208.572   3.4294  199.695   6.3130  219.129   7.5080  141.244   2.2348  147.936   2.5376 -6.692062 3.381337 
1 1 1    5   22   19 o   38.106   1.2367   14.738   0.6461   16.186   1.1735   12.964   1.4377   40.222   1.4588   35.989   1.9974 4.233650 2.473401 
1 1 1    5   22   20 o  123.780   1.4247  153.500   2.4904  157.637   4.8845  149.198   5.0811  125.487   1.9462  122.072   2.0812 3.414337 2.849393 
1 1 1    5   22   21 o   18.792   4.4316   3.6987   1.6404   3.6987   1.6404  ?   ?    18.792   4.4316  ?   ?       ?      ? 
1 1 1    5   22   22 f   48.811   1.4197   24.380   0.9484   28.462   1.7725   19.682   2.0398   53.314   1.6623   44.308   2.3018 9.006107 2.839336 
1 1 1    5   22   23 o   78.965   1.3796   63.115   1.5134   69.446   2.8416   55.901   3.2379   83.264   1.7064   74.666   2.1682 8.598160 2.759164 
1 1 1    5   22   24 o   52.223   1.3326   27.290   0.9381   27.052   1.5882   27.633   2.2917   51.968   1.5281   52.477   2.1835 -0.5091019 2.665110 
1 1 1    5   22   25 o   41.747   1.3761   16.838   0.7568   14.638   1.2012   20.585   2.0459   38.220   1.5714   45.273   2.2596 -7.053608 2.752233 
1 1 1    5   22   26 o   32.468   1.7281   10.745   0.7765   12.119   1.4623   9.1883   1.6558   34.736   2.1048   30.200   2.7414 4.536070 3.456195 
1 1 1    5   22   27 o   41.827   1.5644   17.444   0.9019   16.487   1.5698   18.736   2.1197   40.518   1.9372   43.137   2.4569 -2.618847 3.128744 
1 1 1    5   22   28 o   11.473   3.0589   0.7747   0.7250  -0.2335   1.4531   1.7787   1.4469   9.4202   4.1064   13.527   4.5348 -4.106425 6.117818 
1 1 1    5   22   29 o   22.768   2.7772   5.8717   0.7826   7.5817   1.3517   3.5205   1.8586   27.408   2.4658   18.128   4.9769 9.280443 5.554305 
1 1 1    5   22   30 o   65.613   1.3877   43.178   1.2825   39.340   2.3992   47.585   2.7556   62.505   1.9192   68.722   2.0049 -6.217117 2.775442 
1 1 1    5   22   31 o   36.902   1.9388   14.133   0.9683   15.815   1.7357   12.012   2.1903   39.548   2.1944   34.256   3.1971 5.292732 3.877689 
1 1 1    5   22   32 o   44.549   1.5387   20.151   0.9661   22.128   1.9384   18.186   1.9261   46.759   2.0728   42.340   2.2746 4.419861 3.077396 
1 1 1    5   22   33 o   53.640   1.5834   29.276   1.1981   31.608   2.3931   26.938   2.3992   55.818   2.1437   51.463   2.3310 4.354706 3.166852 
1 1 1    5   22   34 o   17.406   2.9983   3.3312   0.7243   3.1918   1.3148   3.5021   1.6128   17.080   3.9284   17.731   4.5307 -0.6507435 5.996666 
1 1 1    5   22   35 o   43.500   1.7025   19.453   1.0039   19.750   1.7326   19.043   2.3869   44.074   1.9656   42.926   2.7803 1.147629 3.404935 
1 1 1    5   22   36 o   11.710   3.3040   0.4841   0.9202  -1.2288   1.9139   2.0705   1.7725   9.3296   4.3198   14.090   5.0004 -4.760329 6.607900 
1 1 1    5   22   37 o   20.888   3.3860   4.9339   1.0357   2.6143   1.8463   7.8981   2.3593   15.145   5.1226   26.632   4.4295 -11.48644 6.772095 
1 1 1    5   22   38 o   18.626   3.4699   4.1671   0.9186   4.1779   1.6435   4.1533   2.0828   18.914   4.4199   18.338   5.3503 0.5762253 6.939778 
1 1 1    5   22   39 o   16.379   3.6074   3.2536   0.9311   2.6358   1.7787   3.9322   1.9538   14.917   5.0280   17.842   5.1743 -2.925037 7.214827 
1 1 1    5   22   40 o   12.010   3.4943   1.0261   0.9880   1.7388   1.7756   0.1321   2.2272   12.857   4.9241   11.164   4.9592 1.692199 6.988632 
1 1 1    5   23    0 o  237.072   2.5771  559.800   7.2580  554.514   10.826  570.553   22.023  235.442   2.2990  238.702   4.6131 -3.259949 5.154250 
1 1 1    5   23    1 o  108.644   1.4436  107.091   1.7239   92.049   2.3685  147.321   6.3345   95.938   1.2344  121.349   2.6100 -25.41159 2.887197 
1 1 1    5   23    2 o   80.654   1.2293   65.608   1.1759   66.684   1.7664   63.464   3.5174   81.657   1.0816   79.652   2.2080 2.005264 2.458690 
1 1 1    5   23    3 f  159.739   1.7769  252.602   3.5626  245.858   5.5204  264.874   10.045  156.782   1.7605  162.696   3.0872 -5.914307 3.553885 
1 1 1    5   23    4 o  157.218   1.5733  246.589   3.4883  230.839   6.5987  264.253   7.4004  151.908   2.1719  162.528   2.2767 -10.62019 3.146502 
1 1 1    5   23    5 f  270.299   2.4196  731.068   9.2467  711.524   18.162  751.340   18.837  266.621   3.4059  273.977   3.4378 -7.356049 4.839259 
1 1 1    5   23    6 o  107.594   1.6817  115.793   3.6188  115.793   3.6188  ?   ?   107.594   1.6817  ?   ?       ?      ? 
1 1 1    5   23    7 o   23.685   1.3573   5.7376   0.4385   7.5848   0.8878   3.9352   0.8663   27.537   1.6120   19.833   2.1840 7.704187 2.714524 
1 1 1    5   23    8 o   86.473   1.0459   74.416   1.2640   79.012   2.8232   70.690   2.2886   88.876   1.5883   84.069   1.3612 4.807655 2.091732 
1 1 1    5   23    9 o  162.548   1.5878  261.350   3.6076  302.109   8.1746  229.153   6.4573  173.758   2.3523  151.338   2.1334 22.41942 3.175648 
1 1 1    5   23   10 o  244.419   2.2700  597.824   7.8422  617.290   16.100  579.339   15.289  248.293   3.2422  240.545   3.1781 7.747574 4.540041 
1 1 1    5   23   11 o  120.984   1.3934  146.416   2.3833  151.870   4.8384  141.121   4.6971  123.204   1.9636  118.764   1.9775 4.440437 2.786770 
1 1 1    5   23   12 o  107.582   1.3498  115.790   2.0395  115.645   3.8185  115.956   4.3776  107.514   1.7758  107.651   2.0332 -0.1365814 2.699547 
1 1 1    5   23   13 o   31.372   1.3037   9.8566   0.5770   10.113   1.1213   9.5846   1.1889   31.794   1.7634   30.950   1.9206 0.8430653 2.607331 
1 1 1    5   23   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   23   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   23   16 o   56.589   1.2359   32.249   0.9799   35.776   1.9046   28.511   2.0183   59.800   1.5925   53.379   1.8905 6.421043 2.471890 
1 1 1    5   23   17 o  178.649   1.9086  319.399   4.8192  335.315   9.8888  304.269   9.4003  182.987   2.7020  174.311   2.6964 8.676300 3.817283 
1 1 1    5   23   18 o   70.149   1.2107   49.177   1.1996   52.574   2.4883   46.015   2.3163   72.485   1.7164   67.813   1.7078 4.671654 2.421341 
1 1 1    5   23   19 o   97.194   1.4220   94.510   1.9534   99.355   4.0059   89.899   3.8123   99.624   2.0105   94.765   2.0115 4.859177 2.843975 
1 1 1    5   23   20 o   97.025   1.4261   93.992   1.9513   84.425   3.7048  104.638   4.1226   91.824   2.0174  102.227   2.0164 -10.40338 2.852300 
1 1 1    5   23   21 o   29.303   1.7398   8.5866   0.7157   8.2944   1.3240   8.9303   1.5575   28.767   2.3013   29.839   2.6098 -1.072496 3.479556 
1 1 1    5   23   22 o   41.653   1.4176   17.755   0.8019   20.060   1.4500   14.902   1.7940   44.758   1.6198   38.549   2.3270 6.209007 2.835249 
1 1 1    5   23   23 o   10.191   3.0546   0.0509   0.7505   0.3932   1.2780  -0.4362   1.8186   9.9928   4.0650   10.388   4.5606 -0.3953228 6.109265 
1 1 1    5   23   24 o   81.446   1.3503   66.621   1.5515   69.725   3.0413   63.388   3.1672   83.396   1.8234   79.496   1.9921 3.899849 2.700589 
1 1 1    5   23   25 o  109.036   1.5001  119.218   2.3079  123.393   4.8476  115.424   4.4052  110.841   2.1867  107.230   2.0541 3.611488 3.000196 
1 1 1    5   23   26 o   44.300   1.5186   19.768   0.9335   20.134   1.6896   19.317   2.0859   44.785   1.8864   43.816   2.3803 0.9680328 3.037100 
1 1 1    5   23   27 o   65.470   1.2956   43.009   1.1990   41.300   2.3439   44.799   2.4545   64.140   1.8272   66.801   1.8372 -2.660385 2.591129 
1 1 1    5   23   28 o   72.054   1.2985   51.821   1.3141   57.717   2.8877   46.897   2.4115   75.777   1.9054   68.331   1.7646 7.446037 2.596958 
1 1 1    5   23   29 o   61.355   1.5036   38.059   1.2973   40.563   2.5129   35.386   2.6819   63.480   1.9793   59.231   2.2639 4.248440 3.007121 
1 1 1    5   23   30 o   42.998   1.6533   18.724   1.0018   19.347   1.9354   18.054   2.0767   43.767   2.2110   42.229   2.4588 1.537678 3.306673 
1 1 1    5   23   31 o   49.701   1.5661   25.059   1.0928   29.408   2.2487   20.948   2.1258   53.940   2.0845   45.462   2.3380 8.477684 3.132291 
1 1 1    5   23   32 o   16.379   3.4031   2.9113   0.8338   3.1427   1.4223   2.5835   2.0152   16.979   4.2051   15.778   5.3519 1.200327 6.806287 
1 1 1    5   23   33 o   16.311   2.5647   2.4539   0.6983  -0.0614   1.1981   5.9689   1.6742   8.6725   3.7540   23.950   3.4953 -15.27699 5.129300 
1 1 1    5   23   34 f   35.240   2.1693   12.943   1.0102   13.228   1.6865   12.518   2.5190   35.986   2.3433   34.494   3.6514 1.492008 4.338604 
1 1 1    5   23   35 o   25.415   2.5804   6.8517   0.9238   6.8905   1.9476   6.8168   1.7572   25.408   3.8327   25.422   3.4560 -0.1408195E-01 5.160811 
1 1 1    5   23   36 o   16.249   3.9250   2.8957   1.1326   3.9844   2.1627   1.6988   2.3777   18.370   5.4777   14.128   5.6230 4.241521 7.850008 
1 1 1    5   23   37 o   36.774   2.0296   14.243   1.0403   14.813   1.9292   13.575   2.2579   37.756   2.5549   35.792   3.1543 1.964031 4.059157 
1 1 1    5   23   38 o   19.595   3.9858   4.8622   1.1701   3.8093   2.1873   6.0733   2.5160   17.385   5.5687   21.806   5.7041 -4.420746 7.971625 
1 1 1    5   23   39 o   18.604   3.5302   4.3181   1.0165   2.4852   2.0705   6.0856   1.9968   14.576   5.3805   22.632   4.5716 -8.055302 7.060419 
1 1 1    5   23   40 o   14.234   3.7585   2.1762   1.0662   0.7035   1.9845   3.8861   2.3040   11.369   4.8744   17.100   5.7225 -5.730155 7.517063 
1 1 1    5   24    0 o  109.740   1.3940  119.637   1.8646  117.833   2.8293  123.126   5.4682  108.544   1.3033  110.936   2.4646 -2.392471 2.787942 
1 1 1    5   24    1 o  233.969   2.4697  544.879   7.1452  537.689   10.976  558.289   20.472  231.830   2.3673  236.108   4.3353 -4.277679 4.939494 
1 1 1    5   24    2 o   89.381   1.2500   76.338   1.3151   69.931   1.9077   90.556   4.2332   83.620   1.1407   95.142   2.2247 -11.52168 2.500080 
1 1 1    5   24    3 o   58.770   1.1088   33.563   0.8672   29.872   1.4008   39.561   2.2764   54.652   1.2816   62.889   1.8098 -8.237324 2.217646 
1 1 1    5   24    4 o  189.839   2.1659  358.129   5.1134  351.919   7.8827  369.595   14.555  187.557   2.1014  192.121   3.7880 -4.564499 4.331858 
1 1 1    5   24    5 o   8.0133   2.3395   0.1734   0.4194  -0.0399   1.0322   0.3195   0.7066   8.2674   3.5290   7.7593   3.0724 0.5080886 4.679017 
1 1 1    5   24    6 o  203.610   1.9207  414.912   5.5282  415.780   10.881  414.016   11.237  203.829   2.6692  203.391   2.7625 0.4382172 3.841336 
1 1 1    5   24    7 o  122.807   1.3619  150.839   2.3648  147.505   4.6510  154.288   4.8107  121.427   1.9152  124.187   1.9369 -2.759911 2.723859 
1 1 1    5   24    8 o  232.292   2.1278  540.270   6.9839  573.588   14.140  507.755   13.799  239.374   2.9536  225.209   3.0637 14.16425 4.255593 
1 1 1    5   24    9 o  126.865   1.3991  160.874   2.5081  168.932   5.1794  153.308   4.8630  129.941   1.9930  123.787   1.9642 6.153877 2.798245 
1 1 1    5   24   10 o  262.931   2.4522  691.857   9.1076  671.499   17.587  713.723   18.890  258.931   3.3961  266.930   3.5383 -7.999084 4.904416 
1 1 1    5   24   11 o   11.580   2.4821   1.3399   0.4341   1.3517   0.7557   1.3240   1.0199   11.452   3.1854   11.708   3.8073 -0.2559013 4.964117 
1 1 1    5   24   12 o   81.024   1.1352   65.804   1.2930   67.873   2.4607   63.514   2.7249   82.371   1.4937   79.678   1.7099 2.693230 2.270427 
1 1 1    5   24   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   24   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   24   15 o   65.840   1.1684   43.249   1.0838   41.002   2.0367   45.803   2.3163   64.019   1.5907   67.661   1.7117 -3.642342 2.336731 
1 1 1    5   24   16 o  208.640   2.1732  436.656   6.3929  450.134   12.380  422.264   13.219  211.992   2.9200  205.289   3.2196 6.703201 4.346465 
1 1 1    5   24   17 o  144.350   1.7437  208.473   3.5552  214.152   7.3728  203.185   6.8659  146.243   2.5207  142.457   2.4098 3.785782 3.487313 
1 1 1    5   24   18 o   75.870   1.2918   57.764   1.3801   64.361   2.7740   51.232   2.7464   80.196   1.7295   71.544   1.9194 8.652184 2.583646 
1 1 1    5   24   19 o   77.979   1.2390   60.916   1.3607   69.209   2.7955   53.050   2.6511   83.157   1.6809   72.800   1.8208 10.35725 2.478050 
1 1 1    5   24   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   24   21 o   50.286   1.2487   25.306   0.8861   24.806   1.6988   25.851   1.8524   49.770   1.7067   50.802   1.8232 -1.031822 2.497328 
1 1 1    5   24   22 o   93.448   1.3419   87.516   1.7732   87.180   3.5758   87.847   3.5174   93.268   1.9170   93.628   1.8784 -0.3599854 2.683865 
1 1 1    5   24   23 o   49.353   1.3242   24.799   0.8979   27.719   1.6527   21.326   1.9661   52.602   1.5710   46.104   2.1322 6.497330 2.648451 
1 1 1    5   24   24 o   86.535   1.2977   75.259   1.5830   79.820   3.1058   70.518   3.2287   89.227   1.7404   83.842   1.9254 5.384331 2.595436 
1 1 1    5   24   25 o   96.543   1.3648   94.090   1.8408  100.494   3.4683   86.845   3.9229  100.099   1.7324   92.987   2.1094 7.111801 2.729640 
1 1 1    5   24   26 o   52.812   1.4769   28.005   1.1005   27.405   2.1043   28.662   2.3071   52.229   2.0145   53.395   2.1604 -1.165390 2.953899 
1 1 1    5   24   27 o   43.822   1.3948   19.243   0.8515   18.736   1.5360   19.873   1.9108   43.197   1.7779   44.446   2.1495 -1.249222 2.789528 
1 1 1    5   24   28 o   45.365   1.5970   20.747   1.0027   20.816   1.7940   20.659   2.2733   45.492   1.9718   45.239   2.5125 0.2532806 3.193901 
1 1 1    5   24   29 o   57.647   1.2999   33.459   1.0498   33.681   1.9507   33.199   2.2733   57.884   1.6850   57.410   1.9798 0.4730721 2.599833 
1 1 1    5   24   30 o   41.062   1.7560   16.906   0.9563   16.180   1.5667   18.042   2.4545   40.052   1.9559   42.073   2.9170 -2.021061 3.512021 
1 1 1    5   24   31 o   14.198   3.3512   2.0282   0.7647   2.0582   1.2564   1.9814   1.9538   13.911   4.1806   14.485   5.2388 -0.5742083 6.702478 
1 1 1    5   24   32 f   11.538   3.5373   0.1677   0.9555   0.2949   1.4592  -0.0737   2.7679   10.160   4.2598   12.915   5.6483 -2.754350 7.074555 
1 1 1    5   24   33 o   27.848   2.7066   8.3714   0.9568   8.9057   1.6067   7.5848   2.3654   29.461   2.7267   26.235   4.6762 3.226336 5.413142 
1 1 1    5   24   34 o   23.542   2.8496   6.0103   0.9231   5.4036   1.8555   6.6109   1.8371   22.072   4.3585   25.012   3.6723 -2.940777 5.699290 
1 1 1    5   24   35 o   45.699   1.8919   21.650   1.2184   20.260   2.4852   22.988   2.3900   44.176   2.8129   47.222   2.5306 -3.045929 3.783708 
1 1 1    5   24   36 o   13.075   3.3301   1.4665   0.8799   2.6757   1.5268  -0.1782   2.0767   15.305   4.6103   10.845   4.8067 4.459636 6.660291 
1 1 1    5   24   37 o   25.573   3.3388   7.4565   1.1752   6.1225   2.1350   9.0900   2.6143   22.822   4.8262   28.324   4.6150 -5.501505 6.677618 
1 1 1    5   24   38 o   17.056   3.8347   3.5866   1.0429   3.8492   2.0736   3.3208   2.0982   17.635   5.3850   16.477   5.4609 1.158163 7.669413 
1 1 1    5   24   39 o   11.678   3.6449   0.2916   1.1352   0.8940   1.7695  -0.7864   3.1672   11.373   4.7246   11.983   5.5516 -0.6100397 7.289882 
1 1 1    5   25    0 o   92.485   1.3652   83.685   1.5001   80.093   2.2149   91.223   4.6479   89.488   1.2375   95.483   2.4339 -5.994858 2.730464 
1 1 1    5   25    1 o   94.643   1.3968   83.768   1.5028   74.686   2.1197  105.892   5.1640   86.415   1.2265  102.871   2.5099 -16.45651 2.793568 
1 1 1    5   25    2 o   20.986   2.0007   3.8198   0.3838   3.3208   0.4884   5.6494   1.7910   18.221   1.3403   23.751   3.7703 -5.529665 4.001442 
1 1 1    5   25    3 o  179.898   2.2148  321.139   4.8565  314.969   7.3605  333.106   14.276  177.433   2.0742  182.363   3.9140 -4.930435 4.429661 
1 1 1    5   25    4 o  178.273   2.1186  315.059   4.6107  308.336   6.9919  328.077   13.538  175.557   1.9913  180.990   3.7401 -5.433090 4.237162 
1 1 1    5   25    5 o   96.609   1.4571   90.667   1.6175   86.148   2.3316  100.903   5.2808   92.808   1.2562  100.411   2.6296 -7.603439 2.914208 
1 1 1    5   25    6 o  211.443   1.9941  447.543   5.9619  454.097   11.889  440.952   11.959  212.998   2.7908  209.889   2.8490 3.109589 3.988112 
1 1 1    5   25    7 o   43.132   1.2286   18.607   1.0598   18.607   1.0598  ?   ?    43.132   1.2286  ?   ?       ?      ? 
1 1 1    5   25    8 o   60.318   1.0145   36.327   0.8632   34.846   1.6404   37.973   1.8217   59.023   1.3897   61.613   1.4783 -2.590633 2.028950 
1 1 1    5   25    9 o   34.170   0.9952   11.270   0.4657   8.5524   0.7803   15.292   1.1551   29.241   1.3342   39.100   1.4771 -9.858643 1.990472 
1 1 1    5   25   10 o  117.348   1.4380  137.897   2.3838  144.267   4.7432  131.460   4.7923  120.077   1.9751  114.619   2.0905 5.457634 2.875965 
1 1 1    5   25   11 o   58.744   1.0560   34.553   0.8738   33.838   1.8278   35.208   1.6742   58.160   1.5714   59.328   1.4110 -1.167908 2.111930 
1 1 1    5   25   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   25   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   25   14 o   84.676   1.2912   72.157   1.5331   79.377   2.9768   64.490   3.1611   89.072   1.6710   80.279   1.9688 8.793419 2.582323 
1 1 1    5   25   15 o   98.561   1.4077   96.717   1.9486  115.271   4.2056   80.698   3.6311  107.325   1.9593   89.798   2.0218 17.52766 2.815400 
1 1 1    5   25   16 o   53.470   1.1932   28.634   0.8998   29.255   1.7388   27.967   1.8647   54.073   1.6078   52.868   1.7636 1.205772 2.386433 
1 1 1    5   25   17 o   97.173   1.3189   94.608   1.8075   97.173   3.5021   91.871   3.7355   98.540   1.7770   95.806   1.9495 2.733437 2.637876 
1 1 1    5   25   18 o   49.659   1.1996   24.585   0.8374   28.978   1.7910   20.727   1.5729   53.810   1.6642   45.507   1.7281 8.302845 2.399140 
1 1 1    5   25   19 o  132.396   1.7556  175.427   3.2787  170.057   6.2423  181.368   6.9059  130.275   2.3958  134.517   2.5669 -4.242767 3.511261 
1 1 1    5   25   20 o   63.237   1.3258   39.931   1.1821   35.912   2.2395   44.424   2.5037   59.877   1.8701   66.596   1.8797 -6.719063 2.651518 
1 1 1    5   25   21 o   31.268   1.7192   9.8975   0.7478   12.211   1.5237   7.6677   1.4684   34.899   2.1830   27.637   2.6566 7.261709 3.438445 
1 1 1    5   25   22 o   18.280   2.4219   3.6747   0.5903   5.2715   1.1182   1.8893   1.2503   22.912   2.4402   13.648   4.1843 9.264297 4.843880 
1 1 1    5   25   23 o   28.723   1.9883   8.5874   0.7691   11.007   1.4807   5.9720   1.6005   33.112   2.2359   24.334   3.2886 8.777363 3.976691 
1 1 1    5   25   24 o  101.137   1.5591  102.972   2.2225  109.317   4.3592   96.372   4.5343  104.345   2.0888   97.928   2.3151 6.417679 3.118153 
1 1 1    5   25   25 o   68.687   1.4189   47.861   1.3529   52.513   2.5313   42.520   2.9061   72.345   1.7495   65.030   2.2344 7.314911 2.837854 
1 1 1    5   25   26 o   53.149   1.4941   28.680   1.0842   30.404   1.9231   26.453   2.4852   55.042   1.7469   51.257   2.4243 3.784531 2.988142 
1 1 1    5   25   27 o   68.140   1.5328   46.807   1.4445   47.324   2.5866   46.154   3.2717   68.621   1.8847   67.659   2.4178 0.9625473 3.065590 
1 1 1    5   25   28 o   60.566   1.5084   37.244   1.2777   42.716   2.5190   31.611   2.5928   65.156   1.9331   55.975   2.3160 9.180859 3.016724 
1 1 1    5   25   29 o  106.751   1.6039  115.057   2.4199  120.281   4.9674  110.094   4.7186  109.108   2.2764  104.393   2.2600 4.714760 3.207728 
1 1 1    5   25   30 o   20.413   2.8659   4.4494   0.7913   4.7217   1.4100   4.1011   1.8033   21.452   3.2865   19.373   4.6961 2.078930 5.731893 
1 1 1    5   25   31 o   16.419   3.2661   2.7174   0.7955   1.3855   1.3210   4.7339   1.9999   12.155   4.3164   20.684   4.9029 -8.528479 6.532181 
1 1 1    5   25   32 o   25.512   2.9506   6.8329   0.9824   6.2454   1.6220   7.7353   2.4914   24.559   3.3022   26.466   4.8908 -1.906181 5.901264 
1 1 1    5   25   33 o   33.152   1.8643   11.317   0.8692   12.432   1.7172   10.174   1.7603   34.865   2.4627   31.439   2.7995 3.426573 3.728560 
1 1 1    5   25   34 o   27.792   2.8382   8.4719   0.9291   8.7798   1.4469   7.9196   2.5958   29.239   2.4743   26.346   5.1088 2.893507 5.676436 
1 1 1    5   25   35 o   23.683   2.7599   6.0841   0.8919   6.1010   1.6497   6.0641   1.9415   24.040   3.4311   23.327   4.3238 0.7127571 5.519770 
1 1 1    5   25   36 o   29.753   2.8481   10.155   1.0431   11.824   1.7848   7.8090   2.5098   33.702   2.6480   25.803   5.0433 7.898771 5.696163 
1 1 1    5   25   37 o   15.397   3.6936   2.2802   1.1563   4.1103   1.7480  -1.2964   3.4161   18.578   4.6988   12.216   5.7002 6.362062 7.387204 
1 1 1    5   25   38 o   10.312   3.1026   0.4241   0.7889   0.6144   1.4316   0.1905   1.7572   10.269   4.2568   10.355   4.5147 -0.8539009E-01 6.205105 
1 1 1    5   25   39 o   18.957   3.3428   4.3657   0.8890   3.9813   1.6466   4.8169   1.9323   18.162   4.5406   19.752   4.9071 -1.589779 6.685570 
1 1 1    5   26    0 o  229.921   2.5786  523.621   7.2216  511.039   10.924  548.161   21.307  225.987   2.4170  233.855   4.5557 -7.867615 5.157122 
1 1 1    5   26    1 o   84.787   1.4133   72.568   1.5774   74.972   2.6204   68.933   3.9629   86.575   1.5134   82.999   2.3873 3.576378 2.826579 
1 1 1    5   26    2 o  261.551   2.7161  697.479   9.2580  740.686   15.360  631.925   23.304  272.031   2.8232  251.071   4.6409 20.95984 5.432204 
1 1 1    5   26    3 o  175.436   2.0710  303.089   4.5346  290.980   6.9642  325.690   12.998  170.540   2.0418  180.332   3.6038 -9.792465 4.142026 
1 1 1    5   26    4 o  109.959   1.4768  116.511   1.9613  107.532   2.9030  135.211   6.0457  103.686   1.3999  116.233   2.6007 -12.54754 2.953524 
1 1 1    5   26    5 o  152.348   1.9283  230.219   3.6493  225.205   5.6125  239.539   10.432  150.036   1.8704  154.661   3.3727 -4.625397 3.856617 
1 1 1    5   26    6 o   62.905   1.0527   39.565   0.9349   40.062   1.9415   39.103   1.8033   63.285   1.5339   62.524   1.4420 0.7605019 2.105345 
1 1 1    5   26    7 o   55.152   1.0740   30.069   0.8266   26.637   1.4715   34.468   1.8862   51.604   1.4257   58.699   1.6067 -7.094799 2.148059 
1 1 1    5   26    8 o  191.939   2.0060  368.337   5.4385  345.716   10.491  392.687   11.293  185.829   2.8227  198.048   2.8510 -12.21967 4.011968 
1 1 1    5   26    9 o   50.497   1.0384   25.531   0.7393   28.425   1.5084   22.748   1.4500   53.307   1.4148   47.687   1.5203 5.620533 2.076763 
1 1 1    5   26   10 o  237.484   2.3720  564.445   7.9514  551.470   15.256  578.571   16.607  234.649   3.2507  240.320   3.4552 -5.671951 4.744023 
1 1 1    5   26   11 o   72.261   1.8504   52.129   1.8765   50.399   3.4683   54.169   4.0888   70.962   2.4437   73.559   2.7793 -2.596703 3.700849 
1 1 1    5   26   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   26   13 o   63.349   1.1532   39.846   1.0251   47.628   2.2456   33.310   1.8862   68.997   1.6273   57.701   1.6345 11.29622 2.306441 
1 1 1    5   26   14 o   13.679   2.5078   1.5998   0.6455  -0.8509   1.4991   3.4529   1.1336   8.7918   3.9794   18.566   3.0528 -9.774024 5.015559 
1 1 1    5   26   15 o   54.130   1.3194   29.035   0.9983   36.336   2.2180   23.058   1.8155   60.259   1.8404   48.002   1.8911 12.25658 2.638819 
1 1 1    5   26   16 o   73.288   1.2823   53.357   1.3077   50.077   2.3286   57.560   2.9829   70.743   1.6458   75.834   1.9667 -5.091675 2.564508 
1 1 1    5   26   17 o  133.099   1.7369  177.894   3.2577  193.170   6.4666  162.386   6.5649  138.883   2.3281  127.315   2.5782 11.56783 3.473759 
1 1 1    5   26   18 o  120.489   1.7540  144.600   2.9603  134.922   5.3852  156.414   6.5741  116.054   2.3201  124.924   2.6312 -8.870247 3.508048 
1 1 1    5   26   19 o  101.136   1.3988  102.474   1.9976  111.182   4.0735   94.095   3.9199  105.356   1.9332   96.915   2.0223 8.440598 2.797674 
1 1 1    5   26   20 o   42.523   1.3097   18.210   0.7796   19.476   1.4807   16.801   1.6466   44.100   1.6788   40.946   2.0107 3.154118 2.619406 
1 1 1    5   26   21 o   74.820   1.3025   56.170   1.3745   61.882   2.7863   50.608   2.7126   78.585   1.7728   71.056   1.9088 7.529808 2.605030 
1 1 1    5   26   22 o   88.696   1.4197   79.202   1.7447   81.571   3.1580   76.278   3.8984   90.215   1.7503   87.177   2.2359 3.038078 2.839491 
1 1 1    5   26   23 o   78.514   1.2975   61.783   1.4392   63.489   2.9768   60.187   2.7863   79.558   1.8708   77.470   1.7983 2.087761 2.594959 
1 1 1    5   26   24 o   75.246   1.4025   57.136   1.4692   59.953   2.7156   53.815   3.2010   77.309   1.7564   73.182   2.1870 4.126778 2.804972 
1 1 1    5   26   25 o   76.725   1.4742   59.507   1.5625   62.116   2.8232   56.273   3.4990   78.669   1.7943   74.782   2.3395 3.887207 2.948350 
1 1 1    5   26   26 o   89.940   1.5309   80.962   1.9205   77.076   3.4560   85.822   4.3223   87.571   1.9733   92.310   2.3412 -4.739677 3.061845 
1 1 1    5   26   27 o   47.810   1.4720   22.922   0.9725   22.333   1.7172   23.691   2.2426   47.141   1.8214   48.479   2.3129 -1.338280 2.943985 
1 1 1    5   26   28 o   42.672   1.6106   18.297   0.9076   17.980   1.4899   18.791   2.3224   42.282   1.7619   43.061   2.6967 -0.7786369 3.221220 
1 1 1    5   26   29 o   35.841   1.7970   13.239   0.8862   15.031   1.6527   11.167   1.9108   38.572   2.1424   33.109   2.8856 5.463165 3.593933 
1 1 1    5   26   30 o   47.363   1.5250   22.708   1.0169   26.066   2.1135   19.593   1.9599   50.758   2.0820   43.969   2.2287 6.788273 3.049917 
1 1 1    5   26   31 o   13.496   3.5800   1.3721   0.9383   2.1658   1.4469  -0.0922   2.6696   14.297   4.5242   12.694   5.5495 1.602551 7.159986 
1 1 1    5   26   32 o   37.904   1.9074   14.495   1.0010   12.789   1.7388   16.810   2.3593   35.396   2.4561   40.412   2.9190 -5.016186 3.814874 
1 1 1    5   26   33 o   14.841   3.6295   2.2759   0.9123   2.5129   1.4899   1.9016   2.3531   15.079   4.5567   14.602   5.6505 0.4765377 7.258945 
1 1 1    5   26   34 o   30.631   2.1462   9.7991   0.9285   10.429   1.8678   9.1761   1.8463   31.646   2.9510   29.616   3.1170 2.030430 4.292372 
1 1 1    5   26   35 o   22.821   3.5869   5.9771   1.0973   5.3914   1.8801   6.7983   2.6358   21.819   4.4623   23.822   5.6170 -2.003107 7.173755 
1 1 1    5   26   36 o   14.368   3.8995   2.0992   1.1100   1.7787   2.1289   2.4484   2.3194   13.688   5.3585   15.047   5.6665 -1.358993 7.798905 
1 1 1    5   26   37 o   25.127   2.6222   6.9321   0.9307   6.8383   1.8063   7.0318   1.9200   25.010   3.6113   25.244   3.8029 -0.2343903 5.244376 
1 1 1    5   26   38 o   15.748   3.7721   3.0101   1.0587   4.0028   1.9476   1.8278   2.3194   17.868   5.1611   13.628   5.5025 4.239595 7.544175 
1 1 1    5   26   39 o   47.338   2.0810   24.143   1.3709   23.611   3.0167   24.585   2.5129   46.503   3.2435   48.174   2.6082 -1.670692 4.162097 
1 1 1    5   27    0 o   15.473   2.1162   2.6709   0.3203   2.9430   0.4393   1.9384   1.1827   17.153   1.2805   13.793   4.0341 3.360310 4.232452 
1 1 1    5   27    1 o  155.561   1.8556  236.586   3.5588  223.943   5.3883  261.181   10.482  149.617   1.8007  161.505   3.2450 -11.88786 3.711138 
1 1 1    5   27    2 o  111.920   1.4842  125.342   2.0156  125.368   3.0628  125.291   5.8952  111.955   1.3679  111.884   2.6345 0.7032776E-01 2.968434 
1 1 1    5   27    3 o  109.621   1.4670  124.565   2.0508  138.418   3.3884  103.327   5.1947  117.635   1.4402  101.607   2.5563 16.02876 2.934097 
1 1 1    5   27    4 o   72.089   1.2413   50.809   1.0820   48.381   1.6159   55.729   3.2747   69.550   1.1617   74.628   2.1941 -5.077843 2.482601 
1 1 1    5   27    5 o  160.558   1.9244  260.865   3.9018  268.579   6.1931  247.729   10.546  163.843   1.8900  157.272   3.3528 6.570999 3.848825 
1 1 1    5   27    6 f  125.369   1.7034  156.673   2.6537  155.145   4.0980  159.480   7.5295  124.533   1.6454  126.205   2.9830 -1.671928 3.406709 
1 1 1    5   27    7 o  102.309   1.2360  104.734   1.7879  106.715   3.5635  102.740   3.5881  103.280   1.7252  101.337   1.7704 1.943047 2.471930 
1 1 1    5   27    8 o  120.547   1.4874  144.863   2.5260  157.351   5.4159  133.948   4.7339  125.395   2.1595  115.699   2.0458 9.695900 2.974711 
1 1 1    5   27    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   27   10 o  111.387   1.6654  122.398   2.5389  112.653   4.3254  136.246   6.1471  106.107   2.0382  116.668   2.6344 -10.56033 3.330851 
1 1 1    5   27   11 o  203.035   3.8946  413.199   15.815  413.199   15.815  ?   ?   203.035   3.8946  ?   ?       ?      ? 
1 1 1    5   27   12 o   68.323   1.2527   46.960   1.1921   49.447   2.2088   44.043   2.5897   70.303   1.5709   66.343   1.9518 3.960388 2.505399 
1 1 1    5   27   13 o   88.106   1.9839   0.0000   0.0000  ?   ?    77.685   3.4959  ?   ?    88.106   1.9839      ?      ? 
1 1 1    5   27   14 o   43.712   1.2074   19.060   0.7285   18.665   1.2841   19.578   1.6835   43.194   1.4864   44.231   1.9030 -1.036823 2.414749 
1 1 1    5   27   15 o  106.035   1.5178  111.837   2.2537  103.987   4.0919  121.461   5.0166  101.927   2.0073  110.144   2.2773 -8.216698 3.035649 
1 1 1    5   27   16 o   56.940   1.1776   32.534   0.9407   33.767   1.7787   31.150   1.9968   58.091   1.5309   55.788   1.7896 2.303207 2.355107 
1 1 1    5   27   17 o  100.376   1.5404  100.346   2.1670   93.932   3.9537  108.125   4.7954   96.855   2.0410  103.896   2.3078 -7.040878 3.080842 
1 1 1    5   27   18 o   70.073   2.3257   49.213   3.2594   49.213   3.2594  ?   ?    70.073   2.3257  ?   ?       ?      ? 
1 1 1    5   27   19 o   49.025   1.2852   23.716   0.8760   17.980   1.5606   31.055   1.9968   42.367   1.8417   55.682   1.7930 -13.31469 2.570398 
1 1 1    5   27   20 o  105.294   1.5784  111.077   2.3478  116.042   4.8722  106.460   4.5312  107.557   2.2649  103.030   2.1990 4.527100 3.156790 
1 1 1    5   27   21 o   40.398   1.3977   16.469   0.7915   18.493   1.5544   14.368   1.6128   42.954   1.8094   37.843   2.1309 5.110355 2.795486 
1 1 1    5   27   22 o   41.886   1.5832   17.014   0.9089   12.850   1.5268   23.138   2.2456   35.780   2.1336   47.993   2.3395 -12.21378 3.166321 
1 1 1    5   27   23 o   47.741   1.3328   23.008   0.8916   26.536   1.7818   19.473   1.7848   51.440   1.7319   44.043   2.0262 7.396935 2.665542 
1 1 1    5   27   24 o   62.724   1.2992   39.576   1.1489   42.744   2.2825   36.366   2.3132   65.267   1.7486   60.180   1.9219 5.086929 2.598318 
1 1 1    5   27   25 o   34.752   1.7512   11.965   0.8055   11.234   1.3087   13.136   2.0951   33.441   1.9567   36.062   2.9048 -2.621124 3.502360 
1 1 1    5   27   26 o   24.283   2.4913   5.8788   0.7924   5.4682   1.2687   6.5618   2.1105   23.261   2.7271   25.305   4.1701 -2.043417 4.982673 
1 1 1    5   27   27 o   53.927   1.5332   28.746   1.1304   25.676   1.9108   33.193   2.7679   50.520   1.8911   57.334   2.4138 -6.813805 3.066413 
1 1 1    5   27   28 o   38.698   1.7826   15.091   0.9162   14.795   1.5145   15.544   2.3194   38.314   1.9764   39.082   2.9673 -0.7682648 3.565256 
1 1 1    5   27   29 o   33.556   2.1324   11.868   0.8762   12.789   1.3824   10.273   2.3931   35.601   1.9415   31.511   3.7972 4.089849 4.264801 
1 1 1    5   27   30 o   54.902   1.5082   30.713   1.1589   33.359   2.2180   27.817   2.4269   57.456   1.9301   52.347   2.3181 5.109325 3.016435 
1 1 1    5   27   31 o   15.956   3.6078   2.5459   0.8735   1.5667   1.3947   4.1871   2.3378   12.676   4.4418   19.235   5.6864 -6.558635 7.215544 
1 1 1    5   27   32 o   25.874   2.2734   6.9223   0.8229   5.4804   1.5360   8.5862   1.7725   22.942   3.3475   28.805   3.0768 -5.862749 4.546739 
1 1 1    5   27   33 o   48.131   1.7029   23.784   1.1559   24.800   2.2579   22.717   2.3685   49.242   2.2927   47.021   2.5186 2.221272 3.405819 
1 1 1    5   27   34 o   19.043   3.8593   4.2827   1.0977   4.6571   1.9661   3.8093   2.4852   20.088   4.9249   17.998   5.9433 2.090099 7.718647 
1 1 1    5   27   35 o   14.636   3.5175   2.2596   0.9416   0.9032   2.0982   3.3638   1.7080   12.312   5.1317   16.960   4.8122 -4.647343 7.035018 
1 1 1    5   27   36 o   19.288   3.4672   4.4202   0.9477   5.2316   2.0367   3.7140   1.7725   20.937   4.9383   17.640   4.8681 3.296919 6.934342 
1 1 1    5   27   37 o   13.910   3.8196   1.9475   1.0620   2.0982   1.8063   1.7326   2.5774   13.825   5.0336   13.996   5.7462 -0.1711874 7.639121 
1 1 1    5   27   38 o   30.713   2.6397   10.483   1.1455   10.608   2.2487   10.353   2.3347   30.985   3.6287   30.442   3.8347 0.5429249 5.279485 
1 1 1    5   28    0 o   68.764   1.2808   48.774   1.0400   51.754   1.5821   43.057   3.0351   71.934   1.0997   65.594   2.3136 6.340523 2.561632 
1 1 1    5   28    1 o  127.163   1.6472  163.998   2.5830  169.227   4.0182  154.586   7.2315  130.066   1.5447  124.259   2.9098 5.806229 3.294406 
1 1 1    5   28    2 o  220.909   2.5664  494.498   6.8575  506.689   10.482  471.432   19.833  225.012   2.3291  216.806   4.5739 8.205673 5.132745 
1 1 1    5   28    3 o   74.251   1.2986   56.217   1.1689   58.583   1.8002   51.837   3.3331   76.532   1.1761   71.970   2.3156 4.561729 2.597177 
1 1 1    5   28    4 o  161.623   1.9698  263.465   3.9766  268.434   6.2269  254.684   11.004  163.796   1.9008  159.449   3.4506 4.347061 3.939508 
1 1 1    5   28    5 o  135.158   1.8380  181.766   2.9204  179.715   4.3223  186.037   9.0040  134.032   1.6124  136.284   3.3034 -2.252335 3.675918 
1 1 1    5   28    6 o  152.860   1.9057  239.186   3.7397  255.965   6.1225  212.853   9.6092  159.945   1.9139  145.775   3.2959 14.16972 3.811316 
1 1 1    5   28    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   28    8 o   72.721   1.8439   52.909   2.6819   52.909   2.6819  ?   ?    72.721   1.8439  ?   ?       ?      ? 
1 1 1    5   28    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   28   10 o  116.978   1.4471  136.602   2.3857  130.204   4.4974  143.831   5.0811  114.071   1.9713  119.885   2.1191 -5.814972 2.894286 
1 1 1    5   28   11 o  117.708   1.5072  138.227   2.4902  132.658   4.5988  144.805   5.4313  115.136   1.9971  120.280   2.2578 -5.143669 3.014303 
1 1 1    5   28   12 o   90.268   1.3235   81.662   1.6838   84.465   3.2563   78.662   3.4867   91.877   1.7721   88.659   1.9664 3.218407 2.647068 
1 1 1    5   28   13 o   29.663   1.5051   8.7180   0.6241   6.9396   1.1336   10.896   1.3885   26.331   2.1525   32.995   2.1042 -6.664017 3.010155 
1 1 1    5   28   14 o   38.064   1.2243   14.627   0.6490   16.051   1.2257   13.025   1.3793   40.053   1.5301   36.075   1.9117 3.977787 2.448674 
1 1 1    5   28   15 o   84.776   1.4325   71.293   1.7028   62.448   3.0935   82.124   3.7878   78.983   1.9583   90.569   2.0911 -11.58589 2.864914 
1 1 1    5   28   16 o   44.069   1.5232   19.289   0.9301   18.131   1.6374   20.813   2.1535   42.556   1.9238   45.582   2.3622 -3.025612 3.046472 
1 1 1    5   28   17 o   38.140   2.3841   14.580   1.8186   14.580   1.8186  ?   ?    38.140   2.3841  ?   ?       ?      ? 
1 1 1    5   28   18 o   32.954   1.2916   10.814   0.5962   10.107   1.0844   11.677   1.3240   31.769   1.7067   34.140   1.9391 -2.371038 2.583259 
1 1 1    5   28   19 o   47.756   1.2413   22.691   0.8331   20.198   1.5329   25.657   1.8248   44.906   1.7068   50.606   1.8029 -5.700901 2.482688 
1 1 1    5   28   20 o   11.580   2.8355   0.4029   0.7376   2.3747   1.2964  -2.1995   1.7111   15.086   4.1631   8.0747   3.8508 7.011125 5.670991 
1 1 1    5   28   21 o   22.102   2.5331   4.9087   0.7582   3.5666   1.3302   6.6877   1.7633   18.461   3.7332   25.742   3.4250 -7.281460 5.066297 
1 1 1    5   28   22 o   56.430   1.3253   32.131   1.0312   43.085   2.1995   22.462   1.9415   65.555   1.6776   47.304   2.0522 18.25109 2.650625 
1 1 1    5   28   23 o   12.291   3.2172   0.7712   0.8323   2.0459   1.3425  -1.3087   2.1903   14.139   4.3360   10.444   4.7540 3.695224 6.434401 
1 1 1    5   28   24 o   42.241   1.3880   17.889   0.8274   17.050   1.5759   18.816   1.7418   41.205   1.9123   43.277   2.0124 -2.072197 2.776098 
1 1 1    5   28   25 o   53.302   1.5014   28.410   1.1244   24.041   2.0859   33.519   2.4392   48.882   2.1336   57.722   2.1129 -8.839436 3.002737 
1 1 1    5   28   26 o   59.586   1.4041   35.361   1.1390   33.525   1.9354   37.988   2.7679   57.776   1.6749   61.396   2.2541 -3.619541 2.808242 
1 1 1    5   28   27 o   63.027   1.4207   40.104   1.2610   41.795   2.4361   38.289   2.6143   64.434   1.8904   61.620   2.1213 2.814053 2.841380 
1 1 1    5   28   28 o   29.188   2.2924   8.5660   0.9138   7.7199   1.5452   9.7905   2.2364   27.541   2.8053   30.835   3.6264 -3.293976 4.584828 
1 1 1    5   28   29 o   33.636   2.1583   11.379   1.0090   9.1822   1.7664   14.306   2.3531   29.950   2.9489   37.323   3.1524 -7.372644 4.316689 
1 1 1    5   28   30 o   32.855   1.9865   11.170   0.8946   12.021   1.6128   10.110   2.0091   34.391   2.3448   31.320   3.2073 3.070393 3.973050 
1 1 1    5   28   31 o   14.282   3.6387   1.9639   0.9341   1.5421   1.7080   2.4730   2.0613   13.100   4.8766   15.464   5.4017 -2.363610 7.277371 
1 1 1    5   28   32 o   24.993   3.2794   7.2635   1.0451   8.8228   1.7971   5.0964   2.4975   29.150   3.0825   20.835   5.7893 8.315424 6.558831 
1 1 1    5   28   33 o   13.574   3.8581   1.1950   1.0338   1.8893   1.4285  -0.6236   3.7417   13.347   4.5059   13.801   6.2639 -0.4539003 7.716182 
1 1 1    5   28   34 o   17.797   3.3939   3.6487   0.8741   3.9690   1.7971   3.3454   1.7019   18.543   4.8070   17.051   4.7925 1.492605 6.787856 
1 1 1    5   28   35 o   19.278   3.3865   4.4933   1.0178   6.2454   1.7418   2.0306   2.4484   24.065   3.6190   14.491   5.7251 9.574257 6.773070 
1 1 1    5   28   36 o   19.769   3.5372   4.4986   0.9655   2.7525   1.5729   7.2745   2.5006   15.219   4.6987   24.320   5.2886 -9.101912 7.074450 
1 1 1    5   28   37 o   12.031   3.4183   0.9790   0.9496   1.9599   1.6036  -0.4454   2.3286   13.251   4.7507   10.812   4.9163 2.438685 6.836594 
1 1 1    5   28   38 o   10.616   3.3229  -0.5734   1.0529   1.5759   2.2088  -2.5313   2.0122   13.029   5.3294   8.2025   3.9704 4.826488 6.645767 
1 1 1    5   29    0 o   60.968   1.3737   37.832   0.9111   38.772   1.3025   35.644   3.0321   62.262   1.0460   59.674   2.5405 2.587814 2.747433 
1 1 1    5   29    1 o  241.245   2.6795  593.496   8.0424  619.720   12.663  547.848   22.042  248.820   2.5446  233.670   4.7164 15.15036 5.359024 
1 1 1    5   29    2 o   74.861   1.4894   57.194   1.2449   58.985   1.8094   53.244   3.9905   76.794   1.1781   72.927   2.7360 3.866776 2.978828 
1 1 1    5   29    3 o  159.134   1.9475  257.009   3.8994  266.419   6.1839  240.946   10.555  163.179   1.8948  155.089   3.4030 8.090347 3.894977 
1 1 1    5   29    4 o   59.672   1.5316   35.620   1.8278   35.620   1.8278  ?   ?    59.672   1.5316  ?   ?       ?      ? 
1 1 1    5   29    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   29    6 o   71.878   2.1714   46.826   1.5745   41.512   2.0890   63.090   6.3928   64.418   1.6214   79.338   4.0288 -14.92059 4.342868 
1 1 1    5   29    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   29    8 o   77.444   1.2496   59.696   1.3297   57.824   2.3132   62.226   3.1273   76.028   1.5213   78.859   1.9828 -2.830872 2.499187 
1 1 1    5   29    9 o  141.502   2.3664  200.423   6.6970  200.423   6.6970  ?   ?   141.502   2.3664  ?   ?       ?      ? 
1 1 1    5   29   10 o   62.903   1.1609   39.189   1.0208   35.061   1.8309   44.390   2.3071   59.199   1.5464   66.608   1.7318 -7.408607 2.321773 
1 1 1    5   29   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   29   12 o   85.905   1.2608   73.839   1.5305   73.534   2.9891   74.158   3.1365   85.725   1.7434   86.085   1.8217 -0.3602295 2.521541 
1 1 1    5   29   13 o  176.446   2.1738  311.986   5.4236  317.804   10.976  306.303   10.721  178.071   3.0820  174.821   3.0664 3.250000 4.347541 
1 1 1    5   29   14 o  133.803   2.4061  179.312   6.4389  179.312   6.4389  ?   ?   133.803   2.4061  ?   ?       ?      ? 
1 1 1    5   29   15 o   20.252   2.0649   4.0485   0.5804   3.5482   1.0138   4.7186   1.3578   18.815   2.6940   21.689   3.1302 -2.873999 4.129806 
1 1 1    5   29   16 o   53.571   1.7347   28.732   1.8586   28.732   1.8586  ?   ?    53.571   1.7347  ?   ?       ?      ? 
1 1 1    5   29   17 o   40.827   1.2714   16.705   0.7334   15.962   1.4715   17.443   1.4623   39.920   1.8431   41.734   1.7519 -1.813805 2.542841 
1 1 1    5   29   18 o   78.889   1.3369   62.351   1.4864   62.233   2.8355   62.481   3.1242   78.817   1.7987   78.960   1.9784 -0.1426849 2.673833 
1 1 1    5   29   19 o   49.109   1.2795   24.200   0.8839   24.684   1.6804   23.664   1.8647   49.634   1.6928   48.584   1.9191 1.049828 2.558962 
1 1 1    5   29   20 o   30.285   1.6657   9.4229   0.6751   10.472   1.1827   8.0271   1.5729   32.320   1.8297   28.250   2.7839 4.070656 3.331307 
1 1 1    5   29   21 f   14.509   2.7037   2.2350   0.5850   2.9522   1.0045   1.2349   1.4008   16.848   3.0970   12.169   4.4325 4.678895 5.407309 
1 1 1    5   29   22 o   71.057   1.2886   50.700   1.2809   51.143   2.3685   50.178   2.7894   71.415   1.6583   70.698   1.9727 0.7172623 2.577124 
1 1 1    5   29   23 o   71.891   1.3736   52.557   1.3555   57.148   2.4576   46.909   3.0228   75.482   1.6279   68.300   2.2129 7.182625 2.747211 
1 1 1    5   29   24 o   55.452   1.2609   30.896   0.9847   31.337   1.8801   30.410   2.0675   55.880   1.6822   55.023   1.8787 0.8575363 2.521800 
1 1 1    5   29   25 o   88.080   1.4361   77.892   1.7817   75.120   3.3546   81.033   3.8001   86.435   1.9406   89.726   2.1176 -3.290985 2.872282 
1 1 1    5   29   26 o   42.058   1.8925   18.005   1.1053   18.853   2.0275   16.988   2.4299   43.213   2.3460   40.903   2.9704 2.309990 3.785095 
1 1 1    5   29   27 o   38.795   1.7800   15.689   0.9190   17.879   1.6189   12.813   2.1258   42.123   1.9217   35.468   2.9969 6.655369 3.560059 
1 1 1    5   29   28 o   43.683   1.6236   19.433   0.9951   17.053   2.0214   21.741   1.9599   40.992   2.4656   46.375   2.1132 -5.382862 3.247241 
1 1 1    5   29   29 o   11.421   3.6406  -0.8023   1.1314  -1.5299   1.8217   0.3901   2.9860   8.9139   4.1607   13.928   5.9754 -5.013754 7.281285 
1 1 1    5   29   30 o   54.223   1.5884   29.875   1.2179   30.517   2.4668   29.248   2.4054   54.797   2.2509   53.649   2.2418 1.147678 3.176788 
1 1 1    5   29   31 o   42.777   1.8189   18.617   1.0923   15.593   2.0183   22.183   2.3808   39.012   2.5868   46.543   2.5576 -7.530834 3.637703 
1 1 1    5   29   32 o   32.452   2.2905   10.584   1.0119   8.1562   1.6712   14.309   2.5651   28.026   2.9814   36.877   3.4779 -8.850798 4.580932 
1 1 1    5   29   33 o   16.472   3.3640   3.0431   0.9226   4.4820   1.6374   1.1858   2.1135   20.018   4.2215   12.926   5.2388 7.092341 6.727962 
1 1 1    5   29   34 o   19.622   3.5989   4.4970   0.9649   4.3100   1.5759   4.7923   2.4883   19.529   4.1586   19.715   5.8750 -0.1851673 7.197891 
1 1 1    5   29   35 o   39.242   1.9323   16.157   1.0598   16.549   1.9692   15.701   2.2948   39.922   2.4663   38.563   2.9754 1.359211 3.864634 
1 1 1    5   29   36 o   11.259   3.2635   0.6327   0.8776   1.5514   1.5421  -0.5806   2.0367   12.399   4.6302   10.119   4.6002 2.280248 6.526911 
1 1 1    5   29   37 o   21.053   3.8452   5.6958   1.1539   6.1071   2.0675   5.1763   2.6112   22.507   4.7416   19.600   6.0547 2.906710 7.690421 
1 1 1    5   29   38 o   15.068   3.4729   2.7603   0.9039   4.0366   1.8186   1.4991   1.7971   17.847   4.9335   12.289   4.8892 5.557883 6.945764 
1 1 1    5   30    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   30    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   30    2 o  214.912   3.8037  462.815   16.349  462.815   16.349  ?   ?   214.912   3.8037  ?   ?       ?      ? 
1 1 1    5   30    3 o   76.854   2.3800   58.801   2.3081   57.861   3.6065   60.472   6.4113   76.036   2.3716   77.671   4.1272 -1.634491 4.760056 
1 1 1    5   30    4 o   46.054   1.6409   21.218   1.5114   21.218   1.5114  ?   ?    46.054   1.6409  ?   ?       ?      ? 
1 1 1    5   30    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   30    6 o  105.761   1.7219  117.369   2.2705  132.873   3.7048   92.827   5.8644  115.247   1.6073   96.275   3.0457 18.97205 3.443804 
1 1 1    5   30    7 o   25.721   2.7871   8.3237   0.6231   10.002   0.8694   4.0765   2.1995   31.621   1.3747   19.821   5.4021 11.80066 5.574293 
1 1 1    5   30    8 o  234.807   2.9195  570.564   8.5810  619.103   13.793  490.653   22.708  248.642   2.7737  220.972   5.1382 27.66992 5.839098 
1 1 1    5   30    9 o   13.395   2.5040   1.7549   0.4968   0.8786   0.8632   2.9430   1.1704   9.9795   3.4947   16.810   3.5870 -6.830881 5.007936 
1 1 1    5   30   10 o   44.758   1.2928   20.206   0.8037   21.698   1.4899   18.460   1.7449   46.569   1.5997   42.947   2.0314 3.621681 2.585693 
1 1 1    5   30   11 f   49.119   1.1349   23.990   0.7808   22.315   1.4193   26.038   1.7357   47.227   1.5026   51.012   1.7013 -3.784504 2.269812 
1 1 1    5   30   12 o   84.612   1.3892   71.692   1.6466   72.063   3.0566   71.258   3.5697   84.856   1.8011   84.368   2.1155 0.4879150 2.778361 
1 1 1    5   30   13 f   83.187   1.3035   69.406   1.5223   71.399   2.8754   67.163   3.2348   84.464   1.7021   81.909   1.9746 2.555397 2.607005 
1 1 1    5   30   14 o   94.943   1.5432   90.331   2.0515   90.953   3.8031   89.604   4.4544   95.309   1.9952   94.577   2.3549 0.7325974 3.086467 
1 1 1    5   30   15 o   81.724   2.5223   66.957   4.1226   66.957   4.1226  ?   ?    81.724   2.5223  ?   ?       ?      ? 
1 1 1    5   30   16 o   39.537   1.3495   15.316   0.7211   13.763   1.1950   17.679   1.8186   37.075   1.6116   41.999   2.1651 -4.924644 2.699040 
1 1 1    5   30   17 o   60.514   1.2853   36.826   1.0878   38.468   2.0367   34.944   2.3347   61.977   1.6431   59.051   1.9769 2.926033 2.570596 
1 1 1    5   30   18 o   60.923   1.3292   37.264   1.1372   38.123   2.1473   36.296   2.4177   61.681   1.7407   60.164   2.0092 1.517147 2.658354 
1 1 1    5   30   19 o  115.672   1.6136  134.740   2.6243  142.482   5.0565  126.385   5.4559  119.168   2.1216  112.176   2.4318 6.991631 3.227210 
1 1 1    5   30   20 o   13.521   3.2057   1.4976   0.8059   2.6573   1.3793  -0.1321   1.9384   15.901   4.2530   11.140   4.7978 4.761482 6.411497 
1 1 1    5   30   21 o  109.442   1.4419  120.231   2.2312  122.631   4.5373  117.909   4.3899  110.513   2.0529  108.370   2.0254 2.142555 2.883832 
1 1 1    5   30   22 o   65.257   1.3228   42.860   1.1960   43.699   2.1565   41.816   2.6849   66.006   1.6336   64.508   2.0811 1.498039 2.645653 
1 1 1    5   30   23 o   23.715   2.4398   5.7774   0.7301   5.7539   1.1827   5.8153   1.9077   23.901   2.4743   23.529   4.2057 0.3716049 4.879545 
1 1 1    5   30   24 o   69.651   1.2185   48.770   1.1897   49.456   2.2211   47.978   2.5620   70.202   1.5819   69.100   1.8539 1.101929 2.437071 
1 1 1    5   30   25 o   30.308   1.8523   8.7252   0.7474   6.3959   1.1827   12.724   2.0306   25.178   2.3487   35.437   2.8650 -10.25894 3.704691 
1 1 1    5   30   26 o   25.681   2.5624   6.7517   0.9294   6.3283   1.7879   7.2100   1.9354   24.849   3.5976   26.514   3.6497 -1.665148 5.124727 
1 1 1    5   30   27 o   32.419   1.9690   10.736   0.8978   9.5232   1.8033   11.938   1.7879   30.554   2.9509   34.283   2.6075 -3.728966 3.937916 
1 1 1    5   30   28 o   18.552   3.0236   3.7150   0.7751   3.0044   1.4254   4.5619   1.6988   16.607   4.2688   20.497   4.2832 -3.890791 6.047195 
1 1 1    5   30   29 o   19.473   2.9427   4.2029   0.8064   5.7231   1.5452   2.5436   1.6865   23.543   3.2817   15.403   4.8855 8.140370 5.885363 
1 1 1    5   30   30 o   22.552   3.0751   5.5673   0.9441   5.5296   1.9323   5.6033   1.8463   22.429   4.4660   22.676   4.2285 -0.2463608 6.150177 
1 1 1    5   30   31 o   40.672   1.8907   16.885   1.0796   19.430   2.3808   14.773   1.9753   43.424   2.7413   37.919   2.6046 5.505531 3.781400 
1 1 1    5   30   32 o   34.950   2.3306   12.785   1.1478   11.683   2.1535   14.042   2.4576   33.380   3.2257   36.521   3.3646 -3.141270 4.661123 
1 1 1    5   30   33 o   15.634   3.1369   2.6708   0.8238   4.3039   1.5606   0.8448   1.7449   19.639   4.1063   11.628   4.7433 8.010872 6.273795 
1 1 1    5   30   34 o   22.109   3.5567   5.6216   1.0083   5.3545   1.5667   6.1041   2.8293   22.336   3.5072   21.881   6.1886 0.4543533 7.113346 
1 1 1    5   30   35 o   19.905   3.5631   4.7197   1.0566   2.4146   1.8862   7.6554   2.4023   14.487   5.1565   25.324   4.9187 -10.83706 7.126243 
1 1 1    5   30   36 o   33.968   2.3808   12.607   1.1201   15.673   2.2825   9.6522   2.1995   38.349   2.9760   29.587   3.7171 8.761366 4.761624 
1 1 1    5   30   37 o   11.139   3.3949   0.5427   0.9712   0.4209   2.0306   0.6543   1.8616   11.140   4.8553   11.139   4.7464 0.1461029E-02 6.789859 
1 1 1    5   31    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   31    1 o  137.443   2.7481  189.128   7.5540  189.128   7.5540  ?   ?   137.443   2.7481  ?   ?       ?      ? 
1 1 1    5   31    2 o  181.806   3.3237  331.118   12.085  331.118   12.085  ?   ?   181.806   3.3237  ?   ?       ?      ? 
1 1 1    5   31    3 o   31.585   2.8952   13.925   0.7113   17.775   1.0045   4.5896   2.4361   42.155   1.1915   21.014   5.6664 21.14056 5.790307 
1 1 1    5   31    4 o   74.813   1.4921   55.376   1.2527   54.377   1.7971   57.674   4.1349   73.732   1.2187   75.895   2.7241 -2.163002 2.984291 
1 1 1    5   31    5 o   99.640   1.7662  102.919   2.1298  111.056   3.3208   88.369   5.9382  105.359   1.5760   93.921   3.1613 11.43888 3.532316 
1 1 1    5   31    6 o   77.773   1.7641   63.091   1.7793   72.920   3.0505   49.333   4.2701   85.368   1.7867   70.177   3.0423 15.19054 3.528181 
1 1 1    5   31    7 o  125.502   2.1946  162.381   3.3188  172.588   5.1272  143.650   9.4095  131.325   1.9521  119.678   3.9312 11.64714 4.389179 
1 1 1    5   31    8 o   41.885   2.1398   20.641   0.9106   25.470   1.3732   11.133   2.7034   50.459   1.3607   33.312   4.0576 17.14642 4.279693 
1 1 1    5   31    9 o   10.789   2.6752   0.9854   0.5068   1.2749   0.8509   0.5591   1.2534   11.273   3.4512   10.305   4.0884 0.9672832 5.350317 
1 1 1    5   31   10 o  190.249   2.8153  362.609   10.712  362.609   10.712  ?   ?   190.249   2.8153  ?   ?       ?      ? 
1 1 1    5   31   11 o  143.566   2.4137  206.423   6.9304  206.423   6.9304  ?   ?   143.566   2.4137  ?   ?       ?      ? 
1 1 1    5   31   12 o   41.856   1.3820   17.769   0.8025   20.392   1.5360   14.899   1.6804   45.139   1.7014   38.573   2.1782 6.565456 2.763925 
1 1 1    5   31   13 o   96.890   1.5606   94.126   2.1261   95.684   4.0274   92.384   4.5035   97.750   2.0601   96.030   2.3449 1.719902 3.121259 
1 1 1    5   31   14 o   78.048   1.5921   60.979   2.4852   60.979   2.4852  ?   ?    78.048   1.5921  ?   ?       ?      ? 
1 1 1    5   31   15 o   48.472   1.2500   23.538   0.8558   23.808   1.6712   23.255   1.7541   48.759   1.7137   48.185   1.8202 0.5739670 2.499990 
1 1 1    5   31   16 o   44.965   1.3226   20.246   0.8400   19.897   1.6251   20.619   1.7388   44.566   1.8232   45.363   1.9165 -0.7969704 2.645202 
1 1 1    5   31   17 o  110.082   1.4627  121.619   2.2623  122.941   4.2609  120.121   4.8230  110.742   1.9238  109.423   2.2039 1.319580 2.925385 
1 1 1    5   31   18 o   90.630   1.3223   82.407   1.6911   84.004   3.2809   80.708   3.4898   91.546   1.7919   89.713   1.9450 1.832802 2.644603 
1 1 1    5   31   19 f   23.413   2.3017   5.4870   0.7455   5.1763   1.3087   5.8982   1.7326   22.672   2.8861   24.155   3.5864 -1.483433 4.603480 
1 1 1    5   31   20 o   64.369   1.4589   41.601   1.3253   41.604   2.5559   41.598   2.7525   64.381   1.9850   64.357   2.1385 0.2399445E-01 2.917736 
1 1 1    5   31   21 o   88.668   1.4449   79.082   1.8085   83.478   3.5850   74.607   3.6495   91.173   1.9661   86.163   2.1178 5.010109 2.889716 
1 1 1    5   31   22 o   52.510   1.4989   27.856   1.0805   28.757   1.9169   26.693   2.4760   53.527   1.7906   51.494   2.4042 2.033089 2.997761 
1 1 1    5   31   23 o   22.126   2.3469   5.0720   0.7090   5.6648   1.3763   4.4421   1.4623   23.665   2.9078   20.587   3.6847 3.078518 4.693834 
1 1 1    5   31   24 o   32.500   1.8607   10.514   0.8098   9.8519   1.3363   11.532   2.0552   31.279   2.1361   33.721   3.0473 -2.442234 3.721412 
1 1 1    5   31   25 o   46.018   1.3910   21.424   0.8969   22.770   1.7050   19.931   1.8924   47.577   1.7918   44.459   2.1282 3.117870 2.782028 
1 1 1    5   31   26 o   55.842   1.6252   31.919   1.2386   34.256   2.2088   28.935   2.8201   58.300   1.8943   53.385   2.6413 4.914749 3.250349 
1 1 1    5   31   27 o   64.671   1.5731   42.760   1.4133   46.974   2.6542   37.961   3.0228   68.207   1.9457   61.134   2.4723 7.072464 3.146114 
1 1 1    5   31   28 o   44.191   1.5757   19.843   0.9679   20.174   1.7603   19.440   2.1504   44.668   1.9704   43.715   2.4596 0.9538994 3.151491 
1 1 1    5   31   29 o   15.893   3.5321   2.7159   0.8944   3.1764   1.5268   2.0644   2.1596   16.969   4.4456   14.818   5.4900 2.150709 7.064246 
1 1 1    5   31   30 o   24.751   2.9343   6.4171   0.9517   5.5757   1.5606   7.7322   2.4392   23.127   3.3739   26.375   4.8017 -3.247812 5.868551 
1 1 1    5   31   31 o   32.229   2.3428   10.770   1.0480   9.8765   1.8463   11.944   2.4238   30.832   2.9940   33.625   3.6042 -2.792124 4.685579 
1 1 1    5   31   32 o   38.485   2.1397   15.340   1.1331   14.577   1.9722   16.371   2.6634   37.568   2.6249   39.403   3.3797 -1.834984 4.279339 
1 1 1    5   31   33 o   17.835   3.4108   3.5240   1.0946   5.6371   1.6466  -0.6666   3.2655   22.931   3.5903   12.739   5.8004 10.19215 6.821633 
1 1 1    5   31   34 o   27.766   2.5539   8.3255   0.9987   7.2315   1.9108   9.5232   2.0920   25.805   3.7024   29.727   3.5188 -3.921963 5.107786 
1 1 1    5   31   35 o   22.888   3.0577   5.9997   0.9647   6.3130   1.8586   5.6617   2.0060   23.913   3.8861   21.863   4.7218 2.049780 6.115356 
1 1 1    5   31   36 o   23.983   4.0214   7.3900   1.3427   6.4051   2.5405   8.4941   2.8477   22.225   5.6909   25.742   5.6835 -3.517557 8.042871 
1 1 1    5   31   37 o   16.931   3.9933   3.7875   1.1608   4.8292   2.2794   2.7064   2.3654   19.028   5.6117   14.835   5.6830 4.193692 7.986654 
1 1 1    5   32    0 o   51.700   1.7086   25.978   0.9445   24.945   1.3117   28.634   3.3731   49.937   1.3134   53.462   3.1546 -3.525597 3.417101 
1 1 1    5   32    1 o  170.804   2.5800  306.588   5.6059  354.174   9.4157  236.568   13.855  188.087   2.5030  153.521   4.5123 34.56557 5.160034 
1 1 1    5   32    2 o   42.641   1.8239   21.001   0.8122   25.633   1.2319   12.039   2.3839   50.622   1.2167   34.660   3.4390 15.96230 3.647880 
1 1 1    5   32    3 o   42.130   1.5096   19.154   0.6855   21.329   1.0076   14.524   2.1443   46.178   1.0910   38.083   2.8153 8.095440 3.019278 
1 1 1    5   32    4 o   49.701   1.4850   24.549   0.8301   24.272   1.1950   25.178   2.7187   49.260   1.2130   50.143   2.7110 -0.8831482 2.969967 
1 1 1    5   32    5 o   71.874   1.5509   53.370   1.3323   56.949   2.0490   46.716   3.8093   75.451   1.3579   68.298   2.7887 7.153336 3.101744 
1 1 1    5   32    6 o   81.414   1.6985   67.689   1.5536   69.873   2.2671   62.933   4.9367   83.574   1.3564   79.254   3.1145 4.320908 3.397027 
1 1 1    5   32    7 o  142.858   2.1655  213.554   3.6969  233.693   5.7446  177.196   10.371  152.813   1.8796  132.902   3.9018 19.91127 4.330911 
1 1 1    5   32    8 o   64.230   1.6549   44.013   1.1545   48.270   1.6927   34.879   3.6311   69.465   1.2184   58.995   3.0775 10.46985 3.309852 
1 1 1    5   32    9 o  191.996   2.5294  377.307   6.0008  395.971   9.4126  344.482   16.555  198.851   2.3667  185.140   4.4709 13.71088 5.058729 
1 1 1    5   32   10 o   27.236   1.6344   7.2810   0.6135   6.3314   1.0506   8.6139   1.4746   25.147   2.0889   29.324   2.5143 -4.176785 3.268821 
1 1 1    5   32   11 o   45.582   1.3310   21.001   0.8380   27.418   1.7480   15.093   1.6097   52.340   1.6698   38.824   2.0731 13.51560 2.661968 
1 1 1    5   32   12 o  112.375   2.1829  126.496   4.9060  126.496   4.9060  ?   ?   112.375   2.1829  ?   ?       ?      ? 
1 1 1    5   32   13 o  135.176   2.3589  183.171   6.3775  183.171   6.3775  ?   ?   135.176   2.3589  ?   ?       ?      ? 
1 1 1    5   32   14 o   45.645   1.2706   20.602   0.8042   18.619   1.4070   23.246   1.8770   43.122   1.6314   48.168   1.9484 -5.046818 2.541176 
1 1 1    5   32   15 o   35.815   1.3072   12.769   0.6569   11.723   1.2012   14.033   1.4500   34.209   1.7556   37.422   1.9374 -3.212303 2.614475 
1 1 1    5   32   16 o   77.777   1.4152   60.921   1.5396   64.110   2.8938   57.296   3.2901   79.980   1.8091   75.574   2.1768 4.406754 2.830378 
1 1 1    5   32   17 o   59.725   1.2213   35.890   1.0245   38.302   1.9722   33.282   2.1320   61.831   1.5949   57.619   1.8501 4.212341 2.442602 
1 1 1    5   32   18 o   59.102   1.3189   35.336   1.0878   39.346   2.0859   30.966   2.2733   62.654   1.6646   55.549   2.0462 7.104332 2.637761 
1 1 1    5   32   19 o   20.613   1.9474   4.2747   0.5616   4.2271   1.0322   4.3315   1.2319   20.499   2.5176   20.727   2.9717 -0.2277069 3.894791 
1 1 1    5   32   20 o   45.861   1.5041   21.217   0.9676   22.429   1.8432   19.879   2.0367   47.262   1.9500   44.460   2.2905 2.801865 3.008114 
1 1 1    5   32   21 o   63.146   1.3944   40.154   1.2280   41.159   2.2610   38.959   2.6880   64.041   1.7653   62.251   2.1590 1.789505 2.788798 
1 1 1    5   32   22 o   65.658   1.2589   43.224   1.1657   41.822   2.2149   44.781   2.4607   64.546   1.7158   66.770   1.8427 -2.224167 2.517784 
1 1 1    5   32   23 o   51.080   1.3933   26.193   1.0001   30.993   2.1135   21.882   1.8985   55.523   1.9033   46.636   2.0355 8.887810 2.786675 
1 1 1    5   32   24 o   27.903   2.6557   8.5470   0.9185   10.555   1.6189   5.9136   2.1228   32.311   2.5052   23.495   4.6834 8.816042 5.311319 
1 1 1    5   32   25 o   13.494   3.2202   1.7875   0.7325   2.0183   1.3732   1.5237   1.5698   13.966   4.4061   13.021   4.6972 0.9451227 6.440325 
1 1 1    5   32   26 o   13.269   3.4529   1.5151   0.7904   1.5237   1.2196   1.4991   2.2456   12.401   4.1634   14.136   5.5097 -1.735220 6.905809 
1 1 1    5   32   27 o   27.304   2.3765   7.7002   0.9137   7.8735   1.7510   7.5110   1.9108   27.673   3.1638   26.934   3.5471 0.7390575 4.753040 
1 1 1    5   32   28 o   23.852   2.7822   6.0520   0.8817   6.0979   1.5391   5.9904   2.0644   24.317   3.1646   23.386   4.5769 0.9310760 5.564435 
1 1 1    5   32   29 o   17.885   3.5158   3.5077   0.8786   3.2287   1.4285   3.9537   2.2825   17.121   4.1983   18.650   5.6408 -1.529207 7.031671 
1 1 1    5   32   30 o   48.678   1.8683   24.485   1.2618   25.418   2.3040   23.356   2.7894   49.868   2.3101   47.488   2.9369 2.380100 3.736581 
1 1 1    5   32   31 o   37.653   2.2477   14.946   1.1424   15.437   1.9753   14.273   2.7095   38.697   2.5523   36.609   3.7006 2.087379 4.495358 
1 1 1    5   32   32 o   20.272   3.2493   4.9519   0.9855   7.1578   1.7203   1.9937   2.3071   26.054   3.3014   14.491   5.5975 11.56352 6.498556 
1 1 1    5   32   33 o   12.628   3.7014   1.0655   1.0667   1.2042   1.8586   0.8786   2.5037   12.323   4.9462   12.934   5.5077 -0.6111813 7.402709 
1 1 1    5   32   34 o   11.472   3.4597   0.4256   0.8745  -0.5868   1.3302   2.3685   2.5528   8.1016   3.6924   14.843   5.8518 -6.741827 6.919372 
1 1 1    5   32   35 o   11.921   3.8721  -0.5249   1.4226   0.0369   2.2641  -1.4746   3.8277   11.238   4.9950   12.604   5.9179 -1.366528 7.744135 
1 1 1    5   32   36 o   36.347   2.4390   14.528   1.2457   12.890   2.5037   16.149   2.4791   34.088   3.6724   38.606   3.2108 -4.517891 4.878098 
1 1 1    5   33    0 o  158.985   2.5348  259.295   5.0314  274.947   7.9933  232.707   13.578  165.721   2.4117  152.250   4.4592 13.47057 5.069582 
1 1 1    5   33    1 o   64.632   1.4339   43.365   1.0926   46.553   1.6681   37.312   3.1672   68.220   1.2226   61.043   2.5942 7.176376 2.867898 
1 1 1    5   33    2 o   23.898   2.1171   4.6056   0.5436   3.1949   0.7188   8.9825   2.2303   17.867   2.0117   29.929   3.7259 -12.06234 4.234274 
1 1 1    5   33    3 o   85.303   1.5189   76.788   1.5192   85.002   2.3409   61.600   4.3284   92.181   1.2697   78.425   2.7596 13.75694 3.037709 
1 1 1    5   33    4 o  141.956   2.0274  210.678   3.5175  232.658   5.5818  173.227   9.5109  152.477   1.8304  131.434   3.6181 21.04315 4.054764 
1 1 1    5   33    5 o   71.714   1.4219   53.613   1.2708   59.563   2.0552   43.973   3.3300   77.162   1.3317   66.265   2.5127 10.89641 2.843751 
1 1 1    5   33    6 o   99.966   1.7742  101.521   2.0355  104.058   3.0013   96.175   6.3252  101.983   1.4715   97.949   3.2289 4.034142 3.548357 
1 1 1    5   33    7 o   70.633   1.5617   51.606   1.2887   54.832   1.9476   45.297   3.8093   74.032   1.3154   67.234   2.8328 6.798004 3.123333 
1 1 1    5   33    8 o   57.916   1.8036   36.768   1.1428   42.191   1.7172   25.980   3.4161   64.939   1.3222   50.892   3.3562 14.04672 3.607229 
1 1 1    5   33    9 o  112.237   1.7845  128.365   2.3837  132.784   3.6127  119.793   7.0072  115.190   1.5681  109.284   3.2060 5.905998 3.568930 
1 1 1    5   33   10 o  100.637   2.1780  103.909   2.4678  107.766   3.6127   95.594   7.7875  103.758   1.7409   97.516   3.9929 6.242439 4.355959 
1 1 1    5   33   11 o   56.541   2.0076   32.019   2.2702   32.019   2.2702  ?   ?    56.541   2.0076  ?   ?       ?      ? 
1 1 1    5   33   12 o   56.617   1.5952   32.093   1.8063   32.093   1.8063  ?   ?    56.617   1.5952  ?   ?       ?      ? 
1 1 1    5   33   13 o   79.924   1.3962   63.357   1.5473   58.543   2.7187   69.716   3.5912   76.452   1.7781   83.397   2.1530 -6.945618 2.792333 
1 1 1    5   33   14 o   17.931   2.4184   3.2428   0.5949   2.2948   1.0568   4.4636   1.3609   14.799   3.5999   21.064   3.2304 -6.265337 4.836760 
1 1 1    5   33   15 o   20.048   2.4424   4.5690   0.6028   6.1071   1.0445   2.4699   1.4254   24.675   2.1165   15.422   4.4025 9.252614 4.884865 
1 1 1    5   33   16 o   92.632   1.4393   86.180   1.8675   87.497   3.4775   84.652   4.0335   93.421   1.8612   91.844   2.1959 1.576935 2.878527 
1 1 1    5   33   17 o   75.279   1.3024   56.512   1.3691   53.468   2.4699   60.297   3.0720   73.034   1.6909   77.523   1.9813 -4.489243 2.604780 
1 1 1    5   33   18 o   16.088   2.4608   2.5390   0.5982   0.7035   1.0476   4.9828   1.3947   9.9559   3.7912   22.220   3.1383 -12.26452 4.921589 
1 1 1    5   33   19 o   51.876   1.4796   27.091   1.0568   27.448   1.8739   26.628   2.4238   52.302   1.7914   51.451   2.3555 0.8510818 2.959295 
1 1 1    5   33   20 o   29.088   2.0201   8.9309   0.7447   10.211   1.2411   7.0103   1.8616   31.886   1.9461   26.289   3.5407 5.596895 4.040251 
1 1 1    5   33   21 o   87.523   1.4434   77.315   1.7751   82.953   3.4345   71.283   3.6741   90.873   1.8897   84.174   2.1824 6.698021 2.886887 
1 1 1    5   33   22 o   52.304   1.3720   27.515   1.0136   29.528   2.0552   25.556   1.9999   54.199   1.8959   50.410   1.9836 3.789349 2.743967 
1 1 1    5   33   23 o   64.842   1.4943   42.366   1.3565   42.433   2.5098   42.286   2.9522   64.938   1.9325   64.747   2.2798 0.1917114 2.988636 
1 1 1    5   33   24 o   17.994   3.4243   3.3820   0.8917   2.2303   1.5575   4.9244   2.0859   14.706   4.6980   21.281   4.9833 -6.575388 6.848687 
1 1 1    5   33   25 o   13.040   3.4134   1.4626   0.8339   1.4039   1.7787   1.5145   1.5698   13.115   4.9559   12.964   4.6952 0.1504345 6.826823 
1 1 1    5   33   26 o   17.895   2.9434   3.7436   0.7918   5.5142   1.2257   0.5130   2.2364   23.261   2.6347   12.530   5.2643 10.73156 5.886798 
1 1 1    5   33   27 o   77.349   1.5096   60.908   1.6395   65.900   3.1764   55.582   3.3884   80.717   1.9676   73.980   2.2901 6.736977 3.019278 
1 1 1    5   33   28 o   18.481   3.4983   3.8658   0.9469   4.5957   1.6404   2.8692   2.2395   20.535   4.1396   16.428   5.6407 4.106491 6.996646 
1 1 1    5   33   29 o   33.978   2.3866   12.253   1.0518   13.001   1.7449   11.118   2.6481   35.646   2.4475   32.310   4.0978 3.335518 4.773126 
1 1 1    5   33   30 o   22.175   3.5231   5.6382   1.0307   6.0150   1.6681   5.0289   2.6972   23.890   3.4912   20.460   6.1206 3.429321 7.046278 
1 1 1    5   33   31 o   16.525   3.5309   3.1207   0.9100   3.6342   1.6988   2.5283   1.9599   17.826   4.6983   15.224   5.2721 2.601665 7.061764 
1 1 1    5   33   32 o   23.826   2.6627   6.1276   0.8950   5.9535   1.7080   6.3191   1.8801   23.535   3.6288   24.118   3.8977 -0.5829964 5.325415 
1 1 1    5   33   33 o   18.264   3.5543   4.0203   0.9524   4.3807   1.7818   3.6065   2.0459   19.303   4.6611   17.225   5.3672 2.077593 7.108680 
1 1 1    5   33   34 o   29.640   2.7857   9.7434   1.1616   10.482   2.2794   8.9764   2.3685   30.970   3.6801   28.311   4.1831 2.658981 5.571476 
1 1 1    5   33   35 o   19.618   4.0247   5.0473   1.2042   5.9044   2.3470   4.1441   2.4730   21.527   5.4448   17.709   5.9286 3.817455 8.049426 
1 1 1    5   33   36 o   43.283   2.1581   20.231   1.3168   22.773   2.7740   17.934   2.5068   45.897   3.0220   40.670   3.0818 5.227493 4.316274 
1 1 1    5   34    0 o  111.567   1.7558  129.320   2.3194  139.072   3.5543  111.004   6.6755  117.898   1.5074  105.236   3.1716 12.66180 3.511623 
1 1 1    5   34    1 o  209.482   2.6887  454.014   6.7331  483.625   10.353  398.933   19.258  219.773   2.3553  199.191   4.8341 20.58121 5.377386 
1 1 1    5   34    2 o   93.898   1.6178   91.769   1.8097   99.305   2.7924   77.891   5.1425   99.629   1.4014   88.166   2.9164 11.46239 3.235618 
1 1 1    5   34    3 o  178.707   2.2141  326.280   4.8937  341.585   7.6739  299.342   13.508  184.722   2.0771  172.691   3.9109 12.03122 4.428280 
1 1 1    5   34    4 o   79.651   1.5988   66.374   1.5113   72.493   2.3347   55.142   4.2854   85.122   1.3714   74.179   2.8886 10.94350 3.197596 
1 1 1    5   34    5 o  168.151   2.5182  287.029   5.5765  299.624   9.3082  268.207   13.910  172.929   2.6913  163.374   4.2571 9.554855 5.036485 
1 1 1    5   34    6 o   13.470   2.6616   1.4663   0.6319   2.8846   0.8663  -2.3562   2.3347   16.969   2.5527   9.9725   4.6713 6.996042 5.323246 
1 1 1    5   34    7 o   28.530   2.5519   8.9165   0.6994   9.6983   0.9830   6.9888   2.4238   31.130   1.5789   25.930   4.8534 5.200054 5.103725 
1 1 1    5   34    8 o  174.398   2.5377  311.955   5.3618  326.655   8.2729  284.882   15.237  180.580   2.2906  168.216   4.5290 12.36362 5.075350 
1 1 1    5   34    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   34   10 o   72.343   1.7816   55.440   1.5342   62.113   2.4023   43.647   4.2455   78.771   1.5249   65.914   3.2205 12.85663 3.563231 
1 1 1    5   34   11 o   23.293   2.8487   5.5321   0.7310   5.4620   1.0568   5.6893   2.3716   23.342   2.2637   23.244   5.2284 0.9768867E-01 5.697429 
1 1 1    5   34   12 o   62.568   1.2242   39.519   1.0708   44.052   2.0675   34.649   2.2211   66.329   1.5585   58.808   1.8884 7.521492 2.448457 
1 1 1    5   34   13 o   41.890   1.3008   17.337   0.7403   16.125   1.2472   19.108   1.8217   40.126   1.5541   43.654   2.0865 -3.528164 2.601695 
1 1 1    5   34   14 o   95.970   1.4895   92.473   1.9835   93.146   3.5758   91.635   4.4544   96.396   1.8548   95.544   2.3311 0.8520660 2.978933 
1 1 1    5   34   15 o   40.842   1.3602   16.820   0.7601   17.375   1.3394   16.091   1.7572   41.643   1.6082   40.042   2.1942 1.601685 2.720427 
1 1 1    5   34   16 o   91.391   1.3681   84.123   1.7409   87.272   3.2041   80.376   3.8123   93.303   1.7170   89.480   2.1303 3.822906 2.736125 
1 1 1    5   34   17 o  130.920   1.6505  172.171   3.0526  168.404   5.9105  176.194   6.3130  129.455   2.2829  132.386   2.3843 -2.931305 3.300953 
1 1 1    5   34   18 o   16.584   2.6512   3.0215   0.6910   4.9367   1.1858   0.3471   1.6558   22.134   2.6786   11.033   4.5762 11.10101 5.302463 
1 1 1    5   34   19 o   40.983   1.3986   16.891   0.7981   21.562   1.6988   12.752   1.5053   46.346   1.8327   35.619   2.1130 10.72742 2.797105 
1 1 1    5   34   20 o   39.132   1.6276   14.765   0.8468   12.328   1.3517   18.853   2.2671   35.030   1.9293   43.235   2.6219 -8.204853 3.255246 
1 1 1    5   34   21 o   28.451   2.1505   8.0932   0.8200   7.6370   1.3578   8.7890   2.0705   27.516   2.4674   29.387   3.5229 -1.871235 4.300974 
1 1 1    5   34   22 o   40.272   1.8594   16.391   1.0357   16.331   1.8463   16.469   2.3593   40.240   2.2940   40.304   2.9269 -0.6336975E-01 3.718776 
1 1 1    5   34   23 o   25.565   3.0063   7.2120   0.9896   9.1054   1.8033   4.9091   2.1934   29.918   3.0136   21.212   5.2028 8.706905 6.012570 
1 1 1    5   34   24 o   15.148   3.3307   2.1832   0.8238   0.8479   1.4377   3.9752   1.9292   11.238   4.4026   19.059   4.9991 -7.821205 6.661413 
1 1 1    5   34   25 o   18.232   3.3922   3.6451   0.8869   3.3147   1.7203   3.9967   1.8309   17.401   4.7930   19.063   4.8015 -1.661854 6.784330 
1 1 1    5   34   26 o   67.061   1.3857   45.674   1.3029   48.836   2.4914   42.209   2.7310   69.565   1.7907   64.558   2.1152 5.007111 2.771382 
1 1 1    5   34   27 o   18.929   3.2341   3.9235   0.8463   3.4652   1.5114   4.5066   1.9231   17.753   4.2969   20.104   4.8348 -2.351376 6.468259 
1 1 1    5   34   28 o   24.716   3.1211   6.9241   0.9524   7.8428   1.5636   5.4927   2.4361   27.603   2.8324   21.829   5.5626 5.773911 6.242187 
1 1 1    5   34   29 o   15.089   3.8138   2.3085   0.9843   1.8278   1.6220   3.0505   2.5037   13.463   4.7828   16.715   5.9418 -3.252297 7.627559 
1 1 1    5   34   30 o   46.826   1.5857   22.615   1.0327   24.213   1.9231   20.761   2.2303   48.752   1.9723   44.901   2.4836 3.851223 3.171438 
1 1 1    5   34   31 o   9.7677   3.2905  -1.6798   0.9723  -2.4607   1.4469  -0.0799   2.9645   6.7129   3.2770   12.822   5.7070 -6.109470 6.580950 
1 1 1    5   34   32 o   11.951   3.4545   0.2621   1.0615   2.1166   1.8125  -2.3593   2.5620   14.007   5.0478   9.8952   4.7173 4.112185 6.908904 
1 1 1    5   34   33 o   27.426   3.0559   8.9072   1.0547   10.512   1.8493   6.7768   2.4545   31.459   2.9393   23.393   5.3587 8.066259 6.111885 
1 1 1    5   34   34 o   17.521   3.3853   3.4192   1.0996  -0.1505   2.2303   6.8905   2.1688   10.937   4.9067   24.104   4.6655 -13.16644 6.770692 
1 1 1    5   34   35 o   22.819   3.4671   6.5065   1.1059   4.5988   2.3777   8.1654   2.0675   18.628   5.7824   27.010   3.8272 -8.381973 6.934235 
1 1 1    5   35    0 o   15.565   2.6990   2.7722   0.4774   3.4376   0.6236   0.5990   2.0367   18.533   1.6824   12.596   5.1291 5.937637 5.397992 
1 1 1    5   35    1 o  102.165   1.6556  107.684   2.0755  115.387   3.2625   94.215   5.7047  107.384   1.5191   96.947   2.9422 10.43705 3.311197 
1 1 1    5   35    2 o   47.259   1.6455   22.964   0.8286   23.796   1.1766   20.985   2.8017   48.771   1.2062   45.748   3.0621 3.022762 3.291084 
1 1 1    5   35    3 o  108.609   1.7153  117.862   2.2309  117.252   3.3515  119.077   6.6724  108.245   1.5481  108.973   3.0615 -0.7276688 3.430665 
1 1 1    5   35    4 o   91.753   1.6707   86.627   1.7749   90.903   2.6542   77.995   5.3576   95.315   1.3923   88.191   3.0375 7.124306 3.341390 
1 1 1    5   35    5 o   60.270   2.0405   36.940   1.3255   37.678   1.8831   35.187   4.4759   61.359   1.5345   59.182   3.7815 2.177292 4.080975 
1 1 1    5   35    6 o   69.735   2.1586   48.710   3.0106   48.710   3.0106  ?   ?    69.735   2.1586  ?   ?       ?      ? 
1 1 1    5   35    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   35    8 o   80.982   1.6832   67.784   1.6788   72.899   2.6511   58.955   4.5773   85.335   1.5534   76.630   2.9866 8.705048 3.366435 
1 1 1    5   35    9 o   99.513   1.8946  103.682   2.1819  111.968   3.2993   87.503   6.4420  105.753   1.5599   93.273   3.4533 12.47935 3.789269 
1 1 1    5   35   10 o   58.455   1.7896   36.034   1.1764   39.085   1.7510   29.786   3.5850   62.486   1.4011   54.424   3.2936 8.062641 3.579275 
1 1 1    5   35   11 o  109.628   2.0686  126.817   2.7484  141.604   4.3561  101.539   7.4465  118.883   1.8321  100.373   3.7094 18.51072 4.137202 
1 1 1    5   35   12 o   69.576   1.8029   49.582   1.3793   51.063   1.9876   46.224   4.5066   71.412   1.3916   67.740   3.3264 3.672203 3.605772 
1 1 1    5   35   13 o   31.578   1.5193   9.7941   0.6645   8.1439   1.1489   12.058   1.5759   28.496   2.0159   34.660   2.2734 -6.163902 3.038506 
1 1 1    5   35   14 o  101.205   1.4633  102.928   2.0889  111.965   4.1933   93.957   4.1626  105.652   1.9845   96.758   2.1510 8.894356 2.926604 
1 1 1    5   35   15 o   57.921   1.3127   33.885   1.0236   34.999   1.7541   32.324   2.4576   59.104   1.4839   56.738   2.1657 2.365501 2.625354 
1 1 1    5   35   16 o  117.408   1.6170  138.399   2.6366  137.324   4.7401  139.745   5.9412  116.957   2.0264  117.858   2.5205 -0.9009171 3.234089 
1 1 1    5   35   17 o   27.862   1.7079   7.8395   0.6692   8.4296   1.3025   7.2161   1.3763   28.955   2.2492   26.768   2.5707 2.187140 3.415773 
1 1 1    5   35   18 o   40.522   1.6011   17.147   0.8679   21.344   1.6189   12.297   1.8708   46.119   1.7552   34.925   2.6784 11.19420 3.202279 
1 1 1    5   35   19 o   61.535   1.3759   38.126   1.1844   39.057   2.2026   37.042   2.5620   62.375   1.7656   60.694   2.1106 1.680721 2.751748 
1 1 1    5   35   20 o   15.049   2.9120   2.3927   0.6361   2.4515   1.1919   2.3255   1.3640   15.206   3.9006   14.892   4.3247 0.3137455 5.823931 
1 1 1    5   35   21 o   35.272   1.6321   12.616   0.8075   13.990   1.5790   11.179   1.6527   37.271   2.1183   33.273   2.4836 3.997967 3.264270 
1 1 1    5   35   22 o   15.885   3.5342   2.6114   0.8928   2.9983   1.5821   2.1105   2.0490   16.717   4.5929   15.053   5.3728 1.663352 7.068344 
1 1 1    5   35   23 o   53.358   1.5665   28.773   1.1807   30.914   2.4084   26.714   2.3163   55.314   2.1771   51.402   2.2531 3.912865 3.133075 
1 1 1    5   35   24 o   12.538   3.7201   0.5977   0.9048   0.1198   1.2964   1.7019   2.9952   9.3870   3.9790   15.690   6.2868 -6.302670 7.440193 
1 1 1    5   35   25 o   13.704   3.7144   1.5237   0.9738   1.3885   1.6435   1.7203   2.3900   12.754   4.7765   14.654   5.6896 -1.899564 7.428768 
1 1 1    5   35   26 o   40.402   1.9939   16.556   1.0635   15.904   1.7357   17.587   2.7464   39.581   2.1926   41.224   3.3311 -1.642345 3.987890 
1 1 1    5   35   27 o   17.000   3.5671   3.1956   0.9255   2.5344   1.7633   3.9260   1.9476   15.345   5.0062   18.656   5.0828 -3.311013 7.134236 
1 1 1    5   35   28 o   11.706   3.7232  -0.3234   1.1486  -0.2396   1.7664  -0.4792   3.2840   10.128   4.4681   13.285   5.9570 -3.156469 7.446471 
1 1 1    5   35   29 o   23.716   3.1893   6.1685   1.0120   5.7201   1.7326   6.7983   2.4330   23.178   3.7376   24.254   5.1690 -1.076042 6.378697 
1 1 1    5   35   30 o   28.158   2.4784   8.3965   0.9809   8.4081   1.8493   8.3835   2.0890   28.280   3.2697   28.035   3.7256 0.2447033 4.956873 
1 1 1    5   35   31 f   14.482   3.4366   2.2398   0.8445   1.2503   1.5114   3.4929   1.9139   11.824   4.5389   17.141   5.1614 -5.317016 6.873249 
1 1 1    5   35   32 o   18.353   3.4807   3.6395   1.2469   6.4819   1.8186  -2.5590   3.9659   24.370   3.7313   12.336   5.8770 12.03399 6.961456 
1 1 1    5   35   33 o   33.108   2.7358   11.629   1.1378   10.414   1.7418   13.916   3.2809   31.459   2.7684   34.758   4.7197 -3.298418 5.471683 
1 1 1    5   35   34 f   14.994   4.1267   2.5819   1.2438   2.0122   2.2487   3.2870   2.7832   13.839   5.4807   16.150   6.1709 -2.310827 8.253388 
1 1 1    5   35   35 o   16.575   4.1045   3.6765   1.1921   3.8953   2.1934   3.4161   2.6112   17.112   5.5834   16.038   6.0178 1.074442 8.209065 
1 1 1    5   36    0 o   72.821   1.8865   52.800   1.6911   51.975   2.5866   54.359   4.8845   72.053   1.7949   73.588   3.3188 -1.534393 3.773097 
1 1 1    5   36    1 o  157.510   3.1079  248.939   9.7905  248.939   9.7905  ?   ?   157.510   3.1079  ?   ?       ?      ? 
1 1 1    5   36    2 o   34.057   1.7634   11.612   1.2012   11.612   1.2012  ?   ?    34.057   1.7634  ?   ?       ?      ? 
1 1 1    5   36    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   36    4 o   74.538   2.1740   55.668   3.2410   55.668   3.2410  ?   ?    74.538   2.1740  ?   ?       ?      ? 
1 1 1    5   36    5 o   16.818   3.0438   2.6966   0.6057   2.3071   0.8540   3.6465   2.0828   14.901   2.9709   18.735   5.3134 -3.833979 6.087529 
1 1 1    5   36    6 o   56.439   1.6716   34.015   1.0598   37.721   1.5913   26.625   3.1734   61.393   1.2960   51.485   3.0819 9.908611 3.343272 
1 1 1    5   36    7 f   28.287   2.2354   7.5623   0.7029   6.8628   0.9830   9.3174   2.4668   26.174   1.8779   30.400   4.0572 -4.226297 4.470720 
1 1 1    5   36    8 o   62.387   1.8183   42.972   1.3185   52.067   2.1135   27.888   3.5051   72.117   1.4653   52.656   3.3283 19.46080 3.636616 
1 1 1    5   36    9 o   43.657   1.9227   21.067   0.8843   24.005   1.2995   14.810   2.7679   48.970   1.3268   38.343   3.6094 10.62710 3.845488 
1 1 1    5   36   10 o   60.212   1.7077   36.721   1.2027   37.343   1.7910   35.448   3.6618   61.067   1.4664   59.357   3.0846 1.709728 3.415383 
1 1 1    5   36   11 o   61.511   1.8287   38.954   1.2505   40.461   1.8186   35.635   4.0028   63.563   1.4306   59.458   3.3661 4.105080 3.657447 
1 1 1    5   36   12 o   82.586   1.8295   72.652   1.7717   81.402   2.7464   56.749   4.9920   90.146   1.5233   75.026   3.3268 15.11954 3.658991 
1 1 1    5   36   13 f   41.047   2.1909   17.056   0.9166   17.148   1.2626   16.813   3.3454   41.371   1.5260   40.724   4.1074 0.6469803 4.381742 
1 1 1    5   36   14 f   71.020   1.2650   51.066   1.2435   55.195   2.2917   46.169   2.7187   74.214   1.5440   67.826   2.0042 6.387917 2.529953 
1 1 1    5   36   15 o   46.784   1.2850   21.867   0.8250   21.323   1.4346   22.604   1.9415   46.122   1.5552   47.446   2.0460 -1.324394 2.569996 
1 1 1    5   36   16 f   28.198   1.7075   7.9681   0.6775   9.2283   1.4500   6.8628   1.2718   30.283   2.3940   26.112   2.4353 4.170815 3.414965 
1 1 1    5   36   17 o   32.744   1.8416   11.049   0.8141   12.448   1.4561   9.2744   1.8463   35.195   2.0686   30.293   3.0473 4.901909 3.683117 
1 1 1    5   36   18 o   24.304   2.0142   5.9603   0.6830   5.8952   1.2442   6.0395   1.5145   24.180   2.5727   24.429   3.0998 -0.2488956 4.028391 
1 1 1    5   36   19 o   13.512   3.4450   1.5790   0.8494   1.9507   1.5391   1.1213   1.8954   14.068   4.6770   12.956   5.0593 1.111900 6.889968 
1 1 1    5   36   20 o   37.767   1.6640   13.626   0.8406   10.402   1.3425   19.028   2.2487   32.142   2.0883   43.393   2.5911 -11.25079 3.327924 
1 1 1    5   36   21 o   46.317   1.5131   21.137   0.9207   19.449   1.4746   23.943   2.4515   43.987   1.6761   48.647   2.5196 -4.660362 3.026217 
1 1 1    5   36   22 o   32.808   1.8943   10.918   0.8777   11.809   1.8125   10.082   1.7019   34.108   2.6570   31.508   2.7007 2.599546 3.788563 
1 1 1    5   36   23 o   44.832   1.6428   20.268   1.0309   25.098   2.2303   16.116   1.9169   49.797   2.2394   39.867   2.4042 9.930386 3.285537 
1 1 1    5   36   24 o   20.050   3.0028   4.3042   0.8505   2.6204   1.5882   6.2454   1.8309   15.585   4.7036   24.516   3.7342 -8.930231 6.005690 
1 1 1    5   36   25 o   41.430   1.7823   17.552   1.0341   18.248   1.9446   16.761   2.2088   42.378   2.2943   40.482   2.7281 1.895531 3.564579 
1 1 1    5   36   26 o   42.200   1.9787   18.211   1.1295   17.851   1.9200   18.724   2.7433   41.877   2.2924   42.522   3.2257 -0.6453972 3.957337 
1 1 1    5   36   27 o   23.078   3.1474   5.8234   1.0053   6.8782   2.0920   4.8476   1.9354   25.399   4.1183   20.758   4.7606 4.641529 6.294781 
1 1 1    5   36   28 o   28.845   2.9477   9.2485   1.0361   9.9195   1.6835   8.1746   2.6941   30.995   2.7157   26.696   5.2326 4.298874 5.895328 
1 1 1    5   36   29 o   29.744   3.0347   9.8396   1.0868   10.257   1.7295   9.1330   2.9245   31.468   2.7481   28.020   5.4117 3.447569 6.069478 
1 1 1    5   36   30 o   12.467   3.3554   1.3016   0.8348   0.4516   1.5237   2.3316   1.8463   10.367   4.3500   14.567   5.1099 -4.199836 6.710761 
1 1 1    5   36   31 o   10.405   3.4661  -0.9402   1.0115  -0.1966   1.3732  -3.0198   3.8400   8.8488   3.9169   11.961   5.7195 -3.112319 6.932142 
1 1 1    5   36   32 o   13.224   4.0050   1.1350   1.1927   1.3609   1.7357   0.6390   3.8123   12.236   4.8248   14.212   6.3939 -1.975687 8.010049 
1 1 1    5   36   33 o   17.355   3.8407   3.7784   1.0271   3.2655   1.8063   4.4544   2.3808   16.269   5.0379   18.440   5.7986 -2.171015 7.681426 
1 1 1    5   36   34 o   28.509   3.4452   9.7959   1.3437   10.024   2.5344   9.5386   2.8600   29.483   4.2980   27.534   5.3857 1.949015 6.890462 
1 1 1    5   37    0 o  125.150   1.9951  159.964   3.0123  165.999   4.6172  148.639   8.6661  128.744   1.7932  121.557   3.5646 7.186935 3.990255 
1 1 1    5   37    1 o   71.519   1.5213   51.555   1.2782   52.113   1.9046   50.415   3.8861   72.160   1.3197   70.878   2.7414 1.282364 3.042529 
1 1 1    5   37    2 o   44.451   1.8533   21.147   0.8264   22.788   1.1581   17.059   2.8846   47.720   1.2135   41.181   3.5023 6.538822 3.706601 
1 1 1    5   37    3 o  158.805   2.2647  254.700   4.2540  257.132   6.3683  249.806   12.813  160.198   1.9876  157.413   4.0700 2.784988 4.529373 
1 1 1    5   37    4 o   38.103   1.6612   15.041   0.7168   15.876   1.0598   13.296   2.2149   39.827   1.3306   36.378   3.0443 3.448872 3.322357 
1 1 1    5   37    5 o  102.424   1.7856  108.848   2.2107  117.095   3.4406   94.025   6.1839  108.139   1.5908   96.709   3.1972 11.43039 3.571104 
1 1 1    5   37    6 o   40.661   1.7144   16.122   0.7495   15.495   1.0445   17.716   2.6542   39.345   1.3273   41.976   3.1616 -2.631260 3.428888 
1 1 1    5   37    7 o   28.752   3.1920   10.268   0.7690   11.950   1.0445   5.5726   2.9153   34.546   1.5117   22.958   6.2024 11.58741 6.384003 
1 1 1    5   37    8 o   94.250   1.7980   91.616   2.0283   96.811   3.1119   81.893   5.8245   98.312   1.5827   90.188   3.2291 8.124046 3.596097 
1 1 1    5   37    9 o   62.548   1.7819   41.415   1.2442   45.035   1.8463   33.933   3.8154   67.064   1.3765   58.032   3.2873 9.031704 3.563895 
1 1 1    5   37   10 o   19.522   3.1975   4.0346   0.7097   4.3008   0.9953   3.3731   2.4730   20.695   2.4048   18.350   5.9256 2.345112 6.394982 
1 1 1    5   37   11 o   53.221   1.7612   30.076   1.0602   32.993   1.5913   24.253   3.1764   57.396   1.3862   49.046   3.2383 8.350666 3.522488 
1 1 1    5   37   12 o   26.472   3.1558   8.3243   0.8094   9.6983   1.1520   5.0780   2.7218   31.096   1.8523   21.848   6.0337 9.248384 6.311604 
1 1 1    5   37   13 o   34.108   2.7365   12.217   0.9328   12.727   1.2902   10.887   3.3669   35.621   1.8111   32.595   5.1647 3.026093 5.473073 
1 1 1    5   37   14 o   19.160   3.0608   4.2501   0.9079   6.7922   1.3179  -1.3793   2.9184   25.977   2.5366   12.343   5.5713 13.63419 6.121634 
1 1 1    5   37   15 o   13.004   2.9209   1.6580   0.6139   2.0644   1.0353   1.0660   1.5084   14.005   3.6568   12.004   4.5556 2.001430 5.841722 
1 1 1    5   37   16 o   63.398   1.4105   40.588   1.2504   43.183   2.3593   37.663   2.6604   65.592   1.7985   61.204   2.1733 4.387943 2.820965 
1 1 1    5   37   17 o   58.863   1.4851   35.365   1.2097   41.168   2.3194   29.040   2.5283   64.027   1.8112   53.698   2.3542 10.32979 2.970283 
1 1 1    5   37   18 o   30.517   2.1333   9.7038   0.8678   11.071   1.5329   7.9196   1.9999   33.147   2.3123   27.887   3.5857 5.260653 4.266599 
1 1 1    5   37   19 o   22.170   2.8888   5.7520   0.8266   8.3220   1.4715   2.4576   1.8862   28.699   2.5636   15.640   5.1777 13.05902 5.777602 
1 1 1    5   37   20 o   61.709   1.2720   37.993   1.0902   35.531   1.9292   41.192   2.5068   59.463   1.6222   63.955   1.9598 -4.491631 2.544051 
1 1 1    5   37   21 o   56.750   1.5405   32.123   1.1765   30.345   1.9599   34.793   2.9430   54.902   1.7849   58.598   2.5112 -3.695248 3.080904 
1 1 1    5   37   22 o   27.233   2.7207   8.1097   0.9382   9.7536   1.6681   5.9965   2.1443   30.964   2.6936   23.503   4.7279 7.461502 5.441390 
1 1 1    5   37   23 o   10.099   3.2208  -1.3162   1.0149   0.2765   1.6097  -4.0335   2.7464   10.587   4.4581   9.6111   4.6498 0.9761667 6.441679 
1 1 1    5   37   24 o   19.042   3.3664   3.9319   0.8647   3.6188   1.4223   4.4175   2.2057   18.262   4.0037   19.822   5.4129 -1.559898 6.732704 
1 1 1    5   37   25 o   36.117   2.1278   13.418   1.0833   12.967   2.0521   13.922   2.2948   35.517   2.8889   36.718   3.1249 -1.200481 4.255651 
1 1 1    5   37   26 o   20.410   3.4166   4.6069   0.9407   4.1472   1.5913   5.2715   2.3009   19.390   4.2209   21.429   5.3737 -2.038597 6.833174 
1 1 1    5   37   27 o   29.725   2.3545   9.3071   0.9641   9.6922   1.7357   8.8258   2.1688   30.607   2.8355   28.843   3.7597 1.763594 4.709054 
1 1 1    5   37   28 o   12.569   3.6159   1.0943   0.9459   1.0506   1.5114   1.1674   2.5283   11.535   4.5151   13.603   5.6491 -2.068677 7.231740 
1 1 1    5   37   29 o   13.563   3.6656   1.7198   0.9782   1.3670   1.8616   2.1105   2.0613   12.735   5.0046   14.391   5.3572 -1.655982 7.331192 
1 1 1    5   37   30 o   43.413   1.9855   19.118   1.1195   17.133   1.7633   22.570   3.0659   40.825   2.1596   46.002   3.3323 -5.176846 3.970951 
1 1 1    5   37   31 o   18.396   3.8753   4.1829   1.0519   3.8277   1.7787   4.6971   2.5743   17.805   4.8602   18.987   6.0373 -1.182413 7.750527 
1 1 1    5   37   32 o   14.734   4.0587   2.2718   1.1697   1.4531   1.9661   3.4744   2.8877   12.740   5.0983   16.729   6.3166 -3.988635 8.117416 
1 1 1    5   37   33 o   31.627   2.4664   10.890   1.0927   9.8550   1.9814   12.162   2.4361   30.120   3.2893   33.134   3.6761 -3.014086 4.932886 
1 1 1    5   38    0 f   87.375   1.8001   79.944   1.8688   87.140   2.8877   66.745   5.2961   93.288   1.5477   81.463   3.2506 11.82497 3.600287 
1 1 1    5   38    1 o   93.585   1.6873   89.576   1.9171   93.469   2.9583   82.409   5.4467   96.617   1.5310   90.554   3.0074 6.062706 3.374660 
1 1 1    5   38    2 o   41.024   1.8500   17.892   0.7683   19.151   1.0783   14.773   2.6726   43.743   1.2325   38.305   3.4886 5.438046 3.699953 
1 1 1    5   38    3 o   30.987   2.1892   10.116   0.6577   10.629   0.9001   8.7245   2.4422   32.584   1.3812   29.390   4.1549 3.194603 4.378490 
1 1 1    5   38    4 o   42.768   2.0021   20.118   0.8170   22.078   1.1305   15.010   2.9460   46.967   1.2035   38.570   3.8191 8.396809 4.004230 
1 1 1    5   38    5 o   22.471   2.9855   5.4111   0.6312   5.6340   0.8479   4.7616   2.4699   23.711   1.7879   21.230   5.6971 2.481560 5.971016 
1 1 1    5   38    6 o   51.715   1.6132   27.908   0.9996   30.290   1.5514   23.593   2.8109   54.998   1.4104   48.432   2.9019 6.566849 3.226486 
1 1 1    5   38    7 o   90.826   1.7348   86.996   1.9318   97.825   3.0996   69.083   5.1272   98.820   1.5683   82.833   3.0949 15.98629 3.469567 
1 1 1    5   38    8 o   46.391   1.7138   22.867   0.8742   24.908   1.2872   18.546   2.7249   49.877   1.2903   42.906   3.1754 6.971493 3.427570 
1 1 1    5   38    9 o   68.171   1.6382   46.828   1.3376   47.155   2.0183   46.184   3.9659   68.611   1.4708   67.731   2.9277 0.8805389 3.276429 
1 1 1    5   38   10 o   16.536   3.3965   2.6844   0.7084   2.7648   0.9738   2.4699   2.5989   16.297   3.0995   16.775   6.0446 -0.4775829 6.792921 
1 1 1    5   38   11 o   77.964   1.7994   61.618   1.6122   62.460   2.3716   59.830   5.0350   78.951   1.5019   76.977   3.2705 1.973625 3.598847 
1 1 1    5   38   12 o   21.021   3.4913   4.9304   0.8410   5.6340   1.1643   3.0996   3.0290   23.666   2.4598   18.376   6.5351 5.290600 6.982694 
1 1 1    5   38   13 o   25.551   3.4056   7.6454   0.8608   8.6968   1.2012   4.9859   3.0382   29.425   2.0411   21.677   6.4982 7.747240 6.811244 
1 1 1    5   38   14 o   57.066   2.0911   33.883   1.3048   35.420   1.8862   30.434   4.2332   59.430   1.5869   54.702   3.8693 4.727333 4.182107 
1 1 1    5   38   15 o   56.708   2.0909   31.854   1.3338   30.849   1.9108   34.176   4.4175   55.446   1.7231   57.970   3.8102 -2.524334 4.181705 
1 1 1    5   38   16 o   22.800   2.8340   5.8387   0.8242   7.8582   1.4868   3.3270   1.8493   27.901   2.6645   17.698   5.0027 10.20324 5.668028 
1 1 1    5   38   17 o   24.699   2.2785   6.0620   0.7807   4.8753   1.3578   7.6677   1.8371   21.928   3.0961   27.469   3.3439 -5.540787 4.557076 
1 1 1    5   38   18 o   68.325   1.4924   47.228   1.4274   49.935   2.6972   44.185   3.0321   70.458   1.9141   66.193   2.2903 4.264839 2.984836 
1 1 1    5   38   19 o   33.808   1.9942   11.878   0.8486   12.681   1.3640   10.555   2.2456   35.489   1.9217   32.127   3.4949 3.362396 3.988410 
1 1 1    5   38   20 o   41.219   1.8595   16.933   1.0636   14.475   1.8524   20.248   2.4975   37.807   2.4498   44.630   2.7981 -6.822243 3.718965 
1 1 1    5   38   21 f   47.072   1.6150   22.445   1.0655   22.610   1.9845   22.254   2.3009   47.304   2.0976   46.840   2.4562 0.4639893 3.230000 
1 1 1    5   38   22 o   34.065   2.0799   11.368   0.9542   9.0163   1.5452   15.163   2.4945   29.750   2.5970   38.381   3.2496 -8.631350 4.159875 
1 1 1    5   38   23 o   17.078   3.6758   3.1653   1.0033   4.0673   1.8739   2.1258   2.1596   19.149   4.8782   15.007   5.5000 4.141673 7.351640 
1 1 1    5   38   24 o   11.367   3.4902  -0.0557   1.0331   0.5192   1.7603  -0.8724   2.5006   11.330   4.7099   11.405   5.1520 -0.7456779E-01 6.980433 
1 1 1    5   38   25 o   60.393   1.6646   37.584   1.3971   41.764   2.6450   32.904   2.9614   64.127   2.0623   56.658   2.6134 7.469536 3.329113 
1 1 1    5   38   26 o   26.313   2.1428   7.1473   0.7749   6.8598   1.3486   7.5356   1.8217   25.822   2.6114   26.805   3.3981 -0.9830017 4.285614 
1 1 1    5   38   27 o   11.082   3.5433  -0.4043   1.0453   0.1444   1.5360  -1.5729   3.2717   9.9678   4.2814   12.195   5.6472 -2.227547 7.086658 
1 1 1    5   38   28 o   27.924   2.7534   8.3520   1.0650   8.1777   1.9016   8.5739   2.4207   27.815   3.4183   28.034   4.3175 -0.2193832 5.506862 
1 1 1    5   38   29 o   33.151   2.4400   11.987   1.0824   13.345   1.9139   10.221   2.4914   35.788   2.6738   30.514   4.0824 5.274286 4.880072 
1 1 1    5   38   30 o   11.081   3.5781  -0.1237   0.9817   0.1014   1.3609  -0.7066   3.5236   9.2513   4.0027   12.911   5.9321 -3.660038 7.156183 
1 1 1    5   38   31 o   9.7592   3.3655  -1.7876   1.0192  -2.1750   1.4408  -0.8509   3.4836   6.8538   3.3289   12.665   5.8502 -5.810745 6.730992 
1 1 1    5   38   32 o   23.128   3.2558   6.2750   1.0066   5.4712   1.7541   7.3574   2.3624   21.689   4.1935   24.568   4.9815 -2.878967 6.511589 
1 1 1    5   38   33 o   17.110   3.6792   3.6935   0.9620   2.9338   1.7326   4.6418   2.1627   15.360   4.9599   18.859   5.4356 -3.498714 7.358438 
1 1 1    5   39    0 o   85.518   1.6614   74.600   1.7002   77.095   2.5866   69.814   4.9613   87.737   1.4741   83.298   2.9780 4.438965 3.322866 
1 1 1    5   39    1 o   43.765   1.8943   19.838   0.8659   20.622   1.2196   17.919   2.9860   45.383   1.3437   42.146   3.5424 3.236916 3.788671 
1 1 1    5   39    2 o   44.574   1.7829   20.702   0.8741   21.876   1.2718   18.122   2.7955   46.741   1.3605   42.407   3.2960 4.333652 3.565778 
1 1 1    5   39    3 o   47.678   1.8799   23.606   1.1469   26.100   1.8985   19.802   2.8969   51.025   1.8604   44.331   3.2673 6.693905 3.759855 
1 1 1    5   39    4 o   56.611   1.7249   34.218   1.0570   37.386   1.5452   27.359   3.3454   61.109   1.2643   52.112   3.2098 8.996639 3.449828 
1 1 1    5   39    5 o   12.885   3.2361   1.2728   0.6534   1.7357   0.8786  -0.0707   2.5498   12.884   3.3709   12.887   5.5250 -0.2359390E-02 6.472154 
1 1 1    5   39    6 o   29.232   3.1029   9.1706   0.7881   9.4986   1.0445   8.1623   3.2102   30.786   1.6964   27.678   5.9694 3.107796 6.205777 
1 1 1    5   39    7 o   24.324   3.2199   7.4243   0.7609   8.9764   1.0598   3.4744   2.6972   29.922   1.7710   18.725   6.1915 11.19711 6.439853 
1 1 1    5   39    8 o   52.407   1.8069   27.206   1.0116   26.647   1.4131   28.616   3.5604   51.578   1.3699   53.236   3.3440 -1.657387 3.613752 
1 1 1    5   39    9 o   79.715   1.8591   67.544   1.7788   76.090   2.8109   52.814   4.8445   87.127   1.6131   72.304   3.3501 14.82230 3.718243 
1 1 1    5   39   10 f   44.148   1.8494   17.997   0.9082   15.655   1.2595   24.051   3.2563   39.518   1.5936   48.779   3.3378 -9.261482 3.698728 
1 1 1    5   39   11 o   24.952   2.8073   5.7683   0.7505   4.8200   1.0322   8.2944   2.7494   21.891   2.3576   28.013   5.0957 -6.122334 5.614691 
1 1 1    5   39   12 o   29.022   3.1892   9.4667   0.9079   10.402   1.2872   7.2284   3.0812   32.179   2.0000   25.865   6.0567 6.314457 6.378395 
1 1 1    5   39   13 o   43.114   2.2013   18.368   1.0491   17.732   1.4868   19.894   3.5635   42.034   1.7686   44.194   4.0317 -2.160069 4.402574 
1 1 1    5   39   14 o   71.055   1.8292   51.279   1.4420   51.868   2.0767   49.941   4.7186   71.927   1.4436   70.184   3.3616 1.743477 3.658459 
1 1 1    5   39   15 o   13.450   3.7498   1.1310   0.9061   1.3824   1.2841   0.5284   3.0781   12.235   4.2644   14.664   6.1692 -2.428897 7.499649 
1 1 1    5   39   16 o   35.307   3.5168   15.488   1.0817   18.195   1.5145   8.7214   3.7847   42.557   1.7794   28.058   6.8047 14.49851 7.033523 
1 1 1    5   39   17 o   47.599   1.4951   22.957   0.9961   24.806   1.9016   20.923   2.0920   49.655   1.9148   45.543   2.2968 4.112057 2.990236 
1 1 1    5   39   18 o   35.788   2.0094   13.391   0.9354   14.878   1.5821   11.240   2.2886   38.419   2.0590   33.157   3.4512 5.261360 4.018719 
1 1 1    5   39   19 o   9.3866   3.1545  -2.4685   1.0949  -1.5176   1.8063  -3.9322   2.7802   8.9353   4.1600   9.8380   4.7431 -0.9027491 6.308931 
1 1 1    5   39   20 o   43.654   1.8296   19.452   1.1216   21.446   2.1995   17.378   2.2886   45.997   2.3910   41.311   2.7700 4.685852 3.659173 
1 1 1    5   39   21 o   55.952   1.7133   31.341   1.3217   28.247   2.2794   35.611   3.1457   52.807   2.1582   59.096   2.6615 -6.288654 3.426627 
1 1 1    5   39   22 o   17.443   3.3794   3.2890   0.8469   2.6296   1.4930   4.1533   1.9569   15.564   4.5262   19.322   5.0194 -3.758655 6.758770 
1 1 1    5   39   23 o   27.414   2.4964   7.8570   0.9606   8.7706   1.8985   6.9212   1.9446   29.114   3.2605   25.715   3.7811 3.399349 4.992719 
1 1 1    5   39   24 o   36.286   2.2604   13.956   1.1153   16.334   2.0705   11.179   2.4177   39.934   2.5924   32.638   3.7038 7.296452 4.520894 
1 1 1    5   39   25 o   28.970   2.1409   8.7117   0.8768   8.7429   1.7818   8.6815   1.7265   29.006   3.0714   28.935   2.9834 0.7130051E-01 4.281792 
1 1 1    5   39   26 o   27.437   2.4739   8.1474   0.9074   9.2897   1.6189   6.6908   2.0644   29.978   2.7002   24.896   4.1460 5.081915 4.947824 
1 1 1    5   39   27 o   12.701   3.5946   0.5656   1.0580   2.0613   1.5514  -2.6419   3.3270   13.868   4.6957   11.535   5.4439 2.333682 7.189254 
1 1 1    5   39   28 o   27.370   2.8141   7.8625   1.0386   6.3990   1.6927   10.187   2.6880   24.477   3.4576   30.264   4.4410 -5.786283 5.628290 
1 1 1    5   39   29 o   16.674   3.5500   3.3063   0.9066   2.9891   1.7756   3.6372   1.8524   15.913   5.0084   17.435   5.0324 -1.522065 7.099949 
1 1 1    5   39   30 o   14.628   3.8432   2.3894   1.0623   2.6665   1.8555   2.0183   2.4852   15.011   5.1354   14.246   5.7191 0.7647142 7.686336 
1 1 1    5   39   31 o   17.591   4.1247   3.8621   1.1149   3.0996   1.7603   5.1794   3.0413   15.908   4.9827   19.274   6.5746 -3.366135 8.249443 
1 1 1    5   39   32 o   12.353   3.9723   0.1771   1.3845   0.2304   2.1443   0.0799   3.9076   11.121   4.9122   13.586   6.2440 -2.464664 7.944634 
1 1 1    5   40    0 o   14.250   3.2235   1.7310   0.4828   1.7572   0.5898   1.6128   2.6604   13.028   2.3496   15.472   6.0037 -2.444139 6.447089 
1 1 1    5   40    1 o   66.147   1.6865   43.677   1.2486   43.248   1.7940   44.661   4.1073   65.715   1.3650   66.579   3.0845 -0.8648376 3.373027 
1 1 1    5   40    2 o   30.053   2.9683   10.827   0.7190   12.193   0.9615   6.7768   2.8508   34.892   1.3779   25.215   5.7745 9.676586 5.936594 
1 1 1    5   40    3 f   16.489   3.6322   1.9949   0.5700   1.3548   0.6973   4.8599   3.1212   11.393   3.0135   21.584   6.6099 -10.19027 7.264424 
1 1 1    5   40    4 o   24.358   3.1431   7.5426   0.6988   9.0194   0.9554   3.5205   2.6020   30.000   1.5923   18.717   6.0813 11.28330 6.286271 
1 1 1    5   40    5 o   29.409   2.3391   9.3669   0.6754   10.125   0.9400   7.4312   2.3992   31.790   1.4785   27.028   4.4384 4.761726 4.678170 
1 1 1    5   40    6 o   51.468   1.7980   27.621   1.0408   29.288   1.5360   24.115   3.2287   54.070   1.4204   48.867   3.3035 5.202614 3.595948 
1 1 1    5   40    7 o   38.565   2.1408   14.959   0.7630   14.921   1.0076   15.080   3.1427   38.596   1.3053   38.534   4.0778 0.6264496E-01 4.281615 
1 1 1    5   40    8 o   38.543   2.2546   15.682   0.9114   16.620   1.2964   13.461   3.0689   40.716   1.5920   36.371   4.2189 4.345070 4.509297 
1 1 1    5   40    9 o   61.815   1.8898   38.570   1.3427   38.695   1.9692   38.302   4.2209   62.123   1.5849   61.507   3.4313 0.6161957 3.779624 
1 1 1    5   40   10 o   11.345   3.4060   0.1777   0.8246  -0.2181   1.2411   0.9615   2.4576   8.7016   3.7941   13.989   5.6575 -5.286925 6.811952 
1 1 1    5   40   11 o   42.698   2.2729   19.047   0.9561   19.741   1.3117   17.182   3.5267   44.375   1.4780   41.020   4.2987 3.355179 4.545704 
1 1 1    5   40   12 o   25.950   3.3110   6.8334   0.8664   6.5802   1.1858   7.5203   3.2164   25.571   2.3187   26.330   6.2027 -0.7593098 6.621924 
1 1 1    5   40   13 o   84.591   2.0492   73.815   1.9070   76.103   2.7525   68.656   6.2085   87.094   1.5802   82.089   3.7816 5.004890 4.098468 
1 1 1    5   40   14 o   25.398   3.5549   8.0174   0.8331   9.2713   1.1121   4.2731   3.3208   30.376   1.8305   20.420   6.8701 9.956379 7.109806 
1 1 1    5   40   15 o   35.473   2.8246   13.063   1.0324   13.289   1.4377   12.485   3.6618   36.346   1.9778   34.600   5.2916 1.745895 5.649141 
1 1 1    5   40   16 o   17.557   4.2666   2.7304   1.0426   3.1212   1.3548   1.4254   4.5251   17.096   4.0244   18.017   7.5245 -0.9212494 8.533126 
1 1 1    5   40   17 o   25.457   3.7713   7.4826   0.9131   8.0916   1.2134   5.6310   3.6895   28.321   2.1423   22.592   7.2320 5.729074 7.542662 
1 1 1    5   40   18 o   29.396   2.3525   8.9466   0.9544   9.7536   1.7572   7.9872   2.0890   30.958   2.8380   27.834   3.7526 3.123888 4.704910 
1 1 1    5   40   19 o   22.007   3.3115   5.2105   0.9868   4.5558   1.7603   6.0457   2.2456   20.500   4.4193   23.513   4.9328 -3.012966 6.622899 
1 1 1    5   40   20 o   34.996   1.9687   12.340   0.9614   10.558   1.7080   14.635   2.1995   32.179   2.6539   37.812   2.9085 -5.633034 3.937351 
1 1 1    5   40   21 o   22.262   3.1661   5.3744   0.9765   6.1686   1.9169   4.5496   1.9907   24.290   3.9460   20.235   4.9523 4.054745 6.332131 
1 1 1    5   40   22 o   15.130   3.7018   2.3314   0.9631   2.6081   1.6988   1.9692   2.2241   15.524   4.9011   14.737   5.5491 0.7872620 7.403610 
1 1 1    5   40   23 o   13.094   3.4077   0.4027   1.0301   2.6880   1.4776  -4.8568   3.4007   15.618   4.4902   10.569   5.1272 5.049779 6.815460 
1 1 1    5   40   24 o   39.907   1.8461   16.199   1.0214   14.905   1.7940   17.910   2.3716   38.179   2.3495   41.635   2.8481 -3.455933 3.692155 
1 1 1    5   40   25 o   36.302   1.8714   12.982   0.8851   11.019   1.3824   16.475   2.4607   32.868   2.1030   39.737   3.0962 -6.868706 3.742862 
1 1 1    5   40   26 o   41.833   1.8444   18.053   1.0888   16.300   2.1135   19.916   2.2456   39.713   2.6610   43.953   2.5546 -4.240166 3.688715 
1 1 1    5   40   27 f   22.898   3.6866   6.3861   1.1940   7.9534   2.0982   4.3162   2.7709   27.106   3.8704   18.691   6.2756 8.415064 7.373123 
1 1 1    5   40   28 o   18.040   3.6555   3.4043   1.0227   1.0015   1.6404   7.3820   2.7156   11.548   4.6420   24.531   5.6482 -12.98361 7.311000 
1 1 1    5   40   29 o   26.496   2.6323   7.7280   0.9826   7.9503   1.8985   7.4895   2.0367   27.023   3.5127   25.969   3.9214 1.054047 5.264668 
1 1 1    5   40   30 o   13.760   3.9756   1.7151   1.1962   1.2657   2.0859   2.3194   2.8047   12.586   5.1687   14.933   6.0421 -2.347009 7.951266 
1 1 1    5   40   31 o   12.467   3.4982   0.8503   1.0289  -1.2104   1.9753   3.0904   2.1473   9.2072   4.3099   15.727   5.5114 -6.519591 6.996484 
1 1 1    5   41    0 f   10.420   3.2662  -0.2970   0.8188  -0.1905   1.2227  -0.5130   2.4791   8.6923   3.7778   12.149   5.3292 -3.456376 6.532356 
1 1 1    5   41    1 o   45.495   1.9215   22.075   0.8531   23.498   1.1766   18.324   3.1027   48.442   1.2144   42.549   3.6461 5.893101 3.843016 
1 1 1    5   41    2 o   44.946   1.8947   20.706   0.9044   21.218   1.2780   19.467   3.0935   46.022   1.3884   43.870   3.5258 2.152576 3.789310 
1 1 1    5   41    3 o   49.005   1.8026   25.424   0.8950   27.012   1.2534   21.458   3.1304   51.937   1.2066   46.072   3.3972 5.865055 3.605144 
1 1 1    5   41    4 o   23.615   3.0548   5.1420   0.6013   4.6418   0.7557   7.0902   2.9430   21.513   1.7564   25.718   5.8517 -4.205156 6.109601 
1 1 1    5   41    5 o   17.520   3.5857   2.4067   0.6452   1.5268   0.8202   5.6494   3.0228   12.095   3.2999   22.945   6.3670 -10.85027 7.171340 
1 1 1    5   41    6 o   26.428   2.7168   6.8723   0.6465   6.5556   0.8479   7.8889   2.7218   25.567   1.6581   27.289   5.1745 -1.722261 5.433667 
1 1 1    5   41    7 f   22.259   3.3687   5.9005   0.7930   6.9366   1.0906   3.1396   2.9061   26.275   2.0753   18.242   6.4098 8.032791 6.737425 
1 1 1    5   41    8 o   31.100   3.1035   12.187   0.8695   14.899   1.2534   6.0457   2.8385   38.542   1.6260   23.658   5.9902 14.88340 6.206936 
1 1 1    5   41    9 o   51.745   1.8132   26.515   1.0922   25.688   1.5974   28.302   3.4529   50.611   1.5781   52.879   3.2650 -2.267181 3.626362 
1 1 1    5   41   10 o   15.473   3.1460   2.1311   0.7763   3.4959   1.0260  -2.1105   3.1887   18.614   2.7561   12.331   5.6562 6.282459 6.291982 
1 1 1    5   41   11 o   31.192   3.1330   10.724   0.9368   11.471   1.3087   8.8412   3.2963   33.787   1.9367   28.597   5.9592 5.189432 6.266044 
1 1 1    5   41   12 o   64.784   1.9188   42.229   1.4182   41.939   2.0644   42.867   4.5312   64.645   1.5967   64.922   3.4897 -0.2770462 3.837651 
1 1 1    5   41   13 o   19.206   3.6389   3.8551   0.8924   4.2455   1.2503   2.8815   3.1181   20.464   3.0549   17.948   6.6057 2.515350 7.277870 
1 1 1    5   41   14 o   22.558   3.7063   6.4055   1.0518   8.6876   1.3701  -1.1366   4.5281   29.345   2.3345   15.771   7.0353 13.57473 7.412511 
1 1 1    5   41   15 o   18.942   3.9839   3.6282   0.9516   3.8031   1.2780   3.1181   3.7263   19.006   3.4925   18.879   7.1616 0.1276436 7.967852 
1 1 1    5   41   16 o   13.124   3.3549   0.2318   1.0043   2.6634   1.4193  -5.6525   3.4345   15.772   4.3575   10.476   5.1023 5.296111 6.709780 
1 1 1    5   41   17 o   45.822   2.8163   22.755   1.2829   24.026   1.7848   19.507   4.5619   48.832   1.8275   42.812   5.3278 6.020065 5.632568 
1 1 1    5   41   18 o   42.341   2.9485   19.930   1.1707   21.320   1.6005   16.146   4.3592   46.000   1.7397   38.683   5.6345 7.317635 5.896986 
1 1 1    5   41   19 o   37.270   1.7942   13.933   0.9202   12.635   1.5821   15.738   2.1995   35.298   2.2410   39.241   2.8026 -3.942970 3.588409 
1 1 1    5   41   20 o   53.350   1.5882   29.101   1.1697   30.763   2.1228   27.061   2.6051   55.164   1.9240   51.537   2.5274 3.627087 3.176417 
1 1 1    5   41   21 f   24.348   2.8529   6.1626   0.9417   4.6602   1.6251   8.2330   2.2395   20.725   4.0654   27.970   4.0034 -7.244064 5.705715 
1 1 1    5   41   22 o   15.602   3.2450   2.6800   0.7637   2.7279   1.4899   2.6296   1.5667   15.725   4.5049   15.479   4.6717 0.2457962 6.489900 
1 1 1    5   41   23 o   35.690   2.0861   12.455   0.9853   9.7044   1.5514   17.243   2.7003   30.757   2.5220   40.622   3.3236 -9.865692 4.172170 
1 1 1    5   41   24 o   16.205   3.9497   2.4004   1.2663   4.2271   1.9845  -0.8202   3.4990   19.126   5.0950   13.283   6.0365 5.842256 7.899311 
1 1 1    5   41   25 o   38.060   2.4771   15.390   1.3097   15.977   2.4054   14.687   2.8754   39.101   3.0758   37.018   3.8837 2.082928 4.954196 
1 1 1    5   41   26 o   11.438   3.7815  -1.2182   1.3338  -0.9677   2.0429  -1.6896   3.8431   9.8897   4.5325   12.986   6.0544 -3.096402 7.562991 
1 1 1    5   41   27 o   20.843   3.7178   5.0969   1.0560   4.2762   1.7633   6.3222   2.6327   19.133   4.6476   22.552   5.8041 -3.419268 7.435519 
1 1 1    5   41   28 o   12.270   3.8281   0.5047   1.0938   0.9185   1.5145  -0.5714   3.9383   11.045   4.4519   13.496   6.2288 -2.450536 7.656219 
1 1 1    5   41   29 o   12.211   3.6473   0.8515   1.0896   1.2687   2.0951   0.3994   2.2702   12.664   5.1869   11.758   5.1290 0.9062109 7.294601 
1 1 1    5   41   30 o   14.723   4.0605   2.4407   1.1784   2.0337   1.9937   3.0290   2.8815   13.652   5.2210   15.794   6.2202 -2.141706 8.120932 
1 1 1    5   41   31 o   20.650   3.5167   5.2480   1.0293   7.7322   2.3562   3.3208   1.8278   25.109   4.8657   16.191   5.0787 8.917332 7.033347 
1 1 1    5   42    0 o   6.9510   3.1322  -0.4639   0.9185  -0.4639   0.9185  ?   ?    6.9510   3.1322  ?   ?       ?      ? 
1 1 1    5   42    1 o   87.330   1.7981   75.392   1.6925   73.451   2.3716   80.228   5.9105   85.616   1.3850   89.045   3.3189 -3.429115 3.596254 
1 1 1    5   42    2 o   29.207   2.8988   9.6226   0.7175   10.377   0.9585   7.3759   2.8539   32.175   1.4895   26.238   5.6029 5.936588 5.797518 
1 1 1    5   42    3 o   43.888   1.9580   20.168   0.8471   21.025   1.1643   17.879   3.1089   45.812   1.2707   41.965   3.7041 3.846462 3.915998 
1 1 1    5   42    4 o   22.216   3.4285   5.6463   0.7121   6.1962   0.9277   3.8308   3.0628   24.843   1.8672   19.588   6.5978 5.255293 6.856931 
1 1 1    5   42    5 o   33.125   2.5718   11.121   0.8027   11.105   1.0691   11.170   3.2225   33.276   1.6064   32.975   4.8863 0.3004951 5.143569 
1 1 1    5   42    6 o   12.399   3.0091   0.9182   0.6827   2.0797   0.9155  -2.4883   2.6849   14.056   3.3078   10.742   5.0275 3.314373 6.018117 
1 1 1    5   42    7 o   13.097   3.9119   0.7070   0.7217   0.5192   0.8909   1.5084   3.8001   8.9594   3.4747   17.234   7.0100 -8.274470 7.823889 
1 1 1    5   42    8 o   86.634   1.9929   73.630   1.8452   70.742   2.5651   81.033   6.5741   83.988   1.5271   89.280   3.6817 -5.292000 3.985832 
1 1 1    5   42    9 o   55.913   1.9987   31.505   1.1211   31.405   1.5299   31.780   4.1963   55.971   1.3666   55.855   3.7565 0.1159439 3.997331 
1 1 1    5   42   10 o   12.734   3.6310   0.8480   0.8195   0.4424   1.1643   1.8125   2.7679   9.6723   3.9014   15.796   6.1250 -6.123847 7.261974 
1 1 1    5   42   11 o   29.008   2.9767   8.3864   0.8501   7.9411   1.1551   9.6276   3.2195   28.093   2.0558   29.922   5.5873 -1.829365 5.953494 
1 1 1    5   42   12 o   17.836   3.7713   2.3640   0.8545   0.6574   1.1551   7.2161   3.2840   10.112   3.9494   25.560   6.4259 -15.44745 7.542566 
1 1 1    5   42   13 o   37.375   3.5299   14.807   1.0299   14.856   1.3117   14.626   4.7923   38.445   1.7060   36.304   6.8507 2.141651 7.059895 
1 1 1    5   42   14 o   19.332   3.7418   3.9910   0.9508   4.7370   1.2964   1.9384   3.5666   21.580   3.0037   17.085   6.8543 4.495054 7.483590 
1 1 1    5   42   15 o   33.994   2.9520   11.885   1.0576   11.760   1.4776   12.202   3.7202   34.123   2.1651   33.865   5.4927 0.2580910 5.904005 
1 1 1    5   42   16 o   25.311   3.7679   7.5128   1.0635   8.4971   1.5268   5.2531   3.5051   28.916   2.6400   21.706   7.0582 7.210211 7.535779 
1 1 1    5   42   17 o   36.824   2.8490   13.384   1.0866   12.448   1.4807   15.965   4.0827   35.078   2.1106   38.570   5.2926 -3.491974 5.697916 
1 1 1    5   42   18 o   25.170   4.4757   6.8566   1.1930   6.6693   1.5698   7.4496   4.9705   25.487   3.0796   24.852   8.4051 0.6346741 8.951487 
1 1 1    5   42   19 o   35.493   3.7233   14.397   1.1437   15.044   1.5299   12.482   4.5312   38.558   1.9838   32.427   7.1774 6.131016 7.446556 
1 1 1    5   42   20 o   14.531   3.4001   2.0859   0.8651   2.9522   1.4377   0.7772   2.1719   16.384   4.3239   12.678   5.2486 3.706112 6.800279 
1 1 1    5   42   21 o   29.343   2.5956   8.8922   0.9930   8.4357   1.5944   9.6461   2.6327   28.648   2.7827   30.037   4.3824 -1.389599 5.191195 
1 1 1    5   42   22 o   43.303   2.0027   19.962   1.1522   23.141   2.0490   15.876   2.6327   47.659   2.1497   38.948   3.3798 8.710445 4.005486 
1 1 1    5   42   23 o   14.750   3.8906   2.1380   1.0667   2.0337   1.8371   2.2825   2.5436   14.131   5.0830   15.369   5.8916 -1.238336 7.781214 
1 1 1    5   42   24 o   12.672   3.6894   0.5274   1.0365   1.7265   1.4223  -2.6941   3.8216   12.918   4.4895   12.426   5.8558 0.4921970 7.378781 
1 1 1    5   42   25 o   18.876   4.0104   4.1455   1.1492   2.7924   1.9907   5.9935   2.7187   15.695   5.3191   22.057   6.0034 -6.361494 8.020855 
1 1 1    5   42   26 o   30.863   2.7575   10.122   1.1738   8.0732   2.0029   13.022   2.8355   27.341   3.6629   34.386   4.1230 -7.044916 5.515074 
1 1 1    5   42   27 o   14.822   3.7469   2.1794   0.9847   0.6851   1.6128   4.5220   2.5283   10.859   4.5109   18.784   5.9841 -7.924870 7.493819 
1 1 1    5   42   28 o   13.088   3.9741   0.5560   1.3500   1.8309   2.0582  -1.8739   3.9229   13.552   5.2762   12.624   5.9444 0.9277658 7.948242 
1 1 1    5   42   29 o   11.938   3.9865  -0.7994   1.4535  -0.6513   2.0982  -1.1336   4.7309   10.074   4.6072   13.801   6.5071 -3.726702 7.973002 
1 1 1    5   42   30 o   14.238   3.9223   2.1845   1.1824   3.0198   2.1504   1.1643   2.6266   15.500   5.5069   12.976   5.5867 2.524663 7.844567 
1 1 1    5   43    0 o   54.409   1.2563   29.657   1.3670   29.657   1.3670  ?   ?    54.409   1.2563  ?   ?       ?      ? 
1 1 1    5   43    1 o   34.826   2.3798   12.844   0.7765   13.422   1.0476   11.188   3.0013   36.592   1.4314   33.060   4.5393 3.532627 4.759598 
1 1 1    5   43    2 o   36.297   2.1951   12.838   0.7264   12.402   0.9462   14.282   3.1273   35.179   1.3448   37.416   4.1791 -2.236286 4.390178 
1 1 1    5   43    3 o   56.646   1.9425   32.443   1.0958   32.526   1.4930   32.213   4.1195   56.975   1.3102   56.317   3.6575 0.6577873 3.885080 
1 1 1    5   43    4 o   37.874   2.1064   12.553   0.7818   10.605   1.0168   19.034   3.3823   32.517   1.5635   43.231   3.9118 -10.71471 4.212715 
1 1 1    5   43    5 o   27.698   3.1176   8.5179   0.7932   9.0900   1.0813   6.9427   2.9768   30.089   1.7969   25.307   5.9707 4.781582 6.235230 
1 1 1    5   43    6 f   21.402   3.3714   4.6655   0.6934   4.5803   0.9062   4.9428   2.9522   21.338   2.1235   21.466   6.3997 -0.1277943 6.742779 
1 1 1    5   43    7 o   20.700   3.4907   4.3233   0.7433   4.2117   0.9830   4.6694   3.0474   20.441   2.4046   20.960   6.5543 -0.5188560 6.981491 
1 1 1    5   43    8 o   47.174   2.6799   25.277   1.1059   27.752   1.4868   18.091   4.3162   52.605   1.4132   41.742   5.1700 10.86343 5.359714 
1 1 1    5   43    9 o   19.770   3.5257   3.7172   0.7808   3.0720   1.0660   5.4835   2.9184   17.125   3.2305   22.416   6.2678 -5.291109 7.051355 
1 1 1    5   43   10 o   24.122   3.1900   8.3746   0.9348   11.944   1.3025  -0.7004   3.3116   34.462   1.8898   13.781   6.0936 20.68175 6.379911 
1 1 1    5   43   11 o   19.585   3.9838   3.5931   0.8741   3.0013   1.1551   5.4344   3.5942   16.834   3.5423   22.335   7.1369 -5.500776 7.967662 
1 1 1    5   43   12 o   26.823   3.6305   7.5644   0.9399   7.4404   1.2626   7.9258   3.6772   27.139   2.3261   26.507   6.8783 0.6325684 7.260942 
1 1 1    5   43   13 o   34.995   2.6092   11.889   1.0585   10.681   1.5176   14.675   3.4990   32.503   2.3345   37.487   4.6670 -4.984085 5.218306 
1 1 1    5   43   14 o   52.202   2.3362   26.801   1.2631   25.415   1.7265   30.582   4.7063   50.246   1.7180   54.158   4.3450 -3.912220 4.672306 
1 1 1    5   43   15 o   17.907   4.4091   2.7996   1.0555   1.8002   1.4285   5.6279   4.0427   13.411   4.5059   22.402   7.5802 -8.990873 8.818291 
1 1 1    5   43   16 o   25.500   3.9303   6.9469   1.0270   6.7092   1.3855   7.6278   3.9690   25.646   2.7011   25.354   7.3819 0.2922020 7.860616 
1 1 1    5   43   17 o   18.468   4.0171   3.4421   0.9128   3.4253   1.1981   3.4959   3.8339   17.928   3.4650   19.008   7.2485 -1.079622 8.034128 
1 1 1    5   43   18 o   18.062   3.9629   1.4329   1.0351  -1.4377   1.3916   9.7659   4.0397   7.5277   3.5434   28.596   7.0896 -21.06797 7.925795 
1 1 1    5   43   19 o   21.844   4.1734   5.5676   1.1964   6.8106   1.5606   1.4838   5.1272   25.703   3.0358   17.986   7.7753 7.717241 8.346894 
1 1 1    5   43   20 o   31.989   3.8911   10.057   1.2672   8.1654   1.7019   15.572   4.9613   28.108   3.0274   35.870   7.1692 -7.761374 7.782152 
1 1 1    5   43   21 o   19.681   4.6581   3.9737   1.1848   2.9460   1.5974   6.9243   4.5865   16.209   4.6715   23.153   8.0604 -6.943691 9.316276 
1 1 1    5   43   22 o   32.033   2.3911   10.438   1.0458   8.4173   1.7418   13.474   2.6173   28.420   3.0644   35.645   3.6714 -7.224754 4.782244 
1 1 1    5   43   23 o   11.556   3.5567   0.0100   1.0209  -0.8909   1.6650   1.4377   2.6388   8.9541   4.0988   14.158   5.8138 -5.203869 7.113399 
1 1 1    5   43   24 o   25.375   2.9801   7.1408   1.0353   8.1346   2.0675   6.1440   2.0736   27.528   3.7552   23.223   4.6286 4.304857 5.960301 
1 1 1    5   43   25 o   15.458   3.8544   2.5118   1.1454   3.9352   2.0920   0.7895   2.5313   18.041   5.3890   12.876   5.5121 5.165581 7.708791 
1 1 1    5   43   26 o   24.859   3.3886   6.8555   1.0641   5.4190   1.6620   9.4126   2.9583   21.950   3.9276   27.767   5.5231 -5.816988 6.777187 
1 1 1    5   43   27 o   21.813   3.4599   5.2983   0.9662   3.7478   1.4961   8.1254   2.7279   17.972   4.2281   25.653   5.4778 -7.681625 6.919742 
1 1 1    5   43   28 o   15.220   3.7140   2.8001   0.9819   3.1396   1.7541   2.3685   2.2303   15.992   4.9670   14.449   5.5231 1.543296 7.428088 
1 1 1    5   43   29 o   19.480   3.3737   4.6383   0.9649   2.6726   1.8094   6.8843   2.0675   14.827   5.0712   24.132   4.4507 -9.304570 6.747300 
1 1 1    5   44    0 o   27.703   1.4138   7.6954   0.7834   7.6954   0.7834  ?   ?    27.703   1.4138  ?   ?       ?      ? 
1 1 1    5   44    1 o   16.401   3.2298   2.7365   0.5984   3.0996   0.7619   1.4070   2.7894   17.550   2.1706   15.253   6.0841 2.296592 6.459681 
1 1 1    5   44    2 o   12.957   3.5480   1.1159   0.5994   1.0107   0.7496   1.5360   2.9921   10.112   3.2620   15.801   6.3018 -5.689090 7.096003 
1 1 1    5   44    3 o   24.714   3.0618   6.0808   0.6801   5.7969   0.8878   7.0103   2.9061   24.019   1.8481   25.408   5.8381 -1.388371 6.123643 
1 1 1    5   44    4 o   14.690   3.7656   1.7235   0.7460   1.5913   0.9738   2.1565   3.1887   12.402   3.6711   16.977   6.5760 -4.574298 7.531284 
1 1 1    5   44    5 f   31.343   2.6461   8.1932   0.8430   6.1931   1.0967   14.838   3.6434   24.798   2.2113   37.888   4.8081 -13.09023 5.292190 
1 1 1    5   44    6 o   13.216   3.8618   0.7210   0.9582   0.2243   1.3732   1.8678   3.1703   9.9094   4.1422   16.523   6.5189 -6.613158 7.723591 
1 1 1    5   44    7 o   30.404   3.0016   10.726   0.8667   12.147   1.2349   7.3820   2.9061   34.767   1.7760   26.042   5.7345 8.724977 6.003194 
1 1 1    5   44    8 o   33.090   3.2552   12.836   0.9368   14.260   1.2810   8.9579   3.4867   37.672   1.7002   28.508   6.2844 9.164255 6.510324 
1 1 1    5   44    9 o   13.038   3.7773   0.3921   0.9802  -0.7404   1.4592   2.7095   2.9860   8.6775   3.9270   17.399   6.4536 -8.721096 7.554501 
1 1 1    5   44   10 o   27.682   3.3177   7.7451   0.8699   7.3421   1.1612   8.9487   3.4683   26.978   2.1521   28.385   6.2767 -1.406418 6.635420 
1 1 1    5   44   11 o   12.492   3.8296   0.1629   1.0185  -0.2703   1.4746   1.1305   3.2932   9.3812   4.1126   15.603   6.4615 -6.222095 7.659264 
1 1 1    5   44   12 o   33.719   3.2541   11.652   1.0718   11.182   1.4592   12.952   4.0366   33.262   2.1935   34.177   6.1275 -0.9153748 6.508275 
1 1 1    5   44   13 o   21.895   4.0767   4.6247   0.9559   3.8277   1.2626   7.1086   3.9352   19.025   3.4449   24.766   7.3898 -5.740778 8.153329 
1 1 1    5   44   14 o   16.670   4.3412   2.1798   0.9526   1.2872   1.2411   5.1272   4.0980   11.782   4.1838   21.559   7.6080 -9.776930 8.682489 
1 1 1    5   44   15 o   24.334   4.1914   6.7272   1.1166   7.0779   1.4961   5.6955   4.4022   26.307   2.8434   22.360   7.8858 3.947432 8.382745 
1 1 1    5   44   16 o   33.576   3.7378   12.749   1.1197   13.207   1.5053   11.419   4.3715   36.112   2.0842   31.039   7.1792 5.073130 7.475605 
1 1 1    5   44   17 o   11.460   3.8508  -1.6377   1.1161  -2.4330   1.5360   0.4762   4.0827   7.1315   3.4554   15.789   6.8829 -8.657229 7.701604 
1 1 1    5   44   18 o   27.191   3.9821   8.6117   1.0393   8.9672   1.3885   7.5540   4.1318   29.668   2.3401   24.713   7.6127 4.955097 7.964266 
1 1 1    5   44   19 o   22.649   4.1432   5.9827   1.0368   6.4113   1.3455   4.5435   4.5189   24.984   2.6928   20.315   7.8367 4.669020 8.286417 
1 1 1    5   44   20 o   30.615   4.0899   9.7785   1.2161   8.5586   1.6159   13.489   4.9152   28.783   2.8070   32.447   7.6832 -3.663740 8.179893 
1 1 1    5   44   21 o   15.451   4.5665   1.6306   1.3065   1.9599   1.7080   0.5591   5.5572   13.812   4.9079   17.089   7.7023 -3.276672 9.133059 
1 1 1    5   44   22 f   45.872   3.3697   22.336   1.5482   21.200   2.1043   25.498   5.8583   45.468   2.3141   46.277   6.3296 -0.8089714 6.739389 
1 1 1    5   44   23 o   30.924   2.5888   10.351   0.9746   10.678   1.5145   9.7597   2.7341   32.215   2.3506   29.633   4.6132 2.581615 5.177519 
1 1 1    5   44   24 o   19.141   3.8754   4.1958   1.0387   2.9000   1.6497   6.3990   2.8047   15.778   4.8002   22.504   6.0854 -6.725860 7.750764 
1 1 1    5   44   25 o   29.841   2.1956   9.4027   0.8953   9.0655   1.5452   9.8673   2.1289   29.460   2.6226   30.222   3.5221 -0.7617931 4.391248 
1 1 1    5   44   26 o   28.181   3.3867   9.3774   1.1876   9.7720   1.9446   8.7583   3.0505   30.183   3.2213   26.179   5.9584 4.004292 6.773426 
1 1 1    5   44   27 o   11.329   3.5795   0.0006   1.1232  -0.7219   1.9169   1.0230   2.7126   9.5854   4.3920   13.073   5.6535 -3.487313 7.158992 
1 1 1    5   44   28 o   15.644   3.5226   3.0119   0.8799   3.1734   1.6712   2.8324   1.8586   16.088   4.8188   15.199   5.1396 0.8897552 7.045287 
1 1 1    5   45    0 o   34.480   1.2384   11.916   0.8540   11.916   0.8540  ?   ?    34.480   1.2384  ?   ?       ?      ? 
1 1 1    5   45    1 o   18.894   1.9755   3.5912   0.7465   3.5912   0.7465  ?   ?    18.894   1.9755  ?   ?       ?      ? 
1 1 1    5   45    2 o   24.744   3.5019   6.0664   0.6967   5.7815   0.8694   7.2161   3.5082   23.983   1.8125   25.504   6.7653 -1.520666 7.003827 
1 1 1    5   45    3 o   35.288   2.5114   12.575   0.8463   12.445   1.1305   12.964   3.3669   35.205   1.6056   35.372   4.7593 -0.1671677 5.022845 
1 1 1    5   45    4 o   45.994   2.6434   21.142   1.1288   20.662   1.4868   22.653   4.6879   45.355   1.6391   46.633   5.0264 -1.277306 5.286894 
1 1 1    5   45    5 o   25.182   3.0716   5.3937   0.7645   3.9752   0.9953   10.092   3.2963   19.830   2.5096   30.534   5.6072 -10.70383 6.143153 
1 1 1    5   45    6 o   54.438   2.0445   29.824   1.2267   29.436   1.7480   30.738   4.1134   54.128   1.6147   54.749   3.7566 -0.6213989 4.088918 
1 1 1    5   45    7 o   30.018   2.7492   7.4387   0.8687   5.2163   1.1397   14.561   3.6526   22.705   2.5098   37.331   4.8922 -14.62526 5.498448 
1 1 1    5   45    8 o   18.330   3.4054   3.7312   0.8134   4.7831   1.0783   0.5007   3.3116   21.740   2.4799   14.920   6.3433 6.820210 6.810815 
1 1 1    5   45    9 o   13.841   4.1048   0.6110   1.0116  -0.2335   1.3793   2.9338   3.7939   9.1080   3.9853   18.574   7.1774 -9.466049 8.209615 
1 1 1    5   45   10 o   26.175   3.6376   6.3922   0.8856   5.4098   1.1428   9.7751   3.9352   23.100   2.4735   29.250   6.8418 -6.149960 7.275239 
1 1 1    5   45   11 o   22.802   3.6917   4.7946   0.9184   3.3976   1.2442   8.7337   3.5082   17.862   3.6091   27.742   6.4411 -9.880056 7.383332 
1 1 1    5   45   12 o   51.013   2.6405   28.244   1.3858   30.032   1.9630   23.952   4.7124   54.574   1.7985   47.453   4.9654 7.120678 5.281051 
1 1 1    5   45   13 o   17.497   3.7725   1.0806   1.0323  -1.9907   1.4316   9.0225   3.7018   7.1553   3.4384   27.839   6.7160 -20.68415 7.545022 
1 1 1    5   45   14 o   23.565   4.2408   5.7894   1.0355   5.4528   1.3486   6.9028   4.4605   23.072   2.9226   24.059   7.9622 -0.9869499 8.481683 
1 1 1    5   45   15 o   31.935   3.3646   10.773   1.0931   10.426   1.5237   11.652   3.8676   32.013   2.3799   31.857   6.2943 0.1554756 6.729178 
1 1 1    5   45   16 o   17.602   4.2964   2.4795   0.9766   0.9830   1.2933   7.0932   3.9875   11.082   4.2146   24.122   7.4882 -13.04079 8.592819 
1 1 1    5   45   17 o   15.939   4.3797   1.7850   1.0606   0.5499   1.4254   5.3760   4.1441   10.485   4.2837   21.393   7.6404 -10.90761 8.759306 
1 1 1    5   45   18 o   12.514   4.0191  -0.0666   1.1209  -0.0707   1.5176  -0.0553   4.2885   9.6603   4.2038   15.368   6.8513 -5.707303 8.038211 
1 1 1    5   45   19 o   22.251   3.9662   6.1514   1.1591   7.4650   1.5852   2.5774   4.3131   26.826   2.9545   17.675   7.3616 9.151211 7.932329 
1 1 1    5   45   20 o   14.509   4.2333   0.9777   1.3212   2.2641   1.7787  -2.7371   5.1364   14.532   5.0234   14.486   6.8154 0.4626179E-01 8.466664 
1 1 1    5   45   21 o   14.688   4.4439   1.1781   1.3513   1.6159   1.8309  -0.0553   5.1579   13.231   5.0197   16.144   7.3346 -2.913553 8.887868 
1 1 1    5   45   22 o   21.005   4.2114   5.2331   1.3802   6.9212   1.7910  -0.4393   6.0180   25.484   3.5139   16.526   7.6549 8.958290 8.422893 
1 1 1    5   45   23 o   17.149   4.7521   3.0833   1.4028   3.0198   1.8831   3.2686   5.4989   16.033   5.1702   18.265   7.9749 -2.231649 9.504236 
1 1 1    5   45   24 o   11.265   3.6121  -0.2836   0.9038   0.8387   1.1028  -5.3791   5.0074   10.034   3.8713   12.496   6.0994 -2.462540 7.224242 
1 1 1    5   45   25 o   13.352   3.8746   1.4907   1.1550   0.9953   2.0828   2.1074   2.5928   12.203   5.1012   14.502   5.8333 -2.299179 7.749175 
1 1 1    5   45   26 o   14.625   4.3042   1.6055   1.4905   2.7525   2.1565  -0.9615   4.8261   15.166   5.5021   14.084   6.6207 1.081253 8.608487 
1 1 1    5   45   27 o   21.928   3.0111   5.7128   0.8906   6.8352   1.6497   4.3960   1.9354   25.080   3.2888   18.776   5.0450 6.303978 6.022292 
1 1 1    5   45   28 o   14.324   3.4571   1.6366   1.0111  -1.2134   1.7818   5.3760   2.3378   8.6047   4.0396   20.044   5.6115 -11.43882 6.914267 
1 1 1    5   46    0 o   23.631   1.4690   5.6064   0.6943   5.6064   0.6943  ?   ?    23.631   1.4690  ?   ?       ?      ? 
1 1 1    5   46    1 f   23.852   1.6228   5.7170   0.7741   5.7170   0.7741  ?   ?    23.852   1.6228  ?   ?       ?      ? 
1 1 1    5   46    2 o   42.058   2.0781   16.881   0.9251   15.480   1.2657   20.687   3.4376   39.249   1.6124   44.868   3.8308 -5.619267 4.156266 
1 1 1    5   46    3 o   19.981   3.6157   4.0720   0.7175   4.0673   0.9155   4.0888   3.3178   20.068   2.2809   19.895   6.8622 0.1735077 7.231372 
1 1 1    5   46    4 o   52.310   2.3348   27.202   1.1754   26.431   1.5667   29.516   4.7063   51.295   1.5272   53.325   4.4129 -2.029900 4.669640 
1 1 1    5   46    5 o   43.665   2.4414   18.369   1.0036   17.249   1.3148   21.980   4.2394   41.427   1.5869   45.904   4.6177 -4.476738 4.882744 
1 1 1    5   46    6 o   29.337   2.8754   7.5305   0.7529   6.3836   0.9492   11.929   3.6403   25.171   1.8856   33.502   5.4330 -8.331394 5.750867 
1 1 1    5   46    7 o   28.099   3.5719   8.6075   0.9056   8.7398   1.2012   8.2022   3.6803   29.426   2.0409   26.771   6.8461 2.655283 7.143866 
1 1 1    5   46    8 o   29.347   3.4424   9.3529   0.8710   9.4771   1.1428   8.9549   3.6618   30.662   1.8635   28.032   6.6277 2.629745 6.884738 
1 1 1    5   46    9 o   27.241   3.7791   8.0294   0.9428   8.0087   1.2411   8.0947   3.9229   28.134   2.2057   26.349   7.2292 1.785286 7.558221 
1 1 1    5   46   10 o   11.741   3.2992  -0.1114   0.8783   1.6988   1.1643  -5.6709   3.5758   12.802   4.0591   10.680   5.2022 2.122557 6.598383 
1 1 1    5   46   11 o   23.809   4.1490   6.7316   1.0102   7.4404   1.2902   4.1748   4.6541   27.063   2.3838   20.556   7.9482 6.506630 8.297970 
1 1 1    5   46   12 o   21.143   4.0002   4.7954   1.0432   4.8323   1.4469   4.7002   3.7386   21.642   3.3429   20.644   7.2685 0.9975376 8.000419 
1 1 1    5   46   13 o   19.260   4.1844   3.8055   0.9896   3.7939   1.2933   3.8431   4.2148   18.842   3.5619   19.677   7.5730 -0.8358784 8.368856 
1 1 1    5   46   14 o   32.604   3.9745   11.019   1.1465   10.221   1.4899   13.686   4.9736   31.688   2.3509   33.521   7.5934 -1.832787 7.949006 
1 1 1    5   46   15 o   30.470   4.3601   12.833   1.2552   15.062   1.6589   5.9044   5.1579   38.505   2.1541   22.435   8.4499 16.07000 8.720168 
1 1 1    5   46   16 o   18.273   4.2644   3.4600   1.0777   3.5297   1.4469   3.2563   4.2240   17.911   4.1220   18.636   7.4665 -0.7244320 8.528746 
1 1 1    5   46   17 o   12.609   3.7983   0.2092   1.0892   1.3978   1.4776  -3.1242   4.1441   12.312   4.5452   12.906   6.0867 -0.5941734 7.596520 
1 1 1    5   46   18 o   28.532   4.1879   9.5109   1.1970   9.5416   1.6251   9.4249   4.5435   30.420   2.6711   26.644   7.9384 3.775436 8.375751 
1 1 1    5   46   19 o   25.736   4.2199   8.4650   1.2572   9.4710   1.7418   5.8552   4.5189   30.179   2.8859   21.293   7.9310 8.885237 8.439748 
1 1 1    5   46   20 o   14.434   4.3111   1.2570   1.2786   1.5606   1.7756   0.4762   4.5681   13.038   4.9443   15.829   7.0637 -2.791295 8.622209 
1 1 1    5   46   21 o   22.659   4.6716   6.2411   1.3776   5.7508   1.9323   7.4588   4.7985   22.502   4.4521   22.817   8.2142 -0.3151436 9.343129 
1 1 1    5   46   22 o   26.679   4.7823   8.0980   1.4199   6.0918   1.9292   13.692   5.3791   23.150   4.3272   30.208   8.5297 -7.058155 9.564577 
1 1 1    5   46   23 o   19.467   4.3086   4.7880   1.3311   5.4774   1.9139   3.2133   4.3715   21.669   4.5597   17.265   7.3120 4.404009 8.617189 
1 1 1    5   46   24 f   15.416   4.4599   2.2990   1.3546   2.4361   1.8739   1.9415   4.8875   14.539   5.1432   16.293   7.2876 -1.753897 8.919759 
1 1 1    5   46   25 f   17.041   4.7728   3.3896   1.5489   3.5850   2.0982   2.8385   5.9167   16.866   5.4593   17.215   7.8303 -0.3488865 9.545526 
1 1 1    5   46   26 o   18.858   3.5443   4.4702   1.0030   3.0597   2.0644   5.8030   1.9507   15.674   5.4124   22.043   4.5776 -6.368593 7.088592 
1 1 1    5   46   27 o   13.688   3.6652   2.1280   0.9837   1.5022   1.8893   2.8078   2.0521   12.423   4.9867   14.953   5.3729 -2.530046 7.330405 
1 1 1    5   47    0 o   28.959   1.4745   8.4265   0.8540   8.4265   0.8540  ?   ?    28.959   1.4745  ?   ?       ?      ? 
1 1 1    5   47    1 o   24.944   1.6749   6.2607   0.8356   6.2607   0.8356  ?   ?    24.944   1.6749  ?   ?       ?      ? 
1 1 1    5   47    2 o   11.590   3.2240   1.4162   0.7741   1.4162   0.7741  ?   ?    11.590   3.2240  ?   ?       ?      ? 
1 1 1    5   47    3 o   21.353   4.0894   3.2569   0.7639   1.7633   0.9247   10.353   4.3930   12.884   3.4986   29.822   7.3928 -16.93765 8.178901 
1 1 1    5   47    4 o   36.855   3.2240   12.844   0.9145   11.932   1.1244   16.819   4.8998   34.436   1.6325   39.274   6.2379 -4.838726 6.448024 
1 1 1    5   47    5 o   12.276   3.9580  -0.9071   1.3014  -0.2028   1.8985  -2.4422   4.1380   10.740   4.6878   13.812   6.3786 -3.071652 7.915923 
1 1 1    5   47    6 o   32.530   3.4208   12.149   0.9089   12.884   1.1950   9.8150   3.7970   35.771   1.6704   29.289   6.6346 6.481718 6.841662 
1 1 1    5   47    7 o   15.861   4.2286   1.7861   1.1249   0.4209   1.6404   4.7647   3.5789   10.935   4.5462   20.788   7.1313 -9.853485 8.457191 
1 1 1    5   47    8 o   13.916   4.0538   0.8863   0.8828   0.0614   1.1551   3.5604   3.7448   8.7767   3.7393   19.055   7.1937 -10.27793 8.107516 
1 1 1    5   47    9 o   21.577   3.9993   5.3205   0.9690   5.9873   1.2472   2.9983   4.3438   24.244   2.5722   18.911   7.5737 5.333906 7.998562 
1 1 1    5   47   10 o   13.683   4.0199   0.8933   0.9198   1.4623   1.1459  -1.4223   4.6633   12.076   4.0356   15.290   6.9537 -3.213191 8.039855 
1 1 1    5   47   11 o   20.610   4.0615   4.3044   0.9415   3.9905   1.2349   5.3115   3.9629   19.684   3.1369   21.535   7.4929 -1.851093 8.122998 
1 1 1    5   47   12 o   23.325   3.8390   6.5567   0.9884   7.4035   1.3394   4.1718   3.7724   26.943   2.4856   19.707   7.2645 7.235657 7.678010 
1 1 1    5   47   13 o   12.301   3.8352   0.1227   1.0281   0.6973   1.3824  -1.5452   4.0120   10.675   4.2738   13.926   6.3695 -3.250453 7.670475 
1 1 1    5   47   14 o   23.684   4.0732   5.8581   1.0614   5.1640   1.4408   7.7998   4.0305   22.310   3.2289   25.057   7.4791 -2.746761 8.146348 
1 1 1    5   47   15 o   11.145   3.5577  -0.4065   1.0103   0.2304   1.4346  -1.9231   3.4161   9.8973   4.1900   12.393   5.7508 -2.495481 7.115341 
1 1 1    5   47   16 o   11.690   3.9525  -1.3447   1.2460  -1.1305   1.6865  -1.9507   4.7708   8.7931   4.0652   14.587   6.7795 -5.794252 7.904908 
1 1 1    5   47   17 o   19.277   4.5590   3.7267   1.0091   3.1703   1.2626   5.9412   5.0258   16.953   3.8159   21.601   8.2812 -4.647770 9.118054 
1 1 1    5   47   18 o   26.270   3.8840   9.6772   1.2895   12.703   1.8463   2.6696   4.2762   35.061   2.6329   17.479   7.3082 17.58232 7.767983 
1 1 1    5   47   19 o   18.800   4.1710   3.9262   1.2457   5.0350   1.6742   0.7035   4.8660   21.309   4.0741   16.291   7.2795 5.018051 8.342008 
1 1 1    5   47   20 o   10.007   3.4787  -3.3950   1.2165  -0.7557   1.5299 -13.6397   5.9382   8.6274   3.9407   11.386   5.7339 -2.758693 6.957467 
1 1 1    5   47   21 o   18.811   3.9672   3.9869   1.2390   5.4251   1.6404  -0.4516   5.0627   22.402   3.6613   15.220   7.0391 7.181994 7.934351 
1 1 1    5   47   22 o   19.837   5.0727   4.7363   1.3772   3.5328   1.8063   8.5985   5.7969   17.117   4.9788   22.557   8.8398 -5.440432 10.14545 
1 1 1    5   47   23 f   15.249   4.2449   1.7267   1.4059   3.3024   1.8985  -2.7709   5.4190   16.472   5.1778   14.027   6.7281 2.444924 8.489767 
1 1 1    5   47   24 o   17.607   4.3178   3.9397   1.2505   2.9460   2.0521   5.4897   3.2010   15.515   5.3925   19.699   6.7451 -4.183649 8.635676 
1 1 1    5   47   25 o   9.7913   3.3117  -2.5587   1.1741  -0.1567   1.5667  -9.7413   4.6848   9.3221   4.1490   10.261   5.1628 -0.9384890 6.623308 
1 1 1    5   47   26 o   16.006   4.6701   3.0895   1.3841   2.5006   1.8586   4.8077   5.4221   14.316   5.1163   17.695   7.8143 -3.378671 9.340191 
1 1 1    5   48    0 o   18.741   1.8932   3.5451   0.7096   3.5451   0.7096  ?   ?    18.741   1.8932  ?   ?       ?      ? 
1 1 1    5   48    1 o   27.665   1.5935   7.7046   0.8817   7.7046   0.8817  ?   ?    27.665   1.5935  ?   ?       ?      ? 
1 1 1    5   48    2 o   21.278   1.8985   4.5711   0.8079   4.5711   0.8079  ?   ?    21.278   1.8985  ?   ?       ?      ? 
1 1 1    5   48    3 o   14.281   3.7871   1.5737   0.7173   1.6742   0.8909   1.1581   3.6803   12.536   3.4475   16.026   6.7442 -3.490661 7.574282 
1 1 1    5   48    4 o   19.977   3.9266   4.1661   0.7556   4.3254   0.9216   3.4406   4.1963   20.655   2.2309   19.299   7.5296 1.356304 7.853169 
1 1 1    5   48    5 o   15.155   4.2454   1.6246   0.8500   1.3609   1.0537   2.7249   4.3960   11.655   3.8699   18.655   7.5576 -6.999551 8.490785 
1 1 1    5   48    6 o   12.247   3.9856  -0.5341   1.1416  -0.3840   1.5514  -0.9523   4.3223   9.4008   4.1620   15.094   6.7984 -5.692712 7.971211 
1 1 1    5   48    7 o   11.088   3.7747  -1.7578   1.1622  -1.3978   1.5790  -2.7617   4.4022   8.2458   3.8585   13.931   6.4890 -5.684792 7.549471 
1 1 1    5   48    8 f   24.273   3.6328   5.6220   0.8622   4.6940   1.1274   8.6385   3.6649   21.446   2.6286   27.100   6.7735 -5.654186 7.265658 
1 1 1    5   48    9 o   26.988   3.5764   7.5109   0.9239   6.9827   1.2288   9.1115   3.7233   26.200   2.3450   27.775   6.7575 -1.574736 7.152835 
1 1 1    5   48   10 o   11.705   3.5500  -0.1226   0.9377   1.1581   1.2349  -4.1626   3.8953   11.383   4.1603   12.028   5.7535 -0.6448469 7.100093 
1 1 1    5   48   11 o   29.854   4.0755   10.486   1.0920   10.939   1.4438   9.0778   4.4820   32.805   2.2007   26.903   7.8483 5.901758 8.150955 
1 1 1    5   48   12 o   14.455   4.4547   0.8826   1.0381   0.2427   1.3148   3.2840   4.9336   9.5857   4.0323   19.324   7.9447 -9.738336 8.909456 
1 1 1    5   48   13 o   15.097   4.1825   1.8211   1.0304   1.9937   1.3578   1.2780   4.2731   13.664   4.3887   16.530   7.1214 -2.865255 8.365057 
1 1 1    5   48   14 o   19.402   4.2532   2.5113   1.1315  -0.4762   1.5176   11.268   4.4483   9.0511   4.0543   29.753   7.4780 -20.70181 8.506357 
1 1 1    5   48   15 o   13.777   4.4698   0.2201   1.2673  -0.0338   1.6435   1.0752   5.5357   10.035   4.3710   17.519   7.7980 -7.483638 8.939510 
1 1 1    5   48   16 o   15.416   4.6165   1.6676   1.2137   0.9892   1.5944   3.8308   5.0842   11.594   4.6076   19.238   8.0012 -7.643638 9.233060 
1 1 1    5   48   17 o   16.988   4.4736   2.8154   1.2468   3.1580   1.6650   1.7940   4.9643   16.632   4.7615   17.344   7.5750 -0.7115421 8.947232 
1 1 1    5   48   18 o   23.727   4.3236   6.5455   1.1428   6.2577   1.5206   7.4158   4.5988   24.408   3.1151   23.046   8.0666 1.362251 8.647141 
1 1 1    5   48   19 o   23.149   4.3306   7.0101   1.2386   7.9165   1.5821   3.7417   5.7047   27.481   2.8785   18.817   8.1689 8.664154 8.661242 
1 1 1    5   48   20 o   19.532   4.4254   4.6372   1.3004   5.0934   1.7510   3.3208   5.0534   21.116   4.2955   17.948   7.7385 3.168112 8.850757 
1 1 1    5   48   21 o   15.644   4.7869   2.1627   1.3341   1.2380   1.7357   5.2347   5.7661   12.033   4.7994   19.256   8.2839 -7.223160 9.573804 
1 1 1    5   48   22 f   22.278   4.5083   6.5421   1.4364   7.0226   1.9630   5.2316   5.3545   25.229   3.8904   19.328   8.1342 5.901134 9.016677 
1 1 1    5   48   23 o   16.323   4.7288   2.8114   1.5430   3.1857   2.0337   1.6343   6.3959   15.997   5.3763   16.649   7.7809 -0.6520605 9.457606 
1 1 1    5   48   24 o   10.762   4.6514   0.4209   1.8340   0.4209   1.8340  ?   ?    10.762   4.6514  ?   ?       ?      ? 
1 1 1    5   48   25 f   14.139   5.2218   2.4054   1.9507   2.4054   1.9507  ?   ?    14.139   5.2218  ?   ?       ?      ? 
1 1 1    5   49    0 o   16.308   1.9308   2.6880   0.6298   2.6880   0.6298  ?   ?    16.308   1.9308  ?   ?       ?      ? 
1 1 1    5   49    1 f   20.120   1.8017   4.0858   0.7250   4.0858   0.7250  ?   ?    20.120   1.8017  ?   ?       ?      ? 
1 1 1    5   49    2 o   8.1232   3.6148  -0.3871   1.1889  -0.3871   1.1889  ?   ?    8.1232   3.6148  ?   ?       ?      ? 
1 1 1    5   49    3 o   12.727   2.9817   1.7265   0.7465   1.7265   0.7465  ?   ?    12.727   2.9817  ?   ?       ?      ? 
1 1 1    5   49    4 o   28.748   3.2539   7.2203   0.8448   5.6525   1.0721   13.047   3.9844   23.593   2.2722   33.903   6.0982 -10.31071 6.507710 
1 1 1    5   49    5 f   20.801   4.4561   4.0745   0.8664   3.7632   1.0383   5.6433   5.2316   19.183   2.7064   22.419   8.4913 -3.235670 8.912123 
1 1 1    5   49    6 o   20.954   4.0139   3.6248   0.7827   2.3624   0.9708   8.8781   4.0397   14.829   3.3517   27.079   7.2946 -12.25045 8.027768 
1 1 1    5   49    7 o   21.312   3.7825   5.1265   0.8636   5.4405   1.1305   4.1103   3.6587   23.100   2.4470   19.524   7.1584 3.575981 7.565084 
1 1 1    5   49    8 f   39.188   2.8830   15.749   1.1328   15.203   1.5391   17.271   4.2916   38.734   1.9867   39.643   5.4128 -0.9085236 5.765926 
1 1 1    5   49    9 o   18.899   4.1132   3.6182   0.9281   3.2717   1.2196   4.7217   3.8830   17.397   3.6245   20.401   7.3848 -3.004494 8.226334 
1 1 1    5   49   10 o   15.888   4.3255   2.0680   0.9182   1.6558   1.1612   3.6250   4.3868   12.576   4.0605   19.200   7.6388 -6.624556 8.650975 
1 1 1    5   49   11 o   25.533   4.3843   8.1861   1.0947   8.9119   1.3793   5.3944   5.3053   29.540   2.3347   21.527   8.4521 8.012838 8.768599 
1 1 1    5   49   12 o   10.244   3.5369  -2.0856   1.1034  -1.9077   1.5206  -2.5559   4.0212   7.4791   3.5817   13.008   6.1000 -5.529302 7.073810 
1 1 1    5   49   13 o   18.500   4.6332   3.3882   1.1290   3.4406   1.4008   3.1703   5.8184   17.611   4.0578   19.389   8.3306 -1.777962 9.266362 
1 1 1    5   49   14 o   12.458   4.2122  -1.1978   1.2404  -2.0859   1.6466   1.5145   5.0289   7.7169   3.7032   17.198   7.5668 -9.481210 8.424405 
1 1 1    5   49   15 o   13.749   4.3888   0.4536   1.1923  -0.2120   1.5698   2.5559   4.9582   9.5342   4.2083   17.963   7.7031 -8.428917 8.777674 
1 1 1    5   49   16 o   21.454   4.7194   5.0976   1.2647   3.9629   1.7234   8.2268   4.7524   18.605   4.6416   24.303   8.2186 -5.698463 9.438755 
1 1 1    5   49   17 o   12.142   3.6910  -1.0358   1.2388   1.6957   1.6497  -9.2713   4.9736   13.019   4.8033   11.266   5.6055 1.753902 7.381931 
1 1 1    5   49   18 o   28.406   4.5030   9.4123   1.3630   8.3343   1.8586   12.377   5.1118   27.963   3.3232   28.849   8.3705 -0.8854866 9.006029 
1 1 1    5   49   19 o   18.169   4.9284   3.5976   1.3213   2.2395   1.7603   7.6861   5.2992   14.171   4.9877   22.166   8.5018 -7.994351 9.856813 
1 1 1    5   49   20 o   15.816   4.4910   2.3332   1.4535   3.1734   1.9476  -0.1382   5.7293   16.108   5.2613   15.523   7.2796 0.5845509 8.981918 
1 1 1    5   49   21 o   20.166   4.8101   5.2890   1.4603   4.8169   2.0797   6.4020   4.9029   19.821   5.1865   20.511   8.1023 -0.6895428 9.620158 
1 1 1    5   49   22 o   14.703   5.3203   2.5651   2.0152   2.5651   2.0152  ?   ?    14.703   5.3203  ?   ?       ?      ? 
1 1 1    5   49   23 o   18.705   5.0434   4.4639   1.4203   2.8416   1.9139   9.1330   5.5081   15.208   5.2152   22.203   8.6339 -6.994608 10.08678 
1 1 1    5   49   24 o   17.758   5.3055   4.1226   2.0275   4.1226   2.0275  ?   ?    17.758   5.3055  ?   ?       ?      ? 
1 1 1    5   50    0 o   9.0972   3.0993   0.7956   0.6758   0.7956   0.6758  ?   ?    9.0972   3.0993  ?   ?       ?      ? 
1 1 1    5   50    1 o   5.6026   2.6014  -0.5929   0.7004  -0.5929   0.7004  ?   ?    5.6026   2.6014  ?   ?       ?      ? 
1 1 1    5   50    2 o   10.949   3.5180   1.2288   0.8724   1.2288   0.8724  ?   ?    10.949   3.5180  ?   ?       ?      ? 
1 1 1    5   50    3 o   23.228   2.0036   5.4682   0.9308   5.4682   0.9308  ?   ?    23.228   2.0036  ?   ?       ?      ? 
1 1 1    5   50    4 o   20.846   3.8091   4.5732   0.7790   4.4667   0.9861   4.9736   3.7079   20.938   2.3548   20.753   7.2452 0.1845036 7.618300 
1 1 1    5   50    5 o   19.903   4.4847   3.4389   0.8468   2.5958   1.0260   7.4219   4.8476   15.519   3.3989   24.288   8.3005 -8.768506 8.969456 
1 1 1    5   50    6 o   12.645   3.9288   0.5432   0.8570   0.3564   1.0936   1.2196   3.9598   9.1113   3.7423   16.179   6.9093 -7.067925 7.857655 
1 1 1    5   50    7 o   21.408   3.6747   5.7694   0.9775   7.2315   1.2933   1.2442   4.0028   26.603   2.4308   16.212   6.9358 10.39060 7.349416 
1 1 1    5   50    8 o   19.714   4.1660   3.9338   0.9155   3.4468   1.1796   5.6218   4.0888   17.904   3.4169   21.525   7.5991 -3.621162 8.331917 
1 1 1    5   50    9 o   15.516   3.4813   2.1372   0.9269   3.5574   1.2196  -2.3593   3.8615   18.152   3.4836   12.880   6.0284 5.272734 6.962554 
1 1 1    5   50   10 o   17.378   4.2398   2.8904   1.0524   3.4898   1.3117   0.4577   5.3238   17.839   3.7906   16.916   7.5852 0.9230099 8.479608 
1 1 1    5   50   11 o   11.149   3.9120  -2.5379   1.1832  -3.2778   1.5698  -0.2734   4.8046   6.6038   3.2595   15.693   7.1126 -9.089426 7.823909 
1 1 1    5   50   12 o   36.488   4.4212   15.450   1.3651   15.136   1.7787   16.487   5.8706   38.422   2.3147   34.555   8.5340 3.867073 8.842351 
1 1 1    5   50   13 o   20.099   4.6098   4.2547   1.1735   2.9645   1.5944   7.8520   4.4452   16.149   4.6712   24.050   7.9485 -7.900846 9.219501 
1 1 1    5   50   14 o   26.940   5.0734   8.3885   1.3730   7.6124   1.7357   11.326   6.5710   26.926   3.2230   26.954   9.6214 -0.2733231E-01 10.14689 
1 1 1    5   50   15 o   15.098   4.6230   0.9165   1.2207  -0.7465   1.6036   6.2177   5.1118   8.8879   4.0517   21.308   8.3111 -12.42007 9.246084 
1 1 1    5   50   16 o   16.049   4.6062   1.7476   1.2013  -0.1597   1.6067   7.4004   4.7616   9.6181   4.2498   22.479   8.1737 -12.86123 9.212494 
1 1 1    5   50   17 o   20.605   4.6839   5.3063   1.4346   5.6310   1.9200   4.3469   5.6740   22.110   4.4983   19.100   8.2172 3.009487 9.367841 
1 1 1    5   50   18 o   17.991   3.7193   3.6129   1.1005   5.0749   1.4131  -1.5329   4.9736   21.767   3.2460   14.214   6.6930 7.553312 7.438630 
1 1 1    5   50   19 o   10.229   4.5855  -0.2642   1.9446  -0.2642   1.9446  ?   ?    10.229   4.5855  ?   ?       ?      ? 
1 1 1    5   50   20 o   15.419   4.2123   2.1505   1.2700   3.1365   1.6712  -0.9708   5.2900   16.147   4.8152   14.690   6.9130 1.457221 8.424679 
1 1 1    5   50   21 o   15.469   4.3495   2.3412   1.4304   3.3116   1.9937  -0.1229   5.0627   16.249   5.3232   14.688   6.8800 1.560817 8.698925 
1 1 1    5   50   22 o   15.347   5.2724   2.9215   1.9569   2.9215   1.9569  ?   ?    15.347   5.2724  ?   ?       ?      ? 
1 1 1    5   51    0 o   14.384   2.3279   2.1105   0.6697   2.1105   0.6697  ?   ?    14.384   2.3279  ?   ?       ?      ? 
1 1 1    5   51    1 o   12.052   2.9510   1.5575   0.7066   1.5575   0.7066  ?   ?    12.052   2.9510  ?   ?       ?      ? 
1 1 1    5   51    2 o   23.384   1.9311   5.5450   0.9032   5.5450   0.9032  ?   ?    23.384   1.9311  ?   ?       ?      ? 
1 1 1    5   51    3 o   14.706   3.0858   2.3194   0.8786   2.3194   0.8786  ?   ?    14.706   3.0858  ?   ?       ?      ? 
1 1 1    5   51    4 o   8.3041   3.4080   0.2918   0.9062   0.2918   0.9062  ?   ?    8.3041   3.4080  ?   ?       ?      ? 
1 1 1    5   51    5 o   13.105   4.2022   0.4686   0.9015   0.2427   1.1059   1.4653   4.8783   8.8831   3.7155   17.326   7.5384 -8.443126 8.404332 
1 1 1    5   51    6 o   16.575   4.1137   2.6432   0.8987   2.3501   1.1704   3.6127   3.8707   14.609   3.9225   18.541   7.2320 -3.932220 8.227302 
1 1 1    5   51    7 o   12.963   4.0421   0.5542   1.0138   0.7649   1.3117  -0.1628   4.4636   10.551   4.1836   15.374   6.9175 -4.822911 8.084244 
1 1 1    5   51    8 o   25.468   4.1260   7.0807   1.0504   6.5495   1.3855   8.7460   4.3438   25.177   2.7515   25.760   7.7797 -0.5834389 8.251942 
1 1 1    5   51    9 o   21.353   4.5557   4.1837   1.0141   2.4945   1.2872   10.457   4.7800   14.961   4.1559   27.746   8.1084 -12.78540 9.111402 
1 1 1    5   51   10 o   13.917   3.7523   1.1934   1.0083   2.4177   1.3210  -2.7556   4.2609   14.709   4.2510   13.125   6.1845 1.584077 7.504595 
1 1 1    5   51   11 o   39.660   3.7745   17.869   1.3004   17.910   1.7295   17.744   5.2408   41.898   2.0640   37.422   7.2614 4.475883 7.549051 
1 1 1    5   51   12 o   21.380   3.9955   5.6640   1.1218   6.9028   1.4531   1.4684   4.9213   25.781   2.8180   16.978   7.4777 8.803358 7.991036 
1 1 1    5   51   13 o   15.710   4.7339   1.8465   1.2267   1.0138   1.5821   4.7217   5.4620   11.546   4.5894   19.873   8.2812 -8.327146 9.467862 
1 1 1    5   51   14 o   12.744   4.0663   0.0578   1.2366   0.8540   1.6343  -2.4177   5.0811   11.299   4.5967   14.190   6.7089 -2.890894 8.132568 
1 1 1    5   51   15 o   24.304   4.4660   7.6921   1.3233   8.1807   1.7664   6.2331   5.2746   27.766   3.1808   20.842   8.3464 6.924150 8.932001 
1 1 1    5   51   16 o   13.736   4.4667   0.4845   1.3506  -0.3287   1.8094   2.8785   5.3268   9.8823   4.4268   17.590   7.7595 -7.707329 8.933419 
1 1 1    5   51   17 o   11.303   4.7524   0.7281   1.8248   0.7281   1.8248  ?   ?    11.303   4.7524  ?   ?       ?      ? 
1 1 1    5   51   18 o   10.798   4.7641   0.0492   2.0091   0.0492   2.0091  ?   ?    10.798   4.7641  ?   ?       ?      ? 
1 1 1    5   51   19 o   9.1491   4.2762  -1.1858   1.9323  -1.1858   1.9323  ?   ?    9.1491   4.2762  ?   ?       ?      ? 
1 1 1    5   51   20 o   11.984   4.9860   1.0598   1.9753   1.0598   1.9753  ?   ?    11.984   4.9860  ?   ?       ?      ? 
1 1 1    5   51   21 o   17.112   5.2473   3.7478   1.9661   3.7478   1.9661  ?   ?    17.112   5.2473  ?   ?       ?      ? 
1 1 1    5   52    0 o   13.598   2.4872   1.9538   0.6513   1.9538   0.6513  ?   ?    13.598   2.4872  ?   ?       ?      ? 
1 1 1    5   52    1 o   21.639   1.7320   4.7432   0.7496   4.7432   0.7496  ?   ?    21.639   1.7320  ?   ?       ?      ? 
1 1 1    5   52    2 o   17.404   2.4182   3.1058   0.8417   3.1058   0.8417  ?   ?    17.404   2.4182  ?   ?       ?      ? 
1 1 1    5   52    3 o   10.739   3.5214   1.1858   0.8724   1.1858   0.8724  ?   ?    10.739   3.5214  ?   ?       ?      ? 
1 1 1    5   52    4 o   19.372   2.3231   3.8431   0.9001   3.8431   0.9001  ?   ?    19.372   2.3231  ?   ?       ?      ? 
1 1 1    5   52    5 o   11.781   3.8301  -0.4188   1.1315  -0.3226   1.5882  -0.6574   3.9352   9.4486   4.1936   14.113   6.4102 -4.664069 7.660123 
1 1 1    5   52    6 o   15.644   4.2024   2.2243   0.9397   1.7971   1.2288   3.6127   3.9936   12.928   4.1772   18.359   7.2934 -5.430187 8.404892 
1 1 1    5   52    7 o   25.192   4.1174   7.9596   1.0620   8.5647   1.3978   6.0457   4.4206   28.860   2.4216   21.523   7.8707 7.337313 8.234819 
1 1 1    5   52    8 o   12.914   4.2077  -0.0784   1.2335   0.0000   1.6343  -0.3195   5.0289   10.023   4.3622   15.804   7.1965 -5.780340 8.415341 
1 1 1    5   52    9 o   24.059   4.4836   5.7207   1.1329   3.8676   1.4807   11.757   4.8230   18.623   4.0867   29.495   7.9819 -10.87149 8.967278 
1 1 1    5   52   10 o   11.265   3.6868  -1.5675   1.3462  -0.0184   2.0521  -4.5220   3.9137   11.039   4.8454   11.492   5.5581 -0.4527998 7.373644 
1 1 1    5   52   11 o   23.950   4.2215   7.6236   1.2255   8.7890   1.6036   3.8461   5.1978   29.043   2.7607   18.857   7.9789 10.18621 8.442993 
1 1 1    5   52   12 o   23.532   4.6601   6.0688   1.2150   4.4636   1.6097   11.010   4.9551   19.832   4.1883   27.233   8.3261 -7.401281 9.320210 
1 1 1    5   52   13 o   15.230   4.1696   2.0468   1.1554   2.6880   1.5268   0.0522   4.7493   15.247   4.6138   15.213   6.9466 0.3337669E-01 8.339211 
1 1 1    5   52   14 o   27.295   4.4854   10.856   1.4370   12.494   1.8862   5.6187   6.0334   34.537   2.7307   20.053   8.5450 14.48379 8.970730 
1 1 1    5   52   15 o   18.632   4.9924   4.2301   1.8985   4.2301   1.8985  ?   ?    18.632   4.9924  ?   ?       ?      ? 
1 1 1    5   52   16 o   11.625   4.7678   0.9646   1.7725   0.9646   1.7725  ?   ?    11.625   4.7678  ?   ?       ?      ? 
1 1 1    5   52   17 o   11.364   4.5936   1.0015   1.6189   1.0015   1.6189  ?   ?    11.364   4.5936  ?   ?       ?      ? 
1 1 1    5   52   18 o   10.940   4.6691   0.5714   1.8063   0.5714   1.8063  ?   ?    10.940   4.6691  ?   ?       ?      ? 
1 1 1    5   52   19 o   10.570   4.6680   0.1198   1.9354   0.1198   1.9354  ?   ?    10.570   4.6680  ?   ?       ?      ? 
1 1 1    5   52   20 o   9.0136   4.2909  -1.7265   2.1105  -1.7265   2.1105  ?   ?    9.0136   4.2909  ?   ?       ?      ? 
1 1 1    5   53    0 o   9.8094   2.8910   1.0199   0.6052   1.0199   0.6052  ?   ?    9.8094   2.8910  ?   ?       ?      ? 
1 1 1    5   53    1 o   11.961   3.0776   1.5514   0.7404   1.5514   0.7404  ?   ?    11.961   3.0776  ?   ?       ?      ? 
1 1 1    5   53    2 o   17.396   2.4723   3.1150   0.8602   3.1150   0.8602  ?   ?    17.396   2.4723  ?   ?       ?      ? 
1 1 1    5   53    3 o   28.081   1.7886   8.0056   1.0045   8.0056   1.0045  ?   ?    28.081   1.7886  ?   ?       ?      ? 
1 1 1    5   53    4 f   8.7347   3.4960   0.4608   0.9247   0.4608   0.9247  ?   ?    8.7347   3.4960  ?   ?       ?      ? 
1 1 1    5   53    5 o   15.576   3.4893   2.6573   1.0598   2.6573   1.0598  ?   ?    15.576   3.4893  ?   ?       ?      ? 
1 1 1    5   53    6 o   17.085   3.3951   2.9629   0.9154   4.6295   1.1489  -3.5697   4.5035   21.137   2.7178   13.032   6.2226 8.104804 6.790229 
1 1 1    5   53    7 o   16.221   4.0503   2.3781   1.0767   3.3546   1.3609  -1.3210   5.1548   17.304   4.0078   15.138   7.0398 2.166672 8.100698 
1 1 1    5   53    8 f   18.823   3.4072   4.1607   1.0657   6.2853   1.4715  -1.4193   3.8646   24.470   3.0067   13.176   6.1153 11.29370 6.814475 
1 1 1    5   53    9 o   13.266   3.7340   0.8313   0.9761   2.0797   1.2319  -3.9322   4.7002   13.624   4.1487   12.908   6.2095 0.7157068 7.467917 
1 1 1    5   53   10 o   19.628   3.7561   4.4721   1.2490   6.6478   1.6497  -2.3101   5.1425   24.986   3.3012   14.270   6.7480 10.71575 7.512182 
1 1 1    5   53   11 o   23.602   4.6259   6.8136   1.2408   6.4911   1.6005   7.9258   5.5204   24.697   3.2403   22.506   8.6659 2.190840 9.251852 
1 1 1    5   53   12 o   14.474   3.5994   0.9592   1.1727   3.5727   1.5667  -6.8198   4.6633   17.486   4.4640   11.461   5.6476 6.025052 7.198752 
1 1 1    5   53   13 o   10.035   3.2021  -0.4276   0.9190   0.3164   1.3947  -1.8647   2.6941   9.6574   4.1116   10.413   4.9101 -0.7560711 6.404204 
1 1 1    5   53   14 o   15.586   4.4993   2.3054   1.2591   2.4238   1.6282   1.9016   5.5542   14.437   4.8105   16.734   7.6048 -2.296628 8.998549 
1 1 1    5   53   15 o   16.650   4.8894   2.8355   1.4038   1.4500   1.8924   6.8168   5.4374   12.640   5.0208   20.661   8.3915 -8.020304 9.778840 
1 1 1    5   53   16 o   8.9278   4.2138  -1.5944   1.9937  -1.5944   1.9937  ?   ?    8.9278   4.2138  ?   ?       ?      ? 
1 1 1    5   53   17 o   9.9055   4.5523  -0.7557   2.0767  -0.7557   2.0767  ?   ?    9.9055   4.5523  ?   ?       ?      ? 
1 1 1    5   53   18 o   15.970   5.2489   3.2256   1.9384   3.2256   1.9384  ?   ?    15.970   5.2489  ?   ?       ?      ? 
1 1 1    5   54    0 o   12.308   3.2292   1.6558   0.8049   1.6558   0.8049  ?   ?    12.308   3.2292  ?   ?       ?      ? 
1 1 1    5   54    1 o   10.686   3.1067   1.2288   0.7035   1.2288   0.7035  ?   ?    10.686   3.1067  ?   ?       ?      ? 
1 1 1    5   54    2 o   15.377   2.7897   2.5313   0.8264   2.5313   0.8264  ?   ?    15.377   2.7897  ?   ?       ?      ? 
1 1 1    5   54    3 o   14.962   3.2627   2.4515   0.9492   2.4515   0.9492  ?   ?    14.962   3.2627  ?   ?       ?      ? 
1 1 1    5   54    4 o   10.077   3.6349   0.9615   0.9400   0.9615   0.9400  ?   ?    10.077   3.6349  ?   ?       ?      ? 
1 1 1    5   54    5 o   8.5446   3.4942   0.3717   0.9492   0.3717   0.9492  ?   ?    8.5446   3.4942  ?   ?       ?      ? 
1 1 1    5   54    6 o   11.328   3.7578  -1.0381   1.2623  -0.6298   1.8309  -1.9446   4.0643   9.6333   4.3748   13.022   6.1111 -3.388916 7.515635 
1 1 1    5   54    7 o   14.531   4.1486   1.7989   1.0211   1.8371   1.3332   1.6742   4.3622   12.972   4.3531   16.090   7.0636 -3.118654 8.297205 
1 1 1    5   54    8 o   15.387   3.8791   2.3739   0.9570   2.8262   1.2595   0.9431   3.9844   15.767   3.9891   15.008   6.6540 0.7588615 7.758128 
1 1 1    5   54    9 o   15.699   4.6674   2.1755   1.1927   1.7203   1.5084   3.8953   5.6986   12.800   4.6057   18.598   8.1195 -5.797704 9.334802 
1 1 1    5   54   10 o   19.244   4.4572   3.9820   1.0531   2.4361   1.4039   8.6231   4.2148   14.486   4.4324   24.003   7.7344 -9.517002 8.914462 
1 1 1    5   54   11 o   22.381   3.3148   5.4067   1.4838   5.4067   1.4838  ?   ?    22.381   3.3148  ?   ?       ?      ? 
1 1 1    5   54   12 o   11.495   4.7468   0.8847   1.7695   0.8847   1.7695  ?   ?    11.495   4.7468  ?   ?       ?      ? 
1 1 1    5   54   13 o   21.087   4.2500   5.1395   1.7295   5.1395   1.7295  ?   ?    21.087   4.2500  ?   ?       ?      ? 
1 1 1    5   54   14 o   11.823   3.4512   0.8890   0.9701   1.6527   1.6957  -0.1321   2.2671   12.656   4.8223   10.991   4.9385 1.665001 6.902402 
1 1 1    5   54   15 o   14.462   5.3721   2.4392   2.0705   2.4392   2.0705  ?   ?    14.462   5.3721  ?   ?       ?      ? 
1 1 1    5   54   16 o   12.517   4.8611   1.5882   1.7449   1.5882   1.7449  ?   ?    12.517   4.8611  ?   ?       ?      ? 
1 1 1    5   54   17 f   13.567   4.8109   2.1873   1.6404   2.1873   1.6404  ?   ?    13.567   4.8109  ?   ?       ?      ? 
1 1 1    5   55    0 o   11.901   5.0214   0.7250   2.0490   0.7250   2.0490  ?   ?    11.901   5.0214  ?   ?       ?      ? 
1 1 1    5   55    1 o   18.477   1.7956   3.4806   0.6636   3.4806   0.6636  ?   ?    18.477   1.7956  ?   ?       ?      ? 
1 1 1    5   55    2 o   14.523   2.8841   2.2825   0.8079   2.2825   0.8079  ?   ?    14.523   2.8841  ?   ?       ?      ? 
1 1 1    5   55    3 o   10.545   3.5337   1.1581   0.8786   1.1581   0.8786  ?   ?    10.545   3.5337  ?   ?       ?      ? 
1 1 1    5   55    4 f   8.0706   3.4121   0.1690   0.9492   0.1690   0.9492  ?   ?    8.0706   3.4121  ?   ?       ?      ? 
1 1 1    5   55    5 o   8.6649   3.6046   0.3195   1.0322   0.3195   1.0322  ?   ?    8.6649   3.6046  ?   ?       ?      ? 
1 1 1    5   55    6 o   13.056   3.8759   1.9200   1.0844   1.9200   1.0844  ?   ?    13.056   3.8759  ?   ?       ?      ? 
1 1 1    5   55    7 o   13.789   4.2676   2.1873   1.2964   2.1873   1.2964  ?   ?    13.789   4.2676  ?   ?       ?      ? 
1 1 1    5   55    8 o   9.9117   4.3789  -0.0430   1.7050  -0.0430   1.7050  ?   ?    9.9117   4.3789  ?   ?       ?      ? 
1 1 1    5   55    9 o   11.935   3.6284   0.1358   1.1167   1.4868   1.6097  -2.9245   3.6465   12.332   4.6986   11.537   5.5303 0.7946911 7.256778 
1 1 1    5   55   10 o   16.005   4.9662   3.0751   1.7541   3.0751   1.7541  ?   ?    16.005   4.9662  ?   ?       ?      ? 
1 1 1    5   55   11 o   10.659   4.7922  -0.2304   2.1381  -0.2304   2.1381  ?   ?    10.659   4.7922  ?   ?       ?      ? 
1 1 1    5   55   12 o   8.5684   4.1872  -3.4591   2.3808  -3.4591   2.3808  ?   ?    8.5684   4.1872  ?   ?       ?      ? 
1 1 1    5   55   13 o   10.965   4.6993   0.5437   1.8432   0.5437   1.8432  ?   ?    10.965   4.6993  ?   ?       ?      ? 
1 1 1    5   55   14 o   8.6358   2.8454  -0.9661   0.8170  -1.9231   2.1258  -0.3686   1.3271   8.9565   4.2762   8.3150   3.7549 0.6415119 5.690835 
1 1 1    5   55   15 o   12.298   3.4851   1.4057   0.9354   1.9814   1.8801   0.8356   1.8616   13.288   5.0734   11.309   4.7796 1.978464 6.970238 
1 1 1    5   56    0 o   11.158   4.7502   0.5806   1.8616   0.5806   1.8616  ?   ?    11.158   4.7502  ?   ?       ?      ? 
1 1 1    5   56    1 o   14.768   5.3807   2.5190   2.0644   2.5190   2.0644  ?   ?    14.768   5.3807  ?   ?       ?      ? 
1 1 1    5   56    2 o   10.954   3.3184   1.3179   0.7895   1.3179   0.7895  ?   ?    10.954   3.3184  ?   ?       ?      ? 
1 1 1    5   56    3 o   7.1589   3.3536  -0.9769   1.2042  -0.9769   1.2042  ?   ?    7.1589   3.3536  ?   ?       ?      ? 
1 1 1    5   56    4 o   8.1090   3.7249  -0.7311   1.3885  -0.7311   1.3885  ?   ?    8.1090   3.7249  ?   ?       ?      ? 
1 1 1    5   56    5 o   14.014   4.1433   2.2548   1.2411   2.2548   1.2411  ?   ?    14.014   4.1433  ?   ?       ?      ? 
1 1 1    5   56    6 o   8.4936   3.8265  -0.4024   1.3701  -0.4024   1.3701  ?   ?    8.4936   3.8265  ?   ?       ?      ? 
1 1 1    5   56    7 o   8.5656   3.9193  -0.7004   1.5206  -0.7004   1.5206  ?   ?    8.5656   3.9193  ?   ?       ?      ? 
1 1 1    5   56    8 o   15.060   4.8324   2.7187   1.6466   2.7187   1.6466  ?   ?    15.060   4.8324  ?   ?       ?      ? 
1 1 1    5   56    9 o   9.5662   4.4842  -1.3455   2.1658  -1.3455   2.1658  ?   ?    9.5662   4.4842  ?   ?       ?      ? 
1 1 1    5   56   10 o   25.528   3.5741   7.1762   1.8248   7.1762   1.8248  ?   ?    25.528   3.5741  ?   ?       ?      ? 
1 1 1    5   56   11 o   11.996   5.4809  -0.3471   2.9614  -0.3471   2.9614  ?   ?    11.996   5.4809  ?   ?       ?      ? 
1 1 1    5   56   12 o   7.8718   3.8521  -3.1212   2.0337  -3.1212   2.0337  ?   ?    7.8718   3.8521  ?   ?       ?      ? 
1 1 1    5   56   13 f   10.837   4.9593  -0.4362   2.4361  -0.4362   2.4361  ?   ?    10.837   4.9593  ?   ?       ?      ? 
1 1 1    5   57    0 o   10.121   4.5625  -0.3471   1.9507  -0.3471   1.9507  ?   ?    10.121   4.5625  ?   ?       ?      ? 
1 1 1    5   57    1 o   14.668   5.5957   2.4177   2.2856   2.4177   2.2856  ?   ?    14.668   5.5957  ?   ?       ?      ? 
1 1 1    5   57    2 o   9.0525   4.0252  -0.1905   1.4715  -0.1905   1.4715  ?   ?    9.0525   4.0252  ?   ?       ?      ? 
1 1 1    5   57    3 o   12.011   3.7645   1.6189   1.0045   1.6189   1.0045  ?   ?    12.011   3.7645  ?   ?       ?      ? 
1 1 1    5   57    4 o   10.538   3.9828   1.0445   1.1489   1.0445   1.1489  ?   ?    10.538   3.9828  ?   ?       ?      ? 
1 1 1    5   57    5 o   9.5448   4.1034   0.2580   1.4131   0.2580   1.4131  ?   ?    9.5448   4.1034  ?   ?       ?      ? 
1 1 1    5   57    6 o   11.636   4.3722   1.3609   1.3793   1.3609   1.3793  ?   ?    11.636   4.3722  ?   ?       ?      ? 
1 1 1    5   57    7 o   8.1741   3.8863  -1.6067   1.7265  -1.6067   1.7265  ?   ?    8.1741   3.8863  ?   ?       ?      ? 
1 1 1    5   57    8 o   13.960   4.7998   2.2948   1.6220   2.2948   1.6220  ?   ?    13.960   4.7998  ?   ?       ?      ? 
1 1 1    5   57    9 o   15.498   5.0755   2.9860   1.8125   2.9860   1.8125  ?   ?    15.498   5.0755  ?   ?       ?      ? 
1 1 1    5   57   10 o   10.613   4.3591   0.8264   1.4838   0.8264   1.4838  ?   ?    10.613   4.3591  ?   ?       ?      ? 
1 1 1    5   58    0 o   8.7400   4.2610  -3.2993   2.4177  -3.2993   2.4177  ?   ?    8.7400   4.2610  ?   ?       ?      ? 
1 1 1    5   58    1 o   6.5341   3.2726  -4.7339   1.8524  -4.7339   1.8524  ?   ?    6.5341   3.2726  ?   ?       ?      ? 
1 1 1    5   58    2 o   16.453   5.9553   3.4990   2.5252   3.4990   2.5252  ?   ?    16.453   5.9553  ?   ?       ?      ? 
1 1 1    5   58    3 o   10.098   4.7608  -1.6558   2.5313  -1.6558   2.5313  ?   ?    10.098   4.7608  ?   ?       ?      ? 
1 1 1    5   58    4 o   17.274   5.5895   3.8861   2.1995   3.8861   2.1995  ?   ?    17.274   5.5895  ?   ?       ?      ? 
1 1 1    5   58    5 f   13.182   5.2993   1.7388   2.1381   1.7388   2.1381  ?   ?    13.182   5.2993  ?   ?       ?      ? 
1 1 1    5   58    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   58    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    0 o  121.618   1.7690  148.018   4.3008  148.018   4.3008  148.018   4.3008  121.618   1.7690  121.618   1.7690 0.000000 0.000000 
1 1 1    6    0    1 o   23.630   1.1696   5.6248   0.5499   5.6248   0.5499   5.6248   0.5499   23.630   1.1696   23.630   1.1696 0.000000 0.000000 
1 1 1    6    0    2 o  359.952   6.3070  1298.41   45.373  1298.41   45.373  1298.41   45.373  359.952   6.3070  359.952   6.3070 0.000000 0.000000 
1 1 1    6    0    3 o  156.003   2.3652  243.579   7.3759  243.579   7.3759  243.579   7.3759  156.003   2.3652  156.003   2.3652 0.000000 0.000000 
1 1 1    6    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    5 o  180.941   2.6668  327.668   9.6461  327.668   9.6461  327.668   9.6461  180.941   2.6668  180.941   2.6668 0.000000 0.000000 
1 1 1    6    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    7 o  262.097   3.4525  687.455   18.091  687.455   18.091  687.455   18.091  262.097   3.4525  262.097   3.4525 0.000000 0.000000 
1 1 1    6    0    8 o  258.532   3.4871  668.878   18.023  668.878   18.023  668.878   18.023  258.532   3.4871  258.532   3.4871 0.000000 0.000000 
1 1 1    6    0    9 o   35.314   1.3000   12.521   0.9155   12.521   0.9155   12.521   0.9155   35.314   1.3000   35.314   1.3000 0.000000 0.000000 
1 1 1    6    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   12 o  352.654   4.3854  1244.56   30.920  1244.56   30.920  1244.56   30.920  352.654   4.3854  352.654   4.3854 0.000000 0.000000 
1 1 1    6    0   13 o   97.711   2.8143   95.723   5.4897   95.723   5.4897   95.723   5.4897   97.711   2.8143   97.711   2.8143 0.000000 0.000000 
1 1 1    6    0   14 f  138.298   2.0713  191.407   5.7262  191.407   5.7262  191.407   5.7262  138.298   2.0713  138.298   2.0713 0.000000 0.000000 
1 1 1    6    0   15 o   28.892   1.9916   8.4664   1.1397   8.4664   1.1397   8.4664   1.1397   28.892   1.9916   28.892   1.9916 0.000000 0.000000 
1 1 1    6    0   16 o   51.147   1.4591   26.226   1.4899   26.226   1.4899   26.226   1.4899   51.147   1.4591   51.147   1.4591 0.000000 0.000000 
1 1 1    6    0   17 o  296.967   4.1474  882.978   24.622  882.978   24.622  882.978   24.622  296.967   4.1474  296.967   4.1474 0.000000 0.000000 
1 1 1    6    0   18 o  182.401   2.6404  333.029   9.6276  333.029   9.6276  333.029   9.6276  182.401   2.6404  182.401   2.6404 0.000000 0.000000 
1 1 1    6    0   19 o  192.259   2.6767  370.007   10.288  370.007   10.288  370.007   10.288  192.259   2.6767  192.259   2.6767 0.000000 0.000000 
1 1 1    6    0   20 o   54.287   1.5988   29.553   1.7326   29.553   1.7326   29.553   1.7326   54.287   1.5988   54.287   1.5988 0.000000 0.000000 
1 1 1    6    0   21 o   66.303   1.5680   44.043   2.0767   44.043   2.0767   44.043   2.0767   66.303   1.5680   66.303   1.5680 0.000000 0.000000 
1 1 1    6    0   22 o  143.598   2.4790  206.478   7.1147  206.478   7.1147  206.478   7.1147  143.598   2.4790  143.598   2.4790 0.000000 0.000000 
1 1 1    6    0   23 o  260.576   3.4538  680.073   17.993  680.073   17.993  680.073   17.993  260.576   3.4538  260.576   3.4538 0.000000 0.000000 
1 1 1    6    0   24 o  332.313   4.1554  1106.72   27.608  1106.72   27.608  1106.72   27.608  332.313   4.1554  332.313   4.1554 0.000000 0.000000 
1 1 1    6    0   25 o  177.719   2.8079  316.388   9.9748  316.388   9.9748  316.388   9.9748  177.719   2.8079  177.719   2.8079 0.000000 0.000000 
1 1 1    6    0   26 o   44.055   2.7521   19.658   2.4054   19.658   2.4054   19.658   2.4054   44.055   2.7521   44.055   2.7521 0.000000 0.000000 
1 1 1    6    0   27 o  175.302   2.5185  307.956   8.8258  307.956   8.8258  307.956   8.8258  175.302   2.5185  175.302   2.5185 0.000000 0.000000 
1 1 1    6    0   28 f  112.252   1.8827  126.244   4.2240  126.244   4.2240  126.244   4.2240  112.252   1.8827  112.252   1.8827 0.000000 0.000000 
1 1 1    6    0   29 o   31.375   2.2810   10.018   1.4162   10.018   1.4162   10.018   1.4162   31.375   2.2810   31.375   2.2810 0.000000 0.000000 
1 1 1    6    0   30 o  112.553   2.1033  127.070   4.7309  127.070   4.7309  127.070   4.7309  112.553   2.1033  112.553   2.1033 0.000000 0.000000 
1 1 1    6    0   31 o   44.622   1.7615   20.039   1.5667   20.039   1.5667   20.039   1.5667   44.622   1.7615   44.622   1.7615 0.000000 0.000000 
1 1 1    6    0   32 o   5.7235   3.9758  -1.0537   1.4961  -1.0537   1.4961  -1.0537   1.4961   5.7235   3.9758   5.7235   3.9758 0.000000 0.000000 
1 1 1    6    0   33 o   8.0201   4.6069   0.8571   1.1581   0.8571   1.1581   0.8571   1.1581   8.0201   4.6069   8.0201   4.6069 0.000000 0.000000 
1 1 1    6    0   34 o   59.438   1.9843   35.580   2.3531   35.580   2.3531   35.580   2.3531   59.438   1.9843   59.438   1.9843 0.000000 0.000000 
1 1 1    6    0   35 o   5.7067   3.9974  -1.3640   1.6159  -1.3640   1.6159  -1.3640   1.6159   5.7067   3.9974   5.7067   3.9974 0.000000 0.000000 
1 1 1    6    0   36 o   97.446   2.2251   95.773   4.3315   95.773   4.3315   95.773   4.3315   97.446   2.2251   97.446   2.2251 0.000000 0.000000 
1 1 1    6    0   37 o   27.033   3.5381   7.5909   1.9077   7.5909   1.9077   7.5909   1.9077   27.033   3.5381   27.033   3.5381 0.000000 0.000000 
1 1 1    6    0   38 o   4.6445   3.3996  -3.1488   1.6773  -3.1488   1.6773  -3.1488   1.6773   4.6445   3.3996   4.6445   3.3996 0.000000 0.000000 
1 1 1    6    0   39 o   10.649   5.6713   1.8002   1.6189   1.8002   1.6189   1.8002   1.6189   10.649   5.6713   10.649   5.6713 0.000000 0.000000 
1 1 1    6    0   40 o   9.3297   5.4080   1.2749   1.6159   1.2749   1.6159   1.2749   1.6159   9.3297   5.4080   9.3297   5.4080 0.000000 0.000000 
1 1 1    6    0   41 o   75.444   2.5739   58.325   3.8738   58.325   3.8738   58.325   3.8738   75.444   2.5739   75.444   2.5739 0.000000 0.000000 
1 1 1    6    0   42 o   53.367   2.4926   29.282   2.6481   29.282   2.6481   29.282   2.6481   53.367   2.4926   53.367   2.4926 0.000000 0.000000 
1 1 1    6    0   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1    0 o  213.888   2.0671  452.982   6.1430  501.759   14.180  415.703   10.838  223.932   3.1662  203.844   2.6584 20.08751 4.134251 
1 1 1    6    1    1 o  401.302   7.0377  1615.27   56.485  1615.27   56.485  ?   ?   401.302   7.0377  ?   ?       ?      ? 
1 1 1    6    1    2 o  202.090   1.9446  406.800   5.5263  379.806   10.242  438.432   12.002  194.845   2.6282  209.336   2.8668 -14.49019 3.889215 
1 1 1    6    1    3 o  428.809   7.4832  1844.91   64.177  1844.91   64.177  ?   ?   428.809   7.4832  ?   ?       ?      ? 
1 1 1    6    1    4 o  137.459   1.5609  189.003   3.0343  188.793   6.0979  189.210   6.0395  137.383   2.2193  137.535   2.1956 -0.1523438 3.121888 
1 1 1    6    1    5 o  415.542   3.5934  1728.61   21.110  1755.38   43.020  1702.82   41.450  418.694   5.1374  412.390   5.0256 6.304047 7.186807 
1 1 1    6    1    6 o  400.668   3.5049  1600.57   19.787  1763.19   42.384  1458.17   37.113  419.672   5.0497  381.664   4.8620 38.00711 7.009868 
1 1 1    6    1    7 o  103.213   1.1991  103.651   1.7077   80.489   2.9215  136.237   4.1103   89.712   1.6283  116.714   1.7609 -27.00243 2.398300 
1 1 1    6    1    8 o  519.619   8.6673   0.0000   0.0000  ?   ?   2706.38   90.074  ?   ?   519.619   8.6673      ?      ? 
1 1 1    6    1    9 o  382.432   3.4228  1461.86   18.417  1436.28   34.612  1490.95   39.362  378.873   4.5678  385.990   5.0988 -7.116608 6.845590 
1 1 1    6    1   10 o  393.377   3.4293  1535.72   18.892  1392.55   34.188  1712.55   42.225  373.065   4.5821  413.688   5.1034 -40.62265 6.858605 
1 1 1    6    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   12 o  383.536   3.4429  1471.63   18.643  1461.46   36.004  1482.54   38.664  382.171   4.7104  384.901   5.0226 -2.729889 6.885838 
1 1 1    6    1   13 o  327.282   3.5996  1073.33   16.148  1081.61   28.305  1062.34   37.598  328.789   4.3045  325.775   5.7706 3.013184 7.199179 
1 1 1    6    1   14 o   58.282   1.0678   31.243   0.8102   17.587   1.2626   55.698   2.2610   41.935   1.5054   74.628   1.5148 -32.69292 2.135639 
1 1 1    6    1   15 o   69.927   1.1135   49.107   1.0947   53.576   2.1443   44.446   2.2364   73.192   1.4648   66.663   1.6774 6.528542 2.226968 
1 1 1    6    1   16 o  105.809   1.3052  111.822   1.9503  120.410   4.0520  103.852   3.7601  109.720   1.8465  101.897   1.8451 7.822899 2.610321 
1 1 1    6    1   17 o  236.535   2.3710  560.217   7.9258  536.257   15.852  584.177   15.852  231.470   3.4241  241.600   3.2805 -10.12961 4.741975 
1 1 1    6    1   18 o  202.473   2.2033  410.507   6.3033  434.359   12.712  387.047   12.503  208.313   3.0512  196.633   3.1793 11.68015 4.406519 
1 1 1    6    1   19 o   58.492   1.1523   33.997   0.9474   39.226   2.0644   29.562   1.7510   62.621   1.6483   54.362   1.6105 8.258423 2.304502 
1 1 1    6    1   20 f  276.360   2.5776  765.016   10.066  760.550   19.630  769.717   20.659  275.543   3.5621  277.176   3.7267 -1.632965 5.155270 
1 1 1    6    1   21 o   14.309   2.6651   2.0973   0.5694   3.0075   1.1704   1.2349   1.1090   17.005   3.5566   11.614   3.9701 5.391607 5.330208 
1 1 1    6    1   22 o  117.202   1.5775  137.627   2.6101  144.522   5.1610  130.572   5.2808  120.178   2.1472  114.225   2.3116 5.953140 3.154968 
1 1 1    6    1   23 o   92.298   1.1832   84.116   1.5241   72.991   2.7095   98.421   3.4836   85.415   1.5861   99.180   1.7562 -13.76453 2.366421 
1 1 1    6    1   24 o   58.551   1.2723   33.290   1.0251   26.026   1.7388   43.724   2.4975   51.001   1.7046   66.101   1.8892 -15.09959 2.544563 
1 1 1    6    1   25 o  104.652   1.3798  109.569   2.0380  111.096   4.2486  108.162   3.9168  105.349   2.0164  103.955   1.8839 1.393600 2.759542 
1 1 1    6    1   26 o  137.694   1.6771  189.031   3.2490  206.386   7.0441  174.173   6.0303  143.523   2.4540  131.864   2.2866 11.65881 3.354170 
1 1 1    6    1   27 o   79.344   1.3121   63.104   1.4707   59.812   2.9460   66.386   2.9368   77.272   1.9063   81.415   1.8036 -4.143196 2.624299 
1 1 1    6    1   28 o   40.703   1.3826   16.578   0.7905   17.000   1.7080   16.214   1.4715   41.179   2.0739   40.227   1.8290 0.9523125 2.765206 
1 1 1    6    1   29 o   65.093   1.3270   42.477   1.1970   42.449   2.1443   42.513   2.7095   65.088   1.6472   65.098   2.0811 -0.1059723E-01 2.654097 
1 1 1    6    1   30 o   27.756   1.9934   7.8114   0.7292   7.5172   1.8340   8.0056   1.2104   27.277   3.3617   28.235   2.1434 -0.9578018 3.986884 
1 1 1    6    1   31 o  109.052   1.3165  119.290   2.0284  115.504   3.9291  123.331   4.1933  107.272   1.8314  110.833   1.8917 -3.561340 2.632958 
1 1 1    6    1   32 o   92.031   1.5682   85.152   2.0366   87.070   4.2609   83.396   3.9014   93.004   2.2907   91.058   2.1423 1.945839 3.136349 
1 1 1    6    1   33 o   12.455   2.9235   1.5023   0.6089   1.8371   1.2012   1.1581   1.2349   13.358   4.1025   11.551   4.1663 1.806574 5.847080 
1 1 1    6    1   34 o   40.362   1.7775   16.389   1.0090   14.319   1.8708   18.813   2.1903   37.617   2.4867   43.107   2.5406 -5.490299 3.555003 
1 1 1    6    1   35 o   35.318   1.7565   12.683   0.8747   11.674   1.7603   13.680   1.7388   33.895   2.5966   36.741   2.3662 -2.846287 3.513042 
1 1 1    6    1   36 o   49.402   1.5732   24.741   1.0987   25.762   2.2364   23.756   2.1596   50.405   2.2185   48.399   2.2311 2.006023 3.146305 
1 1 1    6    1   37 o   39.413   1.6602   15.820   0.9231   15.879   1.9261   15.765   1.7725   39.455   2.4409   39.372   2.2510 0.8358002E-01 3.320433 
1 1 1    6    1   38 o   48.936   1.8115   24.567   1.2487   24.186   2.3654   24.994   2.6450   48.596   2.4338   49.276   2.6839 -0.6796951 3.623037 
1 1 1    6    1   39 o   16.493   3.5347   3.1181   0.8952   3.2164   1.7142   3.0106   1.8739   16.750   4.8430   16.236   5.1498 0.5140896 7.069302 
1 1 1    6    1   40 o   65.187   1.4648   43.506   1.3501   44.341   2.6941   42.667   2.7064   65.832   2.0462   64.541   2.0967 1.291222 2.929686 
1 1 1    6    1   41 o   22.526   3.3871   5.9188   1.0359   6.8936   2.3163   5.1302   1.8739   24.103   4.9747   20.948   4.5980 3.155123 6.774109 
1 1 1    6    1   42 o   25.354   2.6899   7.0519   0.9603   6.1962   1.8002   8.0302   2.0582   23.718   3.7950   26.989   3.8131 -3.271006 5.379717 
1 1 1    6    1   43 o   16.444   7.1910   0.0000   0.0000  ?   ?    3.0382   4.4851  ?   ?    16.444   7.1910      ?      ? 
1 1 1    6    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2    1 o  274.882   2.4562  749.706   9.4449  834.453   21.218  681.719   17.022  288.751   3.6742  261.013   3.2607 27.73737 4.912417 
1 1 1    6    2    2 o  438.716   5.3304  1913.09   32.559  2112.71   74.517  1758.19   57.824  458.728   8.1222  418.704   6.9051 40.02356 10.66071 
1 1 1    6    2    3 o  155.805   1.6334  231.752   3.4298  313.906   8.9672  180.867   5.5542  177.140   2.5311  134.470   2.0652 42.67056 3.266727 
1 1 1    6    2    4 o  195.163   1.9079  378.569   5.2343  426.476   11.440  338.162   9.6491  206.469   2.7704  183.857   2.6241 22.61226 3.815897 
1 1 1    6    2    5 o  279.992   2.6396  783.442   10.431  813.600   21.863  755.923   19.950  285.133   3.8339  274.851   3.6292 10.28204 5.279158 
1 1 1    6    2    6 o  298.911   2.7337  894.315   11.550  875.565   23.320  912.715   22.886  295.802   3.9417  302.020   3.7889 -6.217743 5.467453 
1 1 1    6    2    7 o  376.395   3.3348  1416.34   17.718  1375.98   33.955  1460.38   37.051  370.802   4.5786  381.987   4.8498 -11.18500 6.669627 
1 1 1    6    2    8 o   65.512   1.0132   41.956   0.9193   55.124   2.1658   32.244   1.5974   74.243   1.4586   56.782   1.4066 17.46127 2.026340 
1 1 1    6    2    9 o  454.562   3.9712  2067.93   25.524  2004.14   50.556  2132.97   51.548  447.481   5.6489  461.644   5.5831 -14.16312 7.942395 
1 1 1    6    2   10 o  187.805   1.9314  353.118   5.1226  374.375   10.236  331.822   10.254  193.470   2.6453  182.141   2.8149 11.32916 3.862870 
1 1 1    6    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   12 o  310.839   2.7533  962.638   12.056  881.774   22.570  1055.37   25.882  296.886   3.8011  324.791   3.9843 -27.90500 5.506673 
1 1 1    6    2   13 o  463.733   3.9016  2151.17   25.570  2212.11   52.617  2093.56   49.742  470.112   5.5962  457.353   5.4380 12.75803 7.803194 
1 1 1    6    2   14 o  365.563   3.1544  1336.96   16.301  1281.35   32.056  1394.50   33.168  357.829   4.4793  373.296   4.4426 -15.46640 6.308796 
1 1 1    6    2   15 o  156.326   1.6697  244.447   3.6905  244.236   7.4650  244.654   7.2991  156.259   2.3887  156.393   2.3336 -0.1345825 3.339338 
1 1 1    6    2   16 o  146.723   1.6714  215.275   3.4671  208.060   6.8075  222.763   7.0656  144.219   2.3601  149.227   2.3674 -5.008484 3.342881 
1 1 1    6    2   17 o  199.673   2.0213  395.754   5.6517  360.053   10.230  439.827   12.629  189.698   2.6963  209.648   3.0120 -19.94983 4.042526 
1 1 1    6    2   18 o  236.178   2.4316  557.878   8.1115  537.083   15.630  580.313   16.862  231.614   3.3742  240.743   3.5021 -9.129761 4.863144 
1 1 1    6    2   19 o  192.805   2.0695  370.639   5.6209  404.137   12.064  341.416   10.525  200.924   3.0021  184.685   2.8493 16.23863 4.138983 
1 1 1    6    2   20 o   89.884   1.2820   80.798   1.6290   78.812   3.1918   82.867   3.3270   88.757   1.7981   91.011   1.8278 -2.254036 2.563957 
1 1 1    6    2   21 o  247.891   2.3651  615.447   8.2796  566.590   16.202  666.510   16.933  237.823   3.4063  257.959   3.2821 -20.13556 4.730187 
1 1 1    6    2   22 o  262.587   2.4878  690.439   9.2349  668.141   18.088  713.699   18.868  258.260   3.5019  266.915   3.5345 -8.655273 4.975529 
1 1 1    6    2   23 o  227.363   2.3401  516.921   7.5080  490.484   14.294  546.170   15.815  221.262   3.2301  233.464   3.3870 -12.20108 4.680284 
1 1 1    6    2   24 o  264.559   2.4864  701.614   9.2981  702.919   18.945  700.357   18.260  264.789   3.5774  264.328   3.4540 0.4602051 4.972723 
1 1 1    6    2   25 o  120.691   1.5062  144.777   2.5534  128.809   4.6848  163.906   5.6125  113.433   2.0650  127.949   2.1933 -14.51537 3.012429 
1 1 1    6    2   26 o  103.423   1.4924  107.016   2.1786  104.350   4.1779  109.922   4.5527  102.082   2.0463  104.764   2.1728 -2.681282 2.984754 
1 1 1    6    2   27 o  133.117   1.5386  177.609   2.8955  178.204   5.7078  176.996   5.8767  133.348   2.1402  132.886   2.2112 0.4621887 3.077297 
1 1 1    6    2   28 o  105.541   1.4170  111.151   2.1061  125.632   4.5189   98.510   3.9444  111.949   2.0183   99.134   1.9895 12.81464 2.833978 
1 1 1    6    2   29 o   30.588   1.9031   10.086   0.7263   12.374   1.2380   6.8383   1.7572   35.136   1.7617   26.040   3.3740 9.096062 3.806247 
1 1 1    6    2   30 o   49.686   1.4237   24.145   0.9751   30.354   2.3593   19.771   1.6620   54.979   2.1456   44.394   1.8718 10.58523 2.847358 
1 1 1    6    2   31 f   49.114   1.4086   24.404   0.9611   30.867   1.9937   18.389   1.8555   55.458   1.7975   42.770   2.1692 12.68842 2.817151 
1 1 1    6    2   32 o   26.826   2.2612   7.2930   0.8542   7.2253   1.7971   7.3544   1.6282   26.688   3.3669   26.963   3.0192 -0.2747822 4.522340 
1 1 1    6    2   33 o   53.348   1.2591   28.587   0.9495   27.958   1.8555   29.245   1.9446   52.751   1.7587   53.945   1.8024 -1.194271 2.518247 
1 1 1    6    2   34 o   46.114   1.6530   21.460   1.0766   20.441   2.0705   22.564   2.2426   44.983   2.3015   47.245   2.3733 -2.262829 3.305966 
1 1 1    6    2   35 o   28.094   2.2076   8.1559   0.8632   9.7597   1.7234   6.5464   1.7295   30.954   2.7838   25.233   3.4271 5.721210 4.415277 
1 1 1    6    2   36 o   70.397   1.4051   50.036   1.3965   47.739   2.6726   52.550   2.9245   68.724   1.9445   72.070   2.0290 -3.345528 2.810286 
1 1 1    6    2   37 o   17.402   2.9771   3.3682   0.7442   2.2487   1.5360   4.4206   1.4438   14.521   4.6681   20.283   3.6962 -5.761472 5.954273 
1 1 1    6    2   38 o   14.124   3.4116   1.5527   0.8438  -0.0645   1.3517   4.2394   2.2456   9.1340   3.9710   19.115   5.5485 -9.980541 6.823124 
1 1 1    6    2   39 o   53.545   1.7174   29.535   1.2971   27.353   2.6081   31.694   2.5805   51.510   2.5317   55.580   2.3214 -4.069511 3.434870 
1 1 1    6    2   40 o   47.989   1.6568   23.588   1.1182   27.138   2.4269   20.555   2.0736   51.303   2.3652   44.674   2.3208 6.629215 3.313673 
1 1 1    6    2   41 o   59.355   1.5938   36.265   1.3336   33.119   2.5129   39.822   2.8416   56.652   2.2178   62.058   2.2895 -5.405983 3.187559 
1 1 1    6    2   42 o   43.819   1.8750   20.069   1.1568   17.587   2.1688   22.905   2.4791   40.931   2.6494   46.707   2.6539 -5.776054 3.749973 
1 1 1    6    2   43 o   31.648   7.7451   0.0000   0.0000  ?   ?    15.265   4.8691  ?   ?    31.648   7.7451      ?      ? 
1 1 1    6    3    0 o  371.647   4.1239  1399.20   20.840  1484.42   36.692  1287.16   48.240  385.016   4.7650  358.277   6.7322 26.73917 8.247849 
1 1 1    6    3    1 o  300.080   2.6878  899.317   11.375  855.997   21.559  947.705   24.081  292.454   3.6859  307.705   3.9131 -15.25162 5.375696 
1 1 1    6    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3    3 o  239.126   2.2495  561.164   7.3739  650.450   17.944  498.874   12.518  254.948   3.5191  223.304   2.8030 31.64357 4.498953 
1 1 1    6    3    4 o   58.505   0.8295   33.056   0.6561   41.493   1.6835   27.666   1.0752   64.412   1.3068   52.597   1.0221 11.81507 1.659024 
1 1 1    6    3    5 o  427.311   5.3634  1830.90   32.411  1850.68   65.200  1811.36   64.447  429.605   7.5884  425.018   7.5817 4.587067 10.72689 
1 1 1    6    3    6 o   44.027   0.9336   17.885   0.5209   8.3313   0.8110   35.039   1.4561   28.863   1.4049   59.192   1.2300 -30.32934 1.867285 
1 1 1    6    3    7 o  249.630   2.4159  623.750   8.5216  604.182   17.219  642.923   16.871  245.749   3.5033  253.510   3.3276 -7.761749 4.831734 
1 1 1    6    3    8 o  436.358   3.7332  1905.83   23.035  1887.32   46.332  1924.12   45.810  434.247   5.3347  438.468   5.2238 -4.220123 7.466444 
1 1 1    6    3    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   10 o  350.228   3.1448  1227.48   15.571  1192.39   31.135  1262.58   31.150  345.217   4.5094  355.238   4.3844 -10.02127 6.289506 
1 1 1    6    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   12 o  348.207   3.0103  1212.78   14.803  1202.72   28.643  1223.54   30.634  346.719   4.1306  349.696   4.3801 -2.977478 6.020566 
1 1 1    6    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   14 o  323.255   2.8799  1041.70   13.112  969.092   24.542  1124.99   28.155  311.212   3.9430  335.298   4.1985 -24.08624 5.759727 
1 1 1    6    3   15 o  313.741   2.8339  983.092   12.550  908.749   23.998  1064.59   26.309  301.334   3.9820  326.147   4.0332 -24.81284 5.667766 
1 1 1    6    3   16 o  166.069   1.7478  273.438   4.0700  313.024   9.0532  241.106   7.3943  176.889   2.5590  155.249   2.3814 21.64061 3.495666 
1 1 1    6    3   17 o  146.962   1.7138  216.425   3.5448  246.976   7.2561  187.244   6.9304  157.122   2.3091  136.803   2.5330 20.31909 3.427506 
1 1 1    6    3   18 o  116.721   1.5687  136.251   2.5859  138.188   5.3545  134.443   5.0012  117.521   2.2781  115.921   2.1572 1.600014 3.137369 
1 1 1    6    3   19 o  201.767   2.2116  406.223   6.2877  379.687   11.806  436.460   13.452  194.748   3.0310  208.786   3.2215 -14.03818 4.423275 
1 1 1    6    3   20 o  130.856   1.4557  168.697   2.6519  144.872   4.6694  200.015   6.1379  120.332   1.9402  141.381   2.1707 -21.04893 2.911422 
1 1 1    6    3   21 o  217.557   2.1173  473.954   6.5142  475.898   13.016  472.006   13.041  218.004   2.9853  217.109   3.0032 0.8950806 4.234542 
1 1 1    6    3   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   23 o  270.513   2.4960  733.379   9.5469  711.441   18.917  755.730   19.274  266.426   3.5502  274.600   3.5094 -8.174744 4.991991 
1 1 1    6    3   24 o   59.939   1.3122   35.009   1.0858   27.691   1.8586   45.290   2.6112   52.606   1.7665   67.273   1.9408 -14.66699 2.624319 
1 1 1    6    3   25 o  153.657   1.7327  236.299   3.7616  243.311   7.7722  229.721   7.2899  155.861   2.4933  151.454   2.4066 4.407257 3.465317 
1 1 1    6    3   26 o  138.576   1.6320  192.606   3.1873  197.717   6.1440  187.097   6.6232  140.501   2.1865  136.651   2.4234 3.850006 3.263972 
1 1 1    6    3   27 o  105.918   1.4105  112.405   2.1106  112.275   4.3315  112.527   4.1165  105.854   2.0460  105.983   1.9420 -0.1292038 2.820928 
1 1 1    6    3   28 o  112.360   1.5047  125.690   2.3675  138.080   5.2808  115.621   4.2916  117.325   2.2505  107.396   1.9980 9.929718 3.009443 
1 1 1    6    3   29 f   85.749   1.2689   73.670   1.5364   80.130   3.1580   67.550   2.9921   89.411   1.7660   82.087   1.8225 7.324127 2.537807 
1 1 1    6    3   30 o  105.993   1.4442  113.082   2.1508  107.677   4.5189  117.992   4.1042  103.540   2.1822  108.445   1.8923 -4.905159 2.888381 
1 1 1    6    3   31 o   20.615   2.6835   4.5102   0.7194   4.9920   1.2319   3.8339   1.7295   22.247   2.7687   18.982   4.5977 3.264315 5.366993 
1 1 1    6    3   32 o   35.365   1.6063   12.634   0.7816   12.260   1.7879   12.924   1.3885   34.868   2.5638   35.863   1.9359 -0.9958496 3.212621 
1 1 1    6    3   33 o   36.018   1.4357   13.082   0.7279   11.397   1.4316   14.825   1.4807   33.643   2.1276   38.394   1.9283 -4.751530 2.871407 
1 1 1    6    3   34 o   32.998   2.1939   11.303   0.9930   8.2084   1.9876   14.392   1.9845   28.313   3.5100   37.684   2.6331 -9.370926 4.387873 
1 1 1    6    3   35 o   58.264   1.4640   34.337   1.2032   35.343   2.3378   33.270   2.4791   59.171   1.9754   57.357   2.1611 1.814838 2.927944 
1 1 1    6    3   36 o   53.751   1.4589   29.230   1.1084   30.453   2.2671   28.060   2.1688   54.849   2.0667   52.652   2.0596 2.197041 2.917711 
1 1 1    6    3   37 o   15.313   3.2696   2.4057   0.8643   0.6605   1.8831   3.8861   1.5974   11.843   4.8941   18.782   4.3369 -6.939455 6.539199 
1 1 1    6    3   38 o   29.693   2.2346   8.9604   0.9022   7.8305   1.5053   10.651   2.2518   27.562   2.7307   31.824   3.5379 -4.261585 4.469135 
1 1 1    6    3   39 o   43.315   1.7592   19.170   1.0699   22.118   2.3562   16.718   1.9599   46.313   2.5438   40.317   2.4306 5.996010 3.518375 
1 1 1    6    3   40 o   39.372   2.3077   16.445   1.2760   19.209   2.6327   13.845   2.4760   42.707   3.0823   36.038   3.4353 6.669220 4.615418 
1 1 1    6    3   41 o   32.208   2.1659   11.091   0.9593   7.8213   1.8309   14.690   2.0152   26.966   3.3948   37.449   2.6906 -10.48315 4.331787 
1 1 1    6    3   42 o   16.518   3.5326   3.3186   0.9223   2.4945   2.1995   3.9137   1.5882   14.797   5.5289   18.239   4.3986 -3.441412 7.065150 
1 1 1    6    3   43 o   26.111   8.8726   0.0000   0.0000  ?   ?    12.571   5.5388  ?   ?    26.111   8.8726      ?      ? 
1 1 1    6    4    0 o  139.812   1.4195  190.971   2.7417  158.097   4.7032  236.922   6.5741  125.723   1.8705  153.901   2.1358 -28.17795 2.839070 
1 1 1    6    4    1 o  135.292   1.3976  177.142   2.5933  233.742   6.4020  138.602   4.3592  152.866   2.0940  117.717   1.8515 35.14874 2.795182 
1 1 1    6    4    2 o  230.318   2.1485  530.788   6.9972  519.880   13.965  541.741   14.024  227.946   3.0633  232.691   3.0134 -4.745178 4.296993 
1 1 1    6    4    3 o  180.786   1.7498  323.763   4.4347  380.750   9.8673  277.245   8.0548  195.093   2.5289  166.479   2.4192 28.61371 3.499633 
1 1 1    6    4    4 f   67.834   0.9852   44.556   0.9181   33.350   1.5544   60.724   2.2426   57.746   1.3459   77.922   1.4390 -20.17514 1.970318 
1 1 1    6    4    5 o  283.579   2.6622  799.586   10.555  863.213   23.630  748.219   19.077  293.697   4.0228  273.460   3.4881 20.23657 5.324462 
1 1 1    6    4    6 o  118.849   1.3176  140.316   2.1980  127.678   4.0212  155.551   4.8476  112.988   1.7795  124.711   1.9435 -11.72286 2.635145 
1 1 1    6    4    7 o  258.272   2.3220  664.475   8.4367  620.163   15.673  716.135   18.272  248.989   3.1474  267.555   3.4147 -18.56537 4.643928 
1 1 1    6    4    8 o  282.556   2.6567  797.794   10.603  765.708   20.432  832.407   22.042  276.659   3.6926  288.453   3.8207 -11.79401 5.313449 
1 1 1    6    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   10 o  316.539   2.8365  1001.66   12.685  1031.88   26.229  973.344   24.567  321.158   4.0835  311.921   3.9380 9.237549 5.672949 
1 1 1    6    4   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   12 o  419.215   3.6002  1744.99   21.105  1604.86   38.041  1919.60   47.404  400.479   4.7494  437.951   5.4120 -37.47250 7.200459 
1 1 1    6    4   13 o  335.958   2.9620  1129.29   14.065  1129.48   28.686  1129.10   27.596  335.983   4.2690  335.933   4.1073 0.5010986E-01 5.924069 
1 1 1    6    4   14 o  106.185   1.2517  111.608   1.8582   99.514   3.3331  126.846   4.1994   99.751   1.6707  112.618   1.8644 -12.86682 2.503487 
1 1 1    6    4   15 o  133.294   1.4504  177.677   2.7335  183.100   5.5450  172.404   5.3914  135.300   2.0491  131.288   2.0533 4.011627 2.900829 
1 1 1    6    4   16 o  390.003   3.4092  1517.75   18.728  1415.06   35.073  1635.42   40.188  375.916   4.6650  404.090   4.9726 -28.17407 6.818309 
1 1 1    6    4   17 o  135.976   1.6719  184.652   3.2068  192.857   6.7676  177.264   6.0948  138.839   2.4372  133.112   2.2894 5.727448 3.343827 
1 1 1    6    4   18 o  317.935   3.0693  1012.86   13.800  1027.54   27.722  998.316   27.479  320.230   4.3284  315.640   4.3529 4.590271 6.138638 
1 1 1    6    4   19 o  192.074   1.9944  369.226   5.4138  366.683   10.583  371.890   11.084  191.401   2.7646  192.748   2.8752 -1.346893 3.988729 
1 1 1    6    4   20 f  390.035   3.5441  1522.96   19.470  1596.48   41.610  1458.31   36.591  398.803   5.2169  381.267   4.7985 17.53653 7.088154 
1 1 1    6    4   21 o  161.845   1.7447  261.590   3.9845  245.950   7.5786  278.928   8.4019  156.759   2.4173  166.932   2.5166 -10.17278 3.489467 
1 1 1    6    4   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   23 o  381.967   3.3770  1463.56   18.210  1421.95   34.950  1508.84   38.019  376.347   4.6433  387.587   4.9046 -11.24005 6.753918 
1 1 1    6    4   24 o   38.638   1.3439   15.207   0.7160   17.999   1.3732   12.165   1.4961   42.414   1.6188   34.862   2.1457 7.551548 2.687835 
1 1 1    6    4   25 o  117.723   1.4696  138.448   2.4412  130.772   4.6449  146.952   5.1456  114.294   2.0320  121.153   2.1236 -6.858574 2.939151 
1 1 1    6    4   26 o  181.816   1.8373  331.152   4.7219  342.316   9.6799  320.520   9.2191  184.803   2.6190  178.829   2.5776 5.973587 3.674665 
1 1 1    6    4   27 o  145.883   1.6998  213.523   3.5043  221.583   6.9827  205.403   7.0349  148.657   2.3486  143.108   2.4579 5.548691 3.399564 
1 1 1    6    4   28 o   62.200   1.2413   38.441   1.0831   43.715   2.4023   34.111   1.9722   66.048   1.8186   58.353   1.6899 7.695652 2.482563 
1 1 1    6    4   29 o  125.244   1.5185  157.159   2.6856  166.849   5.6064  148.248   5.1548  128.938   2.1741  121.549   2.1205 7.388954 3.036922 
1 1 1    6    4   30 o   92.326   1.4030   85.388   1.8281   93.748   3.8246   77.734   3.5021   96.647   1.9787   88.004   1.9897 8.642860 2.806076 
1 1 1    6    4   31 o   72.270   1.3144   52.477   1.3397   58.150   2.7310   47.014   2.6296   76.117   1.7940   68.423   1.9216 7.693741 2.628832 
1 1 1    6    4   32 o   81.345   1.4422   65.808   1.6116   71.759   3.8400   61.504   2.7771   84.425   2.2742   78.264   1.7742 6.161598 2.884388 
1 1 1    6    4   33 o   20.972   2.1914   4.4767   0.6420   4.6141   1.1919   4.3162   1.3916   21.351   2.7913   20.593   3.3789 0.7584362 4.382720 
1 1 1    6    4   34 o   22.315   2.8765   5.2322   0.8862   4.8200   1.7818   5.6402   1.7633   21.205   4.3509   23.424   3.7639 -2.219763 5.753024 
1 1 1    6    4   35 o   51.252   1.3761   26.608   0.9915   30.139   1.9937   23.114   1.9722   54.677   1.8232   47.828   2.0618 6.848915 2.752290 
1 1 1    6    4   36 o   19.656   2.9428   4.2214   0.7920   3.6710   1.6527   4.7278   1.5206   18.276   4.5369   21.035   3.7493 -2.758699 5.885619 
1 1 1    6    4   37 o   36.525   1.8371   13.760   0.9295   12.568   2.0306   14.767   1.7142   34.950   2.9050   38.100   2.2496 -3.149681 3.674178 
1 1 1    6    4   38 o   18.168   3.4843   3.7168   0.8799   3.7110   1.4223   3.7263   2.3071   18.348   3.9875   17.987   5.7149 0.3614140 6.968516 
1 1 1    6    4   39 o   44.880   1.9016   20.955   1.1956   22.810   2.3040   18.954   2.4852   47.086   2.4466   42.674   2.9119 4.411514 3.803254 
1 1 1    6    4   40 f   55.293   1.7209   31.570   1.3430   30.797   2.5743   32.413   2.8078   54.643   2.3556   55.943   2.5095 -1.300339 3.441862 
1 1 1    6    4   41 o   33.926   2.2166   12.341   1.0390   11.477   2.2948   13.056   1.8985   32.558   3.5241   35.293   2.6896 -2.734898 4.433237 
1 1 1    6    4   42 o   22.382   3.3864   5.9895   1.0395   6.4451   2.1197   5.5511   2.0398   23.300   4.7135   21.464   4.8634 1.835468 6.772706 
1 1 1    6    4   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    0 o  156.306   1.5122  242.151   3.3109  274.667   7.4066  215.866   5.9873  165.706   2.2349  146.906   2.0378 18.80058 3.024441 
1 1 1    6    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    2 f  126.633   1.2969  160.383   2.3220  160.933   4.7094  159.848   4.5803  126.847   1.8563  126.419   1.8116 0.4275055 2.593784 
1 1 1    6    5    3 o  174.045   1.6924  302.130   4.1412  316.889   8.9579  289.441   7.7015  177.984   2.5165  170.106   2.2637 7.877365 3.384862 
1 1 1    6    5    4 o  254.929   2.4014  648.763   8.6305  618.209   16.309  683.105   18.331  248.573   3.2806  261.285   3.5078 -12.71161 4.802777 
1 1 1    6    5    5 o  565.881   6.8103  3215.32   54.459  3235.18  106.721  3194.63  111.206  567.718   9.3991  564.043   9.8580 3.675049 13.62068 
1 1 1    6    5    6 o  236.919   2.2916  553.366   7.5448  487.127   13.234  641.209   17.550  220.673   2.9986  253.165   3.4662 -32.49207 4.583230 
1 1 1    6    5    7 o  299.221   2.7324  891.126   11.502  813.911   21.326  981.534   24.969  285.227   3.7384  313.215   3.9860 -27.98749 5.464737 
1 1 1    6    5    8 o  507.402   8.5539  2579.92   86.805  2579.92   86.805  ?   ?   507.402   8.5539  ?   ?       ?      ? 
1 1 1    6    5    9 o  414.573   3.6285  1718.99   21.256  1758.00   43.810  1682.23   41.288  419.134   5.2262  410.012   5.0349 9.121643 7.256996 
1 1 1    6    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5   13 o  292.126   2.7370  853.497   11.293  844.139   21.879  863.480   23.341  290.475   3.7660  293.777   3.9726 -3.301422 5.473975 
1 1 1    6    5   14 o  288.376   2.8204  831.783   11.497  809.613   22.478  854.995   23.535  284.446   3.9512  292.306   4.0257 -7.860016 5.640714 
1 1 1    6    5   15 o  351.433   3.2672  1232.27   16.185  1139.15   30.471  1337.78   34.523  337.328   4.5165  365.537   4.7222 -28.20865 6.534430 
1 1 1    6    5   16 o  381.592   3.3628  1458.10   18.145  1473.97   36.760  1442.62   35.832  383.639   4.7909  379.545   4.7204 4.093475 6.725661 
1 1 1    6    5   17 o  105.594   1.3341  111.404   1.9831  113.870   4.2271  109.225   3.7355  106.692   1.9810  104.496   1.7874 2.195450 2.668155 
1 1 1    6    5   18 o  147.333   1.7688  217.460   3.6742  223.055   7.0994  211.458   7.6155  149.304   2.3775  145.361   2.6195 3.942657 3.537553 
1 1 1    6    5   19 o  346.172   3.1612  1199.28   15.434  1154.74   29.307  1248.82   32.603  339.424   4.3172  352.921   4.6190 -13.49683 6.322449 
1 1 1    6    5   20 o  146.314   1.6367  213.856   3.3797  225.156   7.1025  203.597   6.4481  149.992   2.3676  142.636   2.2603 7.356735 3.273335 
1 1 1    6    5   21 o  152.208   1.6855  226.782   3.5474  189.499   6.1041  278.513   8.4695  137.608   2.2179  166.807   2.5387 -29.19882 3.371080 
1 1 1    6    5   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5   23 o  161.648   1.7657  261.459   4.0304  265.974   8.3681  257.264   7.7752  162.988   2.5671  160.307   2.4251 2.680161 3.531446 
1 1 1    6    5   24 o   62.720   1.2829   39.378   1.1233   39.512   2.0582   39.217   2.4730   62.841   1.6377   62.598   1.9753 0.2428970 2.565849 
1 1 1    6    5   25 o  110.923   1.3943  122.847   2.1581  119.869   3.9137  126.508   4.8107  109.438   1.7881  112.407   2.1399 -2.968925 2.788614 
1 1 1    6    5   26 o   65.519   2.0905   43.151   1.9313   40.028   3.9076   46.203   3.8185   63.161   3.0934   67.878   2.8128 -4.716785 4.180972 
1 1 1    6    5   27 o   49.523   1.2615   24.666   0.8783   27.052   1.7265   22.195   1.7879   51.976   1.6608   47.070   1.8992 4.906334 2.522965 
1 1 1    6    5   28 o  208.407   2.2216  436.817   6.5426  463.565   13.443  411.457   12.746  214.622   3.1318  202.192   3.1519 12.43010 4.443252 
1 1 1    6    5   29 o   48.595   1.3820   23.612   0.9453   22.398   1.7664   25.009   2.0337   47.262   1.8687   49.929   2.0366 -2.666351 2.764004 
1 1 1    6    5   30 o  109.385   1.4683  120.136   2.2665  108.641   4.4237  132.213   4.6479  104.008   2.1266  114.761   2.0250 -10.75251 2.936533 
1 1 1    6    5   31 o   19.622   2.2058   3.9787   0.5897   4.7770   1.1950   3.2010   1.1643   21.763   2.7455   17.480   3.4532 4.282694 4.411618 
1 1 1    6    5   32 o   71.880   1.4533   52.150   1.4682   48.319   3.0413   55.726   2.8385   69.290   2.1946   74.470   1.9058 -5.179688 2.906618 
1 1 1    6    5   33 o   77.120   1.3246   59.468   1.4225   56.555   2.5467   63.154   3.2225   75.032   1.6971   79.209   2.0342 -4.177574 2.649147 
1 1 1    6    5   34 o   51.944   1.5712   27.226   1.1533   28.600   2.3777   25.931   2.2395   53.213   2.2341   50.675   2.2097 2.538837 3.142302 
1 1 1    6    5   35 f   60.490   1.3856   36.842   1.1799   31.709   2.2364   42.575   2.4975   56.032   1.9957   64.949   1.9227 -8.917236 2.771184 
1 1 1    6    5   36 o   34.911   1.9560   12.498   0.9608   13.968   1.9261   11.035   1.9169   37.010   2.6022   32.812   2.9211 4.198078 3.912062 
1 1 1    6    5   37 o   38.490   1.5984   15.100   0.8678   16.322   1.7357   13.879   1.7357   40.077   2.1654   36.904   2.3516 3.172531 3.196747 
1 1 1    6    5   38 o   12.518   3.7018   0.4954   1.1440   1.6128   2.1043  -0.8356   2.5068   13.726   5.3368   11.311   5.1314 2.414466 7.403575 
1 1 1    6    5   39 o   32.301   2.0584   10.809   0.9214   10.439   1.6374   11.287   2.1074   31.808   2.5738   32.795   3.2130 -0.9862595 4.116796 
1 1 1    6    5   40 o   50.561   1.7146   26.756   1.1992   30.219   2.2641   22.856   2.5498   54.300   2.0848   46.823   2.7228 7.476799 3.429262 
1 1 1    6    5   41 o   15.761   3.5280   2.8675   0.9776   1.1674   2.3316   4.0950   1.6835   12.887   5.3929   18.636   4.5500 -5.748622 7.055920 
1 1 1    6    5   42 o   14.492   3.7813   2.0503   1.0958   3.0935   1.6189  -0.1352   3.3915   16.032   4.7296   12.952   5.9012 3.079891 7.562658 
1 1 1    6    5   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6    0 o  297.543   3.4859  850.055   12.954  1018.27   38.280  764.012   19.581  318.776   6.0042  276.309   3.5433 42.46722 6.971787 
1 1 1    6    6    1 o  140.090   1.4185  191.900   2.7489  237.957   6.5556  158.641   4.7339  154.239   2.1252  125.940   1.8794 28.29874 2.837002 
1 1 1    6    6    2 o  486.718   8.0906  2377.22   78.757  2377.22   78.757  ?   ?   486.718   8.0906  ?   ?       ?      ? 
1 1 1    6    6    3 o  262.173   2.3697  682.757   8.7120  757.054   19.320  621.739   15.867  275.062   3.5119  249.284   3.1825 25.77776 4.739373 
1 1 1    6    6    4 o  428.190   5.1888  1837.25   31.404  1872.07   64.331  1804.03   61.357  432.138   7.4433  424.242   7.2314 7.895996 10.37764 
1 1 1    6    6    5 o  470.843   5.7053  2211.60   37.705  2380.08   82.766  2070.62   69.255  487.166   8.4946  454.519   7.6185 32.64682 11.41052 
1 1 1    6    6    6 f  251.373   2.3439  631.053   8.3186  597.645   15.928  667.573   17.412  244.423   3.2583  258.324   3.3702 -13.90070 4.687764 
1 1 1    6    6    7 o  222.078   2.1440  492.287   6.7115  515.481   14.257  471.656   12.681  227.008   3.1402  217.148   2.9199 9.859802 4.288015 
1 1 1    6    6    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6    9 o  138.567   1.4678  191.542   2.8687  179.970   5.4344  204.481   6.0764  134.146   2.0255  142.988   2.1248 -8.842880 2.935570 
1 1 1    6    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6   13 o  318.320   2.9338  1011.02   13.136  968.026   24.493  1060.75   28.330  311.051   3.9371  325.589   4.3506 -14.53778 5.867587 
1 1 1    6    6   14 o  405.820   3.5955  1641.25   20.475  1547.78   37.610  1752.95   44.940  393.222   4.7823  418.419   5.3702 -25.19736 7.190994 
1 1 1    6    6   15 o  197.036   1.9363  388.241   5.3920  366.981   10.562  410.416   11.016  191.527   2.7572  202.545   2.7194 -11.01862 3.872654 
1 1 1    6    6   16 o  235.217   2.1326  539.094   6.8817  664.215   16.893  453.086   11.612  257.630   3.2785  212.805   2.7284 44.82555 4.265283 
1 1 1    6    6   17 o  301.413   2.7948  907.486   11.849  872.690   22.115  947.647   25.525  295.227   3.7455  307.600   4.1491 -12.37344 5.589601 
1 1 1    6    6   18 o   79.133   1.2492   61.942   1.3836   53.272   2.4914   72.773   3.1119   72.975   1.7070   85.291   1.8243 -12.31551 2.498391 
1 1 1    6    6   19 o  121.426   1.5002  146.357   2.5493  161.897   5.7108  133.825   4.6049  127.198   2.2449  115.654   1.9908 11.54437 3.000460 
1 1 1    6    6   20 o  219.938   2.2029  482.822   6.8210  513.650   14.666  456.017   12.752  226.467   3.2379  213.408   2.9877 13.05927 4.405720 
1 1 1    6    6   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6   22 f  377.630   4.2797  1423.54   21.537  1381.41   35.629  1487.92   54.454  371.013   4.8016  384.248   7.0858 -13.23495 8.559453 
1 1 1    6    6   23 o  322.013   3.0522  1040.54   13.899  1051.54   27.885  1029.61   27.712  323.712   4.3070  320.315   4.3258 3.397858 6.104336 
1 1 1    6    6   24 o   77.316   1.3617   59.882   1.4839   67.062   3.0321   53.001   2.9061   81.861   1.8520   72.771   1.9968 9.090309 2.723372 
1 1 1    6    6   25 o   34.161   1.4939   11.678   0.7193   11.563   1.3701   11.806   1.5145   33.985   2.0157   34.337   2.2054 -0.3510361 2.987780 
1 1 1    6    6   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6   27 o   95.028   1.3067   90.553   1.7524   98.227   3.5359   83.012   3.4744   99.030   1.7853   91.027   1.9085 8.002968 2.613311 
1 1 1    6    6   28 o   80.741   1.3467   65.188   1.5331   61.744   2.8969   69.059   3.2563   78.488   1.8454   82.994   1.9618 -4.506531 2.693372 
1 1 1    6    6   29 o   62.894   1.1537   39.643   1.0260   40.206   2.0490   39.079   2.0552   63.342   1.6174   62.446   1.6456 0.8966942 2.307366 
1 1 1    6    6   30 f   42.378   1.5366   17.949   0.9149   19.492   1.9999   16.647   1.6865   44.040   2.2705   40.717   2.0711 3.323345 3.073195 
1 1 1    6    6   31 o   54.305   1.2530   29.662   0.9543   35.300   1.9753   24.392   1.8463   59.320   1.6649   49.289   1.8729 10.03096 2.505944 
1 1 1    6    6   32 o   79.955   1.5561   64.472   1.7548   69.286   3.4867   59.594   3.5328   82.989   2.1007   76.922   2.2964 6.067841 3.112271 
1 1 1    6    6   33 o   21.682   2.8562   5.1872   0.7991   6.3683   1.3916   3.5942   1.8770   25.078   2.7745   18.285   4.9934 6.793430 5.712426 
1 1 1    6    6   34 o   68.868   1.3335   47.050   1.2794   40.182   2.2579   56.030   2.9522   63.182   1.7868   74.553   1.9799 -11.37135 2.667001 
1 1 1    6    6   35 o   50.820   1.5753   25.990   1.1248   28.960   2.4668   23.501   2.0675   53.448   2.3077   48.192   2.1450 5.255917 3.150606 
1 1 1    6    6   36 o   85.230   1.4260   73.519   1.7188   73.584   3.4406   73.455   3.4345   85.267   2.0176   85.193   2.0157 0.7385254E-01 2.851961 
1 1 1    6    6   37 o   67.849   1.3179   46.420   1.2547   44.224   2.3101   49.029   2.7464   66.150   1.7461   69.548   1.9744 -3.398514 2.635797 
1 1 1    6    6   38 o   40.639   2.0594   17.127   1.1811   18.601   2.3869   15.683   2.3378   42.419   2.8135   38.859   3.0080 3.560184 4.118748 
1 1 1    6    6   39 o   31.527   2.2467   10.528   0.9704   11.360   1.7541   9.4986   2.1719   33.158   2.6451   29.896   3.6324 3.261673 4.493419 
1 1 1    6    6   40 o   16.372   3.5812   3.1114   0.9630   4.1779   1.8340   1.9323   2.0275   18.849   4.8403   13.895   5.2793 4.954547 7.162313 
1 1 1    6    6   41 o   50.884   1.6761   26.934   1.2016   27.596   2.3132   26.219   2.5006   51.637   2.2399   50.130   2.4941 1.506721 3.352254 
1 1 1    6    6   42 o   43.124   2.0923   19.753   1.2615   20.856   2.8017   18.850   2.2948   44.002   3.1836   42.246   2.7160 1.755741 4.184681 
1 1 1    6    6   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7    0 o  372.305   4.6865  1356.72   23.983  1157.03   40.713  1642.98   58.362  339.828   5.9903  404.781   7.2091 -64.95285 9.373025 
1 1 1    6    7    1 o  201.353   1.9341  403.837   5.4833  440.733   11.818  371.899   10.230  209.894   2.8152  192.812   2.6528 17.08174 3.868173 
1 1 1    6    7    2 o  130.919   1.3526  171.480   2.4993  172.880   4.8353  169.983   5.1732  131.473   1.8389  130.365   1.9841 1.107971 2.705252 
1 1 1    6    7    3 o  343.687   3.6685  1174.62   16.915  1140.46   28.247  1225.63   42.166  337.573   4.1838  349.801   6.0272 -12.22873 7.336981 
1 1 1    6    7    4 o  157.002   1.6838  246.491   3.7370  250.227   7.6339  242.909   7.3206  158.167   2.4132  155.838   2.3488 2.328873 3.367572 
1 1 1    6    7    5 o  574.437   9.7090   0.0000   0.0000  ?   ?   3311.09  111.544  ?   ?   574.437   9.7090      ?      ? 
1 1 1    6    7    6 o  340.881   3.0328  1159.97   14.583  1230.82   30.858  1096.49   27.648  350.721   4.3993  331.040   4.1759 19.68066 6.065623 
1 1 1    6    7    7 o  261.688   2.4540  685.050   9.0789  685.605   17.894  684.478   18.429  261.797   3.4176  261.578   3.5226 0.2180786 4.908058 
1 1 1    6    7    8 o  354.588   3.1795  1257.75   15.940  1236.97   31.365  1279.21   32.413  351.613   4.4602  357.563   4.5324 -5.949951 6.358945 
1 1 1    6    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7   11 o  353.690   3.1482  1251.67   15.747  1250.22   31.509  1253.11   31.479  353.485   4.4570  353.894   4.4475 -0.4084167 6.296407 
1 1 1    6    7   12 o  533.050   5.4903  2843.45   39.213  2830.34   65.864  2862.74   96.909  531.706   6.1936  534.394   9.0672 -2.687561 10.98067 
1 1 1    6    7   13 o  384.897   3.4183  1482.80   18.605  1459.33   37.245  1506.22   37.174  381.851   4.8769  387.944   4.7912 -6.092743 6.836637 
1 1 1    6    7   14 o  353.375   3.1729  1249.85   15.853  1243.96   31.294  1255.89   32.130  352.536   4.4385  354.214   4.5354 -1.678528 6.345857 
1 1 1    6    7   15 o  154.088   1.6456  230.561   3.4672  288.101   8.6139  191.797   5.8030  169.704   2.5379  138.473   2.0954 31.23050 3.291130 
1 1 1    6    7   16 o  243.964   2.2905  595.656   7.9018  600.579   15.744  590.696   15.864  244.977   3.2134  242.950   3.2648 2.026779 4.580914 
1 1 1    6    7   17 o   39.207   1.1742   15.777   0.6267   10.995   1.2626   20.490   1.2442   33.152   1.9042   45.262   1.3744 -12.10958 2.348408 
1 1 1    6    7   18 o  124.151   1.7165  154.008   3.0077  160.567   6.3130  148.040   5.7446  126.670   2.4919  121.633   2.3615 5.037407 3.433078 
1 1 1    6    7   19 o  193.152   2.0018  373.065   5.4604  360.434   10.506  386.734   11.369  189.756   2.7683  196.548   2.8923 -6.792038 4.003627 
1 1 1    6    7   20 o  161.454   1.6839  259.284   3.8224  232.900   7.0564  290.470   8.3405  152.551   2.3128  170.357   2.4479 -17.80585 3.367710 
1 1 1    6    7   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7   22 o  143.752   1.5604  206.178   3.1630  191.521   5.9720  222.683   6.7246  138.339   2.1585  149.164   2.2541 -10.82552 3.120875 
1 1 1    6    7   23 o   94.906   1.2452   90.135   1.6691   90.498   3.2471   89.751   3.4345   95.104   1.7071   94.708   1.8132 0.3964081 2.490384 
1 1 1    6    7   24 o   78.798   1.3099   61.943   1.4448   64.475   3.1887   59.846   2.6419   80.261   1.9865   77.335   1.7081 2.926353 2.619863 
1 1 1    6    7   25 o  109.110   1.4603  119.169   2.2479  118.567   4.3162  119.823   4.6909  108.828   1.9830  109.393   2.1441 -0.5648270 2.920524 
1 1 1    6    7   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7   27 o   93.255   1.2392   86.855   1.6287   81.899   3.0659   92.470   3.4744   90.431   1.6951   96.080   1.8081 -5.649040 2.478444 
1 1 1    6    7   28 o   89.093   1.2089   79.545   1.5229   78.585   3.0659   80.492   3.0259   88.556   1.7310   89.629   1.6880 -1.072998 2.417821 
1 1 1    6    7   29 o   47.175   1.2780   22.376   0.8411   22.994   1.5514   21.645   1.8371   47.900   1.6194   46.450   1.9775 1.450523 2.555920 
1 1 1    6    7   30 o   56.715   1.4630   32.294   1.1712   29.316   2.2825   35.432   2.4054   54.025   2.1124   59.405   2.0246 -5.379616 2.925970 
1 1 1    6    7   31 o   22.254   2.2396   4.9562   0.6922   4.5404   1.2196   5.5019   1.6005   21.208   2.8753   23.300   3.4346 -2.091377 4.479261 
1 1 1    6    7   32 o   48.205   1.5729   23.051   1.0435   20.911   1.7940   26.026   2.4945   45.606   1.9669   50.804   2.4550 -5.197247 3.145738 
1 1 1    6    7   33 o   53.926   1.4353   29.278   1.0942   28.075   2.1596   30.514   2.2180   52.800   2.0451   55.052   2.0145 -2.251610 2.870619 
1 1 1    6    7   34 o   45.288   1.5030   20.658   0.9602   19.455   1.8217   21.999   2.0306   43.908   2.0745   46.669   2.1755 -2.761101 3.006049 
1 1 1    6    7   35 o   43.834   1.6871   19.808   1.0212   16.309   2.1504   22.972   1.9446   40.002   2.6879   47.666   2.0398 -7.664467 3.374230 
1 1 1    6    7   36 o   65.259   1.4174   43.130   1.3070   44.535   2.5897   41.699   2.6388   66.352   1.9515   64.165   2.0563 2.187393 2.834885 
1 1 1    6    7   37 o   45.747   1.6970   21.367   1.0934   21.565   2.0859   21.148   2.2979   46.020   2.2663   45.473   2.5266 0.5468903 3.394053 
1 1 1    6    7   38 o   56.307   1.5912   32.617   1.2443   34.714   2.3009   30.149   2.7095   58.432   1.9689   54.183   2.5003 4.249489 3.182486 
1 1 1    6    7   39 f   59.288   1.6861   36.109   1.4122   38.471   2.8539   33.795   2.7955   61.244   2.3299   57.333   2.4380 3.910198 3.372278 
1 1 1    6    7   40 o   65.001   1.7043   43.817   1.5398   44.965   2.8140   42.430   3.4007   66.182   2.1259   63.820   2.6643 2.361866 3.408505 
1 1 1    6    7   41 o   12.211   3.5307   1.0429   0.9329   0.2089   1.5606   2.2825   2.3194   9.9135   4.2877   14.508   5.6107 -4.594787 7.061445 
1 1 1    6    7   42 o   35.564   2.2938   13.644   1.1489   11.855   2.1842   15.630   2.4238   33.061   3.3033   38.068   3.1835 -5.007069 4.587686 
1 1 1    6    7   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    8    0 o  128.265   1.2767  164.675   2.3120  169.006   4.5220  160.143   4.7309  129.993   1.7393  126.537   1.8694 3.455734 2.553380 
1 1 1    6    8    1 o  375.224   4.5923  1410.69   24.369  1400.64   48.676  1420.77   48.799  373.883   6.5095  376.564   6.4795 -2.681061 9.184607 
1 1 1    6    8    2 o  122.704   1.2822  148.941   2.2030  124.898   3.9844  178.673   4.9275  111.750   1.7827  133.659   1.8433 -21.90878 2.564346 
1 1 1    6    8    3 o  481.901   8.1823  2328.64   78.861  2328.64   78.861  ?   ?   481.901   8.1823  ?   ?       ?      ? 
1 1 1    6    8    4 o  146.338   1.5040  214.035   3.1090  208.887   6.0119  219.549   6.4389  144.518   2.0800  148.159   2.1730 -3.641571 3.008016 
1 1 1    6    8    5 o  495.885   5.0219  2483.49   34.640  2689.23   64.764  2246.91   74.471  518.241   6.2484  473.529   7.8634 44.71237 10.04373 
1 1 1    6    8    6 o  199.228   1.8975  396.722   5.3426  381.975   10.393  412.323   10.995  195.421   2.6590  203.035   2.7076 -7.614044 3.794913 
1 1 1    6    8    7 o  212.580   2.0755  449.312   6.1976  494.223   13.594  411.678   11.391  222.283   3.0577  202.877   2.8074 19.40608 4.151021 
1 1 1    6    8    8 o  524.991   6.3534  2760.60   47.117  2812.53   97.422  2711.95   91.248  529.744   9.1952  520.238   8.7698 9.505920 12.70675 
1 1 1    6    8    9 o  128.708   1.3994  165.674   2.5457  165.664   4.9951  165.685   5.1917  128.704   1.9405  128.712   2.0168 -0.7827759E-02 2.798762 
1 1 1    6    8   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    8   12 o   93.448   1.2030   86.234   1.5673   67.046   2.8170  110.297   3.5328   81.878   1.7203  105.018   1.6820 -23.13969 2.405909 
1 1 1    6    8   13 o  233.653   2.2207  537.065   7.2193  454.935   12.678  645.682   16.767  213.256   2.9725  254.050   3.2999 -40.79366 4.441334 
1 1 1    6    8   14 o  384.277   3.3695  1478.36   18.309  1442.02   36.366  1515.22   36.873  379.519   4.7911  389.036   4.7390 -9.517761 6.738935 
1 1 1    6    8   15 o  160.205   1.6724  256.677   3.7881  251.557   7.4434  261.983   7.7138  158.579   2.3469  161.831   2.3833 -3.252121 3.344863 
1 1 1    6    8   16 o  495.895   4.1109  2459.51   28.755  2616.55   60.865  2318.88   54.503  510.831   5.9575  480.959   5.6661 29.87204 8.221713 
1 1 1    6    8   17 o  146.980   1.7233  215.900   3.5767  234.111   7.4158  198.933   6.9089  152.961   2.4241  141.000   2.4500 11.96037 3.446525 
1 1 1    6    8   18 o   96.897   1.3471   93.845   1.8445   89.291   3.5789   98.688   3.8062   94.474   1.8941   99.320   1.9161 -4.846535 2.694286 
1 1 1    6    8   19 o  281.745   2.6388  795.114   10.509  786.173   20.570  804.452   21.486  280.135   3.6715  283.356   3.7913 -3.220917 5.277625 
1 1 1    6    8   20 o   38.757   1.1648   15.368   0.6185   19.046   1.2042   11.483   1.2718   43.636   1.3799   33.878   1.8771 9.758118 2.329659 
1 1 1    6    8   21 o  265.150   2.5206  702.833   9.4252  670.629   17.864  738.803   19.953  258.748   3.4519  271.551   3.6738 -12.80322 5.041121 
1 1 1    6    8   22 o  185.891   1.9365  344.755   5.0704  321.856   9.4925  371.011   10.884  179.297   2.6471  192.486   2.8272 -13.18906 3.873066 
1 1 1    6    8   23 o  323.504   2.9241  1045.85   13.329  1148.62   28.545  955.818   25.006  338.333   4.2185  308.675   4.0505 29.65729 5.848291 
1 1 1    6    8   24 o   94.391   1.4175   86.793   1.8268   74.066   3.0566  105.698   4.5404   86.030   1.7765  102.752   2.2094 -16.72147 2.835037 
1 1 1    6    8   25 o  172.538   1.7660  298.379   4.3046  292.362   8.7767  304.171   8.4480  170.821   2.5690  174.255   2.4240 -3.434097 3.532083 
1 1 1    6    8   26 o   46.863   1.3246   22.566   0.8451   17.437   1.8063   27.077   1.5882   41.716   2.1650   52.009   1.5269 -10.29368 2.649289 
1 1 1    6    8   27 o  162.317   1.7730  262.054   4.0080  242.335   7.1332  287.345   9.1484  155.452   2.2943  169.182   2.7037 -13.72995 3.545986 
1 1 1    6    8   28 o   88.981   1.2275   79.390   1.5390   80.287   2.9460   78.410   3.2225   89.517   1.6455   88.445   1.8218 1.071671 2.454904 
1 1 1    6    8   29 o  104.556   1.4802  109.838   2.1852  114.143   4.3039  105.397   4.4390  106.653   2.0177  102.459   2.1663 4.194466 2.960363 
1 1 1    6    8   30 o   68.230   1.4267   46.754   1.3763   47.966   2.7525   45.542   2.7525   69.118   1.9912   67.341   2.0437 1.776215 2.853327 
1 1 1    6    8   31 o   73.525   1.2565   54.258   1.3063   54.571   2.5928   53.941   2.6327   73.741   1.7580   73.309   1.7956 0.4323425 2.512941 
1 1 1    6    8   32 o   48.962   1.2579   24.113   0.8689   25.080   1.6988   23.101   1.7787   49.978   1.6996   47.947   1.8548 2.030327 2.515743 
1 1 1    6    8   33 f   20.686   2.7810   4.3761   0.7615   5.0934   1.9046   3.8984   1.2687   21.807   4.5192   19.565   3.2423 2.241398 5.561965 
1 1 1    6    8   34 o   16.669   2.8003   2.9732   0.6620   2.0306   1.2626   4.0120   1.3916   13.898   4.1937   19.441   3.7120 -5.542756 5.600572 
1 1 1    6    8   35 o   52.648   1.4753   27.794   1.0854   25.230   1.9476   31.021   2.4515   49.970   1.9488   55.325   2.2155 -5.355148 2.950636 
1 1 1    6    8   36 o   94.460   1.4757   90.533   1.9585   88.802   4.1626   92.071   3.6987   93.520   2.2255   95.400   1.9385 -1.879738 2.951389 
1 1 1    6    8   37 o   78.865   1.4928   63.218   1.6595   63.575   3.1795   62.828   3.4714   79.157   2.0084   78.572   2.2090 0.5848770 2.985519 
1 1 1    6    8   38 o   37.544   1.8117   14.584   0.9528   16.014   1.8432   13.053   1.9722   39.552   2.3301   35.536   2.7749 4.015476 3.623491 
1 1 1    6    8   39 o   20.374   3.4787   4.7243   1.0123   2.9737   1.8493   6.8413   2.2364   16.161   5.1148   24.586   4.7164 -8.424301 6.957458 
1 1 1    6    8   40 f   39.525   1.9988   16.351   1.1037   16.217   2.0244   16.512   2.4269   39.507   2.5622   39.543   3.0687 -0.3617096E-01 3.997672 
1 1 1    6    8   41 o   22.833   3.3777   6.2128   1.0566   7.2837   2.2026   5.2255   2.0306   24.915   4.5926   20.751   4.9541 4.163582 6.755379 
1 1 1    6    8   42 o   46.035   1.9802   22.804   1.2351   24.797   2.1995   20.251   2.8170   48.834   2.2521   43.236   3.2577 5.598209 3.960360 
1 1 1    6    8   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    9    0 o  175.989   1.6532  292.931   3.8544  231.171   6.0795  399.910   10.531  152.030   1.9994  199.948   2.6334 -47.91783 3.306427 
1 1 1    6    9    1 o  464.029   5.6859  2153.90   37.128  2073.11   69.479  2246.61   79.740  454.767   7.6390  473.292   8.4240 -18.52478 11.37179 
1 1 1    6    9    2 o  331.671   2.8807  1100.76   13.512  1094.72   26.929  1106.84   27.120  330.757   4.0708  332.584   4.0771 -1.826843 5.761458 
1 1 1    6    9    3 o  452.838   5.4338  2055.24   34.793  2104.87   69.731  2005.81   69.439  458.304   7.6075  447.371   7.7608 10.93286 10.86761 
1 1 1    6    9    4 o  515.284   6.1305  2649.22   44.449  2895.03   96.307  2438.54   82.548  537.332   8.9616  493.237   8.3679 44.09488 12.26103 
1 1 1    6    9    5 o  498.546   8.5786   0.0000   0.0000  ?   ?   2491.08   85.537  ?   ?   498.546   8.5786      ?      ? 
1 1 1    6    9    6 o  394.356   3.4838  1549.64   19.335  1439.85   35.985  1677.13   41.788  379.334   4.7432  409.378   5.1039 -30.04355 6.967638 
1 1 1    6    9    7 o  210.015   2.0349  441.273   6.0417  451.562   12.024  430.881   12.144  212.477   2.8294  207.553   2.9254 4.924072 4.069861 
1 1 1    6    9    8 o  317.655   2.8208  1002.19   12.574  906.506   22.966  1117.97   27.789  301.025   3.8147  334.285   4.1565 -33.26025 5.641676 
1 1 1    6    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    9   10 o  410.183   6.9954   0.0000   0.0000  ?   ?   1684.82   57.388  ?   ?   410.183   6.9954      ?      ? 
1 1 1    6    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    9   12 o  134.542   1.5405  179.685   2.9114  156.749   5.3483  207.087   6.3898  125.190   2.1361  143.893   2.2203 -18.70338 3.081019 
1 1 1    6    9   13 f  434.670   3.7396  1891.44   22.986  1929.17   46.424  1854.44   45.527  438.963   5.2879  430.377   5.2892 8.586090 7.479157 
1 1 1    6    9   14 o  268.059   2.4376  717.522   9.2165  755.450   19.489  683.492   17.486  274.761   3.5465  261.357   3.3452 13.40338 4.875237 
1 1 1    6    9   15 o  324.655   2.8459  1041.77   12.902  1217.83   29.399  904.067   22.994  348.774   4.2146  300.535   3.8255 48.23898 5.691873 
1 1 1    6    9   16 o   59.855   1.1442   35.922   0.9652   33.242   1.9599   38.523   1.9016   57.649   1.6999   62.061   1.5320 -4.411697 2.288383 
1 1 1    6    9   17 o  222.206   2.3619  494.327   7.4165  493.378   14.500  495.320   15.182  221.994   3.2658  222.418   3.4129 -0.4245911 4.723713 
1 1 1    6    9   18 o  157.027   1.8151  243.542   3.9597  277.429   9.1945  217.909   6.9550  166.485   2.7614  147.568   2.3565 18.91739 3.630202 
1 1 1    6    9   19 o   43.134   1.2842   18.487   0.7702   24.266   1.7019   13.710   1.4070   49.250   1.7278   37.018   1.9004 12.23186 2.568413 
1 1 1    6    9   20 o   80.874   1.1822   65.086   1.3456   73.184   2.9092   58.116   2.5037   85.529   1.7007   76.218   1.6424 9.310730 2.364313 
1 1 1    6    9   21 o  261.671   2.4154  685.103   8.9289  716.467   18.518  655.899   17.243  267.442   3.4621  255.900   3.3691 11.54239 4.830819 
1 1 1    6    9   22 o   92.450   1.3064   85.223   1.7027   94.430   3.6219   77.055   3.2133   97.145   1.8642   87.755   1.8308 9.390388 2.612868 
1 1 1    6    9   23 o  170.278   1.7680  289.169   4.2342  271.899   7.8643  309.313   9.1730  164.801   2.3860  175.755   2.6096 -10.95387 3.535950 
1 1 1    6    9   24 o  178.115   1.7987  317.608   4.5144  314.886   8.5832  320.628   9.5232  177.324   2.4202  178.906   2.6615 -1.582672 3.597349 
1 1 1    6    9   25 o   31.215   2.1748   10.529   0.8612   14.899   1.6435   5.7170   1.8094   38.573   2.1304   23.858   3.7921 14.71501 4.349569 
1 1 1    6    9   26 o   66.073   1.3908   43.676   1.2914   42.864   2.4115   44.612   2.7802   65.420   1.8431   66.727   2.0832 -1.306427 2.781530 
1 1 1    6    9   27 o  130.156   1.5167  169.159   2.7742  159.581   5.1333  180.421   6.0365  126.180   2.0341  134.132   2.2502 -7.951866 3.033330 
1 1 1    6    9   28 f   73.868   1.1432   54.625   1.1925   53.354   2.2979   55.996   2.4791   72.979   1.5743   74.757   1.6581 -1.777725 2.286443 
1 1 1    6    9   29 o   93.881   1.3487   88.445   1.7883   95.072   3.6280   82.004   3.5267   97.357   1.8633   90.405   1.9505 6.951561 2.697416 
1 1 1    6    9   30 o   73.136   1.2243   53.565   1.2627   51.551   2.3962   55.809   2.6696   71.693   1.6711   74.579   1.7898 -2.885780 2.448648 
1 1 1    6    9   31 o   36.329   1.6835   13.356   0.8540   12.445   1.8309   14.153   1.6005   35.137   2.6054   37.520   2.1329 -2.382683 3.367045 
1 1 1    6    9   32 o   45.133   1.3451   20.264   0.8503   17.563   1.5360   23.614   1.9046   41.806   1.8371   48.460   1.9652 -6.653713 2.690113 
1 1 1    6    9   33 o   38.143   1.5870   14.697   0.8547   13.895   1.7203   15.489   1.6988   37.095   2.3188   39.190   2.1674 -2.094379 3.174030 
1 1 1    6    9   34 o   45.577   1.6595   21.142   1.0613   18.377   2.1412   23.860   2.1043   42.565   2.5152   48.590   2.1654 -6.025326 3.318909 
1 1 1    6    9   35 o   29.782   1.8293   9.0014   0.7648   8.5586   1.4100   9.5263   1.6712   29.017   2.4297   30.547   2.7354 -1.530306 3.658659 
1 1 1    6    9   36 o   42.507   1.8469   18.614   1.0900   20.152   2.0306   16.831   2.3531   44.526   2.2802   40.488   2.9060 4.038116 3.693837 
1 1 1    6    9   37 o   52.360   1.7088   28.266   1.2413   30.760   2.3132   25.378   2.6788   55.011   2.1025   49.710   2.6944 5.301537 3.417660 
1 1 1    6    9   38 o  102.067   1.8270  107.232   2.6358  105.145   5.1487  109.422   5.4006  101.092   2.5465  103.042   2.6206 -1.949951 3.654073 
1 1 1    6    9   39 o   43.618   1.9021   19.546   1.1000   18.970   1.8125   20.435   2.7986   43.094   2.1029   44.142   3.1700 -1.047543 3.804102 
1 1 1    6    9   40 o   41.662   2.1502   18.294   1.2541   17.968   2.3101   18.681   2.7433   41.432   2.7879   41.892   3.2742 -0.4604645 4.300334 
1 1 1    6    9   41 o   16.333   3.6110   3.2502   0.9325   3.5512   1.7787   2.9184   1.9599   17.101   4.9297   15.564   5.2779 1.537371 7.222050 
1 1 1    6    9   42 o   37.204   2.4669   15.219   1.2870   16.134   2.4668   14.220   2.6911   38.643   3.1918   35.764   3.7623 2.879013 4.933772 
1 1 1    6    9   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   10    0 o  220.607   2.0850  486.086   6.4895  468.517   12.362  505.503   13.661  216.419   2.8560  224.795   3.0386 -8.375809 4.170072 
1 1 1    6   10    1 o  158.229   1.5271  248.194   3.3889  218.379   6.1624  284.624   7.5295  147.765   2.0852  168.693   2.2317 -20.92778 3.054285 
1 1 1    6   10    2 o  278.586   2.4692  763.415   9.5448  661.404   16.638  900.685   22.389  257.131   3.2353  300.042   3.7309 -42.91055 4.938328 
1 1 1    6   10    3 o  575.003   9.5552   0.0000   0.0000  ?   ?   3316.16  109.885  ?   ?   575.003   9.5552      ?      ? 
1 1 1    6   10    4 o  312.891   2.7135  978.620   11.986  1003.26   24.997  955.920   23.028  316.668   3.9469  309.114   3.7248 7.553833 5.426943 
1 1 1    6   10    5 o  191.257   1.9738  365.883   5.3382  367.353   10.617  364.397   10.737  191.643   2.7699  190.870   2.8125 0.7730560 3.947528 
1 1 1    6   10    6 f  128.238   1.3875  163.741   2.4977  154.479   4.5957  174.769   5.4712  124.284   1.8489  132.193   2.0694 -7.908951 2.775037 
1 1 1    6   10    7 o  303.023   2.7492  912.677   11.702  1013.49   25.694  828.364   21.489  318.286   4.0363  287.760   3.7338 30.52530 5.498462 
1 1 1    6   10    8 f  414.226   7.0458   0.0000   0.0000  ?   ?   1718.13   58.371  ?   ?   414.226   7.0458      ?      ? 
1 1 1    6   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   10   10 o  296.746   3.2316  858.670   12.689  778.721   20.423  989.838   33.506  279.003   3.6599  314.490   5.3271 -35.48758 6.463196 
1 1 1    6   10   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   10   12 o  279.724   2.6775  778.672   10.510  841.878   23.120  725.990   19.271  290.068   3.9852  269.379   3.5769 20.68829 5.355009 
1 1 1    6   10   13 o  421.103   3.6298  1773.72   21.590  1838.32   44.845  1713.75   41.635  428.479   5.2330  413.727   5.0317 14.75189 7.259651 
1 1 1    6   10   14 o  322.391   2.8380  1040.29   12.939  1053.40   26.032  1027.33   25.725  324.410   4.0122  320.371   4.0149 4.039063 5.676006 
1 1 1    6   10   15 o   45.848   0.9668   20.944   0.6243   23.857   1.3302   18.367   1.1766   48.841   1.3618   42.854   1.3728 5.986134 1.933604 
1 1 1    6   10   16 o   50.500   0.9823   24.834   0.6841   33.817   1.6343   18.367   1.1766   58.147   1.4053   42.854   1.3728 15.29315 1.964556 
1 1 1    6   10   17 o  149.329   1.6566  223.405   3.4921  233.736   6.8843  212.770   7.0871  152.841   2.2521  145.818   2.4301 7.022827 3.313238 
1 1 1    6   10   18 o  354.959   3.3222  1262.11   16.661  1333.11   34.468  1195.68   32.250  364.606   4.7267  345.313   4.6697 19.29282 6.644366 
1 1 1    6   10   19 o  281.632   2.6205  794.753   10.433  828.091   21.062  762.028   20.675  287.491   3.6630  275.772   3.7485 11.71844 5.241059 
1 1 1    6   10   20 o  135.057   1.8797  182.791   3.4275  183.721   5.8429  181.472   8.2913  135.497   2.1561  134.617   3.0796 0.8802490 3.759367 
1 1 1    6   10   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   10   22 o  227.344   2.1607  517.565   6.9449  502.422   13.637  533.280   14.153  223.958   3.0445  230.730   3.0669 -6.772232 4.321439 
1 1 1    6   10   23 o  227.036   2.1690  516.427   6.9640  521.100   13.999  511.801   13.858  228.058   3.0692  226.014   3.0657 2.043488 4.338021 
1 1 1    6   10   24 o  228.441   2.1105  522.692   6.8134  505.780   13.246  540.604   14.030  224.645   2.9483  232.237   3.0206 -7.592102 4.220955 
1 1 1    6   10   25 o   92.088   1.5010   83.733   1.8995   76.622   3.2594   93.665   4.5527   87.484   1.8628   96.693   2.3542 -9.208832 3.002081 
1 1 1    6   10   26 o  155.623   1.7811  242.721   3.9167  257.031   8.0609  229.196   7.6186  160.081   2.5178  151.164   2.5200 8.916779 3.562207 
1 1 1    6   10   27 o   77.632   1.2011   60.336   1.3179   57.707   2.5743   63.093   2.7003   75.901   1.6959   79.363   1.7012 -3.462074 2.402110 
1 1 1    6   10   28 o  138.001   1.6633  191.236   3.2359  190.808   6.7768  191.628   6.1931  137.827   2.4584  138.175   2.2411 -0.3475647 3.326598 
1 1 1    6   10   29 o  133.769   1.7032  180.075   3.2010  182.974   6.0395  176.806   6.8106  134.964   2.2375  132.575   2.5686 2.389130 3.406457 
1 1 1    6   10   30 o   12.710   2.8986   1.1359   0.5990  -0.0276   0.9216   3.2963   1.7111   7.7849   3.3292   17.636   4.7461 -9.850592 5.797297 
1 1 1    6   10   31 o   84.222   1.4529   71.005   1.7145   67.673   3.1365   75.021   3.7816   82.081   1.9106   86.363   2.1894 -4.281715 2.905825 
1 1 1    6   10   32 o   22.490   2.7107   5.2142   0.8266   4.9490   1.4715   5.5542   1.8862   22.066   3.3344   22.914   4.2748 -0.8488750 5.421417 
1 1 1    6   10   33 o   54.486   1.3887   29.994   1.0489   30.748   1.8985   29.064   2.3439   55.299   1.7166   53.673   2.1835 1.625687 2.777485 
1 1 1    6   10   34 o   40.158   1.9426   16.547   1.0818   20.966   2.2333   12.396   2.0982   45.473   2.4557   34.844   3.0108 10.62918 3.885291 
1 1 1    6   10   35 o   26.626   2.2239   7.2628   0.8343   6.7860   1.5667   7.8059   1.7848   25.717   3.0461   27.536   3.2410 -1.818750 4.447757 
1 1 1    6   10   36 o   76.590   1.6449   59.383   1.7357   57.366   3.0382   62.070   4.0489   75.245   2.0189   77.936   2.5976 -2.690948 3.289891 
1 1 1    6   10   37 o   39.920   1.9365   16.157   1.0789   13.151   1.9231   19.999   2.4576   35.772   2.6879   44.068   2.7884 -8.295319 3.873018 
1 1 1    6   10   38 o   10.214   3.1910  -0.2991   0.9164   0.2028   1.7142  -0.8755   1.9692   10.557   4.5284   9.8711   4.4972 0.6860857 6.382054 
1 1 1    6   10   39 o   19.167   3.7276   4.3671   1.0990   5.7477   2.0552   2.7802   2.3624   22.408   4.7325   15.926   5.7605 6.482167 7.455217 
1 1 1    6   10   40 o   10.629   3.2621   0.0997   0.9238   0.7066   1.7910  -0.5468   1.9077   11.345   4.7357   9.9119   4.4876 1.433415 6.524239 
1 1 1    6   10   41 o   20.686   3.3681   5.3067   1.0606   7.7076   1.9476   2.4361   2.3286   26.550   3.6679   14.821   5.6499 11.72828 6.736135 
1 1 1    6   10   42 o   11.804   3.4809   0.9965   0.9424   0.9554   1.6189   1.0537   2.2548   11.200   4.5688   12.408   5.2529 -1.207775 6.961882 
1 1 1    6   11    0 o  383.603   4.7506  1473.56   25.768  1437.29   51.023  1510.58   52.061  378.832   6.7342  388.374   6.7025 -9.541595 9.501192 
1 1 1    6   11    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   11    2 o  564.893   6.6924  3195.90   53.387  3067.02  102.605  3335.70  111.299  553.067   9.2760  576.719   9.6493 -23.65302 13.38478 
1 1 1    6   11    3 o  308.483   2.7476  950.465   11.946  919.673   22.604  984.981   25.338  303.199   3.7275  313.768   4.0377 -10.56952 5.495215 
1 1 1    6   11    4 o  279.352   2.5247  780.539   9.9726  762.682   19.707  798.833   20.189  276.117   3.5686  282.586   3.5722 -6.468140 5.049300 
1 1 1    6   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   11    6 o  301.503   2.6226  908.758   11.175  866.116   21.784  953.680   22.948  294.246   3.7016  308.761   3.7161 -14.51563 5.245120 
1 1 1    6   11    7 o  561.377   5.7360  3176.40   44.025  3291.92   77.568  3024.78  101.806  573.403   6.7638  549.351   9.2660 24.05188 11.47208 
1 1 1    6   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   11    9 o  120.446   1.5272  145.123   2.6004  149.815   5.2070  140.443   5.1947  122.391   2.1272  118.500   2.1919 3.890785 3.054393 
1 1 1    6   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   11   12 o  398.540   3.4242  1581.56   19.141  1702.69   42.179  1480.92   35.045  412.416   5.1136  384.664   4.5553 27.75159 6.848335 
1 1 1    6   11   13 o  188.702   1.8277  356.076   4.8672  359.746   10.147  352.693   9.3542  189.634   2.6754  187.771   2.4909 1.863541 3.655403 
1 1 1    6   11   14 o   97.942   1.2098   93.970   1.6380   79.955   2.8201  113.391   3.9076   89.411   1.5770  106.474   1.8350 -17.06330 2.419561 
1 1 1    6   11   15 o  100.773   1.2260  100.684   1.7281   91.321   3.1119  112.377   3.8861   95.553   1.6284  105.994   1.8332 -10.44181 2.451959 
1 1 1    6   11   16 o  164.636   1.7057  271.034   3.9667  265.116   7.6708  277.371   8.2145  162.778   2.3562  166.493   2.4669 -3.714966 3.411365 
1 1 1    6   11   17 o  271.961   2.6446  738.654   10.121  704.268   18.896  778.312   21.793  265.186   3.5628  278.736   3.9092 -13.55035 5.289152 
1 1 1    6   11   18 o  211.615   2.1117  446.475   6.2912  484.257   13.566  413.801   11.732  219.921   3.0843  203.310   2.8852 16.61124 4.223430 
1 1 1    6   11   19 o  105.602   1.2696  111.452   1.8942  118.456   3.9168  104.893   3.6680  108.812   1.7998  102.393   1.7911 6.418381 2.539173 
1 1 1    6   11   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   11   21 o  100.945   1.3576  102.603   1.9054  108.614   3.5205   95.511   4.1533  104.194   1.6894   97.695   2.1257 6.499252 2.715238 
1 1 1    6   11   22 o  156.745   1.6204  245.078   3.5797  265.777   7.6462  226.858   6.7307  162.942   2.3463  150.547   2.2354 12.39508 3.240711 
1 1 1    6   11   23 o  242.528   2.2607  589.427   7.7529  575.809   15.351  603.322   15.664  239.698   3.2021  245.359   3.1921 -5.661377 4.521383 
1 1 1    6   11   24 o  126.594   1.5372  160.775   2.7228  164.247   5.0596  156.730   5.8952  128.091   1.9750  125.098   2.3562 2.993568 3.074473 
1 1 1    6   11   25 o   51.158   2.1918   26.216   2.2426   26.216   2.2426  ?   ?    51.158   2.1918  ?   ?       ?      ? 
1 1 1    6   11   26 o  125.345   1.6060  157.496   2.8465  159.618   5.7661  155.428   5.6218  126.176   2.2850  124.513   2.2575 1.663338 3.212052 
1 1 1    6   11   27 o  109.532   1.4772  119.994   2.2789  114.380   4.2793  126.391   4.8753  106.811   2.0032  112.254   2.1715 -5.443092 2.954387 
1 1 1    6   11   28 o   90.386   1.3302   81.914   1.7002   81.316   3.3700   82.523   3.4314   90.055   1.8711   90.718   1.8913 -0.6634293 2.660407 
1 1 1    6   11   29 o   31.359   1.6166   10.159   0.6850   13.756   1.3855   6.6417   1.3548   37.029   1.8708   25.688   2.6369 11.34094 3.233107 
1 1 1    6   11   30 o   87.728   1.3838   77.191   1.7143   73.848   3.2932   80.821   3.5758   85.756   1.9201   89.699   1.9932 -3.943184 2.767608 
1 1 1    6   11   31 o   47.479   1.3603   22.454   0.8997   17.007   1.6374   29.098   1.9968   41.135   1.9903   53.824   1.8549 -12.68922 2.720648 
1 1 1    6   11   32 o   46.588   1.5669   21.972   1.0252   19.292   2.0705   24.601   2.0306   43.736   2.3671   49.440   2.0536 -5.703888 3.133724 
1 1 1    6   11   33 o   19.683   2.8051   4.1210   0.7534   3.6618   1.4592   4.6111   1.5575   18.502   4.0543   20.863   3.8776 -2.361750 5.610156 
1 1 1    6   11   34 o   43.419   1.6158   18.618   0.9519   16.355   1.5821   22.035   2.3900   40.258   1.9649   46.580   2.5655 -6.321907 3.231537 
1 1 1    6   11   35 o   17.875   3.4901   3.5272   0.9427   4.5373   1.8033   2.4207   1.9753   20.349   4.5465   15.400   5.2966 4.949094 6.980258 
1 1 1    6   11   36 o   70.059   1.4956   49.854   1.4767   50.762   2.8385   48.869   3.0781   70.776   2.0053   69.341   2.2196 1.434608 2.991260 
1 1 1    6   11   37 o   38.322   1.7936   15.038   0.9706   14.196   1.8647   15.953   2.0244   37.216   2.5053   39.428   2.5673 -2.212097 3.587101 
1 1 1    6   11   38 o   60.376   1.6529   37.451   1.4056   38.606   2.7064   36.203   2.9245   61.431   2.2028   59.321   2.4650 2.110001 3.305862 
1 1 1    6   11   39 o   35.887   2.2130   13.582   1.0856   13.824   1.9077   13.262   2.5190   36.528   2.6113   35.246   3.5735 1.281822 4.425946 
1 1 1    6   11   40 f   35.986   2.3511   13.927   1.1759   10.816   2.2979   17.188   2.4084   31.616   3.6341   40.356   2.9840 -8.740139 4.702206 
1 1 1    6   11   41 o   22.540   3.5896   6.2249   1.1934   9.0286   2.3992   3.4499   2.3747   28.369   4.2286   16.712   5.8016 11.65734 7.179103 
1 1 1    6   11   42 o   17.534   3.6133   3.8765   0.9897   4.7524   1.8248   2.8385   2.1627   19.822   4.6735   15.247   5.5120 4.575267 7.226651 
1 1 1    6   12    0 f  287.684   3.7853  823.114   15.157  779.486   27.064  878.653   34.452  279.096   4.8486  296.272   5.8143 -17.17694 7.570665 
1 1 1    6   12    1 o  155.372   1.4791  236.324   3.1672  203.249   5.4159  282.906   7.6278  142.558   1.8996  168.186   2.2677 -25.62750 2.958142 
1 1 1    6   12    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   12    3 o  128.999   1.9301  166.426   4.9797  166.426   4.9797  ?   ?   128.999   1.9301  ?   ?       ?      ? 
1 1 1    6   12    4 o  421.477   5.1082  1752.38   29.994  2076.09   69.197  1504.70   52.943  455.291   7.5992  387.664   6.8284 67.62680 10.21642 
1 1 1    6   12    5 o  344.661   3.0786  1187.61   14.991  1153.49   29.027  1224.05   31.003  339.549   4.2744  349.774   4.4318 -10.22491 6.157217 
1 1 1    6   12    6 o  431.508   4.5926  1862.69   26.731  1871.93   65.065  1856.26   45.370  432.332   7.5249  430.684   5.2672 1.647614 9.185191 
1 1 1    6   12    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   12   10 o  159.243   1.9945  253.286   4.4597  248.531   8.2944  258.816   9.6461  157.632   2.6309  160.855   2.9984 -3.223480 3.988992 
1 1 1    6   12   11 o  280.733   2.4621  786.325   9.7508  850.467   20.622  728.795   18.497  291.561   3.5365  269.904   3.4265 21.65704 4.924218 
1 1 1    6   12   12 f  399.205   3.4330  1595.02   19.377  1644.02   39.362  1547.50   38.163  405.242   4.8565  393.167   4.8533 12.07535 6.865918 
1 1 1    6   12   13 o  361.783   3.2197  1305.39   16.412  1423.27   35.162  1202.21   30.778  377.030   4.6630  346.535   4.4409 30.49420 6.439350 
1 1 1    6   12   14 o  105.956   1.2178  112.284   1.8247  110.395   3.6250  114.198   3.6741  105.059   1.7252  106.853   1.7192 -1.794388 2.435590 
1 1 1    6   12   15 o  405.747   3.5320  1649.58   20.264  1695.40   41.039  1604.89   40.028  411.314   4.9887  400.181   5.0013 11.13263 7.064005 
1 1 1    6   12   16 o   71.437   1.4363   51.044   2.0521   51.044   2.0521  ?   ?    71.437   1.4363  ?   ?       ?      ? 
1 1 1    6   12   17 o  350.895   3.1769  1230.31   15.719  1354.23   33.359  1119.88   29.728  367.541   4.5381  334.247   4.4470 33.29388 6.353728 
1 1 1    6   12   18 o  147.431   1.7688  217.443   3.6800  214.874   7.0656  220.235   7.6800  146.527   2.4110  148.335   2.5887 -1.807510 3.537588 
1 1 1    6   12   19 o  160.477   1.6995  255.568   3.8264  292.749   8.4787  224.987   6.9734  171.020   2.4789  149.934   2.3255 21.08534 3.398928 
1 1 1    6   12   20 o  175.933   1.9924  309.859   4.9552  323.875   10.030  296.174   9.7935  179.867   2.7882  171.999   2.8470 7.867691 3.984880 
1 1 1    6   12   21 o   58.387   1.2876   34.034   1.0416   33.472   1.8555   34.754   2.3747   57.843   1.6039   58.932   2.0148 -1.088989 2.575217 
1 1 1    6   12   22 o  134.552   1.5970  181.170   3.0379  177.626   5.9627  184.851   6.1931  133.212   2.2381  135.892   2.2787 -2.679947 3.193963 
1 1 1    6   12   23 o   93.673   1.2617   86.802   1.6532   75.181   2.9676  101.419   3.7325   86.678   1.7118  100.668   1.8539 -13.98949 2.523322 
1 1 1    6   12   24 o  188.860   1.9644  357.362   5.2444  351.200   10.264  363.801   10.724  187.201   2.7413  190.519   2.8145 -3.317795 3.928896 
1 1 1    6   12   25 o   78.833   2.7823   0.0000   0.0000  ?   ?    62.340   4.3868  ?   ?    78.833   2.7823      ?      ? 
1 1 1    6   12   26 o  213.277   2.2754  457.367   6.8483  455.798   14.217  458.824   13.213  212.880   3.3392  213.673   3.0918 -0.7930603 4.550795 
1 1 1    6   12   27 o   73.554   1.2896   54.356   1.3369   50.203   2.7095   58.402   2.6388   70.765   1.9144   76.343   1.7283 -5.578003 2.579163 
1 1 1    6   12   28 o  116.427   1.4963  135.816   2.4595  129.030   4.7063  143.244   5.1517  113.394   2.0752  119.460   2.1563 -6.066162 2.992641 
1 1 1    6   12   29 o   61.727   1.3445   38.278   1.1715   36.818   2.3900   39.681   2.2979   60.564   1.9731   62.891   1.8268 -2.327633 2.688992 
1 1 1    6   12   30 o   73.731   1.3333   53.769   1.3713   45.029   2.4330   65.059   3.1427   66.978   1.8163   80.484   1.9523 -13.50617 2.666563 
1 1 1    6   12   31 o   17.368   2.9810   3.0777   0.7157   2.0306   1.2134   4.5834   1.7449   13.961   4.0871   20.775   4.3406 -6.813881 5.961973 
1 1 1    6   12   32 o   35.060   1.5844   12.386   0.7830   12.288   1.4930   12.494   1.6466   34.927   2.1373   35.193   2.3394 -0.2660522 3.168712 
1 1 1    6   12   33 o   42.858   1.7419   18.739   1.0315   13.480   1.9722   24.505   2.1627   36.449   2.7054   49.266   2.1949 -12.81688 3.483820 
1 1 1    6   12   34 f   65.621   1.3450   43.561   1.2389   45.254   2.3501   41.675   2.6204   67.016   1.7534   64.226   2.0400 2.790382 2.689972 
1 1 1    6   12   35 o   19.045   2.6015   3.7773   0.6820   2.9092   1.2227   4.8722   1.5421   16.410   3.7976   21.681   3.5565 -5.270658 5.202940 
1 1 1    6   12   36 o   66.458   1.4513   45.252   1.3437   37.251   2.7279   53.020   2.6481   60.512   2.2540   72.403   1.8287 -11.89113 2.902550 
1 1 1    6   12   37 o   42.545   1.6193   18.353   0.9622   16.985   1.7295   20.069   2.1688   40.837   2.1176   44.254   2.4504 -3.417030 3.238672 
1 1 1    6   12   38 o   23.263   3.0603   6.0147   0.9713   5.5726   2.0890   6.3990   1.8155   22.027   4.8715   24.498   3.7055 -2.470659 6.120684 
1 1 1    6   12   39 o   29.871   2.0380   9.2671   0.8554   8.0241   1.5759   10.743   1.8708   27.713   2.8433   32.029   2.9206 -4.315277 4.076022 
1 1 1    6   12   40 o   45.585   1.7299   21.578   1.1149   21.704   2.2610   21.455   2.1995   45.697   2.4739   45.472   2.4186 0.2246208 3.459716 
1 1 1    6   12   41 o   13.453   3.5829   1.4334   0.9335  -0.1382   1.5206   3.9322   2.4177   9.3100   4.1214   17.597   5.8619 -8.286853 7.165738 
1 1 1    6   12   42 o   13.387   3.6380   1.5284   1.0641   3.4161   2.1658  -0.2949   2.0920   16.364   5.5481   10.411   4.7073 5.952297 7.276051 
1 1 1    6   13    0 o  637.172   10.339   0.0000   0.0000  ?   ?   4071.75  131.758  ?   ?   637.172   10.339      ?      ? 
1 1 1    6   13    1 o  220.060   1.9677  483.931   6.1185  458.219   11.879  511.239   12.617  214.038   2.7751  226.082   2.7903 -12.04384 3.935318 
1 1 1    6   13    2 o  330.794   3.6862  1085.60   16.079  1051.92   26.210  1139.04   41.598  324.263   4.0415  337.326   6.1658 -13.06274 7.372345 
1 1 1    6   13    3 o  126.651   1.3775  159.379   2.4423  148.150   4.4298  173.178   5.4436  121.712   1.8198  131.590   2.0684 -9.877945 2.754982 
1 1 1    6   13    4 f  121.977   1.2892  147.083   2.1985  170.754   4.9766  128.351   3.9383  130.667   1.9043  113.288   1.7382 17.37894 2.578323 
1 1 1    6   13    5 o  120.700   1.3700  144.332   2.3075  160.497   5.2408  131.617   4.1226  126.680   2.0685  114.719   1.7968 11.96062 2.739966 
1 1 1    6   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   13    8 o  394.423   6.9864   0.0000   0.0000  ?   ?   1557.86   55.112  ?   ?   394.423   6.9864      ?      ? 
1 1 1    6   13    9 o  368.992   4.5345  1363.54   23.646  1378.99   46.482  1347.54   48.129  371.130   6.2623  366.853   6.5597 4.277069 9.068954 
1 1 1    6   13   10 o  370.275   3.2714  1369.29   17.082  1435.15   36.160  1310.33   32.376  378.687   4.7744  361.862   4.4735 16.82550 6.542750 
1 1 1    6   13   11 o  277.379   2.5506  765.564   9.9469  842.741   21.688  700.182   18.374  290.215   3.7366  264.542   3.4727 25.67239 5.101167 
1 1 1    6   13   12 o  406.831   3.4383  1657.15   19.779  1658.55   39.991  1655.79   39.134  406.995   4.9130  406.666   4.8116 0.3284607 6.876690 
1 1 1    6   13   13 o  296.739   2.6465  881.263   11.106  891.085   22.343  871.557   22.082  298.382   3.7440  295.095   3.7414 3.287537 5.292968 
1 1 1    6   13   14 o  240.266   2.1873  576.694   7.4139  602.287   15.630  553.602   14.104  245.323   3.1857  235.209   2.9981 10.11397 4.374585 
1 1 1    6   13   15 o  172.184   1.7007  296.735   4.1295  294.476   8.6108  298.816   7.9350  171.550   2.5097  172.819   2.2957 -1.268387 3.401335 
1 1 1    6   13   16 o  171.347   1.6983  293.563   4.1111  302.653   8.5064  285.060   7.9565  173.910   2.4456  168.784   2.3570 5.126343 3.396540 
1 1 1    6   13   17 o  198.115   2.1477  390.135   5.9738  350.871   10.933  437.431   13.170  187.214   2.9200  209.017   3.1504 -21.80254 4.295488 
1 1 1    6   13   18 o  191.041   2.0201  363.804   5.4285  392.746   11.769  339.026   10.076  198.053   2.9711  184.028   2.7377 14.02527 4.040101 
1 1 1    6   13   19 o  150.163   1.6901  225.449   3.5844  233.782   7.4527  217.728   6.9059  152.831   2.4382  147.496   2.3410 5.335831 3.380127 
1 1 1    6   13   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   13   21 o   27.465   2.1220   7.8230   0.7305   3.8093   1.3210   12.789   1.6343   19.186   3.5757   35.744   2.2861 -16.55839 4.244041 
1 1 1    6   13   22 o  115.261   1.5435  133.318   2.5064  142.089   4.9091  124.167   5.1210  119.151   2.0600  111.372   2.2991 7.779106 3.086966 
1 1 1    6   13   23 o  159.236   1.7385  253.856   3.8997  252.377   7.4066  255.501   8.2360  158.758   2.3327  159.714   2.5784 -0.9559937 3.476973 
1 1 1    6   13   24 o   20.899   2.7831   4.6437   0.7887   6.6048   1.5759   2.6788   1.5790   25.663   3.0705   16.135   4.6427 9.528101 5.566176 
1 1 1    6   13   25 o  154.995   1.7573  240.868   3.8489  255.848   7.8305  226.388   7.5694  159.740   2.4510  150.250   2.5189 9.489288 3.514618 
1 1 1    6   13   26 o  118.090   1.4465  139.626   2.4127  144.918   5.0135  134.716   4.6510  120.239   2.0848  115.940   2.0058 4.299400 2.893016 
1 1 1    6   13   27 o   19.520   2.7599   3.9858   0.7449   2.8385   1.4838   5.1425   1.4961   16.452   4.4160   22.589   3.3115 -6.137558 5.519720 
1 1 1    6   13   28 o   46.464   1.2930   21.683   0.8478   23.065   1.6835   20.281   1.7080   47.963   1.7550   44.966   1.8993 2.996952 2.585948 
1 1 1    6   13   29 o   67.289   1.2528   45.464   1.1845   46.058   2.2333   44.793   2.5221   67.773   1.6477   66.806   1.8876 0.9664612 2.505587 
1 1 1    6   13   30 o   14.639   3.2868   2.1497   0.7702   2.5651   1.5606   1.7449   1.5206   15.699   4.6474   13.579   4.6489 2.119623 6.573505 
1 1 1    6   13   31 o   35.810   1.7327   13.011   0.8694   14.958   1.7326   11.050   1.7449   38.539   2.2479   33.081   2.6373 5.458099 3.465309 
1 1 1    6   13   32 f   36.423   1.6852   12.952   0.8329   10.786   1.3732   16.291   2.1166   32.720   2.0984   40.125   2.6375 -7.405895 3.370411 
1 1 1    6   13   33 o   40.310   1.6296   16.586   0.9144   18.389   1.7357   14.580   1.9323   42.696   2.0326   37.923   2.5476 4.772423 3.259119 
1 1 1    6   13   34 o   43.667   1.7802   19.376   1.0973   21.243   2.2610   17.615   2.1320   45.723   2.4725   41.612   2.5617 4.111393 3.560306 
1 1 1    6   13   35 o   42.429   1.6880   18.255   1.0032   18.997   2.2057   17.636   1.8401   43.166   2.5549   41.693   2.2068 1.473213 3.376002 
1 1 1    6   13   36 o   62.568   1.4698   39.747   1.3002   40.547   2.5897   38.941   2.6112   63.214   2.0484   61.922   2.1085 1.291767 2.939631 
1 1 1    6   13   37 o   36.622   1.7342   13.610   0.8772   18.687   1.9784   9.5662   1.5759   42.744   2.3142   30.499   2.5836 12.24496 3.468468 
1 1 1    6   13   38 o   12.823   3.6215   0.9805   1.0264   1.9415   1.6220  -0.6758   2.7955   13.641   4.7891   12.004   5.4338 1.636446 7.243073 
1 1 1    6   13   39 o   23.598   3.0103   6.4293   0.9275   4.9674   2.1135   7.5725   1.6527   20.402   5.1708   26.795   3.0840 -6.393459 6.020679 
1 1 1    6   13   40 o   22.543   3.1704   5.9088   0.9751   6.3191   1.9814   5.5112   1.9200   23.395   4.3964   21.691   4.5691 1.704102 6.340736 
1 1 1    6   13   41 o   29.425   2.5496   9.4038   1.0464   10.457   2.3747   8.5739   1.8708   30.691   3.8687   28.160   3.3218 2.530891 5.099160 
1 1 1    6   13   42 o   12.713   3.3259   1.7085   0.8162   2.2917   1.5606   1.0691   1.7111   13.910   4.7096   11.516   4.6973 2.393513 6.651721 
1 1 1    6   14    0 o  351.060   4.5436  1233.94   22.554  1210.28   45.211  1257.48   45.005  347.698   6.5014  354.422   6.3490 -6.724854 9.087281 
1 1 1    6   14    1 o  343.556   3.7990  1175.02   17.105  1153.90   27.786  1208.84   44.498  339.616   4.0908  347.497   6.4026 -7.881470 7.597933 
1 1 1    6   14    2 o  300.004   2.6774  899.560   11.347  871.381   21.913  929.820   23.531  295.138   3.7123  304.870   3.8593 -9.731537 5.354887 
1 1 1    6   14    3 o   87.676   1.0600   75.004   1.2726   90.317   3.1304   64.515   2.1443   95.032   1.6470   80.319   1.3348 14.71235 2.120004 
1 1 1    6   14    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    7 o  446.051   5.2422  1992.72   33.068  2001.96   66.229  1983.51   66.045  447.085   7.4068  445.018   7.4205 2.066620 10.48446 
1 1 1    6   14    8 o  180.519   2.5427  326.063   6.4892  320.529   13.084  331.509   12.875  178.998   3.6547  182.040   3.5362 -3.042145 5.085440 
1 1 1    6   14    9 o  566.120   6.7061  3208.27   53.511  3341.75  113.603  3089.42  101.161  577.167   9.8414  555.073   9.1124 22.09363 13.41226 
1 1 1    6   14   10 o  350.215   2.9960  1227.59   14.835  1200.75   29.758  1254.27   29.580  346.394   4.2955  354.036   4.1776 -7.642090 5.991930 
1 1 1    6   14   11 o  135.123   1.4438  182.115   2.7518  165.071   5.2285  201.053   5.8091  128.467   2.0350  141.779   2.0487 -13.31177 2.887590 
1 1 1    6   14   12 o  238.847   2.1412  570.191   7.2129  584.377   15.179  557.346   13.744  241.670   3.1404  236.024   2.9116 5.646011 4.282450 
1 1 1    6   14   13 o  212.069   2.1566  450.052   6.4673  444.045   12.970  456.026   12.899  210.656   3.0785  213.482   3.0212 -2.825470 4.313286 
1 1 1    6   14   14 o   86.965   1.1316   75.175   1.3815   68.969   2.5313   82.631   3.0413   83.040   1.5242   90.891   1.6730 -7.850929 2.263220 
1 1 1    6   14   15 o  326.618   2.9026  1068.44   13.404  1101.18   27.252  1036.75   26.379  331.540   4.1099  321.697   4.1000 9.843414 5.805271 
1 1 1    6   14   16 f   60.947   1.1125   37.154   0.9583   39.214   1.9446   35.153   1.8893   62.612   1.5529   59.281   1.5935 3.331238 2.225004 
1 1 1    6   14   17 o  108.106   1.3708  116.953   2.0951  119.467   4.1718  114.416   4.2086  109.274   1.9089  106.938   1.9678 2.336319 2.741522 
1 1 1    6   14   18 o  169.904   1.7938  288.923   4.3064  287.800   8.3988  290.104   8.8381  169.569   2.4765  170.239   2.5958 -0.6697235 3.587666 
1 1 1    6   14   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14   20 o   8.9912   2.9721  -2.0710   0.9487  -0.8940   1.6159  -3.7448   2.2979   9.1582   4.1391   8.8242   4.2664 0.3340616 5.944269 
1 1 1    6   14   21 o  162.720   1.7759  264.595   4.0794  281.484   8.5524  249.191   7.7998  167.673   2.5503  157.768   2.4719 9.905090 3.551710 
1 1 1    6   14   22 o  101.775   1.3942  103.044   1.9907   95.315   3.6403  112.371   4.3930   97.594   1.8650  105.957   2.0730 -8.363495 2.788483 
1 1 1    6   14   23 o   21.042   2.7161   4.9866   0.7025   6.3621   1.1704   2.9215   1.7572   25.205   2.3218   16.879   4.9109 8.326420 5.432122 
1 1 1    6   14   24 o  147.458   1.8196  217.969   3.7873  219.150   7.3267  216.705   7.8397  147.884   2.4772  147.032   2.6660 0.8514557 3.639224 
1 1 1    6   14   25 o   77.930   1.2019   60.764   1.3236   57.876   2.5713   63.827   2.7279   76.025   1.6911   79.836   1.7085 -3.811440 2.403867 
1 1 1    6   14   26 o   79.815   1.1385   63.578   1.2762   60.592   2.3593   67.095   2.7802   77.788   1.5165   81.842   1.6985 -4.053925 2.276984 
1 1 1    6   14   27 o   22.640   2.4430   5.1431   0.7665   4.9398   1.3578   5.4067   1.7603   22.150   3.0651   23.130   3.8051 -0.9805813 4.886068 
1 1 1    6   14   28 o   54.160   1.3741   29.414   1.0377   37.377   2.2211   22.432   1.9476   61.047   1.8191   47.273   2.0600 13.77393 2.748260 
1 1 1    6   14   29 o   48.174   1.4143   23.310   0.9304   23.329   1.6159   23.286   2.1934   48.227   1.6753   48.121   2.2791 0.1061821 2.828550 
1 1 1    6   14   30 o   48.779   1.3395   23.584   0.8970   21.759   1.5391   26.133   2.1504   46.571   1.6524   50.987   2.1088 -4.415657 2.679042 
1 1 1    6   14   31 o   11.576   3.4494   0.1067   0.9729   0.8847   1.6466  -1.0168   2.3777   11.929   4.7008   11.223   5.0493 0.7065639 6.898733 
1 1 1    6   14   32 o   15.963   3.2620   2.6864   0.8101   1.7326   1.7295   3.5267   1.5237   13.791   4.9348   18.135   4.2674 -4.343483 6.524043 
1 1 1    6   14   33 f   54.649   1.5108   30.302   1.1569   35.770   2.3593   25.040   2.2702   59.547   1.9810   49.750   2.2816 9.796558 3.021623 
1 1 1    6   14   34 o   69.626   1.4874   49.224   1.4450   50.799   2.6726   47.370   3.1457   70.925   1.8841   68.326   2.3020 2.598930 2.974745 
1 1 1    6   14   35 o   15.472   3.2018   2.1112   0.9009  -0.3502   1.6927   4.9121   1.9261   9.8619   4.3592   21.082   4.6909 -11.22002 6.403665 
1 1 1    6   14   36 o   41.804   1.8716   17.920   1.1049   17.916   2.1443   17.925   2.2794   41.831   2.5630   41.777   2.7281 0.5390930E-01 3.743159 
1 1 1    6   14   37 o   59.903   1.5284   36.635   1.2912   32.843   2.5313   40.584   2.6358   56.697   2.2323   63.109   2.0883 -6.412601 3.056830 
1 1 1    6   14   38 o   37.644   1.9434   14.671   1.0331   15.910   2.1197   13.492   2.0152   39.215   2.7026   36.072   2.7933 3.143394 3.886763 
1 1 1    6   14   39 o   45.152   1.6637   21.064   1.0502   21.194   1.9384   20.911   2.2917   45.430   2.1334   44.873   2.5536 0.5572815 3.327480 
1 1 1    6   14   40 o   41.420   1.9470   18.315   1.1085   23.611   2.2641   13.234   2.1719   47.640   2.3762   35.201   3.0850 12.43849 3.894048 
1 1 1    6   14   41 o   25.839   2.5744   7.3579   0.9403   7.6216   1.9231   7.1055   1.8401   26.280   3.6588   25.398   3.6226 0.8818455 5.148815 
1 1 1    6   14   42 o   11.973   3.9132  -0.4311   1.4281   0.5222   2.0859  -2.5006   4.5281   11.310   4.9251   12.636   6.0824 -1.326041 7.826386 
1 1 1    6   15    0 o  763.559   12.456  5854.43  190.218  5854.43  190.218  ?   ?   763.559   12.456  ?   ?       ?      ? 
1 1 1    6   15    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   15    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   15    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   15    7 o  263.496   3.3405  692.680   12.377  728.146   26.760  662.160   23.028  269.744   4.9603  257.249   4.4758 12.49536 6.681087 
1 1 1    6   15    8 o  412.279   4.1894  1712.99   23.725  1618.08   54.018  1787.32   42.308  401.962   6.7193  422.596   5.0057 -20.63434 8.378886 
1 1 1    6   15    9 o  321.506   2.9044  1029.86   13.138  1113.36   28.444  958.190   24.416  333.556   4.2637  309.456   3.9450 24.10004 5.808819 
1 1 1    6   15   10 o  289.345   2.5223  837.273   10.315  861.121   21.166  814.602   20.122  293.360   3.6075  285.330   3.5260 8.030090 5.044505 
1 1 1    6   15   11 o   87.290   1.2193   74.465   1.4674   90.793   3.5389   62.899   2.5068   95.276   1.8572   79.304   1.5805 15.97272 2.438669 
1 1 1    6   15   12 o  321.209   2.8213  1032.56   12.812  1015.42   25.181  1050.31   26.084  318.499   3.9531  323.919   4.0264 -5.419922 5.642566 
1 1 1    6   15   13 o  259.904   2.2901  674.761   8.3999  641.055   16.011  711.960   17.670  253.094   3.1631  266.714   3.3126 -13.62001 4.580208 
1 1 1    6   15   14 o  108.075   1.2417  116.106   1.8855  105.360   3.4683  128.907   4.1318  102.631   1.6897  113.519   1.8199 -10.88805 2.483357 
1 1 1    6   15   15 f  320.781   2.8461  1030.77   12.897  1035.41   26.551  1026.38   25.080  321.468   4.1297  320.094   3.9176 1.374237 5.692244 
1 1 1    6   15   16 o  227.850   2.2109  519.419   7.1143  532.091   14.773  507.648   13.723  230.522   3.2043  225.179   3.0470 5.343323 4.421770 
1 1 1    6   15   17 o  213.519   2.1108  452.871   6.3051  415.005   11.379  499.928   14.140  203.605   2.7943  223.433   3.1644 -19.82822 4.221522 
1 1 1    6   15   18 o  114.356   1.4854  130.570   2.3975  140.827   5.0381  121.258   4.5742  118.630   2.1234  110.081   2.0776 8.548668 2.970796 
1 1 1    6   15   19 o  111.819   1.6476  124.569   2.5917  115.655   4.8107  134.980   5.6187  107.505   2.2375  116.133   2.4191 -8.628296 3.295166 
1 1 1    6   15   20 f  163.034   1.8200  265.879   4.1928  281.960   8.6385  250.712   8.1469  167.820   2.5737  158.248   2.5741 9.572418 3.640065 
1 1 1    6   15   21 o   62.349   1.6555   38.895   2.0644   38.895   2.0644  ?   ?    62.349   1.6555  ?   ?       ?      ? 
1 1 1    6   15   22 o   67.912   1.2032   46.186   1.1543   48.445   2.3009   43.911   2.3163   69.581   1.6534   66.242   1.7483 3.338654 2.406340 
1 1 1    6   15   23 o  139.107   1.6919  190.749   3.2315  172.788   5.5235  216.072   7.7875  131.366   2.1023  146.847   2.6516 -15.48102 3.383864 
1 1 1    6   15   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   15   25 o  125.095   1.4535  156.492   2.5665  144.335   4.9060  169.829   5.3821  120.012   2.0440  130.178   2.0672 -10.16522 2.907091 
1 1 1    6   15   26 o  131.571   1.5789  174.220   2.9250  190.120   5.7876  157.974   5.9136  137.683   2.1018  125.458   2.3568 12.22525 3.157857 
1 1 1    6   15   27 o   74.382   1.1962   55.537   1.2555   58.820   2.4822   52.178   2.5405   76.616   1.6199   72.148   1.7607 4.468376 2.392465 
1 1 1    6   15   28 o   57.169   1.3631   32.803   1.0948   27.372   2.1012   38.710   2.2856   52.219   2.0119   62.120   1.8396 -9.900299 2.726211 
1 1 1    6   15   29 o   55.746   1.3598   31.220   1.0712   31.921   2.1135   30.499   2.1719   56.387   1.8741   55.105   1.9707 1.282059 2.719555 
1 1 1    6   15   30 o   26.801   1.9180   7.3962   0.7031   8.5402   1.3056   6.0611   1.5237   29.131   2.2409   24.470   3.1135 4.661469 3.836036 
1 1 1    6   15   31 o   75.555   1.3928   57.555   1.4781   59.640   2.8078   55.238   3.1212   77.035   1.8224   74.075   2.1067 2.959442 2.785610 
1 1 1    6   15   32 o   25.122   2.1385   6.4171   0.7585   6.5096   1.5759   6.3314   1.4623   25.284   3.1165   24.961   2.9291 0.3222351 4.276946 
1 1 1    6   15   33 o   43.901   1.6603   19.319   1.0168   21.725   2.3163   17.437   1.8125   46.275   2.5028   41.528   2.1822 4.746586 3.320540 
1 1 1    6   15   34 o   34.411   1.9418   11.958   0.9338   13.766   2.1166   10.531   1.6712   36.675   2.8856   32.147   2.5992 4.527897 3.883652 
1 1 1    6   15   35 o   33.161   1.9514   11.360   0.8838   11.947   1.5667   10.601   2.0275   34.276   2.2854   32.045   3.1635 2.230820 3.902714 
1 1 1    6   15   36 o   54.671   1.5379   30.440   1.1875   29.887   2.4299   30.969   2.3224   54.155   2.2435   55.188   2.1041 -1.033287 3.075828 
1 1 1    6   15   37 o   34.124   2.1035   12.114   1.0136   13.062   2.0552   11.191   1.9999   35.476   2.8965   32.772   3.0512 2.704174 4.207098 
1 1 1    6   15   38 o   35.367   2.2491   13.266   1.0983   14.564   2.0367   11.747   2.3839   37.491   2.7163   33.243   3.5855 4.248428 4.498251 
1 1 1    6   15   39 o   12.414   3.1718   0.5263   0.9331  -2.6051   2.0306   3.1887   1.7265   8.3684   4.0392   16.460   4.8913 -8.092044 6.343512 
1 1 1    6   15   40 o   41.860   1.9477   18.480   1.1491   18.613   2.2026   18.334   2.4023   42.126   2.6143   41.595   2.8877 0.5303078 3.895340 
1 1 1    6   15   41 o   22.703   3.0687   6.0534   0.9129   5.5880   2.1995   6.3836   1.5606   21.108   5.2302   24.297   3.2115 -3.188871 6.137489 
1 1 1    6   15   42 o   22.586   4.2377   7.0827   1.2280   7.2591   1.6620   6.5833   4.7032   25.756   3.2264   19.416   7.8372 6.339800 8.475344 
1 1 1    6   16    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16    4 o  382.311   3.2382  1461.98   17.502  1409.06   34.370  1516.89   35.663  375.264   4.5794  389.358   4.5797 -14.09406 6.476449 
1 1 1    6   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16    6 o  253.115   3.0317  640.115   10.832  667.035   22.693  615.530   20.724  258.196   4.3945  248.034   4.1776 10.16162 6.063326 
1 1 1    6   16    7 o  295.484   3.2057  872.714   12.915  879.964   30.680  867.443   22.303  296.513   5.1735  294.455   3.7871 2.057739 6.411479 
1 1 1    6   16    8 o  277.223   2.4634  765.779   9.6065  717.708   17.848  821.808   20.804  267.845   3.3318  286.601   3.6294 -18.75632 4.926797 
1 1 1    6   16    9 o  609.246   6.1873  3696.51   50.027  3862.48  127.580  3589.45   82.299  620.010   10.289  598.482   6.8756 21.52820 12.37451 
1 1 1    6   16   10 o  518.508   4.3245  2691.64   31.666  2767.02   65.827  2621.76   61.019  525.473   6.2636  511.544   5.9642 13.92926 8.648936 
1 1 1    6   16   11 o  215.111   2.0826  462.286   6.3125  449.486   11.935  476.657   13.400  211.960   2.8153  218.262   3.0697 -6.302643 4.165237 
1 1 1    6   16   12 o  267.773   2.3425  717.518   8.8681  722.104   18.026  713.078   17.455  268.612   3.3555  266.934   3.2696 1.678528 4.685007 
1 1 1    6   16   13 o   71.690   0.9613   51.363   0.9731   52.617   2.0244   50.203   1.8739   72.531   1.3956   70.848   1.3225 1.683144 1.922649 
1 1 1    6   16   14 o  117.308   1.2945  136.220   2.1143  152.058   4.8507  123.983   3.7478  123.286   1.9673  111.330   1.6832 11.95537 2.589066 
1 1 1    6   16   15 o  150.885   1.5742  227.456   3.3507  219.549   6.3805  236.200   7.0564  148.131   2.1537  153.639   2.2964 -5.508530 3.148305 
1 1 1    6   16   16 o   93.183   1.2752   86.068   1.6550   79.215   2.9430   94.876   3.7816   88.986   1.6536   97.380   1.9417 -8.393257 2.550415 
1 1 1    6   16   17 o   53.931   1.2420   28.887   0.9411   33.058   2.0644   25.393   1.7295   57.482   1.7957   50.381   1.7165 7.101547 2.484090 
1 1 1    6   16   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16   20 o  116.339   1.4575  135.012   2.3909  147.671   5.0811  123.762   4.5158  121.471   2.0915  111.206   2.0304 10.26505 2.914923 
1 1 1    6   16   21 o   39.585   1.2310   15.683   0.6865   15.747   1.3087   15.612   1.4438   39.672   1.6494   39.499   1.8277 0.1730995 2.461903 
1 1 1    6   16   22 o  168.063   1.7953  282.893   4.2575  282.569   8.1961  283.244   8.8596  167.973   2.4397  168.153   2.6344 -0.1800995 3.590567 
1 1 1    6   16   23 o   71.843   1.3689   51.620   1.3884   56.454   2.8754   47.106   2.6849   75.094   1.9145   68.593   1.9571 6.500191 2.737851 
1 1 1    6   16   24 o   53.760   1.2156   28.053   0.8891   23.575   1.4746   34.855   2.2395   48.529   1.5193   58.991   1.8982 -10.46226 2.431283 
1 1 1    6   16   25 o   14.339   2.9894   1.8687   0.7601   3.2993   1.2442  -0.3779   1.9538   17.782   3.6240   10.895   4.7554 6.887337 5.978872 
1 1 1    6   16   26 o   23.837   2.5034   6.1366   0.7579   9.4525   1.5698   3.0413   1.4653   30.674   2.5588   17.000   4.3036 13.67404 5.006852 
1 1 1    6   16   27 o  108.350   1.4643  117.777   2.2414  126.410   4.5865  109.526   4.3837  112.237   2.0432  104.463   2.0982 7.773788 2.928699 
1 1 1    6   16   28 o   50.312   1.3671   25.386   0.9700   24.951   1.8493   25.866   2.0398   49.866   1.8543   50.758   2.0094 -0.8916245 2.734214 
1 1 1    6   16   29 o   68.473   1.3407   47.062   1.2974   49.779   2.6481   44.452   2.5436   70.412   1.8804   66.533   1.9115 3.878448 2.681395 
1 1 1    6   16   30 o   23.165   2.6601   5.5196   0.8427   6.9120   1.8278   4.3284   1.5636   26.075   3.5050   20.254   4.0025 5.820713 5.320196 
1 1 1    6   16   31 o   39.913   1.7079   16.032   0.9571   13.240   1.8033   19.191   2.0398   36.209   2.4901   43.618   2.3383 -7.408878 3.415852 
1 1 1    6   16   32 o   44.306   1.5813   20.272   0.9499   23.129   1.7234   16.764   2.1166   47.940   1.7975   40.672   2.6020 7.267513 3.162503 
1 1 1    6   16   33 o   56.713   1.4687   32.829   1.1604   38.836   2.3009   26.717   2.3409   62.060   1.8538   51.365   2.2786 10.69453 2.937473 
1 1 1    6   16   34 o   13.185   3.2185   1.4602   0.7526   0.3533   1.2964   2.9921   1.7940   9.7990   4.0557   16.571   4.9987 -6.772103 6.437097 
1 1 1    6   16   35 o   33.352   2.0192   11.474   0.9367   10.930   2.0521   11.932   1.7234   32.523   3.1548   34.180   2.5210 -1.657185 4.038382 
1 1 1    6   16   36 f   15.351   2.5329   1.7977   0.7231  -1.0230   1.2411   5.7354   1.7326   7.3886   3.4431   23.313   3.7159 -15.92474 5.065866 
1 1 1    6   16   37 o   41.321   1.8997   17.573   1.0973   16.684   1.9907   18.665   2.4453   40.267   2.4718   42.375   2.8853 -2.108273 3.799337 
1 1 1    6   16   38 o   72.253   1.5869   53.945   1.6044   60.051   3.1150   47.459   3.3085   76.667   2.0315   67.840   2.4385 8.826805 3.173856 
1 1 1    6   16   39 o   31.026   2.4257   10.452   1.0014   11.108   1.7203   9.5386   2.3962   32.637   2.6356   29.415   4.0730 3.221817 4.851367 
1 1 1    6   16   40 o   37.848   2.0773   15.196   1.1061   15.676   2.1197   14.672   2.3132   38.609   2.7451   37.087   3.1186 1.521317 4.154646 
1 1 1    6   16   41 o   33.783   2.0044   12.129   0.9568   11.443   1.8555   12.859   1.9753   32.802   2.8283   34.763   2.8411 -1.961193 4.008851 
1 1 1    6   17    0 o  378.576   4.0800  1423.46   19.984  1389.38   31.933  1480.45   53.404  372.647   4.2847  384.505   6.9445 -11.85803 8.159909 
1 1 1    6   17    1 o  165.580   1.6445  273.253   3.8318  290.927   8.2667  257.983   7.1424  170.552   2.4235  160.607   2.2236 9.944397 3.289028 
1 1 1    6   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17    6 o  331.200   3.5234  1091.71   15.650  1130.56   38.956  1065.63   26.158  336.048   5.7962  326.352   4.0076 9.696442 7.046780 
1 1 1    6   17    7 o  238.725   2.2002  570.610   7.4181  535.317   14.816  605.998   14.856  231.324   3.2025  246.127   3.0180 -14.80350 4.400476 
1 1 1    6   17    8 o  217.341   1.9802  472.198   6.0785  484.055   12.611  461.165   11.735  219.971   2.8664  214.711   2.7327 5.260223 3.960327 
1 1 1    6   17    9 o  433.422   3.6801  1877.03   22.476  1967.12   47.871  1797.29   42.369  443.180   5.4008  423.664   5.0003 19.51651 7.360179 
1 1 1    6   17   10 f  203.824   1.9038  414.567   5.4753  451.356   11.542  381.361   10.417  212.405   2.7169  195.243   2.6677 17.16154 3.807645 
1 1 1    6   17   11 o  142.572   1.4304  203.320   2.8833  203.062   5.6924  203.584   5.8429  142.480   1.9976  142.663   2.0478 -0.1821136 2.860771 
1 1 1    6   17   12 o  405.456   3.4490  1646.11   19.763  1737.33   40.581  1559.51   38.523  416.400   4.8729  394.513   4.8823 21.88672 6.897959 
1 1 1    6   17   13 o  207.672   1.9825  431.717   5.8207  419.881   11.649  443.538   11.634  204.824   2.8437  210.520   2.7631 -5.696091 3.964977 
1 1 1    6   17   14 o  100.588   1.2221  101.116   1.7340   98.897   3.3085  103.560   3.6434   99.431   1.6637  101.746   1.7904 -2.314674 2.444113 
1 1 1    6   17   15 o   74.404   1.1452   54.714   1.1897   68.886   2.6726   43.343   2.1443   82.984   1.6103   65.824   1.6288 17.16003 2.290432 
1 1 1    6   17   16 o  285.780   2.6990  818.273   10.905  848.679   22.100  788.652   21.529  291.024   3.7969  280.537   3.8370 10.48685 5.398099 
1 1 1    6   17   17 o  148.084   1.6400  219.098   3.4269  229.214   7.2100  209.934   6.5311  151.333   2.3822  144.835   2.2547 6.497879 3.279954 
1 1 1    6   17   18 o  276.720   2.5587  767.162   10.013  771.710   20.020  762.611   20.032  277.543   3.6067  275.898   3.6304 1.644440 5.117436 
1 1 1    6   17   19 f  102.243   1.3458  104.645   1.9390  105.517   3.7079  103.689   4.0643  102.693   1.8053  101.793   1.9963 0.8996429 2.691570 
1 1 1    6   17   20 o   51.339   1.2853   26.164   0.9201   33.608   2.0337   20.014   1.6804   57.955   1.7545   44.722   1.8787 13.23306 2.570570 
1 1 1    6   17   21 o  130.445   1.5816  169.102   2.8873  155.842   5.2224  185.496   6.4573  124.777   2.0927  136.113   2.3720 -11.33625 3.163216 
1 1 1    6   17   22 o   53.183   1.2326   28.175   0.9093   27.169   1.6159   29.470   2.0797   52.107   1.5505   54.259   1.9165 -2.152256 2.465190 
1 1 1    6   17   23 o   99.290   1.4399   98.657   2.0201   95.806   3.9168  101.692   4.1718   97.812   2.0022  100.767   2.0700 -2.954948 2.879887 
1 1 1    6   17   24 o  111.270   1.3769  123.975   2.1458  123.273   3.9659  124.803   4.6756  110.943   1.7874  111.597   2.0949 -0.6541443 2.753752 
1 1 1    6   17   25 o   62.675   1.2609   39.250   1.0836   38.621   1.8862   40.099   2.5467   62.103   1.5186   63.247   2.0133 -1.143978 2.521797 
1 1 1    6   17   26 o  134.400   1.6222  180.543   3.0503  190.535   6.7707  172.351   5.5511  137.732   2.4579  131.069   2.1176 6.662735 3.244344 
1 1 1    6   17   27 o  104.100   1.4140  108.455   2.0747  122.527   4.3807   95.794   3.9414  110.500   1.9822   97.699   2.0171 12.80109 2.828042 
1 1 1    6   17   28 o   13.905   2.9784   1.8987   0.6463   1.1520   1.1581   2.8416   1.4623   11.407   4.0425   16.404   4.3752 -4.996989 5.956891 
1 1 1    6   17   29 o   56.618   1.3501   32.162   1.0595   31.946   1.8954   32.437   2.4023   56.428   1.6795   56.807   2.1145 -0.3783493 2.700296 
1 1 1    6   17   30 o   21.271   2.6773   4.7415   0.7579   4.9981   1.3363   4.4052   1.7510   22.214   3.0078   20.328   4.4300 1.886599 5.354580 
1 1 1    6   17   31 o   96.527   1.4474   93.945   1.9729   98.986   3.9229   88.845   3.9690   99.157   1.9781   93.896   2.1135 5.260887 2.894815 
1 1 1    6   17   32 o   39.312   1.7925   15.897   0.9704   13.603   2.1012   17.867   1.8033   36.561   2.8736   42.063   2.1435 -5.502113 3.584998 
1 1 1    6   17   33 o   47.897   1.6164   23.140   1.0898   25.694   2.3562   20.942   2.0275   50.328   2.3409   45.466   2.2297 4.862068 3.232865 
1 1 1    6   17   34 o   54.804   1.5868   30.525   1.2190   31.036   2.2794   29.937   2.6204   55.362   2.0586   54.246   2.4153 1.116776 3.173611 
1 1 1    6   17   35 o   27.353   2.4397   7.7285   0.8861   7.4803   1.4623   8.1101   2.2487   27.009   2.7071   27.696   4.0595 -0.6878910 4.879352 
1 1 1    6   17   36 o   29.349   2.1285   9.1193   0.8557   11.216   1.6650   6.9028   1.7603   33.052   2.5188   25.646   3.4318 7.406324 4.256972 
1 1 1    6   17   37 o   33.777   2.0518   11.917   0.9712   11.167   2.0490   12.592   1.8463   32.652   3.1377   34.903   2.6449 -2.250664 4.103697 
1 1 1    6   17   38 o   9.6387   2.9529   0.0565   0.7409  -0.1997   1.4008   0.3441   1.5729   8.9720   3.9658   10.305   4.3762 -1.333471 5.905811 
1 1 1    6   17   39 o   12.202   3.5303   1.0085   0.9876   0.2949   1.9907   1.7111   1.9599   11.118   4.8261   13.287   5.1536 -2.168476 7.060525 
1 1 1    6   17   40 o   40.245   2.0291   17.059   1.1455   16.208   2.1074   18.073   2.5098   39.288   2.6820   41.203   3.0457 -1.915058 4.058250 
1 1 1    6   17   41 o   60.034   1.7743   37.696   1.5000   34.022   2.8017   41.930   3.2287   56.957   2.4595   63.111   2.5579 -6.153660 3.548515 
1 1 1    6   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   18    1 o  253.745   4.2325  644.207   21.479  644.207   21.479  ?   ?   253.745   4.2325  ?   ?       ?      ? 
1 1 1    6   18    2 o  266.780   3.1603  710.927   11.898  679.941   22.687  745.098   25.018  260.682   4.3514  272.879   4.5842 -12.19604 6.320538 
1 1 1    6   18    3 o  382.177   3.8683  1470.66   20.523  1379.73   45.118  1546.54   37.647  371.233   6.0768  393.120   4.7883 -21.88657 7.736629 
1 1 1    6   18    4 o  247.351   2.7479  616.155   9.2555  586.325   21.621  638.484   16.183  242.062   4.4659  252.640   3.2028 -10.57784 5.495714 
1 1 1    6   18    5 o   99.403   1.2496   99.345   1.7405   90.989   3.6465  106.976   3.3300   95.382   1.9115  103.424   1.6099 -8.042328 2.499117 
1 1 1    6   18    6 o  244.284   2.1623  597.042   7.4684  590.198   15.047  603.786   14.829  242.893   3.0974  245.675   3.0179 -2.782410 4.324534 
1 1 1    6   18    7 o  118.764   1.3119  141.000   2.1942  142.399   4.6479  139.748   4.1564  119.321   1.9477  118.207   1.7581 1.114006 2.623807 
1 1 1    6   18    8 o  125.952   1.3962  158.674   2.4867  158.269   5.0074  159.074   4.9398  125.792   1.9903  126.112   1.9585 -0.3198624 2.792333 
1 1 1    6   18    9 o   94.228   1.2247   88.805   1.6320   88.664   3.2563   88.947   3.2717   94.153   1.7293   94.303   1.7347 -0.1498871 2.449369 
1 1 1    6   18   10 o   60.152   0.9107   34.367   0.7391   25.077   1.1981   49.327   1.9292   50.074   1.1963   70.229   1.3735 -20.15453 1.821456 
1 1 1    6   18   11 o  320.034   2.7245  1024.39   12.319  1088.37   25.451  964.380   23.876  329.707   3.8597  310.360   3.8464 19.34680 5.449071 
1 1 1    6   18   12 o   71.256   1.0138   50.232   1.0095   62.884   2.2548   39.976   1.8278   79.291   1.4219   63.220   1.4456 16.07140 2.027694 
1 1 1    6   18   13 o   81.538   1.4185   66.500   2.3132   66.500   2.3132  ?   ?    81.538   1.4185  ?   ?       ?      ? 
1 1 1    6   18   14 o  102.413   1.2535  104.044   1.7857   96.842   3.1703  113.332   4.0888   98.392   1.6110  106.433   1.9208 -8.040970 2.507010 
1 1 1    6   18   15 o  163.118   1.7835  266.293   4.1140  271.432   8.2882  261.227   8.1684  164.681   2.5165  161.555   2.5281 3.126099 3.567030 
1 1 1    6   18   16 o  148.758   1.6117  216.209   3.2951  184.169   5.5910  262.192   8.0241  135.666   2.0606  161.849   2.4789 -26.18317 3.223480 
1 1 1    6   18   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   18   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   18   19 o   82.597   1.1595   66.928   1.3192   58.534   2.2579   78.726   3.1734   76.492   1.4759   88.702   1.7888 -12.20957 2.319071 
1 1 1    6   18   20 o   89.498   1.1850   80.135   1.4997   78.981   2.9645   81.316   3.0351   88.847   1.6683   90.150   1.6834 -1.303162 2.370030 
1 1 1    6   18   21 o   92.151   1.3046   85.506   1.6855   95.005   3.2901   75.528   3.4560   97.437   1.6883   86.865   1.9893 10.57136 2.609160 
1 1 1    6   18   22 o   49.993   1.4310   25.379   0.9856   28.265   1.8217   21.977   2.1473   53.142   1.7140   46.843   2.2920 6.298885 2.862021 
1 1 1    6   18   23 o  138.221   1.9730  193.359   3.6759  201.597   6.3345  181.970   8.7583  141.839   2.2330  134.603   3.2534 7.236313 3.945965 
1 1 1    6   18   24 o   54.730   1.2121   29.894   0.9334   31.820   2.0152   28.232   1.7388   56.362   1.7877   53.097   1.6373 3.265766 2.424235 
1 1 1    6   18   25 o  135.221   1.5702  183.272   2.9999  194.577   6.1962  172.662   5.8153  139.259   2.2247  131.184   2.2165 8.075119 3.140391 
1 1 1    6   18   26 o   98.749   1.3288   97.940   1.8454  100.550   3.5144   95.054   3.8861  100.154   1.7545   97.345   1.9960 2.809845 2.657512 
1 1 1    6   18   27 o   90.952   1.3756   83.058   1.7670   89.140   3.5727   77.107   3.4959   94.256   1.8952   87.648   1.9943 6.608055 2.751193 
1 1 1    6   18   28 o   77.381   1.3571   60.167   1.4819   65.833   3.0106   54.675   2.9184   80.980   1.8588   73.781   1.9777 7.199570 2.714164 
1 1 1    6   18   29 o   30.039   2.0196   9.1136   0.8575   9.1638   1.7510   9.0655   1.6804   30.114   2.9073   29.963   2.8041 0.1511116 4.039234 
1 1 1    6   18   30 o   73.762   1.3762   54.839   1.4260   63.904   2.9276   46.230   2.7802   79.741   1.8357   67.782   2.0508 11.95880 2.752375 
1 1 1    6   18   31 o   14.094   3.4047   1.6689   0.8840   2.7433   1.4008  -0.1690   2.3962   16.013   4.2875   12.176   5.2902 3.836658 6.809466 
1 1 1    6   18   32 f   91.851   1.4727   85.296   1.9097   89.192   3.7693   81.294   3.8707   94.013   2.0047   89.689   2.1579 4.323425 2.945362 
1 1 1    6   18   33 o   45.357   1.6247   21.066   0.9991   22.106   1.7449   19.673   2.3378   46.791   1.8646   43.923   2.6613 2.868153 3.249448 
1 1 1    6   18   34 o   19.871   3.1453   4.3252   0.8477   4.3930   1.9507   4.2731   1.4991   19.843   4.9309   19.899   3.9061 -0.5624580E-01 6.290590 
1 1 1    6   18   35 f   23.736   2.7404   6.0219   0.8866   5.9290   1.9292   6.1010   1.6404   23.271   4.3072   24.200   3.3893 -0.9295769 5.480779 
1 1 1    6   18   36 f   16.156   3.4682   2.8078   0.9185   1.3455   1.7357   4.4513   1.9507   12.604   4.8579   19.709   4.9512 -7.105047 6.936381 
1 1 1    6   18   37 o   23.982   2.8292   6.1669   0.9288   4.9582   1.6589   7.7046   2.1105   21.171   4.0627   26.792   3.9386 -5.620628 5.658429 
1 1 1    6   18   38 o   43.521   1.8181   19.699   1.1158   18.963   2.2948   20.395   2.1719   42.653   2.6901   44.390   2.4464 -1.736946 3.636111 
1 1 1    6   18   39 o   36.086   1.8202   13.800   0.9028   15.305   1.6650   12.018   1.9722   38.498   2.1625   33.674   2.9284 4.824543 3.640335 
1 1 1    6   18   40 o   11.624   3.5099   0.5814   0.9521   1.1981   1.3701  -0.8233   3.1212   11.290   4.3251   11.958   5.5291 -0.6685076 7.019800 
1 1 1    6   18   41 o   11.921   3.7023   0.3662   1.1869   1.2073   1.8340  -1.1766   3.3638   11.937   4.8651   11.905   5.5821 0.3213882E-01 7.404632 
1 1 1    6   19    0 o   56.087   1.3190   27.014   0.7046   22.905   0.9062   41.374   3.1672   47.858   0.9468   64.316   2.4622 -16.45768 2.638003 
1 1 1    6   19    1 o  153.620   2.0012  233.769   3.4914  230.034   5.0473  242.150   11.326  151.662   1.6640  155.577   3.6401 -3.915482 4.002436 
1 1 1    6   19    2 o  131.626   1.3712  173.179   2.5487  170.216   4.9183  176.367   5.2900  130.459   1.8850  132.794   1.9918 -2.334961 2.742343 
1 1 1    6   19    3 o  262.491   2.3060  688.629   8.5475  709.883   17.799  668.992   16.444  266.382   3.3409  258.601   3.1795 7.780975 4.612036 
1 1 1    6   19    4 o  207.370   1.9114  428.721   5.5840  401.949   10.472  459.301   11.962  200.460   2.6121  214.280   2.7913 -13.82021 3.822884 
1 1 1    6   19    5 o  306.538   2.7009  937.791   11.671  995.450   24.831  886.652   22.023  315.399   3.9364  297.677   3.6992 17.72241 5.401795 
1 1 1    6   19    6 o  221.428   1.9960  489.177   6.2302  519.807   13.262  462.038   11.750  227.945   2.9090  214.911   2.7338 13.03401 3.991976 
1 1 1    6   19    7 o  190.704   1.9373  363.734   5.2218  368.713   10.694  358.981   10.205  191.978   2.7851  189.430   2.6937 2.547928 3.874614 
1 1 1    6   19    8 o  128.776   1.3337  164.970   2.4161  182.609   5.2500  149.932   4.4759  135.117   1.9428  122.434   1.8279 12.68306 2.667489 
1 1 1    6   19    9 o  248.044   2.2524  615.272   7.8964  640.573   16.223  591.280   15.385  253.008   3.2061  243.080   3.1645 9.927353 4.504774 
1 1 1    6   19   10 o  303.279   2.7012  920.671   11.583  949.521   23.492  892.609   22.850  307.965   3.8140  298.592   3.8262 9.373047 5.402447 
1 1 1    6   19   11 o  240.323   2.2071  575.412   7.4463  540.745   13.698  616.704   16.315  232.441   2.9466  248.205   3.2867 -15.76366 4.414116 
1 1 1    6   19   12 o  241.689   2.2104  582.389   7.5241  634.248   16.177  537.295   14.067  251.699   3.2136  231.678   3.0358 20.02075 4.420788 
1 1 1    6   19   13 o  213.635   2.0436  456.365   6.1538  446.730   11.680  467.094   13.007  211.263   2.7643  216.006   3.0108 -4.743164 4.087270 
1 1 1    6   19   14 o  209.406   2.1598  436.195   6.3507  483.185   13.971  397.037   11.643  219.668   3.1801  199.145   2.9232 20.52238 4.319540 
1 1 1    6   19   15 o  113.531   1.3755  126.981   2.1752  108.346   3.8369  151.376   5.0227  104.064   1.8435  122.998   2.0418 -18.93378 2.750923 
1 1 1    6   19   16 o  226.336   2.1879  512.297   6.9922  535.953   14.607  490.577   13.412  231.334   3.1572  221.338   3.0298 9.996506 4.375819 
1 1 1    6   19   17 o   93.588   2.0762   87.641   3.8861   87.641   3.8861  ?   ?    93.588   2.0762  ?   ?       ?      ? 
1 1 1    6   19   18 o   15.086   2.4512   2.2855   0.5625   0.8509   1.0629   3.8984   1.1950   10.443   3.8550   19.729   3.0286 -9.285737 4.902414 
1 1 1    6   19   19 o   68.625   1.1103   47.004   1.0562   46.160   1.8831   48.083   2.4054   67.929   1.3861   69.322   1.7349 -1.393349 2.220652 
1 1 1    6   19   20 o   48.673   1.1721   23.358   0.7962   19.427   1.4162   28.407   1.8186   44.064   1.6070   53.281   1.7066 -9.217079 2.344125 
1 1 1    6   19   21 o   47.227   1.4425   22.968   0.9147   26.511   1.6404   18.503   2.0675   51.472   1.5935   42.981   2.4051 8.490261 2.885080 
1 1 1    6   19   22 o  113.630   1.5170  128.915   2.4293  120.886   4.5681  138.034   5.1886  109.869   2.0789  117.392   2.2100 -7.523155 3.034072 
1 1 1    6   19   23 o   87.383   1.2682   75.841   1.5373   71.092   2.7126   82.053   3.5482   84.265   1.6095   90.502   1.9603 -6.236671 2.536397 
1 1 1    6   19   24 o   10.811   2.8132   0.8940   0.5737   1.2134   1.0291   0.4915   1.2964   11.356   3.8245   10.266   4.1266 1.089983 5.626369 
1 1 1    6   19   25 o   73.050   1.1894   53.324   1.2230   50.918   2.2886   56.085   2.6266   71.292   1.6051   74.808   1.7555 -3.516396 2.378726 
1 1 1    6   19   26 o   64.709   1.2623   42.051   1.1495   43.205   2.1965   40.784   2.4115   65.652   1.6728   63.766   1.8909 1.886730 2.524660 
1 1 1    6   19   27 o   52.545   1.3752   27.560   1.0160   30.385   2.2149   25.166   1.8770   55.012   2.0131   50.078   1.8741 4.933739 2.750424 
1 1 1    6   19   28 o   36.082   1.7588   13.433   0.8630   15.753   1.5974   10.706   1.8770   39.598   2.0171   32.566   2.8818 7.032627 3.517605 
1 1 1    6   19   29 o   29.503   2.1908   8.8238   0.8927   8.8750   1.5913   8.7583   2.0337   29.647   2.6837   29.358   3.4636 0.2894478 4.381621 
1 1 1    6   19   30 o   51.269   1.4538   26.411   1.0522   28.100   2.2057   24.871   2.0122   52.828   2.0876   49.711   2.0239 3.117390 2.907613 
1 1 1    6   19   31 o   74.987   1.4928   56.716   1.5823   56.580   3.1058   56.857   3.2256   74.907   2.0731   75.067   2.1485 -0.1597214 2.985592 
1 1 1    6   19   32 o   52.330   1.5861   27.775   1.1616   22.263   2.2333   33.749   2.4207   46.868   2.3826   57.793   2.0943 -10.92510 3.172211 
1 1 1    6   19   33 o   15.405   3.4991   2.5086   0.8568   2.6511   1.8862   2.3900   1.5698   15.828   5.1777   14.982   4.7080 0.8459892 6.998137 
1 1 1    6   19   34 o   39.471   1.8351   16.039   0.9963   16.865   1.7910   15.004   2.2456   40.746   2.1977   38.197   2.9395 2.548832 3.670276 
1 1 1    6   19   35 o   24.588   2.0873   6.2361   0.7231   5.9965   1.3640   6.5065   1.5391   24.120   2.8275   25.057   3.0711 -0.9375286 4.174516 
1 1 1    6   19   36 o   34.722   1.9931   12.525   0.9745   13.621   1.9292   11.406   1.9692   36.329   2.6552   33.114   2.9733 3.215019 3.986278 
1 1 1    6   19   37 o   45.606   1.9548   21.555   1.2420   21.326   2.2548   21.836   2.7648   45.499   2.4779   45.713   3.0241 -0.2143173 3.909637 
1 1 1    6   19   38 o   24.978   3.0225   6.9575   1.0234   6.6263   1.8278   7.3789   2.3255   24.747   3.6931   25.208   4.7857 -0.4614639 6.044949 
1 1 1    6   19   39 o   48.630   1.7737   24.563   1.2126   21.194   2.2456   28.517   2.6358   45.041   2.4929   52.219   2.5238 -7.177818 3.547396 
1 1 1    6   19   40 o   13.647   3.6039   1.9598   0.9477   3.0874   2.0920   1.0260   1.7326   15.757   5.4478   11.536   4.7196 4.221416 7.207833 
1 1 1    6   19   41 o   47.437   1.9719   24.090   1.3165   24.889   2.5313   23.224   2.7433   48.445   2.6126   46.429   2.9543 2.016125 3.943765 
1 1 1    6   20    0 o  315.989   3.3689  1008.01   14.347  1049.43   24.696  950.581   34.234  323.854   3.8128  308.123   5.5553 15.73108 6.737857 
1 1 1    6   20    1 o  235.191   2.4406  548.684   6.9215  538.875   10.408  568.160   20.662  232.113   2.2420  238.269   4.3359 -6.156021 4.881263 
1 1 1    6   20    2 o  253.703   2.2571  643.875   8.0969  624.685   16.024  663.478   16.368  249.882   3.2062  257.525   3.1779 -7.643036 4.514285 
1 1 1    6   20    3 o  330.697   2.8988  1094.43   13.556  1098.05   27.313  1090.86   26.914  331.239   4.1229  330.156   4.0759 1.083099 5.797522 
1 1 1    6   20    4 o  411.860   3.4308  1697.80   19.978  1736.04   40.689  1660.91   39.248  416.411   4.8856  407.308   4.8180 9.103333 6.861635 
1 1 1    6   20    5 o   99.400   1.2015   98.111   1.6755  109.013   3.7079   89.125   3.0566  104.400   1.7758   94.399   1.6190 10.00112 2.403047 
1 1 1    6   20    6 o  213.348   1.9709  453.964   5.9258  486.076   12.654  425.681   11.145  220.419   2.8703  206.277   2.7015 14.14211 3.941707 
1 1 1    6   20    7 o  313.634   2.7525  984.548   12.208  973.731   24.250  995.515   24.585  311.900   3.8875  315.368   3.8979 -3.468719 5.505099 
1 1 1    6   20    8 o  144.230   1.5052  208.041   3.0629  206.917   5.8829  209.261   6.3898  143.825   2.0451  144.634   2.2089 -0.8088226 3.010319 
1 1 1    6   20    9 o  252.515   2.2545  638.160   8.0509  633.981   16.073  642.355   16.131  251.686   3.1930  253.344   3.1836 -1.657425 4.508966 
1 1 1    6   20   10 o  158.545   1.6298  251.174   3.6495  233.149   7.0472  270.535   7.5694  152.653   2.3082  164.437   2.3016 -11.78458 3.259651 
1 1 1    6   20   11 o  155.211   1.5944  240.580   3.4879  250.657   7.4066  231.610   6.5925  158.274   2.3398  152.148   2.1665 6.125565 3.188776 
1 1 1    6   20   12 o  104.899   1.1974  109.978   1.7718  122.459   3.6741   98.353   3.4222  110.643   1.6603   99.156   1.7257 11.48752 2.394719 
1 1 1    6   20   13 o  190.868   1.8823  362.580   5.0407  336.955   9.2283  393.425   11.108  183.488   2.5147  198.248   2.8016 -14.76028 3.764666 
1 1 1    6   20   14 o  185.662   1.9166  342.701   4.9691  320.231   8.9395  370.824   11.188  178.871   2.4989  192.453   2.9067 -13.58174 3.833216 
1 1 1    6   20   15 o  110.728   1.3743  122.780   2.1492  127.101   4.2363  118.330   4.3622  112.709   1.8793  108.747   2.0057 3.962257 2.748557 
1 1 1    6   20   16 o  142.784   2.0181  203.267   3.9387  198.614   6.7983  209.676   9.3634  140.873   2.4129  144.695   3.2356 -3.822540 4.036240 
1 1 1    6   20   17 o   13.472   2.8154   1.8086   0.5892   2.3439   0.9523   0.9400   1.5452   15.003   3.2648   11.941   4.5877 3.062180 5.630808 
1 1 1    6   20   18 f  119.108   1.4513  141.959   2.4442  146.359   4.9490  137.665   4.8292  120.932   2.0462  117.285   2.0587 3.647232 2.902633 
1 1 1    6   20   19 o  113.832   1.4222  129.570   2.2831  127.144   4.3530  132.246   4.8015  112.716   1.9310  114.948   2.0886 -2.232231 2.844426 
1 1 1    6   20   20 o  157.674   1.7299  246.917   3.8146  225.657   6.8721  273.442   8.5739  150.123   2.2888  165.226   2.5946 -15.10242 3.459865 
1 1 1    6   20   21 o  160.399   1.7024  257.912   3.8511  262.539   7.4342  252.939   7.9903  161.905   2.2959  158.893   2.5144 3.012238 3.404852 
1 1 1    6   20   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   20   23 o   53.393   1.3523   28.373   1.0147   24.346   1.8770   33.113   2.2088   49.296   1.9038   57.490   1.9210 -8.194202 2.704570 
1 1 1    6   20   24 o  113.571   1.3667  129.526   2.1875  134.950   4.2455  123.762   4.5128  116.042   1.8293  111.100   2.0309 4.942291 2.733320 
1 1 1    6   20   25 o  105.503   1.4378  111.678   2.1434  110.567   4.3745  112.745   4.2025  104.980   2.0835  106.025   1.9818 -1.045357 2.875526 
1 1 1    6   20   26 o   52.860   1.3533   27.237   0.9800   22.585   1.6466   34.075   2.4207   47.460   1.7347   58.260   2.0775 -10.80041 2.706551 
1 1 1    6   20   27 o   74.279   1.3753   55.343   1.4418   53.889   2.7617   56.930   3.0167   73.269   1.8847   75.289   2.0034 -2.020393 2.750568 
1 1 1    6   20   28 o   57.902   1.2397   33.744   1.0107   37.380   2.0214   30.109   2.0214   61.041   1.6557   54.762   1.8456 6.279106 2.479455 
1 1 1    6   20   29 o   9.3664   2.9718  -0.4805   0.7330  -0.3256   1.1366  -0.7619   2.0644   8.1041   3.5785   10.629   4.7456 -2.524611 5.943617 
1 1 1    6   20   30 o   65.006   1.3333   42.399   1.2223   38.108   2.3224   47.167   2.5805   61.543   1.8868   68.469   1.8844 -6.926022 2.666694 
1 1 1    6   20   31 o   52.389   1.4672   28.100   1.0501   30.757   1.8924   24.788   2.3593   55.287   1.7114   49.490   2.3836 5.797222 2.934342 
1 1 1    6   20   32 o   75.586   1.5263   58.093   1.6138   61.489   3.0443   54.261   3.4345   78.031   1.9507   73.141   2.3479 4.889999 3.052511 
1 1 1    6   20   33 o   53.541   1.5384   29.238   1.1445   30.855   2.1105   27.322   2.5006   55.253   1.9098   51.830   2.4123 3.422310 3.076790 
1 1 1    6   20   34 o   42.227   1.6332   18.278   0.9646   15.151   1.9231   21.424   1.9354   38.516   2.4965   45.939   2.1065 -7.422894 3.266426 
1 1 1    6   20   35 o   20.996   3.3952   5.0366   0.9965   3.8584   2.0337   6.1686   1.9538   18.329   5.2672   23.664   4.2857 -5.334938 6.790482 
1 1 1    6   20   36 o   18.425   3.4376   3.9042   0.9830   1.9538   1.9845   5.8184   1.9476   14.079   5.2535   22.770   4.4351 -8.690166 6.875253 
1 1 1    6   20   37 o   14.025   3.5362   2.0847   0.8853   1.9569   1.8708   2.1995   1.6804   13.853   5.1143   14.197   4.8850 -0.3442068 7.072394 
1 1 1    6   20   38 o   19.195   3.2976   4.2642   1.0337   1.3701   2.0644   7.1670   2.0705   12.893   5.1972   25.497   4.0603 -12.60448 6.595216 
1 1 1    6   20   39 o   20.893   3.5812   5.2796   1.0349   5.1917   1.8493   5.3914   2.3501   21.053   4.5222   20.732   5.5543 0.3205700 7.162451 
1 1 1    6   20   40 o   25.026   2.6170   7.0713   0.8528   7.5141   1.4868   6.4758   1.9999   26.600   2.7949   23.452   4.4254 3.147388 5.234091 
1 1 1    6   21    0 o  132.474   1.7407  179.943   3.0851  201.729   5.4221  151.182   7.1578  142.018   1.9089  122.930   2.9113 19.08836 3.481351 
1 1 1    6   21    1 o  337.854   3.5386  1152.70   14.549  1174.52   22.297  1111.73   41.868  342.619   3.2538  333.088   6.2849 9.530975 7.077209 
1 1 1    6   21    2 o  291.529   2.9489  854.988   10.926  867.108   17.357  834.394   29.491  294.399   2.9478  288.659   5.1083 5.740082 5.897840 
1 1 1    6   21    3 f  131.005   1.9276  171.657   5.0504  171.657   5.0504  ?   ?   131.005   1.9276  ?   ?       ?      ? 
1 1 1    6   21    4 o  275.686   3.4744  760.559   19.157  760.559   19.157  ?   ?   275.686   3.4744  ?   ?       ?      ? 
1 1 1    6   21    5 o  473.128   4.8415  2234.50   30.705  2300.40   76.348  2190.17   51.361  478.694   7.9746  467.561   5.4924 11.13281 9.683053 
1 1 1    6   21    6 o   82.101   0.9992   67.304   1.1584   71.682   2.4177   63.277   2.2241   84.660   1.4279   79.542   1.3981 5.117805 1.998368 
1 1 1    6   21    7 o  232.878   2.9450  542.665   13.716  542.665   13.716  ?   ?   232.878   2.9450  ?   ?       ?      ? 
1 1 1    6   21    8 o  234.401   2.1351  549.782   7.0768  538.902   13.981  560.935   14.331  232.054   3.0124  236.749   3.0266 -4.695236 4.270209 
1 1 1    6   21    9 o  295.766   2.6500  875.876   11.082  887.039   22.475  865.016   21.863  297.622   3.7757  293.910   3.7194 3.711700 5.300004 
1 1 1    6   21   10 o  183.264   1.7715  335.902   4.5864  343.050   9.4771  329.198   8.8873  185.149   2.5593  181.378   2.4499 3.771011 3.542919 
1 1 1    6   21   11 o  165.585   1.6673  271.356   3.8279  249.139   6.7154  300.810   8.9026  157.799   2.1278  173.372   2.5675 -15.57219 3.334625 
1 1 1    6   21   12 o  252.396   2.3144  637.369   8.2548  668.940   17.016  607.623   16.033  258.459   3.2918  246.333   3.2543 12.12636 4.628846 
1 1 1    6   21   13 o  216.056   2.1360  467.415   6.5234  489.422   13.188  445.876   12.909  221.091   2.9825  211.020   3.0586 10.07150 4.272045 
1 1 1    6   21   14 o  112.035   1.3995  125.109   2.2078  143.263   4.7094  109.087   4.1564  119.658   1.9679  104.413   1.9904 15.24407 2.798928 
1 1 1    6   21   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   21   17 o  108.428   1.2860  117.656   1.9689  118.297   3.8216  116.976   4.0612  108.734   1.7573  108.121   1.8781 0.6130295 2.572010 
1 1 1    6   21   18 o  120.564   1.4847  145.502   2.5272  144.854   5.2224  146.110   4.8968  120.300   2.1706  120.828   2.0263 -0.5276871 2.969408 
1 1 1    6   21   19 o   71.939   1.2122   51.586   1.2287   56.325   2.6327   47.438   2.3040   75.024   1.7546   68.854   1.6731 6.170685 2.424418 
1 1 1    6   21   20 o   43.031   1.3144   18.572   0.7962   16.208   1.5667   21.016   1.6189   40.238   1.9468   45.823   1.7665 -5.585011 2.628799 
1 1 1    6   21   21 o  117.705   1.5684  138.807   2.6087  140.261   5.1210  137.297   5.3176  118.338   2.1637  117.072   2.2711 1.266647 3.136807 
1 1 1    6   21   22 o  154.356   1.7220  238.071   3.7026  230.692   6.6662  247.290   8.3282  151.715   2.1970  156.997   2.6523 -5.282425 3.444058 
1 1 1    6   21   23 o   23.292   1.9496   5.4579   0.6405   5.8737   1.2749   5.0381   1.2872   24.189   2.6352   22.394   2.8739 1.794666 3.899166 
1 1 1    6   21   24 f   19.040   2.7329   3.7811   0.7219   4.7708   1.4469   2.7955   1.4408   21.757   3.3251   16.323   4.3381 5.434267 5.465833 
1 1 1    6   21   25 o  102.855   1.3799  105.711   1.9867  101.265   3.6250  111.102   4.3960  100.495   1.8035  105.215   2.0891 -4.719559 2.759885 
1 1 1    6   21   26 o   83.355   1.3627   69.733   1.6052   69.903   3.1457   69.556   3.2778   83.465   1.8845   83.244   1.9688 0.2205353 2.725312 
1 1 1    6   21   27 o   58.947   1.4088   35.242   1.1358   37.352   2.0214   32.536   2.5928   61.021   1.6563   56.872   2.2795 4.149490 2.817677 
1 1 1    6   21   28 o   16.596   2.9315   2.9256   0.6896   2.4791   1.3732   3.3761   1.3855   15.342   4.3025   17.851   3.9830 -2.508797 5.863086 
1 1 1    6   21   29 o   30.272   2.0615   9.8507   0.8063   13.784   1.5606   5.6463   1.6681   37.003   2.1087   23.541   3.5430 13.46243 4.122992 
1 1 1    6   21   30 o   13.444   3.3002   1.5362   0.8117   2.7249   1.6988   0.4485   1.5544   16.060   4.8682   10.829   4.4570 5.231359 6.600309 
1 1 1    6   21   31 o   66.764   1.5049   44.272   1.3915   38.630   2.4146   51.944   3.2840   61.885   1.9509   71.643   2.2919 -9.758846 3.009760 
1 1 1    6   21   32 o   23.823   2.5559   5.8802   0.8153   8.4265   1.8678   3.9076   1.4469   28.606   3.2646   19.041   3.9336 9.565809 5.111802 
1 1 1    6   21   33 o   38.797   1.8806   15.378   1.0309   14.371   2.0152   16.432   2.1105   37.489   2.6878   40.106   2.6311 -2.617027 3.761238 
1 1 1    6   21   34 o   12.090   3.7191   0.1825   1.1005   0.1352   1.7633   0.2611   2.9276   10.698   4.5909   13.482   5.8523 -2.783773 7.438138 
1 1 1    6   21   35 o   16.787   3.0584   3.1803   0.7493   3.9997   1.4285   2.2764   1.5759   19.097   3.8751   14.477   4.7327 4.619950 6.116771 
1 1 1    6   21   36 o   34.447   2.2053   12.200   1.0121   11.330   1.6589   13.563   2.5958   33.170   2.5006   35.724   3.6332 -2.554119 4.410526 
1 1 1    6   21   37 f   17.871   3.6936   3.6784   0.9945   2.3685   1.7326   5.4436   2.3347   14.551   4.9624   21.190   5.4723 -6.638912 7.387290 
1 1 1    6   21   38 f   28.656   2.3808   8.7705   0.9564   7.1731   1.7664   10.657   2.0859   25.796   3.4238   31.517   3.3091 -5.721184 4.761611 
1 1 1    6   21   39 o   36.166   2.3109   13.766   1.1532   11.557   1.9753   16.865   2.7709   32.960   2.9965   39.372   3.5189 -6.411659 4.621862 
1 1 1    6   21   40 o   13.482   3.7644   1.8053   1.0874   2.5129   2.0521   1.0076   2.3132   14.562   5.3589   12.402   5.2881 2.159695 7.528718 
1 1 1    6   22    0 o  153.026   1.7610  237.348   3.6540  254.238   6.4266  215.089   8.4695  159.430   2.0155  146.623   2.8882 12.80640 3.521914 
1 1 1    6   22    1 o   72.643   1.1656   54.141   0.9772   56.632   1.4561   49.060   2.9706   75.252   0.9675   70.033   2.1209 5.219002 2.331118 
1 1 1    6   22    2 f  186.182   2.0453  346.305   4.7166  345.090   7.2776  348.543   13.403  185.744   1.9590  186.620   3.5910 -0.8753967 4.090633 
1 1 1    6   22    3 o   85.234   1.0638   72.029   1.2723   83.746   2.8140   62.358   2.3224   91.506   1.5376   78.962   1.4706 12.54386 2.127631 
1 1 1    6   22    4 o  119.879   1.2114  142.975   2.0366  133.801   3.7263  154.033   4.4913  115.662   1.6109  124.096   1.8096 -8.434174 2.422703 
1 1 1    6   22    5 o  211.786   1.9636  445.902   5.8450  499.823   12.786  400.493   10.767  223.501   2.8603  200.071   2.6909 23.43031 3.927109 
1 1 1    6   22    6 o  268.555   2.3950  721.227   9.0877  749.653   18.801  694.631   17.590  273.669   3.4349  263.441   3.3386 10.22781 4.790051 
1 1 1    6   22    7 o  241.587   2.1907  584.013   7.4820  575.536   14.672  592.834   15.268  239.801   3.0592  243.373   3.1367 -3.571777 4.381496 
1 1 1    6   22    8 o  169.550   1.6626  287.630   3.9866  290.712   8.0118  284.578   7.9350  170.454   2.3501  168.646   2.3526 1.808212 3.325294 
1 1 1    6   22    9 o  212.333   1.9667  450.911   5.8965  441.240   11.357  461.353   12.263  209.971   2.7045  214.693   2.8560 -4.722000 3.933317 
1 1 1    6   22   10 o   38.190   1.1105   14.616   0.5732   21.820   1.2841   8.8074   1.0353   46.707   1.3746   29.672   1.7445 17.03514 2.221020 
1 1 1    6   22   11 f  130.872   1.4199  171.005   2.6229  183.334   5.5081  159.796   5.0074  135.365   2.0345  126.379   1.9811 8.986183 2.839730 
1 1 1    6   22   12 o  164.047   1.6871  269.390   3.9121  281.395   7.8705  257.526   7.7783  167.684   2.3468  160.411   2.4245 7.273621 3.374271 
1 1 1    6   22   13 f  119.191   1.3882  141.034   2.3127  129.949   4.1626  154.893   5.2040  113.967   1.8262  124.415   2.0914 -10.44886 2.776487 
1 1 1    6   22   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   22   15 o  202.055   2.9098  409.301   8.3096  430.445   16.798  388.602   16.444  207.227   4.0530  196.883   4.1762 10.34406 5.819528 
1 1 1    6   22   16 o  186.960   2.0273  350.000   5.3592  361.049   10.838  339.192   10.601  189.880   2.8539  184.041   2.8802 5.839600 4.054667 
1 1 1    6   22   17 o   11.488   2.9382   1.0759   0.6142   1.3394   1.2964   0.8387   1.1674   12.275   4.2842   10.702   4.0220 1.573634 5.876311 
1 1 1    6   22   18 o  229.524   2.3059  527.684   7.4808  553.583   15.323  502.978   14.617  235.023   3.2599  224.024   3.2623 10.99992 4.611888 
1 1 1    6   22   19 o  107.395   1.3691  114.453   2.0513  105.357   3.6680  125.995   4.6541  102.602   1.7875  112.187   2.0743 -9.584267 2.738169 
1 1 1    6   22   20 o  125.389   1.5555  157.700   2.7510  164.644   5.3760  150.423   5.6340  128.228   2.0963  122.549   2.2987 5.679024 3.110986 
1 1 1    6   22   21 o  109.706   2.5510  120.677   5.5972  120.677   5.5972  ?   ?   109.706   2.5510  ?   ?       ?      ? 
1 1 1    6   22   22 o   9.8304   3.0339  -0.3306   0.7806   0.1597   1.3056  -1.0598   1.9415   9.6467   4.0361   10.014   4.5309 -0.3674488 6.067877 
1 1 1    6   22   23 o   28.614   1.6618   7.9543   0.6445   5.0319   1.0906   12.177   1.5759   22.389   2.4355   34.839   2.2618 -12.44955 3.323695 
1 1 1    6   22   24 o   30.084   1.6235   9.1176   0.6649   9.2897   1.1551   8.8842   1.5667   30.438   1.8974   29.730   2.6349 0.7085915 3.247001 
1 1 1    6   22   25 o   41.160   1.3494   17.034   0.7805   17.609   1.4838   16.395   1.6466   41.904   1.7704   40.416   2.0370 1.487862 2.698887 
1 1 1    6   22   26 o   38.411   1.5716   15.032   0.8329   10.958   1.6312   19.283   1.7019   32.996   2.4718   43.825   1.9417 -10.82886 3.143259 
1 1 1    6   22   27 o   38.673   1.6785   15.010   0.8781   14.804   1.4930   15.305   2.1320   38.393   1.9444   38.954   2.7365 -0.5612564 3.356967 
1 1 1    6   22   28 o   12.092   3.1006   1.2313   0.6923   1.5790   1.3517   0.8663   1.4193   12.863   4.3831   11.321   4.3867 1.541976 6.201170 
1 1 1    6   22   29 o   49.524   1.6253   24.777   1.1353   25.900   2.2211   23.602   2.3224   50.693   2.1907   48.354   2.4015 2.338970 3.250555 
1 1 1    6   22   30 o   48.866   1.6080   24.148   1.1095   25.064   2.1842   23.203   2.2548   49.826   2.1918   47.905   2.3535 1.920876 3.216025 
1 1 1    6   22   31 o   33.529   2.0642   11.886   0.9276   15.280   1.7787   8.1869   1.9384   38.844   2.2895   28.213   3.4354 10.63147 4.128395 
1 1 1    6   22   32 o   16.273   3.0154   2.8129   0.7950   4.6848   1.5452   0.8294   1.6374   20.918   3.8368   11.629   4.6530 9.288990 6.030837 
1 1 1    6   22   33 f   12.786   2.9713   0.5747   0.8656   2.9798   1.3025  -4.1902   2.5805   16.521   3.9827   9.0504   4.4105 7.470936 5.942616 
1 1 1    6   22   34 o   33.104   1.7270   11.124   0.7780   10.678   1.3271   11.757   1.8801   32.418   2.0469   33.789   2.7820 -1.371441 3.453902 
1 1 1    6   22   35 o   48.232   1.7386   23.741   1.1787   21.095   2.1719   26.880   2.5774   45.347   2.3948   51.118   2.5210 -5.771313 3.477155 
1 1 1    6   22   36 o   20.172   3.5723   4.7270   1.0221   5.5327   2.1043   3.9659   1.9876   21.917   4.9216   18.427   5.1791 3.489212 7.144575 
1 1 1    6   22   37 o   15.386   3.9579   2.6046   1.1198   1.8647   2.0859   3.4621   2.4177   13.803   5.3243   16.970   5.8575 -3.167377 7.915719 
1 1 1    6   22   38 o   25.477   3.0887   7.3656   1.0539   6.8075   1.8217   8.1316   2.5006   24.919   3.6552   26.035   4.9801 -1.115990 6.177485 
1 1 1    6   22   39 o   11.340   3.5062   0.2831   1.0827   0.8878   1.9814  -0.4454   2.3869   11.761   4.9489   10.918   4.9680 0.8430948 7.012360 
1 1 1    6   22   40 o   13.041   3.7262   1.6486   1.0687   1.9845   2.0705   1.2902   2.2088   13.512   5.2855   12.569   5.2536 0.9432678 7.452330 
1 1 1    6   23    0 o  186.330   1.9550  352.783   4.6240  368.308   7.4127  327.042   12.291  191.889   1.9315  180.771   3.3996 11.11781 3.910010 
1 1 1    6   23    1 o  234.035   2.4965  548.993   7.0698  550.689   10.730  545.716   20.724  234.625   2.2867  233.445   4.4387 1.180084 4.993093 
1 1 1    6   23    2 f  224.298   2.2331  510.191   6.5186  533.237   10.730  474.522   16.607  230.874   2.3239  217.721   3.8139 13.15340 4.466105 
1 1 1    6   23    3 o  119.429   1.4453  143.273   2.4061  149.145   4.4483  136.354   5.2408  122.110   1.8214  116.748   2.2445 5.361504 2.890561 
1 1 1    6   23    4 o  323.675   3.8419  1048.92   24.871  1048.92   24.871  ?   ?   323.675   3.8419  ?   ?       ?      ? 
1 1 1    6   23    5 o  277.044   2.3984  768.110   9.3936  753.598   18.426  783.203   19.163  274.378   3.3577  279.710   3.4255 -5.331726 4.796746 
1 1 1    6   23    6 o   63.303   0.9103   39.936   0.8094   38.025   1.4961   42.188   1.7633   61.660   1.2132   64.946   1.3575 -3.286083 1.820614 
1 1 1    6   23    7 o  102.477   1.2709  104.321   1.8303  119.006   4.0059   91.966   3.3700  109.070   1.8364   95.883   1.7573 13.18694 2.541759 
1 1 1    6   23    8 o  273.933   2.4488  751.607   9.4795  760.553   18.629  742.339   19.301  275.602   3.3796  272.264   3.5446 3.337769 4.897551 
1 1 1    6   23    9 o  134.228   1.4808  180.266   2.8109  180.179   5.6310  180.354   5.6125  134.195   2.0981  134.260   2.0902 -0.6544495E-01 2.961525 
1 1 1    6   23   10 o  139.767   1.4674  194.517   2.8873  215.111   6.2331  176.744   5.3791  146.623   2.1255  132.910   2.0236 13.71356 2.934755 
1 1 1    6   23   11 o   65.247   1.1041   42.623   1.0173   44.089   2.0029   41.109   2.0675   66.389   1.5085   64.105   1.6126 2.284203 2.208133 
1 1 1    6   23   12 o  169.159   1.7689  286.051   4.2223  277.180   8.0640  295.800   8.8627  166.415   2.4229  171.903   2.5778 -5.488617 3.537717 
1 1 1    6   23   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   23   14 o  192.127   2.0598  369.547   5.5874  402.687   11.434  337.877   10.927  200.555   2.8506  183.699   2.9742 16.85596 4.119655 
1 1 1    6   23   15 o   19.969   1.9853   3.9822   0.5591   3.5789   1.0629   4.4298   1.1796   18.906   2.8111   21.033   2.8042 -2.127893 3.970638 
1 1 1    6   23   16 o  202.695   2.9645  411.525   12.018  411.525   12.018  ?   ?   202.695   2.9645  ?   ?       ?      ? 
1 1 1    6   23   17 o   99.253   1.3811   98.667   1.9346  100.980   3.7632   96.221   3.9813  100.453   1.8731   98.052   2.0302 2.401443 2.762292 
1 1 1    6   23   18 o  197.949   2.0912  390.854   5.7896  372.437   10.519  413.402   12.878  192.817   2.7276  203.082   3.1706 -10.26506 4.182395 
1 1 1    6   23   19 o  187.417   2.0952  351.997   5.5514  365.445   11.317  339.050   10.896  190.929   2.9637  183.905   2.9625 7.024017 4.190481 
1 1 1    6   23   20 o  111.741   2.6502  125.175   5.9228  125.175   5.9228  ?   ?   111.741   2.6502  ?   ?       ?      ? 
1 1 1    6   23   21 o   76.692   1.2427   58.442   1.3383   50.752   2.4545   67.661   2.9430   71.190   1.7239   82.193   1.7903 -11.00301 2.485356 
1 1 1    6   23   22 o   58.101   1.3069   34.030   1.0640   37.408   2.0582   30.416   2.2026   61.113   1.6840   55.088   1.9992 6.024502 2.613889 
1 1 1    6   23   23 o   24.466   1.8717   5.9683   0.6423   4.9551   1.1796   7.1793   1.4100   22.205   2.6563   26.728   2.6378 -4.523621 3.743499 
1 1 1    6   23   24 o   95.262   1.4669   90.953   1.9735   84.200   3.8093   98.212   4.0950   91.597   2.0794   98.927   2.0697 -7.329651 2.933831 
1 1 1    6   23   25 o   11.395   2.8998   1.0152   0.6131   0.3963   1.1489   1.7234   1.3148   9.5522   3.8662   13.239   4.3229 -3.686523 5.799563 
1 1 1    6   23   26 o   29.606   1.5462   8.9026   0.6338   11.351   1.3056   6.5925   1.2319   33.619   1.9417   25.592   2.4068 8.027536 3.092375 
1 1 1    6   23   27 o   16.130   3.0687   2.7510   0.7541   3.7816   1.4070   1.5606   1.6251   18.943   3.8475   13.318   4.7817 5.625895 6.137430 
1 1 1    6   23   28 o   14.663   3.4651   2.0547   0.8032   1.6650   1.3148   2.6665   2.0644   13.021   4.3229   16.306   5.4167 -3.284646 6.930239 
1 1 1    6   23   29 o   60.566   1.4865   36.558   1.2533   32.984   2.2180   41.202   2.8815   57.237   1.9375   63.895   2.2549 -6.657345 2.972992 
1 1 1    6   23   30 o   16.018   2.8576   2.7596   0.7183   4.0427   1.2165   0.9093   1.7541   19.902   3.0562   12.134   4.8294 7.768502 5.715253 
1 1 1    6   23   31 o   23.043   2.3995   5.4717   0.7804   6.0088   1.6067   4.9643   1.5176   24.156   3.3256   21.930   3.4599 2.225719 4.799018 
1 1 1    6   23   32 o   29.827   2.2184   9.0991   0.9179   6.6263   1.6773   12.088   2.0275   25.330   3.3109   34.324   2.9535 -8.993713 4.436783 
1 1 1    6   23   33 o   18.675   3.3792   3.8882   0.9002   4.5650   1.8739   3.2625   1.7326   20.239   4.7130   17.112   4.8439 3.127548 6.758416 
1 1 1    6   23   34 f   28.785   2.7032   8.7754   1.0861   8.6600   1.9845   8.9149   2.3992   28.727   3.4541   28.843   4.1591 -0.1161156 5.406363 
1 1 1    6   23   35 o   22.624   3.0891   5.6802   0.9621   5.4835   2.0429   5.8552   1.8186   21.887   4.7979   23.361   3.8924 -1.474024 6.178259 
1 1 1    6   23   36 o   42.132   2.1361   19.157   1.2081   22.997   2.2303   14.620   2.6358   47.259   2.3596   37.005   3.5614 10.25394 4.272160 
1 1 1    6   23   37 o   12.907   3.3869   1.6829   0.8228   1.7234   1.5544   1.6374   1.7480   12.882   4.6715   12.931   4.9051 -0.4885864E-01 6.773712 
1 1 1    6   23   38 o   12.988   3.5427   1.4710   0.9780   2.4422   1.7572   0.2519   2.2057   14.527   4.9956   11.450   5.0246 3.076806 7.085429 
1 1 1    6   23   39 o   17.851   4.1967   4.1277   1.3204   5.0319   2.0459   2.4822   3.7233   20.111   5.0817   15.591   6.6802 4.520597 8.393313 
1 1 1    6   24    0 o  167.798   1.9488  282.456   4.0645  284.194   6.3099  279.309   11.422  168.555   1.8718  167.041   3.4188 1.513702 3.897669 
1 1 1    6   24    1 o  250.314   2.6206  625.323   8.1229  620.553   12.515  634.143   23.144  249.040   2.5127  251.588   4.5997 -2.547943 5.241254 
1 1 1    6   24    2 o  132.239   1.7273  164.250   2.5261  148.970   3.5205  203.062   8.9426  122.042   1.4423  142.436   3.1392 -20.39380 3.454666 
1 1 1    6   24    3 o  227.765   2.4269  510.281   6.7481  490.620   10.181  548.935   20.014  221.443   2.2987  234.087   4.2749 -12.64413 4.853759 
1 1 1    6   24    4 o  162.957   1.6491  265.555   3.7930  269.599   7.9073  261.826   7.2899  164.146   2.4086  161.768   2.2532 2.377319 3.298227 
1 1 1    6   24    5 o  199.365   1.9035  397.473   5.3625  411.694   11.065  384.101   10.405  202.821   2.7279  195.910   2.6555 6.910507 3.806967 
1 1 1    6   24    6 o   12.043   2.1812   1.4922   0.3816   0.9923   0.7281   2.0429   0.8018   10.067   3.2116   14.019   2.9524 -3.951556 4.362478 
1 1 1    6   24    7 o  173.356   1.7152  300.179   4.1960  315.814   8.8289  286.018   7.9964  177.647   2.4850  169.065   2.3649 8.581818 3.430412 
1 1 1    6   24    8 o  213.710   1.9875  457.231   6.0051  461.816   11.882  452.545   12.141  214.797   2.7660  212.623   2.8549 2.173645 3.975089 
1 1 1    6   24    9 o   69.229   0.9583   47.456   0.9249   43.125   1.6466   53.007   2.1105   65.663   1.2538   72.796   1.4496 -7.133423 1.916598 
1 1 1    6   24   10 o   40.453   1.1043   16.310   0.6248   20.327   1.3486   12.841   1.1643   45.079   1.4958   35.828   1.6248 9.251217 2.208539 
1 1 1    6   24   11 o  142.131   1.5827  201.836   3.1570  197.674   5.8552  206.706   6.8506  140.551   2.0830  143.711   2.3834 -3.160583 3.165359 
1 1 1    6   24   12 o  242.534   4.4015  589.913   21.350  589.913   21.350  ?   ?   242.534   4.4015  ?   ?       ?      ? 
1 1 1    6   24   13 o  212.568   2.2521  452.749   6.7637  478.080   13.581  427.619   13.474  218.501   3.1078  206.635   3.2603 11.86688 4.504231 
1 1 1    6   24   14 o   80.657   1.2756   64.991   1.4425   63.818   2.6665   66.374   3.1427   79.868   1.6693   81.445   1.9293 -1.577492 2.551237 
1 1 1    6   24   15 o   65.519   1.1905   43.025   1.1002   45.386   2.1627   40.581   2.2395   67.353   1.6055   63.685   1.7582 3.667759 2.380971 
1 1 1    6   24   16 o  166.710   1.9282  278.335   4.5458  282.347   9.1054  274.336   9.0778  167.911   2.7114  165.509   2.7424 2.402161 3.856449 
1 1 1    6   24   17 o   24.388   1.6688   5.8529   0.5636   4.2793   0.9953   7.9073   1.2995   20.673   2.4073   28.103   2.3119 -7.430094 3.337698 
1 1 1    6   24   18 o  143.154   2.4035   0.0000   0.0000  ?   ?   205.249   6.8813  ?   ?   143.154   2.4035      ?      ? 
1 1 1    6   24   19 o   84.364   1.5107   71.244   1.7826   70.886   3.2778   71.670   3.9076   84.142   1.9478   84.585   2.3099 -0.4425964 3.021469 
1 1 1    6   24   20 o   49.547   1.2768   24.338   0.8739   22.693   1.5237   26.551   2.0490   47.610   1.6002   51.483   1.9900 -3.872837 2.553573 
1 1 1    6   24   21 o   45.418   1.2847   20.744   0.8203   22.336   1.5944   19.056   1.6896   47.226   1.6880   43.610   1.9372 3.616386 2.569438 
1 1 1    6   24   22 o   79.182   1.3390   62.642   1.4777   60.801   2.6665   64.930   3.3147   77.899   1.7115   80.465   2.0597 -2.566360 2.677985 
1 1 1    6   24   23 o   74.140   1.2499   55.087   1.3088   59.428   2.6757   50.931   2.5620   77.002   1.7374   71.279   1.7972 5.722870 2.499717 
1 1 1    6   24   24 o   15.101   2.7160   2.3727   0.5829   1.8463   1.0783   2.9921   1.2687   13.345   3.8354   16.857   3.8467 -3.511773 5.432041 
1 1 1    6   24   25 o   62.911   1.4001   39.603   1.2416   36.443   2.3378   43.183   2.6481   60.249   1.9401   65.573   2.0192 -5.324329 2.800200 
1 1 1    6   24   26 o   81.978   1.3549   67.481   1.5703   70.054   3.1795   64.970   3.1027   83.525   1.9033   80.432   1.9288 3.092453 2.709776 
1 1 1    6   24   27 o   73.358   1.3202   54.118   1.3669   55.536   2.6665   52.626   2.8047   74.358   1.7930   72.357   1.9381 2.000626 2.640303 
1 1 1    6   24   28 o   41.438   1.7700   17.357   1.0360   16.518   2.0828   18.186   2.0613   40.429   2.5759   42.446   2.4281 -2.017059 3.539920 
1 1 1    6   24   29 o   45.200   1.5755   20.548   1.0030   23.402   2.1381   18.026   1.8893   48.146   2.2204   42.253   2.2357 5.893120 3.150969 
1 1 1    6   24   30 o   39.086   1.8189   15.485   1.0014   17.716   2.1043   13.458   1.9108   41.780   2.5183   36.392   2.6253 5.388233 3.637872 
1 1 1    6   24   31 o   47.533   1.7874   22.943   1.1989   21.086   2.2825   24.997   2.5252   45.519   2.5072   49.547   2.5483 -4.027359 3.574873 
1 1 1    6   24   32 o   50.326   1.5705   25.651   1.1148   28.096   2.3593   23.461   2.1135   52.585   2.2433   48.067   2.1985 4.518421 3.141013 
1 1 1    6   24   33 o   25.831   3.0993   7.7794   0.9766   9.6307   1.6527   5.1057   2.3869   30.627   2.6982   21.036   5.5805 9.590803 6.198548 
1 1 1    6   24   34 o   26.075   2.7227   7.7074   0.8970   11.366   1.8033   4.0858   1.7848   33.186   2.7169   18.964   4.7191 14.22258 5.445307 
1 1 1    6   24   35 o   24.925   2.8158   6.6570   0.9350   4.1195   1.6435   10.005   2.1688   19.112   4.3896   30.739   3.5279 -11.62618 5.631549 
1 1 1    6   24   36 o   9.7644   3.0441  -0.0865   0.7993  -0.0707   1.4008  -0.1075   1.8616   9.1555   4.0111   10.373   4.5802 -1.217778 6.088287 
1 1 1    6   24   37 o   15.470   4.0241   2.5471   1.2165   3.4836   1.9323   0.9554   3.2840   16.931   5.2040   14.008   6.1393 2.923157 8.048166 
1 1 1    6   24   38 o   33.542   2.1610   11.988   1.0172   11.947   1.9016   12.036   2.1873   33.629   2.8272   33.455   3.2689 0.1742630 4.321956 
1 1 1    6   24   39 o   13.354   3.8450   1.3941   1.1530   2.2456   1.7080  -0.3748   3.5482   13.877   4.9102   12.831   5.9182 1.046208 7.689911 
1 1 1    6   25    0 o  180.313   2.0901  324.690   4.5644  323.107   6.9151  327.764   13.428  179.716   1.9239  180.910   3.7112 -1.193542 4.180197 
1 1 1    6   25    1 o  256.266   2.6687  657.911   8.7077  658.421   13.796  657.039   23.608  256.497   2.6894  256.035   4.6104 0.4624634 5.337436 
1 1 1    6   25    2 o  205.230   2.2580  421.479   5.8331  420.996   9.1361  422.332   16.134  205.126   2.2270  205.334   3.9288 -0.2076569 4.516021 
1 1 1    6   25    3 o  122.001   1.6635  153.527   2.5482  166.416   4.1042  132.419   6.7215  128.984   1.5910  115.018   2.9219 13.96581 3.326994 
1 1 1    6   25    4 o  369.831   3.8035  1378.48   18.064  1397.23   28.997  1347.49   47.911  373.474   3.8820  366.188   6.5418 7.285889 7.606946 
1 1 1    6   25    5 o  223.140   2.2121  497.101   6.9526  472.200   13.050  525.496   14.881  217.186   3.0043  229.095   3.2477 -11.90852 4.424204 
1 1 1    6   25    6 o  244.079   2.3159  596.526   7.9940  592.435   15.931  600.646   16.045  243.239   3.2748  244.919   3.2756 -1.679840 4.631844 
1 1 1    6   25    7 o  125.919   1.4829  157.382   2.6218  181.518   5.7754  137.315   4.8015  134.689   2.1440  117.150   2.0493 17.53887 2.965854 
1 1 1    6   25    8 o  290.126   2.7478  843.403   11.272  819.354   22.324  867.932   22.770  285.946   3.9036  294.306   3.8684 -8.359985 5.495648 
1 1 1    6   25    9 o  127.670   1.5141  162.503   2.7234  176.075   5.8368  150.632   5.1057  132.647   2.2001  122.694   2.0806 9.952751 3.028144 
1 1 1    6   25   10 o  162.382   1.7506  263.749   4.0169  271.620   8.2821  256.337   7.7998  164.730   2.5138  160.033   2.4369 4.696930 3.501141 
1 1 1    6   25   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   25   12 o  125.215   1.7153  156.928   3.0365  162.739   6.1194  151.204   6.0273  127.517   2.3994  122.913   2.4518 4.604645 3.430583 
1 1 1    6   25   13 o   32.612   1.4026   10.595   0.6443   9.6553   1.2042   11.677   1.3855   31.064   1.9383   34.160   2.0279 -3.096258 2.805277 
1 1 1    6   25   14 o   90.745   1.3580   82.434   1.7418   85.251   3.4744   79.602   3.4929   92.302   1.8821   89.188   1.9581 3.113113 2.715992 
1 1 1    6   25   15 o  102.434   1.4075  105.153   2.0335  115.403   4.1073   95.103   4.0274  107.387   1.9124   97.480   2.0657 9.907173 2.815031 
1 1 1    6   25   16 o   88.491   1.4150   78.138   1.7657   84.548   3.7509   72.438   3.3362   91.908   2.0406   85.075   1.9607 6.833344 2.829919 
1 1 1    6   25   17 o  121.105   1.5555  147.040   2.6510  150.399   5.0565  143.339   5.5726  122.570   2.0627  119.641   2.3289 2.929237 3.111029 
1 1 1    6   25   18 o   65.548   1.2449   42.496   1.1408   36.836   2.0429   49.653   2.5835   60.667   1.6837   70.429   1.8342 -9.761860 2.489770 
1 1 1    6   25   19 o   6.6340   3.1697  -1.5821   1.1735  -1.5821   1.1735  ?   ?    6.6340   3.1697  ?   ?       ?      ? 
1 1 1    6   25   20 o   92.150   2.0102   0.0000   0.0000  ?   ?    85.088   3.7048  ?   ?    92.150   2.0102      ?      ? 
1 1 1    6   25   21 o   74.469   1.2955   55.462   1.3594   48.479   2.5958   63.139   2.8539   69.554   1.8661   79.383   1.7975 -9.828606 2.591006 
1 1 1    6   25   22 o   82.675   1.3312   68.461   1.5549   65.943   3.0075   71.157   3.2195   81.105   1.8541   84.244   1.9108 -3.138458 2.662458 
1 1 1    6   25   23 o   27.652   1.8031   8.0028   0.6604   4.7616   1.3087   11.305   1.3332   21.738   3.0101   33.567   1.9860 -11.82892 3.606200 
1 1 1    6   25   24 o   74.577   1.3190   55.674   1.3882   60.343   2.9215   51.447   2.6450   77.547   1.8837   71.608   1.8469 5.939529 2.638012 
1 1 1    6   25   25 o   58.158   1.2906   34.010   1.0587   32.127   2.1565   35.826   2.0797   56.564   1.9063   59.752   1.7403 -3.187813 2.581210 
1 1 1    6   25   26 o   65.806   1.4293   43.520   1.3300   44.682   2.6911   42.384   2.6296   66.675   2.0180   64.937   2.0247 1.738167 2.858685 
1 1 1    6   25   27 o   11.304   3.1794   0.7351   0.7476   0.7404   1.7172   0.7311   1.3240   11.838   4.7533   10.769   4.2238 1.068746 6.358815 
1 1 1    6   25   28 o   14.022   3.2910   1.8416   0.7846   0.9431   1.4469   2.9061   1.7142   11.509   4.4355   16.535   4.8632 -5.026816 6.582092 
1 1 1    6   25   29 o   31.902   1.9514   10.373   0.8422   10.519   1.4469   10.171   2.0152   32.257   2.2428   31.546   3.1941 0.7108727 3.902840 
1 1 1    6   25   30 o   27.467   2.0897   8.0189   0.7638   10.770   1.4961   5.1487   1.5606   32.596   2.2949   22.339   3.4930 10.25694 4.179399 
1 1 1    6   25   31 o   23.812   2.3158   6.2362   0.6948   7.9780   1.2749   4.1503   1.5268   28.035   2.2737   19.589   4.0351 8.446560 4.631648 
1 1 1    6   25   32 o   28.909   2.2534   8.1211   0.8453   6.4973   1.3025   11.124   2.4084   25.207   2.5836   32.610   3.6928 -7.402761 4.506866 
1 1 1    6   25   33 o   19.411   2.7562   4.0705   0.7267   4.1257   1.2933   3.9997   1.6589   19.898   3.2498   18.923   4.4524 0.9748611 5.512318 
1 1 1    6   25   34 o   24.117   2.6346   6.1540   0.8937   5.3975   1.6558   7.0410   1.9415   22.537   3.6735   25.697   3.7776 -3.160069 5.269227 
1 1 1    6   25   35 o   39.687   1.9157   16.337   1.0684   16.540   2.0183   16.110   2.2702   40.042   2.5202   39.332   2.8860 0.7107849 3.831488 
1 1 1    6   25   36 o   12.520   3.8876   0.1560   1.3296   1.0875   2.2026  -1.2626   3.3546   12.717   5.2764   12.323   5.7109 0.3942337 7.775250 
1 1 1    6   25   37 o   38.773   2.0805   15.973   1.1400   15.959   2.3255   15.987   2.2364   38.707   3.0039   38.838   2.8792 -0.1302719 4.160929 
1 1 1    6   25   38 f   13.957   3.8360   2.0827   1.0493   1.7848   1.7756   2.5129   2.5651   13.009   4.9411   14.904   5.8690 -1.894484 7.672044 
1 1 1    6   25   39 o   10.152   3.2416  -0.8353   1.0636   0.7373   1.8155  -3.0597   2.5682   11.129   4.7126   9.1741   4.4523 1.954837 6.483171 
1 1 1    6   26    0 o   92.854   1.4665   81.528   1.4137   75.869   1.9200   97.327   5.3606   87.097   1.1022   98.612   2.7180 -11.51517 2.933032 
1 1 1    6   26    1 o  146.991   1.9002  219.001   3.3396  224.704   5.0627  207.947   9.8120  149.876   1.6889  144.105   3.4044 5.771027 3.800364 
1 1 1    6   26    2 o  224.180   2.5130  505.064   6.9098  509.061   10.617  497.615   19.790  225.549   2.3536  222.810   4.4410 2.738785 5.026060 
1 1 1    6   26    3 o  240.449   2.6182  581.555   7.9375  588.051   12.503  570.261   21.737  242.399   2.5790  238.499   4.5571 3.900238 5.236302 
1 1 1    6   26    4 o   55.469   1.3672   31.683   0.8484   33.159   1.2411   28.493   2.6819   57.580   1.0777   53.357   2.5131 4.222363 2.734439 
1 1 1    6   26    5 o  173.428   1.7642  301.033   4.3247  300.245   8.8074  301.793   8.4971  173.202   2.5425  173.654   2.4466 -0.4514465 3.528475 
1 1 1    6   26    6 o   96.467   1.2259   92.220   1.6539  103.794   3.7263   82.984   2.9737  101.856   1.8292   91.079   1.6325 10.77698 2.451740 
1 1 1    6   26    7 o  155.398   1.6848  241.759   3.6909  243.468   7.0748  239.895   7.7169  155.978   2.2679  154.817   2.4922 1.160400 3.369663 
1 1 1    6   26    8 o  110.202   1.4056  121.790   2.1800  126.953   4.1933  116.198   4.5404  112.645   1.8613  107.760   2.1067 4.884811 2.811172 
1 1 1    6   26    9 o  181.123   1.9693  328.415   5.0439  322.572   10.002  334.359   10.174  179.498   2.7862  182.748   2.7837 -3.250320 3.938559 
1 1 1    6   26   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   26   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   26   12 o  145.855   1.7570  212.754   3.5991  210.072   6.7123  215.854   7.7599  144.875   2.3166  146.836   2.6424 -1.960617 3.514069 
1 1 1    6   26   13 f   43.551   1.2029   18.604   0.7184   16.478   1.2196   21.651   1.7480   40.585   1.5025   46.516   1.8789 -5.931126 2.405770 
1 1 1    6   26   14 o  112.553   1.5280  125.959   2.4063  117.194   4.3561  136.778   5.3760  108.214   2.0127  116.892   2.2996 -8.678566 3.055982 
1 1 1    6   26   15 o  135.176   1.6832  182.948   3.2136  182.944   6.2423  182.953   6.6232  135.180   2.3089  135.173   2.4499 0.6286621E-02 3.366451 
1 1 1    6   26   16 o   49.294   1.1988   24.393   0.8246   25.160   1.5237   23.488   1.7971   50.145   1.5193   48.444   1.8548 1.700878 2.397654 
1 1 1    6   26   17 o   92.748   1.9409   86.117   3.6004   86.117   3.6004  ?   ?    92.748   1.9409  ?   ?       ?      ? 
1 1 1    6   26   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   26   19 o  142.003   1.6873  202.191   3.3872  211.065   6.8536  193.520   6.6970  145.087   2.3619  138.918   2.4104 6.168457 3.374697 
1 1 1    6   26   20 o  108.221   1.5087  117.431   2.3083  118.687   4.5681  116.149   4.6664  108.810   2.0991  107.632   2.1677 1.178185 3.017493 
1 1 1    6   26   21 o   62.778   1.3329   39.498   1.1808   39.229   2.2702   39.789   2.4607   62.561   1.8144   62.994   1.9531 -0.4327621 2.665812 
1 1 1    6   26   22 o   61.325   1.3141   37.473   1.1197   35.598   1.9907   39.884   2.5590   59.599   1.6700   63.052   2.0293 -3.452579 2.628113 
1 1 1    6   26   23 o   60.737   1.3736   37.114   1.1741   41.884   2.3747   32.450   2.3224   64.618   1.8375   56.856   2.0424 7.761761 2.747291 
1 1 1    6   26   24 o   57.563   1.2616   33.130   1.0172   31.804   1.8616   34.726   2.2426   56.312   1.6529   58.813   1.9065 -2.500988 2.523290 
1 1 1    6   26   25 o   22.088   2.4449   5.2169   0.7013   6.3560   1.2841   3.8461   1.5452   25.117   2.5563   19.059   4.1684 6.057383 4.889786 
1 1 1    6   26   26 o   19.864   2.4914   4.2548   0.6526   5.3576   1.2104   2.9645   1.4162   23.037   2.6271   16.691   4.2340 6.345119 4.982813 
1 1 1    6   26   27 o   44.203   1.3788   19.612   0.8587   17.123   1.6343   22.367   1.8094   41.251   1.9809   47.156   1.9185 -5.904320 2.757687 
1 1 1    6   26   28 o   32.042   1.9968   10.497   0.8890   11.185   1.6466   9.6891   1.9323   33.248   2.4762   30.836   3.1332 2.411663 3.993560 
1 1 1    6   26   29 o   13.233   3.3627   1.6031   0.7966   1.6773   1.4408   1.5114   1.7818   13.132   4.5228   13.334   4.9774 -0.2025051 6.725354 
1 1 1    6   26   30 o   16.336   3.5791   2.8221   0.9031   2.1565   1.6036   3.6803   2.0675   14.437   4.7741   18.236   5.3337 -3.798956 7.158219 
1 1 1    6   26   31 o   48.473   1.6315   23.803   1.1148   21.605   2.1012   26.287   2.3747   46.107   2.2786   50.838   2.3355 -4.730225 3.262954 
1 1 1    6   26   32 f   39.469   1.7941   15.741   0.9897   13.523   1.7695   18.555   2.2456   36.390   2.4313   42.548   2.6390 -6.157551 3.588189 
1 1 1    6   26   33 o   12.420   3.3048   0.7461   0.8134  -0.7711   1.3117   3.2225   2.1412   7.9580   3.6408   16.882   5.5166 -8.924439 6.609694 
1 1 1    6   26   34 f   14.045   3.7281   1.8944   1.0122   2.3501   2.0152   1.4346   2.0337   14.888   5.3269   13.201   5.2171 1.687128 7.456126 
1 1 1    6   26   35 o   16.946   3.9424   2.8251   1.3524   5.3053   2.2057  -1.1059   3.4959   21.104   5.2426   12.789   5.8895 8.315653 7.884891 
1 1 1    6   26   36 o   22.601   3.1505   5.7594   0.9834   7.5479   2.1995   4.3131   1.7787   26.052   4.2214   19.150   4.6777 6.901789 6.300942 
1 1 1    6   26   37 o   11.005   3.5955  -1.1282   1.2692   0.1505   1.9415  -3.5420   3.6649   10.775   4.7214   11.235   5.4238 -0.4600430 7.190932 
1 1 1    6   26   38 o   12.881   3.4297   1.6555   0.8118   0.9216   1.3302   2.8047   2.0828   10.588   4.2082   15.174   5.4169 -4.586851 6.859414 
1 1 1    6   27    0 o   68.820   1.2927   44.401   0.9216   40.879   1.2472   54.368   3.5297   63.933   0.9754   73.707   2.3944 -9.774521 2.585479 
1 1 1    6   27    1 o  170.373   2.0633  289.584   4.2330  287.487   6.3805  293.717   12.577  169.515   1.8820  171.230   3.6725 -1.715302 4.126615 
1 1 1    6   27    2 o   86.621   1.3440   76.013   1.3979   78.004   2.1258   72.189   4.0827   88.311   1.2036   84.931   2.4035 3.380051 2.688037 
1 1 1    6   27    3 o   75.392   1.2939   58.067   1.2505   61.827   2.0398   52.110   3.2317   78.621   1.2972   72.163   2.2392 6.458275 2.587824 
1 1 1    6   27    4 o  158.755   2.1008  256.936   4.0138  266.849   6.1409  238.230   11.588  163.315   1.8801  154.196   3.7574 9.119308 4.201544 
1 1 1    6   27    5 o  128.491   1.7885  169.302   2.8554  179.767   4.5189  151.339   7.7568  134.050   1.6855  122.932   3.1549 11.11782 3.576936 
1 1 1    6   27    6 o   53.716   0.9807   28.772   0.7397   34.425   1.5790   23.790   1.3916   58.665   1.3458   48.767   1.4268 9.897606 1.961349 
1 1 1    6   27    7 o   40.142   1.0649   16.261   0.5972   18.573   1.1674   13.839   1.2227   43.091   1.3545   37.194   1.6436 5.897091 2.129858 
1 1 1    6   27    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   27    9 o  166.400   2.8080   0.0000   0.0000  ?   ?   277.196   9.3450  ?   ?   166.400   2.8080      ?      ? 
1 1 1    6   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   27   11 o  171.300   1.9316  294.049   4.6739  307.728   9.2928  280.206   9.4034  175.318   2.6503  167.282   2.8106 8.035858 3.863117 
1 1 1    6   27   12 o   94.391   1.3540   89.309   1.8031   95.124   3.5727   83.383   3.6403   97.502   1.8321   91.281   1.9940 6.220604 2.707925 
1 1 1    6   27   13 o  153.340   2.4431  235.404   7.4926  235.404   7.4926  ?   ?   153.340   2.4431  ?   ?       ?      ? 
1 1 1    6   27   14 o   16.296   2.3031   2.7576   0.5122   2.6542   1.0291   2.8600   1.0199   15.973   3.3307   16.619   3.1819 -0.6459970 4.606298 
1 1 1    6   27   15 o   82.176   1.3209   67.720   1.5298   74.932   3.0843   60.623   3.0351   86.529   1.7822   77.824   1.9500 8.705353 2.641748 
1 1 1    6   27   16 o   27.930   1.5673   7.7636   0.6120   8.3620   1.3701   7.2806   1.1059   28.894   2.3710   26.966   2.0506 1.927368 3.134678 
1 1 1    6   27   17 o  137.190   2.2963  188.562   6.3007  188.562   6.3007  ?   ?   137.190   2.2963  ?   ?       ?      ? 
1 1 1    6   27   18 o   58.947   1.2115   34.790   1.0098   33.949   1.9968   35.651   2.0429   58.226   1.7147   59.668   1.7119 -1.441753 2.422957 
1 1 1    6   27   19 o   86.741   1.3423   75.433   1.6431   82.480   3.3393   68.607   3.2348   90.737   1.8401   82.745   1.9547 7.991600 2.684522 
1 1 1    6   27   20 o   33.473   1.5528   11.206   0.7191   10.964   1.2749   11.520   1.6497   33.071   1.9275   33.874   2.4350 -0.8033066 3.105534 
1 1 1    6   27   21 o   42.517   1.2933   18.389   0.7614   21.470   1.4653   15.056   1.5852   46.293   1.5827   38.742   2.0458 7.551208 2.586541 
1 1 1    6   27   22 f   64.393   1.3284   41.686   1.2015   43.088   2.2794   40.123   2.5405   65.554   1.7386   63.231   2.0089 2.323330 2.656777 
1 1 1    6   27   23 o   77.822   1.2777   60.940   1.3946   63.381   2.6358   58.196   2.9614   79.502   1.6577   76.141   1.9447 3.361214 2.555321 
1 1 1    6   27   24 o   70.098   1.2503   49.330   1.2378   53.017   2.5098   45.742   2.4422   72.689   1.7264   67.507   1.8089 5.181999 2.500511 
1 1 1    6   27   25 o   27.360   2.0353   7.6660   0.7702   9.5877   1.5544   5.7784   1.5268   30.838   2.5203   23.882   3.1965 6.956339 4.070563 
1 1 1    6   27   26 o   91.796   1.4306   84.931   1.8341   86.544   3.3853   83.024   4.0028   92.801   1.8240   90.791   2.2044 2.009575 2.861173 
1 1 1    6   27   27 o   20.327   2.7514   4.3639   0.7603   4.0520   1.4408   4.7124   1.6097   19.561   3.8189   21.092   3.9618 -1.530979 5.502743 
1 1 1    6   27   28 o   15.844   3.4750   2.6518   0.8600   2.8293   1.6988   2.4699   1.7418   16.269   4.8556   15.419   4.9725 0.8499460 6.949962 
1 1 1    6   27   29 o   11.999   3.7004  -0.0308   1.0992  -0.2888   1.7879   0.3809   2.8539   10.284   4.5184   13.714   5.8613 -3.429780 7.400702 
1 1 1    6   27   30 o   11.073   3.2120  -0.1516   0.9022  -2.0029   1.7787   1.7541   1.8309   8.3283   3.9526   13.819   5.0641 -5.490366 6.424047 
1 1 1    6   27   31 o   41.285   2.5932   17.427   2.1412   17.427   2.1412  ?   ?    41.285   2.5932  ?   ?       ?      ? 
1 1 1    6   27   32 o   28.697   2.4877   8.5914   1.0009   10.442   2.1565   6.9888   1.8678   31.606   3.4116   25.787   3.6216 5.819408 4.975394 
1 1 1    6   27   33 o   26.360   2.6037   7.3217   0.9617   8.1009   2.1381   6.6847   1.7480   27.541   3.8817   25.179   3.4711 2.361668 5.207335 
1 1 1    6   27   34 o   38.063   2.2776   15.043   1.2020   13.753   2.1105   16.749   2.7924   36.359   2.9023   39.767   3.5110 -3.408291 4.555237 
1 1 1    6   27   35 o   43.715   2.0081   20.025   1.2410   20.315   2.4576   19.728   2.5068   44.071   2.7882   43.359   2.8907 0.7123375 4.016244 
1 1 1    6   27   36 o   15.968   3.7026   2.9802   0.9014   2.6757   1.4008   3.5297   2.5283   15.125   4.3797   16.811   5.9713 -1.685569 7.405285 
1 1 1    6   27   37 o   37.395   2.2153   15.244   1.1320   19.498   2.2671   11.001   2.2610   43.073   2.6318   31.718   3.5642 11.35439 4.430531 
1 1 1    6   27   38 o   29.741   3.3533   11.037   1.2432   14.190   2.2548   7.1639   2.7709   36.267   3.1087   23.216   5.9425 13.05055 6.706519 
1 1 1    6   28    0 o   86.385   1.5705   75.505   1.5236   76.846   2.2118   72.536   4.8968   87.652   1.2617   85.118   2.8765 2.534264 3.141021 
1 1 1    6   28    1 o  149.284   1.9231  221.784   3.3395  219.430   4.9091  226.793   10.445  148.102   1.6573  150.466   3.4708 -2.363586 3.846204 
1 1 1    6   28    2 o   85.713   1.4641   71.651   1.3305   69.234   1.8432   77.924   4.7831   83.199   1.1077   88.227   2.7107 -5.028122 2.928261 
1 1 1    6   28    3 o   83.568   1.3718   71.895   1.3634   76.112   2.0828   63.904   3.9475   87.233   1.1938   79.904   2.4702 7.329262 2.743534 
1 1 1    6   28    4 o  116.059   1.6415  137.185   2.3122  142.519   3.5604  127.304   6.5956  119.361   1.4915  112.756   2.9247 6.605133 3.283039 
1 1 1    6   28    5 o  327.050   3.4592  1087.34   14.337  1126.62   22.893  1021.52   38.363  335.358   3.4132  318.742   6.0179 16.61526 6.918423 
1 1 1    6   28    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   28    7 o  139.619   3.0419  195.189   8.4941  195.189   8.4941  ?   ?   139.619   3.0419  ?   ?       ?      ? 
1 1 1    6   28    8 o  212.614   4.1381  453.156   17.596  453.156   17.596  ?   ?   212.614   4.1381  ?   ?       ?      ? 
1 1 1    6   28    9 o  247.994   4.6936   0.0000   0.0000  ?   ?   617.158   23.280  ?   ?   247.994   4.6936      ?      ? 
1 1 1    6   28   10 o  123.109   2.2096   0.0000   0.0000  ?   ?   151.689   5.4405  ?   ?   123.109   2.2096      ?      ? 
1 1 1    6   28   11 o  121.904   1.5580  148.613   2.6838  142.820   5.2040  154.783   5.5419  119.454   2.1782  124.354   2.2283 -4.899483 3.116064 
1 1 1    6   28   12 o   72.846   1.2687   53.151   1.3027   59.443   2.6604   47.112   2.5528   77.077   1.7258   68.615   1.8603 8.461861 2.537491 
1 1 1    6   28   13 o   30.656   1.4641   9.4756   0.6255   10.214   1.1735   8.6323   1.3394   31.948   1.8366   29.364   2.2806 2.584030 2.928195 
1 1 1    6   28   14 o   98.858   1.4069   97.893   1.9603  109.916   4.0182   86.440   3.8277  104.793   1.9172   92.924   2.0596 11.86894 2.813822 
1 1 1    6   28   15 o  113.661   1.4950  129.196   2.4002  138.722   4.9736  120.312   4.6387  117.705   2.1127  109.616   2.1159 8.088722 2.990081 
1 1 1    6   28   16 o   94.295   1.4892   88.650   1.9703   83.660   3.6188   94.614   4.3254   91.404   1.9796   97.187   2.2253 -5.783043 2.978356 
1 1 1    6   28   17 o   8.7265   2.8240  -1.0942   0.7770  -1.3793   1.4500  -0.7649   1.6742   7.9539   3.7124   9.4991   4.2566 -1.545192 5.648085 
1 1 1    6   28   18 o   53.964   1.1831   28.724   0.8890   24.727   1.5667   33.967   2.0552   49.694   1.5764   58.234   1.7646 -8.540550 2.366146 
1 1 1    6   28   19 o   66.134   1.3180   44.021   1.2249   49.490   2.4422   38.517   2.4576   70.282   1.7375   61.985   1.9824 8.297112 2.636038 
1 1 1    6   28   20 o   82.286   1.4135   67.920   1.6438   68.604   3.2317   67.212   3.3454   82.713   1.9536   81.859   2.0434 0.8538132 2.826993 
1 1 1    6   28   21 o   50.762   1.3849   25.708   0.9856   24.023   1.8002   27.746   2.1780   48.944   1.8390   52.580   2.0712 -3.636185 2.769821 
1 1 1    6   28   22 o   52.777   1.4018   27.970   1.0452   29.765   2.1105   26.210   2.0705   54.459   1.9377   51.096   2.0261 3.363472 2.803519 
1 1 1    6   28   23 o   76.385   1.3546   57.580   1.4282   50.894   2.4607   66.828   3.4038   71.221   1.7275   81.550   2.0869 -10.32886 2.709155 
1 1 1    6   28   24 o   63.217   1.3345   40.181   1.1910   42.123   2.3531   38.191   2.4115   64.776   1.8164   61.659   1.9555 3.116566 2.668957 
1 1 1    6   28   25 o   43.842   1.4849   19.433   0.9131   20.896   1.7541   17.845   1.9046   45.593   1.9237   42.092   2.2625 3.501167 2.969750 
1 1 1    6   28   26 o   65.633   1.3606   43.138   1.2559   50.454   2.6972   36.763   2.3501   70.821   1.9043   60.445   1.9440 10.37585 2.721267 
1 1 1    6   28   27 o   10.715   3.3515  -0.6530   1.0069   0.3011   1.6773  -2.0859   2.5190   10.910   4.5703   10.519   4.9033 0.3909893 6.702967 
1 1 1    6   28   28 o   15.023   3.1824   2.4009   0.7288   2.4207   1.4500   2.3808   1.4653   15.074   4.4832   14.971   4.5180 0.1027536 6.364842 
1 1 1    6   28   29 o   12.571   3.2889   1.3669   0.7810   1.0752   1.5452   1.6650   1.5790   11.894   4.5838   13.247   4.7177 -1.353031 6.577812 
1 1 1    6   28   30 o   38.934   1.7043   15.424   0.9352   15.658   1.9722   15.213   1.7787   39.184   2.5166   38.685   2.2990 0.4991074 3.408612 
1 1 1    6   28   31 o   21.388   3.4399   5.1171   1.0033   5.0995   1.7940   5.1395   2.2764   21.558   4.3133   21.217   5.3597 0.3414974 6.879718 
1 1 1    6   28   32 o   12.616   3.6329   0.9272   0.9492   0.2150   1.5176   2.1166   2.5344   10.080   4.2901   15.152   5.8639 -5.072325 7.265702 
1 1 1    6   28   33 o   20.188   3.3696   4.7426   0.9649   5.9812   1.8616   3.4099   2.0029   23.229   4.1573   17.146   5.3041 6.083666 6.739219 
1 1 1    6   28   34 o   21.626   3.8045   5.4532   1.1533   7.5755   2.6911   3.8615   2.0183   25.202   5.4916   18.051   5.2668 7.151096 7.608987 
1 1 1    6   28   35 o   19.668   3.6445   4.5826   0.9593   4.4943   1.4868   4.7432   2.7034   20.049   3.8453   19.288   6.1922 0.7610874 7.289013 
1 1 1    6   28   36 o   44.603   1.8114   20.857   1.1363   21.765   2.1842   19.873   2.3685   45.746   2.3873   43.460   2.7249 2.286507 3.622761 
1 1 1    6   28   37 o   10.370   3.3778  -0.7760   1.1362  -0.3441   2.4207  -1.1581   2.1412   11.064   5.0261   9.6751   4.5140 1.388911 6.755550 
1 1 1    6   28   38 o   31.010   2.6803   10.873   1.1526   11.348   2.1228   10.310   2.5221   32.177   3.2986   29.843   4.2257 2.334215 5.360657 
1 1 1    6   29    0 o  147.925   1.9746  223.718   3.7531  238.531   6.1409  200.436   9.6522  154.399   1.9887  141.451   3.4119 12.94739 3.949115 
1 1 1    6   29    1 o  129.390   1.7965  169.159   2.7447  172.241   4.1134  162.979   8.2483  131.216   1.5674  127.563   3.2330 3.653336 3.592952 
1 1 1    6   29    2 o   89.909   2.0415   80.886   3.6710   80.886   3.6710  ?   ?    89.909   2.0415  ?   ?       ?      ? 
1 1 1    6   29    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   29    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   29    5 o  167.544   2.4417  274.931   5.0209  261.126   7.5817  301.999   14.865  161.531   2.3468  173.557   4.2826 -12.02603 4.883428 
1 1 1    6   29    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   29    7 o   79.054   2.1217   62.540   3.3546   62.540   3.3546  ?   ?    79.054   2.1217  ?   ?       ?      ? 
1 1 1    6   29    8 f   89.200   1.1856   79.761   1.4824   81.724   2.7771   77.513   3.1795   90.383   1.5363   88.017   1.8062 2.366585 2.371189 
1 1 1    6   29    9 o  174.380   1.8214  303.395   4.4676  287.220   8.3128  322.188   9.6584  169.382   2.4539  179.377   2.6922 -9.994843 3.642717 
1 1 1    6   29   10 o   22.343   1.6385   4.8244   0.4855   4.1994   0.7772   5.8644   1.2933   20.485   1.8970   24.200   2.6721 -3.714674 3.277009 
1 1 1    6   29   11 o   78.728   1.2034   62.069   1.3378   66.496   2.6911   57.692   2.6604   81.523   1.6505   75.932   1.7518 5.591133 2.406852 
1 1 1    6   29   12 o  112.232   2.0132  126.075   4.5189  126.075   4.5189  ?   ?   112.232   2.0132  ?   ?       ?      ? 
1 1 1    6   29   13 o   43.972   1.2225   19.375   0.7557   19.759   1.4316   18.945   1.6005   44.437   1.6108   43.507   1.8394 0.9293976 2.444973 
1 1 1    6   29   14 o   41.413   1.3582   17.369   0.7813   19.605   1.4868   14.893   1.6466   44.260   1.6797   38.566   2.1348 5.693939 2.716344 
1 1 1    6   29   15 o   75.956   1.5793   57.675   1.6855   56.052   3.1365   59.560   3.6434   74.811   2.0963   77.101   2.3627 -2.289864 3.158638 
1 1 1    6   29   16 o   64.801   1.2254   41.476   1.0803   38.615   1.8248   45.628   2.6481   62.111   1.4690   67.491   1.9618 -5.379925 2.450799 
1 1 1    6   29   17 o   58.453   1.3001   34.019   1.0525   32.523   1.8586   35.973   2.4269   56.990   1.6306   59.915   2.0253 -2.924347 2.600109 
1 1 1    6   29   18 o   21.698   2.3104   5.0191   0.6211   5.7108   1.0414   3.9967   1.5391   23.863   2.1821   19.533   4.0732 4.329660 4.620852 
1 1 1    6   29   19 o   30.672   1.7760   9.7138   0.7333   11.256   1.3240   7.7998   1.6435   33.503   1.9760   27.842   2.9516 5.661358 3.551929 
1 1 1    6   29   20 o   51.347   1.3745   26.302   0.9869   24.837   1.7879   28.106   2.2026   49.772   1.7961   52.922   2.0810 -3.150219 2.748920 
1 1 1    6   29   21 o   57.866   1.2917   33.699   1.0505   35.672   2.0214   31.565   2.1873   59.647   1.6944   56.084   1.9500 3.562897 2.583329 
1 1 1    6   29   22 o   38.007   1.5492   14.782   0.8116   17.732   1.5698   11.624   1.6804   42.030   1.8675   33.983   2.4724 8.047001 3.098393 
1 1 1    6   29   23 o   54.690   1.4315   30.329   1.0876   33.088   2.0337   27.156   2.3378   57.419   1.7709   51.961   2.2496 5.458141 2.862954 
1 1 1    6   29   24 o   75.870   1.3336   57.792   1.4261   56.872   2.7095   58.813   3.0106   75.249   1.8004   76.490   1.9679 -1.241196 2.667219 
1 1 1    6   29   25 o   49.399   1.4897   24.599   1.0383   26.699   2.0890   22.524   2.0644   51.510   2.0277   47.288   2.1828 4.221722 2.979306 
1 1 1    6   29   26 o   28.122   1.9416   8.1739   0.7307   8.9334   1.2718   7.1485   1.7172   29.763   2.1365   26.480   3.2425 3.283091 3.883150 
1 1 1    6   29   27 o   49.785   1.5204   25.014   1.0694   26.404   2.2118   23.713   2.0705   51.119   2.1634   48.450   2.1368 2.668900 3.040735 
1 1 1    6   29   28 o   29.049   2.2541   8.6832   0.8848   5.2808   1.6067   12.853   1.9692   22.605   3.5537   35.492   2.7741 -12.88655 4.508237 
1 1 1    6   29   29 o   23.968   2.3614   5.9140   0.7936   5.7047   1.4623   6.1624   1.7357   23.557   3.1037   24.379   3.5598 -0.8222790 4.722804 
1 1 1    6   29   30 o   15.765   3.3174   2.4506   0.9102   3.9322   1.3271  -0.7834   2.8969   19.141   3.5989   12.390   5.5739 6.751544 6.634780 
1 1 1    6   29   31 o   15.752   3.1227   2.7310   0.7198   2.3654   1.3271   3.1642   1.5729   14.679   4.2669   16.825   4.5605 -2.146060 6.245314 
1 1 1    6   29   32 o   33.187   2.3757   12.547   0.9614   16.226   1.6742   7.5848   2.2579   39.890   2.0986   26.484   4.2629 13.40670 4.751408 
1 1 1    6   29   33 o   40.658   1.9580   17.297   1.0893   18.423   1.9507   15.873   2.4668   42.392   2.3008   38.924   3.1688 3.468475 3.915971 
1 1 1    6   29   34 o   10.684   3.3579  -0.9180   1.0256   0.9216   1.4223  -5.6740   3.6772   10.979   4.3554   10.388   5.1119 0.5908918 6.715731 
1 1 1    6   29   35 o   32.141   2.0497   10.890   0.9255   10.515   1.7203   11.326   2.0029   31.648   2.7179   32.634   3.0688 -0.9854546 4.099330 
1 1 1    6   29   36 o   34.480   2.7595   12.900   1.3144   10.909   2.2610   15.664   3.1396   31.637   3.5733   37.322   4.2060 -5.685181 5.519003 
1 1 1    6   29   37 o   11.352   3.4195   0.5786   0.9893  -0.2273   2.0767   1.3117   1.8893   10.461   4.7119   12.244   4.9568 -1.782969 6.839019 
1 1 1    6   30    0 o   75.363   2.4329   57.035   2.0350   57.259   2.9215   56.522   6.7062   75.650   1.9309   75.076   4.4663 0.5742416 4.865810 
1 1 1    6   30    1 o  129.273   2.1767  169.684   3.5566  176.213   5.6678  158.687   9.5478  132.702   2.1355  125.843   3.7935 6.859169 4.353308 
1 1 1    6   30    2 o   57.804   1.6581   33.426   1.9169   33.426   1.9169  ?   ?    57.804   1.6581  ?   ?       ?      ? 
1 1 1    6   30    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   30    5 o   86.608   1.5594   76.451   1.7283   80.686   2.8047   69.651   4.5035   89.808   1.5615   83.408   2.6997 6.399666 3.118784 
1 1 1    6   30    6 o   58.685   1.5991   36.083   1.0772   39.091   1.6220   30.136   3.2072   62.514   1.2973   54.856   2.9233 7.657967 3.198211 
1 1 1    6   30    7 o  144.888   2.0256  213.759   3.6241  222.376   5.6617  198.433   10.070  149.074   1.8990  140.702   3.5785 8.371887 4.051131 
1 1 1    6   30    8 o  142.495   1.6215  202.572   3.2438  193.837   5.9904  212.889   7.0748  139.164   2.1523  145.826   2.4258 -6.661819 3.242935 
1 1 1    6   30    9 o  181.715   2.7294   0.0000   0.0000  ?   ?   330.685   9.9195  ?   ?   181.715   2.7294      ?      ? 
1 1 1    6   30   10 o   50.733   1.1443   25.751   0.8210   25.326   1.6312   26.183   1.6527   50.311   1.6212   51.155   1.6154 -0.8443451 2.288609 
1 1 1    6   30   11 o   75.390   1.3770   56.884   1.4674   54.110   2.8969   59.732   2.9737   73.526   1.9700   77.253   1.9246 -3.726730 2.754098 
1 1 1    6   30   12 o  188.435   3.1244  355.992   11.775  355.992   11.775  ?   ?   188.435   3.1244  ?   ?       ?      ? 
1 1 1    6   30   13 o  208.880   3.0745  437.529   12.844  437.529   12.844  ?   ?   208.880   3.0745  ?   ?       ?      ? 
1 1 1    6   30   14 o  103.226   2.0758  106.718   4.2854  106.718   4.2854  ?   ?   103.226   2.0758  ?   ?       ?      ? 
1 1 1    6   30   15 o   37.204   1.4114   13.683   0.7310   12.094   1.2902   15.759   1.6865   34.750   1.8564   39.658   2.1263 -4.907665 2.822710 
1 1 1    6   30   16 o   43.792   1.3814   17.971   0.8026   12.998   1.2626   26.647   2.2026   36.024   1.7524   51.560   2.1360 -15.53629 2.762855 
1 1 1    6   30   17 o   49.429   1.3808   24.837   0.9418   27.863   1.7541   21.329   2.0337   52.742   1.6629   46.117   2.2049 6.625515 2.761692 
1 1 1    6   30   18 o   15.506   2.6729   2.5299   0.5867   1.9692   1.1704   3.0935   1.1766   13.813   4.0045   17.200   3.5415 -3.387394 5.345887 
1 1 1    6   30   19 o   46.616   1.3481   22.327   0.8525   25.820   1.5575   18.103   1.8831   50.767   1.5340   42.466   2.2172 8.300632 2.696148 
1 1 1    6   30   20 o   95.064   1.3601   90.849   1.8204  102.574   3.7018   79.503   3.5819  101.126   1.8303   89.002   2.0123 12.12392 2.720139 
1 1 1    6   30   21 o   44.957   1.2558   20.228   0.7961   19.188   1.5053   21.396   1.6896   43.737   1.7208   46.177   1.8295 -2.439636 2.511638 
1 1 1    6   30   22 o   36.002   1.7062   13.135   0.8488   13.806   1.5391   12.309   1.8924   37.065   2.0762   34.939   2.7081 2.125839 3.412379 
1 1 1    6   30   23 o   82.873   1.3339   68.947   1.5577   68.100   2.9583   69.888   3.2901   82.353   1.7961   83.392   1.9727 -1.038826 2.667859 
1 1 1    6   30   24 o   54.320   1.4415   29.324   1.0762   27.144   1.8524   32.345   2.5682   51.980   1.7819   56.660   2.2663 -4.680836 2.882910 
1 1 1    6   30   25 o   51.492   1.2990   26.712   0.9420   30.146   1.9200   23.406   1.8493   54.759   1.7531   48.225   1.9174 6.533432 2.598073 
1 1 1    6   30   26 o   69.422   1.4718   49.302   1.3916   53.447   2.4822   44.013   3.1672   72.891   1.7027   65.954   2.4011 6.937447 2.943525 
1 1 1    6   30   27 o   25.329   2.1019   6.5207   0.7483   6.0641   1.3824   7.0595   1.6312   24.391   2.8338   26.267   3.1051 -1.875769 4.203868 
1 1 1    6   30   28 o   62.085   1.5946   38.961   1.3708   37.961   2.4330   40.252   3.1396   61.273   1.9854   62.896   2.4959 -1.622547 3.189207 
1 1 1    6   30   29 o   29.174   2.2583   8.4224   0.8960   5.8552   1.4868   12.316   2.2548   23.833   3.1193   34.515   3.2665 -10.68205 4.516630 
1 1 1    6   30   30 o   15.932   3.7944   2.2693   1.1533   3.9168   1.7695  -0.8141   3.3116   18.704   4.7257   13.160   5.9378 5.544379 7.588778 
1 1 1    6   30   31 o   15.185   3.3684   2.5400   0.8046   2.2211   1.5360   2.8907   1.6896   14.324   4.6724   16.046   4.8532 -1.722261 6.736782 
1 1 1    6   30   32 o   12.833   3.3988   1.3978   0.8756   2.3286   1.7019   0.4116   1.8033   14.597   4.9182   11.069   4.6924 3.527968 6.797592 
1 1 1    6   30   33 o   11.061   3.6012  -0.8944   1.1663   0.0000   1.7142  -2.7986   3.6495   10.186   4.4501   11.936   5.6633 -1.749692 7.202463 
1 1 1    6   30   34 f   24.979   3.3670   7.3134   1.1183   8.0978   1.9845   6.3007   2.5620   27.380   3.6240   22.577   5.6757 4.802959 6.734015 
1 1 1    6   30   35 o   40.587   2.4188   17.861   1.3850   18.202   2.6880   17.498   2.8570   41.124   3.2682   40.051   3.5667 1.072723 4.837587 
1 1 1    6   30   36 o   11.814   3.8366  -0.5213   1.4103   0.2396   2.2395  -1.8155   3.8093   11.364   5.0198   12.264   5.8033 -0.8998795 7.673132 
1 1 1    6   30   37 o   21.318   4.0847   6.1784   1.3349   7.9933   2.5498   4.1841   2.8017   25.223   5.2300   17.413   6.2758 7.810143 8.169387 
1 1 1    6   31    0 o   45.841   1.6107   23.114   0.7324   25.719   1.0353   16.813   2.5037   50.709   1.0208   40.972   3.0554 9.737331 3.221366 
1 1 1    6   31    1 o   51.083   1.5095   25.260   0.7691   24.321   1.0353   27.974   2.9921   49.312   1.0497   52.854   2.8305 -3.542717 3.018908 
1 1 1    6   31    2 o   93.472   1.6444   93.295   1.9110  111.345   3.1949   66.429   4.7555  105.499   1.5142   81.444   2.9195 24.05485 3.288755 
1 1 1    6   31    3 o   47.328   1.6004   23.112   0.8046   24.075   1.1428   20.822   2.7187   49.061   1.1647   45.595   2.9814 3.465271 3.200766 
1 1 1    6   31    4 o  189.126   2.4885  366.585   6.2832  404.785   10.933  314.969   14.773  201.058   2.7189  177.195   4.1686 23.86334 4.976968 
1 1 1    6   31    5 f   46.992   1.7123   25.004   0.8622   30.010   1.3117   15.403   2.5160   54.774   1.1974   39.209   3.2084 15.56528 3.424555 
1 1 1    6   31    6 f   45.330   1.6986   21.771   0.8533   23.771   1.2626   17.599   2.6327   48.748   1.2950   41.912   3.1407 6.835468 3.397236 
1 1 1    6   31    7 f   49.342   1.8124   23.690   1.1367   21.870   1.7572   27.024   3.2195   46.749   1.8794   51.936   3.0994 -5.187412 3.624722 
1 1 1    6   31    8 o  120.213   2.1669  153.766   3.2605  182.305   5.4651  111.560   8.0824  134.963   2.0247  105.462   3.8319 29.50086 4.333899 
1 1 1    6   31    9 o   55.750   1.0885   30.593   0.8403   26.951   1.4592   35.540   1.9814   51.903   1.4057   59.597   1.6624 -7.694420 2.177037 
1 1 1    6   31   10 o   70.798   1.2625   49.831   1.2555   55.539   2.7587   45.063   2.3040   74.492   1.8516   67.104   1.7167 7.388000 2.525012 
1 1 1    6   31   11 o   94.865   1.8588   90.080   3.5267   90.080   3.5267  ?   ?    94.865   1.8588  ?   ?       ?      ? 
1 1 1    6   31   12 o  136.804   2.3488  187.472   6.4266  187.472   6.4266  ?   ?   136.804   2.3488  ?   ?       ?      ? 
1 1 1    6   31   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   31   14 o   76.410   1.2937   58.530   1.3960   60.985   2.7587   56.015   2.8262   78.037   1.7675   74.782   1.8897 3.255356 2.587454 
1 1 1    6   31   15 o   41.914   1.3667   17.800   0.7889   19.289   1.4377   15.990   1.7480   43.889   1.6379   39.938   2.1883 3.951015 2.733402 
1 1 1    6   31   16 o   38.105   1.4472   14.436   0.7730   12.958   1.4039   16.248   1.7203   35.956   1.9523   40.254   2.1368 -4.297844 2.894370 
1 1 1    6   31   17 o   56.449   1.1760   31.275   0.9180   26.588   1.5821   37.755   2.1873   51.521   1.5354   61.376   1.7818 -9.855381 2.352099 
1 1 1    6   31   18 o   32.148   1.6179   10.397   0.7138   10.525   1.2564   10.230   1.6527   32.395   1.9393   31.901   2.5904 0.4933701 3.235884 
1 1 1    6   31   19 o   48.618   1.2828   23.386   0.8595   21.357   1.4838   26.180   2.0429   46.160   1.6072   51.075   1.9999 -4.915100 2.565655 
1 1 1    6   31   20 o   73.763   1.4038   54.758   1.4570   57.280   2.8047   52.030   3.0321   75.553   1.8561   71.972   2.1064 3.581314 2.807526 
1 1 1    6   31   21 o   66.462   1.4358   44.530   1.3011   45.367   2.2671   43.401   3.0536   67.247   1.6857   65.678   2.3247 1.568634 2.871505 
1 1 1    6   31   22 o   51.962   1.5100   27.474   1.0718   29.507   1.9139   24.886   2.4361   54.218   1.7650   49.705   2.4505 4.512150 3.019973 
1 1 1    6   31   23 o   56.672   1.3294   32.217   1.0587   31.359   1.9722   33.211   2.2856   55.876   1.7648   57.468   1.9885 -1.592560 2.658749 
1 1 1    6   31   24 o   37.893   1.9467   15.055   0.9780   17.698   1.7418   11.671   2.2303   41.922   2.0775   33.865   3.2929 8.057068 3.893472 
1 1 1    6   31   25 o   11.370   3.3512  -0.3937   0.9588  -2.1535   1.7203   1.8217   2.1658   8.0689   3.8511   14.672   5.4854 -6.602803 6.702307 
1 1 1    6   31   26 o   21.491   2.9111   4.9435   0.8506   4.3039   1.8524   5.4866   1.5729   19.865   4.7249   23.118   3.4019 -3.252674 5.822174 
1 1 1    6   31   27 o   49.883   1.6695   25.190   1.1209   24.849   1.8924   25.685   2.7494   49.601   1.9076   50.164   2.7404 -0.5629959 3.338979 
1 1 1    6   31   28 f   40.255   1.9770   16.721   1.1036   18.039   2.0459   15.179   2.3962   42.103   2.4297   38.407   3.1195 3.696438 3.954033 
1 1 1    6   31   29 o   43.624   2.0160   19.320   1.2299   16.441   2.2057   22.948   2.7802   40.035   2.7547   47.214   2.9442 -7.178574 4.031977 
1 1 1    6   31   30 o   42.721   2.1259   18.838   1.2671   18.226   2.2948   19.593   2.8293   42.079   2.7267   43.363   3.2624 -1.283710 4.251831 
1 1 1    6   31   31 o   27.469   3.1948   8.3073   1.1674   8.1715   2.0306   8.4910   2.7464   27.758   3.6577   27.180   5.2391 0.5775738 6.389537 
1 1 1    6   31   32 o   28.813   2.7223   8.8273   1.0973   7.0195   2.0244   10.967   2.3962   25.557   3.9606   32.068   3.7360 -6.510914 5.444680 
1 1 1    6   31   33 o   28.686   2.3985   8.5519   0.9498   6.5679   1.6282   11.330   2.2794   24.861   3.2746   32.512   3.5055 -7.651140 4.797054 
1 1 1    6   31   34 o   16.863   3.6360   3.4118   1.0040   2.0736   2.0828   4.6571   1.9384   14.040   5.3460   19.686   4.9296 -5.646112 7.271903 
1 1 1    6   31   35 o   16.031   3.8787   2.5317   1.1900  -0.0891   2.1258   5.8644   2.7034   10.865   4.8344   21.196   6.0668 -10.33098 7.757461 
1 1 1    6   31   36 f   14.656   3.9446   2.4944   1.1335   2.3009   2.2487   2.6911   2.2856   14.302   5.5259   15.010   5.6305 -0.7086020 7.889108 
1 1 1    6   32    0 o  159.062   2.3143  259.699   4.1414  269.986   6.0641  237.542   13.062  164.260   1.8459  153.864   4.2447 10.39578 4.628693 
1 1 1    6   32    1 o  116.058   1.7900  142.451   2.7151  185.976   5.0534   91.914   5.8675  136.329   1.8534   95.787   3.0628 40.54153 3.579910 
1 1 1    6   32    2 o  118.238   1.8587  142.014   2.7627  147.477   4.3807  132.686   7.4803  121.403   1.8042  115.074   3.2502 6.328857 3.717397 
1 1 1    6   32    3 o  243.202   3.2019  609.160   10.050  661.226   16.650  529.880   25.353  256.884   3.2408  229.520   5.5231 27.36452 6.403706 
1 1 1    6   32    4 o   57.347   1.6404   31.931   0.9294   30.867   1.2472   35.042   3.6465   55.552   1.1226   59.142   3.0828 -3.590023 3.280851 
1 1 1    6   32    5 o  114.855   2.2137  137.069   3.1868  150.992   5.1610  114.595   8.3313  122.824   2.1010  106.886   3.8973 15.93819 4.427485 
1 1 1    6   32    6 o   95.501   1.9803   97.800   2.0179  107.443   2.9338   76.554   6.4635  103.633   1.4155   87.370   3.6989 16.26340 3.960509 
1 1 1    6   32    7 o   84.596   1.9390   76.579   1.9699   88.596   3.1519   56.549   5.2531   94.096   1.6748   75.096   3.4976 19.00016 3.877926 
1 1 1    6   32    8 o  109.105   2.0821  128.214   2.6615  147.837   4.1779   93.773   7.3329  121.544   1.7187   96.666   3.7929 24.87826 4.164118 
1 1 1    6   32    9 o  132.270   2.2900  175.199   6.0580  175.199   6.0580  ?   ?   132.270   2.2900  ?   ?       ?      ? 
1 1 1    6   32   10 o  103.670   1.8743  107.584   3.8861  107.584   3.8861  ?   ?   103.670   1.8743  ?   ?       ?      ? 
1 1 1    6   32   11 o   61.968   1.4733   38.318   1.2542   37.481   2.1873   39.441   2.9399   61.190   1.7873   62.745   2.3427 -1.555649 2.946645 
1 1 1    6   32   12 o   34.440   1.9356   11.879   1.3332   11.879   1.3332  ?   ?    34.440   1.9356  ?   ?       ?      ? 
1 1 1    6   32   13 f   99.802   1.4496   99.962   2.0413  107.197   4.0673   92.673   4.0980  103.441   1.9660   96.163   2.1308 7.278076 2.899199 
1 1 1    6   32   14 o   30.868   1.4229   9.3880   0.5838   8.7828   0.9523   10.346   1.5084   29.616   1.6078   32.120   2.3480 -2.503828 2.845727 
1 1 1    6   32   15 o   17.806   2.6448   3.9206   0.6502   5.8368   0.9677  -0.0031   1.9814   24.130   2.0051   11.481   4.8948 12.64852 5.289564 
1 1 1    6   32   16 o   52.337   1.3036   27.554   0.9481   28.382   1.7295   26.548   2.0982   53.225   1.6247   51.449   2.0391 1.775951 2.607215 
1 1 1    6   32   17 o   91.999   1.3835   85.246   1.7828   89.960   3.3731   79.961   3.7816   94.732   1.7803   89.266   2.1182 5.465141 2.766980 
1 1 1    6   32   18 o   63.804   1.2826   40.586   1.1378   38.630   2.0275   43.088   2.5928   62.080   1.6330   65.528   1.9784 -3.447910 2.565254 
1 1 1    6   32   19 o   39.553   1.4611   15.675   0.8081   19.532   1.7326   12.303   1.5145   44.111   1.9639   34.995   2.1639 9.115509 2.922201 
1 1 1    6   32   20 o   92.555   1.5224   86.414   1.9696   89.813   3.6741   82.486   4.2455   94.569   1.9426   90.542   2.3445 4.026970 3.044707 
1 1 1    6   32   21 o   32.942   1.7489   10.929   0.8127   12.134   1.6712   9.7874   1.5821   34.716   2.4069   31.167   2.5381 3.549431 3.497840 
1 1 1    6   32   22 f   21.109   2.6272   4.5988   0.7651   3.9690   1.4531   5.2992   1.6159   19.395   3.8830   22.823   3.5400 -3.427677 5.254500 
1 1 1    6   32   23 o   22.159   2.6817   5.1756   0.7778   5.5204   1.3455   4.7032   1.8432   23.346   2.8818   20.971   4.5234 2.374422 5.363400 
1 1 1    6   32   24 o   33.994   1.7679   11.684   0.8478   12.995   1.7510   10.454   1.6435   35.850   2.4422   32.138   2.5570 3.711819 3.535864 
1 1 1    6   32   25 o   17.629   3.3485   3.3748   0.8513   3.5267   1.5821   3.1979   1.8432   18.048   4.4136   17.211   5.0368 0.8366566 6.696986 
1 1 1    6   32   26 o  117.328   1.6636  139.145   2.7180  135.045   4.8937  144.267   6.1133  115.546   2.1176  119.109   2.5662 -3.563179 3.327161 
1 1 1    6   32   27 o   19.180   3.4987   4.0249   0.9318   3.7233   1.6005   4.4452   2.2303   18.447   4.3947   19.913   5.4453 -1.466028 6.997486 
1 1 1    6   32   28 o   57.294   1.7036   33.233   1.3344   32.035   2.2979   34.892   3.1826   56.219   2.0437   58.368   2.7263 -2.149326 3.407244 
1 1 1    6   32   29 o   17.667   3.7828   3.3287   1.1515   4.9121   1.7879   0.4639   3.2348   21.095   4.3837   14.240   6.1663 6.854101 7.565692 
1 1 1    6   32   30 o   22.288   3.6092   5.5375   1.1149   3.4376   1.9323   8.4019   2.6358   17.343   5.1790   27.233   5.0284 -9.889963 7.218453 
1 1 1    6   32   31 f   30.713   2.8520   10.263   1.1994   10.998   2.1658   9.3512   2.6880   32.301   3.3525   29.124   4.6147 3.177017 5.703933 
1 1 1    6   32   32 o   12.731   3.7013   0.8070   1.1307   2.0337   2.0920  -0.6359   2.4607   14.237   5.3763   11.225   5.0886 3.012170 7.402581 
1 1 1    6   32   33 o   10.870   3.5281  -1.4443   1.2757   0.3195   2.0459  -4.3653   3.3884   11.317   4.9021   10.424   5.0754 0.8922567 7.056256 
1 1 1    6   32   34 o   12.467   3.9839  -0.0645   1.3990   0.7434   2.0828  -1.7172   4.2609   11.820   5.0281   13.114   6.1810 -1.294566 7.967801 
1 1 1    6   32   35 o   14.055   3.8056   2.1867   1.0543   2.1473   2.2610   2.2211   1.9753   14.091   5.5210   14.020   5.2393 0.7159042E-01 7.611257 
1 1 1    6   32   36 o   38.346   2.3109   16.272   1.2135   13.483   2.5989   18.715   2.2764   34.718   3.7428   41.974   2.7116 -7.255493 4.621887 
1 1 1    6   33    0 o  138.783   2.3503  205.133   4.0543  241.622   6.7307  149.858   10.196  155.367   2.1661  122.199   4.1719 33.16817 4.700672 
1 1 1    6   33    1 o   42.373   1.6803   18.397   0.6797   18.834   0.9155   17.136   2.6388   43.394   1.0548   41.352   3.1907 2.041924 3.360570 
1 1 1    6   33    2 o  164.995   2.4826  287.276   5.2365  339.385   8.9426  213.651   12.635  184.110   2.4286  145.881   4.3306 38.22914 4.965126 
1 1 1    6   33    3 o   89.411   1.7171   82.155   1.7181   85.604   2.5098   74.668   5.4467   92.504   1.3566   86.318   3.1550 6.186455 3.434298 
1 1 1    6   33    4 o   70.212   1.6654   53.285   1.2315   58.998   1.7848   40.572   3.9721   76.798   1.1620   63.626   3.1214 13.17211 3.330710 
1 1 1    6   33    5 o   81.369   1.7419   71.766   1.7625   91.020   3.0536   45.481   4.1687   95.375   1.6008   67.363   3.0942 28.01258 3.483784 
1 1 1    6   33    6 o  128.733   2.2322  174.470   3.6139  200.242   5.9843  135.177   9.1238  141.427   2.1157  116.039   3.9314 25.38790 4.464496 
1 1 1    6   33    7 o   50.672   1.7907   27.163   0.9780   29.341   1.4193   22.336   3.1457   54.154   1.3104   47.191   3.3330 6.963863 3.581344 
1 1 1    6   33    8 o   55.511   1.7496   33.519   1.1243   39.199   1.7633   23.525   3.1027   62.591   1.4086   48.431   3.2032 14.15998 3.499282 
1 1 1    6   33    9 o   60.850   2.1916   40.782   1.3978   46.194   2.0429   29.055   4.4267   67.941   1.5034   53.758   4.1173 14.18375 4.383211 
1 1 1    6   33   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   33   11 o   56.534   1.0828   32.004   0.8634   32.241   1.6620   31.749   1.7971   56.754   1.4642   56.315   1.5956 0.4392738 2.165582 
1 1 1    6   33   12 o   29.727   1.4893   8.9138   0.5992   9.2037   1.0353   8.5156   1.4223   30.316   1.7075   29.139   2.4406 1.177145 2.978610 
1 1 1    6   33   13 o   55.587   1.2626   31.031   0.9883   32.757   1.9200   29.199   2.0367   57.190   1.6786   53.985   1.8864 3.205418 2.525127 
1 1 1    6   33   14 o   72.036   1.2594   51.758   1.2728   62.574   2.7433   42.397   2.3747   79.028   1.7357   65.044   1.8254 13.98394 2.518862 
1 1 1    6   33   15 o   65.807   1.3273   43.599   1.2131   45.180   2.2149   41.684   2.6819   67.151   1.6492   64.464   2.0801 2.687187 2.654584 
1 1 1    6   33   16 o   78.660   1.3801   62.243   1.5275   65.962   2.9583   58.273   3.1580   81.112   1.8236   76.209   2.0719 4.902740 2.760166 
1 1 1    6   33   17 o   87.310   1.3568   76.525   1.6650   77.221   3.1396   75.740   3.5451   87.751   1.7889   86.869   2.0405 0.8822632 2.713621 
1 1 1    6   33   18 o   13.644   2.9655   1.8663   0.6353   1.3701   1.2134   2.4115   1.3332   12.115   4.1528   15.173   4.2344 -3.058327 5.930925 
1 1 1    6   33   19 o   27.126   2.2921   7.5351   0.8638   8.9364   1.6988   6.0856   1.7572   29.758   2.8543   24.493   3.5871 5.265211 4.584149 
1 1 1    6   33   20 o   22.516   2.9022   5.2795   0.8887   5.4651   1.6282   5.0565   1.9569   23.213   3.5071   21.819   4.6252 1.393917 5.804469 
1 1 1    6   33   21 o   24.125   2.6981   5.8656   0.8811   4.3315   1.5237   7.9688   2.0890   20.284   3.8949   27.966   3.7349 -7.681824 5.396256 
1 1 1    6   33   22 o   32.691   2.1653   10.666   0.9795   9.4341   1.6988   12.343   2.3132   30.538   2.7815   34.845   3.3193 -4.307508 4.330642 
1 1 1    6   33   23 o   13.897   3.5108   1.7380   0.8461   1.8616   1.3885   1.5452   2.1658   13.601   4.4424   14.192   5.4375 -0.5903578 7.021512 
1 1 1    6   33   24 o   20.763   2.9381   4.6214   0.8414   3.4714   1.7172   5.7262   1.6497   17.894   4.7271   23.631   3.4905 -5.736685 5.876102 
1 1 1    6   33   25 o   36.522   1.9220   13.492   0.9733   12.850   1.7234   14.325   2.2364   35.597   2.4207   37.448   2.9860 -1.851177 3.843993 
1 1 1    6   33   26 o   26.995   2.3049   7.6018   0.8560   6.6539   1.8739   8.3988   1.5759   25.312   3.7016   28.678   2.7476 -3.365635 4.609891 
1 1 1    6   33   27 o   25.915   2.3590   6.9720   0.8596   7.5141   1.6773   6.4020   1.7633   27.010   3.1050   24.820   3.5523 2.190069 4.718054 
1 1 1    6   33   28 o   21.049   3.3462   4.8758   0.9538   4.3837   1.6681   5.5327   2.2272   19.959   4.3017   22.140   5.1267 -2.181686 6.692314 
1 1 1    6   33   29 o   48.291   1.8524   23.863   1.2565   22.303   2.3163   25.713   2.7464   46.641   2.4831   49.941   2.7496 -3.300022 3.704867 
1 1 1    6   33   30 o   14.104   3.9286   1.7166   1.1374   1.5452   2.0675   1.9261   2.5283   13.467   5.2788   14.742   5.8198 -1.274503 7.857243 
1 1 1    6   33   31 o   17.495   3.9798   3.5609   1.1305   2.9153   2.2518   4.2117   2.2702   16.152   5.6454   18.838   5.6112 -2.685808 7.959648 
1 1 1    6   33   32 o   21.236   3.3605   5.2622   0.9840   5.2685   2.0183   5.2562   1.9200   21.183   4.8640   21.289   4.6383 -0.1062298 6.720993 
1 1 1    6   33   33 o   24.148   3.4629   6.9037   1.1619   5.3514   2.2641   8.5402   2.3869   20.780   5.3995   27.517   4.3373 -6.737057 6.925792 
1 1 1    6   33   34 f   16.083   4.0571   2.9734   1.1739   1.6128   2.0859   4.7247   2.6849   13.188   5.2610   18.977   6.1774 -5.789195 8.114100 
1 1 1    6   33   35 o   22.577   3.6832   6.4040   1.1689   4.7247   2.2794   8.1715   2.3992   19.066   5.6081   26.088   4.7762 -7.021921 7.366323 
1 1 1    6   34    0 o  171.719   2.5090  308.894   5.6058  363.144   9.7352  235.247   13.216  190.410   2.5564  153.027   4.3181 37.38321 5.018068 
1 1 1    6   34    1 o   59.401   1.8338   36.741   1.0735   38.335   1.4746   32.471   3.9475   61.905   1.1910   56.898   3.4689 5.006512 3.667688 
1 1 1    6   34    2 o   54.905   1.6369   33.014   0.8968   36.587   1.2687   24.395   3.0597   60.479   1.0489   49.331   3.1012 11.14840 3.273799 
1 1 1    6   34    3 o  189.505   2.5113  370.579   5.8923  396.994   9.3327  325.340   15.984  199.104   2.3437  179.907   4.4422 19.19673 5.022532 
1 1 1    6   34    4 o   27.519   2.1826   7.6939   0.6088   7.8152   0.8387   7.3728   2.2211   27.947   1.5004   27.091   4.0992 0.8560581 4.365221 
1 1 1    6   34    5 o  143.424   2.1732  214.723   3.6929  232.645   5.6801  181.417   10.555  152.452   1.8629  134.397   3.9270 18.05536 4.346429 
1 1 1    6   34    6 o  100.206   1.7687  104.488   2.1570  113.817   3.3915   88.188   5.9259  106.645   1.5901   93.768   3.1599 12.87690 3.537390 
1 1 1    6   34    7 o   69.726   2.0808   43.938   1.6135   37.088   2.2241   62.036   5.8767   60.867   1.8270   78.584   3.7391 -17.71714 4.161632 
1 1 1    6   34    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   34    9 o   44.636   1.3799   19.940   1.2319   19.940   1.2319  ?   ?    44.636   1.3799  ?   ?       ?      ? 
1 1 1    6   34   10 o   57.344   1.7453   35.438   1.1272   39.967   1.7080   26.650   3.3147   63.192   1.3515   51.496   3.2184 11.69568 3.490634 
1 1 1    6   34   11 o   67.470   1.1670   45.576   1.1133   46.421   2.2641   44.759   2.1903   68.084   1.6627   66.856   1.6381 1.228477 2.334075 
1 1 1    6   34   12 o   27.466   1.6716   7.5711   0.6374   7.5971   1.1489   7.5387   1.4316   27.528   2.0868   27.403   2.6120 0.1252422 3.343250 
1 1 1    6   34   13 o   96.512   1.3726   93.369   1.8629   93.168   3.5082   93.598   3.9721   96.416   1.8193   96.609   2.0558 -0.1925812 2.745190 
1 1 1    6   34   14 o   39.345   1.2464   15.514   0.6934   15.406   1.3670   15.624   1.4070   39.208   1.7433   39.482   1.7818 -0.2746391 2.492785 
1 1 1    6   34   15 o   48.898   1.2629   24.252   0.8465   26.137   1.5237   21.897   1.9046   51.079   1.4915   46.717   2.0385 4.361626 2.525892 
1 1 1    6   34   16 o   32.131   1.7491   10.605   0.7621   11.996   1.3763   8.8781   1.7080   34.574   1.9903   29.687   2.8768 4.887739 3.498142 
1 1 1    6   34   17 o   92.232   1.4354   85.528   1.8364   86.434   3.3116   84.400   4.1226   92.824   1.7838   91.641   2.2493 1.183212 2.870804 
1 1 1    6   34   18 o   42.222   1.4911   17.956   0.8754   18.309   1.5944   17.526   1.9415   42.706   1.8667   41.738   2.3258 0.9683342 2.982287 
1 1 1    6   34   19 o   28.370   2.1594   8.1057   0.8489   7.8827   1.5084   8.3927   1.9415   27.959   2.6974   28.782   3.3728 -0.8227444 4.318779 
1 1 1    6   34   20 o   27.510   1.9727   7.6409   0.7656   8.5002   1.5852   6.8383   1.4807   29.011   2.7320   26.010   2.8465 3.001156 3.945407 
1 1 1    6   34   21 o   22.364   2.8147   5.5982   0.8280   8.3835   1.6097   2.6481   1.7050   28.788   2.7958   15.940   4.8861 12.84759 5.629436 
1 1 1    6   34   22 o   46.092   1.5723   21.641   1.0062   23.793   1.8862   19.182   2.1565   48.619   1.9398   43.565   2.4751 5.053711 3.144667 
1 1 1    6   34   23 o   47.866   1.5124   23.038   1.0201   21.329   1.9139   24.988   2.1842   45.984   2.0810   49.748   2.1952 -3.763958 3.024821 
1 1 1    6   34   24 o   25.786   2.9760   7.1359   1.0317   8.3804   1.9753   5.7754   2.1596   28.553   3.4590   23.019   4.8436 5.533424 5.951918 
1 1 1    6   34   25 o   19.083   3.2331   3.9439   0.8277   3.7786   1.3763   4.1933   2.0767   18.759   3.8010   19.408   5.2310 -0.6495171 6.466120 
1 1 1    6   34   26 o   12.553   3.5837   0.2791   1.0930   1.9630   1.7633  -2.4668   2.8754   14.141   4.9905   10.965   5.1446 3.176382 7.167444 
1 1 1    6   34   27 o   22.008   3.2240   5.3198   0.9902   3.8001   1.9354   6.9120   2.0275   18.393   5.0915   25.623   3.9564 -7.230246 6.447930 
1 1 1    6   34   28 o   29.190   2.5551   9.0132   1.0184   9.4433   1.8063   8.4572   2.3347   30.215   2.9892   28.165   4.1447 2.049784 5.110154 
1 1 1    6   34   29 o   16.447   3.9464   3.0033   1.1028   3.3884   2.0521   2.5559   2.3839   17.194   5.3789   15.700   5.7761 1.493258 7.892739 
1 1 1    6   34   30 o   12.980   3.9176   0.3619   1.2640   1.5421   1.9169  -1.9231   3.7110   13.212   5.1025   12.748   5.9458 0.4632101 7.835107 
1 1 1    6   34   31 o   38.875   2.1918   15.936   1.2026   14.693   2.3869   17.197   2.4238   37.281   3.2013   40.469   2.9946 -3.188347 4.383626 
1 1 1    6   34   32 o   41.876   2.0018   18.382   1.1836   17.504   2.2702   19.338   2.4730   40.870   2.7774   42.881   2.8835 -2.011387 4.003536 
1 1 1    6   34   33 o   10.778   3.3570   0.1000   0.9885   0.0553   2.1443   0.1382   1.8340   11.068   4.8974   10.489   4.5926 0.5782166 6.713905 
1 1 1    6   34   34 o   15.581   3.6260   2.7651   1.0618   0.6482   2.2917   4.5926   1.9784   11.949   5.1823   19.213   5.0729 -7.264317 7.251989 
1 1 1    6   34   35 o   17.332   3.9862   3.9573   1.1178   3.9014   2.1965   4.0151   2.2764   17.245   5.5861   17.418   5.6880 -0.1732121 7.972339 
1 1 1    6   35    0 o   98.866   1.9288   99.321   2.4546  103.622   3.9905   92.449   6.3775  101.737   1.9612   95.995   3.3218 5.742538 3.857529 
1 1 1    6   35    1 o   75.119   1.5869   55.789   1.3289   54.678   1.8985   58.380   4.4298   73.927   1.2840   76.312   2.9025 -2.384727 3.173801 
1 1 1    6   35    2 o   86.146   1.6173   76.880   1.6001   81.534   2.3900   67.452   4.8415   90.272   1.3238   82.021   2.9514 8.251312 3.234650 
1 1 1    6   35    3 o   37.137   2.3445   14.114   0.8179   14.389   1.0936   13.299   3.2440   37.921   1.4420   36.354   4.4617 1.566730 4.688950 
1 1 1    6   35    4 o   68.810   2.1480   48.199   1.4947   49.041   2.0582   45.966   5.4589   70.005   1.4701   67.616   4.0367 2.388115 4.296051 
1 1 1    6   35    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   35    6 o   62.651   1.5960   39.291   1.9999   39.291   1.9999  ?   ?    62.651   1.5960  ?   ?       ?      ? 
1 1 1    6   35    7 o   67.951   1.6838   50.480   1.3524   60.761   2.1842   33.764   3.5512   77.916   1.4016   57.987   3.0621 19.92834 3.367625 
1 1 1    6   35    8 f   36.235   2.0234   13.988   0.7882   15.213   1.1459   11.290   2.5252   38.983   1.4697   33.486   3.7705 5.496883 4.046787 
1 1 1    6   35    9 o   68.095   1.9078   50.046   1.4387   56.107   2.1535   37.847   4.3346   74.865   1.4382   61.325   3.5341 13.54028 3.815567 
1 1 1    6   35   10 f  163.066   2.6848  278.408   5.1067  299.068   7.7506  238.504   14.970  172.697   2.2440  153.435   4.8782 19.26195 5.369614 
1 1 1    6   35   11 o   21.718   3.0766   5.2458   0.7549   5.9474   1.1121   3.7632   2.3501   24.347   2.2837   19.090   5.7137 5.257809 6.153178 
1 1 1    6   35   12 o   35.786   1.4143   12.845   0.7139   12.912   1.3732   12.773   1.4868   35.887   1.9132   35.685   2.0833 0.2011337 2.828507 
1 1 1    6   35   13 o   62.657   1.2228   39.273   1.0816   36.197   2.0736   42.627   2.2610   60.098   1.7252   65.217   1.7334 -5.118828 2.445620 
1 1 1    6   35   14 o   31.359   1.4569   9.9685   0.6271   13.511   1.3271   6.7953   1.1889   36.707   1.8077   26.011   2.2853 10.69568 2.913799 
1 1 1    6   35   15 o   14.422   2.9011   2.1264   0.6674   3.0474   1.1950   0.9615   1.5114   17.035   3.6167   11.808   4.5372 5.227003 5.802295 
1 1 1    6   35   16 o   65.311   1.3154   42.892   1.2091   44.544   2.3224   41.097   2.5221   66.640   1.7425   63.982   1.9709 2.657356 2.630783 
1 1 1    6   35   17 o   22.007   2.3720   4.7322   0.6925   3.2102   1.1366   7.1055   1.7725   17.523   3.3632   26.490   3.3457 -8.966597 4.743944 
1 1 1    6   35   18 o   18.915   3.1558   3.7728   0.8164   3.5697   1.4377   4.0397   1.8893   18.372   4.0230   19.458   4.8633 -1.085388 6.311575 
1 1 1    6   35   19 o   36.739   1.8202   13.404   0.9320   11.268   1.6466   16.189   2.1473   33.433   2.4625   40.045   2.6812 -6.611607 3.640401 
1 1 1    6   35   20 o   23.351   2.7101   5.6959   0.8537   6.0488   1.5636   5.2715   1.8801   24.411   3.2028   22.292   4.3728 2.118773 5.420248 
1 1 1    6   35   21 o   68.062   1.4668   46.680   1.4031   46.934   2.6419   46.393   2.9921   68.291   1.9343   67.832   2.2055 0.4589539 2.933592 
1 1 1    6   35   22 o   24.540   2.7434   6.6026   0.8321   7.6861   1.4039   5.0258   2.0429   27.550   2.5479   21.530   4.8593 6.019640 5.486736 
1 1 1    6   35   23 o   41.193   1.9186   17.140   1.1091   15.627   2.0275   18.967   2.4484   39.232   2.5840   43.154   2.8368 -3.922039 3.837258 
1 1 1    6   35   24 o   23.048   3.2750   5.7881   1.0079   6.1809   1.7480   5.2531   2.3808   24.444   3.5754   21.652   5.4882 2.792112 6.550066 
1 1 1    6   35   25 o   19.180   3.1239   3.9981   0.8311   3.1457   1.5483   4.9859   1.7940   16.943   4.4943   21.416   4.3399 -4.473446 6.247715 
1 1 1    6   35   26 o   39.231   2.0810   15.609   1.1399   13.139   2.0306   18.770   2.5989   35.779   2.8377   42.682   3.0445 -6.902431 4.161901 
1 1 1    6   35   27 o   29.287   2.4632   9.0512   1.0030   7.5602   2.0644   10.460   1.9507   26.776   3.8550   31.798   3.0674 -5.022411 4.926393 
1 1 1    6   35   28 o   12.621   3.6410   0.4708   1.0936   1.8893   1.6712  -2.2149   3.1642   13.660   4.8545   11.583   5.4278 2.077118 7.282030 
1 1 1    6   35   29 f   11.343   3.5433  -0.2212   1.0978  -0.9370   1.9476   0.7035   2.5160   9.7222   4.4431   12.964   5.5208 -3.241582 7.086675 
1 1 1    6   35   30 o   22.744   3.3306   5.8983   1.0602   7.9995   2.2149   3.9690   2.0337   27.148   4.0793   18.340   5.2661 8.808115 6.661259 
1 1 1    6   35   31 o   21.501   3.3167   5.3660   0.9790   6.0273   2.0613   4.7677   1.8647   22.797   4.6818   20.204   4.6992 2.593182 6.633334 
1 1 1    6   35   32 o   17.813   4.1722   4.0471   1.2341   3.3485   2.4054   4.7831   2.5344   16.450   5.8263   19.175   5.9734 -2.725103 8.344316 
1 1 1    6   35   33 o   19.858   4.0663   4.9474   1.2250   3.1857   2.1750   7.2192   2.8047   16.098   5.5558   23.618   5.9392 -7.519522 8.132665 
1 1 1    6   35   34 o   27.995   2.9848   8.9613   1.1784   9.1054   2.2825   8.8074   2.4361   28.391   4.0197   27.600   4.4133 0.7917767 5.969514 
1 1 1    6   36    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   36    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   36    2 o   86.068   2.0452   74.204   3.5205   74.204   3.5205  ?   ?    86.068   2.0452  ?   ?       ?      ? 
1 1 1    6   36    3 o   72.759   2.1026   53.038   3.0597   53.038   3.0597  ?   ?    72.759   2.1026  ?   ?       ?      ? 
1 1 1    6   36    4 o  103.405   1.7247  108.861   2.1750  112.644   3.3577  101.904   6.1747  106.074   1.5827  100.735   3.0648 5.339142 3.449373 
1 1 1    6   36    5 o   62.871   1.7557   43.654   1.1651   49.791   1.7142   30.631   3.6372   70.538   1.2151   55.203   3.2944 15.33455 3.511332 
1 1 1    6   36    6 o   40.063   1.9434   17.473   0.7763   19.178   1.0936   13.302   2.6757   43.776   1.2491   36.350   3.6805 7.426697 3.886711 
1 1 1    6   36    7 o  104.344   1.8460  111.958   2.3173  117.873   3.5635  100.961   6.6263  108.493   1.6423  100.195   3.3067 8.297966 3.692062 
1 1 1    6   36    8 o   83.086   1.8015   71.468   1.7650   75.915   2.6849   62.936   5.1517   87.072   1.5418   79.100   3.2565 7.971909 3.603012 
1 1 1    6   36    9 o   64.627   1.6931   43.630   1.3243   47.671   2.0767   36.517   3.6557   68.996   1.5049   60.258   3.0334 8.738209 3.386160 
1 1 1    6   36   10 o   42.398   2.0079   19.153   0.8339   20.401   1.1520   15.882   3.0198   45.142   1.2760   39.654   3.8076 5.487823 4.015721 
1 1 1    6   36   11 f   64.522   1.9014   43.281   1.3776   45.699   2.0275   38.154   4.2977   67.546   1.5008   61.498   3.4942 6.047813 3.802872 
1 1 1    6   36   12 o   88.459   1.9798   79.726   2.0392   81.595   3.0351   75.900   6.2147   90.231   1.6819   86.687   3.5845 3.543694 3.959499 
1 1 1    6   36   13 o   78.548   1.4614   61.953   1.6209   66.825   3.2870   57.213   3.1979   81.604   2.0140   75.493   2.1180 6.110764 2.922741 
1 1 1    6   36   14 o   40.162   1.5296   16.119   0.8508   15.523   1.5053   16.893   1.9569   39.332   1.9136   40.992   2.3869 -1.660305 3.059233 
1 1 1    6   36   15 o   55.897   1.2951   31.401   0.9969   31.718   1.7664   30.990   2.2886   56.247   1.5702   55.547   2.0601 0.7002563 2.590272 
1 1 1    6   36   16 f   19.384   2.4270   3.8713   0.6505   3.6004   1.2964   4.1441   1.3056   18.531   3.6272   20.238   3.2256 -1.706938 4.854023 
1 1 1    6   36   17 o   32.333   1.5382   10.748   0.6791   12.580   1.2657   8.6262   1.4653   35.402   1.7875   29.264   2.5037 6.138567 3.076331 
1 1 1    6   36   18 o   21.290   2.2968   4.6056   0.6894   4.3346   1.4070   4.8660   1.3517   20.660   3.4051   21.920   3.0832 -1.260153 4.593594 
1 1 1    6   36   19 o   32.986   1.9592   10.980   0.9104   10.546   1.7142   11.471   1.9415   32.308   2.6529   33.663   2.8837 -1.355297 3.918342 
1 1 1    6   36   20 o   25.898   2.3242   6.8689   0.8439   7.7629   1.6681   5.9535   1.7080   27.650   3.0164   24.146   3.5369 3.504286 4.648448 
1 1 1    6   36   21 o   24.492   2.8082   6.4311   0.8786   7.0625   1.4961   5.5327   2.1289   26.372   2.8365   22.613   4.8474 3.759064 5.616345 
1 1 1    6   36   22 o   19.083   3.3018   3.9518   0.8488   4.0612   1.3947   3.7816   2.1688   19.556   3.7006   18.610   5.4692 0.9453182 6.603521 
1 1 1    6   36   23 o   35.872   2.2422   13.084   1.1214   11.972   1.9999   14.503   2.5528   34.222   2.9219   37.522   3.4018 -3.300041 4.484376 
1 1 1    6   36   24 o   19.839   3.2240   4.2975   0.9285   5.9167   1.8555   2.6757   1.8586   23.817   3.8952   15.861   5.1385 7.955966 6.448039 
1 1 1    6   36   25 o   24.050   2.8265   6.4183   0.8775   7.7844   1.5790   4.7094   1.9753   27.542   2.8666   20.559   4.8723 6.983366 5.652997 
1 1 1    6   36   26 o   17.291   3.4104   2.7124   1.0114  -0.1167   1.7357   6.6632   2.4238   10.266   4.4814   24.317   5.1421 -14.05173 6.820877 
1 1 1    6   36   27 o   12.674   3.5035   1.2605   0.9161   0.9370   1.8555   1.5759   1.8094   12.128   4.9113   13.221   4.9977 -1.092960 7.007014 
1 1 1    6   36   28 o   10.673   3.5324  -1.0744   1.0792  -1.1305   1.5882  -0.9554   3.3669   8.4504   3.9213   12.896   5.8766 -4.445429 7.064785 
1 1 1    6   36   29 o   20.310   3.5135   4.8211   1.0429   6.6478   2.0828   2.9891   2.0890   24.372   4.4372   16.249   5.4489 8.122614 7.026993 
1 1 1    6   36   30 o   22.757   3.2528   5.9500   1.0093   6.7922   2.1166   5.1825   1.9292   24.389   4.5089   21.125   4.6898 3.264765 6.505672 
1 1 1    6   36   31 o   10.278   3.4816  -2.6896   1.3853  -1.2626   2.1873  -5.1548   3.7786   9.8456   4.5814   10.711   5.2438 -0.8656502 6.963240 
1 1 1    6   36   32 o   27.042   3.5010   8.5463   1.3039   7.1670   2.3900   10.202   2.8692   24.426   5.0626   29.658   4.8372 -5.232399 7.002024 
1 1 1    6   36   33 f   15.290   4.1400   2.7788   1.2328   2.4699   2.1903   3.1764   2.8201   14.588   5.5033   15.993   6.1864 -1.405318 8.279961 
1 1 1    6   36   34 o   21.072   4.0318   5.9063   1.2271   5.7969   2.3101   6.0303   2.6173   21.119   5.4379   21.025   5.9542 0.9418869E-01 8.063697 
1 1 1    6   37    0 o   58.708   1.6472   36.277   1.0183   38.670   1.4531   30.671   3.4038   62.165   1.1687   55.252   3.0802 6.912209 3.294477 
1 1 1    6   37    1 o   74.739   1.5986   58.862   1.3616   64.103   2.0459   48.433   4.0704   80.032   1.2782   69.446   2.9306 10.58606 3.197237 
1 1 1    6   37    2 o   15.883   2.6915   3.0362   0.5025   4.0550   0.6390  -0.7158   2.3531   20.124   1.5876   11.642   5.1437 8.482562 5.383092 
1 1 1    6   37    3 o   75.981   1.6508   60.777   1.4298   66.060   2.1473   50.249   4.2793   81.241   1.3216   70.720   3.0255 10.52073 3.301553 
1 1 1    6   37    4 o   82.947   1.6032   71.104   1.4951   74.656   2.1965   63.535   4.6817   86.367   1.2716   79.527   2.9435 6.839439 3.206400 
1 1 1    6   37    5 o   54.835   1.6597   31.840   0.9644   34.250   1.3855   26.321   3.1734   58.501   1.1841   51.169   3.1009 7.332024 3.319302 
1 1 1    6   37    6 o  102.503   1.8002  109.089   2.2343  117.479   3.4836   94.083   6.2300  108.305   1.6083   96.701   3.2213 11.60429 3.600428 
1 1 1    6   37    7 o   9.6935   3.1435  -1.0090   0.8179   0.0154   1.1305  -3.6895   2.9583   8.7299   3.7087   10.657   5.0765 -1.927155 6.286980 
1 1 1    6   37    8 o   92.293   1.9585   86.701   2.0500   88.504   2.9983   82.803   6.4819   93.993   1.5949   90.593   3.5775 3.400620 3.916929 
1 1 1    6   37    9 o   65.770   1.7468   45.197   1.3141   48.393   1.9661   38.753   3.9629   69.515   1.4141   62.024   3.1946 7.490894 3.493623 
1 1 1    6   37   10 o   48.533   1.8762   25.073   1.0345   27.648   1.5606   20.008   3.0689   52.537   1.4852   44.529   3.4460 8.008389 3.752442 
1 1 1    6   37   11 o   26.372   2.9457   6.2424   0.7876   5.1272   1.0506   9.5816   3.1457   22.592   2.3252   30.151   5.4132 -7.559175 5.891415 
1 1 1    6   37   12 o   59.387   2.0196   38.485   1.3124   43.499   1.9599   28.324   3.9721   65.889   1.4873   52.885   3.7554 13.00321 4.039182 
1 1 1    6   37   13 o   43.144   2.2110   19.037   1.0243   19.387   1.4531   18.199   3.4714   43.973   1.6522   42.315   4.1018 1.657936 4.422080 
1 1 1    6   37   14 o   64.344   1.3234   41.339   1.1878   39.343   2.1381   43.834   2.6726   62.626   1.7071   66.062   2.0228 -3.436218 2.646857 
1 1 1    6   37   15 f   18.726   2.8149   3.7219   0.7270   4.4237   1.3363   2.8846   1.5944   20.911   3.1953   16.542   4.6352 4.369457 5.629776 
1 1 1    6   37   16 o   48.282   1.4445   23.512   0.9726   24.358   1.7971   22.515   2.1197   49.256   1.8243   47.308   2.2403 1.947742 2.889076 
1 1 1    6   37   17 o   33.775   1.7818   11.381   0.8341   10.457   1.4623   12.607   1.9415   32.225   2.2689   35.326   2.7480 -3.101173 3.563600 
1 1 1    6   37   18 o   53.153   1.5324   28.122   1.1313   25.556   1.9907   31.500   2.6204   50.408   1.9746   55.898   2.3439 -5.490559 3.064777 
1 1 1    6   37   19 o   31.076   2.0197   9.8021   0.8836   10.012   1.6896   9.5723   1.8524   31.449   2.6862   30.703   3.0167 0.7461643 4.039315 
1 1 1    6   37   20 o   50.469   1.6646   25.758   1.1828   26.029   2.2518   25.458   2.4914   50.779   2.2172   50.159   2.4835 0.6202202 3.329239 
1 1 1    6   37   21 o   42.036   1.9374   18.174   1.0925   19.160   1.8801   16.807   2.6081   43.545   2.1588   40.528   3.2177 3.017223 3.874783 
1 1 1    6   37   22 o   16.836   3.1111   3.0503   0.8262   4.7708   1.5974   1.2073   1.7111   21.126   3.9276   12.547   4.8260 8.578823 6.222255 
1 1 1    6   37   23 o   15.546   3.4494   2.5708   0.8430   2.8017   1.4776   2.2641   1.9630   16.038   4.4520   15.055   5.2701 0.9828873 6.898873 
1 1 1    6   37   24 o   24.034   2.9036   6.1569   0.9454   4.2240   1.7418   8.4511   2.0675   19.577   4.5341   28.491   3.6283 -8.913490 5.807165 
1 1 1    6   37   25 o   33.387   2.2327   11.024   0.9791   9.2836   1.5421   14.051   2.6819   30.129   2.5592   36.645   3.6592 -6.515818 4.465385 
1 1 1    6   37   26 f   28.376   2.6689   8.5916   1.0526   9.8673   2.0398   7.2315   2.1750   30.748   3.3170   26.004   4.1820 4.743946 5.337711 
1 1 1    6   37   27 o   15.685   3.7087   2.7060   0.9761   2.2211   1.9569   3.1887   1.9476   14.644   5.2482   16.727   5.2417 -2.082939 7.417465 
1 1 1    6   37   28 o   11.481   3.4227   0.3772   0.8581  -0.4700   1.3302   1.9169   2.4177   8.3991   3.7779   14.563   5.7084 -6.164006 6.845320 
1 1 1    6   37   29 o   11.310   3.6982  -1.1099   1.3020  -1.7388   2.1750  -0.1720   3.2440   9.4810   4.4532   13.140   5.9056 -3.658908 7.396451 
1 1 1    6   37   30 o   16.738   3.7004   3.3373   1.0037   2.4545   2.1780   4.0919   1.8616   14.934   5.5173   18.542   4.9327 -3.607720 7.400787 
1 1 1    6   37   31 o   32.937   2.6804   11.951   1.2453   13.296   2.5928   10.709   2.3962   34.766   3.7288   31.108   3.8514 3.658934 5.360743 
1 1 1    6   37   32 o   9.3299   3.2208  -3.7514   1.3308  -1.7111   2.0214  -7.6831   3.8953   8.9145   4.2226   9.7452   4.8645 -0.8306446 6.441567 
1 1 1    6   37   33 o   18.803   4.3207   4.6963   1.3397   2.9983   2.4299   6.7830   2.9860   15.543   5.8106   22.062   6.3962 -6.518330 8.641421 
1 1 1    6   38    0 o   19.945   2.8276   3.6349   0.4258   3.3515   0.5192   4.9275   2.3685   18.296   1.4188   21.594   5.4744 -3.297161 5.655275 
1 1 1    6   38    1 o   93.225   1.7679   88.721   1.8666   91.238   2.7341   83.303   5.8829   95.461   1.4320   90.989   3.2327 4.471886 3.535734 
1 1 1    6   38    2 o   70.543   1.6181   54.087   1.2902   62.051   1.9753   39.088   3.7202   78.735   1.2544   62.351   2.9832 16.38352 3.236246 
1 1 1    6   38    3 o   30.112   2.5757   10.176   0.6445   11.001   0.8571   7.6739   2.5989   33.150   1.2927   27.074   4.9865 6.075741 5.151383 
1 1 1    6   38    4 o   44.332   1.8032   19.213   0.8350   18.555   1.1489   20.963   3.0566   43.050   1.3344   45.615   3.3505 -2.565277 3.606429 
1 1 1    6   38    5 o   66.192   1.5936   45.668   1.2566   49.342   1.9384   38.895   3.5727   70.198   1.3807   62.187   2.8726 8.010475 3.187156 
1 1 1    6   38    6 o   23.886   2.9119   6.4428   0.6763   7.1332   0.9462   4.7124   2.3716   26.678   1.7733   21.094   5.5473 5.584023 5.823807 
1 1 1    6   38    7 o   40.037   1.9789   16.950   0.8635   18.248   1.2595   14.119   2.7464   42.683   1.4754   37.391   3.6725 5.292500 3.957814 
1 1 1    6   38    8 o   14.308   3.5939   1.5911   0.7007   1.1336   0.9462   2.8969   2.7003   10.932   3.6671   17.683   6.1820 -6.750984 7.187837 
1 1 1    6   38    9 o   89.060   1.8455   80.964   1.9120   83.199   2.8477   76.398   5.8184   91.120   1.5626   86.999   3.3439 4.121376 3.691028 
1 1 1    6   38   10 o   34.483   2.4100   11.762   0.9041   11.403   1.2718   12.644   3.1273   33.715   1.8861   35.251   4.4357 -1.535858 4.820070 
1 1 1    6   38   11 f   51.033   2.0271   26.158   1.0445   26.054   1.4285   26.441   3.8861   50.995   1.4006   51.071   3.8046 -0.7604980E-01 4.054170 
1 1 1    6   38   12 o   46.121   2.0596   20.068   0.9928   18.371   1.3486   24.803   3.7632   42.806   1.5752   49.435   3.8062 -6.629021 4.119285 
1 1 1    6   38   13 o   26.979   3.5080   9.3933   0.8524   11.204   1.1551   4.2947   3.2532   33.416   1.7283   20.542   6.7999 12.87344 7.016069 
1 1 1    6   38   14 o   92.519   1.9892   89.599   2.1001   95.462   3.1334   77.682   6.3683   97.561   1.6059   87.476   3.6400 10.08462 3.978489 
1 1 1    6   38   15 o   17.149   3.0942   3.0322   0.7336   2.3931   1.2442   3.9506   1.7879   15.058   4.0446   19.239   4.6839 -4.181279 6.188462 
1 1 1    6   38   16 o   54.937   1.4836   30.620   1.1112   32.096   1.9569   28.680   2.5713   56.536   1.7306   53.339   2.4103 3.197186 2.967281 
1 1 1    6   38   17 o   44.562   1.6455   20.075   1.0150   20.499   1.8278   19.544   2.2825   45.137   2.0248   43.986   2.5945 1.150852 3.291090 
1 1 1    6   38   18 o   12.627   3.6662   0.7765   0.9073   0.7588   1.3363   0.8141   2.8262   10.838   4.2448   14.416   5.9788 -3.578330 7.332449 
1 1 1    6   38   19 o   39.592   1.8881   16.063   1.0123   16.988   1.7695   14.825   2.3654   41.033   2.1562   38.151   3.1001 2.881783 3.776222 
1 1 1    6   38   20 o   16.827   3.4654   3.0230   0.9032   3.9813   1.8002   2.0582   1.8125   19.112   4.7292   14.542   5.0666 4.570484 6.930785 
1 1 1    6   38   21 o   29.146   2.3736   8.6792   0.9726   7.5755   1.7971   9.9809   2.1197   27.151   3.3095   31.141   3.4034 -3.989672 4.747201 
1 1 1    6   38   22 o   9.7107   3.1051  -0.8640   0.9174  -0.3533   1.6927  -1.4684   2.0029   9.8877   4.3664   9.5336   4.4161 0.3541317 6.210268 
1 1 1    6   38   23 o   17.671   3.5881   3.4538   0.9359   3.7478   1.5790   3.0259   2.2979   18.486   4.3403   16.856   5.7148 1.630217 7.176164 
1 1 1    6   38   24 o   10.517   3.3491  -1.1635   0.9988  -2.5344   1.6497   0.9400   2.5313   7.4277   3.5953   13.607   5.6516 -6.178930 6.698277 
1 1 1    6   38   25 o   16.412   3.6141   2.9629   0.9390   3.4714   1.5544   2.1873   2.3716   17.649   4.4114   15.175   5.7260 2.474309 7.228202 
1 1 1    6   38   26 o   27.983   3.2851   9.1673   1.1565   11.628   2.0644   6.0334   2.6296   33.412   3.0892   22.553   5.7986 10.85982 6.570185 
1 1 1    6   38   27 o   13.135   3.8789   0.9762   1.1150   1.3332   1.6865   0.2796   3.2901   12.427   4.7889   13.842   6.1032 -1.414115 7.757701 
1 1 1    6   38   28 o   13.729   3.5802   1.6390   0.8789   0.5315   1.4039   3.4929   2.3501   10.235   4.2274   17.222   5.7794 -6.987732 7.160452 
1 1 1    6   38   29 o   15.438   4.4832   2.1883   1.4112   1.6343   2.1627   3.2287   4.0612   13.507   5.3668   17.368   7.1828 -3.860816 8.966345 
1 1 1    6   38   30 o   28.164   3.4812   9.7169   1.2523   11.698   2.2149   7.1393   2.8815   32.921   3.3640   23.406   6.0959 9.514660 6.962494 
1 1 1    6   38   31 o   27.421   3.4986   9.0491   1.2966   4.4759   2.3869   14.488   2.8385   18.689   5.7920   36.152   3.9258 -17.46342 6.997102 
1 1 1    6   38   32 o   13.670   3.9517   1.7309   1.2055   0.9370   2.2088   2.6849   2.6542   12.172   5.1778   15.169   5.9711 -2.997323 7.903410 
1 1 1    6   38   33 o   15.521   3.9382   3.0730   1.1208   4.0151   2.2886   2.1688   2.1965   17.239   5.7034   13.803   5.4324 3.435579 7.876488 
1 1 1    6   39    0 o   24.724   2.8384   6.9820   0.5092   7.4404   0.6420   5.2255   2.4607   27.264   1.1775   22.185   5.5533 5.078358 5.676771 
1 1 1    6   39    1 o   18.672   2.7836   4.7414   0.4908   5.8767   0.6236   0.5468   2.3040   24.228   1.2870   13.117   5.4165 11.11104 5.567277 
1 1 1    6   39    2 o   40.669   2.0567   17.325   0.7086   17.885   0.9185   15.434   3.0996   42.273   1.0864   39.065   3.9673 3.208347 4.113408 
1 1 1    6   39    3 o   20.154   2.8593   5.6222   0.6393   7.5448   0.8571  -0.0215   2.5160   27.443   1.5616   12.866   5.5012 14.57791 5.718532 
1 1 1    6   39    4 o   70.912   1.5878   51.505   1.2502   53.139   1.8125   47.871   4.0305   72.855   1.2439   68.969   2.9219 3.885735 3.175693 
1 1 1    6   39    5 o   20.049   3.5902   4.2747   0.6904   4.6264   0.8663   2.8938   3.4007   21.475   2.0170   18.623   6.8913 2.852024 7.180423 
1 1 1    6   39    6 o   24.959   2.9180   6.3760   0.6874   6.3130   0.9247   6.5587   2.6788   25.091   1.8427   24.827   5.5375 0.2637863 5.835991 
1 1 1    6   39    7 o   19.475   3.2089   3.6574   0.6098   3.4406   0.7926   4.3807   2.6450   18.512   2.1407   20.438   6.0503 -1.925838 6.417830 
1 1 1    6   39    8 o   90.449   1.9116   84.760   2.0739   90.059   3.1949   74.957   5.9105   94.778   1.6855   86.121   3.4315 8.656815 3.823103 
1 1 1    6   39    9 o   27.565   2.4987   6.6167   0.7429   5.2347   0.9984   10.635   2.9030   22.828   2.1868   32.303   4.4934 -9.475538 4.997313 
1 1 1    6   39   10 o   54.668   1.8512   27.882   1.0589   25.193   1.4346   35.457   4.0427   50.141   1.4306   59.195   3.4148 -9.054165 3.702335 
1 1 1    6   39   11 o   35.524   3.1297   14.979   0.8857   16.690   1.1796   9.8242   3.5543   40.807   1.4454   30.242   6.0902 10.56433 6.259418 
1 1 1    6   39   12 o   76.214   2.0265   59.403   1.7016   60.598   2.4484   56.678   5.5787   77.735   1.5748   74.693   3.7345 3.042305 4.052948 
1 1 1    6   39   13 o   73.801   2.1070   53.524   1.6702   51.468   2.3286   58.740   5.9075   71.630   1.6254   75.971   3.8880 -4.340790 4.214039 
1 1 1    6   39   14 o   69.099   1.9465   48.867   1.5253   49.969   2.2333   46.492   4.8107   70.573   1.5823   67.625   3.5569 2.947708 3.892986 
1 1 1    6   39   15 o   26.490   3.4766   7.7068   0.9488   8.1531   1.3363   6.6140   3.2717   28.442   2.3492   24.538   6.5443 3.904213 6.953189 
1 1 1    6   39   16 o   47.975   1.4545   23.411   0.9302   24.462   1.5790   21.903   2.2641   49.362   1.5994   46.589   2.4298 2.773048 2.908994 
1 1 1    6   39   17 o   34.781   1.6429   11.581   0.7438   9.6246   1.1551   15.120   2.0890   30.928   1.8674   38.635   2.7035 -7.706863 3.285712 
1 1 1    6   39   18 o   26.268   2.5533   7.4775   0.8306   8.6139   1.4070   5.8399   2.0275   29.183   2.4106   23.352   4.5019 5.831131 5.106638 
1 1 1    6   39   19 o   43.035   1.7623   19.174   1.0004   20.804   1.7019   16.850   2.4269   45.431   1.8731   40.640   2.9858 4.790565 3.524694 
1 1 1    6   39   20 o   16.440   3.5101   2.9041   0.9022   3.4959   1.7019   2.2364   1.9200   17.875   4.6985   15.005   5.2160 2.870631 7.020102 
1 1 1    6   39   21 f   10.125   3.3574  -1.6822   1.0836  -1.7879   1.7203  -1.5022   2.9276   8.3387   3.9294   11.911   5.4451 -3.572445 6.714879 
1 1 1    6   39   22 o   24.762   3.0830   6.8692   0.9753   8.0978   1.6896   5.1917   2.3071   28.070   3.0096   21.453   5.3816 6.617563 6.165926 
1 1 1    6   39   23 o   17.836   3.8494   3.5183   1.0315   3.2963   1.7572   3.8339   2.4975   17.207   4.8805   18.466   5.9542 -1.258959 7.698821 
1 1 1    6   39   24 o   21.066   3.6282   4.9517   1.0684   3.5912   1.8954   6.7092   2.4484   17.818   5.0737   24.315   5.1878 -6.497074 7.256407 
1 1 1    6   39   25 o   30.152   2.5707   9.6054   1.0691   9.6000   1.9016   9.6123   2.4422   30.351   3.1326   29.953   4.0768 0.3977509 5.141340 
1 1 1    6   39   26 o   17.219   3.7154   3.3732   1.0177   2.2149   1.9446   4.6449   2.1350   14.550   5.2300   19.888   5.2786 -5.338552 7.430792 
1 1 1    6   39   27 o   31.130   2.6132   10.033   1.1071   8.3128   1.8371   12.641   2.7863   28.093   3.2696   34.167   4.0774 -6.073940 5.226418 
1 1 1    6   39   28 o   19.790   3.8163   4.5776   1.1267   2.5682   1.9661   7.2745   2.6388   15.072   5.2745   24.507   5.5169 -9.435224 7.632578 
1 1 1    6   39   29 o   12.436   3.4033   1.0229   0.9547  -0.7250   2.0367   2.5651   1.7971   9.9960   4.5593   14.875   5.0539 -4.879478 6.806605 
1 1 1    6   39   30 o   17.271   4.0704   3.6222   1.1970   2.2303   2.2303   5.2347   2.5835   14.415   5.5194   20.126   5.9840 -5.711342 8.140782 
1 1 1    6   39   31 o   13.558   4.0140   1.4224   1.2659   0.2427   2.2026   3.0167   2.9768   11.289   4.9835   15.827   6.2938 -4.537861 8.027925 
1 1 1    6   39   32 o   11.574   3.7223  -0.2863   1.2839   0.7158   1.9446  -2.2333   3.7786   11.328   4.8399   11.819   5.6567 -0.4905834 7.444647 
1 1 1    6   40    0 o   59.842   1.5517   35.087   0.9989   33.909   1.3947   38.062   3.5205   58.197   1.1983   61.487   2.8628 -3.290173 3.103467 
1 1 1    6   40    1 o   25.739   2.6142   6.7677   0.5318   6.7369   0.6758   6.8813   2.4945   25.937   1.3028   25.540   5.0635 0.3973045 5.228405 
1 1 1    6   40    2 o   15.441   3.2126   2.1733   0.5293   2.2118   0.6636   2.0214   2.6173   14.841   2.2355   16.042   6.0238 -1.201045 6.425246 
1 1 1    6   40    3 o   13.406   3.5546   1.0918   0.5689   0.5960   0.7096   3.0966   2.8692   8.5997   3.1526   18.213   6.3719 -9.612814 7.109203 
1 1 1    6   40    4 o   85.440   1.8394   76.431   1.7635   81.540   2.6051   65.725   5.4589   90.216   1.4438   80.664   3.3837 9.552269 3.678888 
1 1 1    6   40    5 o   48.177   2.1528   25.287   0.9626   27.249   1.3087   19.830   3.6403   52.163   1.2544   44.192   4.1188 7.971203 4.305556 
1 1 1    6   40    6 o   60.712   1.8912   36.935   1.2436   36.692   1.7572   37.524   4.2547   60.514   1.4519   60.909   3.4927 -0.3953438 3.782413 
1 1 1    6   40    7 o   69.205   1.8430   49.050   1.4732   50.580   2.1873   45.893   4.5128   71.037   1.5395   67.374   3.3491 3.663673 3.685966 
1 1 1    6   40    8 o   69.453   1.8040   46.341   1.3711   43.205   1.9139   54.264   4.8353   65.657   1.4575   73.249   3.3006 -7.591354 3.608079 
1 1 1    6   40    9 o   28.488   3.1601   9.0929   0.7797   9.7229   1.0414   7.2161   3.1027   31.133   1.6725   25.842   6.0950 5.291363 6.320268 
1 1 1    6   40   10 o   54.239   1.8576   28.031   1.1096   25.716   1.5483   33.887   3.9168   50.643   1.5286   57.835   3.3862 -7.192280 3.715206 
1 1 1    6   40   11 o   43.877   2.1405   19.517   1.0466   19.615   1.5084   19.295   3.4191   44.214   1.7057   43.540   3.9264 0.6743088 4.280942 
1 1 1    6   40   12 o   19.394   3.8298   3.7058   0.8726   3.7786   1.1581   3.4836   3.5389   19.329   2.9958   19.459   7.0494 -0.1297474 7.659584 
1 1 1    6   40   13 o   14.129   3.4065   1.3266   0.8765   2.7218   1.1919  -2.5498   3.3116   16.027   3.7762   12.232   5.6708 3.794402 6.813091 
1 1 1    6   40   14 o   75.197   2.3537   59.307   1.8289   61.741   2.5682   53.287   6.3529   78.421   1.6374   71.972   4.4134 6.448334 4.707391 
1 1 1    6   40   15 o   25.388   3.8542   7.1714   1.0143   7.6186   1.3885   5.9597   3.7632   27.460   2.5283   23.317   7.2820 4.143225 7.708393 
1 1 1    6   40   16 f   34.643   3.6988   14.483   1.1640   16.512   1.6282   9.3942   4.0827   40.485   2.0108   28.801   7.1191 11.68353 7.397645 
1 1 1    6   40   17 o   14.525   3.5650   2.0224   0.8776   2.1228   1.4961   1.8801   2.1228   14.364   4.6060   14.687   5.4426 -0.3233519 7.130045 
1 1 1    6   40   18 o   22.458   2.5269   5.4351   0.7451   7.7937   1.5360   3.2133   1.4469   27.673   2.7752   17.242   4.2235 10.43088 5.053704 
1 1 1    6   40   19 o   18.861   2.8867   3.8232   0.7680   4.9490   1.5421   2.7064   1.5299   21.897   3.5213   15.825   4.5752 6.072865 5.773368 
1 1 1    6   40   20 o   11.716   3.5000   0.5258   0.8038   0.7557   1.1059  -0.0860   2.9430   10.111   3.8822   13.320   5.8249 -3.208800 7.000087 
1 1 1    6   40   21 o   11.992   3.3841   0.8755   0.8029   0.3901   1.2780   1.6957   2.1596   9.7970   4.0383   14.187   5.4314 -4.389559 6.768180 
1 1 1    6   40   22 o   13.101   3.5832   1.1947   0.9296   0.2826   1.5729   2.5129   2.2733   10.433   4.4006   15.769   5.6561 -5.335992 7.166374 
1 1 1    6   40   23 o   14.742   3.3230   2.3368   0.7895   2.6757   1.4316   1.9200   1.7603   15.562   4.4023   13.922   4.9788 1.639809 6.645952 
1 1 1    6   40   24 o   17.678   3.1080   3.3904   0.8067   1.7326   1.4346   5.5204   1.8432   13.014   4.5102   22.342   4.2775 -9.328202 6.216021 
1 1 1    6   40   25 f   24.248   2.7468   6.4631   0.8966   7.7629   1.7572   5.1087   1.8309   27.195   3.2307   21.301   4.4433 5.894352 5.493665 
1 1 1    6   40   26 o   27.712   2.3853   8.0886   0.9304   9.3419   1.9507   6.9458   1.7787   29.804   3.2726   25.620   3.4712 4.183617 4.770668 
1 1 1    6   40   27 o   14.773   4.0956   1.8321   1.2229   2.6696   1.7603  -0.0737   4.0059   15.248   5.0018   14.298   6.4868 0.9492197 8.191236 
1 1 1    6   40   28 o   18.612   3.6612   4.1776   1.1396   6.3959   2.1135   1.5821   2.4730   23.447   4.6727   13.776   5.6377 9.670997 7.322395 
1 1 1    6   40   29 o   16.984   3.8822   2.5308   1.4733   5.9720   2.2641  -3.8799   4.2179   22.066   5.2077   11.902   5.7590 10.16436 7.764416 
1 1 1    6   40   30 o   16.939   3.9818   3.5793   1.2139   4.9060   2.1565   1.8708   2.7771   19.695   5.3407   14.183   5.9072 5.511822 7.963519 
1 1 1    6   40   31 o   11.954   3.8743   0.0153   1.2353   0.4731   1.7172  -1.1581   4.4022   10.574   4.5339   13.333   6.2837 -2.759119 7.748644 
1 1 1    6   41    0 o   30.760   2.3241   7.8106   0.5127   6.8659   0.6113   12.724   3.1795   26.186   1.1673   35.334   4.4992 -9.148447 4.648127 
1 1 1    6   41    1 o   57.379   1.7524   33.539   1.0519   34.093   1.4715   32.148   3.6895   58.345   1.2610   56.413   3.2700 1.931961 3.504763 
1 1 1    6   41    2 o   34.820   2.2925   12.924   0.7229   13.575   0.9646   10.976   2.8846   36.814   1.3101   32.826   4.3938 3.988056 4.584952 
1 1 1    6   41    3 f   26.368   2.8496   7.0421   0.6309   6.9212   0.8141   7.4588   2.8047   26.277   1.5490   26.459   5.4846 -0.1815109 5.699122 
1 1 1    6   41    4 o   15.792   3.1526   2.4930   0.5448   2.8600   0.6789   1.0015   2.7587   16.877   2.0114   14.707   5.9758 2.170280 6.305223 
1 1 1    6   41    5 o   56.559   1.8895   33.969   1.1517   36.615   1.6712   28.103   3.7048   60.450   1.3823   52.669   3.5171 7.780277 3.778953 
1 1 1    6   41    6 o   60.079   1.8581   36.625   1.2447   37.033   1.7971   35.706   4.0489   60.782   1.4783   59.376   3.4096 1.405991 3.716259 
1 1 1    6   41    7 o   44.532   2.1804   20.915   1.0025   22.066   1.4131   18.103   3.4499   46.914   1.5061   42.149   4.0924 4.765186 4.360771 
1 1 1    6   41    8 f   67.381   1.8633   47.392   1.4376   50.378   2.1473   41.343   4.3499   70.884   1.5147   63.877   3.4050 7.007668 3.726655 
1 1 1    6   41    9 o   91.695   1.8445   86.211   1.9835   89.066   2.9768   80.508   5.9443   94.238   1.5794   89.151   3.3339 5.087372 3.689043 
1 1 1    6   41   10 o   18.652   3.5116   3.7175   0.8873   4.6541   1.2349   1.3271   3.1519   21.462   2.8770   15.841   6.4069 5.620753 7.023230 
1 1 1    6   41   11 o   37.583   2.5470   14.676   0.9876   15.068   1.3793   13.686   3.4775   38.734   1.7805   36.432   4.7726 2.302094 5.093924 
1 1 1    6   41   12 o   30.777   3.5329   11.428   0.9934   13.102   1.3824   7.1547   3.5297   36.101   1.9146   25.454   6.8015 10.64775 7.065883 
1 1 1    6   41   13 o   44.621   2.3842   20.377   1.1009   20.530   1.5299   19.983   3.9260   45.210   1.6919   44.032   4.4582 1.178638 4.768425 
1 1 1    6   41   14 o   20.633   3.9634   4.3105   0.9816   4.2547   1.3394   4.4636   3.6741   20.437   3.2768   20.829   7.2178 -0.3912716 7.926803 
1 1 1    6   41   15 o   21.946   3.7453   5.5832   1.0347   6.7615   1.4653   2.7525   3.5205   25.806   2.8392   18.086   6.9318 7.719549 7.490664 
1 1 1    6   41   16 o   23.063   3.9815   5.6643   1.0351   5.6709   1.4193   5.6463   3.8246   23.587   3.0085   22.539   7.3729 1.048115 7.963075 
1 1 1    6   41   17 o   24.785   3.5984   8.4181   1.0532   11.231   1.4531   1.0076   3.8277   33.328   2.1799   16.243   6.8586 17.08540 7.196711 
1 1 1    6   41   18 o   42.399   1.8725   18.610   1.0918   21.175   2.0367   15.646   2.3531   45.714   2.2277   39.084   3.0104 6.630451 3.745005 
1 1 1    6   41   19 o   29.478   2.3886   9.0955   0.9726   10.442   1.8463   7.5971   2.0552   31.939   2.8903   27.016   3.8036 4.922777 4.777149 
1 1 1    6   41   20 o   26.044   2.8284   7.2201   0.9831   7.3267   1.7357   7.0810   2.2671   26.634   3.2583   25.453   4.6242 1.181532 5.656870 
1 1 1    6   41   21 o   29.472   2.0414   8.9220   0.8496   8.6477   1.6343   9.2191   1.7695   29.021   2.8158   29.924   2.9566 -0.9034119 4.082895 
1 1 1    6   41   22 f   14.068   3.7478   1.7404   1.0059   1.0967   1.7910   2.5651   2.2948   12.337   4.8895   15.800   5.6812 -3.463184 7.495550 
1 1 1    6   41   23 o   35.536   2.4443   13.311   1.1616   13.526   1.9692   13.001   2.8324   36.215   2.7187   34.857   4.0628 1.357224 4.888539 
1 1 1    6   41   24 o   52.171   1.8237   28.207   1.2617   28.788   2.1135   27.347   3.1304   53.162   1.9878   51.180   3.0582 1.982201 3.647472 
1 1 1    6   41   25 o   13.721   3.6737   1.4730   0.9067   2.1535   1.2257  -0.4608   3.4836   13.956   4.1148   13.486   6.0872 0.4701185 7.347467 
1 1 1    6   41   26 o   12.595   3.8331   0.7105   1.0509   1.0844   1.4684  -0.2304   3.6956   11.422   4.4546   13.768   6.2392 -2.346185 7.666182 
1 1 1    6   41   27 o   14.086   3.7222   2.0576   0.9963   2.3040   1.7449   1.7295   2.3224   14.338   4.9736   13.835   5.5391 0.5033798 7.444314 
1 1 1    6   41   28 o   21.287   3.5552   5.6605   1.0659   6.6816   1.7910   4.1595   2.6327   24.703   3.6249   17.871   6.1171 6.832350 7.110457 
1 1 1    6   41   29 o   11.414   3.8345  -1.2642   1.4048  -1.4346   2.1228  -0.9308   4.1533   9.4300   4.4238   13.397   6.2646 -3.966954 7.669071 
1 1 1    6   41   30 o   13.719   3.8177   1.8684   1.0820   2.3255   1.7080   1.0783   2.9522   14.062   4.9166   13.376   5.8418 0.6864338 7.635421 
1 1 1    6   42    0 o   27.093   3.3177   8.5947   0.5996   9.1392   0.7373   6.2239   3.2102   30.206   1.2204   23.979   6.5222 6.226738 6.635377 
1 1 1    6   42    1 o   28.052   3.0282   7.6793   0.5903   7.3943   0.7188   8.9887   3.3024   27.166   1.3231   28.939   5.9102 -1.773031 6.056490 
1 1 1    6   42    2 o   67.634   1.6765   44.831   1.2374   43.119   1.7388   49.057   4.2916   65.600   1.3253   69.669   3.0800 -4.068901 3.353014 
1 1 1    6   42    3 o   11.059   3.2171   0.4890   0.5757   0.9032   0.7188  -1.1766   2.8907   9.6752   3.1964   12.443   5.5840 -2.767522 6.434163 
1 1 1    6   42    4 f   23.912   3.4029   6.1755   0.6836   6.3590   0.8724   5.5112   3.1580   25.174   1.7328   22.651   6.5814 2.523451 6.805733 
1 1 1    6   42    5 o   35.555   2.3432   14.184   0.8109   15.888   1.1428   10.018   2.7924   39.813   1.4352   31.297   4.4613 8.516756 4.686428 
1 1 1    6   42    6 o   26.559   2.8733   7.2682   0.7254   7.2223   0.9830   7.3974   2.7679   26.822   1.8325   26.295   5.4467 0.5267830 5.746681 
1 1 1    6   42    7 o   43.746   2.3454   20.715   1.0091   22.303   1.4039   16.656   3.5881   47.162   1.4884   40.330   4.4484 6.832134 4.690790 
1 1 1    6   42    8 o   50.280   2.2430   25.820   1.0922   26.047   1.4746   25.172   4.2117   50.967   1.4466   49.593   4.2463 1.374779 4.485953 
1 1 1    6   42    9 o   43.458   2.3908   20.475   1.0425   22.118   1.4653   16.423   3.6127   46.951   1.5605   39.965   4.5198 6.986496 4.781626 
1 1 1    6   42   10 o   42.674   2.3402   19.645   1.0955   21.559   1.6189   15.640   3.3884   46.330   1.7472   39.018   4.3421 7.311565 4.680435 
1 1 1    6   42   11 o   29.837   3.1072   8.4430   0.9008   7.4895   1.1981   11.333   3.6311   27.267   2.1970   32.407   5.8131 -5.140568 6.214444 
1 1 1    6   42   12 o   19.796   3.7820   4.1038   0.9157   4.4759   1.2411   3.0566   3.4929   21.003   2.9546   18.590   6.9630 2.413147 7.563953 
1 1 1    6   42   13 o   27.311   3.6943   7.8067   1.0020   7.6155   1.3609   8.3405   3.8001   27.441   2.4797   27.181   6.9600 0.2595100 7.388549 
1 1 1    6   42   14 o   11.021   3.5755  -0.8461   1.0311  -0.5100   1.4868  -1.6067   3.3638   9.0729   4.0399   12.970   5.9005 -3.896761 7.150981 
1 1 1    6   42   15 o   13.503   4.0673   0.4814   1.0801  -0.2212   1.5299   2.1688   3.6741   9.6168   4.2027   17.388   6.9649 -7.771531 8.134604 
1 1 1    6   42   16 o   20.703   4.1318   4.3011   0.9697   3.9137   1.2841   5.4958   3.9598   19.230   3.4652   22.176   7.5020 -2.945738 8.263674 
1 1 1    6   42   17 o   17.274   4.3494   2.8067   1.1082   2.6358   1.5268   3.2594   4.0427   15.614   4.5888   18.934   7.3899 -3.319961 8.698721 
1 1 1    6   42   18 o   28.476   4.3787   9.8744   1.2024   10.727   1.5852   7.1946   4.9797   32.478   2.4404   24.474   8.4104 8.003283 8.757344 
1 1 1    6   42   19 o   24.828   2.9741   6.6114   0.9942   6.7492   1.7879   6.4389   2.2395   25.491   3.5069   24.165   4.8044 1.326557 5.948153 
1 1 1    6   42   20 o   54.571   1.7872   30.802   1.3531   35.340   2.5958   25.860   2.8262   58.962   2.2013   50.179   2.8162 8.783787 3.574412 
1 1 1    6   42   21 o   14.687   3.7013   2.1179   0.9805   1.3732   1.8432   2.9645   2.0951   12.937   5.0020   16.436   5.4569 -3.499300 7.402524 
1 1 1    6   42   22 f   14.415   3.2766   2.1607   0.8135   3.2133   1.5483   0.9953   1.7142   16.906   4.4989   11.923   4.7651 4.982403 6.553281 
1 1 1    6   42   23 o   61.138   1.8462   38.524   1.5510   38.219   2.7249   38.928   3.6004   61.113   2.2294   61.162   2.9433 -0.4921341E-01 3.692304 
1 1 1    6   42   24 o   20.358   3.8237   4.6315   1.0967   2.9245   1.8125   7.2468   2.7771   16.043   5.0622   24.674   5.7321 -8.630501 7.647402 
1 1 1    6   42   25 o   24.738   3.4729   6.8748   1.1791   4.8323   2.0490   9.6430   2.7771   20.209   5.0730   29.267   4.7444 -9.058186 6.945832 
1 1 1    6   42   26 o   15.966   4.0009   2.9595   1.1381   3.3024   2.1934   2.5897   2.3654   16.608   5.5834   15.323   5.7320 1.285542 8.001879 
1 1 1    6   42   27 o   17.266   4.1025   3.7261   1.2463   4.7247   2.2180   2.4453   2.8447   19.364   5.4803   15.168   6.1065 4.195438 8.205049 
1 1 1    6   42   28 o   16.420   3.8225   3.3116   1.0303   3.4806   1.9753   3.1273   2.1535   16.817   5.2805   16.023   5.5284 0.7936344 7.645077 
1 1 1    6   42   29 o   11.890   3.6437   0.7489   0.9991   0.3348   1.5268   1.5329   2.8907   9.9505   4.2711   13.829   5.9045 -3.878874 7.287331 
1 1 1    6   42   30 f   11.694   3.6638   0.4100   1.1966   0.6513   2.1811   0.1167   2.6511   11.610   5.0459   11.777   5.3133 -0.1666975 7.327517 
1 1 1    6   43    0 o   10.562   3.0987   0.4127   0.4441   0.8049   0.5192  -1.9077   3.0720   8.9027   2.6897   12.222   5.5833 -3.319469 6.197442 
1 1 1    6   43    1 o   23.274   3.2031   4.9415   0.5619   4.4913   0.6851   6.9949   3.1242   21.160   1.6188   25.389   6.1982 -4.228891 6.406135 
1 1 1    6   43    2 o   17.734   3.2926   2.6615   0.5215   2.2456   0.6420   4.4605   2.7771   14.944   2.1482   20.523   6.2249 -5.579178 6.585168 
1 1 1    6   43    3 o   30.196   2.3966   7.9866   0.6557   6.9212   0.8325   11.938   3.0874   26.268   1.5847   34.124   4.5237 -7.856363 4.793262 
1 1 1    6   43    4 o   15.410   3.9946   1.6426   0.7170   1.0783   0.8940   3.9291   3.6219   10.621   3.5645   20.200   7.1499 -9.579015 7.989161 
1 1 1    6   43    5 o   32.261   2.9455   11.456   0.8206   12.107   1.0967   9.5201   3.2594   34.737   1.5786   29.784   5.6757 4.953016 5.891087 
1 1 1    6   43    6 o   28.855   3.2706   8.5899   0.8346   8.4695   1.0967   8.9733   3.4929   29.031   1.8888   28.679   6.2625 0.3519058 6.541179 
1 1 1    6   43    7 o   18.556   3.5360   3.2189   0.6567   2.9983   0.8325   4.0427   3.1089   17.244   2.4139   19.869   6.6473 -2.624655 7.071984 
1 1 1    6   43    8 o   51.152   1.9470   26.080   1.0983   25.513   1.5606   27.427   3.7079   50.421   1.5475   51.883   3.5733 -1.462135 3.894022 
1 1 1    6   43    9 o   18.757   3.8631   2.7890   0.7775   1.5698   1.0015   7.0226   3.4775   12.343   3.7370   25.171   6.7624 -12.82751 7.726293 
1 1 1    6   43   10 o   30.821   3.1695   8.2299   1.0416   6.2085   1.3855   14.352   4.1963   24.753   2.7985   36.889   5.6878 -12.13527 6.339039 
1 1 1    6   43   11 o   12.656   3.6762   0.8258   0.8309   0.8049   1.1428   0.8817   3.0443   10.412   3.9613   14.900   6.1940 -4.487940 7.352343 
1 1 1    6   43   12 o   45.681   2.2586   20.721   1.1058   19.950   1.5421   22.674   3.9076   44.535   1.7314   46.828   4.1723 -2.293114 4.517271 
1 1 1    6   43   13 o   11.373   3.8048  -1.8244   1.0343  -2.7771   1.4039   0.8417   3.9291   6.4471   3.1680   16.299   6.9189 -9.851900 7.609684 
1 1 1    6   43   14 o   19.847   4.3905   3.8389   1.0375   3.5604   1.3517   4.7585   4.4636   18.238   3.8278   21.456   7.9028 -3.218529 8.781000 
1 1 1    6   43   15 o   18.135   3.8087   3.3132   1.0093   4.2885   1.3486   0.4116   4.0120   20.423   3.3018   15.847   6.8647 4.575521 7.617435 
1 1 1    6   43   16 o   17.522   3.5772   2.8675   1.0784   4.7616   1.4715  -2.3286   4.0366   21.470   3.4268   13.573   6.2804 7.896909 7.154465 
1 1 1    6   43   17 o   26.936   4.0156   8.3604   1.1384   8.8105   1.5790   7.1977   4.0796   29.373   2.6879   24.498   7.5681 4.874912 8.031222 
1 1 1    6   43   18 o   53.988   2.4892   28.810   1.4263   26.815   1.9661   34.081   5.1947   51.483   1.9094   56.492   4.5978 -5.009083 4.978493 
1 1 1    6   43   19 o   37.861   3.6737   15.647   1.1834   15.544   1.5514   15.977   4.9889   39.161   1.9807   36.561   7.0753 2.600201 7.347306 
1 1 1    6   43   20 o   23.062   2.6255   5.5045   0.8170   4.0059   1.3978   7.6124   1.9661   19.212   3.7722   26.912   3.6528 -7.700357 5.250960 
1 1 1    6   43   21 o   23.090   3.3584   5.8960   1.0335   5.1026   1.7756   7.0011   2.4730   21.452   4.2901   24.727   5.1683 -3.275061 6.716868 
1 1 1    6   43   22 o   39.421   2.1626   16.036   1.1928   13.615   2.1443   19.071   2.6880   36.157   2.9652   42.684   3.1487 -6.527317 4.325131 
1 1 1    6   43   23 o   38.919   1.9030   15.668   1.0333   15.695   1.8924   15.636   2.2764   39.078   2.4213   38.759   2.9365 0.3185272 3.806001 
1 1 1    6   43   24 o   27.443   3.1241   8.4360   1.1500   8.5402   2.0552   8.3036   2.6112   28.203   3.6436   26.683   5.0760 1.519478 6.248280 
1 1 1    6   43   25 o   16.874   3.9519   3.3325   1.0421   2.9030   1.6804   4.0335   2.7433   15.755   4.8551   17.994   6.2367 -2.239321 7.903740 
1 1 1    6   43   26 o   14.603   4.1343   1.7644   1.3196   2.8170   1.9231  -0.5376   4.2056   15.368   5.2281   13.838   6.4060 1.529956 8.268547 
1 1 1    6   43   27 o   11.342   3.7478  -1.3055   1.4133  -0.3625   2.2303  -2.9368   3.8584   10.792   4.8711   11.891   5.6971 -1.098183 7.495599 
1 1 1    6   43   28 o   11.641   3.3835   0.9031   0.9191   1.5391   1.5821   0.0215   2.1934   12.279   4.6640   11.004   4.9029 1.275656 6.766973 
1 1 1    6   43   29 o   16.970   4.2964   3.7900   1.2835   2.7863   2.2426   5.1333   3.0013   15.039   5.5900   18.901   6.5261 -3.861481 8.592880 
1 1 1    6   44    0 o   42.199   1.0082   17.833   0.8509   17.833   0.8509  ?   ?    42.199   1.0082  ?   ?       ?      ? 
1 1 1    6   44    1 o   41.003   2.4720   18.383   0.8632   19.498   1.1336   14.825   3.6188   44.105   1.2851   37.901   4.7740 6.204350 4.943974 
1 1 1    6   44    2 o   25.831   3.2337   5.7459   0.6523   4.8937   0.7987   9.5416   3.5574   22.070   1.8095   29.591   6.2091 -7.520334 6.467425 
1 1 1    6   44    3 o   21.060   3.9225   4.2432   0.6445   4.1349   0.7649   4.8230   4.0950   20.283   1.8857   21.837   7.6149 -1.554680 7.844921 
1 1 1    6   44    4 o   11.728   3.6488  -0.1822   1.0184  -0.1843   1.5391  -0.1782   3.0106   9.7701   4.2423   13.686   5.9379 -3.916372 7.297603 
1 1 1    6   44    5 o   15.015   3.7397   1.8597   0.7148   1.7418   0.9185   2.2733   3.2225   12.866   3.4840   17.164   6.6185 -4.297939 7.479485 
1 1 1    6   44    6 o   22.919   3.5670   6.1778   0.7615   6.8567   0.9861   3.8769   3.3423   26.113   1.8882   19.725   6.8795 6.388098 7.133908 
1 1 1    6   44    7 o   24.297   3.2228   5.5983   0.7534   4.9336   0.9923   7.6954   3.1304   22.120   2.2429   26.474   6.0429 -4.354036 6.445697 
1 1 1    6   44    8 o   12.429   3.8232  -0.3407   1.0012  -1.3885   1.4254   2.1320   3.3638   7.7743   3.6431   17.083   6.7228 -9.308430 7.646492 
1 1 1    6   44    9 o   31.898   3.3832   11.775   0.9415   12.823   1.2749   8.8166   3.6004   35.702   1.7854   28.094   6.5266 7.608032 6.766441 
1 1 1    6   44   10 o   16.104   3.6149   2.5074   0.8329   3.0136   1.1305   1.0906   3.1642   16.865   3.4704   15.342   6.3423 1.522943 7.229706 
1 1 1    6   44   11 o   27.873   3.6930   9.2373   0.9023   10.088   1.1950   6.6140   3.6833   31.641   1.8884   24.106   7.1406 7.535105 7.386033 
1 1 1    6   44   12 f   19.684   4.2433   3.5189   0.9212   2.7003   1.1919   6.3037   4.0550   15.862   3.8012   23.506   7.5876 -7.644182 8.486508 
1 1 1    6   44   13 o   11.869   3.7912  -0.2658   0.9958   0.2673   1.3210  -1.8985   4.0458   9.7401   4.0665   13.998   6.3999 -4.257645 7.582496 
1 1 1    6   44   14 o   17.891   3.7423   3.2024   1.0105   4.3530   1.3486  -0.2365   4.0305   20.560   3.2797   15.222   6.7279 5.337856 7.484674 
1 1 1    6   44   15 f   19.806   4.3146   4.0874   1.0993   4.2916   1.4531   3.4529   4.5158   20.024   3.7666   19.587   7.7637 0.4370003 8.629183 
1 1 1    6   44   16 o   22.863   4.1761   5.3642   1.0951   4.4636   1.5084   7.7506   3.9967   20.378   3.8416   25.349   7.4164 -4.970533 8.352269 
1 1 1    6   44   17 o   11.729   3.8601  -1.1164   1.1307   0.3072   1.4408  -6.3068   5.2531   10.105   4.2344   13.353   6.4553 -3.248882 7.720181 
1 1 1    6   44   18 o   11.552   3.8916  -1.4018   1.2067  -1.2657   1.6497  -1.7725   4.4943   8.5812   3.9875   14.524   6.6840 -5.942293 7.783107 
1 1 1    6   44   19 o   18.548   4.3907   3.6438   1.2329   4.0735   1.6865   2.4760   4.5834   19.095   4.4872   18.001   7.5484 1.093760 8.781450 
1 1 1    6   44   20 o   15.203   4.0139   1.4589   1.2242   3.1549   1.6435  -3.4929   4.7985   16.704   4.7143   13.702   6.4977 3.001774 8.027773 
1 1 1    6   44   21 o   28.145   4.4970   7.8352   1.1856   6.0211   1.5114   14.435   5.4989   23.977   3.1519   32.312   8.4236 -8.335922 8.993930 
1 1 1    6   44   22 o   43.624   1.9355   19.612   1.1888   22.011   2.5620   17.535   2.2180   46.077   2.7802   41.171   2.6936 4.906071 3.871072 
1 1 1    6   44   23 o   22.103   3.5174   5.2730   1.0376   2.8109   1.6343   9.5539   2.8416   15.617   4.7832   28.589   5.1584 -12.97253 7.034722 
1 1 1    6   44   24 o   13.282   3.7854   1.4411   1.0199   0.8571   1.6435   2.3962   2.6880   11.295   4.6047   15.269   6.0095 -3.974603 7.570838 
1 1 1    6   44   25 o   14.051   3.8976   1.6440   1.1200   2.5068   1.5790  -0.4608   3.8523   14.642   4.7356   13.460   6.1919 1.181677 7.795257 
1 1 1    6   44   26 o   11.192   3.7796  -1.4869   1.3515  -1.3947   1.9753  -1.6865   4.2793   9.1414   4.2846   13.242   6.2276 -4.100902 7.559139 
1 1 1    6   44   27 o   14.116   3.9010   1.7849   1.1553   2.7249   1.6589  -0.3717   3.8062   15.016   4.8536   13.215   6.1084 1.801705 7.801947 
1 1 1    6   44   28 o   17.154   3.6525   3.5513   1.0934   1.1336   2.1228   6.1194   2.2548   12.256   5.1381   22.051   5.1927 -9.794576 7.305099 
1 1 1    6   45    0 o   34.262   1.1342   11.763   0.7772   11.763   0.7772  ?   ?    34.262   1.1342  ?   ?       ?      ? 
1 1 1    6   45    1 o   16.973   3.4323   2.7574   0.5367   2.8508   0.6451   2.2948   3.1949   16.835   1.9161   17.112   6.5918 -0.2771091 6.864602 
1 1 1    6   45    2 o   24.020   3.5836   7.2114   0.7108   8.0978   0.8940   3.7724   3.4683   28.399   1.5739   19.641   6.9922 8.757843 7.167109 
1 1 1    6   45    3 o   24.726   3.3554   6.4882   0.7086   6.5219   0.9124   6.3713   3.1734   25.469   1.7912   23.983   6.4674 1.485664 6.710854 
1 1 1    6   45    4 o   19.251   3.6681   3.2387   0.6767   2.6941   0.8479   5.3914   3.3515   16.318   2.5980   22.185   6.8608 -5.867449 7.336261 
1 1 1    6   45    5 o   13.165   3.3167   1.1709   0.7069   2.0060   0.9032  -1.8371   3.2532   13.756   3.3167   12.574   5.7448 1.181390 6.633489 
1 1 1    6   45    6 f   47.602   2.0833   21.067   0.9941   18.924   1.3210   27.587   4.0182   43.407   1.5216   51.797   3.8787 -8.390385 4.166517 
1 1 1    6   45    7 o   22.565   3.5178   6.3164   0.8798   7.6861   1.2042   2.6020   3.2655   27.596   2.1818   17.534   6.6888 10.06272 7.035618 
1 1 1    6   45    8 o   53.569   2.2062   26.835   1.1697   24.238   1.5483   34.858   4.7831   49.106   1.5765   58.032   4.1211 -8.925533 4.412334 
1 1 1    6   45    9 o   12.760   3.9790   0.1480   1.0701   0.2611   1.4715  -0.1536   3.9229   10.215   4.2800   15.306   6.7089 -5.090371 7.957919 
1 1 1    6   45   10 o   22.472   4.0090   5.1517   0.9448   4.8722   1.2411   6.0426   3.9567   21.869   2.8375   23.075   7.4991 -1.206120 8.018000 
1 1 1    6   45   11 o   24.884   3.7612   6.4584   0.9140   6.1778   1.2104   7.3236   3.7325   24.672   2.4530   25.097   7.1113 -0.4253941 7.522489 
1 1 1    6   45   12 o   13.144   4.0483   0.3658   1.1442   0.4977   1.6159   0.0461   3.9199   10.988   4.5367   15.300   6.7063 -4.311785 8.096693 
1 1 1    6   45   13 o   21.292   4.0673   4.7505   1.0118   4.6141   1.3609   5.1456   3.9444   21.175   3.2135   21.410   7.4729 -0.2353287 8.134551 
1 1 1    6   45   14 o   11.874   3.8310  -0.2764   0.9900   0.1997   1.2902  -1.8463   4.2547   9.4789   3.9913   14.269   6.5403 -4.790586 7.661984 
1 1 1    6   45   15 o   29.334   3.9170   10.482   1.0259   11.409   1.3670   7.6954   4.1103   33.556   2.0369   25.112   7.5645 8.444172 7.833922 
1 1 1    6   45   16 o   15.589   4.1894   2.0707   1.0462   2.1873   1.4100   1.7357   4.0550   14.273   4.4574   16.904   7.0948 -2.631004 8.378835 
1 1 1    6   45   17 o   14.366   4.1806   1.3029   1.1192   1.5852   1.5206   0.5161   4.2394   12.859   4.6246   15.873   6.9658 -3.013421 8.361211 
1 1 1    6   45   18 o   25.471   4.1044   8.5143   1.1591   9.9778   1.5514   4.1902   4.5834   31.197   2.4864   19.745   7.8231 11.45193 8.208704 
1 1 1    6   45   19 o   25.238   4.6571   6.9646   1.2632   6.0979   1.6620   9.7106   5.2654   24.073   3.4519   26.403   8.6508 -2.330761 9.314117 
1 1 1    6   45   20 o   34.271   4.3127   14.041   1.3998   14.226   1.9108   13.532   5.2347   37.130   2.5731   31.411   8.2327 5.718735 8.625443 
1 1 1    6   45   21 o   18.949   4.6514   4.0051   1.3040   3.6495   1.8186   4.9060   4.6080   17.774   4.9407   20.124   7.8823 -2.350033 9.302773 
1 1 1    6   45   22 o   23.163   4.4947   6.6133   1.2667   6.7277   1.6742   6.2577   5.2040   25.165   3.3265   21.162   8.3512 4.003197 8.989318 
1 1 1    6   45   23 o   17.344   3.6852   3.6093   0.9820   4.0120   1.9292   3.1918   1.9999   18.302   5.0891   16.386   5.3314 1.916122 7.370382 
1 1 1    6   45   24 o   14.915   4.0232   2.4060   1.1516   1.6343   2.0029   3.4499   2.7095   13.125   5.1805   16.704   6.1567 -3.579513 8.046309 
1 1 1    6   45   25 o   10.024   3.4590  -2.4753   1.2540  -2.5498   1.8770  -2.3255   3.7786   7.9213   3.8343   12.128   5.7582 -4.206468 6.918015 
1 1 1    6   45   26 o   19.135   3.8008   4.6759   1.0624   4.9213   1.7633   4.3039   2.6726   20.360   4.4529   17.911   6.1609 2.449289 7.601600 
1 1 1    6   45   27 o   13.038   3.9553   0.8582   1.2913   1.8678   1.8739  -1.3793   4.1533   13.183   5.0559   12.892   6.0841 0.2904997 7.910600 
1 1 1    6   46    0 o   6.5619   2.5793   0.2550   0.4946   0.2550   0.4946  ?   ?    6.5619   2.5793  ?   ?       ?      ? 
1 1 1    6   46    1 o   17.893   1.7083   3.2195   0.6113   3.2195   0.6113  ?   ?    17.893   1.7083  ?   ?       ?      ? 
1 1 1    6   46    2 o   26.333   3.5432   8.6998   0.7263   9.6799   0.9247   5.1118   3.3853   31.046   1.4892   21.620   6.9282 9.425343 7.086468 
1 1 1    6   46    3 o   22.232   3.5946   5.7328   0.6980   6.2024   0.8755   3.8861   3.4437   24.828   1.7632   19.635   6.9696 5.192768 7.189186 
1 1 1    6   46    4 o   26.421   3.5840   9.7284   0.8018   11.618   1.0383   3.3208   3.5205   34.004   1.5268   18.837   7.0034 15.16759 7.167899 
1 1 1    6   46    5 o   24.006   3.6209   6.0649   0.8050   5.9781   1.0476   6.3529   3.4775   24.330   2.1528   23.683   6.9143 0.6465111 7.241745 
1 1 1    6   46    6 o   27.591   2.8063   6.6540   0.8304   5.0657   1.1090   11.388   3.3055   22.354   2.4806   32.827   5.0346 -10.47367 5.612533 
1 1 1    6   46    7 o   22.947   3.8767   4.9615   0.8937   4.1441   1.1643   7.6616   3.8461   20.164   2.8871   25.730   7.1957 -5.566263 7.753299 
1 1 1    6   46    8 o   35.782   3.9254   13.232   1.1066   12.712   1.3978   15.209   5.3115   35.489   1.9693   36.076   7.5999 -0.5867882 7.850847 
1 1 1    6   46    9 o   17.557   4.0980   2.8872   0.8802   2.7464   1.1305   3.3823   3.9752   16.002   3.6170   19.111   7.3547 -3.108915 8.196004 
1 1 1    6   46   10 o   37.498   3.5131   16.267   1.0791   17.320   1.4285   13.016   4.4114   41.447   1.7233   33.549   6.8117 7.897686 7.026273 
1 1 1    6   46   11 o   15.679   4.4772   1.0897   1.1599  -0.4116   1.5667   5.3699   4.4667   9.4106   4.1724   21.948   7.9228 -12.53755 8.954326 
1 1 1    6   46   12 o   19.943   4.3726   3.6918   0.9760   2.7433   1.2657   6.8874   4.2639   15.893   3.9855   23.993   7.7842 -8.099783 8.745157 
1 1 1    6   46   13 o   25.655   4.0213   7.0640   1.0355   6.7553   1.3793   7.9933   4.1533   25.702   2.6833   25.608   7.5818 0.9428406E-01 8.042660 
1 1 1    6   46   14 o   22.403   4.2242   5.1399   1.0463   4.5281   1.3885   7.0103   4.2455   20.899   3.3221   23.907   7.7679 -3.008362 8.448498 
1 1 1    6   46   15 o   16.220   4.1872   2.2997   1.0877   2.8907   1.4316   0.4301   4.5281   16.183   4.3347   16.257   7.1652 -0.7394218E-01 8.374356 
1 1 1    6   46   16 o   13.085   3.9740   0.3085   1.1563   1.3701   1.5606  -2.7279   4.4636   12.423   4.6541   13.747   6.4429 -1.323874 7.948073 
1 1 1    6   46   17 o   17.540   4.5127   2.8966   1.0400   2.1627   1.3517   5.3453   4.5097   14.071   4.3582   21.009   7.9034 -6.938081 9.025411 
1 1 1    6   46   18 o   28.293   4.9352   9.5586   1.4307   9.1945   1.8616   10.767   6.1809   29.669   3.1374   26.918   9.3584 2.750551 9.870326 
1 1 1    6   46   19 o   28.695   4.4628   9.4424   1.3731   8.7214   1.8893   11.360   5.0258   28.798   3.2802   28.592   8.3010 0.2058907 8.925574 
1 1 1    6   46   20 o   23.623   4.5701   6.5751   1.2828   6.3805   1.7111   7.1578   5.1241   24.530   3.4878   22.716   8.4485 1.814135 9.140103 
1 1 1    6   46   21 o   15.345   4.5210   1.9595   1.2230   1.7541   1.6067   2.6143   5.1210   13.070   4.7484   17.621   7.6949 -4.550261 9.042010 
1 1 1    6   46   22 o   13.619   4.4176   0.3616   1.3179  -0.5222   1.7756   2.9061   5.1118   9.5877   4.3358   17.651   7.6982 -8.063156 8.835199 
1 1 1    6   46   23 o   14.184   4.1770   1.7479   1.1928   1.5636   1.7111   2.1719   3.9383   12.605   4.8321   15.764   6.8146 -3.159478 8.353928 
1 1 1    6   46   24 o   21.602   4.4847   5.9290   1.3375   5.1763   2.0244   7.3943   3.9414   20.744   4.9430   22.460   7.4845 -1.716642 8.969487 
1 1 1    6   46   25 o   20.812   3.7252   5.5197   1.0941   6.0488   1.8831   4.7862   2.6112   22.762   4.2936   18.862   6.0888 3.899641 7.450385 
1 1 1    6   46   26 o   13.060   4.0722   0.7363   1.4260   1.4592   2.2180  -0.5652   3.9936   12.896   5.3186   13.225   6.1681 -0.3293924 8.144499 
1 1 1    6   47    0 o   13.710   1.7254   1.8924   0.4731   1.8924   0.4731  ?   ?    13.710   1.7254  ?   ?       ?      ? 
1 1 1    6   47    1 o   15.440   2.1190   2.4084   0.6543   2.4084   0.6543  ?   ?    15.440   2.1190  ?   ?       ?      ? 
1 1 1    6   47    2 o   14.724   3.1530   1.8452   0.6463   2.9061   0.7803  -3.2717   3.7632   16.943   2.3026   12.505   5.8706 4.438515 6.306009 
1 1 1    6   47    3 o   21.883   3.8119   3.8842   0.7398   2.7894   0.9124   8.5770   3.9107   16.554   2.7557   27.211   7.1083 -10.65677 7.623782 
1 1 1    6   47    4 o   13.604   4.1484   0.2913   1.1605  -0.5192   1.6558   2.1903   3.8799   9.5843   4.2655   17.623   7.1163 -8.038733 8.296801 
1 1 1    6   47    5 o   18.178   4.0788   3.1890   0.8837   3.2317   1.1244   3.0321   4.1288   17.467   3.3378   18.889   7.4435 -1.421368 8.157605 
1 1 1    6   47    6 f   18.029   3.6851   3.3737   0.8687   3.9444   1.1459   1.5852   3.5912   19.642   2.9168   16.415   6.7684 3.227188 7.370168 
1 1 1    6   47    7 o   39.578   2.9099   14.937   0.9989   13.741   1.2687   19.363   4.6971   36.919   1.7183   42.238   5.5603 -5.318901 5.819746 
1 1 1    6   47    8 o   27.814   3.4300   7.3858   0.8962   6.3529   1.1704   10.761   3.8246   25.013   2.3396   30.614   6.4488 -5.600746 6.860088 
1 1 1    6   47    9 o   19.732   3.7417   4.3749   0.9051   5.1610   1.1827   1.8125   3.8554   22.498   2.6285   16.967   7.0065 5.530998 7.483348 
1 1 1    6   47   10 o   15.690   3.7538   1.8088   1.0808   3.5174   1.4408  -3.3208   4.3254   17.980   4.0966   13.400   6.2915 4.579312 7.507671 
1 1 1    6   47   11 o   19.771   3.8858   2.7279   1.0573  -0.2519   1.4500   10.752   3.9045   9.2376   4.0637   30.305   6.6245 -21.06711 7.771646 
1 1 1    6   47   12 o   18.688   4.0829   3.2907   0.9302   2.1535   1.2626   6.4727   3.5328   14.127   4.1797   23.248   7.0149 -9.120835 8.165740 
1 1 1    6   47   13 o   28.120   3.7264   8.3636   1.0537   7.8090   1.4346   9.8980   3.9690   27.621   2.5970   28.620   6.9857 -0.9984379 7.452769 
1 1 1    6   47   14 o   20.165   4.7782   3.9054   1.1476   2.7218   1.4899   7.8735   4.9951   15.685   4.5087   24.645   8.4258 -8.959999 9.556305 
1 1 1    6   47   15 o   19.042   5.1520   3.1500   1.2290   1.8155   1.5421   8.3866   6.0518   13.360   4.6717   24.723   9.1842 -11.36269 10.30408 
1 1 1    6   47   16 f   20.314   4.9614   4.2027   1.2117   3.3915   1.5329   7.2622   5.7815   17.371   4.4042   23.258   8.8919 -5.886265 9.922864 
1 1 1    6   47   17 o   14.410   3.8100   0.7956   1.1712   2.9952   1.5237  -6.5126   5.0627   16.258   4.5234   12.563   6.1321 3.695051 7.619969 
1 1 1    6   47   18 o   19.571   4.3295   4.2948   1.1366   4.6264   1.4746   3.1795   4.9582   20.582   3.7184   18.560   7.8200 2.021950 8.659054 
1 1 1    6   47   19 o   31.575   4.6211   13.521   1.4098   14.825   1.8831   9.6338   5.6095   37.899   2.4844   25.251   8.9020 12.64805 9.242216 
1 1 1    6   47   20 o   15.285   4.6635   1.5183   1.3956   0.1843   1.9354   4.9674   5.0043   10.924   4.7505   19.646   8.0266 -8.721848 9.327018 
1 1 1    6   47   21 o   11.984   4.0603  -0.8430   1.2470  -0.2089   1.5913  -3.1396   5.7631   9.4730   4.2019   14.494   6.9489 -5.021228 8.120522 
1 1 1    6   47   22 o   13.149   4.2716   0.4486   1.2947   0.6543   1.6835  -0.2365   5.6064   10.904   4.5736   15.394   7.2157 -4.490035 8.543118 
1 1 1    6   47   23 o   17.590   4.5233   3.6617   1.4410   4.2609   2.0429   2.2272   4.8906   18.592   5.2588   16.588   7.3612 2.003107 9.046672 
1 1 1    6   47   24 o   14.602   3.7377   2.4742   0.9893   1.8155   1.8002   3.2778   2.1965   13.077   4.9728   16.126   5.5815 -3.048178 7.475389 
1 1 1    6   47   25 o   12.811   3.5552   1.4625   0.9967   2.3624   1.7357   0.2488   2.3409   14.119   4.9544   11.503   5.1002 2.615798 7.110394 
1 1 1    6   48    0 o   8.5828   3.1520   0.6144   0.7096   0.6144   0.7096  ?   ?    8.5828   3.1520  ?   ?       ?      ? 
1 1 1    6   48    1 o   25.890   1.3586   6.7369   0.7035   6.7369   0.7035  ?   ?    25.890   1.3586  ?   ?       ?      ? 
1 1 1    6   48    2 o   9.9874   4.3503  -0.1444   1.6282  -0.1444   1.6282  ?   ?    9.9874   4.3503  ?   ?       ?      ? 
1 1 1    6   48    3 o   13.508   3.7121   1.2451   0.6931   1.5114   0.8479   0.0522   3.7970   11.940   3.3913   15.076   6.6044 -3.135956 7.424190 
1 1 1    6   48    4 o   12.339   3.7302   0.6557   0.7413   0.5315   0.9431   1.1121   3.4652   9.0737   3.5633   15.604   6.5543 -6.530654 7.460307 
1 1 1    6   48    5 o   15.252   4.1525   1.5645   1.1056   0.2949   1.6251   4.2670   3.4591   10.658   4.4831   19.846   6.9911 -9.188027 8.305021 
1 1 1    6   48    6 o   14.873   4.0593   1.6770   0.8563   1.2442   1.1151   3.1089   3.6895   11.412   3.9743   18.334   7.0793 -6.921539 8.118587 
1 1 1    6   48    7 o   12.995   3.6701   0.9129   0.8522   1.5944   1.1090  -1.3486   3.6803   12.407   3.9643   13.583   6.1776 -1.176190 7.340166 
1 1 1    6   48    8 f   13.258   3.9162   0.9578   0.8951   0.7772   1.1919   1.5022   3.5942   10.371   4.0198   16.146   6.7221 -5.774892 7.832309 
1 1 1    6   48    9 o   24.316   4.2192   5.6976   0.9687   4.7770   1.2288   9.1269   4.5773   21.575   2.8477   27.057   7.9434 -5.481565 8.438467 
1 1 1    6   48   10 o   27.692   4.3753   9.6179   1.1088   10.454   1.4162   6.6017   5.1087   32.071   2.2079   23.314   8.4675 8.756664 8.750586 
1 1 1    6   48   11 o   13.037   4.1001   0.1178   1.2332   0.2826   1.7449  -0.2796   4.2056   10.882   4.6146   15.192   6.7786 -4.310529 8.200253 
1 1 1    6   48   12 o   16.423   4.0568   2.4473   0.9739   3.0321   1.2319   0.2396   4.6510   16.669   3.7812   16.177   7.1786 0.4916172 8.113609 
1 1 1    6   48   13 o   15.657   3.8900   1.9128   1.0850   3.3024   1.4131  -2.6819   4.6725   17.262   4.1402   14.052   6.5869 3.210130 7.779981 
1 1 1    6   48   14 o   15.510   4.6362   1.4469   1.2449   0.3656   1.6650   4.6510   4.9336   10.717   4.5244   20.303   8.0937 -9.586330 9.272401 
1 1 1    6   48   15 o   32.853   3.5956   9.6757   1.2035   6.8137   1.5636   19.240   5.2255   25.562   3.0586   40.145   6.5082 -14.58333 7.191115 
1 1 1    6   48   16 o   13.391   4.0632   0.9178   1.0198   1.1889   1.3210   0.0000   4.4728   11.472   4.2850   15.311   6.9049 -3.839227 8.126456 
1 1 1    6   48   17 o   25.159   4.6182   7.0926   1.2945   6.1931   1.7357   9.7321   5.0934   24.145   3.5944   26.174   8.5083 -2.029890 9.236397 
1 1 1    6   48   18 f   30.700   4.3235   11.063   1.3104   10.571   1.7756   12.451   5.0012   31.837   2.7886   29.563   8.1851 2.273573 8.647078 
1 1 1    6   48   19 o   14.008   4.2072   0.9100   1.3320   1.9661   1.8063  -2.0552   5.0719   13.700   5.0291   14.316   6.7462 -0.6152000 8.414457 
1 1 1    6   48   20 o   11.115   3.7737  -0.8818   1.0875  -0.4270   1.4070  -2.4299   4.7892   8.6064   3.8775   13.624   6.4752 -5.017210 7.547366 
1 1 1    6   48   21 o   22.842   3.9803   7.2388   1.3865   9.3389   1.9661   2.2149   4.7032   29.396   3.3441   16.287   7.2242 13.10918 7.960655 
1 1 1    6   48   22 o   21.482   4.6467   5.7797   1.2780   5.5542   1.6312   6.5956   5.9013   22.558   3.6156   20.405   8.5612 2.153473 9.293392 
1 1 1    6   48   23 o   17.645   4.3646   3.7055   1.2467   4.1810   1.5852   1.9538   5.8399   18.822   4.3029   16.469   7.5950 2.352547 8.729193 
1 1 1    6   48   24 o   14.824   4.4404   2.1923   1.4234   1.9231   2.0859   2.7709   4.4820   13.475   5.2969   16.173   7.1282 -2.697266 8.880766 
1 1 1    6   49    0 o   39.563   2.6051   15.965   2.0613   15.965   2.0613  ?   ?    39.563   2.6051  ?   ?       ?      ? 
1 1 1    6   49    1 o   9.2910   3.7026   0.5069   1.0322   0.5069   1.0322  ?   ?    9.2910   3.7026  ?   ?       ?      ? 
1 1 1    6   49    2 o   12.641   2.7499   1.6957   0.6758   1.6957   0.6758  ?   ?    12.641   2.7499  ?   ?       ?      ? 
1 1 1    6   49    3 o   31.857   3.3150   9.4460   0.7650   8.4971   0.9308   13.824   4.2947   29.036   1.6028   34.679   6.4333 -5.642361 6.629972 
1 1 1    6   49    4 o   10.985   3.6662  -1.3990   1.0531  -1.9661   1.4838  -0.0123   3.6280   7.3516   3.5249   14.619   6.4296 -7.267539 7.332449 
1 1 1    6   49    5 o   22.572   4.0157   5.6172   0.8191   5.7139   1.0138   5.2101   4.2670   23.732   2.1359   21.412   7.7423 2.319622 8.031484 
1 1 1    6   49    6 o   24.711   3.6754   6.6331   0.9193   6.5096   1.2442   6.9827   3.5205   25.264   2.4623   24.157   6.9262 1.107357 7.350889 
1 1 1    6   49    7 o   11.606   3.8049  -1.0705   1.2320  -0.7649   1.8033  -1.7295   3.8891   9.6397   4.3638   13.572   6.2342 -3.932288 7.609709 
1 1 1    6   49    8 o   26.910   4.1300   8.6224   1.0898   9.1238   1.4500   7.1055   4.3868   29.902   2.4246   23.919   7.8962 5.983248 8.260022 
1 1 1    6   49    9 o   17.396   4.4609   2.3501   0.8576   1.3240   1.0568   6.7676   4.5496   11.484   3.8755   23.308   8.0362 -11.82301 8.921896 
1 1 1    6   49   10 o   40.927   3.0140   15.433   1.2255   12.715   1.6036   24.244   5.1978   35.312   2.2706   46.541   5.5841 -11.22975 6.028072 
1 1 1    6   49   11 o   25.476   4.0116   5.6838   0.9670   3.7110   1.2257   13.056   4.5803   18.563   3.4306   32.388   7.2527 -13.82501 8.023165 
1 1 1    6   49   12 o   19.743   4.6706   4.0537   1.1762   3.2072   1.5636   6.6232   4.7462   16.874   4.5351   22.612   8.1665 -5.738310 9.341290 
1 1 1    6   49   13 o   16.278   4.6652   2.1398   1.0824   1.4930   1.3640   4.6264   5.2439   12.301   4.3843   20.255   8.2361 -7.954139 9.330326 
1 1 1    6   49   14 o   17.291   4.7782   2.7543   1.1825   1.8555   1.5329   5.7876   5.1732   13.343   4.6585   21.239   8.3440 -7.896411 9.556314 
1 1 1    6   49   15 o   14.153   4.3044   1.0101   1.2229   1.4008   1.6220  -0.1874   4.9705   12.473   4.7270   15.833   7.1950 -3.359535 8.608799 
1 1 1    6   49   16 o   14.509   4.6214   0.7831   1.2673  -0.1290   1.6466   3.8308   5.5019   9.8329   4.3280   19.185   8.1669 -9.351717 9.242881 
1 1 1    6   49   17 o   9.3469   3.3036  -3.3260   1.1731  -2.2026   1.6067  -6.3652   4.3469   7.4233   3.5853   11.271   5.5499 -3.847277 6.607276 
1 1 1    6   49   18 o   10.113   3.5179  -2.7088   1.2446  -1.5053   1.6865  -6.0979   4.7493   8.2742   3.8965   11.953   5.8584 -3.678457 7.035888 
1 1 1    6   49   19 o   13.056   4.2857   0.0576   1.3585  -0.6267   1.8678   1.8831   4.9828   9.6577   4.3946   16.454   7.3590 -6.796383 8.571332 
1 1 1    6   49   20 o   23.435   5.0839   6.8917   1.4321   5.3883   1.8954   11.538   5.8583   21.393   4.5646   25.476   9.0856 -4.083641 10.16779 
1 1 1    6   49   21 o   19.200   5.0284   4.5189   1.9538   4.5189   1.9538  ?   ?    19.200   5.0284  ?   ?       ?      ? 
1 1 1    6   49   22 o   17.162   5.2982   3.7263   1.9999   3.7263   1.9999  ?   ?    17.162   5.2982  ?   ?       ?      ? 
1 1 1    6   49   23 o   13.694   5.2876   2.0767   2.0582   2.0767   2.0582  ?   ?    13.694   5.2876  ?   ?       ?      ? 
1 1 1    6   50    0 o   27.883   3.8561   8.1623   2.1504   8.1623   2.1504  ?   ?    27.883   3.8561  ?   ?       ?      ? 
1 1 1    6   50    1 o   26.700   1.0988   7.1578   0.5868   7.1578   0.5868  ?   ?    26.700   1.0988  ?   ?       ?      ? 
1 1 1    6   50    2 o   28.462   1.4193   8.1562   0.8079   8.1562   0.8079  ?   ?    28.462   1.4193  ?   ?       ?      ? 
1 1 1    6   50    3 o   12.068   3.7899  -0.1842   1.1447   0.3779   1.6804  -1.3855   3.5912   10.874   4.5658   13.262   6.0504 -2.387541 7.579819 
1 1 1    6   50    4 f   10.825   3.3836  -2.5591   1.2136   1.0752   1.7388 -10.9578   4.0182   12.223   4.8261   9.4274   4.7438 2.795342 6.767130 
1 1 1    6   50    5 o   15.001   4.0040   1.7383   0.7436   1.1643   0.9339   3.9813   3.6495   10.813   3.6433   19.188   7.1313 -8.374979 8.008033 
1 1 1    6   50    6 o   26.166   4.3265   7.3989   0.9690   7.0472   1.2073   8.8289   4.9091   26.292   2.2959   26.039   8.3428 0.2532997 8.652972 
1 1 1    6   50    7 o   19.183   3.9729   3.9620   0.9219   4.4452   1.1581   2.0767   4.5189   20.776   2.7872   17.589   7.4410 3.186680 7.945840 
1 1 1    6   50    8 o   12.085   3.8875  -0.2561   1.1225  -0.3410   1.5759  -0.0461   3.9014   9.4335   4.1833   14.738   6.5536 -5.304053 7.774968 
1 1 1    6   50    9 o   23.472   4.0171   7.2833   1.1252   8.9641   1.4377   1.2319   5.1763   29.573   2.4307   17.370   7.6577 12.20308 8.034202 
1 1 1    6   50   10 o   12.026   3.7873   0.1147   0.9877   0.6881   1.2995  -1.7019   4.1165   10.352   4.1438   13.701   6.3406 -3.349298 7.574565 
1 1 1    6   50   11 o   13.094   4.3199  -0.4911   1.3921  -0.2427   1.8647  -1.2227   5.4927   10.337   4.5714   15.852   7.3314 -5.515245 8.639887 
1 1 1    6   50   12 o   15.558   4.0767   1.8507   1.1923   3.1826   1.5698  -2.3562   4.9582   16.721   4.5666   14.395   6.7546 2.325559 8.153392 
1 1 1    6   50   13 o   17.739   4.6022   3.1107   1.1936   3.2471   1.5176   2.6081   5.5910   16.937   4.4297   18.540   8.0685 -1.602509 9.204491 
1 1 1    6   50   14 o   25.558   4.6512   7.3628   1.2728   6.4604   1.6773   10.202   5.2777   24.705   3.3947   26.412   8.6609 -1.706390 9.302428 
1 1 1    6   50   15 o   18.442   4.9126   2.5607   1.3775  -0.3502   1.8524   11.004   5.3729   10.050   4.4910   26.833   8.7387 -16.78379 9.825180 
1 1 1    6   50   16 o   13.619   4.1002   0.6302   1.2959   1.9261   1.7510  -3.0597   4.9859   13.560   4.9541   13.678   6.5347 -0.1175642 8.200364 
1 1 1    6   50   17 o   20.865   4.3461   3.1776   1.2493  -0.8387   1.6712   15.071   4.9490   8.9093   4.0900   32.821   7.6697 -23.91180 8.692123 
1 1 1    6   50   18 o   11.657   4.8846   0.8387   1.9169   0.8387   1.9169  ?   ?    11.657   4.8846  ?   ?       ?      ? 
1 1 1    6   50   19 o   8.8162   4.2470  -2.5897   2.2180  -2.5897   2.2180  ?   ?    8.8162   4.2470  ?   ?       ?      ? 
1 1 1    6   50   20 o   13.806   4.4716   0.8774   1.4281   0.1966   1.9415   2.7709   5.4006   10.732   4.7118   16.880   7.6014 -6.148355 8.943261 
1 1 1    6   50   21 o   20.064   5.1962   5.0565   2.1012   5.0565   2.1012  ?   ?    20.064   5.1962  ?   ?       ?      ? 
1 1 1    6   50   22 o   14.200   5.2624   2.3900   1.9845   2.3900   1.9845  ?   ?    14.200   5.2624  ?   ?       ?      ? 
1 1 1    6   51    0 f   21.832   4.4600   5.2808   1.8801   5.2808   1.8801  ?   ?    21.832   4.4600  ?   ?       ?      ? 
1 1 1    6   51    1 o   12.218   4.9731   0.8940   1.9139   0.8940   1.9139  ?   ?    12.218   4.9731  ?   ?       ?      ? 
1 1 1    6   51    2 o   8.3042   3.0032   0.6052   0.6420   0.6052   0.6420  ?   ?    8.3042   3.0032  ?   ?       ?      ? 
1 1 1    6   51    3 o   18.401   2.0702   3.4437   0.7619   3.4437   0.7619  ?   ?    18.401   2.0702  ?   ?       ?      ? 
1 1 1    6   51    4 o   9.8973   3.2957  -0.8547   0.7586   0.2181   0.9277  -5.6648   4.1595   8.2054   3.4157   11.589   5.6374 -3.383688 6.591436 
1 1 1    6   51    5 o   25.211   4.0153   5.9659   0.9070   4.7309   1.1397   10.780   4.4421   21.436   2.6585   28.986   7.5778 -7.550726 8.030561 
1 1 1    6   51    6 o   13.243   4.3570  -0.5387   1.2771  -1.4408   1.7080   2.1350   5.0627   8.5285   3.9950   17.958   7.7443 -9.429810 8.714025 
1 1 1    6   51    7 o   9.8182   3.2021  -1.6145   0.9146   0.3871   1.1766  -8.6016   4.1073   9.3831   3.8724   10.253   5.1007 -0.8702803 6.404161 
1 1 1    6   51    8 o   12.734   3.3745   0.1346   0.9728   2.3900   1.2718  -7.2038   4.1380   14.665   4.1497   10.803   5.3224 3.862252 6.748914 
1 1 1    6   51    9 o   12.792   3.8345   0.6274   0.9775   1.3947   1.2626  -2.0029   4.3284   11.878   4.2197   13.706   6.4038 -1.828811 7.669066 
1 1 1    6   51   10 o   35.107   3.8505   13.510   1.2189   12.853   1.6159   15.526   4.9613   35.413   2.2815   34.800   7.3553 0.6123810 7.701010 
1 1 1    6   51   11 o   20.953   4.4674   4.7686   1.0730   4.2609   1.3855   6.5126   4.7585   19.766   3.6412   22.141   8.1592 -2.374947 8.934842 
1 1 1    6   51   12 o   13.293   4.4294  -0.1656   1.2047  -0.8110   1.5360   2.1811   5.5849   8.6166   3.9411   17.969   7.9338 -9.352819 8.858730 
1 1 1    6   51   13 o   14.128   4.0879   1.1527   1.1766   2.1750   1.5421  -2.1381   4.9643   14.008   4.6817   14.248   6.7027 -0.2403965 8.175839 
1 1 1    6   51   14 o   14.657   3.9098   0.7730   1.3262   3.4161   1.7787  -6.9734   5.2132   17.005   4.9387   12.308   6.0628 4.697110 7.819695 
1 1 1    6   51   15 o   20.676   4.2915   5.2723   1.3077   6.0979   1.7326   2.7310   5.3330   23.736   3.6498   17.616   7.7683 6.120264 8.583005 
1 1 1    6   51   16 o   20.768   4.4656   5.5951   1.3524   6.0303   1.8217   4.3407   5.2500   23.022   4.1038   18.514   7.9325 4.508512 8.931179 
1 1 1    6   51   17 f   21.553   4.6301   5.4927   1.9384   5.4927   1.9384  ?   ?    21.553   4.6301  ?   ?       ?      ? 
1 1 1    6   51   18 o   12.970   5.1422   1.5729   1.9814   1.5729   1.9814  ?   ?    12.970   5.1422  ?   ?       ?      ? 
1 1 1    6   51   19 f   10.585   4.4622   0.5960   1.6159   0.5960   1.6159  ?   ?    10.585   4.4622  ?   ?       ?      ? 
1 1 1    6   51   20 o   12.829   5.1569   1.5575   2.0244   1.5575   2.0244  ?   ?    12.829   5.1569  ?   ?       ?      ? 
1 1 1    6   51   21 o   20.804   5.3696   5.6218   2.2487   5.6218   2.2487  ?   ?    20.804   5.3696  ?   ?       ?      ? 
1 1 1    6   52    0 o   9.3994   4.2202  -0.5161   1.6527  -0.5161   1.6527  ?   ?    9.3994   4.2202  ?   ?       ?      ? 
1 1 1    6   52    1 o   23.207   4.6382   6.0518   2.0767   6.0518   2.0767  ?   ?    23.207   4.6382  ?   ?       ?      ? 
1 1 1    6   52    2 o   12.950   2.5703   1.7818   0.6420   1.7818   0.6420  ?   ?    12.950   2.5703  ?   ?       ?      ? 
1 1 1    6   52    3 o   9.1705   3.2460   0.7864   0.7465   0.7864   0.7465  ?   ?    9.1705   3.2460  ?   ?       ?      ? 
1 1 1    6   52    4 o   15.376   2.7681   2.5160   0.8202   2.5160   0.8202  ?   ?    15.376   2.7681  ?   ?       ?      ? 
1 1 1    6   52    5 o   14.159   4.1068   1.4299   0.8083   1.4008   0.9800   1.5667   4.6141   11.533   3.7308   16.785   7.3174 -5.252402 8.213551 
1 1 1    6   52    6 o   15.386   4.4176   1.8094   0.8951   1.7695   1.0660   2.0183   5.5849   12.744   3.8549   18.027   7.9498 -5.282999 8.835180 
1 1 1    6   52    7 o   15.171   4.1901   1.9827   0.9793   1.9507   1.2657   2.0920   4.3284   13.377   4.2312   16.966   7.2337 -3.588998 8.380299 
1 1 1    6   52    8 o   14.469   4.1315   1.3099   0.9933   2.0429   1.2134  -1.9968   5.4743   13.628   4.1111   15.309   7.1678 -1.681055 8.263036 
1 1 1    6   52    9 o   24.594   4.3386   6.3820   1.0303   5.4866   1.3148   9.6246   4.7616   22.961   2.8631   26.226   8.1913 -3.264608 8.677244 
1 1 1    6   52   10 o   13.677   4.6134  -1.5511   1.3909  -3.5359   1.8186   4.9029   5.9136   7.1867   3.5394   20.167   8.5208 -12.98046 9.226704 
1 1 1    6   52   11 o   11.641   3.6994  -0.6297   1.1537   0.8970   1.5544  -5.0258   4.4759   11.220   4.5153   12.062   5.8613 -0.8415623 7.398804 
1 1 1    6   52   12 o   21.671   4.2578   5.7947   1.1593   6.1379   1.5206   4.6940   4.8783   24.069   3.1590   19.274   7.9080 4.794924 8.515628 
1 1 1    6   52   13 o   22.620   5.0982   6.0857   1.3105   5.1825   1.6343   9.7413   6.6140   21.497   3.9488   23.743   9.4006 -2.246315 10.19632 
1 1 1    6   52   14 o   18.281   4.4337   3.9107   1.6067   3.9107   1.6067  ?   ?    18.281   4.4337  ?   ?       ?      ? 
1 1 1    6   52   15 o   9.0930   4.2105  -0.9861   1.8186  -0.9861   1.8186  ?   ?    9.0930   4.2105  ?   ?       ?      ? 
1 1 1    6   52   16 o   14.474   5.1636   2.3839   1.8924   2.3839   1.8924  ?   ?    14.474   5.1636  ?   ?       ?      ? 
1 1 1    6   52   17 o   9.3444   4.2308  -0.4270   1.6957  -0.4270   1.6957  ?   ?    9.3444   4.2308  ?   ?       ?      ? 
1 1 1    6   52   18 o   20.611   5.1810   5.3207   2.1350   5.3207   2.1350  ?   ?    20.611   5.1810  ?   ?       ?      ? 
1 1 1    6   52   19 o   11.069   4.8003   0.4792   1.9661   0.4792   1.9661  ?   ?    11.069   4.8003  ?   ?       ?      ? 
1 1 1    6   53    0 o   20.017   5.1684   4.6756   2.0828   4.6756   2.0828  ?   ?    20.017   5.1684  ?   ?       ?      ? 
1 1 1    6   53    1 o   14.372   5.2385   2.1135   1.9569   2.1135   1.9569  ?   ?    14.372   5.2385  ?   ?       ?      ? 
1 1 1    6   53    2 o   6.8597   3.3662  -2.9030   1.5759  -2.9030   1.5759  ?   ?    6.8597   3.3662  ?   ?       ?      ? 
1 1 1    6   53    3 o   7.2668   3.0806   0.0799   0.7772   0.0799   0.7772  ?   ?    7.2668   3.0806  ?   ?       ?      ? 
1 1 1    6   53    4 o   14.604   3.3507   2.3286   0.9585   2.3286   0.9585  ?   ?    14.604   3.3507  ?   ?       ?      ? 
1 1 1    6   53    5 o   14.883   4.1035   1.8718   0.8676   1.7818   1.0875   2.2272   4.2916   12.779   3.8993   16.987   7.2216 -4.207721 8.207042 
1 1 1    6   53    6 o   15.978   4.6285   2.0150   0.9166   1.4193   1.0998   4.9951   5.5019   11.687   3.9536   20.269   8.3702 -8.581937 9.256952 
1 1 1    6   53    7 o   16.372   4.6913   1.8307   1.4630  -0.4823   2.1350   6.8659   4.6479   10.626   4.7825   22.119   8.0723 -11.49265 9.382682 
1 1 1    6   53    8 o   24.134   4.2355   7.2474   1.0463   7.4650   1.3425   6.4788   4.7432   26.846   2.5003   21.422   8.0935 5.424448 8.470901 
1 1 1    6   53    9 o   10.461   3.5803  -1.8046   1.1805  -1.4746   1.6527  -2.6296   4.1318   8.2101   3.8637   12.711   6.0287 -4.501294 7.160541 
1 1 1    6   53   10 o   9.2670   3.2177  -3.0670   1.1582  -1.6220   1.6312  -6.6048   3.9936   7.9958   3.7902   10.538   5.2008 -2.542279 6.435349 
1 1 1    6   53   11 o   19.814   5.3624   3.8490   1.1471   2.2118   1.3732   12.156   6.9673   13.948   4.4067   25.679   9.7777 -11.73109 10.72487 
1 1 1    6   53   12 o   10.131   3.3477  -1.3217   1.1526  -0.7987   1.9169  -2.1105   2.8907   9.5845   4.3917   10.677   5.0538 -1.092584 6.695406 
1 1 1    6   53   13 o   12.879   3.6254   0.8890   1.1347   2.6266   1.8678  -1.8002   2.8907   14.913   5.1483   10.846   5.1059 4.066484 7.250880 
1 1 1    6   53   14 o   11.468   3.6926  -1.0448   1.1993   0.8878   1.5667  -7.3544   5.1149   11.102   4.5060   11.834   5.8512 -0.7321787 7.385126 
1 1 1    6   53   15 o   13.529   4.8659   2.0521   1.6835   2.0521   1.6835  ?   ?    13.529   4.8659  ?   ?       ?      ? 
1 1 1    6   53   16 o   12.435   5.3570   0.8847   2.4177   0.8847   2.4177  ?   ?    12.435   5.3570  ?   ?       ?      ? 
1 1 1    6   53   17 o   7.4885   3.6886  -3.5789   1.9845  -3.5789   1.9845  ?   ?    7.4885   3.6886  ?   ?       ?      ? 
1 1 1    6   53   18 o   7.5852   3.6376  -1.7326   1.5821  -1.7326   1.5821  ?   ?    7.5852   3.6376  ?   ?       ?      ? 
1 1 1    6   54    0 o   17.140   5.5291   3.4867   2.1535   3.4867   2.1535  ?   ?    17.140   5.5291  ?   ?       ?      ? 
1 1 1    6   54    1 o   23.963   3.1794   6.0641   1.5237   6.0641   1.5237  ?   ?    23.963   3.1794  ?   ?       ?      ? 
1 1 1    6   54    2 o   16.097   6.0335   2.8692   2.6235   2.8692   2.6235  ?   ?    16.097   6.0335  ?   ?       ?      ? 
1 1 1    6   54    3 o   7.7562   3.5437  -0.6636   1.2380  -0.6636   1.2380  ?   ?    7.7562   3.5437  ?   ?       ?      ? 
1 1 1    6   54    4 o   7.9250   3.5800  -0.4577   1.2073  -0.4577   1.2073  ?   ?    7.9250   3.5800  ?   ?       ?      ? 
1 1 1    6   54    5 o   10.858   3.6612   1.2257   0.9431   1.2257   0.9431  ?   ?    10.858   3.6612  ?   ?       ?      ? 
1 1 1    6   54    6 o   13.368   4.2347   0.4795   1.3525  -0.1229   1.9722   1.7940   4.3039   10.597   4.6920   16.139   7.0509 -5.541554 8.469369 
1 1 1    6   54    7 o   14.447   3.7895   1.5018   1.0325   2.7986   1.3210  -3.1396   4.7278   15.638   4.1527   13.255   6.3400 2.383194 7.579010 
1 1 1    6   54    8 o   16.637   3.8306   2.9412   1.0637   3.9997   1.4039  -0.3686   4.3899   18.863   3.8546   14.410   6.6210 4.452521 7.661281 
1 1 1    6   54    9 o   20.584   4.1159   5.2798   1.2814   6.6970   1.6128  -0.1997   6.2362   25.025   3.2224   16.143   7.5748 8.881718 8.231733 
1 1 1    6   54   10 o   9.1823   3.9974   0.0676   1.3732   0.0676   1.3732  ?   ?    9.1823   3.9974  ?   ?       ?      ? 
1 1 1    6   54   11 o   9.3763   4.2754  -0.6636   1.7879  -0.6636   1.7879  ?   ?    9.3763   4.2754  ?   ?       ?      ? 
1 1 1    6   54   12 o   15.503   5.3701   2.8600   2.0337   2.8600   2.0337  ?   ?    15.503   5.3701  ?   ?       ?      ? 
1 1 1    6   54   13 o   12.184   3.9334  -0.2455   1.4467  -0.7895   2.4883   0.5100   3.4560   10.818   4.9764   13.551   6.0928 -2.733936 7.866755 
1 1 1    6   54   14 o   15.065   5.4808   2.7371   2.1412   2.7371   2.1412  ?   ?    15.065   5.4808  ?   ?       ?      ? 
1 1 1    6   54   15 o   13.342   5.2059   1.8678   2.0060   1.8678   2.0060  ?   ?    13.342   5.2059  ?   ?       ?      ? 
1 1 1    6   54   16 o   7.5358   3.7036  -3.1580   1.9200  -3.1580   1.9200  ?   ?    7.5358   3.7036  ?   ?       ?      ? 
1 1 1    6   55    0 o   20.087   5.1279   4.8476   2.0675   4.8476   2.0675  ?   ?    20.087   5.1279  ?   ?       ?      ? 
1 1 1    6   55    1 o   12.836   5.1810   1.3394   2.0552   1.3394   2.0552  ?   ?    12.836   5.1810  ?   ?       ?      ? 
1 1 1    6   55    2 o   11.457   4.9258   0.4485   2.0367   0.4485   2.0367  ?   ?    11.457   4.9258  ?   ?       ?      ? 
1 1 1    6   55    3 o   13.711   5.1139   1.9630   1.8801   1.9630   1.8801  ?   ?    13.711   5.1139  ?   ?       ?      ? 
1 1 1    6   55    4 o   9.3343   3.8352   0.4731   1.1489   0.4731   1.1489  ?   ?    9.3343   3.8352  ?   ?       ?      ? 
1 1 1    6   55    5 o   12.219   3.5727   1.6620   0.9277   1.6620   0.9277  ?   ?    12.219   3.5727  ?   ?       ?      ? 
1 1 1    6   55    6 o   16.975   3.7810   3.2717   1.2503   3.2717   1.2503  ?   ?    16.975   3.7810  ?   ?       ?      ? 
1 1 1    6   55    7 o   14.583   4.0973   2.4637   1.2442   2.4637   1.2442  ?   ?    14.583   4.0973  ?   ?       ?      ? 
1 1 1    6   55    8 f   19.746   3.8762   4.8373   1.0122   5.2746   1.3548   3.5451   4.0028   22.256   3.0436   17.237   7.1300 5.018145 7.752486 
1 1 1    6   55    9 o   16.857   4.2603   3.1230   1.0512   3.1427   1.3486   3.0536   4.7677   16.503   4.0992   17.211   7.4699 -0.7079525 8.520694 
1 1 1    6   55   10 o   11.449   5.0296   0.2765   2.2149   0.2765   2.2149  ?   ?    11.449   5.0296  ?   ?       ?      ? 
1 1 1    6   55   11 o   13.157   4.9262   1.8708   1.7480   1.8708   1.7480  ?   ?    13.157   4.9262  ?   ?       ?      ? 
1 1 1    6   55   12 o   10.955   5.0463  -0.7557   2.5682  -0.7557   2.5682  ?   ?    10.955   5.0463  ?   ?       ?      ? 
1 1 1    6   55   13 o   14.419   5.1009   2.4760   1.8432   2.4760   1.8432  ?   ?    14.419   5.1009  ?   ?       ?      ? 
1 1 1    6   55   14 o   9.3462   3.0100  -0.4535   0.8004   0.5745   2.0920  -1.0906   1.2964   11.397   4.9474   7.2951   3.4298 4.102275 6.019989 
1 1 1    6   56    0 o   9.1764   4.2411  -0.9462   1.8340  -0.9462   1.8340  ?   ?    9.1764   4.2411  ?   ?       ?      ? 
1 1 1    6   56    1 o   13.052   5.3571   1.4193   2.2395   1.4193   2.2395  ?   ?    13.052   5.3571  ?   ?       ?      ? 
1 1 1    6   56    2 o   12.601   5.2031   1.2196   2.1258   1.2196   2.1258  ?   ?    12.601   5.2031  ?   ?       ?      ? 
1 1 1    6   56    3 o   18.357   5.6128   4.2578   2.2518   4.2578   2.2518  ?   ?    18.357   5.6128  ?   ?       ?      ? 
1 1 1    6   56    4 o   12.862   2.9099   1.8125   0.7311   1.8125   0.7311  ?   ?    12.862   2.9099  ?   ?       ?      ? 
1 1 1    6   56    5 o   19.935   2.9202   4.2056   1.1643   4.2056   1.1643  ?   ?    19.935   2.9202  ?   ?       ?      ? 
1 1 1    6   56    6 o   10.677   3.8839   1.1244   1.0752   1.1244   1.0752  ?   ?    10.677   3.8839  ?   ?       ?      ? 
1 1 1    6   56    7 o   13.317   4.5809   2.0122   1.4776   2.0122   1.4776  ?   ?    13.317   4.5809  ?   ?       ?      ? 
1 1 1    6   56    8 o   9.0801   4.2683  -1.4531   2.0060  -1.4531   2.0060  ?   ?    9.0801   4.2683  ?   ?       ?      ? 
1 1 1    6   56    9 o   9.0116   4.3246  -2.2825   2.2456  -2.2825   2.2456  ?   ?    9.0116   4.3246  ?   ?       ?      ? 
1 1 1    6   56   10 o   13.038   5.8212   0.5530   3.1058   0.5530   3.1058  ?   ?    13.038   5.8212  ?   ?       ?      ? 
1 1 1    6   56   11 o   15.186   4.9887   2.8324   1.7510   2.8324   1.7510  ?   ?    15.186   4.9887  ?   ?       ?      ? 
1 1 1    6   56   12 o   12.518   5.0144   1.5268   1.9046   1.5268   1.9046  ?   ?    12.518   5.0144  ?   ?       ?      ? 
1 1 1    6   57    0 o   12.519   5.6075   0.2396   2.9030   0.2396   2.9030  ?   ?    12.519   5.6075  ?   ?       ?      ? 
1 1 1    6   57    1 o   7.4649   3.6492  -2.8692   1.8125  -2.8692   1.8125  ?   ?    7.4649   3.6492  ?   ?       ?      ? 
1 1 1    6   57    2 f   8.8350   4.1024  -0.9861   1.7418  -0.9861   1.7418  ?   ?    8.8350   4.1024  ?   ?       ?      ? 
1 1 1    6   57    3 o   12.553   5.4026   0.9247   2.4545   0.9247   2.4545  ?   ?    12.553   5.4026  ?   ?       ?      ? 
1 1 1    6   57    4 o   14.804   5.7306   2.5252   2.4207   2.5252   2.4207  ?   ?    14.804   5.7306  ?   ?       ?      ? 
1 1 1    6   57    5 o   9.1197   4.2099  -0.8540   1.8002  -0.8540   1.8002  ?   ?    9.1197   4.2099  ?   ?       ?      ? 
1 1 1    6   57    6 o   9.1702   4.0784  -0.1597   1.5114  -0.1597   1.5114  ?   ?    9.1702   4.0784  ?   ?       ?      ? 
1 1 1    6   57    7 o   14.669   4.2087   2.5405   1.2995   2.5405   1.2995  ?   ?    14.669   4.2087  ?   ?       ?      ? 
1 1 1    6   57    8 o   9.1266   4.2819  -1.3087   1.9907  -1.3087   1.9907  ?   ?    9.1266   4.2819  ?   ?       ?      ? 
1 1 1    6   57    9 o   11.239   4.5655   1.0383   1.6097   1.0383   1.6097  ?   ?    11.239   4.5655  ?   ?       ?      ? 
1 1 1    6   58    0 o   16.828   5.4967   3.6372   2.1258   3.6372   2.1258  ?   ?    16.828   5.4967  ?   ?       ?      ? 
1 1 1    6   58    1 o   9.8495   4.4710  -0.4116   1.9077  -0.4116   1.9077  ?   ?    9.8495   4.4710  ?   ?       ?      ? 
1 1 1    6   58    2 o   11.187   4.9553   0.2028   2.2026   0.2028   2.2026  ?   ?    11.187   4.9553  ?   ?       ?      ? 
1 1 1    6   58    3 o   15.981   5.8859   3.2778   2.4760   3.2778   2.4760  ?   ?    15.981   5.8859  ?   ?       ?      ? 
1 1 1    6   58    4 o   12.935   5.5044   1.2902   2.4975   1.2902   2.4975  ?   ?    12.935   5.5044  ?   ?       ?      ? 
1 1 1    6   58    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   58    6 o   11.700   5.5961  -2.0029   3.6833  -2.0029   3.6833  ?   ?    11.700   5.5961  ?   ?       ?      ? 
1 1 1    7    0    0 o   33.603   1.2056   11.336   0.8079   11.336   0.8079   11.336   0.8079   33.603   1.2056   33.603   1.2056 0.000000 0.000000 
1 1 1    7    0    1 o   93.864   1.7654   88.206   3.3116   88.206   3.3116   88.206   3.3116   93.864   1.7654   93.864   1.7654 0.000000 0.000000 
1 1 1    7    0    2 o  144.197   2.1827  208.097   6.2915  208.097   6.2915  208.097   6.2915  144.197   2.1827  144.197   2.1827 0.000000 0.000000 
1 1 1    7    0    3 o  183.312   2.5685  336.289   9.4126  336.289   9.4126  336.289   9.4126  183.312   2.5685  183.312   2.5685 0.000000 0.000000 
1 1 1    7    0    4 o   43.146   1.1982   18.659   1.0322   18.659   1.0322   18.659   1.0322   43.146   1.1982   43.146   1.1982 0.000000 0.000000 
1 1 1    7    0    5 o  440.648   5.4655  1943.81   48.150  1943.81   48.150  1943.81   48.150  440.648   5.4655  440.648   5.4655 0.000000 0.000000 
1 1 1    7    0    6 o  305.219   3.9489  932.315   24.097  932.315   24.097  932.315   24.097  305.219   3.9489  305.219   3.9489 0.000000 0.000000 
1 1 1    7    0    7 o   53.900   1.4156   29.113   1.5237   29.113   1.5237   29.113   1.5237   53.900   1.4156   53.900   1.4156 0.000000 0.000000 
1 1 1    7    0    8 o   72.204   1.3817   52.193   1.9937   52.193   1.9937   52.193   1.9937   72.204   1.3817   72.204   1.3817 0.000000 0.000000 
1 1 1    7    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   13 o  277.832   3.6303  772.466   20.165  772.466   20.165  772.466   20.165  277.832   3.6303  277.832   3.6303 0.000000 0.000000 
1 1 1    7    0   14 o  259.615   3.4169  674.519   17.735  674.519   17.735  674.519   17.735  259.615   3.4169  259.615   3.4169 0.000000 0.000000 
1 1 1    7    0   15 o  417.043   5.0320  1741.22   41.957  1741.22   41.957  1741.22   41.957  417.043   5.0320  417.043   5.0320 0.000000 0.000000 
1 1 1    7    0   16 o   6.7228   3.9432   0.5437   0.8755   0.5437   0.8755   0.5437   0.8755   6.7228   3.9432   6.7228   3.9432 0.000000 0.000000 
1 1 1    7    0   17 o  145.303   2.6458  211.406   7.6831  211.406   7.6831  211.406   7.6831  145.303   2.6458  145.303   2.6458 0.000000 0.000000 
1 1 1    7    0   18 o  129.579   2.2454  168.106   5.8153  168.106   5.8153  168.106   5.8153  129.579   2.2454  129.579   2.2454 0.000000 0.000000 
1 1 1    7    0   19 o  232.499   3.3113  541.261   15.391  541.261   15.391  541.261   15.391  232.499   3.3113  232.499   3.3113 0.000000 0.000000 
1 1 1    7    0   20 o  109.768   1.9366  120.634   4.2486  120.634   4.2486  120.634   4.2486  109.768   1.9366  109.768   1.9366 0.000000 0.000000 
1 1 1    7    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   22 o   32.013   4.3495   10.519   2.7433   10.519   2.7433   10.519   2.7433   32.013   4.3495   32.013   4.3495 0.000000 0.000000 
1 1 1    7    0   23 o  229.657   3.1937  528.233   14.663  528.233   14.663  528.233   14.663  229.657   3.1937  229.657   3.1937 0.000000 0.000000 
1 1 1    7    0   24 o   51.528   1.7873   26.656   1.8371   26.656   1.8371   26.656   1.8371   51.528   1.7873   51.528   1.7873 0.000000 0.000000 
1 1 1    7    0   25 o  247.633   3.4465  614.575   17.062  614.575   17.062  614.575   17.062  247.633   3.4465  247.633   3.4465 0.000000 0.000000 
1 1 1    7    0   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   27 o  198.231   2.9428  394.079   11.661  394.079   11.661  394.079   11.661  198.231   2.9428  198.231   2.9428 0.000000 0.000000 
1 1 1    7    0   28 o   69.066   1.9024   47.868   2.6235   47.868   2.6235   47.868   2.6235   69.066   1.9024   69.066   1.9024 0.000000 0.000000 
1 1 1    7    0   29 o   7.2836   4.6735   0.1690   1.4899   0.1690   1.4899   0.1690   1.4899   7.2836   4.6735   7.2836   4.6735 0.000000 0.000000 
1 1 1    7    0   30 o   36.864   2.4897   13.815   1.8186   13.815   1.8186   13.815   1.8186   36.864   2.4897   36.864   2.4897 0.000000 0.000000 
1 1 1    7    0   31 o   73.389   1.8255   54.061   2.6757   54.061   2.6757   54.061   2.6757   73.389   1.8255   73.389   1.8255 0.000000 0.000000 
1 1 1    7    0   32 o   48.142   2.2244   23.402   2.1320   23.402   2.1320   23.402   2.1320   48.142   2.2244   48.142   2.2244 0.000000 0.000000 
1 1 1    7    0   33 o   16.916   5.8672   3.8001   1.7879   3.8001   1.7879   3.8001   1.7879   16.916   5.8672   16.916   5.8672 0.000000 0.000000 
1 1 1    7    0   34 o   35.033   2.1834   12.475   1.5176   12.475   1.5176   12.475   1.5176   35.033   2.1834   35.033   2.1834 0.000000 0.000000 
1 1 1    7    0   35 o   12.175   6.1968   2.3009   1.8739   2.3009   1.8739   2.3009   1.8739   12.175   6.1968   12.175   6.1968 0.000000 0.000000 
1 1 1    7    0   36 o   42.112   2.0012   17.959   1.6773   17.959   1.6773   17.959   1.6773   42.112   2.0012   42.112   2.0012 0.000000 0.000000 
1 1 1    7    0   37 o  103.455   2.3560  108.239   4.8691  108.239   4.8691  108.239   4.8691  103.455   2.3560  103.455   2.3560 0.000000 0.000000 
1 1 1    7    0   38 o   65.697   2.0525   43.675   2.6911   43.675   2.6911   43.675   2.6911   65.697   2.0525   65.697   2.0525 0.000000 0.000000 
1 1 1    7    0   39 f   27.197   3.1439   7.8551   1.6712   7.8551   1.6712   7.8551   1.6712   27.197   3.1439   27.197   3.1439 0.000000 0.000000 
1 1 1    7    0   40 o   49.169   2.3608   24.733   2.3101   24.733   2.3101   24.733   2.3101   49.169   2.3608   49.169   2.3608 0.000000 0.000000 
1 1 1    7    0   41 o   12.474   6.3630   2.6388   1.9784   2.6388   1.9784   2.6388   1.9784   12.474   6.3630   12.474   6.3630 0.000000 0.000000 
1 1 1    7    0   42 o   11.064   5.5932   2.0306   1.5206   2.0306   1.5206   2.0306   1.5206   11.064   5.5932   11.064   5.5932 0.000000 0.000000 
1 1 1    7    0   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    0 o  110.358   1.2298  121.342   1.9126  133.088   4.0919  111.034   3.5912  115.353   1.7736  105.364   1.7042 9.989349 2.459677 
1 1 1    7    1    1 o   61.263   0.9170   36.815   0.7803   28.570   1.3701   47.723   1.8125   53.448   1.2817   69.079   1.3119 -15.63078 1.834088 
1 1 1    7    1    2 o  398.320   4.3041  1543.37   22.342  1794.39   60.887  1397.87   35.291  422.991   7.1972  373.649   4.7225 49.34225 8.608224 
1 1 1    7    1    3 f  150.461   1.6323  224.729   3.4474  200.829   6.3007  253.606   7.6124  141.696   2.2233  159.226   2.3904 -17.53050 3.264550 
1 1 1    7    1    4 o  529.236   8.9292  2811.42   94.513  2811.42   94.513  ?   ?   529.236   8.9292  ?   ?       ?      ? 
1 1 1    7    1    5 o  161.116   1.6045  254.178   3.5697  306.447   8.5494  216.708   6.1286  175.035   2.4422  147.197   2.0818 27.83789 3.209069 
1 1 1    7    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    7 o  108.430   1.3616  117.208   2.0796  110.334   3.8984  125.067   4.4575  105.034   1.8558  111.826   1.9930 -6.792221 2.723234 
1 1 1    7    1    8 o  410.971   3.6475  1686.10   21.145  1796.96   44.741  1586.75   40.096  423.742   5.2792  398.200   5.0346 25.54187 7.295044 
1 1 1    7    1    9 o  225.676   2.1842  509.590   6.9647  502.127   14.202  516.771   13.667  224.052   3.1693  227.299   3.0065 -3.246704 4.368451 
1 1 1    7    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   14 o  440.403   3.9188  1939.81   24.345  1996.46   51.216  1888.49   46.399  446.503   5.7353  434.303   5.3418 12.20001 7.837636 
1 1 1    7    1   15 o   33.340   1.2817   11.123   0.5983   11.047   1.2995   11.188   1.1090   33.233   1.9550   33.446   1.6579 -0.2128754 2.563345 
1 1 1    7    1   16 o  194.770   1.9730  378.311   5.4180  340.906   10.248  420.268   11.495  184.589   2.7759  204.950   2.8044 -20.36165 3.945982 
1 1 1    7    1   17 o  328.292   4.4139  1079.63   28.981  1079.63   28.981  ?   ?   328.292   4.4139  ?   ?       ?      ? 
1 1 1    7    1   18 f   23.694   1.8569   5.6175   0.5623   9.4003   1.3425   2.8907   0.9677   30.652   2.1899   16.737   2.9996 13.91513 3.713876 
1 1 1    7    1   19 o  256.735   2.4010  656.999   8.6777  600.539   16.162  722.463   18.739  244.890   3.2998  268.580   3.4886 -23.68979 4.801953 
1 1 1    7    1   20 o  138.048   1.5579  188.409   3.0087  227.110   6.7738  157.483   5.4129  150.647   2.2482  125.450   2.1574 25.19662 3.115891 
1 1 1    7    1   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   22 o   64.750   1.7653   41.530   1.5792   38.597   2.7525   45.478   3.7048   62.103   2.2161   67.398   2.7485 -5.295364 3.530608 
1 1 1    7    1   23 o  200.864   2.0421  397.245   5.6479  354.628   9.6891  456.806   13.541  188.199   2.5742  213.529   3.1708 -25.33020 4.084184 
1 1 1    7    1   24 o   86.793   1.2255   75.217   1.5013   69.243   2.8692   81.773   3.1488   83.186   1.7246   90.399   1.7416 -7.213554 2.451007 
1 1 1    7    1   25 o   80.035   1.3031   62.476   1.4285   53.158   2.4054   76.103   3.5174   72.882   1.6502   87.188   2.0172 -14.30591 2.606148 
1 1 1    7    1   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   27 o   93.312   1.1959   87.219   1.5775   84.167   3.1488   90.283   3.1611   91.674   1.7174   94.951   1.6646 -3.276833 2.391720 
1 1 1    7    1   28 o   51.358   1.2229   26.459   0.8798   26.794   1.6374   26.069   1.9016   51.719   1.5830   50.998   1.8644 0.7212105 2.445724 
1 1 1    7    1   29 o   25.472   2.3636   7.1953   0.7295   4.2516   1.6435   9.5447   1.3117   20.105   4.2217   30.838   2.1268 -10.73361 4.727144 
1 1 1    7    1   30 o  104.132   1.4807  108.880   2.1794  107.953   4.2701  109.845   4.4513  103.687   2.0591  104.577   2.1282 -0.8901901 2.961316 
1 1 1    7    1   31 o  131.102   1.5300  172.689   2.8350  179.076   5.8245  166.631   5.5235  133.457   2.1822  128.748   2.1451 4.708939 3.059931 
1 1 1    7    1   32 f   62.716   1.4722   39.412   1.3005   44.781   2.7740   34.674   2.4484   66.721   2.0788   58.710   2.0851 8.011337 2.944365 
1 1 1    7    1   33 o   20.930   2.9309   4.7379   0.8219   3.6157   1.8616   5.6248   1.4715   18.333   4.9580   23.528   3.1271 -5.195240 5.861801 
1 1 1    7    1   34 o   28.477   1.9257   8.4004   0.7495   5.8767   1.4838   10.976   1.5145   24.005   3.0906   32.950   2.2982 -8.945200 3.851390 
1 1 1    7    1   35 o   49.510   1.6808   24.809   1.1705   23.817   2.1842   25.955   2.5221   48.483   2.2525   50.537   2.4953 -2.054493 3.361601 
1 1 1    7    1   36 o   51.297   1.3254   26.677   0.9569   29.473   1.9046   23.854   1.9231   54.038   1.7623   48.556   1.9802 5.481731 2.650864 
1 1 1    7    1   37 f   18.313   3.2092   3.7175   0.9149   1.6896   1.9784   5.4620   1.7019   13.806   5.2239   22.819   3.7291 -9.012736 6.418331 
1 1 1    7    1   38 o   42.819   1.7208   18.660   1.0344   15.756   1.9046   22.112   2.2641   39.202   2.4293   46.436   2.4378 -7.234535 3.441551 
1 1 1    7    1   39 o   36.491   1.8784   13.791   0.9624   16.091   1.9753   11.606   1.8770   39.533   2.4983   33.449   2.8057 6.083981 3.756788 
1 1 1    7    1   40 o   43.998   1.8468   19.915   1.1320   22.432   2.5928   17.965   2.0091   46.313   2.7992   41.683   2.4099 4.629833 3.693656 
1 1 1    7    1   41 o   41.403   1.9751   18.064   1.1482   17.756   2.1412   18.420   2.4760   41.167   2.6006   41.639   2.9732 -0.4718285 3.950109 
1 1 1    7    1   42 o   37.104   2.0621   14.725   1.0655   15.369   1.9753   13.971   2.3132   38.234   2.5832   35.974   3.2151 2.259415 4.124265 
1 1 1    7    1   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2    0 o  201.345   2.0891  397.050   5.8245  331.051   10.064  487.729   13.827  181.908   2.7662  220.783   3.1314 -38.87534 4.178202 
1 1 1    7    2    1 o   58.431   0.8428   33.805   0.6902   28.662   1.2534   40.108   1.5360   53.535   1.1706   63.328   1.2127 -9.793655 1.685547 
1 1 1    7    2    2 o  324.485   3.0030  1044.00   13.528  1143.97   31.236  967.627   23.863  338.029   4.6203  310.941   3.8373 27.08719 6.005998 
1 1 1    7    2    3 o  435.905   7.6771   0.0000   0.0000  ?   ?   1905.85   66.930  ?   ?   435.905   7.6771      ?      ? 
1 1 1    7    2    4 o  219.825   2.1955  477.819   6.7539  575.121   15.170  399.728   12.174  239.762   3.1635  199.889   3.0453 39.87216 4.391029 
1 1 1    7    2    5 f  417.466   5.1730  1743.51   30.457  1817.50   64.355  1677.03   57.821  425.830   7.5565  409.101   7.0668 16.72842 10.34603 
1 1 1    7    2    6 o  472.033   5.7345  2228.02   38.179  2364.17   80.846  2106.19   72.342  485.636   8.3237  458.430   7.8902 27.20551 11.46908 
1 1 1    7    2    7 o  392.224   3.3868  1537.39   18.763  1455.93   36.136  1625.37   39.027  381.435   4.7368  403.014   4.8418 -21.57886 6.773561 
1 1 1    7    2    8 o  249.432   2.3496  620.216   8.2507  584.150   15.412  661.767   17.756  241.658   3.1888  257.206   3.4517 -15.54802 4.699283 
1 1 1    7    2    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   13 o  382.691   3.3975  1459.22   18.312  1605.39   39.395  1332.27   34.216  400.512   4.9181  364.870   4.6888 35.64224 6.795034 
1 1 1    7    2   14 o  396.311   3.5410  1572.45   19.815  1575.78   38.421  1568.91   40.919  396.759   4.8419  395.865   5.1683 0.8938599 7.082064 
1 1 1    7    2   15 o  318.779   2.8117  1017.08   12.672  1053.62   25.587  981.224   25.107  324.454   3.9430  313.104   4.0094 11.35013 5.623439 
1 1 1    7    2   16 o   52.086   1.1255   27.143   0.8287   27.992   1.6527   26.290   1.6620   52.903   1.5620   51.269   1.6208 1.633770 2.250992 
1 1 1    7    2   17 o  135.326   1.7209  181.690   3.2482  199.416   7.3728  167.731   5.8061  141.171   2.6113  129.482   2.2420 11.68945 3.441753 
1 1 1    7    2   18 o  253.844   2.5274  643.764   9.0503  606.812   17.169  684.954   19.139  246.168   3.4873  261.520   3.6591 -15.35234 5.054751 
1 1 1    7    2   19 o   54.017   1.1157   29.521   0.8388   34.268   1.6343   24.515   1.7234   58.532   1.3961   49.503   1.7407 9.029118 2.231391 
1 1 1    7    2   20 o  205.533   2.0377  421.829   5.9087  455.332   12.491  391.753   11.213  213.253   2.9286  197.813   2.8342 15.44000 4.075475 
1 1 1    7    2   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   22 o  182.160   1.9300  330.261   4.9370  303.940   9.0655  361.737   10.841  174.247   2.6013  190.073   2.8518 -15.82637 3.860021 
1 1 1    7    2   23 o  125.319   1.5598  157.129   2.7613  154.887   5.3545  159.517   5.7016  124.399   2.1521  126.239   2.2583 -1.839897 3.119524 
1 1 1    7    2   24 o  128.593   1.4842  164.391   2.6827  143.855   4.9490  188.701   5.8583  119.885   2.0641  137.301   2.1334 -17.41621 2.968445 
1 1 1    7    2   25 o   99.436   1.3988   98.765   1.9513  101.898   4.2516   96.107   3.6065  100.883   2.1072   97.988   1.8403 2.894150 2.797681 
1 1 1    7    2   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   27 o   74.795   1.2743   56.002   1.3450   50.442   2.6081   61.922   2.7771   70.961   1.8377   78.628   1.7660 -7.666595 2.548684 
1 1 1    7    2   28 o   65.285   1.1916   42.800   1.0954   44.765   2.1166   40.692   2.2702   66.850   1.5831   63.721   1.7814 3.128521 2.383165 
1 1 1    7    2   29 o   28.815   1.6391   8.3426   0.6623   8.2882   1.4285   8.3896   1.2349   28.718   2.4871   28.912   2.1357 -0.1940155 3.278280 
1 1 1    7    2   30 o   73.781   1.2396   54.625   1.2894   48.458   2.5160   61.108   2.6450   69.500   1.8100   78.062   1.6942 -8.561935 2.479191 
1 1 1    7    2   31 o   42.933   1.4336   18.556   0.8575   14.113   1.6251   23.519   1.8155   37.466   2.1687   48.399   1.8756 -10.93303 2.867265 
1 1 1    7    2   32 o   13.113   3.2283   1.5801   0.7147   1.4193   1.2227   1.8063   1.7203   12.225   4.1686   14.001   4.9305 -1.775300 6.456540 
1 1 1    7    2   33 o   32.880   1.7631   10.422   0.7829   14.340   2.0367   7.9749   1.2718   37.640   2.7055   28.121   2.2613 9.519484 3.526121 
1 1 1    7    2   34 o   47.654   1.3763   22.845   0.9259   21.231   1.7725   24.610   1.9384   45.898   1.9310   49.410   1.9616 -3.511768 2.752538 
1 1 1    7    2   35 o   11.388   3.4134   0.2590   0.9531   0.1352   1.8524   0.3901   1.9630   11.055   4.7235   11.722   4.9288 -0.6670704 6.826745 
1 1 1    7    2   36 o   85.543   1.3303   73.958   1.6084   73.796   3.2778   74.115   3.1580   85.433   1.9184   85.654   1.8435 -0.2206268 2.660552 
1 1 1    7    2   37 o   57.782   1.7165   33.979   1.3968   36.099   2.9952   32.127   2.6173   59.419   2.5204   56.144   2.3309 3.275028 3.433003 
1 1 1    7    2   38 o   63.474   1.5374   41.173   1.3740   42.513   2.6419   39.721   2.8631   64.625   2.0440   62.323   2.2970 2.302647 3.074784 
1 1 1    7    2   39 o   21.560   3.0881   5.2171   0.9071   5.0350   1.8893   5.3852   1.7449   21.061   4.6117   22.059   4.1083 -0.9977264 6.176215 
1 1 1    7    2   40 o   38.149   1.9912   15.217   1.0192   15.289   2.4945   15.166   1.7234   37.918   3.2893   38.381   2.2451 -0.4636726 3.982479 
1 1 1    7    2   41 o   13.950   3.6181   2.1341   0.9270   2.2764   1.6005   1.9384   2.2026   14.062   4.7695   13.838   5.4420 0.2232533 7.236243 
1 1 1    7    2   42 o   18.641   3.7958   4.3537   1.1153   2.5313   2.1228   6.3713   2.3501   14.704   5.4439   22.578   5.2911 -7.874246 7.591572 
1 1 1    7    2   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3    0 f  323.751   2.9080  1049.20   13.313  1063.51   26.628  1034.90   26.625  325.961   4.0846  321.541   4.1402 4.419830 5.815928 
1 1 1    7    3    1 o  383.643   3.3998  1473.31   18.440  1501.08   37.614  1446.60   36.173  387.183   4.8573  380.103   4.7583 7.080109 6.799635 
1 1 1    7    3    2 o  193.302   1.9895  373.189   5.4294  393.526   11.373  354.610   10.389  198.331   2.8671  188.273   2.7592 10.05876 3.979066 
1 1 1    7    3    3 o  420.329   3.6328  1768.15   21.584  1823.01   44.261  1715.94   42.126  426.683   5.1867  413.974   5.0880 12.70920 7.265654 
1 1 1    7    3    4 o  435.192   4.6620  1901.44   27.472  1874.78   65.854  1920.52   47.134  432.430   7.6145  437.955   5.3811 -5.525421 9.323971 
1 1 1    7    3    5 o  465.332   8.0175   0.0000   0.0000  ?   ?   2170.79   74.616  ?   ?   465.332   8.0175      ?      ? 
1 1 1    7    3    6 o  291.154   2.6408  846.856   10.859  801.503   20.871  896.040   22.634  283.043   3.6869  299.266   3.7817 -16.22369 5.281517 
1 1 1    7    3    7 o  229.819   2.2640  528.004   7.3524  542.631   15.157  514.225   14.279  232.908   3.2539  226.731   3.1488 6.176025 4.528017 
1 1 1    7    3    8 o  274.710   2.6640  744.501   10.158  852.000   23.685  663.773   17.787  291.825   4.0581  257.596   3.4525 34.22885 5.328018 
1 1 1    7    3    9 f  526.934   5.6994  2738.19   39.377  2593.61   63.342  2975.75  104.076  509.016   6.2220  544.852   9.5509 -35.83572 11.39877 
1 1 1    7    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   13 o  374.404   3.3573  1401.25   17.758  1481.68   36.784  1326.19   34.333  384.777   4.7799  364.031   4.7156 20.74597 6.714523 
1 1 1    7    3   14 o  493.098   4.2690  2434.71   29.752  2400.02   58.107  2471.10   60.970  489.513   5.9352  496.681   6.1377 -7.168091 8.538025 
1 1 1    7    3   15 o  239.928   2.3848  574.118   8.0479  607.672   17.397  545.234   14.976  246.423   3.5299  233.434   3.2078 12.98866 4.769648 
1 1 1    7    3   16 o  262.628   2.5963  686.030   9.5474  744.216   21.252  638.567   17.335  272.660   3.8972  252.596   3.4314 20.06416 5.192551 
1 1 1    7    3   17 o  374.399   3.5434  1399.26   18.688  1532.52   40.123  1283.07   34.981  390.995   5.1309  357.803   4.8883 33.19217 7.086725 
1 1 1    7    3   18 o  116.291   1.5146  135.270   2.4796  134.673   4.6940  135.939   5.2562  116.022   2.0229  116.559   2.2547 -0.5373993 3.029175 
1 1 1    7    3   19 o  229.966   2.3078  529.586   7.5044  531.581   14.893  527.560   15.127  230.406   3.2319  229.527   3.2952 0.8791962 4.615552 
1 1 1    7    3   20 o  251.246   2.2980  627.269   8.0885  697.448   18.036  570.203   14.666  263.868   3.4176  238.625   3.0730 25.24287 4.595960 
1 1 1    7    3   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   22 o  113.119   1.4453  127.732   2.3068  140.341   4.8538  116.312   4.3960  118.426   2.0493  107.812   2.0387 10.61372 2.890672 
1 1 1    7    3   23 o  186.388   1.9640  347.403   5.1668  333.951   9.8765  362.161   10.835  182.617   2.7041  190.160   2.8489 -7.542419 3.927937 
1 1 1    7    3   24 o  184.362   1.9016  340.207   4.9528  332.151   9.5877  348.816   10.245  182.112   2.6324  186.612   2.7450 -4.500427 3.803225 
1 1 1    7    3   25 o  191.168   2.0454  366.213   5.5281  352.770   10.878  380.104   11.240  187.601   2.8992  194.736   2.8861 -7.134674 4.090837 
1 1 1    7    3   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   27 o   61.861   1.2358   38.287   1.0801   36.434   2.0890   40.271   2.2364   60.314   1.7317   63.408   1.7635 -3.094589 2.471608 
1 1 1    7    3   28 o  122.312   1.4487  149.706   2.4866  145.570   4.6019  154.568   5.4098  120.501   1.9095  124.122   2.1792 -3.621292 2.897422 
1 1 1    7    3   29 o   75.596   1.3293   57.378   1.4185   61.723   2.8477   53.066   2.8262   78.458   1.8148   72.734   1.9429 5.724121 2.658627 
1 1 1    7    3   30 o   35.482   1.4724   12.637   0.7384   13.240   1.5114   12.061   1.4438   36.310   2.0813   34.654   2.0832 1.655369 2.944741 
1 1 1    7    3   31 o   59.775   1.2892   35.479   1.0783   31.033   1.9384   41.051   2.4299   55.611   1.7428   63.939   1.9002 -8.328217 2.578424 
1 1 1    7    3   32 o   49.022   1.4991   23.729   1.0212   19.633   1.7848   29.205   2.3869   44.185   2.0197   53.859   2.2159 -9.674633 2.998263 
1 1 1    7    3   33 o   10.846   2.8448   0.8509   0.6070   1.4653   1.1796   0.1997   1.2503   12.249   4.0947   9.4437   3.9503 2.805238 5.689583 
1 1 1    7    3   34 o   15.928   3.3472   2.7013   0.8065   2.7648   1.7172   2.6450   1.5206   16.122   4.8960   15.733   4.5655 0.3893642 6.694417 
1 1 1    7    3   35 o   63.317   1.5955   40.702   1.4246   44.421   2.8600   37.011   2.8385   66.240   2.1588   60.395   2.3500 5.844769 3.191075 
1 1 1    7    3   36 o   38.899   1.6254   15.362   0.8923   15.683   1.8647   15.068   1.7111   39.267   2.3744   38.531   2.2204 0.7362480 3.250844 
1 1 1    7    3   37 o   15.925   3.1144   2.7014   0.8025   1.0138   1.5974   4.4052   1.6128   11.795   4.6357   20.055   4.1604 -8.259889 6.228837 
1 1 1    7    3   38 o   18.548   3.2579   3.8983   0.8496   4.1165   1.5944   3.6495   1.8186   19.221   4.2603   17.876   4.9300 1.344948 6.515723 
1 1 1    7    3   39 o   59.450   1.7462   36.325   1.4666   34.861   2.8324   37.896   3.0413   58.235   2.4319   60.665   2.5066 -2.430695 3.492427 
1 1 1    7    3   40 o   11.063   2.9688   0.7345   0.6954  -0.4762   1.2749   2.1873   1.5299   8.1320   3.6759   13.994   4.6630 -5.862087 5.937650 
1 1 1    7    3   41 o   33.041   2.1276   11.637   0.9921   11.059   2.0122   12.199   1.9569   32.149   3.1294   33.933   2.8834 -1.784050 4.255279 
1 1 1    7    3   42 o   45.125   1.8694   21.487   1.1904   22.088   2.3224   20.856   2.4422   45.869   2.5316   44.381   2.7514 1.487839 3.738888 
1 1 1    7    3   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4    0 o  313.922   2.8775  985.857   12.766  963.351   24.840  1009.65   26.263  310.242   4.0033  317.601   4.1345 -7.358734 5.755083 
1 1 1    7    4    1 o  425.651   4.6698  1820.79   26.851  1843.76   45.936  1788.47   64.632  429.061   5.3530  422.241   7.6534 6.819458 9.339685 
1 1 1    7    4    2 o  395.918   4.1182  1577.23   22.522  1628.61   40.501  1512.86   50.734  403.302   5.0212  388.534   6.5289 14.76801 8.236449 
1 1 1    7    4    3 o  270.779   2.4557  732.952   9.3890  713.336   18.054  754.206   19.562  267.012   3.3808  274.546   3.5627 -7.534393 4.911459 
1 1 1    7    4    4 f  107.484   1.3845  115.240   2.0978  129.792   4.4267  102.132   3.9875  113.917   1.9430  101.052   1.9730 12.86528 2.769071 
1 1 1    7    4    5 o  131.113   1.4520  171.296   2.6780  161.498   4.9797  182.695   5.7938  127.073   1.9594  135.153   2.1434 -8.080276 2.904042 
1 1 1    7    4    6 o  312.507   2.9238  965.705   12.728  1095.53   29.227  865.560   22.545  330.882   4.4165  294.133   3.8325 36.74881 5.847557 
1 1 1    7    4    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4    8 o  350.594   3.1492  1229.82   15.614  1229.74   31.368  1229.90   31.089  350.582   4.4737  350.606   4.4335 -0.2490234E-01 6.298464 
1 1 1    7    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4   12 o  360.987   4.4656  1302.70   22.767  1225.74   43.794  1386.03   47.416  349.903   6.2581  372.072   6.3719 -22.16837 8.931121 
1 1 1    7    4   13 o  184.166   1.8470  338.211   4.7971  311.488   9.0716  368.200   10.181  176.470   2.5703  191.862   2.6531 -15.39195 3.693971 
1 1 1    7    4   14 o  535.958   4.4246  2877.97   33.533  2846.70   67.314  2909.00   66.822  533.049   6.3140  538.868   6.2002 -5.818909 8.849274 
1 1 1    7    4   15 o  358.465   3.1974  1283.78   16.152  1342.28   34.370  1231.91   30.471  366.137   4.6935  350.794   4.3432 15.34290 6.394714 
1 1 1    7    4   16 o  221.443   2.1687  490.315   6.7555  484.390   12.703  497.046   14.429  220.023   2.8867  222.862   3.2372 -2.838974 4.337349 
1 1 1    7    4   17 o  101.946   1.3931  103.454   1.9955  111.974   4.3592   96.261   3.6803  105.796   2.0602   98.096   1.8758 7.700211 2.786229 
1 1 1    7    4   18 o  119.865   1.5826  143.107   2.6555  151.585   5.8859  136.139   4.8384  123.079   2.3911  116.650   2.0739 6.429718 3.165199 
1 1 1    7    4   19 o  106.884   1.3697  114.252   2.0696  117.793   4.2271  110.856   4.0550  108.506   1.9479  105.263   1.9261 3.242729 2.739381 
1 1 1    7    4   20 o  321.367   2.9298  1035.47   13.312  1065.94   26.736  1005.27   26.514  326.083   4.0995  316.650   4.1867 9.432892 5.859556 
1 1 1    7    4   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4   22 o  200.991   2.0036  404.324   5.6922  385.385   11.148  424.083   11.631  196.183   2.8413  205.799   2.8257 -9.615662 4.007192 
1 1 1    7    4   23 o  180.821   1.9158  327.434   4.8982  336.138   9.8427  318.812   9.7505  183.215   2.6861  178.426   2.7324 4.788574 3.831575 
1 1 1    7    4   24 o  271.035   3.5046  736.616   18.997  736.616   18.997  ?   ?   271.035   3.5046  ?   ?       ?      ? 
1 1 1    7    4   25 f   61.917   1.1471   38.334   1.0037   36.437   1.9507   40.345   2.0675   60.341   1.6164   63.493   1.6281 -3.152805 2.294230 
1 1 1    7    4   26 o   75.630   2.4351   0.0000   0.0000  ?   ?    57.336   3.6833  ?   ?    75.630   2.4351      ?      ? 
1 1 1    7    4   27 o  100.793   1.2906   98.786   1.7870   79.602   3.0167  126.665   4.3837   89.153   1.6919  112.434   1.9495 -23.28072 2.581253 
1 1 1    7    4   28 f  141.418   1.5361  200.408   3.0415  203.584   6.6570  197.735   5.6003  142.412   2.3372  140.424   1.9941 1.988129 3.072289 
1 1 1    7    4   29 f   68.285   1.3430   46.843   1.2940   49.994   2.5713   43.650   2.6051   70.609   1.8208   65.961   1.9747 4.647667 2.686007 
1 1 1    7    4   30 o   30.853   1.8523   9.7623   0.7707   6.0027   1.4561   13.990   1.6374   24.392   2.9849   37.313   2.1941 -12.92139 3.704513 
1 1 1    7    4   31 o   65.142   1.3530   42.313   1.2310   39.432   2.2149   45.917   2.7709   62.683   1.7668   67.600   2.0495 -4.916725 2.705906 
1 1 1    7    4   32 o   87.356   1.3128   76.665   1.6151   76.932   3.4130   76.425   3.0659   87.478   1.9508   87.233   1.7573 0.2451248 2.625541 
1 1 1    7    4   33 o   55.601   1.2877   31.242   1.0027   37.018   2.0429   25.676   1.9692   60.695   1.6829   50.507   1.9494 10.18787 2.575306 
1 1 1    7    4   34 o   43.504   1.7439   19.172   1.0727   19.019   2.1197   19.329   2.1719   43.332   2.4458   43.675   2.4864 -0.3427391 3.487767 
1 1 1    7    4   35 o   34.698   1.9487   12.849   0.8891   15.947   1.6189   9.0747   1.9722   39.711   2.0384   29.685   3.3219 10.02611 3.897460 
1 1 1    7    4   36 o   69.359   1.3376   48.893   1.2924   45.828   2.8017   51.517   2.3992   67.251   2.0830   71.468   1.6785 -4.216896 2.675133 
1 1 1    7    4   37 o   16.111   2.6051   2.5861   0.7176   0.0154   1.3640   5.4405   1.5145   9.3418   4.0240   22.879   3.3097 -13.53768 5.210282 
1 1 1    7    4   38 o   29.948   2.4121   9.4140   1.0157   10.982   2.1228   7.9749   1.9476   32.394   3.2765   27.502   3.5409 4.892138 4.824245 
1 1 1    7    4   39 o   33.268   2.5076   11.765   1.1711   13.461   2.3624   10.098   2.3224   35.779   3.3013   30.757   3.7755 5.022411 5.015265 
1 1 1    7    4   40 o   45.089   1.4474   20.808   0.9219   19.673   1.7787   22.029   1.9139   43.823   2.0294   46.354   2.0644 -2.530956 2.894827 
1 1 1    7    4   41 o   16.439   2.6405   2.0650   0.9168  -2.5160   1.7572   7.0625   1.9169   7.5779   3.6792   25.300   3.7884 -17.72223 5.280959 
1 1 1    7    4   42 o   46.892   1.7826   23.083   1.1820   23.538   2.3654   22.628   2.3624   47.375   2.4965   46.409   2.5452 0.9665527 3.565179 
1 1 1    7    4   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5    0 o  277.392   2.4588  765.956   9.5856  834.026   20.930  708.437   17.685  288.696   3.6248  266.088   3.3232 22.60815 4.917654 
1 1 1    7    5    1 o  424.446   5.4064  1807.06   32.446  1763.01   64.785  1851.27   65.000  419.250   7.7263  429.642   7.5645 -10.39236 10.81285 
1 1 1    7    5    2 o  242.816   2.3650  589.307   8.1075  572.350   15.566  607.739   16.921  239.178   3.2540  246.454   3.4328 -7.276443 4.729991 
1 1 1    7    5    3 o  337.813   3.0642  1142.16   14.638  1125.72   29.233  1158.64   29.319  335.377   4.3582  340.249   4.3085 -4.871155 6.128407 
1 1 1    7    5    4 o  254.175   2.3350  644.801   8.3740  605.070   15.910  688.951   17.679  245.930   3.2346  262.419   3.3685 -16.48900 4.670098 
1 1 1    7    5    5 o  128.935   1.4565  163.232   2.6101  136.117   4.5650  199.434   6.0948  116.661   1.9565  141.210   2.1581 -24.54816 2.912950 
1 1 1    7    5    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5    7 o  132.166   1.4395  165.494   2.5354  129.187   4.0305  227.067   6.8352  113.655   1.7731  150.676   2.2682 -37.02109 2.878977 
1 1 1    7    5    8 o  671.718   10.983  4526.50  147.548  4526.50  147.548  ?   ?   671.718   10.983  ?   ?       ?      ? 
1 1 1    7    5    9 o  170.556   1.7640  291.068   4.2516  277.137   8.4787  305.080   8.5279  166.460   2.5468  174.652   2.4414 -8.191559 3.527952 
1 1 1    7    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5   11 o  389.922   3.3681  1500.20   18.278  1317.75   32.207  1739.62   42.261  362.907   4.4373  416.936   5.0681 -54.02930 6.736142 
1 1 1    7    5   12 o  107.499   1.3064  115.199   1.9802  126.978   4.2025  104.703   3.7448  112.679   1.8648  102.319   1.8299 10.35931 2.612704 
1 1 1    7    5   13 o  454.012   3.7834  2062.52   24.274  2104.09   49.929  2023.19   47.241  458.453   5.4454  449.571   5.2540 8.882782 7.566848 
1 1 1    7    5   14 o  241.624   2.2999  583.733   7.8259  591.482   16.595  576.817   14.810  243.135   3.4127  240.114   3.0840 3.020599 4.599719 
1 1 1    7    5   15 o   59.433   1.0763   34.131   0.8767   45.800   2.1688   26.213   1.4715   67.671   1.6025   51.196   1.4371 16.47499 2.152502 
1 1 1    7    5   16 o  192.764   1.9308  372.036   5.2567  396.850   10.580  347.532   10.448  199.159   2.6562  186.368   2.8030 12.79099 3.861620 
1 1 1    7    5   17 o   96.307   1.3914   92.089   1.8806  103.483   4.1564   82.674   3.4345  101.705   2.0434   90.909   1.8890 10.79671 2.782722 
1 1 1    7    5   18 o  173.243   1.9166  299.284   4.6803  272.572   8.8105  329.555   9.9840  165.029   2.6694  181.457   2.7511 -16.42738 3.833261 
1 1 1    7    5   19 o  148.016   1.6759  218.706   3.4991  233.309   7.4066  205.630   6.6324  152.685   2.4254  143.347   2.3134 9.337708 3.351820 
1 1 1    7    5   20 o  152.897   1.7348  233.366   3.7250  242.915   8.0916  225.220   6.9028  155.779   2.5972  150.014   2.3007 5.764771 3.469649 
1 1 1    7    5   21 o   95.549   1.9184   90.577   2.5041   96.756   6.0242   86.182   4.2854   98.299   3.0642   92.799   2.3090 5.500008 3.836769 
1 1 1    7    5   22 o  233.721   2.1976  546.125   7.2450  571.794   15.299  523.032   13.763  238.917   3.2016  228.525   3.0112 10.39159 4.395186 
1 1 1    7    5   23 o  107.249   1.4593  115.114   2.2131  114.644   4.3807  115.593   4.4728  107.029   2.0465  107.470   2.0810 -0.4407272 2.918660 
1 1 1    7    5   24 o  127.796   1.5313  163.424   2.7658  154.764   5.4159  172.462   5.6525  124.337   2.1779  131.255   2.1532 -6.918381 3.062651 
1 1 1    7    5   25 o   82.009   1.2438   66.435   1.4236   57.600   2.5313   77.789   3.2532   75.864   1.6683   88.154   1.8452 -12.29055 2.487586 
1 1 1    7    5   26 o  154.850   1.6073  239.123   3.5040  215.577   6.5311  266.379   7.5602  146.673   2.2264  163.028   2.3187 -16.35440 3.214520 
1 1 1    7    5   27 o   75.869   1.2868   57.222   1.3712   65.854   3.0136   50.015   2.5160   81.076   1.8585   70.662   1.7803 10.41440 2.573615 
1 1 1    7    5   28 o   78.817   1.4302   61.796   1.5811   55.207   2.8785   69.827   3.5082   74.203   1.9396   83.432   2.1024 -9.229309 2.860467 
1 1 1    7    5   29 o   34.413   1.4680   11.760   0.7075   13.781   1.5852   10.131   1.2780   37.051   2.1392   31.775   2.0109 5.275421 2.935936 
1 1 1    7    5   30 o   45.938   1.3628   21.056   0.8764   19.688   1.5913   22.733   1.9507   44.299   1.7961   47.577   2.0501 -3.278229 2.725561 
1 1 1    7    5   31 o   52.889   1.2816   28.078   0.9584   27.375   1.9046   28.791   1.9292   52.221   1.8236   53.557   1.8011 -1.336266 2.563104 
1 1 1    7    5   32 o   67.220   1.3023   45.407   1.2338   39.973   2.3962   51.176   2.5436   63.063   1.8998   71.378   1.7818 -8.314289 2.604625 
1 1 1    7    5   33 o   53.654   1.2729   28.978   0.9646   30.490   1.9200   27.451   1.9384   55.071   1.7432   52.237   1.8554 2.834183 2.545839 
1 1 1    7    5   34 o   51.173   1.7005   26.390   1.2197   32.231   2.6358   21.360   2.2702   56.436   2.3352   45.909   2.4725 10.52647 3.400936 
1 1 1    7    5   35 o   77.662   1.3254   61.005   1.4490   63.114   2.7832   58.715   3.0228   79.109   1.7591   76.215   1.9831 2.893669 2.650871 
1 1 1    7    5   36 o   15.693   3.3919   2.4100   0.8676   4.4820   2.0367   0.8724   1.5114   20.009   5.0788   11.377   4.4972 8.632482 6.783704 
1 1 1    7    5   37 o   13.601   3.1116   1.9135   0.6962   1.3087   1.3394   2.5682   1.4500   11.915   4.3348   15.288   4.4652 -3.373546 6.223221 
1 1 1    7    5   38 o   29.964   2.2895   9.3742   0.9674   8.3435   1.8555   10.497   2.0214   28.226   3.2868   31.702   3.1881 -3.476078 4.578981 
1 1 1    7    5   39 o   30.411   2.4917   9.8231   1.0576   10.165   1.9661   9.4249   2.2886   31.154   3.1554   29.668   3.8570 1.485519 4.983319 
1 1 1    7    5   40 o   25.912   2.6375   7.2906   0.9614   6.6202   1.9476   7.9442   1.8985   24.608   3.9574   27.217   3.4877 -2.609167 5.274988 
1 1 1    7    5   41 o   15.717   3.2715   2.8621   0.8818   4.4513   1.6374   1.0076   1.9108   19.531   4.3074   11.904   4.9251 7.627824 6.542975 
1 1 1    7    5   42 o   37.575   1.9442   14.961   1.0311   16.285   2.0982   13.683   2.0275   39.268   2.6716   35.882   2.8253 3.386189 3.888428 
1 1 1    7    5   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6    0 o  118.296   1.3013  139.261   2.1644  128.674   4.0028  151.726   4.7124  113.426   1.7645  123.166   1.9130 -9.740318 2.602540 
1 1 1    7    6    1 o   45.551   0.7429   20.829   0.4757   19.218   0.9830   22.340   0.9216   43.838   1.1212   47.264   0.9750 -3.426178 1.485831 
1 1 1    7    6    2 o  244.882   2.2891  599.959   7.9273  596.136   15.873  603.773   15.836  244.102   3.2513  245.661   3.2232 -1.559586 4.578187 
1 1 1    7    6    3 o  167.634   1.6978  280.930   4.0229  268.514   7.8643  293.932   8.2360  163.845   2.3999  171.424   2.4022 -7.579453 3.395644 
1 1 1    7    6    4 o  430.263   4.6163  1847.38   26.529  1889.21   66.340  1819.50   44.206  434.181   7.6396  426.344   5.1843 7.836975 9.232621 
1 1 1    7    6    5 o  240.956   2.2601  578.820   7.6724  540.994   14.392  622.006   16.432  232.556   3.0944  249.355   3.2949 -16.79964 4.520139 
1 1 1    7    6    6 o  538.933   9.1684   0.0000   0.0000  ?   ?   2911.78   98.823  ?   ?   538.933   9.1684      ?      ? 
1 1 1    7    6    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6    8 o  205.109   2.0369  419.949   5.8957  444.152   12.414  398.057   11.228  210.725   2.9455  199.493   2.8142 11.23228 4.073783 
1 1 1    7    6    9 o  656.611   10.728  4324.73  140.882  4324.73  140.882  ?   ?   656.611   10.728  ?   ?       ?      ? 
1 1 1    7    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6   12 f  618.912   7.2969  3819.08   63.452  4242.09  139.100  3464.26  116.674  650.150   10.698  587.674   9.9268 62.47577 14.59379 
1 1 1    7    6   13 o  264.906   2.4777  701.738   9.2780  676.156   18.143  728.512   18.988  259.968   3.4895  269.844   3.5183 -9.876160 4.955332 
1 1 1    7    6   14 o  603.558   4.9805  3649.62   42.450  3732.35   88.166  3572.79   81.869  610.110   7.2255  597.006   6.8566 13.10394 9.960938 
1 1 1    7    6   15 o  375.695   3.2462  1413.24   17.236  1416.40   35.245  1410.21   33.731  376.096   4.6856  375.294   4.4939 0.8027344 6.492319 
1 1 1    7    6   16 o  102.083   1.2726  102.887   1.8147  121.537   4.1288   88.262   3.2379  110.229   1.8728   93.937   1.7234 16.29221 2.545127 
1 1 1    7    6   17 o  200.516   2.1867  402.077   6.1931  388.949   11.944  416.216   12.862  197.124   3.0296  203.908   3.1540 -6.784424 4.373308 
1 1 1    7    6   18 o  143.126   1.6255  204.793   3.2844  210.309   6.8536  199.717   6.3068  144.973   2.3638  141.280   2.2320 3.692886 3.251056 
1 1 1    7    6   19 o  135.131   1.5734  182.124   2.9943  194.408   6.4266  171.408   5.6064  139.380   2.3054  130.882   2.1418 8.497894 3.146771 
1 1 1    7    6   20 o   64.414   1.0892   41.429   0.9904   38.133   1.8985   45.023   2.0705   61.741   1.5375   67.087   1.5432 -5.346603 2.178340 
1 1 1    7    6   21 o   78.343   1.6937   61.214   1.8705   68.180   3.9752   55.023   3.5328   82.537   2.4081   74.148   2.3823 8.389885 3.387353 
1 1 1    7    6   22 o  148.548   1.7414  220.317   3.6466  248.174   7.6923  195.207   6.9335  157.454   2.4427  139.642   2.4826 17.81221 3.482826 
1 1 1    7    6   23 o   91.509   1.2361   83.317   1.5915   93.509   3.4529   74.603   2.9522   96.670   1.7859   86.349   1.7095 10.32108 2.472208 
1 1 1    7    6   24 o  225.689   2.2532  510.416   7.1832  549.264   14.703  473.306   14.045  234.091   3.1404  217.287   3.2319 16.80327 4.506361 
1 1 1    7    6   25 o  157.740   1.7678  248.990   3.9388  260.481   8.1869  238.335   7.5909  161.239   2.5387  154.241   2.4607 6.997482 3.535590 
1 1 1    7    6   26 o  166.926   1.6810  279.029   3.9631  269.089   7.6308  289.769   8.2452  163.845   2.3287  170.008   2.4250 -6.162598 3.362019 
1 1 1    7    6   27 o   74.675   1.2971   53.851   1.3253   73.986   3.2932   40.289   2.2180   85.929   1.9162   63.421   1.7486 22.50814 2.594142 
1 1 1    7    6   28 o   36.193   1.4171   12.834   0.7103   16.490   1.6835   10.165   1.2288   40.546   2.0760   31.841   1.9296 8.705460 2.834264 
1 1 1    7    6   29 o  104.888   1.3774  110.031   2.0370  118.954   4.3346  102.119   3.8431  108.880   1.9905  100.896   1.9045 7.983589 2.754865 
1 1 1    7    6   30 o   70.131   1.3417   49.090   1.3240   55.846   2.8662   43.291   2.4607   74.587   1.9214   65.675   1.8734 8.911110 2.683494 
1 1 1    7    6   31 o   33.515   1.4189   11.326   0.6671   13.308   1.3640   9.4280   1.3056   36.406   1.8733   30.624   2.1316 5.781588 2.837787 
1 1 1    7    6   32 o   70.548   1.4113   50.352   1.3721   47.699   3.0966   52.464   2.4637   68.815   2.2499   72.281   1.7043 -3.466270 2.822532 
1 1 1    7    6   33 o   40.302   1.7433   17.187   0.9224   24.459   1.8493   9.9502   1.8401   49.301   1.8756   31.303   2.9392 17.99849 3.486661 
1 1 1    7    6   34 o   28.331   2.5154   8.2928   1.0005   9.2221   1.9722   7.3359   2.0306   30.007   3.2863   26.655   3.8090 3.351980 5.030729 
1 1 1    7    6   35 o   38.379   1.5126   14.934   0.8185   16.533   1.6620   13.382   1.6128   40.425   2.0556   36.333   2.2195 4.091694 3.025169 
1 1 1    7    6   36 o   31.811   1.8908   10.384   0.8360   10.721   1.5299   9.9778   1.8432   32.461   2.3565   31.161   2.9575 1.299343 3.781516 
1 1 1    7    6   37 f   38.699   1.8663   15.356   1.0210   15.818   2.0828   14.911   2.0029   39.265   2.6523   38.133   2.6263 1.131962 3.732536 
1 1 1    7    6   38 o   16.557   3.3088   2.9553   0.9331   5.0074   1.7940   0.7311   1.9446   21.171   4.3849   11.942   4.9564 9.229175 6.617670 
1 1 1    7    6   39 o   31.606   2.2102   10.210   0.9660   8.1439   1.6620   13.077   2.3071   27.948   2.9733   35.265   3.2711 -7.316622 4.420435 
1 1 1    7    6   40 o   36.743   2.0315   13.979   1.0276   15.689   2.4453   12.740   1.7725   38.460   3.1790   35.026   2.5303 3.434052 4.063066 
1 1 1    7    6   41 o   9.8303   2.9748   0.0398   0.7393  -0.9001   1.2964   1.2872   1.7203   7.5861   3.5289   12.074   4.7900 -4.488382 5.949552 
1 1 1    7    6   42 o   32.669   2.3596   11.682   1.0706   10.687   2.3040   12.546   1.9999   31.049   3.7103   34.289   2.9162 -3.239759 4.719179 
1 1 1    7    6   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7    0 o  356.139   3.0227  1269.34   15.224  1280.84   30.594  1257.96   30.302  357.743   4.2760  354.535   4.2735 3.208221 6.045396 
1 1 1    7    7    1 o  235.003   2.1840  541.876   7.1116  460.692   12.325  652.625   16.813  214.600   2.8716  255.406   3.2914 -40.80641 4.368020 
1 1 1    7    7    2 o  240.352   2.2836  577.181   7.7440  596.776   16.275  559.395   14.773  244.235   3.3319  236.469   3.1237 7.766327 4.567202 
1 1 1    7    7    3 o  416.991   3.6643  1738.08   21.579  1831.96   44.983  1651.52   41.475  427.792   5.2576  406.190   5.1054 21.60220 7.328529 
1 1 1    7    7    4 o  316.096   2.7766  999.733   12.412  1011.37   24.816  988.090   24.831  317.937   3.9026  314.255   3.9508 3.682465 5.553268 
1 1 1    7    7    5 o  129.880   1.4444  168.265   2.6419  145.803   5.0135  193.287   5.5849  120.741   2.0761  139.019   2.0087 -18.27810 2.888798 
1 1 1    7    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7    7 o  398.158   3.4742  1584.12   19.525  1526.10   37.343  1647.70   40.919  390.534   4.7810  405.781   5.0420 -15.24667 6.948397 
1 1 1    7    7    8 o  225.251   2.1845  505.638   6.9235  539.965   14.958  476.055   12.890  232.340   3.2189  218.162   2.9543 14.17795 4.369086 
1 1 1    7    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7   12 o  107.728   1.3041  115.859   1.9794  132.099   4.1533  101.072   3.7816  114.928   1.8069  100.529   1.8809 14.39953 2.608194 
1 1 1    7    7   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7   14 o  317.770   2.8776  1010.22   12.920  1029.49   26.628  992.049   25.098  320.707   4.1515  314.833   3.9860 5.873901 5.755225 
1 1 1    7    7   15 o  173.346   1.7233  300.489   4.2175  304.023   8.7583  297.207   8.1346  174.327   2.5120  172.366   2.3597 1.961319 3.446513 
1 1 1    7    7   16 o  305.233   2.7721  932.877   11.966  938.680   23.931  927.073   23.934  306.184   3.9079  304.283   3.9328 1.901215 5.544287 
1 1 1    7    7   17 o  240.827   2.5153  581.034   8.5549  624.786   17.326  538.362   16.899  249.795   3.4681  231.860   3.6442 17.93504 5.030696 
1 1 1    7    7   18 o  203.544   2.1790  409.271   6.1900  480.728   14.150  353.701   11.004  219.117   3.2288  187.972   2.9270 31.14490 4.358035 
1 1 1    7    7   19 o  126.546   1.4979  160.161   2.6790  169.098   5.4804  151.615   5.2408  129.998   2.1079  123.094   2.1288 6.904167 2.995834 
1 1 1    7    7   20 o  100.733   1.2698  101.667   1.8050  106.414   3.5451   96.743   3.6772  103.134   1.7187   98.332   1.8698 4.801918 2.539667 
1 1 1    7    7   21 o  302.707   2.7504  918.017   11.771  938.071   23.995  898.707   23.104  305.945   3.9215  299.468   3.8576 6.477448 5.500843 
1 1 1    7    7   22 o  100.265   1.3580  100.648   1.9228   93.171   3.8001  108.306   3.8922   96.492   1.9691  104.038   1.8706 -7.546310 2.715966 
1 1 1    7    7   23 o   79.030   1.2028   62.489   1.3438   65.222   2.7218   59.824   2.6542   80.737   1.6856   77.324   1.7163 3.413696 2.405594 
1 1 1    7    7   24 o  128.497   1.5136  165.312   2.7501  164.118   5.5419  166.487   5.4589  128.035   2.1642  128.959   2.1165 -0.9238129 3.027136 
1 1 1    7    7   25 f  114.604   1.4943  131.537   2.4191  132.059   4.7155  130.987   4.9674  114.842   2.0531  114.366   2.1717 0.4760208 2.988547 
1 1 1    7    7   26 o   27.348   1.9785   7.5160   0.7597   7.6616   1.4316   7.3513   1.6189   27.637   2.5899   27.058   2.9916 0.5791969 3.956927 
1 1 1    7    7   27 o   93.956   1.2375   88.253   1.6359   85.469   3.0628   91.444   3.5113   92.378   1.6578   95.535   1.8377 -3.157478 2.474927 
1 1 1    7    7   28 o   35.085   1.8702   12.398   0.8986   8.1715   1.6527   17.434   1.9692   28.499   2.8996   41.670   2.3628 -13.17016 3.740392 
1 1 1    7    7   29 o   60.252   1.1885   36.565   1.0060   40.894   1.9937   32.155   2.0306   63.880   1.5605   56.625   1.7930 7.255402 2.377010 
1 1 1    7    7   30 o   51.678   1.2874   26.832   0.9386   27.697   1.8278   25.918   1.9292   52.543   1.7394   50.812   1.8984 1.730824 2.574739 
1 1 1    7    7   31 o   24.256   2.0472   5.9347   0.7000   5.2347   1.3455   6.6939   1.4592   22.762   2.9557   25.750   2.8334 -2.988428 4.094374 
1 1 1    7    7   32 o   42.538   1.6774   18.271   1.0060   20.174   2.0337   16.408   1.9907   44.747   2.2724   40.328   2.4681 4.419586 3.354881 
1 1 1    7    7   33 o   38.529   1.7403   15.336   0.8801   16.623   1.4868   13.471   2.1565   40.646   1.8290   36.411   2.9614 4.235271 3.480656 
1 1 1    7    7   34 o   50.419   1.5503   25.643   1.0977   30.591   2.3286   21.231   2.0767   55.029   2.1158   45.809   2.2667 9.219841 3.100699 
1 1 1    7    7   35 o   67.423   1.3990   45.940   1.3333   47.008   2.7279   44.919   2.6081   68.181   2.0005   66.665   1.9561 1.515923 2.797956 
1 1 1    7    7   36 o   48.528   1.5183   23.879   1.0411   23.077   2.0183   24.733   2.1504   47.698   2.1157   49.358   2.1784 -1.660606 3.036698 
1 1 1    7    7   37 o   31.784   2.5617   10.627   1.1466   11.664   2.2886   9.5846   2.2979   33.423   3.4237   30.145   3.8113 3.277937 5.123301 
1 1 1    7    7   38 o   25.480   2.4426   6.8255   0.8661   6.6816   1.5636   7.0042   1.9415   25.310   3.0890   25.650   3.7846 -0.3400249 4.885170 
1 1 1    7    7   39 o   32.852   2.3935   11.435   1.1030   11.965   2.0982   10.847   2.3255   33.797   3.1041   31.906   3.6443 1.890717 4.787075 
1 1 1    7    7   40 o   10.201   3.1412   0.1153   0.8305  -0.0430   1.4746   0.3195   1.9016   9.3939   4.1155   11.008   4.7466 -1.613984 6.282316 
1 1 1    7    7   41 o   27.932   2.5597   8.5705   0.9699   8.1224   2.2548   8.9088   1.7019   26.883   4.1938   28.981   2.9362 -2.097378 5.119496 
1 1 1    7    7   42 o   10.777   3.2503   0.4961   0.8712   0.8817   1.4838  -0.0522   2.1105   10.807   4.3855   10.748   4.7986 0.5889130E-01 6.500694 
1 1 1    7    8    0 o  343.341   3.0229  1179.20   14.673  1139.81   28.757  1220.25   29.958  337.488   4.2604  349.193   4.2896 -11.70413 6.045844 
1 1 1    7    8    1 o  481.810   5.8752  2324.42   39.957  2417.40   83.709  2239.51   76.447  490.983   8.5246  472.638   8.0872 18.34476 11.75043 
1 1 1    7    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    8    3 o  498.352   6.0617  2489.52   42.697  2363.41   84.130  2619.48   86.698  485.525   8.6638  511.179   8.4802 -25.65390 12.12332 
1 1 1    7    8    4 o  452.262   5.3695  2048.66   34.336  1994.42   67.624  2104.60   69.753  446.184   7.5780  458.340   7.6093 -12.15546 10.73907 
1 1 1    7    8    5 o  189.408   1.8248  356.101   4.8421  324.941   8.7828  394.389   10.792  180.245   2.4364  198.571   2.7174 -18.32549 3.649669 
1 1 1    7    8    6 o  178.889   1.8837  306.897   4.5478  403.098   11.806  246.617   7.3974  200.749   2.9404  157.029   2.3554 43.72090 3.767491 
1 1 1    7    8    7 o  494.305   4.1499  2441.07   28.947  2568.16   60.927  2326.03   55.148  506.529   6.0142  482.082   5.7198 24.44745 8.299794 
1 1 1    7    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    8   10 o  878.463   14.189   0.0000   0.0000  ?   ?   7760.97  249.293  ?   ?   878.463   14.189      ?      ? 
1 1 1    7    8   11 o   78.276   2.2272   0.0000   0.0000  ?   ?    61.280   3.4867  ?   ?    78.276   2.2272      ?      ? 
1 1 1    7    8   12 o  151.429   1.5651  226.848   3.3084  257.486   7.5295  202.835   5.9013  160.448   2.3464  142.409   2.0720 18.03868 3.130260 
1 1 1    7    8   13 o   51.915   0.9767   27.002   0.7136   27.875   1.3670   26.047   1.4930   52.795   1.2947   51.034   1.4627 1.760830 1.953396 
1 1 1    7    8   14 o  408.845   3.6337  1665.66   20.890  1816.94   45.462  1537.04   38.649  425.911   5.3371  391.780   4.9325 34.13132 7.267309 
1 1 1    7    8   15 o  360.184   3.0875  1298.20   15.693  1278.07   30.099  1320.14   32.787  357.284   4.2123  363.084   4.5151 -5.799683 6.174909 
1 1 1    7    8   16 o  163.605   1.7632  266.821   4.0472  254.644   7.4465  281.318   8.8658  159.536   2.3338  167.673   2.6438 -8.136078 3.526497 
1 1 1    7    8   17 o  163.195   1.8879  267.037   4.3434  280.089   8.4756  253.317   8.9088  167.299   2.5331  159.090   2.7999 8.209045 3.775722 
1 1 1    7    8   18 o  359.565   3.2945  1295.22   16.736  1343.90   34.640  1249.72   32.382  366.079   4.7312  353.050   4.5860 13.02902 6.589067 
1 1 1    7    8   19 o  112.119   1.4233  124.326   2.2318  107.846   4.0028  145.094   5.0442  103.821   1.9277  120.417   2.0945 -16.59595 2.846579 
1 1 1    7    8   20 o  165.162   1.8016  273.049   4.2073  273.128   8.5094  272.972   8.3220  165.184   2.5757  165.140   2.5197 0.4386902E-01 3.603234 
1 1 1    7    8   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    8   22 o  198.584   2.0815  391.528   5.7920  442.678   12.927  350.005   10.494  210.218   3.0747  186.950   2.8066 23.26790 4.163014 
1 1 1    7    8   23 o   75.026   1.2615   56.241   1.3189   55.489   2.3900   57.167   2.9430   74.472   1.6046   75.580   1.9469 -1.107841 2.522982 
1 1 1    7    8   24 o  180.954   1.9563  327.935   5.0042  316.023   9.7966  340.374   10.230  177.597   2.7581  184.310   2.7751 -6.713348 3.912611 
1 1 1    7    8   25 o  144.467   1.7741  209.146   3.6235  208.567   7.3451  209.710   7.1516  144.265   2.5457  144.669   2.4717 -0.4034882 3.548242 
1 1 1    7    8   26 o  161.436   1.7082  261.151   3.8876  257.329   7.4004  265.381   8.1899  160.212   2.3096  162.660   2.5175 -2.448502 3.416425 
1 1 1    7    8   27 o  179.164   1.8895  320.786   4.7665  358.370   10.276  288.270   8.8904  188.891   2.7200  169.438   2.6235 19.45262 3.779064 
1 1 1    7    8   28 o   31.976   1.7661   10.265   0.7981   10.755   1.6404   9.7997   1.5544   32.719   2.5068   31.233   2.4884 1.485996 3.532206 
1 1 1    7    8   29 o  196.624   2.1039  390.182   5.7869  395.547   10.721  383.889   12.574  198.230   2.7042  195.018   3.2237 3.212326 4.207774 
1 1 1    7    8   30 o   57.262   1.2860   32.932   1.0387   36.369   2.1166   29.620   2.0398   60.205   1.7578   54.319   1.8776 5.885582 2.572057 
1 1 1    7    8   31 o   77.577   1.4325   60.448   1.5394   60.174   2.7525   60.795   3.4929   77.422   1.7776   77.731   2.2468 -0.3087463 2.864915 
1 1 1    7    8   32 f   62.960   1.3611   39.890   1.2071   40.514   2.3101   39.208   2.5283   63.494   1.8192   62.426   2.0250 1.067944 2.722121 
1 1 1    7    8   33 o   58.288   1.3581   34.045   1.1057   36.028   2.4730   32.440   1.9999   59.785   2.0682   56.792   1.7607 2.992947 2.716172 
1 1 1    7    8   34 o   79.196   1.3290   63.172   1.4832   61.965   2.8140   64.518   3.1365   78.426   1.7940   79.967   1.9611 -1.541374 2.657923 
1 1 1    7    8   35 f   13.798   3.6246   1.0756   1.0882   3.0781   2.0152  -1.2749   2.3654   16.859   5.3397   10.738   4.9029 6.120266 7.249214 
1 1 1    7    8   36 o   39.457   1.6027   15.776   0.8909   13.842   1.6835   17.950   1.8924   36.894   2.2815   42.021   2.2517 -5.127518 3.205498 
1 1 1    7    8   37 f   34.518   2.0059   11.838   0.9444   9.2467   1.5667   15.772   2.3777   30.016   2.6098   39.020   3.0468 -9.003979 4.011733 
1 1 1    7    8   38 o   53.307   1.8568   29.308   1.3930   29.083   2.6327   29.562   2.9583   53.180   2.4753   53.433   2.7683 -0.2521667 3.713524 
1 1 1    7    8   39 o   27.814   2.8221   8.3513   1.1043   8.1316   2.0736   8.6016   2.3624   27.538   3.7650   28.089   4.2051 -0.5513458 5.644292 
1 1 1    7    8   40 o   19.622   3.4054   4.5954   0.9627   5.8890   1.8862   3.2471   1.9661   22.744   4.3032   16.499   5.2791 6.244579 6.810768 
1 1 1    7    8   41 o   17.691   3.6424   3.7757   0.9688   4.9060   2.1412   2.8416   1.7695   19.935   5.2840   15.448   5.0148 4.487158 7.284837 
1 1 1    7    8   42 o   20.565   2.8845   4.8894   0.8208   6.3437   1.6988   3.5297   1.5882   24.023   3.5358   17.107   4.5584 6.916286 5.769001 
1 1 1    7    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9    1 o  218.963   1.9904  477.464   6.1341  519.287   13.259  441.455   11.416  227.845   2.9096  210.081   2.7169 17.76385 3.980886 
1 1 1    7    9    2 o   73.243   0.9854   49.897   0.9473   73.519   2.6696   36.904   1.4684   85.740   1.5568   60.747   1.2086 24.99268 1.970878 
1 1 1    7    9    3 f  516.363   8.9489   0.0000   0.0000  ?   ?   2673.00   92.418  ?   ?   516.363   8.9489      ?      ? 
1 1 1    7    9    4 o  331.380   2.9907  1098.65   14.011  1094.97   27.583  1102.45   28.474  330.819   4.1690  331.942   4.2891 -1.123627 5.981330 
1 1 1    7    9    5 o  304.479   2.6896  926.991   11.575  952.301   23.743  902.915   22.585  308.531   3.8478  300.427   3.7589 8.103790 5.379119 
1 1 1    7    9    6 o  170.549   1.7146  289.395   4.1141  263.584   7.6308  319.592   8.9272  162.341   2.3503  178.757   2.4970 -16.41597 3.429122 
1 1 1    7    9    7 o   67.933   1.0360   45.666   0.9715   49.972   2.2856   42.483   1.6896   70.689   1.6166   65.177   1.2962 5.511292 2.072091 
1 1 1    7    9    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9   11 o  140.337   1.4572  196.914   2.8914  202.248   5.8859  191.763   5.6832  142.204   2.0695  138.469   2.0521 3.734894 2.914498 
1 1 1    7    9   12 o  258.741   2.3361  669.696   8.5449  641.381   16.878  698.732   17.308  253.201   3.3328  264.280   3.2745 -11.08000 4.672267 
1 1 1    7    9   13 o  282.293   2.4942  796.994   9.9480  813.096   20.518  781.839   19.311  285.056   3.5989  279.530   3.4541 5.525635 4.988306 
1 1 1    7    9   14 o  358.358   3.1673  1283.62   16.010  1336.74   33.780  1235.75   30.434  365.381   4.6225  351.335   4.3312 14.04553 6.334617 
1 1 1    7    9   15 o  225.583   2.1322  506.400   6.7483  548.493   14.865  471.404   12.359  234.113   3.1748  217.054   2.8469 17.05873 4.264328 
1 1 1    7    9   16 o  231.597   2.2546  533.050   7.3195  487.188   13.314  589.049   16.257  220.625   3.0173  242.570   3.3510 -21.94501 4.509274 
1 1 1    7    9   17 o  133.588   1.7301  174.440   3.1982  231.656   7.5510  132.400   5.5480  152.149   2.4814  115.027   2.4116 37.12209 3.460267 
1 1 1    7    9   18 o  230.484   2.2408  532.209   7.2910  540.963   14.183  522.949   15.004  232.446   3.0509  228.521   3.2828 3.924759 4.481581 
1 1 1    7    9   19 o   14.425   2.6787   2.1734   0.5824   2.9768   1.0476   1.1674   1.3117   16.963   3.2047   11.887   4.2932 5.076409 5.357396 
1 1 1    7    9   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9   21 o  267.859   3.2345  722.564   11.448  732.982   18.991  706.753   28.825  270.478   3.5107  265.241   5.4336 5.236542 6.469099 
1 1 1    7    9   22 o  185.537   1.8049  343.096   4.7067  320.763   8.6999  369.420   10.254  179.000   2.4301  192.075   2.6694 -13.07547 3.609853 
1 1 1    7    9   23 o  221.714   2.0884  491.877   6.5411  520.148   13.569  465.564   12.629  227.854   2.9776  215.574   2.9291 12.28008 4.176817 
1 1 1    7    9   24 o   45.516   1.4589   20.716   0.9379   19.876   1.8063   21.624   1.9507   44.558   2.0270   46.474   2.0987 -1.916176 2.917740 
1 1 1    7    9   25 o  164.705   3.4533  272.419   11.376  272.419   11.376  ?   ?   164.705   3.4533  ?   ?       ?      ? 
1 1 1    7    9   26 o   85.170   1.2834   72.434   1.5411   78.038   3.2809   67.470   2.9061   88.264   1.8586   82.077   1.7704 6.187057 2.566797 
1 1 1    7    9   27 o   46.796   1.3788   21.967   0.9113   21.332   1.8555   22.579   1.7910   46.127   2.0113   47.464   1.8867 -1.336620 2.757661 
1 1 1    7    9   28 o   95.103   1.3084   89.712   1.7404   79.129   3.1242  103.022   3.9291   88.850   1.7581  101.355   1.9383 -12.50551 2.616863 
1 1 1    7    9   29 o   96.911   1.4308   93.881   1.9455   99.671   4.2670   89.030   3.5758   99.624   2.1416   94.198   1.8980 5.425491 2.861598 
1 1 1    7    9   30 o  105.522   1.4113  111.734   2.0944  109.987   3.9291  113.728   4.4851  104.667   1.8770  106.377   2.1081 -1.710396 2.822610 
1 1 1    7    9   31 o   23.280   2.2822   5.4715   0.7488   5.0289   1.4070   5.9750   1.6005   22.284   3.1569   24.276   3.2965 -1.992273 4.564320 
1 1 1    7    9   32 o   53.981   1.2583   29.262   0.9550   34.311   1.9999   24.647   1.8278   58.446   1.7109   49.517   1.8457 8.928486 2.516662 
1 1 1    7    9   33 o   68.024   1.3716   46.603   1.3193   47.684   2.6634   45.542   2.6143   68.807   1.9354   67.242   1.9439 1.564705 2.743126 
1 1 1    7    9   34 o   26.455   2.3537   7.4818   0.8147   5.0596   1.6527   9.8365   1.6067   21.791   3.9364   31.119   2.5815 -9.327442 4.707389 
1 1 1    7    9   35 o   35.868   1.7286   13.156   0.8567   17.366   1.8155   9.3942   1.6220   41.392   2.1931   30.345   2.6726 11.04702 3.457265 
1 1 1    7    9   36 o   32.055   2.3730   10.708   1.0640   8.7337   2.0859   12.764   2.1719   28.935   3.6045   35.174   3.0873 -6.239420 4.745926 
1 1 1    7    9   37 o   13.422   2.9832   1.5849   0.7664   3.2963   1.4223  -0.4147   1.6620   17.246   4.1646   9.5976   4.2724 7.648779 5.966328 
1 1 1    7    9   38 o   68.103   1.5685   47.534   1.5024   48.771   2.8631   46.169   3.1611   69.137   2.0706   67.070   2.3566 2.066658 3.137009 
1 1 1    7    9   39 o   27.321   2.7443   8.0876   1.0161   5.9627   1.8708   10.614   2.2241   23.085   4.2079   31.557   3.5240 -8.471363 5.488675 
1 1 1    7    9   40 o   21.008   3.3166   5.3367   0.9968   3.2164   2.2149   7.0717   1.8125   16.403   5.6107   25.613   3.5383 -9.209808 6.633217 
1 1 1    7    9   41 o   20.174   2.8950   4.8174   0.8674   8.2084   1.7756   1.5790   1.6957   27.697   3.2054   12.650   4.8217 15.04725 5.789912 
1 1 1    7    9   42 o   39.816   1.8289   16.712   1.0276   16.288   2.1105   17.114   2.0029   39.241   2.6891   40.390   2.4795 -1.148582 3.657748 
1 1 1    7   10    0 o  263.462   2.3159  690.108   8.5610  636.542   15.661  754.695   18.884  252.259   3.1042  274.665   3.4376 -22.40605 4.631701 
1 1 1    7   10    1 o  544.355   6.5805  2965.23   50.523  3116.85  106.844  2829.22   95.846  557.485   9.5827  531.226   9.0212 26.25879 13.16095 
1 1 1    7   10    2 o  193.763   1.8633  373.784   5.0681  400.275   11.108  351.556   9.3204  200.045   2.7765  187.481   2.4857 12.56461 3.726585 
1 1 1    7   10    3 o  623.414   7.2560  3893.84   63.824  4010.28  133.970  3787.90  121.897  632.242   10.595  614.585   9.9170 17.65674 14.51196 
1 1 1    7   10    4 o  534.267   6.2887  2850.38   47.314  3060.76  101.686  2667.31   88.486  552.596   9.2008  515.937   8.5753 36.65875 12.57733 
1 1 1    7   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10    6 o  317.075   2.8824  1005.36   12.920  967.842   25.307  1044.50   26.395  311.034   4.0682  323.116   4.0844 -12.08258 5.764773 
1 1 1    7   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10    9 o  407.204   3.3847  1652.04   19.392  1536.16   36.038  1787.05   41.985  391.821   4.5987  422.587   4.9676 -30.76645 6.769454 
1 1 1    7   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10   11 o  355.904   3.1401  1265.90   15.773  1311.39   33.067  1224.42   30.158  362.002   4.5672  349.806   4.3107 12.19678 6.280232 
1 1 1    7   10   12 o  302.637   2.7394  916.564   11.723  936.889   23.488  896.314   23.402  305.989   3.8381  299.286   3.9097 6.702850 5.478791 
1 1 1    7   10   13 o  104.184   1.2521  107.769   1.8204  116.982   4.1134  100.454   3.2655  108.147   1.9018  100.220   1.6292 7.927765 2.504184 
1 1 1    7   10   14 o  101.336   1.2464   98.864   1.7102  127.559   4.3899   80.551   2.8017  112.928   1.9437   89.743   1.5609 23.18505 2.492857 
1 1 1    7   10   15 o   52.413   1.0277   26.513   0.7375   35.835   1.8309   20.226   1.2349   59.857   1.5294   44.970   1.3731 14.88663 2.055346 
1 1 1    7   10   16 o  265.267   2.5592  703.126   9.5798  747.282   20.186  663.244   18.232  273.168   3.6948  257.365   3.5421 15.80298 5.118409 
1 1 1    7   10   17 o  132.802   1.6010  173.921   2.9623  204.653   6.8291  150.377   5.2316  143.009   2.3876  122.595   2.1337 20.41349 3.202094 
1 1 1    7   10   18 o   33.591   1.4271   11.763   0.6392   15.640   1.2411   7.6462   1.3179   39.540   1.5694   27.641   2.3839 11.89910 2.854130 
1 1 1    7   10   19 o  219.927   2.1025  482.719   6.5192  445.483   12.291  524.777   13.882  210.931   2.9135  228.923   3.0321 -17.99202 4.205038 
1 1 1    7   10   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10   21 o  258.367   2.3354  666.370   8.4791  633.378   15.707  705.073   18.426  251.467   3.1231  265.267   3.4731 -13.80005 4.670762 
1 1 1    7   10   22 o  163.354   1.7647  267.006   4.0747  257.934   7.9473  276.550   8.3620  160.510   2.4756  166.198   2.5157 -5.688293 3.529499 
1 1 1    7   10   23 o  217.622   2.2023  473.224   6.7597  513.414   14.331  437.342   12.795  226.334   3.1659  208.910   3.0623 17.42477 4.404584 
1 1 1    7   10   24 o  282.646   2.6501  802.016   10.591  776.576   20.991  827.922   21.375  278.115   3.7738  287.177   3.7216 -9.062744 5.300149 
1 1 1    7   10   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10   26 o   88.874   1.2780   79.334   1.5995   84.431   3.1212   73.977   3.2809   91.819   1.6996   85.930   1.9091 5.888695 2.556018 
1 1 1    7   10   27 o  197.719   2.0883  392.980   5.8352  405.688   12.008  380.968   11.351  200.812   2.9900  194.626   2.9161 6.185852 4.176558 
1 1 1    7   10   28 o  101.358   1.5089  103.772   2.1186  109.256   3.8676   97.130   4.6848  104.383   1.8526   98.333   2.3821 6.049881 3.017718 
1 1 1    7   10   29 o  154.031   1.8912  238.639   4.1136  219.503   7.9657  259.074   8.5064  147.643   2.6976  160.419   2.6513 -12.77577 3.782397 
1 1 1    7   10   30 o   90.679   1.3309   82.436   1.7030   74.388   3.2747   91.155   3.5482   86.071   1.9023   95.287   1.8618 -9.215881 2.661827 
1 1 1    7   10   31 o   40.738   1.6843   16.787   0.9646   14.767   1.9354   18.794   1.9231   38.265   2.5289   43.210   2.2252 -4.944996 3.368512 
1 1 1    7   10   32 f   94.066   1.3372   89.129   1.7748   95.106   3.5236   83.064   3.5758   97.271   1.8112   90.862   1.9677 6.408691 2.674400 
1 1 1    7   10   33 o   42.589   1.6203   18.090   0.9517   16.555   1.6466   20.192   2.2548   40.523   2.0317   44.655   2.5247 -4.132385 3.240687 
1 1 1    7   10   34 o   56.781   1.7057   32.739   1.3564   32.201   2.9307   33.202   2.5252   56.280   2.6037   57.281   2.2042 -1.001278 3.411391 
1 1 1    7   10   35 o   51.646   1.5161   27.104   1.0604   27.510   1.8248   26.542   2.5313   52.221   1.7472   51.070   2.4783 1.150890 3.032224 
1 1 1    7   10   36 o   52.045   1.5319   27.255   1.1055   25.270   1.9446   29.869   2.5620   49.950   1.9465   54.141   2.3661 -4.191360 3.063885 
1 1 1    7   10   37 o   22.471   3.1537   5.5638   0.9823   8.0486   2.1320   3.4406   1.8217   27.536   3.8713   17.406   4.9797 10.13030 6.307441 
1 1 1    7   10   38 o   70.929   1.5257   51.718   1.5075   54.666   2.8047   48.292   3.2594   73.293   1.9134   68.565   2.3769 4.727783 3.051315 
1 1 1    7   10   39 o   14.892   3.7253   2.0400   1.0459   0.2304   1.8524   4.3868   2.4023   10.836   4.6789   18.948   5.7982 -8.112061 7.450575 
1 1 1    7   10   40 o   37.950   1.8117   14.922   0.9674   16.997   2.0951   13.142   1.7971   40.367   2.5951   35.532   2.5289 4.835075 3.623472 
1 1 1    7   10   41 o   16.445   3.6383   3.2012   1.0420   1.4162   2.3470   4.6264   1.8739   13.240   5.4670   19.650   4.8022 -6.410879 7.276643 
1 1 1    7   10   42 o   17.439   3.2960   3.6902   0.8503   4.8937   1.7725   2.5805   1.6343   20.237   4.4975   14.641   4.8196 5.596231 6.592069 
1 1 1    7   11    0 o  452.927   5.4256  2055.47   34.736  2137.65   69.725  1973.89   69.221  461.963   7.5466  443.890   7.7971 18.07291 10.85111 
1 1 1    7   11    1 o  340.262   4.2591  1158.21   20.482  1106.73   39.924  1212.45   42.062  332.503   6.0035  348.020   6.0430 -15.51746 8.518220 
1 1 1    7   11    2 o  324.501   2.8252  1052.43   12.953  1099.95   26.812  1008.02   25.058  331.579   4.0431  317.423   3.9471 14.15540 5.650393 
1 1 1    7   11    3 o  143.444   1.4368  204.138   2.8908  229.979   6.4143  182.938   5.2623  151.641   2.1150  135.247   1.9454 16.39394 2.873648 
1 1 1    7   11    4 f  559.004   6.7935  3129.81   53.654  3024.66  103.834  3242.25  111.022  549.319   9.4511  568.690   9.7612 -19.37067 13.58694 
1 1 1    7   11    5 o  325.671   2.9251  1057.70   13.425  989.328   25.243  1135.38   28.677  314.469   4.0135  336.873   4.2564 -22.40405 5.850216 
1 1 1    7   11    6 o  287.635   3.7588  828.948   15.262  768.906   30.468  889.208   30.579  277.179   5.4961  298.091   5.1291 -20.91159 7.517620 
1 1 1    7   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   11    8 o  296.513   5.1351   0.0000   0.0000  ?   ?   879.854   30.453  ?   ?   296.513   5.1351      ?      ? 
1 1 1    7   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   11   10 o  228.092   2.1383  520.420   6.8974  516.815   13.802  524.021   13.787  227.303   3.0361  228.882   3.0118 -1.579895 4.276606 
1 1 1    7   11   11 o  282.937   2.6149  800.993   10.462  781.909   20.847  820.217   21.000  279.553   3.7286  286.321   3.6672 -6.768585 5.229802 
1 1 1    7   11   12 o  437.899   3.7305  1919.70   23.095  1952.14   47.060  1888.44   45.352  441.524   5.3293  434.273   5.2216 7.250824 7.460959 
1 1 1    7   11   13 o  234.723   2.2356  550.388   7.4058  575.370   15.554  527.680   14.137  239.795   3.2431  229.650   3.0780 10.14572 4.471220 
1 1 1    7   11   14 o  324.337   2.8812  1045.60   13.113  1165.12   28.984  946.848   23.946  341.126   4.2483  307.548   3.8931 33.57822 5.762331 
1 1 1    7   11   15 o  149.425   1.5395  223.320   3.2525  216.008   6.4051  230.864   6.6079  146.941   2.1795  151.910   2.1749 -4.969131 3.079046 
1 1 1    7   11   16 o  272.322   2.6533  741.097   10.198  807.355   21.409  680.828   19.473  283.917   3.7702  260.726   3.7345 23.19092 5.306688 
1 1 1    7   11   17 o  222.498   2.1805  494.603   6.8364  475.149   12.896  516.550   14.549  217.862   2.9597  227.134   3.2027 -9.272354 4.360908 
1 1 1    7   11   18 o  246.242   2.4753  606.876   8.6023  593.968   16.490  620.952   17.983  243.520   3.3859  248.963   3.6117 -5.442856 4.950580 
1 1 1    7   11   19 o  160.152   1.7771  255.683   4.0012  240.476   7.4127  273.518   8.6938  155.006   2.3911  165.298   2.6297 -10.29163 3.554278 
1 1 1    7   11   20 o   65.718   1.5262   43.759   1.3920   37.168   2.9307   49.720   2.6511   60.941   2.4045   70.495   1.8804 -9.554260 3.052474 
1 1 1    7   11   21 o  151.394   1.6168  229.539   3.4583  235.502   6.8168  223.399   7.0195  153.394   2.2220  149.393   2.3493 4.001495 3.233665 
1 1 1    7   11   22 o  151.299   1.6561  228.529   3.5320  243.195   7.5203  215.541   6.6601  155.859   2.4125  146.739   2.2694 9.119247 3.312140 
1 1 1    7   11   23 o  110.371   1.3906  121.928   2.1703  118.923   4.3131  124.972   4.3684  109.002   1.9785  111.740   1.9547 -2.738907 2.781210 
1 1 1    7   11   24 o  164.898   1.7769  272.303   4.1421  280.777   8.4695  264.192   8.1070  167.406   2.5296  162.390   2.4962 5.015594 3.553846 
1 1 1    7   11   25 f   12.676   3.1628   1.4009   0.6922   1.5299   1.6282   1.3056   1.2042   13.376   4.7878   11.977   4.1340 1.398739 6.325572 
1 1 1    7   11   26 o   77.753   1.2547   60.086   1.3694   53.354   2.5037   68.214   3.0228   72.987   1.7152   82.518   1.8316 -9.530945 2.509304 
1 1 1    7   11   27 o   51.364   1.2824   26.443   0.9270   26.428   1.7541   26.459   1.9661   51.356   1.7078   51.372   1.9136 -0.1641083E-01 2.564815 
1 1 1    7   11   28 o   10.490   2.7749   0.8329   0.5571   0.9554   1.0844   0.7035   1.1459   10.729   3.9007   10.250   3.9478 0.4799738 5.549858 
1 1 1    7   11   29 o   76.904   1.2986   59.333   1.4121   60.122   2.8631   58.565   2.7863   77.407   1.8494   76.401   1.8235 1.005608 2.597172 
1 1 1    7   11   30 o   58.894   1.3357   34.730   1.1097   31.678   2.1074   38.123   2.3439   56.171   1.8759   61.617   1.9020 -5.446201 2.671444 
1 1 1    7   11   31 o   15.790   3.3223   2.5233   0.7801   1.8647   1.3363   3.4468   1.8739   13.598   4.3524   17.983   5.0206 -4.384876 6.644568 
1 1 1    7   11   32 o   84.252   1.5155   71.273   1.7841   68.764   3.2410   74.345   3.9690   82.661   1.9604   85.844   2.3118 -3.183372 3.031072 
1 1 1    7   11   33 o   53.445   1.5438   29.023   1.1528   31.215   2.1811   26.567   2.4453   55.649   1.9597   51.241   2.3861 4.407600 3.087692 
1 1 1    7   11   34 o   31.636   2.0988   10.090   0.9263   8.5739   1.6435   12.048   2.1228   28.982   2.8354   34.290   3.0953 -5.307291 4.197672 
1 1 1    7   11   35 o   26.687   2.5817   7.3878   0.9679   8.7490   2.0459   6.1655   1.8371   29.051   3.5213   24.323   3.7764 4.728134 5.163382 
1 1 1    7   11   36 o   20.104   2.9315   4.3790   0.7905   4.4974   1.3609   4.2148   1.8862   20.825   3.2675   19.384   4.8681 1.441050 5.863055 
1 1 1    7   11   37 o   20.438   2.9396   4.6071   0.8181   4.4452   1.5575   4.7862   1.7234   20.114   4.0138   20.762   4.2959 -0.6476440 5.879202 
1 1 1    7   11   38 o   70.323   1.5160   50.509   1.5056   54.752   3.0996   46.501   2.9276   73.213   2.1169   67.434   2.1707 5.778397 3.032030 
1 1 1    7   11   39 f   40.248   1.7000   16.728   0.9673   16.386   1.8954   17.083   1.9753   39.843   2.3786   40.654   2.4294 -0.8115997 3.399969 
1 1 1    7   11   40 o   50.942   1.6257   27.000   1.1619   23.553   2.3470   30.379   2.3009   47.575   2.4666   54.310   2.1183 -6.734787 3.251407 
1 1 1    7   11   41 o   11.197   3.6172   0.0574   0.9665  -0.0123   1.3363   0.2396   3.4929   8.9442   3.9181   13.449   6.0816 -4.505070 7.234485 
1 1 1    7   11   42 f   50.987   1.6884   27.195   1.2163   28.975   2.5037   25.513   2.3654   52.616   2.3792   49.357   2.3963 3.259270 3.376770 
1 1 1    7   12    0 o  248.163   2.2827  609.865   7.9112  685.867   17.944  549.934   14.150  261.849   3.4263  234.478   3.0173 27.37111 4.565474 
1 1 1    7   12    1 o  236.061   2.1728  557.360   7.2533  550.984   14.395  563.834   14.620  234.701   3.0668  237.422   3.0788 -2.720856 4.345594 
1 1 1    7   12    2 o  201.262   1.8754  405.239   5.3360  415.712   10.638  394.699   10.706  203.872   2.6091  198.651   2.6946 5.220428 3.750788 
1 1 1    7   12    3 o  135.996   1.3940  177.070   2.5557  141.312   4.1472  234.495   6.6601  118.870   1.7444  153.123   2.1748 -34.25277 2.787937 
1 1 1    7   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12    9 o  158.115   2.2242  249.274   4.9589  225.697   9.3819  275.709   10.519  150.210   3.1229  166.020   3.1679 -15.80975 4.448365 
1 1 1    7   12   10 o  182.418   1.8543  332.678   4.7775  338.298   9.8949  327.432   9.2375  183.906   2.6902  180.930   2.5528 2.975220 3.708629 
1 1 1    7   12   11 o   79.647   1.1297   63.320   1.2494   64.567   2.8262   62.331   2.2395   80.348   1.7587   78.946   1.4184 1.401917 2.259405 
1 1 1    7   12   12 o  367.250   3.2643  1350.07   16.951  1330.73   33.442  1369.96   34.376  364.585   4.5863  369.915   4.6464 -5.329803 6.528646 
1 1 1    7   12   13 o  365.658   3.1490  1336.19   16.249  1408.71   34.194  1270.52   30.963  375.084   4.5582  356.233   4.3458 18.85110 6.297927 
1 1 1    7   12   14 o  259.358   2.2891  673.466   8.3916  692.379   16.675  654.305   16.893  263.030   3.1698  255.687   3.3034 7.342804 4.578218 
1 1 1    7   12   15 o  195.879   1.9760  383.980   5.4728  384.507   11.078  383.465   10.816  196.010   2.8258  195.748   2.7629 0.2621765 3.952024 
1 1 1    7   12   16 o  282.632   2.6910  799.019   10.742  853.668   22.324  748.333   20.705  291.931   3.8235  273.332   3.7876 18.59946 5.381924 
1 1 1    7   12   17 o   74.201   1.2193   54.462   1.2664   65.735   2.8355   45.364   2.2886   81.061   1.7490   67.340   1.6993 13.72047 2.438550 
1 1 1    7   12   18 o  325.435   2.9831  1059.99   13.704  1008.53   26.189  1116.47   28.745  317.182   4.1283  333.689   4.3071 -16.50647 5.966112 
1 1 1    7   12   19 o  349.850   6.0233   0.0000   0.0000  ?   ?   1230.50   42.145  ?   ?   349.850   6.0233      ?      ? 
1 1 1    7   12   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12   21 o  130.383   1.4886  168.402   2.6821  156.690   4.6787  184.135   6.2853  125.136   1.8694  135.630   2.3171 -10.49393 2.977184 
1 1 1    7   12   22 o  105.217   1.4009  109.913   2.0662   99.201   3.7540  123.027   4.5957   99.564   1.8852  110.870   2.0726 -11.30566 2.801712 
1 1 1    7   12   23 f  150.780   1.6302  227.164   3.4648  217.467   6.5464  238.068   7.3605  147.376   2.2210  154.184   2.3869 -6.807724 3.260410 
1 1 1    7   12   24 o  131.519   1.6792  169.734   3.0645  138.704   5.3299  211.710   7.2100  117.677   2.2646  145.361   2.4800 -27.68393 3.358441 
1 1 1    7   12   25 o   24.419   2.4757   6.1275   0.8216   7.4588   1.6681   4.8353   1.6189   27.252   3.0605   21.585   3.8924 5.667183 4.951470 
1 1 1    7   12   26 o  174.396   1.8352  305.737   4.5166  327.340   9.0071  284.009   9.0593  180.609   2.4935  168.182   2.6933 12.42688 3.670369 
1 1 1    7   12   27 o   70.609   1.1668   50.029   1.1626   52.869   2.2979   47.121   2.3531   72.646   1.5815   68.572   1.7158 4.073364 2.333518 
1 1 1    7   12   28 o  124.170   1.5133  154.719   2.6518  170.732   5.4682  139.641   5.1487  130.415   2.0964  117.925   2.1830 12.49003 3.026664 
1 1 1    7   12   29 o   57.153   1.3079   32.599   1.0516   28.450   1.9569   37.420   2.2733   53.244   1.8376   61.061   1.8615 -7.816963 2.615709 
1 1 1    7   12   30 o   76.514   1.2698   58.824   1.3707   53.278   2.7064   64.515   2.7771   72.846   1.8576   80.182   1.7317 -7.335999 2.539626 
1 1 1    7   12   31 o   96.395   1.3874   93.508   1.8863   95.422   3.6465   91.456   3.9076   97.442   1.8711   95.348   2.0491 2.093544 2.774858 
1 1 1    7   12   32 o   11.467   3.1430   0.2243   0.8246   2.1658   1.7603  -1.4868   1.5514   14.806   5.0018   8.1279   3.8073 6.677932 6.286025 
1 1 1    7   12   33 o   70.767   1.4071   50.507   1.3863   50.571   3.0874   50.454   2.5160   70.746   2.1820   70.787   1.7771 -0.4120636E-01 2.814129 
1 1 1    7   12   34 o   25.256   2.0513   6.5589   0.7236   6.9704   1.3609   6.0918   1.5452   26.162   2.6009   24.350   3.1729 1.811460 4.102664 
1 1 1    7   12   35 o   67.913   1.3852   46.669   1.3302   45.911   2.6696   47.422   2.6511   67.354   1.9818   68.472   1.9359 -1.118294 2.770404 
1 1 1    7   12   36 o   18.688   3.2301   3.9221   0.9040   2.2333   2.0275   5.2808   1.6312   14.919   5.3426   22.457   3.6319 -7.538252 6.460172 
1 1 1    7   12   37 o   48.734   1.4825   24.181   1.0172   23.860   1.9231   24.542   2.1596   48.437   1.9851   49.030   2.2023 -0.5929031 2.964960 
1 1 1    7   12   38 o   11.673   3.5715  -0.0326   1.0967   1.0721   1.7449  -1.9016   2.9522   12.059   4.8114   11.287   5.2794 0.7719088 7.142974 
1 1 1    7   12   39 o   11.851   3.3873   0.6812   0.9491  -0.7465   1.9814   1.9937   1.8217   9.9100   4.5139   13.792   5.0517 -3.881737 6.774548 
1 1 1    7   12   40 o   42.715   1.8738   19.128   1.1292   21.218   2.3378   17.176   2.1842   45.010   2.5970   40.420   2.7019 4.589493 3.747581 
1 1 1    7   12   41 o   22.523   3.4916   6.1098   1.0799   7.8121   2.3869   4.7032   1.9722   25.513   4.8529   19.533   5.0215 5.979725 6.983236 
1 1 1    7   12   42 o   18.184   3.7800   4.3276   1.1176   5.3330   1.7050   2.4146   3.2440   21.354   4.1399   15.014   6.3257 6.339888 7.559958 
1 1 1    7   13    0 o   94.067   1.0352   88.176   1.3721   77.961   2.5897   99.686   2.9184   88.293   1.4665   99.840   1.4615 -11.54711 2.070458 
1 1 1    7   13    1 o  274.150   3.4031  751.810   18.659  751.810   18.659  ?   ?   274.150   3.4031  ?   ?       ?      ? 
1 1 1    7   13    2 o  267.796   2.3538  712.260   8.8370  651.171   16.085  786.742   19.612  255.147   3.1521  280.444   3.4965 -25.29680 4.707596 
1 1 1    7   13    3 o  406.665   4.9958  1652.71   28.626  1721.14   60.915  1592.04   54.006  414.568   7.3468  398.761   6.7717 15.80710 9.991522 
1 1 1    7   13    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   13    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   13    7 f  507.887   8.4251   0.0000   0.0000  ?   ?   2584.70   85.580  ?   ?   507.887   8.4251      ?      ? 
1 1 1    7   13    8 o  476.037   8.0066   0.0000   0.0000  ?   ?   2270.41   76.229  ?   ?   476.037   8.0066      ?      ? 
1 1 1    7   13    9 o   30.785   1.1697   9.3359   0.4928   10.448   1.1950   8.5555   0.8387   32.321   1.8486   29.249   1.4337 3.072515 2.339407 
1 1 1    7   13   10 f  220.729   2.0267  481.576   6.2472  556.068   14.220  423.208   11.142  235.768   3.0157  205.690   2.7085 30.07825 4.053454 
1 1 1    7   13   11 o  175.404   1.7545  307.747   4.3498  308.524   8.8719  307.000   8.5340  175.620   2.5259  175.188   2.4357 0.4322357 3.508924 
1 1 1    7   13   12 o  333.646   2.9265  1113.03   13.793  1164.27   28.643  1065.44   26.604  341.038   4.1994  326.253   4.0771 14.78540 5.853048 
1 1 1    7   13   13 o  215.927   2.0220  465.777   6.1607  447.937   11.747  485.449   12.955  211.589   2.7760  220.264   2.9407 -8.674500 4.043978 
1 1 1    7   13   14 o  159.744   1.7061  255.116   3.8515  243.656   7.4926  267.239   7.9258  156.055   2.4006  163.433   2.4248 -7.377167 3.412116 
1 1 1    7   13   15 o  585.835   4.9238  3446.97   40.759  3642.31   84.050  3263.04   79.135  601.927   6.9817  569.743   6.9448 32.18433 9.847561 
1 1 1    7   13   16 o  181.588   1.8666  330.056   4.7747  330.750   9.0900  329.287   10.058  181.797   2.5001  181.379   2.7726 0.4179535 3.733281 
1 1 1    7   13   17 o  217.153   3.1059   0.0000   0.0000  ?   ?   472.169   13.489  ?   ?   217.153   3.1059      ?      ? 
1 1 1    7   13   18 o  173.130   1.9070  298.924   4.6515  276.022   8.7183  325.119   9.9717  166.053   2.6252  180.207   2.7667 -14.15376 3.813957 
1 1 1    7   13   19 o  230.505   4.7312   0.0000   0.0000  ?   ?   533.013   21.811  ?   ?   230.505   4.7312      ?      ? 
1 1 1    7   13   20 o   60.734   1.2461   36.893   1.0635   36.723   1.9937   37.088   2.2794   60.586   1.6454   60.883   1.8720 -0.2968750 2.492297 
1 1 1    7   13   21 o  154.678   1.6442  239.608   3.5903  260.392   7.2960  219.473   7.0687  161.289   2.2618  148.066   2.3870 13.22221 3.288370 
1 1 1    7   13   22 o  130.301   1.5923  169.720   2.9251  164.705   5.5480  175.313   6.1870  128.273   2.1626  132.328   2.3377 -4.055008 3.184624 
1 1 1    7   13   23 o  174.740   1.8743  306.273   4.6180  314.622   8.9334  297.339   9.5601  177.224   2.5204  172.256   2.7750 4.967773 3.748682 
1 1 1    7   13   24 o  139.744   1.6361  195.462   3.2306  204.666   6.6785  186.839   6.2577  142.924   2.3364  136.563   2.2911 6.361282 3.272295 
1 1 1    7   13   25 o  214.816   2.2397  463.795   6.7712  465.073   12.829  462.366   14.340  215.189   2.9808  214.443   3.3436 0.7466278 4.479351 
1 1 1    7   13   26 o   15.357   3.0079   2.4582   0.6767   2.6880   1.2442   2.1842   1.4838   16.002   3.9144   14.712   4.5681 1.290687 6.015780 
1 1 1    7   13   27 o   92.729   1.2698   86.359   1.6531   88.713   3.1212   83.709   3.5144   94.092   1.6586   91.367   1.9232 2.724434 2.539603 
1 1 1    7   13   28 o   62.781   1.2592   39.562   1.1163   38.222   2.2733   40.854   2.1934   61.729   1.8413   63.832   1.7181 -2.103180 2.518408 
1 1 1    7   13   29 o   76.355   1.2982   58.656   1.3922   68.524   2.8600   49.296   2.7126   82.643   1.7303   70.067   1.9357 12.57612 2.596344 
1 1 1    7   13   30 o   13.470   3.3616   1.6435   0.7951   1.6435   1.4715   1.6435   1.7295   13.243   4.5699   13.696   4.9314 -0.4529190 6.723289 
1 1 1    7   13   31 o   30.081   2.2228   9.1378   0.9250   6.4881   1.6927   12.331   2.0398   25.265   3.3499   34.898   2.9226 -9.633001 4.445583 
1 1 1    7   13   32 o   86.826   1.3652   75.739   1.6562   74.087   3.0198   77.746   3.6680   85.830   1.7592   87.822   2.0883 -1.992180 2.730490 
1 1 1    7   13   33 o   45.581   1.5999   21.200   1.0167   18.699   2.1381   23.467   1.9384   42.940   2.4896   48.221   2.0099 -5.280884 3.199703 
1 1 1    7   13   34 o   40.277   1.8742   16.541   1.0675   16.484   2.1412   16.598   2.1289   40.204   2.6629   40.350   2.6380 -0.1456604 3.748368 
1 1 1    7   13   35 o   30.194   1.8486   9.1976   0.7698   8.4265   1.3332   10.251   1.8217   28.785   2.3159   31.604   2.8821 -2.819416 3.697243 
1 1 1    7   13   36 o   45.006   1.5875   20.637   1.0006   20.684   1.8555   20.582   2.1719   45.128   2.0558   44.884   2.4194 0.2435951 3.174913 
1 1 1    7   13   37 o   34.611   2.1133   12.451   1.0284   14.497   2.1381   10.555   1.9814   37.406   2.8580   31.815   3.1140 5.590960 4.226688 
1 1 1    7   13   38 o   28.390   2.3517   8.5019   0.9390   8.1654   1.9630   8.8105   1.8002   27.757   3.5360   29.022   3.1014 -1.265221 4.703420 
1 1 1    7   13   39 o   9.8308   3.1260  -0.4789   0.9159  -0.1413   1.8647  -0.8049   1.8002   10.314   4.5652   9.3474   4.2717 0.9667816 6.252076 
1 1 1    7   13   40 o   50.067   1.6698   26.198   1.1719   22.195   2.3316   30.244   2.3562   46.058   2.5312   54.075   2.1786 -8.017109 3.339673 
1 1 1    7   13   41 o   11.074   3.3073   0.6593   0.8947   1.0414   1.7879   0.2765   1.7910   11.661   4.7864   10.487   4.5653 1.173239 6.614543 
1 1 1    7   13   42 o   21.134   4.5907   6.3172   1.4883   4.6080   2.6020   8.6016   3.4775   18.205   6.0813   24.063   6.8788 -5.857943 9.181494 
1 1 1    7   14    0 o  367.713   6.4763  1353.64   47.628  1353.64   47.628  ?   ?   367.713   6.4763  ?   ?       ?      ? 
1 1 1    7   14    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   14    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   14    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   14    7 o  161.317   3.0698   0.0000   0.0000  ?   ?   260.303   9.9041  ?   ?   161.317   3.0698      ?      ? 
1 1 1    7   14    8 o  360.081   3.1138  1296.86   15.842  1318.66   32.646  1276.31   30.775  363.014   4.4965  357.148   4.3085 5.866516 6.227501 
1 1 1    7   14    9 o  480.875   4.0448  2309.59   27.424  2188.71   51.834  2445.41   58.236  467.565   5.5430  494.186   5.8921 -26.62149 8.089573 
1 1 1    7   14   10 o  271.886   2.5182  739.541   9.6787  732.490   19.000  746.861   19.728  270.568   3.5112  273.204   3.6106 -2.636749 5.036323 
1 1 1    7   14   11 o  270.379   2.4129  720.907   9.0547  830.459   21.145  638.859   15.836  288.069   3.6700  252.688   3.1335 35.38155 4.825799 
1 1 1    7   14   12 o  139.124   1.3916  192.449   2.7204  212.395   5.9566  175.681   5.0074  145.718   2.0439  132.530   1.8891 13.18855 2.783216 
1 1 1    7   14   13 o  325.220   2.8001  1056.45   12.846  996.436   24.361  1123.41   27.175  315.482   3.8609  334.959   4.0564 -19.47726 5.600125 
1 1 1    7   14   14 o   91.372   1.2099   83.441   1.5621   80.108   3.0290   86.990   3.2256   89.491   1.6924   93.254   1.7295 -3.763824 2.419729 
1 1 1    7   14   15 o  129.865   1.4575  168.404   2.6720  155.372   5.1179  182.639   5.5910  124.619   2.0534  135.111   2.0690 -10.49268 2.915064 
1 1 1    7   14   16 o  234.130   2.2711  548.474   7.5138  580.534   15.452  518.129   14.626  240.786   3.2087  227.475   3.2148 13.31009 4.542104 
1 1 1    7   14   17 o   72.362   1.2099   52.562   1.2314   56.076   2.3869   48.817   2.5436   74.871   1.5940   69.853   1.8207 5.017754 2.419899 
1 1 1    7   14   18 o  384.706   3.4217  1484.92   18.612  1441.34   36.707  1529.73   37.755  378.982   4.8429  390.431   4.8350 -11.44910 6.843323 
1 1 1    7   14   19 o  121.322   2.7271   0.0000   0.0000  ?   ?   147.345   6.6171  ?   ?   121.322   2.7271      ?      ? 
1 1 1    7   14   20 o  161.819   1.6819  260.823   3.8280  284.839   8.3159  240.338   7.0932  168.682   2.4650  154.957   2.2888 13.72462 3.363713 
1 1 1    7   14   21 o  120.819   1.5344  146.301   2.6157  158.911   5.2623  133.838   5.2009  126.007   2.0881  115.632   2.2489 10.37523 3.068846 
1 1 1    7   14   22 o  305.962   2.9434  938.403   12.658  917.243   23.630  962.813   27.261  302.326   3.9080  309.599   4.4026 -7.272247 5.886896 
1 1 1    7   14   23 o  137.507   1.6705  189.451   3.2469  194.147   6.4451  184.682   6.5434  139.229   2.3145  135.784   2.4095 3.444916 3.341058 
1 1 1    7   14   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   14   25 o   78.024   1.1665   61.011   1.2824   61.968   2.4576   59.965   2.6819   78.671   1.5620   77.378   1.7330 1.293037 2.332994 
1 1 1    7   14   26 o  148.121   1.8325  220.868   3.8125  228.059   7.2315  212.850   8.0640  150.724   2.3989  145.517   2.7708 5.206619 3.664989 
1 1 1    7   14   27 f   33.566   1.5270   11.378   0.7186   9.9533   1.4653   12.749   1.4100   31.482   2.3273   35.651   1.9776 -4.168854 3.054041 
1 1 1    7   14   28 f   81.600   1.3056   66.721   1.5050   70.843   3.1181   62.875   2.9092   84.032   1.8553   79.167   1.8374 4.864609 2.611134 
1 1 1    7   14   29 o   14.763   3.2224   2.1198   0.7932   0.9339   1.6097   3.2717   1.5636   11.972   4.6650   17.554   4.4467 -5.582138 6.444820 
1 1 1    7   14   30 o   18.675   2.5230   3.8130   0.6504   6.0856   1.3148   1.5882   1.2872   24.556   2.6772   12.794   4.2772 11.76153 5.045969 
1 1 1    7   14   31 o   11.654   3.0714   0.2978   0.8221  -1.8739   1.7080   2.3132   1.5852   8.3058   3.9143   15.003   4.7341 -6.697297 6.142758 
1 1 1    7   14   32 o   77.024   1.4197   59.913   1.5405   66.595   3.1058   53.336   3.0566   81.323   1.9095   72.726   2.1015 8.597466 2.839469 
1 1 1    7   14   33 o   55.223   1.4523   30.651   1.0857   29.934   1.8432   31.678   2.6419   54.529   1.6901   55.918   2.3623 -1.389202 2.904657 
1 1 1    7   14   34 o   70.888   1.4858   50.632   1.4412   49.232   2.4914   52.553   3.4191   69.853   1.7833   71.923   2.3769 -2.069855 2.971537 
1 1 1    7   14   35 o   46.918   1.7829   22.372   1.1782   19.873   2.2088   25.230   2.5252   44.129   2.5027   49.707   2.5400 -5.578804 3.565824 
1 1 1    7   14   36 o   28.581   2.5530   8.5933   1.0273   9.6737   2.0890   7.5479   2.0214   30.417   3.4339   26.745   3.7789 3.671959 5.106053 
1 1 1    7   14   37 o   35.605   1.8490   13.179   0.9028   13.892   1.6159   12.276   2.0459   36.867   2.1915   34.343   2.9787 2.523396 3.698013 
1 1 1    7   14   38 o   22.051   3.2541   5.4290   0.9721   4.0765   1.7142   7.2008   2.2456   18.876   4.5805   25.226   4.6234 -6.349701 6.508254 
1 1 1    7   14   39 o   41.070   1.7755   17.496   1.0303   16.727   1.9937   18.318   2.1320   40.154   2.4826   41.986   2.5389 -1.831886 3.550942 
1 1 1    7   14   40 o   41.559   1.9262   18.140   1.1300   16.638   2.1688   19.774   2.3593   39.763   2.7272   43.355   2.7209 -3.591209 3.852388 
1 1 1    7   14   41 o   27.863   2.5932   8.5166   0.9532   12.758   2.2026   5.2808   1.6804   34.349   3.2062   21.377   4.0766 12.97204 5.186384 
1 1 1    7   15    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15    4 o  215.712   1.9913  465.185   6.0651  458.376   11.698  472.516   12.595  214.074   2.7323  217.349   2.8975 -3.274063 3.982533 
1 1 1    7   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15    6 o  113.783   1.8575  129.369   2.9862  121.777   5.7938  137.444   6.1624  110.341   2.6254  117.225   2.6285 -6.883240 3.715043 
1 1 1    7   15    7 o  163.963   1.6270  266.028   3.7133  241.981   6.5771  297.207   8.5279  155.546   2.1142  172.380   2.4736 -16.83353 3.253986 
1 1 1    7   15    8 o  614.699   6.0464  3793.93   50.542  3820.95   87.275  3756.75  120.084  617.567   7.0661  611.831   9.8135 5.735535 12.09275 
1 1 1    7   15    9 o  191.723   1.9526  366.970   5.2849  342.859   10.104  393.412   11.081  185.134   2.7288  198.312   2.7938 -13.17778 3.905298 
1 1 1    7   15   10 o  190.636   1.8278  363.277   4.9238  342.399   9.5846  385.333   10.125  185.007   2.5903  196.264   2.5795 -11.25710 3.655646 
1 1 1    7   15   11 o  289.235   2.4536  836.391   10.022  811.794   19.301  862.958   20.847  284.821   3.3883  293.649   3.5496 -8.828491 4.907166 
1 1 1    7   15   12 o  509.295   4.2234  2599.77   30.408  2559.58   59.643  2641.57   62.036  505.296   5.9018  513.294   6.0429 -7.998627 8.446763 
1 1 1    7   15   13 o  307.609   2.7732  946.862   12.056  997.342   24.776  899.017   23.482  315.589   3.9253  299.629   3.9186 15.95938 5.546460 
1 1 1    7   15   14 o   75.220   1.1324   56.540   1.1988   55.634   2.2579   57.566   2.5559   74.579   1.5138   75.861   1.6846 -1.281837 2.264822 
1 1 1    7   15   15 o  154.583   1.7539  238.316   3.8221  265.267   8.1224  214.361   7.2192  162.810   2.4944  146.357   2.4663 16.45215 3.507818 
1 1 1    7   15   16 o  100.626   1.3304  101.121   1.8898   95.739   3.6127  107.025   3.9629   97.824   1.8465  103.428   1.9158 -5.603737 2.660793 
1 1 1    7   15   17 o  164.134   1.8033  269.415   4.1759  263.654   7.9841  275.733   8.7552  162.301   2.4597  165.967   2.6376 -3.665070 3.606529 
1 1 1    7   15   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15   19 o  164.609   3.4544   0.0000   0.0000  ?   ?   271.460   11.373  ?   ?   164.609   3.4544      ?      ? 
1 1 1    7   15   20 o  191.359   1.9121  366.409   5.1684  357.372   9.9871  376.102   10.712  188.921   2.6432  193.797   2.7637 -4.875824 3.824221 
1 1 1    7   15   21 o   42.939   1.4005   18.469   0.8467   18.779   1.6159   18.128   1.7787   43.320   1.8651   42.558   2.0897 0.7616310 2.800961 
1 1 1    7   15   22 o   90.654   1.3693   82.016   1.7406   99.656   3.7233   66.530   3.2686   99.784   1.8657   81.525   2.0047 18.25910 2.738501 
1 1 1    7   15   23 o  117.131   1.4694  136.030   2.4041  122.726   4.3039  152.866   5.4467  110.717   1.9436  123.545   2.2043 -12.82857 2.938834 
1 1 1    7   15   24 o  100.826   1.4860  102.336   2.1046  111.980   4.1103   92.215   4.3131  105.731   1.9438   95.920   2.2483 9.811165 2.972022 
1 1 1    7   15   25 o   80.336   1.2650   64.377   1.4229   61.406   2.5958   67.980   3.1488   78.303   1.6576   82.368   1.9114 -4.064651 2.530019 
1 1 1    7   15   26 o   81.418   1.2513   66.654   1.4330   75.080   2.8815   58.319   2.8508   86.563   1.6644   76.272   1.8688 10.29117 2.502560 
1 1 1    7   15   27 o   63.160   1.2959   39.995   1.1565   39.567   2.2518   40.446   2.3777   62.818   1.7923   63.503   1.8721 -0.6857986 2.591764 
1 1 1    7   15   28 o   35.664   1.5889   12.491   0.7842   10.184   1.3517   15.679   1.8678   31.840   2.1226   39.487   2.3650 -7.646887 3.177857 
1 1 1    7   15   29 o   20.762   2.5973   4.3772   0.7373   3.4099   1.3117   5.6187   1.6835   17.991   3.7669   23.532   3.5769 -5.541103 5.194592 
1 1 1    7   15   30 o   11.658   3.0747   0.6565   0.6778  -0.3932   1.0783   2.4330   1.8248   7.7541   3.4468   15.562   5.0927 -7.807501 6.149475 
1 1 1    7   15   31 o   90.240   1.3122   81.996   1.6703   89.665   3.3700   74.459   3.3116   94.449   1.7840   86.032   1.9246 8.416725 2.624306 
1 1 1    7   15   32 o   68.635   1.4054   47.328   1.3601   52.169   2.8877   43.017   2.5713   71.937   2.0071   65.334   1.9678 6.603485 2.810797 
1 1 1    7   15   33 o   56.784   1.5547   32.746   1.2390   30.760   2.6020   34.551   2.3654   55.083   2.3619   58.485   2.0223 -3.401947 3.109348 
1 1 1    7   15   34 o   54.140   1.3894   29.637   1.0626   31.780   2.1627   27.568   2.0890   56.075   1.9284   52.206   2.0007 3.868820 2.778760 
1 1 1    7   15   35 o   83.826   1.5181   71.299   1.7969   77.589   3.7110   65.394   3.4836   87.422   2.1225   80.230   2.1710 7.192078 3.036159 
1 1 1    7   15   36 o   63.014   1.5443   40.425   1.3745   37.755   2.6542   43.294   2.8508   60.860   2.1806   65.168   2.1873 -4.307701 3.088552 
1 1 1    7   15   37 o   11.424   3.6562  -0.4619   1.1310  -0.9185   1.7818   0.3318   3.0966   9.2724   4.2426   13.576   5.9557 -4.303867 7.312304 
1 1 1    7   15   38 o   26.072   2.8210   7.2731   1.0246   6.2484   1.8094   8.6108   2.3624   24.103   3.7535   28.041   4.2124 -3.937519 5.642050 
1 1 1    7   15   39 o   38.192   2.2478   15.832   1.1696   19.243   2.2395   12.104   2.4484   42.965   2.6062   33.418   3.6632 9.546776 4.495688 
1 1 1    7   15   40 o   30.730   2.3272   10.138   1.0035   8.4050   1.9261   12.024   2.0951   27.880   3.4543   33.580   3.1196 -5.699768 4.654496 
1 1 1    7   15   41 o   14.828   3.4696   2.3720   0.9901   4.2547   1.8555   0.2181   2.1228   18.563   4.9182   11.093   4.8954 7.469682 6.939298 
1 1 1    7   16    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16    1 o  445.004   5.3012  1983.52   33.360  2009.54   66.696  1957.49   66.742  447.928   7.4450  442.080   7.5487 5.847961 10.60235 
1 1 1    7   16    2 f  462.058   5.5413  2138.72   36.209  2147.08   72.217  2130.32   72.619  462.967   7.7993  461.149   7.8737 1.818237 11.08262 
1 1 1    7   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16    5 o  140.214   1.8381  195.996   3.6240  186.541   6.7369  207.003   7.8428  136.567   2.4665  143.860   2.7259 -7.292542 3.676129 
1 1 1    7   16    6 o  444.271   4.6947  1929.38   27.156  2181.89   73.568  1781.64   43.045  466.628   7.8830  421.914   5.1011 44.71445 9.389496 
1 1 1    7   16    7 o  345.688   2.9569  1187.31   14.342  1077.80   26.189  1319.90   31.706  328.201   3.9898  363.175   4.3651 -34.97449 5.913752 
1 1 1    7   16    8 o  339.456   2.9326  1149.45   14.030  1237.08   29.955  1072.23   26.392  351.580   4.2601  327.332   4.0313 24.24857 5.865112 
1 1 1    7   16    9 o  124.973   1.4038  156.411   2.4766  147.444   4.9920  165.240   4.9152  121.413   2.0558  128.533   1.9120 -7.120361 2.807517 
1 1 1    7   16   10 o  378.537   3.3096  1430.01   17.626  1355.89   32.843  1515.86   38.044  368.007   4.4622  389.066   4.8891 -21.05862 6.619277 
1 1 1    7   16   11 o  216.010   2.0750  461.570   6.2266  419.890   10.964  516.354   14.411  204.862   2.6759  227.157   3.1720 -22.29431 4.149950 
1 1 1    7   16   12 o  165.113   1.7177  272.567   3.9880  275.804   8.5340  269.728   7.4865  166.028   2.5701  164.199   2.2797 1.829559 3.435429 
1 1 1    7   16   13 o  278.463   2.5304  776.456   9.9648  783.024   19.937  769.892   19.922  279.642   3.5648  277.284   3.5923 2.357819 5.060876 
1 1 1    7   16   14 o  182.479   1.7797  330.052   4.5431  372.787   10.227  295.892   8.1746  192.999   2.6494  171.959   2.3769 21.03986 3.559355 
1 1 1    7   16   15 o   54.301   1.0697   29.500   0.8209   28.035   1.6282   30.990   1.6558   52.940   1.5377   55.661   1.4874 -2.720936 2.139390 
1 1 1    7   16   16 o  127.138   1.4563  161.753   2.6181  164.241   5.2224  159.252   5.2500  128.119   2.0381  126.157   2.0808 1.962418 2.912637 
1 1 1    7   16   17 o   32.059   1.3248   10.278   0.5982   11.763   1.2442   8.9026   1.1520   34.288   1.8143   29.829   1.9310 4.459335 2.649596 
1 1 1    7   16   18 o   45.647   2.2093   20.461   1.3953   27.737   3.2440   14.970   2.4484   52.631   3.0819   38.664   3.1663 13.96720 4.418505 
1 1 1    7   16   19 o   79.299   1.2868   62.503   1.4345   55.032   2.6481   71.335   3.1304   74.163   1.7853   84.435   1.8537 -10.27198 2.573617 
1 1 1    7   16   20 o   76.238   1.1231   58.155   1.2102   61.191   2.4484   55.188   2.3931   78.206   1.5653   74.271   1.6111 3.935951 2.246282 
1 1 1    7   16   21 o  178.428   1.9993  318.279   5.0357  341.523   10.562  297.096   9.6246  184.638   2.8601  172.217   2.7943 12.42058 3.998517 
1 1 1    7   16   22 o  150.329   1.6961  226.286   3.6028  240.762   7.3513  212.373   7.0656  155.046   2.3707  145.613   2.4262 9.432663 3.392101 
1 1 1    7   16   23 o  123.240   2.2613  151.777   3.9248  166.229   8.4449  139.229   7.3329  128.685   3.2812  117.794   3.1126 10.89131 4.522678 
1 1 1    7   16   24 o   65.104   1.1874   42.955   1.0747   49.539   2.0767   35.893   2.2272   70.347   1.4760   59.861   1.8603 10.48611 2.374751 
1 1 1    7   16   25 o  106.986   1.6051  115.273   2.4149  126.846   4.7647  103.379   4.8968  112.474   2.1181  101.498   2.4123 10.97633 3.210205 
1 1 1    7   16   26 o   52.234   1.2166   27.072   0.8880   24.349   1.5913   30.511   2.0091   49.297   1.6140   55.170   1.8208 -5.872566 2.433163 
1 1 1    7   16   27 o  103.365   1.3751  106.400   1.9956   94.836   3.6526  120.327   4.3991   97.231   1.8783  109.498   2.0088 -12.26627 2.750123 
1 1 1    7   16   28 o   56.918   1.3439   32.063   1.0584   28.846   1.8401   36.419   2.4914   53.625   1.7158   60.211   2.0689 -6.586155 2.687773 
1 1 1    7   16   29 o   12.698   3.1579   1.1121   0.7593   2.1412   1.1274  -1.0107   2.3255   14.270   3.8580   11.127   5.0004 3.142996 6.315757 
1 1 1    7   16   30 o   40.013   1.4151   16.034   0.7968   18.543   1.7050   13.833   1.4961   42.941   1.9853   37.086   2.0170 5.855000 2.830139 
1 1 1    7   16   31 o   53.551   1.4132   27.955   1.0350   22.613   1.7295   35.915   2.5774   47.416   1.8238   59.686   2.1591 -12.27082 2.826319 
1 1 1    7   16   32 o   86.600   1.5264   76.072   1.8569   82.302   3.6065   69.461   3.8277   90.332   1.9963   82.867   2.3096 7.465271 3.052713 
1 1 1    7   16   33 o   42.928   1.6625   19.017   0.9645   20.785   1.7050   16.715   2.2211   45.377   1.8786   40.479   2.7435 4.898411 3.325036 
1 1 1    7   16   34 o   21.585   2.9444   5.0352   0.8745   4.0858   1.7787   5.9535   1.7203   19.231   4.6656   23.940   3.5930 -4.709192 5.888708 
1 1 1    7   16   35 o   54.537   1.5176   30.455   1.1566   25.292   2.3224   35.577   2.3040   49.819   2.3308   59.256   1.9441 -9.436176 3.035203 
1 1 1    7   16   36 o   33.288   1.8617   11.156   0.8574   9.2129   1.4776   13.842   2.0429   29.969   2.4652   36.607   2.7903 -6.637152 3.723330 
1 1 1    7   16   37 o   38.683   1.7650   15.433   0.9617   15.919   1.8524   14.908   1.9999   39.380   2.3520   37.986   2.6324 1.394379 3.530063 
1 1 1    7   16   38 o   39.429   2.2920   16.561   1.2606   13.253   2.4730   20.002   2.5713   35.194   3.5133   43.664   2.9444 -8.469597 4.583975 
1 1 1    7   16   39 o   19.919   3.4894   4.7180   0.9975   3.1488   1.8493   6.5556   2.1658   16.205   5.1134   23.632   4.7494 -7.426231 6.978806 
1 1 1    7   16   40 o   19.199   3.6259   4.5626   1.0103   5.0596   1.8186   3.9414   2.2733   20.745   4.5093   17.653   5.6794 3.092531 7.251881 
1 1 1    7   16   41 o   37.982   2.1972   15.678   1.1550   16.957   2.1443   14.183   2.5037   40.031   2.6782   35.933   3.4838 4.097851 4.394305 
1 1 1    7   17    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   17    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   17    3 f  272.827   3.2565  744.674   12.562  759.819   25.516  729.987   24.745  275.558   4.6299  270.096   4.5808 5.461823 6.512995 
1 1 1    7   17    4 o  269.467   2.8916  716.420   10.433  779.734   26.453  675.185   17.228  279.137   4.7383  259.797   3.3156 19.33945 5.783187 
1 1 1    7   17    5 o  595.327   9.5412   0.0000   0.0000  ?   ?   3555.35  113.603  ?   ?   595.327   9.5412      ?      ? 
1 1 1    7   17    6 o  347.914   2.9660  1208.15   14.554  1289.75   30.849  1135.26   27.553  359.001   4.2965  336.826   4.0901 22.17545 5.931988 
1 1 1    7   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   17    8 o   75.516   1.0444   57.002   1.1092   66.558   2.3194   48.243   2.1258   81.579   1.4215   69.453   1.5304 12.12604 2.088768 
1 1 1    7   17    9 o  545.205   4.4446  2979.43   34.268  3011.64   68.573  2947.26   68.499  548.156   6.2549  542.254   6.3162 5.902588 8.889189 
1 1 1    7   17   10 o  226.532   2.0052  510.643   6.3791  473.134   11.726  555.396   13.990  217.464   2.6960  235.600   2.9690 -18.13560 4.010425 
1 1 1    7   17   11 o   55.430   0.8733   30.236   0.6730   26.072   1.1796   35.767   1.5667   51.058   1.1552   59.802   1.3099 -8.743591 1.746539 
1 1 1    7   17   12 o  103.367   1.3419  106.609   1.9571  116.653   4.1257   97.545   3.7233  107.987   1.9103   98.748   1.8852 9.238953 2.683894 
1 1 1    7   17   13 o   28.001   2.0976   10.111   0.5652   18.337   1.1213   1.7510   1.1397   42.817   1.3094   13.184   3.9856 29.63327 4.195207 
1 1 1    7   17   14 o  210.751   2.0405  444.611   6.0818  442.417   12.141  446.813   12.187  210.230   2.8874  211.272   2.8841 -1.042130 4.081099 
1 1 1    7   17   15 o  185.806   1.9457  342.688   5.0738  395.357   11.216  299.179   9.2651  198.728   2.8219  172.883   2.6796 25.84480 3.891449 
1 1 1    7   17   16 o  183.319   1.8801  336.169   4.8682  362.809   10.024  311.015   9.4648  190.377   2.6326  176.262   2.6849 14.11562 3.760242 
1 1 1    7   17   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   17   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   17   19 o   59.904   1.1356   35.850   0.9608   33.731   1.8493   38.142   1.9999   58.065   1.5925   61.744   1.6195 -3.679810 2.271283 
1 1 1    7   17   20 o   26.493   1.8845   7.1615   0.6821   8.0886   1.2472   6.0426   1.5053   28.427   2.1938   24.559   3.0646 3.868002 3.768901 
1 1 1    7   17   21 o  154.197   1.7007  238.092   3.7084  239.069   7.4772  237.131   7.3574  154.509   2.4197  153.884   2.3906 0.6250763 3.401420 
1 1 1    7   17   22 o  156.965   1.7121  246.766   3.7980  248.687   7.7783  244.934   7.4219  157.556   2.4684  156.373   2.3732 1.183029 3.424174 
1 1 1    7   17   23 o  121.434   1.8505  148.929   3.0469  154.414   5.2900  141.478   7.1854  124.147   2.1305  118.720   3.0262 5.426880 3.700941 
1 1 1    7   17   24 o   96.935   1.2443   94.044   1.7044   89.002   3.3178   99.370   3.5051   94.265   1.7598   99.605   1.7595 -5.339378 2.488540 
1 1 1    7   17   25 o  172.397   1.8632  298.524   4.5414  291.628   8.9334  305.655   9.2375  170.376   2.6217  174.417   2.6481 -4.041107 3.726328 
1 1 1    7   17   26 o   44.079   1.4504   19.366   0.8980   16.380   1.6620   22.877   1.9538   40.405   2.0566   47.752   2.0458 -7.346703 2.900819 
1 1 1    7   17   27 o   73.364   1.1855   54.061   1.2220   55.539   2.3163   52.411   2.5866   74.440   1.5558   72.288   1.7891 2.152458 2.370963 
1 1 1    7   17   28 o   86.876   1.3995   75.677   1.7117   65.083   3.2655   87.346   3.5973   80.488   2.0286   93.264   1.9286 -12.77605 2.799019 
1 1 1    7   17   29 o   53.429   1.5105   28.710   1.1412   28.960   2.2794   28.459   2.2856   53.663   2.1238   53.194   2.1483 0.4694138 3.020909 
1 1 1    7   17   30 o   69.339   1.3814   47.998   1.3300   45.254   2.3562   51.554   3.0536   67.117   1.7553   71.560   2.1336 -4.442360 2.762833 
1 1 1    7   17   31 o   66.770   1.4222   44.830   1.3344   46.261   2.8815   43.595   2.4852   67.732   2.1272   65.809   1.8882 1.922897 2.844331 
1 1 1    7   17   32 o   28.617   2.2036   8.6150   0.8535   6.1901   1.7756   10.860   1.6435   24.515   3.6215   32.719   2.5116 -8.203674 4.407190 
1 1 1    7   17   33 o   26.745   2.3348   7.4806   0.8604   6.2915   1.8401   8.5248   1.6159   24.606   3.7391   28.883   2.7973 -4.276556 4.669649 
1 1 1    7   17   34 o   15.785   3.1126   2.7221   0.7728   3.7355   1.3455   1.3548   1.8155   18.623   3.7442   12.947   4.9733 5.676408 6.225160 
1 1 1    7   17   35 f   69.369   1.5891   49.196   1.5494   53.047   3.0136   45.121   3.1887   72.261   2.0852   66.477   2.3984 5.784286 3.178108 
1 1 1    7   17   36 o   10.578   3.4227  -1.3073   1.1576   0.0061   1.8893  -3.3853   2.9891   10.756   4.6856   10.400   4.9906 0.3552332 6.845447 
1 1 1    7   17   37 o   17.076   2.7460   2.8473   0.8947  -1.1827   1.8678   6.5526   1.7172   9.2445   4.2754   24.908   3.4472 -15.66309 5.492068 
1 1 1    7   17   38 o   38.327   1.8691   15.332   1.0059   14.620   2.1166   15.977   1.9169   37.364   2.8324   39.290   2.4395 -1.925907 3.738119 
1 1 1    7   17   39 o   12.335   3.4491   1.1603   0.9313   2.3439   1.9261   0.0522   1.8033   14.372   5.2013   10.299   4.5312 4.073168 6.898161 
1 1 1    7   17   40 o   10.485   3.4205  -0.8532   1.1343   0.0276   1.7818  -2.3962   3.1212   10.154   4.4825   10.815   5.1679 -0.6608829 6.841098 
1 1 1    7   17   41 o   17.433   3.7124   3.8995   1.0051   4.3039   1.7265   3.3362   2.4054   18.795   4.6195   16.071   5.8128 2.724049 7.424841 
1 1 1    7   18    0 o  306.532   3.9285  937.295   16.941  995.610   36.597  887.033   31.543  315.365   5.8023  297.699   5.2978 17.66617 7.857068 
1 1 1    7   18    1 o  228.438   2.8523  521.976   13.031  521.976   13.031  ?   ?   228.438   2.8523  ?   ?       ?      ? 
1 1 1    7   18    2 o  441.899   4.5778  1965.97   26.893  1903.21   66.681  2008.40   45.069  435.835   7.6498  447.963   5.0305 -12.12845 9.155581 
1 1 1    7   18    3 o  257.796   2.3042  663.735   8.3870  701.143   17.550  629.495   16.063  264.740   3.3146  250.852   3.2018 13.88779 4.608487 
1 1 1    7   18    4 o  230.396   2.1322  530.107   6.9363  572.814   14.469  490.782   13.323  239.294   3.0233  221.498   3.0075 17.79576 4.264452 
1 1 1    7   18    5 o  157.419   1.5819  247.848   3.5210  255.391   7.1055  240.439   6.9796  159.793   2.2234  155.044   2.2508 4.748337 3.163790 
1 1 1    7   18    6 o  359.811   3.0715  1295.27   15.618  1320.52   32.093  1271.33   30.425  363.220   4.4179  356.401   4.2684 6.818939 6.143003 
1 1 1    7   18    7 o  276.082   2.5425  758.533   9.8543  824.229   21.648  703.641   18.088  286.984   3.7717  265.180   3.4105 21.80481 5.085001 
1 1 1    7   18    8 o  503.310   4.2459  2536.86   30.203  2648.43   62.061  2431.09   58.838  514.077   6.0361  492.543   5.9729 21.53345 8.491750 
1 1 1    7   18    9 o  179.613   1.7278  322.475   4.3834  331.588   9.0962  313.998   8.4603  182.058   2.4982  177.167   2.3877 4.891617 3.455675 
1 1 1    7   18   10 o  291.248   2.6763  848.819   11.016  831.697   21.473  866.856   22.622  288.238   3.7249  294.258   3.8439 -6.019257 5.352654 
1 1 1    7   18   11 o   47.313   0.9225   22.369   0.6160   24.662   1.2749   20.226   1.1919   49.657   1.2837   44.970   1.3253 4.687351 1.845042 
1 1 1    7   18   12 o  300.633   2.5998  899.886   10.986  820.463   20.260  993.979   24.002  286.241   3.5389  315.024   3.8095 -28.78305 5.199633 
1 1 1    7   18   13 o  186.743   1.8689  348.909   4.9264  345.971   9.4894  352.082   10.245  185.931   2.5519  187.555   2.7312 -1.624161 3.737852 
1 1 1    7   18   14 o  399.352   3.5793  1600.19   20.214  1602.36   40.295  1598.00   40.563  399.629   5.0416  399.075   5.0821 0.5538940 7.158592 
1 1 1    7   18   15 o  219.419   2.1899  474.904   6.7034  576.288   15.354  396.340   11.898  239.883   3.2003  198.955   2.9901 40.92836 4.379772 
1 1 1    7   18   16 o  231.367   2.2828  531.231   7.3953  600.880   16.573  475.112   13.354  244.918   3.3835  217.817   3.0654 27.10094 4.565589 
1 1 1    7   18   17 o   68.456   2.5781   0.0000   0.0000  ?   ?    46.906   3.5297  ?   ?    68.456   2.5781      ?      ? 
1 1 1    7   18   18 o   61.357   1.1392   37.369   0.9812   33.095   1.7940   42.529   2.1658   57.516   1.5596   65.199   1.6609 -7.682720 2.278361 
1 1 1    7   18   19 o   92.643   1.2874   86.157   1.6781   91.853   3.2594   80.112   3.4591   95.813   1.7009   89.473   1.9330 6.340202 2.574808 
1 1 1    7   18   20 o   92.023   1.2544   84.763   1.6182   85.054   3.0106   84.425   3.4990   92.199   1.6327   91.847   1.9048 0.3514786 2.508747 
1 1 1    7   18   21 o  123.678   1.4702  153.359   2.5655  160.073   5.0258  146.359   5.2408  126.453   1.9872  120.903   2.1674 5.549911 2.940487 
1 1 1    7   18   22 o  111.090   1.5714  123.531   2.4671  127.740   5.0780  119.553   4.7985  112.927   2.2484  109.253   2.1960 3.674492 3.142875 
1 1 1    7   18   23 o   39.611   1.3210   15.615   0.7182   15.019   1.2442   16.429   1.6988   38.731   1.6062   40.491   2.0978 -1.760178 2.642025 
1 1 1    7   18   24 o  131.686   1.5522  173.874   2.8886  184.003   5.8644  164.042   5.6924  135.470   2.1645  127.901   2.2253 7.568771 3.104350 
1 1 1    7   18   25 o   39.103   1.5704   15.688   0.8396   18.503   1.5759   12.478   1.7971   42.963   1.8341   35.243   2.5496 7.719959 3.140732 
1 1 1    7   18   26 o   83.556   1.2653   69.973   1.4944   68.192   2.9184   71.842   3.0628   82.469   1.7694   84.642   1.8093 -2.172935 2.530637 
1 1 1    7   18   27 o   47.854   1.4090   23.010   0.9523   21.611   1.9016   24.413   1.9077   46.391   2.0495   49.318   1.9341 -2.926662 2.818005 
1 1 1    7   18   28 o   16.136   2.8186   2.5482   0.6512   1.1858   1.0813   4.6111   1.6374   11.332   3.9168   20.941   4.0542 -9.609065 5.637200 
1 1 1    7   18   29 o   30.412   1.8355   9.4374   0.7730   7.0656   1.5145   11.910   1.5790   26.435   2.8645   34.389   2.2958 -7.953749 3.671002 
1 1 1    7   18   30 o   22.150   2.5064   5.1128   0.7497   6.7676   1.5852   3.6280   1.4223   25.823   3.0692   18.477   3.9633 7.346354 5.012764 
1 1 1    7   18   31 o   32.868   1.8626   10.856   0.8544   9.9717   1.5299   11.975   1.9354   31.397   2.4363   34.339   2.8180 -2.942669 3.725151 
1 1 1    7   18   32 o   30.679   2.2484   9.7467   0.9274   10.288   1.6036   9.0040   2.1995   31.835   2.5186   29.522   3.7253 2.313129 4.496763 
1 1 1    7   18   33 o   31.268   1.9057   10.160   0.8154   7.1270   1.6067   13.286   1.6558   26.353   3.0483   36.184   2.2880 -9.831051 3.811497 
1 1 1    7   18   34 o   73.956   1.5035   55.741   1.5595   51.818   3.2717   59.314   2.9798   71.371   2.2920   76.540   1.9466 -5.169052 3.007074 
1 1 1    7   18   35 o   53.930   1.5129   29.764   1.1409   27.365   2.4146   31.912   2.1627   51.771   2.3320   56.089   1.9279 -4.318539 3.025731 
1 1 1    7   18   36 f   15.679   3.4688   2.6157   0.8554   1.5391   1.4715   4.1103   2.0429   12.565   4.5462   18.794   5.2404 -6.229834 6.937579 
1 1 1    7   18   37 o   12.956   3.5251   1.4453   0.8912   0.9001   1.5544   2.1780   2.0890   11.319   4.5317   14.594   5.4010 -3.275734 7.050293 
1 1 1    7   18   38 o   14.954   3.6886   2.5226   0.9524   2.7679   2.1012   2.3194   1.7418   15.513   5.4505   14.395   4.9715 1.117892 7.377235 
1 1 1    7   18   39 o   20.087   3.5564   4.8643   0.9991   5.8737   2.2548   4.0612   1.7940   21.838   5.2250   18.336   4.8261 3.501980 7.112753 
1 1 1    7   18   40 o   28.142   2.4949   8.6895   0.9915   9.4126   2.0398   8.0056   1.9292   29.315   3.4791   26.969   3.5768 2.346294 4.989774 
1 1 1    7   18   41 o   29.178   2.6787   9.6198   1.0900   9.3481   2.3654   9.8519   2.0214   28.457   4.1561   29.898   3.3804 -1.441158 5.357302 
1 1 1    7   19    0 o  504.111   6.0618  2538.93   43.019  2379.36   80.305  2723.04   92.655  487.166   8.2421  521.055   8.8910 -33.88901 12.12362 
1 1 1    7   19    1 o  407.657   4.3377  1644.72   23.037  1748.56   61.213  1582.06   36.938  417.727   7.3269  397.587   4.6452 20.13983 8.675332 
1 1 1    7   19    2 o  487.082   5.8841  2377.06   40.473  2314.81   77.943  2444.28   84.188  480.490   8.1108  493.675   8.5267 -13.18567 11.76812 
1 1 1    7   19    3 o  293.038   2.5372  859.177   10.514  841.755   20.905  876.804   21.151  290.049   3.6037  296.027   3.5724 -5.978302 5.074328 
1 1 1    7   19    4 o  242.192   2.1912  586.157   7.4969  624.672   15.523  550.179   14.500  249.878   3.1061  234.506   3.0916 15.37144 4.382406 
1 1 1    7   19    5 o  345.472   2.9933  1185.48   14.493  1317.91   32.247  1077.38   26.324  362.846   4.4436  328.099   4.0116 34.74655 5.986513 
1 1 1    7   19    6 o  268.070   2.3980  718.808   9.0871  702.805   17.781  735.534   18.586  265.022   3.3546  271.118   3.4276 -6.096954 4.795986 
1 1 1    7   19    7 o  311.157   2.7097  966.323   11.889  1034.48   25.267  905.754   22.453  321.484   3.9298  300.831   3.7319 20.65292 5.419407 
1 1 1    7   19    8 o  238.684   2.1338  569.359   7.1949  604.354   14.915  536.742   13.901  245.760   3.0344  231.607   3.0009 14.15318 4.267671 
1 1 1    7   19    9 o   54.929   0.9549   30.261   0.7327   31.162   1.3578   29.205   1.5913   55.820   1.2162   54.038   1.4724 1.782478 1.909768 
1 1 1    7   19   10 o  153.201   1.5624  232.864   3.3595  203.652   6.1379  268.188   7.4219  142.676   2.1510  163.726   2.2666 -21.04955 3.124754 
1 1 1    7   19   11 o   66.367   1.4257   44.056   1.8924   44.056   1.8924  ?   ?    66.367   1.4257  ?   ?       ?      ? 
1 1 1    7   19   12 o  230.919   2.1405  533.224   6.9720  520.310   13.293  547.470   14.663  227.990   2.9152  233.847   3.1351 -5.856613 4.280995 
1 1 1    7   19   13 o  266.393   2.4888  705.812   9.2969  645.248   16.939  779.489   20.607  253.837   3.3366  278.950   3.6937 -25.11327 4.977548 
1 1 1    7   19   14 o  244.443   2.3725  598.309   8.1963  632.534   16.706  565.343   16.091  251.308   3.3237  237.579   3.3865 13.72919 4.745039 
1 1 1    7   19   15 o   73.312   1.1238   53.684   1.1616   55.563   2.4576   52.000   2.2026   74.525   1.6488   72.098   1.5275 2.427330 2.247655 
1 1 1    7   19   16 o   67.177   2.0738   0.0000   0.0000  ?   ?    45.155   2.7863  ?   ?    67.177   2.0738      ?      ? 
1 1 1    7   19   17 o  178.363   2.5527  318.591   6.4344  327.616   13.246  310.066   12.512  180.813   3.6630  175.914   3.5564 4.899185 5.105435 
1 1 1    7   19   18 o  105.717   1.3444  111.829   2.0097  114.094   4.0520  109.600   3.9875  106.780   1.8974  104.655   1.9050 2.124512 2.688708 
1 1 1    7   19   19 o  106.737   1.3769  113.574   2.0693  105.797   3.8646  122.539   4.4544  102.821   1.8793  110.653   2.0128 -7.831375 2.753714 
1 1 1    7   19   20 o  169.217   1.8002  286.639   4.3059  295.514   8.8289  278.191   8.4050  171.770   2.5700  166.664   2.5215 5.105652 3.600419 
1 1 1    7   19   21 o  124.573   1.4545  155.225   2.5585  168.874   5.2900  142.439   4.9551  129.873   2.0366  119.273   2.0772 10.60004 2.909053 
1 1 1    7   19   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   19   23 o  106.816   1.3974  114.366   2.1097  118.502   4.2117  110.214   4.2271  108.756   1.9363  104.876   2.0153 3.880463 2.794756 
1 1 1    7   19   24 o  151.290   1.6329  229.574   3.4912  225.472   6.8014  233.899   7.1731  149.911   2.2685  152.669   2.3492 -2.757462 3.265720 
1 1 1    7   19   25 o  125.367   1.5716  157.740   2.7862  160.177   5.6125  155.339   5.5327  126.329   2.2214  124.406   2.2236 1.923073 3.143123 
1 1 1    7   19   26 o   55.387   1.1745   30.734   0.9192   31.559   1.8954   29.958   1.7848   56.105   1.6892   54.668   1.6324 1.436584 2.349057 
1 1 1    7   19   27 o  107.597   1.4023  116.272   2.1266  116.487   4.0643  116.035   4.4605  107.723   1.8864  107.471   2.0752 0.2520905 2.804501 
1 1 1    7   19   28 o   29.171   2.3594   8.6245   0.9691   8.7091   1.8463   8.5309   2.0398   29.342   3.1461   28.999   3.5170 0.3430367 4.718835 
1 1 1    7   19   29 o   15.293   2.9327   2.4787   0.6558   2.0951   1.3609   2.8355   1.2657   14.246   4.3651   16.340   3.9177 -2.094571 5.865351 
1 1 1    7   19   30 o   44.834   1.6129   20.336   0.9952   20.699   1.7664   19.867   2.2794   45.348   1.9476   44.320   2.5716 1.028233 3.225834 
1 1 1    7   19   31 o   49.031   1.6549   24.402   1.1374   28.914   2.3347   20.115   2.2180   53.503   2.1819   44.559   2.4888 8.943439 3.309798 
1 1 1    7   19   32 o   57.983   1.4967   34.135   1.2203   31.279   2.5037   36.852   2.3808   55.564   2.2530   60.403   1.9708 -4.838875 2.993306 
1 1 1    7   19   33 o   55.630   1.7132   31.479   1.3478   31.276   2.6757   31.685   2.7156   55.454   2.4126   55.807   2.4331 -0.3530426 3.426414 
1 1 1    7   19   34 o   8.0981   2.8130  -2.1900   0.8081  -1.9630   1.1766  -2.6880   2.5805   6.1804   3.0038   10.016   4.7569 -3.835366 5.625944 
1 1 1    7   19   35 o   17.137   3.0116   3.2164   0.7499   1.9016   1.3793   4.7831   1.6435   13.405   4.4277   20.868   4.0834 -7.463178 6.023181 
1 1 1    7   19   36 f   22.951   3.1313   5.8646   0.9704   6.5065   2.1627   5.3422   1.7603   23.972   4.6778   21.931   4.1638 2.040623 6.262518 
1 1 1    7   19   37 o   10.457   3.4757  -1.3881   1.1368  -1.8616   1.7910  -0.5652   3.1119   8.3161   3.9560   12.597   5.7159 -4.280745 6.951374 
1 1 1    7   19   38 f   24.609   3.0394   6.6559   0.9883   5.7815   1.6435   7.9749   2.4791   23.154   3.5491   26.064   4.9352 -2.909227 6.078840 
1 1 1    7   19   39 o   26.722   2.4060   7.5985   0.8902   6.7738   1.5514   8.7091   2.0890   25.224   3.0751   28.220   3.7012 -2.995823 4.811967 
1 1 1    7   19   40 o   11.440   3.2230   1.0175   0.7996   1.8708   1.7019   0.2611   1.5084   13.092   4.8690   9.7882   4.2242 3.303988 6.445995 
1 1 1    7   20    0 o  136.891   2.3477  185.919   4.5039  167.077   8.1684  209.077   10.039  129.228   3.1605  144.554   3.4725 -15.32619 4.695415 
1 1 1    7   20    1 f  470.304   4.7775  2203.15   29.952  2149.04   49.631  2285.49   75.537  463.258   5.3568  477.349   7.9122 -14.09155 9.554955 
1 1 1    7   20    2 o  455.365   4.5945  2069.09   27.872  2122.67   70.137  2033.75   46.252  460.056   7.6226  450.674   5.1314 9.381470 9.188912 
1 1 1    7   20    3 o  419.073   3.5296  1755.44   20.877  1846.93   43.850  1672.30   39.850  429.465   5.1052  408.682   4.8754 20.78247 7.059203 
1 1 1    7   20    4 o  397.512   3.3460  1577.71   18.743  1674.30   40.004  1492.56   35.267  408.911   4.8915  386.114   4.5669 22.79694 6.691993 
1 1 1    7   20    5 o  458.299   4.7479  2112.84   29.562  2063.36   70.069  2148.95   51.136  453.447   7.7263  463.152   5.5205 -9.705597 9.495855 
1 1 1    7   20    6 o  134.508   2.0064  180.971   5.3975  180.971   5.3975  ?   ?   134.508   2.0064  ?   ?       ?      ? 
1 1 1    7   20    7 o   96.064   1.1329   91.972   1.5318  106.402   3.2625   79.199   2.8877  103.142   1.5815   88.986   1.6226 14.15646 2.265816 
1 1 1    7   20    8 o  144.415   1.4359  208.117   2.9184  199.969   5.4620  217.467   6.2669  141.389   1.9316  147.441   2.1252 -6.051773 2.871833 
1 1 1    7   20    9 o  257.241   2.3928  662.091   8.6953  649.887   16.844  675.115   17.974  254.798   3.3053  259.683   3.4608 -4.885437 4.785635 
1 1 1    7   20   10 o   73.789   1.0420   54.398   1.0855   52.645   2.0828   56.307   2.2671   72.549   1.4355   75.029   1.5108 -2.479828 2.084036 
1 1 1    7   20   11 o  142.318   1.4578  201.831   2.9233  225.847   6.2454  180.698   5.4958  150.245   2.0784  134.391   2.0447 15.85313 2.915570 
1 1 1    7   20   12 o  393.847   3.4018  1555.66   18.947  1549.99   37.819  1561.35   37.970  393.128   4.8101  394.565   4.8116 -1.437256 6.803543 
1 1 1    7   20   13 o  180.916   1.8419  327.584   4.7120  334.476   9.5140  320.821   9.3358  182.802   2.6023  179.031   2.6073 3.770660 3.683730 
1 1 1    7   20   14 o  200.232   2.0159  401.562   5.7054  414.019   11.363  389.001   11.459  203.356   2.7939  197.107   2.9067 6.249374 4.031737 
1 1 1    7   20   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   20   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   20   17 o   68.487   1.2070   46.709   1.1466   45.048   2.0367   48.848   2.6235   67.104   1.5176   69.870   1.8774 -2.765533 2.414080 
1 1 1    7   20   18 o  182.445   1.9287  332.113   4.9531  311.608   9.2406  355.802   10.675  176.408   2.6191  188.482   2.8319 -12.07394 3.857356 
1 1 1    7   20   19 o  166.323   1.8469  276.408   4.3351  300.266   9.1115  254.755   8.2698  173.152   2.6311  159.494   2.5925 13.65781 3.693753 
1 1 1    7   20   20 o  105.172   1.3772  110.734   2.0415  110.506   4.2824  110.942   3.9014  105.064   2.0380  105.281   1.8529 -0.2172699 2.754364 
1 1 1    7   20   21 o   94.572   1.6069   89.648   2.1454   97.158   4.3469   82.330   4.2363   98.490   2.2068   90.654   2.3365 7.835670 3.213882 
1 1 1    7   20   22 o   90.056   1.2512   81.236   1.5876   81.605   3.0290   80.830   3.3362   90.277   1.6776   89.835   1.8568 0.4422531 2.502448 
1 1 1    7   20   23 o  109.312   1.4779  118.960   2.2707  136.148   4.9613  104.454   4.1871  116.538   2.1286  102.086   2.0508 14.45274 2.955791 
1 1 1    7   20   24 o   82.280   1.3284   67.930   1.5427   69.799   3.0106   65.965   3.1642   83.450   1.8038   81.110   1.9505 2.339890 2.656740 
1 1 1    7   20   25 o   49.048   1.3946   23.880   0.9286   22.641   1.5698   25.676   2.2733   47.529   1.6514   50.567   2.2478 -3.037724 2.789206 
1 1 1    7   20   26 o   13.270   3.1348   0.7664   0.9096   3.1642   1.5667  -2.5528   2.1688   17.299   4.4900   9.2414   4.3758 8.057913 6.269610 
1 1 1    7   20   27 o   43.692   1.4696   19.175   0.9073   20.463   1.8586   17.947   1.7725   45.127   2.0593   42.258   2.0973 2.869019 2.939245 
1 1 1    7   20   28 o  112.765   1.5216  127.603   2.4123  123.162   4.4943  132.747   5.2070  110.689   2.0302  114.841   2.2671 -4.152374 3.043207 
1 1 1    7   20   29 o   26.770   1.9596   7.2493   0.7332   7.2591   1.3486   7.2376   1.6067   26.816   2.5145   26.723   3.0061 0.9338570E-01 3.919137 
1 1 1    7   20   30 o   54.295   1.3779   29.743   1.0544   32.870   2.1258   26.665   2.0920   57.149   1.8599   51.441   2.0334 5.708435 2.755718 
1 1 1    7   20   31 o   22.032   2.2238   4.9409   0.6899   4.5005   1.2872   5.4497   1.4868   20.991   3.0660   23.073   3.2220 -2.082636 4.447685 
1 1 1    7   20   32 o   18.112   3.1765   3.5167   0.7763   3.1887   1.2841   4.0182   1.9630   17.191   3.8336   19.032   5.0661 -1.841532 6.353091 
1 1 1    7   20   33 o   29.519   2.1479   8.8964   0.8888   8.0671   1.6159   9.9103   1.9753   28.043   2.8811   30.995   3.1865 -2.952082 4.295825 
1 1 1    7   20   34 o   19.439   3.1478   4.2703   0.8924   2.3962   1.9354   5.8737   1.6558   15.155   5.2398   23.723   3.4899 -8.568165 6.295620 
1 1 1    7   20   35 o   28.264   2.8592   8.7181   1.0921   6.9427   2.1934   10.479   2.1750   24.953   4.5649   31.576   3.4441 -6.622530 5.718376 
1 1 1    7   20   36 o   23.354   3.3431   6.2658   1.0858   3.8922   2.1473   8.6938   2.1965   18.213   5.4637   28.496   3.8540 -10.28266 6.686257 
1 1 1    7   20   37 o   16.862   3.2652   3.3094   0.8119   2.7218   1.6712   3.8646   1.5790   15.365   4.8621   18.358   4.3597 -2.992558 6.530491 
1 1 1    7   20   38 o   44.487   1.6538   20.514   1.0391   20.635   2.0244   20.386   2.1350   44.669   2.2660   44.304   2.4095 0.3655853 3.307686 
1 1 1    7   20   39 o   24.120   3.2782   7.3787   1.1021   11.369   2.0951   2.9491   2.3255   32.542   3.2191   15.698   5.7118 16.84358 6.556422 
1 1 1    7   20   40 o   8.7190   2.9405  -1.6261   0.8757  -2.5405   1.4162  -0.1444   2.2948   6.4468   3.1724   10.991   4.9519 -4.544421 5.880954 
1 1 1    7   21    0 o  240.666   3.0690  579.752   10.444  588.014   21.123  571.671   20.659  242.361   4.3578  238.972   4.3225 3.389725 6.137937 
1 1 1    7   21    1 o  267.251   2.5791  729.783   8.9625  782.413   14.887  650.164   22.521  279.660   2.6616  254.842   4.4186 24.81833 5.158297 
1 1 1    7   21    2 o  270.054   2.3219  726.604   8.8308  796.286   19.003  666.114   16.497  282.092   3.3683  258.015   3.1968 24.07730 4.643825 
1 1 1    7   21    3 o  294.632   2.5586  867.725   10.646  903.398   22.183  834.809   20.469  300.443   3.6917  288.822   3.5435 11.62103 5.117127 
1 1 1    7   21    4 o   94.782   1.1273   89.805   1.5098   95.554   3.0935   84.323   2.9491   97.744   1.5824   91.820   1.6059 5.924026 2.254577 
1 1 1    7   21    5 o  140.752   1.9490  198.162   5.4866  198.162   5.4866  ?   ?   140.752   1.9490  ?   ?       ?      ? 
1 1 1    7   21    6 o  252.150   2.2297  636.206   7.9503  646.652   16.057  625.963   15.747  254.199   3.1584  250.100   3.1481 4.099075 4.459419 
1 1 1    7   21    7 o  217.396   2.0198  471.869   6.1965  504.815   13.053  442.094   11.796  224.601   2.9058  210.190   2.8061 14.41035 4.039569 
1 1 1    7   21    8 o  108.427   1.2337  117.616   1.8894  117.055   3.8861  118.146   3.6772  108.175   1.7962  108.680   1.6918 -0.5046844 2.467458 
1 1 1    7   21    9 o  128.677   1.8454  165.639   4.7493  165.639   4.7493  ?   ?   128.677   1.8454  ?   ?       ?      ? 
1 1 1    7   21   10 o  187.076   1.7935  349.015   4.7197  330.301   8.7828  370.753   10.202  181.680   2.4171  192.471   2.6503 -10.79083 3.586987 
1 1 1    7   21   11 o  109.550   1.2127  119.380   1.8643  110.847   3.4161  129.632   4.1042  105.267   1.6226  113.833   1.8027 -8.566452 2.425402 
1 1 1    7   21   12 f  116.355   1.3040  135.419   2.1454  131.902   4.2301  139.039   4.3530  114.822   1.8420  117.887   1.8463 -3.065056 2.608026 
1 1 1    7   21   13 o  278.444   2.5714  777.005   10.122  791.546   20.079  762.224   20.410  281.081   3.5717  275.806   3.7001 5.274261 5.142738 
1 1 1    7   21   14 o   44.728   1.2260   20.051   0.7722   20.770   1.4868   19.274   1.6067   45.565   1.6316   43.891   1.8303 1.673950 2.451932 
1 1 1    7   21   15 o   58.603   2.3511   34.370   2.7556   34.370   2.7556  ?   ?    58.603   2.3511  ?   ?       ?      ? 
1 1 1    7   21   16 o   53.695   1.0842   29.017   0.8147   34.326   1.6497   23.836   1.6097   58.579   1.4081   48.811   1.6489 9.768452 2.168334 
1 1 1    7   21   17 o   69.963   1.2294   48.376   1.2030   40.861   2.1596   57.827   2.7156   63.905   1.6897   76.022   1.7861 -12.11630 2.458710 
1 1 1    7   21   18 o  133.417   1.6287  178.042   3.0559  175.767   5.7385  180.633   6.5372  132.514   2.1652  134.319   2.4335 -1.804916 3.257302 
1 1 1    7   21   19 o   62.191   1.2151   38.256   1.0535   34.170   1.8708   43.524   2.4115   58.437   1.6007   65.946   1.8284 -7.509132 2.430120 
1 1 1    7   21   20 o  118.669   1.4221  140.862   2.3842  135.902   4.6111  146.172   4.9367  116.510   1.9788  120.827   2.0429 -4.317390 2.844140 
1 1 1    7   21   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   21   22 o   54.569   1.3108   29.868   0.9901   21.353   1.8463   39.715   2.1350   46.163   1.9997   62.974   1.6952 -16.81078 2.621535 
1 1 1    7   21   23 o   62.114   1.3164   39.112   1.1369   44.538   2.1811   33.205   2.3747   66.681   1.6355   57.547   2.0632 9.133507 2.632810 
1 1 1    7   21   24 o  172.142   1.9515  297.933   4.7263  297.090   8.9211  298.884   10.052  171.938   2.5943  172.345   2.9161 -0.4066772 3.903074 
1 1 1    7   21   25 o   61.605   1.3535   38.104   1.1756   38.756   2.2641   37.398   2.4453   62.164   1.8211   61.046   2.0028 1.117332 2.706949 
1 1 1    7   21   26 o   45.997   1.5085   21.088   0.9655   19.673   1.7172   22.905   2.2057   44.268   1.9396   47.727   2.3108 -3.458790 3.016905 
1 1 1    7   21   27 o   73.347   1.2320   54.061   1.2679   55.081   2.3808   52.900   2.7126   74.107   1.6063   72.587   1.8685 1.519859 2.464052 
1 1 1    7   21   28 o   87.430   1.4467   76.544   1.7806   83.482   3.8431   70.555   3.3178   91.089   2.1095   83.770   1.9803 7.318581 2.893354 
1 1 1    7   21   29 o   10.951   3.2601  -0.0839   0.8974  -1.1827   1.7326   1.0967   1.8616   9.0971   4.1713   12.805   5.0112 -3.707884 6.520112 
1 1 1    7   21   30 o   74.108   1.3801   55.319   1.4358   55.133   2.6819   55.533   3.0904   74.012   1.8118   74.203   2.0824 -0.1908722 2.760245 
1 1 1    7   21   31 o   22.357   3.2151   5.4427   0.9916   6.7062   1.9108   4.0796   2.0613   25.470   3.7510   19.244   5.2228 6.226582 6.430256 
1 1 1    7   21   32 o   18.286   3.1522   3.6091   0.8062   4.6756   1.8063   2.7494   1.4561   20.677   4.4936   15.894   4.4218 4.782937 6.304353 
1 1 1    7   21   33 o   54.521   1.6089   30.231   1.2403   30.837   2.4822   29.626   2.4791   55.075   2.2534   53.966   2.2969 1.108864 3.217734 
1 1 1    7   21   34 o   45.070   1.8253   21.066   1.1195   22.505   1.9845   19.203   2.5682   47.042   2.1093   43.097   2.9795 3.944901 3.650567 
1 1 1    7   21   35 o   42.107   1.7020   17.948   0.9995   15.569   1.7725   21.025   2.2917   39.008   2.2720   45.205   2.5348 -6.197426 3.403990 
1 1 1    7   21   36 o   24.992   3.1716   7.1819   1.0166   8.2760   1.7541   5.6740   2.4177   28.116   3.1194   21.868   5.5232 6.248917 6.343192 
1 1 1    7   21   37 o   19.087   3.9498   4.4676   1.1420   5.1026   2.2917   3.8369   2.2764   20.439   5.4890   17.735   5.6810 2.704433 7.899564 
1 1 1    7   21   38 o   18.113   3.5316   4.0638   0.9669   2.9860   2.2180   4.8968   1.7142   15.716   5.5919   20.510   4.3151 -4.793247 7.063215 
1 1 1    7   21   39 o   12.079   3.3224   1.2816   0.8239   0.4977   1.4961   2.2426   1.8340   10.166   4.2901   13.992   5.0742 -3.825562 6.644710 
1 1 1    7   21   40 o   11.957   3.5977   0.9315   0.9801   0.3287   1.5667   1.9384   2.6173   9.9814   4.3063   13.933   5.7646 -3.951988 7.195451 
1 1 1    7   22    0 o  350.483   4.3848  1231.95   21.716  1204.30   44.065  1258.83   42.818  346.581   6.3571  354.385   6.0411 -7.804230 8.769680 
1 1 1    7   22    1 o  151.479   1.7278  232.423   3.2115  239.155   4.9705  220.133   9.0747  154.633   1.6072  148.324   3.0591 6.309753 3.455580 
1 1 1    7   22    2 o  141.426   1.7026  201.510   2.9077  204.549   4.4237  195.680   8.4849  143.009   1.5466  139.842   3.0337 3.166626 3.405225 
1 1 1    7   22    3 o  530.596   5.3762  2806.67   37.696  2922.34   96.839  2732.94   61.723  539.058   8.9822  522.134   5.9106 16.92426 10.75245 
1 1 1    7   22    4 o  103.182   1.1619  105.904   1.6863  117.089   3.6680   96.387   3.1212  108.196   1.6951   98.168   1.5897 10.02852 2.323871 
1 1 1    7   22    5 o  316.383   2.7086  1002.10   12.117  1009.77   24.582  994.642   23.894  317.573   3.8703  315.193   3.7904 2.380157 5.417224 
1 1 1    7   22    6 o  224.710   2.0940  504.081   6.6375  538.457   14.051  473.306   12.580  231.948   3.0290  217.472   2.8923 14.47647 4.188086 
1 1 1    7   22    7 o   14.898   2.1119   2.2814   0.4428   1.0414   0.8141   3.7601   0.9708   10.411   3.4015   19.385   2.5039 -8.973419 4.223742 
1 1 1    7   22    8 o  257.904   2.3161  665.951   8.4472  657.054   16.862  674.881   16.927  256.177   3.2911  259.632   3.2598 -3.454926 4.632227 
1 1 1    7   22    9 o  188.452   1.9078  354.405   5.0622  336.636   9.4802  374.765   10.863  183.405   2.5845  193.499   2.8069 -10.09470 3.815524 
1 1 1    7   22   10 o   52.717   1.0382   27.792   0.7730   25.602   1.5114   30.084   1.5821   50.591   1.4938   54.842   1.4424 -4.250427 2.076496 
1 1 1    7   22   11 o   51.685   1.0359   26.784   0.7448   27.335   1.3578   26.115   1.6497   52.277   1.2987   51.094   1.6143 1.182713 2.071887 
1 1 1    7   22   12 o  142.584   1.5915  203.390   3.2058  201.142   6.2239  205.778   6.6109  141.775   2.1950  143.394   2.3052 -1.619202 3.183043 
1 1 1    7   22   13 f   78.683   1.1679   61.858   1.2891   60.893   2.3900   62.988   2.7986   78.020   1.5317   79.347   1.7635 -1.326279 2.335809 
1 1 1    7   22   14 o  104.795   1.6879  110.135   2.4943  118.370   4.9459  101.757   5.0319  108.758   2.2738  100.830   2.4952 7.928085 3.375862 
1 1 1    7   22   15 o  167.199   1.8492  277.893   4.3410  310.588   9.5662  250.730   7.9473  176.132   2.7156  158.266   2.5107 17.86661 3.698436 
1 1 1    7   22   16 o  136.372   2.3045   0.0000   0.0000  ?   ?   186.154   6.2853  ?   ?   136.372   2.3045      ?      ? 
1 1 1    7   22   17 o  103.131   1.9302   0.0000   0.0000  ?   ?   106.439   3.9813  ?   ?   103.131   1.9302      ?      ? 
1 1 1    7   22   18 o   16.162   2.5902   2.7258   0.5797   2.3409   1.1397   3.1242   1.1796   14.985   3.7966   17.338   3.5244 -2.353251 5.180335 
1 1 1    7   22   19 o   66.408   1.2336   43.975   1.1500   36.243   2.1565   52.808   2.4637   60.176   1.7919   72.640   1.6959 -12.46419 2.467125 
1 1 1    7   22   20 o  171.657   1.9416  294.678   4.7027  273.411   8.9395  318.284   9.9226  165.145   2.7066  178.169   2.7846 -13.02435 3.883217 
1 1 1    7   22   21 o   60.075   1.2339   36.040   1.0384   44.249   2.2241   28.852   1.9476   66.477   1.6729   53.673   1.8144 12.80354 2.467865 
1 1 1    7   22   22 o  103.245   1.3674  106.789   1.9941  105.953   3.8676  107.680   4.1165  102.834   1.8805  103.657   1.9856 -0.8228989 2.734797 
1 1 1    7   22   23 o   77.655   1.3669   60.587   1.4955   63.464   2.9030   57.529   3.0843   79.572   1.8242   75.738   2.0362 3.833740 2.733775 
1 1 1    7   22   24 o  109.728   1.4612  120.001   2.2510  142.897   4.9060  100.590   4.1595  119.336   2.0555  100.120   2.0772 19.21612 2.922354 
1 1 1    7   22   25 o   16.798   3.2341   2.8926   0.7669   2.3531   1.3025   3.6649   1.8647   14.997   4.1854   18.600   4.9316 -3.602663 6.468204 
1 1 1    7   22   26 o   39.227   1.6792   15.277   0.9185   13.283   1.6282   17.858   2.1074   36.344   2.2399   42.110   2.5022 -5.766262 3.358347 
1 1 1    7   22   27 o   70.253   1.4099   49.521   1.3969   55.486   2.9153   44.034   2.6819   74.315   1.9615   66.192   2.0258 8.122353 2.819803 
1 1 1    7   22   28 o   65.066   1.4740   42.614   1.3431   42.728   2.4883   42.480   2.9184   65.194   1.9084   64.938   2.2471 0.2563171 2.948095 
1 1 1    7   22   29 o   64.150   1.3883   41.507   1.2529   42.750   2.3931   40.142   2.6296   65.187   1.8355   63.113   2.0833 2.074223 2.776548 
1 1 1    7   22   30 o   57.516   1.5911   33.669   1.2577   35.190   2.2487   31.740   2.8539   59.088   1.9028   55.943   2.5507 3.145279 3.182275 
1 1 1    7   22   31 o   48.272   1.4124   23.621   0.9592   26.560   1.9292   20.714   1.9077   51.297   1.8804   45.248   2.1081 6.049564 2.824887 
1 1 1    7   22   32 o   13.467   3.0727   1.1887   0.7276  -0.5222   1.1581   4.0796   1.9569   7.7931   3.5141   19.140   5.0415 -11.34698 6.145380 
1 1 1    7   22   33 o   42.137   1.6857   18.044   0.9809   17.642   1.7326   18.567   2.2610   41.695   2.0777   42.578   2.6551 -0.8824615 3.371430 
1 1 1    7   22   34 o   10.385   3.0958   0.3375   0.7535   0.1075   1.3056   0.6513   1.7818   9.2745   3.9642   11.496   4.7561 -2.221039 6.191575 
1 1 1    7   22   35 o   12.192   3.5440   0.8019   0.9971   1.5698   2.0398   0.0676   1.9507   13.444   5.2488   10.939   4.7633 2.505424 7.087928 
1 1 1    7   22   36 o   28.284   2.5365   8.6407   0.9937   7.0932   2.0490   10.098   1.9292   25.573   4.0062   30.995   3.1121 -5.422222 5.072987 
1 1 1    7   22   37 o   11.474   3.6617  -0.1306   1.0874  -0.6298   1.6620   0.8141   3.1457   9.1384   4.1548   13.809   6.0307 -4.670908 7.323384 
1 1 1    7   22   38 o   24.647   3.0209   6.8389   0.9730   6.4819   1.6312   7.3667   2.4115   24.534   3.3244   24.759   5.0449 -0.2247181 6.041780 
1 1 1    7   22   39 o   17.839   3.6046   3.9056   1.1805   6.0856   1.8831   0.2427   3.1642   22.832   4.2820   12.846   5.7997 9.985769 7.209149 
1 1 1    7   22   40 o   13.849   3.5962   2.1253   0.9731   3.5021   2.0244   0.8509   1.8739   16.372   5.3641   11.325   4.7914 5.046824 7.192390 
1 1 1    7   23    0 o   66.440   1.5991   43.316   1.4474   49.600   3.5727   39.036   2.4330   70.410   2.5371   62.470   1.9474 7.940521 3.198292 
1 1 1    7   23    1 o   73.851   1.2184   55.510   1.0168   57.105   1.4868   52.058   3.2164   75.565   0.9838   72.137   2.2294 3.428123 2.436784 
1 1 1    7   23    2 o  240.841   2.5672  586.706   7.7303  602.268   12.147  559.466   21.261  245.349   2.4754  236.333   4.4982 9.016525 5.134299 
1 1 1    7   23    3 o  173.581   1.6668  300.967   4.0809  290.172   7.7599  312.941   8.6077  170.305   2.2782  176.855   2.4336 -6.550034 3.333535 
1 1 1    7   23    4 o  263.311   2.3842  693.605   8.8692  711.942   18.343  676.438   17.172  266.673   3.4392  259.950   3.3030 6.722992 4.768459 
1 1 1    7   23    5 o  158.564   2.1699  251.548   6.8813  251.548   6.8813  ?   ?   158.564   2.1699  ?   ?       ?      ? 
1 1 1    7   23    6 o   86.285   1.0758   74.475   1.3123   74.901   2.5958   74.038   2.6542   86.535   1.4999   86.034   1.5425 0.5007019 2.151517 
1 1 1    7   23    7 o  146.657   1.5027  215.125   3.1156  223.030   6.3437  207.495   6.1225  149.304   2.1244  144.010   2.1257 5.293747 3.005305 
1 1 1    7   23    8 o   25.123   1.3194   6.4129   0.4347   3.3055   0.7834   10.288   0.9769   18.176   2.1549   32.071   1.5230 -13.89475 2.638828 
1 1 1    7   23    9 o   64.096   1.0041   41.123   0.9090   42.243   1.7848   39.961   1.8524   64.987   1.3732   63.206   1.4654 1.781143 2.008260 
1 1 1    7   23   10 o  160.139   1.6466  256.539   3.7182  254.493   7.1055  258.785   7.7998  159.474   2.2278  160.803   2.4253 -1.328857 3.293175 
1 1 1    7   23   11 o  132.661   1.4757  175.890   2.7369  173.712   5.0135  178.508   6.0273  131.765   1.9024  133.557   2.2564 -1.791916 2.951406 
1 1 1    7   23   12 o   84.665   1.1633   71.206   1.3735   66.684   2.4607   76.920   3.1089   81.646   1.5069   87.683   1.7728 -6.036926 2.326700 
1 1 1    7   23   13 o  120.325   1.8998  146.626   3.1273  157.449   5.5972  132.922   7.0871  125.435   2.2311  115.215   3.0756 10.21964 3.799627 
1 1 1    7   23   14 o  123.310   2.8874  152.248   7.1209  152.248   7.1209  ?   ?   123.310   2.8874  ?   ?       ?      ? 
1 1 1    7   23   15 o  133.581   1.5631  178.754   2.9491  188.651   5.8859  168.816   5.9105  137.294   2.1436  129.869   2.2756 7.425156 3.126195 
1 1 1    7   23   16 o  153.786   1.8871  236.236   4.0665  229.481   7.4772  244.288   8.9149  151.398   2.4694  156.175   2.8542 -4.777252 3.774146 
1 1 1    7   23   17 o  113.968   2.0890   0.0000   0.0000  ?   ?   130.010   4.7616  ?   ?   113.968   2.0890      ?      ? 
1 1 1    7   23   18 o  153.888   1.7889  236.263   3.8776  257.277   8.3282  217.955   7.2561  160.258   2.5984  147.517   2.4594 12.74084 3.577724 
1 1 1    7   23   19 o  102.321   1.4082  104.833   2.0375  106.119   4.0612  103.539   4.0888  102.952   1.9724  101.690   2.0104 1.261818 2.816386 
1 1 1    7   23   20 o  119.805   1.8218  140.851   2.9169  128.634   4.7677  160.106   7.5141  113.312   2.1038  126.299   2.9747 -12.98706 3.643505 
1 1 1    7   23   21 o   79.803   1.3506   63.759   1.5232   61.551   2.9614   66.097   3.1365   78.383   1.8891   81.223   1.9308 -2.840065 2.701222 
1 1 1    7   23   22 o   76.700   1.3025   57.551   1.3803   47.128   2.3685   72.112   3.3085   68.584   1.7267   84.816   1.9504 -16.23161 2.604943 
1 1 1    7   23   23 o   59.415   1.3951   35.861   1.1509   42.719   2.2641   28.769   2.3409   65.288   1.7339   53.543   2.1860 11.74487 2.790153 
1 1 1    7   23   24 o   67.053   1.2564   45.103   1.1882   50.052   2.4330   40.378   2.3224   70.655   1.7218   63.450   1.8301 7.204865 2.512722 
1 1 1    7   23   25 o   96.418   1.4067   92.099   1.8948   75.258   3.3946  113.375   4.2885   86.580   1.9604  106.255   2.0180 -19.67507 2.813437 
1 1 1    7   23   26 o   18.467   3.0102   3.6257   0.7462   3.7878   1.2626   3.3915   1.8248   19.048   3.4402   17.887   4.9406 1.161110 6.020377 
1 1 1    7   23   27 o   26.449   2.1705   7.1792   0.7879   7.8674   1.4346   6.3406   1.7480   27.924   2.5688   24.974   3.4995 2.950027 4.341099 
1 1 1    7   23   28 o   24.259   2.8797   6.2991   0.9316   8.0026   1.8125   4.4974   1.9169   28.061   3.2295   20.457   4.7688 7.604177 5.759403 
1 1 1    7   23   29 o   46.532   1.5814   21.866   1.0390   22.063   2.0183   21.658   2.1412   46.763   2.1580   46.301   2.3122 0.4619942 3.162799 
1 1 1    7   23   30 o   22.981   2.6799   5.5782   0.8365   6.0795   1.5790   5.0135   1.7787   24.361   3.2409   21.602   4.2690 2.759119 5.359792 
1 1 1    7   23   31 o   14.188   3.4980   1.7725   0.8638   0.6943   1.4653   3.3208   2.1043   10.944   4.3922   17.433   5.4455 -6.489493 6.996094 
1 1 1    7   23   32 o   36.118   2.1827   13.574   1.0859   9.6799   2.0920   17.778   2.2579   30.552   3.4237   41.683   2.7084 -11.13138 4.365470 
1 1 1    7   23   33 o   30.595   2.2441   9.6454   0.9634   11.615   2.0890   7.9595   1.7879   33.495   3.1183   27.694   3.2280 5.801352 4.488129 
1 1 1    7   23   34 o   29.921   2.6483   9.4907   1.1076   9.4556   2.0398   9.5324   2.4238   30.011   3.3984   29.831   4.0626 0.1806107 5.296583 
1 1 1    7   23   35 o   23.904   2.8837   6.3461   0.9212   5.3238   1.9999   7.2192   1.7080   21.592   4.7592   26.215   3.2577 -4.623838 5.767351 
1 1 1    7   23   36 o   45.174   1.8706   21.084   1.1616   20.198   2.0214   22.281   2.7310   44.288   2.2821   46.060   2.9646 -1.771812 3.741234 
1 1 1    7   23   37 o   23.089   2.7791   5.9546   0.8751   6.2454   1.6466   5.6248   1.8678   24.085   3.4183   22.094   4.3827 1.990950 5.558128 
1 1 1    7   23   38 o   23.811   2.8853   6.4659   0.9294   5.3944   1.9354   7.4557   1.7879   21.356   4.6602   26.266   3.4034 -4.910391 5.770687 
1 1 1    7   23   39 o   25.281   3.0939   7.4541   1.0721   6.1532   2.0890   8.8258   2.2026   22.539   4.7794   28.022   3.9302 -5.482883 6.187786 
1 1 1    7   24    0 o   99.933   1.9450   99.538   2.7138  104.257   6.0641   95.714   4.9121  102.062   2.9708   97.803   2.5112 4.258911 3.889974 
1 1 1    7   24    1 o  155.057   1.7778  242.710   3.4542  248.254   5.4313  233.023   9.4894  157.537   1.7238  152.577   3.1097 4.960373 3.555532 
1 1 1    7   24    2 o   60.507   1.2930   37.640   0.8986   39.469   1.3363   33.884   2.7433   62.821   1.0636   58.193   2.3570 4.627331 2.585909 
1 1 1    7   24    3 o  263.306   2.8828  689.320   9.5246  676.097   14.792  713.229   26.748  259.906   2.8456  266.705   5.0145 -6.798889 5.765637 
1 1 1    7   24    4 o  158.632   1.7171  251.622   3.8452  256.979   8.0148  246.681   7.3912  160.250   2.5007  157.013   2.3537 3.237305 3.434173 
1 1 1    7   24    5 o  241.851   2.3642  584.607   8.0627  609.469   17.062  562.332   15.286  246.706   3.4579  236.995   3.2250 9.711212 4.728426 
1 1 1    7   24    6 o  132.640   1.5301  176.187   2.8517  173.608   6.0733  178.471   5.3760  131.719   2.3054  133.561   2.0126 -1.842041 3.060286 
1 1 1    7   24    7 f  247.738   3.3425   0.0000   0.0000  ?   ?   614.593   16.561  ?   ?   247.738   3.3425      ?      ? 
1 1 1    7   24    8 o  236.041   2.2583  557.821   7.5374  548.791   14.878  567.094   15.277  234.107   3.1775  237.975   3.2098 -3.868637 4.516585 
1 1 1    7   24    9 o  101.406   1.2291  100.465   1.7107   86.259   2.8969  120.954   4.1779   92.860   1.5598  109.951   1.8999 -17.09151 2.458180 
1 1 1    7   24   10 o   82.015   1.1542   67.250   1.3322   66.573   2.5129   68.014   2.8355   81.578   1.5402   82.453   1.7194 -0.8744583 2.308384 
1 1 1    7   24   11 o  214.840   2.1229  462.301   6.4434  466.821   12.604  457.574   13.182  215.922   2.9187  213.757   3.0834 2.165024 4.245743 
1 1 1    7   24   12 o  196.286   2.7972  385.277   7.7439  406.858   16.392  365.952   14.678  201.472   4.0681  191.100   3.8404 10.37230 5.594472 
1 1 1    7   24   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   24   14 o  137.597   1.6512  189.600   3.2070  206.801   6.5249  172.975   6.3068  143.740   2.2697  131.453   2.3989 12.28714 3.302448 
1 1 1    7   24   15 o  294.674   2.9869  867.899   12.403  970.214   26.468  777.673   23.341  310.946   4.2561  278.402   4.1920 32.54413 5.973856 
1 1 1    7   24   16 o   66.739   1.2789   44.229   1.1981   39.408   2.1903   50.052   2.6450   62.756   1.7451   70.722   1.8700 -7.966171 2.557807 
1 1 1    7   24   17 o   87.638   1.3226   76.982   1.6270   78.493   3.0597   75.267   3.4744   88.563   1.7274   86.714   2.0034 1.849838 2.645286 
1 1 1    7   24   18 o  126.490   1.5165  160.002   2.7095  169.012   5.6310  151.646   5.2224  129.916   2.1672  123.064   2.1218 6.851814 3.032942 
1 1 1    7   24   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   24   20 o  131.465   1.6619  173.459   3.0850  166.874   6.2730  179.832   6.0703  128.995   2.4315  133.935   2.2661 -4.939743 3.323780 
1 1 1    7   24   21 o  113.436   1.5194  128.756   2.4330  137.742   5.1057  120.576   4.6479  117.205   2.1781  109.667   2.1191 7.538460 3.038869 
1 1 1    7   24   22 o  106.285   1.4255  113.342   2.1412  118.527   4.2885  108.171   4.2762  108.720   1.9723  103.849   2.0589 4.870811 2.851101 
1 1 1    7   24   23 o   68.012   1.3368   46.437   1.2840   48.811   2.5528   44.034   2.5835   69.769   1.8295   66.255   1.9497 3.514221 2.673638 
1 1 1    7   24   24 o   22.017   2.4036   5.3659   0.6658   2.4576   1.3271   8.2944   1.3363   15.307   4.2069   28.726   2.3259 -13.41945 4.807110 
1 1 1    7   24   25 o   77.594   1.2560   60.453   1.3770   63.750   2.7648   57.182   2.7433   79.709   1.7343   75.479   1.8173 4.230087 2.512019 
1 1 1    7   24   26 o   17.390   3.1121   3.1919   0.8210   4.8599   1.6374   1.5145   1.6466   21.517   3.9525   13.263   4.8081 8.254388 6.224204 
1 1 1    7   24   27 o   23.795   2.4565   6.1143   0.7517   3.7048   1.5268   8.4511   1.4807   18.656   4.1941   28.934   2.5587 -10.27792 4.912980 
1 1 1    7   24   28 o   51.383   1.3435   26.843   0.9521   28.978   1.7388   24.260   2.1043   53.709   1.6187   49.058   2.1447 4.651192 2.687018 
1 1 1    7   24   29 o   16.765   3.2004   2.7230   0.7706   1.2749   1.2319   5.1425   2.0582   11.783   4.1699   21.747   4.8562 -9.964437 6.400826 
1 1 1    7   24   30 o   49.166   1.5336   24.455   1.0649   24.266   2.0644   24.656   2.1995   48.986   2.1071   49.346   2.2287 -0.3596954 3.067106 
1 1 1    7   24   31 o   51.412   1.7272   26.947   1.2511   29.620   2.5037   24.278   2.5006   54.010   2.3178   48.815   2.5613 5.194366 3.454341 
1 1 1    7   24   32 o   29.878   2.0610   9.0860   0.8627   10.672   1.9292   7.8029   1.5606   32.189   2.9967   27.568   2.8305 4.621910 4.122069 
1 1 1    7   24   33 o   16.808   3.6854   3.1447   0.9503   3.1396   1.6312   3.1519   2.2764   16.738   4.6878   16.878   5.6880 -0.1396275 7.370859 
1 1 1    7   24   34 o   10.894   3.4767  -0.2031   0.9339   0.0061   1.3394  -0.6851   3.0843   9.1755   3.9704   12.612   5.7083 -3.436464 6.953332 
1 1 1    7   24   35 o   16.412   3.2810   3.0873   0.8332   3.9168   1.3793   1.8217   2.1043   18.861   3.7900   13.962   5.3569 4.898099 6.562019 
1 1 1    7   24   36 o   19.397   2.7790   4.3643   0.8517   0.6758   1.6896   8.1131   1.7172   11.095   4.6133   27.700   3.0997 -16.60575 5.557972 
1 1 1    7   24   37 o   16.370   3.9939   3.3067   1.1178   3.3178   2.0275   3.2932   2.4914   16.407   5.3681   16.332   5.9149 0.7552528E-01 7.987712 
1 1 1    7   24   38 f   20.599   3.7887   5.3774   1.1735   3.2717   2.2641   7.6431   2.4361   16.144   5.6591   25.053   5.0391 -8.908466 7.577423 
1 1 1    7   24   39 o   12.831   3.7419   0.9920   1.1423   2.1381   1.6589  -1.5421   3.6680   13.562   4.8350   12.100   5.7122 1.462511 7.483713 
1 1 1    7   25    0 f  205.623   2.8443  421.829   8.2107  399.329   15.127  448.542   17.959  199.671   3.7879  211.574   4.2441 -11.90289 5.688617 
1 1 1    7   25    1 o  113.596   1.6783  127.137   2.1056  124.195   2.9891  134.148   7.1240  111.431   1.3412  115.760   3.0770 -4.328934 3.356631 
1 1 1    7   25    2 o  184.838   2.1961  347.683   5.0018  361.353   7.7967  323.220   13.953  190.047   2.0513  179.628   3.8839 10.41893 4.392272 
1 1 1    7   25    3 o  103.594   1.5272  110.410   2.0159  119.740   3.2932   95.684   5.1978  109.411   1.5050   97.778   2.6580 11.63384 3.054463 
1 1 1    7   25    4 o  135.634   1.4359  183.566   2.7472  197.385   5.8153  171.193   5.2070  140.458   2.0701  130.810   1.9903 9.647934 2.871714 
1 1 1    7   25    5 o  121.432   1.3821  147.603   2.3611  146.236   5.0012  148.826   4.4728  120.896   2.0684  121.969   1.8336 -1.072739 2.764117 
1 1 1    7   25    6 o  107.288   1.3263  114.827   2.0037  121.405   4.2977  109.080   3.7540  110.157   1.9507  104.420   1.7975 5.737152 2.652646 
1 1 1    7   25    7 o  114.888   1.3131  131.737   2.1220  126.913   3.9629  137.297   4.5681  112.632   1.7592  117.143   1.9498 -4.511223 2.626111 
1 1 1    7   25    8 o   62.564   1.0896   37.663   0.9303   51.287   2.3378   28.659   1.5452   71.601   1.6325   53.526   1.4434 18.07546 2.179121 
1 1 1    7   25    9 o  104.969   1.3884  110.229   2.0564  109.747   3.9537  110.752   4.2854  104.732   1.8875  105.206   2.0367 -0.4736023 2.776834 
1 1 1    7   25   10 o  144.976   2.4707  210.370   7.1639  210.370   7.1639  ?   ?   144.976   2.4707  ?   ?       ?      ? 
1 1 1    7   25   11 o   85.340   1.5799   70.715   1.8305   60.208   3.0290   86.762   4.6264   77.573   1.9523   93.106   2.4845 -15.53285 3.159807 
1 1 1    7   25   12 o  154.096   3.1000  237.803   9.5539  237.803   9.5539  ?   ?   154.096   3.1000  ?   ?       ?      ? 
1 1 1    7   25   13 o  185.092   2.0838  343.106   5.4374  342.927   10.396  343.302   11.400  185.054   2.8088  185.129   3.0790 -0.7511902E-01 4.167679 
1 1 1    7   25   14 o  205.173   2.2923  422.347   6.6300  434.976   12.819  408.818   13.732  208.374   3.0761  201.971   3.3995 6.402664 4.584589 
1 1 1    7   25   15 o  110.474   1.5175  122.605   2.3564  130.784   4.5527  113.830   4.8845  114.315   1.9913  106.634   2.2903 7.680672 3.034925 
1 1 1    7   25   16 o   85.315   1.3817   73.009   1.6571   75.540   3.1580   70.214   3.4867   86.880   1.8175   83.750   2.0816 3.129509 2.763385 
1 1 1    7   25   17 o  113.281   1.5065  126.949   2.3628  116.014   4.1257  141.604   5.5296  107.654   1.9162  118.907   2.3252 -11.25279 3.013002 
1 1 1    7   25   18 o   78.113   1.5097   61.037   1.6628   59.459   3.1611   62.789   3.5082   77.054   2.0512   79.173   2.2156 -2.118835 3.019304 
1 1 1    7   25   19 o   66.871   1.1674   44.573   1.0820   43.088   1.9200   46.492   2.4791   65.609   1.4632   68.133   1.8193 -2.523972 2.334707 
1 1 1    7   25   20 f   60.486   1.2458   37.002   1.0505   41.709   2.0214   31.909   2.1873   64.540   1.5660   56.432   1.9380 8.108498 2.491601 
1 1 1    7   25   21 o   49.412   1.3334   24.474   0.9013   24.468   1.5698   24.481   2.1166   49.424   1.5881   49.401   2.1423 0.2202988E-01 2.666703 
1 1 1    7   25   22 o   96.503   1.2941   93.299   1.7622  103.311   3.6434   83.921   3.4130  101.519   1.7944   91.488   1.8653 10.03059 2.588294 
1 1 1    7   25   23 o   44.441   1.3790   19.749   0.8640   17.916   1.6312   21.814   1.8371   42.257   1.9301   46.625   1.9700 -4.368046 2.757990 
1 1 1    7   25   24 o   44.061   1.3039   19.472   0.8120   18.976   1.5821   19.996   1.6681   43.486   1.8191   44.635   1.8686 -1.149097 2.607803 
1 1 1    7   25   25 o   32.040   1.9093   10.489   0.8463   7.9073   1.6773   13.117   1.7080   27.976   2.9977   36.103   2.3655 -8.126110 3.818641 
1 1 1    7   25   26 o   51.450   1.3245   26.858   0.9412   28.954   1.7234   24.336   2.0736   53.715   1.6042   49.184   2.1080 4.530827 2.648974 
1 1 1    7   25   27 o   24.891   2.3084   6.3410   0.8040   7.0410   1.5575   5.5941   1.6620   26.357   2.9546   23.425   3.5474 2.932657 4.616705 
1 1 1    7   25   28 o  102.209   1.5640  105.097   2.2437  100.783   4.1411  110.199   4.8968   99.985   2.0708  104.433   2.3444 -4.447823 3.128061 
1 1 1    7   25   29 o   35.151   2.0373   12.573   1.0062   12.303   1.8770   12.884   2.1688   34.786   2.6979   35.516   3.0534 -0.7293205 4.074508 
1 1 1    7   25   30 o   61.787   1.6265   39.155   1.3952   43.629   2.6358   34.124   2.9645   65.685   2.0064   57.889   2.5605 7.795261 3.252930 
1 1 1    7   25   31 o   21.295   2.6800   5.0293   0.7555   6.8352   1.4592   3.0904   1.5667   25.829   2.8248   16.761   4.5552 9.067116 5.359980 
1 1 1    7   25   32 o   56.013   1.6244   31.973   1.2671   32.105   2.3071   31.811   2.8109   56.246   2.0509   55.780   2.5196 0.4661713 3.248775 
1 1 1    7   25   33 o   17.868   2.8317   3.5566   0.7464   5.3176   1.4807   1.7664   1.5053   22.553   3.2827   13.182   4.6150 9.371034 5.663363 
1 1 1    7   25   34 o   10.036   3.0782   0.1592   0.7298   0.1198   1.1336   0.2304   2.0490   8.6858   3.7026   11.386   4.9186 -2.700206 6.156466 
1 1 1    7   25   35 o   16.258   4.0062   2.5730   1.2977   4.3346   2.0429  -0.4946   3.5574   19.108   5.2055   13.408   6.0912 5.700293 8.012492 
1 1 1    7   25   36 o   22.346   3.7441   6.0237   1.1679   5.0565   2.2180   7.0994   2.4668   20.356   5.3699   24.337   5.2188 -3.981127 7.488150 
1 1 1    7   25   37 o   13.261   3.7371   1.6293   1.0465   1.8770   2.2456   1.4131   1.9599   13.826   5.4765   12.697   5.0864 1.129718 7.474211 
1 1 1    7   25   38 o   22.523   3.3851   6.0667   1.0324   5.2992   1.8432   7.0441   2.3470   21.102   4.5003   23.943   5.0578 -2.840628 6.770111 
1 1 1    7   25   39 o   30.071   2.5229   9.7645   1.0403   7.0748   1.7572   13.667   2.5498   25.238   3.4812   34.904   3.6526 -9.665422 5.045780 
1 1 1    7   26    0 o  233.028   3.2409  543.908   10.663  529.170   20.490  559.899   22.232  229.756   4.4591  236.300   4.7042 -6.544296 6.481774 
1 1 1    7   26    1 o   86.293   1.3374   74.990   1.3027   75.795   1.8924   73.212   4.1810   87.054   1.0869   85.532   2.4441 1.522003 2.674875 
1 1 1    7   26    2 o  266.617   2.8470  722.253   9.6193  750.449   15.372  675.108   25.703  273.807   2.8071  259.426   4.9539 14.38062 5.693953 
1 1 1    7   26    3 o  122.015   1.9161  145.297   2.9601  135.650   4.5711  163.022   8.3988  116.440   1.9629  127.590   3.2913 -11.15059 3.832192 
1 1 1    7   26    4 o  105.603   1.5738  108.995   1.9115  104.620   2.7648  118.794   6.1931  102.271   1.3517  108.934   2.8426 -6.662651 3.147622 
1 1 1    7   26    5 o  139.642   1.4769  194.761   2.9113  184.409   5.5634  206.125   6.1071  135.758   2.0490  143.526   2.1275 -7.767746 2.953787 
1 1 1    7   26    6 o  110.834   1.3245  122.038   2.0578  134.569   4.5681  111.765   3.7448  115.972   1.9695  105.696   1.7715 10.27621 2.648960 
1 1 1    7   26    7 o   68.877   1.0293   47.282   0.9947   45.155   1.8309   49.812   2.1780   67.188   1.3625   70.565   1.5433 -3.377022 2.058683 
1 1 1    7   26    8 f  202.020   2.9576   0.0000   0.0000  ?   ?   408.662   11.950  ?   ?   202.020   2.9576      ?      ? 
1 1 1    7   26    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   26   10 o   73.291   1.6049   53.489   1.6389   51.173   2.9430   56.399   3.6987   71.514   2.0576   75.067   2.4636 -3.552795 3.209839 
1 1 1    7   26   11 o  178.929   2.5990  321.912   6.5363  340.820   12.577  301.452   13.609  184.445   3.4094  173.414   3.9238 11.03056 5.198093 
1 1 1    7   26   12 o  148.443   1.8075  220.444   3.7901  214.628   7.3267  226.677   7.8520  146.420   2.5019  150.467   2.6092 -4.046280 3.614940 
1 1 1    7   26   13 o  217.890   2.2800  475.203   7.0167  512.326   14.506  440.423   13.591  226.126   3.2075  209.654   3.2412 16.47189 4.559973 
1 1 1    7   26   14 o  253.658   2.5895  644.829   9.2821  684.048   19.019  607.442   18.131  261.192   3.6408  246.124   3.6833 15.06731 5.178970 
1 1 1    7   26   15 o  139.510   2.5235   0.0000   0.0000  ?   ?   194.921   7.0410  ?   ?   139.510   2.5235      ?      ? 
1 1 1    7   26   16 o  145.411   1.7443  211.031   3.5599  201.376   6.5618  222.480   7.7814  141.803   2.3137  149.018   2.6109 -7.215652 3.488538 
1 1 1    7   26   17 o   44.287   1.7367   19.718   1.0717   20.355   1.9722   18.960   2.3470   45.082   2.1874   43.492   2.6982 1.589439 3.473465 
1 1 1    7   26   18 o   22.345   1.8721   4.8501   0.5732   3.8861   0.9615   6.2730   1.4193   19.688   2.4420   25.002   2.8382 -5.314707 3.744173 
1 1 1    7   26   19 o   41.755   1.4178   17.651   0.8241   21.252   1.6497   14.057   1.6466   46.062   1.7907   37.447   2.1986 8.615204 2.835533 
1 1 1    7   26   20 o   64.252   1.2697   41.370   1.1524   44.338   2.3439   38.498   2.2671   66.523   1.7618   61.982   1.8289 4.540180 2.539392 
1 1 1    7   26   21 o   67.253   1.3660   45.362   1.2983   45.859   2.5528   44.848   2.6419   67.632   1.8873   66.874   1.9753 0.7576370 2.731968 
1 1 1    7   26   22 o   39.741   1.5584   15.916   0.8711   17.148   1.6988   14.620   1.7879   41.336   2.0549   38.147   2.3435 3.189220 3.116798 
1 1 1    7   26   23 o   69.413   1.3741   48.337   1.3437   55.023   2.7894   42.123   2.5928   74.049   1.8835   64.776   2.0013 9.273178 2.748219 
1 1 1    7   26   24 o   71.931   1.2625   51.848   1.2821   47.558   2.4668   56.491   2.6696   68.837   1.7918   75.026   1.7791 -6.189110 2.525013 
1 1 1    7   26   25 o   9.4004   2.8478  -0.0274   0.6360  -0.3195   1.0476   0.4239   1.6189   7.7611   3.4301   11.040   4.5470 -3.278493 5.695676 
1 1 1    7   26   26 o   73.356   1.4022   54.104   1.4379   53.966   2.6419   54.270   3.1549   73.289   1.8024   73.423   2.1485 -0.1338120 2.804386 
1 1 1    7   26   27 o   96.429   1.3836   93.766   1.8785   96.885   3.6096   90.381   3.9168   98.141   1.8390   94.716   2.0676 3.424446 2.767135 
1 1 1    7   26   28 o   17.901   3.0451   3.4673   0.7655   2.9123   1.5544   4.0059   1.5084   16.451   4.5660   19.351   4.0301 -2.900579 6.090220 
1 1 1    7   26   29 o   27.656   2.1443   7.7507   0.8255   10.088   1.8371   5.8429   1.4991   31.430   2.9224   23.881   3.1387 7.548866 4.288611 
1 1 1    7   26   30 o   42.902   1.7639   18.582   1.0310   17.793   1.7603   19.698   2.4883   41.920   2.0995   43.884   2.8351 -1.963638 3.527894 
1 1 1    7   26   31 o   48.116   1.7223   23.789   1.1502   25.553   2.1320   21.722   2.4975   50.179   2.1244   46.054   2.7115 4.125233 3.444608 
1 1 1    7   26   32 o   23.839   2.7304   6.3145   0.8434   4.6141   1.8616   7.7230   1.5421   20.297   4.6786   27.381   2.8160 -7.084003 5.460727 
1 1 1    7   26   33 o   29.138   2.9297   9.1256   1.2013   8.9641   2.2641   9.3082   2.5590   28.978   3.9066   29.298   4.3671 -0.3204250 5.859435 
1 1 1    7   26   34 o   29.800   2.8012   9.5452   1.1064   13.916   2.5006   6.0764   1.9845   36.299   3.4445   23.302   4.4184 12.99693 5.602388 
1 1 1    7   26   35 o   29.248   2.9012   9.6121   1.1318   11.600   2.1995   7.5049   2.3316   33.005   3.3322   25.492   4.7503 7.512941 5.802488 
1 1 1    7   26   36 o   12.807   3.7433   1.1464   1.1240   1.8217   2.0736   0.3471   2.4545   13.560   5.2924   12.055   5.2953 1.504418 7.486681 
1 1 1    7   26   37 o   14.095   3.6006   2.1641   0.9115   2.4699   1.4500   1.6466   2.4545   14.525   4.5169   13.665   5.6085 0.8606157 7.201188 
1 1 1    7   26   38 o   17.294   3.3702   3.6997   0.8650   4.2271   1.5483   3.0321   1.9599   18.972   4.1925   15.616   5.2779 3.355361 6.740430 
1 1 1    7   27    0 o   50.674   1.7609   25.719   1.2550   29.854   2.5989   21.857   2.4269   54.617   2.3792   46.730   2.5967 7.887161 3.521843 
1 1 1    7   27    1 o  165.241   2.1113  282.761   4.1588  302.810   6.3928  245.437   11.901  173.974   1.8373  156.509   3.8020 17.46524 4.222660 
1 1 1    7   27    2 o  207.412   2.3209  441.794   6.0989  473.877   9.8642  389.827   15.977  217.609   2.2665  197.215   4.0508 20.39445 4.641744 
1 1 1    7   27    3 o   58.226   1.1998   30.947   0.7378   27.313   0.9984   41.235   2.8262   52.259   0.9552   64.193   2.2014 -11.93412 2.399694 
1 1 1    7   27    4 o  189.163   2.2283  357.437   4.9905  355.679   7.4373  361.024   15.170  188.541   1.9723  189.786   3.9965 -1.244446 4.456684 
1 1 1    7   27    5 o  226.568   2.1060  513.942   6.7453  509.651   13.246  518.393   13.744  225.609   2.9357  227.527   3.0203 -1.918335 4.211975 
1 1 1    7   27    6 o  100.307   1.2384  100.002   1.7464  113.532   3.8123   88.566   3.2225  106.525   1.7894   94.088   1.7125 12.43704 2.476817 
1 1 1    7   27    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   27    8 o   61.515   1.6570   37.304   1.3738   34.815   2.2856   41.054   3.4437   58.989   1.9373   64.041   2.6887 -5.052315 3.313927 
1 1 1    7   27    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   27   10 o   62.976   1.0970   38.609   0.9434   32.889   1.5790   47.100   2.3439   57.340   1.3769   68.613   1.7081 -11.27305 2.193940 
1 1 1    7   27   11 o   52.065   1.1873   26.724   0.8588   23.522   1.5053   30.978   1.9999   48.489   1.5522   55.642   1.7971 -7.152424 2.374622 
1 1 1    7   27   12 o  187.570   2.7040  352.318   10.144  352.318   10.144  ?   ?   187.570   2.7040  ?   ?       ?      ? 
1 1 1    7   27   13 o   75.510   1.2472   56.906   1.3286   61.329   2.8078   52.934   2.5221   78.287   1.7933   72.733   1.7338 5.554207 2.494376 
1 1 1    7   27   14 o   39.085   1.3075   15.006   0.7041   13.213   1.2073   17.517   1.6896   36.338   1.6612   41.833   2.0195 -5.495319 2.614939 
1 1 1    7   27   15 f   14.735   2.8923   2.2467   0.6276   2.5129   1.1981   1.9538   1.3179   15.515   3.8697   13.954   4.2996 1.560849 5.784519 
1 1 1    7   27   16 o   71.614   1.4182   51.228   1.4108   50.243   2.5283   52.473   3.1918   70.846   1.7843   72.383   2.2048 -1.536224 2.836374 
1 1 1    7   27   17 o  118.413   2.0559  139.806   3.4183  127.555   6.2669  154.506   7.5203  112.761   2.7788  124.065   3.0308 -11.30456 4.111869 
1 1 1    7   27   18 o   55.983   1.1885   31.382   0.9311   31.350   1.7172   31.420   2.0337   55.958   1.5344   56.008   1.8155 -0.4990768E-01 2.377075 
1 1 1    7   27   19 o   35.081   1.3538   12.383   0.6576   12.773   1.1889   11.901   1.4715   35.711   1.6646   34.452   2.1356 1.259075 2.707656 
1 1 1    7   27   20 o   58.082   1.2935   33.631   1.0368   32.407   1.8186   35.254   2.4115   56.875   1.5988   59.288   2.0337 -2.413174 2.586917 
1 1 1    7   27   21 o   50.957   1.2346   26.013   0.8852   25.740   1.6681   26.321   1.8862   50.680   1.6457   51.234   1.8408 -0.5544052 2.469180 
1 1 1    7   27   22 o   60.443   1.3235   36.689   1.1292   37.918   2.2118   35.408   2.3071   61.485   1.7987   59.401   1.9419 2.084419 2.646955 
1 1 1    7   27   23 o   69.329   1.3922   48.504   1.3491   51.287   2.5344   45.337   2.8846   71.493   1.7725   67.165   2.1474 4.328606 2.784433 
1 1 1    7   27   24 o   39.890   1.5251   15.939   0.8494   15.385   1.5391   16.623   1.8954   39.136   1.9663   40.644   2.3318 -1.507549 3.050166 
1 1 1    7   27   25 o   45.469   1.6312   21.026   1.0235   22.591   1.8678   19.129   2.2641   47.404   1.9701   43.535   2.6003 3.869148 3.262312 
1 1 1    7   27   26 o   11.624   3.4823   0.0633   1.0046   0.8049   1.7633  -0.9185   2.3347   12.056   4.8267   11.193   5.0208 0.8635063 6.964574 
1 1 1    7   27   27 o   23.098   2.8071   5.5287   0.8943   5.0043   1.6343   6.1624   1.9753   21.749   3.8985   24.447   4.0400 -2.698206 5.614211 
1 1 1    7   27   28 o   62.671   1.4946   39.714   1.3002   39.988   2.3470   39.374   2.9153   62.985   1.8631   62.358   2.3376 0.6274567 2.989248 
1 1 1    7   27   29 o   31.814   1.7827   10.387   0.7904   11.446   1.5022   9.2098   1.6681   33.600   2.2354   30.028   2.7776 3.572266 3.565420 
1 1 1    7   27   30 o   57.285   1.5920   33.315   1.2880   35.998   2.6358   30.751   2.5190   59.555   2.2129   55.015   2.2894 4.539642 3.184079 
1 1 1    7   27   31 o   35.738   2.2943   13.183   1.1488   12.506   2.1012   13.999   2.5344   34.816   3.0177   36.660   3.4566 -1.844082 4.588515 
1 1 1    7   27   32 f   32.307   2.1904   10.612   0.9799   14.085   2.3040   8.0425   1.7050   36.790   3.1313   27.823   3.0639 8.966932 4.380899 
1 1 1    7   27   33 o   16.716   3.7384   3.2150   0.9883   3.2010   1.9968   3.2287   1.9569   16.687   5.3183   16.745   5.2554 -0.5835152E-01 7.476846 
1 1 1    7   27   34 o   13.417   3.6961   1.2893   1.0851   2.7740   2.1473  -0.2273   2.1934   15.739   5.5118   11.096   4.9260 4.643733 7.392228 
1 1 1    7   27   35 o   30.845   2.2782   10.094   0.9905   9.6768   1.8739   10.562   2.1012   30.239   3.0985   31.451   3.3405 -1.211885 4.556306 
1 1 1    7   27   36 o   22.398   3.3672   5.7015   0.9643   4.6571   1.5237   7.5018   2.6266   20.254   3.9007   24.542   5.4898 -4.287563 6.734445 
1 1 1    7   27   37 o   11.192   3.2667   0.8603   0.8349   1.1121   1.4684   0.5284   1.9354   11.243   4.4363   11.142   4.7963 0.1007719 6.533412 
1 1 1    7   27   38 o   14.912   3.8936   2.7327   1.0821   2.8815   2.2856   2.5989   2.0552   15.200   5.6446   14.624   5.3647 0.5763988 7.787274 
1 1 1    7   28    0 o   77.032   1.4830   61.151   1.3264   64.497   1.9907   54.470   3.9752   80.301   1.2395   73.764   2.6945 6.536972 2.965950 
1 1 1    7   28    1 f  148.592   1.9631  219.320   3.2632  216.622   4.6817  225.528   10.770  147.153   1.5908  150.031   3.5894 -2.878082 3.926109 
1 1 1    7   28    2 o  179.135   2.1788  320.088   4.6371  317.608   6.9212  325.125   14.051  178.165   1.9424  180.106   3.9009 -1.940826 4.357686 
1 1 1    7   28    3 o  193.852   2.2048  378.433   5.3613  383.886   8.4142  368.858   14.776  195.862   2.1480  191.842   3.8512 4.020035 4.409694 
1 1 1    7   28    4 o  107.290   1.7259  115.571   2.4240  116.813   3.9690  113.624   6.2269  108.053   1.8366  106.527   2.9227 1.526146 3.451873 
1 1 1    7   28    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   28    6 o   59.528   1.6599   34.289   1.3411   28.557   2.2118   43.119   3.4068   53.423   2.0701   65.634   2.5954 -12.21068 3.319829 
1 1 1    7   28    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   28    8 f  167.273   2.2568  280.047   5.3187  276.265   10.088  284.264   11.250  166.092   3.0370  168.454   3.3391 -2.362091 4.513633 
1 1 1    7   28    9 o   37.620   1.2537   14.286   0.6525   18.533   1.3609   10.374   1.2534   43.041   1.5809   32.198   1.9463 10.84274 2.507500 
1 1 1    7   28   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   28   11 o  158.417   2.3900  251.237   7.5725  251.237   7.5725  ?   ?   158.417   2.3900  ?   ?       ?      ? 
1 1 1    7   28   12 o   68.807   1.1468   47.367   1.1158   47.118   2.2057   47.622   2.2579   68.624   1.6071   68.990   1.6364 -0.3652191 2.293594 
1 1 1    7   28   13 o   72.553   1.1519   52.727   1.1661   53.256   2.1381   52.092   2.5651   72.958   1.4653   72.148   1.7777 0.8105698 2.303750 
1 1 1    7   28   14 o   83.799   1.2896   70.287   1.5273   74.290   3.0966   66.392   3.0136   86.154   1.7971   81.443   1.8501 4.710495 2.579273 
1 1 1    7   28   15 o   20.173   2.5548   4.1910   0.6435   4.2670   1.0291   4.0643   1.7172   20.637   2.4934   19.710   4.4599 0.9269943 5.109590 
1 1 1    7   28   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   28   17 o   66.856   1.2244   44.768   1.1571   45.054   2.2764   44.473   2.3531   67.075   1.6969   66.638   1.7656 0.4374771 2.448842 
1 1 1    7   28   18 o   8.9889   2.7484  -0.2185   0.6489  -0.6851   1.3947   0.1874   1.2134   8.6009   3.8685   9.3770   3.9050 -0.7760925 5.496805 
1 1 1    7   28   19 o   98.404   1.5174   96.579   2.0964  105.511   4.6080   89.125   3.8461  102.539   2.2470   94.270   2.0400 8.269051 3.034839 
1 1 1    7   28   20 o   56.900   1.2933   31.843   1.0214   26.686   1.7787   38.799   2.3992   51.600   1.7235   62.201   1.9286 -10.60030 2.586529 
1 1 1    7   28   21 o   46.360   1.4524   21.438   0.9446   19.738   1.7265   23.492   2.0859   44.352   1.9463   48.368   2.1563 -4.015743 2.904768 
1 1 1    7   28   22 o   8.2987   2.5592  -0.4616   0.5928  -1.6620   1.4930   0.3287   0.9830   7.7812   3.6649   8.8162   3.5730 -1.035021 5.118360 
1 1 1    7   28   23 o   23.783   2.7414   5.8805   0.8847   4.3745   1.6988   7.5172   1.8463   20.326   4.3099   27.239   3.3890 -6.913200 5.482769 
1 1 1    7   28   24 o   72.393   1.3641   52.891   1.3766   55.231   2.5498   50.144   2.9921   74.177   1.7187   70.608   2.1188 3.568268 2.728249 
1 1 1    7   28   25 o   38.652   1.7655   14.928   0.9558   12.328   1.7388   18.103   2.1228   34.952   2.4874   42.352   2.5061 -7.400131 3.530929 
1 1 1    7   28   26 o   66.701   1.4640   45.286   1.3350   48.138   2.3777   41.635   3.0443   69.199   1.7180   64.203   2.3709 4.996323 2.927923 
1 1 1    7   28   27 o   26.942   2.2851   7.2734   0.8540   6.0426   1.4838   8.9426   2.0122   24.342   3.0478   29.541   3.4056 -5.199366 4.570255 
1 1 1    7   28   28 o   21.307   3.0122   4.5915   0.8697   2.8170   1.4346   7.3236   2.2088   16.124   4.3486   26.489   4.1692 -10.36489 6.024351 
1 1 1    7   28   29 o   42.648   1.8142   18.652   1.0564   19.390   1.8616   17.682   2.4422   43.754   2.1274   41.543   2.9394 2.210789 3.628484 
1 1 1    7   28   30 o   71.244   1.5901   51.582   1.6016   53.545   3.2594   49.686   3.1488   72.577   2.2455   69.910   2.2520 2.667152 3.180219 
1 1 1    7   28   31 f   18.333   3.0528   3.6848   0.8617   5.8614   1.7357   1.5391   1.7111   23.618   3.6744   13.047   4.8762 10.57096 6.105659 
1 1 1    7   28   32 o   28.829   2.8019   9.1401   1.0476   10.116   1.8432   7.8551   2.4269   31.216   2.9524   26.441   4.7629 4.774210 5.603748 
1 1 1    7   28   33 o   49.153   1.5686   24.597   1.0787   23.252   1.9599   26.244   2.3992   47.747   2.0524   50.560   2.3727 -2.813198 3.137194 
1 1 1    7   28   34 o   11.582   3.6585   0.0770   1.0075   0.5837   1.3885  -1.2626   3.6710   10.248   4.2143   12.917   5.9815 -2.668865 7.317004 
1 1 1    7   28   35 o   32.513   2.2426   10.796   0.9849   8.4941   1.6036   14.460   2.5528   28.419   2.8213   36.608   3.4867 -8.188839 4.485215 
1 1 1    7   28   36 o   11.192   3.2733   0.7095   0.8549   0.0492   1.6435   1.4254   1.7818   9.9191   4.3452   12.464   4.8968 -2.545120 6.546688 
1 1 1    7   28   37 o   17.313   4.1140   3.9181   1.1885   3.8830   2.2702   3.9567   2.4945   17.300   5.6803   17.325   5.9527 -0.2513504E-01 8.228055 
1 1 1    7   29    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   29    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   29    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   29    3 o   84.499   2.1083   72.185   1.8034   73.009   2.4791   69.986   6.6171   85.433   1.4509   83.566   3.9592 1.867126 4.216696 
1 1 1    7   29    4 o   88.318   2.0831   79.492   1.8670   81.171   2.5774   75.080   6.7738   90.082   1.4306   86.555   3.9130 3.527344 4.166298 
1 1 1    7   29    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   29    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   29    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   29    8 o   95.371   1.2245   90.698   1.6429   96.246   3.5482   85.915   3.0597   98.076   1.8089   92.667   1.6509 5.408546 2.448999 
1 1 1    7   29    9 o  107.315   1.2965  115.327   1.9640  117.989   3.8277  112.521   4.0335  108.591   1.7624  106.040   1.9019 2.551285 2.592958 
1 1 1    7   29   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   29   11 o   61.783   1.1769   37.803   1.0122   34.514   1.7940   42.062   2.3224   58.734   1.5273   64.833   1.7911 -6.098888 2.353843 
1 1 1    7   29   12 o   62.638   1.1721   39.481   1.0299   45.051   2.0521   33.869   2.0675   67.101   1.5291   58.174   1.7769 8.926311 2.344294 
1 1 1    7   29   13 o   14.927   2.6186   2.3273   0.6261   3.6864   0.9708  -0.1413   1.7633   19.183   2.5302   10.670   4.5853 8.512888 5.237116 
1 1 1    7   29   14 o  100.219   1.4452  100.863   2.0360  105.855   3.9045   95.422   4.2547  102.827   1.8986   97.611   2.1794 5.216133 2.890413 
1 1 1    7   29   15 o   69.499   2.4223   48.415   3.3669   48.415   3.3669  ?   ?    69.499   2.4223  ?   ?       ?      ? 
1 1 1    7   29   16 o   93.346   1.4489   87.202   1.9058   99.226   3.9813   76.161   3.6557   99.516   2.0003   87.177   2.0967 12.33813 2.897841 
1 1 1    7   29   17 o   20.355   1.9178   4.4398   0.4958   5.6863   0.9155   2.9676   1.0813   23.822   1.9215   16.889   3.3196 6.932667 3.835575 
1 1 1    7   29   18 o   43.865   1.2707   19.333   0.7852   20.518   1.5329   18.088   1.6097   45.253   1.6937   42.478   1.8948 2.774441 2.541439 
1 1 1    7   29   19 f   19.343   2.5440   3.9380   0.6689   5.3207   1.3517   2.5835   1.3240   22.993   2.9393   15.693   4.1531 7.300140 5.088051 
1 1 1    7   29   20 o  114.019   1.5733  130.566   2.5367  132.090   5.0749  129.042   5.0719  114.687   2.2125  113.351   2.2372 1.336075 3.146511 
1 1 1    7   29   21 o   27.631   2.0018   7.4895   0.7389   6.6785   1.2012   8.7859   1.9200   25.774   2.3301   29.488   3.2556 -3.713776 4.003526 
1 1 1    7   29   22 o   31.069   1.9367   9.7614   0.8474   10.405   1.6558   9.0870   1.7357   32.136   2.5763   30.003   2.8925 2.133228 3.873477 
1 1 1    7   29   23 o   35.957   1.6572   13.146   0.8307   15.292   1.6312   10.918   1.6927   39.003   2.0912   32.911   2.5716 6.091511 3.314492 
1 1 1    7   29   24 o   9.2821   2.9901  -1.1742   0.8829  -0.4762   1.6435  -1.9845   1.9077   9.6963   4.2895   8.8678   4.1668 0.8284760 5.980128 
1 1 1    7   29   25 o   39.926   1.8249   15.773   1.0101   12.881   1.7510   19.716   2.3869   35.714   2.4515   44.138   2.7039 -8.424278 3.649813 
1 1 1    7   29   26 o   18.520   3.1941   3.7341   0.8502   4.6326   1.4500   2.4607   2.0552   21.284   3.4063   15.757   5.4042 5.527172 6.388138 
1 1 1    7   29   27 o   28.552   2.4219   8.2736   0.9646   7.2929   1.7142   9.5355   2.2057   26.686   3.2117   30.417   3.6258 -3.730459 4.843706 
1 1 1    7   29   28 o   13.064   3.5914   0.9453   0.9958  -0.3779   1.8155   2.5528   2.2057   10.223   4.5172   15.906   5.5847 -5.682668 7.182893 
1 1 1    7   29   29 o   24.655   3.0943   6.5740   1.0400   7.1055   1.9630   5.9750   2.2118   26.094   3.7613   23.216   4.9143 2.878635 6.188546 
1 1 1    7   29   30 f   28.005   3.1492   8.8809   1.1200   10.893   2.0029   6.3283   2.5405   32.470   3.0843   23.539   5.4916 8.930817 6.298483 
1 1 1    7   29   31 o   62.263   1.5036   39.461   1.3230   37.352   2.5743   41.690   2.7218   60.554   2.1257   63.973   2.1273 -3.418537 3.007300 
1 1 1    7   29   32 o   30.671   2.1590   10.029   0.9023   11.738   1.6835   8.0548   1.9446   33.765   2.4929   27.577   3.5257 6.188261 4.317994 
1 1 1    7   29   33 o   13.994   3.6864   1.7052   0.8861   0.7127   1.3486   3.6065   2.5835   10.460   4.2073   17.527   6.0546 -7.066322 7.372851 
1 1 1    7   29   34 o   12.086   3.7692   0.2443   1.1663   0.6513   1.7879  -0.5192   3.3546   11.259   4.7175   12.914   5.8799 -1.655374 7.538424 
1 1 1    7   29   35 o   10.368   3.0893   0.4503   0.7820  -0.0645   1.5206   0.9953   1.6097   9.3964   4.1454   11.339   4.5817 -1.942464 6.178647 
1 1 1    7   29   36 o   22.544   4.0211   6.5230   1.2882   5.2869   2.4361   7.9104   2.7341   20.135   5.7579   24.953   5.6145 -4.817947 8.042130 
1 1 1    7   29   37 o   11.336   3.4860  -0.1529   1.1274  -2.2333   2.2456   1.9446   2.2641   9.0088   4.3235   13.663   5.4695 -4.653687 6.971992 
1 1 1    7   30    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   30    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   30    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   30    3 o  325.668   3.6377  1084.12   15.956  1182.54   27.989  953.619   37.116  343.424   4.0750  307.913   6.0270 35.51132 7.275325 
1 1 1    7   30    4 o   81.952   1.5198   71.669   1.5742   87.699   2.7095   49.441   3.7571   93.631   1.4469   70.272   2.6732 23.35960 3.039681 
1 1 1    7   30    5 f  106.033   1.7599  111.485   2.3331  108.841   3.6065  116.330   6.6079  104.299   1.7289  107.767   3.0658 -3.467896 3.519711 
1 1 1    7   30    6 o   35.115   2.1798   12.594   0.9648   13.268   1.5421   11.468   2.5774   36.410   2.1177   33.819   3.8106 2.591167 4.359511 
1 1 1    7   30    7 o   99.152   1.2785   98.369   1.7924  101.333   3.6157   95.456   3.5543  100.633   1.7965   97.671   1.8195 2.962433 2.556961 
1 1 1    7   30    8 o   54.182   1.0936   29.085   0.8305   25.270   1.5053   33.780   1.8524   50.259   1.4975   58.106   1.5940 -7.847363 2.187109 
1 1 1    7   30    9 o  126.603   2.0407  160.420   5.1671  160.420   5.1671  ?   ?   126.603   2.0407  ?   ?       ?      ? 
1 1 1    7   30   10 o  142.527   1.6220  203.182   3.2563  199.572   6.1594  207.231   6.9089  141.194   2.1812  143.861   2.4013 -2.667114 3.243999 
1 1 1    7   30   11 o  153.202   1.7866  234.124   3.8562  257.584   8.2698  213.627   7.2253  160.358   2.5785  146.046   2.4737 14.31245 3.573216 
1 1 1    7   30   12 o   8.3680   2.7986  -2.0820   0.8731  -2.4791   1.6927  -1.6589   1.8033   7.8005   3.7461   8.9355   4.1587 -1.134986 5.597122 
1 1 1    7   30   13 f   32.105   2.1781   9.9876   0.9580   7.2161   1.6159   14.024   2.3531   26.823   3.0121   37.388   3.1470 -10.56464 4.356142 
1 1 1    7   30   14 o  124.224   2.9267  154.859   7.2714  154.859   7.2714  ?   ?   124.224   2.9267  ?   ?       ?      ? 
1 1 1    7   30   15 o  119.562   1.5588  143.224   2.6221  142.209   4.9428  144.372   5.5849  119.127   2.0746  119.997   2.3271 -0.8700256 3.117600 
1 1 1    7   30   16 o   51.375   1.1226   26.379   0.8079   25.799   1.4868   27.070   1.7695   50.763   1.4645   51.988   1.7018 -1.225555 2.245195 
1 1 1    7   30   17 o   93.491   1.3414   87.682   1.7713   90.375   3.4867   84.901   3.6004   94.959   1.8359   92.024   1.9562 2.934906 2.682787 
1 1 1    7   30   18 o   30.503   1.6161   8.9642   0.6649   7.2653   1.0813   11.677   1.7265   26.914   2.0089   34.091   2.5321 -7.176737 3.232208 
1 1 1    7   30   19 o   54.980   1.2577   30.473   0.9658   32.339   1.8125   28.345   2.0675   56.806   1.5953   53.155   1.9447 3.650940 2.515369 
1 1 1    7   30   20 o   37.527   1.3668   14.207   0.7198   15.581   1.4008   12.755   1.4807   39.414   1.7771   35.641   2.0773 3.772881 2.733682 
1 1 1    7   30   21 o   53.988   1.2538   29.265   0.9561   27.368   1.8985   31.190   1.9261   52.220   1.8178   55.756   1.7273 -3.536575 2.507576 
1 1 1    7   30   22 o   51.269   1.4643   26.581   1.0454   28.247   1.9446   24.644   2.2610   53.045   1.8330   49.493   2.2841 3.551815 2.928659 
1 1 1    7   30   23 f   19.541   2.9477   4.1650   0.7532   4.8568   1.2380   3.0904   1.9231   21.919   2.8241   17.162   5.1750 4.756596 5.895457 
1 1 1    7   30   24 o   48.758   1.3446   23.906   0.9266   23.891   1.8155   23.922   1.8924   48.748   1.8622   48.769   1.9401 -0.2025604E-01 2.689196 
1 1 1    7   30   25 o   23.197   2.8487   6.0072   0.7862   6.9642   1.2595   4.4175   2.0920   26.250   2.3991   20.144   5.1677 6.105412 5.697439 
1 1 1    7   30   26 o   50.249   1.5683   25.394   1.0991   24.186   1.9784   26.905   2.4730   48.958   2.0205   51.541   2.3990 -2.583534 3.136506 
1 1 1    7   30   27 o   15.366   3.3974   2.3299   0.8000   1.3640   1.3148   3.8308   2.0429   12.113   4.3058   18.619   5.2564 -6.505975 6.794816 
1 1 1    7   30   28 o   17.054   3.5122   3.1729   0.8855   3.3853   1.4807   2.8570   2.2026   17.611   4.2470   16.496   5.5952 1.114822 7.024443 
1 1 1    7   30   29 f   17.362   3.7209   3.3244   1.0312   4.2486   1.9046   2.2333   2.2487   19.488   4.8904   15.235   5.6094 4.252876 7.441868 
1 1 1    7   30   30 o   62.494   1.6300   39.629   1.4228   37.540   2.5713   42.218   3.1857   60.756   2.1161   64.231   2.4798 -3.474998 3.259957 
1 1 1    7   30   31 o   27.996   2.6296   8.2269   0.9720   7.8981   1.5913   8.7429   2.4975   27.605   2.8823   28.388   4.3990 -0.7827816 5.259127 
1 1 1    7   30   32 f   14.390   3.7941   1.7250   1.1183   2.9430   1.8094  -0.2458   2.9276   16.087   5.0544   12.693   5.6597 3.394379 7.588130 
1 1 1    7   30   33 o   37.426   2.0868   14.554   1.0935   12.724   1.9722   16.831   2.4545   34.886   2.8267   39.967   3.0707 -5.080902 4.173648 
1 1 1    7   30   34 o   18.171   3.8317   4.0115   1.0814   2.8631   2.0552   5.2869   2.2825   15.616   5.3995   20.726   5.4381 -5.110167 7.663441 
1 1 1    7   30   35 o   12.479   3.6651   1.0957   1.0511   1.5084   2.3501   0.7619   1.9016   13.400   5.4919   11.557   4.8549 1.842984 7.330107 
1 1 1    7   30   36 o   23.278   3.4662   6.6081   1.0967   6.4051   2.3931   6.7799   2.0244   22.505   5.3816   24.051   4.3699 -1.546265 6.932356 
1 1 1    7   30   37 o   17.366   3.8946   3.9289   1.1994   5.9259   2.3101   1.7725   2.4945   21.280   5.4135   13.453   5.6004 7.827228 7.789144 
1 1 1    7   31    0 o   56.896   2.6754   0.0000   0.0000  ?   ?    32.413   3.0443  ?   ?    56.896   2.6754      ?      ? 
1 1 1    7   31    1 o  194.432   2.5579  387.281   6.2110  409.427   9.8580  349.566   16.788  202.235   2.4373  186.628   4.4978 15.60687 5.115741 
1 1 1    7   31    2 o  157.680   2.3152  260.667   4.6359  298.478   7.7384  204.168   11.563  172.686   2.2406  142.674   4.0522 30.01198 4.630420 
1 1 1    7   31    3 o   74.433   1.5236   58.119   1.2625   62.555   1.8616   48.771   3.9229   79.082   1.1770   69.785   2.8107 9.296349 3.047221 
1 1 1    7   31    4 o  133.596   2.0398  186.292   3.4600  210.343   5.7354  149.720   8.7214  144.979   1.9780  122.214   3.5681 22.76481 4.079688 
1 1 1    7   31    5 o  137.742   2.0264  198.124   3.6120  228.996   6.1778  154.663   8.6968  151.266   2.0420  124.218   3.5006 27.04800 4.052700 
1 1 1    7   31    6 o  190.844   2.5428  375.457   6.5342  436.101   11.815  300.417   14.620  208.666   2.8311  173.022   4.2248 35.64397 5.085645 
1 1 1    7   31    7 o   61.046   1.7351   37.738   1.3631   39.064   2.2088   35.601   3.5604   62.481   1.7676   59.612   2.9863 2.868587 3.470233 
1 1 1    7   31    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   31    9 o  196.855   2.1338  388.494   5.9381  399.369   11.839  377.552   11.913  199.628   2.9654  194.083   3.0691 5.544189 4.267659 
1 1 1    7   31   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   31   11 f   18.326   2.2478   3.5142   0.5537   4.6633   1.1121   2.3747   1.1028   21.573   2.5774   15.079   3.6835 6.494560 4.495650 
1 1 1    7   31   12 o   80.963   2.0186   65.642   3.2686   65.642   3.2686  ?   ?    80.963   2.0186  ?   ?       ?      ? 
1 1 1    7   31   13 o   39.635   1.3998   15.899   0.7732   18.635   1.5237   13.081   1.5698   43.139   1.7660   36.130   2.1724 7.008625 2.799680 
1 1 1    7   31   14 o   59.529   1.2141   35.569   1.0183   39.306   2.0459   31.866   2.0275   62.653   1.6328   56.405   1.7973 6.248573 2.428195 
1 1 1    7   31   15 o   28.762   1.7036   8.5058   0.6652   9.9133   1.2227   6.8260   1.4592   31.453   1.9436   26.070   2.7986 5.382313 3.407300 
1 1 1    7   31   16 o   26.117   1.6571   6.9906   0.5935   8.3159   1.1274   5.5173   1.2534   28.800   1.9573   23.433   2.6744 5.367445 3.314112 
1 1 1    7   31   17 o   80.277   1.3535   64.624   1.5359   61.815   3.0474   67.479   3.0966   78.515   1.9407   82.039   1.8872 -3.524826 2.707012 
1 1 1    7   31   18 o   19.503   2.4287   3.8874   0.6486   3.7079   1.1858   4.1042   1.4316   19.179   3.0913   19.827   3.7468 -0.6473866 4.857433 
1 1 1    7   31   19 o   60.245   1.2390   36.196   1.0414   34.336   1.8739   38.523   2.3439   58.527   1.6009   61.963   1.8914 -3.436607 2.477961 
1 1 1    7   31   20 o   62.894   1.4134   39.516   1.2286   38.059   2.1627   41.432   2.8447   61.590   1.7557   64.198   2.2155 -2.608418 2.826863 
1 1 1    7   31   21 o   53.695   1.3865   28.768   1.0357   27.190   1.8463   30.784   2.3593   52.051   1.7735   55.340   2.1316 -3.289391 2.772955 
1 1 1    7   31   22 o   31.473   1.7789   9.9158   0.7845   9.0747   1.4254   10.946   1.7449   30.013   2.3747   32.932   2.6492 -2.919184 3.557726 
1 1 1    7   31   23 o   28.245   2.2510   7.9743   0.8658   7.3390   1.4623   8.8965   2.1228   26.944   2.7135   29.546   3.5923 -2.601809 4.502001 
1 1 1    7   31   24 o   24.644   2.4258   6.1897   0.8433   5.5480   1.6189   6.8874   1.7603   23.306   3.4732   25.981   3.3876 -2.674583 4.851654 
1 1 1    7   31   25 o   22.222   2.3977   5.0053   0.7463   4.3715   1.3486   5.7907   1.6712   20.682   3.2604   23.762   3.5165 -3.079994 4.795411 
1 1 1    7   31   26 o   32.007   2.3319   10.372   1.0376   9.1914   1.8248   11.929   2.4054   29.984   3.0429   34.029   3.5343 -4.044552 4.663726 
1 1 1    7   31   27 o   17.399   3.7575   3.1704   1.0256   1.8924   1.8217   4.8169   2.3470   14.104   5.0628   20.694   5.5536 -6.590100 7.514961 
1 1 1    7   31   28 o   23.326   2.9878   5.9054   0.9331   6.3959   1.6804   5.2931   2.0982   24.847   3.3815   21.806   4.9267 3.040745 5.975524 
1 1 1    7   31   29 o   26.025   2.9853   7.1086   1.0123   6.3314   1.6558   8.3313   2.6051   24.674   3.3553   27.376   4.9385 -2.701317 5.970544 
1 1 1    7   31   30 o   31.091   2.3956   10.193   0.9929   10.491   1.6835   9.7659   2.4207   31.928   2.6363   30.253   4.0008 1.675249 4.791282 
1 1 1    7   31   31 o   35.659   2.2130   13.145   1.0891   11.996   1.8893   14.709   2.5713   34.013   2.7773   37.306   3.4462 -3.292698 4.426042 
1 1 1    7   31   32 o   20.162   3.8428   4.8485   1.1256   4.3715   2.2856   5.3115   2.2180   19.104   5.6145   21.220   5.2486 -2.115398 7.685687 
1 1 1    7   31   33 o   19.156   3.5200   4.3179   0.9732   5.7569   2.1228   3.0996   1.7971   22.098   4.9297   16.214   5.0259 5.884335 7.040019 
1 1 1    7   31   34 o   13.410   3.7070   1.7622   1.0283   2.2825   2.0675   1.2472   2.0459   14.316   5.3581   12.503   5.1242 1.812862 7.413979 
1 1 1    7   31   35 o   26.819   3.5056   8.5891   1.2995   7.4066   2.4791   9.8918   2.7310   24.515   5.2126   29.123   4.6888 -4.607399 7.011149 
1 1 1    7   31   36 o   14.131   3.8873   1.8965   1.2239   3.4253   2.2057  -0.0092   2.7494   16.338   5.5990   11.925   5.3939 4.412787 7.774507 
1 1 1    7   32    0 o  161.471   4.1037   0.0000   0.0000  ?   ?   261.574   13.253  ?   ?   161.471   4.1037      ?      ? 
1 1 1    7   32    1 o   83.289   1.6416   71.953   1.4645   75.556   2.0951   63.584   4.8660   86.911   1.2053   79.668   3.0540 7.242867 3.283212 
1 1 1    7   32    2 o   90.568   1.6620   86.276   1.8798   98.485   3.0843   67.221   4.8138   99.216   1.5543   81.920   2.9381 17.29672 3.323942 
1 1 1    7   32    3 o   98.740   1.6997  103.135   2.1054  120.444   3.5082   77.156   5.2654  109.719   1.5987   87.760   2.9999 21.95888 3.399301 
1 1 1    7   32    4 o  156.955   2.2050  256.358   4.5114  294.488   7.7568  203.354   10.783  171.517   2.2612  142.393   3.7862 29.12331 4.410079 
1 1 1    7   32    5 o   36.470   2.1132   14.386   0.7308   15.535   1.0015   11.283   2.7034   39.408   1.2707   33.533   4.0309 5.875225 4.226475 
1 1 1    7   32    6 o   12.902   3.0623   1.3672   0.6061   1.8924   0.8202  -0.1198   2.3224   13.474   3.1053   12.329   5.2791 1.144971 6.124677 
1 1 1    7   32    7 o   37.028   2.2999   15.052   0.8172   16.543   1.1336   11.204   2.9276   40.663   1.3939   33.393   4.3836 7.269993 4.599839 
1 1 1    7   32    8 o   40.952   1.8694   17.346   0.7928   18.051   1.1121   15.597   2.7617   42.477   1.3090   39.428   3.5022 3.048721 3.738869 
1 1 1    7   32    9 o  110.763   2.0593  122.834   4.5619  122.834   4.5619  ?   ?   110.763   2.0593  ?   ?       ?      ? 
1 1 1    7   32   10 o   56.532   1.4166   31.759   1.1130   29.841   1.9753   34.234   2.5498   54.599   1.8089   58.466   2.1806 -3.866974 2.833202 
1 1 1    7   32   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   32   12 o   35.755   1.2754   12.645   0.6342   11.345   1.1182   14.349   1.4653   33.661   1.6610   37.848   1.9358 -4.187187 2.550730 
1 1 1    7   32   13 o   56.221   1.2767   31.666   1.0092   31.761   1.9016   31.559   2.1504   56.317   1.6883   56.125   1.9157 0.1916389 2.553483 
1 1 1    7   32   14 o   67.858   1.3098   46.206   1.2541   49.637   2.5037   42.762   2.5129   70.391   1.7784   65.325   1.9234 5.066330 2.619575 
1 1 1    7   32   15 o   69.989   1.3450   49.141   1.3209   49.625   2.4730   48.587   2.8355   70.371   1.7571   69.606   2.0368 0.7651215 2.689945 
1 1 1    7   32   16 o   56.576   1.1924   31.842   0.9410   29.719   1.6865   34.523   2.1289   54.467   1.5482   58.686   1.8138 -4.218853 2.384712 
1 1 1    7   32   17 o   43.259   1.5394   19.084   0.9188   21.833   1.7295   15.968   1.9599   46.659   1.8534   39.860   2.4585 6.798782 3.078874 
1 1 1    7   32   18 o   42.905   1.3224   18.225   0.7790   16.798   1.3363   20.220   1.8678   40.934   1.6323   44.876   2.0810 -3.942043 2.644795 
1 1 1    7   32   19 o   15.251   2.8413   2.4435   0.6107   2.5252   1.0568   2.3316   1.4469   15.489   3.4944   15.014   4.4812 0.4751148 5.682563 
1 1 1    7   32   20 o   72.277   1.2702   52.352   1.2795   51.628   2.3194   53.244   2.8539   71.746   1.6164   72.809   1.9598 -1.063179 2.540410 
1 1 1    7   32   21 o   18.039   2.7812   3.3978   0.7103   2.3286   1.3732   4.5435   1.4715   14.925   4.3409   21.154   3.4781 -6.228127 5.562423 
1 1 1    7   32   22 f   33.926   1.8262   11.609   0.8634   11.495   1.5667   11.747   1.9231   33.774   2.3194   34.079   2.8215 -0.3049469 3.652500 
1 1 1    7   32   23 o   59.920   1.2803   35.907   1.0796   32.148   2.0060   40.286   2.3378   56.550   1.7737   63.290   1.8469 -6.739960 2.560623 
1 1 1    7   32   24 o   22.827   3.0501   5.5365   0.9403   5.2746   1.7203   5.8522   2.0736   22.305   4.0015   23.349   4.6044 -1.043924 6.100224 
1 1 1    7   32   25 o   14.801   3.5209   2.1816   0.8742   2.7617   1.8678   1.6712   1.6435   16.165   5.1427   13.436   4.8103 2.729319 7.041748 
1 1 1    7   32   26 o   48.915   1.8910   24.910   1.2627   28.889   2.3439   20.263   2.7371   53.394   2.1949   44.435   3.0799 8.958778 3.782028 
1 1 1    7   32   27 o   51.601   1.7262   27.012   1.2518   25.765   2.3224   28.471   2.7156   50.361   2.3058   52.841   2.5697 -2.479328 3.452487 
1 1 1    7   32   28 o   37.866   1.7935   14.812   0.8692   15.320   1.4039   13.987   2.2825   38.927   1.8032   36.805   3.1008 2.122543 3.587039 
1 1 1    7   32   29 o   26.456   2.5995   7.1148   0.9345   5.7784   1.5421   9.1699   2.3716   23.551   3.2741   29.361   4.0386 -5.810865 5.199040 
1 1 1    7   32   30 o   31.511   2.3335   9.8820   0.9916   6.7523   1.6128   14.878   2.5743   25.421   3.1722   37.601   3.4232 -12.18055 4.667024 
1 1 1    7   32   31 o   35.766   2.5676   13.425   1.2827   11.631   2.2886   15.713   2.9184   33.184   3.4485   38.349   3.8050 -5.165585 5.135192 
1 1 1    7   32   32 o   13.960   4.2186   0.9500   1.4271   1.7756   2.1658  -0.6451   4.1841   13.792   5.4035   14.128   6.4799 -0.3363657 8.437229 
1 1 1    7   32   33 o   12.283   3.6836   0.8140   1.1009   0.9462   1.9784   0.6482   2.4822   12.043   4.9990   12.522   5.4115 -0.4784422 7.367107 
1 1 1    7   32   34 o   15.703   3.9773   2.8287   1.1543   1.6835   2.2487   4.0366   2.3716   13.537   5.4377   17.870   5.8058 -4.332868 7.954603 
1 1 1    7   32   35 o   26.711   2.8375   7.9875   1.0638   9.5324   2.3224   6.6816   1.9630   29.094   3.9912   24.329   4.0344 4.765572 5.675053 
1 1 1    7   32   36 o   18.572   4.2334   4.7891   1.2679   4.9244   2.3224   4.6264   2.7924   19.134   5.6704   18.010   6.2875 1.124279 8.466799 
1 1 1    7   33    0 o   57.454   3.0477   0.0000   0.0000  ?   ?    33.076   3.5021  ?   ?    57.454   3.0477      ?      ? 
1 1 1    7   33    1 o   93.390   2.2358   92.650   1.9501   98.015   2.6358   77.393   7.4957   98.983   1.3314   87.796   4.2688 11.18700 4.471610 
1 1 1    7   33    2 o   28.201   2.9547   11.830   0.5448   14.266   0.7035   3.4683   2.4146   37.767   0.9313   18.635   5.8356 19.13181 5.909450 
1 1 1    7   33    3 o   54.708   1.9115   32.387   0.9643   34.827   1.3056   25.491   3.6895   59.006   1.1063   50.410   3.6595 8.596149 3.823038 
1 1 1    7   33    4 o   70.136   1.9853   53.727   1.4762   60.466   2.1627   39.232   4.6510   77.742   1.3909   62.530   3.7190 15.21151 3.970618 
1 1 1    7   33    5 o   99.463   1.9890  107.954   2.2585  125.820   3.5051   75.590   6.3498  112.134   1.5629   86.793   3.6580 25.34150 3.977941 
1 1 1    7   33    6 o  124.765   2.0901  166.369   3.1799  194.086   5.1702  122.084   8.2606  139.249   1.8564  110.281   3.7453 28.96854 4.180122 
1 1 1    7   33    7 o   61.466   1.7339   42.379   1.2129   52.457   1.9415   25.602   3.2317   72.409   1.3407   50.523   3.1983 21.88520 3.467888 
1 1 1    7   33    8 o   75.425   2.1387   58.167   1.8824   60.282   2.8170   53.907   5.6740   77.601   1.8151   73.249   3.8731 4.352509 4.277310 
1 1 1    7   33    9 o   35.056   1.9585   12.306   1.3732   12.306   1.3732  ?   ?    35.056   1.9585  ?   ?       ?      ? 
1 1 1    7   33   10 o   77.598   1.6489   60.285   2.5590   60.285   2.5590  ?   ?    77.598   1.6489  ?   ?       ?      ? 
1 1 1    7   33   11 o   18.804   2.1968   3.5591   0.5609   2.5928   1.0015   4.7892   1.2749   15.768   3.2840   21.840   2.9187 -6.071929 4.393558 
1 1 1    7   33   12 o  131.044   1.6576  172.311   3.0593  174.004   5.8337  170.444   6.4328  131.742   2.2141  130.347   2.4676 1.395126 3.315261 
1 1 1    7   33   13 o   28.280   1.4615   8.0106   0.5839   8.5739   1.2042   7.4803   1.1336   29.245   2.0589   27.315   2.0750 1.929249 2.923100 
1 1 1    7   33   14 o   61.067   1.1480   37.601   0.9814   41.146   1.8862   33.755   2.0459   64.097   1.4714   58.037   1.7626 6.060688 2.296043 
1 1 1    7   33   15 o   22.022   2.0856   4.9061   0.6343   4.6725   1.4254   5.0934   1.1428   21.529   3.3105   22.515   2.5378 -0.9860401 4.171297 
1 1 1    7   33   16 o   20.634   2.2997   4.4817   0.6303   5.5726   1.2134   3.3024   1.3117   23.541   2.5773   17.727   3.8094 5.813648 4.599325 
1 1 1    7   33   17 o   81.163   1.3925   65.650   1.5778   61.289   2.8355   71.120   3.5574   78.168   1.8137   84.158   2.1135 -5.989929 2.785024 
1 1 1    7   33   18 o   30.930   1.6104   9.6286   0.7034   9.1638   1.4193   10.085   1.3947   30.184   2.3510   31.677   2.2014 -1.492735 3.220802 
1 1 1    7   33   19 o   59.699   1.3559   35.324   1.1218   31.909   1.9599   39.896   2.6235   56.391   1.7378   63.008   2.0819 -6.616810 2.711870 
1 1 1    7   33   20 o   14.929   3.0991   2.2626   0.7450   3.1703   1.2380   0.8909   1.8708   17.337   3.6815   12.520   4.9862 4.816869 6.198101 
1 1 1    7   33   21 o   79.276   1.3565   62.594   1.4781   59.071   2.5559   67.424   3.5051   76.707   1.6660   81.846   2.1413 -5.139000 2.713096 
1 1 1    7   33   22 o   28.510   1.8517   8.1642   0.7328   7.7476   1.2995   8.7030   1.6804   27.712   2.3446   29.308   2.8668 -1.595409 3.703457 
1 1 1    7   33   23 o   20.348   2.9268   4.3920   0.8271   5.4374   1.6681   3.3638   1.6404   23.034   3.6210   17.663   4.5992 5.371206 5.853544 
1 1 1    7   33   24 o   32.211   2.0964   10.647   0.9244   11.068   1.6374   10.101   2.1228   33.042   2.4777   31.381   3.3823 1.661348 4.192713 
1 1 1    7   33   25 o   13.406   3.7396   0.8273   1.1232   2.1965   1.8432  -1.3087   2.8754   14.816   5.1144   11.997   5.4572 2.818992 7.479143 
1 1 1    7   33   26 o   12.055   2.9412   0.8184   0.7342  -1.0260   1.4223   2.7863   1.5176   8.1190   3.7457   15.991   4.5355 -7.872128 5.882306 
1 1 1    7   33   27 o   28.009   2.1305   7.9350   0.8242   5.6617   1.4531   10.915   1.9046   23.430   3.1008   32.587   2.9224 -9.157137 4.260927 
1 1 1    7   33   28 o   13.115   3.4366   1.4665   0.8816   2.2333   1.6527   0.5898   1.8893   14.526   4.8467   11.705   4.8734 2.821224 6.873144 
1 1 1    7   33   29 o   43.568   1.7036   19.472   1.0393   19.698   1.9323   19.209   2.2487   43.930   2.1993   43.207   2.6023 0.7229843 3.407146 
1 1 1    7   33   30 o   14.785   3.7803   2.2752   1.0224   1.9200   2.2241   2.5774   1.8924   14.299   5.5016   15.272   5.1861 -0.9729242 7.560671 
1 1 1    7   33   31 o   16.580   3.3632   3.1785   0.8873   1.8002   2.0675   4.2148   1.5544   13.797   5.3052   19.363   4.1352 -5.566549 6.726432 
1 1 1    7   33   32 o   20.875   3.8899   5.3301   1.1699   4.5803   2.2641   6.1317   2.4207   19.300   5.5612   22.450   5.4405 -3.149910 7.779843 
1 1 1    7   33   33 o   14.593   4.1659   1.7665   1.3927   2.9583   2.1473  -0.4332   3.9629   15.639   5.5084   13.548   6.2510 2.091104 8.331714 
1 1 1    7   33   34 o   27.918   3.3007   9.1384   1.2549   6.9243   2.3562   11.661   2.6849   23.760   5.1052   32.077   4.1851 -8.316851 6.601377 
1 1 1    7   33   35 o   12.369   3.6660   0.1973   1.1337  -2.1750   1.9415   3.5267   2.7249   8.2898   3.9886   16.449   6.1523 -8.158869 7.332046 
1 1 1    7   34    0 f  140.281   2.1354  202.704   3.9623  226.440   6.8444  170.072   9.4095  150.376   2.2758  130.187   3.6139 20.18948 4.270725 
1 1 1    7   34    1 o   79.479   1.9299   72.584   1.6442   89.469   2.5405   41.610   4.6602   94.565   1.3433   64.393   3.6186 30.17200 3.859850 
1 1 1    7   34    2 f   19.541   3.1285   3.9572   0.5142   4.0581   0.6420   3.5512   2.5835   20.138   1.5941   18.945   6.0506 1.193005 6.257043 
1 1 1    7   34    3 o   31.202   2.9341   13.205   0.6576   15.842   0.8786   5.3576   2.6143   39.796   1.1039   22.607   5.7634 17.18808 5.868124 
1 1 1    7   34    4 o   88.834   1.8157   87.512   1.8360  105.379   2.8938   56.500   5.0227  102.624   1.4099   75.044   3.3465 27.58015 3.631380 
1 1 1    7   34    5 o   68.869   1.8612   52.541   1.4088   61.535   2.1443   35.313   4.1073   78.422   1.3671   59.316   3.4622 19.10622 3.722349 
1 1 1    7   34    6 o   91.057   2.1788   88.340   2.2367   97.634   3.3608   69.845   6.6877   98.763   1.7014   83.352   4.0117 15.41081 4.357633 
1 1 1    7   34    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   34    8 o   43.855   1.4220   19.249   1.2472   19.249   1.2472  ?   ?    43.855   1.4220  ?   ?       ?      ? 
1 1 1    7   34    9 o   56.279   1.7954   35.003   1.0881   40.326   1.6251   24.217   3.2932   63.478   1.2800   49.080   3.3549 14.39794 3.590783 
1 1 1    7   34   10 o   53.046   1.2729   28.185   0.9540   28.155   1.8616   28.216   1.9569   53.020   1.7556   53.073   1.8435 -0.5356216E-01 2.545744 
1 1 1    7   34   11 o   63.212   1.1402   40.012   1.0190   41.484   2.0613   38.572   2.0152   64.363   1.6013   62.061   1.6236 2.301510 2.280405 
1 1 1    7   34   12 o   57.991   1.2573   33.929   1.0207   39.355   2.0367   28.477   2.0459   62.681   1.6247   53.301   1.9192 9.379478 2.514562 
1 1 1    7   34   13 o   13.300   2.8680   1.7469   0.6188   2.4392   1.1643   0.9615   1.3210   15.241   3.8228   11.358   4.2765 3.883732 5.736080 
1 1 1    7   34   14 f   52.814   1.3405   28.410   0.9783   32.969   1.8647   23.378   2.0582   57.361   1.6254   48.267   2.1321 9.093388 2.681025 
1 1 1    7   34   15 o   26.531   2.0227   7.1974   0.7366   8.0179   1.3517   6.2147   1.6189   28.247   2.3926   24.816   3.2619 3.430443 4.045305 
1 1 1    7   34   16 o   82.433   1.2597   68.232   1.4510   69.046   2.6757   67.268   3.1703   82.993   1.6120   81.873   1.9361 1.120010 2.519346 
1 1 1    7   34   17 o   81.964   1.4078   66.902   1.6168   60.266   2.9307   75.067   3.6065   77.485   1.8911   86.443   2.0861 -8.957626 2.815688 
1 1 1    7   34   18 o   26.087   2.0668   6.8305   0.7579   6.1809   1.3978   7.6001   1.6558   24.749   2.8239   27.426   3.0187 -2.677086 4.133612 
1 1 1    7   34   19 o   52.511   1.3797   27.408   1.0023   25.356   1.7510   30.155   2.3439   50.262   1.7419   54.760   2.1402 -4.498184 2.759482 
1 1 1    7   34   20 o   33.276   1.6065   11.207   0.7501   12.113   1.4469   10.233   1.5575   34.697   2.0850   31.855   2.4447 2.842531 3.213078 
1 1 1    7   34   21 o   26.022   2.0372   6.8576   0.7444   6.8291   1.3916   6.8905   1.6005   25.987   2.6776   26.058   3.0711 -0.7093811E-01 4.074425 
1 1 1    7   34   22 f   44.107   1.6007   19.684   0.9781   20.039   1.7633   19.243   2.1965   44.603   1.9767   43.611   2.5183 0.9922256 3.201407 
1 1 1    7   34   23 o   67.841   1.6102   46.605   1.5344   47.524   2.8969   45.570   3.2625   68.606   2.1112   67.076   2.4319 1.530006 3.220474 
1 1 1    7   34   24 o   16.051   3.1505   2.5984   0.8200   0.8141   1.5329   4.6510   1.7633   11.386   4.5201   20.716   4.3898 -9.329786 6.300979 
1 1 1    7   34   25 o   15.213   3.7586   2.3032   0.9808   2.3255   1.7111   2.2733   2.2979   14.938   4.9315   15.488   5.6735 -0.5497570 7.517221 
1 1 1    7   34   26 o   44.114   1.7215   19.985   1.0572   24.450   2.1504   15.667   2.0797   49.078   2.1908   39.150   2.6561 9.928074 3.443043 
1 1 1    7   34   27 o   32.793   2.0506   11.104   0.9413   11.520   1.7664   10.629   2.0152   33.535   2.6337   32.051   3.1438 1.484314 4.101181 
1 1 1    7   34   28 o   35.415   2.2458   13.274   1.0942   16.414   2.1627   10.058   2.2149   39.918   2.7089   30.912   3.5827 9.006645 4.491504 
1 1 1    7   34   29 o   22.495   3.0138   5.6031   0.9137   5.8706   1.6374   5.2654   2.0675   23.578   3.4723   21.412   4.9271 2.166189 6.027663 
1 1 1    7   34   30 o   21.651   3.3285   5.3516   0.9892   5.5849   1.9046   5.0995   2.0582   22.301   4.4276   21.001   4.9712 1.299950 6.657060 
1 1 1    7   34   31 o   22.494   3.1610   5.7259   0.9670   5.7723   2.1934   5.6893   1.7295   22.072   5.0722   22.915   3.7737 -0.8436584 6.322071 
1 1 1    7   34   32 o   17.602   3.7149   3.7857   0.9949   3.7355   2.0306   3.8339   1.9507   17.458   5.3284   17.746   5.1779 -0.2876358 7.429848 
1 1 1    7   34   33 o   17.349   4.1426   3.3639   1.4240   5.2931   2.1903  -0.2212   4.0704   20.747   5.2672   13.950   6.3953 6.797201 8.285111 
1 1 1    7   34   34 o   19.716   3.7903   4.9564   1.2072   7.6677   2.4299   2.2794   2.3992   25.044   5.0285   14.387   5.6727 10.65658 7.580594 
1 1 1    7   34   35 o   12.123   3.7119   0.8123   1.1778   1.3670   2.0552   0.0676   2.7587   12.393   5.1166   11.852   5.3790 0.5417328 7.423812 
1 1 1    7   35    0 o   36.457   2.6263   13.366   0.7875   13.379   1.0015   13.320   3.6864   36.566   1.3694   36.349   5.0709 0.2172012 5.252545 
1 1 1    7   35    1 o   53.930   2.1519   30.626   0.9943   31.847   1.2964   26.607   4.2670   56.421   1.1488   51.439   4.1476 4.982578 4.303810 
1 1 1    7   35    2 o   84.040   2.1131   76.474   1.8797   84.839   2.7341   58.070   6.0150   92.074   1.4847   76.006   3.9569 16.06878 4.226297 
1 1 1    7   35    3 f   29.698   1.7430   8.8289   1.0353   8.8289   1.0353  ?   ?    29.698   1.7430  ?   ?       ?      ? 
1 1 1    7   35    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   35    5 f   47.004   1.9215   22.128   1.8063   22.128   1.8063  ?   ?    47.004   1.9215  ?   ?       ?      ? 
1 1 1    7   35    6 o   49.511   1.9554   27.460   0.9917   31.546   1.4438   18.497   3.1672   56.145   1.2858   42.877   3.6934 13.26823 3.910794 
1 1 1    7   35    7 o   35.320   2.3776   15.167   0.7785   18.466   1.1244   7.7414   2.5313   42.954   1.3088   27.685   4.5716 15.26907 4.755287 
1 1 1    7   35    8 o   62.208   1.6892   40.905   1.1488   44.218   1.6804   33.746   3.6311   66.470   1.2640   57.947   3.1331 8.522930 3.378492 
1 1 1    7   35    9 o   61.400   1.8602   42.585   1.2807   52.602   2.0306   25.476   3.4683   72.489   1.4006   50.312   3.4468 22.17643 3.720478 
1 1 1    7   35   10 o   68.782   1.9121   50.796   1.4994   57.081   2.2856   38.809   4.3592   75.499   1.5136   62.064   3.5118 13.43491 3.824119 
1 1 1    7   35   11 o   41.281   1.3201   17.415   0.7496   20.742   1.4346   13.775   1.5698   45.505   1.5764   37.057   2.1181 8.447365 2.640280 
1 1 1    7   35   12 o   54.305   1.1741   29.597   0.8978   30.502   1.7234   28.613   1.8739   55.180   1.5616   53.431   1.7536 1.748528 2.348125 
1 1 1    7   35   13 o   54.752   1.1286   30.228   0.8637   32.597   1.6374   27.583   1.8278   57.047   1.4351   52.457   1.7422 4.590336 2.257189 
1 1 1    7   35   14 o   32.581   1.7267   11.304   0.7273   16.334   1.4438   6.1993   1.4653   40.358   1.7888   24.803   2.9539 15.55499 3.453310 
1 1 1    7   35   15 o   29.774   1.8258   8.8964   0.7600   8.6385   1.3855   9.2098   1.6835   29.313   2.3632   30.236   2.7839 -0.9227695 3.651698 
1 1 1    7   35   16 o   62.964   1.3305   40.097   1.1588   42.507   2.1135   37.171   2.5651   65.105   1.6232   60.823   2.1087 4.282490 2.661049 
1 1 1    7   35   17 o   56.880   1.3566   32.357   1.0867   29.869   2.0306   35.220   2.3378   54.545   1.8614   59.215   1.9740 -4.670448 2.713190 
1 1 1    7   35   18 o   68.412   1.3510   46.717   1.2782   44.661   2.2487   49.425   2.9614   66.712   1.6854   70.111   2.1119 -3.398972 2.701987 
1 1 1    7   35   19 o   44.734   1.4376   20.325   0.8968   23.704   1.7664   16.841   1.8217   48.574   1.8183   40.895   2.2273 7.678448 2.875215 
1 1 1    7   35   20 o   26.369   2.4090   7.0101   0.8696   6.6202   1.4930   7.5540   2.0828   25.561   2.9204   27.177   3.8319 -1.615793 4.817950 
1 1 1    7   35   21 o   45.635   1.6989   21.110   1.0772   21.676   1.9630   20.423   2.3869   46.368   2.1168   44.902   2.6579 1.465748 3.397861 
1 1 1    7   35   22 o   45.886   1.7995   21.516   1.1473   23.240   2.1381   19.519   2.4760   47.957   2.2292   43.814   2.8256 4.143162 3.599066 
1 1 1    7   35   23 o   24.033   2.6773   6.2178   0.8524   4.6909   1.8002   7.5909   1.6189   20.801   4.4561   27.265   2.9689 -6.464020 5.354583 
1 1 1    7   35   24 o   31.300   1.9769   10.011   0.8696   9.9963   1.6343   10.027   1.8586   31.319   2.6091   31.281   2.9708 0.3861809E-01 3.953826 
1 1 1    7   35   25 o   27.352   2.8103   7.7111   1.0694   6.5096   1.8770   9.3020   2.4852   24.984   3.7564   29.720   4.1811 -4.736181 5.620696 
1 1 1    7   35   26 o   19.167   3.0804   4.1360   0.8683   5.9013   1.6251   2.1105   1.8647   23.825   3.4104   14.508   5.1308 9.317117 6.160800 
1 1 1    7   35   27 o   14.250   3.4674   2.0592   0.8389   1.4868   1.4991   2.7863   1.9046   12.573   4.5849   15.927   5.2029 -3.354236 6.934803 
1 1 1    7   35   28 o   13.189   3.6884   1.3797   0.9903   1.3394   1.6773   1.4377   2.4177   12.481   4.7843   13.897   5.6151 -1.416131 7.376873 
1 1 1    7   35   29 o   20.500   3.1282   4.8044   0.9007   6.2085   1.7111   3.2440   1.9016   24.209   3.5340   16.791   5.1628 7.417957 6.256480 
1 1 1    7   35   30 o   11.336   3.6378  -0.0614   0.9844  -0.0614   1.3793  -0.0614   3.4376   9.1201   3.9880   13.551   6.0853 -4.431353 7.275648 
1 1 1    7   35   31 o   34.261   2.3917   12.512   1.1542   13.950   2.4791   11.259   2.1596   36.058   3.4377   32.464   3.3261 3.593594 4.783392 
1 1 1    7   35   32 o   13.222   3.7372   1.6203   1.0501   1.9753   2.2702   1.3148   1.9538   13.963   5.5141   12.481   5.0459 1.481771 7.474363 
1 1 1    7   35   33 o   39.954   2.1343   17.230   1.1822   15.486   2.5436   18.745   2.2088   37.722   3.3716   42.187   2.6178 -4.465725 4.268538 
1 1 1    7   35   34 o   12.898   3.9562   0.5399   1.4022   2.0337   2.2180  -2.0275   3.8123   13.765   5.4457   12.032   5.7401 1.733197 7.912341 
1 1 1    7   36    0 o   42.812   1.9520   20.773   0.8396   24.051   1.2165   13.474   2.7095   49.025   1.2407   36.598   3.7017 12.42708 3.904094 
1 1 1    7   36    1 o   61.163   1.7996   40.777   1.0764   44.648   1.5022   30.990   3.7970   66.801   1.1244   55.526   3.4191 11.27477 3.599239 
1 1 1    7   36    2 o   69.586   1.6980   50.785   1.2901   54.264   1.8770   43.140   4.1257   73.637   1.2745   65.534   3.1477 8.102493 3.395959 
1 1 1    7   36    3 o   11.168   3.2488   0.5138   0.4602   0.2580   0.5622   1.6681   2.5375   6.9249   2.7410   15.412   5.8912 -8.486600 6.497654 
1 1 1    7   36    4 o   52.153   1.8220   30.160   0.9490   33.881   1.3517   21.390   3.1857   58.188   1.1615   46.117   3.4539 12.07184 3.643978 
1 1 1    7   36    5 o   12.033   3.1237   1.0347   0.5350   1.2810   0.6851   0.1567   2.4422   11.110   3.0090   12.956   5.4750 -1.846253 6.247355 
1 1 1    7   36    6 o   31.656   2.1800   10.847   0.6945   11.836   0.9800   8.4418   2.3839   34.386   1.4250   28.927   4.1205 5.459171 4.359976 
1 1 1    7   36    7 o   56.132   1.6556   32.248   1.0909   33.503   1.6404   29.755   3.2563   57.850   1.4179   54.413   2.9922 3.436222 3.311126 
1 1 1    7   36    8 o   52.543   1.5426   29.112   0.9441   31.976   1.4438   23.700   2.7279   56.519   1.2773   48.566   2.8085 7.953537 3.085299 
1 1 1    7   36    9 o   38.910   2.2213   17.763   0.8378   21.108   1.2134   10.303   2.7064   45.916   1.3214   31.904   4.2415 14.01191 4.442599 
1 1 1    7   36   10 o   70.487   1.6717   50.519   1.3514   51.637   1.9907   48.154   4.2086   71.810   1.3861   69.164   3.0425 2.645988 3.343369 
1 1 1    7   36   11 o   41.307   2.1454   17.932   0.8892   18.844   1.2349   15.587   3.1764   43.376   1.4235   39.238   4.0477 4.138271 4.290727 
1 1 1    7   36   12 o   39.007   1.4238   15.275   0.7823   15.415   1.4930   15.120   1.6435   39.203   1.9042   38.812   2.1173 0.3907356 2.847608 
1 1 1    7   36   13 o   41.996   1.3054   17.694   0.7727   15.609   1.5022   19.903   1.5913   39.443   1.9043   44.549   1.7860 -5.105724 2.610758 
1 1 1    7   36   14 o   50.543   1.2682   25.703   0.8930   26.428   1.6404   24.837   1.9599   51.344   1.5975   49.741   1.9701 1.602356 2.536421 
1 1 1    7   36   15 o   27.224   2.0814   7.4733   0.7986   7.2991   1.5145   7.6677   1.6896   26.899   2.8151   27.548   3.0666 -0.6486397 4.162815 
1 1 1    7   36   16 o   78.804   1.3142   62.077   1.4388   59.932   2.5682   64.810   3.2717   77.294   1.6613   80.314   2.0368 -3.020721 2.628406 
1 1 1    7   36   17 o   82.545   1.3674   68.327   1.5828   66.782   2.9245   70.149   3.4499   81.557   1.7929   83.533   2.0650 -1.976135 2.734729 
1 1 1    7   36   18 o   33.090   1.9386   10.969   0.8926   10.165   1.5852   12.005   2.0429   31.744   2.4968   34.436   2.9662 -2.692034 3.877166 
1 1 1    7   36   19 o   40.332   1.7766   16.043   0.9678   14.312   1.6005   18.690   2.4484   37.700   2.1227   42.963   2.8494 -5.262215 3.553162 
1 1 1    7   36   20 o   50.445   1.5078   25.794   1.0647   27.642   2.0244   23.743   2.2456   52.398   1.9318   48.491   2.3155 3.906567 3.015519 
1 1 1    7   36   21 o   12.483   3.2932   1.0672   0.8336  -0.0553   1.7050   2.1412   1.6312   10.421   4.4941   14.544   4.8150 -4.123353 6.586442 
1 1 1    7   36   22 o   13.963   3.4781   1.8514   0.8598   2.1842   1.6865   1.5053   1.7541   14.658   4.8960   13.268   4.9414 1.390145 6.956137 
1 1 1    7   36   23 o   45.257   1.7594   20.778   1.1230   19.403   2.1258   22.318   2.3808   43.691   2.4328   46.823   2.5423 -3.132671 3.518792 
1 1 1    7   36   24 o   12.412   3.4919   0.9512   0.9039   1.4008   1.4653   0.2273   2.3593   12.436   4.5331   12.387   5.3128 0.4984283E-01 6.983887 
1 1 1    7   36   25 o   45.035   1.9119   21.169   1.1824   25.163   2.2579   16.779   2.4822   49.738   2.2698   40.332   3.0771 9.405788 3.823719 
1 1 1    7   36   26 o   31.707   2.4502   10.525   1.0564   10.654   1.8340   10.350   2.4914   32.156   2.8517   31.258   3.9852 0.8978748 4.900433 
1 1 1    7   36   27 o   11.327   3.4400   0.0712   1.0010  -0.8141   1.8524   1.1121   2.1780   9.6396   4.3837   13.015   5.3027 -3.375556 6.880039 
1 1 1    7   36   28 o   21.022   3.5420   4.9664   0.9956   4.1779   1.6435   6.1778   2.5252   19.243   4.3691   22.801   5.5761 -3.557634 7.083961 
1 1 1    7   36   29 o   17.963   3.5749   3.7952   0.9663   4.4544   1.7388   2.9706   2.1750   19.768   4.4979   16.159   5.5578 3.608477 7.149846 
1 1 1    7   36   30 o   12.514   3.3830   1.0384   0.8697  -0.3901   1.4899   3.0413   2.0890   8.9419   4.0110   16.086   5.4489 -7.143930 6.765986 
1 1 1    7   36   31 o   15.118   4.2155   1.9275   1.4430   3.4683   2.1934  -1.0353   4.2179   16.720   5.5834   13.515   6.3172 3.205006 8.430965 
1 1 1    7   36   32 o   32.542   2.8147   11.799   1.2902   12.399   2.5190   11.170   2.6450   33.575   3.7514   31.509   4.1972 2.065346 5.629301 
1 1 1    7   36   33 f   13.072   3.8372   0.9280   1.2084  -0.9923   2.1504   3.3915   2.7587   9.8448   4.5662   16.300   6.1682 -6.454828 7.674455 
1 1 1    7   37    0 o   62.965   1.6470   43.016   1.2037   50.027   1.8862   30.649   3.3270   70.698   1.3340   55.232   3.0118 15.46516 3.294002 
1 1 1    7   37    1 o   97.042   1.7787  101.057   1.9309  112.724   2.9000   77.811   5.7784  106.120   1.3664   87.963   3.2846 18.15660 3.557435 
1 1 1    7   37    2 o   91.526   1.8169   90.181   1.8289  100.433   2.7187   69.111   5.5880  100.167   1.3571   82.884   3.3710 17.28351 3.633878 
1 1 1    7   37    3 o  105.957   1.8343  112.833   2.1629  113.071   3.1089  112.288   7.1086  106.273   1.4627  105.642   3.3645 0.6315994 3.668683 
1 1 1    7   37    4 o   51.044   1.6011   27.321   0.9133   29.328   1.3486   23.111   2.8293   54.132   1.2457   47.955   2.9499 6.176414 3.202156 
1 1 1    7   37    5 f   73.564   1.6419   55.531   1.4292   58.039   2.1658   50.663   4.2025   76.137   1.4223   70.991   2.9599 5.146416 3.283878 
1 1 1    7   37    6 o   44.250   1.9843   21.502   0.9284   24.272   1.3609   15.557   2.9215   49.236   1.3820   39.264   3.7202 9.971268 3.968655 
1 1 1    7   37    7 o   45.785   1.9101   22.473   0.8896   24.290   1.2564   18.066   3.0474   49.257   1.2754   42.314   3.6010 6.943531 3.820174 
1 1 1    7   37    8 o   66.313   1.6800   46.644   1.3209   52.169   2.0613   36.787   3.6772   72.175   1.4280   60.452   3.0414 11.72340 3.359980 
1 1 1    7   37    9 f   31.172   2.3934   10.505   0.7518   11.406   1.0598   8.3067   2.5866   33.742   1.5705   28.602   4.5218 5.140226 4.786774 
1 1 1    7   37   10 o   70.296   1.8029   52.472   1.4471   57.717   2.1873   42.218   4.2762   75.907   1.4408   64.686   3.3054 11.22079 3.605722 
1 1 1    7   37   11 o   10.088   3.2444  -0.7831   0.8752  -0.4209   1.3087  -1.5145   2.6419   8.6473   3.8263   11.528   5.2405 -2.880779 6.488739 
1 1 1    7   37   12 o   11.388   3.4722   0.2195   0.7780   0.4424   1.0568  -0.4024   2.9491   9.3493   3.7393   13.427   5.8517 -4.078055 6.944420 
1 1 1    7   37   13 o   86.192   1.4424   74.665   1.7534   75.961   3.3853   73.273   3.6372   86.985   1.9459   85.399   2.1296 1.585907 2.884725 
1 1 1    7   37   14 o   40.344   1.4877   16.544   0.8340   20.057   1.6681   13.031   1.6681   44.697   1.8660   35.990   2.3174 8.707294 2.975317 
1 1 1    7   37   15 o   36.213   1.5910   12.813   0.7938   9.9348   1.3517   16.908   1.9231   31.436   2.1499   40.990   2.3458 -9.554026 3.181924 
1 1 1    7   37   16 o   57.570   1.2467   33.201   1.0122   37.064   2.1258   29.691   1.9323   60.760   1.7493   54.379   1.7767 6.381428 2.493355 
1 1 1    7   37   17 o   34.601   1.5639   12.081   0.7617   13.683   1.5483   10.531   1.4991   36.874   2.0994   32.328   2.3187 4.546879 3.127889 
1 1 1    7   37   18 o   34.697   1.7747   12.159   0.8691   12.101   1.8002   12.214   1.6804   34.603   2.6012   34.791   2.4150 -0.1872940 3.549419 
1 1 1    7   37   19 o   54.475   1.6150   30.025   1.2274   30.708   2.2610   29.215   2.6849   55.204   2.0479   53.746   2.4978 1.458073 3.229973 
1 1 1    7   37   20 o   26.336   2.0141   7.0454   0.7450   6.9611   1.3916   7.1424   1.6036   26.195   2.6563   26.477   3.0283 -0.2821140 4.028217 
1 1 1    7   37   21 o   13.589   3.3540   1.6718   0.7580   1.0537   1.2411   2.6419   1.9476   11.225   4.1613   15.954   5.2613 -4.728423 6.708040 
1 1 1    7   37   22 o   54.013   1.5828   29.304   1.1675   27.820   1.9968   31.393   2.8109   52.484   1.9023   55.543   2.5304 -3.058311 3.165674 
1 1 1    7   37   23 o   29.166   2.5401   8.6957   1.0316   7.4926   1.8186   10.273   2.3839   26.931   3.3765   31.402   3.7958 -4.470676 5.080215 
1 1 1    7   37   24 o   60.474   1.6953   37.691   1.3760   39.795   2.3716   34.784   3.2778   62.718   1.8907   58.230   2.8146 4.488277 3.390635 
1 1 1    7   37   25 o   35.564   2.0646   13.111   1.0279   11.922   2.1504   14.199   1.9692   33.917   3.1701   37.212   2.6458 -3.295429 4.129179 
1 1 1    7   37   26 o   10.944   3.3526   0.0992   0.8957  -0.3594   1.4653   0.8202   2.3040   9.0447   4.0195   12.844   5.3669 -3.798925 6.705201 
1 1 1    7   37   27 o   16.620   3.3976   3.0939   0.8904   1.7725   1.7418   4.4759   1.8217   13.428   4.9376   19.812   4.6685 -6.384678 6.795227 
1 1 1    7   37   28 o   20.054   3.6989   4.6611   1.0383   4.2824   1.8063   5.1732   2.4422   19.330   4.7091   20.778   5.7054 -1.447754 7.397793 
1 1 1    7   37   29 o   12.575   3.4350   1.3965   0.8797   0.9001   1.8002   1.8708   1.7203   11.716   4.8049   13.434   4.9102 -1.717724 6.870057 
1 1 1    7   37   30 o   21.707   3.6997   5.7101   1.1345   7.2561   2.3900   4.3131   2.1596   24.717   5.0095   18.698   5.4457 6.019753 7.399321 
1 1 1    7   37   31 o   32.339   3.2049   12.331   1.3318   15.415   2.5068   8.8351   2.8416   37.868   3.3098   26.809   5.4890 11.05966 6.409705 
1 1 1    7   37   32 o   16.888   3.9767   3.2992   1.2097   0.9124   2.1658   6.3191   2.7402   12.080   5.1326   21.696   6.0757 -9.616197 7.953492 
1 1 1    7   37   33 o   42.345   2.4985   19.803   1.4868   16.666   2.8170   23.310   3.1488   38.674   3.6421   46.016   3.4214 -7.342602 4.997058 
1 1 1    7   38    0 o   77.830   1.5538   61.651   1.4962   63.839   2.3378   57.760   4.1564   79.844   1.4640   75.816   2.7411 4.027946 3.107551 
1 1 1    7   38    1 o   74.358   1.8493   59.237   1.4170   64.202   2.0152   47.475   4.7739   80.084   1.2582   68.631   3.4780 11.45382 3.698541 
1 1 1    7   38    2 o   64.478   1.7407   42.627   1.1118   43.635   1.5206   39.887   4.1349   66.027   1.1515   62.929   3.2854 3.098625 3.481359 
1 1 1    7   38    3 o   50.790   1.8622   27.221   0.9622   28.868   1.3486   23.120   3.3577   53.699   1.2557   47.880   3.5063 5.818851 3.724395 
1 1 1    7   38    4 o   20.408   3.2152   4.3505   0.5853   4.4513   0.7465   3.9844   2.7095   21.075   1.7711   19.741   6.1817 1.334299 6.430407 
1 1 1    7   38    5 o   42.745   1.9571   20.687   0.8098   23.531   1.1459   13.830   2.7617   48.485   1.1817   37.004   3.7316 11.48075 3.914261 
1 1 1    7   38    6 o   39.529   2.3306   17.187   0.8552   18.702   1.1674   13.034   3.1979   43.217   1.3506   35.841   4.4613 7.375751 4.661203 
1 1 1    7   38    7 o   47.831   1.7460   24.496   0.9203   27.015   1.3640   19.271   2.8293   51.941   1.3130   43.721   3.2357 8.220463 3.491903 
1 1 1    7   38    8 o   22.358   3.1026   4.7728   0.6986   4.2977   0.9370   6.1655   2.7464   20.687   2.2646   24.029   5.7773 -3.342113 6.205269 
1 1 1    7   38    9 o   44.606   2.2186   22.443   0.9882   25.617   1.4193   15.166   3.2532   50.570   1.4033   38.643   4.2094 11.92679 4.437117 
1 1 1    7   38   10 o   20.235   3.4817   4.3657   0.7275   4.6725   0.9523   3.3731   3.0812   21.567   2.2078   18.902   6.6041 2.664625 6.963365 
1 1 1    7   38   11 o   46.308   2.0833   23.149   1.0191   25.378   1.4746   18.162   3.2993   50.322   1.4651   42.294   3.9004 8.027653 4.166518 
1 1 1    7   38   12 o   43.198   2.3005   18.311   0.9646   17.719   1.2872   20.082   3.8492   42.040   1.5309   44.357   4.3389 -2.316414 4.601079 
1 1 1    7   38   13 o   45.123   2.4662   22.263   1.1690   24.659   1.6957   16.945   3.7632   49.575   1.7103   40.670   4.6265 8.904652 4.932464 
1 1 1    7   38   14 o   15.058   3.0097   2.3673   0.6978   3.1119   1.1858   1.3025   1.6957   17.201   3.5667   12.916   4.8489 4.284620 6.019386 
1 1 1    7   38   15 o   24.803   2.1698   6.2142   0.7351   6.1286   1.2718   6.3314   1.7418   24.647   2.5801   24.960   3.4892 -0.3132935 4.339536 
1 1 1    7   38   16 o   33.612   1.8006   11.386   0.8479   11.188   1.5636   11.621   1.8524   33.316   2.3467   33.907   2.7316 -0.5911674 3.601184 
1 1 1    7   38   17 o   19.411   3.0420   4.1181   0.8311   5.4129   1.5053   2.5221   1.8555   23.070   3.2624   15.751   5.1354 7.318412 6.084026 
1 1 1    7   38   18 o   19.868   3.0661   4.0087   0.8013   2.8754   1.2964   5.8429   2.0982   16.398   3.9860   23.338   4.6601 -6.939884 6.132281 
1 1 1    7   38   19 o   12.927   3.6232   0.9097   0.8069   0.2028   1.1459   2.5928   2.7279   9.0651   3.7862   16.789   6.1786 -7.724098 7.246434 
1 1 1    7   38   20 o   34.845   2.0290   12.542   0.9408   13.274   1.6036   11.502   2.2764   36.226   2.2133   33.464   3.4012 2.762749 4.057944 
1 1 1    7   38   21 o   36.666   1.9490   13.766   0.9666   13.987   1.6620   13.458   2.3101   37.146   2.2371   36.185   3.1921 0.9604378 3.897941 
1 1 1    7   38   22 o   22.617   2.5107   5.2894   0.7964   5.1456   1.4715   5.4589   1.7357   22.338   3.2937   22.896   3.7903 -0.5580368 5.021437 
1 1 1    7   38   23 o   26.311   2.8045   7.5507   0.9722   9.1822   1.8401   5.7231   2.0613   29.848   3.0825   22.775   4.6860 7.073668 5.608970 
1 1 1    7   38   24 o   36.368   1.9222   13.436   0.9655   12.485   1.6835   14.715   2.2641   34.975   2.4066   37.761   2.9979 -2.786118 3.844353 
1 1 1    7   38   25 o   26.963   3.0062   8.0468   1.0789   9.5293   2.0459   6.3928   2.2825   30.168   3.3909   23.758   4.9650 6.410295 6.012455 
1 1 1    7   38   26 o   16.337   3.7226   2.7669   0.9190   1.6435   1.4438   4.7339   2.5283   12.769   4.5149   19.905   5.9200 -7.135812 7.445135 
1 1 1    7   38   27 o   22.377   3.3881   5.7226   1.0396   5.3914   2.1473   6.0334   2.0152   21.582   5.0578   23.172   4.5094 -1.589687 6.776144 
1 1 1    7   38   28 o   12.013   3.6438   0.3152   1.1181  -0.7404   2.0429   1.5913   2.4699   10.098   4.5952   13.928   5.6561 -3.830310 7.287520 
1 1 1    7   38   29 o   23.006   2.8602   5.8848   0.8628   5.8153   1.4653   5.9843   2.0982   23.417   3.1288   22.595   4.7889 0.8214054 5.720424 
1 1 1    7   38   30 o   20.680   3.6794   5.2887   1.0866   4.3100   2.1504   6.2884   2.1965   18.521   5.4469   22.840   4.9479 -4.319321 7.358710 
1 1 1    7   38   31 o   19.121   4.2485   4.8200   1.2627   4.3561   2.2610   5.4067   2.8600   18.378   5.6254   19.863   6.3683 -1.485628 8.497074 
1 1 1    7   38   32 o   27.170   3.4470   8.8645   1.2862   8.7368   2.4146   9.0102   2.7525   27.478   4.3938   26.862   5.3124 0.6155319 6.893991 
1 1 1    7   39    0 o   35.105   2.7069   12.542   1.3294   14.644   2.6604   10.442   2.6573   38.098   3.4915   32.112   4.1375 5.985180 5.413792 
1 1 1    7   39    1 o   40.458   1.7928   14.965   0.6096   13.873   0.7649   19.249   3.0013   37.232   1.0272   43.684   3.4353 -6.451462 3.585615 
1 1 1    7   39    2 o   64.586   1.5967   43.394   1.0926   45.518   1.5544   38.369   3.6772   67.433   1.1526   61.738   2.9781 5.695488 3.193318 
1 1 1    7   39    3 o   48.830   1.7933   24.857   0.8255   25.777   1.1121   22.204   3.2041   50.748   1.0957   46.911   3.4150 3.836254 3.586504 
1 1 1    7   39    4 o   15.092   2.9789   2.3111   0.5516   2.9583   0.6973  -0.1382   2.6388   17.172   2.0305   13.013   5.6011 4.159019 5.957784 
1 1 1    7   39    5 o   24.474   2.3672   5.1043   0.5765   4.1349   0.7496   8.3343   2.4975   20.306   1.8457   28.643   4.3597 -8.337475 4.734344 
1 1 1    7   39    6 o   46.314   2.0857   24.193   0.9864   27.897   1.4377   16.097   3.1427   52.775   1.3621   39.853   3.9428 12.92185 4.171452 
1 1 1    7   39    7 o   19.512   3.3174   3.8733   0.6658   3.9045   0.8786   3.7755   2.7494   19.716   2.2282   19.308   6.2494 0.4076271 6.634705 
1 1 1    7   39    8 o   18.373   3.1815   3.8656   0.6925   4.7739   0.9277   1.1919   2.7310   21.803   2.1276   14.943   5.9968 6.859310 6.363003 
1 1 1    7   39    9 o   47.511   1.8659   21.747   0.9096   20.585   1.2349   24.994   3.4529   45.329   1.3622   49.693   3.4743 -4.363789 3.731787 
1 1 1    7   39   10 o   50.540   1.9710   25.196   1.0556   24.456   1.4653   27.101   3.7755   49.394   1.4833   51.686   3.6523 -2.291687 3.942051 
1 1 1    7   39   11 o   25.035   3.4745   6.6629   0.8434   6.7953   1.1366   6.2822   3.2686   25.997   2.1861   24.073   6.5961 1.923805 6.948955 
1 1 1    7   39   12 o   57.966   1.9250   33.842   1.2532   33.770   1.8094   34.004   4.0765   58.031   1.5590   57.901   3.5202 0.1298981 3.850013 
1 1 1    7   39   13 o   14.468   3.4650   1.3967   0.8886   2.8232   1.1827  -2.9123   3.5727   16.345   3.7031   12.592   5.8577 3.753376 6.930097 
1 1 1    7   39   14 o   50.611   2.1183   26.100   1.1552   26.339   1.6374   25.525   3.9229   51.231   1.5980   49.991   3.9237 1.240143 4.236597 
1 1 1    7   39   15 o   23.839   2.3034   5.8465   0.7559   6.4358   1.3885   5.1425   1.6589   25.227   2.7521   22.451   3.6945 2.776810 4.606876 
1 1 1    7   39   16 o   23.452   2.4804   5.8332   0.7685   3.8492   1.5114   7.8858   1.5636   19.005   4.0935   27.900   2.8022 -8.895483 4.960774 
1 1 1    7   39   17 o   16.954   3.2595   3.0130   0.7906   2.3194   1.3793   3.9444   1.8524   14.826   4.3630   19.082   4.8436 -4.255886 6.518939 
1 1 1    7   39   18 o   37.979   1.7606   14.506   0.9004   14.021   1.5114   15.222   2.2272   37.282   2.0270   38.677   2.8792 -1.394638 3.521197 
1 1 1    7   39   19 o   14.147   3.6761   1.6959   0.9593   0.9554   1.6957   2.6604   2.2088   12.061   4.7649   16.233   5.5991 -4.171938 7.352148 
1 1 1    7   39   20 o   11.194   3.4451  -0.3501   1.0321  -1.3455   1.9077   0.8233   2.2487   9.3776   4.3308   13.011   5.3589 -3.633164 6.890103 
1 1 1    7   39   21 o   23.924   3.1808   6.2123   1.0348   5.9627   1.9814   6.4850   2.1658   23.453   4.3868   24.395   4.6071 -0.9420662 6.361565 
1 1 1    7   39   22 f   24.206   3.0518   6.5835   0.9397   7.7322   1.6128   4.9797   2.2518   27.429   2.9399   20.982   5.3489 6.447794 6.103570 
1 1 1    7   39   23 o   38.231   2.1274   15.107   1.1185   15.283   1.9814   14.878   2.5682   38.650   2.5633   37.812   3.3960 0.8373260 4.254795 
1 1 1    7   39   24 o   34.397   2.3488   12.416   1.1312   13.357   2.1627   11.385   2.3716   35.900   3.0121   32.895   3.6048 3.004894 4.697580 
1 1 1    7   39   25 o   15.423   3.7467   1.4102   1.2900   4.3069   1.9722  -4.0673   3.7294   19.328   5.0476   11.518   5.5383 7.810134 7.493374 
1 1 1    7   39   26 o   19.175   3.9935   4.3310   1.1374   4.0397   2.0060   4.7124   2.6266   18.608   5.1944   19.742   6.0672 -1.134237 7.987016 
1 1 1    7   39   27 o   16.594   3.7822   3.2114   1.0161   2.7679   2.0306   3.6557   2.0337   15.627   5.3706   17.562   5.3270 -1.935704 7.564400 
1 1 1    7   39   28 o   12.628   3.8389   0.3403   1.2083   1.5053   1.7418  -2.2979   3.9444   12.673   4.8704   12.583   5.9353 0.9048367E-01 7.677796 
1 1 1    7   39   29 o   15.994   4.0265   2.6088   1.2896   4.0980   1.8678  -0.7127   4.1656   18.347   4.9681   13.641   6.3378 4.705865 8.052987 
1 1 1    7   39   30 o   19.358   3.7446   4.5955   1.0381   3.9475   1.8371   5.4374   2.3869   18.018   4.9486   20.699   5.6214 -2.680708 7.489202 
1 1 1    7   39   31 o   11.479   3.7898  -0.8002   1.3859  -0.9738   2.2241  -0.5130   3.6772   10.033   4.6498   12.925   5.9858 -2.892160 7.579563 
1 1 1    7   39   32 o   11.586   3.6715   0.2273   1.2448   0.3901   2.4023   0.0522   2.5835   11.618   5.1568   11.555   5.2275 0.6240559E-01 7.342985 
1 1 1    7   40    0 o   57.378   2.2393   33.210   1.8170   33.251   3.6557   33.168   3.6127   57.412   3.1837   57.345   3.1499 0.6636047E-01 4.478642 
1 1 1    7   40    1 o   76.025   1.7046   60.309   1.3680   63.385   1.9446   53.010   4.6141   79.562   1.2220   72.488   3.1827 7.074753 3.409254 
1 1 1    7   40    2 o   34.670   2.1606   11.467   0.6216   10.985   0.7834   13.317   3.0106   33.124   1.1825   36.217   4.1563 -3.092781 4.321256 
1 1 1    7   40    3 o   19.884   3.2314   4.1917   0.5213   4.3315   0.6420   3.5881   2.7709   20.790   1.5441   18.978   6.2756 1.812098 6.462777 
1 1 1    7   40    4 o   44.909   1.9464   21.114   0.8483   22.008   1.1581   18.669   3.1703   46.880   1.2352   42.938   3.6917 3.941093 3.892855 
1 1 1    7   40    5 o  100.502   1.8486  104.583   2.1366  109.941   3.1857   93.671   6.4881  104.738   1.5208   96.266   3.3699 8.471519 3.697123 
1 1 1    7   40    6 o   33.515   2.9279   12.688   0.8364   13.772   1.1244   9.5386   3.2655   37.068   1.5166   29.962   5.6560 7.106047 5.855836 
1 1 1    7   40    7 o   64.609   1.7951   43.840   1.3126   47.057   1.9538   37.254   3.9997   68.525   1.4256   60.693   3.2951 7.832275 3.590227 
1 1 1    7   40    8 o   88.656   2.0085   81.249   1.9166   84.090   2.7371   74.616   6.3928   91.588   1.4943   85.724   3.7287 5.863350 4.016991 
1 1 1    7   40    9 o   42.583   2.2381   19.867   0.9681   21.909   1.3793   15.059   3.2471   46.750   1.4752   38.417   4.2262 8.333000 4.476250 
1 1 1    7   40   10 o   13.386   3.4636   1.2585   0.7836   1.9323   1.0660  -0.6113   2.9583   13.588   3.7844   13.184   5.8021 0.4041672 6.927220 
1 1 1    7   40   11 o   47.641   2.0830   24.049   1.0800   25.792   1.5729   20.229   3.4468   50.712   1.5508   44.571   3.8666 6.140694 4.166008 
1 1 1    7   40   12 o   17.814   4.0519   2.9407   0.9115   2.8692   1.2073   3.1611   3.7202   16.465   3.7491   19.163   7.1844 -2.698307 8.103802 
1 1 1    7   40   13 o   33.351   3.3497   12.453   1.0039   13.323   1.3670   10.049   3.7786   36.409   1.8773   30.294   6.4309 6.114592 6.699334 
1 1 1    7   40   14 o   61.595   2.2050   39.840   1.4849   41.933   2.1535   35.193   4.7831   64.617   1.6663   58.573   4.0830 6.043930 4.409967 
1 1 1    7   40   15 o   14.631   3.9977   1.4600   0.9968   1.9415   1.3517   0.1075   3.7970   13.776   4.3741   15.486   6.6929 -1.710429 7.995449 
1 1 1    7   40   16 o   11.497   3.0256   1.0081   0.6759   0.4116   1.5022   1.4961   1.2288   10.607   4.3762   12.388   4.1791 -1.781211 6.051122 
1 1 1    7   40   17 o   24.814   2.7374   6.3423   0.9519   6.1348   1.7510   6.5894   2.0859   24.427   3.5842   25.202   4.1384 -0.7743473 5.474757 
1 1 1    7   40   18 o   43.909   1.8759   19.704   1.1399   20.496   2.0675   18.730   2.5405   44.989   2.2977   42.829   2.9659 2.160107 3.751810 
1 1 1    7   40   19 o   33.261   2.0484   10.924   0.9210   9.0624   1.5084   13.842   2.3654   29.841   2.5273   36.681   3.2243 -6.840084 4.096774 
1 1 1    7   40   20 o   14.876   3.5027   2.0373   0.9672   3.4437   1.6988   0.1782   2.2456   17.681   4.7158   12.071   5.1804 5.610286 7.005420 
1 1 1    7   40   21 o   17.680   3.6093   3.4209   0.9756   2.3009   1.8401   4.6848   2.0767   14.933   5.1141   20.427   5.0946 -5.493820 7.218626 
1 1 1    7   40   22 f   30.698   2.3374   9.8034   0.9949   9.9656   1.8002   9.6031   2.2241   31.115   2.8928   30.282   3.6724 0.8338261 4.674899 
1 1 1    7   40   23 o   19.412   3.4434   4.2985   1.0380   6.0457   1.8555   2.0797   2.3562   23.884   3.8844   14.939   5.6867 8.944527 6.886763 
1 1 1    7   40   24 o   22.469   3.4991   5.9410   1.0792   7.2868   1.8647   4.0919   2.5620   26.277   3.5482   18.661   6.0319 7.615923 6.998122 
1 1 1    7   40   25 o   31.382   2.8192   11.181   1.0789   13.145   1.8371   8.3866   2.6143   35.693   2.5734   27.071   5.0169 8.622185 5.638402 
1 1 1    7   40   26 o   11.955   3.9581  -1.1796   1.4117  -1.3148   2.1258  -0.9124   4.2025   9.7785   4.5372   14.132   6.4868 -4.353646 7.916159 
1 1 1    7   40   27 o   16.360   4.0670   2.9692   1.1832   1.5575   2.1135   4.7647   2.6880   13.320   5.3013   19.399   6.1692 -6.079385 8.134095 
1 1 1    7   40   28 o   14.230   3.8608   2.0829   1.0931   2.4392   1.8708   1.5821   2.6296   14.587   5.1412   13.873   5.7612 0.7137794 7.721595 
1 1 1    7   40   29 o   16.095   4.1748   3.0566   1.2080   2.6112   2.0582   3.6895   2.9245   15.020   5.3825   17.170   6.3832 -2.149243 8.349682 
1 1 1    7   40   30 o   11.174   3.3641   0.6423   0.9308   0.4147   1.7725   0.8940   1.9599   10.637   4.5846   11.710   4.9245 -1.073851 6.728262 
1 1 1    7   40   31 o   14.221   3.9552   2.0370   1.1369   0.6205   1.8924   4.1687   2.8477   11.089   4.7572   17.352   6.3199 -6.262778 7.910317 
1 1 1    7   41    0 o   33.610   3.2236   11.983   1.4295   14.951   2.7556   8.7828   2.9706   38.422   3.5859   28.798   5.3579 9.624786 6.447129 
1 1 1    7   41    1 o   23.643   3.2782   6.3284   0.4866   6.5956   0.5806   4.9459   3.0044   25.665   1.1311   21.622   6.4581 4.043894 6.556371 
1 1 1    7   41    2 o   46.658   1.9169   21.791   0.7686   21.676   0.9892   22.192   3.4468   46.531   1.0629   46.786   3.6835 -0.2554245 3.833845 
1 1 1    7   41    3 o   25.191   2.9556   5.8205   0.6369   5.1947   0.8079   8.1500   3.0075   22.755   1.7753   27.627   5.6382 -4.872269 5.911106 
1 1 1    7   41    4 o   51.957   1.8182   27.507   0.9957   27.937   1.3978   26.444   3.4621   52.805   1.3235   51.109   3.3870 1.696709 3.636435 
1 1 1    7   41    5 o   50.106   2.1553   27.066   1.0775   29.175   1.5084   21.793   3.7724   53.955   1.3978   46.257   4.0777 7.698338 4.310614 
1 1 1    7   41    6 o   32.946   2.4987   10.205   0.8216   9.3327   1.0936   12.841   3.3024   30.494   1.7932   35.399   4.6646 -4.905020 4.997369 
1 1 1    7   41    7 o   35.887   2.3437   11.966   0.8331   10.829   1.1028   15.480   3.4068   32.854   1.6784   38.921   4.3767 -6.066368 4.687441 
1 1 1    7   41    8 o   15.967   3.3785   2.3811   0.7234   3.1273   0.9247  -0.3011   3.3239   17.614   2.6248   14.320   6.2264 3.293625 6.757079 
1 1 1    7   41    9 o   49.106   2.2088   22.250   1.0429   20.131   1.3640   29.132   4.4298   44.803   1.5222   53.408   4.1471 -8.604961 4.417672 
1 1 1    7   41   10 o   62.266   2.0742   39.498   1.3023   39.832   1.7879   38.603   4.7954   63.027   1.4184   61.506   3.8983 1.521187 4.148330 
1 1 1    7   41   11 o   23.502   3.6856   6.0115   0.8644   6.2884   1.1520   5.1794   3.4621   24.982   2.3056   22.022   7.0013 2.960312 7.371143 
1 1 1    7   41   12 o   40.555   2.6018   17.778   1.0940   19.169   1.5606   14.515   3.6587   43.678   1.7865   37.432   4.8873 6.246319 5.203524 
1 1 1    7   41   13 o   36.924   2.7999   14.031   1.0892   14.094   1.5268   13.873   3.8001   37.414   2.0404   36.434   5.2149 0.9791374 5.599900 
1 1 1    7   41   14 o   15.090   4.1449   1.6335   0.9623   1.6773   1.2687   1.4961   3.9844   12.950   4.2465   17.230   7.1195 -4.280029 8.289708 
1 1 1    7   41   15 o   17.034   4.4977   2.1927   1.0043   1.4223   1.2964   4.8415   4.4575   12.292   4.2847   21.776   7.9093 -9.483740 8.995336 
1 1 1    7   41   16 o   20.788   4.2695   4.0873   1.0350   3.0228   1.3978   7.1240   3.9875   16.735   4.1832   24.841   7.4441 -8.105417 8.538956 
1 1 1    7   41   17 o   37.409   1.9272   14.207   1.0012   13.842   1.7910   14.669   2.2702   36.937   2.4243   37.881   2.9965 -0.9433517 3.854417 
1 1 1    7   41   18 o   12.591   3.5730   0.8468   0.9945   1.7050   2.0060   0.0031   1.9722   14.016   5.2715   11.166   4.8246 2.850207 7.146026 
1 1 1    7   41   19 o   18.753   3.4970   3.6815   1.0024   1.5299   1.7725   6.4819   2.3071   13.262   4.9617   24.244   4.9293 -10.98262 6.994041 
1 1 1    7   41   20 o   28.725   2.2389   8.3331   0.8913   6.4328   1.5514   10.899   2.0951   24.977   3.1056   32.473   3.2259 -7.496206 4.477870 
1 1 1    7   41   21 o   14.017   3.6950   1.6925   1.0130   2.4238   1.7787   0.7250   2.3531   15.097   5.0280   12.936   5.4158 2.160903 7.389973 
1 1 1    7   41   22 o   25.604   3.0442   7.1667   1.0527   7.5878   1.9384   6.6662   2.3040   26.863   3.6080   24.346   4.9040 2.517010 6.088302 
1 1 1    7   41   23 o   14.697   3.8015   2.1428   1.0040   1.6865   1.7295   2.7740   2.3931   13.286   4.9149   16.108   5.8007 -2.822855 7.602909 
1 1 1    7   41   24 o   12.237   3.3831   1.2118   0.8443   1.5114   1.8309   0.9554   1.5667   13.008   4.9950   11.466   4.5641 1.541799 6.766153 
1 1 1    7   41   25 o   11.365   3.7017  -0.2788   0.9901   0.0983   1.3148  -1.4285   4.0090   9.2149   3.9597   13.515   6.2556 -4.300199 7.403464 
1 1 1    7   41   26 o   21.649   3.8475   5.7353   1.1865   6.5157   2.2333   4.8507   2.5313   23.600   4.8958   19.699   5.9368 3.900623 7.695048 
1 1 1    7   41   27 o   20.779   3.6771   5.3326   1.0742   5.9750   1.8309   4.4206   2.5989   22.947   4.1409   18.612   6.0777 4.335024 7.354282 
1 1 1    7   41   28 o   17.874   3.9665   4.0143   1.1159   4.1288   2.2180   3.8984   2.2456   18.126   5.5764   17.622   5.6423 0.5043850 7.932956 
1 1 1    7   41   29 o   13.254   4.1132   0.7760   1.4349   1.5790   2.1873  -0.7557   4.1718   13.100   5.3217   13.408   6.2732 -0.3084879 8.226328 
1 1 1    7   41   30 o   15.337   4.0184   2.9026   1.1644   3.1457   2.2764   2.6481   2.3839   15.773   5.6597   14.901   5.7060 0.8717394 8.036825 
1 1 1    7   42    0 o   43.152   2.7006   18.922   1.6469   18.549   3.2072   19.317   3.3853   42.727   3.7531   43.578   3.8842 -0.8511009 5.401230 
1 1 1    7   42    1 o   47.462   1.9439   22.137   0.7694   21.694   0.9769   23.777   3.6219   46.548   1.0493   48.377   3.7434 -1.828705 3.887706 
1 1 1    7   42    2 o   22.683   3.1420   3.8124   0.4760   3.0321   0.5560   8.4511   3.3055   17.387   1.5989   27.979   6.0772 -10.59194 6.284006 
1 1 1    7   42    3 o   46.375   1.8867   19.786   0.8034   18.109   1.0353   25.599   3.5881   42.519   1.2174   50.230   3.5716 -7.711330 3.773408 
1 1 1    7   42    4 o   11.549   3.3843   0.6005   0.6049   0.8049   0.7588  -0.2028   2.9829   9.4223   3.2787   13.676   5.9215 -4.253175 6.768588 
1 1 1    7   42    5 f   40.362   2.1197   15.780   0.8612   15.010   1.1612   17.993   3.3331   38.691   1.5006   42.033   3.9649 -3.341118 4.239389 
1 1 1    7   42    6 o   10.538   3.2537  -0.0549   0.6647   0.6789   0.8356  -2.9092   3.2502   9.2367   3.4164   11.840   5.5385 -2.603332 6.507437 
1 1 1    7   42    7 o   27.099   3.0407   7.6619   0.8054   7.6769   1.1059   7.6216   2.9645   27.635   2.0009   26.563   5.7428 1.072018 6.081369 
1 1 1    7   42    8 o   30.853   3.2358   10.635   0.9159   11.409   1.2564   8.5524   3.3792   33.697   1.8643   28.009   6.1972 5.688286 6.471579 
1 1 1    7   42    9 o   35.337   3.5144   16.305   1.0762   20.128   1.5391   7.4158   3.5789   44.769   1.7189   25.906   6.8153 18.86334 7.028761 
1 1 1    7   42   10 o   26.655   4.0951   7.3478   0.9380   7.2008   1.1858   7.9042   4.4882   26.735   2.2176   26.575   7.8843 0.1603642 8.190232 
1 1 1    7   42   11 o   63.660   2.1810   41.184   1.4526   41.229   2.0244   41.070   5.1425   64.080   1.5796   63.239   4.0659 0.8404694 4.361983 
1 1 1    7   42   12 o   29.805   4.1476   8.8280   1.1121   8.1193   1.4346   11.271   4.9459   28.331   2.5319   31.280   7.8994 -2.948366 8.295256 
1 1 1    7   42   13 o   38.937   2.4281   15.039   1.0050   14.414   1.3947   16.650   3.5973   37.842   1.8428   40.032   4.4931 -2.190243 4.856276 
1 1 1    7   42   14 o   16.016   4.4989   1.4723   1.0747   0.4086   1.4131   4.8507   4.4882   10.317   4.2485   21.715   7.9317 -11.39839 8.997844 
1 1 1    7   42   15 o   29.776   3.7857   9.4296   1.0590   9.2406   1.4162   9.9901   4.1994   30.205   2.3443   29.348   7.1993 0.8572598 7.571373 
1 1 1    7   42   16 o   36.251   3.0950   13.431   1.1463   12.982   1.5698   14.647   4.2486   35.806   2.1921   36.696   5.7889 -0.8896484 6.189999 
1 1 1    7   42   17 o   32.892   3.9702   12.122   1.2117   12.352   1.6374   11.465   4.6602   34.877   2.3474   30.907   7.5854 3.970045 7.940308 
1 1 1    7   42   18 o   35.778   2.0208   13.558   0.9609   15.987   1.7234   10.497   2.1719   39.705   2.1702   31.851   3.4095 7.854153 4.041600 
1 1 1    7   42   19 o   34.756   1.7613   12.358   0.8617   13.766   1.7295   10.961   1.7172   36.771   2.3518   32.741   2.6225 4.029945 3.522555 
1 1 1    7   42   20 f   20.835   3.2176   5.0124   0.8947   6.1041   1.4807   3.3454   2.2610   24.309   3.0455   17.360   5.6688 6.949928 6.435101 
1 1 1    7   42   21 o   12.179   3.6271   0.4870   1.0690  -0.2089   2.0060   1.2810   2.2886   10.824   4.7701   13.533   5.4652 -2.708805 7.254158 
1 1 1    7   42   22 o   14.103   4.2709   0.5721   1.3100  -0.8663   1.9599   3.4714   3.9506   9.8771   4.4964   18.328   7.2626 -8.450891 8.541776 
1 1 1    7   42   23 o   51.694   1.9974   28.260   1.4078   32.093   2.5835   23.670   3.0935   55.936   2.3094   47.451   3.2597 8.484936 3.994818 
1 1 1    7   42   24 o   35.127   2.4877   13.146   1.2249   13.855   2.3316   12.362   2.5805   36.298   3.2118   33.955   3.7998 2.342579 4.975386 
1 1 1    7   42   25 o   10.931   3.5218  -2.3563   1.3433   0.7741   1.9999  -8.7613   4.0919   11.905   4.9889   9.9567   4.9723 1.948414 7.043615 
1 1 1    7   42   26 o   19.384   3.5651   4.6349   1.0183   5.6494   1.7295   3.1826   2.4760   22.404   4.0043   16.363   5.8996 6.041243 7.130186 
1 1 1    7   42   27 o   12.823   3.9929   0.6481   1.3085   0.8540   2.0398   0.2796   3.6495   11.913   5.0173   13.733   6.2129 -1.820699 7.985880 
1 1 1    7   42   28 o   12.170   3.6202   0.9577   1.0675   1.4592   2.1381   0.4577   2.1320   12.887   5.2527   11.454   4.9834 1.433043 7.240499 
1 1 1    7   42   29 f   16.244   3.9863   2.7950   1.2455   0.0799   2.2118   6.2945   2.8508   11.085   4.9317   21.403   6.2642 -10.31815 7.972573 
1 1 1    7   43    0 o   38.292   3.1707   15.038   1.7110   15.222   3.2809   14.838   3.5758   38.584   4.2516   38.001   4.7049 0.5834389 6.341342 
1 1 1    7   43    1 o   13.884   4.0394   0.4176   1.1771  -0.8110   1.8309   2.6296   3.2963   9.8767   4.4380   17.891   6.7507 -8.014580 8.078858 
1 1 1    7   43    2 o   28.040   3.5390   9.1691   0.6335   9.6584   0.7680   6.8659   3.6157   31.048   1.2368   25.032   6.9692 6.015615 7.078079 
1 1 1    7   43    3 o   26.956   3.2576   7.3600   0.6441   7.2038   0.7956   8.0241   3.3823   26.801   1.4844   27.112   6.3438 -0.3104763 6.515151 
1 1 1    7   43    4 o   35.901   3.0801   15.216   0.8591   16.764   1.1305   10.316   3.5789   40.891   1.3823   30.912   6.0031 9.979256 6.160217 
1 1 1    7   43    5 o   13.212   3.5760   1.2031   0.6213   1.1766   0.7772   1.3087   3.0966   10.753   3.2995   15.671   6.3453 -4.917471 7.151913 
1 1 1    7   43    6 o   71.379   1.9440   51.046   1.4894   50.415   2.0920   52.605   5.1702   70.893   1.4755   71.866   3.5971 -0.9734039 3.887943 
1 1 1    7   43    7 o   47.107   2.1738   21.567   1.0331   20.503   1.3947   24.610   3.9844   45.200   1.5428   49.013   4.0646 -3.812904 4.347552 
1 1 1    7   43    8 o   31.886   3.1874   11.358   0.8192   11.969   1.0691   9.3573   3.5051   34.532   1.5479   29.241   6.1839 5.290136 6.374701 
1 1 1    7   43    9 f   13.694   3.9704   0.7282   0.7606   0.0184   0.9585   3.4560   3.6833   8.0069   3.4086   19.382   7.1720 -11.37509 7.940807 
1 1 1    7   43   10 o   13.888   3.8993   1.2465   0.8572   1.3179   1.1274   1.0199   3.5758   11.737   4.0030   16.039   6.6930 -4.301753 7.798692 
1 1 1    7   43   11 o   46.494   2.7227   24.362   1.2348   27.049   1.7388   17.778   4.2609   51.869   1.6761   41.119   5.1811 10.75003 5.445481 
1 1 1    7   43   12 o   12.871   3.8108   0.7191   0.8618   1.0476   1.1213  -0.3717   3.7233   10.962   3.9683   14.780   6.5069 -3.818922 7.621538 
1 1 1    7   43   13 o   30.561   3.5502   8.6669   1.0660   7.1147   1.4070   13.520   4.3991   26.461   2.6586   34.661   6.5838 -8.200541 7.100372 
1 1 1    7   43   14 o   50.649   2.5724   27.206   1.3654   28.232   1.9323   24.736   4.6541   52.917   1.8258   48.380   4.8099 4.537209 5.144755 
1 1 1    7   43   15 o   17.441   4.4227   2.5478   0.9952   1.6128   1.3025   5.5757   4.2179   12.719   4.3026   22.163   7.7283 -9.443738 8.845341 
1 1 1    7   43   16 o   14.934   4.3807   1.3525   1.0120   1.0506   1.2964   2.4269   4.6141   11.294   4.2398   18.574   7.6673 -7.279070 8.761421 
1 1 1    7   43   17 o   33.459   3.6180   12.198   1.2585   12.165   1.7910   12.276   4.2332   34.522   2.5939   32.397   6.7550 2.125854 7.235951 
1 1 1    7   43   18 o   12.583   4.1229  -1.2641   1.1424  -2.5467   1.5391   2.4299   4.4329   7.0531   3.4304   18.112   7.4983 -11.05924 8.245730 
1 1 1    7   43   19 o   17.356   3.6578   3.3730   0.9703   3.7601   1.6896   2.8508   2.2794   18.354   4.6061   16.357   5.6835 1.996943 7.315660 
1 1 1    7   43   20 o   16.623   3.7058   3.0902   0.9681   3.1979   1.7234   2.9522   2.2088   16.841   4.8517   16.404   5.6030 0.4369869 7.411611 
1 1 1    7   43   21 o   26.698   2.3377   7.4926   0.8783   8.0978   1.7265   6.8659   1.7879   27.874   3.0970   25.522   3.5027 2.351633 4.675460 
1 1 1    7   43   22 o   36.384   2.4010   13.956   1.2133   13.818   2.1873   14.128   2.7249   36.389   3.0054   36.378   3.7452 0.1068497E-01 4.801935 
1 1 1    7   43   23 o   28.788   2.8466   9.0480   1.1121   11.468   2.3470   6.8690   2.1135   32.833   3.5741   24.742   4.4315 8.091606 5.693225 
1 1 1    7   43   24 o   15.717   3.7872   2.8323   0.9949   2.8570   1.7203   2.7986   2.3593   15.676   4.9290   15.757   5.7512 -0.8091259E-01 7.574372 
1 1 1    7   43   25 o   33.066   2.6341   11.743   1.2141   10.334   2.1535   13.563   2.7832   30.994   3.4740   35.138   3.9604 -4.144272 5.268145 
1 1 1    7   43   26 o   14.598   4.2284   1.9016   1.2725   2.2917   1.7971   0.9554   4.3592   14.166   5.0342   15.029   6.7952 -0.8633127 8.456794 
1 1 1    7   43   27 o   20.923   3.7951   5.4950   1.1300   5.6771   2.2149   5.3053   2.3071   21.406   5.2145   20.440   5.5155 0.9656391 7.590270 
1 1 1    7   43   28 o   15.882   3.3156   2.9300   0.8941   1.0506   1.7418   4.9121   1.8371   11.577   4.7336   20.186   4.6440 -8.608749 6.631284 
1 1 1    7   43   29 o   18.471   3.9218   4.5390   1.0947   4.7217   1.7357   4.2271   2.9645   19.702   4.5015   17.240   6.4232 2.461519 7.843570 
1 1 1    7   44    0 o   29.788   4.1063   9.5529   1.6620   8.9979   3.1242   10.184   3.5512   28.913   5.6027   30.664   6.0047 -1.750055 8.212602 
1 1 1    7   44    1 f   46.813   2.0979   20.151   0.8982   18.352   1.1551   26.444   4.0397   42.783   1.3499   50.843   3.9727 -8.060757 4.195751 
1 1 1    7   44    2 o   17.994   3.4415   2.7096   0.5076   2.3439   0.6083   4.5527   3.0659   15.266   1.9923   20.722   6.5885 -5.456291 6.883080 
1 1 1    7   44    3 o   33.501   2.4295   9.5437   0.6565   8.2852   0.8049   15.111   3.5604   28.742   1.4002   38.261   4.6529 -9.518560 4.858993 
1 1 1    7   44    4 o   26.680   3.7964   5.8507   0.7163   4.8845   0.8509   10.989   4.5251   22.038   1.9306   31.322   7.3433 -9.283422 7.592865 
1 1 1    7   44    5 o   52.027   2.1207   26.222   1.1442   24.717   1.5606   30.357   4.2885   49.620   1.5725   54.434   3.9392 -4.814651 4.241446 
1 1 1    7   44    6 o   17.788   3.4069   3.3861   0.7519   4.1257   0.9830   0.9800   3.1979   20.213   2.4318   15.364   6.3651 4.848916 6.813794 
1 1 1    7   44    7 o   42.859   2.4121   19.138   1.0364   19.615   1.4285   17.879   3.7755   44.186   1.6164   41.531   4.5454 2.655567 4.824259 
1 1 1    7   44    8 o   47.796   2.3075   22.096   1.1133   20.724   1.4991   26.054   4.3254   45.408   1.6507   50.183   4.3096 -4.774635 4.614931 
1 1 1    7   44    9 o   40.791   2.5994   16.242   1.0391   15.348   1.3855   18.927   4.1564   39.056   1.7737   42.526   4.8870 -3.469032 5.198876 
1 1 1    7   44   10 o   34.571   3.7608   14.102   1.0609   15.252   1.4008   10.512   4.3715   38.922   1.7996   30.221   7.3031 8.700455 7.521577 
1 1 1    7   44   11 o   41.133   2.5262   16.204   1.0414   14.853   1.3916   20.220   4.1380   38.396   1.8122   43.869   4.7163 -5.472614 5.052460 
1 1 1    7   44   12 o   19.409   4.1868   3.0556   0.8746   1.7019   1.1182   7.9165   4.0151   12.790   3.9645   26.029   7.3757 -13.23851 8.373680 
1 1 1    7   44   13 o   38.133   3.2106   14.622   1.1736   13.870   1.5575   16.921   4.7616   37.023   2.1034   39.243   6.0669 -2.219204 6.421145 
1 1 1    7   44   14 o   35.726   3.5669   12.737   1.1463   11.680   1.4961   16.202   4.9029   33.945   2.2037   37.508   6.7848 -3.563206 7.133718 
1 1 1    7   44   15 o   10.269   3.5621  -1.3556   0.8583  -1.1981   1.0844  -1.9538   4.1165   6.5903   3.1097   13.948   6.4097 -7.357340 7.124221 
1 1 1    7   44   16 o   26.670   4.5005   8.5489   1.2177   9.1453   1.5821   6.5556   5.2869   29.909   2.6448   23.432   8.6037 6.477663 9.000990 
1 1 1    7   44   17 o   30.967   4.3048   12.256   1.2732   13.772   1.7295   8.0271   4.8261   36.764   2.3522   25.170   8.2821 11.59393 8.609643 
1 1 1    7   44   18 o   25.145   4.2091   7.3737   1.2135   7.6585   1.6896   6.6478   4.3069   27.191   3.1069   23.099   7.8240 4.091475 8.418280 
1 1 1    7   44   19 o   10.076   3.4599  -2.6449   1.1821  -1.0537   1.6067  -7.0748   4.4728   8.6298   3.9813   11.523   5.6599 -2.893292 6.919870 
1 1 1    7   44   20 o   24.655   4.4758   5.8870   1.0373   4.5588   1.3025   11.081   5.0934   20.902   3.1158   28.408   8.3918 -7.506121 8.951537 
1 1 1    7   44   21 o   12.469   3.7314   0.6883   1.1191   0.5837   2.0060   0.8202   2.5313   11.792   4.9715   13.146   5.5656 -1.354240 7.462718 
1 1 1    7   44   22 o   14.349   3.8881   0.8404   1.3382   3.4130   2.0767  -3.8216   3.7632   17.095   5.4211   11.602   5.5751 5.492930 7.776231 
1 1 1    7   44   23 o   22.298   3.7914   5.9878   1.1788   5.9965   2.2426   5.9781   2.4852   22.492   5.1015   22.104   5.6100 0.3880882 7.582722 
1 1 1    7   44   24 o   15.419   3.7783   2.6645   0.9733   1.9261   1.6404   3.7417   2.3931   13.408   4.8052   17.430   5.8320 -4.021249 7.556646 
1 1 1    7   44   25 o   14.844   3.6654   2.5809   0.9399   2.5221   1.6927   2.6542   2.1135   14.642   4.9049   15.046   5.4481 -0.4033937 7.330714 
1 1 1    7   44   26 o   10.924   3.5734  -1.1659   1.2761   0.1536   1.9722  -3.5850   3.6157   10.794   4.7440   11.053   5.3452 -0.2585087 7.146839 
1 1 1    7   44   27 o   12.257   3.5995   1.1513   1.0229   1.4531   2.1811   0.8847   1.9261   12.882   5.2870   11.632   4.8862 1.250069 7.199083 
1 1 1    7   44   28 o   20.261   4.0026   5.1320   1.1215   3.4560   1.7756   8.0056   3.0443   16.549   4.9692   23.973   6.2761 -7.424021 8.005154 
1 1 1    7   45    0 f   58.616   2.0177   34.597   2.3654   34.597   2.3654  ?   ?    58.616   2.0177  ?   ?       ?      ? 
1 1 1    7   45    1 o   19.656   4.7325   3.7564   1.6289   1.9384   3.0935   5.7784   3.4406   16.417   6.4514   22.894   6.9258 -6.477875 9.465012 
1 1 1    7   45    2 o   16.707   3.8068   2.0297   0.4884   1.6742   0.5622   4.3837   3.7233   12.687   2.3003   20.727   7.2579 -8.040139 7.613688 
1 1 1    7   45    3 o   14.501   3.8596   1.3162   0.5679   0.8509   0.6758   3.7632   3.5543   9.3628   3.0993   19.639   7.0696 -10.27615 7.719140 
1 1 1    7   45    4 o   16.138   3.3799   2.5362   0.6601   3.0751   0.8233   0.3564   3.3300   17.447   2.3595   14.830   6.3347 2.616187 6.759882 
1 1 1    7   45    5 o   13.205   4.1470   0.4360   0.7078   0.1229   0.8387   2.1289   4.5343   7.7338   3.2352   18.677   7.6371 -10.94316 8.294049 
1 1 1    7   45    6 o   27.507   4.0095   9.2808   0.8763   10.128   1.0998   5.9566   4.3131   31.732   1.7329   23.282   7.8295 8.450397 8.019011 
1 1 1    7   45    7 o   39.412   2.5991   15.432   0.9566   14.915   1.2595   17.068   3.9782   38.513   1.6352   40.312   4.9344 -1.798527 5.198240 
1 1 1    7   45    8 f   30.664   3.8745   11.030   0.9757   11.766   1.2687   8.5801   4.2240   34.171   1.8564   27.157   7.5234 7.014326 7.749015 
1 1 1    7   45    9 o   13.650   3.8128   0.9054   0.9474   1.8831   1.2288  -2.3869   4.1380   13.431   4.1544   13.868   6.3947 -0.4367323 7.625662 
1 1 1    7   45   10 o   17.955   4.1683   2.5984   0.9050   1.2841   1.1889   6.7891   3.7908   11.692   4.1006   24.219   7.2584 -12.52658 8.336568 
1 1 1    7   45   11 o   15.044   4.6328   0.4087   1.2481  -0.7526   1.6497   4.0182   5.1272   9.2391   4.1786   20.849   8.2698 -11.60947 9.265500 
1 1 1    7   45   12 f   14.817   3.5088   1.6621   0.9165   3.0597   1.2134  -2.6511   3.7448   16.861   3.6993   12.774   5.9635 4.087278 7.017665 
1 1 1    7   45   13 o   22.339   4.2088   4.3155   0.9948   2.4883   1.2933   10.405   4.3100   15.150   4.1482   29.527   7.3245 -14.37708 8.417576 
1 1 1    7   45   14 o   30.200   3.4727   8.6893   1.0655   7.1086   1.4285   13.329   4.1933   26.364   2.7092   34.037   6.3953 -7.673016 6.945434 
1 1 1    7   45   15 o   17.380   3.9251   2.9834   1.1267   4.2240   1.5575  -0.2611   4.0735   19.688   4.0915   15.072   6.6996 4.616306 7.850184 
1 1 1    7   45   16 o   42.695   2.8676   17.965   1.3109   16.153   1.8033   22.791   4.8015   39.831   2.2636   45.558   5.2697 -5.726662 5.735286 
1 1 1    7   45   17 o   12.431   4.0546  -0.6777   0.9126  -1.7019   1.1551   3.1764   4.3469   6.3157   3.0479   18.546   7.5145 -12.23044 8.109120 
1 1 1    7   45   18 o   15.829   4.6383   1.4886   1.2020   0.1014   1.5944   5.7385   4.8845   10.112   4.3532   21.546   8.1918 -11.43401 9.276650 
1 1 1    7   45   19 o   13.515   4.0846   0.6854   1.2451   1.4316   1.7603  -1.1182   4.2547   12.775   4.8999   14.255   6.5365 -1.480472 8.169133 
1 1 1    7   45   20 o   9.3245   3.4423  -3.2138   0.9521  -3.0290   1.1919  -3.9475   4.7309   5.4172   2.7022   13.232   6.3321 -7.814528 6.884597 
1 1 1    7   45   21 o   32.855   4.3503   12.632   1.3976   12.199   1.9046   13.824   5.2500   34.249   2.7805   31.461   8.2443 2.788019 8.700565 
1 1 1    7   45   22 o   31.240   2.8792   10.733   1.2499   11.007   2.2917   10.405   2.7494   31.993   3.5815   30.487   4.5091 1.505945 5.758436 
1 1 1    7   45   23 o   17.014   3.6542   3.4664   0.9856   4.3469   1.9292   2.5467   2.0152   19.049   5.0003   14.979   5.3301 4.070594 7.308437 
1 1 1    7   45   24 o   23.158   3.7446   6.5203   1.2106   4.1933   2.1535   9.5078   2.7648   18.247   5.4711   28.069   5.1144 -9.822111 7.489272 
1 1 1    7   45   25 o   13.580   3.8841   1.6398   1.1670   2.1350   2.0429   0.9800   2.7218   14.022   5.3075   13.139   5.6724 0.8821449 7.768231 
1 1 1    7   45   26 o   11.943   3.6230   0.7690   1.0862   1.0138   1.9077   0.4454   2.5221   11.805   4.9050   12.082   5.3333 -0.2769995 7.245909 
1 1 1    7   45   27 o   12.409   3.6445   1.2953   1.0026   1.2564   1.6251   1.3578   2.6173   11.677   4.6482   13.140   5.6146 -1.463673 7.288965 
1 1 1    7   46    0 o   31.333   3.2649   10.027   2.0459   10.027   2.0459  ?   ?    31.333   3.2649  ?   ?       ?      ? 
1 1 1    7   46    1 o   19.827   4.4725   3.6266   1.5234   0.7342   2.6542   7.5233   3.5758   13.886   5.7787   25.767   6.8278 -11.88143 8.944937 
1 1 1    7   46    2 o   14.422   3.9638   1.0922   0.4729   0.6574   0.5376   4.2701   3.9291   8.2747   2.7642   20.568   7.4302 -12.29373 7.927673 
1 1 1    7   46    3 o   33.826   3.5625   12.777   0.8158   13.127   1.0076   11.290   4.2854   36.157   1.3934   31.496   6.9875 4.660414 7.125091 
1 1 1    7   46    4 o   12.579   3.4594   0.7831   0.6803   1.5514   0.8264  -2.7955   3.8492   12.114   3.3155   13.044   6.0727 -0.9296284 6.918765 
1 1 1    7   46    5 o   25.188   3.6647   7.1784   0.7649   7.4742   0.9708   6.0795   3.6065   27.241   1.7818   23.134   7.1095 4.107346 7.329377 
1 1 1    7   46    6 o   25.595   3.3985   5.1910   0.8231   3.3239   1.0414   12.230   3.9260   18.058   2.8835   33.132   6.1551 -15.07399 6.797079 
1 1 1    7   46    7 o   29.399   3.6712   7.9884   0.8603   6.9888   1.0660   12.168   4.4575   26.307   2.0260   32.490   7.0573 -6.183468 7.342366 
1 1 1    7   46    8 o   48.213   2.4435   22.123   1.1423   20.232   1.5053   28.072   4.7370   44.818   1.6793   51.607   4.5895 -6.788742 4.887086 
1 1 1    7   46    9 o   37.988   3.3531   16.063   1.0971   16.684   1.4623   14.196   4.3930   40.666   1.7979   35.311   6.4608 5.354336 6.706274 
1 1 1    7   46   10 o   18.851   4.4401   2.9522   0.9685   1.6466   1.2472   7.4895   4.3346   12.732   4.2103   24.971   7.8186 -12.23840 8.880166 
1 1 1    7   46   11 f   13.392   4.0877   0.5605   1.1375   0.4977   1.6067   0.7127   3.8953   10.947   4.5221   15.838   6.8109 -4.890167 8.175389 
1 1 1    7   46   12 o   18.376   4.4397   3.0285   0.9779   2.1780   1.2626   5.9505   4.3377   14.225   4.1705   22.527   7.8390 -8.301240 8.879402 
1 1 1    7   46   13 o   11.566   3.7786  -0.9789   1.1504   0.0707   1.5606  -3.9229   4.3776   10.064   4.3188   13.069   6.2015 -3.004803 7.557209 
1 1 1    7   46   14 o   11.318   3.7030  -1.1398   1.1704  -0.0307   1.6374  -3.9199   4.1042   10.117   4.3839   12.520   5.9691 -2.403620 7.406034 
1 1 1    7   46   15 o   23.669   4.4100   6.4450   1.1267   6.6755   1.4469   5.6340   5.0903   25.459   2.8416   21.879   8.3496 3.580877 8.819917 
1 1 1    7   46   16 o   22.315   4.4729   5.5946   1.2164   5.5787   1.6128   5.6433   4.9490   23.052   3.4981   21.577   8.2334 1.475182 8.945714 
1 1 1    7   46   17 o   11.732   3.7042  -1.1310   1.2197   0.9830   1.6681  -6.8813   4.5373   11.790   4.7042   11.674   5.7232 0.1158876 7.408451 
1 1 1    7   46   18 o   14.031   4.2418   1.0092   1.2393   1.4346   1.6927  -0.1536   4.6264   12.651   4.8187   15.410   6.9822 -2.759649 8.483538 
1 1 1    7   46   19 o   13.994   4.4087   0.6531   1.3114   0.4884   1.7756   1.1182   5.0166   11.136   4.6852   16.852   7.4695 -5.715823 8.817307 
1 1 1    7   46   20 o   11.102   3.5623  -2.7639   1.3254   0.9062   1.7787 -13.4953   5.2009   11.746   4.7898   10.457   5.2742 1.288544 7.124567 
1 1 1    7   46   21 o   16.739   4.8183   2.7698   1.3860   2.1443   1.8616   4.5926   5.4251   14.125   5.1133   19.353   8.1682 -5.227750 9.636686 
1 1 1    7   46   22 o   19.823   4.4701   4.8071   1.3420   5.4528   1.7480   2.6726   5.7784   21.925   4.1375   17.721   7.9252 4.204453 8.940168 
1 1 1    7   46   23 o   20.711   4.5311   5.2836   1.2281   4.2854   1.7142   7.8059   4.3315   19.002   4.5614   22.419   7.8304 -3.416674 9.062138 
1 1 1    7   46   24 o   15.004   3.8262   2.1999   1.1946   4.3653   2.2671  -0.2120   2.5252   18.510   5.6265   11.499   5.1868 7.010994 7.652488 
1 1 1    7   46   25 o   22.707   3.7315   6.4202   1.1884   4.4544   2.1811   8.7736   2.6112   18.611   5.4895   26.804   5.0559 -8.192686 7.463010 
1 1 1    7   46   26 o   15.661   4.0263   3.0610   1.1487   2.1535   2.0644   4.1994   2.5897   13.791   5.3016   17.531   6.0612 -3.740909 8.052632 
1 1 1    7   47    0 o   14.229   4.6207   2.0859   1.5022   2.0859   1.5022  ?   ?    14.229   4.6207  ?   ?       ?      ? 
1 1 1    7   47    1 o   16.204   4.5171   1.2919   1.6726   3.7448   3.1427  -1.4991   3.5758   18.996   6.6665   13.412   6.0970 5.583165 9.034138 
1 1 1    7   47    2 o   47.752   2.3099   22.057   1.0961   20.592   1.4653   26.407   4.3499   45.236   1.6197   50.269   4.3267 -5.033497 4.619892 
1 1 1    7   47    3 o   11.069   3.5233   0.2285   0.5779   0.4854   0.6820  -1.1981   3.7878   8.0835   3.0646   14.054   6.3453 -5.970563 7.046580 
1 1 1    7   47    4 o   36.403   3.3075   14.137   0.9099   14.153   1.1489   14.076   4.3745   37.508   1.5316   35.297   6.4352 2.210762 6.614913 
1 1 1    7   47    5 o   18.911   4.0039   3.4213   0.8204   3.0720   1.0445   4.7002   3.8246   17.041   3.1828   20.781   7.3482 -3.740278 8.007838 
1 1 1    7   47    6 o   28.915   3.2079   8.2401   0.8785   7.4619   1.1643   10.632   3.5789   27.144   2.1447   30.686   6.0467 -3.542278 6.415814 
1 1 1    7   47    7 o   16.195   3.6684   2.5163   0.8318   3.1304   1.0752   0.4178   3.6741   17.179   3.2477   15.211   6.5789 1.968311 7.336860 
1 1 1    7   47    8 o   37.138   3.0599   13.137   1.0485   11.843   1.3548   17.569   4.6387   34.223   1.9793   40.052   5.7909 -5.828865 6.119766 
1 1 1    7   47    9 o   11.397   3.6677  -0.2052   0.9022   0.0614   1.1919  -1.0353   3.7110   8.8948   3.7943   13.900   6.2779 -5.005191 7.335481 
1 1 1    7   47   10 o   15.090   4.0674   1.7904   0.9859   2.1627   1.2964   0.6083   4.1165   14.189   4.2430   15.991   6.9405 -1.801597 8.134744 
1 1 1    7   47   11 o   14.400   3.8636   1.4804   0.9817   2.2794   1.3087  -0.9185   3.9291   14.507   4.2437   14.294   6.4577 0.2123175 7.727273 
1 1 1    7   47   12 o   19.955   4.2382   4.1850   1.0391   4.8783   1.2810   1.2073   5.5019   21.766   2.9427   18.144   7.9491 3.622290 8.476323 
1 1 1    7   47   13 o   29.332   3.8566   8.2978   1.1416   6.5649   1.5176   13.560   4.6080   25.210   3.0099   33.455   7.1017 -8.244972 7.713200 
1 1 1    7   47   14 o   15.673   4.3102   1.7433   1.2909   2.8385   1.7418  -1.3916   4.9859   15.976   4.9471   15.370   7.0595 0.6057138 8.620366 
1 1 1    7   47   15 o   20.384   3.9516   4.7894   1.2301   6.4850   1.6466  -0.2181   4.8630   24.892   3.3074   15.876   7.1777 9.015756 7.903103 
1 1 1    7   47   16 o   13.026   4.3129  -0.9629   1.5189  -1.3855   2.1750   0.0154   5.0350   9.9150   4.5963   16.137   7.2992 -6.222323 8.625787 
1 1 1    7   47   17 o   22.295   4.0628   6.3092   1.1775   7.6739   1.5360   1.8278   5.0442   27.184   2.8251   17.405   7.6186 9.779091 8.125545 
1 1 1    7   47   18 o   14.994   4.6160   0.5501   0.9666  -0.8970   1.1796   7.1147   5.3514   7.2719   3.3764   22.715   8.5925 -15.44350 9.232096 
1 1 1    7   47   19 o   18.386   4.6274   3.6542   1.1844   3.5144   1.5084   4.1656   5.5142   17.532   4.3233   19.240   8.1829 -1.708426 9.254750 
1 1 1    7   47   20 o   22.875   4.9503   6.1479   1.3688   4.7063   1.8371   10.362   5.3699   20.093   4.6582   25.658   8.7362 -5.564423 9.900538 
1 1 1    7   47   21 o   14.875   4.4700   1.5563   1.4125   2.1658   1.8862  -0.2611   5.6248   14.079   5.1420   15.671   7.3133 -1.591728 8.940072 
1 1 1    7   47   22 o   14.921   4.7624   1.3156   1.3755  -0.1106   1.8002   5.9351   5.8307   10.069   4.4675   19.773   8.4120 -9.703031 9.524726 
1 1 1    7   47   23 o   16.409   4.8266   2.8495   1.3899   2.3439   1.8002   4.5619   6.0979   14.248   5.0410   18.569   8.2325 -4.320702 9.653222 
1 1 1    7   47   24 f   25.568   2.9558   8.4141   1.2465   17.320   2.4852  -0.5468   2.5006   40.118   3.0974   11.018   5.0351 29.09959 5.911530 
1 1 1    7   47   25 o   9.8373   2.8374  -0.1270   0.7380  -2.0705   1.4776   1.8125   1.4746   6.9808   3.3845   12.694   4.5551 -5.712960 5.674849 
1 1 1    7   48    0 o   14.992   5.2606   2.2364   1.9569   2.2364   1.9569  ?   ?    14.992   5.2606  ?   ?       ?      ? 
1 1 1    7   48    1 o   52.705   2.1333   28.133   2.2487   28.133   2.2487  ?   ?    52.705   2.1333  ?   ?       ?      ? 
1 1 1    7   48    2 o   15.921   4.6172   1.1076   1.6886  -0.8356   3.0198   3.5727   3.8308   12.718   5.7075   19.125   7.2594 -6.406283 9.234443 
1 1 1    7   48    3 o   23.214   4.1070   4.0095   0.6404   3.0167   0.7404   10.374   4.7462   17.257   2.1451   29.170   7.9289 -11.91308 8.213911 
1 1 1    7   48    4 o   23.121   3.8047   5.2815   0.6998   4.9183   0.8540   6.9304   3.8769   22.060   1.9356   24.182   7.3590 -2.121643 7.609334 
1 1 1    7   48    5 o   26.204   4.0980   6.9559   0.8401   6.5096   1.0291   8.9395   4.5742   25.363   2.0288   27.045   7.9410 -1.681921 8.196058 
1 1 1    7   48    6 o   13.040   4.0188   0.6824   0.7970   0.8049   0.9677   0.1106   4.5189   9.8672   3.6711   16.213   7.1502 -6.345634 8.037536 
1 1 1    7   48    7 o   16.501   4.0708   2.4288   0.8364   1.9661   1.0813   4.0090   3.6925   13.522   3.8265   19.481   7.1865 -5.959086 8.141683 
1 1 1    7   48    8 o   36.750   2.9166   13.295   0.9885   12.396   1.2872   16.272   4.2609   35.017   1.8379   38.483   5.5360 -3.465958 5.833126 
1 1 1    7   48    9 o   35.799   3.0944   12.387   1.1003   10.995   1.4592   16.656   4.4728   32.889   2.2184   38.709   5.7775 -5.820324 6.188759 
1 1 1    7   48   10 o   26.336   4.0191   6.7497   1.0871   5.3545   1.4438   11.001   4.3991   22.744   3.1740   29.928   7.3850 -7.183935 8.038199 
1 1 1    7   48   11 f   16.450   4.4651   2.2869   1.0453   1.6435   1.3670   4.3776   4.4421   12.780   4.4052   20.119   7.7680 -7.338799 8.930182 
1 1 1    7   48   12 o   13.063   3.8906   0.8762   0.8904   1.1950   1.1366  -0.2765   4.1103   11.227   4.0022   14.899   6.6731 -3.671417 7.781248 
1 1 1    7   48   13 o   18.645   4.6876   3.3129   1.0564   2.5774   1.3332   6.1194   5.0872   15.236   4.2287   22.055   8.3674 -6.818722 9.375257 
1 1 1    7   48   14 o   14.887   4.1908   1.1151   1.1847   2.5283   1.4838  -4.4820   5.8767   15.069   4.5460   14.704   7.0416 0.3651943 8.381574 
1 1 1    7   48   15 o   12.095   4.2186  -2.3455   1.4077  -2.9676   1.8708  -0.4547   5.6863   7.7411   3.7694   16.449   7.5483 -8.707563 8.437113 
1 1 1    7   48   16 o   13.322   4.0977   0.3331   1.2028   1.4131   1.5698  -3.2072   5.1456   12.416   4.6645   14.228   6.7383 -1.811945 8.195303 
1 1 1    7   48   17 o   21.037   4.4567   3.6155   1.2071   0.3656   1.6067   13.434   4.8538   10.472   4.4338   31.601   7.7323 -21.12924 8.913329 
1 1 1    7   48   18 o   18.694   4.3039   3.9780   1.3040   4.9705   1.7295   0.9370   5.2992   20.917   4.2820   16.471   7.4672 4.445980 8.607768 
1 1 1    7   48   19 o   18.375   5.0089   3.6407   1.3695   2.2026   1.8278   7.9380   5.4620   14.187   5.0735   22.563   8.6380 -8.376459 10.01774 
1 1 1    7   48   20 o   19.122   4.1390   4.5386   1.3580   5.9566   1.9169   1.0936   4.6571   22.702   4.3781   15.542   7.0255 7.160112 8.278039 
1 1 1    7   48   21 o   14.080   5.2372   2.1688   1.9692   2.1688   1.9692  ?   ?    14.080   5.2372  ?   ?       ?      ? 
1 1 1    7   48   22 o   27.403   3.6602   8.2698   2.0060   8.2698   2.0060  ?   ?    27.403   3.6602  ?   ?       ?      ? 
1 1 1    7   48   23 o   20.003   5.0427   4.4871   1.2670   2.0306   1.6435   12.752   5.5296   13.389   4.8086   26.617   8.8652 -13.22779 10.08534 
1 1 1    7   48   24 o   16.585   4.5886   3.3924   1.4062   3.4529   1.8893   3.2164   5.4989   16.460   5.1634   16.710   7.5868 -0.2499599 9.177163 
1 1 1    7   49    0 o   56.219   2.1338   32.047   2.3992   32.047   2.3992  ?   ?    56.219   2.1338  ?   ?       ?      ? 
1 1 1    7   49    1 o   19.662   4.9145   4.3069   1.9292   4.3069   1.9292  ?   ?    19.662   4.9145  ?   ?       ?      ? 
1 1 1    7   49    2 o   20.837   5.1998   4.6301   1.9213   2.5221   3.4130   7.3451   4.3960   17.151   6.7648   24.522   7.8987 -7.370409 10.39963 
1 1 1    7   49    3 o   16.484   4.0145   1.9758   0.5517   1.4838   0.6390   5.0842   4.0366   11.811   2.7532   21.157   7.5422 -9.346269 8.028981 
1 1 1    7   49    4 f   13.112   3.9573   0.8768   0.6502   0.6943   0.7711   1.8586   4.1472   8.9978   3.2875   17.227   7.1995 -8.229095 7.914599 
1 1 1    7   49    5 o   14.576   4.2395   1.3184   0.7426   0.9431   0.8878   3.2379   4.5404   10.053   3.5418   19.098   7.7039 -9.044983 8.479043 
1 1 1    7   49    6 o   13.721   3.6467   0.8462   0.8388   2.1934   1.0045  -5.9720   5.0842   14.238   3.5387   13.204   6.3774 1.033810 7.293388 
1 1 1    7   49    7 o   19.630   4.1166   3.8675   0.9237   3.3239   1.2134   5.6003   3.8676   17.557   3.5798   21.703   7.4142 -4.145998 8.233197 
1 1 1    7   49    8 o   14.606   4.3261   1.0738   1.2014   0.0829   1.7050   3.4376   4.0673   10.459   4.5022   18.752   7.3885 -8.292910 8.652125 
1 1 1    7   49    9 o   30.704   4.1022   10.739   1.0401   10.743   1.3332   10.724   4.7309   32.518   2.0500   28.890   7.9442 3.628119 8.204472 
1 1 1    7   49   10 o   15.378   4.7064   1.3365   1.0975   0.7004   1.3640   3.9567   5.6187   10.573   4.2400   20.182   8.4039 -9.609842 9.412872 
1 1 1    7   49   11 o   21.686   4.2340   5.1854   1.1162   4.8937   1.5206   5.9904   4.1963   21.559   3.5267   21.813   7.6986 -0.2537384 8.467902 
1 1 1    7   49   12 o   18.455   4.4702   3.6560   1.2068   3.6495   1.6404   3.6741   4.5650   17.960   4.5576   18.950   7.6914 -0.9896431 8.940369 
1 1 1    7   49   13 o   18.255   4.9000   2.7565   1.1099   1.1674   1.3947   8.9487   5.4344   11.564   4.3830   24.946   8.7653 -13.38230 9.800055 
1 1 1    7   49   14 o   11.551   3.8715  -1.4853   1.3257  -0.6328   1.8493  -3.6434   4.6817   9.7922   4.4267   13.310   6.3528 -3.518225 7.743022 
1 1 1    7   49   15 o   15.417   4.6833   1.4465   1.3534   0.3502   1.8432   4.4759   5.0934   11.059   4.7180   19.776   8.0916 -8.716555 9.366596 
1 1 1    7   49   16 o   20.209   3.9303   4.8405   1.3186   6.8045   1.7971  -0.5714   4.9521   25.210   3.5643   15.208   7.0061 10.00141 7.860631 
1 1 1    7   49   17 o   30.058   4.3634   9.7335   1.3325   7.7691   1.7787   15.600   5.3115   27.015   3.2920   33.101   8.0821 -6.086185 8.726884 
1 1 1    7   49   18 o   15.712   4.2330   1.8741   1.3841   3.5574   1.8463  -3.1672   5.5296   17.237   5.0399   14.186   6.8025 3.051286 8.466089 
1 1 1    7   49   19 o   15.226   4.2425   1.7747   1.4064   3.3147   1.9016  -2.5989   5.4006   16.448   5.1843   14.004   6.7169 2.443827 8.484924 
1 1 1    7   49   20 o   17.997   4.4664   3.8859   1.2917   4.0643   1.7633   3.3976   4.8292   18.451   4.7510   17.544   7.5646 0.9069614 8.932755 
1 1 1    7   49   21 f   9.3720   4.3039  -0.7588   1.8524  -0.7588   1.8524  ?   ?    9.3720   4.3039  ?   ?       ?      ? 
1 1 1    7   49   22 o   10.379   4.7164  -0.4209   2.1350  -0.4209   2.1350  ?   ?    10.379   4.7164  ?   ?       ?      ? 
1 1 1    7   49   23 o   14.022   5.2198   2.3286   1.9569   2.3286   1.9569  ?   ?    14.022   5.2198  ?   ?       ?      ? 
1 1 1    7   50    0 o   11.745   4.8334   0.6851   1.8278   0.6851   1.8278  ?   ?    11.745   4.8334  ?   ?       ?      ? 
1 1 1    7   50    1 o   26.261   4.1177   7.3021   2.1627   7.3021   2.1627  ?   ?    26.261   4.1177  ?   ?       ?      ? 
1 1 1    7   50    2 o   27.637   3.7514   8.0148   2.0736   8.0148   2.0736  ?   ?    27.637   3.7514  ?   ?       ?      ? 
1 1 1    7   50    3 o   17.641   3.3122   3.7170   0.5401   4.4329   0.6267  -0.7465   3.9076   20.971   1.4941   14.310   6.4536 6.661781 6.624330 
1 1 1    7   50    4 o   14.319   4.1965   1.2966   0.7576   1.2503   0.8970   1.5483   4.8753   11.033   3.5694   17.606   7.5961 -6.573395 8.392977 
1 1 1    7   50    5 o   14.001   4.3133   0.3839   1.2756  -0.7158   1.8217   2.9522   4.2547   9.7176   4.3932   18.285   7.4242 -8.567468 8.626670 
1 1 1    7   50    6 o   11.660   3.9074  -1.5433   1.2778  -0.3625   1.7050  -5.0749   5.0995   9.8074   4.3499   13.512   6.4923 -3.705089 7.814867 
1 1 1    7   50    7 o   18.521   4.3596   2.9273   0.8819   1.6773   1.1121   7.7169   4.2609   12.557   3.9655   24.485   7.7652 -11.92770 8.719172 
1 1 1    7   50    8 o   31.932   4.0653   10.492   1.0892   9.4280   1.3824   14.445   5.1364   30.376   2.2755   33.489   7.8057 -3.113173 8.130614 
1 1 1    7   50    9 o   15.084   4.3690   1.6804   0.9988   1.1796   1.2810   3.4529   4.5343   11.421   4.2289   18.746   7.6465 -7.324507 8.737976 
1 1 1    7   50   10 o   15.998   4.2240   2.3082   0.9695   2.4361   1.2227   1.8186   4.6817   14.815   4.0232   17.180   7.4285 -2.365758 8.447986 
1 1 1    7   50   11 o   19.157   4.6616   3.4520   1.1347   1.6988   1.5022   8.8658   4.6387   12.945   4.6024   25.369   8.1080 -12.42444 9.323167 
1 1 1    7   50   12 o   37.105   3.1577   12.390   1.2628   8.6815   1.6804   23.605   5.0811   28.890   2.9083   45.320   5.6058 -16.43025 6.315309 
1 1 1    7   50   13 o   18.103   4.4422   3.4586   1.1819   3.7202   1.5391   2.5928   5.0934   18.159   4.2990   18.047   7.7750 0.1117172 8.884342 
1 1 1    7   50   14 o   14.963   4.6685   0.5828   1.4530  -1.3271   2.0214   5.4651   5.1671   9.4631   4.4038   20.462   8.2331 -10.99891 9.336904 
1 1 1    7   50   15 o   34.941   4.3312   14.113   1.5231   12.985   2.0982   17.099   5.5572   35.127   2.9865   34.754   8.1312 0.3730812 8.662354 
1 1 1    7   50   16 o   22.291   4.6764   6.1596   1.3566   6.0918   1.7787   6.3775   5.7170   23.681   3.7554   20.901   8.5657 2.780693 9.352818 
1 1 1    7   50   17 o   14.448   4.5984   1.2333   1.2556   0.4024   1.6189   4.1042   5.5941   10.400   4.4288   18.497   8.0603 -8.096848 9.196866 
1 1 1    7   50   18 o   13.189   4.9791   1.8125   1.7940   1.8125   1.7940  ?   ?    13.189   4.9791  ?   ?       ?      ? 
1 1 1    7   50   19 o   26.727   3.8792   7.9042   2.0736   7.9042   2.0736  ?   ?    26.727   3.8792  ?   ?       ?      ? 
1 1 1    7   50   20 o   18.650   4.1788   4.4096   1.4217   5.9382   2.0091   0.7096   4.8630   22.255   4.6635   15.045   6.9354 7.209856 8.357560 
1 1 1    7   50   21 o   10.923   4.8521   0.0829   2.1320   0.0829   2.1320  ?   ?    10.923   4.8521  ?   ?       ?      ? 
1 1 1    7   50   22 o   9.7736   4.3303   0.0307   1.6835   0.0307   1.6835  ?   ?    9.7736   4.3303  ?   ?       ?      ? 
1 1 1    7   51    0 o   39.262   2.7503   15.882   2.1596   15.882   2.1596  ?   ?    39.262   2.7503  ?   ?       ?      ? 
1 1 1    7   51    1 o   6.7733   3.1962  -1.2257   1.1459  -1.2257   1.1459  ?   ?    6.7733   3.1962  ?   ?       ?      ? 
1 1 1    7   51    2 o   22.704   4.9541   5.8491   2.1873   5.8491   2.1873  ?   ?    22.704   4.9541  ?   ?       ?      ? 
1 1 1    7   51    3 o   19.803   5.3859   3.8700   2.2325   0.7465   4.1656   7.4772   4.8107   15.782   6.9156   23.823   8.2588 -8.040975 10.77188 
1 1 1    7   51    4 o   20.781   3.8316   2.9209   0.6518   1.3240   0.7741   11.431   4.1257   11.140   3.2656   30.423   6.9327 -19.28358 7.663288 
1 1 1    7   51    5 f   17.501   3.3932   3.3514   0.7961   4.6725   0.9677  -2.7802   4.4913   21.381   2.2629   13.620   6.3979 7.761391 6.786302 
1 1 1    7   51    6 o   13.879   4.5471  -0.5191   1.6153  -0.9830   2.2856   0.5990   5.5081   10.610   4.8369   17.147   7.7013 -6.536779 9.094244 
1 1 1    7   51    7 o   12.792   3.8580   0.7927   0.8814   1.1336   1.1182  -0.4762   4.1626   10.978   3.9640   14.605   6.6198 -3.626660 7.715917 
1 1 1    7   51    8 o   16.063   3.5964   2.3738   0.9806   3.8277   1.2657  -2.6266   4.3530   18.766   3.5025   13.360   6.2825 5.405354 7.192874 
1 1 1    7   51    9 o   21.292   4.7008   4.7272   1.1075   3.7693   1.4100   8.2330   5.1610   18.432   3.9401   24.151   8.5363 -5.719082 9.401694 
1 1 1    7   51   10 o   17.420   4.8415   2.3660   1.1497   0.8049   1.4684   7.9964   5.2961   10.965   4.3985   23.875   8.6263 -12.90994 9.682943 
1 1 1    7   51   11 o   18.973   4.3965   3.9389   1.1105   4.0427   1.4254   3.5727   5.0258   19.123   3.8622   18.823   7.8993 0.2995625 8.792910 
1 1 1    7   51   12 o   13.855   4.2151   1.1854   1.0701   1.1244   1.3916   1.3885   4.6326   11.380   4.3591   16.330   7.2157 -4.949783 8.430134 
1 1 1    7   51   13 o   13.150   4.2472   0.2346   1.3102   0.2273   1.7756   0.2550   4.9981   10.606   4.5803   15.693   7.1538 -5.086992 8.494435 
1 1 1    7   51   14 o   12.841   4.0066  -0.1265   1.2442   1.4531   1.5944  -5.7385   5.6648   12.359   4.6857   13.324   6.5005 -0.9645863 8.013199 
1 1 1    7   51   15 o   24.213   4.8793   6.6143   1.3380   4.4237   1.7879   13.130   5.3176   19.375   4.6633   29.051   8.5723 -9.675488 9.758576 
1 1 1    7   51   16 o   21.924   4.8628   6.1780   1.3775   5.8122   1.7326   7.5971   6.7215   22.959   3.7733   20.889   8.9638 2.069542 9.725604 
1 1 1    7   51   17 o   17.423   4.8383   3.6434   1.7449   3.6434   1.7449  ?   ?    17.423   4.8383  ?   ?       ?      ? 
1 1 1    7   51   18 o   18.200   5.4032   4.1963   2.1074   4.1963   2.1074  ?   ?    18.200   5.4032  ?   ?       ?      ? 
1 1 1    7   51   19 o   17.134   5.4154   3.7417   2.0736   3.7417   2.0736  ?   ?    17.134   5.4154  ?   ?       ?      ? 
1 1 1    7   51   20 o   9.7067   4.5636  -1.4653   2.2948  -1.4653   2.2948  ?   ?    9.7067   4.5636  ?   ?       ?      ? 
1 1 1    7   52    0 o   10.801   4.4057   0.6636   1.5053   0.6636   1.5053  ?   ?    10.801   4.4057  ?   ?       ?      ? 
1 1 1    7   52    1 o   21.808   4.8836   5.4405   2.0767   5.4405   2.0767  ?   ?    21.808   4.8836  ?   ?       ?      ? 
1 1 1    7   52    2 o   21.536   4.9629   5.3330   2.0951   5.3330   2.0951  ?   ?    21.536   4.9629  ?   ?       ?      ? 
1 1 1    7   52    3 o   8.7610   4.1194  -1.6835   1.8708  -1.6835   1.8708  ?   ?    8.7610   4.1194  ?   ?       ?      ? 
1 1 1    7   52    4 o   11.961   4.0244  -1.4830   1.4048  -1.4684   1.9999  -1.5176   4.7217   9.3278   4.3560   14.595   6.7681 -5.266785 8.048721 
1 1 1    7   52    5 o   21.482   4.3176   4.3638   0.8323   3.5082   1.0107   8.3558   4.7155   18.399   2.7466   24.565   8.1866 -6.166304 8.635102 
1 1 1    7   52    6 o   16.946   4.5344   2.5964   0.9601   2.1320   1.1827   4.5988   5.0995   13.886   4.0254   20.007   8.1263 -6.121037 9.068704 
1 1 1    7   52    7 o   15.640   4.0893   2.2121   0.9989   2.6173   1.2872   0.8079   4.4605   15.302   4.1157   15.977   7.0676 -0.6758118 8.178633 
1 1 1    7   52    8 o   18.181   4.1305   3.5780   1.0318   3.9936   1.3240   2.1105   4.6756   19.123   3.5941   17.238   7.4382 1.884411 8.261045 
1 1 1    7   52    9 o   19.423   4.6335   3.2607   1.0581   1.1889   1.3548   10.651   4.8323   11.481   4.3291   27.364   8.1937 -15.88302 9.267011 
1 1 1    7   52   10 o   15.547   4.4369   2.0447   1.1999   2.3624   1.5421   0.9308   5.4067   14.469   4.6801   16.624   7.5393 -2.155331 8.873779 
1 1 1    7   52   11 o   15.693   4.5439   2.2029   1.1353   1.7940   1.4561   3.6495   5.1517   12.972   4.5392   18.415   7.8729 -5.442405 9.087732 
1 1 1    7   52   12 o   14.769   4.6898   0.5237   1.2922  -1.3087   1.6865   6.5280   5.5265   8.4637   3.9656   21.074   8.5001 -12.61039 9.379606 
1 1 1    7   52   13 f   18.381   4.7654   3.7506   1.2524   3.6895   1.5452   4.0120   6.6079   17.821   4.3643   18.941   8.4729 -1.120787 9.530884 
1 1 1    7   52   14 o   18.907   4.2045   4.1472   1.5483   4.1472   1.5483  ?   ?    18.907   4.2045  ?   ?       ?      ? 
1 1 1    7   52   15 o   10.959   4.8713  -0.0645   2.1535  -0.0645   2.1535  ?   ?    10.959   4.8713  ?   ?       ?      ? 
1 1 1    7   52   16 o   15.058   4.6407   1.6536   1.6021   2.1043   2.1750   0.3932   6.0826   14.059   5.4340   16.056   7.5244 -1.997437 9.281453 
1 1 1    7   52   17 o   12.519   4.0268  -0.2502   1.3650   1.1459   1.7971  -4.6602   5.6771   11.842   4.8194   13.196   6.4524 -1.353715 8.053558 
1 1 1    7   52   18 o   10.262   4.6544  -0.3717   2.0613  -0.3717   2.0613  ?   ?    10.262   4.6544  ?   ?       ?      ? 
1 1 1    7   52   19 o   10.310   4.7941  -0.9492   2.3900  -0.9492   2.3900  ?   ?    10.310   4.7941  ?   ?       ?      ? 
1 1 1    7   53    0 o   27.659   4.0928   8.2575   2.2641   8.2575   2.2641  ?   ?    27.659   4.0928  ?   ?       ?      ? 
1 1 1    7   53    1 o   39.763   3.0130   16.494   2.3962   16.494   2.3962  ?   ?    39.763   3.0130  ?   ?       ?      ? 
1 1 1    7   53    2 f   19.636   5.2145   4.5128   2.0828   4.5128   2.0828  ?   ?    19.636   5.2145  ?   ?       ?      ? 
1 1 1    7   53    3 o   20.575   5.1145   4.9398   2.0982   4.9398   2.0982  ?   ?    20.575   5.1145  ?   ?       ?      ? 
1 1 1    7   53    4 o   17.450   5.1199   2.6447   2.1175   3.7601   3.6741   1.1274   4.9981   18.213   7.0579   16.686   7.4190 1.527313 10.23990 
1 1 1    7   53    5 o   11.076   3.8358  -2.2431   1.3108  -2.3992   1.8186  -1.8401   4.6940   7.9646   3.8390   14.188   6.6420 -6.223597 7.671608 
1 1 1    7   53    6 o   15.168   4.7513   1.1276   1.3304  -0.1720   1.7480   5.2685   5.5695   10.022   4.4300   20.313   8.4068 -10.29069 9.502574 
1 1 1    7   53    7 o   17.279   4.3321   3.0742   1.0156   3.1457   1.2626   2.7802   5.1917   16.747   3.8481   17.810   7.7629 -1.062366 8.664287 
1 1 1    7   53    8 o   18.838   3.5211   4.1515   1.0823   6.0979   1.4316  -1.8801   4.4360   24.074   2.9732   13.603   6.3837 10.47148 7.042160 
1 1 1    7   53    9 o   14.652   4.6076   1.3092   1.0880   0.5530   1.3486   4.4667   5.6310   10.062   4.1482   19.241   8.2287 -9.178902 9.215178 
1 1 1    7   53   10 o   11.280   3.8550  -1.6767   1.3405  -1.2042   1.8493  -2.9215   4.8722   9.0371   4.2081   13.523   6.4604 -4.485409 7.710064 
1 1 1    7   53   11 o   16.342   4.6967   2.6871   1.2554   2.2856   1.6159   4.0858   5.6279   14.156   4.7923   18.527   8.0790 -4.371511 9.393404 
1 1 1    7   53   12 o   11.760   3.6621   0.4694   1.0474   0.3871   1.5852   0.6298   3.0874   10.245   4.3731   13.276   5.8753 -3.031177 7.324176 
1 1 1    7   53   13 f   20.923   4.9804   5.6749   1.4822   4.7647   2.0490   8.0548   5.3576   19.738   5.1404   22.109   8.5321 -2.370586 9.960896 
1 1 1    7   53   14 o   13.744   4.4335   0.7913   1.3571   0.8694   1.7603   0.5284   5.9259   11.416   4.7256   16.073   7.5029 -4.656405 8.867064 
1 1 1    7   53   15 o   8.9086   4.0565  -0.5560   1.5974  -0.5560   1.5974  ?   ?    8.9086   4.0565  ?   ?       ?      ? 
1 1 1    7   53   16 o   9.6169   4.1659   0.2028   1.4776   0.2028   1.4776  ?   ?    9.6169   4.1659  ?   ?       ?      ? 
1 1 1    7   53   17 o   13.512   4.9445   2.0920   1.7449   2.0920   1.7449  ?   ?    13.512   4.9445  ?   ?       ?      ? 
1 1 1    7   54    0 o   17.067   5.5717   3.4806   2.1842   3.4806   2.1842  ?   ?    17.067   5.5717  ?   ?       ?      ? 
1 1 1    7   54    1 o   16.931   5.5560   3.4191   2.1719   3.4191   2.1719  ?   ?    16.931   5.5560  ?   ?       ?      ? 
1 1 1    7   54    2 o   25.296   4.6160   7.3390   2.2487   7.3390   2.2487  ?   ?    25.296   4.6160  ?   ?       ?      ? 
1 1 1    7   54    3 o   15.795   5.2655   2.9061   1.9507   2.9061   1.9507  ?   ?    15.795   5.2655  ?   ?       ?      ? 
1 1 1    7   54    4 o   8.9417   4.1909  -1.4377   1.8893  -1.4377   1.8893  ?   ?    8.9417   4.1909  ?   ?       ?      ? 
1 1 1    7   54    5 o   18.663   4.5428   3.0465   0.7400   2.1627   0.8632   8.3528   5.1825   14.040   3.1518   23.285   8.5213 -9.245223 9.085529 
1 1 1    7   54    6 o   15.720   4.9519   0.7593   1.4259  -1.5575   1.8616   8.3405   6.0918   8.7379   4.1088   22.703   9.0114 -13.96512 9.903892 
1 1 1    7   54    7 o   20.841   3.6816   5.7600   1.0271   7.4465   1.2810  -1.0629   5.1825   26.811   2.3890   14.871   6.9648 11.93934 7.363182 
1 1 1    7   54    8 o   21.686   3.7883   6.3785   1.1326   8.0701   1.4807   0.8755   4.8169   27.760   2.6670   15.612   7.0916 12.14783 7.576511 
1 1 1    7   54    9 o   14.487   4.3622   2.4453   1.3670   2.4453   1.3670  ?   ?    14.487   4.3622  ?   ?       ?      ? 
1 1 1    7   54   10 o   11.664   4.7018   1.0875   1.6896   1.0875   1.6896  ?   ?    11.664   4.7018  ?   ?       ?      ? 
1 1 1    7   54   11 o   16.297   4.2439   2.8091   1.2809   3.6188   1.7664   0.6728   4.6602   17.341   4.8852   15.253   6.9409 2.087978 8.487719 
1 1 1    7   54   12 o   20.490   4.9815   5.1179   2.0244   5.1179   2.0244  ?   ?    20.490   4.9815  ?   ?       ?      ? 
1 1 1    7   54   13 o   11.002   3.5136  -0.2648   1.1615  -0.8387   2.6358   0.1874   2.0767   11.024   5.0911   10.979   4.8440 0.4495716E-01 7.027297 
1 1 1    7   54   14 o   12.010   5.3097   0.3994   2.5129   0.3994   2.5129  ?   ?    12.010   5.3097  ?   ?       ?      ? 
1 1 1    7   54   15 o   11.159   5.2277  -1.2380   2.9276  -1.2380   2.9276  ?   ?    11.159   5.2277  ?   ?       ?      ? 
1 1 1    7   54   16 o   10.962   4.9594  -0.0983   2.3255  -0.0983   2.3255  ?   ?    10.962   4.9594  ?   ?       ?      ? 
1 1 1    7   55    0 o   9.4284   4.2818  -0.5898   1.7541  -0.5898   1.7541  ?   ?    9.4284   4.2818  ?   ?       ?      ? 
1 1 1    7   55    1 o   20.936   5.0477   5.2593   2.0920   5.2593   2.0920  ?   ?    20.936   5.0477  ?   ?       ?      ? 
1 1 1    7   55    2 o   13.703   5.3628   1.8309   2.1320   1.8309   2.1320  ?   ?    13.703   5.3628  ?   ?       ?      ? 
1 1 1    7   55    3 o   9.2547   4.1981  -0.5345   1.6773  -0.5345   1.6773  ?   ?    9.2547   4.1981  ?   ?       ?      ? 
1 1 1    7   55    4 o   20.152   5.6987   5.1517   2.3992   5.1517   2.3992  ?   ?    20.152   5.6987  ?   ?       ?      ? 
1 1 1    7   55    5 o   11.730   4.6978   1.1397   1.6712   1.1397   1.6712  ?   ?    11.730   4.6978  ?   ?       ?      ? 
1 1 1    7   55    6 o   15.922   3.3733   2.8293   1.0414   2.8293   1.0414  ?   ?    15.922   3.3733  ?   ?       ?      ? 
1 1 1    7   55    7 o   22.555   4.1435   5.7342   0.9724   4.9398   1.2626   8.3958   4.2301   21.589   2.9242   23.522   7.7539 -1.933756 8.286958 
1 1 1    7   55    8 o   14.110   3.8816   1.0236   1.2313   2.9215   1.6527  -4.5220   4.8292   15.678   4.8117   12.541   6.0922 3.137403 7.763178 
1 1 1    7   55    9 o   12.788   4.0905   0.2118   1.3322   0.8878   1.8217  -1.6282   4.9582   11.562   4.7979   14.014   6.6263 -2.451354 8.180984 
1 1 1    7   55   10 o   10.407   4.4952   0.3348   1.7111   0.3348   1.7111  ?   ?    10.407   4.4952  ?   ?       ?      ? 
1 1 1    7   55   11 o   10.338   4.7842  -0.9370   2.3439  -0.9370   2.3439  ?   ?    10.338   4.7842  ?   ?       ?      ? 
1 1 1    7   55   12 o   11.361   5.1339  -0.1536   2.4852  -0.1536   2.4852  ?   ?    11.361   5.1339  ?   ?       ?      ? 
1 1 1    7   55   13 o   12.424   3.2896   1.0933   0.9213   2.9860   1.7265  -1.0721   1.9753   15.538   4.9445   9.3090   4.3403 6.229233 6.579175 
1 1 1    7   55   14 o   11.090   3.4654   0.1917   1.0911   0.9523   2.0828  -0.6451   2.2917   11.824   5.0290   10.356   4.7690 1.468216 6.930715 
1 1 1    7   56    0 o   10.404   4.6042  -0.0430   1.8954  -0.0430   1.8954  ?   ?    10.404   4.6042  ?   ?       ?      ? 
1 1 1    7   56    1 o   13.925   5.2996   2.0521   2.0459   2.0521   2.0459  ?   ?    13.925   5.2996  ?   ?       ?      ? 
1 1 1    7   56    2 o   8.8974   4.1696  -1.3425   1.8678  -1.3425   1.8678  ?   ?    8.8974   4.1696  ?   ?       ?      ? 
1 1 1    7   56    3 o   11.902   5.1364   0.5652   2.2303   0.5652   2.2303  ?   ?    11.902   5.1364  ?   ?       ?      ? 
1 1 1    7   56    4 o   16.135   6.1231   3.0935   2.7249   3.0935   2.7249  ?   ?    16.135   6.1231  ?   ?       ?      ? 
1 1 1    7   56    5 o   14.496   5.5176   2.3224   2.2180   2.3224   2.2180  ?   ?    14.496   5.5176  ?   ?       ?      ? 
1 1 1    7   56    6 o   10.436   4.8408  -1.0537   2.4177  -1.0537   2.4177  ?   ?    10.436   4.8408  ?   ?       ?      ? 
1 1 1    7   56    7 f   9.2541   4.0503   0.0492   1.4254   0.0492   1.4254  ?   ?    9.2541   4.0503  ?   ?       ?      ? 
1 1 1    7   56    8 o   13.523   5.9912   0.8755   3.2225   0.8755   3.2225  ?   ?    13.523   5.9912  ?   ?       ?      ? 
1 1 1    7   56    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   56   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   56   11 f   12.222   4.7062   1.5329   1.6282   1.5329   1.6282  ?   ?    12.222   4.7062  ?   ?       ?      ? 
1 1 1    7   57    0 o   11.874   5.3348   0.0522   2.6450   0.0522   2.6450  ?   ?    11.874   5.3348  ?   ?       ?      ? 
1 1 1    7   57    1 o   12.853   5.2431   1.4684   2.1320   1.4684   2.1320  ?   ?    12.853   5.2431  ?   ?       ?      ? 
1 1 1    7   57    2 o   9.5552   4.3604  -0.6175   1.8678  -0.6175   1.8678  ?   ?    9.5552   4.3604  ?   ?       ?      ? 
1 1 1    7   57    3 o   13.170   5.3510   1.6159   2.2118   1.6159   2.2118  ?   ?    13.170   5.3510  ?   ?       ?      ? 
1 1 1    7   57    4 o   9.2334   4.4501  -2.6173   2.4422  -2.6173   2.4422  ?   ?    9.2334   4.4501  ?   ?       ?      ? 
1 1 1    7   57    5 f   10.374   4.8207  -1.0445   2.4115  -1.0445   2.4115  ?   ?    10.374   4.8207  ?   ?       ?      ? 
1 1 1    7   57    6 o   9.9405   4.4899  -0.3226   1.8985  -0.3226   1.8985  ?   ?    9.9405   4.4899  ?   ?       ?      ? 
1 1 1    7   57    7 o   15.294   6.4520   2.5283   3.3823   2.5283   3.3823  ?   ?    15.294   6.4520  ?   ?       ?      ? 
1 1 1    7   57    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   57    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   58    0 o   18.636   6.4505   4.9213   2.9338   4.9213   2.9338  ?   ?    18.636   6.4505  ?   ?       ?      ? 
1 1 1    7   58    1 o   8.9739   4.1531  -0.8632   1.7664  -0.8632   1.7664  ?   ?    8.9739   4.1531  ?   ?       ?      ? 
1 1 1    7   58    2 o   11.044   4.8751   0.2703   2.1074   0.2703   2.1074  ?   ?    11.044   4.8751  ?   ?       ?      ? 
1 1 1    7   58    3 o   12.769   5.3724   1.3425   2.3347   1.3425   2.3347  ?   ?    12.769   5.3724  ?   ?       ?      ? 
1 1 1    7   58    4 o   13.155   5.5561   1.5084   2.5129   1.5084   2.5129  ?   ?    13.155   5.5561  ?   ?       ?      ? 
1 1 1    8    0    0 f  306.299   3.9902  939.045   24.435  939.045   24.435  939.045   24.435  306.299   3.9902  306.299   3.9902 0.000000 0.000000 
1 1 1    8    0    1 o  159.139   2.5177  253.483   8.0087  253.483   8.0087  253.483   8.0087  159.139   2.5177  159.139   2.5177 0.000000 0.000000 
1 1 1    8    0    2 o  464.421   8.1685  2162.16   75.820  2162.16   75.820  2162.16   75.820  464.421   8.1685  464.421   8.1685 0.000000 0.000000 
1 1 1    8    0    3 o  269.941   3.5076  729.240   18.930  729.240   18.930  729.240   18.930  269.941   3.5076  269.941   3.5076 0.000000 0.000000 
1 1 1    8    0    4 o   32.075   1.1477   10.328   0.7342   10.328   0.7342   10.328   0.7342   32.075   1.1477   32.075   1.1477 0.000000 0.000000 
1 1 1    8    0    5 o  125.369   1.8828  157.289   4.7186  157.289   4.7186  157.289   4.7186  125.369   1.8828  125.369   1.8828 0.000000 0.000000 
1 1 1    8    0    6 o  652.138   10.690  4263.62  139.346  4263.62  139.346  4263.62  139.346  652.138   10.690  652.138   10.690 0.000000 0.000000 
1 1 1    8    0    7 o   22.392   1.5305   5.0842   0.6789   5.0842   0.6789   5.0842   0.6789   22.392   1.5305   22.392   1.5305 0.000000 0.000000 
1 1 1    8    0    8 o  551.747   6.5754  3047.27   72.536  3047.27   72.536  3047.27   72.536  551.747   6.5754  551.747   6.5754 0.000000 0.000000 
1 1 1    8    0    9 o  554.269   9.3949  3078.42  104.079  3078.42  104.079  3078.42  104.079  554.269   9.3949  554.269   9.3949 0.000000 0.000000 
1 1 1    8    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   12 o   82.741   1.7374   68.555   2.8723   68.555   2.8723   68.555   2.8723   82.741   1.7374   82.741   1.7374 0.000000 0.000000 
1 1 1    8    0   13 o  519.367   6.1413  2700.53   63.772  2700.53   63.772  2700.53   63.772  519.367   6.1413  519.367   6.1413 0.000000 0.000000 
1 1 1    8    0   14 o  128.148   1.9572  164.349   5.0135  164.349   5.0135  164.349   5.0135  128.148   1.9572  128.148   1.9572 0.000000 0.000000 
1 1 1    8    0   15 o   49.324   1.6263   24.410   1.6005   24.410   1.6005   24.410   1.6005   49.324   1.6263   49.324   1.6263 0.000000 0.000000 
1 1 1    8    0   16 o  273.903   3.8711  751.119   21.197  751.119   21.197  751.119   21.197  273.903   3.8711  273.903   3.8711 0.000000 0.000000 
1 1 1    8    0   17 o  124.555   2.3449  155.348   5.8368  155.348   5.8368  155.348   5.8368  124.555   2.3449  124.555   2.3449 0.000000 0.000000 
1 1 1    8    0   18 o  268.956   3.5851  724.310   19.277  724.310   19.277  724.310   19.277  268.956   3.5851  268.956   3.5851 0.000000 0.000000 
1 1 1    8    0   19 o  271.993   3.7372  740.920   20.321  740.920   20.321  740.920   20.321  271.993   3.7372  271.993   3.7372 0.000000 0.000000 
1 1 1    8    0   20 o  122.152   2.0963  149.391   5.1179  149.391   5.1179  149.391   5.1179  122.152   2.0963  122.152   2.0963 0.000000 0.000000 
1 1 1    8    0   21 o  150.243   2.5995  226.041   7.8059  226.041   7.8059  226.041   7.8059  150.243   2.5995  150.243   2.5995 0.000000 0.000000 
1 1 1    8    0   22 o   25.910   2.7898   6.9489   1.4162   6.9489   1.4162   6.9489   1.4162   25.910   2.7898   25.910   2.7898 0.000000 0.000000 
1 1 1    8    0   23 o   4.3600   3.1608  -2.3316   1.3517  -2.3316   1.3517  -2.3316   1.3517   4.3600   3.1608   4.3600   3.1608 0.000000 0.000000 
1 1 1    8    0   24 o  256.977   3.6531  661.825   18.767  661.825   18.767  661.825   18.767  256.977   3.6531  256.977   3.6531 0.000000 0.000000 
1 1 1    8    0   25 o  105.608   2.1473  111.747   4.5312  111.747   4.5312  111.747   4.5312  105.608   2.1473  105.608   2.1473 0.000000 0.000000 
1 1 1    8    0   26 o  130.227   2.1917  169.915   5.7047  169.915   5.7047  169.915   5.7047  130.227   2.1917  130.227   2.1917 0.000000 0.000000 
1 1 1    8    0   27 o   8.4290   4.7385   0.9738   1.1950   0.9738   1.1950   0.9738   1.1950   8.4290   4.7385   8.4290   4.7385 0.000000 0.000000 
1 1 1    8    0   28 o   86.165   1.7915   74.425   3.0843   74.425   3.0843   74.425   3.0843   86.165   1.7915   86.165   1.7915 0.000000 0.000000 
1 1 1    8    0   29 o   55.281   2.0315   30.738   2.2395   30.738   2.2395   30.738   2.2395   55.281   2.0315   55.281   2.0315 0.000000 0.000000 
1 1 1    8    0   30 o   83.960   1.8277   70.717   3.0659   70.717   3.0659   70.717   3.0659   83.960   1.8277   83.960   1.8277 0.000000 0.000000 
1 1 1    8    0   31 o  128.564   2.3075  165.962   5.9290  165.962   5.9290  165.962   5.9290  128.564   2.3075  128.564   2.3075 0.000000 0.000000 
1 1 1    8    0   32 o   23.837   2.9274   5.9689   1.3609   5.9689   1.3609   5.9689   1.3609   23.837   2.9274   23.837   2.9274 0.000000 0.000000 
1 1 1    8    0   33 o   5.6837   3.9082  -0.7711   1.3732  -0.7711   1.3732  -0.7711   1.3732   5.6837   3.9082   5.6837   3.9082 0.000000 0.000000 
1 1 1    8    0   34 o   18.624   4.3296   4.0366   1.4008   4.0366   1.4008   4.0366   1.4008   18.624   4.3296   18.624   4.3296 0.000000 0.000000 
1 1 1    8    0   35 o   13.941   6.1243   2.9030   1.7725   2.9030   1.7725   2.9030   1.7725   13.941   6.1243   13.941   6.1243 0.000000 0.000000 
1 1 1    8    0   36 o   4.3977   3.1425  -1.3609   1.1305  -1.3609   1.1305  -1.3609   1.1305   4.3977   3.1425   4.3977   3.1425 0.000000 0.000000 
1 1 1    8    0   37 o   61.290   2.2597   38.074   2.7617   38.074   2.7617   38.074   2.7617   61.290   2.2597   61.290   2.2597 0.000000 0.000000 
1 1 1    8    0   38 o   4.4980   3.2525  -1.9999   1.3486  -1.9999   1.3486  -1.9999   1.3486   4.4980   3.2525   4.4980   3.2525 0.000000 0.000000 
1 1 1    8    0   39 o   21.718   3.9458   5.2746   1.5544   5.2746   1.5544   5.2746   1.5544   21.718   3.9458   21.718   3.9458 0.000000 0.000000 
1 1 1    8    0   40 o   34.804   3.5671   12.939   2.4361   12.939   2.4361   12.939   2.4361   34.804   3.5671   34.804   3.5671 0.000000 0.000000 
1 1 1    8    0   41 o   7.1562   4.4757   0.4884   1.2810   0.4884   1.2810   0.4884   1.2810   7.1562   4.4757   7.1562   4.4757 0.000000 0.000000 
1 1 1    8    0   42 o   7.7481   4.9217   0.5161   1.6159   0.5161   1.6159   0.5161   1.6159   7.7481   4.9217   7.7481   4.9217 0.000000 0.000000 
1 1 1    8    1    0 o   90.898   1.1051   81.534   1.4036   67.301   2.5129   99.542   3.1795   82.033   1.5316   99.764   1.5935 -17.73181 2.210253 
1 1 1    8    1    1 o  285.715   2.6161  817.052   10.567  802.280   21.307  831.587   20.963  283.149   3.7626  288.281   3.6359 -5.131775 5.232294 
1 1 1    8    1    2 o  378.914   3.3213  1436.62   17.777  1417.30   34.440  1457.23   36.741  376.292   4.5763  381.536   4.8149 -5.244415 6.642689 
1 1 1    8    1    3 o  133.444   1.4687  177.874   2.7632  157.130   5.3084  200.396   5.7631  125.340   2.1176  141.549   2.0357 -16.20929 2.937418 
1 1 1    8    1    4 o  218.076   2.1766  475.756   6.7123  481.511   13.431  470.006   13.418  219.395   3.0609  216.757   3.0953 2.637680 4.353124 
1 1 1    8    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1    6 o  604.081   6.0820  3607.04   48.716  3420.55   79.503  3902.14  125.798  584.447   6.8016  623.716   10.085 -39.26868 12.16390 
1 1 1    8    1    7 o  393.868   3.5923  1551.47   19.996  1600.97   41.131  1504.63   38.916  399.975   5.1417  387.761   5.0180 12.21420 7.184551 
1 1 1    8    1    8 o  225.237   2.1722  505.739   6.8955  546.235   14.727  470.083   12.967  233.686   3.1511  216.788   2.9907 16.89764 4.344343 
1 1 1    8    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   12 o  603.282   6.1583  3618.68   49.467  3796.13  125.491  3503.21   81.654  615.126   10.200  591.438   6.9030 23.68756 12.31666 
1 1 1    8    1   13 o  165.710   1.7122  274.885   4.0021  268.898   8.2821  280.483   7.7445  163.961   2.5256  167.459   2.3124 -3.497986 3.424308 
1 1 1    8    1   14 o  414.099   3.6599  1716.30   21.419  1675.89   41.718  1758.94   44.022  409.101   5.0987  419.098   5.2520 -9.997101 7.319832 
1 1 1    8    1   15 o   29.120   1.7342   9.0772   0.6302   14.543   1.3148   4.0458   1.2104   38.132   1.7241   20.109   3.0096 18.02298 3.468417 
1 1 1    8    1   16 o  293.166   2.8765  857.871   11.876  912.601   25.479  810.089   22.244  301.882   4.2201  284.450   3.9101 17.43198 5.753039 
1 1 1    8    1   17 o  125.656   1.7170  156.649   3.0075  144.756   5.3668  171.811   6.8413  120.283   2.2309  131.030   2.6106 -10.74672 3.433971 
1 1 1    8    1   18 o  172.596   1.9122  297.952   4.6639  288.894   9.0624  307.556   9.6092  169.897   2.6670  175.295   2.7409 -5.397583 3.824319 
1 1 1    8    1   19 o  234.973   2.2341  547.713   7.3251  608.664   16.638  499.771   13.087  246.520   3.3746  223.425   2.9287 23.09508 4.468181 
1 1 1    8    1   20 o  186.615   2.0234  348.762   5.3382  356.201   10.623  341.247   10.730  188.620   2.8160  184.611   2.9062 4.009079 4.046718 
1 1 1    8    1   21 o  187.812   1.9885  352.092   5.2591  334.126   9.8550  372.652   11.277  182.698   2.6971  192.926   2.9227 -10.22835 3.976982 
1 1 1    8    1   22 o  104.258   1.4432  107.417   2.0892   96.872   3.6680  121.372   4.8538   98.394   1.8639  110.122   2.2038 -11.72816 2.886340 
1 1 1    8    1   23 o  102.880   1.3778  105.585   1.9901  110.699   4.3377  101.250   3.6772  105.170   2.0622  100.590   1.8278 4.579903 2.755645 
1 1 1    8    1   24 o  159.071   1.7250  253.372   3.8711  254.045   8.0732  252.752   7.4373  159.265   2.5345  158.877   2.3406 0.3879242 3.449943 
1 1 1    8    1   25 o  321.446   2.9494  1038.60   13.405  1028.60   26.407  1048.92   27.224  319.892   4.1275  323.001   4.2142 -3.108734 5.898799 
1 1 1    8    1   26 o   72.813   1.2785   53.018   1.2962   52.341   2.3439   53.855   2.9000   72.305   1.6209   73.322   1.9775 -1.017693 2.556938 
1 1 1    8    1   27 o   88.373   1.3252   78.329   1.6446   79.430   3.0935   77.079   3.5113   89.049   1.7370   87.698   2.0019 1.351250 2.650431 
1 1 1    8    1   28 o   49.244   1.3407   24.279   0.9322   25.369   1.9476   23.280   1.7879   50.300   1.9360   48.189   1.8551 2.110130 2.681341 
1 1 1    8    1   29 o   77.603   1.2311   59.815   1.3397   51.597   2.4361   69.857   2.9768   71.741   1.6978   83.465   1.7832 -11.72379 2.462244 
1 1 1    8    1   30 o  139.531   1.6163  195.354   3.1833  211.065   6.6785  181.045   6.0826  144.874   2.3049  134.189   2.2664 10.68520 3.232555 
1 1 1    8    1   31 o   79.294   1.2960   62.959   1.4337   64.847   3.1979   61.425   2.5989   80.341   1.9902   78.247   1.6607 2.093719 2.592093 
1 1 1    8    1   32 o  127.431   1.5522  163.236   2.7929  151.803   5.3606  175.672   5.8307  122.786   2.1829  132.077   2.2073 -9.290962 3.104401 
1 1 1    8    1   33 o   92.822   1.5710   86.775   2.0580   91.398   4.3254   82.578   3.9260   95.157   2.2728   90.487   2.1694 4.670265 3.141920 
1 1 1    8    1   34 o   81.713   1.3375   67.243   1.5370   68.438   3.2901   66.195   2.8846   82.355   1.9975   81.070   1.7791 1.285324 2.674916 
1 1 1    8    1   35 f   16.671   3.4687   2.9127   0.9078   4.4698   1.9876   1.6036   1.6712   20.079   4.9697   13.263   4.8404 6.816424 6.937371 
1 1 1    8    1   36 o   17.305   3.0149   3.1771   0.7799   1.4100   1.4100   5.3637   1.7449   12.332   4.4515   22.277   4.0673 -9.945178 6.029797 
1 1 1    8    1   37 f   53.656   1.6049   29.431   1.2112   27.602   2.5098   31.138   2.3409   51.973   2.4145   55.339   2.1150 -3.366455 3.209868 
1 1 1    8    1   38 f   24.228   3.0253   6.3598   0.9843   5.8767   1.7050   7.0195   2.3286   23.560   3.6183   24.897   4.8495 -1.336866 6.050591 
1 1 1    8    1   39 o   27.764   2.1379   8.0366   0.8376   8.8228   1.7572   7.3206   1.6005   29.059   3.0235   26.470   3.0233 2.589106 4.275743 
1 1 1    8    1   40 o   41.968   2.1342   18.652   1.2554   15.649   2.4760   21.741   2.5467   38.371   3.2265   45.564   2.7946 -7.193878 4.268476 
1 1 1    8    1   41 o   9.7663   3.0641  -0.4230   0.8469  -1.5022   1.5114   0.9523   1.9261   7.6677   3.6412   11.865   4.9292 -4.197338 6.128228 
1 1 1    8    1   42 o   15.380   3.6948   2.8679   0.9650   3.6311   2.0521   2.1903   1.8217   16.914   5.3915   13.845   5.0536 3.069057 7.389633 
1 1 1    8    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2    1 o  177.937   1.9085  312.938   4.7501  267.660   8.5248  369.915   10.727  163.577   2.6057  192.296   2.7893 -28.71935 3.817074 
1 1 1    8    2    2 o  123.285   1.3587  152.037   2.3615  151.591   4.9428  152.445   4.5220  123.111   2.0075  123.459   1.8314 -0.3481750 2.717322 
1 1 1    8    2    3 o  471.313   5.5680  2216.44   36.889  2397.82   80.363  2062.53   68.189  488.999   8.2171  453.626   7.5160 35.37314 11.13605 
1 1 1    8    2    4 f  113.538   1.2574  127.286   1.9955  151.201   4.5251  108.420   3.5697  122.956   1.8401  104.119   1.7142 18.83669 2.514866 
1 1 1    8    2    5 o  341.619   3.1246  1167.70   15.094  1157.36   29.869  1178.27   30.514  340.092   4.3913  343.147   4.4462 -3.054962 6.249210 
1 1 1    8    2    6 o  558.964   9.3677  3132.58  104.724  3132.58  104.724  ?   ?   558.964   9.3677  ?   ?       ?      ? 
1 1 1    8    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2    8 o  644.470   10.573   0.0000   0.0000  ?   ?   4165.63  136.274  ?   ?   644.470   10.573      ?      ? 
1 1 1    8    2    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   12 o  300.490   2.7551  901.563   11.686  843.936   22.330  964.835   24.518  290.438   3.8443  310.541   3.9476 -20.10342 5.510131 
1 1 1    8    2   13 o  333.537   3.0177  1108.79   14.172  1201.21   30.526  1028.70   26.453  346.451   4.4056  320.624   4.1252 25.82611 6.035463 
1 1 1    8    2   14 o  299.558   2.7411  895.590   11.583  814.807   22.008  985.349   24.453  285.337   3.8565  313.778   3.8966 -28.44080 5.482282 
1 1 1    8    2   15 f  158.308   1.6784  248.699   3.7295  219.909   6.8137  283.512   8.2391  148.269   2.2977  168.346   2.4471 -20.07771 3.356752 
1 1 1    8    2   16 o  162.548   1.8795  264.726   4.3013  271.374   8.2330  257.452   9.0071  164.693   2.4995  160.403   2.8077 4.290710 3.759031 
1 1 1    8    2   17 o  231.762   2.4533  532.848   7.9408  484.654   14.223  593.762   17.977  220.027   3.2322  243.497   3.6915 -23.46986 4.906539 
1 1 1    8    2   18 o  253.880   2.4750  645.207   8.8825  621.567   17.397  669.871   18.149  249.131   3.4915  258.629   3.5088 -9.497452 4.949940 
1 1 1    8    2   19 o  159.958   1.7475  253.316   3.8556  277.552   9.0931  235.475   6.6939  166.514   2.7304  153.402   2.1818 13.11211 3.495078 
1 1 1    8    2   20 o  228.613   2.1669  521.392   6.9689  557.435   15.074  490.401   12.961  235.919   3.1948  221.307   2.9282 14.61209 4.333743 
1 1 1    8    2   21 f   94.673   1.7176   89.841   2.2947   83.595   4.6111   96.028   4.5681   91.389   2.5228   97.956   2.3317 -6.566711 3.435270 
1 1 1    8    2   22 o  359.706   3.1856  1298.42   16.199  1303.61   32.963  1293.39   31.854  360.394   4.5731  359.017   4.4362 1.376343 6.371299 
1 1 1    8    2   23 o   54.003   1.2327   28.743   0.9091   26.428   1.5421   32.069   2.2149   51.397   1.5002   56.608   1.9564 -5.210678 2.465363 
1 1 1    8    2   24 o  182.546   1.8932  333.285   4.8773  367.009   10.165  302.180   9.3757  191.411   2.6553  173.680   2.6991 17.73117 3.786314 
1 1 1    8    2   25 o   90.883   1.2775   82.564   1.6397   76.871   3.1611   88.701   3.4068   87.632   1.8036   94.134   1.8096 -6.501701 2.554909 
1 1 1    8    2   26 o   51.761   1.2368   26.839   0.9036   29.270   1.8401   24.493   1.7756   54.067   1.7017   49.455   1.7952 4.611938 2.473579 
1 1 1    8    2   27 o   94.795   1.3472   90.140   1.8032   95.447   3.5942   84.796   3.6188   97.605   1.8412   91.986   1.9671 5.619011 2.694329 
1 1 1    8    2   28 o   84.633   1.2550   71.797   1.5004   71.513   3.0812   72.066   2.9245   84.464   1.8240   84.801   1.7244 -0.3366928 2.510037 
1 1 1    8    2   29 o   88.818   1.3095   79.162   1.6428   80.615   3.2164   77.645   3.3577   89.659   1.7937   87.976   1.9083 1.683800 2.618946 
1 1 1    8    2   30 o  100.273   1.3831  100.859   1.9595   95.121   3.8001  106.967   4.0458   97.333   1.9521  103.214   1.9599 -5.881058 2.766218 
1 1 1    8    2   31 o   50.109   1.3056   25.178   0.9224   28.367   1.9231   22.238   1.7725   53.158   1.8088   47.059   1.8833 6.098995 2.611266 
1 1 1    8    2   32 o  109.707   1.4628  120.272   2.2540  108.168   4.1349  134.778   4.9551  103.705   1.9936  115.709   2.1412 -12.00423 2.925598 
1 1 1    8    2   33 o   46.558   1.7417   22.022   1.1388   24.548   2.2487   19.430   2.3071   49.313   2.2800   43.804   2.6334 5.509327 3.483321 
1 1 1    8    2   34 o   42.942   1.5199   18.616   0.9222   17.716   1.7879   19.575   1.9046   41.874   2.1349   44.009   2.1639 -2.135475 3.039759 
1 1 1    8    2   35 o   52.310   1.6705   27.641   1.2154   20.564   2.2333   36.090   2.6665   44.961   2.4837   59.659   2.2348 -14.69823 3.341079 
1 1 1    8    2   36 o   44.697   1.6126   20.384   1.0090   21.320   1.8985   19.323   2.1535   45.860   2.0699   43.534   2.4733 2.326138 3.225174 
1 1 1    8    2   37 o   24.898   2.8823   6.6299   0.9881   7.7660   2.1258   5.6433   1.8463   27.094   3.9231   22.703   4.2239 4.390718 5.764682 
1 1 1    8    2   38 o   12.018   3.6562   0.4694   1.0039   0.6543   1.5084   0.1014   3.0013   10.796   4.4080   13.240   5.8345 -2.443475 7.312482 
1 1 1    8    2   39 o   21.001   3.3040   5.0298   0.9386   4.5496   2.2886   5.3637   1.5913   19.528   5.5798   22.475   3.5401 -2.947111 6.608096 
1 1 1    8    2   40 o   18.932   3.6170   4.0390   0.9660   2.4637   1.5729   6.5464   2.5037   14.671   4.7246   23.194   5.4780 -8.523022 7.233959 
1 1 1    8    2   41 o   15.370   3.8444   2.7056   1.0526   3.9506   2.3347   1.6835   1.9169   17.652   5.7605   13.088   5.0926 4.564759 7.688814 
1 1 1    8    2   42 o   39.283   2.0550   16.416   1.1257   20.782   2.4207   12.620   2.1043   44.298   2.7324   34.269   3.0703 10.02847 4.110044 
1 1 1    8    3    0 o  291.128   2.7527  846.645   11.308  888.744   23.799  808.528   21.547  298.006   3.9930  284.250   3.7901 13.75607 5.505383 
1 1 1    8    3    1 o  154.788   1.5713  232.430   3.3218  291.321   8.2852  193.017   5.5450  170.658   2.4274  138.918   1.9958 31.74043 3.142523 
1 1 1    8    3    2 o   75.452   0.9614   56.877   1.0249   54.092   1.9845   59.852   2.1197   73.544   1.3492   77.361   1.3700 -3.816566 1.922815 
1 1 1    8    3    3 o  260.122   2.5640  677.797   9.4148  707.281   18.533  647.356   19.135  265.884   3.4852  254.361   3.7615 11.52304 5.127930 
1 1 1    8    3    4 o  318.128   3.0592  1006.92   13.692  888.827   25.427  1144.73   29.669  298.035   4.2658  338.221   4.3861 -40.18674 6.118373 
1 1 1    8    3    5 o  115.458   1.9157  133.322   4.4237  133.322   4.4237  ?   ?   115.458   1.9157  ?   ?       ?      ? 
1 1 1    8    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3    7 o  375.208   3.2494  1408.53   17.239  1416.12   34.904  1401.13   34.062  376.204   4.6390  374.211   4.5512 1.992920 6.498741 
1 1 1    8    3    8 o  210.171   2.0847  438.609   6.1559  504.447   13.489  383.342   11.323  224.572   3.0033  195.770   2.8920 28.80251 4.169358 
1 1 1    8    3    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3   12 o  402.890   3.5577  1622.13   20.199  1672.78   42.854  1576.98   38.206  408.815   5.2413  396.964   4.8123 11.85104 7.115451 
1 1 1    8    3   13 f  147.925   1.6175  213.428   3.2656  255.790   8.1009  184.818   5.4712  159.913   2.5329  135.936   2.0124 23.97694 3.235026 
1 1 1    8    3   14 o   71.730   1.0516   51.484   1.0660   49.570   2.1412   53.382   2.1228   70.401   1.5207   73.059   1.4528 -2.657501 2.103102 
1 1 1    8    3   15 o   32.840   1.3278   10.873   0.5569   18.979   1.3117   4.8937   0.9677   43.562   1.5056   22.118   2.1875 21.44320 2.655575 
1 1 1    8    3   16 o  144.729   1.7390  205.502   3.4974  258.496   8.1623  165.771   6.1194  160.736   2.5390  128.722   2.3770 32.01341 3.478043 
1 1 1    8    3   17 o  480.621   4.2700  2318.96   29.023  2301.98   57.809  2336.08   58.285  478.855   6.0361  482.387   6.0413 -3.532013 8.540053 
1 1 1    8    3   18 o  119.923   1.5445  143.519   2.6133  131.733   4.9674  156.601   5.5142  114.743   2.1646  125.104   2.2039 -10.36102 3.089089 
1 1 1    8    3   19 o   86.828   1.3332   75.581   1.6239   89.834   3.3638   62.279   3.1396   94.760   1.7749   78.895   1.9897 15.86519 2.666326 
1 1 1    8    3   20 o   85.794   1.3764   73.491   1.6649   77.141   3.5328   70.238   3.1488   87.803   2.0118   83.786   1.8791 4.017204 2.752845 
1 1 1    8    3   21 o  136.018   1.6365  184.917   3.1340  180.981   5.9075  189.364   6.6755  134.483   2.1964  137.552   2.4265 -3.069168 3.272912 
1 1 1    8    3   22 o  116.585   1.5239  135.693   2.5060  127.522   4.7493  144.820   5.3053  112.881   2.1037  120.289   2.2052 -7.408134 3.047712 
1 1 1    8    3   23 o  171.959   1.8469  295.530   4.4780  283.708   8.4818  308.751   9.4863  168.331   2.5194  175.587   2.7013 -7.255783 3.693835 
1 1 1    8    3   24 o   65.059   1.2685   42.416   1.1632   37.712   2.2886   47.278   2.3654   61.384   1.8642   68.734   1.7207 -7.350262 2.536953 
1 1 1    8    3   25 o   54.277   1.5495   29.647   1.1684   37.985   2.4576   22.091   2.2272   61.594   1.9950   46.960   2.3714 14.63433 3.098951 
1 1 1    8    3   26 o  113.884   1.4293  129.915   2.3002  122.204   4.5189  137.908   4.6848  110.440   2.0459  117.327   1.9965 -6.887108 2.858564 
1 1 1    8    3   27 o  204.317   2.1833  419.541   6.3008  425.647   13.028  413.823   12.202  205.728   3.1664  202.907   3.0068 2.821243 4.366566 
1 1 1    8    3   28 o   62.891   1.2997   39.699   1.1518   40.756   2.2180   38.557   2.3962   63.771   1.7390   62.010   1.9321 1.760532 2.599437 
1 1 1    8    3   29 o   81.075   1.2955   65.955   1.4843   64.466   3.0106   67.403   2.9276   80.166   1.8777   81.984   1.7855 -1.817909 2.591094 
1 1 1    8    3   30 o  111.522   1.5544  125.028   2.4494  132.996   4.9705  117.286   4.8292  115.035   2.1604  108.009   2.2356 7.026840 3.108876 
1 1 1    8    3   31 o   86.435   1.2898   75.101   1.5736   69.839   3.1488   80.357   3.1457   83.393   1.8879   89.478   1.7578 -6.084953 2.579576 
1 1 1    8    3   32 o   14.091   3.3032   1.8320   0.7780   0.9615   1.3793   2.9583   1.7848   11.423   4.3502   16.759   4.9719 -5.336426 6.606337 
1 1 1    8    3   33 o   91.422   1.4215   84.229   1.8361   79.337   3.6403   89.208   3.7048   88.729   2.0514   94.115   1.9682 -5.386307 2.842908 
1 1 1    8    3   34 o   55.695   1.2605   31.203   0.9912   32.569   2.0705   29.949   1.9016   56.854   1.8209   54.536   1.7434 2.317951 2.520952 
1 1 1    8    3   35 o   46.073   1.4974   21.523   0.9734   22.447   1.9077   20.561   1.9876   47.108   2.0248   45.037   2.2066 2.070671 2.994816 
1 1 1    8    3   36 o   23.261   2.4819   5.6108   0.8041   5.7723   1.8002   5.4804   1.4531   23.477   3.8340   23.045   3.1527 0.4319935 4.963778 
1 1 1    8    3   37 o   51.796   1.5173   26.788   1.0851   31.614   2.5897   23.307   1.8678   55.658   2.3265   47.934   1.9483 7.724033 3.034504 
1 1 1    8    3   38 o   22.394   3.0570   5.3865   0.9358   3.9997   1.6220   7.2776   2.2118   18.861   4.3801   25.927   4.2656 -7.065428 6.113920 
1 1 1    8    3   39 o   31.352   2.3304   10.348   1.0237   10.555   2.2303   10.171   1.8924   31.520   3.5379   31.185   3.0341 0.3353634 4.660707 
1 1 1    8    3   40 o   45.325   1.5481   21.129   0.9916   22.300   2.0337   20.014   1.9354   46.553   2.1843   44.097   2.1944 2.455956 3.096221 
1 1 1    8    3   41 o   15.172   3.9281   2.6725   1.1026   2.7740   2.1750   2.5682   2.2364   15.350   5.5298   14.995   5.5805 0.3554239 7.856269 
1 1 1    8    3   42 o   14.864   3.6722   2.5890   0.9255   1.9108   1.5821   3.5451   2.2303   13.087   4.7161   16.642   5.6302 -3.555052 7.344394 
1 1 1    8    4    0 o  511.776   5.5074  2506.80   35.045  2232.29   52.663  3052.84  104.752  472.142   5.5771  551.411   9.4985 -79.26923 11.01481 
1 1 1    8    4    1 o  392.426   3.4708  1539.85   19.211  1501.42   36.606  1582.29   40.427  387.294   4.7259  397.557   5.0845 -10.26285 6.941595 
1 1 1    8    4    2 o  133.537   1.5044  178.133   2.8221  181.623   6.0856  175.116   5.2623  134.753   2.2581  132.321   1.9885 2.432617 3.008800 
1 1 1    8    4    3 o  402.348   3.4964  1616.60   19.830  1701.38   42.151  1541.28   37.448  412.274   5.1120  392.422   4.7713 19.85172 6.992729 
1 1 1    8    4    4 o  188.026   1.8243  352.738   4.8372  333.180   9.1515  374.667   10.260  182.512   2.5071  193.540   2.6507 -11.02740 3.648548 
1 1 1    8    4    5 o  420.057   4.4749  1756.07   25.023  1714.39   41.392  1819.78   63.274  413.890   5.0004  426.223   7.4226 -12.33307 8.949813 
1 1 1    8    4    6 o  359.417   3.2021  1288.03   16.209  1206.49   30.333  1381.61   34.809  347.251   4.3676  371.583   4.6838 -24.33264 6.404229 
1 1 1    8    4    7 o  310.716   2.8465  965.588   12.488  974.189   25.885  957.569   24.131  312.048   4.1475  309.383   3.8998 2.664978 5.693011 
1 1 1    8    4    8 o  337.881   3.0396  1142.21   14.512  1072.16   28.585  1214.43   29.476  327.357   4.3660  348.405   4.2301 -21.04785 6.079143 
1 1 1    8    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4   12 o  232.964   2.2722  542.587   7.4812  572.249   15.338  514.344   14.604  239.176   3.2065  226.753   3.2203 12.42375 4.544468 
1 1 1    8    4   13 o  200.124   2.0874  396.865   5.8312  361.144   10.426  442.196   13.231  190.007   2.7437  210.240   3.1467 -20.23265 4.174836 
1 1 1    8    4   14 o  176.299   1.9085  307.122   4.6975  268.987   8.3681  355.925   10.709  163.979   2.5516  188.618   2.8388 -24.63899 3.816984 
1 1 1    8    4   15 o  312.135   2.9224  974.734   12.892  942.984   25.086  1008.30   26.521  306.913   4.0868  317.357   4.1784 -10.44357 5.844716 
1 1 1    8    4   16 o  322.499   3.0271  1041.05   13.790  1020.11   26.674  1063.46   28.548  319.155   4.1789  325.842   4.3807 -6.686737 6.054182 
1 1 1    8    4   17 o  130.143   1.6445  168.066   3.0016  139.976   5.5019  201.787   6.6048  118.276   2.3259  142.010   2.3255 -23.73359 3.289004 
1 1 1    8    4   18 o  235.762   2.3823  554.611   7.9168  508.376   14.899  607.033   16.893  225.321   3.3062  246.203   3.4307 -20.88191 4.764519 
1 1 1    8    4   19 o   73.759   1.1866   54.422   1.2361   54.516   2.5498   54.334   2.3992   73.819   1.7270   73.698   1.6277 0.1211014 2.373215 
1 1 1    8    4   20 o  132.140   1.5065  174.725   2.8136  174.944   5.7416  174.514   5.5173  132.219   2.1712  132.060   2.0889 0.1591339 3.012950 
1 1 1    8    4   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4   22 o  135.474   1.5705  183.590   3.0039  186.833   6.2454  180.584   5.7876  136.622   2.2856  134.326   2.1543 2.296982 3.140902 
1 1 1    8    4   23 o   70.681   1.3679   48.326   1.3256   64.619   3.2747   37.245   2.2272   80.353   2.0377   61.008   1.8253 19.34462 2.735716 
1 1 1    8    4   24 o  182.721   2.1259  332.675   5.4259  356.054   12.171  313.869   9.7905  188.448   3.2293  176.994   2.7658 11.45386 4.251834 
1 1 1    8    4   25 o   84.497   1.4833   71.330   1.7533   73.442   3.8676   69.578   3.2072   85.629   2.2584   83.364   1.9236 2.264832 2.966553 
1 1 1    8    4   26 o   60.259   1.3753   36.373   1.1697   32.959   2.2825   39.961   2.3992   57.357   1.9897   63.161   1.8993 -5.803837 2.750680 
1 1 1    8    4   27 o   29.270   1.9134   8.8735   0.7549   11.913   1.5084   5.8276   1.5114   34.468   2.1881   24.072   3.1394 10.39604 3.826704 
1 1 1    8    4   28 o  124.607   1.5348  156.181   2.6941  172.582   5.4036  139.874   5.3729  131.168   2.0598  118.046   2.2758 13.12189 3.069533 
1 1 1    8    4   29 o   45.520   1.4934   20.798   0.9568   20.702   1.8094   20.905   2.0306   45.419   1.9919   45.621   2.2255 -0.2018471 2.986722 
1 1 1    8    4   30 o   65.127   1.4116   42.649   1.2968   41.294   2.6726   43.926   2.5190   64.109   2.0845   66.146   1.9041 -2.037880 2.823247 
1 1 1    8    4   31 o   71.413   1.3498   51.140   1.3610   55.314   2.8355   47.287   2.6173   74.210   1.9104   68.615   1.9073 5.595100 2.699509 
1 1 1    8    4   32 o   63.229   1.5365   39.959   1.3366   38.105   2.3224   42.473   3.1488   61.568   1.8861   64.891   2.4262 -3.322659 3.073081 
1 1 1    8    4   33 o   50.511   1.4441   25.469   1.0192   28.542   2.3040   23.031   1.8278   53.193   2.1657   47.828   1.9108 5.364937 2.888159 
1 1 1    8    4   34 o   20.799   2.8559   4.6692   0.8066   5.5603   1.5114   3.6495   1.7295   23.299   3.2435   18.298   4.7014 5.000591 5.711701 
1 1 1    8    4   35 o   67.146   1.4498   45.034   1.3588   39.113   2.4177   52.633   3.1027   62.211   1.9431   72.081   2.1523 -9.869671 2.899641 
1 1 1    8    4   36 o   28.349   2.2131   8.2471   0.8822   9.6092   1.9046   7.0717   1.6435   30.520   3.1203   26.177   3.1392 4.342854 4.426136 
1 1 1    8    4   37 f   20.079   2.7535   4.3698   0.7508   4.8599   1.6097   3.9414   1.4070   21.129   3.9556   19.028   3.8316 2.100998 5.507061 
1 1 1    8    4   38 o   31.519   2.5116   10.373   1.1037   8.0886   1.9814   13.246   2.4914   27.636   3.5849   35.402   3.5187 -7.766357 5.023233 
1 1 1    8    4   39 o   18.159   3.3227   3.7743   0.8801   2.5897   1.6742   5.0872   1.8555   15.162   4.8736   21.156   4.5178 -5.994621 6.645498 
1 1 1    8    4   40 o   11.793   3.3162   0.6838   0.9180  -0.9339   1.9077   2.1842   1.7695   9.4870   4.3613   14.100   4.9968 -4.612693 6.632459 
1 1 1    8    4   41 o   10.881   3.2873   0.5165   0.7965   0.0983   1.2288   1.2872   2.2641   8.8222   3.8100   12.940   5.3581 -4.118224 6.574593 
1 1 1    8    4   42 o   34.315   2.2376   12.716   1.0757   15.240   2.2426   10.389   2.0675   37.739   2.9711   30.890   3.3465 6.849852 4.475120 
1 1 1    8    5    0 o  273.821   2.5534  747.235   9.8522  821.409   21.089  682.201   18.490  286.521   3.6802  261.121   3.5406 25.39969 5.106836 
1 1 1    8    5    1 o  487.628   5.8836  2383.62   40.539  2421.31   83.451  2348.01   78.837  491.347   8.4920  483.909   8.1458 7.437531 11.76729 
1 1 1    8    5    2 f  129.602   1.4242  164.167   2.5457  138.443   4.3530  200.402   6.1317  117.654   1.8499  141.551   2.1659 -23.89663 2.848400 
1 1 1    8    5    3 o  203.751   2.0136  415.377   5.7756  417.334   10.964  413.199   12.205  204.261   2.6838  203.240   3.0026 1.020996 4.027224 
1 1 1    8    5    4 o  381.123   3.3869  1453.35   18.237  1442.57   35.475  1464.74   37.531  379.677   4.6718  382.569   4.9051 -2.892456 6.773880 
1 1 1    8    5    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5    6 o   70.559   1.0048   49.730   0.9993   48.590   1.8954   51.001   2.1135   69.705   1.3596   71.413   1.4798 -1.708443 2.009562 
1 1 1    8    5    7 o  249.017   2.3264  618.448   8.1710  566.479   15.486  676.500   17.298  237.975   3.2537  260.058   3.3259 -22.08310 4.652736 
1 1 1    8    5    8 o  399.549   3.5523  1596.56   20.062  1529.62   39.186  1666.78   41.106  390.973   5.0114  408.125   5.0360 -17.15173 7.104604 
1 1 1    8    5    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5   10 o  299.323   2.7610  895.655   11.678  926.942   24.097  866.236   22.659  304.390   3.9582  294.257   3.8502 10.13257 5.521914 
1 1 1    8    5   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5   12 o  301.667   2.7938  900.334   11.758  804.980   20.930  1022.57   26.831  283.655   3.6893  319.679   4.1965 -36.02457 5.587613 
1 1 1    8    5   13 o  496.755   4.2665  2470.67   29.953  2423.20   58.368  2520.71   61.526  491.869   5.9333  501.641   6.1325 -9.772064 8.532945 
1 1 1    8    5   14 o  386.075   3.4233  1492.07   18.671  1476.39   36.265  1508.72   38.486  383.996   4.7220  388.153   4.9576 -4.156647 6.846552 
1 1 1    8    5   15 o  116.733   1.4374  136.019   2.3684  127.439   4.5189  145.468   4.9766  112.873   2.0018  120.593   2.0634 -7.719391 2.874834 
1 1 1    8    5   16 o  143.586   1.6059  206.361   3.2586  197.705   6.5219  215.006   6.5126  140.574   2.3197  146.599   2.2212 -6.024857 3.211707 
1 1 1    8    5   17 o  114.299   2.2147   0.0000   0.0000  ?   ?   130.714   5.0627  ?   ?   114.299   2.2147      ?      ? 
1 1 1    8    5   18 o   81.471   1.2501   66.293   1.4380   70.005   3.0075   62.893   2.7556   83.652   1.7976   79.290   1.7377 4.361763 2.500176 
1 1 1    8    5   19 o   58.130   1.0595   33.776   0.8696   34.581   1.8094   33.030   1.6742   58.796   1.5387   57.463   1.4568 1.332966 2.118933 
1 1 1    8    5   20 o  143.419   1.5453  203.684   3.1046  244.021   6.9243  170.898   5.6279  156.154   2.2171  130.683   2.1533 25.47157 3.090667 
1 1 1    8    5   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5   22 o   93.812   1.3458   88.147   1.7829   91.377   3.5113   84.815   3.6219   95.562   1.8372   92.062   1.9671 3.499222 2.691593 
1 1 1    8    5   23 o  199.154   2.0299  397.091   5.7141  386.543   11.148  408.182   11.723  196.447   2.8375  201.863   2.9036 -5.416016 4.059861 
1 1 1    8    5   24 o   95.064   1.3471   89.524   1.7698   83.214   3.0874   98.000   4.1472   91.188   1.6928   98.939   2.0958 -7.750732 2.694115 
1 1 1    8    5   25 o  115.326   1.5740  133.318   2.5634  137.125   5.0319  129.365   5.2255  117.011   2.1502  113.640   2.2991 3.371407 3.147911 
1 1 1    8    5   26 o   42.442   1.3431   17.869   0.7856   19.381   1.8524   16.755   1.3640   43.978   2.1061   40.905   1.6672 3.072273 2.686117 
1 1 1    8    5   27 o  152.781   1.6707  234.207   3.6096  235.573   7.2038  232.836   7.2346  153.230   2.3507  152.332   2.3746 0.8979492 3.341300 
1 1 1    8    5   28 o   69.212   1.2754   48.077   1.2436   54.132   2.5405   42.271   2.4361   73.493   1.7284   64.932   1.8759 8.561600 2.550765 
1 1 1    8    5   29 o   21.716   2.6602   5.1019   0.7498   6.3744   1.3578   3.5328   1.6742   25.165   2.6979   18.268   4.5856 6.896917 5.320332 
1 1 1    8    5   30 o   15.878   2.9320   2.5104   0.7932   4.1810   1.2810  -0.2058   2.0828   20.336   3.1496   11.419   4.9464 8.916552 5.864057 
1 1 1    8    5   31 o   55.411   1.4713   30.931   1.1487   32.400   2.2303   29.371   2.3685   56.786   1.9637   54.036   2.1916 2.750893 2.942698 
1 1 1    8    5   32 o   20.763   3.0298   4.6042   0.8551   5.2347   1.5360   3.8123   1.9292   22.686   3.3853   18.840   5.0257 3.846807 6.059551 
1 1 1    8    5   33 o   15.996   2.2810   2.6204   0.5498   0.5560   0.9892   5.2040   1.2380   9.3380   3.6532   22.654   2.7325 -13.31561 4.562054 
1 1 1    8    5   34 o   16.211   3.2462   2.7885   0.7962   1.8893   1.5084   3.7939   1.6865   13.748   4.6301   18.673   4.5510 -4.925805 6.492306 
1 1 1    8    5   35 o   49.491   1.6100   24.722   1.1064   23.697   1.9692   26.035   2.5252   48.399   2.0343   50.583   2.4961 -2.184113 3.220061 
1 1 1    8    5   36 o   46.864   1.5566   22.376   1.0242   21.258   2.1565   23.387   1.9507   45.691   2.3599   48.037   2.0304 -2.345291 3.113176 
1 1 1    8    5   37 o   32.598   2.0902   11.062   0.9330   11.557   1.6589   10.426   2.1320   33.599   2.4687   31.596   3.3737 2.002127 4.180490 
1 1 1    8    5   38 o   17.864   3.6510   3.4844   1.1085   6.0887   2.2641   0.9861   2.1719   22.977   5.0631   12.750   5.2615 10.22725 7.301976 
1 1 1    8    5   39 o   51.130   1.5571   26.801   1.1239   26.871   2.1750   26.726   2.3255   51.244   2.1222   51.017   2.2792 0.2268600 3.114201 
1 1 1    8    5   40 o   24.835   2.9135   6.8882   0.9527   6.8260   2.2610   6.9335   1.6466   24.144   4.8531   25.526   3.2253 -1.382582 5.827045 
1 1 1    8    5   41 o   38.990   2.1594   16.113   1.1442   15.799   1.9661   16.549   2.7371   38.908   2.5266   39.073   3.5026 -0.1655960 4.318786 
1 1 1    8    5   42 o   19.104   3.5344   4.5236   0.9692   3.9875   1.8862   5.0903   1.9937   17.879   5.0518   20.329   4.9443 -2.449183 7.068711 
1 1 1    8    6    0 o  379.039   3.3062  1427.20   17.581  1289.01   32.059  1595.01   38.928  358.888   4.4665  399.190   4.8759 -40.30185 6.612419 
1 1 1    8    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6    2 o  432.844   5.5355  1878.31   33.849  1851.65   69.178  1903.85   66.278  429.808   8.0476  435.879   7.6028 -6.071655 11.07099 
1 1 1    8    6    3 o  440.862   4.6371  1938.01   27.332  1989.92   68.294  1903.38   45.570  445.647   7.6623  436.077   5.2250 9.569214 9.274237 
1 1 1    8    6    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6    5 o  620.607   7.4185  3860.75   65.065  3700.28  126.505  4030.68  133.970  607.354   10.414  633.860   10.568 -26.50598 14.83705 
1 1 1    8    6    6 o  240.065   2.2529  573.499   7.6085  630.832   16.521  524.556   14.104  251.127   3.2894  229.003   3.0793 22.12442 4.505839 
1 1 1    8    6    7 o  525.414   5.4830  2753.12   38.535  2703.90   64.294  2826.75   96.184  519.729   6.1853  531.100   9.0552 -11.37109 10.96607 
1 1 1    8    6    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6   10 o  189.695   2.7955  359.574   7.4133  355.187   13.578  364.849   16.328  188.429   3.6030  190.961   4.2751 -2.531189 5.590925 
1 1 1    8    6   11 o  278.558   2.6410  774.875   10.385  846.117   21.691  709.444   19.922  290.819   3.7294  266.297   3.7405 24.52222 5.282019 
1 1 1    8    6   12 o  228.349   2.1885  520.823   7.0576  551.719   14.718  492.358   13.560  234.845   3.1335  221.854   3.0560 12.99110 4.377033 
1 1 1    8    6   13 o  575.790   4.7471  3319.93   38.626  3199.15   74.987  3448.23   79.657  565.013   6.6359  586.567   6.7901 -21.55389 9.494243 
1 1 1    8    6   14 o   36.433   1.1684   12.940   0.5881   9.8242   1.0138   17.246   1.4008   31.341   1.6173   41.525   1.6867 -10.18383 2.336811 
1 1 1    8    6   15 o  232.208   2.3055  538.922   7.5460  525.376   14.309  554.035   15.965  229.132   3.1225  235.284   3.3927 -6.151810 4.610950 
1 1 1    8    6   16 o   67.823   1.2568   45.680   1.1906   42.473   2.1412   49.696   2.6819   65.163   1.6429   70.483   1.9025 -5.319801 2.513694 
1 1 1    8    6   17 o  159.106   1.8557  252.820   4.1675  270.222   8.7552  237.011   7.9534  164.318   2.6641  153.894   2.5841 10.42497 3.711435 
1 1 1    8    6   18 f   68.128   1.1631   46.224   1.1040   44.430   1.9845   48.473   2.4883   66.647   1.4888   69.608   1.7874 -2.961769 2.326221 
1 1 1    8    6   19 o  132.756   1.5064  176.401   2.8262  178.560   5.5572  174.167   5.7508  133.585   2.0800  131.927   2.1795 1.657486 3.012796 
1 1 1    8    6   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6   22 o  313.635   2.8293  985.649   12.532  956.055   24.137  1017.61   26.066  308.764   3.9086  318.505   4.0919 -9.741333 5.658696 
1 1 1    8    6   23 o   73.162   1.2056   52.916   1.2200   48.473   2.1258   58.899   2.8631   69.606   1.5270   76.718   1.8660 -7.112450 2.411177 
1 1 1    8    6   24 o   83.071   1.2472   69.124   1.4590   70.235   2.7863   67.903   3.0628   83.776   1.6630   82.366   1.8593 1.409851 2.494442 
1 1 1    8    6   25 o  121.455   1.5706  147.460   2.6921  156.610   5.6648  139.174   5.1302  125.034   2.2653  117.876   2.1761 7.157776 3.141191 
1 1 1    8    6   26 o   24.446   2.3794   6.2431   0.7634   8.6569   1.5759   3.9752   1.4807   29.371   2.6828   19.522   3.9305 9.849199 4.758795 
1 1 1    8    6   27 o   33.944   1.3549   11.471   0.6460   12.810   1.4193   10.353   1.1858   35.747   1.9851   32.141   1.8446 3.606049 2.709881 
1 1 1    8    6   28 o  155.960   1.7795  244.484   3.9229  252.085   7.8152  236.823   7.8766  158.409   2.4668  153.510   2.5655 4.898651 3.559029 
1 1 1    8    6   29 f  127.289   1.6422  161.935   2.9413  145.404   5.4589  181.248   6.3775  120.299   2.2689  134.280   2.3747 -13.98140 3.284377 
1 1 1    8    6   30 o   29.017   2.0259   8.5882   0.8176   9.6676   1.5606   7.4004   1.7172   30.982   2.5185   27.051   3.1741 3.931490 4.051874 
1 1 1    8    6   31 o   66.812   1.4048   44.883   1.3165   45.155   2.4576   44.569   2.8355   67.055   1.8325   66.569   2.1297 0.4865341 2.809600 
1 1 1    8    6   32 o   23.265   2.3290   5.3732   0.7492   7.2100   1.7695   4.0243   1.2995   26.629   3.3224   19.900   3.2649 6.728943 4.658086 
1 1 1    8    6   33 o   56.704   1.1881   32.330   0.9522   33.899   1.9231   30.791   1.8862   58.071   1.6558   55.336   1.7043 2.735405 2.376198 
1 1 1    8    6   34 o   24.884   2.5410   6.3462   0.8891   7.4035   1.9200   5.4344   1.6558   26.806   3.5813   22.962   3.6056 3.844509 5.081924 
1 1 1    8    6   35 o   60.032   1.4672   36.460   1.2449   35.641   2.4269   37.322   2.5559   59.351   2.0445   60.713   2.1049 -1.361759 2.934406 
1 1 1    8    6   36 o   34.492   1.8964   12.290   0.9081   9.4034   1.7787   15.302   1.8555   30.234   2.9415   38.750   2.3942 -8.516546 3.792713 
1 1 1    8    6   37 o   11.188   3.2609   0.4037   0.8682   1.4100   1.7756  -0.5591   1.6988   12.856   4.9241   9.5194   4.2762 3.336556 6.521705 
1 1 1    8    6   38 f   18.236   3.6077   3.8702   0.9731   4.2762   1.8432   3.4161   2.0613   19.299   4.7915   17.173   5.3947 2.125916 7.215334 
1 1 1    8    6   39 f   11.531   3.5404  -0.2123   1.1045   1.1735   1.7050  -2.7617   3.1365   12.090   4.7773   10.971   5.2265 1.119957 7.080892 
1 1 1    8    6   40 o   16.956   3.2877   3.3778   0.8130   3.1979   1.6558   3.5512   1.5974   16.477   4.7585   17.435   4.5378 -0.9582901 6.575383 
1 1 1    8    6   41 o   24.931   3.3787   7.1656   1.1582   9.4065   2.6235   5.3944   2.0736   28.695   4.5714   21.167   4.9765 7.528053 6.757415 
1 1 1    8    6   42 o   14.867   3.5252   2.6426   0.9032   3.2348   1.6189   1.8954   2.0429   16.298   4.7047   13.435   5.2512 2.863494 7.050465 
1 1 1    8    7    0 o  200.456   1.9662  401.546   5.5679  375.432   10.798  429.345   11.495  193.734   2.7868  207.178   2.7743 -13.44427 3.932317 
1 1 1    8    7    1 o  182.952   1.7724  334.994   4.5804  326.360   9.3266  343.326   9.0010  180.633   2.5816  185.272   2.4291 -4.638306 3.544782 
1 1 1    8    7    2 o  566.481   9.3627   0.0000   0.0000  ?   ?   3218.38  106.076  ?   ?   566.481   9.3627      ?      ? 
1 1 1    8    7    3 o  613.003   10.524   0.0000   0.0000  ?   ?   3770.78  129.024  ?   ?   613.003   10.524      ?      ? 
1 1 1    8    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7    5 o  223.998   2.2731  501.909   7.1990  500.619   14.567  503.169   14.233  223.712   3.2558  224.283   3.1729 -0.5706482 4.546182 
1 1 1    8    7    6 o  191.877   2.0131  368.148   5.4490  370.618   11.385  365.881   10.451  192.492   2.9572  191.261   2.7321 1.230865 4.026110 
1 1 1    8    7    7 o  333.083   2.9958  1109.94   14.111  1091.28   28.066  1128.82   28.379  330.266   4.2490  335.900   4.2243 -5.633881 5.991563 
1 1 1    8    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7   11 o  395.574   3.4593  1565.95   19.351  1560.27   38.495  1571.70   38.913  394.853   4.8746  396.294   4.9096 -1.440826 6.918539 
1 1 1    8    7   12 o  451.373   3.7996  2038.90   24.246  1973.87   47.536  2106.59   49.487  444.032   5.3528  458.714   5.3941 -14.68146 7.599236 
1 1 1    8    7   13 o  130.310   1.4170  169.920   2.6091  165.956   5.2931  173.774   5.1456  128.810   2.0546  131.810   1.9519 -3.000610 2.833949 
1 1 1    8    7   14 o  403.062   3.5302  1625.92   20.110  1550.09   39.183  1705.88   41.312  393.415   4.9799  412.709   5.0050 -19.29355 7.060416 
1 1 1    8    7   15 o  109.159   1.4423  119.190   2.2216  119.289   4.6203  119.098   4.2793  109.201   2.1155  109.116   1.9609 0.8464813E-01 2.884507 
1 1 1    8    7   16 o  300.293   2.9597  903.335   12.562  903.140   24.628  903.539   25.639  300.271   4.1010  300.316   4.2687 -0.4537964E-01 5.919429 
1 1 1    8    7   17 o  362.763   3.4142  1311.25   17.347  1219.58   31.528  1423.39   38.566  348.815   4.5193  376.710   5.1188 -27.89493 6.828307 
1 1 1    8    7   18 o   96.039   1.3803   91.247   1.8268   84.716   3.1642  100.169   4.3223   92.024   1.7192  100.054   2.1600 -8.029968 2.760658 
1 1 1    8    7   19 o  367.388   3.2458  1353.59   16.858  1375.85   34.397  1332.19   33.061  370.337   4.6440  364.440   4.5358 5.896240 6.491603 
1 1 1    8    7   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7   21 o  243.243   2.3329  592.195   8.0181  628.595   16.515  557.847   15.584  250.502   3.2964  235.984   3.3020 14.51831 4.665752 
1 1 1    8    7   22 o   92.850   1.3494   85.226   1.7525   72.441   3.1457  101.308   3.9567   85.085   1.8486  100.615   1.9663 -15.53065 2.698788 
1 1 1    8    7   23 o  161.319   1.7993  260.702   4.0972  257.587   8.4572  263.630   7.9473  160.375   2.6367  162.262   2.4489 -1.886826 3.598505 
1 1 1    8    7   24 o  158.335   1.8248  249.653   4.0433  233.779   7.3329  269.165   9.0132  152.778   2.3998  163.893   2.7497 -11.11511 3.649694 
1 1 1    8    7   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7   26 o   58.043   1.1591   33.205   0.9380   27.375   1.6620   40.759   2.1535   52.288   1.5892   63.797   1.6877 -11.50984 2.318219 
1 1 1    8    7   27 o   92.790   1.4800   85.235   1.9187   72.997   3.4253  100.820   4.3622   85.326   2.0072  100.254   2.1756 -14.92822 2.960058 
1 1 1    8    7   28 o   62.331   1.2348   38.927   1.0867   42.458   2.2333   35.580   2.1166   65.086   1.7157   59.576   1.7764 5.509605 2.469653 
1 1 1    8    7   29 o   54.974   1.2090   30.382   0.9362   33.614   1.8770   27.166   1.8678   57.906   1.6207   52.042   1.7945 5.863976 2.418047 
1 1 1    8    7   30 o   27.134   1.9887   7.6540   0.7307   9.6369   1.4039   5.5019   1.5237   30.953   2.2678   23.315   3.2676 7.637793 3.977492 
1 1 1    8    7   31 f  126.094   1.5697  159.947   2.7978  155.535   5.4682  164.570   5.7293  124.321   2.1992  127.866   2.2403 -3.544655 3.139368 
1 1 1    8    7   32 o   70.489   1.3399   50.181   1.3261   46.123   2.7525   53.953   2.5590   67.697   2.0330   73.280   1.7460 -5.582741 2.679836 
1 1 1    8    7   33 o   14.747   2.7553   1.8971   0.6553   0.1137   1.0844   4.6203   1.6558   8.6736   3.6560   20.820   4.1231 -12.14658 5.510533 
1 1 1    8    7   34 o   14.199   3.5015   1.9505   0.8574   1.7050   1.5636   2.2487   1.8985   13.366   4.7012   15.032   5.1904 -1.666110 7.002983 
1 1 1    8    7   35 o   48.470   1.5127   23.800   1.0368   24.278   2.0797   23.326   2.0675   48.959   2.1240   47.980   2.1545 0.9786415 3.025405 
1 1 1    8    7   36 o   60.995   1.5331   37.856   1.3188   39.678   2.5805   35.952   2.6972   62.544   2.0629   59.447   2.2686 3.097099 3.066299 
1 1 1    8    7   37 o   30.159   2.4485   9.6818   1.0160   8.0640   2.1658   11.111   1.9139   27.546   3.9312   32.771   2.9200 -5.225338 4.897020 
1 1 1    8    7   38 o   12.372   3.4016   0.5924   0.9824   2.2211   1.5268  -2.3470   2.7556   14.236   4.6583   10.509   4.9581 3.726862 6.803169 
1 1 1    8    7   39 o   41.935   1.8909   18.094   1.1073   20.327   2.5098   16.331   1.9814   44.125   2.8440   39.744   2.4927 4.380154 3.781809 
1 1 1    8    7   40 o   16.946   3.3248   3.3837   0.8322   3.9813   1.6957   2.8078   1.6343   18.414   4.6106   15.479   4.7917 2.934394 6.649658 
1 1 1    8    7   41 o   56.196   1.7434   32.914   1.3838   35.156   2.7955   30.717   2.7402   58.147   2.4038   54.245   2.5258 3.902737 3.486834 
1 1 1    8    7   42 o   40.908   2.0382   17.803   1.1761   16.322   2.2303   19.455   2.4883   39.142   2.8489   42.673   2.9156 -3.530613 4.076376 
1 1 1    8    8    0 o  203.620   1.9911  414.743   5.7331  410.376   11.498  419.085   11.434  202.551   2.8384  204.689   2.7930 -2.138870 3.982154 
1 1 1    8    8    1 o  234.481   2.2747  548.721   7.5244  583.044   15.907  517.911   14.279  241.421   3.2944  227.541   3.1376 13.88023 4.549475 
1 1 1    8    8    2 o  628.915   10.426  3968.62  131.144  3968.62  131.144  ?   ?   628.915   10.426  ?   ?       ?      ? 
1 1 1    8    8    3 o  342.744   2.9984  1173.52   14.498  1131.07   27.596  1220.49   30.545  336.231   4.1037  349.258   4.3728 -13.02719 5.996826 
1 1 1    8    8    4 o  369.838   3.2484  1368.58   16.988  1371.74   34.271  1365.47   33.688  370.260   4.6280  369.415   4.5596 0.8451538 6.496771 
1 1 1    8    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8    6 o  518.273   6.0877  2687.95   44.566  2824.57   92.627  2561.25   85.893  530.936   8.7230  505.609   8.4940 25.32730 12.17533 
1 1 1    8    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8    9 o  536.627   5.5094  2857.76   39.379  2752.53   64.933  3019.91  100.061  524.362   6.1916  548.892   9.1148 -24.53015 11.01890 
1 1 1    8    8   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8   11 o  320.279   2.8661  1026.47   12.980  1009.08   26.020  1043.78   25.900  317.570   4.0967  322.988   4.0094 -5.417725 5.732245 
1 1 1    8    8   12 o   85.254   1.1697   71.599   1.3908   57.680   2.4760   89.438   3.1734   75.943   1.6302   94.566   1.6779 -18.62311 2.339390 
1 1 1    8    8   13 o  253.038   2.3988  640.715   8.5800  638.714   17.452  642.650   16.878  252.646   3.4538  253.429   3.3298 -0.7828827 4.797589 
1 1 1    8    8   14 o  425.478   5.0696  1813.29   43.140  1813.29   43.140  ?   ?   425.478   5.0696  ?   ?       ?      ? 
1 1 1    8    8   15 o  261.033   2.3818  680.263   8.7719  733.169   18.527  632.690   16.659  270.643   3.4228  251.422   3.3130 19.22101 4.763604 
1 1 1    8    8   16 o   26.570   1.3674   7.0301   0.5075   8.8842   1.1028   5.4497   0.9400   29.801   1.8504   23.340   2.0138 6.461372 2.734816 
1 1 1    8    8   17 o   96.674   1.3901   92.207   1.8731  107.932   4.3069   80.105   3.3147  103.864   2.0734   89.483   1.8521 14.38023 2.780141 
1 1 1    8    8   18 o  334.932   3.1021  1124.36   14.690  1161.09   29.903  1088.90   28.874  340.306   4.3935  329.559   4.3807 10.74622 6.204290 
1 1 1    8    8   19 o  107.110   1.3684  114.309   2.0648  101.950   3.8769  128.391   4.4175  100.943   1.9203  113.277   1.9499 -12.33493 2.736726 
1 1 1    8    8   20 o  192.076   2.3121  367.812   6.0950  357.829   10.592  381.342   14.355  189.059   2.8013  195.094   3.6791 -6.034485 4.624201 
1 1 1    8    8   21 o   75.335   1.2389   55.682   1.2949   46.611   2.2518   67.959   3.0474   68.257   1.6495   82.414   1.8489 -14.15651 2.477715 
1 1 1    8    8   22 o  200.406   1.9716  402.216   5.5878  398.383   11.124  406.084   11.228  199.447   2.7886  201.366   2.7880 -1.918686 3.943276 
1 1 1    8    8   23 o  127.327   1.5984  161.338   2.8405  152.337   5.1118  172.594   6.3928  123.366   2.0718  131.288   2.4347 -7.922173 3.196870 
1 1 1    8    8   24 o   54.847   1.1992   29.659   0.9177   36.197   2.0982   24.576   1.6312   60.138   1.7445   49.555   1.6459 10.58315 2.398341 
1 1 1    8    8   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8   26 o   80.725   1.2135   64.935   1.3785   74.634   2.9676   56.522   2.5743   86.325   1.7188   75.124   1.7134 11.20129 2.426936 
1 1 1    8    8   27 o   69.841   1.1902   48.400   1.1628   38.842   2.1166   60.051   2.5805   62.262   1.6998   77.419   1.6666 -15.15722 2.380455 
1 1 1    8    8   28 o   79.200   1.3359   63.303   1.4808   68.902   2.8355   57.182   3.0996   82.910   1.7100   75.491   2.0530 7.418678 2.671847 
1 1 1    8    8   29 o   58.647   1.3332   32.721   1.0540   23.154   1.7080   48.138   2.7525   48.045   1.7775   69.250   1.9874 -21.20469 2.666333 
1 1 1    8    8   30 o   17.445   2.6804   3.2101   0.6426   3.1304   1.2595   3.2932   1.3117   17.225   3.7600   17.665   3.8209 -0.4402714 5.360726 
1 1 1    8    8   31 o   11.624   3.2532   0.6692   0.7882   1.2780   1.2411  -0.3901   2.1596   11.882   4.1874   11.365   4.9798 0.5170679 6.506409 
1 1 1    8    8   32 o   61.597   1.4167   38.052   1.2168   28.969   2.2579   48.667   2.6388   53.633   2.1050   69.561   1.8968 -15.92848 2.833496 
1 1 1    8    8   33 o   17.191   3.2339   3.0895   0.9091   5.1456   1.7418   0.8448   1.9016   21.988   4.1133   12.393   4.9912 9.594732 6.467726 
1 1 1    8    8   34 o   15.796   3.0008   2.6879   0.6973   1.9907   1.3793   3.4007   1.4100   13.844   4.4210   17.748   4.0588 -3.904472 6.001557 
1 1 1    8    8   35 o   39.323   1.8175   15.757   0.9971   15.787   2.2026   15.732   1.8217   39.288   2.8032   39.359   2.3142 -0.7102585E-01 3.635043 
1 1 1    8    8   36 f   20.891   3.1495   4.7760   0.8987   4.0550   1.6620   5.6248   1.9569   19.160   4.4233   22.622   4.4845 -3.461954 6.298913 
1 1 1    8    8   37 f   24.261   2.4959   6.2012   0.8539   6.5956   1.6865   5.7969   1.7295   25.100   3.3596   23.422   3.6920 1.677532 4.991807 
1 1 1    8    8   38 o   25.916   3.0113   7.2748   1.0619   5.4712   1.8954   9.5723   2.4146   22.050   4.4540   29.782   4.0538 -7.732145 6.022526 
1 1 1    8    8   39 f   21.606   3.3157   5.3949   0.9845   5.5265   1.9845   5.2654   1.9538   21.882   4.6718   21.329   4.7063 0.5527515 6.631373 
1 1 1    8    8   40 o   11.730   3.1831   0.8177   0.8422  -0.8571   1.7664   2.3439   1.6097   9.1450   4.2010   14.314   4.7832 -5.169205 6.366106 
1 1 1    8    8   41 o   35.857   2.1259   13.767   1.0644   16.097   2.1258   11.431   2.1320   39.113   2.7175   32.600   3.2699 6.513432 4.251725 
1 1 1    8    8   42 o   40.078   3.1185   19.333   1.5884   24.088   2.8539   13.366   3.5819   47.360   3.0129   32.795   5.4611 14.56518 6.237087 
1 1 1    8    9    0 o  458.276   3.8711  2102.12   25.080  2104.54   49.428  2099.62   50.912  458.550   5.3896  458.002   5.5581 0.5485840 7.742129 
1 1 1    8    9    1 f  148.859   1.5496  221.193   3.2444  228.646   6.9734  214.708   6.0672  151.198   2.3061  146.520   2.0704 4.678528 3.099127 
1 1 1    8    9    2 o  619.753   7.1328  3851.60   62.495  3891.27  127.273  3813.33  122.788  622.864   10.217  616.641   9.9562 6.222534 14.26560 
1 1 1    8    9    3 o  565.377   6.7589  3199.11   53.953  3390.20  112.927  3024.29  103.311  581.493   9.7101  549.261   9.4046 32.23181 13.51781 
1 1 1    8    9    4 o  355.949   3.1538  1267.24   15.871  1305.81   32.357  1230.10   31.150  361.263   4.4784  350.635   4.4419 10.62808 6.307662 
1 1 1    8    9    5 o  731.111   12.158   0.0000   0.0000  ?   ?   5366.01  177.777  ?   ?   731.111   12.158      ?      ? 
1 1 1    8    9    6 f  331.972   2.9034  1102.61   13.629  1109.97   27.083  1095.15   27.436  333.089   4.0654  330.854   4.1462 2.234863 5.806778 
1 1 1    8    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    9    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    9   10 o  343.241   3.7498  1163.03   17.184  1262.11   43.801  1099.07   28.278  355.053   6.1682  331.429   4.2660 23.62415 7.499692 
1 1 1    8    9   11 o  410.956   3.5231  1679.09   20.321  1530.36   37.177  1858.40   44.820  391.035   4.7537  430.877   5.2011 -39.84180 7.046200 
1 1 1    8    9   12 o  159.538   1.6365  253.502   3.6703  272.035   7.9810  237.723   6.7953  164.912   2.4198  154.165   2.2039 10.74673 3.273001 
1 1 1    8    9   13 f  227.393   2.1490  517.136   6.9081  532.853   14.116  502.072   13.529  230.774   3.0584  224.011   3.0197 6.763245 4.297951 
1 1 1    8    9   14 o  370.517   3.2463  1374.51   17.004  1392.25   34.689  1357.46   33.353  372.854   4.6518  368.180   4.5294 4.674377 6.492678 
1 1 1    8    9   15 o  176.853   1.8252  313.120   4.5611  327.930   9.1269  298.325   9.1177  181.038   2.5207  172.668   2.6402 8.369812 3.650331 
1 1 1    8    9   16 o  349.300   3.2258  1223.57   15.906  1243.69   30.926  1202.27   32.751  352.288   4.3893  346.312   4.7285 5.975494 6.451685 
1 1 1    8    9   17 o  243.702   3.3796   0.0000   0.0000  ?   ?   594.736   16.472  ?   ?   243.702   3.3796      ?      ? 
1 1 1    8    9   18 o  169.529   1.8637  287.419   4.4644  276.050   8.6507  299.544   9.2252  166.069   2.6046  172.988   2.6664 -6.918884 3.727407 
1 1 1    8    9   19 o  358.281   3.1570  1286.53   15.956  1311.39   33.469  1263.88   30.493  361.546   4.6287  355.016   4.2946 6.529999 6.314083 
1 1 1    8    9   20 o  134.611   1.6624  181.265   3.1629  185.269   6.4881  177.457   6.1716  136.059   2.3843  133.163   2.3173 2.896469 3.324882 
1 1 1    8    9   21 o  267.134   2.5068  715.016   9.4681  737.187   19.225  693.500   18.656  271.214   3.5442  263.055   3.5461 8.159332 5.013560 
1 1 1    8    9   22 o   72.184   1.1402   50.921   1.1391   67.326   2.6911   38.879   1.9753   82.031   1.6403   62.338   1.5843 19.69293 2.280495 
1 1 1    8    9   23 o  208.445   2.1069  435.171   6.2075  414.594   12.134  456.723   12.709  203.402   2.9829  213.488   2.9765 -10.08545 4.213887 
1 1 1    8    9   24 o   76.020   1.3148   58.321   1.3970   65.354   2.7034   50.802   2.8907   80.808   1.6727   71.232   2.0291 9.576294 2.629681 
1 1 1    8    9   25 o   97.654   1.3222   95.175   1.8158   90.225   3.3761  100.937   3.9291   94.923   1.7784  100.386   1.9570 -5.462730 2.644307 
1 1 1    8    9   26 o   51.398   1.3321   26.659   0.9545   28.763   1.7940   24.266   2.0398   53.591   1.6738   49.204   2.0728 4.387295 2.664244 
1 1 1    8    9   27 o  176.272   1.9393  309.210   4.7757  277.681   8.5494  349.111   10.820  166.251   2.5712  186.293   2.9039 -20.04189 3.878641 
1 1 1    8    9   28 o   26.459   1.8340   7.1494   0.6697   5.3299   1.3332   8.9856   1.3455   23.006   2.8976   29.913   2.2491 -6.906818 3.668065 
1 1 1    8    9   29 o   56.769   1.3992   32.395   1.1213   30.305   2.2518   34.468   2.2333   54.935   2.0495   58.603   1.9055 -3.668041 2.798442 
1 1 1    8    9   30 o   46.460   1.4589   22.133   0.9296   25.971   1.7510   17.790   1.9814   50.875   1.7209   42.045   2.3563 8.830502 2.917854 
1 1 1    8    9   31 o  119.890   1.8606  143.508   3.0933  131.475   5.4282  159.449   7.1915  114.217   2.3763  125.562   2.8637 -11.34506 3.721252 
1 1 1    8    9   32 o   22.634   2.5340   4.9625   0.7646   3.8738   1.2165   6.8045   2.0582   19.524   3.1154   25.744   3.9975 -6.219864 5.068056 
1 1 1    8    9   33 o   73.180   1.6185   54.493   1.6521   49.935   3.5297   58.503   3.1058   70.203   2.5139   76.157   2.0391 -5.954208 3.236913 
1 1 1    8    9   34 o   44.215   1.4198   19.696   0.8823   16.512   1.6650   23.286   1.8770   40.413   2.0600   48.017   1.9545 -7.604820 2.839679 
1 1 1    8    9   35 o   57.752   1.4694   33.822   1.1972   36.867   2.4146   30.827   2.3747   60.360   2.0001   55.144   2.1531 5.216557 2.938812 
1 1 1    8    9   36 f   89.219   1.6065   80.760   2.0199   91.091   4.2885   71.562   3.8185   94.598   2.2667   83.839   2.2773 10.75807 3.213085 
1 1 1    8    9   37 o   45.372   1.7481   21.262   1.0952   22.395   1.9876   19.873   2.4392   46.879   2.1199   43.866   2.7803 3.012882 3.496273 
1 1 1    8    9   38 o   12.671   3.4705   1.3038   0.9004   1.7818   1.5790   0.6697   2.0951   13.233   4.7172   12.109   5.0917 1.124727 6.941000 
1 1 1    8    9   39 o   27.366   2.3691   8.1232   0.8853   5.9843   1.8002   10.193   1.7418   23.494   3.8312   31.237   2.7880 -7.743816 4.738288 
1 1 1    8    9   40 o   9.2383   2.9093  -0.2769   0.7699  -0.6574   1.4653   0.1444   1.6220   8.4683   3.8638   10.008   4.3505 -1.539971 5.818594 
1 1 1    8    9   41 o   33.868   2.4260   12.432   1.1379   12.740   2.5835   12.190   2.0337   33.930   3.8072   33.807   3.0078 0.1225128 4.851967 
1 1 1    8    9   42 o   27.390   3.6935   10.434   1.1704   12.829   1.7879   5.8952   3.3884   34.879   2.5630   19.900   6.9281 14.97926 7.386962 
1 1 1    8   10    0 o  208.506   2.0017  434.062   5.8906  395.225   11.299  476.362   12.306  198.780   2.8420  218.233   2.8196 -19.45282 4.003389 
1 1 1    8   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10    2 f  547.196   6.6238  2994.79   51.075  3136.51  108.749  2869.28   96.307  559.325   9.7214  535.066   8.9996 24.25946 13.24757 
1 1 1    8   10    3 o  530.122   6.3896  2813.49   47.850  2705.65   92.363  2929.41   99.287  519.611   8.8877  540.633   9.1825 -21.02130 12.77923 
1 1 1    8   10    4 o  447.766   4.6983  2007.34   28.118  2006.92   69.701  2007.63   47.131  447.630   7.7855  447.903   5.2613 -0.2731934 9.396544 
1 1 1    8   10    5 o  437.353   3.6745  1900.77   22.552  2111.87   49.816  1726.15   41.208  459.372   5.4221  415.335   4.9608 44.03772 7.349079 
1 1 1    8   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10    8 o  259.468   2.4432  673.051   8.9599  695.635   18.417  651.654   17.449  263.703   3.4919  255.233   3.4182 8.470657 4.886499 
1 1 1    8   10    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   10 o  179.163   1.8268  321.070   4.6220  320.913   9.5386  321.217   8.9672  179.119   2.6626  179.207   2.5019 -0.8731079E-01 3.653641 
1 1 1    8   10   11 o  258.711   2.3574  665.798   8.5754  736.785   18.699  605.669   15.839  271.371   3.4453  246.051   3.2187 25.32054 4.714891 
1 1 1    8   10   12 o   88.979   1.1519   76.113   1.3976  103.615   3.5236   58.033   2.3163  101.784   1.7309   76.175   1.5204 25.60884 2.303824 
1 1 1    8   10   13 o  112.829   1.3929  127.158   2.2169  131.531   4.6694  123.205   4.2209  114.672   2.0360  110.986   1.9016 3.686569 2.785891 
1 1 1    8   10   14 o  177.306   1.7473  313.584   4.3693  290.442   8.2637  339.548   9.2713  170.387   2.4250  184.225   2.5163 -13.83858 3.494602 
1 1 1    8   10   15 o  230.887   2.2246  529.383   7.2022  593.556   15.999  476.842   13.099  243.503   3.2852  218.272   3.0006 25.23085 4.449278 
1 1 1    8   10   16 o  237.254   2.3706  563.645   7.9529  567.020   15.781  560.216   16.033  237.974   3.3157  236.535   3.3891 1.438797 4.741268 
1 1 1    8   10   17 o  208.640   2.1435  435.581   6.3213  422.261   12.334  449.584   12.967  205.372   3.0029  211.908   3.0596 -6.535507 4.286969 
1 1 1    8   10   18 o  241.284   2.3099  582.868   7.8792  605.168   16.057  561.383   15.471  245.814   3.2662  236.754   3.2672 9.059647 4.619795 
1 1 1    8   10   19 o  136.316   1.5061  184.800   2.8862  206.469   6.3037  166.499   5.3238  143.639   2.1943  128.994   2.0636 14.64510 3.012196 
1 1 1    8   10   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   21 o   82.200   1.3758   67.627   1.5988   66.853   3.2348   68.383   3.1611   81.735   1.9789   82.666   1.9120 -0.9318542 2.751623 
1 1 1    8   10   22 o   94.237   1.3123   89.201   1.7387  100.605   3.4867   77.857   3.4683  100.272   1.7386   88.202   1.9661 12.06931 2.624574 
1 1 1    8   10   23 o  132.077   1.5616  174.541   2.9140  163.258   5.6771  186.439   5.9873  127.694   2.2229  136.461   2.1938 -8.767097 3.123145 
1 1 1    8   10   24 o   51.316   1.4501   26.685   1.0337   32.305   2.0613   21.031   2.0736   56.808   1.8143   45.823   2.2626 10.98558 2.900178 
1 1 1    8   10   25 o  112.260   1.4764  126.704   2.2958  130.065   4.1472  122.536   5.1425  113.961   1.8196  110.560   2.3257 3.400299 2.952892 
1 1 1    8   10   26 o   98.998   1.3204   98.198   1.8486   98.854   3.6987   97.542   3.6956   99.329   1.8618   98.667   1.8728 0.6623459 2.640773 
1 1 1    8   10   27 o   61.313   1.2722   37.745   1.0977   43.119   2.2456   32.606   2.1473   65.596   1.7117   57.029   1.8826 8.566456 2.544473 
1 1 1    8   10   28 o   94.417   1.4175   89.543   1.8839   87.859   3.9629   91.069   3.5912   93.551   2.1180   95.284   1.8845 -1.732285 2.835000 
1 1 1    8   10   29 o   25.463   2.6576   7.3894   0.8248   2.8047   1.6435   12.008   1.6558   16.376   4.7445   34.550   2.3962 -18.17371 5.315279 
1 1 1    8   10   30 o   11.641   3.0320   0.9528   0.6835   1.8493   1.4653   0.1690   1.2810   13.753   4.5636   9.5292   3.9930 4.223748 6.063917 
1 1 1    8   10   31 o   57.894   1.2915   33.709   1.0556   32.532   2.1535   34.840   2.0705   56.893   1.8926   58.896   1.7578 -2.003223 2.582950 
1 1 1    8   10   32 o   64.064   1.2000   41.023   1.0818   36.763   2.0091   45.994   2.3439   60.486   1.6608   67.642   1.7326 -7.155060 2.400025 
1 1 1    8   10   33 o   60.006   1.4696   36.553   1.2369   31.976   2.5129   40.990   2.4361   56.242   2.2340   63.770   1.9101 -7.527546 2.939228 
1 1 1    8   10   34 o   39.188   1.8564   15.591   1.0098   16.134   2.2948   15.163   1.8033   39.720   2.8887   38.656   2.3325 1.064098 3.712828 
1 1 1    8   10   35 o   78.487   1.4603   62.425   1.6175   68.487   3.3024   56.605   3.1703   82.251   2.0075   74.723   2.1214 7.528015 2.920666 
1 1 1    8   10   36 o   20.855   3.1365   4.7134   0.8812   3.8769   1.5391   5.8337   2.0613   18.771   4.2047   22.939   4.6552 -4.167772 6.272967 
1 1 1    8   10   37 o   53.315   1.7950   28.714   1.3145   25.670   2.2456   33.012   3.1703   50.126   2.2400   56.505   2.8053 -6.379124 3.589917 
1 1 1    8   10   38 o   67.910   1.5885   47.073   1.5185   44.593   2.8385   49.926   3.2655   66.061   2.1484   69.760   2.3405 -3.699516 3.177083 
1 1 1    8   10   39 o   31.932   2.3858   10.881   1.0610   10.813   2.3439   10.936   1.9384   31.637   3.7044   32.228   3.0074 -0.5905266 4.771503 
1 1 1    8   10   40 o   26.069   2.2837   7.3054   0.8382   7.5479   1.6159   7.0441   1.7418   26.624   3.0347   25.514   3.4134 1.109112 4.567323 
1 1 1    8   10   41 o   21.705   3.0408   5.4816   0.8979   5.0688   1.6988   5.9443   1.9046   20.878   4.2160   22.531   4.3830 -1.653099 6.081612 
1 1 1    8   10   42 o   33.134   4.7572   14.350   2.0126   22.426   5.5972   9.8150   3.1427   39.038   7.4363   27.231   5.9352 11.80735 9.514486 
1 1 1    8   11    0 o  310.934   2.7620  967.201   12.145  963.750   24.327  970.641   24.253  310.379   3.9189  311.488   3.8932 -1.108429 5.524017 
1 1 1    8   11    1 o  531.434   6.4130  2828.88   48.161  2898.50   99.167  2763.14   93.634  537.769   9.2202  525.100   8.9159 12.66870 12.82598 
1 1 1    8   11    2 o   59.055   1.2979   34.876   1.5329   34.876   1.5329  ?   ?    59.055   1.2979  ?   ?       ?      ? 
1 1 1    8   11    3 o  352.177   3.0951  1235.11   15.302  1323.97   33.537  1160.55   28.143  363.762   4.6097  340.592   4.1314 23.17047 6.190183 
1 1 1    8   11    4 o  465.029   5.8481  2165.71   38.436  2130.50   75.018  2202.70   78.821  461.168   8.1335  468.890   8.4051 -7.721649 11.69613 
1 1 1    8   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11    7 f  550.298   5.8293  2958.03   41.386  2735.61   64.973  3348.29  114.002  522.746   6.2146  577.851   9.8643 -55.10486 11.65869 
1 1 1    8   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11    9 o  239.995   2.6493  574.838   8.7601  565.825   15.403  586.724   20.312  237.832   3.2382  242.157   4.1940 -4.325455 5.298630 
1 1 1    8   11   10 o  108.659   1.2484  117.059   1.9023  103.548   3.4591  133.570   4.2271  101.753   1.6997  115.566   1.8289 -13.81252 2.496767 
1 1 1    8   11   11 o  438.386   3.7001  1923.58   22.930  1880.57   44.894  1968.47   46.869  433.385   5.1795  443.386   5.2854 -10.00125 7.400163 
1 1 1    8   11   12 o  178.937   1.8046  319.905   4.5589  308.644   8.7429  332.175   9.5263  175.652   2.4887  182.222   2.6139 -6.569763 3.609184 
1 1 1    8   11   13 o  195.855   1.9195  383.524   5.3133  401.605   10.909  366.354   10.359  200.352   2.7224  191.358   2.7066 8.994400 3.838911 
1 1 1    8   11   14 o  139.155   2.0608   0.0000   0.0000  ?   ?   193.708   5.7354  ?   ?   139.155   2.0608      ?      ? 
1 1 1    8   11   15 f  127.251   1.4983  158.514   2.6113  186.765   6.3928  139.005   4.4145  136.623   2.3396  117.879   1.8725 18.74417 2.996631 
1 1 1    8   11   16 o   73.827   1.1800   53.676   1.2136   45.613   2.1412   64.226   2.8017   67.527   1.5854   80.127   1.7483 -12.59946 2.360080 
1 1 1    8   11   17 o   62.190   1.2881   38.537   1.1148   37.223   1.9999   40.191   2.5190   61.000   1.6392   63.380   1.9873 -2.379616 2.576100 
1 1 1    8   11   18 o   73.614   1.1812   53.814   1.2212   63.111   2.6726   45.991   2.2487   79.426   1.6825   67.803   1.6583 11.62309 2.362322 
1 1 1    8   11   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11   20 o  147.163   1.6475  216.584   3.4263  206.936   6.6632  226.796   7.0533  143.792   2.3169  150.533   2.3428 -6.740692 3.294973 
1 1 1    8   11   21 o  219.126   2.1909  476.776   6.6863  523.456   15.265  440.392   11.898  228.554   3.3394  209.698   2.8369 18.85594 4.381757 
1 1 1    8   11   22 o  130.532   1.5132  170.912   2.7779  177.061   5.3084  164.161   5.8276  133.009   1.9955  128.056   2.2754 4.952637 3.026470 
1 1 1    8   11   23 o   70.218   1.2540   49.237   1.2420   46.685   2.3562   52.083   2.6266   68.300   1.7249   72.137   1.8205 -3.837051 2.507926 
1 1 1    8   11   24 o   34.881   2.0348   12.142   0.9994   10.927   1.8647   13.544   2.1535   33.012   2.8243   36.749   2.9299 -3.737804 4.069549 
1 1 1    8   11   25 o  114.739   1.4104  131.846   2.2869  129.485   4.4513  134.342   4.7032  113.687   1.9577  115.791   2.0309 -2.104401 2.820856 
1 1 1    8   11   26 o  138.638   1.6586  193.048   3.2469  203.292   6.4481  182.658   6.5403  142.363   2.2647  134.914   2.4239 7.448349 3.317218 
1 1 1    8   11   27 o  126.267   1.5681  159.921   2.7973  156.755   5.4221  163.295   5.7784  124.986   2.1691  127.547   2.2652 -2.560883 3.136246 
1 1 1    8   11   28 o   25.626   2.0184   6.7410   0.7077   5.6187   1.5452   7.6892   1.3056   23.591   3.2751   27.660   2.3600 -4.069820 4.036805 
1 1 1    8   11   29 o   75.768   1.3563   57.668   1.4503   63.120   2.9522   52.402   2.8508   79.299   1.8614   72.237   1.9732 7.062492 2.712671 
1 1 1    8   11   30 o   37.487   1.7698   14.077   0.9331   15.658   2.0306   12.733   1.7265   39.414   2.5759   35.559   2.4276 3.855312 3.539590 
1 1 1    8   11   31 o   13.774   3.2298   1.8609   0.7330   2.1596   1.5452   1.5913   1.3947   14.591   4.6812   12.956   4.4511 1.635459 6.459589 
1 1 1    8   11   32 o   15.250   3.4293   2.3591   0.8517   3.0843   1.7111   1.6404   1.6957   16.967   4.8172   13.533   4.8820 3.434246 6.858539 
1 1 1    8   11   33 o   76.368   1.3033   58.650   1.4005   56.764   2.6235   60.810   3.0044   75.083   1.7471   77.653   1.9345 -2.569443 2.606642 
1 1 1    8   11   34 f   82.478   1.4847   68.854   1.7316   67.569   3.4222   70.171   3.5051   81.702   2.0943   83.255   2.1051 -1.553078 2.969430 
1 1 1    8   11   35 o   90.238   1.4964   82.634   1.9077   78.969   3.8339   86.265   3.7970   88.210   2.1731   92.265   2.0577 -4.054947 2.992734 
1 1 1    8   11   36 o   25.110   2.3452   6.5835   0.8271   5.6801   1.6435   7.4987   1.6650   23.306   3.5259   26.914   3.0932 -3.608255 4.690430 
1 1 1    8   11   37 o   63.453   1.5878   41.152   1.4241   40.944   2.7955   41.368   2.9030   63.312   2.2077   63.593   2.2825 -0.2809753 3.175507 
1 1 1    8   11   38 o   14.029   3.2704   1.9674   0.7913   3.3884   1.7510   0.7956   1.4438   17.173   4.8724   10.886   4.3637 6.286381 6.540804 
1 1 1    8   11   39 o   27.330   2.3231   7.9449   0.8895   9.6031   1.8708   6.4420   1.6957   30.137   3.1039   24.524   3.4574 5.613121 4.646255 
1 1 1    8   11   40 f   19.863   3.5489   4.9003   1.0064   3.9444   2.3286   5.6279   1.7725   17.592   5.7529   22.135   4.1571 -4.542603 7.097701 
1 1 1    8   11   41 o   9.3897   2.8658  -0.1479   0.7013  -1.1796   1.2165   1.2564   1.6558   6.9494   3.2842   11.830   4.6973 -4.880652 5.731603 
1 1 1    8   11   42 o   26.026   7.0997   0.0000   0.0000  ?   ?    10.171   3.7970  ?   ?    26.026   7.0997      ?      ? 
1 1 1    8   12    0 o  755.422   12.263   0.0000   0.0000  ?   ?   5729.18  185.272  ?   ?   755.422   12.263      ?      ? 
1 1 1    8   12    1 o  636.547   10.728   0.0000   0.0000  ?   ?   4064.19  136.581  ?   ?   636.547   10.728      ?      ? 
1 1 1    8   12    2 o  264.381   2.3544  698.405   8.7905  724.804   18.306  674.018   16.911  269.181   3.4003  259.582   3.2574 9.598602 4.708819 
1 1 1    8   12    3 o  169.735   3.3383   0.0000   0.0000  ?   ?   288.187   11.333  ?   ?   169.735   3.3383      ?      ? 
1 1 1    8   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   12    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   12    6 o  528.307   4.3696  2792.32   32.606  2854.51   67.569  2734.32   63.016  533.974   6.3269  522.640   6.0286 11.33490 8.739250 
1 1 1    8   12    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   12    8 o  350.402   4.1772  1228.20   20.682  1268.18   42.710  1190.66   40.099  355.921   5.9999  344.883   5.8134 11.03760 8.354322 
1 1 1    8   12    9 o  204.976   1.9615  415.883   5.6181  471.945   12.727  371.580   10.058  217.211   2.9297  192.741   2.6091 24.46939 3.923100 
1 1 1    8   12   10 o  107.047   1.2778  114.631   1.9338  117.814   3.8646  111.443   3.8707  108.535   1.7803  105.559   1.8334 2.975967 2.555599 
1 1 1    8   12   11 o  212.662   2.0007  451.741   6.0075  429.957   11.517  475.496   12.558  207.312   2.7777  218.012   2.8802 -10.69930 4.001375 
1 1 1    8   12   12 o  236.783   2.1586  553.615   7.0999  630.629   16.494  495.406   12.466  251.042   3.2850  222.525   2.8011 28.51715 4.317106 
1 1 1    8   12   13 o  232.470   2.2117  540.827   7.2706  531.379   14.518  550.305   14.564  230.435   3.1502  234.505   3.1053 -4.070236 4.423440 
1 1 1    8   12   14 o  285.036   2.5775  813.588   10.376  808.728   21.341  818.187   20.195  284.197   3.7547  285.875   3.5322 -1.678467 5.154977 
1 1 1    8   12   15 o  150.470   1.7298  225.989   3.6593  217.719   6.8137  235.582   7.9042  147.509   2.3096  153.430   2.5758 -5.921173 3.459641 
1 1 1    8   12   16 o  106.935   1.4121  114.283   2.1299  117.353   4.4790  111.498   4.0612  108.301   2.0678  105.569   1.9235 2.732628 2.824126 
1 1 1    8   12   17 o  385.417   4.8927   0.0000   0.0000  ?   ?   1490.38   37.715  ?   ?   385.417   4.8927      ?      ? 
1 1 1    8   12   18 o   83.929   1.2161   70.183   1.4376   64.672   2.6880   76.520   3.0904   80.402   1.6716   87.455   1.7669 -7.053574 2.432296 
1 1 1    8   12   19 o  168.007   1.9514  281.004   4.5983  262.081   8.4111  303.824   10.144  161.812   2.5990  174.202   2.9115 -12.38911 3.902793 
1 1 1    8   12   20 f  238.057   2.2365  567.675   7.5247  567.825   14.743  567.518   15.369  238.098   3.0959  238.016   3.2286 0.8132935E-01 4.473083 
1 1 1    8   12   21 o  107.758   1.4036  116.154   2.1185  116.840   4.6141  115.572   3.9168  108.046   2.1353  107.470   1.8223 0.5754852 2.807147 
1 1 1    8   12   22 o   94.911   1.2898   90.062   1.7277   87.881   3.3085   92.446   3.6157   93.712   1.7653   96.111   1.8810 -2.398628 2.579619 
1 1 1    8   12   23 o  119.476   1.4860  142.768   2.5084  135.960   4.8507  150.058   5.1947  116.532   2.0813  122.421   2.1217 -5.889549 2.972071 
1 1 1    8   12   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   12   25 o   80.533   1.1974   64.921   1.3614   59.265   2.6511   70.892   2.7986   76.926   1.7232   84.139   1.6631 -7.212845 2.394806 
1 1 1    8   12   26 o  100.140   1.3643  100.283   1.9275  106.967   4.0735   94.280   3.6587  103.294   1.9718   96.986   1.8862 6.308769 2.728698 
1 1 1    8   12   27 o  117.155   1.4282  138.089   2.3558  147.911   4.6080  127.817   4.8200  121.451   1.8971  112.859   2.1354 8.592140 2.856351 
1 1 1    8   12   28 o   70.138   1.2639   49.344   1.2531   49.643   2.4668   49.035   2.5467   70.358   1.7530   69.918   1.8212 0.4402390 2.527836 
1 1 1    8   12   29 o   93.218   1.3680   87.088   1.7753   85.577   3.2041   88.965   3.9813   92.351   1.7347   94.085   2.1158 -1.733170 2.736049 
1 1 1    8   12   30 o   10.498   3.0324  -0.0384   0.7087  -1.0967   1.1489   1.6650   1.8493   7.0455   3.2947   13.950   5.0918 -6.904390 6.064740 
1 1 1    8   12   31 o   43.601   1.6814   19.163   1.0360   18.782   2.0152   19.566   2.1320   43.162   2.3345   44.040   2.4205 -0.8774834 3.362841 
1 1 1    8   12   32 o   85.964   1.5131   74.220   1.8309   68.788   3.4099   80.517   3.9537   82.608   2.0639   89.320   2.2132 -6.712280 3.026223 
1 1 1    8   12   33 o   44.829   1.7411   20.398   1.1011   18.466   2.1719   22.386   2.2333   42.651   2.5461   47.006   2.3756 -4.354496 3.482260 
1 1 1    8   12   34 o   55.889   1.3413   31.441   1.0568   28.348   1.9937   34.929   2.2487   52.980   1.8816   58.799   1.9122 -5.818771 2.682694 
1 1 1    8   12   35 o   82.597   1.5773   69.195   1.8362   66.644   3.4714   72.060   3.8984   81.035   2.1419   84.159   2.3161 -3.124039 3.154658 
1 1 1    8   12   36 o   16.396   3.4012   3.0009   0.8431   3.2747   1.5882   2.6911   1.7971   17.120   4.5568   15.672   5.0505 1.447472 6.802325 
1 1 1    8   12   37 o   43.906   1.6038   19.236   0.9665   16.245   1.6343   23.565   2.3654   39.927   2.0466   47.886   2.4699 -7.958652 3.207643 
1 1 1    8   12   38 o   35.785   1.8462   13.144   0.9273   10.989   1.7111   15.695   2.0244   32.598   2.6245   38.972   2.5973 -6.373569 3.692442 
1 1 1    8   12   39 o   43.718   1.8833   19.731   1.1532   22.905   2.5835   17.172   2.0828   46.794   2.7606   40.641   2.5624 6.152451 3.766535 
1 1 1    8   12   40 o   20.729   3.0932   5.1848   0.8875   6.7553   1.6220   3.2870   1.9599   25.077   3.2341   16.381   5.2738 8.695808 6.186484 
1 1 1    8   12   41 o   29.754   2.9630   10.264   1.1679   13.311   2.3685   7.2991   2.3040   34.933   3.3901   24.575   4.8606 10.35781 5.926039 
1 1 1    8   12   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13    0 o  279.495   3.2014  773.992   11.744  815.959   30.702  747.995   19.019  285.539   5.3761  273.451   3.4775 12.08887 6.402761 
1 1 1    8   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13    5 o  437.619   3.6648  1916.38   22.678  1935.44   45.917  1897.77   44.808  439.768   5.2206  435.471   5.1448 4.296753 7.329647 
1 1 1    8   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13    8 o  568.171   5.7776  3226.25   44.080  3284.49  108.810  3186.58   74.097  572.247   9.5073  564.094   6.5677 8.152100 11.55524 
1 1 1    8   13    9 o  322.678   2.8557  1041.24   13.022  1072.66   26.806  1011.55   25.326  327.407   4.0937  317.950   3.9826 9.456665 5.711385 
1 1 1    8   13   10 o  312.669   2.8307  974.323   12.443  1043.68   27.037  915.185   23.052  322.924   4.1862  302.414   3.8114 20.50998 5.661374 
1 1 1    8   13   11 o  284.174   2.6041  802.183   10.373  889.211   23.055  731.006   18.856  298.070   3.8674  270.278   3.4882 27.79190 5.208165 
1 1 1    8   13   12 o  203.328   1.9214  413.098   5.5121  426.703   11.585  400.748   10.515  206.515   2.8048  200.142   2.6270 6.373108 3.842894 
1 1 1    8   13   13 o  253.100   2.3378  640.597   8.3579  621.548   16.131  661.079   17.344  249.203   3.2365  256.996   3.3745 -7.793106 4.675694 
1 1 1    8   13   14 o  178.513   1.8085  318.757   4.5630  302.174   8.9395  336.046   9.3204  173.772   2.5722  183.254   2.5430 -9.482162 3.617069 
1 1 1    8   13   15 o   96.866   1.3016   92.381   1.7474  107.286   4.1073   81.343   3.0413  103.556   1.9831   90.176   1.6863 13.37988 2.603148 
1 1 1    8   13   16 o  183.885   1.9241  338.395   5.0005  357.390   10.178  320.047   9.8304  188.959   2.6931  178.811   2.7488 10.14784 3.848186 
1 1 1    8   13   17 o  133.893   1.5750  179.382   2.9811  180.594   6.0764  178.216   5.8522  134.336   2.2617  133.451   2.1926 0.8843231 3.150025 
1 1 1    8   13   18 o  115.403   1.4273  133.359   2.3265  128.990   4.7247  137.598   4.5834  113.537   2.0807  117.269   1.9542 -3.731544 2.854531 
1 1 1    8   13   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13   20 o  134.911   1.4900  181.176   2.8015  191.975   6.3252  172.591   5.0289  138.490   2.2836  131.331   1.9146 7.159637 2.980039 
1 1 1    8   13   21 o   46.993   1.3844   21.918   0.9098   27.362   2.0060   17.400   1.6650   52.290   1.9182   41.697   1.9966 10.59333 2.768702 
1 1 1    8   13   22 o  257.193   2.4671  663.380   8.9728  652.145   17.818  674.777   18.076  254.999   3.4937  259.388   3.4843 -4.388901 4.934163 
1 1 1    8   13   23 o  144.895   1.6872  210.024   3.4403  205.584   6.4666  215.071   7.3513  143.274   2.2567  146.516   2.5087 -3.242172 3.374366 
1 1 1    8   13   24 o  167.548   1.7898  280.957   4.2292  269.466   8.0241  293.763   8.9426  163.947   2.4471  171.149   2.6125 -7.201553 3.579630 
1 1 1    8   13   25 o   47.979   1.4410   22.979   0.9689   18.518   1.8094   28.121   2.0859   42.982   2.1048   52.975   1.9687 -9.992828 2.882046 
1 1 1    8   13   26 o  157.712   1.7326  249.882   3.8551  252.767   7.4465  246.786   7.9933  158.683   2.3463  156.741   2.5499 1.942703 3.465132 
1 1 1    8   13   27 o   50.893   1.1894   26.041   0.8523   23.771   1.7295   28.247   1.6804   48.693   1.7760   53.094   1.5825 -4.400681 2.378700 
1 1 1    8   13   28 o   39.691   1.3711   15.813   0.7672   15.836   1.4684   15.787   1.6067   39.729   1.8480   39.654   2.0258 0.7489777E-01 2.742131 
1 1 1    8   13   29 o   41.976   1.4403   17.721   0.8468   21.519   1.7756   14.257   1.6189   46.292   1.9178   37.659   2.1495 8.632412 2.880673 
1 1 1    8   13   30 o   40.313   1.3653   16.443   0.7656   12.537   1.4807   20.625   1.5852   35.304   2.0971   45.323   1.7487 -10.01886 2.730526 
1 1 1    8   13   31 o   14.098   2.9212   1.9970   0.6497   1.0629   1.2257   3.0505   1.3824   11.285   4.1428   16.911   4.1196 -5.625510 5.842391 
1 1 1    8   13   32 o   40.319   1.4299   16.460   0.8012   17.120   1.4684   15.667   1.7633   41.249   1.7799   39.389   2.2383 1.859741 2.859778 
1 1 1    8   13   33 o   14.226   3.4485   1.9904   0.8416   1.6159   1.6620   2.3747   1.7050   13.333   4.8308   15.120   4.9226 -1.786961 6.897036 
1 1 1    8   13   34 o   52.844   1.5435   28.523   1.1358   25.774   2.4269   30.941   2.1350   50.355   2.4098   55.333   1.9293 -4.978455 3.086924 
1 1 1    8   13   35 o   33.607   1.7464   11.454   0.8247   10.402   1.5176   12.706   1.8063   31.953   2.3747   35.261   2.5613 -3.308758 3.492815 
1 1 1    8   13   36 o   10.245   2.8907   0.4612   0.6538  -0.3318   1.1950   1.4193   1.4438   8.1727   3.6312   12.316   4.4987 -4.143702 5.781338 
1 1 1    8   13   37 o   20.876   3.7353   5.1133   1.1105   4.3930   2.2211   5.8337   2.2211   19.286   5.4924   22.467   5.0641 -3.180744 7.470699 
1 1 1    8   13   38 o   30.513   2.4346   9.8480   1.0461   9.0716   1.9538   10.743   2.2518   29.279   3.3366   31.748   3.5463 -2.469830 4.869158 
1 1 1    8   13   39 o   12.432   3.6073   1.1070   0.9721   0.7311   1.6343   1.6589   2.3992   11.045   4.5615   13.819   5.5895 -2.773765 7.214539 
1 1 1    8   13   40 o   35.276   2.5887   13.591   1.2893   14.641   2.6112   12.568   2.5467   36.705   3.5570   33.847   3.7621 2.858292 5.177444 
1 1 1    8   13   41 o   14.319   3.4560   2.3219   0.9083   3.2563   1.5759   1.0506   2.1443   16.403   4.6122   12.234   5.1482 4.168464 6.911994 
1 1 1    8   14    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   14    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   14    4 o  159.625   1.7209  251.871   3.8436  297.630   8.6630  215.378   6.9089  172.504   2.5110  146.746   2.3540 25.75829 3.441865 
1 1 1    8   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   14    6 o   82.199   1.3495   67.867   1.5592   61.059   3.1795   74.419   3.0597   78.135   2.0346   86.262   1.7735 -8.127029 2.699062 
1 1 1    8   14    7 o  327.270   2.8935  1071.43   13.386  1084.19   27.325  1059.17   26.241  329.177   4.1506  325.362   4.0326 3.815063 5.786965 
1 1 1    8   14    8 o  420.266   3.6369  1767.41   21.604  1736.52   42.212  1799.79   44.252  416.513   5.0673  424.020   5.2182 -7.507141 7.273740 
1 1 1    8   14    9 o  313.987   2.6917  983.352   11.896  1043.68   25.608  931.015   22.217  322.943   3.9648  305.032   3.6417 17.91080 5.383466 
1 1 1    8   14   10 o  203.773   2.0525  408.623   5.7712  470.083   13.747  364.152   9.9471  216.755   3.1711  190.792   2.6068 25.96243 4.105060 
1 1 1    8   14   11 o  123.379   1.3471  150.579   2.3253  174.634   5.2439  131.414   4.1779  132.133   1.9843  114.624   1.8224 17.50887 2.694224 
1 1 1    8   14   12 o   40.479   1.2577   16.560   0.6490   28.904   1.5237   7.4004   1.1305   53.759   1.4172   27.199   2.0782 26.55943 2.515376 
1 1 1    8   14   13 o   63.137   1.0584   40.020   0.9342   48.875   1.9384   31.783   1.8033   69.905   1.3865   56.370   1.5995 13.53514 2.116772 
1 1 1    8   14   14 o  185.545   1.8929  341.780   4.9295  302.297   9.0040  389.548   10.893  173.803   2.5903  197.287   2.7608 -23.48415 3.785708 
1 1 1    8   14   15 o  200.521   2.0375  401.360   5.7598  428.405   12.257  377.386   10.866  206.869   2.9626  194.172   2.7979 12.69743 4.074959 
1 1 1    8   14   16 o  165.871   1.7445  274.630   4.0805  292.887   8.6630  258.373   7.7138  171.065   2.5321  160.677   2.4004 10.38789 3.489041 
1 1 1    8   14   17 o   77.764   1.1839   60.613   1.2982   57.108   2.6481   63.984   2.5467   75.553   1.7525   79.975   1.5922 -4.421799 2.367734 
1 1 1    8   14   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   14   19 o   76.647   1.2715   58.088   1.3590   51.729   2.4146   66.275   3.1089   71.907   1.6790   81.386   1.9099 -9.479027 2.542995 
1 1 1    8   14   20 o  106.243   1.3588  112.907   2.0384  122.883   4.1871  103.443   3.9721  110.816   1.8892  101.671   1.9534 9.144775 2.717536 
1 1 1    8   14   21 o  170.704   1.8992  291.743   4.5707  293.790   9.6000  289.883   8.7245  171.264   2.8027  170.144   2.5639 1.120193 3.798479 
1 1 1    8   14   22 o   83.144   1.3149   68.998   1.5330   66.712   2.8232   71.716   3.3546   81.646   1.7289   84.642   1.9816 -2.996643 2.629845 
1 1 1    8   14   23 o  163.036   1.9208  266.421   4.3808  266.195   8.0732  266.689   9.5785  162.993   2.4765  163.079   2.9368 -0.8581543E-01 3.841597 
1 1 1    8   14   24 o  152.592   1.7256  231.307   3.6789  209.725   6.5956  258.527   8.3190  144.645   2.2799  160.539   2.5910 -15.89354 3.451241 
1 1 1    8   14   25 o   61.444   1.2472   37.738   1.0784   32.204   2.0490   43.887   2.2764   56.696   1.8070   66.192   1.7195 -9.495602 2.494396 
1 1 1    8   14   26 o   99.969   1.4290  100.495   2.0078  104.853   3.8369   95.711   4.2117  102.269   1.8759   97.669   2.1561 4.599571 2.857931 
1 1 1    8   14   27 o  124.634   1.5879  156.320   2.7851  162.002   5.3422  150.132   5.8184  127.038   2.1026  122.230   2.3801 4.807938 3.175801 
1 1 1    8   14   28 o   79.317   1.4999   62.069   1.5743   57.959   2.5528   68.681   4.1073   76.021   1.6790   82.613   2.4858 -6.591522 2.999754 
1 1 1    8   14   29 o   49.618   1.5364   24.806   1.0744   22.395   2.1443   27.227   2.1535   47.184   2.2722   52.052   2.0686 -4.868317 3.072791 
1 1 1    8   14   30 o   95.879   1.5375   91.980   2.0444   87.804   3.6219   97.392   4.6940   93.460   1.9377   98.298   2.3877 -4.837952 3.074977 
1 1 1    8   14   31 o   48.885   1.4607   23.511   0.9764   20.466   1.6435   27.967   2.4054   45.114   1.8215   52.655   2.2841 -7.541100 2.921467 
1 1 1    8   14   32 o   13.924   3.0461   1.8758   0.7179   0.6728   1.4131   3.1181   1.4592   10.838   4.3280   17.011   4.2876 -6.173050 6.092246 
1 1 1    8   14   33 o   48.971   1.4021   24.086   0.9236   23.473   1.5514   24.988   2.2825   48.290   1.6063   49.653   2.2984 -1.363178 2.804110 
1 1 1    8   14   34 o   18.060   2.9559   3.6762   0.8275   5.6893   1.4561   1.0260   1.9169   23.525   3.0949   12.596   5.0369 10.92853 5.911718 
1 1 1    8   14   35 f   80.769   1.6047   66.309   1.8301   63.870   3.5144   68.960   3.8185   79.252   2.2172   82.285   2.3203 -3.032593 3.209318 
1 1 1    8   14   36 o   27.701   2.5050   8.0274   0.9659   6.0395   1.7787   10.389   2.1135   23.897   3.7215   31.505   3.3543 -7.607208 5.010088 
1 1 1    8   14   37 o   37.495   2.0631   14.622   1.0620   14.540   1.8647   14.730   2.4668   37.577   2.4812   37.412   3.2968 0.1653900 4.126171 
1 1 1    8   14   38 o   20.185   3.6361   4.8816   1.1096   6.9611   2.1934   2.7525   2.2456   24.691   4.6129   15.680   5.6218 9.011630 7.272152 
1 1 1    8   14   39 o   33.817   2.2866   12.123   1.0675   8.5340   1.9476   16.475   2.3624   28.157   3.4586   39.476   2.9921 -11.31932 4.573232 
1 1 1    8   14   40 o   25.705   2.9673   7.4975   1.0021   7.6523   1.7388   7.2868   2.3654   26.705   3.2555   24.706   4.9619 1.999083 5.934542 
1 1 1    8   14   41 f   26.407   3.1073   8.0545   1.1604   8.1039   2.3316   8.0056   2.3101   26.481   4.4025   26.333   4.3864 0.1481876 6.214690 
1 1 1    8   15    0 o  111.587   1.9764  124.864   2.9185  123.018   7.3482  126.081   4.8415  110.896   3.3131  112.278   2.1560 -1.382034 3.952850 
1 1 1    8   15    1 o   91.550   2.1425   83.826   3.9229   83.826   3.9229  ?   ?    91.550   2.1425  ?   ?       ?      ? 
1 1 1    8   15    2 f  533.088   6.4608  2847.47   48.679  2698.37   95.407  3002.80   99.388  518.837   9.1943  547.339   9.0792 -28.50201 12.92161 
1 1 1    8   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15    5 o  356.480   4.2479  1267.86   21.348  1382.80   45.481  1166.18   40.234  371.648   6.1188  341.312   5.8940 30.33609 8.495841 
1 1 1    8   15    6 o  575.034   6.7973  3314.87   55.248  3178.17  107.858  3458.42  113.265  562.893   9.5807  587.175   9.6449 -24.28235 13.59458 
1 1 1    8   15    7 o  515.883   4.2526  2659.89   30.953  2797.49   65.258  2535.73   58.881  528.531   6.1736  503.234   5.8503 25.29691 8.505202 
1 1 1    8   15    8 o  264.286   2.3634  698.852   8.8322  701.835   17.520  695.820   17.811  264.856   3.3074  263.716   3.3770 1.140137 4.726832 
1 1 1    8   15    9 o  246.157   2.2835  606.158   7.9475  597.209   15.646  615.398   16.153  244.312   3.2020  248.003   3.2565 -3.690308 4.567025 
1 1 1    8   15   10 o  430.468   3.7133  1854.78   22.571  1895.89   46.928  1816.69   43.487  435.040   5.3935  425.895   5.1054 9.145599 7.426634 
1 1 1    8   15   11 o  470.557   3.9367  2214.79   26.128  2318.67   55.204  2121.45   49.607  480.981   5.7387  460.132   5.3905 20.84909 7.873338 
1 1 1    8   15   12 o  129.537   1.3900  163.301   2.4670  201.809   6.0826  137.027   4.1503  142.032   2.1413  117.043   1.7730 24.98913 2.780007 
1 1 1    8   15   13 o   81.009   1.0873   65.039   1.2326   52.328   2.2487   80.459   2.7279   72.329   1.5545   89.688   1.5208 -17.35868 2.174685 
1 1 1    8   15   14 o   86.343   1.1414   74.527   1.3927   76.680   2.8692   72.496   2.7064   87.554   1.6386   85.132   1.5895 2.421410 2.282882 
1 1 1    8   15   15 o  200.329   2.0507  401.528   5.8041  393.277   11.253  410.318   11.987  198.209   2.8386  202.449   2.9605 -4.239380 4.101480 
1 1 1    8   15   16 o   78.960   1.1541   61.214   1.2657   74.557   2.9645   51.272   2.2088   86.328   1.7170   71.592   1.5426 14.73638 2.308168 
1 1 1    8   15   17 o   81.880   1.2613   67.130   1.4544   66.026   3.0536   68.134   2.7771   81.235   1.8795   82.526   1.6826 -1.290565 2.522575 
1 1 1    8   15   18 o   93.356   1.8211   86.305   2.3568   79.460   4.1349   95.376   5.4804   89.106   2.3202   97.606   2.8074 -8.499756 3.642114 
1 1 1    8   15   19 o  134.559   1.4992  180.572   2.8440  197.926   6.0580  165.215   5.3606  140.630   2.1539  128.488   2.0861 12.14197 2.998469 
1 1 1    8   15   20 o  175.793   1.8299  308.837   4.5250  299.812   8.4664  319.199   9.7198  173.051   2.4462  178.534   2.7221 -5.483078 3.659767 
1 1 1    8   15   21 o   81.015   1.3826   65.514   1.5583   64.042   2.8017   67.360   3.5113   79.999   1.7511   82.031   2.1402 -2.032127 2.765286 
1 1 1    8   15   22 o  395.631   3.5601  1576.05   19.913  1557.90   39.183  1594.80   40.492  393.345   4.9808  397.917   5.0880 -4.571686 7.120108 
1 1 1    8   15   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15   24 o  185.096   2.0715  343.996   5.4210  331.714   10.691  356.631   10.998  181.742   2.9411  188.451   2.9179 -6.708572 4.143026 
1 1 1    8   15   25 o   28.818   1.9308   8.8832   0.7084   11.007   1.2380   6.0426   1.6558   33.141   1.8678   24.495   3.3799 8.646009 3.861682 
1 1 1    8   15   26 o  116.370   1.4526  136.090   2.3830  142.433   4.6449  129.408   4.8937  119.177   1.9487  113.562   2.1546 5.615417 2.905156 
1 1 1    8   15   27 o   55.096   1.3328   30.359   1.0350   28.431   1.9476   32.545   2.2088   53.241   1.8291   56.952   1.9392 -3.710739 2.665693 
1 1 1    8   15   28 o   64.495   1.3497   41.493   1.2026   43.905   2.7955   39.672   2.1105   66.100   2.1146   62.889   1.6779 3.211040 2.699430 
1 1 1    8   15   29 o   52.041   1.3558   27.299   0.9926   29.596   1.9446   24.905   2.0275   54.299   1.7906   49.782   2.0364 4.516380 2.711675 
1 1 1    8   15   30 o   62.250   1.3545   38.922   1.1821   39.401   2.5682   38.514   2.1903   62.581   2.0519   61.920   1.7687 0.6609306 2.708986 
1 1 1    8   15   31 f   36.883   1.6628   13.592   0.8590   11.474   1.5544   16.208   1.9200   33.713   2.3054   40.054   2.3968 -6.340416 3.325554 
1 1 1    8   15   32 o   64.139   1.5923   41.496   1.4402   46.369   3.0321   37.088   2.7433   67.720   2.2387   60.557   2.2650 7.162766 3.184668 
1 1 1    8   15   33 o   52.500   1.5864   27.873   1.1619   28.674   2.5897   27.221   2.1074   53.118   2.4377   51.882   2.0309 1.236404 3.172841 
1 1 1    8   15   34 o   49.936   1.5086   25.282   1.0641   27.206   2.1688   23.430   2.0890   51.813   2.0930   48.058   2.1734 3.754288 3.017270 
1 1 1    8   15   35 f   16.323   3.0593   2.8568   0.7760   1.2595   1.4776   4.6234   1.6343   12.067   4.5271   20.579   4.1162 -8.512507 6.118625 
1 1 1    8   15   36 o   38.063   1.8062   14.987   0.9615   17.584   1.9323   12.414   1.9139   41.453   2.3307   34.672   2.7600 6.781681 3.612395 
1 1 1    8   15   37 o   38.100   2.2192   15.206   1.1749   15.308   2.1320   15.080   2.6173   38.429   2.7739   37.771   3.4648 0.6578369 4.438387 
1 1 1    8   15   38 o   20.820   3.3250   4.8602   0.9545   2.9030   1.6251   7.6462   2.3132   15.822   4.7545   25.818   4.6495 -9.995952 6.650020 
1 1 1    8   15   39 o   32.976   2.3887   11.497   1.0734   10.291   1.8094   13.256   2.6388   31.203   2.8994   34.749   3.7970 -3.546455 4.777426 
1 1 1    8   15   40 o   16.669   3.2991   2.5724   1.0998  -1.4991   2.1443   6.8598   2.2579   9.4318   4.4285   23.907   4.8912 -14.47488 6.598101 
1 1 1    8   15   41 o   9.7921   3.0660  -0.2621   0.8180  -1.2657   1.3885   1.1766   1.9907   7.4390   3.5127   12.145   5.0262 -4.706323 6.132021 
1 1 1    8   16    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   16    4 o  395.639   4.0229  1573.89   21.870  1515.75   50.101  1618.92   38.812  389.069   6.4386  402.209   4.8248 -13.13995 8.045769 
1 1 1    8   16    5 o  490.874   5.1240  2420.62   34.020  2453.28   58.334  2374.93   81.623  495.008   5.8922  486.740   8.3847 8.267914 10.24798 
1 1 1    8   16    6 o  282.432   2.5541  795.869   10.161  755.721   19.080  841.607   21.737  274.839   3.4712  290.025   3.7475 -15.18610 5.108106 
1 1 1    8   16    7 o  207.881   1.9310  430.988   5.6607  466.323   12.024  399.553   10.697  215.907   2.7845  199.856   2.6761 16.05138 3.861980 
1 1 1    8   16    8 f  259.594   3.4271  674.307   17.793  674.307   17.793  ?   ?   259.594   3.4271  ?   ?       ?      ? 
1 1 1    8   16    9 o  254.693   2.2977  648.942   8.2722  679.981   16.822  618.912   16.275  260.685   3.2266  248.701   3.2721 11.98340 4.595344 
1 1 1    8   16   10 o  166.292   1.7060  276.943   4.0008  268.996   8.2729  284.384   7.7476  163.977   2.5226  168.607   2.2975 -4.630875 3.412042 
1 1 1    8   16   11 o  208.837   2.0379  432.551   5.9665  493.304   13.283  383.010   10.832  222.026   2.9914  195.647   2.7682 26.37874 4.075710 
1 1 1    8   16   12 o  166.906   1.6283  278.699   3.8371  278.007   7.4219  279.441   7.9442  166.695   2.2262  167.118   2.3768 -0.4238281 3.256574 
1 1 1    8   16   13 o   90.017   1.1698   80.807   1.4851   88.434   3.1488   73.998   2.8109   94.024   1.6745   86.009   1.6341 8.014977 2.339646 
1 1 1    8   16   14 f   73.073   1.1292   51.656   1.1227   65.351   2.8355   42.679   1.8586   80.824   1.7541   65.321   1.4226 15.50320 2.258468 
1 1 1    8   16   15 o   42.640   1.1946   18.165   0.7174   15.710   1.3732   20.850   1.5022   39.628   1.7326   45.653   1.6452 -6.025013 2.389291 
1 1 1    8   16   16 o  121.155   1.4269  146.309   2.4363  162.555   5.2009  131.992   4.5834  127.457   2.0402  114.853   1.9953 12.60395 2.853766 
1 1 1    8   16   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   16   18 o   59.924   1.6506   36.252   1.3818   30.717   2.8201   41.570   2.7095   55.395   2.5454   64.453   2.1019 -9.057880 3.301103 
1 1 1    8   16   19 o  117.032   1.3823  136.877   2.2848  127.433   4.4083  147.038   4.7432  112.846   1.9532  121.217   1.9565 -8.370132 2.764591 
1 1 1    8   16   20 o   87.531   1.2192   76.557   1.5070   70.727   2.9061   82.836   3.1304   84.074   1.7283   90.987   1.7202 -6.913582 2.438482 
1 1 1    8   16   21 o  194.424   1.9771  378.569   5.4338  368.922   10.623  388.669   11.124  191.893   2.7679  196.954   2.8239 -5.061096 3.954243 
1 1 1    8   16   22 o  235.546   2.3855  556.223   7.9368  539.347   15.317  574.371   16.472  231.858   3.3031  239.234   3.4427 -7.375946 4.770989 
1 1 1    8   16   23 o   69.893   1.4149   48.082   1.3023   45.134   2.1012   52.888   3.4253   67.147   1.5647   72.638   2.3578 -5.491470 2.829701 
1 1 1    8   16   24 o   77.510   1.2470   58.545   1.3241   49.143   2.2272   72.330   3.2655   70.056   1.5896   84.965   1.9217 -14.90948 2.493936 
1 1 1    8   16   25 o  117.255   1.5119  137.933   2.5067  139.896   4.9981  135.957   5.0289  118.096   2.1161  116.414   2.1599 1.681610 3.023765 
1 1 1    8   16   26 o   58.434   1.3477   34.224   1.1098   29.986   2.1412   38.784   2.3040   54.676   1.9581   62.192   1.8523 -7.516010 2.695393 
1 1 1    8   16   27 o   56.707   1.2559   31.468   0.9850   40.406   2.3501   25.018   1.6957   63.463   1.8515   49.950   1.6974 13.51254 2.511865 
1 1 1    8   16   28 o   92.135   1.3719   85.298   1.7824   94.928   3.6465   76.090   3.4867   97.237   1.8750   87.032   2.0031 10.20528 2.743768 
1 1 1    8   16   29 o   57.014   1.3464   32.572   1.0722   31.746   1.9507   33.580   2.3808   56.236   1.7344   57.792   2.0598 -1.556339 2.692747 
1 1 1    8   16   30 o   52.038   1.4733   27.048   1.0533   25.792   1.8248   28.763   2.4914   50.663   1.8009   53.413   2.3322 -2.750282 2.946578 
1 1 1    8   16   31 o   69.592   1.4364   48.070   1.3917   41.404   2.4515   56.823   3.2195   64.127   1.9114   75.057   2.1447 -10.93073 2.872823 
1 1 1    8   16   32 o   69.862   1.3485   49.357   1.3269   53.490   2.6204   45.118   2.6880   72.865   1.7981   66.859   2.0102 6.006104 2.697077 
1 1 1    8   16   33 o   75.565   1.4638   57.774   1.5617   57.373   3.0167   58.205   3.2379   75.322   2.0025   75.809   2.1356 -0.4866180 2.927591 
1 1 1    8   16   34 o   51.939   1.6250   27.697   1.1732   24.416   2.4945   30.609   2.2149   48.907   2.5502   54.971   2.0146 -6.063133 3.249951 
1 1 1    8   16   35 o   65.247   1.4119   43.191   1.3014   42.781   2.5283   43.625   2.6819   64.952   1.9463   65.542   2.0459 -0.5904312 2.823769 
1 1 1    8   16   36 o   40.528   1.8555   16.898   1.0620   15.805   2.0429   18.082   2.2118   39.173   2.6075   41.883   2.6405 -2.710537 3.710963 
1 1 1    8   16   37 o   51.242   1.6004   26.509   1.1324   23.860   1.9599   30.133   2.6819   48.376   2.0257   54.108   2.4782 -5.731590 3.200810 
1 1 1    8   16   38 o   36.492   1.9914   13.930   1.0153   14.091   2.2333   13.796   1.8616   36.539   3.0561   36.445   2.5541 0.9459686E-01 3.982827 
1 1 1    8   16   39 o   18.474   3.3986   4.1404   0.9054   3.5021   1.8893   4.7278   1.7388   16.889   5.1367   20.059   4.4515 -3.169405 6.797208 
1 1 1    8   16   40 o   11.821   3.2361   1.1556   0.8036   0.1843   1.5176   2.2487   1.7080   9.7099   4.2143   13.931   4.9121 -4.221373 6.472164 
1 1 1    8   16   41 o   13.538   3.6151   2.0487   0.9515   1.7234   2.1934   2.2979   1.6804   13.184   5.3396   13.892   4.8748 -0.7079334 7.230175 
1 1 1    8   17    0 o  436.345   5.6610  1908.07   34.902  1920.89   68.312  1894.69   71.363  437.866   7.8006  434.825   8.2059 3.040619 11.32190 
1 1 1    8   17    1 o  200.781   2.6990  403.221   10.838  403.221   10.838  ?   ?   200.781   2.6990  ?   ?       ?      ? 
1 1 1    8   17    2 o  257.470   2.2330  662.766   8.1261  682.192   16.684  644.321   15.842  261.145   3.1944  253.794   3.1211 7.350220 4.466026 
1 1 1    8   17    3 f  200.917   1.8778  402.372   5.3181  371.103   10.009  437.824   11.348  192.618   2.5980  209.216   2.7120 -16.59792 3.755640 
1 1 1    8   17    4 o  283.657   2.5629  804.533   10.268  820.961   21.280  789.215   19.842  286.451   3.7144  280.864   3.5323 5.586121 5.125806 
1 1 1    8   17    5 o  295.051   2.5959  871.033   10.832  863.010   21.599  879.104   21.728  293.688   3.6772  296.414   3.6652 -2.726379 5.191883 
1 1 1    8   17    6 o   47.826   0.9091   21.961   0.5919   15.216   0.9861   32.090   1.4807   39.006   1.2641   56.646   1.3070 -17.64011 1.818256 
1 1 1    8   17    7 o  189.117   1.7538  357.615   4.6881  365.936   9.6123  349.692   9.1515  191.262   2.5129  186.971   2.4473 4.291855 3.507666 
1 1 1    8   17    8 f  200.219   1.9116  401.022   5.4125  395.268   10.740  406.868   10.912  198.771   2.7015  201.666   2.7054 -2.895447 3.823273 
1 1 1    8   17    9 o  141.864   1.5518  197.117   3.0379  236.565   7.2868  168.911   5.2101  153.779   2.3692  129.949   2.0047 23.82999 3.103557 
1 1 1    8   17   10 o  215.542   2.0896  464.872   6.3538  464.339   12.208  465.451   13.250  215.419   2.8336  215.665   3.0718 -0.2462158 4.179112 
1 1 1    8   17   11 o  320.370   2.8191  1027.16   12.763  991.899   24.800  1064.55   26.296  314.715   3.9401  326.026   4.0329 -11.31082 5.638125 
1 1 1    8   17   12 o  261.229   2.3370  683.235   8.6321  684.201   17.083  682.248   17.449  261.420   3.2674  261.039   3.3422 0.3805542 4.674014 
1 1 1    8   17   13 o  284.573   2.5876  810.748   10.409  774.254   20.389  848.808   21.264  278.033   3.6666  291.113   3.6523 -13.08035 5.175240 
1 1 1    8   17   14 o  117.949   1.4207  139.204   2.3692  135.008   4.7155  143.441   4.7616  116.162   2.0297  119.736   1.9884 -3.574104 2.841377 
1 1 1    8   17   15 o   49.564   1.2174   24.554   0.8472   29.279   1.7848   20.284   1.6128   54.100   1.6496   45.028   1.7909 9.071854 2.434831 
1 1 1    8   17   16 o  140.264   1.5210  197.078   3.0128  207.520   5.9904  186.513   6.0611  144.009   2.0799  136.519   2.2199 7.489273 3.041974 
1 1 1    8   17   17 o  220.282   2.1758  485.939   6.7757  504.523   13.646  467.610   13.458  224.469   3.0396  216.095   3.1140 8.374542 4.351562 
1 1 1    8   17   18 o  223.712   2.1583  501.271   6.8282  500.726   13.689  501.814   13.624  223.589   3.0612  223.834   3.0434 -0.2447205 4.316584 
1 1 1    8   17   19 o  138.337   1.5106  191.344   2.9285  189.100   5.4129  193.990   6.3805  137.463   1.9688  139.211   2.2917 -1.747940 3.021286 
1 1 1    8   17   20 f  127.591   1.5844  162.631   2.8468  156.761   5.3514  169.304   6.0826  125.142   2.1381  130.040   2.3387 -4.897545 3.168798 
1 1 1    8   17   21 o  125.534   1.4540  157.762   2.5811  156.420   5.1302  159.120   5.1947  124.997   2.0521  126.071   2.0602 -1.073746 2.907901 
1 1 1    8   17   22 o  294.479   2.7471  871.240   11.422  861.075   22.032  882.183   23.716  292.742   3.7631  296.216   4.0031 -3.473602 5.494176 
1 1 1    8   17   23 o   47.527   1.4670   22.358   0.9741   17.931   1.7541   27.885   2.1903   42.302   2.0733   52.752   2.0761 -10.44977 2.934036 
1 1 1    8   17   24 o   60.949   1.1492   37.291   0.9847   38.750   1.8801   35.687   2.0675   62.209   1.5111   59.688   1.7319 2.521214 2.298429 
1 1 1    8   17   25 o   70.155   1.3112   49.601   1.2900   44.996   2.6788   53.880   2.4883   66.983   1.9996   73.327   1.6967 -6.344421 2.622458 
1 1 1    8   17   26 o   19.128   2.4849   3.7609   0.6538   4.6694   1.3855   2.9491   1.2380   21.514   3.2200   16.743   3.7855 4.770229 4.969733 
1 1 1    8   17   27 o  115.894   1.6190  135.238   2.6465  147.404   5.3176  123.184   5.2685  121.116   2.1953  110.673   2.3802 10.44336 3.237986 
1 1 1    8   17   28 o   78.640   1.3540   62.240   1.5007   68.275   3.0044   56.218   2.9983   82.473   1.8215   74.807   2.0040 7.665688 2.708094 
1 1 1    8   17   29 o   10.682   3.2048   0.0277   0.8458  -0.4792   1.5882   0.6052   1.8094   9.5141   4.2118   11.851   4.8315 -2.336711 6.409592 
1 1 1    8   17   30 o  111.827   1.4898  125.133   2.3425  142.516   5.1057  110.395   4.3284  118.942   2.1463  104.712   2.0668 14.23058 2.979655 
1 1 1    8   17   31 o   39.051   1.5411   15.170   0.8399   12.706   1.4930   18.340   1.9200   35.490   2.1034   42.612   2.2529 -7.121456 3.082169 
1 1 1    8   17   32 o   60.212   1.4539   36.406   1.2273   39.580   2.7156   33.789   2.2395   62.557   2.1705   57.867   1.9350 4.690224 2.907841 
1 1 1    8   17   33 o   25.282   2.9287   6.7487   1.0199   5.7815   1.9016   7.8674   2.1995   23.134   4.2703   27.430   4.0093 -4.295948 5.857455 
1 1 1    8   17   34 o   51.244   1.4706   26.675   1.0518   27.070   1.9354   26.204   2.3040   51.730   1.8706   50.758   2.2696 0.9717636 2.941145 
1 1 1    8   17   35 o   24.372   2.8392   6.6454   0.9029   8.4111   1.6927   4.6264   1.9354   28.513   2.9682   20.231   4.8408 8.282688 5.678353 
1 1 1    8   17   36 o   43.519   1.9208   19.615   1.1729   23.221   2.4299   16.251   2.2671   47.472   2.5593   39.566   2.8650 7.906464 3.841670 
1 1 1    8   17   37 o   50.266   1.6962   26.015   1.2031   28.444   2.4453   23.664   2.3685   52.620   2.3235   47.912   2.4717 4.708309 3.392390 
1 1 1    8   17   38 o   11.196   2.9358   0.7801   0.6840  -0.5407   1.2472   2.3839   1.5145   7.9359   3.6058   14.457   4.6341 -6.520942 5.871663 
1 1 1    8   17   39 o   19.623   3.3349   4.5940   0.9138   4.7892   1.9077   4.4145   1.7541   19.960   4.8251   19.285   4.6047 0.6747284 6.669735 
1 1 1    8   17   40 o   33.316   2.1929   11.877   1.0229   12.804   2.2702   11.118   1.8616   34.332   3.3063   32.301   2.8817 2.030888 4.385880 
1 1 1    8   17   41 o   13.653   3.4099   2.2085   0.8344   2.6112   1.5790   1.7572   1.7695   14.567   4.7373   12.738   4.9059 1.828963 6.819869 
1 1 1    8   18    0 o  157.779   1.9983  241.376   3.8923  275.091   11.551  224.240   5.8706  165.822   3.4829  149.736   1.9603 16.08611 3.996638 
1 1 1    8   18    1 o  571.135   6.8062  3273.18   54.973  3307.04  110.254  3239.51  109.640  574.085   9.6026  568.185   9.6482 5.900208 13.61242 
1 1 1    8   18    2 o  172.168   1.6161  296.302   3.9300  320.022   8.0794  273.835   7.6523  178.874   2.2584  165.462   2.3124 13.41159 3.232275 
1 1 1    8   18    3 o  601.999   7.0871  3630.64   60.074  3797.91  128.594  3483.98  112.742  614.870   10.457  589.128   9.5686 25.74225 14.17414 
1 1 1    8   18    4 o  336.291   2.8863  1128.82   13.674  1190.11   29.221  1074.91   25.700  344.839   4.2369  327.743   3.9208 17.09613 5.772687 
1 1 1    8   18    5 o  255.094   2.3218  649.846   8.3582  617.849   15.925  685.188   17.590  248.501   3.2043  261.686   3.3609 -13.18491 4.643616 
1 1 1    8   18    6 o  258.656   2.3296  669.075   8.5167  650.926   16.601  688.195   17.489  255.058   3.2544  262.254   3.3343 -7.196365 4.659262 
1 1 1    8   18    7 o  147.944   1.5651  218.570   3.2696  233.048   6.8291  205.271   6.2730  152.636   2.2370  143.252   2.1895 9.383987 3.130213 
1 1 1    8   18    8 o  131.523   1.4047  172.877   2.6088  168.358   5.0227  177.761   5.4282  129.737   1.9357  133.309   2.0360 -3.572174 2.809303 
1 1 1    8   18    9 o  211.425   1.9464  447.231   5.8194  442.300   11.532  452.253   11.747  210.249   2.7425  212.601   2.7628 -2.351624 3.892853 
1 1 1    8   18   10 o  117.339   1.2531  137.737   2.0763  138.166   4.0305  137.281   4.2824  117.528   1.7147  117.149   1.8277 0.3790665 2.506142 
1 1 1    8   18   11 o  123.454   1.3160  151.626   2.2863  171.986   4.9459  134.123   4.2516  131.118   1.8860  115.791   1.8359 15.32762 2.632068 
1 1 1    8   18   12 o  169.938   1.7401  287.376   4.1595  319.396   9.0440  260.109   7.7015  178.650   2.5312  161.226   2.3884 17.42441 3.480159 
1 1 1    8   18   13 o  160.242   1.6245  256.947   3.6803  256.887   7.2622  257.009   7.4619  160.224   2.2663  160.260   2.3281 -0.3541565E-01 3.248967 
1 1 1    8   18   14 o  121.424   1.4708  147.678   2.5184  151.281   4.8691  143.819   5.2163  122.962   1.9799  119.885   2.1755 3.077705 2.941599 
1 1 1    8   18   15 o   84.369   1.1705   71.415   1.3908   78.631   2.7740   64.159   2.7894   88.658   1.5645   80.081   1.7416 8.576881 2.341085 
1 1 1    8   18   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   18   17 o  356.777   6.2223   0.0000   0.0000  ?   ?   1280.57   44.400  ?   ?   356.777   6.2223      ?      ? 
1 1 1    8   18   18 o   58.632   1.1294   34.302   0.9340   36.796   1.9784   32.072   1.7695   60.645   1.6311   56.619   1.5626 4.026062 2.258811 
1 1 1    8   18   19 o   29.835   1.8867   8.9235   0.7949   9.4249   1.5821   8.4173   1.5974   30.680   2.5784   28.991   2.7551 1.689047 3.773411 
1 1 1    8   18   20 o  114.228   1.4579  130.549   2.3515  128.652   4.5373  132.590   4.8814  113.370   2.0011  115.086   2.1208 -1.715370 2.915836 
1 1 1    8   18   21 o  201.501   2.0387  405.426   5.7886  454.302   12.352  362.324   10.893  212.882   2.9013  190.120   2.8649 22.76186 4.077336 
1 1 1    8   18   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   18   23 o   23.999   2.5078   6.6795   0.7100   9.7075   1.2902   2.9737   1.5790   31.123   2.0728   16.874   4.5673 14.24861 5.015658 
1 1 1    8   18   24 o   15.284   2.7208   2.1223   0.7442  -0.3195   1.5360   4.4175   1.4438   9.6311   4.2100   20.938   3.4479 -11.30679 5.441688 
1 1 1    8   18   25 o  136.230   1.5690  186.211   3.0218  193.477   6.1563  179.205   5.9351  138.840   2.2170  133.620   2.2209 5.219955 3.138084 
1 1 1    8   18   26 o   60.290   1.2376   36.019   1.0424   31.565   1.8616   41.687   2.3685   56.113   1.6588   64.467   1.8370 -8.354424 2.475125 
1 1 1    8   18   27 o   20.440   2.7246   4.4785   0.7479   5.6555   1.4039   3.1365   1.6005   23.669   2.9657   17.210   4.5715 6.458429 5.449193 
1 1 1    8   18   28 o   27.702   2.1652   7.9791   0.8116   6.1409   1.7572   9.5570   1.5084   24.597   3.5719   30.806   2.4481 -6.208906 4.330358 
1 1 1    8   18   29 o   92.952   1.4298   86.782   1.8766   94.292   3.9014   79.823   3.6157   96.823   2.0147   89.082   2.0295 7.741753 2.859683 
1 1 1    8   18   30 f  104.935   1.5000  111.168   2.2081  113.722   4.1503  108.263   4.7186  106.288   1.9524  103.582   2.2777 2.705826 2.999949 
1 1 1    8   18   31 f   49.021   1.4791   24.150   1.0214   21.679   1.9139   26.978   2.1903   46.350   2.0646   51.693   2.1186 -5.343018 2.958213 
1 1 1    8   18   32 o   28.185   2.2389   8.5109   0.8347   11.216   1.5974   5.5511   1.7480   33.239   2.4030   23.131   3.7784 10.10784 4.477751 
1 1 1    8   18   33 o   63.419   1.5815   40.834   1.4169   43.435   2.8570   38.274   2.8109   65.446   2.1827   61.392   2.2893 4.053722 3.163066 
1 1 1    8   18   34 o   55.079   1.6110   30.754   1.2481   26.229   2.3439   35.909   2.6696   50.750   2.3093   59.409   2.2468 -8.659481 3.221936 
1 1 1    8   18   35 o   46.737   1.5722   22.386   1.0305   26.069   2.0890   18.801   2.0337   50.612   2.0637   42.862   2.3724 7.750484 3.144342 
1 1 1    8   18   36 o   37.371   2.1885   14.787   1.1134   15.944   1.9876   13.314   2.5313   39.329   2.5269   35.414   3.5739 3.914589 4.376982 
1 1 1    8   18   37 o   51.817   1.6913   27.526   1.2274   25.694   2.2333   29.762   2.7249   50.015   2.2327   53.619   2.5410 -3.604286 3.382511 
1 1 1    8   18   38 f   19.993   3.6859   4.8498   1.0983   3.0812   2.1412   6.7123   2.2548   16.108   5.5166   23.879   4.8900 -7.771479 7.371850 
1 1 1    8   18   39 o   10.361   3.4615  -1.3701   1.1861  -1.2780   1.8708  -1.5299   3.2410   8.9695   4.1979   11.753   5.5051 -2.783724 6.923038 
1 1 1    8   18   40 o   14.051   3.3608   2.1540   0.8282   0.9247   1.4899   3.6925   1.8647   10.897   4.4060   17.204   5.0761 -6.307022 6.721569 
1 1 1    8   19    0 o  649.906   7.7047  4237.98   70.672  4489.75  148.592  4009.63  134.768  668.206   11.119  631.607   10.669 36.59991 15.40935 
1 1 1    8   19    1 o  241.211   2.9974  582.067   14.460  582.067   14.460  ?   ?   241.211   2.9974  ?   ?       ?      ? 
1 1 1    8   19    2 o  295.006   2.5766  869.627   10.726  902.479   22.527  839.768   20.475  300.311   3.7506  289.700   3.5338 10.61087 5.153134 
1 1 1    8   19    3 o  255.667   2.2770  651.330   8.2022  717.195   17.581  593.728   15.375  267.731   3.2833  243.604   3.1558 24.12782 4.554061 
1 1 1    8   19    4 o  439.733   3.6596  1936.46   22.758  1934.99   45.423  1937.93   45.610  439.568   5.1667  439.899   5.1841 -0.3312988 7.319184 
1 1 1    8   19    5 o  281.787   2.5148  790.234   9.9615  868.146   21.741  724.343   18.386  294.528   3.6907  269.046   3.4169 25.48190 5.029576 
1 1 1    8   19    6 o   93.215   1.0915   85.806   1.4207   74.548   2.5313  100.205   3.2379   86.336   1.4660  100.095   1.6174 -13.75905 2.182917 
1 1 1    8   19    7 o  204.679   1.8846  418.458   5.4455  398.785   10.420  439.993   11.406  199.650   2.6096  209.707   2.7196 -10.05753 3.769118 
1 1 1    8   19    8 o  160.595   1.5461  257.929   3.5103  248.632   6.9028  267.549   7.1424  157.652   2.1893  163.539   2.1837 -5.887726 3.092143 
1 1 1    8   19    9 o  158.044   1.5774  249.757   3.5221  267.132   7.2253  233.232   6.8721  163.405   2.2109  152.684   2.2504 10.72107 3.154731 
1 1 1    8   19   10 o  225.814   2.0300  506.975   6.4239  467.896   11.686  554.683   14.266  216.225   2.7023  235.402   3.0302 -19.17705 4.060090 
1 1 1    8   19   11 o  246.515   2.3002  608.007   8.0103  592.794   15.498  624.282   16.580  243.332   3.1846  249.699   3.3199 -6.366440 4.600371 
1 1 1    8   19   12 o  219.465   2.0674  481.496   6.4031  499.817   13.440  464.824   12.230  223.440   3.0075  215.490   2.8376 7.950317 4.134894 
1 1 1    8   19   13 o  183.793   1.9291  337.797   5.0083  363.107   10.350  314.066   9.7044  190.458   2.7170  177.128   2.7394 13.32947 3.858295 
1 1 1    8   19   14 o  167.790   1.8224  282.365   4.3126  301.996   8.5371  262.324   8.7153  173.702   2.4574  161.877   2.6919 11.82527 3.644895 
1 1 1    8   19   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   19   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   19   17 o  146.262   1.5822  214.129   3.2714  223.577   6.6048  204.856   6.4819  149.461   2.2095  143.064   2.2654 6.397308 3.164499 
1 1 1    8   19   18 f  104.621   1.3924  109.026   2.0474   91.862   3.8277  128.766   4.4022   95.808   1.9976  113.434   1.9404 -17.62611 2.784882 
1 1 1    8   19   19 o   47.237   1.3963   22.359   0.9245   18.149   1.7725   26.948   1.9323   42.582   2.0813   51.892   1.8619 -9.309471 2.792563 
1 1 1    8   19   20 o  299.013   2.8300  898.821   11.945  929.439   23.399  866.893   24.401  304.269   3.8452  293.757   4.1532 10.51202 5.659938 
1 1 1    8   19   21 o  105.327   1.5502  111.123   2.3080  111.640   4.5404  110.589   4.6940  105.580   2.1502  105.075   2.2336 0.5042648 3.100428 
1 1 1    8   19   22 o   52.903   1.2235   27.624   0.8970   37.202   2.0459   20.146   1.5974   60.954   1.6783   44.852   1.7808 16.10214 2.447002 
1 1 1    8   19   23 o   48.710   1.3564   24.309   0.9054   29.967   1.7572   18.294   1.8678   54.704   1.6061   42.715   2.1863 11.98844 2.712822 
1 1 1    8   19   24 o   65.690   1.2088   43.243   1.1228   44.126   2.2487   42.363   2.2426   66.360   1.6943   65.019   1.7245 1.341797 2.417592 
1 1 1    8   19   25 o  159.384   1.8572  254.661   4.1582  243.738   7.7015  267.479   9.0378  155.732   2.4727  163.036   2.7717 -7.303833 3.714383 
1 1 1    8   19   26 o   25.389   2.2210   6.5184   0.7854   8.2760   1.6650   4.9490   1.4868   28.652   2.9056   22.127   3.3599 6.525347 4.441973 
1 1 1    8   19   27 o  101.038   1.4612  101.707   2.0715   89.266   3.7755  116.831   4.5896   94.266   2.0026  107.811   2.1285 -13.54502 2.922482 
1 1 1    8   19   28 o   97.349   1.4066   95.262   1.9337   94.793   3.9844   95.705   3.7571   97.101   2.0517   97.598   1.9248 -0.4974899 2.813192 
1 1 1    8   19   29 o  113.701   1.6216  130.544   2.5978  136.129   5.0350  124.591   5.3668  116.267   2.1653  111.135   2.4145 5.130920 3.243204 
1 1 1    8   19   30 o   29.182   2.2420   8.7039   0.9194   8.1500   1.9139   9.2160   1.7695   28.248   3.3876   30.117   2.9377 -1.868893 4.483985 
1 1 1    8   19   31 o   54.641   1.4684   30.072   1.1258   29.083   2.0797   31.239   2.4545   53.698   1.9365   55.583   2.2080 -1.884460 2.936875 
1 1 1    8   19   32 o   20.666   3.0464   4.7537   0.8813   2.7095   1.8278   6.6570   1.7019   15.926   5.0896   25.407   3.3493 -9.480350 6.092737 
1 1 1    8   19   33 o   52.229   1.6085   27.771   1.1813   23.740   2.3071   32.001   2.4207   48.295   2.3885   56.163   2.1551 -7.867813 3.217043 
1 1 1    8   19   34 o   43.423   1.6338   19.311   0.9909   20.398   1.8586   18.069   2.1228   44.818   2.0735   42.027   2.5254 2.790573 3.267582 
1 1 1    8   19   35 o   19.808   3.4885   4.3303   0.9490   3.1918   1.5974   5.9965   2.3378   16.816   4.6129   22.799   5.2346 -5.982737 6.977064 
1 1 1    8   19   36 o   42.215   1.7794   18.453   1.0483   19.584   1.9661   17.160   2.2456   43.733   2.2478   40.697   2.7590 3.036160 3.558751 
1 1 1    8   19   37 o   12.913   3.4555   1.6021   0.8657   1.8401   1.8033   1.3824   1.6650   13.472   5.0116   12.355   4.7588 1.117134 6.911021 
1 1 1    8   19   38 o   11.426   3.6780  -0.4254   1.2423  -0.0399   2.0122  -1.0476   3.2471   10.702   4.7388   12.151   5.6263 -1.448779 7.356027 
1 1 1    8   19   39 o   12.441   3.6104   0.8253   1.0699   1.9599   1.6497  -1.2687   3.0443   13.351   4.8153   11.531   5.3809 1.819646 7.220889 
1 1 1    8   19   40 o   35.864   2.3722   14.043   1.2026   14.656   2.4269   13.440   2.3839   36.683   3.3079   35.046   3.4011 1.637215 4.744418 
1 1 1    8   20    0 o  164.512   2.5709  270.764   5.9500  272.032   12.669  269.642   11.219  164.868   3.8421  164.156   3.4172 0.7121735 5.141887 
1 1 1    8   20    1 o  205.341   1.8942  421.811   5.4999  421.238   10.899  422.394   11.102  205.201   2.6558  205.481   2.7015 -0.2797546 3.788328 
1 1 1    8   20    2 o  516.283   6.2438  2678.16   45.565  2766.08   90.897  2589.78   91.364  524.826   8.6598  507.741   8.9971 17.08521 12.48759 
1 1 1    8   20    3 o  126.826   1.9135  160.884   4.8538  160.884   4.8538  ?   ?   126.826   1.9135  ?   ?       ?      ? 
1 1 1    8   20    4 o  192.786   1.8181  370.890   4.9458  400.831   10.429  343.886   9.4065  200.166   2.6052  185.405   2.5367 14.76109 3.636215 
1 1 1    8   20    5 o  145.025   1.4464  210.447   2.9646  206.868   6.0150  213.925   5.8460  143.809   2.0913  146.242   1.9987 -2.433945 2.892843 
1 1 1    8   20    6 o  124.886   1.3144  155.107   2.3090  135.091   4.2916  178.419   4.9981  116.215   1.8464  133.557   1.8712 -17.34216 2.628780 
1 1 1    8   20    7 o   98.176   1.0930   96.374   1.5168   94.811   2.9676   98.009   3.1027   97.362   1.5240   98.990   1.5672 -1.627838 2.186004 
1 1 1    8   20    8 o   73.458   1.0419   53.979   1.0821   52.476   2.1596   55.489   2.1688   72.433   1.4908   74.484   1.4559 -2.051193 2.083765 
1 1 1    8   20    9 o   80.832   1.0726   65.252   1.2242   62.014   2.3470   68.782   2.5590   78.740   1.4904   82.924   1.5430 -4.184494 2.145198 
1 1 1    8   20   10 f   62.108   1.0236   38.529   0.8979   40.639   1.8708   36.581   1.7265   63.741   1.4675   60.475   1.4274 3.265762 2.047229 
1 1 1    8   20   11 f   51.129   1.0851   26.086   0.7829   28.183   1.6497   24.192   1.4899   53.079   1.5540   49.178   1.5148 3.900909 2.170126 
1 1 1    8   20   12 o  151.708   1.5544  225.589   3.2626  273.208   7.7629  191.066   5.6279  165.229   2.3491  138.188   2.0363 27.04065 3.108875 
1 1 1    8   20   13 o  247.453   2.4361  610.887   8.4810  657.042   18.355  571.244   15.765  256.089   3.5838  238.818   3.3007 17.27107 4.872188 
1 1 1    8   20   14 o   78.204   1.1894   61.148   1.3146   62.979   2.7034   59.416   2.5590   79.342   1.7036   77.066   1.6603 2.276527 2.378812 
1 1 1    8   20   15 o  330.420   3.0503  1085.27   14.139  1242.57   31.356  956.092   25.749  352.010   4.4538  308.830   4.1689 43.18027 6.100506 
1 1 1    8   20   16 o   13.991   2.9516   1.7929   0.6734   0.6052   1.2165   3.2655   1.5084   10.293   4.0454   17.690   4.2993 -7.397504 5.903278 
1 1 1    8   20   17 o  369.948   4.7112   0.0000   0.0000  ?   ?   1374.28   34.858  ?   ?   369.948   4.7112      ?      ? 
1 1 1    8   20   18 o  101.562   1.3136  103.012   1.8806   98.885   3.5543  107.649   3.9936   99.409   1.7877  103.715   1.9253 -4.306564 2.627285 
1 1 1    8   20   19 o  150.045   1.7410  225.527   3.6912  222.803   7.5264  228.148   7.2438  149.150   2.5231  150.940   2.3995 -1.789658 3.481926 
1 1 1    8   20   20 o   45.899   1.3265   21.089   0.8607   21.095   1.7480   21.083   1.6957   45.905   1.9039   45.893   1.8475 0.1195145E-01 2.652911 
1 1 1    8   20   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   20   22 o   93.209   1.3183   87.106   1.7351   89.951   3.4099   84.157   3.5328   94.766   1.7991   91.652   1.9273 3.113686 2.636531 
1 1 1    8   20   23 o   55.446   1.3667   30.273   1.0548   24.475   1.8586   37.884   2.4392   49.418   1.8805   61.475   1.9839 -12.05719 2.733480 
1 1 1    8   20   24 o   74.297   1.1718   53.793   1.1757   47.002   1.9354   64.303   2.9952   68.508   1.4125   80.087   1.8700 -11.57898 2.343502 
1 1 1    8   20   25 o   41.179   1.5456   17.011   0.8991   18.146   1.8586   15.947   1.7418   42.509   2.1861   39.850   2.1855 2.659454 3.091172 
1 1 1    8   20   26 o  123.365   1.4899  151.343   2.5408  140.734   4.4360  165.565   5.9474  118.416   1.8730  128.315   2.3175 -9.898781 2.979783 
1 1 1    8   20   27 o   41.279   1.5138   17.206   0.8778   19.415   1.7510   14.985   1.7603   43.963   1.9915   38.596   2.2804 5.366795 3.027568 
1 1 1    8   20   28 o   27.909   2.5002   8.2243   0.9012   4.7647   1.7080   12.088   1.9077   21.231   4.1712   34.587   2.7578 -13.35633 5.000408 
1 1 1    8   20   29 o   49.237   1.4644   24.545   1.0051   25.934   1.8708   22.932   2.1719   50.786   1.8419   47.688   2.2772 3.097752 2.928834 
1 1 1    8   20   30 o   27.487   2.1264   7.6970   0.8253   7.9319   1.6189   7.4527   1.6835   27.933   2.8980   27.042   3.1127 0.8909035 4.252891 
1 1 1    8   20   31 o   40.135   1.7470   16.525   0.9686   18.069   1.7879   14.700   2.1135   42.282   2.1143   37.988   2.7818 4.293343 3.494081 
1 1 1    8   20   32 o   21.007   2.7623   4.4452   0.7762   2.6849   1.2749   7.1854   1.9845   15.731   4.0332   26.282   3.7755 -10.55008 5.524574 
1 1 1    8   20   33 o   24.292   2.2050   6.0434   0.7491   5.5572   1.3517   6.6478   1.6804   23.254   2.9064   25.330   3.3169 -2.076456 4.410100 
1 1 1    8   20   34 o   46.601   1.8131   22.159   1.1886   19.028   2.2241   25.753   2.5528   43.075   2.5817   50.128   2.5463 -7.053677 3.626136 
1 1 1    8   20   35 o   26.633   2.9858   7.8314   1.0736   9.4402   2.1320   6.1993   2.1627   29.880   3.5676   23.387   4.7888 6.492966 5.971611 
1 1 1    8   20   36 o   17.098   3.2952   3.1070   0.9149   0.8970   1.6589   5.8245   2.0398   11.548   4.6573   22.648   4.6629 -11.09996 6.590401 
1 1 1    8   20   37 o   18.347   3.4295   3.7827   0.8961   2.3040   1.5022   5.9689   2.2211   14.266   4.6195   22.428   5.0701 -8.161850 6.859015 
1 1 1    8   20   38 o   19.952   3.0807   4.6571   0.8455   4.9736   1.6835   4.3377   1.6988   20.750   4.2032   19.154   4.5051 1.596642 6.161365 
1 1 1    8   20   39 o   26.111   2.9889   7.9145   1.0508   6.3713   2.1535   9.3850   2.0521   22.952   4.8421   29.271   3.5054 -6.319023 5.977782 
1 1 1    8   20   40 o   35.272   2.3060   13.656   1.1304   14.635   2.1135   12.531   2.4299   36.982   2.8575   33.561   3.6202 3.420315 4.612054 
1 1 1    8   21    0 o   67.311   1.7538   45.461   1.6624   49.324   3.2809   41.493   3.3700   70.219   2.3362   64.402   2.6164 5.817398 3.507580 
1 1 1    8   21    1 o  162.392   2.1235  263.786   6.8966  263.786   6.8966  ?   ?   162.392   2.1235  ?   ?       ?      ? 
1 1 1    8   21    2 o  209.275   1.9027  438.170   5.6308  439.065   11.207  437.265   11.317  209.491   2.6747  209.060   2.7067 0.4310455 3.805319 
1 1 1    8   21    3 o  249.655   2.2154  623.219   7.8158  646.069   16.116  601.703   15.176  254.093   3.1712  245.217   3.0943 8.875534 4.430747 
1 1 1    8   21    4 o  302.238   2.5892  913.037   11.051  868.101   21.234  961.809   23.046  294.498   3.6051  309.977   3.7174 -15.47864 5.178360 
1 1 1    8   21    5 o  157.501   2.1689  248.156   6.8321  248.156   6.8321  ?   ?   157.501   2.1689  ?   ?       ?      ? 
1 1 1    8   21    6 o  301.383   2.6242  909.314   11.180  868.822   22.057  950.934   22.671  294.577   3.7438  308.189   3.6782 -13.61243 5.248349 
1 1 1    8   21    7 o   49.200   0.9192   23.990   0.6343   20.761   1.1551   27.924   1.4070   45.560   1.2676   52.839   1.3314 -7.278820 1.838334 
1 1 1    8   21    8 o  173.363   1.6883  300.190   4.1269  288.777   7.8213  312.938   8.7368  169.885   2.3019  176.842   2.4702 -6.956451 3.376523 
1 1 1    8   21    9 o   64.164   0.9388   40.995   0.8444   38.867   1.5452   43.558   1.8616   62.338   1.2394   65.991   1.4105 -3.652988 1.877673 
1 1 1    8   21   10 o   49.478   0.9446   24.253   0.6542   19.642   1.1919   29.863   1.4500   44.315   1.3449   54.641   1.3268 -10.32626 1.889205 
1 1 1    8   21   11 o   58.850   0.9938   34.312   0.8199   40.910   1.8186   28.895   1.4930   63.952   1.4219   53.747   1.3889 10.20478 1.987645 
1 1 1    8   21   12 f  219.777   2.2306  483.063   6.9183  501.073   14.515  466.661   13.219  223.677   3.2447  215.877   3.0616 7.799438 4.461125 
1 1 1    8   21   13 o   18.883   1.9216   3.5600   0.4675   6.0672   1.1336   1.8002   0.7956   24.622   2.3020   13.145   3.0776 11.47700 3.843233 
1 1 1    8   21   14 o  235.764   4.7748   0.0000   0.0000  ?   ?   557.638   22.515  ?   ?   235.764   4.7748      ?      ? 
1 1 1    8   21   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   21   16 o  173.996   2.8699   0.0000   0.0000  ?   ?   303.197   9.9871  ?   ?   173.996   2.8699      ?      ? 
1 1 1    8   21   17 o  126.110   1.4001  159.374   2.4875  163.796   4.7862  154.589   5.1794  127.939   1.8705  124.281   2.0837 3.657852 2.800122 
1 1 1    8   21   18 o   66.928   1.1302   44.561   1.0618   41.192   1.9476   48.599   2.3347   64.165   1.5177   69.691   1.6750 -5.526321 2.260349 
1 1 1    8   21   19 f   52.483   1.2527   27.380   0.9220   33.162   2.0122   22.490   1.7019   57.563   1.7478   47.403   1.7951 10.15979 2.505448 
1 1 1    8   21   20 o   71.705   1.6125   51.619   1.6266   53.656   3.1181   49.398   3.4007   73.194   2.1300   70.215   2.4216 2.979706 3.225093 
1 1 1    8   21   21 o   53.546   1.2234   28.732   0.9149   22.315   1.7326   35.912   1.9384   47.202   1.8353   59.890   1.6183 -12.68807 2.446892 
1 1 1    8   21   22 o   87.988   1.3127   77.022   1.6190   70.591   2.9460   84.867   3.5942   83.949   1.7547   92.028   1.9528 -8.079514 2.625315 
1 1 1    8   21   23 o   78.022   1.2622   60.983   1.3905   60.208   2.6819   61.818   2.8877   77.513   1.7299   78.532   1.8385 -1.018761 2.524468 
1 1 1    8   21   24 o   99.720   1.4111  100.266   1.9537   94.955   4.3069  104.675   3.5758   97.254   2.2143  102.186   1.7497 -4.931351 2.822103 
1 1 1    8   21   25 o  109.337   1.3778  119.881   2.1091  118.877   3.8891  121.071   4.6080  108.868   1.7862  109.805   2.0983 -0.9375000 2.755561 
1 1 1    8   21   26 o   30.257   1.8114   9.2261   0.7707   9.1546   1.6374   9.2897   1.4561   30.132   2.7170   30.381   2.3964 -0.2493362 3.622824 
1 1 1    8   21   27 o   24.373   2.3153   6.0174   0.7976   6.0488   1.6312   5.9873   1.5606   24.429   3.3387   24.317   3.2088 0.1119690 4.630680 
1 1 1    8   21   28 o   35.604   1.8054   13.261   0.8300   14.958   1.4008   10.795   2.0367   38.583   1.8154   32.626   3.1214 5.957172 3.610896 
1 1 1    8   21   29 o   16.207   2.9612   2.7280   0.7430   1.1182   1.4285   4.4728   1.5483   11.858   4.4507   20.556   3.9072 -8.697198 5.922384 
1 1 1    8   21   30 o   27.913   2.5672   8.0375   0.9901   8.2145   1.7787   7.8152   2.2333   28.360   3.1360   27.467   4.0655 0.8928547 5.134475 
1 1 1    8   21   31 f   32.542   2.1913   11.093   0.9589   12.402   1.7019   9.4034   2.1965   34.943   2.4352   30.141   3.6437 4.802511 4.382567 
1 1 1    8   21   32 o   12.974   3.3926   1.4943   0.8231   1.4469   1.7572   1.5360   1.5483   13.061   4.9287   12.888   4.6634 0.1728401 6.785180 
1 1 1    8   21   33 o   13.867   3.3572   1.0534   0.9492  -1.4100   1.7050   4.1472   2.1412   8.6146   4.0226   19.119   5.3761 -10.50418 6.714476 
1 1 1    8   21   34 o   16.850   3.6099   3.1831   0.9176   3.1703   1.5729   3.2010   2.2026   16.804   4.5630   16.896   5.5951 -0.9182549E-01 7.219850 
1 1 1    8   21   35 o   15.168   3.3104   2.5578   0.8051   3.2686   1.5698   1.8094   1.6527   16.953   4.5385   13.384   4.8205 3.568407 6.620839 
1 1 1    8   21   36 o   38.943   1.9804   15.797   1.0866   13.876   2.1135   17.830   2.2364   36.450   2.8992   41.436   2.6987 -4.985573 3.960844 
1 1 1    8   21   37 o   27.677   2.8547   8.3279   1.1047   6.7830   1.9907   10.254   2.4822   24.846   4.0059   30.507   4.0682 -5.660358 5.709468 
1 1 1    8   21   38 o   17.931   3.9122   3.8611   1.0553   2.7187   1.7572   5.5787   2.6419   15.154   4.9975   20.709   6.0204 -5.555614 7.824340 
1 1 1    8   21   39 o   24.252   2.9879   7.0979   0.9841   2.5190   1.8278   12.439   2.1320   14.533   5.0857   33.970   3.1380 -19.43631 5.975899 
1 1 1    8   21   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   22    0 o  202.729   2.8460  411.298   8.1496  417.469   16.856  405.522   15.778  204.195   4.1274  201.264   3.9197 2.930817 5.692074 
1 1 1    8   22    1 o   22.163   1.8849   3.4712   0.2983   2.7279   0.3502   7.7414   2.0122   16.516   1.0602   27.810   3.6177 -11.29418 3.769852 
1 1 1    8   22    2 o   51.728   1.0927   26.760   1.1305   26.760   1.1305  ?   ?    51.728   1.0927  ?   ?       ?      ? 
1 1 1    8   22    3 o  362.001   3.0561  1312.40   15.645  1323.62   31.491  1301.32   31.092  363.538   4.3312  360.464   4.3127 3.073425 6.112189 
1 1 1    8   22    4 o  222.679   2.0354  495.917   6.4058  512.704   13.167  480.012   12.475  226.345   2.9085  219.013   2.8481 7.331818 4.070766 
1 1 1    8   22    5 o  127.970   1.3532  163.832   2.4482  169.891   4.9336  157.864   4.8599  130.319   1.8929  125.621   1.9344 4.698402 2.706433 
1 1 1    8   22    6 o  293.878   2.6249  864.783   10.907  874.312   22.149  855.539   21.489  295.468   3.7481  292.287   3.6759 3.181030 5.249869 
1 1 1    8   22    7 o   77.863   1.0147   60.402   1.1131   55.557   2.0859   65.947   2.3869   74.528   1.3994   81.198   1.4698 -6.669228 2.029459 
1 1 1    8   22    8 o  181.931   2.4872  331.229   9.0501  331.229   9.0501  ?   ?   181.931   2.4872  ?   ?       ?      ? 
1 1 1    8   22    9 o   11.242   2.5383   1.0010   0.5343   1.9722   0.9001  -0.4178   1.3148   13.758   3.3071   8.7267   3.8517 5.031224 5.076676 
1 1 1    8   22   10 o   82.692   1.0656   68.286   1.2361   66.877   2.2886   69.940   2.6880   81.768   1.3995   83.616   1.6074 -1.847878 2.131223 
1 1 1    8   22   11 o   15.930   2.3191   2.6740   0.5103   3.4929   0.9738   1.7725   1.0721   18.680   2.6066   13.179   3.8365 5.500840 4.638192 
1 1 1    8   22   12 o  135.315   1.5505  182.764   2.9308  178.164   5.3330  188.378   6.5065  133.438   1.9983  137.193   2.3713 -3.754898 3.101015 
1 1 1    8   22   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   22   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   22   15 o  107.451   2.0985   0.0000   0.0000  ?   ?   115.547   4.5097  ?   ?   107.451   2.0985      ?      ? 
1 1 1    8   22   16 o  104.357   1.4846  108.398   2.1410  104.307   3.7663  113.787   4.9613  102.097   1.8444  106.616   2.3267 -4.518341 2.969101 
1 1 1    8   22   17 o  270.352   2.6676  731.729   10.162  706.083   19.178  760.633   21.615  265.357   3.6137  275.348   3.9250 -9.991486 5.335188 
1 1 1    8   22   18 o  158.338   1.8022  250.518   4.0262  234.578   7.6493  268.231   8.5002  153.038   2.4991  163.638   2.5973 -10.59964 3.604376 
1 1 1    8   22   19 o  117.292   2.1647   0.0000   0.0000  ?   ?   137.770   5.0780  ?   ?   117.292   2.1647      ?      ? 
1 1 1    8   22   20 o   91.207   1.7330   83.348   2.2018   83.826   4.9029   82.959   3.9967   91.422   2.6815   90.993   2.1962 0.4298401 3.466021 
1 1 1    8   22   21 o  132.487   1.5820  175.577   2.9569  186.354   6.2454  165.888   5.6156  136.331   2.2905  128.643   2.1826 7.688049 3.163922 
1 1 1    8   22   22 o   97.281   1.3854   94.898   1.9025  103.394   3.8738   86.698   3.7386  101.568   1.9070   92.994   2.0101 8.573219 2.770791 
1 1 1    8   22   23 o  125.552   1.5842  158.229   2.8124  154.693   5.6187  161.771   5.6310  124.144   2.2630  126.961   2.2176 -2.817688 3.168403 
1 1 1    8   22   24 o   94.672   1.3285   89.897   1.7761   89.662   3.4406   90.148   3.6710   94.554   1.8194   94.791   1.9364 -0.2374344 2.657038 
1 1 1    8   22   25 o   24.550   2.4908   6.0193   0.8532   5.1702   1.5145   7.1147   1.9538   22.609   3.3493   26.491   3.6877 -3.881395 4.981672 
1 1 1    8   22   26 o   40.127   1.3437   15.692   0.7421   12.223   1.2595   20.665   1.8063   34.897   1.8046   45.356   1.9913 -10.45927 2.687334 
1 1 1    8   22   27 o   77.171   1.3899   59.853   1.5155   63.726   3.0874   56.119   2.9768   79.628   1.9386   74.714   1.9921 4.913612 2.779705 
1 1 1    8   22   28 o   23.032   2.6281   5.8117   0.7705   3.9444   1.7357   7.3021   1.3855   19.179   4.5812   26.885   2.5767 -7.705515 5.256111 
1 1 1    8   22   29 o   26.612   2.5182   7.1661   0.9303   6.4819   1.6343   8.0701   2.1596   25.209   3.2416   28.014   3.8545 -2.805820 5.036321 
1 1 1    8   22   30 o   52.176   1.5610   27.447   1.1368   26.650   2.0613   28.428   2.5344   51.384   2.0058   52.968   2.3924 -1.583717 3.121976 
1 1 1    8   22   31 o   57.018   1.5455   33.066   1.2395   36.606   2.4607   29.473   2.4975   60.151   2.0454   53.885   2.3175 6.266434 3.091017 
1 1 1    8   22   32 o   47.602   1.6756   23.183   1.1105   24.425   2.0582   21.728   2.4115   49.084   2.0967   46.120   2.6144 2.963642 3.351279 
1 1 1    8   22   33 o   56.084   1.5647   31.709   1.2205   29.205   2.1627   34.953   2.8017   53.649   2.0156   58.518   2.3939 -4.868492 3.129389 
1 1 1    8   22   34 o   10.739   3.5259  -0.6704   0.8608  -1.2472   1.1674   0.9492   3.2778   6.8252   3.2222   14.652   6.2726 -7.827185 7.051851 
1 1 1    8   22   35 o   37.147   2.3188   14.548   1.2111   16.328   2.4299   12.780   2.4146   39.529   3.0736   34.765   3.4727 4.763916 4.637569 
1 1 1    8   22   36 o   32.077   2.5817   11.022   1.1659   9.6399   2.1842   12.604   2.5006   29.932   3.6486   34.223   3.6534 -4.291067 5.163347 
1 1 1    8   22   37 o   33.081   2.2717   11.690   1.0585   11.846   2.0275   11.520   2.2149   33.425   3.0329   32.736   3.3830 0.6889420 4.543456 
1 1 1    8   22   38 o   18.724   3.2187   4.1882   0.8411   4.6295   1.4930   3.6188   1.9261   20.262   3.8239   17.187   5.1785 3.075581 6.437324 
1 1 1    8   22   39 o   28.610   2.8872   9.4105   1.0786   9.9287   1.8862   8.7183   2.5190   30.356   3.1068   26.865   4.8674 3.491108 5.774394 
1 1 1    8   23    0 o   56.513   1.7013   31.432   1.3386   26.511   2.3562   37.905   3.0996   51.477   2.2886   61.550   2.5180 -10.07270 3.402667 
1 1 1    8   23    1 o  306.257   3.2905  934.274   13.354  913.369   21.968  966.684   34.059  302.034   3.6367  310.480   5.4849 -8.446594 6.581005 
1 1 1    8   23    2 o  216.204   2.1327  465.504   6.4885  512.732   14.061  425.035   12.048  226.330   3.1062  206.079   2.9232 20.25145 4.265429 
1 1 1    8   23    3 o  379.751   3.3176  1440.23   17.730  1536.09   38.243  1357.38   33.055  391.454   4.8848  368.048   4.4905 23.40579 6.635203 
1 1 1    8   23    4 o  196.192   2.8028  385.235   10.998  385.235   10.998  ?   ?   196.192   2.8028  ?   ?       ?      ? 
1 1 1    8   23    5 o   61.063   1.3055   37.294   1.5944   37.294   1.5944  ?   ?    61.063   1.3055  ?   ?       ?      ? 
1 1 1    8   23    6 o   41.862   0.9396   17.111   0.5444   13.480   0.9400   22.106   1.2933   36.712   1.2803   47.012   1.3755 -10.30044 1.879145 
1 1 1    8   23    7 o  164.906   1.5864  271.918   3.6973  281.883   7.6093  262.499   7.1915  167.842   2.2668  161.970   2.2200 5.871719 3.172851 
1 1 1    8   23    8 o   57.286   0.9685   32.820   0.7830   32.720   1.5084   32.929   1.6282   57.195   1.3186   57.376   1.4188 -0.1812744 1.936969 
1 1 1    8   23    9 o  144.748   1.5464  209.622   3.1651  213.083   6.4205  206.257   6.2423  145.925   2.1999  143.570   2.1740 2.355225 3.092850 
1 1 1    8   23   10 o   32.286   1.2862   10.574   0.5493   16.583   1.2257   5.6955   0.9953   40.715   1.5052   23.858   2.0860 16.85742 2.572362 
1 1 1    8   23   11 o  140.876   1.5767  198.519   3.1397  207.707   6.4174  189.717   6.1471  144.066   2.2272  137.686   2.2323 6.380341 3.153355 
1 1 1    8   23   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   23   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   23   14 o   74.087   1.2357   54.735   1.2847   66.014   2.7494   44.842   2.4115   81.229   1.6924   66.945   1.8011 14.28362 2.471478 
1 1 1    8   23   15 o   32.647   1.3164   10.415   0.5907   7.2253   1.0230   14.773   1.3978   26.871   1.9035   38.424   1.8189 -11.55317 2.632792 
1 1 1    8   23   16 o  304.565   3.0283  931.022   13.043  942.292   26.250  919.891   25.925  306.397   4.2837  302.733   4.2818 3.663361 6.056693 
1 1 1    8   23   17 o   47.433   1.3372   22.339   0.8869   20.512   1.5974   24.619   1.9937   45.273   1.7642   49.593   2.0101 -4.320515 2.674488 
1 1 1    8   23   18 o   54.578   1.2614   29.478   0.9603   26.355   1.7080   33.488   2.1934   51.317   1.6642   57.839   1.8961 -6.522507 2.522876 
1 1 1    8   23   19 o   48.653   1.5275   23.692   1.0414   23.943   2.2671   23.479   1.9261   48.885   2.3189   48.421   1.9890 0.4635277 3.055006 
1 1 1    8   23   20 o  164.191   1.9355  270.562   4.4836  270.993   8.6292  270.096   9.3327  164.350   2.6253  164.031   2.8448 0.3188629 3.871036 
1 1 1    8   23   21 o   74.825   1.3907   55.632   1.4597   66.288   3.2164   46.777   2.6726   81.329   1.9774   68.321   1.9559 13.00751 2.781322 
1 1 1    8   23   22 o   46.073   1.3930   21.117   0.8981   19.314   1.6220   23.353   2.0122   43.895   1.8476   48.251   2.0851 -4.356911 2.785902 
1 1 1    8   23   23 o   53.432   1.1867   28.695   0.8917   30.139   1.7142   27.129   1.8586   54.846   1.5627   52.019   1.7864 2.826889 2.373495 
1 1 1    8   23   24 f   92.377   1.4826   85.674   1.9364   86.590   3.9352   84.787   3.8123   92.859   2.1189   91.895   2.0743 0.9639740 2.965225 
1 1 1    8   23   25 o   44.753   1.4624   19.862   0.8845   18.659   1.4807   21.645   2.1965   43.126   1.7167   46.380   2.3679 -3.254242 2.924753 
1 1 1    8   23   26 o   53.981   1.4219   29.211   1.0831   27.258   2.0613   31.374   2.2825   52.087   1.9787   55.874   2.0425 -3.786366 2.843807 
1 1 1    8   23   27 o   94.232   1.5632   89.757   2.0655   94.575   3.9229   84.400   4.3622   96.966   2.0229   91.498   2.3838 5.467789 3.126402 
1 1 1    8   23   28 o   20.304   2.3682   4.2952   0.6545   4.6571   1.2380   3.8891   1.3885   21.427   2.8889   19.181   3.7534 2.246155 4.736433 
1 1 1    8   23   29 o   44.022   1.6426   19.661   1.0168   22.272   2.0490   17.090   2.0183   46.962   2.1816   41.083   2.4564 5.878819 3.285295 
1 1 1    8   23   30 o   15.429   3.3253   2.2700   0.9032   0.3471   1.8033   4.1994   1.8094   11.264   4.7295   19.594   4.6758 -8.329868 6.650634 
1 1 1    8   23   31 o   25.575   2.6127   7.0607   0.8771   8.4111   1.6282   5.4835   1.9016   28.674   2.8391   22.475   4.3868 6.198515 5.225407 
1 1 1    8   23   32 o   24.787   2.4224   6.3939   0.8469   6.7553   1.6681   6.0211   1.7203   25.543   3.2653   24.032   3.5792 1.510647 4.844893 
1 1 1    8   23   33 o   50.143   1.6389   25.668   1.1619   24.895   2.3101   26.450   2.3378   49.374   2.3394   50.911   2.2959 -1.537575 3.277855 
1 1 1    8   23   34 o   12.017   3.8420  -0.4891   1.2644  -1.0138   2.0214   0.3871   3.3761   9.8723   4.5179   14.161   6.2154 -4.288770 7.683914 
1 1 1    8   23   35 o   34.213   1.9787   12.152   0.9566   12.276   1.8770   12.024   1.9507   34.422   2.7264   34.004   2.8683 0.4180946 3.957366 
1 1 1    8   23   36 o   16.942   3.7550   3.0191   1.2347   5.2070   1.9446  -0.7864   3.3823   21.129   4.7217   12.755   5.8400 8.373854 7.509966 
1 1 1    8   23   37 o   36.930   2.2219   14.669   1.0807   14.982   1.8033   14.202   2.6972   37.946   2.3761   35.913   3.7552 2.033112 4.443794 
1 1 1    8   23   38 o   10.810   3.1915   0.7029   0.8117   0.6236   1.5544   0.7895   1.6988   10.519   4.4028   11.100   4.6214 -0.5806122 6.382944 
1 1 1    8   23   39 o   9.4181   3.1829  -1.8717   1.1219  -2.4269   1.9384  -1.1090   2.6634   8.0759   3.9070   10.760   5.0258 -2.684261 6.365776 
1 1 1    8   24    0 o  215.807   3.0698  466.406   9.3502  422.255   18.149  513.321   19.286  205.271   4.4208  226.343   4.2604 -21.07227 6.139577 
1 1 1    8   24    1 o   21.032   2.1524   3.3030   0.4304   2.2856   0.5407   7.2745   2.1105   15.115   1.7885   26.949   3.9157 -11.83316 4.304822 
1 1 1    8   24    2 o   19.131   2.6084   4.1438   0.3544   4.3991   0.4362   3.0382   1.8893   20.973   1.0400   17.290   5.1120 3.682564 5.216711 
1 1 1    8   24    3 o   88.813   1.1263   78.341   1.3893   83.973   3.1857   73.986   2.4637   91.621   1.7385   86.005   1.4323 5.616005 2.252537 
1 1 1    8   24    4 o  132.913   1.4597  176.073   2.7183  185.226   5.9904  168.468   4.9766  136.059   2.2014  129.768   1.9175 6.291840 2.919417 
1 1 1    8   24    5 o  153.863   1.6428  236.946   3.5729  233.653   7.2407  240.153   7.0533  152.805   2.3693  154.920   2.2764 -2.115036 3.285650 
1 1 1    8   24    6 o   92.217   1.1371   85.022   1.4817   86.941   3.0536   83.214   2.8785   93.226   1.6377   91.207   1.5780 2.018646 2.274231 
1 1 1    8   24    7 o   71.630   1.1164   50.685   1.1167   44.108   1.9907   59.090   2.5436   66.404   1.4989   76.856   1.6548 -10.45219 2.232723 
1 1 1    8   24    8 o   54.028   1.0982   29.202   0.8385   30.834   1.6988   27.611   1.6558   55.519   1.5299   52.537   1.5758 2.981808 2.196362 
1 1 1    8   24    9 o   70.384   1.1228   49.313   1.1022   47.091   1.9845   52.089   2.4791   68.612   1.4462   72.157   1.7179 -3.544807 2.245546 
1 1 1    8   24   10 o   90.340   1.3378   81.395   1.6885   78.834   3.0689   84.529   3.7540   88.768   1.7286   91.911   2.0422 -3.142509 2.675564 
1 1 1    8   24   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   24   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   24   13 o  204.367   2.1903  418.535   6.3121  422.891   12.141  413.816   13.148  205.490   2.9540  203.243   3.2346 2.246841 4.380516 
1 1 1    8   24   14 o   23.426   2.1513   5.9073   0.6344   8.1869   1.2257   3.4621   1.3148   28.600   2.1428   18.251   3.7310 10.34973 4.302556 
1 1 1    8   24   15 o   82.601   1.9637   0.0000   0.0000  ?   ?    68.281   3.2440  ?   ?    82.601   1.9637      ?      ? 
1 1 1    8   24   16 o  113.495   2.2804   0.0000   0.0000  ?   ?   128.965   5.1763  ?   ?   113.495   2.2804      ?      ? 
1 1 1    8   24   17 o  204.132   3.3853   0.0000   0.0000  ?   ?   418.004   13.821  ?   ?   204.132   3.3853      ?      ? 
1 1 1    8   24   18 o  155.545   2.8677   0.0000   0.0000  ?   ?   242.593   8.9211  ?   ?   155.545   2.8677      ?      ? 
1 1 1    8   24   19 o  164.701   2.7306   0.0000   0.0000  ?   ?   272.158   8.9948  ?   ?   164.701   2.7306      ?      ? 
1 1 1    8   24   20 o   96.065   1.4013   92.631   1.8975  102.470   3.8339   82.990   3.7571  101.133   1.8955   90.998   2.0644 10.13475 2.802562 
1 1 1    8   24   21 o   50.223   1.2584   24.585   0.8718   19.123   1.4899   32.287   2.1012   43.689   1.7052   56.758   1.8511 -13.06926 2.516747 
1 1 1    8   24   22 o   48.209   1.2510   23.332   0.8509   25.095   1.6988   21.562   1.7050   50.042   1.6974   46.377   1.8381 3.664417 2.501989 
1 1 1    8   24   23 o  126.262   1.6534  160.508   2.9441  149.400   5.9597  171.353   5.8184  121.909   2.4443  130.616   2.2273 -8.707733 3.306880 
1 1 1    8   24   24 o  109.688   1.5103  121.111   2.2844  122.726   4.0643  119.037   5.2163  110.591   1.8375  108.784   2.3975 1.806625 3.020694 
1 1 1    8   24   25 o   16.666   3.3041   2.7165   0.8773   0.9800   1.6005   4.8230   1.9415   12.039   4.6598   21.293   4.6856 -9.254129 6.608233 
1 1 1    8   24   26 o  123.533   1.6682  153.782   2.9126  156.681   5.7569  150.814   5.8952  124.731   2.3077  122.334   2.4094 2.396576 3.336327 
1 1 1    8   24   27 o   52.520   1.5051   27.968   1.0995   29.872   2.0429   25.749   2.3808   54.510   1.8739   50.530   2.3558 3.979115 3.010188 
1 1 1    8   24   28 o   40.695   1.7188   16.762   0.9876   15.787   1.9845   17.729   1.9661   39.500   2.5120   41.890   2.3467 -2.389633 3.437665 
1 1 1    8   24   29 o   13.538   3.6175   1.2609   0.9341   2.0644   1.3732  -0.4485   2.9215   14.062   4.4002   13.014   5.7430 1.048215 7.234933 
1 1 1    8   24   30 o   30.666   2.4456   10.851   0.8678   14.789   1.5421   5.7846   1.9845   38.242   2.0163   23.090   4.4564 15.15149 4.891285 
1 1 1    8   24   31 o   33.525   2.0656   11.292   0.9602   8.6477   1.6773   14.832   2.2456   29.040   2.8879   38.009   2.9541 -8.969416 4.131183 
1 1 1    8   24   32 o   41.006   1.8605   17.227   1.0626   17.163   2.3562   17.280   1.9354   40.838   2.8848   41.173   2.3503 -0.3349724 3.721010 
1 1 1    8   24   33 o   32.698   2.3744   11.353   1.0595   12.475   1.9169   9.9656   2.3685   34.772   2.7564   30.625   3.8670 4.147432 4.748849 
1 1 1    8   24   34 f   18.585   3.1546   3.9654   0.8258   4.6787   1.5391   3.1396   1.7818   20.623   3.8741   16.547   4.9796 4.076006 6.309151 
1 1 1    8   24   35 o   13.690   3.5117   1.8866   0.8869   2.3009   1.5329   1.3179   2.1043   14.358   4.6677   13.021   5.2480 1.336295 7.023427 
1 1 1    8   24   36 o   30.968   2.1993   10.182   0.9598   10.896   1.8954   9.4495   1.9446   32.159   2.9469   29.776   3.2653 2.383194 4.398520 
1 1 1    8   24   37 o   16.251   3.5995   3.1752   0.9160   2.7279   1.7080   3.6925   1.9753   15.176   4.9270   17.326   5.2489 -2.149747 7.199062 
1 1 1    8   24   38 o   22.068   3.5407   5.7884   1.0799   3.4068   1.8309   9.2129   2.6327   16.557   5.0609   27.579   4.9530 -11.02183 7.081322 
1 1 1    8   24   39 o   13.026   3.7130   1.6469   1.0330   0.8417   1.8002   2.7310   2.4238   11.195   4.7143   14.856   5.7376 -3.660077 7.425931 
1 1 1    8   25    0 o  105.678   2.0040  111.810   2.9936  107.013   5.9535  116.662   6.0211  103.396   2.8790  107.961   2.7886 -4.564209 4.008075 
1 1 1    8   25    1 o  198.459   2.3248  394.825   6.1469  396.684   10.273  392.055   15.305  199.090   2.5799  197.827   3.8682 1.263138 4.649622 
1 1 1    8   25    2 o  182.835   2.1029  330.959   4.6206  323.454   6.9212  346.033   13.901  179.808   1.9246  185.862   3.7395 -6.054169 4.205752 
1 1 1    8   25    3 f  184.280   1.8009  339.626   4.6890  317.878   9.1300  362.588   9.6399  178.219   2.5615  190.342   2.5323 -12.12289 3.601867 
1 1 1    8   25    4 f  102.764   1.1899  104.386   1.7048  119.190   3.9045   92.913   3.0259  109.152   1.7886   96.376   1.5699 12.77605 2.379790 
1 1 1    8   25    5 o  134.363   1.4419  180.523   2.7382  175.033   5.3299  186.323   5.6310  132.264   2.0149  136.461   2.0632 -4.197067 2.883842 
1 1 1    8   25    6 o  138.447   1.5112  191.689   2.9572  185.432   5.7692  198.270   6.0672  136.131   2.1190  140.763   2.1551 -4.631973 3.022354 
1 1 1    8   25    7 f  117.295   1.4651  137.014   2.4200  152.859   5.2101  123.270   4.5189  123.597   2.1077  110.994   2.0357 12.60287 2.930244 
1 1 1    8   25    8 o  149.992   1.6521  225.054   3.4966  222.459   6.7092  227.878   7.3021  149.094   2.2500  150.890   2.4197 -1.796036 3.304157 
1 1 1    8   25    9 o   55.506   1.6465   30.821   1.8278   30.821   1.8278  ?   ?    55.506   1.6465  ?   ?       ?      ? 
1 1 1    8   25   10 o  155.703   2.4183  242.309   5.2811  235.923   9.7536  249.849   11.517  153.489   3.1773  157.918   3.6465 -4.429276 4.836540 
1 1 1    8   25   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   25   12 o  331.892   3.1467  1105.24   14.766  1142.56   29.801  1068.60   29.267  337.453   4.4156  326.331   4.4842 11.12152 6.293355 
1 1 1    8   25   13 o   89.000   1.3047   79.202   1.6254   78.557   2.9952   79.967   3.5543   88.609   1.6901   89.391   1.9881 -0.7825546 2.609384 
1 1 1    8   25   14 o   46.963   1.2645   22.067   0.8360   25.381   1.7357   18.988   1.6128   50.365   1.7231   43.560   1.8512 6.804134 2.529056 
1 1 1    8   25   15 o  232.778   3.5540   0.0000   0.0000  ?   ?   543.390   16.546  ?   ?   232.778   3.5540      ?      ? 
1 1 1    8   25   16 o  275.754   4.0651   0.0000   0.0000  ?   ?   763.726   22.419  ?   ?   275.754   4.0651      ?      ? 
1 1 1    8   25   17 o  190.273   2.1182  362.819   5.6948  353.851   11.053  372.351   11.747  187.858   2.9419  192.687   3.0483 -4.829178 4.236345 
1 1 1    8   25   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   25   19 o   73.814   1.3675   54.668   1.4245   57.809   2.8170   51.456   2.8815   75.967   1.8541   71.660   2.0105 4.306442 2.734962 
1 1 1    8   25   20 o  108.875   1.6186  118.163   2.4771  106.500   4.5650  132.001   5.4159  103.049   2.2150  114.702   2.3609 -11.65297 3.237258 
1 1 1    8   25   21 o   86.848   1.3888   75.445   1.7015   83.494   3.5819   68.161   3.2410   91.249   1.9627   82.446   1.9655 8.803169 2.777681 
1 1 1    8   25   22 o   60.044   1.2920   36.142   1.0963   34.072   2.1504   38.296   2.2364   58.289   1.8446   61.799   1.8094 -3.510895 2.583909 
1 1 1    8   25   23 o   47.870   1.3359   22.102   0.8625   18.097   1.4039   28.480   2.2364   42.486   1.6522   53.255   2.0997 -10.76987 2.671812 
1 1 1    8   25   24 o   44.498   1.6295   19.878   1.0188   19.323   1.8954   20.524   2.2026   43.843   2.1616   45.153   2.4391 -1.309959 3.259082 
1 1 1    8   25   25 f   78.439   1.3805   62.023   1.5130   64.395   2.8170   59.271   3.2686   80.098   1.7585   76.779   2.1286 3.318901 2.760997 
1 1 1    8   25   26 o   78.043   1.3022   61.216   1.4360   64.816   2.9030   57.692   2.8416   80.321   1.8071   75.765   1.8753 4.556038 2.604312 
1 1 1    8   25   27 o   15.281   3.2204   2.2794   0.7631   1.1489   1.3148   3.8431   1.8186   11.684   4.2905   18.877   4.8037 -7.192830 6.440860 
1 1 1    8   25   28 o   67.275   1.4468   45.661   1.3754   48.138   2.7709   43.220   2.7310   69.099   2.0051   65.452   2.0863 3.646996 2.893571 
1 1 1    8   25   29 o   29.887   2.2530   9.1939   0.9454   9.9901   1.8371   8.3497   1.9476   31.281   2.9364   28.494   3.4177 2.787035 4.505911 
1 1 1    8   25   30 o   65.447   1.5917   43.159   1.4435   41.023   2.5498   45.945   3.3270   63.690   2.0017   67.203   2.4753 -3.513313 3.183379 
1 1 1    8   25   31 o   29.719   2.0346   9.0996   0.8508   9.9686   1.6835   8.2114   1.7203   31.206   2.6973   28.232   3.0467 2.973480 4.069150 
1 1 1    8   25   32 o   11.096   3.3084   0.2958   0.8061  -0.3809   1.2595   1.4991   2.2395   8.3447   3.7169   13.848   5.4741 -5.503246 6.616723 
1 1 1    8   25   33 f   16.366   3.3769   2.9812   0.8340   2.2272   1.5360   3.8769   1.8248   14.318   4.6724   18.413   4.8768 -4.095004 6.753814 
1 1 1    8   25   34 o   19.658   3.2463   4.5653   0.9639   6.5249   1.6957   1.9845   2.2333   24.870   3.4092   14.446   5.5255 10.42385 6.492621 
1 1 1    8   25   35 o   16.519   3.5636   3.2063   0.9195   3.7110   1.7940   2.6757   1.8862   17.744   4.8978   15.293   5.1777 2.451085 7.127185 
1 1 1    8   25   36 o   12.666   3.7874   0.9872   1.1544   0.7404   2.0951   1.2902   2.5713   11.908   5.0536   13.424   5.6427 -1.515970 7.574845 
1 1 1    8   25   37 o   23.987   3.2591   6.6847   1.0781   4.9643   2.0214   8.6507   2.3101   20.205   5.0186   27.770   4.1594 -7.565702 6.518161 
1 1 1    8   25   38 o   11.219   3.3237   0.5553   0.9364  -0.6973   2.1873   1.4930   1.6374   10.208   4.6833   12.229   4.7173 -2.020759 6.647310 
1 1 1    8   26    0 o   32.444   2.4534   10.625   1.1128   12.389   2.2149   8.8443   2.2364   35.176   3.1484   29.712   3.7635 5.463924 4.906754 
1 1 1    8   26    1 o  177.154   2.1626  313.052   4.9694  309.341   7.9933  319.150   13.136  175.821   2.2731  178.488   3.6798 -2.666962 4.325262 
1 1 1    8   26    2 o  204.876   2.3020  429.714   5.9088  455.003   9.4095  387.029   15.882  213.238   2.2063  196.515   4.0410 16.72331 4.604065 
1 1 1    8   26    3 o   92.378   1.4580   83.511   1.5886   80.032   2.3347   90.919   4.9705   89.450   1.3050   95.307   2.6076 -5.856934 2.915963 
1 1 1    8   26    4 o  132.363   1.4184  174.539   2.6445  159.044   4.9459  192.344   5.6832  126.078   1.9614  138.647   2.0495 -12.56882 2.836864 
1 1 1    8   26    5 o  134.447   1.4601  180.295   2.7665  193.398   5.9105  168.766   5.2009  139.022   2.1258  129.872   2.0023 9.149567 2.920287 
1 1 1    8   26    6 o   50.658   1.0132   25.669   0.7257   26.690   1.4684   24.671   1.4346   51.654   1.4214   49.662   1.4444 1.991714 2.026470 
1 1 1    8   26    7 o  158.072   1.7207  250.102   3.8461  254.745   7.7076  245.477   7.6769  159.537   2.4156  156.606   2.4510 2.931107 3.441333 
1 1 1    8   26    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   26    9 o  167.423   1.9062  280.711   4.5089  285.816   8.8535  275.414   9.1883  168.979   2.6197  165.866   2.7698 3.112823 3.812436 
1 1 1    8   26   10 o  131.055   2.8199  171.964   7.3912  171.964   7.3912  ?   ?   131.055   2.8199  ?   ?       ?      ? 
1 1 1    8   26   11 o  154.561   1.7065  239.322   3.7206  264.118   7.5755  215.390   7.3114  162.440   2.3318  146.682   2.4922 15.75780 3.413001 
1 1 1    8   26   12 o   13.627   2.7668   1.7133   0.6630   3.0689   1.1428  -0.1597   1.5790   17.197   3.4443   10.057   4.3309 7.139190 5.533519 
1 1 1    8   26   13 o  152.807   1.7891  232.660   3.8347  218.871   7.0287  249.216   8.4388  147.860   2.3768  157.754   2.6747 -9.893951 3.578138 
1 1 1    8   26   14 o   78.672   1.2533   61.757   1.3906   55.818   2.6388   68.373   2.9399   74.686   1.7666   82.659   1.7783 -7.973518 2.506680 
1 1 1    8   26   15 o   85.140   1.3046   72.277   1.5617   68.251   2.8969   76.987   3.3884   82.581   1.7540   87.700   1.9318 -5.119019 2.609283 
1 1 1    8   26   16 o   68.864   1.8468   0.0000   0.0000  ?   ?    47.472   2.5436  ?   ?    68.864   1.8468      ?      ? 
1 1 1    8   26   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   26   18 o   12.686   2.8137   1.5848   0.5554   1.7449   0.9370   1.3517   1.3640   12.959   3.5230   12.413   4.3883 0.5462580 5.627499 
1 1 1    8   26   19 o   80.307   1.3142   64.669   1.4871   65.735   2.8508   63.507   3.1089   81.007   1.7596   79.607   1.9526 1.399963 2.628487 
1 1 1    8   26   20 f   78.486   1.3028   61.958   1.4318   64.592   2.6911   58.964   3.0597   80.291   1.6758   76.682   1.9951 3.608795 2.605516 
1 1 1    8   26   21 o   37.095   1.5789   13.515   0.8105   11.240   1.3978   16.653   1.9292   33.470   2.0881   40.720   2.3689 -7.249695 3.157790 
1 1 1    8   26   22 o   30.274   1.5905   9.5327   0.6346   10.998   1.1090   7.5725   1.4838   33.121   1.6742   27.427   2.7049 5.693420 3.181091 
1 1 1    8   26   23 o   88.469   1.4527   78.466   1.7819   77.310   3.1826   79.936   4.0489   87.774   1.8129   89.165   2.2705 -1.391037 2.905463 
1 1 1    8   26   24 o   34.295   1.9180   12.091   0.9014   13.962   1.6804   9.9256   1.9446   37.258   2.2551   31.333   3.1031 5.925045 3.835967 
1 1 1    8   26   25 o   48.433   1.4656   23.647   0.9878   24.131   1.8033   23.061   2.1842   49.011   1.8396   47.855   2.2821 1.156513 2.931267 
1 1 1    8   26   26 o   60.397   1.4907   36.698   1.2718   35.675   2.4576   37.795   2.6358   59.534   2.0640   61.260   2.1513 -1.725956 2.981314 
1 1 1    8   26   27 f   46.449   1.7046   22.116   1.0971   25.983   2.1258   17.993   2.2671   50.765   2.0938   42.133   2.6904 8.632389 3.409164 
1 1 1    8   26   28 o   34.702   1.7799   12.439   0.8437   14.054   1.5452   10.497   1.8586   37.308   2.0709   32.095   2.8954 5.212772 3.559731 
1 1 1    8   26   29 o   10.463   3.3983  -1.0545   1.0436  -0.9677   1.6620  -1.2012   2.8047   9.0190   4.1150   11.907   5.4092 -2.887793 6.796538 
1 1 1    8   26   30 o   24.549   2.9136   6.3727   0.9880   5.7262   1.8278   7.1332   2.1504   23.047   4.1135   26.051   4.1273 -3.003448 5.827161 
1 1 1    8   26   31 o   37.804   1.9758   14.312   1.0299   11.753   1.7572   17.934   2.4883   33.894   2.5922   41.715   2.9825 -7.821568 3.951560 
1 1 1    8   26   32 f   45.599   1.7401   21.307   1.1220   21.777   2.2548   20.840   2.2333   46.108   2.4452   45.091   2.4765 1.016594 3.480230 
1 1 1    8   26   33 o   18.478   3.7727   3.9883   1.0913   5.2378   2.0859   2.6173   2.2886   21.307   4.9795   15.649   5.6690 5.657208 7.545407 
1 1 1    8   26   34 o   13.260   3.7342   1.3815   1.0647   0.8264   2.1750   1.9139   2.0859   12.447   5.2086   14.073   5.3524 -1.625923 7.468405 
1 1 1    8   26   35 o   15.624   3.7690   2.7191   1.0536   3.9813   2.0890   1.4346   2.1258   18.125   5.3792   13.123   5.2806 5.001732 7.537943 
1 1 1    8   26   36 o   11.514   3.4266   0.7649   0.9507   0.9615   1.9169   0.5714   1.8862   11.841   4.9183   11.187   4.7726 0.6548004 6.853251 
1 1 1    8   26   37 o   15.178   3.7040   2.7941   0.9691   3.0659   1.9599   2.5283   1.9169   15.750   5.2779   14.606   5.1984 1.143291 7.408088 
1 1 1    8   26   38 o   46.867   2.0102   23.632   1.3026   25.114   2.3900   21.857   2.8631   48.886   2.4445   44.848   3.1920 4.037926 4.020474 
1 1 1    8   27    0 o   45.383   1.7673   20.818   1.1181   17.904   2.3255   23.516   2.1535   42.290   2.7495   48.476   2.2212 -6.186588 3.534582 
1 1 1    8   27    1 o  266.026   3.0244  720.399   10.741  768.798   18.417  652.664   25.774  277.050   3.3237  255.001   5.0537 22.04910 6.048718 
1 1 1    8   27    2 o   98.262   1.4809   95.271   1.6348   93.158   2.3439  100.141   5.4036   96.508   1.2144  100.017   2.7014 -3.508759 2.961769 
1 1 1    8   27    3 o   22.993   2.4028   8.5839   0.4755   11.720   0.6636   0.6574   1.6773   34.232   0.9692   11.754   4.7068 22.47766 4.805538 
1 1 1    8   27    4 o   57.585   1.6841   35.013   1.1581   39.159   1.8155   27.709   3.1979   62.567   1.4509   52.603   3.0397 9.963970 3.368211 
1 1 1    8   27    5 o  181.072   1.8736  327.897   4.7840  321.125   9.1085  335.388   10.076  179.113   2.5427  183.032   2.7526 -3.919296 3.747234 
1 1 1    8   27    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   27    7 o   76.162   1.5088   57.334   1.6073   48.190   2.8877   68.813   3.6250   69.398   2.0805   82.926   2.1857 -13.52739 3.017563 
1 1 1    8   27    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   27    9 o   20.177   1.9483   4.1739   0.5264   2.9061   1.0045   5.5695   1.1059   16.765   3.1126   23.589   2.3441 -6.824726 3.896571 
1 1 1    8   27   10 o  117.621   1.4899  138.521   2.4765  142.289   4.9029  134.676   5.0043  119.240   2.0559  116.002   2.1570 3.237915 2.979823 
1 1 1    8   27   11 o   49.764   1.0479   24.780   0.7373   24.149   1.4776   25.408   1.4715   49.131   1.5038   50.397   1.4599 -1.265579 2.095860 
1 1 1    8   27   12 o   52.973   1.2265   27.521   0.8851   24.693   1.4868   31.682   2.1873   49.681   1.4964   56.265   1.9437 -6.584457 2.453006 
1 1 1    8   27   13 o  112.311   1.3873  126.288   2.2002  127.620   4.2824  124.880   4.5251  112.924   1.8961  111.698   2.0256 1.225235 2.774572 
1 1 1    8   27   14 o  112.099   1.4612  125.964   2.3121  132.397   4.5681  119.372   4.6817  115.005   1.9860  109.192   2.1438 5.812752 2.922354 
1 1 1    8   27   15 o   84.447   1.3178   71.190   1.5699   77.537   3.3178   65.489   2.9798   88.009   1.8849   80.884   1.8420 7.124374 2.635514 
1 1 1    8   27   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   27   17 o   95.844   1.3287   91.857   1.7883   89.794   3.3239   94.258   3.8707   94.692   1.7551   96.996   1.9953 -2.304527 2.657376 
1 1 1    8   27   18 o   52.237   1.2332   27.348   0.9101   25.753   1.8125   28.957   1.8278   50.704   1.7873   53.770   1.6997 -3.066181 2.466467 
1 1 1    8   27   19 o   97.565   1.3869   95.636   1.9077  103.969   3.8062   87.263   3.8246  101.847   1.8686   93.284   2.0500 8.562386 2.773828 
1 1 1    8   27   20 o   17.274   2.8232   2.9601   0.7395   1.1121   1.3363   5.2500   1.6558   11.746   4.3243   22.802   3.6308 -11.05610 5.646447 
1 1 1    8   27   21 o   39.040   1.3727   15.368   0.7508   16.451   1.4316   14.174   1.5790   40.504   1.7672   37.576   2.1011 2.927761 2.745415 
1 1 1    8   27   22 o   44.134   1.4102   19.469   0.8761   21.209   1.8924   17.968   1.6312   45.957   2.0588   42.311   1.9277 3.645878 2.820415 
1 1 1    8   27   23 o   24.095   2.6301   6.0311   0.8571   6.5280   1.5974   5.4559   1.8493   25.407   3.1437   22.782   4.2174 2.625504 5.260138 
1 1 1    8   27   24 o   35.360   1.7659   12.765   0.8389   13.563   1.4500   11.671   1.9907   36.739   1.9734   33.982   2.9290 2.757496 3.531755 
1 1 1    8   27   25 o   74.955   1.4824   56.268   1.5642   62.137   3.3792   51.210   2.9123   78.564   2.1506   71.346   2.0409 7.218040 2.964874 
1 1 1    8   27   26 o   75.503   1.3785   57.415   1.4703   58.863   2.8938   55.920   2.9891   76.485   1.8918   74.520   2.0055 1.964996 2.756974 
1 1 1    8   27   27 o   50.028   1.4241   25.167   1.0030   29.027   2.1228   21.710   1.9016   53.661   1.9779   46.394   2.0494 7.267696 2.848175 
1 1 1    8   27   28 o   73.340   1.4183   54.543   1.4567   57.578   2.7556   51.140   3.0904   75.575   1.8231   71.104   2.1732 4.471069 2.836598 
1 1 1    8   27   29 o   26.053   2.2963   6.9450   0.8408   6.2362   1.5483   7.7875   1.8401   24.631   3.1429   27.475   3.3488 -2.843418 4.592614 
1 1 1    8   27   30 o   50.283   1.4470   25.581   1.0216   24.988   1.8985   26.272   2.2118   49.696   1.9101   50.869   2.1740 -1.173531 2.893955 
1 1 1    8   27   31 o   36.454   2.1247   13.751   1.0704   13.907   1.9169   13.554   2.4238   36.835   2.6020   36.073   3.3596 0.7625542 4.249406 
1 1 1    8   27   32 o   17.306   3.4172   3.4195   0.8803   2.7648   1.9845   3.9414   1.5821   15.827   5.3109   18.784   4.3017 -2.956905 6.834486 
1 1 1    8   27   33 o   16.901   3.9862   3.2183   1.1474   4.2424   2.3009   2.1995   2.2886   18.917   5.6519   14.885   5.6226 4.031346 7.972300 
1 1 1    8   27   34 o   37.039   2.1943   14.415   1.1413   13.738   2.1105   15.213   2.4852   36.208   2.9144   37.870   3.2813 -1.662689 4.388659 
1 1 1    8   27   35 o   13.159   3.7139   0.7346   1.1874   2.5958   1.8217  -2.7494   3.4099   14.988   5.0884   11.330   5.4111 3.657653 7.427771 
1 1 1    8   27   36 o   11.513   3.5729   0.2161   1.0366   0.8909   1.5206  -1.2288   3.2563   11.017   4.4525   12.009   5.5889 -0.9919777 7.145712 
1 1 1    8   27   37 o   24.574   3.1892   7.0736   1.0707   7.0103   1.9753   7.1485   2.3378   24.973   3.9549   24.175   5.0043 0.7977486 6.378422 
1 1 1    8   28    0 o  233.944   3.6275  549.566   11.998  560.750   23.909  538.300   24.084  236.346   5.0581  231.541   5.2009 4.804962 7.254923 
1 1 1    8   28    1 f   68.254   1.6553   48.794   1.2500   52.313   1.8340   41.260   3.9260   72.319   1.2680   64.189   3.0582 8.130119 3.310617 
1 1 1    8   28    2 o  133.919   2.5073  179.509   6.7154  179.509   6.7154  ?   ?   133.919   2.5073  ?   ?       ?      ? 
1 1 1    8   28    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   28    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   28    5 o   91.599   1.4895   83.340   1.9031   77.758   3.4099   90.390   4.3069   88.158   1.9340   95.040   2.2659 -6.882042 2.979006 
1 1 1    8   28    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   28    7 o  284.069   3.5514  810.266   14.263  816.012   28.201  804.387   28.858  285.105   4.9457  283.032   5.0981 2.072327 7.102843 
1 1 1    8   28    8 o  130.062   1.4657  169.119   2.6929  163.095   5.1978  175.595   5.5880  127.663   2.0358  132.461   2.1093 -4.798347 2.931452 
1 1 1    8   28    9 o   62.139   1.1143   38.597   0.9774   42.397   2.0214   35.039   1.8924   65.098   1.5526   59.180   1.5988 5.918255 2.228594 
1 1 1    8   28   10 o   92.506   1.7401   85.623   3.2195   85.623   3.2195  ?   ?    92.506   1.7401  ?   ?       ?      ? 
1 1 1    8   28   11 o  100.160   1.3366  100.399   1.8931  101.502   3.7755   99.290   3.7970  100.712   1.8744   99.607   1.9060 1.104568 2.673220 
1 1 1    8   28   12 o   18.391   2.4926   3.4694   0.6312   3.6618   1.2012   3.2563   1.3302   19.114   3.1420   17.668   3.8703 1.445995 4.985124 
1 1 1    8   28   13 o   35.527   1.3438   12.271   0.6561   9.9287   1.1090   15.664   1.6067   31.497   1.7605   39.557   2.0308 -8.059505 2.687662 
1 1 1    8   28   14 o   15.941   2.4751   2.6081   0.5618   3.6434   1.1766   1.6620   1.0752   19.061   3.0864   12.821   3.8703 6.239731 4.950221 
1 1 1    8   28   15 o  119.396   3.0052  143.023   7.1762  143.023   7.1762  ?   ?   119.396   3.0052  ?   ?       ?      ? 
1 1 1    8   28   16 o   61.186   1.2607   37.162   1.0726   34.489   1.9016   40.621   2.4607   58.692   1.6200   63.680   1.9321 -4.987751 2.521330 
1 1 1    8   28   17 f   66.862   1.2574   44.643   1.1749   43.278   2.1381   46.307   2.6081   65.741   1.6262   67.984   1.9182 -2.243248 2.514734 
1 1 1    8   28   18 f   68.802   1.2229   47.273   1.1848   44.553   2.2180   50.393   2.5436   66.689   1.6629   70.915   1.7934 -4.225983 2.445738 
1 1 1    8   28   19 o   40.821   1.5049   16.820   0.8609   19.344   1.7172   14.282   1.7265   43.922   1.9549   37.720   2.2885 6.201797 3.009828 
1 1 1    8   28   20 o   64.439   1.3674   41.737   1.2418   46.123   2.5006   37.411   2.4668   67.817   1.8436   61.060   2.0200 6.757328 2.734842 
1 1 1    8   28   21 o   54.884   1.4105   29.954   1.0843   26.622   1.9599   34.081   2.4269   51.508   1.9025   58.259   2.0828 -6.750874 2.820976 
1 1 1    8   28   22 o   41.899   1.5538   17.674   0.9165   20.125   1.8770   15.335   1.7910   44.752   2.0971   39.047   2.2934 5.704762 3.107642 
1 1 1    8   28   23 o   55.099   1.2822   31.075   0.9461   33.967   1.6466   27.169   2.2241   58.213   1.4143   51.985   2.1392 6.228241 2.564429 
1 1 1    8   28   24 o   46.411   1.5149   21.693   0.9930   20.275   1.9753   23.126   1.9968   44.877   2.2008   47.945   2.0824 -3.068054 3.029796 
1 1 1    8   28   25 o   37.466   1.7424   14.170   0.9230   14.570   1.8647   13.778   1.8278   37.991   2.4541   36.940   2.4740 1.050556 3.484783 
1 1 1    8   28   26 o   21.566   2.4672   4.9365   0.7117   3.7693   1.4776   6.0211   1.3732   18.778   4.0498   24.354   2.8192 -5.576176 4.934453 
1 1 1    8   28   27 o   28.798   2.2089   8.6561   0.8713   10.399   1.6650   6.7430   1.8278   32.000   2.6016   25.596   3.5705 6.403612 4.417790 
1 1 1    8   28   28 o   29.475   2.5365   9.1963   1.0183   10.875   1.9077   7.2745   2.1842   32.595   2.9264   26.355   4.1438 6.239737 5.072948 
1 1 1    8   28   29 o   87.920   1.5870   78.133   1.9434   75.181   3.4929   81.835   4.3807   86.177   2.0266   89.663   2.4429 -3.485603 3.174037 
1 1 1    8   28   30 o   19.861   2.6431   4.0770   0.7136   2.8416   1.2227   5.8091   1.7142   16.148   3.8373   23.574   3.6358 -7.425867 5.286217 
1 1 1    8   28   31 o   19.889   3.1456   4.4166   0.8645   4.9981   1.7603   3.8554   1.6988   21.265   4.2893   18.513   4.6022 2.752272 6.291133 
1 1 1    8   28   32 o   17.842   3.7834   3.6422   1.0068   3.1212   1.7480   4.3499   2.3747   16.540   4.9230   19.143   5.7463 -2.602314 7.566761 
1 1 1    8   28   33 o   48.702   1.5981   24.318   1.1005   24.597   2.1903   24.035   2.2118   48.997   2.2352   48.408   2.2846 0.5891190 3.196148 
1 1 1    8   28   34 o   11.965   3.6316   0.1324   1.0768   1.3885   1.5206  -2.9153   3.6895   12.126   4.5823   11.805   5.6354 0.3212299 7.263255 
1 1 1    8   28   35 o   42.841   1.8960   19.117   1.1336   17.391   2.0275   21.307   2.5713   40.815   2.4838   44.867   2.8654 -4.051765 3.792082 
1 1 1    8   28   36 o   18.258   3.7360   4.1847   1.0210   4.4145   1.8493   3.9014   2.2794   19.059   4.8407   17.458   5.6919 1.601070 7.471928 
1 1 1    8   28   37 o   16.224   3.7678   3.2263   0.9823   2.2671   1.6927   4.5527   2.3409   13.893   4.8909   18.556   5.7329 -4.662408 7.535675 
1 1 1    8   29    0 o   95.494   2.9812   91.357   4.0096  104.568   8.3497   79.153   7.7138  102.138   4.0874   88.850   4.3409 13.28806 5.962422 
1 1 1    8   29    1 o  166.603   2.5644  286.728   5.3498  310.665   8.5954  247.271   14.168  176.183   2.4394  157.023   4.5114 19.15959 5.128703 
1 1 1    8   29    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   29    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   29    4 o   85.864   1.9338   73.768   3.3208   73.768   3.3208  ?   ?    85.864   1.9338  ?   ?       ?      ? 
1 1 1    8   29    5 o  230.529   2.9118  544.673   8.9686  600.600   15.615  469.205   21.071  244.867   3.1885  216.191   4.8732 28.67676 5.823607 
1 1 1    8   29    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   29    7 o   29.963   1.2474   8.9559   0.5251   8.5893   0.9738   9.3850   1.1397   29.300   1.6618   30.625   1.8607 -1.325050 2.494790 
1 1 1    8   29    8 o  108.751   1.8333  118.343   3.9875  118.343   3.9875  ?   ?   108.751   1.8333  ?   ?       ?      ? 
1 1 1    8   29    9 o  150.142   1.7049  225.694   3.6188  226.336   7.1363  225.033   7.3421  150.361   2.3730  149.923   2.4486 0.4386597 3.409848 
1 1 1    8   29   10 o  146.374   2.4020  214.514   7.0318  214.514   7.0318  ?   ?   146.374   2.4020  ?   ?       ?      ? 
1 1 1    8   29   11 o  185.885   2.8136  346.183   10.460  346.183   10.460  ?   ?   185.885   2.8136  ?   ?       ?      ? 
1 1 1    8   29   12 o   87.502   1.2561   76.616   1.5540   75.580   3.0566   77.688   3.1611   86.901   1.7587   88.103   1.7940 -1.201706 2.512244 
1 1 1    8   29   13 o   20.039   2.6086   4.4697   0.7045   7.0994   1.3732   1.6988   1.4469   26.618   2.5794   13.460   4.5348 13.15836 5.217118 
1 1 1    8   29   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   29   15 o   93.004   1.4808   86.669   1.9430   86.612   3.7355   86.732   4.0489   92.979   2.0088   93.029   2.1762 -0.4933929E-01 2.961580 
1 1 1    8   29   16 o  109.577   1.4365  120.267   2.2156  119.233   4.1841  121.430   4.7094  109.090   1.9177  110.064   2.1394 -0.9745560 2.873070 
1 1 1    8   29   17 o   89.218   1.4173   79.573   1.7807   75.660   3.3393   84.044   3.8154   86.884   1.9217   91.552   2.0837 -4.668747 2.834580 
1 1 1    8   29   18 o   45.208   1.3687   20.510   0.8730   22.502   1.7725   18.576   1.7203   47.377   1.8707   43.039   1.9986 4.338547 2.737456 
1 1 1    8   29   19 o   17.364   2.4821   3.1692   0.6021   4.7094   1.2503   1.7388   1.1612   21.628   2.8905   13.099   4.0359 8.528475 4.964170 
1 1 1    8   29   20 o   73.887   1.4179   54.454   1.4501   52.024   2.5559   57.640   3.3515   72.024   1.7744   75.751   2.2122 -3.726982 2.835888 
1 1 1    8   29   21 o   40.881   1.5755   16.849   0.9053   17.685   1.7357   15.938   1.8924   41.959   2.0683   39.802   2.3772 2.156372 3.151015 
1 1 1    8   29   22 o   31.599   1.7630   9.4877   0.7477   6.4573   1.2042   14.451   1.9722   25.330   2.3771   37.867   2.6041 -12.53789 3.525912 
1 1 1    8   29   23 o   56.162   1.5241   32.042   1.1932   36.157   2.2979   27.596   2.4822   59.986   1.9153   52.338   2.3713 7.648235 3.048213 
1 1 1    8   29   24 o   61.741   1.3778   38.056   1.1952   44.043   2.6173   33.024   2.1995   66.172   1.9777   57.309   1.9190 8.862988 2.755694 
1 1 1    8   29   25 o   56.133   1.2785   31.840   1.0067   36.993   2.0367   26.803   1.9907   60.668   1.6786   51.599   1.9290 9.068981 2.557072 
1 1 1    8   29   26 o   71.415   1.4969   51.419   1.5098   54.095   3.1457   48.949   2.9030   73.189   2.1490   69.641   2.0843 3.547722 2.993752 
1 1 1    8   29   27 o   34.608   1.7745   12.176   0.8659   12.411   1.6712   11.922   1.7971   34.980   2.3887   34.235   2.6247 0.7451820 3.548944 
1 1 1    8   29   28 o   61.436   1.4957   38.182   1.2675   37.908   2.2426   38.538   2.9153   61.280   1.8298   61.592   2.3666 -0.3124809 2.991486 
1 1 1    8   29   29 o   31.457   2.3991   10.415   0.9752   10.949   1.6036   9.5877   2.4883   32.772   2.4466   30.142   4.1277 2.630098 4.798300 
1 1 1    8   29   30 o   19.763   3.5704   4.4675   1.0360   5.8030   1.9937   3.0228   2.1565   22.920   4.5099   16.606   5.5363 6.313835 7.140740 
1 1 1    8   29   31 o   48.557   1.6293   24.131   1.1117   24.324   2.0951   23.912   2.3685   48.836   2.1450   48.277   2.4531 0.5596313 3.258619 
1 1 1    8   29   32 f   15.573   3.5936   2.6449   0.8982   3.0259   1.3978   1.9599   2.5129   16.401   4.2335   14.745   5.8081 1.656897 7.187275 
1 1 1    8   29   33 o   32.714   2.5215   11.510   1.1347   11.932   2.0367   10.979   2.5620   33.698   3.0220   31.730   4.0373 1.968246 5.043051 
1 1 1    8   29   34 o   43.717   1.8605   19.899   1.1464   17.526   2.1903   22.505   2.4054   40.958   2.6739   46.477   2.5877 -5.518620 3.721002 
1 1 1    8   29   35 o   17.994   3.7594   3.5437   1.0776   1.0875   1.7633   7.4035   2.7709   11.819   4.7871   24.170   5.7979 -12.35144 7.518814 
1 1 1    8   29   36 o   9.8092   3.3820  -1.7002   1.0471  -2.1412   1.4899  -0.6574   3.5236   6.9962   3.3940   12.622   5.8509 -5.626001 6.764008 
1 1 1    8   29   37 o   10.065   3.4058  -1.7478   1.2224  -2.5528   1.9907  -0.4669   3.1672   8.0927   3.9251   12.037   5.5671 -3.944294 6.811686 
1 1 1    8   30    0 o  176.692   3.0963  313.348   7.7039  316.394   14.678  309.983   16.214  177.626   4.1317  175.757   4.6126 1.869308 6.192522 
1 1 1    8   30    1 o   10.609   2.7071   0.5791   0.4740   1.2964   0.5960  -2.2088   2.3163   11.155   2.6970   10.062   4.6947 1.093130 5.414292 
1 1 1    8   30    2 o   85.345   1.7665   69.962   1.6779   65.587   2.3654   80.637   5.7723   80.971   1.4607   89.719   3.2169 -8.747665 3.532964 
1 1 1    8   30    3 o   72.952   1.4586   57.054   1.1970   63.922   1.8063   43.564   3.5482   79.942   1.1298   65.961   2.6896 13.98125 2.917233 
1 1 1    8   30    4 o   85.896   1.7614   74.933   1.9090   77.878   3.0382   69.952   5.1364   88.225   1.7219   83.566   3.0732 4.658813 3.522726 
1 1 1    8   30    5 o   75.851   1.6061   60.316   1.3020   64.266   1.8708   51.275   4.2824   80.156   1.1670   71.547   2.9927 8.609268 3.212190 
1 1 1    8   30    6 o  113.775   1.3552  128.885   2.1701  147.520   4.6725  112.724   4.0520  121.415   1.9242  106.135   1.9089 15.28049 2.710409 
1 1 1    8   30    7 o  118.802   1.3922  141.125   2.3365  151.284   4.8169  131.555   4.5373  122.951   1.9589  114.654   1.9787 8.297638 2.784327 
1 1 1    8   30    8 o  205.073   2.8619  421.263   11.738  421.263   11.738  ?   ?   205.073   2.8619  ?   ?       ?      ? 
1 1 1    8   30    9 o   72.880   1.6102   53.146   2.3470   53.146   2.3470  ?   ?    72.880   1.6102  ?   ?       ?      ? 
1 1 1    8   30   10 o   40.741   1.1790   16.863   0.6539   18.383   1.1674   14.927   1.4868   42.865   1.3617   38.617   1.9251 4.247940 2.357998 
1 1 1    8   30   11 o   44.349   1.5828   19.682   1.4039   19.682   1.4039  ?   ?    44.349   1.5828  ?   ?       ?      ? 
1 1 1    8   30   12 f  140.291   1.7602  196.929   3.4880  209.624   7.2468  185.149   6.7246  144.642   2.5051  135.939   2.4734 8.702454 3.520390 
1 1 1    8   30   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   30   14 o   40.719   1.3417   16.522   0.7653   15.557   1.3947   17.695   1.6957   39.413   1.7693   42.025   2.0175 -2.612122 2.683452 
1 1 1    8   30   15 o   31.039   1.6415   9.6622   0.7202   9.7075   1.4162   9.6154   1.4653   31.115   2.2757   30.964   2.3662 0.1514263 3.283001 
1 1 1    8   30   16 o   29.654   1.6369   8.7265   0.6765   6.6970   1.2227   11.240   1.5145   25.834   2.3664   33.474   2.2622 -7.640108 3.273702 
1 1 1    8   30   17 o   65.499   1.3430   43.040   1.2371   43.503   2.3409   42.523   2.6235   65.882   1.7765   65.115   2.0145 0.7671661 2.685945 
1 1 1    8   30   18 o  115.363   1.5969  133.560   2.6023  135.908   5.3791  131.359   5.0411  116.334   2.3119  114.392   2.2035 1.941658 3.193767 
1 1 1    8   30   19 o   48.945   1.4165   24.120   0.9648   24.816   1.7664   23.283   2.1258   49.745   1.7755   48.146   2.2077 1.598190 2.833034 
1 1 1    8   30   20 f   55.846   1.2690   31.228   0.9984   35.657   2.0982   27.209   1.9046   59.619   1.7597   52.073   1.8288 7.545910 2.537922 
1 1 1    8   30   21 o   31.343   1.8546   9.7288   0.8083   8.1807   1.4162   11.787   1.8831   28.502   2.4844   34.185   2.7543 -5.683123 3.709259 
1 1 1    8   30   22 o   17.995   2.7120   3.3169   0.6849   4.7309   1.5329   2.1750   1.2380   21.581   3.5515   14.409   4.0997 7.172330 5.424087 
1 1 1    8   30   23 o   28.703   2.3318   8.3850   0.9276   6.0918   1.7418   10.998   1.9845   24.459   3.5607   32.948   3.0116 -8.489164 4.663504 
1 1 1    8   30   24 f   12.476   2.9837   1.1638   0.7283   2.5190   1.3302  -0.4762   1.6097   15.391   4.2038   9.5607   4.2354 5.830027 5.967413 
1 1 1    8   30   25 o   39.272   1.8723   15.695   1.0333   16.798   1.9999   14.515   2.1381   40.743   2.4542   37.801   2.8281 2.941940 3.744504 
1 1 1    8   30   26 o   16.533   3.9958   2.6365   1.1712   3.6127   1.9661   1.1981   2.8969   18.178   5.1646   14.887   6.0987 3.290359 7.991696 
1 1 1    8   30   27 o   38.779   1.9064   15.464   0.9924   9.0870   1.8125   23.181   2.1934   29.761   3.0450   47.797   2.2945 -18.03516 3.812741 
1 1 1    8   30   28 o   10.280   3.3639  -0.6132   0.8445  -0.5376   1.1674  -0.8110   3.0536   7.8010   3.5223   12.759   5.7321 -4.957503 6.727863 
1 1 1    8   30   29 o   47.567   1.8274   22.862   1.2154   18.871   2.1842   27.869   2.7402   42.963   2.5420   52.172   2.6262 -9.208763 3.654896 
1 1 1    8   30   30 o   29.323   2.5526   9.0371   1.0545   7.8889   2.0152   10.297   2.2118   27.341   3.6853   31.304   3.5328 -3.962563 5.105126 
1 1 1    8   30   31 o   24.445   3.4667   6.9472   1.1442   8.3374   2.0797   5.2470   2.5436   27.986   3.7157   20.904   5.8536 7.082323 6.933344 
1 1 1    8   30   32 f   19.612   3.2490   4.3956   0.8907   3.5973   1.7572   5.2163   1.8063   17.663   4.8349   21.560   4.3415 -3.897390 6.498033 
1 1 1    8   30   33 o   45.625   2.1083   21.817   1.3547   19.344   2.5375   24.650   2.9061   42.881   2.9587   48.368   3.0041 -5.487377 4.216522 
1 1 1    8   30   34 o   20.618   4.1778   5.5357   1.2998   6.1317   2.3378   4.7892   2.9276   22.298   5.3108   18.938   6.4506 3.359436 8.355520 
1 1 1    8   30   35 o   18.915   3.8373   4.4786   1.0801   5.3207   2.3194   3.7448   2.0214   20.496   5.5300   17.334   5.3216 3.162468 7.674682 
1 1 1    8   30   36 o   14.103   3.9299   2.1250   1.1599   2.7740   2.3992   1.5176   2.2456   15.170   5.7489   13.036   5.3598 2.133774 7.859856 
1 1 1    8   31    0 o   82.907   2.1556   68.096   2.4828   62.125   4.3745   75.934   5.7416   78.763   2.7770   87.052   3.2978 -8.288872 4.311297 
1 1 1    8   31    1 o  108.537   3.3016   0.0000   0.0000  ?   ?   118.045   7.1670  ?   ?   108.537   3.3016      ?      ? 
1 1 1    8   31    2 o   23.499   2.7844   5.1876   0.4503   4.9306   0.5437   6.4266   2.6204   22.202   1.2246   24.797   5.4325 -2.595268 5.568769 
1 1 1    8   31    3 o   48.232   1.7715   26.034   0.7907   28.963   1.0875   18.232   2.8969   53.812   1.0105   42.652   3.3959 11.15958 3.543085 
1 1 1    8   31    4 o   78.553   1.5528   67.263   1.4358   80.277   2.3009   45.665   3.8185   89.583   1.2842   67.524   2.8275 22.05975 3.105507 
1 1 1    8   31    5 o   49.802   1.6608   26.731   0.8506   29.288   1.2134   20.736   2.8447   54.112   1.1212   45.492   3.1265 8.619644 3.321504 
1 1 1    8   31    6 o  106.367   1.8231  120.439   2.3758  139.859   3.8676   89.512   6.1594  118.229   1.6357   94.506   3.2587 23.72324 3.646189 
1 1 1    8   31    7 o   50.304   1.1327   24.921   0.7942   31.199   1.8186   20.054   1.4100   55.840   1.6284   44.769   1.5748 11.07039 2.265344 
1 1 1    8   31    8 o  198.147   2.9023  393.434   11.502  393.434   11.502  ?   ?   198.147   2.9023  ?   ?       ?      ? 
1 1 1    8   31    9 o  129.467   2.1450  167.823   5.5542  167.823   5.5542  ?   ?   129.467   2.1450  ?   ?       ?      ? 
1 1 1    8   31   10 o  123.390   1.5432  152.156   2.6878  164.868   5.6310  140.547   5.1425  128.310   2.1943  118.471   2.1704 9.839645 3.086328 
1 1 1    8   31   11 o  124.341   1.6727  154.945   2.9399  160.472   5.8798  149.419   5.8798  126.563   2.3229  122.119   2.4074 4.444641 3.345347 
1 1 1    8   31   12 o   52.168   2.0257   27.261   2.1135   27.261   2.1135  ?   ?    52.168   2.0257  ?   ?       ?      ? 
1 1 1    8   31   13 o   57.258   1.2631   32.786   1.0214   35.162   2.1258   30.588   1.9661   59.252   1.7939   55.265   1.7788 3.987530 2.526282 
1 1 1    8   31   14 o   43.415   1.3276   18.964   0.8075   22.518   1.6527   15.569   1.5790   47.415   1.7428   39.416   2.0030 7.999157 2.655105 
1 1 1    8   31   15 o   86.758   1.3563   75.609   1.6167   76.665   2.8539   74.229   3.7294   87.486   1.6311   86.031   2.1675 1.455574 2.712625 
1 1 1    8   31   16 o   10.848   2.9966   0.3929   0.7262  -0.7772   1.4838   1.5145   1.4223   8.7942   3.9709   12.902   4.4890 -4.107943 5.993236 
1 1 1    8   31   17 o   45.047   1.4426   20.274   0.8988   19.679   1.5882   21.049   2.0705   44.305   1.7924   45.788   2.2610 -1.482346 2.885251 
1 1 1    8   31   18 o   49.149   1.4578   24.415   1.0011   26.560   1.9046   22.039   2.1105   51.458   1.8507   46.839   2.2529 4.619061 2.915549 
1 1 1    8   31   19 o   16.124   3.1439   2.6137   0.7900   1.1889   1.4838   4.2363   1.6896   12.233   4.5470   20.014   4.3429 -7.781303 6.287720 
1 1 1    8   31   20 o   69.380   1.3031   48.310   1.2762   47.994   2.4607   48.651   2.6511   69.153   1.7791   69.607   1.9044 -0.4538345 2.606129 
1 1 1    8   31   21 o   63.265   1.3139   40.262   1.1625   41.070   2.1565   39.319   2.5221   63.977   1.6854   62.552   2.0160 1.424400 2.627712 
1 1 1    8   31   22 o   53.044   1.4860   28.153   1.1082   25.734   2.0459   31.012   2.4177   50.584   2.0223   55.504   2.1779 -4.919933 2.972078 
1 1 1    8   31   23 o   34.421   1.8759   11.948   0.9079   14.051   1.9261   10.073   1.7172   37.288   2.5828   31.553   2.7212 5.734980 3.751729 
1 1 1    8   31   24 o   25.553   2.7638   7.7624   0.8073   10.426   1.3640   3.8984   1.9784   32.154   2.1210   18.952   5.1046 13.20121 5.527697 
1 1 1    8   31   25 o   19.619   3.6052   4.2564   1.0131   4.8783   1.8063   3.4621   2.3071   21.271   4.3956   17.968   5.7155 3.303436 7.210306 
1 1 1    8   31   26 o   61.979   1.4504   38.972   1.2317   39.767   2.1688   37.927   2.8508   62.813   1.7264   61.146   2.3312 1.667599 2.900831 
1 1 1    8   31   27 o   37.458   1.9752   14.149   1.0321   12.159   1.8309   16.721   2.3654   34.521   2.6519   40.394   2.9279 -5.873249 3.950367 
1 1 1    8   31   28 o   76.845   1.4446   59.742   1.5666   56.430   2.9829   63.406   3.2993   74.628   1.9985   79.061   2.0866 -4.432442 2.889260 
1 1 1    8   31   29 o   10.305   3.2181  -0.1066   0.8238   0.1229   1.2503  -0.5499   2.4146   9.1479   3.8937   11.462   5.1247 -2.314290 6.436134 
1 1 1    8   31   30 o   30.418   2.7936   10.335   1.0878   12.755   2.0029   7.4588   2.3808   35.097   2.8534   25.738   4.8036 9.358692 5.587172 
1 1 1    8   31   31 o   30.138   2.6962   9.7499   1.1049   10.002   1.9323   9.4126   2.5805   30.916   3.1251   29.360   4.3946 1.556234 5.392442 
1 1 1    8   31   32 o   21.473   3.4844   5.6446   1.0954   7.6708   1.9169   2.9430   2.5559   26.756   3.5823   16.190   5.9777 10.56528 6.968893 
1 1 1    8   31   33 o   9.6072   3.1100  -1.0489   0.9761  -2.4883   2.2886   0.0215   1.7019   9.1240   4.3754   10.090   4.4209 -0.9662924 6.220037 
1 1 1    8   31   34 o   38.760   2.5151   16.442   1.3456   17.384   2.4576   15.302   2.9737   40.418   3.0403   37.103   4.0074 3.314632 5.030125 
1 1 1    8   31   35 f   35.503   2.6420   13.912   1.3177   12.660   2.4238   15.403   2.8877   33.914   3.5735   37.093   3.8925 -3.179295 5.284055 
1 1 1    8   31   36 o   39.584   2.1145   16.952   1.1754   18.202   2.2794   15.621   2.4269   41.310   2.7590   37.858   3.2052 3.451302 4.229096 
1 1 1    8   32    0 o   32.687   2.7647   10.730   1.2744   11.059   2.4730   10.380   2.6296   33.209   3.7233   32.164   4.0878 1.044674 5.529308 
1 1 1    8   32    1 o  110.193   2.2249  121.040   3.4501  134.136   7.4742  109.812   6.4082  115.694   3.2301  104.691   3.0605 11.00291 4.449778 
1 1 1    8   32    2 o  106.377   1.6532  119.285   2.2726  143.984   3.9721   86.256   5.3115  119.960   1.6556   92.795   2.8619 27.16430 3.306311 
1 1 1    8   32    3 o  112.575   1.7711  136.033   2.4284  160.905   3.9721   96.906   6.2484  126.815   1.5661   98.335   3.1771 28.48004 3.542134 
1 1 1    8   32    4 o  140.390   2.1223  207.696   3.5400  230.176   5.5081  167.264   9.9072  151.660   1.8159  129.119   3.8364 22.54033 4.244518 
1 1 1    8   32    5 o   62.077   1.7021   39.783   1.0938   41.325   1.5329   35.942   3.8185   64.273   1.1925   59.880   3.1884 4.392952 3.404138 
1 1 1    8   32    6 o  117.092   1.9224  143.875   2.9217  170.736   5.0842  107.584   6.8690  130.604   1.9464  103.580   3.3158 27.02354 3.844853 
1 1 1    8   32    7 o  122.137   2.0347  156.004   2.9728  170.477   4.6203  129.887   8.3374  130.512   1.7701  113.763   3.6644 16.74930 4.069498 
1 1 1    8   32    8 o   60.362   1.1799   36.525   1.0028   37.684   1.9261   35.267   2.0920   61.366   1.5694   59.359   1.7622 2.006615 2.359726 
1 1 1    8   32    9 o   73.093   1.3783   53.429   1.4221   58.635   2.9491   48.581   2.7464   76.529   1.9268   69.657   1.9714 6.871750 2.756597 
1 1 1    8   32   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   32   11 o   72.110   1.1811   52.069   1.1948   52.153   2.2272   51.972   2.5774   72.179   1.5428   72.041   1.7889 0.1385574 2.362266 
1 1 1    8   32   12 o  162.729   2.5504  265.660   8.3005  265.660   8.3005  ?   ?   162.729   2.5504  ?   ?       ?      ? 
1 1 1    8   32   13 o   63.484   1.2449   40.555   1.1026   42.470   2.0490   38.323   2.3869   65.126   1.5731   61.843   1.9298 3.282314 2.489777 
1 1 1    8   32   14 o   56.717   1.2693   32.187   1.0164   30.791   1.9476   33.712   2.1258   55.434   1.7567   58.000   1.8326 -2.565208 2.538606 
1 1 1    8   32   15 o   77.737   1.3791   60.592   1.5156   60.392   2.9829   60.798   3.0812   77.610   1.9217   77.864   1.9786 -0.2539597 2.758234 
1 1 1    8   32   16 o   37.291   1.4749   14.077   0.7671   15.627   1.4653   12.374   1.6097   39.478   1.8559   35.104   2.2928 4.373707 2.949795 
1 1 1    8   32   17 o   80.565   1.3814   65.087   1.5726   69.326   3.2287   61.062   3.0659   83.123   1.9421   78.008   1.9651 5.114388 2.762852 
1 1 1    8   32   18 o   32.568   1.6426   10.688   0.7536   10.061   1.5483   11.283   1.4684   31.625   2.4479   33.511   2.1909 -1.886265 3.285184 
1 1 1    8   32   19 o   31.129   1.5901   9.6553   0.6929   10.927   1.5544   8.6323   1.2503   32.953   2.3586   29.306   2.1332 3.647243 3.180159 
1 1 1    8   32   20 o   31.156   1.9062   9.7738   0.8380   8.8136   1.6097   10.816   1.7480   29.560   2.7228   32.752   2.6685 -3.192583 3.812430 
1 1 1    8   32   21 o   22.849   2.6051   5.3884   0.8227   4.8599   1.6005   5.9474   1.6927   21.513   3.8600   24.185   3.4995 -2.672066 5.210158 
1 1 1    8   32   22 o   45.330   1.6346   20.674   1.0414   24.429   2.2026   17.308   1.9753   49.238   2.2367   41.423   2.3843 7.814461 3.269222 
1 1 1    8   32   23 o   15.006   3.3863   2.2787   0.7820   2.1412   1.3025   2.4852   1.9569   14.287   4.2492   15.726   5.2738 -1.438929 6.772592 
1 1 1    8   32   24 o   25.319   2.2586   6.5095   0.8037   5.5572   1.4899   7.6247   1.7449   23.321   3.1944   27.317   3.1938 -3.995827 4.517138 
1 1 1    8   32   25 o   68.894   1.5637   48.018   1.5185   47.662   2.8938   48.412   3.1949   68.663   2.1073   69.125   2.3109 -0.4620667 3.127453 
1 1 1    8   32   26 o   21.269   2.8900   4.7721   0.7919   4.6019   1.2872   5.0442   2.0582   21.178   3.0389   21.360   4.9167 -0.1816826 5.780057 
1 1 1    8   32   27 o   42.455   1.6718   18.415   0.9879   19.117   1.8186   17.581   2.1627   43.423   2.0941   41.486   2.6065 1.936607 3.343516 
1 1 1    8   32   28 o   24.167   2.8614   6.2725   0.9465   7.5356   1.9630   5.0964   1.8278   26.821   3.6595   21.514   4.3999 5.306618 5.722862 
1 1 1    8   32   29 o   11.201   3.2585   0.0927   0.8329  -1.2503   1.3670   2.1873   2.1320   7.5830   3.5560   14.820   5.4614 -7.237034 6.517044 
1 1 1    8   32   30 o   38.385   1.8018   14.556   0.9231   12.012   1.4807   18.770   2.4515   34.279   2.1598   42.491   2.8847 -8.211636 3.603623 
1 1 1    8   32   31 o   19.966   3.6262   4.7438   1.0573   5.8122   1.9261   3.4437   2.3439   22.743   4.3913   17.189   5.7718 5.553640 7.252426 
1 1 1    8   32   32 o   16.316   3.8437   2.8593   1.1110   0.9585   2.0152   5.1947   2.4760   12.201   5.0537   20.432   5.7929 -8.230307 7.687480 
1 1 1    8   32   33 o   23.685   3.8165   6.9506   1.2432   7.1670   2.3040   6.6970   2.7003   24.537   4.8680   22.832   5.8792 1.704199 7.633008 
1 1 1    8   32   34 o   34.875   2.4443   13.252   1.1988   11.803   2.4023   14.696   2.3931   32.795   3.6626   36.955   3.2378 -4.160313 4.888548 
1 1 1    8   32   35 o   33.459   2.9723   12.773   1.4012   11.237   2.7034   14.426   2.9092   31.251   4.3253   35.668   4.0781 -4.417536 5.944658 
1 1 1    8   33    0 o   61.551   2.0452   37.895   1.7721   39.140   3.7878   36.799   3.3300   62.494   3.0305   60.608   2.7472 1.885742 4.090384 
1 1 1    8   33    1 o  115.101   2.8251  131.602   4.4807  143.634   10.586  122.772   7.7691  119.564   4.4270  110.637   3.5111 8.926308 5.650271 
1 1 1    8   33    2 o  136.529   2.0953  195.694   3.3721  214.342   5.1917  161.132   9.6215  146.347   1.7738  126.711   3.7966 19.63588 4.190527 
1 1 1    8   33    3 o  132.354   2.1043  184.941   3.4810  213.021   5.7416  141.702   8.8412  145.880   1.9679  118.828   3.7202 27.05230 4.208608 
1 1 1    8   33    4 o  205.495   2.7298  439.104   7.5235  590.994   14.911  284.430   15.185  242.798   3.0708  168.193   4.5141 74.60490 5.459576 
1 1 1    8   33    5 f   89.197   1.9253   85.779   1.8796   95.776   2.7894   65.126   5.7631   97.837   1.4255   80.557   3.5770 17.28064 3.850619 
1 1 1    8   33    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   33    7 o   51.818   2.5721   30.290   1.2857   34.308   1.8125   20.484   4.4237   58.551   1.5478   45.086   4.9058 13.46463 5.144191 
1 1 1    8   33    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   33    9 o  120.963   1.7858  146.589   3.0160  145.355   5.5081  148.083   6.6662  120.430   2.2868  121.496   2.7434 -1.065956 3.571539 
1 1 1    8   33   10 o   35.207   1.4321   12.401   0.7116   11.256   1.3701   13.640   1.4807   33.516   2.0439   36.897   2.0066 -3.380234 2.864254 
1 1 1    8   33   11 o   12.281   2.6936   0.9325   0.6709  -1.2257   1.4162   2.8754   1.2749   8.0004   3.7088   16.563   3.9073 -8.562238 5.387167 
1 1 1    8   33   12 o   43.773   1.3364   19.268   0.8223   20.530   1.5882   17.913   1.7050   45.271   1.7541   42.275   2.0165 2.995968 2.672719 
1 1 1    8   33   13 o   56.622   1.1867   32.241   0.9438   34.231   1.8125   30.078   1.9692   58.460   1.5502   54.784   1.7972 3.676392 2.373389 
1 1 1    8   33   14 o   25.312   1.8779   6.5292   0.6532   7.1977   1.1950   5.7231   1.4408   26.780   2.2311   23.845   3.0212 2.935833 3.755711 
1 1 1    8   33   15 o   37.459   1.5185   13.953   0.7956   12.574   1.4316   15.679   1.7910   35.401   2.0219   39.516   2.2661 -4.114613 3.037006 
1 1 1    8   33   16 o   25.709   2.0007   6.8228   0.6804   7.5418   1.1704   5.8245   1.6251   27.406   2.1353   24.011   3.3840 3.395124 4.001393 
1 1 1    8   33   17 o   17.461   2.9586   3.2050   0.7015   3.1795   1.1981   3.2410   1.6927   17.411   3.5634   17.512   4.7239 -0.1001415 5.917239 
1 1 1    8   33   18 o   61.180   1.1881   37.456   1.0241   42.722   2.1596   32.708   1.9476   65.262   1.6546   57.097   1.7056 8.164684 2.376242 
1 1 1    8   33   19 o   73.999   1.4311   55.078   1.4892   63.842   3.0751   46.848   2.8877   79.730   1.9284   68.269   2.1149 11.46086 2.862133 
1 1 1    8   33   20 f   17.380   2.9190   3.1712   0.6922   2.9061   1.2042   3.5297   1.6282   16.573   3.7241   18.187   4.4960 -1.613564 5.838071 
1 1 1    8   33   21 o   11.416   3.0790   0.8251   0.7086   1.6312   1.5329   0.1321   1.3179   13.273   4.6562   9.5594   4.0299 3.713881 6.157924 
1 1 1    8   33   22 o   11.445   3.3686  -0.2567   0.9686  -1.8954   1.7879   1.6804   2.1135   8.5348   4.0171   14.355   5.4086 -5.820515 6.737240 
1 1 1    8   33   23 o   10.604   3.3029  -0.7874   0.9443   0.6666   1.3609  -4.0827   3.0843   10.685   4.2536   10.522   5.0540 0.1630411 6.605783 
1 1 1    8   33   24 o   18.962   3.5456   3.8155   1.1266   5.9075   1.8524   0.5683   2.8754   23.885   3.8777   14.039   5.9370 9.846729 7.091193 
1 1 1    8   33   25 o   13.608   3.6498   1.5203   0.9767   1.9292   1.8739   1.0752   2.0398   14.259   5.1332   12.958   5.1899 1.300380 7.299678 
1 1 1    8   33   26 o   40.485   1.7118   16.388   0.9374   15.019   1.5636   18.438   2.3409   38.515   2.0299   42.454   2.7569 -3.939339 3.423613 
1 1 1    8   33   27 o   13.910   3.8102   1.5687   1.0579   1.1366   1.9261   2.0951   2.3470   12.730   5.0626   15.091   5.6957 -2.360628 7.620434 
1 1 1    8   33   28 o   30.899   2.8566   10.629   1.1320   13.164   2.0920   7.6401   2.4668   35.685   2.9312   26.113   4.9040 9.572681 5.713294 
1 1 1    8   33   29 o   28.902   2.4429   8.7592   0.9907   8.2575   1.8217   9.3573   2.1719   28.085   3.2432   29.718   3.6542 -1.632971 4.885825 
1 1 1    8   33   30 o   31.557   2.0351   10.424   0.8947   11.336   1.6896   9.3972   1.9016   33.164   2.5474   29.950   3.1746 3.213903 4.070277 
1 1 1    8   33   31 o   20.158   3.8211   4.8464   1.0871   4.4175   1.8801   5.4344   2.5774   19.403   4.8525   20.914   5.9040 -1.511248 7.642293 
1 1 1    8   33   32 o   21.983   3.6932   5.8382   1.1324   5.5849   2.2241   6.1010   2.3071   21.483   5.2204   22.483   5.2255 -0.9999237 7.386315 
1 1 1    8   33   33 o   31.981   2.8616   11.414   1.2755   11.870   2.3747   10.884   2.7556   33.015   3.5964   30.947   4.4521 2.067581 5.723196 
1 1 1    8   33   34 o   12.363   3.9797  -0.2070   1.4796   0.7680   2.3040  -1.9569   4.1349   12.112   5.2238   12.613   6.0053 -0.5014019 7.959362 
1 1 1    8   33   35 o   10.560   3.3204  -0.3310   1.0519  -1.9169   2.1934   1.1305   2.0214   9.0803   4.3373   12.040   5.0286 -2.959235 6.640739 
1 1 1    8   34    0 o   44.462   2.3458   19.884   1.4674   22.518   2.9706   17.314   2.9000   47.386   3.1345   41.538   3.4908 5.848820 4.691522 
1 1 1    8   34    1 o  109.165   2.7652  119.620   4.2469  139.066   8.8750  101.775   8.1439  117.685   3.7707  100.646   4.0458 17.03886 5.530496 
1 1 1    8   34    2 o   55.772   3.2608   0.0000   0.0000  ?   ?    31.202   3.6372  ?   ?    55.772   3.2608      ?      ? 
1 1 1    8   34    3 o  119.464   2.3033  157.081   3.2761  194.206   5.4006   99.831   8.3282  139.278   1.9388   99.651   4.1787 39.62720 4.606546 
1 1 1    8   34    4 f  198.084   2.8473  416.232   6.6975  465.011   10.460  329.404   18.619  215.438   2.4276  180.730   5.1512 34.70857 5.694557 
1 1 1    8   34    5 o   32.765   3.2085   10.809   0.9559   10.638   1.2687   11.330   3.8769   32.595   1.9462   32.934   6.1148 -0.3391151 6.417035 
1 1 1    8   34    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   34    7 o   91.605   1.3347   83.979   2.4453   83.979   2.4453  ?   ?    91.605   1.3347  ?   ?       ?      ? 
1 1 1    8   34    8 o   23.767   2.9861   7.2669   0.6907   9.1023   0.9830   2.9307   2.3224   30.151   1.6302   17.384   5.7453 12.76754 5.972103 
1 1 1    8   34    9 o   58.746   1.2286   34.416   1.0163   39.285   2.1750   30.146   1.9077   62.630   1.7364   54.863   1.7386 7.766781 2.457186 
1 1 1    8   34   10 o   59.859   1.1377   36.007   0.9569   38.176   1.8401   33.657   1.9937   61.749   1.4900   57.968   1.7197 3.781345 2.275391 
1 1 1    8   34   11 o   58.589   1.2024   34.275   0.9927   32.038   1.8647   36.821   2.1228   56.554   1.6486   60.623   1.7508 -4.068336 2.404812 
1 1 1    8   34   12 o   37.032   1.3844   13.945   0.7096   17.225   1.4193   10.666   1.4193   41.460   1.7116   32.605   2.1765 8.855366 2.768859 
1 1 1    8   34   13 o   23.631   2.0590   5.5648   0.6759   4.1073   1.2227   7.3667   1.5114   20.198   3.0266   27.064   2.7923 -6.865602 4.117965 
1 1 1    8   34   14 o   41.455   1.3309   17.205   0.7709   16.902   1.4070   17.572   1.7050   41.062   1.7132   41.847   2.0371 -0.7846107 2.661771 
1 1 1    8   34   15 o   27.447   1.9628   7.6747   0.7426   8.3712   1.3609   6.8383   1.6343   28.860   2.3577   26.034   3.1388 2.826345 3.925668 
1 1 1    8   34   16 o   30.611   1.7453   9.3679   0.7242   9.0778   1.2288   9.7843   1.7633   30.066   2.0435   31.155   2.8299 -1.088474 3.490620 
1 1 1    8   34   17 o   66.941   1.3068   45.019   1.2351   46.215   2.4146   43.767   2.5283   67.861   1.7791   66.020   1.9148 1.840599 2.613697 
1 1 1    8   34   18 f   65.578   1.4274   43.463   1.3126   48.304   2.5651   38.391   2.6880   69.364   1.8490   61.791   2.1751 7.572723 2.854784 
1 1 1    8   34   19 o   36.155   1.9912   12.962   1.0009   10.331   1.7572   16.444   2.3255   31.981   2.7472   40.328   2.8832 -8.347050 3.982496 
1 1 1    8   34   20 o   19.325   2.8183   3.9338   0.7383   3.6710   1.3486   4.2516   1.6312   18.652   3.7471   19.998   4.2108 -1.346025 5.636614 
1 1 1    8   34   21 o   34.660   1.8781   12.212   0.9130   14.211   1.8493   10.264   1.8033   37.502   2.4657   31.818   2.8337 5.684206 3.756265 
1 1 1    8   34   22 o   49.125   1.7034   24.648   1.1547   26.551   2.1105   22.349   2.5498   51.315   2.0564   46.935   2.7163 4.379826 3.406871 
1 1 1    8   34   23 o   13.428   2.9790   1.7128   0.6523   0.7496   1.1459   2.9860   1.5145   10.244   3.9474   16.611   4.4627 -6.366923 5.957991 
1 1 1    8   34   24 o   30.794   2.5031   9.7843   1.0785   7.7568   2.0275   12.088   2.3040   27.344   3.7074   34.245   3.3640 -6.900612 5.006162 
1 1 1    8   34   25 o   63.895   1.4848   41.345   1.3415   40.845   2.6542   41.856   2.7126   63.508   2.0897   64.281   2.1099 -0.7730751 2.969582 
1 1 1    8   34   26 o   40.488   1.7930   16.794   1.0143   17.406   1.8893   16.085   2.1903   41.366   2.2836   39.610   2.7649 1.756435 3.586027 
1 1 1    8   34   27 o   26.789   3.1098   7.9674   1.0958   9.1822   1.9937   6.4850   2.4330   29.687   3.3579   23.891   5.2352 5.796112 6.219543 
1 1 1    8   34   28 o   20.615   3.8087   4.9415   1.1153   4.9428   2.0275   4.9398   2.4791   20.798   4.9409   20.432   5.7976 0.3660603 7.617365 
1 1 1    8   34   29 o   28.623   2.2680   8.6919   0.9014   10.267   1.7725   7.0625   1.8340   31.445   2.8185   25.801   3.5540 5.643663 4.535962 
1 1 1    8   34   30 o   13.131   3.4146   0.7596   1.0241   2.8078   1.5114  -3.5451   3.1764   15.686   4.5515   10.575   5.0913 5.111615 6.829219 
1 1 1    8   34   31 o   12.687   3.7428  -0.5628   1.3441   2.3654   2.0091  -6.4819   4.0612   14.667   5.3117   10.707   5.2745 3.960411 7.485613 
1 1 1    8   34   32 o   32.533   2.7194   11.980   1.1913   8.7552   2.4883   14.942   2.2856   27.645   4.5006   37.421   3.0539 -9.776297 5.438853 
1 1 1    8   34   33 o   15.128   4.1336   2.5089   1.2497   1.4531   2.2364   3.8461   2.8324   13.046   5.3539   17.211   6.2995 -4.164474 8.267258 
1 1 1    8   34   34 o   16.850   4.3181   3.7355   1.3260   3.4191   2.5559   4.0765   2.7556   16.303   5.9825   17.398   6.2286 -1.095320 8.636274 
1 1 1    8   35    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   35    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   35    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   35    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   35    4 o  129.364   2.4920  171.197   4.4425  200.181   8.4480  139.051   9.3696  141.212   2.9913  117.516   3.9865 23.69582 4.983973 
1 1 1    8   35    5 o   8.8635   2.9604  -1.2953   0.7557  -1.1520   1.0936  -1.6159   2.4453   6.7705   3.1760   10.956   4.9970 -4.185904 5.920868 
1 1 1    8   35    6 o   36.831   2.0441   14.596   0.7129   15.646   0.9738   11.729   2.6604   39.540   1.2314   34.121   3.8984 5.418591 4.088229 
1 1 1    8   35    7 o  120.795   2.0310  155.224   3.0052  178.643   4.8722  117.525   7.8428  133.544   1.8242  108.046   3.6294 25.49799 4.062041 
1 1 1    8   35    8 o  123.020   2.1236  159.815   3.0540  175.672   4.6848  130.117   8.7736  132.429   1.7688  113.610   3.8613 18.81885 4.247139 
1 1 1    8   35    9 o  106.485   1.9768  118.998   2.4603  129.227   3.7540   99.545   7.1393  113.585   1.6525   99.387   3.5917 14.19785 3.953610 
1 1 1    8   35   10 o   35.092   1.4070   12.537   0.6833   15.139   1.3425   9.8396   1.3916   38.869   1.7269   31.316   2.2219 7.553621 2.814096 
1 1 1    8   35   11 o   33.803   1.3975   11.463   0.6597   11.508   1.2104   11.409   1.4500   33.884   1.7860   33.722   2.1499 0.1623611 2.795010 
1 1 1    8   35   12 o   31.831   1.5286   10.122   0.6661   9.8580   1.1520   10.485   1.5790   31.357   1.8369   32.306   2.4438 -0.9490643 3.057232 
1 1 1    8   35   13 o   89.577   1.3335   80.926   1.6757   92.105   3.3362   69.645   3.3669   95.847   1.7404   83.308   2.0208 12.53878 2.666909 
1 1 1    8   35   14 o   25.284   2.1197   6.5636   0.7358   7.5418   1.3732   5.4344   1.5852   27.382   2.5074   23.186   3.4183 4.196154 4.239319 
1 1 1    8   35   15 o   69.466   1.3642   48.296   1.3364   44.870   2.5252   52.147   2.8385   66.862   1.8883   72.069   1.9693 -5.207123 2.728370 
1 1 1    8   35   16 o   67.439   1.2995   45.679   1.2344   46.132   2.3562   45.180   2.5928   67.805   1.7375   67.074   1.9328 0.7306747 2.598945 
1 1 1    8   35   17 o   30.631   2.0797   9.5158   0.8835   9.8365   1.6067   9.1238   1.9630   31.243   2.5712   30.020   3.2695 1.223764 4.159448 
1 1 1    8   35   18 o   12.634   3.2766   1.1604   0.8127   2.0183   1.4316   0.0338   1.8801   14.121   4.5033   11.148   4.7607 2.973270 6.553146 
1 1 1    8   35   19 o   20.813   3.0178   4.4832   0.8733   3.0843   1.5852   6.1993   1.9446   17.008   4.5640   24.617   3.9496 -7.609869 6.035683 
1 1 1    8   35   20 o   63.169   1.4047   40.462   1.2340   43.331   2.2948   37.125   2.6696   65.656   1.7476   60.682   2.1996 4.974079 2.809332 
1 1 1    8   35   21 o   66.680   1.4317   44.800   1.3497   43.632   2.6511   46.012   2.7494   65.797   2.0146   67.563   2.0347 -1.766006 2.863380 
1 1 1    8   35   22 o   19.101   3.2428   3.9978   0.8674   3.3485   1.8770   4.5558   1.6128   17.561   5.0647   20.641   4.0513 -3.079956 6.485693 
1 1 1    8   35   23 o   29.028   2.3458   8.3199   0.9060   4.7278   1.5022   13.778   2.2825   21.401   3.5097   36.656   3.1134 -15.25501 4.691666 
1 1 1    8   35   24 o   46.702   1.7694   22.310   1.1586   24.084   2.2272   20.386   2.4146   48.715   2.2859   44.689   2.7015 4.026031 3.538884 
1 1 1    8   35   25 o   21.098   3.3004   4.6858   1.0797   1.2687   1.9354   8.9979   2.4422   13.008   5.1057   29.188   4.1836 -16.17948 6.600821 
1 1 1    8   35   26 o   14.053   3.6769   1.7988   0.9503   2.0859   1.5483   1.3425   2.4607   14.095   4.6910   14.012   5.6634 0.8388233E-01 7.353893 
1 1 1    8   35   27 o   25.093   3.0595   6.8592   1.0418   6.7645   1.8831   6.9765   2.3316   25.290   3.7230   24.896   4.8560 0.3940620 6.118941 
1 1 1    8   35   28 f   26.751   2.9625   7.6939   1.1072   7.1424   1.9968   8.3804   2.4852   25.835   3.8646   27.668   4.4912 -1.833536 5.924987 
1 1 1    8   35   29 o   26.130   3.1170   7.5345   1.1270   8.2084   2.3531   6.9151   2.1627   27.456   4.2854   24.805   4.5274 2.650921 6.233949 
1 1 1    8   35   30 o   15.722   3.1776   2.8178   0.8294   4.1472   1.4746   1.1090   1.8954   19.209   3.9730   12.236   4.9603 6.972733 6.355256 
1 1 1    8   35   31 o   22.014   3.3780   5.6855   1.0088   5.3115   1.8155   6.1532   2.2702   21.446   4.3844   22.583   5.1402 -1.137474 6.756093 
1 1 1    8   35   32 o   20.393   3.8673   5.1880   1.1703   6.7799   2.4084   3.6833   2.2764   23.597   5.2412   17.190   5.6880 6.406538 7.734558 
1 1 1    8   35   33 o   13.550   3.8566   1.3543   1.2470   3.2102   2.3716  -0.7035   2.6296   15.979   5.7726   11.121   5.1159 4.857801 7.713299 
1 1 1    8   35   34 o   11.222   3.7493  -1.4100   1.5048  -0.5007   2.3992  -2.9399   4.0366   10.727   4.9144   11.718   5.6637 -0.9913540 7.498560 
1 1 1    8   36    0 o   31.224   3.0482   10.313   1.2438   13.210   2.3931   7.1793   2.5897   36.251   3.3007   26.196   5.1257 10.05498 6.096480 
1 1 1    8   36    1 o   21.658   3.7741   4.9299   1.1353   4.9244   2.0367   4.9367   2.5651   21.648   4.8285   21.668   5.8018 -0.2067566E-01 7.548225 
1 1 1    8   36    2 o   12.765   2.6067   1.5559   0.3750   1.7603   0.4731   0.7741   1.8094   13.257   1.7843   12.273   4.8986 0.9844904 5.213457 
1 1 1    8   36    3 o   59.659   1.6561   38.567   1.0361   42.716   1.4991   29.282   3.3546   65.336   1.1472   53.983   3.1071 11.35330 3.312159 
1 1 1    8   36    4 f   56.387   1.6353   33.700   1.0133   36.643   1.4899   27.445   3.1672   60.510   1.2311   52.265   3.0300 8.244911 3.270554 
1 1 1    8   36    5 o   33.026   1.9928   11.371   0.6315   11.818   0.8571   10.119   2.3992   34.363   1.2471   31.689   3.7855 2.673523 3.985665 
1 1 1    8   36    6 f  105.518   1.8102  114.054   2.3286  119.387   3.6096  104.359   6.5618  109.180   1.6531  101.857   3.2211 7.322899 3.620489 
1 1 1    8   36    7 o  101.561   1.7792  106.170   2.1118  111.234   3.1764   96.126   6.3007  105.393   1.5070   97.728   3.2236 7.664627 3.558403 
1 1 1    8   36    8 o   48.554   1.8991   24.936   0.9874   26.779   1.4254   20.782   3.2133   51.714   1.3782   45.393   3.5394 6.321102 3.798246 
1 1 1    8   36    9 f   39.819   2.0774   16.912   0.8587   18.220   1.2227   13.827   2.8846   42.654   1.4332   36.984   3.8998 5.669548 4.154830 
1 1 1    8   36   10 o   24.147   3.3049   6.3215   0.7436   6.6263   0.9923   5.4098   2.9676   25.706   1.9300   22.588   6.3218 3.117947 6.609880 
1 1 1    8   36   11 o   92.456   1.3178   85.916   1.7141   89.334   3.2870   82.191   3.5819   94.399   1.7410   90.513   1.9787 3.885178 2.635605 
1 1 1    8   36   12 o   68.019   1.2757   46.336   1.2247   50.903   2.5467   42.105   2.3593   71.245   1.7873   64.793   1.8207 6.452415 2.551299 
1 1 1    8   36   13 o   19.617   2.4951   3.9989   0.6585   4.2394   1.1858   3.6987   1.4807   20.507   2.8911   18.727   4.0674 1.780928 4.990235 
1 1 1    8   36   14 o   42.811   1.4171   18.333   0.8491   17.556   1.5483   19.277   1.8801   41.824   1.8509   43.798   2.1463 -1.973801 2.834180 
1 1 1    8   36   15 o   51.268   1.4264   26.262   1.0289   23.756   1.9077   29.196   2.2333   48.633   1.9613   53.902   2.0717 -5.268490 2.852830 
1 1 1    8   36   16 o   14.559   3.1084   2.1880   0.6930   2.2180   1.4254   2.1596   1.3486   14.668   4.4619   14.450   4.3290 0.2181931 6.216781 
1 1 1    8   36   17 o   45.589   1.3473   20.884   0.8684   20.702   1.7111   21.071   1.7633   45.391   1.8849   45.788   1.9255 -0.3975639 2.694509 
1 1 1    8   36   18 o   38.898   1.8272   15.328   0.9898   15.793   1.8186   14.773   2.1719   39.587   2.2970   38.209   2.8422 1.377899 3.654325 
1 1 1    8   36   19 o   44.931   1.5597   20.218   0.9840   22.481   2.1658   18.334   1.8033   47.205   2.2940   42.657   2.1137 4.547462 3.119308 
1 1 1    8   36   20 o   45.386   1.6704   20.288   1.0403   17.105   1.7572   24.908   2.5498   41.178   2.1336   49.594   2.5706 -8.415527 3.340733 
1 1 1    8   36   21 o   44.377   1.8555   20.051   1.1504   20.635   2.1350   19.369   2.4945   45.143   2.3648   43.612   2.8599 1.531273 3.710920 
1 1 1    8   36   22 o   15.318   4.0326   1.8565   1.2061   2.9000   1.9231   0.1014   3.2348   16.468   5.2162   14.169   6.1513 2.298563 8.065159 
1 1 1    8   36   23 o   29.491   2.8396   9.8371   1.0322   13.855   1.9722   5.4251   2.1658   36.852   2.6759   22.130   5.0093 14.72203 5.679220 
1 1 1    8   36   24 o   13.215   3.4765   1.3956   0.8969   2.4699   1.9077   0.4424   1.6927   15.381   5.2071   11.050   4.6076 4.330695 6.952986 
1 1 1    8   36   25 o   14.781   3.9148   1.9505   1.1202   1.1520   2.1381   2.8293   2.3531   13.156   5.2951   16.405   5.7675 -3.248779 7.829549 
1 1 1    8   36   26 o   11.113   3.3500   0.2865   0.9246   0.1352   1.9907   0.4178   1.7265   11.233   4.8503   10.993   4.6223 0.2400198 6.700047 
1 1 1    8   36   27 o   12.133   3.6177   0.4329   1.0330  -0.5407   1.7572   1.8217   2.5068   9.6674   4.3456   14.599   5.7850 -4.931276 7.235380 
1 1 1    8   36   28 o   13.242   4.0896   0.4966   1.3115   0.6758   1.9968   0.1536   3.8216   11.919   4.9895   14.564   6.4810 -2.644345 8.179107 
1 1 1    8   36   29 o   14.964   3.7521   2.4124   1.0156   3.2901   2.0736   1.5698   1.9907   16.702   5.4288   13.227   5.1808 3.475307 7.504177 
1 1 1    8   36   30 o   10.352   3.4791  -1.1398   1.0367  -1.3332   1.4776  -0.6851   3.4744   7.7712   3.6560   12.933   5.9203 -5.161383 6.958204 
1 1 1    8   36   31 f   15.704   3.9806   2.9159   1.1411   3.8246   2.3501   2.0582   2.2180   17.362   5.7794   14.045   5.4753 3.316802 7.961188 
1 1 1    8   36   32 o   11.258   3.7140  -1.1218   1.4047  -0.2949   2.2948  -2.4269   3.6219   10.883   4.9249   11.633   5.5605 -0.7495365 7.427904 
1 1 1    8   36   33 o   34.511   2.4686   13.103   1.1901   13.130   2.6020   13.081   2.1934   34.254   3.7981   34.768   3.1543 -0.5143356 4.937153 
1 1 1    8   37    0 o   25.838   3.3705   6.9329   1.1955   5.4589   2.3562   8.4511   2.4269   22.746   5.2771   28.930   4.1944 -6.184704 6.740982 
1 1 1    8   37    1 o   31.252   2.9670   9.9255   1.2987   10.936   2.5129   8.8443   2.6880   32.936   3.8148   29.569   4.5454 3.367430 5.934068 
1 1 1    8   37    2 o   34.766   2.5695   15.974   0.6190   18.785   0.8172   7.1915   2.5528   43.331   0.9429   26.202   5.0518 17.12914 5.139011 
1 1 1    8   37    3 o   47.162   1.9939   23.651   0.8198   24.797   1.0783   20.017   3.4191   49.779   1.0831   44.544   3.8379 5.235233 3.987819 
1 1 1    8   37    4 o   24.455   3.0193   8.2526   0.5713   9.8519   0.7434   2.9460   2.4668   31.374   1.1848   17.536   5.9212 13.83747 6.038577 
1 1 1    8   37    5 o   50.314   1.7228   25.535   0.8987   25.685   1.2472   25.147   3.2164   50.654   1.2311   49.973   3.2181 0.6817474 3.445588 
1 1 1    8   37    6 o   15.215   3.5330   1.5795   0.7824   0.2335   1.1090   4.8046   2.6573   9.0883   3.7557   21.342   5.9852 -12.25352 7.065958 
1 1 1    8   37    7 o   23.539   3.1878   6.1574   0.6704   6.5741   0.8847   4.8538   2.7679   25.612   1.7272   21.465   6.1372 4.147532 6.375618 
1 1 1    8   37    8 o  120.095   2.0703  147.715   2.9033  152.592   4.3438  137.883   8.7552  123.384   1.7603  116.806   3.7478 6.578247 4.140568 
1 1 1    8   37    9 o   40.304   2.0642   16.372   0.8697   16.392   1.2104   16.322   3.0904   40.450   1.4961   40.158   3.8479 0.2926559 4.128500 
1 1 1    8   37   10 o   43.442   2.1440   18.397   0.9558   17.649   1.3025   20.460   3.5912   41.966   1.5519   44.918   3.9974 -2.952457 4.288101 
1 1 1    8   37   11 o   92.080   2.1077   86.383   2.0896   87.663   2.9645   83.328   7.0810   93.519   1.5850   90.642   3.9060 2.876991 4.215330 
1 1 1    8   37   12 o   83.991   1.3510   70.838   1.6029   72.170   3.1427   69.452   3.2717   84.806   1.8528   83.175   1.9667 1.630928 2.702057 
1 1 1    8   37   13 o   30.419   1.9259   9.5553   0.7842   13.852   1.6558   5.6893   1.4899   37.115   2.2306   23.723   3.1403 13.39260 3.851879 
1 1 1    8   37   14 o   43.963   1.5022   19.144   0.8996   17.695   1.5206   21.243   2.2026   41.986   1.8109   45.939   2.3973 -3.952873 3.004392 
1 1 1    8   37   15 o   34.036   1.8230   11.737   0.8678   12.463   1.6374   10.918   1.8463   35.187   2.3267   32.884   2.8072 2.302635 3.646080 
1 1 1    8   37   16 o   44.442   1.4848   19.641   0.8991   18.450   1.5268   21.347   2.1873   42.860   1.7811   46.024   2.3762 -3.163937 2.969641 
1 1 1    8   37   17 o   59.762   1.3692   35.904   1.1540   40.083   2.3808   31.973   2.2395   63.144   1.8852   56.379   1.9861 6.764954 2.738353 
1 1 1    8   37   18 o   30.456   2.2198   9.5247   0.9417   10.770   1.8125   8.1777   1.9599   32.604   2.7796   28.308   3.4618 4.295593 4.439575 
1 1 1    8   37   19 o   39.027   1.8561   15.364   1.0165   14.484   1.8678   16.414   2.2303   37.837   2.4682   40.217   2.7728 -2.380081 3.712145 
1 1 1    8   37   20 f   59.131   1.5038   35.173   1.2447   33.589   2.2702   37.094   2.7556   57.707   1.9670   60.556   2.2752 -2.848530 3.007638 
1 1 1    8   37   21 o   28.008   2.4761   8.0970   0.9592   5.7969   1.7940   10.740   2.0613   23.653   3.7924   32.362   3.1848 -8.708616 4.952241 
1 1 1    8   37   22 o   21.616   3.1582   5.0926   0.9331   4.9889   1.8524   5.1978   1.8801   21.384   4.4758   21.848   4.4570 -0.4642067 6.316460 
1 1 1    8   37   23 o   28.075   2.4441   7.9128   0.8822   7.1485   1.3763   9.2774   2.4576   26.463   2.6004   29.686   4.1393 -3.223524 4.888287 
1 1 1    8   37   24 o   12.860   3.6389  -0.2196   1.2153   2.4299   1.9046  -4.8906   3.3577   15.236   5.2029   10.484   5.0889 4.752464 7.277837 
1 1 1    8   37   25 o   17.962   3.8831   3.6705   1.0887   4.1257   2.0060   3.1304   2.3808   19.020   5.1480   16.905   5.8148 2.114870 7.766162 
1 1 1    8   37   26 o   11.163   3.5795  -0.7643   1.1252   0.2857   1.6497  -3.0167   3.5389   10.541   4.4792   11.785   5.5846 -1.243847 7.158978 
1 1 1    8   37   27 o   11.864   3.8836  -1.1558   1.4092  -0.5069   2.1750  -2.3501   4.0028   10.780   4.8407   12.948   6.0744 -2.167962 7.767252 
1 1 1    8   37   28 o   17.171   4.0636   3.4487   1.1598   2.8969   2.1842   4.0735   2.4730   15.982   5.5625   18.359   5.9253 -2.376877 8.127184 
1 1 1    8   37   29 o   10.221   3.1151   0.1677   0.8218  -0.2365   1.5759   0.6083   1.7172   9.4066   4.1759   11.036   4.6237 -1.629112 6.230294 
1 1 1    8   37   30 o   16.928   3.1870   3.1971   0.8216   1.3578   1.4162   5.7385   1.9569   11.773   4.4289   22.084   4.5838 -10.31117 6.373905 
1 1 1    8   37   31 o   18.950   3.8107   4.4108   1.1068   2.7310   2.0306   6.4235   2.4330   15.182   5.3556   22.717   5.4225 -7.534987 7.621425 
1 1 1    8   37   32 o   13.912   4.0160   0.8685   1.4778   3.4990   2.4545  -3.1119   3.7140   16.484   5.8808   11.340   5.4708 5.144558 8.031997 
1 1 1    8   38    0 o   68.833   2.2321   47.834   2.1625   50.381   4.1841   45.109   4.4759   70.764   2.9564   66.903   3.3451 3.861267 4.464267 
1 1 1    8   38    1 o   43.353   2.2782   18.919   1.3864   18.745   2.5835   19.120   2.9921   43.160   2.9930   43.546   3.4356 -0.3860703 4.556433 
1 1 1    8   38    2 o   38.447   2.2287   16.757   0.6197   17.971   0.7803   12.073   3.0106   42.380   0.9206   34.514   4.3614 7.865757 4.457465 
1 1 1    8   38    3 o   22.702   2.5621   5.8335   0.4994   6.3345   0.6666   4.3377   1.9907   25.153   1.3252   20.251   4.9499 4.901922 5.124257 
1 1 1    8   38    4 o   64.335   1.6831   43.447   1.1927   46.473   1.7449   36.910   3.7693   68.131   1.2806   60.540   3.1131 7.590218 3.366169 
1 1 1    8   38    5 o   34.138   2.4006   12.821   0.7745   13.999   1.0660   9.6922   2.8324   37.387   1.4256   30.889   4.5847 6.497519 4.801260 
1 1 1    8   38    6 o   44.737   2.0373   21.054   0.9283   22.204   1.2995   18.177   3.2502   47.086   1.3799   42.389   3.8338 4.697281 4.074529 
1 1 1    8   38    7 o   55.011   1.8327   28.645   1.0573   26.441   1.4408   34.723   3.9721   51.378   1.4021   58.644   3.3866 -7.265934 3.665393 
1 1 1    8   38    8 o   65.687   1.8773   44.225   1.3655   45.496   1.9753   41.377   4.4237   67.387   1.4656   63.987   3.4567 3.399483 3.754556 
1 1 1    8   38    9 o   50.376   2.0731   26.845   1.1224   28.742   1.6220   22.585   3.6434   53.554   1.5144   47.198   3.8597 6.355835 4.146119 
1 1 1    8   38   10 o   82.561   1.9033   69.901   1.7802   72.029   2.6112   65.341   5.5941   84.770   1.5402   80.352   3.4810 4.418503 3.806520 
1 1 1    8   38   11 f   81.586   1.9786   69.530   1.8041   73.559   2.6511   60.948   5.6463   85.656   1.5475   77.516   3.6420 8.139641 3.957187 
1 1 1    8   38   12 o   24.536   3.4119   6.6454   0.9392   7.2806   1.3793   5.2900   2.9430   26.882   2.5655   22.190   6.3232 4.691891 6.823850 
1 1 1    8   38   13 o   19.169   2.5665   3.7810   0.6780   2.8662   1.2595   4.8476   1.4684   16.463   3.8836   21.875   3.3563 -5.412102 5.132934 
1 1 1    8   38   14 o   30.103   1.7589   9.1304   0.7485   8.7644   1.4684   9.5109   1.5268   29.488   2.4899   30.718   2.4852 -1.230579 3.517890 
1 1 1    8   38   15 f   46.257   1.5403   21.644   0.9788   22.318   1.7388   20.776   2.2395   47.129   1.8447   45.386   2.4672 1.742977 3.080541 
1 1 1    8   38   16 o   59.686   1.4362   35.786   1.2102   37.893   2.5344   33.860   2.3163   61.358   2.0652   58.013   1.9964 3.345196 2.872400 
1 1 1    8   38   17 o   27.593   1.9132   7.5334   0.7309   9.6123   1.7357   6.0211   1.2626   30.790   2.8186   24.395   2.5878 6.394911 3.826327 
1 1 1    8   38   18 o   10.834   3.3424   0.0549   0.7961   0.2519   1.1366  -0.4055   2.6573   9.1432   3.7918   12.524   5.5054 -3.380738 6.684830 
1 1 1    8   38   19 o   28.316   2.3752   8.1311   0.9415   7.0011   1.6957   9.5416   2.1166   26.152   3.2420   30.479   3.4722 -4.326866 4.750476 
1 1 1    8   38   20 o   23.143   2.6212   5.6268   0.8176   7.6708   1.7725   3.8769   1.5176   27.338   3.2419   18.947   4.1198 8.391151 5.242389 
1 1 1    8   38   21 o   29.803   2.4744   9.1214   1.0275   8.5217   1.8371   9.8826   2.3316   28.783   3.1912   30.823   3.7823 -2.040045 4.948731 
1 1 1    8   38   22 o   32.910   2.2157   11.137   1.0298   10.463   1.9814   11.867   2.1443   31.882   3.1075   33.937   3.1591 -2.055342 4.431310 
1 1 1    8   38   23 o   13.925   4.1814   0.7055   1.3136  -0.0338   2.0859   1.9630   3.5482   11.331   4.9296   16.519   6.7553 -5.187978 8.362733 
1 1 1    8   38   24 o   13.492   3.7182   1.4368   1.0287   1.8493   1.8524   0.9216   2.3132   13.892   5.0935   13.091   5.4180 0.8009253 7.436309 
1 1 1    8   38   25 o   14.453   3.6351   2.1323   0.9400   2.6173   1.9354   1.6742   1.8278   15.490   5.2447   13.417   5.0348 2.073167 7.270210 
1 1 1    8   38   26 o   17.893   3.5414   3.7388   0.9996   4.9459   1.6220   1.8002   2.6051   21.170   3.9774   14.617   5.8605 6.552980 7.082746 
1 1 1    8   38   27 o   35.271   2.3628   13.145   1.1718   15.154   2.4115   11.247   2.2794   37.986   3.1742   32.556   3.5008 5.429878 4.725575 
1 1 1    8   38   28 o   36.233   2.4649   14.043   1.2460   13.784   2.2702   14.359   2.7617   36.088   3.1453   36.378   3.7959 -0.2892265 4.929716 
1 1 1    8   38   29 o   13.774   3.7365   1.9254   1.0049   1.6527   1.7787   2.2794   2.3101   12.933   4.9356   14.615   5.6111 -1.682429 7.472970 
1 1 1    8   38   30 o   20.906   3.1458   5.1243   0.9084   5.9228   1.6773   4.1810   1.9814   23.331   3.5946   18.480   5.1636 4.850353 6.291615 
1 1 1    8   38   31 o   23.779   3.5466   6.8281   1.1347   5.9351   1.9907   8.0118   2.6388   22.283   4.6218   25.274   5.3808 -2.991367 7.093232 
1 1 1    8   38   32 o   18.725   4.3682   4.8873   1.3538   5.1978   2.4852   4.5158   2.9737   19.588   5.8783   17.863   6.4629 1.725321 8.736306 
1 1 1    8   39    0 o   34.177   3.3181   12.498   1.4689   15.627   2.7464   8.8996   3.1580   39.344   3.4902   29.010   5.6443 10.33412 6.636262 
1 1 1    8   39    1 o   13.755   4.0286   0.4595   1.2800  -0.3686   2.3501   1.4500   2.8109   11.994   5.2255   15.516   6.1330 -3.521787 8.057259 
1 1 1    8   39    2 o   25.413   2.7116   5.6701   0.4285   5.2132   0.5038   8.2698   2.8662   22.821   1.1038   28.006   5.3097 -5.184568 5.423181 
1 1 1    8   39    3 o   39.075   2.0532   15.718   0.7054   16.017   0.9216   14.743   3.0075   40.000   1.1520   38.151   3.9416 1.849110 4.106498 
1 1 1    8   39    4 o   39.281   2.0090   16.438   0.7285   17.341   0.9800   13.821   2.8385   41.618   1.1773   36.944   3.8417 4.674656 4.018048 
1 1 1    8   39    5 o   15.444   3.4082   1.9899   0.5644   1.6282   0.7158   3.3393   2.6696   12.466   2.9193   18.423   6.1597 -5.957411 6.816494 
1 1 1    8   39    6 o   61.441   1.7997   36.779   1.1228   35.396   1.5237   40.652   4.2670   59.450   1.2815   63.432   3.3635 -3.982323 3.599318 
1 1 1    8   39    7 o   11.726   3.4320   0.5752   0.6993   0.8264   0.9216  -0.2150   2.9000   9.9352   3.5976   13.518   5.8456 -3.582300 6.863963 
1 1 1    8   39    8 o   11.610   3.2901   0.4209   0.7022   1.2810   0.9032  -2.5835   3.1549   11.315   3.5737   11.904   5.5251 -0.5892591 6.580161 
1 1 1    8   39    9 o   32.356   2.6238   10.577   0.8559   10.522   1.1704   10.727   3.1857   32.380   1.8073   32.331   4.9266 0.4850388E-01 5.247632 
1 1 1    8   39   10 o   12.199   3.6621   0.4891   0.7909   0.6943   1.0353  -0.1751   3.3515   9.8810   3.7671   14.517   6.2812 -4.636276 7.324256 
1 1 1    8   39   11 o   17.998   3.2064   3.5405   0.8490   5.2531   1.1551  -1.2104   3.2041   22.836   2.5290   13.160   5.8930 9.676493 6.412749 
1 1 1    8   39   12 o   17.693   3.8199   2.8222   0.8285   2.1012   1.1336   4.7800   3.0781   14.142   3.8887   21.244   6.5761 -7.101797 7.639827 
1 1 1    8   39   13 o   36.774   2.8477   13.022   1.0693   12.085   1.4438   15.698   4.1226   34.662   2.0827   38.886   5.3009 -4.224148 5.695373 
1 1 1    8   39   14 o   27.784   2.1213   7.9109   0.8087   8.5494   1.4623   7.1209   1.8094   29.106   2.5120   26.461   3.4190 2.644922 4.242553 
1 1 1    8   39   15 o   54.736   1.3863   29.951   1.0436   28.769   1.8155   31.549   2.4545   53.515   1.6963   55.956   2.1933 -2.441017 2.772681 
1 1 1    8   39   16 o   18.868   2.9284   3.7939   0.7756   4.5681   1.4838   2.9460   1.6251   21.139   3.5096   16.598   4.6889 4.541193 5.856888 
1 1 1    8   39   17 o   23.393   2.4301   5.7394   0.7680   7.0441   1.5421   4.4452   1.5299   26.317   2.9299   20.469   3.8779 5.848396 4.860297 
1 1 1    8   39   18 o   15.696   3.2247   2.6149   0.7665   1.9937   1.4684   3.2932   1.6036   13.972   4.5684   17.420   4.5525 -3.447668 6.449471 
1 1 1    8   39   19 o   62.832   1.5246   40.674   1.3059   45.585   2.3716   34.655   2.9061   67.252   1.7632   58.411   2.4876 8.840523 3.049125 
1 1 1    8   39   20 o   43.068   1.8656   18.787   1.1057   17.996   1.9261   19.854   2.5958   42.113   2.2869   44.023   2.9482 -1.910522 3.731220 
1 1 1    8   39   21 o   32.948   2.2989   11.352   1.0474   12.927   1.9845   9.5908   2.2180   35.536   2.7922   30.361   3.6527 5.175652 4.597710 
1 1 1    8   39   22 f   13.725   3.6429   1.6235   0.9595   2.3286   2.0920   1.0260   1.7725   15.225   5.4294   12.226   4.8583 2.998716 7.285747 
1 1 1    8   39   23 f   16.746   3.4266   3.1357   0.8652   2.6573   1.9323   3.5236   1.5667   15.691   5.2406   17.801   4.4162 -2.110857 6.853176 
1 1 1    8   39   24 o   23.714   3.4102   6.2381   1.0762   5.5142   1.8463   7.2499   2.5805   22.327   4.2875   25.100   5.3043 -2.772518 6.820449 
1 1 1    8   39   25 o   37.430   2.4496   14.694   1.2797   11.382   2.3470   18.665   2.8140   32.756   3.5826   42.104   3.3417 -9.348503 4.899156 
1 1 1    8   39   26 o   11.967   3.7804   0.0593   1.0942   0.1290   1.5882  -0.0952   3.5174   10.084   4.3430   13.851   6.1891 -3.766721 7.560875 
1 1 1    8   39   27 o   27.033   2.2980   7.7477   0.8775   7.5387   1.6957   7.9718   1.8186   26.691   3.1767   27.376   3.3215 -0.6859131 4.596051 
1 1 1    8   39   28 o   26.947   3.3867   8.4707   1.2353   9.4587   2.3347   7.3605   2.6235   29.328   3.9804   24.567   5.4804 4.761076 6.773393 
1 1 1    8   39   29 o   14.452   3.8912   2.2499   1.1042   2.5344   1.9200   1.8647   2.5989   14.752   5.2073   14.152   5.7835 0.6000957 7.782361 
1 1 1    8   39   30 o   38.165   2.3777   15.870   1.2780   17.409   2.5559   14.331   2.5559   40.182   3.1804   36.149   3.5352 4.032650 4.755323 
1 1 1    8   39   31 o   14.388   3.8958   2.2091   1.1695   3.1488   2.0091   0.9001   2.7986   15.831   5.3437   12.945   5.6705 2.885383 7.791624 
1 1 1    8   40    0 o   55.094   2.2465   30.874   1.7166   33.036   3.1672   28.315   3.7478   57.278   2.7648   52.910   3.5417 4.367943 4.493047 
1 1 1    8   40    1 o   26.697   3.8131   7.5666   1.3860   7.6247   2.6296   7.5018   2.9307   26.883   5.0762   26.511   5.6912 0.3714428 7.626105 
1 1 1    8   40    2 o   15.755   3.5899   1.8987   0.5822   1.3486   0.7250   4.1411   2.9553   11.378   3.1016   20.133   6.4754 -8.754491 7.179859 
1 1 1    8   40    3 o   23.897   3.1483   5.5626   0.5662   5.3268   0.6973   6.5802   3.0106   23.055   1.5123   24.738   6.1124 -1.683332 6.296684 
1 1 1    8   40    4 o   35.034   2.4817   13.528   0.7479   14.515   0.9892   10.469   3.0659   38.068   1.2992   32.001   4.7903 6.066811 4.963359 
1 1 1    8   40    5 o   16.518   3.3244   2.6651   0.5910   2.9123   0.7404   1.6865   2.9307   17.025   2.1743   16.012   6.2832 1.012337 6.648818 
1 1 1    8   40    6 o   15.656   3.7181   1.9190   0.6437   1.4438   0.8110   3.7478   3.1212   11.783   3.3072   19.529   6.6604 -7.746143 7.436275 
1 1 1    8   40    7 o   54.631   1.9140   30.533   1.0569   31.067   1.4561   29.119   3.8554   55.685   1.3075   53.578   3.5979 2.106934 3.828093 
1 1 1    8   40    8 o   73.257   1.9302   55.633   1.6284   58.426   2.4299   49.957   4.9367   76.327   1.5918   70.187   3.5168 6.140091 3.860302 
1 1 1    8   40    9 f   29.911   3.4492   9.8494   0.9031   10.331   1.2012   8.3896   3.6403   32.078   1.8723   27.743   6.6395 4.334267 6.898389 
1 1 1    8   40   10 o   69.858   1.9051   48.457   1.4545   47.339   2.0552   51.164   4.9766   68.711   1.4955   71.004   3.5045 -2.293365 3.810226 
1 1 1    8   40   11 o   24.945   3.7280   6.0337   0.8958   5.4927   1.1735   7.7783   3.7847   23.339   2.5141   26.550   7.0195 -3.211594 7.456081 
1 1 1    8   40   12 o   16.746   4.1986   1.9713   0.8774   0.9216   1.1366   5.5235   3.8461   10.726   3.9811   22.766   7.3936 -12.04091 8.397239 
1 1 1    8   40   13 o   12.051   3.7899  -0.4718   1.0653  -1.0476   1.5636   0.7588   3.3423   8.6865   3.9745   15.416   6.4543 -6.729156 7.579845 
1 1 1    8   40   14 o   12.440   3.8835   0.1792   0.9217   0.2243   1.2134   0.0369   3.8339   9.3682   3.9034   15.512   6.7150 -6.144108 7.767092 
1 1 1    8   40   15 o   15.979   3.1744   2.7184   0.7404   2.7402   1.3332   2.6911   1.6650   16.000   4.1369   15.958   4.8160 0.4236984E-01 6.348865 
1 1 1    8   40   16 o   11.450   3.3906   0.2214   0.9464  -0.6083   2.0029   0.9646   1.7940   10.554   4.6945   12.346   4.8935 -1.791923 6.781195 
1 1 1    8   40   17 o   27.597   2.0196   7.7684   0.7864   7.1025   1.5606   8.4449   1.5852   26.385   2.9573   28.809   2.7511 -2.424164 4.039124 
1 1 1    8   40   18 o   25.080   2.3445   6.7134   0.7692   9.2344   1.5729   4.3008   1.5053   30.122   2.6109   20.039   3.8949 10.08286 4.689034 
1 1 1    8   40   19 o   21.493   2.8633   5.0120   0.8363   3.8584   1.7480   6.0703   1.6036   18.719   4.6774   24.268   3.3039 -5.549015 5.726623 
1 1 1    8   40   20 o   14.793   3.7390   1.1106   1.2194   3.5666   1.8708  -3.4867   3.5021   17.919   5.0210   11.668   5.5416 6.250809 7.477913 
1 1 1    8   40   21 o   30.917   1.9935   10.123   0.8220   11.873   1.4776   7.9288   1.8524   34.191   2.1608   27.643   3.3506 6.548107 3.986936 
1 1 1    8   40   22 o   26.982   2.9623   8.0515   1.0535   9.8611   1.9968   6.0303   2.2303   30.811   3.2404   23.153   4.9599 7.657663 5.924619 
1 1 1    8   40   23 o   21.285   3.6978   5.2598   1.1079   5.8429   2.0675   4.5865   2.3869   22.801   4.6944   19.768   5.7147 3.032969 7.395615 
1 1 1    8   40   24 o   47.392   1.6931   23.237   1.0906   24.256   1.9108   21.882   2.5405   48.817   1.9571   45.967   2.7635 2.850132 3.386284 
1 1 1    8   40   25 o   17.354   4.2287   3.0209   1.3981   4.6541   2.1043  -0.2120   4.1656   19.955   5.2151   14.754   6.6582 5.200397 8.457478 
1 1 1    8   40   26 o   15.321   3.5128   2.6730   0.8643   2.3163   1.5974   3.0935   1.8831   14.380   4.7649   16.262   5.1628 -1.881886 7.025607 
1 1 1    8   40   27 o   12.220   3.8631   0.2192   1.1567   0.5468   1.6435  -0.5591   3.9045   10.754   4.5153   13.685   6.2695 -2.930919 7.726253 
1 1 1    8   40   28 o   17.907   3.5062   3.9998   0.9871   5.1395   1.5974   2.1565   2.5835   21.293   3.8962   14.521   5.8304 6.771935 7.012359 
1 1 1    8   40   29 o   33.084   2.6785   11.965   1.1695   11.462   1.9200   12.749   2.9921   32.841   2.9232   33.326   4.4892 -0.4851227 5.357002 
1 1 1    8   40   30 o   13.251   4.0770   0.5594   1.4850   2.0859   2.3040  -2.2088   4.1779   13.992   5.5456   12.509   5.9779 1.482230 8.154065 
1 1 1    8   41    0 o   15.904   3.9183   2.0968   1.1676   0.3686   2.5375   3.5697   2.1627   13.355   5.6091   18.453   5.4726 -5.097821 7.836577 
1 1 1    8   41    1 o   44.342   2.5068   19.902   1.5702   18.678   3.0351   21.215   3.2532   42.932   3.5348   45.752   3.5553 -2.819904 5.013525 
1 1 1    8   41    2 o   62.263   1.8108   39.139   1.2046   39.272   1.6957   38.812   4.1595   62.605   1.3543   61.920   3.3587 0.6849632 3.621503 
1 1 1    8   41    3 o   41.652   1.9957   16.262   0.6917   15.351   0.8694   19.811   3.3853   39.153   1.1102   44.151   3.8338 -4.997940 3.991318 
1 1 1    8   41    4 o   16.153   2.7668   3.1033   0.5456   4.4175   0.6666  -2.8201   3.0044   20.988   1.5881   11.317   5.3008 9.670647 5.533627 
1 1 1    8   41    5 o   28.211   3.4455   9.8558   0.7489   11.035   0.9677   5.8214   3.3116   33.178   1.4583   23.244   6.7350 9.934311 6.891068 
1 1 1    8   41    6 o   31.063   3.2395   11.291   0.8082   12.371   1.0660   7.9042   3.3423   35.126   1.5174   27.000   6.2988 8.125959 6.478999 
1 1 1    8   41    7 o   27.751   3.3599   8.8785   0.8083   9.6737   1.0783   6.4973   3.2287   31.048   1.7365   24.455   6.4916 6.593094 6.719790 
1 1 1    8   41    8 o   39.201   2.3242   14.793   0.9228   13.901   1.2442   17.357   3.5727   37.219   1.6714   41.183   4.3376 -3.964073 4.648468 
1 1 1    8   41    9 o   45.591   2.4216   21.794   1.0721   22.561   1.4623   19.688   4.0182   47.423   1.5417   43.758   4.5913 3.664417 4.843265 
1 1 1    8   41   10 o   34.280   3.3583   12.072   1.0716   11.843   1.4377   12.743   4.2086   34.307   2.0954   34.253   6.3814 0.5375290E-01 6.716560 
1 1 1    8   41   11 o   46.141   2.3837   22.484   1.1478   23.630   1.6251   19.728   3.9076   48.509   1.6750   43.773   4.4635 4.736610 4.767430 
1 1 1    8   41   12 o   21.054   3.8649   4.7452   0.9392   5.1610   1.2564   3.5144   3.7202   22.577   2.7825   19.531   7.2116 3.046520 7.729832 
1 1 1    8   41   13 o   18.904   4.1106   3.5334   1.0047   3.3823   1.3824   3.9352   3.6772   17.801   3.9832   20.007   7.1919 -2.205484 8.221264 
1 1 1    8   41   14 o   37.688   2.8668   13.852   1.0606   12.985   1.4131   16.460   4.2516   35.900   1.9681   39.475   5.3852 -3.574509 5.733604 
1 1 1    8   41   15 o   26.608   3.8678   7.5317   1.0640   7.3728   1.4592   7.9595   3.9291   26.938   2.7085   26.277   7.2460 0.6603947 7.735650 
1 1 1    8   41   16 f   20.118   3.0131   4.2548   0.8024   3.6372   1.3455   5.1671   1.9876   18.450   3.7767   21.785   4.6958 -3.335453 6.026108 
1 1 1    8   41   17 o   39.405   1.7494   16.152   0.9333   22.045   1.9139   10.543   1.8217   46.687   2.0497   32.122   2.8356 14.56459 3.498786 
1 1 1    8   41   18 o   18.907   3.4958   3.9223   0.9369   3.4222   1.6988   4.5373   2.0890   17.636   4.7212   20.177   5.1567 -2.540619 6.991530 
1 1 1    8   41   19 o   36.960   2.0416   13.872   1.0553   12.337   1.8954   15.799   2.3808   34.727   2.7291   39.193   3.0372 -4.466610 4.083208 
1 1 1    8   41   20 o   37.778   2.1650   14.426   1.1258   12.518   1.9231   17.120   2.7156   34.938   2.7521   40.619   3.3428 -5.680557 4.329979 
1 1 1    8   41   21 o   14.600   3.7885   2.0528   1.0063   1.7879   1.7756   2.3992   2.3224   13.670   4.9893   15.530   5.7023 -1.859423 7.576925 
1 1 1    8   41   22 o   13.025   3.8689   0.5793   1.1385   1.5360   1.6312  -1.6312   3.7693   12.848   4.7691   13.202   6.0934 -0.3534756 7.737839 
1 1 1    8   41   23 o   27.374   2.7164   8.2432   0.9789   5.5388   1.9231   11.047   1.9937   22.209   4.4865   32.538   3.0637 -10.32922 5.432786 
1 1 1    8   41   24 o   25.748   3.0508   7.4434   1.0506   5.2316   2.1012   9.6553   2.1012   21.275   5.0145   30.222   3.4764 -8.946733 6.101655 
1 1 1    8   41   25 f   26.970   2.4538   7.7741   0.9294   8.0824   1.7725   7.4342   1.9538   27.657   3.2045   26.282   3.7169 1.374454 4.907608 
1 1 1    8   41   26 o   12.339   3.7545   0.2021   1.2225  -1.3916   2.2917   2.0244   2.6204   10.027   4.6750   14.651   5.8763 -4.624184 7.509091 
1 1 1    8   41   27 o   15.905   4.0249   2.5731   1.3429   4.4943   2.1780  -0.5161   3.5021   18.918   5.4556   12.891   5.9191 6.026950 8.049837 
1 1 1    8   41   28 o   20.538   3.3191   5.0137   0.9256   5.3606   1.5514   4.5005   2.2948   22.228   3.4896   18.847   5.6471 3.381443 6.638292 
1 1 1    8   41   29 o   14.889   4.1113   2.5052   1.1986   1.9354   1.9968   3.3608   2.9983   13.472   5.2068   16.306   6.3641 -2.833862 8.222668 
1 1 1    8   41   30 o   27.625   3.0456   8.8999   1.1595   10.334   2.4637   7.6247   2.1903   30.001   4.1061   25.248   4.4992 4.753279 6.091212 
1 1 1    8   42    0 o   18.142   4.6025   2.8667   1.4736   1.7879   2.5344   4.3653   3.5205   15.425   5.8901   20.860   7.0737 -5.435594 9.204912 
1 1 1    8   42    1 o   55.270   2.5332   31.012   1.9784   32.474   3.9598   29.553   3.9537   56.590   3.4987   53.949   3.6643 2.641674 5.066313 
1 1 1    8   42    2 o   29.809   3.7213   9.3333   1.5280   10.076   3.0106   8.5678   3.1027   31.329   4.8047   28.290   5.6839 3.039299 7.442559 
1 1 1    8   42    3 o   44.025   2.0323   17.984   0.7503   16.807   0.9431   22.564   3.6710   40.965   1.1511   47.085   3.8983 -6.120804 4.064687 
1 1 1    8   42    4 o   45.306   2.1529   20.850   0.8696   20.936   1.1366   20.570   3.7018   45.713   1.2432   44.898   4.1224 0.8150711 4.305797 
1 1 1    8   42    5 o   52.111   2.0662   26.491   1.0447   25.498   1.3916   29.482   4.1902   50.435   1.3796   53.787   3.8952 -3.351898 4.132307 
1 1 1    8   42    6 o   66.410   2.0462   45.531   1.4570   46.882   2.0736   42.338   4.8998   68.366   1.5165   64.454   3.8010 3.912231 4.092403 
1 1 1    8   42    7 o   35.207   2.7057   12.486   0.9093   12.322   1.2134   12.976   3.6280   35.030   1.7320   35.384   5.1267 -0.3543015 5.411327 
1 1 1    8   42    8 o   61.247   2.0882   39.166   1.3922   40.980   2.0091   35.070   4.5343   63.903   1.5720   58.592   3.8693 5.310184 4.176474 
1 1 1    8   42    9 o   61.564   2.0640   39.635   1.3881   41.579   2.0091   35.288   4.4913   64.365   1.5607   58.763   3.8215 5.601448 4.127908 
1 1 1    8   42   10 o   40.415   2.8053   16.497   1.0771   16.245   1.4346   17.258   4.3223   40.202   1.7843   40.629   5.3192 -0.4270630 5.610513 
1 1 1    8   42   11 o   17.992   4.0648   2.3704   0.8487   0.9646   1.0967   7.1823   3.7540   10.710   3.9199   25.275   7.1221 -14.56519 8.129621 
1 1 1    8   42   12 o   22.623   3.9308   4.1885   0.9090   2.4299   1.1735   10.233   4.0335   15.090   3.8700   30.157   6.8430 -15.06725 7.861573 
1 1 1    8   42   13 o   34.148   3.2537   12.398   1.0030   12.491   1.3425   12.125   3.9659   35.210   1.9064   33.086   6.2220 2.123100 6.507482 
1 1 1    8   42   14 o   28.702   4.0113   9.8717   1.1029   10.899   1.4961   6.9888   4.1963   32.820   2.2792   24.584   7.6920 8.235876 8.022576 
1 1 1    8   42   15 o   23.277   3.9376   6.6097   0.9767   7.6769   1.2687   3.0413   4.2424   27.526   2.3046   19.028   7.5305 8.497866 7.875215 
1 1 1    8   42   16 o   17.528   4.1571   2.9913   1.1251   3.6311   1.5452   1.2780   4.1380   18.247   4.2996   16.809   7.1160 1.438803 8.314119 
1 1 1    8   42   17 o   23.715   2.8655   6.0279   0.9188   6.5556   1.7111   5.4159   1.9845   25.190   3.3964   22.239   4.6160 2.950460 5.730912 
1 1 1    8   42   18 f   25.762   2.8781   7.5197   0.9092   9.1392   1.5544   5.2378   2.1903   29.914   2.5981   21.610   5.1366 8.304657 5.756272 
1 1 1    8   42   19 o   19.977   3.2133   3.9945   1.0072   0.8724   1.7172   8.4234   2.4361   11.817   4.7499   28.138   4.3289 -16.32039 6.426538 
1 1 1    8   42   20 o   33.785   2.0407   11.694   0.9626   10.949   1.7326   12.626   2.1658   32.661   2.6524   34.909   3.1020 -2.248219 4.081378 
1 1 1    8   42   21 f   16.315   3.7408   2.9496   1.0091   3.6311   1.9261   2.1995   2.1197   17.809   5.1287   14.820   5.4472 2.989100 7.481658 
1 1 1    8   42   22 o   13.483   3.8001   0.2645   1.3012   2.8201   2.0705  -4.0581   3.5021   15.925   5.4248   11.040   5.3230 4.884696 7.600145 
1 1 1    8   42   23 o   22.254   3.5279   5.6285   1.0384   5.6617   1.6896   5.5757   2.6941   23.074   3.6612   21.434   6.0316 1.640205 7.055799 
1 1 1    8   42   24 o   27.872   3.1195   8.6447   1.1745   6.1716   2.1688   11.566   2.5620   23.077   4.8525   32.667   3.9214 -9.589973 6.238938 
1 1 1    8   42   25 o   12.393   3.6358   0.5160   1.0492  -1.0322   1.7725   2.7617   2.5713   9.0149   4.1676   15.770   5.9588 -6.755394 7.271624 
1 1 1    8   42   26 o   30.462   2.9471   10.370   1.2579   10.113   2.3255   10.672   2.7402   30.300   3.8374   30.624   4.4740 -0.3234520 5.894295 
1 1 1    8   42   27 o   13.547   3.7114   1.6563   1.0326   2.3439   1.6189   0.4454   2.8508   14.269   4.7969   12.825   5.6646 1.444527 7.422771 
1 1 1    8   42   28 o   13.063   4.0720   0.5773   1.4669   1.5544   2.3409  -1.0629   3.9291   13.242   5.4630   12.885   6.0400 0.3564978 8.144070 
1 1 1    8   42   29 o   19.142   4.0304   4.7541   1.1293   4.0489   1.8862   5.8061   2.8140   17.920   5.0481   20.364   6.2843 -2.443640 8.060738 
1 1 1    8   43    0 o   23.588   3.9997   5.9266   1.3112   7.6247   2.9614   4.5773   2.3531   26.558   5.7382   20.617   5.5735 5.941080 7.999422 
1 1 1    8   43    1 o   15.925   4.2140   1.3630   1.4357   3.9168   2.7894  -1.3455   2.9583   19.444   6.2947   12.406   5.6041 7.037560 8.427925 
1 1 1    8   43    2 o   29.901   3.9267   9.4925   1.6220   10.525   3.2440   8.4603   3.2440   31.883   5.0874   27.919   5.9827 3.963961 7.853301 
1 1 1    8   43    3 o   35.931   2.6469   12.662   0.6515   12.392   0.7864   13.962   3.7970   35.172   1.1180   36.690   5.1745 -1.517159 5.293882 
1 1 1    8   43    4 o   16.896   3.5895   2.5571   0.5930   2.5528   0.7188   2.5774   3.3884   15.920   2.2577   17.873   6.8148 -1.952538 7.179022 
1 1 1    8   43    5 o   24.577   3.5574   6.7298   0.7473   7.0595   0.9585   5.5634   3.3915   26.507   1.8080   22.647   6.8812 3.860041 7.114726 
1 1 1    8   43    6 o   15.316   3.3917   2.0334   0.7113   2.7924   0.8909  -0.9738   3.5297   16.622   2.6799   14.010   6.2317 2.611970 6.783475 
1 1 1    8   43    7 o   20.336   3.6401   3.6226   0.6638   3.0720   0.8233   5.9136   3.4253   17.452   2.3588   23.220   6.8874 -5.768858 7.280160 
1 1 1    8   43    8 o   19.815   3.7905   4.0255   0.7884   4.2209   1.0015   3.3024   3.7048   20.443   2.4495   19.188   7.1744 1.254501 7.580997 
1 1 1    8   43    9 o   31.446   3.4791   10.587   0.8912   10.681   1.1489   10.260   3.9721   32.591   1.7626   30.301   6.7313 2.290451 6.958282 
1 1 1    8   43   10 o   15.664   3.9393   2.0725   0.9084   2.4238   1.1981   0.9708   3.7571   15.070   3.9334   16.257   6.8265 -1.187285 7.878648 
1 1 1    8   43   11 o   14.818   3.8554   1.7130   0.9344   2.2641   1.2626   0.1444   3.5942   14.590   4.1367   15.046   6.5073 -0.4568071 7.710869 
1 1 1    8   43   12 o   13.427   3.7396   0.6465   0.9996   1.9999   1.3240  -3.5236   4.0796   13.848   4.3182   13.005   6.1067 0.8431549 7.479194 
1 1 1    8   43   13 o   32.383   3.1904   9.4617   1.0586   7.6800   1.3978   15.022   4.3622   27.502   2.5412   37.265   5.8530 -9.763327 6.380854 
1 1 1    8   43   14 o   27.043   4.2554   9.0371   1.2417   10.343   1.6927   5.4405   4.6602   31.862   2.6563   22.225   8.0857 9.636578 8.510864 
1 1 1    8   43   15 o   29.052   4.1325   9.1380   1.1642   8.8658   1.5575   9.9441   4.6111   29.487   2.6410   28.616   7.8317 0.8719101 8.264975 
1 1 1    8   43   16 o   25.176   4.2288   7.1460   1.2039   7.3144   1.6650   6.7062   4.3469   26.662   3.1225   23.689   7.8601 2.972687 8.457630 
1 1 1    8   43   17 o   16.552   4.0475   2.5659   1.0958   3.3331   1.5084   0.5284   4.0059   17.403   4.3429   15.702   6.8314 1.700712 8.094970 
1 1 1    8   43   18 o   24.462   2.8061   6.4370   0.9223   6.8075   1.6773   5.9843   2.0490   25.619   3.2736   23.306   4.5584 2.312172 5.612112 
1 1 1    8   43   19 o   33.335   2.3417   11.756   1.0367   12.583   1.7756   10.595   2.4914   35.045   2.5334   31.625   3.9390 3.419662 4.683319 
1 1 1    8   43   20 o   23.635   3.2317   6.6175   1.0070   8.8197   1.8002   3.8216   2.2856   29.111   3.0920   18.159   5.6758 10.95209 6.463329 
1 1 1    8   43   21 o   11.484   3.5347  -0.0712   1.1041   0.8172   2.0521  -1.1059   2.3900   12.260   5.0902   10.709   4.9056 1.551263 7.069348 
1 1 1    8   43   22 o   14.255   4.0626   0.8767   1.3792   2.7249   2.1043  -2.6388   4.0028   15.723   5.4611   12.787   6.0162 2.935793 8.125155 
1 1 1    8   43   23 o   18.534   3.1949   3.7117   1.0239   7.1547   2.0982   0.4301   1.9999   25.605   4.0973   11.463   4.9032 14.14115 6.389783 
1 1 1    8   43   24 o   13.759   3.8666   1.7198   1.1225   1.7633   2.1289   1.6712   2.3747   13.674   5.3573   13.844   5.5767 -0.1693678 7.733106 
1 1 1    8   43   25 o   13.772   4.0752   0.9680   1.3880   2.3654   2.0982  -1.7633   4.1011   14.580   5.4094   12.964   6.0965 1.616253 8.150458 
1 1 1    8   43   26 o   14.542   3.6952   2.1615   1.0474   0.5652   2.0736   3.7908   2.1166   11.603   4.9788   17.481   5.4616 -5.877845 7.390353 
1 1 1    8   43   27 o   15.495   3.5842   2.6324   1.0534   0.3164   2.1412   4.8753   2.0736   11.267   4.9475   19.723   5.1873 -8.455463 7.168368 
1 1 1    8   43   28 o   16.508   4.2275   3.5319   1.2521   3.3976   2.1596   3.7171   2.9798   16.290   5.5403   16.727   6.3870 -0.4375648 8.455086 
1 1 1    8   44    0 o   45.968   2.9590   21.842   1.8970   23.740   3.5912   19.716   4.0212   48.223   3.7235   43.712   4.5997 4.511398 5.917902 
1 1 1    8   44    1 o   18.590   4.7246   3.2159   1.5490   2.7525   2.6880   3.8461   3.6557   17.185   6.1518   19.995   7.1725 -2.809963 9.449300 
1 1 1    8   44    2 o   38.440   3.3083   15.339   1.7615   15.888   3.2010   14.666   3.9168   39.363   4.0660   37.518   5.2199 1.845192 6.616689 
1 1 1    8   44    3 o   27.760   3.1481   7.1639   0.5280   6.7400   0.6205   9.5816   3.5389   25.932   1.1965   29.588   6.1815 -3.655712 6.296209 
1 1 1    8   44    4 o   15.276   3.8863   1.3661   0.6059   0.5745   0.7311   5.1978   3.5389   8.5685   3.1904   21.983   7.0876 -13.41493 7.772544 
1 1 1    8   44    5 o   21.099   3.6925   4.2591   0.6079   4.0489   0.7311   5.2961   3.6065   20.065   1.8219   22.133   7.1568 -2.068102 7.385096 
1 1 1    8   44    6 o   15.714   3.2462   2.4004   0.6640   3.1826   0.8325  -0.6820   3.2809   17.752   2.3448   13.676   6.0541 4.075856 6.492339 
1 1 1    8   44    7 o   14.101   3.8603   1.4016   0.7588   1.2687   0.9708   1.8770   3.4744   11.321   3.7145   16.881   6.7683 -5.559553 7.720529 
1 1 1    8   44    8 o   38.603   2.5281   15.968   0.9976   16.890   1.4039   13.704   3.4468   40.980   1.7129   36.227   4.7572 4.753002 5.056190 
1 1 1    8   44    9 o   14.106   4.1928   0.8300   1.1651   0.4946   1.6742   1.5974   3.8308   11.214   4.6222   16.998   6.9967 -5.784603 8.385595 
1 1 1    8   44   10 o   39.053   2.8574   15.797   1.1096   15.787   1.5145   15.824   4.1503   39.569   1.9137   38.536   5.3850 1.033527 5.714895 
1 1 1    8   44   11 o   43.406   2.8063   20.509   1.2410   21.823   1.7510   17.311   4.2609   46.521   1.8820   40.291   5.2876 6.229446 5.612545 
1 1 1    8   44   12 o   17.729   4.0003   3.1097   1.0303   3.8246   1.3732   0.9615   4.1257   18.909   3.7646   16.550   7.0595 2.359121 8.000548 
1 1 1    8   44   13 o   15.278   4.2903   0.8023   0.9118  -0.6052   1.1551   6.0764   4.3284   7.6658   3.4796   22.889   7.8435 -15.22356 8.580625 
1 1 1    8   44   14 o   25.573   4.1337   7.4858   1.0939   7.8182   1.4653   6.5065   4.3162   27.684   2.6465   23.463   7.8323 4.221720 8.267358 
1 1 1    8   44   15 o   15.786   3.9686   2.0954   1.0410   2.9798   1.3855  -0.5775   4.1871   16.506   4.1884   15.067   6.7421 1.438787 7.937174 
1 1 1    8   44   16 o   14.724   4.1155   1.4787   1.1620   2.1750   1.6312  -0.2458   4.0397   14.423   4.8150   15.024   6.6758 -0.6015091 8.231071 
1 1 1    8   44   17 o   20.877   4.2135   4.8813   1.2523   6.0518   1.6620   1.3025   5.0811   24.094   3.4489   17.661   7.6889 6.433149 8.426962 
1 1 1    8   44   18 o   12.280   3.8482  -0.3266   1.2044   0.8448   1.6957  -3.1979   4.1564   11.646   4.7039   12.913   6.0916 -1.266752 7.696369 
1 1 1    8   44   19 o   14.131   4.3552   0.8547   1.2674   0.9585   1.7172   0.5622   4.8384   11.852   4.7557   16.409   7.2974 -4.556108 8.710313 
1 1 1    8   44   20 o   10.121   3.4516  -2.6235   1.2837  -2.2825   2.0183  -3.2195   3.5267   8.6834   4.1508   11.558   5.5159 -2.874941 6.903189 
1 1 1    8   44   21 o   13.579   3.7245   0.7104   1.1467  -1.7326   2.0736   3.7325   2.5651   9.2946   4.3624   17.864   6.0380 -8.569762 7.449064 
1 1 1    8   44   22 o   23.757   3.0979   6.4360   0.9984   4.5005   1.9907   8.3835   2.0029   19.526   5.0580   27.988   3.5783 -8.461554 6.195729 
1 1 1    8   44   23 o   24.670   3.4397   7.0185   1.1464   5.7539   2.0552   8.6139   2.5928   22.194   4.7672   27.146   4.9599 -4.952019 6.879490 
1 1 1    8   44   24 o   18.391   3.9706   4.2256   1.1276   4.5466   1.8616   3.7325   2.8600   19.520   4.7965   17.262   6.3290 2.257427 7.941219 
1 1 1    8   44   25 o   14.029   4.1661   1.4120   1.3849   2.1197   2.1873   0.1905   3.7755   14.176   5.4555   13.883   6.2978 0.2929049 8.332195 
1 1 1    8   44   26 o   11.120   3.3771   0.0220   0.9443  -1.4961   1.5759   2.2917   2.3562   7.8364   3.7197   14.404   5.6376 -6.567672 6.754183 
1 1 1    8   44   27 o   14.409   4.0669   2.1231   1.2911   2.9368   2.2303   1.0045   3.0659   15.409   5.5949   13.409   5.9040 1.999613 8.133836 
1 1 1    8   45    0 o   24.939   4.1152   6.9029   1.5011   4.1103   3.2133   9.3512   2.8170   19.895   6.7580   29.983   4.6977 -10.08812 8.230362 
1 1 1    8   45    1 o   37.841   3.6721   15.500   1.8388   18.054   3.4191   12.528   3.9782   41.854   4.0846   33.827   6.1035 8.027531 7.344158 
1 1 1    8   45    2 o   22.328   4.6411   5.1854   1.6837   2.1350   3.1212   8.7583   3.6557   16.691   6.4975   27.965   6.6288 -11.27336 9.282182 
1 1 1    8   45    3 o   27.517   3.4631   7.3318   0.7537   6.8106   0.9400   9.4402   3.8031   26.017   1.8066   29.016   6.6864 -2.999035 6.926116 
1 1 1    8   45    4 o   14.036   3.9745   1.1598   0.5997   0.9001   0.7066   2.6173   3.9659   9.6023   3.1690   18.471   7.2900 -8.868368 7.949011 
1 1 1    8   45    5 o   27.876   3.6599   8.2982   0.7462   8.2882   0.9216   8.3405   3.9199   28.716   1.6047   27.037   7.1417 1.678959 7.319796 
1 1 1    8   45    6 o   13.896   3.3590   1.3271   0.7559   2.4484   0.9492  -3.0566   3.7110   15.203   3.2203   12.590   5.8959 2.612843 6.718075 
1 1 1    8   45    7 o   27.133   3.9999   8.6372   0.9445   9.2252   1.2165   6.5956   4.2240   30.237   2.0116   24.030   7.7428 6.207424 7.999879 
1 1 1    8   45    8 o   11.932   3.8486  -0.7141   1.1682  -0.2980   1.6681  -1.6865   3.8984   9.9381   4.3654   13.925   6.3397 -3.986899 7.697242 
1 1 1    8   45    9 o   33.920   3.4246   11.837   1.0281   11.394   1.3486   13.256   4.3254   33.591   2.0074   34.249   6.5485 -0.6577263 6.849238 
1 1 1    8   45   10 o   31.911   3.0327   9.4627   0.9351   8.2237   1.2196   13.535   4.0090   28.505   2.1392   35.317   5.6757 -6.811953 6.065431 
1 1 1    8   45   11 o   18.711   4.0263   3.5146   0.9622   3.8984   1.2411   2.1903   4.2824   19.469   3.1873   17.954   7.3950 1.515713 8.052632 
1 1 1    8   45   12 o   34.163   3.0537   9.4372   1.0939   5.8767   1.4223   21.295   4.7370   23.943   2.9702   44.384   5.3365 -20.44027 6.107360 
1 1 1    8   45   13 o   13.849   4.3435   0.1218   1.2934  -0.5868   1.8155   1.8770   4.4974   9.9260   4.4407   17.773   7.4662 -7.846866 8.686951 
1 1 1    8   45   14 o   14.116   4.1661   1.1815   0.9260   0.9554   1.1858   1.9876   4.2271   10.776   4.0529   17.455   7.2801 -6.679639 8.332227 
1 1 1    8   45   15 o   18.595   4.6360   3.3477   1.1622   2.6788   1.5514   5.3453   4.6326   15.628   4.6351   21.563   8.0304 -5.934421 9.272063 
1 1 1    8   45   16 o   15.843   4.5420   1.4610   1.0969   0.1290   1.4346   5.7876   4.6602   9.7417   4.1594   21.944   8.0757 -12.20220 9.083902 
1 1 1    8   45   17 o   18.921   3.7396   3.5318   1.2631   6.0518   1.6896  -3.9322   5.0043   23.996   3.5205   13.846   6.5989 10.15018 7.479239 
1 1 1    8   45   18 o   13.225   4.2413   0.0319   1.2847  -0.3840   1.7879   1.0936   4.5650   9.9621   4.4331   16.488   7.2321 -6.525944 8.482691 
1 1 1    8   45   19 o   30.168   4.5016   12.654   1.4267   14.650   1.9354   7.0564   5.4282   37.682   2.5680   22.654   8.6291 15.02703 9.003164 
1 1 1    8   45   20 o   17.880   4.9100   2.8505   1.3712   1.1059   1.8739   7.6093   5.1118   12.357   4.9639   23.403   8.4729 -11.04619 9.819917 
1 1 1    8   45   21 o   31.438   2.7936   10.917   1.1862   12.119   2.1289   9.4034   2.6788   33.891   3.1408   28.985   4.6210 4.906134 5.587284 
1 1 1    8   45   22 o   20.860   3.7093   5.1494   1.0972   3.6096   1.9569   7.1147   2.4975   17.350   5.2180   24.370   5.2734 -7.019274 7.418611 
1 1 1    8   45   23 o   12.812   3.6373   1.4225   1.0062   1.2933   2.0920   1.5421   1.9384   12.715   5.1913   12.908   5.0960 -0.1938543 7.274563 
1 1 1    8   45   24 o   15.584   4.1945   2.7808   1.2649   2.6235   2.2641   2.9798   2.8662   15.137   5.6186   16.032   6.2294 -0.8952036 8.388932 
1 1 1    8   45   25 o   17.998   3.9374   4.0671   1.0917   2.9860   1.9108   5.5081   2.5467   15.586   5.2113   20.410   5.9037 -4.823498 7.874723 
1 1 1    8   45   26 o   15.537   4.3070   2.5322   1.4561   3.6465   2.1903   0.3226   4.3438   16.827   5.5795   14.247   6.5628 2.579588 8.614019 
1 1 1    8   46    0 o   51.219   3.0484   27.809   2.1214   31.516   3.8646   23.298   4.7032   55.419   3.4867   47.020   5.0013 8.399147 6.096749 
1 1 1    8   46    1 o   12.840   4.1480  -1.7504   1.6828  -1.6497   3.1273  -1.8678   3.6434   12.368   5.6435   13.312   6.0808 -0.9438143 8.296098 
1 1 1    8   46    2 o   21.461   5.1508   5.0072   1.8630   4.9091   3.5604   5.1149   3.9076   21.220   7.1137   21.702   7.4510 -0.4825687 10.30153 
1 1 1    8   46    3 o   17.388   4.8743   2.0996   1.7683   0.7496   3.1304   3.8523   4.0643   14.777   6.2193   19.999   7.5070 -5.222062 9.748613 
1 1 1    8   46    4 o   16.757   3.8439   2.0238   0.5679   1.3578   0.6758   5.5265   3.5543   11.330   2.9529   22.183   7.0980 -10.85331 7.687768 
1 1 1    8   46    5 o   13.505   3.6648   1.1439   0.6959   1.6835   0.8387  -1.4868   4.0888   12.584   3.2939   14.426   6.5477 -1.841784 7.329517 
1 1 1    8   46    6 o   14.053   3.5179   1.4787   0.7095   2.1596   0.8724  -1.4868   3.8001   14.255   3.1446   13.852   6.2939 0.4023266 7.035768 
1 1 1    8   46    7 o   14.538   4.2316   1.2268   1.1243   0.8571   1.5790   2.1412   3.9045   11.570   4.5893   17.507   7.1108 -5.937306 8.463141 
1 1 1    8   46    8 o   13.599   4.2076   0.2620   1.3074   0.1229   1.9323   0.5530   4.0427   11.233   4.8127   15.966   6.9032 -4.732811 8.415175 
1 1 1    8   46    9 o   39.359   2.8253   14.886   1.0825   13.517   1.4285   19.169   4.4698   36.570   1.9531   42.149   5.3024 -5.578987 5.650645 
1 1 1    8   46   10 o   16.699   3.7987   2.7293   0.9122   3.3270   1.2073   0.8817   3.7325   17.637   3.5473   15.760   6.7185 1.876579 7.597485 
1 1 1    8   46   11 o   11.857   3.8510  -0.8931   0.9072  -1.8616   1.1858   2.2610   3.8615   6.3160   3.0556   17.399   7.0700 -11.08285 7.702038 
1 1 1    8   46   12 o   18.907   4.2498   3.7311   1.0986   4.0028   1.4715   2.9307   4.3346   19.210   3.9653   18.604   7.5178 0.6061382 8.499505 
1 1 1    8   46   13 o   20.952   4.5498   3.5357   1.0805   1.3363   1.3916   11.173   4.8323   12.101   4.4169   29.803   7.9556 -17.70151 9.099503 
1 1 1    8   46   14 o   20.011   4.5239   4.0507   1.0845   3.4806   1.4131   5.9320   4.6633   17.812   4.0562   22.210   8.0876 -4.397707 9.047762 
1 1 1    8   46   15 o   17.156   4.5522   2.7966   1.2522   2.8170   1.7050   2.7402   4.7155   15.919   4.8874   18.393   7.6813 -2.473958 9.104381 
1 1 1    8   46   16 o   25.621   4.3199   8.3024   1.2378   9.2160   1.6558   5.5972   4.9029   29.873   2.7714   21.370   8.1832 8.502579 8.639731 
1 1 1    8   46   17 f   22.787   4.6241   5.6968   1.2511   4.5896   1.7050   8.7490   4.7002   20.240   4.3374   25.334   8.1681 -5.094154 9.248228 
1 1 1    8   46   18 o   22.683   4.7397   6.0673   1.4066   6.1041   1.8739   5.9566   5.6402   23.840   3.9302   21.525   8.6263 2.314972 9.479413 
1 1 1    8   46   19 o   17.755   4.6920   3.2201   1.3281   3.3485   1.7541   2.8201   5.4682   17.035   4.8906   18.475   8.0087 -1.439968 9.383907 
1 1 1    8   46   20 o   14.885   4.4890   1.3991   1.3716   1.9507   1.8094  -0.3287   5.6678   13.713   5.0335   16.057   7.4343 -2.343747 8.977985 
1 1 1    8   46   21 o   20.196   4.3052   4.8518   1.3530   5.9505   1.7541   1.1459   5.9167   23.414   3.7458   16.978   7.7529 6.435860 8.610421 
1 1 1    8   46   22 o   14.628   4.0767   1.5936   1.3480   3.1334   1.9692  -1.7480   4.2731   16.080   5.2903   13.176   6.2041 2.904297 8.153398 
1 1 1    8   46   23 o   10.821   3.4992  -0.7264   1.2014  -0.2857   2.2364  -1.2380   2.5958   10.893   4.8993   10.749   4.9976 0.1446266 6.998460 
1 1 1    8   46   24 o   14.125   3.7686   2.2431   1.0230   2.3132   2.2395   2.1842   1.8831   14.357   5.5213   13.892   5.1306 0.4654055 7.537137 
1 1 1    8   46   25 o   10.525   3.4993  -1.5893   1.3434  -0.7434   2.4422  -2.6235   2.9860   10.697   4.9247   10.353   4.9728 0.3438349 6.998666 
1 1 1    8   47    0 o   14.510   5.4672   1.8063   2.1596   1.8063   2.1596  ?   ?    14.510   5.4672  ?   ?       ?      ? 
1 1 1    8   47    1 o   23.310   5.0628   6.1545   1.9627   8.5678   3.6434   3.3362   4.2547   27.257   6.7177   19.364   7.5763 7.893288 10.12561 
1 1 1    8   47    2 o   24.309   4.7394   6.5008   2.0214   11.376   3.7693   0.8632   4.3592   31.804   6.1453   16.814   7.2169 14.98978 9.478869 
1 1 1    8   47    3 o   34.572   4.5184   14.017   2.0641   18.076   3.8308   9.2744   4.4759   41.352   4.6319   27.791   7.7594 13.56137 9.036711 
1 1 1    8   47    4 o   23.717   3.9483   6.1049   0.6626   6.1286   0.7864   5.9781   4.2086   24.670   1.5939   22.763   7.7342 1.906984 7.896683 
1 1 1    8   47    5 o   16.962   3.7872   2.6593   0.6911   2.8477   0.8325   1.7388   4.0673   16.731   2.4879   17.193   7.1541 -0.4622517 7.574368 
1 1 1    8   47    6 o   12.694   3.7277   0.7575   0.7820   1.2104   0.9769  -1.0598   3.9199   11.081   3.7262   14.307   6.4575 -3.226322 7.455416 
1 1 1    8   47    7 o   20.228   4.2160   3.5708   0.8588   2.5375   1.0813   7.5571   4.1718   15.359   3.5826   25.097   7.6330 -9.738797 8.431960 
1 1 1    8   47    8 o   31.573   3.9532   11.050   1.0159   11.075   1.3025   10.961   4.6172   33.090   1.9682   30.057   7.6574 3.032263 7.906303 
1 1 1    8   47    9 o   28.686   4.0916   8.7944   1.0808   8.3804   1.4131   10.141   4.5957   28.680   2.4636   28.691   7.8036 -0.1156998E-01 8.183296 
1 1 1    8   47   10 o   15.634   4.0469   2.0401   0.9042   2.4146   1.1366   0.5837   4.4206   14.910   3.7998   16.358   7.1464 -1.448315 8.093797 
1 1 1    8   47   11 o   11.542   3.5617  -0.5056   1.0052   1.0506   1.3332  -5.2746   4.0858   11.318   4.2866   11.767   5.6893 -0.4498825 7.123424 
1 1 1    8   47   12 o   10.486   3.5424  -2.6893   1.2741  -0.7281   1.7910  -7.5233   4.4145   9.6262   4.3538   11.347   5.5891 -1.720493 7.084744 
1 1 1    8   47   13 o   37.449   3.7406   15.350   1.2182   15.105   1.6067   16.119   5.0381   38.544   2.0842   36.353   7.1850 2.191067 7.481155 
1 1 1    8   47   14 o   17.506   4.6895   2.7650   1.1415   1.8033   1.4961   5.8614   4.8169   13.268   4.6050   21.744   8.1705 -8.476397 9.378904 
1 1 1    8   47   15 o   12.648   3.8077  -0.2875   1.1605   1.6435   1.5206  -6.5096   4.8998   12.896   4.6259   12.401   6.0494 0.4949903 7.615413 
1 1 1    8   47   16 o   24.926   4.8394   6.3350   1.2841   4.2731   1.6773   13.068   5.4774   19.452   4.4119   30.400   8.6149 -10.94769 9.678896 
1 1 1    8   47   17 o   21.596   4.1792   5.6560   1.3393   7.0748   1.8401   1.8616   4.9213   25.835   3.5613   17.357   7.5618 8.478559 8.358433 
1 1 1    8   47   18 o   16.599   4.7901   2.5048   1.3784   2.2518   1.8278   3.2809   5.6064   14.436   5.0824   18.763   8.1211 -4.326450 9.580297 
1 1 1    8   47   19 o   21.566   4.8236   5.7313   1.4071   5.2623   1.9169   7.0257   5.2900   21.317   4.6261   21.814   8.4657 -0.4966908 9.647191 
1 1 1    8   47   20 o   13.215   4.2570   0.3453   1.3183  -0.0614   1.8248   1.4039   4.7493   10.295   4.5416   16.136   7.2014 -5.840148 8.513911 
1 1 1    8   47   21 o   11.778   4.1876  -2.7322   1.4449  -4.0182   1.9169   1.2042   5.8675   7.1089   3.5293   16.446   7.5953 -9.337233 8.375223 
1 1 1    8   47   22 o   16.491   4.8266   2.7383   1.2918   1.9354   1.6650   5.5173   5.7631   13.368   4.8361   19.615   8.3545 -6.246203 9.653247 
1 1 1    8   47   23 o   13.104   4.3406  -0.1530   1.6389  -0.6205   2.3839   0.8755   5.2439   10.731   4.9090   15.476   7.1599 -4.744975 8.681140 
1 1 1    8   47   24 o   14.711   3.3870   1.9754   0.9638   5.1794   2.1719  -0.5806   1.7326   20.191   5.3080   9.2298   4.2086 10.96166 6.774003 
1 1 1    8   48    0 o   26.129   4.1973   7.1670   2.1934   7.1670   2.1934  ?   ?    26.129   4.1973  ?   ?       ?      ? 
1 1 1    8   48    1 o   19.287   5.1164   3.6834   1.8971   4.2547   3.4376   2.9798   4.2332   19.809   6.9702   18.764   7.4918 1.044687 10.23287 
1 1 1    8   48    2 o   20.737   4.6437   4.6237   1.7048   7.0195   3.0044   1.4807   3.9414   24.758   6.0993   16.715   7.0040 8.043756 9.287467 
1 1 1    8   48    3 o   25.779   5.3078   7.7409   1.9546   6.5495   3.1949   9.6184   5.0350   23.745   6.5280   27.813   8.3710 -4.068651 10.61554 
1 1 1    8   48    4 o   17.966   3.9119   2.8944   0.5762   2.8047   0.6666   3.4652   4.2455   16.649   2.0020   19.282   7.5633 -2.633181 7.823736 
1 1 1    8   48    5 o   19.726   3.6924   4.5005   0.7259   5.1395   0.8817   1.5237   4.1073   22.540   1.9558   16.911   7.1211 5.628471 7.384748 
1 1 1    8   48    6 o   11.216   3.3986   0.0749   0.7485   1.0045   0.9339  -3.6772   3.7693   10.347   3.6338   12.085   5.7443 -1.737971 6.797159 
1 1 1    8   48    7 o   17.376   4.0151   2.7569   0.8637   3.2717   1.0445   0.2980   4.9889   17.842   2.9270   16.909   7.4778 0.9327965 8.030262 
1 1 1    8   48    8 o   38.375   3.1716   13.529   1.1145   11.538   1.4223   20.736   5.1487   33.718   2.1092   43.032   5.9824 -9.313976 6.343273 
1 1 1    8   48    9 o   14.999   4.0058   1.7687   0.9085   2.1873   1.1489   0.1874   4.3407   14.185   3.9214   15.813   6.9863 -1.628081 8.011571 
1 1 1    8   48   10 o   14.359   4.1185   1.4068   0.9393   1.5698   1.1950   0.8079   4.3899   12.370   4.1212   16.348   7.1319 -3.978686 8.237052 
1 1 1    8   48   11 o   22.513   4.5376   5.0144   1.1137   3.6680   1.4592   9.3542   4.7032   18.242   4.0997   26.783   8.0965 -8.541061 9.075247 
1 1 1    8   48   12 o   18.923   4.6019   3.4537   1.0420   2.6143   1.3332   6.4573   4.7708   15.349   4.2159   22.498   8.1815 -7.148898 9.203811 
1 1 1    8   48   13 o   12.296   3.8017  -0.3380   1.1131   1.2564   1.4438  -5.7047   4.8599   11.902   4.4731   12.691   6.1483 -0.7896929 7.603313 
1 1 1    8   48   14 o   16.131   4.5099   2.0810   1.1766   0.7649   1.6159   5.6064   4.3284   11.231   4.5702   21.031   7.7762 -9.799915 9.019752 
1 1 1    8   48   15 o   14.466   3.8802   0.9806   1.1257   2.7863   1.4316  -5.6648   5.2685   15.720   4.3879   13.212   6.4009 2.508345 7.760481 
1 1 1    8   48   16 o   14.670   3.9306   1.3400   1.1908   2.9522   1.6220  -3.1119   4.4790   16.096   4.7296   13.244   6.2792 2.852196 7.861104 
1 1 1    8   48   17 o   12.482   4.0226  -0.6524   1.3507   0.8079   1.8125  -4.9244   5.3023   11.626   4.8026   13.339   6.4545 -1.713123 8.045270 
1 1 1    8   48   18 o   13.038   4.0943  -0.0150   1.3248   1.3640   1.7541  -4.2701   5.4129   12.435   4.8648   13.641   6.5868 -1.205682 8.188538 
1 1 1    8   48   19 o   18.779   4.9446   3.2560   1.3519   0.5591   1.8125   11.173   5.3207   11.122   4.7091   26.436   8.6961 -15.31378 9.889289 
1 1 1    8   48   20 o   11.101   3.5246  -1.6126   1.2015   1.1213   1.5852 -10.1745   4.9643   11.534   4.5909   10.668   5.3493 0.8657522 7.049196 
1 1 1    8   48   21 o   9.0645   4.1914  -0.9708   1.7940  -0.9708   1.7940  ?   ?    9.0645   4.1914  ?   ?       ?      ? 
1 1 1    8   48   22 o   11.213   4.9405   0.2611   2.1504   0.2611   2.1504  ?   ?    11.213   4.9405  ?   ?       ?      ? 
1 1 1    8   48   23 o   23.028   5.2358   7.4411   1.6071   5.8890   2.1934   11.695   6.0119   21.720   5.1258   24.336   9.1312 -2.616306 10.47152 
1 1 1    8   49    0 o   25.093   4.0461   6.6263   2.0306   6.6263   2.0306  ?   ?    25.093   4.0461  ?   ?       ?      ? 
1 1 1    8   49    1 o   9.3390   4.3357  -1.4500   1.9446  -1.4500   1.9446  ?   ?    9.3390   4.3357  ?   ?       ?      ? 
1 1 1    8   49    2 o   19.503   5.0191   4.1084   1.7858   3.9967   3.3085   4.2394   3.8799   19.153   6.8282   19.854   7.3580 -0.7003689 10.03816 
1 1 1    8   49    3 o   24.102   5.2582   6.9198   1.9249   5.6003   3.3300   8.7275   4.5619   21.797   6.8586   26.408   7.9721 -4.611494 10.51641 
1 1 1    8   49    4 o   27.594   4.9673   9.0415   1.9065   7.8674   3.3331   10.611   4.4544   25.831   6.4617   29.358   7.5461 -3.527756 9.934607 
1 1 1    8   49    5 o   14.676   4.1421   1.4662   0.6885   1.1643   0.8172   3.0812   4.3715   10.649   3.4030   18.703   7.5531 -8.053541 8.284291 
1 1 1    8   49    6 o   13.482   3.2258   1.1270   0.7770   2.5498   0.9830  -4.2394   3.7079   15.402   3.2880   11.563   5.5508 3.839163 6.451523 
1 1 1    8   49    7 o   15.823   4.5339   1.7963   0.9244   1.3609   1.1274   3.7786   5.1333   11.695   4.0030   19.950   8.1365 -8.254717 9.067847 
1 1 1    8   49    8 o   20.599   4.2157   4.3915   0.9484   4.1656   1.2042   5.2285   4.4636   20.070   3.0000   21.127   7.8797 -1.056757 8.431480 
1 1 1    8   49    9 o   28.704   4.0099   7.8127   1.0774   6.1225   1.3855   13.723   4.8445   24.351   2.8447   33.057   7.4983 -8.705826 8.019821 
1 1 1    8   49   10 o   16.644   4.9271   1.5432   1.1133   0.0983   1.3763   7.6616   5.8276   9.4694   4.0595   23.818   8.9792 -14.34822 9.854245 
1 1 1    8   49   11 o   15.545   4.6799   1.4085   1.1619   0.3318   1.4961   5.1517   5.2009   10.203   4.2970   20.887   8.3152 -10.68480 9.359814 
1 1 1    8   49   12 o   20.269   4.8720   4.0596   1.1538   2.7126   1.4776   8.8596   5.2654   15.525   4.4990   25.013   8.6432 -9.488092 9.744044 
1 1 1    8   49   13 o   13.027   4.2090   0.0168   1.2486  -0.2826   1.7019   0.8417   4.6879   9.8148   4.3505   16.240   7.2066 -6.424757 8.417936 
1 1 1    8   49   14 o   16.019   4.5106   2.2732   1.2103   2.1166   1.6189   2.7371   4.7954   14.049   4.7969   17.989   7.6402 -3.939831 9.021197 
1 1 1    8   49   15 o   17.056   4.7769   2.7923   1.2483   1.9569   1.6435   5.4313   5.1917   13.614   4.8166   20.499   8.2507 -6.885098 9.553767 
1 1 1    8   49   16 o   17.201   4.7860   3.0343   1.2817   2.3839   1.6865   5.0934   5.3391   14.547   4.8960   19.856   8.2252 -5.309027 9.572074 
1 1 1    8   49   17 o   21.393   4.5145   5.8873   1.4281   6.4758   1.9999   4.4175   4.9951   23.840   4.3562   18.946   7.9086 4.893579 9.029034 
1 1 1    8   49   18 o   9.2807   3.3314  -4.6583   1.3312  -3.4068   1.8248  -8.0333   4.9213   7.2132   3.5526   11.348   5.6368 -4.134955 6.662889 
1 1 1    8   49   19 o   17.130   5.0303   1.5898   1.3462  -1.4008   1.7295   12.091   6.0733   8.4333   3.9640   25.827   9.2468 -17.39353 10.06067 
1 1 1    8   49   20 o   19.159   5.1845   4.5679   1.4890   3.1027   1.9845   8.9702   5.9627   15.935   5.3109   22.383   8.9057 -6.448329 10.36903 
1 1 1    8   49   21 o   13.536   5.3468   1.8924   2.1350   1.8924   2.1350  ?   ?    13.536   5.3468  ?   ?       ?      ? 
1 1 1    8   49   22 o   19.828   4.5882   4.7493   1.7848   4.7493   1.7848  ?   ?    19.828   4.5882  ?   ?       ?      ? 
1 1 1    8   50    0 o   12.675   5.1290   1.0107   2.0214   1.0107   2.0214  ?   ?    12.675   5.1290  ?   ?       ?      ? 
1 1 1    8   50    1 o   24.869   3.3353   6.4328   1.6589   6.4328   1.6589  ?   ?    24.869   3.3353  ?   ?       ?      ? 
1 1 1    8   50    2 o   23.635   5.4533   6.9068   2.0617   6.3898   3.6342   7.5848   4.7647   22.885   7.1578   24.384   8.2292 -1.498503 10.90659 
1 1 1    8   50    3 o   13.148   4.3753  -2.6095   1.9393  -3.4867   3.2379  -1.2995   4.8353   10.985   5.2524   15.312   6.9988 -4.326797 8.750517 
1 1 1    8   50    4 o   13.660   4.4309  -1.3564   1.9056  -0.7434   3.3116  -2.1873   4.4882   13.169   5.9400   14.151   6.5763 -0.9822445 8.861805 
1 1 1    8   50    5 o   10.644   3.5012  -0.3843   0.7756   0.2550   0.9554  -3.1427   4.1226   8.3967   3.4789   12.891   6.0770 -4.494269 7.002308 
1 1 1    8   50    6 o   12.906   3.7401   0.8833   0.7742   1.4346   0.9431  -1.6435   4.3223   11.653   3.6466   14.158   6.5310 -2.504614 7.480124 
1 1 1    8   50    7 o   10.293   3.4110  -2.9775   1.3039  -0.2181   1.9630  -8.4357   3.8830   10.671   4.7086   9.9156   4.9364 0.7556391 6.821938 
1 1 1    8   50    8 o   11.047   3.7948  -2.0966   1.2611  -2.1105   1.7572  -2.0613   4.4667   8.0716   3.8618   14.023   6.5337 -5.951565 7.589670 
1 1 1    8   50    9 o   19.818   4.7363   3.9432   1.0866   3.1580   1.3701   6.9519   5.2500   16.827   4.1025   22.810   8.5381 -5.982491 9.472556 
1 1 1    8   50   10 o   22.605   4.8179   5.2416   1.1182   4.1042   1.4008   9.7413   5.5419   19.344   3.7548   25.867   8.8741 -6.522623 9.635772 
1 1 1    8   50   11 o   15.785   4.6608   1.5340   1.2147   0.0922   1.6067   6.0027   4.9797   10.083   4.3555   21.488   8.2416 -11.40518 9.321689 
1 1 1    8   50   12 o   20.301   4.9948   4.4485   1.3176   3.5574   1.7203   7.3636   5.6279   17.607   4.7681   22.994   8.7783 -5.387249 9.989640 
1 1 1    8   50   13 o   10.760   3.7086  -2.7172   1.3806  -1.5698   1.9231  -5.6371   4.8937   8.9710   4.2089   12.548   6.1074 -3.577409 7.417198 
1 1 1    8   50   14 o   19.841   4.7737   4.7149   1.4187   4.7462   1.9046   4.6234   5.5603   20.147   4.7905   19.535   8.2586 0.6114693 9.547400 
1 1 1    8   50   15 o   14.858   4.5193   1.6394   1.2624   1.2503   1.6773   2.8232   5.1026   12.087   4.7503   17.628   7.6896 -5.540091 9.038566 
1 1 1    8   50   16 f   12.266   4.1318  -0.5706   1.2711  -0.3103   1.6435  -1.4592   5.6095   9.4645   4.2299   15.068   7.0991 -5.603944 8.263689 
1 1 1    8   50   17 o   21.321   4.8939   5.7687   1.3690   4.6848   1.8463   8.8781   5.2961   19.781   4.7249   22.862   8.5719 -3.081392 9.787888 
1 1 1    8   50   18 o   26.927   3.8846   7.9964   2.0920   7.9964   2.0920  ?   ?    26.927   3.8846  ?   ?       ?      ? 
1 1 1    8   50   19 o   16.194   5.1882   3.2471   1.8985   3.2471   1.8985  ?   ?    16.194   5.1882  ?   ?       ?      ? 
1 1 1    8   50   20 o   18.568   5.1980   4.3438   2.0060   4.3438   2.0060  ?   ?    18.568   5.1980  ?   ?       ?      ? 
1 1 1    8   50   21 o   16.130   5.4928   3.3454   2.1228   3.3454   2.1228  ?   ?    16.130   5.4928  ?   ?       ?      ? 
1 1 1    8   51    0 o   30.769   2.8504   9.7905   1.7541   9.7905   1.7541  ?   ?    30.769   2.8504  ?   ?       ?      ? 
1 1 1    8   51    1 o   11.392   4.9499   0.0829   2.0982   0.0829   2.0982  ?   ?    11.392   4.9499  ?   ?       ?      ? 
1 1 1    8   51    2 o   23.070   4.7996   6.0119   2.1412   6.0119   2.1412  ?   ?    23.070   4.7996  ?   ?       ?      ? 
1 1 1    8   51    3 o   14.187   4.5696  -1.1296   2.0552   0.2089   3.7632  -2.7402   4.5281   14.669   6.4898   13.705   6.4348 0.9640007 9.139169 
1 1 1    8   51    4 o   21.485   5.1673   5.6812   1.9666   7.2038   3.5328   3.7693   4.4360   23.952   6.9615   19.017   7.6381 4.934946 10.33457 
1 1 1    8   51    5 o   13.091   3.9189   0.9941   0.6391   1.0445   0.7434   0.6851   4.5558   10.070   3.2487   16.111   7.1327 -6.041512 7.837715 
1 1 1    8   51    6 o   11.410   3.8092  -1.6401   1.3202  -0.4301   1.8401  -4.7124   4.6725   10.027   4.4787   12.792   6.1630 -2.765079 7.618465 
1 1 1    8   51    7 o   11.750   3.9215  -1.3075   1.3470  -1.1090   1.9415  -1.7572   4.3991   9.5238   4.3872   13.977   6.5013 -4.452895 7.843063 
1 1 1    8   51    8 f   14.614   4.4434   1.0111   1.0168  -0.0983   1.2933   5.0903   4.7555   8.8406   3.8638   20.387   8.0029 -11.54646 8.886750 
1 1 1    8   51    9 o   16.658   4.6005   2.4618   1.0708   1.7265   1.3732   5.0657   4.8630   12.872   4.4172   20.444   8.0713 -7.571349 9.200967 
1 1 1    8   51   10 o   31.330   4.3356   10.618   1.2149   9.5109   1.5698   14.408   5.3729   30.343   2.5867   32.317   8.2765 -1.974358 8.671286 
1 1 1    8   51   11 o   14.192   4.6522   0.6625   1.1126   0.0338   1.3578   3.5144   6.1594   9.2167   3.9931   19.167   8.4039 -9.950002 9.304309 
1 1 1    8   51   12 o   19.585   4.7360   4.3884   1.3620   4.7677   1.7142   2.9215   6.6294   20.447   4.3248   18.723   8.4271 1.724133 9.472051 
1 1 1    8   51   13 o   19.815   4.6492   4.5532   1.2795   4.9121   1.5821   3.0351   6.6908   20.958   3.9197   18.672   8.4317 2.285238 9.298313 
1 1 1    8   51   14 o   22.045   4.7213   5.4767   1.2134   3.9598   1.6128   10.085   4.8998   18.472   4.4184   25.618   8.3451 -7.145205 9.442616 
1 1 1    8   51   15 o   11.362   3.8490  -0.3238   0.9615  -0.0891   1.1858  -1.3302   5.0842   8.3643   3.6773   14.359   6.7629 -5.994515 7.698040 
1 1 1    8   51   16 o   19.762   4.7899   5.0124   1.5005   5.2163   1.9968   4.3960   6.0365   20.843   4.8726   18.681   8.2481 2.161758 9.579817 
1 1 1    8   51   17 o   14.343   4.9856   2.3808   1.7541   2.3808   1.7541  ?   ?    14.343   4.9856  ?   ?       ?      ? 
1 1 1    8   51   18 o   20.072   4.9087   4.9459   1.9569   4.9459   1.9569  ?   ?    20.072   4.9087  ?   ?       ?      ? 
1 1 1    8   51   19 o   17.657   4.9402   3.8676   1.8125   3.8676   1.8125  ?   ?    17.657   4.9402  ?   ?       ?      ? 
1 1 1    8   51   20 o   14.148   5.2192   2.3992   1.9476   2.3992   1.9476  ?   ?    14.148   5.2192  ?   ?       ?      ? 
1 1 1    8   52    0 o   8.6111   4.0131  -1.2626   1.6865  -1.2626   1.6865  ?   ?    8.6111   4.0131  ?   ?       ?      ? 
1 1 1    8   52    1 o   20.851   5.4817   5.1487   2.3163   5.1487   2.3163  ?   ?    20.851   5.4817  ?   ?       ?      ? 
1 1 1    8   52    2 o   6.3538   3.0971  -2.1535   1.2749  -2.1535   1.2749  ?   ?    6.3538   3.0971  ?   ?       ?      ? 
1 1 1    8   52    3 o   20.106   5.6136   4.8004   2.2870   4.4698   3.8216   5.2931   5.6955   19.343   7.2757   20.869   8.5506 -1.526428 11.22719 
1 1 1    8   52    4 o   19.656   5.1796   3.3708   2.2520  -1.8739   4.3991   8.8719   4.6141   13.900   6.4793   25.411   8.0830 -11.51173 10.35929 
1 1 1    8   52    5 o   13.723   4.4712  -2.1617   2.1086   0.6328   3.6587  -5.9627   4.9766   14.771   6.4767   12.675   6.1658 2.095711 8.942323 
1 1 1    8   52    6 o   19.202   4.7008   3.1940   0.8235   2.3654   0.9677   7.9258   5.5265   14.720   3.3598   23.684   8.7809 -8.964547 9.401677 
1 1 1    8   52    7 o   12.013   3.8736  -2.0717   1.5456   0.7619   2.3163  -7.7537   4.6449   12.641   5.3364   11.385   5.6162 1.256175 7.747217 
1 1 1    8   52    8 o   11.309   3.8735  -1.9059   1.3305  -1.7664   1.8401  -2.2702   4.8046   8.5523   4.0406   14.065   6.6099 -5.512741 7.747081 
1 1 1    8   52    9 o   28.519   4.7369   9.3651   1.1629   8.5586   1.4500   12.632   5.8737   28.743   2.5223   28.295   9.1318 0.4477139 9.473721 
1 1 1    8   52   10 o   19.359   4.7046   4.0864   1.1109   3.4130   1.4008   6.6662   5.3668   17.327   4.1010   21.392   8.4686 -4.065641 9.409285 
1 1 1    8   52   11 o   18.960   4.8001   3.9269   1.2081   2.7003   1.5944   7.7629   4.9859   15.263   4.7345   22.657   8.3516 -7.393922 9.600223 
1 1 1    8   52   12 o   12.935   4.2067  -0.1527   1.4511   0.3379   2.0244  -1.3947   5.1241   11.266   4.8782   14.604   6.8548 -3.337476 8.413385 
1 1 1    8   52   13 o   22.218   4.7303   6.0846   1.2610   5.4774   1.6159   8.2422   5.7416   22.410   3.6052   22.027   8.7468 0.3833103 9.460641 
1 1 1    8   52   14 o   10.546   4.6752  -0.0461   1.9661  -0.0461   1.9661  ?   ?    10.546   4.6752  ?   ?       ?      ? 
1 1 1    8   52   15 o   22.238   5.0224   5.9689   2.1811   5.9689   2.1811  ?   ?    22.238   5.0224  ?   ?       ?      ? 
1 1 1    8   52   16 o   18.410   5.3204   3.7871   1.5319   1.1919   2.0152   12.012   6.3867   12.280   5.0680   24.540   9.3563 -12.25960 10.64073 
1 1 1    8   52   17 o   15.395   4.5194   2.4299   1.3885   2.4576   1.8893   2.3531   5.2378   14.420   5.1579   16.371   7.4227 -1.951177 9.038831 
1 1 1    8   52   18 o   19.894   5.4313   5.1179   2.2211   5.1179   2.2211  ?   ?    19.894   5.4313  ?   ?       ?      ? 
1 1 1    8   53    0 o   32.299   3.8425   11.194   2.4822   11.194   2.4822  ?   ?    32.299   3.8425  ?   ?       ?      ? 
1 1 1    8   53    1 o   6.8101   3.2752  -1.7572   1.3056  -1.7572   1.3056  ?   ?    6.8101   3.2752  ?   ?       ?      ? 
1 1 1    8   53    2 o   20.490   5.5361   5.0258   2.3224   5.0258   2.3224  ?   ?    20.490   5.5361  ?   ?       ?      ? 
1 1 1    8   53    3 o   17.357   5.5047   3.5574   2.1412   3.5574   2.1412  ?   ?    17.357   5.5047  ?   ?       ?      ? 
1 1 1    8   53    4 o   33.473   4.9722   14.446   2.2709   14.570   4.2916   14.306   4.8230   34.191   6.5102   32.756   7.5173 1.435345 9.944474 
1 1 1    8   53    5 o   12.974   4.3462  -3.2671   2.1959  -0.8940   3.9475  -6.2423   4.9490   13.653   6.2753   12.295   6.0150 1.357605 8.692483 
1 1 1    8   53    6 o   19.251   4.7674   3.3574   0.7851   2.6511   0.9001   8.1807   6.1471   15.660   2.9812   22.842   9.0568 -7.182470 9.534818 
1 1 1    8   53    7 o   11.917   4.0478  -1.6581   1.4907  -1.1489   2.0828  -2.9399   5.2439   9.7507   4.5116   14.083   6.7220 -4.332298 8.095652 
1 1 1    8   53    8 f   20.338   3.4490   5.2645   1.0925   7.7660   1.4070  -3.4253   4.8875   27.326   2.5744   13.349   6.3996 13.97777 6.897994 
1 1 1    8   53    9 o   10.209   4.5425  -0.2243   1.8770  -0.2243   1.8770  ?   ?    10.209   4.5425  ?   ?       ?      ? 
1 1 1    8   53   10 o   17.524   4.5699   3.4348   1.1633   2.7371   1.5514   5.5265   4.6510   15.283   4.6560   19.765   7.8649 -4.482486 9.139778 
1 1 1    8   53   11 o   14.326   4.4134   1.5452   1.1627   0.8294   1.5268   3.8308   4.8753   10.879   4.4373   17.772   7.6303 -6.892138 8.826710 
1 1 1    8   53   12 o   12.756   3.8179   1.0499   1.1026   1.2872   1.6712   0.5898   3.2410   12.018   4.7357   13.495   5.9899 -1.477395 7.635834 
1 1 1    8   53   13 o   18.250   4.6881   3.9943   1.4368   4.2854   1.9077   3.1058   5.8214   18.787   4.9913   17.713   7.9373 1.073784 9.376229 
1 1 1    8   53   14 f   11.516   4.7873   0.9093   1.8186   0.9093   1.8186  ?   ?    11.516   4.7873  ?   ?       ?      ? 
1 1 1    8   53   15 o   14.123   4.9545   2.3439   1.7357   2.3439   1.7357  ?   ?    14.123   4.9545  ?   ?       ?      ? 
1 1 1    8   53   16 o   26.308   3.5674   7.6401   1.8770   7.6401   1.8770  ?   ?    26.308   3.5674  ?   ?       ?      ? 
1 1 1    8   53   17 o   18.926   4.9978   4.5343   1.9200   4.5343   1.9200  ?   ?    18.926   4.9978  ?   ?       ?      ? 
1 1 1    8   54    0 o   8.1249   3.8739  -1.8248   1.7295  -1.8248   1.7295  ?   ?    8.1249   3.8739  ?   ?       ?      ? 
1 1 1    8   54    1 o   21.929   4.7566   5.6095   2.0275   5.6095   2.0275  ?   ?    21.929   4.7566  ?   ?       ?      ? 
1 1 1    8   54    2 o   24.100   4.8358   6.7707   2.2487   6.7707   2.2487  ?   ?    24.100   4.8358  ?   ?       ?      ? 
1 1 1    8   54    3 o   22.782   5.2773   6.2362   2.3593   6.2362   2.3593  ?   ?    22.782   5.2773  ?   ?       ?      ? 
1 1 1    8   54    4 o   33.771   5.3572   15.623   2.4896   14.847   4.7401   16.481   5.2439   33.153   7.3435   34.388   7.8020 -1.234962 10.71433 
1 1 1    8   54    5 o   17.351   5.1221   2.9653   2.0355   0.9247   3.4929   5.8153   4.8783   14.381   6.3168   20.322   8.0648 -5.941633 10.24417 
1 1 1    8   54    6 o   14.060   4.3916   0.1689   1.7915  -2.1965   3.5420   2.5897   3.6250   11.912   5.6206   16.207   6.7494 -4.295036 8.783240 
1 1 1    8   54    7 o   12.480   3.8912   0.6435   0.9090   1.0875   1.1151  -1.3148   4.9183   10.675   3.9470   14.285   6.7073 -3.610518 7.782434 
1 1 1    8   54    8 o   15.775   4.7616   1.8951   1.1413   0.2703   1.4438   8.0241   5.4467   9.7092   4.1600   21.840   8.5666 -12.13113 9.523254 
1 1 1    8   54    9 o   25.091   3.1344   6.7369   1.5729   6.7369   1.5729  ?   ?    25.091   3.1344  ?   ?       ?      ? 
1 1 1    8   54   10 f   10.911   4.5033   0.7496   1.5913   0.7496   1.5913  ?   ?    10.911   4.5033  ?   ?       ?      ? 
1 1 1    8   54   11 o   9.0992   4.2714  -1.4500   1.9907  -1.4500   1.9907  ?   ?    9.0992   4.2714  ?   ?       ?      ? 
1 1 1    8   54   12 o   13.643   3.5358   1.2637   1.1146   3.8185   2.0029  -1.9415   2.5129   17.401   5.2883   9.8857   4.6947 7.515325 7.071509 
1 1 1    8   54   13 o   13.988   3.3821   2.1096   0.8882   3.5328   1.7388   0.6236   1.8155   16.943   4.8707   11.032   4.6938 5.911294 6.764266 
1 1 1    8   54   14 o   9.9669   4.7520  -2.0337   2.6020  -2.0337   2.6020  ?   ?    9.9669   4.7520  ?   ?       ?      ? 
1 1 1    8   54   15 o   22.412   5.1435   6.3406   2.2579   6.3406   2.2579  ?   ?    22.412   5.1435  ?   ?       ?      ? 
1 1 1    8   55    0 o   22.528   5.0426   6.1041   2.2149   6.1041   2.2149  ?   ?    22.528   5.0426  ?   ?       ?      ? 
1 1 1    8   55    1 o   18.756   5.4248   4.3745   2.1504   4.3745   2.1504  ?   ?    18.756   5.4248  ?   ?       ?      ? 
1 1 1    8   55    2 o   16.988   5.4290   3.5666   2.0797   3.5666   2.0797  ?   ?    16.988   5.4290  ?   ?       ?      ? 
1 1 1    8   55    3 o   22.966   4.5629   6.1839   2.0214   6.1839   2.0214  ?   ?    22.966   4.5629  ?   ?       ?      ? 
1 1 1    8   55    4 o   9.0219   4.2368  -1.4592   1.9661  -1.4592   1.9661  ?   ?    9.0219   4.2368  ?   ?       ?      ? 
1 1 1    8   55    5 o   15.295   6.9695   0.0000   0.0000  ?   ?    0.8202   4.7339  ?   ?    15.295   6.9695      ?      ? 
1 1 1    8   55    6 o   23.115   7.6118   7.9657   4.0765   7.9657   4.0765  ?   ?    23.115   7.6118  ?   ?       ?      ? 
1 1 1    8   55    7 o   11.155   3.0198   0.7361   0.6953   1.6251   0.9677  -1.5329   2.4699   12.087   3.6763   10.224   4.7918 1.863183 6.039516 
1 1 1    8   55    8 o   25.186   4.5809   8.6378   1.2583   8.8504   1.5974   7.8490   5.9259   28.972   2.7569   21.399   8.7372 7.572775 9.161800 
1 1 1    8   55    9 o   13.235   5.3747   1.6159   2.2303   1.6159   2.2303  ?   ?    13.235   5.3747  ?   ?       ?      ? 
1 1 1    8   55   10 o   9.4085   4.4427  -1.6865   2.2211  -1.6865   2.2211  ?   ?    9.4085   4.4427  ?   ?       ?      ? 
1 1 1    8   55   11 o   15.239   6.2130   2.5989   2.9921   2.5989   2.9921  ?   ?    15.239   6.2130  ?   ?       ?      ? 
1 1 1    8   55   12 o   12.794   5.9194  -0.4393   3.5850  -0.4393   3.5850  ?   ?    12.794   5.9194  ?   ?       ?      ? 
1 1 1    8   55   13 o   13.204   4.0733   1.2719   1.1687   3.2133   3.8062   0.4116   1.6865   16.060   6.8132   10.347   4.4661 5.712426 8.146514 
1 1 1    8   56    0 o   19.889   6.1682   5.1855   2.7064   5.1855   2.7064  ?   ?    19.889   6.1682  ?   ?       ?      ? 
1 1 1    8   56    1 o   13.468   5.0010   1.9323   1.7940   1.9323   1.7940  ?   ?    13.468   5.0010  ?   ?       ?      ? 
1 1 1    8   56    2 o   16.105   4.9390   3.1212   1.7418   3.1212   1.7418  ?   ?    16.105   4.9390  ?   ?       ?      ? 
1 1 1    8   56    3 o   11.139   4.8729   0.2642   2.0613   0.2642   2.0613  ?   ?    11.139   4.8729  ?   ?       ?      ? 
1 1 1    8   56    4 o   33.527   4.5906   12.995   3.0781   12.995   3.0781  ?   ?    33.527   4.5906  ?   ?       ?      ? 
1 1 1    8   56    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   56    6 o   15.574   6.5580   2.5866   3.4836   2.5866   3.4836  ?   ?    15.574   6.5580  ?   ?       ?      ? 
1 1 1    8   56    7 o   12.001   3.8967  -0.2918   1.4179  -0.7281   3.7601  -0.0276   2.2764   12.891   6.0018   11.111   4.9715 1.780394 7.793376 
1 1 1    8   56    8 o   11.094   3.7341  -1.6448   1.4568  -2.1688   2.3931  -0.8294   3.7233   9.4342   4.5121   12.753   5.9511 -3.319218 7.468214 
1 1 1    8   56    9 o   21.004   4.1251   5.1333   1.6712   5.1333   1.6712  ?   ?    21.004   4.1251  ?   ?       ?      ? 
1 1 1    8   56   10 o   13.764   5.4120   2.0797   2.1780   2.0797   2.1780  ?   ?    13.764   5.4120  ?   ?       ?      ? 
1 1 1    8   56   11 o   12.860   5.1506   1.6927   2.0091   1.6927   2.0091  ?   ?    12.860   5.1506  ?   ?       ?      ? 
1 1 1    8   57    0 o   15.193   5.7489   2.7648   2.3962   2.7648   2.3962  ?   ?    15.193   5.7489  ?   ?       ?      ? 
1 1 1    8   57    1 o   16.607   5.5717   3.5205   2.1842   3.5205   2.1842  ?   ?    16.607   5.5717  ?   ?       ?      ? 
1 1 1    8   57    2 o   6.1119   3.0899  -5.6986   1.8463  -5.6986   1.8463  ?   ?    6.1119   3.0899  ?   ?       ?      ? 
1 1 1    8   57    3 o   14.724   5.5296   2.5498   2.2057   2.5498   2.2057  ?   ?    14.724   5.5296  ?   ?       ?      ? 
1 1 1    8   57    4 f   14.544   5.6837   2.3962   2.3931   2.3962   2.3931  ?   ?    14.544   5.6837  ?   ?       ?      ? 
1 1 1    8   57    5 o   13.533   5.6707   1.6067   2.5835   1.6067   2.5835  ?   ?    13.533   5.6707  ?   ?       ?      ? 
1 1 1    8   57    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   57    7 o   21.455   7.6883   7.7015   4.1994   7.7015   4.1994  ?   ?    21.455   7.6883  ?   ?       ?      ? 
1 1 1    8   57    8 o   12.914   5.3593   0.0000   0.0000  ?   ?    1.5514   2.2733  ?   ?    12.914   5.3593      ?      ? 
1 1 1    8   58    0 o   13.032   5.5434   1.3793   2.5313   1.3793   2.5313  ?   ?    13.032   5.5434  ?   ?       ?      ? 
1 1 1    8   58    1 o   9.0438   4.2375  -1.1643   1.9261  -1.1643   1.9261  ?   ?    9.0438   4.2375  ?   ?       ?      ? 
1 1 1    8   58    2 o   9.6881   4.4047  -0.3963   1.8678  -0.3963   1.8678  ?   ?    9.6881   4.4047  ?   ?       ?      ? 
1 1 1    9    0    0 o  203.950   2.9204  416.283   11.907  416.283   11.907  416.283   11.907  203.950   2.9204  203.950   2.9204 0.000000 0.000000 
1 1 1    9    0    1 o  505.910   8.3821  2564.98   84.759  2564.98   84.759  2564.98   84.759  505.910   8.3821  505.910   8.3821 0.000000 0.000000 
1 1 1    9    0    2 o  367.996   4.7822  1355.45   35.184  1355.45   35.184  1355.45   35.184  367.996   4.7822  367.996   4.7822 0.000000 0.000000 
1 1 1    9    0    3 o  180.304   2.7735  325.368   9.9963  325.368   9.9963  325.368   9.9963  180.304   2.7735  180.304   2.7735 0.000000 0.000000 
1 1 1    9    0    4 o  343.509   4.4186  1180.93   30.345  1180.93   30.345  1180.93   30.345  343.509   4.4186  343.509   4.4186 0.000000 0.000000 
1 1 1    9    0    5 o  364.813   4.4169  1331.84   32.216  1331.84   32.216  1331.84   32.216  364.813   4.4169  364.813   4.4169 0.000000 0.000000 
1 1 1    9    0    6 o  355.582   4.5148  1265.34   32.096  1265.34   32.096  1265.34   32.096  355.582   4.5148  355.582   4.5148 0.000000 0.000000 
1 1 1    9    0    7 o  518.499   8.9577  2693.65   92.830  2693.65   92.830  2693.65   92.830  518.499   8.9577  518.499   8.9577 0.000000 0.000000 
1 1 1    9    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   11 o  171.247   2.5818  293.486   8.8381  293.486   8.8381  293.486   8.8381  171.247   2.5818  171.247   2.5818 0.000000 0.000000 
1 1 1    9    0   12 o  139.043   2.1553  193.487   5.9904  193.487   5.9904  193.487   5.9904  139.043   2.1553  139.043   2.1553 0.000000 0.000000 
1 1 1    9    0   13 o  161.872   2.3924  262.235   7.7414  262.235   7.7414  262.235   7.7414  161.872   2.3924  161.872   2.3924 0.000000 0.000000 
1 1 1    9    0   14 o   24.221   2.1304   6.0027   1.0168   6.0027   1.0168   6.0027   1.0168   24.221   2.1304   24.221   2.1304 0.000000 0.000000 
1 1 1    9    0   15 o   25.932   2.0202   6.8475   1.0353   6.8475   1.0353   6.8475   1.0353   25.932   2.0202   25.932   2.0202 0.000000 0.000000 
1 1 1    9    0   16 o   82.986   1.9105   68.988   3.1672   68.988   3.1672   68.988   3.1672   82.986   1.9105   82.986   1.9105 0.000000 0.000000 
1 1 1    9    0   17 o   7.4762   4.1000   0.7895   0.8663   0.7895   0.8663   0.7895   0.8663   7.4762   4.1000   7.4762   4.1000 0.000000 0.000000 
1 1 1    9    0   18 o  102.424   1.9181  105.041   3.9260  105.041   3.9260  105.041   3.9260  102.424   1.9181  102.424   1.9181 0.000000 0.000000 
1 1 1    9    0   19 o  257.746   3.3164  665.192   17.090  665.192   17.090  665.192   17.090  257.746   3.3164  257.746   3.3164 0.000000 0.000000 
1 1 1    9    0   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   21 o   23.668   3.0815   5.8859   1.4193   5.8859   1.4193   5.8859   1.4193   23.668   3.0815   23.668   3.0815 0.000000 0.000000 
1 1 1    9    0   22 o  176.692   2.6031  312.600   9.1945  312.600   9.1945  312.600   9.1945  176.692   2.6031  176.692   2.6031 0.000000 0.000000 
1 1 1    9    0   23 f  122.116   2.2936  149.364   5.5972  149.364   5.5972  149.364   5.5972  122.116   2.2936  122.116   2.2936 0.000000 0.000000 
1 1 1    9    0   24 o   92.760   1.6936   86.163   3.1396   86.163   3.1396   86.163   3.1396   92.760   1.6936   92.760   1.6936 0.000000 0.000000 
1 1 1    9    0   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   26 o   43.938   2.0122   19.446   1.7603   19.446   1.7603   19.446   1.7603   43.938   2.0122   43.938   2.0122 0.000000 0.000000 
1 1 1    9    0   27 o  123.031   2.3816  151.812   5.8552  151.812   5.8552  151.812   5.8552  123.031   2.3816  123.031   2.3816 0.000000 0.000000 
1 1 1    9    0   28 o   55.880   2.0151   31.396   2.2456   31.396   2.2456   31.396   2.2456   55.880   2.0151   55.880   2.0151 0.000000 0.000000 
1 1 1    9    0   29 o   15.400   5.2320   3.0935   1.4408   3.0935   1.4408   3.0935   1.4408   15.400   5.2320   15.400   5.2320 0.000000 0.000000 
1 1 1    9    0   30 o  121.637   1.9736  148.399   4.7985  148.399   4.7985  148.399   4.7985  121.637   1.9736  121.637   1.9736 0.000000 0.000000 
1 1 1    9    0   31 o  123.416   2.2556  152.970   5.5634  152.970   5.5634  152.970   5.5634  123.416   2.2556  123.416   2.2556 0.000000 0.000000 
1 1 1    9    0   32 o   56.766   1.7789   32.397   2.0152   32.397   2.0152   32.397   2.0152   56.766   1.7789   56.766   1.7789 0.000000 0.000000 
1 1 1    9    0   33 o   75.823   2.2285   57.916   3.3731   57.916   3.3731   57.916   3.3731   75.823   2.2285   75.823   2.2285 0.000000 0.000000 
1 1 1    9    0   34 o   9.6564   5.2898   1.3793   1.4408   1.3793   1.4408   1.3793   1.4408   9.6564   5.2898   9.6564   5.2898 0.000000 0.000000 
1 1 1    9    0   35 o   72.214   2.1161   52.614   3.0505   52.614   3.0505   52.614   3.0505   72.214   2.1161   72.214   2.1161 0.000000 0.000000 
1 1 1    9    0   36 o   13.706   5.6359   2.7310   1.5206   2.7310   1.5206   2.7310   1.5206   13.706   5.6359   13.706   5.6359 0.000000 0.000000 
1 1 1    9    0   37 o   8.1421   5.1552   0.4731   1.7603   0.4731   1.7603   0.4731   1.7603   8.1421   5.1552   8.1421   5.1552 0.000000 0.000000 
1 1 1    9    0   38 o   14.497   5.5979   3.0106   1.5329   3.0106   1.5329   3.0106   1.5329   14.497   5.5979   14.497   5.5979 0.000000 0.000000 
1 1 1    9    0   39 o   45.716   2.9035   21.624   2.6327   21.624   2.6327   21.624   2.6327   45.716   2.9035   45.716   2.9035 0.000000 0.000000 
1 1 1    9    0   40 o   23.552   4.3720   6.3314   1.8586   6.3314   1.8586   6.3314   1.8586   23.552   4.3720   23.552   4.3720 0.000000 0.000000 
1 1 1    9    0   41 o   31.524   3.6137   10.752   2.2272   10.752   2.2272   10.752   2.2272   31.524   3.6137   31.524   3.6137 0.000000 0.000000 
1 1 1    9    0   42 f   12.677   7.3874   2.9123   3.0413   2.9123   3.0413   2.9123   3.0413   12.677   7.3874   12.677   7.3874 0.000000 0.000000 
1 1 1    9    1    0 o  152.373   1.7543  230.646   3.7414  213.688   6.7768  251.548   8.3528  146.165   2.3182  158.581   2.6336 -12.41557 3.508547 
1 1 1    9    1    1 o  215.337   2.1329  454.350   6.3414  389.692   10.890  544.487   15.182  197.378   2.7587  233.296   3.2538 -35.91794 4.265864 
1 1 1    9    1    2 o  287.983   2.6587  828.765   10.816  788.281   20.871  872.312   22.450  280.694   3.7178  295.273   3.8016 -14.57901 5.317331 
1 1 1    9    1    3 o  298.132   2.6849  888.141   11.307  835.795   21.833  944.375   23.455  289.032   3.7769  307.232   3.8171 -18.19971 5.369813 
1 1 1    9    1    4 o  217.758   2.1775  474.184   6.7034  483.594   13.683  465.147   13.142  219.875   3.1115  215.642   3.0472 4.233170 4.355064 
1 1 1    9    1    5 o  139.655   1.5883  193.801   3.1154  229.595   6.7768  163.344   5.7661  151.513   2.2364  127.797   2.2560 23.71616 3.176609 
1 1 1    9    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1    7 f  445.786   3.9098  1986.05   24.606  2072.75   51.487  1906.70   47.131  455.083   5.6568  436.490   5.3988 18.59244 7.819664 
1 1 1    9    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   11 o  127.523   1.5046  160.890   2.6776  182.108   6.0979  144.279   4.7739  134.937   2.2595  120.109   1.9873 14.82773 3.009145 
1 1 1    9    1   12 o  329.887   3.0493  1088.36   14.218  1134.55   29.162  1044.41   27.746  336.712   4.3305  323.062   4.2943 13.65012 6.098669 
1 1 1    9    1   13 o   55.359   1.1423   30.647   0.8756   21.909   1.6251   40.854   1.8985   46.804   1.7361   63.914   1.4852 -17.10995 2.284661 
1 1 1    9    1   14 o   66.528   1.0906   44.103   1.0225   40.664   1.9200   48.021   2.1873   63.764   1.5055   69.292   1.5783 -5.528336 2.181206 
1 1 1    9    1   15 o   68.566   1.2132   46.353   1.1419   66.254   2.6296   31.079   2.0183   81.389   1.6155   55.742   1.8104 25.64644 2.426368 
1 1 1    9    1   16 o   76.457   1.2925   58.511   1.3955   57.231   2.8570   59.732   2.7279   75.638   1.8886   77.275   1.7651 -1.636452 2.584997 
1 1 1    9    1   17 o   77.921   1.2245   60.077   1.3231   55.185   2.3224   66.555   3.0751   74.277   1.5634   81.565   1.8851 -7.288116 2.448987 
1 1 1    9    1   18 o  237.295   2.3325  563.859   7.8268  561.226   15.511  566.541   15.799  236.738   3.2759  237.852   3.3212 -1.113678 4.664985 
1 1 1    9    1   19 o   89.480   1.3019   79.688   1.6396   71.559   3.0505   89.134   3.5451   84.573   1.8035   94.387   1.8780 -9.813988 2.603703 
1 1 1    9    1   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   21 o  203.157   2.0204  413.254   5.8045  413.856   11.566  412.646   11.652  203.307   2.8445  203.007   2.8699 0.2998047 4.040707 
1 1 1    9    1   22 o   66.029   1.3113   43.615   1.2238   41.497   2.4054   45.810   2.4914   64.397   1.8676   67.661   1.8411 -3.264557 2.622509 
1 1 1    9    1   23 o   78.453   1.3125   61.754   1.4409   63.606   2.6880   59.615   3.1058   79.729   1.6857   77.178   2.0121 2.551445 2.624913 
1 1 1    9    1   24 o   74.284   1.3559   54.542   1.4084   45.459   2.5283   65.965   3.1795   67.392   1.8758   81.177   1.9584 -13.78520 2.711810 
1 1 1    9    1   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   26 o   77.758   1.1781   60.283   1.2782   63.314   2.8662   57.843   2.3071   79.506   1.8025   76.011   1.5176 3.494957 2.356284 
1 1 1    9    1   27 o   91.551   1.3174   84.081   1.6977   82.588   3.5727   85.432   3.2348   90.764   1.9681   92.338   1.7516 -1.573914 2.634719 
1 1 1    9    1   28 o   81.255   1.3234   66.226   1.5192   67.160   2.9768   65.252   3.1027   81.847   1.8185   80.664   1.9232 1.182976 2.646839 
1 1 1    9    1   29 o   29.399   1.9919   8.7425   0.8225   7.5110   1.6343   9.9901   1.6558   27.292   2.9941   31.505   2.6278 -4.213541 3.983740 
1 1 1    9    1   30 o   49.174   1.4666   24.508   0.9994   18.128   1.9292   31.365   2.0736   42.453   2.2722   55.895   1.8549 -13.44291 2.933175 
1 1 1    9    1   31 o   57.623   1.3575   33.196   1.1004   38.532   2.3685   28.567   2.0552   61.927   1.9123   53.319   1.9272 8.608067 2.715016 
1 1 1    9    1   32 o  102.313   1.3945  105.242   2.0152  113.630   4.1441   97.302   3.9229  106.285   1.9495   98.340   1.9946 7.945580 2.789090 
1 1 1    9    1   33 o   15.596   3.5004   2.3981   0.8549   3.6434   2.0767   1.5268   1.4531   18.361   5.3377   12.831   4.5300 5.529850 7.000829 
1 1 1    9    1   34 o   18.830   2.6936   3.7812   0.7035   2.7832   1.3978   4.7923   1.4162   16.047   4.2765   21.614   3.2762 -5.566580 5.387182 
1 1 1    9    1   35 o   31.422   2.3442   10.418   0.9899   11.778   1.7664   8.6845   2.2518   33.994   2.5981   28.850   3.9026 5.143723 4.688317 
1 1 1    9    1   36 o   9.8741   3.0795  -0.4423   0.8560   0.3133   1.7480  -1.1674   1.6773   10.957   4.6311   8.7912   4.0604 2.165744 6.159060 
1 1 1    9    1   37 o   30.799   2.4028   9.9184   1.0452   9.4740   2.0122   10.399   2.1750   30.104   3.3420   31.493   3.4531 -1.388699 4.805506 
1 1 1    9    1   38 o   21.237   2.8284   4.9609   0.8254   3.7079   1.5974   6.3007   1.7080   18.081   4.4432   24.392   3.5012 -6.311110 5.656852 
1 1 1    9    1   39 o   36.275   2.4626   14.007   1.2596   15.716   2.6296   12.435   2.4177   38.435   3.4208   34.114   3.5435 4.321053 4.925281 
1 1 1    9    1   40 f   19.404   3.3243   4.0743   0.9104   1.7971   1.4592   7.8520   2.4207   12.924   4.5419   25.884   4.8553 -12.96013 6.648510 
1 1 1    9    1   41 o   53.545   1.7593   30.119   1.3068   27.516   2.8355   32.345   2.4238   51.116   2.7735   55.974   2.1651 -4.858234 3.518544 
1 1 1    9    1   42 o   16.994   4.9637   3.7488   1.9049   3.1058   3.3946   4.5711   4.3407   16.064   6.5948   17.925   7.4203 -1.861105 9.927324 
1 1 1    9    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2    1 o  490.146   5.9591  2408.83   41.305  2421.03   82.280  2396.53   82.941  491.400   8.3720  488.892   8.4825 2.508820 11.91824 
1 1 1    9    2    2 o  486.678   5.9256  2365.67   40.622  2200.86   76.063  2554.57   87.183  468.591   8.1161  504.766   8.6360 -36.17508 11.85125 
1 1 1    9    2    3 o  155.091   1.6466  236.327   3.5201  209.160   6.0457  274.191   8.4265  144.613   2.0903  165.570   2.5447 -20.95627 3.293148 
1 1 1    9    2    4 o  207.973   2.0183  431.893   5.9256  410.560   11.330  455.285   12.423  202.599   2.7961  213.347   2.9115 -10.74789 4.036670 
1 1 1    9    2    5 o  424.143   3.7139  1792.25   22.103  1912.69   48.519  1691.48   40.596  437.153   5.5494  411.134   4.9371 26.01932 7.427759 
1 1 1    9    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2    7 f  525.631   5.5784  2729.89   38.962  2953.07  100.187  2587.86   63.756  542.814   9.2285  508.448   6.2697 34.36621 11.15680 
1 1 1    9    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   12 o  330.187   2.9974  1083.25   13.888  982.016   25.372  1205.68   30.686  313.273   4.0494  347.100   4.4204 -33.82663 5.994796 
1 1 1    9    2   13 o  187.206   1.9004  350.539   5.0304  360.797   10.184  340.525   9.9410  189.913   2.6811  184.500   2.6940 5.412750 3.800841 
1 1 1    9    2   14 o   86.197   1.2341   70.938   1.4419   52.553   2.3593   99.834   3.7079   72.487   1.6274   99.907   1.8557 -27.41909 2.468184 
1 1 1    9    2   15 o  166.975   1.7969  278.922   4.2427  280.737   8.5801  277.146   8.3927  167.512   2.5610  166.438   2.5213 1.073608 3.593839 
1 1 1    9    2   16 o   74.350   1.1598   55.505   1.2123   51.127   2.5006   59.624   2.3531   71.493   1.7489   77.208   1.5239 -5.715446 2.319650 
1 1 1    9    2   17 o  388.474   3.5914  1513.16   19.725  1464.28   38.809  1563.69   40.114  382.096   5.0784  394.852   5.0796 -12.75653 7.182802 
1 1 1    9    2   18 f  225.326   2.3486  507.879   7.4152  515.647   16.171  501.301   13.695  226.891   3.5636  223.761   3.0602 3.130081 4.697222 
1 1 1    9    2   19 o  145.460   1.5985  211.171   3.2780  237.226   6.9181  187.708   6.2300  153.964   2.2467  136.955   2.2745 17.00967 3.196993 
1 1 1    9    2   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   21 o  272.661   2.5512  744.956   9.8367  744.293   19.519  745.629   19.830  272.542   3.5810  272.779   3.6348 -0.2362671 5.102458 
1 1 1    9    2   22 o   66.235   1.1718   43.945   1.0958   46.148   2.1688   41.696   2.2149   67.916   1.5967   64.555   1.7155 3.360954 2.343611 
1 1 1    9    2   23 o   22.487   2.1974   5.0589   0.6715   5.1179   1.6097   5.0166   1.1520   22.592   3.5626   22.382   2.5735 0.2103653 4.394869 
1 1 1    9    2   24 o  104.981   1.5061  110.475   2.2308  100.513   4.4175  120.637   4.5066  100.190   2.2046  109.772   2.0527 -9.582352 3.012284 
1 1 1    9    2   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   26 o  185.600   1.9306  345.536   5.0562  340.132   9.6922  351.430   10.571  184.108   2.6322  187.092   2.8250 -2.983887 3.861240 
1 1 1    9    2   27 o  146.890   1.5558  215.779   3.2192  229.878   6.8936  203.428   6.0395  151.361   2.2772  142.419   2.1203 8.941864 3.111506 
1 1 1    9    2   28 o  115.862   1.4322  133.587   2.3256  120.680   4.2209  149.425   5.1794  109.697   1.9239  122.026   2.1222 -12.32928 2.864488 
1 1 1    9    2   29 o   27.735   1.9200   8.1388   0.7007   10.632   1.3179   5.3084   1.4961   32.544   2.0248   22.925   3.2629 9.618938 3.840082 
1 1 1    9    2   30 o   50.291   1.3745   25.261   0.9682   27.153   2.1473   23.707   1.7633   51.983   2.0654   48.599   1.8142 3.384396 2.749032 
1 1 1    9    2   31 o  120.257   1.5010  145.461   2.5503  145.914   5.2378  145.032   4.9705  120.422   2.1748  120.093   2.0694 0.3293915 3.002020 
1 1 1    9    2   32 o   20.125   2.2206   4.0794   0.6274   4.7186   1.3824   3.5482   1.1489   21.551   3.2073   18.700   3.0720 2.850763 4.441230 
1 1 1    9    2   33 o   60.063   1.3932   36.340   1.1830   36.978   2.4146   35.727   2.3194   60.574   1.9931   59.552   1.9473 1.022480 2.786483 
1 1 1    9    2   34 o   44.763   1.6494   20.620   1.0152   23.255   1.8831   17.538   2.2026   48.000   1.9616   41.526   2.6521 6.474190 3.298712 
1 1 1    9    2   35 o   90.648   1.6003   82.574   2.0088   76.778   3.5236   90.258   4.6725   87.115   2.0224   94.180   2.4806 -7.064110 3.200549 
1 1 1    9    2   36 o   10.947   3.1049   0.4899   0.7802  -0.5898   1.7019   1.4039   1.4408   9.5449   4.2840   12.349   4.4955 -2.803671 6.209897 
1 1 1    9    2   37 o   23.024   2.8189   5.5781   0.8994   1.2995   1.4961   12.027   2.2548   12.125   4.5540   33.923   3.3235 -21.79844 5.637725 
1 1 1    9    2   38 o   46.722   1.7913   22.838   1.1559   18.684   2.4177   26.643   2.2149   42.403   2.8508   51.042   2.1697 -8.638985 3.582574 
1 1 1    9    2   39 o   50.794   1.6598   26.377   1.1802   29.202   2.6388   24.091   2.1350   53.148   2.4826   48.441   2.2038 4.706982 3.319587 
1 1 1    9    2   40 o   27.907   3.0826   8.7991   1.1441   8.7951   2.0091   8.8043   2.6573   28.549   3.5187   27.266   5.0625 1.282820 6.165241 
1 1 1    9    2   41 o   54.752   1.7160   31.022   1.3212   34.600   2.8785   27.986   2.4422   57.588   2.4992   51.915   2.3521 5.672588 3.431985 
1 1 1    9    2   42 o   14.684   4.6890  -0.3018   2.2330  -5.0381   4.4145   4.5466   4.5189   11.474   5.6315   17.894   7.4989 -6.419848 9.378067 
1 1 1    9    3    0 o  356.824   3.3534  1265.69   16.767  1166.85   30.487  1386.49   37.257  341.465   4.4641  372.183   5.0052 -30.71805 6.706732 
1 1 1    9    3    1 o  439.570   3.8141  1929.66   23.603  1853.62   44.252  2016.59   50.580  430.332   5.1416  448.808   5.6350 -18.47629 7.628191 
1 1 1    9    3    2 o  502.978   5.3582  2543.80   36.359  2586.39   62.156  2483.78   87.604  508.240   6.1148  497.716   8.8006 10.52386 10.71641 
1 1 1    9    3    3 o  466.028   4.0131  2152.87   26.181  1910.72   47.204  2454.43   58.786  436.914   5.4020  495.143   5.9362 -58.22968 8.026254 
1 1 1    9    3    4 o  243.877   2.3852  594.870   8.2088  592.579   15.799  597.347   17.086  243.391   3.2457  244.362   3.4961 -0.9710388 4.770452 
1 1 1    9    3    5 o  238.968   2.3381  571.105   7.8997  581.375   16.070  561.174   15.538  241.080   3.3328  236.856   3.2801 4.224380 4.676197 
1 1 1    9    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3    7 o  507.491   4.2870  2577.56   30.751  2599.00   62.841  2557.02   60.220  509.549   6.1663  505.433   5.9573 4.115875 8.573969 
1 1 1    9    3    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   11 o  624.201   7.3010   0.0000   0.0000  ?   ?   3902.85   91.146  ?   ?   624.201   7.3010      ?      ? 
1 1 1    9    3   12 o  331.877   3.0405  1093.92   14.133  1208.97   31.522  1000.41   25.620  347.563   4.5347  316.191   4.0514 31.37204 6.080902 
1 1 1    9    3   13 o  233.013   2.3004  543.565   7.5740  518.179   15.163  568.900   15.133  227.571   3.3316  238.455   3.1731 -10.88414 4.600838 
1 1 1    9    3   14 o  137.681   1.5464  189.720   3.0082  200.199   6.0395  179.322   5.9935  141.472   2.1345  133.891   2.2382 7.581436 3.092856 
1 1 1    9    3   15 o  315.768   2.9409  996.797   13.114  1071.17   27.325  928.173   25.215  327.073   4.1773  304.464   4.1409 22.60901 5.881878 
1 1 1    9    3   16 o   62.592   1.2572   39.177   1.1124   40.698   2.2671   37.712   2.1842   63.785   1.7772   61.400   1.7787 2.384518 2.514349 
1 1 1    9    3   17 o  212.567   2.1517  452.366   6.4673  442.475   12.909  462.296   12.961  210.237   3.0700  214.898   3.0156 -4.661255 4.303315 
1 1 1    9    3   18 o   50.802   1.1345   25.752   0.7929   35.810   1.7541   17.455   1.4469   59.833   1.4658   41.771   1.7320 18.06218 2.268993 
1 1 1    9    3   19 o  124.889   1.4387  154.513   2.5184  181.656   5.6125  132.421   4.5681  134.737   2.0828  115.041   1.9854 19.69576 2.877463 
1 1 1    9    3   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   21 o  125.816   1.5925  157.385   2.8143  175.233   6.1809  142.464   5.1671  132.318   2.3356  119.313   2.1653 13.00433 3.184935 
1 1 1    9    3   22 o  134.872   1.5185  182.114   2.8952  186.117   5.7508  178.056   5.8307  136.367   2.1086  133.378   2.1858 2.989975 3.037041 
1 1 1    9    3   23 o   60.987   1.3987   37.178   1.2049   34.907   2.3255   39.620   2.5006   59.057   1.9688   62.917   1.9872 -3.859703 2.797395 
1 1 1    9    3   24 o  137.427   1.5719  187.677   3.0216  172.732   5.4528  206.251   6.7768  131.350   2.0757  143.504   2.3612 -12.15439 3.143837 
1 1 1    9    3   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   26 o   19.803   2.3311   4.0594   0.6171   2.4668   1.1489   5.9075   1.3332   15.347   3.7663   24.259   2.7479 -8.912473 4.662197 
1 1 1    9    3   27 o  141.437   1.7166  200.698   3.4228  198.073   6.5188  203.600   7.2069  140.488   2.3201  142.386   2.5308 -1.898270 3.433283 
1 1 1    9    3   28 o   65.300   1.2275   42.119   1.1159   49.339   2.5805   36.618   1.9661   70.149   1.8393   60.450   1.6262 9.698597 2.455096 
1 1 1    9    3   29 o   34.910   1.4701   12.086   0.7096   13.489   1.6681   11.047   1.2349   36.637   2.2765   33.182   1.8608 3.455132 2.940262 
1 1 1    9    3   30 o   83.866   1.3552   70.409   1.5967   58.644   3.0075   83.724   3.4038   76.411   1.9680   91.320   1.8636 -14.90916 2.710359 
1 1 1    9    3   31 o   28.193   1.8321   8.0641   0.7185   7.5602   1.5667   8.4910   1.3271   27.348   2.8645   29.039   2.2850 -1.691507 3.664219 
1 1 1    9    3   32 o   34.129   1.7499   11.972   0.8100   13.231   1.4469   10.371   1.8401   36.261   1.9951   31.997   2.8755 4.264450 3.499842 
1 1 1    9    3   33 o   38.237   1.8658   14.823   1.0061   16.518   2.0675   13.216   1.9599   40.382   2.5599   36.092   2.7152 4.290386 3.731653 
1 1 1    9    3   34 o   30.823   2.1989   9.7400   0.9460   9.5631   2.0705   9.8888   1.7418   30.497   3.3946   31.150   2.7959 -0.6526966 4.397804 
1 1 1    9    3   35 o   37.117   1.9124   14.040   0.9650   13.904   1.6589   14.229   2.3071   37.022   2.2404   37.212   3.0999 -0.1898079 3.824793 
1 1 1    9    3   36 o   24.556   2.7587   6.5209   0.8789   5.8675   2.0828   6.9980   1.5206   23.032   4.6844   26.080   2.9153 -3.048231 5.517485 
1 1 1    9    3   37 o   65.414   1.5734   43.695   1.4464   44.209   2.7310   43.115   3.0751   65.910   2.0718   64.917   2.3685 0.9930496 3.146705 
1 1 1    9    3   38 o   29.328   3.1193   10.531   1.0974   4.4421   2.3194   15.999   2.0828   19.317   5.6491   39.339   2.6472 -20.02267 6.238619 
1 1 1    9    3   39 o   12.740   3.4232   1.5240   0.8520   1.5698   1.6404   1.4746   1.7725   12.744   4.7722   12.736   4.9091 0.8452415E-02 6.846434 
1 1 1    9    3   40 o   57.595   1.9987   34.989   1.6194   38.130   3.1918   31.755   3.2870   60.405   2.6420   54.785   2.9999 5.620087 3.997459 
1 1 1    9    3   41 o   53.242   1.5374   29.364   1.1520   26.051   2.2979   32.695   2.3101   50.127   2.2920   56.358   2.0495 -6.230804 3.074749 
1 1 1    9    3   42 o   24.240   5.6049   9.5787   2.2066   9.0440   4.2394   10.159   4.6019   23.740   7.7623   24.740   8.0874 -0.9996300 11.20980 
1 1 1    9    4    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4    1 o  268.784   2.5165  710.026   9.3696  838.471   22.121  615.650   16.254  289.491   3.8208  248.077   3.2760 41.41376 5.032917 
1 1 1    9    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4    3 o  437.854   3.8034  1918.35   23.538  1892.00   46.006  1945.96   48.197  434.783   5.2907  440.926   5.4654 -6.143616 7.606710 
1 1 1    9    4    4 o  529.595   8.7688   0.0000   0.0000  ?   ?   2810.96   92.879  ?   ?   529.595   8.7688      ?      ? 
1 1 1    9    4    5 o  488.688   4.1849  2389.91   28.915  2434.31   58.826  2346.99   56.869  493.148   5.9643  484.229   5.8721 8.919037 8.369861 
1 1 1    9    4    6 o  176.822   1.7806  307.370   4.3527  270.499   7.5233  357.986   10.328  164.457   2.2873  189.187   2.7296 -24.72954 3.561254 
1 1 1    9    4    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4    9 o  285.430   3.3026  818.070   12.662  830.932   21.489  799.620   30.824  288.203   3.7280  282.657   5.4526 5.545563 6.605255 
1 1 1    9    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4   11 o  307.516   2.8903  946.421   12.564  913.148   25.095  979.783   25.163  302.099   4.1535  312.932   4.0205 -10.83389 5.780615 
1 1 1    9    4   12 f  195.162   1.9768  380.973   5.4549  383.656   11.059  378.363   10.764  195.839   2.8235  194.485   2.7674 1.354370 3.953574 
1 1 1    9    4   13 o  293.874   2.6010  864.322   10.805  826.825   21.427  902.464   21.796  287.441   3.7272  300.306   3.6289 -12.86569 5.202058 
1 1 1    9    4   14 o  159.093   1.6651  253.169   3.7459  256.902   7.5725  249.514   7.4127  160.254   2.3626  157.933   2.3468 2.320801 3.330100 
1 1 1    9    4   15 o  271.832   2.5726  739.939   9.8681  746.394   19.065  733.013   20.456  273.073   3.4908  270.592   3.7799 2.480988 5.145247 
1 1 1    9    4   16 o  128.131   1.5945  163.318   2.8701  193.530   6.2147  137.392   5.3330  139.079   2.2342  117.183   2.2755 21.89611 3.188978 
1 1 1    9    4   17 o  334.562   3.1301  1114.81   14.720  1003.66   27.126  1246.69   32.185  316.467   4.2857  352.657   4.5633 -36.18991 6.260249 
1 1 1    9    4   18 o  266.399   2.5920  710.015   9.7536  751.232   20.269  671.784   18.801  273.837   3.7009  258.961   3.6300 14.87567 5.184003 
1 1 1    9    4   19 o   77.787   1.1209   60.190   1.2239   49.859   2.2733   72.238   2.6511   70.597   1.6100   84.978   1.5599 -14.38062 2.241768 
1 1 1    9    4   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4   21 o  199.444   1.9804  398.257   5.5819  396.699   10.912  399.888   11.428  199.050   2.7409  199.838   2.8593 -0.7875214 3.960839 
1 1 1    9    4   22 o  126.356   1.6419  159.820   2.9326  167.356   5.9351  152.460   5.7969  129.301   2.2951  123.410   2.3486 5.891472 3.283796 
1 1 1    9    4   23 o  270.221   2.5145  728.873   9.5670  802.347   20.632  665.343   17.839  282.841   3.6472  257.601   3.4625 25.24057 5.029039 
1 1 1    9    4   24 o   88.923   1.2986   78.817   1.6075   76.004   2.8846   82.357   3.6311   87.147   1.6550   90.700   2.0017 -3.552910 2.597299 
1 1 1    9    4   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4   26 f  181.691   1.9349  330.173   4.9324  315.294   9.0778  347.876   10.801  177.268   2.5605  186.114   2.9018 -8.845688 3.869895 
1 1 1    9    4   27 o  151.587   1.7210  230.832   3.6848  235.493   7.2192  225.973   7.5264  153.170   2.3566  150.005   2.5087 3.165451 3.441980 
1 1 1    9    4   28 o   31.194   1.9035   9.8925   0.8198   10.746   1.5053   8.8719   1.8002   32.712   2.3008   29.677   3.0330 3.034845 3.806941 
1 1 1    9    4   29 o   60.507   1.2094   36.635   1.0326   34.486   1.9661   39.011   2.1750   58.646   1.6762   62.368   1.7437 -3.722092 2.418705 
1 1 1    9    4   30 o   50.717   1.4459   25.861   1.0354   25.301   2.1228   26.395   2.0214   50.172   2.1155   51.262   1.9716 -1.089993 2.891791 
1 1 1    9    4   31 o  138.105   1.7287  192.236   3.3757  197.508   6.8291  187.082   6.6755  139.979   2.4393  136.230   2.4501 3.749603 3.457323 
1 1 1    9    4   32 o   40.544   1.6006   16.667   0.9066   17.784   1.7080   15.403   1.9323   42.033   2.0318   39.056   2.4737 2.976223 3.201167 
1 1 1    9    4   33 o   44.081   1.6679   19.626   1.0222   19.854   2.2948   19.443   1.8432   44.261   2.5923   43.901   2.0993 0.3608055 3.335728 
1 1 1    9    4   34 o   52.207   1.6054   28.000   1.1607   33.494   2.2733   22.269   2.3716   57.596   1.9735   46.818   2.5328 10.77784 3.210863 
1 1 1    9    4   35 o   96.450   1.4509   93.997   1.9730   90.578   3.7386   97.819   4.1779   94.639   1.9752   98.262   2.1259 -3.622925 2.901890 
1 1 1    9    4   36 o   40.823   1.7945   16.966   0.9956   17.449   2.3931   16.623   1.7050   41.181   2.9055   40.465   2.1067 0.7166519 3.588942 
1 1 1    9    4   37 o   35.200   1.9940   12.608   0.9608   11.508   1.6374   14.171   2.3255   33.510   2.4431   36.890   3.1519 -3.380638 3.987909 
1 1 1    9    4   38 o   45.484   1.7698   21.251   1.0972   21.719   2.6112   20.911   1.8924   45.714   2.8560   45.254   2.0908 0.4593468 3.539537 
1 1 1    9    4   39 o   29.142   2.1261   8.9248   0.8745   9.7382   1.7818   8.1408   1.7172   30.485   2.9223   27.799   3.0887 2.686539 4.252108 
1 1 1    9    4   40 o   14.168   3.6647   1.4689   1.1030  -1.0260   2.0552   4.3592   2.3808   9.7357   4.4958   18.601   5.7886 -8.864822 7.329407 
1 1 1    9    4   41 o   70.668   1.6391   51.837   1.6379   52.940   3.3178   50.762   3.2348   71.404   2.3232   69.932   2.3128 1.472786 3.278197 
1 1 1    9    4   42 f   27.113   6.2433   9.8918   3.3178   9.8918   3.3178  ?   ?    27.113   6.2433  ?   ?       ?      ? 
1 1 1    9    5    0 o  214.895   2.1427  450.014   6.3432  564.461   15.381  369.693   10.795  237.542   3.2376  192.249   2.8076 45.29333 4.285407 
1 1 1    9    5    1 o  419.927   3.5721  1762.89   21.192  1855.20   43.911  1676.79   40.959  430.537   5.0996  409.318   5.0033 21.21912 7.144149 
1 1 1    9    5    2 o  329.983   3.0210  1089.66   14.093  1050.43   28.038  1129.30   28.336  324.009   4.3268  335.957   4.2172 -11.94867 6.042001 
1 1 1    9    5    3 o  548.003   8.9499  3010.23   98.092  3010.23   98.092  ?   ?   548.003   8.9499  ?   ?       ?      ? 
1 1 1    9    5    4 o   57.901   0.8822   31.417   0.6758   23.550   1.0598   45.260   1.8647   48.527   1.0920   67.274   1.3859 -18.74609 1.764430 
1 1 1    9    5    5 o  240.376   2.3533  577.827   7.9974  567.438   15.698  588.616   16.303  238.175   3.2955  242.577   3.3604 -4.402527 4.706620 
1 1 1    9    5    6 o   68.054   1.0980   44.865   1.0267   33.202   1.7418   61.609   2.5006   57.620   1.5115   78.489   1.5930 -20.86914 2.195938 
1 1 1    9    5    7 o   79.407   1.1468   62.597   1.2793   55.081   2.3501   71.578   2.8078   74.214   1.5833   84.600   1.6595 -10.38636 2.293612 
1 1 1    9    5    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5    9 o  170.180   1.9369  289.632   4.6608  285.653   9.1914  293.726   9.4556  168.995   2.7194  171.366   2.7589 -2.370941 3.873864 
1 1 1    9    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5   11 o  265.550   2.4714  704.140   9.2625  743.248   19.470  668.654   17.667  272.567   3.5717  258.532   3.4168 14.03461 4.942798 
1 1 1    9    5   12 o  419.683   3.6048  1762.82   21.390  1713.30   42.071  1814.04   43.512  413.690   5.0848  425.676   5.1109 -11.98575 7.209509 
1 1 1    9    5   13 o  292.332   2.6647  854.332   11.004  821.747   21.228  889.402   22.846  286.555   3.7039  298.109   3.8319 -11.55493 5.329391 
1 1 1    9    5   14 o  230.997   2.2635  532.187   7.3727  485.148   13.928  585.086   15.664  220.190   3.1628  241.804   3.2390 -21.61411 4.527094 
1 1 1    9    5   15 o  421.173   3.5826  1777.96   21.318  1793.83   41.715  1761.38   43.601  423.119   4.9294  419.228   5.2001 3.890717 7.165242 
1 1 1    9    5   16 o   61.567   1.2467   37.588   1.0731   47.066   2.3716   29.755   1.9599   68.594   1.7287   54.539   1.7968 14.05471 2.493389 
1 1 1    9    5   17 o   78.073   1.1972   60.739   1.3123   57.683   2.4207   64.358   2.8662   75.938   1.5939   80.208   1.7867 -4.270653 2.394327 
1 1 1    9    5   18 o  146.305   1.6361  208.299   3.2684  255.369   8.1316  176.664   5.4651  159.733   2.5454  132.877   2.0564 26.85553 3.272287 
1 1 1    9    5   19 o  112.054   1.4796  124.540   2.3053  136.068   5.2900  115.636   4.0858  116.603   2.2684  107.505   1.9003 9.098022 2.959138 
1 1 1    9    5   20 o  128.895   1.6812  166.271   3.0522  166.266   5.8030  166.278   6.4389  128.898   2.2510  128.892   2.4978 0.5874634E-02 3.362435 
1 1 1    9    5   21 o  192.221   1.9640  367.867   5.2905  397.142   11.717  343.766   9.6461  199.139   2.9418  185.303   2.6028 13.83545 3.927946 
1 1 1    9    5   22 o  129.807   1.5636  168.089   2.8611  155.634   5.3852  182.206   6.1041  124.697   2.1593  134.918   2.2621 -10.22019 3.127287 
1 1 1    9    5   23 o  129.891   1.6256  168.914   2.9859  171.663   6.0058  166.195   5.9382  130.942   2.2933  128.839   2.3045 2.103149 3.251131 
1 1 1    9    5   24 o  151.089   1.7782  227.741   3.7848  202.853   7.1086  256.082   8.0947  142.299   2.4978  159.879   2.5315 -17.57938 3.556321 
1 1 1    9    5   25 o  111.063   2.7771   0.0000   0.0000  ?   ?   123.734   6.1686  ?   ?   111.063   2.7771      ?      ? 
1 1 1    9    5   26 o   12.512   2.8587   1.4348   0.5977   0.7096   1.1090   2.2825   1.2964   10.182   3.8939   14.841   4.1864 -4.658962 5.717421 
1 1 1    9    5   27 o  193.659   1.9405  377.016   5.3137  386.021   10.660  368.065   10.595  195.974   2.7197  191.344   2.7687 4.629822 3.881016 
1 1 1    9    5   28 o   63.261   1.2585   40.138   1.1251   42.142   2.2610   38.154   2.2395   64.836   1.7436   61.686   1.8152 3.150028 2.516994 
1 1 1    9    5   29 o   48.257   1.4280   23.460   0.9659   24.524   1.8248   22.263   2.0521   49.439   1.8455   47.074   2.1796 2.365025 2.855976 
1 1 1    9    5   30 o   75.991   1.3177   58.042   1.4137   55.167   2.8600   60.853   2.7955   74.117   1.9294   77.865   1.7951 -3.748260 2.635332 
1 1 1    9    5   31 o   73.105   1.2576   53.618   1.2989   50.338   2.5160   57.118   2.6849   70.797   1.7769   75.413   1.7801 -4.616600 2.515203 
1 1 1    9    5   32 o   49.485   1.4774   24.501   1.0117   23.356   1.7818   26.004   2.3409   48.194   1.8485   50.775   2.3051 -2.580677 2.954764 
1 1 1    9    5   33 o   25.974   2.0259   6.8794   0.7364   8.3251   1.5268   5.5327   1.4223   28.646   2.6649   23.301   3.0521 5.345270 4.051795 
1 1 1    9    5   34 o   14.368   3.3856   1.7355   0.9356   3.3362   1.6282  -0.4270   2.1995   17.481   4.5959   11.255   4.9728 6.226521 6.771299 
1 1 1    9    5   35 o   36.786   1.6026   13.693   0.8313   15.099   1.7633   12.439   1.5729   38.562   2.2863   35.010   2.2463 3.552574 3.205181 
1 1 1    9    5   36 o   18.525   2.7225   3.7650   0.7132   2.0122   1.3978   5.5910   1.4561   13.795   4.4549   23.255   3.1308 -9.459754 5.445052 
1 1 1    9    5   37 o   28.890   2.7919   9.0927   1.0851   7.0840   2.1934   11.059   2.1473   25.262   4.5031   32.518   3.3017 -7.256279 5.583855 
1 1 1    9    5   38 o   18.829   2.8623   3.9753   0.7439   4.6541   1.3548   3.1488   1.6497   21.057   3.2169   16.601   4.7353 4.455162 5.724620 
1 1 1    9    5   39 o   9.8909   2.9236  -1.0869   0.8587  -4.2209   1.8248   1.6988   1.6220   6.8073   3.3883   12.974   4.7654 -6.167088 5.847153 
1 1 1    9    5   40 o   29.197   2.9410   9.9046   1.0686   11.498   1.8493   7.7230   2.5313   33.059   2.7970   25.336   5.1745 7.723202 5.882071 
1 1 1    9    5   41 o   29.906   2.9025   10.019   1.2252   10.967   2.5559   9.1453   2.3531   31.278   4.0858   28.534   4.1235 2.744110 5.804904 
1 1 1    9    5   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6    0 o  453.528   3.9122  2057.17   25.073  1968.96   48.691  2150.82   51.693  443.517   5.4892  463.540   5.5758 -20.02359 7.824416 
1 1 1    9    6    1 o  492.866   5.1911  2367.72   33.266  2165.72   52.531  2716.52   90.710  465.143   5.6468  520.589   8.7122 -55.44632 10.38216 
1 1 1    9    6    2 o  408.066   3.6278  1666.09   20.929  1638.44   41.106  1694.78   42.639  404.621   5.0796  411.512   5.1808 -6.891571 7.255577 
1 1 1    9    6    3 o  487.949   6.1196  2386.12   42.206  2381.68   86.004  2390.40   82.879  487.483   8.8212  488.415   8.4845 -0.9319763 12.23930 
1 1 1    9    6    4 o  325.021   2.8860  1052.58   13.161  999.683   24.201  1115.65   28.852  316.114   3.8279  333.928   4.3201 -17.81366 5.772037 
1 1 1    9    6    5 o  169.167   1.7263  277.004   3.9625  345.603   10.061  232.430   6.5372  185.886   2.7062  152.447   2.1441 33.43854 3.452605 
1 1 1    9    6    6 o  265.262   2.4894  704.130   9.3306  664.071   18.515  744.827   18.810  257.652   3.5930  272.872   3.4466 -15.22067 4.978860 
1 1 1    9    6    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6   10 o  241.124   2.3205  575.720   7.7875  639.412   17.870  526.525   13.802  252.818   3.5341  229.430   3.0080 23.38820 4.640913 
1 1 1    9    6   11 o  153.204   1.5624  228.501   3.2686  278.111   8.1193  195.072   5.4712  166.749   2.4346  139.659   1.9588 27.09038 3.124748 
1 1 1    9    6   12 o  290.560   2.6664  844.797   10.956  832.432   21.823  857.262   22.002  288.424   3.7832  292.695   3.7585 -4.271362 5.332803 
1 1 1    9    6   13 o  236.608   2.2450  559.818   7.5080  536.985   14.653  583.809   15.397  231.664   3.1626  241.552   3.1871 -9.888077 4.489958 
1 1 1    9    6   14 f  109.114   1.3247  118.986   2.0408  129.767   4.2148  108.866   3.9567  113.902   1.8502  104.326   1.8963 9.576363 2.649377 
1 1 1    9    6   15 o  147.197   1.7361  215.785   3.5978  236.811   7.7660  197.637   6.7031  153.844   2.5240  140.549   2.3846 13.29549 3.472298 
1 1 1    9    6   16 o  241.078   2.4954  582.446   8.4887  595.310   16.481  568.783   17.504  243.838   3.3795  238.317   3.6725 5.521301 4.990830 
1 1 1    9    6   17 o  281.008   2.6727  786.964   10.559  858.894   23.009  725.962   19.513  292.795   3.9293  269.222   3.6240 23.57227 5.345327 
1 1 1    9    6   18 o   83.678   1.2124   70.058   1.4337   73.968   2.9000   66.235   2.8355   85.988   1.6863   81.368   1.7424 4.619461 2.424735 
1 1 1    9    6   19 o  114.462   1.4116  130.819   2.2807  141.748   4.7831  120.858   4.3592  119.022   2.0093  109.903   1.9832 9.118706 2.823203 
1 1 1    9    6   20 o  196.830   2.0538  386.712   5.6977  362.953   10.724  413.641   12.156  190.407   2.8162  203.254   2.9903 -12.84676 4.107654 
1 1 1    9    6   21 o   44.057   1.4998   19.235   0.9161   25.839   2.0552   13.925   1.6527   50.814   2.0223   37.301   2.2154 13.51279 2.999601 
1 1 1    9    6   22 o  173.804   1.9443  299.742   4.7388  346.970   10.534  261.123   8.6139  186.127   2.8298  161.481   2.6671 24.64514 3.888600 
1 1 1    9    6   23 o  219.774   2.2112  484.055   6.8718  491.345   13.910  476.937   13.581  221.407   3.1413  218.141   3.1130 3.265778 4.422462 
1 1 1    9    6   24 o   79.195   1.3530   62.622   1.5112   58.807   2.8600   66.896   3.2041   76.647   1.8657   81.744   1.9598 -5.097038 2.705905 
1 1 1    9    6   25 o  132.929   1.5306  176.172   2.8581  164.158   5.2654  190.436   6.2515  128.010   2.0566  137.849   2.2675 -9.839005 3.061280 
1 1 1    9    6   26 o  163.489   1.6952  267.639   3.9130  252.451   7.4957  284.227   8.1869  158.652   2.3623  168.326   2.4318 -9.674271 3.390332 
1 1 1    9    6   27 o   25.156   1.7793   6.4039   0.6197   6.7953   1.1336   5.9320   1.3670   26.024   2.1779   24.288   2.8142 1.736147 3.558510 
1 1 1    9    6   28 o  111.021   1.4022  123.548   2.1963  120.877   4.1963  126.480   4.6080  109.776   1.9113  112.266   2.0523 -2.489372 2.804456 
1 1 1    9    6   29 o   52.721   1.3389   27.763   0.9934   25.525   1.8463   30.370   2.1504   50.438   1.8302   55.004   1.9548 -4.565678 2.677856 
1 1 1    9    6   30 o   35.455   1.6907   12.617   0.8439   13.305   1.8125   12.018   1.5790   36.347   2.4933   34.563   2.2842 1.783276 3.381455 
1 1 1    9    6   31 o   88.384   1.5511   78.649   1.9201   78.769   3.5574   78.508   4.1718   88.504   2.0097   88.263   2.3633 0.2408981 3.102245 
1 1 1    9    6   32 o   11.008   2.8988   0.8805   0.6048   0.3502   1.0660   1.5759   1.3978   9.1213   3.7119   12.895   4.4535 -3.773365 5.797546 
1 1 1    9    6   33 o   39.093   1.6581   15.359   0.9112   13.686   1.6804   17.341   1.9907   36.794   2.2835   41.393   2.4046 -4.599190 3.316107 
1 1 1    9    6   34 o   24.796   2.9864   6.8513   0.9536   8.5125   1.7172   4.7770   2.1443   28.844   2.9768   20.748   5.1782 8.095839 5.972860 
1 1 1    9    6   35 o   51.275   1.3987   26.551   1.0026   27.144   2.2118   26.060   1.8340   51.748   2.1371   50.802   1.8050 0.9461899 2.797375 
1 1 1    9    6   36 o   51.791   1.3926   27.087   1.0163   25.006   1.9077   29.460   2.1750   49.687   1.9197   53.895   2.0178 -4.208183 2.785128 
1 1 1    9    6   37 o   19.800   3.6802   4.5279   1.0440   4.4667   2.1350   4.5865   2.0429   19.630   5.3099   19.970   5.0970 -0.3396645 7.360349 
1 1 1    9    6   38 o   27.141   2.0140   7.8376   0.7385   6.2884   1.6282   9.1238   1.3517   24.439   3.3311   29.843   2.2646 -5.404486 4.028028 
1 1 1    9    6   39 o   11.393   3.4682   0.3816   1.0002   0.6236   2.2088   0.1812   1.8278   12.109   5.1654   10.678   4.6295 1.431701 6.936391 
1 1 1    9    6   40 o   12.472   3.7169   0.7812   1.1111   1.5606   1.7080  -0.6697   3.1795   12.624   4.8311   12.321   5.6499 0.3033018 7.433818 
1 1 1    9    6   41 o   44.104   2.0257   20.626   1.2597   20.340   2.4054   20.942   2.6450   43.890   2.7402   44.318   2.9841 -0.4274063 4.051402 
1 1 1    9    6   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    7    0 o  403.660   3.5976  1629.43   20.516  1583.89   39.687  1678.16   42.470  397.832   4.9879  409.489   5.1858 -11.65610 7.195255 
1 1 1    9    7    1 o  679.816   11.539   0.0000   0.0000  ?   ?   4639.58  156.887  ?   ?   679.816   11.539      ?      ? 
1 1 1    9    7    2 o  259.060   2.3630  671.202   8.6542  644.938   17.056  698.256   17.569  253.916   3.3585  264.204   3.3249 -10.28815 4.725934 
1 1 1    9    7    3 o  388.049   3.3500  1504.69   18.355  1443.12   35.208  1571.75   38.345  379.772   4.6354  396.325   4.8375 -16.55283 6.699915 
1 1 1    9    7    4 o  384.533   3.4686  1479.87   18.857  1437.36   37.681  1522.46   37.749  379.000   4.9711  390.066   4.8388 -11.06537 6.937269 
1 1 1    9    7    5 o  371.172   3.2980  1374.99   17.268  1289.64   32.735  1470.27   36.544  359.017   4.5590  383.326   4.7668 -24.30911 6.595949 
1 1 1    9    7    6 f  539.984   6.5987  2913.95   50.253  3157.15  106.629  2697.15   95.048  561.209   9.4999  518.759   9.1611 42.44934 13.19750 
1 1 1    9    7    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    7    8 o  141.473   2.0260   0.0000   0.0000  ?   ?   200.168   5.7323  ?   ?   141.473   2.0260      ?      ? 
1 1 1    9    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    7   10 o  619.658   7.3907  3839.35   64.459  3613.90  120.238  4099.89  138.947  600.206   10.016  639.111   10.870 -38.90509 14.78146 
1 1 1    9    7   11 o  406.678   3.5355  1654.14   20.309  1701.86   42.117  1609.70   39.223  412.330   5.1072  401.027   4.8904 11.30270 7.071006 
1 1 1    9    7   12 o  320.959   2.8623  1023.89   12.845  1113.09   28.791  952.024   23.194  333.476   4.3168  308.442   3.7598 25.03485 5.724556 
1 1 1    9    7   13 o  141.395   1.6041  194.542   3.1037  239.530   7.6769  164.011   5.2101  154.740   2.4806  128.051   2.0344 26.68839 3.208126 
1 1 1    9    7   14 o  105.937   1.3534  112.234   2.0267  111.028   3.9752  113.489   4.1349  105.357   1.8865  106.517   1.9410 -1.160309 2.706717 
1 1 1    9    7   15 o  163.529   1.8381  267.394   4.2428  262.382   8.1469  272.840   8.8535  161.935   2.5155  165.124   2.6809 -3.188858 3.676243 
1 1 1    9    7   16 o  332.185   3.1605  1105.34   14.838  1077.03   28.901  1135.21   30.493  327.827   4.4080  336.544   4.5303 -8.717133 6.320912 
1 1 1    9    7   17 o   49.363   1.1088   24.172   0.7677   20.177   1.4070   28.969   1.6896   44.912   1.5664   53.815   1.5698 -8.902714 2.217637 
1 1 1    9    7   18 o  264.198   2.4834  694.879   9.2200  771.984   20.189  630.070   16.970  277.587   3.6365  250.810   3.3830 26.77769 4.966794 
1 1 1    9    7   19 o  162.000   1.7103  261.841   3.9047  280.710   8.3405  245.231   7.3421  167.466   2.4902  156.534   2.3452 10.93198 3.420685 
1 1 1    9    7   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    7   21 o   45.137   1.3232   19.984   0.8288   15.348   1.4531   26.140   1.9292   39.164   1.8551   51.111   1.8873 -11.94656 2.646359 
1 1 1    9    7   22 o   28.158   1.8231   7.8241   0.6856   4.3899   1.1858   12.531   1.6251   20.935   2.8320   35.380   2.2966 -14.44480 3.646187 
1 1 1    9    7   23 o   60.948   1.1222   36.888   0.9586   33.534   1.7418   40.993   2.1320   57.893   1.5044   64.004   1.6655 -6.111423 2.244320 
1 1 1    9    7   24 o  110.393   1.5157  120.783   2.3409  106.915   4.2086  138.163   5.2746  103.334   2.0364  117.452   2.2454 -14.11823 3.031329 
1 1 1    9    7   25 o  129.469   1.4723  167.807   2.6774  165.937   4.9981  169.964   5.7661  128.709   1.9416  130.229   2.2138 -1.519943 2.944674 
1 1 1    9    7   26 o   88.583   1.2404   78.483   1.5516   82.680   3.2410   74.628   2.9768   90.849   1.7837   86.317   1.7243 4.532013 2.480897 
1 1 1    9    7   27 o  113.367   1.4246  128.178   2.2703  140.946   4.9551  117.381   4.1902  118.536   2.0901  108.198   1.9364 10.33833 2.849237 
1 1 1    9    7   28 o   51.616   1.3490   26.597   0.9785   24.788   1.8063   28.735   2.1350   49.717   1.8166   53.514   1.9948 -3.797009 2.698048 
1 1 1    9    7   29 o   87.257   1.4077   76.348   1.7333   79.024   3.6403   73.915   3.3085   88.704   2.0520   85.810   1.9278 2.893448 2.815495 
1 1 1    9    7   30 o   70.929   1.3579   50.556   1.3608   52.491   2.7003   48.590   2.7433   72.306   1.8673   69.551   1.9721 2.754997 2.715884 
1 1 1    9    7   31 o   18.099   3.1701   3.5304   0.8118   4.1134   1.4868   2.8293   1.7879   19.746   3.9039   16.452   4.9957 3.293957 6.340103 
1 1 1    9    7   32 o   18.004   3.1846   3.4155   0.7869   4.0151   1.9016   2.9921   1.3425   19.273   4.9166   16.735   4.0490 2.538137 6.369270 
1 1 1    9    7   33 o   47.526   1.7310   23.769   1.0994   30.293   2.0828   16.475   2.3286   54.826   1.8995   40.227   2.8943 14.59874 3.461946 
1 1 1    9    7   34 o   36.757   1.7417   13.758   0.8994   11.615   1.7510   16.020   1.8493   33.777   2.5921   39.737   2.3270 -5.960011 3.483372 
1 1 1    9    7   35 o   21.777   2.4413   4.9060   0.7506   5.3268   1.5667   4.5189   1.4408   22.671   3.4553   20.883   3.4497 1.788788 4.882545 
1 1 1    9    7   36 o   51.892   1.6100   27.373   1.1793   25.860   2.2518   29.037   2.4760   50.407   2.2336   53.377   2.3194 -2.969742 3.219995 
1 1 1    9    7   37 o   14.038   3.4823   1.9567   0.8818   2.5590   1.5084   1.1090   2.1228   15.171   4.5849   12.904   5.2425 2.267185 6.964520 
1 1 1    9    7   38 o   20.380   3.4763   4.8585   0.9936   3.9229   2.2364   5.6064   1.7879   18.254   5.5962   22.507   4.1257 -4.253120 6.952639 
1 1 1    9    7   39 o   11.827   3.3046   0.9894   0.8509   1.8555   1.6865   0.1075   1.7172   13.364   4.8640   10.290   4.4747 3.073963 6.609155 
1 1 1    9    7   40 o   10.189   3.3396  -1.1243   1.1313  -0.3011   1.9046  -2.3286   2.7863   10.092   4.5308   10.287   4.9075 -0.1944008 6.679246 
1 1 1    9    7   41 o   13.240   3.4559   1.3935   0.9926   2.8662   1.5299  -1.3271   2.8262   15.472   4.6058   11.009   5.1535 4.463358 6.911707 
1 1 1    9    7   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8    1 o  314.207   2.7574  980.794   12.155  892.858   22.192  1087.29   26.877  298.750   3.7142  329.665   4.0764 -30.91513 5.514712 
1 1 1    9    8    2 o  449.101   3.8477  2018.14   24.427  1994.84   47.899  2042.39   49.849  446.461   5.3643  451.740   5.5175 -5.279572 7.695305 
1 1 1    9    8    3 o  488.608   5.0347  2394.10   33.451  2368.87   79.479  2412.44   57.763  486.277   8.1722  490.939   5.8829 -4.661957 10.06938 
1 1 1    9    8    4 o  371.975   3.2947  1383.96   17.320  1362.33   33.774  1406.73   35.552  368.996   4.5764  374.954   4.7409 -5.958405 6.589351 
1 1 1    9    8    5 o  529.887   6.2659  2806.06   46.822  2999.85   99.382  2633.43   88.532  547.111   9.0824  512.663   8.6345 34.44794 12.53178 
1 1 1    9    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8    8 o  580.442   5.9465  3392.67   47.495  3505.49   84.695  3248.64  108.134  591.642   7.1576  569.241   9.4981 22.40131 11.89310 
1 1 1    9    8    9 o  409.831   5.1356  1682.61   29.751  1611.55   59.185  1754.44   59.821  401.118   7.3775  418.544   7.1463 -17.42569 10.27121 
1 1 1    9    8   10 o   64.874   1.1985   42.060   1.0949   36.323   2.1043   48.283   2.2825   60.266   1.7459   69.483   1.6425 -9.216793 2.397048 
1 1 1    9    8   11 f  110.007   1.3303  120.181   2.0564  139.048   4.4943  104.267   3.7908  117.910   1.9058  102.104   1.8564 15.80589 2.660513 
1 1 1    9    8   12 f  148.810   1.5096  221.059   3.1696  233.045   6.6816  210.241   6.0303  152.639   2.1887  144.980   2.0797 7.658295 3.019197 
1 1 1    9    8   13 o   40.868   0.9898   16.796   0.5667   13.959   1.1213   19.695   1.1459   37.359   1.5007   44.376   1.2911 -7.016930 1.979609 
1 1 1    9    8   14 o  227.208   2.2719  516.343   7.2918  479.438   14.214  555.218   14.973  218.874   3.2471  235.541   3.1784 -16.66722 4.543785 
1 1 1    9    8   15 o  410.210   3.7784  1685.72   21.874  1641.74   41.868  1733.84   45.803  404.649   5.1734  415.771   5.5083 -11.12250 7.556790 
1 1 1    9    8   16 o  269.335   2.5855  723.169   9.7827  677.375   18.045  777.391   21.366  260.086   3.4690  278.583   3.8347 -18.49768 5.170995 
1 1 1    9    8   17 o  360.311   3.3728  1298.87   17.149  1405.03   36.136  1202.98   32.637  374.277   4.8274  346.345   4.7116 27.93149 6.745618 
1 1 1    9    8   18 o  113.382   1.4322  128.318   2.2885  122.272   4.3131  135.152   4.8753  110.546   1.9508  116.218   2.0975 -5.672066 2.864435 
1 1 1    9    8   19 o  224.211   4.3153   0.0000   0.0000  ?   ?   504.087   19.351  ?   ?   224.211   4.3153      ?      ? 
1 1 1    9    8   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8   21 o  130.905   1.5539  171.701   2.8705  186.731   5.7938  156.942   5.6893  136.593   2.1208  125.217   2.2718 11.37603 3.107873 
1 1 1    9    8   22 o  254.263   2.4350  647.841   8.7416  641.802   16.878  654.329   18.134  253.053   3.3348  255.473   3.5491 -2.419678 4.870010 
1 1 1    9    8   23 o  196.741   1.9300  387.843   5.3691  380.826   10.752  394.841   10.724  194.959   2.7575  198.522   2.7010 -3.562637 3.859979 
1 1 1    9    8   24 o   83.620   1.4632   70.120   1.7124   68.782   3.7110   71.267   3.1795   82.868   2.2391   84.372   1.8842 -1.503586 2.926393 
1 1 1    9    8   25 o  247.426   2.5018  615.504   8.7470  655.048   17.891  577.677   17.114  255.212   3.5052  239.641   3.5708 15.57138 5.003685 
1 1 1    9    8   26 o   42.614   1.2532   18.166   0.7507   15.240   1.4285   21.406   1.5821   39.001   1.8313   46.228   1.7112 -7.226292 2.506372 
1 1 1    9    8   27 o   58.229   1.3455   34.073   1.0995   40.292   2.2702   28.232   2.1320   63.403   1.7903   53.056   2.0092 10.34671 2.691082 
1 1 1    9    8   28 o   51.663   1.2952   26.761   0.9453   27.086   1.9507   26.456   1.8340   51.963   1.8770   51.363   1.7853 0.6000710 2.590455 
1 1 1    9    8   29 o   29.032   1.9240   8.4944   0.7840   7.0011   1.4991   10.131   1.6435   26.347   2.8450   31.717   2.5909 -5.370518 3.847971 
1 1 1    9    8   30 o   54.755   1.3531   30.077   1.0427   30.674   2.2241   29.550   1.9630   55.253   2.0127   54.256   1.8090 0.9975395 2.706177 
1 1 1    9    8   31 o   79.310   1.2706   62.990   1.4180   66.730   3.0566   59.753   2.6450   81.483   1.8756   77.138   1.7145 4.345070 2.541143 
1 1 1    9    8   32 o   12.774   2.8837   0.7573   0.7742  -1.7603   1.5022   3.4345   1.5974   7.6765   3.6381   17.871   4.4751 -10.19405 5.767358 
1 1 1    9    8   33 o   75.390   1.3545   57.294   1.4436   59.775   2.9276   54.881   2.8477   77.005   1.9009   73.776   1.9300 3.228516 2.708947 
1 1 1    9    8   34 o   46.917   1.5291   22.273   1.0115   25.061   2.1043   19.692   1.9476   49.755   2.1147   44.079   2.2093 5.675991 3.058240 
1 1 1    9    8   35 o   32.042   1.8843   10.475   0.8414   7.9626   1.5729   13.366   1.8094   27.875   2.8213   36.210   2.4985 -8.334883 3.768589 
1 1 1    9    8   36 o   57.300   1.7190   33.483   1.3908   31.122   2.6726   36.044   2.9000   55.203   2.4207   59.397   2.4412 -4.193993 3.437906 
1 1 1    9    8   37 o   17.961   3.3562   3.4073   0.8745   1.6957   1.4438   6.0365   2.2180   12.919   4.5201   23.003   4.9624 -10.08416 6.712432 
1 1 1    9    8   38 o   40.620   2.0997   17.147   1.2035   18.678   2.5344   15.762   2.2917   42.329   2.9937   38.911   2.9448 3.417858 4.199306 
1 1 1    9    8   39 o   10.279   3.1425   0.1733   0.8383   0.0307   1.7111   0.3103   1.6435   10.159   4.4421   10.398   4.4463 -0.2391291 6.285048 
1 1 1    9    8   40 o   15.174   3.7042   2.7218   0.9542   2.7126   1.6712   2.7341   2.2241   15.101   4.8707   15.247   5.5821 -0.1458921 7.408319 
1 1 1    9    8   41 o   12.818   3.7118   1.3631   1.0852   0.6912   2.1627   2.0398   2.1780   11.791   5.0729   13.846   5.4200 -2.054996 7.423670 
1 1 1    9    8   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9    1 o  588.916   7.0493  3462.22   58.450  3783.35  126.044  3184.52  108.994  614.222   10.260  563.609   9.6693 50.61304 14.09868 
1 1 1    9    9    2 o  481.122   6.1850  2319.38   42.080  2365.17   84.744  2274.23   83.583  485.840   8.7214  476.403   8.7723 9.437073 12.36996 
1 1 1    9    9    3 o  287.247   2.5621  824.973   10.396  840.406   21.492  810.513   20.137  289.845   3.7074  284.648   3.5372 5.196991 5.124125 
1 1 1    9    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9    7 o  214.974   2.1467  461.402   6.5139  487.809   13.680  437.397   12.435  220.834   3.0973  209.114   2.9734 11.71968 4.293470 
1 1 1    9    9    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9    9 o  552.734   4.5453  3058.76   35.516  3077.53   72.346  3040.66   69.765  554.388   6.5248  551.079   6.3299 3.308899 9.090670 
1 1 1    9    9   10 o  290.688   2.6123  835.270   10.556  753.567   18.595  942.550   24.416  274.454   3.3876  306.921   3.9776 -32.46686 5.224672 
1 1 1    9    9   11 o  302.000   2.7008  911.472   11.512  880.665   22.020  945.223   24.124  296.666   3.7113  307.335   3.9248 -10.66983 5.401599 
1 1 1    9    9   12 o  107.555   1.3051  114.005   1.9552  134.296   4.5128   98.494   3.4499  115.874   1.9473   99.236   1.7382 16.63766 2.610222 
1 1 1    9    9   13 o   51.024   1.0904   26.192   0.7795   21.943   1.5514   30.483   1.5667   46.839   1.6560   55.208   1.4189 -8.368713 2.180778 
1 1 1    9    9   14 o  348.727   3.1336  1212.44   15.365  1311.05   33.414  1128.51   28.444  361.768   4.6182  335.686   4.2366 26.08273 6.267104 
1 1 1    9    9   15 o  183.059   1.9487  334.805   5.0224  325.266   9.4464  345.634   10.724  180.286   2.6198  185.831   2.8855 -5.544525 3.897397 
1 1 1    9    9   16 o  367.854   3.3956  1343.33   17.394  1227.78   30.880  1492.39   39.832  349.996   4.4114  385.711   5.1634 -35.71475 6.791269 
1 1 1    9    9   17 o  228.883   2.3258  523.706   7.5118  549.242   15.805  500.576   14.316  234.182   3.3746  223.583   3.2014 10.59877 4.651539 
1 1 1    9    9   18 o  124.102   1.5117  153.805   2.6443  147.689   4.9951  160.684   5.6187  121.490   2.0558  126.715   2.2171 -5.225548 3.023490 
1 1 1    9    9   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9   20 o   48.774   1.5990   24.418   1.0606   32.167   2.1258   16.702   2.1166   56.700   1.8746   40.847   2.5909 15.85315 3.197960 
1 1 1    9    9   21 o  204.114   1.9931  416.657   5.7458  441.213   11.959  393.950   11.059  209.891   2.8489  198.337   2.7880 11.55374 3.986125 
1 1 1    9    9   22 o  196.314   2.0117  385.889   5.5294  388.030   12.064  384.077   10.208  196.790   3.0651  195.839   2.6063 0.9514923 4.023404 
1 1 1    9    9   23 o  104.897   1.3539  109.214   1.9860  121.157   4.4667   99.653   3.5758  110.011   2.0301   99.783   1.7918 10.22730 2.707737 
1 1 1    9    9   24 o   33.603   2.2806   11.220   1.0574   15.520   2.3869   7.7998   1.8985   39.333   3.0343   27.873   3.4057 11.46029 4.561288 
1 1 1    9    9   25 o   50.585   1.2552   25.534   0.8948   23.584   1.6804   27.756   1.9139   48.528   1.7314   52.641   1.8178 -4.113518 2.510394 
1 1 1    9    9   26 o   51.370   1.3490   26.685   0.9549   28.428   1.7295   24.536   2.1320   53.276   1.6232   49.464   2.1551 3.811420 2.697976 
1 1 1    9    9   27 o  129.882   1.5477  166.777   2.7947  194.556   6.4942  145.791   4.9060  139.204   2.3326  120.560   2.0347 18.64408 3.095323 
1 1 1    9    9   28 o  156.264   1.8534  245.101   4.0865  269.030   8.5985  223.430   7.7875  163.512   2.6293  149.017   2.6130 14.49492 3.706874 
1 1 1    9    9   29 f   89.012   1.3808   79.584   1.7363   80.403   3.3946   78.726   3.5543   89.492   1.8966   88.532   2.0073 0.9592743 2.761605 
1 1 1    9    9   30 f   22.315   2.4062   5.5342   0.6723   8.1531   1.3087   2.7679   1.3824   28.463   2.2989   16.166   4.2278 12.29677 4.812406 
1 1 1    9    9   31 o   75.418   1.3887   57.225   1.4787   56.460   3.0443   57.947   2.8754   74.913   2.0319   75.923   1.8936 -1.010071 2.777488 
1 1 1    9    9   32 o   32.909   1.9000   11.049   0.8730   13.286   1.7725   8.8781   1.7203   36.251   2.4448   29.567   2.9092 6.684973 3.800081 
1 1 1    9    9   33 o   46.640   1.5974   21.664   1.0389   26.776   2.3808   17.707   1.8432   51.431   2.3145   41.848   2.2022 9.582813 3.194829 
1 1 1    9    9   34 o   21.524   2.7044   4.9883   0.7848   4.0090   1.6620   5.8644   1.4868   19.152   4.4245   23.895   3.1112 -4.742685 5.408890 
1 1 1    9    9   35 o   25.388   2.6471   6.5144   0.9173   5.2685   1.5268   8.3896   2.2979   22.545   3.3860   28.230   4.0699 -5.684637 5.294260 
1 1 1    9    9   36 o   68.840   1.6153   47.844   1.5441   44.154   2.7249   52.669   3.5635   65.926   2.0666   71.755   2.4831 -5.828438 3.230596 
1 1 1    9    9   37 o   20.154   3.1580   4.3664   0.9046   6.9458   2.1350   2.4699   1.5698   25.376   4.2067   14.931   4.7111 10.44530 6.315908 
1 1 1    9    9   38 o   17.818   2.9874   3.5734   0.8189   5.4651   1.5944   1.5759   1.6835   22.713   3.5098   12.923   4.8353 9.790234 5.974847 
1 1 1    9    9   39 o   16.662   3.6034   3.2090   0.9271   4.4175   2.1166   2.2671   1.6497   19.090   5.3378   14.234   4.8422 4.856601 7.206827 
1 1 1    9    9   40 o   8.4687   2.9790  -2.7994   0.9667  -3.1396   1.4316  -2.0920   2.9768   6.1311   3.0447   10.806   5.1214 -4.675172 5.958051 
1 1 1    9    9   41 o   23.319   3.2835   6.4029   1.0625   3.7448   1.9108   9.7321   2.3931   17.302   5.1467   29.335   4.0789 -12.03284 6.566988 
1 1 1    9    9   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    0 o  633.672   7.4836  4025.62   67.034  4125.51  137.226  3930.22  131.051  641.334   10.698  626.011   10.467 15.32294 14.96729 
1 1 1    9   10    1 o  326.166   2.9360  1063.00   13.525  1111.07   28.161  1018.58   26.023  333.249   4.2252  319.083   4.0778 14.16602 5.872028 
1 1 1    9   10    2 o  269.556   2.4043  724.109   9.1199  774.715   19.695  680.466   16.985  278.291   3.5385  260.821   3.2561 17.47012 4.808630 
1 1 1    9   10    3 o   97.664   1.2096   95.436   1.6696   92.298   3.3608   98.534   3.3178   96.068   1.7492   99.261   1.6712 -3.192734 2.419210 
1 1 1    9   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    8 o  102.493   2.1595   0.0000   0.0000  ?   ?   105.062   4.4267  ?   ?   102.493   2.1595      ?      ? 
1 1 1    9   10    9 o  174.106   1.7748  302.418   4.3525  288.531   8.1777  318.219   9.3051  169.846   2.4074  178.367   2.6084 -8.521042 3.549550 
1 1 1    9   10   10 o  267.480   2.4269  715.573   9.1749  754.744   18.712  677.888   18.002  274.661   3.4063  260.299   3.4579 14.36154 4.853872 
1 1 1    9   10   11 o   74.457   1.1190   54.549   1.1602   65.667   2.6849   46.089   2.0429   81.030   1.6568   67.885   1.5047 13.14443 2.238045 
1 1 1    9   10   12 o  353.303   3.0884  1249.58   15.430  1238.59   30.622  1260.75   31.104  351.738   4.3529  354.868   4.3825 -3.129639 6.176878 
1 1 1    9   10   13 o  101.355   1.2817   98.634   1.7407  126.087   4.5803   81.804   2.8078  112.272   2.0398   90.438   1.5523 21.83405 2.563340 
1 1 1    9   10   14 o  428.074   3.7141  1836.03   22.450  1868.21   46.627  1806.14   43.297  431.659   5.4009  424.488   5.0999 7.170837 7.428205 
1 1 1    9   10   15 o  231.138   2.2843  531.849   7.3928  499.086   13.443  571.883   16.426  223.291   3.0102  238.985   3.4366 -15.69447 4.568549 
1 1 1    9   10   16 o   94.311   1.2242   88.635   1.6265  100.319   3.4683   78.317   3.0628  100.141   1.7317   88.481   1.7308 11.66013 2.448326 
1 1 1    9   10   17 o  137.279   1.5908  187.197   3.0673  212.496   6.7461  166.103   5.6248  145.719   2.3148  128.839   2.1829 16.88011 3.181696 
1 1 1    9   10   18 o  188.144   1.9484  352.723   5.1420  332.568   9.4280  376.903   11.311  182.273   2.5862  194.016   2.9150 -11.74306 3.896892 
1 1 1    9   10   19 o   82.885   1.7854   67.966   2.0688   78.910   4.6848   59.311   3.7048   88.788   2.6382   76.982   2.4063 11.80574 3.570751 
1 1 1    9   10   20 o  260.617   2.4543  679.691   9.0323  710.510   18.844  651.319   17.348  266.273   3.5384  254.961   3.4020 11.31224 4.908556 
1 1 1    9   10   21 o  195.645   1.8608  382.904   5.1327  375.257   9.7628  391.382   10.823  193.598   2.5214  197.692   2.7372 -4.094315 3.721565 
1 1 1    9   10   22 o  190.013   1.9714  360.841   5.2685  375.217   11.345  348.377   9.8365  193.521   2.9312  186.505   2.6371 7.016022 3.942842 
1 1 1    9   10   23 o  105.611   1.2842  111.497   1.9157  117.415   3.9813  106.008   3.6925  108.307   1.8380  102.914   1.7940 5.392853 2.568374 
1 1 1    9   10   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10   25 o  131.774   1.6291  174.152   3.0343  181.752   6.0979  166.625   6.0395  134.642   2.2645  128.906   2.3426 5.736206 3.258191 
1 1 1    9   10   26 o   53.163   1.2212   27.597   0.8964   20.693   1.5452   37.137   2.1350   45.447   1.7000   60.880   1.7535 -15.43274 2.442301 
1 1 1    9   10   27 o   23.783   2.3185   5.7435   0.7540   5.9904   1.3332   5.4221   1.7357   24.405   2.7315   23.161   3.7470 1.244642 4.636910 
1 1 1    9   10   28 o   64.858   1.1791   41.417   1.0619   49.862   2.4883   35.131   1.8524   70.511   1.7645   59.204   1.5644 11.30637 2.358147 
1 1 1    9   10   29 o   53.023   1.2456   27.601   0.9129   20.226   1.5913   37.524   2.1412   44.894   1.7723   61.152   1.7507 -16.25769 2.491183 
1 1 1    9   10   30 o   33.289   1.9100   11.054   0.8837   10.009   1.5575   12.426   2.0429   31.515   2.4711   35.063   2.9131 -3.548344 3.820012 
1 1 1    9   10   31 f   49.518   1.4904   25.161   1.0144   31.457   2.0060   18.721   2.0521   55.951   1.7926   43.084   2.3815 12.86769 2.980802 
1 1 1    9   10   32 o   18.609   2.6152   3.6892   0.6692   4.6019   1.3025   2.7249   1.3763   21.264   3.0627   15.954   4.2398 5.310648 5.230313 
1 1 1    9   10   33 o   37.632   1.6816   14.407   0.8815   18.073   1.8432   11.047   1.6896   42.278   2.1799   32.985   2.5611 9.292690 3.363211 
1 1 1    9   10   34 o   41.269   1.9118   17.604   1.0935   20.158   2.0890   14.798   2.2948   44.555   2.3442   37.983   3.0208 6.571640 3.823690 
1 1 1    9   10   35 o   43.125   1.9545   19.078   1.1877   19.467   2.2825   18.656   2.4760   43.638   2.6152   42.611   2.9054 1.027267 3.909068 
1 1 1    9   10   36 o   70.529   1.6147   50.020   1.5398   46.645   2.5774   55.029   3.8246   67.829   1.8999   73.229   2.6114 -5.399925 3.229445 
1 1 1    9   10   37 o   19.002   3.5218   4.1709   0.9597   3.8554   2.0398   4.4513   1.8125   18.212   5.2886   19.791   4.6523 -1.578869 7.043665 
1 1 1    9   10   38 o   53.231   1.7964   29.308   1.3349   28.545   2.9092   29.955   2.4668   52.429   2.7744   54.032   2.2827 -1.603485 3.592790 
1 1 1    9   10   39 o   45.584   1.5875   21.334   1.0191   18.619   1.9200   24.404   2.1719   42.498   2.2589   48.671   2.2312 -6.173500 3.175074 
1 1 1    9   10   40 o   17.231   4.0676   3.6603   1.2116   5.0811   2.4637   2.2856   2.3839   19.875   5.8255   14.587   5.6785 5.287081 8.135231 
1 1 1    9   10   41 o   15.521   3.7844   2.9587   1.0212   3.3577   1.8708   2.4791   2.2487   16.413   5.1361   14.630   5.5594 1.782707 7.568800 
1 1 1    9   11    0 o  428.242   3.6645  1835.40   22.188  1781.60   44.206  1889.63   44.547  421.937   5.2385  434.547   5.1257 -12.61081 7.328996 
1 1 1    9   11    1 o  292.138   2.6752  853.288   11.041  871.962   22.813  835.774   21.396  295.232   3.8635  289.045   3.7012 6.186554 5.350319 
1 1 1    9   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11    6 o  390.429   3.3404  1525.09   18.435  1537.12   37.660  1513.55   36.111  391.933   4.8043  388.925   4.6425 3.007477 6.680879 
1 1 1    9   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11    8 o  222.414   2.1227  494.168   6.6592  479.622   12.678  510.262   14.027  218.973   2.8949  225.855   3.1053 -6.881607 4.245356 
1 1 1    9   11    9 o  206.442   1.9426  419.475   5.5766  497.074   12.973  360.969   9.7812  222.916   2.9098  189.968   2.5744 32.94800 3.885220 
1 1 1    9   11   10 o  161.590   1.6221  257.748   3.6231  289.348   8.5371  234.449   6.2945  170.078   2.5098  153.102   2.0557 16.97548 3.244168 
1 1 1    9   11   11 o  113.272   1.3843  124.048   2.1435   99.312   3.5758  161.068   5.3514   99.646   1.7942  126.897   2.1086 -27.25063 2.768644 
1 1 1    9   11   12 o  452.411   3.7734  2050.60   24.139  2033.84   48.593  2067.14   47.966  450.566   5.3924  454.257   5.2796 -3.690918 7.546708 
1 1 1    9   11   13 o  149.559   1.5450  217.154   3.1589  271.777   7.8551  180.412   5.2838  164.820   2.3829  134.298   1.9672 30.52274 3.090028 
1 1 1    9   11   14 o  220.594   2.1015  486.305   6.5368  503.611   13.815  470.762   12.408  224.307   3.0794  216.882   2.8605 7.424667 4.203022 
1 1 1    9   11   15 f  271.526   3.8654   0.0000   0.0000  ?   ?   738.518   20.991  ?   ?   271.526   3.8654      ?      ? 
1 1 1    9   11   16 o  186.053   1.9480  346.487   5.1255  345.280   10.211  347.704   10.291  185.728   2.7490  186.378   2.7608 -0.6499786 3.896058 
1 1 1    9   11   17 o  496.872   4.2373  2479.75   29.743  2545.48   61.535  2418.25   57.569  503.188   6.1145  490.555   5.8678 12.63315 8.474555 
1 1 1    9   11   18 o  230.322   2.3195  531.398   7.5521  553.070   15.216  510.041   14.994  234.990   3.2375  225.654   3.3224 9.335709 4.638969 
1 1 1    9   11   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11   20 o  127.659   1.5016  163.042   2.7098  166.659   5.5388  159.578   5.3053  129.044   2.1461  126.275   2.1007 2.768974 3.003122 
1 1 1    9   11   21 o   93.014   1.2481   86.474   1.6319   85.104   3.0536   88.047   3.5051   92.227   1.6555   93.801   1.8684 -1.574219 2.496289 
1 1 1    9   11   22 o  148.248   1.7681  220.122   3.7064  224.836   7.4189  215.415   7.4066  149.837   2.4756  146.660   2.5251 3.177353 3.536229 
1 1 1    9   11   23 o  195.218   2.1374  383.273   5.8506  398.705   11.044  365.887   12.442  199.452   2.7685  190.984   3.2572 8.467255 4.274855 
1 1 1    9   11   24 o  101.767   1.4177  102.848   2.0240   90.507   3.6864  117.873   4.4882   95.061   1.9390  108.473   2.0688 -13.41174 2.835402 
1 1 1    9   11   25 o   23.135   1.9495   5.3682   0.6209   3.6649   1.1397   7.4066   1.3640   19.100   2.9836   27.170   2.5100 -8.070816 3.898993 
1 1 1    9   11   26 o   99.530   1.4320   99.294   1.9918   98.795   3.6526   99.892   4.3807   99.280   1.8395   99.780   2.1952 -0.5002594 2.864026 
1 1 1    9   11   27 o   69.440   1.2495   47.649   1.2084   55.800   2.7894   41.420   2.1320   74.594   1.8697   64.287   1.6582 10.30715 2.499064 
1 1 1    9   11   28 o   66.024   1.3327   43.969   1.2351   48.584   2.4177   39.150   2.5252   69.601   1.7368   62.447   2.0219 7.154182 2.665419 
1 1 1    9   11   29 o   39.724   1.6217   15.806   0.9069   13.781   1.7019   18.116   1.9415   37.011   2.2991   42.436   2.2876 -5.424591 3.243309 
1 1 1    9   11   30 o   31.250   1.8419   9.7127   0.7913   13.759   1.8186   6.5956   1.4008   36.946   2.4612   25.555   2.7408 11.39077 3.683723 
1 1 1    9   11   31 o   43.346   1.4432   18.971   0.8803   17.584   1.8094   20.284   1.7142   41.781   2.1654   44.911   1.9084 -3.129967 2.886338 
1 1 1    9   11   32 o   77.792   1.4907   60.845   1.6321   57.631   3.0474   64.552   3.5144   75.616   2.0151   79.968   2.1973 -4.352463 2.981414 
1 1 1    9   11   33 o   25.115   2.4999   6.4696   0.8569   6.3160   1.4776   6.6816   2.0398   24.869   2.9708   25.361   4.0216 -0.4913254 4.999866 
1 1 1    9   11   34 o   70.124   1.4871   49.665   1.4674   47.662   2.7433   51.969   3.1549   68.650   1.9980   71.598   2.2032 -2.948105 2.974286 
1 1 1    9   11   35 o   33.778   2.0484   11.716   0.9713   9.6829   1.8493   13.965   2.0459   30.656   3.0163   36.900   2.7723 -6.244457 4.096768 
1 1 1    9   11   36 f   41.661   2.0161   18.000   1.1793   16.042   2.4023   19.888   2.3163   39.329   3.0541   43.993   2.6325 -4.664471 4.032114 
1 1 1    9   11   37 o   24.605   2.3352   6.3596   0.8117   5.9597   1.5729   6.7860   1.6773   23.806   3.3035   25.403   3.3013 -1.597713 4.670359 
1 1 1    9   11   38 o   23.542   3.2711   6.3753   1.0452   5.1118   2.2641   7.4588   1.9415   20.692   5.4102   26.391   3.6783 -5.699097 6.542164 
1 1 1    9   11   39 o   14.511   3.8909   2.1192   1.1329   1.1735   2.3224   3.0198   2.2118   13.004   5.4080   16.019   5.5955 -3.015839 7.781816 
1 1 1    9   11   40 o   11.004   3.3270   0.4897   0.8965   0.7035   1.5176   0.1812   2.1903   10.666   4.3993   11.343   4.9922 -0.6765051 6.653983 
1 1 1    9   11   41 o   25.996   3.3363   8.0373   1.1957   7.3298   2.4054   8.7368   2.3777   24.400   5.0952   27.593   4.3086 -3.193420 6.672685 
1 1 1    9   12    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12    5 o  411.047   4.4377  1699.88   24.772  1639.78   58.534  1743.97   42.947  404.642   7.2328  417.452   5.1439 -12.80975 8.875413 
1 1 1    9   12    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12    7 o  263.569   2.4050  692.874   8.9379  745.629   19.003  646.029   16.874  273.011   3.4803  254.128   3.3201 18.88333 4.809956 
1 1 1    9   12    8 o   94.538   1.1437   88.422   1.5120  101.450   3.4161   78.078   2.7126  100.717   1.6959   88.358   1.5350 12.35909 2.287393 
1 1 1    9   12    9 o  266.106   2.4456  708.510   9.2029  720.469   18.447  696.603   18.364  268.348   3.4372  263.865   3.4799 4.483734 4.891218 
1 1 1    9   12   10 f  406.602   3.4818  1654.18   20.004  1703.05   41.303  1608.28   38.790  412.413   5.0075  400.791   4.8392 11.62244 6.963669 
1 1 1    9   12   11 o  627.357   6.3497  3903.95   53.047  3706.86   87.122  4210.79  135.629  607.914   7.1656  646.800   10.485 -38.88580 12.69933 
1 1 1    9   12   12 f  428.560   3.6892  1840.10   22.358  1840.16   44.458  1840.04   44.977  428.571   5.1868  428.548   5.2476 0.2337646E-01 7.378345 
1 1 1    9   12   13 o  143.559   1.5535  205.575   3.1379  196.172   5.8552  216.434   6.7615  140.035   2.0906  147.083   2.2985 -7.048676 3.107079 
1 1 1    9   12   14 o  257.577   2.4685  663.530   8.9691  645.430   17.096  683.507   18.868  253.898   3.3666  261.256   3.6111 -7.358154 4.936998 
1 1 1    9   12   15 o  339.807   3.0654  1155.96   14.706  1119.61   28.213  1195.54   30.717  334.253   4.2203  345.361   4.4471 -11.10822 6.130888 
1 1 1    9   12   16 o  183.168   1.9226  333.123   4.9359  373.278   10.989  300.377   8.9610  193.100   2.8453  173.237   2.5864 19.86334 3.845119 
1 1 1    9   12   17 o  230.144   2.1810  530.412   7.0955  553.608   14.343  507.703   14.042  235.127   3.0501  225.161   3.1182 9.966187 4.361929 
1 1 1    9   12   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12   20 o   74.958   1.1629   54.249   1.1937   41.288   1.9999   73.442   2.9614   64.241   1.5565   85.675   1.7283 -21.43375 2.325889 
1 1 1    9   12   21 o  125.921   1.4532  158.789   2.5852  154.644   5.2562  162.801   5.0872  124.300   2.1143  127.542   1.9943 -3.242142 2.906499 
1 1 1    9   12   22 o  126.193   1.5590  159.356   2.7804  163.608   5.7170  155.329   5.4129  127.829   2.2362  124.557   2.1728 3.271843 3.117977 
1 1 1    9   12   23 o  123.815   1.5859  152.815   2.7562  143.521   5.0657  163.906   6.0457  119.716   2.1157  127.914   2.3632 -8.197891 3.171897 
1 1 1    9   12   24 o  117.232   1.4484  136.220   2.3749  120.026   4.2639  156.580   5.3606  109.463   1.9477  125.002   2.1442 -15.53947 2.896732 
1 1 1    9   12   25 o   57.400   1.3772   32.718   1.0955   30.539   1.9261   35.592   2.5405   55.216   1.7442   59.585   2.1319 -4.369080 2.754470 
1 1 1    9   12   26 o   36.296   1.6271   13.128   0.8258   12.153   1.4899   14.340   1.8524   34.804   2.1404   37.788   2.4511 -2.983391 3.254118 
1 1 1    9   12   27 o   14.342   3.0046   1.9209   0.6878   3.4929   1.6036   0.7404   1.2042   18.179   4.4422   10.505   4.0469 7.673555 6.009240 
1 1 1    9   12   28 f   19.577   2.4627   3.9541   0.6589   5.1272   1.4008   2.9123   1.2442   22.534   3.1083   16.620   3.8207 5.913994 4.925344 
1 1 1    9   12   29 o   27.643   2.1439   7.6316   0.8187   10.488   1.8555   5.3760   1.4653   32.232   2.8783   23.053   3.1782 9.179110 4.287793 
1 1 1    9   12   30 o   90.673   1.3963   82.781   1.7815   84.928   3.4007   80.419   3.7417   91.940   1.8494   89.407   2.0925 2.533165 2.792665 
1 1 1    9   12   31 o  111.492   1.5875  123.549   2.4468  111.222   4.2455  140.320   5.7754  105.109   2.0196  117.875   2.4498 -12.76604 3.174916 
1 1 1    9   12   32 o   44.698   1.6025   20.187   1.0129   20.690   2.0490   19.695   2.0029   45.249   2.2641   44.147   2.2685 1.102703 3.205076 
1 1 1    9   12   33 o   13.947   3.3542   1.9140   0.7825   2.3962   1.7725   1.5329   1.4008   15.209   5.0193   12.685   4.4509 2.524112 6.708466 
1 1 1    9   12   34 o   37.392   1.7079   14.271   0.8969   16.371   1.8125   12.214   1.7756   40.164   2.2563   34.619   2.5645 5.545059 3.415795 
1 1 1    9   12   35 o   38.803   1.7206   15.360   0.9385   17.987   1.9569   12.939   1.8033   42.023   2.3283   35.583   2.5339 6.440159 3.441187 
1 1 1    9   12   36 o   67.119   1.5295   45.909   1.4416   45.751   2.6972   46.089   3.0966   67.082   2.0104   67.156   2.3055 -0.7367706E-01 3.058940 
1 1 1    9   12   37 o   30.827   2.2811   9.6594   0.9630   12.647   2.3900   7.6431   1.6128   34.581   3.4556   27.073   2.9786 7.508284 4.562183 
1 1 1    9   12   38 f   39.707   1.9181   16.419   1.0720   16.718   2.0459   16.091   2.2518   40.178   2.5461   39.236   2.8695 0.9421616 3.836258 
1 1 1    9   12   39 o   44.377   2.1686   20.891   1.3586   22.118   2.7064   19.655   2.7279   45.775   2.9562   42.978   3.1736 2.796871 4.337168 
1 1 1    9   12   40 o   11.978   3.7692   0.1332   1.2630   0.3840   2.2057  -0.2028   2.9553   11.616   5.0616   12.340   5.5863 -0.7236986 7.538313 
1 1 1    9   12   41 o   26.963   2.5206   7.5337   0.9013   5.5572   1.4193   10.973   2.4699   22.701   3.1260   31.225   3.9550 -8.523952 5.041211 
1 1 1    9   13    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   13    3 o  444.763   3.7188  1979.68   23.387  1921.89   46.430  2038.33   47.121  438.220   5.2976  451.306   5.2206 -13.08575 7.437657 
1 1 1    9   13    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   13    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   13    6 o  282.254   2.5790  793.904   10.254  733.940   19.197  862.657   22.011  270.861   3.5437  293.647   3.7479 -22.78574 5.157917 
1 1 1    9   13    7 o  136.707   1.5154  186.768   2.9257  172.176   5.6801  202.266   6.0334  131.205   2.1646  142.209   2.1213 -11.00403 3.030745 
1 1 1    9   13    8 o  251.982   2.3676  634.463   8.4269  591.771   16.285  680.248   17.464  243.208   3.3479  260.757   3.3488 -17.54814 4.735254 
1 1 1    9   13    9 o  213.910   2.0914  457.265   6.3121  507.005   13.105  411.046   12.177  225.121   2.9107  202.698   3.0038 22.42332 4.182714 
1 1 1    9   13   10 o  372.178   3.2538  1384.63   17.078  1337.31   32.437  1437.23   36.068  365.490   4.4375  378.866   4.7600 -13.37640 6.507643 
1 1 1    9   13   11 o  322.463   2.8614  1039.93   13.038  995.450   25.255  1087.40   26.951  315.345   4.0043  329.581   4.0886 -14.23599 5.722894 
1 1 1    9   13   12 o  159.553   1.6843  254.743   3.7984  243.072   7.5479  266.566   7.6462  155.872   2.4212  163.234   2.3421 -7.361740 3.368613 
1 1 1    9   13   13 o  124.816   1.3843  155.733   2.4414  160.773   5.0411  151.001   4.7339  126.772   1.9883  122.860   1.9266 3.911613 2.768556 
1 1 1    9   13   14 o  249.069   2.3869  620.582   8.3906  606.019   16.082  636.469   17.544  246.026   3.2683  252.111   3.4795 -6.084824 4.773738 
1 1 1    9   13   15 o  266.960   2.4941  713.807   9.4153  710.710   18.945  716.866   18.718  266.381   3.5560  267.539   3.4981 -1.158051 4.988179 
1 1 1    9   13   16 o  159.249   1.7360  253.282   3.8981  265.811   8.2637  242.095   7.3789  162.964   2.5354  155.533   2.3721 7.431046 3.472098 
1 1 1    9   13   17 o  265.848   2.5199  707.194   9.4616  741.209   19.701  675.763   18.205  271.982   3.6217  259.713   3.5048 12.26859 5.039843 
1 1 1    9   13   18 o  230.244   2.2281  529.652   7.2395  579.714   15.206  484.162   13.818  240.603   3.1601  219.884   3.1421 20.71930 4.456295 
1 1 1    9   13   19 o   30.659   1.5327   8.7905   0.6252   6.0242   0.9892   13.541   1.6988   24.536   2.0158   36.782   2.3093 -12.24633 3.065323 
1 1 1    9   13   20 o   55.352   1.1068   29.961   0.8479   24.533   1.4623   37.454   2.0183   49.521   1.4764   61.184   1.6494 -11.66318 2.213661 
1 1 1    9   13   21 o  165.590   1.7667  274.691   4.1342  281.137   8.1654  268.081   8.3743  167.564   2.4365  163.616   2.5591 3.947891 3.533493 
1 1 1    9   13   22 o   57.267   1.2431   32.409   0.9934   28.376   1.7664   37.592   2.2702   53.249   1.6586   61.284   1.8522 -8.034573 2.486290 
1 1 1    9   13   23 o   89.399   1.4397   79.309   1.7902   73.375   3.1734   86.990   4.1073   85.608   1.8534   93.190   2.2037 -7.581886 2.879497 
1 1 1    9   13   24 o   85.043   1.2454   72.297   1.4872   70.533   2.7617   74.355   3.2225   83.929   1.6453   86.157   1.8702 -2.227310 2.490864 
1 1 1    9   13   25 o   43.612   1.1913   18.717   0.7220   24.336   1.6650   14.414   1.2749   49.290   1.6890   37.934   1.6804 11.35640 2.382542 
1 1 1    9   13   26 o  128.591   1.5806  166.109   2.8706  174.020   5.7016  158.088   5.7815  131.692   2.1648  125.491   2.3036 6.201096 3.161108 
1 1 1    9   13   27 o   19.195   2.6364   4.1284   0.7630   7.4711   1.4684   0.5130   1.5882   27.246   2.6948   11.145   4.5323 16.10115 5.272883 
1 1 1    9   13   28 o   39.166   1.6234   15.266   0.8832   14.018   1.5575   16.902   2.0398   37.354   2.0848   40.977   2.4889 -3.623699 3.246720 
1 1 1    9   13   29 o   86.421   1.4006   74.791   1.7056   84.753   3.6157   65.894   3.2287   91.855   1.9682   80.988   1.9933 10.86643 2.801248 
1 1 1    9   13   30 o   29.836   1.8185   9.1269   0.7144   4.8323   1.2964   14.398   1.5913   21.846   2.9672   37.826   2.1034 -15.98049 3.637094 
1 1 1    9   13   31 o   29.356   2.0168   8.7052   0.8341   7.9442   1.5636   9.5754   1.7879   27.995   2.7927   30.717   2.9103 -2.722292 4.033500 
1 1 1    9   13   32 o   39.441   1.5995   15.708   0.8910   14.988   1.7142   16.487   1.8555   38.508   2.2257   40.374   2.2979 -1.865761 3.199080 
1 1 1    9   13   33 o   38.288   1.8246   14.667   0.9678   17.280   2.2825   12.743   1.6804   41.146   2.7736   35.430   2.3714 5.715996 3.649188 
1 1 1    9   13   34 o   54.548   1.4669   30.079   1.1269   34.511   2.3716   26.066   2.1473   58.383   2.0310   50.713   2.1172 7.670673 2.933855 
1 1 1    9   13   35 o   11.923   3.4276   0.3987   0.9800   1.8463   1.9077  -1.1305   2.0152   14.005   5.1657   9.8414   4.5067 4.163787 6.855283 
1 1 1    9   13   36 o   42.454   1.7227   18.718   1.0122   23.034   2.0244   14.402   2.0244   47.537   2.1293   37.370   2.7086 10.16677 3.445402 
1 1 1    9   13   37 o   13.180   3.5043   1.5290   0.8847   0.7680   1.5606   2.5252   2.0429   11.098   4.5001   15.262   5.3730 -4.164041 7.008592 
1 1 1    9   13   38 o   27.993   3.2072   8.9754   1.1956   6.0365   2.3255   12.085   2.4607   22.491   5.2586   33.496   3.6731 -11.00420 6.414432 
1 1 1    9   13   39 o   18.368   3.3554   4.0954   1.0346   5.9627   1.5483   0.3348   3.1181   23.585   3.2823   13.151   5.8533 10.43383 6.710755 
1 1 1    9   13   40 o   11.589   3.6345   0.1576   1.0907   0.8110   1.6036  -1.2319   3.4099   11.001   4.5272   12.176   5.6870 -1.175981 7.268937 
1 1 1    9   13   41 o   32.493   2.4630   11.683   1.1129   10.500   2.3624   12.736   2.1043   30.591   3.8612   34.396   3.0590 -3.804207 4.926066 
1 1 1    9   14    0 o  355.436   3.0734  1263.63   15.433  1278.88   31.804  1249.26   29.983  357.514   4.4480  353.358   4.2425 4.156006 6.146846 
1 1 1    9   14    1 o   98.829   2.3468   97.686   4.6387   97.686   4.6387  ?   ?    98.829   2.3468  ?   ?       ?      ? 
1 1 1    9   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   14    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   14    4 o  436.892   7.1363   0.0000   0.0000  ?   ?   1911.62   62.355  ?   ?   436.892   7.1363      ?      ? 
1 1 1    9   14    5 o  301.513   2.7023  906.058   11.475  842.729   21.458  978.852   24.665  290.236   3.6966  312.790   3.9428 -22.55417 5.404665 
1 1 1    9   14    6 o   99.364   1.2677   98.556   1.7766   88.034   3.4007  110.067   3.7202   93.821   1.8123  104.907   1.7731 -11.08570 2.535427 
1 1 1    9   14    7 o  626.943   7.6022  3949.04   67.392  3854.50  134.523  4043.95  135.045  619.394   10.859  634.492   10.642 -15.09778 15.20441 
1 1 1    9   14    8 o  137.388   1.4137  188.253   2.7397  173.110   5.1947  205.151   5.7969  131.559   1.9743  143.217   2.0238 -11.65790 2.827302 
1 1 1    9   14    9 o  192.963   1.8421  370.481   4.9990  338.380   9.2498  408.232   10.878  183.919   2.5146  202.007   2.6925 -18.08795 3.684118 
1 1 1    9   14   10 o  220.242   2.0394  485.228   6.3498  490.623   12.948  480.036   12.460  221.442   2.9237  219.043   2.8442 2.398956 4.078888 
1 1 1    9   14   11 o  403.419   3.4066  1628.19   19.409  1563.18   37.334  1698.58   40.424  395.055   4.7252  411.783   4.9085 -16.72836 6.813235 
1 1 1    9   14   12 o  268.440   2.4931  721.360   9.4622  724.491   19.194  718.316   18.662  269.011   3.5675  267.869   3.4835 1.141785 4.986144 
1 1 1    9   14   13 o  396.349   3.4235  1572.67   19.137  1524.39   36.388  1626.24   40.366  389.976   4.6654  402.721   5.0117 -12.74454 6.847091 
1 1 1    9   14   14 o   93.024   1.2114   86.106   1.5825  102.728   3.4191   71.783   2.9460  101.338   1.6870   84.710   1.7389 16.62766 2.422757 
1 1 1    9   14   15 o   90.313   1.6922   0.0000   0.0000  ?   ?    81.595   3.0566  ?   ?    90.313   1.6922      ?      ? 
1 1 1    9   14   16 o   55.057   1.0740   30.269   0.8340   27.012   1.5974   33.826   1.7449   51.964   1.5371   58.150   1.5003 -6.186192 2.147914 
1 1 1    9   14   17 o  103.171   2.7573   0.0000   0.0000  ?   ?   106.562   5.6893  ?   ?   103.171   2.7573      ?      ? 
1 1 1    9   14   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   14   19 o  114.690   1.3388  131.716   2.1669  134.354   4.2086  128.916   4.4667  115.877   1.8160  113.502   1.9677 2.374863 2.677600 
1 1 1    9   14   20 o  268.327   2.5354  720.057   9.6002  668.974   18.266  776.647   20.235  258.330   3.5354  278.325   3.6352 -19.99484 5.070875 
1 1 1    9   14   21 o   82.866   1.2745   68.616   1.4887   77.611   3.1119   60.368   2.8539   88.065   1.7668   77.666   1.8373 10.39885 2.548981 
1 1 1    9   14   22 o   94.151   1.3902   87.718   1.7972   81.709   3.0904   96.068   4.2947   90.355   1.7102   97.946   2.1924 -7.591263 2.780478 
1 1 1    9   14   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   14   24 o  163.684   1.8408  268.537   4.1866  265.989   7.5325  271.724   9.4249  162.870   2.3124  164.498   2.8647 -1.627441 3.681589 
1 1 1    9   14   25 o   42.603   1.4530   18.025   0.8677   21.504   1.9261   15.173   1.5790   46.307   2.0798   38.899   2.0296 7.407230 2.905980 
1 1 1    9   14   26 o   11.412   2.8540   1.0317   0.5893   1.8401   1.3179   0.3779   1.0660   13.581   4.3198   9.2423   3.7309 4.338647 5.707929 
1 1 1    9   14   27 o   46.567   1.3361   21.703   0.8695   21.166   1.5852   22.355   1.9261   45.944   1.7251   47.190   2.0408 -1.246861 2.672254 
1 1 1    9   14   28 o   61.589   1.3113   38.107   1.1394   34.480   2.2426   41.853   2.3163   58.600   1.9134   64.578   1.7934 -5.977859 2.622508 
1 1 1    9   14   29 o   91.211   1.3925   83.561   1.7956   81.543   3.5174   85.666   3.6680   90.090   1.9522   92.332   1.9863 -2.241714 2.785013 
1 1 1    9   14   30 o   37.021   1.7629   13.793   0.9188   13.133   1.7203   14.549   1.9722   36.088   2.3835   37.955   2.5981 -1.866329 3.525806 
1 1 1    9   14   31 o   56.242   1.3373   30.889   1.0323   24.899   1.7388   39.641   2.5405   49.759   1.7472   62.725   2.0252 -12.96588 2.674680 
1 1 1    9   14   32 o   52.344   1.6418   27.822   1.2071   29.264   2.3101   26.244   2.5283   53.815   2.1464   50.873   2.4849 2.941914 3.283534 
1 1 1    9   14   33 o   13.775   3.5357   1.5989   0.8668   2.1627   1.2872   0.4362   2.6542   14.225   4.2226   13.324   5.6723 0.9011316 7.071445 
1 1 1    9   14   34 o   67.206   1.6409   46.262   1.5427   53.130   3.0505   39.236   3.1212   72.387   2.1071   62.024   2.5161 10.36286 3.281812 
1 1 1    9   14   35 o   37.694   2.2018   15.581   1.0663   20.008   1.9354   10.150   2.3747   44.347   2.1821   31.041   3.8250 13.30544 4.403636 
1 1 1    9   14   36 f   65.915   1.6899   44.528   1.5741   47.155   3.1949   41.976   3.1027   67.855   2.3542   63.974   2.4250 3.880894 3.379759 
1 1 1    9   14   37 o   33.580   2.4989   12.097   1.1296   12.985   1.9784   10.915   2.6327   35.387   2.7953   31.773   4.1430 3.614109 4.997791 
1 1 1    9   14   38 o   10.595   3.4279  -0.4807   1.0021  -0.2181   1.4930  -1.0168   3.0474   9.2027   4.0775   11.987   5.5114 -2.784678 6.855802 
1 1 1    9   14   39 o   15.296   4.0442   2.2630   1.3358   4.0427   2.2487  -0.3410   3.2901   17.875   5.6384   12.718   5.7992 5.156984 8.088388 
1 1 1    9   14   40 o   14.356   3.2434   1.9559   0.9373  -0.7158   1.9968   4.3192   1.7664   9.7928   4.4851   18.920   4.6864 -9.127179 6.486836 
1 1 1    9   14   41 o   23.269   2.8350   6.3166   0.8859   7.8459   1.7388   4.7278   1.8063   26.842   3.2388   19.695   4.6539 7.147564 5.670008 
1 1 1    9   15    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   15    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   15    2 o  185.128   3.4573   0.0000   0.0000  ?   ?   342.847   12.801  ?   ?   185.128   3.4573      ?      ? 
1 1 1    9   15    3 o  293.830   2.6118  863.763   10.852  843.442   21.618  884.247   21.790  290.359   3.7226  297.302   3.6646 -6.942688 5.223665 
1 1 1    9   15    4 o  200.944   1.9172  400.170   5.3950  453.454   12.082  357.181   9.7474  212.917   2.8373  188.972   2.5791 23.94490 3.834303 
1 1 1    9   15    5 o  378.581   3.2192  1434.86   17.225  1471.18   34.139  1397.87   34.766  383.424   4.4519  373.737   4.6511 9.687317 6.438317 
1 1 1    9   15    6 o  251.606   2.2969  633.706   8.1645  598.099   16.272  669.560   16.386  244.506   3.3276  258.706   3.1669 -14.20020 4.593726 
1 1 1    9   15    7 o  494.229   4.0837  2445.59   28.532  2346.17   56.003  2548.85   58.165  483.991   5.7855  504.467   5.7650 -20.47598 8.167453 
1 1 1    9   15    8 o  170.660   1.6494  291.384   3.9794  287.631   8.0394  295.062   7.8797  169.571   2.3705  171.749   2.2939 -2.178207 3.298714 
1 1 1    9   15    9 o   70.450   0.9980   49.636   0.9927   49.604   1.9231   49.671   2.0521   70.426   1.3653   70.473   1.4559 -0.4742432E-01 1.995957 
1 1 1    9   15   10 o  228.989   2.1008  524.678   6.7977  524.842   13.283  524.507   13.922  229.028   2.8999  228.949   3.0405 0.7958984E-01 4.201679 
1 1 1    9   15   11 o  233.725   2.2467  545.484   7.3974  571.091   15.784  522.897   13.922  238.867   3.3039  228.582   3.0454 10.28549 4.493331 
1 1 1    9   15   12 o   99.211   1.2678   97.144   1.7539  113.311   4.0243   84.655   3.1089  106.428   1.8906   91.995   1.6897 14.43328 2.535654 
1 1 1    9   15   13 o  107.608   1.3580  115.790   2.0466  115.191   3.7816  116.496   4.4605  107.308   1.7620  107.907   2.0668 -0.5992508 2.715995 
1 1 1    9   15   14 o  180.047   1.8582  324.527   4.7276  327.982   9.2774  320.938   9.6399  181.028   2.5624  179.066   2.6917 1.962143 3.716369 
1 1 1    9   15   15 o   98.487   1.2625   95.238   1.7261  125.046   3.9967   72.579   3.0382  111.799   1.7874   85.175   1.7835 26.62451 2.525046 
1 1 1    9   15   16 o  234.243   2.3000  549.177   7.6144  573.803   15.658  525.865   14.822  239.349   3.2710  229.137   3.2344 10.21216 4.600050 
1 1 1    9   15   17 o  293.193   5.0146   0.0000   0.0000  ?   ?   862.685   29.405  ?   ?   293.193   5.0146      ?      ? 
1 1 1    9   15   18 o   21.863   2.2278   5.5921   0.5971   10.497   1.2503   1.1090   1.1428   32.389   1.9301   11.336   4.0158 21.05324 4.455578 
1 1 1    9   15   19 o   96.825   1.2266   93.792   1.6773  101.487   3.4283   86.421   3.2840  100.713   1.7020   92.936   1.7668 7.777229 2.453254 
1 1 1    9   15   20 o  151.951   1.7041  230.518   3.6528  252.404   7.7199  210.862   6.9335  158.776   2.4311  145.126   2.3888 13.65027 3.408289 
1 1 1    9   15   21 o  103.660   1.3614  107.548   1.9918  118.017   4.0827   97.576   3.8891  108.587   1.8799   98.732   1.9695 9.855003 2.722719 
1 1 1    9   15   22 o   43.075   1.4883   17.741   0.8686   12.088   1.4316   26.462   2.2088   34.745   2.0601   51.404   2.1484 -16.65917 2.976504 
1 1 1    9   15   23 o   98.292   1.4528   96.683   2.0168  100.645   4.1963   93.017   3.8830  100.225   2.0935   96.359   2.0149 3.865913 2.905569 
1 1 1    9   15   24 o  144.375   1.7321  209.046   3.5355  216.364   7.2008  201.987   6.9458  146.856   2.4516  141.894   2.4475 4.962234 3.464240 
1 1 1    9   15   25 o   35.754   1.7744   12.733   0.8869   10.052   1.6220   15.968   1.9569   31.631   2.5639   39.876   2.4537 -8.244785 3.548848 
1 1 1    9   15   26 o   38.605   1.6903   15.874   0.8462   20.542   1.5514   10.273   1.8616   45.269   1.7135   31.940   2.9143 13.32933 3.380683 
1 1 1    9   15   27 o   54.191   1.3272   29.500   1.0153   27.418   2.0275   31.589   2.0337   52.266   1.9396   56.115   1.8120 -3.848598 2.654346 
1 1 1    9   15   28 o   90.979   1.3937   83.159   1.7899   83.755   3.4683   82.523   3.6987   91.330   1.8988   90.627   2.0406 0.7029037 2.787360 
1 1 1    9   15   29 o   81.261   1.4680   66.389   1.6848   61.299   3.2932   71.722   3.4499   78.065   2.1093   84.457   2.0424 -6.392052 2.936024 
1 1 1    9   15   30 o   52.369   1.5139   27.622   1.1118   22.524   2.1228   33.230   2.3347   47.276   2.2451   57.463   2.0315 -10.18676 3.027760 
1 1 1    9   15   31 o   53.017   1.4277   28.232   1.0644   29.900   2.3040   26.800   1.9784   54.447   2.1158   51.587   1.9175 2.860168 2.855419 
1 1 1    9   15   32 o   23.408   2.4114   5.6226   0.7969   5.1456   1.5391   6.1348   1.6527   22.375   3.4393   24.442   3.3809 -2.067305 4.822824 
1 1 1    9   15   33 o   21.024   3.0350   4.7791   0.8698   5.3176   1.8555   4.3039   1.6374   22.148   4.3437   19.901   4.2398 2.247034 6.069902 
1 1 1    9   15   34 o   19.829   3.0724   4.3167   0.8392   3.8277   1.6497   4.8230   1.7080   18.616   4.4787   21.043   4.2072 -2.426964 6.144864 
1 1 1    9   15   35 o   32.771   2.0746   11.032   0.9528   13.483   2.0644   8.9303   1.7695   36.161   2.8544   29.380   3.0114 6.781784 4.149218 
1 1 1    9   15   36 o   33.969   1.9245   12.148   0.8922   15.987   1.8125   8.4265   1.7572   39.517   2.2933   28.421   3.0913 11.09526 3.849088 
1 1 1    9   15   37 o   19.411   3.3531   4.3187   0.9231   5.4866   1.9261   3.2440   1.7725   22.028   4.5273   16.793   4.9473 5.234964 6.706126 
1 1 1    9   15   38 o   23.177   3.3171   6.5185   1.0755   3.3178   2.2487   9.4525   2.0613   16.665   5.6534   29.689   3.4715 -13.02411 6.634130 
1 1 1    9   15   39 o   31.513   1.8820   10.407   0.8217   13.775   1.7879   7.5418   1.5206   36.331   2.4606   26.694   2.8483 9.637356 3.763926 
1 1 1    9   15   40 o   8.7653   2.9539  -1.4648   0.8490  -2.2149   1.3302  -0.1413   2.3470   6.3996   3.1279   11.131   5.0118 -4.731439 5.907783 
1 1 1    9   15   41 f   11.097   3.4766   0.2228   1.0882   0.7158   2.1627  -0.2765   2.1903   11.656   5.0444   10.538   4.7856 1.117372 6.953300 
1 1 1    9   16    0 o  480.316   4.8938  2330.77   31.962  2442.67   55.993  2181.93   74.474  493.986   5.6675  466.647   7.9797 27.33920 9.787589 
1 1 1    9   16    1 o  483.468   5.7078  2338.77   38.944  2436.16   81.777  2250.22   74.352  493.035   8.2932  473.901   7.8446 19.13391 11.41557 
1 1 1    9   16    2 o  398.305   3.4219  1583.82   19.213  1673.01   40.851  1504.62   36.274  408.856   4.9958  387.755   4.6775 21.10114 6.843750 
1 1 1    9   16    3 o  171.689   1.6770  294.799   4.0714  298.727   8.2360  290.958   8.0517  172.820   2.3828  170.558   2.3604 2.261780 3.354006 
1 1 1    9   16    4 o  143.116   1.4655  204.679   2.9625  189.631   5.7508  220.668   6.1102  137.695   2.0882  148.537   2.0568 -10.84169 2.931057 
1 1 1    9   16    5 o  291.831   2.5772  852.104   10.630  850.587   20.834  853.684   21.704  291.569   3.5728  292.093   3.7152 -0.5238037 5.154365 
1 1 1    9   16    6 o  209.288   2.0490  437.371   6.0430  454.883   12.844  421.810   11.412  213.233   3.0117  205.342   2.7789 7.891342 4.097901 
1 1 1    9   16    7 o  111.726   1.3695  124.816   2.1522  125.445   4.5865  124.259   4.0550  111.990   2.0477  111.462   1.8190 0.5278931 2.738991 
1 1 1    9   16    8 o  320.132   2.8045  1025.66   12.690  1018.37   24.852  1033.28   25.931  318.975   3.8957  321.290   4.0354 -2.315735 5.608995 
1 1 1    9   16    9 o   23.625   1.4069   5.5808   0.4667   6.6509   0.9800   4.6080   0.8909   25.786   1.9002   21.463   2.0754 4.323023 2.813865 
1 1 1    9   16   10 o   20.416   1.5555   4.1644   0.4462   4.2516   0.9615   4.0888   0.8325   20.615   2.3321   20.217   2.0589 0.3976250 3.110912 
1 1 1    9   16   11 f  123.112   1.4120  150.826   2.4299  160.595   5.4282  142.909   4.3991  126.698   2.1422  119.525   1.8402 7.172783 2.824086 
1 1 1    9   16   12 o   89.500   1.1314   78.679   1.4077   96.018   3.2840   65.670   2.4637   97.974   1.6759   81.027   1.5203 16.94701 2.262780 
1 1 1    9   16   13 o  176.825   1.8354  312.883   4.5837  311.574   8.8934  314.275   9.4587  176.447   2.5201  177.202   2.6689 -0.7547455 3.670708 
1 1 1    9   16   14 o  172.059   1.8534  295.566   4.4994  318.213   9.5017  275.196   8.5463  178.301   2.6645  165.817   2.5770 12.48402 3.706843 
1 1 1    9   16   15 o  211.331   2.0595  447.180   6.1547  454.327   12.325  440.051   12.294  213.019   2.8929  209.642   2.9322 3.376892 4.119037 
1 1 1    9   16   16 o   82.088   1.8940   65.847   2.0849   76.189   5.3576   59.259   3.4130   87.225   3.0711   76.952   2.2176 10.27335 3.788086 
1 1 1    9   16   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   16   18 o  245.273   2.3108  602.641   8.0146  612.784   16.214  592.727   15.848  247.312   3.2780  243.234   3.2579 4.078262 4.621608 
1 1 1    9   16   19 o   64.615   1.2811   40.682   1.1400   51.161   2.7679   33.343   1.9384   71.501   1.9355   57.728   1.6789 13.77303 2.562251 
1 1 1    9   16   20 o  118.570   1.5806  140.744   2.6503  141.214   5.3176  140.277   5.2838  118.767   2.2387  118.373   2.2319 0.3942642 3.161154 
1 1 1    9   16   21 o   38.610   1.5651   14.521   0.8322   10.577   1.4285   20.026   1.9937   32.501   2.1976   44.720   2.2291 -12.21972 3.130251 
1 1 1    9   16   22 o   70.969   2.5972   50.485   3.6864   50.485   3.6864  ?   ?    70.969   2.5972  ?   ?       ?      ? 
1 1 1    9   16   23 o   59.878   1.1907   35.803   0.9923   46.396   2.1535   26.751   1.8401   68.074   1.5817   51.682   1.7802 16.39199 2.381408 
1 1 1    9   16   24 o  114.572   1.5277  131.855   2.4664  136.947   4.7739  126.413   5.1026  116.881   2.0422  112.263   2.2726 4.617958 3.055384 
1 1 1    9   16   25 o   49.002   1.2697   24.482   0.8589   29.623   1.6773   19.086   1.7603   54.380   1.5422   43.624   2.0175 10.75681 2.539463 
1 1 1    9   16   26 o   89.421   1.3582   79.946   1.7087   75.663   3.1826   84.910   3.6895   86.858   1.8321   91.985   2.0055 -5.127800 2.716320 
1 1 1    9   16   27 o   31.741   2.2145   10.478   0.9443   14.515   1.9261   6.5956   1.8524   37.973   2.5362   25.509   3.6309 12.46412 4.429010 
1 1 1    9   16   28 o   74.170   1.2218   55.241   1.2774   56.122   2.4545   54.285   2.6634   74.799   1.6407   73.540   1.8109 1.259071 2.443609 
1 1 1    9   16   29 o  126.804   1.6441  162.186   2.9304  165.040   5.5450  158.988   6.2147  128.051   2.1651  125.557   2.4748 2.494209 3.288246 
1 1 1    9   16   30 o  106.743   1.4869  114.886   2.2388  117.808   4.3407  111.775   4.6234  108.180   2.0062  105.305   2.1952 2.875145 2.973888 
1 1 1    9   16   31 o   47.916   1.6069   23.239   1.0820   23.848   2.0521   22.561   2.2886   48.615   2.1106   47.217   2.4235 1.397659 3.213734 
1 1 1    9   16   32 f   73.285   1.5412   54.647   1.5743   57.861   2.9338   50.925   3.3976   75.714   1.9374   70.856   2.3976 4.857300 3.082496 
1 1 1    9   16   33 o   39.771   1.7340   15.946   0.9657   14.257   1.7449   18.039   2.1627   37.468   2.3285   42.075   2.5701 -4.606747 3.468036 
1 1 1    9   16   34 o   61.814   1.5827   38.987   1.3764   42.117   2.6941   35.718   2.8140   64.425   2.0909   59.204   2.3765 5.220936 3.165383 
1 1 1    9   16   35 o   60.439   1.4193   37.012   1.2078   39.165   2.5928   35.134   2.2610   62.039   2.0896   58.839   1.9213 3.200317 2.838667 
1 1 1    9   16   36 o   43.278   1.6844   19.027   1.0057   20.911   2.3685   17.636   1.7480   44.995   2.6320   41.562   2.1029 3.433125 3.368879 
1 1 1    9   16   37 o   62.961   1.5006   40.430   1.3290   34.428   2.5037   47.220   2.8324   57.973   2.1594   67.949   2.0842 -9.976395 3.001124 
1 1 1    9   16   38 o   36.919   1.6370   14.039   0.8507   13.354   1.5913   14.825   1.8278   36.007   2.2097   37.831   2.4158 -1.824493 3.273982 
1 1 1    9   16   39 o   24.572   2.8433   6.8092   0.9510   6.2454   2.0122   7.3144   1.8033   23.157   4.5054   25.986   3.4696 -2.829632 5.686560 
1 1 1    9   16   40 o   24.750   3.0254   7.0903   1.0149   6.8813   2.2272   7.2653   1.8647   23.856   4.8367   25.645   3.6356 -1.788757 6.050723 
1 1 1    9   17    0 f  381.923   3.2196  1455.83   17.320  1535.93   37.048  1385.51   32.526  391.751   4.7285  372.095   4.3707 19.65604 6.439107 
1 1 1    9   17    1 o  351.403   3.0044  1228.83   14.821  1335.43   32.563  1139.79   27.203  365.300   4.4570  337.505   4.0299 27.79465 6.008798 
1 1 1    9   17    2 o  297.569   2.5294  885.957   10.644  875.310   21.304  896.587   21.271  295.782   3.6014  299.357   3.5527 -3.575317 5.058801 
1 1 1    9   17    3 o  378.108   3.2240  1428.87   17.212  1494.58   35.982  1368.62   32.993  386.422   4.6558  369.794   4.4610 16.62735 6.448064 
1 1 1    9   17    4 o  143.251   1.4564  204.932   2.9464  193.732   5.6586  217.098   6.1471  139.175   2.0329  147.328   2.0862 -8.153183 2.912894 
1 1 1    9   17    5 o   93.489   1.1944   87.487   1.5766   93.966   3.1764   81.101   3.1304   96.930   1.6385   90.049   1.7381 6.880547 2.388710 
1 1 1    9   17    6 o  150.734   1.4745  227.363   3.1411  237.183   6.2853  217.553   6.2792  153.990   2.0408  147.478   2.1288 6.511459 2.949056 
1 1 1    9   17    7 o  106.394   1.2375  111.742   1.8281  126.978   4.2516  100.248   3.2072  112.672   1.8867  100.117   1.6017 12.55598 2.474922 
1 1 1    9   17    8 o   43.261   1.5445   18.718   1.3363   18.718   1.3363  ?   ?    43.261   1.5445  ?   ?       ?      ? 
1 1 1    9   17    9 o  327.536   2.8429  1073.90   13.164  1058.24   25.845  1090.15   26.831  325.108   3.9748  329.964   4.0657 -4.855804 5.685856 
1 1 1    9   17   10 o   69.879   1.0970   48.512   1.0775   42.606   1.9876   55.505   2.3531   65.266   1.5227   74.493   1.5794 -9.227051 2.193902 
1 1 1    9   17   11 o  277.037   2.5916  768.607   10.153  769.809   20.416  767.419   20.198  277.251   3.6820  276.824   3.6482 0.4270325 5.183283 
1 1 1    9   17   12 o  200.259   1.8827  397.219   5.2740  454.192   11.892  351.814   9.4771  213.021   2.7912  187.497   2.5273 25.52362 3.765357 
1 1 1    9   17   13 o   46.231   0.9838   21.546   0.6342   17.040   1.2472   26.207   1.2902   41.274   1.5109   51.188   1.2603 -9.913822 1.967545 
1 1 1    9   17   14 o   88.402   1.1980   78.248   1.4960   81.712   2.9676   74.726   3.0167   90.378   1.6418   86.426   1.7453 3.951714 2.396093 
1 1 1    9   17   15 o  111.313   1.3779  122.952   2.1516  146.912   4.7339  102.989   3.9444  121.172   1.9534  101.454   1.9440 19.71799 2.755847 
1 1 1    9   17   16 o  240.086   3.3266  576.626   11.256  545.378   21.194  612.019   24.005  233.193   4.5442  246.978   4.8597 -13.78510 6.653295 
1 1 1    9   17   17 o  185.863   1.8931  345.812   4.9754  338.762   9.8580  352.997   10.045  183.950   2.6795  187.775   2.6749 -3.825607 3.786135 
1 1 1    9   17   18 o  258.777   2.5212  662.820   9.0999  583.093   16.159  765.600   20.831  241.222   3.3493  276.331   3.7693 -35.10867 5.042353 
1 1 1    9   17   19 o  110.459   1.3563  122.036   2.1177  126.453   4.3407  117.829   4.1349  112.409   1.9308  108.510   1.9053 3.899307 2.712591 
1 1 1    9   17   20 o   62.550   1.2028   38.990   1.0554   47.229   2.2702   31.832   1.9722   68.700   1.6523   56.399   1.7485 12.30153 2.405631 
1 1 1    9   17   21 o   69.621   1.3362   48.218   1.3065   40.550   2.4207   57.210   2.8385   63.645   1.9018   75.597   1.8774 -11.95259 2.672316 
1 1 1    9   17   22 o   73.431   1.6451   54.271   1.6978   59.056   3.3147   49.247   3.4806   76.774   2.1587   70.087   2.4830 6.686897 3.290209 
1 1 1    9   17   23 o   82.868   1.3320   69.379   1.5406   76.963   2.9491   61.084   3.2256   87.665   1.6820   78.070   2.0658 9.594299 2.664004 
1 1 1    9   17   24 o   74.647   1.2954   55.998   1.3623   60.752   2.6972   51.146   2.7525   77.866   1.7320   71.428   1.9268 6.437706 2.590771 
1 1 1    9   17   25 o  115.034   1.5928  132.415   2.5432  129.088   4.5404  136.652   5.7815  113.443   2.0012  116.624   2.4787 -3.180855 3.185689 
1 1 1    9   17   26 o   85.816   1.4617   73.948   1.7733   76.431   3.5543   71.476   3.5389   87.259   2.0366   84.374   2.0972 2.885605 2.923365 
1 1 1    9   17   27 o   24.150   1.8629   6.0139   0.6127   7.0134   1.1336   4.8384   1.3332   26.416   2.1456   21.885   3.0461 4.531147 3.725900 
1 1 1    9   17   28 o   70.517   1.3788   49.781   1.3656   47.469   2.5252   52.504   2.9737   68.759   1.8363   72.276   2.0572 -3.517647 2.757504 
1 1 1    9   17   29 o   54.704   1.2194   29.576   0.9277   25.430   1.6282   35.067   2.1565   50.333   1.6174   59.075   1.8253 -8.742004 2.438756 
1 1 1    9   17   30 o   14.605   3.4390   1.9906   0.8729   3.1672   1.8094   0.8940   1.6865   17.208   4.9758   12.001   4.7485 5.206689 6.878015 
1 1 1    9   17   31 o   8.5802   2.8796  -2.2637   0.9499  -1.4807   1.7357  -3.2102   2.0982   8.7377   4.0718   8.4227   4.0731 0.3149261 5.759281 
1 1 1    9   17   32 o   66.513   1.4246   44.739   1.3393   43.558   2.6972   45.905   2.6604   65.626   2.0550   67.400   1.9735 -1.774338 2.849193 
1 1 1    9   17   33 o   26.788   2.9437   7.6922   1.0680   5.8552   2.0705   9.6491   2.2057   23.109   4.6432   30.467   3.6198 -7.357983 5.887464 
1 1 1    9   17   34 o   35.080   1.9476   12.714   0.8933   13.016   1.4715   12.248   2.2733   35.814   2.0543   34.346   3.3094 1.468739 3.895173 
1 1 1    9   17   35 o   14.349   3.6281   1.6216   1.0618   3.1549   1.6804  -1.0107   2.8846   16.710   4.7832   11.987   5.4564 4.722939 7.256173 
1 1 1    9   17   36 o   35.522   2.0489   13.008   1.0126   11.984   1.7971   14.331   2.3194   34.052   2.6388   36.992   3.1350 -2.939651 4.097710 
1 1 1    9   17   37 o   12.502   3.5251   0.7954   1.0394   2.3378   1.9108  -1.0445   2.2794   14.623   5.1915   10.380   4.7700 4.242982 7.050163 
1 1 1    9   17   38 o   27.689   2.8550   8.4563   1.1149   9.4402   2.3224   7.5479   2.1443   29.283   3.9655   26.096   4.1084 3.186491 5.710011 
1 1 1    9   17   39 o   14.520   3.6912   2.2720   1.0183   3.0935   1.7357   1.1059   2.4637   16.056   4.9316   12.984   5.4935 3.072167 7.382368 
1 1 1    9   17   40 o   32.746   2.3722   11.668   1.0550   11.572   1.8217   11.800   2.5068   33.026   2.7579   32.466   3.8605 0.5600052 4.744483 
1 1 1    9   18    0 o  179.004   2.0739  321.705   5.0171  313.823   12.039  327.337   8.6016  177.105   3.3989  180.902   2.3774 -3.796631 4.147825 
1 1 1    9   18    1 f  525.667   5.3686  2771.78   37.905  2777.41   64.042  2763.62   92.876  526.568   6.0811  524.766   8.8493 1.801819 10.73726 
1 1 1    9   18    2 o  653.603   7.6686  4288.50   70.729  4099.46  134.799  4497.19  148.808  638.572   10.555  668.634   11.128 -30.06274 15.33718 
1 1 1    9   18    3 o  357.677   3.0652  1277.68   15.465  1352.92   32.701  1210.17   29.341  367.637   4.4475  347.718   4.2190 19.91852 6.130305 
1 1 1    9   18    4 o  575.095   6.7604  3323.70   54.978  3321.54  110.838  3325.84  109.087  574.885   9.6400  575.304   9.4808 -0.4191895 13.52089 
1 1 1    9   18    5 o  242.179   2.1399  586.819   7.3290  582.733   14.641  590.914   14.675  241.335   3.0334  243.023   3.0192 -1.688690 4.279853 
1 1 1    9   18    6 o  138.123   1.3638  189.261   2.6416  213.577   5.8675  169.350   4.8046  146.125   2.0077  130.121   1.8462 16.00388 2.727522 
1 1 1    9   18    7 o  139.381   1.4507  191.143   2.7993  222.259   6.6079  168.272   4.8568  149.059   2.2165  129.704   1.8723 19.35448 2.901451 
1 1 1    9   18    8 o  512.034   4.2520  2624.42   30.696  2526.85   58.150  2733.50   65.016  502.025   5.7915  522.044   6.2270 -20.01932 8.503993 
1 1 1    9   18    9 o  280.470   2.4997  785.846   9.8953  842.391   20.801  734.536   18.874  290.068   3.5855  270.871   3.4840 19.19608 4.999379 
1 1 1    9   18   10 f  206.328   1.9940  425.459   5.7935  437.413   12.343  414.886   10.918  209.047   2.9523  203.609   2.6811 5.437531 3.988004 
1 1 1    9   18   11 o   46.558   1.0126   21.232   0.6520   28.791   1.5237   15.578   1.1397   53.651   1.4200   39.464   1.4440 14.18644 2.025225 
1 1 1    9   18   12 o  273.531   2.5446  747.305   9.8179  822.924   20.739  679.326   18.644  286.632   3.6177  260.430   3.5795 26.20160 5.089245 
1 1 1    9   18   13 o  139.548   1.5503  194.368   3.0461  185.973   5.7108  203.965   6.5280  136.331   2.0945  142.765   2.2863 -6.434479 3.100626 
1 1 1    9   18   14 o  208.120   2.9396   0.0000   0.0000  ?   ?   433.695   12.236  ?   ?   208.120   2.9396      ?      ? 
1 1 1    9   18   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   18   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   18   17 o  144.186   1.7167  207.450   3.4685  216.471   7.6216  199.916   6.3652  147.043   2.5916  141.329   2.2519 5.713974 3.433319 
1 1 1    9   18   18 f   86.903   1.2439   75.519   1.5252   83.687   3.1519   67.860   2.9553   91.455   1.7232   82.352   1.7943 9.102745 2.487739 
1 1 1    9   18   19 o  209.190   2.0871  436.650   6.1450  406.505   11.446  471.592   13.268  201.441   2.8411  216.939   3.0580 -15.49763 4.174108 
1 1 1    9   18   20 o  148.691   1.6441  221.233   3.4539  236.270   7.1117  207.034   6.7154  153.600   2.3150  143.781   2.3353 9.818817 3.288277 
1 1 1    9   18   21 o  119.574   1.6030  143.242   2.7101  144.786   5.3729  141.671   5.4682  120.227   2.2345  118.920   2.2991 1.306160 3.206051 
1 1 1    9   18   22 o  194.304   2.0208  375.891   5.4390  353.559   9.5693  405.298   12.601  187.748   2.5484  200.861   3.1368 -13.11250 4.041566 
1 1 1    9   18   23 o   32.604   1.7296   10.514   0.7823   7.7476   1.3947   14.048   1.7818   27.786   2.5097   37.422   2.3806 -9.636229 3.459183 
1 1 1    9   18   24 o   43.717   1.4287   19.156   0.8798   18.957   1.6681   19.378   1.8616   43.483   1.9181   43.951   2.1179 -0.4674950 2.857341 
1 1 1    9   18   25 o   47.926   1.5080   23.172   1.0137   26.772   2.0398   19.615   2.0152   51.658   1.9743   44.193   2.2800 7.465393 3.016042 
1 1 1    9   18   26 o   94.001   1.3280   88.740   1.7628   91.705   3.4683   85.675   3.5850   95.610   1.8138   92.392   1.9401 3.218269 2.655909 
1 1 1    9   18   27 o   49.833   1.3786   24.940   0.9713   24.840   1.9108   25.043   1.9753   49.735   1.9210   49.932   1.9780 -0.1962624 2.757269 
1 1 1    9   18   28 o   26.682   1.9435   7.1655   0.7301   8.2452   1.5514   6.2054   1.3793   28.578   2.7143   24.786   2.7825 3.791687 3.887087 
1 1 1    9   18   29 o   16.812   3.3853   2.9937   0.8576   3.6372   1.6835   2.3255   1.7480   18.423   4.5823   15.202   4.9843 3.220660 6.770606 
1 1 1    9   18   30 o   31.975   1.9263   10.721   0.8169   12.509   1.4500   8.4142   1.8708   35.228   2.0580   28.721   3.2569 6.506548 3.852630 
1 1 1    9   18   31 o   67.652   1.4945   46.339   1.4235   48.335   2.7464   44.191   2.9553   69.209   1.9841   66.095   2.2356 3.113686 2.989082 
1 1 1    9   18   32 o   63.563   1.4237   40.848   1.2735   40.615   2.4054   41.109   2.7064   63.411   1.8967   63.715   2.1239 -0.3041954 2.847469 
1 1 1    9   18   33 o   41.690   1.5323   17.618   0.9007   18.112   1.9016   17.172   1.7111   42.221   2.2519   41.159   2.0787 1.062050 3.064628 
1 1 1    9   18   34 o   37.438   2.0085   14.463   1.0478   14.061   2.2979   14.801   1.9261   36.847   3.1181   38.028   2.5325 -1.180771 4.016995 
1 1 1    9   18   35 o   30.095   2.1753   9.3998   0.9231   8.5432   1.7449   10.362   1.9599   28.656   3.0445   31.533   3.1077 -2.877375 4.350526 
1 1 1    9   18   36 o   38.308   2.1426   15.275   1.1567   17.311   2.4361   13.434   2.2026   40.755   2.9887   35.861   3.0710 4.893055 4.285290 
1 1 1    9   18   37 o   58.099   1.5483   34.672   1.2649   34.225   2.3747   35.181   2.7064   57.794   2.0544   58.404   2.3170 -0.6102066 3.096632 
1 1 1    9   18   38 o   10.106   3.2768  -1.1110   1.0619   0.2734   1.6220  -3.7355   3.0751   10.185   4.3878   10.027   4.8680 0.1580610 6.553632 
1 1 1    9   18   39 o   31.220   2.7365   10.829   1.2080   10.512   2.3962   11.151   2.4361   30.737   3.8978   31.703   3.8420 -0.9660282 5.473019 
1 1 1    9   18   40 o   48.390   2.1418   25.195   1.4652   24.852   2.9553   25.531   2.9061   48.008   3.0779   48.771   2.9793 -0.7630043 4.283645 
1 1 1    9   19    0 o  398.320   4.7415  1590.10   26.701  1609.08   54.365  1571.78   52.473  400.644   6.7847  395.995   6.6254 4.648895 9.483074 
1 1 1    9   19    1 o  335.289   2.8661  1124.64   13.583  1154.51   27.872  1096.24   26.493  339.626   4.1034  330.952   4.0025 8.673859 5.732183 
1 1 1    9   19    2 o  181.183   2.4500  328.384   8.8781  328.384   8.8781  ?   ?   181.183   2.4500  ?   ?       ?      ? 
1 1 1    9   19    3 f  173.875   1.6145  300.847   3.9467  328.694   8.6016  277.236   7.2929  181.270   2.3726  166.481   2.1903 14.78902 3.229041 
1 1 1    9   19    4 f  268.197   2.3922  719.704   9.0711  727.213   18.420  712.418   17.873  269.573   3.4165  266.820   3.3492 2.752594 4.784301 
1 1 1    9   19    5 o  147.551   1.4923  217.662   3.1124  224.858   6.3805  210.810   6.0764  149.931   2.1278  145.172   2.0928 4.758377 2.984559 
1 1 1    9   19    6 o  223.414   2.0053  499.393   6.3304  531.167   12.875  468.658   12.454  230.407   2.7939  216.421   2.8772 13.98528 4.010539 
1 1 1    9   19    7 o   65.522   1.0150   42.497   0.9306   48.682   2.0951   37.555   1.6742   69.766   1.5015   61.278   1.3661 8.488445 2.029978 
1 1 1    9   19    8 o   62.185   0.9498   38.596   0.8337   36.096   1.5913   41.346   1.7510   60.075   1.3244   64.295   1.3617 -4.220291 1.899571 
1 1 1    9   19    9 o  110.966   1.3107  123.124   2.0557  129.488   4.2025  117.031   4.0243  113.772   1.8469  108.161   1.8603 5.611176 2.621427 
1 1 1    9   19   10 o  120.925   1.3666  146.248   2.3353  155.157   4.7647  137.684   4.5803  124.536   1.9130  117.313   1.9522 7.222931 2.733218 
1 1 1    9   19   11 o  160.125   1.5792  255.107   3.5579  286.946   7.7169  227.868   6.6017  169.341   2.2785  150.909   2.1873 18.43199 3.158475 
1 1 1    9   19   12 o  255.110   2.5349  651.412   9.1387  625.136   17.747  679.308   18.841  249.815   3.5520  260.406   3.6175 -10.59090 5.069852 
1 1 1    9   19   13 o  133.377   1.5196  176.575   2.8456  204.312   6.2699  153.526   5.2101  142.888   2.1940  123.866   2.1031 19.02201 3.039217 
1 1 1    9   19   14 o  208.268   2.0404  433.661   5.9719  424.731   11.145  443.968   12.866  205.977   2.7054  210.558   3.0551 -4.581100 4.080821 
1 1 1    9   19   15 o  167.566   2.8764   0.0000   0.0000  ?   ?   281.112   9.6399  ?   ?   167.566   2.8764      ?      ? 
1 1 1    9   19   16 o  114.020   1.9426  130.087   4.4298  130.087   4.4298  ?   ?   114.020   1.9426  ?   ?       ?      ? 
1 1 1    9   19   17 o   61.533   1.2595   37.871   1.0950   38.489   2.2548   37.288   2.1289   62.020   1.8178   61.046   1.7437 0.9739189 2.518902 
1 1 1    9   19   18 o  261.648   2.4983  685.385   9.2275  659.079   17.667  714.147   19.317  256.416   3.4450  266.880   3.6190 -10.46417 4.996502 
1 1 1    9   19   19 o  142.181   1.6228  201.118   3.2418  223.887   7.1086  182.028   5.9597  149.525   2.3771  134.837   2.2100 14.68800 3.245658 
1 1 1    9   19   20 f  114.127   1.4552  130.415   2.3485  133.466   4.7217  127.396   4.6725  115.456   2.0448  112.798   2.0712 2.657936 2.910485 
1 1 1    9   19   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   19   22 o  107.346   1.3699  115.831   2.0690  123.986   4.0274  107.216   4.2547  111.257   1.8099  103.435   2.0567 7.822273 2.739706 
1 1 1    9   19   23 o   93.413   1.3465   87.448   1.7733   87.199   3.3884   87.721   3.7202   93.283   1.8162   93.543   1.9885 -0.2596130 2.693083 
1 1 1    9   19   24 o   97.486   1.3878   94.613   1.8961   86.455   3.4468  104.589   4.2148   92.863   1.8558  102.108   2.0639 -9.245125 2.775556 
1 1 1    9   19   25 o   65.119   1.1670   42.579   1.0710   44.194   2.0736   40.854   2.2149   66.407   1.5613   63.832   1.7349 2.574291 2.334024 
1 1 1    9   19   26 o   13.791   3.2017   1.8595   0.7164   1.7418   1.6404   1.9507   1.2718   13.776   4.8182   13.805   4.2177 -0.2870178E-01 6.403426 
1 1 1    9   19   27 o   73.788   1.4068   54.927   1.4507   67.031   3.0013   43.604   2.8078   81.714   1.8365   65.861   2.1316 15.85272 2.813611 
1 1 1    9   19   28 o   84.913   1.4446   72.771   1.7212   76.465   3.2747   68.678   3.6280   87.231   1.8771   82.595   2.1963 4.635551 2.889114 
1 1 1    9   19   29 o   11.075   3.1331   0.6755   0.7269   0.5652   1.2810   0.8202   1.6804   10.280   4.1147   11.869   4.7260 -1.588724 6.266244 
1 1 1    9   19   30 o   44.882   1.5797   20.188   0.9927   18.438   1.7971   22.349   2.2180   42.751   2.1019   47.013   2.3589 -4.262180 3.159483 
1 1 1    9   19   31 o   30.873   1.9689   9.6836   0.8530   7.9473   1.6067   11.649   1.8186   27.911   2.8782   33.834   2.6875 -5.923626 3.937886 
1 1 1    9   19   32 o   37.725   1.9318   14.556   1.0280   13.775   2.0920   15.311   2.0214   36.694   2.8507   38.757   2.6078 -2.063103 3.863517 
1 1 1    9   19   33 f   54.864   1.7240   30.690   1.3292   30.652   2.4975   30.732   2.8416   54.897   2.2748   54.831   2.5912 0.6571579E-01 3.448054 
1 1 1    9   19   34 o   48.493   1.7249   24.054   1.1514   24.023   2.0337   24.094   2.6542   48.602   2.0922   48.383   2.7429 0.2184906 3.449733 
1 1 1    9   19   35 o   15.568   3.2805   2.3517   0.9745   4.5281   1.6681  -0.7066   2.3439   20.131   4.2725   11.006   4.9792 9.124281 6.560998 
1 1 1    9   19   36 o   34.824   2.2637   12.604   1.0864   11.701   1.8862   13.830   2.5620   33.561   2.8101   36.087   3.5498 -2.525589 4.527480 
1 1 1    9   19   37 o   11.471   3.2621   0.7896   0.8328  -0.1260   1.5544   1.8463   1.7940   9.5054   4.1926   13.436   4.9987 -3.930714 6.524175 
1 1 1    9   19   38 o   17.598   3.7350   3.8388   0.9989   4.0458   2.1473   3.6587   1.8678   17.922   5.4814   17.275   5.0750 0.6461163 7.470024 
1 1 1    9   19   39 o   19.208   3.7223   4.6875   1.0588   3.8799   2.2579   5.4006   1.9937   17.336   5.6649   21.080   4.8301 -3.744415 7.444549 
1 1 1    9   19   40 o   28.200   2.2192   8.6215   0.8824   7.6523   1.6927   9.6768   1.8432   26.508   3.1927   29.892   3.0831 -3.383438 4.438371 
1 1 1    9   20    0 o  262.823   5.2972  691.931   27.845  691.931   27.845  ?   ?   262.823   5.2972  ?   ?       ?      ? 
1 1 1    9   20    1 o  274.992   2.3315  756.711   9.0643  756.870   18.398  756.556   17.867  275.018   3.3449  274.967   3.2489 0.5160522E-01 4.663012 
1 1 1    9   20    2 o  248.403   2.1355  617.357   7.5014  607.073   14.887  627.803   15.120  246.318   3.0219  250.488   3.0182 -4.170425 4.270980 
1 1 1    9   20    3 o  422.400   3.4842  1786.14   20.784  1816.96   43.106  1757.44   40.136  425.898   5.0606  418.901   4.7906 6.997223 6.968475 
1 1 1    9   20    4 f  341.758   2.9094  1167.96   14.035  1130.53   26.874  1208.88   29.378  336.044   3.9986  347.472   4.2273 -11.42731 5.818821 
1 1 1    9   20    5 o  182.485   1.7200  332.798   4.4340  347.532   9.2006  319.091   8.5586  186.379   2.4683  178.592   2.3961 7.786575 3.440022 
1 1 1    9   20    6 o  126.145   1.2893  159.118   2.2991  156.021   4.5005  162.352   4.7002  124.891   1.8018  127.399   1.8447 -2.508011 2.578593 
1 1 1    9   20    7 o  235.202   2.1580  551.346   7.1423  596.346   15.449  512.655   13.283  244.082   3.1647  226.323   2.9346 17.75867 4.315942 
1 1 1    9   20    8 o   92.301   1.1510   82.857   1.4564  103.219   3.5881   68.945   2.4515  101.580   1.7661   83.023   1.4764 18.55641 2.301942 
1 1 1    9   20    9 o   74.889   1.0687   55.758   1.1257   63.492   2.4453   49.161   2.0859   79.671   1.5346   70.106   1.4877 9.564995 2.137340 
1 1 1    9   20   10 o  158.795   1.6193  252.601   3.6308  265.209   7.1946  239.757   7.3298  162.803   2.2096  154.788   2.3677 8.015823 3.238568 
1 1 1    9   20   11 o  196.779   2.0565  387.348   5.7190  404.419   11.784  371.251   11.111  200.986   2.9316  192.572   2.8850 8.414764 4.113084 
1 1 1    9   20   12 o  114.738   1.3378  130.629   2.1545  153.738   4.7432  111.397   3.9475  123.959   1.9132  105.518   1.8705 18.44042 2.675683 
1 1 1    9   20   13 o   94.856   1.5464   90.010   2.9338   90.010   2.9338  ?   ?    94.856   1.5464  ?   ?       ?      ? 
1 1 1    9   20   14 o  195.455   2.9134  381.433   8.0178  412.400   17.265  354.582   14.970  202.817   4.2562  188.093   3.9794 14.72371 5.826732 
1 1 1    9   20   15 o   78.228   2.3621   0.0000   0.0000  ?   ?    61.249   3.6956  ?   ?    78.228   2.3621      ?      ? 
1 1 1    9   20   16 o   96.528   1.3406   92.939   1.8198   88.504   3.3853   98.095   3.9352   94.049   1.7998   99.007   1.9873 -4.958412 2.681175 
1 1 1    9   20   17 o   60.412   1.1605   36.680   0.9803   38.609   1.8401   34.480   2.0982   62.123   1.4810   58.701   1.7872 3.421265 2.321079 
1 1 1    9   20   18 f  149.816   1.7344  224.989   3.6680  216.708   7.4865  232.943   7.1915  147.103   2.5446  152.530   2.3574 -5.426575 3.468802 
1 1 1    9   20   19 o  277.638   2.5868  773.204   10.144  759.180   19.609  788.235   21.016  275.057   3.5645  280.219   3.7498 -5.162476 5.173650 
1 1 1    9   20   20 o  161.145   1.8581  260.251   4.2319  258.917   8.2821  261.645   8.6538  160.730   2.5764  161.560   2.6782 -0.8300323 3.716263 
1 1 1    9   20   21 o   59.679   1.3176   36.104   1.0931   41.681   2.1135   30.130   2.2641   64.521   1.6379   54.837   2.0644 9.683750 2.635180 
1 1 1    9   20   22 o   78.990   1.2495   62.626   1.3894   60.002   2.8938   65.050   2.6726   77.387   1.8697   80.593   1.6581 -3.205513 2.499020 
1 1 1    9   20   23 o   53.048   1.2723   27.780   0.9266   25.301   1.5852   31.267   2.2303   50.256   1.5771   55.839   1.9971 -5.582443 2.544682 
1 1 1    9   20   24 o  128.547   1.5195  165.839   2.7324  165.624   5.0350  166.094   5.9750  128.496   1.9592  128.598   2.3231 -0.1017609 3.038990 
1 1 1    9   20   25 o   23.433   2.1842   5.4233   0.7095   7.1240   1.6620   4.1564   1.2380   26.568   3.1277   20.298   3.0495 6.269993 4.368303 
1 1 1    9   20   26 f   68.989   1.2702   47.809   1.2351   53.520   2.5252   42.341   2.4177   73.035   1.7288   64.944   1.8614 8.091141 2.540317 
1 1 1    9   20   27 o   63.652   1.3287   40.805   1.1840   42.166   2.2149   39.242   2.5436   64.820   1.7085   62.485   2.0354 2.334988 2.657418 
1 1 1    9   20   28 o   31.681   1.9951   10.087   0.8866   9.2590   1.6189   11.090   1.9599   30.271   2.6741   33.090   2.9615 -2.819294 3.990146 
1 1 1    9   20   29 o   59.779   1.4665   35.914   1.2333   41.924   2.6143   30.548   2.3347   64.511   2.0262   55.048   2.1206 9.462631 2.933022 
1 1 1    9   20   30 o   19.148   2.9391   3.9217   0.7739   4.7954   1.6558   3.1549   1.4531   21.201   4.0500   17.095   4.2603 4.105299 5.878142 
1 1 1    9   20   31 o   46.920   1.6367   22.482   1.0588   23.605   1.9108   21.086   2.3747   48.333   1.9767   45.507   2.6091 2.826054 3.273319 
1 1 1    9   20   32 o   21.833   2.8762   5.0012   0.8272   4.1963   1.3885   6.1870   2.0459   19.815   3.6397   23.851   4.4544 -4.035721 5.752357 
1 1 1    9   20   33 o   49.757   1.5809   25.082   1.1031   23.826   2.0244   26.585   2.4238   48.449   2.0893   51.066   2.3732 -2.617977 3.161818 
1 1 1    9   20   34 o   37.778   1.9370   14.523   1.0177   10.961   1.8248   19.016   2.3009   32.582   2.8003   42.974   2.6771 -10.39138 3.874086 
1 1 1    9   20   35 o   38.428   1.9705   15.324   1.0498   15.369   1.8893   15.268   2.3624   38.652   2.4440   38.205   3.0917 0.4469337 3.941032 
1 1 1    9   20   36 o   29.471   2.5264   9.2561   1.0461   8.9026   1.9446   9.6676   2.2641   28.975   3.3556   29.967   3.7776 -0.9917946 5.052786 
1 1 1    9   20   37 o   20.542   3.4334   5.0502   1.0665   2.7003   2.1995   7.2622   2.0705   15.399   5.5596   25.686   4.0305 -10.28736 6.866875 
1 1 1    9   20   38 o   9.4060   3.0123  -0.5527   0.8544   0.0522   1.4285  -1.4531   2.1258   9.3395   4.0714   9.4725   4.4407 -0.1329832 6.024645 
1 1 1    9   20   39 o   10.820   3.2982   0.4524   0.8883   0.7127   1.4531   0.0430   2.2856   10.434   4.3043   11.206   4.9986 -0.7719564 6.596473 
1 1 1    9   21    0 o   14.925   3.6268   1.9338   0.9423   1.1305   1.7818   2.8355   1.9999   12.927   4.9381   16.922   5.3132 -3.994322 7.253604 
1 1 1    9   21    1 o   79.250   1.2928   62.813   2.0490   62.813   2.0490  ?   ?    79.250   1.2928  ?   ?       ?      ? 
1 1 1    9   21    2 o  305.561   2.7181  931.023   11.689  1001.49   25.236  870.226   21.774  316.276   3.9896  294.847   3.6925 21.42905 5.436137 
1 1 1    9   21    3 o  193.594   1.7677  373.555   4.8227  409.036   10.313  342.386   9.0593  202.195   2.5502  184.993   2.4486 17.20151 3.535378 
1 1 1    9   21    4 o  168.937   1.5787  284.464   3.7517  268.253   6.9765  303.323   8.1162  163.753   2.1302  174.121   2.3306 -10.36871 3.157459 
1 1 1    9   21    5 o  235.523   2.1077  555.160   7.0201  548.831   13.965  561.558   14.116  234.173   2.9818  236.873   2.9796 -2.699783 4.215386 
1 1 1    9   21    6 o  123.083   1.3176  150.277   2.2753  171.749   5.0411  132.612   4.1472  131.028   1.9237  115.138   1.8010 15.89005 2.635163 
1 1 1    9   21    7 o  170.419   1.6893  290.213   4.0663  272.499   7.8397  309.301   8.4480  165.024   2.3753  175.813   2.4025 -10.78966 3.378528 
1 1 1    9   21    8 o   99.975   1.1601   99.102   1.6271  114.515   3.6065   86.434   2.9645  106.994   1.6854   92.956   1.5946 14.03794 2.320162 
1 1 1    9   21    9 o   99.870   1.1882   98.575   1.6593  115.993   3.7540   84.778   2.9737  107.679   1.7431   92.060   1.6151 15.61948 2.376340 
1 1 1    9   21   10 o   79.388   1.1207   62.517   1.2482   71.215   2.7679   55.373   2.2733   84.374   1.6402   74.401   1.5277 9.972572 2.241496 
1 1 1    9   21   11 o  132.298   1.5598  173.426   2.8890  198.242   6.4850  153.489   5.2101  140.745   2.3038  123.852   2.1034 16.89344 3.119565 
1 1 1    9   21   12 o   60.457   1.1038   36.579   0.9356   36.763   1.7418   36.366   2.0214   60.623   1.4366   60.292   1.6763 0.3310318 2.207697 
1 1 1    9   21   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   21   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   21   15 o   37.881   1.4261   14.418   0.7410   20.029   1.6097   9.6307   1.3732   44.742   1.7989   31.020   2.2134 13.72149 2.852217 
1 1 1    9   21   16 o   34.064   1.4973   11.640   0.7128   11.925   1.3210   11.305   1.5483   34.521   1.9133   33.606   2.3036 0.9154205 2.994512 
1 1 1    9   21   17 o   90.891   1.3546   82.673   1.7410   81.036   3.4621   84.329   3.5021   89.985   1.9237   91.796   1.9075 -1.810829 2.709136 
1 1 1    9   21   18 o  106.633   1.4032  113.957   2.0929  115.467   3.8738  112.183   4.5527  107.411   1.8032  105.855   2.1504 1.556801 2.806443 
1 1 1    9   21   19 o  137.715   1.5452  189.493   3.0012  179.740   5.6863  200.396   6.3560  133.976   2.1221  141.454   2.2467 -7.477524 3.090449 
1 1 1    9   21   20 o  120.288   2.8910   0.0000   0.0000  ?   ?   145.183   6.9550  ?   ?   120.288   2.8910      ?      ? 
1 1 1    9   21   21 o   39.067   1.3965   14.859   0.7448   12.540   1.2442   18.318   1.8555   35.384   1.7581   42.749   2.1702 -7.364994 2.792959 
1 1 1    9   21   22 o  116.688   1.5357  135.659   2.5182  152.291   5.5173  121.694   4.6326  123.214   2.2389  110.163   2.1026 13.05052 3.071430 
1 1 1    9   21   23 o   88.726   1.3612   78.363   1.6737   74.164   2.9522   83.859   3.8646   86.026   1.7159   91.426   2.1135 -5.399498 2.722338 
1 1 1    9   21   24 f   23.020   2.7040   5.6275   0.8263   7.2161   1.6005   3.9322   1.7080   26.758   2.9907   19.282   4.5057 7.476316 5.407932 
1 1 1    9   21   25 o   26.737   1.7879   7.2094   0.6741   6.7553   1.3701   7.6493   1.3271   25.899   2.6451   27.576   2.4063 -1.677273 3.575881 
1 1 1    9   21   26 o   74.862   1.3687   56.093   1.4443   51.920   2.7187   60.822   3.0812   71.909   1.8904   77.815   1.9798 -5.905930 2.737402 
1 1 1    9   21   27 o   35.576   1.7923   12.729   0.8919   12.337   1.6282   13.203   1.9722   34.997   2.3261   36.156   2.7274 -1.158882 3.584637 
1 1 1    9   21   28 o  123.211   1.6499  153.105   2.8746  155.133   5.7416  151.072   5.7569  124.037   2.3145  122.386   2.3520 1.650833 3.299758 
1 1 1    9   21   29 o   53.671   1.4931   29.268   1.1197   34.603   2.2487   23.977   2.2303   58.619   1.9181   48.723   2.2887 9.895603 2.986182 
1 1 1    9   21   30 o   49.366   1.7854   24.860   1.2346   26.736   2.3593   22.800   2.5897   51.392   2.2954   47.340   2.7352 4.052929 3.570745 
1 1 1    9   21   31 o   77.876   1.5413   61.313   1.6939   56.823   3.2287   66.269   3.5635   74.894   2.1555   80.857   2.2036 -5.962631 3.082524 
1 1 1    9   21   32 o   42.646   1.8355   18.726   1.0904   14.829   2.1535   22.724   2.2088   38.029   2.8314   47.263   2.3367 -9.234161 3.671072 
1 1 1    9   21   33 o   34.001   2.3366   12.013   1.1224   11.720   2.1750   12.325   2.3194   33.600   3.2366   34.403   3.3709 -0.8031654 4.673136 
1 1 1    9   21   34 o   30.537   2.3328   9.7678   1.0059   9.0501   1.9876   10.503   2.0367   29.365   3.3843   31.709   3.2116 -2.344151 4.665567 
1 1 1    9   21   35 o   12.475   3.6979   0.7768   1.0939   0.6328   2.0582   0.9400   2.3347   11.984   5.0433   12.967   5.4095 -0.9836016 7.395749 
1 1 1    9   21   36 o   21.842   3.2548   5.4934   0.9754   4.4390   1.8616   6.6539   2.0490   19.465   4.8048   24.218   4.3920 -4.753483 6.509664 
1 1 1    9   21   37 o   30.513   2.0103   9.7788   0.8651   8.8934   1.6374   10.770   1.8340   29.068   2.8165   31.958   2.8694 -2.890448 4.020684 
1 1 1    9   21   38 o   23.563   3.4427   6.8623   1.0778   8.2176   1.8524   4.9766   2.5774   27.593   3.3567   19.533   6.0117 8.059635 6.885317 
1 1 1    9   21   39 o   30.552   2.8801   10.562   1.2270   8.2299   2.3194   13.182   2.6051   26.732   4.3382   34.372   3.7895 -7.640356 5.760168 
1 1 1    9   22    0 o  167.745   2.4164  281.744   5.7121  247.345   11.099  318.219   11.769  157.188   3.5305  178.303   3.3002 -21.11565 4.832822 
1 1 1    9   22    1 o  135.630   1.4502  184.040   2.7808  177.472   5.5265  190.691   5.5972  133.193   2.0746  138.066   2.0270 -4.872482 2.900479 
1 1 1    9   22    2 o   18.313   1.7362   3.3546   0.6359   3.3546   0.6359  ?   ?    18.313   1.7362  ?   ?       ?      ? 
1 1 1    9   22    3 o  289.405   2.5963  838.130   10.620  810.390   20.681  867.412   21.830  284.489   3.6347  294.320   3.7085 -9.830933 5.192681 
1 1 1    9   22    4 o  104.449   1.2133  108.761   1.7860  117.433   3.8154  101.130   3.3577  108.349   1.7607  100.549   1.6697 7.800224 2.426505 
1 1 1    9   22    5 o  169.155   1.6804  285.488   4.0084  266.364   7.5755  306.979   8.5125  163.158   2.3215  175.151   2.4300 -11.99303 3.360746 
1 1 1    9   22    6 o  203.095   1.9051  412.661   5.4660  418.504   11.280  407.169   10.605  204.485   2.7582  201.705   2.6287 2.780365 3.810258 
1 1 1    9   22    7 o  208.680   2.0393  435.772   6.0045  439.243   12.531  432.577   11.529  209.470   2.9910  207.890   2.7729 1.580032 4.078654 
1 1 1    9   22    8 o   50.351   0.9219   23.958   0.6238   16.248   1.0076   36.486   1.6374   40.305   1.2500   60.397   1.3555 -20.09214 1.843889 
1 1 1    9   22    9 o  256.699   2.4047  659.976   8.7229  659.985   17.858  659.966   17.053  256.692   3.4784  256.707   3.3214 -0.1492310E-01 4.809481 
1 1 1    9   22   10 o   12.203   2.2892   1.4322   0.4754   2.6511   0.9001   0.0676   1.0076   16.021   2.9171   8.3850   3.5287 7.635779 4.578361 
1 1 1    9   22   11 o  194.251   1.9771  377.719   5.4249  379.889   11.185  375.675   10.534  194.786   2.8711  193.715   2.7189 1.071121 3.954222 
1 1 1    9   22   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   22   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   22   14 o  205.088   2.1000  419.923   6.0711  470.860   12.862  374.387   11.498  216.831   2.9660  193.346   2.9736 23.48541 4.199913 
1 1 1    9   22   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   22   16 o  116.435   1.4809  135.708   2.4375  130.044   4.8384  141.459   4.9121  113.985   2.1224  118.885   2.0659 -4.900536 2.961836 
1 1 1    9   22   17 o   53.631   1.2569   28.785   0.9530   29.912   1.9231   27.679   1.8893   54.672   1.7587   52.590   1.7962 2.081421 2.513875 
1 1 1    9   22   18 o   73.000   1.2460   53.327   1.2862   52.027   2.5375   54.663   2.6081   72.098   1.7597   73.902   1.7646 -1.803558 2.492066 
1 1 1    9   22   19 o   16.618   5.5756   2.6204   2.1873   2.6204   2.1873  ?   ?    16.618   5.5756  ?   ?       ?      ? 
1 1 1    9   22   20 o   77.287   1.2507   59.642   1.3629   55.686   2.5713   64.103   2.9000   74.571   1.7240   80.003   1.8124 -5.431770 2.501434 
1 1 1    9   22   21 o   9.3696   2.8528  -0.1885   0.6734   0.3748   1.0813  -1.1182   1.7848   9.3027   3.7567   9.4364   4.2944 -0.1336622 5.705687 
1 1 1    9   22   22 o   73.768   1.4039   54.564   1.4644   54.181   2.8969   54.955   2.9614   73.508   1.9705   74.028   2.0002 -0.5202255 2.807770 
1 1 1    9   22   23 o   42.788   1.3202   18.380   0.7951   21.040   1.6343   15.861   1.5483   45.811   1.7837   39.765   1.9468 6.045952 2.640396 
1 1 1    9   22   24 o  118.817   1.5924  141.427   2.6684  153.084   5.6617  131.036   5.0473  123.424   2.2936  114.211   2.2096 9.213318 3.184818 
1 1 1    9   22   25 o   48.234   1.3371   23.489   0.9047   20.260   1.8217   26.674   1.7971   44.908   2.0282   51.560   1.7427 -6.651714 2.674114 
1 1 1    9   22   26 o   24.652   2.2100   6.1222   0.7671   5.3422   1.4408   7.0103   1.6404   22.979   3.1350   26.325   3.1157 -3.346092 4.419942 
1 1 1    9   22   27 o   58.346   1.3208   34.212   1.0897   33.411   2.1658   35.024   2.1934   57.657   1.8781   59.035   1.8577 -1.378403 2.641687 
1 1 1    9   22   28 o   11.553   3.1679   0.8347   0.7479   0.2734   1.3947   1.4838   1.6128   10.049   4.1859   13.057   4.7561 -3.008226 6.335758 
1 1 1    9   22   29 o   35.845   2.0308   13.008   1.0243   11.228   1.9169   15.050   2.1995   33.222   2.8850   38.468   2.8589 -5.246269 4.061606 
1 1 1    9   22   30 o   34.623   1.6766   11.898   0.8043   9.0225   1.4039   15.756   1.8831   29.831   2.3531   39.414   2.3889 -9.582287 3.353189 
1 1 1    9   22   31 o   11.897   3.1088   1.0269   0.7396   0.0123   1.4715   2.0521   1.4868   9.7363   4.1866   14.058   4.5970 -4.321750 6.217692 
1 1 1    9   22   32 o   33.069   1.9510   11.278   0.9033   12.316   1.7388   10.156   1.8801   34.734   2.5030   31.404   2.9934 3.329647 3.901938 
1 1 1    9   22   33 o   10.464   3.2227  -0.0709   0.8525  -0.5745   1.4346   0.6666   2.1012   8.6668   3.9095   12.260   5.1243 -3.593568 6.445366 
1 1 1    9   22   34 o   18.666   3.1624   3.9160   0.8506   2.3501   1.6005   5.6924   1.8155   14.633   4.7695   22.699   4.1539 -8.065166 6.324769 
1 1 1    9   22   35 o   20.051   3.4446   4.5784   0.9626   3.6157   1.7388   5.7723   2.1565   17.728   4.7903   22.374   4.9511 -4.645884 6.889145 
1 1 1    9   22   36 f   35.739   2.0490   13.753   0.9811   15.824   1.7633   11.154   2.2118   39.192   2.2496   32.287   3.4253 6.904934 4.097998 
1 1 1    9   22   37 o   37.874   2.4168   15.455   1.2847   12.835   2.3839   18.518   2.7863   34.369   3.4680   41.378   3.3669 -7.008690 4.833546 
1 1 1    9   22   38 o   17.824   3.5263   3.9736   0.9940   2.3624   2.1965   5.3053   1.8155   14.437   5.4921   21.211   4.4247 -6.773446 7.052685 
1 1 1    9   22   39 o   10.174   3.3879  -0.8602   1.0572  -0.4332   1.5360  -1.8033   3.3915   8.8362   4.0113   11.512   5.4609 -2.675984 6.775818 
1 1 1    9   23    0 o  161.969   2.3106  262.559   5.2908  272.772   10.764  252.687   10.405  165.066   3.2606  158.872   3.2746 6.193985 4.621106 
1 1 1    9   23    1 o   99.536   1.5263  100.019   1.9287  102.543   3.0720   95.760   5.1825  101.251   1.5170   97.821   2.6490 3.430679 3.052597 
1 1 1    9   23    2 o  249.945   2.2413  623.688   7.9027  574.325   14.997  678.672   16.706  239.523   3.1307  260.367   3.2081 -20.84439 4.482521 
1 1 1    9   23    3 o   35.451   0.9594   12.984   0.4543   7.8367   0.8847   18.417   0.9339   27.990   1.5804   42.912   1.0881 -14.92162 1.918817 
1 1 1    9   23    4 o  171.160   1.7329  293.201   4.1920  290.977   8.5340  295.348   8.2391  170.519   2.5024  171.801   2.3979 -1.281143 3.465771 
1 1 1    9   23    5 o  142.617   2.1939  203.511   6.2577  203.511   6.2577  ?   ?   142.617   2.1939  ?   ?       ?      ? 
1 1 1    9   23    6 o   83.847   1.2017   69.875   1.4154   59.170   2.6204   82.449   3.0781   76.908   1.7036   90.785   1.6953 -13.87742 2.403382 
1 1 1    9   23    7 o   69.670   1.1127   47.933   1.0826   56.184   2.4668   41.481   1.9292   74.943   1.6458   64.396   1.4979 10.54612 2.225406 
1 1 1    9   23    8 o  149.000   1.6361  222.174   3.4475  220.339   6.8813  224.016   6.9089  148.383   2.3188  149.617   2.3089 -1.233536 3.272233 
1 1 1    9   23    9 o   87.680   1.2352   76.807   1.5293   70.662   2.9491   83.426   3.1764   84.042   1.7546   91.318   1.7392 -7.275940 2.470497 
1 1 1    9   23   10 o   69.127   1.7132   47.806   2.3685   47.806   2.3685  ?   ?    69.127   1.7132  ?   ?       ?      ? 
1 1 1    9   23   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   23   12 o   55.659   2.1636   31.000   2.4084   31.000   2.4084  ?   ?    55.659   2.1636  ?   ?       ?      ? 
1 1 1    9   23   13 o  147.656   1.8543  217.856   3.8654  234.811   8.0886  202.337   7.4035  153.146   2.6408  142.165   2.6039 10.98155 3.708619 
1 1 1    9   23   14 o  119.866   2.3027   0.0000   0.0000  ?   ?   143.819   5.5204  ?   ?   119.866   2.3027      ?      ? 
1 1 1    9   23   15 o  118.952   2.2972   0.0000   0.0000  ?   ?   141.644   5.4651  ?   ?   118.952   2.2972      ?      ? 
1 1 1    9   23   16 o  181.422   2.8439   0.0000   0.0000  ?   ?   329.742   10.319  ?   ?   181.422   2.8439      ?      ? 
1 1 1    9   23   17 f  145.574   2.4637   0.0000   0.0000  ?   ?   212.263   7.1731  ?   ?   145.574   2.4637      ?      ? 
1 1 1    9   23   18 o  187.607   2.1680  353.154   5.7273  355.485   10.896  350.570   12.073  188.291   2.8935  186.923   3.2294 1.367630 4.336037 
1 1 1    9   23   19 f   92.675   1.4595   85.217   1.8730   79.304   3.2840   93.066   4.3592   88.987   1.8452   96.364   2.2618 -7.377083 2.919004 
1 1 1    9   23   20 o  144.934   1.6589  210.702   3.3986  213.470   6.7092  207.861   6.8874  145.907   2.2991  143.961   2.3921 1.945969 3.317870 
1 1 1    9   23   21 o   89.103   1.3304   79.581   1.6735   86.744   3.4191   72.714   3.2778   93.035   1.8375   85.171   1.9243 7.864227 2.660705 
1 1 1    9   23   22 o   34.902   1.4960   12.210   0.7338   12.055   1.3732   12.389   1.5759   34.670   1.9804   35.133   2.2428 -0.4639206 2.991991 
1 1 1    9   23   23 o   55.493   1.1888   30.445   0.9214   25.052   1.6466   37.297   2.0920   49.993   1.6468   60.993   1.7150 -11.00006 2.377651 
1 1 1    9   23   24 o   71.202   1.3381   50.627   1.3412   56.390   2.8969   45.659   2.4975   74.951   1.9325   67.454   1.8513 7.496719 2.676179 
1 1 1    9   23   25 o   26.384   1.8160   7.1763   0.6513   8.2944   1.1950   5.8368   1.4316   28.729   2.0798   24.038   2.9777 4.691076 3.632093 
1 1 1    9   23   26 o   47.489   1.5984   22.823   1.0651   25.000   2.0705   20.518   2.1934   49.858   2.0764   45.121   2.4306 4.737274 3.196783 
1 1 1    9   23   27 o   41.688   1.4081   17.310   0.8217   15.311   1.4807   19.802   1.8463   39.022   1.8972   44.354   2.0813 -5.331295 2.816267 
1 1 1    9   23   28 o   60.856   1.4920   37.138   1.2744   40.298   2.8017   34.502   2.3378   63.191   2.2168   58.520   1.9974 4.671234 2.983942 
1 1 1    9   23   29 o   16.813   3.5598   2.9680   0.8917   2.3624   1.5360   3.8062   2.1258   14.974   4.6474   18.652   5.3934 -3.677957 7.119503 
1 1 1    9   23   30 o   42.068   1.6823   17.973   1.0003   18.026   2.0429   17.922   1.9599   42.117   2.4252   42.020   2.3321 0.9689331E-01 3.364627 
1 1 1    9   23   31 o   13.366   3.6088   1.3544   0.9772   0.4823   1.9108   2.2671   1.9999   11.674   4.8834   15.058   5.3146 -3.383821 7.217509 
1 1 1    9   23   32 o   19.971   3.0986   4.3756   0.8540   3.2440   1.5913   5.6863   1.8432   17.091   4.5668   22.851   4.1893 -5.760557 6.197202 
1 1 1    9   23   33 o   38.036   2.0236   14.966   1.0863   13.603   2.1289   16.386   2.2180   36.234   2.9377   39.839   2.7837 -3.605404 4.047128 
1 1 1    9   23   34 o   15.892   3.2222   2.3911   0.9723  -0.6758   1.9999   5.2931   1.8924   10.145   4.5938   21.640   4.5196 -11.49497 6.444385 
1 1 1    9   23   35 o   24.696   2.8923   6.7768   0.9679   8.4879   1.9814   5.1425   1.8924   28.215   3.5113   21.176   4.5971 7.039650 5.784670 
1 1 1    9   23   36 o   13.600   4.0856   0.9812   1.3629   1.7971   2.1719  -0.3932   3.6587   13.751   5.4051   13.449   6.1280 0.3020506 8.171118 
1 1 1    9   23   37 o   38.322   2.2842   15.741   1.2375   16.242   2.5283   15.262   2.4238   38.903   3.2494   37.741   3.2111 1.161701 4.568337 
1 1 1    9   23   38 o   34.524   2.1837   12.661   1.0371   11.628   1.7910   14.082   2.4637   33.156   2.7008   35.891   3.4322 -2.735184 4.367443 
1 1 1    9   23   39 o   16.683   3.3517   3.4755   0.8294   3.2225   1.6558   3.7294   1.6620   16.044   4.7948   17.322   4.6846 -1.277786 6.703360 
1 1 1    9   24    0 o   92.176   1.8262   84.986   2.3777   78.683   4.6356   91.622   4.8814   88.669   2.6140   95.684   2.5508 -7.015106 3.652362 
1 1 1    9   24    1 o  159.502   1.9405  258.151   4.1436  274.222   7.1178  235.760   9.9164  165.552   2.1497  153.452   3.2311 12.10019 3.880904 
1 1 1    9   24    2 o  246.965   2.2103  609.582   7.7025  638.002   16.208  583.846   14.678  252.433   3.2103  241.497   3.0390 10.93607 4.420572 
1 1 1    9   24    3 f  102.026   1.2281  103.556   1.7612   87.865   3.2778  121.777   3.8062   93.719   1.7487  110.333   1.7249 -16.61365 2.456280 
1 1 1    9   24    4 o  215.167   2.0829  463.353   6.3366  452.044   12.469  475.038   12.884  212.499   2.9340  217.835   2.9573 -5.335617 4.165762 
1 1 1    9   24    5 o  140.101   1.4647  193.873   2.8644  168.588   5.0964  226.320   6.5403  129.809   1.9631  150.393   2.1744 -20.58421 2.929433 
1 1 1    9   24    6 o   96.169   1.2068   92.524   1.6412   90.716   3.2717   94.344   3.2932   95.226   1.7178   97.112   1.6956 -1.886032 2.413697 
1 1 1    9   24    7 o  175.341   1.8542  307.633   4.5956  313.931   9.4065  301.618   8.9856  177.092   2.6558  173.589   2.5882 3.503204 3.708368 
1 1 1    9   24    8 f   59.107   1.0732   33.923   0.8691   48.743   2.0982   23.442   1.4838   69.805   1.5029   48.409   1.5325 21.39584 2.146476 
1 1 1    9   24    9 o  116.739   2.0065  136.363   4.6848  136.363   4.6848  ?   ?   116.739   2.0065  ?   ?       ?      ? 
1 1 1    9   24   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   24   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   24   12 o  218.604   2.1834  478.970   6.7039  483.637   12.601  473.665   14.325  219.767   2.8670  217.442   3.2939 2.325043 4.366863 
1 1 1    9   24   13 o  114.886   1.5219  132.625   2.4583  143.493   4.7923  121.178   5.0473  119.744   2.0011  110.027   2.2937 9.716835 3.043860 
1 1 1    9   24   14 o  104.747   1.4212  110.545   2.0822  120.616   3.9813   99.502   4.3653  109.790   1.8131   99.704   2.1891 10.08596 2.842500 
1 1 1    9   24   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   24   16 f  128.449   1.6592  165.141   3.0125  170.090   6.1809  160.435   5.8767  130.324   2.3713  126.575   2.3214 3.749161 3.318492 
1 1 1    9   24   17 o  167.122   1.8475  279.937   4.3628  282.655   8.5524  277.107   8.9057  167.959   2.5460  166.285   2.6778 1.673813 3.694990 
1 1 1    9   24   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   24   19 o   33.139   1.5500   11.013   0.7252   11.167   1.4100   10.850   1.4930   33.380   2.1121   32.898   2.2691 0.4818802 3.099986 
1 1 1    9   24   20 o   92.361   1.3231   85.362   1.7246   94.178   3.5881   77.202   3.3208   96.949   1.8505   87.774   1.8917 9.175392 2.646296 
1 1 1    9   24   21 o   27.087   1.6003   7.3405   0.6089   7.7138   1.3240   7.0226   1.1274   27.717   2.3884   26.457   2.1306 1.260029 3.200666 
1 1 1    9   24   22 o   62.516   1.2837   38.779   1.1198   43.684   2.5498   34.938   1.9968   65.993   1.9318   59.039   1.6911 6.953827 2.567442 
1 1 1    9   24   23 o   30.336   1.7403   9.2525   0.7458   9.1453   1.4469   9.3665   1.5391   30.160   2.3988   30.513   2.5220 -0.3538570 3.480566 
1 1 1    9   24   24 o  108.112   1.4853  117.761   2.2625  128.474   4.5005  106.930   4.5496  113.097   1.9897  103.128   2.2058 9.969406 2.970584 
1 1 1    9   24   25 o   63.398   1.3537   40.387   1.2119   39.736   2.4883   41.005   2.3624   62.891   1.9783   63.906   1.8483 -1.014923 2.707386 
1 1 1    9   24   26 o   82.057   1.3627   66.756   1.5348   61.305   2.6296   74.398   3.6864   78.140   1.6826   85.973   2.1439 -7.833206 2.725375 
1 1 1    9   24   27 o   22.491   2.7127   5.2729   0.8318   6.7738   1.7695   3.9414   1.5698   25.772   3.4329   19.211   4.2013 6.561100 5.425474 
1 1 1    9   24   28 o   55.254   1.5159   31.063   1.1615   33.300   2.1443   28.419   2.5344   57.505   1.8644   53.004   2.3908 4.500690 3.031789 
1 1 1    9   24   29 o   65.280   1.3730   43.007   1.2667   42.824   2.5835   43.183   2.4852   65.131   1.9834   65.429   1.8992 -0.2983627 2.746017 
1 1 1    9   24   30 o   52.105   1.5741   27.557   1.1551   28.106   2.2118   26.957   2.4177   52.688   2.0990   51.521   2.3463 1.167027 3.148134 
1 1 1    9   24   31 o   28.504   2.0329   8.2136   0.8056   7.1055   1.4131   9.6829   1.8739   26.351   2.6814   30.657   3.0563 -4.305771 4.065802 
1 1 1    9   24   32 o   19.889   3.0394   4.1088   0.8659   7.3636   2.1166   1.8555   1.4653   26.355   4.0156   13.423   4.5636 12.93182 6.078778 
1 1 1    9   24   33 o   15.418   3.7522   2.4051   1.0631   3.7202   2.0214   0.9462   2.2426   17.959   5.2807   12.876   5.3321 5.082790 7.504485 
1 1 1    9   24   34 o   23.357   3.0936   6.6771   0.9841   10.353   1.8371   2.4361   2.1197   31.549   2.9114   15.165   5.4595 16.38416 6.187252 
1 1 1    9   24   35 o   14.952   3.6459   2.4481   0.9749   3.2532   1.7940   1.4899   2.1350   16.632   4.9951   13.272   5.3121 3.359700 7.291735 
1 1 1    9   24   36 o   17.277   3.7702   3.6523   1.0284   4.1103   1.7879   3.0321   2.4207   18.564   4.7863   15.990   5.8266 2.573310 7.540393 
1 1 1    9   24   37 o   38.114   1.8802   15.174   0.9992   14.469   1.8002   16.054   2.2456   37.282   2.4143   38.946   2.8830 -1.664021 3.760365 
1 1 1    9   24   38 o   12.091   3.5734   1.0611   0.9492   1.2411   1.4438   0.7158   2.7709   11.444   4.4266   12.739   5.6109 -1.295502 7.146756 
1 1 1    9   25    0 o  132.385   2.1885  174.573   4.0517  165.436   7.3482  185.804   9.0317  128.555   2.8580  136.215   3.3152 -7.659393 4.377090 
1 1 1    9   25    1 o  134.548   2.2435  180.987   4.2617  189.963   8.9180  172.772   8.1623  137.734   3.2374  131.361   3.1068 6.373016 4.486976 
1 1 1    9   25    2 o  212.146   2.4654  438.555   6.0151  418.047   8.6845  484.764   19.569  204.402   2.1244  219.890   4.4496 -15.48792 4.930757 
1 1 1    9   25    3 o  164.996   1.6329  270.534   3.7758  248.445   6.8659  297.526   8.3896  157.571   2.1787  172.421   2.4329 -14.84993 3.265813 
1 1 1    9   25    4 o  185.751   1.8249  344.826   4.7839  331.401   9.1361  359.583   10.042  181.965   2.5104  189.536   2.6492 -7.570068 3.649710 
1 1 1    9   25    5 o  277.344   2.5307  770.397   9.9234  753.592   19.510  787.792   20.195  274.270   3.5568  280.418   3.6009 -6.148346 5.061342 
1 1 1    9   25    6 o   49.638   1.0404   24.547   0.7245   20.069   1.3548   29.694   1.5575   44.791   1.5123   54.484   1.4293 -9.692642 2.080863 
1 1 1    9   25    7 o  134.178   1.4898  179.811   2.8199  171.823   5.3576  188.688   5.9535  131.040   2.0442  137.315   2.1678 -6.275208 2.979676 
1 1 1    9   25    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   25    9 o   43.570   1.8178   18.976   1.1182   17.384   2.1565   20.690   2.3224   41.675   2.5873   45.465   2.5541 -3.790268 3.635598 
1 1 1    9   25   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   25   11 o  254.203   2.4907  647.414   8.9487  640.714   17.501  654.425   18.312  252.867   3.4605  255.540   3.5830 -2.672531 4.981324 
1 1 1    9   25   12 o  135.978   1.6218  185.135   3.1173  191.816   6.2392  178.465   6.2300  138.432   2.2535  133.523   2.3329 4.909027 3.243599 
1 1 1    9   25   13 o  192.612   2.0573  371.777   5.5795  374.842   10.617  368.382   11.760  193.467   2.7438  191.757   3.0663 1.709381 4.114692 
1 1 1    9   25   14 o  142.149   2.5598   0.0000   0.0000  ?   ?   202.349   7.2776  ?   ?   142.149   2.5598      ?      ? 
1 1 1    9   25   15 o  114.599   1.5377  131.445   2.4908  129.322   4.8691  133.669   5.0995  113.654   2.1421  115.544   2.2067 -1.890236 3.075416 
1 1 1    9   25   16 o   70.343   1.2681   49.583   1.2586   54.116   2.5436   45.143   2.4914   73.532   1.7296   67.155   1.8550 6.376869 2.536221 
1 1 1    9   25   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   25   18 o   60.967   1.8543   0.0000   0.0000  ?   ?    37.230   2.2610  ?   ?    60.967   1.8543      ?      ? 
1 1 1    9   25   19 o   65.544   1.2722   43.068   1.1779   44.476   2.3224   41.619   2.3900   66.636   1.7426   64.453   1.8541 2.182701 2.544473 
1 1 1    9   25   20 o   47.326   1.2437   22.460   0.8270   22.681   1.5575   22.211   1.7633   47.581   1.6367   47.072   1.8730 0.5089264 2.487373 
1 1 1    9   25   21 o   56.681   1.3334   32.230   1.0578   39.521   2.2303   25.651   2.0122   62.791   1.7760   50.571   1.9894 12.21973 2.666817 
1 1 1    9   25   22 o   84.480   1.3546   71.754   1.6091   74.296   3.0720   68.957   3.3792   86.073   1.7845   82.886   2.0384 3.186249 2.709214 
1 1 1    9   25   23 o   36.593   1.5895   13.391   0.8187   11.999   1.5237   15.007   1.7695   34.553   2.2049   38.633   2.2901 -4.080658 3.178998 
1 1 1    9   25   24 o   17.829   3.0279   3.3653   0.7516   3.4898   1.6097   3.2563   1.4100   18.121   4.4648   17.536   4.0913 0.5845203 6.055836 
1 1 1    9   25   25 o   41.686   1.4573   17.200   0.8455   14.718   1.4868   20.472   1.9599   38.268   1.9427   45.104   2.1727 -6.836327 2.914530 
1 1 1    9   25   26 o   34.209   2.0522   11.968   0.9724   13.028   1.8033   10.727   2.1105   35.923   2.5099   32.494   3.2475 3.429779 4.104350 
1 1 1    9   25   27 f   22.336   2.5089   5.4196   0.7177   6.6048   1.2872   3.9260   1.6220   25.550   2.5190   19.122   4.3397 6.427576 5.017759 
1 1 1    9   25   28 o   16.186   3.6956   2.5142   1.0147   0.9984   1.8555   4.3438   2.2395   12.520   4.9721   19.851   5.4689 -7.331767 7.391284 
1 1 1    9   25   29 o   12.620   3.5556   0.2380   1.0890   2.1074   1.7541  -2.8232   2.8723   14.499   4.9908   10.740   5.0657 3.759480 7.111204 
1 1 1    9   25   30 o   12.549   3.2952   1.3276   0.7926   1.7572   1.4438   0.8049   1.7572   13.252   4.5300   11.845   4.7866 1.407369 6.590342 
1 1 1    9   25   31 o   14.406   3.8068   1.6272   1.0674   2.5774   1.6189  -0.2120   3.1334   15.384   4.7705   13.428   5.9337 1.956896 7.613611 
1 1 1    9   25   32 o   26.880   2.7109   7.5705   0.9796   5.2593   1.7111   10.666   2.2917   21.925   4.0548   31.835   3.5994 -9.909315 5.421884 
1 1 1    9   25   33 o   18.699   2.9681   3.9283   0.8163   5.8460   1.6466   2.0429   1.6189   23.510   3.5019   13.888   4.7933 9.622665 5.936183 
1 1 1    9   25   34 o   13.927   3.6349   1.7428   0.9381   0.6513   1.5882   3.3178   2.2917   10.930   4.5031   16.924   5.7072 -5.993402 7.269760 
1 1 1    9   25   35 o   11.134   3.7221  -1.0007   1.1524  -1.4100   1.6466  -0.0461   3.8400   8.2448   3.8732   14.024   6.3572 -5.779296 7.444188 
1 1 1    9   25   36 o   27.110   2.4109   8.0875   0.8900   9.0778   1.6282   6.8936   1.9630   29.324   2.7761   24.896   3.9425 4.428791 4.821829 
1 1 1    9   25   37 o   17.434   3.3838   3.6467   1.0298   6.0795   1.9200   0.8325   2.2211   22.783   4.3696   12.084   5.1680 10.69845 6.767675 
1 1 1    9   25   38 o   43.024   1.9955   19.807   1.2088   21.664   2.4054   17.931   2.4299   45.207   2.6604   40.840   2.9749 4.366951 3.990962 
1 1 1    9   26    0 o   20.407   2.8532   4.3426   0.9438   8.8873   1.8985  -0.1505   1.8770   29.790   3.1864   11.024   4.7339 18.76648 5.706386 
1 1 1    9   26    1 o   89.643   2.0178   79.925   2.5339   74.007   4.6049   87.165   5.6340   85.984   2.6778   93.302   3.0192 -7.318047 4.035628 
1 1 1    9   26    2 o   96.907   1.6879   98.681   1.7592  105.643   2.5405   83.005   5.7201  102.771   1.2360   91.043   3.1414 11.72839 3.375815 
1 1 1    9   26    3 o   85.830   1.1067   73.501   1.3401   68.266   2.5436   79.331   2.8324   82.609   1.5396   89.052   1.5903 -6.442757 2.213431 
1 1 1    9   26    4 o   16.743   1.4724   2.7997   0.3475   2.9215   0.7373   2.6911   0.6574   17.086   2.1575   16.400   2.0043 0.6868095 2.944864 
1 1 1    9   26    5 o  116.126   1.3295  133.640   2.1462  123.344   3.7970  147.026   4.9367  111.036   1.7098  121.216   2.0363 -10.18049 2.658954 
1 1 1    9   26    6 o  132.583   1.9498  175.881   5.1702  175.881   5.1702  ?   ?   132.583   1.9498  ?   ?       ?      ? 
1 1 1    9   26    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   26    8 o  287.604   3.5108  828.463   14.252  783.599   27.199  877.848   29.940  279.460   4.8664  295.748   5.0617 -16.28873 7.021600 
1 1 1    9   26    9 o   69.989   1.4447   49.095   1.4267   46.181   2.8907   51.935   2.8170   67.933   2.1276   72.045   1.9550 -4.111710 2.889482 
1 1 1    9   26   10 o  303.713   2.9104  924.149   12.489  977.832   25.832  873.907   24.177  312.238   4.1367  295.188   4.0951 17.04984 5.820818 
1 1 1    9   26   11 o   85.326   1.2347   72.809   1.4860   81.202   3.0720   64.945   2.8785   90.088   1.7050   80.565   1.7864 9.523247 2.469488 
1 1 1    9   26   12 o  229.217   2.3038  526.510   7.4628  556.391   15.130  497.424   14.727  235.642   3.2103  222.792   3.3051 12.84988 4.607589 
1 1 1    9   26   13 o  106.766   1.4252  114.108   2.1503  114.988   4.2179  113.194   4.3868  107.188   1.9675  106.344   2.0626 0.8438416 2.850480 
1 1 1    9   26   14 o  155.602   1.7612  240.988   3.8536  271.749   8.3988  214.908   7.1209  164.714   2.5495  146.489   2.4305 18.22514 3.522418 
1 1 1    9   26   15 o   70.815   1.2348   50.192   1.2339   50.184   2.3777   50.200   2.5651   70.812   1.6789   70.818   1.8111 -0.6149292E-02 2.469540 
1 1 1    9   26   16 o   52.957   1.7098   28.209   1.2484   28.960   2.2303   27.255   2.8355   53.774   2.0737   52.139   2.7191 1.634945 3.419656 
1 1 1    9   26   17 o   36.738   1.4893   13.842   0.7329   15.431   1.2872   11.741   1.7019   39.258   1.6394   34.217   2.4869 5.040474 2.978598 
1 1 1    9   26   18 o   71.008   1.2586   50.444   1.2626   53.465   2.6173   47.628   2.4392   73.059   1.7913   68.957   1.7686 4.101685 2.517264 
1 1 1    9   26   19 o  109.926   1.5464  121.311   2.3941  123.264   4.5773  119.169   5.0196  110.873   2.0642  108.979   2.3030 1.893616 3.092716 
1 1 1    9   26   20 o   75.265   1.3420   57.134   1.4161   65.265   2.8170   48.915   2.8477   80.697   1.7454   69.834   2.0389 10.86311 2.683991 
1 1 1    9   26   21 o   58.817   1.2291   35.271   0.9963   40.716   1.8801   29.132   2.1197   63.750   1.4746   53.885   1.9669 9.865273 2.458224 
1 1 1    9   26   22 o   40.538   1.5793   16.285   0.8913   12.500   1.5944   21.083   2.0214   35.268   2.2604   45.808   2.2064 -10.54028 3.158687 
1 1 1    9   26   23 o   53.966   1.3170   29.126   1.0015   32.787   2.1350   25.891   1.8862   57.148   1.8680   50.784   1.8571 6.363590 2.634053 
1 1 1    9   26   24 o   41.254   1.4582   17.086   0.8498   16.226   1.6404   18.011   1.7633   40.180   2.0414   42.328   2.0829 -2.147812 2.916455 
1 1 1    9   26   25 o   77.133   1.3703   59.836   1.4929   60.577   2.9153   59.059   3.0597   77.635   1.8776   76.631   1.9964 1.003792 2.740600 
1 1 1    9   26   26 o   59.857   1.4120   35.919   1.1881   33.715   2.1995   38.507   2.5835   57.888   1.8998   61.826   2.0894 -3.938065 2.823985 
1 1 1    9   26   27 o   34.425   1.6893   12.025   0.8175   12.730   1.5759   11.265   1.6988   35.503   2.2194   33.346   2.5473 2.157841 3.378523 
1 1 1    9   26   28 o  130.145   1.7814  171.940   3.2783  176.053   6.6232  167.909   6.4911  131.689   2.5147  128.601   2.5238 3.088821 3.562741 
1 1 1    9   26   29 o   16.875   2.9583   3.2167   0.7186   4.2547   1.0998   1.2595   2.0736   20.420   2.6930   13.331   5.2682 7.088823 5.916549 
1 1 1    9   26   30 o   71.289   1.5910   52.037   1.5738   55.677   2.9092   47.748   3.4283   74.162   1.9614   68.416   2.5055 5.745659 3.181912 
1 1 1    9   26   31 o   15.114   3.4892   2.1614   0.9569   4.0643   1.9692   0.3625   1.8616   18.942   5.0886   11.287   4.7754 7.654898 6.978422 
1 1 1    9   26   32 o   35.735   2.0236   13.130   1.0142   11.984   1.8493   14.521   2.2456   34.082   2.7131   37.388   3.0032 -3.305992 4.047203 
1 1 1    9   26   33 o   10.114   3.4286  -1.9623   1.1570  -1.3793   1.7111  -3.1795   3.5727   8.5631   4.0089   11.665   5.5633 -3.101965 6.857208 
1 1 1    9   26   34 f   16.588   3.8921   3.1614   1.1125   4.3192   2.1873   1.9630   2.2641   18.917   5.4710   14.259   5.5374 4.657919 7.784274 
1 1 1    9   26   35 o   23.822   2.8826   6.2903   0.9332   8.4418   2.0705   4.5251   1.6988   27.865   3.7153   19.779   4.4085 8.086285 5.765234 
1 1 1    9   26   36 o   14.049   3.8254   1.5457   1.1613   2.8754   1.7142  -1.2472   3.6004   15.545   4.9248   12.552   5.8551 2.993604 7.650851 
1 1 1    9   26   37 o   13.004   4.0300   0.8995   1.3722   0.8632   2.3132   0.9523   3.3731   12.243   5.2562   13.765   6.1103 -1.522590 8.059979 
1 1 1    9   27    0 o  174.247   2.9604  302.960   7.2150  287.944   13.102  321.362   16.057  169.499   3.8649  178.995   4.4854 -9.495926 5.920881 
1 1 1    9   27    1 o  109.502   2.2329  119.969   3.4365  118.266   6.4297  121.924   7.3820  108.678   2.9581  110.326   3.3455 -1.647949 4.465776 
1 1 1    9   27    2 o   74.726   1.5367   57.978   1.1567   60.506   1.6036   51.434   4.1503   77.779   1.0309   71.672   2.8953 6.106979 3.073344 
1 1 1    9   27    3 o   35.319   1.7710   11.727   0.5446   11.121   0.6943   13.932   2.5252   33.345   1.0410   37.293   3.3856 -3.948002 3.542049 
1 1 1    9   27    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   27    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   27    6 o  154.559   1.7665  239.102   3.8602  239.554   7.6278  238.639   7.8152  154.709   2.4652  154.410   2.5307 0.2994537 3.532908 
1 1 1    9   27    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   27    8 o  159.760   1.7083  255.341   3.8574  263.141   7.9196  247.935   7.5203  162.136   2.4423  157.385   2.3891 4.751114 3.416522 
1 1 1    9   27    9 o  123.934   1.4810  152.727   2.5796  171.012   5.6463  137.346   4.7493  130.717   2.1598  117.151   2.0270 13.56529 2.961973 
1 1 1    9   27   10 o  154.678   1.7276  238.876   3.7671  254.014   8.0179  225.460   7.1055  159.283   2.5169  150.074   2.3673 9.209106 3.455287 
1 1 1    9   27   11 o  180.115   1.9235  325.229   4.8921  345.391   9.7720  305.016   9.7966  185.720   2.6309  174.511   2.8069 11.20882 3.847068 
1 1 1    9   27   12 o   95.990   1.2589   92.206   1.7086   92.366   3.3853   92.043   3.4499   96.074   1.7618   95.905   1.7986 0.1692810 2.517721 
1 1 1    9   27   13 o  120.098   1.4682  144.463   2.4903  155.117   5.0381  134.050   4.9244  124.482   2.0236  115.714   2.1278 8.768105 2.936443 
1 1 1    9   27   14 o   43.318   1.2596   18.295   0.7537   14.316   1.2933   23.854   1.8063   37.820   1.7098   48.817   1.8501 -10.99669 2.519213 
1 1 1    9   27   15 o   37.374   1.8480   14.086   0.9652   15.123   1.8248   12.921   2.0490   38.852   2.3483   35.896   2.8541 2.956593 3.696031 
1 1 1    9   27   16 o   57.150   1.3070   32.335   1.0454   27.436   1.8831   38.449   2.3501   52.342   1.7989   61.958   1.8965 -9.616188 2.613934 
1 1 1    9   27   17 f   54.626   1.1613   29.839   0.8897   29.316   1.6466   30.453   1.9354   54.112   1.5215   55.141   1.7549 -1.028294 2.322628 
1 1 1    9   27   18 o   61.554   1.2651   37.975   1.0953   38.188   2.0705   37.736   2.3255   61.744   1.6767   61.363   1.8949 0.3806190 2.530190 
1 1 1    9   27   19 o   94.631   1.4289   89.696   1.8986   88.157   3.5328   91.484   4.1042   93.773   1.8837   95.490   2.1490 -1.716637 2.857726 
1 1 1    9   27   20 o   22.093   2.4485   4.9292   0.7649   4.8538   1.5329   5.0043   1.5268   21.922   3.4963   22.264   3.4288 -0.3415318 4.897012 
1 1 1    9   27   21 o   98.849   1.4461   97.729   2.0143  106.350   4.3100   90.166   3.7816  102.917   2.0939   94.781   1.9949 8.135666 2.892113 
1 1 1    9   27   22 o   36.106   1.5191   13.100   0.7735   11.637   1.5022   14.653   1.5944   34.023   2.2076   38.190   2.0874 -4.166817 3.038265 
1 1 1    9   27   23 o   38.888   1.5403   15.545   0.8187   20.051   1.6343   11.022   1.6404   44.692   1.8284   33.083   2.4793 11.60929 3.080561 
1 1 1    9   27   24 f   66.833   1.3656   44.582   1.2813   37.386   2.3654   53.087   2.7955   60.988   1.9393   72.678   1.9232 -11.68979 2.731221 
1 1 1    9   27   25 o   56.683   1.4632   32.343   1.1725   32.250   2.3777   32.434   2.3132   56.596   2.1006   56.769   2.0374 -0.1729088 2.926344 
1 1 1    9   27   26 f   17.571   3.1379   3.3351   0.7537   3.6035   1.2319   2.9123   1.9415   18.493   3.4588   16.649   5.2366 1.844408 6.275757 
1 1 1    9   27   27 o   30.249   2.0458   9.2616   0.8593   12.248   1.8985   6.7922   1.5698   34.705   2.7352   25.793   3.0430 8.911732 4.091608 
1 1 1    9   27   28 o   15.604   3.7979   2.3693   1.0160   2.9338   1.6159   1.4131   2.7371   16.411   4.6883   14.797   5.9763 1.613811 7.595835 
1 1 1    9   27   29 f   37.303   1.8812   14.152   0.9828   13.538   1.7971   14.893   2.1688   36.468   2.4639   38.138   2.8434 -1.669670 3.762444 
1 1 1    9   27   30 o   42.952   1.6917   18.803   1.0273   18.180   2.0214   19.446   2.0890   42.229   2.3933   43.675   2.3915 -1.445877 3.383368 
1 1 1    9   27   31 o   21.003   3.4682   4.9583   1.0167   3.6895   1.8862   6.4420   2.2057   18.014   5.0396   23.991   4.7662 -5.977938 6.936414 
1 1 1    9   27   32 o   23.739   3.0764   6.6074   0.9254   4.4052   2.2057   8.1992   1.5944   19.359   5.4607   28.120   2.8350 -8.760956 6.152723 
1 1 1    9   27   33 o   29.112   2.9296   9.1325   1.2003   8.1777   2.2303   10.245   2.5989   27.522   4.0518   30.702   4.2325 -3.180107 5.859299 
1 1 1    9   27   34 o   25.267   2.5336   6.8237   0.8997   7.8551   1.9661   5.9535   1.6589   26.985   3.6430   23.548   3.5223 3.436115 5.067298 
1 1 1    9   27   35 o   35.037   2.3306   12.854   1.1046   11.084   1.8248   15.569   2.7986   32.401   2.8159   37.672   3.7144 -5.271023 4.661114 
1 1 1    9   27   36 o   27.239   2.8738   8.1450   1.0779   9.9103   2.6020   6.8966   1.8401   29.432   4.4203   25.045   3.6736 4.387070 5.747546 
1 1 1    9   27   37 o   15.792   3.9156   3.0952   1.0692   2.4852   1.9169   3.8646   2.4177   14.451   5.1928   17.133   5.8619 -2.681949 7.831198 
1 1 1    9   28    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   28    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   28    2 o   69.818   2.4205   47.514   1.3116   46.651   1.6312   51.054   6.6939   68.295   1.1943   71.341   4.6915 -3.046204 4.841079 
1 1 1    9   28    3 o  157.305   2.5177  254.395   4.3444  264.345   6.2699  231.945   14.147  162.544   1.9287  152.066   4.6515 10.47865 5.035464 
1 1 1    9   28    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   28    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   28    6 o   73.004   1.1234   53.046   1.1537   61.422   2.4852   45.788   2.1535   78.356   1.5859   67.653   1.5916 10.70284 2.246792 
1 1 1    9   28    7 o  148.949   1.6498  221.845   3.4716  231.097   7.1977  213.224   6.7062  151.943   2.3685  145.954   2.2974 5.989532 3.299679 
1 1 1    9   28    8 o  139.363   2.0941  194.378   5.8368  194.378   5.8368  ?   ?   139.363   2.0941  ?   ?       ?      ? 
1 1 1    9   28    9 o  141.847   1.5559  201.379   3.1182  200.835   6.0764  201.953   6.4051  141.654   2.1448  142.041   2.2547 -0.3872070 3.111880 
1 1 1    9   28   10 o   93.120   1.3788   85.438   1.7859  100.734   4.1472   73.869   3.1365  100.323   2.0669   85.918   1.8253 14.40457 2.757513 
1 1 1    9   28   11 o   94.905   1.3182   89.653   1.7530   84.108   3.1979   96.381   3.8799   91.679   1.7441   98.130   1.9769 -6.451408 2.636308 
1 1 1    9   28   12 o  101.150   1.3239  102.227   1.8833   99.548   3.5236  105.302   4.0458   99.734   1.7665  102.566   1.9723 -2.831711 2.647733 
1 1 1    9   28   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   28   14 o  143.883   1.7793  207.460   3.6127  228.670   7.4127  187.297   7.0472  151.064   2.4535  136.702   2.5776 14.36191 3.558592 
1 1 1    9   28   15 o   33.216   1.4235   11.066   0.6573   11.182   1.1919   10.924   1.4653   33.416   1.7835   33.016   2.2191 0.4003410 2.846973 
1 1 1    9   28   16 o   34.538   1.3410   12.036   0.6423   12.773   1.1796   11.154   1.4100   35.715   1.6515   33.361   2.1133 2.354603 2.682072 
1 1 1    9   28   17 o   35.566   1.4832   12.664   0.7426   10.869   1.4193   14.635   1.5575   32.923   2.1554   38.209   2.0381 -5.286274 2.966438 
1 1 1    9   28   18 o   45.247   1.3525   20.570   0.8418   20.859   1.4899   20.195   1.9354   45.629   1.6327   44.866   2.1568 0.7629852 2.705092 
1 1 1    9   28   19 o   61.544   1.3464   37.820   1.1550   48.590   2.5160   28.680   2.1350   69.618   1.8070   53.471   1.9965 16.14696 2.692775 
1 1 1    9   28   20 o   43.883   1.5312   18.981   0.9338   14.804   1.6435   24.478   2.1627   38.397   2.1402   49.368   2.1904 -10.97161 3.062349 
1 1 1    9   28   21 o   28.023   2.2169   8.1022   0.8470   9.3327   1.5606   6.6417   1.8524   30.447   2.5628   25.599   3.6181 4.847363 4.433809 
1 1 1    9   28   22 f   18.317   2.9165   3.4505   0.7293   2.4422   1.2626   4.8292   1.7265   15.219   4.0684   21.415   4.1800 -6.196227 5.833060 
1 1 1    9   28   23 o   86.222   1.4121   74.261   1.6930   70.493   3.0167   79.079   3.8584   83.787   1.8002   88.658   2.1760 -4.871712 2.824156 
1 1 1    9   28   24 f   29.736   2.1002   8.8627   0.8739   7.2100   1.5852   10.893   1.9476   26.679   2.9708   32.794   2.9696 -6.114328 4.200427 
1 1 1    9   28   25 o   75.566   1.4073   57.772   1.4899   61.581   2.8355   53.554   3.1396   78.248   1.8118   72.884   2.1538 5.364128 2.814539 
1 1 1    9   28   26 o   45.482   1.7668   20.977   1.1307   21.378   2.1535   20.533   2.3808   45.976   2.3420   44.989   2.6460 0.9874039 3.533569 
1 1 1    9   28   27 o   12.311   3.3167   1.1426   0.8146   1.5759   1.5421   0.6574   1.7265   13.037   4.6603   11.585   4.7206 1.452931 6.633498 
1 1 1    9   28   28 o   56.765   1.5295   32.855   1.2098   35.079   2.2610   30.296   2.6020   58.923   1.9186   54.607   2.3825 4.316013 3.058958 
1 1 1    9   28   29 o   44.313   1.9180   20.020   1.1961   18.690   2.2272   21.562   2.5835   42.770   2.6037   45.856   2.8170 -3.086090 3.835962 
1 1 1    9   28   30 o   13.510   3.3517   1.6721   0.8392   2.4791   1.4070   0.4792   2.0797   15.040   4.4003   11.980   5.0570 3.059818 6.703460 
1 1 1    9   28   31 o   41.328   1.5637   17.514   0.9005   18.303   1.6681   16.589   1.9569   42.432   1.9656   40.223   2.4325 2.209438 3.127408 
1 1 1    9   28   32 o   17.903   3.4218   3.7430   0.8927   4.4298   1.4316   2.6051   2.3716   20.133   3.6931   15.673   5.7616 4.459995 6.843622 
1 1 1    9   28   33 o   8.8889   2.9997  -1.8617   0.9223  -2.5160   1.4899  -0.7987   2.4207   6.8089   3.3241   10.969   4.9943 -4.160035 5.999429 
1 1 1    9   28   34 o   11.669   3.5595  -0.6772   1.2282   1.7019   1.9845  -4.5404   3.2225   13.350   5.1843   9.9886   4.8789 3.361751 7.119052 
1 1 1    9   28   35 o   19.193   3.3135   4.4039   0.8945   3.9598   1.8493   4.8200   1.7326   18.059   4.9675   20.328   4.3865 -2.268904 6.627034 
1 1 1    9   28   36 o   9.6827   3.2326  -1.3442   1.0290  -0.2796   1.4807  -3.7693   3.3731   8.9229   4.0006   10.443   5.0787 -1.519637 6.465132 
1 1 1    9   28   37 o   18.535   3.8041   4.3782   1.3455   6.6509   1.9692  -0.5253   4.2486   23.705   4.3129   13.365   6.2676 10.34027 7.608120 
1 1 1    9   29    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   29    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   29    2 o  147.138   1.8206  216.610   5.3576  216.610   5.3576  ?   ?   147.138   1.8206  ?   ?       ?      ? 
1 1 1    9   29    3 o  140.020   1.8174  202.938   3.1537  220.400   5.0258  173.522   8.4664  148.424   1.6931  131.615   3.2164 16.80840 3.634740 
1 1 1    9   29    4 o  164.700   2.1981  283.100   4.4348  311.703   7.0410  234.430   11.981  176.491   1.9947  152.909   3.9176 23.58195 4.396222 
1 1 1    9   29    5 o   75.780   1.0622   57.449   1.1381   59.489   2.2979   55.446   2.2548   77.114   1.4899   74.447   1.5144 2.666824 2.124436 
1 1 1    9   29    6 o  185.095   2.5418  343.013   9.4095  343.013   9.4095  ?   ?   185.095   2.5418  ?   ?       ?      ? 
1 1 1    9   29    7 o  164.964   1.7957  271.819   4.1803  293.413   8.8043  252.297   7.9595  171.185   2.5716  158.743   2.5071 12.44147 3.591434 
1 1 1    9   29    8 o  179.646   2.6916  323.193   9.6706  323.193   9.6706  ?   ?   179.646   2.6916  ?   ?       ?      ? 
1 1 1    9   29    9 o   66.545   1.5350   44.304   2.0429   44.304   2.0429  ?   ?    66.545   1.5350  ?   ?       ?      ? 
1 1 1    9   29   10 o  128.486   1.4857  165.050   2.6966  174.287   5.6003  156.472   5.2009  131.947   2.1222  125.025   2.0799 6.922546 2.971483 
1 1 1    9   29   11 o   13.370   2.8645   1.7902   0.5942   1.4131   1.1674   2.1811   1.2104   12.218   4.0733   14.522   4.0286 -2.304091 5.728974 
1 1 1    9   29   12 o   65.723   1.2176   42.799   1.1191   53.253   2.4883   34.256   2.0337   72.943   1.7057   58.502   1.7381 14.44097 2.435211 
1 1 1    9   29   13 o  100.117   1.4578  100.470   2.0604  108.598   4.1595   92.492   4.0827  104.138   1.9971   96.097   2.1243 8.041046 2.915630 
1 1 1    9   29   14 o   32.209   1.4706   10.351   0.6669   9.0317   1.2534   11.852   1.4254   30.024   2.0873   34.394   2.0722 -4.369947 2.941204 
1 1 1    9   29   15 o   73.442   1.3831   53.928   1.4338   50.077   2.7402   58.156   3.0075   70.698   1.9380   76.185   1.9738 -5.487358 2.766154 
1 1 1    9   29   16 o   50.121   1.2865   24.870   0.8941   22.647   1.5667   27.826   2.0828   47.552   1.6474   52.691   1.9764 -5.139832 2.572968 
1 1 1    9   29   17 o   48.136   1.2602   23.221   0.8578   23.455   1.7295   22.991   1.7019   48.376   1.7876   47.896   1.7766 0.4801102 2.520307 
1 1 1    9   29   18 o   58.733   1.3832   34.784   1.1321   43.334   2.3501   26.837   2.1842   65.749   1.7872   51.717   2.1117 14.03166 2.766437 
1 1 1    9   29   19 o   43.806   1.4686   18.899   0.8929   15.876   1.5544   22.979   2.0982   39.778   1.9539   47.835   2.1931 -8.056782 2.937265 
1 1 1    9   29   20 o   28.968   2.0143   8.4392   0.8090   8.2852   1.4438   8.6354   1.8401   28.694   2.5159   29.243   3.1463 -0.5487652 4.028522 
1 1 1    9   29   21 o   43.255   1.3322   19.050   0.7989   22.496   1.5544   15.406   1.6435   47.358   1.6412   39.153   2.0989 8.205059 2.664312 
1 1 1    9   29   22 o   57.996   1.2567   33.753   1.0299   34.201   2.1166   33.328   2.0060   58.366   1.8132   57.626   1.7406 0.7403488 2.513427 
1 1 1    9   29   23 o   25.837   2.2688   6.6164   0.7915   5.9075   1.3087   7.7015   2.0029   24.180   2.7061   27.495   3.6424 -3.314388 4.537624 
1 1 1    9   29   24 o   76.771   1.3277   59.243   1.4403   57.972   2.7986   60.592   2.9676   75.930   1.8429   77.611   1.9118 -1.680923 2.655400 
1 1 1    9   29   25 o   12.845   3.1536   0.9507   0.8088   2.4054   1.1581  -2.4177   2.6819   15.013   3.8413   10.678   5.0026 4.334653 6.307223 
1 1 1    9   29   26 o   15.329   3.7673   1.9848   1.0923   3.3300   1.7603  -0.2150   2.8785   17.498   4.8597   13.161   5.7580 4.336854 7.534662 
1 1 1    9   29   27 f   25.452   2.4743   6.9111   0.8330   9.2221   1.6988   4.6879   1.6343   30.038   2.8278   20.867   4.0610 9.171640 4.948515 
1 1 1    9   29   28 o   23.697   2.6876   5.9238   0.8779   5.1579   1.6865   6.7553   1.8309   21.890   4.0010   25.503   3.5895 -3.613276 5.375175 
1 1 1    9   29   29 o   35.422   2.1629   12.976   1.0787   13.606   2.0890   12.303   2.2303   36.378   2.8712   34.466   3.2355 1.912102 4.325742 
1 1 1    9   29   30 o   13.366   3.6002   1.5479   0.8859   1.2595   1.4254   2.0214   2.3409   11.918   4.4513   14.814   5.6596 -2.895428 7.200382 
1 1 1    9   29   31 o   14.731   3.4635   1.2824   1.1406   4.1687   1.8340  -3.4652   3.0167   19.080   4.8053   10.381   4.9893 8.698707 6.927035 
1 1 1    9   29   32 o   12.633   3.5181   0.8968   0.9239  -0.3994   1.5329   2.8631   2.3255   9.1548   4.0884   16.112   5.7265 -6.956813 7.036195 
1 1 1    9   29   33 o   13.648   3.6166   1.7665   0.9665   2.3931   1.5944   0.8018   2.4545   14.527   4.7603   12.769   5.4459 1.758180 7.233184 
1 1 1    9   29   34 o   10.894   3.0650  -0.1933   0.7793  -2.1750   1.2872   2.8477   1.9753   6.3105   3.0826   15.477   5.2986 -9.166726 6.130026 
1 1 1    9   29   35 o   16.959   3.7283   3.1828   1.2264   5.2685   1.8708  -0.7864   3.5604   21.147   4.5537   12.770   5.9048 8.377207 7.456682 
1 1 1    9   29   36 o   9.3867   3.0062  -0.5794   0.8290  -1.4868   1.4254   0.6820   1.9814   7.3523   3.5082   11.421   4.8827 -4.068932 6.012387 
1 1 1    9   30    0 o  104.057   2.2522  108.492   3.3109  115.873   6.7185  101.321   6.5280  107.550   3.1234  100.563   3.2457 6.986938 4.504484 
1 1 1    9   30    1 o   97.271   2.2146   93.737   3.0142  109.062   6.7922   81.509   5.4190  104.333   3.2551   90.209   3.0036 14.12389 4.429102 
1 1 1    9   30    2 o  132.201   1.8490  182.368   2.8897  197.824   4.4390  153.542   8.2790  140.618   1.5784  123.785   3.3441 16.83298 3.697905 
1 1 1    9   30    3 o   87.831   1.6265   78.664   1.8018   82.680   2.8785   71.943   4.8169   90.907   1.5832   84.756   2.8416 6.151649 3.252906 
1 1 1    9   30    4 o  135.596   1.9642  193.895   3.2325  218.010   5.1425  153.084   8.7030  147.609   1.7419  123.582   3.5211 24.02744 3.928452 
1 1 1    9   30    5 o   89.067   1.7353   85.633   1.7949   98.814   2.8017   62.134   4.9951   99.386   1.4095   78.749   3.1715 20.63736 3.470621 
1 1 1    9   30    6 o  232.138   2.2716  540.023   7.4565  551.095   14.945  528.998   14.881  234.517   3.1864  229.759   3.2383 4.757370 4.543118 
1 1 1    9   30    7 o  163.633   2.5176  268.115   8.2391  268.115   8.2391  ?   ?   163.633   2.5176  ?   ?       ?      ? 
1 1 1    9   30    8 o  213.628   3.0335  457.331   12.961  457.331   12.961  ?   ?   213.628   3.0335  ?   ?       ?      ? 
1 1 1    9   30    9 o   73.028   1.5585   53.364   2.2764   53.364   2.2764  ?   ?    73.028   1.5585  ?   ?       ?      ? 
1 1 1    9   30   10 o   85.485   1.7770   73.141   3.0382   73.141   3.0382  ?   ?    85.485   1.7770  ?   ?       ?      ? 
1 1 1    9   30   11 o   74.503   1.2739   55.603   1.3382   56.516   2.5774   54.617   2.7832   75.143   1.7150   73.863   1.8841 1.279816 2.547724 
1 1 1    9   30   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   30   13 o  105.170   1.5160  110.804   2.2538  112.727   4.6080  108.964   4.4114  106.060   2.1724  104.281   2.1152 1.779594 3.031995 
1 1 1    9   30   14 o  109.405   1.4745  119.589   2.2747  132.827   4.8169  107.744   4.3100  115.123   2.0921  103.686   2.0784 11.43652 2.948974 
1 1 1    9   30   15 o   69.139   1.3268   47.692   1.2922   42.535   2.4238   53.582   2.7679   65.154   1.8601   73.124   1.8926 -7.970284 2.653623 
1 1 1    9   30   16 o   28.470   1.5291   8.1594   0.6127   8.8566   1.2042   7.4373   1.2472   29.718   2.0261   27.222   2.2909 2.495792 3.058293 
1 1 1    9   30   17 o   29.508   1.7054   9.1984   0.6616   5.7416   1.3824   12.371   1.2687   23.887   2.8937   35.129   1.8058 -11.24273 3.410893 
1 1 1    9   30   18 o   54.422   1.3705   29.664   1.0506   28.772   1.9814   30.671   2.2364   53.561   1.8497   55.283   2.0227 -1.722843 2.740931 
1 1 1    9   30   19 o   36.836   1.5614   13.698   0.7774   14.018   1.3363   13.253   1.8586   37.382   1.7874   36.289   2.5608 1.093029 3.122844 
1 1 1    9   30   20 o   54.072   1.3166   29.415   1.0037   31.632   1.9876   27.153   2.0275   56.145   1.7701   51.999   1.9496 4.145817 2.633237 
1 1 1    9   30   21 o   28.875   2.4212   8.8350   0.9208   10.924   1.6742   6.2822   2.0459   32.928   2.5423   24.821   4.1214 8.107325 4.842437 
1 1 1    9   30   22 f   45.169   1.6698   20.470   1.0620   18.844   1.9814   22.349   2.2886   43.254   2.2905   47.085   2.4304 -3.830318 3.339580 
1 1 1    9   30   23 o   30.032   1.8617   9.1782   0.7765   8.4849   1.6927   9.7659   1.4346   28.940   2.9245   31.124   2.3047 -2.184200 3.723442 
1 1 1    9   30   24 o   37.976   1.5884   14.510   0.8488   12.405   1.6036   16.878   1.8033   35.052   2.2875   40.899   2.2045 -5.847801 3.176836 
1 1 1    9   30   25 o   77.759   1.4755   61.069   1.6203   62.097   3.1642   59.990   3.3208   78.454   2.0166   77.064   2.1546 1.390732 2.951071 
1 1 1    9   30   26 o   9.9798   3.4140  -2.1651   0.9347  -2.9153   1.2995  -0.2427   3.3300   5.9494   2.9435   14.010   6.1609 -8.060731 6.827905 
1 1 1    9   30   27 o   33.794   2.0387   11.715   0.9664   11.323   2.0582   12.061   1.8217   33.200   3.0997   34.387   2.6488 -1.187283 4.077301 
1 1 1    9   30   28 o   41.394   1.6146   17.445   0.9415   17.867   1.8094   16.988   1.9630   41.953   2.1564   40.835   2.4036 1.118073 3.229142 
1 1 1    9   30   29 o   44.842   1.6848   20.762   1.0322   22.290   1.8463   18.825   2.3409   46.880   1.9692   42.804   2.7344 4.076073 3.369660 
1 1 1    9   30   30 o   29.864   2.6789   9.3787   1.1215   7.9350   2.0398   11.142   2.4914   27.364   3.7272   32.365   3.8489 -5.001318 5.357802 
1 1 1    9   30   31 o   18.158   4.1520   3.8943   1.2170   4.0704   2.2794   3.6925   2.6112   18.539   5.6430   17.777   6.0920 0.7616634 8.303970 
1 1 1    9   30   32 o   14.137   3.6508   2.0574   0.9524   1.5483   1.7818   2.6419   2.0459   12.912   4.9363   15.363   5.3801 -2.451112 7.301587 
1 1 1    9   30   33 o   12.364   3.3473   0.8074   0.9520   2.3716   1.4991  -1.9139   2.6081   14.411   4.6097   10.317   4.8548 4.093789 6.694599 
1 1 1    9   30   34 o   11.134   3.2291   0.5010   0.8527  -0.7465   1.5667   1.9907   1.8708   8.6477   3.9658   13.620   5.0971 -4.972412 6.458147 
1 1 1    9   30   35 f   13.938   3.6953   1.9035   0.9386   0.6513   1.4961   4.0120   2.5190   10.424   4.3382   17.453   5.9834 -7.028806 7.390585 
1 1 1    9   30   36 o   14.908   3.7883   2.1315   1.1956   3.7693   1.7203  -1.6005   3.9199   17.437   4.7887   12.379   5.8714 5.058235 7.576635 
1 1 1    9   31    0 o   70.228   2.0124   49.477   1.9815   50.507   3.7110   48.298   4.2516   71.021   2.6126   69.434   3.0617 1.587402 4.024835 
1 1 1    9   31    1 o   27.855   3.2409   7.9945   1.2157   10.866   2.5774   5.4313   2.3009   32.914   3.9154   22.795   5.1655 10.11877 6.481724 
1 1 1    9   31    2 o  155.000   2.1439  255.213   3.9251  287.041   6.1225  198.359   10.936  169.368   1.8074  140.631   3.8883 28.73753 4.287860 
1 1 1    9   31    3 o  138.261   2.0324  202.522   3.3433  227.411   5.2378  158.598   9.2436  150.756   1.7372  125.766   3.6750 24.99034 4.064850 
1 1 1    9   31    4 o   62.899   1.5889   43.920   1.0955   51.634   1.6681   29.159   3.1918   71.847   1.1609   53.951   2.9581 17.89631 3.177716 
1 1 1    9   31    5 o  132.692   2.0369  186.829   3.1778  209.126   4.9306  146.402   8.9395  144.566   1.7053  120.817   3.6996 23.74934 4.073716 
1 1 1    9   31    6 o  114.075   2.0372  130.256   4.6479  130.256   4.6479  ?   ?   114.075   2.0372  ?   ?       ?      ? 
1 1 1    9   31    7 o  146.649   1.6289  215.240   3.3759  227.521   6.9089  203.505   6.6017  150.739   2.2917  142.559   2.3154 8.179688 3.257769 
1 1 1    9   31    8 o   26.397   1.5040   6.9766   0.5613   6.9673   1.1366   6.9857   1.1090   26.379   2.1544   26.415   2.0992 -0.3571129E-01 3.008027 
1 1 1    9   31    9 o   59.882   1.1338   35.888   0.9598   35.697   1.9446   36.074   1.8954   59.723   1.6280   60.040   1.5785 -0.3166580 2.267576 
1 1 1    9   31   10 o   52.594   1.5253   27.729   1.1316   28.373   2.1934   27.043   2.3378   53.229   2.0604   51.959   2.2496 1.269730 3.050571 
1 1 1    9   31   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   31   12 o  140.640   1.7155  197.094   3.3922  221.740   7.4035  176.253   6.2607  148.693   2.4895  132.587   2.3610 16.10634 3.431034 
1 1 1    9   31   13 o  126.125   1.5569  158.986   2.7685  171.325   5.8921  148.049   5.2224  130.720   2.2537  121.531   2.1486 9.189453 3.113786 
1 1 1    9   31   14 o   45.206   1.4362   20.440   0.9108   21.105   1.9845   19.876   1.6835   45.877   2.1629   44.535   1.8900 1.341106 2.872320 
1 1 1    9   31   15 o   89.897   1.5362   80.551   1.9275   75.599   3.4652   86.759   4.3438   86.827   1.9955   92.968   2.3362 -6.140831 3.072403 
1 1 1    9   31   16 o   30.251   1.7214   9.1821   0.7329   9.0194   1.3793   9.3665   1.5636   29.973   2.3010   30.530   2.5608 -0.5569630 3.442721 
1 1 1    9   31   17 o   59.293   1.2052   35.223   1.0100   34.004   1.9692   36.508   2.0736   58.241   1.6905   60.345   1.7181 -2.103615 2.410342 
1 1 1    9   31   18 o   34.701   1.5409   12.178   0.7462   9.6645   1.4623   14.798   1.5237   31.006   2.3581   38.396   1.9842 -7.390221 3.081810 
1 1 1    9   31   19 o   43.856   1.5083   19.389   0.9311   20.831   1.8217   17.882   1.9046   45.542   2.0000   42.170   2.2583 3.371929 3.016624 
1 1 1    9   31   20 o   57.276   1.3962   32.644   1.0916   31.000   1.8647   34.965   2.6327   55.588   1.6773   58.963   2.2325 -3.375729 2.792351 
1 1 1    9   31   21 o   48.016   1.5313   23.094   1.0355   20.914   1.9354   25.602   2.2272   45.596   2.1223   50.436   2.2079 -4.839687 3.062532 
1 1 1    9   31   22 f   38.962   1.7645   15.244   0.9474   14.749   1.6589   15.904   2.2088   38.271   2.1673   39.652   2.7852 -1.381237 3.529058 
1 1 1    9   31   23 o   34.004   2.2305   12.144   1.0172   14.515   1.8616   9.2866   2.2426   37.898   2.4561   30.109   3.7241 7.789364 4.461079 
1 1 1    9   31   24 o   20.001   2.4635   4.1311   0.6612   3.9199   1.1489   4.4175   1.5575   19.628   2.9268   20.375   3.9635 -0.7472305 4.927011 
1 1 1    9   31   25 o   14.533   3.6349   1.4300   1.0783   3.1672   1.6927  -1.6189   2.9706   17.073   4.7733   11.992   5.4833 5.081168 7.269820 
1 1 1    9   31   26 o   31.729   1.8610   10.710   0.7814   14.518   1.5268   6.7185   1.6005   37.888   2.0149   25.571   3.1295 12.31663 3.722062 
1 1 1    9   31   27 o   36.283   2.0360   13.522   1.0403   15.213   2.1166   11.889   2.0459   38.558   2.7447   34.008   3.0080 4.549255 4.072063 
1 1 1    9   31   28 o   36.311   2.0441   13.568   1.0406   16.328   2.1842   11.056   1.9876   39.891   2.7377   32.731   3.0363 7.160770 4.088246 
1 1 1    9   31   29 o   13.449   3.9941   1.0358   1.0292   1.0383   1.4193   1.0291   3.7448   11.399   4.3930   15.498   6.6717 -4.099332 7.988114 
1 1 1    9   31   30 o   19.530   3.8277   4.4809   1.0959   4.8323   2.2088   4.1349   2.1750   20.292   5.3613   18.768   5.4646 1.524139 7.655458 
1 1 1    9   31   31 o   17.936   3.6996   3.5058   1.1519   0.8018   2.2825   6.2607   2.3255   12.656   5.3179   23.216   5.1447 -10.55962 7.399174 
1 1 1    9   31   32 o   16.189   3.8660   2.6152   1.2281   4.3530   1.8647  -0.7373   3.5973   19.222   4.8481   13.157   6.0234 6.064817 7.732090 
1 1 1    9   31   33 o   26.911   3.0750   8.2599   1.1366   9.2866   2.2886   7.2468   2.2579   28.974   3.9494   24.847   4.7144 4.127300 6.150087 
1 1 1    9   31   34 o   33.243   3.0402   12.504   1.4214   13.084   2.7464   11.882   2.9460   34.296   4.0039   32.190   4.5761 2.106216 6.080478 
1 1 1    9   31   35 o   13.483   4.1871   0.8248   1.5238   1.7572   2.3654  -0.8632   4.2824   13.543   5.5232   13.423   6.2946 0.1194572 8.374249 
1 1 1    9   32    0 o   23.331   3.6439   5.6132   1.2604   9.1546   2.6296   2.3531   2.4207   30.194   4.3546   16.468   5.8437 13.72543 7.287713 
1 1 1    9   32    1 o  133.570   2.4884  178.327   4.6834  202.091   9.9318  157.120   8.8627  141.966   3.4979  125.174   3.5402 16.79250 4.976786 
1 1 1    9   32    2 o  128.035   2.0537  171.667   3.3369  195.677   5.5542  135.533   8.3589  139.822   1.9862  116.248   3.5953 23.57401 4.107432 
1 1 1    9   32    3 o   98.337   1.6133  102.477   1.8733  114.764   2.9153   80.388   5.2408  107.104   1.3610   89.569   2.9256 17.53549 3.226654 
1 1 1    9   32    4 o   77.876   1.6057   65.518   1.3706   73.510   2.0398   49.149   4.1779   85.723   1.1898   70.029   2.9830 15.69357 3.211495 
1 1 1    9   32    5 f   41.823   1.8929   19.252   0.7618   21.246   1.0598   14.156   2.7095   46.085   1.1499   37.560   3.6069 8.524887 3.785707 
1 1 1    9   32    6 f   78.636   1.5256   65.020   1.4172   71.630   2.1903   52.903   4.0151   84.615   1.2943   72.658   2.7630 11.95707 3.051149 
1 1 1    9   32    7 o   89.898   1.9102   80.904   3.4345   80.904   3.4345  ?   ?    89.898   1.9102  ?   ?       ?      ? 
1 1 1    9   32    8 o   65.395   1.3455   42.750   1.2380   41.736   2.3224   43.908   2.6511   64.570   1.7984   66.220   2.0018 -1.650513 2.690948 
1 1 1    9   32    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   32   10 f   45.958   1.2256   20.917   0.7860   18.705   1.4008   23.743   1.7910   43.225   1.6204   48.691   1.8391 -5.466297 2.451134 
1 1 1    9   32   11 o   57.555   1.2089   33.294   0.9751   34.901   1.8432   31.488   2.0705   59.042   1.5609   56.067   1.8465 2.974468 2.417834 
1 1 1    9   32   12 o   69.958   1.2494   49.042   1.2290   49.342   2.3194   48.703   2.6143   70.193   1.6521   69.723   1.8748 0.4705353 2.498852 
1 1 1    9   32   13 o   86.707   1.3207   75.252   1.6144   73.421   3.0659   77.288   3.4099   85.601   1.7908   87.812   1.9416 -2.210518 2.641343 
1 1 1    9   32   14 o  117.464   1.5980  138.266   2.6509  148.393   5.5173  128.901   5.1026  121.596   2.2687  113.332   2.2512 8.263855 3.196057 
1 1 1    9   32   15 o   81.912   1.3950   67.242   1.6137   73.034   3.3270   61.787   3.1334   85.337   1.9493   78.487   1.9962 6.850616 2.790067 
1 1 1    9   32   16 o   13.328   3.0029   1.7149   0.6648   2.3900   1.2780   0.9830   1.3855   15.104   4.1182   11.553   4.3715 3.550875 6.005804 
1 1 1    9   32   17 o   78.142   1.3239   61.139   1.4591   68.171   3.0597   54.728   2.7894   82.431   1.8559   73.853   1.8885 8.577675 2.647779 
1 1 1    9   32   18 o   25.867   1.8734   6.7382   0.6825   7.7046   1.4193   5.8429   1.3148   27.659   2.5657   24.075   2.7306 3.583532 3.746866 
1 1 1    9   32   19 o   44.345   1.5430   19.730   0.9656   21.639   2.0244   17.990   1.8463   46.392   2.1819   42.299   2.1824 4.092659 3.086026 
1 1 1    9   32   20 o   14.388   3.2701   2.0478   0.7310   1.7818   1.2442   2.4269   1.7725   13.268   4.1949   15.507   5.0177 -2.238884 6.540163 
1 1 1    9   32   21 o   40.665   1.7708   16.543   1.0061   12.976   1.8371   20.862   2.2241   35.852   2.5620   45.478   2.4453 -9.625954 3.541638 
1 1 1    9   32   22 o   10.804   3.4079  -0.7845   1.0518  -1.3609   1.9354  -0.0983   2.3040   9.5483   4.3909   12.060   5.2129 -2.511885 6.815725 
1 1 1    9   32   23 o   33.263   1.8806   11.242   0.8689   11.465   1.5790   10.970   1.9323   33.680   2.3441   32.846   2.9414 0.8341370 3.761254 
1 1 1    9   32   24 o   42.502   2.0037   18.219   1.1919   16.177   2.1473   20.767   2.6788   39.890   2.6916   45.115   2.9688 -5.225548 4.007317 
1 1 1    9   32   25 o   13.186   3.8059   0.5838   1.1658   1.8063   1.8708  -1.4377   3.0935   14.014   5.1207   12.358   5.6319 1.656375 7.611807 
1 1 1    9   32   26 o   53.408   1.5308   29.081   1.1309   30.394   2.0521   27.470   2.5190   54.851   1.8706   51.966   2.4237 2.884304 3.061647 
1 1 1    9   32   27 o   35.663   1.9456   12.878   0.9702   15.566   2.1903   10.740   1.7418   38.943   2.8122   32.383   2.6894 6.560097 3.891171 
1 1 1    9   32   28 o   25.257   2.7199   6.7917   0.9436   8.1193   2.0060   5.6125   1.7818   27.817   3.6058   22.696   4.0730 5.120522 5.439760 
1 1 1    9   32   29 o   19.343   3.1468   4.2146   0.8390   4.4329   1.5575   3.9598   1.8186   20.061   4.0238   18.625   4.8391 1.435730 6.293503 
1 1 1    9   32   30 o   22.407   3.5252   5.6427   1.0567   4.6817   1.7910   7.0257   2.5774   20.331   4.5229   24.482   5.4084 -4.151459 7.050310 
1 1 1    9   32   31 o   12.602   3.7622   0.8027   1.1536   1.1397   2.1719   0.4209   2.4607   12.828   5.2722   12.375   5.3686 0.4527149 7.524470 
1 1 1    9   32   32 f   13.607   3.8237   1.5162   1.1298   2.2886   1.8862   0.3625   2.8170   14.394   5.1532   12.819   5.6504 1.575279 7.647412 
1 1 1    9   32   33 o   15.653   3.4328   2.3882   1.0380  -0.5222   2.0091   5.4989   2.1473   10.089   4.5820   21.217   5.1130 -11.12829 6.865685 
1 1 1    9   32   34 o   17.139   4.4003   3.8581   1.3719   3.4468   2.5559   4.3346   2.9614   16.425   5.9869   17.852   6.4504 -1.426983 8.800609 
1 1 1    9   32   35 o   10.985   3.7301  -1.5642   1.4018  -1.6773   2.1074  -1.3394   4.1871   9.0834   4.3068   12.887   6.0915 -3.803283 7.460281 
1 1 1    9   33    0 o  110.215   2.3698  121.964   3.6501  123.319   6.7307  120.358   7.9749  110.915   3.0342  109.516   3.6410 1.398186 4.739514 
1 1 1    9   33    1 o   13.772   3.8344   0.6638   1.1561  -0.8079   2.1780   2.3286   2.4637   11.063   4.9104   16.482   5.8906 -5.418675 7.668869 
1 1 1    9   33    2 o  108.291   1.8049  123.765   2.5050  147.373   4.3069   90.946   5.9873  121.345   1.7747   95.237   3.1434 26.10767 3.609737 
1 1 1    9   33    3 o   37.034   2.6816   17.679   0.6609   20.235   0.8509   8.7921   2.9583   44.978   0.9460   29.091   5.2792 15.88714 5.363256 
1 1 1    9   33    4 o  218.436   2.7254  502.390   7.6190  585.409   12.936  383.431   18.536  241.699   2.6761  195.172   4.7487 46.52754 5.450873 
1 1 1    9   33    5 o  101.739   1.8416  105.896   2.2631  110.699   3.4806   96.968   6.4696  105.170   1.6547   98.308   3.2905 6.861069 3.683125 
1 1 1    9   33    6 o  109.103   2.0965  120.948   2.5521  123.439   3.6956  115.387   8.2483  111.052   1.6639  107.154   3.8488 3.898140 4.193099 
1 1 1    9   33    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   33    8 o   90.646   1.9351   82.299   3.5082   82.299   3.5082  ?   ?    90.646   1.9351  ?   ?       ?      ? 
1 1 1    9   33    9 o   78.570   1.2077   61.789   1.3401   60.918   2.5897   62.724   2.7771   77.999   1.6601   79.140   1.7545 -1.141884 2.415425 
1 1 1    9   33   10 o   15.872   2.4125   2.6126   0.5219   2.3132   0.9585   2.9706   1.1459   14.875   3.3084   16.869   3.5122 -1.994266 4.825056 
1 1 1    9   33   11 o   61.529   1.3046   37.892   1.1319   42.507   2.3531   33.614   2.1811   65.138   1.8063   57.920   1.8829 7.218143 2.609194 
1 1 1    9   33   12 f   36.611   1.3712   13.207   0.6955   11.505   1.2073   15.520   1.6404   33.883   1.7816   39.339   2.0850 -5.455826 2.742480 
1 1 1    9   33   13 o   33.905   1.5180   11.449   0.7230   10.122   1.3271   13.038   1.5882   31.766   2.0889   36.045   2.2031 -4.279116 3.035970 
1 1 1    9   33   14 o   43.564   1.3693   19.291   0.8260   21.916   1.5636   16.352   1.7510   46.764   1.6719   40.364   2.1690 6.399113 2.738587 
1 1 1    9   33   15 o   20.687   2.4641   4.3524   0.6979   3.4376   1.2749   5.4589   1.5421   18.122   3.6457   23.253   3.3160 -5.131580 4.928181 
1 1 1    9   33   16 o   42.043   1.5044   17.768   0.8807   17.901   1.6036   17.606   1.9538   42.236   1.8983   41.850   2.3343 0.3861008 3.008735 
1 1 1    9   33   17 f   15.512   2.8812   2.5403   0.6426   2.2917   1.3087   2.7802   1.2626   14.805   4.2158   16.219   3.9284 -1.413121 5.762425 
1 1 1    9   33   18 o   72.157   1.3049   52.398   1.3269   56.485   2.6235   48.215   2.6849   75.025   1.7484   69.289   1.9375 5.736893 2.609749 
1 1 1    9   33   19 f   84.861   1.5518   72.439   1.8620   73.799   3.7816   71.120   3.6680   85.643   2.2078   84.080   2.1812 1.562569 3.103566 
1 1 1    9   33   20 o   42.637   1.6310   18.386   0.9781   20.072   1.9231   16.641   1.9907   44.654   2.1533   40.619   2.4504 4.035137 3.262068 
1 1 1    9   33   21 o   28.827   2.4794   9.0053   0.9063   11.465   1.6681   6.0795   1.9845   33.693   2.4754   23.962   4.2968 9.731222 4.958857 
1 1 1    9   33   22 o   42.672   1.6048   18.310   0.9647   16.678   1.8063   20.180   2.0705   40.649   2.2219   44.696   2.3163 -4.046623 3.209636 
1 1 1    9   33   23 o   16.686   3.2370   3.0094   0.7871   3.1396   1.5882   2.8815   1.5606   17.026   4.5682   16.347   4.5875 0.6797791 6.474036 
1 1 1    9   33   24 o   29.280   2.7954   9.5045   1.0298   13.554   2.0367   5.3637   2.0828   36.450   2.7939   22.111   4.8427 14.33929 5.590813 
1 1 1    9   33   25 o   55.581   1.6101   31.210   1.2587   29.073   2.3347   33.709   2.7310   53.560   2.1795   57.602   2.3706 -4.042068 3.220253 
1 1 1    9   33   26 o   75.561   1.5491   58.124   1.6462   66.229   3.3423   50.258   3.2440   80.828   2.0676   70.294   2.3075 10.53408 3.098273 
1 1 1    9   33   27 o   27.292   2.5940   7.7776   0.9901   9.6737   2.1350   6.1379   1.8463   30.437   3.5073   24.148   3.8228 6.288383 5.187980 
1 1 1    9   33   28 o   23.638   3.0061   6.2328   0.9549   7.5264   1.8125   4.7923   2.0183   26.797   3.3818   20.479   4.9708 6.318037 6.012127 
1 1 1    9   33   29 o   13.502   3.2894   1.7905   0.8036   0.7680   1.5698   2.8631   1.6466   11.118   4.5113   15.885   4.7884 -4.766122 6.578794 
1 1 1    9   33   30 o   13.206   3.5674   1.5167   0.9408   0.7772   1.7695   2.3562   2.0091   11.558   4.7560   14.854   5.3184 -3.295798 7.134701 
1 1 1    9   33   31 o   17.776   3.7438   3.5421   1.2202   5.5388   1.8248  -0.4884   3.6833   22.083   4.2846   13.470   6.1405 8.612823 7.487513 
1 1 1    9   33   32 f   11.480   3.8037  -1.0159   1.3618  -0.4147   2.0275  -2.2456   4.1472   10.264   4.6378   12.696   6.0302 -2.432179 7.607421 
1 1 1    9   33   33 o   16.843   4.0440   3.3906   1.2341   1.6005   2.4545   5.2009   2.4822   13.608   5.6007   20.079   5.8351 -6.471146 8.088015 
1 1 1    9   33   34 o   34.962   2.7147   13.693   1.3337   12.936   2.7709   14.395   2.5713   33.766   4.1031   36.158   3.5556 -2.391766 5.429378 
1 1 1    9   34    0 o   75.525   2.5024   57.398   2.6616   54.294   5.4958   60.313   5.1610   73.524   3.7374   77.526   3.3285 -4.002670 5.004736 
1 1 1    9   34    1 o  159.441   3.1047  253.764   6.9490  289.195   15.342  224.428   12.703  169.504   4.5254  149.378   4.2519 20.12529 6.209492 
1 1 1    9   34    2 o  144.847   3.2479  211.383   6.6291  213.716   12.690  208.831   13.879  145.735   4.3539  143.959   4.8206 1.776077 6.495748 
1 1 1    9   34    3 o   41.872   3.4422   17.681   2.0371   17.947   4.0212   17.409   4.1288   42.197   4.7648   41.546   4.9689 0.6510658 6.884305 
1 1 1    9   34    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   34    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   34    6 o   78.632   1.8707   68.041   1.6940   81.138   2.6757   45.441   4.6172   90.032   1.4860   67.233   3.4338 22.79919 3.741496 
1 1 1    9   34    7 o   55.189   1.9458   31.899   1.0778   33.506   1.4961   27.759   3.8554   57.861   1.2928   52.517   3.6706 5.344822 3.891623 
1 1 1    9   34    8 o   22.948   3.0138   6.9100   0.6640   8.6108   0.9185   2.4730   2.3962   29.326   1.5661   16.570   5.8205 12.75574 6.027538 
1 1 1    9   34    9 o   46.103   1.1686   21.286   0.7618   20.813   1.5145   21.765   1.5329   45.587   1.6611   46.619   1.6441 -1.031990 2.337178 
1 1 1    9   34   10 o   42.476   1.2605   17.868   0.7485   14.438   1.3517   22.125   1.6773   37.961   1.7804   46.991   1.7847 -9.029800 2.520901 
1 1 1    9   34   11 o   26.195   1.6768   6.8709   0.6164   6.6509   1.1397   7.1301   1.3425   25.745   2.2134   26.644   2.5193 -0.8980579 3.353523 
1 1 1    9   34   12 o   54.324   1.2383   29.425   0.9466   25.648   1.7664   33.786   2.0398   50.588   1.7459   58.060   1.7566 -7.472519 2.476656 
1 1 1    9   34   13 o   87.194   1.2576   76.248   1.5492   77.285   3.0351   75.166   3.1642   87.807   1.7283   86.582   1.8273 1.224731 2.515144 
1 1 1    9   34   14 o   41.353   1.4891   17.201   0.8654   17.716   1.6435   16.629   1.8278   42.019   1.9557   40.687   2.2462 1.332062 2.978271 
1 1 1    9   34   15 o   21.418   2.6161   4.8725   0.7472   6.1163   1.4285   3.5082   1.5667   24.631   2.8998   18.204   4.3551 6.426493 5.232189 
1 1 1    9   34   16 o   67.022   1.3761   45.289   1.2924   47.763   2.4484   42.523   2.7371   68.993   1.7744   65.052   2.1038 3.940269 2.752171 
1 1 1    9   34   17 o   51.437   1.2958   26.580   0.9406   29.000   1.9077   24.226   1.8555   53.755   1.7745   49.120   1.8887 4.635040 2.591536 
1 1 1    9   34   18 o   66.122   1.3506   44.162   1.2400   46.277   2.2733   41.626   2.7279   67.907   1.6738   64.336   2.1201 3.571091 2.701167 
1 1 1    9   34   19 o   37.146   1.8832   14.031   0.9667   14.755   1.7541   13.142   2.1535   38.269   2.2918   36.024   2.9890 2.245621 3.766474 
1 1 1    9   34   20 o   40.638   1.6915   16.671   0.9713   16.340   1.9753   16.991   1.9108   40.231   2.4550   41.044   2.3277 -0.8135376 3.383046 
1 1 1    9   34   21 o   22.798   3.0841   5.4139   0.9676   3.9721   1.7510   7.1946   2.1627   19.183   4.6137   26.414   4.0939 -7.230618 6.168135 
1 1 1    9   34   22 o   14.581   3.6431   1.4848   1.0876   3.3454   1.8801  -1.0691   2.5805   17.575   5.0688   11.587   5.2342 5.988068 7.286249 
1 1 1    9   34   23 o   28.571   2.4225   8.7367   0.9013   10.227   1.5698   6.7277   2.1166   31.741   2.4728   25.401   4.1664 6.340454 4.844982 
1 1 1    9   34   24 o   34.322   2.0570   12.061   0.9974   11.283   1.9661   12.862   2.0244   33.184   2.9624   35.460   2.8545 -2.276424 4.113911 
1 1 1    9   34   25 f   12.182   3.4348   0.7253   0.9377  -0.3994   1.8862   1.8371   1.8647   10.363   4.5884   14.001   5.1126 -3.638370 6.869663 
1 1 1    9   34   26 f   21.483   3.3239   5.2931   1.0319   7.5786   1.9415   2.7003   2.2026   26.930   3.6047   16.037   5.5855 10.89311 6.647735 
1 1 1    9   34   27 o   41.201   2.0392   17.420   1.1279   16.887   1.8893   18.211   2.7986   40.657   2.3235   41.746   3.3519 -1.089283 4.078458 
1 1 1    9   34   28 o   27.234   2.4066   7.8051   0.9232   7.8182   1.7603   7.7906   1.9415   27.329   3.2205   27.139   3.5770 0.1897907 4.813179 
1 1 1    9   34   29 o   26.947   3.0379   7.9204   1.0663   13.431   2.5129   3.8584   1.8524   35.615   3.5279   18.280   4.9466 17.33496 6.075758 
1 1 1    9   34   30 o   35.669   2.0950   13.439   1.0287   14.051   1.8524   12.675   2.3132   36.826   2.5151   34.512   3.3513 2.313385 4.190090 
1 1 1    9   34   31 o   11.613   3.4096   0.8268   0.9208   0.8786   1.8248   0.7741   1.8586   11.665   4.8188   11.561   4.8249 0.1033163 6.819162 
1 1 1    9   34   32 o   12.331   3.8546   0.1140   1.3317   1.1336   2.1750  -1.4961   3.4345   12.578   5.2324   12.085   5.6617 0.4926710 7.709294 
1 1 1    9   34   33 o   36.466   2.6667   14.724   1.3686   13.563   2.5467   16.073   2.9583   35.051   3.6328   37.881   3.9048 -2.829544 5.333351 
1 1 1    9   34   34 f   33.049   2.9768   12.577   1.3712   12.549   2.5160   12.611   3.0136   33.450   3.7608   32.648   4.6153 0.8017082 5.953576 
1 1 1    9   35    0 o   61.517   3.4257   0.0000   0.0000  ?   ?    38.031   4.2148  ?   ?    61.517   3.4257      ?      ? 
1 1 1    9   35    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   35    2 f   43.092   2.5135   18.683   1.4812   26.554   3.2717   12.171   2.7064   51.415   3.1816   34.770   3.8919 16.64490 5.026904 
1 1 1    9   35    3 o   13.145   2.8494   1.5379   0.4331   1.8985   0.5284  -0.1014   2.4023   13.767   1.9190   12.523   5.3659 1.243426 5.698712 
1 1 1    9   35    4 o  127.227   2.1153  172.056   3.1590  192.240   4.8937  135.300   8.9119  138.546   1.7661  115.907   3.8444 22.63967 4.230669 
1 1 1    9   35    5 o   62.233   1.7075   40.535   1.1131   42.836   1.5790   35.036   3.7724   65.425   1.2067   59.041   3.1948 6.384651 3.415064 
1 1 1    9   35    6 o   53.568   1.6724   28.587   0.9679   28.318   1.3640   29.245   3.3331   53.192   1.2821   53.945   3.0894 -0.7532730 3.344862 
1 1 1    9   35    7 o   17.173   3.2795   2.8828   0.6435   2.9676   0.8540   2.6235   2.6112   17.197   2.4830   17.148   6.0708 0.4929733E-01 6.558928 
1 1 1    9   35    8 o   52.849   1.7858   29.523   1.0278   31.841   1.4991   24.468   3.2686   56.398   1.3291   49.300   3.3150 7.097744 3.571537 
1 1 1    9   35    9 o   26.078   1.6847   6.8607   0.6138   5.4497   1.1919   8.3589   1.2657   23.293   2.5586   28.864   2.1924 -5.571808 3.369461 
1 1 1    9   35   10 o   14.783   2.7154   2.2901   0.5859   1.6189   1.1827   2.9491   1.1612   12.787   4.0948   16.778   3.5675 -3.991803 5.430877 
1 1 1    9   35   11 o   25.848   1.8574   6.8021   0.6645   7.6216   1.2472   5.8675   1.4223   27.554   2.2633   24.143   2.9456 3.410330 3.714725 
1 1 1    9   35   12 o   32.466   1.6040   10.568   0.7343   10.171   1.3916   11.010   1.5544   31.828   2.1861   33.104   2.3478 -1.275959 3.207989 
1 1 1    9   35   13 o   39.371   1.4055   15.430   0.7687   14.435   1.3609   16.721   1.7664   37.938   1.7936   40.804   2.1645 -2.865864 2.811031 
1 1 1    9   35   14 o   33.411   1.6698   11.185   0.7860   10.408   1.4746   12.073   1.6835   32.177   2.2913   34.644   2.4296 -2.467106 3.339653 
1 1 1    9   35   15 o   61.895   1.3293   38.519   1.1611   40.710   2.2948   36.274   2.3501   63.690   1.8015   60.100   1.9551 3.589233 2.658583 
1 1 1    9   35   16 o   43.089   1.5605   18.676   0.9261   18.718   1.6374   18.622   2.1320   43.175   1.8962   43.003   2.4789 0.1724358 3.120960 
1 1 1    9   35   17 o   14.354   3.2961   1.9741   0.7505   1.3609   1.2810   2.8416   1.8125   12.184   4.2581   16.524   5.0323 -4.339919 6.592117 
1 1 1    9   35   18 o   26.271   2.1008   6.9173   0.7063   6.7123   1.1151   7.2714   1.9261   25.823   2.1592   26.720   3.6044 -0.8970032 4.201632 
1 1 1    9   35   19 o   69.982   1.5018   49.341   1.4845   50.024   2.9030   48.627   3.0382   70.493   2.0591   69.472   2.1867 1.021248 3.003554 
1 1 1    9   35   20 o   73.211   1.5274   54.220   1.5638   56.052   2.9153   52.101   3.3731   74.605   1.9538   71.817   2.3484 2.788773 3.054889 
1 1 1    9   35   21 o   53.458   1.5733   28.818   1.1859   27.580   2.2456   30.204   2.5129   52.262   2.1484   54.653   2.2989 -2.390842 3.146564 
1 1 1    9   35   22 o   15.936   3.6254   2.4686   0.9704   1.0691   1.7664   4.1748   2.1535   12.425   4.8774   19.447   5.3652 -7.022069 7.250874 
1 1 1    9   35   23 o   11.671   3.1154   1.0344   0.7153   0.4762   1.3578   1.6558   1.5114   10.222   4.1794   13.119   4.6213 -2.897158 6.230869 
1 1 1    9   35   24 o   40.573   2.0662   17.418   1.1279   21.307   2.1074   12.939   2.4269   45.796   2.3008   35.350   3.4327 10.44677 4.132438 
1 1 1    9   35   25 o   16.660   3.3796   3.0376   0.8490   2.2364   1.6067   3.9352   1.8002   14.545   4.7786   18.775   4.7804 -4.229305 6.759230 
1 1 1    9   35   26 f   19.616   3.2942   4.1052   1.1044   7.8029   2.2118   0.4178   2.2057   27.086   4.0830   12.146   5.1708 14.93988 6.588486 
1 1 1    9   35   27 o   27.578   2.6474   8.0527   1.0061   7.9473   1.7787   8.1899   2.3163   27.574   3.2253   27.581   4.1991 -0.6284714E-02 5.294787 
1 1 1    9   35   28 o   19.112   3.5880   4.2435   0.9797   4.2916   1.7725   4.1841   2.1903   19.395   4.6275   18.828   5.4845 0.5673676 7.175904 
1 1 1    9   35   29 o   26.112   3.0376   7.6159   1.0809   6.5649   2.2088   8.6231   2.1166   23.895   4.7908   28.329   3.7358 -4.434216 6.075196 
1 1 1    9   35   30 o   9.7120   3.0144  -0.5319   0.8339  -1.8801   1.5514   1.0353   1.8033   7.5089   3.6013   11.915   4.8349 -4.406090 6.028733 
1 1 1    9   35   31 o   11.305   3.6158  -0.2324   1.1781   0.1966   1.8924  -0.9400   3.1212   10.681   4.6708   11.929   5.5208 -1.248374 7.231531 
1 1 1    9   35   32 o   21.920   3.6166   5.9023   1.1282   8.3343   2.4238   3.7847   2.1105   26.512   4.7424   17.329   5.4616 9.183632 7.233186 
1 1 1    9   35   33 o   13.536   3.9341   1.7126   1.2133   1.9722   2.3992   1.4469   2.4545   13.882   5.6000   13.190   5.5271 0.6920452 7.868248 
1 1 1    9   36    0 o   67.642   2.4554   46.072   2.2902   46.323   4.0643   45.748   5.2470   67.906   2.9926   67.377   3.8937 0.5284271 4.910852 
1 1 1    9   36    1 o   30.530   3.1429   9.6731   1.2955   11.256   2.5006   7.9718   2.6880   33.430   3.7401   27.631   5.0519 5.798235 6.285702 
1 1 1    9   36    2 o   59.873   2.2413   36.375   1.8684   44.188   3.7724   28.708   3.7018   66.334   2.8435   53.412   3.4653 12.92145 4.482601 
1 1 1    9   36    3 o   61.608   1.8573   41.597   1.0856   45.469   1.4961   31.356   3.9567   67.408   1.1097   55.809   3.5449 11.59965 3.714551 
1 1 1    9   36    4 o   28.071   2.8945   8.7628   0.6023   9.2344   0.7649   7.0164   2.8324   30.375   1.2592   25.767   5.6504 4.607529 5.788978 
1 1 1    9   36    5 o   51.780   1.7818   29.420   0.9969   33.528   1.4838   21.009   3.0382   57.875   1.2819   45.686   3.3251 12.18901 3.563643 
1 1 1    9   36    6 o   47.668   1.9189   24.743   0.9463   27.411   1.3609   18.653   3.1058   52.327   1.3004   43.008   3.6107 9.319054 3.837714 
1 1 1    9   36    7 o   69.221   1.8386   51.506   1.3722   56.746   2.0091   40.216   4.3284   75.283   1.3343   63.159   3.4266 12.12466 3.677276 
1 1 1    9   36    8 o  107.886   2.0899  120.364   2.4922  125.500   3.6188  109.001   8.0056  111.922   1.6167  103.851   3.8544 8.071373 4.179714 
1 1 1    9   36    9 o   59.269   1.8545   34.767   1.2007   33.986   1.6957   36.664   4.1134   58.251   1.4556   60.288   3.4115 -2.036938 3.709025 
1 1 1    9   36   10 f   35.822   1.5311   12.870   0.7721   12.672   1.4561   13.093   1.6435   35.537   2.0488   36.107   2.2759 -0.5707893 3.062206 
1 1 1    9   36   11 o   26.339   1.7453   7.0210   0.6430   7.6493   1.2288   6.3314   1.3486   27.597   2.2263   25.082   2.6884 2.514704 3.490556 
1 1 1    9   36   12 o   65.737   1.2703   43.272   1.1791   40.222   2.2641   46.587   2.4607   63.325   1.7877   68.149   1.8054 -4.824646 2.540673 
1 1 1    9   36   13 o   11.759   3.2699   0.5483   0.8559  -0.7373   1.9046   1.5974   1.5544   10.223   4.5616   13.296   4.6863 -3.072562 6.539828 
1 1 1    9   36   14 o   17.314   2.8880   3.1287   0.6812   2.8109   1.1827   3.5604   1.6067   16.322   3.7068   18.307   4.4297 -1.985155 5.776048 
1 1 1    9   36   15 o   12.095   3.2141   0.4436   0.8735   2.0736   1.3947  -2.2886   2.3378   14.253   4.4294   9.9379   4.6585 4.315201 6.428204 
1 1 1    9   36   16 o   34.141   1.6272   11.741   0.7841   11.585   1.6189   11.889   1.5206   33.911   2.3871   34.371   2.2121 -0.4600830 3.254460 
1 1 1    9   36   17 o   27.737   2.2480   7.9826   0.8509   9.4280   1.5944   6.3283   1.8248   30.556   2.6089   24.918   3.6616 5.638468 4.495946 
1 1 1    9   36   18 o   14.894   3.2319   2.2789   0.7556   2.7126   1.3087   1.6865   1.7879   15.958   4.0834   13.830   5.0106 2.127495 6.463747 
1 1 1    9   36   19 o   61.383   1.5367   38.166   1.3248   43.576   2.6634   32.812   2.6358   65.764   2.0250   57.002   2.3120 8.762608 3.073416 
1 1 1    9   36   20 o   38.372   1.8236   14.924   0.9887   13.965   1.9354   15.925   2.0214   37.107   2.6078   39.638   2.5498 -2.530636 3.647218 
1 1 1    9   36   21 o   41.117   1.7635   17.102   1.0224   18.453   2.1750   15.904   1.9292   42.631   2.5509   39.603   2.4357 3.028114 3.527047 
1 1 1    9   36   22 o   9.9178   3.3132  -2.3085   1.1843  -1.9231   2.0214  -2.8539   2.8600   9.1572   4.2996   10.678   5.0421 -1.521325 6.626380 
1 1 1    9   36   23 o   26.738   2.2365   7.2015   0.8259   5.2193   1.4408   9.8642   1.9354   22.509   3.2004   30.966   3.1250 -8.456470 4.473012 
1 1 1    9   36   24 o   37.488   2.3038   14.420   1.2112   12.690   2.2026   16.533   2.6911   35.057   3.1415   39.919   3.3706 -4.862438 4.607642 
1 1 1    9   36   25 f   14.800   3.8345   2.1169   1.0279   1.7940   1.8002   2.5467   2.3962   13.721   5.0222   15.879   5.7959 -2.158450 7.669059 
1 1 1    9   36   26 o   21.609   3.1545   5.2068   0.9535   7.1424   1.9753   3.4007   1.8432   25.938   3.8077   17.279   5.0304 8.658882 6.308999 
1 1 1    9   36   27 o   40.158   2.0979   17.070   1.1564   19.406   2.1535   14.362   2.4975   43.417   2.4800   36.898   3.3844 6.519131 4.195746 
1 1 1    9   36   28 o   20.675   3.8691   4.9982   1.1104   4.5988   1.8586   5.5910   2.7587   20.021   4.7142   21.329   6.1363 -1.308363 7.738107 
1 1 1    9   36   29 o   18.464   3.8171   4.1282   1.0589   4.1841   2.1412   4.0735   2.0951   18.571   5.4268   18.356   5.3693 0.2148342 7.634105 
1 1 1    9   36   30 o   14.809   3.7875   2.4658   1.0089   2.0244   1.8217   3.0136   2.2610   13.714   5.0489   15.903   5.6471 -2.188880 7.575051 
1 1 1    9   36   31 o   32.552   2.5110   11.583   1.1346   12.451   2.1166   10.580   2.4453   34.185   3.0958   30.919   3.9544 3.266600 5.022064 
1 1 1    9   36   32 o   16.239   3.8551   3.2703   1.0930   2.1105   2.2671   4.3499   2.1105   14.014   5.5179   18.463   5.3853 -4.449025 7.710283 
1 1 1    9   36   33 o   26.143   3.3510   8.2502   1.1981   8.2882   2.5928   8.2176   2.2272   25.605   5.2437   26.681   4.1737 -1.076227 6.701982 
1 1 1    9   37    0 o   84.163   2.4999   71.388   2.9752   72.745   5.9658   70.038   5.9351   84.965   3.5107   83.361   3.5599 1.604469 4.999815 
1 1 1    9   37    1 o   55.274   2.4528   30.679   1.8890   39.448   4.1011   23.191   3.5021   62.594   3.2759   47.954   3.6515 14.64040 4.905626 
1 1 1    9   37    2 o   37.672   2.6996   14.572   1.4032   17.440   2.7187   11.514   2.9000   41.616   3.2664   33.729   4.2989 7.887127 5.399123 
1 1 1    9   37    3 o   23.923   3.0027   5.5864   0.5012   5.4036   0.6083   6.4420   2.8477   23.232   1.3091   24.614   5.8609 -1.381487 6.005322 
1 1 1    9   37    4 o   62.650   1.8745   42.374   1.2040   46.298   1.7142   33.113   4.0458   68.005   1.2603   57.295   3.5307 10.71030 3.748920 
1 1 1    9   37    5 o   57.113   1.5775   33.962   1.0111   36.035   1.4899   29.586   3.1457   59.996   1.2417   54.231   2.9003 5.765133 3.154944 
1 1 1    9   37    6 o   71.331   1.9214   55.772   1.4804   63.311   2.1995   40.252   4.5281   79.512   1.3831   63.149   3.5853 16.36385 3.842839 
1 1 1    9   37    7 o   66.006   1.7771   42.928   1.2712   41.736   1.7848   45.877   4.4175   64.556   1.3824   67.455   3.2744 -2.899132 3.554265 
1 1 1    9   37    8 o   12.302   3.3690   0.9888   0.6005   0.9923   0.7772   0.9769   2.6419   10.128   3.3236   14.476   5.8613 -4.348752 6.738047 
1 1 1    9   37    9 o   32.452   2.7358   11.933   0.7897   13.148   1.0844   8.6753   2.9061   36.225   1.4968   28.680   5.2629 7.544420 5.471595 
1 1 1    9   37   10 o   26.587   3.2924   7.6168   0.8040   7.8981   1.0783   6.7922   3.1611   28.055   1.9217   25.119   6.2982 2.936247 6.584823 
1 1 1    9   37   11 o   28.216   1.7416   8.0034   0.6942   7.7660   1.3425   8.2575   1.4377   27.786   2.4157   28.646   2.5094 -0.8592434 3.483216 
1 1 1    9   37   12 o   76.860   1.3634   59.313   1.4804   59.216   2.8846   59.416   3.0413   76.804   1.8779   76.917   1.9770 -0.1133575 2.726727 
1 1 1    9   37   13 o   51.548   1.2724   26.682   0.9266   27.141   1.8186   26.204   1.8893   52.006   1.7485   51.090   1.8490 0.9160728 2.544752 
1 1 1    9   37   14 o   23.124   2.2191   5.4235   0.6981   5.4989   1.2104   5.3207   1.6497   23.357   2.5910   22.891   3.6032 0.4656887 4.438103 
1 1 1    9   37   15 o   26.979   2.1574   7.3856   0.7821   7.4588   1.3271   7.2806   1.9046   27.203   2.4393   26.756   3.5592 0.4461308 4.314883 
1 1 1    9   37   16 o   30.357   1.8308   9.4626   0.7670   11.253   1.4807   7.5387   1.5913   33.426   2.2149   27.289   2.9157 6.137543 3.661546 
1 1 1    9   37   17 o   18.910   3.1210   3.8039   0.8140   3.4652   1.4899   4.2117   1.7940   18.013   4.2076   19.808   4.6107 -1.795420 6.242046 
1 1 1    9   37   18 o   86.428   1.5574   75.621   1.8920   80.201   3.6465   70.684   3.9322   89.210   2.0437   83.646   2.3505 5.563782 3.114737 
1 1 1    9   37   19 o   31.873   1.9181   10.347   0.8575   9.8396   1.8155   10.801   1.6251   31.092   2.9197   32.654   2.4884 -1.562288 3.836206 
1 1 1    9   37   20 o   62.035   1.6233   39.086   1.4060   40.418   2.6081   37.528   3.0505   63.259   2.0615   60.811   2.5082 2.448807 3.246633 
1 1 1    9   37   21 o   22.923   3.1721   5.6770   0.9800   5.3453   1.7756   6.0856   2.1873   22.285   4.1388   23.561   4.8082 -1.275793 6.344176 
1 1 1    9   37   22 o   23.225   3.1675   5.7791   1.0176   4.6909   1.9169   7.0103   2.1688   20.624   4.7433   25.825   4.1991 -5.200897 6.334929 
1 1 1    9   37   23 o   31.763   1.7554   10.289   0.7823   10.267   1.4592   10.316   1.6865   31.770   2.2965   31.756   2.6555 0.1420212E-01 3.510744 
1 1 1    9   37   24 o   26.192   2.8175   7.2532   1.0342   7.2745   1.9261   7.2284   2.2333   26.346   3.6555   26.039   4.2885 0.3071499 5.635030 
1 1 1    9   37   25 o   16.163   3.8747   2.0039   1.3288   4.7217   2.1565  -2.3593   3.4621   20.218   5.2773   12.108   5.6747 8.109310 7.749374 
1 1 1    9   37   26 o   18.692   3.7100   4.0503   1.0445   2.9460   2.0337   5.2163   2.1473   16.172   5.3763   21.212   5.1138 -5.039728 7.419920 
1 1 1    9   37   27 o   25.151   3.2856   7.1420   1.0663   7.4619   1.7879   6.6693   2.6419   26.612   3.3591   23.690   5.6477 2.922028 6.571192 
1 1 1    9   37   28 o   20.974   3.8951   5.4668   1.2043   6.5649   2.0644   3.9291   2.8907   24.015   4.4650   17.934   6.3836 6.081215 7.790157 
1 1 1    9   37   29 o   13.254   3.8808   0.9871   1.1718   1.9476   1.7080  -1.1121   3.7325   13.518   4.8974   12.990   6.0216 0.5274887 7.761658 
1 1 1    9   37   30 o   15.727   3.8249   2.9611   1.0504   3.5389   1.9784   2.3071   2.2395   16.946   5.2774   14.509   5.5379 2.437024 7.649746 
1 1 1    9   37   31 o   21.574   3.5750   5.8302   1.1804   2.9153   2.3654   8.7337   2.3562   15.481   5.7437   27.666   4.2583 -12.18500 7.150038 
1 1 1    9   37   32 o   30.639   2.3048   10.187   0.9964   9.4525   1.8924   11.004   2.1043   29.517   3.2056   31.762   3.3126 -2.245848 4.609663 
1 1 1    9   38    0 o   67.956   2.1608   46.483   2.0762   45.631   4.0888   47.361   4.2179   67.327   3.0366   68.585   3.0749 -1.258270 4.321547 
1 1 1    9   38    1 o   42.837   2.5458   18.725   1.5066   20.423   2.7771   16.712   3.2932   45.036   3.0832   40.638   4.0519 4.398087 5.091541 
1 1 1    9   38    2 o   54.696   2.2069   30.101   1.7046   31.110   3.5482   29.169   3.2809   55.568   3.1926   53.824   3.0478 1.744072 4.413824 
1 1 1    9   38    3 o   65.274   1.6069   43.526   1.0728   44.455   1.4868   41.119   3.8523   66.643   1.1155   63.905   3.0141 2.737778 3.213860 
1 1 1    9   38    4 o   12.164   3.3966   0.8601   0.4797   0.7342   0.5775   1.4776   2.8324   8.7289   2.8650   15.600   6.1596 -6.871092 6.793272 
1 1 1    9   38    5 o   16.199   3.2177   2.6116   0.6253   2.9737   0.8172   1.4316   2.6634   17.205   2.3748   15.192   5.9811 2.012269 6.435320 
1 1 1    9   38    6 o   73.236   1.6881   56.515   1.4305   61.618   2.1719   46.670   4.1902   78.433   1.3846   68.039   3.0793 10.39380 3.376230 
1 1 1    9   38    7 o   60.509   1.7139   36.807   1.1476   36.809   1.6435   36.803   3.8031   60.620   1.3556   60.398   3.1484 0.2225304 3.427835 
1 1 1    9   38    8 o   70.837   1.9919   51.072   1.4678   51.745   2.0459   49.364   5.1947   71.866   1.4235   69.808   3.7207 2.057426 3.983723 
1 1 1    9   38    9 o   53.354   1.9569   29.436   1.1255   30.536   1.6097   26.880   3.7417   55.201   1.4581   51.508   3.6321 3.692307 3.913861 
1 1 1    9   38   10 o   39.875   2.4660   16.165   0.9262   16.223   1.2349   15.990   3.7048   40.227   1.5350   39.523   4.6870 0.7044907 4.931925 
1 1 1    9   38   11 o   58.043   2.0913   35.430   1.3215   37.607   1.9169   30.597   4.2547   61.240   1.5651   54.847   3.8787 6.392288 4.182559 
1 1 1    9   38   12 o   50.412   1.3640   25.523   0.9652   25.538   1.8033   25.507   2.0767   50.442   1.7875   50.381   2.0609 0.6069565E-01 2.728095 
1 1 1    9   38   13 o   65.782   1.3563   43.450   1.2612   41.755   2.4668   45.223   2.5805   64.470   1.9131   67.093   1.9231 -2.622574 2.712609 
1 1 1    9   38   14 o   76.483   1.5242   58.862   1.6465   58.506   3.1918   59.240   3.4007   76.258   2.0928   76.707   2.2167 -0.4487915 3.048497 
1 1 1    9   38   15 o   20.595   2.7588   4.4440   0.7826   5.1548   1.5544   3.7233   1.5759   22.506   3.4534   18.684   4.3033 3.822226 5.517684 
1 1 1    9   38   16 o   23.508   2.5389   5.7677   0.8120   6.4205   1.5606   5.0596   1.6927   25.138   3.1040   21.878   4.0186 3.259815 5.077843 
1 1 1    9   38   17 o   51.650   1.5419   26.806   1.1144   25.642   2.0306   28.222   2.4699   50.446   2.0126   52.854   2.3365 -2.408146 3.083808 
1 1 1    9   38   18 o   25.811   2.4132   6.8471   0.8672   5.2163   1.6527   8.6477   1.8248   22.519   3.6697   29.104   3.1349 -6.585438 4.826401 
1 1 1    9   38   19 o   47.656   1.7991   23.096   1.1970   23.485   2.2057   22.634   2.6173   48.164   2.2898   47.148   2.7757 1.015968 3.598243 
1 1 1    9   38   20 o   12.996   3.5878   1.1797   0.9563   0.5806   1.7818   1.8739   2.0644   11.556   4.7666   14.436   5.3637 -2.880032 7.175667 
1 1 1    9   38   21 o   15.085   3.5974   2.0133   0.9694   0.4147   1.7295   4.0520   2.2057   11.130   4.6503   19.039   5.4900 -7.909123 7.194843 
1 1 1    9   38   22 o   36.598   2.1540   13.812   1.1124   14.408   2.1842   13.194   2.2671   37.447   2.9163   35.749   3.1709 1.698441 4.308090 
1 1 1    9   38   23 o   11.664   3.7822  -0.6247   1.1330  -0.3195   1.6067  -1.3548   3.8431   9.6029   4.2456   13.724   6.2607 -4.121463 7.564485 
1 1 1    9   38   24 o   27.580   2.8286   8.1325   1.0925   8.6569   2.0828   7.5540   2.2979   28.666   3.6329   26.494   4.3366 2.172419 5.657248 
1 1 1    9   38   25 o   19.163   3.3675   4.0183   0.9837   7.1639   2.2395   1.5544   1.7541   25.294   4.5966   13.033   4.9225 12.26048 6.735033 
1 1 1    9   38   26 o   15.555   4.0374   2.1771   1.2281   3.3515   1.8493  -0.1444   3.6557   17.064   5.0607   14.047   6.2923 3.016901 8.074865 
1 1 1    9   38   27 o   17.142   3.7524   3.4756   1.0022   3.5328   2.0183   3.4191   1.9907   17.267   5.3209   17.018   5.2925 0.2495747 7.504862 
1 1 1    9   38   28 o   39.885   2.4339   17.183   1.3511   18.917   2.5682   15.259   2.8508   42.325   3.0339   37.446   3.8066 4.878742 4.867722 
1 1 1    9   38   29 o   19.219   3.8849   4.6080   1.0655   4.5650   1.6865   4.6817   2.8938   19.740   4.3869   18.698   6.4128 1.042572 7.769720 
1 1 1    9   38   30 o   27.710   2.8511   8.8076   1.0392   10.208   1.9231   7.1608   2.2610   30.878   3.1140   24.541   4.7769 6.336542 5.702269 
1 1 1    9   38   31 o   28.863   2.9000   9.4500   1.1830   9.4986   2.4146   9.4034   2.3194   28.867   4.1823   28.858   4.0185 0.8842468E-02 5.800004 
1 1 1    9   39    0 o   30.879   3.7705   10.293   1.5452   16.798   3.3239   4.6418   2.8877   40.698   4.0836   21.059   6.3397 19.63935 7.541094 
1 1 1    9   39    1 o   17.172   4.1143   1.8438   1.4469   5.1732   2.7279  -1.9169   3.0812   22.042   6.0199   12.301   5.6100 9.740732 8.228695 
1 1 1    9   39    2 o   44.413   2.4623   19.851   1.5056   19.320   2.6358   20.558   3.5113   43.782   3.0101   45.044   3.8976 -1.262112 4.924622 
1 1 1    9   39    3 o   19.310   3.2994   3.9348   0.6159   4.1441   0.7895   3.1918   2.8017   20.323   1.9424   18.298   6.3065 2.025610 6.598833 
1 1 1    9   39    4 o   29.566   2.8169   8.8506   0.5946   8.7583   0.7342   9.2436   3.1273   29.574   1.2413   29.559   5.4954 0.1497078E-01 5.633861 
1 1 1    9   39    5 o   17.369   3.0742   3.4517   0.5441   4.0735   0.6820   0.9984   2.6911   20.156   1.6918   14.583   5.9110 5.572963 6.148307 
1 1 1    9   39    6 f   23.946   3.3429   5.8629   0.6865   5.7876   0.8786   6.1317   3.1396   24.018   1.8290   23.873   6.4308 0.1457367 6.685794 
1 1 1    9   39    7 o   54.061   1.6079   30.019   1.0593   31.506   1.6435   27.322   2.9798   56.069   1.4656   52.053   2.8623 4.016296 3.215747 
1 1 1    9   39    8 o   75.479   1.7513   58.968   1.5468   62.147   2.3347   52.728   4.5834   78.739   1.4826   72.218   3.1733 6.520309 3.502553 
1 1 1    9   39    9 o   30.425   3.1465   10.017   0.8746   10.448   1.1858   8.8043   3.3331   32.261   1.8378   28.589   6.0186 3.672071 6.292963 
1 1 1    9   39   10 o   16.899   3.4128   2.8103   0.8121   3.8154   1.0721  -0.3287   3.3485   19.449   2.7563   14.349   6.2443 5.099934 6.825552 
1 1 1    9   39   11 o   22.413   3.6497   5.1224   0.9366   4.9490   1.3210   5.5450   3.2195   22.128   2.9849   22.698   6.6612 -0.5708008 7.299408 
1 1 1    9   39   12 o   84.032   2.2205   72.021   2.0745   72.782   2.9921   70.300   6.7645   85.137   1.7572   82.927   4.0786 2.209251 4.441042 
1 1 1    9   39   13 o   37.552   1.4413   14.209   0.7529   14.414   1.3701   13.959   1.6712   37.877   1.8086   37.228   2.2445 0.6490440 2.882537 
1 1 1    9   39   14 o   13.898   3.6346   1.3985   0.9792   2.3132   1.5667  -0.1260   2.6112   14.985   4.7023   12.810   5.5435 2.174766 7.269229 
1 1 1    9   39   15 o   29.465   2.1028   9.2355   0.7964   10.856   1.3670   6.9734   1.9077   32.825   2.0823   26.105   3.6539 6.720129 4.205587 
1 1 1    9   39   16 o   30.554   2.1054   9.3559   0.8974   7.5233   1.6005   11.695   2.0429   27.204   2.9417   33.904   3.0127 -6.700386 4.210719 
1 1 1    9   39   17 o   25.331   2.6173   6.5685   0.9325   5.7999   1.7265   7.4711   2.0275   23.743   3.6358   26.919   3.7659 -3.176783 5.234621 
1 1 1    9   39   18 o   40.009   1.9514   16.525   1.0789   18.761   2.0337   13.999   2.2979   43.027   2.3632   36.991   3.1060 6.036316 3.902844 
1 1 1    9   39   19 o   17.768   3.2785   3.2698   0.8405   1.7879   1.4193   5.4221   2.0613   13.324   4.4913   22.211   4.7773 -8.887103 6.556991 
1 1 1    9   39   20 o   40.401   1.8701   16.652   1.0306   16.653   1.7879   16.650   2.4330   40.525   2.2059   40.278   3.0203 0.2471275 3.740124 
1 1 1    9   39   21 o   13.684   3.4709   1.5869   0.9167   0.3011   1.8678   2.8262   1.8002   11.266   4.7757   16.102   5.0381 -4.835975 6.941861 
1 1 1    9   39   22 o   16.218   3.7155   2.8275   0.9450   2.5006   1.6128   3.2901   2.2825   15.173   4.7728   17.263   5.6957 -2.089886 7.431073 
1 1 1    9   39   23 o   14.089   3.7049   1.3069   1.0784  -0.6728   1.9630   3.7202   2.3931   10.142   4.5740   18.036   5.8296 -7.894893 7.409812 
1 1 1    9   39   24 o   24.595   2.7608   6.5987   0.9055   7.1147   1.6404   5.9627   2.0214   26.111   3.1413   23.079   4.5410 3.031656 5.521659 
1 1 1    9   39   25 o   27.450   3.1839   8.2513   1.1984   6.7707   2.1627   10.092   2.6880   24.524   4.5795   30.376   4.4245 -5.852551 6.367735 
1 1 1    9   39   26 o   33.880   2.5306   12.035   1.1308   11.213   1.8340   13.357   2.9491   32.817   2.7943   34.943   4.2199 -2.126652 5.061152 
1 1 1    9   39   27 o   48.681   1.8659   24.593   1.2770   23.191   2.3685   26.235   2.7709   47.276   2.5050   50.085   2.7662 -2.808788 3.731869 
1 1 1    9   39   28 o   24.200   3.7117   7.0767   1.2189   6.4420   2.1934   7.8705   2.7433   23.255   4.8726   25.145   5.6004 -1.890720 7.423403 
1 1 1    9   39   29 f   20.874   3.6737   4.7355   0.9998   2.5528   1.4991   9.1054   3.0013   14.774   4.5925   26.975   5.7353 -12.20123 7.347437 
1 1 1    9   39   30 o   17.079   3.9720   3.7062   1.1604   4.9859   2.3101   2.4146   2.3316   19.597   5.6080   14.561   5.6266 5.036973 7.944079 
1 1 1    9   39   31 o   11.999   3.5809   0.9540   1.0454   1.8186   2.2487   0.2028   1.9538   13.363   5.4088   10.634   4.6943 2.728715 7.161767 
1 1 1    9   40    0 o   21.217   4.4395   4.5945   1.4322   3.0536   2.5436   6.5802   3.2778   17.731   6.0127   24.702   6.5333 -6.971140 8.878978 
1 1 1    9   40    1 o   12.727   3.9889  -0.8345   1.3977  -1.3732   2.5037  -0.1536   3.1642   11.275   5.1192   14.180   6.1187 -2.904344 7.977780 
1 1 1    9   40    2 o   77.978   2.1623   61.348   2.3838   63.234   4.8599   59.532   4.6787   79.151   3.0700   76.805   3.0458 2.346138 4.324553 
1 1 1    9   40    3 o   21.277   2.8979   4.7969   0.5409   4.8998   0.7035   4.4544   2.3409   22.107   1.5911   20.446   5.5731 1.661129 5.795817 
1 1 1    9   40    4 o   32.760   3.0200   12.811   0.7251   14.094   0.9370   8.4173   3.2072   37.512   1.2489   28.008   5.9095 9.503998 6.039981 
1 1 1    9   40    5 o   69.929   1.7053   48.070   1.3186   46.375   1.8678   52.141   4.4851   68.029   1.3728   71.828   3.1221 -3.798714 3.410597 
1 1 1    9   40    6 o   17.093   3.4770   2.8148   0.6472   3.0106   0.8141   2.0552   3.1580   17.297   2.3532   16.890   6.5438 0.4072304 6.954070 
1 1 1    9   40    7 o   17.273   3.8074   2.6274   0.7279   2.3409   0.9277   3.6710   3.3792   14.929   3.1997   19.617   6.9100 -4.688366 7.614866 
1 1 1    9   40    8 o   56.723   1.9665   31.663   1.1267   30.741   1.5299   34.237   4.2762   55.384   1.3811   58.062   3.6825 -2.677475 3.932955 
1 1 1    9   40    9 o   32.343   3.4079   11.794   0.9738   12.693   1.3179   9.2498   3.7294   35.554   1.8534   29.132   6.5590 6.422173 6.815845 
1 1 1    9   40   10 o   37.492   3.1032   16.645   1.0209   18.967   1.4193   10.697   3.6372   43.474   1.6323   31.509   5.9879 11.96454 6.206426 
1 1 1    9   40   11 o   10.637   3.4105  -0.4328   0.7888   0.3410   1.0138  -3.1457   3.5543   8.9322   3.6249   12.342   5.7780 -3.409575 6.820924 
1 1 1    9   40   12 o   29.968   3.3363   8.3549   0.9522   7.2284   1.2503   11.953   3.9936   26.777   2.3346   33.159   6.2508 -6.381544 6.672552 
1 1 1    9   40   13 o   14.906   3.6578   1.7769   0.8419   2.5252   1.0998  -0.6666   3.5912   15.425   3.6226   14.387   6.3557 1.038312 7.315632 
1 1 1    9   40   14 o   11.641   3.1644   0.9678   0.7259   0.7096   1.3240   1.2810   1.6067   10.691   4.2145   12.592   4.7213 -1.901384 6.328700 
1 1 1    9   40   15 o   13.609   3.7082   1.1018   1.0276   2.0890   1.5729  -0.7588   2.9645   14.366   4.7281   12.851   5.7139 1.514153 7.416428 
1 1 1    9   40   16 o   12.899   3.4735   1.2941   0.8770   1.5329   1.5852   0.9984   1.9630   13.040   4.7185   12.757   5.0987 0.2835732 6.947079 
1 1 1    9   40   17 o   31.025   2.0490   9.5065   0.8726   7.2499   1.4715   12.795   2.1443   26.677   2.7580   35.372   3.0310 -8.695171 4.097941 
1 1 1    9   40   18 o   25.642   2.3562   6.7005   0.8441   5.8644   1.5084   7.7629   1.9169   23.886   3.1574   27.398   3.4983 -3.511330 4.712471 
1 1 1    9   40   19 o   45.006   1.6612   20.941   1.0241   23.725   1.8893   17.646   2.2364   48.441   1.9501   41.571   2.6899 6.870037 3.322409 
1 1 1    9   40   20 o   19.072   2.9039   3.9301   0.8099   1.7633   1.5206   6.3990   1.7326   13.331   4.6412   24.813   3.4914 -11.48170 5.807756 
1 1 1    9   40   21 f   18.829   3.5711   4.0409   0.9813   4.7524   1.6589   3.0106   2.4023   20.877   4.1196   16.780   5.8343 4.096676 7.142169 
1 1 1    9   40   22 o   10.738   3.5344  -1.7250   1.2730  -0.9646   2.1258  -2.8600   3.1734   10.269   4.6771   11.207   5.3002 -0.9376688 7.068730 
1 1 1    9   40   23 o   12.537   3.9779  -0.0812   1.2617   0.0215   1.8770  -0.2918   3.8492   10.743   4.6751   14.331   6.4373 -3.588330 7.955783 
1 1 1    9   40   24 o   22.927   3.3592   6.4857   1.0572   8.9610   1.8217   3.0628   2.5190   29.260   3.1129   16.594   5.9538 12.66580 6.718495 
1 1 1    9   40   25 o   18.208   3.9235   3.6868   1.1983   1.4039   2.2057   6.4020   2.6235   13.370   5.3793   23.046   5.7130 -9.676483 7.847026 
1 1 1    9   40   26 o   24.183   3.2718   6.7412   1.0866   5.0719   2.1473   8.4511   2.1995   20.554   5.2136   27.813   3.9542 -7.258932 6.543511 
1 1 1    9   40   27 o   16.985   4.0228   3.5356   1.1433   3.8062   2.0767   3.2041   2.5436   17.605   5.3917   16.364   5.9717 1.240770 8.045584 
1 1 1    9   40   28 o   13.676   3.7311   1.8536   1.0407   2.3747   1.9261   1.2411   2.2641   14.470   5.2048   12.881   5.3473 1.588575 7.462150 
1 1 1    9   40   29 o   12.972   3.8514   1.2200   1.1081   0.2734   1.7818   2.7771   2.9307   10.461   4.5538   15.483   6.2126 -5.021358 7.702818 
1 1 1    9   40   30 o   15.224   4.0539   2.7231   1.1973   1.5575   2.1688   4.1595   2.6726   12.955   5.2870   17.493   6.1469 -4.538056 8.107868 
1 1 1    9   41    0 o   37.734   3.1877   14.682   1.6802   16.712   3.2840   12.555   3.4406   40.507   4.0536   34.960   4.9208 5.546799 6.375356 
1 1 1    9   41    1 o   39.289   2.8055   15.780   1.5204   16.285   2.7279   15.145   3.4345   40.093   3.4020   38.486   4.4620 1.607075 5.611031 
1 1 1    9   41    2 o   21.391   3.9467   3.9755   1.4634  -0.5868   2.5866   9.9195   3.3700   12.302   5.4196   30.479   5.7389 -18.17652 7.893499 
1 1 1    9   41    3 o   60.119   2.2604   36.794   1.9038   40.793   3.7018   32.560   3.9199   63.563   2.9119   56.676   3.4581 6.886646 4.520833 
1 1 1    9   41    4 o   22.142   3.4532   5.9237   0.6028   6.5464   0.7404   3.1949   3.2440   25.555   1.4485   18.728   6.7528 6.827341 6.906395 
1 1 1    9   41    5 o   33.500   2.8625   11.240   0.7298   11.114   0.9062   11.760   3.7478   33.303   1.3606   33.697   5.5610 -0.3945122 5.725042 
1 1 1    9   41    6 o   41.622   2.2324   16.789   0.8809   16.063   1.1612   19.071   3.6495   40.029   1.4505   43.214   4.2226 -3.185024 4.464779 
1 1 1    9   41    7 o   29.914   3.2019   8.5509   0.8246   7.8889   1.0568   10.903   3.7540   28.024   1.8855   31.804   6.1200 -3.780210 6.403895 
1 1 1    9   41    8 o   16.700   3.4820   2.6692   0.8077   3.5543   1.0506  -0.2734   3.4929   18.754   2.8011   14.647   6.3758 4.106668 6.964020 
1 1 1    9   41    9 o   16.307   4.0697   2.1111   0.8317   1.5268   1.0813   4.0581   3.6035   12.310   3.9127   20.303   7.1372 -7.993073 8.139359 
1 1 1    9   41   10 o   89.392   2.0628   80.413   2.0470   79.635   2.9307   82.216   6.7891   89.060   1.6453   89.725   3.7833 -0.6650543 4.125584 
1 1 1    9   41   11 o   41.754   2.9229   18.148   1.1154   18.386   1.4776   17.415   4.5496   42.777   1.7271   40.732   5.5849 2.045685 5.845852 
1 1 1    9   41   12 o   57.314   2.4151   33.684   1.3943   33.878   1.9139   33.162   5.1364   58.065   1.6480   56.563   4.5404 1.501904 4.830211 
1 1 1    9   41   13 o   17.847   3.7625   3.0817   0.9770   4.1318   1.2902  -0.1935   4.0243   20.131   3.2047   15.563   6.8086 4.567816 7.525048 
1 1 1    9   41   14 o   12.986   3.8839   0.5317   0.9887   1.1182   1.3240  -1.1981   3.9045   11.589   4.2976   14.383   6.4707 -2.793953 7.767871 
1 1 1    9   41   15 o   22.653   2.8690   5.3444   0.8701   4.9459   1.4961   5.8982   2.0797   21.946   3.4085   23.360   4.6158 -1.413855 5.737961 
1 1 1    9   41   16 o   61.253   1.3981   37.951   1.2033   38.744   2.2764   37.061   2.5528   61.976   1.8365   60.531   2.1087 1.444466 2.796294 
1 1 1    9   41   17 o   29.564   2.2791   8.9108   0.9440   7.8459   1.7080   10.227   2.1105   27.642   3.0895   31.486   3.3514 -3.843920 4.558195 
1 1 1    9   41   18 o   19.559   3.5090   4.2665   0.9686   4.5373   1.7603   3.9352   2.1535   20.353   4.4469   18.764   5.4292 1.589399 7.017927 
1 1 1    9   41   19 o   17.665   3.7387   3.4768   1.0047   3.4314   1.9200   3.5267   2.1074   17.554   5.1418   17.777   5.4288 -0.2231159 7.477329 
1 1 1    9   41   20 o   11.260   3.3727  -0.0586   0.9830  -1.4531   1.9507   1.3578   1.9814   9.3238   4.3340   13.197   5.1689 -3.873030 6.745410 
1 1 1    9   41   21 o   16.754   3.5700   2.9426   1.0051   1.0353   1.9016   5.0811   2.1320   12.415   4.9949   21.093   5.1021 -8.677572 7.140045 
1 1 1    9   41   22 o   32.381   2.2567   10.908   1.0288   9.4894   1.9354   12.518   2.1965   30.133   3.2114   34.628   3.1715 -4.495073 4.513469 
1 1 1    9   41   23 o   16.433   3.6907   3.0516   0.9922   2.1197   1.9968   3.9721   1.9722   14.411   5.2879   18.456   5.1500 -4.044597 7.381306 
1 1 1    9   41   24 o   17.457   4.1992   3.1587   1.3950   4.8476   2.1350  -0.0246   4.0243   20.299   5.2284   14.615   6.5726 5.683682 8.398479 
1 1 1    9   41   25 o   15.292   4.3121   1.8437   1.4694   3.1642   2.2395  -0.6758   4.2731   16.394   5.6395   14.189   6.5249 2.204550 8.624291 
1 1 1    9   41   26 o   15.061   3.8713   2.4127   1.1113   1.1459   2.1658   3.7478   2.2825   12.680   5.2447   17.441   5.6957 -4.761636 7.742596 
1 1 1    9   41   27 o   16.241   3.9650   3.1563   1.1091   3.5359   1.7633   2.5129   2.9891   17.092   4.9023   15.391   6.2332 1.701069 7.930053 
1 1 1    9   41   28 o   16.222   3.7936   3.2672   1.0111   2.8447   1.9231   3.7355   2.1320   15.297   5.2280   17.147   5.4984 -1.850179 7.587165 
1 1 1    9   41   29 o   13.439   4.1978   0.9015   1.4742   1.4961   2.2088  -0.2918   4.4329   12.956   5.3194   13.923   6.4955 -0.9670811 8.395665 
1 1 1    9   42    0 o   42.136   3.0763   18.227   1.8170   19.308   3.4591   17.031   3.8277   43.534   3.9728   40.738   4.6980 2.795910 6.152591 
1 1 1    9   42    1 o   22.448   4.8199   5.3851   1.6613   5.2777   3.1887   5.5019   3.4683   22.207   6.6573   22.689   6.9718 -0.4821644 9.639791 
1 1 1    9   42    2 o   67.235   2.6768   46.393   2.5064   56.331   5.0719   36.683   4.9551   74.527   3.4027   59.942   4.1333 14.58518 5.353696 
1 1 1    9   42    3 o   14.626   4.4000  -0.2889   1.6295  -2.2180   2.9706   2.0552   3.6096   11.692   5.4013   17.561   6.9473 -5.869287 8.799942 
1 1 1    9   42    4 o   15.749   4.2291   1.4211   1.1561   0.0000   1.7050   4.4145   3.5912   10.587   4.5279   20.911   7.1443 -10.32407 8.458282 
1 1 1    9   42    5 o   34.374   2.6451   11.205   0.7683   10.565   0.9708   13.634   3.6833   32.454   1.4956   36.294   5.0744 -3.839642 5.290164 
1 1 1    9   42    6 o   40.802   2.3364   15.962   0.8925   15.068   1.1674   18.865   3.7908   38.756   1.5060   42.849   4.4235 -4.092564 4.672888 
1 1 1    9   42    7 o   54.174   2.0552   27.072   1.1511   23.980   1.5452   36.102   4.5128   48.881   1.5806   59.467   3.7944 -10.58586 4.110411 
1 1 1    9   42    8 o   13.274   3.7872   1.0246   0.7549   0.8878   0.9738   1.4961   3.3577   10.213   3.6981   16.335   6.6103 -6.122199 7.574453 
1 1 1    9   42    9 o   15.662   3.9930   1.9786   0.8034   1.9323   1.0199   2.1504   3.7847   13.529   3.6747   17.795   7.0904 -4.266016 7.986048 
1 1 1    9   42   10 o   33.892   3.5079   12.235   1.0508   12.325   1.3947   11.959   4.2609   34.984   1.9933   32.800   6.7267 2.184513 7.015830 
1 1 1    9   42   11 o   10.477   3.4597  -0.6743   0.8205  -0.3441   1.0721  -1.7510   3.4959   7.7879   3.4524   13.166   5.9965 -5.377738 6.919341 
1 1 1    9   42   12 f   14.687   4.0714   1.4295   0.9674   1.8463   1.2595   0.0492   4.1718   13.384   4.2194   15.990   6.9642 -2.606118 8.142724 
1 1 1    9   42   13 o   40.188   3.0975   14.076   1.2121   11.274   1.5636   23.734   5.3914   33.371   2.3428   47.005   5.7349 -13.63402 6.194944 
1 1 1    9   42   14 o   40.431   3.0851   16.046   1.3508   14.567   1.8708   19.888   4.8599   37.890   2.4688   42.972   5.6548 -5.081596 6.170188 
1 1 1    9   42   15 o   14.360   4.0383   1.3203   0.9806   1.8063   1.2780  -0.2826   4.2148   13.217   4.2589   15.504   6.8625 -2.286785 8.076658 
1 1 1    9   42   16 o   47.450   1.7578   22.880   1.1773   22.112   2.2548   23.719   2.4637   46.640   2.4173   48.260   2.5526 -1.619621 3.515524 
1 1 1    9   42   17 o   12.553   3.8944  -0.0402   1.2421  -0.2673   2.0398   0.3133   3.1764   10.960   4.8208   14.146   6.1177 -3.185769 7.788878 
1 1 1    9   42   18 o   63.347   1.6169   40.697   1.4402   38.802   2.6788   42.900   3.1150   61.813   2.1669   64.882   2.4005 -3.069359 3.233843 
1 1 1    9   42   19 o   12.396   3.5275   0.5040   1.0449   2.0091   1.8678  -1.4070   2.3716   14.272   5.1261   10.521   4.8473 3.751170 7.055058 
1 1 1    9   42   20 o   21.447   3.7030   5.2814   1.1094   5.2900   2.0797   5.2715   2.3777   21.603   4.9217   21.290   5.5340 0.3128929 7.405954 
1 1 1    9   42   21 f   22.280   3.0657   5.4563   0.9431   7.1578   2.0152   3.9598   1.7725   25.908   3.8892   18.653   4.7400 7.254963 6.131370 
1 1 1    9   42   22 o   11.855   3.8116  -0.6471   1.3156  -0.4147   2.1289  -1.0230   3.4437   10.772   4.8141   12.938   5.9107 -2.165920 7.623114 
1 1 1    9   42   23 o   31.484   2.7117   10.513   1.1855   9.4894   2.0859   11.861   2.7464   29.916   3.4863   33.053   4.1545 -3.137302 5.423464 
1 1 1    9   42   24 o   23.220   3.6893   6.3914   1.1800   5.5142   2.2057   7.4004   2.5375   21.492   5.1838   24.948   5.2508 -3.455963 7.378548 
1 1 1    9   42   25 o   11.269   3.6217  -1.2238   1.2888   0.6912   1.9261  -5.0964   3.8953   11.574   4.8752   10.963   5.3571 0.6107655 7.243408 
1 1 1    9   42   26 o   11.511   3.6064   0.1417   1.1497  -0.2304   2.1043   0.5898   2.5344   10.621   4.7653   12.401   5.4144 -1.780266 7.212745 
1 1 1    9   42   27 o   13.615   4.1881   0.7895   1.5031   1.9077   2.2825  -1.3670   4.4022   13.808   5.5049   13.422   6.3133 0.3857889 8.376241 
1 1 1    9   42   28 o   10.836   3.5885  -1.6731   1.3796  -0.0215   2.1504  -4.6295   3.8492   10.856   4.8454   10.816   5.2945 0.3988934E-01 7.177060 
1 1 1    9   42   29 o   15.049   4.0827   2.8027   1.2414   3.3853   2.3347   2.1412   2.6511   16.000   5.7327   14.098   5.8147 1.901718 8.165487 
1 1 1    9   43    0 o   19.088   4.4459   3.4691   1.5089   5.4221   2.7740   1.1397   3.3085   22.331   6.0580   15.846   6.5089 6.485474 8.891816 
1 1 1    9   43    1 o   27.976   4.4231   8.6250   1.8669   13.778   3.7018   3.3823   3.7663   36.459   5.0767   19.493   7.2445 16.96568 8.846161 
1 1 1    9   43    2 o   25.022   4.6369   6.9191   1.6695   7.7906   3.0904   5.8952   3.6311   26.761   5.9312   23.284   7.1292 3.476706 9.273861 
1 1 1    9   43    3 o   24.256   4.7893   6.3192   1.7018   4.5650   3.0259   8.5739   3.8891   20.728   6.5408   27.784   6.9977 -7.056395 9.578660 
1 1 1    9   43    4 o   16.553   2.8127   3.3798   0.5314   4.6479   0.6390  -2.8815   3.1549   21.524   1.4843   11.582   5.4261 9.941983 5.625429 
1 1 1    9   43    5 o   54.462   2.1745   28.766   1.0850   27.559   1.4131   32.757   4.6725   52.424   1.3478   56.501   4.1349 -4.076950 4.349012 
1 1 1    9   43    6 o   50.162   2.2932   25.859   1.0742   26.137   1.4316   25.024   4.3039   51.044   1.4023   49.280   4.3668 1.764214 4.586413 
1 1 1    9   43    7 o   12.244   3.5796   0.6348   0.7524   1.0721   0.9646  -0.9155   3.4191   10.716   3.6998   13.771   6.1291 -3.054413 7.159205 
1 1 1    9   43    8 o   13.487   3.7984   1.0489   0.8391   1.5053   1.0813  -0.5315   3.7448   12.211   3.9159   14.762   6.5098 -2.550652 7.596833 
1 1 1    9   43    9 f   16.659   3.6426   2.4827   0.8876   3.5144   1.1366  -1.1950   4.0520   18.582   3.0585   14.736   6.6121 3.846102 7.285240 
1 1 1    9   43   10 o   21.841   3.9622   4.9499   0.9469   4.9091   1.2564   5.0749   3.8431   21.974   2.8590   21.708   7.3906 0.2659683 7.924330 
1 1 1    9   43   11 o   14.841   4.3235   0.6719   1.1993  -0.7188   1.7019   3.9905   4.0612   9.4870   4.2699   20.194   7.5192 -10.70748 8.647030 
1 1 1    9   43   12 f   19.912   4.2787   3.7960   0.9769   3.2410   1.2780   5.5972   4.1472   17.391   3.7798   22.432   7.6775 -5.040499 8.557495 
1 1 1    9   43   13 o   29.986   4.2332   10.337   1.0609   10.663   1.3578   9.1730   4.8507   32.470   2.0909   27.502   8.2041 4.967802 8.466378 
1 1 1    9   43   14 o   14.390   3.5684   0.9640   0.9944   2.9338   1.2780  -5.9443   4.4820   16.460   3.9306   12.320   5.9570 4.139381 7.136868 
1 1 1    9   43   15 o   11.539   3.9558  -2.9336   1.2480  -4.2209   1.7295   0.4024   4.4820   6.6335   3.3013   16.445   7.1899 -9.811125 7.911602 
1 1 1    9   43   16 o   30.557   4.2575   10.002   1.2883   9.3419   1.7357   11.904   4.9981   30.174   2.8761   30.941   8.0146 -0.7670784 8.515011 
1 1 1    9   43   17 o   21.108   3.2693   4.8707   0.9449   3.7601   1.7050   6.2515   2.1197   18.387   4.6347   23.828   4.6124 -5.441401 6.538674 
1 1 1    9   43   18 o   18.668   3.5851   3.9495   0.9608   4.2455   1.6435   3.5328   2.3132   19.607   4.3082   17.729   5.7316 1.877710 7.170228 
1 1 1    9   43   19 o   21.523   3.2705   5.1516   0.9541   4.6787   1.7111   5.7477   2.1565   20.534   4.3045   22.513   4.9250 -1.978882 6.540982 
1 1 1    9   43   20 o   39.005   2.1414   15.780   1.1769   14.721   2.2088   16.988   2.5190   37.657   2.9328   40.354   3.1212 -2.697701 4.282856 
1 1 1    9   43   21 o   26.712   3.0956   7.7288   1.1168   5.3883   1.9599   10.829   2.5958   21.774   4.6386   31.651   4.1007 -9.877600 6.191275 
1 1 1    9   43   22 o   14.843   3.8214   2.2898   1.0149   1.9999   1.7541   2.6880   2.4084   13.880   4.9694   15.805   5.8066 -1.925180 7.642795 
1 1 1    9   43   23 o   14.257   3.4155   1.9889   0.8875   0.4516   1.6282   3.8308   1.9507   10.598   4.4741   17.916   5.1619 -7.317693 6.831036 
1 1 1    9   43   24 o   29.610   3.1942   10.564   1.1573   13.468   2.0521   6.8075   2.6542   35.793   2.8666   23.427   5.7091 12.36665 6.388383 
1 1 1    9   43   25 o   9.7218   3.4171  -4.6422   1.4566  -6.2239   2.3654  -2.1074   3.7908   7.2518   3.6490   12.192   5.7786 -4.939949 6.834297 
1 1 1    9   43   26 o   13.683   3.9266   1.5245   1.1851   2.2456   1.8155   0.1690   3.4130   14.076   5.0541   13.291   6.0107 0.7848492 7.853220 
1 1 1    9   43   27 o   12.358   3.8480   0.4648   1.1847   1.2442   1.6527  -1.5084   4.1841   11.788   4.6890   12.928   6.1027 -1.140752 7.696080 
1 1 1    9   43   28 o   11.264   3.8630  -1.4391   1.4066  -1.8924   2.0091  -0.3809   4.6909   8.6415   4.1333   13.886   6.5274 -5.244665 7.726025 
1 1 1    9   44    0 o   39.100   3.5249   15.822   1.9194   15.130   3.4468   16.693   4.3315   38.277   4.5024   39.923   5.4249 -1.645412 7.049880 
1 1 1    9   44    1 o   22.576   4.5386   5.5737   1.5088   5.1763   2.7955   6.0395   3.2778   21.760   6.1507   23.391   6.6758 -1.630728 9.077249 
1 1 1    9   44    2 o   31.950   4.0365   10.901   1.7577   10.752   3.2072   11.081   3.8891   32.131   4.9908   31.769   6.3455 0.3618412 8.072974 
1 1 1    9   44    3 o   38.405   3.1346   15.387   1.6370   16.226   2.8846   14.285   3.7847   39.836   3.6206   36.973   5.1181 2.862896 6.269268 
1 1 1    9   44    4 o   18.423   4.3014   2.5311   0.7129   1.8739   0.8479   6.0027   4.4790   13.305   3.2171   23.540   7.9787 -10.23574 8.602846 
1 1 1    9   44    5 o   19.916   3.2600   5.2050   0.6766   6.5956   0.8325  -0.8294   3.6127   25.620   1.6247   14.213   6.3143 11.40710 6.520003 
1 1 1    9   44    6 o   16.223   3.8350   2.2964   0.7168   2.2886   0.8909   2.3286   3.6680   14.720   3.1210   17.726   7.0062 -3.006476 7.669931 
1 1 1    9   44    7 o   13.509   3.4379   1.1273   0.7832   2.1780   0.9984  -2.6972   3.6342   14.304   3.5112   12.713   5.9117 1.591368 6.875805 
1 1 1    9   44    8 o   15.235   3.5663   1.8817   0.8436   2.9430   1.0752  -1.9845   3.9168   16.680   3.3409   13.790   6.3017 2.889620 7.132555 
1 1 1    9   44    9 o   37.941   2.9917   13.928   1.0220   12.995   1.3179   17.151   4.5527   35.911   1.8349   39.971   5.6950 -4.059715 5.983320 
1 1 1    9   44   10 o   26.292   4.1664   7.1660   1.0477   6.7707   1.3640   8.4756   4.5189   25.808   2.6425   26.776   7.9027 -0.9682617 8.332789 
1 1 1    9   44   11 o   12.980   4.0212   0.5501   0.8592   0.4977   1.0783   0.7557   4.2301   9.4400   3.7765   16.520   7.1007 -7.079666 8.042446 
1 1 1    9   44   12 o   24.170   4.3968   5.5422   1.1462   3.9690   1.5237   10.319   4.6264   19.140   4.0992   29.200   7.7797 -10.05993 8.793584 
1 1 1    9   44   13 o   34.443   3.7408   12.127   1.1717   11.293   1.5421   14.767   4.8783   33.352   2.3119   35.534   7.1154 -2.181931 7.481604 
1 1 1    9   44   14 o   23.969   4.2650   6.8649   1.3044   8.0456   1.8155   3.8523   4.6326   27.920   3.2514   20.019   7.8860 7.900709 8.529930 
1 1 1    9   44   15 o   12.487   4.0722  -0.5509   1.2172  -0.4762   1.6681  -0.7526   4.5035   9.6004   4.2768   15.374   6.9312 -5.773292 8.144437 
1 1 1    9   44   16 o   25.355   4.3649   6.5406   1.1951   5.3729   1.6036   9.9563   4.6909   22.692   3.5334   28.019   7.9829 -5.327173 8.729894 
1 1 1    9   44   17 f   29.656   4.3166   11.009   1.3003   12.110   1.7879   8.0732   4.7677   34.361   2.6017   24.951   8.2319 9.409948 8.633204 
1 1 1    9   44   18 o   34.800   4.2816   16.356   1.4055   19.323   1.9845   9.1546   4.8169   43.484   2.2819   26.117   8.2537 17.36648 8.563293 
1 1 1    9   44   19 o   11.195   3.7112  -1.9203   1.4067  -0.8817   2.2487  -3.6557   3.7571   10.601   4.8234   11.788   5.6415 -1.186180 7.422385 
1 1 1    9   44   20 o   26.429   3.0586   7.7635   1.0904   8.5555   2.0459   6.8598   2.3347   28.381   3.6044   24.476   4.9424 3.904976 6.117128 
1 1 1    9   44   21 o   32.356   2.7697   12.047   1.0772   14.764   1.8555   8.2852   2.5682   37.852   2.4510   26.861   4.9676 10.99085 5.539320 
1 1 1    9   44   22 o   31.404   2.2973   10.410   1.0141   12.202   2.1934   8.8689   1.8862   33.912   3.2340   28.896   3.2638 5.015781 4.594627 
1 1 1    9   44   23 o   47.701   2.0934   24.275   1.3791   27.113   2.5835   21.025   2.9583   51.062   2.5298   44.340   3.3359 6.721523 4.186718 
1 1 1    9   44   24 o   16.218   4.0429   3.2207   1.1512   3.3915   1.9999   2.9891   2.7126   16.571   5.3265   15.865   6.0834 0.7056637 8.085777 
1 1 1    9   44   25 o   13.399   3.8533   1.3691   1.2023   2.5743   2.2825   0.0276   2.5405   15.002   5.6269   11.797   5.2659 3.205807 7.706599 
1 1 1    9   44   26 o   13.799   3.4774   1.2388   1.1216   3.8984   1.8801  -2.6941   2.7802   17.679   5.0591   9.9180   4.7722 7.761203 6.954732 
1 1 1    9   44   27 o   16.547   4.3138   3.5216   1.3311   2.1473   2.3747   5.2746   3.0290   14.010   5.6045   19.083   6.5593 -5.073517 8.627522 
1 1 1    9   45    0 o   17.275   4.6054   2.4079   1.5762   3.8246   3.2102   1.0414   3.0966   19.375   6.7436   15.176   6.2739 4.198888 9.210745 
1 1 1    9   45    1 o   19.129   4.8609   2.7072   1.8009  -0.4669   3.1795   6.8536   4.1533   13.641   6.0090   24.618   7.6424 -10.97793 9.721883 
1 1 1    9   45    2 o   15.276   4.5720   0.6765   1.6486   0.1905   2.8355   1.3517   3.9383   13.601   5.8286   16.951   7.0456 -3.349820 9.144006 
1 1 1    9   45    3 o   23.311   4.7901   6.0920   1.7277   7.5448   3.1918   4.3776   3.7663   26.000   6.2137   20.622   7.2919 5.377592 9.580282 
1 1 1    9   45    4 o   30.845   4.2971   11.019   1.7549   14.094   3.1119   7.0410   4.0243   36.866   4.2206   24.823   7.4864 12.04337 8.594161 
1 1 1    9   45    5 o   26.614   3.7198   6.7454   0.7137   6.2116   0.8632   9.2928   4.1195   24.842   1.7375   28.386   7.2338 -3.544163 7.439526 
1 1 1    9   45    6 o   13.653   3.8362   1.2201   0.7321   1.2595   0.9124   1.0598   3.7048   11.175   3.5983   16.130   6.7763 -4.955299 7.672430 
1 1 1    9   45    7 o   27.121   3.6534   6.6494   0.8179   5.6494   1.0168   10.761   4.1810   23.641   2.1506   30.600   6.9830 -6.959078 7.306700 
1 1 1    9   45    8 o   16.424   4.2625   2.1981   0.8647   1.9845   1.0783   3.0628   4.3653   13.640   3.8085   19.208   7.6269 -5.567298 8.524940 
1 1 1    9   45    9 o   12.887   3.7332   0.6260   0.8907   1.5053   1.1397  -2.5190   4.0765   12.213   4.0248   13.561   6.2887 -1.347573 7.466309 
1 1 1    9   45   10 o   28.654   3.8199   7.7817   0.9426   6.7215   1.1919   11.790   4.5066   25.734   2.3159   31.574   7.2804 -5.840681 7.639858 
1 1 1    9   45   11 o   11.557   3.4618   0.3902   0.8380   0.8356   1.1735  -0.7219   2.9307   10.484   4.0067   12.631   5.6466 -2.146859 6.923686 
1 1 1    9   45   12 o   21.242   4.2715   4.7107   1.0332   4.6787   1.3363   4.8200   4.5558   21.319   3.1341   21.165   7.9473 0.1542931 8.542998 
1 1 1    9   45   13 o   23.791   4.6718   5.6112   1.1999   4.3530   1.5729   9.6584   5.0596   20.020   4.0697   27.561   8.4108 -7.541008 9.343657 
1 1 1    9   45   14 o   15.141   3.8489   1.7639   0.9648   2.7402   1.2380  -1.6835   4.3715   15.842   3.9230   14.440   6.6231 1.401900 7.697718 
1 1 1    9   45   15 o   24.817   4.4475   6.7228   1.1940   6.2945   1.5852   8.0302   4.8384   24.631   3.2178   25.003   8.2926 -0.3713493 8.895038 
1 1 1    9   45   16 o   20.605   4.1208   4.7919   1.2195   6.2116   1.5729  -0.1075   5.4282   24.425   3.2198   16.786   7.5865 7.638483 8.241508 
1 1 1    9   45   17 o   21.551   4.5379   5.1342   1.2233   4.4052   1.6865   7.0595   4.4544   19.853   4.3658   23.249   7.9568 -3.396206 9.075778 
1 1 1    9   45   18 o   21.306   3.8301   5.3748   1.3703   8.2022   1.8555  -2.6112   5.2408   27.926   3.3221   14.686   6.9023 13.24025 7.660142 
1 1 1    9   45   19 o   13.089   4.3715  -0.7295   1.4244  -0.2580   1.8586  -2.2764   6.0979   10.285   4.5541   15.893   7.4633 -5.608497 8.743039 
1 1 1    9   45   20 o   11.104   3.6115  -1.8755   1.3461   0.3564   2.0613  -6.0764   3.8799   11.524   4.9552   10.684   5.2553 0.8403530 7.223045 
1 1 1    9   45   21 o   23.492   3.5873   6.5518   1.1518   7.2192   2.0367   5.6832   2.6511   25.708   3.9613   21.276   5.9820 4.431656 7.174689 
1 1 1    9   45   22 o   26.892   3.2586   8.5448   1.1203   9.9133   1.9569   6.7123   2.6204   30.515   3.2064   23.269   5.6739 7.246014 6.517196 
1 1 1    9   45   23 o   13.049   3.7858   1.2679   1.1454   0.2028   2.2180   2.4054   2.3685   11.369   5.0122   14.728   5.6752 -3.359206 7.571684 
1 1 1    9   45   24 o   9.8146   3.1669  -0.8413   0.9638   0.4608   2.1719  -1.8801   1.7326   11.615   5.0414   8.0141   3.8344 3.600930 6.333897 
1 1 1    9   45   25 o   20.793   4.1183   5.5636   1.2443   4.0827   2.1658   7.5633   2.9245   17.808   5.5168   23.778   6.1160 -5.969944 8.236532 
1 1 1    9   45   26 o   22.927   3.6996   6.6928   1.2168   8.3743   2.3839   4.9398   2.4852   26.766   4.4531   19.087   5.9091 7.679653 7.399127 
1 1 1    9   46    0 o   34.274   4.3677   13.030   2.0279   13.870   3.7355   12.033   4.4360   36.156   5.1659   32.391   7.0442 3.764954 8.735342 
1 1 1    9   46    1 o   33.162   4.4226   12.091   1.9680   10.224   3.4683   14.540   4.5496   30.356   5.9240   35.968   6.5684 -5.612238 8.845232 
1 1 1    9   46    2 o   20.978   5.1032   4.3386   1.8400   1.9599   3.1427   7.6984   4.4390   16.325   6.4748   25.631   7.8897 -9.305534 10.20636 
1 1 1    9   46    3 o   40.716   3.5501   17.560   2.0363   19.867   4.2025   15.391   3.9506   43.390   4.8427   38.042   5.1924 5.348019 7.100161 
1 1 1    9   46    4 o   27.154   4.8151   8.3415   1.8101   7.1086   3.1488   10.009   4.2578   25.027   6.2926   29.281   7.2901 -4.253984 9.630285 
1 1 1    9   46    5 o   16.465   3.0206   2.9231   0.6474   4.4206   0.7741  -4.7247   3.9537   20.935   1.8489   11.994   5.7514 8.941648 6.041286 
1 1 1    9   46    6 o   31.261   3.9410   9.9725   0.8880   9.4925   1.0875   12.110   4.8415   30.682   1.7722   31.841   7.6802 -1.158871 7.882024 
1 1 1    9   46    7 o   12.529   4.0036   0.2329   0.8554   0.1843   1.0629   0.4332   4.3807   8.6901   3.6392   16.367   7.1325 -7.677021 8.007212 
1 1 1    9   46    8 o   41.117   2.9009   17.792   1.1034   17.897   1.4684   17.474   4.4390   42.126   1.7429   40.109   5.5337 2.016766 5.801703 
1 1 1    9   46    9 o   17.615   4.2222   2.8155   0.8836   2.3869   1.1274   4.3684   4.0858   14.865   3.7820   20.366   7.5501 -5.500596 8.444380 
1 1 1    9   46   10 o   18.469   3.8169   3.5560   0.8755   4.0735   1.1182   1.6896   4.0335   19.947   2.8029   16.992   7.1007 2.955421 7.633869 
1 1 1    9   46   11 o   19.861   4.4430   4.0425   1.0960   3.8308   1.4377   4.7217   4.6111   18.787   3.9511   20.934   7.9592 -2.146955 8.885948 
1 1 1    9   46   12 o   14.280   4.2495   1.1073   1.0253   1.3640   1.2995   0.1475   4.8599   12.007   4.2794   16.554   7.3429 -4.546844 8.498902 
1 1 1    9   46   13 o   13.179   4.2091   0.2844   1.0577   0.4731   1.3394  -0.4239   5.0289   10.098   4.1435   16.260   7.3278 -6.161499 8.418147 
1 1 1    9   46   14 o   13.495   3.8249   0.5591   1.1013   2.1473   1.4653  -4.2455   4.4329   14.148   4.5606   12.842   6.1418 1.306008 7.649871 
1 1 1    9   46   15 o   18.720   4.4676   3.6954   1.2351   4.1103   1.6343   2.4115   5.0565   19.190   4.3568   18.250   7.8010 0.9403381 8.935141 
1 1 1    9   46   16 o   30.210   4.4595   11.525   1.2738   12.251   1.6896   9.2989   5.1763   34.547   2.4454   25.872   8.5773 8.674599 8.919098 
1 1 1    9   46   17 o   13.254   3.9935  -0.3144   1.3987   1.9968   1.9814  -5.8614   4.7555   14.156   5.2559   12.353   6.0140 1.803086 7.987002 
1 1 1    9   46   18 o   20.179   4.4578   4.6562   1.3791   5.7078   1.8217   1.3793   5.6771   22.688   4.1706   17.669   7.8799 5.019461 8.915558 
1 1 1    9   46   19 o   17.925   4.8572   3.4242   1.3695   2.7587   1.8524   5.3115   5.2531   15.537   5.1311   20.313   8.2488 -4.775766 9.714430 
1 1 1    9   46   20 o   12.176   4.1091  -0.3292   1.0820  -0.5837   1.3701   0.6267   5.1456   8.3051   3.7750   16.047   7.3000 -7.742343 8.218280 
1 1 1    9   46   21 o   13.873   3.4908   1.8887   0.9505   0.3287   2.1627   3.1119   1.6957   11.532   5.0184   16.214   4.8536 -4.681960 6.981549 
1 1 1    9   46   22 o   13.570   3.9599   0.7461   1.3894   2.7986   2.1995  -2.7740   3.7724   15.359   5.5582   11.781   5.6417 3.577909 7.919720 
1 1 1    9   46   23 o   14.274   3.9957   1.9927   1.2024   2.4975   1.9784   1.2104   3.0659   14.687   5.2757   13.861   6.0026 0.8263025 7.991456 
1 1 1    9   46   24 f   10.633   3.3118   0.1672   0.9609   0.2243   2.0490   0.1167   1.8094   10.960   4.8262   10.306   4.5365 0.6547184 6.623591 
1 1 1    9   46   25 o   13.959   3.8541   2.1103   1.1007   3.0198   2.3992   1.3394   2.0337   15.496   5.7775   12.421   5.1027 3.075208 7.708281 
1 1 1    9   47    0 o   16.567   4.5988   2.2168   1.5548   2.7249   3.4652   1.8033   2.8201   17.643   6.8508   15.492   6.1369 2.150944 9.197531 
1 1 1    9   47    1 o   25.784   5.0800   7.8644   1.9254   8.3804   3.5666   7.2591   4.1841   26.870   6.6615   24.699   7.6713 2.171036 10.15992 
1 1 1    9   47    2 o   28.125   4.8050   9.0306   1.9898   4.4575   3.5727   14.779   4.4913   20.225   7.1070   36.024   6.4686 -15.79900 9.610049 
1 1 1    9   47    3 o   22.774   5.3100   5.9505   2.0089   4.4390   3.8461   7.6032   4.2056   20.354   7.3514   25.194   7.6641 -4.840523 10.61992 
1 1 1    9   47    4 o   43.828   3.5264   20.768   2.0903   22.121   3.6803   18.988   4.8384   46.010   3.9994   41.645   5.8091 4.365734 7.052735 
1 1 1    9   47    5 o   11.642   3.8037   0.2550   0.5660   0.2796   0.6513   0.0922   4.3223   7.3194   2.9321   15.964   7.0196 -8.644886 7.607352 
1 1 1    9   47    6 o   19.495   3.9904   3.6710   0.7665   3.4898   0.9431   4.4575   4.0919   18.509   2.5477   20.482   7.5633 -1.973488 7.980846 
1 1 1    9   47    7 o   20.678   4.0562   4.4987   0.8604   4.5988   1.0721   4.0919   4.3561   21.243   2.5234   20.113   7.7100 1.130405 8.112445 
1 1 1    9   47    8 o   13.276   3.8748   0.9060   0.9078   1.3947   1.1704  -0.7834   4.0458   11.901   4.0786   14.652   6.5895 -2.750667 7.749635 
1 1 1    9   47    9 o   13.384   4.0597   0.7380   0.9700   1.0998   1.2349  -0.5868   4.5220   11.238   4.1540   15.530   6.9764 -4.291579 8.119429 
1 1 1    9   47   10 o   30.493   4.0210   9.6045   1.0832   8.8074   1.3978   12.349   4.8138   29.397   2.3774   31.589   7.6826 -2.192564 8.042006 
1 1 1    9   47   11 o   13.515   4.3672  -0.6232   1.3397  -1.7572   1.8555   2.3224   4.8200   8.7389   4.1071   18.291   7.7086 -9.551920 8.734493 
1 1 1    9   47   12 o   14.990   4.5967   0.5321   1.3498  -0.9646   1.8616   4.4790   4.9091   9.5479   4.3560   20.432   8.0959 -10.88413 9.193409 
1 1 1    9   47   13 o   13.814   4.2747   0.8232   1.1013   0.7711   1.4346   0.9953   4.7401   10.883   4.3551   16.745   7.3569 -5.861819 8.549340 
1 1 1    9   47   14 o   12.768   4.0230   0.0865   1.1641   0.8694   1.5483  -2.2856   4.6909   11.316   4.5260   14.219   6.6523 -2.902946 8.046000 
1 1 1    9   47   15 o   12.270   3.8086  -0.7058   1.2098   1.3210   1.5974  -7.0318   4.9859   12.270   4.6789   12.270   6.0107 0.1153946E-03 7.617157 
1 1 1    9   47   16 o   29.917   4.3726   10.323   1.2943   9.8703   1.7418   11.634   5.0381   30.836   2.8243   28.997   8.2766 1.838976 8.745170 
1 1 1    9   47   17 o   30.885   4.8095   12.158   1.5390   12.512   2.0859   11.161   5.8706   34.600   3.0143   27.170   9.1345 7.429331 9.618958 
1 1 1    9   47   18 o   14.601   4.4089   1.2479   1.3988   1.8770   1.9139  -0.4608   5.1978   13.689   5.1489   15.513   7.1582 -1.823133 8.817709 
1 1 1    9   47   19 f   14.280   3.8993   0.9578   1.3093   3.2072   1.8801  -4.2025   4.3131   16.442   5.1494   12.119   5.8568 4.323724 7.798600 
1 1 1    9   47   20 o   11.502   3.8950  -1.1495   1.2942  -0.7035   1.7572  -2.3962   4.9121   9.2842   4.2347   13.720   6.5384 -4.435827 7.789992 
1 1 1    9   47   21 o   14.373   4.6211   0.4776   1.3695  -1.4653   1.8340   6.2054   5.4067   8.6704   4.0773   20.075   8.2941 -11.40446 9.242128 
1 1 1    9   47   22 o   16.575   4.8176   2.9917   1.3710   2.3470   1.7971   5.0657   5.7815   14.254   5.0373   18.895   8.2136 -4.640985 9.635274 
1 1 1    9   47   23 o   14.234   3.9775   1.8362   1.2431   0.0553   2.2948   3.9414   2.7126   11.237   5.0106   17.232   6.1787 -5.995482 7.955065 
1 1 1    9   47   24 o   24.300   2.9266   6.8300   0.9815   7.4219   1.9753   6.2454   1.9507   25.672   3.8472   22.928   4.4114 2.743683 5.853284 
1 1 1    9   48    0 o   13.622   4.7720   1.8186   1.6097   1.8186   1.6097  ?   ?    13.622   4.7720  ?   ?       ?      ? 
1 1 1    9   48    1 o   14.668   4.5322  -0.1415   1.8174   1.1581   3.2655  -1.7725   4.0980   15.290   6.3892   14.046   6.4299 1.243953 9.064486 
1 1 1    9   48    2 o   26.078   4.9621   8.1835   1.9830   10.835   3.6465   5.0227   4.3469   30.835   6.1306   21.322   7.8041 9.512415 9.924130 
1 1 1    9   48    3 o   16.293   4.7917   1.5313   1.8102   1.0322   3.3454   2.1197   3.9444   15.242   6.4229   17.343   7.1125 -2.100199 9.583400 
1 1 1    9   48    4 o   22.773   4.6987   5.8494   1.8869   9.3235   3.2870   1.1674   4.4298   28.588   5.9461   16.959   7.2770 11.62892 9.397450 
1 1 1    9   48    5 o   12.729   3.4340   0.7363   0.7246   1.7940   0.8755  -4.3407   4.2025   12.923   3.3576   12.535   5.9915 0.3879557 6.868093 
1 1 1    9   48    6 o   27.549   3.8257   7.4579   0.7973   6.7983   0.9769   10.386   4.3377   25.923   1.8842   29.175   7.4157 -3.251417 7.651344 
1 1 1    9   48    7 o   24.869   4.0571   6.2029   0.8496   5.6371   1.0537   8.5586   4.3868   23.544   2.2377   26.195   7.7995 -2.650089 8.114155 
1 1 1    9   48    8 o   13.405   4.2620  -0.3803   1.3432  -1.4500   1.9446   2.0091   4.3438   9.3131   4.3283   17.497   7.3434 -8.184331 8.524058 
1 1 1    9   48    9 o   27.997   3.9519   6.8846   1.0139   4.9490   1.2810   14.233   4.8630   21.908   2.9237   34.087   7.3431 -12.17905 7.903735 
1 1 1    9   48   10 o   16.374   4.0561   2.3870   1.0546   3.2563   1.3578  -0.6359   4.7217   17.201   4.0160   15.547   7.0484 1.653662 8.112226 
1 1 1    9   48   11 o   14.867   4.3551   1.4024   1.1987   1.8524   1.5759  -0.0276   5.0074   13.480   4.7217   16.253   7.3192 -2.773509 8.710119 
1 1 1    9   48   12 o   23.928   4.4718   6.7325   1.2579   6.8567   1.6835   6.3652   4.9766   25.593   3.2889   22.262   8.3168 3.330677 8.943516 
1 1 1    9   48   13 o   15.387   4.4638   1.6708   1.0686   0.6789   1.3978   4.8906   4.5373   10.558   4.2680   20.216   7.8414 -9.658089 8.927686 
1 1 1    9   48   14 o   17.643   4.6490   3.2530   1.3332   3.1304   1.8493   3.5697   4.7770   16.515   5.0942   18.772   7.7784 -2.256889 9.298043 
1 1 1    9   48   15 o   24.111   4.6886   7.0065   1.2534   7.1731   1.5821   6.3713   6.0334   26.220   3.0170   22.003   8.8786 4.216753 9.377163 
1 1 1    9   48   16 o   13.239   4.2980   0.2005   1.2449   0.4516   1.6067  -0.6636   5.5296   10.594   4.4571   15.884   7.3501 -5.289988 8.595945 
1 1 1    9   48   17 o   16.151   4.2784   2.1635   1.3670   3.6587   1.8155  -2.3931   5.5327   17.585   4.9523   14.717   6.9781 2.868644 8.556771 
1 1 1    9   48   18 o   11.852   4.0286  -1.4879   1.4161  -0.6513   1.8954  -3.9598   5.6003   9.7566   4.4362   13.947   6.7259 -4.190070 8.057141 
1 1 1    9   48   19 o   19.003   4.6314   4.3466   1.2396   4.1718   1.5852   4.9736   5.6863   18.948   4.2832   19.059   8.2130 -0.1111794 9.262787 
1 1 1    9   48   20 o   11.935   4.0073  -0.9500   1.3389  -0.0184   1.7541  -3.9537   5.6555   10.103   4.4553   13.766   6.6622 -3.663059 8.014697 
1 1 1    9   48   21 o   17.863   5.7607   4.1318   2.3378   4.1318   2.3378  ?   ?    17.863   5.7607  ?   ?       ?      ? 
1 1 1    9   48   22 o   14.627   5.6758   2.4422   2.3777   2.4422   2.3777  ?   ?    14.627   5.6758  ?   ?       ?      ? 
1 1 1    9   48   23 o   11.309   4.1333  -2.3193   1.2470  -3.3116   1.5483   1.7879   6.4082   6.3567   3.1580   16.261   7.6395 -9.904289 8.266551 
1 1 1    9   49    0 o   8.6338   4.0862  -2.0152   1.8893  -2.0152   1.8893  ?   ?    8.6338   4.0862  ?   ?       ?      ? 
1 1 1    9   49    1 o   39.751   4.3096   18.063   2.2753   19.427   4.1103   16.371   5.0964   42.442   4.8422   37.059   7.1306 5.383419 8.619291 
1 1 1    9   49    2 o   22.275   5.2489   5.8185   1.8822   4.8169   3.2164   7.2315   4.5373   20.410   6.7612   24.140   8.0305 -3.729740 10.49776 
1 1 1    9   49    3 o   38.819   4.0199   16.768   2.1704   17.172   3.9905   16.285   4.7585   39.761   5.0181   37.877   6.2816 1.884281 8.039883 
1 1 1    9   49    4 o   20.656   5.1704   4.9079   1.8942   5.2900   3.6311   4.4913   3.9598   21.192   7.1839   20.120   7.4380 1.072588 10.34084 
1 1 1    9   49    5 o   14.468   4.5458  -0.4849   1.8954   1.0199   3.3147  -2.4945   4.4267   15.011   6.3626   13.924   6.4941 1.086757 9.091604 
1 1 1    9   49    6 o   27.686   4.2678   9.0568   0.8093   9.2252   0.9677   8.1961   4.9459   30.231   1.6005   25.141   8.3843 5.090042 8.535655 
1 1 1    9   49    7 o   25.213   4.1733   8.2797   0.9196   9.1546   1.1274   4.4083   4.9889   30.054   1.8757   20.371   8.1332 9.682817 8.346654 
1 1 1    9   49    8 o   13.916   4.1979   1.1126   0.8862   1.0476   1.0906   1.3947   4.7278   10.736   3.9109   17.095   7.4293 -6.358939 8.395806 
1 1 1    9   49    9 o   21.678   4.2264   5.2997   1.0516   5.3975   1.3640   4.9705   4.5926   22.805   2.9905   20.552   7.9061 2.252890 8.452807 
1 1 1    9   49   10 o   17.366   4.8805   2.0409   1.3515  -0.0215   1.8186   8.0087   5.2623   10.533   4.5927   24.198   8.6129 -13.66548 9.760950 
1 1 1    9   49   11 o   19.256   4.7074   3.7757   1.0956   3.3147   1.3701   5.6156   5.4682   17.252   4.0381   21.261   8.5048 -4.008429 9.414749 
1 1 1    9   49   12 o   15.598   4.2093   2.0906   1.1177   2.6604   1.4623   0.2427   4.7432   15.367   4.4827   15.828   7.1259 -0.4608335 8.418603 
1 1 1    9   49   13 o   25.348   4.5172   6.7454   1.2202   5.3545   1.6159   11.035   4.9828   22.462   3.5969   28.234   8.2874 -5.772303 9.034352 
1 1 1    9   49   14 o   13.761   4.4294   0.2614   1.4373   0.0768   1.9876   0.7434   5.1917   10.992   4.7970   16.529   7.4476 -5.537420 8.858804 
1 1 1    9   49   15 o   19.016   4.3739   4.0583   1.3371   5.1425   1.7265   0.3348   5.9290   21.348   4.1930   16.683   7.6774 4.665752 8.747808 
1 1 1    9   49   16 o   28.794   4.7726   9.9025   1.4031   8.8750   1.8586   13.068   5.7262   28.906   3.2149   28.683   8.9876 0.2227592 9.545244 
1 1 1    9   49   17 o   11.820   3.9712  -1.5669   1.2040  -3.2072   1.6712   2.6604   4.3069   6.8901   3.3933   16.750   7.1811 -9.860080 7.942459 
1 1 1    9   49   18 o   11.261   3.7264  -0.7152   1.2253  -0.7834   1.8063  -0.5714   3.8093   9.2741   4.2552   13.247   6.1186 -3.972911 7.452785 
1 1 1    9   49   19 o   14.352   4.4895   0.5556   1.3411  -1.5022   1.8586   5.8890   4.8169   8.7225   4.1026   19.982   7.9869 -11.25952 8.978951 
1 1 1    9   49   20 o   10.918   3.8015  -2.4752   1.4363  -1.2841   1.9077  -6.1041   5.8122   8.9792   4.2090   12.856   6.3316 -3.876842 7.602944 
1 1 1    9   49   21 o   23.098   4.9030   6.5096   2.1965   6.5096   2.1965  ?   ?    23.098   4.9030  ?   ?       ?      ? 
1 1 1    9   49   22 o   14.192   5.4266   2.3747   2.1535   2.3747   2.1535  ?   ?    14.192   5.4266  ?   ?       ?      ? 
1 1 1    9   50    0 o   16.577   4.5711   3.0628   1.5636   3.0628   1.5636  ?   ?    16.577   4.5711  ?   ?       ?      ? 
1 1 1    9   50    1 o   11.946   4.6665   1.0906   1.6128   1.0906   1.6128  ?   ?    11.946   4.6665  ?   ?       ?      ? 
1 1 1    9   50    2 o   22.213   5.2847   5.9932   1.9072   5.4251   3.2225   6.8168   4.6725   21.245   6.7547   23.180   8.1293 -1.935526 10.56938 
1 1 1    9   50    3 o   14.548   4.5956  -0.2156   1.9200  -0.0922   3.5328  -0.3625   4.2056   14.127   6.2643   14.968   6.7258 -0.8407192 9.191195 
1 1 1    9   50    4 f   42.632   3.6228   19.843   2.1571   16.712   3.8461   23.842   4.9121   39.005   4.9303   46.259   5.3094 -7.253765 7.245529 
1 1 1    9   50    5 o   18.980   4.9437   3.4558   1.9592   5.8859   3.2072  -0.3594   5.0350   21.926   6.6975   16.035   7.2736 5.890774 9.887420 
1 1 1    9   50    6 o   19.928   4.5771   2.8924   0.7194   1.7050   0.8356   10.248   5.1763   12.540   3.2903   27.315   8.5424 -14.77436 9.154171 
1 1 1    9   50    7 o   29.620   4.2140   9.7492   0.9860   9.3819   1.2319   11.222   4.9398   30.358   2.0289   28.882   8.1801 1.476286 8.427956 
1 1 1    9   50    8 o   20.990   4.2948   4.6907   1.0036   4.3131   1.2872   6.0273   4.5558   20.309   3.1689   21.671   7.9838 -1.362164 8.589682 
1 1 1    9   50    9 o   11.560   3.8827  -0.6461   1.0177   0.0430   1.2657  -3.4744   5.1947   8.9854   3.8735   14.135   6.7304 -5.149726 7.765421 
1 1 1    9   50   10 o   15.389   4.5984   1.3292   1.1176   0.0338   1.4408   5.8091   4.9828   9.5153   4.1177   21.263   8.2236 -11.74766 9.196858 
1 1 1    9   50   11 o   20.413   4.8125   4.4779   1.2121   3.7755   1.5636   6.8997   5.3914   18.298   4.3339   22.527   8.5941 -4.228060 9.625061 
1 1 1    9   50   12 o   17.660   4.4121   3.1786   1.1820   3.6803   1.5022   1.3271   5.5450   18.045   4.2313   17.275   7.7436 0.7699814 8.824281 
1 1 1    9   50   13 o   12.978   4.3396  -0.5468   1.3780  -1.1919   1.8555   1.3148   5.3545   9.1158   4.2333   16.840   7.5769 -7.724219 8.679247 
1 1 1    9   50   14 o   14.789   4.7169  -0.0409   1.4485  -2.3808   1.9599   6.5864   5.5511   8.3471   4.0140   21.231   8.5372 -12.88342 9.433799 
1 1 1    9   50   15 o   17.605   5.0572   2.1593   1.3868  -0.5407   1.8125   10.955   5.9044   9.6537   4.3723   25.557   9.1206 -15.90334 10.11443 
1 1 1    9   50   16 o   13.152   4.2038   0.4358   1.3215   0.9400   1.7572  -1.0936   5.3299   11.551   4.7439   14.753   6.9415 -3.201777 8.407640 
1 1 1    9   50   17 o   18.183   5.6099   4.1718   2.2426   4.1718   2.2426  ?   ?    18.183   5.6099  ?   ?       ?      ? 
1 1 1    9   50   18 f   14.731   5.4992   2.4760   2.1750   2.4760   2.1750  ?   ?    14.731   5.4992  ?   ?       ?      ? 
1 1 1    9   50   19 o   25.281   4.6782   7.6216   2.2764   7.6216   2.2764  ?   ?    25.281   4.6782  ?   ?       ?      ? 
1 1 1    9   50   20 o   20.943   4.3677   5.1917   1.7695   5.1917   1.7695  ?   ?    20.943   4.3677  ?   ?       ?      ? 
1 1 1    9   50   21 o   12.817   5.3295   1.4961   2.2548   1.4961   2.2548  ?   ?    12.817   5.3295  ?   ?       ?      ? 
1 1 1    9   51    0 o   22.148   5.0483   5.6218   2.1873   5.6218   2.1873  ?   ?    22.148   5.0483  ?   ?       ?      ? 
1 1 1    9   51    1 o   10.817   4.7509  -0.1167   1.9753  -0.1167   1.9753  ?   ?    10.817   4.7509  ?   ?       ?      ? 
1 1 1    9   51    2 o   15.080   4.7323  -1.0121   2.0544  -4.6203   3.6188   3.7263   4.7524   11.006   5.3270   19.154   7.8231 -8.148197 9.464607 
1 1 1    9   51    3 o   25.791   5.4922   8.6839   2.1385   7.3390   3.8246   10.389   4.8507   23.890   7.3172   27.692   8.1924 -3.801653 10.98433 
1 1 1    9   51    4 o   23.771   5.5664   7.5090   2.2251   8.3650   3.8554   6.3406   5.2623   25.498   7.2282   22.043   8.4671 3.454464 11.13282 
1 1 1    9   51    5 o   22.205   5.3411   6.2685   2.1619   8.1101   3.6188   3.5359   5.3699   25.239   6.9516   19.171   8.1107 6.067776 10.68215 
1 1 1    9   51    6 o   24.579   5.0958   7.9243   2.0329   10.586   3.8093   4.8783   4.3592   29.147   6.6750   20.011   7.7016 9.136139 10.19166 
1 1 1    9   51    7 o   15.086   4.4259   1.3399   0.8569   0.3287   1.0476   5.8859   4.7094   8.8277   3.6492   21.344   8.0645 -12.51630 8.851707 
1 1 1    9   51    8 o   13.523   4.0730   0.8568   0.9985   1.4592   1.2442  -1.5913   5.0565   12.021   4.1968   15.026   6.9818 -3.004710 8.146086 
1 1 1    9   51    9 o   29.003   4.7426   9.5344   1.1001   8.9088   1.3486   12.303   5.9689   29.468   2.2882   28.537   9.2051 0.9309635 9.485217 
1 1 1    9   51   10 o   14.819   4.0559   1.5474   1.1259   2.6419   1.4469  -2.2917   5.0749   15.242   4.4633   14.396   6.7734 0.8461285 8.111728 
1 1 1    9   51   11 o   16.453   4.7059   2.5592   1.2372   2.1135   1.6005   4.0765   5.4497   13.880   4.7683   19.025   8.1145 -5.144897 9.411755 
1 1 1    9   51   12 o   14.134   4.4049   1.0936   1.2157   1.2134   1.5544   0.6636   5.5787   11.808   4.5877   16.459   7.5211 -4.651111 8.809892 
1 1 1    9   51   13 f   13.506   4.1017   0.5020   1.2898   1.8493   1.7050  -3.6833   5.2961   13.314   4.8861   13.697   6.5895 -0.3822346 8.203379 
1 1 1    9   51   14 o   14.968   3.9976   0.9144   1.4630   3.9352   2.0552  -6.5495   5.0780   17.860   5.3426   12.076   5.9481 5.783834 7.995195 
1 1 1    9   51   15 o   14.844   4.5175   1.7898   1.2091   1.7111   1.5176   2.0982   5.9474   12.684   4.6142   17.004   7.7680 -4.319389 9.035093 
1 1 1    9   51   16 o   24.456   4.8749   5.9399   1.3078   2.3531   1.6896   18.226   5.7876   14.306   4.9004   34.606   8.4287 -20.29997 9.749705 
1 1 1    9   51   17 o   9.6169   4.2510  -0.0430   1.6097  -0.0430   1.6097  ?   ?    9.6169   4.2510  ?   ?       ?      ? 
1 1 1    9   51   18 o   12.601   5.0353   1.4930   1.9139   1.4930   1.9139  ?   ?    12.601   5.0353  ?   ?       ?      ? 
1 1 1    9   51   19 o   12.918   5.2495   1.5821   2.1289   1.5821   2.1289  ?   ?    12.918   5.2495  ?   ?       ?      ? 
1 1 1    9   52    0 o   9.7450   4.2824  -0.1382   1.6067  -0.1382   1.6067  ?   ?    9.7450   4.2824  ?   ?       ?      ? 
1 1 1    9   52    1 o   21.207   4.6398   5.1149   1.9139   5.1149   1.9139  ?   ?    21.207   4.6398  ?   ?       ?      ? 
1 1 1    9   52    2 o   7.5384   3.5413  -1.2933   1.3763  -1.2933   1.3763  ?   ?    7.5384   3.5413  ?   ?       ?      ? 
1 1 1    9   52    3 o   17.390   5.2758   2.1571   2.2461   0.9400   3.8676   3.8431   5.3576   15.348   6.6949   19.433   8.1556 -4.085185 10.55153 
1 1 1    9   52    4 o   20.361   5.5240   4.8618   2.2270   2.7617   3.9721   7.5418   5.0688   17.346   7.1295   23.376   8.4398 -6.030293 11.04806 
1 1 1    9   52    5 o   23.253   5.6555   7.2464   2.1909   6.4758   3.7171   8.3528   5.3361   22.327   7.2685   24.179   8.6664 -1.852659 11.31092 
1 1 1    9   52    6 o   20.118   5.2270   5.0894   1.9338   5.0842   3.3669   5.0964   4.5435   20.079   6.9141   20.157   7.8409 -0.7803345E-01 10.45397 
1 1 1    9   52    7 o   12.979   3.3082   0.5369   0.8345   2.3624   1.0138  -7.9595   4.7186   14.618   3.5072   11.340   5.6103 3.277322 6.616307 
1 1 1    9   52    8 o   16.930   3.8936   3.0371   0.9234   3.5604   1.1612   1.0045   4.5097   18.064   3.3399   15.796   7.0345 2.267616 7.787148 
1 1 1    9   52    9 o   12.789   4.2026   0.2592   1.0694   0.1997   1.3363   0.4977   5.3545   9.3922   4.0124   16.187   7.3856 -6.794476 8.405116 
1 1 1    9   52   10 o   16.190   4.0203   2.4640   1.1308   3.5819   1.4500  -1.4961   5.1364   17.712   4.1597   14.668   6.8809 3.043937 8.040533 
1 1 1    9   52   11 o   13.249   4.4070  -0.5549   1.4925  -1.7449   2.0767   2.4852   5.3053   9.1505   4.3135   17.347   7.6863 -8.196724 8.813937 
1 1 1    9   52   12 o   15.145   4.7695   1.5643   1.1761   0.3625   1.4684   6.3990   5.9075   9.9493   4.2268   20.341   8.5515 -10.39161 9.539070 
1 1 1    9   52   13 o   20.091   5.2594   4.4378   1.3492   2.0214   1.7326   12.942   6.0979   13.552   4.9302   26.629   9.2918 -13.07656 10.51880 
1 1 1    9   52   14 f   10.493   4.4938   0.3717   1.6835   0.3717   1.6835  ?   ?    10.493   4.4938  ?   ?       ?      ? 
1 1 1    9   52   15 o   10.755   4.8750  -0.3656   2.2579  -0.3656   2.2579  ?   ?    10.755   4.8750  ?   ?       ?      ? 
1 1 1    9   52   16 o   14.091   4.4952   1.2693   1.3813   1.0813   1.8063   1.8801   5.8706   11.748   4.8148   16.434   7.5926 -4.686152 8.990493 
1 1 1    9   52   17 o   8.8862   4.0680  -0.6574   1.6404  -0.6574   1.6404  ?   ?    8.8862   4.0680  ?   ?       ?      ? 
1 1 1    9   52   18 o   16.862   5.5521   3.7601   2.1688   3.7601   2.1688  ?   ?    16.862   5.5521  ?   ?       ?      ? 
1 1 1    9   53    0 o   14.246   5.6051   1.8678   2.3378   1.8678   2.3378  ?   ?    14.246   5.6051  ?   ?       ?      ? 
1 1 1    9   53    1 o   11.761   5.1122   0.2642   2.2395   0.2642   2.2395  ?   ?    11.761   5.1122  ?   ?       ?      ? 
1 1 1    9   53    2 o   10.361   4.7102  -0.7250   2.1350  -0.7250   2.1350  ?   ?    10.361   4.7102  ?   ?       ?      ? 
1 1 1    9   53    3 o   14.535   4.7382  -1.1103   2.3011   0.6636   4.0458  -3.4499   5.3361   15.013   6.6750   14.057   6.7265 0.9559145 9.476333 
1 1 1    9   53    4 o   17.428   4.8763   3.0640   1.8908   5.3023   3.7048   0.7311   3.8615   20.053   7.2179   14.803   6.5585 5.249996 9.752507 
1 1 1    9   53    5 o   16.944   4.4878   2.4745   1.6657   6.2269   3.4099  -1.1090   3.2563   21.590   6.9568   12.298   5.6714 9.292133 8.975659 
1 1 1    9   53    6 o   15.899   4.7949   0.5031   2.1913   4.4267   3.8001  -4.8415   5.1763   18.706   7.1926   13.091   6.3429 5.615741 9.589891 
1 1 1    9   53    7 o   16.831   4.6373   2.7934   1.0869   2.3685   1.3517   4.5373   5.5480   14.412   4.3372   19.249   8.1980 -4.837805 9.274630 
1 1 1    9   53    8 o   12.286   4.5062   1.5206   1.4500   1.5206   1.4500  ?   ?    12.286   4.5062  ?   ?       ?      ? 
1 1 1    9   53    9 o   11.173   4.2178   1.1643   1.2872   1.1643   1.2872  ?   ?    11.173   4.2178  ?   ?       ?      ? 
1 1 1    9   53   10 o   22.695   4.0507   7.1396   1.3810   9.0532   1.8555   1.5698   5.4006   29.050   3.1936   16.340   7.4453 12.71000 8.101355 
1 1 1    9   53   11 o   10.783   3.4809  -0.4142   1.0770   0.0369   1.6497  -1.2626   3.1027   9.8981   4.3445   11.668   5.4399 -1.769938 6.961890 
1 1 1    9   53   12 o   15.254   3.5210   2.3889   1.0241   3.8584   1.5206  -0.6420   3.1365   18.242   4.2441   12.267   5.6195 5.975213 7.042048 
1 1 1    9   53   13 o   11.355   4.8143   0.7004   1.8985   0.7004   1.8985  ?   ?    11.355   4.8143  ?   ?       ?      ? 
1 1 1    9   53   14 o   11.089   5.1175  -0.8018   2.6573  -0.8018   2.6573  ?   ?    11.089   5.1175  ?   ?       ?      ? 
1 1 1    9   53   15 o   11.496   4.9569   0.6175   2.0736   0.6175   2.0736  ?   ?    11.496   4.9569  ?   ?       ?      ? 
1 1 1    9   53   16 o   15.566   5.2530   3.0597   1.9415   3.0597   1.9415  ?   ?    15.566   5.2530  ?   ?       ?      ? 
1 1 1    9   54    0 o   13.845   5.2568   1.9415   2.0091   1.9415   2.0091  ?   ?    13.845   5.2568  ?   ?       ?      ? 
1 1 1    9   54    1 o   9.0103   4.1404  -0.8847   1.7172  -0.8847   1.7172  ?   ?    9.0103   4.1404  ?   ?       ?      ? 
1 1 1    9   54    2 o   13.414   5.2053   1.7203   1.9999   1.7203   1.9999  ?   ?    13.414   5.2053  ?   ?       ?      ? 
1 1 1    9   54    3 o   21.327   5.4465   5.5665   2.3316   5.5665   2.3316  ?   ?    21.327   5.4465  ?   ?       ?      ? 
1 1 1    9   54    4 o   20.504   5.5842   5.9754   2.2635   5.0104   4.0919   7.1700   5.0657   19.309   7.4555   21.700   8.3155 -2.390936 11.16831 
1 1 1    9   54    5 o   13.999   4.3210   0.9428   1.5988   1.8924   3.5451   0.1628   2.9123   15.308   6.5373   12.691   5.6523 2.616517 8.642033 
1 1 1    9   54    6 o   19.639   4.9013   5.1700   1.7010   7.4066   3.8400   3.3915   3.0536   22.564   7.3877   16.715   6.4432 5.848717 9.802686 
1 1 1    9   54    7 o   12.414   4.1973  -2.7615   2.0738  -1.6036   3.5973  -4.3377   4.8968   12.214   5.7351   12.614   6.1300 -0.4003582 8.394512 
1 1 1    9   54    8 o   13.677   4.4046   2.1473   1.3670   2.1473   1.3670  ?   ?    13.677   4.4046  ?   ?       ?      ? 
1 1 1    9   54    9 o   15.038   4.6879   2.6573   1.5606   2.6573   1.5606  ?   ?    15.038   4.6879  ?   ?       ?      ? 
1 1 1    9   54   10 o   13.075   4.9333   1.7756   1.7603   1.7756   1.7603  ?   ?    13.075   4.9333  ?   ?       ?      ? 
1 1 1    9   54   11 o   13.152   4.6686   1.9415   1.5452   1.9415   1.5452  ?   ?    13.152   4.6686  ?   ?       ?      ? 
1 1 1    9   54   12 o   11.813   3.4333   1.0811   0.9230   0.9677   1.8678   1.1919   1.8248   11.667   4.8509   11.959   4.8599 -0.2916861 6.866561 
1 1 1    9   54   13 o   8.9964   4.3547  -2.8815   2.4207  -2.8815   2.4207  ?   ?    8.9964   4.3547  ?   ?       ?      ? 
1 1 1    9   54   14 o   11.044   5.0431  -0.4301   2.5037  -0.4301   2.5037  ?   ?    11.044   5.0431  ?   ?       ?      ? 
1 1 1    9   55    0 o   24.546   3.9485   6.7000   1.9384   6.7000   1.9384  ?   ?    24.546   3.9485  ?   ?       ?      ? 
1 1 1    9   55    1 o   11.531   4.7854   0.8847   1.8125   0.8847   1.8125  ?   ?    11.531   4.7854  ?   ?       ?      ? 
1 1 1    9   55    2 o   23.764   4.5780   6.6324   2.0982   6.6324   2.0982  ?   ?    23.764   4.5780  ?   ?       ?      ? 
1 1 1    9   55    3 o   10.157   4.3285   0.3840   1.5483   0.3840   1.5483  ?   ?    10.157   4.3285  ?   ?       ?      ? 
1 1 1    9   55    4 o   19.090   5.4012   4.4936   2.4730   7.7291   4.4421   0.4301   5.5787   22.344   7.9173   15.837   7.3490 6.507076 10.80234 
1 1 1    9   55    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   55    6 o   12.872   5.6990   0.0000   0.0000  ?   ?    0.4209   2.9092  ?   ?    12.872   5.6990      ?      ? 
1 1 1    9   55    7 o   14.580   6.5251   0.0000   0.0000  ?   ?    0.9861   3.9229  ?   ?    14.580   6.5251      ?      ? 
1 1 1    9   55    8 o   14.359   4.6227   0.9345   1.5795  -0.6359   2.2426   4.6756   5.3422   10.430   4.7670   18.288   7.9216 -7.857581 9.245335 
1 1 1    9   55    9 o   11.583   4.6909   1.0967   1.6927   1.0967   1.6927  ?   ?    11.583   4.6909  ?   ?       ?      ? 
1 1 1    9   55   10 o   15.858   4.8434   3.0781   1.6773   3.0781   1.6773  ?   ?    15.858   4.8434  ?   ?       ?      ? 
1 1 1    9   55   11 o   11.199   4.6117   0.9216   1.6650   0.9216   1.6650  ?   ?    11.199   4.6117  ?   ?       ?      ? 
1 1 1    9   55   12 o   10.286   4.6743  -0.3564   2.0982  -0.3564   2.0982  ?   ?    10.286   4.6743  ?   ?       ?      ? 
1 1 1    9   56    0 o   18.548   6.3448   4.6019   2.8324   4.6019   2.8324  ?   ?    18.548   6.3448  ?   ?       ?      ? 
1 1 1    9   56    1 o   22.409   5.7663   6.4635   2.5989   6.4635   2.5989  ?   ?    22.409   5.7663  ?   ?       ?      ? 
1 1 1    9   56    2 o   8.6654   4.1321  -1.8555   1.9692  -1.8555   1.9692  ?   ?    8.6654   4.1321  ?   ?       ?      ? 
1 1 1    9   56    3 o   17.791   5.6241   4.0765   2.2364   4.0765   2.2364  ?   ?    17.791   5.6241  ?   ?       ?      ? 
1 1 1    9   56    4 o   15.588   5.7873   2.9768   2.4023   2.9768   2.4023  ?   ?    15.588   5.7873  ?   ?       ?      ? 
1 1 1    9   56    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   56    6 o   26.406   7.3898   10.426   4.0550   10.426   4.0550  ?   ?    26.406   7.3898  ?   ?       ?      ? 
1 1 1    9   56    7 o   13.033   4.0421   0.3938   1.5037  -2.0214   3.8001   1.9753   2.4883   12.086   5.7555   13.979   5.6770 -1.893093 8.084230 
1 1 1    9   56    8 o   11.412   5.5026  -2.9983   3.7448  -2.9983   3.7448  ?   ?    11.412   5.5026  ?   ?       ?      ? 
1 1 1    9   56    9 o   13.495   6.0354   0.8663   3.3515   0.8663   3.3515  ?   ?    13.495   6.0354  ?   ?       ?      ? 
1 1 1    9   56   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   57    0 o   10.038   4.8021  -2.2979   2.7156  -2.2979   2.7156  ?   ?    10.038   4.8021  ?   ?       ?      ? 
1 1 1    9   57    1 o   15.651   6.0482   3.0044   2.6941   3.0044   2.6941  ?   ?    15.651   6.0482  ?   ?       ?      ? 
1 1 1    9   57    2 o   19.870   5.5339   5.1118   2.2794   5.1118   2.2794  ?   ?    19.870   5.5339  ?   ?       ?      ? 
1 1 1    9   57    3 o   19.720   5.7484   5.1395   2.4054   5.1395   2.4054  ?   ?    19.720   5.7484  ?   ?       ?      ? 
1 1 1    9   57    4 o   10.680   5.0101  -1.3609   2.7218  -1.3609   2.7218  ?   ?    10.680   5.0101  ?   ?       ?      ? 
1 1 1    9   57    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   57    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0    0 o  435.041   5.3529  1894.32   46.559  1894.32   46.559  1894.32   46.559  435.041   5.3529  435.041   5.3529 0.000000 0.000000 
1 1 1   10    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0    2 o  220.841   3.1382  488.073   13.855  488.073   13.855  488.073   13.855  220.841   3.1382  220.841   3.1382 0.000000 0.000000 
1 1 1   10    0    3 o  445.181   5.5883  1983.67   49.739  1983.67   49.739  1983.67   49.739  445.181   5.5883  445.181   5.5883 0.000000 0.000000 
1 1 1   10    0    4 o   28.503   1.7654   8.2176   0.9984   8.2176   0.9984   8.2176   0.9984   28.503   1.7654   28.503   1.7654 0.000000 0.000000 
1 1 1   10    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0    6 o  438.982   5.3234  1928.62   46.722  1928.62   46.722  1928.62   46.722  438.982   5.3234  438.982   5.3234 0.000000 0.000000 
1 1 1   10    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   10 o  184.236   2.7768  339.702   10.227  339.702   10.227  339.702   10.227  184.236   2.7768  184.236   2.7768 0.000000 0.000000 
1 1 1   10    0   11 o  342.034   4.5042  1170.92   30.800  1170.92   30.800  1170.92   30.800  342.034   4.5042  342.034   4.5042 0.000000 0.000000 
1 1 1   10    0   12 o   17.628   3.7603   3.4990   1.1643   3.4990   1.1643   3.4990   1.1643   17.628   3.7603   17.628   3.7603 0.000000 0.000000 
1 1 1   10    0   13 o  336.398   4.0463  1132.66   27.215  1132.66   27.215  1132.66   27.215  336.398   4.0463  336.398   4.0463 0.000000 0.000000 
1 1 1   10    0   14 o  117.350   2.0341  137.853   4.7708  137.853   4.7708  137.853   4.7708  117.350   2.0341  117.350   2.0341 0.000000 0.000000 
1 1 1   10    0   15 o  459.782   5.9437  2118.41   54.635  2118.41   54.635  2118.41   54.635  459.782   5.9437  459.782   5.9437 0.000000 0.000000 
1 1 1   10    0   16 o  575.127   7.1065  3318.46   81.715  3318.46   81.715  3318.46   81.715  575.127   7.1065  575.127   7.1065 0.000000 0.000000 
1 1 1   10    0   17 o  162.198   2.4236  263.353   7.8582  263.353   7.8582  263.353   7.8582  162.198   2.4236  162.198   2.4236 0.000000 0.000000 
1 1 1   10    0   18 o   8.1707   4.8268   0.7803   1.3271   0.7803   1.3271   0.7803   1.3271   8.1707   4.8268   8.1707   4.8268 0.000000 0.000000 
1 1 1   10    0   19 o   28.668   2.6574   8.4326   1.4991   8.4326   1.4991   8.4326   1.4991   28.668   2.6574   28.668   2.6574 0.000000 0.000000 
1 1 1   10    0   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   21 o  125.979   2.0239  158.887   5.0964  158.887   5.0964  158.887   5.0964  125.979   2.0239  125.979   2.0239 0.000000 0.000000 
1 1 1   10    0   22 o   70.951   1.9038   50.467   2.6972   50.467   2.6972   50.467   2.6972   70.951   1.9038   70.951   1.9038 0.000000 0.000000 
1 1 1   10    0   23 o   11.893   5.3420   2.0552   1.3486   2.0552   1.3486   2.0552   1.3486   11.893   5.3420   11.893   5.3420 0.000000 0.000000 
1 1 1   10    0   24 o  107.498   2.2598  115.802   4.8538  115.802   4.8538  115.802   4.8538  107.498   2.2598  107.498   2.2598 0.000000 0.000000 
1 1 1   10    0   25 o  130.342   2.3102  170.250   6.0180  170.250   6.0180  170.250   6.0180  130.342   2.3102  130.342   2.3102 0.000000 0.000000 
1 1 1   10    0   26 o   8.8473   5.0615   1.0353   1.3916   1.0353   1.3916   1.0353   1.3916   8.8473   5.0615   8.8473   5.0615 0.000000 0.000000 
1 1 1   10    0   27 o   99.301   1.8964   98.842   3.7632   98.842   3.7632   98.842   3.7632   99.301   1.8964   99.301   1.8964 0.000000 0.000000 
1 1 1   10    0   28 o   16.964   4.5667   3.4529   1.3363   3.4529   1.3363   3.4529   1.3363   16.964   4.5667   16.964   4.5667 0.000000 0.000000 
1 1 1   10    0   29 f   3.8175   2.7646  -1.7326   1.0260  -1.7326   1.0260  -1.7326   1.0260   3.8175   2.7646   3.8175   2.7646 0.000000 0.000000 
1 1 1   10    0   30 o  135.011   2.2768  182.977   6.1440  182.977   6.1440  182.977   6.1440  135.011   2.2768  135.011   2.2768 0.000000 0.000000 
1 1 1   10    0   31 o   94.592   2.1361   89.902   4.0366   89.902   4.0366   89.902   4.0366   94.592   2.1361   94.592   2.1361 0.000000 0.000000 
1 1 1   10    0   32 o   12.647   5.3978   2.3163   1.3824   2.3163   1.3824   2.3163   1.3824   12.647   5.3978   12.647   5.3978 0.000000 0.000000 
1 1 1   10    0   33 o   11.034   5.6891   1.8586   1.5913   1.8586   1.5913   1.8586   1.5913   11.034   5.6891   11.034   5.6891 0.000000 0.000000 
1 1 1   10    0   34 o   5.7115   3.8838  -0.5376   1.2872  -0.5376   1.2872  -0.5376   1.2872   5.7115   3.8838   5.7115   3.8838 0.000000 0.000000 
1 1 1   10    0   35 o   73.269   1.9948   54.129   2.9184   54.129   2.9184   54.129   2.9184   73.269   1.9948   73.269   1.9948 0.000000 0.000000 
1 1 1   10    0   36 o   6.1970   4.3355  -1.4961   1.8893  -1.4961   1.8893  -1.4961   1.8893   6.1970   4.3355   6.1970   4.3355 0.000000 0.000000 
1 1 1   10    0   37 o   50.764   2.0496   26.127   2.0736   26.127   2.0736   26.127   2.0736   50.764   2.0496   50.764   2.0496 0.000000 0.000000 
1 1 1   10    0   38 o   33.758   3.7764   12.187   2.4945   12.187   2.4945   12.187   2.4945   33.758   3.7764   33.758   3.7764 0.000000 0.000000 
1 1 1   10    0   39 o   17.807   6.3027   4.4759   2.0367   4.4759   2.0367   4.4759   2.0367   17.807   6.3027   17.807   6.3027 0.000000 0.000000 
1 1 1   10    0   40 o   31.432   3.0790   10.482   1.9016   10.482   1.9016   10.482   1.9016   31.432   3.0790   31.432   3.0790 0.000000 0.000000 
1 1 1   10    0   41 o   73.620   2.2139   55.364   3.2532   55.364   3.2532   55.364   3.2532   73.620   2.2139   73.620   2.2139 0.000000 0.000000 
1 1 1   10    0   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1    0 o  456.912   4.9770  2027.95   29.315  2351.18   81.417  1846.08   45.810  484.355   8.4047  429.470   5.3333 54.88507 9.954038 
1 1 1   10    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1    2 o  342.677   3.1549  1174.09   15.264  1149.23   29.374  1200.98   31.777  338.910   4.3337  346.445   4.5861 -7.534790 6.309763 
1 1 1   10    1    3 o  214.757   2.0846  461.334   6.3306  470.701   12.703  452.029   12.620  216.930   2.9278  212.583   2.9682 4.346786 4.169217 
1 1 1   10    1    4 o  515.623   5.3119  2643.79   36.794  2765.39   91.527  2562.05   61.529  525.331   8.7114  505.915   6.0810 19.41638 10.62384 
1 1 1   10    1    5 o  275.244   2.6788  747.044   10.208  851.300   24.002  669.889   17.762  291.705   4.1140  258.782   3.4319 32.92340 5.357512 
1 1 1   10    1    6 o  128.452   1.5276  163.653   2.7473  148.436   4.9674  182.483   6.1471  121.827   2.0387  135.077   2.2754 -13.24939 3.055121 
1 1 1   10    1    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   10 o  384.354   3.4407  1478.24   18.695  1471.13   36.735  1485.61   38.068  383.417   4.7905  385.290   4.9402 -1.873016 6.881433 
1 1 1   10    1   11 o  266.162   2.4412  700.993   9.0472  786.686   20.770  634.856   16.030  280.408   3.7035  251.916   3.1816 28.49165 4.882435 
1 1 1   10    1   12 o   56.412   1.1587   31.617   0.9185   36.968   1.9999   27.070   1.6988   60.798   1.6447   52.026   1.6327 8.771778 2.317455 
1 1 1   10    1   13 o  304.502   2.8651  926.800   12.320  885.436   23.654  971.759   25.710  297.427   3.9765  311.577   4.1257 -14.15036 5.730108 
1 1 1   10    1   14 o  268.454   2.5540  718.561   9.6476  769.975   20.847  674.270   17.959  277.349   3.7582  259.560   3.4595 17.78912 5.108039 
1 1 1   10    1   15 o   32.800   1.2384   10.596   0.5648   8.0701   1.0045   13.839   1.2902   28.404   1.7683   37.196   1.7344 -8.792242 2.476887 
1 1 1   10    1   16 o   81.018   1.2358   65.381   1.4105   72.438   3.0259   59.219   2.6419   85.095   1.7780   76.941   1.7168 8.154182 2.471572 
1 1 1   10    1   17 o  153.361   1.7285  235.158   3.7452  251.038   7.7230  220.207   7.2714  158.383   2.4381  148.339   2.4510 10.04480 3.457077 
1 1 1   10    1   18 o   30.074   1.5539   8.8474   0.6475   6.8905   1.1244   11.505   1.5268   26.241   2.1423   33.906   2.2515 -7.665127 3.107842 
1 1 1   10    1   19 o  147.809   1.6646  218.087   3.4642  229.168   7.4250  208.395   6.4942  151.314   2.4535  144.304   2.2502 7.010391 3.329118 
1 1 1   10    1   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   21 o  133.771   1.5357  176.138   2.8446  205.274   6.7123  154.709   4.9367  143.204   2.3436  124.338   1.9852 18.86536 3.071409 
1 1 1   10    1   22 o  361.366   3.2152  1311.05   16.422  1317.83   33.558  1304.54   32.158  362.254   4.6319  360.478   4.4604 1.776398 6.430387 
1 1 1   10    1   23 o   62.438   1.1634   39.113   1.0233   36.406   2.0920   41.705   2.0029   60.316   1.7342   64.561   1.5512 -4.245323 2.326761 
1 1 1   10    1   24 o   29.057   2.0347   8.4918   0.7994   12.607   1.7818   5.1425   1.4500   35.473   2.5114   22.642   3.2020 12.83115 4.069421 
1 1 1   10    1   25 o   58.647   1.2255   34.481   1.0115   29.709   1.9692   39.521   2.0797   54.467   1.8077   62.828   1.6551 -8.361000 2.450928 
1 1 1   10    1   26 o   58.285   1.2990   34.382   1.0451   24.622   2.0091   44.962   2.1780   49.565   2.0267   67.005   1.6253 -17.44017 2.597916 
1 1 1   10    1   27 o   47.666   1.2174   22.776   0.8192   20.834   1.6097   24.788   1.6681   45.594   1.7653   49.738   1.6769 -4.143696 2.434793 
1 1 1   10    1   28 o  170.621   2.0312  291.231   4.8460  315.927   10.853  271.310   8.7552  177.029   3.0654  164.213   2.6658 12.81561 4.062426 
1 1 1   10    1   29 o   10.346   3.0284   0.2277   0.7309   0.7465   1.2626  -0.4854   1.7357   10.671   4.1370   10.021   4.4237 0.6503201 6.056742 
1 1 1   10    1   30 o   13.522   3.3694   1.3754   0.8840   2.6204   1.5882  -0.1874   1.9937   15.858   4.6865   11.186   4.8424 4.671860 6.738846 
1 1 1   10    1   31 o   98.161   1.5412   97.284   2.1302  104.196   4.1687   90.062   4.3561  101.775   2.0480   94.546   2.3037 7.228363 3.082413 
1 1 1   10    1   32 o   36.920   1.5825   13.706   0.8194   13.176   1.5084   14.337   1.7940   36.162   2.0856   37.679   2.3807 -1.516972 3.165020 
1 1 1   10    1   33 o   44.160   1.5626   19.675   0.9736   17.707   1.8678   21.817   2.0337   41.853   2.2313   46.467   2.1883 -4.613976 3.125273 
1 1 1   10    1   34 o   28.931   2.1274   8.5933   0.8494   8.4265   1.9292   8.7245   1.5176   28.590   3.3739   29.271   2.5922 -0.6814079 4.254766 
1 1 1   10    1   35 o   12.467   3.4110   1.0399   0.8517   1.6773   1.3148  -0.1321   2.4177   12.871   4.3229   12.063   5.2774 0.8078613 6.821906 
1 1 1   10    1   36 o   30.592   2.3083   9.7096   0.9978   9.1238   1.9476   10.325   2.0459   29.639   3.2856   31.545   3.2430 -1.905809 4.616518 
1 1 1   10    1   37 o   22.913   2.7897   5.7771   0.8484   6.4481   1.5360   4.9490   1.8954   24.886   3.0860   20.941   4.6482 3.945837 5.579350 
1 1 1   10    1   38 o   12.552   3.5498   0.9796   0.9963  -0.1106   2.0675   1.9937   1.9231   11.005   4.8468   14.098   5.1877 -3.093044 7.099607 
1 1 1   10    1   39 o   33.452   2.1824   11.854   1.0062   12.153   1.8033   11.477   2.2764   34.169   2.6387   32.735   3.4769 1.433823 4.364840 
1 1 1   10    1   40 o   18.599   3.7359   4.1636   1.0598   6.3990   2.4238   2.4269   1.8831   22.689   5.4100   14.509   5.1535 8.179366 7.471741 
1 1 1   10    1   41 o   33.077   2.4231   12.079   1.0808   13.053   1.9108   10.810   2.4883   35.142   2.7186   31.013   4.0118 4.129543 4.846179 
1 1 1   10    1   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2    0 o  241.012   2.4354  579.663   8.2823  624.835   17.464  538.917   15.753  249.920   3.4940  232.105   3.3936 17.81523 4.870740 
1 1 1   10    2    1 o  313.264   2.9269  977.723   12.905  1058.18   27.878  908.380   24.026  325.207   4.2862  301.321   3.9868 23.88599 5.853749 
1 1 1   10    2    2 o  459.732   3.9562  2115.94   25.713  2076.82   51.831  2154.45   51.026  455.508   5.6893  463.957   5.4990 -8.449097 7.912491 
1 1 1   10    2    3 o  399.997   3.5676  1601.28   20.177  1586.06   40.704  1616.24   40.010  398.109   5.1122  401.886   4.9777 -3.776917 7.135279 
1 1 1   10    2    4 o  518.576   4.5116  2691.23   33.076  2626.31   64.847  2758.80   67.510  512.200   6.3302  524.952   6.4301 -12.75177 9.023209 
1 1 1   10    2    5 o  382.785   3.3475  1462.38   18.050  1538.58   38.578  1395.38   33.921  392.122   4.9191  373.447   4.5416 18.67499 6.695089 
1 1 1   10    2    6 o  521.389   4.4543  2718.88   32.768  2782.76   68.690  2660.61   62.660  527.221   6.5143  515.558   6.0769 11.66296 8.908700 
1 1 1   10    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2   10 o  191.433   1.9411  366.322   5.2504  343.585   10.236  390.267   10.780  185.338   2.7614  197.529   2.7286 -12.19044 3.882113 
1 1 1   10    2   11 o  227.349   2.2644  516.869   7.2728  554.901   14.896  480.586   14.211  235.519   3.1624  219.179   3.2419 16.33957 4.528864 
1 1 1   10    2   12 o   41.884   1.1516   17.835   0.6664   14.331   1.3855   21.083   1.2841   37.853   1.8301   45.914   1.3984 -8.061127 2.303164 
1 1 1   10    2   13 o  404.777   3.5354  1638.55   20.213  1541.64   38.944  1743.13   42.025  392.354   4.9628  417.199   5.0366 -24.84430 7.070825 
1 1 1   10    2   14 o  261.820   2.4933  684.143   9.1910  721.993   19.722  651.110   17.212  268.573   3.6717  255.067   3.3741 13.50568 4.986554 
1 1 1   10    2   15 f  222.899   2.3211  496.207   7.2870  518.753   15.566  476.362   13.701  227.639   3.4190  218.159   3.1402 9.480789 4.642197 
1 1 1   10    2   16 o  138.277   1.6900  189.119   3.2441  211.504   7.5264  172.161   5.7016  145.378   2.5886  131.176   2.1733 14.20192 3.379918 
1 1 1   10    2   17 o   58.534   1.1533   34.293   0.9539   32.554   1.9046   36.038   1.9108   57.046   1.6694   60.022   1.5917 -2.975689 2.306616 
1 1 1   10    2   18 o   72.647   1.1216   52.887   1.1493   50.003   2.3439   55.662   2.2548   70.699   1.6577   74.595   1.5114 -3.895599 2.243267 
1 1 1   10    2   19 o  180.214   1.9007  325.350   4.8292  319.945   10.058  330.341   9.2897  178.764   2.8131  181.664   2.5568 -2.899780 3.801471 
1 1 1   10    2   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2   21 o  266.054   2.5476  708.726   9.5634  728.822   20.072  690.438   18.266  269.632   3.7222  262.477   3.4796 7.155304 5.095297 
1 1 1   10    2   22 o   47.033   1.3618   22.081   0.8917   28.530   1.9323   16.555   1.6558   53.396   1.8094   40.671   2.0356 12.72469 2.723528 
1 1 1   10    2   23 o   92.831   1.4391   85.095   1.8408   77.731   3.1764   95.244   4.3776   88.130   1.8021   97.533   2.2442 -9.402962 2.878189 
1 1 1   10    2   24 o  141.943   1.5729  201.694   3.1558  211.903   6.4512  191.917   6.1778  145.459   2.2175  138.428   2.2314 7.030914 3.145890 
1 1 1   10    2   25 f   53.368   1.2714   27.991   0.9435   22.585   1.6558   35.153   2.1934   47.492   1.7433   59.244   1.8512 -11.75269 2.542777 
1 1 1   10    2   26 o   38.307   1.3826   14.565   0.7413   12.982   1.3363   16.537   1.6650   35.997   1.8562   40.618   2.0496 -4.621403 2.765188 
1 1 1   10    2   27 o   76.825   1.2981   57.629   1.3663   70.490   3.3638   48.832   2.3009   83.838   2.0062   69.812   1.6479 14.02528 2.596222 
1 1 1   10    2   28 o   89.003   1.3808   79.177   1.7261   83.896   3.7632   75.178   3.1887   91.428   2.0580   86.578   1.8415 4.849243 2.761647 
1 1 1   10    2   29 o   56.467   1.3885   31.846   1.1020   29.411   2.0337   34.726   2.4054   54.133   1.8784   58.801   2.0453 -4.667965 2.777011 
1 1 1   10    2   30 o   89.631   1.4598   79.836   1.8206   89.604   4.1902   72.330   3.2195   94.391   2.2196   84.871   1.8967 9.520264 2.919580 
1 1 1   10    2   31 o   72.769   1.3559   53.202   1.3947   51.339   2.7249   55.155   2.8570   71.467   1.9064   74.071   1.9285 -2.603607 2.711736 
1 1 1   10    2   32 o   64.652   1.3470   42.131   1.2276   43.693   2.3808   40.467   2.5344   65.912   1.8060   63.392   1.9990 2.520157 2.694005 
1 1 1   10    2   33 o   36.216   1.7439   13.536   0.8670   11.108   1.8586   15.658   1.6251   33.044   2.8122   39.387   2.0630 -6.342838 3.487774 
1 1 1   10    2   34 f   21.947   2.9981   5.4715   0.8801   3.0874   1.9200   7.4895   1.6251   16.858   5.1887   27.036   3.0054 -10.17760 5.996249 
1 1 1   10    2   35 o   75.315   1.3754   57.405   1.4605   57.867   2.8047   56.903   3.0474   75.672   1.8532   74.959   2.0327 0.7129059 2.750716 
1 1 1   10    2   36 o   37.755   1.9480   14.895   1.0095   12.365   2.1719   17.093   1.8862   34.556   3.1426   40.955   2.3028 -6.398972 3.895977 
1 1 1   10    2   37 o   35.040   2.0128   12.897   0.9741   15.206   1.8801   10.414   2.0214   38.502   2.4415   31.578   3.2006 6.923586 4.025551 
1 1 1   10    2   38 o   28.297   2.5478   8.3461   0.9914   9.7290   2.3869   7.3636   1.6957   30.093   3.9660   26.502   3.1992 3.590290 5.095510 
1 1 1   10    2   39 o   15.426   3.4421   2.3758   1.0216   4.1441   1.5913  -0.7956   2.8539   19.040   4.2827   11.811   5.3899 7.229280 6.884214 
1 1 1   10    2   40 o   41.613   1.9766   18.322   1.1369   17.891   2.5590   18.665   2.0459   40.895   3.1287   42.331   2.4166 -1.436035 3.953299 
1 1 1   10    2   41 o   73.425   1.5625   55.837   1.5963   54.860   2.8815   57.050   3.5789   72.976   1.9743   73.874   2.4223 -0.8984222 3.124959 
1 1 1   10    2   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3    0 o  296.202   2.6960  872.662   11.221  960.217   24.554  798.974   20.665  309.800   3.9630  282.604   3.6562 27.19601 5.391938 
1 1 1   10    3    1 o  309.964   2.8866  961.313   12.650  995.297   25.473  927.789   25.129  315.407   4.0381  304.520   4.1260 10.88745 5.773229 
1 1 1   10    3    2 o  260.621   2.4873  677.193   9.1149  643.869   16.936  716.031   19.738  253.706   3.3377  267.535   3.6888 -13.83005 4.974678 
1 1 1   10    3    3 o  494.491   4.2396  2443.53   29.604  2290.62   56.823  2609.85   61.802  478.372   5.9392  510.610   6.0518 -32.23758 8.479299 
1 1 1   10    3    4 o  399.347   3.5197  1595.79   19.878  1606.44   39.979  1585.26   39.534  400.672   4.9890  398.022   4.9663 2.649811 7.039440 
1 1 1   10    3    5 o  345.082   3.1312  1191.16   15.272  1204.52   31.273  1178.41   29.848  346.969   4.5066  343.195   4.3485 3.774292 6.262479 
1 1 1   10    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3    8 o  336.993   3.0497  1135.36   14.520  1101.07   28.121  1171.97   30.023  331.740   4.2384  342.247   4.3861 -10.50723 6.099354 
1 1 1   10    3    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   10 o  454.123   3.9335  2060.73   25.172  2137.06   53.471  1992.84   47.564  462.037   5.7865  446.210   5.3298 15.82730 7.866983 
1 1 1   10    3   11 o  393.322   3.4624  1544.40   19.210  1442.44   36.412  1658.26   40.664  379.625   4.7958  407.020   4.9953 -27.39453 6.924845 
1 1 1   10    3   12 f  354.208   3.1402  1253.41   15.696  1189.61   29.894  1323.94   33.049  344.745   4.3356  363.672   4.5437 -18.92685 6.280375 
1 1 1   10    3   13 o  271.585   2.6207  736.600   10.026  708.268   18.868  768.724   21.393  266.034   3.5462  277.136   3.8597 -11.10263 5.241474 
1 1 1   10    3   14 o  270.327   2.6037  730.638   9.9437  772.786   20.598  691.301   19.225  277.854   3.7066  262.800   3.6576 15.05341 5.207403 
1 1 1   10    3   15 o  415.113   3.7876  1726.41   22.161  1698.17   42.117  1757.77   46.771  411.582   5.1165  418.643   5.5860 -7.061829 7.575111 
1 1 1   10    3   16 o  191.986   2.0779  368.888   5.6407  363.479   11.130  374.446   11.437  190.560   2.9203  193.411   2.9567 -2.851120 4.155725 
1 1 1   10    3   17 o  178.786   1.9345  318.131   4.8594  348.755   10.638  292.380   8.9457  186.654   2.8497  170.918   2.6170 15.73665 3.869039 
1 1 1   10    3   18 o   88.221   1.2402   74.164   1.4813  108.177   3.8093   52.522   2.4238  103.983   1.8317   72.458   1.6726 31.52592 2.480426 
1 1 1   10    3   19 o  274.216   2.5422  751.826   9.8167  724.727   18.450  782.638   20.979  268.971   3.4298  279.462   3.7534 -10.49118 5.084455 
1 1 1   10    3   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   21 o  191.698   1.8919  367.128   5.1164  389.612   10.810  346.924   9.7137  197.252   2.7402  186.144   2.6092 11.10774 3.783744 
1 1 1   10    3   22 o   84.823   1.2547   71.954   1.5041   73.817   3.0966   70.195   2.9245   85.889   1.8027   83.757   1.7458 2.131920 2.509496 
1 1 1   10    3   23 o   40.245   1.4120   16.163   0.8012   17.446   1.7050   15.025   1.5114   41.747   2.0420   38.744   1.9505 3.002666 2.823908 
1 1 1   10    3   24 o   70.877   1.3262   50.481   1.3175   53.060   2.4945   47.594   2.7924   72.809   1.7130   68.945   2.0251 3.864037 2.652480 
1 1 1   10    3   25 o  171.025   1.8678  291.815   4.4672  275.383   8.0947  312.051   9.9686  165.722   2.4423  176.329   2.8267 -10.60722 3.735631 
1 1 1   10    3   26 o   80.449   1.4804   64.940   1.6758   74.748   3.4560   55.708   3.2532   86.360   2.0009   74.538   2.1823 11.82188 2.960744 
1 1 1   10    3   27 o   54.030   1.2247   29.122   0.9269   30.935   2.0490   27.623   1.6927   55.551   1.8443   52.509   1.6118 3.042423 2.449319 
1 1 1   10    3   28 o  126.726   1.5332  161.092   2.7432  156.515   5.2685  166.063   5.7231  124.864   2.1097  128.588   2.2254 -3.724091 3.066445 
1 1 1   10    3   29 f   16.558   3.2302   2.8330   0.7714   3.5697   1.7756   2.2671   1.3640   18.336   4.7897   14.779   4.3353 3.557266 6.460372 
1 1 1   10    3   30 o   45.443   1.4658   20.839   0.9334   19.532   1.9753   22.011   1.7695   44.066   2.2413   46.819   1.8897 -2.752338 2.931595 
1 1 1   10    3   31 o   63.972   1.3039   40.957   1.1738   44.123   2.5375   38.231   2.1842   66.252   1.9150   61.693   1.7702 4.558567 2.607858 
1 1 1   10    3   32 o   50.186   1.4095   25.240   0.9932   30.204   2.1412   20.945   1.8524   54.773   1.9546   45.599   2.0312 9.173763 2.818905 
1 1 1   10    3   33 o   37.564   1.5563   14.238   0.8185   13.971   1.5053   14.555   1.7940   37.210   2.0227   37.917   2.3658 -0.7067528 3.112547 
1 1 1   10    3   34 o   32.298   2.2120   10.804   0.9916   9.7321   2.1381   11.732   1.8493   30.688   3.4836   33.907   2.7271 -3.218620 4.424087 
1 1 1   10    3   35 o   11.364   3.1186   0.8577   0.7409   1.4438   1.4008   0.1997   1.5729   12.406   4.4410   10.322   4.3795 2.083803 6.237177 
1 1 1   10    3   36 o   35.432   1.8982   12.893   0.9492   11.812   1.8801   13.996   1.9169   33.900   2.7729   36.965   2.5929 -3.064339 3.796376 
1 1 1   10    3   37 o   14.152   3.6564   1.9916   0.9544   1.8401   1.8831   2.1473   1.9354   13.812   5.1247   14.492   5.2168 -0.6798496 7.312834 
1 1 1   10    3   38 o   35.019   1.9742   12.661   0.9702   13.501   2.1258   11.956   1.7848   36.010   2.9517   34.029   2.6226 1.981033 3.948493 
1 1 1   10    3   39 o   9.8561   3.1469  -0.6160   0.8745  -1.4469   1.4438   0.6605   2.2180   7.5597   3.5752   12.152   5.1797 -4.592770 6.293754 
1 1 1   10    3   40 f   43.542   1.7324   19.765   1.0657   20.186   2.1995   19.369   2.0675   43.953   2.5022   43.130   2.3967 0.8222618 3.464870 
1 1 1   10    3   41 o   39.014   2.0110   16.191   1.1060   16.518   2.1350   15.839   2.2948   39.537   2.7000   38.491   2.9809 1.046375 4.021954 
1 1 1   10    3   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4    1 o  357.828   3.2145  1279.69   16.221  1314.63   34.185  1248.15   30.867  362.462   4.7157  353.195   4.3697 9.267426 6.429031 
1 1 1   10    4    2 o  231.752   2.3107  535.400   7.5158  562.953   16.423  512.151   13.858  237.227   3.4614  226.278   3.0621 10.94865 4.621482 
1 1 1   10    4    3 o  341.507   3.1447  1162.28   15.129  1070.05   28.336  1267.95   32.462  327.033   4.3323  355.982   4.5595 -28.94937 6.289485 
1 1 1   10    4    4 o  376.576   3.3281  1415.44   17.664  1346.84   33.310  1492.89   37.607  366.893   4.5394  386.258   4.8682 -19.36496 6.656229 
1 1 1   10    4    5 o  445.057   3.7878  1977.60   23.783  2107.39   50.246  1860.95   45.158  458.882   5.4748  431.232   5.2360 27.65063 7.575529 
1 1 1   10    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4    8 o  244.603   2.4307  597.493   8.3939  549.878   16.125  649.190   17.507  234.456   3.4388  254.749   3.4362 -20.29388 4.861346 
1 1 1   10    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4   10 o  354.770   3.1566  1251.10   15.721  1139.55   28.785  1385.34   34.640  337.471   4.2648  372.069   4.6550 -34.59781 6.313272 
1 1 1   10    4   11 o  253.204   2.3476  633.632   8.2769  720.940   19.046  566.532   14.638  268.435   3.5477  237.974   3.0756 30.46097 4.695224 
1 1 1   10    4   12 o   97.181   1.3011   94.516   1.7852   92.572   3.6649   96.362   3.4806   96.205   1.9047   98.156   1.7730 -1.951286 2.602196 
1 1 1   10    4   13 o  230.451   2.2145  528.194   7.1605  488.014   13.102  576.617   15.790  220.852   2.9663  240.050   3.2889 -19.19821 4.428957 
1 1 1   10    4   14 o   71.457   1.0701   49.991   1.0547   60.021   2.5344   42.842   1.8063   77.465   1.6358   65.449   1.3800 12.01611 2.140138 
1 1 1   10    4   15 o  383.381   3.5124  1473.50   19.041  1499.12   38.016  1447.79   38.148  386.730   4.9151  380.033   5.0191 6.697601 7.024856 
1 1 1   10    4   16 f  367.433   3.3467  1353.58   17.388  1322.61   34.664  1384.76   34.889  363.208   4.7720  371.658   4.6937 -8.449982 6.693439 
1 1 1   10    4   17 f   72.454   1.2128   52.540   1.2413   51.545   2.5344   53.496   2.4330   71.781   1.7654   73.128   1.6635 -1.347282 2.425681 
1 1 1   10    4   18 o  122.736   1.4193  148.908   2.4359  127.890   4.3653  175.442   5.5112  113.058   1.9306  132.413   2.0810 -19.35489 2.838628 
1 1 1   10    4   19 o  147.892   3.5987   0.0000   0.0000  ?   ?   219.141   10.644  ?   ?   147.892   3.5987      ?      ? 
1 1 1   10    4   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4   21 o  125.625   1.5242  157.372   2.6990  143.425   5.0811  173.175   5.7569  119.711   2.1222  131.538   2.1883 -11.82717 3.048368 
1 1 1   10    4   22 o  183.645   1.9373  336.193   5.0102  378.286   10.764  299.541   9.3727  194.345   2.7694  172.944   2.7097 21.40077 3.874547 
1 1 1   10    4   23 o   18.144   2.7250   3.4781   0.6932   2.1381   1.4438   4.7155   1.3332   14.599   4.5008   21.689   3.0735 -7.090565 5.450099 
1 1 1   10    4   24 o  135.351   1.7253  183.500   3.3008  186.145   6.7492  180.968   6.4604  136.301   2.4758  134.400   2.4034 1.900894 3.450535 
1 1 1   10    4   25 o   62.594   1.2721   38.739   1.1003   27.378   1.9630   53.229   2.5037   52.281   1.8774   72.908   1.7170 -20.62709 2.544138 
1 1 1   10    4   26 o   83.013   1.2938   69.059   1.5180   68.186   3.0812   69.906   2.9921   82.492   1.8676   83.533   1.7910 -1.040840 2.587553 
1 1 1   10    4   27 o   72.655   1.3286   53.006   1.3587   60.420   2.7802   45.920   2.6573   77.640   1.7904   67.670   1.9634 9.970192 2.657163 
1 1 1   10    4   28 o  106.286   1.4117  113.342   2.1215  115.501   4.3100  111.249   4.1779  107.281   2.0088  105.292   1.9840 1.988457 2.823334 
1 1 1   10    4   29 o   29.117   1.9969   8.6061   0.8050   8.0486   1.7818   9.0655   1.4684   28.221   3.1568   30.013   2.4463 -1.792648 3.993705 
1 1 1   10    4   30 o   17.502   3.2877   3.2282   0.8324   3.9537   1.7603   2.5774   1.5790   19.267   4.6207   15.737   4.6780 3.529417 6.575346 
1 1 1   10    4   31 o   83.626   1.3144   70.111   1.5510   65.363   2.9491   75.378   3.2717   80.653   1.8283   86.598   1.8890 -5.944588 2.628863 
1 1 1   10    4   32 o   18.078   2.7912   3.6109   0.7369   5.4282   1.3701   1.4961   1.5944   23.117   2.9635   13.039   4.7309 10.07743 5.582392 
1 1 1   10    4   33 o   50.878   1.4357   26.109   1.0314   23.906   2.0060   28.441   2.1228   48.663   2.0611   53.092   1.9991 -4.429512 2.871356 
1 1 1   10    4   34 o   7.9716   2.6988  -2.3474   0.8701  -2.9553   1.6896  -1.7019   1.7940   7.2839   3.5531   8.6593   4.0631 -1.375401 5.397521 
1 1 1   10    4   35 o   67.412   1.3733   45.983   1.3085   48.224   2.6450   43.788   2.5897   69.048   1.9153   65.775   1.9686 3.273399 2.746601 
1 1 1   10    4   36 f   12.398   3.5154   1.0172   0.9380   1.2134   1.7572   0.7926   2.0122   12.494   4.8729   12.302   5.0684 0.1922235 7.030896 
1 1 1   10    4   37 o   20.187   3.5101   4.6909   1.0317   6.5003   2.1074   2.9553   2.0214   24.129   4.5337   16.245   5.3600 7.884014 7.020276 
1 1 1   10    4   38 o   16.816   2.7569   2.9957   0.8073   5.8399   1.5698  -0.0154   1.6620   23.552   3.3325   10.079   4.3926 13.47368 5.513719 
1 1 1   10    4   39 o   17.314   3.7751   3.3662   1.1558   5.8091   2.3255   0.9523   2.2979   21.934   5.3430   12.693   5.3347 9.241139 7.550288 
1 1 1   10    4   40 o   25.249   2.7059   7.0486   0.9554   7.0656   1.7695   7.0287   2.0767   25.497   3.4700   25.002   4.1530 0.4949703 5.411870 
1 1 1   10    4   41 o   51.083   1.8425   27.703   1.2902   25.651   2.9123   29.335   2.3163   48.982   2.9728   53.184   2.1776 -4.201611 3.685008 
1 1 1   10    4   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5    0 o  266.315   2.4231  709.455   9.1240  710.906   18.478  708.040   18.023  266.583   3.4657  266.047   3.3873 0.5359192 4.846112 
1 1 1   10    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5    3 o  259.323   2.3971  672.540   8.7888  684.923   17.876  660.562   17.289  261.670   3.4157  256.975   3.3640 4.694397 4.794131 
1 1 1   10    5    4 o  321.556   2.8879  1034.74   13.126  1015.16   26.539  1053.89   25.971  318.543   4.1657  324.569   4.0008 -6.025604 5.775750 
1 1 1   10    5    5 o  242.540   2.3269  587.676   7.9679  611.082   16.650  566.197   15.280  247.163   3.3683  237.916   3.2112 9.247116 4.653734 
1 1 1   10    5    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5    8 o  360.732   4.5802  1302.66   23.363  1322.01   47.306  1283.77   46.160  363.376   6.5092  358.087   6.4453 5.289825 9.160347 
1 1 1   10    5    9 o  317.854   4.1784  1004.95   18.486  1073.36   42.025  951.226   33.002  327.421   6.4176  308.288   5.3525 19.13281 8.356732 
1 1 1   10    5   10 o  453.381   3.9495  2057.76   25.322  2044.70   50.685  2070.81   50.605  451.940   5.6075  454.821   5.5632 -2.880463 7.898909 
1 1 1   10    5   11 o  399.820   3.4786  1599.29   19.649  1565.39   38.084  1635.43   40.593  395.453   4.8152  404.186   5.0216 -8.732697 6.957199 
1 1 1   10    5   12 o  168.524   1.7403  280.721   4.1020  230.753   7.3943  342.979   9.2129  151.882   2.4342  185.166   2.4877 -33.28482 3.480567 
1 1 1   10    5   13 o  276.647   2.4874  765.344   9.7174  747.592   18.727  784.490   20.198  273.321   3.4258  279.974   3.6072 -6.652557 4.974734 
1 1 1   10    5   14 o  165.359   1.7518  273.933   4.0828  282.099   7.8827  265.159   8.4695  167.922   2.3471  162.795   2.6013 5.127487 3.503675 
1 1 1   10    5   15 o  270.840   2.6099  735.024   9.9877  766.476   19.891  703.306   20.060  276.672   3.5947  265.007   3.7848 11.66495 5.219860 
1 1 1   10    5   16 o  114.366   1.5378  130.855   2.4854  130.336   4.8568  131.399   5.0903  114.135   2.1277  114.597   2.2210 -0.4617691 3.075656 
1 1 1   10    5   17 o   97.647   1.3492   95.380   1.8627   96.617   3.7847   94.181   3.6680   98.270   1.9257   97.024   1.8902 1.245941 2.698353 
1 1 1   10    5   18 f  238.050   2.2870  567.266   7.6955  592.539   15.738  543.083   15.059  243.236   3.2351  232.864   3.2334 10.37175 4.573938 
1 1 1   10    5   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5   21 o  251.090   2.3849  630.933   8.4573  662.691   17.624  601.632   16.260  257.148   3.4268  245.032   3.3179 12.11613 4.769898 
1 1 1   10    5   22 o   92.634   1.2307   85.904   1.6110   88.034   3.1826   83.721   3.2625   93.799   1.6965   91.469   1.7834 2.329453 2.461402 
1 1 1   10    5   23 o   50.108   1.2560   23.769   0.8465   16.149   1.3701   36.087   2.2149   40.171   1.7053   60.046   1.8444 -19.87445 2.511936 
1 1 1   10    5   24 o  102.513   1.5507  105.263   2.2318  105.145   4.7954  105.366   4.1748  102.447   2.3404  102.578   2.0350 -0.1303787 3.101391 
1 1 1   10    5   25 o  175.879   1.9851  310.520   4.9361  308.284   9.9809  312.708   9.7659  175.243   2.8477  176.515   2.7663 -1.271927 3.970151 
1 1 1   10    5   26 o   93.408   1.2714   87.161   1.6745   93.610   3.5604   81.436   3.1611   96.655   1.8418   90.160   1.7530 6.495544 2.542733 
1 1 1   10    5   27 o   46.314   1.3141   21.558   0.8576   23.080   1.6865   19.983   1.7449   47.987   1.7573   44.640   1.9544 3.346977 2.628229 
1 1 1   10    5   28 o   65.190   1.3315   42.793   1.2137   44.645   2.2702   40.664   2.6081   66.731   1.7010   63.649   2.0488 3.081871 2.662925 
1 1 1   10    5   29 o   55.399   1.4614   31.108   1.1289   25.021   2.2487   37.245   2.2671   49.884   2.2539   60.914   1.8609 -11.03012 2.922870 
1 1 1   10    5   30 o  119.635   1.5547  143.951   2.6304  144.362   5.2593  143.539   5.2623  119.807   2.1949  119.463   2.2025 0.3444901 3.109423 
1 1 1   10    5   31 o   56.702   1.3307   32.202   1.0267   33.042   2.4637   31.602   1.7603   57.290   2.1502   56.115   1.5684 1.174984 2.661495 
1 1 1   10    5   32 o   32.272   1.6967   10.533   0.7569   10.595   1.3517   10.454   1.7203   32.422   2.0845   32.123   2.6777 0.2990646 3.393418 
1 1 1   10    5   33 o   15.713   2.7049   2.5006   0.7035   4.5373   1.4070   0.4639   1.4070   21.036   3.3443   10.390   4.2523 10.64532 5.409839 
1 1 1   10    5   34 f   50.882   1.6606   26.273   1.1892   22.527   2.2856   30.336   2.4791   47.077   2.4275   54.687   2.2666 -7.610394 3.321197 
1 1 1   10    5   35 o   12.783   3.4374   1.3567   0.8591   1.5237   1.7818   1.2012   1.6589   13.226   4.9693   12.341   4.7507 0.8844013 6.874868 
1 1 1   10    5   36 o   52.108   1.7078   28.030   1.2167   29.937   2.1750   25.608   2.7617   54.313   2.0023   49.902   2.7671 4.410599 3.415569 
1 1 1   10    5   37 o   33.683   2.2793   11.955   1.0724   13.591   2.0982   10.245   2.1934   36.199   2.8981   31.166   3.5189 5.033133 4.558683 
1 1 1   10    5   38 o   12.176   3.3620   1.2133   0.8371   1.1612   1.6712   1.2657   1.6773   12.070   4.7422   12.282   4.7669 -0.2123985 6.723930 
1 1 1   10    5   39 o   25.066   3.1858   7.5828   1.0294   10.055   1.8708   4.5588   2.2886   30.873   3.0299   19.258   5.6050 11.61529 6.371549 
1 1 1   10    5   40 o   27.191   2.9576   8.6548   1.0426   11.330   2.0183   5.7969   2.1565   32.550   3.1003   21.833   5.0377 10.71721 5.915236 
1 1 1   10    5   41 o   36.888   1.9864   14.530   1.0253   15.879   1.9753   13.074   2.1320   38.874   2.5406   34.901   3.0543 3.973148 3.972822 
1 1 1   10    5   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6    1 o  264.462   2.4427  696.327   9.0897  641.694   16.881  760.068   19.695  253.279   3.3324  275.646   3.5724 -22.36684 4.885428 
1 1 1   10    6    2 o  571.895   6.9932  3278.31   56.540  3150.55  111.237  3410.38  114.985  560.561   9.9219  583.229   9.8576 -22.66705 13.98633 
1 1 1   10    6    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6    4 o   99.927   1.2519   98.786   1.7517   85.002   3.1611  115.919   3.9291   92.193   1.7144  107.661   1.8248 -15.46779 2.503763 
1 1 1   10    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6    9 o  211.634   2.1018  447.094   6.2769  423.158   11.950  473.576   13.222  205.681   2.9050  217.587   3.0383 -11.90569 4.203598 
1 1 1   10    6   10 o  309.161   2.7650  956.175   12.083  910.970   23.799  1002.80   24.545  301.738   3.9436  316.584   3.8766 -14.84595 5.529915 
1 1 1   10    6   11 o  287.716   2.6530  828.188   10.792  838.545   21.974  818.193   21.206  289.481   3.7954  285.951   3.7080 3.530273 5.306058 
1 1 1   10    6   12 o  185.242   1.8661  337.222   4.7706  297.317   8.2114  392.549   11.385  172.402   2.3815  198.083   2.8737 -25.68134 3.732281 
1 1 1   10    6   13 o  134.518   1.4965  178.687   2.8098  208.321   6.4174  155.606   4.9981  144.310   2.2235  124.726   2.0037 19.58443 2.993067 
1 1 1   10    6   14 o   99.542   1.2266   99.042   1.7213   97.640   3.2778  100.593   3.6250   98.802   1.6588  100.283   1.8074 -1.480438 2.453192 
1 1 1   10    6   15 o  131.428   1.7072  170.755   3.1252  194.436   7.1823  152.512   5.5327  139.392   2.5763  123.463   2.2406 15.92835 3.414341 
1 1 1   10    6   16 o  289.506   2.7894  838.639   11.377  859.960   24.137  819.627   21.522  292.959   4.1195  286.054   3.7620 6.905151 5.578737 
1 1 1   10    6   17 o  166.962   1.7802  278.077   4.1831  295.330   9.0132  263.135   7.8059  171.773   2.6236  162.152   2.4070 9.621033 3.560452 
1 1 1   10    6   18 o  216.887   2.0863  469.424   6.3789  523.296   13.544  421.466   12.058  228.608   2.9624  205.165   2.9385 23.44301 4.172589 
1 1 1   10    6   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6   20 o  265.926   2.4527  707.994   9.2174  682.503   17.913  735.015   18.988  261.004   3.4315  270.848   3.5053 -9.843964 4.905350 
1 1 1   10    6   21 o   46.657   1.3549   21.770   0.8934   20.610   1.7418   22.991   1.8340   45.383   1.9190   47.932   1.9131 -2.549702 2.709736 
1 1 1   10    6   22 o  300.216   2.8412  904.381   12.063  904.381   24.131  904.381   24.121  300.216   4.0189  300.216   4.0173 -0.3967285E-03 5.682443 
1 1 1   10    6   23 f  114.533   1.4874  131.309   2.4087  128.495   4.7493  134.203   4.8875  113.289   2.0961  115.777   2.1108 -2.487854 2.974715 
1 1 1   10    6   24 o   71.129   1.9598   50.289   1.9519   61.836   4.3069   40.719   3.5697   78.533   2.7421   63.725   2.8008 14.80859 3.919674 
1 1 1   10    6   25 o   52.609   1.3003   27.714   0.9560   27.823   2.1012   27.623   1.7541   52.697   1.9937   52.522   1.6699 0.1742821 2.600654 
1 1 1   10    6   26 o  101.351   1.3609  102.918   1.9500  106.571   3.9752   99.401   3.8277  103.115   1.9275   99.587   1.9218 3.528496 2.721892 
1 1 1   10    6   27 o  137.502   1.5569  189.705   3.0268  195.877   6.1471  183.718   5.9627  139.705   2.2000  135.298   2.2036 4.406296 3.113800 
1 1 1   10    6   28 o   48.261   1.4248   23.591   0.9593   20.460   1.9968   26.487   1.8463   45.132   2.2122   51.390   1.7963 -6.258053 2.849655 
1 1 1   10    6   29 o   14.474   3.3730   1.9255   0.8501   0.7926   1.7203   3.0321   1.6804   11.990   4.7795   16.957   4.7608 -4.966903 6.745994 
1 1 1   10    6   30 o   64.885   1.3897   42.215   1.2704   36.836   2.4238   48.138   2.6696   60.545   2.0017   69.225   1.9282 -8.679718 2.779309 
1 1 1   10    6   31 o   93.496   1.4860   87.936   1.9620   86.415   3.7878   89.570   4.0704   92.674   2.0436   94.318   2.1578 -1.643318 2.971944 
1 1 1   10    6   32 o   48.949   1.3847   24.348   0.9462   20.822   1.9476   27.679   1.8401   45.438   2.1432   52.461   1.7538 -7.023190 2.769325 
1 1 1   10    6   33 o  112.730   1.5502  128.135   2.4647  115.430   4.6848  142.240   5.2009  106.849   2.1922  118.610   2.1924 -11.76080 3.100434 
1 1 1   10    6   34 o   16.446   3.2420   2.8791   0.8006   1.8340   1.4684   4.1318   1.7603   13.497   4.5684   19.395   4.6013 -5.898490 6.484015 
1 1 1   10    6   35 o   44.339   1.7544   19.832   1.0864   22.591   2.4668   17.661   1.9415   47.014   2.6235   41.663   2.3300 5.350487 3.508790 
1 1 1   10    6   36 o   63.545   1.6044   41.287   1.4328   47.293   2.9061   35.445   2.8262   68.190   2.1309   58.901   2.3992 9.289146 3.208849 
1 1 1   10    6   37 o   38.550   2.0304   15.454   1.0937   15.962   2.0367   14.865   2.3624   39.366   2.5869   37.735   3.1302 1.630939 4.060863 
1 1 1   10    6   38 o   14.532   3.3956   2.0666   0.9271   0.1782   2.0920   3.5697   1.6650   11.407   4.9494   17.657   4.6502 -6.250368 6.791171 
1 1 1   10    6   39 o   16.388   3.5635   3.1551   0.9154   3.5758   1.5299   2.5283   2.2794   17.605   4.3618   15.171   5.6364 2.433962 7.126953 
1 1 1   10    6   40 o   17.939   3.9836   4.0684   1.1559   4.9920   2.2579   3.0996   2.3685   19.903   5.4951   15.975   5.7690 3.928055 7.967276 
1 1 1   10    6   41 o   11.526   3.3026   1.0398   0.8485   0.6021   1.7541   1.4500   1.6435   10.879   4.6208   12.172   4.7198 -1.293156 6.605137 
1 1 1   10    6   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7    0 o  208.234   1.9814  433.556   5.8330  444.810   11.901  422.738   11.440  210.883   2.8217  205.585   2.7823 5.298157 3.962746 
1 1 1   10    7    1 o  326.772   2.8953  1068.10   13.378  1049.97   26.395  1086.73   27.126  323.961   4.0737  329.582   4.1152 -5.621613 5.790501 
1 1 1   10    7    2 o  220.350   2.1756  484.675   6.7672  519.134   14.202  453.310   12.927  227.816   3.1170  212.885   3.0361 14.93097 4.351270 
1 1 1   10    7    3 o  435.821   3.7704  1899.83   23.198  1872.42   44.667  1929.44   48.264  432.563   5.1630  439.080   5.4961 -6.516327 7.540802 
1 1 1   10    7    4 o  312.896   2.9817  977.989   13.150  1010.99   27.875  948.516   24.892  317.880   4.3846  307.913   4.0421 9.967072 5.963485 
1 1 1   10    7    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7    7 o  375.321   3.3589  1409.92   17.818  1429.67   35.119  1389.59   36.167  377.994   4.6455  372.648   4.8527 5.346100 6.717774 
1 1 1   10    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7    9 o  220.816   2.0594  478.297   6.2826  568.132   14.988  413.466   10.816  238.317   3.1446  203.316   2.6600 35.00171 4.118774 
1 1 1   10    7   10 o  392.474   3.4171  1541.27   18.960  1482.75   37.254  1601.91   38.609  384.890   4.8396  400.058   4.8254 -15.16754 6.834185 
1 1 1   10    7   11 o  210.701   2.1453  443.789   6.3671  451.065   13.495  437.290   12.055  212.330   3.1779  209.072   2.8829 3.258102 4.290680 
1 1 1   10    7   12 o  115.100   1.3301  128.786   2.1104   99.785   3.6004  169.863   5.0995   99.883   1.8023  130.317   1.9566 -30.43420 2.660169 
1 1 1   10    7   13 o  246.180   2.4323  603.090   8.4137  553.645   15.495  661.837   18.410  235.210   3.2939  257.150   3.5797 -21.94011 4.864587 
1 1 1   10    7   14 o  102.401   1.4371  102.340   2.0266   85.700   3.4499  126.035   4.9121   92.560   1.8636  112.242   2.1882 -19.68181 2.874210 
1 1 1   10    7   15 o  247.836   2.3846  614.988   8.3572  625.969   16.785  604.099   16.644  250.041   3.3565  245.631   3.3880 4.409515 4.769174 
1 1 1   10    7   16 o   82.685   1.2908   68.762   1.4817   64.954   3.2655   71.925   2.7126   80.574   2.0264   84.795   1.5995 -4.221039 2.581605 
1 1 1   10    7   17 o  137.322   1.5973  187.790   3.0775  176.468   5.6463  201.354   6.7645  132.800   2.1259  141.844   2.3845 -9.044052 3.194549 
1 1 1   10    7   18 o  294.398   2.7795  868.719   11.570  868.601   23.375  868.835   22.911  294.372   3.9703  294.425   3.8908 -0.5334473E-01 5.558914 
1 1 1   10    7   19 o  324.884   3.7028  1058.74   16.335  1054.44   28.035  1064.74   39.143  324.294   4.3225  325.474   6.0133 -1.179565 7.405634 
1 1 1   10    7   20 o   64.694   1.1975   41.181   1.0791   32.886   1.9108   51.944   2.4791   57.333   1.6664   72.055   1.7203 -14.72190 2.395050 
1 1 1   10    7   21 o  260.471   2.4483  678.612   8.9779  705.023   19.209  655.435   16.856  265.192   3.6218  255.751   3.2954 9.441452 4.896611 
1 1 1   10    7   22 o  195.819   2.0300  383.632   5.6148  360.686   10.829  408.342   11.661  189.748   2.8535  201.890   2.8880 -12.14214 4.059927 
1 1 1   10    7   23 o   66.870   1.3519   43.042   1.2289   34.025   2.0244   56.970   3.1273   58.307   1.7360   75.434   2.0729 -17.12674 2.703809 
1 1 1   10    7   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7   25 o  152.418   1.7296  232.617   3.7016  238.611   8.0148  227.472   6.8782  154.210   2.5987  150.626   2.2832 3.584702 3.459211 
1 1 1   10    7   26 o  121.676   1.4688  148.209   2.4963  151.256   5.5265  145.699   4.5527  122.786   2.2505  120.567   1.8880 2.218544 2.937572 
1 1 1   10    7   27 o   77.414   1.3106   59.776   1.4264   50.826   2.6604   70.121   3.0751   71.198   1.8683   83.631   1.8385 -12.43299 2.621166 
1 1 1   10    7   28 o   66.989   1.3159   45.024   1.2465   45.751   2.4852   44.292   2.5006   67.534   1.8400   66.443   1.8818 1.090477 2.631847 
1 1 1   10    7   29 o   11.668   2.8944   0.8635   0.6666  -0.4332   1.2718   2.2917   1.4008   8.4722   3.7574   14.864   4.4037 -6.391719 5.788849 
1 1 1   10    7   30 o  109.272   1.5749  118.468   2.3963  103.505   4.2271  138.053   5.5327  101.460   2.0831  117.084   2.3627 -15.62426 3.149868 
1 1 1   10    7   31 o  118.079   1.5584  140.492   2.6012  144.648   5.1825  136.305   5.2224  119.849   2.1621  116.309   2.2450 3.539673 3.116866 
1 1 1   10    7   32 o   39.144   1.7036   15.547   0.9377   13.677   1.8770   17.415   1.8739   36.756   2.5533   41.532   2.2560 -4.776157 3.407177 
1 1 1   10    7   33 o   13.740   3.4039   1.7416   0.7767   1.2841   1.2687   2.4637   2.0029   11.857   4.2282   15.624   5.3355 -3.766791 6.807753 
1 1 1   10    7   34 o   15.109   3.0685   2.4239   0.6905   1.8248   1.2564   3.1549   1.5329   13.236   4.2187   16.982   4.4571 -3.745880 6.137025 
1 1 1   10    7   35 o   26.300   2.7086   7.4809   0.9343   6.3007   2.1043   8.4234   1.6804   23.976   4.5531   28.624   2.9353 -4.648058 5.417219 
1 1 1   10    7   36 o   18.485   3.5406   3.8930   0.9601   4.5097   1.7971   3.1857   2.0613   20.091   4.5736   16.879   5.4059 3.212200 7.081131 
1 1 1   10    7   37 o   32.832   1.9526   11.159   0.9062   11.517   1.8125   10.801   1.8125   33.377   2.7151   32.287   2.8068 1.090050 3.905154 
1 1 1   10    7   38 o   17.599   2.9144   3.3265   0.8809   0.2458   1.7695   6.3805   1.7541   10.713   4.5983   24.484   3.5822 -13.77049 5.828889 
1 1 1   10    7   39 o   49.035   1.8679   25.033   1.2912   24.398   2.4515   25.740   2.7279   48.462   2.5293   49.609   2.7495 -1.147137 3.735873 
1 1 1   10    7   40 o   33.832   2.3271   12.232   1.0597   11.846   1.7879   12.795   2.6020   33.594   2.6611   34.071   3.8185 -0.4770775 4.654282 
1 1 1   10    7   41 o   18.973   3.6221   4.3922   0.9588   5.3914   2.3777   3.7171   1.6067   20.370   5.6450   17.576   4.5399 2.794571 7.244133 
1 1 1   10    8    0 o  441.589   3.7851  1951.53   23.637  1969.90   47.235  1933.14   47.312  443.670   5.3232  439.507   5.3824 4.163055 7.570113 
1 1 1   10    8    1 o  463.603   3.8693  2139.59   25.232  2358.10   54.841  1953.38   46.734  485.399   5.6491  441.808   5.2890 43.59100 7.738579 
1 1 1   10    8    2 o  232.686   2.1560  538.170   7.0404  590.533   15.523  494.708   12.884  242.976   3.1943  222.396   2.8966 20.58040 4.312081 
1 1 1   10    8    3 o  389.627   3.3591  1514.55   18.423  1599.19   39.595  1440.89   34.456  399.768   4.9522  379.486   4.5398 20.28134 6.718197 
1 1 1   10    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8    6 o  287.445   5.1219   0.0000   0.0000  ?   ?   826.856   29.445  ?   ?   287.445   5.1219      ?      ? 
1 1 1   10    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8    8 o  132.644   1.8444  178.260   3.3885  200.657   6.3836  152.921   7.2223  141.643   2.2534  123.645   2.9206 17.99722 3.688846 
1 1 1   10    8    9 f   27.914   1.2798   7.6727   0.4881   11.247   1.1336   4.9705   0.8571   33.534   1.6902   22.293   1.9223 11.24109 2.559671 
1 1 1   10    8   10 o  321.665   2.9103  1034.17   13.221  992.013   25.445  1079.78   27.522  314.853   4.0408  328.477   4.1893 -13.62402 5.820549 
1 1 1   10    8   11 o  104.701   1.2910  107.962   1.8848   86.910   3.3515  135.014   4.3069   93.218   1.7977  116.185   1.8535 -22.96761 2.582078 
1 1 1   10    8   12 o  228.634   2.2364  514.777   7.0594  590.214   16.773  459.955   12.190  242.855   3.4533  214.413   2.8426 28.44226 4.472760 
1 1 1   10    8   13 o   66.326   1.0272   43.976   0.9497   33.442   1.7818   55.999   2.0337   57.824   1.5407   74.828   1.3589 -17.00389 2.054333 
1 1 1   10    8   14 f  126.713   1.5023  160.739   2.6895  167.937   5.3576  153.483   5.4006  129.564   2.0675  123.861   2.1801 5.703789 3.004583 
1 1 1   10    8   15 o  244.007   2.3178  594.997   7.9826  564.138   15.234  628.967   16.770  237.380   3.2088  250.635   3.3455 -13.25595 4.635596 
1 1 1   10    8   16 o  239.718   2.4507  571.247   8.2444  639.931   18.223  514.501   15.056  252.765   3.6048  226.671   3.3211 26.09364 4.901414 
1 1 1   10    8   17 o  200.317   2.0839  397.406   5.7997  442.368   13.403  363.110   10.224  210.176   3.1885  190.459   2.6839 19.71748 4.167779 
1 1 1   10    8   18 o  273.385   2.5295  748.182   9.7709  777.692   20.198  720.531   18.927  278.595   3.6250  268.175   3.5288 10.41983 5.058977 
1 1 1   10    8   19 o  206.822   2.1721  427.507   6.3395  406.435   12.079  450.782   13.342  201.475   2.9977  212.168   3.1441 -10.69379 4.344143 
1 1 1   10    8   20 o  148.677   1.6568  221.836   3.4308  215.427   7.5540  227.168   6.2853  146.690   2.5748  150.664   2.0859 -3.974121 3.313698 
1 1 1   10    8   21 o  116.644   1.4403  136.378   2.3691  141.886   4.6141  130.566   4.8691  119.073   1.9375  114.215   2.1316 4.857506 2.880542 
1 1 1   10    8   22 o  138.710   1.5366  190.166   2.9653  169.697   5.2285  216.984   6.8506  130.208   2.0078  147.213   2.3268 -17.00487 3.073260 
1 1 1   10    8   23 o   81.417   1.3315   66.161   1.5271   70.183   3.2686   62.635   2.8662   83.729   1.9519   79.105   1.8116 4.624451 2.663051 
1 1 1   10    8   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8   25 o   98.651   1.4199   97.429   1.9768  107.526   4.0950   88.007   3.8216  103.591   1.9765   93.712   2.0390 9.879082 2.839739 
1 1 1   10    8   26 f   90.895   1.3496   82.886   1.7263   81.697   3.6434   83.958   3.2809   90.262   2.0182   91.529   1.7923 -1.267082 2.699164 
1 1 1   10    8   27 o   38.810   1.4408   15.183   0.7840   12.657   1.5452   17.784   1.5913   35.510   2.1758   42.111   1.8894 -6.601696 2.881624 
1 1 1   10    8   28 o   50.830   1.4044   25.312   0.9864   18.859   1.7080   34.133   2.3347   43.347   1.9702   58.312   2.0019 -14.96541 2.808778 
1 1 1   10    8   29 o   56.632   1.3389   32.201   1.0694   32.231   2.2333   32.173   2.0521   56.648   1.9713   56.616   1.8123 0.3200531E-01 2.677748 
1 1 1   10    8   30 o   46.177   1.4235   21.787   0.9008   24.352   1.6497   18.702   1.9845   49.257   1.6745   43.097   2.3024 6.160160 2.846927 
1 1 1   10    8   31 o   25.610   2.0641   6.6213   0.7334   4.8200   1.3517   8.7583   1.6036   21.793   3.1011   29.426   2.7247 -7.632978 4.128112 
1 1 1   10    8   32 o   68.061   1.5151   46.394   1.4452   42.372   2.6266   51.315   3.2133   64.838   2.0255   71.285   2.2538 -6.447975 3.030244 
1 1 1   10    8   33 o   74.399   1.4399   55.706   1.5040   53.195   2.7771   58.672   3.2809   72.619   1.9121   76.179   2.1534 -3.559059 2.879806 
1 1 1   10    8   34 o   9.9539   2.8976   0.2934   0.6758  -0.3072   1.3517   0.8940   1.3517   8.8462   3.9047   11.062   4.2821 -2.215453 5.795114 
1 1 1   10    8   35 o   10.977   3.2528   0.3189   0.8279  -0.2765   1.4285   1.1397   1.9692   9.1175   4.0206   12.836   5.1144 -3.718639 6.505621 
1 1 1   10    8   36 o   66.710   1.5167   45.343   1.4273   49.883   2.9030   40.953   2.8078   70.037   2.0725   63.383   2.2149 6.653130 3.033356 
1 1 1   10    8   37 o   20.173   3.3816   4.4669   0.9240   6.4573   2.3194   3.1488   1.5360   23.677   5.0473   16.669   4.5016 7.008785 6.763101 
1 1 1   10    8   38 o   12.371   3.4882   1.1015   0.9390   0.4147   1.9415   1.7449   1.8186   11.346   4.8415   13.395   5.0230 -2.048967 6.976404 
1 1 1   10    8   39 o   24.988   3.5057   7.3440   1.1950   7.5602   2.4023   7.1301   2.3777   25.404   4.9032   24.572   5.0118 0.8316994 7.011384 
1 1 1   10    8   40 o   13.436   3.6801   1.5649   1.0114   0.3195   1.7756   3.2133   2.3501   10.624   4.5839   16.247   5.7585 -5.623900 7.360186 
1 1 1   10    8   41 o   14.789   3.4624   2.5697   0.8975   1.4561   1.9384   3.5297   1.6712   12.572   5.0492   17.007   4.7390 -4.435023 6.924784 
1 1 1   10    9    0 o  559.193   9.9627  3135.16  111.421  3135.16  111.421  ?   ?   559.193   9.9627  ?   ?       ?      ? 
1 1 1   10    9    1 o  553.906   4.5952  3066.12   35.909  2937.84   68.321  3208.24   75.694  541.733   6.3058  566.078   6.6858 -24.34467 9.190401 
1 1 1   10    9    2 o  192.865   3.8307   0.0000   0.0000  ?   ?   372.114   14.776  ?   ?   192.865   3.8307      ?      ? 
1 1 1   10    9    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    9    8 o  441.180   3.9336  1947.77   24.534  1985.79   50.055  1911.22   48.120  445.396   5.6192  436.963   5.5062 8.433533 7.867204 
1 1 1   10    9    9 o  199.241   2.0083  388.571   5.5322  473.982   13.207  327.002   9.5201  217.673   3.0336  180.808   2.6327 36.86514 4.016637 
1 1 1   10    9   10 o  276.343   2.5668  764.201   10.029  744.317   20.005  784.192   20.112  272.736   3.6674  279.950   3.5921 -7.213745 5.133571 
1 1 1   10    9   11 o  184.885   1.8721  338.674   4.8092  372.427   11.081  312.791   8.4971  192.939   2.8715  176.831   2.4026 16.10899 3.744114 
1 1 1   10    9   12 o  153.880   1.6849  237.170   3.6315  233.149   7.8490  240.633   6.7584  152.660   2.5707  155.100   2.1787 -2.439880 3.369794 
1 1 1   10    9   13 o  244.032   2.3791  594.494   8.1804  627.588   17.461  565.324   15.391  250.397   3.4867  237.667   3.2379 12.72972 4.758247 
1 1 1   10    9   14 o  177.390   1.9863  311.404   4.9168  278.016   8.7583  354.137   11.210  166.680   2.6273  188.100   2.9797 -21.42079 3.972566 
1 1 1   10    9   15 o  138.429   1.5272  192.005   2.9787  197.834   5.7416  185.721   6.1901  140.620   2.0415  136.239   2.2718 4.380676 3.054300 
1 1 1   10    9   16 o  182.789   1.9160  333.230   4.9325  358.536   10.592  311.175   9.2314  189.255   2.7984  176.324   2.6177 12.93132 3.831915 
1 1 1   10    9   17 o  279.838   2.6307  784.381   10.407  767.029   20.386  802.479   21.261  276.683   3.6840  282.994   3.7565 -6.310760 5.261445 
1 1 1   10    9   18 f  152.424   1.6783  231.770   3.5926  243.529   7.8213  221.780   6.6447  155.981   2.5071  148.867   2.2318 7.113800 3.356555 
1 1 1   10    9   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    9   20 o   25.638   2.2530   6.9939   0.7387   8.9579   1.3763   4.7186   1.5944   29.916   2.3002   21.361   3.8747 8.554657 4.505993 
1 1 1   10    9   21 o  122.885   1.4793  151.030   2.5663  148.104   4.9336  154.202   5.3483  121.649   2.0278  124.121   2.1545 -2.472588 2.958691 
1 1 1   10    9   22 o  217.493   2.0644  473.986   6.3474  472.777   12.491  475.235   12.905  217.218   2.8752  217.769   2.9631 -0.5503998 4.128751 
1 1 1   10    9   23 o   77.400   1.4280   59.237   1.5450   50.802   2.7648   69.922   3.5021   71.235   1.9406   83.564   2.0954 -12.32921 2.856019 
1 1 1   10    9   24 o  207.141   2.1373  430.379   6.2457  439.772   13.099  421.819   11.938  209.270   3.1297  205.011   2.9115 4.258499 4.274549 
1 1 1   10    9   25 o   82.692   1.4190   68.483   1.6280   68.914   3.6772   68.140   2.9215   82.906   2.2177   82.478   1.7711 0.4280624 2.838080 
1 1 1   10    9   26 o   75.093   1.3963   56.509   1.4812   60.813   3.0443   52.430   2.8846   77.879   1.9545   72.308   1.9947 5.571014 2.792661 
1 1 1   10    9   27 o   38.250   1.3975   14.738   0.7483   13.879   1.5944   15.498   1.4100   37.184   2.1439   39.316   1.7932 -2.131199 2.794969 
1 1 1   10    9   28 o   20.425   2.2833   4.4432   0.6067   5.3852   1.1090   3.3055   1.3394   23.141   2.3962   17.709   3.8874 5.431520 4.566576 
1 1 1   10    9   29 o   18.167   2.7127   3.7370   0.7515   6.1993   1.3271   0.5222   1.7326   24.797   2.6759   11.536   4.7196 13.26091 5.425457 
1 1 1   10    9   30 o   74.541   1.3369   55.815   1.4061   56.291   2.9338   55.376   2.7003   74.833   1.9602   74.249   1.8184 0.5842285 2.673748 
1 1 1   10    9   31 f  106.450   1.5768  113.992   2.3659  118.991   5.0227  109.541   4.4728  108.620   2.3121  104.279   2.1446 4.340439 3.153590 
1 1 1   10    9   32 o   10.984   3.1611   0.5604   0.7649   0.4700   1.3978   0.6697   1.6896   10.400   4.2443   11.568   4.6858 -1.167776 6.322268 
1 1 1   10    9   33 o   39.909   1.9425   16.311   1.0781   12.386   2.0736   20.561   2.2456   34.817   2.9779   45.001   2.4951 -10.18432 3.884968 
1 1 1   10    9   34 o   15.064   3.4210   2.3087   0.8220   3.3270   1.9139   1.5421   1.4408   17.395   5.1459   12.733   4.5092 4.661920 6.842015 
1 1 1   10    9   35 o   28.792   2.2407   8.5153   0.8543   8.3005   1.4070   8.8474   2.1750   28.519   2.4667   29.065   3.7415 -0.5462112 4.481493 
1 1 1   10    9   36 o   26.176   2.3985   7.1793   0.8863   7.6554   1.7725   6.7031   1.7725   27.086   3.2721   25.266   3.5077 1.819069 4.796949 
1 1 1   10    9   37 o   29.486   2.2317   9.3266   0.8909   6.3683   1.7818   12.285   1.7818   24.469   3.6408   34.502   2.5821 -10.03307 4.463478 
1 1 1   10    9   38 o   37.061   2.2026   14.519   1.1451   16.469   2.2825   12.555   2.2979   39.708   2.8741   34.415   3.3384 5.292828 4.405190 
1 1 1   10    9   39 o   55.062   1.6968   31.319   1.2727   30.806   2.1934   32.029   3.0321   54.819   2.0006   55.306   2.7412 -0.4862518 3.393585 
1 1 1   10    9   40 o   15.131   4.0083   2.5940   1.1552   2.3839   2.2149   2.8232   2.4146   14.684   5.5358   15.579   5.7984 -0.8946991 8.016635 
1 1 1   10    9   41 o   32.549   2.0354   11.290   0.9365   10.896   1.8340   11.701   1.9139   31.976   2.8677   33.121   2.8892 -1.144602 4.070759 
1 1 1   10   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10    5 o  145.989   1.8027  213.167   3.7217  215.184   7.4619  211.160   7.4250  146.678   2.5436  145.300   2.5551 1.378174 3.605327 
1 1 1   10   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10    7 o  321.967   2.8735  1037.18   13.083  1014.21   26.041  1060.35   26.290  318.385   4.0896  325.549   4.0378 -7.163971 5.747062 
1 1 1   10   10    8 o  393.585   3.4750  1550.39   19.323  1550.56   39.659  1550.23   37.684  393.597   5.0381  393.572   4.7875 0.2484131E-01 6.949965 
1 1 1   10   10    9 o  111.142   1.3701  121.854   2.1029  137.165   4.9736  110.638   3.6434  117.106   2.1235  105.178   1.7320 11.92827 2.740298 
1 1 1   10   10   10 o  391.923   3.4171  1536.95   18.908  1565.26   39.337  1510.74   36.409  395.383   4.9745  388.464   4.6863 6.918976 6.834297 
1 1 1   10   10   11 o  175.437   1.7933  307.270   4.4372  293.360   8.4142  322.790   9.3880  171.247   2.4567  179.627   2.6132 -8.380234 3.586693 
1 1 1   10   10   12 o   69.285   1.1737   46.094   1.1087   64.552   2.7894   33.918   1.8401   80.336   1.7361   58.234   1.5799 22.10175 2.347371 
1 1 1   10   10   13 o  144.392   1.5772  207.236   3.1793  194.611   5.7201  223.033   7.1578  139.478   2.0505  149.306   2.3970 -9.828094 3.154418 
1 1 1   10   10   14 o  138.637   1.6386  192.098   3.2085  199.778   6.6755  184.990   6.1778  141.301   2.3621  135.973   2.2717 5.327377 3.277246 
1 1 1   10   10   15 o  133.580   1.4672  177.237   2.7474  215.716   6.0119  144.854   5.0596  146.836   2.0471  120.324   2.1025 26.51241 2.934494 
1 1 1   10   10   16 o  171.900   1.8081  294.973   4.3760  281.819   8.1992  310.029   9.3850  167.808   2.4430  175.993   2.6663 -8.185150 3.616275 
1 1 1   10   10   17 o  157.893   1.7573  249.341   3.9207  257.925   8.0916  241.272   7.6063  160.525   2.5204  155.260   2.4495 5.264694 3.514600 
1 1 1   10   10   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10   19 o  162.803   3.3135   0.0000   0.0000  ?   ?   265.497   10.789  ?   ?   162.803   3.3135      ?      ? 
1 1 1   10   10   20 o  119.157   1.4119  141.968   2.3773  134.080   4.6203  150.328   4.8968  115.751   1.9958  122.563   1.9976 -6.812714 2.823792 
1 1 1   10   10   21 o  202.568   2.0860  411.177   5.9696  406.800   12.217  415.359   11.674  201.504   3.0315  203.633   2.8663 -2.128876 4.172062 
1 1 1   10   10   22 o  101.218   1.3858  101.480   1.9626  116.591   4.4206   89.414   3.5297  107.920   2.0481   94.517   1.8672 13.40316 2.771515 
1 1 1   10   10   23 o   62.231   1.4990   38.199   1.3009   47.856   2.9676   30.662   2.3163   69.127   2.1464   55.335   2.0930 13.79275 2.997965 
1 1 1   10   10   24 o  114.829   1.4875  132.131   2.4154  130.372   4.8384  133.884   4.8230  114.064   2.1209  115.593   2.0862 -1.529663 2.974987 
1 1 1   10   10   25 o   92.956   1.5281   86.212   1.9950   80.572   3.6741   92.913   4.3653   89.658   2.0490   96.254   2.2676 -6.596161 3.056192 
1 1 1   10   10   26 o   48.035   1.3141   23.219   0.8841   18.908   1.7203   27.777   1.8186   43.423   1.9809   52.648   1.7272 -9.225147 2.628126 
1 1 1   10   10   27 f  131.609   1.5321  173.352   2.8377  183.663   6.1133  164.419   5.2961  135.226   2.2604  127.991   2.0689 7.234711 3.064290 
1 1 1   10   10   28 o   33.908   1.5540   11.521   0.7336   11.234   1.3210   11.879   1.6497   33.451   1.9745   34.366   2.4002 -0.9145660 3.107930 
1 1 1   10   10   29 o  122.454   1.6113  151.340   2.7743  160.684   5.3576  141.306   5.7539  126.436   2.1187  118.473   2.4283 7.963898 3.222681 
1 1 1   10   10   30 o  113.017   1.6470  128.718   2.6274  128.004   5.4374  129.386   5.0842  112.683   2.4127  113.352   2.2426 -0.6688461 3.294033 
1 1 1   10   10   31 o   52.941   1.4574   28.189   1.0898   26.490   2.1012   30.020   2.2641   51.288   2.0485   54.594   2.0735 -3.305531 2.914754 
1 1 1   10   10   32 o   37.482   1.4326   14.208   0.7529   14.721   1.4193   13.627   1.6036   38.231   1.8562   36.734   2.1827 1.497509 2.865231 
1 1 1   10   10   33 o   23.064   2.4987   5.6636   0.7599   3.4560   1.4346   8.1500   1.6159   17.875   4.0983   28.253   2.8597 -10.37781 4.997381 
1 1 1   10   10   34 f   14.591   3.5021   2.1688   0.8675   2.4545   1.6742   1.8616   1.8002   15.195   4.8726   13.987   5.0317 1.207469 7.004240 
1 1 1   10   10   35 o   30.395   2.4286   9.7861   1.0122   7.2038   2.0367   12.337   2.0122   26.165   3.8921   34.624   2.9057 -8.458582 4.857112 
1 1 1   10   10   36 o   45.614   1.5128   21.358   0.9652   24.518   1.9077   18.122   1.9538   49.130   1.9415   42.099   2.3205 7.031239 3.025577 
1 1 1   10   10   37 o   66.486   1.5225   45.168   1.4302   46.126   2.9522   44.267   2.7740   67.139   2.1986   65.833   2.1068 1.305267 3.045079 
1 1 1   10   10   38 o   8.1154   2.7705  -2.8116   0.9720  -1.6896   1.9784  -3.8953   1.9108   8.9932   4.2308   7.2375   3.5780 1.755724 5.540926 
1 1 1   10   10   39 o   27.467   3.0464   8.4506   1.1790   8.5094   2.2610   8.3866   2.4637   27.720   4.0783   27.214   4.5266 0.5053577 6.092848 
1 1 1   10   10   40 o   26.639   2.7586   8.0611   0.9611   5.0964   1.8555   11.247   1.9937   20.793   4.5851   32.486   3.0686 -11.69386 5.517183 
1 1 1   10   10   41 o   9.7191   3.0048  -0.4429   0.8635  -2.2333   1.8924   1.0598   1.5882   8.1185   3.9139   11.320   4.5605 -3.201320 6.009665 
1 1 1   10   11    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   11    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   11    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   11    4 o  118.384   2.5236  140.172   5.9750  140.172   5.9750  ?   ?   118.384   2.5236  ?   ?       ?      ? 
1 1 1   10   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   11    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   11    7 o  173.334   1.7051  300.585   4.1671  298.743   8.7091  302.275   7.9903  172.823   2.5197  173.845   2.2981 -1.021973 3.410266 
1 1 1   10   11    8 o  173.763   1.8448  299.844   4.5005  269.703   8.2360  336.156   9.9226  164.206   2.5078  183.320   2.7064 -19.11328 3.689657 
1 1 1   10   11    9 o  476.886   4.0515  2276.86   27.306  2319.28   56.067  2236.59   53.232  481.202   5.8257  472.570   5.6321 8.631775 8.103086 
1 1 1   10   11   10 f  156.050   1.6440  240.961   3.5905  210.244   6.4604  279.389   8.0824  144.978   2.2281  167.122   2.4181 -22.14407 3.288095 
1 1 1   10   11   11 o   99.350   1.8491   98.725   3.6741   98.725   3.6741  ?   ?    99.350   1.8491  ?   ?       ?      ? 
1 1 1   10   11   12 o  229.650   2.2592  527.496   7.2994  532.939   15.563  522.688   13.747  230.755   3.3721  228.545   3.0075 2.209991 4.518468 
1 1 1   10   11   13 o  250.708   2.4222  629.012   8.5843  644.517   17.560  614.182   16.795  253.727   3.4603  247.689   3.3903 6.037384 4.844349 
1 1 1   10   11   14 o  256.326   2.4928  657.161   9.0247  707.886   18.696  609.828   17.446  265.877   3.5159  246.774   3.5348 19.10292 4.985635 
1 1 1   10   11   15 f  154.564   1.7384  239.175   3.7958  223.967   7.5172  254.687   7.6677  149.597   2.5125  159.532   2.4032 -9.935287 3.476759 
1 1 1   10   11   16 o  115.379   1.4672  133.131   2.3912  130.655   4.6295  135.776   4.9459  114.272   2.0257  116.487   2.1230 -2.214645 2.934313 
1 1 1   10   11   17 o  255.218   2.5364  651.489   9.1134  632.411   17.133  673.170   19.470  251.257   3.4094  259.179   3.7562 -7.921906 5.072711 
1 1 1   10   11   18 o   74.281   1.8841   55.241   1.9783   57.668   3.9844   52.848   3.9291   75.902   2.6247   72.659   2.7038 3.243385 3.768208 
1 1 1   10   11   19 o  131.226   1.5135  172.079   2.8031  165.498   5.3545  179.309   5.8829  128.600   2.0818  133.853   2.1975 -5.253174 3.027068 
1 1 1   10   11   20 o  162.700   1.6787  262.252   3.8206  232.139   6.8659  300.033   8.6139  152.288   2.2543  173.113   2.4879 -20.82542 3.357306 
1 1 1   10   11   21 o   97.129   1.4338   93.143   1.9441  110.426   4.4390   79.675   3.4591  105.033   2.1132   89.225   1.9384 15.80838 2.867543 
1 1 1   10   11   22 o  162.467   1.8765  264.793   4.2725  268.910   7.9718  260.038   9.2068  163.855   2.4326  161.080   2.8578 2.774323 3.752957 
1 1 1   10   11   23 o  108.122   1.5921  117.308   2.4284  126.284   4.8415  108.276   4.8722  112.286   2.1559  103.957   2.3434 8.328865 3.184196 
1 1 1   10   11   24 o  152.891   1.6553  234.377   3.5789  236.043   7.1485  232.707   7.1670  153.436   2.3295  152.344   2.3522 1.092087 3.310504 
1 1 1   10   11   25 o   92.796   1.2642   86.275   1.6588   84.581   3.3024   87.985   3.3331   91.880   1.7971   93.712   1.7784 -1.832375 2.528304 
1 1 1   10   11   26 o   24.741   2.6512   7.2109   0.7823   11.213   1.4684   2.6481   1.6742   33.427   2.1965   16.056   4.8261 17.37086 5.302388 
1 1 1   10   11   27 o   65.435   1.2431   42.830   1.1408   41.564   2.1043   44.329   2.4914   64.394   1.6339   66.476   1.8739 -2.082458 2.486205 
1 1 1   10   11   28 o   53.696   1.3095   28.853   0.9896   27.454   1.8493   30.462   2.1289   52.310   1.7677   55.083   1.9324 -2.772861 2.618977 
1 1 1   10   11   29 o   73.260   1.3569   53.782   1.4030   58.411   2.9460   49.573   2.6788   76.261   1.9316   70.259   1.9064 6.002090 2.713870 
1 1 1   10   11   30 o   10.441   3.2969  -0.6485   0.9614  -0.4669   1.6466  -0.9032   2.3101   9.7183   4.2971   11.164   5.0014 -1.445294 6.593861 
1 1 1   10   11   31 o   45.910   1.4681   21.277   0.9501   22.250   1.8493   20.248   1.9538   47.011   1.9669   44.810   2.1801 2.200413 2.936259 
1 1 1   10   11   32 o   41.059   1.7465   17.170   1.0065   15.225   2.0521   19.043   1.9753   38.723   2.6497   43.394   2.2760 -4.670624 3.493004 
1 1 1   10   11   33 o   12.197   3.2479   1.1558   0.7541   0.6205   1.3210   1.8678   1.7572   10.417   4.1746   13.977   4.9768 -3.560019 6.495832 
1 1 1   10   11   34 o   31.632   2.0349   10.348   0.8926   11.219   1.6589   9.3327   1.9323   33.181   2.4997   30.082   3.2117 3.099379 4.069851 
1 1 1   10   11   35 o   9.8266   2.9346   0.2381   0.6888   0.1321   1.2349   0.3717   1.5575   9.1298   3.8774   10.523   4.4059 -1.393505 5.869106 
1 1 1   10   11   36 o   55.347   1.6617   31.353   1.2905   31.396   2.7802   31.316   2.4084   55.290   2.5142   55.404   2.1735 -0.1139908 3.323426 
1 1 1   10   11   37 o   39.568   2.1567   16.432   1.1958   13.971   2.3900   18.896   2.3931   36.457   3.2778   42.678   2.8037 -6.220573 4.313309 
1 1 1   10   11   38 f   16.435   3.7638   2.9756   0.9971   1.6159   1.6896   4.9336   2.4330   12.876   4.8389   19.995   5.7662 -7.118683 7.527507 
1 1 1   10   11   39 o   62.099   1.8056   39.978   1.5557   37.724   2.7556   42.900   3.5727   60.367   2.2824   63.831   2.7986 -3.464397 3.611273 
1 1 1   10   11   40 o   25.370   3.1204   7.6206   1.0384   5.9197   2.3009   9.0194   1.8924   21.818   5.3147   28.923   3.2714 -7.105099 6.240853 
1 1 1   10   11   41 o   41.195   1.7844   17.877   1.0366   19.664   2.1012   16.137   2.0459   43.306   2.4260   39.083   2.6174 4.223133 3.568831 
1 1 1   10   12    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   12    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   12    2 o  520.968   6.2973  2719.58   46.385  2673.33   91.254  2767.39   94.338  516.473   8.8343  525.462   8.9767 -8.988403 12.59467 
1 1 1   10   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   12    5 o  331.521   3.9073  1099.77   18.314  1070.51   36.007  1130.05   37.273  327.036   5.5050  336.006   5.5464 -8.970398 7.814603 
1 1 1   10   12    6 o  107.354   1.4341  115.113   2.1642   96.648   4.1226  135.518   4.5558   98.303   2.0969  116.405   1.9569 -18.10225 2.868155 
1 1 1   10   12    7 o  338.521   2.9909  1145.05   14.280  1108.25   27.153  1185.87   30.121  332.800   4.0795  344.241   4.3750 -11.44070 5.981891 
1 1 1   10   12    8 o  296.375   2.6852  878.781   11.252  865.922   22.143  892.065   22.877  294.172   3.7636  298.577   3.8310 -4.404175 5.370431 
1 1 1   10   12    9 o   71.044   0.9566   50.489   0.9608   51.987   1.9200   48.989   1.9231   72.099   1.3315   69.989   1.3738 2.110168 1.913202 
1 1 1   10   12   10 o  110.153   1.3003  118.056   1.9593  145.173   4.8507   99.680   3.2870  120.473   2.0132   99.832   1.6463 20.64146 2.600604 
1 1 1   10   12   11 o  439.110   3.7106  1931.55   23.035  1912.14   45.294  1951.64   46.876  436.876   5.1838  441.344   5.3105 -4.468353 7.421163 
1 1 1   10   12   12 o  210.482   2.0300  442.679   6.0343  418.403   11.600  468.999   12.577  204.479   2.8364  216.486   2.9048 -12.00705 4.059926 
1 1 1   10   12   13 o   66.902   1.1605   44.541   1.0909   52.728   2.3531   37.466   2.0337   72.604   1.6205   61.201   1.6615 11.40320 2.320914 
1 1 1   10   12   14 o  512.206   4.4133  2634.57   31.954  2757.90   65.120  2515.76   62.739  523.981   6.2140  500.431   6.2685 23.55035 8.826558 
1 1 1   10   12   15 o  194.687   2.0469  378.197   5.6185  420.676   11.922  340.337   10.626  204.991   2.9080  184.383   2.8815 20.60843 4.093869 
1 1 1   10   12   16 o  252.785   3.3699   0.0000   0.0000  ?   ?   640.045   17.037  ?   ?   252.785   3.3699      ?      ? 
1 1 1   10   12   17 o   90.269   1.3069   81.624   1.6653   78.152   3.3915   84.975   3.2717   88.379   1.9187   92.160   1.7750 -3.780846 2.613828 
1 1 1   10   12   18 o  254.038   4.4368   0.0000   0.0000  ?   ?   647.172   22.542  ?   ?   254.038   4.4368      ?      ? 
1 1 1   10   12   19 o  274.066   3.5566   0.0000   0.0000  ?   ?   752.796   19.495  ?   ?   274.066   3.5566      ?      ? 
1 1 1   10   12   20 o  210.182   2.1384  441.451   6.2817  430.448   11.452  454.819   13.913  207.319   2.7620  213.044   3.2653 -5.725372 4.276793 
1 1 1   10   12   21 o  147.785   1.6346  218.199   3.4095  234.206   7.1670  203.673   6.5034  152.942   2.3430  142.629   2.2798 10.31244 3.269172 
1 1 1   10   12   22 o   47.630   1.3251   22.823   0.8816   27.872   1.8186   18.073   1.7111   52.772   1.7231   42.487   2.0137 10.28455 2.650265 
1 1 1   10   12   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   12   24 o   39.489   1.5633   15.639   0.8720   15.400   1.7848   15.867   1.7050   39.192   2.2771   39.787   2.1426 -0.5956802 3.126616 
1 1 1   10   12   25 f   91.640   1.2537   84.013   1.6185   81.540   3.0536   86.802   3.4437   90.216   1.6924   93.065   1.8502 -2.848785 2.507437 
1 1 1   10   12   26 o   41.724   1.2730   17.312   0.7402   16.094   1.3210   18.865   1.6835   40.076   1.6481   43.372   1.9407 -3.295753 2.546071 
1 1 1   10   12   27 o   85.754   1.3455   73.670   1.6295   79.125   3.3915   68.625   3.1365   88.804   1.9095   82.704   1.8962 6.099937 2.691096 
1 1 1   10   12   28 o   35.654   1.9626   12.869   0.9838   14.472   1.9692   11.268   1.9661   37.900   2.5978   33.408   2.9426 4.492847 3.925205 
1 1 1   10   12   29 o   72.172   1.3374   52.338   1.3619   47.257   2.6696   57.631   2.7802   68.585   1.9462   75.759   1.8349 -7.174339 2.674758 
1 1 1   10   12   30 o  113.019   1.4936  128.572   2.3863  128.671   4.6940  128.471   4.8538  113.075   2.0756  112.962   2.1484 0.1131592 2.987273 
1 1 1   10   12   31 o   15.899   3.6894   2.5750   0.9618   2.8201   1.8033   2.2948   2.0613   16.355   5.0274   15.442   5.4010 0.9128675 7.378708 
1 1 1   10   12   32 o  103.427   1.6995  108.345   2.4852  111.083   5.0596  105.701   4.8845  104.704   2.4161  102.150   2.3908 2.554092 3.399087 
1 1 1   10   12   33 o   18.919   3.1015   3.9232   0.8147   4.3254   1.5759   3.4929   1.6865   20.012   4.0789   17.826   4.6734 2.186073 6.203038 
1 1 1   10   12   34 o   74.857   1.5069   56.825   1.5943   56.328   3.1181   57.345   3.2625   74.542   2.0915   75.173   2.1700 -0.6308899 3.013822 
1 1 1   10   12   35 o   17.360   2.9109   3.3332   0.7157   4.2793   1.4408   2.3992   1.4223   19.897   3.7577   14.823   4.4468 5.074400 5.821870 
1 1 1   10   12   36 o   57.921   1.5930   34.306   1.3039   35.260   2.5835   33.334   2.6327   58.765   2.1982   57.078   2.3062 1.686840 3.186041 
1 1 1   10   12   37 o   31.143   2.6081   10.312   1.1195   10.242   1.9845   10.402   2.5682   31.267   3.1735   31.019   4.1397 0.2480030 5.216121 
1 1 1   10   12   38 o   23.031   3.6634   6.3157   1.1671   5.3975   2.2671   7.2899   2.4054   21.132   5.3551   24.931   5.0004 -3.798370 7.326749 
1 1 1   10   12   39 o   29.119   2.4331   9.2048   0.9987   9.6553   1.9538   8.7337   2.0429   29.964   3.2602   28.273   3.6127 1.690878 4.866297 
1 1 1   10   12   40 o   11.608   3.7633  -0.2768   1.2704  -0.4977   2.0183   0.0983   3.4283   10.073   4.5794   13.143   5.9732 -3.069614 7.526636 
1 1 1   10   12   41 o   9.8464   3.1050  -0.2600   0.8938  -1.4131   2.2272   0.5130   1.4930   9.5817   4.5022   10.111   4.2772 -0.5293951 6.210010 
1 1 1   10   13    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   13    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   13    4 o  140.849   2.0267  198.391   4.0297  197.201   7.7752  199.671   8.3650  140.412   2.7687  141.286   2.9603 -0.8742065 4.053318 
1 1 1   10   13    5 o   84.598   1.6541   71.574   2.7986   71.574   2.7986  ?   ?    84.598   1.6541  ?   ?       ?      ? 
1 1 1   10   13    6 o  488.995   4.1176  2393.97   28.473  2352.52   56.426  2436.20   57.474  484.723   5.8205  493.268   5.8258 -8.544800 8.235199 
1 1 1   10   13    7 o  384.170   3.2764  1476.88   17.796  1505.25   36.225  1449.48   34.981  387.793   4.6707  380.547   4.5961 7.245911 6.552821 
1 1 1   10   13    8 o  180.940   1.7579  326.945   4.4905  344.844   9.4065  310.594   8.5924  185.669   2.5331  176.210   2.4381 9.459229 3.515828 
1 1 1   10   13    9 o  168.977   1.6400  285.612   3.9190  286.971   7.8858  284.270   7.7906  169.376   2.3279  168.577   2.3107 0.7984009 3.280004 
1 1 1   10   13   10 o   98.511   1.2239   96.815   1.6943   93.376   3.1488  100.820   3.6680   96.623   1.6294  100.398   1.8267 -3.775085 2.447831 
1 1 1   10   13   11 o  170.380   1.7854  290.451   4.3016  295.658   8.6170  285.260   8.5893  171.906   2.5063  168.854   2.5434 3.051361 3.570784 
1 1 1   10   13   12 o  159.069   1.6928  253.056   3.8063  259.796   7.7998  246.632   7.4342  161.136   2.4203  157.003   2.3675 4.133438 3.385692 
1 1 1   10   13   13 o  103.332   1.4132  106.601   2.0605  112.819   4.3438  100.989   3.9199  106.192   2.0453  100.472   1.9507 5.719688 2.826387 
1 1 1   10   13   14 o   14.333   2.6011   2.0979   0.5690   0.9523   1.1244   3.2717   1.1520   10.881   3.9704   17.784   3.3614 -6.902879 5.202151 
1 1 1   10   13   15 o  153.766   1.6741  235.507   3.6207  255.937   7.8612  218.063   6.7123  159.915   2.4579  147.618   2.2735 12.29713 3.348214 
1 1 1   10   13   16 o  225.857   3.0250   0.0000   0.0000  ?   ?   510.812   13.664  ?   ?   225.857   3.0250      ?      ? 
1 1 1   10   13   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   13   18 o   63.721   2.0417   0.0000   0.0000  ?   ?    40.630   2.6020  ?   ?    63.721   2.0417      ?      ? 
1 1 1   10   13   19 o  120.956   1.5113  146.461   2.5814  147.576   5.0196  145.281   5.3146  121.433   2.0668  120.479   2.2056 0.9544144 3.022664 
1 1 1   10   13   20 o  173.345   1.8041  299.799   4.3948  317.427   9.5508  284.774   8.1408  178.036   2.6823  168.654   2.4135 9.382080 3.608246 
1 1 1   10   13   21 o   69.893   1.2423   47.617   1.1968   65.406   2.8539   34.769   2.0613   80.843   1.7651   58.943   1.7486 21.89995 2.484552 
1 1 1   10   13   22 o  110.905   1.4614  122.853   2.2862  115.645   4.3315  130.910   4.8415  107.472   2.0152  114.338   2.1172 -6.865898 2.922900 
1 1 1   10   13   23 o   10.622   3.1410   0.2307   0.7539   0.4946   1.2227  -0.1935   1.9661   10.050   4.0211   11.193   4.8265 -1.142879 6.282067 
1 1 1   10   13   24 o  139.184   1.6657  193.766   3.2625  203.339   7.0164  185.447   6.0979  142.369   2.4642  135.999   2.2419 6.370071 3.331414 
1 1 1   10   13   25 o   76.787   1.3316   59.074   1.4403   58.457   2.7310   59.763   3.0474   76.373   1.7879   77.202   1.9737 -0.8295135 2.663102 
1 1 1   10   13   26 o   94.966   1.3302   90.247   1.7831   97.413   3.7448   83.733   3.4038   98.555   1.8998   91.378   1.8625 7.176453 2.660485 
1 1 1   10   13   27 o   11.714   3.1681   0.9650   0.7199   1.1459   1.6589   0.8264   1.2718   12.542   4.7723   10.885   4.1679 1.656856 6.336137 
1 1 1   10   13   28 o   17.306   3.2605   3.1700   0.8082   3.1734   1.7664   3.1672   1.4899   17.334   4.8858   17.278   4.3190 0.5632973E-01 6.521080 
1 1 1   10   13   29 o   64.576   1.3253   42.275   1.1646   44.446   2.0459   39.408   2.7034   66.566   1.5368   62.586   2.1597 3.979370 2.650673 
1 1 1   10   13   30 o   44.026   1.6031   19.696   0.9542   20.518   1.6527   18.573   2.2579   45.181   1.8290   42.871   2.6334 2.310970 3.206259 
1 1 1   10   13   31 f   22.236   2.4383   5.0022   0.7594   5.9535   1.6988   4.2332   1.3732   24.117   3.5220   20.356   3.3730 3.761267 4.876662 
1 1 1   10   13   32 o   31.645   1.9548   10.041   0.8419   6.3467   1.4776   14.933   1.9569   24.938   2.9626   38.353   2.5512 -13.41434 3.909644 
1 1 1   10   13   33 o   40.844   1.7611   17.088   1.0060   18.807   1.9354   15.228   2.0951   43.062   2.2472   38.625   2.7121 4.436626 3.522102 
1 1 1   10   13   34 o   37.298   1.9078   14.138   0.9929   13.179   1.7818   15.345   2.2426   35.947   2.4783   38.649   2.9012 -2.702003 3.815628 
1 1 1   10   13   35 o   20.557   3.6606   4.8279   1.0788   3.7233   2.1289   5.9627   2.1873   18.087   5.4432   23.028   4.8961 -4.941364 7.321156 
1 1 1   10   13   36 o   64.838   1.5911   42.979   1.4455   42.784   2.6788   43.208   3.1396   64.790   2.0673   64.885   2.4193 -0.9478760E-01 3.182258 
1 1 1   10   13   37 o   27.256   2.7973   7.9481   1.0679   7.4066   1.9446   8.6077   2.3685   26.358   3.6888   28.154   4.2063 -1.796213 5.594633 
1 1 1   10   13   38 o   8.1800   2.7004  -1.7255   0.7640  -3.2041   1.3517   0.1966   1.7572   5.8583   2.9160   10.502   4.5460 -4.643422 5.400851 
1 1 1   10   13   39 o   36.836   2.1262   14.359   1.1008   16.254   2.4084   12.764   2.0275   38.998   3.0879   34.674   2.9237 4.323433 4.252427 
1 1 1   10   13   40 o   14.143   3.4470   2.3216   0.8589   1.6865   1.8493   2.8723   1.6036   12.882   5.0042   15.404   4.7420 -2.522760 6.894094 
1 1 1   10   13   41 o   23.404   3.6110   6.7371   1.1011   7.7967   2.8508   6.0703   1.7940   24.013   5.9571   22.795   4.0829 1.217499 7.221972 
1 1 1   10   14    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   14    1 o  230.721   3.9272   0.0000   0.0000  ?   ?   532.568   18.122  ?   ?   230.721   3.9272      ?      ? 
1 1 1   10   14    2 o  434.836   3.6901  1892.42   22.690  1889.13   45.681  1895.66   45.085  434.457   5.2572  435.214   5.1796 -0.7561340 7.380137 
1 1 1   10   14    3 o  420.763   3.6442  1768.02   21.614  1855.75   45.923  1690.02   40.833  430.588   5.3326  410.937   4.9683 19.65152 7.288393 
1 1 1   10   14    4 o  395.672   3.4223  1566.44   19.139  1585.52   39.189  1548.23   37.408  398.020   4.9230  393.324   4.7553 4.696411 6.844676 
1 1 1   10   14    5 o  134.589   1.4839  180.685   2.7877  186.357   6.2085  176.062   5.0596  136.499   2.2742  132.679   1.9067 3.819763 2.967733 
1 1 1   10   14    6 o  152.914   1.5190  232.652   3.2559  249.787   7.1946  218.487   5.9474  158.029   2.2764  147.800   2.0120 10.22887 3.038069 
1 1 1   10   14    7 o  467.031   3.8811  2184.37   25.625  2191.95   52.095  2177.02   50.433  467.819   5.5679  466.244   5.4084 1.575134 7.762225 
1 1 1   10   14    8 o  139.483   1.4705  194.817   2.8943  201.056   5.6463  188.255   5.9382  141.778   1.9913  137.188   2.1642 4.590439 2.940926 
1 1 1   10   14    9 o  347.520   3.0205  1206.21   14.809  1133.20   28.121  1287.43   31.285  336.447   4.1791  358.594   4.3622 -22.14682 6.041026 
1 1 1   10   14   10 o  405.016   3.4845  1640.20   19.924  1773.57   41.656  1517.93   38.191  420.765   4.9501  389.268   4.9055 31.49738 6.969011 
1 1 1   10   14   11 o  220.266   2.1793  484.225   6.7591  510.772   14.494  461.027   12.666  225.900   3.2080  214.633   2.9506 11.26698 4.358577 
1 1 1   10   14   12 o  205.321   2.8562  421.936   11.729  421.936   11.729  ?   ?   205.321   2.8562  ?   ?       ?      ? 
1 1 1   10   14   13 o   47.743   1.1551   22.209   0.7568   31.737   1.8063   15.338   1.3025   56.327   1.6034   39.158   1.6632 17.16893 2.310222 
1 1 1   10   14   14 f  431.272   3.8024  1865.89   23.179  1927.28   47.542  1807.49   45.232  438.176   5.4250  424.368   5.3293 13.80804 7.604784 
1 1 1   10   14   15 o  188.753   1.9361  356.321   5.1467  362.993   10.927  350.380   9.7290  190.412   2.8693  187.094   2.6000 3.317963 3.872104 
1 1 1   10   14   16 o   85.755   1.1405   73.133   1.3660   68.969   2.4637   78.314   3.0659   83.034   1.4836   88.475   1.7326 -5.441360 2.280987 
1 1 1   10   14   17 o  207.387   2.2178  429.595   6.4856  456.548   13.766  405.583   12.263  213.514   3.2236  201.260   3.0467 12.25410 4.435507 
1 1 1   10   14   18 o   81.165   1.1858   65.381   1.3508   74.428   2.9860   57.907   2.4668   86.250   1.7310   76.080   1.6212 10.17019 2.371636 
1 1 1   10   14   19 o  126.902   1.4588  161.086   2.6158  164.770   5.3914  157.615   5.0811  128.309   2.1009  125.496   2.0244 2.812897 2.917550 
1 1 1   10   14   20 f  187.139   1.8640  350.650   4.9317  363.823   10.018  337.877   9.7137  190.600   2.6280  183.677   2.6442 6.923721 3.728012 
1 1 1   10   14   21 o  122.358   1.5252  150.348   2.6274  160.868   5.1333  139.318   5.3821  126.765   2.0247  117.951   2.2815 8.813240 3.050381 
1 1 1   10   14   22 o   58.602   1.7284   34.418   1.4281   34.563   2.7371   34.259   2.9860   58.737   2.3300   58.468   2.5535 0.2695961 3.456789 
1 1 1   10   14   23 o  184.917   1.9119  342.470   4.9910  371.070   10.436  316.253   9.5662  192.301   2.7134  177.534   2.6942 14.76694 3.823737 
1 1 1   10   14   24 o   87.136   1.3563   75.647   1.6628   66.758   3.0874   86.022   3.6035   81.623   1.8912   92.649   1.9447 -11.02627 2.712663 
1 1 1   10   14   25 o  101.309   1.4057  102.549   1.9854   99.164   3.5819  106.758   4.4544   99.466   1.8006  103.152   2.1591 -3.685982 2.811416 
1 1 1   10   14   26 o   39.199   1.7683   15.703   0.9452   21.479   1.9753   10.402   1.8125   46.256   2.1352   32.143   2.8194 14.11309 3.536696 
1 1 1   10   14   27 f   51.853   1.3822   27.021   1.0062   32.013   2.0920   22.395   1.9384   56.483   1.8519   47.223   2.0524 9.259682 2.764430 
1 1 1   10   14   28 o   85.843   1.3090   73.842   1.5740   72.287   2.8969   75.691   3.4468   84.881   1.7065   86.805   1.9854 -1.924477 2.617940 
1 1 1   10   14   29 o   44.808   1.2965   20.052   0.8169   23.230   1.7695   17.326   1.5176   48.087   1.8399   41.530   1.8271 6.556881 2.592944 
1 1 1   10   14   30 o   23.573   2.8409   6.1611   0.8669   3.5328   1.8309   8.5248   1.6466   18.137   4.9222   29.010   2.8380 -10.87247 5.681779 
1 1 1   10   14   31 o   23.004   2.8071   5.4961   0.8907   4.8783   1.6435   6.2269   1.9446   21.434   3.9829   24.574   3.9566 -3.139736 5.614135 
1 1 1   10   14   32 f   35.866   2.0802   13.162   1.0518   13.944   2.0644   12.349   2.1443   36.992   2.7903   34.741   3.0861 2.251202 4.160487 
1 1 1   10   14   33 o   60.625   1.5643   37.430   1.3149   38.812   2.3931   35.746   2.9184   61.971   1.9308   59.278   2.4616 2.692410 3.128504 
1 1 1   10   14   34 o   71.091   1.5036   51.257   1.5062   50.387   2.8570   52.227   3.1857   70.502   2.0261   71.680   2.2221 -1.177597 3.007194 
1 1 1   10   14   35 o   38.899   1.7772   15.047   0.9507   11.747   1.6097   19.808   2.3224   33.897   2.3744   43.901   2.6451 -10.00397 3.554456 
1 1 1   10   14   36 o   37.489   2.0212   14.544   1.0671   15.575   2.2917   13.646   1.9968   38.676   2.9627   36.301   2.7503 2.375088 4.042474 
1 1 1   10   14   37 o   13.534   3.6825   0.9372   1.1672   2.9952   1.9692  -2.0582   2.8662   16.152   5.2903   10.915   5.1242 5.236962 7.365095 
1 1 1   10   14   38 o   18.556   3.3069   4.0311   0.8689   3.5789   1.6742   4.5189   1.8063   17.455   4.6934   19.656   4.6598 -2.200846 6.613724 
1 1 1   10   14   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   14   40 o   11.893   3.3658   1.1760   0.8689   1.8647   1.8248   0.5499   1.6589   13.190   5.0093   10.596   4.4967 2.594053 6.731529 
1 1 1   10   15    0 o  371.170   3.1661  1377.93   16.611  1316.60   32.526  1441.94   33.949  362.733   4.4835  379.607   4.4715 -16.87427 6.332187 
1 1 1   10   15    1 o   89.430   1.7141   79.986   3.0659   79.986   3.0659  ?   ?    89.430   1.7141  ?   ?       ?      ? 
1 1 1   10   15    2 o  381.582   3.2436  1449.10   17.392  1584.61   38.034  1334.94   32.044  397.915   4.7792  365.248   4.3866 32.66763 6.487155 
1 1 1   10   15    3 o  209.893   1.9633  440.689   5.8275  443.765   11.618  437.594   11.692  210.628   2.7580  209.158   2.7950 1.470566 3.926679 
1 1 1   10   15    4 o  331.298   2.8843  1098.03   13.511  1072.31   26.570  1124.63   27.488  327.353   4.0583  335.243   4.0997 -7.889526 5.768659 
1 1 1   10   15    5 o  467.766   3.9490  2189.05   26.094  2114.82   50.393  2268.77   54.116  459.561   5.4827  475.971   5.6848 -16.40948 7.897954 
1 1 1   10   15    6 o   76.598   1.0444   58.260   1.1239   51.686   2.0644   66.116   2.4668   71.889   1.4358   81.307   1.5170 -9.417252 2.088722 
1 1 1   10   15    7 o  245.764   2.2429  601.742   7.7446  643.903   16.890  566.037   14.303  253.674   3.3291  237.855   3.0067 15.81856 4.485853 
1 1 1   10   15    8 o  231.924   2.1498  538.059   7.0492  555.519   14.325  521.143   13.879  235.627   3.0397  228.221   3.0408 7.406830 4.299535 
1 1 1   10   15    9 o   65.270   1.0263   41.548   0.9259   31.725   1.5974   55.093   2.2026   56.321   1.4182   74.219   1.4839 -17.89853 2.052572 
1 1 1   10   15   10 o   34.413   1.2405   12.144   0.5814   8.4111   1.1643   15.867   1.1612   28.997   2.0076   39.830   1.4577 -10.83263 2.481007 
1 1 1   10   15   11 o  319.038   2.8795  1019.29   12.987  1037.60   26.502  1001.70   25.467  321.840   4.1173  316.235   4.0266 5.605255 5.758927 
1 1 1   10   15   12 o  134.732   1.5860  181.553   3.0208  188.363   6.1686  175.018   5.9197  137.206   2.2479  132.257   2.2380 4.949188 3.172012 
1 1 1   10   15   13 o  217.174   2.1571  472.383   6.6188  480.940   13.004  463.512   13.480  219.185   2.9664  215.163   3.1325 4.021286 4.314161 
1 1 1   10   15   14 o   61.838   1.1303   38.271   0.9876   36.336   1.9692   40.219   1.9814   60.268   1.6337   63.408   1.5625 -3.139534 2.260560 
1 1 1   10   15   15 o   83.993   1.1781   70.240   1.3926   61.004   2.6051   80.849   2.9921   78.089   1.6680   89.897   1.6642 -11.80874 2.356221 
1 1 1   10   15   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   15   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   15   18 o   66.563   1.1672   44.419   1.0752   59.035   2.3132   31.725   2.0091   76.818   1.5056   56.308   1.7840 20.50990 2.334443 
1 1 1   10   15   19 o   66.628   1.2119   43.418   1.1142   53.004   2.6788   36.591   1.9077   72.780   1.8403   60.475   1.5773 12.30447 2.423753 
1 1 1   10   15   20 o  295.087   2.7144  873.464   11.317  885.236   23.292  862.337   22.014  296.998   3.9212  293.175   3.7544 3.822906 5.428759 
1 1 1   10   15   21 f  126.164   1.5731  158.353   2.7895  178.422   6.1010  141.447   5.1395  133.475   2.2854  118.852   2.1621 14.62283 3.146108 
1 1 1   10   15   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   15   23 o  110.193   1.4459  121.413   2.2489  130.870   4.7247  112.822   4.2916  114.277   2.0672  106.110   2.0222 8.167152 2.891869 
1 1 1   10   15   24 o  137.776   1.5474  189.805   3.0064  205.941   6.3867  175.454   5.6801  143.283   2.2287  132.268   2.1472 11.01532 3.094758 
1 1 1   10   15   25 o   70.159   1.3476   49.216   1.3208   50.888   2.9338   47.846   2.4023   71.224   2.0595   69.094   1.7384 2.129997 2.695153 
1 1 1   10   15   26 o  108.794   1.4595  118.796   2.2443  112.844   4.4206  124.935   4.5588  106.022   2.0848  111.566   2.0431 -5.544243 2.919002 
1 1 1   10   15   27 o   46.788   1.4244   22.065   0.9146   22.564   1.6159   21.415   2.1074   47.428   1.7035   46.147   2.2833 1.280254 2.848777 
1 1 1   10   15   28 o  107.528   1.4989  116.253   2.2786  118.883   4.5404  113.603   4.5742  108.758   2.0874  106.298   2.1516 2.459709 2.997769 
1 1 1   10   15   29 o   54.978   1.5533   30.433   1.2039   34.182   2.4822   26.901   2.3378   58.278   2.1296   51.679   2.2618 6.598858 3.106638 
1 1 1   10   15   30 o   15.413   2.9755   2.1338   0.8230  -0.3564   1.6159   4.7186   1.6773   9.7463   4.2887   21.079   4.1257 -11.33279 5.951021 
1 1 1   10   15   31 o   24.311   2.5817   6.0815   0.8784   6.0334   1.9077   6.1225   1.6282   24.165   3.9472   24.457   3.3286 -0.2914810 5.163371 
1 1 1   10   15   32 o   16.495   3.1916   2.8946   0.8256   4.4390   1.6620   1.3701   1.6404   20.252   4.2398   12.738   4.7718 7.513938 6.383256 
1 1 1   10   15   33 f   75.546   1.4807   57.841   1.5796   56.761   3.2379   58.869   3.0843   74.825   2.1637   76.267   2.0220 -1.442238 2.961421 
1 1 1   10   15   34 o   57.834   1.4408   33.875   1.1742   34.981   2.4914   32.889   2.2211   58.691   2.1225   56.977   1.9491 1.713757 2.881631 
1 1 1   10   15   35 o   19.712   3.0735   4.4701   0.8732   2.3593   1.8954   6.2730   1.6189   14.929   5.1831   24.496   3.3045 -9.567751 6.146906 
1 1 1   10   15   36 o   29.375   1.9569   8.9508   0.8125   9.2529   1.6220   8.6477   1.6282   29.893   2.7131   28.858   2.8210 1.034184 3.913894 
1 1 1   10   15   37 o   8.9518   2.8951  -0.8601   0.8222  -0.2580   1.4039  -1.7111   1.9845   8.9025   3.9481   9.0012   4.2354 -0.9871674E-01 5.790119 
1 1 1   10   15   38 o   12.207   3.3387   1.3572   0.8203   1.2165   1.6896   1.4899   1.5944   12.009   4.7523   12.405   4.6908 -0.3962574 6.677423 
1 1 1   10   15   39 o   24.012   3.3769   6.8140   1.1054   6.5741   2.2579   7.0441   2.1658   23.434   4.9688   24.591   4.5745 -1.157043 6.753843 
1 1 1   10   15   40 o   30.229   2.4466   9.9851   1.0397   9.5877   1.9384   10.445   2.2426   29.730   3.2601   30.728   3.6490 -0.9983215 4.893240 
1 1 1   10   16    0 o  240.814   2.1309  579.882   7.2538  566.734   14.183  593.645   14.847  238.022   2.9794  243.606   3.0473 -5.583694 4.261832 
1 1 1   10   16    1 o  425.979   4.5628  1812.93   25.818  1795.22   42.771  1839.91   65.136  423.493   5.0498  428.465   7.6010 -4.972015 9.125606 
1 1 1   10   16    2 o  163.777   1.6517  268.019   3.8221  254.924   7.4035  281.994   7.9012  159.646   2.3187  167.908   2.3528 -8.262085 3.303381 
1 1 1   10   16    3 o  206.421   1.8752  426.190   5.4738  432.292   11.053  420.203   10.844  207.884   2.6585  204.957   2.6455 2.926865 3.750457 
1 1 1   10   16    4 o  286.927   2.5899  823.790   10.509  826.779   21.105  820.825   20.933  287.445   3.6711  286.409   3.6543 1.035950 5.179846 
1 1 1   10   16    5 o  246.322   2.2325  606.983   7.7757  590.779   15.375  623.563   15.732  242.996   3.1637  249.648   3.1508 -6.651855 4.465028 
1 1 1   10   16    6 o   57.940   1.0025   33.518   0.8195   30.222   1.5729   37.104   1.7111   54.972   1.4306   60.909   1.4046 -5.937675 2.004905 
1 1 1   10   16    7 o  230.744   2.9489  532.712   13.609  532.712   13.609  ?   ?   230.744   2.9489  ?   ?       ?      ? 
1 1 1   10   16    8 o  175.815   1.7450  308.967   4.3353  294.049   8.4173  324.811   8.9395  171.443   2.4548  180.187   2.4806 -8.744232 3.489941 
1 1 1   10   16    9 o   77.177   1.1044   59.304   1.1895   56.795   2.1473   62.420   2.6665   75.356   1.4248   78.997   1.6877 -3.640846 2.208706 
1 1 1   10   16   10 o   99.818   1.2768   97.434   1.7661  126.188   4.1656   76.272   3.0659  112.315   1.8544   87.320   1.7555 24.99432 2.553587 
1 1 1   10   16   11 o   99.852   1.2631   99.695   1.7810   98.359   3.4376  101.130   3.6956   99.160   1.7333  100.545   1.8378 -1.384964 2.526259 
1 1 1   10   16   12 o   25.487   1.6408   6.5279   0.5866   5.4651   1.1551   7.6247   1.1919   23.369   2.4714   27.605   2.1589 -4.236174 3.281542 
1 1 1   10   16   13 o   70.431   1.1286   49.215   1.1150   43.825   2.0306   55.778   2.4730   66.190   1.5339   74.671   1.6559 -8.481087 2.257176 
1 1 1   10   16   14 o  114.714   1.4504  131.372   2.3470  145.880   4.9306  118.192   4.4790  120.745   2.0417  108.683   2.0606 12.06161 2.900791 
1 1 1   10   16   15 o  139.139   1.4632  192.767   2.8664  215.439   6.1809  173.159   5.3453  146.729   2.1062  131.549   2.0317 15.18033 2.926396 
1 1 1   10   16   16 o   81.093   1.7082   65.930   1.9529   59.391   3.8769   72.567   3.9352   77.031   2.5164   85.154   2.3107 -8.122925 3.416356 
1 1 1   10   16   17 o  206.953   2.0346  428.810   5.9532  414.452   11.747  443.563   12.070  203.441   2.8872  210.466   2.8674 -7.025360 4.069129 
1 1 1   10   16   18 o   76.746   1.2040   59.397   1.2916   66.140   2.4914   52.138   2.6819   81.309   1.5321   72.183   1.8577 9.125435 2.407935 
1 1 1   10   16   19 o  102.466   1.3302  104.548   1.9167  114.039   4.1687   96.470   3.5482  106.747   1.9526   98.186   1.8069 8.560814 2.660345 
1 1 1   10   16   20 o   45.504   1.4159   20.624   0.9063   17.722   1.6927   23.968   1.9507   42.076   2.0114   48.932   1.9933 -6.855843 2.831795 
1 1 1   10   16   21 o  187.566   1.9195  352.564   5.0911  358.465   10.310  346.807   10.058  189.114   2.7258  186.017   2.7034 3.097168 3.839063 
1 1 1   10   16   22 o  157.747   1.7586  248.809   3.9120  267.018   8.3067  232.599   7.3943  163.177   2.5453  152.317   2.4273 10.86002 3.517133 
1 1 1   10   16   23 o   16.425   2.8994   2.8004   0.6625   3.1334   1.5114   2.5405   1.1796   17.280   4.3686   15.570   3.8133 1.709785 5.798769 
1 1 1   10   16   24 o  115.299   1.4912  132.656   2.4178  121.943   4.4728  145.259   5.2623  110.272   2.0281  120.326   2.1867 -10.05392 2.982424 
1 1 1   10   16   25 o  108.942   1.4444  119.048   2.2230  118.005   4.3192  120.155   4.5803  108.459   1.9912  109.425   2.0929 -0.9657822 2.888780 
1 1 1   10   16   26 o   35.246   1.4003   12.454   0.6971   11.956   1.3425   12.991   1.4500   34.516   1.9447   35.975   2.0153 -1.458622 2.800540 
1 1 1   10   16   27 o   60.564   1.4147   36.892   1.2018   36.203   2.5774   37.494   2.2518   60.013   2.1474   61.115   1.8422 -1.101780 2.829305 
1 1 1   10   16   28 o   32.839   1.8111   10.848   0.8341   13.145   1.7756   8.8136   1.5729   36.121   2.4579   29.558   2.6607 6.562887 3.622205 
1 1 1   10   16   29 o   69.778   1.1995   48.730   1.1800   44.354   2.2272   53.662   2.5098   66.461   1.6756   73.095   1.7168 -6.634377 2.398967 
1 1 1   10   16   30 o   51.230   1.5712   26.685   1.1258   30.757   2.2272   22.524   2.2764   55.253   2.0155   47.208   2.4110 8.045189 3.142452 
1 1 1   10   16   31 o   37.757   1.6974   14.290   0.8978   12.122   1.6251   16.967   2.0060   34.602   2.3483   40.913   2.4515 -6.311733 3.394771 
1 1 1   10   16   32 o   78.814   1.4644   62.912   1.6297   67.114   3.2686   58.734   3.2502   81.470   2.0060   76.159   2.1338 5.311279 2.928704 
1 1 1   10   16   33 o   56.599   1.6059   32.338   1.2742   29.835   2.3224   35.380   2.8232   54.238   2.1410   58.960   2.3941 -4.722252 3.211777 
1 1 1   10   16   34 o   15.633   3.5057   2.5272   0.9542   3.7816   1.6927   0.9062   2.1873   18.413   4.6039   12.853   5.2881 5.559773 7.011400 
1 1 1   10   16   35 o   18.574   3.1900   3.8276   0.8257   2.9706   1.4838   4.9029   1.8616   16.275   4.4374   20.873   4.5841 -4.597744 6.380023 
1 1 1   10   16   36 o   11.442   3.5182   0.1454   1.0560   0.1536   2.2610   0.1382   1.9814   11.771   5.1270   11.113   4.8193 0.6580639 7.036420 
1 1 1   10   16   37 o   27.799   2.5703   8.3708   0.9936   9.0624   1.8678   7.5848   2.1228   29.260   3.1917   26.339   4.0297 2.920601 5.140575 
1 1 1   10   16   38 f   11.182   3.3359   0.0448   1.0003   1.5944   1.6957  -2.1842   2.4392   12.701   4.8274   9.6622   4.6054 3.038900 6.671786 
1 1 1   10   16   39 f   43.496   2.0393   20.054   1.2128   20.128   2.1228   19.956   2.8293   43.955   2.4147   43.037   3.2870 0.9179764 4.078620 
1 1 1   10   16   40 o   11.613   3.8069  -0.6332   1.3283  -1.6927   2.1166   1.1520   3.5666   9.1274   4.3223   14.100   6.2681 -4.972205 7.613894 
1 1 1   10   17    0 o  392.526   3.2976  1542.36   18.304  1513.27   36.535  1571.57   36.680  388.814   4.6983  396.238   4.6285 -7.424347 6.595215 
1 1 1   10   17    1 o  182.557   1.7059  333.104   4.4011  316.247   8.5647  350.923   9.0532  177.809   2.4084  187.304   2.4167 -9.494766 3.411874 
1 1 1   10   17    2 o  529.987   6.4194  2819.90   48.105  2845.31   97.585  2795.19   94.873  532.321   9.1660  527.653   8.9900 4.667786 12.83887 
1 1 1   10   17    3 o  214.948   1.9643  461.830   5.9659  479.075   12.325  445.652   11.563  218.833   2.8160  211.064   2.7392 7.769241 3.928541 
1 1 1   10   17    4 o   67.287   1.4587   45.281   1.9630   45.281   1.9630  ?   ?    67.287   1.4587  ?   ?       ?      ? 
1 1 1   10   17    5 f  202.224   1.9314  409.138   5.5234  405.028   11.056  413.242   11.038  201.208   2.7474  203.240   2.7154 -2.031204 3.862895 
1 1 1   10   17    6 o  162.669   1.5942  264.300   3.6617  286.774   7.6186  243.502   7.0502  169.317   2.2498  156.020   2.2594 13.29666 3.188483 
1 1 1   10   17    7 o  148.078   1.5977  218.614   3.3357  239.410   7.0963  200.168   6.2945  154.700   2.2936  141.456   2.2249 13.24400 3.195406 
1 1 1   10   17    8 o  154.774   1.6219  236.119   3.4825  209.215   6.0826  272.154   8.1469  144.617   2.1030  164.931   2.4698 -20.31354 3.243841 
1 1 1   10   17    9 o  177.480   1.7007  315.297   4.2662  326.940   8.5156  303.609   8.5494  180.767   2.3554  174.193   2.4540 6.573456 3.401465 
1 1 1   10   17   10 o  160.715   1.5941  255.615   3.5610  233.076   6.2822  285.109   8.2207  152.633   2.0580  168.797   2.4351 -16.16432 3.188220 
1 1 1   10   17   11 o  304.933   2.8699  927.681   12.328  1022.63   26.462  844.870   23.080  319.466   4.1416  290.399   3.9738 29.06696 5.739716 
1 1 1   10   17   12 o  257.734   2.4648  663.193   8.9058  638.601   16.368  692.545   19.535  252.536   3.2406  262.931   3.7148 -10.39482 4.929667 
1 1 1   10   17   13 f  204.915   2.1292  420.464   6.1568  421.331   11.867  419.530   12.795  205.144   2.8924  204.685   3.1255 0.4586945 4.258482 
1 1 1   10   17   14 o  283.731   2.6689  804.070   10.677  884.809   22.690  732.306   20.168  297.132   3.8181  270.329   3.7302 26.80310 5.337842 
1 1 1   10   17   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   17   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   17   17 o  109.815   1.4217  120.670   2.2055  120.266   4.2916  121.098   4.5373  109.628   1.9573  110.003   2.0624 -0.3746033 2.843342 
1 1 1   10   17   18 o   29.457   1.9288   8.8998   0.7767   10.909   1.4930   6.7215   1.6189   33.012   2.2613   25.901   3.1252 7.110542 3.857517 
1 1 1   10   17   19 o  106.384   1.4556  113.239   2.1871  114.828   4.5251  111.753   4.2332  107.104   2.1125  105.665   2.0031 1.438446 2.911186 
1 1 1   10   17   20 o   86.325   1.3367   74.806   1.6251   69.387   3.3239   79.989   3.1795   83.253   1.9963   89.397   1.7783 -6.144203 2.673474 
1 1 1   10   17   21 o   85.594   2.2414   0.0000   0.0000  ?   ?    73.393   3.8369  ?   ?    85.594   2.2414      ?      ? 
1 1 1   10   17   22 o  194.692   1.9769  379.100   5.4249  414.357   11.581  348.033   10.205  203.162   2.8503  186.221   2.7401 16.94086 3.953747 
1 1 1   10   17   23 o  130.270   1.5282  170.147   2.8153  172.785   5.6801  167.556   5.5818  131.270   2.1635  129.270   2.1590 2.000687 3.056474 
1 1 1   10   17   24 o   59.252   1.2005   35.108   1.0025   33.691   1.8924   36.704   2.1320   57.988   1.6317   60.517   1.7615 -2.528435 2.401067 
1 1 1   10   17   25 o  107.586   1.4065  116.133   2.1395  119.872   4.3192  112.463   4.2394  109.304   1.9758  105.867   2.0022 3.436829 2.812925 
1 1 1   10   17   26 o   82.405   1.3376   68.110   1.5580   65.854   3.0382   70.484   3.1979   81.008   1.8752   83.802   1.9080 -2.793869 2.675280 
1 1 1   10   17   27 o   18.162   2.5516   3.5982   0.6457   5.5112   1.2718   1.6251   1.3117   23.377   2.7202   12.947   4.3178 10.43022 5.103240 
1 1 1   10   17   28 o   40.871   1.4602   16.783   0.8425   16.312   1.6159   17.295   1.7603   40.280   2.0058   41.463   2.1227 -1.182602 2.920465 
1 1 1   10   17   29 o   36.369   1.7377   13.195   0.8841   16.076   1.9845   10.881   1.5944   39.903   2.4867   32.836   2.4278 7.066830 3.475312 
1 1 1   10   17   30 o   38.037   1.6057   14.591   0.8626   13.827   1.6589   15.418   1.7971   37.006   2.2414   39.068   2.3000 -2.061531 3.211498 
1 1 1   10   17   31 o   74.086   1.5028   55.471   1.5743   56.817   3.1672   54.141   3.1304   74.985   2.1119   73.188   2.1386 1.796600 3.005619 
1 1 1   10   17   32 o   28.411   2.2315   8.0528   0.8717   10.506   2.1320   6.3560   1.4746   31.916   3.3399   24.906   2.9603 7.010422 4.463005 
1 1 1   10   17   33 o   68.463   1.6548   47.459   1.5949   53.161   3.4437   42.541   2.9706   72.252   2.3831   64.675   2.2966 7.576889 3.309632 
1 1 1   10   17   34 o   18.870   3.2504   3.8409   0.8507   5.6340   2.0521   2.5713   1.4531   22.461   4.7181   15.280   4.4722 7.180561 6.500826 
1 1 1   10   17   35 o   38.134   2.0859   15.224   1.1090   12.368   2.2149   18.088   2.2211   34.386   3.2206   41.882   2.6516 -7.495949 4.171719 
1 1 1   10   17   36 o   33.586   2.0922   11.896   0.9715   14.736   1.9507   9.0778   1.9354   37.792   2.5808   29.379   3.2938 8.413578 4.184474 
1 1 1   10   17   37 o   49.757   1.6403   25.526   1.1506   25.086   2.1903   26.014   2.4238   49.371   2.2182   50.143   2.4169 -0.7718124 3.280562 
1 1 1   10   17   38 f   25.118   2.9198   7.0627   1.0347   6.6509   1.9661   7.5203   2.1842   24.413   4.0266   25.822   4.2293 -1.408609 5.839593 
1 1 1   10   17   39 o   24.076   2.9792   6.6202   0.9889   7.6892   2.1135   5.6801   1.8586   26.137   4.0432   22.014   4.3767 4.122892 5.958441 
1 1 1   10   17   40 o   16.567   3.5342   3.4277   0.9092   2.6941   1.7633   4.2086   1.8770   14.822   5.0062   18.312   4.9900 -3.489904 7.068426 
1 1 1   10   18    0 o  208.813   1.9120  435.203   5.6336  408.554   10.715  464.747   11.879  202.089   2.6511  215.536   2.7558 -13.44693 3.823951 
1 1 1   10   18    1 f  207.867   1.8897  431.348   5.5424  456.634   11.689  408.548   10.540  213.646   2.7356  202.088   2.6078 11.55812 3.779408 
1 1 1   10   18    2 o  134.779   1.4188  182.091   2.6961  168.502   5.4528  195.382   5.3330  129.792   2.1006  139.765   1.9078 -9.972580 2.837662 
1 1 1   10   18    3 o  200.471   2.6503  402.051   10.626  402.051   10.626  ?   ?   200.471   2.6503  ?   ?       ?      ? 
1 1 1   10   18    4 o  184.065   1.7277  338.182   4.4772  325.782   8.4019  352.327   9.5846  180.464   2.3279  187.666   2.5536 -7.201904 3.455430 
1 1 1   10   18    5 o  104.320   1.2691  106.889   1.8414   88.446   3.2287  131.368   4.2854   94.037   1.7167  114.603   1.8697 -20.56607 2.538277 
1 1 1   10   18    6 o  273.942   2.4630  751.219   9.5399  765.078   19.003  737.249   19.157  276.482   3.4366  271.401   3.5293 5.081329 4.926077 
1 1 1   10   18    7 o  431.984   3.5861  1866.32   21.856  1966.31   46.111  1776.23   41.549  442.936   5.2051  421.032   4.9342 21.90472 7.172108 
1 1 1   10   18    8 o  187.650   1.8354  351.747   4.8620  371.208   10.190  333.988   9.2989  192.603   2.6453  182.696   2.5449 9.906357 3.670718 
1 1 1   10   18    9 o  124.672   1.3063  155.189   2.2984  147.308   4.3807  163.888   4.8353  121.349   1.8050  127.994   1.8889 -6.644730 2.612634 
1 1 1   10   18   10 o  185.758   1.8578  341.195   4.8190  394.389   10.973  299.541   8.5924  198.505   2.7640  173.011   2.4832 25.49382 3.715599 
1 1 1   10   18   11 o  131.072   1.4427  171.638   2.6672  177.810   5.6218  166.066   5.0749  133.309   2.1086  128.835   1.9695 4.473099 2.885324 
1 1 1   10   18   12 o  117.932   1.3933  139.280   2.3204  144.387   4.5711  134.016   4.7124  120.132   1.9026  115.733   2.0359 4.398949 2.786518 
1 1 1   10   18   13 o   37.548   1.3080   13.958   0.6863   15.842   1.5544   12.469   1.2288   39.791   1.9532   35.304   1.7403 4.487259 2.616070 
1 1 1   10   18   14 o  283.144   3.8038  797.218   15.055  900.071   34.019  715.570   27.006  299.294   5.6833  266.994   5.0574 32.29980 7.607680 
1 1 1   10   18   15 f  193.845   2.4679  380.983   6.6308  426.280   12.478  329.619   14.150  206.332   3.0239  181.359   3.9010 24.97307 4.935760 
1 1 1   10   18   16 o  129.816   1.5356  167.668   2.7954  155.833   5.1057  181.988   6.1778  124.789   2.0457  134.843   2.2907 -10.05418 3.071220 
1 1 1   10   18   17 o  105.965   1.3559  112.833   2.0201  124.103   3.9782  101.207   4.1042  111.368   1.7861  100.562   2.0406 10.80565 2.711867 
1 1 1   10   18   18 o   33.090   1.7394   11.026   0.8054   13.111   1.6374   9.0071   1.5852   36.190   2.2622   29.990   2.6428 6.200186 3.478754 
1 1 1   10   18   19 o  170.084   1.8242  289.284   4.3813  308.527   9.1484  271.598   8.4081  175.500   2.6064  164.668   2.5530 10.83199 3.648461 
1 1 1   10   18   20 o  154.845   1.7100  240.128   3.7434  244.620   7.6339  235.807   7.3451  156.262   2.4427  153.427   2.3937 2.835373 3.419994 
1 1 1   10   18   21 o   83.921   1.4635   70.600   1.6826   70.883   2.9430   70.223   3.9291   84.139   1.7489   83.703   2.3470 0.4354858 2.926970 
1 1 1   10   18   22 o   56.216   1.1810   31.657   0.9385   30.480   1.8739   32.837   1.8801   55.168   1.6984   57.264   1.6416 -2.095428 2.362046 
1 1 1   10   18   23 o   54.039   1.2048   29.239   0.9202   30.539   1.8893   28.004   1.7940   55.209   1.7110   52.869   1.6967 2.339653 2.409632 
1 1 1   10   18   24 o   71.298   1.2470   50.952   1.2539   56.807   2.5805   45.416   2.4392   75.287   1.7138   67.309   1.8119 7.978920 2.493999 
1 1 1   10   18   25 o   25.813   2.2801   6.7565   0.8268   7.4342   1.6220   6.0518   1.6865   27.157   2.9864   24.470   3.4462 2.687033 4.560112 
1 1 1   10   18   26 o   42.579   1.5698   18.501   0.9246   22.613   1.8309   14.306   1.8678   47.458   1.9290   37.699   2.4772 9.758789 3.139654 
1 1 1   10   18   27 o   87.428   1.2158   76.842   1.4947   79.199   2.8477   74.238   3.1457   88.861   1.6024   85.994   1.8290 2.867058 2.431644 
1 1 1   10   18   28 o   19.767   3.2825   4.2348   0.9108   5.1702   1.7203   3.1826   1.9354   22.158   4.0310   17.377   5.1818 4.780859 6.565067 
1 1 1   10   18   29 o   53.393   1.5064   28.983   1.1141   31.230   2.0552   26.324   2.4330   55.724   1.8441   51.062   2.3824 4.661465 3.012726 
1 1 1   10   18   30 o   68.354   1.4356   47.351   1.3780   52.221   2.7003   42.277   2.8140   72.003   1.8751   64.705   2.1744 7.297638 2.871287 
1 1 1   10   18   31 o   37.139   1.8154   13.983   0.9512   12.798   1.8063   15.302   2.0091   35.487   2.5451   38.792   2.5896 -3.305267 3.630877 
1 1 1   10   18   32 o   52.085   1.5974   28.031   1.1436   32.751   2.1627   22.736   2.4269   56.934   1.8993   47.236   2.5689 9.697544 3.194769 
1 1 1   10   18   33 o   19.154   3.1784   4.0457   0.8418   3.8646   1.5606   4.2578   1.8278   18.757   4.2566   19.550   4.7212 -0.7929707 6.356743 
1 1 1   10   18   34 o   15.148   3.0492   2.4070   0.7483   4.0458   1.5790   0.9308   1.4223   19.108   4.2435   11.189   4.3800 7.918606 6.098455 
1 1 1   10   18   35 o   31.233   1.9761   10.311   0.8458   12.466   1.6282   7.9810   1.7603   34.865   2.3350   27.601   3.1888 7.264051 3.952243 
1 1 1   10   18   36 o   13.018   4.0264   0.2324   1.2742  -0.9308   2.0060   2.2579   3.4929   9.8597   4.5073   16.176   6.6733 -6.315980 8.052897 
1 1 1   10   18   37 o   26.465   2.8844   8.0576   0.9888   5.3053   2.0459   10.632   1.9139   21.188   4.9186   31.743   3.0146 -10.55570 5.768887 
1 1 1   10   18   38 o   17.966   3.5819   3.9736   1.0491   1.9507   2.3040   5.6648   1.9261   13.966   5.5424   21.966   4.5388 -8.000388 7.163737 
1 1 1   10   18   39 o   28.189   2.2905   8.6163   0.9067   8.3589   1.9169   8.8474   1.7203   27.630   3.4689   28.747   2.9922 -1.116510 4.581089 
1 1 1   10   18   40 o   13.833   3.3584   2.1978   0.8570   3.1764   1.5729   1.0260   1.8831   16.031   4.6404   11.635   4.8562 4.396105 6.716887 
1 1 1   10   19    0 o   57.288   0.7713   31.646   0.6048   23.464   1.0138   43.745   1.4991   48.438   1.0465   66.138   1.1333 -17.69966 1.542573 
1 1 1   10   19    1 o  425.902   3.5272  1816.18   21.232  1791.67   41.469  1841.90   43.509  422.969   4.9021  428.836   5.0729 -5.866455 7.054429 
1 1 1   10   19    2 f  240.064   2.1649  576.709   7.3486  582.715   14.595  570.617   14.801  241.325   3.0239  238.803   3.0990 2.521637 4.329875 
1 1 1   10   19    3 o  169.263   1.7021  284.217   4.0237  313.181   9.0900  261.215   7.2192  176.931   2.5688  161.595   2.2337 15.33577 3.404171 
1 1 1   10   19    4 o   93.325   1.0628   86.230   1.3890   75.648   2.5068   99.379   3.1150   86.969   1.4412   99.680   1.5625 -12.71104 2.125642 
1 1 1   10   19    5 o  140.275   1.3958  196.731   2.7654  200.168   5.7262  193.520   5.3483  141.458   2.0240  139.092   1.9226 2.366684 2.791577 
1 1 1   10   19    6 o  322.907   2.7918  1040.15   12.694  1121.44   27.307  969.532   23.722  334.637   4.0801  311.177   3.8117 23.46075 5.583534 
1 1 1   10   19    7 o  130.632   1.3689  170.687   2.5285  172.938   5.1302  168.499   4.9859  131.481   1.9509  129.783   1.9208 1.697662 2.737842 
1 1 1   10   19    8 o   97.524   1.1515   93.288   1.5601   76.201   2.7249  116.174   3.6495   87.282   1.5610  107.767   1.6933 -20.48554 2.302976 
1 1 1   10   19    9 f  187.557   1.8187  351.772   4.8194  341.219   9.3327  363.039   9.9656  184.653   2.5271  190.461   2.6162 -5.807617 3.637385 
1 1 1   10   19   10 o  163.027   1.7341  265.921   3.9974  272.372   8.1131  259.654   7.8797  164.975   2.4589  161.078   2.4459 3.897064 3.468238 
1 1 1   10   19   11 o  143.075   1.5406  202.704   3.0673  184.950   5.4313  225.740   7.0472  135.960   1.9974  150.191   2.3461 -14.23105 3.081171 
1 1 1   10   19   12 o   84.593   1.2107   71.381   1.4442   79.411   3.0536   64.174   2.7402   89.094   1.7137   80.092   1.7107 9.002266 2.421386 
1 1 1   10   19   13 o  143.079   1.6103  203.758   3.2415  234.255   7.0011  177.463   6.0365  152.993   2.2880  133.164   2.2666 19.82985 3.220620 
1 1 1   10   19   14 o  233.003   2.4636  543.969   8.1126  572.070   16.355  516.311   16.097  238.983   3.4219  227.024   3.5453 11.95915 4.927288 
1 1 1   10   19   15 o  198.789   4.0079   0.0000   0.0000  ?   ?   396.168   15.934  ?   ?   198.789   4.0079      ?      ? 
1 1 1   10   19   16 o  160.148   1.7958  257.163   4.0581  276.713   8.1101  237.582   8.1224  166.257   2.4390  154.039   2.6365 12.21747 3.591624 
1 1 1   10   19   17 o  140.714   2.2334   0.0000   0.0000  ?   ?   198.199   6.2853  ?   ?   140.714   2.2334      ?      ? 
1 1 1   10   19   18 o   56.027   1.1334   31.295   0.8936   36.311   1.9046   26.862   1.6835   60.241   1.5808   51.812   1.6246 8.428909 2.266773 
1 1 1   10   19   19 o   50.739   1.3860   25.882   0.9757   26.794   1.7756   24.770   2.1658   51.742   1.7158   49.736   2.1772 2.005451 2.772090 
1 1 1   10   19   20 o   62.755   1.4631   39.403   1.2898   38.882   2.4084   40.004   2.7771   62.315   1.9325   63.196   2.1972 -0.8801804 2.926121 
1 1 1   10   19   21 o   73.583   1.2125   54.397   1.2527   57.139   2.3900   51.376   2.6327   75.546   1.5818   71.620   1.8380 3.925774 2.424929 
1 1 1   10   19   22 o   91.179   1.2579   83.235   1.6211   79.482   3.1672   87.171   3.3208   89.074   1.7779   93.283   1.7800 -4.208954 2.515769 
1 1 1   10   19   23 o  134.532   1.6953  181.165   3.1911  175.245   5.8276  188.329   7.0533  132.153   2.2049  136.912   2.5759 -4.758774 3.390644 
1 1 1   10   19   24 o   76.653   1.4128   58.995   1.5294   60.813   3.0075   57.115   3.1119   77.864   1.9313   75.442   2.0625 2.421188 2.825506 
1 1 1   10   19   25 o   48.627   1.4314   23.525   0.9594   22.158   1.6681   25.375   2.2579   47.002   1.7745   50.252   2.2466 -3.250126 2.862881 
1 1 1   10   19   26 o   55.339   1.4364   30.915   1.1064   32.308   2.0398   29.264   2.4177   56.736   1.7976   53.943   2.2410 2.793797 2.872863 
1 1 1   10   19   27 o   40.560   1.7347   16.598   0.9897   16.976   1.8831   16.180   2.0859   41.066   2.2928   40.054   2.6038 1.011997 3.469411 
1 1 1   10   19   28 o   51.869   1.3466   27.081   0.9855   28.020   1.9231   26.094   2.0214   52.804   1.8209   50.934   1.9843 1.870575 2.693209 
1 1 1   10   19   29 o   39.820   1.5013   16.006   0.8421   18.039   1.7203   14.057   1.6497   42.312   2.0329   37.327   2.2098 4.985504 3.002606 
1 1 1   10   19   30 o   48.365   1.6854   23.770   1.1458   27.070   2.3132   20.530   2.2702   51.740   2.2354   44.991   2.5230 6.749901 3.370825 
1 1 1   10   19   31 o   32.743   2.0295   11.120   0.9176   9.3512   1.9507   12.690   1.7326   30.151   3.2349   35.334   2.4517 -5.183136 4.059010 
1 1 1   10   19   32 o   55.988   1.5930   31.856   1.2583   31.082   2.5958   32.585   2.4422   55.291   2.3474   56.685   2.1542 -1.393955 3.186061 
1 1 1   10   19   33 o   24.608   3.1514   6.6740   1.0532   8.1224   2.0613   5.1610   2.1535   27.839   3.7021   21.376   5.1009 6.463518 6.302782 
1 1 1   10   19   34 o   25.498   2.9504   7.2928   0.9584   8.3435   1.6620   5.8614   2.2641   28.377   2.9283   22.618   5.1230 5.759459 5.900887 
1 1 1   10   19   35 o   16.843   3.8864   3.2657   1.0621   3.1089   2.0675   3.4314   2.1842   16.491   5.4208   17.194   5.5705 -0.7031326 7.772737 
1 1 1   10   19   36 o   38.182   1.9816   15.293   1.0464   16.008   1.9046   14.420   2.3224   39.381   2.4182   36.983   3.1398 2.398037 3.963105 
1 1 1   10   19   37 o   43.458   2.0506   20.029   1.2328   21.335   2.2641   18.469   2.7064   45.307   2.4986   41.610   3.2521 3.696426 4.101135 
1 1 1   10   19   38 o   23.928   3.2365   6.4886   1.0577   4.0550   1.8432   9.7659   2.4822   18.333   4.9223   29.523   4.2037 -11.19001 6.473028 
1 1 1   10   19   39 o   10.818   3.4645  -0.7546   1.1659   0.7127   1.7879  -3.5051   3.3515   11.112   4.6896   10.525   5.1009 0.5874529 6.929072 
1 1 1   10   20    0 o  351.551   3.9886  1228.08   18.075  1281.44   48.657  1196.54   28.757  357.398   6.8072  345.703   4.1592 11.69498 7.977246 
1 1 1   10   20    1 o   37.427   0.7958   13.978   0.4184   14.466   0.9062   13.560   0.7772   38.032   1.1914   36.822   1.0554 1.210152 1.591616 
1 1 1   10   20    2 o   30.928   0.8449   9.5708   0.3684   8.4910   0.7188   10.706   0.7557   29.138   1.2335   32.718   1.1549 -3.580591 1.689778 
1 1 1   10   20    3 o  192.515   1.7643  369.908   4.7896  391.661   10.162  350.515   9.0593  197.853   2.5681  187.178   2.4200 10.67572 3.528667 
1 1 1   10   20    4 o   71.818   1.4779   51.588   2.1228   51.588   2.1228  ?   ?    71.818   1.4779  ?   ?       ?      ? 
1 1 1   10   20    5 o  235.703   2.1849  554.963   7.2447  574.258   15.560  538.153   13.557  239.518   3.2481  231.888   2.9231 7.629868 4.369779 
1 1 1   10   20    6 o  142.493   1.4440  203.110   2.9086  193.825   5.7385  212.653   5.8982  139.190   2.0614  145.795   2.0228 -6.605072 2.888070 
1 1 1   10   20    7 o  157.420   1.5608  246.577   3.4567  274.686   7.5049  222.575   6.4082  165.689   2.2647  149.152   2.1482 16.53789 3.121523 
1 1 1   10   20    8 o  246.874   2.2759  609.902   7.9399  574.083   15.520  647.424   16.257  239.454   3.2407  254.294   3.1965 -14.84012 4.551860 
1 1 1   10   20    9 o   57.130   1.0491   32.529   0.8410   26.622   1.5759   39.288   1.8033   51.589   1.5274   62.672   1.4387 -11.08294 2.098252 
1 1 1   10   20   10 o  166.566   1.7736  277.679   4.1757  277.825   8.1992  277.527   8.5094  166.613   2.4605  166.519   2.5551 0.9468079E-01 3.547220 
1 1 1   10   20   11 o  130.233   1.4645  169.400   2.6923  184.556   5.6248  155.486   5.1640  135.810   2.0708  124.656   2.0713 11.15405 2.928954 
1 1 1   10   20   12 o  160.488   1.7582  257.862   3.9879  270.944   8.0425  244.995   7.9104  164.529   2.4441  156.448   2.5281 8.081955 3.516390 
1 1 1   10   20   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   20   14 o  183.176   3.7902   0.0000   0.0000  ?   ?   336.252   13.885  ?   ?   183.176   3.7902      ?      ? 
1 1 1   10   20   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   20   16 o  187.762   2.1902  352.815   5.8095  368.873   12.045  337.855   11.222  191.880   3.1388  183.645   3.0554 8.235504 4.380302 
1 1 1   10   20   17 o   88.486   1.7862   0.0000   0.0000  ?   ?    78.351   3.1611  ?   ?    88.486   1.7862      ?      ? 
1 1 1   10   20   18 o  194.687   2.0156  379.486   5.5447  395.151   11.455  364.790   10.746  198.573   2.8845  190.801   2.8160 7.771393 4.031106 
1 1 1   10   20   19 o  121.103   1.6132  146.725   2.7588  152.423   5.7477  141.465   5.3053  123.358   2.3297  118.849   2.2320 4.508751 3.226322 
1 1 1   10   20   20 o  122.469   2.4419   0.0000   0.0000  ?   ?   150.359   5.9812  ?   ?   122.469   2.4419      ?      ? 
1 1 1   10   20   21 o   50.862   1.3054   25.904   0.9368   25.654   1.7971   26.176   1.9569   50.609   1.7755   51.115   1.9142 -0.5058670 2.610818 
1 1 1   10   20   22 o  110.147   1.5094  118.646   2.2506  104.635   3.7263  140.016   5.6832  102.183   1.8234  118.110   2.4059 -15.92711 3.018766 
1 1 1   10   20   23 o   67.622   1.3046   45.853   1.2388   54.399   2.5897   38.016   2.3747   73.672   1.7576   61.573   1.9283 12.09904 2.609139 
1 1 1   10   20   24 o   38.870   1.3950   15.235   0.7612   16.595   1.4776   13.790   1.5698   40.678   1.8163   37.062   2.1178 3.615856 2.789971 
1 1 1   10   20   25 o   48.741   1.4857   23.816   1.0206   20.933   1.9476   26.991   2.1443   45.645   2.1335   51.838   2.0682 -6.193054 2.971432 
1 1 1   10   20   26 o  101.693   1.4554  103.764   2.0891   99.708   3.9936  108.214   4.3807   99.625   2.0043  103.762   2.1109 -4.136749 2.910892 
1 1 1   10   20   27 o   46.884   1.3427   22.127   0.8770   22.478   1.6036   21.704   1.9354   47.318   1.6945   46.450   2.0833 0.8683395 2.685385 
1 1 1   10   20   28 o   63.194   1.4720   40.095   1.3119   44.464   2.7709   36.167   2.4914   66.453   2.0849   59.934   2.0784 6.519070 2.943908 
1 1 1   10   20   29 o   60.677   1.4706   37.127   1.2618   37.724   2.5283   36.532   2.5190   61.168   2.0667   60.187   2.0927 0.9803391 2.941144 
1 1 1   10   20   30 o   34.831   2.1671   12.347   1.0503   11.889   1.8831   12.924   2.3747   34.176   2.7550   35.486   3.3459 -1.309586 4.334194 
1 1 1   10   20   31 o   47.809   1.5768   22.442   1.0109   19.394   1.6435   27.313   2.6266   43.822   1.8752   51.796   2.5355 -7.973953 3.153595 
1 1 1   10   20   32 o   22.651   3.2050   5.8652   0.9750   7.6032   1.7572   3.6987   2.1903   27.122   3.2394   18.180   5.5312 8.942081 6.409967 
1 1 1   10   20   33 o   26.532   2.2558   7.1591   0.8288   5.3115   1.4531   9.6123   1.9292   22.620   3.2119   30.445   3.1684 -7.824747 4.511631 
1 1 1   10   20   34 o   36.715   2.0483   14.244   1.0309   17.593   2.0152   10.737   2.1105   41.413   2.4331   32.017   3.2959 9.396160 4.096675 
1 1 1   10   20   35 o   11.134   3.2371   0.6615   0.8157   0.9400   1.4408   0.2980   1.8801   11.172   4.3988   11.096   4.7504 0.7545948E-01 6.474197 
1 1 1   10   20   36 o   14.662   3.1514   2.1512   0.8156   0.2826   1.5176   4.3223   1.7633   10.041   4.2823   19.284   4.6247 -9.243157 6.302816 
1 1 1   10   20   37 o   57.979   1.7334   35.010   1.4198   36.031   2.8017   33.961   2.8785   58.904   2.3782   57.054   2.5226 1.849579 3.466861 
1 1 1   10   20   38 o   17.710   3.5823   3.7568   1.0319   1.6988   1.9814   5.9935   2.1535   13.158   5.1656   22.261   4.9647 -9.103248 7.164602 
1 1 1   10   20   39 o   13.273   3.4212   1.7431   0.8417   0.5407   1.4316   3.4591   2.0429   10.052   4.2170   16.494   5.3884 -6.442261 6.842399 
1 1 1   10   21    0 o   89.268   1.4028   79.867   1.5771   79.162   4.3438   80.268   2.4760   88.951   2.4417   89.585   1.3819 -0.6344757 2.805637 
1 1 1   10   21    1 o  164.284   1.5542  269.851   3.6090  259.304   7.0472  280.922   7.3974  160.996   2.1886  167.572   2.2072 -6.576004 3.108356 
1 1 1   10   21    2 o   11.096   1.6794   1.1973   0.2667   2.1596   0.6451   0.5192   0.4547   14.692   2.1954   7.4997   2.5420 7.192660 3.358848 
1 1 1   10   21    3 o  191.294   1.8322  364.329   4.9227  339.536   9.0624  393.812   10.777  184.211   2.4598  198.376   2.7162 -14.16508 3.664460 
1 1 1   10   21    4 o  137.011   1.4173  187.760   2.7455  184.968   5.3975  190.651   5.5880  135.975   1.9847  138.047   2.0239 -2.072006 2.834691 
1 1 1   10   21    5 o  125.934   1.4457  158.669   2.5731  150.399   5.0811  167.154   5.2132  122.608   2.0721  129.259   2.0166 -6.650719 2.891369 
1 1 1   10   21    6 o  266.270   2.3945  708.245   8.9905  748.683   19.074  672.190   17.007  273.432   3.4879  259.108   3.2818 14.32404 4.789083 
1 1 1   10   21    7 o  142.501   2.1795  203.179   6.2116  203.179   6.2116  ?   ?   142.501   2.1795  ?   ?       ?      ? 
1 1 1   10   21    8 o   63.918   1.0422   40.881   0.9395   45.533   1.9261   36.452   1.8340   67.470   1.4274   60.367   1.5190 7.102615 2.084457 
1 1 1   10   21    9 o  108.062   1.3060  116.533   1.9731  113.538   3.6004  120.164   4.3653  106.534   1.6898  109.590   1.9917 -3.056473 2.611906 
1 1 1   10   21   10 o  101.081   1.3344  102.247   1.9069  100.356   3.8400  104.113   3.7878  100.151   1.9171  102.010   1.8566 -1.859146 2.668721 
1 1 1   10   21   11 o  262.357   2.4919  688.935   9.2375  726.236   19.077  653.918   17.910  269.233   3.5429  255.481   3.5051 13.75127 4.983738 
1 1 1   10   21   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   21   13 o  141.332   3.0267   0.0000   0.0000  ?   ?   200.012   8.5555  ?   ?   141.332   3.0267      ?      ? 
1 1 1   10   21   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   21   15 o   58.383   1.2200   34.189   1.0037   31.129   2.0183   37.217   1.9968   55.776   1.8093   60.991   1.6370 -5.214775 2.439927 
1 1 1   10   21   16 o   72.859   1.2002   53.105   1.2357   52.645   2.4115   53.588   2.5344   72.536   1.6623   73.182   1.7316 -0.6451111 2.400323 
1 1 1   10   21   17 o  182.344   2.8767   0.0000   0.0000  ?   ?   333.152   10.491  ?   ?   182.344   2.8767      ?      ? 
1 1 1   10   21   18 o   85.709   1.2697   73.509   1.5386   72.063   3.0259   75.006   3.1304   84.852   1.7831   86.566   1.8081 -1.714180 2.539389 
1 1 1   10   21   19 o   48.958   2.7766   0.0000   0.0000  ?   ?    24.035   2.7187  ?   ?    48.958   2.7766      ?      ? 
1 1 1   10   21   20 o   80.876   1.3151   65.845   1.4930   74.858   2.9798   56.795   2.9921   86.460   1.7233   75.292   1.9870 11.16787 2.630176 
1 1 1   10   21   21 o   38.554   1.3193   14.678   0.7075   12.856   1.2442   17.080   1.6404   35.826   1.7364   41.283   1.9868 -5.457325 2.638680 
1 1 1   10   21   22 o   35.101   2.2044   11.538   0.8822   10.168   1.2442   14.875   3.0321   31.845   1.9535   38.357   3.9524 -6.511881 4.408832 
1 1 1   10   21   23 o   42.250   1.4889   18.359   0.8511   11.855   1.6589   25.212   1.7480   34.350   2.4147   50.150   1.7427 -15.79993 2.977889 
1 1 1   10   21   24 o  141.650   1.7251  201.784   3.4552  196.273   6.8782  207.348   6.9427  139.699   2.4618  143.601   2.4174 -3.901703 3.450221 
1 1 1   10   21   25 o   15.767   3.3640   2.5707   0.8113   2.4084   1.5606   2.7464   1.6896   15.289   4.6722   16.245   4.8411 -0.9563189 6.727995 
1 1 1   10   21   26 o   40.382   1.6457   16.469   0.9012   16.755   1.5544   16.076   2.1443   40.843   1.9029   39.921   2.6856 0.9220428 3.291432 
1 1 1   10   21   27 o   26.799   2.2145   7.3010   0.8325   8.6415   1.7172   6.0395   1.6159   29.215   2.9390   24.383   3.3135 4.831867 4.429082 
1 1 1   10   21   28 o   73.681   1.2927   54.561   1.3460   57.578   2.7709   51.711   2.6173   75.659   1.8312   71.702   1.8251 3.957207 2.585430 
1 1 1   10   21   29 o   39.010   1.7829   15.467   0.9655   15.848   1.7541   15.001   2.1473   39.605   2.2145   38.415   2.7949 1.190578 3.565875 
1 1 1   10   21   30 o   28.306   2.4872   8.2781   0.9852   8.4388   1.8340   8.0916   2.1289   28.679   3.1975   27.934   3.8106 0.7445621 4.974340 
1 1 1   10   21   31 o   34.370   2.0823   12.105   1.0098   12.184   2.1043   12.033   1.9415   34.445   3.0546   34.295   2.8306 0.1499214 4.164499 
1 1 1   10   21   32 o   12.636   3.3188   1.3315   0.8070   0.6420   1.5299   2.1012   1.7080   10.948   4.4495   14.325   4.9254 -3.377412 6.637604 
1 1 1   10   21   33 o   10.930   3.2516   0.3272   0.8673  -0.2458   1.7787   0.8724   1.6927   10.170   4.4853   11.691   4.7088 -1.521422 6.503179 
1 1 1   10   21   34 o   19.037   3.2381   4.2271   0.9174   5.6986   1.5882   2.2149   2.1719   23.253   3.4150   14.820   5.5026 8.433277 6.476233 
1 1 1   10   21   35 o   14.117   3.9481   1.0439   1.3158   2.9921   2.1780  -1.9292   3.3239   16.252   5.5638   11.981   5.6030 4.271738 7.896233 
1 1 1   10   21   36 o   52.209   2.0101   28.588   1.4634   28.674   2.6788   28.484   3.2256   52.533   2.5496   51.886   3.1083 0.6465836 4.020258 
1 1 1   10   21   37 o   37.179   2.2239   14.844   1.1628   15.609   2.2456   14.024   2.4115   38.339   2.9287   36.019   3.3475 2.319347 4.447833 
1 1 1   10   21   38 o   10.734   3.4603  -0.1035   0.9703   0.0891   1.3947  -0.5437   3.1887   9.2305   4.0234   12.237   5.6310 -3.006280 6.920692 
1 1 1   10   21   39 f   17.856   3.5000   4.0030   0.9151   3.9137   1.8678   4.0888   1.7940   17.590   5.0454   18.121   4.8521 -0.5305939 6.999969 
1 1 1   10   22    0 o  235.053   3.3055  553.659   10.986  538.312   21.701  569.395   22.250  231.753   4.6818  238.352   4.6676 -6.598526 6.611029 
1 1 1   10   22    1 o   84.304   0.9926   71.045   1.1818   65.470   2.3009   76.932   2.4299   80.905   1.4220   87.702   1.3853 -6.796875 1.985253 
1 1 1   10   22    2 o   60.694   0.9221   36.778   0.7875   31.331   1.4991   42.805   1.6589   55.969   1.3393   65.420   1.2679 -9.451069 1.844205 
1 1 1   10   22    3 f  137.473   1.5177  189.526   2.9390  178.830   6.0518  199.625   5.7139  133.689   2.2634  141.257   2.0225 -7.567078 3.035386 
1 1 1   10   22    4 o  105.177   1.2722  109.206   1.8690   93.324   3.3331  129.479   4.2547   96.588   1.7254  113.766   1.8699 -17.17793 2.544362 
1 1 1   10   22    5 o   99.090   1.3294   98.331   1.8588   95.263   3.8185  101.241   3.6219   97.581   1.9566  100.599   1.8002 -3.018669 2.658715 
1 1 1   10   22    6 o   77.289   1.7787   59.760   2.7494   59.760   2.7494  ?   ?    77.289   1.7787  ?   ?       ?      ? 
1 1 1   10   22    7 o   66.653   1.1181   43.685   1.0322   51.207   2.4361   38.154   1.7910   71.546   1.7025   61.761   1.4499 9.785030 2.236228 
1 1 1   10   22    8 o  226.733   2.3164  514.832   7.4271  514.028   14.779  515.644   14.930  226.557   3.2617  226.910   3.2898 -0.3529816 4.632707 
1 1 1   10   22    9 o   62.560   1.1376   38.739   0.9947   44.129   2.2518   34.474   1.7818   66.416   1.6952   58.705   1.5176 7.711285 2.275238 
1 1 1   10   22   10 o  315.210   3.0029  994.146   13.355  1053.53   28.179  940.649   25.387  324.118   4.3471  306.303   4.1441 17.81546 6.005897 
1 1 1   10   22   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   22   12 o   89.739   2.5589   80.606   4.5926   80.606   4.5926  ?   ?    89.739   2.5589  ?   ?       ?      ? 
1 1 1   10   22   13 o   49.250   1.1982   24.315   0.8286   28.600   1.7111   20.291   1.6067   53.468   1.6001   45.033   1.7839 8.434753 2.396361 
1 1 1   10   22   14 o   32.790   2.1360   0.0000   0.0000  ?   ?    10.761   1.4008  ?   ?    32.790   2.1360      ?      ? 
1 1 1   10   22   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   22   17 o  183.874   2.7617   0.0000   0.0000  ?   ?   338.789   10.156  ?   ?   183.874   2.7617      ?      ? 
1 1 1   10   22   18 o  116.438   1.6261  135.514   2.6491  132.403   4.8507  139.257   5.8368  114.985   2.1093  117.891   2.4755 -2.906754 3.252252 
1 1 1   10   22   19 o   73.557   1.2582   53.328   1.2904   66.085   2.9583   43.460   2.2886   81.234   1.8209   65.881   1.7370 15.35336 2.516464 
1 1 1   10   22   20 o  134.098   1.7243  180.334   3.2666  181.890   6.7307  178.867   6.3467  134.649   2.4994  133.546   2.3762 1.102875 3.448669 
1 1 1   10   22   21 o   63.730   1.2957   40.660   1.1618   41.450   2.4822   39.964   2.1842   64.304   1.9300   63.156   1.7292 1.148849 2.591360 
1 1 1   10   22   22 o  113.101   1.4352  128.295   2.2953  131.408   4.6387  125.245   4.5435  114.460   2.0264  111.743   2.0330 2.717163 2.870412 
1 1 1   10   22   23 o   95.370   1.3297   91.556   1.7794   96.240   3.3853   86.366   3.7509   97.973   1.7277   92.767   2.0217 5.206482 2.659350 
1 1 1   10   22   24 o   35.165   1.6625   12.347   0.8077   11.744   1.4162   13.148   1.8801   34.195   2.0708   36.136   2.6014 -1.940548 3.324960 
1 1 1   10   22   25 o  107.080   1.5019  114.448   2.2476  106.451   4.0520  124.410   5.0473  102.947   1.9680  111.212   2.2692 -8.264923 3.003708 
1 1 1   10   22   26 o   80.403   1.3861   64.766   1.5522   62.915   2.7955   67.077   3.4898   79.154   1.7659   81.652   2.1370 -2.498093 2.772177 
1 1 1   10   22   27 o   51.434   1.3262   26.839   0.9447   28.932   1.7418   24.358   2.0644   53.681   1.6224   49.188   2.0985 4.492298 2.652483 
1 1 1   10   22   28 o   61.723   1.5405   38.444   1.3365   38.554   2.5160   38.320   2.8508   61.851   2.0339   61.594   2.3142 0.2575531 3.080939 
1 1 1   10   22   29 o   59.846   1.4647   36.145   1.2334   35.789   2.3255   36.548   2.6266   59.565   1.9521   60.127   2.1842 -0.5627136 2.929365 
1 1 1   10   22   30 o   34.820   1.7990   12.343   0.8844   11.296   1.7326   13.434   1.8063   33.298   2.6017   36.342   2.4852 -3.044243 3.597915 
1 1 1   10   22   31 o   19.030   2.9333   3.9342   0.7662   3.5174   1.4623   4.3930   1.6097   17.954   4.1518   20.106   4.1447 -2.152010 5.866520 
1 1 1   10   22   32 o   35.989   1.9927   13.127   0.9876   11.922   1.7019   14.792   2.3531   34.158   2.4912   37.821   3.1109 -3.663280 3.985466 
1 1 1   10   22   33 o   53.977   1.6645   29.812   1.2345   29.792   2.1719   29.838   2.8600   54.125   2.0064   53.830   2.6566 0.2952919 3.329086 
1 1 1   10   22   34 o   12.721   3.5086   1.3622   0.9122   1.2657   1.8493   1.4561   1.8002   12.589   4.9751   12.853   4.9487 -0.2638321 7.017253 
1 1 1   10   22   35 o   13.471   3.1669   1.4412   0.8854   3.3331   1.5022  -1.2749   2.1565   17.071   4.3789   9.8709   4.5762 7.199613 6.333770 
1 1 1   10   22   36 f   15.545   3.5931   2.8065   0.8936   2.6204   1.5667   3.0536   2.0797   15.035   4.6992   16.056   5.4368 -1.020998 7.186206 
1 1 1   10   22   37 o   32.767   2.5730   11.924   1.1330   13.351   2.0275   10.116   2.5682   35.560   2.8508   29.974   4.2841 5.586721 5.145903 
1 1 1   10   22   38 o   33.086   2.5886   12.071   1.1886   8.9549   2.2149   15.679   2.5651   28.255   3.9195   37.916   3.3826 -9.661455 5.177300 
1 1 1   10   23    0 o  162.105   2.5516  263.450   5.8371  286.491   11.784  240.835   11.566  169.144   3.4835  155.066   3.7294 14.07779 5.103241 
1 1 1   10   23    1 o   43.585   1.4736   19.797   0.6653   17.265   2.2948   20.831   0.9370   41.533   2.7626   45.638   1.0265 -4.105930 2.947175 
1 1 1   10   23    2 o  195.269   1.9372  381.167   5.3418  366.569   10.267  397.000   11.136  191.380   2.6823  199.158   2.7958 -7.778259 3.874385 
1 1 1   10   23    3 o  220.278   2.1248  485.629   6.6176  496.966   13.455  474.657   13.022  222.806   3.0195  217.750   2.9902 5.056030 4.249541 
1 1 1   10   23    4 o  179.249   1.8111  321.429   4.5876  327.337   9.4372  315.841   8.9272  180.849   2.6091  177.650   2.5126 3.198486 3.622249 
1 1 1   10   23    5 o  223.024   2.1458  497.629   6.7535  507.334   14.116  488.727   12.948  225.099   3.1355  220.950   2.9302 4.148819 4.291523 
1 1 1   10   23    6 o  149.922   1.6100  223.706   3.3786  239.585   7.5110  210.724   6.1409  154.724   2.4272  145.120   2.1158 9.604538 3.219958 
1 1 1   10   23    7 o  179.393   1.8886  321.780   4.7775  330.298   10.070  314.090   9.0900  181.643   2.7719  177.144   2.5657 4.498993 3.777101 
1 1 1   10   23    8 o   57.598   1.0949   33.128   0.8901   30.158   1.7080   36.360   1.8586   54.906   1.5554   60.289   1.5414 -5.382504 2.189779 
1 1 1   10   23    9 f   42.012   1.2755   17.535   0.7460   13.167   1.3640   22.810   1.6466   36.276   1.8800   47.749   1.7242 -11.47255 2.550938 
1 1 1   10   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   23   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   23   12 o  166.767   1.9415  279.135   4.5619  307.252   9.1330  251.074   9.1146  175.188   2.6066  158.345   2.8781 16.84279 3.883035 
1 1 1   10   23   13 o   76.696   1.8605   0.0000   0.0000  ?   ?    58.859   2.8539  ?   ?    76.696   1.8605      ?      ? 
1 1 1   10   23   14 o  158.253   2.9953   0.0000   0.0000  ?   ?   250.878   9.4802  ?   ?   158.253   2.9953      ?      ? 
1 1 1   10   23   15 o  247.440   3.6283   0.0000   0.0000  ?   ?   614.016   17.956  ?   ?   247.440   3.6283      ?      ? 
1 1 1   10   23   16 o  205.249   3.2015   0.0000   0.0000  ?   ?   422.381   13.142  ?   ?   205.249   3.2015      ?      ? 
1 1 1   10   23   17 o  162.260   1.9075  263.870   4.3768  266.947   8.7460  260.788   8.7613  163.209   2.6794  161.311   2.7157 1.898605 3.814963 
1 1 1   10   23   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   23   19 o   9.5472   2.8100  -0.0775   0.6655   0.7803   1.1213  -1.3302   1.6374   10.400   3.9334   8.6942   4.0141 1.706019 5.620054 
1 1 1   10   23   20 o   57.653   1.1561   32.884   0.9321   40.022   2.0982   27.178   1.6773   63.213   1.6596   52.093   1.6099 11.11914 2.312171 
1 1 1   10   23   21 o   57.103   1.3075   32.916   1.0438   36.035   1.9968   29.500   2.1873   59.970   1.6648   54.236   2.0164 5.733799 2.614902 
1 1 1   10   23   22 o   36.556   1.3502   13.464   0.6915   14.276   1.3117   12.558   1.4623   37.736   1.7380   35.376   2.0668 2.360470 2.700418 
1 1 1   10   23   23 o   56.558   1.4450   32.032   1.1506   30.646   2.1565   33.617   2.4668   55.260   1.9513   57.856   2.1319 -2.596260 2.890028 
1 1 1   10   23   24 o  147.242   1.7929  218.383   3.7324  211.615   7.4342  225.208   7.4957  144.939   2.5646  149.546   2.5061 -4.607361 3.585801 
1 1 1   10   23   25 o   18.445   2.9999   3.5455   0.7622   2.6604   1.3609   4.6725   1.7326   15.862   4.2163   21.027   4.2686 -5.165014 5.999824 
1 1 1   10   23   26 o   46.267   1.4222   21.492   0.9291   23.018   1.9415   20.091   1.7818   47.837   2.0293   44.696   1.9932 3.140919 2.844419 
1 1 1   10   23   27 o   14.518   3.2234   1.9692   0.7680   3.5174   1.7787   0.7926   1.3517   18.081   4.8267   10.955   4.2736 7.126167 6.446728 
1 1 1   10   23   28 o   45.054   1.6909   21.052   1.0387   26.207   2.0091   15.535   2.1504   50.992   1.9700   39.115   2.7488 11.87686 3.381814 
1 1 1   10   23   29 o   35.683   2.0258   12.920   1.0161   15.194   2.1903   10.952   1.8954   38.604   2.8369   32.762   2.8927 5.842052 4.051667 
1 1 1   10   23   30 o   15.222   3.2438   2.4431   0.7804   3.3546   1.6067   1.5821   1.5176   17.487   4.5507   12.958   4.6240 4.528483 6.487698 
1 1 1   10   23   31 o   42.531   1.9604   18.552   1.1781   17.732   2.3624   19.369   2.3501   41.566   2.8417   43.496   2.7015 -1.930447 3.920860 
1 1 1   10   23   32 o   24.472   2.5990   6.3288   0.8635   8.2913   1.8924   4.6817   1.5882   28.206   3.3546   20.739   3.9706 7.466383 5.197994 
1 1 1   10   23   33 o   23.870   2.5619   6.0348   0.8613   5.8214   1.7879   6.2331   1.6620   23.389   3.8222   24.351   3.4125 -0.9622612 5.123871 
1 1 1   10   23   34 o   14.515   3.5825   2.1547   0.8885   1.4070   1.5329   3.1857   2.1135   12.343   4.6149   16.687   5.4808 -4.344178 7.164961 
1 1 1   10   23   35 o   29.111   2.4346   8.8697   0.9829   6.8659   1.7142   11.563   2.3040   25.374   3.3778   32.849   3.5070 -7.475107 4.869131 
1 1 1   10   23   36 o   15.418   3.9057   2.7555   1.0990   2.1289   2.3040   3.3270   2.1012   14.327   5.5814   16.510   5.4649 -2.183517 7.811342 
1 1 1   10   23   37 o   36.834   2.1168   14.358   1.0960   15.729   2.3900   13.197   2.0244   38.357   3.1155   35.311   2.8666 3.046558 4.233628 
1 1 1   10   23   38 o   29.449   2.5169   9.5702   1.0380   11.403   2.1473   7.8551   2.0091   32.362   3.3176   26.535   3.7858 5.827555 5.033743 
1 1 1   10   24    0 o  240.324   3.6061  579.346   12.254  563.758   24.223  595.307   24.800  237.051   5.1092  243.597   5.0904 -6.545639 7.212207 
1 1 1   10   24    1 o  220.967   2.6286  496.073   7.6829  523.889   12.952  455.510   18.887  228.771   2.8307  213.164   4.4301 15.60718 5.257214 
1 1 1   10   24    2 o  215.262   1.9963  463.788   6.0763  452.084   12.012  475.770   12.297  212.514   2.8261  218.010   2.8203 -5.496277 3.992594 
1 1 1   10   24    3 o   88.203   1.1369   77.457   1.4048   82.440   3.1058   73.341   2.5651   90.779   1.7106   85.627   1.4978 5.152435 2.273722 
1 1 1   10   24    4 o   27.022   1.4865   6.9366   0.3774   18.957   1.1612   1.1489   0.5591   43.535   1.3337   10.509   2.6571 33.02531 2.972977 
1 1 1   10   24    5 o  131.024   1.4278  171.682   2.6435  168.137   5.1364  175.442   5.4467  129.632   1.9811  132.415   2.0567 -2.783356 2.855652 
1 1 1   10   24    6 o  192.528   1.9457  370.437   5.2866  388.626   11.114  353.937   10.082  197.022   2.8206  188.034   2.6810 8.988159 3.891470 
1 1 1   10   24    7 o  134.505   1.5325  180.913   2.9131  189.223   5.9904  173.046   5.6709  137.509   2.1782  131.501   2.1562 6.008362 3.064926 
1 1 1   10   24    8 o  210.135   2.8634  442.561   8.5044  447.016   17.397  438.300   16.638  211.160   4.1193  209.109   3.9783 2.050766 5.726748 
1 1 1   10   24    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   24   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   24   11 o  132.954   1.6022  176.838   2.9810  175.952   5.4927  177.890   6.5188  132.600   2.0712  133.309   2.4450 -0.7097168 3.204326 
1 1 1   10   24   12 o  132.938   1.5629  177.553   2.9211  190.706   5.6709  163.581   6.0242  138.043   2.0540  127.834   2.3563 10.20951 3.125865 
1 1 1   10   24   13 o   47.239   1.2921   22.594   0.8486   27.070   1.6835   18.045   1.7111   52.016   1.6182   42.463   2.0148 9.553455 2.584211 
1 1 1   10   24   14 o  217.361   2.2600  474.274   6.9263  494.742   13.495  452.693   14.229  222.210   3.0366  212.513   3.3479 9.697601 4.519901 
1 1 1   10   24   15 o  169.763   2.7931   0.0000   0.0000  ?   ?   288.755   9.4833  ?   ?   169.763   2.7931      ?      ? 
1 1 1   10   24   16 o   52.708   1.2335   27.708   0.9162   29.998   1.9599   25.697   1.7203   54.745   1.7901   50.671   1.6975 4.073765 2.466960 
1 1 1   10   24   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   24   18 o   23.458   1.9168   5.4824   0.6286   6.8751   1.3793   4.3162   1.1551   26.178   2.6345   20.738   2.7849 5.440239 3.833604 
1 1 1   10   24   19 o  103.261   1.4485  106.777   2.1089  108.881   4.4421  104.875   4.0151  104.219   2.1311  102.302   1.9624 1.916168 2.897011 
1 1 1   10   24   20 o   19.360   2.5922   3.8672   0.6927   3.3700   1.3885   4.3622   1.3824   17.912   3.9805   20.808   3.3218 -2.895926 5.184447 
1 1 1   10   24   21 o   34.936   1.6149   12.300   0.7913   11.545   1.6681   12.982   1.5053   33.900   2.4603   35.971   2.0923 -2.071636 3.229723 
1 1 1   10   24   22 o   11.943   3.2433   0.9468   0.7787   0.5376   1.5483   1.3609   1.5667   11.075   4.4858   12.810   4.6855 -1.735311 6.486647 
1 1 1   10   24   23 o   35.955   1.6966   13.228   0.8406   15.354   1.5913   10.847   1.7818   39.100   2.0349   32.810   2.7152 6.290081 3.393130 
1 1 1   10   24   24 o   61.874   1.2446   38.435   1.0876   37.856   2.2303   38.987   2.1228   61.412   1.8158   62.336   1.7027 -0.9243469 2.489239 
1 1 1   10   24   25 o   73.601   1.4176   54.463   1.4753   56.104   2.9676   52.841   2.9338   74.707   1.9861   72.495   2.0234 2.211815 2.835294 
1 1 1   10   24   26 o   22.003   2.3769   4.9245   0.7396   4.9029   1.4868   4.9459   1.4715   21.952   3.3865   22.054   3.3361 -0.1016464 4.753738 
1 1 1   10   24   27 o   67.336   1.4126   45.688   1.3447   46.654   2.6726   44.710   2.7064   68.061   1.9634   66.611   2.0315 1.450203 2.825267 
1 1 1   10   24   28 o   16.230   3.7267   2.7547   0.9786   2.8416   1.9108   2.6634   2.0060   16.390   5.2003   16.070   5.3396 0.3200111 7.453493 
1 1 1   10   24   29 o   16.788   3.0293   3.0775   0.7214   3.3270   1.3394   2.7863   1.5636   17.554   3.9158   16.022   4.6233 1.532310 6.058678 
1 1 1   10   24   30 o   31.931   2.1050   10.392   0.8954   10.098   1.4838   10.841   2.2579   31.518   2.3539   32.344   3.4905 -0.8261890 4.210021 
1 1 1   10   24   31 f   32.161   2.2137   10.926   0.9717   13.099   1.8432   8.5033   2.0552   35.788   2.5752   28.533   3.6014 7.255062 4.427352 
1 1 1   10   24   32 o   57.989   1.5576   34.296   1.2762   32.259   2.5221   36.382   2.5835   56.226   2.2428   59.753   2.1619 -3.527180 3.115118 
1 1 1   10   24   33 o   73.971   1.6864   56.045   1.7587   53.056   3.3208   59.409   3.7386   71.942   2.3080   76.001   2.4596 -4.059105 3.372895 
1 1 1   10   24   34 o   14.957   3.5055   2.2032   0.9940   3.7233   1.6865   0.0215   2.4207   18.002   4.6520   11.911   5.2452 6.091251 7.010950 
1 1 1   10   24   35 o   14.810   3.6714   2.3349   0.9280   3.6741   2.2764   1.4131   1.5667   17.381   5.6880   12.239   4.6435 5.142267 7.342703 
1 1 1   10   24   36 o   21.350   3.9695   5.8069   1.2199   5.2838   2.5620   6.2822   2.3286   20.121   5.9543   22.579   5.2510 -2.458601 7.938969 
1 1 1   10   24   37 o   23.502   3.4551   6.5408   1.0949   4.8230   1.8985   8.8811   2.5866   19.903   4.8148   27.101   4.9565 -7.198465 6.910123 
1 1 1   10   24   38 o   21.639   3.2984   5.6868   0.9807   5.2132   1.9446   6.1686   1.9784   20.580   4.8067   22.698   4.5183 -2.117846 6.596896 
1 1 1   10   25    0 o   39.562   1.8896   15.296   1.0135   17.937   2.5467   13.551   1.6835   42.326   3.0084   36.798   2.2874 5.528431 3.779253 
1 1 1   10   25    1 o  193.790   3.2025  375.347   8.7454  404.155   18.699  350.036   16.429  200.736   4.6577  186.843   4.3965 13.89244 6.404915 
1 1 1   10   25    2 o  182.358   1.7732  332.823   4.5718  331.868   9.0163  333.806   9.2744  182.094   2.4757  182.621   2.5392 -0.5269623 3.546398 
1 1 1   10   25    3 o  173.888   1.7444  301.874   4.2770  285.622   8.0824  320.139   9.0839  168.934   2.3922  178.842   2.5396 -9.907379 3.488885 
1 1 1   10   25    4 f   25.504   1.1189   6.5083   0.4031   6.0764   0.7956   6.9519   0.8172   24.646   1.6142   26.362   1.5499 -1.716200 2.237781 
1 1 1   10   25    5 o   88.885   1.1529   78.345   1.4375   90.157   3.1887   68.650   2.6173   94.931   1.6795   82.840   1.5798 12.09119 2.305727 
1 1 1   10   25    6 o  211.188   2.0532  444.958   6.1053  477.324   13.133  416.839   11.409  218.329   3.0076  204.046   2.7958 14.28239 4.106327 
1 1 1   10   25    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   25    8 o  179.529   1.9469  321.878   4.9305  342.700   10.429  303.209   9.3512  185.018   2.8185  174.041   2.6865 10.97745 3.893725 
1 1 1   10   25    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   25   10 o  198.848   2.0225  395.580   5.6827  414.932   11.741  377.429   11.013  203.555   2.8840  194.142   2.8364 9.412292 4.045066 
1 1 1   10   25   11 o  127.601   1.4977  162.948   2.6978  162.782   5.2132  163.126   5.5910  127.537   2.0438  127.664   2.1897 -0.1274338 2.995339 
1 1 1   10   25   12 o  130.640   1.5693  170.611   2.8850  167.092   5.4221  174.612   6.1655  129.209   2.0982  132.071   2.3342 -2.862244 3.138574 
1 1 1   10   25   13 o   14.161   2.6661   2.0043   0.5774   0.9400   1.0844   3.2164   1.2349   10.738   3.9010   17.584   3.6350 -6.846738 5.332112 
1 1 1   10   25   14 o   66.366   1.2319   43.753   1.1451   40.111   2.0767   48.230   2.5528   63.312   1.6400   69.419   1.8387 -6.106907 2.463834 
1 1 1   10   25   15 o  280.722   2.7386  791.398   10.872  781.783   21.698  801.054   21.790  279.008   3.8883  282.435   3.8575 -3.427307 5.477149 
1 1 1   10   25   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   25   17 o   10.420   2.5205  -0.0093   0.6314  -2.9430   1.5421   2.0244   1.0691   6.8916   3.3683   13.948   3.7504 -7.056287 5.040926 
1 1 1   10   25   18 o   97.768   1.3080   95.700   1.8022   94.627   3.4253   96.891   3.8031   97.198   1.7620   98.338   1.9337 -1.139824 2.616077 
1 1 1   10   25   19 o   78.893   1.2347   62.392   1.3762   65.861   2.7648   58.955   2.7402   81.080   1.7050   76.705   1.7862 4.375397 2.469310 
1 1 1   10   25   20 o   69.547   1.1880   48.380   1.1640   55.179   2.4422   42.188   2.2241   74.210   1.6455   64.883   1.7140 9.326866 2.375978 
1 1 1   10   25   21 o   88.750   1.2279   79.093   1.5357   81.856   2.9676   76.130   3.1826   90.371   1.6419   87.129   1.8264 3.241821 2.455870 
1 1 1   10   25   22 o   36.104   1.5627   12.927   0.7582   12.202   1.2595   14.024   1.9046   34.876   1.8057   37.331   2.5510 -2.454613 3.125404 
1 1 1   10   25   23 o   14.546   3.0183   2.1225   0.7206   0.7772   1.6681   3.1457   1.2687   11.824   4.7086   17.267   3.7777 -5.442487 6.036675 
1 1 1   10   25   24 o   17.789   3.1098   3.2144   0.8945   5.4651   1.7633   0.8970   1.8155   23.176   3.8042   12.402   4.9206 10.77391 6.219617 
1 1 1   10   25   25 o   78.847   1.4164   62.817   1.5504   65.329   2.8324   59.778   3.4253   80.649   1.7560   77.045   2.2229 3.604271 2.832824 
1 1 1   10   25   26 o   72.152   1.4707   52.153   1.4931   58.202   3.2379   46.977   2.7709   76.000   2.1302   68.303   2.0284 7.696854 2.941453 
1 1 1   10   25   27 o   56.136   1.4476   32.009   1.1231   33.835   2.0429   29.780   2.4945   57.987   1.7615   54.284   2.2976 3.703518 2.895143 
1 1 1   10   25   28 o   72.796   1.4279   53.451   1.4654   60.251   3.0505   47.164   2.8201   77.262   1.9741   68.329   2.0636 8.933090 2.855806 
1 1 1   10   25   29 o   55.511   1.6138   31.103   1.2562   29.126   2.2979   33.488   2.7709   53.623   2.1426   57.400   2.4137 -3.777142 3.227508 
1 1 1   10   25   30 o   27.042   2.3929   7.7057   0.8787   8.5217   1.5790   6.6816   1.9814   28.849   2.7367   25.235   3.9260 3.614046 4.785717 
1 1 1   10   25   31 o   34.919   1.8819   12.508   0.9292   12.168   1.8432   12.853   1.8739   34.436   2.6762   35.402   2.6466 -0.9660149 3.763877 
1 1 1   10   25   32 o   38.708   2.0776   15.328   1.1231   12.475   2.0091   18.945   2.5467   34.700   2.8949   42.717   2.9809 -8.016418 4.155293 
1 1 1   10   25   33 o   24.356   2.6935   6.4906   0.8674   6.9919   1.5483   5.8522   1.9722   25.895   2.9896   22.818   4.4813 3.076744 5.387007 
1 1 1   10   25   34 o   36.864   2.0179   14.178   1.0499   13.007   2.0060   15.464   2.2026   35.276   2.8433   38.453   2.8641 -3.176365 4.035744 
1 1 1   10   25   35 o   25.043   3.0844   6.8766   1.0429   5.2715   1.7603   9.2098   2.5590   21.494   4.2458   28.591   4.4752 -7.096363 6.168773 
1 1 1   10   25   36 o   43.194   1.9461   19.660   1.1845   20.797   2.3194   18.472   2.4207   44.587   2.6009   41.800   2.8956 2.786804 3.892210 
1 1 1   10   25   37 o   20.622   3.0071   4.9902   0.8664   6.6662   1.7818   3.4038   1.6865   24.570   3.6258   16.673   4.7983 7.897301 6.014217 
1 1 1   10   26    0 o  129.363   2.5769  167.768   4.7094  171.513   9.2559  163.888   9.5877  130.841   3.5371  127.885   3.7486 2.955963 5.153889 
1 1 1   10   26    1 o   39.110   2.2800   15.306   1.2516   18.324   2.6388   12.583   2.3808   42.777   3.0844   35.443   3.3587 7.334160 4.560098 
1 1 1   10   26    2 f   58.049   1.4550   32.699   0.7776   31.768   1.0168   35.727   3.3055   56.359   0.9021   59.738   2.7666 -3.378674 2.909999 
1 1 1   10   26    3 o  155.189   2.2260  241.017   6.9089  241.017   6.9089  ?   ?   155.189   2.2260  ?   ?       ?      ? 
1 1 1   10   26    4 o  119.244   2.4152  142.316   5.7600  142.316   5.7600  ?   ?   119.244   2.4152  ?   ?       ?      ? 
1 1 1   10   26    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   26    6 o  131.745   1.6226  173.531   3.0203  180.864   6.2484  166.671   5.8460  134.434   2.3240  129.055   2.2649 5.379913 3.245118 
1 1 1   10   26    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   26    8 o  317.456   2.8527  1008.62   12.787  1081.94   26.714  941.306   24.527  328.496   4.0661  306.415   4.0022 22.08051 5.705357 
1 1 1   10   26    9 o  156.339   1.6775  243.880   3.6982  266.035   7.8582  224.185   6.9857  163.022   2.4102  149.656   2.3339 13.36603 3.354999 
1 1 1   10   26   10 o  127.412   1.4663  161.913   2.6306  152.291   4.9183  172.978   5.6555  123.360   1.9935  131.464   2.1510 -8.103752 2.932676 
1 1 1   10   26   11 o  161.712   1.7547  261.525   4.0018  255.117   7.6186  268.615   8.4296  159.635   2.3862  163.789   2.5733 -4.153931 3.509417 
1 1 1   10   26   12 o  193.222   2.0302  374.378   5.5387  388.215   10.890  360.056   11.271  196.871   2.7658  189.573   2.9728 7.298050 4.060440 
1 1 1   10   26   13 o   51.051   1.1975   26.026   0.8601   30.361   1.8155   22.125   1.6343   55.082   1.6480   47.019   1.7379 8.062763 2.395067 
1 1 1   10   26   14 o  115.659   1.5341  133.889   2.5068  131.755   4.8660  136.157   5.1702  114.712   2.1210  116.606   2.2169 -1.893837 3.068121 
1 1 1   10   26   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   26   16 f   37.511   1.2715   14.020   0.6707   12.952   1.2411   15.277   1.4592   35.965   1.7254   39.057   1.8680 -3.091373 2.542947 
1 1 1   10   26   17 o   69.795   1.2541   48.669   1.2329   46.501   2.3163   51.136   2.6358   68.142   1.6996   71.449   1.8445 -3.306625 2.508170 
1 1 1   10   26   18 o   63.003   1.3115   39.912   1.1551   41.444   2.1535   38.139   2.4914   64.324   1.6739   61.683   2.0195 2.641613 2.623070 
1 1 1   10   26   19 o   74.789   1.2965   56.115   1.3679   57.348   2.6511   54.801   2.8262   75.646   1.7523   73.932   1.9114 1.713974 2.593070 
1 1 1   10   26   20 o  158.006   1.8051  251.175   4.0251  257.310   7.8336  244.691   8.2790  160.025   2.4476  155.986   2.6538 4.038925 3.610161 
1 1 1   10   26   21 o   23.803   2.5846   5.9377   0.8198   4.0458   1.6036   7.9165   1.6773   19.585   4.2147   28.021   2.9929 -8.436666 5.169293 
1 1 1   10   26   22 f   25.750   2.2483   7.0746   0.7461   4.8169   1.5882   9.0747   1.4070   21.463   3.8385   30.036   2.3421 -8.572777 4.496599 
1 1 1   10   26   23 o   53.782   1.3586   28.891   1.0079   27.857   1.7664   30.265   2.3470   52.695   1.6761   54.870   2.1387 -2.175404 2.717203 
1 1 1   10   26   24 o   13.959   3.2906   1.8716   0.7444   1.5053   1.2933   2.3685   1.7541   12.578   4.2874   15.339   4.9931 -2.761020 6.581246 
1 1 1   10   26   25 f   73.767   1.4220   54.751   1.4821   54.798   3.0382   54.706   2.8938   73.787   2.0588   73.746   1.9620 0.4022980E-01 2.843948 
1 1 1   10   26   26 o   61.470   1.3991   37.698   1.1915   35.055   2.0920   41.195   2.7679   59.034   1.7719   63.905   2.1656 -4.870571 2.798111 
1 1 1   10   26   27 o   35.800   1.9486   13.011   0.9845   13.701   2.0705   12.386   1.8770   36.688   2.8218   34.912   2.6882 1.776402 3.897272 
1 1 1   10   26   28 o   25.281   2.0909   6.3981   0.7249   4.3315   1.2595   9.2006   1.7080   20.554   3.0639   30.008   2.8460 -9.453028 4.181739 
1 1 1   10   26   29 o   35.208   2.2458   12.798   1.1074   13.246   2.0797   12.288   2.3685   35.956   2.8921   34.460   3.4366 1.495415 4.491584 
1 1 1   10   26   30 o   56.787   1.5056   32.748   1.2088   33.257   2.4023   32.231   2.4330   57.244   2.0983   56.330   2.1596 0.9144859 3.011114 
1 1 1   10   26   31 o   33.173   2.3331   11.501   1.0862   11.846   2.0552   11.114   2.3040   33.805   3.0397   32.541   3.5401 1.263779 4.666116 
1 1 1   10   26   32 o   22.844   2.7820   5.7098   0.8457   6.0119   1.5022   5.3207   1.9354   23.987   3.1313   21.701   4.5993 2.286095 5.564072 
1 1 1   10   26   33 o   70.833   1.5948   51.406   1.5973   51.370   3.1611   51.444   3.2287   70.825   2.2316   70.840   2.2788 -0.1519775E-01 3.189540 
1 1 1   10   26   34 o   20.245   3.5340   4.8593   0.9830   4.9582   1.6742   4.7186   2.3808   20.951   4.1431   19.539   5.7264 1.411289 7.068030 
1 1 1   10   26   35 o   12.070   3.5408   0.7355   1.0388   1.7234   1.7172  -0.7772   2.6296   12.942   4.8755   11.197   5.1361 1.745502 7.081641 
1 1 1   10   26   36 o   17.294   3.9272   3.6265   1.0778   2.3501   1.8493   5.4098   2.5835   14.287   5.1038   20.301   5.9703 -6.014007 7.854489 
1 1 1   10   26   37 o   35.794   2.5141   14.148   1.2694   14.982   2.5129   13.296   2.5651   37.009   3.3949   34.578   3.7092 2.431293 5.028275 
1 1 1   10   27    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   27    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   27    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   27    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   27    4 o  126.596   1.5696  160.379   2.8059  173.949   5.7293  147.355   5.4989  131.846   2.1727  121.346   2.2658 10.50002 3.139188 
1 1 1   10   27    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   27    6 o   52.770   1.2206   27.280   0.8911   20.119   1.5575   36.858   2.0828   44.843   1.7366   60.697   1.7158 -15.85357 2.441243 
1 1 1   10   27    7 o  126.844   1.4754  161.011   2.6465  162.911   5.3146  159.126   5.2715  127.589   2.0827  126.098   2.0903 1.491112 2.950720 
1 1 1   10   27    8 o  163.917   1.7438  268.716   4.0379  287.809   8.3405  250.798   7.8274  169.556   2.4595  158.278   2.4727 11.27815 3.487607 
1 1 1   10   27    9 f  152.809   1.6449  232.788   3.5416  259.691   7.5755  209.169   6.6509  161.065   2.3517  144.554   2.3005 16.51062 3.289792 
1 1 1   10   27   10 o  186.333   2.0066  347.651   5.2849  353.409   10.816  342.150   10.334  187.837   2.8792  184.829   2.7956 3.007568 4.013146 
1 1 1   10   27   11 o  180.814   1.9536  327.409   4.9947  335.567   10.144  319.497   9.8396  183.032   2.7710  178.597   2.7547 4.434509 3.907298 
1 1 1   10   27   12 o   91.762   1.3649   84.287   1.7709   85.097   3.5174   83.466   3.5666   92.207   1.9074   91.317   1.9529 0.8900299 2.729788 
1 1 1   10   27   13 o   44.497   1.3502   19.825   0.8494   20.214   1.6865   19.430   1.7111   44.937   1.8765   44.057   1.9419 0.8808975 2.700459 
1 1 1   10   27   14 o   91.762   1.5059   84.080   1.9487   78.225   3.6833   90.658   4.1380   88.383   2.0837   95.141   2.1747 -6.758499 3.011823 
1 1 1   10   27   15 o  131.590   2.1218  173.685   3.9460  166.545   7.6800  181.229   8.1162  128.814   2.9811  134.366   3.0202 -5.552170 4.243611 
1 1 1   10   27   16 o   61.216   1.2102   37.389   1.0443   33.893   1.9661   41.349   2.2272   58.177   1.6897   64.256   1.7331 -6.078606 2.420493 
1 1 1   10   27   17 o   40.023   1.3425   16.207   0.7303   17.068   1.2810   15.065   1.6988   41.285   1.5514   38.761   2.1914 2.524197 2.684975 
1 1 1   10   27   18 o  104.784   1.4930  109.789   2.1931  105.717   4.0305  114.650   4.8107  102.681   1.9626  106.887   2.2504 -4.205482 2.985991 
1 1 1   10   27   19 o   93.431   1.4800   87.641   1.9537   91.189   3.8861   84.053   3.9291   95.342   2.0380   91.519   2.1466 3.822441 2.959924 
1 1 1   10   27   20 o   80.462   1.3775   64.777   1.5547   62.555   2.8662   67.412   3.3976   78.976   1.8146   81.948   2.0730 -2.972122 2.755020 
1 1 1   10   27   21 o   23.958   2.3737   5.8238   0.7866   5.9658   1.4162   5.6463   1.7695   24.321   2.9115   23.595   3.7497 0.7262554 4.747343 
1 1 1   10   27   22 o   98.046   1.3474   96.573   1.8670  100.362   3.7263   92.768   3.7417   99.983   1.8635   96.109   1.9466 3.874336 2.694773 
1 1 1   10   27   23 o   64.570   1.4504   40.656   1.2740   34.308   2.1135   50.289   3.2072   58.453   1.8079   70.686   2.2686 -12.23312 2.900853 
1 1 1   10   27   24 o   24.397   2.6768   6.4495   0.8110   7.4373   1.3701   5.0166   1.9876   27.146   2.5236   21.649   4.7214 5.497564 5.353525 
1 1 1   10   27   25 o   31.820   1.8845   10.161   0.8371   11.228   1.8954   9.3174   1.4991   33.276   2.8480   30.365   2.4685 2.911097 3.768952 
1 1 1   10   27   26 o   63.232   1.5189   40.298   1.3538   45.549   2.8293   35.482   2.5958   67.187   2.1056   59.277   2.1896 7.909256 3.037702 
1 1 1   10   27   27 o   41.522   1.7602   17.464   1.0146   17.191   1.8186   17.808   2.2948   41.221   2.2059   41.823   2.7434 -0.6017265 3.520304 
1 1 1   10   27   28 o   48.568   1.5972   24.072   1.0873   20.868   2.2057   27.187   2.1443   45.305   2.4343   51.830   2.0685 -6.524815 3.194441 
1 1 1   10   27   29 o   10.587   3.1787   0.2369   0.8080   0.4424   1.3763  -0.0553   1.9569   10.179   4.1923   10.996   4.7792 -0.8175354 6.357414 
1 1 1   10   27   30 o   11.735   3.2921   0.9588   0.7564   1.1489   2.0521   0.8479   1.1981   12.964   5.1999   10.507   4.0389 2.456782 6.584217 
1 1 1   10   27   31 o   13.245   3.9448   0.6629   1.2394   1.5268   1.9354  -0.8755   3.4468   13.295   5.1286   13.196   5.9954 0.9854889E-01 7.889650 
1 1 1   10   27   32 o   59.870   1.7309   37.027   1.4552   39.804   2.8140   34.053   3.0136   62.330   2.2573   57.410   2.6246 4.919758 3.461819 
1 1 1   10   27   33 o   22.411   3.7423   5.9396   1.1645   5.3115   2.1842   6.6570   2.4945   21.178   5.1902   23.643   5.3926 -2.465464 7.484536 
1 1 1   10   27   34 o   23.448   3.0851   6.1923   0.9967   4.9797   1.8647   7.5848   2.1412   20.669   4.6270   26.227   4.0820 -5.557497 6.170225 
1 1 1   10   27   35 o   17.536   3.9911   3.8589   1.1330   4.2086   1.9753   3.3884   2.6573   18.505   5.1508   16.568   6.0980 1.936588 7.982278 
1 1 1   10   27   36 o   37.661   2.3681   15.453   1.2571   17.007   2.5405   13.932   2.4883   39.668   3.2023   35.654   3.4895 4.013908 4.736187 
1 1 1   10   27   37 o   9.8406   3.4275  -2.8905   1.3487  -2.8477   2.0429  -2.9737   3.9690   8.0445   3.9210   11.637   5.6229 -3.592112 6.855023 
1 1 1   10   28    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   28    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   28    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   28    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   28    4 o   70.706   1.5033   50.012   2.1258   50.012   2.1258  ?   ?    70.706   1.5033  ?   ?       ?      ? 
1 1 1   10   28    5 o   36.977   1.1510   13.946   0.5836   11.468   1.2595   16.085   1.0875   33.854   1.8602   40.100   1.3560 -6.245766 2.301984 
1 1 1   10   28    6 o  178.993   2.5881  320.775   9.2651  320.775   9.2651  ?   ?   178.993   2.5881  ?   ?       ?      ? 
1 1 1   10   28    7 o   77.089   1.1233   58.192   1.2003   72.435   2.8385   47.757   2.0797   85.086   1.6680   69.092   1.5051 15.99434 2.246667 
1 1 1   10   28    8 o   27.060   1.5131   7.3283   0.5790   7.1885   1.1459   7.4711   1.1704   26.799   2.1378   27.321   2.1420 -0.5216999 3.026294 
1 1 1   10   28    9 o   55.251   1.1484   30.549   0.8970   31.488   1.7971   29.614   1.7910   56.099   1.6017   54.404   1.6460 1.695709 2.296709 
1 1 1   10   28   10 o   57.547   1.0819   32.875   0.8727   29.771   1.5852   36.677   1.9415   54.549   1.4529   60.544   1.6034 -5.994034 2.163777 
1 1 1   10   28   11 o  130.708   1.5473  171.082   2.8559  171.912   5.5450  170.201   5.8890  131.040   2.1157  130.376   2.2585 0.6641693 3.094685 
1 1 1   10   28   12 o   16.708   2.8179   2.9187   0.6596   2.4668   1.3025   3.3823   1.3363   15.406   4.1385   18.009   3.8255 -2.602685 5.635727 
1 1 1   10   28   13 o   34.540   1.9333   11.587   0.9176   8.5586   1.5575   15.928   2.2333   29.221   2.6651   39.859   2.8016 -10.63786 3.866697 
1 1 1   10   28   14 o   79.664   1.6351   63.740   1.8363   59.895   3.7509   67.427   3.5973   77.297   2.4263   82.032   2.1926 -4.735077 3.270259 
1 1 1   10   28   15 o  166.426   2.9128   0.0000   0.0000  ?   ?   278.133   9.6952  ?   ?   166.426   2.9128      ?      ? 
1 1 1   10   28   16 o   20.028   2.3516   4.2037   0.6247   6.1962   1.3240   2.4238   1.1827   24.843   2.6648   15.213   3.8754 9.630154 4.703174 
1 1 1   10   28   17 o   19.597   2.7149   4.0121   0.7387   1.9968   1.3763   6.3467   1.5944   14.087   4.4046   25.107   3.1752 -11.01982 5.429731 
1 1 1   10   28   18 o   53.444   1.3591   28.466   1.0205   25.937   1.8770   31.479   2.2364   50.864   1.8451   56.023   1.9960 -5.159126 2.718148 
1 1 1   10   28   19 o  103.842   1.4540  108.222   2.1349  111.191   4.3039  105.299   4.2363  105.257   2.0445  102.426   2.0680 2.831055 2.907969 
1 1 1   10   28   20 o   31.240   1.8413   10.015   0.7895   7.2837   1.5821   12.736   1.5759   26.876   2.9433   35.604   2.2132 -8.728140 3.682579 
1 1 1   10   28   21 o   9.6979   3.1440  -1.2453   0.9349  -1.5698   1.6097  -0.7956   2.2303   8.2893   3.8821   11.106   4.9465 -2.817166 6.287990 
1 1 1   10   28   22 o   30.422   1.7826   9.3045   0.7373   9.2006   1.2657   9.4495   1.7664   30.255   2.0917   30.590   2.8872 -0.3354053 3.565271 
1 1 1   10   28   23 o   38.622   1.7553   15.047   0.9378   15.059   1.6742   15.031   2.1320   38.679   2.1642   38.565   2.7641 0.1145935 3.510612 
1 1 1   10   28   24 o   44.459   1.5378   19.922   0.9564   19.824   2.0859   20.005   1.7664   44.329   2.3527   44.588   1.9808 -0.2587509 3.075514 
1 1 1   10   28   25 o   60.558   1.3964   36.899   1.1882   36.259   2.2180   37.638   2.5590   60.021   1.8477   61.096   2.0942 -1.074947 2.792794 
1 1 1   10   28   26 f   34.657   2.2518   12.359   1.0917   13.332   2.0797   11.283   2.2979   36.174   2.8746   33.140   3.4669 3.034649 4.503638 
1 1 1   10   28   27 o   11.255   3.2770   0.5972   0.7812   0.6390   1.2349   0.5253   2.1258   10.212   4.0562   12.298   5.1481 -2.085750 6.554022 
1 1 1   10   28   28 o   36.897   1.9917   13.874   1.0335   14.961   2.2426   12.945   1.9169   38.195   2.9357   35.600   2.6923 2.595039 3.983320 
1 1 1   10   28   29 o   16.806   3.1634   2.4733   0.9710  -0.7619   1.7787   6.3621   2.1381   9.5675   4.3324   24.044   4.6107 -14.47635 6.326809 
1 1 1   10   28   30 o   30.474   2.5725   9.9511   1.0255   10.709   1.7295   8.8474   2.5190   32.272   2.6796   28.676   4.3922 3.595711 5.145079 
1 1 1   10   28   31 o   34.205   1.7677   12.246   0.8306   14.325   1.5729   9.9195   1.7603   37.477   2.0985   30.934   2.8452 6.542643 3.535327 
1 1 1   10   28   32 o   42.526   2.1659   18.988   1.2766   19.845   2.3347   17.953   2.8170   43.813   2.6644   41.240   3.4154 2.573067 4.331785 
1 1 1   10   28   33 o   27.894   2.8544   8.4951   1.1225   9.3358   2.3900   7.7506   2.1166   29.153   4.0991   26.635   3.9734 2.517780 5.708797 
1 1 1   10   28   34 o   22.774   3.6282   6.2332   1.1241   5.8706   2.0029   6.6970   2.5620   22.372   4.6328   23.176   5.5849 -0.8043385 7.256325 
1 1 1   10   28   35 o   13.484   3.8918   1.5912   1.1743   1.4316   2.3470   1.7510   2.3501   13.247   5.4684   13.720   5.5392 -0.4728279 7.783678 
1 1 1   10   28   36 o   18.312   3.9643   4.3195   1.1308   5.4651   2.4361   3.3270   2.1105   20.408   5.7331   16.217   5.4769 4.191017 7.928675 
1 1 1   10   29    0 o   82.884   1.9771   67.450   2.2764   83.988   5.3268   55.109   3.9752   91.579   2.9083   74.190   2.6791 17.38931 3.954213 
1 1 1   10   29    1 o   76.592   1.7991   58.417   1.9265   55.287   3.4898   62.276   4.3008   74.319   2.3478   78.864   2.7267 -4.544441 3.598238 
1 1 1   10   29    2 o  125.658   1.9192  161.593   3.0347  171.258   4.8538  145.468   8.0978  130.826   1.8550  120.490   3.3604 10.33594 3.838395 
1 1 1   10   29    3 o   93.632   1.5799   93.034   1.7372  104.264   2.6941   72.650   4.8906  102.093   1.3194   85.171   2.8711 16.92235 3.159734 
1 1 1   10   29    4 o   50.519   1.4379   27.312   0.8044   30.314   1.1981   21.175   2.4484   55.053   1.0881   45.986   2.6621 9.066181 2.875875 
1 1 1   10   29    5 o   68.621   1.1172   47.037   1.0820   49.164   2.2702   45.100   2.0675   70.100   1.6193   67.141   1.5396 2.958359 2.234385 
1 1 1   10   29    6 o  100.132   1.2811   99.143   1.7945  120.508   4.0305   81.995   3.2348  109.740   1.8364   90.523   1.7867 19.21748 2.562160 
1 1 1   10   29    7 o  134.676   1.5441  181.138   2.9344  193.527   6.1870  169.961   5.5818  139.044   2.2248  130.309   2.1418 8.735443 3.088213 
1 1 1   10   29    8 o  105.003   1.3439  109.786   1.9863  121.866   4.2947   99.391   3.6956  110.347   1.9460   99.658   1.8542 10.68956 2.687874 
1 1 1   10   29    9 o   82.000   1.1828   67.264   1.3710   66.023   2.6849   68.558   2.8017   81.228   1.6527   82.771   1.6924 -1.543022 2.365526 
1 1 1   10   29   10 o   79.285   1.1592   62.947   1.2986   65.311   2.5774   60.546   2.6173   80.788   1.5952   77.782   1.6825 3.005653 2.318479 
1 1 1   10   29   11 o  121.246   1.4766  147.407   2.5221  151.744   4.8538  142.716   5.2500  123.114   1.9712  119.379   2.1989 3.735428 2.953132 
1 1 1   10   29   12 o  164.051   1.8926  269.975   4.3856  277.687   8.6292  262.004   8.9180  166.448   2.5922  161.655   2.7584 4.793030 3.785220 
1 1 1   10   29   13 o   17.716   2.7861   3.2742   0.6793   2.9891   1.2902   3.5912   1.4346   16.901   3.8945   18.531   3.9853 -1.629667 5.572166 
1 1 1   10   29   14 o   45.079   1.3337   19.890   0.8306   16.521   1.4254   24.594   1.9907   40.615   1.7548   49.543   2.0090 -8.928009 2.667444 
1 1 1   10   29   15 o   54.333   1.4078   28.972   1.0510   25.304   1.7879   34.204   2.5498   50.259   1.7787   58.407   2.1827 -8.147896 2.815681 
1 1 1   10   29   16 f   22.023   2.0187   4.8806   0.6191   4.9152   1.1274   4.8384   1.3732   22.122   2.5482   21.924   3.1317 0.1978092 4.037398 
1 1 1   10   29   17 o   59.309   1.3497   35.181   1.1219   34.148   2.0644   36.409   2.4576   58.370   1.7684   60.248   2.0396 -1.878658 2.699425 
1 1 1   10   29   18 o   48.832   1.4177   23.619   0.9677   19.578   1.7357   28.711   2.1873   44.175   1.9646   53.488   2.0446 -9.313274 2.835481 
1 1 1   10   29   19 o   44.986   1.4613   20.213   0.9222   18.911   1.6896   21.777   2.0306   43.409   1.9461   46.562   2.1805 -3.152378 2.922684 
1 1 1   10   29   20 o   65.795   1.4011   43.510   1.3003   44.393   2.5160   42.566   2.6911   66.499   1.8917   65.091   2.0672 1.407936 2.802116 
1 1 1   10   29   21 o   47.781   1.5671   23.299   1.0351   26.690   1.9599   19.504   2.1934   51.555   1.9008   44.007   2.4921 7.548229 3.134288 
1 1 1   10   29   22 o   53.121   1.3732   28.437   1.0232   29.482   1.9323   27.261   2.1750   54.182   1.7831   52.060   2.0889 2.122009 2.746484 
1 1 1   10   29   23 o   64.760   1.2881   42.286   1.1723   44.673   2.2518   39.693   2.4453   66.695   1.6881   62.824   1.9462 3.871128 2.576284 
1 1 1   10   29   24 o   29.489   2.1632   8.7660   0.8832   11.849   1.9753   6.2730   1.5974   34.164   2.8909   24.814   3.2188 9.350098 4.326384 
1 1 1   10   29   25 o   27.849   2.3450   7.8395   0.8975   7.2407   1.5452   8.6692   2.1412   26.671   2.8968   29.026   3.6884 -2.354692 4.689944 
1 1 1   10   29   26 o   28.549   2.6203   8.4820   1.0445   9.1822   1.9814   7.7015   2.2088   29.898   3.3137   27.201   4.0601 2.696653 5.240670 
1 1 1   10   29   27 o   9.0770   2.9410  -1.0570   0.8243  -1.5852   1.4377  -0.3471   1.9323   7.5601   3.5717   10.594   4.6734 -3.033733 5.881944 
1 1 1   10   29   28 o   29.488   2.2467   9.2174   0.8936   7.2561   1.9630   10.856   1.6404   26.357   3.7239   32.620   2.5145 -6.262918 4.493347 
1 1 1   10   29   29 o   22.824   3.3638   5.7947   1.0492   5.3361   2.0060   6.2976   2.1995   21.868   4.7208   23.780   4.7930 -1.911224 6.727504 
1 1 1   10   29   30 o   13.974   3.5922   0.8982   1.0970  -1.8954   2.0367   4.1595   2.3777   9.0946   4.2826   18.853   5.7683 -9.758535 7.184337 
1 1 1   10   29   31 o   12.862   3.6405   0.4204   1.1064   2.2026   1.5913  -3.6465   3.6311   14.226   4.7557   11.498   5.5132 2.727777 7.280939 
1 1 1   10   29   32 o   21.697   3.3411   5.4741   1.0212   6.9396   1.9599   3.8799   2.1320   25.351   3.8655   18.042   5.4506 7.309235 6.682139 
1 1 1   10   29   33 o   20.703   2.9750   4.8649   0.8560   6.2147   1.7480   3.5697   1.6773   23.976   3.6453   17.430   4.7027 6.545708 5.950092 
1 1 1   10   29   34 o   28.080   3.2050   9.0233   1.2698   8.4081   2.4115   9.7075   2.6819   27.143   4.4423   29.018   4.6211 -1.875011 6.410034 
1 1 1   10   29   35 o   24.290   3.5087   7.1399   1.1628   8.7675   2.5190   5.7446   2.1596   27.025   4.8353   21.555   5.0856 5.469442 7.017404 
1 1 1   10   29   36 o   11.498   3.4973   0.7094   1.0041   0.6820   1.7480   0.7465   2.3593   10.922   4.6245   12.074   5.2478 -1.152186 6.994656 
1 1 1   10   30    0 o  102.284   2.1377  104.756   3.0886  112.727   6.3314   97.164   6.0303  106.084   2.9841   98.485   3.0616 7.599007 4.275310 
1 1 1   10   30    1 o   89.560   1.9951   80.335   2.5213   88.596   5.1702   72.471   4.9213   94.058   2.7484   85.063   2.8928 8.995598 3.990214 
1 1 1   10   30    2 o  124.575   2.3212  155.029   4.0753  175.018   8.6323  137.152   7.7199  132.159   3.2659  116.990   3.2994 15.16919 4.642410 
1 1 1   10   30    3 o   25.641   2.5316   5.4872   0.5119   4.7892   0.6236   8.6845   2.8570   21.880   1.4251   29.402   4.8584 -7.522114 5.063110 
1 1 1   10   30    4 o   87.985   1.5945   81.010   1.5810   87.100   2.3470   68.438   4.8445   93.313   1.2576   82.657   2.9305 10.65620 3.188965 
1 1 1   10   30    5 o  119.735   1.3387  141.914   2.2445  167.322   5.0319  121.454   4.0520  129.303   1.9458  110.168   1.8390 19.13471 2.677317 
1 1 1   10   30    6 o  153.026   1.6869  234.305   3.6485  244.651   7.4957  224.492   7.1086  156.315   2.3976  149.738   2.3737 6.576462 3.373863 
1 1 1   10   30    7 o   63.044   1.0750   39.787   0.9572   39.048   1.9599   40.492   1.8708   62.470   1.5687   63.617   1.4704 -1.146713 2.150086 
1 1 1   10   30    8 o  260.759   2.5785  681.183   9.4830  708.274   20.020  656.802   18.017  265.647   3.7682  255.872   3.5208 9.775116 5.157038 
1 1 1   10   30    9 f   60.502   1.1788   36.639   1.0031   42.621   2.0859   31.098   1.9323   65.261   1.5981   55.742   1.7332 9.519363 2.357559 
1 1 1   10   30   10 o  228.164   2.3113  522.403   7.4557  539.277   14.954  505.626   14.868  231.849   3.2250  224.480   3.3118 7.369827 4.622630 
1 1 1   10   30   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   30   12 o   98.680   1.3639   97.550   1.9031   99.560   3.8031   95.536   3.8093   99.699   1.9073   97.660   1.9503 2.039352 2.727889 
1 1 1   10   30   13 o   52.320   1.2636   27.567   0.9107   37.266   1.9507   19.074   1.7080   61.007   1.5988   43.632   1.9573 17.37518 2.527274 
1 1 1   10   30   14 o   78.968   1.3146   62.396   1.4583   63.719   3.1457   61.253   2.7187   79.738   1.9725   78.198   1.7384 1.539803 2.629216 
1 1 1   10   30   15 o   86.726   1.4947   75.457   1.8218   88.606   3.7970   63.329   3.5021   94.002   2.0196   79.450   2.2040 14.55172 2.989375 
1 1 1   10   30   16 f   20.193   2.3486   4.5973   0.5887   6.3744   1.0660   2.4054   1.3148   25.206   2.1145   15.179   4.1942 10.02705 4.697110 
1 1 1   10   30   17 o   58.522   1.4306   34.407   1.1763   35.033   2.2211   33.703   2.5006   59.102   1.8790   57.942   2.1579 1.159973 2.861296 
1 1 1   10   30   18 o   36.920   1.5803   13.704   0.8231   15.084   1.6742   12.371   1.6189   38.754   2.1601   35.086   2.3071 3.667885 3.160516 
1 1 1   10   30   19 o   65.645   1.3174   43.538   1.1905   45.518   2.1350   41.042   2.6911   67.377   1.5844   63.914   2.1052 3.463398 2.634828 
1 1 1   10   30   20 o   52.470   1.2958   27.807   0.9475   34.452   1.9569   21.568   1.8371   58.603   1.6696   46.338   1.9822 12.26497 2.591679 
1 1 1   10   30   21 o   30.010   2.2866   9.4475   0.9194   11.548   1.7019   6.9796   1.9999   33.845   2.5142   26.175   3.8202 7.669739 4.573286 
1 1 1   10   30   22 o   30.919   2.2085   9.6496   0.9570   7.7967   1.7818   11.800   2.0675   27.715   3.2144   34.123   3.0294 -6.408325 4.416977 
1 1 1   10   30   23 o   44.543   1.5739   20.122   0.9833   17.808   2.0122   22.333   1.9231   41.995   2.3957   47.091   2.0419 -5.096146 3.147784 
1 1 1   10   30   24 o   33.798   2.0778   11.874   0.9439   13.259   1.6712   10.076   2.1688   36.222   2.3068   31.374   3.4565 4.848370 4.155546 
1 1 1   10   30   25 o   27.296   2.8315   8.0932   1.0093   10.601   1.9692   5.4559   2.0705   32.210   3.0567   22.382   4.7672 9.827694 5.663006 
1 1 1   10   30   26 o   24.994   2.3668   6.3258   0.8143   5.5818   1.3947   7.3697   1.9569   23.337   2.9881   26.651   3.6713 -3.313864 4.733627 
1 1 1   10   30   27 o   18.401   3.5870   3.7668   1.0071   5.0227   1.9446   2.4177   2.0890   21.341   4.6835   15.461   5.4343 5.879802 7.174047 
1 1 1   10   30   28 o   33.450   1.9351   11.467   0.9054   11.363   1.6650   11.591   1.9845   33.355   2.4959   33.546   2.9579 -0.1904221 3.870249 
1 1 1   10   30   29 o   33.247   2.1970   11.507   1.0280   10.863   2.1258   12.110   1.9907   32.268   3.2941   34.227   2.9080 -1.959145 4.394037 
1 1 1   10   30   30 o   28.688   2.5150   8.6701   1.0143   8.1439   1.8801   9.2866   2.2026   27.823   3.3786   29.553   3.7265 -1.730289 5.030093 
1 1 1   10   30   31 o   30.864   2.3748   10.271   0.9829   14.337   2.0275   6.4451   1.9077   37.211   2.7243   24.517   3.8906 12.69391 4.749588 
1 1 1   10   30   32 o   30.954   2.0766   10.069   0.9076   9.3235   1.7940   10.832   1.8371   29.754   3.0148   32.154   2.8567 -2.399580 4.153269 
1 1 1   10   30   33 o   12.203   3.6244   0.9450   0.9768   1.0568   1.5022   0.7373   2.7924   11.323   4.4811   13.083   5.6979 -1.759525 7.248877 
1 1 1   10   30   34 f   46.481   2.0722   23.249   1.3223   26.923   2.4945   19.105   2.8140   50.843   2.4531   42.119   3.3405 8.724586 4.144457 
1 1 1   10   30   35 o   18.267   3.9567   4.3278   1.1188   4.4943   1.9753   4.1103   2.5805   18.962   5.0977   17.572   6.0528 1.390347 7.913449 
1 1 1   10   31    0 o  111.967   2.2089  125.176   3.4852  141.128   7.4097  111.010   6.5802  118.678   3.1217  105.255   3.1258 13.42279 4.417708 
1 1 1   10   31    1 o   40.493   2.3460   16.457   1.3359   19.043   2.7525   14.018   2.5958   43.593   3.1570   37.393   3.4710 6.200321 4.691991 
1 1 1   10   31    2 o   31.390   2.1065   9.9190   0.9277   11.471   1.8708   8.3927   1.8401   33.841   2.7642   28.939   3.1793 4.902092 4.212922 
1 1 1   10   31    3 o   89.878   1.5577   83.582   1.5805   88.215   2.3316   73.832   4.9060   93.907   1.2415   85.848   2.8574 8.058693 3.115394 
1 1 1   10   31    4 o  136.862   2.0775  199.733   3.3823  227.426   5.3330  151.717   9.2467  150.752   1.7688  122.973   3.7597 27.77954 4.154966 
1 1 1   10   31    5 o   94.282   1.7939   93.719   1.8773  101.505   2.7709   77.362   5.8214  100.726   1.3755   87.838   3.3137 12.88864 3.587877 
1 1 1   10   31    6 o  117.640   1.3995  137.786   2.3122  149.785   5.0688  127.721   4.2516  122.318   2.0720  112.962   1.8819 9.356255 2.799041 
1 1 1   10   31    7 o   63.155   1.8387   39.924   2.3224   39.924   2.3224  ?   ?    63.155   1.8387  ?   ?       ?      ? 
1 1 1   10   31    8 o   12.716   2.9573   1.4922   0.6367   2.1258   1.2749   0.8602   1.2718   14.402   4.1807   11.030   4.1840 3.372353 5.914690 
1 1 1   10   31    9 o   76.263   1.4046   57.804   1.5046   50.826   2.7617   66.155   3.3055   71.247   1.9381   81.279   2.0334 -10.03191 2.809112 
1 1 1   10   31   10 o  154.423   3.3719  239.561   10.414  239.561   10.414  ?   ?   154.423   3.3719  ?   ?       ?      ? 
1 1 1   10   31   11 o   89.223   1.3579   79.684   1.7091   88.652   3.5389   71.307   3.3055   94.077   1.8809   84.368   1.9590 9.709328 2.715732 
1 1 1   10   31   12 o   80.391   1.2790   64.677   1.4525   69.261   2.9952   60.362   2.8201   83.154   1.8010   77.627   1.8164 5.527092 2.557929 
1 1 1   10   31   13 o   32.001   1.5159   10.296   0.6834   11.090   1.3455   9.4771   1.3885   33.262   2.0226   30.740   2.2585 2.522543 3.031816 
1 1 1   10   31   14 f  117.349   1.5735  138.112   2.6088  135.770   5.0657  140.599   5.3791  116.332   2.1773  118.366   2.2722 -2.033783 3.146982 
1 1 1   10   31   15 o   91.519   1.4648   84.005   1.8939   83.463   3.6833   84.578   3.8984   91.222   2.0189   91.815   2.1229 -0.5929565 2.929631 
1 1 1   10   31   16 o   89.363   1.3330   79.614   1.6677   74.413   3.0290   85.985   3.7110   86.152   1.7579   92.574   2.0043 -6.421356 2.666020 
1 1 1   10   31   17 o   41.466   1.4731   17.245   0.8630   16.537   1.6681   18.005   1.7879   40.586   2.0550   42.345   2.1111 -1.759129 2.946139 
1 1 1   10   31   18 o   28.065   1.8123   7.7161   0.6952   11.305   1.6681   5.1517   1.1919   33.515   2.4886   22.616   2.6352 10.89906 3.624557 
1 1 1   10   31   19 o   59.595   1.3523   35.655   1.1391   35.202   2.2272   36.130   2.3316   59.212   1.8807   59.979   1.9437 -0.7669640 2.704646 
1 1 1   10   31   20 o   10.296   3.0919  -0.0746   0.8064   0.6420   1.4838  -0.9277   1.7664   11.059   4.4275   9.5326   4.3169 1.526106 6.183764 
1 1 1   10   31   21 o   27.706   2.1922   7.8946   0.8166   8.4634   1.4193   7.1240   1.9231   28.968   2.4497   26.443   3.6362 2.525257 4.384411 
1 1 1   10   31   22 o   44.071   1.6705   19.605   1.0382   19.406   2.1627   19.790   1.9968   43.837   2.4667   44.305   2.2535 -0.4672241 3.341085 
1 1 1   10   31   23 o   32.100   1.9203   10.398   0.8657   12.408   1.8647   8.6569   1.6159   34.989   2.6647   29.211   2.7659 5.778408 3.840622 
1 1 1   10   31   24 o   44.619   1.5748   19.624   0.9633   16.656   1.6251   23.943   2.3654   40.629   1.9999   48.608   2.4332 -7.978737 3.149602 
1 1 1   10   31   25 o   21.721   3.2965   5.1608   0.9848   4.3499   1.9231   6.0119   2.0183   19.865   4.8711   23.577   4.4430 -3.711987 6.593034 
1 1 1   10   31   26 o   20.983   2.7972   4.2481   0.7632   2.3624   1.1766   7.7291   2.1719   14.781   3.9165   27.185   3.9947 -12.40375 5.594363 
1 1 1   10   31   27 o   37.143   2.2740   14.629   1.1449   17.517   2.1412   11.311   2.4607   41.401   2.5859   32.885   3.7413 8.515850 4.548016 
1 1 1   10   31   28 o   44.575   1.6482   20.556   1.0170   24.066   1.9630   16.782   2.1105   48.691   2.0158   40.459   2.6082 8.232639 3.296330 
1 1 1   10   31   29 o   43.305   1.8396   19.291   1.1257   18.902   2.1873   19.704   2.3194   42.879   2.5505   43.731   2.6518 -0.8516808 3.679291 
1 1 1   10   31   30 o   16.354   3.7422   2.8481   1.0073   1.4285   1.7510   4.7708   2.3716   12.723   4.8850   19.986   5.6702 -7.263578 7.484310 
1 1 1   10   31   31 o   16.127   3.9040   2.8899   1.1159   1.6896   2.2303   4.0919   2.2333   13.809   5.4615   18.445   5.5799 -4.636278 7.807918 
1 1 1   10   31   32 o   32.649   2.3731   11.354   1.0796   11.815   2.4177   10.982   1.9507   33.048   3.6578   32.250   3.0243 0.7975845 4.746166 
1 1 1   10   31   33 o   13.386   4.0012   1.1521   1.2191   1.7664   1.7572  -0.2396   3.9813   13.048   4.9272   13.725   6.3057 -0.6767998 8.002460 
1 1 1   10   31   34 f   17.336   4.0035   3.8594   1.1215   3.7386   2.0459   4.0059   2.4822   17.189   5.3695   17.483   5.9396 -0.2938824 8.006918 
1 1 1   10   31   35 o   15.036   3.7194   2.7867   0.9776   2.8938   1.9476   2.6788   1.9630   15.261   5.2583   14.811   5.2616 0.4498825 7.438710 
1 1 1   10   32    0 o  150.393   2.7796  227.549   5.8849  256.598   11.932  199.277   11.612  159.914   3.7306  140.873   4.1215 19.04150 5.559180 
1 1 1   10   32    1 o   93.987   2.1365   89.074   2.8085   96.031   5.3361   81.343   5.9290   97.905   2.7251   90.069   3.2913 7.835564 4.273079 
1 1 1   10   32    2 o   44.797   2.3127   20.136   1.4565   23.504   3.0228   17.004   2.8109   48.421   3.1214   41.174   3.4134 7.246475 4.625450 
1 1 1   10   32    3 o   95.304   1.7503   99.439   1.8522  114.767   2.8140   69.922   5.4190  107.105   1.3136   83.503   3.2448 23.60170 3.500618 
1 1 1   10   32    4 o  188.829   2.4430  367.546   5.5517  389.225   8.5586  327.518   15.802  197.160   2.1705  180.499   4.3774 16.66106 4.885962 
1 1 1   10   32    5 o  110.733   1.7757  130.224   2.3774  148.531   3.7970   99.563   6.3590  121.831   1.5583   99.635   3.1912 22.19548 3.551312 
1 1 1   10   32    6 f   36.210   2.5642   14.755   0.7655   16.073   1.0045   10.537   3.2164   40.081   1.2531   32.338   4.9730 7.742882 5.128489 
1 1 1   10   32    7 o  144.750   1.7536  209.778   3.5863  217.433   7.4219  202.620   6.9396  147.298   2.5194  142.202   2.4401 5.096603 3.507298 
1 1 1   10   32    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   32    9 o   68.019   1.2359   46.169   1.1848   50.003   2.5313   42.796   2.2272   70.662   1.7911   65.376   1.7034 5.285812 2.471777 
1 1 1   10   32   10 o   71.461   1.2290   50.305   1.2160   58.534   2.8692   44.252   2.1105   76.441   1.8768   66.481   1.5873 9.960136 2.457979 
1 1 1   10   32   11 o   17.334   2.2759   3.0758   0.5457   2.7310   1.0660   3.4376   1.1182   16.171   3.4031   18.496   3.0229 -2.324377 4.551792 
1 1 1   10   32   12 o   20.915   2.3795   4.5985   0.6553   2.6020   1.2411   6.8321   1.3885   15.749   3.9450   26.082   2.6618 -10.33375 4.759019 
1 1 1   10   32   13 o   21.075   1.8748   4.5843   0.5370   3.5021   1.1459   5.5388   1.0107   18.652   3.0716   23.497   2.1507 -4.844284 3.749691 
1 1 1   10   32   14 o   74.393   1.3149   55.349   1.3803   59.852   2.9092   51.284   2.6266   77.262   1.8827   71.524   1.8362 5.738991 2.629802 
1 1 1   10   32   15 o   60.221   1.3036   36.321   1.1087   34.680   2.1320   38.099   2.3101   58.808   1.8126   61.633   1.8741 -2.825020 2.607275 
1 1 1   10   32   16 o   47.702   1.3383   22.681   0.8965   25.144   1.9722   20.628   1.6435   50.055   1.9701   45.350   1.8120 4.704617 2.676693 
1 1 1   10   32   17 o   38.754   1.7357   15.254   0.9312   19.575   1.9292   11.222   1.8002   44.134   2.1856   33.374   2.6970 10.76059 3.471450 
1 1 1   10   32   18 o   58.851   1.3640   34.700   1.1277   35.992   2.4422   33.592   2.0951   59.851   2.0403   57.851   1.8108 2.000237 2.727931 
1 1 1   10   32   19 o   59.890   1.3235   35.554   1.1048   41.113   2.5375   31.267   1.9569   63.967   1.9834   55.813   1.7530 8.154095 2.647087 
1 1 1   10   32   20 o   32.850   1.8598   11.009   0.8467   13.876   1.7326   8.2698   1.6558   37.110   2.3344   28.590   2.8958 8.519520 3.719563 
1 1 1   10   32   21 o   47.590   1.4388   22.923   0.9585   24.708   1.8278   20.954   2.0152   49.576   1.8435   45.603   2.2095 3.973534 2.877571 
1 1 1   10   32   22 o   28.794   2.4103   8.4293   0.9773   7.6032   1.8248   9.3819   2.1043   27.293   3.3429   30.294   3.4732 -3.000544 4.820533 
1 1 1   10   32   23 o   27.639   2.4172   7.8629   0.9038   8.0241   1.5575   7.6401   2.1535   28.095   2.7719   27.184   3.9609 0.9106388 4.834474 
1 1 1   10   32   24 o   12.343   3.4409   0.8422   0.9244  -0.1997   2.0367   1.7080   1.6927   11.113   4.8529   13.573   4.8794 -2.459843 6.881798 
1 1 1   10   32   25 o   25.017   2.5067   6.4447   0.8699   6.8045   1.9907   6.1655   1.5452   25.545   3.8964   24.490   3.1548 1.055418 5.013462 
1 1 1   10   32   26 o   9.0499   3.0617  -1.7817   0.9102  -1.0414   1.3240  -3.4099   2.9123   7.7243   3.5828   10.376   4.9659 -2.651170 6.123493 
1 1 1   10   32   27 o   28.797   2.5673   8.6840   1.0417   9.7352   2.1289   7.6769   2.0398   30.555   3.4837   27.038   3.7721 3.516977 5.134670 
1 1 1   10   32   28 o   25.136   2.6485   6.7992   0.9078   7.8705   1.8063   5.7170   1.8248   27.449   3.2903   22.823   4.1510 4.626152 5.296921 
1 1 1   10   32   29 o   42.703   1.7569   18.739   1.0593   17.160   2.0459   20.435   2.1965   40.830   2.5055   44.576   2.4637 -3.746868 3.513883 
1 1 1   10   32   30 o   15.647   3.9595   2.5525   1.1134   1.5606   2.0029   3.7939   2.5068   13.359   5.2041   17.935   5.9689 -4.575721 7.919038 
1 1 1   10   32   31 o   19.046   3.7395   4.3690   1.1337   6.3560   2.2149   2.2856   2.3224   23.289   4.9088   14.803   5.6426 8.486526 7.478945 
1 1 1   10   32   32 o   24.608   2.8899   7.0330   0.9323   9.7075   1.8586   4.3407   1.8708   30.209   3.0762   19.008   4.8932 11.20099 5.779864 
1 1 1   10   32   33 o   32.665   2.5924   11.881   1.1333   10.070   2.5897   13.289   2.0152   29.851   4.3377   35.479   2.8400 -5.627901 5.184741 
1 1 1   10   32   34 o   22.125   3.6800   6.0275   1.1542   3.6465   2.0552   9.0778   2.6327   16.936   5.3952   27.314   5.0060 -10.37821 7.359911 
1 1 1   10   33    0 o   45.775   2.3990   21.032   1.5491   18.887   3.0321   23.273   3.1672   43.382   3.4946   48.167   3.2878 -4.785122 4.798087 
1 1 1   10   33    1 o  115.961   2.2777  134.243   3.7195  150.642   7.9995  119.992   6.9519  122.544   3.2639  109.379   3.1779 13.16564 4.555472 
1 1 1   10   33    2 o   50.653   2.2261   25.364   1.5729   30.232   3.6065   21.599   2.7894   54.894   3.2850   46.412   3.0050 8.482185 4.452111 
1 1 1   10   33    3 o   86.204   1.9158   78.334   1.6452   82.929   2.2825   66.475   5.8921   91.043   1.2535   81.366   3.6208 9.677185 3.831603 
1 1 1   10   33    4 o   66.958   2.3748   45.085   1.3944   45.155   1.8094   44.848   6.0795   67.177   1.3467   66.739   4.5546 0.4379959 4.749570 
1 1 1   10   33    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   33    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   33    7 o   85.725   1.9046   73.608   3.2655   73.608   3.2655  ?   ?    85.725   1.9046  ?   ?       ?      ? 
1 1 1   10   33    8 o   39.639   1.0837   15.702   0.6055   16.343   1.2841   15.130   1.1459   40.402   1.5892   38.876   1.4737 1.525463 2.167320 
1 1 1   10   33    9 o   63.847   1.1904   40.917   1.0648   42.059   1.9937   39.607   2.2856   64.813   1.5381   62.881   1.8174 1.932461 2.380867 
1 1 1   10   33   10 f   37.905   1.3011   14.385   0.6961   14.113   1.3363   14.681   1.4531   37.533   1.7802   38.277   1.8981 -0.7435913 2.602256 
1 1 1   10   33   11 o   11.812   2.8181   1.3011   0.5605   1.0445   1.0783   1.5790   1.1674   10.969   3.8993   12.656   4.0697 -1.687849 5.636189 
1 1 1   10   33   12 o   13.165   2.9805   1.6898   0.6286   1.3087   1.1704   2.1320   1.3578   11.892   4.0783   14.439   4.3474 -2.547799 5.960903 
1 1 1   10   33   13 o   95.641   1.3884   91.726   1.8775   94.713   3.8031   88.815   3.7079   97.179   1.9568   94.103   1.9701 3.076416 2.776759 
1 1 1   10   33   14 o   77.029   1.3078   59.557   1.4230   62.239   2.8262   56.838   2.8662   78.783   1.7937   75.274   1.9038 3.508713 2.615689 
1 1 1   10   33   15 o   81.353   1.4386   66.542   1.6493   74.241   3.3485   59.068   3.2502   86.011   1.9465   76.696   2.1189 9.315819 2.877263 
1 1 1   10   33   16 o   62.875   1.2907   39.577   1.1453   42.725   2.4115   36.729   2.1811   65.248   1.8480   60.502   1.8025 4.746635 2.581479 
1 1 1   10   33   17 o   92.801   1.3448   86.513   1.7594   87.331   3.3761   85.623   3.6741   93.277   1.8097   92.324   1.9898 0.9525452 2.689679 
1 1 1   10   33   18 f   25.994   2.5410   7.1698   0.8635   8.6784   1.6036   5.4098   1.8708   29.328   2.7339   22.660   4.2841 6.668089 5.082100 
1 1 1   10   33   19 o   56.061   1.3838   31.411   1.0913   35.310   2.3716   28.087   2.0214   59.258   2.0011   52.864   1.9119 6.393963 2.767586 
1 1 1   10   33   20 o   28.002   2.2637   8.0960   0.8652   5.4559   1.6712   10.930   1.7940   23.129   3.6127   32.875   2.7286 -9.745920 4.527368 
1 1 1   10   33   21 o   20.849   3.0385   4.7532   0.9070   2.0644   1.8002   7.4834   1.8278   14.620   5.0536   27.079   3.3750 -12.45876 6.077015 
1 1 1   10   33   22 o   37.520   1.6906   14.288   0.8875   17.323   1.8401   11.462   1.7142   41.410   2.2218   33.630   2.5486 7.780159 3.381104 
1 1 1   10   33   23 o   38.800   1.8317   14.955   0.9772   12.847   1.6620   17.962   2.3716   35.613   2.3333   41.986   2.8243 -6.372498 3.663440 
1 1 1   10   33   24 o   40.077   1.9001   16.385   1.0741   16.401   2.2426   16.371   2.0613   40.062   2.7989   40.092   2.5707 -0.2972794E-01 3.800296 
1 1 1   10   33   25 f   48.707   1.8423   24.402   1.2412   26.017   2.2733   22.459   2.7341   50.623   2.2453   46.792   2.9215 3.830605 3.684655 
1 1 1   10   33   26 o   41.400   1.7393   17.768   0.9944   21.184   1.9292   14.134   2.0521   45.682   2.1116   37.117   2.7643 8.564941 3.478536 
1 1 1   10   33   27 o   30.764   2.3831   10.123   0.9960   12.528   1.9139   7.5141   2.0767   34.889   2.7428   26.638   3.8979 8.250763 4.766166 
1 1 1   10   33   28 o   16.104   3.7345   2.7179   0.9906   4.4421   2.3409   1.4531   1.7172   19.427   5.6733   12.782   4.8579 6.644940 7.468982 
1 1 1   10   33   29 o   21.437   3.3301   5.2484   0.9863   4.1871   1.9261   6.3621   2.0214   19.013   4.9989   23.861   4.4010 -4.847933 6.660205 
1 1 1   10   33   30 o   15.661   3.9970   2.7347   1.1384   2.4791   2.3255   2.9798   2.2303   15.227   5.6859   16.096   5.6191 -0.8686762 7.993965 
1 1 1   10   33   31 o   14.735   3.9879   2.1785   1.1724   1.2227   2.1750   3.2963   2.5436   12.840   5.2763   16.629   5.9811 -3.789028 7.975806 
1 1 1   10   33   32 o   35.050   2.4990   13.601   1.1768   15.096   2.0951   11.686   2.6849   37.839   2.7685   32.261   4.1612 5.577396 4.998023 
1 1 1   10   33   33 o   14.200   3.7560   2.2123   1.0530   1.3210   2.3009   2.9645   1.9415   12.871   5.3699   15.528   5.2530 -2.656907 7.511977 
1 1 1   10   33   34 o   14.942   3.9767   2.3477   1.2490   4.5035   2.5528   0.2826   2.4453   18.195   6.0235   11.688   5.1935 6.507273 7.953337 
1 1 1   10   34    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   34    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   34    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   34    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   34    4 o  101.595   1.8883  113.621   2.2190  136.114   3.5236   75.362   5.9935  116.609   1.5109   86.581   3.4612 30.02779 3.776579 
1 1 1   10   34    5 o   71.554   1.7911   55.402   1.4062   62.202   2.0951   41.524   4.2762   78.835   1.3288   64.272   3.3267 14.56346 3.582230 
1 1 1   10   34    6 o   58.732   2.0305   37.395   1.2212   41.100   1.7418   28.705   4.0858   64.080   1.3591   53.383   3.8268 10.69677 4.060985 
1 1 1   10   34    7 o   92.211   2.1131   90.821   2.0757   98.805   3.0044   72.975   6.7154   99.341   1.5122   85.081   3.9465 14.26015 4.226246 
1 1 1   10   34    8 o   93.401   1.3572   87.422   1.7925   85.789   3.5789   89.060   3.5912   92.526   1.9340   94.276   1.9046 -1.750771 2.714372 
1 1 1   10   34    9 o   95.427   1.3288   91.343   1.7910   96.507   3.5789   86.170   3.5850   98.135   1.8234   92.719   1.9333 5.416679 2.657534 
1 1 1   10   34   10 o   67.867   1.2913   46.124   1.2383   48.203   2.5590   44.175   2.3992   69.346   1.8451   66.389   1.8069 2.956924 2.582516 
1 1 1   10   34   11 o   43.687   1.3123   19.151   0.8074   21.768   1.6589   16.669   1.5729   46.603   1.7798   40.772   1.9288 5.830585 2.624536 
1 1 1   10   34   12 o   83.929   1.3454   70.457   1.5924   78.508   3.3577   63.194   3.0290   88.478   1.8975   79.380   1.9079 9.098244 2.690827 
1 1 1   10   34   13 o   47.648   1.3970   22.838   0.9377   20.463   1.8708   25.224   1.8801   45.151   2.0718   50.146   1.8746 -4.995800 2.793984 
1 1 1   10   34   14 o   32.726   1.5728   10.890   0.7060   11.781   1.2749   9.7843   1.5821   34.267   1.8602   31.184   2.5366 3.082718 3.145618 
1 1 1   10   34   15 o   95.091   1.5142   90.882   2.0319   99.951   4.1564   82.210   3.9752   99.745   2.0835   90.438   2.1977 9.307678 3.028379 
1 1 1   10   34   16 o   30.877   1.8100   9.5018   0.7605   8.9733   1.2902   10.260   1.8524   29.876   2.1593   31.879   2.9054 -2.002672 3.619951 
1 1 1   10   34   17 f   72.504   1.3302   52.783   1.3637   53.502   2.7679   52.086   2.6880   72.988   1.8961   72.020   1.8661 0.9676132 2.660407 
1 1 1   10   34   18 o   21.459   2.9958   4.9339   0.8743   5.9996   1.6343   3.7079   1.8801   24.305   3.3620   18.612   4.9595 5.692856 5.991693 
1 1 1   10   34   19 o   31.561   2.0324   10.203   0.8817   13.557   1.8401   7.1178   1.6927   36.645   2.5107   26.476   3.1966 10.16971 4.064759 
1 1 1   10   34   20 o   29.931   2.0026   9.1264   0.8409   7.7138   1.6650   10.568   1.6988   27.552   3.0216   32.311   2.6289 -4.758997 4.005152 
1 1 1   10   34   21 o   9.4936   3.0827  -1.2775   0.9495  -1.2964   1.9446  -1.2595   1.8555   9.6129   4.4125   9.3744   4.3061 0.2384472 6.165421 
1 1 1   10   34   22 o   10.757   3.3820  -0.4457   0.9520   0.1659   1.4469  -1.6220   2.7832   9.9646   4.2127   11.550   5.2921 -1.584992 6.764078 
1 1 1   10   34   23 o   25.045   2.3066   6.4715   0.8137   6.0395   1.6650   6.8843   1.5913   24.185   3.4422   25.905   3.0714 -1.719425 4.613273 
1 1 1   10   34   24 o   22.170   3.2075   5.4323   0.9824   6.9243   1.8924   3.8216   2.0429   25.813   3.6655   18.526   5.2648 7.287018 6.415071 
1 1 1   10   34   25 o   22.995   3.3326   5.8659   1.0636   7.4803   2.1074   4.2209   2.1473   26.673   3.9505   19.318   5.3682 7.355038 6.665145 
1 1 1   10   34   26 o   16.023   3.7652   2.6314   1.0762   3.8646   1.9108   1.0414   2.4637   18.485   5.0338   13.561   5.6006 4.923591 7.530320 
1 1 1   10   34   27 o   12.085   3.5004   0.6190   0.9967   1.5882   1.7357  -0.6881   2.3409   13.109   4.9088   11.061   4.9915 2.047540 7.000761 
1 1 1   10   34   28 o   34.398   2.2123   12.338   1.0382   12.746   2.4699   12.042   1.7910   34.656   3.5634   34.140   2.6229 0.5158997 4.424661 
1 1 1   10   34   29 o   13.701   4.1129   1.0800   1.1961   1.2780   1.7080   0.6175   3.9905   12.318   4.8042   15.084   6.6771 -2.766360 8.225818 
1 1 1   10   34   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   34   31 o   11.914   3.5987   0.6427   1.0844   1.2472   2.1719   0.0399   2.1658   12.730   5.2579   11.098   4.9150 1.631368 7.197448 
1 1 1   10   34   32 o   13.468   3.7347   1.2469   1.1728   2.9123   1.9446  -1.2841   2.9553   15.560   5.2572   11.377   5.3061 4.183208 7.469430 
1 1 1   10   34   33 o   15.193   4.1576   2.4716   1.3185   0.7619   2.4330   4.4943   2.8785   12.295   5.3362   18.092   6.3770 -5.796552 8.315126 
1 1 1   10   35    0 o   53.248   2.3914   28.598   1.7920   30.560   3.4898   26.527   3.6833   55.149   3.1639   51.346   3.5867 3.803101 4.782813 
1 1 1   10   35    1 o   32.802   3.0538   10.857   1.4138   9.8550   2.7617   11.907   2.8969   31.245   4.4194   34.359   4.2156 -3.113869 6.107614 
1 1 1   10   35    2 o   20.571   3.7442   4.3813   1.0804   5.2808   2.4914   3.6925   1.9077   22.371   5.5806   18.770   4.9933 3.601107 7.488379 
1 1 1   10   35    3 o   48.690   1.7899   27.290   0.9524   34.345   1.5053   15.139   2.5928   58.580   1.2848   38.799   3.3412 19.78078 3.579758 
1 1 1   10   35    4 o   17.635   2.7552   3.3757   0.4790   3.6311   0.6359   2.5958   1.9415   19.042   1.6698   16.228   5.2514 2.813679 5.510481 
1 1 1   10   35    5 o   88.956   1.7770   83.743   1.8465   92.661   2.8385   67.142   5.2838   96.204   1.4753   81.709   3.2333 14.49495 3.553996 
1 1 1   10   35    6 o   37.772   2.3824   16.041   0.8063   17.716   1.0936   11.342   3.0689   42.070   1.2998   33.474   4.5840 8.595913 4.764741 
1 1 1   10   35    7 o   19.743   3.1457   4.8959   0.6873   6.2484   0.9032   0.5898   2.8754   24.971   1.8084   14.515   6.0259 10.45542 6.291461 
1 1 1   10   35    8 o   53.841   1.8713   30.339   1.1015   32.222   1.6005   26.183   3.5328   56.725   1.4108   50.957   3.4665 5.768795 3.742554 
1 1 1   10   35    9 o  112.931   1.5143  127.937   2.4181  131.571   4.8968  124.391   4.7770  114.516   2.1380  111.346   2.1451 3.169350 3.028632 
1 1 1   10   35   10 o   25.953   1.6456   6.7833   0.6000   7.0994   1.1459   6.4358   1.2595   26.597   2.1541   25.309   2.4883 1.288454 3.291139 
1 1 1   10   35   11 o   50.976   1.2015   25.993   0.8645   23.854   1.6527   28.339   1.8125   48.782   1.6940   53.169   1.7044 -4.387833 2.403079 
1 1 1   10   35   12 o   11.619   2.9025   1.0389   0.6350   1.9323   1.2872   0.1690   1.2534   13.785   4.2495   9.4535   3.9549 4.331603 5.805098 
1 1 1   10   35   13 o   37.086   1.5218   13.890   0.7917   15.151   1.5329   12.543   1.6374   38.850   1.9729   35.323   2.3177 3.527264 3.043700 
1 1 1   10   35   14 o   50.758   1.3306   25.828   0.9538   24.625   1.8340   27.132   1.9876   49.531   1.8513   51.985   1.9117 -2.453526 2.661223 
1 1 1   10   35   15 o   24.590   2.1690   6.0863   0.7492   5.0749   1.4039   7.2438   1.6067   22.402   3.1334   26.777   3.0001 -4.374599 4.338036 
1 1 1   10   35   16 o   25.294   2.0432   6.4496   0.7293   6.1010   1.3885   6.8352   1.5360   24.581   2.8244   26.006   2.9531 -1.425390 4.086358 
1 1 1   10   35   17 o   30.783   2.1453   9.6353   0.9215   10.039   1.7111   9.1638   1.9968   31.524   2.7140   30.042   3.3233 1.481735 4.290665 
1 1 1   10   35   18 o   32.604   1.9761   10.769   0.8906   7.6308   1.6589   14.408   1.9231   27.435   3.0233   37.773   2.5456 -10.33779 3.952208 
1 1 1   10   35   19 o   15.620   3.3712   2.2709   0.8930   0.5591   1.6404   4.3162   1.9599   11.273   4.5989   19.968   4.9307 -8.695287 6.742481 
1 1 1   10   35   20 o   39.471   1.9086   15.750   1.0621   14.392   2.0029   17.283   2.2610   37.675   2.6582   41.268   2.7394 -3.592899 3.817131 
1 1 1   10   35   21 o   30.983   2.3984   9.6428   1.0282   8.0302   1.7725   11.870   2.4484   28.017   3.1633   33.949   3.6059 -5.932261 4.796803 
1 1 1   10   35   22 o   10.852   3.2183   0.2576   0.8364  -0.4823   1.9999   0.7895   1.4377   10.628   4.7130   11.076   4.3837 -0.4479218 6.436525 
1 1 1   10   35   23 o   13.455   3.8053   1.0883   1.0308   1.6681   1.5268  -0.1167   3.1734   13.165   4.6439   13.746   6.0295 -0.5810690 7.610614 
1 1 1   10   35   24 o   18.284   3.3228   3.6996   0.8535   3.7048   1.9507   3.6956   1.5176   18.198   5.1360   18.370   4.2173 -0.1718636 6.645597 
1 1 1   10   35   25 o   20.073   3.7344   4.5569   1.0741   3.8246   2.0029   5.4036   2.3163   18.387   5.2091   21.759   5.3523 -3.372137 7.468778 
1 1 1   10   35   26 o   30.700   2.5437   9.9799   1.0934   10.826   2.1012   9.0624   2.2794   32.201   3.2627   29.198   3.9034 3.003288 5.087358 
1 1 1   10   35   27 o   13.720   3.6006   1.7995   0.8777   1.6681   1.3978   2.0214   2.3593   12.760   4.4490   14.679   5.6625 -1.918816 7.201231 
1 1 1   10   35   28 f   31.167   2.8349   10.521   1.2290   11.247   2.2979   9.6860   2.6419   32.582   3.5263   29.753   4.4398 2.829191 5.669744 
1 1 1   10   35   29 o   19.202   2.9794   4.1032   0.8509   7.0072   1.8893   1.7234   1.5483   25.477   3.7079   12.927   4.6648 12.54935 5.958887 
1 1 1   10   35   30 o   14.138   3.6267   1.9841   1.0068   2.9921   1.6896   0.4977   2.4914   15.913   4.8612   12.363   5.3833 3.550175 7.253351 
1 1 1   10   35   31 o   14.718   4.0790   2.2887   1.2283   2.2610   2.2364   2.3224   2.7249   14.462   5.5300   14.973   5.9977 -0.5103827 8.158072 
1 1 1   10   35   32 o   16.499   3.9935   3.4371   1.1208   3.6403   1.8862   3.1396   2.7617   17.075   5.1205   15.924   6.1298 1.151309 7.987086 
1 1 1   10   35   33 o   19.045   4.2339   4.9636   1.2782   4.5281   2.6081   5.3821   2.5068   18.139   6.0884   19.952   5.8851 -1.812832 8.467797 
1 1 1   10   36    0 o  131.166   2.7250  174.492   5.0075  190.934   9.6614  156.801   10.396  137.710   3.5079  124.621   4.1709 13.08910 5.449917 
1 1 1   10   36    1 o   38.043   2.5990   14.873   1.3333   16.454   2.3593   12.819   3.0659   40.466   2.9151   35.619   4.3037 4.847317 5.198030 
1 1 1   10   36    2 o   83.185   2.2339   69.448   2.5990   86.363   5.5665   54.632   4.8753   92.690   3.0027   73.680   3.3084 19.00946 4.467865 
1 1 1   10   36    3 o   59.739   2.7078   35.973   2.2415   36.277   5.0842   35.733   4.0090   59.904   4.2436   59.573   3.3647 0.3310547 5.415640 
1 1 1   10   36    4 o   70.514   1.8490   51.121   1.2937   52.476   1.7725   47.459   4.7892   72.405   1.2240   68.622   3.4896 3.782867 3.698014 
1 1 1   10   36    5 o   14.941   3.2863   2.0191   0.5771   2.0521   0.7434   1.9046   2.5805   14.052   2.7431   15.829   5.9729 -1.777045 6.572664 
1 1 1   10   36    6 o   84.866   1.8203   75.354   1.7924   81.162   2.7126   64.039   5.2838   90.018   1.5067   79.715   3.3142 10.30302 3.640626 
1 1 1   10   36    7 o   23.224   2.9383   4.7543   0.6678   3.8707   0.8755   7.5940   2.8140   19.639   2.2291   26.810   5.4375 -7.171211 5.876671 
1 1 1   10   36    8 o   32.735   2.4869   11.456   0.7825   12.165   1.0721   9.5386   2.8969   34.847   1.5383   30.623   4.7299 4.223797 4.973785 
1 1 1   10   36    9 o   49.152   1.8285   25.704   0.9971   28.087   1.4776   20.761   3.0659   52.955   1.3952   45.349   3.3803 7.605686 3.656902 
1 1 1   10   36   10 o   13.215   2.8622   1.4629   0.6988   2.7894   1.1059  -0.8141   1.8985   16.303   3.4929   10.126   4.5354 6.176494 5.724490 
1 1 1   10   36   11 o   39.372   1.4834   15.584   0.8229   13.738   1.6128   17.507   1.6804   36.982   2.1805   41.762   2.0119 -4.780174 2.966873 
1 1 1   10   36   12 o   91.167   1.3435   83.511   1.7283   85.982   3.3669   80.904   3.5512   92.569   1.8186   89.766   1.9781 2.803040 2.687006 
1 1 1   10   36   13 o   35.595   1.5955   12.779   0.7973   13.317   1.5145   12.180   1.6835   36.404   2.0801   34.786   2.4197 1.617985 3.190919 
1 1 1   10   36   14 o   31.018   1.9189   9.7191   0.8374   8.3773   1.6374   11.124   1.7142   28.811   2.8416   33.226   2.5796 -4.415136 3.837843 
1 1 1   10   36   15 o   25.095   2.3194   6.4202   0.8117   6.8260   1.5176   5.9535   1.7449   25.988   2.9198   24.203   3.6047 1.784676 4.638847 
1 1 1   10   36   16 o   68.040   1.3864   46.613   1.3267   47.766   2.5252   45.337   2.7955   68.951   1.8311   67.128   2.0822 1.822792 2.772849 
1 1 1   10   36   17 o   74.461   1.4157   55.761   1.4901   58.211   3.0413   53.407   2.9215   76.065   1.9991   72.857   2.0049 3.207985 2.831299 
1 1 1   10   36   18 o   14.927   3.3131   2.2093   0.8225   1.1336   1.6435   3.2870   1.6466   12.367   4.7372   17.487   4.6331 -5.120569 6.626165 
1 1 1   10   36   19 o   30.864   2.3865   9.6663   1.0322   8.7859   1.8739   10.746   2.2979   29.348   3.1926   32.381   3.5481 -3.033798 4.773057 
1 1 1   10   36   20 o   33.893   2.2513   11.724   1.0719   11.320   1.9907   12.196   2.3224   33.307   2.9883   34.478   3.3679 -1.170971 4.502552 
1 1 1   10   36   21 o   23.075   3.2835   5.7766   1.0222   5.5787   1.8493   6.0211   2.2856   22.775   4.2186   23.376   5.0328 -0.6011181 6.566978 
1 1 1   10   36   22 o   11.518   3.3438   0.2395   0.9370   1.4346   1.6159  -1.4100   2.2303   12.799   4.7475   10.237   4.7103 2.561491 6.687673 
1 1 1   10   36   23 o   18.960   3.1450   3.8758   0.8284   2.7064   1.4715   5.3821   1.8954   15.729   4.4677   22.191   4.4275 -6.461686 6.289905 
1 1 1   10   36   24 o   20.162   3.6844   4.4508   1.0478   3.0443   1.7971   6.4174   2.5129   16.575   5.0036   23.750   5.4095 -7.175121 7.368794 
1 1 1   10   36   25 o   26.557   2.8120   7.4722   1.0528   8.1746   2.2426   6.8506   1.9845   27.701   4.0478   25.413   3.9045 2.288198 5.624032 
1 1 1   10   36   26 o   16.557   3.8590   3.0580   1.0762   3.7693   1.9876   2.2180   2.3470   18.060   5.2127   15.053   5.6915 3.007013 7.717912 
1 1 1   10   36   27 o   41.738   2.0797   18.039   1.1748   17.560   1.9968   18.724   2.8539   41.336   2.4153   42.140   3.3862 -0.8041649 4.159321 
1 1 1   10   36   28 o   17.728   4.1665   3.7722   1.2318   4.1748   2.2671   3.2932   2.6972   18.575   5.6225   16.880   6.1504 1.694344 8.333093 
1 1 1   10   36   29 f   12.043   3.5884   0.5011   0.9835  -0.6666   1.5790   2.4299   2.6081   8.8522   4.0314   15.233   5.9376 -6.380839 7.176841 
1 1 1   10   36   30 o   13.178   3.7414   1.5999   1.0468   1.5268   1.8463   1.6957   2.4177   12.684   4.9841   13.672   5.5812 -0.9880466 7.482765 
1 1 1   10   36   31 o   10.322   3.4090  -1.5546   1.2294  -2.9245   2.2856   0.0399   2.6604   8.6958   4.2139   11.949   5.3598 -3.253012 6.817901 
1 1 1   10   36   32 o   14.521   4.0008   2.2563   1.1589   1.1643   1.9937   3.7724   2.7679   12.155   5.0301   16.887   6.2228 -4.731607 8.001607 
1 1 1   10   37    0 o   68.465   2.3115   46.357   2.1865   54.599   5.2070   40.391   3.7693   73.571   3.5388   63.359   2.9746 10.21201 4.622920 
1 1 1   10   37    1 o   85.705   2.4558   72.872   2.9193   85.405   6.8506   63.566   5.0872   91.968   3.7244   79.443   3.2018 12.52504 4.911527 
1 1 1   10   37    2 f   34.879   2.7265   12.417   1.2840   11.560   3.0321   13.047   2.2272   33.759   4.4907   35.998   3.0935 -2.239128 5.453095 
1 1 1   10   37    3 o   25.100   3.7899   6.7716   1.3339   9.0931   2.5436   4.2117   2.8047   29.962   4.2448   20.238   6.2798 9.723886 7.579867 
1 1 1   10   37    4 o   33.231   2.6206   13.009   0.6539   14.343   0.8509   8.5832   2.8232   37.855   1.1240   28.608   5.1192 9.246887 5.241163 
1 1 1   10   37    5 o   75.587   1.8304   59.444   1.5218   62.626   2.2118   52.427   4.8783   79.078   1.3985   72.096   3.3832 6.982483 3.660894 
1 1 1   10   37    6 o   67.270   1.7314   45.733   1.2936   46.144   1.8616   44.796   4.2394   67.879   1.3713   66.662   3.1798 1.217140 3.462839 
1 1 1   10   37    7 o   12.881   3.2810   1.2439   0.6512   1.6620   0.8632  -0.0399   2.6511   12.611   3.3608   13.152   5.6362 -0.5414209 6.562081 
1 1 1   10   37    8 o   51.282   1.9828   26.334   1.0892   26.130   1.5299   26.837   3.7816   51.067   1.4979   51.496   3.6718 -0.4292946 3.965533 
1 1 1   10   37    9 o   18.322   3.5159   2.7294   0.7151   1.5514   0.9462   6.3744   2.9276   12.281   3.6134   24.363   6.0325 -12.08154 7.031900 
1 1 1   10   37   10 o   35.791   1.3822   12.836   0.6984   13.935   1.4592   11.827   1.3394   37.257   1.9583   34.325   1.9510 2.932236 2.764308 
1 1 1   10   37   11 o   42.760   1.4079   18.327   0.8495   17.406   1.6159   19.347   1.7910   41.635   1.9405   43.886   2.0405 -2.251137 2.815893 
1 1 1   10   37   12 o   23.996   2.1223   5.8746   0.7096   4.7739   1.4285   6.9611   1.4100   21.716   3.2891   26.276   2.6831 -4.560690 4.244659 
1 1 1   10   37   13 o   44.975   1.3919   20.328   0.8797   20.453   1.6558   20.186   1.8770   45.137   1.8342   44.814   2.0942 0.3225136 2.783878 
1 1 1   10   37   14 o   48.300   1.4906   23.437   1.0167   22.582   1.9538   24.364   2.1197   47.389   2.0614   49.210   2.1537 -1.821541 2.981262 
1 1 1   10   37   15 o   41.472   1.6901   17.260   0.9720   16.656   1.7265   18.039   2.2241   40.681   2.1219   42.263   2.6313 -1.581928 3.380257 
1 1 1   10   37   16 o   48.129   1.5757   23.391   1.0487   23.753   1.8801   22.936   2.3716   48.596   1.9344   47.662   2.4879 0.9332428 3.151427 
1 1 1   10   37   17 o   44.605   1.6630   20.052   1.0430   19.449   1.9476   20.748   2.2456   43.908   2.2179   45.301   2.4785 -1.393860 3.325990 
1 1 1   10   37   18 o   44.694   1.6519   20.160   1.0375   19.704   1.9354   20.687   2.2364   44.179   2.1904   45.209   2.4734 -1.029922 3.303876 
1 1 1   10   37   19 o   17.697   3.4813   3.4066   0.9009   3.4929   1.6927   3.3085   1.9261   17.916   4.6750   17.479   5.1597 0.4364586 6.962584 
1 1 1   10   37   20 o   17.478   3.6059   3.2886   0.9543   2.4207   1.7725   4.3008   2.0675   15.254   5.0193   19.702   5.1785 -4.448295 7.211793 
1 1 1   10   37   21 o   30.390   2.4749   9.6187   1.0478   10.362   1.9692   8.7736   2.2395   31.762   3.0998   29.017   3.8589 2.745077 4.949742 
1 1 1   10   37   22 o   19.880   3.2089   4.3580   0.8846   3.7325   1.7449   5.0012   1.7940   18.350   4.7267   21.410   4.3412 -3.059944 6.417759 
1 1 1   10   37   23 o   16.994   3.6570   3.1950   0.9549   3.4406   1.6681   2.8662   2.2333   17.584   4.6652   16.403   5.6328 1.181482 7.313910 
1 1 1   10   37   24 o   20.669   3.3543   4.8338   0.9644   4.0182   1.9907   5.6003   1.8708   18.773   5.1492   22.565   4.3000 -3.791845 6.708520 
1 1 1   10   37   25 o   34.140   2.4957   12.557   1.1525   14.488   2.1074   10.227   2.5436   37.422   2.8157   30.859   4.1214 6.563534 4.991387 
1 1 1   10   37   26 o   33.248   2.5305   11.914   1.1578   9.1730   2.3562   14.561   2.2764   29.163   4.0397   37.333   3.0487 -8.170006 5.060975 
1 1 1   10   37   27 o   18.331   3.9486   3.6627   1.3563   5.9658   2.0951  -0.5652   3.8461   22.798   4.7512   13.864   6.3080 8.933473 7.897148 
1 1 1   10   37   28 o   15.661   3.9859   2.1535   1.2493  -0.3901   2.2487   5.3330   2.8109   10.924   4.9128   20.398   6.2781 -9.474325 7.971791 
1 1 1   10   37   29 o   32.811   2.5123   11.735   1.1522   12.190   2.1596   11.216   2.4699   33.742   3.2002   31.880   3.8737 1.861639 5.024644 
1 1 1   10   37   30 o   29.019   2.6080   9.1573   1.0132   8.9211   1.7019   9.5048   2.5037   29.018   2.9325   29.020   4.3137 -0.1634598E-02 5.216095 
1 1 1   10   37   31 o   12.499   3.8031   0.2561   1.3317   2.1780   2.2979  -2.3931   3.1672   14.145   5.5597   10.853   5.1906 3.292651 7.606126 
1 1 1   10   37   32 o   13.792   3.9631   1.9274   1.2203   2.4392   2.0521   1.1766   3.0106   14.254   5.3375   13.329   5.8596 0.9253693 7.926202 
1 1 1   10   38    0 o   44.532   2.6517   20.154   1.6482   24.677   3.3976   15.891   3.2010   49.450   3.4354   39.614   4.0403 9.836414 5.303357 
1 1 1   10   38    1 o   38.527   2.8957   14.994   1.5719   13.173   2.9798   17.028   3.3270   36.053   4.1326   41.001   4.0572 -4.947624 5.791306 
1 1 1   10   38    2 o   51.811   2.3536   27.345   1.7006   31.764   3.3423   22.767   3.4621   56.160   2.9757   47.461   3.6473 8.699211 4.707213 
1 1 1   10   38    3 o   12.397   3.8451  -0.9892   1.2944  -2.4177   2.2794   0.8878   2.9952   9.6936   4.5548   15.101   6.1963 -5.407514 7.690280 
1 1 1   10   38    4 o   50.184   1.7560   24.718   0.8146   24.158   1.0691   26.508   3.4222   49.126   1.0881   51.242   3.3392 -2.116154 3.512042 
1 1 1   10   38    5 o   61.260   1.8162   38.567   1.1783   39.693   1.6650   35.841   4.0305   62.954   1.3224   59.567   3.3831 3.387146 3.632413 
1 1 1   10   38    6 o   55.964   1.9732   32.755   1.1478   34.370   1.6189   28.821   3.9444   58.574   1.3820   53.353   3.6965 5.221043 3.946408 
1 1 1   10   38    7 o   43.055   2.4783   21.095   0.9746   23.587   1.3394   14.435   3.5789   48.522   1.3802   37.589   4.7606 10.93328 4.956600 
1 1 1   10   38    8 o   68.238   2.0594   47.274   1.4658   47.677   2.0429   46.249   5.1886   68.972   1.4809   67.503   3.8432 1.469276 4.118705 
1 1 1   10   38    9 o   28.409   3.3012   8.1621   0.8639   7.9104   1.1459   8.9334   3.5113   28.062   2.0417   28.756   6.2788 -0.6939507 6.602415 
1 1 1   10   38   10 o   38.915   2.6364   16.433   0.9755   17.596   1.3363   13.289   3.6127   41.887   1.5951   35.942   5.0258 5.945881 5.272823 
1 1 1   10   38   11 o   72.360   1.3636   52.332   1.3862   48.872   2.5559   56.433   3.0290   69.775   1.8315   74.946   2.0208 -5.171577 2.727287 
1 1 1   10   38   12 o   42.736   1.3781   18.356   0.8324   18.767   1.6497   17.937   1.6804   43.223   1.9083   42.249   1.9886 0.9741135 2.756143 
1 1 1   10   38   13 o   37.283   1.4443   14.102   0.7520   15.993   1.4623   12.101   1.5483   39.899   1.8325   34.668   2.2330 5.231670 2.888661 
1 1 1   10   38   14 o   15.073   3.2123   2.3355   0.7433   1.8186   1.3855   2.9338   1.6036   13.527   4.4375   16.619   4.6459 -3.092061 6.424615 
1 1 1   10   38   15 o   50.184   1.3964   25.243   0.9600   24.668   1.6650   26.026   2.2671   49.555   1.6800   50.812   2.2309 -1.257904 2.792706 
1 1 1   10   38   16 o   36.336   1.7813   13.369   0.9085   13.541   1.7050   13.173   1.9446   36.617   2.3281   36.055   2.6967 0.5624352 3.562616 
1 1 1   10   38   17 o   25.708   2.5647   6.8387   0.9185   7.4650   1.7357   6.1348   1.9507   27.041   3.2094   24.376   4.0014 2.665274 5.129414 
1 1 1   10   38   18 o   21.824   2.9800   5.1687   0.8925   3.0382   1.7388   7.4158   1.8340   16.774   4.8866   26.874   3.4122 -10.09968 5.959979 
1 1 1   10   38   19 o   40.807   1.9764   17.139   1.1061   18.146   1.9814   15.867   2.5037   42.297   2.3423   39.317   3.1840 2.980129 3.952739 
1 1 1   10   38   20 o   41.577   1.7662   17.588   1.0333   17.544   1.9538   17.636   2.1934   41.563   2.3504   41.590   2.6369 -0.2659988E-01 3.532385 
1 1 1   10   38   21 o   42.873   1.6135   18.580   0.9698   19.965   2.1412   17.434   1.7725   44.284   2.4175   41.462   2.1376 2.822189 3.227021 
1 1 1   10   38   22 o   55.412   1.6429   31.188   1.2845   33.899   2.7095   28.745   2.4422   57.685   2.3485   53.140   2.2979 4.545795 3.285740 
1 1 1   10   38   23 o   14.744   3.4144   2.0436   0.9124   3.8861   1.9016   0.3441   1.7541   18.518   5.0121   10.970   4.6381 7.548463 6.828828 
1 1 1   10   38   24 o   23.325   3.1308   5.9845   0.9774   5.4712   1.7234   6.6570   2.2579   22.355   3.9991   24.295   4.8182 -1.939535 6.261626 
1 1 1   10   38   25 o   24.665   3.2933   6.8177   1.1195   7.0226   2.1381   6.5925   2.3501   25.442   4.2020   23.888   5.0722 1.554068 6.586664 
1 1 1   10   38   26 o   14.874   3.7421   2.3077   0.9644   2.5252   1.5421   1.9446   2.5743   14.988   4.6577   14.760   5.8582 0.2289543 7.484113 
1 1 1   10   38   27 o   13.013   3.6184   1.3846   0.9894   2.3839   2.1320   0.5192   1.8463   14.828   5.4617   11.199   4.7477 3.628984 7.236749 
1 1 1   10   38   28 o   64.954   1.7942   43.937   1.6475   43.223   3.2317   44.679   3.3608   64.447   2.5073   65.461   2.5670 -1.014969 3.588310 
1 1 1   10   38   29 o   27.027   3.3029   8.1566   1.1920   5.1487   1.9937   12.629   2.9645   20.713   4.8860   33.341   4.4457 -12.62778 6.605855 
1 1 1   10   38   30 o   12.432   4.0304   0.1148   1.3654   0.1167   1.9999   0.1106   4.3039   10.731   4.7415   14.134   6.5188 -3.402575 8.060739 
1 1 1   10   38   31 o   26.268   2.8734   7.8316   1.0624   8.3374   2.2825   7.3912   1.9876   26.917   4.2399   25.618   3.8792 1.298468 5.746760 
1 1 1   10   39    0 o   61.097   2.2763   37.375   1.9470   41.524   4.3561   34.022   3.5205   64.106   3.3976   58.089   3.0303 6.017704 4.552595 
1 1 1   10   39    1 o   24.457   3.8851   6.4801   1.4270   10.122   2.7279   2.4852   2.9921   31.548   4.3234   17.365   6.4564 14.18337 7.770295 
1 1 1   10   39    2 o   78.063   2.2388   61.514   2.4706   63.836   4.9613   59.210   4.9213   79.541   3.1187   76.584   3.2130 2.957451 4.477687 
1 1 1   10   39    3 o   58.022   2.3651   33.985   1.9348   33.242   3.6803   34.809   4.0796   57.379   3.2070   58.666   3.4770 -1.287228 4.730133 
1 1 1   10   39    4 o   19.770   3.1396   5.0828   0.5111   5.9228   0.6205   1.1612   2.8969   24.318   1.2759   15.222   6.1481 9.095551 6.279140 
1 1 1   10   39    5 o   16.907   3.8184   1.8244   1.0253  -0.3717   1.5176   6.3990   3.1611   9.4613   4.1598   24.353   6.4044 -14.89184 7.636772 
1 1 1   10   39    6 o   49.725   1.8846   23.233   0.9440   21.375   1.2626   28.739   3.7417   46.187   1.3668   53.262   3.5125 -7.074387 3.769107 
1 1 1   10   39    7 o   64.949   1.9468   42.947   1.2917   43.450   1.7848   41.629   4.6756   65.850   1.3552   64.048   3.6501 1.802116 3.893556 
1 1 1   10   39    8 o   66.942   1.6488   46.222   1.3590   49.032   2.1350   41.300   3.7386   69.930   1.5266   63.954   2.9229 5.975929 3.297523 
1 1 1   10   39    9 o   74.080   2.1244   54.148   1.6491   52.491   2.2764   58.503   5.9843   72.348   1.5732   75.813   3.9467 -3.464554 4.248722 
1 1 1   10   39   10 o   82.036   1.9689   68.070   1.8402   68.309   2.6849   67.550   5.8491   82.517   1.6269   81.555   3.5860 0.9617081 3.937762 
1 1 1   10   39   11 o   40.699   2.7114   16.944   1.0666   17.007   1.4377   16.764   4.1318   41.155   1.7467   40.242   5.1337 0.9132538 5.422731 
1 1 1   10   39   12 o   46.909   1.4448   22.056   0.9498   21.132   1.7418   23.163   2.0890   45.852   1.8994   47.966   2.1775 -2.113869 2.889531 
1 1 1   10   39   13 o   15.628   3.1302   2.5610   0.7527   1.6435   1.5544   3.4222   1.4592   13.334   4.6876   17.922   4.1495 -4.587686 6.260352 
1 1 1   10   39   14 o   16.822   3.0724   2.9880   0.7263   2.5651   1.2902   3.5328   1.6620   15.516   4.0968   18.128   4.5797 -2.611951 6.144727 
1 1 1   10   39   15 o   30.438   2.0332   9.6395   0.8427   11.502   1.5821   7.5172   1.8033   33.740   2.3445   27.137   3.3225 6.602875 4.066442 
1 1 1   10   39   16 o   13.963   3.5779   1.0152   1.0725   2.9460   1.6896  -2.3409   2.9368   16.567   4.8141   11.359   5.2944 5.208616 7.155839 
1 1 1   10   39   17 o   12.770   3.4015   1.1889   0.8756   2.0214   1.6435   0.2396   1.8739   14.233   4.8331   11.306   4.7877 2.927132 6.803045 
1 1 1   10   39   18 o   14.895   3.1725   1.9802   0.8112   0.1720   1.4285   4.3561   1.8770   9.8884   4.1834   19.902   4.7705 -10.01386 6.344913 
1 1 1   10   39   19 o   17.623   3.4910   3.1991   0.8627   2.1135   1.3824   5.0012   2.2948   14.133   4.4135   21.113   5.4100 -6.980351 6.981914 
1 1 1   10   39   20 o   15.657   3.5791   2.4935   0.8792   1.6589   1.4715   3.7325   2.1842   13.029   4.5627   18.285   5.5155 -5.255521 7.158175 
1 1 1   10   39   21 o   68.558   1.6122   48.114   1.5357   50.789   2.8324   44.946   3.3546   70.788   2.0006   66.328   2.5288 4.460854 3.224493 
1 1 1   10   39   22 o   49.048   1.8130   24.771   1.2441   26.367   2.3562   22.985   2.6358   50.839   2.3173   47.257   2.7887 3.581436 3.625903 
1 1 1   10   39   23 o   13.363   3.7548   1.1539   1.1102   2.3562   2.1842  -0.0891   2.2579   15.177   5.5342   11.550   5.0760 3.627439 7.509517 
1 1 1   10   39   24 o   11.287   3.1618   0.5106   0.8176  -0.8540   1.5606   2.0122   1.7172   8.6712   3.9688   13.904   4.9230 -5.232556 6.323562 
1 1 1   10   39   25 o   16.328   4.0337   2.9735   1.1475   3.1795   2.1228   2.7310   2.4975   16.658   5.4928   15.998   5.9086 0.6601267 8.067309 
1 1 1   10   39   26 o   25.505   3.0648   6.9105   1.0360   4.8937   1.6773   10.168   2.7095   20.820   4.1754   30.190   4.4875 -9.370066 6.129525 
1 1 1   10   39   27 o   24.521   3.7175   7.1598   1.2378   6.3683   2.2272   8.1500   2.7863   23.204   4.9458   25.838   5.5514 -2.634703 7.435034 
1 1 1   10   39   28 o   22.370   3.4562   6.0137   1.0619   5.8491   2.1903   6.1686   2.0613   21.902   5.0922   22.837   4.6744 -0.9342651 6.912327 
1 1 1   10   39   29 o   14.681   3.8960   2.4069   1.1179   2.9460   1.9169   1.6527   2.6819   15.532   5.2197   13.830   5.7854 1.701978 7.792037 
1 1 1   10   39   30 o   25.359   3.5602   7.7865   1.2179   6.5280   2.1750   9.3880   2.7679   23.168   4.8502   27.550   5.2131 -4.381287 7.120467 
1 1 1   10   40    0 o   81.177   2.6354   66.701   3.0191   71.602   6.3560   62.266   5.7508   83.993   3.7836   78.361   3.6694 5.632622 5.270705 
1 1 1   10   40    1 o   31.064   3.8495   10.108   1.6452   10.267   3.1273   9.9318   3.4714   31.637   4.9425   30.492   5.9030 1.145002 7.698971 
1 1 1   10   40    2 o   51.459   2.3240   26.789   1.6911   27.043   3.3731   26.533   3.3915   51.708   3.2616   51.209   3.3114 0.4987526 4.647976 
1 1 1   10   40    3 o   51.066   2.7108   26.660   1.9349   31.832   3.9291   21.642   3.8123   56.042   3.5055   46.090   4.1358 9.952782 5.421550 
1 1 1   10   40    4 o   34.087   3.2272   14.912   0.8656   17.575   1.1766   7.4987   3.2747   41.876   1.4048   26.298   6.2996 15.57784 6.454347 
1 1 1   10   40    5 o   32.626   3.0873   10.915   0.7060   10.847   0.8694   11.210   3.7571   32.902   1.3211   32.350   6.0315 0.5527573 6.174516 
1 1 1   10   40    6 o   21.579   3.5272   5.0427   0.7040   5.3084   0.9001   4.0888   3.2317   22.990   1.9576   20.167   6.7774 2.822182 7.054412 
1 1 1   10   40    7 o   28.512   3.2369   8.6545   0.8040   8.8258   1.0598   8.1162   3.3300   29.653   1.7871   27.371   6.2224 2.281921 6.473888 
1 1 1   10   40    8 o   27.576   3.4899   7.0823   0.8972   6.1901   1.1674   10.045   3.8769   24.795   2.3540   30.358   6.5709 -5.562805 6.979846 
1 1 1   10   40    9 o   24.608   3.8744   6.0699   0.8374   5.8429   1.0598   6.9243   3.9905   24.094   2.1993   25.122   7.4301 -1.027323 7.748782 
1 1 1   10   40   10 o   39.161   2.9110   15.432   1.0978   15.148   1.4684   16.272   4.3499   38.822   1.8912   39.501   5.5062 -0.6782837 5.821908 
1 1 1   10   40   11 o   37.961   2.2606   14.310   0.9165   13.876   1.2780   15.409   3.2410   37.169   1.7191   38.753   4.1815 -1.584194 4.521113 
1 1 1   10   40   12 o   41.744   2.7560   16.380   1.1007   14.921   1.4408   21.102   4.6633   38.519   1.8702   44.970   5.1849 -6.451042 5.511926 
1 1 1   10   40   13 o   16.153   2.9880   2.7876   0.6885   2.7003   1.3087   2.8846   1.4531   15.894   4.0930   16.411   4.3542 -0.5169344 5.975923 
1 1 1   10   40   14 o   41.949   1.7289   17.865   1.0196   19.096   1.9753   16.552   2.1074   43.480   2.2715   40.417   2.6071 3.063156 3.457800 
1 1 1   10   40   15 o   15.022   3.3018   2.2337   0.8216   1.0260   1.5575   3.5819   1.7388   11.897   4.5984   18.147   4.7395 -6.250646 6.603602 
1 1 1   10   40   16 o   15.795   3.4645   2.5351   0.8791   1.4408   1.6128   3.8461   1.9323   12.868   4.7490   18.722   5.0457 -5.854366 6.929081 
1 1 1   10   40   17 o   22.271   2.9518   5.3022   0.8867   5.4497   1.5852   5.1149   2.0122   22.974   3.4499   21.567   4.7907 1.406467 5.903625 
1 1 1   10   40   18 o   28.709   2.2926   8.4828   0.9302   8.0978   1.8155   8.8873   1.9077   28.042   3.2372   29.375   3.2472 -1.332594 4.585114 
1 1 1   10   40   19 o   27.754   2.2444   7.9272   0.8557   7.8152   1.4991   8.0763   1.9937   27.640   2.7119   27.868   3.5771 -0.2276382 4.488861 
1 1 1   10   40   20 o   19.753   3.7856   4.4118   1.0698   4.4145   1.8801   4.4083   2.4822   19.884   4.7796   19.623   5.8718 0.2610569 7.571185 
1 1 1   10   40   21 o   34.893   2.3240   12.661   1.1054   12.626   1.9169   12.709   2.6112   35.045   2.7350   34.741   3.7581 0.3035011 4.647907 
1 1 1   10   40   22 o   66.568   1.6635   45.386   1.5640   46.731   3.0751   43.994   3.1826   67.623   2.2737   65.513   2.4290 2.109497 3.327093 
1 1 1   10   40   23 o   11.679   3.4466   0.3604   0.9990   1.5667   1.9692  -0.8817   2.0275   13.346   5.1680   10.011   4.5615 3.335489 6.893214 
1 1 1   10   40   24 o   10.767   3.3660  -0.4074   0.9178  -1.4316   1.4438   1.3793   2.5190   7.6358   3.5986   13.899   5.6893 -6.263333 6.731932 
1 1 1   10   40   25 o   42.396   2.1900   18.830   1.3059   16.487   2.4207   21.575   2.8355   39.577   3.0582   45.216   3.1355 -5.638214 4.379956 
1 1 1   10   40   26 o   37.532   1.9498   14.720   1.0269   14.435   1.9077   15.053   2.2241   37.254   2.5604   37.810   2.9412 -0.5560417 3.899560 
1 1 1   10   40   27 o   12.547   3.7325   0.7337   1.1943   2.0552   2.1903  -0.8509   2.6266   14.001   5.4446   11.093   5.1073 2.907480 7.465078 
1 1 1   10   40   28 o   30.910   2.4545   10.298   1.0606   9.4003   1.9108   11.419   2.3839   29.572   3.2307   32.248   3.6962 -2.675188 4.909088 
1 1 1   10   40   29 o   13.832   3.9853   1.7213   1.2468   0.5315   2.3255   3.0966   2.6880   11.847   5.1794   15.816   6.0584 -3.969181 7.970570 
1 1 1   10   40   30 f   10.523   3.5560  -2.7840   1.4920  -0.3318   2.2057  -7.9104   4.6111   10.499   4.7768   10.548   5.2691 -0.4914474E-01 7.112045 
1 1 1   10   41    0 o   11.868   3.8752  -2.4452   1.5442  -1.3701   2.9368  -3.6372   3.2563   12.372   5.5864   11.365   5.3721 1.006956 7.750322 
1 1 1   10   41    1 o   64.088   2.4786   41.603   2.2421   45.730   4.6479   37.758   4.3315   67.166   3.4601   61.009   3.5499 6.156124 4.957176 
1 1 1   10   41    2 f   14.984   4.2704  -0.0989   1.5248  -2.9891   2.7402   3.5267   3.4376   10.506   4.9532   19.462   6.9578 -8.955326 8.540841 
1 1 1   10   41    3 f   24.935   4.5271   6.7739   1.6027   7.3482   2.9399   6.0856   3.5236   26.124   5.7805   23.747   6.9687 2.377474 9.054154 
1 1 1   10   41    4 o   32.250   3.9772   11.460   1.6604   13.975   2.9676   8.2667   3.7693   37.032   4.0068   27.469   6.8715 9.562412 7.954347 
1 1 1   10   41    5 o   14.839   3.7976   1.5984   0.5845   1.6404   0.6881   1.3609   3.8830   12.501   2.8193   17.176   7.0526 -4.674510 7.595295 
1 1 1   10   41    6 o   36.176   2.5118   12.770   0.8122   12.306   1.0506   14.349   3.5789   35.029   1.4997   37.322   4.7945 -2.293507 5.023600 
1 1 1   10   41    7 o   31.355   3.3437   10.663   0.9053   11.013   1.1981   9.5816   3.7048   33.111   1.8092   29.599   6.4380 3.512062 6.687320 
1 1 1   10   41    8 o   12.231   3.8375   0.2057   0.8104   0.2212   1.0260   0.1475   3.8554   8.7148   3.6076   15.748   6.7743 -7.033351 7.674991 
1 1 1   10   41    9 o   27.761   3.7436   10.117   0.9260   11.987   1.2319   4.4544   3.7294   34.540   1.7832   20.982   7.2718 13.55792 7.487288 
1 1 1   10   41   10 o   50.568   2.4171   25.761   1.2029   25.445   1.6251   26.662   4.6295   50.339   1.6142   50.798   4.5568 -0.4592323 4.834243 
1 1 1   10   41   11 o   14.314   3.4882   1.3618   0.8627   2.6665   1.1213  -2.9921   3.7417   15.843   3.6169   12.784   5.9656 3.058410 6.976428 
1 1 1   10   41   12 o   38.186   2.8102   14.581   1.1272   14.011   1.5575   16.073   4.0796   37.278   2.0890   39.094   5.2177 -1.816185 5.620367 
1 1 1   10   41   13 o   16.361   3.8735   2.3844   0.9910   3.2563   1.3302  -0.1628   3.8861   17.441   3.9104   15.280   6.6877 2.161317 7.747031 
1 1 1   10   41   14 o   27.303   2.3274   7.7647   0.8760   9.4986   1.7234   5.9720   1.7818   30.543   2.8213   24.063   3.7023 6.479929 4.654786 
1 1 1   10   41   15 o   28.074   2.1894   8.0089   0.8465   7.6124   1.4746   8.5432   1.9876   27.344   2.6963   28.805   3.4501 -1.460630 4.378750 
1 1 1   10   41   16 o   15.459   3.4997   2.4463   0.8742   1.5790   1.5821   3.5174   1.9538   13.063   4.7152   17.856   5.1729 -4.793317 6.999471 
1 1 1   10   41   17 o   17.467   2.9228   3.3747   0.7531   1.8309   1.6957   4.6080   1.3548   13.778   4.8907   21.156   3.2019 -7.377355 5.845622 
1 1 1   10   41   18 o   34.942   1.7265   12.431   0.8368   12.518   1.8893   12.362   1.5022   34.979   2.7006   34.904   2.1519 0.7532501E-01 3.453084 
1 1 1   10   41   19 o   13.233   3.6486   1.3654   0.9860   1.5698   1.8555   1.1336   2.1043   13.397   5.0619   13.070   5.2561 0.3266039 7.297225 
1 1 1   10   41   20 o   11.756   3.8120  -0.9810   1.3095  -0.6298   2.0521  -1.6005   3.6188   10.456   4.6982   13.057   6.0043 -2.601383 7.623977 
1 1 1   10   41   21 o   30.460   2.1718   9.5552   0.9211   12.405   2.0521   7.2346   1.6712   34.580   2.9672   26.340   3.1723 8.239634 4.343691 
1 1 1   10   41   22 o   24.988   3.3981   7.4842   1.0770   9.1945   1.8125   4.9797   2.6542   29.682   3.0532   20.294   6.0718 9.388138 6.796184 
1 1 1   10   41   23 o   13.967   3.7757   1.7962   1.0440   2.2671   2.1350   1.3455   2.0429   14.855   5.4662   13.079   5.2100 1.775330 7.551334 
1 1 1   10   41   24 o   27.610   3.0605   8.3509   1.1801   7.6892   2.1228   9.1791   2.6573   26.581   3.9930   28.639   4.6393 -2.057791 6.120986 
1 1 1   10   41   25 o   22.589   3.5718   6.0303   1.1061   5.5572   2.0521   6.5833   2.3992   21.747   4.8439   23.432   5.2506 -1.684526 7.143659 
1 1 1   10   41   26 o   15.041   4.1537   2.4755   1.2714   2.4852   2.3255   2.4637   2.8047   14.885   5.6544   15.197   6.0861 -0.3116941 8.307373 
1 1 1   10   41   27 o   12.623   4.0085  -0.1445   1.4902   0.9308   2.4054  -1.8954   3.9168   12.662   5.3954   12.584   5.9297 0.7778072E-01 8.017003 
1 1 1   10   41   28 f   17.106   3.9338   3.6860   1.0524   3.5205   1.6957   3.9567   2.7740   16.960   4.7892   17.251   6.2421 -0.2906666 7.867666 
1 1 1   10   41   29 o   14.030   3.7671   2.2667   1.0361   2.5221   1.9446   1.9753   2.2180   14.446   5.2263   13.614   5.4268 0.8318081 7.534235 
1 1 1   10   42    0 o   62.920   2.5936   40.317   2.2999   45.149   4.7002   35.687   4.5035   66.656   3.5257   59.184   3.8047 7.472088 5.187131 
1 1 1   10   42    1 o   14.789   4.3668   0.6012   1.5364   1.2718   3.0290  -0.0891   3.1181   15.521   6.2794   14.057   6.0699 1.464463 8.733548 
1 1 1   10   42    2 o   16.366   4.4829   1.9046   1.4825   2.4515   2.6450   1.2073   3.3731   16.665   6.0887   16.067   6.5813 0.5972519 8.965817 
1 1 1   10   42    3 f   19.261   4.7013   3.3748   1.6178   1.4100   3.0228   5.6371   3.4806   15.684   6.3028   22.837   6.9773 -7.153184 9.402577 
1 1 1   10   42    4 o   38.836   3.4558   15.879   1.8373   18.395   3.4345   12.985   3.9506   42.404   4.0497   35.267   5.6009 7.137024 6.911584 
1 1 1   10   42    5 o   28.102   3.4729   11.015   0.7212   12.933   0.9247   4.2148   3.2778   35.920   1.2871   20.285   6.8255 15.63498 6.945800 
1 1 1   10   42    6 o   26.607   3.6613   8.9301   0.7649   10.012   0.9708   4.9121   3.6065   31.586   1.5367   21.628   7.1596 9.957808 7.322608 
1 1 1   10   42    7 o   31.062   3.2296   8.8969   0.8553   7.8981   1.0844   12.626   4.0489   28.023   1.9349   34.101   6.1625 -6.077751 6.459141 
1 1 1   10   42    8 o   34.394   2.5449   10.692   0.8871   9.1484   1.1735   15.471   3.6342   30.152   1.9460   38.635   4.7032 -8.482542 5.089890 
1 1 1   10   42    9 o   43.627   2.4485   18.110   1.0646   16.653   1.4193   22.484   4.2609   40.698   1.7436   46.555   4.5761 -5.856979 4.897079 
1 1 1   10   42   10 o   12.380   3.7361  -0.1561   1.0501  -1.3148   1.6251   1.9599   2.9676   8.5662   3.9718   16.194   6.3291 -7.627320 7.472108 
1 1 1   10   42   11 o   21.739   3.9323   5.4109   0.9783   6.3099   1.2749   2.4453   4.2056   24.955   2.5544   18.523   7.4382 6.431290 7.864596 
1 1 1   10   42   12 o   24.055   4.0445   6.1885   0.8758   6.1993   1.1028   6.1471   4.2547   24.761   2.2270   23.349   7.7764 1.411957 8.088960 
1 1 1   10   42   13 o   18.095   3.9583   3.2948   0.9882   3.9598   1.3025   1.2042   4.0950   19.342   3.4951   16.848   7.1032 2.493801 7.916541 
1 1 1   10   42   14 o   22.980   4.0722   6.1309   1.0487   6.8413   1.3824   3.8984   4.3438   25.911   2.6676   20.050   7.6952 5.861166 8.144495 
1 1 1   10   42   15 o   17.637   3.2054   3.3194   0.8773   1.3425   1.6742   5.4958   1.8432   12.715   4.8072   22.559   4.2413 -9.843307 6.410753 
1 1 1   10   42   16 o   18.217   3.3899   3.6737   0.8850   3.7786   1.7050   3.5604   1.8401   18.510   4.6161   17.925   4.9656 0.5845661 6.779742 
1 1 1   10   42   17 o   15.546   3.8105   2.1458   1.1173   3.4836   1.7480  -0.2243   3.0966   17.703   4.8117   13.388   5.9099 4.314224 7.620967 
1 1 1   10   42   18 o   12.300   3.2813   1.1407   0.8161   0.1352   1.9261   1.8801   1.4162   11.137   4.7895   13.463   4.4864 -2.325633 6.562550 
1 1 1   10   42   19 o   17.876   3.3130   3.5667   0.8385   3.8461   1.8831   3.3423   1.5114   18.420   4.9888   17.332   4.3606 1.087294 6.625960 
1 1 1   10   42   20 o   35.816   2.2202   13.312   1.1151   10.853   2.0859   16.137   2.3962   32.231   3.2358   39.400   3.0408 -7.168987 4.440395 
1 1 1   10   42   21 o   21.252   3.7461   5.3316   1.1169   5.8276   1.9692   4.6817   2.5805   22.784   4.4810   19.719   6.0044 3.064484 7.492173 
1 1 1   10   42   22 o   18.574   3.7463   4.0172   1.1076   5.6218   2.1074   2.2395   2.3347   22.137   4.8907   15.011   5.6763 7.125211 7.492619 
1 1 1   10   42   23 f   13.700   3.8110   1.6816   1.0568   1.6189   1.8094   1.7695   2.5405   13.080   4.9821   14.319   5.7682 -1.238309 7.621936 
1 1 1   10   42   24 o   14.790   3.9959   2.2884   1.1645   2.1105   2.2333   2.4822   2.4330   14.380   5.5182   15.199   5.7807 -0.8191433 7.991724 
1 1 1   10   42   25 o   21.745   3.6655   5.8092   1.1033   6.3590   1.8401   4.9859   2.7556   24.035   3.8280   19.456   6.2523 4.579432 7.331086 
1 1 1   10   42   26 o   21.587   3.6154   5.5719   1.2137   2.3747   2.2610   9.2774   2.6204   14.699   5.5779   28.474   4.6014 -13.77453 7.230889 
1 1 1   10   42   27 o   14.655   3.6762   2.4422   0.9852   1.3117   1.8524   3.7263   2.1043   12.214   4.9233   17.095   5.4607 -4.881502 7.352431 
1 1 1   10   42   28 o   16.477   4.1827   3.5509   1.2423   3.3853   2.4146   3.7263   2.5590   16.185   5.8269   16.770   6.0024 -0.5845432 8.365486 
1 1 1   10   43    0 o   36.653   3.5932   13.874   1.8449   13.019   3.3638   14.911   4.0858   35.498   4.7380   37.809   5.4032 -2.310440 7.186364 
1 1 1   10   43    1 f   61.312   2.8817   38.582   2.4904   42.602   5.0289   34.637   4.9336   64.546   3.8956   58.078   4.2474 6.467228 5.763319 
1 1 1   10   43    2 o   25.800   4.1281   7.2912   1.6445   11.965   3.2287   2.4392   3.3515   34.018   4.7455   17.582   6.7561 16.43632 8.256224 
1 1 1   10   43    3 o   28.365   4.5987   8.9351   1.8092   10.122   3.4406   7.6186   3.8154   30.585   5.8341   26.144   7.1101 4.440094 9.197317 
1 1 1   10   43    4 o   28.264   4.7255   8.8332   1.8544   8.1930   3.4806   9.5631   3.9690   27.222   6.4779   29.306   6.8816 -2.084656 9.450941 
1 1 1   10   43    5 o   30.217   3.6695   10.315   0.6971   10.641   0.8417   8.7398   4.0581   32.576   1.2919   27.858   7.2243 4.718214 7.338962 
1 1 1   10   43    6 o   15.981   4.3104   0.7670   1.2210  -1.4193   1.7510   5.8030   4.0335   8.8886   4.1219   23.073   7.5715 -14.18476 8.620792 
1 1 1   10   43    7 o   17.999   3.4634   3.5050   0.7506   4.5466   0.9277  -0.9093   3.9322   21.229   2.1851   14.769   6.5731 6.460492 6.926729 
1 1 1   10   43    8 o   38.192   2.8011   14.345   0.9623   13.738   1.2472   16.395   4.2117   36.963   1.6871   39.420   5.3420 -2.456936 5.602129 
1 1 1   10   43    9 o   44.580   2.5216   20.887   1.1135   21.476   1.5299   19.311   4.0919   46.212   1.6553   42.948   4.7637 3.263527 5.043123 
1 1 1   10   43   10 o   24.202   4.0918   7.1030   1.1091   8.3558   1.4715   3.2686   4.5035   28.696   2.5639   19.707   7.7715 8.988607 8.183510 
1 1 1   10   43   11 o   18.640   3.8555   3.5179   0.9609   4.5343   1.2196  -0.2580   4.5312   21.087   2.8918   16.193   7.1482 4.894173 7.711002 
1 1 1   10   43   12 o   10.611   3.6243  -2.5423   1.2502  -1.6189   1.7725  -4.7524   4.2424   8.6859   4.0689   12.537   5.9989 -3.851213 7.248617 
1 1 1   10   43   13 o   10.828   3.7635  -1.7111   0.9832  -1.7603   1.2595  -1.5360   4.4820   6.7178   3.2274   14.938   6.8000 -8.220040 7.526990 
1 1 1   10   43   14 o   42.950   3.1035   19.949   1.3646   20.641   1.9139   18.229   4.7555   45.143   2.1198   40.758   5.8338 4.384899 6.206949 
1 1 1   10   43   15 o   26.954   4.2795   6.7390   1.2093   4.5312   1.6036   13.511   4.9183   20.458   4.0636   33.451   7.5328 -12.99302 8.559033 
1 1 1   10   43   16 o   15.409   3.3324   2.5763   0.7995   2.1811   1.5944   2.9737   1.6036   14.407   4.7603   16.411   4.6647 -2.003969 6.664839 
1 1 1   10   43   17 o   12.213   3.4024   0.7428   0.8886  -0.4424   1.5514   2.3316   2.0797   9.2543   4.1234   15.171   5.4131 -5.916432 6.804748 
1 1 1   10   43   18 o   21.282   3.1105   5.0311   0.9055   4.4667   1.8033   5.6003   1.8186   19.963   4.6068   22.601   4.1807 -2.637625 6.220996 
1 1 1   10   43   19 o   14.290   3.4124   2.1681   0.8264   1.7787   1.7050   2.5344   1.6036   13.456   4.8912   15.124   4.7595 -1.667768 6.824740 
1 1 1   10   43   20 o   24.512   2.9013   6.4814   0.9553   5.9136   1.6527   7.2591   2.2641   23.640   3.4957   25.384   4.6314 -1.744358 5.802511 
1 1 1   10   43   21 o   17.235   3.9957   3.3983   1.1563   4.1103   2.0490   2.4760   2.6542   18.749   5.2549   15.720   6.0205 3.029095 7.991326 
1 1 1   10   43   22 o   13.633   3.7027   1.1107   1.1080  -1.0199   2.0367   3.6526   2.4299   9.8010   4.5060   17.465   5.8768 -7.664463 7.405446 
1 1 1   10   43   23 o   32.386   2.0896   11.020   0.9495   11.330   2.0613   10.755   1.7603   32.695   3.1523   32.076   2.7439 0.6194992 4.179231 
1 1 1   10   43   24 o   13.704   3.7432   1.9091   1.0260   2.0705   2.2118   1.7695   1.9139   14.130   5.4761   13.279   5.1047 0.8510809 7.486319 
1 1 1   10   43   25 o   18.857   3.9157   4.4569   1.1150   4.8415   2.2518   4.0796   2.2088   19.667   5.5077   18.047   5.5673 1.619703 7.831332 
1 1 1   10   43   26 o   21.839   3.1911   5.6894   0.9761   7.8090   2.0091   3.6864   1.8985   26.493   3.7917   17.184   5.1339 9.309341 6.382275 
1 1 1   10   43   27 o   15.024   4.0256   2.6590   1.1533   1.9476   2.0306   3.5942   2.6696   13.480   5.2422   16.569   6.1108 -3.089411 8.051212 
1 1 1   10   44    0 o   32.246   4.1957   11.294   1.8521   12.574   3.5697   9.9133   3.8492   34.656   5.1501   29.835   6.6251 4.821037 8.391415 
1 1 1   10   44    1 o   54.781   2.8254   30.831   2.1798   31.540   4.6295   30.201   4.1195   55.301   4.1857   54.261   3.7961 1.040447 5.650708 
1 1 1   10   44    2 o   30.208   4.5460   10.112   1.8849   8.8166   3.6495   11.495   3.8984   28.092   6.6004   32.325   6.2531 -4.233477 9.092098 
1 1 1   10   44    3 o   44.951   3.1244   20.672   1.9634   17.212   3.5205   25.034   4.4390   40.790   4.3154   49.113   4.5192 -8.322922 6.248715 
1 1 1   10   44    4 o   23.519   4.9745   6.1829   1.7945   6.8444   3.3546   5.4221   3.8584   24.705   6.6439   22.333   7.4054 2.371811 9.948908 
1 1 1   10   44    5 o   23.496   3.8740   5.5456   0.5844   5.4159   0.6820   6.3222   4.0827   23.223   1.4683   23.768   7.6076 -0.5445290 7.747995 
1 1 1   10   44    6 o   33.798   3.0150   10.389   0.7838   9.4556   0.9585   14.580   4.3008   30.673   1.5624   36.922   5.8241 -6.248772 6.030059 
1 1 1   10   44    7 o   15.547   3.5881   2.0747   0.7753   2.9245   0.9585  -1.5237   4.0581   16.699   2.9768   14.394   6.5296 2.305024 7.176114 
1 1 1   10   44    8 o   21.773   4.2185   4.6504   0.9199   4.3592   1.1581   5.7754   4.4728   20.694   2.7983   22.852   7.9595 -2.158436 8.437050 
1 1 1   10   44    9 o   14.043   3.8231   1.1599   0.8245   0.2120   1.1182   3.8216   3.1396   8.9675   3.7425   19.119   6.6676 -10.15101 7.646132 
1 1 1   10   44   10 o   35.617   3.2290   12.508   1.0359   11.732   1.3394   15.157   4.5711   34.082   1.9650   37.153   6.1518 -3.071136 6.457968 
1 1 1   10   44   11 f   18.945   4.2172   3.6592   1.0462   3.8922   1.3793   2.9276   4.3315   19.061   3.7519   18.830   7.5540 0.2308254 8.434434 
1 1 1   10   44   12 o   12.125   4.0448  -0.6362   0.9952  -0.8325   1.2657   0.0860   4.6571   7.7839   3.5675   16.466   7.2605 -8.681570 8.089629 
1 1 1   10   44   13 o   31.103   4.3215   9.9110   1.1670   9.0255   1.4899   13.111   5.3852   29.764   2.5029   32.442   8.2727 -2.677916 8.643027 
1 1 1   10   44   14 o   23.034   3.9467   6.5933   1.1600   8.2237   1.5852   2.1443   4.3254   28.322   2.7985   17.747   7.3806 10.57435 7.893364 
1 1 1   10   44   15 o   16.726   4.6663   1.9800   0.9784   1.0260   1.2134   5.9505   5.0504   10.996   4.1070   22.456   8.3804 -11.46024 9.332663 
1 1 1   10   44   16 o   24.646   4.4279   6.7956   1.1811   6.6171   1.5606   7.3513   4.8568   25.283   3.0863   24.010   8.3007 1.272957 8.855865 
1 1 1   10   44   17 o   15.964   4.5212   2.1079   1.2510   1.4991   1.7541   3.6219   4.3622   12.983   4.9170   18.945   7.5888 -5.962243 9.042495 
1 1 1   10   44   18 o   14.178   3.4843   1.7180   0.9828   3.4867   1.8463  -0.2949   2.1012   17.453   5.0197   10.904   4.8336 6.549144 6.968517 
1 1 1   10   44   19 o   26.532   2.7959   7.5832   1.0452   8.2514   2.0859   6.9120   2.0951   27.798   3.7519   25.265   4.1462 2.532894 5.591761 
1 1 1   10   44   20 o   23.192   3.5442   6.2247   1.1459   7.3390   2.1565   4.9613   2.4453   26.042   4.1406   20.342   5.7534 5.699961 7.088465 
1 1 1   10   44   21 o   14.328   3.6516   2.0639   0.9969   2.9215   1.7295   0.8970   2.3531   15.877   4.9323   12.779   5.3859 3.097817 7.303133 
1 1 1   10   44   22 o   17.864   3.5958   3.7461   0.9953   5.4528   2.1228   2.2395   1.8739   21.417   5.0350   14.311   5.1351 7.105781 7.191698 
1 1 1   10   44   23 o   13.138   4.2045   0.2427   1.5127  -0.0430   2.3654   0.7496   4.1963   11.436   5.0937   14.841   6.6907 -3.404642 8.409034 
1 1 1   10   44   24 o   29.236   3.2168   10.022   1.2074   11.179   2.1166   8.4849   2.8109   32.268   3.2798   26.204   5.5349 6.063705 6.433648 
1 1 1   10   44   25 o   13.285   3.8851   0.9210   1.2795  -1.3025   2.4269   3.4007   2.7064   10.201   4.7755   16.369   6.1296 -6.168200 7.770295 
1 1 1   10   44   26 o   12.689   3.6752   1.2965   1.0796   2.0029   1.9507   0.4209   2.4177   13.528   5.1670   11.851   5.2279 1.676356 7.350412 
1 1 1   10   45    0 o   21.438   4.9281   4.8509   1.8187   6.8106   3.3331   2.4975   4.0028   24.566   6.6299   18.310   7.2931 6.255322 9.856169 
1 1 1   10   45    1 o   44.829   3.3403   21.157   2.0970   23.581   4.0950   18.613   4.2977   47.649   4.2970   42.009   5.1152 5.639580 6.680543 
1 1 1   10   45    2 o   26.209   4.7245   7.8448   1.8573   11.062   3.6557   4.5220   3.7755   31.648   5.9933   20.770   7.3052 10.87855 9.449038 
1 1 1   10   45    3 o   15.602   4.7049   0.6370   1.8117   0.6328   3.2993   0.6420   4.0182   14.971   6.3470   16.233   6.9471 -1.261915 9.409888 
1 1 1   10   45    4 o   29.057   4.8619   9.6213   1.9533   9.1208   3.5850   10.221   4.2916   28.408   6.4550   29.706   7.2722 -1.297861 9.723750 
1 1 1   10   45    5 o   39.061   3.4008   16.181   1.8429   20.367   3.8062   12.251   3.5727   44.192   4.3064   33.931   5.2647 10.26150 6.801678 
1 1 1   10   45    6 o   24.751   4.0633   5.7352   0.7481   5.1794   0.8970   8.5279   4.5066   22.653   1.9799   26.849   7.8817 -4.196245 8.126590 
1 1 1   10   45    7 o   14.662   3.5902   1.6056   0.8109   2.5805   1.0107  -2.3501   4.1011   15.560   3.3439   13.765   6.3543 1.794656 7.180440 
1 1 1   10   45    8 o   24.411   4.1706   6.4934   0.9733   6.5034   1.2442   6.4573   4.4698   25.296   2.4592   23.527   7.9705 1.769266 8.341232 
1 1 1   10   45    9 o   21.308   3.9724   4.9938   0.9044   5.3053   1.1581   3.8830   4.1288   22.828   2.5366   19.787   7.5290 3.041525 7.944809 
1 1 1   10   45   10 o   10.022   3.1810  -1.6404   0.9026   0.6636   1.1612  -9.6799   4.0520   10.047   3.9512   9.9972   4.9862 0.4990864E-01 6.361936 
1 1 1   10   45   11 o   11.884   3.5245  -0.4978   1.0197   1.4899   1.3548  -6.5464   4.1226   12.449   4.3762   11.318   5.5260 1.131762 7.048997 
1 1 1   10   45   12 o   15.649   4.6631   0.8988   1.3421  -0.6052   1.8463   4.9029   4.9152   9.9773   4.4705   21.320   8.1849 -11.34301 9.326197 
1 1 1   10   45   13 o   11.616   3.9175  -0.5428   0.9065  -0.4577   1.1244  -0.8970   4.6787   7.7378   3.4773   15.495   7.0210 -7.757452 7.834927 
1 1 1   10   45   14 o   16.953   4.5354   2.6059   1.1684   2.3224   1.5667   3.4376   4.5957   14.697   4.7136   19.209   7.7499 -4.512358 9.070747 
1 1 1   10   45   15 o   14.435   4.2562   1.0391   1.1948   1.8340   1.5636  -1.5360   5.0657   13.459   4.7044   15.412   7.0943 -1.952781 8.512319 
1 1 1   10   45   16 o   13.182   3.8264  -0.1153   1.2272   2.1504   1.6589  -6.5556   4.7155   14.247   4.8557   12.117   5.9150 2.129943 7.652796 
1 1 1   10   45   17 o   17.369   4.5899   2.8734   1.2169   1.6712   1.6957   5.9290   4.3100   13.181   4.8685   21.558   7.7825 -8.376711 9.179890 
1 1 1   10   45   18 o   17.438   4.6232   2.9046   1.4265   3.6925   1.9108   0.5837   5.6279   17.832   5.0994   17.045   7.7130 0.7871323 9.246329 
1 1 1   10   45   19 o   30.597   2.6583   10.058   1.1323   10.568   2.1043   9.4648   2.4515   31.658   3.3236   29.537   4.1498 2.120668 5.316682 
1 1 1   10   45   20 o   13.353   3.7267   1.4380   1.0750   2.3685   2.0859   0.4485   2.2180   14.800   5.4071   11.905   5.1299 2.894719 7.453341 
1 1 1   10   45   21 o   28.368   3.1423   9.3174   1.1687   11.511   2.2211   6.8813   2.4668   32.804   3.3853   23.932   5.2948 8.872732 6.284505 
1 1 1   10   45   22 o   16.455   4.0208   3.3141   1.1440   3.6342   2.1473   2.9491   2.4484   17.116   5.5212   15.794   5.8468 1.321760 8.041632 
1 1 1   10   45   23 o   26.789   3.3482   8.4528   1.2136   10.998   2.4822   6.0180   2.3747   31.535   3.9355   22.042   5.4178 9.493187 6.696303 
1 1 1   10   45   24 f   9.1481   3.0302  -0.9670   0.8938  -1.2411   2.4054  -0.8049   1.4223   10.210   4.7715   8.0867   3.7365 2.122921 6.060420 
1 1 1   10   45   25 f   16.876   3.6709   3.5735   0.9541   3.7540   2.0920   3.4222   1.7541   17.117   5.4424   16.635   4.9277 0.4816570 7.341790 
1 1 1   10   46    0 o   42.082   3.5371   18.601   2.0794   16.819   3.7294   20.847   4.7002   39.981   4.6639   44.183   5.3189 -4.202038 7.074122 
1 1 1   10   46    1 o   22.500   5.3078   5.6436   1.9891   6.3283   3.4468   4.7094   4.7032   23.498   6.8912   21.501   8.0747 1.997524 10.61552 
1 1 1   10   46    2 o   28.639   4.9552   9.2635   1.9228   7.8059   3.2195   11.425   4.7739   26.241   6.2210   31.036   7.7146 -4.794163 9.910393 
1 1 1   10   46    3 o   38.947   4.3390   17.683   2.1240   22.352   3.8246   11.852   4.7770   46.282   4.1319   31.612   7.6313 14.67030 8.678090 
1 1 1   10   46    4 o   28.705   4.1560   9.4688   1.5613   10.844   2.6296   7.4588   3.8431   32.227   4.0799   25.182   7.2419 7.044861 8.312097 
1 1 1   10   46    5 o   22.346   5.3256   5.5814   2.0889   7.5049   3.8984   3.3608   4.5005   25.177   7.3113   19.514   7.7455 5.662893 10.65121 
1 1 1   10   46    6 o   30.001   3.8903   10.614   0.7799   11.038   0.9523   8.6999   4.3069   33.127   1.4374   26.874   7.6467 6.252756 7.780604 
1 1 1   10   46    7 o   12.579   3.9446   0.4717   0.7838   0.4700   0.9615   0.4792   4.2394   8.9824   3.5755   16.176   7.0325 -7.193602 7.889258 
1 1 1   10   46    8 o   35.407   3.2390   11.702   0.9564   10.494   1.1950   16.546   4.7892   32.234   1.8536   38.579   6.2070 -6.344875 6.477913 
1 1 1   10   46    9 o   34.141   3.7988   13.870   1.1615   15.068   1.5882   10.608   4.3223   38.569   2.0589   29.712   7.3133 8.857203 7.597573 
1 1 1   10   46   10 o   12.618   4.1094  -0.5865   1.2670  -0.3963   1.7510  -1.0844   4.5834   9.9640   4.4153   15.273   6.9320 -5.308579 8.218738 
1 1 1   10   46   11 o   13.942   4.4130   0.0292   1.3480  -0.7588   1.8862   2.0029   4.7247   9.8924   4.4714   17.991   7.6096 -8.098801 8.826076 
1 1 1   10   46   12 o   16.689   4.6895   2.2320   1.1413   1.9507   1.4500   3.2717   5.3606   13.671   4.5397   19.706   8.2072 -6.034400 9.379042 
1 1 1   10   46   13 o   18.625   4.2274   3.6368   1.2229   4.6111   1.6497   0.8448   4.7278   20.493   4.1699   16.757   7.3549 3.735874 8.454723 
1 1 1   10   46   14 o   15.127   4.2718   1.5220   1.2084   2.3808   1.5913  -1.1889   5.0227   14.771   4.7517   15.482   7.1003 -0.7112055 8.543624 
1 1 1   10   46   15 o   29.446   4.3749   7.7956   1.1184   5.6156   1.3885   16.819   5.7477   23.249   2.9862   35.642   8.2244 -12.39306 8.749743 
1 1 1   10   46   16 o   16.965   4.0732   2.5466   1.3590   4.5896   1.9200  -2.4023   4.6510   19.976   4.8480   13.955   6.5469 6.020597 8.146462 
1 1 1   10   46   17 o   32.129   4.5390   12.172   1.4432   11.836   1.9599   13.108   5.4743   33.737   2.9047   30.520   8.6007 3.216829 9.078010 
1 1 1   10   46   18 o   28.234   4.5535   10.635   1.4720   11.855   2.0337   7.4373   5.3299   33.645   3.0223   22.822   8.5909 10.82241 9.106997 
1 1 1   10   46   19 o   16.178   4.7134   2.4243   1.3566   1.7295   1.8524   4.3254   5.0688   13.301   5.0483   19.054   7.9611 -5.753699 9.426805 
1 1 1   10   46   20 o   14.531   3.6047   1.5098   1.1404   3.6587   1.6896  -2.9522   3.5082   17.636   4.7026   11.426   5.4644 6.209921 7.209342 
1 1 1   10   46   21 o   19.688   3.8943   4.8787   1.1256   4.9643   2.1350   4.7831   2.3808   20.034   5.2609   19.341   5.7432 0.6932468 7.788544 
1 1 1   10   46   22 o   13.228   3.7658   1.3919   1.1188   2.4576   2.2118   0.3011   2.2641   14.817   5.5427   11.639   5.0993 3.177870 7.531537 
1 1 1   10   46   23 o   14.847   4.1379   2.3195   1.2762   2.8600   1.9845   1.3455   3.5758   15.301   5.3044   14.393   6.3522 0.9084854 8.275707 
1 1 1   10   46   24 o   13.393   3.3540   1.2848   1.0117  -1.7418   2.2426   3.7724   1.8432   9.3965   4.4494   17.390   5.0201 -7.993140 6.708061 
1 1 1   10   46   25 o   14.310   3.6805   2.1530   1.0349   4.4421   2.3163   0.3041   1.8708   18.075   5.7246   10.545   4.6275 7.530370 7.361073 
1 1 1   10   47    0 o   16.462   4.8941   1.3278   1.9249   1.5268   3.5604   1.0936   4.1902   16.234   6.7203   16.690   7.1168 -0.4563713 9.788263 
1 1 1   10   47    1 o   26.890   5.0222   8.5481   1.9322   8.6845   3.5635   8.3866   4.2209   27.363   6.5820   26.417   7.5872 0.9461594 10.04431 
1 1 1   10   47    2 o   11.700   3.9209  -3.8551   1.6302  -6.2730   2.7863  -0.4454   3.9291   8.5575   4.2493   14.842   6.5906 -6.284533 7.841737 
1 1 1   10   47    3 o   60.178   3.0380   37.884   2.5627   41.229   5.6709   35.125   4.6756   62.411   4.5432   57.945   4.0345 4.465580 6.075981 
1 1 1   10   47    4 o   33.551   4.2394   12.719   1.8879   13.689   3.3577   11.474   4.3131   35.887   4.6782   31.216   7.0713 4.670713 8.478704 
1 1 1   10   47    5 o   15.527   4.6834  -0.0767   1.9650   2.7679   3.6311  -3.4314   4.2824   17.790   6.9901   13.263   6.2351 4.527528 9.366844 
1 1 1   10   47    6 o   22.767   4.0968   4.9133   0.6820   4.4851   0.8049   7.2899   4.4667   21.061   1.9108   24.474   7.9677 -3.413208 8.193645 
1 1 1   10   47    7 o   12.638   4.0097   0.3800   0.8336   0.6298   1.0107  -0.7956   4.7585   9.5076   3.6982   15.768   7.1159 -6.259939 8.019473 
1 1 1   10   47    8 o   26.144   4.1266   8.8725   1.0464   10.113   1.3486   4.5773   4.6694   31.565   2.1362   20.724   7.9720 10.84133 8.253255 
1 1 1   10   47    9 o   15.014   4.3632   1.4919   0.9268   1.0813   1.1581   3.1365   4.6387   11.017   4.0286   19.010   7.7408 -7.992959 8.726383 
1 1 1   10   47   10 o   22.462   4.6053   5.0269   1.0824   4.3162   1.3670   7.7291   5.1978   20.370   3.3555   24.554   8.5776 -4.183819 9.210608 
1 1 1   10   47   11 o   21.924   4.3249   5.3662   1.1300   5.5112   1.4838   4.9029   4.7401   23.027   3.2218   20.821   8.0274 2.206245 8.649782 
1 1 1   10   47   12 o   23.951   4.5277   5.2450   1.1967   2.6143   1.5759   13.548   4.9736   15.357   4.6956   32.545   7.7430 -17.18744 9.055480 
1 1 1   10   47   13 o   25.112   4.5868   7.3579   1.2983   7.2284   1.7295   7.7476   5.2070   26.279   3.2907   23.945   8.5631 2.333454 9.173634 
1 1 1   10   47   14 o   25.857   4.6415   7.5282   1.3052   6.7676   1.7388   9.8181   5.2347   25.338   3.4311   26.377   8.6256 -1.038958 9.282940 
1 1 1   10   47   15 o   25.602   4.7489   7.8786   1.3518   7.7291   1.7725   8.3589   5.6955   27.114   3.2687   24.091   8.9176 3.023085 9.497760 
1 1 1   10   47   16 o   20.002   4.4457   4.5330   1.3453   5.5388   1.7510   1.1981   5.8061   22.385   4.0607   17.618   7.9100 4.767143 8.891455 
1 1 1   10   47   17 o   14.784   4.4239   1.4129   1.2955   1.8831   1.7019  -0.0860   5.4251   13.496   4.8886   16.073   7.3745 -2.577098 8.847731 
1 1 1   10   47   18 f   15.605   4.7626   1.7845   1.3679   0.6267   1.8340   5.1825   5.3821   11.329   4.7639   19.881   8.2484 -8.552328 9.525237 
1 1 1   10   47   19 o   22.484   3.9157   6.6526   1.4873   9.6215   2.1473  -0.0369   4.8384   29.824   3.6000   15.143   6.9550 14.68046 7.831441 
1 1 1   10   47   20 o   16.208   5.0317   2.3131   1.5194   0.6881   2.0091   7.3544   6.2331   11.596   4.9358   20.820   8.7699 -9.224195 10.06348 
1 1 1   10   47   21 o   15.368   4.4831   2.0264   1.4882   2.7525   2.0828   0.2089   5.2132   15.296   5.4212   15.441   7.1417 -0.1447229 8.966255 
1 1 1   10   47   22 o   11.871   3.6045   0.7454   1.0462   0.2765   1.7879   1.4070   2.5221   10.479   4.5615   13.263   5.5822 -2.784227 7.208909 
1 1 1   10   47   23 o   24.022   3.7351   7.2412   1.2395   5.7477   2.3747   8.8719   2.5928   21.077   5.5546   26.966   4.9951 -5.889597 7.470223 
1 1 1   10   48    0 o   14.062   4.4633  -1.1112   1.8710   0.5990   3.1150  -3.6833   4.6848   14.334   6.1249   13.789   6.4938 0.5451717 8.926600 
1 1 1   10   48    1 o   18.972   5.3080   3.1907   2.0731   1.9661   3.6342   4.8169   4.8261   16.729   6.8383   21.215   8.1202 -4.485386 10.61608 
1 1 1   10   48    2 o   42.092   3.6426   19.227   2.1563   21.940   4.4083   16.629   4.2209   45.171   4.8796   39.013   5.4096 6.157536 7.285241 
1 1 1   10   48    3 o   15.726   4.7374  -0.0350   1.9133  -3.0597   3.3823   3.9045   4.4052   11.657   5.4979   19.795   7.7165 -8.138056 9.474792 
1 1 1   10   48    4 o   23.522   5.1165   6.6320   1.8509   6.5864   3.2870   6.6908   4.2363   23.578   6.6712   23.467   7.7595 0.1109428 10.23300 
1 1 1   10   48    5 o   19.934   5.2164   4.3120   1.9495   4.4452   3.5850   4.1533   4.2731   19.942   7.1079   19.926   7.6369 0.1582909E-01 10.43283 
1 1 1   10   48    6 o   14.905   4.6292   0.2059   1.8449  -0.1751   3.3116   0.6851   4.1656   13.801   6.0991   16.009   6.9657 -2.208354 9.258495 
1 1 1   10   48    7 o   33.609   3.1518   9.0979   0.8961   6.8506   1.0967   19.139   4.8998   25.969   2.1115   41.248   5.9395 -15.27858 6.303647 
1 1 1   10   48    8 o   28.504   3.8618   7.1974   0.9385   5.5572   1.1674   13.922   4.7862   23.306   2.5045   33.703   7.3062 -10.39711 7.723524 
1 1 1   10   48    9 o   11.895   3.8590  -0.4044   1.0188   0.5376   1.2841  -4.0212   4.9306   10.035   4.0772   13.755   6.5530 -3.720065 7.717907 
1 1 1   10   48   10 o   12.116   4.0532  -1.2034   1.3358  -0.7465   1.8309  -2.4361   4.9398   9.6667   4.3855   14.565   6.8177 -4.898685 8.106348 
1 1 1   10   48   11 o   12.388   3.9263  -0.4142   1.1464   0.9923   1.4684  -5.4221   5.2285   11.382   4.4514   13.394   6.4690 -2.012738 7.852575 
1 1 1   10   48   12 o   36.593   3.8910   13.611   1.3800   11.554   1.8340   19.867   5.5757   33.421   2.7437   39.764   7.2822 -6.342804 7.781947 
1 1 1   10   48   13 o   12.303   4.1420  -1.4890   1.4591  -1.7664   2.0644  -0.8202   4.9766   9.2307   4.3365   15.376   7.0584 -6.145570 8.284094 
1 1 1   10   48   14 o   18.701   4.5004   3.7135   1.2210   4.1257   1.5698   2.2702   5.4958   19.202   4.2029   18.199   7.9593 1.002712 9.000839 
1 1 1   10   48   15 o   22.917   4.5436   6.5692   1.4390   7.4004   1.9231   4.0980   5.7170   26.306   3.6553   19.529   8.3196 6.776497 9.087212 
1 1 1   10   48   16 o   16.597   4.5778   2.6506   1.3613   3.1212   1.8033   1.2012   5.5542   16.311   5.0301   16.884   7.6501 -0.5733166 9.155664 
1 1 1   10   48   17 o   18.455   4.4195   3.9561   1.3742   4.7708   1.8862   1.7695   5.0627   20.167   4.7494   16.742   7.4546 3.424988 8.839041 
1 1 1   10   48   18 o   21.479   3.9903   5.9900   1.4380   8.2299   2.1012   1.1336   4.5558   27.388   3.8361   15.570   6.9981 11.81781 7.980555 
1 1 1   10   48   19 o   14.548   3.9502   0.7717   1.4011   3.5420   1.9108  -6.8444   5.2531   16.977   5.1663   12.119   5.9772 4.858194 7.900478 
1 1 1   10   48   20 o   17.578   5.1957   2.4040   1.3354  -0.1843   1.6865   12.248   6.4143   9.6813   4.3069   25.476   9.4569 -15.79420 10.39150 
1 1 1   10   48   21 o   7.7798   3.7584  -2.2333   1.7695  -2.2333   1.7695  ?   ?    7.7798   3.7584  ?   ?       ?      ? 
1 1 1   10   48   22 o   18.503   5.7587   4.5373   2.3562   4.5373   2.3562  ?   ?    18.503   5.7587  ?   ?       ?      ? 
1 1 1   10   49    0 o   13.473   4.1882  -1.2968   1.5886   2.5897   3.6956  -4.2271   2.7863   17.420   6.9820   9.5260   4.6276 7.893907 8.376325 
1 1 1   10   49    1 o   29.393   4.9994   10.568   2.0529   11.707   3.7263   9.1699   4.5711   31.867   6.0651   26.920   7.9493 4.947647 9.998814 
1 1 1   10   49    2 o   11.415   3.8798  -5.7259   1.9421  -1.9907   3.4253 -10.6168   4.4851   12.442   5.7678   10.389   5.1907 2.052814 7.759533 
1 1 1   10   49    3 o   13.169   4.3774  -2.8972   2.0210  -3.9352   3.5942  -1.5636   4.6172   11.490   5.5035   14.848   6.8087 -3.357966 8.754761 
1 1 1   10   49    4 o   19.105   5.1567   3.8495   1.9347   3.8277   3.6649   3.8738   4.0980   18.935   7.1245   19.275   7.4572 -0.3408394 10.31349 
1 1 1   10   49    5 o   16.867   5.0281   1.7310   2.0619   2.4883   3.7878   0.8264   4.5251   17.255   7.0053   16.480   7.2147 0.7750931 10.05611 
1 1 1   10   49    6 o   21.871   4.7063   4.1770   1.8533  -1.2134   3.0443   12.564   4.7370   12.200   5.5672   31.543   7.5897 -19.34274 9.412641 
1 1 1   10   49    7 o   14.625   3.2439   1.4212   0.7851   3.0536   0.9431  -6.6877   4.6848   17.210   2.7399   12.039   5.8808 5.171747 6.487743 
1 1 1   10   49    8 o   12.790   3.8792   0.5598   0.9481   1.2380   1.2012  -1.9814   4.5005   11.428   4.1102   14.152   6.5802 -2.724670 7.758337 
1 1 1   10   49    9 o   22.214   4.3747   4.8861   1.0269   3.6065   1.3332   9.1761   4.4698   18.124   3.7998   26.304   7.8812 -8.179125 8.749413 
1 1 1   10   49   10 o   20.558   4.2535   4.8207   1.1164   5.3760   1.4193   2.7740   5.2316   22.675   3.1296   18.441   7.9104 4.234177 8.507024 
1 1 1   10   49   11 o   18.646   3.9005   3.5134   1.2190   5.3637   1.5667  -2.9737   5.4927   22.512   3.4797   14.779   6.9818 7.732748 7.800908 
1 1 1   10   49   12 o   20.635   4.9747   3.9510   1.0838   2.4791   1.3394   10.193   5.6801   14.890   4.2731   26.380   8.9851 -11.48987 9.949406 
1 1 1   10   49   13 o   15.242   4.3890   1.7200   1.2560   2.2886   1.6527  -0.0799   5.2316   14.429   4.8467   16.055   7.3186 -1.625557 8.777922 
1 1 1   10   49   14 o   22.597   4.3969   6.4829   1.3605   7.3021   1.8278   4.0980   5.3207   26.136   3.4968   19.057   8.0686 7.079121 8.793724 
1 1 1   10   49   15 o   35.505   5.1650   16.464   1.6445   16.251   2.1473   17.160   7.0226   39.450   2.7216   31.559   9.9650 7.891546 10.32998 
1 1 1   10   49   16 o   26.930   4.7311   8.1091   1.3692   6.1501   1.8248   13.996   5.4835   23.725   3.8457   30.135   8.6455 -6.410591 9.462215 
1 1 1   10   49   17 o   25.760   4.4572   8.3499   1.4551   7.2346   2.2057   10.512   4.2762   24.847   4.6114   26.672   7.6290 -1.825186 8.914406 
1 1 1   10   49   18 o   19.025   3.8967   4.3655   1.3940   6.9335   2.1719  -0.2365   3.8922   24.344   4.6278   13.705   6.2707 10.63924 7.793492 
1 1 1   10   49   19 o   15.676   4.4823   1.7490   1.6072   3.5512   2.1135  -3.9721   6.7092   16.802   5.4808   14.549   7.0941 2.252831 8.964661 
1 1 1   10   49   20 o   16.428   4.8819   3.0049   1.7535   3.1427   2.4607   2.6634   6.1010   15.861   5.8634   16.995   7.8073 -1.134238 9.763897 
1 1 1   10   49   21 o   11.385   5.0120   0.3748   2.2088   0.3748   2.2088  ?   ?    11.385   5.0120  ?   ?       ?      ? 
1 1 1   10   50    0 o   10.670   4.8148  -0.7066   2.1780  -0.7066   2.1780  ?   ?    10.670   4.8148  ?   ?       ?      ? 
1 1 1   10   50    1 o   27.545   5.5862   9.7615   2.2470   8.5586   3.9475   11.351   5.2163   26.048   7.2917   29.043   8.4649 -2.995070 11.17240 
1 1 1   10   50    2 o   17.975   5.1325   2.7623   2.0106   0.9093   3.5819   5.1333   4.5834   15.123   6.5177   20.826   7.9303 -5.703267 10.26501 
1 1 1   10   50    3 o   13.782   4.3368  -1.9605   1.9277   2.0459   3.3669  -7.3267   4.5097   16.092   6.5806   11.472   5.6503 4.620110 8.673532 
1 1 1   10   50    4 o   19.145   5.3655   3.5309   2.2635   5.2163   3.8308   1.0967   5.5327   20.685   7.3500   17.605   7.8186 3.080317 10.73098 
1 1 1   10   50    5 o   15.124   4.7403  -0.3966   2.1231   2.0767   3.8891  -3.3700   4.6756   16.677   6.9710   13.572   6.4255 3.105509 9.480637 
1 1 1   10   50    6 o   22.449   4.5750   5.4332   2.0141   11.323   3.7786  -1.2902   4.3131   30.626   6.3790   14.272   6.5597 16.35442 9.149940 
1 1 1   10   50    7 o   14.856   4.3561   1.5028   0.7248   1.1489   0.8448   3.6403   5.1026   10.563   3.4651   19.150   7.9934 -8.586803 8.712138 
1 1 1   10   50    8 o   11.907   3.8829  -1.8277   1.4612   0.4393   2.0767  -7.2100   4.9306   11.735   5.0072   12.079   5.9360 -0.3441935 7.765793 
1 1 1   10   50    9 o   23.505   4.5652   5.2658   1.1026   3.3116   1.4162   12.137   4.9797   17.184   4.1594   29.826   8.1280 -12.64173 9.130435 
1 1 1   10   50   10 o   15.811   4.6046   1.9453   1.0982   1.2196   1.4039   4.5527   5.0442   11.698   4.4080   19.924   8.0858 -8.225657 9.209226 
1 1 1   10   50   11 o   11.305   3.7695  -2.4108   1.4346  -0.1444   1.9999  -8.1623   5.0749   10.741   4.7442   11.870   5.8590 -1.128872 7.538926 
1 1 1   10   50   12 o   14.990   4.5145   1.6401   1.2075   0.8909   1.6097   3.8891   4.8323   11.335   4.5810   18.646   7.7806 -7.311225 9.029045 
1 1 1   10   50   13 o   15.126   4.2713   1.6747   1.2841   2.7249   1.6835  -1.7019   5.4129   15.341   4.8826   14.911   7.0099 0.4298220 8.542697 
1 1 1   10   50   14 o   20.488   4.4162   5.2645   1.3319   5.8214   1.8094   3.7110   5.0473   22.700   4.1389   18.276   7.8025 4.423689 8.832308 
1 1 1   10   50   15 o   16.775   4.8181   3.0308   1.4977   2.7832   2.0429   3.7110   5.6125   15.369   5.3766   18.182   7.9967 -2.813123 9.636194 
1 1 1   10   50   16 o   14.205   4.0346   0.3390   1.4604   3.1764   1.9692  -7.8059   5.6525   16.124   5.2903   12.286   6.0931 3.838149 8.069295 
1 1 1   10   50   17 o   10.993   4.9831  -0.4239   2.3593  -0.4239   2.3593  ?   ?    10.993   4.9831  ?   ?       ?      ? 
1 1 1   10   50   18 o   10.787   4.7515   0.1782   1.9876   0.1782   1.9876  ?   ?    10.787   4.7515  ?   ?       ?      ? 
1 1 1   10   50   19 o   18.165   5.3455   4.2056   2.0705   4.2056   2.0705  ?   ?    18.165   5.3455  ?   ?       ?      ? 
1 1 1   10   50   20 o   14.929   4.9624   2.7556   1.7326   2.7556   1.7326  ?   ?    14.929   4.9624  ?   ?       ?      ? 
1 1 1   10   51    0 f   16.755   5.6068   3.1857   2.2118   3.1857   2.2118  ?   ?    16.755   5.6068  ?   ?       ?      ? 
1 1 1   10   51    1 o   18.091   5.2933   2.9836   2.2005   1.9507   4.0888   4.1871   4.7647   16.654   7.0633   19.528   7.8859 -2.873913 10.58663 
1 1 1   10   51    2 o   16.804   5.1064   1.6764   2.1781   0.2243   4.0059   3.4068   4.7739   14.914   6.6362   18.694   7.7628 -3.780225 10.21275 
1 1 1   10   51    3 o   17.001   5.1210   1.4760   2.1304  -1.3578   3.6311   5.4989   5.1548   13.020   5.9986   20.982   8.3016 -7.961242 10.24210 
1 1 1   10   51    4 o   14.167   4.5690  -1.0070   2.0579   0.4639   3.6065  -2.9614   4.7923   14.508   6.3945   13.826   6.5279 0.6821213 9.137959 
1 1 1   10   51    5 o   17.676   4.8371   2.3512   2.0042   5.5542   3.3915  -2.2764   4.8998   20.984   6.9428   14.368   6.7370 6.615184 9.674162 
1 1 1   10   51    6 o   14.086   4.5633  -1.1533   2.0663   0.0338   3.5912  -2.7617   4.8660   14.104   6.2794   14.068   6.6230 0.3677845E-01 9.126646 
1 1 1   10   51    7 o   16.034   4.8146   1.0527   2.0344   3.4959   3.6465  -2.0306   4.6019   17.967   7.0171   14.101   6.5940 3.865754 9.629175 
1 1 1   10   51    8 o   14.188   4.1673   1.2143   0.9223   1.7449   1.0998  -1.5421   5.7139   12.662   3.9330   15.715   7.3483 -3.053415 8.334612 
1 1 1   10   51    9 o   15.065   4.7188   0.7201   1.4900  -1.0291   2.0705   5.2101   5.3146   9.8897   4.5453   20.240   8.2709 -10.35082 9.437504 
1 1 1   10   51   10 o   23.876   4.4121   7.2956   1.1029   7.6892   1.3732   5.6893   5.6033   27.235   2.5210   20.518   8.4564 6.717466 8.824173 
1 1 1   10   51   11 o   13.485   4.0275   0.8167   1.1475   1.7879   1.4930  -2.4084   4.9582   12.988   4.5912   13.982   6.6184 -0.9941559 8.054931 
1 1 1   10   51   12 o   19.730   3.6110   4.5588   1.2543   7.1854   1.6896  -3.0106   4.8691   25.971   3.2529   13.489   6.4479 12.48134 7.221925 
1 1 1   10   51   13 o   13.720   4.3257   0.9645   1.2844   0.8724   1.7265   1.2319   5.0166   11.416   4.6977   16.024   7.2649 -4.608162 8.651443 
1 1 1   10   51   14 o   11.959   3.9135  -0.3676   1.3045   0.1137   1.8432  -1.5329   4.4636   10.457   4.5911   13.461   6.3391 -3.003890 7.826989 
1 1 1   10   51   15 o   14.714   4.7777   0.9445   1.5043  -0.3533   2.0029   4.8599   6.0426   10.292   4.6321   19.136   8.3577 -8.844909 9.555494 
1 1 1   10   51   16 o   12.152   4.0266  -0.9740   1.3992   0.5929   1.8002  -6.4420   6.2822   10.999   4.6765   13.306   6.5563 -2.307390 8.053241 
1 1 1   10   51   17 o   14.744   5.4720   2.5682   2.1473   2.5682   2.1473  ?   ?    14.744   5.4720  ?   ?       ?      ? 
1 1 1   10   51   18 o   12.834   4.8882   1.7480   1.7418   1.7480   1.7418  ?   ?    12.834   4.8882  ?   ?       ?      ? 
1 1 1   10   51   19 o   10.630   4.9269  -0.7772   2.4975  -0.7772   2.4975  ?   ?    10.630   4.9269  ?   ?       ?      ? 
1 1 1   10   52    0 o   10.757   4.7433  -0.1505   1.9876  -0.1505   1.9876  ?   ?    10.757   4.7433  ?   ?       ?      ? 
1 1 1   10   52    1 o   31.310   2.8110   10.171   1.7603   10.171   1.7603  ?   ?    31.310   2.8110  ?   ?       ?      ? 
1 1 1   10   52    2 o   22.960   5.6115   7.0508   2.1926   6.4942   3.9137   7.7599   4.9859   22.292   7.4582   23.628   8.3863 -1.335579 11.22296 
1 1 1   10   52    3 o   20.213   5.3421   4.3427   2.1224   0.7250   3.6434   9.3911   5.0842   14.781   6.4724   25.645   8.5006 -10.86320 10.68423 
1 1 1   10   52    4 o   12.696   4.0641  -0.6489   1.5257  -1.7664   2.7034   0.7987   3.5021   10.794   5.0499   14.597   6.3691 -3.803632 8.128154 
1 1 1   10   52    5 o   12.522   4.2806  -4.4900   2.1606  -6.7738   3.7970  -1.4746   5.0135   10.229   5.0539   14.815   6.9102 -4.585781 8.561129 
1 1 1   10   52    6 o   14.261   4.5615  -1.5228   2.1605   2.0490   3.6956  -6.5495   5.2009   15.969   6.7409   12.554   6.1473 3.414772 9.123023 
1 1 1   10   52    7 o   22.165   5.5414   6.8430   2.1347   5.3791   3.7663   8.7583   4.9275   20.138   7.2746   24.192   8.3611 -4.053930 11.08275 
1 1 1   10   52    8 o   11.877   3.7320   0.2015   0.8641   1.0107   1.0476  -3.6096   4.9336   10.405   3.8289   13.349   6.4071 -2.944199 7.464004 
1 1 1   10   52    9 o   13.307   4.0858   0.7076   1.0698   1.4807   1.3271  -2.5068   5.5173   12.050   4.3217   14.563   6.9352 -2.513316 8.171520 
1 1 1   10   52   10 f   14.110   3.8220   0.6139   1.2259   2.9860   1.5913  -7.3451   5.3391   15.959   4.6830   12.260   6.0416 3.699636 7.644038 
1 1 1   10   52   11 o   12.935   4.2345  -0.1006   1.4771  -0.3594   2.1228   0.4915   4.8568   10.561   4.7601   15.309   7.0047 -4.748154 8.469012 
1 1 1   10   52   12 o   16.819   4.9664   2.9666   1.3836   1.7080   1.8094   7.0564   5.8798   12.979   4.9709   20.660   8.5994 -7.681123 9.932761 
1 1 1   10   52   13 o   10.922   4.6155   0.5714   1.7357   0.5714   1.7357  ?   ?    10.922   4.6155  ?   ?       ?      ? 
1 1 1   10   52   14 o   11.001   5.1259  -1.2042   2.7494  -1.2042   2.7494  ?   ?    11.001   5.1259  ?   ?       ?      ? 
1 1 1   10   52   15 o   12.742   5.0195   1.5944   1.8770   1.5944   1.8770  ?   ?    12.742   5.0195  ?   ?       ?      ? 
1 1 1   10   52   16 o   13.433   4.4319   0.5596   1.4055   0.5683   1.8002   0.5284   6.4113   10.906   4.6579   15.961   7.5413 -5.054936 8.863860 
1 1 1   10   52   17 o   7.7868   3.7320  -1.7787   1.6589  -1.7787   1.6589  ?   ?    7.7868   3.7320  ?   ?       ?      ? 
1 1 1   10   53    0 o   8.2583   3.9639  -2.2579   1.8893  -2.2579   1.8893  ?   ?    8.2583   3.9639  ?   ?       ?      ? 
1 1 1   10   53    1 o   9.4162   4.3800  -1.2749   1.9968  -1.2749   1.9968  ?   ?    9.4162   4.3800  ?   ?       ?      ? 
1 1 1   10   53    2 o   14.306   4.1186   0.7383   1.5152   3.3915   2.6081  -2.9399   3.6157   16.923   6.0595   11.689   5.5797 5.234049 8.237180 
1 1 1   10   53    3 o   24.694   5.6325   8.8559   2.2432   9.0593   3.8277   8.5678   5.4190   25.887   7.1579   23.501   8.6986 2.385271 11.26507 
1 1 1   10   53    4 o   16.281   4.6942   2.6079   1.6743   3.8369   3.8216   1.6497   2.9798   17.973   7.1363   14.590   6.1004 3.383485 9.388413 
1 1 1   10   53    5 o   16.167   4.7587   1.6459   1.9701   4.8046   3.8154  -1.7265   4.0735   19.194   7.2569   13.140   6.1577 6.054294 9.517311 
1 1 1   10   53    6 o   15.400   4.8430   0.4003   2.2172   2.6573   3.6495  -3.0935   5.6494   16.389   6.7953   14.412   6.9022 1.977205 9.685912 
1 1 1   10   53    7 o   13.788   6.2730  -0.1659   3.8031  -0.1659   3.8031  ?   ?    13.788   6.2730  ?   ?       ?      ? 
1 1 1   10   53    8 o   10.910   4.0289   1.1489   1.1612   1.1489   1.1612  ?   ?    10.910   4.0289  ?   ?       ?      ? 
1 1 1   10   53    9 o   16.545   4.5274   2.8107   1.0045   1.9722   1.2657   6.0365   4.8691   13.170   4.2378   19.921   8.0019 -6.751283 9.054790 
1 1 1   10   53   10 o   20.760   4.9376   5.4316   1.3652   4.6387   1.7818   8.0302   5.8399   19.805   4.5850   21.714   8.7463 -1.909037 9.875193 
1 1 1   10   53   11 o   11.717   3.6084   0.0120   1.1529   1.2872   1.7971  -2.2702   3.2164   12.240   4.8831   11.195   5.3140 1.045216 7.216828 
1 1 1   10   53   12 o   12.123   4.6242   1.4531   1.5606   1.4531   1.5606  ?   ?    12.123   4.6242  ?   ?       ?      ? 
1 1 1   10   53   13 o   14.443   5.3451   2.4299   2.0459   2.4299   2.0459  ?   ?    14.443   5.3451  ?   ?       ?      ? 
1 1 1   10   53   14 o   9.7155   4.6997  -3.0689   2.8017  -3.0689   2.8017  ?   ?    9.7155   4.6997  ?   ?       ?      ? 
1 1 1   10   53   15 o   13.063   5.2950   1.6497   2.1596   1.6497   2.1596  ?   ?    13.063   5.2950  ?   ?       ?      ? 
1 1 1   10   54    0 o   10.348   4.6031  -0.2028   1.9261  -0.2028   1.9261  ?   ?    10.348   4.6031  ?   ?       ?      ? 
1 1 1   10   54    1 o   9.2516   4.2815  -1.0598   1.8770  -1.0598   1.8770  ?   ?    9.2516   4.2815  ?   ?       ?      ? 
1 1 1   10   54    2 o   20.319   5.5355   5.1210   2.3101   5.1210   2.3101  ?   ?    20.319   5.5355  ?   ?       ?      ? 
1 1 1   10   54    3 o   14.183   4.6538  -0.8209   2.2475   0.3594   4.1257  -2.2333   4.9367   14.524   6.5864   13.842   6.5767 0.6818933 9.307680 
1 1 1   10   54    4 o   15.288   4.7179   1.5118   1.9651   2.6665   3.6864   0.1935   4.2086   16.156   6.7719   14.420   6.5708 1.736099 9.435818 
1 1 1   10   54    5 o   18.338   4.6831   3.4387   1.6736   9.3481   4.2117  -0.4577   2.7771   24.924   7.6876   11.751   5.3503 13.17285 9.366138 
1 1 1   10   54    6 o   15.491   4.9828   1.3513   2.1270   0.2550   3.3055   3.3300   5.9658   13.218   5.9498   17.763   7.9947 -4.545480 9.965678 
1 1 1   10   54    7 o   16.109   4.9087  -0.7971   2.2951  -7.7906   4.1411   7.8981   5.1487   10.211   5.0855   22.007   8.3977 -11.79566 9.817492 
1 1 1   10   54    8 o   13.895   5.9910   1.2042   3.0290   1.2042   3.0290  ?   ?    13.895   5.9910  ?   ?       ?      ? 
1 1 1   10   54    9 o   29.516   2.9142   9.2467   1.7203   9.2467   1.7203  ?   ?    29.516   2.9142  ?   ?       ?      ? 
1 1 1   10   54   10 o   12.809   4.8198   1.7326   1.6773   1.7326   1.6773  ?   ?    12.809   4.8198  ?   ?       ?      ? 
1 1 1   10   54   11 o   8.5325   4.1593  -3.1979   2.3009  -3.1979   2.3009  ?   ?    8.5325   4.1593  ?   ?       ?      ? 
1 1 1   10   54   12 o   11.334   3.3928   0.7476   0.9408   0.6390   1.8739   0.8571   1.8893   11.156   4.7582   11.513   4.8379 -0.3571072 6.785692 
1 1 1   10   54   13 o   13.216   5.1126   1.8801   1.9261   1.8801   1.9261  ?   ?    13.216   5.1126  ?   ?       ?      ? 
1 1 1   10   55    0 o   24.888   3.7401   6.8014   1.8616   6.8014   1.8616  ?   ?    24.888   3.7401  ?   ?       ?      ? 
1 1 1   10   55    1 o   12.259   4.7063   1.4438   1.6251   1.4438   1.6251  ?   ?    12.259   4.7063  ?   ?       ?      ? 
1 1 1   10   55    2 o   11.808   5.0036   0.7496   2.0490   0.7496   2.0490  ?   ?    11.808   5.0036  ?   ?       ?      ? 
1 1 1   10   55    3 o   11.043   4.6430   0.6390   1.7418   0.6390   1.7418  ?   ?    11.043   4.6430  ?   ?       ?      ? 
1 1 1   10   55    4 o   17.852   7.5933   3.8154   4.7493   3.8154   4.7493  ?   ?    17.852   7.5933  ?   ?       ?      ? 
1 1 1   10   55    5 o   9.8081   4.5919   0.0000   0.0000  ?   ?   -1.3701   2.2456  ?   ?    9.8081   4.5919      ?      ? 
1 1 1   10   55    6 o   12.400   5.3944   0.0000   0.0000  ?   ?    0.6973   2.4975  ?   ?    12.400   5.3944      ?      ? 
1 1 1   10   55    7 o   12.966   4.3970  -2.6481   2.3144  -1.3394   3.9414  -4.5097   5.6064   12.742   5.9877   13.189   6.4406 -0.4473124 8.794012 
1 1 1   10   55    8 o   15.683   6.8581   2.3255   4.0796   2.3255   4.0796  ?   ?    15.683   6.8581  ?   ?       ?      ? 
1 1 1   10   55    9 o   12.752   5.9979  -1.3271   3.9721  -1.3271   3.9721  ?   ?    12.752   5.9979  ?   ?       ?      ? 
1 1 1   10   55   10 o   15.144   6.5564   2.1811   3.6557   2.1811   3.6557  ?   ?    15.144   6.5564  ?   ?       ?      ? 
1 1 1   10   55   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   56    0 o   16.002   5.7768   3.2072   2.3747   3.2072   2.3747  ?   ?    16.002   5.7768  ?   ?       ?      ? 
1 1 1   10   56    1 o   23.806   5.7741   7.3513   2.7249   7.3513   2.7249  ?   ?    23.806   5.7741  ?   ?       ?      ? 
1 1 1   10   56    2 f   12.894   5.2688   1.4746   2.1565   1.4746   2.1565  ?   ?    12.894   5.2688  ?   ?       ?      ? 
1 1 1   10   56    3 o   17.568   5.9064   4.0643   2.4545   4.0643   2.4545  ?   ?    17.568   5.9064  ?   ?       ?      ? 
1 1 1   10   56    4 o   20.960   7.8825   7.1700   4.4851   7.1700   4.4851  ?   ?    20.960   7.8825  ?   ?       ?      ? 
1 1 1   10   56    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   56    6 o   12.709   5.3376   0.0000   0.0000  ?   ?    1.2442   2.2979  ?   ?    12.709   5.3376      ?      ? 
1 1 1   10   56    7 o   14.918   4.7425   0.8415   2.2113   3.5819   4.1472  -2.2886   4.7370   16.758   7.1108   13.078   6.2772 3.680323 9.485063 
1 1 1   10   56    8 o   16.292   7.1255   3.1580   4.4052   3.1580   4.4052  ?   ?    16.292   7.1255  ?   ?       ?      ? 
1 1 1   10   56    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   57    0 o   14.560   5.8772   2.3347   2.6450   2.3347   2.6450  ?   ?    14.560   5.8772  ?   ?       ?      ? 
1 1 1   10   57    1 f   11.509   5.2006  -0.0645   2.5498  -0.0645   2.5498  ?   ?    11.509   5.2006  ?   ?       ?      ? 
1 1 1   10   57    2 o   11.664   5.1436   0.4270   2.3378   0.4270   2.3378  ?   ?    11.664   5.1436  ?   ?       ?      ? 
1 1 1   10   57    3 o   17.289   5.8916   4.0243   2.4422   4.0243   2.4422  ?   ?    17.289   5.8916  ?   ?       ?      ? 
1 1 1   10   57    4 o   13.950   5.7581   2.0183   2.6020   2.0183   2.6020  ?   ?    13.950   5.7581  ?   ?       ?      ? 
1 1 1   10   57    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0    0 o  371.652   5.0074  1382.47   37.205  1382.47   37.205  1382.47   37.205  371.652   5.0074  371.652   5.0074 0.000000 0.000000 
1 1 1   11    0    1 o  438.075   5.4632  1920.76   47.849  1920.76   47.849  1920.76   47.849  438.075   5.4632  438.075   5.4632 0.000000 0.000000 
1 1 1   11    0    2 o   97.912   1.5932   95.948   3.1181   95.948   3.1181   95.948   3.1181   97.912   1.5932   97.912   1.5932 0.000000 0.000000 
1 1 1   11    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0    7 o  458.888   5.5592  2107.63   51.004  2107.63   51.004  2107.63   51.004  458.888   5.5592  458.888   5.5592 0.000000 0.000000 
1 1 1   11    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0    9 o  154.916   2.2438  240.160   6.9489  240.160   6.9489  240.160   6.9489  154.916   2.2438  154.916   2.2438 0.000000 0.000000 
1 1 1   11    0   10 o  375.997   4.6043  1414.95   34.612  1414.95   34.612  1414.95   34.612  375.997   4.6043  375.997   4.6043 0.000000 0.000000 
1 1 1   11    0   11 o   30.917   1.9536   9.6737   1.1981   9.6737   1.1981   9.6737   1.1981   30.917   1.9536   30.917   1.9536 0.000000 0.000000 
1 1 1   11    0   12 f   67.273   1.6897   45.346   2.2702   45.346   2.2702   45.346   2.2702   67.273   1.6897   67.273   1.6897 0.000000 0.000000 
1 1 1   11    0   13 o  120.009   2.1364  144.181   5.1241  144.181   5.1241  144.181   5.1241  120.009   2.1364  120.009   2.1364 0.000000 0.000000 
1 1 1   11    0   14 o   91.382   1.9754   83.638   3.6065   83.638   3.6065   83.638   3.6065   91.382   1.9754   91.382   1.9754 0.000000 0.000000 
1 1 1   11    0   15 o  157.090   2.6378  247.075   8.2821  247.075   8.2821  247.075   8.2821  157.090   2.6378  157.090   2.6378 0.000000 0.000000 
1 1 1   11    0   16 o  100.106   2.2211  100.390   4.4421  100.390   4.4421  100.390   4.4421  100.106   2.2211  100.106   2.2211 0.000000 0.000000 
1 1 1   11    0   17 o  167.201   2.4273  279.850   8.1131  279.850   8.1131  279.850   8.1131  167.201   2.4273  167.201   2.4273 0.000000 0.000000 
1 1 1   11    0   18 o  110.295   2.0125  121.808   4.4360  121.808   4.4360  121.808   4.4360  110.295   2.0125  110.295   2.0125 0.000000 0.000000 
1 1 1   11    0   19 o   94.562   2.5657   89.659   4.8445   89.659   4.8445   89.659   4.8445   94.562   2.5657   94.562   2.5657 0.000000 0.000000 
1 1 1   11    0   20 o   88.613   1.8391   78.646   3.2563   78.646   3.2563   78.646   3.2563   88.613   1.8391   88.613   1.8391 0.000000 0.000000 
1 1 1   11    0   21 o  109.306   1.9504  119.636   4.2609  119.636   4.2609  119.636   4.2609  109.306   1.9504  109.306   1.9504 0.000000 0.000000 
1 1 1   11    0   22 o   13.867   4.8358   2.5190   1.2104   2.5190   1.2104   2.5190   1.2104   13.867   4.8358   13.867   4.8358 0.000000 0.000000 
1 1 1   11    0   23 o  112.013   1.8056  125.623   4.0427  125.623   4.0427  125.623   4.0427  112.013   1.8056  112.013   1.8056 0.000000 0.000000 
1 1 1   11    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   25 o   37.692   2.3165   14.386   1.7326   14.386   1.7326   14.386   1.7326   37.692   2.3165   37.692   2.3165 0.000000 0.000000 
1 1 1   11    0   26 o   58.565   1.8742   34.443   2.1903   34.443   2.1903   34.443   2.1903   58.565   1.8742   58.565   1.8742 0.000000 0.000000 
1 1 1   11    0   27 o   82.325   1.8005   67.956   2.9614   67.956   2.9614   67.956   2.9614   82.325   1.8005   82.325   1.8005 0.000000 0.000000 
1 1 1   11    0   28 o  106.106   2.0443  112.930   4.3346  112.930   4.3346  112.930   4.3346  106.106   2.0443  106.106   2.0443 0.000000 0.000000 
1 1 1   11    0   29 o   50.617   1.8780   25.777   1.8954   25.777   1.8954   25.777   1.8954   50.617   1.8780   50.617   1.8780 0.000000 0.000000 
1 1 1   11    0   30 o   44.069   2.0591   19.599   1.8063   19.599   1.8063   19.599   1.8063   44.069   2.0591   44.069   2.0591 0.000000 0.000000 
1 1 1   11    0   31 o   51.247   2.4122   26.551   2.4607   26.551   2.4607   26.551   2.4607   51.247   2.4122   51.247   2.4122 0.000000 0.000000 
1 1 1   11    0   32 o   83.956   2.1381   70.929   3.5850   70.929   3.5850   70.929   3.5850   83.956   2.1381   83.956   2.1381 0.000000 0.000000 
1 1 1   11    0   33 f   74.613   2.1697   56.119   3.2317   56.119   3.2317   56.119   3.2317   74.613   2.1697   74.613   2.1697 0.000000 0.000000 
1 1 1   11    0   34 o   49.463   2.2427   24.788   2.2088   24.788   2.2088   24.788   2.2088   49.463   2.2427   49.463   2.2427 0.000000 0.000000 
1 1 1   11    0   35 o   41.915   2.4507   17.919   2.0398   17.919   2.0398   17.919   2.0398   41.915   2.4507   41.915   2.4507 0.000000 0.000000 
1 1 1   11    0   36 o   43.286   2.5992   19.182   2.2333   19.182   2.2333   19.182   2.2333   43.286   2.5992   43.286   2.5992 0.000000 0.000000 
1 1 1   11    0   37 f   9.5964   5.4071   1.3855   1.5606   1.3855   1.5606   1.3855   1.5606   9.5964   5.4071   9.5964   5.4071 0.000000 0.000000 
1 1 1   11    0   38 o   31.325   3.4307   10.445   2.1043   10.445   2.1043   10.445   2.1043   31.325   3.4307   31.325   3.4307 0.000000 0.000000 
1 1 1   11    0   39 o   68.013   1.9934   46.937   2.7064   46.937   2.7064   46.937   2.7064   68.013   1.9934   68.013   1.9934 0.000000 0.000000 
1 1 1   11    0   40 o   6.5841   4.5842  -1.3056   2.0613  -1.3056   2.0613  -1.3056   2.0613   6.5841   4.5842   6.5841   4.5842 0.000000 0.000000 
1 1 1   11    0   41 o   11.807   5.6936   2.2948   1.5483   2.2948   1.5483   2.2948   1.5483   11.807   5.6936   11.807   5.6936 0.000000 0.000000 
1 1 1   11    1    0 o  716.398   11.779  5151.49  168.775  5151.49  168.775  ?   ?   716.398   11.779  ?   ?       ?      ? 
1 1 1   11    1    1 o  468.213   4.9940  2136.14   29.957  2430.50   83.657  1971.93   46.670  492.526   8.4926  443.900   5.2568 48.62582 9.987903 
1 1 1   11    1    2 o  300.062   2.8519  900.305   12.081  887.780   23.264  913.836   25.132  297.896   3.9048  302.228   4.1578 -4.331940 5.703884 
1 1 1   11    1    3 f  199.816   2.0348  398.147   5.7213  379.124   10.678  420.102   12.325  194.692   2.7423  204.939   3.0069 -10.24756 4.069671 
1 1 1   11    1    4 o  155.070   1.7014  239.551   3.6988  252.905   8.1346  228.415   6.7830  159.016   2.5578  151.124   2.2442 7.892105 3.402747 
1 1 1   11    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1    7 o  151.820   1.9940  230.633   4.2768  226.889   8.7306  234.228   8.3835  150.610   2.8984  153.029   2.7392 -2.418381 3.987974 
1 1 1   11    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1    9 o  342.727   3.1103  1174.87   15.066  1153.08   29.368  1197.83   30.935  339.469   4.3256  345.986   4.4706 -6.517029 6.220691 
1 1 1   11    1   10 o  534.255   4.5385  2857.47   34.276  2756.07   67.077  2963.43   70.094  524.571   6.3935  543.940   6.4432 -19.36890 9.076970 
1 1 1   11    1   11 o  291.372   2.7423  849.886   11.294  830.819   22.807  868.592   22.373  288.129   3.9577  294.615   3.7970 -6.486053 5.484601 
1 1 1   11    1   12 o  195.134   1.9363  380.826   5.3422  392.171   10.872  369.865   10.503  197.990   2.7455  192.277   2.7313 5.712585 3.872692 
1 1 1   11    1   13 o  353.050   3.2262  1244.25   16.019  1184.72   29.817  1313.36   34.618  343.978   4.3341  362.122   4.7799 -18.14374 6.452312 
1 1 1   11    1   14 o  412.495   3.8224  1701.67   22.207  1627.69   41.715  1785.88   47.487  402.975   5.1758  422.015   5.6262 -19.03940 7.644838 
1 1 1   11    1   15 o  114.555   1.3937  130.486   2.2283  139.745   5.0166  123.086   4.0090  118.185   2.1223  110.924   1.8071 7.260590 2.787441 
1 1 1   11    1   16 o  414.329   3.7479  1721.05   21.940  1783.18   45.380  1662.89   42.477  421.541   5.3826  407.118   5.2167 14.42267 7.495763 
1 1 1   11    1   17 o  179.721   1.9698  323.493   5.0018  305.529   9.9502  341.652   10.058  174.697   2.8478  184.745   2.7221 -10.04788 3.939517 
1 1 1   11    1   18 f  106.684   1.3375  113.967   2.0142  104.838   3.9875  123.285   4.0704  102.361   1.9477  111.006   1.8334 -8.644653 2.674899 
1 1 1   11    1   19 o  170.915   1.8252  292.335   4.4090  289.585   8.6170  295.216   9.0286  170.095   2.5330  171.735   2.6286 -1.639816 3.650448 
1 1 1   11    1   20 o  151.635   1.6083  229.055   3.4336  201.600   6.4266  260.552   7.3728  141.925   2.2641  161.346   2.2848 -19.42062 3.216571 
1 1 1   11    1   21 o   42.927   1.2935   18.378   0.7821   19.645   1.6773   17.271   1.4653   44.308   1.8928   41.546   1.7635 2.762230 2.587018 
1 1 1   11    1   22 o   96.927   1.4404   92.818   1.9515   77.614   3.4959  112.030   4.4175   88.060   1.9850  105.793   2.0878 -17.73258 2.880810 
1 1 1   11    1   23 o   47.479   1.4866   23.238   0.9370   26.336   1.6374   19.092   2.1903   51.301   1.5959   43.657   2.5086 7.644001 2.973184 
1 1 1   11    1   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   25 o  133.422   1.6040  178.573   3.0215  193.198   6.1256  164.337   5.9627  138.826   2.2062  128.019   2.3289 10.80652 3.207945 
1 1 1   11    1   26 o   95.890   1.2975   92.153   1.7595   92.387   3.5082   91.917   3.5297   96.013   1.8269   95.767   1.8429 0.2463684 2.594978 
1 1 1   11    1   27 o  190.019   1.9936  363.482   5.3368  367.236   10.199  359.362   11.194  191.109   2.6684  188.929   2.9626 2.180038 3.987127 
1 1 1   11    1   28 o   76.171   1.3098   57.886   1.4036   52.313   2.6020   64.414   3.0474   72.218   1.8015   80.123   1.9017 -7.904503 2.619510 
1 1 1   11    1   29 o   18.324   2.7797   3.5393   0.7003   4.1441   1.4531   2.9768   1.3517   19.881   3.7905   16.766   4.0668 3.114294 5.559424 
1 1 1   11    1   30 o   64.770   1.3842   42.115   1.2658   40.934   2.4299   43.398   2.6419   63.832   1.9034   65.707   2.0104 -1.875359 2.768475 
1 1 1   11    1   31 o   85.675   1.7331   73.951   2.0934   83.251   4.3776   65.427   4.0120   90.842   2.4095   80.508   2.4917 10.33389 3.466124 
1 1 1   11    1   32 o   58.230   1.3961   33.912   1.1410   37.964   2.5190   30.557   2.0859   61.369   2.0524   55.091   1.8931 6.278122 2.792180 
1 1 1   11    1   33 o   10.039   2.7457  -0.3696   0.6538  -2.1627   1.1366   2.0582   1.5391   5.8790   2.8776   14.198   4.6770 -8.319473 5.491388 
1 1 1   11    1   34 o   28.186   2.4973   8.1840   0.9905   7.0963   1.8524   9.4341   2.1289   26.181   3.5377   30.190   3.5258 -4.009472 4.994652 
1 1 1   11    1   35 o  126.811   1.7909  164.199   3.2115  164.991   6.4788  163.421   6.3683  127.098   2.5488  126.525   2.5166 0.5728607 3.581824 
1 1 1   11    1   36 o   18.290   3.5638   3.7607   0.9434   4.4513   2.1074   3.2010   1.7080   19.702   5.2512   16.878   4.8196 2.823868 7.127680 
1 1 1   11    1   37 o   56.027   1.5809   31.989   1.2389   30.606   2.2548   33.675   2.7494   54.786   2.0579   57.268   2.4005 -2.481911 3.161843 
1 1 1   11    1   38 o   19.330   3.4285   4.3839   0.9415   5.0289   1.6957   3.5789   2.1166   21.226   4.1422   17.434   5.4645 3.791945 6.856980 
1 1 1   11    1   39 o   21.230   3.5436   5.3656   1.0330   5.2255   2.3654   5.4743   1.8340   20.572   5.6001   21.889   4.3436 -1.317541 7.087193 
1 1 1   11    1   40 o   55.719   1.8131   32.910   1.3752   35.961   2.4699   29.076   3.1027   59.082   2.0902   52.357   2.9630 6.724609 3.626103 
1 1 1   11    1   41 o   12.762   3.7501   1.1213   1.1281   1.8831   1.7787  -0.1997   3.0843   13.185   4.9629   12.339   5.6233 0.8466616 7.500106 
1 1 1   11    2    0 o  158.455   1.7316  250.834   3.8763  235.548   7.4987  267.190   8.0241  153.464   2.4432  163.446   2.4546 -9.982681 3.463288 
1 1 1   11    2    1 o  614.801   7.4806  3788.69   64.972  3703.20  125.829  3879.96  134.339  607.673   10.353  621.929   10.800 -14.25580 14.96111 
1 1 1   11    2    2 o  484.141   4.1535  2345.18   28.427  2285.31   55.695  2407.59   58.064  477.835   5.8279  490.446   5.9195 -12.61093 8.306899 
1 1 1   11    2    3 o  471.615   4.0578  2224.61   27.032  2279.44   56.009  2173.46   52.249  477.219   5.8682  466.011   5.6059 11.20786 8.115587 
1 1 1   11    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2    7 o  674.575   7.9535  4563.53   75.826  4391.11  147.487  4745.96  156.057  661.492   11.148  687.657   11.347 -26.16498 15.90704 
1 1 1   11    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2    9 o  424.966   3.6694  1804.72   22.021  1705.50   42.283  1912.55   45.954  412.802   5.1215  437.131   5.2563 -24.32944 7.338824 
1 1 1   11    2   10 o  255.526   2.4447  652.632   8.8261  614.169   17.129  693.516   18.208  247.766   3.4568  263.285   3.4578 -15.51884 4.889340 
1 1 1   11    2   11 o  148.093   1.5819  218.636   3.2858  209.827   6.0457  229.125   7.1977  144.838   2.0870  151.348   2.3779 -6.509232 3.163862 
1 1 1   11    2   12 o  141.521   1.5860  198.631   3.1483  175.734   5.7293  226.563   6.9888  132.546   2.1612  150.496   2.3219 -17.94991 3.172099 
1 1 1   11    2   13 o  109.387   1.3534  119.394   2.0842  114.536   3.9076  124.947   4.4667  107.009   1.8258  111.765   1.9983 -4.755112 2.706774 
1 1 1   11    2   14 o  127.821   1.4923  163.207   2.6922  156.942   5.1456  170.081   5.6463  125.253   2.0541  130.388   2.1652 -5.134918 2.984516 
1 1 1   11    2   15 o  164.454   1.9138  268.868   4.4241  233.748   8.1746  310.296   9.6430  152.829   2.6744  176.080   2.7382 -23.25159 3.827605 
1 1 1   11    2   16 o   32.823   1.3524   10.799   0.6218   13.053   1.2964   8.7214   1.1950   36.122   1.7945   29.525   2.0237 6.597086 2.704742 
1 1 1   11    2   17 o  192.512   1.9882  371.056   5.3913  370.093   11.357  371.927   10.264  192.263   2.9536  192.760   2.6623 -0.4974060 3.976315 
1 1 1   11    2   18 o   35.215   1.4359   11.992   0.6928   9.3512   1.1612   15.898   1.7172   30.571   1.8992   39.858   2.1542 -9.286482 2.871856 
1 1 1   11    2   19 o   79.155   1.9233   62.908   2.1339   60.116   4.5466   65.378   4.0212   77.488   2.9337   80.822   2.4877 -3.334091 3.846503 
1 1 1   11    2   20 o   32.023   2.0464   10.791   0.8563   15.587   1.7234   6.0549   1.7019   39.465   2.1834   24.582   3.4617 14.88303 4.092749 
1 1 1   11    2   21 o  307.040   2.7677  942.748   11.984  876.976   22.656  1016.61   25.442  295.723   3.8306  318.357   3.9959 -22.63443 5.535390 
1 1 1   11    2   22 o  109.693   1.5481  120.450   2.4014  119.363   4.7677  121.553   4.8384  109.195   2.1831  110.192   2.1954 -0.9966736 3.096133 
1 1 1   11    2   23 o   76.661   1.2249   58.659   1.3242   62.752   2.8109   55.013   2.5037   79.181   1.7750   74.141   1.6885 5.039635 2.449774 
1 1 1   11    2   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2   25 o   9.6736   2.9415  -0.0889   0.7025   0.1997   1.1704  -0.5222   1.7572   9.2529   3.8431   10.094   4.4543 -0.8414402 5.883098 
1 1 1   11    2   26 o  100.510   1.3251  101.201   1.8800  111.004   3.8738   91.957   3.6526  105.240   1.8404   95.779   1.9068 9.461197 2.650110 
1 1 1   11    2   27 o   38.831   1.2769   15.054   0.6983   17.166   1.4930   13.197   1.3117   41.380   1.8040   36.282   1.8077 5.097908 2.553867 
1 1 1   11    2   28 o   13.471   2.9955   1.8035   0.6499   2.2671   1.2626   1.3117   1.3394   14.728   4.1240   12.214   4.3455 2.513973 5.990912 
1 1 1   11    2   29 o   60.652   1.3022   36.935   1.1166   37.580   2.2211   36.283   2.2456   61.188   1.8149   60.117   1.8677 1.071270 2.604303 
1 1 1   11    2   30 o   31.266   2.2108   10.430   0.9046   6.5188   1.9077   13.956   1.7203   25.301   3.7700   37.230   2.3104 -11.92882 4.421642 
1 1 1   11    2   31 o   83.425   1.5662   70.052   1.8447   72.137   3.8461   68.131   3.5451   84.600   2.2731   82.250   2.1551 2.349945 3.132324 
1 1 1   11    2   32 o   36.702   1.8114   13.384   0.9182   9.5723   1.6128   18.423   2.1320   30.737   2.6235   42.667   2.4984 -11.93019 3.622800 
1 1 1   11    2   33 o   87.121   1.4680   76.627   1.8042   75.537   3.4529   77.820   3.7786   86.506   1.9958   87.736   2.1534 -1.230110 2.935997 
1 1 1   11    2   34 f   24.475   2.8685   6.3469   0.9488   6.3007   1.7019   6.4051   2.1443   24.691   3.4464   24.260   4.5864 0.4305649 5.736993 
1 1 1   11    2   35 o   13.425   2.5064   1.4477   0.6243  -0.7096   1.1428   4.0458   1.3763   7.4479   3.4036   19.402   3.6800 -11.95406 5.012705 
1 1 1   11    2   36 o   27.768   2.3860   8.1249   0.9216   6.4451   1.8309   9.8273   1.8555   24.731   3.7016   30.805   3.0116 -6.074165 4.771987 
1 1 1   11    2   37 o   41.937   1.8285   18.175   1.0806   16.478   2.1627   19.870   2.1596   39.914   2.7092   43.960   2.4564 -4.045383 3.656937 
1 1 1   11    2   38 o   28.171   2.6255   8.5582   1.0081   8.9579   1.7848   8.0394   2.3163   29.236   3.0525   27.107   4.2725 2.128939 5.250911 
1 1 1   11    2   39 o   63.539   1.8105   41.488   1.6054   48.058   3.6649   36.366   2.8570   67.821   2.7019   59.257   2.4107 8.564426 3.620958 
1 1 1   11    2   40 o   19.685   3.5917   4.7387   0.9930   4.9736   1.6988   4.4083   2.3900   20.779   4.2346   18.591   5.8026 2.188278 7.183478 
1 1 1   11    2   41 o   54.455   2.0518   32.091   1.5380   26.401   3.2440   37.220   2.9245   49.308   3.2895   59.602   2.4534 -10.29338 4.103683 
1 1 1   11    3    0 o  259.438   2.3673  672.749   8.6783  697.027   17.919  649.949   16.828  263.972   3.3941  254.904   3.3009 9.068283 4.734560 
1 1 1   11    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    2 o  203.077   2.0214  409.706   5.7572  375.533   10.500  451.187   12.746  193.768   2.7094  212.387   3.0006 -18.61845 4.042854 
1 1 1   11    3    3 o  451.307   3.9477  2034.34   25.062  1971.42   46.879  2106.62   53.852  443.843   5.2810  458.772   5.8692 -14.92825 7.895317 
1 1 1   11    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    7 o  627.034   7.4265  3943.71   65.848  3977.84  133.202  3910.35  130.222  629.703   10.577  624.365   10.428 5.337402 14.85309 
1 1 1   11    3    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    9 o  311.573   2.9123  971.349   12.831  995.539   25.789  947.398   25.534  315.434   4.0879  307.711   4.1491 7.723755 5.824615 
1 1 1   11    3   10 o  408.544   3.5666  1667.35   20.567  1565.22   39.245  1779.81   43.214  395.433   4.9623  421.655   5.1243 -26.22256 7.133195 
1 1 1   11    3   11 o  403.711   3.5721  1629.18   20.363  1534.52   39.048  1732.34   42.553  391.483   4.9872  415.938   5.1153 -24.45554 7.144158 
1 1 1   11    3   12 o  303.294   2.7430  920.747   11.763  895.300   23.415  946.436   23.639  299.080   3.9145  307.508   3.8436 -8.427612 5.486045 
1 1 1   11    3   13 o  181.311   1.9196  328.528   4.9022  321.804   9.2621  336.089   10.414  179.347   2.5822  183.275   2.8411 -3.928299 3.839199 
1 1 1   11    3   14 o  126.120   1.6806  158.616   2.9850  181.761   6.3406  138.028   5.6402  134.785   2.3521  117.454   2.4010 17.33032 3.361148 
1 1 1   11    3   15 o  323.059   3.1647  1041.23   14.317  1104.45   31.688  989.119   26.118  331.916   4.7734  314.203   4.1563 17.71280 6.329317 
1 1 1   11    3   16 o   43.226   1.1570   18.740   0.7022   17.928   1.4838   19.470   1.3332   42.334   1.7525   44.119   1.5110 -1.785301 2.313912 
1 1 1   11    3   17 o  228.533   2.3110  519.258   7.3631  485.588   13.176  561.908   16.690  220.224   2.9915  236.843   3.5235 -16.61850 4.622080 
1 1 1   11    3   18 o   35.403   1.4382   12.932   0.6799   10.340   1.5514   14.954   1.2104   32.142   2.4133   38.664   1.5652 -6.521606 2.876431 
1 1 1   11    3   19 o  271.965   2.6358  741.093   10.138  744.843   20.318  737.359   20.232  272.652   3.7260  271.278   3.7290 1.373535 5.271535 
1 1 1   11    3   20 o  167.015   1.8081  277.676   4.2364  301.102   9.3389  258.226   7.7537  173.415   2.6926  160.614   2.4138 12.80125 3.616155 
1 1 1   11    3   21 o   93.302   1.3452   87.144   1.7740   84.704   3.5697   89.555   3.5267   92.002   1.9400   94.602   1.8639 -2.600250 2.690333 
1 1 1   11    3   22 o   61.134   1.2661   37.377   1.0937   35.030   2.1320   39.850   2.2456   59.164   1.8017   63.104   1.7793 -3.939804 2.532223 
1 1 1   11    3   23 o   61.854   1.3084   38.061   1.1374   42.311   2.4883   34.483   2.0951   65.013   1.9137   58.696   1.7847 6.316971 2.616774 
1 1 1   11    3   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3   25 o   98.607   1.3634   96.715   1.8882  109.216   4.1533   86.295   3.4621  104.401   1.9891   92.813   1.8651 11.58789 2.726778 
1 1 1   11    3   26 o   70.472   1.2642   48.869   1.2390   40.384   2.1719   60.137   2.8846   63.486   1.7105   77.458   1.8620 -13.97174 2.528457 
1 1 1   11    3   27 o   75.347   1.2437   56.940   1.3240   60.131   2.6604   53.778   2.6358   77.454   1.7174   73.240   1.7994 4.214035 2.487404 
1 1 1   11    3   28 o   47.280   1.2638   22.467   0.8416   19.836   1.6620   25.166   1.7050   44.464   1.8689   50.097   1.7017 -5.632866 2.527517 
1 1 1   11    3   29 o   50.928   1.5506   25.970   1.1111   22.309   2.0859   30.142   2.3777   47.101   2.2143   54.755   2.1712 -7.654438 3.101160 
1 1 1   11    3   30 o   51.534   1.5269   26.717   1.1105   26.754   2.3071   26.683   2.1412   51.556   2.2374   51.511   2.0784 0.4520798E-01 3.053806 
1 1 1   11    3   31 o  140.926   1.7739  200.404   3.5331  194.295   6.8751  206.862   7.2683  138.735   2.4778  143.117   2.5393 -4.382874 3.547887 
1 1 1   11    3   32 o   46.438   1.5345   21.803   0.9955   22.247   1.8401   21.280   2.1688   46.994   1.9578   45.883   2.3634 1.110363 3.069028 
1 1 1   11    3   33 o   30.852   1.7958   9.6618   0.7581   6.3345   1.3855   13.683   1.6742   24.940   2.7776   36.764   2.2770 -11.82355 3.591604 
1 1 1   11    3   34 o   79.454   1.6030   64.313   1.7533   66.152   3.1273   61.965   3.9905   80.908   1.9326   77.999   2.5581 2.908432 3.206038 
1 1 1   11    3   35 o   51.155   1.5467   26.330   1.0953   28.754   2.5498   24.505   1.9200   53.117   2.4001   49.193   1.9515 3.924347 3.093368 
1 1 1   11    3   36 o   23.315   2.9580   6.0758   0.9162   7.4004   1.7019   4.5312   1.9845   26.672   3.1904   19.958   4.9820 6.714472 5.915969 
1 1 1   11    3   37 o   21.296   2.9693   5.1584   0.8594   3.5389   1.8278   6.5956   1.6220   17.520   4.9803   25.071   3.2348 -7.551296 5.938650 
1 1 1   11    3   38 o   19.404   3.5186   4.5033   1.0096   5.7108   1.7971   2.9553   2.3040   22.643   4.1208   16.166   5.7046 6.476686 7.037295 
1 1 1   11    3   39 o   36.667   2.0232   14.096   1.0471   15.406   2.1903   12.896   2.0060   38.297   2.8597   35.037   2.8627 3.259857 4.046356 
1 1 1   11    3   40 o   16.439   3.2680   3.1340   0.8839   4.9889   1.7572   1.2564   1.7787   20.722   4.3756   12.155   4.8553 8.566569 6.536034 
1 1 1   11    3   41 o   32.664   2.7989   12.083   1.2713   13.704   2.4637   10.356   2.6266   35.353   3.4845   29.976   4.3812 5.377577 5.597870 
1 1 1   11    4    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    1 o   99.377   1.3332   98.365   1.8663  111.363   3.9875   86.928   3.5082  105.524   1.8894   93.231   1.8815 12.29269 2.666386 
1 1 1   11    4    2 o  551.000   5.7778  3062.33   43.580  3191.07   77.138  2895.14  100.178  564.549   6.8318  537.452   9.3197 27.09735 11.55555 
1 1 1   11    4    3 o  415.244   3.6851  1726.38   21.622  1682.52   43.844  1769.05   42.661  410.030   5.3464  420.458   5.0731 -10.42758 7.370252 
1 1 1   11    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    8 o  267.478   3.6549  708.367   13.666  627.950   24.493  809.874   30.917  250.499   4.8888  284.457   5.4343 -33.95720 7.309764 
1 1 1   11    4    9 o  344.349   3.0896  1182.23   14.928  1245.43   32.677  1129.08   27.482  352.776   4.6314  335.921   4.0906 16.85526 6.179185 
1 1 1   11    4   10 o  162.455   1.7057  264.071   3.9168  273.611   7.8305  254.524   7.8367  165.392   2.3673  159.518   2.4564 5.874359 3.411394 
1 1 1   11    4   11 o  281.148   2.5701  787.351   10.152  737.240   18.733  846.633   22.161  271.437   3.4507  290.859   3.8096 -19.42227 5.140114 
1 1 1   11    4   12 o  141.264   1.6717  195.947   3.2799  164.650   5.7231  237.963   7.6831  128.297   2.2304  154.232   2.4908 -25.93492 3.343454 
1 1 1   11    4   13 o  136.888   1.6075  186.287   3.0856  172.256   5.6310  203.296   6.8260  131.225   2.1455  142.552   2.3942 -11.32765 3.214902 
1 1 1   11    4   14 o  259.133   2.5552  672.497   9.3561  680.088   18.355  664.605   19.083  260.633   3.5213  257.633   3.7036 2.999817 5.110363 
1 1 1   11    4   15 o  272.752   2.8344  743.585   10.908  792.062   23.015  699.909   20.736  281.173   4.0928  264.331   3.9224 16.84222 5.668819 
1 1 1   11    4   16 o   96.019   1.3216   92.104   1.7914   84.081   3.4499  100.771   3.7263   91.675   1.8816  100.363   1.8564 -8.687843 2.643216 
1 1 1   11    4   17 o  209.352   2.0856  438.365   6.1486  447.209   13.068  430.507   11.612  211.332   3.0919  207.373   2.7998 3.959030 4.171185 
1 1 1   11    4   18 o   66.584   1.1850   42.850   1.0810   33.150   1.8125   57.185   2.6788   57.565   1.5743   75.603   1.7716 -18.03780 2.370016 
1 1 1   11    4   19 o  210.549   2.1271  442.630   6.2965  424.627   11.714  463.555   13.615  205.947   2.8438  215.151   3.1641 -9.204071 4.254255 
1 1 1   11    4   20 o   69.384   1.2625   47.715   1.2205   52.783   2.7863   43.764   2.1719   72.629   1.9182   66.139   1.6419 6.490089 2.524949 
1 1 1   11    4   21 o  113.459   1.4652  128.499   2.3392  134.627   5.0319  123.175   4.3715  115.976   2.1694  110.942   1.9701 5.033669 2.930477 
1 1 1   11    4   22 o   73.059   1.2196   53.377   1.2592   51.803   2.4453   55.047   2.5958   71.950   1.6993   74.167   1.7500 -2.217140 2.439278 
1 1 1   11    4   23 o  122.283   1.6544  149.778   2.8598  156.282   5.7723  143.392   5.6678  124.916   2.3105  119.649   2.3685 5.267075 3.308795 
1 1 1   11    4   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4   25 f   40.288   1.4610   16.390   0.8163   15.114   1.7879   17.461   1.5022   38.824   2.3026   41.752   1.7990 -2.927902 2.922025 
1 1 1   11    4   26 o   24.935   2.2352   6.2208   0.7690   8.5617   1.7142   4.3162   1.3947   29.174   2.9378   20.695   3.3696 8.479170 4.470454 
1 1 1   11    4   27 o   55.022   1.5036   30.059   1.1478   21.962   2.0675   40.166   2.5805   46.772   2.2101   63.272   2.0392 -16.49974 3.007180 
1 1 1   11    4   28 o   18.195   2.7395   3.7480   0.7376   0.8571   1.7111   5.9382   1.2964   12.105   4.7850   24.285   2.6690 -12.18090 5.479024 
1 1 1   11    4   29 o   26.137   2.0743   6.7620   0.7527   8.4050   1.7664   5.5419   1.3117   28.837   3.0627   23.437   2.7985 5.400736 4.148668 
1 1 1   11    4   30 o   74.049   1.4390   55.010   1.5037   51.505   2.8631   58.887   3.1672   71.578   2.0000   76.521   2.0695 -4.943504 2.877995 
1 1 1   11    4   31 o   40.937   1.5709   16.679   0.8980   19.403   2.0459   14.549   1.6005   43.863   2.3322   38.012   2.1053 5.850803 3.141898 
1 1 1   11    4   32 o   53.614   1.5383   28.605   1.1406   25.777   1.9814   32.440   2.6880   50.582   1.9586   56.646   2.3726 -6.063812 3.076629 
1 1 1   11    4   33 o   48.376   1.4615   23.620   0.9847   23.415   1.7848   23.872   2.1965   48.190   1.8519   48.561   2.2615 -0.3711357 2.923008 
1 1 1   11    4   34 o   68.372   1.5411   47.377   1.4898   46.000   2.9553   48.777   3.0044   67.364   2.1935   69.380   2.1652 -2.015640 3.082119 
1 1 1   11    4   35 o   9.9434   2.9035  -0.2190   0.7578  -2.0459   1.6865   1.2718   1.3763   7.9614   3.8030   11.925   4.3886 -3.963921 5.807090 
1 1 1   11    4   36 o   16.936   3.4160   3.2113   0.8497   2.9768   1.5421   3.4990   1.8924   16.318   4.5541   17.554   5.0928 -1.235716 6.831970 
1 1 1   11    4   37 o   28.907   2.4666   9.1387   0.9362   7.1270   2.1596   10.678   1.6527   25.637   4.2119   32.177   2.5682 -6.539968 4.933161 
1 1 1   11    4   38 o   24.085   3.6255   6.7914   1.1994   6.0180   2.3685   7.5848   2.4299   22.515   5.3348   25.656   4.9108 -3.141127 7.250947 
1 1 1   11    4   39 o   46.386   1.5892   22.138   1.0326   21.516   1.8985   22.880   2.2641   45.778   2.0736   46.994   2.4089 -1.215443 3.178455 
1 1 1   11    4   40 o   17.272   3.8440   3.6332   1.0213   4.2179   2.4330   3.2102   1.7603   18.200   5.8776   16.343   4.9558 1.857513 7.688008 
1 1 1   11    4   41 o   54.979   1.8884   32.067   1.4301   33.045   2.5651   30.834   3.2317   56.334   2.2767   53.623   3.0134 2.711182 3.776745 
1 1 1   11    5    0 o  486.724   4.2694  2366.68   29.336  2220.21   56.082  2527.32   61.511  470.971   5.9539  502.477   6.1207 -31.50528 8.538878 
1 1 1   11    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    5    2 o  402.804   3.4601  1623.66   19.708  1587.61   39.325  1659.87   39.506  398.320   4.9363  407.288   4.8499 -8.967621 6.920143 
1 1 1   11    5    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    5    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    5    6 o  204.414   2.1162  417.339   6.1083  397.953   11.717  438.454   12.761  199.463   2.9370  209.365   3.0476 -9.902222 4.232468 
1 1 1   11    5    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    5    8 o   86.711   1.1826   74.161   1.4323   90.415   3.2532   61.375   2.5590   95.083   1.7107   78.339   1.6333 16.74326 2.365209 
1 1 1   11    5    9 o  309.353   2.7974  955.154   12.196  1007.37   25.980  908.949   22.988  317.296   4.0939  301.409   3.8134 15.88687 5.594841 
1 1 1   11    5   10 o  139.377   1.5770  194.449   3.1050  184.246   6.2177  204.626   6.2024  135.721   2.2906  143.033   2.1682 -7.311050 3.154024 
1 1 1   11    5   11 o   25.677   1.4449   6.6261   0.5052   9.5232   1.1090   4.2025   0.9277   30.857   1.7970   20.497   2.2631 10.35983 2.889774 
1 1 1   11    5   12 o  426.689   3.7090  1819.42   22.295  1909.32   47.585  1740.16   41.951  436.554   5.4501  416.823   5.0322 19.73026 7.418028 
1 1 1   11    5   13 o  404.583   3.6353  1639.19   20.788  1588.00   40.514  1693.14   42.695  398.108   5.0883  411.059   5.1933 -12.95068 7.270505 
1 1 1   11    5   14 o  305.225   3.0734  933.565   13.262  950.789   26.321  916.073   26.729  308.073   4.2719  302.377   4.4199 5.695801 6.146889 
1 1 1   11    5   15 o  162.635   2.5103  264.690   8.1654  264.690   8.1654  ?   ?   162.635   2.5103  ?   ?       ?      ? 
1 1 1   11    5   16 o  321.223   3.0947  1033.90   14.052  1008.64   27.461  1060.38   28.778  317.214   4.3284  325.231   4.4243 -8.017273 6.189473 
1 1 1   11    5   17 o  117.580   1.4740  138.365   2.4488  130.062   4.8415  146.863   4.9551  114.008   2.1233  121.151   2.0450 -7.142746 2.947966 
1 1 1   11    5   18 o  116.555   1.4208  135.913   2.3412  141.229   4.7462  130.738   4.6203  118.804   1.9975  114.306   2.0210 4.498489 2.841576 
1 1 1   11    5   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    5   20 o   62.475   1.2489   39.131   1.0924   40.047   2.0367   38.071   2.3562   63.268   1.6096   61.682   1.9100 1.585857 2.497774 
1 1 1   11    5   21 o   95.196   1.3551   90.719   1.8211   98.685   3.7079   83.030   3.5789   99.306   1.8669   91.086   1.9646 8.220009 2.710126 
1 1 1   11    5   22 o   33.594   1.6550   11.147   0.7627   10.270   1.3056   12.380   1.8340   32.031   2.0381   35.157   2.6083 -3.126488 3.310096 
1 1 1   11    5   23 o   36.045   1.7274   12.991   0.8491   8.2790   1.5360   18.816   1.8985   28.743   2.6720   43.347   2.1899 -14.60369 3.454706 
1 1 1   11    5   24 o   60.564   1.2359   36.749   1.0544   41.638   2.1688   32.124   2.0521   64.489   1.6815   56.639   1.8116 7.850216 2.471710 
1 1 1   11    5   25 o   52.682   1.4501   27.459   1.0674   22.293   1.9169   33.949   2.4084   47.165   2.0322   58.200   2.0691 -11.03518 2.900159 
1 1 1   11    5   26 o   32.056   1.5791   9.9146   0.6842   15.348   1.7050   6.2730   1.1428   39.112   2.1796   25.001   2.2855 14.11094 3.158209 
1 1 1   11    5   27 o   54.557   1.3868   29.855   1.0693   29.995   2.1873   29.722   2.0920   54.678   2.0001   54.435   1.9216 0.2429199 2.773619 
1 1 1   11    5   28 o   52.417   1.5324   27.525   1.0767   42.682   2.4668   15.784   1.9108   65.218   1.8912   39.617   2.4116 25.60127 3.064705 
1 1 1   11    5   29 f  101.341   1.4192  103.175   2.0315   95.637   3.9905  110.991   4.1380   97.562   2.0451  105.120   1.9682 -7.558464 2.838385 
1 1 1   11    5   30 o  112.247   1.4977  126.776   2.3768  128.548   4.7155  124.975   4.7923  113.048   2.0856  111.446   2.1501 1.602425 2.995435 
1 1 1   11    5   31 o  103.135   1.5111  107.235   2.2011  100.977   4.4052  113.486   4.3991  100.102   2.2004  106.167   2.0718 -6.065536 3.022241 
1 1 1   11    5   32 o   47.624   1.5074   22.451   0.9979   18.159   1.7480   28.161   2.3255   42.434   2.0596   52.813   2.2016 -10.37881 3.014822 
1 1 1   11    5   33 o   34.122   1.6579   11.831   0.7968   10.998   1.6282   12.629   1.5606   32.917   2.4731   35.327   2.2088 -2.409660 3.315881 
1 1 1   11    5   34 o   69.903   1.6295   49.648   1.6089   52.107   3.2041   47.167   3.2317   71.674   2.2352   68.131   2.3717 3.542442 3.258990 
1 1 1   11    5   35 o   26.296   2.7781   7.6959   0.9310   5.4190   2.0644   9.5662   1.6957   22.058   4.8126   30.534   2.7768 -8.476200 5.556268 
1 1 1   11    5   36 o   12.803   3.2204   1.3853   0.7886   0.1935   1.5084   2.6911   1.6527   10.034   4.2740   15.572   4.8183 -5.538204 6.440727 
1 1 1   11    5   37 o   16.621   3.2718   3.1259   0.7916   3.5359   1.7388   2.7832   1.4531   17.540   4.8130   15.701   4.4332 1.839232 6.543563 
1 1 1   11    5   38 o   22.598   3.4928   5.9923   1.0933   6.9396   1.9814   4.8261   2.4392   25.317   3.9132   19.878   5.7867 5.439129 6.985647 
1 1 1   11    5   39 o   24.058   2.5485   6.2475   0.8653   6.8383   1.8125   5.7078   1.6558   25.144   3.6042   22.972   3.6040 2.172123 5.096946 
1 1 1   11    5   40 o   16.070   3.3745   2.9295   0.9788   0.4086   2.3747   4.6971   1.6650   11.974   5.2344   20.166   4.2601 -8.191892 6.748913 
1 1 1   11    5   41 o   35.000   2.5098   13.492   1.2232   13.627   2.2426   13.329   2.6911   35.528   3.1560   34.471   3.9034 1.057323 5.019661 
1 1 1   11    6    0 o  582.034   6.8500  3395.14   56.368  3462.14  114.831  3330.54  110.715  587.661   9.7702  576.408   9.6039 11.25299 13.70004 
1 1 1   11    6    1 o  293.341   2.8742  856.417   11.801  914.214   26.223  809.121   21.458  302.284   4.3374  284.397   3.7725 17.88748 5.748477 
1 1 1   11    6    2 o  288.095   3.8267  827.032   15.437  874.628   34.158  787.783   28.167  295.609   5.7775  280.580   5.0194 15.02899 7.653376 
1 1 1   11    6    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    6    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    6    6 o  475.694   4.9321  2251.72   31.484  2342.49   78.370  2190.76   52.626  483.543   8.1037  467.846   5.6243 15.69644 9.864233 
1 1 1   11    6    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    6    8 o  187.152   1.8449  348.339   4.8307  373.856   10.767  327.576   8.7613  193.329   2.7847  180.974   2.4206 12.35582 3.689715 
1 1 1   11    6    9 o  219.397   2.1468  476.006   6.5625  538.844   15.050  427.419   11.637  232.084   3.2423  206.710   2.8147 25.37364 4.293636 
1 1 1   11    6   10 o  267.884   2.4686  718.354   9.3455  699.494   18.893  736.816   18.493  264.400   3.5728  271.369   3.4074 -6.969269 4.937129 
1 1 1   11    6   11 o  135.210   1.5210  181.839   2.8873  197.923   6.3437  168.404   5.2992  140.665   2.2549  129.755   2.0420 10.90961 3.042083 
1 1 1   11    6   12 o   85.357   1.2513   72.654   1.5003   86.581   3.1979   60.346   2.8262   93.040   1.7186   77.675   1.8193 15.36554 2.502663 
1 1 1   11    6   13 o  347.097   3.1633  1204.17   15.427  1169.40   28.705  1244.57   33.353  341.725   4.2000  352.470   4.7313 -10.74524 6.326522 
1 1 1   11    6   14 o  233.136   2.3343  543.053   7.6783  601.202   16.079  489.904   14.696  245.059   3.2806  221.212   3.3218 23.84645 4.668693 
1 1 1   11    6   15 o  189.521   2.0793  359.326   5.5681  350.976   10.804  368.207   11.489  187.254   2.8849  191.788   2.9953 -4.534271 4.158679 
1 1 1   11    6   16 o   94.362   1.3072   88.755   1.7385   99.345   3.7018   79.377   3.2778   99.650   1.8574   89.074   1.8399 10.57542 2.614427 
1 1 1   11    6   17 o  343.610   3.0771  1179.78   14.888  1107.13   27.838  1263.29   32.004  332.314   4.1886  354.907   4.5088 -22.59286 6.154140 
1 1 1   11    6   18 o  143.124   3.1852   0.0000   0.0000  ?   ?   205.154   9.1177  ?   ?   143.124   3.1852      ?      ? 
1 1 1   11    6   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    6   20 f  150.939   1.6658  227.891   3.5524  243.726   7.3052  212.902   6.9151  156.040   2.3408  145.837   2.3708 10.20258 3.331696 
1 1 1   11    6   21 o  194.498   1.9140  378.760   5.2634  389.701   10.691  368.148   10.368  197.264   2.7097  191.732   2.7038 5.532013 3.827902 
1 1 1   11    6   22 o   50.228   1.1126   25.284   0.7837   30.268   1.6312   20.675   1.5084   55.002   1.4829   45.454   1.6592 9.547962 2.225292 
1 1 1   11    6   23 o  107.574   1.4034  115.805   2.1330  123.835   4.3715  108.153   4.1656  111.216   1.9653  103.933   2.0040 7.282944 2.806852 
1 1 1   11    6   24 o   47.472   1.2541   22.453   0.8381   19.916   1.5636   25.384   1.8063   44.597   1.7531   50.347   1.7939 -5.749908 2.508253 
1 1 1   11    6   25 o   68.010   1.2241   46.318   1.1770   47.201   2.3931   45.462   2.3163   68.647   1.7430   67.372   1.7190 1.274727 2.448106 
1 1 1   11    6   26 o   23.043   2.6353   5.5290   0.8120   7.6646   1.7111   3.6004   1.5452   27.591   3.1008   18.495   4.2620 9.096273 5.270652 
1 1 1   11    6   27 o  101.449   1.3907  103.298   1.9903  102.113   4.1318  104.399   3.8400  100.874   2.0480  102.024   1.8819 -1.150536 2.781365 
1 1 1   11    6   28 o   14.564   3.0906   2.1399   0.7225   1.1919   1.6128   2.9092   1.3087   12.531   4.7238   16.597   3.9865 -4.066500 6.181162 
1 1 1   11    6   29 o   43.907   1.5868   19.403   0.9822   19.086   2.0459   19.695   1.8893   43.551   2.3489   44.264   2.1341 -0.7127228 3.173633 
1 1 1   11    6   30 o  101.278   1.4624  103.195   2.0926  104.012   4.0950  102.340   4.2793  101.704   2.0132  100.852   2.1216 0.8511887 2.924715 
1 1 1   11    6   31 o   44.768   1.4974   20.161   0.9447   20.748   2.0029   19.636   1.7879   45.370   2.2073   44.165   2.0241 1.204830 2.994898 
1 1 1   11    6   32 o   93.645   1.3673   88.660   1.8014   81.583   3.6925   95.401   3.5174   89.938   2.0528   97.351   1.8066 -7.412117 2.734555 
1 1 1   11    6   33 o   35.009   2.1308   12.555   1.0522   11.477   2.0982   13.640   2.1105   33.467   3.1347   36.551   2.8870 -3.084145 4.261633 
1 1 1   11    6   34 o   65.401   1.4116   43.484   1.2935   46.627   2.4699   40.028   2.7156   67.959   1.8172   62.843   2.1607 5.115555 2.823236 
1 1 1   11    6   35 o   15.995   2.5312   2.5708   0.7208   5.4374   1.4100  -0.4270   1.4746   22.951   3.0718   9.0388   4.0239 13.91239 5.062448 
1 1 1   11    6   36 o   12.034   3.3820   0.7466   0.9210  -0.5161   1.8893   1.9476   1.7971   10.108   4.5257   13.961   5.0269 -3.853589 6.763985 
1 1 1   11    6   37 o   13.937   3.4013   2.0144   0.8180   2.7494   1.7787   1.3885   1.5145   15.613   5.0238   12.260   4.5865 3.353139 6.802506 
1 1 1   11    6   38 o   44.411   1.8169   20.107   1.1241   16.543   1.9845   24.763   2.5928   40.000   2.4807   48.823   2.6553 -8.823055 3.633753 
1 1 1   11    6   39 o   47.661   1.7562   23.732   1.1720   21.658   2.4515   25.633   2.2456   45.495   2.6942   49.827   2.2534 -4.332176 3.512347 
1 1 1   11    6   40 o   14.224   3.4447   2.3117   0.8280   2.1596   1.5053   2.4975   1.8401   13.772   4.6254   14.677   5.1059 -0.9047289 6.889457 
1 1 1   11    6   41 o   20.160   4.0289   5.3412   1.2008   5.0350   2.7095   5.5849   2.1565   19.180   6.2034   21.140   5.1426 -1.959946 8.057799 
1 1 1   11    7    0 o  384.808   3.4393  1478.18   18.653  1409.22   35.177  1556.02   39.709  375.285   4.6868  394.331   5.0349 -19.04523 6.878686 
1 1 1   11    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7    5 o  740.466   8.6471  5502.76   90.441  5620.96  187.300  5392.40  174.889  748.076   12.519  732.857   11.932 15.21887 17.29427 
1 1 1   11    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7    7 o  450.866   3.8831  2034.23   24.751  2006.82   48.593  2062.68   50.445  447.776   5.4260  453.956   5.5562 -6.179840 7.766143 
1 1 1   11    7    8 o  222.668   2.2286  495.532   7.0117  467.534   13.615  525.263   14.457  216.189   3.1489  229.147   3.1545 -12.95850 4.457159 
1 1 1   11    7    9 o  228.934   2.2443  524.292   7.2603  493.126   14.291  556.477   14.758  222.018   3.2184  235.850   3.1287 -13.83301 4.488510 
1 1 1   11    7   10 o  485.958   4.1328  2361.66   28.323  2456.42   59.855  2276.53   53.763  495.168   6.0439  476.749   5.6385 18.41876 8.265675 
1 1 1   11    7   11 o  259.454   2.4157  669.700   8.7624  630.328   15.852  718.365   19.593  250.990   3.1578  267.919   3.6566 -16.92853 4.831363 
1 1 1   11    7   12 o  132.875   1.4840  175.478   2.7682  160.364   5.0719  193.640   6.0948  126.618   2.0028  139.132   2.1903 -12.51420 2.967957 
1 1 1   11    7   13 o  483.261   4.1400  2340.00   28.258  2266.23   54.467  2419.54   58.724  475.384   5.7287  491.138   5.9784 -15.75461 8.280040 
1 1 1   11    7   14 o  101.756   1.4365  103.778   2.0555  100.307   4.3254  106.921   3.9168  100.128   2.1599  103.383   1.8943 -3.254372 2.872921 
1 1 1   11    7   15 o  220.253   2.2141  485.630   6.8934  483.062   13.529  488.297   14.054  219.664   3.0795  220.842   3.1820 -1.178589 4.428136 
1 1 1   11    7   16 o   23.739   1.9595   6.1243   0.5748   3.5789   1.2349   8.3405   1.0752   18.605   3.4484   28.873   1.8619 -10.26849 3.918923 
1 1 1   11    7   17 o  130.404   1.5262  170.110   2.8129  179.273   5.7385  161.301   5.5173  133.847   2.1437  126.960   2.1728 6.887070 3.052310 
1 1 1   11    7   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7   19 o  211.401   4.0303   0.0000   0.0000  ?   ?   448.017   17.040  ?   ?   211.401   4.0303      ?      ? 
1 1 1   11    7   20 o  133.736   1.5094  178.594   2.8452  170.517   5.3699  187.696   6.0518  130.531   2.0569  136.940   2.2097 -6.409119 3.018862 
1 1 1   11    7   21 o   29.870   1.8484   9.0763   0.7601   6.5556   1.4961   11.680   1.5452   25.582   2.9241   34.158   2.2619 -8.576120 3.696808 
1 1 1   11    7   22 o  172.365   1.7583  297.788   4.2656  301.670   8.1131  293.483   8.9948  173.566   2.3372  171.163   2.6276 2.402710 3.516604 
1 1 1   11    7   23 o  146.836   1.7803  213.845   3.6598  187.902   6.5987  246.153   8.2176  136.951   2.4091  156.722   2.6217 -19.77057 3.560516 
1 1 1   11    7   24 o   91.736   1.3022   84.405   1.6858   90.817   3.3731   77.998   3.3700   95.230   1.7710   88.243   1.9095 6.986977 2.604345 
1 1 1   11    7   25 o  111.255   1.4367  123.603   2.2519  139.957   4.7954  109.123   4.2455  118.168   2.0291  104.342   2.0344 13.82606 2.873314 
1 1 1   11    7   26 o   75.807   1.3136   57.649   1.4019   56.841   2.9522   58.380   2.6696   75.290   1.9606   76.323   1.7488 -1.033875 2.627215 
1 1 1   11    7   27 o  129.307   1.7070  167.641   3.1092  160.420   5.8460  175.844   6.6417  126.366   2.3131  132.248   2.5111 -5.881615 3.414087 
1 1 1   11    7   28 o   83.023   1.3776   68.856   1.6101   76.364   3.4775   62.383   2.9983   87.209   1.9938   78.837   1.9016 8.371887 2.755191 
1 1 1   11    7   29 o   66.537   1.3508   44.822   1.2454   47.969   2.2917   41.076   2.7279   69.151   1.6570   63.924   2.1337 5.227406 2.701597 
1 1 1   11    7   30 o  113.131   1.5567  128.776   2.4872  139.426   5.1149  118.696   4.8415  117.691   2.1730  108.571   2.2296 9.119835 3.113404 
1 1 1   11    7   31 o   39.447   1.7058   15.775   0.9207   10.380   1.7019   22.134   2.0060   32.028   2.6569   46.866   2.1402 -14.83750 3.411638 
1 1 1   11    7   32 o   8.4349   2.7850  -2.0608   0.8438  -3.6250   1.6005  -0.3164   1.7848   6.5797   3.2581   10.290   4.5178 -3.710378 5.570065 
1 1 1   11    7   33 o   22.101   2.9660   5.3089   0.8816   4.3131   1.9446   6.1348   1.6128   19.777   4.9283   24.425   3.3015 -4.647781 5.932017 
1 1 1   11    7   34 o   30.519   1.8675   9.5012   0.7997   9.4372   1.4899   9.5754   1.7265   30.451   2.4464   30.586   2.8223 -0.1342258 3.735030 
1 1 1   11    7   35 o   20.115   2.9160   4.3505   0.7934   3.4560   1.4131   5.4958   1.8094   17.765   4.0637   22.466   4.1831 -4.701120 5.831927 
1 1 1   11    7   36 o   16.261   3.4146   2.6515   1.0060   0.0860   2.0736   5.0688   1.9538   11.339   4.9239   21.183   4.7323 -9.843309 6.829283 
1 1 1   11    7   37 o   15.059   3.3008   2.3965   0.8709   0.7281   1.9016   3.8062   1.6067   11.790   4.8978   18.329   4.4263 -6.539740 6.601522 
1 1 1   11    7   38 o   21.034   3.6643   5.1659   1.0805   3.7571   1.9169   6.9857   2.4760   17.802   5.1131   24.267   5.2501 -6.465376 7.328589 
1 1 1   11    7   39 o   11.270   3.3574   0.1046   0.9961  -1.6251   1.9907   1.8371   1.9937   9.0012   4.2373   13.539   5.2089 -4.537622 6.714723 
1 1 1   11    7   40 o   33.328   2.2608   11.904   1.0637   12.982   2.1842   10.881   2.0736   34.842   3.1345   31.814   3.2589 3.027575 4.521677 
1 1 1   11    7   41 o   40.735   2.3725   18.463   1.3009   15.323   2.9092   21.003   2.3531   36.885   3.9436   44.586   2.6389 -7.701084 4.745069 
1 1 1   11    8    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8    4 o  322.335   3.6959  1055.29   15.857  960.976   38.375  1121.70   27.024  309.829   6.1930  334.841   4.0354 -25.01291 7.391735 
1 1 1   11    8    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8    7 o  330.039   2.9857  1088.76   13.921  1046.73   26.880  1133.90   28.874  323.443   4.1553  336.636   4.2886 -13.19275 5.971454 
1 1 1   11    8    8 o  139.712   1.5255  190.777   2.9353  231.315   7.0994  162.202   5.0043  152.075   2.3342  127.349   1.9648 24.72599 3.051020 
1 1 1   11    8    9 o  220.314   2.1413  484.008   6.6252  508.431   14.423  463.257   12.254  225.433   3.1990  215.195   2.8472 10.23746 4.282535 
1 1 1   11    8   10 o  318.389   2.7638  1013.66   12.432  980.112   24.045  1049.58   25.740  312.944   3.8417  323.835   3.9743 -10.89090 5.527517 
1 1 1   11    8   11 o  409.724   3.5028  1681.07   20.293  1663.91   40.062  1698.69   41.125  407.609   4.9143  411.838   4.9928 -4.229126 7.005592 
1 1 1   11    8   12 o  126.533   1.4921  160.318   2.6661  167.111   5.2654  153.351   5.4006  129.252   2.0369  123.814   2.1809 5.438148 2.984178 
1 1 1   11    8   13 o  163.015   1.7523  265.249   4.0003  258.161   7.3421  273.733   8.7890  160.635   2.2853  165.395   2.6570 -4.759689 3.504596 
1 1 1   11    8   14 o  163.723   1.8158  268.201   4.1979  291.425   8.5954  246.030   8.2053  170.652   2.5184  156.794   2.6166 13.85779 3.631656 
1 1 1   11    8   15 f  304.591   2.8732  928.638   12.361  895.592   23.820  964.285   25.694  298.976   3.9836  310.206   4.1415 -11.22989 5.746411 
1 1 1   11    8   16 o   81.320   1.3353   66.173   1.5352   68.278   3.0781   64.079   3.0628   82.611   1.8630   80.029   1.9135 2.581841 2.670679 
1 1 1   11    8   17 o  198.043   2.1094  392.661   5.9062  407.086   11.984  378.642   11.646  201.630   2.9717  194.456   2.9945 7.173599 4.218796 
1 1 1   11    8   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8   19 o  159.340   1.8444  253.947   4.1527  268.296   8.5617  240.433   8.0640  163.707   2.6149  154.974   2.6017 8.732742 3.688745 
1 1 1   11    8   20 o   81.943   1.2007   66.803   1.3782   53.665   2.5528   82.219   2.9952   73.235   1.7429   90.651   1.6520 -17.41610 2.401443 
1 1 1   11    8   21 o  110.765   1.3982  123.289   2.1772  108.478   4.3715  137.985   4.3377  104.104   2.0996  117.425   1.8470 -13.32020 2.796339 
1 1 1   11    8   22 o   31.876   1.6694   10.171   0.7513   9.2928   1.4623   11.099   1.5452   30.461   2.4002   33.292   2.3207 -2.830765 3.338706 
1 1 1   11    8   23 o  119.364   1.6479  142.535   2.7774  149.232   5.8030  136.387   5.3268  122.044   2.3774  116.683   2.2826 5.361534 3.295824 
1 1 1   11    8   24 o  177.342   1.8593  315.079   4.6545  302.469   8.9057  328.885   9.7505  173.645   2.5643  181.040   2.6929 -7.394913 3.718565 
1 1 1   11    8   25 o   19.071   2.4627   3.7697   0.6377   3.9352   1.3517   3.6219   1.2073   19.456   3.6090   18.687   3.3519 0.7693329 4.925479 
1 1 1   11    8   26 o   71.494   1.2390   51.079   1.2494   47.244   2.3654   55.373   2.6481   68.661   1.7226   74.327   1.7814 -5.666779 2.477988 
1 1 1   11    8   27 o  143.076   1.8142  205.567   3.6615  229.008   7.6431  184.010   7.0287  150.904   2.5324  135.248   2.5985 15.65596 3.628400 
1 1 1   11    8   28 o   36.442   1.6602   13.877   0.8094   17.513   1.5237   9.7567   1.7265   41.776   1.8237   31.109   2.7748 10.66643 3.320472 
1 1 1   11    8   29 o   40.227   1.5792   16.381   0.8846   20.389   1.8278   12.623   1.7142   45.046   2.0288   35.408   2.4206 9.638107 3.158386 
1 1 1   11    8   30 o   83.473   1.4075   70.781   1.6299   77.629   3.0443   62.890   3.5082   87.920   1.7313   79.026   2.2197 8.893745 2.815022 
1 1 1   11    8   31 o   65.572   1.2969   43.229   1.2016   42.363   2.3347   44.148   2.4760   64.903   1.7986   66.241   1.8689 -1.338272 2.593832 
1 1 1   11    8   32 o   92.036   1.4288   85.101   1.8447   80.704   3.3884   90.354   4.0489   89.488   1.8932   94.585   2.1404 -5.097038 2.857517 
1 1 1   11    8   33 o   34.046   1.7156   11.661   0.8156   13.077   1.8493   10.543   1.4592   35.843   2.5798   32.249   2.2624 3.594421 3.431295 
1 1 1   11    8   34 o   66.045   1.3632   44.120   1.2719   44.483   2.4852   43.739   2.6051   66.343   1.8730   65.746   1.9812 0.5977936 2.726385 
1 1 1   11    8   35 o   36.170   1.9223   13.453   0.9731   16.291   2.0244   10.826   1.8739   39.911   2.5362   32.428   2.8894 7.483196 3.844554 
1 1 1   11    8   36 o   30.861   2.0239   9.7799   0.8763   8.1562   1.6097   11.720   1.9231   28.070   2.8673   33.652   2.8573 -5.581940 4.047877 
1 1 1   11    8   37 o   33.002   2.2571   11.381   1.0024   11.634   2.4515   11.207   1.6957   33.042   3.7096   32.961   2.5724 0.8148575E-01 4.514182 
1 1 1   11    8   38 o   18.429   3.6419   4.0890   1.0187   4.9521   1.8340   3.0106   2.2917   20.728   4.5479   16.130   5.6896 4.598293 7.283865 
1 1 1   11    8   39 o   47.867   1.7405   23.780   1.1749   21.986   2.2211   25.796   2.4945   45.992   2.4146   49.743   2.5074 -3.751308 3.480991 
1 1 1   11    8   40 o   17.201   3.5012   3.1405   1.0497   6.9673   2.4330   0.2365   1.8463   23.786   5.2548   10.616   4.6282 13.17041 7.002390 
1 1 1   11    8   41 f   25.353   4.4877   8.9437   1.5725   8.2452   4.3960   9.3327   2.4484   22.252   7.8770   28.454   4.3024 -6.202278 8.975335 
1 1 1   11    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    9    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    9    3 o  224.743   2.1447  505.108   6.8122  477.478   13.382  533.760   13.876  218.484   3.0624  231.003   3.0035 -12.51930 4.289410 
1 1 1   11    9    4 o  396.439   7.5921   0.0000   0.0000  ?   ?   1574.21   60.196  ?   ?   396.439   7.5921      ?      ? 
1 1 1   11    9    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    9    6 o  156.346   1.7369  242.814   3.7971  263.817   8.5094  225.890   6.8567  162.407   2.6198  150.284   2.2812 12.12292 3.473804 
1 1 1   11    9    7 o  528.521   4.4754  2797.55   33.426  2779.57   68.208  2814.83   65.550  526.838   6.4733  530.203   6.1816 -3.364624 8.950750 
1 1 1   11    9    8 o  172.461   1.7749  296.564   4.3110  279.880   8.0763  315.666   9.2467  167.277   2.4141  177.646   2.6026 -10.36906 3.549791 
1 1 1   11    9    9 o  247.345   2.3624  610.328   8.2225  581.812   15.351  643.221   17.707  241.148   3.1829  253.542   3.4919 -12.39441 4.724837 
1 1 1   11    9   10 o  415.305   3.5901  1727.19   21.085  1751.19   42.529  1703.59   41.816  418.165   5.0852  412.445   5.0693 5.720123 7.180291 
1 1 1   11    9   11 o  188.521   1.8670  355.495   4.9752  352.033   9.7444  359.107   10.165  187.584   2.5973  189.457   2.6827 -1.872787 3.734056 
1 1 1   11    9   12 o  201.976   2.0795  408.712   5.9291  426.780   11.677  390.073   12.045  206.522   2.8270  197.430   3.0505 9.091293 4.159023 
1 1 1   11    9   13 o  323.656   3.1216  1048.72   14.277  1091.79   29.448  1008.18   27.712  330.095   4.4606  317.216   4.3681 12.87827 6.243132 
1 1 1   11    9   14 o   88.002   1.2375   77.464   1.5366   77.298   2.9553   77.645   3.2010   87.905   1.6809   88.100   1.8167 -0.1947861 2.475070 
1 1 1   11    9   15 o   87.348   1.2522   76.212   1.5353   74.745   2.8508   77.924   3.3270   86.440   1.6490   88.255   1.8849 -1.814735 2.504385 
1 1 1   11    9   16 o  192.079   2.0265  369.134   5.4997  345.157   10.718  394.401   11.296  185.675   2.8863  198.482   2.8455 -12.80708 4.053096 
1 1 1   11    9   17 o  352.159   3.1927  1243.39   15.894  1197.66   31.101  1291.19   32.505  345.543   4.5003  358.775   4.5300 -13.23160 6.385400 
1 1 1   11    9   18 o  176.363   1.9736  311.414   4.9213  303.013   9.8150  319.862   9.8703  173.975   2.8208  178.751   2.7609 -4.775955 3.947106 
1 1 1   11    9   19 o  239.342   2.2290  573.517   7.5409  600.075   15.434  548.143   14.746  244.757   3.1529  233.926   3.1518 10.83046 4.458046 
1 1 1   11    9   20 o  291.819   2.7788  853.992   11.444  857.032   23.805  851.177   22.039  292.288   4.0722  291.351   3.7821 0.9368286 5.557615 
1 1 1   11    9   21 o  218.254   2.1760  477.356   6.7162  482.589   13.440  472.129   13.425  219.452   3.0622  217.056   3.0924 2.395813 4.352023 
1 1 1   11    9   22 f  201.676   2.1631  407.459   6.1504  400.764   11.707  414.870   12.958  199.954   2.9275  203.398   3.1853 -3.444473 4.326257 
1 1 1   11    9   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    9   24 f   91.836   1.2623   84.479   1.6359   84.253   3.3976   84.689   3.1549   91.712   1.8523   91.960   1.7154 -0.2481842 2.524630 
1 1 1   11    9   25 o  147.191   1.7455  217.365   3.6274  214.247   6.9888  220.729   7.5418  146.112   2.3916  148.271   2.5432 -2.159332 3.491097 
1 1 1   11    9   26 o  102.826   1.3943  105.978   2.0206  104.801   3.8431  107.283   4.2609  102.238   1.8795  103.414   2.0601 -1.176346 2.788613 
1 1 1   11    9   27 o  162.015   1.8729  264.193   4.2900  272.148   8.6016  256.278   8.5586  164.461   2.6151  159.569   2.6818 4.892532 3.745745 
1 1 1   11    9   28 o   67.333   1.2333   45.541   1.1709   50.393   2.3777   40.833   2.3071   70.879   1.6773   63.787   1.8084 7.092377 2.466531 
1 1 1   11    9   29 o   34.732   1.6148   12.322   0.7761   14.463   1.4961   10.015   1.6128   37.942   1.9715   31.523   2.5581 6.419220 3.229696 
1 1 1   11    9   30 o   78.079   1.3974   61.591   1.5291   65.590   2.9123   57.170   3.2195   80.797   1.8022   75.361   2.1360 5.436066 2.794729 
1 1 1   11    9   31 o  120.747   1.6806  147.190   2.8671  143.158   5.5572  151.486   5.9228  119.062   2.3338  122.432   2.4188 -3.369850 3.361106 
1 1 1   11    9   32 o   15.151   3.4680   2.2358   0.8029   1.5176   1.2902   3.4191   2.1258   12.508   4.2823   17.795   5.4562 -5.287518 6.935992 
1 1 1   11    9   33 o   42.546   1.3955   18.326   0.8376   19.261   1.6466   17.357   1.7050   43.674   1.8851   41.419   2.0582 2.254219 2.791006 
1 1 1   11    9   34 f   17.153   3.4560   3.1186   0.9502   5.0319   1.9937   1.3763   1.8155   21.308   4.7944   12.997   4.9789 8.311031 6.911996 
1 1 1   11    9   35 o   63.205   1.4956   40.590   1.3339   36.674   2.6020   44.710   2.7371   60.052   2.1664   66.358   2.0624 -6.305843 2.991158 
1 1 1   11    9   36 o   36.363   1.7981   13.596   0.9207   15.514   1.9016   11.796   1.7848   38.887   2.4450   33.840   2.6372 5.046978 3.596204 
1 1 1   11    9   37 o   34.501   2.1360   12.143   1.0177   8.8228   1.7725   16.620   2.3900   29.071   3.0486   39.930   2.9927 -10.85905 4.272059 
1 1 1   11    9   38 o   22.008   3.4613   5.7737   1.0774   7.2806   2.0122   4.0366   2.3194   25.860   3.8905   18.156   5.7261 7.703728 6.922701 
1 1 1   11    9   39 o   25.826   2.9064   7.4603   1.0318   8.9518   2.2733   6.2208   1.8893   28.364   4.0074   23.289   4.2106 5.074673 5.812750 
1 1 1   11    9   40 o   31.074   2.1800   10.369   0.9537   11.609   1.9323   9.1607   1.8831   33.015   2.9263   29.133   3.2319 3.882265 4.359917 
1 1 1   11    9   41 o   39.809   5.2628   19.553   4.1902   19.553   4.1902  ?   ?    39.809   5.2628  ?   ?       ?      ? 
1 1 1   11   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10    2 o  314.788   2.8388  991.371   12.637  995.306   25.279  987.438   25.270  315.413   4.0074  314.164   4.0218 1.249573 5.677504 
1 1 1   11   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10    5 o  281.383   3.0205  801.332   11.634  727.139   26.336  860.043   20.840  269.558   4.8851  293.209   3.5539 -23.65103 6.041021 
1 1 1   11   10    6 o  531.424   4.4545  2812.57   33.223  3044.69   73.058  2618.99   60.930  551.388   6.6249  511.461   5.9565 39.92706 8.908946 
1 1 1   11   10    7 o  472.592   4.0695  2235.71   27.188  2141.16   53.517  2333.34   55.262  462.435   5.7865  482.749   5.7237 -20.31369 8.139037 
1 1 1   11   10    8 f  168.634   1.8015  284.455   4.2961  285.164   8.6292  283.751   8.5555  168.843   2.5554  168.425   2.5399 0.4185486 3.602913 
1 1 1   11   10    9 o  122.637   1.3490  150.359   2.3342  148.746   4.4759  152.116   4.8783  121.951   1.8351  123.323   1.9779 -1.371925 2.698090 
1 1 1   11   10   10 o  342.819   3.0263  1176.15   14.668  1140.94   28.800  1212.70   29.891  337.594   4.2655  348.045   4.2941 -10.45108 6.052545 
1 1 1   11   10   11 o  317.027   2.8071  1005.25   12.574  964.669   24.364  1048.54   25.986  310.424   3.9243  323.630   4.0148 -13.20538 5.614145 
1 1 1   11   10   12 o  150.022   1.6086  224.579   3.4030  239.161   7.2253  211.596   6.4328  154.612   2.3366  145.433   2.2116 9.179169 3.217280 
1 1 1   11   10   13 o  107.995   1.3528  116.494   2.0627  126.554   4.2947  107.197   3.9690  112.474   1.9092  103.516   1.9171 8.958496 2.705592 
1 1 1   11   10   14 o  202.940   2.0296  412.287   5.8226  429.686   11.738  395.160   11.554  207.191   2.8327  198.688   2.9075 8.503418 4.059272 
1 1 1   11   10   15 o  127.102   1.5154  161.769   2.7201  156.887   5.5419  166.475   5.3422  125.214   2.2130  128.989   2.0708 -3.774467 3.030743 
1 1 1   11   10   16 o   89.400   1.2373   79.973   1.5636   76.539   3.1058   83.454   3.1488   87.466   1.7754   91.333   1.7238 -3.866943 2.474585 
1 1 1   11   10   17 o  128.303   3.0863   0.0000   0.0000  ?   ?   164.850   7.9196  ?   ?   128.303   3.0863      ?      ? 
1 1 1   11   10   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10   19 o  149.797   1.6242  224.167   3.4308  234.498   7.2653  214.923   6.5003  153.056   2.3734  146.538   2.2180 6.518051 3.248447 
1 1 1   11   10   20 o  223.499   2.2766  501.324   7.1617  485.465   14.997  515.819   13.707  220.083   3.4072  226.914   3.0204 -6.831253 4.553222 
1 1 1   11   10   21 o  122.495   1.4453  146.499   2.4333  123.762   4.1257  179.193   5.9320  111.203   1.8550  133.786   2.2170 -22.58256 2.890695 
1 1 1   11   10   22 o  120.229   1.4803  144.945   2.5010  148.119   4.7339  141.389   5.3023  121.638   1.9459  118.821   2.2312 2.816284 2.960546 
1 1 1   11   10   23 o   40.894   2.4790   0.0000   0.0000  ?   ?    16.764   2.0275  ?   ?    40.894   2.4790      ?      ? 
1 1 1   11   10   24 o  244.254   2.4153  600.260   8.3335  603.878   16.251  596.453   17.105  245.051   3.3158  243.457   3.5129 1.594513 4.830652 
1 1 1   11   10   25 o  169.291   1.9064  288.028   4.5588  286.289   9.3604  289.680   8.8873  168.769   2.7731  169.813   2.6168 -1.044113 3.812845 
1 1 1   11   10   26 o   96.194   1.3475   92.805   1.8317   93.327   3.5912   92.261   3.7386   96.477   1.8612   95.912   1.9490 0.5649643 2.694899 
1 1 1   11   10   27 o   48.803   1.1807   23.810   0.8125   26.594   1.7172   21.310   1.5421   51.503   1.6671   46.103   1.6725 5.399799 2.361471 
1 1 1   11   10   28 o   61.118   1.3967   37.471   1.1839   37.104   2.1197   37.936   2.6819   60.809   1.7429   61.428   2.1829 -0.6189270 2.793368 
1 1 1   11   10   29 o   34.927   1.5258   12.188   0.7456   15.185   1.6312   9.6645   1.3732   38.861   2.0988   30.993   2.2153 7.868074 3.051666 
1 1 1   11   10   30 o   68.122   1.3397   46.378   1.2838   52.795   2.7863   40.894   2.3808   72.461   1.9226   63.783   1.8663 8.677658 2.679481 
1 1 1   11   10   31 o   46.954   1.6446   22.408   1.0817   24.705   2.0951   19.956   2.2364   49.498   2.1164   44.410   2.5179 5.087826 3.289212 
1 1 1   11   10   32 o   43.194   1.4421   18.889   0.8679   14.432   1.6527   23.817   1.8278   37.782   2.1872   48.606   1.8803 -10.82314 2.884301 
1 1 1   11   10   33 o   50.785   1.6692   26.485   1.1765   29.611   2.2241   22.975   2.4975   54.096   2.0557   47.474   2.6304 6.622002 3.338404 
1 1 1   11   10   34 o   60.478   1.5832   37.141   1.3501   36.726   2.5774   37.598   2.8355   60.164   2.1420   60.793   2.3321 -0.6292839 3.166495 
1 1 1   11   10   35 o   12.811   3.1848   1.5815   0.7314   2.0521   1.3578   1.0322   1.5852   13.837   4.3831   11.785   4.6217 2.052092 6.369553 
1 1 1   11   10   36 o   35.815   2.1987   13.402   1.0933   13.093   2.4299   13.655   1.9876   35.272   3.4446   36.358   2.7333 -1.085911 4.397305 
1 1 1   11   10   37 o   37.991   2.2397   15.131   1.1945   15.237   2.2426   15.010   2.5559   38.259   2.9308   37.723   3.3877 0.5352173 4.479496 
1 1 1   11   10   38 o   13.116   3.7315   1.4051   1.0610   1.6466   1.9261   1.1090   2.3624   13.214   5.1124   13.019   5.4368 0.1955643 7.462981 
1 1 1   11   10   39 o   28.156   2.5693   8.7912   0.9965   6.8905   2.0306   10.623   1.9569   24.794   4.0948   31.517   3.1045 -6.722347 5.138629 
1 1 1   11   10   40 o   12.081   3.5173   1.1415   0.9482   1.0045   2.2948   1.2380   1.6159   12.424   5.2813   11.737   4.6467 0.6870089 7.034507 
1 1 1   11   10   41 o   22.438   6.7734   7.4219   3.2932   7.4219   3.2932  ?   ?    22.438   6.7734  ?   ?       ?      ? 
1 1 1   11   11    0 o  570.911   5.9153  3276.62   45.497  3326.82   77.568  3205.41  110.039  576.416   6.7285  565.406   9.7310 11.01044 11.83064 
1 1 1   11   11    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11    4 o  463.050   5.5186  2148.08   36.136  2110.47   71.879  2186.11   72.671  458.971   7.8304  467.129   7.7785 -8.158417 11.03722 
1 1 1   11   11    5 o  116.420   1.4282  135.590   2.3487  136.894   4.5865  134.222   4.8138  116.994   1.9601  115.846   2.0777 1.148582 2.856375 
1 1 1   11   11    6 o  216.414   2.1208  467.594   6.4749  446.112   12.306  491.446   13.664  211.181   2.9137  221.647   3.0824 -10.46632 4.241592 
1 1 1   11   11    7 o  361.553   3.1037  1308.32   15.869  1316.34   31.645  1300.26   31.832  362.666   4.3628  360.441   4.4157 2.225311 6.207442 
1 1 1   11   11    8 o  105.336   1.3025  110.949   1.9384  112.048   3.9905  109.910   3.7693  105.843   1.8851  104.829   1.7978 1.013870 2.604974 
1 1 1   11   11    9 o   82.713   1.1131   68.032   1.2915   55.815   2.3962   82.317   2.8017   74.704   1.6038   90.723   1.5441 -16.01865 2.226265 
1 1 1   11   11   10 o  540.409   4.5895  2927.19   35.062  2839.75   68.696  3018.34   71.614  532.178   6.4542  548.640   6.5265 -16.46191 9.178927 
1 1 1   11   11   11 o  316.252   2.8868  999.300   12.885  937.752   24.564  1067.21   27.101  306.038   4.0132  326.466   4.1507 -20.42719 5.773544 
1 1 1   11   11   12 o  173.639   1.9469  301.726   4.7808  302.878   9.5539  300.573   9.5693  173.971   2.7458  173.307   2.7608 0.6636505 3.893791 
1 1 1   11   11   13 o  353.262   3.2108  1250.98   16.033  1260.78   31.602  1240.88   32.545  354.682   4.4549  351.842   4.6249 2.840088 6.421531 
1 1 1   11   11   14 o  198.392   2.0285  389.624   5.6263  342.789   10.082  448.760   12.730  185.062   2.7240  211.723   3.0064 -26.66112 4.056926 
1 1 1   11   11   15 o  147.959   1.5631  218.768   3.2665  235.140   6.7830  203.560   6.3007  153.292   2.2124  142.627   2.2088 10.66464 3.126284 
1 1 1   11   11   16 o  199.686   1.9974  398.688   5.6308  383.828   10.786  414.919   11.781  195.804   2.7542  203.568   2.8937 -7.764114 3.994868 
1 1 1   11   11   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11   18 o  287.638   5.0981   0.0000   0.0000  ?   ?   830.683   29.328  ?   ?   287.638   5.0981      ?      ? 
1 1 1   11   11   19 o  149.558   1.6026  222.470   3.3635  244.340   7.4189  204.331   6.1532  156.233   2.3743  142.883   2.1532 13.34949 3.205265 
1 1 1   11   11   20 o  131.248   1.5550  171.713   2.8498  180.130   6.3683  164.896   5.1579  134.136   2.3738  128.359   2.0092 5.776688 3.109929 
1 1 1   11   11   21 o  115.045   1.5205  130.724   2.3843  121.550   4.0397  143.938   5.8184  110.204   1.8328  119.887   2.4266 -9.683044 3.041001 
1 1 1   11   11   22 o   23.706   2.3526   6.0031   0.7135   8.4941   1.4223   3.4959   1.4316   29.118   2.4424   18.294   4.0218 10.82448 4.705276 
1 1 1   11   11   23 o  105.213   1.5552  111.023   2.3065  113.007   4.4360  108.875   4.8046  106.204   2.0884  104.223   2.3050 1.981155 3.110368 
1 1 1   11   11   24 o  102.888   1.4424  106.675   2.0715  113.080   3.8769   99.327   4.4483  106.245   1.8245   99.531   2.2346 6.714432 2.884834 
1 1 1   11   11   25 o  119.022   1.4594  141.377   2.4415  153.538   5.3238  131.076   4.5097  123.711   2.1517  114.333   1.9722 9.377541 2.918778 
1 1 1   11   11   26 o   93.246   1.2813   86.964   1.6854   78.480   3.2102   96.341   3.5482   88.470   1.8143   98.022   1.8099 -9.552116 2.562677 
1 1 1   11   11   27 o   81.336   1.4094   66.045   1.6080   61.572   2.9430   71.433   3.5451   78.334   1.8785   84.338   2.1017 -6.003922 2.818830 
1 1 1   11   11   28 o   88.238   1.3286   78.351   1.6510   74.266   3.4130   82.179   3.1979   85.985   1.9847   90.492   1.7670 -4.507133 2.657271 
1 1 1   11   11   29 o   14.214   3.4606   1.9126   0.8455   2.1105   1.7019   1.7172   1.6804   14.679   4.9182   13.749   4.8698 0.9299631 6.921216 
1 1 1   11   11   30 o   78.407   1.3619   61.755   1.5038   63.194   3.1979   60.478   2.8385   79.246   2.0177   77.568   1.8297 1.678429 2.723791 
1 1 1   11   11   31 o  103.189   1.5580  107.565   2.2708  102.949   4.5865  112.091   4.4974  100.965   2.2713  105.413   2.1332 -4.448685 3.116020 
1 1 1   11   11   32 o   29.400   2.3252   8.8621   0.9462   11.775   2.0459   6.3560   1.7603   33.953   3.0129   24.846   3.5423 9.107075 4.650304 
1 1 1   11   11   33 o   34.525   2.2053   12.135   1.0589   9.0624   1.9231   15.901   2.3562   29.668   3.2410   39.382   2.9915 -9.714233 4.410553 
1 1 1   11   11   34 o   19.621   2.8326   4.1612   0.7510   4.3837   1.6804   3.9813   1.3578   19.987   4.3259   19.254   3.6582 0.7330799 5.665287 
1 1 1   11   11   35 o   89.984   1.6390   82.615   2.0849   80.969   4.0827   84.332   4.2609   89.089   2.2913   90.879   2.3442 -1.789848 3.278070 
1 1 1   11   11   36 o   41.873   1.8687   18.008   1.0631   17.578   1.8186   18.613   2.5590   41.475   2.1924   42.271   3.0269 -0.7958984 3.737484 
1 1 1   11   11   37 o   27.307   3.0577   8.3351   1.1220   6.2515   2.2333   10.439   2.2548   23.291   4.9439   31.323   3.5994 -8.031422 6.115355 
1 1 1   11   11   38 o   35.532   2.1340   13.389   1.0605   15.713   2.1381   11.102   2.1043   38.761   2.7581   32.303   3.2572 6.458187 4.268012 
1 1 1   11   11   39 o   30.277   2.5224   9.9740   1.0773   10.847   2.2794   9.1914   2.0429   31.493   3.6189   29.061   3.5148 2.432550 5.044858 
1 1 1   11   11   40 o   12.755   3.6957   1.3954   1.0541   1.5790   1.8493   1.1520   2.4515   12.680   4.9865   12.829   5.4561 -0.1484385 7.391497 
1 1 1   11   11   41 o   34.643   6.9222   17.249   4.6264   17.249   4.6264  ?   ?    34.643   6.9222  ?   ?       ?      ? 
1 1 1   11   12    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   12    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   12    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   12    3 o  163.399   1.7190  265.921   3.9537  288.203   8.5340  246.688   7.3667  169.749   2.5137  157.049   2.3453 12.69914 3.437928 
1 1 1   11   12    4 o  121.857   1.3733  148.392   2.3649  154.420   4.8753  142.713   4.5926  124.258   1.9617  119.455   1.9223 4.802849 2.746598 
1 1 1   11   12    5 o  257.656   2.2759  663.847   8.2679  670.089   17.363  658.172   15.784  258.808   3.3544  256.504   3.0767 2.303162 4.551741 
1 1 1   11   12    6 o  134.305   1.4726  177.998   2.7433  202.196   6.4051  159.870   4.7985  142.181   2.2525  126.430   1.8977 15.75039 2.945289 
1 1 1   11   12    7 o  170.576   1.7194  290.535   4.1387  304.764   8.7060  277.641   7.8889  174.548   2.4939  166.603   2.3676 7.945496 3.438722 
1 1 1   11   12    8 o  338.281   3.0481  1145.01   14.566  1163.34   30.090  1127.82   28.232  340.895   4.4134  335.667   4.2053 5.228210 6.096141 
1 1 1   11   12    9 o  237.611   2.3590  560.181   7.8439  624.359   17.596  508.563   14.153  249.777   3.5224  225.445   3.1388 24.33139 4.718025 
1 1 1   11   12   10 o  227.084   2.2568  509.570   7.1355  582.500   16.435  453.611   12.611  241.251   3.4062  212.916   2.9614 28.33595 4.513569 
1 1 1   11   12   11 o  410.102   3.6162  1686.00   20.966  1633.63   41.896  1738.45   41.967  403.712   5.1888  416.491   5.0381 -12.77890 7.232324 
1 1 1   11   12   12 o   55.998   1.1579   30.753   0.8983   22.896   1.5759   41.168   2.0890   47.843   1.6470   64.153   1.6281 -16.31071 2.315887 
1 1 1   11   12   13 o  159.055   1.7784  250.405   3.9450  283.020   9.0071  224.987   7.0195  168.162   2.6781  149.948   2.3406 18.21414 3.556800 
1 1 1   11   12   14 o   73.880   1.5468   0.0000   0.0000  ?   ?    54.599   2.2856  ?   ?    73.880   1.5468      ?      ? 
1 1 1   11   12   15 o  226.665   3.1036   0.0000   0.0000  ?   ?   514.471   14.070  ?   ?   226.665   3.1036      ?      ? 
1 1 1   11   12   16 o  136.407   1.5799  185.967   3.0441  174.883   5.8737  197.892   6.3191  132.194   2.2216  140.620   2.2469 -8.426514 3.159737 
1 1 1   11   12   17 o   56.635   2.2327   32.125   1.7879   32.907   3.5789   31.344   3.5727   57.326   3.1215   55.945   3.1931 1.380310 4.465383 
1 1 1   11   12   18 o   65.602   1.3128   43.091   1.2123   49.376   2.5006   37.177   2.3531   70.250   1.7798   60.954   1.9303 9.295399 2.625567 
1 1 1   11   12   19 o  149.293   1.6591  222.751   3.4963  243.874   7.2899  203.283   6.7185  156.084   2.3352  142.502   2.3573 13.58148 3.318169 
1 1 1   11   12   20 o  212.607   2.2916  452.600   6.8840  426.455   13.357  480.405   14.205  206.277   3.2376  218.936   3.2441 -12.65854 4.583272 
1 1 1   11   12   21 o   92.421   1.3315   85.451   1.7394   89.334   3.5604   81.743   3.4007   94.472   1.8844   90.369   1.8816 4.102730 2.662928 
1 1 1   11   12   22 o  145.685   1.7595  212.784   3.6222  218.619   7.1639  206.816   7.3267  147.714   2.4249  143.656   2.5501 4.057434 3.518979 
1 1 1   11   12   23 o   67.178   1.3020   45.357   1.2285   52.457   2.4975   38.483   2.4177   72.377   1.7254   61.980   1.9504 10.39765 2.604001 
1 1 1   11   12   24 o   73.590   1.3442   54.310   1.3970   50.630   2.7802   58.027   2.8078   71.078   1.9557   76.102   1.8448 -5.024590 2.688487 
1 1 1   11   12   25 o  200.411   2.1723  404.511   6.1514  397.341   12.518  411.439   12.094  198.629   3.1512  202.193   2.9908 -3.563736 4.344545 
1 1 1   11   12   26 o   19.120   2.5507   3.8064   0.6694   4.8599   1.3670   2.7955   1.3117   21.954   3.1134   16.286   4.0412 5.667768 5.101424 
1 1 1   11   12   27 o   23.344   2.4419   5.7423   0.7189   10.282   1.6589   2.2702   1.2687   31.957   2.5955   14.732   4.1370 17.22493 4.883788 
1 1 1   11   12   28 o  113.092   1.5857  128.751   2.5316  132.578   4.9521  124.748   5.1794  114.838   2.1561  111.347   2.3258 3.491112 3.171457 
1 1 1   11   12   29 o   56.434   1.3424   32.021   1.0702   32.671   2.1012   31.347   2.1811   57.026   1.8424   55.842   1.9529 1.183479 2.684821 
1 1 1   11   12   30 o   43.835   1.3916   19.200   0.8392   18.358   1.4592   20.340   1.9753   42.746   1.7068   44.924   2.1985 -2.178246 2.783272 
1 1 1   11   12   31 f   9.8892   2.9891  -0.2032   0.7767   0.6789   1.4653  -1.1981   1.6527   10.999   4.4014   8.7797   4.0457 2.218962 5.978298 
1 1 1   11   12   32 o   48.402   1.5843   23.712   1.0706   23.673   1.9599   23.759   2.3593   48.412   2.0242   48.392   2.4377 0.2036285E-01 3.168572 
1 1 1   11   12   33 o   41.134   1.7200   17.208   0.9998   18.171   2.0214   16.266   1.9784   42.284   2.3903   39.983   2.4740 2.300255 3.440047 
1 1 1   11   12   34 o   13.110   3.7620   0.8800   1.1153   1.7388   1.9077  -0.3287   2.6849   13.825   5.1523   12.395   5.4832 1.429504 7.524077 
1 1 1   11   12   35 o   25.524   2.7499   7.1400   0.9312   8.7890   1.8002   5.3729   1.9292   29.095   3.0936   21.954   4.5472 7.141867 5.499744 
1 1 1   11   12   36 o   15.982   3.8658   2.4907   1.2000   4.2670   2.0644   0.0246   2.8662   19.104   5.2454   12.860   5.6800 6.244164 7.731528 
1 1 1   11   12   37 o   12.468   3.3648   1.2534   0.8374   0.3779   1.5022   2.3562   1.8924   10.220   4.3051   14.716   5.1723 -4.496544 6.729518 
1 1 1   11   12   38 o   25.232   2.6806   7.1492   0.8844   4.4175   1.7080   10.082   1.8340   19.535   4.4669   30.929   2.9648 -11.39396 5.361229 
1 1 1   11   12   39 o   23.908   3.0831   6.4831   0.9991   9.8427   2.2794   3.8615   1.7787   29.906   3.8109   17.910   4.8475 11.99658 6.166146 
1 1 1   11   12   40 o   13.735   3.3515   1.8178   0.8042   0.3564   1.3087   4.1472   2.0859   9.4350   3.9985   18.036   5.3798 -8.600776 6.703019 
1 1 1   11   13    0 o  153.167   2.4770   0.0000   0.0000  ?   ?   234.645   7.5878  ?   ?   153.167   2.4770      ?      ? 
1 1 1   11   13    1 f  302.538   2.7689  915.865   11.826  911.852   24.465  919.621   22.889  301.891   4.0520  303.185   3.7748 -1.293671 5.537892 
1 1 1   11   13    2 o  290.705   2.6742  844.712   10.985  798.059   21.323  894.283   22.656  282.434   3.7748  298.976   3.7889 -16.54196 5.348386 
1 1 1   11   13    3 o  430.935   3.6649  1857.20   22.312  1918.49   46.212  1799.99   43.140  437.796   5.2778  424.074   5.0864 13.72134 7.329838 
1 1 1   11   13    4 o  283.639   2.5707  803.635   10.239  823.228   22.152  786.794   19.040  286.839   3.8614  280.438   3.3947 6.401428 5.141479 
1 1 1   11   13    5 o  263.880   2.4280  692.777   8.9951  641.605   16.512  754.013   19.759  253.243   3.2601  274.518   3.5989 -21.27547 4.855941 
1 1 1   11   13    6 o  398.456   3.4754  1589.54   19.582  1591.81   38.858  1587.22   39.475  398.748   4.8725  398.165   4.9571 0.5828247 6.950841 
1 1 1   11   13    7 o  290.279   2.6762  842.481   10.977  884.379   22.668  803.143   21.283  297.268   3.8128  283.290   3.7564 13.97858 5.352333 
1 1 1   11   13    8 o   90.756   1.2086   81.924   1.5388   88.707   3.3915   76.290   2.8170   94.175   1.8006   87.337   1.6127 6.837929 2.417256 
1 1 1   11   13    9 o  225.406   2.1969  508.427   6.9907  507.810   14.472  509.002   13.523  225.269   3.2122  225.543   2.9979 -0.2742615 4.393798 
1 1 1   11   13   10 o  101.516   1.3548  102.756   1.9304   84.492   3.6280  123.525   4.1257   91.905   1.9738  111.127   1.8563 -19.22118 2.709554 
1 1 1   11   13   11 o  180.982   2.4544   0.0000   0.0000  ?   ?   327.739   8.8842  ?   ?   180.982   2.4544      ?      ? 
1 1 1   11   13   12 o  146.504   1.6222  214.585   3.3555  209.566   6.4543  220.020   6.9888  144.724   2.2299  148.285   2.3565 -3.560989 3.244315 
1 1 1   11   13   13 f  168.521   2.5302   0.0000   0.0000  ?   ?   284.215   8.5279  ?   ?   168.521   2.5302      ?      ? 
1 1 1   11   13   14 o  332.795   4.3076  1110.29   28.671  1110.29   28.671  ?   ?   332.795   4.3076  ?   ?       ?      ? 
1 1 1   11   13   15 o  164.249   1.6938  270.042   3.9337  275.417   7.8551  264.650   7.8797  165.888   2.3676  162.610   2.4229 3.278168 3.387591 
1 1 1   11   13   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   13   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   13   18 o  143.558   1.6268  206.296   3.3024  201.972   6.5894  210.641   6.6202  142.049   2.3194  145.067   2.2818 -3.018753 3.253636 
1 1 1   11   13   19 o  127.943   1.5285  163.945   2.7413  165.203   5.1057  162.487   5.9197  128.482   1.9869  127.404   2.3232 1.078339 3.056994 
1 1 1   11   13   20 o  178.690   1.8380  318.925   4.6326  342.942   9.8150  297.455   8.7736  185.038   2.6522  172.341   2.5454 12.69696 3.676024 
1 1 1   11   13   21 o  188.225   2.0380  355.178   5.4233  349.538   10.924  360.738   10.770  186.734   2.9250  189.716   2.8386 -2.981522 4.075930 
1 1 1   11   13   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   13   23 o   89.107   1.3628   79.846   1.7082   86.993   3.3546   72.432   3.4806   93.195   1.7998   85.019   2.0469 8.176636 2.725655 
1 1 1   11   13   24 o   86.292   1.3950   74.675   1.7001   75.789   3.3178   73.504   3.4867   86.959   1.9076   85.625   2.0360 1.334602 2.790087 
1 1 1   11   13   25 o  117.733   1.4467  138.911   2.4043  152.359   4.9736  126.327   4.6541  123.249   2.0177  112.218   2.0737 11.03149 2.893306 
1 1 1   11   13   26 o  118.175   1.4611  139.922   2.4183  136.950   4.4483  143.462   5.2992  116.837   1.9036  119.514   2.2170 -2.677261 2.922110 
1 1 1   11   13   27 o   32.736   1.6667   10.851   0.7641   9.1914   1.5360   12.494   1.5206   30.213   2.5419   35.259   2.1564 -5.045830 3.333347 
1 1 1   11   13   28 o   35.699   1.5787   12.733   0.7893   10.236   1.4561   15.689   1.7234   31.897   2.2825   39.500   2.1815 -7.602707 3.157366 
1 1 1   11   13   29 o   77.032   1.2494   59.658   1.3471   60.282   2.4975   58.927   2.9245   77.499   1.6113   76.566   1.9098 0.9326782 2.498764 
1 1 1   11   13   30 o   40.332   1.6669   16.234   0.9369   14.540   1.6620   18.423   2.1473   37.975   2.1882   42.690   2.5150 -4.715054 3.333731 
1 1 1   11   13   31 o   67.741   1.3695   46.209   1.3066   45.404   2.4699   47.112   2.7740   67.142   1.8393   68.340   2.0296 -1.198257 2.739003 
1 1 1   11   13   32 o   58.169   1.3342   34.125   1.0967   36.160   2.2548   32.198   2.1350   59.857   1.8835   56.481   1.8901 3.376884 2.668324 
1 1 1   11   13   33 o   38.751   1.8208   15.346   0.9944   16.481   1.9630   14.180   2.0152   40.246   2.4388   37.257   2.7045 2.988598 3.641696 
1 1 1   11   13   34 o   43.136   1.7870   19.308   1.0148   20.481   1.7080   17.590   2.5006   44.978   1.8988   41.294   3.0278 3.683697 3.573929 
1 1 1   11   13   35 o   18.818   3.4590   3.9123   0.9236   2.7126   1.6036   5.5419   2.1780   15.604   4.7297   22.031   5.0486 -6.427044 6.918036 
1 1 1   11   13   36 o   53.137   1.7944   29.100   1.3435   29.371   2.8324   28.855   2.5559   53.295   2.6572   52.979   2.4122 0.3165932 3.588821 
1 1 1   11   13   37 o   25.251   3.0573   7.1540   1.0392   6.6386   2.2917   7.5817   1.9016   23.882   4.9632   26.621   3.5716 -2.738989 6.114678 
1 1 1   11   13   38 o   28.710   2.4774   8.9267   0.9937   7.3329   1.9661   10.555   2.0091   25.928   3.7915   31.493   3.1898 -5.565153 4.954787 
1 1 1   11   13   39 o   22.179   3.7624   6.1386   1.1843   7.4250   2.2548   4.7155   2.4945   25.204   4.6476   19.154   5.9180 6.050245 7.524850 
1 1 1   11   13   40 o   12.117   3.5339   1.1640   0.9745   1.1274   1.7971   1.2073   2.1289   11.799   4.8135   12.436   5.1752 -0.6371374 7.067728 
1 1 1   11   14    0 o  253.588   2.3023  643.333   8.2558  647.552   16.423  639.068   16.601  254.425   3.2275  252.751   3.2841 1.673981 4.604517 
1 1 1   11   14    1 o   84.714   1.1223   71.273   1.3358   80.431   2.9307   63.603   2.4545   89.679   1.6340   79.748   1.5389 9.931206 2.244594 
1 1 1   11   14    2 o  345.521   3.0207  1194.87   14.757  1173.42   29.682  1216.08   29.347  342.433   4.3339  348.609   4.2091 -6.175598 6.041498 
1 1 1   11   14    3 o   78.991   1.1227   62.396   1.2540   63.065   2.5344   61.741   2.4822   79.409   1.5958   78.572   1.5796 0.8379211 2.245334 
1 1 1   11   14    4 o  160.957   1.6782  258.480   3.8104  233.874   7.2561  285.690   8.0241  152.911   2.3726  169.003   2.3739 -16.09207 3.356347 
1 1 1   11   14    5 f  195.732   1.9405  383.209   5.3704  379.340   10.595  387.185   10.890  194.731   2.7205  196.733   2.7678 -2.002274 3.880933 
1 1 1   11   14    6 o   67.327   1.3164   45.333   1.7725   45.333   1.7725  ?   ?    67.327   1.3164  ?   ?       ?      ? 
1 1 1   11   14    7 o   20.358   1.7785   4.1452   0.4725   6.5219   1.1090   2.3808   0.8233   25.534   2.1716   15.182   2.8171 10.35272 3.556916 
1 1 1   11   14    8 o  225.647   1.9766  507.726   6.2806  478.089   11.750  541.756   13.492  218.601   2.6876  232.693   2.8991 -14.09180 3.953284 
1 1 1   11   14    9 f  380.137   3.2819  1442.62   17.573  1542.95   37.669  1354.88   32.941  392.464   4.7990  367.810   4.4780 24.65378 6.563772 
1 1 1   11   14   10 o  370.992   3.2551  1378.94   17.075  1385.64   34.585  1372.41   33.727  371.875   4.6500  370.110   4.5564 1.764740 6.510274 
1 1 1   11   14   11 o  339.306   3.1574  1152.64   15.113  1127.25   28.846  1180.57   31.743  335.413   4.3001  343.200   4.6246 -7.786957 6.314843 
1 1 1   11   14   12 o  182.743   1.9108  331.102   4.8844  372.888   10.995  297.698   8.7890  193.012   2.8482  172.474   2.5479 20.53793 3.821520 
1 1 1   11   14   13 o   75.489   1.0884   55.754   1.1342   47.177   1.9446   67.759   2.7218   68.676   1.4158   82.301   1.6535 -13.62502 2.176826 
1 1 1   11   14   14 o   96.559   1.3640   93.113   1.8585   97.840   3.9137   88.839   3.5389   98.887   1.9789   94.231   1.8778 4.655769 2.728028 
1 1 1   11   14   15 o  168.036   1.7186  281.609   4.0709  308.954   8.6784  257.449   7.6677  175.690   2.4698  160.383   2.3904 15.30699 3.437169 
1 1 1   11   14   16 o  157.829   3.2408   0.0000   0.0000  ?   ?   249.471   10.230  ?   ?   157.829   3.2408      ?      ? 
1 1 1   11   14   17 o   56.702   1.3130   32.361   1.0441   28.382   2.1289   36.191   2.0490   53.258   1.9987   60.145   1.7034 -6.887245 2.626065 
1 1 1   11   14   18 o  170.576   1.7208  291.024   4.1473  280.464   8.0302  302.303   8.5770  167.381   2.3988  173.770   2.4679 -6.389130 3.441621 
1 1 1   11   14   19 o   77.255   1.2298   59.633   1.3417   56.654   2.5774   62.868   2.7986   75.246   1.7126   79.265   1.7653 -4.018242 2.459595 
1 1 1   11   14   20 o   94.586   1.2528   88.967   1.6621   81.992   3.0351   97.410   3.6741   90.518   1.6765   98.654   1.8621 -8.136421 2.505647 
1 1 1   11   14   21 o   9.2626   3.0544  -1.8619   0.9174  -2.6358   1.5452  -0.7311   2.2579   7.1406   3.4617   11.385   5.0332 -4.244143 6.108706 
1 1 1   11   14   22 o   48.479   1.5695   23.617   1.0661   24.453   2.0029   22.665   2.2794   49.407   2.0270   47.551   2.3968 1.856842 3.139018 
1 1 1   11   14   23 o   61.989   1.2103   38.162   1.0470   48.670   2.3163   29.494   1.9108   69.714   1.6613   54.265   1.7606 15.44875 2.420662 
1 1 1   11   14   24 o   21.619   2.3995   4.8303   0.7026   5.3637   1.3271   4.2301   1.4930   23.095   2.8731   20.142   3.8440 2.953480 4.799037 
1 1 1   11   14   25 o  148.291   1.6108  220.114   3.3607  209.535   6.2669  232.348   7.2468  144.489   2.1686  152.094   2.3824 -7.604919 3.221586 
1 1 1   11   14   26 o   66.573   1.3806   44.272   1.2942   50.258   2.7771   39.048   2.4238   70.766   1.9621   62.379   1.9428 8.387100 2.761248 
1 1 1   11   14   27 o   23.534   2.4232   5.5593   0.7463   3.1611   1.2749   8.9457   1.8002   17.310   3.7866   29.757   3.0248 -12.44781 4.846437 
1 1 1   11   14   28 o   60.228   1.3700   36.576   1.1587   42.237   2.3501   31.070   2.2856   64.860   1.8117   55.597   2.0555 9.262711 2.739908 
1 1 1   11   14   29 o   61.514   1.4852   38.006   1.2891   40.206   2.7187   36.022   2.4515   63.194   2.1511   59.835   2.0485 3.359688 2.970452 
1 1 1   11   14   30 o   54.057   1.3573   29.406   1.0287   23.863   1.9569   35.549   2.1688   48.671   2.0103   59.443   1.8243 -10.77197 2.714644 
1 1 1   11   14   31 o   62.271   1.5143   39.166   1.3072   39.088   2.3439   39.263   2.9553   62.274   1.8820   62.268   2.3730 0.5306244E-02 3.028691 
1 1 1   11   14   32 o   27.007   2.6326   7.5878   0.9985   8.8320   2.0490   6.4051   1.9476   29.228   3.5052   24.787   3.9288 4.441320 5.265188 
1 1 1   11   14   33 f   14.498   3.1272   1.9139   0.8487   3.7663   1.5329  -0.3840   1.9016   18.566   4.2225   10.430   4.6140 8.135893 6.254494 
1 1 1   11   14   34 o   37.892   1.9030   14.816   1.0053   13.683   2.1565   15.805   1.8831   36.427   2.9601   39.357   2.3924 -2.930672 3.805997 
1 1 1   11   14   35 o   33.250   1.8672   11.396   0.8748   11.161   1.8248   11.612   1.6804   32.870   2.7757   33.630   2.4983 -0.7604942 3.734475 
1 1 1   11   14   36 f   52.243   1.4441   27.706   1.0624   31.230   2.2825   24.637   1.9876   55.325   2.0628   49.160   2.0216 6.165897 2.888218 
1 1 1   11   14   37 o   10.829   3.5277  -0.5694   0.9498  -1.2718   1.3578   1.0660   3.1611   7.4494   3.5047   14.209   6.1233 -6.759265 7.055314 
1 1 1   11   14   38 o   48.765   1.9917   25.033   1.3731   24.060   2.7218   26.023   2.7709   47.781   2.8482   49.748   2.7850 -1.966797 3.983498 
1 1 1   11   14   39 o   30.456   2.5487   10.140   1.0884   8.3927   2.1012   12.018   2.2579   27.581   3.8093   33.332   3.3870 -5.751526 5.097309 
1 1 1   11   14   40 o   15.533   3.6666   2.9648   0.9775   3.5973   1.7633   2.1780   2.1934   17.041   4.9071   14.024   5.4495 3.016450 7.333221 
1 1 1   11   15    0 o  159.116   1.5899  250.493   3.5122  278.179   8.1346  229.457   6.1809  166.767   2.4389  151.466   2.0403 15.30139 3.179841 
1 1 1   11   15    1 o   60.376   0.9502   35.628   0.7945   46.719   1.8739   27.464   1.3793   68.349   1.3709   52.404   1.3161 15.94470 1.900326 
1 1 1   11   15    2 o  132.971   1.4864  176.834   2.7945  182.695   5.6463  171.092   5.5327  135.152   2.0889  130.789   2.1151 4.362457 2.972730 
1 1 1   11   15    3 o  237.316   2.2047  563.281   7.3974  547.227   14.540  579.907   15.059  233.876   3.1084  240.757   3.1274 -6.881454 4.409431 
1 1 1   11   15    4 o  456.019   3.8493  2080.22   24.780  2153.61   51.809  2012.94   47.499  463.701   5.5865  448.337   5.2973 15.36374 7.698698 
1 1 1   11   15    5 o  178.523   1.7254  318.724   4.3549  330.086   8.8535  307.725   8.5709  181.653   2.4369  175.392   2.4433 6.260910 3.450877 
1 1 1   11   15    6 o  195.087   1.8798  380.808   5.1847  392.724   10.399  368.959   10.340  198.132   2.6242  192.042   2.6922 6.090393 3.759568 
1 1 1   11   15    7 o  229.922   2.1170  528.640   6.8795  545.498   14.134  512.655   13.403  233.490   3.0267  226.354   2.9606 7.135040 4.233985 
1 1 1   11   15    8 o  139.008   1.4458  193.263   2.8235  192.869   5.2931  193.714   6.0518  138.859   1.9059  139.157   2.1745 -0.2981720 2.891503 
1 1 1   11   15    9 o  599.171   4.8889  3604.61   41.421  3689.44   83.773  3521.65   81.930  606.144   6.9103  592.198   6.9175 13.94635 9.777740 
1 1 1   11   15   10 o  186.360   1.8745  345.178   4.9064  386.276   10.786  310.880   9.0010  196.462   2.7450  176.258   2.5533 20.20398 3.748945 
1 1 1   11   15   11 o  225.225   2.1681  502.719   6.8379  578.230   15.335  441.956   12.340  240.325   3.1906  210.125   2.9364 30.20064 4.336135 
1 1 1   11   15   12 o  279.120   2.5454  779.910   10.039  797.159   20.699  763.668   19.492  282.106   3.6687  276.134   3.5294 5.972626 5.090770 
1 1 1   11   15   13 o   89.170   1.2358   79.332   1.5503   76.023   2.8938   83.150   3.3393   87.175   1.6598   91.166   1.8314 -3.991043 2.471636 
1 1 1   11   15   14 o  418.257   3.7151  1756.53   21.958  1862.02   44.565  1654.08   43.284  430.661   5.1741  405.853   5.3325 24.80835 7.430133 
1 1 1   11   15   15 o   51.952   1.7739   0.0000   0.0000  ?   ?    27.003   1.8432  ?   ?    51.952   1.7739      ?      ? 
1 1 1   11   15   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   15   17 o  176.369   1.9108  308.703   4.7071  342.380   10.644  282.003   8.4388  184.902   2.8784  167.837   2.5140 17.06461 3.821697 
1 1 1   11   15   18 o  205.115   2.0032  421.329   5.8095  424.679   11.790  418.074   11.452  205.916   2.8629  204.315   2.8026 1.600845 4.006367 
1 1 1   11   15   19 o   38.280   1.3909   15.023   0.7272   10.774   1.4746   19.157   1.4346   32.805   2.2475   43.756   1.6393 -10.95092 2.781826 
1 1 1   11   15   20 o  156.402   1.7709  245.199   3.9111  263.399   7.8920  227.319   7.7537  162.167   2.4333  150.637   2.5736 11.52992 3.541818 
1 1 1   11   15   21 o  139.204   1.7146  194.157   3.3752  194.077   6.7062  194.239   6.7953  139.177   2.4092  139.232   2.4403 -0.5490112E-01 3.429179 
1 1 1   11   15   22 o  100.751   1.3207  101.286   1.8709   95.607   3.4714  107.925   4.0581   97.707   1.7764  103.795   1.9549 -6.087982 2.641425 
1 1 1   11   15   23 o   87.949   1.3930   77.493   1.7315   76.364   3.3792   78.680   3.5512   87.296   1.9355   88.603   2.0040 -1.307419 2.786068 
1 1 1   11   15   24 o  127.036   1.7308  161.539   3.0654  156.764   5.5357  167.464   6.8690  124.988   2.2145  129.084   2.6607 -4.095772 3.461677 
1 1 1   11   15   25 o   63.959   1.4194   40.774   1.2756   47.766   2.7771   34.833   2.3593   68.997   2.0125   58.921   2.0021 10.07545 2.838722 
1 1 1   11   15   26 o   42.327   1.3389   18.011   0.7994   19.252   1.5852   16.749   1.6128   43.807   1.8092   40.847   1.9742 2.960083 2.677821 
1 1 1   11   15   27 o   24.772   2.1425   6.2348   0.7414   4.9766   1.4469   7.5571   1.5206   22.174   3.2626   27.370   2.7779 -5.195852 4.285043 
1 1 1   11   15   28 o   79.507   1.4225   62.848   1.5828   54.473   2.8477   73.329   3.5635   73.625   1.9339   85.388   2.0867 -11.76336 2.845043 
1 1 1   11   15   29 o   99.096   1.4760   98.730   2.0466   97.379   3.7601  100.344   4.4913   98.407   1.9105   99.786   2.2504 -1.379318 2.952044 
1 1 1   11   15   30 o   23.471   2.8098   5.7279   0.8739   5.5542   1.4961   5.9720   2.1012   23.341   3.2048   23.601   4.6163 -0.2600727 5.619682 
1 1 1   11   15   31 o   52.294   1.5140   27.651   1.1128   23.280   2.1443   32.367   2.3132   47.971   2.2349   56.618   2.0428 -8.646423 3.027902 
1 1 1   11   15   32 o   36.066   1.8119   13.161   0.9152   10.583   1.6896   16.208   1.9968   32.222   2.6218   39.910   2.5016 -7.687744 3.623825 
1 1 1   11   15   33 o   29.710   2.1256   9.0271   0.8823   7.0472   1.6282   11.369   1.9261   26.144   3.1138   33.276   2.8942 -7.131643 4.251111 
1 1 1   11   15   34 o   44.343   1.6674   20.024   1.0436   21.611   2.1934   18.583   1.9907   46.006   2.3838   42.680   2.3321 3.326801 3.334850 
1 1 1   11   15   35 o   17.497   3.5290   3.4611   0.9368   2.4238   1.7818   4.6111   1.9753   14.942   5.0323   20.053   4.9490 -5.110352 7.058063 
1 1 1   11   15   36 o   25.303   3.2544   7.4327   1.1056   3.8984   2.1750   11.087   2.2487   18.220   5.5054   32.385   3.4718 -14.16463 6.508731 
1 1 1   11   15   37 o   24.028   3.2292   6.6750   1.0507   7.7015   1.9630   5.4927   2.2610   26.708   3.6749   21.347   5.3109 5.361164 6.458350 
1 1 1   11   15   38 o   32.005   2.4222   11.127   1.0876   11.750   2.0828   10.445   2.2764   33.142   3.1423   30.869   3.6871 2.272614 4.844468 
1 1 1   11   15   39 o   34.090   2.4800   12.618   1.1873   10.691   2.1903   14.899   2.5928   31.272   3.5021   36.908   3.5125 -5.636528 4.960046 
1 1 1   11   15   40 o   10.942   3.3648   0.2061   1.0095   1.1674   1.8770  -0.9124   2.1842   11.934   4.9024   9.9505   4.6102 1.983640 6.729558 
1 1 1   11   16    0 o  130.331   1.3574  169.298   2.4939  187.548   5.3053  153.108   4.7063  136.936   1.9372  123.726   1.9019 13.20982 2.714739 
1 1 1   11   16    1 o  349.670   3.0071  1223.45   14.865  1245.96   30.324  1201.80   29.159  352.821   4.2973  346.518   4.2075 6.302795 6.014138 
1 1 1   11   16    2 o  281.687   2.5073  791.256   9.9248  835.654   21.562  753.392   18.389  288.973   3.7309  274.401   3.3508 14.57269 5.014660 
1 1 1   11   16    3 o  125.014   1.3282  153.986   2.3113  133.331   4.0704  181.125   5.3483  115.459   1.7627  134.568   1.9872 -19.10903 2.656344 
1 1 1   11   16    4 o  150.048   1.5106  224.145   3.1764  238.710   7.0134  212.088   5.8061  154.480   2.2700  145.616   1.9936 8.863800 3.021168 
1 1 1   11   16    5 o  134.714   1.4652  180.488   2.7721  197.275   6.0826  166.432   5.0934  140.434   2.1656  128.993   1.9743 11.44133 2.930478 
1 1 1   11   16    6 o  146.194   1.5150  210.307   3.0790  180.781   5.3944  249.569   7.1731  134.437   2.0063  157.951   2.2707 -23.51376 3.030057 
1 1 1   11   16    7 o  283.406   2.4959  803.888   10.002  807.972   20.217  799.890   19.796  284.116   3.5578  282.696   3.5013 1.420441 4.991718 
1 1 1   11   16    8 o  328.368   2.9317  1079.33   13.603  1101.52   28.029  1058.40   26.428  331.637   4.2258  325.100   4.0647 6.536591 5.863377 
1 1 1   11   16    9 o  226.883   2.1076  515.283   6.7567  517.816   13.225  512.636   13.815  227.458   2.9071  226.308   3.0522 1.150314 4.215125 
1 1 1   11   16   10 o   70.096   1.0604   48.639   1.0380   54.943   2.3562   43.675   1.8555   74.113   1.5896   66.079   1.4040 8.033394 2.120860 
1 1 1   11   16   11 o  121.226   1.3920  146.982   2.3728  147.745   5.0657  146.310   4.4636  121.519   2.0843  120.934   1.8455 0.5846252 2.783927 
1 1 1   11   16   12 o  136.887   1.5342  182.898   2.8941  226.544   7.0011  152.141   4.9336  150.460   2.3266  123.313   2.0004 27.14758 3.068329 
1 1 1   11   16   13 o  143.885   1.5877  207.083   3.2292  212.991   6.6140  201.446   6.3099  145.889   2.2668  141.882   2.2236 4.006866 3.175371 
1 1 1   11   16   14 o  129.945   1.4837  168.697   2.7208  161.799   5.1917  176.293   5.7170  127.160   2.0414  132.729   2.1536 -5.568542 2.967394 
1 1 1   11   16   15 o  157.452   2.4786  245.777   5.4406  275.325   12.423  222.754   9.6799  165.765   3.7472  149.139   3.2453 16.62642 4.957153 
1 1 1   11   16   16 o  131.366   1.5719  172.210   2.9016  165.381   5.3852  180.188   6.2915  128.556   2.0945  134.176   2.3445 -5.619858 3.143810 
1 1 1   11   16   17 o  219.889   2.1766  484.117   6.7657  466.566   13.231  502.484   13.845  215.814   3.0654  223.964   3.0910 -8.149811 4.353267 
1 1 1   11   16   18 o   88.299   1.2510   77.666   1.5493   73.461   2.8416   82.707   3.4068   85.686   1.6582   90.912   1.8737 -5.226067 2.502050 
1 1 1   11   16   19 o  132.039   1.4785  174.192   2.7560  163.396   5.2715  186.019   5.7754  127.762   2.0630  136.316   2.1184 -8.553940 2.956963 
1 1 1   11   16   20 f   42.696   1.4068   18.402   0.8395   20.757   1.6312   15.904   1.7295   45.539   1.7910   39.852   2.1699 5.686909 2.813595 
1 1 1   11   16   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   16   22 o   39.602   1.4002   15.893   0.7606   21.519   1.6036   10.816   1.4469   46.354   1.7297   32.849   2.2024 13.50562 2.800415 
1 1 1   11   16   23 o   13.404   3.0272   1.7592   0.6584   1.3302   1.4223   2.1289   1.2257   12.471   4.4739   14.336   4.0793 -1.865001 6.054479 
1 1 1   11   16   24 o   23.026   2.2961   5.6118   0.6820   6.6294   1.2227   4.3284   1.5421   25.694   2.3792   20.358   3.9277 5.336430 4.592154 
1 1 1   11   16   25 o   98.986   1.4889   98.153   2.0801   91.893   3.9659  105.059   4.3745   95.680   2.0725  102.292   2.1382 -6.612770 2.977821 
1 1 1   11   16   26 o  137.293   1.6210  189.525   3.1472  189.438   6.3068  189.613   6.2822  137.260   2.2974  137.326   2.2873 -0.6669617E-01 3.241912 
1 1 1   11   16   27 o   14.701   3.2613   1.4399   0.9729   4.0550   1.7940  -1.6589   2.1258   19.514   4.6553   9.8885   4.5687 9.625619 6.522600 
1 1 1   11   16   28 o   13.080   2.9000   1.6945   0.6228   2.2825   1.1397   0.9861   1.3732   14.688   3.8376   11.473   4.3488 3.215548 5.799988 
1 1 1   11   16   29 o   30.789   2.0736   9.5951   0.9014   8.9579   1.7265   10.291   1.8862   29.726   2.9040   31.853   2.9608 -2.126841 4.147256 
1 1 1   11   16   30 o   75.037   1.4244   56.173   1.4950   49.733   2.6849   64.263   3.3731   70.265   1.9106   79.808   2.1132 -9.543266 2.848859 
1 1 1   11   16   31 o   75.042   1.5082   56.166   1.5643   50.872   2.7156   63.357   3.6895   71.010   1.9122   79.075   2.3329 -8.065483 3.016419 
1 1 1   11   16   32 o   31.781   2.3612   10.477   1.0458   8.1869   2.0306   12.909   2.1565   28.097   3.6136   35.466   3.0403 -7.369465 4.722434 
1 1 1   11   16   33 o   49.778   1.7652   25.145   1.2329   20.721   2.2886   30.311   2.6726   45.041   2.5406   54.516   2.4513 -9.474976 3.530359 
1 1 1   11   16   34 o   35.320   1.9377   12.747   0.9613   11.290   1.7633   14.494   2.1135   33.146   2.6599   37.494   2.8185 -4.348469 3.875436 
1 1 1   11   16   35 f   44.595   1.7583   20.351   1.1022   18.834   2.0367   22.140   2.4023   42.846   2.3768   46.344   2.5918 -3.497196 3.516640 
1 1 1   11   16   36 o   47.348   1.9646   23.881   1.2618   29.645   2.4207   17.606   2.6358   53.776   2.2507   40.921   3.2206 12.85564 3.929139 
1 1 1   11   16   37 o   27.719   2.5505   8.3326   0.9851   10.061   2.0029   6.6601   1.9384   30.752   3.2566   24.687   3.9260 6.065100 5.100907 
1 1 1   11   16   38 o   20.124   3.2649   4.9914   0.9379   3.1457   2.2180   6.3437   1.6251   16.023   5.6027   24.226   3.3540 -8.203005 6.529866 
1 1 1   11   16   39 o   9.6626   3.1474  -0.8033   0.9925  -0.7834   1.8524  -0.8264   2.1381   9.3367   4.2945   9.9885   4.6023 -0.6518774 6.294737 
1 1 1   11   16   40 o   38.838   2.1237   16.269   1.1651   15.679   2.2487   16.902   2.4177   38.162   2.9462   39.513   3.0594 -1.350101 4.247339 
1 1 1   11   17    0 f  424.513   3.5138  1797.25   20.994  1675.03   39.103  1938.93   45.333  409.014   4.7802  440.012   5.1514 -30.99741 7.027603 
1 1 1   11   17    1 o   56.116   0.8559   31.681   0.6711   29.159   1.4285   33.915   1.2657   53.997   1.3227   58.235   1.0867 -4.237740 1.711887 
1 1 1   11   17    2 o  112.432   1.2275  126.543   1.9478  129.773   3.7939  123.135   4.0028  113.909   1.6653  110.956   1.8038 2.953293 2.454988 
1 1 1   11   17    3 o  143.997   1.5257  207.459   3.1058  200.267   6.1993  214.680   6.2239  141.495   2.1906  146.500   2.1242 -5.004730 3.051404 
1 1 1   11   17    4 o  179.157   1.7747  317.012   4.4394  275.150   7.9073  370.600   10.122  165.846   2.3839  192.467   2.6296 -26.62097 3.549351 
1 1 1   11   17    5 o  128.193   1.3740  164.202   2.4827  168.051   5.2470  160.745   4.7124  129.616   2.0240  126.770   1.8587 2.845764 2.747970 
1 1 1   11   17    6 o  131.013   1.3715  171.763   2.5395  167.458   5.1302  175.982   5.0289  129.386   1.9825  132.640   1.8957 -3.254150 2.742992 
1 1 1   11   17    7 o   88.380   1.0712   77.962   1.3363   83.429   2.8078   72.997   2.5498   91.330   1.5372   85.430   1.4923 5.900368 2.142402 
1 1 1   11   17    8 o  158.632   1.6373  251.732   3.6726  246.804   7.2438  256.801   7.4496  157.058   2.3061  160.206   2.3250 -3.148376 3.274697 
1 1 1   11   17    9 o  313.630   2.8356  985.077   12.573  1023.79   25.602  947.724   24.705  319.683   4.0043  307.577   4.0161 12.10629 5.671254 
1 1 1   11   17   10 o   53.443   1.0417   28.153   0.7757   33.190   1.7879   24.293   1.3701   57.602   1.5519   49.283   1.3901 8.319790 2.083445 
1 1 1   11   17   11 o  132.978   1.4901  175.365   2.7772  199.170   6.1931  156.011   5.0350  141.084   2.1948  124.872   2.0161 16.21203 2.980245 
1 1 1   11   17   12 o  286.997   2.5643  825.324   10.405  838.791   20.678  811.683   20.945  289.362   3.5730  284.633   3.6793 4.729279 5.128667 
1 1 1   11   17   13 o  103.651   1.3462  107.446   1.9720  113.633   4.0335  101.526   3.8584  106.570   1.8924  100.733   1.9152 5.837631 2.692436 
1 1 1   11   17   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   17   15 f  272.939   4.9484   0.0000   0.0000  ?   ?   747.617   27.012  ?   ?   272.939   4.9484      ?      ? 
1 1 1   11   17   16 f  116.716   1.4559  136.157   2.3975  140.602   5.0381  132.120   4.5742  118.529   2.1253  114.904   1.9904 3.625130 2.911800 
1 1 1   11   17   17 o  108.632   1.3612  116.439   2.0641  139.247   4.7155   98.682   3.6710  117.958   1.9988   99.306   1.8483 18.65186 2.722427 
1 1 1   11   17   18 o  135.290   1.5554  182.324   2.9423  173.224   5.3361  193.508   6.5587  131.557   2.0280  139.024   2.3588 -7.467758 3.110805 
1 1 1   11   17   19 o   41.856   1.5543   17.536   0.9196   17.842   1.8801   17.243   1.8002   42.213   2.2269   41.499   2.1689 0.7132988 3.108598 
1 1 1   11   17   20 o   64.080   1.5759   40.843   1.4186   45.936   3.1150   36.584   2.6051   67.719   2.2999   60.441   2.1551 7.278446 3.151830 
1 1 1   11   17   21 o   90.373   1.2873   81.738   1.6439   86.916   3.3761   76.825   3.2041   93.161   1.8120   87.585   1.8291 5.576332 2.574686 
1 1 1   11   17   22 o  107.399   1.3461  115.569   2.0444  113.910   4.0796  117.237   4.0980  106.625   1.9131  108.173   1.8942 -1.547951 2.692178 
1 1 1   11   17   23 o   66.879   1.2409   44.305   1.1615   37.506   2.0920   52.792   2.6112   61.181   1.7097   72.578   1.7989 -11.39695 2.481759 
1 1 1   11   17   24 o  105.472   1.4828  111.570   2.2100  109.160   4.2977  114.122   4.5496  104.307   2.0601  106.638   2.1332 -2.331261 2.965597 
1 1 1   11   17   25 o   97.080   1.3631   94.536   1.8479   94.206   3.3823   94.934   4.0735   96.923   1.7448   97.237   2.0946 -0.3134918 2.726137 
1 1 1   11   17   26 o   52.632   1.4209   28.181   1.0377   32.247   1.9845   23.725   2.1750   56.690   1.7503   48.573   2.2389 8.116520 2.841848 
1 1 1   11   17   27 o   37.839   1.5949   14.503   0.8431   15.722   1.6005   13.145   1.7818   39.554   2.0232   36.124   2.4661 3.430042 3.189842 
1 1 1   11   17   28 o   28.525   2.2347   8.1464   0.8874   6.2208   1.5913   10.574   2.0060   24.757   3.2138   32.293   3.1060 -7.535622 4.469384 
1 1 1   11   17   29 o  128.874   1.6604  167.725   3.0240  177.076   6.1194  158.589   5.9781  132.446   2.3102  125.303   2.3855 7.143265 3.320734 
1 1 1   11   17   30 o   22.463   2.4992   5.2687   0.7709   4.8968   1.5974   5.6156   1.4899   21.483   3.8582   23.443   3.1778 -1.960125 4.998370 
1 1 1   11   17   31 o   28.223   2.2071   7.8829   0.8530   10.899   2.1105   5.8368   1.4316   32.567   3.2402   23.878   2.9976 8.688419 4.414128 
1 1 1   11   17   32 o   49.547   1.6611   24.938   1.1618   24.625   2.2364   25.276   2.4177   49.250   2.2705   49.844   2.4252 -0.5943489 3.322145 
1 1 1   11   17   33 f   37.724   1.7592   14.530   0.9226   14.570   2.0644   14.497   1.6681   37.689   2.7387   37.760   2.2088 -0.7062149E-01 3.518454 
1 1 1   11   17   34 o   35.371   2.0611   13.115   1.0083   11.105   2.1350   14.915   1.9108   32.613   3.2733   38.130   2.5056 -5.516796 4.122246 
1 1 1   11   17   35 o   27.947   2.1887   8.1622   0.8525   8.2483   1.8924   8.0916   1.5514   27.961   3.3839   27.933   2.7769 0.2791977E-01 4.377472 
1 1 1   11   17   36 o   39.846   1.9976   16.498   1.0943   16.973   2.5498   16.140   1.9169   40.132   3.1767   39.560   2.4228 0.5714912 3.995200 
1 1 1   11   17   37 o   11.150   3.3086   0.3965   0.9252  -0.7219   1.9814   1.3763   1.7357   9.9009   4.5109   12.399   4.8415 -2.497674 6.617233 
1 1 1   11   17   38 o   41.481   1.8030   18.050   1.0462   19.056   1.9753   16.917   2.2241   42.877   2.3034   40.084   2.7744 2.793812 3.605941 
1 1 1   11   17   39 f   18.561   3.3102   4.1839   0.8704   3.9352   1.7848   4.4206   1.6988   17.888   4.8623   19.234   4.4930 -1.346027 6.620353 
1 1 1   11   18    0 f  221.760   2.0022  491.543   6.2731  462.108   12.168  522.866   12.948  214.914   2.8309  228.606   2.8320 -13.69223 4.004335 
1 1 1   11   18    1 f   61.834   0.9207   36.996   0.7763   24.736   1.3148   54.669   1.8954   49.732   1.3219   73.935   1.2818 -24.20256 1.841320 
1 1 1   11   18    2 o  517.173   5.4250  2663.75   37.312  2581.76   61.517  2790.14   94.826  507.507   6.0607  526.839   8.9996 -19.33185 10.85006 
1 1 1   11   18    3 o  218.236   1.9746  476.302   6.0912  498.668   12.451  454.880   11.925  223.250   2.7885  213.223   2.7965 10.02734 3.949215 
1 1 1   11   18    4 o  134.329   1.3956  180.495   2.6511  180.111   5.3023  180.879   5.3023  134.186   1.9757  134.472   1.9715 -0.2858582 2.791107 
1 1 1   11   18    5 o  135.679   1.4228  183.901   2.7244  177.632   5.2070  190.780   5.7139  133.258   1.9537  138.100   2.0688 -4.841232 2.845503 
1 1 1   11   18    6 o  244.669   2.1769  598.935   7.5299  621.189   15.345  577.493   14.786  249.129   3.0796  240.208   3.0777 8.921860 4.353873 
1 1 1   11   18    7 o  186.685   1.8392  348.620   4.8508  343.686   9.4157  353.863   10.005  185.326   2.5403  188.044   2.6604 -2.717972 3.678434 
1 1 1   11   18    8 o   91.853   1.1394   84.184   1.4767   90.937   3.1150   78.096   2.8078   95.347   1.6335   88.360   1.5888 6.987175 2.278771 
1 1 1   11   18    9 o   59.633   1.0547   35.611   0.8878   38.292   1.7818   32.947   1.7695   61.873   1.4398   57.392   1.5416 4.481743 2.109408 
1 1 1   11   18   10 o  189.751   1.9694  360.574   5.2803  368.551   10.405  352.355   10.721  191.887   2.7112  187.614   2.8573 4.273163 3.938843 
1 1 1   11   18   11 o  137.649   1.5613  188.852   3.0252  203.498   6.5249  176.191   5.6402  142.602   2.2878  132.696   2.1252 9.905701 3.122608 
1 1 1   11   18   12 o  119.564   1.3907  142.440   2.3427  157.833   5.0196  128.969   4.3930  125.595   1.9984  113.533   1.9347 12.06165 2.781423 
1 1 1   11   18   13 f  153.417   1.7062  235.424   3.6807  237.942   7.8735  233.214   6.9120  154.178   2.5534  152.655   2.2639 1.523529 3.412496 
1 1 1   11   18   14 o   90.459   1.7476   81.750   2.2317   86.689   4.6787   77.245   4.2670   93.065   2.5136   87.853   2.4285 5.212486 3.495134 
1 1 1   11   18   15 o  169.174   1.9354  287.286   4.6125  305.667   9.0194  268.047   9.4402  174.738   2.5808  163.610   2.8850 11.12801 3.870893 
1 1 1   11   18   16 o  114.267   1.3741  130.476   2.2162  143.428   4.6111  118.490   4.2670  119.720   1.9258  108.814   1.9607 10.90613 2.748245 
1 1 1   11   18   17 o   27.861   1.7983   7.8349   0.6771   7.4066   1.6067   8.1469   1.1704   27.191   2.9544   28.531   2.0512 -1.339527 3.596596 
1 1 1   11   18   18 o   98.810   1.3462   97.080   1.8482  103.563   4.2271   92.043   3.2840  101.714   2.0779   95.906   1.7121 5.808098 2.692391 
1 1 1   11   18   19 o  126.368   1.5312  158.970   2.7217  142.679   5.0381  178.111   5.9197  119.372   2.1102  133.365   2.2194 -13.99220 3.062474 
1 1 1   11   18   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   18   21 o   29.233   1.6905   8.6768   0.6711   7.8889   1.5514   9.2774   1.1827   28.035   2.7668   30.431   1.9433 -2.395901 3.381069 
1 1 1   11   18   22 o   68.869   1.2520   47.223   1.2113   55.846   2.6296   39.859   2.2456   74.663   1.7610   63.076   1.7801 11.58674 2.503979 
1 1 1   11   18   23 o  110.706   1.3838  122.937   2.1612  123.961   4.1656  121.832   4.4913  111.198   1.8731  110.214   2.0375 0.9843597 2.767652 
1 1 1   11   18   24 o   61.600   1.2305   38.412   1.0417   40.971   1.8770   35.220   2.3409   63.950   1.4675   59.249   1.9755 4.701576 2.460910 
1 1 1   11   18   25 o   73.811   1.4397   54.682   1.5023   53.192   2.9430   56.236   3.0689   72.786   2.0217   74.836   2.0504 -2.049614 2.879489 
1 1 1   11   18   26 o   14.450   3.3451   2.0624   0.7820   2.0859   1.4193   2.0337   1.7418   14.312   4.4724   14.588   4.9756 -0.2763195 6.690229 
1 1 1   11   18   27 o   56.909   1.5145   32.902   1.1984   36.348   2.2610   29.015   2.5498   60.151   1.8794   53.668   2.3755 6.482422 3.029064 
1 1 1   11   18   28 o   28.274   2.0673   7.9297   0.8005   6.9796   1.3548   9.3020   1.9569   26.287   2.5768   30.260   3.2334 -3.973455 4.134591 
1 1 1   11   18   29 o   29.045   2.0406   8.6729   0.8180   9.5785   1.5145   7.6093   1.7787   30.775   2.4606   27.315   3.2559 3.460056 4.081103 
1 1 1   11   18   30 o   28.109   2.4184   7.7415   0.9106   4.6817   1.4991   12.475   2.3194   21.338   3.5129   34.881   3.3246 -13.54374 4.836713 
1 1 1   11   18   31 f   93.395   1.4793   88.362   1.9506   90.833   3.8185   85.782   3.9875   94.771   2.0146   92.018   2.1667 2.753036 2.958546 
1 1 1   11   18   32 o   22.483   3.1124   5.7287   0.9299   7.2622   1.6681   3.7970   2.1012   26.543   3.1422   18.422   5.3735 8.121004 6.224798 
1 1 1   11   18   33 o   55.708   1.4834   30.728   1.1421   23.685   1.9661   40.489   2.7249   48.310   2.0348   63.106   2.1590 -14.79581 2.966763 
1 1 1   11   18   34 o   28.713   2.5153   8.6757   1.0141   8.4541   1.8862   8.9334   2.1934   28.413   3.3193   29.013   3.7800 -0.6006088 5.030525 
1 1 1   11   18   35 o   26.179   3.1300   8.3134   1.0288   11.965   1.8985   3.9936   2.2456   33.964   2.7949   18.394   5.6014 15.56980 6.259952 
1 1 1   11   18   36 o   26.783   2.9540   8.0575   1.0357   8.6845   1.8278   7.2376   2.3900   28.653   3.1896   24.912   4.9729 3.741009 5.907910 
1 1 1   11   18   37 o   27.860   2.6777   8.5643   1.0289   9.3696   1.9077   7.6216   2.2333   29.625   3.2197   26.094   4.2795 3.531466 5.355411 
1 1 1   11   18   38 o   16.634   3.8377   2.8404   1.3156   5.5757   2.2426  -1.0414   3.1826   21.264   5.2886   12.003   5.5625 9.261338 7.675334 
1 1 1   11   18   39 o   15.173   4.0581   2.3083   1.3409   3.8615   2.1074  -0.4086   3.6864   17.348   5.4556   12.997   6.0092 4.351263 8.116263 
1 1 1   11   19    0 o  332.513   2.9111  1106.79   13.687  1141.46   27.731  1073.01   27.024  337.654   4.1064  327.371   4.1275 10.28262 5.822260 
1 1 1   11   19    1 f  198.557   1.8496  394.441   5.1930  384.857   10.322  404.146   10.451  196.129   2.6314  200.985   2.5999 -4.856079 3.699188 
1 1 1   11   19    2 o   33.634   0.8563   10.897   0.3933   14.666   0.9861   8.3958   0.6543   38.293   1.2876   28.974   1.1292 9.319391 1.712564 
1 1 1   11   19    3 o  129.677   1.3766  167.440   2.4982  177.362   5.5450  159.305   4.5466  133.154   2.0822  126.200   1.8013 6.954582 2.753217 
1 1 1   11   19    4 o   94.013   1.5325   88.403   2.8815   88.403   2.8815  ?   ?    94.013   1.5325  ?   ?       ?      ? 
1 1 1   11   19    5 o   90.319   1.1208   81.390   1.4283   87.570   3.0167   75.832   2.7126   93.567   1.6121   87.071   1.5577 6.495773 2.241661 
1 1 1   11   19    6 o   36.823   1.0416   13.603   0.5348   10.454   1.0199   17.074   1.1244   32.328   1.5774   41.317   1.3606 -8.988441 2.083166 
1 1 1   11   19    7 o   57.987   0.9433   33.538   0.7712   37.506   1.6282   29.967   1.4653   61.236   1.3294   54.737   1.3385 6.499161 1.886532 
1 1 1   11   19    8 o  226.473   2.9815  513.435   13.505  513.435   13.505  ?   ?   226.473   2.9815  ?   ?       ?      ? 
1 1 1   11   19    9 o  146.385   1.6023  214.345   3.3147  218.179   6.8075  210.705   6.4604  147.659   2.3052  145.111   2.2260 2.547943 3.204508 
1 1 1   11   19   10 o   95.594   1.2426   91.381   1.6768  100.147   3.4499   83.091   3.2625  100.053   1.7240   91.135   1.7899 8.918686 2.485154 
1 1 1   11   19   11 f  177.868   1.8422  316.650   4.6335  320.836   9.3727  312.557   9.1638  179.030   2.6176  176.706   2.5929 2.323318 3.684465 
1 1 1   11   19   12 o  331.370   2.9823  1101.06   13.973  1105.88   27.700  1096.16   28.198  332.111   4.1703  330.629   4.2643 1.482452 5.964530 
1 1 1   11   19   13 o   52.579   2.6497   0.0000   0.0000  ?   ?    27.673   2.7863  ?   ?    52.579   2.6497      ?      ? 
1 1 1   11   19   14 o  148.202   2.3193  220.138   4.8558  213.679   9.8550  226.412   9.5723  146.050   3.3738  150.353   3.1833 -4.303085 4.638538 
1 1 1   11   19   15 o  157.598   2.5331  248.657   7.9841  248.657   7.9841  ?   ?   157.598   2.5331  ?   ?       ?      ? 
1 1 1   11   19   16 o  111.844   1.9309   0.0000   0.0000  ?   ?   125.181   4.3192  ?   ?   111.844   1.9309      ?      ? 
1 1 1   11   19   17 o   59.338   1.2358   35.346   1.0299   37.110   1.9661   33.405   2.1627   60.900   1.6142   57.775   1.8716 3.125546 2.471564 
1 1 1   11   19   18 o   88.511   1.2760   78.326   1.5923   76.622   3.0259   80.219   3.3608   87.499   1.7291   89.524   1.8770 -2.024155 2.552068 
1 1 1   11   19   19 o   86.977   1.3525   75.032   1.6438   67.977   2.9491   83.918   3.7140   82.407   1.7894   91.547   2.0285 -9.140541 2.704924 
1 1 1   11   19   20 o   62.508   1.2204   39.138   1.0782   40.133   2.1381   38.127   2.1750   63.311   1.6886   61.705   1.7624 1.605991 2.440763 
1 1 1   11   19   21 o  147.186   1.7536  216.383   3.6359  241.109   7.7998  194.792   6.8106  155.021   2.5157  139.351   2.4437 15.66998 3.507199 
1 1 1   11   19   22 o   52.165   1.3813   26.888   1.0019   23.621   1.7603   31.205   2.3255   48.548   1.8129   55.781   2.0845 -7.233234 2.762550 
1 1 1   11   19   23 o   64.272   1.3180   41.473   1.1926   40.338   2.4975   42.510   2.2825   63.420   1.9691   65.124   1.7524 -1.704731 2.635929 
1 1 1   11   19   24 o   90.086   1.3870   81.404   1.7661   83.085   3.6219   79.804   3.4468   90.989   1.9903   89.183   1.9324 1.805504 2.774071 
1 1 1   11   19   25 o   72.908   1.2261   53.284   1.2611   59.194   2.6112   47.763   2.4392   76.820   1.6996   68.996   1.7676 7.823395 2.452131 
1 1 1   11   19   26 o   33.792   1.5677   11.613   0.7366   9.9133   1.5421   13.167   1.4100   31.376   2.4575   36.207   1.9472 -4.830334 3.135429 
1 1 1   11   19   27 o   49.041   1.4042   24.209   0.9723   22.779   1.9538   25.627   1.9354   47.588   2.0528   50.494   1.9164 -2.905998 2.808356 
1 1 1   11   19   28 o   24.021   2.3301   5.9714   0.7466   3.9598   1.3855   8.3220   1.6189   19.380   3.7069   28.662   2.8242 -9.282085 4.660171 
1 1 1   11   19   29 o   41.270   1.7736   17.122   1.0123   23.258   2.2548   12.122   1.8371   47.964   2.3506   34.575   2.6566 13.38884 3.547220 
1 1 1   11   19   30 o   57.299   1.4737   33.193   1.1912   32.708   2.4699   33.645   2.3009   56.869   2.1715   57.729   1.9929 -0.8598404 2.947391 
1 1 1   11   19   31 o   11.644   3.5660  -0.2808   1.1016   0.8694   1.7940  -2.1105   2.8539   12.067   4.8530   11.222   5.2262 0.8451672 7.131960 
1 1 1   11   19   32 f   10.060   3.2134  -0.7789   0.9551  -1.1766   1.7203  -0.2826   2.1473   8.9269   4.1189   11.192   4.9334 -2.265430 6.426757 
1 1 1   11   19   33 o   20.295   3.4210   4.7054   0.9931   3.1826   2.0398   6.1501   1.9354   16.879   5.3748   23.711   4.2336 -6.831799 6.841941 
1 1 1   11   19   34 o   21.395   3.3194   5.2748   1.0311   2.7986   2.0982   7.6677   2.0275   15.937   5.4609   26.853   3.7752 -10.91661 6.638761 
1 1 1   11   19   35 o   48.611   2.0118   24.504   1.3669   24.975   3.0106   24.112   2.5037   48.884   3.0793   48.338   2.5898 0.5455742 4.023553 
1 1 1   11   19   36 o   60.901   1.5724   37.998   1.3424   40.532   2.9583   35.893   2.4576   62.641   2.3613   59.162   2.0770 3.479431 3.144831 
1 1 1   11   19   37 o   22.401   3.6507   6.1741   1.1407   5.1087   2.3316   7.1946   2.2333   20.083   5.5982   24.720   4.6872 -4.637505 7.301316 
1 1 1   11   19   38 o   33.639   2.5570   12.529   1.1593   13.170   2.0244   11.671   2.7126   35.210   2.8748   32.068   4.2294 3.141350 5.113914 
1 1 1   11   19   39 o   37.902   2.3141   15.449   1.1943   14.368   2.0306   16.994   2.9000   36.757   2.7622   39.047   3.7135 -2.289616 4.628129 
1 1 1   11   20    0 o  241.876   2.2464  585.497   7.6821  606.858   15.538  564.609   15.194  246.240   3.1551  237.512   3.1986 8.729004 4.492836 
1 1 1   11   20    1 o   20.836   1.3650   4.8639   0.3412   2.2702   0.7404   7.0810   0.6328   15.063   2.4575   26.608   1.1892 -11.54520 2.730076 
1 1 1   11   20    2 o   9.7467   2.6273   0.4617   0.5028   1.0383   0.7311  -0.8079   1.6097   10.243   3.2119   9.2505   4.1587 0.9924669 5.254578 
1 1 1   11   20    3 o   66.380   1.3236   44.071   1.7572   44.071   1.7572  ?   ?    66.380   1.3236  ?   ?       ?      ? 
1 1 1   11   20    4 o  206.845   1.9800  427.968   5.7891  446.601   11.855  410.185   11.314  211.242   2.8060  202.448   2.7943 8.794678 3.960033 
1 1 1   11   20    5 o   87.201   1.0422   75.957   1.2809   78.145   2.7126   73.998   2.4269   88.388   1.5345   86.013   1.4108 2.375648 2.084425 
1 1 1   11   20    6 o  121.756   1.3097  148.268   2.2533  149.855   4.6264  146.762   4.3930  122.390   1.8900  121.122   1.8134 1.267906 2.619305 
1 1 1   11   20    7 o  165.400   1.7202  272.942   4.0127  248.509   7.6032  300.248   8.4971  157.587   2.4124  173.214   2.4528 -15.62735 3.440312 
1 1 1   11   20    8 o   37.040   1.1033   13.685   0.5713   14.162   1.2657   13.293   1.0414   37.626   1.6819   36.454   1.4284 1.171337 2.206609 
1 1 1   11   20    9 o  157.104   1.6748  246.354   3.7111  273.417   7.8244  221.936   7.0595  165.290   2.3669  148.918   2.3702 16.37186 3.349638 
1 1 1   11   20   10 o   73.161   1.0712   53.530   1.1074   54.104   2.2764   52.986   2.1565   73.543   1.5476   72.780   1.4816 0.7628937 2.142473 
1 1 1   11   20   11 o  153.476   1.6603  235.671   3.6023  245.477   7.3359  226.210   7.0779  156.612   2.3421  150.340   2.3540 6.272476 3.320607 
1 1 1   11   20   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   20   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   20   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   20   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   20   16 o  189.631   2.8382   0.0000   0.0000  ?   ?   360.195   10.764  ?   ?   189.631   2.8382      ?      ? 
1 1 1   11   20   17 o  183.501   1.9766  337.282   5.1272  353.049   10.432  322.044   10.082  187.719   2.7788  179.283   2.8118 8.436417 3.953221 
1 1 1   11   20   18 o  123.734   2.2407   0.0000   0.0000  ?   ?   153.323   5.5450  ?   ?   123.734   2.2407      ?      ? 
1 1 1   11   20   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   20   20 f  155.951   1.7839  244.055   3.9321  235.757   7.8889  252.300   7.8397  153.298   2.5731  158.605   2.4715 -5.306824 3.567746 
1 1 1   11   20   21 o   55.674   1.3717   31.001   1.0715   37.365   2.2764   25.341   2.0244   61.066   1.8639   50.281   2.0131 10.78452 2.743466 
1 1 1   11   20   22 o   90.605   1.3762   82.085   1.7571   87.082   3.7509   77.682   3.3055   93.183   2.0127   88.027   1.8775 5.156609 2.752439 
1 1 1   11   20   23 o   99.408   1.4266   99.200   1.9995  100.202   3.8400   98.110   4.1718   99.948   1.9210   98.868   2.1098 1.079964 2.853297 
1 1 1   11   20   24 o   92.028   1.3793   85.135   1.7901   93.152   3.6035   77.221   3.5574   96.354   1.8699   87.702   2.0281 8.651413 2.758571 
1 1 1   11   20   25 o   18.289   2.6463   3.5177   0.6612   3.6372   1.3363   3.4007   1.3087   18.610   3.7218   17.968   3.7628 0.6418362 5.292520 
1 1 1   11   20   26 o   58.475   1.3011   34.512   1.0628   36.520   1.9937   32.219   2.2764   60.330   1.6524   56.620   2.0102 3.709435 2.602142 
1 1 1   11   20   27 o   18.191   3.1121   3.5544   0.7987   4.2148   1.5483   2.8508   1.6497   19.958   4.0199   16.423   4.7518 3.535086 6.224111 
1 1 1   11   20   28 o   55.764   1.4326   31.273   1.1229   36.873   2.3685   26.226   2.1350   60.516   1.9569   51.011   2.0927 9.504807 2.865143 
1 1 1   11   20   29 o   30.250   2.0799   9.3398   0.8763   9.4986   1.6036   9.1484   1.9323   30.592   2.6209   29.909   3.2303 0.6833057 4.159801 
1 1 1   11   20   30 o   36.401   1.9435   13.324   0.9876   11.213   1.7572   16.033   2.2548   33.181   2.6479   39.621   2.8455 -6.440292 3.886920 
1 1 1   11   20   31 o   69.422   1.4249   48.584   1.3881   46.255   2.5559   51.352   3.0382   67.658   1.8888   71.186   2.1340 -3.528053 2.849856 
1 1 1   11   20   32 o   13.195   3.5809   1.0786   1.0001   2.2364   1.5790  -0.9216   2.7279   14.519   4.7373   11.872   5.3711 2.646688 7.161809 
1 1 1   11   20   33 f   23.058   3.0827   5.8251   0.9812   4.8937   1.9261   6.7922   1.9999   20.841   4.7285   25.274   3.9564 -4.432753 6.165353 
1 1 1   11   20   34 o   16.522   4.0466   3.0623   1.1538   2.7341   2.2149   3.4191   2.4084   15.810   5.5918   17.234   5.8507 -1.423798 8.093150 
1 1 1   11   20   35 o   22.531   3.3157   5.8518   1.0044   6.5188   1.7541   4.9582   2.3501   24.749   3.5438   20.312   5.6052 4.436588 6.631487 
1 1 1   11   20   36 o   12.894   3.5097   1.5660   0.9035   1.7326   1.7664   1.3916   1.8493   13.164   4.9475   12.624   4.9794 0.5405817 7.019476 
1 1 1   11   20   37 o   26.096   2.2944   7.3525   0.8387   7.9042   1.6097   6.7523   1.7510   27.280   2.9503   24.911   3.5146 2.369501 4.588770 
1 1 1   11   20   38 o   19.317   3.4033   4.5843   0.9446   3.4376   1.8831   5.7385   1.8954   16.599   5.1447   22.035   4.4568 -5.435791 6.806671 
1 1 1   11   20   39 o   15.550   3.6142   3.0387   0.9474   2.3286   2.0951   3.6250   1.7295   14.087   5.3623   17.013   4.8472 -2.926400 7.228416 
1 1 1   11   21    0 o  243.973   2.1939  595.969   7.5589  590.804   15.554  600.852   14.706  242.936   3.2012  245.009   3.0010 -2.072922 4.387900 
1 1 1   11   21    1 o  287.547   2.6129  828.271   10.604  820.979   21.946  835.089   20.518  286.306   3.8327  288.787   3.5524 -2.481232 5.225805 
1 1 1   11   21    2 o  125.801   1.3675  158.427   2.4157  156.813   5.1702  159.842   4.5343  125.196   2.0648  126.407   1.7935 -1.210503 2.735001 
1 1 1   11   21    3 o  129.704   1.5270  168.458   2.7976  161.096   5.6433  175.697   5.5480  126.889   2.2237  132.518   2.0933 -5.629814 3.053978 
1 1 1   11   21    4 o   87.751   1.2492   76.863   1.5472   71.006   2.9553   83.297   3.2471   84.250   1.7539   91.251   1.7792 -7.000465 2.498324 
1 1 1   11   21    5 o   35.893   1.0490   12.278   0.5097   17.584   1.3148   8.9180   0.8325   41.927   1.5680   29.860   1.3940 12.06774 2.098065 
1 1 1   11   21    6 o   41.273   1.6189   17.040   1.3363   17.040   1.3363  ?   ?    41.273   1.6189  ?   ?       ?      ? 
1 1 1   11   21    7 o   85.424   1.2612   72.955   1.5221   74.825   3.1457   71.203   2.9491   86.483   1.8187   84.365   1.7478 2.117661 2.522421 
1 1 1   11   21    8 o  135.074   1.6125  182.631   3.0781  180.096   6.2577  185.085   6.0580  134.150   2.3323  135.999   2.2272 -1.849869 3.224948 
1 1 1   11   21    9 o  104.207   1.8351   0.0000   0.0000  ?   ?   108.644   3.8246  ?   ?   104.207   1.8351      ?      ? 
1 1 1   11   21   10 o   89.975   1.2875   80.610   1.6310   91.392   3.5051   71.227   3.0505   95.575   1.8337   84.375   1.8077 11.19938 2.574932 
1 1 1   11   21   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   21   12 o  124.850   2.8395   0.0000   0.0000  ?   ?   156.057   7.0902  ?   ?   124.850   2.8395      ?      ? 
1 1 1   11   21   13 o  102.352   1.4674  104.528   2.1180  115.903   4.4790   94.323   4.0182  107.619   2.0809   97.085   2.0694 10.53436 2.934754 
1 1 1   11   21   14 o   68.802   1.2689   46.964   1.2245   56.211   2.6972   39.275   2.2426   74.952   1.7993   62.651   1.7897 12.30020 2.537824 
1 1 1   11   21   15 o  158.124   2.9142  250.454   9.2160  250.454   9.2160  ?   ?   158.124   2.9142  ?   ?       ?      ? 
1 1 1   11   21   16 o  136.513   1.6666  185.062   3.1918  210.195   7.0748  164.404   5.8153  144.882   2.4416  128.144   2.2690 16.73758 3.333141 
1 1 1   11   21   17 o   46.857   1.3518   21.894   0.8913   23.449   1.9261   20.555   1.6589   48.398   1.9899   45.317   1.8303 3.080940 2.703674 
1 1 1   11   21   18 o   95.807   1.6198   91.970   2.1933   96.746   4.4237   87.272   4.3499   98.278   2.2506   93.336   2.3303 4.941559 3.239638 
1 1 1   11   21   19 o   9.7915   2.9682  -0.3632   0.7510   0.6267   1.1735  -2.1228   2.0859   10.185   3.9802   9.3975   4.4043 0.7879295 5.936346 
1 1 1   11   21   20 o   93.895   1.4079   88.262   1.8666   96.074   3.8584   80.941   3.6157   97.918   1.9702   89.872   2.0116 8.045647 2.815748 
1 1 1   11   21   21 o  121.664   1.5591  148.459   2.6815  146.031   5.2531  150.992   5.4774  120.653   2.1769  122.676   2.2325 -2.022491 3.118170 
1 1 1   11   21   22 o   79.508   1.3414   63.004   1.4898   59.314   2.6880   67.593   3.3423   76.928   1.7471   82.088   2.0358 -5.159889 2.682717 
1 1 1   11   21   23 o  110.573   1.5355  122.634   2.3986  129.893   4.9705  115.864   4.6356  113.729   2.1852  107.417   2.1578 6.311707 3.071036 
1 1 1   11   21   24 o   15.690   2.9516   2.3965   0.7825   4.5035   1.5514   0.2519   1.5790   20.735   3.8845   10.644   4.4450 10.09139 5.903153 
1 1 1   11   21   25 o   58.357   1.2682   33.968   1.0356   36.723   2.3101   31.731   1.8770   60.473   1.9101   56.240   1.6687 4.232674 2.536325 
1 1 1   11   21   26 o   15.123   3.1672   2.3668   0.7491   1.5974   1.6620   2.9983   1.3640   13.450   4.8350   16.796   4.0923 -3.345388 6.334373 
1 1 1   11   21   27 o   42.890   1.4272   18.593   0.8577   17.357   1.8125   19.704   1.6282   41.508   2.1833   44.272   1.8388 -2.764885 2.854471 
1 1 1   11   21   28 o   66.964   1.4447   45.253   1.3655   48.725   2.7402   41.804   2.7218   69.546   1.9701   64.382   2.1138 5.164253 2.889500 
1 1 1   11   21   29 o   21.842   3.1617   5.2597   0.9684   7.7230   1.9354   2.7924   1.9384   27.397   3.5320   16.287   5.2449 11.11067 6.323330 
1 1 1   11   21   30 o   34.754   1.8928   12.326   0.9173   12.380   1.6773   12.260   2.0244   34.905   2.4027   34.603   2.9253 0.3017006 3.785510 
1 1 1   11   21   31 o   45.062   1.7442   20.804   1.0953   19.418   2.3654   21.999   2.0398   43.568   2.7147   46.555   2.1907 -2.987488 3.488372 
1 1 1   11   21   32 o   11.300   3.3310   0.4287   0.8896   0.9830   1.5329  -0.3379   2.1197   11.590   4.5449   11.010   4.8709 0.5799351 6.661980 
1 1 1   11   21   33 o   39.511   1.7675   15.958   0.9830   14.736   1.8309   17.375   2.1228   37.919   2.4142   41.103   2.5822 -3.183620 3.535017 
1 1 1   11   21   34 o   30.439   2.1025   9.6380   0.9032   9.0470   1.7203   10.291   1.9016   29.482   2.9176   31.396   3.0283 -1.914303 4.205096 
1 1 1   11   21   35 o   15.316   3.8231   2.5913   1.0192   2.7341   1.7203   2.3839   2.5006   15.430   4.9383   15.203   5.8375 0.2274132 7.646124 
1 1 1   11   21   36 o   20.018   3.5645   4.8817   1.0138   5.5665   1.7848   3.9813   2.3470   22.134   4.1843   17.902   5.7719 4.231739 7.129046 
1 1 1   11   21   37 o   11.058   3.4740  -0.0794   1.0851  -0.6205   2.0367   0.5376   2.3224   10.079   4.5871   12.036   5.2185 -1.957088 6.947984 
1 1 1   11   21   38 o   16.383   3.8987   2.5926   1.4084   5.6924   2.3224  -2.1842   3.5789   21.100   5.4621   11.666   5.5646 9.434554 7.797393 
1 1 1   11   22    0 o  270.505   3.1083  729.976   10.953  747.798   28.769  719.019   17.685  273.029   5.2685  267.980   3.2998 5.049500 6.216585 
1 1 1   11   22    1 o  184.206   1.7219  339.627   4.4791  337.029   9.2252  342.079   8.7060  183.517   2.5134  184.895   2.3543 -1.378067 3.443868 
1 1 1   11   22    2 o  161.075   1.6039  259.659   3.6525  254.438   7.3421  264.828   7.2683  159.462   2.3021  162.688   2.2338 -3.226013 3.207776 
1 1 1   11   22    3 o  101.678   1.2575  103.399   1.8074   98.845   3.5574  108.104   3.6741   99.402   1.7894  103.954   1.7672 -4.551880 2.514932 
1 1 1   11   22    4 o  198.151   2.0355  393.024   5.6942  393.434   11.790  392.641   11.013  198.244   2.9737  198.057   2.7803 0.1862183 4.070973 
1 1 1   11   22    5 o  190.894   1.9874  364.275   5.3420  373.884   11.382  355.777   10.067  193.253   2.9448  188.534   2.6698 4.718811 3.974857 
1 1 1   11   22    6 o   82.972   1.1389   68.130   1.3157   76.268   3.0198   61.845   2.3316   87.314   1.7293   78.630   1.4827 8.684029 2.277854 
1 1 1   11   22    7 o   50.356   1.0311   24.421   0.7080   19.086   1.1735   32.536   1.7848   43.682   1.3432   57.030   1.5648 -13.34775 2.062255 
1 1 1   11   22    8 o  127.508   1.5557  162.981   2.7984  174.198   5.5542  151.591   5.6402  131.941   2.1048  123.075   2.2914 8.866295 3.111360 
1 1 1   11   22    9 o  104.204   1.4258  108.364   2.0961  117.559   4.4267  100.095   3.9813  108.391   2.0420  100.018   1.9903 8.373077 2.851531 
1 1 1   11   22   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   22   11 o  208.864   4.2984   0.0000   0.0000  ?   ?   437.403   17.956  ?   ?   208.864   4.2984      ?      ? 
1 1 1   11   22   12 o  130.683   1.6749  171.108   3.0897  176.572   6.0457  165.396   6.3191  132.823   2.2758  128.542   2.4580 4.281357 3.349800 
1 1 1   11   22   13 o  145.945   2.5417   0.0000   0.0000  ?   ?   213.252   7.4189  ?   ?   145.945   2.5417      ?      ? 
1 1 1   11   22   14 f   22.374   1.7890   4.8306   0.5472   3.7079   0.9124   6.5126   1.3670   19.245   2.3704   25.502   2.6803 -6.256628 3.578070 
1 1 1   11   22   15 o  140.805   2.4086   0.0000   0.0000  ?   ?   198.512   6.7830  ?   ?   140.805   2.4086      ?      ? 
1 1 1   11   22   16 o  124.157   2.5151   0.0000   0.0000  ?   ?   154.402   6.2454  ?   ?   124.157   2.5151      ?      ? 
1 1 1   11   22   17 o   93.151   2.0249   0.0000   0.0000  ?   ?    86.879   3.7724  ?   ?    93.151   2.0249      ?      ? 
1 1 1   11   22   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   22   19 o   88.240   1.4261   77.946   1.7759   79.955   3.7171   76.109   3.4007   89.322   2.0807   87.158   1.9509 2.163536 2.852273 
1 1 1   11   22   20 f   73.366   1.4127   53.943   1.4640   53.603   2.8416   54.304   3.0198   73.133   1.9428   73.600   2.0515 -0.4668427 2.825404 
1 1 1   11   22   21 o   11.087   2.6687  -0.4771   0.7295  -3.7233   1.4776   2.6880   1.4408   6.1480   3.0586   16.026   4.3740 -9.878284 5.337314 
1 1 1   11   22   22 o   65.983   1.2178   43.565   1.1345   40.486   2.1750   46.922   2.3716   63.551   1.7112   68.414   1.7333 -4.862858 2.435644 
1 1 1   11   22   23 o   62.745   1.2275   39.510   1.0882   40.971   2.1565   38.022   2.1965   63.922   1.6869   61.569   1.7838 2.353371 2.455053 
1 1 1   11   22   24 o   11.609   3.3571   0.5391   0.8297   0.8694   1.3056  -0.0369   2.2764   11.059   4.2263   12.160   5.2171 -1.100691 6.714157 
1 1 1   11   22   25 o   21.734   2.4469   4.8530   0.7223   3.5942   1.3425   6.3191   1.5636   18.478   3.7632   24.990   3.1285 -6.512682 4.893823 
1 1 1   11   22   26 o   92.254   1.4478   85.764   1.8811   88.673   3.6219   82.621   3.9137   93.916   1.9283   90.593   2.1601 3.322853 2.895531 
1 1 1   11   22   27 o   22.829   3.0031   5.5620   0.9330   3.3300   1.7756   8.0333   1.9661   17.611   4.8775   28.047   3.5049 -10.43649 6.006194 
1 1 1   11   22   28 o   31.337   2.2922   10.280   0.9771   12.254   1.8309   8.0210   2.0951   34.757   2.6339   27.917   3.7524 6.840025 4.584481 
1 1 1   11   22   29 o   20.169   3.0965   4.4719   0.8725   5.6617   1.6189   3.0812   1.8924   23.451   3.4518   16.888   5.1418 6.562822 6.192963 
1 1 1   11   22   30 o   41.436   1.5885   17.426   0.9300   18.079   1.8463   16.764   1.8739   42.233   2.1858   40.638   2.3056 1.595387 3.177041 
1 1 1   11   22   31 o   39.737   1.8227   16.007   1.0132   14.632   1.8278   17.716   2.2733   37.891   2.4120   41.583   2.7334 -3.691826 3.645466 
1 1 1   11   22   32 o   70.461   1.6036   50.580   1.5965   48.915   3.0935   52.356   3.2993   69.285   2.2325   71.637   2.3028 -2.352577 3.207291 
1 1 1   11   22   33 o   12.521   3.5086   0.9768   0.9748   1.9814   1.8094  -0.1966   2.1135   13.993   5.0435   11.048   4.8790 2.945148 7.017172 
1 1 1   11   22   34 o   22.908   3.6602   6.1124   1.1612   6.9335   2.3163   5.2869   2.3286   24.666   4.8687   21.150   5.4667 3.515795 7.320413 
1 1 1   11   22   35 o   27.340   2.3602   7.8792   0.9002   8.9518   2.0521   7.0410   1.6036   28.867   3.5544   25.813   3.1062 3.053770 4.720412 
1 1 1   11   22   36 o   16.058   3.5074   2.9999   0.9825   1.1796   2.1719   4.5035   1.7940   12.642   5.2420   19.475   4.6613 -6.832603 7.014714 
1 1 1   11   22   37 o   39.263   2.2310   16.580   1.2301   19.010   2.4945   14.217   2.4269   42.276   2.9502   36.250   3.3474 6.025429 4.461936 
1 1 1   11   22   38 o   14.770   3.4418   2.4237   0.8925   0.8694   1.6220   4.3254   1.9845   11.032   4.5488   18.508   5.1664 -7.476185 6.883567 
1 1 1   11   23    0 o  133.207   2.3418  176.322   4.3809  155.145   8.0302  201.744   9.6399  124.478   3.2256  141.936   3.3959 -17.45840 4.683612 
1 1 1   11   23    1 o  319.832   2.7826  1024.65   12.583  999.868   24.760  1050.25   25.587  315.904   3.9190  323.761   3.9515 -7.856262 5.565285 
1 1 1   11   23    2 o  200.473   1.9554  402.045   5.5408  418.738   11.363  386.159   10.813  204.531   2.7779  196.415   2.7527 8.115753 3.910771 
1 1 1   11   23    3 o  170.930   1.7746  292.395   4.2868  276.354   8.4480  308.920   8.7030  166.169   2.5420  175.691   2.4768 -9.522018 3.549110 
1 1 1   11   23    4 o   85.545   1.0954   72.195   1.3060   84.329   3.0044   62.865   2.3101   91.814   1.6361   79.276   1.4570 12.53815 2.190852 
1 1 1   11   23    5 o   80.858   1.1754   65.518   1.3348   63.689   2.8355   67.145   2.5221   79.788   1.7769   81.928   1.5392 -2.140709 2.350847 
1 1 1   11   23    6 o  105.455   1.2977  111.229   1.9348  114.487   3.9383  108.082   3.8031  106.972   1.8408  103.937   1.8295 3.035095 2.595330 
1 1 1   11   23    7 o  207.929   1.9750  432.514   5.8036  452.281   11.950  413.850   11.283  212.543   2.8112  203.316   2.7749 9.227310 3.950036 
1 1 1   11   23    8 o  194.311   2.2866  379.453   6.1275  388.448   10.942  368.007   13.925  196.977   2.7776  191.646   3.6331 5.331299 4.573231 
1 1 1   11   23    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   23   11 o   25.254   1.6852   6.5147   0.5838   7.6462   1.0998   5.2347   1.2442   27.643   1.9893   22.865   2.7206 4.777308 3.370306 
1 1 1   11   23   12 o   11.814   3.0934   0.9423   0.6914   1.5268   1.0844  -0.0860   1.9077   12.423   3.9149   11.205   4.7906 1.218066 6.186795 
1 1 1   11   23   13 o  112.988   2.2036   0.0000   0.0000  ?   ?   127.783   4.9797  ?   ?   112.988   2.2036      ?      ? 
1 1 1   11   23   14 o  125.301   2.3904   0.0000   0.0000  ?   ?   157.194   5.9904  ?   ?   125.301   2.3904      ?      ? 
1 1 1   11   23   15 o   75.382   1.8909   56.875   2.8508   56.875   2.8508  ?   ?    75.382   1.8909  ?   ?       ?      ? 
1 1 1   11   23   16 o   88.752   1.9643   0.0000   0.0000  ?   ?    78.858   3.4867  ?   ?    88.752   1.9643      ?      ? 
1 1 1   11   23   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   23   18 o  132.901   1.6624  177.125   3.1234  172.923   6.2699  181.297   6.2239  131.324   2.3872  134.477   2.3141 -3.153137 3.324721 
1 1 1   11   23   19 o   89.795   1.8662   0.0000   0.0000  ?   ?    80.784   3.3515  ?   ?    89.795   1.8662      ?      ? 
1 1 1   11   23   20 o   92.442   1.3898   85.575   1.8140   93.247   3.7632   78.434   3.5021   96.439   1.9511   88.444   1.9798 7.994583 2.779637 
1 1 1   11   23   21 o   38.978   1.5412   15.008   0.8375   12.359   1.4838   18.441   1.9231   35.095   2.1139   42.861   2.2434 -7.765911 3.082448 
1 1 1   11   23   22 o   28.851   1.8322   8.3280   0.7419   7.7384   1.3609   9.0347   1.6312   27.743   2.4527   29.958   2.7225 -2.215260 3.664363 
1 1 1   11   23   23 o   72.694   1.3248   53.043   1.3614   53.425   2.6880   52.651   2.7587   72.963   1.8420   72.424   1.9045 0.5393753 2.649570 
1 1 1   11   23   24 o   31.189   2.1373   9.8597   0.9368   10.380   1.7971   9.2928   1.9569   32.075   2.8015   30.304   3.2287 1.770855 4.274669 
1 1 1   11   23   25 o   29.427   1.8514   8.7408   0.7703   8.8719   1.5299   8.6077   1.5514   29.654   2.5795   29.201   2.6563 0.4526634 3.702722 
1 1 1   11   23   26 o   43.103   1.5085   18.741   0.9170   17.105   1.8309   20.383   1.8371   41.203   2.2218   45.004   2.0410 -3.801281 3.016984 
1 1 1   11   23   27 o   33.090   1.8778   10.756   0.8473   8.9487   1.4100   13.477   2.1228   29.758   2.3692   36.422   2.9141 -6.663948 3.755624 
1 1 1   11   23   28 o   25.142   2.5941   6.5059   0.8988   6.4512   1.5882   6.5771   2.0705   25.116   3.1618   25.167   4.1135 -0.5134583E-01 5.188273 
1 1 1   11   23   29 o   18.673   3.0030   3.7929   0.8013   2.6388   1.6681   4.8599   1.5421   15.674   4.8388   21.672   3.5579 -5.997746 6.006063 
1 1 1   11   23   30 o   20.394   3.4904   4.6330   1.0029   5.4866   2.0306   3.8001   1.9814   22.325   4.6960   18.463   5.1652 3.862085 6.980850 
1 1 1   11   23   31 o   17.000   3.6253   3.1926   0.9280   3.1150   1.6220   3.2963   2.1688   16.754   4.6689   17.246   5.5473 -0.4920349 7.250575 
1 1 1   11   23   32 o   11.387   3.5901  -0.1148   1.0177   0.0676   1.5145  -0.4884   3.1027   9.8441   4.2403   12.930   5.7943 -3.085680 7.180133 
1 1 1   11   23   33 o   38.911   1.8105   15.618   0.9921   15.704   1.8893   15.523   2.0890   39.088   2.4167   38.733   2.6966 0.3545532 3.621051 
1 1 1   11   23   34 o   12.432   3.3956   1.3383   0.8484   1.0691   1.6712   1.6159   1.7234   11.853   4.7150   13.012   4.8876 -1.159820 6.791223 
1 1 1   11   23   35 o   17.744   3.9155   3.8214   1.0841   3.9537   1.8893   3.6434   2.5436   18.199   5.0273   17.288   6.0042 0.9107552 7.830951 
1 1 1   11   23   36 o   33.235   2.5147   12.038   1.1637   11.972   2.1197   12.119   2.5805   33.416   3.1716   33.054   3.9034 0.3619537 5.029459 
1 1 1   11   23   37 o   19.483   3.4360   4.6177   0.9347   4.2854   1.6957   5.0258   2.0828   18.912   4.5350   20.054   5.1632 -1.142437 6.872058 
1 1 1   11   23   38 o   11.743   3.1866   1.0624   0.7786  -0.1843   1.3701   2.7034   1.8033   8.6812   3.8714   14.805   5.0626 -6.123994 6.373169 
1 1 1   11   24    0 o   78.698   1.9083   61.681   2.1124   56.669   3.9137   67.559   4.5896   75.244   2.6007   82.151   2.7934 -6.906670 3.816593 
1 1 1   11   24    1 o  142.727   2.2251  199.215   3.7370  217.998   11.747  190.452   5.4804  147.488   3.9825  137.967   1.9861 9.520874 4.450261 
1 1 1   11   24    2 o  243.735   2.3232  594.929   7.9960  595.949   16.518  593.971   15.498  243.927   3.3859  243.544   3.1818 0.3826141 4.646303 
1 1 1   11   24    3 o   90.061   1.6441   81.141   2.9614   81.141   2.9614  ?   ?    90.061   1.6441  ?   ?       ?      ? 
1 1 1   11   24    4 o  164.523   2.3835  270.901   7.8428  270.901   7.8428  ?   ?   164.523   2.3835  ?   ?       ?      ? 
1 1 1   11   24    5 o  201.835   1.9513  407.660   5.5649  400.582   10.816  415.159   11.462  200.036   2.7036  203.634   2.8143 -3.597717 3.902537 
1 1 1   11   24    6 o   48.991   1.0191   24.192   0.6986   27.479   1.3701   20.773   1.4254   52.414   1.3070   45.569   1.5640 6.844852 2.038244 
1 1 1   11   24    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   24    8 o  245.538   2.3526  603.792   8.1687  610.504   16.466  597.184   16.211  246.891   3.3347  244.184   3.3194 2.706467 4.705143 
1 1 1   11   24    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   24   10 o  171.956   1.8222  295.737   4.4273  308.819   9.1576  283.493   8.5709  175.631   2.6071  168.280   2.5466 7.351181 3.644443 
1 1 1   11   24   11 o  117.691   1.4386  138.396   2.3882  133.445   4.5404  143.889   5.0381  115.477   1.9659  119.905   2.1009 -4.428062 2.877241 
1 1 1   11   24   12 o  200.474   1.9885  402.742   5.6329  416.452   11.176  388.810   11.357  203.924   2.7402  197.025   2.8822 6.899063 3.976902 
1 1 1   11   24   13 o   78.566   1.1929   60.913   1.3080   76.265   2.9645   48.789   2.3409   87.304   1.6978   69.829   1.6761 17.47478 2.385787 
1 1 1   11   24   14 o   93.585   1.3830   87.671   1.8300   88.394   3.6250   86.934   3.6956   93.975   1.9287   93.194   1.9828 0.7813034 2.766063 
1 1 1   11   24   15 o   72.686   1.3137   52.120   1.3323   44.049   2.3654   62.527   3.0505   66.340   1.7828   79.033   1.9299 -12.69280 2.627341 
1 1 1   11   24   16 o  169.805   2.8602   0.0000   0.0000  ?   ?   289.133   9.7137  ?   ?   169.805   2.8602      ?      ? 
1 1 1   11   24   17 o   21.769   2.0215   4.7347   0.6198   4.2977   1.1581   5.2378   1.3332   20.695   2.7981   22.843   2.9183 -2.147968 4.043016 
1 1 1   11   24   18 o   86.109   1.3637   73.241   1.6360   85.825   3.7693   63.590   2.8907   92.543   2.0365   79.676   1.8141 12.86705 2.727332 
1 1 1   11   24   19 o  105.482   1.4230  111.532   2.1223  110.162   4.1810  112.945   4.3100  104.826   1.9942  106.137   2.0304 -1.311081 2.845966 
1 1 1   11   24   20 o   17.997   2.4740   3.3004   0.6125   1.9937   1.0998   4.9428   1.3824   13.839   3.8405   22.154   3.1199 -8.315145 4.948054 
1 1 1   11   24   21 o   12.474   3.0447   1.2810   0.7016   0.2673   1.5084   2.1627   1.3117   10.475   4.3575   14.473   4.2534 -3.997699 6.089314 
1 1 1   11   24   22 o   54.863   1.4356   30.224   1.1136   30.923   2.2272   29.525   2.2272   55.500   2.0065   54.226   2.0536 1.273857 2.871120 
1 1 1   11   24   23 o  116.936   1.4910  137.499   2.4629  140.427   4.8353  134.458   5.0196  118.223   2.0450  115.648   2.1702 2.574188 2.981928 
1 1 1   11   24   24 o   46.677   1.3742   21.695   0.8900   20.241   1.5698   23.599   2.0552   44.907   1.7478   48.447   2.1211 -3.539566 2.748401 
1 1 1   11   24   25 o   71.390   1.3776   51.180   1.3855   52.470   2.9399   50.031   2.6204   72.222   2.0353   70.558   1.8569 1.663712 2.755131 
1 1 1   11   24   26 o   80.693   1.4468   65.517   1.6496   68.945   3.4038   62.294   3.2010   82.736   2.0570   78.650   2.0350 4.085823 2.893517 
1 1 1   11   24   27 o   31.462   2.3662   10.119   1.0500   10.015   2.0091   10.233   2.1995   31.321   3.2072   31.603   3.4799 -0.2820644 4.732483 
1 1 1   11   24   28 o   12.143   3.1291   1.3003   0.6934   1.2411   1.2810   1.3701   1.5114   11.767   4.2434   12.519   4.5999 -0.7521362 6.258197 
1 1 1   11   24   29 o   40.099   1.6330   16.338   0.9246   15.458   1.8616   17.206   1.8371   39.005   2.3864   41.193   2.2298 -2.187542 3.266027 
1 1 1   11   24   30 o   32.069   2.6951   11.593   1.0607   15.655   1.9722   6.8659   2.2948   39.169   2.5176   24.969   4.7661 14.20057 5.390171 
1 1 1   11   24   31 o   35.559   1.9079   13.292   0.9197   10.697   2.0183   15.464   1.6896   32.129   3.1410   38.990   2.1667 -6.861282 3.815782 
1 1 1   11   24   32 o   45.251   1.6504   21.067   1.0466   22.797   2.0122   19.191   2.1811   47.286   2.1277   43.216   2.5235 4.069687 3.300756 
1 1 1   11   24   33 o   14.136   4.2465   1.0544   1.3958   0.4393   2.3009   2.0029   3.5482   12.217   5.2436   16.054   6.6811 -3.836946 8.493092 
1 1 1   11   24   34 o   13.266   3.8127   1.1794   1.0669   1.8432   1.5483  -0.2918   3.4314   13.216   4.6751   13.316   6.0242 -0.1000519 7.625412 
1 1 1   11   24   35 f   14.166   3.6802   2.1664   0.9601   2.1750   2.1873   2.1596   1.7111   14.377   5.4772   13.955   4.9169 0.4217329 7.360399 
1 1 1   11   24   36 o   39.275   1.9185   16.230   1.0608   15.501   2.1995   16.908   2.0490   38.310   2.8707   40.240   2.5460 -1.929909 3.837046 
1 1 1   11   24   37 o   21.037   3.5681   5.4161   1.0675   7.8367   2.3900   3.4621   1.9292   25.466   4.8665   16.607   5.2193 8.859118 7.136111 
1 1 1   11   25    0 o  190.878   3.0717  365.231   8.2893  377.238   16.887  353.655   16.282  193.957   4.3532  187.798   4.3349 6.158417 6.143424 
1 1 1   11   25    1 o  314.266   4.2123  991.394   18.685  1033.25   39.162  953.195   35.737  320.559   6.1084  307.972   5.8019 12.58655 8.424626 
1 1 1   11   25    2 o  127.831   1.9273  163.498   4.9275  163.498   4.9275  ?   ?   127.831   1.9273  ?   ?       ?      ? 
1 1 1   11   25    3 o   52.189   0.9214   26.944   0.6709   30.539   1.5299   24.137   1.1950   55.254   1.3844   49.124   1.2163 6.130245 1.842818 
1 1 1   11   25    4 o  117.974   1.3601  139.017   2.2655  128.766   4.3499  150.159   4.7278  113.444   1.9172  122.505   1.9296 -9.061485 2.720157 
1 1 1   11   25    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   25    6 o   88.336   2.1092   0.0000   0.0000  ?   ?    78.081   3.7263  ?   ?    88.336   2.1092      ?      ? 
1 1 1   11   25    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   25    8 o  142.253   1.7915  202.015   3.5327  197.895   6.2945  207.286   8.0517  140.620   2.2381  143.886   2.7979 -3.266113 3.582979 
1 1 1   11   25    9 o  126.721   1.4232  160.723   2.5498  156.273   5.0964  165.178   5.1026  124.964   2.0392  128.477   1.9858 -3.513809 2.846327 
1 1 1   11   25   10 o   11.970   2.8296   1.2824   0.5805   0.7004   1.1182   1.9108   1.2073   10.212   3.9087   13.728   4.0925 -3.516455 5.659181 
1 1 1   11   25   11 f   39.042   1.1968   15.106   0.6388   16.220   1.5360   14.312   1.0936   40.260   1.9076   37.824   1.4457 2.435909 2.393517 
1 1 1   11   25   12 o   86.392   1.2274   74.500   1.4962   68.079   2.8508   81.592   3.1488   82.484   1.7281   90.299   1.7435 -7.815735 2.454843 
1 1 1   11   25   13 o  179.161   1.9064  321.565   4.8299  316.837   9.6491  326.305   9.6706  177.841   2.7129  180.482   2.6791 -2.641586 3.812776 
1 1 1   11   25   14 f  113.270   1.4280  128.113   2.2817  137.423   4.8292  119.774   4.3254  117.158   2.0610  109.382   1.9772 7.776352 2.856020 
1 1 1   11   25   15 o  106.568   1.6431  113.290   2.4492  108.383   4.4544  119.283   5.4405  104.030   2.1409  109.106   2.4932 -5.076668 3.286281 
1 1 1   11   25   16 o   40.795   2.1348   0.0000   0.0000  ?   ?    16.675   1.7418  ?   ?    40.795   2.1348      ?      ? 
1 1 1   11   25   17 o   29.391   1.7855   8.6849   0.7376   10.049   1.5114   7.3851   1.4408   31.654   2.3874   27.128   2.6555 4.526588 3.570933 
1 1 1   11   25   18 o   47.303   1.3171   22.414   0.8592   22.364   1.5206   22.478   1.9753   47.255   1.6090   47.350   2.0858 -0.9550476E-01 2.634290 
1 1 1   11   25   19 o   18.530   2.5715   3.4633   0.6549   5.1241   1.5176   2.2026   1.1520   22.546   3.3655   14.513   3.8890 8.032533 5.143048 
1 1 1   11   25   20 o   66.473   1.2748   44.449   1.1910   50.860   2.4115   38.194   2.3531   71.235   1.6927   61.712   1.9066 9.522846 2.549526 
1 1 1   11   25   21 o   19.056   2.6179   3.9099   0.7368   7.2376   1.5360   0.8417   1.4162   26.802   2.8655   11.311   4.3822 15.49115 5.235849 
1 1 1   11   25   22 o   57.543   1.2760   33.270   1.0360   36.170   2.0859   30.410   2.0582   60.044   1.7370   55.042   1.8697 5.002274 2.552017 
1 1 1   11   25   23 o   25.447   2.1779   6.5769   0.7655   6.8106   1.3793   6.2853   1.7203   25.992   2.6533   24.901   3.4544 1.091743 4.355772 
1 1 1   11   25   24 o   48.288   1.5187   23.446   1.0350   21.191   2.0060   25.851   2.1381   45.885   2.1859   50.691   2.1090 -4.806236 3.037418 
1 1 1   11   25   25 o   24.469   2.5072   5.9666   0.8454   5.0627   1.4438   7.2438   2.0398   22.322   3.2341   26.616   3.8319 -4.294085 5.014320 
1 1 1   11   25   26 o   52.816   1.4537   28.092   1.0847   27.233   2.0982   29.012   2.2456   51.988   2.0179   53.644   2.0931 -1.655537 2.907427 
1 1 1   11   25   27 o   55.287   1.6455   31.147   1.2339   32.253   2.1443   29.648   2.9061   56.563   1.8955   54.011   2.6903 2.551922 3.290950 
1 1 1   11   25   28 o   38.290   1.8561   14.927   0.9982   15.044   2.1443   14.825   1.8678   38.384   2.7932   38.197   2.4449 0.1869736 3.712099 
1 1 1   11   25   29 o   21.901   3.0856   5.1582   0.9171   5.2040   1.6312   5.0995   2.0951   22.377   3.6449   21.424   4.9798 0.9528942 6.171180 
1 1 1   11   25   30 o   29.429   2.4109   9.0593   0.9923   10.552   1.9845   7.5663   1.9845   31.965   3.1041   26.892   3.6897 5.073219 4.821818 
1 1 1   11   25   31 o   19.065   2.7854   4.2318   0.7695   6.6232   1.4377   1.4776   1.6558   25.333   2.8376   12.796   4.7939 12.53640 5.570817 
1 1 1   11   25   32 o   34.425   2.4509   12.572   1.1804   10.457   2.3439   14.718   2.3777   31.344   3.7390   37.506   3.1698 -6.161907 4.901819 
1 1 1   11   25   33 o   43.784   2.1779   20.291   1.3196   22.874   2.4945   17.391   2.8017   47.028   2.6521   40.540   3.4554 6.488125 4.355845 
1 1 1   11   25   34 o   11.102   3.3750   0.3849   0.9340   0.5038   2.1688   0.2949   1.6404   11.840   5.0866   10.364   4.4372 1.476168 6.749995 
1 1 1   11   25   35 o   32.319   2.4733   11.268   1.1139   14.451   2.4453   8.6047   2.0459   36.596   3.3410   28.043   3.6479 8.553108 4.946679 
1 1 1   11   25   36 o   21.903   3.4633   5.8544   1.0747   7.1639   2.0459   4.4052   2.2641   25.268   4.0485   18.538   5.6202 6.730185 6.926570 
1 1 1   11   25   37 o   15.525   4.2220   2.9638   1.3058   2.9123   2.5098   3.0198   2.7218   15.408   5.8680   15.641   6.0720 -0.2333288 8.444067 
1 1 1   11   26    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   26    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   26    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   26    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   26    4 o  147.041   1.7381  216.173   3.6110  226.855   7.4711  206.180   6.9888  150.552   2.4812  143.530   2.4346 7.021866 3.476188 
1 1 1   11   26    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   26    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   26    7 o   60.331   1.1553   36.442   0.9792   35.998   2.0890   36.833   1.8432   59.983   1.7413   60.679   1.5188 -0.6958618 2.310613 
1 1 1   11   26    8 o  333.909   3.0183  1117.83   14.244  1163.20   29.298  1074.91   27.722  340.489   4.3023  327.328   4.2345 13.16031 6.036643 
1 1 1   11   26    9 o  114.216   1.3627  130.105   2.1906  122.886   4.0888  138.436   4.7186  110.818   1.8448  117.614   2.0060 -6.795990 2.725303 
1 1 1   11   26   10 o   57.501   1.0945   32.969   0.8871   36.959   1.8831   29.414   1.6773   60.780   1.5491   54.222   1.5467 6.557472 2.189095 
1 1 1   11   26   11 o   74.052   1.1808   54.668   1.2307   51.339   2.2948   58.518   2.6542   71.632   1.6018   76.473   1.7354 -4.840996 2.361638 
1 1 1   11   26   12 o  113.439   1.4147  128.805   2.2693  126.105   4.5066  131.543   4.5711  112.242   2.0076  114.637   1.9937 -2.395050 2.829366 
1 1 1   11   26   13 o   89.202   1.2636   79.554   1.5924   83.460   3.2993   75.909   3.0781   91.315   1.8066   87.088   1.7673 4.227043 2.527225 
1 1 1   11   26   14 o   92.690   1.4641   85.818   1.9150   92.971   4.0366   79.362   3.6434   96.354   2.0947   89.026   2.0463 7.328110 2.928280 
1 1 1   11   26   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   26   16 o   74.626   1.7331   0.0000   0.0000  ?   ?    55.772   2.5866  ?   ?    74.626   1.7331      ?      ? 
1 1 1   11   26   17 o   52.085   1.2509   27.216   0.9157   27.845   1.7357   26.514   1.9384   52.728   1.6459   51.441   1.8841 1.286922 2.501766 
1 1 1   11   26   18 o   53.896   1.3209   29.332   0.9945   35.012   2.0091   23.765   1.9692   59.112   1.6994   48.681   2.0225 10.43105 2.641699 
1 1 1   11   26   19 o   93.847   1.4056   88.020   1.8389   85.174   3.3178   91.558   4.1257   92.177   1.7997   95.517   2.1597 -3.340279 2.811224 
1 1 1   11   26   20 o   46.963   1.3744   22.299   0.9007   26.862   1.8248   17.851   1.7787   51.757   1.7628   42.168   2.1090 9.589027 2.748748 
1 1 1   11   26   21 o   32.841   1.3810   10.822   0.6405   10.976   1.3271   10.678   1.2380   33.063   2.0069   32.618   1.8977 0.4449081 2.762070 
1 1 1   11   26   22 o   20.190   2.9468   4.3773   0.8139   5.4251   1.4961   3.1273   1.7848   23.155   3.2306   17.226   4.9292 5.928284 5.893583 
1 1 1   11   26   23 o   22.451   2.8529   5.5858   0.8422   7.9718   1.6097   2.9676   1.7664   28.091   2.8652   16.812   4.9342 11.27901 5.705822 
1 1 1   11   26   24 o   14.007   3.3223   1.8957   0.7632   1.7203   1.8555   2.0183   1.2964   14.041   5.1026   13.973   4.2561 0.6725025E-01 6.644638 
1 1 1   11   26   25 o   20.274   3.0391   4.5522   0.8358   5.7723   1.4623   2.9245   1.9507   23.833   3.0678   16.716   5.2473 7.117071 6.078279 
1 1 1   11   26   26 o   39.461   1.7025   15.651   0.9269   16.576   2.1627   14.958   1.6220   40.421   2.6752   38.501   2.1064 1.919235 3.404989 
1 1 1   11   26   27 o   31.038   2.0843   9.6713   0.8925   6.8045   1.5759   13.415   2.0582   25.798   3.0544   36.278   2.8368 -10.48012 4.168550 
1 1 1   11   26   28 o   13.514   3.3127   1.7956   0.7727   1.9784   1.6159   1.6282   1.4807   14.023   4.7923   13.004   4.5748 1.018897 6.625308 
1 1 1   11   26   29 o   51.588   1.7795   27.606   1.2659   33.076   2.4545   21.780   2.6143   57.094   2.1496   46.083   2.8365 11.01036 3.558950 
1 1 1   11   26   30 o   50.295   1.6651   25.642   1.1771   28.646   2.5743   23.111   2.1688   52.960   2.4304   47.630   2.2768 5.330616 3.330264 
1 1 1   11   26   31 o   42.368   1.9476   18.521   1.1433   18.438   2.0490   18.626   2.5866   42.415   2.4155   42.322   3.0559 0.9273911E-01 3.895243 
1 1 1   11   26   32 o   37.049   2.1520   14.239   1.1113   13.323   1.9907   15.397   2.5160   35.842   2.7770   38.256   3.2884 -2.413933 4.304074 
1 1 1   11   26   33 o   31.424   2.2579   10.532   0.9845   12.626   1.9538   8.4050   1.9845   34.796   2.8075   28.053   3.5370 6.742132 4.515831 
1 1 1   11   26   34 o   12.035   3.4999   0.6670   1.0245   1.8340   1.8217  -0.8325   2.3409   13.414   5.0278   10.655   4.8702 2.758922 6.999780 
1 1 1   11   26   35 o   23.568   3.4246   6.3303   1.0343   5.5419   1.6343   7.6892   2.8170   22.527   3.6274   24.609   5.8098 -2.081339 6.849184 
1 1 1   11   26   36 f   10.286   3.3929  -1.5970   1.2011   0.1444   1.7910  -5.1425   3.6465   10.304   4.5247   10.267   5.0572 0.3701687E-01 6.785862 
1 1 1   11   26   37 o   17.267   3.5501   3.7672   0.9446   2.7064   1.8340   4.8937   1.9476   14.780   5.1016   19.754   4.9381 -4.973525 7.100127 
1 1 1   11   27    0 o   60.461   3.9900   36.681   3.4084   38.474   7.0533   35.005   6.5956   61.886   5.6987   59.036   5.5861 2.850002 7.979928 
1 1 1   11   27    1 o   79.712   3.8539   0.0000   0.0000  ?   ?    63.673   6.1440  ?   ?    79.712   3.8539      ?      ? 
1 1 1   11   27    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   27    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   27    4 o  174.079   2.0693  304.891   5.0364  321.985   9.4648  285.450   10.764  179.341   2.6388  168.817   3.1882 10.52377 4.138539 
1 1 1   11   27    5 o  210.526   2.1234  443.517   6.3169  426.439   12.254  461.688   13.038  206.350   2.9693  214.702   3.0362 -8.351532 4.246776 
1 1 1   11   27    6 o   94.155   1.1945   88.684   1.5900   87.862   3.1242   89.536   3.2379   93.712   1.6669   94.599   1.7114 -0.8873672 2.389033 
1 1 1   11   27    7 o  156.509   1.6971  245.215   3.7563  243.548   7.5080  246.884   7.5172  155.976   2.4068  157.042   2.3934 -1.065613 3.394224 
1 1 1   11   27    8 o   53.643   1.1416   28.526   0.8584   23.707   1.5667   34.366   1.8985   48.677   1.6093   58.608   1.6197 -9.930805 2.283219 
1 1 1   11   27    9 o  167.780   1.7608  281.848   4.1778  279.211   8.3220  284.507   8.3896  166.991   2.4918  168.568   2.4885 -1.576599 3.521574 
1 1 1   11   27   10 o   52.361   1.1522   27.550   0.8470   31.758   1.7111   23.424   1.6773   56.340   1.5185   48.382   1.7334 7.957897 2.304484 
1 1 1   11   27   11 o   83.366   1.2161   69.487   1.4319   71.722   2.9737   67.412   2.7617   84.656   1.7563   82.076   1.6824 2.580452 2.432133 
1 1 1   11   27   12 o   14.121   3.2211   1.6946   0.7877   2.7218   1.1889  -0.3226   2.3347   16.145   3.7502   12.096   5.2382 4.049363 6.442260 
1 1 1   11   27   13 o   99.019   1.4930   97.970   2.0841   93.521   3.9383  102.970   4.4267   96.642   2.0376  101.397   2.1829 -4.754974 2.986084 
1 1 1   11   27   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   27   15 f   78.803   1.2564   62.188   1.3997   62.567   2.8447   61.821   2.7556   79.038   1.7996   78.568   1.7536 0.4698105 2.512704 
1 1 1   11   27   16 o   76.488   1.2585   58.494   1.3579   55.920   2.5805   61.354   2.8662   74.719   1.7268   78.257   1.8312 -3.538574 2.517001 
1 1 1   11   27   17 o   25.576   2.0453   6.5785   0.7395   6.8198   1.4899   6.3406   1.4684   26.043   2.8604   25.109   2.9241 0.9347916 4.090556 
1 1 1   11   27   18 o   67.406   1.2384   45.564   1.1794   46.707   2.3224   44.384   2.3962   68.270   1.7009   66.542   1.8005 1.727463 2.476868 
1 1 1   11   27   19 o   53.496   1.3618   28.635   1.0279   26.425   1.9538   31.089   2.1688   51.326   1.9033   55.667   1.9480 -4.340771 2.723507 
1 1 1   11   27   20 o   22.351   2.5153   5.1804   0.7642   4.1810   1.5299   6.1778   1.5268   19.960   3.9733   24.742   3.0854 -4.781929 5.030551 
1 1 1   11   27   21 o   57.880   1.3172   33.624   1.0780   33.049   2.1197   34.219   2.1934   57.379   1.8471   58.382   1.8785 -1.003407 2.634486 
1 1 1   11   27   22 o   46.139   1.5468   21.409   1.0081   19.928   1.9845   22.939   2.0490   44.512   2.2292   47.766   2.1449 -3.254257 3.093514 
1 1 1   11   27   23 o   33.484   1.9098   11.553   0.8780   9.1300   1.8463   13.750   1.6742   30.019   3.0752   36.950   2.2656 -6.930603 3.819606 
1 1 1   11   27   24 o   30.038   2.1652   10.044   0.7952   13.351   1.4039   5.7231   1.8340   36.432   1.9267   23.645   3.8782 12.78798 4.330476 
1 1 1   11   27   25 o   14.090   3.3796   1.6561   0.8739   3.2901   1.8586   0.2058   1.6497   17.496   5.0378   10.684   4.5065 6.811921 6.759285 
1 1 1   11   27   26 o   46.942   1.7016   22.309   1.1285   21.682   2.1842   22.979   2.3347   46.272   2.3602   47.612   2.4518 -1.339668 3.403205 
1 1 1   11   27   27 o   21.345   3.2755   4.9477   0.9485   5.1978   1.6404   4.6049   2.2487   22.394   3.6626   20.295   5.4314 2.099432 6.550928 
1 1 1   11   27   28 o   40.385   1.7534   16.601   1.0002   17.882   2.0459   15.375   1.9569   41.920   2.4403   38.849   2.5185 3.070992 3.506845 
1 1 1   11   27   29 o   15.316   3.8379   2.3526   1.0125   2.1443   1.7265   2.6481   2.4484   14.438   4.9531   16.193   5.8638 -1.755372 7.675732 
1 1 1   11   27   30 o   37.895   1.6938   14.670   0.9069   13.830   1.7603   15.563   1.8708   36.778   2.3931   39.012   2.3978 -2.234062 3.387687 
1 1 1   11   27   31 o   10.620   3.4990  -1.4822   1.1984  -1.9139   2.0060  -0.8417   2.9768   8.9700   4.2316   12.270   5.5737 -3.299684 6.998049 
1 1 1   11   27   32 o   30.605   2.1178   9.6855   0.9071   8.7675   1.6374   10.826   2.0337   29.066   2.8167   32.145   3.1633 -3.079399 4.235566 
1 1 1   11   27   33 o   34.304   2.3559   12.624   1.1215   15.686   2.2948   9.6983   2.1934   38.619   2.9711   29.989   3.6570 8.629757 4.711826 
1 1 1   11   27   34 o   10.399   3.3535  -0.6495   0.9732   0.4547   1.3455  -3.5359   3.5174   9.8057   4.0996   10.992   5.3081 -1.185932 6.706908 
1 1 1   11   27   35 o   23.058   3.0567   6.1161   0.9694   4.8230   1.8924   7.4742   1.9876   20.076   4.7758   26.040   3.8164 -5.963188 6.113420 
1 1 1   11   27   36 f   16.972   3.6446   3.1158   1.0875   0.3164   1.8862   6.9274   2.5682   10.730   4.6779   23.213   5.5902 -12.48384 7.289256 
1 1 1   11   28    0 o  121.955   2.3456  148.574   4.0259  156.463   8.6600  141.721   7.5233  124.962   3.4650  118.949   3.1624 6.013260 4.691204 
1 1 1   11   28    1 o   65.502   2.0753   43.149   1.9110   47.432   3.7601   38.723   3.8861   68.828   2.7315   62.177   3.1250 6.651031 4.150564 
1 1 1   11   28    2 o  140.150   2.1007  202.812   3.6915  219.801   5.9382  174.898   9.7567  148.206   2.0034  132.094   3.6931 16.11165 4.201450 
1 1 1   11   28    3 o  122.828   1.3714  149.544   2.3574  169.203   5.2961  133.773   4.2486  130.030   2.0365  115.626   1.8372 14.40431 2.742747 
1 1 1   11   28    4 o  110.557   1.2678  122.282   1.9816  121.123   3.8953  123.482   4.0335  110.024   1.7702  111.089   1.8154 -1.064751 2.535637 
1 1 1   11   28    5 o  111.686   1.3668  124.276   2.1393  131.822   4.7186  118.017   3.9137  114.769   2.0557  108.603   1.8019 6.165985 2.733602 
1 1 1   11   28    6 o   73.048   1.1019   52.016   1.1116   66.859   2.6696   41.426   1.9046   81.746   1.6328   64.349   1.4799 17.39699 2.203703 
1 1 1   11   28    7 o   42.947   1.1387   18.383   0.6824   14.097   1.2657   23.396   1.4807   37.536   1.6859   48.359   1.5310 -10.82260 2.277330 
1 1 1   11   28    8 o  145.091   1.5750  210.739   3.2317  211.740   6.4512  209.734   6.4758  145.437   2.2179  144.745   2.2370 0.6918945 3.150056 
1 1 1   11   28    9 o  121.074   1.4314  146.737   2.4507  144.897   4.9060  148.574   4.8968  120.315   2.0388  121.834   2.0096 -1.518784 2.862740 
1 1 1   11   28   10 o   77.668   1.1531   60.151   1.2582   57.247   2.3286   63.566   2.7371   75.638   1.5393   79.698   1.7172 -4.059372 2.306122 
1 1 1   11   28   11 f   17.324   2.6809   3.1734   0.6569   4.2885   1.2442   1.9261   1.3916   20.682   3.0079   13.967   4.4386 6.714919 5.361770 
1 1 1   11   28   12 o   47.099   1.6922   22.193   1.1250   20.189   2.1658   24.358   2.3409   44.889   2.4123   49.308   2.3737 -4.418602 3.384355 
1 1 1   11   28   13 o   10.367   3.7969   0.0000   0.0000  ?   ?    0.8632   1.0291  ?   ?    10.367   3.7969      ?      ? 
1 1 1   11   28   14 o   72.157   1.2214   51.252   1.2198   59.950   2.8846   44.879   2.1135   77.362   1.8643   66.951   1.5784 10.41104 2.442781 
1 1 1   11   28   15 o   83.077   1.2824   69.006   1.4969   67.151   2.7863   71.160   3.2348   81.882   1.7014   84.273   1.9193 -2.390862 2.564835 
1 1 1   11   28   16 o   27.083   1.7949   7.3603   0.6862   7.2131   1.3179   7.5203   1.4316   26.804   2.4584   27.362   2.6160 -0.5576916 3.589829 
1 1 1   11   28   17 f   29.973   1.6940   9.0389   0.7143   9.3542   1.3670   8.6938   1.4961   30.529   2.2389   29.416   2.5429 1.112974 3.388084 
1 1 1   11   28   18 o   73.269   1.3121   53.704   1.3557   50.725   2.5651   57.044   2.8754   71.125   1.8032   75.414   1.9064 -4.288284 2.624137 
1 1 1   11   28   19 o   64.851   1.3661   42.485   1.2406   37.577   2.5620   47.094   2.4054   61.175   2.0940   68.526   1.7551 -7.351658 2.732262 
1 1 1   11   28   20 o   66.379   1.3454   44.156   1.2603   46.335   2.6511   42.182   2.4023   67.931   1.9514   64.828   1.8528 3.103012 2.690871 
1 1 1   11   28   21 o   50.073   1.3824   25.193   0.9783   25.842   1.9384   24.533   1.9753   50.729   1.9106   49.418   1.9986 1.310875 2.764883 
1 1 1   11   28   22 o   27.289   2.2296   7.5453   0.8597   7.5264   1.7603   7.5633   1.6804   27.247   3.2302   27.331   3.0742 -0.8422279E-01 4.459241 
1 1 1   11   28   23 f   49.084   1.5824   24.450   1.0816   26.321   2.0244   22.303   2.3224   51.155   1.9787   47.012   2.4700 4.142368 3.164873 
1 1 1   11   28   24 o   64.563   1.5373   42.384   1.3834   46.446   2.6204   37.841   2.9307   67.925   1.9289   61.201   2.3943 6.723549 3.074634 
1 1 1   11   28   25 o   19.297   3.3171   4.1091   0.8988   4.8507   1.5974   3.1549   2.0552   21.382   3.8783   17.212   5.3826 4.169880 6.634255 
1 1 1   11   28   26 o   27.987   2.3647   8.0626   0.9331   7.3851   1.8708   8.7368   1.8616   26.777   3.4933   29.196   3.1882 -2.418631 4.729454 
1 1 1   11   28   27 o   16.139   3.6459   1.9537   1.2113   4.7094   1.9722  -2.4330   3.1396   20.646   4.8529   11.633   5.4423 9.012820 7.291745 
1 1 1   11   28   28 o   22.042   2.7347   5.1769   0.8202   6.9274   1.7603   3.6495   1.5360   25.845   3.4054   18.238   4.2799 7.607170 5.469383 
1 1 1   11   28   29 o   14.297   3.7600   1.6398   1.0571   2.6296   1.6497  -0.1260   2.9430   15.496   4.8177   13.098   5.7741 2.397826 7.519990 
1 1 1   11   28   30 o   11.712   3.3798   0.5207   0.8208  -0.4639   1.2780   2.2886   2.2948   8.2545   3.7084   15.170   5.6514 -6.915013 6.759520 
1 1 1   11   28   31 o   23.355   3.4044   6.2394   1.0863   6.6417   2.1320   5.8214   2.2149   24.289   4.5569   22.422   5.0592 1.866667 6.808879 
1 1 1   11   28   32 o   39.968   1.9628   16.437   1.0929   12.598   1.9722   21.209   2.4515   34.759   2.8370   45.178   2.7131 -10.41973 3.925506 
1 1 1   11   28   33 o   21.070   3.8251   5.5148   1.2278   7.6800   2.3501   3.1457   2.5713   25.738   4.7432   16.401   6.0022 9.336859 7.650165 
1 1 1   11   28   34 o   20.790   3.4072   5.2271   0.9895   6.0979   1.9354   4.3162   2.0244   22.915   4.3795   18.665   5.2208 4.250025 6.814443 
1 1 1   11   28   35 o   26.780   3.4566   8.5047   1.2649   6.0395   2.2917   11.542   2.8232   21.955   5.2767   31.604   4.4665 -9.649004 6.913217 
1 1 1   11   28   36 o   14.945   3.7173   2.3587   1.1143   0.0829   2.2088   4.6756   2.2487   11.026   4.9162   18.864   5.5770 -7.838705 7.434529 
1 1 1   11   29    0 o   58.276   2.0082   33.933   1.6513   31.829   3.1396   36.268   3.4836   56.377   2.7845   60.176   2.8945 -3.799530 4.016423 
1 1 1   11   29    1 o   40.143   2.5783   16.367   1.4346   20.119   2.8723   12.623   2.8662   44.811   3.2050   35.475   4.0398 9.336102 5.156682 
1 1 1   11   29    2 f  105.946   2.2133  112.215   3.3084  123.964   6.9366  101.502   6.3252  111.237   3.1179  100.654   3.1421 10.58286 4.426507 
1 1 1   11   29    3 o  227.749   2.7996  532.021   7.5550  555.985   11.459  485.640   22.177  235.660   2.4312  219.838   5.0439 15.82227 5.599226 
1 1 1   11   29    4 o   46.414   0.9658   20.750   0.6124   28.222   1.5329   15.778   1.0199   53.114   1.4431   39.715   1.2840 13.39915 1.931616 
1 1 1   11   29    5 o   49.678   1.0204   24.608   0.7144   22.975   1.3425   26.465   1.5268   47.923   1.4006   51.433   1.4842 -3.509727 2.040775 
1 1 1   11   29    6 o  160.030   1.7292  256.315   3.9116  262.471   8.0118  250.441   7.6431  161.905   2.4742  158.156   2.4163 3.749115 3.458382 
1 1 1   11   29    7 o  170.010   1.7265  288.877   4.1429  305.578   8.7060  273.715   7.9042  174.684   2.4919  165.336   2.3904 9.348526 3.453054 
1 1 1   11   29    8 o   53.650   1.1927   28.658   0.9008   32.419   1.9415   25.402   1.6804   56.917   1.7056   50.383   1.6676 6.533588 2.385334 
1 1 1   11   29    9 o   45.346   1.2288   20.580   0.7879   20.690   1.5667   20.469   1.5852   45.468   1.7229   45.223   1.7526 0.2443237 2.457617 
1 1 1   11   29   10 o   46.845   1.1598   22.014   0.7645   23.006   1.4715   20.942   1.5913   47.948   1.5345   45.742   1.7394 2.206364 2.319536 
1 1 1   11   29   11 f   26.076   2.3727   6.9187   0.8565   7.8490   1.6189   5.8737   1.8186   27.975   2.8935   24.176   3.7612 3.799015 4.745394 
1 1 1   11   29   12 o   20.937   2.2581   4.3921   0.6432   3.3393   1.1428   5.7477   1.4715   17.948   3.3076   23.926   3.0751 -5.977957 4.516222 
1 1 1   11   29   13 o   66.037   1.1455   43.559   1.0664   49.115   2.2456   38.535   2.0306   70.038   1.6031   62.036   1.6366 8.002094 2.290986 
1 1 1   11   29   14 o   32.109   1.6829   10.383   0.7596   11.680   1.5176   9.0839   1.5206   34.130   2.2232   30.088   2.5270 4.042458 3.365793 
1 1 1   11   29   15 o   19.169   2.5920   4.0169   0.6576   5.3238   1.1950   2.4177   1.4623   23.023   2.5953   15.315   4.4877 7.708307 5.184075 
1 1 1   11   29   16 o   26.532   1.8080   7.2425   0.6558   8.9242   1.2657   5.4344   1.3609   29.825   2.1218   23.240   2.9279 6.584963 3.615916 
1 1 1   11   29   17 o   47.029   1.4122   22.193   0.9330   26.180   1.9476   18.527   1.7910   51.090   1.9061   42.967   2.0841 8.123116 2.824300 
1 1 1   11   29   18 o   36.364   1.4176   13.270   0.7282   13.372   1.5022   13.173   1.4131   36.498   2.0579   36.231   1.9501 0.2663879 2.835168 
1 1 1   11   29   19 o   59.231   1.1713   34.978   0.9754   31.771   1.8002   38.772   2.1289   56.291   1.5990   62.172   1.7121 -5.881565 2.342677 
1 1 1   11   29   20 o   38.346   1.4993   14.785   0.8030   14.838   1.4746   14.721   1.7633   38.439   1.9180   38.252   2.3049 0.1870270 2.998557 
1 1 1   11   29   21 o   54.441   1.4190   30.120   1.0710   33.337   2.0060   26.435   2.2979   57.629   1.7405   51.253   2.2417 6.375877 2.838006 
1 1 1   11   29   22 o   44.591   1.5839   20.641   0.9411   23.759   1.6681   16.604   2.1596   48.640   1.7147   40.541   2.6635 8.098621 3.167704 
1 1 1   11   29   23 o   35.074   1.9974   12.635   0.9684   15.833   1.9538   9.4925   1.9200   39.590   2.4675   30.559   3.1415 9.031012 3.994702 
1 1 1   11   29   24 o   33.725   2.0926   11.606   0.9922   13.157   1.9999   10.079   1.9692   36.003   2.7774   31.448   3.1308 4.554716 4.185202 
1 1 1   11   29   25 o   22.458   2.8236   5.4300   0.8562   3.9107   1.7357   6.9089   1.6896   18.949   4.6161   25.968   3.2532 -7.019045 5.647271 
1 1 1   11   29   26 o   20.880   3.0517   4.7521   0.8761   5.5542   1.6312   3.8216   1.8924   23.173   3.5197   18.587   4.9862 4.586040 6.103364 
1 1 1   11   29   27 o   19.857   3.2128   4.4194   0.9228   5.9597   1.6957   2.5805   2.0244   23.966   3.5377   15.748   5.3641 8.218200 6.425652 
1 1 1   11   29   28 o   23.121   2.9480   5.7800   0.9317   5.2931   1.9753   6.2147   1.7633   21.850   4.6581   24.392   3.6145 -2.542498 5.895981 
1 1 1   11   29   29 o   27.659   2.8948   8.1389   1.1297   7.6585   2.1473   8.6722   2.3839   26.838   4.0005   28.479   4.1853 -1.641171 5.789679 
1 1 1   11   29   30 o   30.106   2.5723   9.4592   1.0785   7.3789   1.9200   12.125   2.4607   26.386   3.6382   33.825   3.6374 -7.438238 5.144632 
1 1 1   11   29   31 o   25.947   2.4838   7.0821   0.9048   6.4481   1.6589   7.8428   1.9907   24.741   3.3525   27.152   3.6658 -2.410507 4.967592 
1 1 1   11   29   32 o   37.802   2.5020   15.206   1.3204   11.830   2.4177   19.268   2.9092   33.135   3.6482   42.468   3.4251 -9.333126 5.004069 
1 1 1   11   29   33 o   16.338   3.7393   3.1960   1.0151   2.3501   2.1350   3.9629   1.9354   14.613   5.4498   18.062   5.1216 -3.449149 7.478694 
1 1 1   11   29   34 o   30.141   3.2632   10.574   1.3259   12.094   2.5528   8.9303   2.7587   33.130   3.8527   27.153   5.2679 5.977814 6.526429 
1 1 1   11   29   35 o   22.320   3.3527   6.3612   1.0682   3.2932   2.3654   8.8873   1.9476   16.121   5.7709   28.519   3.4146 -12.39800 6.705436 
1 1 1   11   30    0 o   66.876   1.9752   44.848   1.8628   49.450   3.7755   40.366   3.6772   70.270   2.6864   63.481   2.8963 6.788891 3.950332 
1 1 1   11   30    1 o   20.907   3.5683   4.5991   1.0662   5.7385   1.8309   3.0106   2.5528   23.920   3.8272   17.894   6.0236 6.025978 7.136546 
1 1 1   11   30    2 o  132.626   2.4790  176.787   4.6320  188.270   9.0685  164.797   9.4679  137.058   3.3083  128.195   3.6928 8.863617 4.957954 
1 1 1   11   30    3 o   64.787   1.6373   44.690   1.0633   47.966   1.4868   36.465   3.7325   69.249   1.0735   60.325   3.0936 8.924099 3.274612 
1 1 1   11   30    4 o  122.970   1.9341  157.527   2.7324  168.726   4.0980  135.119   8.1992  129.859   1.5779  116.081   3.5317 13.77797 3.868110 
1 1 1   11   30    5 o   17.579   2.0177   3.3116   0.4605   5.0289   0.9462   1.6835   0.8970   22.413   2.1107   12.744   3.4394 9.669233 4.035391 
1 1 1   11   30    6 o  116.232   1.9571  135.229   4.5496  135.229   4.5496  ?   ?   116.232   1.9571  ?   ?       ?      ? 
1 1 1   11   30    7 o  123.544   1.4888  152.796   2.6009  155.809   5.2562  149.846   5.1487  124.749   2.1067  122.339   2.1043 2.410164 2.977610 
1 1 1   11   30    8 o   44.334   1.3616   19.706   0.8481   19.209   1.8002   20.149   1.6036   43.801   2.0549   44.867   1.7870 -1.065632 2.723285 
1 1 1   11   30    9 o  128.303   1.6456  164.412   2.9763  176.102   6.3406  154.070   5.6095  132.582   2.3912  124.023   2.2615 8.558846 3.291198 
1 1 1   11   30   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   30   11 o   15.144   2.6402   2.4097   0.5589   2.6143   1.0107   2.1565   1.2503   15.835   3.2998   14.453   4.1224 1.381853 5.280475 
1 1 1   11   30   12 o   40.556   1.3701   16.542   0.7816   18.060   1.5360   14.970   1.5913   42.463   1.8086   38.650   2.0586 3.812714 2.740260 
1 1 1   11   30   13 o   28.621   1.7520   8.2951   0.6941   6.0826   1.3394   10.675   1.4408   24.613   2.7209   32.629   2.2078 -8.016447 3.503984 
1 1 1   11   30   14 o   80.024   1.4147   64.402   1.5921   68.008   3.0689   60.515   3.3085   82.373   1.8628   77.676   2.1297 4.697205 2.829459 
1 1 1   11   30   15 o   49.666   1.3021   24.739   0.9139   25.796   1.8278   23.682   1.8278   50.730   1.8015   48.602   1.8804 2.127743 2.604125 
1 1 1   11   30   16 o   94.784   1.4754   89.822   1.9669   84.723   3.6557   95.760   4.2578   91.898   1.9890   97.670   2.1797 -5.771774 2.950776 
1 1 1   11   30   17 o   29.419   1.9310   8.6516   0.7976   7.2899   1.4715   10.264   1.7418   26.909   2.7342   31.929   2.7276 -5.020605 3.862093 
1 1 1   11   30   18 o   71.179   1.2346   50.811   1.2396   50.562   2.3777   51.081   2.5897   71.006   1.6743   71.352   1.8147 -0.3458633 2.469139 
1 1 1   11   30   19 o   39.042   1.6587   15.319   0.8899   15.203   1.5606   15.474   2.0705   38.902   2.0058   39.181   2.6423 -0.2786942 3.317310 
1 1 1   11   30   20 o   19.321   2.7151   3.9998   0.7307   1.9814   1.4254   6.1225   1.4991   14.036   4.4954   24.607   3.0462 -10.57075 5.430290 
1 1 1   11   30   21 o   31.645   1.8151   10.097   0.8025   10.214   1.7695   9.9994   1.4684   31.788   2.7833   31.502   2.3307 0.2856960 3.630252 
1 1 1   11   30   22 o   21.588   2.5577   4.7222   0.7403   2.9952   1.2810   7.0871   1.7541   16.784   3.8891   26.393   3.3231 -9.608803 5.115500 
1 1 1   11   30   23 o   81.628   1.3675   67.090   1.5769   72.020   3.2164   62.349   3.0935   84.578   1.9014   78.677   1.9660 5.901367 2.735029 
1 1 1   11   30   24 o   10.778   3.2618   0.0675   0.8845  -0.0369   1.8524   0.1628   1.6927   10.856   4.6831   10.700   4.5416 0.1561604 6.523628 
1 1 1   11   30   25 o   30.736   1.9395   9.6206   0.8384   11.222   1.7572   8.1592   1.6036   33.200   2.6464   28.272   2.8360 4.928116 3.878980 
1 1 1   11   30   26 o   11.806   3.4906   0.3972   0.9728  -0.2611   1.7848   1.1858   2.1381   10.284   4.5164   13.329   5.3235 -3.044802 6.981244 
1 1 1   11   30   27 o   13.555   3.5903   1.5993   0.9085   1.8063   1.5053   1.2841   2.2917   13.413   4.6227   13.697   5.4946 -0.2831173 7.180532 
1 1 1   11   30   28 o   16.800   3.4922   3.1219   0.9447   1.6742   2.1995   4.2117   1.6558   14.087   5.4606   19.512   4.3546 -5.424933 6.984308 
1 1 1   11   30   29 o   11.196   3.2458   0.5100   0.8555  -0.3840   1.7879   1.3302   1.6404   9.9742   4.4359   12.417   4.7397 -2.443220 6.491672 
1 1 1   11   30   30 o   32.094   2.6634   11.212   1.1517   12.568   2.0644   9.5017   2.6051   34.719   2.9730   29.469   4.4201 5.250336 5.326871 
1 1 1   11   30   31 o   25.301   2.8124   7.3915   0.9051   9.8949   1.7050   4.5588   1.9292   30.836   2.7646   19.767   4.8985 11.06871 5.624834 
1 1 1   11   30   32 o   33.466   2.5304   11.922   1.1761   10.663   2.0675   13.584   2.7279   31.643   3.2668   35.289   3.8652 -3.645382 5.060774 
1 1 1   11   30   33 o   17.676   3.2023   3.4795   0.9791   6.9980   2.0767   0.3410   1.8524   24.565   4.3847   10.787   4.6685 13.77856 6.404694 
1 1 1   11   30   34 o   14.051   4.0250   1.9742   1.2456   1.8524   2.4699   2.0982   2.5129   13.849   5.6454   14.253   5.7388 -0.4034491 8.050056 
1 1 1   11   30   35 o   24.957   3.5073   7.8222   1.1819   5.7108   2.5928   9.5908   2.1719   20.570   5.9591   29.344   3.7007 -8.774240 7.014694 
1 1 1   11   31    0 o  165.602   2.7616  275.438   6.4456  308.816   13.188  243.529   12.607  175.445   3.7585  155.760   4.0471 19.68553 5.523131 
1 1 1   11   31    1 o   43.728   2.3667   19.167   1.4611   19.329   3.0321   19.016   2.8201   43.903   3.4531   43.553   3.2375 0.3499489 4.733450 
1 1 1   11   31    2 o  135.277   2.5883  183.402   4.9433  200.337   10.233  167.574   9.5631  141.317   3.6205  129.237   3.6998 12.07996 5.176587 
1 1 1   11   31    3 o  141.831   1.9428  209.249   3.2749  225.669   5.0381  178.753   9.3573  150.170   1.6775  133.493   3.5048 16.67662 3.885538 
1 1 1   11   31    4 o   33.856   1.9178   12.056   0.6425   12.724   0.8878   10.307   2.3255   35.664   1.2447   32.049   3.6281 3.615261 3.835668 
1 1 1   11   31    5 o   46.041   1.0785   20.617   0.6808   25.768   1.6773   17.099   1.1459   50.743   1.6528   41.340   1.3859 9.403313 2.156923 
1 1 1   11   31    6 o   38.470   1.3191   14.895   0.7102   12.144   1.3947   17.750   1.4469   34.827   2.0023   42.113   1.7179 -7.285316 2.638253 
1 1 1   11   31    7 o  122.380   1.4967  149.724   2.5860  158.294   5.4159  141.893   4.9490  125.723   2.1539  119.037   2.0788 6.685379 2.993421 
1 1 1   11   31    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   31    9 o  110.768   1.9085  123.579   2.9679  114.543   6.1901  131.902   5.7016  106.836   2.8970  114.700   2.4855 -7.863678 3.817071 
1 1 1   11   31   10 o   53.535   1.2206   28.648   0.9180   27.924   1.7080   29.488   1.9845   52.811   1.6171   54.260   1.8287 -1.449078 2.441158 
1 1 1   11   31   11 o  106.418   1.4276  113.622   2.1448  119.452   4.2455  107.670   4.3346  109.188   1.9441  103.648   2.0910 5.539932 2.855172 
1 1 1   11   31   12 o   99.951   1.3254  100.101   1.8726  100.215   3.8123   99.990   3.6803  100.003   1.9061   99.898   1.8420 0.1050949 2.650708 
1 1 1   11   31   13 o   45.622   1.3062   20.893   0.8404   21.777   1.6404   19.965   1.7234   46.617   1.7595   44.626   1.9309 1.991604 2.612332 
1 1 1   11   31   14 o   44.219   1.3954   19.608   0.8723   20.395   1.7633   18.837   1.7265   45.098   1.9550   43.340   1.9918 1.758480 2.790898 
1 1 1   11   31   15 o   56.643   1.2718   32.204   1.0130   32.769   1.9200   31.574   2.1443   57.179   1.6789   56.108   1.9108 1.071186 2.543652 
1 1 1   11   31   16 o   13.887   3.1414   1.5178   0.8193  -0.3809   1.6620   3.3638   1.6159   9.9393   4.3617   17.834   4.5220 -7.894372 6.282740 
1 1 1   11   31   17 o   18.312   2.5994   3.5660   0.6327   4.0735   1.0998   2.8785   1.4899   20.107   2.7348   16.517   4.4214 3.590282 5.198817 
1 1 1   11   31   18 f   39.203   1.4722   15.403   0.8142   16.933   1.7172   14.024   1.5483   41.048   2.0918   37.357   2.0723 3.690502 2.944441 
1 1 1   11   31   19 o   52.370   1.4507   27.201   1.0578   24.060   1.8678   31.304   2.4392   48.946   1.9080   55.793   2.1859 -6.846924 2.901478 
1 1 1   11   31   20 o   32.344   1.8438   10.587   0.8401   11.498   1.6650   9.6584   1.6957   33.769   2.4653   30.919   2.7423 2.850132 3.687536 
1 1 1   11   31   21 o   10.968   3.1149   0.4937   0.7331  -0.1382   1.2810   1.3394   1.7142   8.9554   3.8791   12.980   4.8747 -4.024198 6.229818 
1 1 1   11   31   22 o   15.571   3.4851   2.5003   0.8618   2.1320   1.6558   2.9000   1.7971   14.590   4.8512   16.551   5.0051 -1.960489 6.970277 
1 1 1   11   31   23 o   23.107   3.0563   6.0224   0.9142   7.7230   1.6128   3.7970   2.1105   27.543   2.9277   18.671   5.3657 8.872091 6.112521 
1 1 1   11   31   24 o   12.052   3.3774   0.9198   0.8090   0.5960   1.3240   1.4285   2.0797   10.400   4.1747   13.705   5.3103 -3.304638 6.754789 
1 1 1   11   31   25 o   41.395   1.9298   17.404   1.1219   16.153   2.0644   18.893   2.4576   39.816   2.5924   42.975   2.8593 -3.158913 3.859582 
1 1 1   11   31   26 o   30.508   2.5236   9.6662   1.0854   9.4710   2.0644   9.8826   2.2886   30.233   3.4141   30.783   3.7173 -0.5505180 5.047251 
1 1 1   11   31   27 o   18.450   3.6823   3.8529   1.0152   4.4175   1.8186   3.1396   2.2979   19.924   4.6452   16.977   5.7148 2.946827 7.364594 
1 1 1   11   31   28 o   37.336   1.6983   14.251   0.8936   13.953   1.6957   14.583   1.8893   36.961   2.2939   37.711   2.5050 -0.7491608 3.396617 
1 1 1   11   31   29 o   22.499   3.0444   5.6023   0.9453   4.6326   1.8739   6.5894   1.9077   20.158   4.7253   24.840   3.8400 -4.681725 6.088852 
1 1 1   11   31   30 o   35.763   2.4981   13.492   1.2426   12.942   2.2272   14.186   2.8109   35.140   3.1691   36.387   3.8625 -1.246918 4.996181 
1 1 1   11   31   31 o   13.015   3.7653   1.0015   1.0181   1.7725   1.3978  -1.0660   3.7478   12.876   4.4529   13.154   6.0731 -0.2774591 7.530616 
1 1 1   11   31   32 o   43.009   1.8565   19.337   1.1282   19.175   2.1995   19.507   2.3163   42.867   2.5656   43.151   2.6839 -0.2843742 3.712905 
1 1 1   11   31   33 o   20.585   3.8981   5.0765   1.0775   4.2424   1.6927   6.5372   2.9645   18.988   4.5167   22.182   6.3544 -3.193117 7.796140 
1 1 1   11   31   34 o   32.012   2.6633   11.356   1.1925   14.011   2.5590   9.0378   2.2333   35.654   3.5886   28.369   3.9362 7.284746 5.326510 
1 1 1   11   31   35 o   20.507   3.8094   5.5527   1.1280   6.0948   2.0828   4.9121   2.4607   22.150   4.8352   18.864   5.8878 3.286848 7.618767 
1 1 1   11   32    0 o  129.296   2.4378  168.220   4.4390  182.317   8.7583  153.732   9.0010  134.829   3.2479  123.764   3.6363 11.06550 4.875647 
1 1 1   11   32    1 o   44.841   2.2527   20.016   1.4096   21.741   3.1857   18.647   2.5283   46.551   3.4217   43.131   2.9309 3.420212 4.505382 
1 1 1   11   32    2 o   23.610   4.4786   5.8455   1.5416   6.8168   2.9153   4.7555   3.2717   25.485   5.8416   21.735   6.7901 3.749598 8.957107 
1 1 1   11   32    3 o  141.475   1.9671  209.738   3.2758  228.683   5.0289  174.336   9.3972  151.161   1.6634  131.790   3.5652 19.37114 3.934192 
1 1 1   11   32    4 o   97.666   1.7893  101.565   1.9599  112.116   2.9338   80.333   5.9044  105.853   1.3858   89.479   3.2993 16.37479 3.578534 
1 1 1   11   32    5 o   96.701   2.1280   93.309   2.2050   92.648   3.0966   94.943   7.6585   96.213   1.6092   97.190   3.9400 -0.9767227 4.255941 
1 1 1   11   32    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   32    7 o   47.107   1.6695   0.0000   0.0000  ?   ?    22.217   1.5729  ?   ?    47.107   1.6695      ?      ? 
1 1 1   11   32    8 o  100.407   1.8709  100.980   3.7571  100.980   3.7571  ?   ?   100.407   1.8709  ?   ?       ?      ? 
1 1 1   11   32    9 o   51.482   1.1304   26.580   0.8190   30.357   1.6773   22.975   1.6005   55.066   1.5230   47.899   1.6707 7.166382 2.260710 
1 1 1   11   32   10 o  116.066   1.5590  134.619   2.5511  146.571   5.4313  124.032   4.8107  120.903   2.2461  111.230   2.1625 9.672821 3.117962 
1 1 1   11   32   11 o  105.964   1.4258  112.385   2.1313  125.067   4.4483  100.718   4.0919  111.698   1.9912  100.231   2.0412 11.46709 2.851582 
1 1 1   11   32   12 o   44.508   1.2620   19.752   0.7890   18.358   1.4531   21.409   1.7265   42.804   1.6974   46.213   1.8679 -3.409828 2.523918 
1 1 1   11   32   13 o   90.249   1.3808   81.372   1.7564   89.914   3.7478   73.839   3.3055   94.687   1.9791   85.812   1.9260 8.874458 2.761552 
1 1 1   11   32   14 o   37.236   1.5426   13.826   0.8065   12.540   1.4776   15.372   1.7756   35.348   2.0901   39.124   2.2692 -3.776360 3.085107 
1 1 1   11   32   15 o   81.671   1.5070   66.994   1.7383   67.550   3.3853   66.407   3.5727   82.030   2.0635   81.313   2.1969 0.7177582 3.014023 
1 1 1   11   32   16 o   17.205   3.0721   3.1186   0.7493   2.6235   1.4285   3.6649   1.5759   15.802   4.3742   18.608   4.3148 -2.805853 6.144180 
1 1 1   11   32   17 o   39.514   1.6039   15.620   0.8904   14.426   1.6404   17.037   1.9476   37.881   2.1652   41.146   2.3667 -3.264736 3.207759 
1 1 1   11   32   18 o   51.405   1.4081   26.483   1.0196   25.344   1.9169   27.777   2.1780   50.236   1.9079   52.573   2.0715 -2.336273 2.816210 
1 1 1   11   32   19 o   21.832   2.9732   4.9802   0.8924   5.1395   1.6742   4.7985   1.9108   22.461   3.7271   21.204   4.6335 1.256668 5.946446 
1 1 1   11   32   20 o   12.127   3.4230   0.6569   0.9101  -0.2120   1.7480   1.6005   1.8985   10.386   4.5156   13.868   5.1456 -3.482181 6.845979 
1 1 1   11   32   21 o   32.930   2.0526   11.054   0.9456   8.9518   1.8463   13.262   1.9384   29.669   3.1114   36.190   2.6781 -6.521095 4.105293 
1 1 1   11   32   22 o   11.574   3.2009   0.8660   0.7645   0.4854   1.6742   1.1858   1.4070   11.210   4.6217   11.939   4.4297 -0.7293491 6.401713 
1 1 1   11   32   23 o   43.097   1.8353   19.154   1.0905   24.143   2.1934   14.220   2.1688   48.849   2.2451   37.344   2.9038 11.50475 3.670522 
1 1 1   11   32   24 o   21.581   2.9099   4.8654   0.8096   4.5128   1.3087   5.4374   2.1228   20.962   3.1215   22.199   4.9118 -1.236990 5.819707 
1 1 1   11   32   25 o   53.934   1.7702   29.753   1.3288   30.957   2.4484   28.324   2.9061   55.238   2.2162   52.630   2.7609 2.608818 3.540354 
1 1 1   11   32   26 o   31.766   2.2932   10.256   1.0104   8.7091   1.7572   12.349   2.3777   29.070   3.0223   34.462   3.4498 -5.391834 4.586456 
1 1 1   11   32   27 o   29.143   2.4112   8.7870   0.9853   7.3882   1.7971   10.485   2.1811   26.611   3.3767   31.675   3.4430 -5.063808 4.822459 
1 1 1   11   32   28 f   25.372   2.5138   6.7877   0.9010   7.2776   1.8493   6.3222   1.7572   26.278   3.5188   24.466   3.5910 1.811453 5.027671 
1 1 1   11   32   29 o   12.677   3.5511   1.1944   0.9623   0.5315   2.1412   1.7357   1.7480   12.006   5.1023   13.349   4.9405 -1.343647 7.102247 
1 1 1   11   32   30 o   18.893   3.9957   4.3213   1.1516   3.9475   2.2610   4.7094   2.3470   18.105   5.6424   19.682   5.6592 -1.576694 7.991479 
1 1 1   11   32   31 o   13.611   3.9985   1.3735   1.2637   1.1612   2.4146   1.6067   2.6511   13.138   5.4922   14.084   5.8128 -0.9468870 7.997073 
1 1 1   11   32   32 o   40.823   1.8892   17.520   1.0905   17.667   2.1688   17.372   2.1934   41.015   2.6439   40.631   2.6992 0.3847809 3.778370 
1 1 1   11   32   33 o   21.986   3.6235   5.8207   1.0419   5.2255   1.6742   6.8014   2.7587   21.289   4.0777   22.684   5.9909 -1.395350 7.246930 
1 1 1   11   32   34 o   17.129   3.8958   3.4262   1.1688   0.9431   2.0521   6.7123   2.7156   11.879   5.0192   22.378   5.9595 -10.49977 7.791533 
1 1 1   11   33    0 o   75.461   2.9431   57.175   3.1241   66.742   6.5771   48.519   5.9505   81.476   4.0362   69.445   4.2843 12.03149 5.886125 
1 1 1   11   33    1 o  201.289   3.3611  408.405   9.5462  411.537   18.432  405.040   19.802  202.152   4.5590  200.427   4.9400 1.724380 6.722157 
1 1 1   11   33    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   33    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   33    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   33    5 o   39.783   2.0060   16.753   0.7821   17.753   1.0783   14.113   2.8477   42.119   1.2800   37.448   3.8023 4.671429 4.011962 
1 1 1   11   33    6 o   69.111   1.8323   50.745   1.4244   55.763   2.1320   40.646   4.2916   74.639   1.4282   63.583   3.3748 11.05563 3.664551 
1 1 1   11   33    7 o  102.608   1.3595  105.439   1.9697  106.706   4.0858  104.260   3.8031  103.197   1.9796  102.019   1.8639 1.177971 2.719003 
1 1 1   11   33    8 o   44.289   1.1821   19.644   0.7403   19.581   1.4930   19.707   1.4684   44.217   1.6883   44.360   1.6551 -0.1432800 2.364229 
1 1 1   11   33    9 o   99.777   1.4401   99.808   2.0305   99.186   4.1441  100.405   3.9813   99.466   2.0832  100.087   1.9889 -0.6208038 2.880180 
1 1 1   11   33   10 o   36.494   1.3696   13.388   0.7037   12.512   1.4469   14.217   1.3701   35.323   2.0481   37.664   1.8188 -2.340881 2.739140 
1 1 1   11   33   11 o   11.819   2.9549   1.1817   0.6217   1.7203   1.3548   0.7250   1.1489   13.317   4.3880   10.320   3.9586 2.996760 5.909784 
1 1 1   11   33   12 o   70.899   1.3279   50.033   1.3225   56.875   2.9061   44.320   2.4269   75.309   1.9295   66.489   1.8250 8.820068 2.655847 
1 1 1   11   33   13 o   82.979   1.4438   68.583   1.6767   75.424   3.7509   63.053   3.0321   86.674   2.1638   79.283   1.9122 7.391846 2.887637 
1 1 1   11   33   14 o   48.785   1.3431   23.983   0.9208   21.071   1.8524   26.862   1.8309   45.817   2.0215   51.754   1.7689 -5.936794 2.686184 
1 1 1   11   33   15 o   62.781   1.3602   39.572   1.2073   40.630   2.4115   38.511   2.4177   63.625   1.8951   61.936   1.9517 1.688766 2.720413 
1 1 1   11   33   16 o   49.143   1.3249   24.138   0.9166   26.385   1.9784   22.198   1.7080   51.259   1.9298   47.027   1.8160 4.231434 2.649894 
1 1 1   11   33   17 f   50.679   1.4337   25.851   1.0131   26.284   1.8586   25.332   2.2272   51.170   1.8161   50.187   2.2189 0.9827576 2.867329 
1 1 1   11   33   18 o   35.158   1.9811   12.677   0.9630   14.641   1.8340   10.506   2.0275   38.116   2.4058   32.200   3.1483 5.916065 3.962277 
1 1 1   11   33   19 o   27.868   2.1269   7.9083   0.8313   7.2223   1.7295   8.5432   1.6005   26.668   3.2427   29.067   2.7532 -2.398481 4.253799 
1 1 1   11   33   20 o   15.774   3.6968   2.1835   1.0687   3.6372   1.7265  -0.1782   2.8047   18.382   4.6821   13.167   5.7222 5.214428 7.393652 
1 1 1   11   33   21 o   60.174   1.4848   36.523   1.2634   35.810   2.5252   37.236   2.5283   59.582   2.1191   60.766   2.0803 -1.183781 2.969557 
1 1 1   11   33   22 o   20.069   3.4998   4.4591   1.0019   5.4251   1.8831   3.3608   2.1412   22.474   4.3446   17.664   5.4881 4.810656 6.999634 
1 1 1   11   33   23 o   13.042   3.6532   1.1420   1.0059   1.3732   1.9323   0.8909   2.0982   13.283   5.1244   12.801   5.2081 0.4819384 7.306414 
1 1 1   11   33   24 o   15.042   3.8933   1.9603   0.9476   2.2579   1.3117   1.1858   3.4130   14.497   4.2511   15.587   6.5238 -1.089856 7.786700 
1 1 1   11   33   25 o   48.932   1.6916   24.351   1.1605   29.494   2.4607   19.759   2.1965   53.855   2.2845   44.009   2.4955 9.845737 3.383260 
1 1 1   11   33   26 f   20.639   3.0682   4.7140   0.8675   4.1503   1.7695   5.2562   1.7019   19.278   4.6388   22.000   4.0171 -2.722105 6.136375 
1 1 1   11   33   27 o   29.931   2.0887   9.2942   0.8830   9.5785   1.7388   9.0010   1.7940   30.430   2.8569   29.431   3.0479 0.9991474 4.177494 
1 1 1   11   33   28 o   32.842   2.2085   11.428   1.0030   12.985   1.9016   9.6891   2.1228   35.432   2.6834   30.252   3.5085 5.179993 4.417023 
1 1 1   11   33   29 o   10.092   3.4744  -2.0104   1.0709  -2.3071   1.5084  -1.2841   3.6925   7.0558   3.4204   13.129   6.0487 -6.072857 6.948863 
1 1 1   11   33   30 o   23.424   3.7250   6.4779   1.2033   4.7186   2.1627   8.6845   2.7126   19.739   5.3463   27.108   5.1883 -7.368504 7.449931 
1 1 1   11   33   31 o   11.263   3.5058  -0.1108   1.1222  -1.3824   2.3255   1.0752   2.1688   10.025   4.6877   12.501   5.2144 -2.476604 7.011681 
1 1 1   11   33   32 o   27.632   2.8248   8.4742   1.0975   9.8058   2.2794   7.2376   2.1166   29.843   3.8190   25.420   4.1633 4.422920 5.649567 
1 1 1   11   33   33 o   39.902   2.1181   16.995   1.1895   15.907   2.2180   18.254   2.5651   38.638   2.8702   41.166   3.1156 -2.527527 4.236126 
1 1 1   11   33   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   34    0 o   64.726   2.0698   42.038   1.8887   42.427   3.9690   41.684   3.6035   65.002   3.0530   64.451   2.7955 0.5505066 4.139522 
1 1 1   11   34    1 o   60.783   2.1880   37.103   1.8807   37.524   3.7939   36.689   3.7294   61.124   3.1035   60.441   3.0852 0.6828346 4.376031 
1 1 1   11   34    2 o   61.495   2.0570   38.056   1.7744   39.288   3.3454   36.664   3.7786   62.576   2.6731   60.414   3.1272 2.162300 4.113995 
1 1 1   11   34    3 f   36.715   2.6965   13.785   1.3684   16.868   2.7064   10.632   2.7679   40.964   3.3034   32.466   4.2628 8.498234 5.392962 
1 1 1   11   34    4 o   65.285   1.4975   44.343   1.1066   47.174   1.6404   38.474   3.4007   68.659   1.1946   61.911   2.7464 6.747517 2.995008 
1 1 1   11   34    5 o   18.017   2.6641   3.6925   0.4992   4.1994   0.6912   2.3747   1.7971   20.477   1.6877   15.556   5.0539 4.920983 5.328287 
1 1 1   11   34    6 o   40.251   2.1776   16.385   0.8083   16.481   1.0691   16.088   3.3147   40.578   1.3173   39.924   4.1512 0.6539116 4.355217 
1 1 1   11   34    7 o   95.979   1.3944   92.398   1.8908   88.188   3.8001   96.568   3.7632   93.796   2.0257   98.163   1.9168 -4.367859 2.788846 
1 1 1   11   34    8 o  109.716   2.1322  120.736   4.6787  120.736   4.6787  ?   ?   109.716   2.1322  ?   ?       ?      ? 
1 1 1   11   34    9 o   49.644   1.1618   24.702   0.8148   23.083   1.6128   26.355   1.6466   47.997   1.6801   51.290   1.6052 -3.293213 2.323646 
1 1 1   11   34   10 o   49.614   1.3739   24.657   0.9512   31.165   2.0367   18.954   1.7848   55.758   1.8264   43.469   2.0530 12.28851 2.747819 
1 1 1   11   34   11 o   27.617   1.7730   7.9487   0.6572   5.5572   1.3855   10.107   1.2503   23.492   2.9488   31.742   1.9695 -8.249945 3.546032 
1 1 1   11   34   12 o   34.140   1.4961   11.736   0.7148   9.4187   1.3793   14.229   1.4838   30.622   2.2522   37.658   1.9701 -7.036030 2.992249 
1 1 1   11   34   13 o   14.131   2.9166   2.0629   0.6264   2.4299   1.2042   1.6650   1.3056   15.193   3.9333   13.069   4.3077 2.124022 5.833256 
1 1 1   11   34   14 o   10.979   3.1240   0.2372   0.8056  -1.0414   1.7172   1.3670   1.5176   9.2554   4.2121   12.702   4.6148 -3.446571 6.248075 
1 1 1   11   34   15 o   91.946   1.5388   85.814   1.9526   92.191   3.5635   78.084   4.3192   95.828   1.8593   88.064   2.4523 7.763359 3.077500 
1 1 1   11   34   16 f   17.777   3.0386   3.3602   0.7596   3.8738   1.5206   2.8477   1.5176   19.138   4.0922   16.416   4.4929 2.721577 6.077202 
1 1 1   11   34   17 o   25.649   2.1295   6.6741   0.7695   5.9996   1.5360   7.3513   1.5421   24.332   3.1564   26.966   2.8595 -2.633745 4.259004 
1 1 1   11   34   18 o   24.729   2.6848   6.3277   0.9065   4.9643   1.7172   7.8520   1.9200   21.679   4.1097   27.779   3.4559 -6.099703 5.369592 
1 1 1   11   34   19 o   14.800   3.3273   2.2021   0.8080   1.4162   1.8155   2.8324   1.4561   13.313   5.0135   16.287   4.3760 -2.974200 6.654607 
1 1 1   11   34   20 o   26.076   2.5106   6.9136   0.9183   6.2699   1.6742   7.6954   2.0337   24.770   3.3795   27.381   3.7136 -2.610765 5.021200 
1 1 1   11   34   21 o   49.276   1.6785   24.587   1.1696   24.453   2.3255   24.723   2.3531   49.142   2.3661   49.409   2.3813 -0.2669449 3.356920 
1 1 1   11   34   22 o   19.075   3.3595   4.0051   0.9097   3.3731   1.8586   4.6111   1.7818   17.556   5.0321   20.593   4.4523 -3.036531 6.718986 
1 1 1   11   34   23 o   35.677   2.0812   13.029   1.0429   15.443   2.1903   10.835   1.9907   38.865   2.8179   32.489   3.0636 6.375439 4.162466 
1 1 1   11   34   24 o   30.045   2.4436   9.2669   0.9800   8.8535   1.6220   9.8980   2.4760   29.405   2.7581   30.685   4.0346 -1.279991 4.887219 
1 1 1   11   34   25 o   41.697   1.9171   17.909   1.0947   18.395   1.9323   17.274   2.5252   42.508   2.2729   40.887   3.0880 1.621185 3.834290 
1 1 1   11   34   26 o   27.300   2.4174   7.8204   0.9290   7.4250   1.9231   8.1899   1.7971   26.557   3.6207   28.044   3.2041 -1.487373 4.834838 
1 1 1   11   34   27 o   25.413   3.0983   7.1877   1.0674   5.6617   2.1535   8.6876   2.1166   22.223   4.9706   28.602   3.7000 -6.379259 6.196577 
1 1 1   11   34   28 o   13.641   3.5271   0.7677   1.1074  -2.4299   2.2764   3.7970   2.1565   9.2785   4.4288   18.003   5.4906 -8.724089 7.054109 
1 1 1   11   34   29 o   16.035   3.9103   2.7146   1.0826   1.2073   1.8432   4.8599   2.6235   12.347   4.9383   19.723   6.0642 -7.375856 7.820524 
1 1 1   11   34   30 o   15.405   3.9858   2.3649   1.2076   0.5100   2.2579   4.4974   2.5958   11.973   5.1676   18.838   6.0698 -6.864688 7.971660 
1 1 1   11   34   31 o   10.647   3.6042  -2.1511   1.3810  -1.0414   2.0675  -4.3837   4.1595   9.7005   4.4909   11.593   5.6385 -1.892010 7.208392 
1 1 1   11   34   32 o   48.987   2.1621   25.830   1.4367   26.349   2.4975   25.129   3.3823   50.128   2.4911   47.845   3.5346 2.283337 4.324264 
1 1 1   11   34   33 o   25.277   2.9322   7.3755   1.0222   7.9288   2.0459   6.8229   2.0429   26.552   3.8527   24.003   4.4213 2.549875 5.864385 
1 1 1   11   35    0 o   68.759   2.2981   47.110   2.1895   51.232   5.0780   43.985   3.8492   71.342   3.5589   66.176   2.9083 5.166046 4.596128 
1 1 1   11   35    1 o  144.317   3.0735  209.891   6.2605  225.150   13.160  196.046   11.941  149.289   4.4077  139.345   4.2846 9.943939 6.147023 
1 1 1   11   35    2 o   55.406   2.2897   30.881   1.7881   27.230   3.4806   34.738   3.6772   52.027   3.3450   58.785   3.1277 -6.758392 4.579428 
1 1 1   11   35    3 o   67.956   2.3631   46.284   2.2433   58.346   4.8568   35.930   4.1687   76.171   3.1881   59.741   3.4890 16.43010 4.726228 
1 1 1   11   35    4 o   32.589   2.9786   13.946   0.6539   16.067   0.8448   6.6816   2.8938   40.070   1.0542   25.109   5.8632 14.96135 5.957189 
1 1 1   11   35    5 o   38.291   2.5460   18.361   0.8181   21.983   1.1336   8.9672   2.9399   46.865   1.2094   29.718   4.9464 17.14695 5.092072 
1 1 1   11   35    6 o  109.026   2.0785  125.480   2.6408  137.426   4.0366  102.878   7.6370  117.111   1.7234  100.940   3.7829 16.17057 4.156999 
1 1 1   11   35    7 o   75.891   1.9121   59.474   1.6301   62.119   2.3900   53.800   5.1272   78.751   1.5174   73.030   3.5103 5.721336 3.824263 
1 1 1   11   35    8 o   41.082   1.1636   16.907   0.6757   17.747   1.3732   16.094   1.3302   42.086   1.6314   40.077   1.6595 2.008934 2.327108 
1 1 1   11   35    9 o   52.187   1.1380   27.249   0.8329   32.963   1.7664   22.152   1.5759   57.360   1.5398   47.014   1.6760 10.34538 2.275929 
1 1 1   11   35   10 o   32.227   1.4592   10.253   0.6534   13.455   1.4991   7.7783   1.1581   36.616   2.0471   27.838   2.0801 8.777870 2.918482 
1 1 1   11   35   11 o   29.197   1.7376   8.5506   0.7137   8.9272   1.5360   8.2237   1.3332   29.789   2.5782   28.606   2.3303 1.182043 3.475254 
1 1 1   11   35   12 o   38.878   1.4190   15.163   0.7794   15.658   1.6128   14.700   1.5084   39.489   2.0421   38.267   1.9708 1.222347 2.837994 
1 1 1   11   35   13 o   49.559   1.2998   24.922   0.8967   28.520   1.7326   21.062   1.8586   53.328   1.6245   45.791   2.0294 7.537506 2.599502 
1 1 1   11   35   14 o   70.577   1.4810   49.643   1.4672   57.993   3.2348   42.713   2.6849   75.957   2.1294   65.198   2.0591 10.75927 2.962095 
1 1 1   11   35   15 o   42.582   1.5515   18.500   0.9118   20.871   1.7050   15.775   1.9599   45.590   1.8699   39.573   2.4764 6.017044 3.103028 
1 1 1   11   35   16 o   19.350   2.8377   3.9691   0.7509   3.6403   1.5237   4.2885   1.4807   18.503   4.2109   20.197   3.8051 -1.694134 5.675424 
1 1 1   11   35   17 f   24.787   2.4205   6.2142   0.8362   4.7186   1.5391   7.9933   1.8309   21.520   3.5759   28.053   3.2633 -6.532707 4.841078 
1 1 1   11   35   18 o   16.165   3.1087   2.7363   0.7623   3.9690   1.5852   1.5944   1.4684   19.275   4.2272   13.054   4.5592 6.221319 6.217419 
1 1 1   11   35   19 o   34.182   1.9971   11.896   0.9580   12.408   1.8186   11.326   2.0244   35.000   2.5980   33.363   3.0339 1.636879 3.994295 
1 1 1   11   35   20 o   45.448   1.6832   20.876   1.0767   21.593   2.3040   20.248   2.0214   46.151   2.4962   44.745   2.2588 1.405819 3.366426 
1 1 1   11   35   21 o   27.832   2.7919   8.0060   1.0923   7.3943   2.0183   8.7275   2.3808   26.723   3.7763   28.940   4.1133 -2.217228 5.583884 
1 1 1   11   35   22 o   12.642   3.6061   0.8185   1.0174  -0.0215   2.0091   1.6804   2.0613   11.228   4.8607   14.055   5.3281 -2.827638 7.212127 
1 1 1   11   35   23 o   19.236   3.7381   4.1624   1.0551   4.6326   1.9784   3.6250   2.2610   20.404   4.9019   18.067   5.6448 2.336960 7.476106 
1 1 1   11   35   24 o   32.417   2.1728   11.021   0.9623   14.684   1.9814   7.5633   1.8708   37.881   2.6153   26.954   3.4705 10.92714 4.345586 
1 1 1   11   35   25 o   9.8402   3.2783  -2.6000   1.2089  -0.7035   1.9907  -5.5327   3.0781   10.197   4.6022   9.4832   4.6699 0.7140007 6.556528 
1 1 1   11   35   26 o   16.945   3.7737   3.2475   1.0281   3.8062   1.7971   2.5006   2.4023   18.262   4.8411   15.628   5.7902 2.633645 7.547384 
1 1 1   11   35   27 o   17.205   4.0558   3.4155   1.1499   3.2686   2.1289   3.5881   2.5006   16.850   5.5007   17.561   5.9616 -0.7111397 8.111648 
1 1 1   11   35   28 o   13.202   3.6557   0.9655   1.0675  -0.8663   1.9292   3.2348   2.3900   9.6971   4.4277   16.707   5.8184 -7.009860 7.311458 
1 1 1   11   35   29 o   8.7152   2.9159  -1.9835   0.9547  -0.6175   1.5329  -4.2394   2.5313   8.7768   3.9904   8.6535   4.2528 0.1232996 5.831768 
1 1 1   11   35   30 o   19.254   3.7152   4.6294   1.1290   2.5037   2.3163   6.6509   2.2026   14.888   5.6468   23.619   4.8295 -8.731194 7.430381 
1 1 1   11   35   31 o   14.708   3.6126   0.2036   1.2176  -4.4421   2.1289   6.4113   2.8447   7.4558   3.7039   21.960   6.2037 -14.50423 7.225266 
1 1 1   11   35   32 o   13.146   3.9788   1.1341   1.3240   0.2519   2.5129   2.1166   2.7986   11.835   5.2614   14.458   5.9699 -2.622719 7.957521 
1 1 1   11   36    0 o   84.403   2.3750   71.675   2.8123   70.656   5.2193   72.865   6.0979   83.796   3.1143   85.010   3.5866 -1.213821 4.749986 
1 1 1   11   36    1 o   64.277   2.2981   41.228   2.0455   38.538   3.5912   44.787   4.7524   61.909   2.9004   66.646   3.5654 -4.737007 4.596119 
1 1 1   11   36    2 o   18.713   4.5005   3.3302   1.4284   2.7986   2.7648   3.8984   2.9553   17.631   6.2463   19.795   6.4810 -2.163509 9.001054 
1 1 1   11   36    3 o   13.821   4.0621   0.4288   1.3196  -0.2980   2.5866   1.1858   2.6941   12.715   5.5100   14.927   5.9703 -2.212026 8.124285 
1 1 1   11   36    4 o   59.782   1.5809   38.509   1.0181   42.633   1.4930   29.666   3.2010   65.264   1.1438   54.300   2.9476 10.96420 3.161707 
1 1 1   11   36    5 o   10.568   3.3446  -0.2109   0.7505  -0.0737   1.0199  -0.5929   2.8416   8.1182   3.4879   13.017   5.7078 -4.898849 6.689147 
1 1 1   11   36    6 o   20.959   3.3402   5.2186   0.6988   6.0795   0.9155   2.4422   2.9522   24.625   1.8588   17.293   6.4165 7.331778 6.680299 
1 1 1   11   36    7 o   26.895   2.6660   8.4315   0.7007   9.8580   1.0230   5.3299   2.2241   31.364   1.6308   22.426   5.0764 8.938871 5.331938 
1 1 1   11   36    8 o   13.024   3.8183   0.4667   1.0243  -0.1874   1.5667   1.7019   2.9583   9.9125   4.2918   16.135   6.3166 -6.222081 7.636644 
1 1 1   11   36    9 o   50.156   1.2416   25.183   0.8789   24.063   1.6773   26.416   1.8463   48.989   1.7119   51.322   1.7987 -2.332497 2.483144 
1 1 1   11   36   10 f   30.770   1.5601   9.5469   0.6701   7.4527   1.2872   11.821   1.3978   27.227   2.3638   34.314   2.0367 -7.086826 3.120207 
1 1 1   11   36   11 o   15.878   2.6345   2.5394   0.6325   1.0936   1.1704   4.2394   1.3763   11.285   4.0574   20.470   3.3616 -9.184828 5.269087 
1 1 1   11   36   12 o   83.035   1.4121   69.223   1.6573   72.951   3.3915   65.661   3.2410   85.222   1.9898   80.849   2.0043 4.372696 2.824298 
1 1 1   11   36   13 o   65.056   1.3141   42.360   1.2057   46.375   2.5559   38.775   2.2825   67.962   1.8804   62.150   1.8363 5.812157 2.628282 
1 1 1   11   36   14 o   66.956   1.3531   45.018   1.2774   45.380   2.6819   44.688   2.4392   67.199   1.9954   66.712   1.8281 0.4875031 2.706271 
1 1 1   11   36   15 o   32.155   1.8332   10.260   0.8198   8.6876   1.4377   12.346   1.9077   29.353   2.4490   34.958   2.7286 -5.604521 3.666432 
1 1 1   11   36   16 o   62.523   1.5238   39.404   1.3290   39.816   2.4361   38.910   2.9245   62.924   1.9357   62.121   2.3539 0.8028793 3.047601 
1 1 1   11   36   17 o   23.519   2.8733   5.7175   0.9310   4.9828   1.7019   6.6048   2.0552   21.690   4.0732   25.348   4.0538 -3.658007 5.746655 
1 1 1   11   36   18 o   13.966   3.2570   1.9458   0.7512   1.6312   1.6497   2.2088   1.3793   13.420   4.8178   14.513   4.3841 -1.093197 6.513924 
1 1 1   11   36   19 o   30.795   2.1571   9.6640   0.9298   7.6861   1.7541   11.895   1.9784   27.416   3.1991   34.174   2.8945 -6.758299 4.314190 
1 1 1   11   36   20 o   38.006   1.9003   14.708   1.0104   11.680   1.9231   18.060   2.1289   33.842   2.8412   42.169   2.5242 -8.326912 3.800581 
1 1 1   11   36   21 f   52.556   1.5342   28.069   1.1327   26.570   2.3747   29.436   2.1658   51.161   2.3208   53.951   2.0072 -2.790089 3.068342 
1 1 1   11   36   22 o   17.139   3.8565   3.1897   1.0578   2.6788   2.0705   3.7233   2.1627   15.992   5.4248   18.286   5.4828 -2.293745 7.712910 
1 1 1   11   36   23 o   16.840   3.7188   3.1222   0.9873   3.4283   1.8186   2.7587   2.1596   17.529   4.9629   16.150   5.5398 1.379160 7.437687 
1 1 1   11   36   24 o   14.501   3.7577   1.5825   1.0672   2.8232   1.5514  -1.1520   3.4191   15.955   4.6054   13.047   5.9391 2.908476 7.515460 
1 1 1   11   36   25 o   28.963   2.5650   8.8756   1.0282   11.634   2.1934   6.4420   1.9354   33.346   3.2889   24.580   3.9369 8.766083 5.129914 
1 1 1   11   36   26 o   29.938   2.8723   9.9591   1.1023   10.989   1.9108   8.5555   2.6051   32.481   2.9414   27.396   4.9345 5.084778 5.744664 
1 1 1   11   36   27 o   12.044   3.5566   0.4282   1.0559   1.5237   1.7326  -1.2810   2.7034   12.864   4.8824   11.224   5.1728 1.640544 7.113108 
1 1 1   11   36   28 o   17.702   4.1806   3.4181   1.4559   5.6740   2.4023  -0.0522   3.6956   21.552   5.5429   13.852   6.2600 7.700490 8.361296 
1 1 1   11   36   29 o   12.063   3.5745  -0.4908   1.2059   2.0275   1.7541  -6.0303   3.8584   13.675   4.9621   10.450   5.1465 3.225294 7.149041 
1 1 1   11   36   30 o   14.228   4.0107   1.8771   1.2121   0.8663   2.1873   3.1334   2.7187   12.230   5.1754   16.227   6.1285 -3.997175 8.021375 
1 1 1   11   36   31 f   14.905   4.1160   2.2408   1.3621   3.6895   2.3777   0.2980   3.1887   16.879   5.8105   12.932   5.8311 3.947102 8.231916 
1 1 1   11   36   32 o   14.961   4.1445   2.6818   1.2829   2.9798   2.4146   2.3439   2.7371   15.381   5.7838   14.540   5.9375 0.8416100 8.288951 
1 1 1   11   37    0 o   72.552   2.6704   53.199   2.7379   52.516   5.5726   53.858   5.3821   72.076   3.8658   73.027   3.6850 -0.9513931 5.340750 
1 1 1   11   37    1 o   52.918   2.4036   27.972   1.7793   25.077   3.2010   31.596   4.0059   49.888   3.2082   55.947   3.5801 -6.058613 4.807234 
1 1 1   11   37    2 o   47.760   2.4586   22.920   1.6535   24.975   3.5604   21.138   3.0874   49.738   3.5792   45.782   3.3718 3.955341 4.917282 
1 1 1   11   37    3 o   14.368   4.1398   0.3089   1.3840  -1.5084   2.5528   2.4607   3.0228   11.312   5.1449   17.423   6.4872 -6.110573 8.279696 
1 1 1   11   37    4 o   54.574   2.0787   29.577   1.0904   29.153   1.4561   30.840   4.3407   53.954   1.3494   55.193   3.9323 -1.238815 4.157388 
1 1 1   11   37    5 o   15.345   2.7329   2.5431   0.5798   3.8922   0.7311  -2.6266   2.8017   19.700   1.8556   10.989   5.1412 8.711185 5.465796 
1 1 1   11   37    6 o   33.967   2.4963   12.435   0.7860   13.228   1.0629   10.184   3.0167   36.336   1.4626   31.599   4.7735 4.737837 4.992529 
1 1 1   11   37    7 o   51.009   2.0000   27.047   1.0853   28.232   1.5452   24.250   3.6465   53.082   1.4555   48.936   3.7257 4.145947 3.999928 
1 1 1   11   37    8 o   11.220   3.3009   0.3268   0.7188   0.9308   0.9615  -1.4623   2.8477   10.341   3.6816   12.098   5.4800 -1.757136 6.601822 
1 1 1   11   37    9 o   34.376   2.3463   12.728   0.8684   13.941   1.2687   10.098   2.7525   37.282   1.7015   31.470   4.3732 5.812078 4.692593 
1 1 1   11   37   10 o   34.239   1.5694   11.689   0.7532   10.485   1.3670   13.167   1.6773   32.300   2.1161   36.179   2.3181 -3.878227 3.138731 
1 1 1   11   37   11 o   59.327   1.2891   35.368   1.0788   36.357   2.0951   34.317   2.2241   60.193   1.7403   58.460   1.9023 1.732540 2.578236 
1 1 1   11   37   12 o   42.111   1.4651   17.774   0.8656   17.179   1.5974   18.478   1.8893   41.357   1.9313   42.865   2.2038 -1.507614 2.930260 
1 1 1   11   37   13 o   34.776   1.6448   12.179   0.8084   12.205   1.5852   12.153   1.6497   34.819   2.2763   34.734   2.3747 0.8484268E-01 3.289510 
1 1 1   11   37   14 o   55.413   1.4277   31.021   1.1102   33.230   2.1320   28.622   2.3163   57.505   1.8537   53.321   2.1720 4.184059 2.855496 
1 1 1   11   37   15 o   29.484   1.9664   8.7996   0.8194   8.5064   1.6466   9.0900   1.6312   28.988   2.8401   29.981   2.7204 -0.9930687 3.932841 
1 1 1   11   37   16 o   38.994   1.7266   15.137   0.9394   12.647   1.6681   18.346   2.1504   35.392   2.3566   42.596   2.5242 -7.204021 3.453230 
1 1 1   11   37   17 o   54.107   1.4572   29.499   1.1027   29.319   2.0275   29.712   2.4177   53.964   1.8786   54.250   2.2283 -0.2860413 2.914500 
1 1 1   11   37   18 o   10.456   3.3661  -0.6678   0.9196  -0.2826   1.3394  -1.5114   2.9338   8.8839   3.9069   12.029   5.4826 -3.144897 6.732260 
1 1 1   11   37   19 o   31.013   2.1584   9.8124   0.9428   8.5248   1.7910   11.244   1.9907   28.858   3.1030   33.167   3.0010 -4.308567 4.316789 
1 1 1   11   37   20 f   37.726   1.7687   14.564   0.9347   15.839   1.7971   13.182   1.9476   39.513   2.2741   35.939   2.7097 3.574142 3.537459 
1 1 1   11   37   21 o   19.830   3.5407   4.4174   1.0190   5.6340   1.9599   3.0996   2.1228   22.735   4.4697   16.926   5.4924 5.808958 7.081343 
1 1 1   11   37   22 o   30.450   2.2471   9.2681   0.9360   12.085   2.3316   7.3789   1.5636   34.111   3.4178   26.789   2.9184 7.321451 4.494255 
1 1 1   11   37   23 o   32.021   3.0055   11.804   1.1740   15.885   2.1627   6.9581   2.5682   39.316   2.7504   24.725   5.3450 14.59119 6.011092 
1 1 1   11   37   24 o   14.029   3.4128   1.9542   0.8492   2.6051   1.4008   0.9523   2.1565   15.305   4.3629   12.752   5.2493 2.553575 6.825688 
1 1 1   11   37   25 o   36.160   2.3711   13.774   1.2110   14.319   2.3992   13.219   2.4453   36.938   3.2476   35.382   3.4556 1.556850 4.742174 
1 1 1   11   37   26 o   18.850   3.7325   4.1622   1.0337   4.2977   1.9476   4.0090   2.2026   19.253   5.0105   18.447   5.5336 0.8056374 7.464912 
1 1 1   11   37   27 o   17.769   3.8806   3.5032   1.1158   1.4868   1.9139   6.3222   2.6757   12.944   5.0779   22.594   5.8695 -9.649208 7.761165 
1 1 1   11   37   28 o   12.415   3.8019   0.5784   1.1708   0.0092   1.9692   1.4131   2.8877   10.727   4.7267   14.103   5.9562 -3.376273 7.603820 
1 1 1   11   37   29 f   17.942   3.2146   2.7927   0.9700  -0.7158   1.5176   9.0071   2.6880   8.5351   3.9095   27.349   5.1040 -18.81386 6.429264 
1 1 1   11   37   30 o   18.230   4.3538   4.4441   1.3487   5.0196   2.5774   3.8123   2.8293   19.396   6.0202   17.064   6.2912 2.331564 8.707587 
1 1 1   11   37   31 o   13.756   4.2444   1.3505   1.4501   1.3855   2.2518   1.2872   4.0735   12.832   5.3302   14.680   6.6067 -1.848319 8.488734 
1 1 1   11   38    0 o   91.839   2.5089   84.191   3.1917   94.535   7.4650   76.465   5.5757   96.614   3.8633   87.063   3.2021 9.550758 5.017797 
1 1 1   11   38    1 o   24.703   4.1174   6.5723   1.4438   4.4913   2.8938   8.6446   2.8815   20.765   6.3658   28.642   5.2239 -7.877886 8.234797 
1 1 1   11   38    2 o   15.143   3.7957   1.6013   1.1153   3.0935   1.7480  -1.0291   3.0812   17.179   4.8661   13.108   5.8266 4.071430 7.591334 
1 1 1   11   38    3 o   70.640   2.4851   49.987   2.4482   55.407   5.5695   45.736   4.3684   73.968   3.7648   67.312   3.2449 6.656036 4.970221 
1 1 1   11   38    4 o   33.360   3.7079   11.788   1.6527   13.729   3.1150   9.5938   3.5205   36.751   4.2380   29.969   6.0855 6.782272 7.415772 
1 1 1   11   38    5 o   22.260   3.4609   5.4481   0.6150   5.7139   0.7619   4.3346   3.1918   23.875   1.5955   20.645   6.7353 3.230284 6.921745 
1 1 1   11   38    6 o   75.209   1.7395   60.598   1.5662   69.504   2.4914   45.521   4.2179   83.277   1.4958   67.142   3.1410 16.13480 3.478994 
1 1 1   11   38    7 o   46.990   2.1489   22.274   0.9920   22.254   1.3425   22.333   3.8001   47.124   1.4244   46.857   4.0550 0.2671051 4.297898 
1 1 1   11   38    8 o   43.151   2.1131   17.395   0.9626   15.636   1.3087   22.287   3.6403   39.483   1.6573   46.818   3.8877 -7.335407 4.226211 
1 1 1   11   38    9 o   26.600   3.5855   8.6593   0.8552   9.8949   1.1428   4.9859   3.3976   31.397   1.8199   21.803   6.9361 9.593716 7.170922 
1 1 1   11   38   10 o   35.028   2.8627   12.916   0.9077   13.314   1.2042   11.698   3.6864   36.431   1.6527   33.625   5.4816 2.806019 5.725358 
1 1 1   11   38   11 o   78.287   1.4406   61.370   1.5876   57.351   2.9614   66.014   3.4222   75.550   1.9599   81.024   2.1118 -5.474373 2.881152 
1 1 1   11   38   12 f   95.953   1.5112   92.655   2.0496   96.955   4.1380   88.434   4.0612   98.168   2.1076   93.738   2.1662 4.429329 3.022345 
1 1 1   11   38   13 o   23.150   2.3738   5.4433   0.7757   4.9490   1.5053   5.9689   1.6005   22.060   3.4118   24.239   3.3015 -2.179560 4.747631 
1 1 1   11   38   14 o   15.209   3.5307   2.2897   0.8970   1.6067   1.9323   2.8815   1.6742   13.926   5.1863   16.491   4.7921 -2.565308 7.061360 
1 1 1   11   38   15 o   44.103   1.5669   19.549   0.9720   18.420   1.8063   20.865   2.1043   42.746   2.1128   45.459   2.3145 -2.712727 3.133860 
1 1 1   11   38   16 o   10.652   3.1798   0.2011   0.8222   0.2703   1.6128   0.1290   1.6773   10.674   4.4769   10.631   4.5169 0.4317856E-01 6.359660 
1 1 1   11   38   17 o   14.548   3.5495   1.4661   1.0196   3.1365   1.5114  -1.9968   3.1334   17.023   4.4062   12.073   5.5661 4.950106 7.099029 
1 1 1   11   38   18 o   25.797   2.3501   6.9093   0.8401   7.6278   1.5729   6.0856   1.8033   27.339   2.8766   24.256   3.7171 3.082592 4.700200 
1 1 1   11   38   19 o   16.310   3.4695   2.8568   0.8512   2.5436   1.5084   3.2625   1.9538   15.359   4.5735   17.260   5.2185 -1.901032 6.939009 
1 1 1   11   38   20 o   28.894   2.6614   8.7078   1.0479   8.7613   1.8217   8.6354   2.4668   29.180   3.1214   28.607   4.3115 0.5733376 5.322842 
1 1 1   11   38   21 o   43.099   1.7614   19.026   1.0468   19.541   1.8739   18.374   2.3716   43.877   2.1354   42.321   2.8019 1.555958 3.522863 
1 1 1   11   38   22 o   34.496   2.4366   12.882   1.1176   16.749   2.1412   8.6600   2.3378   40.416   2.6489   28.577   4.0904 11.83908 4.873183 
1 1 1   11   38   23 o   17.781   3.9596   3.6158   1.1212   4.0980   2.1811   3.1058   2.3071   18.817   5.4702   16.744   5.7263 2.073402 7.919167 
1 1 1   11   38   24 o   31.167   2.3895   9.8890   1.0205   7.7414   1.7111   13.062   2.5283   27.217   3.1435   35.118   3.5996 -7.901655 4.779014 
1 1 1   11   38   25 o   42.103   2.2210   18.588   1.3113   19.092   2.4699   18.017   2.7955   42.862   2.8812   41.344   3.3808 1.517574 4.441978 
1 1 1   11   38   26 o   13.914   3.9272   1.2412   1.1892   2.4084   1.7265  -1.3425   3.8216   14.675   4.9536   13.153   6.0954 1.522225 7.854458 
1 1 1   11   38   27 o   13.555   4.1366   0.8516   1.2874   1.5237   1.8002  -0.8356   4.5189   12.787   4.9435   14.322   6.6340 -1.535229 8.273277 
1 1 1   11   38   28 o   13.075   3.7007   0.8301   1.0538  -1.1459   1.7172   3.9690   2.7279   8.6408   4.0357   17.510   6.2044 -8.868952 7.401438 
1 1 1   11   38   29 o   19.768   3.6982   4.6053   1.1495   1.6835   2.0152   8.4849   2.6757   13.178   5.1980   26.358   5.2619 -13.18036 7.396412 
1 1 1   11   38   30 o   13.907   3.9722   1.5069   1.2700  -0.4485   2.3316   3.8461   2.7894   10.772   4.9038   17.043   6.2502 -6.270595 7.944320 
1 1 1   11   38   31 o   14.903   3.8300   2.6678   1.1177   3.6495   1.9323   1.3210   2.6511   16.775   5.2138   13.031   5.6116 3.744140 7.659913 
1 1 1   11   39    0 o   22.509   4.4719   5.3982   1.5022   6.5526   3.0106   4.2486   2.9983   24.676   6.1218   20.342   6.5203 4.334822 8.943725 
1 1 1   11   39    1 o   66.975   2.6058   45.117   2.4477   54.442   5.3576   37.273   4.5066   73.307   3.6542   60.642   3.7157 12.66433 5.211518 
1 1 1   11   39    2 o   49.784   2.5849   24.633   1.7563   28.361   4.3162   22.075   2.9614   52.816   4.0860   46.751   3.1672 6.065502 5.169780 
1 1 1   11   39    3 o   28.449   3.8954   8.5218   1.4964   7.5356   2.7034   9.7444   3.3515   26.646   5.2599   30.252   5.7471 -3.605433 7.790707 
1 1 1   11   39    4 o   21.648   4.5678   4.9677   1.5012   5.2562   2.7587   4.6234   3.2932   22.133   6.0576   21.162   6.8385 0.9717331 9.135631 
1 1 1   11   39    5 o   29.878   2.5287   7.3115   0.6297   6.0887   0.7741   12.644   3.3761   24.642   1.5708   35.114   4.8074 -10.47238 5.057477 
1 1 1   11   39    6 o   30.494   3.4580   10.793   0.7838   11.566   0.9984   7.9688   3.6465   33.967   1.4696   27.021   6.7581 6.946577 6.916056 
1 1 1   11   39    7 f   20.259   3.7940   3.4566   0.7230   2.7832   0.9032   6.1594   3.6250   16.613   2.7183   23.905   7.0843 -7.291769 7.587903 
1 1 1   11   39    8 o   55.799   2.1124   31.287   1.2032   31.082   1.6527   31.835   4.4237   55.681   1.4841   55.918   3.9555 -0.2372017 4.224774 
1 1 1   11   39    9 o   32.237   3.2762   11.402   0.9634   12.027   1.3117   9.6737   3.6280   34.603   1.8954   29.871   6.2723 4.731375 6.552461 
1 1 1   11   39   10 o   71.327   2.0276   50.098   1.6320   47.960   2.3347   55.062   5.4221   69.120   1.6889   73.533   3.6868 -4.412613 4.055252 
1 1 1   11   39   11 o   38.800   2.7281   14.152   1.1960   12.260   1.6742   18.884   4.1871   34.871   2.4006   42.728   4.8998 -7.856487 5.456244 
1 1 1   11   39   12 o   13.834   3.0859   1.9110   0.6967   2.5467   1.3517   1.2349   1.4377   15.496   4.2399   12.173   4.4849 3.322560 6.171844 
1 1 1   11   39   13 o   35.213   1.7166   12.521   0.8544   12.405   1.6742   12.641   1.7449   35.052   2.3882   35.374   2.4664 -0.3214340 3.433135 
1 1 1   11   39   14 o   18.480   3.1334   3.6755   0.8091   3.6803   1.6558   3.6710   1.5821   18.478   4.5131   18.482   4.3478 -0.3961563E-02 6.266726 
1 1 1   11   39   15 o   21.999   2.8098   5.1169   0.8470   4.2885   1.7111   5.9290   1.6773   19.947   4.4068   24.051   3.4870 -4.103914 5.619538 
1 1 1   11   39   16 f   40.322   1.5730   16.422   0.8950   15.876   1.7080   17.022   1.8801   39.634   2.1548   41.011   2.2922 -1.376900 3.145940 
1 1 1   11   39   17 o   15.794   3.6797   2.1593   1.1022   3.8861   1.7449  -0.8018   2.9921   18.839   4.6526   12.748   5.7020 6.091187 7.359302 
1 1 1   11   39   18 o   12.150   3.5565   0.5263   1.0145  -0.2304   2.0152   1.2933   2.0429   10.973   4.8091   13.328   5.2410 -2.355577 7.113063 
1 1 1   11   39   19 o   13.968   3.6013   1.6498   0.9734   2.7587   1.9077   0.4946   1.9876   16.051   5.2066   11.886   4.9769 4.165039 7.202655 
1 1 1   11   39   20 o   24.279   3.0706   6.5903   0.9861   8.3220   1.8463   4.6049   2.1166   28.357   3.2554   20.200   5.2074 8.157427 6.141198 
1 1 1   11   39   21 o   13.492   3.5443   1.5314   0.8886   0.6973   1.5145   2.7156   2.1504   10.987   4.4423   15.996   5.5240 -5.008852 7.088558 
1 1 1   11   39   22 o   21.507   3.5206   5.2586   1.0489   5.0995   2.0152   5.4313   2.1873   21.220   4.8519   21.794   5.1027 -0.5739002 7.041195 
1 1 1   11   39   23 o   10.834   3.4410  -0.6332   1.0993  -1.2995   2.0797   0.1137   2.3316   9.7466   4.5091   11.921   5.1991 -2.174021 6.882043 
1 1 1   11   39   24 o   12.411   3.8710   0.2386   1.1665   0.4270   1.7357  -0.1475   3.5574   10.939   4.6188   13.883   6.2132 -2.943501 7.741946 
1 1 1   11   39   25 o   23.158   3.2586   6.0608   1.0455   7.8428   2.2211   4.4759   1.9753   26.801   4.1436   19.516   5.0303 7.285376 6.517195 
1 1 1   11   39   26 o   14.456   3.6822   1.4158   1.2000   3.7847   1.9231  -2.5160   3.1918   17.784   5.1257   11.129   5.2879 6.654941 7.364377 
1 1 1   11   39   27 o   15.316   4.1456   2.6374   1.2494   2.7464   2.2671   2.5037   2.7832   15.355   5.6344   15.278   6.0826 0.7704735E-01 8.291232 
1 1 1   11   39   28 o   14.559   3.6473   2.3964   0.9578   2.9491   1.8278   1.7879   2.0122   15.698   5.0969   13.419   5.2184 2.279320 7.294509 
1 1 1   11   39   29 o   13.308   3.6128   1.8027   0.9805   2.3654   1.7295   1.0660   2.2641   14.173   4.9482   12.442   5.2653 1.731477 7.225545 
1 1 1   11   39   30 o   13.355   3.9613   1.0800   1.3825   2.8385   2.4299  -1.2411   3.2072   15.147   5.7723   11.562   5.4265 3.584477 7.922561 
1 1 1   11   40    0 o   29.693   3.9429   9.3565   1.6072   6.8536   3.1119   12.030   3.3239   25.153   6.2141   34.233   4.8548 -9.079550 7.885715 
1 1 1   11   40    1 o   20.753   4.7951   4.3109   1.6019   3.1887   2.8293   5.7754   3.6925   18.235   6.3324   23.272   7.2023 -5.036642 9.590277 
1 1 1   11   40    2 o   53.014   2.6137   28.892   1.9244   33.641   3.7355   23.845   3.9690   57.658   3.2394   48.370   4.1028 9.287968 5.227492 
1 1 1   11   40    3 o   52.021   2.7317   27.471   2.0043   24.539   3.8369   30.677   4.1963   49.111   3.9064   54.931   3.8196 -5.820164 5.463477 
1 1 1   11   40    4 o   24.582   4.4310   6.5485   1.5361   6.7307   2.8078   6.3283   3.3915   25.007   5.7334   24.157   6.7574 0.8500748 8.861940 
1 1 1   11   40    5 o   30.897   3.4199   11.106   0.7088   11.790   0.8786   8.2514   3.6680   34.305   1.2806   27.490   6.7189 6.814423 6.839873 
1 1 1   11   40    6 o   56.824   2.0479   32.771   1.1675   32.953   1.5974   32.274   4.3377   57.338   1.3930   56.310   3.8516 1.027737 4.095730 
1 1 1   11   40    7 o   23.046   3.7407   5.6482   0.7613   5.7876   0.9615   5.1179   3.6557   23.996   2.0036   22.095   7.2082 1.900394 7.481450 
1 1 1   11   40    8 o   29.116   3.4310   8.5942   0.8629   8.3220   1.1182   9.5140   3.7786   28.774   1.9431   29.458   6.5811 -0.6839809 6.861914 
1 1 1   11   40    9 o   53.165   2.6894   29.668   1.3678   30.560   1.8524   27.150   5.2285   55.170   1.6788   51.159   5.1101 4.010983 5.378774 
1 1 1   11   40   10 o   20.765   3.8380   4.6543   0.8898   5.1825   1.1581   2.9030   3.8400   22.654   2.5561   18.875   7.2379 3.779219 7.675978 
1 1 1   11   40   11 o   29.041   3.3590   7.9687   0.9355   6.9796   1.2349   11.059   3.8584   26.301   2.3477   31.780   6.2944 -5.478811 6.717941 
1 1 1   11   40   12 o   28.040   1.9770   8.1546   0.7531   9.3972   1.3793   6.6601   1.6589   30.515   2.2601   25.565   3.2444 4.949135 3.953997 
1 1 1   11   40   13 o   26.650   2.1816   7.2539   0.8187   7.9565   1.6282   6.5434   1.6466   27.979   2.9096   25.322   3.2513 2.656715 4.363153 
1 1 1   11   40   14 o   43.961   1.6615   19.557   1.0329   19.796   2.0736   19.320   2.0582   44.230   2.3441   43.692   2.3554 0.5376587 3.323067 
1 1 1   11   40   15 o   17.952   2.9569   3.5595   0.7832   4.9951   1.4070   1.7572   1.7664   22.088   3.1849   13.815   4.9828 8.272619 5.913708 
1 1 1   11   40   16 o   33.615   2.1731   11.616   1.0236   9.5170   1.9876   13.845   2.1105   30.421   3.2668   36.809   2.8668 -6.388432 4.346297 
1 1 1   11   40   17 o   29.165   2.4504   8.9543   0.9801   10.442   1.8463   7.2714   2.0890   31.940   2.8902   26.389   3.9579 5.550510 4.900889 
1 1 1   11   40   18 o   22.168   3.2453   5.3738   0.9823   4.7339   1.8616   6.0887   2.0797   20.733   4.6103   23.603   4.5687 -2.869965 6.490572 
1 1 1   11   40   19 o   15.899   3.7728   2.6911   1.0011   2.7740   1.9661   2.6051   2.0398   16.053   5.2862   15.745   5.3844 0.3082066 7.545551 
1 1 1   11   40   20 f   11.780   3.7863  -0.8407   1.2945  -0.5960   2.1043  -1.2319   3.3638   10.656   4.7736   12.903   5.8784 -2.247482 7.572550 
1 1 1   11   40   21 o   55.256   1.6100   31.148   1.2401   30.867   2.2548   31.491   2.7556   55.089   2.0465   55.422   2.4860 -0.3325386 3.220019 
1 1 1   11   40   22 o   34.057   2.1303   12.067   1.0260   12.190   2.0705   11.947   2.0337   34.222   3.0251   33.891   3.0003 0.3315353 4.260643 
1 1 1   11   40   23 o   12.862   4.0033   0.1257   1.3359   0.8233   2.0582  -1.1643   3.8062   12.265   5.0953   13.459   6.1761 -1.194603 8.006647 
1 1 1   11   40   24 o   34.836   2.6808   13.030   1.3192   12.368   2.5467   13.741   2.7371   33.944   3.7513   35.727   3.8307 -1.782597 5.361526 
1 1 1   11   40   25 o   11.549   3.6092  -0.1278   1.1755  -1.0322   2.2825   0.8325   2.4238   10.353   4.7642   12.745   5.4230 -2.391971 7.218444 
1 1 1   11   40   26 o   26.036   2.8843   7.5510   1.0271   5.9812   1.9108   9.3757   2.2211   22.813   4.3442   29.259   3.7955 -6.445610 5.768686 
1 1 1   11   40   27 o   13.966   4.0259   1.6802   1.2644   0.7926   2.4023   2.6665   2.6696   12.486   5.3585   15.445   6.0098 -2.958375 8.051735 
1 1 1   11   40   28 o   29.785   2.8786   9.8592   1.1932   7.7015   2.1135   12.657   2.7402   26.126   4.0449   33.443   4.0968 -7.317190 5.757143 
1 1 1   11   40   29 o   14.542   4.1580   1.6846   1.4945   3.6157   2.4607  -1.3025   3.8062   16.610   5.8919   12.475   5.8686 4.135106 8.315916 
1 1 1   11   41    0 o   55.520   2.7115   31.401   2.1223   34.803   4.3069   28.096   4.1841   58.526   3.6795   52.514   3.9837 6.011555 5.422991 
1 1 1   11   41    1 o   14.901   4.5075  -0.5854   1.7217  -2.8324   3.0720   2.2794   3.9168   11.466   5.3685   18.336   7.2422 -6.870276 9.014987 
1 1 1   11   41    2 o   32.572   3.2168   10.773   1.4688   12.746   3.2655   9.1607   2.6696   35.241   4.6332   29.904   4.4636 5.336842 6.433518 
1 1 1   11   41    3 o   56.997   2.6966   32.670   2.1469   26.232   3.8615   40.732   4.8353   50.755   3.8041   63.239   3.8230 -12.48487 5.393209 
1 1 1   11   41    4 o   26.780   4.2954   7.8715   1.6631   10.767   3.1672   4.6694   3.5021   32.307   4.9017   21.252   7.0551 11.05503 8.590796 
1 1 1   11   41    5 o   26.601   3.6151   7.8992   0.5958   8.1254   0.7096   6.7154   3.7140   28.475   1.2461   24.726   7.1221 3.748737 7.230299 
1 1 1   11   41    6 o   15.951   3.1306   2.6234   0.6392   3.2502   0.8387   0.6144   2.6880   17.959   2.3349   13.943   5.8096 4.016622 6.261231 
1 1 1   11   41    7 o   44.705   2.3594   19.951   0.9633   19.621   1.2626   21.016   4.0643   44.230   1.4273   45.181   4.4978 -0.9510880 4.718801 
1 1 1   11   41    8 o   63.395   2.0423   37.766   1.3287   34.351   1.7879   47.647   5.1732   58.506   1.5280   68.285   3.7880 -9.778664 4.084565 
1 1 1   11   41    9 o   40.223   2.9814   17.513   1.0964   18.392   1.4715   14.942   4.3008   42.783   1.7197   37.664   5.7094 5.118286 5.962752 
1 1 1   11   41   10 o   28.018   2.8453   7.4236   0.8912   6.4389   1.2411   9.9318   3.1611   25.239   2.4587   30.798   5.1320 -5.558910 5.690549 
1 1 1   11   41   11 o   46.325   2.1022   21.829   1.1288   21.848   1.6650   21.790   3.5051   46.601   1.7865   46.049   3.8059 0.5517197 4.204337 
1 1 1   11   41   12 o   19.072   4.4204   2.8090   0.9928   1.2872   1.2872   7.9411   4.3407   11.927   4.2583   26.217   7.7477 -14.28987 8.840841 
1 1 1   11   41   13 o   27.682   2.0749   7.6502   0.7906   10.758   1.8524   5.3361   1.3793   32.500   2.8499   22.864   3.0164 9.636049 4.149752 
1 1 1   11   41   14 o   14.094   3.3510   1.9935   0.7857   2.1012   1.4131   1.8586   1.7695   14.171   4.4696   14.017   4.9939 0.1543713 6.701953 
1 1 1   11   41   15 o   29.323   2.2066   8.8287   0.9137   8.8842   1.8893   8.7767   1.7695   29.389   3.2142   29.258   3.0240 0.1316185 4.413123 
1 1 1   11   41   16 o   40.710   1.8456   16.890   1.0608   16.764   2.0490   17.025   2.1995   40.577   2.5248   40.842   2.6927 -0.2648468 3.691288 
1 1 1   11   41   17 o   20.684   3.2552   4.7346   0.9270   5.1302   1.7664   4.2977   1.9507   21.742   4.2125   19.625   4.9639 2.116808 6.510390 
1 1 1   11   41   18 o   15.930   3.7373   2.7197   0.9837   2.8846   1.8893   2.5405   2.0521   16.249   5.1725   15.611   5.3957 0.6382904 7.474533 
1 1 1   11   41   19 o   12.918   3.9656   0.3611   1.2176   0.2120   1.9016   0.6267   3.3853   11.164   4.7784   14.673   6.3302 -3.508922 7.931230 
1 1 1   11   41   20 o   41.247   2.0386   17.597   1.1889   17.983   2.3716   17.209   2.3839   41.720   2.8423   40.774   2.9233 0.9457054 4.077269 
1 1 1   11   41   21 o   22.504   3.1255   5.4955   1.1226   0.4731   2.0152   11.812   2.5344   11.698   4.9599   33.309   3.8044 -21.61067 6.250938 
1 1 1   11   41   22 o   17.400   3.7092   3.3394   1.1284   5.4129   2.1135   0.9646   2.4207   21.655   4.9807   13.146   5.4976 8.509644 7.418310 
1 1 1   11   41   23 f   34.875   2.2842   12.514   1.0965   8.8166   1.9016   17.550   2.5897   28.899   3.2900   40.851   3.1697 -11.95168 4.568456 
1 1 1   11   41   24 o   29.558   3.1045   9.6703   1.2891   8.1746   2.3900   11.422   2.7986   27.077   4.4134   32.040   4.3673 -4.963392 6.209008 
1 1 1   11   41   25 o   18.198   3.4071   3.9513   0.9293   5.3576   1.8678   2.5590   1.8493   21.494   4.4909   14.903   5.1250 6.591414 6.814234 
1 1 1   11   41   26 o   19.394   4.1029   4.3431   1.6258   7.7199   2.5068  -1.8893   4.6264   25.266   5.1393   13.522   6.3970 11.74471 8.205729 
1 1 1   11   41   27 o   14.388   3.6619   2.3348   0.9726   3.3331   2.0367   1.4223   1.8616   16.326   5.3803   12.450   4.9690 3.875638 7.323856 
1 1 1   11   41   28 o   14.420   3.9956   1.7075   1.2966   3.1672   1.8708  -1.5882   4.2240   15.944   5.1545   12.897   6.1066 3.047283 7.991250 
1 1 1   11   42    0 o   49.566   2.9076   25.138   2.0369   24.521   3.9690   25.789   4.1841   48.958   4.0535   50.175   4.1694 -1.217823 5.815102 
1 1 1   11   42    1 o   51.696   2.5593   26.885   1.8431   30.781   4.2363   23.885   3.2625   54.907   3.8577   48.486   3.3643 6.420841 5.118666 
1 1 1   11   42    2 o   15.505   4.5210   0.8146   1.6409   2.0797   3.2010  -0.5161   3.3669   16.886   6.5788   14.124   6.2031 2.762140 9.042029 
1 1 1   11   42    3 f   41.333   2.8898   17.440   1.6839   19.421   3.5758   15.676   3.1826   43.540   4.1064   39.126   4.0671 4.413311 5.779549 
1 1 1   11   42    4 o   41.965   3.1747   18.319   1.8061   19.354   3.1672   16.945   4.2025   43.568   3.6348   40.362   5.2060 3.206470 6.349382 
1 1 1   11   42    5 o   32.558   3.5256   9.9804   1.4334   4.8906   2.1688   19.900   4.2271   21.278   5.1455   43.838   4.8212 -22.56084 7.051245 
1 1 1   11   42    6 o   21.534   3.7362   5.1627   0.7309   5.5634   0.9093   3.5205   3.7263   23.517   1.9333   19.551   7.2179 3.965624 7.472331 
1 1 1   11   42    7 o   13.504   3.6264   1.0600   0.7473   1.8033   0.9185  -2.1842   4.0090   13.062   3.4602   13.947   6.3741 -0.8846769 7.252707 
1 1 1   11   42    8 o   33.649   3.4767   12.823   0.9358   13.535   1.2196   10.476   4.0212   36.698   1.6617   30.599   6.7519 6.098675 6.953392 
1 1 1   11   42    9 o   43.178   2.1505   18.314   1.0375   17.298   1.4715   20.742   3.5174   41.467   1.7743   44.889   3.9180 -3.421986 4.301003 
1 1 1   11   42   10 o   27.126   4.0826   8.4809   1.0574   9.0562   1.4008   6.7092   4.3131   29.925   2.3406   24.326   7.8226 5.598812 8.165275 
1 1 1   11   42   11 o   26.326   4.1095   7.3199   0.9975   7.1270   1.2872   7.9841   4.4329   26.521   2.4267   26.130   7.8526 0.3913994 8.219001 
1 1 1   11   42   12 o   10.615   3.3684  -1.0601   1.0226   0.4116   1.5053  -4.1779   3.1887   10.569   4.3722   10.661   5.1251 -0.9166718E-01 6.736699 
1 1 1   11   42   13 o   14.039   4.1089   0.5742   0.9501  -0.5714   1.2595   4.0919   3.8676   8.1261   3.6645   19.952   7.3556 -11.82618 8.217850 
1 1 1   11   42   14 o   27.847   3.7357   7.3764   1.1221   5.6863   1.5329   11.993   4.1871   23.497   3.2619   32.196   6.7218 -8.699093 7.471499 
1 1 1   11   42   15 o   27.320   2.3388   7.7153   0.9008   7.0011   1.7940   8.4357   1.8094   26.011   3.4487   28.629   3.1601 -2.618196 4.677556 
1 1 1   11   42   16 o   9.5445   3.2418  -2.4044   1.0997  -1.5698   1.6620  -4.0366   3.2502   8.3279   3.9081   10.761   5.1734 -2.433086 6.483664 
1 1 1   11   42   17 o   9.4053   3.0810  -1.2613   0.9374  -0.7741   1.5636  -1.9907   2.3409   8.8743   4.0335   9.9362   4.6584 -1.061914 6.161995 
1 1 1   11   42   18 o   13.324   3.5606   1.5651   0.9015   1.3947   1.5913   1.7879   2.0797   12.547   4.6998   14.101   5.3500 -1.554528 7.121152 
1 1 1   11   42   19 o   10.967   3.5502  -0.6411   1.0493  -0.1628   1.5237  -1.6988   3.3700   9.5192   4.1768   12.414   5.7418 -2.894676 7.100322 
1 1 1   11   42   20 o   15.782   3.8712   2.4709   1.1054   0.8940   2.0152   4.3868   2.4484   12.331   5.0749   19.234   5.8472 -6.902761 7.742375 
1 1 1   11   42   21 o   16.323   3.7852   2.7721   1.1289   4.7339   2.1995   0.7035   2.3194   20.044   5.3751   12.602   5.3310 7.441732 7.570404 
1 1 1   11   42   22 o   23.859   3.5066   6.5066   1.1762   3.9352   2.1658   9.5631   2.5743   18.202   5.4925   29.517   4.3608 -11.31432 7.013165 
1 1 1   11   42   23 o   18.175   3.8850   3.7633   1.2837   5.7108   1.9231  -0.1475   3.8615   22.337   4.4625   14.012   6.3607 8.325013 7.769946 
1 1 1   11   42   24 o   14.836   4.2194   1.7089   1.3466   2.7587   1.9139  -0.7834   4.5435   15.373   5.2155   14.299   6.6340 1.074110 8.438715 
1 1 1   11   42   25 o   16.042   4.1054   3.0858   1.1980   2.3286   2.2180   3.9752   2.6051   14.516   5.5198   17.568   6.0787 -3.051920 8.210896 
1 1 1   11   42   26 o   12.321   3.7577   0.5176   1.2288  -0.7711   2.3962   1.8739   2.5221   10.657   4.8944   13.985   5.7033 -3.327868 7.515489 
1 1 1   11   42   27 o   10.887   3.5938  -1.0014   1.2193   0.1137   1.7357  -3.6342   4.0980   10.123   4.4497   11.650   5.6447 -1.527405 7.187632 
1 1 1   11   42   28 o   11.142   3.7902  -1.3503   1.4066  -1.8555   2.1043  -0.3318   4.2424   8.8842   4.2448   13.400   6.2805 -4.516024 7.580392 
1 1 1   11   43    0 o   40.759   3.3288   17.151   1.8997   16.610   3.4836   17.799   4.1779   40.160   4.3373   41.359   5.0508 -1.199024 6.657542 
1 1 1   11   43    1 o   33.025   4.0407   11.622   1.8465   11.373   3.5727   11.889   3.8216   32.952   5.4211   33.098   5.9933 -0.1460152 8.081394 
1 1 1   11   43    2 o   13.233   4.0094  -0.0212   1.3611  -0.9339   2.8109   0.8356   2.6388   12.387   5.5339   14.080   5.8031 -1.692829 8.018777 
1 1 1   11   43    3 o   17.464   4.2143   2.4508   1.4368   4.7094   2.3777  -0.9984   3.6311   20.789   5.5947   14.139   6.3039 6.650387 8.428503 
1 1 1   11   43    4 o   29.140   4.6467   9.2859   1.8592   6.9120   3.3116   12.325   4.2394   24.902   6.5580   33.378   6.5850 -8.475651 9.293501 
1 1 1   11   43    5 o   20.530   4.9735   4.3079   1.7282   3.3085   3.1242   5.5450   3.8676   18.495   6.6311   22.565   7.4142 -4.070318 9.946934 
1 1 1   11   43    6 o   15.675   3.2864   2.3048   0.6822   3.2164   0.8417  -1.5944   3.6004   17.840   2.3591   13.509   6.1349 4.331073 6.572855 
1 1 1   11   43    7 o   12.208   3.9367  -0.9869   1.2781  -1.2042   1.9323  -0.5622   3.7755   9.6770   4.4238   14.738   6.5131 -5.061444 7.873402 
1 1 1   11   43    8 o   56.357   2.6130   34.922   1.3468   37.242   1.8186   28.299   5.1917   60.882   1.4936   51.833   5.0081 9.049198 5.226084 
1 1 1   11   43    9 o   16.770   4.0473   2.4608   0.9551   3.0996   1.2104   0.0707   4.5281   17.036   3.6577   16.503   7.2211 0.5329552 8.094597 
1 1 1   11   43   10 o   13.282   4.2646  -0.6821   1.4023  -1.0967   2.0459   0.2212   4.4575   10.089   4.5933   16.474   7.1868 -6.384877 8.529263 
1 1 1   11   43   11 o   15.450   3.6816   1.5265   0.9745   3.2717   1.2134  -5.5910   4.9490   17.499   3.5906   13.401   6.4283 4.098208 7.363102 
1 1 1   11   43   12 o   17.814   3.8034   3.1170   0.9650   4.0950   1.2411  -0.3011   4.3377   19.968   3.1077   15.660   6.9431 4.307791 7.606837 
1 1 1   11   43   13 o   18.467   4.1558   3.3260   1.1618   4.4820   1.5145  -0.4823   4.9889   20.447   3.8448   16.487   7.3689 3.959778 8.311657 
1 1 1   11   43   14 o   15.691   4.2689   1.8637   1.1977   2.5682   1.6374  -0.0553   4.4605   15.429   4.8003   15.952   7.0605 -0.5225296 8.537775 
1 1 1   11   43   15 o   11.469   3.8251  -0.7232   0.9992  -0.3748   1.2872  -1.9323   4.4667   8.4812   3.7684   14.457   6.6577 -5.975956 7.650197 
1 1 1   11   43   16 o   17.002   3.4402   3.2029   0.9086   4.2516   1.7480   2.0675   1.8924   19.568   4.5487   14.436   5.1622 5.131902 6.880378 
1 1 1   11   43   17 o   12.810   3.5703   0.6897   1.0650  -1.3025   2.2548   2.4730   2.0183   10.284   4.7336   15.335   5.3462 -5.051012 7.140612 
1 1 1   11   43   18 o   12.790   3.6519   1.1283   1.0064   1.1121   1.8002   1.1489   2.2825   12.309   4.8946   13.271   5.4212 -0.9625025 7.303864 
1 1 1   11   43   19 o   12.670   3.6298   1.1034   1.0111   1.2534   1.9569   0.9431   2.0920   12.796   5.0984   12.544   5.1680 0.2519407 7.259665 
1 1 1   11   43   20 f   32.584   2.3866   11.180   1.0755   11.099   1.9200   11.283   2.4453   32.651   2.9402   32.516   3.7602 0.1353683 4.773213 
1 1 1   11   43   21 o   14.063   3.8155   1.4297   1.0762   2.5190   1.5053  -1.3025   3.7755   14.931   4.5940   13.195   6.0932 1.736250 7.631012 
1 1 1   11   43   22 o   19.619   3.8099   4.5408   1.0533   3.6956   1.7725   5.7784   2.5958   17.706   4.8601   21.532   5.8687 -3.826456 7.619854 
1 1 1   11   43   23 o   17.653   3.3971   3.6819   1.0248   0.9247   2.3531   5.8091   1.8155   12.675   5.3661   22.632   4.1672 -9.957072 6.794168 
1 1 1   11   43   24 o   14.231   3.6171   2.2383   0.9452   3.1242   1.9753   1.4254   1.8125   16.000   5.2986   12.463   4.9252 3.537758 7.234130 
1 1 1   11   43   25 f   18.523   3.8431   4.2652   1.0830   5.6986   2.3839   3.0720   1.9845   21.193   5.5562   15.852   5.3109 5.341551 7.686139 
1 1 1   11   43   26 o   14.452   3.7829   1.8267   1.0840  -0.3287   1.8278   4.9674   2.6634   9.7759   4.4111   19.127   6.1469 -9.351472 7.565841 
1 1 1   11   43   27 o   15.163   4.4540   2.5234   1.5529   2.9860   2.4207   1.6957   4.3315   15.351   5.7872   14.975   6.7720 0.3760061 8.907948 
1 1 1   11   44    0 o   19.334   4.4912   3.0006   1.7377   6.7092   3.0966  -1.7418   3.9598   24.541   6.2821   14.126   6.4201 10.41480 8.982388 
1 1 1   11   44    1 o   21.708   5.1257   4.9778   1.8984   6.1962   3.3853   3.4222   4.3223   23.532   6.8066   19.883   7.6655 3.649670 10.25133 
1 1 1   11   44    2 o   44.045   3.3550   20.133   2.0649   18.982   3.7355   21.556   4.6172   42.786   4.3654   45.304   5.0959 -2.517704 6.710021 
1 1 1   11   44    3 o   31.115   4.4025   10.633   1.8567   9.2621   3.3884   12.294   4.1073   28.936   6.0510   33.294   6.3964 -4.357635 8.805038 
1 1 1   11   44    4 o   14.819   4.5914  -0.2874   1.8428  -0.7956   3.5697   0.2550   3.8093   14.093   6.2678   15.546   6.7110 -1.452868 9.182733 
1 1 1   11   44    5 o   14.430   4.3126  -0.0340   1.6111   1.9814   2.7740  -2.8262   3.8431   15.843   6.1341   13.018   6.0634 2.824697 8.625104 
1 1 1   11   44    6 o   12.350   3.7081   0.6554   0.6083   0.9431   0.7127  -1.0199   4.1503   9.7571   3.1827   14.942   6.6986 -5.184820 7.416257 
1 1 1   11   44    7 o   22.399   4.3130   4.4150   0.7908   3.7878   0.9462   7.6063   4.8138   19.328   2.4477   25.471   8.2715 -6.143404 8.626101 
1 1 1   11   44    8 o   35.791   3.5517   14.197   0.9975   14.574   1.2841   12.887   4.4698   38.043   1.6877   33.539   6.8999 4.504066 7.103303 
1 1 1   11   44    9 o   19.484   4.3861   3.4175   0.9238   2.6880   1.1674   6.1839   4.4267   15.800   3.7463   23.168   7.9320 -7.367746 8.772200 
1 1 1   11   44   10 o   22.510   4.2011   5.3311   0.9663   5.2378   1.2319   5.6709   4.4820   22.653   2.7190   22.367   7.9500 0.2862225 8.402124 
1 1 1   11   44   11 f   21.093   4.4409   4.5557   1.1096   4.5681   1.4285   4.5128   4.9705   21.032   3.3960   21.155   8.2068 -0.1227264 8.881721 
1 1 1   11   44   12 o   19.568   4.3932   2.2085   1.3749  -1.4776   1.9692   10.737   4.5558   9.4055   4.3652   29.731   7.6254 -20.32507 8.786433 
1 1 1   11   44   13 o   11.435   3.6091  -0.1879   0.8926  -0.7373   1.2472   1.1950   3.1396   7.8211   3.5675   15.049   6.2751 -7.227474 7.218242 
1 1 1   11   44   14 o   16.779   4.4294   2.4838   1.1652   2.7894   1.5360   1.5237   4.8261   15.917   4.5787   17.642   7.5837 -1.724451 8.858704 
1 1 1   11   44   15 o   29.568   4.4595   9.6780   1.2987   9.1484   1.7295   11.274   5.2132   29.793   2.9026   29.343   8.4334 0.4494705 8.918911 
1 1 1   11   44   16 o   22.383   4.7795   5.6079   1.3533   5.0411   1.8463   7.1639   5.0688   21.272   4.4802   23.494   8.4440 -2.221718 9.558936 
1 1 1   11   44   17 o   30.941   2.4972   10.119   1.0863   10.752   2.1043   9.4433   2.2456   32.052   3.2827   29.830   3.7641 2.222221 4.994449 
1 1 1   11   44   18 o   26.725   3.0206   8.0412   1.0664   10.162   2.0675   5.7815   2.2026   31.075   3.3265   22.375   5.0428 8.700623 6.041138 
1 1 1   11   44   19 o   18.333   3.8393   3.9211   1.0719   3.2133   2.0613   4.6879   2.2333   16.737   5.4105   19.929   5.4487 -3.192825 7.678669 
1 1 1   11   44   20 o   14.239   3.6648   2.1127   0.9582   2.4299   1.9814   1.8155   1.8555   14.916   5.2875   13.562   5.0759 1.354119 7.329582 
1 1 1   11   44   21 o   27.127   3.3173   8.4275   1.2309   8.9733   2.3562   7.8305   2.5774   28.550   4.1264   25.704   5.1953 2.846113 6.634658 
1 1 1   11   44   22 o   19.334   3.3761   4.4540   0.9286   5.2869   1.8094   3.5758   1.9077   21.439   4.3713   17.228   5.1462 4.211178 6.752115 
1 1 1   11   44   23 o   11.086   3.5585  -0.6829   1.2418  -1.9016   2.4945   0.5253   2.4730   9.9471   4.7019   12.224   5.3427 -2.277373 7.117058 
1 1 1   11   44   24 o   13.540   3.7068   1.7298   1.0287   3.0228   2.2764   0.6636   1.8770   15.782   5.6600   11.298   4.7882 4.484214 7.413697 
1 1 1   11   44   25 o   17.487   3.6124   3.3195   1.0665   0.4946   1.7971   7.4434   2.6235   10.801   4.6350   24.172   5.5421 -13.37057 7.224791 
1 1 1   11   44   26 o   13.515   3.8805   1.8569   1.1567   2.1473   2.4361   1.5944   2.2026   14.042   5.6519   12.987   5.3187 1.054717 7.760962 
1 1 1   11   45    0 o   20.622   5.1725   4.2045   1.9244   2.2088   3.5328   6.5925   4.2271   17.239   6.8562   24.004   7.7468 -6.764435 10.34506 
1 1 1   11   45    1 o   33.745   4.6771   12.821   2.1333   12.568   3.9168   13.124   4.6848   33.679   6.0333   33.811   7.1483 -0.1324043 9.354112 
1 1 1   11   45    2 o   33.070   3.0865   11.386   1.4382   10.810   2.7064   12.039   3.0689   32.232   4.1984   33.908   4.5254 -1.675766 6.172991 
1 1 1   11   45    3 o   18.689   5.2629   2.7524   2.0712   2.7648   3.7663   2.7371   4.6019   18.215   7.1279   19.163   7.7452 -0.9480839 10.52588 
1 1 1   11   45    4 o   24.470   4.9485   6.8895   1.9250   9.3327   3.4990   3.9014   4.2793   28.765   6.2567   20.175   7.6684 8.589956 9.896996 
1 1 1   11   45    5 o   19.487   5.0430   3.7345   1.8000   4.3284   2.9891   2.8355   4.5251   19.872   6.5179   19.102   7.6970 0.7697086 10.08596 
1 1 1   11   45    6 o   19.178   4.2860   3.1617   0.7651   2.6696   0.9185   5.6156   4.5803   15.907   2.9969   22.449   8.0309 -6.541348 8.571910 
1 1 1   11   45    7 o   44.322   3.3623   22.028   1.1301   22.902   1.4316   18.751   5.3668   47.707   1.5003   40.936   6.5550 6.770977 6.724541 
1 1 1   11   45    8 o   28.632   4.1029   8.5679   0.9782   8.1439   1.2349   10.184   4.7063   28.349   2.1781   28.916   7.9114 -0.5665531 8.205767 
1 1 1   11   45    9 o   12.952   3.8555   0.6365   0.9424   1.2380   1.2288  -1.3425   4.0427   11.612   4.1591   14.292   6.4932 -2.680422 7.710970 
1 1 1   11   45   10 o   38.781   3.2495   14.839   1.1849   13.692   1.5514   18.549   5.0166   36.757   2.1103   40.806   6.1469 -4.049488 6.499016 
1 1 1   11   45   11 f   18.589   4.2137   3.4816   1.1290   4.3039   1.4653   0.7219   4.9183   19.998   3.8010   17.181   7.5216 2.817114 8.427416 
1 1 1   11   45   12 o   23.524   4.1986   6.7605   1.1845   7.9196   1.5636   3.1396   4.8845   27.774   2.8149   19.274   7.9114 8.500263 8.397257 
1 1 1   11   45   13 o   43.137   3.4945   19.708   1.3597   19.261   1.7848   21.135   5.7078   43.564   2.0485   42.710   6.6821 0.8545113 6.989005 
1 1 1   11   45   14 o   30.667   4.3934   10.116   1.2733   9.2344   1.6742   12.918   5.3176   29.942   2.7958   31.391   8.3302 -1.448696 8.786800 
1 1 1   11   45   15 o   10.579   3.7837  -2.2041   1.0303  -2.0521   1.2872  -2.8140   5.1640   6.5051   3.1554   14.652   6.8783 -8.146963 7.567488 
1 1 1   11   45   16 o   32.489   4.0114   10.470   1.2147   8.6354   1.5790   16.586   5.2654   28.911   2.7308   36.066   7.5438 -7.155518 8.022860 
1 1 1   11   45   17 o   23.357   4.7517   6.4279   1.3374   6.3560   1.7357   6.6693   5.8276   24.480   3.5451   22.234   8.8174 2.245909 9.503407 
1 1 1   11   45   18 o   27.976   2.5953   8.2904   0.9803   8.1009   1.6650   8.5617   2.3839   27.875   2.9866   28.077   4.2452 -0.2025738 5.190556 
1 1 1   11   45   19 o   29.666   2.4951   9.5272   1.0126   10.552   1.8524   8.2913   2.2333   31.751   2.9171   27.580   4.0488 4.170815 4.990205 
1 1 1   11   45   20 o   17.197   4.0984   3.5620   1.1797   3.0751   2.2333   4.1073   2.5006   16.185   5.6256   18.208   5.9616 -2.022781 8.196838 
1 1 1   11   45   21 o   10.680   3.3530  -1.4060   1.1195  -4.2056   2.1381   1.6712   2.3501   7.6474   3.7817   13.713   5.5379 -6.065278 6.705960 
1 1 1   11   45   22 o   19.099   4.0167   4.6703   1.2023   5.7446   2.3316   3.5267   2.4822   21.436   5.4300   16.761   5.9204 4.674747 8.033407 
1 1 1   11   45   23 o   18.336   2.9887   3.9603   0.9367   7.0042   1.7572   0.4854   2.0060   25.378   3.4620   11.294   4.8727 14.08437 5.977309 
1 1 1   11   45   24 o   10.880   3.3223   0.3988   0.9164  -0.3287   2.3808   0.8540   1.4899   10.993   4.9914   10.767   4.3861 0.2261734 6.644663 
1 1 1   11   45   25 o   10.049   3.1584  -0.0173   0.8992  -0.3195   1.7449   0.3041   1.8555   9.5191   4.3018   10.579   4.6257 -1.059943 6.316854 
1 1 1   11   46    0 o   18.206   4.9660   1.9435   1.9637  -1.5084   3.5881   6.1163   4.3377   13.360   6.0823   23.052   7.8518 -9.691958 9.932040 
1 1 1   11   46    1 o   19.130   5.0365   3.1060   1.9748   5.8675   3.8277   0.1628   4.0796   22.569   7.3758   15.692   6.8601 6.876970 10.07295 
1 1 1   11   46    2 o   55.578   2.8544   32.337   2.1367   32.723   3.6526   31.792   5.1487   56.401   3.2381   54.754   4.7016 1.647202 5.708808 
1 1 1   11   46    3 o   14.004   4.4278  -0.7075   1.7882  -0.5837   3.2993  -0.8540   3.9045   13.549   6.0260   14.458   6.4891 -0.9086256 8.855521 
1 1 1   11   46    4 o   16.115   4.2556   1.3095   1.5145   4.8691   3.0966  -2.0982   2.9645   20.732   6.6244   11.498   5.3439 9.233525 8.511168 
1 1 1   11   46    5 o   18.504   5.1734   2.8578   2.0299   3.8185   3.8369   1.7787   4.3100   19.465   7.2965   17.542   7.3360 1.922556 10.34680 
1 1 1   11   46    6 o   18.412   4.9100   1.1973   1.9152  -3.3300   3.1672   8.1224   4.8445   11.064   5.2619   25.761   8.2912 -14.69724 9.819995 
1 1 1   11   46    7 o   31.358   3.7684   11.034   0.8935   11.216   1.1274   10.340   4.3069   33.349   1.6903   29.366   7.3447 3.983459 7.536735 
1 1 1   11   46    8 o   12.369   3.9533   0.2695   0.8186   0.5560   0.9923  -1.0813   4.6787   9.2740   3.6508   15.464   7.0133 -6.190233 7.906591 
1 1 1   11   46    9 o   41.250   3.0346   17.422   1.2069   16.779   1.6128   19.332   4.7954   40.704   1.9811   41.795   5.7368 -1.090626 6.069245 
1 1 1   11   46   10 o   23.416   4.3991   6.0970   1.0638   6.1839   1.3486   5.7723   5.0381   24.557   2.7459   22.275   8.3588 2.281570 8.798260 
1 1 1   11   46   11 o   23.793   4.4471   6.5587   1.2263   6.9304   1.6159   5.3883   5.0872   25.883   3.1215   21.704   8.3284 4.178698 8.894201 
1 1 1   11   46   12 f   15.459   4.6758   0.8580   1.3601  -0.6758   1.8678   4.9674   5.0043   9.8927   4.4617   21.026   8.2187 -11.13327 9.351646 
1 1 1   11   46   13 o   15.823   4.0620   2.0820   1.0475   2.9430   1.3363  -1.0414   4.8476   16.294   4.1007   15.351   7.0131 0.9431190 8.124030 
1 1 1   11   46   14 o   36.784   4.4196   16.439   1.5226   17.182   2.0951   14.463   5.5726   40.873   2.5630   32.696   8.4596 8.176857 8.839290 
1 1 1   11   46   15 o   22.566   4.3640   6.2493   1.3902   7.3390   1.9108   3.3393   5.1026   26.291   3.6340   18.841   7.9355 7.449389 8.728037 
1 1 1   11   46   16 o   16.554   4.1994   2.1658   1.3129   3.8707   1.7172  -3.3700   5.5757   18.403   4.6590   14.705   6.9880 3.697490 8.398726 
1 1 1   11   46   17 f   32.952   4.5709   12.861   1.4828   12.426   2.0152   14.073   5.6125   34.525   2.9185   31.380   8.6635 3.145657 9.141887 
1 1 1   11   46   18 o   20.833   4.4550   5.4211   1.4566   6.4850   2.0275   2.7064   5.1732   23.908   4.4054   17.758   7.7446 6.150087 8.909945 
1 1 1   11   46   19 o   13.514   4.0706   1.0212   1.2958   1.5237   1.9876   0.0799   3.7233   13.068   5.1598   13.959   6.2974 -0.8912745 8.141275 
1 1 1   11   46   20 o   18.946   3.6988   4.3395   1.1079   2.1811   2.1289   6.6816   2.3101   14.283   5.4146   23.610   5.0404 -9.327757 7.397540 
1 1 1   11   46   21 o   21.996   3.3839   5.5098   0.9946   3.6649   1.6435   8.3374   2.5190   17.546   4.6196   26.446   4.9459 -8.899904 6.767781 
1 1 1   11   46   22 o   14.553   4.0389   0.9864   1.4938   3.8123   2.2610  -4.5158   4.4022   17.300   5.6688   11.805   5.7545 5.494702 8.077706 
1 1 1   11   46   23 o   11.423   3.7806  -1.6856   1.5276   0.1628   2.3562  -5.0934   4.3438   11.470   5.0972   11.377   5.5847 0.9343243E-01 7.561104 
1 1 1   11   46   24 o   13.780   3.5974   2.0801   0.9671   3.2440   1.9845   0.9738   1.8862   15.951   5.3109   11.609   4.8537 4.342535 7.194716 
1 1 1   11   47    0 o   25.090   5.3113   7.5461   2.0557   8.4142   3.6157   6.4020   4.7647   26.815   6.7434   23.364   8.2077 3.450750 10.62260 
1 1 1   11   47    1 o   25.765   4.9724   7.8747   2.0655   11.628   3.8584   3.5512   4.4452   31.932   6.2649   19.598   7.7233 12.33438 9.944768 
1 1 1   11   47    2 o   35.709   3.0279   13.485   1.4896   13.861   2.6696   13.010   3.3700   36.522   3.6548   34.896   4.8286 1.625729 6.055794 
1 1 1   11   47    3 o   15.951   4.8097   0.7877   1.9340   1.9507   3.3915  -0.7557   4.5005   16.431   6.6457   15.472   6.9546 0.9589634 9.619320 
1 1 1   11   47    4 o   18.518   5.1954   2.5371   2.0628   0.1167   3.6895   5.6064   4.6787   14.863   6.5106   22.172   8.0983 -7.309854 10.39082 
1 1 1   11   47    5 o   48.828   3.1111   26.386   1.9492   31.104   3.3700   19.913   4.6234   54.962   3.0657   42.693   5.4146 12.26886 6.222263 
1 1 1   11   47    6 o   45.151   3.6622   22.028   2.2949   20.911   4.0827   23.461   5.2408   44.225   4.6159   46.078   5.6870 -1.852989 7.324458 
1 1 1   11   47    7 o   17.973   4.0213   3.0710   0.7947   3.1457   0.9677   2.7279   4.4452   17.514   2.7626   18.431   7.5533 -0.9173145 8.042652 
1 1 1   11   47    8 f   19.305   4.1671   3.7786   0.9527   3.8185   1.2104   3.6311   4.4759   19.214   3.1497   19.396   7.7162 -0.1816177 8.334294 
1 1 1   11   47    9 o   27.024   4.3015   8.4816   1.0141   8.6077   1.2810   8.0026   4.8660   29.085   2.2022   24.963   8.3163 4.122778 8.602918 
1 1 1   11   47   10 o   18.642   4.7357   3.2052   1.0719   2.4207   1.3548   6.1778   5.1333   14.844   4.3098   22.439   8.4341 -7.595221 9.471439 
1 1 1   11   47   11 o   14.228   3.6905   1.0288   1.0311   2.7679   1.3302  -4.9674   4.5865   15.797   4.1546   12.660   6.1008 3.136917 7.381079 
1 1 1   11   47   12 o   37.934   3.3802   14.288   1.3305   12.349   1.7940   19.851   5.1487   34.645   2.5892   41.223   6.2449 -6.578671 6.760351 
1 1 1   11   47   13 o   31.791   3.9349   10.828   1.1696   9.9318   1.5514   13.572   4.7524   31.075   2.4961   32.506   7.4634 -1.431009 7.869704 
1 1 1   11   47   14 o   32.663   4.5371   12.552   1.4071   12.180   1.8831   13.649   5.5665   34.283   2.7465   31.044   8.6485 3.238930 9.074117 
1 1 1   11   47   15 o   30.621   4.9951   11.810   1.4879   11.855   1.9323   11.658   6.4696   33.780   2.8601   27.462   9.5720 6.317612 9.990128 
1 1 1   11   47   16 o   13.499   4.2213   0.5412   1.2670   1.1366   1.6896  -1.2442   5.0657   11.988   4.7498   15.010   6.9798 -3.021642 8.442685 
1 1 1   11   47   17 o   17.302   4.9479   2.8713   1.3242   1.5360   1.7418   7.1055   5.5235   12.764   4.8804   21.841   8.6086 -9.077072 9.895782 
1 1 1   11   47   18 o   15.859   4.3423   2.4539   1.2308   2.8324   1.6558   1.3578   4.7954   15.567   4.8240   16.152   7.2217 -0.5844898 8.684660 
1 1 1   11   47   19 o   17.120   3.7799   2.6252   1.3161   5.2685   1.7357  -5.6648   5.4436   21.412   4.2029   12.829   6.2838 8.582229 7.559806 
1 1 1   11   47   20 o   19.675   5.0473   4.8733   1.4740   4.1042   1.9630   7.1915   5.9167   18.309   5.1473   21.040   8.6837 -2.731535 10.09466 
1 1 1   11   47   21 o   13.593   3.7940   1.5582   1.1535  -0.0768   2.2886   3.2195   2.3255   11.121   4.9803   16.066   5.7249 -4.944390 7.587979 
1 1 1   11   47   22 o   19.593   3.9598   4.8865   1.1236   4.0612   1.9323   6.0334   2.6849   17.996   5.1222   21.189   6.0402 -3.193159 7.919644 
1 1 1   11   47   23 o   19.981   3.8561   5.0306   1.2866   1.5329   2.3531   9.2498   2.8385   13.067   5.4396   26.895   5.4671 -13.82859 7.712223 
1 1 1   11   48    0 f   24.872   4.1379   6.4766   1.6181   13.256   3.9199   1.7111   2.7556   34.639   5.6582   15.105   6.0394 19.53429 8.275830 
1 1 1   11   48    1 o   19.206   5.1287   3.2258   2.0727   6.2147   4.0305   0.0614   4.2670   22.748   7.5687   15.665   6.9231 7.083314 10.25739 
1 1 1   11   48    2 o   12.749   4.0340  -2.2213   1.6764   1.2841   2.9123  -6.9765   3.9506   14.756   6.0914   10.743   5.2902 4.013643 8.067925 
1 1 1   11   48    3 o   18.388   5.2878   2.5979   2.1624   0.8387   3.9383   4.7401   4.7954   15.843   6.8312   20.934   8.0734 -5.091154 10.57570 
1 1 1   11   48    4 o   24.468   5.3144   7.3598   2.0102   7.5295   3.6250   7.1485   4.5128   24.954   6.9880   23.982   8.0087 0.9726295 10.62881 
1 1 1   11   48    5 o   42.919   4.1076   20.506   2.4434   19.695   4.3530   21.544   5.5695   42.460   5.1260   43.378   6.4198 -0.9179535 8.215230 
1 1 1   11   48    6 o   25.932   5.3648   8.4491   2.1100   9.2498   3.9168   7.5141   4.5742   27.511   7.0789   24.353   8.0630 3.158710 10.72955 
1 1 1   11   48    7 o   14.316   4.0670   1.3932   0.8280   1.6312   1.0045   0.2765   4.7124   12.364   3.7427   16.269   7.2217 -3.905120 8.133949 
1 1 1   11   48    8 o   30.162   4.0751   8.3828   1.0000   6.7860   1.2349   15.179   5.2562   25.757   2.3973   34.566   7.7896 -8.809101 8.150155 
1 1 1   11   48    9 o   27.234   4.0711   6.2342   0.9794   4.1042   1.2134   15.148   5.0780   19.874   3.0528   34.595   7.5482 -14.72050 8.142218 
1 1 1   11   48   10 o   21.013   4.6305   4.7695   1.1608   4.2977   1.5053   6.3590   5.0719   19.781   3.9446   22.245   8.3790 -2.463596 9.261051 
1 1 1   11   48   11 o   12.663   4.1506  -0.1254   1.1350   0.1782   1.4500  -1.2196   5.2255   9.7937   4.1816   15.532   7.1710 -5.738184 8.301167 
1 1 1   11   48   12 o   22.750   4.5276   5.8380   1.0900   5.6064   1.3670   6.7492   5.3791   23.197   2.9466   22.303   8.5624 0.8940487 9.055182 
1 1 1   11   48   13 o   27.969   4.6354   9.3464   1.3482   9.1269   1.7971   10.005   5.3975   29.572   3.0385   26.366   8.7587 3.206167 9.270748 
1 1 1   11   48   14 f   21.519   5.0220   5.1345   1.3345   3.9168   1.7541   9.0071   5.5787   18.420   4.7358   24.618   8.8575 -6.197378 10.04405 
1 1 1   11   48   15 o   27.149   5.0465   7.8464   1.3995   5.3668   1.8094   16.312   6.1778   21.759   4.3111   32.539   9.1261 -10.77937 10.09310 
1 1 1   11   48   16 o   18.250   5.0762   3.0827   1.3807   0.8909   1.8248   9.8980   5.6740   11.727   4.8283   24.772   8.9308 -13.04512 10.15245 
1 1 1   11   48   17 o   11.682   3.8892  -0.9968   1.3449  -0.5714   1.9169  -1.9968   4.5066   9.8758   4.4826   13.487   6.3568 -3.611464 7.778342 
1 1 1   11   48   18 o   14.034   4.4898  -0.0845   1.4411  -2.5252   2.0275   5.9136   4.9828   8.3280   4.0232   19.740   8.0278 -11.41163 8.979511 
1 1 1   11   48   19 f   15.785   4.8010   2.2030   1.5700   2.0859   2.1197   2.5375   6.0549   14.061   5.3817   17.508   7.9522 -3.446729 9.602072 
1 1 1   11   48   20 o   13.455   4.5807  -0.5864   1.6099  -2.3101   2.1842   4.2455   6.1225   8.8496   4.2512   18.060   8.1153 -9.210555 9.161347 
1 1 1   11   48   21 o   13.877   5.0084   2.2241   1.7848   2.2241   1.7848  ?   ?    13.877   5.0084  ?   ?       ?      ? 
1 1 1   11   48   22 o   20.896   5.7170   5.8429   2.4576   5.8429   2.4576  ?   ?    20.896   5.7170  ?   ?       ?      ? 
1 1 1   11   49    0 o   32.096   5.0245   12.538   2.2126   13.449   3.8799   11.330   5.1487   34.737   5.5848   29.454   8.3541 5.282269 10.04893 
1 1 1   11   49    1 o   28.321   5.4282   10.047   2.2426   7.7629   4.1595   12.718   4.8660   24.838   7.6355   31.803   7.7177 -6.964138 10.85646 
1 1 1   11   49    2 o   12.733   4.2501  -2.0132   1.6605  -2.4115   2.5037  -1.2288   4.9306   9.9870   4.7161   15.478   7.0719 -5.491510 8.500261 
1 1 1   11   49    3 o   18.554   5.0514   3.5091   1.8511   4.6418   4.1165   2.5835   3.3638   20.202   7.5607   16.906   6.7008 3.295666 10.10271 
1 1 1   11   49    4 o   16.530   4.9399   1.5957   1.9812   2.3808   3.3976   0.4977   4.7524   16.637   6.6837   16.423   7.2759 0.2148685 9.879803 
1 1 1   11   49    5 o   21.326   5.4483   5.4758   2.1592   6.7676   4.0489   3.9997   4.6264   23.098   7.5859   19.553   7.8223 3.545416 10.89658 
1 1 1   11   49    6 o   11.486   3.9923  -6.3763   2.1143  -5.7108   3.5758  -7.3390   5.1732   10.420   5.1013   12.552   6.1426 -2.131301 7.984660 
1 1 1   11   49    7 o   20.956   5.1907   4.5614   2.0663   0.4516   3.6557   9.9041   4.7524   14.724   6.4650   27.188   8.1226 -12.46386 10.38138 
1 1 1   11   49    8 o   27.665   4.5239   7.6596   0.9524   6.6662   1.1489   12.472   5.5665   25.532   2.2500   29.798   8.7636 -4.265680 9.047780 
1 1 1   11   49    9 o   21.466   4.3138   4.8200   0.9690   4.2609   1.2257   6.9304   4.6264   20.208   3.0328   22.725   8.0771 -2.517313 8.627701 
1 1 1   11   49   10 o   12.176   4.0703  -1.2182   1.4004  -0.7772   1.9446  -2.3531   5.0043   9.8865   4.4948   14.466   6.7872 -4.579181 8.140599 
1 1 1   11   49   11 o   14.311   4.0861   1.4137   1.1374   2.0582   1.5544  -0.3441   4.2394   13.865   4.7003   14.758   6.6853 -0.8930178 8.172259 
1 1 1   11   49   12 o   14.252   4.5689   0.4301   1.5223   0.1690   2.1105   1.1059   5.4620   11.408   4.9608   17.096   7.6739 -5.687448 9.137715 
1 1 1   11   49   13 o   14.474   4.1794   1.1408   1.3011   2.4668   1.7418  -2.7740   5.1425   14.803   4.9756   14.145   6.7167 0.6578245 8.358875 
1 1 1   11   49   14 o   15.335   4.3970   1.8572   1.2740   2.5252   1.6527  -0.3901   5.5603   14.856   4.8467   15.814   7.3378 -0.9576178 8.793924 
1 1 1   11   49   15 o   31.109   4.5721   10.199   1.5247   6.8106   2.0521   19.993   5.9320   24.817   4.1345   37.402   8.1562 -12.58512 9.144245 
1 1 1   11   49   16 o   14.139   4.0400   1.6033   1.2481   2.4453   1.8463  -0.1536   3.8523   14.567   5.1099   13.712   6.2590 0.8550644 8.079974 
1 1 1   11   49   17 o   14.865   4.5559   1.7795   1.3590   1.0322   1.8678   3.7755   4.9889   11.896   4.8892   17.833   7.6890 -5.936883 9.111759 
1 1 1   11   49   18 f   13.046   4.9210   1.7695   1.7510   1.7695   1.7510  ?   ?    13.046   4.9210  ?   ?       ?      ? 
1 1 1   11   49   19 o   11.741   5.3056  -0.0922   2.6542  -0.0922   2.6542  ?   ?    11.741   5.3056  ?   ?       ?      ? 
1 1 1   11   49   20 o   13.385   4.4278   0.0590   1.6633   0.5868   2.2487  -1.4408   6.3898   11.751   5.1155   15.019   7.2287 -3.268196 8.855678 
1 1 1   11   49   21 o   12.002   3.9942  -1.8361   1.6639   0.6881   2.2364  -9.1730   6.5003   11.704   5.0983   12.300   6.1499 -0.5959473 7.988304 
1 1 1   11   50    0 o   16.818   4.9873   1.2160   2.1743   4.0581   3.8707  -2.4269   4.9613   19.076   7.2808   14.559   6.8178 4.517567 9.974550 
1 1 1   11   50    1 f   17.470   5.1837   2.2481   2.0500   0.7219   3.3915   4.5803   5.1825   14.592   6.3162   20.347   8.2211 -5.754792 10.36730 
1 1 1   11   50    2 o   22.136   5.4990   6.1978   2.1801   7.3667   4.0212   4.8138   4.7616   23.887   7.5405   20.384   8.0060 3.503031 10.99796 
1 1 1   11   50    3 o   26.799   5.4116   9.3638   2.1349   9.4372   3.7233   9.2651   5.0043   27.596   6.7847   26.003   8.4326 1.592798 10.82315 
1 1 1   11   50    4 o   18.495   5.3983   3.1639   2.2402   1.9108   3.9352   4.8200   5.2009   16.503   6.9607   20.488   8.2532 -3.984928 10.79660 
1 1 1   11   50    5 o   19.679   5.2412   3.9242   2.2214   7.3236   4.1595   0.0276   4.7677   23.567   7.6889   15.791   7.1249 7.775738 10.48246 
1 1 1   11   50    6 o   14.041   4.4714  -0.3298   1.8707   0.0123   3.4529  -0.7342   4.0827   13.856   6.1634   14.226   6.4796 -0.3699512 8.942728 
1 1 1   11   50    7 o   15.181   4.7546  -0.1225   2.1145   2.1596   3.5850  -3.4038   5.1548   16.256   6.7373   14.106   6.7107 2.150451 9.509221 
1 1 1   11   50    8 o   14.765   4.6091   0.7980   1.5612   1.1274   2.1750  -0.0399   5.5327   12.954   5.2919   16.575   7.5480 -3.620850 9.218243 
1 1 1   11   50    9 o   17.516   4.3350   2.9812   1.1045   3.5942   1.3670   0.4024   5.7508   18.000   3.9070   17.032   7.7398 0.9672623 8.670053 
1 1 1   11   50   10 o   15.947   4.5761   2.1776   1.1334   2.0367   1.4285   2.7187   5.4866   13.650   4.5059   18.245   7.9662 -4.595681 9.152242 
1 1 1   11   50   11 o   16.290   4.8377   1.9339   1.2348   0.3901   1.5944   7.2346   5.4743   10.430   4.4164   22.151   8.6087 -11.72073 9.675456 
1 1 1   11   50   12 o   31.797   4.4417   12.150   1.3656   11.677   1.8401   13.514   5.2961   33.428   2.7524   30.166   8.4463 3.261824 8.883406 
1 1 1   11   50   13 o   13.442   4.1512   0.7818   1.2585   1.3179   1.7203  -0.6789   4.6879   12.270   4.8141   14.614   6.7643 -2.343972 8.302499 
1 1 1   11   50   14 o   17.120   5.0321   2.7492   1.2827   1.1704   1.6343   8.5094   5.9627   11.783   4.6705   22.457   8.9149 -10.67431 10.06427 
1 1 1   11   50   15 f   22.928   5.2123   6.9358   1.5593   5.4282   2.1166   11.154   5.9228   21.072   5.0752   24.784   9.1058 -3.711876 10.42465 
1 1 1   11   50   16 o   11.824   4.9923   0.7834   2.0275   0.7834   2.0275  ?   ?    11.824   4.9923  ?   ?       ?      ? 
1 1 1   11   50   17 o   24.093   5.3191   7.2346   2.4945   7.2346   2.4945  ?   ?    24.093   5.3191  ?   ?       ?      ? 
1 1 1   11   50   18 o   8.5454   4.0657  -1.7142   1.8924  -1.7142   1.8924  ?   ?    8.5454   4.0657  ?   ?       ?      ? 
1 1 1   11   50   19 o   12.259   5.2519   0.9523   2.3009   0.9523   2.3009  ?   ?    12.259   5.2519  ?   ?       ?      ? 
1 1 1   11   51    0 o   12.302   4.0572   1.6005   1.1581   1.6005   1.1581  ?   ?    12.302   4.0572  ?   ?       ?      ? 
1 1 1   11   51    1 o   31.006   5.8355   13.046   2.5611   11.167   4.5158   15.507   5.9167   28.992   7.6687   33.020   8.7981 -4.027071 11.67110 
1 1 1   11   51    2 o   14.383   4.7380  -1.7005   2.2845  -0.9370   3.7847  -2.8631   5.7631   13.590   6.2035   15.176   7.1631 -1.586018 9.475921 
1 1 1   11   51    3 o   15.153   4.9382  -1.5688   2.3900  -4.5373   4.2148   2.3194   5.5204   12.075   5.8263   18.230   7.9749 -6.154673 9.876465 
1 1 1   11   51    4 o   17.226   5.2950   1.9043   2.3211   1.6189   3.9414   2.3132   5.6463   16.097   6.8843   18.355   8.0471 -2.257101 10.59008 
1 1 1   11   51    5 f   26.528   5.6542   9.6084   2.3057   10.012   4.1656   9.1085   5.1640   27.714   7.3812   25.342   8.5672 2.372150 11.30834 
1 1 1   11   51    6 o   17.386   5.1675   2.5335   2.1562   3.1457   3.8431   1.7510   4.9121   17.607   7.0937   17.166   7.5160 0.4404984 10.33494 
1 1 1   11   51    7 o   33.014   4.7329   14.792   2.1575   20.287   3.8123   7.6278   4.9705   42.885   4.4449   23.144   8.3574 19.74086 9.465861 
1 1 1   11   51    8 o   15.816   4.6198   1.6325   1.7310   3.2072   2.5774  -1.5882   5.2715   16.668   6.0182   14.963   7.0109 1.705091 9.239650 
1 1 1   11   51    9 o   16.809   4.5771   2.6964   1.0960   2.7279   1.3363   2.5528   6.0948   15.461   4.2092   18.156   8.1291 -2.694793 9.154216 
1 1 1   11   51   10 o   18.330   4.9277   3.0905   1.1349   1.3578   1.4316   9.7198   5.4774   11.919   4.4591   24.741   8.7891 -12.82170 9.855494 
1 1 1   11   51   11 o   17.151   3.9790   2.9419   1.1860   4.4145   1.5176  -2.3255   5.4282   19.793   3.9736   14.510   6.8951 5.283025 7.958100 
1 1 1   11   51   12 o   17.940   4.8335   3.6181   1.2812   3.1242   1.6343   5.4098   5.9290   16.231   4.7405   19.650   8.4249 -3.419046 9.667037 
1 1 1   11   51   13 o   15.505   3.8763   1.8377   1.2917   4.0612   1.7480  -4.4575   4.9490   18.385   4.7280   12.625   6.1439 5.759509 7.752508 
1 1 1   11   51   14 o   16.363   4.2937   2.0341   1.5836   4.5435   2.1873  -4.5496   5.7385   19.083   5.4555   13.643   6.6317 5.440256 8.587317 
1 1 1   11   51   15 o   25.800   5.0915   8.8066   1.5635   7.6155   2.0828   12.392   6.2699   26.100   3.9900   25.499   9.3688 0.6011524 10.18306 
1 1 1   11   51   16 o   11.216   4.9517   0.2273   2.1750   0.2273   2.1750  ?   ?    11.216   4.9517  ?   ?       ?      ? 
1 1 1   11   51   17 o   10.666   4.9624  -1.0537   2.5651  -1.0537   2.5651  ?   ?    10.666   4.9624  ?   ?       ?      ? 
1 1 1   11   51   18 o   14.941   5.3833   2.7832   2.0613   2.7832   2.0613  ?   ?    14.941   5.3833  ?   ?       ?      ? 
1 1 1   11   52    0 o   13.134   5.5033   0.9830   2.4330   0.9830   2.4330  ?   ?    13.134   5.5033  ?   ?       ?      ? 
1 1 1   11   52    1 o   17.105   5.2113   1.8128   2.3652   3.5236   4.1718  -0.4270   5.4620   18.157   7.3597   16.054   7.3800 2.103029 10.42255 
1 1 1   11   52    2 o   29.969   5.7472   12.056   2.4295   8.2207   4.0305   17.876   6.1163   24.640   7.5044   35.299   8.7065 -10.65880 11.49432 
1 1 1   11   52    3 o   13.482   4.4325  -1.6115   2.0344  -2.7648   3.8123  -0.2918   4.3622   12.227   5.7951   14.737   6.7086 -2.510598 8.864985 
1 1 1   11   52    4 o   19.005   5.4084   4.3267   2.2075   3.6587   4.0427   5.1302   4.8630   18.038   7.2722   19.972   8.0075 -1.934565 10.81689 
1 1 1   11   52    5 o   17.240   5.2148   2.6427   2.2122   1.5667   3.9199   4.0366   5.0780   15.643   6.7809   18.838   7.9244 -3.194804 10.42959 
1 1 1   11   52    6 o   45.635   4.0594   24.708   2.5183   23.983   4.3561   25.700   5.9689   46.036   4.7312   45.235   6.5977 0.8011780 8.118736 
1 1 1   11   52    7 o   14.874   4.5911   0.5832   1.9285   2.5528   3.2440  -2.3040   4.7555   15.979   6.4846   13.768   6.5010 2.211633 9.182210 
1 1 1   11   52    8 o   22.950   5.8710   7.8953   2.3888   7.3144   3.9414   8.7890   6.0641   22.752   7.4845   23.148   9.0474 -0.3954182 11.74196 
1 1 1   11   52    9 o   13.540   4.4455  -0.1073   1.6245  -0.4055   2.3194   0.5898   5.4221   11.006   4.9675   16.073   7.3739 -5.067189 8.890969 
1 1 1   11   52   10 o   13.781   4.0623   1.4498   1.1559   1.7971   1.6067   0.5591   4.1195   12.996   4.7457   14.565   6.5944 -1.568686 8.124535 
1 1 1   11   52   11 o   16.894   4.4219   3.3700   1.5114   3.3700   1.5114  ?   ?    16.894   4.4219  ?   ?       ?      ? 
1 1 1   11   52   12 o   27.689   3.4061   8.2729   1.8862   8.2729   1.8862  ?   ?    27.689   3.4061  ?   ?       ?      ? 
1 1 1   11   52   13 o   12.014   4.7382   1.3056   1.6742   1.3056   1.6742  ?   ?    12.014   4.7382  ?   ?       ?      ? 
1 1 1   11   52   14 o   12.172   5.0850   1.0813   2.0675   1.0813   2.0675  ?   ?    12.172   5.0850  ?   ?       ?      ? 
1 1 1   11   52   15 o   11.033   4.7480   0.5222   1.8954   0.5222   1.8954  ?   ?    11.033   4.7480  ?   ?       ?      ? 
1 1 1   11   52   16 o   13.924   4.2337   0.5142   1.5930   2.6481   2.1750  -5.3268   5.9535   14.782   5.5029   13.066   6.4354 1.715580 8.467368 
1 1 1   11   53    0 o   21.185   5.0160   5.3238   2.0951   5.3238   2.0951  ?   ?    21.185   5.0160  ?   ?       ?      ? 
1 1 1   11   53    1 o   34.754   3.0894   12.767   2.1473   12.767   2.1473  ?   ?    34.754   3.0894  ?   ?       ?      ? 
1 1 1   11   53    2 o   15.528   4.8994   0.6802   2.2364   2.1995   3.8246  -1.4592   5.3852   16.076   6.8254   14.980   7.0308 1.095953 9.798829 
1 1 1   11   53    3 o   12.781   4.2904  -2.4957   2.0535  -3.2655   3.7724  -1.5759   4.5066   11.728   5.6226   13.834   6.4820 -2.106105 8.580757 
1 1 1   11   53    4 o   20.929   5.1879   6.0171   1.8961   7.1578   4.0643   5.0196   3.5543   22.394   7.6003   19.463   7.0633 2.930899 10.37574 
1 1 1   11   53    5 o   38.575   5.4747   20.476   2.8566   17.916   5.1886   23.611   6.3560   36.322   7.3991   40.828   8.0710 -4.505756 10.94938 
1 1 1   11   53    6 o   11.955   4.1831  -5.0456   2.1513  -5.8153   3.3976  -3.7171   5.8644   9.7053   4.7915   14.204   6.8582 -4.499050 8.366200 
1 1 1   11   53    7 o   20.514   7.4569   6.1379   3.9629   6.1379   3.9629  ?   ?    20.514   7.4569  ?   ?       ?      ? 
1 1 1   11   53    8 o   17.597   6.8519   4.0427   3.4714   4.0427   3.4714  ?   ?    17.597   6.8519  ?   ?       ?      ? 
1 1 1   11   53    9 o   13.831   4.5481  -0.8051   2.1379   0.2335   3.7478  -2.1842   4.9766   13.860   6.2817   13.803   6.5788 0.5671310E-01 9.096228 
1 1 1   11   53   10 o   23.949   3.5468   6.2331   1.6988   6.2331   1.6988  ?   ?    23.949   3.5468  ?   ?       ?      ? 
1 1 1   11   53   11 o   10.435   3.2148  -0.0282   0.9304   0.9431   1.6312  -1.3179   2.1658   11.247   4.5867   9.6224   4.5058 1.624377 6.429658 
1 1 1   11   53   12 o   14.328   4.9811   2.4299   1.7510   2.4299   1.7510  ?   ?    14.328   4.9811  ?   ?       ?      ? 
1 1 1   11   53   13 o   10.339   4.7642  -0.8018   2.2917  -0.8018   2.2917  ?   ?    10.339   4.7642  ?   ?       ?      ? 
1 1 1   11   53   14 o   20.503   5.3845   5.4036   2.2364   5.4036   2.2364  ?   ?    20.503   5.3845  ?   ?       ?      ? 
1 1 1   11   53   15 f   15.465   5.5269   3.0904   2.1688   3.0904   2.1688  ?   ?    15.465   5.5269  ?   ?       ?      ? 
1 1 1   11   54    0 f   13.886   5.5605   1.8401   2.3409   1.8401   2.3409  ?   ?    13.886   5.5605  ?   ?       ?      ? 
1 1 1   11   54    1 o   23.297   4.8897   6.4788   2.2057   6.4788   2.2057  ?   ?    23.297   4.8897  ?   ?       ?      ? 
1 1 1   11   54    2 o   21.666   4.9391   6.6103   1.7313   7.9350   3.6465   5.4129   3.2963   23.577   7.1294   19.755   6.8375 3.822567 9.878243 
1 1 1   11   54    3 o   19.314   5.2774   5.0039   1.8449   3.0474   2.8355   8.6477   5.2808   16.018   6.2018   22.609   8.5405 -6.590927 10.55474 
1 1 1   11   54    4 o   12.807   4.1640  -0.1380   1.5256   0.9830   4.2670  -0.7619   2.3747   14.954   6.7440   10.660   4.8859 4.294278 8.327908 
1 1 1   11   54    5 o   23.532   4.6125   6.3859   1.8732   16.303   4.8077   0.0553   3.0689   34.334   7.2286   12.729   5.7312 21.60469 9.224968 
1 1 1   11   54    6 f   16.413   4.9852   0.5584   2.2700  -4.9459   4.1011   7.3820   5.0842   11.270   5.5047   21.557   8.3131 -10.28659 9.970390 
1 1 1   11   54    7 o   26.800   8.2249   11.228   4.8292   11.228   4.8292  ?   ?    26.800   8.2249  ?   ?       ?      ? 
1 1 1   11   54    8 o   12.239   5.8678  -2.7740   4.1103  -2.7740   4.1103  ?   ?    12.239   5.8678  ?   ?       ?      ? 
1 1 1   11   54    9 o   14.155   5.7726   2.0060   2.5835   2.0060   2.5835  ?   ?    14.155   5.7726  ?   ?       ?      ? 
1 1 1   11   54   10 o   10.135   4.3644   0.3348   1.6036   0.3348   1.6036  ?   ?    10.135   4.3644  ?   ?       ?      ? 
1 1 1   11   54   11 o   14.653   3.3538   2.2140   0.9642   4.3776   1.8186  -0.2273   2.0521   18.902   4.8000   10.404   4.6852 8.498545 6.707532 
1 1 1   11   54   12 o   16.515   4.1074   2.4082   1.4151   7.6493   3.2809  -1.5667   2.4883   22.992   6.7172   10.039   4.7290 12.95331 8.214890 
1 1 1   11   54   13 o   10.461   4.8064  -0.5683   2.3132  -0.5683   2.3132  ?   ?    10.461   4.8064  ?   ?       ?      ? 
1 1 1   11   55    0 o   15.992   4.7097   3.0382   1.6067   3.0382   1.6067  ?   ?    15.992   4.7097  ?   ?       ?      ? 
1 1 1   11   55    1 f   8.5863   4.1215  -2.2702   2.0429  -2.2702   2.0429  ?   ?    8.5863   4.1215  ?   ?       ?      ? 
1 1 1   11   55    2 o   17.940   6.4112   4.2179   2.9184   4.2179   2.9184  ?   ?    17.940   6.4112  ?   ?       ?      ? 
1 1 1   11   55    3 o   16.490   7.2850   2.4883   4.7186   2.4883   4.7186  ?   ?    16.490   7.2850  ?   ?       ?      ? 
1 1 1   11   55    4 o   17.283   7.3620   3.6741   4.4759   3.6741   4.4759  ?   ?    17.283   7.3620  ?   ?       ?      ? 
1 1 1   11   55    5 f   12.188   4.0460  -1.0331   1.6534  -1.2564   4.3684  -0.8970   2.6604   13.345   6.2807   11.032   5.1022 2.313826 8.091935 
1 1 1   11   55    6 o   20.223   7.5803   0.0000   0.0000  ?   ?    6.3836   4.1411  ?   ?    20.223   7.5803      ?      ? 
1 1 1   11   55    7 o   15.480   4.9567   1.5579   2.3356   1.8002   4.2516   1.2626   5.1825   15.334   6.8295   15.626   7.1856 -0.2920141 9.913322 
1 1 1   11   55    8 f   11.273   5.4713  -3.7355   3.8799  -3.7355   3.8799  ?   ?    11.273   5.4713  ?   ?       ?      ? 
1 1 1   11   55    9 o   12.338   5.4879   0.4362   2.7371   0.4362   2.7371  ?   ?    12.338   5.4879  ?   ?       ?      ? 
1 1 1   11   55   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   56    0 o   22.339   5.2069   6.2269   2.2856   6.2269   2.2856  ?   ?    22.339   5.2069  ?   ?       ?      ? 
1 1 1   11   56    1 o   25.822   5.9481   8.7337   3.0106   8.7337   3.0106  ?   ?    25.822   5.9481  ?   ?       ?      ? 
1 1 1   11   56    2 o   9.0170   4.2332  -1.3670   1.9569  -1.3670   1.9569  ?   ?    9.0170   4.2332  ?   ?       ?      ? 
1 1 1   11   56    3 o   21.737   4.8394   5.7539   2.0490   5.7539   2.0490  ?   ?    21.737   4.8394  ?   ?       ?      ? 
1 1 1   11   56    4 o   13.770   6.3909  -0.1935   4.2209  -0.1935   4.2209  ?   ?    13.770   6.3909  ?   ?       ?      ? 
1 1 1   11   56    5 o   11.916   5.4100   0.0000   0.0000  ?   ?   -0.0922   2.7955  ?   ?    11.916   5.4100      ?      ? 
1 1 1   11   56    6 o   11.510   5.2997   0.0000   0.0000  ?   ?   -0.5560   2.8293  ?   ?    11.510   5.2997      ?      ? 
1 1 1   11   56    7 o   16.570   7.0341   3.6710   4.0612   3.6710   4.0612  ?   ?    16.570   7.0341  ?   ?       ?      ? 
1 1 1   11   57    0 o   9.4222   4.5736  -3.0996   2.7126  -3.0996   2.7126  ?   ?    9.4222   4.5736  ?   ?       ?      ? 
1 1 1   11   57    1 o   17.669   6.4107   4.4544   2.9276   4.4544   2.9276  ?   ?    17.669   6.4107  ?   ?       ?      ? 
1 1 1   11   57    2 o   16.008   5.9267   3.4068   2.5160   3.4068   2.5160  ?   ?    16.008   5.9267  ?   ?       ?      ? 
1 1 1   12    0    0 o  123.564   2.1482  152.829   5.3053  152.829   5.3053  152.829   5.3053  123.564   2.1482  123.564   2.1482 0.000000 0.000000 
1 1 1   12    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    5 o   79.810   3.5369   64.082   5.6218   64.082   5.6218   64.082   5.6218   79.810   3.5369   79.810   3.5369 0.000000 0.000000 
1 1 1   12    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    7 o   63.666   2.4007   40.710   3.0474   40.710   3.0474   40.710   3.0474   63.666   2.4007   63.666   2.4007 0.000000 0.000000 
1 1 1   12    0    8 o  108.843   2.0351  118.601   4.4267  118.601   4.4267  118.601   4.4267  108.843   2.0351  108.843   2.0351 0.000000 0.000000 
1 1 1   12    0    9 o  355.358   4.6583  1264.00   33.095  1264.00   33.095  1264.00   33.095  355.358   4.6583  355.358   4.6583 0.000000 0.000000 
1 1 1   12    0   10 o   95.150   1.7690   90.636   3.3638   90.636   3.3638   90.636   3.3638   95.150   1.7690   95.150   1.7690 0.000000 0.000000 
1 1 1   12    0   11 o  183.311   2.5417  336.289   9.3143  336.289   9.3143  336.289   9.3143  183.311   2.5417  183.311   2.5417 0.000000 0.000000 
1 1 1   12    0   12 o  111.152   1.8833  123.669   4.1841  123.669   4.1841  123.669   4.1841  111.152   1.8833  111.152   1.8833 0.000000 0.000000 
1 1 1   12    0   13 f  248.379   3.3847  617.573   16.807  617.573   16.807  617.573   16.807  248.379   3.3847  248.379   3.3847 0.000000 0.000000 
1 1 1   12    0   14 o   46.790   1.7849   21.992   1.6650   21.992   1.6650   21.992   1.6650   46.790   1.7849   46.790   1.7849 0.000000 0.000000 
1 1 1   12    0   15 o   29.800   2.4923   9.0685   1.4653   9.0685   1.4653   9.0685   1.4653   29.800   2.4923   29.800   2.4923 0.000000 0.000000 
1 1 1   12    0   16 o  208.031   3.3282  433.422   13.839  433.422   13.839  433.422   13.839  208.031   3.3282  208.031   3.3282 0.000000 0.000000 
1 1 1   12    0   17 o   7.3567   4.4521   0.5468   1.1796   0.5468   1.1796   0.5468   1.1796   7.3567   4.4521   7.3567   4.4521 0.000000 0.000000 
1 1 1   12    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   19 o   69.692   2.1445   48.725   2.9829   48.725   2.9829   48.725   2.9829   69.692   2.1445   69.692   2.1445 0.000000 0.000000 
1 1 1   12    0   20 o   36.145   1.9151   13.179   1.3763   13.179   1.3763   13.179   1.3763   36.145   1.9151   36.145   1.9151 0.000000 0.000000 
1 1 1   12    0   21 o   30.993   3.4439   9.9686   2.0890   9.9686   2.0890   9.9686   2.0890   30.993   3.4439   30.993   3.4439 0.000000 0.000000 
1 1 1   12    0   22 o   65.037   1.8834   42.424   2.4453   42.424   2.4453   42.424   2.4453   65.037   1.8834   65.037   1.8834 0.000000 0.000000 
1 1 1   12    0   23 o   66.697   2.2487   44.673   2.9921   44.673   2.9921   44.673   2.9921   66.697   2.2487   66.697   2.2487 0.000000 0.000000 
1 1 1   12    0   24 o   7.6198   4.4621   0.7096   1.1182   0.7096   1.1182   0.7096   1.1182   7.6198   4.4621   7.6198   4.4621 0.000000 0.000000 
1 1 1   12    0   25 o   55.653   1.7314   31.089   1.9231   31.089   1.9231   31.089   1.9231   55.653   1.7314   55.653   1.7314 0.000000 0.000000 
1 1 1   12    0   26 o  139.180   2.0493  194.129   5.7016  194.129   5.7016  194.129   5.7016  139.180   2.0493  139.180   2.0493 0.000000 0.000000 
1 1 1   12    0   27 o   68.117   1.7547   46.553   2.3869   46.553   2.3869   46.553   2.3869   68.117   1.7547   68.117   1.7547 0.000000 0.000000 
1 1 1   12    0   28 o   27.505   2.8469   7.8367   1.5360   7.8367   1.5360   7.8367   1.5360   27.505   2.8469   27.505   2.8469 0.000000 0.000000 
1 1 1   12    0   29 o   48.065   1.9919   23.273   1.9077   23.273   1.9077   23.273   1.9077   48.065   1.9919   48.065   1.9919 0.000000 0.000000 
1 1 1   12    0   30 o   7.3357   4.7283   0.1321   1.5514   0.1321   1.5514   0.1321   1.5514   7.3357   4.7283   7.3357   4.7283 0.000000 0.000000 
1 1 1   12    0   31 o   11.968   6.0202   2.1842   1.7572   2.1842   1.7572   2.1842   1.7572   11.968   6.0202   11.968   6.0202 0.000000 0.000000 
1 1 1   12    0   32 o   48.408   2.3793   23.743   2.2917   23.743   2.2917   23.743   2.2917   48.408   2.3793   48.408   2.3793 0.000000 0.000000 
1 1 1   12    0   33 o   56.733   2.2877   32.566   2.5866   32.566   2.5866   32.566   2.5866   56.733   2.2877   56.733   2.2877 0.000000 0.000000 
1 1 1   12    0   34 o   6.4068   4.3608  -0.6666   1.6282  -0.6666   1.6282  -0.6666   1.6282   6.4068   4.3608   6.4068   4.3608 0.000000 0.000000 
1 1 1   12    0   35 o   49.981   2.5994   25.476   2.5835   25.476   2.5835   25.476   2.5835   49.981   2.5994   49.981   2.5994 0.000000 0.000000 
1 1 1   12    0   36 o   14.905   5.8863   3.2133   1.6804   3.2133   1.6804   3.2133   1.6804   14.905   5.8863   14.905   5.8863 0.000000 0.000000 
1 1 1   12    0   37 o   19.118   5.8267   4.7647   1.9415   4.7647   1.9415   4.7647   1.9415   19.118   5.8267   19.118   5.8267 0.000000 0.000000 
1 1 1   12    0   38 o   7.0259   4.4302   0.3840   1.2872   0.3840   1.2872   0.3840   1.2872   7.0259   4.4302   7.0259   4.4302 0.000000 0.000000 
1 1 1   12    0   39 o   63.345   2.8421   41.447   3.5850   41.447   3.5850   41.447   3.5850   63.345   2.8421   63.345   2.8421 0.000000 0.000000 
1 1 1   12    0   40 o   11.532   5.6610   2.1811   1.5391   2.1811   1.5391   2.1811   1.5391   11.532   5.6610   11.532   5.6610 0.000000 0.000000 
1 1 1   12    0   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1    0 f  339.254   3.2275  1145.65   15.411  1272.40   33.350  1036.77   28.649  356.603   4.6760  321.904   4.4500 34.69885 6.455037 
1 1 1   12    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1    5 o  716.902   8.2253   0.0000   0.0000  ?   ?   5149.31  117.934  ?   ?   716.902   8.2253      ?      ? 
1 1 1   12    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1    7 o  302.233   5.6788  914.340   34.326  914.340   34.326  ?   ?   302.233   5.6788  ?   ?       ?      ? 
1 1 1   12    1    8 o  155.290   1.6879  241.213   3.7064  245.941   7.4250  236.501   7.4004  156.810   2.3675  153.771   2.4063 3.039444 3.375731 
1 1 1   12    1    9 o  477.223   4.1107  2280.79   27.739  2303.97   55.179  2257.35   55.781  479.669   5.7518  474.776   5.8745 4.892151 8.221486 
1 1 1   12    1   10 o  263.081   2.4547  680.395   8.9848  565.278   15.775  832.726   20.874  237.689   3.3183  288.474   3.6180 -50.78464 4.909348 
1 1 1   12    1   11 o  384.422   3.4769  1479.56   18.898  1529.14   38.385  1431.48   37.223  390.765   4.9115  378.079   4.9227 12.68600 6.953817 
1 1 1   12    1   12 o   35.693   1.2807   12.463   0.6244   8.1531   1.0813   18.352   1.4776   28.550   1.8938   42.835   1.7248 -14.28490 2.561497 
1 1 1   12    1   13 f  226.285   2.3753  507.783   7.5125  459.491   13.486  568.516   16.961  214.265   3.1471  238.304   3.5586 -24.03934 4.750521 
1 1 1   12    1   14 o  146.689   1.8573  215.240   3.8494  201.391   7.5233  229.752   7.8827  141.858   2.6517  151.520   2.6012 -9.661819 3.714546 
1 1 1   12    1   15 o  355.613   3.2701  1267.76   16.440  1272.03   33.436  1263.64   32.342  356.188   4.6935  355.038   4.5547 1.150330 6.540240 
1 1 1   12    1   16 o  191.277   2.0152  365.010   5.4296  341.661   10.174  391.729   11.643  184.747   2.7536  197.807   2.9430 -13.05962 4.030341 
1 1 1   12    1   17 o  188.607   1.9692  355.868   5.2261  360.692   11.142  351.605   9.8427  189.798   2.9353  187.415   2.6259 2.382111 3.938420 
1 1 1   12    1   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1   19 o  298.410   2.6731  892.294   11.278  905.490   22.966  879.562   22.158  300.570   3.8204  296.250   3.7398 4.320374 5.346210 
1 1 1   12    1   20 f  256.847   2.5186  661.668   9.1277  672.199   17.673  650.419   18.877  258.987   3.4120  254.707   3.7057 4.279877 5.037251 
1 1 1   12    1   21 o  391.448   3.5260  1539.72   19.482  1526.55   37.518  1553.94   40.526  389.777   4.8128  393.120   5.1544 -3.342529 7.051992 
1 1 1   12    1   22 f  154.019   1.6425  237.601   3.5766  243.785   7.1424  231.398   7.1639  156.030   2.2888  152.008   2.3564 4.021683 3.285004 
1 1 1   12    1   23 o  225.480   2.3138  509.953   7.3509  514.885   15.517  505.513   13.968  226.477   3.4257  224.482   3.1112 1.995773 4.627632 
1 1 1   12    1   24 o  163.883   1.7798  269.557   4.1008  272.416   7.7476  266.342   8.7122  164.837   2.3501  162.928   2.6736 1.909561 3.559651 
1 1 1   12    1   25 o   92.316   1.4445   85.266   1.8819   77.405   3.6065   93.843   3.9352   87.874   2.0521   96.758   2.0335 -8.884018 2.889004 
1 1 1   12    1   26 o  113.107   1.4767  128.132   2.3514  124.735   4.4237  131.985   5.0196  111.527   1.9832  114.687   2.1884 -3.160027 2.953364 
1 1 1   12    1   27 o   72.028   1.2882   52.178   1.3057   55.173   2.5283   48.980   2.7003   74.185   1.7040   69.872   1.9323 4.312752 2.576347 
1 1 1   12    1   28 f   34.509   1.7896   11.846   0.8544   8.4511   1.5299   16.140   1.9354   28.965   2.6408   40.053   2.4160 -11.08764 3.579253 
1 1 1   12    1   29 o   76.483   1.4154   58.771   1.5306   60.641   3.0781   56.921   3.0443   77.697   1.9809   75.268   2.0223 2.428139 2.830841 
1 1 1   12    1   30 o   70.764   1.3110   50.323   1.3114   50.531   2.5805   50.107   2.6665   70.919   1.8193   70.608   1.8882 0.3108368 2.622075 
1 1 1   12    1   31 o  105.504   1.4560  112.162   2.1701  110.770   4.4360  113.495   4.2486  104.842   2.1156  106.166   2.0009 -1.324760 2.911902 
1 1 1   12    1   32 o   81.028   1.4093   66.184   1.6142   64.239   3.1519   68.226   3.3085   79.815   1.9745   82.242   2.0115 -2.426910 2.818628 
1 1 1   12    1   33 o   60.256   1.4149   36.846   1.1986   40.560   2.3624   33.021   2.4330   63.393   1.8633   57.119   2.1298 6.274307 2.829796 
1 1 1   12    1   34 o   40.957   1.8913   17.123   1.0909   16.896   2.0644   17.378   2.3132   40.712   2.5353   41.201   2.8072 -0.4885902 3.782665 
1 1 1   12    1   35 o   51.096   1.7371   26.663   1.2544   26.607   2.5620   26.717   2.4576   51.019   2.5109   51.172   2.4013 -0.1533356 3.474294 
1 1 1   12    1   36 f   39.648   1.6154   16.081   0.9041   16.451   1.7633   15.692   1.8555   40.149   2.1960   39.147   2.3699 1.001698 3.230892 
1 1 1   12    1   37 f   45.808   1.8886   21.695   1.2209   21.618   2.3531   21.777   2.5375   45.779   2.5701   45.836   2.7680 -0.5701828E-01 3.777196 
1 1 1   12    1   38 o   40.292   1.7968   16.803   1.0199   14.660   1.9476   19.160   2.1412   37.570   2.5920   43.014   2.4889 -5.443871 3.593520 
1 1 1   12    1   39 o   30.111   2.8304   10.090   1.1927   11.575   2.3808   8.5985   2.3900   32.589   3.6528   27.634   4.3245 4.955240 5.660717 
1 1 1   12    1   40 o   44.527   1.9779   21.000   1.2403   23.264   2.4945   18.761   2.4668   47.042   2.6513   42.013   2.9358 5.028988 3.955823 
1 1 1   12    1   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2    5 o  538.594   4.5998  2902.24   35.013  2766.45   68.195  3045.52   71.958  525.658   6.4867  551.530   6.5235 -25.87231 9.199627 
1 1 1   12    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2    7 o  300.899   3.9096  906.693   16.625  867.968   33.273  945.364   33.227  294.469   5.6496  307.330   5.4057 -12.86118 7.819208 
1 1 1   12    2    8 o  352.614   3.2251  1242.98   16.062  1200.91   30.941  1288.39   33.399  346.421   4.4658  358.807   4.6541 -12.38562 6.450171 
1 1 1   12    2    9 o  419.182   3.6295  1756.93   21.491  1674.77   41.432  1845.47   44.651  409.018   5.0648  429.345   5.2000 -20.32648 7.258917 
1 1 1   12    2   10 o  421.639   3.6571  1780.30   21.805  1788.45   43.407  1772.06   43.816  422.613   5.1356  420.664   5.2079 1.949310 7.314160 
1 1 1   12    2   11 o   27.149   1.5909   7.5741   0.5350   13.637   1.2472   3.0198   0.9370   36.925   1.6889   17.374   2.6965 19.55089 3.181721 
1 1 1   12    2   12 o  301.471   2.7717  908.811   11.805  955.305   24.462  865.446   22.816  308.911   3.9594  294.030   3.8798 14.88089 5.543487 
1 1 1   12    2   13 o  230.499   2.3647  527.995   7.6364  484.300   13.864  581.575   17.000  219.971   3.1513  241.026   3.5267 -21.05443 4.729500 
1 1 1   12    2   14 o  168.807   1.8174  284.351   4.3035  296.052   9.4034  274.477   7.9350  171.992   2.7337  165.622   2.3955 6.369843 3.634755 
1 1 1   12    2   15 o  371.006   3.3644  1380.02   17.642  1388.62   36.081  1371.79   34.520  372.118   4.8480  369.895   4.6662 2.223053 6.728789 
1 1 1   12    2   16 o  155.790   1.8697  242.645   4.1141  232.784   7.9196  253.305   8.5617  152.503   2.5965  159.078   2.6910 -6.574600 3.739472 
1 1 1   12    2   17 o   61.195   1.1609   37.455   0.9969   37.574   2.1504   37.352   1.8586   61.283   1.7545   61.106   1.5208 0.1771545 2.321833 
1 1 1   12    2   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2   19 o   93.977   1.3539   88.346   1.7927   77.135   3.4652  100.362   3.7140   87.799   1.9734  100.154   1.8542 -12.35432 2.707795 
1 1 1   12    2   20 o  348.754   3.1275  1219.46   15.410  1164.77   29.798  1278.04   31.915  340.678   4.3734  356.830   4.4720 -16.15182 6.255030 
1 1 1   12    2   21 o  376.263   3.4687  1418.87   18.408  1529.68   39.021  1319.90   34.849  390.094   5.0014  362.432   4.8076 27.66241 6.937398 
1 1 1   12    2   22 o   99.623   1.3496   98.577   1.8844   89.503   3.4222  109.695   4.1933   94.565   1.8094  104.680   2.0029 -10.11507 2.699195 
1 1 1   12    2   23 o  113.360   1.6192  128.682   2.5949  133.211   5.2900  124.321   5.0934  115.317   2.2937  111.403   2.2860 3.913857 3.238328 
1 1 1   12    2   24 o  184.934   2.0713  341.815   5.3564  325.785   9.7259  361.464   11.922  180.186   2.6989  189.681   3.1428 -9.494766 4.142552 
1 1 1   12    2   25 o  154.172   1.6780  238.397   3.6524  240.448   7.5786  236.488   7.0502  154.796   2.4479  153.548   2.2958 1.247986 3.356034 
1 1 1   12    2   26 o   70.201   1.2777   49.420   1.2554   60.647   2.6481   39.300   2.3869   77.795   1.7019   62.608   1.9063 15.18742 2.555487 
1 1 1   12    2   27 o   29.832   1.6851   8.9072   0.6951   6.2884   1.2718   12.064   1.5329   25.006   2.5430   34.659   2.2115 -9.652807 3.370103 
1 1 1   12    2   28 o   76.366   1.3144   58.714   1.4077   61.253   2.6634   55.867   2.9860   78.145   1.7042   74.587   2.0017 3.557289 2.628843 
1 1 1   12    2   29 f   41.557   1.6788   17.347   0.9813   16.804   1.8340   17.971   2.1105   40.873   2.2435   42.240   2.4982 -1.366531 3.357698 
1 1 1   12    2   30 f   21.456   2.9306   4.8113   0.8403   5.3453   1.9538   4.4083   1.4746   22.424   4.5151   20.487   3.7373 1.936546 5.861185 
1 1 1   12    2   31 o   17.363   2.9048   3.2647   0.7917   0.8724   1.8002   5.1425   1.4131   12.243   4.8863   22.484   3.1425 -10.24156 5.809561 
1 1 1   12    2   32 o   63.997   1.5525   41.213   1.3996   36.544   2.6296   46.525   2.9921   60.141   2.1862   67.853   2.2049 -7.711666 3.104984 
1 1 1   12    2   33 o   62.034   1.4098   38.821   1.2341   35.236   2.3654   42.731   2.5805   59.042   2.0032   65.026   1.9842 -5.983959 2.819523 
1 1 1   12    2   34 o   40.990   1.8532   17.306   1.0594   19.572   2.0490   14.881   2.1934   43.879   2.3348   38.101   2.8784 5.778645 3.706339 
1 1 1   12    2   35 o   22.697   3.2259   5.8424   1.0151   8.3620   2.0029   3.2532   2.0582   28.298   3.5390   17.096   5.3945 11.20186 6.451717 
1 1 1   12    2   36 o   39.130   1.7810   15.846   0.9737   18.361   1.9292   13.283   1.9661   42.384   2.2759   35.875   2.7401 6.508301 3.562028 
1 1 1   12    2   37 o   37.309   2.2368   14.811   1.1488   18.257   2.2702   11.280   2.3255   42.004   2.7024   32.614   3.5652 9.390175 4.473640 
1 1 1   12    2   38 o   11.923   3.4508   0.8468   0.9456   0.0246   2.1780   1.4776   1.6712   11.283   4.9717   12.562   4.7870 -1.278459 6.901669 
1 1 1   12    2   39 o   45.481   1.8480   21.531   1.1468   20.896   1.9753   22.410   2.7341   44.982   2.1956   45.981   2.9731 -0.9985542 3.695952 
1 1 1   12    2   40 f   17.603   3.8930   3.8950   1.0655   4.0765   2.4084   3.7509   1.9108   17.778   5.8507   17.428   5.1372 0.3491173 7.786040 
1 1 1   12    2   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3    5 o  370.569   3.3669  1369.15   17.575  1475.47   37.709  1276.33   32.916  383.988   4.9102  357.151   4.6082 26.83701 6.733877 
1 1 1   12    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3    7 o  242.736   2.3580  587.541   8.0678  632.033   17.209  548.275   15.188  251.357   3.4233  234.114   3.2437 17.24242 4.715987 
1 1 1   12    3    8 o  295.239   2.7834  872.479   11.561  866.389   24.518  877.912   21.876  294.254   4.1661  296.224   3.6924 -1.970001 5.566877 
1 1 1   12    3    9 o  350.802   3.1834  1232.12   15.777  1248.84   30.901  1214.68   32.234  353.242   4.3739  348.361   4.6266 4.881531 6.366848 
1 1 1   12    3   10 o  370.745   3.2432  1375.37   16.994  1344.00   33.104  1408.46   34.919  366.409   4.5173  375.081   4.6549 -8.672180 6.486490 
1 1 1   12    3   11 o   63.222   1.1134   39.968   0.9951   41.687   2.0214   38.302   1.9599   64.561   1.5655   61.884   1.5836 2.677055 2.226750 
1 1 1   12    3   12 o   41.272   1.1799   17.057   0.6725   16.874   1.5329   17.200   1.1981   41.073   1.8661   41.470   1.4445 -0.3964729 2.359847 
1 1 1   12    3   13 o  186.378   2.0652  346.047   5.4105  323.011   10.005  373.171   11.781  179.662   2.7845  193.095   3.0506 -13.43280 4.130355 
1 1 1   12    3   14 o  113.836   1.5459  129.638   2.4845  130.102   5.1487  129.205   4.8015  114.030   2.2576  113.641   2.1126 0.3898392 3.091885 
1 1 1   12    3   15 o  395.032   3.6295  1563.10   20.217  1618.98   42.719  1512.89   38.382  401.678   5.3176  388.385   4.9412 13.29343 7.258918 
1 1 1   12    3   16 o  164.844   1.7822  271.915   4.1398  273.055   8.7183  270.886   7.8827  165.165   2.6393  164.522   2.3957 0.6435394 3.564397 
1 1 1   12    3   17 o  239.997   2.2238  575.110   7.5026  604.041   16.242  550.272   13.944  245.571   3.3069  234.423   2.9741 11.14783 4.447556 
1 1 1   12    3   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3   19 o  424.498   3.6824  1804.88   22.033  1703.81   41.518  1919.15   46.946  411.930   5.0394  437.066   5.3706 -25.13589 7.364748 
1 1 1   12    3   20 o  105.405   1.3865  110.031   2.0389  123.675   4.6449   99.355   3.6342  111.164   2.0892   99.646   1.8235 11.51830 2.773097 
1 1 1   12    3   21 o  167.075   1.8709  276.916   4.3621  308.238   9.9072  252.275   7.7937  175.419   2.8239  158.731   2.4550 16.68861 3.741812 
1 1 1   12    3   22 o  217.639   2.1309  474.434   6.5523  489.735   13.554  460.115   12.684  221.024   3.0661  214.254   2.9601 6.770157 4.261827 
1 1 1   12    3   23 o  271.336   2.5871  739.497   9.9263  754.771   20.036  724.500   19.673  274.114   3.6546  268.558   3.6627 5.555847 5.174129 
1 1 1   12    3   24 o  110.372   1.3974  122.006   2.1804  117.390   4.2824  126.794   4.4421  108.246   1.9781  112.498   1.9743 -4.252327 2.794754 
1 1 1   12    3   25 o  113.842   1.4184  129.661   2.2797  120.081   4.3684  140.117   4.7677  109.453   1.9955  118.230   2.0163 -8.776192 2.836841 
1 1 1   12    3   26 o  120.205   1.4100  144.878   2.3964  148.829   4.8660  141.045   4.7217  121.819   1.9972  118.591   1.9907 3.227524 2.819924 
1 1 1   12    3   27 o  120.144   1.5292  144.145   2.5853  162.530   5.5972  128.363   4.8046  127.215   2.1999  113.072   2.1246 14.14324 3.058319 
1 1 1   12    3   28 o   10.786   2.5935   0.5590   0.5617  -0.8233   1.0138   2.2764   1.2595   6.8318   3.1559   14.740   4.1164 -7.907904 5.186905 
1 1 1   12    3   29 o   21.516   2.7676   5.0401   0.7840   6.5096   1.4469   3.3024   1.7111   25.394   2.8489   17.639   4.7457 7.755226 5.535171 
1 1 1   12    3   30 o   54.421   1.5609   29.746   1.1980   31.755   2.5405   27.952   2.2671   56.147   2.2624   52.696   2.1512 3.450974 3.121864 
1 1 1   12    3   31 o   52.116   1.4985   27.692   1.0602   25.365   2.4576   29.457   1.8647   50.099   2.4527   54.133   1.7223 -4.034218 2.997061 
1 1 1   12    3   32 o   70.110   1.4754   49.655   1.4615   47.450   2.9338   51.843   2.9123   68.541   2.1402   71.679   2.0315 -3.137817 2.950777 
1 1 1   12    3   33 o   53.890   1.4758   29.353   1.1210   33.171   2.3347   25.826   2.1565   57.272   2.0383   50.508   2.1349 6.764511 2.951624 
1 1 1   12    3   34 o   55.127   1.4519   30.914   1.1247   33.973   2.2088   27.740   2.2917   57.966   1.9052   52.287   2.1915 5.679237 2.903853 
1 1 1   12    3   35 o   67.445   1.4896   46.390   1.4107   53.204   2.8447   39.687   2.7986   72.447   1.9633   62.443   2.2409 10.00350 2.979290 
1 1 1   12    3   36 o   13.589   3.5451   1.6890   0.9270   0.8632   2.1012   2.3409   1.6589   12.492   5.1665   14.687   4.8557 -2.194254 7.090166 
1 1 1   12    3   37 o   56.476   1.5981   32.428   1.2624   29.884   2.2794   35.586   2.8293   54.100   2.1067   58.852   2.4037 -4.752655 3.196260 
1 1 1   12    3   38 o   46.342   1.7040   22.194   1.1165   21.476   2.2026   22.932   2.2641   45.578   2.4163   47.106   2.4032 -1.528164 3.407915 
1 1 1   12    3   39 o   31.792   2.3277   10.863   1.0374   8.9180   1.9937   12.973   2.1627   28.698   3.4736   34.886   3.0996 -6.187874 4.655481 
1 1 1   12    3   40 o   30.511   3.0948   10.809   1.2658   12.681   2.4515   8.8105   2.6173   34.006   3.6044   27.016   5.0317 6.990036 6.189505 
1 1 1   12    3   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4    4 o  369.236   4.5577  1354.82   23.488  1473.58   53.060  1260.50   42.145  383.613   6.9158  354.859   5.9382 28.75406 9.115396 
1 1 1   12    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4    7 o  417.535   3.6623  1740.54   21.568  1853.04   45.684  1639.92   40.858  430.276   5.3086  404.794   5.0467 25.48187 7.324687 
1 1 1   12    4    8 o  394.437   3.4646  1556.27   19.314  1605.45   39.693  1509.66   37.620  400.499   4.9555  388.375   4.8432 12.12436 6.929181 
1 1 1   12    4    9 o  117.950   1.3835  139.747   2.2931  127.132   4.7124  151.704   4.4667  112.742   2.0899  123.159   1.8134 -10.41772 2.766977 
1 1 1   12    4   10 o  181.663   1.8527  330.040   4.7578  315.801   9.3512  344.789   9.6860  177.675   2.6315  185.651   2.6087 -7.975983 3.705419 
1 1 1   12    4   11 o  171.723   1.8268  294.804   4.4317  287.622   8.5739  302.487   9.1730  169.561   2.5283  173.884   2.6377 -4.323547 3.653698 
1 1 1   12    4   12 o  317.684   2.9248  1010.41   13.136  1048.74   26.582  972.969   25.971  323.642   4.1067  311.726   4.1656 11.91623 5.849569 
1 1 1   12    4   13 o  192.904   2.0416  372.794   5.5514  381.164   10.694  363.758   11.545  195.165   2.7396  190.642   3.0278 4.523117 4.083285 
1 1 1   12    4   14 o  112.630   1.5012  126.115   2.3739  105.410   4.3960  150.423   5.1610  102.643   2.1414  122.617   2.1045 -19.97411 3.002433 
1 1 1   12    4   15 o  213.873   2.3127  456.403   6.9692  493.025   14.921  424.304   13.077  221.888   3.3622  205.859   3.1763 16.02867 4.625315 
1 1 1   12    4   16 o  149.577   1.7952  223.070   3.7383  215.746   6.7154  232.268   8.4326  146.830   2.2868  152.323   2.7680 -5.492706 3.590444 
1 1 1   12    4   17 o  194.659   2.0487  372.640   5.4899  431.413   13.191  330.744   9.4034  207.547   3.1779  181.772   2.5866 25.77496 4.097479 
1 1 1   12    4   18 o  245.108   2.4476  599.130   8.4359  559.128   15.630  646.035   18.328  236.277   3.3076  253.939   3.6086 -17.66241 4.895178 
1 1 1   12    4   19 o  168.262   1.7913  283.662   4.2567  273.620   8.6507  293.391   8.3804  165.321   2.6163  171.202   2.4475 -5.880829 3.582683 
1 1 1   12    4   20 o  301.321   2.8417  910.169   12.102  882.579   23.562  939.303   24.880  296.640   3.9715  306.002   4.0654 -9.362457 5.683316 
1 1 1   12    4   21 o  182.137   2.0382  332.918   5.2266  344.156   10.039  320.714   10.903  185.368   2.7079  178.906   3.0470 6.462067 4.076403 
1 1 1   12    4   22 o  103.959   1.5280  108.049   2.2430  116.776   4.6664   99.972   4.3192  107.995   2.1605   99.923   2.1613 8.071831 3.055928 
1 1 1   12    4   23 o  110.452   2.0157  122.314   3.1472  116.813   6.1931  127.998   6.3990  107.925   2.8692  112.979   2.8319 -5.053154 4.031384 
1 1 1   12    4   24 o  107.941   1.3859  116.645   2.1135  108.881   4.1134  124.849   4.3469  104.248   1.9729  111.633   1.9469 -7.385696 2.771808 
1 1 1   12    4   25 o   87.832   1.3970   76.342   1.7086   87.543   3.9352   67.747   3.0198   93.439   2.1058   82.225   1.8363 11.21453 2.793961 
1 1 1   12    4   26 o   60.141   1.2884   36.321   1.0889   42.301   2.2426   30.677   2.1166   64.969   1.7259   55.313   1.9133 9.656013 2.576710 
1 1 1   12    4   27 o   25.710   2.0906   6.6639   0.7294   6.6755   1.2534   6.6478   1.7449   25.769   2.4320   25.651   3.4012 0.1178131 4.181227 
1 1 1   12    4   28 o   48.112   1.2227   23.257   0.8302   24.766   1.6497   21.728   1.6712   49.692   1.6599   46.533   1.7957 3.159405 2.445344 
1 1 1   12    4   29 o   21.642   2.4653   5.0185   0.6919   1.7357   1.2411   9.1546   1.5636   13.148   4.1931   30.137   2.5942 -16.98927 4.930688 
1 1 1   12    4   30 o   57.007   1.5864   32.690   1.2728   31.973   2.3931   33.503   2.7187   56.362   2.1230   57.651   2.3579 -1.289162 3.172800 
1 1 1   12    4   31 o   30.173   2.1073   9.3246   0.8751   8.6385   1.9630   9.8765   1.5790   29.096   3.3733   31.249   2.5265 -2.152458 4.214540 
1 1 1   12    4   32 o   37.290   1.9737   14.178   1.0368   12.678   2.0644   15.692   2.0828   35.272   2.9263   39.308   2.6494 -4.035110 3.947494 
1 1 1   12    4   33 o   54.442   1.5225   29.849   1.1658   27.061   2.1565   33.128   2.5375   51.712   2.0851   57.172   2.2192 -5.459335 3.045072 
1 1 1   12    4   34 o   79.024   1.3837   63.175   1.5424   62.930   2.9583   63.443   3.2225   78.902   1.8747   79.147   2.0358 -0.2449570 2.767470 
1 1 1   12    4   35 o   61.652   1.6876   38.622   1.4645   44.504   3.1334   33.460   2.7494   66.048   2.3721   57.256   2.4010 8.792332 3.375139 
1 1 1   12    4   36 o   46.711   1.7259   22.524   1.1201   20.871   2.4361   23.931   2.0736   44.979   2.7081   48.443   2.1403 -3.463978 3.451705 
1 1 1   12    4   37 o   56.077   1.6685   32.460   1.3054   34.621   2.4515   29.998   2.7924   58.233   2.1049   53.922   2.5894 4.310955 3.336957 
1 1 1   12    4   38 o   31.577   2.2098   10.606   0.9760   9.0747   1.9784   12.098   1.9261   29.161   3.3922   33.994   2.8331 -4.833553 4.419641 
1 1 1   12    4   39 o   9.7327   3.1700  -1.1281   1.0280   0.0031   2.0920  -2.2211   2.0214   10.901   4.8287   8.5646   4.1083 2.336225 6.339950 
1 1 1   12    4   40 o   11.779   3.4060   0.8329   0.8891  -0.2335   1.5053   2.3716   2.1719   9.0833   4.0541   14.475   5.4744 -5.391283 6.812079 
1 1 1   12    4   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5    4 o  479.578   5.0034  2329.35   32.885  2112.52   74.176  2502.04   59.075  459.198   8.0767  499.957   5.9080 -40.75858 10.00688 
1 1 1   12    5    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5    6 f  656.061   10.561   0.0000   0.0000  ?   ?   4318.61  138.578  ?   ?   656.061   10.561      ?      ? 
1 1 1   12    5    7 o  174.819   1.7745  305.161   4.3805  285.978   8.4050  326.040   9.1484  169.092   2.4853  180.547   2.5335 -11.45499 3.549038 
1 1 1   12    5    8 o  369.610   3.2654  1360.10   16.954  1477.16   37.104  1261.60   31.221  384.164   4.8291  355.056   4.3966 29.10779 6.530736 
1 1 1   12    5    9 o  113.087   1.4300  128.192   2.2799  118.481   4.6080  137.702   4.5128  108.837   2.1169  117.336   1.9230 -8.499016 2.859947 
1 1 1   12    5   10 o  352.592   3.1969  1244.49   15.927  1250.32   32.704  1238.95   31.046  353.388   4.6273  351.796   4.4124 1.591797 6.393849 
1 1 1   12    5   11 o  181.462   2.4505  329.410   8.8934  329.410   8.8934  ?   ?   181.462   2.4505  ?   ?       ?      ? 
1 1 1   12    5   12 o  145.514   1.5926  211.684   3.2351  210.321   5.9075  213.335   7.1516  145.001   2.0370  146.026   2.4487 -1.024811 3.185252 
1 1 1   12    5   13 o   85.420   1.1498   71.583   1.3642   88.348   3.1949   59.090   2.3808   93.980   1.6998   76.861   1.5488 17.11916 2.299541 
1 1 1   12    5   14 o  250.703   2.4541  629.807   8.6927  656.778   17.295  602.554   17.477  256.112   3.3765  245.294   3.5624 10.81789 4.908299 
1 1 1   12    5   15 f  206.364   2.1516  425.862   6.2583  436.592   13.237  416.240   11.870  208.817   3.1696  203.912   2.9106 4.905060 4.303254 
1 1 1   12    5   16 o  135.952   1.6228  181.344   3.0143  209.390   7.3974  162.057   5.0872  144.637   2.5572  127.266   1.9987 17.37105 3.245611 
1 1 1   12    5   17 o  186.374   1.8900  346.665   4.9672  375.693   10.552  320.849   9.3850  193.719   2.7236  179.029   2.6211 14.68987 3.779948 
1 1 1   12    5   18 o  231.414   2.2885  533.016   7.4397  486.165   13.673  588.930   16.318  220.342   3.1028  242.486   3.3648 -22.14330 4.577040 
1 1 1   12    5   19 o  351.363   3.1206  1229.46   15.306  1143.12   27.479  1338.04   34.554  337.626   4.0694  365.099   4.7321 -27.47293 6.241259 
1 1 1   12    5   20 o   60.156   1.2521   36.223   1.0644   34.437   2.1197   38.025   2.1381   58.665   1.8066   61.647   1.7342 -2.982018 2.504220 
1 1 1   12    5   21 o  101.905   1.3856  103.936   1.9945  104.012   3.8799  103.855   4.1042  101.945   1.9029  101.864   2.0145 0.8171844E-01 2.771211 
1 1 1   12    5   22 o   74.590   1.3161   55.368   1.3760   44.903   2.5498   67.636   2.9891   66.977   1.9035   82.204   1.8181 -15.22721 2.632225 
1 1 1   12    5   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5   24 o   12.663   3.2240   1.2662   0.7525   1.8155   1.2718   0.4700   1.8432   13.485   4.2377   11.840   4.8599 1.645488 6.447993 
1 1 1   12    5   25 o   56.184   1.3156   31.740   1.0405   28.760   2.1074   34.646   2.0552   53.564   1.9672   58.805   1.7474 -5.241085 2.631228 
1 1 1   12    5   26 o   31.368   1.5754   9.8923   0.6852   9.7321   1.5391   10.021   1.2349   31.126   2.4724   31.611   1.9534 -0.4853306 3.150899 
1 1 1   12    5   27 f   76.868   1.3146   59.496   1.4214   65.618   2.8140   53.247   2.8723   80.894   1.7393   72.842   1.9716 8.051727 2.629123 
1 1 1   12    5   28 o   44.084   1.4718   19.472   0.9152   17.713   1.7388   21.427   1.9323   41.988   2.0705   46.179   2.0922 -4.190414 2.943507 
1 1 1   12    5   29 o   34.513   1.7027   12.091   0.8210   9.9809   1.6466   14.190   1.6374   31.464   2.6167   37.562   2.1796 -6.098532 3.405500 
1 1 1   12    5   30 o   28.378   2.5764   8.7266   0.9297   11.683   1.7787   5.4897   1.9476   34.011   2.6149   22.745   4.4399 11.26640 5.152739 
1 1 1   12    5   31 o  106.937   1.5399  115.252   2.3178  113.765   4.3715  116.929   4.9336  106.252   2.0571  107.621   2.2921 -1.368156 3.079870 
1 1 1   12    5   32 o   58.552   1.4715   34.673   1.2157   32.305   2.4484   37.008   2.4146   56.540   2.1652   60.564   1.9934 -4.024212 2.943097 
1 1 1   12    5   33 o   18.397   3.3686   3.5877   0.8884   2.2149   1.5391   5.4620   2.1012   14.527   4.6731   22.267   4.8530 -7.739797 6.737145 
1 1 1   12    5   34 o   80.758   1.4283   65.960   1.6290   70.951   3.3823   61.323   3.1427   83.700   2.0205   77.815   2.0193 5.885231 2.856545 
1 1 1   12    5   35 o   55.838   1.6748   31.802   1.3216   32.370   2.7156   31.264   2.5743   56.303   2.4116   55.374   2.3245 0.9295387 3.349531 
1 1 1   12    5   36 o   39.640   1.9877   16.200   1.0949   16.764   2.4760   15.753   1.9630   40.121   3.0857   39.159   2.5065 0.9624863 3.975391 
1 1 1   12    5   37 o   48.781   1.9184   24.594   1.3158   24.143   2.4668   25.111   2.8201   48.398   2.5485   49.163   2.8681 -0.7655640 3.836745 
1 1 1   12    5   38 o   50.283   1.4958   25.738   1.0556   21.879   1.9354   30.370   2.3224   46.182   2.0954   54.384   2.1352 -8.202091 2.991608 
1 1 1   12    5   39 o   39.890   2.1756   17.424   1.1570   14.011   2.6173   20.128   2.0736   35.773   3.6582   44.006   2.3560 -8.233177 4.351265 
1 1 1   12    5   40 f   14.284   3.6609   2.3213   0.9465   1.7449   1.7142   3.0321   2.1135   12.885   4.8663   15.684   5.4706 -2.799330 7.321734 
1 1 1   12    5   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6    3 o  504.337   4.3323  2543.04   30.832  2464.25   58.890  2629.62   64.712  496.165   5.9345  512.510   6.3132 -16.34427 8.664602 
1 1 1   12    6    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6    6 o  170.483   2.1358  291.934   5.0577  302.306   9.2344  279.374   11.182  173.850   2.6559  167.116   3.3456 6.734818 4.271611 
1 1 1   12    6    7 o  158.977   1.6545  252.356   3.7138  267.399   7.7691  238.581   7.1147  163.507   2.3758  154.446   2.3033 9.061050 3.308999 
1 1 1   12    6    8 o  239.010   2.3373  569.161   7.8366  603.316   17.200  540.576   14.395  245.562   3.5022  232.457   3.0964 13.10559 4.674695 
1 1 1   12    6    9 o   45.120   1.2210   20.329   0.7764   23.046   1.6251   17.842   1.4868   48.003   1.6927   42.237   1.7601 5.766235 2.441987 
1 1 1   12    6   10 o  355.599   3.1750  1265.94   15.966  1247.29   31.755  1284.81   32.112  352.963   4.4984  358.235   4.4819 -5.272064 6.350038 
1 1 1   12    6   11 o  131.035   1.4495  171.454   2.6765  165.897   5.0565  177.703   5.6863  128.785   1.9632  133.285   2.1331 -4.500519 2.899004 
1 1 1   12    6   12 o  136.915   1.6635  187.140   3.1987  181.804   5.9382  193.370   6.9335  134.808   2.2025  139.023   2.4937 -4.214325 3.327033 
1 1 1   12    6   13 o  226.523   2.2591  514.077   7.2163  523.625   13.919  503.798   14.985  228.720   3.0429  224.326   3.3400 4.393799 4.518284 
1 1 1   12    6   14 o  343.337   3.0955  1178.68   14.974  1128.16   28.201  1235.87   31.927  335.541   4.2023  351.134   4.5463 -15.59308 6.190995 
1 1 1   12    6   15 o  324.896   3.0355  1054.88   13.820  1098.38   30.348  1018.51   25.375  330.973   4.5847  318.818   3.9795 12.15494 6.070904 
1 1 1   12    6   16 o  268.712   2.4906  721.324   9.4262  762.295   20.180  685.412   17.689  275.834   3.6580  261.591   3.3810 14.24323 4.981142 
1 1 1   12    6   17 o  240.381   2.2365  578.096   7.5923  598.720   15.802  559.024   14.613  244.495   3.2316  236.267   3.0926 8.228683 4.472971 
1 1 1   12    6   18 o  254.201   3.4262  648.129   12.308  611.696   24.137  686.042   25.117  246.906   4.8878  261.496   4.8025 -14.58961 6.852356 
1 1 1   12    6   19 o  142.609   1.5471  203.317   3.1149  196.955   5.9781  210.238   6.5034  140.285   2.1307  144.932   2.2436 -4.647232 3.094132 
1 1 1   12    6   20 o  118.009   1.4148  134.468   2.2750  108.094   3.7693  174.618   5.7385  103.935   1.8133  132.083   2.1723 -28.14764 2.829664 
1 1 1   12    6   21 o   71.292   1.1984   50.344   1.1946   57.158   2.6972   44.928   2.1443   75.575   1.7845   67.009   1.6000 8.566444 2.396710 
1 1 1   12    6   22 o   30.420   1.8367   9.2616   0.7891   8.9364   1.5206   9.6123   1.6404   29.866   2.5457   30.973   2.6482 -1.106451 3.673375 
1 1 1   12    6   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6   24 o   35.338   1.6765   12.607   0.8276   13.618   1.5667   11.474   1.7541   36.861   2.1252   33.816   2.5936 3.044979 3.353094 
1 1 1   12    6   25 o  105.071   1.4934  110.224   2.2080  127.642   4.7339   94.998   4.1380  112.817   2.0981   97.325   2.1259 15.49298 2.986829 
1 1 1   12    6   26 o   85.957   1.3317   74.048   1.6181   71.252   3.1642   76.975   3.3116   84.298   1.8768   87.616   1.8898 -3.318489 2.663414 
1 1 1   12    6   27 o   48.064   1.2959   23.232   0.8777   21.335   1.7756   25.086   1.7357   46.111   1.9254   50.017   1.7351 -3.905361 2.591833 
1 1 1   12    6   28 o  163.703   1.8189  269.811   4.2085  257.581   8.2207  282.639   8.6231  159.905   2.5705  167.501   2.5740 -7.595840 3.637738 
1 1 1   12    6   29 o   31.873   1.7202   10.238   0.7519   6.8045   1.3793   14.352   1.6527   25.973   2.6553   37.773   2.1877 -11.80050 3.440461 
1 1 1   12    6   30 o   44.207   1.3317   19.636   0.8318   20.002   1.7142   19.292   1.6159   44.602   1.9216   43.813   1.8441 0.7889252 2.663325 
1 1 1   12    6   31 o   13.322   3.3023   1.6218   0.7774   2.0367   1.3578   1.0660   1.8186   14.028   4.3727   12.616   4.9498 1.412656 6.604599 
1 1 1   12    6   32 o   59.886   1.5363   36.238   1.3005   34.671   2.5528   37.865   2.6511   58.564   2.1795   61.207   2.1657 -2.643040 3.072540 
1 1 1   12    6   33 o   37.780   2.0806   14.540   1.1058   13.148   2.0490   16.171   2.4023   35.853   2.8575   39.708   3.0250 -3.854919 4.161238 
1 1 1   12    6   34 o   50.248   1.5794   25.578   1.1137   26.622   2.4269   24.693   2.0582   51.142   2.3727   49.353   2.0852 1.789364 3.158756 
1 1 1   12    6   35 o   51.524   1.8010   27.189   1.3048   27.295   2.4637   27.070   2.7740   51.706   2.3825   51.343   2.7015 0.3630524 3.601947 
1 1 1   12    6   36 o   27.758   2.0902   8.0164   0.8179   8.6722   1.6282   7.3544   1.6435   28.950   2.8120   26.566   3.0933 2.383846 4.180427 
1 1 1   12    6   37 o   20.491   3.7942   4.9425   1.1701   2.9768   2.3009   6.9765   2.3808   16.322   5.7065   24.659   5.0018 -8.336462 7.588318 
1 1 1   12    6   38 o   35.221   2.0951   13.010   1.0404   11.677   1.9692   14.503   2.2057   33.319   2.9550   37.123   2.9708 -3.804176 4.190205 
1 1 1   12    6   39 o   18.702   3.3203   4.1756   0.8919   2.9921   1.6896   5.4989   1.8893   15.773   4.8700   21.630   4.5147 -5.857079 6.640696 
1 1 1   12    6   40 o   28.074   2.9017   8.8691   1.1389   9.4740   2.5313   8.3743   2.0705   28.686   4.4121   27.461   3.7699 1.224804 5.803376 
1 1 1   12    6   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7    2 o  380.196   3.2880  1446.49   17.676  1418.07   35.328  1474.95   35.377  376.456   4.6922  383.936   4.6072 -7.479370 6.575904 
1 1 1   12    7    3 o  189.693   4.2729   0.0000   0.0000  ?   ?   360.023   16.211  ?   ?   189.693   4.2729      ?      ? 
1 1 1   12    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7    5 o  327.916   5.7905   0.0000   0.0000  ?   ?   1076.37   37.976  ?   ?   327.916   5.7905      ?      ? 
1 1 1   12    7    6 o   33.163   1.5888   11.212   0.7252   13.379   1.3916   8.8535   1.5145   36.575   1.9024   29.752   2.5452 6.822861 3.177648 
1 1 1   12    7    7 o  302.901   2.7895  914.361   11.834  963.111   26.133  874.017   21.627  310.237   4.2119  295.564   3.6586 14.67355 5.578971 
1 1 1   12    7    8 o  284.093   2.4870  803.623   9.9294  869.557   21.661  747.816   18.334  294.793   3.6739  273.393   3.3530 21.39981 4.973917 
1 1 1   12    7    9 o   41.804   1.0324   17.437   0.6082   15.320   1.1581   19.778   1.2810   39.139   1.4795   44.469   1.4403 -5.330910 2.064855 
1 1 1   12    7   10 o  294.443   2.7443  868.036   11.411  877.193   22.214  858.362   23.464  296.049   3.7517  292.837   4.0063 3.212372 5.488678 
1 1 1   12    7   11 o  216.549   2.2163  468.319   6.7751  500.766   14.214  438.767   12.945  223.699   3.1771  209.398   3.0911 14.30141 4.432677 
1 1 1   12    7   12 o   78.611   1.2918   61.807   1.4359   61.167   2.8324   62.466   2.9123   78.198   1.8110   79.024   1.8426 -0.8258743 2.583637 
1 1 1   12    7   13 o  193.275   2.0443  373.806   5.5828  349.876   10.952  398.690   11.388  186.964   2.9288  199.585   2.8529 -12.62140 4.088635 
1 1 1   12    7   14 o  159.683   1.8286  252.673   4.0796  284.372   9.2344  227.586   7.3083  168.559   2.7392  150.807   2.4230 17.75151 3.657120 
1 1 1   12    7   15 o   60.840   1.1900   36.919   1.0179   35.337   1.8924   38.759   2.2026   59.435   1.5919   62.244   1.7693 -2.809044 2.380094 
1 1 1   12    7   16 o  169.934   1.8117  286.938   4.3224  322.781   9.5293  257.185   7.9104  179.569   2.6534  160.299   2.4674 19.27034 3.623327 
1 1 1   12    7   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7   19 o  164.053   1.7499  261.692   3.9325  216.665   6.6048  327.954   9.7198  147.129   2.2446  180.978   2.6854 -33.84906 3.499883 
1 1 1   12    7   20 o   94.496   1.3463   89.189   1.7940   85.574   3.4007   93.226   3.7970   92.475   1.8387   96.517   1.9670 -4.041611 2.692576 
1 1 1   12    7   21 o   65.102   1.3144   42.498   1.2065   46.378   2.4177   38.633   2.4084   68.076   1.7757   62.128   1.9383 5.947773 2.628707 
1 1 1   12    7   22 o  227.386   2.4155  516.861   7.7369  479.625   14.488  559.537   16.604  218.653   3.3129  236.119   3.5161 -17.46606 4.830946 
1 1 1   12    7   23 o   43.427   2.6174   0.0000   0.0000  ?   ?    18.911   2.2733  ?   ?    43.427   2.6174      ?      ? 
1 1 1   12    7   24 o  192.346   1.9661  371.048   5.3418  386.279   11.093  356.902   10.303  196.136   2.8279  188.556   2.7322 7.580017 3.932166 
1 1 1   12    7   25 o   65.048   1.2281   41.735   1.1113   32.056   1.9753   54.184   2.5405   56.560   1.7462   73.536   1.7274 -16.97557 2.456253 
1 1 1   12    7   26 o  109.873   1.4693  120.865   2.2782  113.581   4.3377  128.923   4.7985  106.401   2.0384  113.345   2.1168 -6.943878 2.938632 
1 1 1   12    7   27 o   50.435   1.2585   25.447   0.8915   24.564   1.6527   26.481   1.9354   49.497   1.6695   51.374   1.8836 -1.876740 2.517007 
1 1 1   12    7   28 o   12.674   2.9080   1.5827   0.6000   1.7971   1.1643   1.3548   1.2380   13.245   4.0333   12.103   4.1902 1.141653 5.815929 
1 1 1   12    7   29 o   57.028   1.3817   32.714   1.1120   35.482   2.2426   29.992   2.2057   59.432   1.8867   54.623   2.0190 4.808578 2.763301 
1 1 1   12    7   30 o   20.442   2.8486   4.4680   0.7981   5.7385   1.5544   3.1273   1.6404   23.764   3.2705   17.121   4.6649 6.643847 5.697143 
1 1 1   12    7   31 o  134.595   1.7462  183.228   3.3236  185.112   6.7123  181.380   6.5833  135.274   2.4810  133.917   2.4580 1.356522 3.492427 
1 1 1   12    7   32 o   65.620   1.4409   43.625   1.3302   47.032   2.5989   40.053   2.7249   68.294   1.9027   62.946   2.1644 5.347847 2.881888 
1 1 1   12    7   33 o   45.418   1.7104   21.067   1.0906   18.979   2.2395   23.049   2.1258   43.158   2.5945   47.678   2.2294 -4.519405 3.420743 
1 1 1   12    7   34 o  109.340   1.6548  121.656   2.5526  121.777   5.3176  121.544   4.9091  109.316   2.4322  109.363   2.2444 -0.4707336E-01 3.309522 
1 1 1   12    7   35 o   14.843   3.6334   2.0799   1.0073   3.4898   1.9507   0.5745   2.0828   17.581   5.1934   12.105   5.0828 5.475555 7.266807 
1 1 1   12    7   36 o   22.907   2.7500   5.7553   0.8461   7.9196   1.7725   3.7786   1.6189   27.511   3.2215   18.304   4.4577 9.207642 5.499912 
1 1 1   12    7   37 o   44.814   2.0474   20.954   1.2490   21.295   2.1750   20.493   2.9338   45.523   2.3889   44.106   3.3258 1.417313 4.094866 
1 1 1   12    7   38 o   46.803   1.8392   22.545   1.2021   25.771   2.7310   20.008   2.1473   49.654   2.7501   43.952   2.4428 5.701538 3.678325 
1 1 1   12    7   39 o   26.793   2.5127   7.7983   0.9440   6.3652   1.7664   9.4433   2.0275   24.088   3.6665   29.499   3.4366 -5.410732 5.025315 
1 1 1   12    7   40 f   13.510   3.5681   1.9701   0.9347   2.4361   1.6957   1.3978   2.0828   14.339   4.9093   12.682   5.1792 1.657589 7.136219 
1 1 1   12    7   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    0 o  554.209   6.7086  3079.42   52.556  2942.60  104.049  3219.05  106.199  541.753   9.6030  566.665   9.3705 -24.91205 13.41728 
1 1 1   12    8    1 o  443.501   4.7086  1969.09   27.946  1971.02   69.117  1967.78   46.916  443.581   7.7908  443.422   5.2902 0.1589355 9.417132 
1 1 1   12    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    5 o  348.278   3.0963  1212.63   15.207  1238.22   32.004  1189.45   28.975  351.769   4.5490  344.788   4.2019 6.981232 6.192680 
1 1 1   12    8    6 o  354.407   3.0698  1257.02   15.371  1250.81   31.488  1262.95   30.032  353.544   4.4532  355.269   4.2266 -1.724762 6.139647 
1 1 1   12    8    7 o  516.917   4.3459  2677.08   31.753  2612.09   64.045  2740.98   62.976  510.676   6.2706  523.157   6.0188 -12.48077 8.691774 
1 1 1   12    8    8 o  236.807   2.2517  560.930   7.5385  582.309   15.308  540.186   14.853  241.252   3.1726  232.361   3.1961 8.890472 4.503378 
1 1 1   12    8    9 o   88.827   1.2522   78.739   1.5697   84.240   3.3055   73.765   2.9891   91.774   1.8009   85.879   1.7403 5.895042 2.504329 
1 1 1   12    8   10 o  250.073   2.4456  625.782   8.6457  629.271   17.606  622.414   16.988  250.755   3.5105  249.391   3.4059 1.364197 4.891224 
1 1 1   12    8   11 o  253.391   2.4161  642.514   8.6568  630.015   17.077  655.365   17.556  250.893   3.4033  255.889   3.4305 -4.996094 4.832255 
1 1 1   12    8   12 o   23.552   1.6238   5.4981   0.5288   5.9689   1.2349   5.1456   0.9247   24.424   2.5281   22.679   2.0386 1.744507 3.247647 
1 1 1   12    8   13 o  186.052   2.0066  346.528   5.2713  344.325   10.872  348.601   10.233  185.472   2.9308  186.631   2.7415 -1.159241 4.013159 
1 1 1   12    8   14 o  249.662   2.3609  617.883   8.2417  552.001   14.795  700.741   18.607  234.806   3.1504  264.517   3.5172 -29.71121 4.721827 
1 1 1   12    8   15 o  276.505   2.6246  765.922   10.262  782.432   20.702  749.693   20.349  279.461   3.7040  273.550   3.7194 5.911133 5.249125 
1 1 1   12    8   16 o  187.906   1.9845  353.228   5.2671  362.831   10.924  344.288   10.171  190.365   2.8692  185.446   2.7424 4.918304 3.969045 
1 1 1   12    8   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8   19 o  118.627   1.4911  141.154   2.4908  134.096   5.1579  147.745   4.8169  115.747   2.2281  121.506   1.9822 -5.759468 2.982166 
1 1 1   12    8   20 o  107.416   1.4091  114.953   2.1319  103.047   3.9905  128.609   4.5773  101.473   1.9663  113.359   2.0189 -11.88686 2.818226 
1 1 1   12    8   21 o   40.469   1.3587   16.527   0.7686   19.071   1.5176   13.916   1.5575   43.654   1.7382   37.284   2.0887 6.369755 2.717327 
1 1 1   12    8   22 o   18.414   2.6507   3.5566   0.7094   1.2196   1.3517   6.1379   1.4930   12.088   4.3589   24.740   3.0173 -12.65204 5.301323 
1 1 1   12    8   23 o   24.049   2.0182   5.7756   0.6824   6.7738   1.4684   4.9091   1.2749   25.982   2.8259   22.117   2.8822 3.864923 4.036390 
1 1 1   12    8   24 o   29.175   1.6690   8.5414   0.6856   8.4511   1.4438   8.6231   1.3056   29.023   2.4874   29.327   2.2260 -0.3034840 3.337977 
1 1 1   12    8   25 o  157.280   1.8175  248.497   4.0425  246.270   8.0241  250.758   8.1469  156.572   2.5624  157.988   2.5783 -1.415787 3.635091 
1 1 1   12    8   26 o   82.615   1.3303   68.146   1.5467   58.936   2.9000   78.674   3.3147   76.658   1.8915   88.572   1.8712 -11.91371 2.660650 
1 1 1   12    8   27 o   41.647   1.3939   16.709   0.7912   12.306   1.3117   23.399   1.9937   35.021   1.8728   48.274   2.0650 -13.25236 2.787770 
1 1 1   12    8   28 o   97.027   1.4054   93.742   1.8985   86.756   3.3761  102.718   4.3377   92.968   1.8157  101.085   2.1456 -8.116615 2.810746 
1 1 1   12    8   29 o   48.537   1.3729   23.836   0.9332   26.560   1.8155   20.954   1.9200   51.431   1.7650   45.643   2.1033 5.788601 2.745742 
1 1 1   12    8   30 o   54.356   1.4295   29.571   1.0791   28.299   1.9200   31.202   2.4637   53.063   1.8092   55.649   2.2137 -2.585705 2.858908 
1 1 1   12    8   31 o   50.648   1.4814   25.982   1.0537   22.395   2.1012   29.589   2.1135   47.098   2.2307   54.198   1.9498 -7.100075 2.962741 
1 1 1   12    8   32 o   53.048   1.6412   28.555   1.2249   29.568   2.3470   27.448   2.5620   54.076   2.1701   52.020   2.4626 2.056664 3.282303 
1 1 1   12    8   33 o   44.656   1.6137   20.177   1.0154   17.710   1.9261   22.926   2.1473   41.771   2.3056   47.541   2.2584 -5.769356 3.227390 
1 1 1   12    8   34 o   71.614   1.4823   52.173   1.4940   55.416   2.9030   48.734   3.0781   73.977   1.9621   69.252   2.2224 4.724907 2.964654 
1 1 1   12    8   35 f   42.851   1.9601   18.694   1.1747   21.753   2.6542   16.266   2.1074   45.906   2.8909   39.797   2.6477 6.108879 3.920169 
1 1 1   12    8   36 o   17.643   3.6222   3.5876   0.9530   3.4867   2.1043   3.6710   1.7418   17.367   5.4497   17.919   4.7732 -0.5526199 7.244482 
1 1 1   12    8   37 o   32.373   2.5240   11.171   1.1005   11.333   1.8862   10.946   2.6419   33.000   2.8579   31.745   4.1611 1.255091 5.048015 
1 1 1   12    8   38 o   40.044   2.1232   16.971   1.1820   12.893   2.2641   21.424   2.4730   34.812   3.2519   45.277   2.7309 -10.46517 4.246487 
1 1 1   12    8   39 o   18.787   4.0342   4.5066   1.1720   5.0196   2.3439   3.9936   2.3439   19.860   5.6379   17.714   5.7718 2.146410 8.068495 
1 1 1   12    8   40 o   24.353   2.9382   6.8735   0.9627   7.6308   1.7971   5.9996   2.0736   26.445   3.3978   22.261   4.7945 4.183949 5.876410 
1 1 1   12    8   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    9    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    9    3 o  520.627   8.4189   0.0000   0.0000  ?   ?   2716.24   87.663  ?   ?   520.627   8.4189      ?      ? 
1 1 1   12    9    4 f  366.376   3.1701  1343.45   16.419  1296.26   32.751  1390.89   32.926  359.920   4.5497  372.833   4.4156 -12.91263 6.340137 
1 1 1   12    9    5 o  275.180   2.5562  757.388   9.9268  752.664   19.096  762.504   20.675  274.291   3.4809  276.069   3.7445 -1.778198 5.112488 
1 1 1   12    9    6 o  386.851   3.3739  1496.56   18.444  1577.92   38.007  1419.86   35.832  397.056   4.7861  376.647   4.7567 20.40912 6.747777 
1 1 1   12    9    7 o  317.788   2.8019  1010.78   12.587  1021.98   24.862  999.299   25.495  319.576   3.8898  316.001   4.0339 3.574646 5.603847 
1 1 1   12    9    8 o  278.332   2.4978  773.230   9.8078  829.704   20.736  722.546   18.610  287.948   3.6007  268.717   3.4628 19.23013 4.995549 
1 1 1   12    9    9 o  190.935   1.9823  364.674   5.3499  361.639   10.482  367.838   10.927  190.125   2.7565  191.745   2.8494 -1.619720 3.964509 
1 1 1   12    9   10 o   76.505   1.1336   56.437   1.1817   73.802   2.9829   45.045   1.9569   85.899   1.7363   67.111   1.4579 18.78865 2.267217 
1 1 1   12    9   11 o  290.619   2.7620  845.472   11.350  866.396   23.025  825.132   22.383  294.163   3.9136  287.074   3.8984 7.088989 5.523910 
1 1 1   12    9   12 o  276.599   2.6587  766.770   10.389  803.819   20.693  729.418   20.862  283.326   3.6518  269.873   3.8651 13.45239 5.317417 
1 1 1   12    9   13 o  255.739   2.4419  654.043   8.8184  626.697   16.936  683.750   18.398  250.176   3.3848  261.302   3.5205 -11.12587 4.883710 
1 1 1   12    9   14 f  101.353   1.3487  102.384   1.9240   88.243   3.6219  118.407   4.1042   93.916   1.9283  108.791   1.8863 -14.87483 2.697447 
1 1 1   12    9   15 o   85.172   1.3268   72.362   1.5848   75.430   3.4683   69.780   2.9184   86.826   1.9973   83.517   1.7472 3.309311 2.653620 
1 1 1   12    9   16 o  280.725   2.7242  788.400   10.797  845.008   22.579  736.521   20.693  290.359   3.8881  271.091   3.8166 19.26788 5.448320 
1 1 1   12    9   17 o  212.515   4.0352   0.0000   0.0000  ?   ?   452.665   17.151  ?   ?   212.515   4.0352      ?      ? 
1 1 1   12    9   18 o   53.309   1.3891   28.481   1.0402   27.740   2.2088   29.141   1.9661   52.650   2.0976   53.968   1.8215 -1.317738 2.778102 
1 1 1   12    9   19 o   58.116   1.3415   32.153   1.0475   44.095   2.7648   24.868   1.6865   66.377   2.0826   49.854   1.6915 16.52313 2.682983 
1 1 1   12    9   20 o   62.290   1.2880   39.411   1.0995   34.419   2.4422   43.499   1.9999   58.641   2.0824   65.938   1.5165 -7.297424 2.576031 
1 1 1   12    9   21 o  121.474   1.4749  148.046   2.5259  160.472   5.0289  135.506   5.0749  126.613   1.9859  116.335   2.1812 10.27757 2.949810 
1 1 1   12    9   22 o  124.580   1.6692  154.639   2.9241  141.450   5.4067  170.173   6.3683  118.834   2.2749  130.326   2.4432 -11.49150 3.338332 
1 1 1   12    9   23 o  118.880   1.5739  141.656   2.6457  138.338   5.2777  144.992   5.3053  117.482   2.2462  120.279   2.2054 -2.797180 3.147896 
1 1 1   12    9   24 o   15.841   3.0977   2.6140   0.7160   2.9491   1.2442   2.1596   1.6865   16.776   3.7963   14.905   4.8960 1.870943 6.195322 
1 1 1   12    9   25 o   60.191   1.4000   35.254   1.1526   44.280   2.8631   29.172   1.9292   66.433   2.1549   53.949   1.7880 12.48387 2.800061 
1 1 1   12    9   26 o  131.730   1.6357  174.291   3.0424  175.061   6.2976  173.571   5.8859  131.993   2.3856  131.468   2.2386 0.5252380 3.271405 
1 1 1   12    9   27 o   70.109   1.3747   49.363   1.3581   49.868   2.5989   48.811   2.8447   70.498   1.8433   69.720   2.0401 0.7774811 2.749450 
1 1 1   12    9   28 o   68.720   1.2586   47.373   1.2220   50.670   2.5037   44.231   2.3869   71.057   1.7617   66.384   1.7978 4.673004 2.517138 
1 1 1   12    9   29 o   94.465   1.5919   90.088   2.1165   94.937   4.0950   84.901   4.3807   97.143   2.1077   91.787   2.3863 5.355743 3.183869 
1 1 1   12    9   30 o   55.597   1.4439   31.005   1.1292   26.367   2.1258   36.259   2.4084   51.172   2.0771   60.022   2.0063 -8.849846 2.887847 
1 1 1   12    9   31 o   19.948   3.0226   4.0516   0.9170   7.8858   2.1043   1.0906   1.6251   27.688   3.8000   12.208   4.7015 15.48035 6.045236 
1 1 1   12    9   32 f   43.457   1.6101   19.005   0.9800   17.676   1.7818   20.628   2.1780   41.813   2.1306   45.100   2.4147 -3.287003 3.220282 
1 1 1   12    9   33 o   32.721   1.6115   10.835   0.7418   9.2191   1.4039   12.644   1.5729   30.131   2.3297   35.310   2.2272 -5.179411 3.222996 
1 1 1   12    9   34 o   86.969   1.6819   76.128   1.9878   71.390   3.3608   82.987   4.8660   83.933   2.0021   90.006   2.7032 -6.072845 3.363843 
1 1 1   12    9   35 o   48.830   1.5725   24.289   1.0849   25.808   2.2395   22.862   2.1043   50.309   2.2257   47.352   2.2220 2.956902 3.145031 
1 1 1   12    9   36 o   16.608   3.8279   3.1325   1.0459   3.7202   2.0736   2.5344   2.1105   17.864   5.3712   15.352   5.4554 2.512336 7.655787 
1 1 1   12    9   37 o   40.775   2.2318   17.397   1.2793   16.070   2.3654   18.960   2.7863   39.175   3.0191   42.376   3.2876 -3.201149 4.463554 
1 1 1   12    9   38 o   26.747   2.4240   7.6900   0.9122   7.0164   1.8524   8.3435   1.7971   25.477   3.6354   28.016   3.2073 -2.538652 4.848004 
1 1 1   12    9   39 o   12.755   3.4887   1.4187   0.9303   2.1412   1.5575   0.3471   2.3101   13.746   4.7050   11.764   5.1524 1.982226 6.977379 
1 1 1   12    9   40 o   26.100   3.3462   8.2302   1.1752   6.4666   2.4730   9.8273   2.2395   22.477   5.5313   29.723   3.7673 -7.245306 6.692372 
1 1 1   12   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   10    2 o  295.531   3.5227  874.042   14.722  866.429   29.387  881.685   29.503  294.241   4.9936  296.821   4.9699 -2.580170 7.045316 
1 1 1   12   10    3 o  281.261   2.7454  791.776   10.870  785.525   22.954  797.398   20.647  280.198   4.0960  282.323   3.6566 -2.124786 5.490736 
1 1 1   12   10    4 o  340.991   3.0683  1163.44   14.796  1175.38   29.786  1151.65   29.399  342.729   4.3454  339.253   4.3329 3.476471 6.136518 
1 1 1   12   10    5 o  275.434   2.4652  759.165   9.5982  746.535   19.400  771.532   18.997  273.164   3.5509  277.704   3.4204 -4.540344 4.930342 
1 1 1   12   10    6 o  224.862   2.0552  503.876   6.5126  461.392   12.230  552.271   13.932  214.763   2.8472  234.960   2.9647 -20.19711 4.110464 
1 1 1   12   10    7 o  290.577   2.6291  841.312   10.761  926.321   23.120  767.293   20.131  304.246   3.7995  276.909   3.6349 27.33640 5.258238 
1 1 1   12   10    8 o   78.847   1.0880   61.306   1.1967   52.614   2.1228   72.539   2.7433   72.531   1.4633   85.164   1.6106 -12.63245 2.176095 
1 1 1   12   10    9 o  103.586   1.3205  105.680   1.8959  122.112   4.4513   93.490   3.3024  110.490   2.0144   96.681   1.7079 13.80875 2.640919 
1 1 1   12   10   10 o   16.596   2.2328   3.2646   0.4927   4.9859   0.8509   0.8970   1.1704   22.326   1.9057   10.866   4.0385 11.46032 4.465527 
1 1 1   12   10   11 o  227.046   2.3607  514.378   7.5227  493.753   13.885  538.764   16.417  222.108   3.1258  231.983   3.5384 -9.874435 4.721308 
1 1 1   12   10   12 o  263.365   2.6513  685.340   9.7300  795.924   22.383  600.299   17.212  281.883   3.9702  244.848   3.5149 37.03502 5.302560 
1 1 1   12   10   13 o   36.000   1.2980   12.980   0.6592   12.537   1.3548   13.400   1.2841   35.400   1.9135   36.599   1.7543 -1.199703 2.595937 
1 1 1   12   10   14 o  151.099   1.7807  227.929   3.7953  214.413   7.1915  243.032   8.0363  146.371   2.4566  155.827   2.5786 -9.456329 3.561484 
1 1 1   12   10   15 o  207.438   2.1432  429.502   6.2524  453.273   13.517  409.043   11.634  212.748   3.1767  202.128   2.8778 10.62018 4.286399 
1 1 1   12   10   16 o   25.370   1.6431   6.7541   0.5500   4.6172   1.1981   8.5678   1.0168   21.475   2.7895   29.264   1.7373 -7.789028 3.286241 
1 1 1   12   10   17 o  156.833   1.8178  246.085   4.0293  232.891   7.8858  259.870   8.2391  152.536   2.5849  161.130   2.5567 -8.594543 3.635695 
1 1 1   12   10   18 o  127.693   1.5344  162.140   2.7218  172.735   6.2269  153.913   4.8353  131.365   2.3701  124.021   1.9494 7.344109 3.068785 
1 1 1   12   10   19 o  169.404   1.7824  287.920   4.2453  277.122   8.9272  297.710   8.0947  166.355   2.6832  172.452   2.3469 -6.096786 3.564777 
1 1 1   12   10   20 o   35.511   1.6589   12.915   0.8062   9.4003   1.6374   16.325   1.5882   30.636   2.6723   40.387   1.9663 -9.750643 3.317752 
1 1 1   12   10   21 o   46.202   1.3040   21.487   0.8453   18.887   1.7203   23.998   1.6620   43.436   1.9803   48.969   1.6969 -5.533436 2.607919 
1 1 1   12   10   22 o  116.266   1.5844  134.755   2.5876  125.820   4.7677  145.361   5.6586  112.081   2.1269  120.450   2.3489 -8.368835 3.168803 
1 1 1   12   10   23 o   84.822   1.4039   71.486   1.6714   62.524   3.0536   82.323   3.6925   79.001   1.9326   90.642   2.0369 -11.64043 2.807819 
1 1 1   12   10   24 o   76.293   1.1574   58.055   1.2441   64.616   2.6634   52.304   2.3347   80.319   1.6580   72.266   1.6154 8.053467 2.314828 
1 1 1   12   10   25 o   99.063   1.5054   98.470   2.1070   97.914   4.3162   99.001   4.1165   98.781   2.1847   99.345   2.0718 -0.5642853 3.010875 
1 1 1   12   10   26 o   61.039   1.4369   37.700   1.2222   41.159   2.3071   33.804   2.5989   64.064   1.8006   58.014   2.2399 6.049942 2.873890 
1 1 1   12   10   27 o   45.673   1.3578   21.042   0.8608   19.986   1.9016   21.916   1.5729   44.601   2.1318   46.745   1.6824 -2.144463 2.715648 
1 1 1   12   10   28 o   74.986   1.4866   56.837   1.5616   51.622   3.2625   61.624   2.9952   71.635   2.2771   78.337   1.9117 -6.701576 2.973232 
1 1 1   12   10   29 o   53.275   1.3952   27.402   1.0073   36.197   2.5866   21.793   1.6497   59.969   2.1566   46.581   1.7708 13.38877 2.790447 
1 1 1   12   10   30 o   57.910   1.6241   33.750   1.3180   27.172   2.4791   41.217   2.8140   51.879   2.3893   63.941   2.2004 -12.06255 3.248178 
1 1 1   12   10   31 o  115.803   1.6948  134.916   2.7603  150.430   6.0088  121.734   5.1057  121.886   2.4649  109.720   2.3267 12.16557 3.389589 
1 1 1   12   10   32 o   34.984   1.7314   12.443   0.8541   11.950   1.7572   12.909   1.6620   34.284   2.5627   35.683   2.3287 -1.399422 3.462709 
1 1 1   12   10   33 o   29.988   2.5550   9.3273   1.0828   8.9211   2.1074   9.7567   2.2272   29.323   3.5935   30.653   3.6329 -1.330250 5.109905 
1 1 1   12   10   34 o   78.888   1.5956   63.544   1.7703   69.052   3.4714   57.812   3.6127   82.478   2.1044   75.299   2.3989 7.178329 3.191113 
1 1 1   12   10   35 o   22.050   2.8387   5.3880   0.8270   6.1286   1.4746   4.4421   1.8831   24.302   3.0338   19.798   4.7989 4.503475 5.677489 
1 1 1   12   10   36 o   38.103   2.1820   15.137   1.1403   14.853   1.9907   15.517   2.6696   37.917   2.6250   38.288   3.4861 -0.3716850 4.363931 
1 1 1   12   10   37 o   45.466   1.9603   21.526   1.2591   20.057   2.4730   23.049   2.5651   43.856   2.8194   47.077   2.7244 -3.221680 3.920636 
1 1 1   12   10   38 o   48.439   1.7602   24.371   1.2057   23.888   2.3931   24.862   2.4299   47.951   2.4953   48.928   2.4832 -0.9765244 3.520383 
1 1 1   12   10   39 o   27.597   3.1054   8.7618   1.1347   9.3850   2.0367   7.9780   2.5620   29.459   3.4569   25.734   5.1598 3.724239 6.210781 
1 1 1   12   10   40 o   22.796   2.9298   5.8983   0.9179   4.9490   1.6527   7.0840   2.0644   20.621   4.1533   24.972   4.1334 -4.351488 5.859601 
1 1 1   12   11    0 f  486.928   4.0719  2369.80   27.999  2250.32   53.742  2499.75   58.451  474.142   5.6672  499.713   5.8484 -25.57092 8.143826 
1 1 1   12   11    1 o  312.938   2.8871  978.723   12.764  1031.68   26.438  929.285   24.680  321.113   4.1166  304.764   4.0491 16.34915 5.774196 
1 1 1   12   11    2 o  177.875   1.8530  315.763   4.6392  328.774   9.9471  304.392   8.6938  181.299   2.7433  174.451   2.4918 6.848495 3.706003 
1 1 1   12   11    3 o  423.217   3.6564  1790.99   21.839  1839.95   45.711  1746.21   41.819  428.737   5.3309  417.696   5.0059 11.04071 7.312867 
1 1 1   12   11    4 o  277.933   2.5236  770.532   9.8539  807.161   21.396  739.261   18.266  284.030   3.7666  271.836   3.3598 12.19424 5.047293 
1 1 1   12   11    5 o  289.040   2.5644  835.424   10.474  889.435   21.482  784.038   20.438  298.152   3.6026  279.928   3.6506 18.22430 5.128886 
1 1 1   12   11    6 o  429.206   3.6842  1843.07   22.341  1907.59   46.206  1782.67   43.257  436.464   5.2932  421.948   5.1258 14.51520 7.368333 
1 1 1   12   11    7 o  136.244   1.4871  181.931   2.7929  215.857   6.7123  157.756   4.7831  146.900   2.2847  125.589   1.9043 21.31117 2.974207 
1 1 1   12   11    8 o  190.461   1.8781  361.957   5.0450  339.643   9.5508  386.940   10.694  184.257   2.5917  196.664   2.7188 -12.40721 3.756144 
1 1 1   12   11    9 o  206.247   2.0568  424.923   5.9890  390.896   11.511  461.829   12.485  197.654   2.9118  214.841   2.9055 -17.18636 4.113522 
1 1 1   12   11   10 o  168.256   1.8234  277.336   4.2073  243.425   7.1332  326.099   10.257  155.988   2.2864  180.523   2.8410 -24.53535 3.646811 
1 1 1   12   11   11 o  307.680   2.9403  947.748   12.762  935.337   24.419  961.336   26.733  305.591   3.9954  309.768   4.3149 -4.177216 5.880646 
1 1 1   12   11   12 f   30.564   1.9292   10.439   0.6511   3.3638   1.2165   18.586   1.4008   18.024   3.4996   43.105   1.6249 -25.08076 3.858452 
1 1 1   12   11   13 o  299.710   2.7579  899.781   11.687  929.215   23.685  871.111   23.071  304.549   3.8886  294.871   3.9120 9.678741 5.515851 
1 1 1   12   11   14 o  105.072   1.3492  110.752   1.9968   99.305   3.9936  122.198   3.9936   99.625   2.0043  110.519   1.8068 -10.89375 2.698449 
1 1 1   12   11   15 o  211.689   2.9437   0.0000   0.0000  ?   ?   448.699   12.463  ?   ?   211.689   2.9437      ?      ? 
1 1 1   12   11   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   11   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   11   18 o   56.274   1.2495   31.714   0.9898   31.153   2.0828   32.222   1.8862   55.797   1.8664   56.750   1.6618 -0.9529877 2.499038 
1 1 1   12   11   19 o   85.421   1.2880   73.028   1.5544   72.484   3.1826   73.547   3.0382   85.108   1.8697   85.733   1.7719 -0.6247330 2.575950 
1 1 1   12   11   20 o   67.358   1.2398   45.360   1.1800   47.776   2.4361   43.091   2.2886   69.095   1.7629   65.620   1.7438 3.474541 2.479652 
1 1 1   12   11   21 o   81.327   1.3953   66.431   1.5705   68.072   2.8293   64.383   3.5297   82.471   1.7153   80.183   2.2010 2.287895 2.790504 
1 1 1   12   11   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   11   23 o  113.118   1.4459  127.078   2.2817  116.561   4.0765  140.449   5.1825  107.867   1.8896  118.369   2.1891 -10.50209 2.891865 
1 1 1   12   11   24 o   59.434   1.2387   35.438   1.0354   36.160   1.9661   34.634   2.1873   60.083   1.6361   58.786   1.8604 1.296707 2.477487 
1 1 1   12   11   25 o  183.164   2.0119  337.705   5.1999  370.756   10.592  305.833   10.214  192.006   2.7583  174.323   2.9297 17.68272 4.023887 
1 1 1   12   11   26 o   15.402   2.9630   2.4896   0.6618   2.2979   1.4469   2.6511   1.2196   14.943   4.4854   15.861   3.8728 -0.9180956 5.926006 
1 1 1   12   11   27 f   26.754   2.1653   7.1859   0.8127   8.6753   1.7664   5.9167   1.5053   29.310   3.0133   24.198   3.1104 5.112339 4.330664 
1 1 1   12   11   28 o  151.017   1.9668  229.284   4.1862  251.744   8.9426  209.516   7.8705  157.920   2.8314  144.115   2.7306 13.80515 3.933568 
1 1 1   12   11   29 o  106.741   1.4252  114.452   2.1484  123.673   4.4575  105.873   4.1472  110.887   2.0099  102.594   2.0212 8.292671 2.850416 
1 1 1   12   11   30 o   52.128   1.4912   27.474   1.0900   28.668   2.0613   26.133   2.3132   53.367   1.9313   50.890   2.2728 2.477520 2.982490 
1 1 1   12   11   31 o   83.336   1.2803   68.894   1.4841   59.864   2.6081   80.818   3.4437   77.133   1.6907   89.540   1.9230 -12.40717 2.560534 
1 1 1   12   11   32 o   39.339   1.7677   15.705   0.9802   13.818   1.8739   17.775   2.0552   36.855   2.5423   41.824   2.4569 -4.968449 3.535496 
1 1 1   12   11   33 o   20.223   3.1885   4.4693   0.8795   4.7155   1.9661   4.2701   1.5913   20.623   4.8438   19.824   4.1477 0.7995110 6.376995 
1 1 1   12   11   34 o   45.765   1.6599   21.416   1.0623   17.123   2.0521   26.023   2.2026   40.934   2.5066   50.596   2.1767 -9.662075 3.319779 
1 1 1   12   11   35 o   58.051   1.7273   34.426   1.4110   39.982   3.0044   29.507   2.6604   62.474   2.4045   53.629   2.4803 8.845612 3.454539 
1 1 1   12   11   36 o   32.025   2.6677   11.151   1.1609   7.6339   2.2825   14.792   2.3624   26.472   4.3112   37.577   3.1433 -11.10577 5.335441 
1 1 1   12   11   37 o   53.890   1.6469   29.946   1.2534   31.811   2.5129   28.090   2.5006   55.611   2.2593   52.168   2.3967 3.443672 3.293741 
1 1 1   12   11   38 o   29.500   2.8699   10.198   1.0480   13.019   1.9016   6.7338   2.3347   35.264   2.6962   23.736   5.0671 11.52838 5.739729 
1 1 1   12   11   39 o   17.919   4.0865   4.0740   1.1795   4.2731   2.3347   3.8707   2.3839   18.340   5.7373   17.498   5.8208 0.8413105 8.173045 
1 1 1   12   11   40 o   45.345   1.8506   21.600   1.1709   22.742   2.6204   20.678   2.1166   46.219   2.8348   44.472   2.3797 1.747456 3.701218 
1 1 1   12   12    0 o  398.253   3.5280  1584.02   19.813  1664.68   41.976  1511.91   37.524  407.825   5.1463  388.681   4.8272 19.14374 7.055907 
1 1 1   12   12    1 o  412.642   3.5259  1704.15   20.576  1691.01   40.950  1717.43   41.355  411.043   4.9812  414.241   4.9917 -3.197388 7.051896 
1 1 1   12   12    2 f  163.968   1.7028  266.498   3.9111  238.157   7.0748  301.535   8.7460  154.309   2.2924  173.628   2.5186 -19.31914 3.405664 
1 1 1   12   12    3 o  134.641   1.3992  181.342   2.6628  179.497   5.4098  183.131   5.2439  133.966   2.0191  135.316   1.9376 -1.350220 2.798432 
1 1 1   12   12    4 o  566.960   4.7722  3220.43   38.251  3201.91   75.233  3239.57   77.814  565.318   6.6541  568.602   6.8425 -3.284119 9.544474 
1 1 1   12   12    5 o  192.980   1.9031  371.761   5.1775  389.655   10.989  355.817   9.7905  197.360   2.7839  188.601   2.5956 8.759460 3.806165 
1 1 1   12   12    6 f  254.043   2.2214  639.343   7.8891  573.588   14.156  722.122   17.821  239.441   2.9560  268.644   3.3168 -29.20325 4.442855 
1 1 1   12   12    7 o  169.329   1.7103  282.050   3.9715  320.680   9.6123  254.853   6.7676  179.038   2.6844  159.620   2.1199 19.41742 3.420555 
1 1 1   12   12    8 o   77.828   1.0717   60.788   1.1676   57.923   2.5006   63.299   2.1903   76.100   1.6430   79.555   1.3766 -3.455284 2.143455 
1 1 1   12   12    9 o  165.056   1.7007  270.885   3.9442  246.602   7.2561  299.806   8.6415  157.004   2.3108  173.109   2.4960 -16.10445 3.401421 
1 1 1   12   12   10 o  235.530   2.2032  555.247   7.3361  533.747   14.540  577.142   14.807  230.926   3.1481  240.134   3.0831 -9.208420 4.406377 
1 1 1   12   12   11 o  100.947   1.3777  101.168   1.9533   88.329   3.5850  116.536   4.2916   93.965   1.9076  107.929   1.9881 -13.96382 2.755320 
1 1 1   12   12   12 o  125.867   1.5552  158.577   2.7462  159.378   5.1272  157.652   5.9136  126.215   2.0311  125.519   2.3557 0.6958618 3.110400 
1 1 1   12   12   13 o  204.438   2.0956  415.684   6.0138  379.438   11.010  459.313   13.253  194.692   2.8276  214.185   3.0937 -19.49265 4.191210 
1 1 1   12   12   14 f  116.420   1.4013  135.327   2.3028  145.766   4.8323  125.823   4.3991  120.700   2.0018  112.140   1.9614 8.559242 2.802545 
1 1 1   12   12   15 o  190.561   2.0332  363.458   5.4777  375.825   11.170  351.556   10.749  193.740   2.8827  187.382   2.8682 6.358566 4.066480 
1 1 1   12   12   16 o  146.114   2.4162  213.629   4.9767  188.083   9.5785  241.256   10.359  137.025   3.4952  155.202   3.3372 -18.17705 4.832484 
1 1 1   12   12   17 o  140.195   1.5981  196.268   3.1539  189.011   5.9136  204.561   6.7584  137.430   2.1515  142.961   2.3637 -5.530670 3.196264 
1 1 1   12   12   18 o   61.859   1.3909   37.927   1.2063   32.800   2.1903   44.212   2.6849   57.252   1.9129   66.467   2.0197 -9.215466 2.781828 
1 1 1   12   12   19 o  206.719   2.0574  428.084   6.0116  426.915   12.236  429.213   11.818  206.435   2.9636  207.003   2.8545 -0.5681763 4.114767 
1 1 1   12   12   20 o   78.930   1.2528   62.352   1.3897   62.285   2.9706   62.411   2.6112   78.886   1.8829   78.974   1.6532 -0.8770752E-01 2.505648 
1 1 1   12   12   21 o   55.674   1.5403   31.070   1.2105   32.023   2.3685   30.075   2.4760   56.551   2.0941   54.798   2.2592 1.752693 3.080515 
1 1 1   12   12   22 o  122.791   1.5583  150.975   2.7011  147.966   5.1886  154.242   5.6340  121.523   2.1348  124.058   2.2707 -2.534706 3.116675 
1 1 1   12   12   23 o   29.085   1.8112   8.5048   0.7412   8.8013   1.4193   8.1807   1.5514   29.622   2.3956   28.547   2.7172 1.075613 3.622439 
1 1 1   12   12   24 o   72.665   1.3361   52.884   1.3666   52.116   2.5774   53.751   2.9092   72.113   1.7871   73.216   1.9867 -1.103180 2.672182 
1 1 1   12   12   25 o   93.987   1.2512   88.203   1.6570   96.922   3.5482   80.563   3.1089   98.323   1.8043   89.651   1.7339 8.671883 2.502386 
1 1 1   12   12   26 o  148.861   1.7466  221.819   3.6593  242.740   7.9165  203.836   6.8045  155.330   2.5483  142.391   2.3894 12.93855 3.493256 
1 1 1   12   12   27 o   42.469   1.4859   18.175   0.8876   20.675   1.8002   15.744   1.7510   45.369   1.9839   39.570   2.2126 5.799053 2.971802 
1 1 1   12   12   28 o   21.364   2.7567   4.6785   0.8065   3.4652   1.4592   6.1778   1.8033   18.077   4.1255   24.652   3.6575 -6.574924 5.513389 
1 1 1   12   12   29 o   45.406   1.4908   21.259   0.9245   26.017   1.7725   16.073   1.9323   50.893   1.7415   39.918   2.4203 10.97435 2.981694 
1 1 1   12   12   30 f   47.144   1.4592   22.431   0.9696   21.670   2.0091   23.141   1.8739   46.351   2.1672   47.937   1.9546 -1.586224 2.918431 
1 1 1   12   12   31 o   36.765   1.9778   13.738   1.0038   13.615   1.7787   13.898   2.3040   36.655   2.4262   36.874   3.1241 -0.2191925 3.955613 
1 1 1   12   12   32 o   64.520   1.3812   42.067   1.2602   41.512   2.5037   42.630   2.5375   64.091   1.9532   64.949   1.9534 -0.8573914 2.762429 
1 1 1   12   12   33 o   15.560   3.0698   2.5127   0.7693   0.9492   1.4684   4.2332   1.6159   11.428   4.4551   19.693   4.2246 -8.264274 6.139657 
1 1 1   12   12   34 o   25.079   2.5251   6.5230   0.8885   5.7385   1.6189   7.4772   1.9692   23.459   3.4506   26.700   3.6875 -3.241449 5.050246 
1 1 1   12   12   35 o   36.848   2.0742   13.958   1.0703   11.333   1.9569   17.126   2.3624   33.046   2.9609   40.651   2.9057 -7.605644 4.148432 
1 1 1   12   12   36 o   24.062   2.9090   6.3718   0.9560   5.1548   1.8893   7.6186   1.9354   21.338   4.5603   26.785   3.6128 -5.446962 5.817967 
1 1 1   12   12   37 o   37.553   2.3317   15.187   1.2096   12.141   2.4822   18.082   2.3593   33.541   3.7003   41.566   2.8380 -8.024998 4.663302 
1 1 1   12   12   38 o   16.916   3.7493   3.4915   0.9962   3.6311   1.7695   3.3116   2.2794   17.376   4.8876   16.456   5.6868 0.9195995 7.498601 
1 1 1   12   12   39 o   21.054   3.3027   5.3044   0.9780   6.3099   1.8463   4.1718   2.0797   23.853   3.8701   18.254   5.3529 5.598574 6.605371 
1 1 1   12   12   40 o   35.825   2.1095   13.691   1.0429   14.438   2.4177   13.124   1.8340   36.387   3.3221   35.262   2.6005 1.125137 4.218905 
1 1 1   12   13    0 o  160.296   1.6576  254.750   3.7253  225.939   6.7645  290.064   8.2913  150.298   2.2504  170.294   2.4344 -19.99522 3.315202 
1 1 1   12   13    1 o  224.842   2.1126  504.116   6.6952  470.768   12.601  541.919   14.285  216.936   2.9044  232.748   3.0687 -15.81244 4.225224 
1 1 1   12   13    2 o  196.541   1.9213  386.401   5.3397  377.054   10.614  395.864   10.746  194.149   2.7334  198.933   2.7009 -4.784485 3.842685 
1 1 1   12   13    3 o  136.783   1.4733  187.086   2.8492  191.330   5.7969  182.984   5.6033  138.309   2.0956  135.258   2.0713 3.050140 2.946541 
1 1 1   12   13    4 o  254.109   2.3766  644.694   8.5233  688.413   17.928  605.073   16.248  262.301   3.4175  245.916   3.3035 16.38460 4.753153 
1 1 1   12   13    5 o   40.021   1.1376   15.417   0.6152   23.912   1.5299   9.7014   1.0291   48.897   1.5644   31.145   1.6522 17.75239 2.275268 
1 1 1   12   13    6 o  358.344   3.1285  1284.37   15.799  1309.88   33.402  1261.48   29.980  361.698   4.6174  354.990   4.2226 6.708771 6.257031 
1 1 1   12   13    7 f  270.204   2.5086  729.563   9.5691  764.654   20.039  697.491   18.315  276.409   3.6248  264.000   3.4688 12.40881 5.017162 
1 1 1   12   13    8 o  179.936   1.7740  323.367   4.5035  337.775   9.4863  310.345   8.5739  183.743   2.5814  176.129   2.4340 7.613922 3.547963 
1 1 1   12   13    9 o  110.833   1.3940  123.042   2.1808  129.555   4.3131  116.380   4.4114  113.805   1.8949  107.860   2.0450 5.944824 2.787948 
1 1 1   12   13   10 o   82.995   1.1753   69.075   1.3746   74.825   2.7249   63.222   2.7740   86.490   1.5752   79.500   1.7447 6.990547 2.350585 
1 1 1   12   13   11 o  285.071   2.6483  810.742   10.637  888.004   22.788  743.104   19.950  297.749   3.8267  272.394   3.6619 25.35483 5.296540 
1 1 1   12   13   12 o  137.539   1.5823  186.026   3.0123  162.604   5.2193  217.995   7.1240  127.484   2.0471  147.594   2.4134 -20.11050 3.164609 
1 1 1   12   13   13 o   94.973   1.2312   89.178   1.6344  103.609   3.7048   77.786   2.9245  101.766   1.8203   88.180   1.6583 13.58587 2.462370 
1 1 1   12   13   14 o  318.068   2.8132  1013.91   12.653  998.980   25.031  1029.18   25.587  315.703   3.9643  320.433   3.9925 -4.730347 5.626333 
1 1 1   12   13   15 o  191.939   2.7529  361.653   7.1955  418.188   17.818  323.355   12.070  204.208   4.3626  179.670   3.3589 24.53766 5.505861 
1 1 1   12   13   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   13   17 o  196.154   2.0447  384.951   5.6396  391.283   12.085  379.410   10.574  197.649   3.0573  194.660   2.7160 2.988693 4.089409 
1 1 1   12   13   18 o  114.253   1.3903  130.635   2.2463  130.366   4.5220  130.901   4.4636  114.135   1.9810  114.370   1.9514 -0.2350159 2.780678 
1 1 1   12   13   19 o   91.535   1.4255   83.803   1.8436   81.577   3.5727   86.176   3.8093   90.282   1.9787   92.788   2.0527 -2.506866 2.851059 
1 1 1   12   13   20 o  170.290   1.8514  287.764   4.4069  323.103   9.9502  259.670   7.9104  179.567   2.7706  161.013   2.4564 18.55382 3.702755 
1 1 1   12   13   21 o   47.617   3.0870   22.745   2.9399   22.745   2.9399  ?   ?    47.617   3.0870  ?   ?       ?      ? 
1 1 1   12   13   22 o  109.461   1.4065  119.737   2.1627  115.679   4.0151  124.474   4.6879  107.467   1.8681  111.454   2.1031 -3.986511 2.812909 
1 1 1   12   13   23 o   28.452   1.7660   8.1304   0.7012   10.211   1.4868   6.2730   1.3271   31.907   2.3300   24.997   2.6545 6.909962 3.532004 
1 1 1   12   13   24 o   43.306   1.5599   18.909   0.9479   17.289   1.9692   20.413   1.8278   41.497   2.3726   45.116   2.0257 -3.618095 3.119758 
1 1 1   12   13   25 o  117.126   1.5016  137.695   2.4865  142.728   5.0258  132.766   4.9213  119.248   2.1073  115.004   2.1396 4.243637 3.003111 
1 1 1   12   13   26 o   56.052   1.4775   31.523   1.1692   34.474   2.4177   28.760   2.2641   58.593   2.0631   53.511   2.1155 5.081280 2.954957 
1 1 1   12   13   27 o   57.909   1.3427   33.495   1.0944   37.632   2.3654   29.934   2.0367   61.215   1.9321   54.603   1.8650 6.611359 2.685385 
1 1 1   12   13   28 o   56.007   1.3031   31.228   1.0238   36.185   2.2702   27.156   1.8647   60.013   1.8914   52.002   1.7929 8.010914 2.606160 
1 1 1   12   13   29 f   20.630   3.0520   4.6885   0.8578   6.0334   1.5329   2.9798   1.9476   24.379   3.1440   16.882   5.2320 7.496773 6.103943 
1 1 1   12   13   30 o   36.003   2.0865   13.176   1.0527   13.194   2.2825   13.160   1.9538   35.981   3.1718   36.026   2.7116 -0.4514313E-01 4.172945 
1 1 1   12   13   31 o   20.977   2.8419   4.7689   0.8123   3.2287   1.6527   6.2577   1.5974   17.238   4.6759   24.716   3.2316 -7.478138 5.683900 
1 1 1   12   13   32 o   27.529   2.6108   8.2377   0.9317   5.4804   1.9139   10.853   1.8155   22.467   4.4166   32.591   2.7854 -10.12403 5.221570 
1 1 1   12   13   33 o   50.930   1.7806   26.487   1.2808   27.454   2.5283   25.495   2.5958   51.905   2.4355   49.954   2.5982 1.951439 3.561215 
1 1 1   12   13   34 o   68.716   1.6505   48.087   1.6001   45.856   3.0443   50.559   3.3731   67.076   2.2693   70.356   2.3971 -3.279251 3.300924 
1 1 1   12   13   35 o   11.172   3.3397   0.4233   0.8626   0.7956   1.3517  -0.2335   2.3839   10.702   4.2458   11.642   5.1562 -0.9404945 6.679314 
1 1 1   12   13   36 o   54.721   1.5132   30.605   1.1612   30.468   2.5037   30.723   2.1658   54.519   2.2962   54.923   1.9716 -0.4043121 3.026486 
1 1 1   12   13   37 o   37.373   2.0598   14.571   1.0817   12.478   1.9999   17.037   2.3562   34.477   2.9003   40.269   2.9256 -5.791855 4.119561 
1 1 1   12   13   38 o   13.434   3.8203   1.5161   1.1474   0.4116   2.2917   2.6235   2.2979   11.775   5.1448   15.094   5.6488 -3.318534 7.640549 
1 1 1   12   13   39 o   12.243   3.2859   1.3061   0.8195   2.5835   1.7818   0.2181   1.5176   14.717   5.0323   9.7694   4.2268 4.947611 6.571896 
1 1 1   12   13   40 o   19.609   3.7272   4.9147   1.0447   4.9060   2.4330   4.9213   1.8309   19.097   5.8334   20.121   4.6411 -1.023775 7.454448 
1 1 1   12   14    0 o  215.343   2.0918  460.827   6.3179  422.863   11.529  506.852   13.978  205.601   2.8038  225.086   3.1049 -19.48499 4.183532 
1 1 1   12   14    1 o  200.762   1.9704  400.059   5.5286  368.910   9.9502  439.007   12.442  192.041   2.5906  209.482   2.9696 -17.44174 3.940813 
1 1 1   12   14    2 o  305.655   2.6903  935.455   11.619  899.785   23.378  970.702   23.101  299.854   3.8982  311.457   3.7086 -11.60339 5.380508 
1 1 1   12   14    3 o   46.048   1.0139   21.279   0.6536   17.179   1.2657   25.657   1.3517   41.445   1.5269   50.651   1.3343 -9.206139 2.027787 
1 1 1   12   14    4 f  181.174   1.8059  328.047   4.6230  314.354   8.9518  342.669   9.5601  177.269   2.5249  185.079   2.5827 -7.809906 3.611856 
1 1 1   12   14    5 o  112.297   1.3455  123.309   2.0921  154.537   4.9705  100.611   3.6127  124.298   1.9994  100.296   1.8010 24.00277 2.690973 
1 1 1   12   14    6 o  139.580   1.5403  193.052   2.9916  177.890   5.3053  212.656   6.8598  133.359   1.9891  145.802   2.3524 -12.44296 3.080673 
1 1 1   12   14    7 o  114.459   1.3264  130.865   2.1444  139.331   4.4544  123.006   4.1349  118.023   1.8871  110.894   1.8643 7.129089 2.652706 
1 1 1   12   14    8 o  165.974   1.7322  275.856   4.0605  286.756   8.0210  264.680   8.2237  169.300   2.3689  162.648   2.5281 6.652283 3.464499 
1 1 1   12   14    9 o   16.146   2.1551   3.1869   0.4533   0.7373   1.1397   4.8046   0.7526   10.376   3.9535   21.916   1.7171 -11.54038 4.310255 
1 1 1   12   14   10 o  237.356   2.3783  564.202   7.9802  584.896   16.011  543.639   15.910  241.701   3.3122  233.012   3.4140 8.689072 4.756665 
1 1 1   12   14   11 o  147.906   1.6746  218.326   3.4438  213.559   6.1839  224.317   7.7722  146.098   2.1164  149.713   2.5957 -3.614792 3.349116 
1 1 1   12   14   12 o   80.558   1.1814   64.932   1.3455   63.467   2.7003   66.386   2.6819   79.652   1.6951   81.463   1.6461 -1.811569 2.362775 
1 1 1   12   14   13 o  179.313   1.8449  320.254   4.6353  341.966   10.248  302.324   8.4634  184.823   2.7724  173.802   2.4348 11.02083 3.689776 
1 1 1   12   14   14 o   93.203   1.2546   84.363   1.6028  106.650   3.9567   69.188   2.6941  103.243   1.9162   83.163   1.6198 20.08056 2.509117 
1 1 1   12   14   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   14   16 o  132.878   2.7615   0.0000   0.0000  ?   ?   176.775   7.3390  ?   ?   132.878   2.7615      ?      ? 
1 1 1   12   14   17 o  153.047   1.7361  233.433   3.7363  217.491   6.9212  252.134   8.1193  147.402   2.3477  158.693   2.5582 -11.29085 3.472201 
1 1 1   12   14   18 o  200.321   1.9188  400.912   5.4241  431.517   11.431  373.275   10.322  207.575   2.7534  193.067   2.6731 14.50745 3.837594 
1 1 1   12   14   19 o  101.318   1.3025  102.734   1.8662  102.285   3.7233  103.185   3.7417  101.096   1.8414  101.540   1.8425 -0.4437943 2.604928 
1 1 1   12   14   20 o   35.512   1.8074   13.036   0.8680   16.801   1.6896   9.0593   1.7848   40.964   2.0623   30.061   2.9687 10.90294 3.614719 
1 1 1   12   14   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   14   22 o  171.157   1.8274  293.760   4.4157  298.291   9.1822  289.563   8.5064  172.410   2.6629  169.903   2.5033 2.506516 3.654794 
1 1 1   12   14   23 o   56.147   1.1365   31.552   0.8923   39.180   1.8985   24.788   1.6835   62.550   1.5176   49.744   1.6921 12.80614 2.272938 
1 1 1   12   14   24 o  128.489   1.5541  165.450   2.8199  158.257   5.4159  173.264   5.8829  125.588   2.1562  131.390   2.2387 -5.802299 3.108239 
1 1 1   12   14   25 o  108.640   1.4458  118.514   2.2182  116.542   4.5466  120.392   4.3315  107.745   2.1099  109.535   1.9772 -1.790810 2.891535 
1 1 1   12   14   26 o  136.240   1.6897  186.738   3.2519  185.638   6.6724  187.785   6.3437  135.826   2.4562  136.654   2.3211 -0.8286743 3.379407 
1 1 1   12   14   27 o   43.387   1.5115   18.941   0.9260   19.639   1.8217   18.220   1.8831   44.209   2.0603   42.566   2.2120 1.643093 3.022918 
1 1 1   12   14   28 o   88.635   1.5695   79.137   1.9477   79.617   3.6096   78.576   4.2301   88.976   2.0284   88.294   2.3955 0.6822433 3.138929 
1 1 1   12   14   29 o  142.896   1.7493  204.071   3.4717  226.240   8.0241  187.165   6.1194  149.541   2.6829  136.251   2.2456 13.28990 3.498694 
1 1 1   12   14   30 o   66.655   1.3933   44.774   1.3131   44.704   2.6542   44.842   2.5989   66.598   1.9927   66.712   1.9479 -0.1145630 2.786583 
1 1 1   12   14   31 o   53.083   1.5339   28.553   1.1465   29.636   2.2088   27.384   2.3839   54.166   2.0389   51.999   2.2922 2.166962 3.067790 
1 1 1   12   14   32 o   46.869   1.6968   22.554   1.1030   24.819   2.0644   19.956   2.3685   49.514   2.0846   44.224   2.6778 5.289822 3.393608 
1 1 1   12   14   33 o   42.957   1.6580   18.794   1.0068   19.255   2.0029   18.328   2.0244   43.501   2.3022   42.413   2.3866 1.088200 3.316016 
1 1 1   12   14   34 o   45.986   1.5784   21.549   1.0201   21.427   1.9139   21.688   2.1842   45.903   2.0847   46.069   2.3706 -0.1666107 3.156811 
1 1 1   12   14   35 o   42.203   2.0684   18.835   1.2001   14.617   2.4730   22.813   2.3316   37.302   3.3148   47.105   2.4750 -9.802586 4.136806 
1 1 1   12   14   36 o   30.090   2.5844   9.6974   1.0902   8.7767   2.2518   10.562   2.1135   28.545   3.9443   31.635   3.3405 -3.090145 5.168775 
1 1 1   12   14   37 o   29.910   2.7012   9.7698   1.1306   9.0931   2.3839   10.380   2.1504   28.701   4.1530   31.119   3.4551 -2.418295 5.402359 
1 1 1   12   14   38 o   17.849   3.2135   3.7483   0.8148   4.7217   1.7848   2.9307   1.4991   19.973   4.5658   15.726   4.5233 4.246116 6.426968 
1 1 1   12   14   39 o   45.232   1.7649   21.379   1.1240   23.117   2.4207   19.873   2.0982   46.867   2.5826   43.598   2.4063 3.269306 3.529850 
1 1 1   12   14   40 o   28.878   2.8841   9.5154   1.1330   9.8765   2.6911   9.2529   1.9569   28.764   4.6778   28.992   3.3748 -0.2279472 5.768161 
1 1 1   12   15    0 o  402.816   3.4390  1617.83   19.509  1490.23   36.452  1764.76   41.973  385.812   4.7241  419.821   4.9989 -34.00806 6.877934 
1 1 1   12   15    1 o  206.678   1.9102  426.003   5.5669  394.764   10.512  461.168   11.833  198.650   2.6460  214.705   2.7557 -16.05527 3.820348 
1 1 1   12   15    2 o  253.942   2.3665  640.316   8.4085  705.051   18.837  588.122   15.188  265.436   3.5484  242.447   3.1322 22.98940 4.733071 
1 1 1   12   15    3 o  232.589   2.1768  540.966   7.1553  526.752   13.925  555.989   14.718  229.450   3.0345  235.728   3.1218 -6.277954 4.353603 
1 1 1   12   15    4 o   74.015   1.1100   54.182   1.1493   47.253   2.0644   62.884   2.5928   68.736   1.5017   79.293   1.6349 -10.55643 2.219908 
1 1 1   12   15    5 o  215.516   2.0179  464.766   6.1493  457.030   12.331  472.461   12.266  213.725   2.8848  217.306   2.8224 -3.580536 4.035826 
1 1 1   12   15    6 o  124.853   1.3690  154.764   2.3920  170.087   5.3514  142.378   4.3254  130.398   2.0520  119.308   1.8127 11.08975 2.737947 
1 1 1   12   15    7 o  196.968   1.9039  387.943   5.2966  358.259   10.307  419.325   10.896  189.221   2.7234  204.716   2.6613 -15.49487 3.807855 
1 1 1   12   15    8 o  176.592   1.8423  310.885   4.5827  336.101   9.8365  288.891   8.5801  183.268   2.6836  169.917   2.5248 13.35156 3.684637 
1 1 1   12   15    9 o  162.529   1.7956  264.201   4.1250  277.137   8.4449  251.848   8.0640  166.417   2.5373  158.642   2.5416 7.774536 3.591288 
1 1 1   12   15   10 o  127.749   1.5770  161.775   2.8205  144.562   5.0903  183.165   6.3252  120.203   2.1174  135.296   2.3376 -15.09290 3.153962 
1 1 1   12   15   11 o   69.921   1.0498   48.950   1.0366   47.008   2.1043   50.835   2.0429   68.552   1.5348   71.290   1.4328 -2.737732 2.099671 
1 1 1   12   15   12 o  129.129   1.4231  166.340   2.5803  159.882   4.7739  173.936   5.6156  126.414   1.8882  131.844   2.1296 -5.430473 2.846164 
1 1 1   12   15   13 o  134.137   1.4647  179.267   2.7628  192.872   5.9996  167.654   5.1210  138.831   2.1608  129.444   1.9781 9.386627 2.929457 
1 1 1   12   15   14 o  358.990   6.3406   0.0000   0.0000  ?   ?   1296.43   45.524  ?   ?   358.990   6.3406      ?      ? 
1 1 1   12   15   15 o   68.427   2.5590   0.0000   0.0000  ?   ?    46.866   3.5021  ?   ?    68.427   2.5590      ?      ? 
1 1 1   12   15   16 o   41.822   1.3923   17.457   0.8034   23.894   1.7695   12.104   1.4715   48.868   1.8105   34.777   2.1156 14.09077 2.784518 
1 1 1   12   15   17 o   90.024   1.2418   81.021   1.5772   79.380   3.0167   82.818   3.3055   89.072   1.6934   90.976   1.8167 -1.904449 2.483536 
1 1 1   12   15   18 o   41.756   1.5018   17.128   0.8718   13.501   1.5329   21.909   2.0214   36.728   2.0869   46.785   2.1603 -10.05717 3.003659 
1 1 1   12   15   19 o  257.787   2.4640  666.168   8.9740  683.206   18.546  650.194   17.388  260.963   3.5533  254.611   3.4145 6.351517 4.927977 
1 1 1   12   15   20 o   76.117   1.2489   58.056   1.3420   60.263   2.6358   55.766   2.7341   77.595   1.6984   74.638   1.8316 2.956955 2.497842 
1 1 1   12   15   21 o   37.589   1.5471   14.111   0.8180   16.506   1.7418   11.990   1.5421   40.588   2.1458   34.590   2.2292 5.997597 3.094113 
1 1 1   12   15   22 o   36.285   1.8759   13.459   0.9133   19.762   1.9630   7.9749   1.7080   44.398   2.2107   28.173   3.0314 16.22563 3.751840 
1 1 1   12   15   23 o   65.901   1.3047   43.597   1.2127   45.484   2.3685   41.616   2.4852   67.372   1.7578   64.430   1.9286 2.941635 2.609486 
1 1 1   12   15   24 o   17.561   2.4179   3.2191   0.5834   2.5037   1.1950   3.9014   1.1397   15.433   3.8741   19.689   2.8943 -4.255349 4.835859 
1 1 1   12   15   25 o  148.431   1.8147  221.617   3.8081  223.589   7.7506  219.712   7.4865  149.068   2.5997  147.794   2.5327 1.274902 3.629488 
1 1 1   12   15   26 o  112.966   1.5056  128.248   2.4054  128.428   4.8046  128.068   4.8169  113.046   2.1251  112.886   2.1335 0.1605225 3.011277 
1 1 1   12   15   27 o   65.717   1.2620   43.446   1.1668   45.201   2.2395   41.536   2.4361   67.121   1.6682   64.312   1.8940 2.809113 2.523901 
1 1 1   12   15   28 o   26.175   2.2231   6.8277   0.8100   8.5801   1.8708   5.4897   1.4285   29.077   3.2171   23.273   3.0689 5.803413 4.446106 
1 1 1   12   15   29 o   57.834   1.4609   33.551   1.1581   32.689   2.0091   34.723   2.7341   57.020   1.7617   58.649   2.3309 -1.628498 2.921774 
1 1 1   12   15   30 o   16.152   3.3155   2.7952   0.8018   2.8447   1.6128   2.7464   1.5944   16.280   4.6946   16.024   4.6830 0.2560520 6.630959 
1 1 1   12   15   31 o   16.128   3.0831   2.8034   0.7344   3.6372   1.5114   2.0152   1.4285   18.314   4.2118   13.942   4.5037 4.371192 6.166251 
1 1 1   12   15   32 o   8.5865   2.5949  -0.3182   0.5808  -1.2104   1.0383   0.8141   1.3179   6.3787   3.0238   10.794   4.2180 -4.415625 5.189876 
1 1 1   12   15   33 o   37.600   1.7973   14.456   0.9504   12.300   1.8371   16.767   1.9692   34.658   2.6502   40.541   2.4286 -5.882679 3.594687 
1 1 1   12   15   34 o   13.037   3.3948   1.1518   0.8029  -0.1290   1.2564   3.4191   2.2241   8.7138   3.8083   17.360   5.6209 -8.646177 6.789576 
1 1 1   12   15   35 o   42.517   1.8694   18.612   1.1000   18.091   1.9507   19.286   2.5221   41.995   2.3226   43.040   2.9300 -1.045467 3.738862 
1 1 1   12   15   36 o   57.452   1.7081   34.020   1.3875   32.818   2.7341   35.257   2.8170   56.417   2.4231   58.487   2.4083 -2.069752 3.416298 
1 1 1   12   15   37 o   16.197   3.1081   2.9581   0.7766   1.4930   1.4438   4.6633   1.6804   12.223   4.4954   20.172   4.2933 -7.949510 6.216145 
1 1 1   12   15   38 o   21.418   3.1714   5.3298   0.8953   5.1272   2.2364   5.4651   1.4930   20.297   5.4096   22.540   3.3119 -2.243338 6.342882 
1 1 1   12   15   39 o   15.793   3.6501   3.0817   0.9359   3.0413   2.0705   3.1150   1.7080   15.651   5.4189   15.936   4.8916 -0.2854872 7.300161 
1 1 1   12   16    0 o  230.489   2.1747  531.433   7.0863  511.085   13.965  552.394   14.386  226.010   3.0895  234.967   3.0613 -8.957489 4.349350 
1 1 1   12   16    1 o  323.115   2.7389  1044.91   12.515  1061.14   25.187  1028.88   24.874  325.609   3.8677  320.620   3.8790 4.988831 5.477796 
1 1 1   12   16    2 o  377.383   3.2305  1425.35   17.233  1463.17   35.294  1389.27   33.675  382.267   4.6164  372.499   4.5202 9.768372 6.460914 
1 1 1   12   16    3 o  224.545   2.0774  503.449   6.5836  474.605   12.552  535.265   13.845  217.797   2.8816  231.292   2.9931 -13.49524 4.154781 
1 1 1   12   16    4 o  279.473   2.4664  781.820   9.7451  758.261   19.452  805.472   19.529  275.250   3.5335  283.696   3.4418 -8.445435 4.932731 
1 1 1   12   16    5 o  213.588   1.9727  454.240   5.9254  419.997   10.973  494.435   12.881  204.885   2.6779  222.291   2.8973 -17.40607 3.945311 
1 1 1   12   16    6 o  250.734   2.2770  627.032   8.0415  672.909   17.252  586.979   15.062  259.287   3.3269  242.180   3.1097 17.10670 4.553919 
1 1 1   12   16    7 o  122.330   1.3742  149.559   2.3753  156.859   4.9060  142.707   4.6049  125.221   1.9589  119.439   1.9277 5.781883 2.748377 
1 1 1   12   16    8 f  199.176   1.9921  396.880   5.6088  407.003   11.480  387.210   10.967  201.656   2.8464  196.695   2.7878 4.960999 3.984247 
1 1 1   12   16    9 o   54.347   1.1026   29.361   0.8418   34.655   1.8278   24.840   1.5606   58.861   1.5527   49.833   1.5658 9.027634 2.205125 
1 1 1   12   16   10 o   38.351   1.1658   14.967   0.6120   12.795   1.3517   16.764   1.1182   35.762   1.8898   40.939   1.3657 -5.176945 2.331640 
1 1 1   12   16   11 o  213.230   2.0974  453.517   6.3024  494.500   13.480  417.530   11.836  222.238   3.0328  204.222   2.8979 18.01596 4.194722 
1 1 1   12   16   12 o  145.461   1.6182  211.578   3.3258  204.776   6.4420  218.837   6.8751  143.048   2.2517  147.874   2.3247 -4.825974 3.236373 
1 1 1   12   16   13 o  119.081   2.0793  141.896   4.9521  141.896   4.9521  ?   ?   119.081   2.0793  ?   ?       ?      ? 
1 1 1   12   16   14 o   41.783   3.1725   0.0000   0.0000  ?   ?    17.483   2.6511  ?   ?    41.783   3.1725      ?      ? 
1 1 1   12   16   15 o  133.374   2.9828   0.0000   0.0000  ?   ?   178.133   7.9565  ?   ?   133.374   2.9828      ?      ? 
1 1 1   12   16   16 o  163.223   1.7491  265.683   4.0231  243.357   7.5510  291.142   8.6108  155.916   2.4215  170.530   2.5247 -14.61403 3.498256 
1 1 1   12   16   17 o  192.343   1.9824  369.665   5.3771  350.841   10.178  390.752   11.400  187.172   2.7188  197.514   2.8859 -10.34149 3.964875 
1 1 1   12   16   18 o  148.214   1.6241  215.478   3.3291  259.811   7.9288  183.392   5.7385  161.076   2.4612  135.353   2.1198 25.72243 3.248264 
1 1 1   12   16   19 o  105.794   1.4020  111.451   2.0859  102.122   3.8584  122.428   4.5404  101.005   1.9100  110.583   2.0529 -9.578224 2.804063 
1 1 1   12   16   20 o  217.316   2.2136  473.715   6.7999  452.278   13.357  495.946   13.852  212.305   3.1457  222.326   3.1152 -10.02048 4.427166 
1 1 1   12   16   21 o  121.720   1.4826  148.458   2.5519  149.969   5.1395  146.967   5.0688  122.335   2.1006  121.105   2.0927 1.229393 2.965113 
1 1 1   12   16   22 f  113.522   1.4048  128.954   2.2498  124.259   4.2824  134.151   4.7401  111.357   1.9228  115.688   2.0487 -4.331367 2.809662 
1 1 1   12   16   23 o   68.449   1.3179   46.768   1.2708   52.307   2.7218   41.917   2.3839   72.233   1.8840   64.666   1.8432 7.566849 2.635736 
1 1 1   12   16   24 o   81.339   1.3556   66.348   1.5587   63.320   3.0689   69.473   3.1672   79.451   1.9313   83.226   1.9028 -3.774673 2.711202 
1 1 1   12   16   25 o  142.167   1.5638  203.024   3.1435  208.896   6.3836  197.327   6.1931  144.192   2.2136  140.143   2.2096 4.048523 3.127648 
1 1 1   12   16   26 o   37.860   1.7763   14.410   0.9490   13.044   1.8186   15.901   1.9845   35.986   2.5269   39.735   2.4972 -3.749329 3.552612 
1 1 1   12   16   27 o   90.883   1.4337   83.038   1.8423   82.099   3.7110   83.964   3.6587   90.367   2.0533   91.399   2.0015 -1.032616 2.867419 
1 1 1   12   16   28 o   77.390   1.4158   60.434   1.5380   57.382   3.2440   63.185   2.9245   75.491   2.1486   79.288   1.8443 -3.796692 2.831571 
1 1 1   12   16   29 o  114.668   1.5340  132.631   2.4864  138.962   5.0319  126.447   4.9152  117.385   2.1434  111.951   2.1952 5.433823 3.068073 
1 1 1   12   16   30 o   92.026   1.5358   85.628   1.9971   87.358   3.9352   83.844   4.0550   92.996   2.1158   91.057   2.2267 1.938881 3.071591 
1 1 1   12   16   31 o   17.072   3.2957   3.1899   0.8171   3.0351   1.5852   3.3546   1.6865   16.666   4.6055   17.479   4.7155 -0.8132133 6.591360 
1 1 1   12   16   32 f   25.484   3.0085   6.9453   1.0519   8.2514   2.1934   5.7416   2.0214   28.074   3.9064   22.893   4.5765 5.180880 6.017055 
1 1 1   12   16   33 o   50.652   1.7044   26.069   1.2159   28.794   2.6143   23.700   2.2733   53.093   2.4620   48.211   2.3576 4.882118 3.408789 
1 1 1   12   16   34 o   41.993   1.8005   18.125   1.0650   18.026   2.2395   18.214   2.0306   41.825   2.6772   42.161   2.4082 -0.3361053 3.600943 
1 1 1   12   16   35 o   31.638   2.4860   10.583   1.1080   11.019   2.3593   10.196   2.0890   32.174   3.6664   31.101   3.3583 1.073259 4.972040 
1 1 1   12   16   36 o   30.319   2.2832   9.7245   0.9777   8.9979   1.9046   10.491   2.0091   29.135   3.2686   31.503   3.1887 -2.367502 4.566388 
1 1 1   12   16   37 o   11.701   3.1330   0.6633   0.8332  -1.2749   1.6558   2.6266   1.6773   8.3809   3.9272   15.021   4.8826 -6.640600 6.265971 
1 1 1   12   16   38 o   22.682   3.2903   5.8423   0.9958   4.1257   1.6742   8.3620   2.4576   18.713   4.5181   26.651   4.7844 -7.937819 6.580558 
1 1 1   12   16   39 o   57.411   1.7401   34.256   1.3950   31.236   2.5006   38.065   3.1549   54.759   2.2833   60.062   2.6264 -5.303101 3.480123 
1 1 1   12   17    0 o   74.435   0.9840   54.865   1.0266   47.278   1.8616   64.192   2.2886   68.755   1.3538   80.115   1.4283 -11.35997 1.967991 
1 1 1   12   17    1 o  118.499   1.2887  140.467   2.1587  146.003   4.3469  135.005   4.2885  120.819   1.7989  116.179   1.8457 4.640091 2.577315 
1 1 1   12   17    2 o  221.273   2.0375  488.602   6.3575  520.793   13.498  459.943   12.018  228.141   2.9583  214.406   2.8026 13.73552 4.075052 
1 1 1   12   17    3 o  245.248   2.2743  601.751   7.8655  605.598   16.484  598.241   15.044  245.990   3.3506  244.507   3.0763 1.483398 4.548658 
1 1 1   12   17    4 o  144.431   1.5056  208.648   3.0714  193.183   6.0180  224.769   6.2730  138.965   2.1653  149.898   2.0924 -10.93262 3.011123 
1 1 1   12   17    5 o  117.130   1.3265  137.231   2.1971  137.945   4.4298  136.529   4.3592  117.432   1.8861  116.828   1.8656 0.6039505 2.652931 
1 1 1   12   17    6 o   32.601   1.2341   10.721   0.5472   6.7860   1.0138   15.335   1.1889   26.045   1.9462   39.156   1.5181 -13.11083 2.468229 
1 1 1   12   17    7 o  127.368   1.4661  161.785   2.6297  152.709   4.9244  172.186   5.6433  123.549   1.9929  131.187   2.1508 -7.637741 2.932196 
1 1 1   12   17    8 o  119.601   1.3566  142.988   2.2929  149.944   4.7217  136.421   4.4575  122.426   1.9284  116.775   1.9086 5.650497 2.713163 
1 1 1   12   17    9 o  256.218   2.4101  656.943   8.7223  673.268   18.076  641.719   16.856  259.284   3.4857  253.152   3.3292 6.131622 4.820142 
1 1 1   12   17   10 o  149.242   1.6371  222.916   3.4544  229.589   6.9304  216.284   6.8874  151.470   2.2877  147.013   2.3424 4.456818 3.274252 
1 1 1   12   17   11 o   71.734   1.1464   50.927   1.1516   61.268   2.5713   42.538   2.0859   78.259   1.6428   65.209   1.5994 13.04958 2.292763 
1 1 1   12   17   12 o  205.254   2.0341  420.797   5.8876  446.002   12.485  398.303   11.142  211.049   2.9578  199.458   2.7931 11.59048 4.068129 
1 1 1   12   17   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   17   14 o  251.779   4.8402   0.0000   0.0000  ?   ?   636.073   24.373  ?   ?   251.779   4.8402      ?      ? 
1 1 1   12   17   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   17   16 o   71.761   1.2413   51.510   1.2514   51.779   2.6849   51.275   2.3439   71.934   1.8663   71.588   1.6371 0.3453751 2.482537 
1 1 1   12   17   17 o  182.127   2.7080   0.0000   0.0000  ?   ?   332.209   9.8642  ?   ?   182.127   2.7080      ?      ? 
1 1 1   12   17   18 o  136.837   1.6900  187.439   3.2577  188.931   6.8843  186.099   6.1839  137.344   2.5062  136.330   2.2680 1.013992 3.380097 
1 1 1   12   17   19 o   32.009   1.8828   10.631   0.8110   13.394   1.5391   7.5540   1.7142   36.573   2.1041   27.445   3.1230 9.128889 3.765654 
1 1 1   12   17   20 o  127.070   2.5203   0.0000   0.0000  ?   ?   161.882   6.4051  ?   ?   127.070   2.5203      ?      ? 
1 1 1   12   17   21 o   39.053   1.5007   15.233   0.8208   15.928   1.8094   14.656   1.5022   39.858   2.2698   38.247   1.9638 1.611885 3.001438 
1 1 1   12   17   22 o   92.764   1.4742   86.435   1.9292   93.063   3.8461   79.764   3.8707   96.349   1.9959   89.179   2.1702 7.169609 2.948476 
1 1 1   12   17   23 o   31.844   1.7788   10.087   0.7868   9.3020   1.3885   11.114   1.8155   30.441   2.2807   33.248   2.7303 -2.806437 3.557582 
1 1 1   12   17   24 o   22.294   2.2587   4.9230   0.6936   5.7385   1.6650   4.3407   1.1889   23.828   3.4939   20.760   2.8634 3.067860 4.517340 
1 1 1   12   17   25 o   45.646   1.3159   20.819   0.8458   22.773   1.8217   19.126   1.5790   47.631   1.9123   43.660   1.8083 3.971020 2.631885 
1 1 1   12   17   26 o   97.384   1.4133   95.142   1.9439   90.384   3.7417  100.285   4.0458   94.860   1.9722   99.909   2.0248 -5.048721 2.826540 
1 1 1   12   17   27 o   79.682   1.4009   63.731   1.5612   62.675   2.8600   65.000   3.4376   78.991   1.8103   80.373   2.1385 -1.381470 2.801892 
1 1 1   12   17   28 o   54.223   1.5059   29.702   1.1497   32.701   2.2886   26.674   2.3101   57.004   2.0074   51.443   2.2454 5.561420 3.011886 
1 1 1   12   17   29 o  113.670   1.5417  130.498   2.4753  137.893   4.9521  123.107   4.9490  116.921   2.1177  110.418   2.2410 6.503082 3.083312 
1 1 1   12   17   30 f   24.891   2.4657   6.3330   0.8630   5.5265   1.5974   7.2806   1.8770   23.187   3.4447   26.596   3.5287 -3.408730 4.931318 
1 1 1   12   17   31 o   65.913   1.4890   43.971   1.3864   44.590   2.8631   43.389   2.6880   66.343   2.1578   65.483   2.0524 0.8593063 2.978020 
1 1 1   12   17   32 o   19.492   2.9067   4.1089   0.7754   4.3592   1.3916   3.7939   1.7510   20.503   3.3937   18.481   4.7201 2.022072 5.813467 
1 1 1   12   17   33 o   51.906   1.6303   27.425   1.1459   27.187   1.9569   27.762   2.7648   51.800   1.8889   52.012   2.6578 -0.2125702 3.260665 
1 1 1   12   17   34 o   45.291   1.6943   21.030   1.0852   20.880   2.1750   21.178   2.1658   45.125   2.4100   45.458   2.3821 -0.3338051 3.388587 
1 1 1   12   17   35 o   33.121   2.1789   11.386   0.9980   10.826   1.7572   12.122   2.3101   32.343   2.7165   33.899   3.4074 -1.555668 4.357728 
1 1 1   12   17   36 o   14.119   3.7430   2.0362   1.0026   2.2057   1.7418   1.8063   2.3624   14.167   4.9639   14.072   5.6034 0.9495354E-01 7.485904 
1 1 1   12   17   37 o   34.763   2.0990   12.574   1.0130   9.6645   1.7787   16.423   2.3531   30.197   2.9451   39.329   2.9916 -9.131649 4.198063 
1 1 1   12   17   38 o   33.331   2.7731   12.379   1.3024   13.658   2.6327   11.127   2.5774   35.190   3.7407   31.472   4.0947 3.717760 5.546144 
1 1 1   12   17   39 o   19.056   3.6285   4.6458   1.0600   6.1471   2.0152   2.9798   2.2364   22.639   4.6107   15.472   5.6040 7.167367 7.257000 
1 1 1   12   18    0 o   55.947   0.8992   31.178   0.7089   34.425   1.5176   28.333   1.3302   58.669   1.2933   53.226   1.2496 5.443321 1.798360 
1 1 1   12   18    1 o  169.653   1.6683  287.026   3.9799  302.715   8.6108  273.543   7.4004  173.947   2.4751  165.360   2.2377 8.586624 3.336684 
1 1 1   12   18    2 o  235.281   2.1466  549.083   7.0803  625.385   15.769  486.902   12.850  249.978   3.1540  220.584   2.9128 29.39388 4.293227 
1 1 1   12   18    3 o   94.077   1.1217   88.527   1.4922   87.070   2.9768   89.991   2.9921   93.301   1.5952   94.854   1.5772 -1.552589 2.243320 
1 1 1   12   18    4 o  166.420   1.6900  277.073   3.9770  272.290   7.8705  281.960   8.0394  164.968   2.3854  167.872   2.3945 -2.903625 3.379944 
1 1 1   12   18    5 o  144.409   1.4380  208.185   2.9287  219.144   6.1993  198.371   5.5511  148.002   2.0943  140.816   1.9710 7.185638 2.875970 
1 1 1   12   18    6 f  253.760   2.3612  644.567   8.4713  656.421   17.258  633.139   16.638  256.049   3.3702  251.472   3.3081 4.576202 4.722447 
1 1 1   12   18    7 o  112.600   1.3762  126.680   2.1881  121.651   4.2025  132.142   4.5650  110.273   1.9055  114.927   1.9860 -4.654434 2.752321 
1 1 1   12   18    8 o  214.105   2.1002  457.166   6.3301  491.225   13.640  427.671   11.812  221.509   3.0788  206.700   2.8572 14.80887 4.200341 
1 1 1   12   18    9 o   96.192   1.2051   92.030   1.6308  105.072   3.5328   80.849   3.0290  102.485   1.7236   89.899   1.6847 12.58522 2.410139 
1 1 1   12   18   10 o  111.448   1.4191  123.837   2.2193  130.308   4.8538  118.386   4.0888  114.117   2.1267  108.778   1.8794 5.338219 2.838126 
1 1 1   12   18   11 o  219.397   2.1519  480.936   6.6594  508.643   14.088  456.099   12.629  225.368   3.1256  213.426   2.9586 11.94150 4.303821 
1 1 1   12   18   12 f   88.573   1.5973   77.835   1.9848   65.725   3.6311   92.433   4.3776   81.041   2.2403   96.105   2.2775 -15.06424 3.194669 
1 1 1   12   18   13 o   81.649   2.4870   66.724   4.0612   66.724   4.0612  ?   ?    81.649   2.4870  ?   ?       ?      ? 
1 1 1   12   18   14 o   57.802   1.2288   33.076   0.9940   40.566   2.2149   26.978   1.8033   63.676   1.7392   51.928   1.7363 11.74769 2.457568 
1 1 1   12   18   15 f  177.002   2.7760   0.0000   0.0000  ?   ?   313.743   9.8273  ?   ?   177.002   2.7760      ?      ? 
1 1 1   12   18   16 o   62.989   1.2491   39.456   1.1052   46.768   2.3992   33.211   2.0490   68.366   1.7547   57.611   1.7783 10.75511 2.498263 
1 1 1   12   18   17 o   30.354   1.8386   9.2951   0.7810   7.8305   1.5729   10.740   1.5514   27.958   2.8129   32.750   2.3685 -4.792704 3.677243 
1 1 1   12   18   18 o  169.656   1.9094  288.337   4.5650  286.958   8.6938  289.861   9.6123  169.245   2.5684  170.066   2.8260 -0.8215027 3.818785 
1 1 1   12   18   19 o  124.977   1.6172  155.944   2.8482  145.373   5.3514  167.971   6.0887  120.470   2.2211  129.483   2.3512 -9.012230 3.234353 
1 1 1   12   18   20 o  121.995   1.5586  149.091   2.6854  137.380   5.2347  161.427   5.5142  117.075   2.2356  126.916   2.1724 -9.841766 3.117254 
1 1 1   12   18   21 f   79.414   1.4533   62.865   1.6180   58.807   2.9553   67.774   3.5758   76.609   1.9288   82.220   2.1745 -5.611282 2.906691 
1 1 1   12   18   22 o   93.629   1.3253   87.673   1.7505   93.146   3.7018   82.763   3.3208   96.389   1.9202   90.869   1.8273 5.520157 2.650689 
1 1 1   12   18   23 o   62.389   1.3596   38.798   1.1867   48.375   2.5897   30.698   2.1903   69.457   1.8642   55.321   1.9797 14.13605 2.719286 
1 1 1   12   18   24 o   68.283   1.1831   46.783   1.1384   47.524   2.1842   45.976   2.3777   68.857   1.5860   67.709   1.7559 1.148712 2.366116 
1 1 1   12   18   25 o  116.386   1.5128  135.717   2.4821  126.339   4.6787  146.313   5.2869  112.131   2.0862  120.640   2.1912 -8.509048 3.025508 
1 1 1   12   18   26 o   58.396   1.3317   33.501   1.0761   27.869   1.8555   41.278   2.5620   52.694   1.7606   64.097   1.9986 -11.40216 2.663470 
1 1 1   12   18   27 o   32.551   1.6728   10.606   0.7632   12.927   1.6681   8.6477   1.4070   35.816   2.3287   29.286   2.4021 6.529139 3.345605 
1 1 1   12   18   28 o   38.474   1.7343   14.988   0.9407   16.128   1.8647   13.827   1.8985   39.973   2.3324   36.976   2.5672 2.997295 3.468552 
1 1 1   12   18   29 o   49.808   1.7273   24.643   1.1942   20.656   2.0797   30.020   2.8047   45.200   2.3006   54.415   2.5772 -9.214394 3.454639 
1 1 1   12   18   30 o   56.334   1.6061   32.184   1.2759   33.110   2.4730   31.196   2.6358   57.206   2.1614   55.461   2.3762 1.745102 3.212216 
1 1 1   12   18   31 o   28.631   2.3041   8.3241   0.9050   7.5940   1.5483   9.3512   2.1780   27.243   2.8416   30.018   3.6279 -2.774769 4.608258 
1 1 1   12   18   32 o   29.442   2.5536   9.1927   1.0353   7.1885   2.1289   11.090   2.0152   26.096   4.0790   32.788   3.0731 -6.692507 5.107107 
1 1 1   12   18   33 o   46.668   1.9743   22.506   1.2970   23.909   2.5252   21.025   2.6665   48.252   2.6166   45.085   2.9572 3.167767 3.948667 
1 1 1   12   18   34 o   20.806   3.5266   4.8969   1.0388   3.1181   1.8616   7.1424   2.3501   16.528   5.1137   25.084   4.8577 -8.555838 7.053174 
1 1 1   12   18   35 o   47.924   2.0223   24.137   1.3480   27.688   2.6112   20.349   2.7863   51.813   2.5198   44.034   3.1638 7.778717 4.044628 
1 1 1   12   18   36 o   30.515   2.4454   10.055   1.0335   10.832   1.9169   9.1453   2.2426   32.063   2.9893   28.966   3.8710 3.096546 4.890836 
1 1 1   12   18   37 o   23.978   3.3845   6.8109   1.0998   7.3267   2.3992   6.3744   2.0306   24.622   5.0458   23.334   4.5121 1.287888 6.769011 
1 1 1   12   18   38 o   16.855   3.4334   3.4730   0.8923   2.4484   1.7664   4.5189   1.8033   14.387   5.0028   19.323   4.7037 -4.935843 6.866830 
1 1 1   12   18   39 o   28.687   2.4404   9.0689   0.9894   9.5754   2.0275   8.5862   1.9323   29.478   3.4390   27.896   3.4634 1.582470 4.880811 
1 1 1   12   19    0 o  161.535   1.6092  261.066   3.6749  261.685   7.2468  260.429   7.4557  161.731   2.2404  161.340   2.3106 0.3910217 3.218407 
1 1 1   12   19    1 o  399.126   3.4187  1595.70   19.289  1646.35   39.463  1547.28   37.730  405.312   4.8682  392.940   4.8010 12.37274 6.837344 
1 1 1   12   19    2 o  148.413   1.5415  220.049   3.2307  209.833   6.2024  231.156   6.7430  144.824   2.1413  152.002   2.2181 -7.177933 3.083051 
1 1 1   12   19    3 o  189.828   1.9062  359.355   5.1012  324.864   9.6276  398.226   10.850  180.174   2.6718  199.481   2.7196 -19.30664 3.812439 
1 1 1   12   19    4 o   87.572   1.1448   76.597   1.4115   78.775   3.0106   74.674   2.6573   88.742   1.6962   86.403   1.5377 2.338486 2.289505 
1 1 1   12   19    5 o  154.046   1.6371  237.171   3.5625  221.691   6.8905  253.741   7.3759  148.848   2.3146  159.245   2.3159 -10.39647 3.274253 
1 1 1   12   19    6 o   51.257   1.6122   26.281   1.6527   26.281   1.6527  ?   ?    51.257   1.6122  ?   ?       ?      ? 
1 1 1   12   19    7 o  148.486   1.6392  220.006   3.4224  210.920   6.3713  230.550   7.3943  145.188   2.1942  151.784   2.4358 -6.595566 3.278333 
1 1 1   12   19    8 o  178.767   1.8398  318.788   4.6365  346.472   9.8795  294.307   8.7368  186.052   2.6550  171.481   2.5474 14.57103 3.679502 
1 1 1   12   19    9 o  161.483   1.7036  260.924   3.8895  257.326   7.6431  264.653   7.9196  160.351   2.3833  162.615   2.4351 -2.263977 3.407280 
1 1 1   12   19   10 o  131.540   1.4946  173.067   2.7789  165.040   5.4436  181.438   5.6771  128.425   2.1194  134.655   2.1080 -6.229553 2.989204 
1 1 1   12   19   11 o   53.747   1.1014   28.335   0.8225   36.010   1.9169   22.567   1.4408   59.997   1.5975   47.496   1.5167 12.50038 2.202838 
1 1 1   12   19   12 o  126.158   2.2480  159.514   4.0030  146.086   7.9135  173.261   8.1009  120.775   3.2761  131.541   3.0792 -10.76601 4.496070 
1 1 1   12   19   13 o   18.717   4.6047   0.0000   0.0000  ?   ?    3.6557   1.7142  ?   ?    18.717   4.6047      ?      ? 
1 1 1   12   19   14 o   32.035   1.6543   10.940   0.6849   6.5280   1.4561   14.859   1.2933   25.531   2.8516   38.538   1.6780 -13.00662 3.308691 
1 1 1   12   19   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   19   16 o  104.539   1.4667  108.481   2.1465  120.825   4.8046   98.513   3.8799  109.864   2.1866   99.213   1.9554 10.65116 2.933366 
1 1 1   12   19   17 o  115.250   1.4138  132.129   2.2858  121.777   4.1779  144.636   5.0473  110.302   1.8938  120.197   2.0996 -9.894905 2.827531 
1 1 1   12   19   18 o  114.811   1.6911  133.029   2.6803  140.452   4.8568  123.887   5.9812  118.437   2.0504  111.184   2.6898 7.253685 3.382150 
1 1 1   12   19   19 o  174.684   3.8505   0.0000   0.0000  ?   ?   306.963   13.452  ?   ?   174.684   3.8505      ?      ? 
1 1 1   12   19   20 o  188.023   2.1168  354.261   5.5971  368.950   12.064  341.548   10.442  191.606   3.1481  184.441   2.8306 7.165482 4.233531 
1 1 1   12   19   21 o   40.824   1.4712   17.129   0.8110   23.786   1.6742   10.875   1.5729   48.728   1.7180   32.920   2.3889 15.80767 2.942496 
1 1 1   12   19   22 o   65.743   1.2598   43.189   1.1675   40.400   2.1995   46.344   2.4883   63.492   1.7321   67.994   1.8298 -4.502243 2.519624 
1 1 1   12   19   23 o   39.935   1.4920   16.011   0.8424   16.174   1.6712   15.845   1.6988   40.143   2.0815   39.728   2.1380 0.4140434 2.983958 
1 1 1   12   19   24 o   66.715   1.4617   44.058   1.3530   50.602   3.1611   39.162   2.3654   70.961   2.2273   62.469   1.8933 8.492245 2.923299 
1 1 1   12   19   25 o   73.675   1.3535   54.617   1.4062   50.286   2.8293   58.896   2.7955   70.751   1.9995   76.599   1.8248 -5.847473 2.706986 
1 1 1   12   19   26 o   94.327   1.4906   89.644   1.9749   87.045   4.1902   91.960   3.7355   92.993   2.2530   95.660   1.9525 -2.667191 2.981298 
1 1 1   12   19   27 o   74.820   1.3222   56.281   1.3980   55.907   2.8508   56.641   2.7433   74.567   1.9116   75.073   1.8271 -0.5057068 2.644305 
1 1 1   12   19   28 o   27.043   2.2160   7.3322   0.8312   8.5156   1.9476   6.4512   1.4500   28.880   3.3720   25.207   2.8761 3.672344 4.431993 
1 1 1   12   19   29 o   48.284   1.6094   23.463   1.0933   20.349   2.0398   27.061   2.3562   44.849   2.2741   51.719   2.2779 -6.869736 3.218730 
1 1 1   12   19   30 o   30.899   1.9823   9.7647   0.8646   9.2989   1.7541   10.217   1.7050   30.147   2.9093   31.652   2.6933 -1.505154 3.964557 
1 1 1   12   19   31 o   47.672   1.5499   23.006   1.0429   24.902   2.1903   21.283   1.9907   49.537   2.2108   45.807   2.1728 3.729328 3.099837 
1 1 1   12   19   32 o   22.883   2.7263   5.7496   0.7843   6.3437   1.3117   4.8660   1.9507   24.888   2.6353   20.879   4.7734 4.008509 5.452532 
1 1 1   12   19   33 o   40.783   1.6452   17.091   0.9408   14.466   1.8708   19.747   1.8924   37.551   2.4910   44.015   2.1497 -6.463821 3.290334 
1 1 1   12   19   34 o   23.780   2.9547   6.3811   0.9380   9.3082   1.9476   3.6618   1.8094   29.751   3.2733   17.808   4.9201 11.94246 5.909472 
1 1 1   12   19   35 o   26.052   2.3958   7.3264   0.8519   8.3374   1.5729   6.1317   1.8586   28.294   2.7795   23.809   3.9031 4.485590 4.791612 
1 1 1   12   19   36 o   16.715   3.2556   3.2928   0.8264   2.2794   1.7725   4.1779   1.5483   14.293   5.0075   19.136   4.1616 -4.842762 6.511112 
1 1 1   12   19   37 o   11.499   3.5261   0.5155   0.9799   0.5222   1.5452   0.5038   2.6788   10.403   4.3736   12.595   5.5322 -2.191802 7.052227 
1 1 1   12   19   38 o   21.805   3.3497   5.7002   0.9954   5.5173   2.3286   5.8368   1.7388   20.721   5.5187   22.888   3.7983 -2.167370 6.699482 
1 1 1   12   19   39 o   16.204   3.5573   3.3521   0.9070   3.0013   1.8678   3.6833   1.7633   15.356   5.1523   17.051   4.9061 -1.695196 7.114515 
1 1 1   12   20    0 o  227.448   2.1063  517.627   6.7713  527.173   13.879  508.532   13.222  229.492   3.0239  225.405   2.9329 4.087509 4.212608 
1 1 1   12   20    1 o  123.021   1.4283  151.719   2.4717  145.772   5.1794  157.148   4.7278  120.706   2.1454  125.335   1.8861 -4.628319 2.856606 
1 1 1   12   20    2 o  102.628   1.3847  104.437   1.9681  113.252   4.5711   97.772   3.4560  106.393   2.1482   98.863   1.7479 7.529747 2.769459 
1 1 1   12   20    3 o  165.350   1.7811  271.294   4.1249  303.894   9.2191  244.897   7.4650  174.257   2.6452  156.442   2.3859 17.81552 3.562251 
1 1 1   12   20    4 o  296.415   2.9078  880.901   12.171  860.282   24.911  900.599   23.799  293.001   4.2510  299.828   3.9687 -6.827057 5.815638 
1 1 1   12   20    5 o  122.212   1.6525  149.417   2.8250  149.910   6.1839  149.001   5.2009  122.391   2.5263  122.033   2.1309 0.3583603 3.305006 
1 1 1   12   20    6 o   17.915   1.8769   4.0120   0.4210   0.4700   0.8755   7.2929   0.8110   8.8285   3.4404   27.002   1.5018 -18.17313 3.753860 
1 1 1   12   20    7 o  254.091   2.4828  645.256   8.8899  675.794   18.927  618.209   16.764  259.732   3.6435  248.451   3.3737 11.28114 4.965553 
1 1 1   12   20    8 o   97.024   1.2970   94.310   1.7756   86.477   3.5359  102.212   3.5666   92.969   1.9016  101.078   1.7643 -8.108345 2.594011 
1 1 1   12   20    9 o  109.185   1.3733  119.356   2.1116  120.766   4.0274  117.802   4.4390  109.867   1.8329  108.503   2.0456 1.363457 2.746592 
1 1 1   12   20   10 o  143.811   1.5975  205.153   3.2098  227.740   7.2499  187.208   5.7600  150.845   2.4031  136.778   2.1056 14.06667 3.195067 
1 1 1   12   20   11 o   34.487   2.0889   0.0000   0.0000  ?   ?    11.901   1.4408  ?   ?    34.487   2.0889      ?      ? 
1 1 1   12   20   12 o  141.753   3.0730   0.0000   0.0000  ?   ?   201.222   8.7122  ?   ?   141.753   3.0730      ?      ? 
1 1 1   12   20   13 o   80.120   1.5951   64.220   2.5559   64.220   2.5559  ?   ?    80.120   1.5951  ?   ?       ?      ? 
1 1 1   12   20   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   20   15 o  226.123   3.5920  512.655   16.245  512.655   16.245  ?   ?   226.123   3.5920  ?   ?       ?      ? 
1 1 1   12   20   16 o  316.030   4.1891   0.0000   0.0000  ?   ?   1002.92   26.478  ?   ?   316.030   4.1891      ?      ? 
1 1 1   12   20   17 o   19.093   2.6658   3.9585   0.6656   2.6327   1.5821   4.9213   1.1489   16.024   4.6591   22.163   2.5920 -6.139410 5.331538 
1 1 1   12   20   18 o  112.107   1.8672  125.507   2.8960  122.115   5.1241  129.915   6.6601  110.402   2.3206  113.811   2.9259 -3.408699 3.734499 
1 1 1   12   20   19 o   76.772   1.2521   59.084   1.3528   57.962   2.8508   60.097   2.5743   76.071   1.8738   77.473   1.6614 -1.401825 2.504282 
1 1 1   12   20   20 o   50.132   1.3492   25.410   0.9444   21.289   1.9200   29.399   1.8586   46.086   2.0831   54.178   1.7152 -8.091850 2.698366 
1 1 1   12   20   21 o  119.853   1.5617  143.905   2.6378  148.697   5.5972  139.635   4.9889  121.720   2.2992  117.986   2.1142 3.734383 3.123493 
1 1 1   12   20   22 o  107.729   1.4933  115.731   2.2489  124.757   5.0350  108.445   4.0643  111.475   2.2584  103.983   1.9543 7.491646 2.986540 
1 1 1   12   20   23 o   49.638   1.2691   24.710   0.8908   24.450   1.7633   24.975   1.8002   49.375   1.7856   49.901   1.8037 -0.5261269 2.538108 
1 1 1   12   20   24 f   18.608   2.5475   3.7323   0.6421   5.0166   1.2257   2.3194   1.3486   22.307   2.7474   14.908   4.2909 7.399335 5.095079 
1 1 1   12   20   25 o   57.818   1.3679   33.463   1.1109   35.211   2.4177   31.976   2.0552   59.197   2.0421   56.440   1.8207 2.756931 2.735843 
1 1 1   12   20   26 o   78.543   1.3846   62.101   1.5346   64.705   3.0075   59.388   3.1334   80.244   1.8740   76.842   2.0389 3.402283 2.769258 
1 1 1   12   20   27 o   44.126   1.6675   19.603   1.0275   19.188   1.8708   20.109   2.2794   43.642   2.1434   44.609   2.5549 -0.9667587 3.334903 
1 1 1   12   20   28 o   58.807   1.5796   34.941   1.3119   34.158   2.6819   35.690   2.5682   58.143   2.3063   59.471   2.1592 -1.328167 3.159270 
1 1 1   12   20   29 o   54.783   1.5924   29.708   1.2059   24.868   2.0736   36.434   2.8815   49.613   2.0898   59.953   2.4032 -10.34064 3.184709 
1 1 1   12   20   30 o   58.230   1.5955   34.202   1.3003   42.409   2.8262   27.209   2.4084   64.690   2.1845   51.770   2.3261 12.91998 3.191038 
1 1 1   12   20   31 o   56.782   1.4892   32.776   1.1915   34.938   2.3378   30.530   2.4299   58.738   1.9900   54.825   2.2161 3.912701 2.978454 
1 1 1   12   20   32 o   13.972   3.7604   1.7249   1.0297   1.8739   1.9999   1.5667   2.1228   14.163   5.2760   13.781   5.3598 0.3819017 7.520828 
1 1 1   12   20   33 o   60.911   1.5815   37.869   1.3603   36.723   2.6173   39.110   2.8324   59.984   2.1817   61.839   2.2901 -1.855133 3.162999 
1 1 1   12   20   34 o   49.158   1.8115   24.798   1.2520   26.963   2.7249   22.957   2.3163   51.071   2.6677   47.245   2.4514 3.826046 3.622978 
1 1 1   12   20   35 f   41.423   2.2754   18.618   1.2775   23.439   2.4791   13.492   2.6358   47.496   2.6098   35.351   3.7280 12.14524 4.550741 
1 1 1   12   20   36 o   32.791   2.5627   11.693   1.1857   12.346   2.3470   11.025   2.3962   33.827   3.4691   31.755   3.7729 2.072529 5.125401 
1 1 1   12   20   37 o   28.831   3.0216   9.4733   1.1703   12.297   2.4515   6.8936   2.2395   33.546   3.6539   24.117   4.8134 9.429390 6.043150 
1 1 1   12   20   38 f   14.957   3.8007   2.6966   1.0298   2.3347   2.0736   3.0536   2.0459   14.254   5.3599   15.660   5.3900 -1.405801 7.601335 
1 1 1   12   21    0 o  131.392   1.3642  172.066   2.5247  185.896   5.4221  160.014   4.7247  136.313   1.9888  126.471   1.8679 9.841286 2.728467 
1 1 1   12   21    1 o  170.910   1.7567  291.562   4.2248  305.111   9.0839  279.782   7.8981  174.606   2.6013  167.213   2.3617 7.392960 3.513416 
1 1 1   12   21    2 o  234.606   2.2669  545.889   7.4041  602.176   16.948  502.223   13.148  245.221   3.4557  223.990   2.9350 21.23103 4.533872 
1 1 1   12   21    3 o  272.013   2.5846  740.339   9.9214  760.940   20.782  721.520   18.985  275.616   3.7701  268.409   3.5366 7.206451 5.169240 
1 1 1   12   21    4 f   70.429   1.0239   49.141   1.0053   54.559   2.2917   44.906   1.7910   73.853   1.5515   67.005   1.3365 6.847946 2.047774 
1 1 1   12   21    5 o  299.108   2.8184  892.846   11.836  949.327   25.869  845.205   21.820  307.759   4.2029  290.458   3.7562 17.30063 5.636759 
1 1 1   12   21    6 o  144.871   1.5436  209.719   3.1583  220.797   6.5802  199.495   6.0733  148.543   2.2149  141.199   2.1506 7.344299 3.087252 
1 1 1   12   21    7 o   93.628   1.2670   87.586   1.6752   91.490   3.4959   83.995   3.2164   95.628   1.8279   91.628   1.7551 3.999336 2.534091 
1 1 1   12   21    8 o  112.361   1.3936  126.330   2.2141  123.215   4.4114  129.469   4.4452  110.969   1.9877  113.752   1.9539 -2.782768 2.787196 
1 1 1   12   21    9 o   46.918   1.2145   21.523   0.7866   29.537   1.8524   15.609   1.3670   54.336   1.7046   39.499   1.7305 14.83722 2.429016 
1 1 1   12   21   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   21   11 o  286.238   5.7364   0.0000   0.0000  ?   ?   823.280   32.840  ?   ?   286.238   5.7364      ?      ? 
1 1 1   12   21   12 o  161.924   2.8951   0.0000   0.0000  ?   ?   262.570   9.3757  ?   ?   161.924   2.8951      ?      ? 
1 1 1   12   21   13 o  144.465   2.7134   0.0000   0.0000  ?   ?   208.988   7.8397  ?   ?   144.465   2.7134      ?      ? 
1 1 1   12   21   14 o  242.010   3.6196   0.0000   0.0000  ?   ?   587.206   17.520  ?   ?   242.010   3.6196      ?      ? 
1 1 1   12   21   15 o  140.312   2.4653   0.0000   0.0000  ?   ?   197.145   6.9181  ?   ?   140.312   2.4653      ?      ? 
1 1 1   12   21   16 o   83.939   1.8830   0.0000   0.0000  ?   ?    70.524   3.1611  ?   ?    83.939   1.8830      ?      ? 
1 1 1   12   21   17 o  165.056   2.8662   0.0000   0.0000  ?   ?   273.138   9.4618  ?   ?   165.056   2.8662      ?      ? 
1 1 1   12   21   18 o   48.104   1.4005   23.618   0.9089   25.961   1.6036   20.552   2.0982   50.926   1.5744   45.283   2.3167 5.642944 2.801089 
1 1 1   12   21   19 f   76.341   1.2796   58.436   1.3783   60.107   2.6819   56.669   2.8355   77.470   1.7309   75.211   1.8850 2.258499 2.559146 
1 1 1   12   21   20 o   49.362   1.3055   24.428   0.9107   25.003   1.8002   23.839   1.8432   49.953   1.8019   48.771   1.8896 1.181770 2.611030 
1 1 1   12   21   21 o   16.904   3.0964   2.9897   0.7431   2.6941   1.3824   3.3331   1.6067   16.024   4.2450   17.784   4.5089 -1.759672 6.192780 
1 1 1   12   21   22 o   97.296   1.4271   94.769   1.9588  100.866   4.1411   89.297   3.7171  100.250   2.0654   94.341   1.9700 5.908920 2.854251 
1 1 1   12   21   23 o   19.976   2.4953   4.2284   0.6666   5.1886   1.2595   3.1488   1.4162   22.693   2.7751   17.259   4.1480 5.433971 4.990671 
1 1 1   12   21   24 f   80.813   1.4070   65.703   1.6043   70.579   3.2010   60.804   3.2164   83.838   1.9091   77.788   2.0674 6.049713 2.814008 
1 1 1   12   21   25 f   92.891   1.3640   86.703   1.7899   87.288   3.4959   86.090   3.6680   93.224   1.8750   92.558   1.9814 0.6655960 2.727973 
1 1 1   12   21   26 f   45.552   1.7836   20.880   1.1455   23.338   2.4238   18.678   2.1719   48.086   2.5203   43.018   2.5244 5.068790 3.567132 
1 1 1   12   21   27 o   56.299   1.4455   32.336   1.1230   35.727   2.0767   28.342   2.4453   59.612   1.7418   52.987   2.3075 6.624680 2.891090 
1 1 1   12   21   28 o   29.743   2.4318   9.1952   1.0007   10.595   1.9108   7.6554   2.1012   32.249   2.9626   27.237   3.8573 5.011013 4.863687 
1 1 1   12   21   29 o   65.507   1.5586   43.456   1.4152   43.527   2.5405   43.367   3.1949   65.660   1.9346   65.355   2.4443 0.3058167 3.117234 
1 1 1   12   21   30 o   31.590   2.1727   10.232   0.9589   10.039   1.7510   10.466   2.1197   31.334   2.7942   31.847   3.3279 -0.5129795 4.345380 
1 1 1   12   21   31 o   32.147   2.2695   10.925   0.9905   12.617   1.8186   8.9026   2.1750   35.128   2.5885   29.167   3.7285 5.961773 4.539007 
1 1 1   12   21   32 o   28.578   2.0452   8.2799   0.8129   6.6171   1.4285   10.476   1.8862   25.333   2.8195   31.823   2.9635 -6.490913 4.090466 
1 1 1   12   21   33 o   12.343   3.3797   1.2692   0.8395   1.1244   1.7848   1.3978   1.5852   12.256   4.8736   12.430   4.6839 -0.1746197 6.759468 
1 1 1   12   21   34 o   30.991   2.2093   10.029   0.9647   8.8043   1.8278   11.397   2.0429   28.981   3.1535   33.001   3.0952 -4.020163 4.418660 
1 1 1   12   21   35 o   19.417   3.3945   4.4329   0.9376   5.5019   1.9354   3.4283   1.8186   21.821   4.5806   17.014   5.0108 4.807215 6.788948 
1 1 1   12   21   36 o   17.429   3.4137   3.6775   0.9115   4.9060   1.8002   2.4177   1.8463   20.397   4.5320   14.462   5.1062 5.934874 6.827330 
1 1 1   12   21   37 o   30.226   2.5184   10.041   1.0712   9.1638   2.1688   10.896   2.1166   28.758   3.7708   31.695   3.3391 -2.936369 5.036703 
1 1 1   12   21   38 o   12.608   3.0485   1.2147   0.7588  -0.6697   1.3302   3.7171   1.7664   7.9229   3.6421   17.293   4.8896 -9.369870 6.096951 
1 1 1   12   22    0 o  182.333   1.7325  332.668   4.4670  327.079   8.8443  338.371   9.0255  180.786   2.4461  183.880   2.4542 -3.093979 3.465003 
1 1 1   12   22    1 o   83.473   1.0393   69.266   1.2174   75.820   2.6849   63.830   2.2272   87.062   1.5420   79.884   1.3940 7.177773 2.078692 
1 1 1   12   22    2 o   58.829   0.8831   34.169   0.7213   38.772   1.6773   30.695   1.2657   62.260   1.3470   55.399   1.1423 6.860878 1.766176 
1 1 1   12   22    3 o   78.806   1.0669   60.937   1.1559   71.055   2.7924   53.791   1.9722   84.279   1.6567   73.333   1.3447 10.94569 2.133717 
1 1 1   12   22    4 o  170.732   1.7320  291.167   4.1645  302.288   8.8873  281.361   7.8367  173.787   2.5569  167.676   2.3368 6.111023 3.463930 
1 1 1   12   22    5 o  129.707   1.4423  167.236   2.6267  185.226   5.7815  152.257   4.8138  136.055   2.1247  123.360   1.9511 12.69503 2.884658 
1 1 1   12   22    6 o   50.326   1.0232   23.705   0.6839   38.818   1.8340   14.718   1.0906   62.294   1.4720   38.358   1.4215 23.93574 2.046381 
1 1 1   12   22    7 o   16.906   2.1852   2.9186   0.4976   3.3853   1.1274   2.5498   0.8909   18.109   3.2288   15.702   2.9455 2.407233 4.370496 
1 1 1   12   22    8 o   42.514   1.9329   0.0000   0.0000  ?   ?    18.085   1.6435  ?   ?    42.514   1.9329      ?      ? 
1 1 1   12   22    9 f  215.671   2.9998  466.492   9.1347  460.895   18.810  471.776   17.759  214.394   4.3868  216.948   4.0930 -2.554047 5.999671 
1 1 1   12   22   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   22   11 o   32.185   1.7303   11.137   0.6791   4.4421   1.2749   18.767   1.4531   21.060   3.0268   43.310   1.6775 -22.25041 3.460546 
1 1 1   12   22   12 o  128.678   1.5303  165.719   2.7844  165.191   5.5081  166.260   5.6310  128.472   2.1437  128.885   2.1845 -0.4129486 3.060632 
1 1 1   12   22   13 o   81.708   1.6618   66.798   2.7156   66.798   2.7156  ?   ?    81.708   1.6618  ?   ?       ?      ? 
1 1 1   12   22   14 o   38.294   1.4326   14.667   0.7730   16.653   1.6067   12.826   1.4899   40.791   1.9694   35.796   2.0811 4.995274 2.865217 
1 1 1   12   22   15 o  181.621   2.8289   0.0000   0.0000  ?   ?   330.535   10.276  ?   ?   181.621   2.8289      ?      ? 
1 1 1   12   22   16 o   62.502   1.2831   39.239   1.1284   42.311   2.2057   36.022   2.3101   65.019   1.6962   59.986   1.9256 5.033325 2.566114 
1 1 1   12   22   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   22   18 o   57.219   1.3334   32.800   1.0770   32.886   2.0828   32.708   2.2303   57.301   1.8174   57.138   1.9516 0.1623726 2.666836 
1 1 1   12   22   19 o   41.473   1.4622   17.259   0.8560   16.620   1.7480   17.873   1.6773   40.715   2.1466   42.230   1.9859 -1.515133 2.924327 
1 1 1   12   22   20 o  142.259   1.7068  203.371   3.4296  212.088   6.7983  194.497   6.9212  145.355   2.3385  139.163   2.4867 6.192810 3.413582 
1 1 1   12   22   21 o   45.072   1.2770   20.153   0.8052   17.784   1.4469   23.126   1.8155   42.122   1.7175   48.023   1.8903 -5.900196 2.554039 
1 1 1   12   22   22 o   57.844   1.4131   33.789   1.1451   39.057   2.2886   28.514   2.2917   62.400   1.8338   53.287   2.1504 9.113735 2.826125 
1 1 1   12   22   23 o   72.821   1.2628   53.241   1.2992   54.786   2.5651   51.656   2.6327   73.899   1.7356   71.743   1.8348 2.155785 2.525610 
1 1 1   12   22   24 o   87.704   1.2655   77.123   1.5682   72.631   3.0382   81.915   3.2410   85.068   1.7857   90.340   1.7938 -5.271721 2.531094 
1 1 1   12   22   25 o   33.329   1.7007   11.156   0.7981   12.826   1.6988   9.6768   1.5053   35.675   2.3810   30.983   2.4292 4.692034 3.401495 
1 1 1   12   22   26 o   54.903   1.4539   30.732   1.1026   34.133   2.0490   26.769   2.3869   58.283   1.7578   51.523   2.3164 6.759365 2.907839 
1 1 1   12   22   27 o   21.942   3.0417   5.1315   0.9072   4.9736   1.7172   5.3084   1.9231   21.627   4.1183   22.258   4.4774 -0.6309605 6.083382 
1 1 1   12   22   28 f   19.167   3.0221   3.9503   0.7942   3.6434   1.4776   4.3069   1.7172   18.389   4.1205   19.944   4.4221 -1.554749 6.044261 
1 1 1   12   22   29 o   11.436   2.9120   0.8188   0.6760  -0.4731   1.2933   2.2333   1.4162   8.3872   3.7502   14.484   4.4559 -6.096630 5.824003 
1 1 1   12   22   30 o   35.635   2.0002   13.013   1.0056   14.374   2.0582   11.714   1.9661   37.481   2.7457   33.788   2.9094 3.692818 4.000440 
1 1 1   12   22   31 o   27.090   2.5872   7.7860   0.9638   6.7277   2.0951   8.6876   1.7848   25.184   4.1596   28.996   3.0777 -3.812483 5.174387 
1 1 1   12   22   32 o   33.662   2.0301   11.558   0.9542   14.143   2.1719   9.5324   1.7019   36.945   2.9394   30.379   2.8011 6.565744 4.060280 
1 1 1   12   22   33 o   43.741   1.7974   19.352   1.0901   16.306   1.8924   23.492   2.5713   39.843   2.3748   47.639   2.6987 -7.796169 3.594767 
1 1 1   12   22   34 o   32.433   2.5358   11.249   1.1564   11.428   2.1965   11.050   2.4422   32.841   3.3441   32.025   3.8130 0.8164749 5.071681 
1 1 1   12   22   35 o   25.769   2.8285   7.3654   0.9244   7.4004   1.5237   7.3114   2.3501   26.541   2.8705   24.997   4.8746 1.543449 5.657001 
1 1 1   12   22   36 o   16.258   3.5944   3.1889   0.9564   3.9905   1.7510   2.2241   2.1074   18.244   4.7522   14.272   5.3941 3.971590 7.188854 
1 1 1   12   22   37 o   27.114   3.1918   8.6297   1.1759   9.1730   2.2149   8.0148   2.5068   28.645   3.8662   25.584   5.0796 3.061106 6.383536 
1 1 1   12   22   38 o   13.340   3.6982   1.7359   1.0847   0.4116   2.4484   2.7894   1.9476   11.754   5.2130   14.927   5.2472 -3.173710 7.396494 
1 1 1   12   23    0 o  163.516   2.1973  266.392   4.5003  272.468   12.629  263.027   6.9919  164.903   3.8292  162.130   2.1562 2.772324 4.394586 
1 1 1   12   23    1 o  156.762   1.5828  243.841   3.4695  270.336   7.8059  222.643   6.2454  164.356   2.3747  149.168   2.0934 15.18796 3.165694 
1 1 1   12   23    2 o   17.574   1.3579   2.8925   0.3107   5.2101   0.8356   1.5206   0.4946   22.820   1.8308   12.328   2.0060 10.49237 2.715825 
1 1 1   12   23    3 o  120.244   1.3473  144.184   2.2827  154.703   4.8845  134.956   4.2854  124.345   1.9641  116.142   1.8449 8.203026 2.694674 
1 1 1   12   23    4 o  118.817   1.3371  139.799   2.2220  159.354   5.0135  124.235   3.9905  126.199   1.9863  111.435   1.7905 14.76450 2.674239 
1 1 1   12   23    5 o  222.666   2.1604  494.162   6.7723  544.290   14.620  450.902   12.617  233.128   3.1355  212.204   2.9728 20.92464 4.320760 
1 1 1   12   23    6 o  141.087   2.1589  199.195   6.0918  199.195   6.0918  ?   ?   141.087   2.1589  ?   ?       ?      ? 
1 1 1   12   23    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   23    8 o  299.286   2.8520  897.543   12.067  912.196   24.622  883.460   23.664  301.672   4.0809  296.899   3.9851 4.773468 5.703961 
1 1 1   12   23    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   23   10 o  218.557   2.1823  478.479   6.7444  482.325   13.418  474.593   13.560  219.444   3.0574  217.671   3.1147 1.772644 4.364545 
1 1 1   12   23   11 o  354.508   3.2193  1261.76   16.136  1300.88   32.370  1222.88   32.173  360.004   4.4957  349.011   4.6092 10.99344 6.438633 
1 1 1   12   23   12 o  169.353   2.5395   0.0000   0.0000  ?   ?   287.164   8.6016  ?   ?   169.353   2.5395      ?      ? 
1 1 1   12   23   13 o  128.243   1.5374  163.476   2.7629  179.810   6.1409  150.116   5.0227  134.018   2.2911  122.467   2.0506 11.55128 3.074761 
1 1 1   12   23   14 o  242.860   3.4387   0.0000   0.0000  ?   ?   591.538   16.702  ?   ?   242.860   3.4387      ?      ? 
1 1 1   12   23   15 o   52.650   1.9167   0.0000   0.0000  ?   ?    27.749   2.0183  ?   ?    52.650   1.9167      ?      ? 
1 1 1   12   23   16 o  114.195   2.9161   0.0000   0.0000  ?   ?   130.790   6.6601  ?   ?   114.195   2.9161      ?      ? 
1 1 1   12   23   17 o   29.706   1.7701   8.7723   0.7261   6.1317   1.3087   12.064   1.6312   24.723   2.6467   34.689   2.3512 -9.966383 3.540192 
1 1 1   12   23   18 o   94.557   1.3567   89.425   1.8105   93.979   3.8062   85.294   3.4529   96.845   1.9651   92.270   1.8711 4.574448 2.713420 
1 1 1   12   23   19 o   55.382   1.3230   30.547   1.0302   26.530   1.9077   35.263   2.2395   51.450   1.8540   59.315   1.8878 -7.864796 2.645932 
1 1 1   12   23   20 o   51.849   1.4043   27.032   1.0250   28.542   1.9876   25.424   2.1166   53.357   1.8625   50.341   2.1023 3.016239 2.808670 
1 1 1   12   23   21 o   14.891   3.1347   2.2622   0.7013   2.6112   1.5729   1.9814   1.2657   15.870   4.6555   13.912   4.1990 1.957634 6.269396 
1 1 1   12   23   22 o   54.202   1.3350   29.270   1.0168   25.630   1.8708   33.605   2.2272   50.541   1.8508   57.864   1.9245 -7.323452 2.670080 
1 1 1   12   23   23 o   59.877   1.3447   35.983   1.1338   35.684   2.1473   36.317   2.4023   59.626   1.8006   60.127   1.9977 -0.5008926 2.689433 
1 1 1   12   23   24 o   43.620   1.5466   19.151   0.9455   18.988   2.0429   19.292   1.7603   43.427   2.3521   43.813   2.0088 -0.3867722 3.093168 
1 1 1   12   23   25 o   9.2552   3.1024  -1.7412   0.8697  -2.1719   1.3087  -0.8878   2.5928   6.5820   3.1892   11.928   5.3224 -5.346410 6.204749 
1 1 1   12   23   26 o   16.683   3.4641   2.9058   0.8931   1.9538   1.7142   3.9414   1.8647   14.265   4.9314   19.100   4.8665 -4.835106 6.928266 
1 1 1   12   23   27 o   91.344   1.4930   84.518   1.9184   93.585   3.8093   75.319   3.8646   96.350   1.9768   86.339   2.2380 10.01053 2.986045 
1 1 1   12   23   28 o   34.432   1.8684   12.040   0.9081   12.641   1.9046   11.492   1.7357   35.239   2.7024   33.626   2.5809 1.613403 3.736866 
1 1 1   12   23   29 o   13.700   3.3552   1.7875   0.8079   2.5743   1.7080   1.0813   1.5329   15.523   4.9158   11.876   4.5679 3.646664 6.710490 
1 1 1   12   23   30 f   25.507   2.2803   6.7209   0.8213   6.9059   1.7080   6.5495   1.5821   25.823   3.3072   25.191   3.1402 0.6323853 4.560541 
1 1 1   12   23   31 o   52.319   1.6016   28.144   1.1592   30.271   2.1320   25.608   2.5405   54.632   1.9512   50.005   2.5403 4.627117 3.203160 
1 1 1   12   23   32 o   13.067   3.8214   0.9571   1.1568   0.4147   2.2641   1.5237   2.3654   12.175   5.2126   13.958   5.5895 -1.783069 7.642897 
1 1 1   12   23   33 o   38.199   2.3423   15.300   1.2609   13.511   2.3869   17.305   2.6726   35.828   3.3311   40.570   3.2938 -4.742115 4.684603 
1 1 1   12   23   34 f   13.575   3.6808   1.7779   0.9806   1.9323   2.1903   1.6527   1.7756   14.087   5.4514   13.064   4.9472 1.022815 7.361578 
1 1 1   12   23   35 o   19.191   3.6070   4.3758   1.0194   6.3959   2.2856   2.7494   1.8401   23.081   5.0880   15.300   5.1141 7.781751 7.213948 
1 1 1   12   23   36 o   46.116   2.0443   22.419   1.3258   23.771   2.8662   21.255   2.4668   47.280   3.0310   44.951   2.7439 2.329655 4.088547 
1 1 1   12   23   37 o   10.555   3.3943  -0.4862   1.1073  -1.0998   2.0890   0.2058   2.3562   9.5960   4.4699   11.514   5.1094 -1.917889 6.788668 
1 1 1   12   24    0 o  121.012   2.1307  145.528   3.6165  175.340   7.9227  120.490   6.6539  132.329   2.9935  109.694   3.0330 22.63535 4.261470 
1 1 1   12   24    1 f  231.960   2.0832  538.750   6.8337  543.851   13.680  533.658   13.655  233.058   2.9348  230.861   2.9574 2.196579 4.166456 
1 1 1   12   24    2 o   84.112   1.0454   69.731   1.2184   79.992   2.8600   62.116   2.1228   89.421   1.5992   78.803   1.3469 10.61812 2.090810 
1 1 1   12   24    3 o   85.274   1.1176   71.836   1.3300   83.205   3.0382   62.985   2.3654   91.198   1.6657   79.350   1.4905 11.84781 2.235232 
1 1 1   12   24    4 o   22.764   1.4640   5.4128   0.4407   3.9229   0.9830   6.6232   0.7987   19.797   2.4828   25.731   1.5521 -5.933735 2.927974 
1 1 1   12   24    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   24    6 o  250.888   4.2758   0.0000   0.0000  ?   ?   631.074   21.455  ?   ?   250.888   4.2758      ?      ? 
1 1 1   12   24    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   24    8 o  242.673   3.1114  591.093   10.653  580.193   22.035  601.294   20.622  240.475   4.5816  244.872   4.2108 -4.396576 6.222752 
1 1 1   12   24    9 o   78.752   1.2088   61.988   1.3415   60.789   2.5436   63.326   2.8385   77.949   1.6316   79.556   1.7840 -1.606644 2.417582 
1 1 1   12   24   10 o  168.169   1.7605  283.027   4.1856  293.038   8.5371  273.399   8.2114  171.084   2.4950  165.253   2.4845 5.831604 3.521051 
1 1 1   12   24   11 o   81.484   1.2483   65.861   1.4269   57.818   2.5989   75.654   3.1642   76.017   1.7094   86.951   1.8195 -10.93476 2.496548 
1 1 1   12   24   12 o  142.567   1.6821  203.276   3.3779  207.707   7.1700  199.330   6.3867  144.026   2.4892  141.107   2.2631 2.918274 3.364121 
1 1 1   12   24   13 o   35.362   1.3372   12.498   0.6678   11.870   1.2841   13.179   1.3916   34.439   1.8643   36.286   1.9175 -1.847885 2.674450 
1 1 1   12   24   14 o   40.130   1.3090   16.196   0.7313   12.313   1.4008   20.438   1.5299   35.070   1.9972   45.190   1.6927 -10.12060 2.618020 
1 1 1   12   24   15 o   80.049   1.5610   64.177   1.7670   64.730   3.5635   63.633   3.5051   80.390   2.2164   79.707   2.1988 0.6829071 3.122015 
1 1 1   12   24   16 o   75.964   1.9431   0.0000   0.0000  ?   ?    57.800   2.9522  ?   ?    75.964   1.9431      ?      ? 
1 1 1   12   24   17 o   51.211   1.2199   26.110   0.8787   30.010   1.9046   22.770   1.6312   54.740   1.7397   47.682   1.7105 7.057537 2.439775 
1 1 1   12   24   18 o   71.486   1.2913   51.127   1.2998   49.812   2.4484   52.614   2.7709   70.515   1.7361   72.457   1.9121 -1.942039 2.582684 
1 1 1   12   24   19 o   56.381   1.1939   31.859   0.9512   32.105   1.8647   31.602   1.9415   56.607   1.6471   56.156   1.7287 0.4514084 2.387710 
1 1 1   12   24   20 o   72.837   1.2453   53.214   1.2816   54.734   2.5344   51.659   2.5928   73.894   1.7149   71.779   1.8061 2.115097 2.490524 
1 1 1   12   24   21 o   56.888   1.2916   32.637   1.0289   35.045   1.9599   29.977   2.1658   59.124   1.6575   54.651   1.9814 4.472389 2.583273 
1 1 1   12   24   22 f   52.286   1.1874   27.390   0.8768   29.617   1.8155   25.310   1.6957   54.339   1.6706   50.232   1.6879 4.107761 2.374840 
1 1 1   12   24   23 f   80.900   1.4339   66.121   1.6245   71.252   3.1027   60.481   3.4099   84.246   1.8415   77.554   2.1984 6.692192 2.867741 
1 1 1   12   24   24 o   17.544   3.0271   3.2699   0.7385   3.2225   1.3517   3.3270   1.6282   17.429   3.9658   17.659   4.5744 -0.2299538 6.054144 
1 1 1   12   24   25 o   18.138   2.5866   3.4380   0.6516   2.4760   1.2503   4.4851   1.3609   15.268   4.0336   21.007   3.2391 -5.739121 5.173172 
1 1 1   12   24   26 o   46.306   1.7197   21.608   1.1227   23.863   2.3869   19.605   2.1197   48.574   2.4570   44.038   2.4066 4.536072 3.439308 
1 1 1   12   24   27 o   28.071   2.5818   8.1423   1.0199   7.2407   2.0398   9.0440   2.0398   26.465   3.8538   29.677   3.4367 -3.212009 5.163633 
1 1 1   12   24   28 o   10.371   2.9998   0.4034   0.7096  -0.1321   1.3548   0.9923   1.4899   9.1348   3.9735   11.608   4.4953 -2.472665 5.999662 
1 1 1   12   24   29 o   39.247   1.7517   15.700   0.9698   15.317   2.0029   16.060   1.8801   38.751   2.5844   39.744   2.3652 -0.9926262 3.503321 
1 1 1   12   24   30 o   46.193   1.9789   22.251   1.2613   25.940   2.4084   18.195   2.6481   50.441   2.3874   41.945   3.1566 8.495255 3.957731 
1 1 1   12   24   31 f   51.366   1.6981   26.919   1.2219   25.977   2.2426   28.047   2.6849   50.466   2.2218   52.267   2.5685 -1.800865 3.396128 
1 1 1   12   24   32 o   44.548   1.6818   20.404   1.0533   20.976   2.0060   19.771   2.2180   45.282   2.2150   43.813   2.5312 1.469196 3.363515 
1 1 1   12   24   33 o   12.636   3.4618   1.3695   0.8839   1.1028   1.7541   1.6404   1.7818   12.100   4.8253   13.173   4.9653 -1.072483 6.923681 
1 1 1   12   24   34 o   17.980   3.7293   3.9021   1.0194   4.3315   1.7418   3.2963   2.4576   19.303   4.5756   16.657   5.8903 2.645773 7.458671 
1 1 1   12   24   35 f   9.7810   3.2020  -0.8073   0.9591  -1.1981   1.5667  -0.1905   2.4730   8.1359   3.8138   11.426   5.1446 -3.290215 6.404073 
1 1 1   12   24   36 o   24.606   3.2907   6.8789   1.0931   5.0319   1.8309   9.6154   2.7126   20.552   4.5738   28.660   4.7323 -8.107918 6.581373 
1 1 1   12   24   37 o   11.394   3.6624  -0.8598   1.2966   0.9554   1.8708  -4.9582   4.2240   11.598   4.8405   11.190   5.4974 0.4079876 7.324799 
1 1 1   12   25    0 o   53.727   2.2544   29.023   1.6941   27.516   3.6342   30.339   3.1734   52.408   3.4672   55.047   2.8824 -2.638264 4.508856 
1 1 1   12   25    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   25    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   25    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   25    4 o   85.490   1.4371   72.422   1.6943   78.576   3.9875   67.876   2.9460   88.611   2.2500   82.368   1.7883 6.243057 2.874112 
1 1 1   12   25    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   25    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   25    7 o  242.954   2.3056  590.860   7.9161  616.418   16.303  566.737   15.388  248.054   3.2862  237.854   3.2347 10.19923 4.611102 
1 1 1   12   25    8 f   82.043   1.1623   67.425   1.3457   64.702   2.7494   70.035   2.6358   80.417   1.7095   83.668   1.5751 -3.251823 2.324524 
1 1 1   12   25    9 o   65.923   1.0633   43.224   0.9861   38.523   1.8278   48.731   2.1412   62.054   1.4728   69.792   1.5340 -7.738087 2.126533 
1 1 1   12   25   10 o  105.760   1.3575  111.948   2.0298  108.079   4.0397  115.854   4.0796  103.923   1.9436  107.598   1.8958 -3.675125 2.715059 
1 1 1   12   25   11 o   77.342   1.2036   59.864   1.3143   60.156   2.5498   59.554   2.7126   77.538   1.6442   77.146   1.7581 0.3922195 2.407133 
1 1 1   12   25   12 o  231.817   2.3028  538.325   7.5412  577.397   15.544  501.507   14.647  239.984   3.2386  223.651   3.2746 16.33295 4.605603 
1 1 1   12   25   13 o   16.657   2.6754   2.9190   0.6120   3.2195   1.1182   2.5559   1.3517   17.632   3.2933   15.683   4.2173 1.949491 5.350792 
1 1 1   12   25   14 o   35.188   1.9881   12.600   0.9677   10.420   2.0337   14.580   1.8463   32.229   3.1550   38.148   2.4199 -5.918621 3.976196 
1 1 1   12   25   15 o   28.708   3.4510   0.0000   0.0000  ?   ?    8.2821   1.9814  ?   ?    28.708   3.4510      ?      ? 
1 1 1   12   25   16 o  164.538   2.6736   0.0000   0.0000  ?   ?   271.681   8.7982  ?   ?   164.538   2.6736      ?      ? 
1 1 1   12   25   17 o   60.692   1.2370   36.282   1.0341   32.413   1.7756   41.678   2.4760   56.893   1.5605   64.492   1.9197 -7.598385 2.473900 
1 1 1   12   25   18 o   16.514   2.9826   2.8559   0.7155   3.8031   1.4592   1.9446   1.4039   19.049   3.9616   13.979   4.4598 5.069296 5.965193 
1 1 1   12   25   19 o   17.571   2.7812   3.2426   0.6703   3.2625   1.4531   3.2256   1.2442   17.596   4.1843   17.546   3.6648 0.5066872E-01 5.562331 
1 1 1   12   25   20 o   35.225   1.5738   12.127   0.7621   9.9932   1.2902   15.206   1.8616   31.553   2.0445   38.896   2.3931 -7.343018 3.147511 
1 1 1   12   25   21 o   26.183   1.8658   6.7995   0.6760   7.8029   1.5944   6.0611   1.1735   27.818   2.8657   24.548   2.3902 3.269753 3.731694 
1 1 1   12   25   22 o   83.341   1.4206   68.817   1.6435   61.348   2.8785   78.757   3.8308   78.174   1.8411   88.509   2.1641 -10.33501 2.841254 
1 1 1   12   25   23 o   15.228   3.0028   2.3584   0.6994   3.5819   1.5145   1.3087   1.2995   18.368   4.2105   12.089   4.2823 6.278756 6.005546 
1 1 1   12   25   24 o   18.533   3.2498   3.6688   0.8602   2.6819   1.6712   4.7155   1.7725   16.010   4.8235   21.057   4.3565 -5.047012 6.499646 
1 1 1   12   25   25 o   50.815   1.4835   25.366   1.0419   33.362   2.4852   19.593   1.7940   57.526   2.1601   44.105   2.0338 13.42064 2.966910 
1 1 1   12   25   26 o   37.382   1.9428   14.105   0.9540   13.796   1.5544   14.595   2.4699   36.975   2.1020   37.789   3.2680 -0.8139610 3.885629 
1 1 1   12   25   27 o   60.899   1.6043   37.868   1.3614   41.604   2.5805   33.697   2.8815   64.187   2.0101   57.612   2.5008 6.574211 3.208527 
1 1 1   12   25   28 o   11.882   3.3389   0.8793   0.8454   0.4731   1.8278   1.2288   1.5729   11.486   4.7887   12.278   4.6543 -0.7917147 6.677856 
1 1 1   12   25   29 o   36.154   2.1462   13.484   1.0828   13.759   1.9968   13.157   2.3654   36.660   2.7234   35.649   3.3177 1.011116 4.292311 
1 1 1   12   25   30 o   56.110   1.5050   31.793   1.1778   29.851   2.1135   34.237   2.6604   54.262   1.9475   57.959   2.2950 -3.696968 3.010008 
1 1 1   12   25   31 o   10.198   3.1703  -0.2181   0.8900  -0.7127   1.8924   0.2212   1.6804   9.8662   4.4681   10.529   4.4987 -0.6626043 6.340545 
1 1 1   12   25   32 o   17.193   3.7159   3.3292   1.0183   4.8138   2.1965   2.0459   1.8985   20.220   5.3482   14.165   5.1601 6.055532 7.431716 
1 1 1   12   25   33 o   67.277   1.6139   46.201   1.5160   42.661   2.7218   50.651   3.4222   64.528   2.1090   70.025   2.4436 -5.497108 3.227819 
1 1 1   12   25   34 o   17.149   3.6975   3.4615   1.0918   5.0504   1.9569   1.4561   2.4699   20.689   4.8151   13.610   5.6127 7.079713 7.395095 
1 1 1   12   25   35 o   11.174   3.7172  -0.5752   1.0939  -0.7373   1.5114  -0.1505   3.9598   8.5036   3.8978   13.845   6.3307 -5.341463 7.434389 
1 1 1   12   25   36 o   11.286   3.3464   0.5636   0.9112   1.3732   1.3978  -0.9523   2.6173   11.689   4.3995   10.882   5.0437 0.8064823 6.692894 
1 1 1   12   25   37 o   16.232   3.7408   2.8797   1.0947   0.2857   1.8770   6.5096   2.6266   10.558   4.6343   21.905   5.8735 -11.34633 7.481630 
1 1 1   12   26    0 o  105.962   3.2436  112.235   4.8251  134.649   10.316   92.538   9.0655  115.877   4.4512   96.046   4.7193 19.83064 6.487295 
1 1 1   12   26    1 o  220.997   3.5951  487.240   11.175  555.958   24.260  428.547   20.721  235.347   5.1540  206.648   5.0135 28.69940 7.190199 
1 1 1   12   26    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   26    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   26    4 o  125.914   2.3385   0.0000   0.0000  ?   ?   158.678   5.8890  ?   ?   125.914   2.3385      ?      ? 
1 1 1   12   26    5 o   37.254   1.6987   13.885   1.2657   13.885   1.2657  ?   ?    37.254   1.6987  ?   ?       ?      ? 
1 1 1   12   26    6 o  202.835   2.0559  409.801   5.8429  440.611   12.939  384.433   10.654  209.730   3.0847  195.941   2.7186 13.78905 4.111738 
1 1 1   12   26    7 o   62.603   1.0844   39.032   0.9557   34.053   1.7910   44.728   2.0490   58.342   1.5349   66.865   1.5322 -8.522373 2.168770 
1 1 1   12   26    8 o  168.598   1.7965  284.433   4.2808  293.898   8.7982  275.463   8.3374  171.326   2.5677  165.870   2.5132 5.455933 3.592948 
1 1 1   12   26    9 o  105.180   1.3355  110.702   1.9850  110.441   3.8799  110.976   4.0643  105.055   1.8466  105.306   1.9297 -0.2505951 2.670935 
1 1 1   12   26   10 o   29.823   1.5320   8.8620   0.6399   9.4126   1.4162   8.4081   1.1674   30.662   2.3094   28.984   2.0138 1.678249 3.064085 
1 1 1   12   26   11 o  186.476   1.9457  348.466   5.1285  363.712   10.316  333.392   10.199  190.539   2.7070  182.413   2.7956 8.125900 3.891418 
1 1 1   12   26   12 o   33.453   1.5426   11.350   0.7164   13.621   1.4162   9.0255   1.4500   36.888   1.9196   30.018   2.4152 6.869921 3.085115 
1 1 1   12   26   13 o  136.060   1.7630  185.294   3.3890  194.325   7.0195  176.864   6.5526  139.259   2.5203  132.861   2.4659 6.398132 3.526019 
1 1 1   12   26   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   26   15 o  133.029   1.6732  176.879   3.1278  168.981   5.7999  186.123   6.7891  129.836   2.2336  136.222   2.4919 -6.386200 3.346412 
1 1 1   12   26   16 o   41.031   1.3308   16.933   0.7662   15.855   1.6097   17.913   1.4623   39.773   2.0236   42.289   1.7289 -2.515648 2.661600 
1 1 1   12   26   17 o   63.775   1.2542   40.709   1.1242   40.004   2.1012   41.521   2.4177   63.190   1.6626   64.361   1.8782 -1.170971 2.508402 
1 1 1   12   26   18 o   58.466   1.2675   34.271   1.0448   34.428   2.0029   34.099   2.1842   58.612   1.7086   58.319   1.8726 0.2930489 2.534981 
1 1 1   12   26   19 o   37.440   1.5278   14.143   0.7890   14.641   1.4162   13.517   1.7818   38.208   1.8533   36.672   2.4293 1.535023 3.055505 
1 1 1   12   26   20 o   45.539   1.4507   20.566   0.9238   25.117   2.0797   16.930   1.6620   50.012   2.0792   41.065   2.0236 8.947536 2.901389 
1 1 1   12   26   21 o   41.851   1.5994   17.620   0.9462   18.340   1.8985   16.905   1.8862   42.707   2.2227   40.995   2.3006 1.712414 3.198895 
1 1 1   12   26   22 o   77.207   1.3428   59.750   1.4587   57.996   2.7341   61.756   3.1273   76.011   1.7985   78.402   1.9944 -2.391251 2.685539 
1 1 1   12   26   23 o   20.658   2.5547   4.4696   0.7150   6.0426   1.4991   3.0351   1.3670   24.422   3.0693   16.894   4.0849 7.527489 5.109470 
1 1 1   12   26   24 o   12.811   3.5278   1.1228   0.9158   1.0598   1.7142   1.1950   1.9661   12.406   4.8182   13.215   5.1543 -0.8086519 7.055636 
1 1 1   12   26   25 o   31.520   1.8779   10.066   0.8345   10.009   1.5944   10.128   1.7510   31.445   2.5352   31.595   2.7710 -0.1505337 3.755774 
1 1 1   12   26   26 o   53.364   1.6540   28.664   1.2402   31.559   2.7156   26.232   2.2825   55.801   2.4333   50.926   2.2410 4.875305 3.308041 
1 1 1   12   26   27 o   48.641   1.5714   23.842   1.0747   21.651   1.9845   26.428   2.3439   46.241   2.1458   51.042   2.2961 -4.801022 3.142721 
1 1 1   12   26   28 o   31.239   1.8906   9.9435   0.8334   10.614   1.7572   9.3389   1.5852   32.225   2.7264   30.253   2.6199 1.972174 3.781163 
1 1 1   12   26   29 o   22.956   3.3876   5.8071   1.0872   4.2916   2.1074   7.4219   2.2456   19.466   5.2798   26.445   4.2458 -6.978970 6.775196 
1 1 1   12   26   30 f   21.745   3.1098   5.2338   0.9227   5.8829   1.9139   4.6295   1.7818   23.121   4.2995   20.369   4.4943 2.751778 6.219649 
1 1 1   12   26   31 o   31.077   2.3314   10.166   1.0194   10.921   1.9937   9.3757   2.0859   32.354   3.0811   29.799   3.4999 2.555082 4.662895 
1 1 1   12   26   32 o   25.520   3.1023   7.1793   1.0891   8.4511   2.2979   6.0334   2.0705   27.960   4.1092   23.080   4.6488 4.879873 6.204546 
1 1 1   12   26   33 o   15.363   3.5832   2.6987   0.9169   3.3239   1.8524   2.0859   1.8155   16.756   5.0844   13.970   5.0503 2.785371 7.166403 
1 1 1   12   26   34 o   22.505   3.2451   5.8561   0.9823   6.8506   2.2579   5.0903   1.7388   24.012   4.8714   20.998   4.2886 3.014137 6.490239 
1 1 1   12   26   35 o   18.579   3.7843   4.3595   1.1095   5.4743   1.9569   2.9000   2.5620   21.467   4.6873   15.692   5.9425 5.775608 7.568636 
1 1 1   12   26   36 o   12.894   4.1498   0.1972   1.5668   0.5929   2.4791  -0.4823   4.2578   12.161   5.3319   13.626   6.3604 -1.464836 8.299685 
1 1 1   12   27    0 f   35.003   2.6595   11.378   1.2283   17.848   3.4191   7.7506   1.9169   42.192   4.0519   27.814   3.4460 14.37836 5.319094 
1 1 1   12   27    1 o  280.579   3.8789  789.803   15.363  830.072   32.219  753.100   29.365  287.374   5.6058  273.785   5.3628 13.58881 7.757885 
1 1 1   12   27    2 o  175.213   1.6781  307.380   4.1564  298.110   8.3343  316.603   8.2913  172.574   2.4147  177.852   2.3310 -5.278275 3.356221 
1 1 1   12   27    3 o   85.800   1.0715   72.671   1.2816   84.434   2.9430   63.597   2.2702   91.867   1.6018   79.733   1.4236 12.13402 2.142969 
1 1 1   12   27    4 f   48.301   1.0335   23.389   0.7035   21.016   1.4008   25.783   1.4131   45.833   1.5282   50.768   1.3917 -4.935318 2.066949 
1 1 1   12   27    5 o  147.018   1.5834  216.522   3.2876  209.289   6.6877  223.516   6.4666  144.596   2.3126  149.439   2.1636 -4.842926 3.166875 
1 1 1   12   27    6 o  194.058   1.9309  376.961   5.2970  392.841   10.816  361.722   10.380  198.061   2.7306  190.055   2.7309 8.006668 3.861837 
1 1 1   12   27    7 o  119.652   1.3879  143.347   2.3468  147.649   4.6510  138.965   4.7370  121.467   1.9145  117.837   2.0100 3.630745 2.775866 
1 1 1   12   27    8 o   91.004   1.2523   82.884   1.6113   81.039   3.2287   84.723   3.2164   89.992   1.7939   92.016   1.7477 -2.023964 2.504510 
1 1 1   12   27    9 o   47.925   1.1973   22.740   0.8038   27.212   1.7940   19.111   1.4561   52.147   1.7202   43.702   1.6660 8.445080 2.394675 
1 1 1   12   27   10 o  148.515   1.6167  220.796   3.3881  219.150   6.5096  222.582   7.0656  147.945   2.2000  149.084   2.3697 -1.138947 3.233459 
1 1 1   12   27   11 o   12.372   3.5853   0.5556   0.9236   0.8940   1.4131  -0.0829   2.6665   11.484   4.3945   13.259   5.6662 -1.774802 7.170626 
1 1 1   12   27   12 f  115.889   1.5954  134.496   2.6125  143.204   5.3268  126.115   5.1272  119.572   2.2275  112.206   2.2847 7.365944 3.190853 
1 1 1   12   27   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   27   14 o   27.046   1.7762   7.4282   0.6673   5.9197   1.3486   8.9057   1.3210   24.285   2.7766   29.807   2.2158 -5.521753 3.552359 
1 1 1   12   27   15 o   27.154   1.8741   7.3972   0.7187   7.5387   1.4899   7.2653   1.3885   27.402   2.7186   26.906   2.5803 0.4962254 3.748191 
1 1 1   12   27   16 o   97.308   1.4512   95.000   1.9939   96.642   3.8861   93.269   4.0950   98.182   1.9790   96.434   2.1232 1.747131 2.902495 
1 1 1   12   27   17 o   12.312   3.3105   0.7737   0.8490   1.8094   1.3640  -0.9339   2.2487   13.566   4.4027   11.059   4.9450 2.507059 6.620917 
1 1 1   12   27   18 o   71.854   1.2429   51.817   1.2554   52.648   2.3747   50.885   2.6634   72.478   1.6382   71.230   1.8696 1.248009 2.485759 
1 1 1   12   27   19 o   38.554   1.4261   15.031   0.7650   18.730   1.5759   11.542   1.4868   43.211   1.8235   33.897   2.1932 9.314342 2.852246 
1 1 1   12   27   20 o   70.409   1.3235   49.809   1.3091   50.504   2.4668   49.023   2.7894   70.951   1.7384   69.867   1.9962 1.083870 2.647050 
1 1 1   12   27   21 o   19.137   2.7137   3.8424   0.6862   4.0581   1.1643   3.5328   1.6712   20.048   2.9037   18.225   4.5853 1.822893 5.427351 
1 1 1   12   27   22 o   57.577   1.2557   33.353   1.0195   31.442   2.0797   35.190   1.9999   55.945   1.8587   59.209   1.6888 -3.264004 2.511374 
1 1 1   12   27   23 o   22.825   2.7261   5.4001   0.8164   5.3483   1.3855   5.4743   1.9876   22.971   3.0157   22.679   4.5423 0.2923317 5.452254 
1 1 1   12   27   24 o   16.989   3.1147   3.1000   0.7578   3.4222   1.4930   2.7679   1.5391   17.868   4.2368   16.111   4.5669 1.756355 6.229501 
1 1 1   12   27   25 o   28.632   2.0943   8.2108   0.8040   7.6247   1.3271   9.1115   2.0398   27.444   2.4178   29.819   3.4203 -2.375284 4.188591 
1 1 1   12   27   26 o   62.611   1.4748   39.544   1.3035   37.005   2.4914   42.329   2.7341   60.517   2.0584   64.706   2.1127 -4.189056 2.949675 
1 1 1   12   27   27 o   45.052   1.9383   20.733   1.2175   26.204   2.5897   15.879   2.2979   50.726   2.5526   39.379   2.9176 11.34725 3.876677 
1 1 1   12   27   28 o   20.317   3.0109   4.5239   0.8387   5.1610   1.6804   3.8891   1.6742   21.869   3.9900   18.766   4.5101 3.102688 6.021720 
1 1 1   12   27   29 o   32.416   2.7159   11.820   1.0913   15.600   2.0214   7.3851   2.3716   39.025   2.5898   25.806   4.7746 13.21858 5.431807 
1 1 1   12   27   30 o   38.540   1.8044   15.201   0.9779   17.805   2.0951   12.921   1.8340   41.638   2.5159   35.443   2.5872 6.194859 3.608777 
1 1 1   12   27   31 o   20.774   3.4028   5.1522   1.0365   7.0042   1.8125   2.6788   2.4207   25.707   3.5253   15.841   5.8213 9.865248 6.805527 
1 1 1   12   27   32 o   25.270   3.4414   7.3156   1.1833   7.5878   2.1596   6.9857   2.6173   26.388   4.0920   24.153   5.5342 2.235176 6.882716 
1 1 1   12   27   33 o   44.151   1.9580   19.930   1.1953   25.203   2.8570   16.137   2.0552   48.943   2.9186   39.359   2.6108 9.584301 3.915962 
1 1 1   12   27   34 o   13.151   3.7581   1.4645   1.1010   2.0521   1.9907   0.7373   2.4637   13.834   5.2384   12.469   5.3901 1.364909 7.516206 
1 1 1   12   27   35 o   18.193   4.1424   4.3600   1.2177   4.0366   2.5713   4.6510   2.3132   17.479   6.0400   18.908   5.6706 -1.428389 8.284737 
1 1 1   12   27   36 o   27.430   3.0004   8.5701   1.1448   9.9379   2.6450   7.5264   2.0183   29.059   4.5510   25.801   3.9113 3.258589 6.000840 
1 1 1   12   28    0 o   67.704   2.1963   45.941   2.1012   48.230   4.2148   43.665   4.1902   69.389   3.0370   66.019   3.1735 3.370567 4.392570 
1 1 1   12   28    1 o   46.290   2.1938   21.462   1.4357   21.163   2.8232   21.771   2.9215   45.963   3.0711   46.617   3.1335 -0.6541824 4.387514 
1 1 1   12   28    2 o   42.838   2.2329   22.115   0.7979   25.577   1.0813   12.368   3.0443   50.569   1.0692   35.106   4.3359 15.46243 4.465778 
1 1 1   12   28    3 o  258.679   2.3753  670.488   8.6886  658.897   17.163  682.370   17.596  256.418   3.3467  260.941   3.3717 -4.523315 4.750698 
1 1 1   12   28    4 o  171.447   1.7739  293.785   4.2925  308.908   9.0163  280.043   8.1930  175.646   2.5666  167.248   2.4494 8.397964 3.547797 
1 1 1   12   28    5 f   49.034   1.0711   24.098   0.7337   23.562   1.6005   24.551   1.3548   48.528   1.6491   49.540   1.3673 -1.012337 2.142192 
1 1 1   12   28    6 o   80.666   1.1754   65.077   1.3401   63.593   2.6143   66.638   2.7494   79.723   1.6396   81.608   1.6845 -1.884689 2.350730 
1 1 1   12   28    7 o  131.427   1.5315  172.711   2.8396  177.832   5.9658  168.060   5.4190  133.279   2.2381  129.575   2.0911 3.704453 3.062947 
1 1 1   12   28    8 o  144.249   1.6208  207.626   3.2878  220.075   7.1178  196.940   6.1102  148.245   2.4007  140.254   2.1783 7.990967 3.241631 
1 1 1   12   28    9 o   10.270   3.2230  -0.6864   0.9349  -0.9001   1.9139  -0.4823   1.8278   10.139   4.5469   10.401   4.5691 -0.2621002 6.446015 
1 1 1   12   28   10 o   64.798   1.2695   41.870   1.1536   39.988   2.1197   44.117   2.5313   63.210   1.6767   66.385   1.9065 -3.175007 2.538943 
1 1 1   12   28   11 o  112.842   1.5751  127.521   2.5129  129.509   5.1149  125.602   4.9398  113.705   2.2492  111.980   2.2056 1.724846 3.150195 
1 1 1   12   28   12 o   79.001   2.0823   0.0000   0.0000  ?   ?    62.524   3.2901  ?   ?    79.001   2.0823      ?      ? 
1 1 1   12   28   13 o   47.783   1.3067   22.890   0.8807   22.343   1.8217   23.402   1.7050   47.225   1.9287   48.340   1.7635 -1.114239 2.613418 
1 1 1   12   28   14 o   42.815   1.3126   18.324   0.7931   16.801   1.5145   19.999   1.6650   40.951   1.8491   44.678   1.8633 -3.727146 2.625144 
1 1 1   12   28   15 o   68.349   1.3357   46.154   1.2528   42.274   2.1443   51.606   3.0136   64.962   1.6504   71.736   2.1005 -6.774673 2.671311 
1 1 1   12   28   16 o   56.928   1.2467   32.482   1.0018   32.532   1.9354   32.428   2.0767   56.978   1.6983   56.877   1.8256 0.1006851 2.493395 
1 1 1   12   28   17 o   10.976   3.1831   0.4434   0.7712   0.4116   1.8125   0.4669   1.3425   11.617   4.8011   10.335   4.1807 1.282489 6.366274 
1 1 1   12   28   18 o   32.633   1.5879   10.310   0.7081   14.746   1.7510   7.2991   1.1889   38.309   2.2854   26.957   2.2051 11.35184 3.175773 
1 1 1   12   28   19 o   44.219   1.3626   19.380   0.8401   22.358   1.9261   17.077   1.4899   47.183   2.0412   41.255   1.8057 5.927578 2.725255 
1 1 1   12   28   20 o   58.007   1.4190   33.949   1.1562   36.683   2.2426   31.039   2.3869   60.448   1.8550   55.567   2.1478 4.880718 2.837950 
1 1 1   12   28   21 o   23.767   2.6872   5.7489   0.9027   5.6709   1.7633   5.8307   1.8493   23.609   3.7344   23.925   3.8649 -0.3156624 5.374348 
1 1 1   12   28   22 o   34.087   2.0482   11.816   0.9792   12.736   1.8831   10.820   2.0398   35.509   2.6516   32.665   3.1223 2.844223 4.096331 
1 1 1   12   28   23 o   25.079   2.6447   6.4361   0.9373   6.4481   1.8371   6.4235   1.9139   25.115   3.6573   25.042   3.8213 0.7290649E-01 5.289415 
1 1 1   12   28   24 o   15.842   2.9348   2.4818   0.7587   0.5222   1.4162   4.7432   1.6343   10.555   4.2840   21.129   4.0125 -10.57407 5.869700 
1 1 1   12   28   25 o   24.634   2.9915   6.2978   1.0074   5.4497   1.7633   7.4281   2.3501   22.608   4.0461   26.661   4.4074 -4.053051 5.982934 
1 1 1   12   28   26 o   30.746   2.0459   9.7400   0.8692   10.288   1.5821   9.0716   1.9292   31.804   2.4873   29.688   3.2492 2.115728 4.091897 
1 1 1   12   28   27 o   43.715   1.8927   19.527   1.1674   19.692   2.2548   19.351   2.4207   43.943   2.5656   43.487   2.7833 0.4565849 3.785412 
1 1 1   12   28   28 o   35.231   1.8803   12.702   0.9362   12.208   1.8217   13.225   1.9261   34.533   2.6376   35.929   2.6805 -1.395752 3.760587 
1 1 1   12   28   29 o   16.796   3.8171   3.0072   1.0114   1.9415   1.7172   4.5343   2.4607   13.877   4.9221   19.714   5.8356 -5.836678 7.634227 
1 1 1   12   28   30 o   15.581   3.7884   1.8160   1.2670   4.6019   2.2026  -1.9569   2.9829   19.816   5.4082   11.345   5.3066 8.470636 7.576857 
1 1 1   12   28   31 o   30.345   2.8847   9.8515   1.2279   8.3005   2.2456   11.723   2.7095   27.750   4.0461   32.939   4.1129 -5.188511 5.769497 
1 1 1   12   28   32 o   24.062   2.5554   6.2109   0.8644   5.9044   1.6067   6.5679   1.8708   23.512   3.4167   24.612   3.8007 -1.100430 5.110707 
1 1 1   12   28   33 o   19.550   3.6323   4.6635   1.2530   7.0195   1.8831  -0.0215   3.7448   25.361   3.7127   13.740   6.2442 11.62078 7.264598 
1 1 1   12   28   34 o   41.439   2.0576   18.149   1.1808   17.974   2.1135   18.371   2.6757   41.479   2.5477   41.398   3.2317 0.8108139E-01 4.115157 
1 1 1   12   28   35 o   16.223   3.6876   3.1653   0.9678   1.9538   1.7080   4.7493   2.2333   13.267   4.8884   19.179   5.5224 -5.911384 7.375201 
1 1 1   12   29    0 o   53.019   2.1925   28.175   1.6427   29.500   3.2932   26.855   3.2778   54.265   3.0343   51.772   3.1657 2.493938 4.385034 
1 1 1   12   29    1 o   63.371   2.0006   40.473   1.7737   43.850   3.3823   36.750   3.7294   66.177   2.5555   60.566   3.0788 5.611034 4.001207 
1 1 1   12   29    2 o  120.752   2.1674  145.649   3.6859  154.463   7.9012  137.942   6.9089  124.158   3.1819  117.347   2.9438 6.810532 4.334808 
1 1 1   12   29    3 o  136.798   2.0548  187.300   5.6218  187.300   5.6218  ?   ?   136.798   2.0548  ?   ?       ?      ? 
1 1 1   12   29    4 o   71.701   1.5788   51.438   2.2641   51.438   2.2641  ?   ?    71.701   1.5788  ?   ?       ?      ? 
1 1 1   12   29    5 o   44.160   1.0940   19.354   0.6781   22.066   1.4991   17.114   1.2380   46.961   1.5961   41.359   1.4967 5.602375 2.188090 
1 1 1   12   29    6 o   14.610   2.3978   2.2146   0.4752   2.2641   1.1182   2.1780   0.8264   14.740   3.7762   14.479   2.9559 0.2605839 4.795513 
1 1 1   12   29    7 o   19.533   1.9867   3.8458   0.5381   3.6188   1.1889   4.0335   0.9830   18.999   3.1288   20.068   2.4493 -1.069080 3.973453 
1 1 1   12   29    8 f   81.035   2.0338   65.744   3.2963   65.744   3.2963  ?   ?    81.035   2.0338  ?   ?       ?      ? 
1 1 1   12   29    9 o  127.385   1.6010  161.917   2.8688  172.834   6.2085  152.540   5.3330  131.352   2.3633  123.418   2.1605 7.934654 3.202056 
1 1 1   12   29   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   29   11 o   16.682   2.4583   2.8737   0.5727   3.6342   1.1674   2.1412   1.1244   19.024   3.0680   14.340   3.8418 4.684301 4.916565 
1 1 1   12   29   12 o   13.752   2.6482   1.8109   0.6041   0.3471   1.1827   3.3393   1.2349   9.5960   3.9082   17.907   3.5747 -8.311261 5.296484 
1 1 1   12   29   13 o   45.067   1.2580   20.217   0.7972   22.991   1.7357   17.861   1.4746   47.906   1.8115   42.227   1.7460 5.679245 2.515982 
1 1 1   12   29   14 o  129.909   1.5993  169.201   2.9351  164.926   5.6801  173.771   6.0733  128.221   2.2150  131.597   2.3076 -3.375381 3.198583 
1 1 1   12   29   15 o   34.498   1.6059   11.938   0.7829   12.678   1.6067   11.234   1.5268   35.541   2.2603   33.455   2.2818 2.086117 3.211785 
1 1 1   12   29   16 o   70.284   1.2736   49.509   1.2643   48.928   2.4484   50.129   2.6143   69.863   1.7523   70.706   1.8487 -0.8426132 2.547186 
1 1 1   12   29   17 o   17.165   2.6887   3.0102   0.7922  -0.3840   1.7203   5.9075   1.4684   10.124   4.4402   24.206   3.0332 -14.08156 5.377318 
1 1 1   12   29   18 o   48.881   1.4253   23.980   0.9823   24.241   2.0644   23.743   1.8739   49.126   2.1011   48.636   1.9265 0.4897270 2.850590 
1 1 1   12   29   19 o   35.882   1.4863   12.969   0.7516   13.799   1.4746   12.107   1.5329   37.064   1.9892   34.699   2.2089 2.365643 2.972567 
1 1 1   12   29   20 o   15.694   3.2394   2.3346   0.8645   4.2762   1.7603   0.4608   1.6988   20.055   4.4998   11.333   4.6611 8.721614 6.478755 
1 1 1   12   29   21 o   18.422   2.9187   3.5256   0.7316   4.6141   1.7111   2.7126   1.2780   20.861   4.2486   15.982   4.0030 4.879576 5.837311 
1 1 1   12   29   22 o   12.363   3.6286   0.3101   1.0626   1.2227   1.7818  -1.0383   2.6327   12.874   4.9321   11.852   5.3237 1.021887 7.257266 
1 1 1   12   29   23 o   23.627   2.4515   5.7187   0.8148   5.9228   1.5606   5.4958   1.7050   24.102   3.2374   23.152   3.6821 0.9502068 4.902930 
1 1 1   12   29   24 o   35.538   2.1317   12.880   1.0709   12.697   2.0982   13.071   2.1873   35.289   2.9728   35.787   3.0560 -0.4975967 4.263432 
1 1 1   12   29   25 o   23.475   3.1332   5.9300   1.0114   4.8691   2.0367   6.9765   2.0091   21.032   4.9238   25.917   3.8760 -4.885302 6.266340 
1 1 1   12   29   26 o   19.003   3.0253   3.9497   0.7939   3.5297   1.6466   4.3407   1.5329   17.923   4.5768   20.083   3.9575 -2.159258 6.050529 
1 1 1   12   29   27 o   44.915   1.7750   20.384   1.1077   18.761   1.9569   22.502   2.5528   42.954   2.2779   46.876   2.7229 -3.922638 3.550097 
1 1 1   12   29   28 o   22.571   3.4275   5.7906   1.0781   7.2837   2.0122   4.0673   2.3224   26.293   3.8264   18.849   5.6877 7.444542 6.855041 
1 1 1   12   29   29 o   13.656   3.6091   1.7272   0.9421   2.0552   1.6804   1.3087   2.1443   14.039   4.8797   13.273   5.3190 0.7656240 7.218252 
1 1 1   12   29   30 o   37.349   1.9591   14.613   1.0180   17.071   1.9968   12.058   2.0767   40.731   2.4512   33.967   3.0569 6.764111 3.918245 
1 1 1   12   29   31 o   10.755   3.6131  -2.0596   1.3006  -2.8815   2.0767  -0.6820   3.4806   8.3532   4.0416   13.157   5.9902 -4.804175 7.226162 
1 1 1   12   29   32 o   15.570   3.8547   2.6825   1.1029   3.5819   1.9077   1.4500   2.6143   17.305   5.1415   13.834   5.7446 3.471432 7.709420 
1 1 1   12   29   33 o   9.9657   3.2001  -0.2888   0.8693   0.0522   1.2964  -0.9830   2.6388   8.9296   3.8856   11.002   5.0858 -2.072358 6.400255 
1 1 1   12   29   34 o   17.272   3.6038   3.6910   0.9339   3.4283   1.7203   4.0028   2.0429   16.743   4.8552   17.802   5.3269 -1.059587 7.207580 
1 1 1   12   29   35 o   16.692   3.5631   3.4493   1.0221   5.0411   1.8739   1.5391   2.2487   20.357   4.6951   13.026   5.3610 7.331084 7.126287 
1 1 1   12   30    0 o   70.651   2.0134   50.036   2.0099   52.442   4.0151   47.625   4.0243   72.355   2.7746   68.946   2.9185 3.409241 4.026873 
1 1 1   12   30    1 o  153.177   2.6217  234.395   5.6568  265.193   12.088  207.308   10.632  162.594   3.7173  143.760   3.6979 18.83403 5.243375 
1 1 1   12   30    2 o   90.738   2.0290   82.332   2.5522   81.125   4.5558   83.869   5.8030   90.003   2.5309   91.473   3.1720 -1.470284 4.057951 
1 1 1   12   30    3 o  159.997   2.2207  266.843   4.1592  287.324   6.3283  227.570   12.134  169.435   1.8675  150.559   4.0298 18.87569 4.441457 
1 1 1   12   30    4 f   25.337   1.3058   6.3466   0.4627   7.7414   1.0414   5.2316   0.8325   27.811   1.8723   22.863   1.8206 4.947962 2.611553 
1 1 1   12   30    5 o  112.325   1.3339  126.271   2.1186  129.251   4.2885  123.362   4.1871  113.634   1.8870  111.016   1.8858 2.618858 2.667776 
1 1 1   12   30    6 o  153.927   1.6766  237.103   3.6458  245.250   7.5571  229.509   7.0441  156.475   2.4148  151.379   2.3266 5.095825 3.353282 
1 1 1   12   30    7 o   13.000   3.0725   1.2478   0.7535  -0.8479   2.0859   2.4330   1.1796   10.734   4.7820   15.267   3.8592 -4.533407 6.145023 
1 1 1   12   30    8 o   91.389   1.4762   83.190   1.8940   90.274   4.1595   77.267   3.4775   94.935   2.1907   87.843   1.9794 7.091927 2.952483 
1 1 1   12   30    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   30   10 o   31.269   1.4257   9.7480   0.6266   8.2422   1.1704   11.483   1.3486   28.682   2.0404   33.856   1.9917 -5.174147 2.851319 
1 1 1   12   30   11 o   58.288   1.2530   34.007   1.0319   33.156   1.9999   34.913   2.1320   57.537   1.7379   59.039   1.8056 -1.501396 2.506056 
1 1 1   12   30   12 o   65.451   1.2467   42.632   1.1472   37.349   2.1197   48.863   2.5006   61.063   1.7356   69.840   1.7902 -8.777004 2.493480 
1 1 1   12   30   13 o   66.427   1.2834   44.113   1.2028   48.485   2.5313   40.154   2.2917   69.556   1.8196   63.299   1.8102 6.256638 2.566716 
1 1 1   12   30   14 o   45.115   1.2670   20.375   0.8037   23.891   1.6896   17.185   1.5329   48.826   1.7302   41.403   1.8512 7.422302 2.533903 
1 1 1   12   30   15 o   29.653   1.7791   8.8405   0.7455   8.6876   1.5145   8.9887   1.4684   29.397   2.5759   29.910   2.4548 -0.5122356 3.558255 
1 1 1   12   30   16 o   45.197   1.3576   20.522   0.8644   18.057   1.6957   23.086   1.7633   42.418   1.9988   47.976   1.8377 -5.557507 2.715255 
1 1 1   12   30   17 o   61.238   1.2701   37.505   1.0961   35.208   2.0613   40.114   2.3409   59.248   1.7396   63.228   1.8511 -3.980743 2.540228 
1 1 1   12   30   18 o   20.189   2.6948   4.3718   0.7296   3.0904   1.5729   5.4804   1.3609   17.079   4.5297   23.299   2.9205 -6.220001 5.389549 
1 1 1   12   30   19 o   31.225   2.0496   9.8400   0.9041   9.1515   1.7633   10.565   1.8555   30.102   2.9290   32.349   2.8679 -2.247255 4.099249 
1 1 1   12   30   20 o   44.393   1.5952   19.810   0.9998   21.541   2.0859   18.217   1.9200   46.253   2.2549   42.534   2.2570 3.718250 3.190388 
1 1 1   12   30   21 o   46.529   1.7143   21.818   1.1265   21.062   2.1688   22.634   2.3439   45.700   2.3729   47.358   2.4747 -1.658230 3.428549 
1 1 1   12   30   22 o   58.800   1.4682   34.685   1.2159   31.374   2.2733   38.492   2.6143   55.805   2.0368   61.794   2.1153 -5.989006 2.936490 
1 1 1   12   30   23 f   16.590   3.4949   2.8785   0.8580   2.3931   1.4715   3.5574   2.0582   15.048   4.5247   18.133   5.3276 -3.085073 6.989721 
1 1 1   12   30   24 o   16.956   3.5854   2.8528   1.0088   0.9554   1.8678   5.0811   2.1934   12.450   4.9745   21.462   5.1648 -9.012515 7.170873 
1 1 1   12   30   25 o   19.937   2.7412   4.2869   0.7469   5.0688   1.4223   3.4222   1.5729   22.196   3.2040   17.678   4.4488 4.518343 5.482460 
1 1 1   12   30   26 f   13.504   3.4727   1.6941   0.8493   1.8524   1.9046   1.5667   1.5329   14.093   5.1651   12.914   4.6434 1.178979 6.945448 
1 1 1   12   30   27 o   38.208   1.9989   14.815   1.0198   14.045   1.6835   15.999   2.5866   37.148   2.2659   39.268   3.2936 -2.119831 3.997709 
1 1 1   12   30   28 o   14.308   3.9335   1.0528   1.3011   3.1027   2.1965  -1.9261   3.1918   16.708   5.5873   11.907   5.5383 4.801085 7.867070 
1 1 1   12   30   29 o   17.708   4.7805   2.7795   1.3169   1.0906   1.8186   7.2131   4.7739   12.257   4.9041   23.159   8.2074 -10.90141 9.560978 
1 1 1   12   30   30 o   33.150   2.3338   11.516   1.0687   11.191   1.8893   11.938   2.4607   32.810   2.8791   33.489   3.6739 -0.6784248 4.667599 
1 1 1   12   30   31 o   24.920   3.2349   7.2719   1.0715   5.3023   2.3163   8.9672   1.9937   20.880   5.4782   28.961   3.4421 -8.081297 6.469847 
1 1 1   12   30   32 o   21.531   3.8769   5.7923   1.2147   4.2455   2.4668   7.2929   2.3931   18.308   5.9188   24.754   5.0088 -6.445843 7.753737 
1 1 1   12   30   33 o   40.677   2.2130   18.059   1.2214   13.216   2.5221   22.607   2.3685   34.826   3.6210   46.528   2.5453 -11.70128 4.426047 
1 1 1   12   30   34 o   16.430   3.6583   3.2860   1.0530   4.8568   1.9661   1.4746   2.2671   19.834   4.9634   13.027   5.3757 6.807184 7.316669 
1 1 1   12   30   35 o   37.649   2.4888   15.621   1.2945   14.438   2.2641   17.200   3.0228   36.424   3.1079   38.874   3.8880 -2.450134 4.977553 
1 1 1   12   31    0 o  114.399   2.3836  131.603   3.8321  152.135   7.8305  111.925   7.5049  123.179   3.1785  105.619   3.5528 17.55982 4.767132 
1 1 1   12   31    1 o   13.366   4.0366  -0.3431   1.3854  -1.6128   2.7464   0.9492   2.7955   11.818   5.3647   14.914   6.0330 -3.095500 8.073237 
1 1 1   12   31    2 o  136.683   2.4590  187.266   4.7459  203.683   9.8089  171.878   9.1945  142.485   3.4421  130.880   3.5126 11.60498 4.917913 
1 1 1   12   31    3 o  153.268   1.9261  241.050   3.5929  254.100   5.5757  217.402   10.104  159.336   1.7497  147.200   3.4320 12.13638 3.852269 
1 1 1   12   31    4 o   83.292   1.4814   71.000   1.4863   74.352   2.2825   64.742   4.2609   86.205   1.3239   80.379   2.6505 5.825890 2.962715 
1 1 1   12   31    5 o   85.840   1.2627   73.688   1.5314   69.286   2.9706   78.373   3.1611   83.197   1.7853   88.484   1.7862 -5.287613 2.525467 
1 1 1   12   31    6 o   72.138   2.1117   52.014   1.7498   52.706   5.5480   51.696   2.5559   72.416   3.8307   71.860   1.7784 0.5556183 4.223338 
1 1 1   12   31    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   31    8 o   82.149   1.7557   67.578   2.8846   67.578   2.8846  ?   ?    82.149   1.7557  ?   ?       ?      ? 
1 1 1   12   31    9 o   52.114   1.2338   27.303   0.9043   24.819   1.8463   29.688   1.7725   49.777   1.8546   54.451   1.6276 -4.674728 2.467508 
1 1 1   12   31   10 o   55.274   1.1675   30.508   0.9097   27.110   1.7265   34.293   1.9231   52.030   1.6591   58.519   1.6431 -6.488476 2.335055 
1 1 1   12   31   11 o   61.836   1.1561   38.330   1.0090   41.586   2.0398   35.144   1.9968   64.440   1.5827   59.233   1.6856 5.206848 2.312165 
1 1 1   12   31   12 o   53.281   1.2710   28.452   0.9577   28.511   1.9046   28.391   1.9261   53.338   1.7854   53.224   1.8095 0.1137505 2.542042 
1 1 1   12   31   13 o   61.677   1.2720   37.979   1.0986   46.842   2.3685   30.311   2.0490   68.367   1.7322   54.987   1.8632 13.38012 2.544028 
1 1 1   12   31   14 o   58.006   1.1679   33.740   0.9537   38.680   1.9692   29.101   1.8493   62.130   1.5847   53.881   1.7161 8.248554 2.335883 
1 1 1   12   31   15 o   56.026   1.3321   31.479   1.0549   33.190   2.1504   29.832   2.0705   57.521   1.8692   54.531   1.8985 2.989822 2.664263 
1 1 1   12   31   16 o   64.735   1.3842   42.058   1.2668   41.586   2.4883   42.547   2.5805   64.368   1.9329   65.102   1.9819 -0.7337494 2.768369 
1 1 1   12   31   17 o   34.684   1.7920   12.120   0.8717   12.171   1.6251   12.061   1.8801   34.781   2.3361   34.586   2.7180 0.1954422 3.583974 
1 1 1   12   31   18 o   17.543   2.6980   3.2463   0.6503   3.0321   1.2780   3.4683   1.3240   16.939   3.8573   18.146   3.7734 -1.206888 5.396034 
1 1 1   12   31   19 o   25.598   2.5681   6.9465   0.8461   3.7509   1.5821   10.620   1.8186   18.777   4.3028   32.419   2.8049 -13.64184 5.136242 
1 1 1   12   31   20 o   43.142   1.7371   18.581   1.0499   15.704   1.9016   22.128   2.3439   39.460   2.4095   46.824   2.5029 -7.364464 3.474211 
1 1 1   12   31   21 o  103.099   1.5852  107.770   2.2821  114.100   4.2762  100.525   4.8937  106.449   2.0086   99.748   2.4530 6.701523 3.170444 
1 1 1   12   31   22 o   33.889   1.6222   11.578   0.7755   12.869   1.6282   10.405   1.4807   35.690   2.2810   32.089   2.3072 3.601639 3.244372 
1 1 1   12   31   23 o   25.879   2.3421   6.8389   0.8538   6.2669   1.5974   7.4957   1.8340   24.737   3.2288   27.021   3.3937 -2.283409 4.684279 
1 1 1   12   31   24 o   50.847   1.6380   25.873   1.1631   31.924   2.6388   21.105   2.0797   56.078   2.3529   45.616   2.2796 10.46159 3.276061 
1 1 1   12   31   25 o   20.314   3.2078   4.4812   0.9451   2.5221   1.8094   6.6232   1.9784   15.456   5.0712   25.172   3.9296 -9.716549 6.415533 
1 1 1   12   31   26 o   14.687   3.5979   1.9983   0.9667   0.6666   1.8555   3.4468   2.0183   11.798   4.8650   17.576   5.3020 -5.778681 7.195741 
1 1 1   12   31   27 o   12.275   3.5277   0.8970   0.9574   1.1612   1.7418   0.5745   2.1258   12.349   4.8443   12.200   5.1295 0.1492176 7.055426 
1 1 1   12   31   28 f   24.698   2.6529   6.5897   0.8824   8.5402   1.8432   4.7985   1.6927   28.587   3.2238   20.810   4.2142 7.777319 5.305887 
1 1 1   12   31   29 o   14.700   3.5923   1.6879   1.0651  -0.7803   2.0337   4.4022   2.2364   10.123   4.6008   19.278   5.5182 -9.154428 7.184535 
1 1 1   12   31   30 o   28.338   3.1445   9.0958   1.1265   9.6553   1.8924   8.2729   2.7832   30.285   3.1242   26.391   5.4582 3.893736 6.289061 
1 1 1   12   31   31 f   18.036   3.7716   3.9037   1.0458   5.0565   2.2149   2.8723   1.9814   20.387   5.3607   15.684   5.3068 4.703301 7.543120 
1 1 1   12   31   32 o   10.642   3.6441  -2.6285   1.3485  -4.1626   2.0920   0.1536   3.7939   7.5020   3.7173   13.782   6.2691 -6.279811 7.288279 
1 1 1   12   31   33 f   15.945   3.4547   3.0631   0.9253   1.6466   2.0367   4.2424   1.6957   13.059   5.2021   18.830   4.5474 -5.771028 6.909440 
1 1 1   12   31   34 o   13.672   3.9851   1.5485   1.2683   0.1137   2.3132   3.2901   2.8078   11.289   5.0323   16.055   6.1806 -4.766068 7.970222 
1 1 1   12   32    0 o   52.563   2.7815   27.832   2.0602   30.004   4.0704   25.605   4.1718   54.659   3.7235   50.468   4.1331 4.190746 5.562983 
1 1 1   12   32    1 o   47.994   3.2610   23.251   2.2004   26.693   4.4820   19.931   4.3223   51.511   4.3506   44.478   4.8589 7.032406 6.522008 
1 1 1   12   32    2 o  111.045   2.6437  124.187   4.1364  135.902   8.2483  112.401   8.2975  116.337   3.5450  105.752   3.9231 10.58467 5.287484 
1 1 1   12   32    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   32    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   32    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   32    6 o  111.992   1.4508  125.525   2.2911  128.714   4.8292  122.646   4.3592  113.336   2.1305  110.649   1.9698 2.686958 2.901572 
1 1 1   12   32    7 o   11.640   2.7420   1.2804   0.5324   1.0691   1.1213   1.4715   1.0138   11.152   3.9751   12.128   3.7779 -0.9762173 5.483967 
1 1 1   12   32    8 o   53.339   1.1423   28.526   0.8601   26.812   1.7326   30.216   1.7080   51.743   1.6742   54.935   1.5546 -3.191708 2.284689 
1 1 1   12   32    9 o   29.971   1.6806   9.3673   0.6706   6.8782   1.4807   11.428   1.2257   26.168   2.8292   33.774   1.8146 -7.605988 3.361119 
1 1 1   12   32   10 o   45.041   1.2871   20.453   0.8063   19.089   1.7572   21.608   1.4899   43.635   2.0135   46.447   1.6039 -2.811646 2.574216 
1 1 1   12   32   11 o   93.147   1.3685   87.001   1.8023   86.354   3.6403   87.635   3.5697   92.801   1.9614   93.494   1.9090 -0.6924438 2.737032 
1 1 1   12   32   12 o   51.610   1.2642   26.375   0.9125   22.438   1.6374   31.331   2.0613   47.316   1.7302   55.904   1.8436 -8.587860 2.528372 
1 1 1   12   32   13 o   11.632   3.3764   0.4561   0.8249   0.0061   1.3210   1.2042   2.1965   9.3954   4.0007   13.868   5.4400 -4.472295 6.752721 
1 1 1   12   32   14 o   74.773   1.3587   56.123   1.4341   56.909   2.7863   55.290   2.9553   75.321   1.8496   74.224   1.9908 1.097244 2.717389 
1 1 1   12   32   15 o   57.493   1.3452   32.914   1.0808   36.136   2.4330   30.339   1.9446   59.990   2.0278   54.995   1.7679 4.995049 2.690313 
1 1 1   12   32   16 o   93.381   1.4663   87.818   1.9270   91.601   3.7079   83.724   4.0120   95.507   1.9412   91.255   2.1983 4.252602 2.932652 
1 1 1   12   32   17 o   47.638   1.4841   22.884   0.9951   24.929   1.9630   20.782   2.0183   49.818   1.9702   45.459   2.2199 4.359421 2.968104 
1 1 1   12   32   18 o   46.459   1.4003   21.734   0.9169   24.088   1.8524   19.427   1.8155   48.964   1.8916   43.954   2.0653 5.010632 2.800634 
1 1 1   12   32   19 o   93.770   1.4784   88.511   1.9576   89.269   3.8062   87.709   4.0305   94.203   2.0202   93.337   2.1591 0.8661880 2.956842 
1 1 1   12   32   20 o   46.397   1.5000   21.664   0.9719   21.940   2.1473   21.436   1.7756   46.636   2.3022   46.158   1.9234 0.4777260 2.999966 
1 1 1   12   32   21 o   46.160   1.6198   21.596   1.0452   22.444   1.9507   20.616   2.2518   47.182   2.0672   45.137   2.4944 2.045506 3.239641 
1 1 1   12   32   22 o   51.456   1.5517   26.415   1.0603   25.080   1.7357   28.511   2.7249   49.910   1.7388   53.002   2.5705 -3.092556 3.103383 
1 1 1   12   32   23 f   49.869   1.4952   25.369   1.0357   27.433   1.9292   22.975   2.2364   52.145   1.8499   47.592   2.3495 4.552597 2.990375 
1 1 1   12   32   24 o   35.447   2.1815   13.298   1.0184   15.099   1.7695   10.856   2.3992   38.570   2.2938   32.323   3.7113 6.246983 4.362953 
1 1 1   12   32   25 o   19.948   3.3539   4.4061   0.9248   4.2670   1.6896   4.5742   2.0429   19.703   4.4000   20.194   5.0631 -0.4907703 6.707795 
1 1 1   12   32   26 o   17.084   3.7487   3.2181   1.0322   4.1472   2.0091   2.2364   2.1228   19.134   5.1398   15.034   5.4584 4.100307 7.497394 
1 1 1   12   32   27 o   39.583   1.8567   15.925   1.0051   14.832   1.7172   17.467   2.4238   38.111   2.2530   41.055   2.9519 -2.944084 3.713465 
1 1 1   12   32   28 o   23.278   3.0077   6.2585   0.9233   8.2637   1.7265   3.9537   1.9845   28.128   3.0690   18.428   5.1737 9.700016 6.015486 
1 1 1   12   32   29 o   15.631   3.9873   2.5598   1.1642   3.4161   2.1903   1.5882   2.4852   17.146   5.5795   14.117   5.6976 3.028569 7.974538 
1 1 1   12   32   30 o   18.200   3.6910   3.6940   1.0361   1.6620   1.7541   6.6263   2.5313   13.033   4.9225   23.368   5.5012 -10.33520 7.382017 
1 1 1   12   32   31 o   22.485   3.1283   5.8412   0.9576   6.2546   1.7510   5.3422   2.1135   23.960   3.6541   21.010   5.0786 2.949232 6.256574 
1 1 1   12   32   32 o   20.920   3.4269   5.2360   1.1582   1.6220   2.2610   9.0317   2.3747   13.443   5.4307   28.396   4.1812 -14.95354 6.853893 
1 1 1   12   32   33 o   21.001   4.0398   5.7474   1.2255   5.6095   2.2610   5.9105   2.6757   21.032   5.3587   20.970   6.0467 0.6125450E-01 8.079520 
1 1 1   12   32   34 o   11.233   3.6168  -0.2719   1.2729   0.5069   2.5928  -1.0230   2.5006   12.044   5.3501   10.421   4.8684 1.622045 7.233621 
1 1 1   12   33    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   33    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   33    2 o   29.436   3.6146   9.0911   1.4360   11.882   2.9000   6.3529   2.8447   34.337   4.2228   24.535   5.8677 9.802048 7.229211 
1 1 1   12   33    3 o   98.098   2.1910   96.577   3.0364  103.403   6.2546   90.135   5.9013  101.467   3.0821   94.730   3.1148 6.737526 4.381927 
1 1 1   12   33    4 o   54.665   1.4334   30.514   0.8522   31.359   1.2196   28.554   2.8293   55.983   1.0892   53.346   2.6518 2.636688 2.866813 
1 1 1   12   33    5 o   23.316   2.9265   4.6088   0.6222   3.7171   0.7926   7.8643   2.8938   19.259   2.0576   27.373   5.4795 -8.113087 5.853073 
1 1 1   12   33    6 o   87.620   1.2747   76.885   1.5705   77.193   3.3515   76.613   2.9553   87.776   1.9091   87.464   1.6894 0.3127365 2.549310 
1 1 1   12   33    7 o   68.810   1.2379   47.599   1.1986   43.076   2.4330   51.990   2.3624   65.569   1.8553   72.051   1.6394 -6.481346 2.475825 
1 1 1   12   33    8 f   37.329   1.2878   13.788   0.6698   15.815   1.5391   12.227   1.1858   39.722   1.9373   34.935   1.6971 4.786213 2.575540 
1 1 1   12   33    9 o   24.824   1.8749   6.4379   0.6224   4.3622   1.3025   8.3374   1.1919   20.816   3.1287   28.832   2.0670 -8.016211 3.749814 
1 1 1   12   33   10 o  133.121   1.6750  177.244   3.1268  187.011   6.8659  169.077   5.7416  136.441   2.5161  129.801   2.2117 6.640198 3.349948 
1 1 1   12   33   11 o   47.369   1.2424   22.507   0.8295   22.822   1.5913   22.164   1.7326   47.721   1.6673   47.018   1.8425 0.7034798 2.484890 
1 1 1   12   33   12 o   84.695   1.4466   71.430   1.7136   78.640   3.8461   65.636   3.0904   88.501   2.1729   80.890   1.9103 7.610611 2.893232 
1 1 1   12   33   13 o   49.469   1.4328   24.262   0.9884   27.894   2.2641   21.449   1.7541   52.703   2.1480   46.236   1.8969 6.466442 2.865660 
1 1 1   12   33   14 o   88.366   1.4934   78.341   1.8572   80.142   3.9659   76.754   3.4929   89.299   2.2206   87.432   1.9975 1.866570 2.986797 
1 1 1   12   33   15 o   57.778   1.3118   33.556   1.0688   32.397   2.2057   34.646   2.0736   56.798   1.9417   58.758   1.7645 -1.959766 2.623688 
1 1 1   12   33   16 o   50.302   1.4801   25.261   1.0430   23.335   1.8954   27.617   2.3194   48.199   1.9662   52.405   2.2129 -4.205555 2.960268 
1 1 1   12   33   17 o   74.313   1.3839   55.435   1.4470   54.393   2.7187   56.620   3.0935   73.588   1.8473   75.038   2.0613 -1.450676 2.767898 
1 1 1   12   33   18 o   13.729   3.2100   1.8623   0.7249   1.9692   1.4623   1.7572   1.4377   14.016   4.5589   13.442   4.5204 0.5738773 6.420046 
1 1 1   12   33   19 o   17.940   3.2508   3.4290   0.8479   2.3101   1.6282   4.6449   1.7695   15.023   4.8038   20.858   4.3810 -5.834861 6.501513 
1 1 1   12   33   20 o   47.173   1.5140   22.380   1.0044   21.396   1.8708   23.519   2.1688   46.078   2.0301   48.268   2.2467 -2.189892 3.028004 
1 1 1   12   33   21 o   49.186   1.5087   24.537   1.0075   25.080   1.7449   23.796   2.3839   49.913   1.7479   48.460   2.4596 1.452480 3.017456 
1 1 1   12   33   22 o   28.095   2.2195   8.1815   0.8613   10.417   1.7603   6.0395   1.6865   31.977   2.7524   24.214   3.4825 7.762579 4.438903 
1 1 1   12   33   23 o   60.813   1.4403   37.276   1.2342   34.416   2.3163   40.538   2.6419   58.342   1.9851   63.283   2.0874 -4.940533 2.880582 
1 1 1   12   33   24 o   50.514   1.8449   26.575   1.2574   29.550   2.2364   22.754   2.8723   54.002   2.0707   47.027   3.0539 6.975224 3.689740 
1 1 1   12   33   25 o   24.316   2.8468   6.4344   0.9123   7.0717   1.6251   5.6187   2.0797   26.161   3.1059   22.470   4.7718 3.690697 5.693556 
1 1 1   12   33   26 o   15.711   3.9258   2.5704   1.1040   3.1365   2.1381   1.9661   2.2825   16.774   5.5126   14.649   5.5909 2.125753 7.851578 
1 1 1   12   33   27 o   24.719   2.9787   6.7768   0.9920   8.7921   2.0152   4.8230   1.9538   28.879   3.4891   20.559   4.8287 8.319874 5.957364 
1 1 1   12   33   28 o   13.525   4.0065   1.0547   1.0521   0.3256   1.5114   2.7249   3.4621   10.200   4.3086   16.849   6.7560 -6.649365 8.012945 
1 1 1   12   33   29 o   13.402   4.1443   0.4617   1.4463   1.2012   2.2825  -0.8172   3.9475   13.092   5.3967   13.712   6.2910 -0.6201200 8.288609 
1 1 1   12   33   30 o   19.845   3.3840   4.7537   1.1222   7.5848   1.9968   1.1213   2.5620   26.396   3.7824   13.295   5.6125 13.10093 6.768041 
1 1 1   12   33   31 o   12.085   3.9955  -0.2352   1.1422  -1.0629   1.5544   2.0582   4.3069   8.2482   3.8474   15.921   7.0038 -7.672721 7.990974 
1 1 1   12   33   32 f   10.618   3.3593  -0.0990   1.0269  -0.3748   2.2856   0.1260   1.8647   10.776   4.8923   10.460   4.6048 0.3168116 6.718532 
1 1 1   12   33   33 o   31.513   2.6889   11.120   1.1920   11.084   2.2579   11.161   2.5252   31.662   3.5656   31.363   4.0257 0.2993507 5.377746 
1 1 1   12   34    0 o   91.228   2.3328   83.421   3.0012   90.759   6.3713   76.886   5.6740   95.001   3.3533   87.455   3.2439 7.546051 4.665584 
1 1 1   12   34    1 o   29.114   3.4521   9.4214   1.2199   11.542   2.0398   6.2669   3.0351   33.895   3.0090   24.333   6.2139 9.562096 6.904118 
1 1 1   12   34    2 o  105.540   2.5167  112.116   3.7532  118.951   7.6155  105.474   7.4004  108.722   3.5023  102.357   3.6150 6.365067 5.033305 
1 1 1   12   34    3 o   23.547   3.9830   5.7844   1.3438   3.4345   2.4975   8.5217   2.9092   18.555   5.9513   28.540   5.2952 -9.984978 7.966023 
1 1 1   12   34    4 o   78.482   1.6369   59.132   1.3175   56.033   1.7879   67.811   5.0074   74.826   1.1947   82.139   3.0481 -7.312721 3.273877 
1 1 1   12   34    5 o   84.484   1.6372   75.320   1.6742   84.379   2.6542   59.846   4.5343   91.802   1.4456   77.166   2.9380 14.63593 3.274392 
1 1 1   12   34    6 o   99.767   1.8691  102.771   2.2644  109.249   3.5205   91.091   6.3467  104.428   1.6856   95.105   3.3367 9.322929 3.738297 
1 1 1   12   34    7 o   69.535   1.2877   48.285   1.2534   50.587   2.7709   46.384   2.2886   71.031   1.9505   68.040   1.6818 2.991577 2.575481 
1 1 1   12   34    8 o   24.827   1.9621   6.2695   0.6670   8.5586   1.4100   4.2148   1.2657   29.194   2.4150   20.460   3.0930 8.734209 3.924140 
1 1 1   12   34    9 o   77.677   1.3983   59.618   1.4977   67.566   3.5635   53.855   2.5835   82.053   2.1715   73.301   1.7623 8.752472 2.796597 
1 1 1   12   34   10 o   30.446   1.6205   9.3138   0.6973   9.5478   1.3793   9.0747   1.4100   30.836   2.2365   30.056   2.3457 0.7798100 3.241026 
1 1 1   12   34   11 o   11.841   2.9670   1.2215   0.6275   1.5206   1.2534   0.9216   1.2564   12.602   4.2207   11.081   4.1711 1.521466 5.933965 
1 1 1   12   34   12 o   66.919   1.1842   44.879   1.1169   44.461   2.1258   45.343   2.3531   66.598   1.5960   67.239   1.7498 -0.6406555 2.368363 
1 1 1   12   34   13 o   16.586   3.1876   2.8998   0.7734   2.4392   1.5514   3.3577   1.5421   15.375   4.6504   17.798   4.3608 -2.422200 6.375162 
1 1 1   12   34   14 o   36.576   1.4973   13.424   0.7664   13.185   1.4070   13.710   1.6835   36.234   1.9415   36.919   2.2800 -0.6849098 2.994622 
1 1 1   12   34   15 o   29.938   2.0707   8.9868   0.8700   7.4957   1.6036   10.755   1.9016   27.242   2.9433   32.635   2.9134 -5.392946 4.141343 
1 1 1   12   34   16 o   27.534   2.3503   7.7640   0.8970   8.4357   1.6650   6.9796   1.9446   28.887   2.8820   26.182   3.7136 2.704584 4.700692 
1 1 1   12   34   17 o   24.249   2.0908   5.9599   0.7157   6.4113   1.4408   5.5142   1.4223   25.172   2.8619   23.326   3.0488 1.845676 4.181572 
1 1 1   12   34   18 o   8.2696   2.5993  -0.6712   0.6412  -1.6067   1.3793   0.1413   1.1981   7.3819   3.4926   9.1573   3.8505 -1.775393 5.198541 
1 1 1   12   34   19 o   24.771   2.6724   6.6530   0.8589   8.6292   1.6374   4.4728   1.8063   29.162   2.8074   20.380   4.5482 8.781414 5.344867 
1 1 1   12   34   20 o   23.774   2.7783   5.9746   0.8924   6.4604   1.6558   5.4067   1.9354   25.126   3.2950   22.422   4.4742 2.704329 5.556582 
1 1 1   12   34   21 o   41.539   1.4414   17.537   0.8374   19.022   1.5974   15.901   1.7603   43.437   1.8388   39.641   2.2203 3.796539 2.882822 
1 1 1   12   34   22 o   25.795   3.0457   7.2874   1.0446   9.1576   2.0152   5.2746   2.1688   29.788   3.3826   21.802   5.0660 7.985538 6.091487 
1 1 1   12   34   23 o   31.753   2.3679   10.423   1.0629   10.002   2.1105   10.850   2.1412   31.093   3.3938   32.413   3.3030 -1.319658 4.735766 
1 1 1   12   34   24 o   33.871   2.2539   11.828   1.0710   9.6706   2.0152   14.276   2.2856   30.544   3.2989   37.198   3.0722 -6.653574 4.507843 
1 1 1   12   34   25 o   16.451   3.2533   2.7029   0.9663  -0.1382   2.0275   5.2900   1.8463   10.996   4.8216   21.905   4.3691 -10.90827 6.506665 
1 1 1   12   34   26 o   23.880   3.2154   6.3955   1.0538   9.7444   2.2671   3.4867   1.9692   30.315   3.7393   17.446   5.2319 12.86917 6.430789 
1 1 1   12   34   27 o   17.819   3.7579   3.6136   1.0450   5.1978   2.2886   2.2825   1.9231   20.974   5.4188   14.664   5.2079 6.310575 7.515702 
1 1 1   12   34   28 o   16.943   3.5168   3.3346   0.8984   3.4560   1.7756   3.2102   1.8186   17.248   4.9105   16.638   5.0357 0.6098938 7.033550 
1 1 1   12   34   29 o   13.054   3.8704   0.8953   1.2432   1.9814   2.3808  -0.2918   2.6020   14.337   5.6515   11.771   5.2897 2.566268 7.740805 
1 1 1   12   34   30 o   12.537   3.7848   0.7107   1.2211   1.6404   2.2272  -0.4178   2.7034   13.404   5.4003   11.671   5.3042 1.733468 7.569533 
1 1 1   12   34   31 o   25.468   3.5353   7.8672   1.1449   8.4511   1.8801   6.9581   2.9276   27.977   3.3600   22.958   6.2213 5.018784 7.070691 
1 1 1   12   34   32 o   34.342   2.0310   12.557   0.9852   11.649   1.9108   13.523   2.0337   33.048   2.8909   35.636   2.8534 -2.587769 4.061904 
1 1 1   12   35    0 o   59.544   2.1072   35.514   1.7685   38.719   3.7755   32.689   3.3270   62.056   3.0420   57.032   2.9168 5.024403 4.214408 
1 1 1   12   35    1 o  111.598   2.4743  123.914   3.8483  142.077   8.8320  109.888   6.8198  118.703   3.7202  104.493   3.2633 14.20925 4.948644 
1 1 1   12   35    2 o   69.197   2.7978   46.862   2.6170   57.465   6.6847   40.040   4.3008   75.344   4.4361   63.049   3.4107 12.29523 5.595670 
1 1 1   12   35    3 o   17.836   4.1255   3.0059   1.2292   3.9690   2.0214   1.5114   3.1365   19.408   5.1294   16.264   6.4628 3.143686 8.250972 
1 1 1   12   35    4 o   18.456   2.6772   4.4497   0.4624   5.4006   0.6052   1.3701   1.9599   23.226   1.3028   13.687   5.1934 9.538465 5.354324 
1 1 1   12   35    5 f   63.259   2.1322   45.029   1.3372   51.219   1.9108   30.597   4.4544   71.523   1.3358   54.996   4.0497 16.52636 4.264347 
1 1 1   12   35    6 o   90.898   1.8354   85.317   1.9735   90.010   3.0013   76.305   5.7631   94.787   1.5832   87.008   3.3118 7.779243 3.670766 
1 1 1   12   35    7 o   22.933   1.6447   5.2525   0.5269   5.5941   1.1796   4.9766   0.9523   23.596   2.4997   22.270   2.1381 1.326279 3.289356 
1 1 1   12   35    8 o  104.206   1.4894  108.452   2.1785  116.527   4.7800  101.689   4.0028  107.732   2.2185  100.679   1.9879 7.052803 2.978826 
1 1 1   12   35    9 o   26.082   1.7097   6.7637   0.6182   6.2208   1.0844   7.4834   1.4377   24.890   2.1784   27.273   2.6357 -2.383217 3.419426 
1 1 1   12   35   10 o   30.579   1.6083   9.2516   0.6858   11.578   1.5667   7.4404   1.2196   33.944   2.3078   27.214   2.2407 6.729576 3.216659 
1 1 1   12   35   11 o   55.371   1.3467   30.802   1.0522   29.838   2.1627   31.715   2.0490   54.518   1.9835   56.224   1.8222 -1.705688 2.693436 
1 1 1   12   35   12 o   36.611   1.5104   13.419   0.7792   12.309   1.4623   14.684   1.6681   35.002   2.0889   38.221   2.1822 -3.219051 3.020811 
1 1 1   12   35   13 o   23.206   2.3091   5.3576   0.7451   6.4604   1.7357   4.5281   1.3056   25.248   3.4373   21.165   3.0844 4.082848 4.618280 
1 1 1   12   35   14 o   24.778   2.0913   6.3210   0.7125   4.7493   1.4469   7.8459   1.4039   21.650   3.3416   27.906   2.5154 -6.255926 4.182504 
1 1 1   12   35   15 o   26.410   1.9945   6.9828   0.7184   7.4834   1.7357   6.6294   1.2257   27.170   3.1941   25.649   2.3894 1.520800 3.988910 
1 1 1   12   35   16 o   77.860   1.5052   61.130   1.6527   66.561   3.3116   55.720   3.2993   81.340   2.0357   74.380   2.2179 6.960045 3.010488 
1 1 1   12   35   17 o   45.012   1.5538   20.468   0.9760   20.957   1.8002   19.888   2.1320   45.635   1.9724   44.389   2.4015 1.246414 3.107637 
1 1 1   12   35   18 o   25.998   2.6087   7.2061   0.8859   4.4298   1.7111   10.187   1.8371   20.326   4.3369   31.669   2.9004 -11.34270 5.217389 
1 1 1   12   35   19 o   47.558   1.7475   22.673   1.1581   20.555   2.0582   25.399   2.6481   45.088   2.2824   50.027   2.6467 -4.938267 3.494901 
1 1 1   12   35   20 o   44.604   1.8017   20.238   1.1144   20.530   2.0122   19.876   2.4975   45.044   2.2336   44.164   2.8276 0.8794289 3.603311 
1 1 1   12   35   21 o   37.215   1.8694   14.459   0.9356   16.392   1.6712   11.999   2.1258   40.247   2.0762   34.183   3.1094 6.063408 3.738858 
1 1 1   12   35   22 o   20.705   3.1715   4.8440   0.9602   2.1228   2.0152   7.3206   1.8340   14.814   5.3242   26.596   3.4478 -11.78273 6.343089 
1 1 1   12   35   23 o   50.131   1.8461   25.716   1.3071   27.150   2.6112   24.278   2.6173   51.565   2.5320   48.697   2.6874 2.867451 3.692255 
1 1 1   12   35   24 o   15.765   3.6275   2.4791   0.9328   1.1981   1.5790   4.3284   2.2794   12.113   4.6423   19.417   5.5752 -7.303932 7.254936 
1 1 1   12   35   25 o   42.682   2.0885   18.854   1.2586   17.747   2.4115   20.063   2.6327   41.394   2.9129   43.969   2.9938 -2.575771 4.177059 
1 1 1   12   35   26 o   18.567   3.8876   3.9872   1.1681   5.7600   2.3286   2.2026   2.3439   22.178   5.3118   14.956   5.6780 7.222685 7.775277 
1 1 1   12   35   27 o   17.945   3.9033   3.5723   1.1396   1.7142   2.0429   5.9167   2.5774   13.693   5.2718   22.198   5.7578 -8.505099 7.806697 
1 1 1   12   35   28 f   12.004   3.8666   0.0580   1.0669  -0.2150   1.4684   0.7834   3.9014   9.1384   4.0471   14.870   6.5896 -5.731331 7.733173 
1 1 1   12   35   29 o   25.834   3.5297   7.7070   1.2508   4.4452   2.1873   12.064   2.9215   18.971   5.4659   32.697   4.4675 -13.72582 7.059361 
1 1 1   12   35   30 o   27.043   3.7865   9.1274   1.3766   11.047   2.5068   6.7891   3.0536   31.570   3.9701   22.516   6.4489 9.054409 7.573021 
1 1 1   12   35   31 o   11.731   3.7705   0.0325   1.1389   0.6144   1.5606  -1.5391   4.2148   10.496   4.4030   12.967   6.1222 -2.471596 7.541091 
1 1 1   12   35   32 o   11.842   3.4637   1.0982   0.9393   1.4285   2.0429   0.8172   1.7388   12.567   5.1304   11.117   4.6548 1.450632 6.927342 
1 1 1   12   36    0 o   63.912   2.4882   40.898   2.2284   49.969   4.8845   33.288   4.0980   70.388   3.4697   57.436   3.5675 12.95160 4.976487 
1 1 1   12   36    1 o  104.292   2.7459  108.776   3.9854  121.553   9.1576   98.931   7.0564  109.569   4.1789   99.015   3.5633 10.55346 5.491863 
1 1 1   12   36    2 o   70.096   2.4173   49.417   2.3820   51.634   5.1487   47.508   4.4329   71.523   3.5993   68.669   3.2277 2.854630 4.834583 
1 1 1   12   36    3 o   19.503   4.3559   3.6083   1.4257   1.5391   2.7156   5.8952   3.0013   15.478   6.0535   23.527   6.2650 -8.049073 8.711796 
1 1 1   12   36    4 o   76.770   2.4089   59.466   2.6132   62.921   5.2808   56.082   5.1732   78.990   3.3427   74.550   3.4696 4.439903 4.817867 
1 1 1   12   36    5 o   76.674   1.4427   61.597   1.3840   69.188   2.2579   49.576   3.5758   83.118   1.3583   70.230   2.5458 12.88814 2.885450 
1 1 1   12   36    6 o   74.468   1.7951   57.828   1.5166   61.486   2.2518   50.282   4.6449   78.345   1.4371   70.591   3.2900 7.754463 3.590158 
1 1 1   12   36    7 o   62.789   1.8457   41.637   1.2832   44.903   1.8893   34.723   3.9997   66.951   1.4109   58.627   3.4112 8.324608 3.691469 
1 1 1   12   36    8 o   45.077   1.3774   20.288   0.8598   21.249   1.9784   19.550   1.5206   45.999   2.1505   44.155   1.7219 1.843441 2.754898 
1 1 1   12   36    9 o   40.133   1.4023   16.182   0.7919   15.928   1.6712   16.411   1.5053   39.825   2.0982   40.442   1.8611 -0.6169434 2.804604 
1 1 1   12   36   10 o   53.439   1.3138   28.622   0.9908   31.589   2.0613   25.875   1.9077   56.104   1.8370   50.773   1.8787 5.331139 2.627558 
1 1 1   12   36   11 o   32.529   1.6462   10.529   0.7497   12.420   1.6835   9.0102   1.3517   35.128   2.3962   29.931   2.2580 5.197470 3.292451 
1 1 1   12   36   12 o   59.352   1.3837   35.362   1.1606   37.512   2.3777   33.313   2.2671   61.115   1.9453   57.590   1.9684 3.525322 2.767417 
1 1 1   12   36   13 o   70.572   1.3139   50.000   1.3094   49.490   2.5313   50.547   2.7126   70.208   1.8027   70.936   1.9120 -0.7279205 2.627831 
1 1 1   12   36   14 o   82.894   1.4928   69.192   1.7471   67.258   3.5758   71.040   3.4161   81.742   2.1872   84.046   2.0322 -2.304207 2.985649 
1 1 1   12   36   15 o   61.859   1.4270   38.786   1.2269   41.595   2.2794   35.512   2.6573   64.345   1.7713   59.373   2.2378 4.972275 2.853959 
1 1 1   12   36   16 o   31.736   1.8166   10.027   0.8024   7.7445   1.4285   12.952   1.8309   27.677   2.5807   35.795   2.5575 -8.118099 3.633287 
1 1 1   12   36   17 o   10.696   3.1778  -0.4930   0.9112   1.1796   1.4715  -3.2133   2.3931   12.080   4.5205   9.3118   4.4676 2.767760 6.355622 
1 1 1   12   36   18 o   26.115   3.0428   7.6246   1.0222   10.519   1.9507   4.4390   2.1473   32.118   3.0368   20.111   5.2737 12.00688 6.085562 
1 1 1   12   36   19 o   41.389   1.8700   17.440   1.0911   18.076   2.1166   16.764   2.2518   42.202   2.5077   40.575   2.7748 1.626949 3.740089 
1 1 1   12   36   20 o   13.285   3.9547   0.5638   1.1993   1.2196   1.8401  -0.6636   3.4437   12.804   4.9881   13.765   6.1382 -0.9613132 7.909361 
1 1 1   12   36   21 o   15.629   3.4949   2.5161   0.8359   1.8555   1.3978   3.4990   2.0797   13.456   4.4572   17.803   5.3844 -4.347029 6.989872 
1 1 1   12   36   22 o   24.747   2.2043   6.3316   0.7680   7.0748   1.5483   5.6003   1.5237   26.231   2.9513   23.264   3.2749 2.966885 4.408512 
1 1 1   12   36   23 o   14.416   3.5675   1.8536   0.9844   3.0597   1.6620   0.1014   2.4146   16.587   4.7598   12.245   5.3153 4.342094 7.134983 
1 1 1   12   36   24 o   14.218   3.4732   2.0326   0.8822   1.1520   1.8248   2.8570   1.7080   12.450   4.9350   15.986   4.8885 -3.536863 6.946354 
1 1 1   12   36   25 o   18.981   3.7388   4.2067   1.0499   4.7616   2.0459   3.6219   2.1565   20.299   5.0533   17.664   5.5117 2.634773 7.477560 
1 1 1   12   36   26 o   15.607   4.4398   2.0975   1.4408   2.2856   2.3071   1.7848   3.8369   15.065   5.6558   16.150   6.8454 -1.084045 8.879625 
1 1 1   12   36   27 o   22.333   3.9444   6.0411   1.2384   5.8829   2.3286   6.2208   2.6450   22.191   5.3099   22.476   5.8341 -0.2857132 7.888727 
1 1 1   12   36   28 o   35.724   2.4720   13.728   1.1687   13.793   1.9507   13.630   2.9153   36.343   2.6837   35.105   4.1523 1.237850 4.944062 
1 1 1   12   36   29 o   20.623   3.9152   5.2948   1.2276   2.9368   2.2426   8.1469   2.7126   15.626   5.6165   25.620   5.4562 -9.994038 7.830406 
1 1 1   12   36   30 o   13.945   4.1067   1.6606   1.3091   0.8079   2.2794   2.8109   3.0751   12.186   5.2242   15.704   6.3379 -3.518343 8.213480 
1 1 1   12   36   31 o   14.721   3.8123   2.4399   0.9280   1.7848   1.4039   3.7171   2.7371   12.639   4.4537   16.803   6.1885 -4.164334 7.624524 
1 1 1   12   37    0 o   82.809   2.3247   69.377   2.7095   77.344   5.4313   61.446   5.4067   87.607   3.0998   78.012   3.4653 9.595665 4.649431 
1 1 1   12   37    1 o   39.662   2.7845   15.819   1.5512   13.440   2.8631   18.632   3.3853   36.432   3.9294   42.892   3.9463 -6.460896 5.568998 
1 1 1   12   37    2 o   86.620   2.4132   75.709   2.9427   87.171   6.1348   65.142   5.6555   92.944   3.3003   80.296   3.5217 12.64801 4.826405 
1 1 1   12   37    3 o   70.689   2.1747   50.457   2.1642   52.043   4.1533   48.731   4.5189   71.884   2.8889   69.493   3.2513 2.390457 4.349361 
1 1 1   12   37    4 o   41.871   2.5269   17.733   1.4941   19.148   3.0382   16.365   2.9399   43.525   3.4902   40.217   3.6550 3.308102 5.053779 
1 1 1   12   37    5 o  111.887   2.0671  130.762   2.5478  138.099   3.7110  114.693   8.1285  117.382   1.5807  106.392   3.8201 10.99007 4.134199 
1 1 1   12   37    6 o   66.256   1.6297   45.358   1.2778   47.905   1.9446   40.477   3.7263   69.149   1.4061   63.363   2.9404 5.785469 3.259342 
1 1 1   12   37    7 o   15.829   3.3103   2.3902   0.6592   2.8355   0.8509   0.8602   2.9245   16.785   2.5348   14.873   6.1162 1.911843 6.620647 
1 1 1   12   37    8 o   21.600   3.6587   5.2421   0.7882   5.8307   1.0168   3.2133   3.5051   24.090   2.1105   19.109   7.0065 4.980568 7.317485 
1 1 1   12   37    9 o   24.759   1.8130   6.1571   0.6163   6.3068   1.4438   6.0457   1.0752   24.996   2.8881   24.522   2.1923 0.4745884 3.625937 
1 1 1   12   37   10 o   35.971   1.5022   13.072   0.7400   12.546   1.7080   13.474   1.3056   35.303   2.4191   36.640   1.7816 -1.337719 3.004407 
1 1 1   12   37   11 o   14.393   2.9010   2.0703   0.6484   3.2440   1.4131   1.0752   1.1981   17.496   4.1048   11.289   4.1005 6.206845 5.801993 
1 1 1   12   37   12 o   55.189   1.3906   30.630   1.0844   32.023   2.1658   29.233   2.1719   56.453   1.9182   53.925   2.0138 2.527924 2.781198 
1 1 1   12   37   13 o  111.108   1.6377  124.334   2.5723  128.330   5.2593  120.508   5.0350  112.849   2.3302  109.366   2.3019 3.482872 3.275463 
1 1 1   12   37   14 o   11.358   3.5163  -0.5101   1.0810   0.4147   1.8125  -1.8770   2.6788   11.527   4.7847   11.190   5.1541 0.3373251 7.032648 
1 1 1   12   37   15 o   12.687   3.4407   0.4659   0.9871   2.1719   1.5268  -2.6542   2.7924   14.564   4.6513   10.809   5.0714 3.754704 6.881413 
1 1 1   12   37   16 o   27.503   2.5641   8.5424   0.8430   11.213   1.4899   5.0627   1.9415   33.327   2.2353   21.679   4.6154 11.64830 5.128207 
1 1 1   12   37   17 o   28.171   2.3088   8.0976   0.9164   7.6861   1.7234   8.5647   1.9569   27.433   3.1411   28.909   3.3845 -1.476870 4.617520 
1 1 1   12   37   18 f   21.661   3.1092   5.0598   0.9196   5.6310   1.9077   4.5281   1.7756   22.892   4.3245   20.430   4.4684 2.461880 6.218326 
1 1 1   12   37   19 o   14.621   3.7381   1.9997   0.9916   1.5452   1.8493   2.5252   2.1381   13.451   5.0610   15.792   5.5029 -2.341131 7.476288 
1 1 1   12   37   20 o   33.553   2.1989   11.562   1.0403   11.339   1.9814   11.809   2.1903   33.250   2.9796   33.857   3.2347 -0.6067581 4.397881 
1 1 1   12   37   21 o   28.861   2.3424   8.5341   0.9444   7.6155   1.6896   9.6983   2.1412   27.177   3.1085   30.545   3.5050 -3.367474 4.684831 
1 1 1   12   37   22 o   25.892   2.7348   6.7434   0.9446   5.4589   1.5114   8.8842   2.5190   22.930   3.2957   28.854   4.3651 -5.924316 5.469520 
1 1 1   12   37   23 o   14.702   3.1631   2.2227   0.8027   3.6587   1.5421   0.6636   1.6742   18.130   4.3103   11.274   4.6305 6.856304 6.326135 
1 1 1   12   37   24 f   22.297   3.5581   5.6936   1.0970   6.6417   2.2917   4.8230   2.1043   24.178   4.9102   20.416   5.1506 3.761942 7.116119 
1 1 1   12   37   25 o   37.188   2.3573   14.555   1.2381   14.291   2.3931   14.838   2.5651   36.889   3.2436   37.487   3.4213 -0.5984116 4.714521 
1 1 1   12   37   26 o   27.736   2.7222   8.2128   1.0552   9.4464   2.3900   7.2376   1.8893   29.469   4.0552   26.003   3.6329 3.466328 5.444452 
1 1 1   12   37   27 o   15.395   4.1423   2.5607   1.2394   2.5620   2.2610   2.5590   2.7433   15.219   5.6216   15.570   6.0853 -0.3509922 8.284553 
1 1 1   12   37   28 o   15.156   3.5972   2.6216   0.9751   3.5482   1.6681   1.3179   2.3470   17.225   4.7087   13.087   5.4394 4.138045 7.194365 
1 1 1   12   37   29 o   13.275   3.6201   1.0634   1.0960  -1.2780   2.1135   3.5850   2.2764   9.5940   4.4795   16.955   5.6880 -7.361279 7.240127 
1 1 1   12   37   30 o   13.876   4.0207   1.4929   1.3528   2.9153   2.3316  -0.4731   3.2225   15.434   5.7072   12.317   5.6649 3.117003 8.041369 
1 1 1   12   37   31 o   15.279   3.6821   2.6969   1.1017   4.4913   1.9968   0.4884   2.4576   18.702   5.1693   11.856   5.2450 6.846405 7.364212 
1 1 1   12   38    0 o   52.618   2.3638   28.015   1.7501   32.062   3.5850   24.155   3.4191   56.362   3.1803   48.874   3.4979 7.488522 4.727599 
1 1 1   12   38    1 o   52.957   2.3973   26.972   1.6913   21.621   2.6941   35.998   4.5435   46.316   2.9084   59.597   3.8118 -13.28068 4.794675 
1 1 1   12   38    2 o   39.451   2.6393   15.538   1.3890   14.617   2.2825   16.970   3.5482   38.070   2.9977   40.832   4.3448 -2.761497 5.278636 
1 1 1   12   38    3 o   26.895   3.7230   8.1013   1.2865   10.101   2.1780   5.2163   3.1427   31.601   3.4462   22.189   6.6004 9.411821 7.445910 
1 1 1   12   38    4 f   70.787   2.2159   51.491   2.1464   57.987   3.9352   43.696   4.7217   75.895   2.5926   65.680   3.5944 10.21448 4.431855 
1 1 1   12   38    5 o   48.541   2.0685   23.938   0.8651   24.075   1.1182   23.467   3.8216   49.033   1.1403   48.048   3.9768 0.9853363 4.137065 
1 1 1   12   38    6 o   56.847   2.0262   32.109   1.1461   31.552   1.5514   33.681   4.3868   56.113   1.3824   57.580   3.8093 -1.467178 4.052377 
1 1 1   12   38    7 o   14.892   3.4225   1.8885   0.7079   2.5989   0.8940  -0.8141   3.4007   15.795   2.9396   13.988   6.1816 1.806631 6.844914 
1 1 1   12   38    8 o   16.445   3.2357   2.7483   0.7259   3.2072   1.0291   1.6497   2.4637   17.824   2.8869   15.065   5.7917 2.758643 6.471308 
1 1 1   12   38    9 o   36.136   2.7010   11.980   0.9704   10.595   1.2810   16.306   4.0028   32.477   1.9722   39.796   5.0292 -7.319180 5.402084 
1 1 1   12   38   10 o   42.576   1.5475   18.241   0.9316   18.613   1.8586   17.867   1.8678   43.015   2.1603   42.137   2.2163 0.8779449 3.095004 
1 1 1   12   38   11 o   34.872   1.5696   12.226   0.7730   11.400   1.4899   13.117   1.6067   33.650   2.2138   36.095   2.2256 -2.444263 3.139171 
1 1 1   12   38   12 o   15.040   2.9949   2.3652   0.6983   3.2287   1.3117   1.3824   1.4930   17.446   3.8620   12.634   4.5785 4.812494 5.989827 
1 1 1   12   38   13 o   37.162   1.7490   14.221   0.8875   18.850   1.8094   9.7659   1.7418   43.267   2.0910   31.057   2.8042 12.20920 3.497963 
1 1 1   12   38   14 o   73.982   1.5359   55.119   1.6048   52.457   3.0843   58.005   3.3454   72.133   2.1379   75.831   2.2058 -3.698738 3.071865 
1 1 1   12   38   15 f   20.745   2.7917   4.5569   0.7698   4.7862   1.3363   4.2455   1.8155   21.677   3.0823   19.813   4.6554 1.863998 5.583302 
1 1 1   12   38   16 o   18.018   3.2666   3.5046   0.8353   3.0106   1.5606   4.0735   1.7971   16.690   4.5509   19.346   4.6873 -2.655407 6.533158 
1 1 1   12   38   17 o   24.027   2.8697   6.4877   0.8946   3.2379   1.8063   9.6768   1.7725   17.253   4.9661   30.801   2.8774 -13.54830 5.739470 
1 1 1   12   38   18 o   15.621   3.5161   2.5254   0.9061   3.5389   1.8371   1.5391   1.7879   17.913   4.9612   13.330   4.9839 4.583149 7.032264 
1 1 1   12   38   19 o   19.278   3.3932   4.1229   0.9226   3.7386   1.9538   4.4667   1.7480   18.351   5.1275   20.206   4.4457 -1.854633 6.786384 
1 1 1   12   38   20 o   44.311   1.6893   20.291   1.0328   17.059   2.2026   23.144   1.9446   40.829   2.6974   47.792   2.0344 -6.963856 3.378569 
1 1 1   12   38   21 o   27.556   2.3796   7.7710   0.9142   9.6584   2.0951   6.3099   1.6220   30.454   3.4398   24.657   3.2891 5.796844 4.759213 
1 1 1   12   38   22 o   11.485   3.6205  -0.4327   1.1036   0.5315   1.6220  -2.4852   3.4529   10.926   4.5303   12.045   5.6488 -1.118377 7.241037 
1 1 1   12   38   23 o   15.550   3.8171   2.5966   1.0337   2.1012   2.0644   3.0935   2.0705   14.539   5.3714   16.562   5.4248 -2.023229 7.634132 
1 1 1   12   38   24 o   21.087   3.4062   5.1322   0.9784   4.7370   2.2579   5.4344   1.7265   19.995   5.4839   22.179   4.0418 -2.184359 6.812501 
1 1 1   12   38   25 o   17.050   4.0190   3.3533   1.1089   3.1764   1.8831   3.6065   2.6972   16.561   5.1470   17.539   6.1739 -0.9784374 8.037994 
1 1 1   12   38   26 o   12.806   4.1140  -0.2322   1.4405  -1.1182   2.2671   1.3117   3.9506   10.238   4.7255   15.373   6.7356 -5.135382 8.227939 
1 1 1   12   38   27 o   30.986   2.3910   10.320   1.0444   10.439   2.1934   10.211   1.9937   31.058   3.5311   30.914   3.2247 0.1445923 4.781968 
1 1 1   12   38   28 o   25.668   3.3687   7.7459   1.1771   8.1377   2.4238   7.3759   2.2886   26.293   4.7863   25.043   4.7417 1.249561 6.737364 
1 1 1   12   38   29 f   25.367   3.8094   8.2663   1.3427   10.316   2.4914   5.8706   2.9123   30.158   4.1306   20.577   6.4019 9.581011 7.618783 
1 1 1   12   38   30 o   21.636   3.8759   5.9894   1.1405   5.7723   1.8647   6.3314   2.9368   22.072   4.3799   21.200   6.3957 0.8716908 7.751706 
1 1 1   12   39    0 o   42.637   2.8920   18.638   1.6617   19.308   2.8600   17.710   3.9659   43.691   3.2730   41.582   4.7688 2.109386 5.783960 
1 1 1   12   39    1 o   63.428   2.3415   40.682   2.0991   38.925   4.0950   42.529   4.3069   62.026   3.3010   64.829   3.3218 -2.802700 4.683035 
1 1 1   12   39    2 o   47.606   2.7820   23.169   1.8584   25.617   3.6372   20.610   3.8001   50.253   3.6189   44.959   4.2262 5.294144 5.563908 
1 1 1   12   39    3 o   35.730   3.2990   13.143   1.6544   14.540   3.2440   11.689   3.3761   37.742   4.2976   33.718   5.0064 4.023701 6.597997 
1 1 1   12   39    4 o   37.755   3.3254   14.824   1.7368   17.655   3.3853   11.843   3.5666   41.628   4.0662   33.883   5.2631 7.744686 6.650877 
1 1 1   12   39    5 o   30.123   3.2997   9.1879   0.8016   8.9794   1.0199   9.9533   3.7448   29.916   1.7046   30.330   6.3754 -0.4134426 6.599305 
1 1 1   12   39    6 o   32.169   3.1161   10.900   0.7721   11.025   0.9800   10.432   3.6403   33.163   1.4775   31.175   6.0545 1.987597 6.232198 
1 1 1   12   39    7 o   14.649   3.5538   1.6486   0.6912   0.8817   0.9370   3.8062   2.6358   10.121   3.6311   19.177   6.1101 -9.055719 7.107596 
1 1 1   12   39    8 o   11.992   3.7946  -0.5558   1.1396  -0.5714   1.7234  -0.5253   3.3638   9.8370   4.3669   14.148   6.2069 -4.310774 7.589159 
1 1 1   12   39    9 o   38.217   2.9570   15.867   1.0596   16.850   1.4408   13.136   4.0059   40.961   1.7587   35.473   5.6464 5.488598 5.913955 
1 1 1   12   39   10 o   14.627   4.0805   1.4014   0.9181   1.1766   1.2196   2.0859   3.7140   11.571   4.1436   17.683   7.0308 -6.111874 8.160946 
1 1 1   12   39   11 o   11.532   3.6121  -0.5660   1.1307  -0.0184   1.8862  -1.3855   2.8232   11.064   4.7481   12.000   5.4446 -0.9357605 7.224128 
1 1 1   12   39   12 o   76.752   1.3810   59.308   1.4984   61.151   2.9921   57.459   3.0013   77.956   1.9191   75.549   1.9864 2.407013 2.761993 
1 1 1   12   39   13 o   26.671   2.1982   7.1913   0.8232   8.0548   1.8125   6.4727   1.5084   28.110   3.2239   25.232   2.9889 2.877644 4.396302 
1 1 1   12   39   14 o   35.797   1.6588   12.949   0.8376   12.730   1.6005   13.188   1.7572   35.496   2.2545   36.098   2.4339 -0.6019058 3.317602 
1 1 1   12   39   15 o   13.841   3.3929   1.8584   0.8108   1.9077   1.5360   1.8033   1.7172   13.835   4.6724   13.846   4.9210 -0.1096249E-01 6.785799 
1 1 1   12   39   16 f   14.332   3.5513   1.9217   0.8989   1.1796   1.6650   2.7924   1.9538   12.404   4.7632   16.260   5.2686 -3.856699 7.102568 
1 1 1   12   39   17 o   13.110   3.4820   1.4527   0.8794   1.1889   1.8340   1.6957   1.6896   12.730   4.9755   13.491   4.8725 -0.7616949 6.963972 
1 1 1   12   39   18 o   41.740   1.8790   18.003   1.0881   21.599   2.1504   14.319   2.2026   46.111   2.3318   37.369   2.9471 8.741276 3.758003 
1 1 1   12   39   19 o   20.667   3.4390   4.7841   0.9890   5.2808   1.8708   4.2271   2.0982   21.967   4.4136   19.367   5.2751 2.599663 6.877982 
1 1 1   12   39   20 o   12.162   3.8459  -0.4630   1.3031  -0.2181   2.1965  -0.8202   3.2041   11.361   4.9997   12.963   5.8453 -1.602680 7.691844 
1 1 1   12   39   21 o   28.044   2.3670   8.1187   0.9248   9.1976   2.1197   7.2837   1.6404   29.593   3.5814   26.495   3.0957 3.097414 4.733934 
1 1 1   12   39   22 o   25.528   2.8152   7.1799   0.9480   4.4575   1.8125   10.165   1.9876   19.852   4.6430   31.203   3.1849 -11.35035 5.630404 
1 1 1   12   39   23 o   18.776   3.7126   4.1266   1.0218   4.1841   1.9200   4.0612   2.1842   18.994   4.9896   18.558   5.4990 0.4358311 7.425272 
1 1 1   12   39   24 o   22.321   3.8959   6.0472   1.2692   7.8336   2.3900   4.0243   2.7064   26.290   4.7166   18.353   6.2021 7.937042 7.791839 
1 1 1   12   39   25 o   19.461   3.5859   4.5082   0.9953   4.5343   1.8862   4.4790   2.1074   19.646   4.8284   19.277   5.3028 0.3690777 7.171728 
1 1 1   12   39   26 o   20.768   3.9075   5.3142   1.1682   4.6725   2.2241   6.0242   2.4607   19.461   5.4815   22.074   5.5702 -2.612816 7.814941 
1 1 1   12   39   27 o   34.879   2.4571   13.573   1.1257   15.554   1.9753   10.949   2.6173   38.554   2.5617   31.205   4.1938 7.348370 4.914275 
1 1 1   12   39   28 o   33.145   2.6038   12.020   1.2094   13.818   2.7003   10.562   2.1903   35.240   3.8312   31.050   3.5271 4.190372 5.207571 
1 1 1   12   39   29 o   21.977   3.5726   5.7739   1.1577   9.8027   2.7433   2.8324   2.0029   28.774   4.7669   15.180   5.3226 13.59411 7.145152 
1 1 1   12   40    0 o   19.077   4.5334   3.5544   1.3759   3.2778   2.2364   3.9967   3.5758   17.834   5.6224   20.321   7.1130 -2.486851 9.066791 
1 1 1   12   40    1 o   32.819   3.6052   11.196   1.6087   14.500   3.4959   8.3804   2.9798   37.616   4.6469   28.023   5.5132 9.593096 7.210383 
1 1 1   12   40    2 o   29.555   4.2355   9.3968   1.7321   11.588   3.4038   7.1270   3.5267   33.546   5.0733   25.565   6.7838 7.981207 8.471020 
1 1 1   12   40    3 o   26.637   4.2589   7.7123   1.5749   6.2792   3.1949   9.1054   3.1058   24.052   6.4908   29.222   5.5156 -5.170441 8.517811 
1 1 1   12   40    4 o   24.469   4.6304   6.5407   1.6462   7.4281   3.0781   5.5204   3.5389   26.199   6.0006   22.739   7.0537 3.460075 9.260781 
1 1 1   12   40    5 o   37.736   3.7457   16.300   1.6613   20.751   2.8355   10.002   4.0120   45.271   3.1317   30.201   6.8053 15.07012 7.491324 
1 1 1   12   40    6 o   30.623   3.6110   9.7373   0.7821   9.6553   0.9615   10.095   4.1902   31.023   1.5497   30.223   7.0539 0.7995529 7.222095 
1 1 1   12   40    7 o   14.406   3.8803   1.4748   0.7566   1.4838   0.9554   1.4408   3.6372   12.027   3.6518   16.784   6.8477 -4.757276 7.760600 
1 1 1   12   40    8 f   64.226   2.1135   39.416   1.3731   36.726   1.8463   47.223   5.3576   60.499   1.5259   67.953   3.9421 -7.454121 4.227098 
1 1 1   12   40    9 o   23.561   3.9544   6.1727   0.9118   6.6109   1.1766   4.6633   4.0520   25.608   2.2972   21.514   7.5678 4.094074 7.908810 
1 1 1   12   40   10 o   42.719   2.7557   20.239   1.1330   22.048   1.5729   15.578   4.0520   46.845   1.6788   38.594   5.2495 8.251659 5.511438 
1 1 1   12   40   11 o   30.592   3.5480   8.7020   0.9710   7.5602   1.2472   12.715   4.3837   27.366   2.2788   33.817   6.7202 -6.450787 7.096090 
1 1 1   12   40   12 o   53.244   1.5341   28.746   1.1422   30.410   2.1504   26.862   2.4361   54.940   1.9570   51.549   2.3629 3.391876 3.068113 
1 1 1   12   40   13 o   20.006   2.8059   4.3570   0.7659   5.6340   1.4561   2.9399   1.6159   23.493   3.0991   16.518   4.6785 6.974117 5.611866 
1 1 1   12   40   14 o   50.736   1.7283   26.099   1.2385   26.161   2.5528   26.041   2.4054   50.774   2.5139   50.698   2.3723 0.7589340E-01 3.456515 
1 1 1   12   40   15 o   12.950   3.4562   1.2847   0.8815   0.5345   1.6620   2.1320   1.8770   11.187   4.6073   14.712   5.1531 -3.524836 6.912396 
1 1 1   12   40   16 o   14.918   3.7357   1.4509   1.1548   3.4130   1.7603  -2.2917   3.3577   17.606   4.8478   12.229   5.6852 5.376571 7.471455 
1 1 1   12   40   17 o   47.845   1.5936   23.155   1.0745   21.427   2.0183   25.123   2.2979   45.961   2.1957   49.730   2.3103 -3.768307 3.187257 
1 1 1   12   40   18 o   19.855   3.1671   4.4008   0.8928   5.6340   1.6527   2.9522   1.9415   23.263   3.5523   16.447   5.2443 6.815872 6.334188 
1 1 1   12   40   19 o   13.073   3.4674   1.3899   0.9039   2.1811   1.6865   0.4762   1.9476   14.460   4.8960   11.686   4.9113 2.774127 6.934822 
1 1 1   12   40   20 f   27.456   3.0606   8.2329   1.1344   6.0273   2.1719   10.644   2.3747   23.148   4.8475   31.765   3.7379 -8.616869 6.121273 
1 1 1   12   40   21 o   16.823   4.1677   2.7014   1.3508   4.2701   2.0705  -0.2427   3.8861   19.202   5.2448   14.444   6.4785 4.757563 8.335409 
1 1 1   12   40   22 o   16.517   3.7516   2.9115   1.0952   4.8445   2.1965   0.9892   2.1842   20.283   5.3406   12.751   5.2702 7.532022 7.503130 
1 1 1   12   40   23 o   19.223   3.3634   4.2166   0.9002   3.8891   1.6251   4.6234   2.0183   18.516   4.4392   19.930   5.0540 -1.414005 6.726816 
1 1 1   12   40   24 o   18.895   3.9933   4.3422   1.1423   3.9137   2.1228   4.8415   2.4730   18.016   5.4380   19.775   5.8492 -1.759287 7.986550 
1 1 1   12   40   25 o   30.088   2.8913   9.9875   1.1899   9.9901   2.0890   9.9840   2.7648   30.516   3.4227   29.660   4.6609 0.8567657 5.782618 
1 1 1   12   40   26 o   18.609   3.0429   3.8629   0.9633   7.6769   2.0521   0.4884   1.8155   26.301   3.9012   10.918   4.6710 15.38249 6.085857 
1 1 1   12   40   27 o   17.283   3.8739   3.7283   1.1312   4.8691   2.0490   2.3224   2.5252   19.872   5.1240   14.694   5.8114 5.178506 7.747773 
1 1 1   12   40   28 o   12.181   3.9720  -0.5192   1.5139   0.4055   2.3501  -2.1934   4.2547   11.739   5.1687   12.624   6.0325 -0.8850298 7.944022 
1 1 1   12   40   29 o   12.714   4.0099   0.5397   1.4623   1.3701   2.3593  -0.8141   3.8461   12.775   5.3891   12.654   5.9394 0.1214209 8.019897 
1 1 1   12   41    0 o   31.942   4.1667   10.906   1.7869   11.311   3.1795   10.386   4.0796   33.132   4.7983   30.753   6.8134 2.378834 8.333475 
1 1 1   12   41    1 o   35.502   3.9485   13.216   1.9046   9.8120   3.4959   17.289   4.1841   30.135   6.0134   40.870   5.1187 -10.73512 7.897003 
1 1 1   12   41    2 o   29.521   3.6532   9.4669   1.4385   13.836   2.9737   5.3729   2.7863   36.790   4.0414   22.252   6.0870 14.53872 7.306482 
1 1 1   12   41    3 o   34.332   4.1414   12.918   1.8670   15.329   3.3976   9.9778   4.1441   38.637   4.3969   30.027   7.0194 8.609592 8.282765 
1 1 1   12   41    4 o   48.581   2.6508   23.590   1.7634   20.853   2.9860   27.537   4.3069   45.317   3.2946   51.845   4.1537 -6.527878 5.301637 
1 1 1   12   41    5 o   42.712   3.1539   18.829   1.8758   23.707   3.9383   14.392   3.5819   48.106   4.0933   37.317   4.7994 10.78957 6.307892 
1 1 1   12   41    6 o   8.9651   2.8407  -1.2355   0.6407   0.5437   0.7803  -9.4034   3.5819   8.6411   3.2774   9.2892   4.6408 -0.6480436 5.681409 
1 1 1   12   41    7 o   29.797   3.5891   11.045   0.8513   12.420   1.1151   6.6109   3.5973   35.172   1.5852   24.422   7.0011 10.75018 7.178299 
1 1 1   12   41    8 o   24.720   3.9910   6.1231   0.8415   5.8522   1.0506   7.2131   4.2271   24.094   2.1803   25.346   7.6784 -1.252188 7.981955 
1 1 1   12   41    9 o   28.458   3.8640   8.3254   0.9424   8.0241   1.2073   9.3972   4.2947   28.209   2.1399   28.708   7.4259 -0.4991245 7.728037 
1 1 1   12   41   10 o   39.100   3.0893   15.013   1.1364   14.190   1.4930   17.636   4.7585   37.526   1.9893   40.674   5.8496 -3.147900 6.178602 
1 1 1   12   41   11 o   23.388   3.3870   7.2924   1.1318   11.050   1.5606  -2.6266   4.1195   33.048   2.3611   13.728   6.3492 19.32009 6.773967 
1 1 1   12   41   12 o   17.520   4.6914   2.3033   1.0982   1.3670   1.4193   5.5050   4.8538   12.353   4.4653   22.687   8.2521 -10.33354 9.382769 
1 1 1   12   41   13 o   35.281   1.9264   12.547   0.9524   14.970   2.1197   10.571   1.7295   38.333   2.7648   32.229   2.6832 6.103802 3.852742 
1 1 1   12   41   14 o   12.306   3.2236   1.2611   0.7588   0.7404   1.5176   1.7818   1.5176   11.173   4.4759   13.438   4.6405 -2.265030 6.447284 
1 1 1   12   41   15 o   16.989   3.2673   3.1648   0.8060   3.2686   1.5790   3.0566   1.6466   17.268   4.5196   16.709   4.7197 0.5594959 6.534676 
1 1 1   12   41   16 o   13.037   3.3864   1.5283   0.8174   1.2687   1.5329   1.8248   1.7510   12.255   4.6084   13.819   4.9633 -1.563807 6.772885 
1 1 1   12   41   17 o   14.443   4.2927   1.0014   1.4199   1.0783   2.3316   0.8817   3.6311   13.442   5.4831   15.444   6.6063 -2.001889 8.585355 
1 1 1   12   41   18 o   28.829   2.8637   9.3158   1.0494   12.368   1.9968   5.9351   2.2118   34.658   2.8807   22.999   4.9502 11.65867 5.727412 
1 1 1   12   41   19 o   13.276   3.8652   0.8406   1.1313   1.6988   1.6804  -0.9277   3.4621   13.302   4.8538   13.249   6.0165 0.5332756E-01 7.730339 
1 1 1   12   41   20 o   10.946   3.5615  -0.8204   1.0976  -0.1812   1.6097  -2.1903   3.4499   9.7337   4.2819   12.159   5.6924 -2.425353 7.123050 
1 1 1   12   41   21 o   15.374   3.8842   2.1806   1.0712   3.0966   1.4961  -0.1290   3.7724   16.532   4.4328   14.217   6.3796 2.315139 7.768466 
1 1 1   12   41   22 o   14.000   3.8911   1.6113   1.1385   0.7496   2.1350   2.5958   2.4392   12.295   5.1536   15.705   5.8313 -3.410267 7.782279 
1 1 1   12   41   23 o   15.497   4.0816   1.9509   1.3766   3.9045   2.1412  -1.5667   3.8554   17.996   5.4675   12.999   6.0617 4.997312 8.163205 
1 1 1   12   41   24 o   19.493   4.1091   4.6321   1.2281   3.1058   2.1903   6.5802   2.7955   16.197   5.5768   22.789   6.0364 -6.592123 8.218153 
1 1 1   12   41   25 o   13.478   3.5666   1.3729   1.0668   2.9983   1.6804  -1.4531   2.9215   15.793   4.8527   11.163   5.2283 4.630434 7.133291 
1 1 1   12   41   26 o   24.529   3.7152   7.3745   1.2674   8.4265   2.3931   6.1901   2.6941   27.235   4.3934   21.824   5.9924 5.411692 7.430375 
1 1 1   12   41   27 o   23.256   3.8553   6.8618   1.2494   7.7752   2.5682   5.9965   2.4330   24.952   5.3055   21.561   5.5950 3.390823 7.710529 
1 1 1   12   41   28 o   27.259   3.2543   8.8684   1.2203   7.8827   2.4207   9.8703   2.4607   25.271   4.9665   29.246   4.2068 -3.974924 6.508679 
1 1 1   12   42    0 o   12.837   4.2072  -2.7339   1.8217  -2.1565   3.4437  -3.3823   3.8676   12.820   5.8795   12.854   6.0196 -0.3385544E-01 8.414491 
1 1 1   12   42    1 o   23.296   4.7910   5.9483   1.6876   6.7215   3.1212   5.0381   3.6741   24.734   6.2925   21.858   7.2263 2.875711 9.582031 
1 1 1   12   42    2 o   48.403   3.1196   24.072   2.1151   23.473   3.8922   24.785   4.6326   47.850   4.0671   48.957   4.7313 -1.106743 6.239108 
1 1 1   12   42    3 o   33.629   2.9238   11.764   1.3548   13.105   2.5129   10.196   2.9399   35.859   3.5038   31.399   4.6816 4.460484 5.847565 
1 1 1   12   42    4 o   21.720   4.9584   4.9829   1.7785   6.1778   3.2348   3.5236   3.9506   23.651   6.5942   19.789   7.4066 3.861982 9.916725 
1 1 1   12   42    5 o   13.213   4.2385  -1.4829   1.6510  -2.0306   2.8539  -0.7311   3.9168   11.477   5.2991   14.949   6.6166 -3.472589 8.477018 
1 1 1   12   42    6 o   15.877   4.1421   1.7062   0.6234   1.3210   0.7311   3.9352   4.2301   11.230   3.1362   20.523   7.6676 -9.292838 8.284212 
1 1 1   12   42    7 o   28.047   2.4724   7.3833   0.7281   6.5587   0.9861   9.7106   2.7832   25.521   1.9320   30.573   4.5517 -5.052641 4.944754 
1 1 1   12   42    8 o   27.750   4.0583   8.5197   0.9725   8.7153   1.2472   7.8274   4.4145   29.392   2.1217   26.107   7.8343 3.284737 8.116567 
1 1 1   12   42    9 f   26.794   3.8772   7.2804   0.9325   6.8475   1.2012   8.7828   4.1687   26.021   2.3080   27.568   7.4029 -1.547121 7.754376 
1 1 1   12   42   10 o   14.013   3.9514   0.4805   1.1194   2.1903   1.4500  -5.3084   4.9091   14.461   4.5209   13.566   6.4820 0.8954248 7.902796 
1 1 1   12   42   11 o   21.048   3.7538   4.9728   0.9820   5.6310   1.3763   3.3331   3.4283   23.489   2.9296   18.607   6.9125 4.881901 7.507665 
1 1 1   12   42   12 o   51.619   2.7105   28.498   1.4244   29.580   1.9907   25.774   5.0074   54.144   1.8383   49.094   5.0998 5.050514 5.420993 
1 1 1   12   42   13 o   24.821   4.1594   6.9026   1.0786   7.0779   1.4346   6.3713   4.3469   26.331   2.7242   23.311   7.8601 3.019749 8.318843 
1 1 1   12   42   14 o   14.610   3.3779   2.1930   0.8185   1.5606   1.6128   2.8447   1.6620   13.056   4.7560   16.165   4.7981 -3.109097 6.755876 
1 1 1   12   42   15 o   14.113   3.5117   1.9628   0.8739   1.6589   1.7295   2.2733   1.7664   13.418   4.9215   14.808   5.0106 -1.390470 7.023312 
1 1 1   12   42   16 o   12.786   3.6632   0.4892   1.0921   1.8985   1.6712  -2.1688   3.1519   13.813   4.8600   11.759   5.4825 2.054165 7.326453 
1 1 1   12   42   17 o   16.402   3.7919   2.9402   1.0233   3.3792   1.9784   2.4699   2.1197   17.343   5.2528   15.462   5.4701 1.880644 7.583777 
1 1 1   12   42   18 o   20.740   3.4069   4.8576   0.9792   5.2070   2.0582   4.5404   1.8678   21.426   4.9064   20.055   4.7282 1.371328 6.813856 
1 1 1   12   42   19 o   16.958   3.8659   3.2143   1.0942   4.3100   2.1565   2.0859   2.2211   19.227   5.3917   14.689   5.5418 4.538012 7.731874 
1 1 1   12   42   20 o   11.285   3.7102  -1.6026   1.3825  -0.5038   2.2303  -3.3946   3.6372   10.915   4.9015   11.654   5.5713 -0.7394991 7.420483 
1 1 1   12   42   21 o   28.692   2.6222   8.8427   1.0228   9.2314   1.8002   8.3313   2.3685   29.727   3.0278   27.656   4.2820 2.070799 5.244375 
1 1 1   12   42   22 o   12.236   3.5793  -0.4984   1.1914  -3.7540   2.3316   2.9030   2.4361   8.4532   4.1338   16.020   5.8443 -7.566459 7.158519 
1 1 1   12   42   23 o   14.951   3.8997   2.0105   1.1993  -0.1137   2.3071   4.3100   2.4975   11.340   5.0413   18.561   5.9511 -7.220798 7.799404 
1 1 1   12   42   24 o   9.9344   3.2583  -0.9913   0.9737  -1.8954   1.5636   0.5007   2.5805   7.4786   3.5937   12.390   5.4361 -4.911630 6.516529 
1 1 1   12   42   25 o   13.361   4.1254   0.3250   1.5020   1.8831   2.2702  -2.7218   4.4390   13.863   5.5016   12.859   6.1488 1.004388 8.250777 
1 1 1   12   42   26 o   10.729   3.6500  -1.2259   1.1851  -1.4776   1.6804  -0.6236   4.0212   8.1621   3.8586   13.297   6.1969 -5.134665 7.299973 
1 1 1   12   42   27 o   18.035   4.1917   3.9594   1.5685   6.9980   2.6604  -0.4055   3.8216   23.008   5.7832   13.062   6.0694 9.946922 8.383486 
1 1 1   12   43    0 f   20.084   5.2241   3.7166   1.9912   4.9797   3.8277   2.3470   4.1503   21.702   7.3758   18.466   7.4000 3.235552 10.44810 
1 1 1   12   43    1 o   43.532   3.5910   20.329   2.1199   24.846   4.0274   15.308   4.4759   49.108   4.1005   37.955   5.8963 11.15304 7.181960 
1 1 1   12   43    2 o   24.640   4.8707   6.4217   1.9937   1.8647   3.8554   11.302   4.1288   17.450   7.0743   31.830   6.6969 -14.37962 9.741330 
1 1 1   12   43    3 o   50.196   3.3059   26.307   2.3338   28.204   4.5466   24.306   4.7954   52.191   4.3557   48.200   4.9745 3.991222 6.611886 
1 1 1   12   43    4 f   36.526   3.6219   14.108   1.8290   14.982   3.3485   13.056   4.0305   38.009   4.4049   35.043   5.7507 2.965572 7.243830 
1 1 1   12   43    5 f   48.812   2.8486   24.586   1.9650   24.754   4.0243   24.425   3.8400   48.943   4.1112   48.680   3.9441 0.2633743 5.697216 
1 1 1   12   43    6 o   18.593   4.1466   2.8344   0.7589   2.1228   0.9339   5.9197   4.0489   14.129   3.3512   23.056   7.5859 -8.927622 8.293209 
1 1 1   12   43    7 f   18.311   4.0633   3.0737   0.7631   3.2471   0.9124   2.1873   4.6633   17.891   2.5498   18.730   7.7162 -0.8388233 8.126590 
1 1 1   12   43    8 o   14.076   4.2950   0.5457   1.0848  -0.1044   1.4438   2.5098   4.3622   9.5094   4.1187   18.642   7.5383 -9.132390 8.590041 
1 1 1   12   43    9 o   45.339   2.9006   20.306   1.2240   19.258   1.6036   23.685   5.1702   43.706   1.8345   46.972   5.5034 -3.265884 5.801144 
1 1 1   12   43   10 o   18.776   3.8134   3.6928   0.9819   4.7032   1.2780   0.3410   4.2394   21.435   2.9809   16.117   7.0201 5.318027 7.626788 
1 1 1   12   43   11 o   22.770   4.2867   5.6414   1.0951   5.7754   1.4377   5.2132   4.5957   23.729   3.0295   21.811   8.0203 1.917534 8.573369 
1 1 1   12   43   12 o   17.234   3.4518   3.0427   0.9580   4.4114   1.3578  -0.2365   3.2532   20.687   3.2818   13.781   6.0737 6.906034 6.903618 
1 1 1   12   43   13 o   27.260   4.4277   7.6788   1.0989   7.0134   1.3978   10.125   5.1395   26.199   2.6676   28.322   8.4440 -2.123152 8.855326 
1 1 1   12   43   14 o   24.511   4.2952   6.7662   1.1609   6.8413   1.5575   6.5464   4.5588   25.773   3.0215   23.248   8.0416 2.525740 8.590471 
1 1 1   12   43   15 o   13.876   3.5557   1.6917   0.9225   0.6728   1.6927   2.9123   2.0275   11.397   4.6642   16.354   5.3681 -4.957052 7.111388 
1 1 1   12   43   16 o   14.374   3.6013   2.0602   0.9276   2.6173   1.8801   1.5176   1.8309   15.555   5.1693   13.194   5.0156 2.361713 7.202605 
1 1 1   12   43   17 o   26.311   2.9846   7.4184   1.1032   7.1178   2.0490   7.7691   2.3900   25.843   3.9644   26.779   4.4625 -0.9365635 5.969108 
1 1 1   12   43   18 o   46.654   1.9971   22.584   1.3132   24.794   2.6388   20.395   2.6143   49.004   2.6925   44.305   2.9503 4.699066 3.994235 
1 1 1   12   43   19 o   13.782   4.0229   0.7712   1.3409   2.2764   2.1074  -1.8616   3.6864   14.829   5.4332   12.734   5.9342 2.094650 8.045745 
1 1 1   12   43   20 o   28.750   3.2763   9.3707   1.2585   12.174   2.5528   6.6447   2.4822   33.718   3.7855   23.782   5.3486 9.936172 6.552686 
1 1 1   12   43   21 o   12.900   3.7599   1.0816   1.1256   1.8033   2.2180   0.3379   2.2856   13.906   5.4633   11.894   5.1673 2.011512 7.519891 
1 1 1   12   43   22 o   10.167   3.2241  -0.5491   0.9115  -1.5514   1.5176   0.9585   2.2825   7.6923   3.6508   12.642   5.3151 -4.949314 6.448187 
1 1 1   12   43   23 o   11.819   3.8198  -0.4854   1.3378   0.4086   2.0244  -2.2272   3.9444   11.257   4.8764   12.381   5.8807 -1.123433 7.639510 
1 1 1   12   43   24 o   15.090   3.7666   2.5382   0.9635   3.8216   2.4207   1.6896   1.6005   17.414   5.8656   12.765   4.7269 4.648653 7.533200 
1 1 1   12   43   25 o   11.813   3.9086  -1.3977   1.6244  -0.0614   2.6665  -3.4806   4.1564   11.794   5.3244   11.832   5.7235 -0.3805637E-01 7.817105 
1 1 1   12   43   26 o   12.840   3.8899   0.7710   1.2933  -0.9247   2.3931   2.7648   2.8140   10.402   4.8217   15.278   6.1053 -4.875498 7.779732 
1 1 1   12   44    0 o   42.223   3.5780   18.760   2.1136   14.948   4.0120   23.003   4.4667   37.572   5.3392   46.874   4.7645 -9.302437 7.155937 
1 1 1   12   44    1 o   31.050   4.8007   10.671   2.0344   7.5479   3.5727   14.801   4.7247   25.769   6.8233   36.331   6.7549 -10.56200 9.601360 
1 1 1   12   44    2 o   41.682   3.5711   18.844   1.8999   20.714   3.1519   16.005   4.7831   44.923   3.5080   38.441   6.2214 6.482685 7.142273 
1 1 1   12   44    3 o   23.870   5.1491   6.4394   1.8583   6.2607   3.1949   6.6877   4.4421   23.530   6.5510   24.209   7.9458 -0.6789951 10.29812 
1 1 1   12   44    4 o   27.614   4.9110   8.9371   1.9762   11.280   3.5881   6.0641   4.3991   31.975   5.8265   23.253   7.9072 8.722916 9.822021 
1 1 1   12   44    5 o   14.570   4.4605   0.4150   1.4959   0.2181   2.2825   0.7895   4.3407   12.307   5.2502   16.833   7.2125 -4.525928 8.921097 
1 1 1   12   44    6 o   24.192   5.1175   6.4131   1.8922   3.7724   3.2348   10.135   4.5588   19.104   6.7576   29.280   7.6869 -10.17618 10.23491 
1 1 1   12   44    7 o   36.570   2.7747   10.941   0.8528   8.7890   1.0476   20.361   4.5865   29.528   1.7738   43.612   5.2583 -14.08360 5.549474 
1 1 1   12   44    8 o   44.457   3.2528   22.120   1.2050   23.209   1.5729   18.555   5.1517   48.000   1.6384   40.913   6.2959 7.086227 6.505593 
1 1 1   12   44    9 o   19.295   3.8335   3.9717   0.9057   4.3960   1.1889   2.6143   3.8031   20.729   2.8677   17.861   7.1105 2.867733 7.666978 
1 1 1   12   44   10 o   14.527   4.4226   0.6912   1.3984   0.3533   2.0644   1.4008   4.3346   11.882   5.0280   17.172   7.2771 -5.290420 8.845177 
1 1 1   12   44   11 o   27.696   4.2355   8.3983   1.0856   8.2053   1.4100   9.0440   4.7186   28.381   2.4842   27.012   8.0985 1.368822 8.470918 
1 1 1   12   44   12 o   37.198   4.2083   15.789   1.3559   16.063   1.7971   14.945   5.5235   39.753   2.2603   34.643   8.1073 5.110313 8.416530 
1 1 1   12   44   13 o   18.819   4.7320   3.4709   1.2320   3.0351   1.6374   4.7954   4.9766   16.555   4.7162   21.083   8.2051 -4.528202 9.463982 
1 1 1   12   44   14 o   22.703   4.3488   5.6897   1.0491   5.7108   1.3363   5.6125   4.8814   23.556   2.8364   21.850   8.2222 1.705837 8.697683 
1 1 1   12   44   15 o   21.356   4.9425   4.7437   1.3029   3.6096   1.7265   8.2330   5.3115   17.889   4.7462   24.823   8.6710 -6.933884 9.884954 
1 1 1   12   44   16 o   24.499   3.3307   6.8785   1.1192   10.082   2.2886   3.8123   2.1903   30.855   3.7087   18.142   5.5335 12.71304 6.661346 
1 1 1   12   44   17 o   14.116   4.1227   0.4728   1.4818   2.6573   2.3593  -3.2164   3.9844   15.802   5.7528   12.430   5.9069 3.372393 8.245374 
1 1 1   12   44   18 o   23.267   3.4050   6.1566   1.1059   4.4022   2.1535   8.0087   2.2733   19.342   5.3762   27.192   4.1801 -7.849747 6.810081 
1 1 1   12   44   19 o   32.894   2.4527   11.427   1.1322   10.681   2.0797   12.319   2.4852   31.829   3.2671   33.959   3.6592 -2.130619 4.905436 
1 1 1   12   44   20 f   15.469   4.0104   2.0383   1.2968   3.7386   1.9261  -1.4653   3.9690   17.717   5.1373   13.221   6.1596 4.496587 8.020736 
1 1 1   12   44   21 f   12.312   3.9751  -0.4146   1.4212   0.1260   2.2026  -1.3978   4.0059   11.401   5.0120   13.224   6.1714 -1.823050 7.950262 
1 1 1   12   44   22 o   12.097   3.8878  -0.1526   1.3058   0.5100   1.9046  -1.5974   4.1533   11.147   4.7771   13.046   6.1351 -1.898088 7.775649 
1 1 1   12   44   23 o   11.380   3.4736   0.3730   0.9943   0.9400   1.5636  -0.6175   2.7310   11.192   4.5184   11.568   5.2771 -0.3753147 6.947197 
1 1 1   12   44   24 o   8.5372   2.8203  -1.0597   0.7654   0.0584   1.9661  -1.7725   1.2534   10.582   4.6852   6.4923   3.1410 4.089797 5.640660 
1 1 1   12   44   25 o   13.961   3.8913   1.9529   1.1278   0.7864   1.9907   3.4775   2.6020   11.558   4.9162   16.365   6.0332 -4.806484 7.782521 
1 1 1   12   45    0 o   49.110   3.3304   25.513   2.2767   26.748   4.2209   24.066   4.9428   50.677   4.1645   47.543   5.1982 3.133583 6.660719 
1 1 1   12   45    1 o   19.258   4.9867   3.6884   1.7518   3.8062   4.0182   3.5973   3.1058   19.807   7.4585   18.710   6.6211 1.096470 9.973375 
1 1 1   12   45    2 o   43.282   3.6109   20.011   2.1952   21.513   4.2609   18.414   4.5281   45.156   4.7179   41.408   5.4677 3.748451 7.221775 
1 1 1   12   45    3 o   18.325   5.0783   2.7350   1.9397   3.6680   3.4376   1.5268   4.4513   19.047   6.9430   17.603   7.4129 1.443933 10.15658 
1 1 1   12   45    4 o   15.609   4.8139   0.2792   1.9398  -0.1137   3.3731   0.8110   4.5650   14.188   6.2200   17.029   7.3488 -2.841034 9.627777 
1 1 1   12   45    5 o   41.377   3.7580   18.539   2.1582   19.421   3.9752   17.492   4.7217   42.813   4.6425   39.940   5.9109 2.873196 7.516098 
1 1 1   12   45    6 o   16.272   4.8458   0.3110   1.9959  -2.6941   3.6925   3.8461   4.3438   12.636   5.9080   19.907   7.6825 -7.271112 9.691522 
1 1 1   12   45    7 f   13.169   4.0507  -0.1313   1.3057  -1.2564   2.0951   1.7295   3.4652   10.014   4.5897   16.324   6.6758 -6.309935 8.101327 
1 1 1   12   45    8 o   16.952   4.2143   2.1608   0.8626   0.9677   1.1059   6.3898   3.9199   10.647   3.9319   23.257   7.4554 -12.60995 8.428673 
1 1 1   12   45    9 o   12.799   4.2041  -1.4717   1.4089  -2.5774   2.0459   0.9738   4.5251   8.6699   4.1526   16.929   7.3112 -8.258683 8.408183 
1 1 1   12   45   10 o   14.208   4.2960   0.9165   1.0300   1.3486   1.2780  -0.8786   5.3084   11.944   4.2451   16.471   7.4701 -4.526973 8.592061 
1 1 1   12   45   11 o   24.402   4.4932   6.2696   1.1366   5.7293   1.4715   8.1039   4.9951   23.550   3.1242   25.253   8.4258 -1.703100 8.986369 
1 1 1   12   45   12 o   32.029   4.5804   12.348   1.2650   12.743   1.6343   10.998   5.5972   35.362   2.3108   28.697   8.8645 6.664116 9.160753 
1 1 1   12   45   13 o   16.662   4.1618   2.8438   1.1066   2.4054   1.6804   3.6895   3.2410   14.930   4.8870   18.393   6.7379 -3.462698 8.323645 
1 1 1   12   45   14 o   23.368   4.7216   6.1407   1.3173   5.8399   1.7388   7.0810   5.4344   23.503   3.6989   23.232   8.6885 0.2716522 9.443125 
1 1 1   12   45   15 o   15.234   4.5651   1.5485   1.2639   1.3056   1.6804   2.2856   5.0995   12.418   4.7812   18.051   7.7781 -5.633052 9.130118 
1 1 1   12   45   16 f   11.253   3.9732  -3.4940   1.5109  -3.2102   2.0613  -4.2731   5.6586   8.1337   3.9598   14.373   6.8895 -6.239327 7.946433 
1 1 1   12   45   17 o   19.431   3.5112   4.3281   1.0708   7.0011   2.1934   1.7787   2.0920   24.966   4.5623   13.896   5.3384 11.06983 7.022320 
1 1 1   12   45   18 o   36.671   2.4357   14.284   1.2618   14.816   2.6143   13.787   2.4392   37.293   3.5051   36.050   3.3830 1.242737 4.871387 
1 1 1   12   45   19 o   16.907   3.8043   3.4117   1.0279   3.1273   2.1289   3.6772   1.9876   16.292   5.5007   17.523   5.2566 -1.230526 7.608517 
1 1 1   12   45   20 o   15.306   3.7670   2.5706   1.0691   1.2042   2.3747   3.6895   1.9446   13.113   5.4620   17.499   5.1893 -4.385741 7.534034 
1 1 1   12   45   21 o   10.006   3.2953  -1.3854   1.1369  -0.2642   1.8739  -3.1150   2.8907   10.044   4.5021   9.9680   4.8133 0.7621193E-01 6.590661 
1 1 1   12   45   22 o   23.949   3.7268   6.9810   1.2329   5.2746   2.3071   8.9395   2.6481   20.527   5.5050   27.371   5.0251 -6.844355 7.453651 
1 1 1   12   45   23 f   13.277   4.1579   0.7881   1.4692  -0.1505   2.4791   2.1535   3.6065   11.371   5.1337   15.184   6.5419 -3.812754 8.315727 
1 1 1   12   45   24 o   12.782   3.6520   1.5269   1.0211   1.6927   2.0797   1.3670   2.0060   13.095   5.2421   12.470   5.0862 0.6244984 7.304044 
1 1 1   12   46    0 o   20.401   4.8368   3.5487   2.0085   8.1930   3.8093  -1.6312   4.2486   26.340   7.0782   14.463   6.5937 11.87641 9.673538 
1 1 1   12   46    1 o   32.268   4.9899   12.201   2.2060   12.288   4.1595   12.104   4.6971   32.689   6.5934   31.846   7.4915 0.8424015 9.979740 
1 1 1   12   46    2 o   31.623   4.5003   11.313   1.9762   7.8274   3.7018   15.305   4.2394   25.777   7.0004   37.469   5.6572 -11.69168 9.000523 
1 1 1   12   46    3 o   16.310   5.0053   0.5730   2.1261   0.7956   3.9076   0.3072   4.6633   15.960   6.8412   16.659   7.3083 -0.6985722 10.01064 
1 1 1   12   46    4 o   26.459   4.0924   7.8437   1.4763   6.8659   2.6757   9.0470   3.2932   24.710   5.5504   28.207   6.0153 -3.497734 8.184740 
1 1 1   12   46    5 o   19.363   5.2321   3.5433   1.9407   2.1535   3.3178   5.5019   4.6756   16.611   6.6323   22.116   8.0938 -5.504528 10.46412 
1 1 1   12   46    6 o   40.579   3.4456   16.870   1.6386   15.360   2.3839   20.189   5.2408   38.632   3.0853   42.525   6.1620 -3.893169 6.891278 
1 1 1   12   46    7 o   21.677   4.1809   4.9870   0.8577   5.0135   1.0506   4.8691   4.6694   22.194   2.3669   21.160   8.0198 1.033962 8.361817 
1 1 1   12   46    8 o   16.952   3.9905   2.6847   0.8647   3.1488   1.0629   0.6605   4.6356   17.201   3.2091   16.703   7.3074 0.4978085 7.981018 
1 1 1   12   46    9 o   18.581   4.5101   2.7406   0.9395   1.3425   1.1827   8.1408   4.5681   11.747   4.0928   25.415   8.0382 -13.66860 9.020218 
1 1 1   12   46   10 o   12.990   3.9155   0.4656   0.9504  -0.4454   1.3056   2.9030   3.4929   8.4222   3.7669   17.557   6.8656 -9.135281 7.831059 
1 1 1   12   46   11 o   16.043   4.3829   2.1358   1.0929   2.3685   1.4039   1.3179   4.9336   14.710   4.4188   17.376   7.5706 -2.665600 8.765865 
1 1 1   12   46   12 o   12.721   4.0326   0.0834   1.1524   0.5468   1.5483  -1.2657   4.5066   10.746   4.4390   14.695   6.7337 -3.949509 8.065217 
1 1 1   12   46   13 o   14.324   4.4449   0.9042   1.2616   0.7803   1.6835   1.2749   5.0350   11.454   4.6635   17.195   7.5683 -5.740423 8.889755 
1 1 1   12   46   14 o   23.421   4.6466   5.6664   1.2445   3.7632   1.6773   11.139   4.8230   18.183   4.6052   28.658   8.0720 -10.47525 9.293223 
1 1 1   12   46   15 o   21.865   4.0457   5.9203   1.2939   7.8428   1.6865  -0.4147   5.5572   27.391   3.0786   16.339   7.4829 11.05203 8.091440 
1 1 1   12   46   16 o   15.070   4.4991  -1.5993   1.0445  -4.2363   1.3056   8.9487   5.2224   5.1731   2.6151   24.966   8.6097 -19.79301 8.998114 
1 1 1   12   46   17 o   16.124   4.3135   2.2191   1.2396   3.2133   1.5821  -1.3793   5.7262   16.672   4.5983   15.576   7.2994 1.096113 8.627044 
1 1 1   12   46   18 o   23.009   4.7458   5.8971   1.3132   3.7724   1.8033   11.591   4.8323   17.852   4.9029   28.167   8.1273 -10.31528 9.491614 
1 1 1   12   46   19 o   16.395   4.2085   2.4949   1.5013   4.8230   2.3839  -1.4653   4.0550   19.610   5.7246   13.180   6.1705 6.430522 8.417036 
1 1 1   12   46   20 o   12.571   4.1444  -0.8393   1.6676  -1.5176   2.7310   0.2243   4.2824   10.738   5.0338   14.404   6.5851 -3.666464 8.288721 
1 1 1   12   46   21 o   18.882   4.0426   4.5536   1.1891   5.1671   2.2671   3.8769   2.5006   20.312   5.4616   17.452   5.9616 2.859688 8.085172 
1 1 1   12   46   22 f   10.826   3.7501  -1.5791   1.2270  -1.8770   1.6742  -0.7619   4.5926   7.7938   3.7387   13.857   6.5019 -6.063668 7.500157 
1 1 1   12   46   23 o   18.471   4.1808   4.5807   1.2425   4.9889   2.4207   4.1503   2.5528   19.365   5.7995   17.577   6.0235 1.788767 8.361642 
1 1 1   12   47    0 o   47.092   3.6059   23.486   2.3437   20.143   4.0274   28.139   5.6064   43.468   4.6325   50.716   5.5273 -7.247444 7.211863 
1 1 1   12   47    1 o   22.200   5.4757   5.7373   2.1130   5.2593   4.0427   6.2607   4.4267   21.441   7.5575   22.958   7.9259 -1.517263 10.95147 
1 1 1   12   47    2 o   12.332   4.1670  -4.1652   1.9882  -2.7310   3.3178  -6.3099   4.9613   11.750   5.5153   12.914   6.2481 -1.164517 8.334093 
1 1 1   12   47    3 o   18.907   5.1833   2.2847   2.1096  -1.5145   3.6925   7.3482   4.9213   13.416   6.1256   24.398   8.3633 -10.98225 10.36661 
1 1 1   12   47    4 o   27.622   5.1315   9.2952   2.0138   9.8396   3.4898   8.5524   4.7616   29.181   6.1697   26.063   8.2015 3.118805 10.26302 
1 1 1   12   47    5 o   39.286   4.6040   17.945   2.4330   20.094   4.5834   15.514   5.1855   42.825   5.3513   35.747   7.4933 7.078045 9.207967 
1 1 1   12   47    6 o   12.176   4.0263  -3.5377   1.8302  -0.5100   3.2625  -7.4066   4.1687   13.382   5.9707   10.970   5.4033 2.412417 8.052683 
1 1 1   12   47    7 f   20.621   5.1855   4.5954   2.0357   6.4696   3.4345   1.8678   4.9981   23.172   6.9016   18.070   7.7411 5.101358 10.37090 
1 1 1   12   47    8 o   19.439   3.8650   4.2272   0.8888   5.0350   1.0967   0.7741   4.6879   22.190   2.4712   16.689   7.3244 5.501219 7.730057 
1 1 1   12   47    9 o   14.547   4.2753   1.3980   0.9630   1.3271   1.2104   1.6742   4.7124   11.705   4.1342   17.389   7.4848 -5.684007 8.550688 
1 1 1   12   47   10 o   18.436   4.9828   3.0724   1.1643   2.2917   1.4500   6.2546   5.9105   14.468   4.5204   22.403   8.8814 -7.935227 9.965639 
1 1 1   12   47   11 o   13.958   3.9409   1.5051   1.0226   1.5974   1.4623   1.2902   3.4007   12.715   4.5388   15.200   6.4439 -2.485172 7.881894 
1 1 1   12   47   12 o   17.793   4.6571   3.1450   1.1912   2.9276   1.5421   3.8830   5.2347   16.094   4.5744   19.491   8.1135 -3.396975 9.314240 
1 1 1   12   47   13 o   12.933   4.2453  -0.5740   1.4405  -0.2703   2.0029  -1.3517   5.1302   10.632   4.7154   15.234   7.0607 -4.601304 8.490503 
1 1 1   12   47   14 o   16.403   4.7565   2.2312   1.4108   2.3040   1.8801   2.0122   5.6525   14.681   5.1559   18.125   7.9946 -3.443538 9.513011 
1 1 1   12   47   15 o   17.573   5.1593   1.7496   1.4934  -0.9247   1.9692   10.144   6.1809   9.7478   4.4601   25.397   9.3049 -15.64934 10.31859 
1 1 1   12   47   16 o   10.327   3.6042  -3.6218   1.4325  -2.0429   1.9907  -7.6739   5.1087   8.7094   4.1534   11.944   5.8916 -3.234591 7.208468 
1 1 1   12   47   17 o   33.058   4.7585   13.334   1.5116   12.528   2.0183   15.741   6.0211   34.507   2.9245   31.608   9.0565 2.898647 9.516976 
1 1 1   12   47   18 o   29.493   4.7850   11.830   1.5481   12.119   2.1105   11.035   5.8091   33.720   3.1294   25.267   9.0438 8.452070 9.569912 
1 1 1   12   47   19 o   19.132   5.2975   4.0114   1.6030   1.1520   2.1842   11.898   6.0242   12.597   5.2421   25.667   9.2074 -13.07035 10.59508 
1 1 1   12   47   20 o   22.535   3.6751   6.3080   1.1480   7.0441   2.1289   5.4467   2.4914   24.550   4.5039   20.520   5.8085 4.030077 7.350104 
1 1 1   12   47   21 o   12.890   4.1248   0.3129   1.5170   0.5745   2.4023  -0.1352   4.1165   12.035   5.2629   13.744   6.3528 -1.708496 8.249632 
1 1 1   12   47   22 o   12.275   3.7356   0.4088   1.2203  -1.4223   2.2610   2.5559   2.6511   9.6690   4.5412   14.881   5.9327 -5.211744 7.471267 
1 1 1   12   48    0 o   14.314   4.4973  -2.3885   1.8921  -6.6447   3.2809   3.4099   4.4698   9.4799   4.6871   19.148   7.6769 -9.668080 8.994641 
1 1 1   12   48    1 o   23.735   5.3358   6.8779   2.1128   8.6415   3.8001   4.6694   4.7585   26.700   7.0221   20.770   8.0356 5.930088 10.67152 
1 1 1   12   48    2 o   22.924   5.2773   6.3545   2.0252   7.5817   3.5359   4.7094   4.7401   25.069   6.8567   20.779   8.0240 4.290655 10.55457 
1 1 1   12   48    3 o   15.484   4.8831  -0.3921   2.1417  -2.1443   3.8369   1.8217   4.8476   13.121   6.0909   17.848   7.6340 -4.727504 9.766144 
1 1 1   12   48    4 o   18.982   5.0818   3.1820   2.0661   5.7262   3.5389  -0.3871   4.9643   21.811   7.0922   16.153   7.2802 5.657593 10.16364 
1 1 1   12   48    5 o   17.350   4.7081   0.9122   2.0153   6.2761   3.8339  -5.0319   4.2486   22.586   7.3818   12.114   5.8459 10.47255 9.416209 
1 1 1   12   48    6 o   25.065   5.4209   8.0339   2.1347   8.9395   3.8031   6.8751   4.8660   26.924   6.9991   23.206   8.2800 3.718180 10.84186 
1 1 1   12   48    7 o   27.950   5.7584   10.244   2.3689   9.4003   4.1257   11.382   5.5634   27.220   7.3895   28.679   8.8334 -1.458666 11.51672 
1 1 1   12   48    8 o   12.817   4.3585  -2.7627   1.8100  -3.5021   2.7003  -1.2595   5.4897   9.6569   4.6604   15.978   7.3667 -6.320937 8.717052 
1 1 1   12   48    9 o   15.385   4.4653   1.6238   0.9820   0.7311   1.2442   4.9674   4.6602   10.298   4.0772   20.472   7.9457 -10.17486 8.930663 
1 1 1   12   48   10 f   19.875   4.5875   4.2685   1.1386   4.0427   1.4561   5.0780   5.2224   19.128   3.9410   20.622   8.2855 -1.493490 9.175030 
1 1 1   12   48   11 o   17.114   4.8747   2.3987   1.2529   1.0138   1.6374   6.9120   5.3361   11.724   4.6662   22.503   8.5603 -10.77912 9.749417 
1 1 1   12   48   12 o   16.679   4.4537   2.4765   1.2611   3.1857   1.6343   0.0799   5.5235   16.715   4.6958   16.643   7.5690 0.7116890E-01 8.907307 
1 1 1   12   48   13 o   12.344   4.1381  -0.6096   1.2249  -0.5007   1.5974  -0.9677   5.2531   9.1905   4.1366   15.497   7.1683 -6.306569 8.276214 
1 1 1   12   48   14 o   10.460   3.3682  -1.3105   1.0365   0.6021   1.3885  -6.9427   4.0888   10.288   4.2198   10.632   5.2509 -0.3439112 6.736371 
1 1 1   12   48   15 o   18.578   4.6013   3.8197   1.4228   4.6356   1.8401   1.0383   6.2730   19.921   4.6907   17.236   7.9173 2.685469 9.202520 
1 1 1   12   48   16 o   11.597   4.0289  -2.2891   1.4514  -2.9276   2.0183  -0.6543   5.1671   8.0952   3.9344   15.099   7.0320 -7.003690 8.057829 
1 1 1   12   48   17 o   18.798   4.2572   4.4065   1.3361   5.3606   1.8371   1.8616   4.8998   21.414   4.4385   16.182   7.2660 5.231966 8.514417 
1 1 1   12   48   18 o   11.847   4.0545  -0.7114   1.1102  -1.3548   1.4285   1.5329   4.9828   7.5527   3.5654   16.141   7.2832 -8.588549 8.109076 
1 1 1   12   48   19 o   14.725   4.8921   0.3666   1.8208  -1.8278   2.5344   5.9658   6.4666   10.038   4.7422   19.412   8.5582 -9.374182 9.784266 
1 1 1   12   48   20 o   13.833   4.5390   0.4346   1.6861   0.8417   2.2702  -0.7404   6.5526   12.144   5.2101   15.523   7.4341 -3.378978 9.078087 
1 1 1   12   48   21 o   12.337   5.1382   1.2257   2.1012   1.2257   2.1012  ?   ?    12.337   5.1382  ?   ?       ?      ? 
1 1 1   12   49    0 o   15.688   4.7704  -0.1451   2.1051   3.1119   3.5973  -4.7401   5.0749   17.773   6.9638   13.604   6.5218 4.168696 9.540889 
1 1 1   12   49    1 f   20.389   5.1956   4.4589   2.0996   7.5080   4.0427   1.1643   4.3684   24.300   7.5393   16.478   7.1510 7.821762 10.39119 
1 1 1   12   49    2 o   23.196   5.5146   6.8130   2.2190   8.5156   4.1533   4.8599   4.7647   25.794   7.5647   20.597   8.0260 5.196560 11.02911 
1 1 1   12   49    3 o   35.354   4.8935   15.338   2.3504   17.283   4.3622   13.065   5.0964   39.122   5.5752   31.587   8.0438 7.535112 9.787028 
1 1 1   12   49    4 o   18.595   5.3154   3.1597   2.2278   4.6418   3.9997   1.2964   5.0289   19.936   7.4543   17.254   7.5793 2.681631 10.63075 
1 1 1   12   49    5 o   49.374   3.7236   27.409   2.5600   28.981   4.7923   25.605   5.4958   51.480   4.6546   47.269   5.8133 4.210285 7.447118 
1 1 1   12   49    6 o   25.432   5.4727   8.2564   2.1408   5.4927   3.7294   11.981   5.0258   21.015   7.2729   29.848   8.1795 -8.832710 10.94533 
1 1 1   12   49    7 o   13.263   4.3904  -1.3783   1.6360  -2.6450   2.4299   1.2319   5.0074   9.5317   4.5559   16.994   7.5065 -7.462195 8.780857 
1 1 1   12   49    8 o   20.347   5.5959   5.0383   2.2588   4.6141   3.8922   5.6248   5.3821   19.568   7.3462   21.126   8.4432 -1.558897 11.19170 
1 1 1   12   49    9 o   13.019   4.3426  -1.1610   1.4338  -2.3101   1.9937   1.7818   5.1057   8.5902   4.1108   17.447   7.6507 -8.857142 8.685157 
1 1 1   12   49   10 o   15.528   4.6634   1.6520   1.0856   0.8970   1.3609   4.6295   5.3668   10.899   4.2803   20.157   8.2865 -9.258181 9.326703 
1 1 1   12   49   11 o   17.728   4.6725   3.1157   1.1887   1.9261   1.6005   6.5495   4.6203   13.527   4.7565   21.929   8.0438 -8.402196 9.344912 
1 1 1   12   49   12 o   14.108   4.2456   0.6372   1.3463  -1.2872   2.0705   4.2148   3.8492   9.6139   4.4674   18.602   7.2210 -8.988428 8.491167 
1 1 1   12   49   13 o   16.200   4.9156   2.1891   1.3829   1.2534   1.8002   5.2900   5.9658   12.317   4.8956   20.084   8.5256 -7.767256 9.831158 
1 1 1   12   49   14 o   15.702   4.7507   2.0675   1.3186   1.4285   1.7172   4.1810   5.6801   12.472   4.8268   18.932   8.1840 -6.460073 9.501401 
1 1 1   12   49   15 o   25.151   4.8764   7.6947   1.3405   6.5618   1.7388   11.508   5.8522   24.595   3.5348   25.708   9.0896 -1.113110 9.752707 
1 1 1   12   49   16 o   20.734   5.2870   5.3268   2.1995   5.3268   2.1995  ?   ?    20.734   5.2870  ?   ?       ?      ? 
1 1 1   12   49   17 o   11.625   5.0757   0.3717   2.2272   0.3717   2.2272  ?   ?    11.625   5.0757  ?   ?       ?      ? 
1 1 1   12   49   18 o   17.706   5.3664   3.9844   2.0644   3.9844   2.0644  ?   ?    17.706   5.3664  ?   ?       ?      ? 
1 1 1   12   49   19 o   9.7263   4.5745  -1.5299   2.3101  -1.5299   2.3101  ?   ?    9.7263   4.5745  ?   ?       ?      ? 
1 1 1   12   49   20 o   13.319   4.3407   0.6531   1.4076   1.0752   1.8002  -0.8602   6.4543   11.612   4.7907   15.026   7.2399 -3.413962 8.681422 
1 1 1   12   50    0 o   15.595   4.8008   0.5837   1.9368  -1.4868   3.3300   3.4621   4.6295   12.434   5.7346   18.756   7.7010 -6.321402 9.601592 
1 1 1   12   50    1 o   33.270   5.2624   14.608   2.5144   18.831   4.6571   9.6522   5.4651   40.477   5.7528   26.063   8.8133 14.41474 10.52471 
1 1 1   12   50    2 o   19.754   5.3925   4.1660   2.2847   6.2116   3.9291   1.3240   5.4589   21.985   7.4729   17.523   7.7763 4.461880 10.78494 
1 1 1   12   50    3 o   14.410   4.7364  -1.6681   2.3071  -1.6681   4.2516  -1.6681   5.0442   13.842   6.4203   14.979   6.9651 -1.136799 9.472796 
1 1 1   12   50    4 o   50.451   3.8549   29.054   2.6942   29.018   4.8660   29.098   6.0365   51.168   4.7549   49.733   6.0689 1.435604 7.709806 
1 1 1   12   50    5 o   13.876   4.3541  -1.3033   1.8931   1.9845   3.0935  -6.4881   4.8783   15.480   6.3153   12.271   5.9959 3.209034 8.708285 
1 1 1   12   50    6 o   16.149   4.9288  -0.0986   2.3196   3.9199   4.0120  -5.6064   5.4989   18.729   7.3511   13.570   6.5676 5.158908 9.857570 
1 1 1   12   50    7 o   20.215   5.3463   4.4937   2.2817   7.5940   4.2025   0.8110   4.9920   23.854   7.7268   16.576   7.3911 7.277037 10.69257 
1 1 1   12   50    8 o   18.059   5.3350   2.7290   2.3575   4.3530   3.9690   0.3533   5.8061   19.139   7.3528   16.979   7.7320 2.159237 10.66999 
1 1 1   12   50    9 o   13.353   4.1387   0.7652   1.0176   1.2165   1.2595  -1.1336   5.2992   11.369   4.1965   15.337   7.1347 -3.968224 8.277335 
1 1 1   12   50   10 o   13.954   4.5274   0.2790   1.4570  -0.6021   2.0060   2.6173   5.3238   10.140   4.5959   17.768   7.8018 -7.628052 9.054818 
1 1 1   12   50   11 o   16.265   4.6179   2.4399   1.2064   2.4975   1.5114   2.2118   5.9781   14.762   4.6158   17.769   7.9997 -3.006732 9.235836 
1 1 1   12   50   12 o   17.343   4.1182   3.1327   1.2679   4.4943   1.6773  -1.0844   5.1947   19.761   4.3610   14.926   6.9872 4.834859 8.236468 
1 1 1   12   50   13 o   12.627   4.0453   0.3271   1.2041   0.5499   1.6312  -0.3011   4.5988   10.676   4.4911   14.579   6.7296 -3.903399 8.090612 
1 1 1   12   50   14 o   18.128   4.7925   4.0337   1.5161   4.2025   2.0398   3.5451   5.9044   18.374   5.2735   17.882   8.0038 0.4918175 9.584920 
1 1 1   12   50   15 o   17.853   4.8280   3.6449   1.5828   4.1165   2.1105   2.2303   6.3314   18.218   5.4068   17.489   8.0003 0.7286606 9.655980 
1 1 1   12   50   16 o   12.635   5.0901   1.4285   1.9784   1.4285   1.9784  ?   ?    12.635   5.0901  ?   ?       ?      ? 
1 1 1   12   50   17 o   12.315   5.2116   1.0260   2.2180   1.0260   2.2180  ?   ?    12.315   5.2116  ?   ?       ?      ? 
1 1 1   12   50   18 o   15.137   5.3867   2.8201   2.0582   2.8201   2.0582  ?   ?    15.137   5.3867  ?   ?       ?      ? 
1 1 1   12   50   19 o   16.933   5.5481   3.8185   2.1658   3.8185   2.1658  ?   ?    16.933   5.5481  ?   ?       ?      ? 
1 1 1   12   51    0 o   20.553   5.9188   4.4343   2.6691   1.0813   4.5711   9.1392   6.4143   16.340   7.2007   24.765   9.3957 -8.425463 11.83763 
1 1 1   12   51    1 o   18.056   5.2526   1.8172   2.4575   5.6893   4.2271  -3.5604   5.8706   21.114   7.6989   14.997   7.1473 6.117373 10.50513 
1 1 1   12   51    2 o   25.752   5.8250   9.1096   2.3569   8.5770   4.0550   9.8488   5.6279   25.533   7.4703   25.972   8.9395 -0.4383869 11.64993 
1 1 1   12   51    3 o   38.480   5.3454   20.153   2.6146   24.287   4.3561   13.947   6.5403   46.908   4.6432   30.051   9.6298 16.85694 10.69080 
1 1 1   12   51    4 o   21.919   5.8347   6.1817   2.5306   3.2870   4.7432   9.4925   5.4251   18.380   7.6917   25.457   8.7756 -7.076073 11.66935 
1 1 1   12   51    5 f   14.462   4.6191   0.2436   1.7975   0.1843   2.7679   0.3533   5.1272   12.748   5.6112   16.177   7.3388 -3.428864 9.238179 
1 1 1   12   51    6 o   15.882   4.9761   0.2360   2.3598   3.0904   4.1441  -3.5389   5.4804   17.516   7.2507   14.247   6.8173 3.269460 9.952297 
1 1 1   12   51    7 o   21.863   5.5369   6.6716   2.1708   6.9151   3.7386   6.3345   5.1763   22.540   7.2865   21.185   8.3389 1.355318 11.07386 
1 1 1   12   51    8 o   18.343   4.8485   3.3156   1.9926   6.0641   3.0996  -1.6312   5.5787   21.544   6.5849   15.143   7.1182 6.400869 9.696918 
1 1 1   12   51    9 o   12.635   4.2390  -1.4845   1.6940  -0.7834   2.4422  -3.0720   5.5296   10.948   4.9933   14.321   6.8516 -3.373079 8.478079 
1 1 1   12   51   10 o   17.811   4.9278   2.9251   1.1244   1.3271   1.4100   9.2160   5.5511   11.786   4.4222   23.836   8.8077 -12.05041 9.855552 
1 1 1   12   51   11 o   20.022   4.5839   4.9129   1.2291   4.5957   1.6128   5.9290   5.1671   20.010   4.1674   20.034   8.1658 -0.2442360E-01 9.167705 
1 1 1   12   51   12 o   18.114   5.1188   3.9010   1.5588   2.1627   2.1596   8.4111   5.6033   14.154   5.4278   22.075   8.6802 -7.920769 10.23750 
1 1 1   12   51   13 o   14.210   4.5667   0.9192   1.2267  -0.2427   1.5821   4.9306   5.4620   9.3458   4.1641   19.074   8.1290 -9.727703 9.133484 
1 1 1   12   51   14 o   22.274   4.9907   6.4400   1.4198   5.3483   1.8862   9.7628   5.7416   21.252   4.5689   23.295   8.8742 -2.042749 9.981314 
1 1 1   12   51   15 o   15.280   4.4964   2.1157   1.4134   2.6573   1.8432   0.3348   6.0611   14.846   5.1154   15.714   7.3961 -0.8676834 8.992756 
1 1 1   12   51   16 o   14.740   5.1768   2.6204   1.8954   2.6204   1.8954  ?   ?    14.740   5.1768  ?   ?       ?      ? 
1 1 1   12   51   17 o   14.702   5.7483   2.5651   2.4484   2.5651   2.4484  ?   ?    14.702   5.7483  ?   ?       ?      ? 
1 1 1   12   52    0 o   19.207   5.8532   4.5373   2.4515   4.5373   2.4515  ?   ?    19.207   5.8532  ?   ?       ?      ? 
1 1 1   12   52    1 o   20.733   5.4439   5.5231   2.3093   7.9135   4.1226   2.4791   5.2500   23.809   7.6471   17.657   7.7502 6.152960 10.88776 
1 1 1   12   52    2 f   18.102   5.1681   2.7464   2.3174   6.5495   4.2824  -1.7388   5.0504   21.658   7.7636   14.546   6.8237 7.112178 10.33614 
1 1 1   12   52    3 o   16.220   4.5969   1.0172   1.9149   5.9075   3.7724  -4.0243   3.8891   20.884   7.3063   11.556   5.5808 9.327705 9.193878 
1 1 1   12   52    4 o   18.338   5.5288   3.6100   2.5170   3.4744   4.7002   3.7663   5.4190   18.027   7.6056   18.648   8.0266 -0.6203098 11.05765 
1 1 1   12   52    5 o   22.947   4.8051   6.2269   2.3181   12.743   4.0950  -2.2733   5.3422   31.378   6.7198   14.515   6.8703 16.86388 9.610219 
1 1 1   12   52    6 o   22.288   7.8336   7.2038   4.3407   7.2038   4.3407  ?   ?    22.288   7.8336  ?   ?       ?      ? 
1 1 1   12   52    7 o   15.973   6.9643   1.8555   4.1810   1.8555   4.1810  ?   ?    15.973   6.9643  ?   ?       ?      ? 
1 1 1   12   52    8 o   15.410   5.0396   0.3279   2.3723  -0.9677   3.8584   2.3962   6.1594   13.198   6.1194   17.623   8.0088 -4.425902 10.07914 
1 1 1   12   52    9 o   18.424   5.3051   4.1141   2.2346   1.0353   4.0888   7.8244   4.9275   14.856   6.6548   21.991   8.2637 -7.134554 10.61017 
1 1 1   12   52   10 o   17.003   4.4198   3.4453   1.2404   2.6143   1.8555   5.1210   3.7417   14.898   5.1325   19.109   7.1970 -4.210902 8.839648 
1 1 1   12   52   11 f   19.647   4.7387   4.5957   1.8432   4.5957   1.8432  ?   ?    19.647   4.7387  ?   ?       ?      ? 
1 1 1   12   52   12 o   11.501   4.6783   1.0138   1.6927   1.0138   1.6927  ?   ?    11.501   4.6783  ?   ?       ?      ? 
1 1 1   12   52   13 o   17.801   4.7998   3.8769   1.7480   3.8769   1.7480  ?   ?    17.801   4.7998  ?   ?       ?      ? 
1 1 1   12   52   14 o   13.957   5.3395   2.1688   2.0859   2.1688   2.0859  ?   ?    13.957   5.3395  ?   ?       ?      ? 
1 1 1   12   52   15 o   12.615   5.2558   1.3117   2.1995   1.3117   2.1995  ?   ?    12.615   5.2558  ?   ?       ?      ? 
1 1 1   12   53    0 o   24.679   5.2817   7.3175   2.5313   7.3175   2.5313  ?   ?    24.679   5.2817  ?   ?       ?      ? 
1 1 1   12   53    1 o   22.386   5.5601   7.2011   2.3688   10.104   4.4882   3.9567   5.0166   26.313   7.9002   18.459   7.8260 7.854256 11.12018 
1 1 1   12   53    2 o   14.790   4.2993   1.6259   1.5220   3.0136   2.6450  -0.2550   3.5850   16.157   6.0578   13.422   6.1023 2.735301 8.598579 
1 1 1   12   53    3 o   11.038   3.7824  -3.9615   1.8110  -4.1564   3.9967  -3.8001   3.3116   11.554   5.5933   10.522   5.0931 1.032671 7.564713 
1 1 1   12   53    4 o   13.054   4.2256  -0.2993   1.6724  -0.2550   4.1902  -0.3287   2.7832   14.140   6.4850   11.967   5.4193 2.172504 8.451211 
1 1 1   12   53    5 o   17.311   5.4129   2.9858   2.5116   2.1320   4.2394   4.2271   6.1624   16.002   6.9944   18.620   8.2628 -2.618418 10.82573 
1 1 1   12   53    6 o   17.302   7.2207   3.6311   4.1626   3.6311   4.1626  ?   ?    17.302   7.2207  ?   ?       ?      ? 
1 1 1   12   53    7 o   10.597   5.1802  -4.6879   3.6526  -4.6879   3.6526  ?   ?    10.597   5.1802  ?   ?       ?      ? 
1 1 1   12   53    8 o   16.925   7.1032   3.1580   4.0643   3.1580   4.0643  ?   ?    16.925   7.1032  ?   ?       ?      ? 
1 1 1   12   53    9 o   14.523   6.1558   1.7357   3.1027   1.7357   3.1027  ?   ?    14.523   6.1558  ?   ?       ?      ? 
1 1 1   12   53   10 o   22.272   2.8825   6.4928   0.8972   10.476   1.6312   1.6251   1.9937   31.568   2.5836   12.975   5.1537 18.59301 5.765059 
1 1 1   12   53   11 o   11.202   3.5944  -0.2836   1.2123  -0.7926   2.9245   0.0768   2.0705   11.581   5.3538   10.822   4.7976 0.7592497 7.188895 
1 1 1   12   53   12 o   9.3975   4.5572  -3.1857   2.6819  -3.1857   2.6819  ?   ?    9.3975   4.5572  ?   ?       ?      ? 
1 1 1   12   53   13 o   13.905   5.2833   2.1995   2.0306   2.1995   2.0306  ?   ?    13.905   5.2833  ?   ?       ?      ? 
1 1 1   12   53   14 f   12.141   5.1223   1.1305   2.1320   1.1305   2.1320  ?   ?    12.141   5.1223  ?   ?       ?      ? 
1 1 1   12   54    0 o   13.906   5.7064   1.7541   2.5405   1.7541   2.5405  ?   ?    13.906   5.7064  ?   ?       ?      ? 
1 1 1   12   54    1 o   7.1645   3.4718  -2.2211   1.5514  -2.2211   1.5514  ?   ?    7.1645   3.4718  ?   ?       ?      ? 
1 1 1   12   54    2 o   16.886   5.0970   1.8954   2.3182  -2.5897   4.4022   6.8843   4.8968   12.841   6.1361   20.931   8.1404 -8.090001 10.19406 
1 1 1   12   54    3 o   15.720   7.0369   1.4715   4.5650   1.4715   4.5650  ?   ?    15.720   7.0369  ?   ?       ?      ? 
1 1 1   12   54    4 o   12.187   4.0802  -1.1848   1.5693  -0.7864   4.6387  -1.3885   2.3716   14.250   6.6467   10.125   4.7342 4.124936 8.160373 
1 1 1   12   54    5 o   14.078   4.5486   0.3642   1.8253  -0.1229   2.8723   1.2134   5.0074   12.263   5.5316   15.893   7.2222 -3.630605 9.097177 
1 1 1   12   54    6 o   17.642   5.4006   3.6976   2.3928   2.3962   4.1042   5.5173   5.7385   16.000   6.9371   19.285   8.2792 -3.285544 10.80128 
1 1 1   12   54    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   54    8 o   11.110   5.4714  -5.7815   4.3438  -5.7815   4.3438  ?   ?    11.110   5.4714  ?   ?       ?      ? 
1 1 1   12   54    9 o   23.291   8.0160   8.9672   4.5251   8.9672   4.5251  ?   ?    23.291   8.0160  ?   ?       ?      ? 
1 1 1   12   54   10 o   9.2095   4.4682  -3.1273   2.5835  -3.1273   2.5835  ?   ?    9.2095   4.4682  ?   ?       ?      ? 
1 1 1   12   54   11 o   15.205   4.3249   2.5941   1.2546   4.6418   3.7110   1.5483   1.8954   17.825   7.0465   12.584   5.0166 5.240707 8.649852 
1 1 1   12   54   12 o   18.929   4.2486   4.0007   1.3075   10.878   3.8216   0.4239   1.9876   26.930   7.0232   10.929   4.7830 16.00106 8.497223 
1 1 1   12   55    0 o   22.548   4.7229   6.0856   2.0613   6.0856   2.0613  ?   ?    22.548   4.7229  ?   ?       ?      ? 
1 1 1   12   55    1 o   8.8580   4.3634  -4.2762   2.6941  -4.2762   2.6941  ?   ?    8.8580   4.3634  ?   ?       ?      ? 
1 1 1   12   55    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   55    3 o   10.721   5.3025  -6.2792   4.2086  -6.2792   4.2086  ?   ?    10.721   5.3025  ?   ?       ?      ? 
1 1 1   12   55    4 o   11.879   3.9788  -1.3622   1.6266  -1.1213   4.3653  -1.5053   2.5928   13.388   6.2942   10.370   4.8690 3.018262 7.957647 
1 1 1   12   55    5 o   17.497   4.7046   4.0648   1.6087   5.6433   3.5574   2.7617   2.9368   19.554   7.0693   15.440   6.2093 4.113869 9.409117 
1 1 1   12   55    6 f   17.954   8.0218   0.0000   0.0000  ?   ?    4.3192   5.9075  ?   ?    17.954   8.0218      ?      ? 
1 1 1   12   55    7 f   13.295   6.4911   0.0000   0.0000  ?   ?   -4.1841   5.6832  ?   ?    13.295   6.4911      ?      ? 
1 1 1   12   55    8 o   16.302   6.9179   3.2747   3.9260   3.2747   3.9260  ?   ?    16.302   6.9179  ?   ?       ?      ? 
1 1 1   12   55    9 o   23.212   8.1521   9.6553   4.7002   9.6553   4.7002  ?   ?    23.212   8.1521  ?   ?       ?      ? 
1 1 1   12   56    0 o   15.207   5.8099   2.7863   2.4668   2.7863   2.4668  ?   ?    15.207   5.8099  ?   ?       ?      ? 
1 1 1   12   56    1 o   17.926   5.5188   4.1656   2.1719   4.1656   2.1719  ?   ?    17.926   5.5188  ?   ?       ?      ? 
1 1 1   12   56    2 o   11.433   5.3497  -1.1366   3.0351  -1.1366   3.0351  ?   ?    11.433   5.3497  ?   ?       ?      ? 
1 1 1   12   56    3 o   12.628   6.0694  -2.5098   4.4667  -2.5098   4.4667  ?   ?    12.628   6.0694  ?   ?       ?      ? 
1 1 1   12   56    4 o   17.562   7.4008   4.4667   4.4421   4.4667   4.4421  ?   ?    17.562   7.4008  ?   ?       ?      ? 
1 1 1   12   56    5 f   11.036   5.0692   0.0000   0.0000  ?   ?   -0.5192   2.5713  ?   ?    11.036   5.0692      ?      ? 
1 1 1   13    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0    2 o  461.149   5.5453  2128.43   51.127  2128.43   51.127  2128.43   51.127  461.149   5.5453  461.149   5.5453 0.000000 0.000000 
1 1 1   13    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0    6 o  123.287   2.1456  152.147   5.2869  152.147   5.2869  152.147   5.2869  123.287   2.1456  123.287   2.1456 0.000000 0.000000 
1 1 1   13    0    7 o  224.923   2.9492  506.247   13.262  506.247   13.262  506.247   13.262  224.923   2.9492  224.923   2.9492 0.000000 0.000000 
1 1 1   13    0    8 o   27.670   1.9627   7.7722   1.0752   7.7722   1.0752   7.7722   1.0752   27.670   1.9627   27.670   1.9627 0.000000 0.000000 
1 1 1   13    0    9 f   5.8163   3.9056  -0.4055   1.2380  -0.4055   1.2380  -0.4055   1.2380   5.8163   3.9056   5.8163   3.9056 0.000000 0.000000 
1 1 1   13    0   10 o  334.964   4.3253  1123.21   28.966  1123.21   28.966  1123.21   28.966  334.964   4.3253  334.964   4.3253 0.000000 0.000000 
1 1 1   13    0   11 o  615.045   7.2222  3791.43   88.811  3791.43   88.811  3791.43   88.811  615.045   7.2222  615.045   7.2222 0.000000 0.000000 
1 1 1   13    0   12 o  225.061   3.1087  507.033   13.987  507.033   13.987  507.033   13.987  225.061   3.1087  225.061   3.1087 0.000000 0.000000 
1 1 1   13    0   13 o  108.119   2.2425  117.080   4.8445  117.080   4.8445  117.080   4.8445  108.119   2.2425  108.119   2.2425 0.000000 0.000000 
1 1 1   13    0   14 o  131.851   2.3070  174.062   6.0795  174.062   6.0795  174.062   6.0795  131.851   2.3070  131.851   2.3070 0.000000 0.000000 
1 1 1   13    0   15 o  106.613   1.9233  113.802   4.0980  113.802   4.0980  113.802   4.0980  106.613   1.9233  106.613   1.9233 0.000000 0.000000 
1 1 1   13    0   16 o   5.7154   3.8614  -0.4915   1.2442  -0.4915   1.2442  -0.4915   1.2442   5.7154   3.8614   5.7154   3.8614 0.000000 0.000000 
1 1 1   13    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   19 o   77.025   1.6688   59.428   2.5682   59.428   2.5682   59.428   2.5682   77.025   1.6688   77.025   1.6688 0.000000 0.000000 
1 1 1   13    0   20 o   51.392   2.0726   26.551   2.1228   26.551   2.1228   26.551   2.1228   51.392   2.0726   51.392   2.0726 0.000000 0.000000 
1 1 1   13    0   21 o  237.733   3.2939  566.243   15.655  566.243   15.655  566.243   15.655  237.733   3.2939  237.733   3.2939 0.000000 0.000000 
1 1 1   13    0   22 o   44.829   2.1208   20.244   1.8924   20.244   1.8924   20.244   1.8924   44.829   2.1208   44.829   2.1208 0.000000 0.000000 
1 1 1   13    0   23 o   88.080   1.6423   77.706   2.8907   77.706   2.8907   77.706   2.8907   88.080   1.6423   88.080   1.6423 0.000000 0.000000 
1 1 1   13    0   24 o   77.196   1.6871   59.723   2.6020   59.723   2.6020   59.723   2.6020   77.196   1.6871   77.196   1.6871 0.000000 0.000000 
1 1 1   13    0   25 o   7.5281   4.7852   0.2580   1.5299   0.2580   1.5299   0.2580   1.5299   7.5281   4.7852   7.5281   4.7852 0.000000 0.000000 
1 1 1   13    0   26 o  122.443   2.2233  150.371   5.4405  150.371   5.4405  150.371   5.4405  122.443   2.2233  122.443   2.2233 0.000000 0.000000 
1 1 1   13    0   27 o   68.066   1.6790   46.476   2.2825   46.476   2.2825   46.476   2.2825   68.066   1.6790   68.066   1.6790 0.000000 0.000000 
1 1 1   13    0   28 o   14.251   5.9103   2.8969   1.6681   2.8969   1.6681   2.8969   1.6681   14.251   5.9103   14.251   5.9103 0.000000 0.000000 
1 1 1   13    0   29 o   45.863   1.9840   21.206   1.8125   21.206   1.8125   21.206   1.8125   45.863   1.9840   45.863   1.9840 0.000000 0.000000 
1 1 1   13    0   30 o   42.782   2.0821   18.493   1.7725   18.493   1.7725   18.493   1.7725   42.782   2.0821   42.782   2.0821 0.000000 0.000000 
1 1 1   13    0   31 o   16.056   5.1835   3.3208   1.4653   3.3208   1.4653   3.3208   1.4653   16.056   5.1835   16.056   5.1835 0.000000 0.000000 
1 1 1   13    0   32 o   99.972   2.0500  100.565   4.0950  100.565   4.0950  100.565   4.0950   99.972   2.0500   99.972   2.0500 0.000000 0.000000 
1 1 1   13    0   33 o   35.769   2.6839   13.136   1.8985   13.136   1.8985   13.136   1.8985   35.769   2.6839   35.769   2.6839 0.000000 0.000000 
1 1 1   13    0   34 o   81.182   1.9855   66.447   3.2195   66.447   3.2195   66.447   3.2195   81.182   1.9855   81.182   1.9855 0.000000 0.000000 
1 1 1   13    0   35 o   27.170   3.4347   7.6370   1.8831   7.6370   1.8831   7.6370   1.8831   27.170   3.4347   27.170   3.4347 0.000000 0.000000 
1 1 1   13    0   36 o   45.376   2.8497   21.209   2.5651   21.209   2.5651   21.209   2.5651   45.376   2.8497   45.376   2.8497 0.000000 0.000000 
1 1 1   13    0   37 o   55.171   2.3732   31.030   2.6081   31.030   2.6081   31.030   2.6081   55.171   2.3732   55.171   2.3732 0.000000 0.000000 
1 1 1   13    0   38 o   12.388   6.7930   2.5928   2.3777   2.5928   2.3777   2.5928   2.3777   12.388   6.7930   12.388   6.7930 0.000000 0.000000 
1 1 1   13    0   39 o   8.0120   5.0486   0.5990   1.6681   0.5990   1.6681   0.5990   1.6681   8.0120   5.0486   8.0120   5.0486 0.000000 0.000000 
1 1 1   13    0   40 o   31.557   3.4449   10.758   2.1289   10.758   2.1289   10.758   2.1289   31.557   3.4449   31.557   3.4449 0.000000 0.000000 
1 1 1   13    0   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1    2 o  278.820   2.6913  777.482   10.609  752.375   20.847  803.500   21.602  274.239   3.8008  283.402   3.8112 -9.163879 5.382536 
1 1 1   13    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1    6 o  100.516   1.2492  101.005   1.7717  100.030   3.4007  102.064   3.6987  100.010   1.7002  101.021   1.8306 -1.010727 2.498374 
1 1 1   13    1    7 o  257.843   2.4622  664.870   8.9750  690.278   18.321  640.472   17.593  262.670   3.4875  253.016   3.4767 9.653366 4.924478 
1 1 1   13    1    8 o  236.494   2.2464  556.152   7.4506  605.973   16.469  514.993   13.606  246.101   3.3460  226.887   2.9984 19.21407 4.492866 
1 1 1   13    1    9 o  224.582   2.2375  504.516   7.1045  521.447   14.441  488.122   13.984  228.290   3.1630  220.875   3.1655 7.415390 4.474925 
1 1 1   13    1   10 o  415.222   3.4652  1726.62   20.348  1735.81   40.833  1717.49   40.560  416.324   4.9040  414.121   4.8971 2.202454 6.930400 
1 1 1   13    1   11 o  326.444   2.9423  1058.82   13.464  960.524   24.472  1179.06   29.934  309.750   3.9502  343.139   4.3617 -33.38977 5.884624 
1 1 1   13    1   12 o  210.324   2.2407  442.511   6.6591  470.870   13.655  415.518   12.998  216.898   3.1478  203.749   3.1896 13.14917 4.481325 
1 1 1   13    1   13 o  281.386   2.9140  793.312   11.594  784.250   23.298  802.289   23.080  279.781   4.1636  282.991   4.0779 -3.210236 5.827919 
1 1 1   13    1   14 o  125.613   1.5618  156.868   2.7562  174.419   6.0457  142.163   5.0657  132.027   2.2896  119.200   2.1249 12.82648 3.123666 
1 1 1   13    1   15 o  109.616   1.4649  120.186   2.2697  122.223   4.6510  118.244   4.4329  110.522   2.1041  108.710   2.0389 1.811615 2.929890 
1 1 1   13    1   16 o  145.676   1.6238  211.047   3.3263  184.197   6.1594  242.571   7.2315  135.668   2.2700  155.685   2.3225 -20.01736 3.247592 
1 1 1   13    1   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1   19 o  169.959   1.8741  286.877   4.4607  319.694   9.9686  260.300   8.0732  178.673   2.7896  161.246   2.5034 17.42708 3.748198 
1 1 1   13    1   20 o  123.336   1.5047  152.605   2.6162  141.189   5.2992  163.738   5.1671  118.764   2.2310  127.908   2.0199 -9.143875 3.009495 
1 1 1   13    1   21 o  147.707   1.7147  218.292   3.5693  222.471   7.5448  214.539   6.7738  149.038   2.5312  146.376   2.3138 2.662201 3.429375 
1 1 1   13    1   22 o   47.091   1.3750   22.039   0.9089   24.723   2.0060   19.814   1.6620   49.692   2.0184   44.490   1.8678 5.202206 2.750037 
1 1 1   13    1   23 o   82.832   1.2988   68.056   1.4980   75.221   3.4283   62.497   2.6604   86.658   1.9781   79.007   1.6836 7.650581 2.597583 
1 1 1   13    1   24 f  143.194   1.8015  205.934   3.6293  209.062   6.8936  202.457   7.6646  144.373   2.3874  142.015   2.6985 2.357971 3.603037 
1 1 1   13    1   25 o  119.293   1.5213  142.853   2.5643  148.599   5.1026  137.048   5.1548  121.716   2.0961  116.870   2.2054 4.845215 3.042578 
1 1 1   13    1   26 o   77.654   1.3069   59.923   1.4101   55.612   2.4945   65.529   3.2440   74.489   1.6744   80.818   2.0070 -6.328911 2.613730 
1 1 1   13    1   27 o   37.197   1.5638   14.329   0.7627   22.069   1.6404   7.6032   1.4254   46.909   1.7485   27.485   2.5931 19.42384 3.127516 
1 1 1   13    1   28 o   50.790   1.4525   25.978   1.0127   26.342   1.7848   25.501   2.3409   51.236   1.7418   50.343   2.3249 0.8930206 2.904980 
1 1 1   13    1   29 o   60.241   1.3941   36.038   1.1736   31.331   2.0982   42.013   2.6634   55.845   1.8786   64.637   2.0603 -8.792118 2.788152 
1 1 1   13    1   30 o   44.131   1.5106   19.464   0.9341   21.596   2.0797   17.725   1.6957   46.292   2.2463   41.970   2.0202 4.322159 3.021134 
1 1 1   13    1   31 o   58.625   1.2829   34.569   1.0631   33.374   2.0797   35.819   2.1750   57.590   1.8056   59.659   1.8228 -2.068947 2.565750 
1 1 1   13    1   32 o   84.054   1.4709   71.366   1.7467   71.627   3.5912   71.120   3.4007   84.181   2.1330   83.927   2.0260 0.2547226 2.941824 
1 1 1   13    1   33 o   61.198   1.5741   37.818   1.3568   42.876   2.9000   33.371   2.5498   65.025   2.2299   57.370   2.2222 7.655712 3.148107 
1 1 1   13    1   34 o   78.482   1.3989   62.331   1.5512   60.104   3.0044   64.709   3.2072   77.048   1.9497   79.916   2.0066 -2.867973 2.797817 
1 1 1   13    1   35 o   25.872   2.7932   7.2608   0.9759   8.6415   1.9200   5.8337   1.9845   28.784   3.3352   22.960   4.4815 5.824207 5.586345 
1 1 1   13    1   36 o   12.871   3.5783   1.2601   0.9666   2.0183   2.0214   0.5652   1.8524   14.289   5.3079   11.453   4.8005 2.835929 7.156698 
1 1 1   13    1   37 o   51.959   1.6346   27.660   1.1968   28.935   2.5467   26.530   2.2579   53.034   2.4010   50.886   2.2186 2.148003 3.269125 
1 1 1   13    1   38 o   53.660   1.8773   30.167   1.3781   31.119   2.4361   28.926   3.1734   54.974   2.2157   52.347   3.0311 2.627041 3.754584 
1 1 1   13    1   39 o   22.418   2.9993   5.6707   0.9251   4.4913   1.6742   7.1270   2.0675   19.597   4.3825   25.239   4.0958 -5.641888 5.998530 
1 1 1   13    1   40 o   36.933   2.1333   14.655   1.1025   15.133   2.0675   14.110   2.3624   37.800   2.7347   36.066   3.2750 1.734127 4.266676 
1 1 1   13    1   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2    1 o  363.307   6.4999  1321.49   47.229  1321.49   47.229  ?   ?   363.307   6.4999  ?   ?       ?      ? 
1 1 1   13    2    2 o  615.704   6.2699  3788.24   52.359  3866.14  126.443  3733.18   89.364  620.872   10.183  610.535   7.3185 10.33722 12.53988 
1 1 1   13    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2    5 o  182.043   1.9195  328.804   4.8986  368.744   10.896  296.184   8.8996  192.003   2.8375  172.082   2.5859 19.92119 3.839051 
1 1 1   13    2    6 o  215.409   2.0911  463.108   6.3334  480.676   13.655  447.913   11.812  219.207   3.1146  211.611   2.7909 7.595551 4.182135 
1 1 1   13    2    7 o   95.255   1.2799   89.633   1.7049   76.348   3.0566  106.389   3.8554   87.372   1.7492  103.138   1.8690 -15.76588 2.559876 
1 1 1   13    2    8 o  376.503   3.4296  1419.21   18.248  1423.08   35.761  1415.17   37.263  377.038   4.7424  375.969   4.9556 1.068848 6.859192 
1 1 1   13    2    9 o  152.068   1.6945  226.456   3.5719  280.928   8.4449  186.529   6.1901  167.580   2.5197  136.556   2.2665 31.02364 3.389061 
1 1 1   13    2   10 o  169.036   1.7488  285.902   4.1786  273.918   8.3128  298.014   8.4019  165.472   2.5118  172.599   2.4339 -7.127045 3.497633 
1 1 1   13    2   11 o  507.722   4.3322  2583.90   31.071  2550.18   60.254  2619.80   64.153  504.337   5.9736  511.106   6.2758 -6.769409 8.664308 
1 1 1   13    2   12 o  219.210   2.2985  480.722   7.1219  498.812   14.604  463.503   13.901  223.232   3.2711  215.188   3.2299 8.043320 4.597007 
1 1 1   13    2   13 f   67.878   1.2708   45.810   1.2121   53.864   2.6296   38.922   2.2487   73.379   1.7918   62.377   1.8025 11.00290 2.541582 
1 1 1   13    2   14 o  243.212   2.5778  588.542   8.7585  635.922   19.682  550.554   15.781  251.944   3.9061  234.480   3.3651 17.46474 5.155695 
1 1 1   13    2   15 o   16.271   2.6500   2.7143   0.6295   1.5606   1.2319   3.9199   1.2872   12.758   4.1843   19.785   3.2530 -7.027059 5.300018 
1 1 1   13    2   16 o  214.643   2.0782  461.315   6.3063  460.717   12.798  461.896   12.432  214.502   2.9832  214.785   2.8942 -0.2827454 4.156377 
1 1 1   13    2   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2   19 o  124.684   1.5826  155.474   2.7873  151.047   5.3821  160.229   5.7815  122.847   2.1906  126.521   2.2848 -3.673988 3.165272 
1 1 1   13    2   20 o   40.401   1.6471   16.409   0.9346   18.755   1.8801   14.091   1.8586   43.286   2.1717   37.515   2.4771 5.770809 3.294244 
1 1 1   13    2   21 o   98.076   1.3219   95.500   1.8185  107.716   4.0335   85.469   3.3116  103.738   1.9441   92.413   1.7917 11.32533 2.643831 
1 1 1   13    2   22 o   47.853   1.4214   22.939   0.9607   24.579   1.9415   21.332   1.9016   49.548   1.9592   46.157   2.0599 3.391598 2.842822 
1 1 1   13    2   23 o  130.623   1.4787  170.710   2.7256  164.865   5.2040  177.137   5.7231  128.286   2.0283  132.960   2.1522 -4.674301 2.957336 
1 1 1   13    2   24 o   53.965   1.3928   29.214   1.0561   29.688   1.9937   28.680   2.2456   54.438   1.8312   53.491   2.0991 0.9467278 2.785554 
1 1 1   13    2   25 o   65.205   1.1601   42.493   1.0672   46.802   2.2456   38.590   2.0337   68.348   1.6428   62.063   1.6384 6.284481 2.320150 
1 1 1   13    2   26 o  150.143   1.8756  227.241   3.9690  247.913   7.9196  206.472   7.9565  157.046   2.5214  143.241   2.7773 13.80455 3.751143 
1 1 1   13    2   27 o  104.570   1.3932  109.668   2.0588  115.298   4.2424  104.359   3.9997  107.174   1.9792  101.966   1.9613 5.207481 2.786403 
1 1 1   13    2   28 o   34.869   1.8985   13.084   0.8498   17.295   1.5636   8.0701   1.8616   41.504   1.8837   28.233   3.2969 13.27029 3.797069 
1 1 1   13    2   29 o   33.823   1.6919   11.151   0.7851   8.6323   1.3210   14.841   1.9354   29.282   2.2555   38.363   2.5224 -9.080278 3.383816 
1 1 1   13    2   30 o   18.692   3.0665   3.7346   0.7956   3.6311   1.6005   3.8369   1.5821   18.422   4.3984   18.961   4.2741 -0.5382671 6.133023 
1 1 1   13    2   31 o   19.613   2.7332   4.0842   0.7311   4.0765   1.4653   4.0919   1.4592   19.592   3.8776   19.635   3.8531 -0.4328537E-01 5.466495 
1 1 1   13    2   32 o   76.094   1.3610   58.410   1.4645   57.413   2.9123   59.419   2.9460   75.438   1.9302   76.749   1.9193 -1.310410 2.722017 
1 1 1   13    2   33 o   26.727   2.5810   7.3888   0.9696   7.7875   2.1012   7.0472   1.8002   27.342   3.8425   26.112   3.4470 1.229959 5.162056 
1 1 1   13    2   34 o   67.224   1.4154   45.632   1.3348   47.905   2.9215   43.721   2.4576   68.704   2.1261   65.745   1.8690 2.959328 2.830853 
1 1 1   13    2   35 o   23.459   2.7658   5.9102   0.8947   5.3514   1.7787   6.4758   1.8002   22.096   4.1771   24.821   3.6263 -2.725552 5.531581 
1 1 1   13    2   36 o   15.299   3.7231   2.5433   0.9788   2.2487   2.0951   2.8017   1.8371   14.806   5.4181   15.792   5.1080 -0.9859171 7.446271 
1 1 1   13    2   37 o   44.052   1.7151   19.777   1.0567   24.545   2.3501   15.882   1.9200   48.838   2.4060   39.267   2.4448 9.570721 3.430146 
1 1 1   13    2   38 o   35.427   2.0889   13.165   1.0337   12.644   1.8770   13.802   2.3009   34.799   2.6969   36.055   3.1909 -1.255386 4.177898 
1 1 1   13    2   39 o   23.597   3.4528   6.6306   1.1166   6.1870   2.4760   6.9949   2.0337   22.163   5.5844   25.031   4.0623 -2.867937 6.905648 
1 1 1   13    2   40 o   20.926   3.2883   5.2641   0.9489   4.8875   1.8616   5.6555   1.9354   20.098   4.7089   21.754   4.5910 -1.656475 6.576520 
1 1 1   13    2   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    1 o  188.570   2.1639  355.674   5.7705  354.527   11.474  356.834   11.609  188.264   3.0473  188.875   3.0732 -0.6111450 4.327888 
1 1 1   13    3    2 o  245.794   2.8295  603.727   9.3445  608.182   22.963  600.671   15.756  246.538   4.6571  245.050   3.2149 1.487640 5.659026 
1 1 1   13    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    5 f  383.251   3.4557  1469.94   18.729  1476.64   37.346  1463.20   37.571  384.128   4.8612  382.374   4.9128 1.753967 6.911344 
1 1 1   13    3    6 o  271.782   2.6725  734.401   10.210  820.205   22.321  662.071   18.816  286.317   3.8980  257.247   3.6572 29.06903 5.345015 
1 1 1   13    3    7 o  268.532   2.5496  719.417   9.6553  773.999   20.493  670.792   18.257  278.132   3.6841  258.931   3.5254 19.20053 5.099138 
1 1 1   13    3    8 o  249.286   2.2922  621.739   8.0807  625.907   16.239  617.610   16.085  250.117   3.2462  248.454   3.2370 1.663071 4.584318 
1 1 1   13    3    9 o  412.246   3.5425  1697.32   20.571  1789.98   43.997  1615.96   38.633  422.762   5.2035  401.731   4.8084 21.03119 7.085005 
1 1 1   13    3   10 o  624.645   5.3586  3910.54   47.203  4039.40   99.594  3794.44   89.733  634.331   7.8503  614.959   7.2959 19.37238 10.71715 
1 1 1   13    3   11 o  232.525   2.3398  539.841   7.6213  525.465   14.002  557.011   16.724  229.150   3.0552  235.900   3.5447 -6.749893 4.679680 
1 1 1   13    3   12 o  233.510   2.3880  545.760   7.8782  584.057   16.073  508.941   15.452  241.547   3.3270  225.473   3.4266 16.07436 4.776067 
1 1 1   13    3   13 o   61.207   1.0670   37.162   0.9077   27.501   1.6497   48.983   2.0183   52.434   1.5731   69.980   1.4421 -17.54604 2.134047 
1 1 1   13    3   14 o  231.469   2.3949  532.224   7.7733  598.241   17.268  478.175   14.137  244.405   3.5326  218.534   3.2346 25.87125 4.789764 
1 1 1   13    3   15 o  293.408   2.7755  862.891   11.513  880.831   22.874  844.713   23.178  296.489   3.8575  290.326   3.9918 6.162903 5.551067 
1 1 1   13    3   16 o  258.988   2.5270  672.229   9.2485  708.166   18.638  636.831   18.358  265.871   3.5051  252.106   3.6410 13.76437 5.053922 
1 1 1   13    3   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3   18 o  187.374   3.8184   0.0000   0.0000  ?   ?   351.879   14.309  ?   ?   187.374   3.8184      ?      ? 
1 1 1   13    3   19 o  213.378   2.0382  453.457   6.1179  504.609   13.296  409.857   11.333  224.453   2.9618  202.303   2.8009 22.15071 4.076414 
1 1 1   13    3   20 o  195.474   2.0772  382.127   5.7311  401.114   12.030  364.852   10.946  200.095   3.0061  190.852   2.8675 9.243118 4.154414 
1 1 1   13    3   21 o  187.316   1.8944  351.432   5.0150  371.331   10.208  332.215   9.8580  192.531   2.6511  182.101   2.7067 10.42941 3.788756 
1 1 1   13    3   22 o   13.620   3.8328   0.9748   1.0936   0.8970   1.9968   1.0691   2.4177   12.988   5.1580   14.253   5.6708 -1.264948 7.665686 
1 1 1   13    3   23 o   43.583   1.4671   19.000   0.8877   24.975   1.9261   13.892   1.6466   49.935   1.9287   37.231   2.2113 12.70312 2.934210 
1 1 1   13    3   24 o  175.161   1.8424  306.227   4.5251  330.833   9.9932  285.865   8.2698  181.519   2.7527  168.804   2.4495 12.71555 3.684748 
1 1 1   13    3   25 o   74.778   1.2087   55.014   1.2534   65.765   2.9522   47.081   2.1780   81.001   1.8223   68.555   1.5885 12.44621 2.417490 
1 1 1   13    3   26 o   67.456   1.3361   45.634   1.2739   43.380   2.5129   47.951   2.5835   65.764   1.9105   69.147   1.8682 -3.382744 2.672109 
1 1 1   13    3   27 o   59.834   1.2107   35.902   1.0221   35.856   1.9661   35.952   2.1289   59.801   1.6438   59.867   1.7780 -0.6596756E-01 2.421478 
1 1 1   13    3   28 o   15.253   2.7954   2.3538   0.6759   0.7496   1.3087   4.0673   1.3978   10.797   4.2065   19.708   3.6828 -8.910996 5.590821 
1 1 1   13    3   29 o   30.167   2.1926   9.2981   0.9150   9.9809   1.6804   8.4818   2.0091   31.443   2.6721   28.891   3.4770 2.551830 4.385156 
1 1 1   13    3   30 o  115.135   1.6098  133.643   2.6202  139.251   5.2900  128.139   5.1917  117.539   2.2503  112.731   2.3027 4.807854 3.219660 
1 1 1   13    3   31 o  126.513   1.6404  161.383   2.9289  151.228   5.5818  172.594   6.1624  122.356   2.2810  130.669   2.3580 -8.312859 3.280715 
1 1 1   13    3   32 o   81.997   1.4759   67.788   1.7061   71.181   3.6219   64.767   3.2256   83.903   2.1584   80.091   2.0137 3.812447 2.951886 
1 1 1   13    3   33 o   67.468   1.6031   45.754   1.5166   53.060   3.3731   39.785   2.7556   72.287   2.3331   62.649   2.1992 9.638966 3.206232 
1 1 1   13    3   34 o   52.134   1.7454   27.838   1.2564   26.800   2.8324   28.665   2.2579   51.124   2.7701   53.144   2.1243 -2.020370 3.490894 
1 1 1   13    3   35 o   35.399   1.9956   12.920   0.9940   11.065   1.9169   14.918   2.0644   32.719   2.9294   38.079   2.7107 -5.359997 3.991100 
1 1 1   13    3   36 o   22.275   2.5987   5.2921   0.7928   6.5894   1.7449   4.2117   1.4531   24.971   3.4938   19.578   3.8480 5.392698 5.197478 
1 1 1   13    3   37 o   66.969   1.4045   45.557   1.3179   48.215   2.9061   43.352   2.4115   68.660   2.1163   65.279   1.8471 3.381195 2.809011 
1 1 1   13    3   38 o   52.897   1.6865   28.980   1.2566   25.473   2.4607   32.640   2.5682   49.549   2.4831   56.246   2.2830 -6.696598 3.373094 
1 1 1   13    3   39 o   33.801   2.3194   12.372   1.0735   11.538   2.4299   13.031   1.9231   32.411   3.7486   35.191   2.7323 -2.779743 4.638713 
1 1 1   13    3   40 o   31.925   2.2793   10.722   1.0025   7.9749   1.7142   14.592   2.4146   27.192   3.1520   36.659   3.2933 -9.467663 4.558634 
1 1 1   13    4    0 o  473.644   4.2734  2245.26   28.618  2211.93   56.291  2279.73   58.211  470.074   5.9875  477.214   6.0991 -7.140808 8.546859 
1 1 1   13    4    1 o  214.947   2.1814  462.045   6.6294  446.727   13.065  477.825   13.458  211.331   3.0912  218.563   3.0788 -7.232132 4.362875 
1 1 1   13    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    4 o  525.084   9.2087   0.0000   0.0000  ?   ?   2764.16   96.706  ?   ?   525.084   9.2087      ?      ? 
1 1 1   13    4    5 o  277.561   2.5159  769.032   9.8195  797.595   21.157  744.293   18.324  282.353   3.7465  272.768   3.3590 9.585724 5.031818 
1 1 1   13    4    6 o  233.796   2.1308  545.416   7.0294  504.103   13.372  591.200   14.819  224.486   2.9784  243.105   3.0479 -18.61894 4.261567 
1 1 1   13    4    7 o  140.449   1.5931  197.380   3.1365  196.276   6.7799  198.331   5.8368  140.081   2.4200  140.817   2.0725 -0.7360992 3.186138 
1 1 1   13    4    8 o  132.341   1.5205  168.988   2.7525  226.213   6.8628  130.667   4.5957  150.384   2.2818  114.298   2.0104 36.08580 3.041085 
1 1 1   13    4    9 o  319.742   2.8705  1020.96   12.947  1082.57   27.387  965.729   24.554  328.861   4.1639  310.623   3.9525 18.23819 5.741071 
1 1 1   13    4   10 o  179.874   1.8473  321.723   4.6459  301.925   8.4019  346.211   10.393  173.727   2.4181  186.021   2.7934 -12.29349 3.694647 
1 1 1   13    4   11 o   76.027   1.2113   56.483   1.2751   74.302   3.0106   43.392   2.2118   86.189   1.7465   65.865   1.6791 20.32329 2.422700 
1 1 1   13    4   12 o  116.565   1.5282  134.780   2.4996  159.053   5.5112  114.635   4.5742  126.087   2.1855  107.044   2.1366 19.04299 3.056359 
1 1 1   13    4   13 o  355.417   3.3370  1264.73   16.694  1238.04   31.411  1295.00   35.629  351.465   4.4686  359.368   4.9572 -7.902405 6.673985 
1 1 1   13    4   14 o  203.636   2.1249  415.418   6.0981  409.113   12.746  421.202   11.692  202.142   3.1527  205.130   2.8499 -2.987564 4.249858 
1 1 1   13    4   15 o  101.664   1.3913  102.686   1.9854   92.968   3.6311  114.410   4.3807   96.396   1.8834  106.932   2.0483 -10.53563 2.782622 
1 1 1   13    4   16 o  147.281   1.7056  217.117   3.5468  216.797   7.3298  217.417   6.8721  147.172   2.4902  147.391   2.3312 -0.2189331 3.411135 
1 1 1   13    4   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4   18 o  253.565   2.5013  644.217   8.9693  646.072   18.023  642.379   17.854  253.926   3.5489  253.203   3.5257 0.7233734 5.002568 
1 1 1   13    4   19 o  230.931   2.3464  530.715   7.6041  482.853   13.898  588.542   16.792  219.535   3.1653  242.328   3.4646 -22.79369 4.692822 
1 1 1   13    4   20 o   73.456   1.3055   53.899   1.3498   55.695   2.8877   52.322   2.5344   74.601   1.9354   72.311   1.7524 2.289268 2.610910 
1 1 1   13    4   21 o   71.363   1.3134   50.892   1.3235   47.226   2.5467   54.860   2.7556   68.691   1.8537   74.035   1.8610 -5.343719 2.626718 
1 1 1   13    4   22 o  123.930   1.6195  151.891   2.7981  175.199   6.4174  133.872   4.9613  132.240   2.4264  115.619   2.1455 16.62116 3.238950 
1 1 1   13    4   23 o  110.903   1.5220  123.246   2.3782  139.862   4.9183  107.689   4.6049  118.148   2.0814  103.658   2.2212 14.48986 3.044008 
1 1 1   13    4   24 o   42.430   1.4398   18.038   0.8637   18.604   1.7603   17.492   1.6957   43.083   2.0428   41.776   2.0295 1.306885 2.879633 
1 1 1   13    4   25 o   63.064   1.4357   39.892   1.2793   42.412   2.5928   37.438   2.5252   65.033   1.9934   61.095   2.0666 3.938427 2.871349 
1 1 1   13    4   26 o   94.467   1.4558   89.562   1.9372   89.644   3.6864   89.472   4.0827   94.530   1.9499   94.405   2.1623 0.1252365 2.911638 
1 1 1   13    4   27 o   83.543   1.3311   70.156   1.5680   73.304   3.0597   66.847   3.2164   85.482   1.7897   81.603   1.9708 3.879280 2.662105 
1 1 1   13    4   28 o   50.153   1.4060   25.343   0.9916   23.823   2.0613   26.751   1.9108   48.685   2.1170   51.620   1.8508 -2.935738 2.811967 
1 1 1   13    4   29 o   34.238   1.6677   11.940   0.7947   13.677   1.5360   10.079   1.6466   36.874   2.0828   31.603   2.6051 5.270712 3.335355 
1 1 1   13    4   30 o   83.290   1.4808   69.661   1.7326   72.782   3.7601   66.994   3.2133   84.982   2.2123   81.599   1.9690 3.383339 2.961612 
1 1 1   13    4   31 o   84.136   1.4951   71.198   1.7613   74.060   3.8799   68.819   3.2256   85.625   2.2656   82.647   1.9514 2.978188 2.990184 
1 1 1   13    4   32 o   60.561   1.4245   36.965   1.2179   39.844   2.5498   34.333   2.3316   62.810   2.0298   58.313   1.9993 4.496895 2.849025 
1 1 1   13    4   33 o   15.673   3.4921   2.6051   0.8809   1.9569   1.9876   3.1212   1.5821   14.466   5.2788   16.879   4.5732 -2.412414 6.984278 
1 1 1   13    4   34 o   21.654   2.9990   4.9508   0.9201   9.2559   2.1873   1.8248   1.5882   29.761   3.6747   13.547   4.7406 16.21375 5.998085 
1 1 1   13    4   35 o   14.959   3.3031   2.4277   0.7961   3.0566   1.5360   1.7510   1.6527   16.538   4.5174   13.380   4.8204 3.158457 6.606260 
1 1 1   13    4   36 o   27.786   2.4810   8.1555   0.9433   8.0886   1.6466   8.2452   2.2088   27.875   2.9536   27.698   3.9872 0.1764584 4.962003 
1 1 1   13    4   37 o   14.810   3.5668   2.2658   0.9655   0.8049   2.3593   3.2778   1.6343   12.743   5.3830   16.877   4.6810 -4.134083 7.133637 
1 1 1   13    4   38 o   16.080   3.4414   2.9558   0.8254   2.3101   1.4039   3.8769   2.0029   14.239   4.4479   17.920   5.2525 -3.681026 6.882775 
1 1 1   13    4   39 o   41.386   1.9992   17.859   1.1422   16.337   1.9845   19.922   2.6911   39.566   2.5079   43.206   3.1142 -3.639809 3.998484 
1 1 1   13    4   40 o   35.634   2.4208   13.951   1.2003   12.859   2.5743   14.905   2.2487   33.981   3.7879   37.288   3.0153 -3.307163 4.841540 
1 1 1   13    5    0 o  387.230   3.5237  1500.59   19.295  1509.80   38.375  1491.27   38.805  388.428   4.9398  386.031   5.0262 2.396118 7.047323 
1 1 1   13    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    5    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    5    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    5    4 o  401.236   3.5269  1607.34   19.965  1511.70   37.908  1713.74   42.179  388.664   4.8768  413.808   5.0964 -25.14420 7.053793 
1 1 1   13    5    5 o  337.842   3.1569  1136.66   14.991  1230.09   32.671  1057.44   27.703  350.599   4.6593  325.084   4.2609 25.51471 6.313823 
1 1 1   13    5    6 o  346.164   3.2838  1198.62   16.068  1240.43   32.941  1158.81   31.368  352.052   4.6784  340.277   4.6092 11.77536 6.567542 
1 1 1   13    5    7 o  130.670   1.5736  170.554   2.9044  181.776   6.0334  160.137   5.6003  134.809   2.2378  126.532   2.2130 8.277901 3.147198 
1 1 1   13    5    8 f  171.280   1.8099  292.765   4.3742  313.967   9.2283  273.660   8.3159  177.160   2.6045  165.399   2.5139 11.76053 3.619816 
1 1 1   13    5    9 o  320.963   2.8537  1031.08   12.952  1051.40   26.130  1011.11   25.682  324.099   4.0312  317.827   4.0402 6.271973 5.707397 
1 1 1   13    5   10 o  126.934   1.4518  159.041   2.5725  187.051   5.8737  137.214   4.5773  136.745   2.1477  117.123   1.9540 19.62209 2.903571 
1 1 1   13    5   11 o  258.839   2.6297  670.857   9.6140  675.508   18.733  665.954   19.750  259.769   3.6057  257.908   3.8289 1.860779 5.259402 
1 1 1   13    5   12 o  152.623   1.7533  232.702   3.7781  245.671   7.9042  220.827   7.2376  156.689   2.5223  148.558   2.4360 8.130402 3.506537 
1 1 1   13    5   13 o  146.496   1.8070  213.739   3.7249  196.460   6.9181  233.896   8.0701  140.116   2.4687  152.876   2.6394 -12.76019 3.614030 
1 1 1   13    5   14 o  187.120   2.0876  348.440   5.4851  381.883   12.051  320.505   10.067  195.302   3.0853  178.938   2.8130 16.36411 4.175179 
1 1 1   13    5   15 o  284.801   2.8250  808.260   11.308  739.144   20.844  890.222   24.717  271.594   3.8373  298.009   4.1471 -26.41547 5.650021 
1 1 1   13    5   16 o  127.506   1.6056  161.334   2.8632  179.088   6.4358  147.106   5.1579  133.765   2.4056  121.246   2.1270 12.51970 3.211138 
1 1 1   13    5   17 o  265.623   3.0420  701.439   10.857  739.848   27.058  675.698   18.134  271.526   4.9826  259.719   3.4911 11.80765 6.083910 
1 1 1   13    5   18 o  225.305   2.1426  506.973   6.7899  485.631   12.660  531.661   14.644  220.222   2.8743  230.388   3.1782 -10.16611 4.285135 
1 1 1   13    5   19 o   48.391   1.2313   23.341   0.8394   21.572   1.5729   25.365   1.8002   46.433   1.6937   50.349   1.7877 -3.916348 2.462629 
1 1 1   13    5   20 o  233.223   2.3429  544.588   7.7184  584.438   15.965  507.291   14.942  241.475   3.3058  224.971   3.3209 16.50374 4.685782 
1 1 1   13    5   21 o  144.332   1.5573  208.668   3.1746  205.489   6.5065  211.697   6.1993  143.253   2.2710  145.412   2.1316 -2.159592 3.114680 
1 1 1   13    5   22 o   53.620   1.7939   28.477   1.3395   32.231   3.0781   25.584   2.3716   56.705   2.7142   50.535   2.3465 6.169796 3.587860 
1 1 1   13    5   23 o   38.983   1.5259   15.442   0.7856   14.211   1.9384   16.282   1.3210   37.640   2.5750   40.325   1.6379 -2.685555 3.051736 
1 1 1   13    5   24 o  126.959   1.5085  159.285   2.6677  186.771   6.1532  138.249   4.7094  136.470   2.2544  117.447   2.0049 19.02301 3.016943 
1 1 1   13    5   25 o  122.081   1.6859  149.635   2.9104  150.669   5.8829  148.623   5.7600  122.495   2.4013  121.668   2.3671 0.8274765 3.371832 
1 1 1   13    5   26 o  128.043   1.4755  164.308   2.6677  156.448   5.1149  172.877   5.5757  124.855   2.0483  131.230   2.1244 -6.374390 2.951042 
1 1 1   13    5   27 o   65.556   1.3081   43.062   1.1885   42.587   2.1228   43.665   2.7003   65.172   1.6286   65.940   2.0475 -0.7688065 2.616223 
1 1 1   13    5   28 o   74.775   1.3673   55.330   1.4141   49.607   2.4545   63.108   3.3362   70.310   1.7455   79.240   2.1051 -8.930458 2.734653 
1 1 1   13    5   29 o   74.474   1.3519   55.740   1.4238   56.168   2.8692   55.317   2.8262   74.757   1.9191   74.191   1.9047 0.5656509 2.703821 
1 1 1   13    5   30 f  118.933   1.5095  142.125   2.5247  148.562   5.4467  136.563   4.7063  121.391   2.2434  116.475   2.0203 4.916199 3.019055 
1 1 1   13    5   31 o   91.941   1.4498   85.282   1.8766   85.945   3.5697   84.548   3.9567   92.361   1.9325   91.521   2.1617 0.8397827 2.899511 
1 1 1   13    5   32 o   16.504   2.7878   2.9494   0.6824   1.6558   1.4807   4.0550   1.2657   13.118   4.5786   19.890   3.1816 -6.771792 5.575508 
1 1 1   13    5   33 o   48.965   1.6540   24.074   1.1336   28.717   2.5467   20.349   2.0429   53.153   2.3956   44.777   2.2812 8.375793 3.307985 
1 1 1   13    5   34 o   13.701   3.6025   1.6691   0.9388   2.0613   1.6681   1.1643   2.1473   14.189   4.8685   13.214   5.3114 0.9748831 7.205086 
1 1 1   13    5   35 o   29.236   2.1901   8.8907   0.9032   9.6246   1.8094   8.1592   1.8033   30.488   2.9675   27.985   3.2218 2.502195 4.380153 
1 1 1   13    5   36 o   30.844   2.3485   9.9772   1.0038   9.6983   1.7879   10.334   2.2886   30.525   2.9286   31.162   3.6721 -0.6370811 4.696910 
1 1 1   13    5   37 o   49.658   1.6824   25.561   1.1689   21.507   2.3470   29.583   2.3286   45.586   2.5743   53.729   2.1669 -8.143391 3.364889 
1 1 1   13    5   38 o   30.858   2.3942   10.264   1.0320   8.7337   2.0951   11.750   2.0337   28.382   3.6909   33.334   3.0505 -4.951553 4.788302 
1 1 1   13    5   39 o   35.051   2.2060   13.255   1.0467   14.199   1.8493   12.024   2.4115   36.895   2.5062   33.207   3.6310 3.688141 4.411952 
1 1 1   13    5   40 o   46.124   1.9831   22.525   1.2770   23.479   2.8416   21.747   2.3194   46.773   3.0377   45.474   2.5502 1.298409 3.966213 
1 1 1   13    6    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    6    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    6    3 o  150.641   3.0232   0.0000   0.0000  ?   ?   226.990   9.1085  ?   ?   150.641   3.0232      ?      ? 
1 1 1   13    6    4 o  342.383   3.1407  1172.53   15.199  1148.10   29.676  1198.17   31.156  338.732   4.3804  346.034   4.5019 -7.301910 6.281308 
1 1 1   13    6    5 o  303.569   4.0787  922.085   24.763  922.085   24.763  ?   ?   303.569   4.0787  ?   ?       ?      ? 
1 1 1   13    6    6 o  213.341   2.1056  455.596   6.3472  437.843   12.780  473.115   12.611  209.208   3.0543  217.475   2.8993 -8.267715 4.211237 
1 1 1   13    6    7 o  253.136   2.3532  636.280   8.3373  700.474   18.650  584.383   15.077  264.587   3.5244  241.684   3.1192 22.90236 4.706467 
1 1 1   13    6    8 o  286.249   2.5903  817.817   10.451  867.197   22.254  774.088   19.707  294.368   3.7799  278.129   3.5428 16.23828 5.180603 
1 1 1   13    6    9 o  127.124   1.4771  161.091   2.6299  154.921   4.8138  168.521   5.7969  124.453   1.9340  129.796   2.2331 -5.342751 2.954135 
1 1 1   13    6   10 o  259.092   2.5241  671.086   9.2369  643.445   17.790  700.938   19.212  253.553   3.5081  264.630   3.6300 -11.07724 5.048167 
1 1 1   13    6   11 o   62.155   1.2803   38.676   1.1220   37.881   2.3316   39.414   2.1627   61.538   1.8945   62.772   1.7226 -1.234455 2.560575 
1 1 1   13    6   12 o   80.380   1.2336   63.309   1.3762   81.767   3.2164   49.505   2.4054   90.410   1.7788   70.349   1.7096 20.06113 2.467133 
1 1 1   13    6   13 o  278.389   2.6876  776.299   10.580  776.711   21.031  775.882   21.292  278.466   3.7762  278.311   3.8252 0.1547241 5.375124 
1 1 1   13    6   14 o  125.910   1.6173  158.688   2.8764  147.699   5.6771  169.974   5.8307  121.489   2.3365  130.332   2.2368 -8.843353 3.234574 
1 1 1   13    6   15 o   69.710   1.2655   48.529   1.2455   51.631   2.6081   45.693   2.3839   71.838   1.8153   67.582   1.7637 4.256355 2.530985 
1 1 1   13    6   16 f  267.558   2.6409  717.208   9.9826  723.953   20.558  710.842   19.406  268.767   3.8245  266.349   3.6429 2.417664 5.281803 
1 1 1   13    6   17 o   86.103   1.7992   73.688   2.1770   85.217   4.7555   63.953   4.0151   92.270   2.5769   79.935   2.5115 12.33501 3.598339 
1 1 1   13    6   18 o  290.586   2.7886  846.479   11.453  890.981   23.283  803.392   22.542  298.109   3.9051  283.062   3.9819 15.04642 5.577165 
1 1 1   13    6   19 o  109.014   1.3542  117.191   2.0591   99.646   3.6495  139.905   4.7247   99.791   1.8286  118.237   1.9980 -18.44521 2.708454 
1 1 1   13    6   20 f  134.983   1.6700  182.333   3.1864  190.498   6.5188  174.526   6.2331  137.938   2.3629  132.029   2.3605 5.908752 3.339978 
1 1 1   13    6   21 f   96.851   1.3979   93.505   1.9072   85.380   3.5697  102.826   4.0950   92.355   1.9326  101.348   2.0203 -8.992561 2.795768 
1 1 1   13    6   22 o  145.358   1.8123  211.917   3.7178  216.262   7.2253  207.311   7.6585  146.908   2.4591  143.809   2.6627 3.098099 3.624568 
1 1 1   13    6   23 o  183.652   1.9474  338.532   5.0532  360.674   10.254  317.021   9.9625  189.585   2.7044  177.719   2.8029 11.86565 3.894871 
1 1 1   13    6   24 o   88.455   1.4562   78.199   1.7560   76.935   3.0228   79.952   4.1902   87.637   1.7246   89.273   2.3468 -1.636215 2.912393 
1 1 1   13    6   25 o  140.274   1.7184  197.726   3.4060  189.533   6.8413  205.848   6.7830  137.364   2.4902  143.185   2.3686 -5.820633 3.436791 
1 1 1   13    6   26 o   23.343   2.7250   5.9057   0.8190   4.0212   1.8186   7.4496   1.4899   19.482   4.7122   27.205   2.7383 -7.723705 5.450020 
1 1 1   13    6   27 o  107.782   1.5127  116.472   2.2867  120.032   4.9859  113.455   4.2240  109.266   2.2815  106.299   1.9869 2.967094 3.025379 
1 1 1   13    6   28 o   38.744   1.4272   15.079   0.7817   15.738   1.5852   14.438   1.5421   39.580   2.0025   37.908   2.0341 1.671993 2.854342 
1 1 1   13    6   29 o   74.222   1.4069   55.465   1.4445   56.003   2.5866   54.786   3.2717   74.679   1.7318   73.765   2.2176 0.9138107 2.813745 
1 1 1   13    6   30 o  109.994   1.5628  122.021   2.4291  128.185   4.8814  115.916   4.8353  112.779   2.1641  107.210   2.2551 5.568855 3.125520 
1 1 1   13    6   31 o   90.531   1.4688   82.262   1.8670   76.643   3.4314   88.968   4.0950   87.199   1.9676   93.864   2.1813 -6.664780 2.937627 
1 1 1   13    6   32 o   24.808   2.5284   6.6167   0.8195   7.8244   1.5022   5.1671   1.8033   27.715   2.7101   21.900   4.2693 5.815119 5.056803 
1 1 1   13    6   33 o   32.960   1.7600   11.063   0.8193   10.285   1.6189   11.861   1.6589   31.772   2.5477   34.148   2.4289 -2.376238 3.520043 
1 1 1   13    6   34 o   32.496   2.2810   10.856   1.0229   7.5755   1.8555   14.887   2.2794   26.986   3.4379   38.006   2.9988 -11.01998 4.562013 
1 1 1   13    6   35 o   43.933   1.8190   19.857   1.1273   18.579   2.2794   21.108   2.2303   42.482   2.6828   45.385   2.4571 -2.903236 3.637962 
1 1 1   13    6   36 o   35.488   2.5406   13.429   1.2661   14.810   2.4914   12.002   2.5743   37.502   3.3217   33.475   3.8452 4.027153 5.081269 
1 1 1   13    6   37 o   32.107   2.1187   10.799   0.9527   8.6968   1.8094   13.136   2.0122   28.732   3.1488   35.482   2.8355 -6.750132 4.237335 
1 1 1   13    6   38 o   13.396   3.6539   1.6633   1.0077   2.3501   1.9108   0.8970   2.1320   14.523   5.1879   12.269   5.1467 2.253864 7.307764 
1 1 1   13    6   39 o   24.842   3.5192   7.3319   1.2126   6.3560   2.4422   8.2944   2.4084   22.653   5.4490   27.030   4.4551 -4.377195 7.038432 
1 1 1   13    6   40 o   15.182   3.5047   2.7900   0.8601   2.4207   1.5944   3.2225   1.8678   14.272   4.7603   16.093   5.1451 -1.821733 7.009431 
1 1 1   13    7    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    7    2 o  378.795   4.8384  1434.37   25.871  1363.84   49.425  1511.84   54.285  369.052   6.6963  388.538   6.9858 -19.48535 9.676876 
1 1 1   13    7    3 o  588.825   4.8571  3458.96   40.236  3702.52   87.030  3249.53   74.834  607.992   7.1571  569.658   6.5683 38.33374 9.714292 
1 1 1   13    7    4 o  148.841   1.6366  221.451   3.4430  228.888   7.0656  214.382   6.7154  151.277   2.3353  146.405   2.2934 4.871597 3.273156 
1 1 1   13    7    5 o   72.380   1.1514   52.379   1.1720   52.639   2.5006   52.150   2.2057   72.548   1.7234   72.212   1.5272 0.3365097 2.302732 
1 1 1   13    7    6 o  305.624   2.7951  933.363   12.060  895.939   23.092  974.272   25.243  299.225   3.8587  312.022   4.0450 -12.79672 5.590289 
1 1 1   13    7    7 o  113.871   1.3861  127.240   2.1942  102.752   3.8461  159.765   5.1087  101.357   1.8973  126.385   2.0211 -25.02776 2.772115 
1 1 1   13    7    8 o  556.593   4.6482  3105.58   36.587  3112.21   72.899  3098.91   73.451  557.195   6.5416  555.990   6.6055 1.205261 9.296463 
1 1 1   13    7    9 o  262.828   2.5883  689.990   9.5988  655.143   18.266  728.583   20.229  255.854   3.5696  269.802   3.7489 -13.94814 5.176514 
1 1 1   13    7   10 o  268.872   2.6206  722.298   9.9442  686.036   18.963  762.279   20.908  261.796   3.6218  275.948   3.7884 -14.15182 5.241128 
1 1 1   13    7   11 o   20.298   2.0315   4.0055   0.5152   7.7906   1.3517   1.6742   0.8325   27.904   2.4220   12.692   3.2623 15.21214 4.063083 
1 1 1   13    7   12 o  175.914   1.9289  306.003   4.7460  361.482   10.721  261.937   8.5156  190.045   2.8207  161.784   2.6318 28.26086 3.857815 
1 1 1   13    7   13 o  154.685   1.6554  239.595   3.6171  232.384   7.3513  246.580   7.1209  152.389   2.4120  156.981   2.2681 -4.591766 3.310886 
1 1 1   13    7   14 f   22.590   1.5390   5.0833   0.4872   5.3975   1.0752   4.8230   0.8909   23.224   2.3148   21.955   2.0288 1.268867 3.078070 
1 1 1   13    7   15 o  213.647   2.2058  455.779   6.6422  485.861   14.162  429.207   12.509  220.258   3.2149  207.036   3.0210 13.22134 4.411550 
1 1 1   13    7   16 o  166.164   2.5953  276.292   6.0909  263.046   11.723  290.617   12.678  162.029   3.6175  170.299   3.7223 -8.270203 5.190558 
1 1 1   13    7   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    7   18 o  129.438   1.5511  165.917   2.7908  151.787   4.9275  184.372   6.4358  123.159   2.0005  135.717   2.3711 -12.55802 3.102211 
1 1 1   13    7   19 o  177.864   1.8091  316.668   4.5471  336.405   9.2774  297.695   8.9180  183.300   2.5307  172.427   2.5860 10.87314 3.618254 
1 1 1   13    7   20 o   79.071   1.2191   61.278   1.3362   75.461   3.1580   50.875   2.3163   86.836   1.8184   71.306   1.6242 15.52998 2.438135 
1 1 1   13    7   21 o  115.380   1.3945  133.180   2.2722  122.422   4.4175  144.574   4.6787  110.583   1.9974  120.176   1.9466 -9.592545 2.789034 
1 1 1   13    7   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    7   23 o   72.902   1.2348   53.238   1.2722   52.682   2.5897   53.775   2.5006   72.526   1.7854   73.279   1.7062 -0.7538757 2.469553 
1 1 1   13    7   24 o   51.790   1.2072   26.527   0.8736   22.717   1.5606   31.371   1.9845   47.624   1.6384   55.957   1.7733 -8.332630 2.414314 
1 1 1   13    7   25 o   92.725   1.3609   86.453   1.7733   82.139   3.7202   90.381   3.3884   90.491   2.0556   94.958   1.7842 -4.467728 2.721867 
1 1 1   13    7   26 o   79.473   1.4081   62.796   1.5694   54.396   2.8539   73.058   3.4867   73.631   1.9380   85.316   2.0434 -11.68522 2.816248 
1 1 1   13    7   27 o   48.781   1.4740   24.116   0.9924   25.737   1.8063   22.140   2.2026   50.646   1.7833   46.916   2.3474 3.730392 2.947951 
1 1 1   13    7   28 o  125.228   1.5315  157.108   2.7032  144.399   5.0842  171.537   5.7723  119.854   2.1210  130.603   2.2099 -10.74889 3.063015 
1 1 1   13    7   29 o   89.591   1.3564   80.619   1.7170   77.912   3.3270   83.506   3.5482   88.045   1.8894   91.137   1.9466 -3.091927 2.712738 
1 1 1   13    7   30 o  117.223   1.7866  139.527   2.9203  145.739   5.4159  132.259   6.3375  120.198   2.2529  114.249   2.7736 5.948807 3.573285 
1 1 1   13    7   31 o   59.020   1.4198   34.894   1.1764   31.663   2.1535   38.784   2.5928   56.050   1.9210   61.989   2.0913 -5.938713 2.839693 
1 1 1   13    7   32 o   12.975   3.3029   1.5323   0.7823   1.8524   1.4684   1.1674   1.6742   13.567   4.5684   12.382   4.7714 1.185575 6.605799 
1 1 1   13    7   33 o   29.024   1.9800   8.4252   0.7955   11.176   1.8739   6.3959   1.3824   33.039   2.8359   25.009   2.7638 8.030489 3.959914 
1 1 1   13    7   34 o   35.303   2.1218   12.831   1.0494   10.334   1.9845   15.633   2.2272   31.613   3.1388   38.993   2.8559 -7.380169 4.243562 
1 1 1   13    7   35 o   38.390   1.8981   15.170   1.0296   15.716   2.1258   14.656   1.9968   39.044   2.7223   37.736   2.6457 1.308006 3.796191 
1 1 1   13    7   36 o   37.605   2.3713   14.789   1.2037   8.9487   2.1412   22.287   2.7494   28.976   3.6948   46.234   2.9734 -17.25832 4.742597 
1 1 1   13    7   37 o   54.757   1.7274   30.989   1.3354   31.516   2.6020   30.434   2.7433   55.298   2.3527   54.216   2.5300 1.082798 3.454833 
1 1 1   13    7   38 o   24.967   2.9289   6.9952   0.9820   7.1025   1.7603   6.8598   2.2211   25.707   3.4237   24.228   4.7531 1.479231 5.857814 
1 1 1   13    7   39 o   17.897   3.3997   3.7474   1.0336   6.4788   2.0459   0.9585   2.0890   23.610   4.4946   12.185   5.1021 11.42536 6.799491 
1 1 1   13    7   40 o   14.564   3.8693   1.7805   1.2456   4.6848   2.5590  -0.9738   2.4269   18.663   6.0279   10.465   4.8528 8.197636 7.738564 
1 1 1   13    8    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    8    1 o  250.977   3.5674  629.445   12.570  643.789   27.212  617.131   23.363  253.618   5.3647  248.337   4.7038 5.281265 7.134834 
1 1 1   13    8    2 o  388.125   3.3386  1507.52   18.324  1499.68   36.793  1515.30   36.505  387.118   4.7522  389.132   4.6905 -2.014526 6.677155 
1 1 1   13    8    3 o  371.091   3.2565  1366.87   16.936  1233.01   30.732  1531.20   37.727  351.029   4.3775  391.152   4.8226 -40.12323 6.513010 
1 1 1   13    8    4 o   50.756   1.1663   25.263   0.8225   32.087   1.9169   20.134   1.4408   56.642   1.6921   44.869   1.6055 11.77376 2.332607 
1 1 1   13    8    5 o  168.297   1.7486  283.315   4.1617  284.658   8.2975  281.963   8.3497  168.697   2.4593  167.896   2.4866 0.8006744 3.497293 
1 1 1   13    8    6 o  329.030   2.9183  1083.56   13.577  1060.08   27.095  1107.15   27.215  325.455   4.1626  332.606   4.0912 -7.151062 5.836531 
1 1 1   13    8    7 f  144.964   1.5573  209.165   3.1776  190.501   5.9105  230.867   6.8721  138.005   2.1414  151.922   2.2617 -13.91713 3.114638 
1 1 1   13    8    8 o  195.324   1.9139  381.581   5.2855  371.690   10.399  391.806   10.749  192.751   2.6974  197.897   2.7158 -5.146423 3.827752 
1 1 1   13    8    9 o  195.262   1.9694  378.934   5.3805  411.706   12.024  352.392   9.7382  202.846   2.9638  187.679   2.5944 15.16699 3.938888 
1 1 1   13    8   10 o   93.445   1.5648   87.337   2.9245   87.337   2.9245  ?   ?    93.445   1.5648  ?   ?       ?      ? 
1 1 1   13    8   11 o  199.611   2.0522  398.724   5.7636  397.916   10.884  399.633   12.251  199.405   2.7291  199.816   3.0656 -0.4106598 4.104403 
1 1 1   13    8   12 o  228.194   2.3035  519.414   7.4090  572.964   15.805  472.160   13.947  239.221   3.3035  217.167   3.2111 22.05362 4.606988 
1 1 1   13    8   13 o   55.709   1.0875   30.159   0.8259   19.778   1.4100   44.839   1.9937   44.465   1.5856   66.953   1.4889 -22.48768 2.175053 
1 1 1   13    8   14 o  256.727   2.5322  658.468   9.1711  721.536   19.351  601.648   17.434  268.378   3.6051  245.076   3.5568 23.30283 5.064314 
1 1 1   13    8   15 o  123.408   1.4690  152.428   2.5622  154.291   5.0473  150.506   5.2040  124.176   2.0323  122.640   2.1216 1.535828 2.937968 
1 1 1   13    8   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    8   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    8   18 o  110.624   1.4690  122.358   2.2934  125.509   4.7985  119.473   4.3930  111.985   2.1425  109.264   2.0103 2.720764 2.937900 
1 1 1   13    8   19 o  101.719   1.3980  104.021   1.9974   94.492   4.1134  113.016   3.8830   97.164   2.1167  106.274   1.8269 -9.109985 2.796079 
1 1 1   13    8   20 o  190.836   1.9600  364.686   5.2632  367.454   11.200  362.232   9.9287  191.499   2.9244  190.172   2.6105 1.327072 3.920040 
1 1 1   13    8   21 o   25.271   2.3898   6.4653   0.8392   5.7969   1.8033   7.0472   1.5698   24.028   3.7524   26.513   2.9604 -2.485044 4.779606 
1 1 1   13    8   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    8   23 o  130.040   1.5387  169.460   2.8263  182.716   5.7846  156.795   5.5265  135.016   2.1422  125.064   2.2095 9.952576 3.077450 
1 1 1   13    8   24 o   58.213   1.2644   33.950   1.0397   34.204   2.1443   33.712   2.0183   58.421   1.8352   58.006   1.7397 0.4149437 2.528754 
1 1 1   13    8   25 o  109.182   1.4891  119.196   2.2921  107.935   4.3284  131.872   4.8722  103.722   2.0866  114.641   2.1250 -10.91898 2.978131 
1 1 1   13    8   26 o   63.639   1.3859   40.664   1.2371   40.317   2.6634   40.965   2.3101   63.369   2.1015   63.909   1.8074 -0.5406036 2.771817 
1 1 1   13    8   27 o   91.313   1.4097   83.745   1.8169   76.010   3.5512   91.847   3.7202   86.986   2.0413   95.639   1.9449 -8.653008 2.819474 
1 1 1   13    8   28 o   11.991   3.2833   0.8821   0.7903   0.3072   1.4070   1.6189   1.8033   10.199   4.2235   13.783   5.0282 -3.583673 6.566630 
1 1 1   13    8   29 o   71.109   1.3797   50.940   1.3804   49.051   2.8907   52.666   2.6419   69.820   2.0701   72.398   1.8246 -2.577354 2.759452 
1 1 1   13    8   30 o   33.140   2.1463   11.206   0.9991   9.6399   1.9845   12.795   2.0122   30.764   3.2254   35.517   2.8327 -4.752525 4.292676 
1 1 1   13    8   31 o   52.592   1.7212   27.857   1.2693   22.717   2.3531   33.875   2.7556   47.342   2.4852   57.842   2.3820 -10.50006 3.442421 
1 1 1   13    8   32 o   13.044   3.3623   1.4576   0.8133   0.6943   2.0490   1.9599   1.3486   12.382   5.1103   13.706   4.3709 -1.323545 6.724566 
1 1 1   13    8   33 o   55.058   1.6069   30.871   1.2456   28.818   2.5590   32.818   2.4269   53.219   2.4042   56.896   2.1327 -3.677643 3.213829 
1 1 1   13    8   34 o   33.558   2.1634   11.615   1.0224   10.067   1.9569   13.308   2.1412   31.193   3.1367   35.923   2.9802 -4.729887 4.326737 
1 1 1   13    8   35 o   41.324   1.7021   17.500   0.9729   17.526   1.7388   17.467   2.2088   41.478   2.0960   41.169   2.6825 0.3090630 3.404271 
1 1 1   13    8   36 o   11.224   3.4124   0.3420   0.9022   0.0829   1.4469   0.7711   2.3962   9.6107   4.1423   12.838   5.4240 -3.226915 6.824784 
1 1 1   13    8   37 f   32.977   2.4682   12.021   1.0799   8.7767   2.3562   14.767   1.9937   28.266   4.1679   37.688   2.6451 -9.421495 4.936357 
1 1 1   13    8   38 o   14.550   3.7295   2.2803   1.0222   1.3210   2.0398   3.2440   2.0490   12.714   5.1492   16.386   5.3965 -3.671741 7.458984 
1 1 1   13    8   39 o   32.882   2.1704   11.536   1.0064   11.330   2.0859   11.729   1.9446   32.502   3.2089   33.261   2.9232 -0.7597389 4.340728 
1 1 1   13    8   40 o   18.701   4.6893   4.4424   1.2888   7.6677   4.4421   3.1242   1.8155   21.535   7.8884   15.868   5.0726 5.667686 9.378596 
1 1 1   13    9    0 o  161.600   1.6655  259.947   3.7899  231.411   7.0840  292.777   8.1500  152.109   2.3286  171.092   2.3818 -18.98306 3.330948 
1 1 1   13    9    1 o  181.789   1.8155  330.467   4.6645  326.885   9.1146  334.221   9.5539  180.781   2.5209  182.797   2.6133 -2.015854 3.630989 
1 1 1   13    9    2 o   69.037   1.1563   46.993   1.1132   55.489   2.5559   40.437   1.9722   74.488   1.7157   63.587   1.5508 10.90028 2.312674 
1 1 1   13    9    3 o  513.895   4.4542  2635.50   32.263  2433.67   60.690  2864.55   68.880  492.981   6.1554  534.810   6.4397 -41.82895 8.908384 
1 1 1   13    9    4 o  100.272   1.2375  100.337   1.7510   91.263   3.3454  110.303   3.6741   95.526   1.7510  105.019   1.7493 -9.493111 2.475095 
1 1 1   13    9    5 o  218.040   2.9305  475.600   12.780  475.600   12.780  ?   ?   218.040   2.9305  ?   ?       ?      ? 
1 1 1   13    9    6 o  411.502   3.5225  1694.22   20.450  1726.93   42.848  1664.36   39.122  415.279   5.1590  407.725   4.7976 7.553802 7.044987 
1 1 1   13    9    7 o  239.572   2.2291  574.240   7.5430  575.468   15.538  573.081   14.660  239.818   3.2396  239.327   3.0627 0.4903107 4.458114 
1 1 1   13    9    8 o  306.273   2.8142  938.422   12.165  953.735   25.369  924.312   23.375  308.663   4.1094  303.884   3.8460 4.778595 5.628434 
1 1 1   13    9    9 o   46.877   1.2022   21.803   0.7891   17.584   1.4469   26.865   1.7357   41.929   1.7254   51.826   1.6745 -9.896935 2.404405 
1 1 1   13    9   10 f  230.620   2.3481  526.674   7.5149  483.486   13.216  583.606   17.421  219.797   3.0064  241.443   3.6077 -21.64587 4.696169 
1 1 1   13    9   11 o   94.603   1.3145   89.506   1.7580   88.031   3.4468   91.042   3.5881   93.808   1.8371   95.398   1.8806 -1.589760 2.629012 
1 1 1   13    9   12 o  160.598   1.7772  257.976   4.0346  247.972   7.8920  268.440   8.2545  157.414   2.5067  163.782   2.5200 -6.367416 3.554428 
1 1 1   13    9   13 f  151.285   1.7295  229.013   3.6969  227.819   7.2038  230.271   7.5940  150.883   2.3872  151.687   2.5032 -0.8041840 3.459013 
1 1 1   13    9   14 o  229.493   2.3219  525.700   7.5010  559.598   16.143  496.278   14.011  236.366   3.4149  222.620   3.1469 13.74684 4.643784 
1 1 1   13    9   15 o  179.026   1.8873  320.222   4.7680  337.944   10.039  304.192   9.0808  183.729   2.7321  174.322   2.6046 9.407288 3.774694 
1 1 1   13    9   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    9   17 o  117.160   1.7467  136.714   2.7988  132.910   4.8292  141.957   6.6570  115.247   2.0951  119.073   2.7954 -3.825737 3.493379 
1 1 1   13    9   18 o   55.091   1.3922   30.074   1.0612   40.910   2.3869   21.400   1.9108   63.940   1.8665   46.241   2.0661 17.69878 2.784374 
1 1 1   13    9   19 o  120.061   1.5392  143.585   2.6008  164.966   5.5910  124.987   4.8630  128.378   2.1776  111.744   2.1759 16.63345 3.078395 
1 1 1   13    9   20 o  125.920   1.6058  158.573   2.8550  164.469   5.9597  153.151   5.4804  128.160   2.3251  123.680   2.2156 4.480431 3.211672 
1 1 1   13    9   21 o  186.437   2.4523  347.716   6.2422  341.535   10.770  356.235   14.847  184.571   2.9177  188.303   3.9423 -3.731873 4.904564 
1 1 1   13    9   22 f  174.883   2.2029  309.514   5.2733  324.587   9.3573  290.052   12.082  179.908   2.6006  169.859   3.5565 10.04900 4.405894 
1 1 1   13    9   23 o   30.396   1.9970   9.3392   0.8498   10.291   1.6404   8.3159   1.7633   32.025   2.5612   28.767   3.0648 3.258184 3.994092 
1 1 1   13    9   24 o   85.943   1.2674   73.956   1.5391   70.459   2.9860   77.675   3.1764   83.850   1.7805   88.037   1.8040 -4.186615 2.534745 
1 1 1   13    9   25 o   75.834   1.3087   57.577   1.4016   60.982   2.9215   54.436   2.6941   77.984   1.8731   73.684   1.8282 4.299828 2.617390 
1 1 1   13    9   26 o   42.430   1.4395   18.087   0.8593   20.890   1.7756   15.458   1.6650   45.625   1.9459   39.235   2.1219 6.389889 2.879033 
1 1 1   13    9   27 o   36.606   1.6645   13.230   0.8464   10.989   1.4776   16.236   1.9814   33.056   2.2350   40.156   2.4672 -7.099941 3.328985 
1 1 1   13    9   28 o   41.959   1.6708   17.583   0.9799   19.406   2.2057   16.125   1.7633   43.881   2.5133   40.036   2.2022 3.845058 3.341562 
1 1 1   13    9   29 o   53.614   1.6335   28.980   1.2196   28.880   2.7095   29.061   2.2180   53.487   2.5328   53.740   2.0636 -0.2523460 3.267087 
1 1 1   13    9   30 o   68.057   1.4319   46.477   1.3528   48.381   3.0812   44.986   2.4115   69.242   2.2250   66.872   1.8031 2.369751 2.863826 
1 1 1   13    9   31 o   79.971   1.6912   64.684   1.9101   68.979   3.9782   60.718   3.6741   82.512   2.4107   77.430   2.3725 5.082382 3.382360 
1 1 1   13    9   32 o   37.474   1.9668   14.314   1.0355   14.813   2.2395   13.885   1.9261   38.033   2.9441   36.916   2.6088 1.116936 3.933691 
1 1 1   13    9   33 o   33.486   2.1573   11.634   1.0072   12.945   1.9292   10.202   2.1074   35.576   2.7114   31.396   3.3561 4.179638 4.314575 
1 1 1   13    9   34 f   14.693   3.1587   2.2912   0.7558   1.1121   1.9108   3.0628   1.2503   12.627   5.0358   16.760   3.8145 -4.133694 6.317464 
1 1 1   13    9   35 o   13.709   3.7173   1.6570   1.0068   2.1473   2.1596   1.2288   1.8862   14.748   5.4849   12.670   5.0190 2.078307 7.434652 
1 1 1   13    9   36 o   43.753   1.9284   19.836   1.1792   20.036   2.1780   19.599   2.5713   44.129   2.4678   43.377   2.9638 0.7514191 3.856754 
1 1 1   13    9   37 o   43.726   1.5788   19.747   0.9692   21.062   1.8647   18.324   2.0183   45.341   2.0563   42.112   2.3963 3.228664 3.157677 
1 1 1   13    9   38 o   51.239   1.9773   27.665   1.4310   28.210   2.8047   27.098   2.9215   51.837   2.7053   50.641   2.8845 1.196243 3.954651 
1 1 1   13    9   39 o   20.807   3.6128   5.2654   1.0408   5.9812   2.3808   4.7094   1.8493   21.806   5.4649   19.809   4.7271 1.996952 7.225693 
1 1 1   13    9   40 o   13.420   4.0759   1.2710   1.4095   0.5407   2.9307   1.9476   2.7156   12.735   5.6711   14.105   5.8559 -1.369811 8.151874 
1 1 1   13   10    0 o  573.170   6.1108  3314.73   47.605  3428.04   82.913  3161.95  111.790  584.988   7.0867  561.352   9.9572 23.63593 12.22162 
1 1 1   13   10    1 o  426.825   3.6516  1821.26   22.017  1724.64   42.486  1925.18   45.699  415.095   5.1176  438.556   5.2102 -23.46136 7.303129 
1 1 1   13   10    2 o  177.172   1.8067  305.352   4.3837  256.045   7.3667  377.813   10.826  159.998   2.3021  194.346   2.7852 -34.34760 3.613430 
1 1 1   13   10    3 o  290.046   2.5963  840.938   10.635  776.924   20.619  909.130   21.965  278.656   3.6998  301.436   3.6434 -22.78055 5.192526 
1 1 1   13   10    4 o   92.974   1.2759   86.465   1.6772   85.454   3.3823   87.460   3.3270   92.434   1.8296   93.513   1.7789 -1.079033 2.551799 
1 1 1   13   10    5 o  268.015   2.4997  716.866   9.4481  765.443   20.048  673.566   17.870  276.575   3.6243  259.454   3.4437 17.12100 4.999488 
1 1 1   13   10    6 o  324.235   2.9261  1047.52   13.320  1120.78   29.169  985.955   24.515  334.604   4.3587  313.867   3.9052 20.73727 5.852266 
1 1 1   13   10    7 o  475.873   4.0540  2269.46   27.269  2244.08   55.311  2294.14   53.788  473.230   5.8440  478.516   5.6203 -5.285950 8.108006 
1 1 1   13   10    8 o  232.081   2.1954  538.971   7.2054  542.370   14.417  535.575   14.405  232.813   3.0962  231.350   3.1132 1.463882 4.390725 
1 1 1   13   10    9 o  429.897   3.7083  1847.07   22.449  1759.87   42.096  1946.72   48.101  419.093   5.0222  440.701   5.4574 -21.60870 7.416576 
1 1 1   13   10   10 o  164.003   1.7659  268.991   4.0897  273.485   8.4849  264.809   7.8950  165.322   2.5662  162.684   2.4265 2.637802 3.531729 
1 1 1   13   10   11 o   69.886   1.1843   48.735   1.1646   56.697   2.4637   41.598   2.2088   75.286   1.6363   64.486   1.7126 10.80013 2.368605 
1 1 1   13   10   12 o  146.182   1.6917  213.753   3.4959  208.306   6.8444  219.439   7.1455  144.280   2.3719  148.084   2.4126 -3.803635 3.383322 
1 1 1   13   10   13 o  213.465   2.0960  456.195   6.3232  456.275   12.918  456.118   12.386  213.478   3.0255  213.451   2.9014 0.2636719E-01 4.191928 
1 1 1   13   10   14 f  197.660   2.0300  391.017   5.6727  403.931   11.566  378.587   11.133  200.861   2.8791  194.459   2.8625 6.402084 4.059991 
1 1 1   13   10   15 o  135.846   1.6366  184.592   3.1425  176.050   6.1440  193.536   6.4328  132.630   2.3162  139.061   2.3129 -6.430862 3.273296 
1 1 1   13   10   16 o  209.646   2.1582  439.749   6.3940  423.211   12.417  457.307   13.182  205.589   3.0199  213.704   3.0842 -8.115356 4.316435 
1 1 1   13   10   17 o  125.520   1.5135  153.808   2.6115  188.102   6.3621  129.930   4.4298  137.088   2.3204  113.951   1.9437 23.13737 3.026978 
1 1 1   13   10   18 o  204.415   2.2399  418.146   6.4606  431.416   13.560  406.069   12.340  207.496   3.2675  201.333   3.0646 6.163406 4.479776 
1 1 1   13   10   19 o   60.033   1.4256   36.041   1.2084   39.245   2.4945   33.030   2.3439   62.619   1.9918   57.447   2.0401 5.172829 2.851159 
1 1 1   13   10   20 o  145.587   1.6246  211.829   3.3386  199.499   6.3744  225.389   7.0103  141.151   2.2580  150.023   2.3364 -8.872910 3.249213 
1 1 1   13   10   21 o   48.627   1.6494   23.713   1.1225   29.033   2.3593   18.884   2.1412   53.842   2.1910   43.413   2.4660 10.42834 3.298744 
1 1 1   13   10   22 o  230.352   2.2189  532.526   7.2203  549.307   14.964  516.879   13.953  233.835   3.1996  226.868   3.0751 6.967453 4.437803 
1 1 1   13   10   23 o   19.695   2.5514   4.1663   0.6814   1.7695   1.3056   6.7830   1.4254   13.399   4.3034   25.991   2.7421 -12.59210 5.102791 
1 1 1   13   10   24 o   67.449   1.3443   45.651   1.2792   41.312   2.5221   50.117   2.5958   64.188   1.9646   70.709   1.8356 -6.521805 2.688701 
1 1 1   13   10   25 o   56.438   1.3103   31.801   1.0406   27.399   1.9507   36.833   2.2303   52.270   1.8660   60.606   1.8400 -8.336727 2.620582 
1 1 1   13   10   26 o   92.084   1.3035   85.050   1.6938   84.495   3.2563   85.650   3.5297   91.782   1.7739   92.385   1.9103 -0.6029129 2.606955 
1 1 1   13   10   27 o   78.854   1.2954   62.377   1.4427   57.637   2.8078   67.387   2.9676   75.771   1.8528   81.937   1.8109 -6.165993 2.590798 
1 1 1   13   10   28 o  109.218   1.5599  119.998   2.4032  107.326   4.6664  133.454   4.9551  103.258   2.2596  115.178   2.1511 -11.91997 3.119743 
1 1 1   13   10   29 o   31.566   2.1699   10.099   0.9645   10.242   2.0459   9.9717   1.8248   31.754   3.2215   31.378   2.9078 0.3767986 4.339741 
1 1 1   13   10   30 o   54.033   1.4211   29.409   1.0855   29.992   2.2149   28.849   2.1289   54.553   2.0300   53.512   1.9892 1.041187 2.842166 
1 1 1   13   10   31 o   46.175   1.6006   21.838   1.0190   28.342   2.1012   15.713   1.9784   52.997   1.9824   39.353   2.5136 13.64371 3.201288 
1 1 1   13   10   32 o   30.584   2.6372   10.497   0.9888   14.039   1.8217   6.2915   2.1627   37.157   2.4514   24.012   4.6700 13.14490 5.274315 
1 1 1   13   10   33 o   67.267   1.4403   45.922   1.3667   48.519   2.6941   43.248   2.7740   69.239   1.9455   65.295   2.1242 3.944229 2.880514 
1 1 1   13   10   34 f   22.291   3.1182   5.3854   0.9274   6.2915   2.1934   4.7217   1.6067   23.756   4.7846   20.826   4.0001 2.929947 6.236390 
1 1 1   13   10   35 o   23.229   3.3080   6.0777   1.0498   6.4297   2.1105   5.7293   2.0890   23.978   4.5652   22.479   4.7887 1.498453 6.616079 
1 1 1   13   10   36 o   30.132   2.1967   9.4654   0.9186   9.7659   2.0828   9.2283   1.6435   30.417   3.4237   29.847   2.7533 0.5703354 4.393456 
1 1 1   13   10   37 o   37.109   2.1501   14.526   1.1225   14.607   2.1289   14.435   2.3747   37.335   2.8511   36.883   3.2192 0.4517136 4.300183 
1 1 1   13   10   38 o   31.072   2.4978   10.564   1.0850   11.535   2.0859   9.5109   2.2610   32.810   3.1788   29.335   3.8537 3.474569 4.995583 
1 1 1   13   10   39 o   33.445   2.1918   12.002   1.0347   13.124   2.1197   10.933   2.0214   35.024   3.0260   31.866   3.1717 3.158510 4.383633 
1 1 1   13   10   40 o   13.173   4.1157   1.1052   1.2817   1.8924   4.0704   0.7434   1.8708   15.095   6.7048   11.251   4.7751 3.843283 8.231418 
1 1 1   13   11    0 o  123.989   1.3349  150.283   2.2879  185.641   5.4712  124.871   3.9322  136.240   2.0079  111.739   1.7595 24.50064 2.669792 
1 1 1   13   11    1 o   80.514   1.3067   62.287   1.4317   83.761   3.6342   48.329   2.3624   91.514   1.9856   69.515   1.6992 21.99906 2.613384 
1 1 1   13   11    2 o  111.346   1.2950  123.954   2.0373  132.388   4.1656  115.882   3.9875  115.052   1.8103  107.641   1.8522 7.411247 2.589972 
1 1 1   13   11    3 o   67.391   1.1258   42.673   1.0146   29.009   1.6220   65.498   2.7095   53.857   1.5059   80.926   1.6741 -27.06858 2.251687 
1 1 1   13   11    4 o   78.035   1.1324   57.453   1.1848   84.480   3.1519   41.174   1.8985   91.906   1.7147   64.163   1.4794 27.74274 2.264720 
1 1 1   13   11    5 o  140.880   1.4605  198.503   2.9053  198.998   6.0058  198.039   5.6279  141.049   2.1290  140.711   1.9998 0.3380280 2.920907 
1 1 1   13   11    6 o  234.027   2.2094  544.954   7.2753  478.746   13.532  621.938   15.735  218.741   3.0932  249.314   3.1556 -30.57266 4.418797 
1 1 1   13   11    7 o  212.267   1.9871  450.792   5.9648  449.175   11.849  452.431   12.012  211.884   2.7960  212.650   2.8243 -0.7655640 3.974192 
1 1 1   13   11    8 o  180.378   1.8992  324.499   4.8247  345.554   10.350  306.112   9.0378  185.838   2.7846  174.918   2.5834 10.92003 3.798424 
1 1 1   13   11    9 o  131.939   1.5196  174.098   2.8346  179.208   5.7692  169.163   5.5726  133.841   2.1552  130.036   2.1427 3.804993 3.039124 
1 1 1   13   11   10 o  154.253   1.8064  238.130   3.9391  236.286   7.9841  239.926   7.7752  153.662   2.5980  154.845   2.5107 -1.182770 3.612858 
1 1 1   13   11   11 o   52.655   1.0934   27.403   0.8018   31.119   1.8432   24.542   1.4193   55.776   1.6523   49.534   1.4326 6.241756 2.186899 
1 1 1   13   11   12 o  136.756   1.5406  187.027   2.9780  193.858   6.1071  180.526   5.8122  139.192   2.1938  134.321   2.1636 4.870560 3.081180 
1 1 1   13   11   13 o  197.994   1.9094  392.027   5.3356  402.570   11.164  382.375   10.221  200.536   2.7835  195.453   2.6146 5.082626 3.818853 
1 1 1   13   11   14 o  148.156   1.6336  219.732   3.4181  221.568   6.6539  217.792   7.0287  148.796   2.2359  147.516   2.3824 1.280579 3.267265 
1 1 1   13   11   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   11   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   11   17 o  156.651   1.7432  245.666   3.8611  245.023   7.7967  246.297   7.6493  156.446   2.4918  156.856   2.4383 -0.4101410 3.486339 
1 1 1   13   11   18 o   59.725   1.2995   35.639   1.0893   36.462   2.3624   34.935   2.0214   60.361   1.9569   59.089   1.7105 1.272129 2.599030 
1 1 1   13   11   19 f   56.282   1.4022   31.697   1.1151   31.414   2.1719   31.995   2.2917   56.025   1.9383   56.538   2.0267 -0.5131607 2.804396 
1 1 1   13   11   20 o   33.412   1.9525   11.354   0.9019   9.4986   1.9108   13.013   1.7080   30.779   3.1040   36.046   2.3693 -5.266582 3.904902 
1 1 1   13   11   21 o   78.967   1.7864   63.262   1.9526   70.367   3.6495   55.087   4.1994   83.816   2.1771   74.118   2.8329 9.698723 3.572866 
1 1 1   13   11   22 o   31.216   1.6285   9.6774   0.7044   13.034   1.5790   6.9734   1.2718   36.062   2.1893   26.371   2.4114 9.691391 3.256964 
1 1 1   13   11   23 o  127.480   1.5795  162.531   2.8340  155.311   5.2992  170.831   6.0918  124.462   2.1288  130.498   2.3340 -6.036285 3.159069 
1 1 1   13   11   24 o   78.277   1.3462   60.509   1.4683   71.965   3.3853   51.736   2.5928   84.711   1.9982   71.844   1.8045 12.86718 2.692354 
1 1 1   13   11   25 o  153.639   1.6942  237.008   3.6781  228.200   7.1301  246.393   7.5971  150.703   2.3656  156.575   2.4260 -5.872635 3.388462 
1 1 1   13   11   26 o   40.021   1.4390   16.081   0.8131   16.159   1.6835   16.008   1.5729   40.109   2.0986   39.933   1.9694 0.1767693 2.877948 
1 1 1   13   11   27 o   56.745   1.5139   31.972   1.1993   25.338   2.1596   40.259   2.6972   50.204   2.1508   63.286   2.1310 -13.08144 3.027734 
1 1 1   13   11   28 o   49.825   1.2484   25.015   0.8754   22.598   1.7725   27.375   1.7295   47.425   1.8688   52.224   1.6559 -4.798882 2.496853 
1 1 1   13   11   29 o   13.406   3.3356   1.5065   0.7735   0.6943   1.3025   2.6941   1.9046   10.621   4.1823   16.192   5.1975 -5.570739 6.671228 
1 1 1   13   11   30 o   13.545   3.0114   1.5348   0.7749   3.1427   1.3824  -0.5161   1.7633   17.119   4.0881   9.9709   4.4229 7.148171 6.022831 
1 1 1   13   11   31 o   58.130   1.4181   34.212   1.1609   36.861   2.2825   31.470   2.3624   60.458   1.8877   55.802   2.1168 4.656300 2.836189 
1 1 1   13   11   32 o   55.714   1.7223   32.091   1.3194   36.778   2.4699   26.717   2.8324   60.289   2.0484   51.139   2.7693 9.150589 3.444550 
1 1 1   13   11   33 o   31.340   2.2738   10.324   0.9788   8.5371   2.0951   11.892   1.8371   28.598   3.6630   34.082   2.6950 -5.484194 4.547620 
1 1 1   13   11   34 o   35.298   1.9721   12.963   0.9683   15.335   1.9139   10.534   1.9599   38.711   2.4720   31.886   3.0734 6.825497 3.944145 
1 1 1   13   11   35 o   26.745   2.2604   7.4792   0.8524   6.6417   1.6527   8.3712   1.7603   25.167   3.2836   28.323   3.1075 -3.156048 4.520860 
1 1 1   13   11   36 o   57.558   1.5605   33.979   1.2656   37.528   2.5467   30.474   2.5160   60.613   2.1008   54.503   2.3081 6.110722 3.120994 
1 1 1   13   11   37 o   15.252   3.6499   2.0095   1.1433   4.8753   2.2518  -0.9462   2.3224   19.977   5.4753   10.527   4.8279 9.450315 7.299832 
1 1 1   13   11   38 o   26.705   3.1063   8.2410   1.1105   5.4282   2.0859   11.443   2.3747   21.122   5.0074   32.288   3.6773 -11.16559 6.212616 
1 1 1   13   11   39 o   12.045   3.3740   1.3298   0.8416   1.4899   1.8893   1.2012   1.5176   12.586   5.0112   11.503   4.5192 1.082592 6.748009 
1 1 1   13   11   40 o   28.743   3.7940   10.587   1.4818   14.653   3.0505   6.7461   2.8815   35.532   4.2926   21.954   6.2571 13.57776 7.588042 
1 1 1   13   12    0 o  130.229   1.5072  168.368   2.7520  187.112   6.1102  153.007   5.0074  136.774   2.2337  123.685   2.0242 13.08913 3.014450 
1 1 1   13   12    1 o  300.047   2.7568  896.819   11.638  974.041   25.218  830.641   21.611  311.979   4.0416  288.115   3.7505 23.86407 5.513699 
1 1 1   13   12    2 o  158.057   1.6593  249.306   3.7000  225.577   7.0595  275.441   7.7752  150.172   2.3505  165.942   2.3428 -15.77019 3.318602 
1 1 1   13   12    3 o  310.628   2.7003  965.444   11.849  959.151   23.022  972.118   24.416  309.591   3.7181  311.665   3.9171 -2.073456 5.400683 
1 1 1   13   12    4 o  344.943   2.9780  1191.16   14.506  1186.51   29.921  1195.54   28.155  344.279   4.3455  345.608   4.0732 -1.328796 5.956060 
1 1 1   13   12    5 o  134.307   1.4994  176.608   2.7852  148.629   4.7985  215.316   6.6386  121.900   1.9682  146.714   2.2624 -24.81476 2.998723 
1 1 1   13   12    6 o  119.716   1.3806  143.442   2.3347  146.891   4.5834  139.862   4.7585  121.185   1.8911  118.248   2.0121 2.936684 2.761294 
1 1 1   13   12    7 o   73.991   1.1303   54.751   1.1826   55.938   2.3900   53.588   2.3409   74.785   1.5979   73.197   1.5990 1.587807 2.260576 
1 1 1   13   12    8 o  241.676   2.4101  583.947   8.2266  608.679   17.120  561.070   15.836  246.592   3.4714  236.760   3.3443 9.831909 4.820276 
1 1 1   13   12    9 o  305.479   3.0155  934.981   13.023  944.888   25.753  924.846   26.345  307.125   4.1925  303.832   4.3355 3.292786 6.031085 
1 1 1   13   12   10 o  271.651   2.5736  738.062   9.8750  701.835   19.022  777.172   20.536  264.733   3.5926  278.569   3.6860 -13.83621 5.147219 
1 1 1   13   12   11 o   14.538   2.1013   2.2709   0.4338   0.9462   0.8847   3.5451   0.8509   10.253   3.5430   18.823   2.2604 -8.569683 4.202628 
1 1 1   13   12   12 o  147.230   1.6042  216.919   3.3399  215.645   6.7154  218.179   6.6447  146.799   2.2873  147.660   2.2500 -0.8617401 3.208450 
1 1 1   13   12   13 o  185.150   1.9371  342.771   5.0607  353.310   10.620  333.177   9.6676  187.859   2.8266  182.441   2.6495 5.418701 3.874191 
1 1 1   13   12   14 o  179.583   1.7884  321.918   4.5300  347.253   9.5969  299.268   8.5801  186.254   2.5763  172.913   2.4810 13.34053 3.576716 
1 1 1   13   12   15 o  146.620   3.3429   0.0000   0.0000  ?   ?   215.313   9.8027  ?   ?   146.620   3.3429      ?      ? 
1 1 1   13   12   16 o  222.809   2.1007  497.046   6.6183  510.471   13.409  483.962   13.068  225.779   2.9695  219.839   2.9722 5.940689 4.201480 
1 1 1   13   12   17 f   54.991   1.2463   29.002   0.9316   39.702   2.3747   22.094   1.5329   62.989   1.8850   46.993   1.6310 15.99677 2.492662 
1 1 1   13   12   18 o  104.565   1.2968  108.976   1.9069  116.610   4.1349  102.442   3.5389  107.947   1.9153  101.183   1.7488 6.763885 2.593542 
1 1 1   13   12   19 o   46.446   1.4614   21.572   0.9570   19.092   1.8432   24.250   1.9907   43.672   2.1103   49.221   2.0222 -5.548912 2.922756 
1 1 1   13   12   20 o  136.540   1.6040  185.929   3.0771  175.171   5.6863  198.617   6.7062  132.264   2.1496  140.816   2.3812 -8.552063 3.207925 
1 1 1   13   12   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   12   22 o   86.623   1.3320   74.996   1.6204   89.493   3.4406   62.091   3.0628   94.523   1.8200   78.724   1.9453 15.79918 2.663929 
1 1 1   13   12   23 o  105.149   1.3916  110.807   2.0685  115.621   4.2025  106.141   4.0735  107.399   1.9565  102.899   1.9794 4.500061 2.783108 
1 1 1   13   12   24 o   80.915   1.3789   65.647   1.5772   62.782   3.1119   68.592   3.1979   79.123   1.9665   82.706   1.9333 -3.583511 2.757703 
1 1 1   13   12   25 o   45.926   1.4448   21.190   0.9370   19.817   1.8708   22.567   1.8770   44.429   2.1054   47.422   1.9790 -2.992790 2.889513 
1 1 1   13   12   26 o  115.871   1.6820  135.110   2.7529  125.808   5.4405  144.639   5.5726  111.816   2.4328  119.925   2.3234 -8.109482 3.364005 
1 1 1   13   12   27 o   61.069   1.3196   37.492   1.1374   34.738   2.2733   40.249   2.2764   58.813   1.9326   63.325   1.7974 -4.511932 2.639249 
1 1 1   13   12   28 o   65.480   1.4055   42.004   1.2676   34.554   2.1565   52.626   3.0751   58.644   1.8387   72.316   2.1261 -13.67170 2.810911 
1 1 1   13   12   29 f   58.288   1.3566   34.190   1.1139   34.305   2.1228   34.062   2.3439   58.410   1.8171   58.167   2.0148 0.2434540 2.713202 
1 1 1   13   12   30 o   33.803   2.2562   11.749   1.0615   9.1269   2.0736   14.500   2.1750   29.846   3.4739   37.761   2.8800 -7.914894 4.512418 
1 1 1   13   12   31 o   32.770   2.2001   10.974   1.0079   13.664   2.1565   8.6139   1.8924   36.573   2.9483   28.968   3.2663 7.604359 4.400109 
1 1 1   13   12   32 o   28.840   2.3894   8.4830   0.9508   11.726   2.1596   5.9320   1.6988   33.752   3.1993   23.928   3.5499 9.824045 4.778813 
1 1 1   13   12   33 o   43.727   1.8275   19.886   1.0857   22.029   1.9507   17.197   2.4484   46.594   2.0933   40.859   2.9961 5.735256 3.654944 
1 1 1   13   12   34 o   18.434   3.5400   3.8030   0.9576   2.6819   1.7572   5.1456   2.1043   15.602   4.9906   21.265   5.0220 -5.663010 7.080018 
1 1 1   13   12   35 o   22.975   2.9854   5.7683   0.9144   6.0303   2.1780   5.5787   1.5759   22.954   4.8897   22.995   3.4266 -0.4117012E-01 5.970824 
1 1 1   13   12   36 o   19.725   3.6556   4.5805   1.0352   4.9521   2.0613   4.2056   2.0797   20.590   5.0396   18.861   5.2968 1.728855 7.311184 
1 1 1   13   12   37 o   37.162   2.0261   14.415   1.0590   12.912   1.9599   16.183   2.3040   35.111   2.7911   39.213   2.9378 -4.101929 4.052249 
1 1 1   13   12   38 o   15.452   3.5441   2.7437   0.9751   1.1643   2.1719   4.0305   1.7695   12.594   5.2333   18.311   4.7806 -5.717153 7.088135 
1 1 1   13   12   39 o   32.656   2.1569   11.427   0.9943   12.432   2.0767   10.503   1.9077   34.031   3.0511   31.281   3.0494 2.750393 4.313704 
1 1 1   13   12   40 o   28.538   4.4903   11.799   1.8022   8.6354   4.2086   14.168   3.1519   22.555   7.7338   34.521   4.5651 -11.96570 8.980628 
1 1 1   13   13    0 o  131.443   1.4524  170.868   2.6696  149.591   4.7862  197.705   6.0365  122.296   1.9568  140.591   2.1468 -18.29556 2.904810 
1 1 1   13   13    1 o  673.249   6.8107  4499.00   60.549  4299.20   98.519  4817.60  157.102  654.721   7.5237  691.777   11.355 -37.05591 13.62137 
1 1 1   13   13    2 o  363.995   3.2457  1326.38   16.707  1312.86   33.211  1340.07   33.620  362.128   4.5856  365.861   4.5946 -3.732422 6.491397 
1 1 1   13   13    3 o  155.974   1.6067  243.011   3.5307  249.996   7.4987  236.796   6.6724  158.087   2.3717  153.861   2.1683 4.226257 3.213498 
1 1 1   13   13    4 o  116.194   1.2700  135.022   2.0857  134.314   4.0858  135.761   4.2609  115.883   1.7629  116.505   1.8286 -0.6216965 2.539998 
1 1 1   13   13    5 o   76.231   1.0723   57.538   1.1454   66.982   2.5590   49.886   2.0736   81.836   1.5635   70.625   1.4680 11.21076 2.144660 
1 1 1   13   13    6 o  162.165   1.6918  263.061   3.8786  252.475   7.6646  273.905   7.8520  158.862   2.4124  165.468   2.3727 -6.605988 3.383636 
1 1 1   13   13    7 o  156.810   1.6260  244.656   3.5818  266.775   7.8428  226.062   6.5925  163.295   2.4014  150.325   2.1928 12.97023 3.251923 
1 1 1   13   13    8 o   63.516   1.0864   39.191   0.9440   48.869   2.3409   32.649   1.5821   69.897   1.6745   57.134   1.3845 12.76309 2.172753 
1 1 1   13   13    9 o  147.980   1.6617  218.908   3.4715  213.396   6.6662  224.898   7.2438  146.040   2.2823  149.919   2.4159 -3.878922 3.323487 
1 1 1   13   13   10 f  210.601   2.1416  442.085   6.3336  417.008   11.674  471.828   13.845  204.112   2.8596  217.089   3.1889 -12.97731 4.283267 
1 1 1   13   13   11 o  149.234   1.6146  222.838   3.4073  220.619   6.7492  225.101   6.8813  148.485   2.2727  149.984   2.2940 -1.499802 3.229167 
1 1 1   13   13   12 o  115.927   1.3440  133.504   2.1838  147.247   4.8507  122.250   3.9721  121.312   1.9993  110.543   1.7966 10.76987 2.687920 
1 1 1   13   13   13 o  235.602   2.2321  555.352   7.4219  541.495   14.214  570.495   15.532  232.540   3.0563  238.664   3.2540 -6.123688 4.464192 
1 1 1   13   13   14 o   64.286   2.1623   0.0000   0.0000  ?   ?    41.355   2.7802  ?   ?    64.286   2.1623      ?      ? 
1 1 1   13   13   15 o  358.269   6.2281   0.0000   0.0000  ?   ?   1290.65   44.627  ?   ?   358.269   6.2281      ?      ? 
1 1 1   13   13   16 o  210.206   2.1209  442.586   6.3002  440.589   12.872  444.500   12.340  209.734   3.0686  210.677   2.9287 -0.9438171 4.241867 
1 1 1   13   13   17 o   25.070   2.3187   6.9294   0.6988   4.2885   1.6312   8.9088   1.2227   20.305   4.1601   29.836   2.0490 -9.530773 4.637361 
1 1 1   13   13   18 o  103.267   1.3417  106.717   1.9580  100.666   3.8584  112.951   3.9752  100.294   1.9236  106.240   1.8709 -5.945839 2.683317 
1 1 1   13   13   19 o   85.783   1.2658   73.359   1.5298   80.016   3.2809   67.544   2.8662   89.413   1.8347   82.153   1.7444 7.260155 2.531602 
1 1 1   13   13   20 o   91.829   1.3078   84.408   1.6971   84.741   3.4744   84.090   3.3178   92.004   1.8882   91.654   1.8099 0.3501129 2.615558 
1 1 1   13   13   21 o   66.930   1.3363   45.159   1.2518   52.921   2.5160   37.472   2.4914   72.700   1.7304   61.160   2.0368 11.54023 2.672582 
1 1 1   13   13   22 o  156.246   1.7443  243.924   3.8199  257.516   8.4111  232.615   6.9980  160.184   2.6255  152.307   2.2973 7.877533 3.488663 
1 1 1   13   13   23 o   10.166   2.8395   0.5759   0.5991   0.6789   1.0721   0.4454   1.3578   9.9823   3.8254   10.350   4.1973 -0.3676329 5.679006 
1 1 1   13   13   24 o  111.331   1.3533  123.691   2.1200  142.799   4.5588  107.081   3.9629  119.330   1.9102  103.333   1.9175 15.99718 2.706612 
1 1 1   13   13   25 o  109.345   1.4447  119.825   2.2274  115.679   4.2240  124.450   4.7124  107.363   1.9672  111.327   2.1165 -3.964500 2.889497 
1 1 1   13   13   26 o   98.228   1.3662   96.890   1.8967   91.942   3.7478  101.960   3.8400   95.684   1.9585  100.773   1.9053 -5.089401 2.732324 
1 1 1   13   13   27 o   38.198   1.7028   14.569   0.9095   13.302   1.6374   16.153   2.0459   36.361   2.2515   40.034   2.5553 -3.672729 3.405684 
1 1 1   13   13   28 o   97.971   1.3797   96.553   1.9068  106.810   3.8984   86.732   3.7325  103.083   1.8909   92.860   2.0097 10.22384 2.759438 
1 1 1   13   13   29 f   54.576   1.5253   30.348   1.1566   26.484   2.4545   33.792   2.1873   51.203   2.3969   57.949   1.8872 -6.745770 3.050674 
1 1 1   13   13   30 o   47.894   1.8585   23.282   1.2565   23.298   2.4299   23.264   2.6020   47.936   2.5346   47.852   2.7188 0.8415985E-01 3.716970 
1 1 1   13   13   31 o   32.127   1.9712   10.557   0.8916   9.3143   1.7664   11.824   1.8002   30.180   2.9265   34.074   2.6416 -3.893747 3.942382 
1 1 1   13   13   32 o   30.908   1.9213   9.7199   0.8209   9.4187   1.4500   10.113   1.8924   30.435   2.3821   31.381   3.0151 -0.9459934 3.842538 
1 1 1   13   13   33 o   32.957   2.0673   11.031   0.9518   9.1208   1.7019   13.455   2.1596   29.785   2.8570   36.130   2.9887 -6.345146 4.134544 
1 1 1   13   13   34 o   22.404   3.2280   5.7516   0.9680   4.2516   2.2395   6.8936   1.7050   19.131   5.5370   25.676   3.3201 -6.545748 6.456082 
1 1 1   13   13   35 o   18.553   3.3016   3.9020   0.9246   1.9507   1.7603   6.0611   1.9476   13.811   4.9748   23.296   4.3420 -9.484859 6.603168 
1 1 1   13   13   36 o   12.638   3.6643   0.9837   1.0688   0.1751   2.1688   1.7695   2.1074   11.501   5.0152   13.776   5.3439 -2.274682 7.328620 
1 1 1   13   13   37 o   12.433   3.4751   1.3107   0.8958   1.0322   2.1197   1.5145   1.5514   12.456   5.1726   12.410   4.6421 0.4563808E-01 6.950151 
1 1 1   13   13   38 o   16.397   3.3751   3.2123   0.8431   2.6296   1.7449   3.7571   1.6312   14.963   4.9800   17.830   4.5568 -2.867566 6.750140 
1 1 1   13   13   39 o   19.601   3.3168   4.4256   1.0344   1.4346   1.8309   8.3098   2.3777   12.393   4.9336   26.810   4.4343 -14.41770 6.633515 
1 1 1   13   14    0 f  168.527   1.6447  284.077   3.9195  280.879   7.7629  287.339   7.9165  167.569   2.3163  169.485   2.3355 -1.915741 3.289351 
1 1 1   13   14    1 o  236.800   2.2442  559.145   7.4881  602.462   16.024  521.143   14.057  245.376   3.2651  228.224   3.0798 17.15251 4.488400 
1 1 1   13   14    2 o  278.937   2.5288  778.669   9.9747  790.646   19.986  766.737   19.913  281.080   3.5553  276.795   3.5970 4.285004 5.057532 
1 1 1   13   14    3 o   79.294   1.0800   62.860   1.2107   60.368   2.3747   65.452   2.4699   77.691   1.5283   80.897   1.5266 -3.205452 2.160095 
1 1 1   13   14    4 o  278.157   2.5502  772.815   10.010  732.251   19.062  817.674   21.080  270.492   3.5235  285.823   3.6876 -15.33136 5.100365 
1 1 1   13   14    5 o   43.626   1.0857   19.241   0.6596   15.627   1.3332   22.779   1.3056   39.527   1.6865   47.724   1.3679 -8.196712 2.171471 
1 1 1   13   14    6 o   28.678   1.3214   8.2700   0.5314   6.9857   1.0568   9.5693   1.0691   26.426   1.9995   30.931   1.7282 -4.504250 2.642792 
1 1 1   13   14    7 o  341.871   2.9754  1170.51   14.382  1212.58   29.123  1129.47   28.413  347.941   4.1850  335.800   4.2306 12.14099 5.950822 
1 1 1   13   14    8 o   65.368   1.1679   41.871   1.0520   36.277   1.8002   49.736   2.5313   60.224   1.4946   70.512   1.7950 -10.28807 2.335749 
1 1 1   13   14    9 o   84.349   1.1601   70.998   1.3782   67.983   2.5897   74.428   2.9460   82.441   1.5706   86.258   1.7077 -3.817162 2.320165 
1 1 1   13   14   10 o  138.075   1.4443  190.717   2.8166  189.865   5.4620  191.625   5.8153  137.759   1.9825  138.392   2.1010 -0.6330872 2.888673 
1 1 1   13   14   11 o  201.139   2.0254  405.092   5.7582  423.158   11.588  387.247   11.446  205.601   2.8180  196.676   2.9099 8.924423 4.050760 
1 1 1   13   14   12 o  176.188   1.8452  310.657   4.5925  308.315   8.9211  313.141   9.4648  175.508   2.5415  176.868   2.6757 -1.359497 3.690321 
1 1 1   13   14   13 o  332.222   4.1883   0.0000   0.0000  ?   ?   1106.64   27.829  ?   ?   332.222   4.1883      ?      ? 
1 1 1   13   14   14 o  135.519   3.0988   0.0000   0.0000  ?   ?   183.905   8.3988  ?   ?   135.519   3.0988      ?      ? 
1 1 1   13   14   15 o  140.502   3.1529   0.0000   0.0000  ?   ?   197.708   8.8596  ?   ?   140.502   3.1529      ?      ? 
1 1 1   13   14   16 o   68.500   1.2536   46.458   1.2022   56.525   2.6788   38.262   2.1811   75.161   1.7820   61.839   1.7636 13.32268 2.507135 
1 1 1   13   14   17 o  103.685   1.3962  107.594   2.0460  107.916   4.0151  107.259   4.1718  103.845   1.9332  103.525   2.0149 0.3200378 2.792315 
1 1 1   13   14   18 o  102.835   1.4221  105.265   2.0506   98.362   3.7478  113.605   4.5281   99.138   1.8902  106.532   2.1253 -7.393791 2.844224 
1 1 1   13   14   19 f  232.040   2.2366  539.837   7.3379  522.544   14.500  557.555   14.856  228.276   3.1759  235.805   3.1501 -7.528778 4.473229 
1 1 1   13   14   20 o  125.122   1.6221  155.678   2.8420  142.842   5.1487  171.494   6.3437  119.421   2.1557  130.824   2.4245 -11.40267 3.244255 
1 1 1   13   14   21 o   31.272   1.7267   9.8083   0.7634   9.5109   1.5237   10.107   1.5299   30.796   2.4739   31.748   2.4094 -0.9525337 3.453306 
1 1 1   13   14   22 o   50.304   1.3171   25.379   0.9344   26.017   1.8094   24.699   1.9323   50.962   1.7753   49.646   1.9461 1.316299 2.634154 
1 1 1   13   14   23 o   58.427   1.3384   34.189   1.1039   37.475   2.2856   31.119   2.1350   61.141   1.8691   55.712   1.9161 5.429157 2.676757 
1 1 1   13   14   24 o   37.219   1.4658   14.033   0.7598   12.328   1.6036   15.569   1.4438   35.035   2.2885   39.403   1.8322 -4.367428 2.931575 
1 1 1   13   14   25 f  161.945   1.8936  264.096   4.3340  250.429   8.5678  278.086   8.7706  157.689   2.7167  166.202   2.6385 -8.512863 3.787110 
1 1 1   13   14   26 o   63.489   1.2061   39.923   1.0666   35.319   1.8862   45.914   2.4545   59.344   1.5892   67.633   1.8146 -8.288963 2.412112 
1 1 1   13   14   27 f   39.542   1.5439   15.745   0.8616   14.414   1.7050   17.105   1.7418   37.843   2.2527   41.241   2.1118 -3.397671 3.087722 
1 1 1   13   14   28 o   18.879   3.1656   3.8514   0.8490   4.9889   1.6620   2.6634   1.7357   21.760   3.9657   15.998   4.9353 5.762488 6.331155 
1 1 1   13   14   29 o   53.976   1.4337   29.183   1.0855   27.037   1.9845   31.774   2.3962   51.821   1.9148   56.132   2.1344 -4.310650 2.867414 
1 1 1   13   14   30 o   56.420   1.4330   32.190   1.1367   37.180   2.3316   27.442   2.2180   60.722   1.9199   52.118   2.1278 8.604099 2.865986 
1 1 1   13   14   31 o   26.830   2.4233   7.3625   0.9090   5.8522   1.6558   9.2006   2.0152   23.795   3.4793   29.865   3.3739 -6.069693 4.846543 
1 1 1   13   14   32 o   30.502   1.9697   9.5288   0.8484   10.273   1.7234   8.8074   1.6712   31.692   2.7190   29.312   2.8507 2.379637 3.939449 
1 1 1   13   14   33 o   39.771   1.8865   16.252   1.0561   15.495   2.1934   16.954   2.0367   38.817   2.8253   40.725   2.5006 -1.908619 3.772999 
1 1 1   13   14   34 o   10.642   3.4133  -0.4837   0.9706  -0.1444   1.4438  -1.1796   2.9614   9.2915   4.0715   11.992   5.4796 -2.700191 6.826662 
1 1 1   13   14   35 o   49.349   1.7547   24.679   1.2071   20.533   2.1350   30.072   2.7771   44.708   2.3878   53.990   2.5718 -9.282192 3.509384 
1 1 1   13   14   36 o   22.727   2.6231   5.5999   0.8101   7.3421   1.7756   4.1380   1.4899   26.261   3.3807   19.193   4.0117 7.068590 5.246248 
1 1 1   13   14   37 o   9.7863   3.1331  -0.4562   0.8959  -0.2335   1.4838  -0.7956   2.2610   9.1037   4.0454   10.469   4.7855 -1.365066 6.266268 
1 1 1   13   14   38 o   31.864   2.5307   11.053   1.1369   11.050   2.3747   11.056   2.1811   31.739   3.7409   31.988   3.4093 -0.2492008 5.061371 
1 1 1   13   14   39 o   32.770   2.5749   11.854   1.1792   9.3696   2.2241   14.656   2.5098   28.944   3.8421   36.597   3.4290 -7.652767 5.149751 
1 1 1   13   15    0 o  307.050   2.7842  943.208   12.061  931.802   23.108  955.662   25.230  305.120   3.7866  308.980   4.0828 -3.859863 5.568496 
1 1 1   13   15    1 o  190.132   1.9183  360.608   5.1434  335.708   9.7198  388.592   10.924  183.183   2.6530  197.080   2.7715 -13.89711 3.836613 
1 1 1   13   15    2 o  298.469   2.6417  889.990   11.114  926.628   23.584  857.336   21.019  304.258   3.8756  292.681   3.5907 11.57684 5.283330 
1 1 1   13   15    3 o  192.293   1.8615  367.592   5.0330  320.041   9.3174  423.453   10.946  178.855   2.6047  205.730   2.6602 -26.87473 3.723044 
1 1 1   13   15    4 o  398.644   3.4116  1591.86   19.233  1583.83   38.302  1599.96   38.633  397.635   4.8162  399.652   4.8334 -2.016571 6.823285 
1 1 1   13   15    5 o  154.570   2.1435  239.008   6.6263  239.008   6.6263  ?   ?   154.570   2.1435  ?   ?       ?      ? 
1 1 1   13   15    6 o  164.491   1.7807  270.619   4.1350  267.586   7.9657  273.893   8.5985  163.536   2.4355  165.446   2.5986 -1.909714 3.561480 
1 1 1   13   15    7 o  148.185   1.6791  219.880   3.4971  222.317   6.5987  217.132   7.4404  149.065   2.2133  147.305   2.5255 1.760040 3.358131 
1 1 1   13   15    8 o   98.822   1.3866   97.797   1.9351  101.981   3.8246   93.512   3.9168  100.965   1.8940   96.679   2.0257 4.286217 2.773208 
1 1 1   13   15    9 o  151.882   2.5293   0.0000   0.0000  ?   ?   230.857   7.6831  ?   ?   151.882   2.5293      ?      ? 
1 1 1   13   15   10 o  179.963   1.8456  320.331   4.6082  291.505   8.0855  358.533   10.715  170.674   2.3687  189.252   2.8309 -18.57866 3.691176 
1 1 1   13   15   11 o   23.333   1.8513   5.4488   0.6050   6.6539   1.2780   4.3653   1.1489   25.784   2.4782   20.882   2.7509 4.901901 3.702566 
1 1 1   13   15   12 o   60.905   1.1300   36.201   0.9513   46.077   2.2764   29.110   1.6343   67.866   1.6771   53.945   1.5148 13.92105 2.259925 
1 1 1   13   15   13 o   72.156   2.1606   0.0000   0.0000  ?   ?    52.101   3.1181  ?   ?    72.156   2.1606      ?      ? 
1 1 1   13   15   14 o  137.255   3.0853   0.0000   0.0000  ?   ?   188.645   8.4695  ?   ?   137.255   3.0853      ?      ? 
1 1 1   13   15   15 f  144.201   1.6096  207.617   3.2740  195.689   6.2054  220.938   6.9304  139.831   2.2189  148.572   2.3324 -8.740738 3.219227 
1 1 1   13   15   16 o  149.474   1.6341  223.583   3.4462  200.663   6.6970  247.880   7.0994  141.581   2.3651  157.367   2.2557 -15.78552 3.268275 
1 1 1   13   15   17 o   37.267   1.3913   14.130   0.6945   21.043   1.5084   8.2299   1.2872   45.860   1.6445   28.673   2.2446 17.18717 2.782532 
1 1 1   13   15   18 o   47.138   1.2075   21.921   0.7938   18.807   1.4070   25.952   1.8217   43.353   1.6227   50.923   1.7887 -7.570564 2.415057 
1 1 1   13   15   19 o  165.311   2.1195  273.716   4.8396  271.730   8.5832  276.283   11.096  164.678   2.6060  165.944   3.3433 -1.266724 4.239008 
1 1 1   13   15   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   15   21 o   67.798   1.2720   46.208   1.2112   48.943   2.3224   43.226   2.5313   69.911   1.6610   65.686   1.9269 4.225517 2.543941 
1 1 1   13   15   22 o   86.879   1.3038   75.644   1.6011   79.294   3.2348   72.066   3.1703   88.957   1.8182   84.800   1.8693 4.156395 2.607681 
1 1 1   13   15   23 o   20.932   2.6422   4.4964   0.7632   4.4759   1.4561   4.5189   1.6036   21.065   3.4563   20.800   3.9975 0.2651024 5.284479 
1 1 1   13   15   24 o  108.531   1.4163  116.470   2.1445   98.052   3.8062  140.240   4.9121   98.861   1.9250  118.200   2.0779 -19.33881 2.832548 
1 1 1   13   15   25 o   34.578   1.5722   12.018   0.7688   11.839   1.5391   12.196   1.5360   34.320   2.2422   34.836   2.2046 -0.5156326 3.144491 
1 1 1   13   15   26 o   70.257   1.3691   49.371   1.3526   46.350   2.5098   52.903   2.9338   67.949   1.8469   72.565   2.0215 -4.616341 2.738100 
1 1 1   13   15   27 o   21.189   2.9173   4.6998   0.8318   5.1886   1.8831   4.3131   1.4899   22.125   4.4120   20.254   3.8179 1.870905 5.834596 
1 1 1   13   15   28 o  132.514   1.6952  177.039   3.1733  171.921   6.1317  182.529   6.5771  130.554   2.3483  134.473   2.4455 -3.918549 3.390472 
1 1 1   13   15   29 o   12.795   3.4549   1.1727   0.8881   1.7265   1.6036   0.4854   1.9907   13.547   4.7613   12.042   5.0075 1.504819 6.909756 
1 1 1   13   15   30 o   50.962   1.6113   26.197   1.1568   28.201   2.4791   24.444   2.1688   52.764   2.3492   49.161   2.2059 3.603050 3.222543 
1 1 1   13   15   31 o   41.933   1.7475   17.428   1.0104   22.029   2.4422   14.180   1.7234   46.487   2.6268   37.379   2.3053 9.108002 3.494956 
1 1 1   13   15   32 f   35.033   2.2723   12.723   1.1042   13.105   2.0091   12.257   2.4515   35.751   2.8098   34.315   3.5720 1.435947 4.544672 
1 1 1   13   15   33 o   21.777   3.0152   5.1793   0.9029   5.6678   1.7142   4.6356   1.9077   23.228   3.6898   20.325   4.7698 2.903257 6.030413 
1 1 1   13   15   34 o   19.496   3.8576   4.4416   1.1046   4.4175   2.1627   4.4667   2.2579   19.470   5.3790   19.523   5.5308 -0.5307198E-01 7.715116 
1 1 1   13   15   35 o   15.847   3.5909   2.7895   0.9306   1.9599   1.8033   3.6741   1.9231   13.894   5.0322   17.801   5.1241 -3.906947 7.181865 
1 1 1   13   15   36 o   24.345   2.7680   6.7995   0.8737   4.1472   1.7818   9.3512   1.7142   18.822   4.7341   29.868   2.8696 -11.04659 5.535909 
1 1 1   13   15   37 f   13.713   3.9213   1.1193   1.3113   2.8355   2.1258  -1.6435   3.4222   15.464   5.4773   11.963   5.6129 3.500660 7.842506 
1 1 1   13   15   38 o   19.991   3.3095   4.7025   0.9055   3.8738   1.5913   5.7969   2.1012   18.096   4.4272   21.886   4.9204 -3.789965 6.618916 
1 1 1   13   15   39 o   17.969   3.7691   4.0476   1.0168   3.0228   1.7940   5.3883   2.3470   15.618   5.0475   20.321   5.5989 -4.702867 7.538202 
1 1 1   13   16    0 o  160.088   1.5818  255.792   3.5696  244.107   6.7430  268.935   7.5848  156.214   2.1583  163.962   2.3130 -7.748001 3.163523 
1 1 1   13   16    1 o  200.411   1.9747  401.527   5.5899  413.820   11.597  390.088   10.792  203.367   2.8512  197.455   2.7328 5.912704 3.949338 
1 1 1   13   16    2 o  176.402   1.7236  311.225   4.2983  305.599   8.4265  317.082   8.7736  174.777   2.4106  178.028   2.4641 -3.251709 3.447179 
1 1 1   13   16    3 o  273.505   2.5209  748.594   9.7482  732.595   19.154  765.176   19.851  270.532   3.5400  276.478   3.5900 -5.946564 5.041842 
1 1 1   13   16    4 o  397.543   3.4803  1583.72   19.566  1593.03   39.057  1574.38   39.208  398.717   4.8979  396.368   4.9459 2.348816 6.960681 
1 1 1   13   16    5 o  196.318   2.0089  385.559   5.5751  402.211   11.373  369.546   10.936  200.475   2.8364  192.161   2.8456 8.313370 4.017788 
1 1 1   13   16    6 o  166.382   1.8114  277.046   4.2616  282.056   8.5156  272.028   8.5309  167.888   2.5361  164.875   2.5871 3.013458 3.622814 
1 1 1   13   16    7 o  318.676   2.9534  1016.89   13.301  1048.50   27.375  987.014   25.872  323.482   4.2312  313.870   4.1215 9.612030 5.906790 
1 1 1   13   16    8 o  203.016   2.0441  412.214   5.8641  391.148   11.397  434.540   12.079  197.678   2.8827  208.353   2.8987 -10.67528 4.088118 
1 1 1   13   16    9 o  208.110   2.0674  433.565   6.0809  433.462   12.408  433.665   11.925  208.081   2.9815  208.138   2.8648 -0.5761719E-01 4.134772 
1 1 1   13   16   10 o   59.713   1.0610   35.594   0.8938   37.564   1.8862   33.820   1.6988   61.280   1.5390   58.146   1.4608 3.133728 2.121915 
1 1 1   13   16   11 o  143.336   1.5363  204.210   3.0919  185.211   5.6648  227.042   6.8075  136.049   2.0819  150.623   2.2598 -14.57393 3.072605 
1 1 1   13   16   12 f   62.264   1.1178   38.540   0.9787   34.213   1.8094   43.638   2.1320   58.481   1.5470   66.046   1.6140 -7.564701 2.235669 
1 1 1   13   16   13 o   72.425   1.7329   52.867   1.7562   58.353   3.3853   46.952   3.6495   76.362   2.2166   68.488   2.6644 7.874863 3.465883 
1 1 1   13   16   14 o  133.317   2.8101   0.0000   0.0000  ?   ?   177.952   7.4926  ?   ?   133.317   2.8101      ?      ? 
1 1 1   13   16   15 o   33.879   1.4992   11.395   0.7047   12.306   1.6251   10.697   1.2442   35.063   2.3174   32.695   1.9027 2.368370 2.998378 
1 1 1   13   16   16 o   94.108   1.2586   88.355   1.6687   83.451   3.1334   93.942   3.5697   91.325   1.7155   96.892   1.8421 -5.566277 2.517213 
1 1 1   13   16   17 o  112.016   1.4418  125.254   2.2729  119.869   4.2486  131.448   4.8875  109.439   1.9411  114.593   2.1326 -5.153709 2.883678 
1 1 1   13   16   18 o   28.305   1.6539   8.0806   0.6534   6.4389   1.2841   9.7812   1.3302   25.353   2.5324   31.256   2.1279 -5.902790 3.307708 
1 1 1   13   16   19 o  133.270   1.7159  177.979   3.2333  174.247   6.4850  181.690   6.4481  131.873   2.4588  134.667   2.3941 -2.794052 3.431814 
1 1 1   13   16   20 o   50.892   1.2509   25.854   0.8945   27.187   1.9415   24.714   1.6589   52.101   1.8632   49.682   1.6695 2.418457 2.501745 
1 1 1   13   16   21 o   55.376   1.2480   30.697   0.9762   28.422   1.9016   33.098   2.0060   53.267   1.7849   57.484   1.7448 -4.216797 2.496080 
1 1 1   13   16   22 o   54.465   1.2543   29.720   0.9657   30.149   1.9753   29.310   1.8893   54.847   1.8007   54.082   1.7467 0.7647018 2.508678 
1 1 1   13   16   23 o   76.388   1.2565   58.367   1.3548   54.162   2.5866   62.991   2.8447   73.507   1.7594   79.268   1.7943 -5.761276 2.513011 
1 1 1   13   16   24 o   51.921   1.3489   26.991   0.9886   29.270   2.0736   24.914   1.8893   54.011   1.9196   49.832   1.8957 4.178802 2.697855 
1 1 1   13   16   25 o  127.532   1.4867  163.293   2.6763  159.722   5.1364  167.178   5.5880  126.096   2.0367  128.968   2.1664 -2.871323 2.973460 
1 1 1   13   16   26 o   23.210   2.9132   5.7177   0.9123   7.4035   1.8125   4.0090   1.8371   27.032   3.3525   19.387   4.7652 7.644703 5.826310 
1 1 1   13   16   27 o  107.951   1.5383  116.766   2.3265  110.552   4.2486  124.287   5.1425  104.839   2.0262  111.063   2.3151 -6.223831 3.076608 
1 1 1   13   16   28 o   28.643   2.2850   8.5445   0.8872   6.9704   1.9630   9.8427   1.6189   26.091   3.7619   31.196   2.5948 -5.104910 4.569958 
1 1 1   13   16   29 o   37.257   1.5585   14.033   0.8179   13.732   1.7111   14.309   1.5667   36.853   2.3215   37.661   2.0800 -0.8076820 3.117054 
1 1 1   13   16   30 o   57.660   1.5625   33.849   1.2569   36.074   2.3562   31.304   2.6941   59.775   1.9709   55.546   2.4251 4.228729 3.125031 
1 1 1   13   16   31 o   18.382   3.1937   3.6903   0.8186   3.4560   1.4991   3.9721   1.8033   17.796   4.2619   18.967   4.7577 -1.171057 6.387397 
1 1 1   13   16   32 o   41.227   2.0705   17.776   1.1751   20.804   2.2364   14.423   2.4760   45.153   2.4765   37.301   3.3190 7.852097 4.141096 
1 1 1   13   16   33 f   15.340   3.3695   2.5782   0.8215   2.0429   1.7234   3.0659   1.5698   14.115   4.9383   16.564   4.5856 -2.448339 6.739089 
1 1 1   13   16   34 o   15.382   2.9442   2.5645   0.7372   4.2148   1.4561   0.8724   1.4930   19.593   3.8532   11.172   4.4527 8.421748 5.888399 
1 1 1   13   16   35 o   63.444   1.6916   41.415   1.5135   42.289   2.9276   40.480   3.1334   64.218   2.2794   62.671   2.4999 1.546425 3.383103 
1 1 1   13   16   36 o   11.539   3.4435   0.7002   0.8446   0.3318   1.2810   1.4131   2.4791   9.4632   3.9805   13.615   5.6203 -4.152169 6.887057 
1 1 1   13   16   37 o   15.412   3.3359   2.0328   0.9311  -0.6267   1.5421   6.0856   2.3501   8.7088   3.9709   22.114   5.3614 -13.40556 6.671785 
1 1 1   13   16   38 o   11.023   3.4506  -0.7233   1.1377  -2.9829   2.1443   1.8309   2.4238   8.2910   4.0368   13.755   5.5973 -5.463913 6.901112 
1 1 1   13   16   39 o   10.701   3.6093  -1.4533   1.2564  -2.5037   1.9415   0.4731   3.5604   8.0180   3.8849   13.384   6.0840 -5.365832 7.218566 
1 1 1   13   17    0 o  210.693   1.9951  444.286   5.9367  441.148   12.211  447.255   11.554  209.965   2.9079  211.421   2.7324 -1.456665 3.990241 
1 1 1   13   17    1 o  193.025   1.9010  372.873   5.1820  370.683   10.672  374.940   10.073  192.470   2.7724  193.580   2.6018 -1.109512 3.802045 
1 1 1   13   17    2 f  171.696   1.7532  293.262   4.2314  267.614   7.8059  323.623   9.2406  163.549   2.3864  179.844   2.5691 -16.29495 3.506436 
1 1 1   13   17    3 o  107.654   1.3074  115.858   1.9892  119.820   4.0888  112.103   3.8738  109.445   1.8680  105.862   1.8296 3.582260 2.614756 
1 1 1   13   17    4 o  168.351   1.6952  283.218   4.0238  291.662   8.4971  275.623   7.6431  170.728   2.4885  165.975   2.3025 4.753204 3.390307 
1 1 1   13   17    5 o  266.199   2.5235  708.605   9.4694  688.975   17.956  730.509   20.036  262.318   3.4225  270.079   3.7092 -7.761292 5.046966 
1 1 1   13   17    6 o  293.798   2.7601  864.230   11.462  889.525   23.498  840.139   22.379  297.988   3.9427  289.608   3.8638 8.380035 5.520299 
1 1 1   13   17    7 o  174.989   1.8113  306.547   4.4805  296.623   8.9764  316.437   8.9457  172.158   2.6070  177.820   2.5154 -5.662064 3.622644 
1 1 1   13   17    8 o   81.708   1.5452   66.782   2.5252   66.782   2.5252  ?   ?    81.708   1.5452  ?   ?       ?      ? 
1 1 1   13   17    9 o   51.784   1.1040   25.811   0.7810   35.823   1.9507   19.126   1.3025   59.841   1.6299   43.727   1.4894 16.11421 2.207912 
1 1 1   13   17   10 o  137.546   1.5099  189.198   2.9285  191.911   6.1532  186.734   5.5880  138.483   2.2217  136.610   2.0452 1.872986 3.019719 
1 1 1   13   17   11 o  137.278   1.4966  188.991   2.8953  208.122   5.8122  170.001   5.7692  144.220   2.0151  130.336   2.2132 13.88370 2.993109 
1 1 1   13   17   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   17   13 o  112.087   2.6229   0.0000   0.0000  ?   ?   125.761   5.8798  ?   ?   112.087   2.6229      ?      ? 
1 1 1   13   17   14 o  199.070   2.8256  396.835   11.250  396.835   11.250  ?   ?   199.070   2.8256  ?   ?       ?      ? 
1 1 1   13   17   15 o   80.435   1.7530   0.0000   0.0000  ?   ?    64.736   2.8201  ?   ?    80.435   1.7530      ?      ? 
1 1 1   13   17   16 o  205.774   2.9395   0.0000   0.0000  ?   ?   424.181   12.098  ?   ?   205.774   2.9395      ?      ? 
1 1 1   13   17   17 o   50.048   1.3812   25.241   0.9677   21.114   1.9354   29.368   1.9354   45.925   2.1071   54.171   1.7863 -8.246513 2.762389 
1 1 1   13   17   18 o   29.150   2.1526   8.6413   0.8693   6.7553   1.7572   10.488   1.7203   25.948   3.3860   32.352   2.6588 -6.403841 4.305117 
1 1 1   13   17   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   17   20 o  187.348   1.9840  350.692   5.2190  376.397   11.428  329.085   9.6061  193.599   2.9514  181.097   2.6522 12.50215 3.968008 
1 1 1   13   17   21 o  118.008   1.5063  139.647   2.5128  145.207   5.0565  134.154   4.9951  120.348   2.1008  115.669   2.1592 4.679375 3.012557 
1 1 1   13   17   22 f   66.323   1.2082   44.032   1.1297   45.097   2.3839   43.072   2.1473   67.079   1.7769   65.567   1.6375 1.511772 2.416382 
1 1 1   13   17   23 o   33.727   1.8362   11.440   0.8755   11.932   1.7664   10.958   1.7357   34.448   2.5639   33.007   2.6292 1.440331 3.672389 
1 1 1   13   17   24 o  106.355   1.4944  112.342   2.2253   95.518   4.0151  133.260   4.9920   97.533   2.0583  115.177   2.1671 -17.64352 2.988818 
1 1 1   13   17   25 o   27.954   2.2068   7.9243   0.8348   7.7599   1.9968   8.0425   1.4346   27.652   3.6105   28.256   2.5386 -0.6035957 4.413684 
1 1 1   13   17   26 o  104.651   1.4541  110.081   2.1515  113.987   4.3653  106.285   4.2424  106.483   2.0498  102.820   2.0630 3.663689 2.908209 
1 1 1   13   17   27 o   34.642   1.9442   12.236   0.9390   13.471   1.7848   10.866   1.9814   36.542   2.4422   32.743   3.0258 3.799381 3.888387 
1 1 1   13   17   28 o  115.504   1.6051  133.996   2.5821  128.204   4.6326  141.290   5.8337  112.796   2.0535  118.213   2.4675 -5.417686 3.210191 
1 1 1   13   17   29 o   23.085   2.7902   5.8134   0.8294   6.7983   1.4531   4.5035   1.9323   25.849   2.8107   20.321   4.8209 5.528044 5.580446 
1 1 1   13   17   30 f   42.519   1.7451   18.455   1.0201   25.187   2.1965   12.617   1.9046   49.863   2.2025   35.175   2.7074 14.68775 3.490106 
1 1 1   13   17   31 o   21.132   3.0243   4.8189   0.8594   5.2132   1.9661   4.5128   1.5268   21.771   4.6516   20.494   3.8663 1.276367 6.048615 
1 1 1   13   17   32 o   34.432   1.9653   12.012   0.9451   14.933   2.1350   9.6922   1.6957   38.132   2.7996   30.732   2.7589 7.399944 3.930549 
1 1 1   13   17   33 o   53.998   1.7250   29.995   1.3090   32.904   2.5713   26.978   2.6665   56.766   2.2648   51.231   2.6024 5.534657 3.449921 
1 1 1   13   17   34 o   24.454   3.2834   6.7448   1.0928   7.4004   2.2733   6.1379   2.1043   25.645   4.5990   23.263   4.6874 2.381676 6.566760 
1 1 1   13   17   35 o   20.221   3.4982   4.8236   1.0111   5.9505   1.9569   3.6188   2.0920   22.951   4.4208   17.491   5.4228 5.460228 6.996429 
1 1 1   13   17   36 o   13.470   4.0349   0.6923   1.4016   2.1565   2.3040  -1.5821   3.5789   14.505   5.5957   12.434   5.8145 2.071777 8.069736 
1 1 1   13   17   37 o   20.543   3.3952   5.1685   1.0176   3.3055   2.2579   6.6970   1.8524   16.393   5.6604   24.694   3.7507 -8.301188 6.790311 
1 1 1   13   17   38 o   21.209   2.7681   5.0921   0.8116   4.4329   1.5514   5.8153   1.7019   19.521   4.1035   22.898   3.7163 -3.376476 5.536168 
1 1 1   13   17   39 o   18.394   4.2760   4.6932   1.3328   3.6557   3.9014   5.2316   2.0244   16.452   6.9347   20.336   5.0048 -3.883650 8.552027 
1 1 1   13   18    0 o  235.263   2.2520  553.598   7.4727  544.235   14.269  563.893   15.689  233.184   3.0597  237.341   3.3051 -4.156265 4.503927 
1 1 1   13   18    1 o  186.051   1.8887  346.411   4.9687  348.478   9.8642  344.313   10.012  186.612   2.6430  185.490   2.6987 1.121445 3.777335 
1 1 1   13   18    2 o  196.827   1.9507  387.478   5.4268  374.658   10.577  400.988   11.145  193.487   2.7332  200.167   2.7840 -6.680573 3.901417 
1 1 1   13   18    3 o   14.185   1.8437   1.9842   0.3768   4.2977   0.9185   0.3748   0.6390   20.726   2.2159   7.6435   2.9472 13.08199 3.687328 
1 1 1   13   18    4 o  132.383   1.5146  175.350   2.8308  175.052   5.8552  175.629   5.4804  132.271   2.2133  132.494   2.0682 -0.2225800 3.029239 
1 1 1   13   18    5 o   44.744   1.1246   20.104   0.7073   17.486   1.4100   22.739   1.4193   41.809   1.6863   47.679   1.4883 -5.870071 2.249161 
1 1 1   13   18    6 o  253.158   2.3631  640.318   8.4214  616.756   15.793  667.235   18.042  248.195   3.1816  258.120   3.4949 -9.924927 4.726152 
1 1 1   13   18    7 o  118.959   1.3618  141.562   2.2905  140.141   4.5189  143.023   4.6449  118.354   1.9091  119.564   1.9424 -1.209618 2.723514 
1 1 1   13   18    8 o  139.019   1.5564  193.401   3.0595  194.580   6.0703  192.203   6.1686  139.448   2.1765  138.591   2.2255 0.8566284 3.112877 
1 1 1   13   18    9 o   63.144   1.0752   39.393   0.9438   44.618   2.1842   35.417   1.6620   66.784   1.6353   59.504   1.3965 7.279778 2.150427 
1 1 1   13   18   10 o  157.595   1.7228  248.574   3.8389  256.420   7.7476  240.869   7.6093  160.061   2.4202  155.129   2.4526 4.931137 3.445653 
1 1 1   13   18   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   18   12 o  348.926   6.6124   0.0000   0.0000  ?   ?   1225.05   46.144  ?   ?   348.926   6.6124      ?      ? 
1 1 1   13   18   13 o  167.096   2.5968   0.0000   0.0000  ?   ?   279.518   8.6784  ?   ?   167.096   2.5968      ?      ? 
1 1 1   13   18   14 o  105.912   1.4640  111.304   2.1760   96.335   3.9752  129.408   4.8077   98.113   2.0258  113.711   2.1140 -15.59759 2.927945 
1 1 1   13   18   15 o   9.5407   2.7178   0.4087   0.5490   0.3840   0.9523   0.4424   1.2964   8.8868   3.5516   10.195   4.1148 -1.307772 5.435561 
1 1 1   13   18   16 o   41.607   1.4157   17.741   0.8056   13.532   1.6865   21.590   1.5421   36.764   2.2937   46.451   1.6600 -9.686325 2.831359 
1 1 1   13   18   17 o  111.978   1.9766   0.0000   0.0000  ?   ?   125.522   4.4267  ?   ?   111.978   1.9766      ?      ? 
1 1 1   13   18   18 o  139.043   1.7133  193.562   3.3607  196.949   7.0410  190.470   6.4297  140.196   2.5111  137.890   2.3315 2.305984 3.426577 
1 1 1   13   18   19 o  108.183   1.4703  115.545   2.2200  141.932   5.0627   94.937   3.9537  119.018   2.1269   97.348   2.0307 21.66981 2.940611 
1 1 1   13   18   20 o   42.590   1.5291   18.245   0.9143   21.237   1.8647   15.366   1.7940   46.034   2.0253   39.146   2.2915 6.887997 3.058243 
1 1 1   13   18   21 o   13.259   2.9725   1.7091   0.6187   2.2272   1.4193   1.3087   1.0967   14.762   4.4446   11.756   3.9481 3.006448 5.944922 
1 1 1   13   18   22 o   17.600   2.6401   3.2291   0.6372   4.0919   1.3732   2.4822   1.1889   19.831   3.5945   15.370   3.8677 4.460180 5.280109 
1 1 1   13   18   23 o   36.348   1.6988   13.085   0.8561   9.5908   1.5237   17.566   1.9538   30.886   2.4667   41.810   2.3365 -10.92454 3.397630 
1 1 1   13   18   24 o  106.280   1.5850  113.610   2.3791  105.729   4.7155  121.636   4.8015  102.543   2.2993  110.017   2.1822 -7.473442 3.169958 
1 1 1   13   18   25 o   50.586   1.5253   26.001   1.0729   31.568   2.1535   20.475   2.1381   56.067   1.9204   45.104   2.3702 10.96267 3.050548 
1 1 1   13   18   26 o   9.3122   3.0048  -1.1441   0.8854  -0.6328   1.6712  -1.7203   1.8831   9.5789   4.2736   9.0454   4.2253 0.5335102 6.009684 
1 1 1   13   18   27 o   81.675   1.3763   67.171   1.5868   69.519   3.1119   64.727   3.2379   83.151   1.8713   80.198   2.0187 2.952896 2.752567 
1 1 1   13   18   28 o   36.188   1.8386   13.254   0.9348   11.068   1.7848   15.658   1.9630   33.040   2.7010   39.337   2.4951 -6.297150 3.677131 
1 1 1   13   18   29 o   71.763   1.6068   52.130   1.6286   52.574   3.1734   51.662   3.3454   72.104   2.2006   71.423   2.3420 0.6810379 3.213609 
1 1 1   13   18   30 o   34.694   2.0010   12.284   0.9777   11.879   1.8401   12.743   2.0859   34.121   2.6965   35.267   2.9573 -1.146652 4.002053 
1 1 1   13   18   31 o   38.246   1.8850   14.845   0.9760   14.316   1.6527   15.609   2.3839   37.552   2.2006   38.940   3.0610 -1.388084 3.769924 
1 1 1   13   18   32 o   71.328   1.5657   51.690   1.5761   49.487   3.0075   54.116   3.3116   69.766   2.1554   72.890   2.2716 -3.124054 3.131468 
1 1 1   13   18   33 o   34.601   2.0262   12.484   0.9795   13.907   1.8924   10.958   2.0306   36.774   2.5730   32.428   3.1309 4.345604 4.052492 
1 1 1   13   18   34 o   22.675   2.8108   5.5957   0.8805   5.5572   1.6988   5.6371   1.8278   22.831   3.7205   22.520   4.2144 0.3109951 5.621655 
1 1 1   13   18   35 o   34.062   2.0211   12.243   0.9565   10.863   2.0367   13.465   1.8033   32.060   3.1765   36.065   2.5000 -4.004807 4.042290 
1 1 1   13   18   36 o   14.951   3.3351   2.5180   0.8363   3.6987   1.6896   1.3609   1.6558   17.690   4.6961   12.212   4.7370 5.477880 6.670225 
1 1 1   13   18   37 o   19.350   3.2958   4.4416   0.8878   4.3807   1.9139   4.4943   1.6558   19.026   4.9740   19.674   4.3254 -0.6477661 6.591605 
1 1 1   13   18   38 f   15.291   4.0066   2.8384   1.1508   3.1396   2.3777   2.5559   2.2303   15.837   5.7742   14.746   5.5559 1.090595 8.013106 
1 1 1   13   19    0 o   83.703   1.2162   70.008   1.4355   71.808   3.0259   68.383   2.7310   84.725   1.7857   82.682   1.6515 2.043327 2.432356 
1 1 1   13   19    1 o  372.949   4.8520  1394.52   36.191  1394.52   36.191  ?   ?   372.949   4.8520  ?   ?       ?      ? 
1 1 1   13   19    2 o  189.288   2.0648  357.705   5.5069  340.046   10.362  377.736   11.753  184.322   2.8108  194.255   3.0253 -9.933044 4.129514 
1 1 1   13   19    3 o  105.238   1.4841  110.716   2.2061  102.688   4.2854  119.233   4.5466  101.309   2.1150  109.167   2.0824 -7.857986 2.968113 
1 1 1   13   19    4 f  126.474   1.5445  160.080   2.7614  157.735   5.5818  162.377   5.4651  125.556   2.2228  127.393   2.1450 -1.836571 3.089005 
1 1 1   13   19    5 o  315.045   2.8928  994.315   12.880  982.360   25.147  1006.87   26.404  313.116   4.0157  316.974   4.1650 -3.857605 5.785549 
1 1 1   13   19    6 o  206.365   2.0179  425.407   5.8780  457.365   12.343  396.352   11.222  213.746   2.8874  198.984   2.8198 14.76212 4.035884 
1 1 1   13   19    7 o  146.520   1.6047  212.547   3.2873  243.164   7.4312  188.258   5.8952  155.877   2.3837  137.164   2.1489 18.71278 3.209333 
1 1 1   13   19    8 o   78.733   1.1435   61.783   1.2686   57.069   2.3808   67.160   2.7156   75.530   1.5761   81.935   1.6572 -6.404839 2.286973 
1 1 1   13   19    9 o  144.646   1.6556  206.019   3.3295  244.276   7.7506  177.208   5.8368  156.221   2.4807  133.071   2.1931 23.14961 3.311107 
1 1 1   13   19   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   19   11 o   96.399   2.5159   93.011   4.8507   93.011   4.8507  ?   ?    96.399   2.5159  ?   ?       ?      ? 
1 1 1   13   19   12 o  170.549   2.4764  287.686   5.9041  347.799   13.354  240.046   10.583  186.306   3.5839  154.792   3.4185 31.51376 4.952792 
1 1 1   13   19   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   19   14 o   50.981   1.2685   26.031   0.9015   19.854   1.7019   32.987   1.9169   44.543   1.9104   57.419   1.6692 -12.87647 2.536931 
1 1 1   13   19   15 o  128.533   2.2909   0.0000   0.0000  ?   ?   165.390   5.8890  ?   ?   128.533   2.2909      ?      ? 
1 1 1   13   19   16 o  141.129   2.4815   0.0000   0.0000  ?   ?   199.480   7.0042  ?   ?   141.129   2.4815      ?      ? 
1 1 1   13   19   17 o  122.952   2.4561   0.0000   0.0000  ?   ?   151.440   6.0395  ?   ?   122.952   2.4561      ?      ? 
1 1 1   13   19   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   19   19 o   62.882   1.3366   39.535   1.1866   36.591   2.2733   42.750   2.4822   60.438   1.8807   65.326   1.8998 -4.887936 2.673246 
1 1 1   13   19   20 o   50.919   1.3820   25.494   0.9766   33.540   2.2641   19.390   1.7172   57.851   1.9568   43.987   1.9520 13.86386 2.763950 
1 1 1   13   19   21 o   28.734   1.6123   8.2181   0.6452   8.9702   1.4715   7.6308   1.1489   29.886   2.4618   27.582   2.0828 2.304609 3.224672 
1 1 1   13   19   22 o  138.086   1.7340  190.922   3.3617  201.483   7.3359  181.988   6.2054  141.559   2.5911  134.612   2.3049 6.946274 3.467942 
1 1 1   13   19   23 o   46.265   1.4786   21.564   0.9630   23.584   1.9046   19.498   1.9476   48.475   1.9646   44.055   2.2105 4.419800 2.957293 
1 1 1   13   19   24 o   38.828   1.7204   15.264   0.9342   16.401   1.7725   13.996   1.9753   40.390   2.1943   37.266   2.6503 3.124763 3.440765 
1 1 1   13   19   25 o   27.478   2.3434   7.5332   0.8891   5.3146   1.5759   10.405   2.0398   22.892   3.4421   32.064   3.1809 -9.171530 4.686780 
1 1 1   13   19   26 o   31.759   1.9349   10.203   0.8353   10.245   1.4408   10.144   1.9876   31.892   2.2588   31.627   3.1422 0.2650414 3.869877 
1 1 1   13   19   27 o   66.298   1.3807   44.191   1.2859   43.521   2.3992   44.965   2.7709   65.784   1.8236   66.811   2.0737 -1.027153 2.761451 
1 1 1   13   19   28 o   65.336   1.3612   43.005   1.2558   39.405   2.4545   46.777   2.5713   62.526   1.9628   68.146   1.8866 -5.619186 2.722458 
1 1 1   13   19   29 o   30.671   1.8895   9.5430   0.8161   10.958   1.7295   8.2790   1.5452   32.824   2.6346   28.517   2.7093 4.306581 3.779020 
1 1 1   13   19   30 o   54.600   1.5463   30.068   1.1884   26.330   2.2211   34.370   2.5559   50.971   2.1787   58.229   2.1947 -7.258266 3.092504 
1 1 1   13   19   31 o   55.762   1.5998   31.454   1.2537   34.271   2.7371   29.073   2.3132   58.014   2.3590   53.511   2.1614 4.503109 3.199516 
1 1 1   13   19   32 o   16.435   3.6384   2.8273   1.0104   1.1889   1.9384   4.6111   2.1105   12.781   5.0800   20.089   5.2100 -7.307839 7.276725 
1 1 1   13   19   33 o   33.887   2.3813   12.009   1.1363   13.683   2.4330   10.543   2.1320   36.090   3.3708   31.683   3.3645 4.407188 4.762574 
1 1 1   13   19   34 o   32.132   2.8623   11.126   1.2970   12.377   2.6665   9.9410   2.5252   33.960   3.9260   30.305   4.1663 3.655161 5.724656 
1 1 1   13   19   35 o   15.333   3.9045   2.5928   1.0650   2.0029   1.8831   3.3608   2.4515   13.865   5.1286   16.802   5.8887 -2.936311 7.808947 
1 1 1   13   19   36 o   29.516   2.4865   9.4019   1.0319   10.617   2.2518   8.3743   1.9046   31.203   3.6083   27.829   3.4221 3.374470 4.972948 
1 1 1   13   19   37 o   19.408   3.6997   4.5949   1.0599   2.9368   1.9046   6.6755   2.3900   15.561   5.2029   23.254   5.2612 -7.693173 7.399349 
1 1 1   13   19   38 o   10.105   3.2819  -0.8462   1.0732  -1.8586   2.0306   0.2888   2.2764   8.7730   4.1864   11.437   5.0555 -2.664394 6.563811 
1 1 1   13   20    0 o  186.360   1.8915  347.603   4.9820  329.653   9.8427  366.001   10.088  181.486   2.7117  191.234   2.6377 -9.748230 3.782963 
1 1 1   13   20    1 o   80.085   1.1749   63.471   1.3010   69.765   3.0474   58.783   2.2702   83.509   1.8246   76.660   1.4807 6.849174 2.349818 
1 1 1   13   20    2 o  286.591   2.7065  822.819   10.968  818.242   22.085  827.335   21.790  285.794   3.8637  287.387   3.7910 -1.593170 5.412949 
1 1 1   13   20    3 o  163.843   1.7277  267.806   3.9601  278.391   8.7583  259.071   7.2284  166.780   2.6257  160.907   2.2461 5.872849 3.455355 
1 1 1   13   20    4 o  247.981   2.4049  611.967   8.3704  672.709   18.447  561.512   15.323  259.157   3.5591  236.804   3.2354 22.35265 4.809888 
1 1 1   13   20    5 o  214.875   2.1953  462.238   6.6698  448.582   13.179  476.230   13.505  211.661   3.1132  218.088   3.0961 -6.426804 4.390660 
1 1 1   13   20    6 o  154.635   1.7155  238.501   3.7393  258.696   7.9780  220.686   7.0379  160.772   2.4812  148.497   2.3697 12.27438 3.430991 
1 1 1   13   20    7 o   57.487   1.1318   32.866   0.9153   37.558   1.9845   28.849   1.6988   61.273   1.6194   53.702   1.5817 7.571487 2.263686 
1 1 1   13   20    8 o   90.563   1.2543   80.644   1.5813   99.149   3.6618   66.579   2.7832   99.548   1.8392   81.578   1.7059 17.96976 2.508528 
1 1 1   13   20    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   20   10 o  185.190   2.1146  343.368   5.5375  345.357   11.188  341.419   10.964  185.719   3.0121  184.661   2.9687 1.058594 4.229179 
1 1 1   13   20   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   20   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   20   13 o   81.338   1.8582   66.202   3.0228   66.202   3.0228  ?   ?    81.338   1.8582  ?   ?       ?      ? 
1 1 1   13   20   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   20   15 o  158.643   2.7468   0.0000   0.0000  ?   ?   252.125   8.7153  ?   ?   158.643   2.7468      ?      ? 
1 1 1   13   20   16 o   79.194   1.9395   0.0000   0.0000  ?   ?    62.782   3.0720  ?   ?    79.194   1.9395      ?      ? 
1 1 1   13   20   17 o  103.209   1.6076  106.146   2.3353  118.724   5.0504   95.327   4.3438  108.863   2.3196   97.555   2.2263 11.30763 3.215143 
1 1 1   13   20   18 o   75.419   1.8085   0.0000   0.0000  ?   ?    56.964   2.7279  ?   ?    75.419   1.8085      ?      ? 
1 1 1   13   20   19 o   60.856   1.1652   37.042   1.0017   38.901   2.0797   35.316   1.9323   62.325   1.6685   59.386   1.6269 2.939175 2.330351 
1 1 1   13   20   20 o  111.216   1.5475  123.506   2.4233  112.635   4.5189  136.077   5.2255  105.972   2.1321  116.460   2.2435 -10.48845 3.095002 
1 1 1   13   20   21 o   57.961   1.3258   33.679   1.0866   34.090   2.1965   33.276   2.1504   58.310   1.8834   57.611   1.8663 0.6990776 2.651503 
1 1 1   13   20   22 o   67.199   1.3893   44.844   1.2786   42.218   2.1934   48.513   3.0659   64.894   1.6900   69.503   2.2056 -4.608589 2.778579 
1 1 1   13   20   23 o  142.283   1.6431  203.649   3.2934  205.507   6.2884  201.606   6.9151  143.005   2.1987  141.561   2.4424 1.444717 3.286273 
1 1 1   13   20   24 o   15.572   3.2229   2.5160   0.7532   2.8877   1.6128   2.1903   1.4131   16.556   4.6692   14.588   4.4436 1.967830 6.445739 
1 1 1   13   20   25 o   20.253   2.7514   4.1394   0.7600   2.7740   1.3087   6.0303   1.8125   16.169   4.0514   24.337   3.7237 -8.168303 5.502727 
1 1 1   13   20   26 o   15.734   3.3669   2.5314   0.8399   3.4683   1.7111   1.6282   1.6497   17.995   4.7025   13.473   4.8197 4.521850 6.733714 
1 1 1   13   20   27 o   42.536   1.6507   18.159   0.9847   16.745   1.7971   19.873   2.1780   40.739   2.2057   44.333   2.4565 -3.594013 3.301385 
1 1 1   13   20   28 o   41.075   1.9087   16.873   1.0758   15.268   1.8371   19.142   2.5958   38.832   2.3654   43.319   2.9962 -4.486652 3.817376 
1 1 1   13   20   29 o   39.829   1.9427   16.515   1.0591   19.326   1.9876   13.308   2.2671   43.657   2.2764   36.002   3.1487 7.655491 3.885332 
1 1 1   13   20   30 o   53.895   1.4863   29.347   1.1271   28.066   2.1043   30.824   2.4269   52.666   1.9978   55.124   2.2013 -2.458534 2.972689 
1 1 1   13   20   31 o   45.068   1.5954   20.869   1.0017   17.861   2.0797   23.664   1.9323   41.821   2.4865   48.315   1.9997 -6.494221 3.190792 
1 1 1   13   20   32 o   36.007   2.0641   13.522   1.0376   15.338   2.0214   11.606   2.1320   38.631   2.6163   33.383   3.1932 5.247787 4.128112 
1 1 1   13   20   33 o   22.247   2.8768   5.5311   0.8650   4.0212   1.7725   6.9704   1.6896   18.739   4.7269   25.755   3.2802 -7.015293 5.753560 
1 1 1   13   20   34 o   28.051   2.4214   8.3682   0.9503   6.8444   1.8586   9.9625   1.9446   25.309   3.6718   30.792   3.1575 -5.483831 4.842741 
1 1 1   13   20   35 o   13.205   3.5339   1.6947   0.9058   2.2088   1.9323   1.2411   1.7050   14.294   5.2060   12.116   4.7805 2.178625 7.067884 
1 1 1   13   20   36 o   15.510   3.6627   2.8985   0.9439   2.8723   1.8954   2.9245   1.8801   15.452   5.1903   15.568   5.1693 -0.1161976 7.325342 
1 1 1   13   20   37 o   28.174   2.5479   8.7288   1.0083   7.3114   1.9231   10.291   2.1197   25.668   3.7461   30.680   3.4545 -5.012495 5.095759 
1 1 1   13   20   38 o   13.422   3.2815   2.0980   0.7656   2.4914   1.5145   1.6957   1.5483   14.358   4.6373   12.487   4.6441 1.870734 6.562918 
1 1 1   13   21    0 o  256.470   2.3246  658.210   8.4254  680.220   17.360  637.455   16.371  260.629   3.3304  252.312   3.2441 8.316803 4.649289 
1 1 1   13   21    1 o   37.265   0.9540   13.718   0.4875   15.090   1.1704   12.740   0.8356   38.840   1.5067   35.689   1.1706 3.150356 1.908049 
1 1 1   13   21    2 o   42.725   1.0087   18.372   0.6042   16.063   1.2319   20.595   1.1858   40.073   1.5370   45.376   1.3066 -5.303204 2.017353 
1 1 1   13   21    3 o  223.467   2.1589  498.999   6.8078  527.324   14.340  473.398   12.961  229.486   3.1244  217.448   2.9802 12.03761 4.317803 
1 1 1   13   21    4 o  116.795   1.4087  134.527   2.2731  152.482   5.3760  121.375   3.9383  123.443   2.1775  110.146   1.7878 13.29726 2.817391 
1 1 1   13   21    5 o  270.984   2.5494  732.044   9.7142  797.242   21.138  676.604   17.974  282.072   3.7470  259.895   3.4580 22.17773 5.098782 
1 1 1   13   21    6 o  191.158   1.9304  363.991   5.1796  391.858   11.369  340.672   9.5140  197.833   2.8735  184.482   2.5786 13.35078 3.860827 
1 1 1   13   21    7 o   76.714   1.1561   58.808   1.2476   68.567   2.6173   49.920   2.3839   82.790   1.5807   70.639   1.6874 12.15069 2.312115 
1 1 1   13   21    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   21    9 o   90.865   1.6592   81.419   2.1012   96.405   4.8384   69.916   3.7140   98.144   2.4649   83.587   2.2217 14.55779 3.318400 
1 1 1   13   21   10 o  108.667   2.5033   0.0000   0.0000  ?   ?   118.198   5.4405  ?   ?   108.667   2.5033      ?      ? 
1 1 1   13   21   11 o   77.038   1.2378   59.373   1.3484   60.337   2.7310   58.432   2.6634   77.656   1.7584   76.421   1.7426 1.235130 2.475607 
1 1 1   13   21   12 o   77.463   1.2409   59.242   1.3352   52.931   2.3439   67.596   3.1027   72.736   1.6113   82.189   1.8875 -9.453796 2.481733 
1 1 1   13   21   13 o  146.895   2.6392   0.0000   0.0000  ?   ?   216.081   7.7537  ?   ?   146.895   2.6392      ?      ? 
1 1 1   13   21   14 o  101.427   1.9717   0.0000   0.0000  ?   ?   102.964   3.9997  ?   ?   101.427   1.9717      ?      ? 
1 1 1   13   21   15 o  151.558   1.8462  229.490   3.9466  246.574   8.3620  214.220   7.4742  156.879   2.6651  146.236   2.5555 10.64320 3.692347 
1 1 1   13   21   16 o   51.570   1.3842   26.418   1.0004   32.182   2.1965   21.596   1.8371   56.697   1.9370   46.444   1.9777 10.25296 2.768309 
1 1 1   13   21   17 o   65.668   2.0888   0.0000   0.0000  ?   ?    43.198   2.7433  ?   ?    65.668   2.0888      ?      ? 
1 1 1   13   21   18 o   51.599   1.3146   26.541   0.9508   21.489   1.7695   32.410   2.0552   46.314   1.9103   56.883   1.8065 -10.56947 2.629178 
1 1 1   13   21   19 o   56.288   1.2650   31.720   1.0061   29.829   1.9599   33.715   2.0675   54.565   1.7960   58.011   1.7819 -3.446362 2.529985 
1 1 1   13   21   20 o   65.408   1.3913   42.926   1.2856   40.498   2.5620   45.370   2.5805   63.546   2.0159   67.270   1.9180 -3.723175 2.782547 
1 1 1   13   21   21 o  108.319   1.4971  117.266   2.2812  109.606   4.2363  126.204   4.9428  104.519   2.0266  112.119   2.2043 -7.600868 2.994295 
1 1 1   13   21   22 o  118.102   1.5512  140.142   2.5896  145.892   5.2009  134.440   5.1579  120.524   2.1576  115.680   2.2294 4.844124 3.102488 
1 1 1   13   21   23 o   45.882   1.4962   21.255   0.9644   23.535   1.8985   18.902   1.9599   48.410   1.9608   43.355   2.2604 5.055431 2.992344 
1 1 1   13   21   24 o   22.440   2.6228   5.1584   0.8051   4.0427   1.4838   6.4819   1.7603   19.599   3.9238   25.281   3.4813 -5.681770 5.245563 
1 1 1   13   21   25 o   29.983   1.9842   9.0200   0.8342   8.1623   1.5176   10.067   1.8524   28.428   2.6691   31.538   2.9368 -3.110193 3.968494 
1 1 1   13   21   26 o   30.262   2.0906   9.7943   0.7972   11.483   1.3394   7.3114   1.9692   33.779   1.9826   26.746   3.6812 7.032763 4.181128 
1 1 1   13   21   27 o   94.641   1.5441   90.534   2.0342   91.693   3.7079   89.125   4.5066   95.405   1.9433   93.878   2.4003 1.526428 3.088274 
1 1 1   13   21   28 o   38.202   2.0822   14.932   1.1194   15.805   2.1719   14.002   2.3101   39.406   2.7558   36.998   3.1220 2.407879 4.164314 
1 1 1   13   21   29 o   42.105   1.6854   18.101   0.9935   21.439   2.0214   14.875   1.9538   45.992   2.1975   38.219   2.5561 7.773376 3.370858 
1 1 1   13   21   30 o   62.911   1.6211   40.009   1.4344   36.228   2.6542   44.455   3.1212   59.726   2.2220   66.095   2.3611 -6.369331 3.242213 
1 1 1   13   21   31 o   34.895   2.1992   12.667   1.0762   14.051   2.1074   11.222   2.1995   36.948   2.8518   32.843   3.3486 4.105202 4.398432 
1 1 1   13   21   32 o   15.454   3.3276   1.4041   1.0630  -2.3194   1.9692   5.7723   2.3101   8.5497   4.0900   22.359   5.2501 -13.80886 6.655166 
1 1 1   13   21   33 o   32.246   2.6102   11.073   1.1871   12.309   2.4453   9.9072   2.3071   34.047   3.5911   30.444   3.7890 3.602770 5.220355 
1 1 1   13   21   34 o   35.020   2.4360   13.122   1.1955   13.968   2.2856   12.193   2.5068   36.393   3.1401   33.648   3.7250 2.744839 4.871929 
1 1 1   13   21   35 o   37.962   2.2956   15.341   1.2295   16.060   2.5897   14.690   2.3409   38.738   3.3426   37.187   3.1474 1.550526 4.591207 
1 1 1   13   21   36 o   51.192   1.9782   27.413   1.4229   24.063   2.6173   31.405   3.1181   47.846   2.7352   54.538   2.8586 -6.691921 3.956351 
1 1 1   13   21   37 o   32.117   2.5711   11.341   1.1516   10.798   2.0797   12.015   2.5805   31.529   3.2981   32.704   3.9453 -1.174101 5.142221 
1 1 1   13   22    0 o  191.587   1.8125  367.147   4.9071  356.880   9.5324  378.040   10.113  188.831   2.5241  194.343   2.6019 -5.512115 3.624988 
1 1 1   13   22    1 o  174.131   1.6843  303.310   4.1379  299.873   7.9319  307.059   8.6507  173.106   2.2911  175.157   2.4694 -2.051376 3.368532 
1 1 1   13   22    2 o  145.347   1.5513  210.255   3.1661  228.458   6.9458  195.007   5.8184  151.092   2.2985  139.602   2.0839 11.48985 3.102560 
1 1 1   13   22    3 o  116.926   1.3437  136.849   2.2123  135.626   4.6602  137.954   4.2117  116.425   2.0014  117.427   1.7933 -1.001862 2.687302 
1 1 1   13   22    4 o  288.155   2.5908  827.204   10.485  905.013   23.003  762.031   19.268  300.509   3.8274  275.801   3.4930 24.70889 5.181686 
1 1 1   13   22    5 o  224.199   2.1333  502.745   6.7488  518.544   14.165  488.368   12.890  227.549   3.1125  220.849   2.9183 6.700760 4.266644 
1 1 1   13   22    6 o  137.101   1.8468  188.183   3.5786  186.851   7.2837  189.469   7.0349  136.621   2.6657  137.580   2.5566 -0.9594116 3.693534 
1 1 1   13   22    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   22    8 o  128.724   1.8942  164.872   3.3211  172.164   7.9964  159.692   5.6801  131.125   3.0492  126.324   2.2482 4.801003 3.788394 
1 1 1   13   22    9 o   92.059   2.1941   0.0000   0.0000  ?   ?    84.812   4.0397  ?   ?    92.059   2.1941      ?      ? 
1 1 1   13   22   10 o  106.800   1.4273  113.509   2.1395  105.388   3.9229  123.252   4.7063  102.626   1.9113  110.975   2.1204 -8.349243 2.854687 
1 1 1   13   22   11 o   96.892   1.3195   93.689   1.8014   88.925   3.3884   99.096   3.8461   94.272   1.7972   99.512   1.9325 -5.240822 2.638995 
1 1 1   13   22   12 o   61.609   1.2024   37.962   1.0471   36.139   2.0521   39.862   2.1381   60.098   1.7073   63.119   1.6937 -3.020256 2.404888 
1 1 1   13   22   13 f  131.164   1.6342  172.342   3.0289  178.981   6.0242  165.630   6.0918  133.709   2.2527  128.618   2.3682 5.091125 3.268478 
1 1 1   13   22   14 o  132.274   2.5291   0.0000   0.0000  ?   ?   175.251   6.6908  ?   ?   132.274   2.5291      ?      ? 
1 1 1   13   22   15 o  108.819   2.1215   0.0000   0.0000  ?   ?   118.573   4.6172  ?   ?   108.819   2.1215      ?      ? 
1 1 1   13   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   22   17 o   38.214   1.3901   13.992   0.7210   9.6338   1.1919   20.665   1.8248   31.011   1.9218   45.416   2.0089 -14.40465 2.780115 
1 1 1   13   22   18 o   61.648   1.2543   38.295   1.0808   41.054   2.0429   35.196   2.2948   64.030   1.5953   59.266   1.9360 4.763325 2.508566 
1 1 1   13   22   19 o   61.625   1.3121   38.337   1.1312   42.390   2.1811   33.970   2.3501   65.046   1.6766   58.204   2.0188 6.842407 2.624242 
1 1 1   13   22   20 o   97.347   1.3083   93.777   1.7794   80.173   3.1764  111.105   4.0458   89.434   1.7759  105.261   1.9218 -15.82701 2.616685 
1 1 1   13   22   21 o   55.049   1.2601   30.364   0.9799   32.585   2.0183   28.269   1.9046   57.004   1.7703   53.093   1.7937 3.911388 2.520179 
1 1 1   13   22   22 o  111.019   1.4246  123.759   2.2289  123.749   4.2516  123.771   4.6848  111.037   1.9145  111.002   2.1102 0.3447723E-01 2.849290 
1 1 1   13   22   23 o   41.158   1.6266   17.081   0.9358   17.501   1.7357   16.589   2.0306   41.731   2.0796   40.585   2.5017 1.146912 3.253159 
1 1 1   13   22   24 o   38.978   1.7054   15.324   0.9379   14.798   1.9261   15.824   1.8278   38.313   2.5137   39.644   2.3053 -1.331390 3.410754 
1 1 1   13   22   25 o   45.603   1.6250   20.903   1.0441   19.860   1.9630   22.088   2.2303   44.405   2.2103   46.801   2.3827 -2.396488 3.250060 
1 1 1   13   22   26 o   28.346   2.4111   8.2295   0.9496   10.546   2.0060   6.1471   1.8033   32.195   3.1154   24.496   3.6807 7.698446 4.822165 
1 1 1   13   22   27 o   28.558   2.1832   8.3494   0.8698   8.6262   1.6097   8.0241   1.8924   29.132   2.7628   27.984   3.3811 1.147573 4.366382 
1 1 1   13   22   28 o   26.970   2.4889   7.5968   0.9306   8.7245   1.7848   6.3683   1.9446   29.190   3.0573   24.751   3.9283 4.438965 4.977830 
1 1 1   13   22   29 o   68.588   1.5263   47.479   1.4733   44.252   2.7433   51.222   3.1826   66.115   2.0746   71.060   2.2394 -4.945129 3.052685 
1 1 1   13   22   30 o   69.794   1.4791   49.435   1.4592   51.179   2.9184   47.690   2.9184   71.044   2.0539   68.544   2.1289 2.500061 2.958157 
1 1 1   13   22   31 f   18.475   3.3031   3.8295   0.8619   3.9567   1.8125   3.7140   1.6435   18.725   4.8138   18.225   4.5243 0.5006618 6.606210 
1 1 1   13   22   32 o   32.225   2.2014   10.853   0.9999   9.8826   1.9999   11.824   1.9999   30.718   3.2552   33.731   2.9645 -3.012449 4.402733 
1 1 1   13   22   33 o   34.363   1.9599   12.125   0.9343   13.293   2.1596   11.234   1.6466   35.691   3.0254   33.034   2.4923 2.657486 3.919763 
1 1 1   13   22   34 o   27.836   3.1003   9.1383   1.0804   6.2761   2.4607   11.379   1.9261   22.755   5.4670   32.916   2.9258 -10.16094 6.200655 
1 1 1   13   22   35 o   17.158   3.4366   3.5615   0.9200   2.3009   2.0152   4.6203   1.6927   14.385   5.3085   19.931   4.3660 -5.545849 6.873293 
1 1 1   13   22   36 f   33.910   2.4367   12.488   1.1564   12.309   2.4975   12.641   2.1535   33.454   3.7328   34.366   3.1331 -0.9119377 4.873381 
1 1 1   13   22   37 o   38.060   2.2823   15.672   1.2231   16.340   2.6112   15.084   2.3009   38.683   3.3751   37.437   3.0731 1.246532 4.564565 
1 1 1   13   23    0 f   49.227   0.7519   23.531   0.5097   30.990   1.2380   18.312   0.8663   55.664   1.1120   42.790   1.0123 12.87438 1.503784 
1 1 1   13   23    1 o  113.110   1.2260  127.268   1.9421  137.014   4.3131  119.286   3.5328  117.023   1.8428  109.197   1.6176 7.826782 2.452089 
1 1 1   13   23    2 o   70.182   0.9343   47.778   0.8965   60.227   2.2303   39.411   1.4991   77.594   1.4371   62.771   1.1941 14.82253 1.868509 
1 1 1   13   23    3 o  191.204   1.8889  366.005   5.1024  365.208   10.469  366.763   9.9533  190.996   2.7407  191.413   2.6000 -0.4169006 3.777745 
1 1 1   13   23    4 o  142.792   1.7417  204.268   3.5018  232.947   7.2008  177.119   6.8168  152.562   2.3599  133.021   2.5623 19.54153 3.483486 
1 1 1   13   23    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   23    6 o  281.300   2.6188  791.995   10.400  816.970   21.716  769.041   19.959  285.536   3.8027  277.063   3.6018 8.473480 5.237701 
1 1 1   13   23    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   23    8 o  134.369   1.5240  180.433   2.8921  193.868   6.0088  167.968   5.5757  139.184   2.1586  129.554   2.1519 9.630112 3.047962 
1 1 1   13   23    9 o  132.371   1.5577  175.344   2.9131  176.416   5.9935  174.330   5.6678  132.761   2.2572  131.980   2.1472 0.7815399 3.115399 
1 1 1   13   23   10 o  158.081   1.6889  249.990   3.7704  255.762   7.8274  244.626   7.2745  159.836   2.4486  156.326   2.3267 3.509827 3.377748 
1 1 1   13   23   11 o   48.009   1.1993   22.972   0.8114   25.295   1.7357   20.933   1.5237   50.279   1.7260   45.740   1.6656 4.539562 2.398656 
1 1 1   13   23   12 o   57.508   1.1760   33.138   0.9542   31.678   1.9507   34.535   1.8678   56.265   1.7335   58.751   1.5896 -2.485466 2.351974 
1 1 1   13   23   13 o  151.829   1.7239  230.863   3.6976  230.836   7.5971  230.888   7.2038  151.814   2.5021  151.843   2.3721 -0.2919006E-01 3.447820 
1 1 1   13   23   14 o  159.365   1.7678  254.446   3.9815  268.364   8.0609  240.863   7.8674  163.676   2.4625  155.055   2.5370 8.621201 3.535527 
1 1 1   13   23   15 f  213.800   3.3242   0.0000   0.0000  ?   ?   458.837   14.214  ?   ?   213.800   3.3242      ?      ? 
1 1 1   13   23   16 o  122.829   2.3122   0.0000   0.0000  ?   ?   151.228   5.6801  ?   ?   122.829   2.3122      ?      ? 
1 1 1   13   23   17 o   81.878   1.3984   67.071   1.6170   71.172   3.3731   63.295   3.1058   84.277   2.0012   79.480   1.9538 4.796318 2.796800 
1 1 1   13   23   18 o  105.123   1.4802  111.102   2.1850  106.211   4.6141  115.501   4.1503  102.898   2.2421  107.347   1.9331 -4.448517 2.960381 
1 1 1   13   23   19 o   48.430   1.3023   23.564   0.8861   24.367   1.6835   22.671   1.8708   49.311   1.7070   47.548   1.9673 1.763107 2.604623 
1 1 1   13   23   20 o  122.356   1.5663  150.322   2.7102  150.568   5.3883  150.073   5.4528  122.460   2.2000  122.252   2.2302 0.2080536 3.132682 
1 1 1   13   23   21 o   70.245   1.3556   49.350   1.3425   44.418   2.5375   54.890   2.8508   66.533   1.9069   73.958   1.9273 -7.425766 2.711264 
1 1 1   13   23   22 o   72.586   1.3565   52.641   1.3773   55.947   3.0659   49.945   2.5006   74.624   2.0542   70.549   1.7723 4.074814 2.713055 
1 1 1   13   23   23 f   75.831   1.5268   57.849   1.6358   54.851   3.2655   60.859   3.2778   73.850   2.2109   77.811   2.1063 -3.960449 3.053605 
1 1 1   13   23   24 o   10.093   3.0528  -0.0073   0.7269  -0.3809   1.1889   0.5806   1.8708   8.2197   3.6407   11.967   4.9015 -3.747222 6.105689 
1 1 1   13   23   25 o   62.502   1.5867   39.054   1.3900   35.085   2.5221   43.926   3.0966   59.017   2.1367   65.987   2.3464 -6.969353 3.173498 
1 1 1   13   23   26 o   32.859   2.1565   11.259   0.9509   12.724   1.6896   9.3727   2.1750   35.478   2.3812   30.241   3.5961 5.237108 4.312985 
1 1 1   13   23   27 o  101.077   1.6498  103.150   2.3521  112.939   4.9797   94.387   4.4575  105.595   2.3579   96.559   2.3081 9.035927 3.299597 
1 1 1   13   23   28 o   49.954   1.6063   25.278   1.1332   26.564   2.3624   24.094   2.1780   51.161   2.3087   48.747   2.2340 2.413773 3.212652 
1 1 1   13   23   29 o   51.473   1.5193   27.045   1.0936   31.967   2.2057   22.204   2.1688   56.209   1.9621   46.738   2.3202 9.471382 3.038598 
1 1 1   13   23   30 o   21.853   2.7802   5.3070   0.8091   3.4499   1.6804   7.0318   1.5606   17.592   4.6893   26.114   2.9880 -8.521637 5.560363 
1 1 1   13   23   31 o   55.047   1.6050   31.093   1.2407   34.333   2.4361   27.731   2.5283   58.067   2.0977   52.028   2.4297 6.039463 3.209942 
1 1 1   13   23   32 o   18.389   3.6574   3.7539   0.9977   2.2057   1.7050   5.9382   2.4054   14.324   4.9213   22.454   5.4118 -8.130612 7.314867 
1 1 1   13   23   33 o   45.225   1.9267   21.309   1.2105   21.999   2.2149   20.478   2.6696   46.224   2.3958   44.226   3.0181 1.997517 3.853417 
1 1 1   13   23   34 f   43.305   1.7951   19.522   1.0880   19.986   2.0306   18.985   2.3439   44.003   2.3073   42.607   2.7506 1.395798 3.590248 
1 1 1   13   23   35 o   16.703   3.6558   3.0734   0.9077   1.5514   1.4162   5.7907   2.5283   12.202   4.4556   21.205   5.7972 -9.003162 7.311630 
1 1 1   13   23   36 o   61.727   1.6240   39.475   1.4114   35.024   2.6358   44.605   3.0382   58.026   2.2712   65.427   2.3218 -7.401009 3.247934 
1 1 1   13   23   37 o   27.507   2.6753   8.7135   0.9557   11.981   1.9538   5.5849   1.8708   33.419   2.9232   21.595   4.4816 11.82382 5.350683 
1 1 1   13   24    0 o   49.119   1.0538   0.0000   0.0000  ?   ?    24.131   1.0353  ?   ?    49.119   1.0538      ?      ? 
1 1 1   13   24    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   24    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   24    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   24    4 o   95.096   2.3227   90.501   4.4175   90.501   4.4175  ?   ?    95.096   2.3227  ?   ?       ?      ? 
1 1 1   13   24    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   24    6 o  125.383   2.6338   0.0000   0.0000  ?   ?   157.378   6.6048  ?   ?   125.383   2.6338      ?      ? 
1 1 1   13   24    7 o  206.497   2.0180  427.056   5.8916  422.053   11.889  431.972   11.680  205.293   2.8955  207.700   2.8117 -2.406876 4.036040 
1 1 1   13   24    8 o   61.602   1.0596   37.962   0.9231   38.458   1.8586   37.472   1.8340   62.002   1.4988   61.202   1.4983 0.8000526 2.119260 
1 1 1   13   24    9 o   70.726   1.2007   49.972   1.1958   51.444   2.5498   48.673   2.2518   71.703   1.7780   69.749   1.6142 1.954132 2.401452 
1 1 1   13   24   10 o  127.191   1.5319  161.927   2.7556  163.181   5.5235  160.678   5.4989  127.683   2.1630  126.700   2.1700 0.9836807 3.063895 
1 1 1   13   24   11 o   97.896   1.3549   96.060   1.8697   92.347   3.8615   99.545   3.6250   96.055   2.0100   99.736   1.8173 -3.681129 2.709750 
1 1 1   13   24   12 o   58.703   1.1905   34.498   0.9871   33.964   2.0214   35.008   1.9292   58.257   1.7349   59.148   1.6308 -0.8915596 2.381052 
1 1 1   13   24   13 o  148.372   1.7212  220.989   3.5987  232.685   7.0134  208.662   7.3912  152.426   2.3006  144.318   2.5607 8.108521 3.442396 
1 1 1   13   24   14 o  135.148   2.5106  183.030   6.7860  183.030   6.7860  ?   ?   135.148   2.5106  ?   ?       ?      ? 
1 1 1   13   24   15 o   69.649   1.5991   48.627   1.5715   48.301   3.2625   48.931   3.0321   69.417   2.3499   69.881   2.1695 -0.4631805 3.198205 
1 1 1   13   24   16 o   80.382   1.2368   64.659   1.4049   67.372   2.8969   62.104   2.7279   82.017   1.7660   78.747   1.7321 3.269783 2.473673 
1 1 1   13   24   17 o   40.358   1.3597   16.328   0.7756   16.715   1.5360   15.934   1.5667   40.842   1.8804   39.874   1.9646 0.9684181 2.719497 
1 1 1   13   24   18 o   86.086   1.3310   74.258   1.6197   77.116   3.3116   71.522   3.1703   87.706   1.8879   84.466   1.8767 3.239777 2.661969 
1 1 1   13   24   19 o   40.802   1.5810   16.602   0.9068   19.031   1.9784   14.546   1.6742   43.537   2.2721   38.067   2.1990 5.469616 3.161969 
1 1 1   13   24   20 o   49.897   1.3174   25.057   0.9237   21.436   1.8217   28.782   1.8739   46.219   1.9707   53.575   1.7489 -7.356007 2.634845 
1 1 1   13   24   21 o   55.219   1.4201   30.609   1.1086   31.608   2.2579   29.645   2.1780   56.103   2.0123   54.334   2.0043 1.769169 2.840177 
1 1 1   13   24   22 o   14.510   3.2844   2.1093   0.7570   1.9016   1.4100   2.3501   1.6343   13.817   4.4757   15.204   4.8079 -1.387061 6.568712 
1 1 1   13   24   23 o   31.861   1.6624   10.153   0.7436   8.5309   1.3732   12.070   1.6220   29.103   2.3592   34.619   2.3427 -5.515808 3.324754 
1 1 1   13   24   24 o   66.609   1.4405   44.691   1.3547   47.346   2.6972   42.013   2.7218   68.612   1.9655   64.605   2.1065 4.006920 2.881081 
1 1 1   13   24   25 o   73.939   1.3055   55.404   1.3485   60.623   2.5713   49.650   2.8355   77.670   1.6552   70.207   2.0194 7.463692 2.611060 
1 1 1   13   24   26 o   39.569   1.7173   16.056   0.9416   19.747   1.8862   12.377   1.8801   44.224   2.1325   34.913   2.6925 9.310966 3.434691 
1 1 1   13   24   27 o   49.719   1.4034   24.927   0.9854   23.249   1.8985   26.739   2.0490   47.983   1.9783   51.455   1.9911 -3.472164 2.806789 
1 1 1   13   24   28 o   54.796   1.4401   30.442   1.1124   32.281   2.1842   28.533   2.2671   56.518   1.9323   53.074   2.1358 3.443722 2.880209 
1 1 1   13   24   29 o   42.582   1.8073   18.621   1.0751   19.882   2.0275   17.197   2.2886   44.212   2.2929   40.952   2.7943 3.260452 3.614663 
1 1 1   13   24   30 o   29.723   2.5430   9.3274   1.0471   9.9748   1.9323   8.5617   2.2856   31.028   3.1138   28.418   4.0213 2.610256 5.085919 
1 1 1   13   24   31 o   20.596   3.4743   4.7107   0.9803   3.5051   1.6804   6.3990   2.3531   17.579   4.6909   23.614   5.1264 -6.034666 6.948657 
1 1 1   13   24   32 o   12.785   3.5976   1.2126   0.9808   0.6482   1.8586   1.8432   2.0767   11.576   4.8277   13.993   5.3352 -2.416778 7.195161 
1 1 1   13   24   33 o   47.168   1.9344   23.287   1.2703   22.078   2.7648   24.315   2.3501   45.824   3.0168   48.512   2.4221 -2.688358 3.868791 
1 1 1   13   24   34 o   43.927   2.0722   20.371   1.2849   21.762   2.5713   18.982   2.5682   45.508   2.8250   42.347   3.0323 3.161633 4.144391 
1 1 1   13   24   35 o   52.997   1.8918   29.541   1.4107   27.384   2.8938   31.592   2.7525   50.948   2.8400   55.047   2.5002 -4.098911 3.783700 
1 1 1   13   24   36 o   12.624   3.9576   0.5730   1.2510  -0.4332   1.9569   2.3562   3.4683   9.9688   4.5260   15.279   6.4936 -5.309835 7.915235 
1 1 1   13   25    0 o  142.594   3.0712  201.156   6.1058  234.237   14.014  175.617   10.820  152.822   4.5852  132.365   4.0870 20.45702 6.142309 
1 1 1   13   25    1 o  106.155   1.3090  112.696   1.9618  114.100   4.0765  111.394   3.7816  106.790   1.9087  105.519   1.7919 1.270905 2.618008 
1 1 1   13   25    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   25    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   25    4 o   83.986   1.4699   67.235   1.6443   88.937   4.4145   54.353   2.6204   94.266   2.3415   73.706   1.7776 20.56001 2.939806 
1 1 1   13   25    5 o  186.732   1.8444  348.344   4.8614  322.809   9.2866  376.397   10.202  179.568   2.5858  193.897   2.6308 -14.32881 3.688860 
1 1 1   13   25    6 f  250.236   2.3442  627.405   8.2958  624.657   16.540  630.171   16.644  249.687   3.3121  250.786   3.3184 -1.098679 4.688445 
1 1 1   13   25    7 o   38.096   1.2266   14.654   0.6505   13.010   1.3824   16.116   1.2288   36.057   1.9170   40.136   1.5308 -4.078690 2.453190 
1 1 1   13   25    8 o  145.566   1.6297  211.591   3.3450  224.158   7.0994  200.396   6.3252  149.638   2.3722  141.493   2.2352 8.144760 3.259339 
1 1 1   13   25    9 o   73.102   1.1381   53.294   1.1728   57.508   2.5006   49.573   2.2088   75.813   1.6492   70.390   1.5689 5.422600 2.276270 
1 1 1   13   25   10 o  103.384   1.3690  105.713   1.9697  119.504   4.5373   95.134   3.4806  109.265   2.0763   97.502   1.7849 11.76348 2.738024 
1 1 1   13   25   11 o   81.675   1.2001   66.744   1.3860   65.089   2.7341   68.444   2.8109   80.649   1.6950   82.701   1.6994 -2.052010 2.400256 
1 1 1   13   25   12 o  114.568   1.5006  131.449   2.4307  127.721   4.8568  135.183   4.8660  112.940   2.1502  116.196   2.0939 -3.256241 3.001274 
1 1 1   13   25   13 o  115.407   1.6323  133.417   2.6621  133.380   5.2070  133.457   5.4467  115.395   2.2562  115.419   2.3595 -0.2428436E-01 3.264608 
1 1 1   13   25   14 o  141.888   3.1599   0.0000   0.0000  ?   ?   202.153   8.9672  ?   ?   141.888   3.1599      ?      ? 
1 1 1   13   25   15 o   16.300   2.7433   2.7906   0.6267   2.2917   1.2564   3.2870   1.2503   14.850   4.0987   17.750   3.6472 -2.899384 5.486508 
1 1 1   13   25   16 o   96.890   1.3888   94.111   1.9015   89.152   3.7786   99.133   3.8277   94.316   2.0031   99.464   1.9242 -5.147972 2.777586 
1 1 1   13   25   17 o   64.927   1.2599   42.207   1.1541   43.232   2.4207   41.272   2.2057   65.675   1.8430   64.179   1.7184 1.496262 2.519799 
1 1 1   13   25   18 o   63.150   1.2508   40.030   1.1033   40.633   2.0337   39.315   2.4115   63.684   1.5967   62.616   1.9257 1.068226 2.501509 
1 1 1   13   25   19 o   10.805   2.7189   0.9947   0.5289   0.6912   1.0353   1.3117   1.0813   9.8919   3.7683   11.718   3.9203 -1.826230 5.437738 
1 1 1   13   25   20 o   54.662   1.3036   30.118   1.0011   33.128   1.9630   26.984   2.0429   57.475   1.7077   51.848   1.9701 5.627178 2.607175 
1 1 1   13   25   21 o   72.212   1.2398   52.249   1.2645   48.958   2.4330   55.809   2.6327   69.851   1.7416   74.574   1.7652 -4.723549 2.479698 
1 1 1   13   25   22 o   30.036   1.8861   9.0628   0.7835   8.8105   1.3855   9.3911   1.8033   29.586   2.3414   30.486   2.9575 -0.9003429 3.772165 
1 1 1   13   25   23 o   81.344   1.4550   66.455   1.6714   71.068   3.4867   62.208   3.2102   84.047   2.0743   78.641   2.0411 5.405632 2.910078 
1 1 1   13   25   24 o   17.194   3.1714   3.1949   0.7920   2.3255   1.7971   3.8799   1.4162   15.237   5.0539   19.152   3.8326 -3.915176 6.342804 
1 1 1   13   25   25 f   38.285   1.8576   14.525   0.9824   12.187   1.6865   17.787   2.3531   34.713   2.4293   41.857   2.8109 -7.144512 3.715207 
1 1 1   13   25   26 o   28.322   3.0214   8.7744   1.0994   13.505   2.3286   4.5435   2.0828   36.320   3.2056   20.323   5.1225 15.99714 6.042840 
1 1 1   13   25   27 o   68.110   1.4854   46.807   1.4266   51.038   3.0321   43.048   2.6941   70.994   2.1354   65.226   2.0652 5.767235 2.970740 
1 1 1   13   25   28 o   58.709   1.4846   35.056   1.2228   37.027   2.3316   32.883   2.5713   60.511   1.9266   56.906   2.2592 3.604939 2.969150 
1 1 1   13   25   29 o   39.657   1.9026   16.335   1.0450   19.642   2.0582   12.924   2.1228   43.907   2.3439   35.407   2.9976 8.499947 3.805201 
1 1 1   13   25   30 o   32.737   2.1531   11.231   0.9701   12.131   1.7695   10.138   2.1473   34.373   2.5739   31.100   3.4523 3.273298 4.306195 
1 1 1   13   25   31 o   22.435   3.3131   5.5716   1.0380   3.6925   1.8708   7.9135   2.3316   17.885   5.0240   26.985   4.3203 -9.099611 6.626174 
1 1 1   13   25   32 o   15.032   3.4950   2.3881   0.8517   1.4684   1.4623   3.6710   2.0398   12.347   4.5256   17.718   5.3272 -5.370251 6.990048 
1 1 1   13   25   33 o   37.992   2.1394   15.085   1.1349   16.798   2.5682   13.729   2.0337   39.771   3.2287   36.213   2.8079 3.557709 4.278895 
1 1 1   13   25   34 o   22.410   3.7235   6.1943   1.1608   5.7354   2.4207   6.6171   2.2303   21.303   5.6055   23.517   4.9027 -2.214502 7.447030 
1 1 1   13   25   35 o   18.396   3.7255   4.2004   1.0498   2.9276   2.0214   5.5757   2.1842   15.540   5.3567   21.251   5.1791 -5.710855 7.450974 
1 1 1   13   25   36 o   21.809   3.9425   6.1615   1.2933   3.5174   2.4299   9.1699   2.7648   16.480   5.8541   27.139   5.2822 -10.65954 7.884902 
1 1 1   13   26    0 o  144.896   3.6265   0.0000   0.0000  ?   ?   210.386   10.509  ?   ?   144.896   3.6265      ?      ? 
1 1 1   13   26    1 o   39.007   1.6581   16.021   0.5794   13.778   2.3593   16.752   0.7680   37.088   3.1807   40.926   0.9383 -3.837627 3.316165 
1 1 1   13   26    2 o  186.366   1.7682  345.190   4.6241  384.737   10.221  312.514   8.4449  196.035   2.6068  176.696   2.3897 19.33929 3.536381 
1 1 1   13   26    3 o  224.027   2.1401  502.548   6.7756  508.615   13.901  496.779   13.219  225.338   3.0844  222.715   2.9677 2.623810 4.280263 
1 1 1   13   26    4 o  212.476   2.0835  452.267   6.2584  438.770   12.515  465.767   12.518  209.300   2.9898  215.652   2.9024 -6.352783 4.166910 
1 1 1   13   26    5 o   71.779   1.0846   51.572   1.0963   51.029   2.3071   52.064   2.0890   71.417   1.6152   72.141   1.4478 -0.7242508 2.169118 
1 1 1   13   26    6 o  210.933   2.1133  443.538   6.2356  470.698   13.873  421.364   11.326  216.744   3.2004  205.122   2.7609 11.62148 4.226681 
1 1 1   13   26    7 o  100.228   1.2368  100.609   1.7508   96.464   3.5451  104.654   3.4591   98.184   1.8053  102.272   1.6911 -4.087135 2.473674 
1 1 1   13   26    8 f   77.690   1.1338   60.187   1.2358   57.707   2.2764   63.133   2.7034   75.948   1.4986   79.432   1.7017 -3.484375 2.267514 
1 1 1   13   26    9 o   54.330   1.1125   29.528   0.8544   29.927   1.7449   29.144   1.6742   54.690   1.5953   53.970   1.5511 0.7196465 2.225017 
1 1 1   13   26   10 o  149.955   1.6472  225.165   3.4918  226.093   7.1055  224.268   6.8659  150.256   2.3645  149.654   2.2939 0.6012268 3.294368 
1 1 1   13   26   11 o  116.448   1.3912  134.810   2.2743  121.989   4.1626  150.251   5.0135  110.392   1.8853  122.504   2.0463 -12.11116 2.782397 
1 1 1   13   26   12 o   45.580   1.8301   20.843   1.1752   20.370   2.4545   21.277   2.2548   45.079   2.7225   46.081   2.4466 -1.002571 3.660287 
1 1 1   13   26   13 o  107.568   2.5574   0.0000   0.0000  ?   ?   116.020   5.5019  ?   ?   107.568   2.5574      ?      ? 
1 1 1   13   26   14 o  133.075   1.6358  176.538   3.0508  190.679   6.7553  164.893   5.5634  137.886   2.4496  128.264   2.1687 9.621780 3.271680 
1 1 1   13   26   15 o   33.297   1.6228   11.118   0.7641   11.302   1.5391   10.936   1.5176   33.571   2.2923   33.023   2.2977 0.5476189 3.245648 
1 1 1   13   26   16 o   53.641   1.2525   28.777   0.9393   28.204   1.7172   29.470   2.0736   53.062   1.6182   54.221   1.9122 -1.158993 2.504975 
1 1 1   13   26   17 f   36.750   1.2785   13.493   0.6576   14.070   1.4531   13.016   1.2012   37.458   1.9396   36.041   1.6664 1.417057 2.557068 
1 1 1   13   26   18 o   68.400   1.3243   46.787   1.2773   52.206   2.7003   41.924   2.4238   72.148   1.8714   64.653   1.8745 7.494324 2.648700 
1 1 1   13   26   19 o   94.816   1.3969   90.218   1.8729   92.188   3.7878   88.292   3.7048   95.839   1.9761   93.792   1.9750 2.046440 2.793875 
1 1 1   13   26   20 o   88.611   1.4151   78.838   1.7728   81.549   3.6065   76.216   3.4867   90.109   2.0012   87.113   2.0013 2.996193 2.830180 
1 1 1   13   26   21 o   43.776   1.6829   19.387   1.0342   21.593   2.0367   17.111   2.1012   46.340   2.1976   41.212   2.5493 5.128036 3.365768 
1 1 1   13   26   22 f   50.744   1.4322   25.786   1.0223   27.688   2.2149   24.155   1.8985   52.463   2.1109   49.025   1.9363 3.438007 2.864466 
1 1 1   13   26   23 o   48.587   1.6126   23.763   1.1064   24.708   2.3071   22.893   2.1258   49.505   2.3301   47.668   2.2298 1.837231 3.225153 
1 1 1   13   26   24 o   49.869   1.5257   25.059   1.0539   24.908   1.8831   25.252   2.3931   49.746   1.8928   49.991   2.3935 -0.2455750 3.051447 
1 1 1   13   26   25 o   24.064   2.5581   5.9260   0.8647   6.3775   1.8893   5.5450   1.5944   24.871   3.7981   23.256   3.4279 1.615162 5.116247 
1 1 1   13   26   26 o   50.152   1.6460   25.594   1.1604   28.597   2.3101   22.564   2.3316   53.162   2.1727   47.141   2.4731 6.021385 3.291912 
1 1 1   13   26   27 o   63.137   1.5322   40.542   1.3588   37.739   2.8293   43.131   2.6143   60.969   2.3203   65.305   2.0016 -4.335205 3.064317 
1 1 1   13   26   28 o   36.434   1.8336   13.550   0.9427   13.907   1.9753   13.225   1.8033   36.866   2.6790   36.002   2.5044 0.8637161 3.667271 
1 1 1   13   26   29 f   11.000   3.2913   0.3611   0.8528   0.2427   1.4561   0.5284   2.0582   10.003   4.2274   11.997   5.0459 -1.994503 6.582679 
1 1 1   13   26   30 o   28.498   2.6342   8.4779   1.0440   7.3359   1.8340   9.9871   2.4238   26.409   3.4723   30.587   3.9622 -4.177771 5.268357 
1 1 1   13   26   31 o   39.246   2.0502   15.973   1.1215   16.561   2.5098   15.498   2.0275   39.756   3.1566   38.736   2.6171 1.019527 4.100379 
1 1 1   13   26   32 o   16.295   3.7824   3.0797   1.0086   3.2563   1.8309   2.8631   2.2456   16.689   5.0529   15.901   5.6298 0.7879810 7.564814 
1 1 1   13   26   33 o   12.851   3.7492   1.1427   1.0212   0.4362   1.6343   2.3194   2.7218   10.547   4.4690   15.155   6.0210 -4.608068 7.498308 
1 1 1   13   26   34 o   44.737   1.9590   21.119   1.2346   23.605   2.5098   18.712   2.4299   47.433   2.6456   42.041   2.8900 5.391941 3.918064 
1 1 1   13   26   35 o   23.834   3.0481   6.5319   0.9906   4.5189   1.8002   8.9948   2.2026   19.314   4.6987   28.355   3.8840 -9.041443 6.096160 
1 1 1   13   26   36 o   21.821   2.9536   5.5422   0.8776   5.5880   1.9569   5.5050   1.5913   21.384   4.7029   22.259   3.5746 -0.8748665 5.907209 
1 1 1   13   27    0 f  165.923   2.6978  275.835   6.3257  285.514   13.041  266.717   12.285  168.742   3.8641  163.104   3.7660 5.638275 5.395694 
1 1 1   13   27    1 f  257.711   3.7170  667.318   13.542  680.964   27.654  654.225   26.536  260.278   5.3124  255.145   5.2002 5.133652 7.433944 
1 1 1   13   27    2 o  170.323   1.6415  290.317   3.9514  293.944   8.0947  286.857   7.7199  171.359   2.3619  169.287   2.2801 2.072372 3.282937 
1 1 1   13   27    3 o   93.924   1.1633   88.142   1.5344   90.006   3.3147   86.535   2.8570   94.844   1.7474   93.004   1.5359 1.840858 2.326509 
1 1 1   13   27    4 o  126.323   1.4272  158.576   2.5261  174.397   5.6187  145.653   4.5896  132.002   2.1283  120.645   1.9021 11.35741 2.854375 
1 1 1   13   27    5 o  104.466   1.3378  109.371   1.9655  106.423   4.1441  112.030   3.7386  103.121   2.0094  105.812   1.7666 -2.690910 2.675547 
1 1 1   13   27    6 o   83.622   1.2001   70.033   1.4152   68.398   2.9338   71.556   2.7341   82.676   1.7742   84.568   1.6165 -1.891762 2.400210 
1 1 1   13   27    7 o   80.706   1.1981   64.292   1.3502   76.625   3.0781   54.654   2.4054   87.506   1.7588   73.907   1.6273 13.59901 2.396164 
1 1 1   13   27    8 o  143.855   1.5947  206.984   3.2401  214.662   6.7369  199.870   6.2423  146.419   2.3005  141.292   2.2090 5.127579 3.189399 
1 1 1   13   27    9 o   78.030   1.1581   60.918   1.2774   61.646   2.6112   60.220   2.5006   78.486   1.6635   77.575   1.6117 0.9109421 2.316223 
1 1 1   13   27   10 o   66.580   1.1859   43.668   1.0966   57.646   2.5098   32.821   1.9476   75.894   1.6535   57.265   1.7005 18.62901 2.371897 
1 1 1   13   27   11 o   34.661   2.0017   11.997   0.9725   12.684   2.1412   11.425   1.7818   35.561   3.0106   33.761   2.6388 1.799732 4.003383 
1 1 1   13   27   12 o   36.965   1.6427   13.610   0.8524   16.285   1.8524   11.330   1.5790   40.310   2.2977   33.621   2.3483 6.689171 3.285403 
1 1 1   13   27   13 o  171.270   1.9503  293.877   4.7148  310.527   9.9010  278.741   9.0010  175.880   2.8147  166.661   2.7004 9.219223 3.900602 
1 1 1   13   27   14 o   54.416   1.0441   29.379   0.7966   33.691   1.7725   25.860   1.4469   58.007   1.5279   50.825   1.4234 7.182091 2.088179 
1 1 1   13   27   15 o   58.707   1.3686   34.314   1.1289   29.387   2.0859   40.126   2.4607   54.145   1.9262   63.268   1.9446 -9.123535 2.737130 
1 1 1   13   27   16 o   66.538   1.2934   44.146   1.2082   52.891   2.6112   36.615   2.2487   72.641   1.7973   60.435   1.8604 12.20630 2.586800 
1 1 1   13   27   17 o   55.105   1.2035   30.445   0.9368   32.563   1.8985   28.382   1.8493   57.000   1.6653   53.210   1.7378 3.790272 2.406923 
1 1 1   13   27   18 o   28.933   1.7828   8.3341   0.7221   6.8291   1.3117   10.178   1.6067   26.057   2.5171   31.810   2.5254 -5.752550 3.565567 
1 1 1   13   27   19 o   79.479   1.3403   63.406   1.5052   63.424   3.0843   63.388   2.9399   79.484   1.9402   79.475   1.8496 0.8941650E-02 2.680543 
1 1 1   13   27   20 f   39.742   1.6900   15.810   0.9451   17.738   2.0490   14.159   1.7541   41.974   2.4408   37.511   2.3381 4.462296 3.380013 
1 1 1   13   27   21 o   46.609   1.6155   21.927   1.0606   19.867   2.1350   23.962   2.1074   44.411   2.4037   48.807   2.1589 -4.396862 3.230912 
1 1 1   13   27   22 o   37.074   1.7194   13.727   0.8931   12.021   1.6159   15.836   1.9968   34.535   2.3395   39.613   2.5204 -5.078640 3.438822 
1 1 1   13   27   23 o   48.538   1.4085   23.502   0.9489   21.857   1.6742   25.654   2.1903   46.625   1.7954   50.450   2.1708 -3.824856 2.817063 
1 1 1   13   27   24 o   77.828   1.4196   60.715   1.5485   56.786   2.8262   65.477   3.4253   75.095   1.8818   80.560   2.1259 -5.464867 2.839119 
1 1 1   13   27   25 o  102.907   1.5410  107.263   2.2262  110.024   4.2025  104.153   4.7339  104.400   2.0127  101.413   2.3340 2.986908 3.081947 
1 1 1   13   27   26 o   25.579   2.5448   6.7490   0.9053   6.4911   1.6220   7.0748   2.0490   25.115   3.2291   26.043   3.9339 -0.9274769 5.089502 
1 1 1   13   27   27 o   18.889   3.2622   4.0172   1.0129   6.3252   1.5944  -0.0031   2.7771   24.764   3.2191   13.014   5.6750 11.75029 6.524416 
1 1 1   13   27   28 o   11.048   3.3230   0.2746   0.8935   0.4086   2.0275   0.1690   1.5974   11.787   4.9851   10.310   4.3952 1.476757 6.645979 
1 1 1   13   27   29 o   29.180   2.4982   8.8403   1.0203   7.3482   1.8432   10.691   2.2856   26.473   3.4813   31.887   3.5839 -5.413872 4.996350 
1 1 1   13   27   30 o   43.301   1.9349   19.273   1.1752   21.108   2.5958   17.756   2.1473   45.095   2.8782   41.507   2.5867 3.588707 3.869753 
1 1 1   13   27   31 o   29.102   2.2582   8.8819   0.9291   9.2467   1.8862   8.5279   1.8309   29.698   3.1756   28.506   3.2115 1.192686 4.516410 
1 1 1   13   27   32 o   15.092   4.0089   2.4135   1.1649   1.8186   2.2272   3.0659   2.4422   13.916   5.4723   16.269   5.8598 -2.353367 8.017712 
1 1 1   13   27   33 o   20.879   3.5323   5.2503   1.0095   5.1671   2.3839   5.3115   1.7510   20.232   5.6673   21.525   4.2179 -1.292587 7.064579 
1 1 1   13   27   34 o   11.254   3.4133   0.5055   0.9623   0.8817   2.1228   0.1935   1.7603   12.113   5.1109   10.395   4.5256 1.718035 6.826552 
1 1 1   13   27   35 o   17.914   3.6593   4.0589   1.0374   5.3637   1.9784   2.6204   2.1811   20.989   4.8130   14.840   5.5135 6.148665 7.318680 
1 1 1   13   28    0 o   81.985   2.0231   67.246   2.3433   70.634   4.8599   64.091   4.5251   83.976   2.8936   79.995   2.8283 3.981262 4.046299 
1 1 1   13   28    1 o  143.238   2.3573  205.579   4.7726  216.278   9.7044  195.225   9.3911  146.907   3.3029  139.569   3.3643 7.338531 4.714651 
1 1 1   13   28    2 o   83.314   1.5911   67.143   1.5091   75.863   5.0104   63.385   2.1596   87.028   2.8786   79.600   1.3565 7.427994 3.182255 
1 1 1   13   28    3 o  123.534   1.3580  152.765   2.3715  156.365   4.7124  149.118   4.7739  125.001   1.8850  122.066   1.9554 2.934349 2.716039 
1 1 1   13   28    4 o   74.801   1.0953   55.656   1.1505   60.912   2.5252   51.256   2.1135   78.024   1.6182   71.577   1.4764 6.447266 2.190515 
1 1 1   13   28    5 o  173.596   1.8172  301.977   4.4534  296.340   9.1576  307.313   8.6692  172.009   2.6620  175.184   2.4743 -3.174591 3.634319 
1 1 1   13   28    6 o  133.566   1.4905  177.902   2.8020  191.149   6.0457  166.459   5.2224  138.177   2.1877  128.956   2.0249 9.221573 2.980941 
1 1 1   13   28    7 f   49.783   1.1389   24.807   0.7976   24.680   1.6927   24.920   1.5084   49.661   1.7042   49.905   1.5112 -0.2445107 2.277763 
1 1 1   13   28    8 o   86.186   1.1952   73.684   1.4449   84.778   3.2072   64.589   2.6296   92.036   1.7424   80.337   1.6366 11.69876 2.390468 
1 1 1   13   28    9 o   58.346   1.1303   33.929   0.9292   37.844   1.9876   30.493   1.7449   61.493   1.6161   55.199   1.5806 6.293789 2.260523 
1 1 1   13   28   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   28   11 o   11.680   3.0421   0.6477   0.7335   1.7818   1.1182  -1.5145   2.1320   13.227   3.9377   10.133   4.6382 3.093952 6.084289 
1 1 1   13   28   12 o  124.509   1.5188  154.507   2.6602  172.026   5.7815  139.576   4.9275  131.002   2.2066  118.016   2.0876 12.98589 3.037679 
1 1 1   13   28   13 o   51.847   1.1698   26.806   0.8542   30.440   1.8278   23.618   1.6036   55.132   1.6577   48.562   1.6511 6.569824 2.339651 
1 1 1   13   28   14 o   43.366   1.3254   18.804   0.8054   22.991   1.7203   15.117   1.5145   47.899   1.7958   38.834   1.9500 9.065594 2.650891 
1 1 1   13   28   15 o  115.786   1.5351  134.239   2.5070  141.207   5.3023  127.989   4.7555  118.618   2.2350  112.953   2.1051 5.665718 3.070271 
1 1 1   13   28   16 o   61.015   1.1894   37.067   1.0193   41.242   2.2395   33.580   1.8708   64.142   1.7457   57.888   1.6159 6.253719 2.378814 
1 1 1   13   28   17 o   11.483   2.8604   0.8705   0.6465  -0.3287   1.2749   2.1043   1.3117   8.6652   3.8112   14.301   4.2664 -5.636035 5.720761 
1 1 1   13   28   18 o   28.928   1.6575   8.3084   0.6701   9.8273   1.5206   7.1117   1.1981   31.255   2.4326   26.600   2.2520 4.655638 3.315008 
1 1 1   13   28   19 o   63.836   1.3391   41.065   1.2010   47.115   2.4299   35.153   2.3747   68.518   1.7732   59.155   2.0072 9.363625 2.678244 
1 1 1   13   28   20 o   61.019   1.4474   37.540   1.2433   41.057   2.4607   33.949   2.5129   63.935   1.9244   58.103   2.1624 5.831284 2.894708 
1 1 1   13   28   21 o   23.799   2.6024   5.8379   0.8301   3.8461   1.5084   8.2760   1.8463   19.037   4.0796   28.560   3.2323 -9.522636 5.204871 
1 1 1   13   28   22 o   70.038   1.3257   49.065   1.3064   56.463   2.8170   42.667   2.4361   74.934   1.8797   65.141   1.8699 9.793098 2.651315 
1 1 1   13   28   23 o   27.517   2.4595   7.8296   0.9348   10.027   1.9200   5.7446   1.8217   31.392   3.0581   23.642   3.8527 7.750124 4.918925 
1 1 1   13   28   24 o   69.690   1.5215   49.004   1.4947   50.421   3.1611   47.733   2.8355   70.615   2.2382   68.765   2.0617 1.850639 3.043092 
1 1 1   13   28   25 o   12.629   3.8040   0.4162   1.0657   0.0215   1.6497   1.1366   3.0106   10.317   4.4343   14.941   6.1821 -4.624971 7.607986 
1 1 1   13   28   26 o   44.466   1.7565   20.133   1.1035   20.813   2.1842   19.440   2.2303   45.246   2.4137   43.686   2.5526 1.560387 3.513054 
1 1 1   13   28   27 o   24.634   2.8266   6.9389   0.8670   8.9979   1.5452   4.3069   1.9753   29.670   2.6040   19.598   5.0179 10.07257 5.653292 
1 1 1   13   28   28 o   20.617   2.9319   4.7339   0.8231   3.4529   1.7818   5.8337   1.5299   17.531   4.8959   23.703   3.2272 -6.171482 5.863846 
1 1 1   13   28   29 o   28.104   2.7426   8.4102   1.0849   9.6123   2.2395   7.2806   2.1043   30.122   3.7173   26.086   4.0334 4.035990 5.485104 
1 1 1   13   28   30 o   23.239   2.7999   5.8616   0.8676   5.7477   1.5114   6.0150   2.0367   23.394   3.2303   23.085   4.5741 0.3095226 5.599774 
1 1 1   13   28   31 o   37.064   2.4687   14.899   1.2213   16.334   2.1350   12.982   2.8539   39.650   2.6924   34.478   4.1387 5.171551 4.937346 
1 1 1   13   28   32 o   37.453   2.3252   15.012   1.2174   17.953   2.4914   12.202   2.3808   41.237   3.0208   33.669   3.5356 7.567459 4.650347 
1 1 1   13   28   33 o   31.452   2.6293   10.730   1.1422   12.150   2.6911   9.6829   1.9845   32.942   4.0846   29.962   3.3118 2.980101 5.258501 
1 1 1   13   28   34 o   12.731   4.0731   0.3602   1.4168   0.2028   2.1995   0.6451   3.9813   11.251   4.9718   14.211   6.4530 -2.959842 8.146117 
1 1 1   13   28   35 o   25.206   3.6189   7.8936   1.2470   7.4066   2.4637   8.3927   2.5252   24.289   5.2217   26.123   5.0120 -1.834387 7.237880 
1 1 1   13   29    0 o  116.796   2.1811  137.017   3.5825  142.627   6.8598  130.885   7.4987  119.320   2.8745  114.272   3.2811 5.047676 4.362177 
1 1 1   13   29    1 o   77.355   2.1628   59.946   2.3647   56.850   4.6449   63.157   4.8169   75.320   3.0834   79.391   3.0337 -4.070702 4.325566 
1 1 1   13   29    2 o  190.862   2.9365  365.575   7.9235  378.482   16.162  353.160   15.544  194.164   4.1619  187.559   4.1438 6.604538 5.873051 
1 1 1   13   29    3 o   42.686   0.9673   18.215   0.5754   18.371   1.2810   18.088   1.0445   42.850   1.4948   42.522   1.2282 0.3272362 1.934623 
1 1 1   13   29    4 o  118.759   1.3728  141.250   2.3013  138.771   4.7401  143.588   4.4728  117.742   2.0129  119.776   1.8672 -2.034462 2.745563 
1 1 1   13   29    5 o   96.355   1.2789   92.717   1.7391   99.425   3.6587   86.640   3.3147   99.668   1.8355   93.041   1.7813 6.626480 2.557726 
1 1 1   13   29    6 o  133.077   1.4171  177.132   2.6611  173.196   5.0934  181.438   5.5726  131.535   1.9361  134.618   2.0698 -3.083328 2.834182 
1 1 1   13   29    7 o  101.636   1.4401  102.364   2.0392   93.085   3.6219  114.318   4.6664   96.429   1.8780  106.843   2.1837 -10.41394 2.880211 
1 1 1   13   29    8 o  120.866   1.6035  146.084   2.7355  153.560   5.7446  139.288   5.2224  123.808   2.3200  117.924   2.2143 5.884499 3.207095 
1 1 1   13   29    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   29   10 o   41.301   1.1492   17.074   0.6711   16.610   1.3210   17.553   1.3640   40.731   1.6216   41.871   1.6288 -1.140141 2.298320 
1 1 1   13   29   11 o   44.203   1.1832   19.471   0.7360   17.833   1.3670   21.381   1.5944   42.201   1.6197   46.205   1.7253 -4.003899 2.366435 
1 1 1   13   29   12 o   90.644   1.3197   81.308   1.6715   95.149   3.7970   70.422   2.9860   97.442   1.9483   83.845   1.7807 13.59760 2.639453 
1 1 1   13   29   13 o   27.091   1.8636   7.5170   0.6919   5.3422   1.3732   9.7259   1.3947   23.047   2.9791   31.136   2.2397 -8.088961 3.727143 
1 1 1   13   29   14 o   55.495   1.2766   30.926   0.9992   33.534   1.9968   28.315   1.9999   57.847   1.7259   53.144   1.8816 4.702690 2.553259 
1 1 1   13   29   15 o   39.446   1.5245   15.440   0.8350   20.515   1.8801   11.385   1.5022   45.216   2.0790   33.675   2.2304 11.54083 3.049094 
1 1 1   13   29   16 o   67.448   1.2858   45.334   1.2153   41.963   2.2118   49.444   2.6972   64.695   1.7094   70.201   1.9211 -5.505928 2.571505 
1 1 1   13   29   17 o   51.732   1.3590   26.944   0.9886   28.524   1.9077   25.246   2.0521   53.323   1.7888   50.141   2.0463 3.181740 2.717954 
1 1 1   13   29   18 o   70.389   1.2242   49.727   1.2180   47.880   2.4330   51.579   2.4392   69.075   1.7611   71.702   1.7009 -2.626740 2.448407 
1 1 1   13   29   19 o   51.178   1.2699   26.275   0.9164   25.943   1.7480   26.640   1.9261   50.847   1.7188   51.510   1.8697 -0.6627121 2.539716 
1 1 1   13   29   20 o   94.817   1.4071   90.375   1.8822   90.120   3.6157   90.652   3.9260   94.698   1.9091   94.936   2.0677 -0.2383499 2.814271 
1 1 1   13   29   21 o   35.107   1.7760   12.476   0.8616   12.730   1.5452   12.156   1.9476   35.553   2.1731   34.660   2.8097 0.8935356 3.551967 
1 1 1   13   29   22 o   15.654   3.4506   2.5350   0.8626   1.9200   1.7971   3.1027   1.6589   14.298   5.0389   17.010   4.7156 -2.711723 6.901221 
1 1 1   13   29   23 o   40.096   1.9506   16.447   1.0944   18.438   2.1320   14.346   2.2487   42.664   2.4986   37.528   2.9960 5.135723 3.901138 
1 1 1   13   29   24 o   19.433   2.8200   4.2177   0.7787   1.8309   1.6097   6.4543   1.5084   13.731   4.7757   25.135   3.0004 -11.40406 5.640036 
1 1 1   13   29   25 o   59.010   1.6933   35.396   1.4123   36.572   2.8170   34.213   2.8324   60.013   2.3470   58.008   2.4414 2.004215 3.386558 
1 1 1   13   29   26 o   22.452   2.8569   5.3183   0.8691   5.8767   2.0122   4.8937   1.5299   23.195   4.4980   21.709   3.5236 1.486122 5.713789 
1 1 1   13   29   27 f   20.439   3.6483   4.7956   1.0984   6.3498   2.0767   3.0505   2.3316   24.055   4.4835   16.824   5.7567 7.230904 7.296688 
1 1 1   13   29   28 o   28.067   2.1026   8.2220   0.8243   9.3266   1.6097   7.0625   1.6896   30.107   2.6733   26.026   3.2459 4.080862 4.205100 
1 1 1   13   29   29 o   23.708   3.2983   6.2824   1.0582   5.3084   1.9231   7.4742   2.3531   21.682   4.5769   25.735   4.7504 -4.052925 6.596588 
1 1 1   13   29   30 o   46.899   1.9637   22.778   1.2990   25.390   2.7034   20.361   2.5006   49.512   2.7300   44.285   2.8233 5.226616 3.927334 
1 1 1   13   29   31 o   16.188   3.6941   3.0391   0.9422   3.0659   1.5606   2.9983   2.3777   16.252   4.5961   16.124   5.7845 0.1280918 7.388107 
1 1 1   13   29   32 o   25.801   2.6685   7.5887   0.8831   11.111   1.8248   4.2854   1.7111   32.494   2.8078   19.108   4.5388 13.38618 5.337078 
1 1 1   13   29   33 o   12.409   3.7024   0.5939   1.1486  -0.8970   2.1289   2.3409   2.4945   10.009   4.6039   14.808   5.7996 -4.799026 7.404814 
1 1 1   13   29   34 o   28.734   2.8698   9.4623   1.1104   11.664   2.2487   7.3144   2.1934   32.650   3.4436   24.818   4.5918 7.831873 5.739594 
1 1 1   13   30    0 o   36.136   2.7131   12.716   1.3440   18.159   3.2502   8.8781   2.2917   42.533   3.8208   29.739   3.8530 12.79375 5.426202 
1 1 1   13   30    1 o  181.131   2.9083  330.315   7.4235  361.762   14.832  298.804   14.862  189.822   3.9067  172.441   4.3094 17.38065 5.816648 
1 1 1   13   30    2 o   88.330   2.0105   77.524   2.4837   86.206   5.5849   70.570   4.4728   92.734   3.0112   83.926   2.6648 8.808601 4.020994 
1 1 1   13   30    3 o   96.804   1.1518   93.579   1.5736   99.782   3.3116   87.964   2.9983   99.853   1.6583   93.756   1.5990 6.096977 2.303594 
1 1 1   13   30    4 o   58.257   1.0937   33.970   0.8977   29.697   1.7418   38.514   1.8524   54.475   1.5987   62.039   1.4929 -7.564533 2.187426 
1 1 1   13   30    5 o  163.522   1.7278  267.949   3.9940  263.160   8.0671  272.646   7.9104  162.068   2.4888  164.975   2.3975 -2.906479 3.455696 
1 1 1   13   30    6 o   54.954   1.3164   29.475   0.9940   36.179   2.4269   24.825   1.6835   60.108   2.0188   49.801   1.6902 10.30729 2.632895 
1 1 1   13   30    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   30    8 o   99.725   1.3079   99.711   1.8398   90.185   3.6342  109.480   3.7263   94.890   1.9149  104.561   1.7819 -9.670502 2.615756 
1 1 1   13   30    9 o   54.528   1.2110   29.773   0.9338   29.507   1.8493   30.044   1.8862   54.282   1.7035   54.773   1.7218 -0.4914398 2.422075 
1 1 1   13   30   10 o   36.937   1.3867   13.724   0.7162   14.334   1.3394   13.022   1.5391   37.829   1.7703   36.044   2.1350 1.785744 2.773482 
1 1 1   13   30   11 o   38.124   1.3000   14.276   0.6880   11.796   1.1981   17.621   1.6159   34.316   1.7457   41.933   1.9267 -7.616695 2.599936 
1 1 1   13   30   12 o   20.336   2.3515   4.2522   0.6532   5.1210   1.3394   3.4253   1.2749   22.563   2.9681   18.110   3.6480 4.453209 4.702909 
1 1 1   13   30   13 o   43.418   1.3533   18.882   0.8302   20.088   1.7142   17.750   1.6097   44.760   1.9148   42.075   1.9129 2.684994 2.706634 
1 1 1   13   30   14 o   56.921   1.2137   32.469   0.9763   32.155   1.9046   32.800   2.0029   56.641   1.6813   57.201   1.7508 -0.5599556 2.427360 
1 1 1   13   30   15 o   20.123   2.6357   4.2574   0.7190   5.0534   1.3640   3.3700   1.5206   22.388   3.0462   17.858   4.3022 4.529591 5.271494 
1 1 1   13   30   16 o  112.003   1.5558  125.519   2.4549  141.011   5.2500  111.913   4.6111  118.463   2.2159  105.542   2.1845 12.92088 3.111612 
1 1 1   13   30   17 o   28.018   1.9867   7.9090   0.7854   8.1746   1.6497   7.6677   1.4991   28.459   2.8984   27.578   2.7180 0.8810425 3.973432 
1 1 1   13   30   18 o   15.073   2.9606   2.3692   0.6528   2.7924   1.4008   1.9999   1.2227   16.245   4.2593   13.901   4.1132 2.343946 5.921163 
1 1 1   13   30   19 o   53.933   1.3682   29.255   1.0391   25.381   2.0214   33.353   2.1381   50.245   2.0115   57.621   1.8553 -7.375610 2.736491 
1 1 1   13   30   20 o   37.135   1.6887   13.924   0.8808   14.196   1.6620   13.618   1.8739   37.542   2.2134   36.728   2.5511 0.8146629 3.377481 
1 1 1   13   30   21 o   56.577   1.4708   32.202   1.1732   33.199   2.4791   31.307   2.2272   57.390   2.1599   55.763   1.9970 1.627613 2.941621 
1 1 1   13   30   22 o   27.893   2.3555   7.9364   0.9277   8.5586   1.9354   7.3636   1.7818   28.939   3.3439   26.847   3.3183 2.091862 4.710923 
1 1 1   13   30   23 o   57.086   1.5954   32.973   1.2879   32.686   2.5835   33.257   2.5682   56.834   2.2729   57.338   2.2395 -0.5044708 3.190857 
1 1 1   13   30   24 o   14.565   3.5709   2.1117   0.8960   1.9876   1.6896   2.2518   1.9077   14.145   4.8953   14.985   5.2002 -0.8400106 7.141875 
1 1 1   13   30   25 o   56.426   1.7356   32.542   1.3709   34.419   2.5928   30.437   2.9092   58.247   2.2257   54.606   2.6638 3.640808 3.471241 
1 1 1   13   30   26 o   10.092   3.3658  -0.9960   0.8858  -0.9892   1.2288  -1.0138   3.1734   7.4160   3.4443   12.767   5.7837 -5.351134 6.731633 
1 1 1   13   30   27 o   24.416   3.3482   6.8001   1.1297   10.393   2.3224   3.3976   2.1995   31.441   3.6934   17.392   5.5857 14.04837 6.696306 
1 1 1   13   30   28 o   28.309   2.3289   8.3942   0.9311   8.2637   1.9077   8.5186   1.8186   28.052   3.4003   28.566   3.1832 -0.5138721 4.657733 
1 1 1   13   30   29 o   32.817   2.4765   11.302   1.1386   10.045   2.0613   12.853   2.5436   30.881   3.3375   34.753   3.6596 -3.872381 4.952942 
1 1 1   13   30   30 o   24.125   3.4853   6.8066   1.2159   2.9184   2.2641   11.317   2.6266   16.027   5.6550   32.224   4.0755 -16.19682 6.970552 
1 1 1   13   30   31 o   13.201   3.7417   1.3194   1.0404   0.2980   1.7725   2.7709   2.5190   10.671   4.5918   15.731   5.9091 -5.059618 7.483439 
1 1 1   13   30   32 o   20.444   3.3758   5.0107   0.9592   5.0411   1.9046   4.9797   1.9323   20.540   4.7308   20.347   4.8169 0.1932697 6.751552 
1 1 1   13   30   33 o   23.711   3.6573   6.8433   1.1480   6.7031   1.8924   7.0595   2.9184   24.521   3.8587   22.901   6.2141 1.619390 7.314634 
1 1 1   13   30   34 o   14.071   3.7383   2.2677   1.0125   2.0183   2.2241   2.4760   1.8586   13.755   5.4496   14.387   5.1188 -0.6321621 7.476652 
1 1 1   13   31    0 o   49.213   2.7895   24.381   1.9315   27.823   3.9414   21.074   3.7878   52.637   3.7439   45.789   4.1361 6.848061 5.578918 
1 1 1   13   31    1 o  113.225   2.6424  128.159   4.2100  148.310   9.0317  110.564   7.8858  121.526   3.7159  104.924   3.7579 16.60303 5.284870 
1 1 1   13   31    2 o  156.176   3.0771  245.482   6.7867  249.505   13.253  241.259   13.910  157.518   4.2067  154.834   4.4919 2.684769 6.154150 
1 1 1   13   31    3 o   47.219   2.8457   18.057   1.0752   15.246   1.3087   31.003   6.0273   39.028   1.6766   55.409   5.4389 -16.38034 5.691453 
1 1 1   13   31    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   31    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   31    6 o   46.922   1.1188   21.791   0.7308   24.554   1.6804   19.664   1.2933   49.521   1.6966   44.323   1.4590 5.197975 2.237651 
1 1 1   13   31    7 o  101.783   1.4099  103.823   2.0248  103.035   4.2025  104.555   3.9076  101.403   2.0722  102.164   1.9124 -0.7609558 2.819798 
1 1 1   13   31    8 o   29.320   1.4090   8.5302   0.5791   9.9441   1.2902   7.3789   1.0506   31.501   2.0480   27.138   1.9357 4.362291 2.817965 
1 1 1   13   31    9 o   22.876   1.8068   5.2510   0.5842   5.2777   1.1950   5.2255   1.1428   22.931   2.6057   22.820   2.5039 0.1105251 3.613690 
1 1 1   13   31   10 o   57.061   1.2585   32.514   1.0113   34.717   2.1719   30.594   1.8924   58.859   1.8450   55.262   1.7122 3.597179 2.517043 
1 1 1   13   31   11 o   63.462   1.1936   40.043   1.0594   36.830   1.9108   44.040   2.3777   60.635   1.5756   66.289   1.7935 -5.653080 2.387286 
1 1 1   13   31   12 o   10.729   3.0171   0.5060   0.7021  -0.2365   1.6435   1.0598   1.2257   10.101   4.3849   11.357   4.1453 -1.255803 6.034198 
1 1 1   13   31   13 o  104.210   1.4374  108.093   2.0874  100.476   3.7263  117.796   4.7462  100.097   1.8614  108.323   2.1908 -8.225830 2.874759 
1 1 1   13   31   14 o   45.557   1.3492   20.797   0.8607   21.132   1.8831   20.515   1.5852   45.883   2.0521   45.231   1.7523 0.6522865 2.698433 
1 1 1   13   31   15 o   46.473   1.4805   21.788   0.9668   24.266   1.9139   19.258   1.9538   49.169   1.9462   43.777   2.2315 5.391476 2.960980 
1 1 1   13   31   16 o   55.543   1.4637   30.997   1.1497   30.877   2.3071   31.116   2.2917   55.434   2.0809   55.651   2.0590 -0.2174683 2.927399 
1 1 1   13   31   17 o   46.893   1.5303   21.979   1.0068   18.085   1.8678   26.533   2.1842   42.409   2.2021   51.377   2.1256 -8.968586 3.060666 
1 1 1   13   31   18 o   94.367   1.4300   89.695   1.9009   93.435   3.6772   85.693   3.9352   96.435   1.9066   92.300   2.1318 4.135422 2.859962 
1 1 1   13   31   19 o   27.081   2.2463   7.4913   0.8458   7.9872   1.5698   6.9120   1.8340   28.104   2.7929   26.058   3.5190 2.045153 4.492579 
1 1 1   13   31   20 o   21.922   2.7581   5.0198   0.8299   5.2715   1.5852   4.7432   1.7418   22.734   3.4863   21.110   4.2748 1.624006 5.516164 
1 1 1   13   31   21 o   32.515   2.2573   10.751   1.0349   10.190   1.9569   11.382   2.1965   31.635   3.0929   33.395   3.2886 -1.760082 4.514557 
1 1 1   13   31   22 f   62.307   1.6174   39.249   1.4225   43.112   2.9368   35.620   2.7587   65.291   2.2490   59.324   2.3251 5.966961 3.234837 
1 1 1   13   31   23 o   12.802   3.4864   1.1908   0.9061   1.8094   1.8340   0.5868   1.7910   13.991   5.0742   11.612   4.7825 2.379498 6.972784 
1 1 1   13   31   24 o   43.416   1.7895   19.312   1.0868   21.028   2.0797   17.434   2.2764   45.521   2.2844   41.312   2.7551 4.209110 3.578950 
1 1 1   13   31   25 o   22.449   3.1311   5.5015   0.9576   5.9044   1.9968   5.1302   1.8401   23.248   4.4534   21.651   4.4025 1.596453 6.262208 
1 1 1   13   31   26 o   17.326   3.5562   3.3631   0.9260   3.6864   1.8217   3.0290   1.8831   18.116   4.9068   16.536   5.1486 1.579891 7.112306 
1 1 1   13   31   27 o   22.461   3.6380   5.8175   1.1334   6.5219   2.1658   5.0442   2.3777   24.160   4.6480   20.762   5.5979 3.397558 7.276012 
1 1 1   13   31   28 o   31.412   2.3503   10.475   1.0260   12.647   2.0582   8.3159   2.0459   34.854   2.9526   27.969   3.6575 6.885271 4.700572 
1 1 1   13   31   29 o   13.952   3.6607   1.8950   0.9175   1.9169   1.4684   1.8586   2.4453   13.426   4.5684   14.478   5.7211 -1.052463 7.321311 
1 1 1   13   31   30 o   21.334   3.6033   5.4153   1.0946   7.2929   2.3071   3.7202   2.0828   25.098   4.7684   17.569   5.4035 7.528906 7.206607 
1 1 1   13   31   31 o   14.935   3.8805   2.4378   1.1071   1.4438   2.1750   3.4683   2.2548   13.080   5.3091   16.791   5.6611 -3.710530 7.761064 
1 1 1   13   31   32 o   46.516   2.1710   23.482   1.3591   26.299   2.4299   19.907   3.0843   50.285   2.4162   42.748   3.6076 7.537350 4.341928 
1 1 1   13   31   33 o   35.830   2.6192   14.144   1.2600   13.741   2.1258   14.730   3.0935   35.839   2.9658   35.821   4.3180 0.1799774E-01 5.238405 
1 1 1   13   31   34 o   10.640   3.3111   0.2899   0.9452  -0.0184   1.6773   0.6881   2.1658   9.6902   4.3041   11.591   5.0326 -1.900361 6.622106 
1 1 1   13   32    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   32    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   32    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   32    3 o   45.305   2.3105   20.203   1.4357   23.670   3.4959   17.787   2.4361   48.513   3.6031   42.097   2.8934 6.416313 4.621024 
1 1 1   13   32    4 o   65.505   1.6351   45.896   1.1610   50.421   1.7019   36.185   3.6526   70.984   1.1988   60.025   3.0426 10.95852 3.270198 
1 1 1   13   32    5 o   30.528   1.2315   9.6124   0.5042   5.9044   0.9800   13.541   1.0383   24.275   2.0185   36.781   1.4115 -12.50590 2.463059 
1 1 1   13   32    6 o   67.851   1.1813   46.068   1.1274   46.682   2.4084   45.527   2.1197   68.270   1.7639   67.431   1.5717 0.8388901 2.362567 
1 1 1   13   32    7 o  103.149   1.3810  105.832   1.9961  116.988   4.4421   96.728   3.6250  108.038   2.0558   98.260   1.8446 9.777588 2.762026 
1 1 1   13   32    8 o   15.609   2.4550   2.5076   0.5236   3.1949   1.1919   1.9692   0.9339   17.502   3.5289   13.715   3.4139 3.786395 4.909982 
1 1 1   13   32    9 f   35.419   1.3095   12.566   0.6458   12.647   1.4408   12.500   1.1704   35.514   2.0284   35.323   1.6568 0.1914787 2.619045 
1 1 1   13   32   10 o   68.137   1.2091   46.587   1.1567   45.592   2.4668   47.465   2.1780   67.441   1.8289   68.834   1.5821 -1.392685 2.418228 
1 1 1   13   32   11 o   14.912   2.7375   2.3390   0.5983   1.5944   1.2411   3.0321   1.1551   12.800   4.1999   17.024   3.5123 -4.224058 5.475036 
1 1 1   13   32   12 o   31.366   1.5909   9.9007   0.7023   9.4863   1.4653   10.282   1.3486   30.727   2.3845   32.006   2.1068 -1.279306 3.181886 
1 1 1   13   32   13 o   59.266   1.2925   35.161   1.0806   36.975   2.2825   33.531   2.0521   60.709   1.8799   57.823   1.7745 2.886139 2.585067 
1 1 1   13   32   14 o   67.864   1.4006   45.997   1.3337   49.557   2.9338   43.029   2.4453   70.244   2.0882   65.483   1.8671 4.761345 2.801244 
1 1 1   13   32   15 o   29.849   1.8029   8.9292   0.7519   8.4879   1.3609   9.4740   1.6804   29.045   2.3427   30.652   2.7411 -1.606518 3.605795 
1 1 1   13   32   16 o   23.059   2.5641   5.3938   0.8335   5.3238   1.5882   5.4712   1.7541   22.916   3.4653   23.201   3.7802 -0.2852936 5.128154 
1 1 1   13   32   17 o   50.123   1.5256   25.274   1.0813   25.052   2.1658   25.495   2.1596   49.902   2.1700   50.344   2.1449 -0.4421310 3.051143 
1 1 1   13   32   18 o   49.492   1.4366   24.636   0.9934   30.717   2.1105   19.228   1.8770   55.279   1.9089   43.705   2.1473 11.57352 2.873161 
1 1 1   13   32   19 o   62.757   1.5188   39.687   1.3407   46.080   2.7832   33.746   2.5866   67.654   2.0570   57.860   2.2352 9.793201 3.037655 
1 1 1   13   32   20 o   56.478   1.5538   32.171   1.2266   32.026   2.2518   32.345   2.6941   56.382   1.9969   56.574   2.3811 -0.1924248 3.107594 
1 1 1   13   32   21 o   54.597   1.6775   30.189   1.2941   31.445   2.5774   28.923   2.5989   55.754   2.3114   53.439   2.4317 2.315296 3.354932 
1 1 1   13   32   22 o   14.701   3.4681   1.8966   0.9585   0.0031   2.1043   3.4806   1.7603   11.559   4.9888   17.844   4.8190 -6.285553 6.936182 
1 1 1   13   32   23 f   20.419   2.6275   4.4261   0.7364   5.2808   1.4930   3.5942   1.4531   22.637   3.2977   18.200   4.0915 4.436153 5.255078 
1 1 1   13   32   24 o   12.596   3.9462  -0.3318   1.2987  -1.0015   2.1289   0.7158   3.3300   10.343   4.7025   14.850   6.3386 -4.506834 7.892494 
1 1 1   13   32   25 o   12.675   3.5720   0.5863   1.0499  -1.1336   2.0459   2.3992   2.1565   9.9349   4.5460   15.415   5.5110 -5.480418 7.143999 
1 1 1   13   32   26 f   29.060   2.7016   8.8409   1.0607   8.4111   1.7879   9.4679   2.6081   28.456   3.1416   29.665   4.3960 -1.209005 5.403189 
1 1 1   13   32   27 o   40.226   2.1664   16.949   1.2201   18.500   2.3501   15.274   2.5375   42.294   2.7783   38.158   3.3249 4.135490 4.332896 
1 1 1   13   32   28 o   35.724   2.2709   13.410   1.1435   12.257   2.2917   14.558   2.2825   34.110   3.3593   37.337   3.0566 -3.227459 4.541779 
1 1 1   13   32   29 o   27.490   3.1914   8.4398   1.2053   6.9427   2.2364   10.190   2.6143   24.584   4.7168   30.396   4.3004 -5.811617 6.382874 
1 1 1   13   32   30 o   20.237   3.7327   4.8109   1.1045   2.7740   1.9292   7.5387   2.5835   15.446   5.2364   25.028   5.3210 -9.582737 7.465424 
1 1 1   13   32   31 o   10.616   3.2214  -0.2362   0.9646  -2.3316   2.1811   1.4254   1.7295   8.8849   4.2633   12.348   4.8306 -3.462745 6.442858 
1 1 1   13   32   32 o   36.092   2.3724   14.287   1.1681   15.237   2.0920   13.087   2.6450   37.933   2.7576   34.250   3.8613 3.682373 4.744834 
1 1 1   13   32   33 o   13.965   3.8921   1.1725   1.3331   3.2901   1.9722  -3.2440   4.1134   16.129   5.2944   11.802   5.7064 4.326725 7.784226 
1 1 1   13   33    0 o   56.093   2.2334   31.597   1.7707   30.182   3.4560   33.082   3.6311   54.807   3.1529   57.378   3.1642 -2.571594 4.466838 
1 1 1   13   33    1 f   66.074   2.2936   43.695   2.1343   49.610   4.5681   38.507   4.0059   70.252   3.2512   61.896   3.2360 8.356621 4.587142 
1 1 1   13   33    2 o  149.484   2.8359  225.251   5.9948  225.208   11.919  225.294   12.061  149.476   3.9870  149.491   4.0339 -0.1458740E-01 5.671764 
1 1 1   13   33    3 o   12.672   3.6543   0.2878   1.0826   1.5022   1.8432  -1.4408   2.6235   13.735   5.0753   11.609   5.2590 2.125566 7.308602 
1 1 1   13   33    4 o   53.510   1.8323   25.920   0.7906   24.008   0.9800   33.903   4.0919   48.985   1.0003   58.035   3.5254 -9.050488 3.664528 
1 1 1   13   33    5 o   83.665   1.1755   68.906   1.3680   83.239   3.1826   58.101   2.3992   91.158   1.7456   76.171   1.5749 14.98678 2.351078 
1 1 1   13   33    6 o   77.053   1.1752   59.366   1.2781   62.494   2.6849   56.525   2.4392   78.984   1.6997   75.123   1.6234 3.860855 2.350414 
1 1 1   13   33    7 o   85.924   1.3243   73.891   1.6039   76.348   3.3976   71.694   3.0382   87.267   1.9467   84.582   1.7960 2.685783 2.648633 
1 1 1   13   33    8 o   78.172   1.2487   61.025   1.3730   64.899   2.9706   57.695   2.5528   80.463   1.8460   75.881   1.6821 4.581543 2.497416 
1 1 1   13   33    9 o   60.244   1.2041   36.202   1.0214   32.959   1.9046   39.951   2.2026   57.352   1.6605   63.137   1.7443 -5.784283 2.408289 
1 1 1   13   33   10 f   63.049   1.2638   39.361   1.1039   44.126   2.5805   35.798   1.9292   66.328   1.9453   59.769   1.6139 6.558197 2.527570 
1 1 1   13   33   11 o   26.784   1.7715   7.1900   0.6690   7.9565   1.4193   6.5065   1.2657   28.129   2.5227   25.439   2.4876 2.690018 3.542931 
1 1 1   13   33   12 o   55.131   1.2827   30.542   0.9975   28.474   2.0152   32.569   1.9753   53.273   1.8914   56.990   1.7330 -3.717213 2.565326 
1 1 1   13   33   13 o   33.797   1.5667   11.485   0.7472   11.336   1.5452   11.624   1.4469   33.578   2.3010   34.016   2.1268 -0.4383507 3.133327 
1 1 1   13   33   14 o   52.537   1.4421   27.728   1.0710   27.875   2.1811   27.587   2.1043   52.670   2.0706   52.404   2.0078 0.2659988 2.884161 
1 1 1   13   33   15 o   29.524   1.9315   8.7918   0.8064   8.9272   1.6159   8.6569   1.6097   29.753   2.7155   29.296   2.7474 0.4568596 3.862899 
1 1 1   13   33   16 o   21.632   2.6875   4.8250   0.8044   5.3361   1.6927   4.3622   1.5329   22.899   3.6959   20.365   3.9028 2.534067 5.375077 
1 1 1   13   33   17 o   39.998   1.7736   16.164   1.0013   16.964   1.9753   15.342   2.0306   41.017   2.4079   38.980   2.6047 2.037498 3.547153 
1 1 1   13   33   18 o   11.830   3.2277   0.8126   0.7891  -0.3011   2.0091   1.5329   1.2995   11.024   4.8168   12.636   4.2976 -1.612343 6.455304 
1 1 1   13   33   19 o   35.179   2.0425   12.553   1.0141   11.354   1.9599   13.839   2.1012   33.432   2.9312   36.927   2.8452 -3.494644 4.084974 
1 1 1   13   33   20 o   29.625   2.4027   8.9977   1.0048   9.2621   1.9661   8.7214   2.0552   30.098   3.2662   29.153   3.5248 0.9443226 4.805385 
1 1 1   13   33   21 o   22.766   3.3662   5.6353   1.0489   5.0811   2.0367   6.2239   2.1627   21.558   4.8426   23.975   4.6772 -2.417044 6.732490 
1 1 1   13   33   22 o   16.275   4.1081   2.4629   1.1833   3.1519   1.8155   1.1735   3.3976   16.978   5.0086   15.573   6.5130 1.404761 8.216140 
1 1 1   13   33   23 o   28.411   2.4680   8.2436   0.9714   7.3390   1.6927   9.4618   2.2794   26.695   3.1704   30.126   3.7831 -3.431240 4.935923 
1 1 1   13   33   24 o   32.087   2.1582   10.567   0.9753   9.4587   1.8248   11.839   2.0951   30.300   3.0111   33.873   3.0926 -3.572336 4.316370 
1 1 1   13   33   25 o   32.506   2.5644   11.219   1.1392   12.177   2.0552   10.027   2.5559   34.326   2.9936   30.687   4.1645 3.639439 5.128818 
1 1 1   13   33   26 o   11.936   3.6007   0.2378   1.0971  -0.7342   2.1535   1.2472   2.2364   10.543   4.7710   13.328   5.3943 -2.784891 7.201442 
1 1 1   13   33   27 f   10.558   3.3946  -1.1188   1.1389  -2.4637   2.2979   0.2028   2.2579   9.3011   4.4420   11.816   5.1345 -2.514660 6.789289 
1 1 1   13   33   28 o   11.796   3.3815   0.6328   0.9395  -0.8325   2.2272   1.7019   1.6251   10.524   4.7915   13.067   4.7727 -2.542718 6.762963 
1 1 1   13   33   29 o   12.821   3.7422   0.7823   1.1708   2.0490   1.9692  -1.0752   2.8877   14.027   5.2333   11.615   5.3505 2.411593 7.484330 
1 1 1   13   33   30 o   20.272   3.7301   5.0826   1.0809   5.3330   2.0337   4.7985   2.3071   21.063   4.9130   19.481   5.6139 1.582350 7.460112 
1 1 1   13   33   31 o   18.941   4.0553   4.5568   1.1698   4.8937   2.5743   4.2762   2.1443   19.385   6.0166   18.497   5.4389 0.8888187 8.110508 
1 1 1   13   33   32 o   17.045   3.7649   2.4205   1.4723   7.0472   2.5436  -3.9383   3.4959   23.530   5.4986   10.561   5.1442 12.96909 7.529749 
1 1 1   13   33   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   34    0 o   38.504   2.7843   14.956   1.5029   14.988   2.7955   14.918   3.2502   38.574   3.6235   38.433   4.2284 0.1412926 5.568579 
1 1 1   13   34    1 o  178.965   3.0251  322.807   7.6395  350.248   16.097  298.021   14.540  186.166   4.3234  171.764   4.2325 14.40266 6.050235 
1 1 1   13   34    2 o   79.935   2.2602   63.350   2.5179   74.815   5.7969   54.546   4.4513   86.211   3.3620   73.659   3.0216 12.55214 4.520305 
1 1 1   13   34    3 o   29.128   3.5635   8.8906   1.4044   6.2208   2.7341   11.710   2.8877   24.223   5.7268   34.032   4.2425 -9.809393 7.127055 
1 1 1   13   34    4 o   28.312   2.4421   7.0507   0.5023   6.4727   0.6052   9.8734   2.9553   25.430   1.1899   31.194   4.7370 -5.763840 4.884141 
1 1 1   13   34    5 o   15.320   2.7438   2.3784   0.6357   3.9444   0.8172  -3.1089   2.8631   19.832   2.0602   10.808   5.0861 9.023330 5.487515 
1 1 1   13   34    6 o   43.713   1.1504   19.146   0.7066   19.117   1.5114   19.172   1.3271   43.676   1.7303   43.750   1.5167 -0.7392883E-01 2.300887 
1 1 1   13   34    7 o   76.409   1.2421   58.231   1.3315   62.438   2.9276   54.722   2.4422   78.918   1.8548   73.900   1.6524 5.018364 2.484118 
1 1 1   13   34    8 o   22.926   1.8079   5.3012   0.5829   5.9720   1.1704   4.6356   1.1612   24.383   2.4001   21.469   2.7044 2.913523 3.615855 
1 1 1   13   34    9 f   58.732   1.2569   34.598   1.0415   34.308   2.1627   34.867   2.0091   58.488   1.8488   58.976   1.7033 -0.4875755 2.513848 
1 1 1   13   34   10 o   31.869   1.6176   10.081   0.7211   12.101   1.6251   8.4695   1.2964   34.700   2.3416   29.037   2.2323 5.662956 3.235165 
1 1 1   13   34   11 o  102.143   1.5868  104.434   2.2773  111.031   4.9582   98.829   4.2117  105.088   2.3591   99.197   2.1229 5.891861 3.173630 
1 1 1   13   34   12 o   77.222   1.3188   59.579   1.4303   55.913   2.6358   63.928   3.1273   74.652   1.7654   79.792   1.9596 -5.140717 2.637569 
1 1 1   13   34   13 o   40.555   1.4881   16.555   0.8513   17.283   1.6650   15.793   1.7418   41.478   2.0071   39.632   2.1975 1.846107 2.976169 
1 1 1   13   34   14 o   13.054   3.1979   1.5829   0.7206   1.4991   1.4039   1.6712   1.4807   12.774   4.4583   13.333   4.5858 -0.5585756 6.395751 
1 1 1   13   34   15 o   22.207   2.7468   5.1884   0.8277   6.2976   1.6312   4.0458   1.6804   24.921   3.2728   19.494   4.4122 5.426487 5.493543 
1 1 1   13   34   16 o   29.836   1.8882   8.9903   0.7886   9.0286   1.7203   8.9579   1.4561   29.870   2.8797   29.802   2.4430 0.6788826E-01 3.776315 
1 1 1   13   34   17 o   81.049   1.3566   66.138   1.5526   68.948   3.0659   63.256   3.1457   82.811   1.8511   79.287   1.9838 3.523819 2.713294 
1 1 1   13   34   18 o   28.521   2.2380   8.3226   0.8888   7.8674   1.9354   8.7091   1.6435   27.741   3.4883   29.300   2.8046 -1.559654 4.475923 
1 1 1   13   34   19 o   38.641   1.8184   15.159   0.9896   17.062   2.0152   13.323   1.9446   41.051   2.4546   36.232   2.6835 4.818851 3.636774 
1 1 1   13   34   20 o   24.086   2.4823   5.9277   0.8379   6.5341   1.8616   5.4313   1.5237   25.161   3.6994   23.011   3.3108 2.150095 4.964581 
1 1 1   13   34   21 o   31.485   2.4364   10.268   1.0796   9.3266   2.1873   11.185   2.1320   29.996   3.6459   32.974   3.2328 -2.977558 4.872741 
1 1 1   13   34   22 o   20.264   3.6620   4.5589   1.0547   3.8031   1.9814   5.4190   2.2548   18.497   5.1621   22.031   5.1956 -3.534637 7.324088 
1 1 1   13   34   23 o   38.386   1.6959   15.027   0.9191   14.368   1.8647   15.667   1.8125   37.529   2.4843   39.242   2.3093 -1.712982 3.391881 
1 1 1   13   34   24 o   12.069   3.3578   1.0147   0.8478   0.5284   1.6435   1.5329   1.7510   11.014   4.5631   13.124   4.9272 -2.109425 6.715601 
1 1 1   13   34   25 o   16.402   3.3414   2.9765   0.8699   1.6435   1.7664   4.2701   1.7142   13.284   4.9564   19.521   4.4827 -6.236578 6.682864 
1 1 1   13   34   26 o   11.413   3.8214  -2.3399   1.5051  -3.1150   2.4975  -1.1643   3.7878   9.3669   4.5110   13.458   6.1696 -4.091533 7.642836 
1 1 1   13   34   27 o   29.450   2.5167   9.2783   1.0323   10.657   2.0152   7.8305   2.1166   31.892   3.1594   27.009   3.9184 4.883333 5.033454 
1 1 1   13   34   28 f   21.513   3.9104   5.6556   1.2406   3.7571   2.4330   7.6308   2.5313   17.591   5.8805   25.434   5.1561 -7.842751 7.820858 
1 1 1   13   34   29 o   20.643   3.9622   5.2025   1.1635   4.3223   2.0306   6.3836   2.7249   18.866   5.2121   22.420   5.9692 -3.553930 7.924479 
1 1 1   13   34   30 o   36.281   2.8478   14.902   1.3928   16.945   2.5313   12.402   3.0966   39.792   3.1807   32.770   4.7247 7.021885 5.695610 
1 1 1   13   34   31 o   24.458   3.4283   7.3409   1.1278   5.7999   2.5129   8.5954   2.0459   21.034   5.7924   27.882   3.6690 -6.847408 6.856669 
1 1 1   13   34   32 o   20.637   3.9725   5.6527   1.2864   3.2102   2.5682   8.1039   2.5774   15.855   5.9643   25.420   5.2487 -9.564180 7.944963 
1 1 1   13   35    0 o   60.203   2.1571   36.394   1.8309   38.369   3.8861   34.634   3.4621   61.731   3.1476   58.674   2.9503 3.057663 4.314122 
1 1 1   13   35    1 o   25.005   3.9595   6.7171   1.4565   10.021   2.8109   3.1642   3.0228   31.436   4.4707   18.573   6.5362 12.86318 7.918909 
1 1 1   13   35    2 o   68.790   2.2970   47.742   2.2289   49.631   4.3499   45.757   4.5711   70.211   3.0978   67.370   3.3926 2.841064 4.594093 
1 1 1   13   35    3 o   61.260   2.2546   37.935   1.9395   43.908   3.9414   32.148   3.8185   66.052   2.9835   56.468   3.3811 9.584084 4.509233 
1 1 1   13   35    4 o   32.906   3.2755   12.041   1.3264   16.475   2.4576   6.8413   2.8815   40.453   3.0376   25.359   5.8042 15.09438 6.550973 
1 1 1   13   35    5 o   22.804   3.3063   5.0823   0.6108   4.8783   0.7619   5.9075   3.0812   22.062   1.7266   23.546   6.3832 -1.484297 6.612644 
1 1 1   13   35    6 o   69.245   1.8786   50.551   1.4191   54.196   2.0675   42.572   4.5251   73.560   1.4053   64.931   3.4845 8.628723 3.757214 
1 1 1   13   35    7 o   31.550   1.4565   10.207   0.6274   7.0595   1.2411   13.425   1.2687   26.508   2.3410   36.593   1.7336 -10.08505 2.913008 
1 1 1   13   35    8 o   27.013   1.6683   7.3242   0.6366   7.7476   1.3210   6.9304   1.2288   27.764   2.3789   26.261   2.3396 1.502771 3.336580 
1 1 1   13   35    9 o   13.579   2.6751   1.8425   0.5276   2.7003   1.2687   1.2319   0.9032   15.999   3.9771   11.159   3.5788 4.840460 5.350263 
1 1 1   13   35   10 o   76.473   1.2690   58.463   1.3666   62.804   2.9368   54.685   2.5559   79.110   1.8562   73.836   1.7308 5.273628 2.537921 
1 1 1   13   35   11 o   48.453   1.3471   23.540   0.9211   22.745   1.7603   24.413   1.9323   47.602   1.8489   49.305   1.9595 -1.703148 2.694141 
1 1 1   13   35   12 o   45.923   1.3452   21.227   0.8681   24.622   1.7787   17.990   1.6957   49.529   1.7956   42.317   2.0036 7.212250 2.690459 
1 1 1   13   35   13 o   44.297   1.4491   19.727   0.9069   18.481   1.7940   21.000   1.8340   42.878   2.0920   45.716   2.0058 -2.838467 2.898274 
1 1 1   13   35   14 o   44.044   1.5267   19.532   0.9495   19.111   1.9446   19.934   1.8555   43.570   2.2315   44.518   2.0840 -0.9475517 3.053313 
1 1 1   13   35   15 o   39.259   1.7533   15.628   0.9662   17.093   1.8801   14.079   1.9876   41.188   2.2823   37.330   2.6622 3.857391 3.506577 
1 1 1   13   35   16 o   19.257   3.1615   3.9688   0.8521   3.0013   1.6435   5.0104   1.7695   16.780   4.7074   21.733   4.2215 -4.953167 6.323051 
1 1 1   13   35   17 o   14.746   3.5178   2.1439   0.8755   2.4914   1.7449   1.7940   1.7572   15.531   4.9737   13.961   4.9763 1.569230 7.035694 
1 1 1   13   35   18 o   22.338   3.1527   5.3817   0.9743   7.2929   1.9814   3.5328   1.9169   26.628   3.7207   18.048   5.0907 8.579927 6.305403 
1 1 1   13   35   19 o   13.501   3.6864   1.3882   0.9990   1.2442   1.9722   1.5360   2.0244   13.186   5.1584   13.815   5.2676 -0.6290665 7.372714 
1 1 1   13   35   20 f   28.177   2.6277   8.2123   1.0443   7.5233   1.9784   8.9825   2.2118   26.941   3.6717   29.413   3.7600 -2.471733 5.255375 
1 1 1   13   35   21 o   16.173   3.5427   2.6282   0.9884   0.8417   1.9907   4.3899   1.9630   12.455   5.0710   19.891   4.9486 -7.436474 7.085457 
1 1 1   13   35   22 o   37.354   1.9794   14.355   1.0380   13.400   2.1688   15.231   1.9907   36.089   3.0049   38.619   2.5773 -2.530079 3.958748 
1 1 1   13   35   23 o   16.746   3.7505   2.6386   1.1803   4.6111   1.8155  -1.0260   3.3731   20.381   4.5677   13.111   5.9497 7.270616 7.500909 
1 1 1   13   35   24 o   13.257   3.9930   0.2233   1.3470   1.6527   2.1135  -2.2886   3.7140   13.844   5.3555   12.669   5.9240 1.175564 7.985973 
1 1 1   13   35   25 o   15.469   4.5022   1.8472   1.4473   1.6466   2.2303   2.2180   4.1226   13.922   5.4757   17.016   7.1482 -3.093481 9.004492 
1 1 1   13   35   26 o   29.752   3.0402   9.8733   1.2059   11.901   2.3316   7.7015   2.4975   33.551   3.4748   25.952   4.9898 7.598608 6.080475 
1 1 1   13   35   27 o   24.551   3.4409   7.3230   1.1386   9.8212   2.0797   4.3008   2.5160   30.375   3.4234   18.727   5.9699 11.64754 6.881803 
1 1 1   13   35   28 o   26.361   3.6965   8.3550   1.3182   9.5508   2.4084   6.9089   2.9123   29.439   4.0906   23.284   6.1583 6.155527 7.393022 
1 1 1   13   35   29 o   33.140   2.7900   11.916   1.2688   8.1992   2.1965   17.000   3.0044   27.072   4.0567   39.208   3.8314 -12.13553 5.580019 
1 1 1   13   35   30 f   11.418   3.8542  -1.7198   1.5102  -1.0045   2.2487  -3.1826   4.5988   10.128   4.6867   12.707   6.1201 -2.579515 7.708499 
1 1 1   13   35   31 o   18.962   4.1538   4.5075   1.5718   7.2899   2.4760  -0.3287   4.3039   24.141   5.2738   13.784   6.4189 10.35687 8.307529 
1 1 1   13   36    0 o  115.774   2.5661  135.325   4.1999  130.624   8.2268  140.227   8.5801  113.725   3.6170  117.823   3.6411 -4.098419 5.132254 
1 1 1   13   36    1 o   36.468   2.9292   13.492   1.3790   13.544   2.2211   13.406   3.6372   36.673   3.0282   36.263   5.0151 0.4098511 5.858444 
1 1 1   13   36    2 o   36.481   3.1252   13.614   1.5928   14.985   3.0505   12.116   3.3331   38.471   3.9646   34.490   4.8320 3.981663 6.250357 
1 1 1   13   36    3 o   63.909   2.7862   41.163   2.5021   44.544   5.4620   38.305   4.6172   66.281   4.1204   61.536   3.7516 4.744621 5.572426 
1 1 1   13   36    4 o   70.768   2.5899   49.550   2.5188   59.157   6.1163   42.824   4.2824   76.394   4.0031   65.141   3.2870 11.25359 5.179724 
1 1 1   13   36    5 o   24.942   3.5877   6.7413   0.6520   6.9304   0.7987   5.9013   3.5482   26.299   1.5185   23.584   7.0129 2.714714 7.175388 
1 1 1   13   36    6 o  124.781   2.1233  160.553   3.2235  168.868   5.0012  145.477   9.0685  129.729   1.9276  119.833   3.7838 9.896362 4.246514 
1 1 1   13   36    7 o   49.678   1.7682   26.562   1.0180   30.164   1.5759   19.989   2.8754   54.868   1.4361   44.488   3.2317 10.37978 3.536395 
1 1 1   13   36    8 f   81.584   1.3850   66.265   1.5846   74.957   3.5205   59.151   2.8815   86.395   2.0374   76.772   1.8767 9.622826 2.770032 
1 1 1   13   36    9 o   13.857   2.8820   1.9435   0.6339   1.0967   1.3025   2.7464   1.2349   11.593   4.2691   16.122   3.8727 -4.528803 5.763990 
1 1 1   13   36   10 o   74.980   1.2969   56.369   1.3738   59.698   2.8477   53.265   2.6542   77.115   1.8464   72.845   1.8218 4.269409 2.593893 
1 1 1   13   36   11 f   39.064   1.4502   15.351   0.7995   16.635   1.6097   14.085   1.5882   40.694   1.9778   37.433   2.1214 3.261051 2.900378 
1 1 1   13   36   12 o   70.224   1.4014   49.426   1.3873   52.504   2.9522   46.697   2.6173   72.270   2.0425   68.178   1.9195 4.092262 2.802879 
1 1 1   13   36   13 o   50.662   1.4931   25.620   1.0619   29.298   2.3439   22.573   1.9415   53.951   2.1723   47.373   2.0491 6.577717 2.986265 
1 1 1   13   36   14 o   60.225   1.5120   36.411   1.2817   38.391   2.7556   34.689   2.3962   61.733   2.2319   58.717   2.0404 3.016373 3.024001 
1 1 1   13   36   15 o   45.451   1.5920   20.781   1.0208   19.501   1.9384   22.204   2.1565   43.984   2.2035   46.918   2.2982 -2.933445 3.183927 
1 1 1   13   36   16 o   18.237   3.1094   3.4302   0.8811   1.3363   1.6804   5.7385   1.8524   12.854   4.8266   23.619   3.9214 -10.76535 6.218832 
1 1 1   13   36   17 o   26.027   2.5630   6.9698   0.9408   6.3406   1.8708   7.6063   1.8924   24.815   3.7695   27.239   3.4736 -2.423328 5.125964 
1 1 1   13   36   18 o   18.069   3.1779   3.5805   0.8838   5.0780   1.5206   1.5022   2.1105   22.233   3.4198   13.905   5.3573 8.328056 6.355756 
1 1 1   13   36   19 o   15.302   3.5415   2.4107   0.8610   2.0398   1.4899   2.9184   2.0398   14.053   4.6018   16.552   5.3844 -2.498931 7.082917 
1 1 1   13   36   20 o   40.038   2.1255   16.515   1.1945   17.876   2.3132   15.062   2.4699   41.828   2.7652   38.247   3.2288 3.580620 4.251051 
1 1 1   13   36   21 o   17.446   3.3008   3.3845   0.8302   2.8293   1.9476   3.7970   1.4469   16.198   5.2613   18.695   3.9876 -2.497007 6.601690 
1 1 1   13   36   22 o   18.380   3.7619   3.8122   1.0342   4.0950   2.1043   3.5389   2.0337   19.004   5.3251   17.757   5.3152 1.247221 7.523810 
1 1 1   13   36   23 o   26.687   2.7831   7.4286   1.0235   6.5864   1.7603   8.5985   2.4453   25.066   3.5112   28.308   4.3191 -3.241859 5.566212 
1 1 1   13   36   24 o   17.087   3.6077   3.3108   0.9244   3.5328   2.1228   3.1396   1.6374   17.518   5.4688   16.657   4.7069 0.8609180 7.215449 
1 1 1   13   36   25 o   16.893   3.9934   3.2554   1.1323   3.6895   2.0429   2.7156   2.5405   17.780   5.3283   16.005   5.9496 1.774382 7.986777 
1 1 1   13   36   26 o   14.040   4.2185   1.0251   1.3972   1.6681   2.1535  -0.1628   3.9782   13.703   5.3834   14.377   6.4963 -0.6735163 8.436981 
1 1 1   13   36   27 o   9.8537   3.2463  -1.1527   1.0384  -1.0045   1.7172  -1.3793   2.6266   8.8878   4.1063   10.820   5.0292 -1.931948 6.492638 
1 1 1   13   36   28 o   12.663   4.1005  -0.3007   1.5275   0.2550   2.3470  -1.3363   4.3745   11.743   5.1681   13.582   6.3676 -1.838045 8.200947 
1 1 1   13   36   29 o   18.118   4.0765   4.1475   1.1913   4.6019   2.0675   3.5297   2.8109   19.350   5.2212   16.886   6.2619 2.464561 8.153028 
1 1 1   13   36   30 o   16.753   4.1209   3.4559   1.1623   2.1965   1.9538   5.3053   2.8692   13.938   5.2103   19.568   6.3860 -5.630029 8.241824 
1 1 1   13   36   31 o   12.741   3.7486   0.5032   1.2805   3.1457   2.4330  -2.4330   2.7034   15.650   5.8214   9.8311   4.7244 5.819168 7.497235 
1 1 1   13   37    0 o   87.497   2.6754   77.807   3.2840   73.233   6.9181   81.939   6.2515   84.953   4.0717   90.040   3.4715 -5.086426 5.350738 
1 1 1   13   37    1 o   55.683   2.5462   31.591   1.9501   29.617   4.4052   33.159   3.4990   54.021   4.0774   57.345   3.0508 -3.324688 5.092402 
1 1 1   13   37    2 o   19.325   4.5913   3.6057   1.4835   2.6604   2.7402   4.7217   3.2348   17.288   6.2090   21.361   6.7651 -4.072716 9.182510 
1 1 1   13   37    3 o   58.524   2.5673   34.207   2.0802   38.707   4.8814   30.864   3.6250   61.769   3.9514   55.280   3.2787 6.488293 5.134517 
1 1 1   13   37    4 o   20.551   4.6367   4.3441   1.5163   4.1011   2.9460   4.6019   3.1242   20.042   6.4672   21.059   6.6463 -1.017002 9.273488 
1 1 1   13   37    5 o   62.798   1.7920   39.032   1.1002   38.332   1.4776   41.073   4.3069   61.869   1.1942   63.726   3.3792 -1.857197 3.584033 
1 1 1   13   37    6 o   62.046   1.5663   39.748   1.1663   42.053   1.7940   35.466   3.3331   64.783   1.3847   59.309   2.8100 5.474297 3.132613 
1 1 1   13   37    7 f   73.686   2.0181   55.265   1.6013   55.953   2.2702   53.619   5.4344   74.707   1.5194   72.665   3.7393 2.041718 4.036237 
1 1 1   13   37    8 o   46.304   2.3264   20.910   1.2136   19.661   1.7265   23.866   4.0858   44.245   1.9510   48.364   4.2240 -4.119205 4.652807 
1 1 1   13   37    9 o   53.429   1.2698   28.549   0.9525   30.127   2.0797   27.215   1.7572   54.775   1.8984   52.083   1.6869 2.692139 2.539633 
1 1 1   13   37   10 o   11.311   3.0915   0.5829   0.7527  -0.8571   1.9200   1.5114   1.2380   10.105   4.5423   12.517   4.1947 -2.412409 6.182925 
1 1 1   13   37   11 o   47.070   1.5502   22.285   1.0286   25.107   2.1320   19.655   1.9876   49.955   2.1339   44.184   2.2492 5.771107 3.100366 
1 1 1   13   37   12 o   34.105   1.7004   11.734   0.8191   11.956   1.6036   11.502   1.6742   34.445   2.3278   33.766   2.4792 0.6786842 3.400716 
1 1 1   13   37   13 o   51.933   1.3355   26.854   0.9723   31.599   2.1627   22.979   1.7664   56.054   1.9291   47.812   1.8473 8.242023 2.670929 
1 1 1   13   37   14 o   18.015   2.9015   3.3286   0.8068   1.0721   1.5053   5.9351   1.7388   11.936   4.5448   24.094   3.6083 -12.15821 5.802966 
1 1 1   13   37   15 o   45.675   1.6190   20.849   1.0259   27.860   2.3040   15.222   1.8493   52.544   2.1925   38.807   2.3828 13.73687 3.237972 
1 1 1   13   37   16 o   58.390   1.5326   34.411   1.2596   34.007   2.3777   34.867   2.6788   58.056   2.0478   58.723   2.2809 -0.6669617 3.065246 
1 1 1   13   37   17 o   15.885   3.5203   2.6623   0.8705   2.5743   1.5759   2.7709   1.9446   15.535   4.6848   16.236   5.2557 -0.7008581 7.040603 
1 1 1   13   37   18 o   32.430   2.2722   11.132   0.9887   13.136   1.8002   8.6907   2.1934   35.939   2.5045   28.922   3.7920 7.017477 4.544397 
1 1 1   13   37   19 o   19.331   3.2321   3.8560   0.8913   1.7725   1.4930   6.9427   2.2118   13.372   4.6042   25.291   4.5374 -11.91914 6.464249 
1 1 1   13   37   20 o   20.335   3.1474   4.6695   0.8920   6.0211   1.6005   2.9676   2.0152   24.125   3.3172   16.545   5.3498 7.580145 6.294777 
1 1 1   13   37   21 o   45.538   1.8747   21.220   1.2055   21.796   2.5068   20.687   2.3224   46.105   2.7185   44.971   2.5821 1.133785 3.749382 
1 1 1   13   37   22 o   23.944   3.3867   6.3709   1.1243   5.3545   2.2579   7.3789   2.2395   21.624   5.2631   26.264   4.2635 -4.639368 6.773302 
1 1 1   13   37   23 o   12.579   3.6278   0.9557   0.9954   0.3779   1.7388   1.7295   2.3286   10.922   4.6177   14.237   5.5965 -3.315607 7.255603 
1 1 1   13   37   24 o   14.856   3.9414   2.0253   1.1489   0.7711   2.1166   3.5144   2.5129   12.295   5.1411   17.418   5.9756 -5.123439 7.882838 
1 1 1   13   37   25 o   13.561   3.8250   1.5015   1.1009   1.5145   2.0736   1.4868   2.3470   13.374   5.2736   13.748   5.5418 -0.3740005 7.649979 
1 1 1   13   37   26 f   17.477   3.5619   3.5256   1.0690   1.0967   2.3132   5.6125   1.9876   12.940   5.3905   22.014   4.6574 -9.074317 7.123814 
1 1 1   13   37   27 o   21.996   3.6775   5.8376   1.1281   6.7584   2.3654   4.9981   2.1565   23.745   5.1266   20.247   5.2738 3.498671 7.354909 
1 1 1   13   37   28 o   24.604   3.6594   7.4203   1.2437   8.7552   2.3194   5.8767   2.6819   27.964   4.1470   21.245   6.0306 6.719662 7.318828 
1 1 1   13   37   29 o   49.874   1.8374   26.229   1.2323   26.478   2.1012   25.875   2.9798   50.612   2.0758   49.135   3.0323 1.476940 3.674747 
1 1 1   13   37   30 o   13.824   3.8749   2.0025   1.1312   1.5913   2.5989   2.3194   2.0029   13.509   5.6753   14.139   5.2774 -0.6303215 7.749885 
1 1 1   13   38    0 o   64.846   2.3950   42.522   2.1840   42.787   4.6602   42.289   4.1103   64.991   3.5853   64.701   3.1764 0.2898254 4.789957 
1 1 1   13   38    1 o   69.007   2.5761   48.350   2.5075   52.027   4.9951   44.642   5.0350   71.686   3.4840   66.327   3.7956 5.358429 5.152142 
1 1 1   13   38    2 o   65.945   2.2027   43.642   2.0402   51.622   4.4390   36.855   3.7755   71.489   3.1047   60.400   3.1254 11.08851 4.405368 
1 1 1   13   38    3 o   21.750   4.2348   4.9357   1.2556   4.7247   1.9661   5.3084   3.4744   21.076   4.7742   22.424   6.9958 -1.347998 8.469604 
1 1 1   13   38    4 o   78.538   2.3716   62.719   2.6131   66.954   5.0074   58.098   5.4651   81.399   3.0758   75.676   3.6108 5.723114 4.743279 
1 1 1   13   38    5 o   16.977   3.5286   2.7924   0.6819   3.3423   0.8387   0.3994   3.6495   18.227   2.3005   15.727   6.6716 2.500836 7.057137 
1 1 1   13   38    6 o   65.606   2.1778   44.502   1.3217   45.478   1.7603   41.561   5.3053   67.372   1.3064   63.841   4.1551 3.530319 4.355626 
1 1 1   13   38    7 o   30.849   3.6071   11.537   0.8562   12.755   1.1090   7.4097   3.7571   35.664   1.5548   26.033   7.0447 9.631605 7.214270 
1 1 1   13   38    8 o   10.808   3.5415  -1.9110   1.1795  -0.3256   1.7265  -5.3299   3.7233   10.191   4.4589   11.424   5.5032 -1.233440 7.082906 
1 1 1   13   38    9 o   57.166   1.4014   32.926   1.1290   29.743   2.2579   36.108   2.2579   54.382   2.0760   59.950   1.8832 -5.567272 2.802855 
1 1 1   13   38   10 o   36.024   1.4860   13.081   0.7549   14.214   1.5114   11.950   1.5084   37.595   2.0101   34.453   2.1890 3.141998 2.971942 
1 1 1   13   38   11 o   29.774   1.7939   8.9362   0.7475   8.7921   1.3732   9.1085   1.6404   29.533   2.3248   30.015   2.7328 -0.4812202 3.587852 
1 1 1   13   38   12 o   51.498   1.4008   26.708   1.0191   27.924   2.0275   25.479   2.0490   52.687   1.9241   50.309   2.0364 2.377602 2.801658 
1 1 1   13   38   13 o   46.696   1.5724   22.000   1.0383   21.971   2.0920   22.029   2.0613   46.662   2.2417   46.731   2.2055 -0.6866455E-01 3.144751 
1 1 1   13   38   14 o   12.207   3.2730   1.0356   0.8070   1.8002   1.5944   0.2519   1.6343   13.705   4.7542   10.708   4.4997 2.996877 6.545917 
1 1 1   13   38   15 o   57.431   1.5046   33.312   1.2194   33.288   2.3501   33.337   2.5344   57.431   2.0460   57.431   2.2065 0.4882813E-03 3.009107 
1 1 1   13   38   16 o   17.181   3.3342   3.2015   0.8304   3.0505   1.5483   3.3761   1.7910   16.768   4.5155   17.595   4.9069 -0.8261509 6.668431 
1 1 1   13   38   17 o   47.826   1.6089   23.277   1.0828   25.611   2.1473   20.902   2.1842   50.293   2.1348   45.359   2.4077 4.934921 3.217820 
1 1 1   13   38   18 o   10.533   3.1547   0.2211   0.8052   0.0799   1.4776   0.3901   1.7695   9.8673   4.2174   11.198   4.6926 -1.330532 6.309326 
1 1 1   13   38   19 o   26.518   2.4823   7.3698   0.9108   7.9718   1.6835   6.6601   1.9845   27.837   3.0238   25.200   3.9375 2.637009 4.964613 
1 1 1   13   38   20 o   24.326   2.8238   6.3393   0.9279   6.5034   1.6835   6.1379   2.0675   25.022   3.3640   23.631   4.5363 1.390846 5.647544 
1 1 1   13   38   21 o   11.187   3.4071  -0.4266   1.0506  -2.1811   2.1166   1.3025   2.0859   9.1250   4.3217   13.248   5.2685 -4.123252 6.814265 
1 1 1   13   38   22 o   24.770   2.8982   6.6489   0.9934   7.1393   2.0275   6.1778   1.9476   25.883   3.9166   23.656   4.2731 2.227413 5.796484 
1 1 1   13   38   23 f   14.826   3.9638   1.3533   1.3324   3.5389   2.1228  -2.3316   3.5789   17.434   5.4740   12.219   5.7342 5.214879 7.927546 
1 1 1   13   38   24 o   19.250   3.6156   4.2956   0.9841   4.3469   2.3163   4.2578   1.7111   19.123   5.6621   19.377   4.4980 -0.2540798 7.231221 
1 1 1   13   38   25 o   20.846   3.5226   5.1474   1.0390   6.4143   2.0982   3.9045   2.0582   23.648   4.6004   18.044   5.3359 5.603695 7.045299 
1 1 1   13   38   26 o   16.940   3.8042   3.4410   1.0172   3.5604   1.7480   3.2747   2.4330   17.329   4.8525   16.552   5.8600 0.7763748 7.608310 
1 1 1   13   38   27 o   22.032   4.1334   6.3398   1.3373   7.3974   2.4975   5.1210   2.8785   24.573   5.2372   19.491   6.3962 5.081614 8.266785 
1 1 1   13   38   28 o   24.733   3.4178   7.2897   1.1473   7.9227   2.4760   6.7430   2.1381   25.600   5.0148   23.866   4.6451 1.734173 6.835577 
1 1 1   13   38   29 o   11.170   3.5566  -0.0372   1.1189   0.3195   1.7787  -0.6420   3.0167   10.502   4.5603   11.838   5.4592 -1.336739 7.113297 
1 1 1   13   39    0 o   28.600   4.2644   9.2227   1.7634   14.131   3.3208   3.6649   3.7601   37.171   4.4670   20.029   7.2653 17.14204 8.528715 
1 1 1   13   39    1 f   19.693   4.1626   1.0823   1.8074   9.1914   3.7632  -6.4113   3.4775   29.064   6.6199   10.323   5.0483 18.74084 8.325113 
1 1 1   13   39    2 o   16.281   4.3708   2.0083   1.3466   2.3900   2.1842   1.3947   3.5113   15.955   5.5616   16.608   6.7441 -0.6535273 8.741536 
1 1 1   13   39    3 o   76.513   2.3036   57.860   2.4391   76.293   5.7723   44.372   4.2240   86.798   3.3251   66.228   3.1890 20.57040 4.607179 
1 1 1   13   39    4 o   37.633   3.2475   14.566   1.7179   16.159   3.4038   12.942   3.4683   39.778   4.2784   35.488   4.8866 4.290421 6.494906 
1 1 1   13   39    5 o   35.722   3.6137   13.135   1.8193   11.545   3.4775   14.881   3.8154   33.439   5.1998   38.005   5.0196 -4.566120 7.227354 
1 1 1   13   39    6 o   41.329   1.9102   16.902   0.7941   16.515   1.0783   17.983   3.0136   40.593   1.3281   42.065   3.5821 -1.471699 3.820412 
1 1 1   13   39    7 o   44.073   2.7377   22.283   1.0462   24.644   1.4070   15.440   4.0796   49.575   1.4190   38.572   5.2884 11.00326 5.475438 
1 1 1   13   39    8 f   59.717   2.2728   36.101   1.3565   36.010   1.8493   36.351   5.0903   59.907   1.5435   59.527   4.2756 0.3804245 4.545694 
1 1 1   13   39    9 o   31.377   3.7411   11.735   0.9938   12.967   1.3240   8.0271   3.9844   35.920   1.8430   26.834   7.2517 9.086084 7.482279 
1 1 1   13   39   10 o   46.697   1.5127   22.121   0.9787   20.503   2.1535   23.470   1.7940   45.078   2.3886   48.315   1.8566 -3.237213 3.025302 
1 1 1   13   39   11 o   23.769   2.1113   5.6904   0.6831   6.0365   1.6527   5.4467   1.1643   24.326   3.3970   23.211   2.5080 1.114902 4.222524 
1 1 1   13   39   12 f   13.351   3.1799   1.7009   0.7064   2.3316   1.6036   1.2042   1.2626   15.010   4.7641   11.691   4.2131 3.319766 6.359769 
1 1 1   13   39   13 o   53.874   1.5805   29.313   1.2037   28.729   2.3593   29.921   2.4576   53.332   2.2119   54.416   2.2582 -1.083645 3.160965 
1 1 1   13   39   14 o   26.772   1.9722   7.3061   0.7449   7.7875   1.4776   6.8168   1.5022   27.682   2.6689   25.861   2.9044 1.820826 3.944429 
1 1 1   13   39   15 o   36.873   1.8482   13.762   0.9537   13.074   1.7357   14.601   2.1166   35.900   2.4174   37.847   2.7963 -1.947025 3.696374 
1 1 1   13   39   16 o   19.000   3.2461   4.0096   0.8856   2.6757   1.8217   5.2715   1.7234   15.845   5.0828   22.154   4.0392 -6.309587 6.492273 
1 1 1   13   39   17 o   13.808   3.4343   1.6620   0.8710   2.9983   1.8893   0.5192   1.6159   16.608   5.1542   11.009   4.5399 5.598494 6.868518 
1 1 1   13   39   18 o   10.794   3.2736  -0.4186   0.9640  -2.6481   2.4453   1.0322   1.5913   9.7229   4.6239   11.865   4.6352 -2.142413 6.547188 
1 1 1   13   39   19 o   23.555   3.2077   6.0534   1.0445   6.8475   2.0890   5.2593   2.0890   25.441   4.1055   21.669   4.9299 3.772724 6.415484 
1 1 1   13   39   20 o   20.341   3.3374   4.6388   0.9404   4.5435   1.8002   4.7432   1.9692   20.179   4.5666   20.504   4.8681 -0.3255768 6.674736 
1 1 1   13   39   21 o   22.136   3.3112   5.5103   0.9985   5.4405   1.8616   5.5910   2.1535   22.137   4.3601   22.135   4.9845 0.2183914E-02 6.622392 
1 1 1   13   39   22 o   12.530   4.0066  -0.4240   1.4047  -0.7619   2.2825   0.1167   3.6526   10.780   4.8927   14.280   6.3461 -3.499999 8.013206 
1 1 1   13   39   23 o   13.415   4.2040   0.1913   1.4843   0.5007   2.3624  -0.3318   3.9936   12.424   5.3221   14.406   6.5092 -1.982118 8.408002 
1 1 1   13   39   24 o   16.253   3.6060   2.9987   1.0038   4.2916   1.8401   1.4469   2.2088   19.161   4.8060   13.345   5.3773 5.816253 7.211969 
1 1 1   13   39   25 o   15.474   3.7757   2.7447   1.0202   2.1658   2.2180   3.2379   1.8893   14.451   5.5125   16.497   5.1611 -2.046405 7.551490 
1 1 1   13   39   26 o   13.233   3.7965   1.5386   1.0969   1.6988   1.9046   1.3210   2.5866   13.082   5.0791   13.384   5.6441 -0.3020849 7.592986 
1 1 1   13   39   27 o   17.050   4.0040   3.6316   1.1359   3.1212   2.2671   4.1441   2.2764   16.018   5.6581   18.082   5.6668 -2.063650 8.007960 
1 1 1   13   39   28 o   17.136   3.9735   3.5459   1.1608   1.6005   2.0521   6.0795   2.6726   12.958   5.1989   21.315   6.0105 -8.357045 7.947016 
1 1 1   13   39   29 o   18.932   3.5876   4.6844   1.1602   7.0810   2.0521   1.5667   2.6696   24.435   4.3557   13.429   5.7019 11.00585 7.175189 
1 1 1   13   40    0 o   38.306   3.4235   15.203   1.8339   17.547   3.6372   12.819   3.6987   41.401   4.3927   35.212   5.2521 6.189171 6.846925 
1 1 1   13   40    1 o   15.441   4.2747   1.5787   1.3004   1.9292   2.0859   0.9984   3.4529   14.886   5.4102   15.997   6.6198 -1.110459 8.549378 
1 1 1   13   40    2 o   23.614   4.5986   6.0955   1.6413   7.7107   2.9645   4.0919   3.6772   26.738   5.7111   20.491   7.2092 6.246756 9.197227 
1 1 1   13   40    3 o   27.349   4.7681   8.3448   1.8530   10.049   3.3700   6.2638   4.1165   30.604   5.7181   24.093   7.6317 6.510286 9.536172 
1 1 1   13   40    4 o   30.103   3.0722   9.2934   1.3076   9.4525   2.6573   9.1392   2.5743   30.350   4.3777   29.855   4.3115 0.4958591 6.144304 
1 1 1   13   40    5 f   24.614   4.3724   6.4367   1.7465   10.399   3.3116   2.0152   3.6956   31.643   5.2327   17.584   7.0064 14.05957 8.744761 
1 1 1   13   40    6 o   16.039   3.5305   2.3158   0.6252   2.8017   0.7465  -0.1874   3.8461   16.678   2.2380   15.400   6.6969 1.277337 7.060982 
1 1 1   13   40    7 o   23.067   3.8294   6.3156   0.7891   7.0472   0.9830   3.3393   3.9997   26.478   1.8563   19.656   7.4305 6.821882 7.658885 
1 1 1   13   40    8 o   19.622   3.7030   4.1312   0.8087   4.6633   1.0383   2.2579   3.6557   21.495   2.4153   17.749   7.0010 3.746031 7.405924 
1 1 1   13   40    9 o   32.630   3.5206   11.050   1.0240   10.841   1.3517   11.704   4.2240   32.805   2.0602   32.454   6.7331 0.3508797 7.041243 
1 1 1   13   40   10 o   26.903   3.9997   7.4239   0.9969   7.0840   1.2964   8.5555   4.3162   26.469   2.4489   27.338   7.6154 -0.8689899 7.999454 
1 1 1   13   40   11 o   15.072   2.5853   2.2912   0.6209   4.0366   1.2995   0.6943   1.1889   19.882   3.2680   10.263   4.0070 9.618812 5.170684 
1 1 1   13   40   12 o   37.369   1.8343   14.121   0.9662   15.409   2.0613   12.985   1.8186   38.955   2.6457   35.782   2.5413 3.173763 3.668509 
1 1 1   13   40   13 o   18.572   2.9234   3.6205   0.7927   1.8063   1.4592   5.7784   1.7357   13.477   4.5541   23.667   3.6669 -10.19056 5.846828 
1 1 1   13   40   14 o   11.061   3.5759  -1.5531   1.2732  -0.4577   2.2548  -2.9737   2.9245   11.350   5.0222   10.773   5.0918 0.5765772 7.151831 
1 1 1   13   40   15 o   42.267   2.0055   18.277   1.1957   18.060   2.4822   18.478   2.3071   41.985   2.9560   42.549   2.7111 -0.5639305 4.010993 
1 1 1   13   40   16 o   32.074   2.1122   10.556   0.9564   11.526   1.9599   9.6307   1.8678   33.531   2.9226   30.616   3.0503 2.914289 4.224421 
1 1 1   13   40   17 o   30.061   2.1643   9.2972   0.8962   9.4034   2.0675   9.2160   1.5821   30.098   3.4345   30.024   2.6347 0.7432556E-01 4.328684 
1 1 1   13   40   18 o   16.311   4.0011   2.7585   1.1413   3.6403   2.3685   1.9384   2.2026   18.018   5.7972   14.604   5.5160 3.413833 8.002119 
1 1 1   13   40   19 o   27.264   2.8526   8.1889   1.0197   11.142   2.0675   5.3146   2.0122   32.761   3.1554   21.767   4.7533 10.99367 5.705291 
1 1 1   13   40   20 o   51.172   1.9959   27.239   1.4292   29.749   2.7464   24.515   2.9798   53.799   2.5524   48.545   3.0691 5.254242 3.991790 
1 1 1   13   40   21 f   22.982   3.1815   5.9941   0.9940   7.1301   1.8647   4.6971   2.1289   25.925   3.5964   20.039   5.2492 5.885441 6.363046 
1 1 1   13   40   22 o   36.833   2.4291   14.378   1.2548   12.199   2.4852   16.601   2.5344   33.865   3.6694   39.801   3.1838 -5.936264 4.858106 
1 1 1   13   40   23 o   14.258   3.5947   2.0223   0.9791   3.0106   1.7111   0.7004   2.2886   16.111   4.8862   12.405   5.2737 3.705767 7.189382 
1 1 1   13   40   24 o   11.963   3.6116   0.5936   1.0517   0.0645   1.8401   1.2995   2.4545   10.517   4.6024   13.409   5.5671 -2.892464 7.223235 
1 1 1   13   40   25 o   11.485   3.8746  -1.5950   1.4448  -2.1995   2.2026  -0.4424   4.1994   9.0541   4.3299   13.917   6.4266 -4.862772 7.749143 
1 1 1   13   40   26 o   12.935   3.8342   1.1404   1.1867   1.5022   2.1903   0.7127   2.5897   13.169   5.3348   12.701   5.5087 0.4680595 7.668467 
1 1 1   13   40   27 o   36.505   2.3639   14.623   1.2002   16.755   2.3347   12.368   2.4699   39.597   2.9481   33.413   3.6960 6.184082 4.727794 
1 1 1   13   40   28 o   30.981   3.1382   11.545   1.2098   13.259   2.0951   9.2037   2.8631   35.118   2.9829   26.844   5.5222 8.274719 6.276330 
1 1 1   13   41    0 o   43.216   3.3630   19.750   1.9518   22.496   3.4929   16.272   4.4237   46.969   3.7183   39.463   5.6048 7.505466 6.726061 
1 1 1   13   41    1 o   32.737   4.2371   11.285   1.8985   8.4203   3.4007   14.905   4.2977   27.738   6.2758   37.736   5.6944 -9.998146 8.474229 
1 1 1   13   41    2 o   44.908   3.0460   20.401   1.9040   17.578   3.3515   24.115   4.4083   41.435   4.0444   48.381   4.5559 -6.945686 6.092024 
1 1 1   13   41    3 o   27.503   4.4271   8.3268   1.6859   9.2897   3.2563   7.2929   3.4959   29.322   5.7578   25.683   6.7263 3.639151 8.854116 
1 1 1   13   41    4 o   16.652   4.6769   0.7538   1.7198  -2.0275   2.9491   4.6449   4.1257   11.747   5.4097   21.556   7.6309 -9.809271 9.353886 
1 1 1   13   41    5 o   18.961   4.8804   2.7483   1.8242  -0.0369   3.4775   5.8214   3.8369   14.785   6.3975   23.138   7.3719 -8.353534 9.760846 
1 1 1   13   41    6 o   51.382   2.3903   25.087   1.1156   23.473   1.4408   30.625   4.9428   48.359   1.4897   54.405   4.5426 -6.046059 4.780641 
1 1 1   13   41    7 o   33.500   3.5155   11.922   0.9067   11.953   1.1489   11.806   4.3008   34.488   1.6657   32.513   6.8308 1.974518 7.030913 
1 1 1   13   41    8 o   48.119   2.1835   23.212   1.1442   22.696   1.6159   24.465   3.9199   47.511   1.7005   48.727   4.0223 -1.215572 4.366989 
1 1 1   13   41    9 o   28.968   3.9085   10.054   1.0380   11.121   1.3947   6.9519   4.0581   33.202   2.1003   24.733   7.5295 8.469370 7.816983 
1 1 1   13   41   10 o   15.915   3.5890   1.8283   1.0247   3.7816   1.3425  -4.4698   4.3284   18.870   3.6886   12.959   6.1576 5.911429 7.177911 
1 1 1   13   41   11 o   16.311   3.6845   1.9734   1.0415   3.8891   1.3363  -4.7954   4.7217   19.142   3.6223   13.479   6.4174 5.662809 7.369097 
1 1 1   13   41   12 o   26.013   2.0247   6.8896   0.7433   6.3160   1.4193   7.5203   1.5606   24.881   2.8521   27.145   2.8745 -2.264235 4.049386 
1 1 1   13   41   13 o   45.917   1.6027   21.146   1.0103   23.108   2.4115   19.731   1.7388   47.650   2.5305   44.184   1.9676 3.465847 3.205437 
1 1 1   13   41   14 o   57.989   1.7900   34.280   1.4653   36.265   2.9092   32.265   2.9522   59.721   2.4357   56.257   2.6239 3.464115 3.580098 
1 1 1   13   41   15 o   37.414   1.9145   14.286   1.0112   13.151   1.9415   15.520   2.1105   35.867   2.7066   38.962   2.7083 -3.095562 3.828912 
1 1 1   13   41   16 o   14.922   3.7262   2.2267   0.9873   2.6020   1.9384   1.8371   2.0122   15.661   5.2489   14.183   5.2903 1.478711 7.452414 
1 1 1   13   41   17 o   14.967   4.0080   1.7743   1.1807   2.7341   1.8002  -0.0553   3.4314   15.826   5.0502   14.108   6.2250 1.718741 8.015966 
1 1 1   13   41   18 o   14.755   4.1172   1.4956   1.3127   2.6327   2.1043  -0.3901   3.4898   15.721   5.4610   13.788   6.1629 1.932336 8.234350 
1 1 1   13   41   19 o   31.677   2.3008   10.445   1.0254   12.144   2.1965   8.9579   1.9231   34.096   3.2210   29.258   3.2864 4.837305 4.601656 
1 1 1   13   41   20 o   24.159   3.4409   6.6599   1.1356   6.1624   2.2364   7.1731   2.3071   23.151   4.9731   25.167   4.7570 -2.015169 6.881880 
1 1 1   13   41   21 o   35.301   2.5001   13.282   1.2273   10.325   2.3962   16.386   2.5160   31.057   3.8576   39.544   3.1812 -8.486292 5.000159 
1 1 1   13   41   22 o   20.714   3.5990   5.0737   1.0411   5.2378   1.9016   4.8753   2.3009   21.359   4.5836   20.068   5.5499 1.290642 7.197981 
1 1 1   13   41   23 o   12.862   3.9194   0.6362   1.3061  -0.0799   2.8846   1.2288   2.3869   12.509   5.5969   13.214   5.4883 -0.7043428 7.838773 
1 1 1   13   41   24 o   14.049   4.3017   1.1056   1.5314   1.7019   2.4084   0.0645   4.2056   13.758   5.5859   14.340   6.5435 -0.5813532 8.603494 
1 1 1   13   41   25 o   20.391   4.3370   5.3906   1.3586   4.2332   2.5375   6.7246   2.9245   18.174   6.0054   22.609   6.2589 -4.435049 8.674057 
1 1 1   13   41   26 o   11.018   3.7828  -2.4948   1.5730  -2.2241   2.4084  -3.0044   4.5343   9.4435   4.5189   12.593   6.0678 -3.149192 7.565633 
1 1 1   13   41   27 o   20.762   3.5569   5.2479   1.2970   9.8734   2.6634   0.8571   2.5283   29.013   4.5900   12.511   5.4349 16.50225 7.113811 
1 1 1   13   42    0 o   14.579   4.3868   0.2804   1.5166   1.3578   2.3409  -1.7019   4.3069   14.247   5.6078   14.912   6.7476 -0.6647463 8.773637 
1 1 1   13   42    1 o   22.224   5.0372   5.3229   1.7906   5.6555   3.2625   4.9183   3.9690   22.690   6.7200   21.758   7.5055 0.9319267 10.07433 
1 1 1   13   42    2 o   15.680   4.7360   0.3079   1.8747   1.2411   3.4468  -0.8049   4.1103   16.111   6.6350   15.249   6.7599 0.8625717 9.472054 
1 1 1   13   42    3 o   42.720   3.1566   19.009   1.8883   21.274   3.6925   16.638   3.8646   45.466   4.0607   39.974   4.8339 5.492741 6.313165 
1 1 1   13   42    4 o   46.328   3.1705   22.763   2.0001   28.960   3.9352   16.358   4.0673   53.154   3.7017   39.502   5.1483 13.65215 6.340923 
1 1 1   13   42    5 o   35.564   3.8848   13.287   1.9429   11.922   3.5912   14.896   4.2332   33.640   5.3377   37.489   5.6460 -3.848858 7.769658 
1 1 1   13   42    6 o   16.499   4.8096   0.8266   1.8524  -1.3394   3.3300   3.5420   4.1748   13.134   5.9386   19.864   7.5673 -6.730928 9.619255 
1 1 1   13   42    7 o   44.236   3.0862   19.162   1.0319   18.410   1.2718   22.395   5.4712   42.810   1.4854   45.662   5.9911 -2.851528 6.172462 
1 1 1   13   42    8 f   43.762   2.7368   18.547   1.1209   17.354   1.4653   22.429   4.7677   41.515   1.7648   46.010   5.1812 -4.495399 5.473510 
1 1 1   13   42    9 o   21.795   4.0903   5.1930   1.0163   5.6279   1.3302   3.7847   4.3069   23.506   2.8295   20.084   7.6757 3.422066 8.180652 
1 1 1   13   42   10 o   22.831   3.9405   6.3906   1.0855   7.9350   1.4316   1.5452   4.4913   27.944   2.5615   17.719   7.4531 10.22511 7.880940 
1 1 1   13   42   11 o   18.592   4.5128   3.1461   1.0259   2.5436   1.3240   5.2193   4.5558   15.329   4.1972   21.855   7.9903 -6.525675 9.025623 
1 1 1   13   42   12 o   41.908   2.9797   17.239   1.3259   15.640   1.8186   21.544   4.8937   39.252   2.3166   44.564   5.4907 -5.311989 5.959396 
1 1 1   13   42   13 o   33.902   2.0191   11.535   0.9470   13.913   2.2518   9.8089   1.6343   36.799   3.0595   31.005   2.6355 5.793844 4.038162 
1 1 1   13   42   14 o   11.448   3.1759   0.8107   0.7761   1.4715   1.4961   0.0983   1.6128   12.626   4.5825   10.270   4.3983 2.356178 6.351754 
1 1 1   13   42   15 o   11.733   3.3814   0.7121   0.8886   1.1028   1.5913   0.2181   2.0122   11.980   4.6444   11.486   4.9158 0.4940805 6.762791 
1 1 1   13   42   16 o   21.346   2.8954   5.2509   0.8671   8.5617   1.7265   1.9108   1.7418   28.795   2.9978   13.897   4.9543 14.89825 5.790735 
1 1 1   13   42   17 o   12.957   4.0849  -0.2110   1.4386  -0.3133   2.3839  -0.0553   3.6280   11.615   5.1486   14.299   6.3434 -2.684166 8.169857 
1 1 1   13   42   18 o   16.471   3.6963   3.0548   0.9593   2.8846   1.7695   3.2563   2.0951   16.018   4.9915   16.924   5.4530 -0.9066429 7.392612 
1 1 1   13   42   19 o   14.614   3.4282   1.2087   1.1147   3.8984   1.6497  -4.3960   3.4376   18.530   4.4916   10.698   5.1803 7.832171 6.856373 
1 1 1   13   42   20 o   21.900   3.7909   5.6412   1.1647   5.8859   2.2395   5.3760   2.4269   22.552   5.0863   21.248   5.6225 1.303638 7.581778 
1 1 1   13   42   21 o   11.825   3.6076   0.3777   1.1001   0.0707   2.1565   0.6973   2.2456   11.328   4.9698   12.322   5.2306 -0.9932222 7.215145 
1 1 1   13   42   22 o   11.192   3.5436  -0.6363   1.1929  -2.0982   2.3347   0.8909   2.4392   9.5507   4.5307   12.834   5.4498 -3.283086 7.087141 
1 1 1   13   42   23 o   11.066   3.5160  -0.1142   1.0555   0.1905   1.6282  -0.6758   3.0013   10.097   4.3735   12.035   5.5065 -1.937680 7.031950 
1 1 1   13   42   24 o   37.067   2.7029   15.031   1.4082   13.560   2.5958   16.776   3.0781   35.215   3.6857   38.919   3.9546 -3.703770 5.405838 
1 1 1   13   42   25 o   11.409   3.7836  -0.8719   1.3289  -0.1628   1.9231  -2.4576   4.3008   10.223   4.5719   12.595   6.0299 -2.372641 7.567182 
1 1 1   13   42   26 o   13.184   3.9423   1.3488   1.2692   0.8970   2.4975   1.8155   2.5805   12.537   5.4233   13.831   5.7232 -1.294147 7.884588 
1 1 1   13   43    0 o   17.430   4.2583   2.2406   1.5074   4.8630   2.4791  -1.8278   3.8461   21.035   5.7361   13.826   6.2951 7.209676 8.516504 
1 1 1   13   43    1 o   23.363   4.4920   5.7941   1.7915   10.135   3.4191   1.0168   3.7632   30.424   5.8270   16.302   6.8380 14.12234 8.983963 
1 1 1   13   43    2 o   15.769   4.4931   1.3710   1.5768   0.1382   3.3608   2.4607   2.9706   14.615   6.3061   16.924   6.4019 -2.309630 8.986210 
1 1 1   13   43    3 o   61.555   3.1042   40.884   2.5365   55.059   4.9736   26.130   5.1763   73.347   3.3904   49.763   5.2010 23.58381 6.208476 
1 1 1   13   43    4 o   26.661   5.0885   8.1795   1.9808   9.3297   3.8891   6.9857   4.0366   28.624   6.8705   24.698   7.5077 3.925200 10.17692 
1 1 1   13   43    5 o   17.729   4.8702   2.2200   1.7549   0.3594   3.0505   4.7401   4.1318   14.176   6.0594   21.281   7.6262 -7.104739 9.740386 
1 1 1   13   43    6 f   27.166   5.4804   8.6122   2.1756   8.1715   3.8400   9.1883   5.0196   26.599   7.0881   27.733   8.3606 -1.133667 10.96081 
1 1 1   13   43    7 o   23.738   4.1340   4.2119   0.7144   3.0751   0.8387   10.746   4.8200   17.416   2.4077   30.060   7.9097 -12.64351 8.268067 
1 1 1   13   43    8 o   33.573   3.6571   11.482   1.0329   10.878   1.3271   13.603   4.6602   32.812   2.0223   34.334   7.0290 -1.521759 7.314175 
1 1 1   13   43    9 o   35.292   4.3066   13.716   1.1714   13.603   1.4776   14.150   5.6525   36.678   2.0143   33.905   8.3742 2.773350 8.613101 
1 1 1   13   43   10 o   12.290   4.0594  -1.2264   1.3262  -1.0383   1.8647  -1.6896   4.5926   9.5698   4.3643   15.009   6.8461 -5.439521 8.118888 
1 1 1   13   43   11 o   16.925   4.4984   2.4908   1.1666   2.4730   1.5606   2.5436   4.6203   15.178   4.6792   18.671   7.6843 -3.493344 8.996867 
1 1 1   13   43   12 o   22.674   4.3359   5.5361   1.1314   5.4467   1.5022   5.8091   4.5834   22.961   3.2712   22.386   8.0311 0.5751305 8.671777 
1 1 1   13   43   13 o   30.325   4.3311   10.074   1.2387   9.6614   1.6374   11.357   5.0872   30.726   2.6645   29.923   8.2423 0.8027992 8.662237 
1 1 1   13   43   14 o   23.392   2.7268   5.8958   0.8587   7.8274   1.7910   4.1165   1.6497   27.474   3.2594   19.311   4.3723 8.162535 5.453554 
1 1 1   13   43   15 o   12.833   3.5070   1.3230   0.9012   1.7695   1.9354   0.9339   1.6865   13.851   5.1841   11.815   4.7245 2.036269 7.013990 
1 1 1   13   43   16 o   17.384   3.6492   3.4326   0.9596   3.7417   2.0275   3.1549   1.8217   18.057   5.2821   16.710   5.0364 1.347052 7.298302 
1 1 1   13   43   17 o   15.364   4.2345   2.1222   1.2429   2.2733   1.9016   1.8371   3.5881   14.697   5.1829   16.030   6.6978 -1.333015 8.468959 
1 1 1   13   43   18 o   14.627   4.0352   1.9383   1.1685   1.4223   1.9999   2.6634   2.8109   13.121   5.1773   16.134   6.1908 -3.013078 8.070393 
1 1 1   13   43   19 o   15.593   3.8677   2.6618   1.0580   2.8293   2.0797   2.4883   2.1535   15.908   5.4368   15.277   5.5025 0.6312962 7.735427 
1 1 1   13   43   20 o   9.9791   3.3009  -1.5242   1.0286  -2.6296   1.6558   0.2888   2.7156   7.2711   3.5416   12.687   5.5714 -5.415823 6.601728 
1 1 1   13   43   21 o   13.442   3.7595   1.4556   1.1020   0.3195   2.2272   2.5682   2.1811   11.708   5.0937   15.177   5.5307 -3.469620 7.518923 
1 1 1   13   43   22 o   13.879   4.0728   0.8002   1.4502   2.7740   2.2671  -2.7034   4.0243   15.447   5.6377   12.311   5.8793 3.135777 8.145576 
1 1 1   13   43   23 o   15.448   3.4963   2.8175   0.8948   3.4529   1.6036   2.0152   2.0244   17.061   4.5960   13.836   5.2699 3.224438 6.992504 
1 1 1   13   43   24 o   9.0284   2.9823  -1.8181   1.0066  -4.1288   2.3962  -0.1444   1.7357   8.2543   4.0652   9.8024   4.3648 -1.548045 5.964672 
1 1 1   13   43   25 o   15.137   4.0361   1.4593   1.5210   4.7217   2.4361  -3.9629   4.0489   18.850   5.8533   11.424   5.5587 7.425724 8.072149 
1 1 1   13   43   26 o   13.089   4.0677   0.5284   1.5334   2.1596   2.4023  -2.3501   4.2394   13.936   5.6110   12.241   5.8908 1.694121 8.135469 
1 1 1   13   44    0 o   26.237   5.4792   7.9972   2.1768   6.5249   4.0919   9.6706   4.6510   23.867   7.6138   28.607   7.8815 -4.740374 10.95850 
1 1 1   13   44    1 o   46.478   3.5920   23.111   2.3042   29.436   4.7217   17.083   4.5005   53.059   4.4494   39.897   5.6401 13.16225 7.183914 
1 1 1   13   44    2 o   31.703   4.2909   11.175   1.6954   11.477   2.7003   10.666   4.5558   33.245   4.0611   30.161   7.5601 3.084003 8.581837 
1 1 1   13   44    3 o   33.773   4.8168   12.823   2.1896   11.161   3.8891   14.964   5.0104   31.468   6.4020   36.079   7.1987 -4.610971 9.633615 
1 1 1   13   44    4 o   19.222   4.8336   3.7313   1.5708   3.6925   2.4975   3.7970   4.2332   18.477   5.9538   19.968   7.6161 -1.491541 9.667130 
1 1 1   13   44    5 o   12.174   3.9398  -2.3458   1.6095  -5.1395   3.5389  -0.0154   2.9522   10.876   5.2645   13.472   5.8630 -2.596789 7.879695 
1 1 1   13   44    6 o   16.671   4.0725   2.2357   1.3180  -0.3901   2.5037   5.1548   2.7832   12.032   5.3122   21.309   6.1743 -9.277354 8.145028 
1 1 1   13   44    7 o   33.382   2.6870   11.745   0.9361   11.962   1.3148   11.207   3.2502   34.411   1.9104   32.354   5.0229 2.057793 5.373948 
1 1 1   13   44    8 o   19.534   3.4319   4.4210   0.7818   5.1302   1.0476   2.3347   3.0812   22.478   2.3301   16.589   6.4562 5.889235 6.863851 
1 1 1   13   44    9 o   18.895   3.5864   3.8370   0.9882   5.6371   1.2564  -2.7955   4.6295   23.499   2.6734   14.291   6.6559 9.207935 7.172722 
1 1 1   13   44   10 o   18.030   4.3047   3.1525   1.0233   3.1764   1.3271   3.0720   4.4698   17.096   3.9566   18.965   7.6464 -1.869244 8.609430 
1 1 1   13   44   11 o   20.052   4.7229   3.6779   1.1037   2.4515   1.4254   7.8858   4.8906   15.021   4.4400   25.084   8.3373 -10.06254 9.445832 
1 1 1   13   44   12 o   17.022   4.9184   1.7316   1.5301  -0.0645   2.1750   5.9935   5.1610   11.505   5.0195   22.539   8.4597 -11.03424 9.836759 
1 1 1   13   44   13 o   26.995   4.3556   6.9567   1.1202   5.4251   1.4346   12.414   5.1118   22.886   3.1343   31.104   8.1278 -8.217800 8.711242 
1 1 1   13   44   14 f   23.335   4.3657   6.4816   1.2179   7.0625   1.6097   4.6756   5.0043   26.087   3.0853   20.583   8.1682 5.504627 8.731495 
1 1 1   13   44   15 o   45.235   1.8621   21.015   1.1881   23.304   2.5037   18.948   2.2610   47.574   2.6313   42.896   2.6354 4.678120 3.724148 
1 1 1   13   44   16 o   18.401   3.5642   3.9047   0.9504   3.8523   1.7633   3.9659   2.0613   18.353   4.7633   18.448   5.3033 -0.9494019E-01 7.128409 
1 1 1   13   44   17 o   16.214   3.7709   2.8422   0.9872   1.8002   1.6865   4.3131   2.3808   13.407   4.8655   19.022   5.7625 -5.615209 7.541883 
1 1 1   13   44   18 o   13.606   3.9522   0.1972   1.3969   2.6051   2.1658  -4.1779   3.9352   15.476   5.5238   11.735   5.6541 3.741276 7.904497 
1 1 1   13   44   19 o   15.912   3.5783   2.5562   1.0569   5.1026   2.1658   0.1290   2.0644   20.657   5.2337   11.168   4.8813 9.488508 7.156672 
1 1 1   13   44   20 o   16.036   3.7932   2.7015   1.1563   4.8875   2.2456   0.3809   2.3839   19.988   5.4632   12.084   5.2638 7.903549 7.586475 
1 1 1   13   44   21 o   12.827   3.7823   1.1794   1.1402   1.2687   2.2118   1.0844   2.3531   12.853   5.3073   12.802   5.3903 0.5150127E-01 7.564575 
1 1 1   13   44   22 f   17.178   3.7335   3.5330   1.1153   1.4653   2.4299   5.2869   2.0613   13.433   5.5557   20.924   4.9890 -7.491426 7.466972 
1 1 1   13   44   23 o   9.7686   3.1845  -0.7590   0.9610   0.0061   2.3777  -1.2780   1.6128   11.375   5.0856   8.1619   3.8340 3.213270 6.368913 
1 1 1   13   44   24 o   14.489   3.4396   2.1376   0.8656   4.6418   2.1750   0.4823   1.4377   19.003   5.4426   9.9758   4.2074 9.027445 6.879248 
1 1 1   13   44   25 o   12.588   3.6649   1.3565   0.9895   2.6696   2.5528   0.5253   1.6159   14.826   5.8497   10.350   4.4166 4.476172 7.329715 
1 1 1   13   45    0 o   41.044   3.7251   18.109   2.0974   18.177   3.6987   18.020   4.8445   41.541   4.4519   40.548   5.9739 0.9933014 7.450262 
1 1 1   13   45    1 o   46.295   3.0004   22.467   1.9621   23.160   4.0673   21.820   3.7908   46.938   4.3326   45.652   4.1519 1.286636 6.000833 
1 1 1   13   45    2 o   15.727   4.9145  -0.1716   2.1483   0.1229   4.0704  -0.5007   4.5496   15.611   6.8383   15.843   7.0603 -0.2329140 9.829062 
1 1 1   13   45    3 o   15.073   4.7430  -0.4540   2.0205  -0.3164   3.6895  -0.6205   4.4667   14.543   6.4310   15.603   6.9733 -1.060415 9.486032 
1 1 1   13   45    4 o   16.602   4.9889   1.1523   2.0042   0.4977   3.5635   1.9937   4.5803   15.101   6.5045   18.104   7.5662 -3.003577 9.977738 
1 1 1   13   45    5 o   21.358   5.3426   4.9743   2.0621   6.1563   3.6741   3.4621   4.7002   22.944   7.2012   19.771   7.8941 3.172655 10.68521 
1 1 1   13   45    6 o   21.692   5.0865   4.9603   2.0557   8.1101   3.7355   1.1059   4.5711   26.192   6.9962   17.193   7.3854 8.998625 10.17308 
1 1 1   13   45    7 o   14.569   4.5635  -1.2805   1.9962   1.6251   3.5512  -5.0104   4.5588   16.257   6.7197   12.880   6.1764 3.377053 9.126974 
1 1 1   13   45    8 o   11.668   3.7048  -0.0389   0.8367   0.6820   1.0322  -3.1242   4.4175   9.7005   3.7447   13.635   6.3936 -3.934113 7.409516 
1 1 1   13   45    9 o   23.246   4.2317   6.4176   1.0109   7.0656   1.2657   3.8461   5.0227   26.332   2.4033   20.160   8.1149 6.172047 8.463328 
1 1 1   13   45   10 o   17.376   3.8904   2.8549   1.0422   4.1318   1.3271  -1.8155   4.8538   19.651   3.5024   15.100   6.9480 4.551396 7.780857 
1 1 1   13   45   11 o   15.358   4.5793   1.4341   1.1023   0.8233   1.4100   3.6219   5.0504   10.978   4.3424   19.738   8.0637 -8.760002 9.158584 
1 1 1   13   45   12 o   26.217   4.6270   6.9004   1.1730   5.6525   1.4961   11.431   5.4313   23.314   3.2086   29.121   8.6801 -5.807354 9.254092 
1 1 1   13   45   13 o   37.915   4.0129   15.486   1.2641   14.703   1.6282   18.208   5.6525   37.980   2.1435   37.850   7.7343 0.1297913 8.025832 
1 1 1   13   45   14 o   14.263   3.7255  -0.1580   1.3016   3.3669   1.7449 -10.5093   5.1241   17.189   4.8596   11.338   5.6481 5.850846 7.450938 
1 1 1   13   45   15 o   22.829   5.0568   5.5173   1.3022   3.9967   1.6835   10.712   5.7508   18.747   4.5331   26.911   9.0408 -8.163338 10.11357 
1 1 1   13   45   16 o   13.690   4.1795   0.7204   1.3288  -0.0061   2.0797   2.0060   3.6803   11.165   4.8896   16.215   6.7797 -5.049444 8.358959 
1 1 1   13   45   17 o   12.824   4.1213  -0.3583   1.4657   0.2580   2.1965  -1.5944   4.4052   11.692   5.0723   13.956   6.4971 -2.263942 8.242610 
1 1 1   13   45   18 o   16.588   4.0144   3.2457   1.1300   3.5604   2.4084   2.9676   2.1289   17.198   5.8507   15.978   5.4983 1.219881 8.028872 
1 1 1   13   45   19 o   34.057   2.5180   12.529   1.2028   12.976   2.2794   12.030   2.5467   34.897   3.2660   33.216   3.8335 1.680107 5.036070 
1 1 1   13   45   20 o   16.996   4.2625   3.1370   1.5054   5.1825   2.3900  -0.3441   4.0673   20.184   5.6813   13.807   6.3561 6.377616 8.525039 
1 1 1   13   45   21 o   11.877   3.6896   0.2883   1.1895  -0.1167   2.2272   0.7526   2.5528   11.065   4.9352   12.689   5.4860 -1.624263 7.379194 
1 1 1   13   45   22 o   10.958   3.3384   0.4329   0.9446   0.0276   1.8739   0.8448   1.9046   10.354   4.5805   11.562   4.8579 -1.207420 6.676873 
1 1 1   13   45   23 o   12.089   4.0619  -1.1969   1.5578  -2.3777   2.3808   1.0383   4.5066   9.2527   4.4433   14.926   6.8009 -5.673133 8.123757 
1 1 1   13   45   24 o   17.166   4.0599   3.9283   1.1432   4.5988   2.5958   3.4007   2.0429   18.153   6.0741   16.179   5.3884 1.974745 8.119706 
1 1 1   13   46    0 o   41.272   4.1332   19.494   2.1991   25.473   4.2486   13.077   4.5588   49.161   4.3211   33.383   7.0470 15.77827 8.266304 
1 1 1   13   46    1 o   19.525   5.2086   3.7825   1.9549   2.7832   3.6035   4.9674   4.2731   17.794   6.9703   21.255   7.7417 -3.460896 10.41725 
1 1 1   13   46    2 o   24.393   4.7910   5.0739   2.2083  -2.6173   3.8861   15.197   5.1149   13.039   6.0826   35.748   7.4039 -22.70852 9.582012 
1 1 1   13   46    3 o   15.490   4.6939   0.6646   1.8433   1.4991   3.2686  -0.4147   4.2271   15.684   6.4606   15.296   6.8113 0.3880930 9.387887 
1 1 1   13   46    4 o   37.670   4.7001   16.393   2.3187   16.970   4.0028   15.600   5.5112   39.657   5.0468   35.683   7.9305 3.974304 9.400174 
1 1 1   13   46    5 o   18.701   4.9722   3.4650   1.6509   3.0935   2.5620   4.1380   4.6418   17.142   6.0189   20.259   7.9162 -3.117447 9.944484 
1 1 1   13   46    6 o   14.460   4.7063  -1.6622   2.0915  -2.6911   3.5267  -0.1628   5.1395   12.191   5.7160   16.729   7.4781 -4.537776 9.412524 
1 1 1   13   46    7 o   18.989   4.7916   3.1861   1.5804   0.5868   2.4822   7.7414   4.3499   13.038   5.5151   24.939   7.8372 -11.90134 9.583202 
1 1 1   13   46    8 o   11.846   3.9065  -1.4906   1.3484  -0.2396   1.9016  -4.5404   4.6356   10.567   4.6512   13.125   6.2778 -2.557143 7.813076 
1 1 1   13   46    9 o   17.143   4.6206   2.4559   0.9947   1.8186   1.2411   5.0289   5.0104   13.112   4.1942   21.174   8.2345 -8.062076 9.241123 
1 1 1   13   46   10 o   15.408   4.6458   1.3801   1.0411   0.6420   1.2933   4.4267   5.3391   10.279   4.1260   20.538   8.3254 -10.25907 9.291697 
1 1 1   13   46   11 o   20.561   4.8542   4.4226   1.2292   3.7693   1.5852   6.6785   5.4743   18.357   4.3737   22.765   8.6673 -4.407778 9.708326 
1 1 1   13   46   12 o   18.657   4.8464   3.2979   1.2005   2.0736   1.5698   7.2776   5.1026   13.969   4.7235   23.344   8.4640 -9.375835 9.692771 
1 1 1   13   46   13 o   15.724   4.6088   1.7060   1.3754   2.2733   1.7971  -0.1444   5.8614   14.564   5.0479   16.884   7.7126 -2.320249 9.217664 
1 1 1   13   46   14 o   34.788   4.7064   14.060   1.5662   13.246   2.1012   16.441   6.1501   35.663   2.9460   33.913   8.9398 1.749626 9.412729 
1 1 1   13   46   15 o   24.180   4.5320   7.5233   1.5171   8.9211   2.0429   3.4898   5.8952   29.006   3.5215   19.355   8.3519 9.650200 9.063985 
1 1 1   13   46   16 o   11.679   3.8778  -1.8128   1.4399  -0.0123   2.0060  -6.3928   5.1026   10.878   4.7827   12.479   6.1054 -1.600443 7.755685 
1 1 1   13   46   17 o   18.337   5.3118   2.5466   1.5409  -0.3379   2.0214   11.796   6.4819   10.457   4.6817   26.218   9.5363 -15.76099 10.62350 
1 1 1   13   46   18 o   30.565   2.6722   10.177   1.1542   10.411   2.3747   9.9563   2.2456   30.860   3.8474   30.270   3.7093 0.5902805 5.344329 
1 1 1   13   46   19 o   15.505   4.4542   2.5384   1.4302   2.4023   2.2149   2.7863   4.0366   14.636   5.5304   16.375   6.9838 -1.739046 8.908330 
1 1 1   13   46   20 o   28.663   2.9472   9.1629   1.1900   10.439   2.5160   8.0179   2.2579   30.590   4.1123   26.735   4.2228 3.855881 5.894381 
1 1 1   13   46   21 o   14.478   4.0828   1.8475   1.3347   3.0474   2.0398  -0.4239   3.8615   15.691   5.3837   13.264   6.1395 2.426498 8.165677 
1 1 1   13   46   22 o   13.477   3.9084   1.7058   1.1918   1.6097   2.4054   1.8002   2.3624   13.365   5.5277   13.588   5.5271 -0.2230387 7.816869 
1 1 1   13   46   23 o   17.583   4.1568   4.1792   1.1916   3.6434   2.0890   4.8906   2.7740   16.659   5.4489   18.507   6.2791 -1.848286 8.313673 
1 1 1   13   47    0 o   37.464   4.8251   17.324   2.3540   23.234   4.3346   10.300   5.1517   46.574   4.6535   28.355   8.4541 18.21907 9.650235 
1 1 1   13   47    1 o   18.951   5.2413   3.0859   2.1424   4.9521   3.7601   0.6144   4.9797   20.784   7.2922   17.118   7.5306 3.665905 10.48267 
1 1 1   13   47    2 o   20.773   5.4946   4.2741   2.1453   1.6036   3.6004   8.2114   5.3084   16.181   6.7317   25.365   8.6861 -9.184151 10.98929 
1 1 1   13   47    3 o   35.615   3.9772   13.938   1.8314   12.939   3.0106   15.489   4.6756   34.886   4.3149   36.344   6.6824 -1.458317 7.954422 
1 1 1   13   47    4 o   38.790   4.2426   16.748   2.2277   12.162   3.9322   22.742   5.1395   32.350   6.3024   45.230   5.6815 -12.87996 8.485212 
1 1 1   13   47    5 o   27.487   5.2314   9.4628   2.1128   10.832   3.7325   7.6769   4.8691   30.404   6.3454   24.570   8.3189 5.834297 10.46275 
1 1 1   13   47    6 o   25.230   5.5193   8.0654   2.2136   9.1453   3.8676   6.6202   5.1763   27.362   7.0307   23.098   8.5101 4.263716 11.03865 
1 1 1   13   47    7 o   20.839   5.4750   4.9467   2.1630   5.6648   3.6403   3.8953   5.3299   21.605   7.1930   20.074   8.2561 1.530672 10.95002 
1 1 1   13   47    8 o   15.214   4.3224   1.5581   1.4126   0.0584   2.4484   3.6035   3.3393   12.186   5.3210   18.242   6.8131 -6.056461 8.644728 
1 1 1   13   47    9 o   16.571   4.4067   2.4787   0.9928   2.2395   1.2564   3.3792   4.7309   14.266   4.1533   18.876   7.7734 -4.609316 8.813313 
1 1 1   13   47   10 o   20.870   4.4597   4.7291   1.1006   4.3192   1.4377   6.0672   4.6940   19.904   3.7491   21.837   8.0932 -1.933792 8.919421 
1 1 1   13   47   11 o   14.809   4.6057   0.5865   1.4088  -0.9001   1.9599   4.3868   5.0104   9.8107   4.4742   19.807   8.0518 -9.996442 9.211379 
1 1 1   13   47   12 o   11.460   3.9616  -1.7001   1.2353  -1.4100   1.6097  -2.6573   5.3115   8.2085   3.8510   14.712   6.9244 -6.503593 7.923244 
1 1 1   13   47   13 o   29.356   4.8549   9.1831   1.4028   7.4250   1.8217   15.071   6.1010   26.514   3.4353   32.198   9.0817 -5.683424 9.709762 
1 1 1   13   47   14 f   23.755   4.7666   6.7972   1.4104   6.4819   1.8954   7.7138   5.5112   24.511   3.8664   22.999   8.7139 1.512844 9.533165 
1 1 1   13   47   15 o   26.243   4.5786   9.2779   1.5190   10.316   2.1074   6.5987   5.4405   31.100   3.3881   21.386   8.5074 9.714264 9.157240 
1 1 1   13   47   16 o   11.384   3.7993  -2.0248   1.4521  -0.1997   2.0675  -6.3314   4.8783   10.716   4.7679   12.051   5.9166 -1.334911 7.598601 
1 1 1   13   47   17 o   15.849   4.2196   2.1062   1.4908   4.1656   2.2211  -2.0982   4.5343   18.288   5.5710   13.411   6.3391 4.877305 8.439231 
1 1 1   13   47   18 o   10.924   3.8689  -1.4818   1.0872  -1.6220   1.3640  -0.9308   5.3576   7.0577   3.3829   14.790   6.9592 -7.732552 7.737879 
1 1 1   13   47   19 o   11.528   3.7048  -1.3211   1.4092   0.9277   2.2241  -5.2101   3.8461   12.343   5.2207   10.714   5.2580 1.628312 7.409642 
1 1 1   13   47   20 o   17.119   3.7858   3.4964   1.1633   1.0199   2.2948   6.0426   2.3593   12.429   5.2822   21.809   5.4248 -9.379489 7.571693 
1 1 1   13   47   21 o   10.101   3.3206  -1.2518   1.1643  -2.4023   2.3286  -0.1014   2.3286   9.1022   4.3767   11.099   4.9951 -1.996962 6.641230 
1 1 1   13   47   22 o   12.443   3.6681   1.2554   1.0217   0.4454   1.7050   2.4668   2.5498   10.400   4.4897   14.485   5.8021 -4.084968 7.336299 
1 1 1   13   48    0 o   17.553   5.2132   2.1319   2.1441   1.8586   3.7601   2.4945   4.9889   16.553   6.8826   18.553   7.8319 -1.999653 10.42636 
1 1 1   13   48    1 o   16.123   4.8995   0.5047   2.1211   2.8846   3.8431  -2.4269   4.7339   17.829   7.1307   14.418   6.7210 3.410889 9.798905 
1 1 1   13   48    2 o   17.182   4.8737   1.3709   2.0693   4.8937   3.6987  -3.1027   4.6971   20.438   7.2262   13.925   6.5417 6.512565 9.747426 
1 1 1   13   48    3 o   13.495   4.2299  -0.1342   1.5273   0.6451   2.3992  -1.4991   4.2025   12.853   5.4289   14.137   6.4882 -1.283824 8.459851 
1 1 1   13   48    4 f   28.069   5.1781   9.2494   2.1471   4.0612   3.5482   17.200   5.4374   19.058   7.0417   37.080   7.5938 -18.02207 10.35627 
1 1 1   13   48    5 o   16.542   5.0986   0.5352   2.3458   2.9000   4.1994  -2.4576   5.3146   17.989   7.3517   15.095   7.0666 2.894304 10.19726 
1 1 1   13   48    6 o   27.362   5.0998   9.4235   1.9805   9.1300   3.5389   9.7966   4.4974   27.380   6.5425   27.344   7.8247 0.3625298E-01 10.19950 
1 1 1   13   48    7 o   21.763   5.1013   5.1861   2.2480   9.4218   3.8861  -0.6267   5.3330   27.375   7.0553   16.152   7.3699 11.22343 10.20256 
1 1 1   13   48    8 o   20.565   5.3711   4.4231   2.1529   0.7127   3.7325   9.4802   5.0872   15.021   6.5644   26.109   8.5032 -11.08851 10.74223 
1 1 1   13   48    9 o   12.767   4.1804   0.2959   0.9203   0.1505   1.1213   0.9615   5.1333   8.7055   3.6958   16.830   7.4997 -8.124050 8.360856 
1 1 1   13   48   10 o   16.882   4.6451   2.6198   1.1592   2.4730   1.4684   3.1703   5.5050   14.866   4.5300   18.898   8.1108 -4.032014 9.290111 
1 1 1   13   48   11 o   15.409   4.6103   1.6449   1.2593   1.6865   1.6189   1.4991   5.6678   13.076   4.7649   17.741   7.8939 -4.665116 9.220571 
1 1 1   13   48   12 o   12.810   4.1024  -0.6958   1.4127  -2.3255   2.2088   2.1965   3.9199   9.1343   4.3606   16.486   6.9501 -7.352098 8.204790 
1 1 1   13   48   13 o   17.233   4.8662   2.9877   1.3554   2.5221   1.7725   4.5005   5.7600   14.926   5.0193   19.540   8.3383 -4.613526 9.732455 
1 1 1   13   48   14 o   20.494   5.1419   4.9325   1.4144   3.8123   1.8524   8.5494   5.9812   17.908   4.9891   23.080   8.9926 -5.172651 10.28389 
1 1 1   13   48   15 o   11.740   4.0714  -2.7698   1.6624  -2.1473   2.3224  -4.3377   5.8491   9.4527   4.5005   14.026   6.7860 -4.573771 8.142714 
1 1 1   13   48   16 o   12.223   3.8911  -0.2893   1.2920   1.0629   1.7664  -3.9721   4.8107   11.759   4.7805   12.687   6.1409 -0.9287500 7.782296 
1 1 1   13   48   17 o   12.828   4.2298  -0.5024   1.4885  -1.6466   2.1811   1.9569   4.6879   9.4422   4.4421   16.214   7.1994 -6.771582 8.459563 
1 1 1   13   48   18 o   19.174   5.9952   4.8476   2.5498   4.8476   2.5498  ?   ?    19.174   5.9952  ?   ?       ?      ? 
1 1 1   13   48   19 o   17.219   5.2986   3.2585   1.7089   1.0353   2.2886   9.8120   6.7461   12.434   5.2794   22.005   9.1886 -9.571903 10.59725 
1 1 1   13   48   20 o   16.051   4.7228   2.8314   1.4204   2.6696   1.8309   3.3915   6.3345   14.798   5.0984   17.303   7.9515 -2.505034 9.445640 
1 1 1   13   49    0 o   20.764   5.4675   5.0360   2.0665   3.5359   3.4591   7.2622   5.1333   18.124   6.8928   23.404   8.4890 -5.280029 10.93500 
1 1 1   13   49    1 o   18.856   5.4333   3.4255   2.2445   2.1627   4.0090   5.0319   5.0995   16.922   7.0758   20.790   8.2472 -3.868198 10.86658 
1 1 1   13   49    2 o   15.734   4.8764   0.6976   2.0188  -0.6605   3.5267   2.5160   4.7217   13.503   6.1082   17.964   7.6031 -4.460956 9.752806 
1 1 1   13   49    3 o   16.092   5.0044   0.7895   2.0990  -0.7004   3.5451   2.9522   5.1456   13.487   6.1113   18.697   7.9263 -5.209736 10.00874 
1 1 1   13   49    4 o   17.101   5.0632   1.8664   2.1401   3.5819   3.5912  -0.6636   5.2961   18.175   6.9913   16.028   7.3257 2.146753 10.12638 
1 1 1   13   49    5 o   26.747   4.7865   8.9836   2.2900   15.096   4.2025   1.6650   5.0319   36.132   5.8154   17.361   7.6041 18.77180 9.572934 
1 1 1   13   49    6 o   15.599   4.3787   1.5641   1.5771   3.4959   2.4945  -1.7572   4.2885   17.388   5.9543   13.809   6.4216 3.578958 8.757341 
1 1 1   13   49    7 o   17.558   5.2585   2.5237   2.1979   2.7310   3.6587   2.2118   5.5050   16.997   6.8911   18.119   7.9447 -1.121449 10.51692 
1 1 1   13   49    8 o   24.144   5.8352   7.9519   2.3497   7.5510   4.0028   8.5217   5.6893   23.933   7.5174   24.355   8.9268 -0.4220562 11.67042 
1 1 1   13   49    9 f   14.986   3.3459   1.2347   0.8915   3.3393   1.0629  -9.7075   5.5265   17.892   2.9703   12.079   5.9964 5.812956 6.691710 
1 1 1   13   49   10 o   12.958   3.9382   0.9174   0.9463   0.5652   1.2687   1.9507   3.7233   9.9342   4.0472   15.981   6.7571 -6.046964 7.876437 
1 1 1   13   49   11 o   16.182   4.8335   2.1234   1.2742   0.9984   1.6527   5.9105   5.5634   11.612   4.6630   20.751   8.4680 -9.138245 9.666940 
1 1 1   13   49   12 o   10.787   3.7417  -3.7196   1.5522  -1.6527   2.1412  -9.1668   5.6433   9.4257   4.4256   12.148   6.0345 -2.722664 7.483382 
1 1 1   13   49   13 o   16.216   4.1549   2.1508   1.3832   4.0827   1.8616  -3.4345   5.3821   18.509   4.9366   13.922   6.6845 4.586906 8.309780 
1 1 1   13   49   14 o   13.443   4.3291   0.3766   1.4134   0.8817   1.8739  -1.1735   5.7508   11.697   4.8609   15.188   7.1649 -3.490452 8.658203 
1 1 1   13   49   15 o   13.484   4.3242   0.7900   1.2867   0.6236   1.7019   1.3056   5.2746   10.895   4.5855   16.073   7.3327 -5.177941 8.648403 
1 1 1   13   49   16 o   18.129   5.3885   4.0827   2.0951   4.0827   2.0951  ?   ?    18.129   5.3885  ?   ?       ?      ? 
1 1 1   13   49   17 o   12.400   5.2158   1.0906   2.1995   1.0906   2.1995  ?   ?    12.400   5.2158  ?   ?       ?      ? 
1 1 1   13   49   18 o   11.442   4.7897   0.8632   1.8401   0.8632   1.8401  ?   ?    11.442   4.7897  ?   ?       ?      ? 
1 1 1   13   49   19 o   10.345   4.8361  -1.1305   2.4730  -1.1305   2.4730  ?   ?    10.345   4.8361  ?   ?       ?      ? 
1 1 1   13   50    0 o   20.916   5.1078   4.9721   2.1374   8.8013   3.9844   0.5407   4.6111   25.926   7.3477   15.905   7.0972 10.02148 10.21563 
1 1 1   13   50    1 o   18.552   5.4655   3.3665   2.3345   2.8170   4.1411   4.0765   5.3514   17.517   7.2494   19.586   8.1814 -2.068316 10.93108 
1 1 1   13   50    2 o   16.989   5.1772   1.8558   2.2214   0.5560   3.9752   3.5021   5.0350   15.113   6.6803   18.865   7.9112 -3.751942 10.35440 
1 1 1   13   50    3 o   15.925   5.0682  -0.3242   2.4078  -3.1857   4.4022   3.1304   5.3146   13.114   6.2210   18.736   8.0029 -5.622695 10.13644 
1 1 1   13   50    4 f   19.112   5.6581   3.6139   2.4762   2.5221   4.2271   5.1579   5.9781   17.316   7.2546   20.908   8.6848 -3.592182 11.31615 
1 1 1   13   50    5 o   15.327   4.8906  -0.1014   2.2381  -0.8540   4.1288   0.7895   4.8875   14.211   6.4845   16.443   7.3228 -2.231310 9.781263 
1 1 1   13   50    6 o   32.957   5.4936   14.142   2.4337   12.331   4.0919   16.801   6.0058   31.435   6.7064   34.480   8.7030 -3.045095 10.98717 
1 1 1   13   50    7 o   13.176   4.3372  -0.8665   1.6457  -1.4408   2.4883   0.2550   4.8599   10.557   4.9025   15.794   7.1561 -5.236716 8.674314 
1 1 1   13   50    8 o   15.381   5.0504  -0.8759   2.3864  -3.4591   3.8861   3.2348   6.1839   11.916   5.7111   18.847   8.3313 -6.931064 10.10083 
1 1 1   13   50    9 o   17.070   5.1941   2.1372   2.1286  -0.3901   3.4621   6.1716   5.5265   13.234   6.0116   20.906   8.4721 -7.672029 10.38821 
1 1 1   13   50   10 o   15.754   4.2058   2.3826   1.0428   2.6388   1.3302   1.4531   4.8261   15.186   4.2267   16.321   7.2725 -1.134937 8.411564 
1 1 1   13   50   11 o   16.060   4.8544   1.7807   1.4994  -0.2335   2.0859   6.9304   5.3330   10.699   4.7738   21.422   8.4540 -10.72362 9.708721 
1 1 1   13   50   12 o   15.391   3.5377   1.7331   1.1228   4.0827   1.4746  -5.7661   4.7063   18.911   4.0195   11.872   5.8229 7.039418 7.075488 
1 1 1   13   50   13 o   11.035   3.6808  -1.2673   1.2440  -0.0061   1.6957  -4.7401   4.6694   9.9403   4.3824   12.130   5.9151 -2.189583 7.361683 
1 1 1   13   50   14 o   19.593   4.5987   4.7721   1.4438   5.4313   1.8862   2.6204   6.1563   21.557   4.5197   17.630   8.0103 3.927320 9.197474 
1 1 1   13   50   15 o   14.203   4.3691   1.2932   1.3799   1.8371   1.8217  -0.4055   5.6893   13.194   5.0067   15.212   7.1617 -2.017896 8.738295 
1 1 1   13   50   16 o   6.3126   3.1293  -3.0996   1.4868  -3.0996   1.4868  ?   ?    6.3126   3.1293  ?   ?       ?      ? 
1 1 1   13   50   17 f   7.9157   3.8740  -3.1826   2.0582  -3.1826   2.0582  ?   ?    7.9157   3.8740  ?   ?       ?      ? 
1 1 1   13   50   18 o   10.739   5.0074  -0.9585   2.6296  -0.9585   2.6296  ?   ?    10.739   5.0074  ?   ?       ?      ? 
1 1 1   13   51    0 o   27.521   5.1909   8.9839   2.0103   4.0796   3.1089   17.959   5.6893   18.483   6.6159   36.560   8.0006 -18.07696 10.38173 
1 1 1   13   51    1 o   18.896   5.5400   3.7926   2.3806   3.0013   4.2363   4.8077   5.4344   17.664   7.3224   20.128   8.3155 -2.463766 11.08001 
1 1 1   13   51    2 o   17.678   4.9534   1.5567   2.2629   6.3990   3.9291  -5.0196   5.3361   21.902   7.4729   13.453   6.5038 8.449399 9.906746 
1 1 1   13   51    3 o   21.820   5.8056   6.5909   2.4084   6.1839   4.2578   7.1209   5.5450   21.389   7.7339   22.251   8.6607 -0.8612022 11.61125 
1 1 1   13   51    4 o   17.202   5.2371   2.3282   2.3306   3.3116   4.1871   1.0936   5.2562   17.745   7.3112   16.658   7.5004 1.086422 10.47428 
1 1 1   13   51    5 o   22.550   5.3845   6.9266   2.2887   10.042   4.1687   3.1334   5.0749   27.072   7.4630   18.027   7.7636 9.045403 10.76891 
1 1 1   13   51    6 o   14.077   4.6843  -1.6049   2.2346  -2.8785   3.7571   0.2642   5.5142   11.959   5.7038   16.194   7.4322 -4.234929 9.368603 
1 1 1   13   51    7 o   23.793   5.6943   8.3783   2.3687   9.6522   4.1933   6.7246   5.4436   26.221   7.5726   21.364   8.5063 4.856918 11.38865 
1 1 1   13   51    8 o   19.677   5.6978   4.4658   2.4574   0.7895   4.0765   10.045   6.1870   14.974   6.6777   24.380   9.2341 -9.406323 11.39561 
1 1 1   13   51    9 o   13.718   4.6510  -2.7727   2.4214  -4.2854   4.1257  -0.6236   5.8614   11.699   5.6669   15.737   7.3766 -4.037330 9.302055 
1 1 1   13   51   10 o   14.099   4.5985   0.1131   1.9119  -0.3256   2.9737   0.9032   5.3545   12.243   5.5639   15.955   7.3231 -3.712857 9.197019 
1 1 1   13   51   11 o   12.933   4.2332  -0.3567   1.6626  -0.3133   2.6051  -0.4332   4.5957   11.557   5.2377   14.309   6.6517 -2.752188 8.466339 
1 1 1   13   51   12 o   16.902   4.9496   2.8172   1.5060   0.9861   2.0982   7.4742   5.3361   12.251   5.1205   21.552   8.4719 -9.301401 9.899148 
1 1 1   13   51   13 o   27.377   4.6368   9.1096   1.5124   6.7400   2.1750   14.518   4.9643   23.797   4.7379   30.957   7.9719 -7.159367 9.273522 
1 1 1   13   51   14 o   18.074   5.7664   4.2793   2.3470   4.2793   2.3470  ?   ?    18.074   5.7664  ?   ?       ?      ? 
1 1 1   13   51   15 o   10.844   3.8589  -4.6354   1.7883  -3.9721   2.5252  -6.2454   6.1286   8.6110   4.2369   13.076   6.4509 -4.465536 7.717896 
1 1 1   13   51   16 o   16.068   4.6407   2.9100   1.5088   0.9708   2.3286   6.4788   4.2854   12.294   5.2757   19.842   7.6363 -7.548684 9.281497 
1 1 1   13   52    0 o   17.738   5.2564   1.8105   2.4155  -3.2502   4.4851   7.7169   5.2347   12.902   6.1720   22.574   8.5102 -9.672019 10.51274 
1 1 1   13   52    1 o   13.647   4.4765  -1.2130   2.0756  -0.4639   4.3039  -1.9108   4.0090   14.351   6.5778   12.944   6.0735 1.406991 8.952920 
1 1 1   13   52    2 o   18.237   5.2371   3.9284   2.0983   3.8922   3.8400   3.9721   4.6264   18.032   7.1555   18.442   7.6491 -0.4099178 10.47424 
1 1 1   13   52    3 o   20.191   5.4696   5.5344   2.2210   6.8321   4.4206   4.2240   4.4636   21.775   7.8797   18.608   7.5878 3.166815 10.93912 
1 1 1   13   52    4 o   23.170   5.9371   8.2203   2.5619   9.6338   4.8968   6.6693   5.3729   25.122   8.3425   21.217   8.4499 3.905636 11.87428 
1 1 1   13   52    5 o   10.191   5.0954  -9.6768   4.4421  -9.6768   4.4421  ?   ?    10.191   5.0954  ?   ?       ?      ? 
1 1 1   13   52    6 o   15.071   6.7852   0.7772   4.3008   0.7772   4.3008  ?   ?    15.071   6.7852  ?   ?       ?      ? 
1 1 1   13   52    7 o   18.755   7.3945   4.8169   4.0765   4.8169   4.0765  ?   ?    18.755   7.3945  ?   ?       ?      ? 
1 1 1   13   52    8 o   14.548   5.9253   2.0920   2.7187   2.0920   2.7187  ?   ?    14.548   5.9253  ?   ?       ?      ? 
1 1 1   13   52    9 o   14.005   4.5738  -0.4944   2.1408   0.4086   4.2240  -1.4223   4.3407   14.562   6.6214   13.447   6.3116 1.114307 9.147648 
1 1 1   13   52   10 o   12.026   3.9480  -0.6992   1.3713   1.0691   3.9475  -1.6404   2.1012   14.807   6.5880   9.2454   4.3526 5.561191 7.896007 
1 1 1   13   52   11 o   12.637   5.6425   0.3164   2.9184   0.3164   2.9184  ?   ?    12.637   5.6425  ?   ?       ?      ? 
1 1 1   13   52   12 o   15.360   5.3544   2.8969   2.0244   2.8969   2.0244  ?   ?    15.360   5.3544  ?   ?       ?      ? 
1 1 1   13   52   13 o   10.013   4.5402  -0.3932   1.9599  -0.3932   1.9599  ?   ?    10.013   4.5402  ?   ?       ?      ? 
1 1 1   13   52   14 o   12.658   5.1193   1.4991   2.0122   1.4991   2.0122  ?   ?    12.658   5.1193  ?   ?       ?      ? 
1 1 1   13   53    0 o   20.506   5.9884   5.4159   2.6081   5.4159   2.6081  ?   ?    20.506   5.9884  ?   ?       ?      ? 
1 1 1   13   53    1 o   16.066   5.0813   1.4824   2.3940   2.6696   4.1748  -0.1137   5.6125   16.507   7.0733   15.625   7.2971 0.8821888 10.16267 
1 1 1   13   53    2 o   13.637   4.4309  -1.1526   2.0622   1.7234   3.8584  -4.4544   4.4298   15.294   6.6790   11.979   5.8242 3.314820 8.861750 
1 1 1   13   53    3 o   11.039   3.7147  -2.2927   1.5695  -3.3208   3.6680  -1.5237   2.7433   11.309   5.4511   10.769   5.0479 0.5393620 7.429431 
1 1 1   13   53    4 o   14.830   4.7382   0.7780   2.1365  -0.1075   4.2547   1.6712   4.2916   14.129   6.5030   15.530   6.8929 -1.400232 9.476355 
1 1 1   13   53    5 o   20.090   5.6525   5.2592   2.5359   0.5437   4.5097   11.317   5.7938   14.914   6.7977   25.266   9.0329 -10.35175 11.30497 
1 1 1   13   53    6 o   20.494   7.7310   6.2054   4.3223   6.2054   4.3223  ?   ?    20.494   7.7310  ?   ?       ?      ? 
1 1 1   13   53    7 o   14.427   6.4794   0.6912   3.8984   0.6912   3.8984  ?   ?    14.427   6.4794  ?   ?       ?      ? 
1 1 1   13   53    8 o   21.439   7.6547   7.0748   4.1595   7.0748   4.1595  ?   ?    21.439   7.6547  ?   ?       ?      ? 
1 1 1   13   53    9 o   15.921   6.2495   3.0904   2.9000   3.0904   2.9000  ?   ?    15.921   6.2495  ?   ?       ?      ? 
1 1 1   13   53   10 f   12.665   4.0504   0.5002   1.2956   0.5775   4.3100   0.4669   1.8524   14.452   6.6067   10.878   4.6876 3.574358 8.100788 
1 1 1   13   53   11 o   14.610   4.4343   1.9229   1.5124   3.2010   4.0919   1.1735   2.3992   16.465   7.0272   12.755   5.4101 3.710469 8.868507 
1 1 1   13   53   12 o   13.238   6.1542  -0.3471   3.9352  -0.3471   3.9352  ?   ?    13.238   6.1542  ?   ?       ?      ? 
1 1 1   13   53   13 o   14.448   6.5164   1.4868   3.9844   1.4868   3.9844  ?   ?    14.448   6.5164  ?   ?       ?      ? 
1 1 1   13   54    0 o   13.168   5.5865   1.1305   2.5590   1.1305   2.5590  ?   ?    13.168   5.5865  ?   ?       ?      ? 
1 1 1   13   54    1 o   19.876   7.8448   5.7631   4.5926   5.7631   4.5926  ?   ?    19.876   7.8448  ?   ?       ?      ? 
1 1 1   13   54    2 o   21.138   8.1062   6.9734   4.8169   6.9734   4.8169  ?   ?    21.138   8.1062  ?   ?       ?      ? 
1 1 1   13   54    3 o   12.380   3.8203  -1.3928   1.5223  -7.6431   4.1288   2.2579   2.4115   10.217   5.0870   14.542   5.7010 -4.325220 7.640624 
1 1 1   13   54    4 o   14.504   4.5854   1.0743   1.6917   3.8123   4.7831  -0.4239   2.6173   17.575   7.5522   11.434   5.2025 6.141208 9.170720 
1 1 1   13   54    5 o   17.263   5.1317   3.6578   2.1337   5.5142   4.5496   2.0183   4.0182   19.094   7.7079   15.432   6.7769 3.662321 10.26343 
1 1 1   13   54    6 o   12.465   6.1393   0.0000   0.0000  ?   ?   -5.8706   5.4067  ?   ?    12.465   6.1393      ?      ? 
1 1 1   13   54    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   54    8 o   17.023   7.1815   3.7048   4.1902   3.7048   4.1902  ?   ?    17.023   7.1815  ?   ?       ?      ? 
1 1 1   13   54    9 f   13.726   6.4455  -0.7188   4.5466  -0.7188   4.5466  ?   ?    13.726   6.4455  ?   ?       ?      ? 
1 1 1   13   54   10 o   10.773   4.9907  -0.8141   2.5590  -0.8141   2.5590  ?   ?    10.773   4.9907  ?   ?       ?      ? 
1 1 1   13   55    0 f   9.6701   4.4860  -1.0015   2.0767  -1.0015   2.0767  ?   ?    9.6701   4.4860  ?   ?       ?      ? 
1 1 1   13   55    1 f   20.149   5.7854   5.3422   2.4545   5.3422   2.4545  ?   ?    20.149   5.7854  ?   ?       ?      ? 
1 1 1   13   55    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   55    3 o   9.8480   4.7876  -3.5267   2.9921  -3.5267   2.9921  ?   ?    9.8480   4.7876  ?   ?       ?      ? 
1 1 1   13   55    4 o   12.868   4.2306  -0.2980   1.6934  -0.6144   4.8077  -0.1260   2.6143   14.121   6.6303   11.615   5.2564 2.505580 8.461155 
1 1 1   13   55    5 o   12.380   4.2210  -2.8995   2.1921  -2.7740   4.1318  -3.0413   4.6694   12.105   5.8228   12.656   6.1126 -0.5512877 8.442057 
1 1 1   13   55    6 o   23.113   9.0555   0.0000   0.0000  ?   ?    10.863   6.0826  ?   ?    23.113   9.0555      ?      ? 
1 1 1   13   55    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   56    0 o   11.847   5.1448   0.7066   2.2641   0.7066   2.2641  ?   ?    11.847   5.1448  ?   ?       ?      ? 
1 1 1   13   56    1 o   13.241   5.9886   0.5868   3.3884   0.5868   3.3884  ?   ?    13.241   5.9886  ?   ?       ?      ? 
1 1 1   13   56    2 o   15.051   6.0558   2.7279   2.7955   2.7279   2.7955  ?   ?    15.051   6.0558  ?   ?       ?      ? 
1 1 1   13   56    3 o   13.579   6.4088  -0.6482   4.6111  -0.6482   4.6111  ?   ?    13.579   6.4088  ?   ?       ?      ? 
1 1 1   14    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0    2 o  300.461   4.0177  903.474   24.134  903.474   24.134  903.474   24.134  300.461   4.0177  300.461   4.0177 0.000000 0.000000 
1 1 1   14    0    3 o  452.319   5.6870  2047.97   51.428  2047.97   51.428  2047.97   51.428  452.319   5.6870  452.319   5.6870 0.000000 0.000000 
1 1 1   14    0    4 o  404.677   4.9352  1639.07   39.930  1639.07   39.930  1639.07   39.930  404.677   4.9352  404.677   4.9352 0.000000 0.000000 
1 1 1   14    0    5 o  467.121   5.5605  2184.28   51.932  2184.28   51.932  2184.28   51.932  467.121   5.5605  467.121   5.5605 0.000000 0.000000 
1 1 1   14    0    6 o  255.630   3.3277  653.964   17.007  653.964   17.007  653.964   17.007  255.630   3.3277  255.630   3.3277 0.000000 0.000000 
1 1 1   14    0    7 o  117.412   2.2297  138.022   5.2316  138.022   5.2316  138.022   5.2316  117.412   2.2297  117.412   2.2297 0.000000 0.000000 
1 1 1   14    0    8 o  380.352   4.9921  1448.48   37.961  1448.48   37.961  1448.48   37.961  380.352   4.9921  380.352   4.9921 0.000000 0.000000 
1 1 1   14    0    9 o  373.241   4.6515  1394.73   34.710  1394.73   34.710  1394.73   34.710  373.241   4.6515  373.241   4.6515 0.000000 0.000000 
1 1 1   14    0   10 o  268.309   3.5249  720.617   18.908  720.617   18.908  720.617   18.908  268.309   3.5249  268.309   3.5249 0.000000 0.000000 
1 1 1   14    0   11 o   43.917   1.7160   19.378   1.5022   19.378   1.5022   19.378   1.5022   43.917   1.7160   43.917   1.7160 0.000000 0.000000 
1 1 1   14    0   12 f   26.762   2.6473   7.3728   1.3916   7.3728   1.3916   7.3728   1.3916   26.762   2.6473   26.762   2.6473 0.000000 0.000000 
1 1 1   14    0   13 o   17.410   3.6330   3.3976   1.1151   3.3976   1.1151   3.3976   1.1151   17.410   3.6330   17.410   3.6330 0.000000 0.000000 
1 1 1   14    0   14 o  129.821   2.2744  168.748   5.9013  168.748   5.9013  168.748   5.9013  129.821   2.2744  129.821   2.2744 0.000000 0.000000 
1 1 1   14    0   15 o  245.867   3.2686  605.303   16.067  605.303   16.067  605.303   16.067  245.867   3.2686  245.867   3.2686 0.000000 0.000000 
1 1 1   14    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   18 o  193.958   2.8729  376.725   11.139  376.725   11.139  376.725   11.139  193.958   2.8729  193.958   2.8729 0.000000 0.000000 
1 1 1   14    0   19 o   62.890   1.8327   39.666   2.3009   39.666   2.3009   39.666   2.3009   62.890   1.8327   62.890   1.8327 0.000000 0.000000 
1 1 1   14    0   20 o   77.694   1.8270   60.488   2.8355   60.488   2.8355   60.488   2.8355   77.694   1.8270   77.694   1.8270 0.000000 0.000000 
1 1 1   14    0   21 o  154.430   2.4611  238.876   7.5971  238.876   7.5971  238.876   7.5971  154.430   2.4611  154.430   2.4611 0.000000 0.000000 
1 1 1   14    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   23 o   37.644   2.1029   14.319   1.5729   14.319   1.5729   14.319   1.5729   37.644   2.1029   37.644   2.1029 0.000000 0.000000 
1 1 1   14    0   24 o   36.918   1.9969   13.766   1.4653   13.766   1.4653   13.766   1.4653   36.918   1.9969   36.918   1.9969 0.000000 0.000000 
1 1 1   14    0   25 o   8.9206   5.0228   1.0936   1.3455   1.0936   1.3455   1.0936   1.3455   8.9206   5.0228   8.9206   5.0228 0.000000 0.000000 
1 1 1   14    0   26 o  177.722   3.0676  317.482   10.896  317.482   10.896  317.482   10.896  177.722   3.0676  177.722   3.0676 0.000000 0.000000 
1 1 1   14    0   27 o   63.519   1.9823   40.550   2.5129   40.550   2.5129   40.550   2.5129   63.519   1.9823   63.519   1.9823 0.000000 0.000000 
1 1 1   14    0   28 o   50.592   2.4225   25.860   2.4392   25.860   2.4392   25.860   2.4392   50.592   2.4225   50.592   2.4225 0.000000 0.000000 
1 1 1   14    0   29 o   67.821   2.4598   46.378   3.3270   46.378   3.3270   46.378   3.3270   67.821   2.4598   67.821   2.4598 0.000000 0.000000 
1 1 1   14    0   30 o   29.302   2.9917   8.9180   1.7203   8.9180   1.7203   8.9180   1.7203   29.302   2.9917   29.302   2.9917 0.000000 0.000000 
1 1 1   14    0   31 o   5.0086   3.4789  -0.7895   1.1428  -0.7895   1.1428  -0.7895   1.1428   5.0086   3.4789   5.0086   3.4789 0.000000 0.000000 
1 1 1   14    0   32 o   20.850   4.2018   4.9152   1.5544   4.9152   1.5544   4.9152   1.5544   20.850   4.2018   20.850   4.2018 0.000000 0.000000 
1 1 1   14    0   33 o   6.1069   4.0128  -0.0645   1.1889  -0.0645   1.1889  -0.0645   1.1889   6.1069   4.0128   6.1069   4.0128 0.000000 0.000000 
1 1 1   14    0   34 o  135.027   2.7817  185.045   7.5049  185.045   7.5049  185.045   7.5049  135.027   2.7817  135.027   2.7817 0.000000 0.000000 
1 1 1   14    0   35 o   25.544   2.9790   6.9059   1.4868   6.9059   1.4868   6.9059   1.4868   25.544   2.9790   25.544   2.9790 0.000000 0.000000 
1 1 1   14    0   36 o   8.9384   5.4141   0.9800   1.7480   0.9800   1.7480   0.9800   1.7480   8.9384   5.4141   8.9384   5.4141 0.000000 0.000000 
1 1 1   14    0   37 o   58.234   2.4545   34.671   2.8477   34.671   2.8477   34.671   2.8477   58.234   2.4545   58.234   2.4545 0.000000 0.000000 
1 1 1   14    0   38 o   33.717   2.7460   11.870   1.8278   11.870   1.8278   11.870   1.8278   33.717   2.7460   33.717   2.7460 0.000000 0.000000 
1 1 1   14    0   39 o   13.640   7.3046   3.3331   2.6972   3.3331   2.6972   3.3331   2.6972   13.640   7.3046   13.640   7.3046 0.000000 0.000000 
1 1 1   14    0   40 o   51.111   5.7451   30.456   5.7446   30.456   5.7446   30.456   5.7446   51.111   5.7451   51.111   5.7451 0.000000 0.000000 
1 1 1   14    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1    2 o  913.631   14.798  8403.82  270.397  8403.82  270.397  ?   ?   913.631   14.798  ?   ?       ?      ? 
1 1 1   14    1    3 o  411.473   3.6672  1692.84   21.295  1649.48   40.753  1740.30   44.599  405.971   5.0192  416.974   5.3480 -11.00311 7.334386 
1 1 1   14    1    4 o  271.211   2.5754  735.024   9.8623  709.364   18.933  762.924   20.585  266.279   3.5550  276.143   3.7273 -9.863647 5.150852 
1 1 1   14    1    5 o  303.380   2.8210  920.605   12.093  936.480   24.895  905.609   23.516  305.919   4.0690  300.842   3.9084 5.076813 5.641982 
1 1 1   14    1    6 o  445.375   3.9448  1974.66   24.654  2154.07   54.328  1825.60   45.137  463.754   5.8575  426.997   5.2854 36.75668 7.889550 
1 1 1   14    1    7 o  271.673   2.5834  735.631   9.8822  682.945   18.450  796.397   21.280  261.246   3.5312  282.099   3.7717 -20.85297 5.166729 
1 1 1   14    1    8 o  196.834   2.0506  387.125   5.6935  399.538   11.987  375.896   10.844  199.832   2.9993  193.836   2.7973 5.995880 4.101238 
1 1 1   14    1    9 o   73.508   1.2854   52.869   1.3080   39.653   2.2794   70.662   3.0689   62.964   1.8101   84.052   1.8256 -21.08742 2.570864 
1 1 1   14    1   10 o  262.122   2.4817  687.291   9.1928  708.704   18.939  667.094   17.864  266.084   3.5588  258.161   3.4598 7.922485 4.963398 
1 1 1   14    1   11 o  225.161   2.3284  507.977   7.3925  518.980   14.276  496.158   15.332  227.703   3.1347  222.618   3.4436 5.084702 4.656706 
1 1 1   14    1   12 o   81.552   1.3133   66.091   1.5052   77.043   3.2778   56.792   2.7832   87.757   1.8676   75.346   1.8470 12.41072 2.626601 
1 1 1   14    1   13 o  101.924   1.4921  103.935   2.1263  104.009   4.6602  103.873   3.9107  101.952   2.2855  101.896   1.9189 0.5676270E-01 2.984263 
1 1 1   14    1   14 o   84.328   1.1820   70.749   1.3971   66.254   2.5498   76.198   3.0904   81.383   1.5665   87.273   1.7706 -5.889977 2.364073 
1 1 1   14    1   15 o   66.228   1.2493   43.853   1.1646   37.614   2.2364   50.633   2.4299   61.315   1.8237   71.141   1.7078 -9.826488 2.498526 
1 1 1   14    1   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1   18 o  151.512   1.6606  229.728   3.5471  231.076   7.4465  228.501   6.7738  151.930   2.4506  151.094   2.2416 0.8353424 3.321189 
1 1 1   14    1   19 o  108.373   1.4367  116.478   2.1810  131.942   4.8783  103.975   3.9444  114.815   2.1244  101.931   1.9349 12.88470 2.873481 
1 1 1   14    1   20 o  116.636   1.4434  134.304   2.3501  114.530   4.1810  159.686   5.3668  106.971   1.9543  126.300   2.1246 -19.32906 2.886716 
1 1 1   14    1   21 o   58.042   1.4912   33.804   1.2203   36.631   2.4299   30.953   2.4515   60.488   2.0086   55.597   2.2047 4.891075 2.982467 
1 1 1   14    1   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1   23 o  109.638   1.4716  120.179   2.2645  116.509   4.1902  124.496   4.9275  107.837   1.9429  111.440   2.2108 -3.603844 2.943193 
1 1 1   14    1   24 o   76.337   1.4440   58.394   1.5580   60.869   3.1979   56.042   3.0382   77.913   2.0523   74.762   2.0319 3.150528 2.887988 
1 1 1   14    1   25 o   44.361   1.3992   19.797   0.8724   20.831   1.6742   18.672   1.8217   45.583   1.8365   43.138   2.1115 2.445107 2.798368 
1 1 1   14    1   26 o   39.837   1.8056   15.930   1.0146   17.716   2.1289   14.303   1.9384   41.968   2.5363   37.706   2.5704 4.261551 3.611105 
1 1 1   14    1   27 o   45.856   1.4007   21.109   0.9072   22.810   1.8616   19.492   1.7695   47.660   1.9530   44.052   2.0084 3.607578 2.801424 
1 1 1   14    1   28 o   33.368   2.0974   11.240   0.9888   10.749   1.9139   11.766   2.0459   32.618   2.9337   34.118   2.9983 -1.500225 4.194825 
1 1 1   14    1   29 o   27.771   2.1563   7.7054   0.8326   10.092   1.8924   5.8307   1.4868   31.562   2.9978   23.980   3.1001 7.581942 4.312515 
1 1 1   14    1   30 f   46.248   1.5383   21.594   1.0043   22.481   1.9753   20.678   2.0429   47.229   2.0912   45.266   2.2565 1.962746 3.076510 
1 1 1   14    1   31 o   53.987   1.4452   29.605   1.0913   32.231   2.0859   26.723   2.2886   56.560   1.8440   51.413   2.2257 5.146828 2.890334 
1 1 1   14    1   32 o  115.351   1.5736  134.464   2.5549  141.969   5.4927  127.936   4.7770  118.284   2.3218  112.419   2.1246 5.865311 3.147218 
1 1 1   14    1   33 o   16.083   3.0616   2.4928   0.8174   5.2531   1.8586   0.3256   1.4592   21.950   4.3887   10.215   4.2699 11.73561 6.123109 
1 1 1   14    1   34 o   46.545   1.9649   22.256   1.2931   22.226   2.5559   22.287   2.6173   46.527   2.7467   46.563   2.8105 -0.3578949E-01 3.929798 
1 1 1   14    1   35 o   28.002   2.5429   8.3253   0.9855   7.7537   2.1688   8.8013   1.8063   26.929   4.0269   29.074   3.1064 -2.145119 5.085875 
1 1 1   14    1   36 f   21.107   3.0652   4.9166   0.9022   3.2840   1.6650   6.8475   1.9692   16.946   4.7329   25.268   3.8965 -8.321859 6.130499 
1 1 1   14    1   37 o   30.231   2.6852   10.029   1.1162   11.563   2.1135   8.3128   2.3654   33.052   3.1972   27.410   4.3149 5.642170 5.370336 
1 1 1   14    1   38 o   10.712   3.1549  -0.0645   0.9067   1.6712   1.6282  -2.2456   2.0459   12.787   4.7610   8.6377   4.1409 4.149086 6.309851 
1 1 1   14    1   39 o   24.484   2.9917   6.7391   1.0044   5.5019   1.8033   8.2944   2.2671   21.808   4.2872   27.159   4.1738 -5.351452 5.983329 
1 1 1   14    1   40 o   52.943   4.7348   33.144   5.0135   33.144   5.0135  ?   ?    52.943   4.7348  ?   ?       ?      ? 
1 1 1   14    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    2    1 o  550.360   9.3163   0.0000   0.0000  ?   ?   3036.92  102.546  ?   ?   550.360   9.3163      ?      ? 
1 1 1   14    2    2 o   60.298   1.6096   36.281   1.3058   35.909   2.2026   36.824   3.2072   59.921   1.8380   60.676   2.6429 -0.7555733 3.219121 
1 1 1   14    2    3 o  601.310   5.0991  3621.70   43.354  3644.16   87.859  3599.83   85.586  603.140   7.2835  599.481   7.1383 3.658936 10.19828 
1 1 1   14    2    4 o  108.973   1.4315  117.114   2.1777  139.868   4.9736   99.391   3.8738  118.256   2.1029   99.688   1.9429 18.56795 2.863061 
1 1 1   14    2    5 o  389.746   3.3965  1520.44   18.721  1517.71   37.567  1523.16   37.316  389.395   4.8238  390.096   4.7829 -0.7008057 6.793018 
1 1 1   14    2    6 o  549.798   4.6506  3026.47   36.130  2921.10   70.072  3138.63   74.588  539.941   6.4889  559.654   6.6638 -19.71313 9.301147 
1 1 1   14    2    7 o  289.394   2.6128  838.451   10.687  805.481   21.393  871.360   21.353  283.703   3.7704  295.085   3.6182 -11.38260 5.225622 
1 1 1   14    2    8 o  158.541   1.7568  250.861   3.9307  270.108   8.2760  233.450   7.4865  164.319   2.5183  152.764   2.4503 11.55528 3.513659 
1 1 1   14    2    9 o  104.164   1.2413  107.852   1.8180   93.444   3.3700  124.729   3.9475   96.657   1.7433  111.671   1.7675 -15.01396 2.482538 
1 1 1   14    2   10 o  221.666   2.2659  490.608   7.0792  468.028   13.357  516.071   15.062  216.258   3.0882  227.073   3.3166 -10.81522 4.531734 
1 1 1   14    2   11 o  122.858   1.4467  150.743   2.5090  143.364   4.7954  158.841   5.2623  119.711   2.0029  126.005   2.0881 -6.293930 2.893432 
1 1 1   14    2   12 o  231.499   2.3659  536.674   7.7427  542.481   15.308  530.731   15.667  232.772   3.2881  230.227   3.4025 2.544601 4.731730 
1 1 1   14    2   13 o   53.887   1.2665   29.003   0.9631   27.835   1.8371   30.290   2.0244   52.750   1.7413   55.025   1.8396 -2.275425 2.533013 
1 1 1   14    2   14 o  217.957   2.2420  475.837   6.8840  472.928   14.475  478.476   13.127  217.306   3.3306  218.608   3.0023 -1.301651 4.484081 
1 1 1   14    2   15 o  131.976   1.6049  174.059   2.9916  186.089   6.2208  162.914   5.7631  136.362   2.2810  127.590   2.2584 8.772369 3.209899 
1 1 1   14    2   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    2   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    2   18 o  224.582   2.1581  503.005   6.8271  559.085   14.653  454.084   12.783  236.244   3.1013  212.919   3.0017 23.32530 4.316102 
1 1 1   14    2   19 o  299.919   2.8150  901.864   11.933  878.668   23.264  926.290   24.499  295.974   3.9301  303.864   4.0313 -7.890778 5.630006 
1 1 1   14    2   20 o  207.566   2.1780  432.174   6.3851  457.058   12.761  407.255   12.780  213.564   2.9876  201.567   3.1700 11.99767 4.356051 
1 1 1   14    2   21 o  221.903   2.2674  493.837   7.1149  485.443   14.100  502.385   14.362  220.001   3.2046  223.806   3.2085 -3.805328 4.534772 
1 1 1   14    2   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    2   23 o  119.761   1.6557  143.126   2.7876  132.735   5.1548  155.363   6.0703  115.064   2.2400  124.457   2.4387 -9.392891 3.311301 
1 1 1   14    2   24 f   40.607   1.5307   16.575   0.8750   15.821   1.8186   17.274   1.6865   39.708   2.2900   41.506   2.0317 -1.798454 3.061344 
1 1 1   14    2   25 o   41.355   1.3420   17.140   0.7845   17.821   1.6067   16.490   1.5329   42.156   1.9056   40.554   1.8900 1.602928 2.683909 
1 1 1   14    2   26 o  141.140   1.7914  200.652   3.5547  205.102   6.7461  195.695   7.5141  142.850   2.3613  139.429   2.6946 3.420990 3.582787 
1 1 1   14    2   27 o   42.918   1.2903   18.199   0.7675   21.105   1.8033   16.045   1.3363   45.842   1.9668   39.995   1.6706 5.847317 2.580572 
1 1 1   14    2   28 o   65.060   1.3997   42.429   1.2849   46.535   2.7003   38.701   2.4515   68.055   1.9839   62.065   1.9749 5.990650 2.799306 
1 1 1   14    2   29 o   93.389   1.4203   87.645   1.8736   94.292   3.8676   81.399   3.6342   96.823   1.9973   89.955   2.0200 6.868820 2.840685 
1 1 1   14    2   30 o   94.181   1.5512   89.155   2.0592   97.121   4.3960   82.136   3.8738   98.107   2.2404   90.255   2.1460 7.852104 3.102419 
1 1 1   14    2   31 o   28.763   2.1366   8.3501   0.8510   7.6861   1.4899   9.2344   1.9845   27.500   2.7089   30.025   3.3047 -2.525154 4.273131 
1 1 1   14    2   32 f   66.437   1.4055   44.670   1.3163   45.911   2.5436   43.340   2.7279   67.430   1.8861   65.444   2.0842 1.985245 2.810911 
1 1 1   14    2   33 o   26.594   2.2042   7.2834   0.8286   7.6216   1.6742   6.9519   1.6404   27.216   3.0759   25.973   3.1580 1.242973 4.408431 
1 1 1   14    2   34 o   80.244   1.5377   65.983   1.7247   76.176   3.4099   55.551   3.4898   86.685   1.9668   73.803   2.3643 12.88213 3.075407 
1 1 1   14    2   35 o   32.120   2.3637   10.815   1.0729   11.219   2.1381   10.408   2.1535   32.756   3.2637   31.483   3.4201 1.273462 4.727406 
1 1 1   14    2   36 o   12.481   3.2667   1.4746   0.7626   1.5452   1.5974   1.4100   1.4592   12.738   4.7212   12.225   4.5160 0.5131655 6.533321 
1 1 1   14    2   37 o   60.756   1.7422   38.202   1.4968   38.624   2.9829   37.776   3.0044   61.113   2.4405   60.400   2.4871 0.7129707 3.484499 
1 1 1   14    2   38 o   40.457   2.0242   16.771   1.1188   20.982   2.7832   13.941   1.8708   44.369   3.1365   36.545   2.5597 7.824100 4.048357 
1 1 1   14    2   39 o   32.536   2.3583   11.442   1.0810   12.783   2.2026   10.150   2.1228   34.511   3.1912   30.560   3.4730 3.950386 4.716550 
1 1 1   14    2   40 o   25.025   6.9093   9.0532   3.5697   9.0532   3.5697  ?   ?    25.025   6.9093  ?   ?       ?      ? 
1 1 1   14    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    3    1 o  264.366   2.9662  700.001   10.857  705.481   19.461  693.086   24.558  265.554   3.6642  263.177   4.6656 2.376953 5.932489 
1 1 1   14    3    2 o  604.279   5.2027  3655.38   44.377  3725.47   92.559  3590.83   85.248  609.807   7.5892  598.752   7.1188 11.05536 10.40547 
1 1 1   14    3    3 f  211.333   2.1565  447.056   6.4381  472.811   12.912  421.441   12.841  217.410   2.9694  205.256   3.1280 12.15343 4.313002 
1 1 1   14    3    4 o  677.911   11.621  4618.56  157.563  4618.56  157.563  ?   ?   677.911   11.621  ?   ?       ?      ? 
1 1 1   14    3    5 o  330.265   3.0557  1091.43   14.269  1124.99   28.907  1058.71   28.179  335.279   4.3110  325.250   4.3320 10.02896 6.111485 
1 1 1   14    3    6 o  389.483   3.5198  1518.85   19.377  1514.80   39.472  1522.76   38.062  388.963   5.0740  390.003   4.8797 -1.039032 7.039691 
1 1 1   14    3    7 o  124.640   2.3230  155.397   5.7907  155.397   5.7907  ?   ?   124.640   2.3230  ?   ?       ?      ? 
1 1 1   14    3    8 o   69.059   1.2133   47.708   1.1798   41.245   2.2825   54.623   2.4422   64.216   1.7772   73.901   1.6524 -9.685539 2.426675 
1 1 1   14    3    9 o  232.194   2.3207  539.358   7.5841  536.438   14.331  542.641   16.110  231.536   3.0947  232.852   3.4592 -1.315826 4.641483 
1 1 1   14    3   10 o  193.415   2.0150  373.171   5.4820  393.750   11.836  355.418   10.211  198.360   2.9836  188.469   2.7090 9.890610 4.029945 
1 1 1   14    3   11 o  269.485   3.6011  727.163   19.409  727.163   19.409  ?   ?   269.485   3.6011  ?   ?       ?      ? 
1 1 1   14    3   12 f  360.241   3.3176  1300.66   16.894  1284.58   33.098  1317.44   34.508  357.980   4.6228  362.503   4.7597 -4.523346 6.635133 
1 1 1   14    3   13 o  121.782   1.5463  148.301   2.6615  153.876   5.4682  143.014   5.1855  124.010   2.2047  119.554   2.1687 4.456047 3.092587 
1 1 1   14    3   14 o  129.271   1.6021  165.880   2.9019  185.294   6.4696  150.089   5.2623  136.070   2.3773  122.472   2.1484 13.59806 3.204240 
1 1 1   14    3   15 o  155.805   1.7945  242.978   3.9524  253.593   7.9964  232.602   7.8152  159.171   2.5119  152.438   2.5634 6.732880 3.588945 
1 1 1   14    3   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    3   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    3   18 o   69.675   1.1469   48.384   1.1254   55.290   2.3992   42.283   2.1197   74.339   1.6137   65.010   1.6303 9.329857 2.293870 
1 1 1   14    3   19 o  290.761   2.6813  847.813   11.016  847.057   21.516  848.606   22.573  290.648   3.7014  290.874   3.8802 -0.2265625 5.362518 
1 1 1   14    3   20 o  243.163   2.3596  591.342   8.0807  621.714   17.292  564.698   15.170  248.983   3.4726  237.344   3.1957 11.63905 4.719244 
1 1 1   14    3   21 o  106.955   1.5891  114.583   2.4029  116.189   4.7647  112.948   4.8476  107.714   2.2117  106.196   2.2824 1.517845 3.178214 
1 1 1   14    3   22 o   29.306   3.2915   0.0000   0.0000  ?   ?    8.6262   1.9292  ?   ?    29.306   3.2915      ?      ? 
1 1 1   14    3   23 o   42.386   1.3485   18.177   0.7963   20.377   1.5237   15.769   1.6681   45.107   1.6890   39.665   2.1027 5.442696 2.697066 
1 1 1   14    3   24 o   56.526   1.3864   31.361   1.0773   37.168   2.6112   27.282   1.8340   60.873   2.1448   52.179   1.7574 8.693779 2.772820 
1 1 1   14    3   25 o   36.164   1.4231   13.075   0.7238   15.329   1.5421   11.081   1.3640   39.094   1.9723   33.234   2.0521 5.860275 2.846240 
1 1 1   14    3   26 o   37.002   1.6363   14.082   0.8146   20.042   1.7080   8.6477   1.5575   44.693   1.9109   29.312   2.6568 15.38109 3.272595 
1 1 1   14    3   27 o   28.935   1.7532   8.5133   0.7072   9.9625   1.3947   7.0226   1.4346   31.478   2.2154   26.392   2.7179 5.085644 3.506407 
1 1 1   14    3   28 o  102.467   1.4122  105.474   2.0452  111.209   4.1687   99.951   4.0151  105.205   1.9812   99.730   2.0130 5.475227 2.824428 
1 1 1   14    3   29 o   25.801   2.4233   7.1785   0.7829   5.3760   1.8432   8.5094   1.3609   22.547   4.2432   29.055   2.3420 -6.507271 4.846586 
1 1 1   14    3   30 o   64.591   1.4287   42.017   1.3044   40.019   2.5620   44.089   2.6573   63.024   2.0326   66.157   2.0083 -3.133404 2.857400 
1 1 1   14    3   31 o   68.736   1.4679   47.853   1.4198   51.210   2.7679   44.317   2.9153   71.260   1.9421   66.211   2.2015 5.048767 2.935719 
1 1 1   14    3   32 o   38.163   1.6875   14.954   0.8942   16.718   1.6927   12.979   1.8954   40.645   2.0823   35.681   2.6561 4.964062 3.375004 
1 1 1   14    3   33 o   32.700   1.8238   10.930   0.8400   12.279   1.7080   9.6246   1.6527   34.718   2.4598   30.682   2.6933 4.036478 3.647591 
1 1 1   14    3   34 o   83.873   1.5953   71.355   1.8799   67.572   3.4775   75.808   4.0919   81.542   2.1323   86.204   2.3734 -4.661964 3.190593 
1 1 1   14    3   35 o   47.120   1.8361   22.924   1.2108   21.777   2.5866   23.934   2.2764   45.889   2.8183   48.350   2.3540 -2.460430 3.672117 
1 1 1   14    3   36 o   37.542   1.8301   14.543   0.9715   14.186   1.9354   14.902   1.9507   37.070   2.6104   38.014   2.5658 -0.9438629 3.660274 
1 1 1   14    3   37 o   24.790   3.1343   6.9323   1.0706   7.6861   2.1535   6.1870   2.1289   26.489   4.0648   23.092   4.7720 3.397127 6.268555 
1 1 1   14    3   38 o   23.762   3.3379   6.7373   1.1361   11.287   2.4607   2.8355   2.1105   32.034   3.8407   15.489   5.4603 16.54527 6.675778 
1 1 1   14    3   39 o   36.247   2.3074   13.992   1.1488   12.936   1.9814   15.449   2.7341   34.959   2.8339   37.535   3.6421 -2.575226 4.614744 
1 1 1   14    3   40 o   37.980   6.8815   20.082   5.0350   20.082   5.0350  ?   ?    37.980   6.8815  ?   ?       ?      ? 
1 1 1   14    4    0 o   86.962   1.6839   75.585   2.0624   74.662   3.9045   76.619   4.3715   86.400   2.2595   87.524   2.4973 -1.123428 3.367794 
1 1 1   14    4    1 o  341.044   3.2259  1161.42   15.501  1116.31   29.212  1212.43   33.024  334.011   4.3729  348.077   4.7438 -14.06552 6.451765 
1 1 1   14    4    2 o  315.963   2.9905  996.584   13.259  1030.77   28.874  967.556   24.518  320.949   4.4982  310.977   3.9420 9.973022 5.981069 
1 1 1   14    4    3 f  237.312   2.3162  563.609   7.7678  550.963   15.735  575.938   15.342  234.680   3.3524  239.944   3.1969 -5.264389 4.632353 
1 1 1   14    4    4 o  102.820   1.2841  105.799   1.8655  111.166   3.7325  100.436   3.7294  105.429   1.7701  100.211   1.8608 5.218079 2.568242 
1 1 1   14    4    5 o  487.450   4.2006  2378.36   28.928  2431.08   59.766  2328.91   56.064  492.666   6.0655  482.234   5.8129 10.43213 8.401252 
1 1 1   14    4    6 o  277.732   2.6184  773.061   10.260  735.046   20.933  809.604   20.122  271.017   3.8619  284.447   3.5370 -13.43002 5.236804 
1 1 1   14    4    7 o  255.226   2.4240  651.869   8.7472  631.477   17.391  672.506   17.599  251.208   3.4614  259.244   3.3944 -8.035889 4.847991 
1 1 1   14    4    8 o  201.001   2.0415  403.036   5.7808  381.109   10.856  428.009   12.365  195.174   2.7812  206.827   2.9892 -11.65332 4.082926 
1 1 1   14    4    9 o  154.982   1.6741  240.067   3.6623  217.832   7.0871  263.845   7.5786  147.562   2.4014  162.402   2.3333 -14.84039 3.348278 
1 1 1   14    4   10 o  249.534   2.4163  621.340   8.4544  598.354   15.550  648.726   18.527  244.509   3.1799  254.559   3.6391 -10.05035 4.832690 
1 1 1   14    4   11 o  227.029   2.2215  516.114   7.1293  532.070   14.220  500.072   14.297  230.554   3.0839  223.505   3.1984 7.048309 4.443006 
1 1 1   14    4   12 o  180.033   1.9390  323.697   4.9172  311.249   9.2529  337.815   10.494  176.353   2.6234  183.712   2.8561 -7.358932 3.878060 
1 1 1   14    4   13 o  142.553   1.6509  203.062   3.3237  217.897   6.9089  189.309   6.4051  147.563   2.3410  137.543   2.3284 10.01981 3.301788 
1 1 1   14    4   14 o  158.749   1.7931  252.414   4.0115  248.420   8.3835  256.079   7.6923  157.536   2.6608  159.961   2.4044 -2.424240 3.586247 
1 1 1   14    4   15 o  148.909   1.5901  219.537   3.3134  192.332   5.9597  253.600   7.4619  138.635   2.1494  159.182   2.3438 -20.54684 3.180158 
1 1 1   14    4   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    4   17 o  111.793   2.2758  124.644   3.5802  107.397   6.7185  144.319   7.6646  103.548   3.2441  120.038   3.1926 -16.49007 4.551592 
1 1 1   14    4   18 o  289.642   2.7088  840.770   11.087  823.271   21.547  859.318   22.837  286.554   3.7597  292.731   3.9007 -6.177124 5.417635 
1 1 1   14    4   19 o  214.103   2.2269  459.185   6.7402  451.418   13.210  467.279   13.763  212.260   3.1117  215.946   3.1866 -3.686508 4.453832 
1 1 1   14    4   20 o  163.370   1.7854  267.348   4.1231  255.986   8.1838  278.885   8.3098  159.868   2.5596  166.872   2.4899 -7.004333 3.570810 
1 1 1   14    4   21 o  171.236   1.8570  292.507   4.4737  317.104   9.6952  271.432   8.3067  177.877   2.7253  164.596   2.5234 13.28128 3.714082 
1 1 1   14    4   22 o  162.069   2.1062  263.111   4.7317  259.135   8.4449  268.176   10.761  160.746   2.6268  163.392   3.2931 -2.646301 4.212393 
1 1 1   14    4   23 o   30.157   1.6784   8.9338   0.6978   7.7107   1.1950   10.651   1.6773   27.735   2.1543   32.579   2.5742 -4.844534 3.356735 
1 1 1   14    4   24 o  100.565   1.4527  101.132   2.0591   89.438   3.9076  114.159   4.3530   94.435   2.0689  106.695   2.0399 -12.25982 2.905471 
1 1 1   14    4   25 o   42.029   1.4441   18.138   0.8279   23.661   1.6589   12.635   1.6527   48.587   1.7071   35.471   2.3297 13.11598 2.888219 
1 1 1   14    4   26 o   28.138   2.3183   8.8071   0.7839   11.879   1.4193   5.0166   1.7510   34.398   2.0630   21.877   4.1523 12.52162 4.636563 
1 1 1   14    4   27 o  142.873   1.7395  205.168   3.4960  199.824   6.5495  211.286   7.4987  140.933   2.3236  144.813   2.5891 -3.880142 3.478904 
1 1 1   14    4   28 o   46.464   1.6836   21.718   1.0995   25.581   2.3101   18.211   2.0982   50.414   2.2912   42.514   2.4676 7.899475 3.367285 
1 1 1   14    4   29 o   84.257   1.3899   71.368   1.6539   70.435   3.1979   72.367   3.4253   83.700   1.9104   84.814   2.0193 -1.113663 2.779753 
1 1 1   14    4   30 o   58.887   1.4565   34.034   1.1750   41.748   2.8938   28.760   1.9784   64.314   2.2498   53.460   1.8503 10.85392 2.912916 
1 1 1   14    4   31 o   22.083   3.1863   5.3797   0.9974   8.3220   2.0244   2.5221   1.9661   28.442   3.5589   15.724   5.2862 12.71843 6.372547 
1 1 1   14    4   32 o   81.512   1.4964   67.403   1.7119   69.295   3.2317   65.271   3.6403   82.806   1.9514   80.218   2.2690 2.588310 2.992717 
1 1 1   14    4   33 o   46.679   1.5121   22.039   0.9948   19.449   1.8893   24.920   2.1012   43.784   2.1575   49.574   2.1193 -5.789837 3.024266 
1 1 1   14    4   34 o   34.221   2.1309   12.263   1.0016   13.627   1.8432   10.638   2.1934   36.498   2.5251   31.944   3.4332 4.553738 4.261820 
1 1 1   14    4   35 o   66.307   1.6682   45.233   1.5532   40.182   3.1580   50.123   3.0566   62.533   2.5251   70.080   2.1808 -7.547569 3.336458 
1 1 1   14    4   36 o   10.245   3.4241  -1.8977   1.1633  -2.6788   1.8924  -0.6513   3.0198   8.0068   3.8713   12.483   5.6491 -4.475734 6.848270 
1 1 1   14    4   37 o   39.472   2.1037   16.387   1.1587   16.441   2.1258   16.322   2.5467   39.729   2.6754   39.215   3.2471 0.5141602 4.207312 
1 1 1   14    4   38 o   36.410   2.0762   14.326   1.0291   16.761   1.9200   11.514   2.2180   40.159   2.3905   32.662   3.3953 7.496445 4.152469 
1 1 1   14    4   39 o   41.177   2.3594   18.351   1.3738   17.959   2.7218   18.751   2.7740   40.728   3.3414   41.626   3.3321 -0.8978996 4.718852 
1 1 1   14    4   40 o   41.495   5.5932   21.676   4.6418   21.676   4.6418  ?   ?    41.495   5.5932  ?   ?       ?      ? 
1 1 1   14    5    0 o  620.127   6.6186  3868.83   55.364  3928.50   94.587  3784.61  133.509  626.212   7.5523  614.043   10.871 12.16907 13.23717 
1 1 1   14    5    1 o  369.116   3.3265  1363.58   17.359  1353.79   35.144  1373.13   34.302  367.802   4.7775  370.428   4.6300 -2.625946 6.652960 
1 1 1   14    5    2 o  240.502   2.3539  578.123   7.9919  564.357   15.348  593.080   16.675  237.520   3.2308  243.484   3.4242 -5.963989 4.707812 
1 1 1   14    5    3 o  546.870   4.7274  2992.70   36.509  2904.27   70.287  3088.28   75.970  538.493   6.5263  555.247   6.8411 -16.75464 9.454832 
1 1 1   14    5    4 o  388.360   3.4554  1509.42   18.972  1491.32   37.279  1528.18   38.633  385.994   4.8289  390.727   4.9438 -4.732727 6.910829 
1 1 1   14    5    5 o  183.678   1.8099  337.091   4.6928  348.536   9.8120  326.599   8.9948  186.662   2.6283  180.695   2.4889 5.966827 3.619762 
1 1 1   14    5    6 o  147.818   1.7196  218.666   3.5851  216.229   7.4557  220.923   6.9059  147.023   2.5356  148.614   2.3234 -1.591217 3.439101 
1 1 1   14    5    7 o  179.822   1.8181  323.237   4.6197  312.782   8.9610  334.362   9.5355  176.824   2.5339  182.820   2.6079 -5.996368 3.636155 
1 1 1   14    5    8 o  197.109   1.9860  382.586   5.4407  450.266   12.675  331.687   9.5324  212.135   2.9875  182.083   2.6176 30.05157 3.972025 
1 1 1   14    5    9 o  169.897   1.7405  288.381   4.1615  282.016   7.8213  295.618   8.8934  167.900   2.3292  171.894   2.5869 -3.993668 3.480948 
1 1 1   14    5   10 f  239.781   2.3487  574.991   7.9410  564.160   15.123  586.967   16.721  237.414   3.1850  242.147   3.4526 -4.732315 4.697353 
1 1 1   14    5   11 o  149.589   1.7467  222.693   3.6767  195.732   6.8444  253.987   7.9442  139.860   2.4469  159.317   2.4932 -19.45711 3.493316 
1 1 1   14    5   12 o  205.954   2.0909  420.132   6.0006  470.805   13.729  380.786   10.660  216.855   3.1654  195.053   2.7325 21.80164 4.181707 
1 1 1   14    5   13 o  187.352   2.1941  350.192   5.7698  368.839   12.607  334.458   10.638  191.920   3.2846  182.783   2.9101 9.136871 4.388278 
1 1 1   14    5   14 o  165.552   1.8543  272.422   4.3088  246.804   7.8797  303.332   9.5078  157.031   2.5090  174.073   2.7310 -17.04253 3.708525 
1 1 1   14    5   15 o  167.314   1.7768  279.780   4.1895  288.915   8.8873  271.632   7.9258  169.887   2.6156  164.741   2.4055 5.146622 3.553609 
1 1 1   14    5   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    5   17 o  176.490   1.8753  310.895   4.6565  327.844   10.039  296.233   8.6845  180.953   2.7740  172.026   2.5242 8.926620 3.750553 
1 1 1   14    5   18 o   73.562   1.2871   54.148   1.3374   50.178   2.6266   58.267   2.7249   70.814   1.8546   76.310   1.7854 -5.496132 2.574296 
1 1 1   14    5   19 o  114.137   1.3875  130.402   2.2309  129.850   4.6940  130.901   4.2516  113.902   2.0605  114.372   1.8587 -0.4691086 2.774993 
1 1 1   14    5   20 o   81.743   1.3844   66.906   1.5988   62.699   3.1642   71.203   3.2317   79.143   1.9990   84.343   1.9158 -5.199570 2.768833 
1 1 1   14    5   21 o  155.895   2.2013  245.537   4.6248  254.085   7.9442  233.628   11.068  159.249   2.4943  152.542   3.6280 6.706863 4.402692 
1 1 1   14    5   22 o  136.454   1.6280  186.597   3.1279  187.118   6.6171  186.129   5.9320  136.618   2.4217  136.290   2.1763 0.3284607 3.255903 
1 1 1   14    5   23 o   31.718   1.3720   10.050   0.6061   7.5633   1.1244   12.958   1.3148   27.471   2.0464   35.965   1.8279 -8.494051 2.743922 
1 1 1   14    5   24 o  117.131   1.6064  135.463   2.6101  158.494   6.1225  118.349   4.5496  125.637   2.4366  108.624   2.0942 17.01323 3.212883 
1 1 1   14    5   25 o   11.568   3.3776   0.4479   0.8588   0.3809   1.4408   0.5468   2.1258   10.477   4.2980   12.659   5.2116 -2.182519 6.755268 
1 1 1   14    5   26 o   39.486   1.5061   16.455   0.7772   9.3143   1.5514   23.624   1.5575   30.426   2.5494   48.545   1.6042 -18.11919 3.012117 
1 1 1   14    5   27 o   10.842   2.8290   0.7666   0.5995  -0.0061   1.0998   1.6927   1.3179   8.5433   3.6446   13.140   4.3279 -4.596491 5.658077 
1 1 1   14    5   28 o   50.372   1.4242   25.513   1.0107   25.700   1.9292   25.307   2.1228   50.579   1.9071   50.164   2.1158 0.4149284 2.848454 
1 1 1   14    5   29 o   50.663   1.6270   25.696   1.1484   19.449   2.1043   33.202   2.5283   43.913   2.3960   57.414   2.2018 -13.50085 3.254048 
1 1 1   14    5   30 o   58.331   1.4360   34.533   1.1724   29.611   2.3839   39.297   2.3071   54.172   2.2003   62.489   1.8460 -8.317085 2.872084 
1 1 1   14    5   31 o   96.985   1.5860   95.149   2.1588   95.097   4.6449   95.195   4.0335   96.881   2.3972   97.089   2.0772 -0.2075577 3.171987 
1 1 1   14    5   32 o   28.034   2.5842   8.2126   1.0089   6.4788   1.9845   10.005   2.0521   24.906   3.9839   31.162   3.2926 -6.255829 5.168441 
1 1 1   14    5   33 f   22.806   2.4634   5.4068   0.7646   4.0765   1.3824   7.0533   1.7111   19.493   3.6802   26.120   3.2755 -6.626156 4.926765 
1 1 1   14    5   34 o   60.117   1.5872   36.805   1.3491   36.968   2.7371   36.646   2.6604   60.236   2.2720   59.999   2.2170 0.2367554 3.174454 
1 1 1   14    5   35 o   39.533   1.6087   15.989   0.8980   15.676   1.8401   16.288   1.7541   39.125   2.3516   39.941   2.1959 -0.8157997 3.217463 
1 1 1   14    5   36 o   67.697   1.5900   46.974   1.5198   44.464   3.0628   49.447   3.0167   65.845   2.3258   69.549   2.1687 -3.704666 3.180035 
1 1 1   14    5   37 o   50.247   1.7384   26.054   1.2314   28.938   2.6173   23.492   2.3255   52.852   2.4761   47.642   2.4406 5.209251 3.476718 
1 1 1   14    5   38 o   10.323   3.4582  -0.7619   0.9553  -1.0476   1.3332  -0.0399   3.3700   7.5455   3.5336   13.101   5.9456 -5.555098 6.916437 
1 1 1   14    5   39 o   19.276   3.8551   4.7047   1.1486   3.0443   2.2272   6.4727   2.3716   15.745   5.6034   22.807   5.2963 -7.061528 7.710270 
1 1 1   14    5   40 o   12.391   5.6720  -0.2120   3.1887  -0.2120   3.1887  ?   ?    12.391   5.6720  ?   ?       ?      ? 
1 1 1   14    6    0 o  243.156   2.3305  591.366   7.9957  593.900   16.663  589.028   15.372  243.654   3.4193  242.659   3.1675 0.9947968 4.660957 
1 1 1   14    6    1 o  160.053   1.7636  253.808   3.9145  235.899   6.8874  277.389   9.0685  153.577   2.2423  166.529   2.7228 -12.95218 3.527291 
1 1 1   14    6    2 o  438.673   3.8089  1924.35   23.589  1985.74   49.235  1867.87   45.287  445.372   5.5274  431.975   5.2419 13.39679 7.617713 
1 1 1   14    6    3 o  644.920   5.2940  4168.08   48.282  4107.54   95.877  4229.50   97.259  640.202   7.4880  649.637   7.4857 -9.435120 10.58801 
1 1 1   14    6    4 o  152.789   1.6021  233.519   3.4614  230.096   6.9396  236.925   6.9059  151.672   2.2877  153.907   2.2435 -2.234955 3.204216 
1 1 1   14    6    5 o  319.928   2.9016  1023.47   13.078  1006.89   24.770  1042.02   27.706  317.198   3.9044  322.659   4.2934 -5.460754 5.803296 
1 1 1   14    6    6 o  191.547   1.9744  367.046   5.3481  364.996   10.623  369.125   10.770  191.009   2.7808  192.085   2.8036 -1.076614 3.948731 
1 1 1   14    6    7 o  251.021   2.4139  630.547   8.5692  632.349   17.200  628.758   17.077  251.378   3.4212  250.665   3.4064 0.7140350 4.827820 
1 1 1   14    6    8 o  180.474   1.8551  325.314   4.7176  315.175   8.9119  336.719   10.024  177.495   2.5105  183.454   2.7320 -5.959106 3.710288 
1 1 1   14    6    9 o  336.405   3.0682  1131.75   14.555  1098.62   27.654  1168.55   30.726  331.234   4.1744  341.576   4.4977 -10.34201 6.136361 
1 1 1   14    6   10 o  245.962   2.4191  604.791   8.3799  621.447   17.833  590.026   15.809  249.139   3.5789  242.784   3.2557 6.354935 4.838177 
1 1 1   14    6   11 o   96.203   1.3981   92.054   1.8923  104.217   4.1042   81.648   3.5113  102.064   2.0106   90.340   1.9434 11.72407 2.796270 
1 1 1   14    6   12 o  173.417   1.8418  301.070   4.5132  317.841   9.0993  284.565   8.9549  178.213   2.5529  168.621   2.6553 9.591995 3.683502 
1 1 1   14    6   13 o   61.693   1.1598   36.442   0.9728   51.410   2.4730   26.736   1.6036   71.687   1.7248   51.698   1.5509 19.98843 2.319559 
1 1 1   14    6   14 o  150.897   1.8343  227.929   3.9114  241.385   7.9319  214.837   7.7169  155.294   2.5538  146.501   2.6337 8.792816 3.668601 
1 1 1   14    6   15 o   70.429   1.3261   49.443   1.3097   52.083   2.8754   47.235   2.4054   72.147   1.9927   68.712   1.7503 3.434830 2.652297 
1 1 1   14    6   16 o  171.618   2.0170  294.829   4.8893  317.611   9.9840  272.965   9.5816  178.118   2.8026  165.119   2.9014 12.99910 4.033975 
1 1 1   14    6   17 o  151.038   1.7628  228.387   3.7647  223.847   7.5356  232.919   7.5233  149.536   2.5197  152.540   2.4660 -3.003342 3.525614 
1 1 1   14    6   18 o  279.866   2.5738  785.271   10.184  790.176   20.134  780.250   20.607  280.760   3.5856  278.971   3.6934 1.789490 5.147584 
1 1 1   14    6   19 o  128.593   1.6232  164.592   2.9351  149.425   5.4221  182.492   6.3990  122.176   2.2190  135.010   2.3698 -12.83366 3.246499 
1 1 1   14    6   20 o  214.704   2.2139  460.897   6.7017  491.136   14.248  434.043   12.654  221.320   3.2189  208.088   3.0404 13.23120 4.427781 
1 1 1   14    6   21 o  202.378   2.1652  410.820   6.1956  413.488   12.266  408.096   12.518  203.050   3.0206  201.706   3.1031 1.344238 4.330490 
1 1 1   14    6   22 o   81.513   1.3390   66.571   1.5428   65.068   3.1089   68.051   3.0628   80.598   1.9286   82.429   1.8578 -1.831665 2.677900 
1 1 1   14    6   23 o   13.987   3.0517   1.9492   0.6511   2.0767   1.0906   1.7603   1.6159   14.114   3.7847   13.859   4.7882 0.2550373 6.103367 
1 1 1   14    6   24 o   75.923   1.4746   57.400   1.5697   52.328   2.8570   63.584   3.4836   72.239   1.9774   79.606   2.1881 -7.366730 2.949205 
1 1 1   14    6   25 o   53.055   1.4813   28.787   1.0820   34.984   2.1043   22.229   2.2272   59.070   1.7812   47.040   2.3674 12.03075 2.962607 
1 1 1   14    6   26 o   44.148   1.4930   19.455   0.9226   18.177   1.6742   21.025   2.0552   42.555   1.9671   45.742   2.2465 -3.186378 2.986036 
1 1 1   14    6   27 o   86.030   1.4558   74.209   1.7667   78.447   3.7325   70.401   3.3546   88.346   2.1124   83.714   2.0036 4.631691 2.911503 
1 1 1   14    6   28 o   43.434   1.3991   18.928   0.8567   19.676   1.8155   18.260   1.6220   44.237   2.0521   42.632   1.9024 1.605396 2.798212 
1 1 1   14    6   29 o  105.671   1.5527  112.485   2.3175  112.410   4.7708  112.555   4.5066  105.615   2.2586  105.727   2.1312 -0.1124115 3.105388 
1 1 1   14    6   30 o   56.272   1.5987   31.748   1.2603   34.879   2.8047   29.193   2.2886   58.743   2.3873   53.801   2.1270 4.941978 3.197361 
1 1 1   14    6   31 o   72.521   1.5894   52.746   1.6114   58.715   3.6311   47.985   2.8969   76.125   2.3850   68.918   2.1017 7.206291 3.178864 
1 1 1   14    6   32 o   10.694   3.4365  -1.0644   1.0395  -1.9200   1.6865   0.3103   2.7095   8.1059   3.8479   13.281   5.6949 -5.175261 6.872962 
1 1 1   14    6   33 o   14.655   3.6114   2.1114   0.9005   2.8754   2.1289   1.5514   1.5606   16.401   5.5007   12.909   4.6808 3.492023 7.222703 
1 1 1   14    6   34 o   39.907   1.5788   16.260   0.8850   18.890   1.8125   13.750   1.7295   43.110   2.1022   36.705   2.3560 6.405056 3.157520 
1 1 1   14    6   35 o   46.465   1.6519   22.157   1.0699   22.634   1.9661   21.587   2.3470   47.126   2.0860   45.804   2.5620 1.322037 3.303819 
1 1 1   14    6   36 o   21.471   2.9899   5.1348   0.8755   5.0964   1.7510   5.1732   1.7510   21.381   4.2457   21.561   4.2109 -0.1799355 5.979795 
1 1 1   14    6   37 o   20.366   3.7633   5.0034   1.0989   5.6924   2.2856   4.3653   2.1166   21.744   5.2972   18.989   5.3470 2.754786 7.526626 
1 1 1   14    6   38 o   60.906   1.6512   38.359   1.4149   44.519   3.0382   32.990   2.6481   65.476   2.3201   56.337   2.3502 9.139515 3.302470 
1 1 1   14    6   39 o   15.647   3.8629   2.9948   1.0412   2.9921   1.8340   2.9983   2.4084   15.634   5.1055   15.660   5.7985 -0.2617836E-01 7.725889 
1 1 1   14    6   40 o   29.414   7.9548   13.827   4.7923   13.827   4.7923  ?   ?    29.414   7.9548  ?   ?       ?      ? 
1 1 1   14    7    0 o  168.272   1.7208  280.927   4.0404  259.885   7.2346  307.544   9.1515  161.195   2.2440  175.348   2.6095 -14.15309 3.441696 
1 1 1   14    7    1 o  363.629   3.1712  1322.43   16.295  1288.92   31.648  1357.99   33.589  358.888   4.4091  368.369   4.5592 -9.481110 6.342443 
1 1 1   14    7    2 o  320.744   2.9711  1029.64   13.472  992.906   26.825  1066.70   27.064  314.994   4.2580  326.495   4.1447 -11.50085 5.942111 
1 1 1   14    7    3 o  294.394   2.7350  867.231   11.386  868.782   22.668  865.664   22.877  294.660   3.8465  294.128   3.8890 0.5312805 5.469904 
1 1 1   14    7    4 o  269.730   2.4494  728.202   9.3248  735.117   18.051  720.813   19.289  271.060   3.3297  268.399   3.5934 2.661346 4.898897 
1 1 1   14    7    5 o  167.918   1.7762  282.220   4.2139  274.492   8.5524  289.726   8.3067  165.650   2.5815  170.187   2.4405 -4.537735 3.552447 
1 1 1   14    7    6 o  504.562   4.3107  2550.08   30.734  2597.34   63.265  2505.43   59.772  509.086   6.2136  500.039   5.9767 9.047333 8.621457 
1 1 1   14    7    7 o  345.328   3.1394  1190.21   15.285  1103.58   28.837  1287.92   32.526  332.009   4.3428  358.648   4.5346 -26.63974 6.278702 
1 1 1   14    7    8 o  143.796   1.5484  206.315   3.1413  192.347   5.9627  221.866   6.6386  138.667   2.1500  148.926   2.2288 -10.25896 3.096812 
1 1 1   14    7    9 o  192.915   1.9897  372.887   5.4138  385.511   10.528  359.522   11.145  196.287   2.6817  189.544   2.9400 6.742950 3.979358 
1 1 1   14    7   10 o  236.620   2.3815  560.019   7.9193  552.898   14.816  568.197   17.013  235.022   3.1521  238.218   3.5708 -3.196075 4.763039 
1 1 1   14    7   11 o  173.796   1.8725  298.993   4.5508  343.929   10.285  263.332   8.1623  185.374   2.7741  162.218   2.5158 23.15587 3.745042 
1 1 1   14    7   12 o  259.654   2.4635  674.859   9.0242  683.218   18.877  667.204   17.289  261.179   3.6139  258.128   3.3490 3.050415 4.927039 
1 1 1   14    7   13 o  237.408   2.3766  563.435   7.9104  551.113   14.604  577.996   17.258  234.607   3.1125  240.209   3.5924 -5.602386 4.753204 
1 1 1   14    7   14 o  134.701   1.5725  180.452   2.9759  152.734   5.5173  212.908   6.4604  123.540   2.2330  145.861   2.2146 -22.32096 3.144932 
1 1 1   14    7   15 f  140.270   2.2304  194.753   4.3505  219.252   10.045  176.038   7.6739  147.944   3.3950  132.596   2.8937 15.34793 4.460881 
1 1 1   14    7   16 o   63.507   2.6460   0.0000   0.0000  ?   ?    40.372   3.3608  ?   ?    63.507   2.6460      ?      ? 
1 1 1   14    7   17 o  186.135   1.9631  346.955   5.1670  342.460   10.371  351.418   10.297  184.931   2.8040  187.339   2.7483 -2.408081 3.926299 
1 1 1   14    7   18 o  130.787   1.4956  169.900   2.7402  188.166   6.1071  155.035   4.9705  137.109   2.2271  124.465   1.9967 12.64319 2.991152 
1 1 1   14    7   19 o   77.347   1.3988   59.589   1.5220   64.982   3.3024   54.980   2.8232   80.575   2.0493   74.119   1.9045 6.455673 2.797603 
1 1 1   14    7   20 o  146.596   1.7438  212.554   3.5492  240.283   8.2483  191.610   6.2300  154.864   2.6631  138.329   2.2519 16.53424 3.487549 
1 1 1   14    7   21 o  180.320   1.9297  325.817   4.9189  335.570   10.064  316.492   9.6215  182.955   2.7504  177.685   2.7075 5.269684 3.859382 
1 1 1   14    7   22 o  128.037   1.4990  164.316   2.7107  165.602   5.2808  162.960   5.5695  128.560   2.0538  127.514   2.1839 1.045975 2.997916 
1 1 1   14    7   23 f   82.324   1.2425   67.955   1.4446   71.559   2.8754   64.315   2.9030   84.524   1.7009   80.123   1.8116 4.400902 2.484967 
1 1 1   14    7   24 o  169.311   1.7887  287.852   4.2808  294.724   8.7644  281.290   8.3681  171.276   2.5586  167.345   2.5003 3.931503 3.577364 
1 1 1   14    7   25 o   59.451   1.2001   35.398   1.0081   36.941   2.0828   33.952   1.9538   60.704   1.7156   58.199   1.6785 2.504631 2.400136 
1 1 1   14    7   26 o  121.894   1.5314  147.228   2.5936  130.796   4.5527  168.981   6.0273  114.142   1.9943  129.647   2.3245 -15.50481 3.062772 
1 1 1   14    7   27 o   66.232   1.5836   43.788   1.4732   37.739   2.7095   50.995   3.2287   61.262   2.2114   71.202   2.2673 -9.940556 3.167147 
1 1 1   14    7   28 o   15.686   3.2720   2.3984   0.8660   0.6758   1.7664   4.0550   1.6988   11.864   4.7972   19.508   4.4509 -7.643454 6.543954 
1 1 1   14    7   29 o   20.100   2.5859   4.1267   0.8024   9.3112   1.8463   0.1413   1.4193   30.296   3.0470   9.9036   4.1789 20.39253 5.171778 
1 1 1   14    7   30 o   15.421   3.2828   2.5102   0.7746   2.6081   1.5206   2.4084   1.5790   15.666   4.5718   15.176   4.7124 0.4895220 6.565686 
1 1 1   14    7   31 o   95.099   1.5185   91.459   2.0345   92.197   3.8861   90.649   4.2701   95.554   2.0334   94.643   2.2559 0.9111099 3.037078 
1 1 1   14    7   32 o   55.718   1.5299   31.460   1.2049   32.855   2.4269   30.084   2.3931   56.956   2.1305   54.480   2.1963 2.476276 3.059836 
1 1 1   14    7   33 o   93.643   1.6424   89.216   2.1742   88.486   4.2701   89.973   4.4298   93.276   2.2889   94.010   2.3560 -0.7335968 3.284848 
1 1 1   14    7   34 o   54.614   1.5153   30.340   1.1701   29.629   2.3040   31.073   2.3777   53.968   2.1346   55.260   2.1514 -1.291874 3.030660 
1 1 1   14    7   35 o   58.153   1.6354   34.807   1.3321   37.509   2.5498   31.850   2.7894   60.647   2.1021   55.658   2.5058 4.988594 3.270780 
1 1 1   14    7   36 o   83.132   1.7323   71.084   2.0350   66.890   3.9844   75.464   4.1595   80.606   2.4715   85.659   2.4279 -5.053246 3.464582 
1 1 1   14    7   37 o   10.640   3.2402  -0.1539   0.9499   1.1889   1.7756  -1.6988   2.0429   12.153   4.8521   9.1275   4.2955 3.025850 6.480325 
1 1 1   14    7   38 o   25.436   2.6795   7.1416   0.9620   6.5526   1.8924   7.7506   1.9569   24.303   3.8933   26.570   3.6825 -2.266962 5.358974 
1 1 1   14    7   39 o   38.151   2.4426   15.935   1.3125   17.606   2.6419   14.285   2.6081   40.304   3.2775   35.997   3.6227 4.306904 4.885250 
1 1 1   14    7   40 o   15.111   6.6952   2.0490   4.0243   2.0490   4.0243  ?   ?    15.111   6.6952  ?   ?       ?      ? 
1 1 1   14    8    0 o  410.076   3.6309  1681.96   21.038  1627.38   40.756  1740.20   43.484  403.211   5.0540  416.941   5.2147 -13.72989 7.261899 
1 1 1   14    8    1 o  307.448   2.8734  945.684   12.491  964.755   25.350  927.160   24.625  310.502   4.0821  304.394   4.0449 6.108215 5.746759 
1 1 1   14    8    2 o  343.201   3.1606  1177.78   15.306  1151.51   29.288  1206.54   32.062  339.205   4.3172  347.196   4.6173 -7.991669 6.321249 
1 1 1   14    8    3 o  553.758   4.6544  3072.80   36.407  3064.69   74.865  3080.48   70.871  553.015   6.7688  554.501   6.3905 -1.485962 9.308860 
1 1 1   14    8    4 o  135.214   1.4433  181.964   2.7463  166.296   5.1026  200.227   5.9474  128.943   1.9786  141.486   2.1018 -12.54247 2.886577 
1 1 1   14    8    5 o  228.929   2.1405  520.315   6.8808  593.713   15.157  459.294   12.601  243.598   3.1111  214.261   2.9407 29.33687 4.280947 
1 1 1   14    8    6 o  390.113   3.5192  1512.30   19.225  1674.65   42.937  1380.68   34.812  408.892   5.2505  371.334   4.6874 37.55807 7.038398 
1 1 1   14    8    7 o  198.209   2.0006  390.750   5.5622  362.333   10.168  425.066   12.279  190.306   2.6716  206.112   2.9787 -15.80562 4.001213 
1 1 1   14    8    8 o  254.214   2.4812  645.301   8.9007  693.116   18.764  602.151   16.933  263.147   3.5653  245.280   3.4517 17.86772 4.962416 
1 1 1   14    8    9 f  264.003   2.6336  697.239   9.8252  728.641   20.266  667.690   19.071  269.765   3.7562  258.241   3.6925 11.52405 5.267210 
1 1 1   14    8   10 o   50.941   1.0377   25.550   0.7341   29.897   1.7142   22.293   1.2841   54.671   1.5677   47.211   1.3599 7.459415 2.075379 
1 1 1   14    8   11 o  253.287   2.4547  642.546   8.7887  669.204   17.679  616.194   17.477  258.517   3.4194  248.057   3.5227 10.46048 4.909331 
1 1 1   14    8   12 o   43.882   1.1696   18.462   0.6985   26.585   1.7603   13.117   1.1581   51.551   1.7073   36.212   1.5991 15.33912 2.339220 
1 1 1   14    8   13 o  167.617   1.7803  279.979   4.1870  297.971   9.1883  264.917   7.6923  172.535   2.6628  162.700   2.3639 9.834351 3.560684 
1 1 1   14    8   14 o  222.184   2.3143  494.331   7.2697  486.359   14.276  502.603   14.813  220.363   3.2391  224.006   3.3064 -3.642563 4.628632 
1 1 1   14    8   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    8   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    8   17 o   54.417   1.1913   29.585   0.9151   28.413   1.7510   30.867   1.9169   53.291   1.6429   55.544   1.7256 -2.252785 2.382612 
1 1 1   14    8   18 o   73.480   1.2946   53.790   1.3383   58.224   2.9000   49.991   2.4852   76.278   1.9009   70.683   1.7580 5.594772 2.589245 
1 1 1   14    8   19 o   72.585   1.3252   52.661   1.3449   53.493   2.9614   51.969   2.4637   73.105   2.0255   72.066   1.7094 1.039070 2.650361 
1 1 1   14    8   20 o  107.062   1.4572  114.523   2.1889  111.630   4.0489  117.928   4.7647  105.601   1.9171  108.522   2.1953 -2.920647 2.914496 
1 1 1   14    8   21 o  125.472   3.3469   0.0000   0.0000  ?   ?   158.060   8.3988  ?   ?   125.472   3.3469      ?      ? 
1 1 1   14    8   22 o  125.962   1.4686  158.854   2.6135  164.570   5.4129  153.517   5.0534  128.147   2.1120  123.777   2.0413 4.369392 2.937265 
1 1 1   14    8   23 o   38.379   1.4931   14.766   0.8096   14.656   1.5759   14.881   1.6650   38.236   2.0608   38.523   2.1611 -0.2866364 2.986163 
1 1 1   14    8   24 o   97.738   1.4291   95.800   1.9751   98.160   3.9905   93.487   3.9107   98.930   2.0168   96.546   2.0253 2.384499 2.858217 
1 1 1   14    8   25 f   31.016   1.9623   9.7945   0.8468   8.0179   1.7265   11.505   1.6620   28.202   3.0609   33.830   2.4563 -5.628490 3.924635 
1 1 1   14    8   26 o   33.113   1.6861   10.993   0.7776   10.681   1.4008   11.382   1.7480   32.606   2.1481   33.621   2.5995 -1.015503 3.372230 
1 1 1   14    8   27 o   19.238   2.8484   4.1669   0.7555   1.9354   1.7541   5.8552   1.3271   14.383   4.9869   24.093   2.7541 -9.710685 5.696863 
1 1 1   14    8   28 o   20.815   3.1086   4.6058   0.8861   4.9183   1.7940   4.3008   1.7510   21.546   4.3157   20.084   4.4752 1.461666 6.217110 
1 1 1   14    8   29 o   73.288   1.4018   54.169   1.4458   61.465   2.9399   47.109   2.8447   78.177   1.8803   68.399   2.0795 9.778748 2.803512 
1 1 1   14    8   30 o   53.283   1.4702   28.781   1.0963   34.311   2.2364   23.464   2.1504   58.364   1.9159   48.203   2.2306 10.16128 2.940444 
1 1 1   14    8   31 o   97.971   1.5887   97.178   2.1976   97.957   4.2670   96.350   4.5312   98.417   2.1678   97.525   2.3231 0.8915405 3.177458 
1 1 1   14    8   32 o   50.760   1.6043   26.104   1.1429   25.624   2.1228   26.665   2.4760   50.303   2.1099   51.216   2.4172 -0.9124832 3.208573 
1 1 1   14    8   33 o   13.674   3.7923   0.7567   1.2120   2.7863   2.1811  -1.7818   2.7279   16.233   5.5674   11.115   5.1508 5.117589 7.584568 
1 1 1   14    8   34 o   18.433   3.5430   3.8749   0.9610   3.1304   2.0613   4.5251   1.8002   16.749   5.4101   20.117   4.5762 -3.367332 7.085988 
1 1 1   14    8   35 o   38.958   2.0762   15.896   1.1301   13.535   2.3009   18.174   2.2211   35.954   3.1998   41.961   2.6466 -6.006744 4.152451 
1 1 1   14    8   36 o   38.378   2.0979   15.609   1.1095   12.746   2.3316   18.208   2.1166   34.743   3.3556   42.013   2.5190 -7.270866 4.195863 
1 1 1   14    8   37 o   32.796   2.1012   11.265   0.9696   9.9563   1.8002   12.792   2.1012   30.770   2.9253   34.823   3.0171 -4.052856 4.202377 
1 1 1   14    8   38 o   68.378   1.6777   48.531   1.6127   50.445   3.4775   46.876   3.0075   69.483   2.5024   67.272   2.2353 2.210983 3.355398 
1 1 1   14    8   39 o   19.627   3.8729   4.8929   1.1292   6.4389   2.4576   3.5789   2.0890   22.465   5.5054   16.790   5.4486 5.674961 7.745701 
1 1 1   14    8   40 o   16.840   6.5726   3.9629   3.1979   3.9629   3.1979  ?   ?    16.840   6.5726  ?   ?       ?      ? 
1 1 1   14    9    0 o  534.330   4.7071  2859.20   35.543  2914.44   73.080  2806.89   69.200  539.334   6.7750  529.325   6.5366 10.00958 9.414235 
1 1 1   14    9    1 o  258.354   2.4668  667.118   9.0029  640.982   17.375  695.224   18.684  253.111   3.4323  263.598   3.5440 -10.48761 4.933653 
1 1 1   14    9    2 o   84.097   1.1997   68.910   1.3904   86.630   3.3669   56.445   2.3685   93.068   1.8088   75.125   1.5764 17.94286 2.399341 
1 1 1   14    9    3 o  127.013   1.4534  160.422   2.5962  178.815   5.6525  144.799   4.8015  133.707   2.1138  120.320   1.9953 13.38641 2.906760 
1 1 1   14    9    4 o  160.270   1.6688  256.685   3.7755  264.090   7.8889  249.889   7.2407  162.483   2.4276  158.056   2.2905 4.426498 3.337645 
1 1 1   14    9    5 o  204.911   2.1475  417.014   6.1568  457.337   13.784  384.464   11.127  213.790   3.2237  196.032   2.8380 17.75850 4.294963 
1 1 1   14    9    6 o   63.611   1.1115   40.465   0.9998   41.134   2.0214   39.810   1.9784   64.131   1.5760   63.090   1.5679 1.040520 2.223052 
1 1 1   14    9    7 o  259.849   2.5462  675.033   9.3461  645.316   18.026  707.029   19.409  253.920   3.5496  265.777   3.6513 -11.85760 5.092370 
1 1 1   14    9    8 o  104.248   1.3434  108.315   1.9655  103.382   3.6219  114.168   4.2977  101.664   1.7813  106.832   2.0114 -5.167984 2.686808 
1 1 1   14    9    9 o   62.708   1.1602   38.431   1.0075   48.983   2.3900   30.741   1.7418   69.978   1.7077   55.438   1.5710 14.53961 2.320365 
1 1 1   14    9   10 o  311.410   2.8833  971.471   12.683  969.529   24.640  973.531   26.133  311.106   3.9601  311.715   4.1919 -0.6093750 5.766687 
1 1 1   14    9   11 o  150.763   1.6900  227.236   3.5955  232.993   7.5264  221.970   6.8843  152.586   2.4663  148.940   2.3111 3.646500 3.379905 
1 1 1   14    9   12 o   96.198   1.3272   92.366   1.8018   99.637   3.7939   85.789   3.4314   99.795   1.9009   92.602   1.8528 7.193527 2.654441 
1 1 1   14    9   13 o   91.080   1.3657   81.367   1.7263  100.101   4.0581   67.498   3.0044  100.021   2.0286   82.138   1.8289 17.88374 2.731322 
1 1 1   14    9   14 o  188.638   1.9277  356.615   5.1315  345.121   10.531  367.540   10.009  185.661   2.8360  191.615   2.6116 -5.953186 3.855346 
1 1 1   14    9   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    9   16 o   17.317   3.1215   2.9838   0.8876   0.6451   1.9692   4.9029   1.6159   12.514   5.0629   22.119   3.6526 -9.605442 6.242971 
1 1 1   14    9   17 o  150.329   1.6690  226.222   3.5481  227.162   7.0748  225.276   7.1178  150.643   2.3482  150.014   2.3724 0.6283112 3.338005 
1 1 1   14    9   18 o   42.698   1.3227   17.173   0.7565   26.263   2.0091   11.683   1.2134   51.227   1.9610   34.169   1.7756 17.05797 2.645403 
1 1 1   14    9   19 f   88.558   1.3537   77.479   1.6730   90.363   3.8246   67.461   2.9737   95.014   2.0127   82.103   1.8110 12.91092 2.707481 
1 1 1   14    9   20 o  144.407   1.6940  206.939   3.4304  240.488   7.6247  179.500   6.2362  154.941   2.4605  133.872   2.3291 21.06865 3.388070 
1 1 1   14    9   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    9   22 f  139.716   1.6027  195.505   3.1625  189.106   6.0887  202.420   6.5802  137.347   2.2165  142.084   2.3156 -4.736832 3.205477 
1 1 1   14    9   23 o   81.297   1.2368   66.207   1.4201   71.482   2.9030   61.154   2.7802   84.469   1.7184   78.124   1.7793 6.345375 2.473641 
1 1 1   14    9   24 o   96.501   1.3170   93.551   1.7916   88.212   3.6649   98.657   3.5051   93.790   1.9538   99.212   1.7665 -5.422699 2.633965 
1 1 1   14    9   25 o   90.471   1.4814   81.613   1.8701   88.062   4.2209   76.484   3.3577   93.630   2.2540   87.311   1.9228 6.318520 2.962770 
1 1 1   14    9   26 o  105.099   1.4552  111.067   2.1511  112.945   4.0827  108.976   4.5466  106.068   1.9246  104.130   2.1831 1.938591 2.910321 
1 1 1   14    9   27 o   88.648   1.3979   78.360   1.7388   70.773   3.1734   87.555   3.8461   83.954   1.8900   93.342   2.0602 -9.388840 2.795798 
1 1 1   14    9   28 o   39.593   1.6776   15.870   0.9301   14.841   1.9722   16.788   1.7603   38.346   2.5716   40.841   2.1550 -2.494640 3.355187 
1 1 1   14    9   29 o   50.376   1.5619   25.841   1.0966   30.400   2.1688   21.178   2.2180   54.958   1.9732   45.795   2.4216 9.162201 3.123737 
1 1 1   14    9   30 o   32.974   1.9864   10.971   0.9111   8.1807   1.6650   14.343   2.0122   28.352   2.9364   37.597   2.6760 -9.244837 3.972789 
1 1 1   14    9   31 o   40.946   1.6323   16.943   0.9413   17.897   2.0152   16.106   1.7664   42.004   2.3989   39.889   2.2142 2.115017 3.264520 
1 1 1   14    9   32 o   80.984   1.4962   66.471   1.7110   67.928   3.3454   64.945   3.5021   81.929   2.0417   80.039   2.1877 1.889313 2.992411 
1 1 1   14    9   33 o   66.282   1.4500   44.518   1.3580   42.873   2.6327   46.270   2.8047   65.030   2.0242   67.534   2.0765 -2.503616 2.899908 
1 1 1   14    9   34 o   43.934   1.7461   19.298   1.0604   15.557   1.8217   24.508   2.5375   39.018   2.3344   48.850   2.5972 -9.832016 3.492129 
1 1 1   14    9   35 o   43.457   1.5139   19.330   0.9277   20.850   1.8463   17.796   1.8647   45.219   2.0415   41.696   2.2361 3.522568 3.027811 
1 1 1   14    9   36 o   58.378   1.6174   35.088   1.3284   33.199   2.7587   36.842   2.5620   56.760   2.4301   59.996   2.1352 -3.236160 3.234875 
1 1 1   14    9   37 o   23.495   3.3680   6.4108   1.0776   5.7815   2.0244   7.1270   2.3040   22.281   4.6906   24.709   4.8346 -2.428560 6.736089 
1 1 1   14    9   38 o   39.069   1.9048   15.973   1.0375   12.208   1.9261   20.367   2.2487   33.999   2.8327   44.139   2.5473 -10.14059 3.809549 
1 1 1   14    9   39 o   36.680   2.1726   14.421   1.1152   14.002   2.0459   14.924   2.4515   36.297   2.8183   37.062   3.3072 -0.7648888 4.345214 
1 1 1   14    9   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   10    0 o  628.935   5.1391  3964.72   45.702  3894.37   90.102  4037.13   92.744  623.284   7.2280  634.587   7.3074 -11.30377 10.27822 
1 1 1   14   10    1 o  127.964   1.4780  160.663   2.6058  188.418   6.2607  140.876   4.4636  137.248   2.2808  118.681   1.8805 18.56715 2.956082 
1 1 1   14   10    2 o  181.537   1.8426  329.978   4.7239  342.998   9.3235  316.606   9.5754  185.172   2.5175  177.901   2.6912 7.270599 3.685186 
1 1 1   14   10    3 o  184.408   1.8766  338.563   4.8722  374.907   10.512  307.169   9.0808  193.586   2.7152  175.230   2.5911 18.35587 3.753127 
1 1 1   14   10    4 o   93.287   1.1775   86.491   1.5393   94.126   3.4161   80.228   2.8017   97.010   1.7607   89.564   1.5641 7.445969 2.355048 
1 1 1   14   10    5 o  212.674   2.0210  444.472   5.9596  528.565   14.033  382.396   10.359  229.840   3.0528  195.508   2.6492 34.33228 4.041977 
1 1 1   14   10    6 o  210.346   2.0779  440.445   6.1472  482.439   13.366  404.686   11.382  219.577   3.0436  201.114   2.8297 18.46252 4.155813 
1 1 1   14   10    7 o  418.587   3.6739  1755.14   21.738  1723.25   42.516  1788.50   44.479  414.710   5.1261  422.465   5.2643 -7.755920 7.347719 
1 1 1   14   10    8 o  367.493   4.4388  1352.87   32.625  1352.87   32.625  ?   ?   367.493   4.4388  ?   ?       ?      ? 
1 1 1   14   10    9 o  160.799   1.8557  258.391   4.2144  272.717   8.7736  245.148   8.1101  165.081   2.6574  156.518   2.5908 8.563171 3.711308 
1 1 1   14   10   10 o  195.078   2.0930  380.188   5.7579  364.225   10.915  398.011   12.187  190.759   2.8609  199.397   3.0559 -8.638290 4.186055 
1 1 1   14   10   11 o  165.568   1.7960  273.054   4.1764  293.548   9.1330  255.787   7.6954  171.258   2.6665  159.877   2.4067 11.38121 3.591929 
1 1 1   14   10   12 o   85.053   1.2725   72.006   1.5069   75.931   3.4099   68.899   2.7003   87.116   1.9571   82.991   1.6269 4.125244 2.544993 
1 1 1   14   10   13 o  263.207   2.5179  691.688   9.3104  729.424   20.251  659.573   17.234  269.802   3.7529  256.611   3.3580 13.19116 5.035871 
1 1 1   14   10   14 o  267.231   2.5863  715.038   9.7655  760.992   20.079  671.523   19.013  275.586   3.6429  258.876   3.6721 16.71072 5.172546 
1 1 1   14   10   15 o   78.210   1.8342   60.936   2.0194   53.391   3.7786   69.596   4.3377   73.035   2.5868   83.385   2.6010 -10.34960 3.668352 
1 1 1   14   10   16 o  139.286   1.6092  194.167   3.1693  199.870   6.3928  188.559   6.2853  141.315   2.2619  137.257   2.2896 4.058334 3.218469 
1 1 1   14   10   17 o  117.211   1.4867  137.456   2.4637  141.257   5.0166  133.789   4.8415  118.802   2.1113  115.619   2.0937 3.182274 2.973433 
1 1 1   14   10   18 o  102.266   1.3361  103.811   1.9169  117.605   4.2486   92.470   3.4929  108.403   1.9596   96.129   1.8168 12.27432 2.672215 
1 1 1   14   10   19 o   45.550   1.3931   20.915   0.8885   17.821   1.7971   23.940   1.7572   42.190   2.1298   48.909   1.7964 -6.718292 2.786202 
1 1 1   14   10   20 o  127.927   1.5358  163.816   2.7766  160.665   5.4067  167.141   5.7078  126.666   2.1342  129.187   2.2091 -2.521103 3.071665 
1 1 1   14   10   21 o   91.766   1.6666   83.425   2.0904   90.962   5.0504   78.102   3.5666   95.233   2.6516   88.300   2.0196 6.933197 3.333114 
1 1 1   14   10   22 o  103.570   1.4637  107.437   2.1390  119.068   4.4206   96.534   4.1441  109.002   2.0278   98.139   2.1114 10.86336 2.927398 
1 1 1   14   10   23 o  172.710   2.0256  299.847   4.9453  304.232   10.101  295.640   9.6891  173.934   2.9036  171.486   2.8250 2.448166 4.051150 
1 1 1   14   10   24 o   96.143   1.4350   92.449   1.9449   99.084   4.1441   86.581   3.6649   99.376   2.0851   92.911   1.9723 6.465019 2.870086 
1 1 1   14   10   25 o  112.304   1.6072  126.906   2.5463  132.551   4.9859  121.015   5.2040  114.883   2.1700  109.725   2.3714 5.158394 3.214363 
1 1 1   14   10   26 o   44.802   1.5840   19.967   0.9940   23.639   2.2241   17.000   1.7971   48.480   2.2939   41.124   2.1850 7.356209 3.167963 
1 1 1   14   10   27 o  100.429   1.4213  101.142   2.0129   96.774   3.8154  106.021   4.2609   98.154   1.9436  102.704   2.0743 -4.550438 2.842602 
1 1 1   14   10   28 o   30.963   1.9266   9.6891   0.8314   9.6891   1.5145   9.6891   1.8432   30.995   2.4432   30.931   2.9796 0.6405830E-01 3.853171 
1 1 1   14   10   29 o   36.478   1.5676   13.346   0.8046   11.919   1.4930   15.013   1.7449   34.382   2.1712   38.574   2.2618 -4.191158 3.135208 
1 1 1   14   10   30 o   52.617   1.5510   28.347   1.1317   33.946   2.2272   22.564   2.3009   58.034   1.9189   47.201   2.4374 10.83268 3.102086 
1 1 1   14   10   31 o   41.366   1.6649   17.406   0.9632   16.807   2.0797   17.922   1.7940   40.648   2.5582   42.084   2.1315 -1.435745 3.329835 
1 1 1   14   10   32 o   31.820   2.3320   10.493   1.0209   10.795   1.8217   10.107   2.3224   32.481   2.8043   31.159   3.7268 1.322029 4.663986 
1 1 1   14   10   33 o   12.953   3.4184   1.4934   0.8390   1.6067   1.7449   1.3885   1.6159   13.290   4.9326   12.617   4.7340 0.6736650 6.836758 
1 1 1   14   10   34 o   17.158   3.6847   3.1676   0.9412   2.1043   1.5514   4.8077   2.3931   14.060   4.6957   20.256   5.6796 -6.195567 7.369337 
1 1 1   14   10   35 o   38.278   1.7921   14.993   0.9595   16.481   2.1504   13.793   1.7326   39.906   2.6943   36.650   2.3637 3.256123 3.584240 
1 1 1   14   10   36 o   33.159   2.2051   11.494   1.0244   9.2989   1.8924   14.085   2.2333   29.693   3.1865   36.625   3.0489 -6.931480 4.410173 
1 1 1   14   10   37 o   25.365   2.5558   7.1059   0.8536   4.5466   1.6159   9.9717   1.8094   19.969   4.1807   30.761   2.9411 -10.79176 5.111617 
1 1 1   14   10   38 o   34.588   2.4403   12.778   1.1441   13.975   2.8047   11.953   1.9323   35.539   3.9460   33.638   2.8722 1.901100 4.880606 
1 1 1   14   10   39 o   20.970   3.8297   5.6204   1.1485   5.1517   2.3962   6.0518   2.2057   19.827   5.7238   22.113   5.0896 -2.286175 7.659397 
1 1 1   14   11    0 o  146.283   1.6286  211.143   3.3213  246.592   7.6278  183.804   5.8829  157.008   2.4291  135.558   2.1699 21.45084 3.257128 
1 1 1   14   11    1 o  280.470   2.6441  786.681   10.470  717.818   20.327  859.821   21.590  267.818   3.7950  293.121   3.6828 -25.30264 5.288187 
1 1 1   14   11    2 o  218.596   2.0373  477.973   6.2963  460.661   12.414  495.790   12.776  214.580   2.8926  222.613   2.8697 -8.032059 4.074571 
1 1 1   14   11    3 o  435.332   3.6419  1897.95   22.418  1907.61   45.398  1888.53   44.286  436.419   5.2012  434.245   5.0992 2.174133 7.283823 
1 1 1   14   11    4 o   97.825   1.1784   95.616   1.6280   98.878   3.3884   92.599   3.1334   99.429   1.7039   96.221   1.6283 3.208092 2.356826 
1 1 1   14   11    5 o   90.344   1.2244   81.349   1.5594   74.066   2.9399   89.576   3.3208   86.053   1.7082   94.635   1.7545 -8.581947 2.448739 
1 1 1   14   11    6 o  258.160   2.4461  667.287   8.9257  692.920   17.854  641.664   17.848  263.123   3.3928  253.196   3.5246 9.927185 4.892223 
1 1 1   14   11    7 o  137.682   1.6304  189.532   3.1727  183.195   6.1809  196.215   6.5188  135.320   2.2838  140.045   2.3274 -4.724670 3.260743 
1 1 1   14   11    8 o  123.107   1.6155  151.635   2.8122  151.330   5.6709  151.935   5.5787  122.984   2.3055  123.231   2.2635 -0.2468262 3.230967 
1 1 1   14   11    9 f  142.558   1.6192  202.725   3.2544  188.989   6.1379  218.229   6.9274  137.436   2.2330  147.681   2.3454 -10.24525 3.238369 
1 1 1   14   11   10 o  115.178   1.4908  132.851   2.4250  138.387   4.7954  127.187   4.9060  117.610   2.0387  112.746   2.1757 4.863632 2.981583 
1 1 1   14   11   11 o  205.292   1.9379  421.455   5.6212  403.621   10.890  440.481   11.618  200.809   2.7116  209.774   2.7692 -8.964981 3.875747 
1 1 1   14   11   12 o  122.290   1.4310  147.678   2.4054  163.928   5.7508  135.994   4.1349  127.990   2.2466  116.591   1.7733 11.39839 2.862089 
1 1 1   14   11   13 o   65.071   1.2002   42.293   1.1007   37.079   2.1074   47.994   2.3040   60.879   1.7308   69.263   1.6632 -8.384346 2.400413 
1 1 1   14   11   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   11   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   11   16 o  215.992   2.3117  466.915   7.0472  454.238   13.498  480.764   14.746  212.940   3.1695  219.045   3.3659 -6.104706 4.623314 
1 1 1   14   11   17 o  132.835   1.5892  175.953   2.9404  170.136   5.2900  183.232   6.6202  130.385   2.0286  135.286   2.4467 -4.900757 3.178322 
1 1 1   14   11   18 o   91.908   1.2299   84.351   1.5956   77.897   3.0505   91.429   3.3454   88.230   1.7287   95.587   1.7499 -7.356163 2.459819 
1 1 1   14   11   19 o  140.936   1.5582  197.592   3.0809  217.184   6.8075  181.395   5.6279  147.267   2.3113  134.605   2.0905 12.66219 3.116469 
1 1 1   14   11   20 o   83.480   1.4922   68.817   1.7386   85.878   3.9444   55.370   3.1089   92.602   2.1298   74.358   2.0905 18.24392 2.984305 
1 1 1   14   11   21 o  102.750   1.3538  105.551   1.9602  119.900   4.1134   92.489   3.7448  109.411   1.8798   96.088   1.9486 13.32294 2.707525 
1 1 1   14   11   22 o   17.115   2.7455   3.1774   0.6604   1.7510   1.5821   4.1994   1.1336   13.781   4.7401   20.450   2.7715 -6.669246 5.490910 
1 1 1   14   11   23 o   65.094   1.3490   42.758   1.2296   49.702   2.4607   35.823   2.4576   70.424   1.7470   59.764   2.0561 10.66074 2.698081 
1 1 1   14   11   24 o   10.565   3.3307  -0.5651   0.9188  -0.6881   1.4684  -0.3594   2.4545   8.8497   3.9755   12.279   5.3450 -3.429721 6.661353 
1 1 1   14   11   25 o   37.294   1.3792   13.912   0.7229   11.674   1.3609   16.447   1.5421   34.102   1.9953   40.486   1.9045 -6.383602 2.758354 
1 1 1   14   11   26 o  122.190   1.6902  149.483   2.8857  159.044   6.4543  141.751   5.2193  125.645   2.5685  118.736   2.1979 6.909286 3.380478 
1 1 1   14   11   27 o   51.461   1.4706   26.570   1.0676   25.289   2.0275   27.995   2.2548   50.160   2.0210   52.761   2.1369 -2.600174 2.941216 
1 1 1   14   11   28 o   28.924   1.9330   8.3358   0.7802   6.7430   1.3916   10.368   1.7756   25.829   2.6939   32.018   2.7728 -6.188828 3.865922 
1 1 1   14   11   29 o   56.253   1.4064   31.865   1.1177   34.115   2.2825   29.706   2.1903   58.203   1.9608   54.302   2.0168 3.901569 2.812869 
1 1 1   14   11   30 o   48.369   1.5491   23.615   1.0583   22.217   2.0398   25.123   2.1995   46.886   2.1753   49.851   2.2061 -2.964867 3.098172 
1 1 1   14   11   31 o   18.975   3.4710   4.0154   0.9410   4.6172   1.6497   3.2164   2.1903   20.684   4.1339   17.266   5.5768 3.418274 6.941937 
1 1 1   14   11   32 o   57.518   1.5049   32.925   1.1896   38.203   2.8723   29.193   2.0306   61.298   2.3429   53.739   1.8893 7.558830 3.009780 
1 1 1   14   11   33 o   14.560   3.7591   1.4336   1.1542   3.7632   2.2825  -0.9492   2.3347   18.239   5.6662   10.882   4.9413 7.357328 7.518120 
1 1 1   14   11   34 o   33.285   2.4183   11.582   1.1256   12.187   2.4975   11.087   2.0490   33.949   3.6783   32.622   3.1406 1.327343 4.836680 
1 1 1   14   11   35 o   27.343   3.0421   8.4021   1.1033   6.0518   2.2426   10.678   2.1719   22.888   5.0353   31.799   3.4151 -8.911263 6.084133 
1 1 1   14   11   36 o   14.771   3.6882   2.2465   0.9952   1.0353   1.8524   3.6526   2.1504   12.072   4.8996   17.469   5.5141 -5.397939 7.376406 
1 1 1   14   11   37 o   17.911   3.2732   3.7686   0.8355   4.1871   1.7480   3.3853   1.6005   18.853   4.6570   16.969   4.6007 1.884090 6.546335 
1 1 1   14   11   38 o   41.945   1.9730   18.557   1.1655   18.008   2.4269   19.065   2.2426   41.227   2.9433   42.663   2.6282 -1.435902 3.945978 
1 1 1   14   11   39 o   11.806   3.5250   0.8605   1.0077   0.3502   1.8893   1.4438   2.1596   10.782   4.6912   12.830   5.2625 -2.048209 7.049962 
1 1 1   14   12    0 o  380.740   3.3902  1451.62   18.230  1447.90   37.543  1455.14   35.439  380.251   4.9366  381.230   4.6479 -0.9789429 6.780356 
1 1 1   14   12    1 o  509.505   4.2809  2598.05   30.799  2493.41   59.136  2711.79   64.275  498.834   5.9274  520.176   6.1782 -21.34155 8.561827 
1 1 1   14   12    2 o  242.904   2.3321  590.138   8.0065  576.967   15.612  604.004   16.435  240.126   3.2508  245.683   3.3448 -5.557175 4.664246 
1 1 1   14   12    3 o  373.380   3.3196  1390.86   17.443  1306.57   32.505  1488.48   37.644  361.237   4.4991  385.522   4.8822 -24.28568 6.639140 
1 1 1   14   12    4 o  105.866   1.3420  112.102   2.0089  112.162   3.9813  112.042   4.0550  105.894   1.8799  105.837   1.9157 0.5705261E-01 2.683983 
1 1 1   14   12    5 o  170.311   1.6861  290.139   4.0606  285.714   8.0241  294.672   8.2207  168.996   2.3740  171.624   2.3950 -2.628189 3.372217 
1 1 1   14   12    6 o  361.629   3.1627  1307.25   16.122  1254.57   30.477  1366.41   34.228  353.931   4.3055  369.327   4.6339 -15.39520 6.325371 
1 1 1   14   12    7 o  143.465   1.5936  205.023   3.2004  195.385   5.8337  216.736   7.0902  139.751   2.0872  147.179   2.4087 -7.427597 3.187175 
1 1 1   14   12    8 o  211.218   2.2090  445.862   6.5772  431.222   12.457  462.237   13.935  207.559   3.0008  214.877   3.2425 -7.317291 4.417970 
1 1 1   14   12    9 o   23.751   1.4597   5.6962   0.4761   7.7322   1.0107   3.8830   0.9001   27.802   1.8177   19.699   2.2846 8.102150 2.919450 
1 1 1   14   12   10 f  179.605   1.8962  321.336   4.7929  295.243   8.9088  351.719   10.374  171.756   2.5934  187.454   2.7671 -15.69810 3.792479 
1 1 1   14   12   11 o  157.260   2.3402   0.0000   0.0000  ?   ?   247.489   7.3605  ?   ?   157.260   2.3402      ?      ? 
1 1 1   14   12   12 o  221.536   2.1743  490.910   6.8013  475.183   13.062  507.995   14.190  217.846   2.9980  225.226   3.1501 -7.380600 4.348686 
1 1 1   14   12   13 o   32.314   1.5697   10.694   0.6894   14.414   1.4070   7.1209   1.3517   37.956   1.8534   26.672   2.5339 11.28362 3.139400 
1 1 1   14   12   14 o   87.808   1.9439   76.205   2.3125   83.005   5.7108   71.578   3.8861   91.044   3.1363   84.572   2.2975 6.472130 3.887786 
1 1 1   14   12   15 o  140.479   1.5763  197.485   3.1307  205.194   6.3345  189.951   6.1901  143.191   2.2119  137.768   2.2466 5.422913 3.152701 
1 1 1   14   12   16 o   92.922   1.4049   84.220   1.7501   98.270   4.5097   75.310   2.8600   99.084   2.2757   86.760   1.6482 12.32448 2.809889 
1 1 1   14   12   17 f  102.741   1.3079  103.669   1.8630   88.492   3.2348  124.281   4.3930   94.043   1.7199  111.438   1.9710 -17.39582 2.615887 
1 1 1   14   12   18 o  122.208   1.3996  146.230   2.3539  175.125   5.6955  125.875   4.0120  132.264   2.1531  112.152   1.7887 20.11129 2.799112 
1 1 1   14   12   19 o  110.847   1.5018  121.464   2.2968  111.311   3.9782  135.334   5.4344  105.451   1.8863  116.244   2.3375 -10.79253 3.003659 
1 1 1   14   12   20 o   82.971   2.3215   0.0000   0.0000  ?   ?    68.976   3.8523  ?   ?    82.971   2.3215      ?      ? 
1 1 1   14   12   21 o  128.696   1.5671  165.451   2.8379  156.359   5.2900  175.973   6.1225  124.908   2.1175  132.484   2.3106 -7.576019 3.134178 
1 1 1   14   12   22 o   72.513   1.3657   52.604   1.3784   53.573   3.0904   51.825   2.4883   73.099   2.1139   71.927   1.7297 1.171814 2.731385 
1 1 1   14   12   23 o  176.517   1.9475  313.436   4.8579  322.511   9.6184  304.177   9.8150  179.124   2.6849  173.911   2.8219 5.212570 3.895039 
1 1 1   14   12   24 o   41.327   1.3387   17.054   0.7733   13.314   1.4346   21.427   1.6773   36.429   1.9691   46.225   1.8143 -9.796463 2.677494 
1 1 1   14   12   25 o  148.257   1.7539  219.980   3.6474  237.011   8.0363  205.827   6.6785  153.432   2.6189  143.082   2.3338 10.35022 3.507864 
1 1 1   14   12   26 o   24.019   2.7743   6.7930   0.8204   10.380   1.5206   2.5897   1.7818   32.116   2.3674   15.922   5.0183 16.19368 5.548656 
1 1 1   14   12   27 o   89.150   1.4401   80.112   1.8086   88.108   3.6157   72.109   3.6188   93.637   1.9307   84.663   2.1372 8.973488 2.880154 
1 1 1   14   12   28 o   89.162   1.5328   79.976   1.9247   81.823   4.0919   78.336   3.6342   90.102   2.2707   88.222   2.0597 1.879593 3.065667 
1 1 1   14   12   29 o   58.616   1.4654   34.474   1.2084   37.583   2.6204   31.814   2.2426   61.040   2.1465   56.193   1.9954 4.847153 2.930713 
1 1 1   14   12   30 o   35.663   1.9394   13.001   0.9708   11.191   1.9415   14.810   1.9415   33.126   2.9304   38.200   2.5412 -5.073589 3.878831 
1 1 1   14   12   31 o   18.106   2.8725   3.5420   0.7206   4.4083   1.5237   2.7648   1.3670   20.266   3.8984   15.946   4.2200 4.320241 5.745064 
1 1 1   14   12   32 o   14.313   3.4485   2.0187   0.8694   2.8262   1.6681   1.1397   1.8155   16.076   4.8142   12.549   4.9389 3.527534 6.897003 
1 1 1   14   12   33 o   30.297   2.5094   9.6808   1.0568   10.632   1.9937   8.6077   2.2487   32.049   3.1105   28.546   3.9388 3.503094 5.018864 
1 1 1   14   12   34 o   25.184   2.6117   6.8032   0.8963   8.3466   1.8678   5.3791   1.7234   28.230   3.3082   22.139   4.0422 6.090673 5.223376 
1 1 1   14   12   35 o   46.589   1.9024   22.226   1.2292   20.503   2.1627   24.496   2.8477   44.664   2.4211   48.513   2.9350 -3.849648 3.804722 
1 1 1   14   12   36 o   24.945   2.8897   6.9640   0.9249   6.5188   2.2641   7.2714   1.5636   23.588   4.9563   26.302   2.9725 -2.713923 5.779343 
1 1 1   14   12   37 o   24.426   3.0330   6.7775   0.9771   6.7615   2.3286   6.7891   1.6835   23.727   5.0569   25.125   3.3502 -1.397684 6.065960 
1 1 1   14   12   38 o   24.677   3.0792   7.0057   1.0443   5.9750   2.0582   8.0671   2.1197   22.407   4.7388   26.947   3.9331 -4.539803 6.158325 
1 1 1   14   12   39 o   21.699   3.6234   5.9406   1.0930   6.5741   1.9845   5.1640   2.4330   23.651   4.3590   19.748   5.7893 3.902842 7.246837 
1 1 1   14   13    0 o  150.012   1.5861  225.083   3.3612  225.893   6.9151  224.317   6.5403  150.273   2.3008  149.751   2.1837 0.5227051 3.172143 
1 1 1   14   13    1 o  325.218   2.9368  1058.56   13.504  1094.58   27.424  1023.63   26.604  330.667   4.1467  319.769   4.1598 10.89706 5.873610 
1 1 1   14   13    2 o  253.202   2.2772  640.685   8.1442  607.070   15.689  676.973   16.936  246.307   3.1848  260.098   3.2557 -13.79083 4.554375 
1 1 1   14   13    3 o  329.539   2.9993  1086.17   13.965  1037.31   27.012  1138.45   28.911  321.880   4.1960  337.198   4.2869 -15.31854 5.998639 
1 1 1   14   13    4 o  195.672   1.8882  382.846   5.2207  392.681   10.767  373.589   10.135  198.108   2.7175  193.236   2.6223 4.872467 3.776459 
1 1 1   14   13    5 o  260.495   2.4205  678.992   8.9118  667.723   17.394  690.831   18.275  258.284   3.3672  262.707   3.4783 -4.422943 4.841089 
1 1 1   14   13    6 o  192.093   2.1046  368.062   5.6997  401.292   12.137  338.642   10.746  200.237   3.0308  183.949   2.9209 16.28801 4.209165 
1 1 1   14   13    7 o  200.082   2.0877  400.449   5.8800  396.383   11.105  405.024   12.497  199.013   2.7901  201.151   3.1063 -2.138016 4.175406 
1 1 1   14   13    8 o   71.274   1.1854   50.769   1.1938   48.679   2.3132   52.998   2.4668   69.759   1.6580   72.788   1.6945 -3.028580 2.370724 
1 1 1   14   13    9 o  325.413   2.9983  1059.69   13.772  1019.11   26.339  1104.15   28.864  318.912   4.1296  331.914   4.3482 -13.00162 5.996667 
1 1 1   14   13   10 o  116.191   1.3895  134.410   2.2608  127.202   4.1195  143.177   5.0104  112.760   1.8267  119.623   2.0943 -6.862915 2.778985 
1 1 1   14   13   11 o  249.672   2.3827  624.278   8.4056  621.560   16.392  627.139   17.252  249.123   3.2900  250.220   3.4474 -1.097015 4.765362 
1 1 1   14   13   12 o  131.022   1.5174  170.324   2.7830  154.266   5.0258  190.249   6.2362  124.166   2.0238  137.878   2.2615 -13.71196 3.034816 
1 1 1   14   13   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13   15 o  164.162   1.7712  270.202   4.1011  257.851   8.4019  281.979   8.0118  160.483   2.6177  167.840   2.3867 -7.357025 3.542422 
1 1 1   14   13   16 o   80.151   1.3243   63.655   1.4877   55.093   2.6972   74.186   3.3178   74.202   1.8175   86.101   1.9267 -11.89926 2.648645 
1 1 1   14   13   17 o  170.911   1.9099  291.188   4.5942  335.167   9.8611  252.825   8.6016  182.938   2.6952  158.884   2.7069 24.05382 3.819856 
1 1 1   14   13   18 o   60.763   1.2518   37.142   1.0628   45.165   2.1873   29.559   2.0675   67.182   1.6279   54.343   1.9022 12.83890 2.503664 
1 1 1   14   13   19 o   36.449   2.0226   13.296   1.0266   13.102   1.8555   13.535   2.2979   36.161   2.5656   36.736   3.1275 -0.5753021 4.045168 
1 1 1   14   13   20 o  162.293   3.1043   0.0000   0.0000  ?   ?   264.419   10.076  ?   ?   162.293   3.1043      ?      ? 
1 1 1   14   13   21 o  115.399   1.4307  133.173   2.3291  147.886   4.8814  119.746   4.4544  121.484   2.0091  109.314   2.0374 12.17038 2.861380 
1 1 1   14   13   22 f   21.966   2.3390   4.8407   0.7145   4.6940   1.2810   5.0258   1.6159   21.606   2.9646   22.326   3.6188 -0.7202702 4.678082 
1 1 1   14   13   23 o   24.178   2.4657   6.1730   0.7700   7.1363   1.3670   4.9306   1.7633   26.649   2.5649   21.708   4.2118 4.941479 4.931337 
1 1 1   14   13   24 o   64.165   1.3009   41.281   1.1800   39.478   2.3163   43.152   2.4054   62.737   1.8460   65.593   1.8336 -2.855766 2.601874 
1 1 1   14   13   25 o   66.116   1.4340   43.923   1.3313   44.243   2.4975   43.558   2.8508   66.393   1.8809   65.838   2.1650 0.5552826 2.867926 
1 1 1   14   13   26 o   95.054   1.3737   90.553   1.8431   98.368   3.8646   83.426   3.5236   98.965   1.9525   91.143   1.9330 7.821884 2.747493 
1 1 1   14   13   27 o   43.539   1.4931   19.097   0.9176   18.116   1.8586   20.054   1.8125   42.423   2.1905   44.655   2.0294 -2.232773 2.986125 
1 1 1   14   13   28 o   45.109   1.4629   20.576   0.9265   18.920   1.9231   22.115   1.7879   43.327   2.2193   46.890   1.9065 -3.563637 2.925710 
1 1 1   14   13   29 o   53.136   1.6154   28.403   1.1985   27.249   2.1688   29.829   2.6788   51.979   2.0863   54.293   2.4670 -2.314064 3.230868 
1 1 1   14   13   30 o   74.140   1.3413   55.420   1.4051   54.663   2.7341   56.221   2.8907   73.633   1.8566   74.648   1.9363 -1.014992 2.682516 
1 1 1   14   13   31 o   22.056   2.9819   5.2987   0.8829   5.9965   1.5944   4.4329   1.9784   24.119   3.3052   19.993   4.9642 4.126415 5.963849 
1 1 1   14   13   32 o   58.826   1.5853   35.007   1.3132   31.009   2.4576   39.595   2.8201   55.243   2.2243   62.409   2.2594 -7.165859 3.170562 
1 1 1   14   13   33 o   12.994   3.2353   1.5278   0.7907   0.4424   1.7756   2.3992   1.4254   11.182   4.6940   14.806   4.4536 -3.623631 6.470568 
1 1 1   14   13   34 o   24.024   3.3343   6.5502   1.1033   8.8443   2.2456   4.3346   2.1688   28.783   3.9009   19.265   5.4087 9.518639 6.668649 
1 1 1   14   13   35 o   56.516   1.7608   32.671   1.3902   30.539   2.5068   35.325   3.1212   54.581   2.2964   58.451   2.6699 -3.870090 3.521604 
1 1 1   14   13   36 o   24.529   2.5330   6.4668   0.8777   6.0488   1.7019   6.9120   1.8125   23.707   3.5893   25.350   3.5749 -1.642475 5.065914 
1 1 1   14   13   37 f   26.450   2.7932   7.7520   1.0426   7.1731   1.9845   8.3927   2.1965   25.446   3.8995   27.454   4.0002 -2.008457 5.586371 
1 1 1   14   13   38 o   24.191   3.1196   6.7238   1.0331   4.9490   1.8770   8.8965   2.2979   20.285   4.7125   28.098   4.0891 -7.813105 6.239256 
1 1 1   14   13   39 o   27.244   3.3930   10.531   1.1991   3.2502   2.8846   15.710   2.0521   15.980   6.2411   38.509   2.6644 -22.52935 6.786095 
1 1 1   14   14    0 o  328.988   2.9207  1082.50   13.577  1134.89   28.075  1033.43   26.290  336.685   4.1693  321.290   4.0913 15.39554 5.841432 
1 1 1   14   14    1 o  289.971   2.6733  834.024   10.851  749.070   19.578  939.653   24.343  273.571   3.5782  306.371   3.9727 -32.80029 5.346594 
1 1 1   14   14    2 o   71.870   1.0079   51.535   1.0212   45.628   1.9446   58.067   2.1504   67.544   1.4395   76.196   1.4111 -8.652435 2.015769 
1 1 1   14   14    3 o   54.439   1.0284   29.220   0.7773   33.592   1.8125   25.937   1.3609   57.953   1.5637   50.925   1.3362 7.028645 2.056856 
1 1 1   14   14    4 o  264.170   2.4678  695.278   9.1531  652.333   16.841  746.409   20.051  255.291   3.2983  273.050   3.6717 -17.75882 4.935595 
1 1 1   14   14    5 o  109.663   1.3538  120.362   2.0978  123.445   4.1411  117.197   4.2516  111.088   1.8639  108.238   1.9640 2.849930 2.707658 
1 1 1   14   14    6 o  140.343   1.5749  197.088   3.1243  198.476   6.1594  195.659   6.3406  140.846   2.1866  139.841   2.2671 1.005737 3.149710 
1 1 1   14   14    7 o  274.833   2.6097  754.544   10.104  719.271   18.994  794.631   21.587  268.005   3.5436  281.662   3.8321 -13.65668 5.219383 
1 1 1   14   14    8 o  172.324   1.8919  297.296   4.6087  288.371   9.2436  306.171   9.1914  169.741   2.7229  174.907   2.6275 -5.165253 3.783893 
1 1 1   14   14    9 o  185.441   1.9449  343.196   5.0806  364.268   10.875  324.719   9.5355  190.761   2.8504  180.120   2.6470 10.64032 3.889890 
1 1 1   14   14   10 f  205.621   1.9528  422.440   5.6654  402.834   10.783  444.146   11.938  200.609   2.6875  210.633   2.8338 -10.02409 3.905506 
1 1 1   14   14   11 o  290.875   2.5982  847.311   10.682  873.212   21.906  822.659   20.850  295.206   3.7104  286.544   3.6381 8.661499 5.196413 
1 1 1   14   14   12 f  159.590   2.3811   0.0000   0.0000  ?   ?   254.908   7.6001  ?   ?   159.590   2.3811      ?      ? 
1 1 1   14   14   13 o   68.547   1.7602   46.548   1.6751   61.925   3.7571   34.176   3.0228   78.661   2.3881   58.433   2.5866 20.22836 3.520468 
1 1 1   14   14   14 o  101.752   2.0926  103.910   2.9843  100.531   6.3928  106.869   5.5972  100.186   3.1905  103.318   2.7087 -3.132408 4.185240 
1 1 1   14   14   15 o  293.798   2.7968  865.646   11.608  864.755   23.860  866.491   22.604  293.628   4.0630  293.968   3.8446 -0.3404236 5.593645 
1 1 1   14   14   16 o  174.044   1.7972  302.561   4.4021  316.056   9.4525  290.798   8.2391  177.658   2.6603  170.431   2.4171 7.226196 3.594422 
1 1 1   14   14   17 o   54.029   1.1942   29.166   0.9101   32.563   1.8985   26.038   1.7480   57.047   1.6640   51.011   1.7133 6.035545 2.388373 
1 1 1   14   14   18 o   82.277   1.1930   67.744   1.3865   72.785   2.8262   62.890   2.7218   85.283   1.6570   79.272   1.7167 6.010796 2.385963 
1 1 1   14   14   19 o   79.340   1.6048   63.037   1.7921   72.766   3.7294   54.036   3.4499   85.237   2.1877   73.443   2.3487 11.79328 3.209691 
1 1 1   14   14   20 o   59.794   1.2807   35.585   1.0706   38.345   2.3962   33.356   1.9354   61.871   1.9364   57.718   1.6766 4.152943 2.561366 
1 1 1   14   14   21 o  201.482   2.1026  407.600   5.9847  398.088   11.588  417.761   12.377  199.072   2.9104  203.892   3.0352 -4.819489 4.205101 
1 1 1   14   14   22 o   86.276   1.2837   74.450   1.5627   82.222   3.2747   67.357   2.9891   90.575   1.8078   81.978   1.8231 8.597191 2.567425 
1 1 1   14   14   23 o   69.680   1.2749   48.737   1.2485   47.687   2.6481   49.674   2.3624   68.956   1.9201   70.403   1.6778 -1.446274 2.549831 
1 1 1   14   14   24 o   80.313   1.2935   64.497   1.4640   60.414   2.7525   69.135   3.1273   77.614   1.7732   83.012   1.8836 -5.398041 2.586955 
1 1 1   14   14   25 o   71.741   1.2986   51.647   1.3093   60.740   2.7371   43.309   2.5098   77.803   1.7590   65.678   1.9107 12.12543 2.597100 
1 1 1   14   14   26 o   85.270   1.3527   72.993   1.6024   73.307   3.6004   72.742   2.8877   85.396   2.1081   85.144   1.6958 0.2514191 2.705452 
1 1 1   14   14   27 o   98.619   1.4785   97.745   2.0554  100.387   4.3438   95.373   3.9014   99.857   2.1750   97.381   2.0032 2.475899 2.956933 
1 1 1   14   14   28 o   96.707   1.5135   94.361   2.0656   97.622   4.0397   90.950   4.2271   98.449   2.0517   94.965   2.2256 3.484123 3.026973 
1 1 1   14   14   29 o   76.796   1.4871   59.278   1.6091   66.149   3.4406   53.241   3.0228   80.952   2.1251   72.640   2.0807 8.312889 2.974126 
1 1 1   14   14   30 o   31.324   2.8964   10.832   1.1434   15.765   2.3101   5.9965   2.2641   39.281   2.9406   23.367   4.9910 15.91368 5.792810 
1 1 1   14   14   31 f   53.392   1.6441   28.953   1.2411   28.133   2.4760   29.777   2.4883   52.624   2.3526   54.159   2.2972 -1.535007 3.288126 
1 1 1   14   14   32 o   12.738   3.4864   1.1177   0.9019   2.2426   2.0613   0.2427   1.6036   15.022   5.3862   10.455   4.4281 4.567325 6.972746 
1 1 1   14   14   33 o   12.778   3.6171   1.1447   0.9936   1.3640   1.9569   0.9185   2.0183   13.093   5.1350   12.463   5.0956 0.6295977 7.234155 
1 1 1   14   14   34 o   25.033   3.0642   6.8700   1.0554   5.7539   1.9937   8.1254   2.2426   22.601   4.5705   27.465   4.0826 -4.863792 6.128411 
1 1 1   14   14   35 o   23.888   3.0146   6.2677   0.9874   7.9288   2.1473   4.8538   1.8278   27.119   3.9591   20.657   4.5471 6.462416 6.029157 
1 1 1   14   14   36 o   27.920   3.0255   8.6640   1.1915   9.0501   2.3409   8.2637   2.4269   28.679   4.0811   27.160   4.4677 1.518942 6.051053 
1 1 1   14   14   37 f   30.723   2.9113   10.528   1.2572   9.4648   2.3163   11.790   2.7494   29.153   3.9727   32.294   4.2569 -3.141573 5.822648 
1 1 1   14   14   38 o   10.929   3.0765   0.8660   0.7271   0.1290   1.3455   1.7326   1.5821   9.1538   3.9705   12.704   4.7005 -3.550272 6.153019 
1 1 1   14   14   39 o   34.776   3.7364   14.348   1.4989   17.375   4.5711   12.872   2.2303   35.220   6.7300   34.332   3.2480 0.8878708 7.472809 
1 1 1   14   15    0 o  290.219   2.6678  842.947   10.939  852.433   22.515  833.983   21.277  291.799   3.8579  288.638   3.6857 3.160919 5.335517 
1 1 1   14   15    1 o  243.613   2.3341  594.229   8.0333  583.600   16.386  604.452   15.759  241.469   3.3930  245.757   3.2063 -4.288010 4.668267 
1 1 1   14   15    2 o  146.888   1.5659  215.110   3.2429  235.908   6.9028  196.682   6.1163  153.561   2.2476  140.215   2.1811 13.34520 3.131865 
1 1 1   14   15    3 o  164.126   1.7015  268.455   3.9321  249.652   7.3421  290.138   8.4664  157.966   2.3239  170.287   2.4859 -12.32162 3.403021 
1 1 1   14   15    4 o   51.162   1.0350   26.131   0.7413   26.776   1.6282   25.593   1.3609   51.739   1.5734   50.585   1.3452 1.153957 2.070065 
1 1 1   14   15    5 o  129.325   1.4896  166.948   2.7185  178.520   5.7293  156.500   5.1732  133.579   2.1445  125.072   2.0681 8.507256 2.979277 
1 1 1   14   15    6 o  138.994   1.6015  191.923   3.1278  167.218   5.7600  221.279   6.8444  129.277   2.2278  148.711   2.3013 -19.43356 3.202924 
1 1 1   14   15    7 o  174.667   1.8191  305.083   4.4901  289.496   8.7368  321.564   9.2375  170.080   2.5684  179.253   2.5767 -9.172424 3.638132 
1 1 1   14   15    8 o  169.027   1.7985  281.357   4.2062  325.260   9.9379  249.139   7.2929  180.265   2.7565  157.789   2.3110 22.47559 3.597050 
1 1 1   14   15    9 o  110.976   1.3121  121.871   2.0391  103.704   3.6833  144.402   4.5681  101.813   1.8089  120.139   1.9012 -18.32538 2.624197 
1 1 1   14   15   10 o   38.140   1.3089   14.225   0.6912   18.804   1.6282   10.847   1.2012   43.352   1.8778   32.927   1.8239 10.42502 2.617820 
1 1 1   14   15   11 o   37.564   1.2771   14.653   0.6429   10.479   1.3793   18.297   1.2042   32.360   2.1313   42.768   1.4078 -10.40882 2.554261 
1 1 1   14   15   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   15   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   15   14 o   13.567   2.7960   1.7967   0.5675   2.6604   1.3425   1.1643   0.9830   15.990   4.1591   11.145   3.7379 4.845301 5.591961 
1 1 1   14   15   15 o  120.679   1.9321   0.0000   0.0000  ?   ?   145.736   4.6633  ?   ?   120.679   1.9321      ?      ? 
1 1 1   14   15   16 o  142.745   1.6859  203.799   3.4004  193.241   6.5925  215.046   7.0226  138.931   2.3726  146.559   2.3958 -7.627304 3.371810 
1 1 1   14   15   17 o   26.622   1.9989   7.1479   0.7237   6.8045   1.6957   7.4035   1.2626   26.052   3.2545   27.192   2.3217 -1.139673 3.997761 
1 1 1   14   15   18 o   58.750   1.2928   34.207   1.0644   39.933   2.3747   29.556   1.9292   63.160   1.8799   54.340   1.7751 8.819832 2.585525 
1 1 1   14   15   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   15   20 o  100.890   1.3932  101.918   1.9864   96.292   3.8769  107.830   4.0735   98.035   1.9773  103.744   1.9632 -5.708923 2.786375 
1 1 1   14   15   21 o   48.018   1.2896   22.996   0.8629   24.164   1.9446   22.063   1.5514   49.102   1.9802   46.934   1.6527 2.167309 2.579221 
1 1 1   14   15   22 o  102.582   1.4986  105.652   2.1551  106.697   4.0182  104.445   4.6479  103.154   1.9477  102.009   2.2782 1.145065 2.997249 
1 1 1   14   15   23 o   89.562   1.3476   80.123   1.7005   72.585   3.1887   88.735   3.6434   85.072   1.8741   94.052   1.9369 -8.979576 2.695181 
1 1 1   14   15   24 o   58.416   1.3813   34.292   1.1329   33.632   2.4177   34.873   2.1320   57.871   2.0888   58.960   1.8080 -1.089222 2.762600 
1 1 1   14   15   25 o   52.789   1.2476   27.940   0.9306   29.224   1.9231   26.736   1.8033   53.962   1.7819   51.617   1.7468 2.344810 2.495258 
1 1 1   14   15   26 o   90.483   1.4239   82.622   1.8027   86.667   3.3884   78.023   3.8523   92.901   1.8237   88.065   2.1872 4.835434 2.847726 
1 1 1   14   15   27 o   38.894   1.6803   15.237   0.9040   20.453   1.9692   10.810   1.6712   45.067   2.1847   32.722   2.5536 12.34490 3.360631 
1 1 1   14   15   28 o   30.457   2.3894   9.5067   1.0229   8.4173   2.0613   10.580   2.0306   28.677   3.5940   32.237   3.1495 -3.559813 4.778735 
1 1 1   14   15   29 o   11.687   3.4226   0.5037   0.9269   0.3164   1.9354   0.6758   1.7787   11.599   4.8864   11.774   4.7937 -0.1754265 6.845139 
1 1 1   14   15   30 o   13.973   3.3367   1.9731   0.7831   2.0890   1.5974   1.8616   1.5360   14.282   4.7649   13.664   4.6724 0.6177073 6.673475 
1 1 1   14   15   31 o   11.949   3.4353   0.6443   0.9359   1.3793   1.7142  -0.2396   2.0613   12.839   4.8612   11.060   4.8554 1.779433 6.870682 
1 1 1   14   15   32 o   37.057   1.9668   13.637   0.9572   12.055   1.5206   16.325   2.5835   34.431   2.2083   39.683   3.2552 -5.252766 3.933548 
1 1 1   14   15   33 o   39.840   1.8198   16.131   1.0126   12.730   1.8340   20.324   2.2610   35.188   2.6059   44.492   2.5409 -9.303444 3.639659 
1 1 1   14   15   34 o   30.610   2.0741   9.7564   0.8977   10.064   1.8155   9.4556   1.7756   31.093   2.9196   30.127   2.9468 0.9653969 4.148223 
1 1 1   14   15   35 o   47.878   1.9493   23.792   1.3003   23.267   2.3531   24.441   2.9061   47.467   2.4787   48.288   3.0091 -0.8216209 3.898582 
1 1 1   14   15   36 o   11.321   3.6335  -0.2591   1.1011   0.2243   1.6067  -1.3117   3.4990   10.146   4.3690   12.496   5.8070 -2.349602 7.266956 
1 1 1   14   15   37 o   16.992   3.5217   3.4977   0.9010   3.5666   1.7572   3.4253   1.8493   17.197   4.8814   16.787   5.0775 0.4097061 7.043351 
1 1 1   14   15   38 o   16.231   3.5986   3.2109   1.0133   1.5606   2.3132   4.4974   1.8033   13.213   5.4375   19.248   4.7152 -6.034364 7.197189 
1 1 1   14   15   39 o   28.460   3.8937   10.449   1.5045   10.835   3.1857   10.104   2.8508   28.665   5.7595   28.255   5.2413 0.4091873 7.787328 
1 1 1   14   16    0 o  174.149   1.8169  303.468   4.4740  304.576   8.8719  302.340   9.0255  174.471   2.5425  173.827   2.5961 0.6438751 3.633772 
1 1 1   14   16    1 o  161.889   1.7438  261.549   3.9755  274.965   8.5125  249.793   7.4588  165.770   2.5676  158.008   2.3603 7.762405 3.487583 
1 1 1   14   16    2 f  193.610   1.9404  375.055   5.3120  366.477   10.479  383.874   10.774  191.366   2.7378  195.855   2.7504 -4.488785 3.880764 
1 1 1   14   16    3 o  233.032   2.3104  542.629   7.5779  526.285   14.220  561.276   16.223  229.296   3.1009  236.769   3.4260 -7.473846 4.620878 
1 1 1   14   16    4 o  208.055   2.0715  430.431   6.0446  395.676   11.028  472.581   13.375  198.833   2.7733  217.278   3.0780 -18.44440 4.143073 
1 1 1   14   16    5 o  132.488   1.5397  175.549   2.8793  173.614   5.5388  177.644   5.9965  131.730   2.1023  133.245   2.2502 -1.515457 3.079475 
1 1 1   14   16    6 o  114.362   1.3126  130.519   2.1182  142.028   4.4605  120.112   4.0335  119.151   1.8718  109.574   1.8406 9.577003 2.625126 
1 1 1   14   16    7 o  173.388   1.7970  300.382   4.3977  314.806   9.2314  287.259   8.3988  177.353   2.6025  169.423   2.4787 7.930496 3.594016 
1 1 1   14   16    8 o   80.151   1.1732   64.155   1.3277   68.450   2.7740   60.211   2.5467   82.719   1.6768   77.582   1.6413 5.137253 2.346350 
1 1 1   14   16    9 o  146.112   2.1729   0.0000   0.0000  ?   ?   213.630   6.3498  ?   ?   146.112   2.1729      ?      ? 
1 1 1   14   16   10 o  211.294   2.0533  445.635   6.1040  470.461   13.164  424.169   11.382  216.752   3.0365  205.836   2.7648 10.91577 4.106635 
1 1 1   14   16   11 o   47.193   2.1904   0.0000   0.0000  ?   ?    22.287   2.0675  ?   ?    47.193   2.1904      ?      ? 
1 1 1   14   16   12 o  198.050   3.0658  392.758   12.144  392.758   12.144  ?   ?   198.050   3.0658  ?   ?       ?      ? 
1 1 1   14   16   13 o  142.710   1.6950  203.860   3.4207  201.072   6.8475  206.644   6.8352  141.734   2.4156  143.686   2.3785 -1.952667 3.390060 
1 1 1   14   16   14 o  201.125   2.0550  404.915   5.8412  382.964   11.412  427.929   11.965  195.543   2.9181  206.707   2.8943 -11.16367 4.110059 
1 1 1   14   16   15 o  251.519   3.4327   0.0000   0.0000  ?   ?   634.070   17.268  ?   ?   251.519   3.4327      ?      ? 
1 1 1   14   16   16 o  138.445   2.1635   0.0000   0.0000  ?   ?   191.868   5.9904  ?   ?   138.445   2.1635      ?      ? 
1 1 1   14   16   17 o   62.590   1.2319   38.622   1.0702   44.688   2.5006   34.084   1.8708   66.818   1.8712   58.362   1.6028 8.456894 2.463811 
1 1 1   14   16   18 o   86.352   1.4942   74.716   1.8231   72.005   3.6741   77.387   3.6188   84.793   2.1665   87.911   2.0582 -3.118240 2.988326 
1 1 1   14   16   19 o  106.726   1.3652  113.978   2.0577  123.596   4.2516  104.958   3.9875  111.087   1.9137  102.366   1.9476 8.720680 2.730467 
1 1 1   14   16   20 o   9.3665   2.7886   0.0434   0.6158  -0.3410   1.0721   0.5622   1.4469   7.8617   3.4729   10.871   4.3640 -3.009592 5.577238 
1 1 1   14   16   21 o   97.244   1.2868   94.634   1.7623   92.335   3.3239   97.229   3.7509   95.998   1.7312   98.489   1.9042 -2.491104 2.573562 
1 1 1   14   16   22 f   49.594   1.4369   24.545   1.0006   26.533   2.1934   22.877   1.8401   51.424   2.1327   47.765   1.9262 3.659019 2.873809 
1 1 1   14   16   23 o   61.494   1.2595   37.926   1.0952   38.560   2.1842   37.288   2.1965   62.012   1.7611   60.977   1.8011 1.035057 2.519014 
1 1 1   14   16   24 o   19.793   2.8223   4.0065   0.7463   3.0812   1.2780   5.3053   1.7940   17.093   3.8333   22.493   4.1434 -5.400080 5.644676 
1 1 1   14   16   25 o   66.344   1.4554   43.393   1.3272   50.522   3.2072   38.360   2.2641   70.872   2.2627   61.817   1.8313 9.054661 2.910863 
1 1 1   14   16   26 o   80.351   1.3279   64.889   1.5083   66.340   2.9921   63.415   3.0413   81.264   1.8410   79.437   1.9143 1.826096 2.655875 
1 1 1   14   16   27 o   79.136   1.4097   62.967   1.5751   61.698   3.0321   64.340   3.2778   78.321   1.9357   79.952   2.0499 -1.631187 2.819366 
1 1 1   14   16   28 f   65.425   1.4684   43.211   1.3367   55.419   2.8477   32.413   2.5190   74.184   1.9194   56.666   2.2227 17.51790 2.936735 
1 1 1   14   16   29 o   47.484   1.3853   22.793   0.9274   24.143   1.8217   21.393   1.8893   48.939   1.8612   46.029   2.0523 2.910400 2.770519 
1 1 1   14   16   30 o   16.381   3.3418   2.8859   0.7925   2.7371   1.3363   3.1027   1.9476   15.872   4.1594   16.889   5.2316 -1.016114 6.683545 
1 1 1   14   16   31 o   55.290   1.7212   31.119   1.3437   33.856   2.7648   28.530   2.6143   57.670   2.3971   52.910   2.4705 4.759869 3.442303 
1 1 1   14   16   32 o   22.049   3.0036   5.2744   0.8973   5.1272   2.0275   5.3914   1.6097   21.386   4.8508   22.713   3.5437 -1.326303 6.007301 
1 1 1   14   16   33 o   20.991   3.2067   5.0932   0.9290   3.3731   2.1166   6.4389   1.6558   17.192   5.4751   24.790   3.3397 -7.597048 6.413309 
1 1 1   14   16   34 o   17.560   3.6888   3.5592   1.0036   2.6511   1.9814   4.4913   2.0337   15.489   5.3068   19.631   5.1251 -4.142028 7.377555 
1 1 1   14   16   35 o   20.668   3.5677   5.0628   1.0444   6.1010   2.1043   4.0397   2.0736   22.977   4.7411   18.359   5.3326 4.617556 7.135437 
1 1 1   14   16   36 o   26.621   3.1508   8.4445   1.0662   5.8184   2.4023   10.540   1.9169   21.698   5.5207   31.544   3.0385 -9.845110 6.301659 
1 1 1   14   16   37 o   32.944   2.5146   11.742   1.1610   14.291   2.4945   9.5232   2.1719   36.367   3.4296   29.522   3.6784 6.844885 5.029205 
1 1 1   14   16   38 o   17.908   3.6402   3.9894   0.9817   2.9706   1.8309   5.1671   2.1166   15.531   5.1012   20.285   5.1945 -4.754482 7.280460 
1 1 1   14   17    0 o  154.162   1.7460  237.897   3.8047  246.291   7.5971  229.475   7.6216  156.889   2.4212  151.435   2.5165 5.454361 3.492080 
1 1 1   14   17    1 o  181.359   1.9319  329.203   4.9541  332.430   9.8396  325.930   9.9778  182.256   2.6994  180.462   2.7645 1.794128 3.863843 
1 1 1   14   17    2 o  117.886   1.4270  138.434   2.3696  123.374   4.4452  155.627   5.0749  111.050   2.0014  124.723   2.0345 -13.67276 2.853925 
1 1 1   14   17    3 o  230.112   2.2721  527.146   7.3434  486.429   13.501  575.702   16.100  220.436   3.0624  239.787   3.3572 -19.35097 4.544163 
1 1 1   14   17    4 o   95.709   1.2676   91.615   1.7143   97.453   3.4959   85.997   3.3638   98.701   1.7710   92.717   1.8140 5.983185 2.535167 
1 1 1   14   17    5 o   58.016   1.1044   33.496   0.9014   36.839   1.9569   30.640   1.6712   60.686   1.6123   55.346   1.5097 5.340080 2.208798 
1 1 1   14   17    6 o  260.879   2.4388  681.228   8.9927  661.782   17.535  701.700   18.460  257.064   3.4106  264.695   3.4870 -7.630585 4.877632 
1 1 1   14   17    7 o  251.455   2.4773  632.417   8.7981  673.652   18.303  594.247   16.942  259.334   3.5288  243.577   3.4778 15.75749 4.954551 
1 1 1   14   17    8 f  202.624   2.0251  407.442   5.7255  449.587   12.988  374.219   10.239  211.895   3.0648  193.352   2.6477 18.54288 4.050147 
1 1 1   14   17    9 o  138.540   1.4877  191.856   2.9085  173.036   5.6156  212.075   6.0334  131.499   2.1352  145.582   2.0722 -14.08286 2.975417 
1 1 1   14   17   10 o  129.156   1.4672  165.992   2.6658  184.833   5.7907  149.920   4.9398  135.907   2.1304  122.404   2.0178 13.50269 2.934307 
1 1 1   14   17   11 o  103.029   2.8371   0.0000   0.0000  ?   ?   106.270   5.8460  ?   ?   103.029   2.8371      ?      ? 
1 1 1   14   17   12 o  238.745   4.6290   0.0000   0.0000  ?   ?   571.831   22.103  ?   ?   238.745   4.6290      ?      ? 
1 1 1   14   17   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   17   14 o  137.316   1.6837  188.737   3.2681  187.518   6.4082  190.006   6.6693  136.866   2.3410  137.766   2.4205 -0.9001312 3.367402 
1 1 1   14   17   15 o  112.941   1.4468  127.610   2.3091  125.273   4.4913  130.084   4.7524  111.879   2.0072  114.003   2.0843 -2.124268 2.893649 
1 1 1   14   17   16 o   90.717   1.3413   82.302   1.7195   79.175   3.3393   85.623   3.5451   88.942   1.8772   92.491   1.9164 -3.549255 2.682661 
1 1 1   14   17   17 o   76.066   1.1933   57.980   1.2768   59.161   2.4269   56.669   2.6941   76.888   1.5782   75.244   1.7903 1.644089 2.386566 
1 1 1   14   17   18 o   68.602   2.2144   0.0000   0.0000  ?   ?    47.146   3.0382  ?   ?    68.602   2.2144      ?      ? 
1 1 1   14   17   19 o   33.756   1.5372   11.505   0.7249   13.698   1.4623   9.3481   1.4377   36.977   1.9773   30.535   2.3542 6.442064 3.074413 
1 1 1   14   17   20 o   51.507   1.3372   26.714   0.9673   29.460   1.8954   23.851   1.9753   54.232   1.7475   48.782   2.0246 5.449505 2.674486 
1 1 1   14   17   21 o  102.024   1.3984  103.978   2.0095  112.509   4.3162   96.547   3.7601  105.916   2.0375   98.132   1.9159 7.784134 2.796791 
1 1 1   14   17   22 o   97.352   1.3114   95.248   1.7994  104.024   3.5942   86.449   3.6035  101.866   1.7642   92.839   1.9407 9.027107 2.622732 
1 1 1   14   17   23 o  114.572   1.5846  131.969   2.5593  129.884   5.3361  133.890   4.9183  113.676   2.3470  115.468   2.1297 -1.791580 3.169267 
1 1 1   14   17   24 f   37.968   1.5345   14.396   0.8177   13.160   1.4961   15.885   1.8033   36.192   2.0668   39.744   2.2686 -3.551601 3.068931 
1 1 1   14   17   25 o   75.557   1.2461   57.297   1.3307   60.144   2.6941   54.519   2.6296   77.415   1.7401   73.699   1.7840 3.715569 2.492113 
1 1 1   14   17   26 o   27.013   2.5896   8.0935   0.8632   4.2639   1.7818   11.692   1.6742   19.977   4.5584   34.048   2.4586 -14.07111 5.179210 
1 1 1   14   17   27 o   21.314   2.8503   4.7521   0.8322   2.9798   1.5299   6.8659   1.8248   16.693   4.4855   25.935   3.5179 -9.242241 5.700506 
1 1 1   14   17   28 o   48.744   1.7570   23.995   1.2056   22.982   2.2579   25.157   2.5866   47.670   2.3683   49.818   2.5961 -2.148502 3.514018 
1 1 1   14   17   29 f   26.700   2.6456   7.4255   0.9502   10.147   2.0951   5.1671   1.7388   31.434   3.3326   21.967   4.1099 9.466785 5.291283 
1 1 1   14   17   30 o   13.872   3.3776   1.8799   0.7922   1.5237   1.9999   2.1135   1.3117   13.655   5.2270   14.089   4.2792 -0.4341078 6.755253 
1 1 1   14   17   31 o   17.748   3.1995   3.3790   0.9654   5.5634   1.6865   0.4547   2.2579   23.090   3.6521   12.406   5.2545 10.68389 6.399056 
1 1 1   14   17   32 o   28.836   2.2611   8.5637   0.9151   7.3574   1.6742   10.018   2.0183   26.633   3.1432   31.038   3.2513 -4.405249 4.522239 
1 1 1   14   17   33 o   46.863   1.8208   22.458   1.1722   21.541   2.0367   23.700   2.7617   45.916   2.2179   47.810   2.8882 -1.894161 3.641562 
1 1 1   14   17   34 o   24.843   3.0066   6.8983   1.0053   8.8074   2.0122   4.9920   2.0091   28.858   3.4863   20.828   4.8995 8.030014 6.013242 
1 1 1   14   17   35 o   51.345   1.6786   27.128   1.2141   30.778   2.5897   23.906   2.2856   54.585   2.3722   48.104   2.3756 6.480389 3.357204 
1 1 1   14   17   36 o   8.7669   3.0692  -2.0484   0.9090  -1.4930   1.2349  -3.5973   3.4437   6.7300   3.2241   10.804   5.2234 -4.073920 6.138353 
1 1 1   14   17   37 o   33.798   2.4987   12.729   1.1425   15.111   2.1350   9.9871   2.4576   37.788   2.8250   29.808   4.1224 7.980343 4.997493 
1 1 1   14   17   38 o   16.676   4.2002   3.2211   1.4686   5.2961   2.4330   0.0614   3.7048   20.010   5.7647   13.343   6.1103 6.667424 8.400454 
1 1 1   14   18    0 o  171.745   1.9969  294.120   4.8323  271.651   9.0624  319.789   10.353  164.748   2.7504  178.742   2.8960 -13.99396 3.993893 
1 1 1   14   18    1 o  175.849   2.0512  306.027   5.0030  340.663   11.631  279.880   8.7798  184.467   3.1525  167.231   2.6250 17.23569 4.102322 
1 1 1   14   18    2 o  168.762   2.0845  285.356   4.9682  268.609   9.9471  302.066   9.9256  163.806   3.0363  173.719   2.8568 -9.912872 4.168954 
1 1 1   14   18    3 o  193.940   2.0252  376.362   5.5460  344.869   10.816  409.500   11.382  185.613   2.9137  202.266   2.8136 -16.65324 4.050414 
1 1 1   14   18    4 o  316.456   2.9078  1003.42   13.012  1017.85   26.293  989.284   25.762  318.705   4.1250  314.206   4.0995 4.499664 5.815638 
1 1 1   14   18    5 o  139.107   1.5189  193.289   2.9824  203.206   6.2607  184.268   5.6955  142.507   2.1966  135.707   2.0984 6.799545 3.037886 
1 1 1   14   18    6 o  232.148   2.2084  538.932   7.2379  560.692   15.130  518.974   13.876  236.627   3.1969  227.668   3.0475 8.958908 4.416717 
1 1 1   14   18    7 o  100.546   1.2944   96.901   1.7568  128.145   4.5619   77.334   2.8570  113.169   2.0155   87.924   1.6247 25.24522 2.588816 
1 1 1   14   18    8 o   68.983   1.1153   47.379   1.0832   43.162   2.0183   52.264   2.3378   65.686   1.5363   72.280   1.6172 -6.593803 2.230600 
1 1 1   14   18    9 o  124.917   1.4904  156.381   2.6225  151.225   5.4589  161.148   5.0473  122.928   2.2204  126.906   1.9886 -3.978180 2.980703 
1 1 1   14   18   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   18   11 o  201.252   4.0214   0.0000   0.0000  ?   ?   405.980   16.186  ?   ?   201.252   4.0214      ?      ? 
1 1 1   14   18   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   18   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   18   14 o   49.343   1.3185   24.357   0.9080   24.438   2.0060   24.290   1.6589   49.414   2.0298   49.271   1.6834 0.1430511 2.637025 
1 1 1   14   18   15 o  104.507   2.3031   0.0000   0.0000  ?   ?   109.348   4.8138  ?   ?   104.507   2.3031      ?      ? 
1 1 1   14   18   16 o  144.411   2.2570   0.0000   0.0000  ?   ?   208.828   6.5188  ?   ?   144.411   2.2570      ?      ? 
1 1 1   14   18   17 o   40.930   2.0580   17.019   1.1688   13.449   2.3624   20.515   2.3132   36.613   3.2261   45.247   2.5562 -8.633572 4.116091 
1 1 1   14   18   18 f  132.599   1.5870  176.199   2.9760  177.583   5.9720  174.824   5.9320  133.118   2.2431  132.080   2.2456 1.038330 3.174008 
1 1 1   14   18   19 o   31.736   1.7019   10.022   0.7525   12.958   1.6650   7.6001   1.3732   35.948   2.3159   27.525   2.4945 8.422979 3.403773 
1 1 1   14   18   20 f   48.411   1.4601   23.897   0.9746   19.624   2.0644   27.719   1.8463   44.224   2.3340   52.598   1.7551 -8.374176 2.920264 
1 1 1   14   18   21 o   38.861   1.6479   15.111   0.9027   14.027   1.6988   16.340   1.9261   37.382   2.2722   40.339   2.3874 -2.957024 3.295877 
1 1 1   14   18   22 o   38.044   1.6607   14.591   0.8879   13.664   1.8493   15.446   1.7080   36.866   2.5082   39.222   2.1774 -2.355930 3.321491 
1 1 1   14   18   23 o  119.619   1.5820  143.679   2.6707  140.710   5.1210  146.915   5.5818  118.348   2.1636  120.890   2.3086 -2.542870 3.163971 
1 1 1   14   18   24 f  121.817   1.6697  149.321   2.8748  150.107   5.8767  148.568   5.6279  122.116   2.4062  121.518   2.3157 0.5982208 3.339494 
1 1 1   14   18   25 o   14.314   3.0011   1.1163   0.8664  -1.8248   1.6159   4.5158   1.8678   8.0505   3.7979   20.577   4.6478 -12.52695 6.002173 
1 1 1   14   18   26 o   52.611   1.3493   27.793   1.0015   30.858   2.0828   24.954   1.9292   55.406   1.8796   49.816   1.9363 5.589733 2.698583 
1 1 1   14   18   27 o   48.030   1.4785   23.234   0.9977   27.485   2.0951   19.369   1.9046   52.236   2.0054   43.823   2.1731 8.413242 2.957031 
1 1 1   14   18   28 o   47.057   1.7647   22.870   1.1424   27.694   2.2149   17.732   2.3593   52.369   2.1147   41.745   2.8258 10.62395 3.529488 
1 1 1   14   18   29 o   48.813   1.4692   23.669   0.9913   20.675   1.7111   27.792   2.3562   45.257   1.8905   52.370   2.2496 -7.113659 2.938440 
1 1 1   14   18   30 o   15.376   3.5459   2.4843   0.8775   2.5467   1.5452   2.4023   2.0306   15.359   4.6404   15.394   5.3629 -0.3568935E-01 7.091787 
1 1 1   14   18   31 o   44.533   1.7756   20.219   1.1145   21.059   2.3654   19.470   2.1074   45.370   2.6068   43.696   2.4114 1.673336 3.551119 
1 1 1   14   18   32 o   33.623   2.0610   11.600   0.9600   12.478   2.2180   10.930   1.6927   34.621   3.2032   32.624   2.5942 1.996738 4.121950 
1 1 1   14   18   33 o   43.433   1.7823   19.505   1.0777   18.530   2.3501   20.330   1.9907   42.292   2.7784   44.574   2.2330 -2.281853 3.564503 
1 1 1   14   18   34 o   34.129   2.3621   12.282   1.1225   12.153   2.0367   12.442   2.5006   34.110   2.9855   34.149   3.6614 -0.3823471E-01 4.724288 
1 1 1   14   18   35 o   14.256   3.7969   1.8655   1.0967   3.4652   2.3163   0.4270   2.0828   16.960   5.7377   11.552   4.9744 5.407518 7.593802 
1 1 1   14   18   36 o   33.038   2.5929   11.937   1.1948   12.392   2.6604   11.566   2.1688   33.339   3.9899   32.737   3.3125 0.6021271 5.185748 
1 1 1   14   18   37 f   24.953   3.3491   7.5963   1.1184   9.2774   2.0767   5.6340   2.4238   29.051   3.5742   20.856   5.6648 8.194429 6.698186 
1 1 1   14   18   38 o   13.276   4.0236   1.0368   1.4017   2.2333   2.2917  -0.8479   3.6096   14.102   5.5492   12.450   5.8277 1.651149 8.047107 
1 1 1   14   19    0 o  139.809   1.5896  195.579   3.0727  195.634   7.0042  195.536   5.4743  139.817   2.5048  139.802   1.9579 0.1475525E-01 3.179167 
1 1 1   14   19    1 o  144.895   1.6414  209.035   3.3077  219.943   7.5110  200.451   5.9105  148.247   2.5333  141.543   2.0879 6.703735 3.282802 
1 1 1   14   19    2 o  228.480   2.2397  522.790   7.2345  506.308   14.454  539.308   14.484  224.869   3.2138  232.090   3.1204 -7.220932 4.479482 
1 1 1   14   19    3 o   69.088   1.1645   47.835   1.1175   35.285   2.1012   62.091   2.3869   59.389   1.7690   78.786   1.5148 -19.39716 2.328990 
1 1 1   14   19    4 o  143.526   1.6455  205.405   3.2779  212.708   7.4619  199.683   5.8460  145.782   2.5593  141.269   2.0691 4.512863 3.291046 
1 1 1   14   19    5 o  113.758   1.4000  129.499   2.2515  127.958   4.5496  131.008   4.4575  113.087   2.0116  114.429   1.9477 -1.342041 2.799982 
1 1 1   14   19    6 o  165.173   1.7726  273.252   4.1293  268.554   8.5739  277.616   7.9657  163.796   2.6173  166.550   2.3914 -2.754181 3.545245 
1 1 1   14   19    7 f  286.701   2.6895  822.711   10.889  789.473   20.930  858.758   22.699  280.685   3.7283  292.718   3.8773 -12.03308 5.378989 
1 1 1   14   19    8 o  106.566   1.3629  111.369   2.0049  132.511   4.7985   96.197   3.4437  115.076   2.0849   98.057   1.7560 17.01853 2.725860 
1 1 1   14   19    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19   11 o   12.237   2.6692   1.3664   0.5618   0.3502   1.1551   2.3286   1.0936   9.5293   3.8686   14.946   3.6786 -5.416375 5.338371 
1 1 1   14   19   12 o   16.811   2.4919   2.9321   0.5834   2.2088   1.1950   3.6219   1.1397   14.606   3.9822   19.016   2.9968 -4.409384 4.983871 
1 1 1   14   19   13 o  152.860   2.5633   0.0000   0.0000  ?   ?   233.960   7.8367  ?   ?   152.860   2.5633      ?      ? 
1 1 1   14   19   14 o   68.287   1.4773   46.440   1.4175   50.362   3.0966   43.128   2.6143   70.930   2.1828   65.644   1.9913 5.286392 2.954626 
1 1 1   14   19   15 o  105.281   2.0192   0.0000   0.0000  ?   ?   110.954   4.2516  ?   ?   105.281   2.0192      ?      ? 
1 1 1   14   19   16 o  149.684   1.8182  224.867   3.8397  209.612   7.7445  239.868   7.6155  144.628   2.6774  154.740   2.4607 -10.11153 3.636435 
1 1 1   14   19   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19   18 o   47.586   1.3945   22.714   0.9368   23.851   1.8524   21.550   1.8954   48.796   1.8981   46.376   2.0435 2.419685 2.789082 
1 1 1   14   19   19 o   53.596   1.2262   28.994   0.9185   23.848   1.8340   34.158   1.8401   48.787   1.8796   58.405   1.5753 -9.617657 2.452446 
1 1 1   14   19   20 o  110.630   2.1798   0.0000   0.0000  ?   ?   122.794   4.8230  ?   ?   110.630   2.1798      ?      ? 
1 1 1   14   19   21 o   28.954   1.8725   8.2561   0.7499   6.0641   1.3117   11.182   1.7510   24.557   2.6708   33.350   2.6252 -8.792906 3.744976 
1 1 1   14   19   22 o   39.258   1.4393   15.427   0.7913   12.322   1.4838   18.976   1.6957   35.031   2.1178   43.486   1.9498 -8.455009 2.878654 
1 1 1   14   19   23 o   67.282   1.2997   45.328   1.2309   47.303   2.6388   43.601   2.3071   68.642   1.9222   65.923   1.7498 2.718353 2.599360 
1 1 1   14   19   24 o   31.670   1.8177   10.330   0.7872   13.250   1.5667   7.3820   1.5821   36.303   2.1578   27.037   2.9257 9.265694 3.635415 
1 1 1   14   19   25 o   31.920   1.9664   10.287   0.8820   10.153   1.6497   10.442   1.8954   31.717   2.6006   32.122   2.9503 -0.4055309 3.932871 
1 1 1   14   19   26 o   43.725   1.6037   19.273   0.9911   19.237   1.9415   19.311   2.0244   43.691   2.2219   43.760   2.3131 -0.6951904E-01 3.207375 
1 1 1   14   19   27 o   68.410   1.4472   46.772   1.3875   52.786   3.0935   41.881   2.5160   72.339   2.1382   64.481   1.9509 7.857613 2.894492 
1 1 1   14   19   28 o   80.075   1.5084   64.818   1.7053   59.412   3.3546   70.407   3.4683   76.656   2.1881   83.493   2.0770 -6.837265 3.016894 
1 1 1   14   19   29 o   51.498   1.7782   27.077   1.2841   22.438   2.5068   31.949   2.6327   46.903   2.6723   56.093   2.3467 -9.190308 3.556413 
1 1 1   14   19   30 o   17.650   3.7038   3.3061   1.1207   5.0104   1.8678   0.7496   2.8017   21.363   4.5114   13.936   5.8755 7.426310 7.407697 
1 1 1   14   19   31 o   71.686   1.5297   52.264   1.5495   53.487   3.0566   51.007   3.1427   72.567   2.1061   70.805   2.2192 1.762032 3.059495 
1 1 1   14   19   32 o   32.698   2.2631   10.873   1.0220   8.6538   1.7510   13.984   2.4545   28.862   3.0335   36.534   3.3592 -7.672474 4.526182 
1 1 1   14   19   33 o   25.940   2.5712   7.1467   0.9417   6.5741   1.8125   7.7660   1.9599   24.856   3.6460   27.024   3.6263 -2.168234 5.142331 
1 1 1   14   19   34 o   19.743   3.6974   4.6947   1.1019   6.1409   2.0675   3.0443   2.3593   23.177   4.6240   16.310   5.7709 6.867054 7.394858 
1 1 1   14   19   35 o   32.579   2.3129   11.371   1.0422   14.712   2.1873   8.3313   1.9907   37.377   2.9259   27.780   3.5829 9.597212 4.625823 
1 1 1   14   19   36 o   13.683   3.2224   2.1144   0.7183   1.9692   1.2687   2.3040   1.6558   13.191   4.2428   14.175   4.8512 -0.9831324 6.444775 
1 1 1   14   19   37 o   14.744   3.2666   2.4320   0.8163   4.1748   1.7879   0.9677   1.5022   18.478   4.7968   11.010   4.4355 7.467768 6.533160 
1 1 1   14   19   38 o   11.472   3.1922   0.9322   0.8164  -0.3717   1.5391   2.4054   1.7388   8.8761   4.0241   14.068   4.9565 -5.191772 6.384397 
1 1 1   14   20    0 o  438.181   3.7983  1927.46   23.533  1888.75   47.140  1966.05   46.992  433.768   5.4338  442.594   5.3087 -8.825775 7.596603 
1 1 1   14   20    1 o  113.626   1.2770  129.070   2.0494  132.305   4.2516  126.059   3.9567  114.998   1.8486  112.253   1.7624 2.744736 2.554079 
1 1 1   14   20    2 o   99.627   1.2582   98.768   1.7614   83.294   3.2809  116.705   3.8031   91.246   1.7978  108.008   1.7606 -16.76188 2.516317 
1 1 1   14   20    3 o  236.780   2.3173  561.192   7.7552  534.021   15.170  589.612   15.867  230.918   3.2846  242.641   3.2696 -11.72327 4.634552 
1 1 1   14   20    4 o  231.831   2.2268  536.473   7.2767  578.328   15.523  499.538   13.698  240.307   3.2298  223.355   3.0664 16.95247 4.453591 
1 1 1   14   20    5 o   47.498   1.0589   22.453   0.7073   24.527   1.5391   20.690   1.3087   49.516   1.5541   45.479   1.4388 4.036556 2.117855 
1 1 1   14   20    6 o  196.430   2.0476  386.205   5.6786  390.199   11.790  382.494   10.955  197.402   2.9864  195.459   2.8023 1.942917 4.095289 
1 1 1   14   20    7 o  111.235   1.6249  118.753   2.4025   99.898   3.8369  150.334   6.4266   99.922   1.9200  122.548   2.6221 -22.62637 3.249861 
1 1 1   14   20    8 o  188.097   3.7041   0.0000   0.0000  ?   ?   354.496   13.935  ?   ?   188.097   3.7041      ?      ? 
1 1 1   14   20    9 o  168.341   3.4983   0.0000   0.0000  ?   ?   283.886   11.778  ?   ?   168.341   3.4983      ?      ? 
1 1 1   14   20   10 f   17.112   2.3236   2.6587   0.5226   5.5388   1.5114   1.1366   0.7987   23.515   3.2138   10.710   3.3568 12.80518 4.647196 
1 1 1   14   20   11 o   15.347   2.8336   2.4324   0.6237   2.9307   1.3271   1.9907   1.1766   16.759   4.0076   13.935   4.0069 2.823707 5.667133 
1 1 1   14   20   12 o   71.436   1.8018   0.0000   0.0000  ?   ?    51.063   2.5743  ?   ?    71.436   1.8018      ?      ? 
1 1 1   14   20   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   20   14 o   97.807   1.8783   0.0000   0.0000  ?   ?    95.742   3.6741  ?   ?    97.807   1.8783      ?      ? 
1 1 1   14   20   15 o  153.128   2.4686   0.0000   0.0000  ?   ?   234.879   7.5602  ?   ?   153.128   2.4686      ?      ? 
1 1 1   14   20   16 o   53.560   2.4749   28.745   2.6511   28.745   2.6511  ?   ?    53.560   2.4749  ?   ?       ?      ? 
1 1 1   14   20   17 o  116.761   2.2193   0.0000   0.0000  ?   ?   136.627   5.1825  ?   ?   116.761   2.2193      ?      ? 
1 1 1   14   20   18 o   94.843   1.4709   90.124   1.9723   87.776   3.8738   92.559   4.0182   93.586   2.0696   96.100   2.0906 -2.513863 2.941793 
1 1 1   14   20   19 o   22.414   2.5038   5.5790   0.7094   8.9948   1.4438   2.2794   1.3947   29.937   2.4115   14.892   4.3888 15.04487 5.007677 
1 1 1   14   20   20 o   40.059   1.5575   16.089   0.8816   16.942   1.8186   15.286   1.7111   41.088   2.2131   39.030   2.1921 2.058132 3.114942 
1 1 1   14   20   21 o   39.074   1.4816   15.366   0.8145   14.521   1.6927   16.149   1.5698   38.027   2.2256   40.121   1.9563 -2.094353 2.963209 
1 1 1   14   20   22 o   67.405   1.3071   45.588   1.2413   39.825   2.4054   51.732   2.5651   62.996   1.9092   71.814   1.7859 -8.818169 2.614282 
1 1 1   14   20   23 o   11.226   2.8800   1.0472   0.5917   0.7711   1.3394   1.2657   1.0598   10.930   4.2561   11.522   3.8812 -0.5924225 5.760016 
1 1 1   14   20   24 o   49.928   1.5314   25.092   1.0798   26.702   2.1658   23.492   2.1535   51.535   2.1013   48.321   2.2283 3.213234 3.062761 
1 1 1   14   20   25 o   33.827   2.1225   11.589   1.0151   12.024   2.0613   11.167   1.9999   34.454   2.9914   33.200   3.0119 1.253567 4.244995 
1 1 1   14   20   26 o   69.798   1.3756   49.073   1.3507   49.680   2.5620   48.396   2.8570   70.283   1.8227   69.314   2.0609 0.9692688 2.751248 
1 1 1   14   20   27 o   25.706   2.8722   7.1987   0.9537   8.7091   1.7295   5.3422   2.1258   29.249   2.9566   22.163   4.9251 7.085434 5.744380 
1 1 1   14   20   28 o   49.610   1.7676   25.359   1.2119   31.254   2.4115   19.403   2.4361   55.586   2.1692   43.634   2.7915 11.95231 3.535239 
1 1 1   14   20   29 o   30.751   1.8888   9.6585   0.8184   8.5402   1.6067   10.820   1.6681   28.910   2.7788   32.593   2.5590 -3.683109 3.777563 
1 1 1   14   20   30 o   12.683   3.3486   1.4087   0.8049   1.5145   1.6835   1.3117   1.5421   13.025   4.8429   12.341   4.6259 0.6845179 6.697177 
1 1 1   14   20   31 o   41.326   1.8560   17.416   1.0725   18.739   2.3962   16.343   1.9415   42.664   2.8081   39.988   2.4276 2.676037 3.711987 
1 1 1   14   20   32 f   19.384   3.4899   4.2500   0.9428   4.9152   2.1842   3.7448   1.6589   20.569   5.2825   18.200   4.5621 2.369087 6.979733 
1 1 1   14   20   33 o   31.176   2.2781   10.282   0.9903   11.812   1.9384   8.6845   2.0244   33.716   2.8747   28.635   3.5349 5.080261 4.556197 
1 1 1   14   20   34 o   38.048   2.2213   15.413   1.1691   16.466   2.1504   14.159   2.5620   39.748   2.7050   36.349   3.5243 3.399323 4.442694 
1 1 1   14   20   35 o   14.164   3.7974   1.7981   1.1190   0.1321   2.1412   3.6219   2.3439   11.217   4.9364   17.111   5.7718 -5.894163 7.594880 
1 1 1   14   20   36 o   11.185   3.5532  -0.5423   1.1624  -1.9692   2.0644   1.2964   2.6604   8.8747   4.2316   13.495   5.7091 -4.620561 7.106396 
1 1 1   14   20   37 o   10.275   3.2691  -1.2487   1.0807  -3.7018   2.0859   1.3885   2.2426   7.6930   3.7887   12.857   5.3286 -5.164176 6.538241 
1 1 1   14   21    0 o  242.235   2.2324  587.587   7.6476  592.318   15.357  582.893   15.234  243.207   3.1572  241.264   3.1571 1.942688 4.464886 
1 1 1   14   21    1 o  127.559   1.3467  161.835   2.4057  174.729   5.3453  151.284   4.3745  132.147   2.0225  122.970   1.7787 9.177032 2.693355 
1 1 1   14   21    2 o  180.929   1.7653  327.212   4.5113  344.267   9.3880  311.436   8.6845  185.459   2.5310  176.399   2.4616 9.060120 3.530675 
1 1 1   14   21    3 o  157.926   1.6607  249.561   3.6856  250.340   7.8920  248.878   6.9151  158.149   2.4951  157.703   2.1924 0.4461517 3.321490 
1 1 1   14   21    4 o   98.457   1.2117   96.347   1.6654  103.775   3.7509   90.415   2.9952  101.844   1.8415   95.069   1.5753 6.775055 2.423342 
1 1 1   14   21    5 o  153.336   1.5689  235.500   3.3926  230.292   7.0349  240.350   6.5526  151.692   2.3188  154.980   2.1140 -3.287720 3.137809 
1 1 1   14   21    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   21    7 f  247.832   2.8698  608.529   9.5453  653.918   23.986  578.528   15.855  255.322   4.6972  240.342   3.2983 14.97964 5.739612 
1 1 1   14   21    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   21    9 o   65.067   1.1631   42.348   1.0685   42.599   2.2149   42.114   2.0644   65.253   1.6972   64.882   1.5909 0.3709488 2.326221 
1 1 1   14   21   10 o  196.657   2.0384  387.242   5.6677  381.392   11.142  393.299   11.535  195.149   2.8548  198.166   2.9105 -3.017120 4.076880 
1 1 1   14   21   11 o  146.596   1.6417  215.112   3.4026  222.864   6.8782  207.523   6.7338  149.211   2.3049  143.982   2.3384 5.229385 3.283389 
1 1 1   14   21   12 o  316.337   2.9486  1004.22   13.191  1005.00   26.487  1003.44   26.278  316.457   4.1849  316.218   4.1550 0.2388000 5.897253 
1 1 1   14   21   13 o   56.677   1.6369   32.142   1.8555   32.142   1.8555  ?   ?    56.677   1.6369  ?   ?       ?      ? 
1 1 1   14   21   14 o  130.939   2.2429   0.0000   0.0000  ?   ?   171.682   5.8737  ?   ?   130.939   2.2429      ?      ? 
1 1 1   14   21   15 o   86.595   1.3878   75.064   1.6993   73.571   3.3546   76.597   3.4437   85.723   1.9567   87.467   1.9686 -1.744461 2.775570 
1 1 1   14   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   21   17 o  183.607   2.7833   0.0000   0.0000  ?   ?   338.396   10.221  ?   ?   183.607   2.7833      ?      ? 
1 1 1   14   21   18 o   11.554   2.8209   0.9545   0.6173  -0.1229   1.1735   2.1504   1.3025   8.6441   3.7281   14.465   4.2344 -5.820643 5.641738 
1 1 1   14   21   19 o   38.724   1.2802   14.829   0.6904   17.154   1.5913   13.047   1.2196   41.364   1.9235   36.084   1.6899 5.279587 2.560430 
1 1 1   14   21   20 o   57.976   1.1928   33.691   0.9773   33.875   1.9169   33.500   1.9937   58.140   1.6485   57.812   1.7243 0.3282928 2.385568 
1 1 1   14   21   21 o   50.596   1.3415   25.718   0.9567   22.865   1.8831   28.665   1.9446   47.733   1.9726   53.459   1.8187 -5.726322 2.683072 
1 1 1   14   21   22 o  168.128   1.8196  284.688   4.3243  297.692   8.7214  271.899   8.5770  171.954   2.5360  164.303   2.6101 7.650833 3.639216 
1 1 1   14   21   23 o   29.364   2.1086   8.7773   0.8582   8.0794   1.8801   9.3634   1.5790   28.246   3.3281   30.483   2.5900 -2.237240 4.217103 
1 1 1   14   21   24 o   25.778   2.4680   6.8115   0.8794   7.2868   1.6097   6.2392   1.9384   26.832   2.9996   24.724   3.9201 2.107897 4.936074 
1 1 1   14   21   25 o   59.264   1.3826   35.531   1.1493   39.644   2.2548   31.254   2.3439   62.809   1.7950   55.718   2.1034 7.091442 2.765194 
1 1 1   14   21   26 o   14.078   3.8291   1.2000   1.1383   2.4146   1.9661  -0.4700   2.7034   15.578   5.2862   12.579   5.5411 2.998905 7.658140 
1 1 1   14   21   27 o   44.925   1.7264   20.685   1.0625   22.254   1.9108   18.721   2.3931   46.955   2.0347   42.894   2.7896 4.061890 3.452762 
1 1 1   14   21   28 o   47.352   1.6539   22.760   1.1056   22.929   2.1443   22.579   2.2825   47.559   2.2543   47.146   2.4207 0.4134636 3.307813 
1 1 1   14   21   29 o   27.895   2.5413   8.0623   0.9937   8.3036   2.1688   7.8582   1.8340   28.205   3.8448   27.585   3.3243 0.6205101 5.082620 
1 1 1   14   21   30 o   28.718   2.5030   8.6354   0.9845   8.8811   1.7418   8.3159   2.2641   29.365   2.9659   28.070   4.0328 1.294277 5.005997 
1 1 1   14   21   31 o   59.526   1.6530   36.301   1.3551   36.950   2.4115   35.469   3.0935   60.306   1.9994   58.746   2.6329 1.559578 3.306068 
1 1 1   14   21   32 o   10.921   3.1911   0.3968   0.7974  -0.4547   1.3732   1.5759   1.9016   8.5734   3.8481   13.268   5.0918 -4.694873 6.382288 
1 1 1   14   21   33 o   16.526   3.5518   2.9774   1.0258   4.8015   1.9200   0.8847   2.2026   20.442   4.7774   12.611   5.2571 7.831092 7.103540 
1 1 1   14   21   34 o   52.341   1.9438   28.625   1.4270   23.482   2.7279   34.265   2.9921   47.298   2.8838   57.383   2.6072 -10.08495 3.887587 
1 1 1   14   21   35 o   13.842   3.3551   1.8604   0.9273  -0.1966   2.1228   3.4560   1.6466   10.703   4.7947   16.981   4.6945 -6.277481 6.710210 
1 1 1   14   21   36 f   14.617   3.8576   2.4489   1.0564   2.6511   2.4422   2.2948   1.8616   15.096   5.7770   14.139   5.1138 0.9572601 7.715177 
1 1 1   14   21   37 o   26.386   2.6713   7.7524   0.9925   7.0779   1.8524   8.5309   2.1381   25.233   3.6707   27.539   3.8820 -2.305866 5.342648 
1 1 1   14   22    0 o  297.254   2.5651  883.896   10.759  848.934   20.503  922.500   22.638  291.096   3.5216  303.412   3.7305 -12.31638 5.130142 
1 1 1   14   22    1 o  228.107   2.1038  520.059   6.7671  542.834   14.322  499.657   12.829  232.823   3.0757  223.392   2.8713 9.430786 4.207641 
1 1 1   14   22    2 o  126.969   1.3585  161.307   2.4390  160.776   4.9121  161.830   4.8445  126.762   1.9375  127.177   1.9046 -0.4159164 2.716933 
1 1 1   14   22    3 o  129.522   1.4608  167.497   2.6705  154.485   5.0995  181.804   5.6064  124.252   2.0521  134.791   2.0797 -10.53835 2.921650 
1 1 1   14   22    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   22    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   22    6 o  183.674   1.9709  337.727   5.1191  336.934   10.150  338.534   10.328  183.458   2.7663  183.891   2.8082 -0.4321747 3.941859 
1 1 1   14   22    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   22    8 o  110.428   1.3515  120.842   2.0789  133.924   4.7524  110.669   3.6956  115.684   2.0540  105.172   1.7569 10.51247 2.702938 
1 1 1   14   22    9 o  219.549   2.1040  482.239   6.5217  466.400   12.515  499.473   13.618  215.798   2.8998  223.300   3.0493 -7.502197 4.207962 
1 1 1   14   22   10 o  171.101   1.7717  291.759   4.2687  322.114   9.1976  265.470   7.9657  179.363   2.5640  162.840   2.4459 16.52347 3.543463 
1 1 1   14   22   11 o  213.995   2.1664  458.735   6.5554  448.757   12.952  468.962   13.274  211.639   3.0598  216.350   3.0677 -4.710846 4.332836 
1 1 1   14   22   12 o  125.148   1.5064  156.307   2.6557  166.201   5.6863  147.637   4.9828  128.848   2.2066  121.448   2.0514 7.399872 3.012846 
1 1 1   14   22   13 o   52.513   1.2353   26.727   0.8907   37.131   2.1688   19.476   1.5114   60.910   1.7803   44.115   1.7130 16.79496 2.470657 
1 1 1   14   22   14 o   31.617   1.6128   10.028   0.7195   9.4187   1.4561   10.623   1.4223   30.664   2.3743   32.570   2.1835 -1.905535 3.225692 
1 1 1   14   22   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   22   16 o   84.335   1.2677   71.530   1.4966   75.261   2.8201   67.311   3.1887   86.699   1.6264   81.971   1.9450 4.728889 2.535403 
1 1 1   14   22   17 o   28.742   1.8854   8.3106   0.7623   9.4925   1.5544   7.1731   1.4961   30.758   2.5269   26.727   2.7988 4.030619 3.770726 
1 1 1   14   22   18 o  164.751   1.9634  272.511   4.5700  289.726   9.4525  256.398   8.8474  169.781   2.7837  159.721   2.7696 10.05934 3.926838 
1 1 1   14   22   19 f   51.535   1.3404   26.132   0.9605   21.298   1.6835   32.554   2.2364   46.094   1.8261   56.976   1.9626 -10.88203 2.680780 
1 1 1   14   22   20 o   36.169   1.6822   13.205   0.8473   12.525   1.8493   13.781   1.5636   35.286   2.6205   37.052   2.1101 -1.765953 3.364458 
1 1 1   14   22   21 o   13.434   3.5173   0.9616   1.0007   2.5559   1.7480  -1.1735   2.3409   15.842   4.9660   11.026   4.9826 4.816353 7.034689 
1 1 1   14   22   22 o   98.347   1.4790   96.927   2.0516   87.976   3.8953  106.887   4.3346   93.566   2.0816  103.129   2.1015 -9.562447 2.957948 
1 1 1   14   22   23 o   50.757   1.4643   26.217   1.0234   28.689   1.8739   23.243   2.2548   53.463   1.7525   48.051   2.3463 5.412380 2.928584 
1 1 1   14   22   24 o   22.950   3.0230   5.9233   0.9256   8.7644   1.7664   2.7955   1.9446   29.416   3.0025   16.484   5.2477 12.93155 6.045940 
1 1 1   14   22   25 o   55.141   1.5561   30.535   1.2080   32.895   2.6020   28.490   2.2548   57.106   2.2782   53.175   2.1202 3.930389 3.112148 
1 1 1   14   22   26 o   32.582   1.9556   10.849   0.8916   12.644   1.7848   9.0562   1.7818   35.335   2.5256   29.830   2.9866 5.505369 3.911286 
1 1 1   14   22   27 o   45.807   1.8822   21.429   1.2095   18.088   2.3931   24.843   2.4453   42.129   2.8402   49.486   2.4707 -7.357250 3.764453 
1 1 1   14   22   28 o   16.764   3.6704   3.0284   0.9619   3.6250   2.0306   2.4914   1.8278   18.106   5.2828   15.422   5.0970 2.683578 7.340769 
1 1 1   14   22   29 o   40.593   1.8962   16.741   1.0749   15.658   1.9354   18.094   2.4177   39.195   2.4689   41.992   2.8787 -2.796597 3.792436 
1 1 1   14   22   30 o   22.085   3.4404   5.4665   1.0467   5.9505   2.1074   4.9889   2.0797   23.142   4.7168   21.028   5.0097 2.113863 6.880740 
1 1 1   14   22   31 o   38.723   2.1351   15.539   1.1661   17.301   2.4515   13.941   2.2241   40.820   3.0028   36.626   3.0362 4.193596 4.270283 
1 1 1   14   22   32 o   17.819   3.7833   3.7083   1.0537   4.3469   1.8586   2.8723   2.4330   19.439   4.8023   16.198   5.8473 3.241165 7.566575 
1 1 1   14   22   33 o   16.403   3.4226   3.0396   0.9457   4.5926   1.7541   1.2227   2.0521   20.037   4.4892   12.769   5.1675 7.268247 6.845129 
1 1 1   14   22   34 o   24.431   3.3644   7.0835   1.1029   8.4756   2.0152   5.4006   2.4361   28.016   3.5965   20.845   5.6869 7.170925 6.728726 
1 1 1   14   22   35 o   25.368   2.9921   7.2940   1.0454   6.2515   1.9999   8.4357   2.1903   23.173   4.4747   27.563   3.9734 -4.389143 5.984202 
1 1 1   14   22   36 o   11.937   3.5542  -0.1299   0.9700  -2.1934   1.4838   3.7663   2.8017   6.9386   3.3726   16.935   6.2573 -9.996615 7.108340 
1 1 1   14   22   37 o   18.404   3.8619   4.3387   1.1165   2.5221   2.0091   6.6109   2.5129   14.415   5.3027   22.393   5.6159 -7.977987 7.723807 
1 1 1   14   23    0 o  159.227   2.8467   0.0000   0.0000  ?   ?   253.836   9.0655  ?   ?   159.227   2.8467      ?      ? 
1 1 1   14   23    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   23    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   23    3 o  131.175   2.4789   0.0000   0.0000  ?   ?   172.219   6.5034  ?   ?   131.175   2.4789      ?      ? 
1 1 1   14   23    4 o  282.695   2.6734  800.644   10.674  805.208   22.051  796.363   20.687  283.459   3.8896  281.931   3.6688 1.527832 5.346852 
1 1 1   14   23    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   23    6 o  231.932   2.1946  537.466   7.1701  563.804   15.314  514.277   13.483  237.248   3.2274  226.616   2.9749 10.63145 4.389298 
1 1 1   14   23    7 o  194.290   1.9745  377.001   5.4014  396.300   11.581  360.133   10.122  198.926   2.9110  189.654   2.6686 9.271866 3.949091 
1 1 1   14   23    8 o  163.986   1.6978  267.871   3.9148  291.698   8.5186  247.609   7.2438  170.694   2.4953  157.279   2.3028 13.41469 3.395528 
1 1 1   14   23    9 f   68.987   1.2020   47.187   1.1565   52.163   2.6296   43.281   2.0644   72.201   1.8211   65.773   1.5693 6.427620 2.403960 
1 1 1   14   23   10 o  217.220   2.1748  472.797   6.6798  467.604   13.443  477.926   13.277  216.030   3.1114  218.411   3.0395 -2.381088 4.349631 
1 1 1   14   23   11 o   23.375   2.0418   5.3506   0.6565   7.5571   1.5483   3.7263   1.1397   27.466   2.8186   19.285   2.9550 8.180868 4.083660 
1 1 1   14   23   12 o   42.376   1.2831   18.646   0.7292   12.325   1.4930   24.680   1.4254   35.086   2.1276   49.666   1.4350 -14.57991 2.566293 
1 1 1   14   23   13 o  104.740   2.0355   0.0000   0.0000  ?   ?   109.836   4.2639  ?   ?   104.740   2.0355      ?      ? 
1 1 1   14   23   14 o   54.407   1.8571   29.279   1.4014   33.224   3.2717   26.324   2.4515   57.559   2.8420   51.256   2.3914 6.303108 3.714287 
1 1 1   14   23   15 o   75.919   1.7966   0.0000   0.0000  ?   ?    57.720   2.7279  ?   ?    75.919   1.7966      ?      ? 
1 1 1   14   23   16 o   53.691   1.3157   28.887   0.9983   30.397   2.0122   27.399   1.9814   55.087   1.8264   52.296   1.8944 2.790668 2.631442 
1 1 1   14   23   17 o   63.477   1.2268   40.194   1.0966   35.217   2.0582   45.868   2.3470   59.290   1.7357   67.664   1.7343 -8.374107 2.453696 
1 1 1   14   23   18 o   43.197   1.3093   18.553   0.7929   20.853   1.7633   16.675   1.4408   45.604   1.9333   40.789   1.7661 4.814556 2.618551 
1 1 1   14   23   19 o   79.114   1.3568   62.829   1.5147   61.296   3.1212   64.275   2.9430   78.165   1.9965   80.062   1.8379 -1.897087 2.713668 
1 1 1   14   23   20 o   65.887   1.3221   43.454   1.2243   45.051   2.6450   42.077   2.2794   67.000   1.9739   64.774   1.7595 2.225143 2.644256 
1 1 1   14   23   21 o   62.528   1.2238   39.350   1.0738   32.818   2.0982   46.197   2.1995   57.184   1.8346   67.873   1.6204 -10.68865 2.447698 
1 1 1   14   23   22 o   79.761   1.4223   64.026   1.6004   68.370   3.1734   59.606   3.2287   82.512   1.9230   77.011   2.0962 5.500504 2.844654 
1 1 1   14   23   23 o   38.607   1.6572   14.884   0.8968   12.309   1.6404   17.990   1.9784   34.956   2.3465   42.259   2.3408 -7.303066 3.314375 
1 1 1   14   23   24 o   8.7310   2.9658  -2.8606   1.0319  -2.0091   1.7265  -4.1257   2.5651   8.2450   3.9041   9.2170   4.4657 -0.9720106 5.931627 
1 1 1   14   23   25 o   13.463   3.3501   1.6749   0.7821   1.8401   1.3486   1.4469   1.8616   13.491   4.3778   13.435   5.0721 0.5576706E-01 6.700122 
1 1 1   14   23   26 o   50.640   1.6539   25.988   1.1820   27.928   2.3654   24.051   2.3624   52.553   2.2505   48.726   2.4241 3.827072 3.307735 
1 1 1   14   23   27 o   19.989   3.2311   4.3252   0.8756   4.5496   1.4684   3.9936   2.1688   20.997   3.4968   18.981   5.4345 2.015902 6.462253 
1 1 1   14   23   28 o   35.081   1.9696   12.636   0.9681   13.397   1.8401   11.790   2.0429   36.266   2.5370   33.895   3.0135 2.370960 3.939213 
1 1 1   14   23   29 o   12.147   3.3524   1.0446   0.8461   0.4977   1.8309   1.5145   1.5729   11.465   4.7870   12.830   4.6945 -1.364712 6.704787 
1 1 1   14   23   30 o   37.878   1.7776   14.727   0.9490   15.741   1.8708   13.683   1.9261   39.249   2.3833   36.506   2.6381 2.743549 3.555244 
1 1 1   14   23   31 o   11.626   3.6092  -0.2753   1.1388   0.8233   1.7879  -2.2026   3.1365   11.749   4.7985   11.502   5.3926 0.2466202 7.218397 
1 1 1   14   23   32 o   14.388   3.6220   1.7358   0.9627   4.1134   2.3685   0.1075   1.6220   18.624   5.7692   10.152   4.3809 8.471277 7.244008 
1 1 1   14   23   33 f   13.047   3.4909   1.5067   0.9287   0.4823   1.9661   2.4238   1.7603   11.414   4.8712   14.680   5.0018 -3.266265 6.981887 
1 1 1   14   23   34 o   13.701   3.6572   1.9576   0.9667   2.0152   2.0183   1.9046   1.8555   13.886   5.2697   13.516   5.0725 0.3697186 7.314435 
1 1 1   14   23   35 o   30.312   2.7773   10.202   1.1734   9.6891   2.5313   10.644   2.1873   29.292   4.3208   31.331   3.4905 -2.039352 5.554576 
1 1 1   14   23   36 o   10.814   3.5559  -0.9979   1.2944  -1.2687   2.3624  -0.6697   2.8631   10.066   4.7122   11.562   5.3266 -1.495681 7.111755 
1 1 1   14   24    0 o  128.589   1.4510  163.063   2.5984  191.164   5.9996  141.594   4.5834  138.216   2.1704  118.962   1.9264 19.25388 2.901997 
1 1 1   14   24    1 o  123.910   2.2425   0.0000   0.0000  ?   ?   153.646   5.5572  ?   ?   123.910   2.2425      ?      ? 
1 1 1   14   24    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   24    3 o  260.292   4.4164   0.0000   0.0000  ?   ?   679.520   22.991  ?   ?   260.292   4.4164      ?      ? 
1 1 1   14   24    4 o  134.952   1.4934  180.702   2.8205  201.554   6.3252  163.922   5.0903  141.913   2.2286  127.991   1.9885 13.92169 2.986766 
1 1 1   14   24    5 o  269.219   2.5025  726.454   9.5241  719.069   19.280  733.664   18.822  267.857   3.5989  270.581   3.4781 -2.724579 5.004931 
1 1 1   14   24    6 o  111.295   1.4338  123.632   2.2512  133.140   4.7616  115.105   4.2701  115.342   2.0641  107.248   1.9907 8.093605 2.867692 
1 1 1   14   24    7 o  158.625   1.7427  251.618   3.8838  256.205   8.3650  247.643   7.2499  159.961   2.6147  157.288   2.3047 2.672913 3.485424 
1 1 1   14   24    8 o   18.094   2.3147   3.3435   0.5783   3.6403   1.1581   3.0474   1.1551   19.063   3.0377   17.126   3.4933 1.936943 4.629403 
1 1 1   14   24    9 o   73.566   1.8144   54.156   2.6696   54.156   2.6696  ?   ?    73.566   1.8144  ?   ?       ?      ? 
1 1 1   14   24   10 o   12.422   3.0112   1.2219   0.6710  -0.1260   1.8862   1.9661   1.0414   11.076   4.7505   13.767   3.7016 -2.690687 6.022377 
1 1 1   14   24   11 f  149.646   1.7309  224.267   3.6196  224.486   7.9503  224.084   6.6447  149.692   2.6556  149.599   2.2208 0.9332275E-01 3.461815 
1 1 1   14   24   12 o   96.201   1.3537   92.705   1.8400   89.229   3.7110   96.123   3.6495   94.408   1.9654   97.993   1.8621 -3.584610 2.707453 
1 1 1   14   24   13 o   37.232   1.8455   13.878   0.9551   14.045   2.1473   13.744   1.7203   37.425   2.8689   37.039   2.3223 0.3854294 3.691008 
1 1 1   14   24   14 o   45.315   1.2563   20.532   0.8022   19.959   1.5176   21.175   1.7019   44.647   1.6995   45.983   1.8506 -1.335201 2.512559 
1 1 1   14   24   15 o   20.567   2.0052   4.2467   0.5822   4.2363   1.1244   4.2578   1.2073   20.544   2.7365   20.590   2.9317 -0.4639053E-01 4.010412 
1 1 1   14   24   16 o   92.484   1.3559   83.248   1.7233   67.335   2.9123  106.313   4.2209   81.984   1.7761  102.984   2.0493 -21.00019 2.711874 
1 1 1   14   24   17 o   38.890   1.5103   15.153   0.8020   15.302   1.8985   15.044   1.3885   39.037   2.4317   38.743   1.7920 0.2941132 3.020656 
1 1 1   14   24   18 o   79.512   1.2544   63.299   1.4090   59.916   2.7218   66.930   2.9215   77.314   1.7602   81.711   1.7877 -4.396683 2.508826 
1 1 1   14   24   19 o   19.506   2.3508   3.8250   0.6224   2.7740   1.0906   5.2224   1.4500   16.262   3.4569   22.750   3.1867 -6.488182 4.701621 
1 1 1   14   24   20 o   33.900   1.5806   11.513   0.7494   11.133   1.3670   11.975   1.6589   33.296   2.0529   34.504   2.4039 -1.208740 3.161163 
1 1 1   14   24   21 o   23.279   2.7204   5.6690   0.8431   3.3331   1.5606   8.4142   1.8340   17.716   4.4152   28.842   3.1794 -11.12564 5.440810 
1 1 1   14   24   22 o   46.432   1.5237   21.733   0.9924   20.951   2.1135   22.426   1.8708   45.622   2.3164   47.242   1.9801 -1.619976 3.047346 
1 1 1   14   24   23 o   76.295   1.3992   58.688   1.5029   65.698   3.0290   51.785   2.9829   80.851   1.8732   71.739   2.0790 9.111443 2.798412 
1 1 1   14   24   24 o   24.423   2.7939   6.4534   0.8811   7.6984   1.5790   4.8814   1.9937   27.557   2.8650   21.288   4.7975 6.268217 5.587879 
1 1 1   14   24   25 o   33.865   2.1064   11.774   0.9928   10.445   2.1074   12.958   1.8770   31.977   3.2952   35.754   2.6249 -3.777233 4.212893 
1 1 1   14   24   26 o   65.854   1.4864   43.962   1.3754   46.461   2.6419   41.248   2.8692   67.861   1.9466   63.847   2.2470 4.014046 2.972889 
1 1 1   14   24   27 o   43.354   1.7848   19.137   1.0799   19.068   2.3777   19.194   1.9784   43.211   2.7513   43.497   2.2742 -0.2858429 3.569523 
1 1 1   14   24   28 o   24.036   2.5563   6.1321   0.8339   7.4803   1.6927   4.8230   1.6435   26.942   3.1414   21.130   4.0336 5.811672 5.112521 
1 1 1   14   24   29 o   22.431   3.0213   5.3127   0.8869   6.1809   2.2764   4.7585   1.4531   23.477   4.9972   21.386   3.3973 2.091082 6.042645 
1 1 1   14   24   30 o   27.356   2.3104   7.7816   0.8810   8.1684   1.9784   7.4711   1.5882   27.861   3.5504   26.851   2.9575 1.010838 4.620831 
1 1 1   14   24   31 o   22.806   3.2920   5.7191   0.9861   4.7770   1.6374   7.1455   2.4791   20.754   4.0904   24.858   5.1591 -4.103987 6.583910 
1 1 1   14   24   32 o   17.016   3.4051   3.2265   0.9725   5.2992   1.9016   1.0568   1.9907   21.586   4.5472   12.446   5.0698 9.140630 6.810295 
1 1 1   14   24   33 o   11.275   3.3852   0.3934   0.8772  -0.4547   1.4131   1.7818   2.3132   8.6126   3.8828   13.937   5.5464 -5.324417 6.770391 
1 1 1   14   24   34 o   38.405   1.9771   15.528   1.0705   14.156   2.0183   17.077   2.2794   36.635   2.7546   40.175   2.8369 -3.540051 3.954196 
1 1 1   14   24   35 o   17.197   4.1664   3.8280   1.2247   3.5021   2.4177   4.1626   2.4822   16.578   5.8442   17.815   5.9396 -1.237265 8.332708 
1 1 1   14   24   36 o   18.658   4.0019   4.4138   1.2778   1.7357   2.4084   7.4404   2.7218   13.496   5.5502   23.820   5.7667 -10.32348 8.003734 
1 1 1   14   25    0 f   89.218   1.6661   74.014   1.5899   93.727   5.9105   66.761   2.1750   96.740   3.0549   81.696   1.3311 15.04436 3.332277 
1 1 1   14   25    1 o  229.213   2.1192  525.755   6.8640  507.660   13.317  545.003   14.165  225.151   2.9574  233.276   3.0361 -8.125015 4.238393 
1 1 1   14   25    2 o  203.941   1.9382  416.331   5.5828  420.427   11.542  412.492   10.813  204.905   2.8163  202.977   2.6637 1.928421 3.876460 
1 1 1   14   25    3 o   84.712   1.1306   71.001   1.3261   78.508   3.0966   65.378   2.3194   88.581   1.7479   80.842   1.4345 7.738716 2.261165 
1 1 1   14   25    4 o  154.981   1.6232  240.492   3.5544  237.456   7.2561  243.407   6.9673  154.018   2.3556  155.944   2.2339 -1.925766 3.246399 
1 1 1   14   25    5 o  101.209   1.2975  102.246   1.8344  105.244   4.0704   99.788   3.3393  102.550   1.9846   99.868   1.6718 2.682816 2.594923 
1 1 1   14   25    6 o  165.891   1.7561  275.723   4.1157  262.164   8.2514  289.216   8.2114  161.814   2.5497  169.968   2.4156 -8.154480 3.512231 
1 1 1   14   25    7 o  117.073   1.4554  135.494   2.3755  155.468   5.4436  120.029   4.2148  124.628   2.1839  109.517   1.9243 15.11008 2.910728 
1 1 1   14   25    8 o   54.154   1.1489   28.696   0.8624   37.190   2.0306   22.426   1.4991   60.965   1.6654   47.343   1.5833 13.62224 2.297867 
1 1 1   14   25    9 o   52.071   1.2170   26.738   0.8822   31.313   2.0398   23.252   1.5544   55.936   1.8233   48.205   1.6123 7.730473 2.433941 
1 1 1   14   25   10 o  136.263   1.6324  185.308   3.1324  174.241   5.8614  198.012   6.7277  131.915   2.2217  140.611   2.3923 -8.696213 3.264793 
1 1 1   14   25   11 o   26.122   2.1197   6.8107   0.7646   9.3051   1.6927   4.7555   1.3947   30.470   2.7776   21.774   3.2026 8.695507 4.239304 
1 1 1   14   25   12 o   54.070   1.5280   29.218   1.1658   31.107   2.4576   27.513   2.2180   55.728   2.2050   52.413   2.1159 3.314873 3.055977 
1 1 1   14   25   13 o   79.403   1.5863   63.197   1.7744   62.915   3.7325   63.452   3.3823   79.225   2.3556   79.580   2.1251 -0.3552399 3.172513 
1 1 1   14   25   14 o   47.594   1.3155   22.681   0.8841   20.819   1.7234   24.644   1.8155   45.588   1.8902   49.601   1.8301 -4.013718 2.631024 
1 1 1   14   25   15 o   80.593   1.7877   0.0000   0.0000  ?   ?    65.068   2.8815  ?   ?    80.593   1.7877      ?      ? 
1 1 1   14   25   16 o   24.067   2.1292   5.8749   0.7110   6.3037   1.3148   5.3699   1.5483   25.049   2.6245   23.085   3.3535 1.963766 4.258369 
1 1 1   14   25   17 o   48.807   1.3685   24.031   0.9350   21.814   1.9599   26.054   1.7879   46.630   2.1016   50.985   1.7534 -4.355137 2.736964 
1 1 1   14   25   18 o   37.860   1.5596   14.488   0.8226   11.222   1.5974   17.956   1.6957   33.418   2.3901   42.302   2.0043 -8.883984 3.119299 
1 1 1   14   25   19 o   37.655   1.7446   14.326   0.9185   11.468   1.7848   17.357   1.8924   33.751   2.6441   41.558   2.2767 -7.807163 3.489235 
1 1 1   14   25   20 o   15.337   2.7604   2.3279   0.6204   4.0581   1.4899   1.0936   1.0629   19.644   3.9311   11.030   3.8764 8.614520 5.520874 
1 1 1   14   25   21 o   25.770   2.3580   6.6910   0.8544   7.3359   1.8616   6.1440   1.5790   26.899   3.4604   24.641   3.2040 2.257986 4.715962 
1 1 1   14   25   22 o   21.456   2.8531   4.9353   0.8255   6.1809   1.5667   3.5482   1.7449   24.692   3.1726   18.220   4.7429 6.471676 5.706160 
1 1 1   14   25   23 o   31.665   1.6573   10.132   0.7378   9.7536   1.5514   10.476   1.4070   31.082   2.4956   32.248   2.1815 -1.165857 3.314627 
1 1 1   14   25   24 o   50.961   1.5624   25.900   1.1047   28.984   2.5682   23.571   1.9384   53.552   2.3978   48.371   2.0037 5.181602 3.124827 
1 1 1   14   25   25 f   46.796   1.8257   22.236   1.2050   21.836   2.4975   22.610   2.3286   46.358   2.6937   47.234   2.4650 -0.8753090 3.651322 
1 1 1   14   25   26 o   87.182   1.4663   76.923   1.8024   78.511   3.4775   75.215   3.7417   88.162   1.9722   86.201   2.1703 1.961479 2.932575 
1 1 1   14   25   27 o   21.753   3.0605   5.2063   0.9563   8.9057   2.0398   1.9415   1.8002   29.339   3.4763   14.166   5.0381 15.17207 6.121014 
1 1 1   14   25   28 o   18.668   3.2846   3.8961   0.8559   3.3976   2.0060   4.2670   1.4930   17.470   5.2890   19.867   3.8964 -2.396688 6.569296 
1 1 1   14   25   29 o   9.8525   3.3015  -1.3490   0.9656  -0.9738   1.3885  -2.2057   3.1703   8.0078   3.6969   11.697   5.4710 -3.689299 6.603009 
1 1 1   14   25   30 o   39.405   2.0515   16.067   1.1405   15.308   2.1688   16.908   2.4054   38.465   2.8192   40.346   2.9809 -1.881279 4.102933 
1 1 1   14   25   31 o   25.150   3.4749   7.1653   1.1799   7.9350   2.6327   6.5403   2.1381   26.210   5.2074   24.089   4.6025 2.120598 6.949796 
1 1 1   14   25   32 o   14.800   3.6381   1.6222   1.0898  -1.0353   1.9661   4.9275   2.4453   9.5854   4.4153   20.014   5.7836 -10.42902 7.276300 
1 1 1   14   25   33 o   12.382   3.1469   0.9993   0.8243  -0.9308   1.5698   3.1334   1.7357   8.4994   3.9265   16.264   4.9189 -7.765015 6.293870 
1 1 1   14   25   34 o   12.875   3.5084   1.5375   0.9316   2.1934   1.7418   0.7834   2.0029   13.975   4.9571   11.774   4.9660 2.200922 7.016756 
1 1 1   14   25   35 o   15.356   3.2302   2.7338   0.8516   0.9830   1.7603   4.3745   1.6497   11.507   4.7407   19.204   4.3890 -7.697425 6.460427 
1 1 1   14   25   36 o   13.806   3.7180   2.2119   1.0075   2.2180   1.9968   2.2057   2.0337   13.808   5.2413   13.803   5.2747 0.5701065E-02 7.435923 
1 1 1   14   26    0 o  111.834   2.0446  124.896   3.2246  138.446   6.8168  112.733   6.1194  117.573   2.8990  106.095   2.8839 11.47746 4.089129 
1 1 1   14   26    1 o  202.148   1.8646  408.969   5.3267  400.232   10.371  418.194   10.952  199.934   2.5936  204.363   2.6795 -4.428635 3.729134 
1 1 1   14   26    2 o   98.976   1.1831   97.364   1.6454  109.160   3.6065   87.466   3.0259  104.451   1.7264   93.500   1.6181 10.95040 2.366198 
1 1 1   14   26    3 o  276.108   2.5260  762.434   9.8177  795.734   21.043  733.310   18.404  281.715   3.7348  270.500   3.4019 11.21469 5.051928 
1 1 1   14   26    4 o  156.050   1.6370  244.074   3.6062  230.458   7.2776  257.449   7.1485  151.724   2.3983  160.375   2.2287 -8.650955 3.273965 
1 1 1   14   26    5 o  123.173   1.3765  151.767   2.3957  154.429   4.9336  149.253   4.6571  124.221   1.9858  122.125   1.9067 2.095894 2.753010 
1 1 1   14   26    6 o  117.616   2.0151  138.452   4.7401  138.452   4.7401  ?   ?   117.616   2.0151  ?   ?       ?      ? 
1 1 1   14   26    7 o   68.178   1.1283   46.337   1.0816   39.119   2.0337   54.537   2.3101   62.526   1.6262   73.829   1.5645 -11.30252 2.256634 
1 1 1   14   26    8 o   86.560   1.2846   75.018   1.5702   73.952   3.2256   76.029   3.0597   85.958   1.8763   87.161   1.7552 -1.203285 2.569256 
1 1 1   14   26    9 o   24.445   2.0311   6.4726   0.6169   4.0335   1.3578   8.5033   1.1305   19.744   3.5694   29.146   1.9394 -9.401302 4.062258 
1 1 1   14   26   10 o   60.370   1.4404   36.383   1.2255   34.219   2.3071   38.836   2.6143   58.463   1.9731   62.278   2.0989 -3.814713 2.880702 
1 1 1   14   26   11 o   38.445   2.7027   14.038   1.2353   17.403   3.9659   12.515   1.7940   41.553   4.7722   35.337   2.5385 6.215130 5.405339 
1 1 1   14   26   12 o  101.237   1.5368  102.562   2.1420  101.686   3.7693  103.714   4.9613  100.764   1.8704  101.710   2.4389 -0.9462738 3.073545 
1 1 1   14   26   13 o   49.194   1.3577   24.229   0.9399   28.087   1.9630   20.684   1.8033   52.953   1.8535   45.435   1.9844 7.517284 2.715434 
1 1 1   14   26   14 o   24.268   1.8492   5.9825   0.6236   7.1885   1.2380   4.7585   1.2564   26.772   2.3121   21.765   2.8865 5.007708 3.698317 
1 1 1   14   26   15 o   39.092   1.4656   15.317   0.8088   13.959   1.5729   16.755   1.6650   37.307   2.1080   40.876   2.0367 -3.569271 2.931142 
1 1 1   14   26   16 o  122.033   1.5842  149.446   2.7337  146.946   5.4067  152.002   5.5296  121.002   2.2341  123.064   2.2466 -2.061783 3.168396 
1 1 1   14   26   17 o  108.844   1.4060  118.838   2.1634  117.688   4.2455  120.032   4.4114  108.312   1.9598  109.375   2.0166 -1.063087 2.812083 
1 1 1   14   26   18 o   23.544   2.4288   5.5863   0.8062   6.2546   1.7080   4.9889   1.5268   24.874   3.4334   22.215   3.4364 2.659008 4.857697 
1 1 1   14   26   19 o   44.082   1.3799   19.345   0.8419   20.896   1.9569   18.174   1.4776   45.600   2.1457   42.563   1.7358 3.037643 2.759879 
1 1 1   14   26   20 o   50.657   1.5372   25.825   1.0994   26.745   2.1596   24.871   2.2395   51.586   2.0932   49.727   2.2518 1.859543 3.074419 
1 1 1   14   26   21 o   34.234   1.6959   11.788   0.8185   12.217   1.7326   11.403   1.5514   34.814   2.4883   33.653   2.3049 1.160931 3.391821 
1 1 1   14   26   22 o   47.568   1.4726   22.778   0.9894   22.493   2.0275   23.049   1.9323   47.268   2.1447   47.867   2.0184 -0.5989685 2.945102 
1 1 1   14   26   23 o   17.373   3.5123   3.2290   0.9053   3.2840   1.7541   3.1703   1.8708   17.493   4.8489   17.253   5.0826 0.2397785 7.024523 
1 1 1   14   26   24 o   44.157   1.7684   19.872   1.0938   17.384   2.2395   22.247   2.1381   41.391   2.7053   46.922   2.2783 -5.531822 3.536882 
1 1 1   14   26   25 o   37.249   1.8119   13.971   0.9449   11.274   1.7295   17.219   2.0828   33.313   2.5959   41.185   2.5286 -7.872307 3.623884 
1 1 1   14   26   26 o   81.734   1.4829   67.604   1.7126   71.863   3.4990   63.520   3.3546   84.265   2.0762   79.203   2.1177 5.061676 2.965713 
1 1 1   14   26   27 o   32.055   1.7778   10.499   0.8025   11.717   1.6189   9.3020   1.5913   33.933   2.3855   30.177   2.6366 3.755636 3.555586 
1 1 1   14   26   28 o   16.374   3.3921   2.9464   0.8326   3.4406   1.8094   2.5252   1.5421   17.534   4.9458   15.213   4.6436 2.321135 6.784135 
1 1 1   14   26   29 o   33.168   2.2997   11.368   1.0601   8.4511   1.9231   14.951   2.3624   28.413   3.3841   37.922   3.1148 -9.509115 4.599366 
1 1 1   14   26   30 o   15.285   3.7513   2.2949   0.9619   1.0721   1.5667   4.2394   2.4914   11.706   4.5939   18.865   5.9317 -7.158710 7.502614 
1 1 1   14   26   31 o   48.703   2.0971   24.689   1.4414   26.991   3.0259   22.595   2.7525   50.860   2.9748   46.546   2.9568 4.314114 4.194267 
1 1 1   14   26   32 o   10.060   3.1967  -0.4455   0.9447  -1.0537   2.1995   0.0123   1.6558   10.133   4.6684   9.9865   4.3682 0.1461439 6.393337 
1 1 1   14   26   33 o   11.748   3.3117   0.2906   0.9917  -2.4023   2.2364   2.4361   1.7818   8.9867   4.3134   14.509   5.0265 -5.521996 6.623497 
1 1 1   14   26   34 o   39.387   2.5297   16.953   1.4016   17.114   2.6634   16.773   2.9583   39.793   3.3466   38.981   3.7946 0.8123436 5.059490 
1 1 1   14   26   35 o   18.103   3.0592   3.0206   1.1145  -1.8278   2.0859   8.5832   2.3931   8.9468   4.2623   27.259   4.3895 -18.31242 6.118389 
1 1 1   14   27    0 o  167.349   2.6279  281.086   6.2033  309.369   12.592  253.624   12.227  175.670   3.5840  159.028   3.8442 16.64200 5.255733 
1 1 1   14   27    1 o  194.628   2.3574  378.027   5.9651  386.439   15.713  372.879   9.6154  196.273   4.0029  192.984   2.4912 3.289459 4.714821 
1 1 1   14   27    2 o  176.586   1.7240  311.697   4.2957  325.042   9.0378  299.609   8.1869  180.177   2.5080  172.996   2.3662 7.180710 3.448072 
1 1 1   14   27    3 o   58.405   1.0390   34.120   0.8522   34.225   1.8309   34.029   1.5944   58.488   1.5652   58.323   1.3668 0.1647758 2.078017 
1 1 1   14   27    4 o  189.277   1.8861  357.906   5.0324  378.516   10.703  339.616   9.4986  194.398   2.7528  184.156   2.5790 10.24196 3.772129 
1 1 1   14   27    5 o  189.640   1.8935  359.775   5.0725  382.356   10.515  338.731   9.7997  195.380   2.6910  183.899   2.6644 11.48061 3.786912 
1 1 1   14   27    6 o   77.858   1.1541   60.926   1.2616   56.021   2.6204   65.480   2.4330   74.819   1.7512   80.897   1.5038 -6.077972 2.308223 
1 1 1   14   27    7 o   27.410   1.5591   7.5868   0.5972   6.4758   1.2227   8.6477   1.1674   25.428   2.4041   29.392   1.9859 -3.963455 3.118247 
1 1 1   14   27    8 o  205.751   2.1308  424.834   6.1756  416.114   12.924  432.814   11.827  203.698   3.1723  207.803   2.8458 -4.104965 4.261687 
1 1 1   14   27    9 o  187.187   1.9994  350.293   5.2758  372.901   11.234  330.277   9.9471  192.852   2.9127  181.523   2.7399 11.32867 3.998848 
1 1 1   14   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   27   11 o   30.570   1.5396   9.4161   0.6401   13.566   1.4039   5.9382   1.1766   36.803   1.9073   24.337   2.4172 12.46543 3.079133 
1 1 1   14   27   12 o   36.444   1.4512   13.186   0.7417   15.575   1.6435   11.222   1.3517   39.423   2.0845   33.465   2.0195 5.957325 2.902324 
1 1 1   14   27   13 o   26.824   1.7408   7.2129   0.6590   6.5065   1.2749   7.9688   1.3640   25.464   2.5033   28.184   2.4198 -2.719679 3.481613 
1 1 1   14   27   14 o   66.918   1.3304   44.873   1.2576   44.489   2.4422   45.281   2.5928   66.627   1.8328   67.210   1.9289 -0.5829391 2.660753 
1 1 1   14   27   15 o   86.200   1.3387   74.067   1.6180   80.271   3.5758   68.939   2.9553   89.466   1.9984   82.935   1.7817 6.531067 2.677331 
1 1 1   14   27   16 o   12.094   3.1563   1.1669   0.7128   1.3548   1.4930   0.9953   1.3640   12.654   4.5793   11.534   4.3451 1.120214 6.312631 
1 1 1   14   27   17 o   35.445   1.4241   12.752   0.6987   11.256   1.5114   14.039   1.2995   33.472   2.2577   37.418   1.7364 -3.945171 2.848234 
1 1 1   14   27   18 o   40.601   1.6219   16.699   0.9208   19.452   1.8340   13.922   1.8493   44.007   2.0838   37.195   2.4860 6.811474 3.243798 
1 1 1   14   27   19 o   71.000   1.3143   50.702   1.3163   54.273   2.6112   47.072   2.6542   73.538   1.7754   68.463   1.9384 5.075478 2.628607 
1 1 1   14   27   20 o   66.126   1.2249   43.853   1.1426   44.682   2.3962   43.097   2.1842   66.714   1.7958   65.538   1.6664 1.176270 2.449857 
1 1 1   14   27   21 o   52.696   1.4875   28.050   1.0962   29.301   2.0521   26.616   2.3531   53.992   1.9004   51.400   2.2890 2.592037 2.975071 
1 1 1   14   27   22 o   50.737   1.5593   25.855   1.1125   27.378   2.4084   24.548   2.0675   52.101   2.3113   49.373   2.0937 2.728024 3.118601 
1 1 1   14   27   23 o   39.922   1.9773   16.149   1.1145   15.397   2.1350   16.970   2.3316   38.963   2.7399   40.880   2.8518 -1.917828 3.954678 
1 1 1   14   27   24 o   13.678   3.3609   1.7111   0.7995   0.9738   1.4285   2.6481   1.8155   11.477   4.4107   15.878   5.0722 -4.400491 6.721723 
1 1 1   14   27   25 o   45.159   1.7175   20.790   1.0876   19.541   2.2948   21.916   2.0675   43.808   2.6191   46.510   2.2226 -2.702019 3.435055 
1 1 1   14   27   26 o   80.348   1.6270   65.865   1.8342   71.507   3.5482   59.827   3.7970   84.023   2.1114   76.673   2.4761 7.350197 3.254086 
1 1 1   14   27   27 o   15.811   3.9727   2.1280   1.2434   3.7540   2.0521  -0.3717   3.1549   18.283   5.3031   13.339   5.9167 4.943556 7.945425 
1 1 1   14   27   28 f   33.952   1.8487   11.829   0.8849   11.993   1.7019   11.652   1.8432   34.238   2.4854   33.666   2.7375 0.5711937 3.697419 
1 1 1   14   27   29 o   19.844   3.6976   4.5628   1.0505   4.6725   1.9599   4.4360   2.2641   20.224   4.8918   19.464   5.5460 0.7600574 7.395148 
1 1 1   14   27   30 o   36.539   2.3254   13.880   1.1887   11.898   2.1350   16.371   2.6819   33.694   3.1683   39.384   3.4048 -5.689774 4.650837 
1 1 1   14   27   31 o   26.684   2.8293   8.0701   0.9821   5.5972   2.0490   10.346   1.8862   21.972   4.7954   31.396   3.0039 -9.424152 5.658528 
1 1 1   14   27   32 o   31.805   2.2242   10.764   0.9912   10.257   2.1043   11.216   1.8739   30.941   3.4006   32.670   2.8679 -1.729357 4.448466 
1 1 1   14   27   33 o   28.960   3.0764   9.6987   1.1887   11.373   2.2733   7.8643   2.4914   32.344   3.5142   25.576   5.0504 6.768026 6.152744 
1 1 1   14   27   34 o   23.604   3.6871   6.9109   1.1955   7.2499   2.5068   6.6017   2.2856   24.051   5.3513   23.157   5.0737 0.8935642 7.374177 
1 1 1   14   27   35 o   14.637   3.8599   2.5382   1.0963   1.8616   2.4177   3.0996   2.0060   13.628   5.5752   15.645   5.3396 -2.017421 7.719756 
1 1 1   14   28    0 o   71.347   2.2752   50.813   2.2870   57.155   4.8845   45.229   4.3008   75.515   3.2341   67.178   3.2010 8.337128 4.550380 
1 1 1   14   28    1 o   86.366   2.1798   74.808   2.6588   70.088   5.3023   79.556   5.3330   83.626   3.1702   89.106   2.9925 -5.480217 4.359515 
1 1 1   14   28    2 o  119.814   1.2972  143.371   2.1940  133.739   4.1933  153.941   4.6019  115.603   1.8137  124.024   1.8552 -8.421875 2.594455 
1 1 1   14   28    3 f  230.928   2.1918  533.888   7.1510  564.437   14.807  505.356   13.830  237.306   3.1198  224.550   3.0795 12.75620 4.383692 
1 1 1   14   28    4 o  146.120   1.5581  213.770   3.2194  209.105   6.4082  218.480   6.4696  144.516   2.2171  147.723   2.1898 -3.206558 3.116211 
1 1 1   14   28    5 o   53.931   1.0888   28.845   0.8139   31.337   1.8862   26.954   1.4316   55.959   1.6853   51.904   1.3790 4.054962 2.177648 
1 1 1   14   28    6 o   9.6498   3.1355  -1.4606   0.9727  -1.1213   2.0521  -1.7664   1.8493   10.318   4.6638   8.9817   4.1923 1.336308 6.271073 
1 1 1   14   28    7 o  154.191   1.7038  238.251   3.7133  229.288   7.4281  247.210   7.4250  151.285   2.4550  157.097   2.3632 -5.811737 3.407589 
1 1 1   14   28    8 o   71.825   1.5566   51.806   1.5602   50.206   3.4068   53.158   2.8785   70.787   2.4064   72.862   1.9753 -2.074516 3.113280 
1 1 1   14   28    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   28   10 o   76.340   1.2640   57.744   1.3476   65.501   3.0597   51.637   2.4084   80.866   1.8918   71.813   1.6769 9.053703 2.528040 
1 1 1   14   28   11 o   45.953   1.2265   21.162   0.7964   20.423   1.6067   21.888   1.5790   45.155   1.7790   46.751   1.6887 -1.595596 2.452915 
1 1 1   14   28   12 o   36.246   1.3891   13.230   0.7072   11.667   1.4316   14.755   1.3978   34.116   2.0981   38.377   1.8211 -4.260685 2.778183 
1 1 1   14   28   13 o   77.488   1.2475   60.051   1.3644   65.621   2.8539   54.949   2.6143   80.924   1.7633   74.051   1.7652 6.872406 2.495016 
1 1 1   14   28   14 o   48.820   1.2836   23.879   0.8857   24.459   1.8186   23.329   1.7265   49.396   1.8409   48.244   1.7893 1.151794 2.567163 
1 1 1   14   28   15 o   24.856   2.0099   6.2139   0.7061   6.4850   1.4500   5.9566   1.3763   25.383   2.8562   24.329   2.8285 1.054533 4.019711 
1 1 1   14   28   16 o   65.845   1.3436   43.502   1.2466   43.380   2.6204   43.613   2.3777   65.746   1.9928   65.944   1.8028 -0.1979065 2.687286 
1 1 1   14   28   17 o   36.201   1.7030   13.156   0.8567   13.415   1.9323   12.948   1.5391   36.500   2.6470   35.902   2.1434 0.5978928 3.406015 
1 1 1   14   28   18 o   77.339   1.3259   60.056   1.4497   60.380   2.8631   59.723   2.9368   77.556   1.8458   77.123   1.9040 0.4328308 2.651854 
1 1 1   14   28   19 o   40.884   1.6029   16.784   0.9172   16.438   1.6835   17.197   2.0152   40.442   2.0813   41.326   2.4382 -0.8840599 3.205759 
1 1 1   14   28   20 o   19.147   3.1912   3.8561   0.8391   3.2686   1.4868   4.6172   1.9261   17.518   4.2755   20.776   4.7387 -3.257793 6.382415 
1 1 1   14   28   21 o   22.350   3.0442   5.5389   0.9408   8.7183   1.8770   2.3439   1.8862   29.299   3.2031   15.400   5.1777 13.89941 6.088399 
1 1 1   14   28   22 o   40.831   1.8216   16.778   1.0454   14.266   1.9446   19.698   2.2610   37.543   2.5898   44.120   2.5623 -6.576920 3.643155 
1 1 1   14   28   23 o   33.666   1.9217   11.446   0.9102   13.093   1.9692   10.030   1.6927   35.900   2.7425   31.431   2.6927 4.469519 3.843446 
1 1 1   14   28   24 o   66.679   1.6145   45.027   1.5129   45.078   2.8447   44.968   3.2317   66.774   2.1301   66.584   2.4268 0.1900177 3.229051 
1 1 1   14   28   25 o   70.359   1.5467   49.670   1.5047   54.331   3.5174   46.184   2.6296   73.117   2.4053   67.600   1.9450 5.516861 3.093315 
1 1 1   14   28   26 o   19.940   3.3062   4.3547   0.9323   2.7863   1.7172   6.2177   2.0398   15.991   4.9041   23.889   4.4355 -7.898047 6.612376 
1 1 1   14   28   27 o   50.146   1.7355   25.735   1.2187   31.030   2.5313   20.819   2.3501   55.199   2.2929   45.094   2.6057 10.10420 3.470932 
1 1 1   14   28   28 o   17.677   2.9216   3.2380   0.8195   6.1993   1.8401   0.8602   1.4776   24.191   3.8033   11.163   4.4359 13.02780 5.843152 
1 1 1   14   28   29 o   13.889   3.7874   1.4585   1.1099   3.0351   2.3224   0.0154   2.1258   16.469   5.7355   11.308   4.9479 5.160558 7.574799 
1 1 1   14   28   30 o   50.545   1.8163   26.245   1.2889   28.195   2.8232   24.607   2.3716   52.178   2.7053   48.911   2.4244 3.267303 3.632670 
1 1 1   14   28   31 o   19.668   3.3854   4.5801   0.9467   5.5357   1.8340   3.5604   1.9569   22.072   4.3083   17.264   5.2232 4.807714 6.770751 
1 1 1   14   28   32 o   23.448   3.5005   6.4274   1.1074   4.9766   1.9261   8.3896   2.6051   20.439   4.7904   26.457   5.1053 -6.018486 7.000912 
1 1 1   14   28   33 o   16.676   3.8947   3.3020   1.0644   2.1074   1.8616   4.8968   2.4852   13.864   5.1039   19.489   5.8843 -5.625157 7.789425 
1 1 1   14   28   34 o   13.864   3.8342   1.6745   1.1062   2.5866   1.5636  -0.5315   3.7816   14.683   4.7089   13.045   6.0524 1.637962 7.668478 
1 1 1   14   29    0 o   82.930   2.1695   68.675   2.5327   73.875   5.4589   64.174   4.7247   85.841   3.1797   80.020   2.9522 5.820442 4.338902 
1 1 1   14   29    1 o   54.275   2.3797   29.484   1.8217   28.121   3.4560   31.003   3.8523   52.956   3.2631   55.594   3.4647 -2.637280 4.759378 
1 1 1   14   29    2 o   95.615   1.5680   92.266   1.8593   89.073   5.2009   94.043   2.8938   94.283   2.7581   96.947   1.4925 -2.664330 3.136050 
1 1 1   14   29    3 f   48.646   1.4935   23.679   1.4531   23.679   1.4531  ?   ?    48.646   1.4935  ?   ?       ?      ? 
1 1 1   14   29    4 o   63.884   1.1079   40.664   0.9874   42.679   2.2149   39.042   1.7818   65.302   1.6959   62.465   1.4262 2.837002 2.215871 
1 1 1   14   29    5 o   17.945   2.3134   3.2786   0.5572   3.3823   1.3025   3.2010   0.9738   18.018   3.7395   17.871   2.7246 0.1470356 4.626807 
1 1 1   14   29    6 o   87.058   1.4215   74.838   1.7098   84.505   4.0397   67.744   2.9645   91.853   2.1990   82.262   1.8018 9.590469 2.842925 
1 1 1   14   29    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   29    8 o   88.843   1.4961   78.956   1.8729   76.542   3.5389   81.669   3.9782   87.411   2.0243   90.276   2.2034 -2.865372 2.992111 
1 1 1   14   29    9 o  105.933   1.4100  111.326   2.0764  122.889   4.7800  102.445   3.6710  110.731   2.1584  101.135   1.8149 9.596397 2.820029 
1 1 1   14   29   10 o   81.531   1.2367   64.732   1.3787   79.844   3.4191   54.522   2.3101   89.271   1.9150   73.792   1.5653 15.47881 2.473364 
1 1 1   14   29   11 o   62.001   1.1383   38.410   0.9952   40.557   2.1105   36.495   1.8831   63.634   1.6583   60.369   1.5597 3.264545 2.276517 
1 1 1   14   29   12 o   56.672   1.1847   31.960   0.9322   34.136   2.1381   30.278   1.6527   58.360   1.8318   54.983   1.5029 3.376839 2.369478 
1 1 1   14   29   13 o   21.283   2.2852   4.6140   0.6671   5.5910   1.4223   3.7509   1.2564   23.568   3.0175   18.997   3.4327 4.570841 4.570447 
1 1 1   14   29   14 o   80.934   1.2844   65.675   1.4699   67.390   2.9614   63.984   2.9184   81.985   1.8061   79.883   1.8267 2.101578 2.568771 
1 1 1   14   29   15 o   94.767   1.4334   90.375   1.9112   94.980   3.6864   85.417   3.9690   97.302   1.8943   92.231   2.1517 5.071060 2.866718 
1 1 1   14   29   16 o   68.926   1.3682   47.588   1.3302   45.419   2.5252   50.003   2.8109   67.277   1.8767   70.575   1.9914 -3.297630 2.736368 
1 1 1   14   29   17 o   47.025   1.3936   22.383   0.9062   20.702   2.0060   23.768   1.6527   45.376   2.2104   48.674   1.6977 -3.298149 2.787178 
1 1 1   14   29   18 o   64.162   1.3489   41.303   1.2227   42.741   2.5344   39.964   2.3624   65.235   1.9425   63.090   1.8722 2.145206 2.697896 
1 1 1   14   29   19 o   37.291   1.7791   14.036   0.9370   13.185   1.8739   14.887   1.8739   36.150   2.5919   38.432   2.4380 -2.281895 3.558287 
1 1 1   14   29   20 o   53.062   1.5465   28.682   1.1415   33.574   2.2333   23.568   2.3347   57.784   1.9325   48.340   2.4149 9.444233 3.092941 
1 1 1   14   29   21 o   12.828   3.5203   1.1270   0.9176   1.5391   1.8954   0.7404   1.7787   13.701   5.1298   11.956   4.8223 1.744708 7.040578 
1 1 1   14   29   22 o   31.638   1.8868   10.089   0.8322   12.958   1.8248   7.6831   1.5299   35.767   2.5509   27.508   2.7807 8.258533 3.773512 
1 1 1   14   29   23 o   13.184   3.2533   1.1329   0.7731  -0.2918   1.2472   3.4560   2.0337   8.5306   3.7600   17.838   5.3103 -9.307135 6.506695 
1 1 1   14   29   24 o   48.653   1.6238   23.906   1.1121   26.186   2.4023   21.940   2.0705   50.782   2.3653   46.524   2.2252 4.257935 3.247519 
1 1 1   14   29   25 o   27.351   3.0084   7.9988   1.1233   8.3374   2.1074   7.6124   2.4054   28.302   3.7231   26.400   4.7267 1.901833 6.016873 
1 1 1   14   29   26 f   30.970   2.2183   9.9118   0.9708   9.4556   1.9415   10.368   1.9415   30.233   3.2109   31.706   3.0617 -1.473034 4.436657 
1 1 1   14   29   27 o   19.923   3.6989   4.5394   1.0859   5.9382   2.1903   3.1642   2.1535   22.968   4.9113   16.877   5.5324 6.091679 7.397858 
1 1 1   14   29   28 o   21.876   3.4090   5.4361   1.0350   4.6172   2.2979   6.1071   1.8831   19.834   5.5668   23.918   3.9367 -4.083605 6.818086 
1 1 1   14   29   29 o   22.141   3.7432   5.6989   1.1348   5.4221   1.9876   6.0672   2.6450   21.825   4.6884   22.457   5.8365 -0.6319427 7.486370 
1 1 1   14   29   30 o   38.931   2.1886   15.922   1.1987   16.509   2.5713   15.409   2.2456   39.499   3.2549   38.363   2.9268 1.136009 4.377261 
1 1 1   14   29   31 o   20.773   3.7100   5.2444   1.0799   5.5634   1.8801   4.8138   2.5375   22.013   4.4261   19.534   5.9554 2.478874 7.420053 
1 1 1   14   29   32 o   11.607   3.4666   0.7561   0.9748   0.8264   1.8278   0.6758   2.0890   11.475   4.7866   11.739   5.0158 -0.2639799 6.933228 
1 1 1   14   29   33 o   20.536   3.4641   5.1424   1.0152   7.2223   2.1903   3.3454   1.8924   24.676   4.6093   16.396   5.1724 8.280291 6.928193 
1 1 1   14   29   34 o   16.164   3.7660   3.1741   0.9877   1.9907   1.6927   4.8323   2.3716   13.271   4.8687   19.057   5.7470 -5.786425 7.532044 
1 1 1   14   30    0 o   30.188   4.0467   9.5547   1.6700   12.792   3.3915   6.4143   3.2901   35.647   4.7571   24.729   6.5478 10.91745 8.093461 
1 1 1   14   30    1 o  113.813   2.3013  130.033   3.6973  141.177   7.4926  119.178   7.2991  118.640   3.1577  108.985   3.3487 9.654930 4.602669 
1 1 1   14   30    2 o   88.410   2.3691   78.169   2.9441   82.621   6.3867   74.361   5.4620   90.722   3.5199   86.099   3.1720 4.623711 4.738257 
1 1 1   14   30    3 o   36.181   1.3893   12.697   0.6874   16.171   1.7111   10.365   1.1489   40.184   2.1291   32.178   1.7853 8.005630 2.778544 
1 1 1   14   30    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   30    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   30    6 o   60.490   1.0876   36.628   0.9294   36.606   1.9077   36.649   1.8125   60.470   1.5774   60.509   1.4977 -0.3871155E-01 2.175144 
1 1 1   14   30    7 o   36.132   1.2415   13.207   0.6182   11.996   1.3732   14.199   1.1244   34.603   1.9842   37.661   1.4927 -3.058125 2.482968 
1 1 1   14   30    8 o   69.574   1.1853   48.368   1.1604   50.264   2.4914   46.716   2.1719   70.842   1.7584   68.306   1.5898 2.536438 2.370575 
1 1 1   14   30    9 o   42.863   1.4997   18.815   0.8759   12.718   1.7172   25.163   1.7879   35.607   2.4114   50.119   1.7836 -14.51289 2.999387 
1 1 1   14   30   10 o   46.006   1.2545   21.292   0.8078   20.088   1.7234   22.355   1.5206   44.769   1.9248   47.244   1.6094 -2.474842 2.508934 
1 1 1   14   30   11 o   98.988   1.3661   98.118   1.9099  105.637   3.9598   91.112   3.6895  102.647   1.9288   95.329   1.9351 7.318306 2.732240 
1 1 1   14   30   12 o   21.997   2.1423   4.8728   0.6626   5.6740   1.3763   4.1288   1.2780   23.747   2.8977   20.246   3.1561 3.501562 4.284563 
1 1 1   14   30   13 o   55.917   1.2380   31.423   0.9735   29.946   2.0367   32.775   1.8647   54.646   1.8636   57.188   1.6303 -2.542095 2.476063 
1 1 1   14   30   14 o   37.697   1.5394   14.185   0.8160   12.291   1.5145   16.398   1.7695   34.985   2.1645   40.408   2.1895 -5.422909 3.078766 
1 1 1   14   30   15 o   22.943   2.1449   5.2982   0.6932   4.6080   1.3179   6.0641   1.4623   21.367   3.0840   24.518   2.9820 -3.151917 4.289897 
1 1 1   14   30   16 o   14.003   3.3039   1.9074   0.7680   1.9476   1.5483   1.8678   1.5237   14.119   4.6910   13.888   4.6536 0.2308149 6.607724 
1 1 1   14   30   17 o   57.211   1.4294   32.850   1.1546   33.906   2.4084   31.878   2.2180   58.086   2.0732   56.336   1.9685 1.749912 2.858889 
1 1 1   14   30   18 o   57.562   1.3955   33.354   1.1305   32.296   2.3685   34.320   2.1627   56.669   2.0898   58.454   1.8499 -1.784752 2.790924 
1 1 1   14   30   19 o   30.705   1.8680   9.4859   0.8078   10.798   1.7234   8.3282   1.5206   32.696   2.6354   28.713   2.6480 3.983219 3.735948 
1 1 1   14   30   20 o   21.261   3.1374   4.7817   0.9328   6.2484   1.9323   3.4130   1.8033   24.687   3.9135   17.834   4.9050 6.853251 6.274900 
1 1 1   14   30   21 o   35.626   1.9781   12.640   0.9795   15.698   2.2856   10.346   1.7142   39.305   2.9075   31.947   2.6828 7.357504 3.956138 
1 1 1   14   30   22 o   30.374   2.3847   9.5427   1.0106   11.158   2.0029   7.8981   2.0398   33.063   3.0290   27.684   3.6841 5.379299 4.769394 
1 1 1   14   30   23 o   70.237   1.4992   49.981   1.4860   53.133   2.9491   46.780   2.9952   72.505   2.0337   67.969   2.2033 4.535118 2.998474 
1 1 1   14   30   24 o   48.518   1.7831   23.997   1.2210   25.350   2.4177   22.616   2.4668   49.935   2.4208   47.100   2.6187 2.835163 3.566199 
1 1 1   14   30   25 o   16.517   3.5314   2.9631   0.9360   3.8891   1.7295   1.8708   2.0398   18.731   4.6359   14.303   5.3283 4.427958 7.062703 
1 1 1   14   30   26 o   20.743   3.3498   4.8256   0.9482   4.5251   2.1658   5.0596   1.6865   19.919   5.3301   21.567   4.0590 -1.648167 6.699633 
1 1 1   14   30   27 o   12.903   3.4048   1.1859   0.8736  -0.1352   1.5421   2.9123   2.0152   9.6142   4.2104   16.193   5.3519 -6.578465 6.809508 
1 1 1   14   30   28 o   15.101   3.6595   2.4557   0.9352   2.1105   2.3071   2.6911   1.5729   14.751   5.6235   15.452   4.6843 -0.7012463 7.318972 
1 1 1   14   30   29 o   22.460   3.3491   5.7382   1.0397   6.2822   1.9384   5.1087   2.2426   24.124   4.0176   20.796   5.3596 3.328421 6.698219 
1 1 1   14   30   30 o   36.848   1.9862   14.210   1.0335   14.229   2.1320   14.193   2.0060   36.820   2.8951   36.875   2.7200 -0.5456161E-01 3.972429 
1 1 1   14   30   31 o   13.740   3.7472   1.7632   1.0818   2.6757   1.9231   0.5898   2.4730   15.109   5.2232   12.370   5.3744 2.739296 7.494430 
1 1 1   14   30   32 o   36.987   2.1085   14.532   1.1004   15.855   2.2303   13.243   2.1719   38.722   2.8799   35.252   3.0806 3.469795 4.217063 
1 1 1   14   30   33 o   24.125   3.2294   6.8727   1.0298   6.7246   2.4576   6.9796   1.7725   23.041   5.4180   25.209   3.5156 -2.168150 6.458715 
1 1 1   14   31    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   31    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   31    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   31    3 o   98.032   1.6953   96.221   3.3239   96.221   3.3239  ?   ?    98.032   1.6953  ?   ?       ?      ? 
1 1 1   14   31    4 o   12.616   2.9883   1.2988   0.6478   2.0275   0.9492  -0.2673   2.0398   13.925   3.4270   11.307   4.8964 2.618348 5.976525 
1 1 1   14   31    5 o   99.989   1.3019  100.243   1.8355   97.717   3.8062  102.595   3.5451   98.764   1.9269  101.215   1.7513 -2.450966 2.603837 
1 1 1   14   31    6 f  103.304   1.3942  106.985   2.0352  101.975   4.0704  111.996   4.0704  100.879   2.0175  105.729   1.9249 -4.850174 2.788452 
1 1 1   14   31    7 o   84.543   1.2442   71.559   1.4862   72.978   3.0659   70.223   2.8846   85.354   1.7960   83.733   1.7225 1.621193 2.488474 
1 1 1   14   31    8 o   78.424   1.2320   61.477   1.3582   63.701   2.9307   59.557   2.5313   79.735   1.8378   77.113   1.6413 2.621910 2.464010 
1 1 1   14   31    9 o   67.716   1.2291   45.739   1.1685   48.909   2.5590   43.076   2.1504   69.858   1.8316   65.574   1.6397 4.284050 2.458282 
1 1 1   14   31   10 o   76.772   1.2885   58.089   1.3727   68.570   3.2195   50.298   2.3931   82.696   1.9466   70.849   1.6889 11.84656 2.577087 
1 1 1   14   31   11 o   12.962   2.7507   1.5768   0.5961   2.7310   1.2319   0.4946   1.1551   16.116   3.8658   9.8078   3.9142 6.307699 5.501407 
1 1 1   14   31   12 o   66.979   1.3191   44.981   1.2492   43.837   2.4576   46.163   2.5405   66.115   1.8586   67.844   1.8723 -1.729538 2.638177 
1 1 1   14   31   13 f   51.958   1.3780   27.250   1.0026   24.730   2.0982   29.556   1.9200   49.629   2.1139   54.288   1.7683 -4.659794 2.755991 
1 1 1   14   31   14 o   77.442   1.4341   60.212   1.5678   60.356   3.2502   60.079   3.0290   77.520   2.0963   77.364   1.9576 0.1562576 2.868271 
1 1 1   14   31   15 o   42.085   1.4569   17.794   0.8647   17.781   1.6589   17.808   1.8063   42.077   1.9713   42.093   2.1457 -0.1599884E-01 2.913724 
1 1 1   14   31   16 o   87.759   1.4778   77.620   1.8200   80.781   3.4499   74.090   3.8523   89.689   1.9232   85.829   2.2442 3.859985 2.955530 
1 1 1   14   31   17 o   15.260   3.3958   2.0885   0.9053   3.3884   1.3732  -0.4270   2.6573   17.889   3.9441   12.630   5.5290 5.258861 6.791605 
1 1 1   14   31   18 o   26.669   2.0966   7.1636   0.7842   6.6970   1.4346   7.7261   1.7295   25.736   2.7872   27.603   3.1329 -1.866823 4.193293 
1 1 1   14   31   19 o   48.473   1.4732   23.124   0.9835   28.029   2.3777   19.664   1.6773   52.729   2.2547   44.217   1.8967 8.511631 2.946343 
1 1 1   14   31   20 o   19.273   2.6131   3.6850   0.7430   8.0794   1.8248   0.6666   1.2534   28.150   3.2412   10.396   4.0998 17.75341 5.226251 
1 1 1   14   31   21 o   24.605   2.8537   6.3457   0.9717   6.8536   1.9907   5.8614   1.8985   25.766   3.8629   23.443   4.2014 2.323835 5.707343 
1 1 1   14   31   22 o   14.191   2.9299   1.8348   0.7276   3.8461   1.5514   0.0584   1.3701   18.857   4.2198   9.5250   4.0658 9.331798 5.859762 
1 1 1   14   31   23 o   44.638   1.7620   20.612   1.0851   24.779   2.1105   16.202   2.2333   49.463   2.1334   39.814   2.8047 9.649273 3.523909 
1 1 1   14   31   24 o   54.099   1.8053   30.019   1.3649   36.062   2.7863   24.217   2.6757   59.552   2.3394   48.647   2.7501 10.90504 3.610548 
1 1 1   14   31   25 o   21.816   2.9823   5.3788   0.8856   2.9983   1.8217   7.6308   1.7234   16.474   5.0507   27.158   3.1729 -10.68377 5.964660 
1 1 1   14   31   26 o   15.080   3.7112   1.9248   1.0748  -0.0952   2.0029   4.2639   2.3194   10.967   4.8006   19.192   5.6608 -8.224677 7.422329 
1 1 1   14   31   27 o   22.753   3.0612   5.5560   0.9486   3.2440   1.6374   8.7398   2.2548   16.913   4.6836   28.592   3.9432 -11.67841 6.122474 
1 1 1   14   31   28 o   17.258   3.7126   3.4407   1.0103   2.6726   2.1965   4.0950   1.8708   15.678   5.5661   18.837   4.9146 -3.159090 7.425255 
1 1 1   14   31   29 o   30.080   3.1643   10.249   1.2771   7.7814   2.5405   12.743   2.5682   25.780   5.1091   34.381   3.7349 -8.601345 6.328654 
1 1 1   14   31   30 o   14.653   3.7218   2.3864   0.9837   2.5129   2.0275   2.2671   1.9108   14.938   5.3433   14.367   5.1824 0.5711622 7.443610 
1 1 1   14   31   31 o   23.043   3.6528   6.6350   1.2415   3.6710   2.5252   9.5017   2.4422   17.029   5.9758   29.056   4.2026 -12.02725 7.305618 
1 1 1   14   31   32 o   16.707   3.7609   3.5072   1.0001   3.4437   2.1289   3.5635   1.8862   16.503   5.5007   16.911   5.1304 -0.4083633 7.521881 
1 1 1   14   31   33 o   11.725   3.8383  -1.0227   1.5290   0.4116   2.5068  -3.2655   3.9199   11.946   5.2896   11.503   5.5634 0.4431458 7.676670 
1 1 1   14   32    0 o   52.659   2.4440   28.335   1.7706   36.505   3.5973   20.416   3.4867   60.292   2.9832   45.025   3.8719 15.26695 4.887906 
1 1 1   14   32    1 o   97.805   2.5008   96.229   3.4565   96.409   7.0748   96.058   6.7584   97.881   3.6140   97.729   3.4577 0.1521454 5.001671 
1 1 1   14   32    2 o   99.903   2.2232  100.451   3.1326  105.072   6.1286   95.619   6.4082  102.279   2.9960   97.527   3.2854 4.752411 4.446321 
1 1 1   14   32    3 o   88.075   2.1434   77.935   2.6696   79.073   5.3483   76.800   5.3299   88.720   3.0142   87.431   3.0481 1.289116 4.286726 
1 1 1   14   32    4 o   18.136   1.6714   3.2326   0.3842   5.7569   0.9708   1.5790   0.6359   23.968   2.0251   12.304   2.6595 11.66405 3.342777 
1 1 1   14   32    5 o  109.359   1.3909  119.525   2.1410  125.534   4.5988  114.291   4.0059  111.913   2.0546  106.804   1.8753 5.108841 2.781788 
1 1 1   14   32    6 o   89.377   1.3498   79.281   1.6778   87.457   3.8554   72.981   2.9706   93.401   2.0639   85.353   1.7402 8.048149 2.699596 
1 1 1   14   32    7 o   55.635   1.1739   30.878   0.9056   32.139   2.0705   29.897   1.6097   56.630   1.8281   54.639   1.4730 1.990597 2.347746 
1 1 1   14   32    8 o  108.582   1.4614  117.680   2.2170  124.594   4.9551  112.082   4.0120  111.428   2.2235  105.735   1.8972 5.693283 2.922871 
1 1 1   14   32    9 o   35.634   1.3772   12.747   0.6919   12.396   1.4346   13.074   1.3363   35.154   2.0405   36.114   1.8502 -0.9595718 2.754388 
1 1 1   14   32   10 o   14.768   2.7789   2.2694   0.6277   3.2594   1.2012   1.1858   1.3148   17.665   3.5246   11.871   4.2972 5.793503 5.557804 
1 1 1   14   32   11 f   82.607   1.2836   68.422   1.4979   68.843   3.0843   68.023   2.9123   82.848   1.8614   82.365   1.7679 0.4830093 2.567148 
1 1 1   14   32   12 o   41.158   1.3986   17.019   0.8114   16.589   1.6865   17.418   1.5636   40.649   2.0745   41.667   1.8763 -1.018845 2.797196 
1 1 1   14   32   13 o   24.333   2.2647   5.9246   0.7712   7.3083   1.7111   4.7892   1.4039   26.896   3.1809   21.770   3.2244 5.126347 4.529345 
1 1 1   14   32   14 o   34.453   1.8157   11.931   0.8641   16.186   1.8954   8.3650   1.5882   40.107   2.3630   28.800   2.7573 11.30702 3.631318 
1 1 1   14   32   15 o   58.433   1.4700   34.084   1.1934   32.262   2.1197   36.431   2.7310   56.686   1.8697   60.181   2.2690 -3.494324 2.940072 
1 1 1   14   32   16 o   17.550   3.1452   2.9634   1.0012   5.5818   1.5944  -1.4561   2.6911   23.454   3.3990   11.646   5.2930 11.80714 6.290345 
1 1 1   14   32   17 o   29.943   2.0971   9.1655   0.8754   7.5295   1.7695   10.767   1.7326   27.236   3.2484   32.650   2.6533 -5.414391 4.194280 
1 1 1   14   32   18 o   31.900   1.9749   10.393   0.8788   11.671   1.6927   9.0132   1.8278   33.997   2.4894   29.803   3.0666 4.194294 3.949812 
1 1 1   14   32   19 o   15.129   3.1834   2.3287   0.7958   0.8847   1.8586   3.4099   1.3916   12.389   4.9573   17.868   3.9953 -5.478809 6.366880 
1 1 1   14   32   20 o   64.029   1.5738   41.481   1.4220   39.355   2.8907   43.539   2.7986   62.385   2.3169   65.673   2.1307 -3.288742 3.147664 
1 1 1   14   32   21 o   46.379   1.7776   21.834   1.1591   21.857   2.1842   21.808   2.4699   46.448   2.3512   46.310   2.6667 0.1379623 3.555175 
1 1 1   14   32   22 o   11.842   3.6288   0.0532   1.0477   0.5868   1.6159  -0.9308   2.9798   11.137   4.5574   12.546   5.6483 -1.409383 7.257585 
1 1 1   14   32   23 o   25.521   3.0595   6.9949   1.0687   8.2545   2.1780   5.7815   2.0982   28.112   3.8739   22.930   4.7366 5.182224 6.119019 
1 1 1   14   32   24 o   21.157   3.2999   4.8652   0.9436   5.9996   2.2211   4.0274   1.6404   23.193   4.9357   19.121   4.3813 4.071520 6.599759 
1 1 1   14   32   25 o   33.577   2.0502   11.176   0.9208   9.3143   1.4838   14.220   2.4269   30.181   2.4581   36.974   3.2819 -6.792917 4.100402 
1 1 1   14   32   26 o   12.917   3.7211   0.8594   1.0975  -0.2796   2.0521   2.1688   2.3593   10.813   4.7872   15.020   5.6983 -4.206589 7.442301 
1 1 1   14   32   27 o   23.084   3.0509   5.7504   0.9257   5.0964   1.5299   6.7523   2.3439   21.941   3.4862   24.226   5.0078 -2.284954 6.101784 
1 1 1   14   32   28 o   18.194   3.5240   3.8706   0.9701   5.0473   1.8924   2.6327   1.9907   21.005   4.6291   15.383   5.3146 5.622431 7.047916 
1 1 1   14   32   29 o   11.199   3.6072  -0.8307   1.2773  -0.0276   2.3808  -1.7603   2.7556   11.617   5.1480   10.781   5.0544 0.8363132 7.214476 
1 1 1   14   32   30 f   44.523   1.9018   20.826   1.1957   21.040   2.3286   20.601   2.4576   44.830   2.5971   44.216   2.7791 0.6138916 3.803701 
1 1 1   14   32   31 o   20.845   3.6336   5.4193   1.1382   6.9857   2.0521   3.4683   2.5559   24.994   4.1053   16.697   5.9965 8.296989 7.267164 
1 1 1   14   32   32 o   35.922   2.4555   14.146   1.2427   15.876   2.5467   12.497   2.4269   38.191   3.3342   33.652   3.6058 4.538517 4.911062 
1 1 1   14   33    0 o   78.133   2.1198   61.314   2.3406   62.620   4.8138   60.079   4.5558   78.935   3.0492   77.330   2.9457 1.604958 4.239659 
1 1 1   14   33    1 o   64.534   2.2443   42.004   2.0378   44.615   3.9506   39.223   4.2086   66.634   2.9644   62.435   3.3704 4.199459 4.488599 
1 1 1   14   33    2 o   71.934   2.2327   52.238   2.2565   55.852   4.3561   48.353   4.6817   74.555   2.9214   69.314   3.3772 5.241081 4.465429 
1 1 1   14   33    3 o   81.412   2.2140   66.720   2.5398   67.888   4.8722   65.449   5.3053   82.181   2.9643   80.643   3.2894 1.538109 4.428022 
1 1 1   14   33    4 o   70.441   1.7315   48.406   1.1669   47.002   1.5483   52.703   4.7370   68.530   1.1296   72.353   3.2736 -3.822456 3.462996 
1 1 1   14   33    5 o   56.169   1.0477   31.443   0.8260   33.774   1.8125   29.491   1.5176   58.067   1.5607   54.270   1.3982 3.797283 2.095369 
1 1 1   14   33    6 o   18.767   2.0584   3.7756   0.4976   2.5682   1.0813   4.8046   0.9216   15.649   3.5377   21.885   2.1055 -6.236192 4.116894 
1 1 1   14   33    7 o   11.054   3.0305   0.6978   0.6535  -0.1782   1.9139   1.1520   0.9923   11.022   4.7574   11.086   3.7554 -0.6390858E-01 6.060997 
1 1 1   14   33    8 o   33.041   1.5811   11.192   0.7164   8.2360   1.4531   14.067   1.4131   28.628   2.5378   37.454   1.8865 -8.826653 3.162173 
1 1 1   14   33    9 o   43.451   1.4205   18.825   0.8670   22.281   1.8831   15.876   1.6067   47.124   1.9980   39.777   2.0196 7.347351 2.840925 
1 1 1   14   33   10 o   22.941   2.2888   5.9694   0.6309   2.6819   1.3179   8.9887   1.2104   15.955   4.1066   29.927   2.0222 -13.97136 4.577539 
1 1 1   14   33   11 o   12.873   3.5351   1.0907   0.8989   0.8724   1.5575   1.3885   2.1258   11.740   4.5859   14.007   5.3812 -2.266087 7.070163 
1 1 1   14   33   12 o   65.515   1.2855   43.012   1.1887   44.664   2.4914   41.506   2.2733   66.709   1.8673   64.320   1.7672 2.389404 2.570965 
1 1 1   14   33   13 o   22.719   2.3942   5.1995   0.7508   5.4620   1.7449   5.0012   1.3179   23.185   3.7629   22.253   2.9611 0.9324875 4.788303 
1 1 1   14   33   14 o   35.607   1.7489   12.676   0.8750   14.586   1.9169   11.071   1.6097   38.053   2.5188   33.161   2.4271 4.891094 3.497878 
1 1 1   14   33   15 o   40.695   1.5584   16.736   0.8900   19.372   1.8002   14.159   1.7603   43.895   2.0506   37.495   2.3473 6.399570 3.116854 
1 1 1   14   33   16 f   41.808   1.6710   17.645   0.9833   20.103   2.0122   15.295   1.9231   44.675   2.2520   38.940   2.4692 5.734783 3.341948 
1 1 1   14   33   17 o   14.154   3.7262   1.1580   1.0985   2.6849   1.7572  -1.3885   2.9307   16.052   4.9685   12.255   5.5546 3.797429 7.452499 
1 1 1   14   33   18 f   42.041   1.7699   17.856   1.0490   15.759   2.0183   20.125   2.1842   39.464   2.5571   44.618   2.4477 -5.154015 3.539781 
1 1 1   14   33   19 o   56.208   1.5594   31.995   1.2347   29.368   2.5037   34.551   2.4361   53.896   2.3227   58.521   2.0814 -4.625248 3.118837 
1 1 1   14   33   20 f   55.182   1.7328   30.724   1.3409   28.864   2.4545   32.963   2.9553   53.398   2.2984   56.967   2.5938 -3.569958 3.465587 
1 1 1   14   33   21 o   12.809   3.2272   1.4846   0.7553   2.0029   1.3763   0.8540   1.6742   13.843   4.4156   11.774   4.7077 2.068865 6.454413 
1 1 1   14   33   22 o   20.952   3.1972   4.7796   0.9181   5.1364   1.6343   4.3223   2.0951   22.235   3.6751   19.670   5.2328 2.564449 6.394431 
1 1 1   14   33   23 o   25.179   3.2075   7.3441   1.0578   10.426   1.9999   3.8830   2.2456   31.784   3.1461   18.575   5.5905 13.20901 6.414919 
1 1 1   14   33   24 o   20.925   3.5601   4.9536   1.0503   6.0242   2.1381   3.9199   2.0644   23.267   4.7591   18.584   5.2960 4.682560 7.120109 
1 1 1   14   33   25 o   18.924   3.4415   3.9311   0.8756   3.3454   1.4100   4.8906   2.3101   17.368   4.1168   20.480   5.5160 -3.112133 6.882928 
1 1 1   14   33   26 o   13.951   3.9281   1.2875   1.2070   2.3747   1.9200  -0.5530   3.2502   14.882   5.2119   13.021   5.8783 1.860848 7.856103 
1 1 1   14   33   27 f   48.633   1.7604   24.606   1.1842   26.987   2.1995   21.830   2.5651   51.391   2.1400   45.874   2.7958 5.516609 3.520835 
1 1 1   14   33   28 o   10.812   3.4243  -1.0968   1.1092   0.8417   1.5882  -5.5849   3.6772   11.181   4.5373   10.443   5.1300 0.7384195 6.848665 
1 1 1   14   33   29 o   16.417   4.0513   3.0724   1.2349   1.4500   2.5344   4.6141   2.4084   13.666   5.6643   19.168   5.7937 -5.502445 8.102555 
1 1 1   14   33   30 o   25.807   2.6998   7.2937   0.9786   6.6908   1.8002   8.0118   2.1443   24.755   3.6360   26.858   3.9918 -2.102835 5.399555 
1 1 1   14   33   31 o   37.242   2.5373   15.503   1.2574   16.862   2.1903   13.670   2.9522   39.901   2.7447   34.584   4.2682 5.317352 5.074551 
1 1 1   14   33   32 f   35.388   2.5731   13.872   1.2768   13.225   2.3501   14.641   2.7955   34.729   3.3834   36.048   3.8775 -1.318489 5.146161 
1 1 1   14   34    0 o   97.734   2.4549   96.285   3.3928   98.258   6.8413   94.344   6.7307   98.729   3.4647   96.739   3.4788 1.989365 4.909831 
1 1 1   14   34    1 f   86.273   2.1972   74.941   2.6788   75.946   5.2715   73.903   5.4467   86.874   3.0340   85.672   3.1788 1.202538 4.394304 
1 1 1   14   34    2 o   71.154   2.2791   50.737   2.2733   61.910   4.9183   41.134   4.2271   78.415   3.1361   63.893   3.3079 14.52193 4.558229 
1 1 1   14   34    3 o   87.442   2.2336   77.310   2.7463   84.692   5.4006   69.673   5.5880   91.747   2.9432   83.138   3.3607 8.608849 4.467270 
1 1 1   14   34    4 o   33.815   1.7858   11.794   0.6763   12.300   0.9892   10.700   2.1381   35.047   1.4112   32.584   3.2809 2.462322 3.571534 
1 1 1   14   34    5 o   28.903   3.1332   8.2624   0.6930   8.0118   0.8663   9.2651   3.4652   28.281   1.5316   29.525   6.0764 -1.244289 6.266491 
1 1 1   14   34    6 o   10.746   2.5710   1.0533   0.4663   0.7004   1.1520   1.2933   0.7834   10.265   3.9574   11.226   3.2830 -0.9615822 5.141910 
1 1 1   14   34    7 o   15.658   2.4990   2.5746   0.5399   2.5682   1.1213   2.5805   1.0414   15.631   3.6495   15.685   3.4149 -0.5400181E-01 4.998052 
1 1 1   14   34    8 o   42.460   1.4077   17.883   0.8288   19.940   1.9292   16.334   1.4531   44.562   2.1646   40.357   1.8002 4.205082 2.815391 
1 1 1   14   34    9 o   20.084   2.4914   4.4147   0.6393   2.9276   1.4715   5.5572   1.1305   16.658   4.3644   23.511   2.4042 -6.852486 4.982821 
1 1 1   14   34   10 o   20.491   2.3812   4.3147   0.6673   5.2931   1.4039   3.4283   1.2718   22.899   3.0654   18.082   3.6446 4.816666 4.762300 
1 1 1   14   34   11 o   64.825   1.3707   42.126   1.2453   43.082   2.7187   41.318   2.2979   65.483   2.0759   64.167   1.7905 1.315598 2.741415 
1 1 1   14   34   12 o   29.544   1.7259   8.7870   0.7211   8.9610   1.4592   8.6170   1.4254   29.833   2.4456   29.256   2.4361 0.5775700 3.451895 
1 1 1   14   34   13 f   64.411   1.4319   41.204   1.2884   47.512   2.9276   36.246   2.3009   68.746   2.1293   60.076   1.9150 8.670029 2.863773 
1 1 1   14   34   14 o   29.262   2.1642   8.7479   0.8816   10.638   1.7818   6.8966   1.7449   32.455   2.7450   26.069   3.3467 6.386061 4.328395 
1 1 1   14   34   15 o   32.553   1.8770   10.767   0.8475   11.311   1.5514   10.113   1.8678   33.503   2.3153   31.603   2.9551 1.899960 3.754028 
1 1 1   14   34   16 o   71.883   1.5435   52.510   1.5321   56.046   2.7924   48.212   3.3946   74.658   1.8702   69.107   2.4560 5.550911 3.086978 
1 1 1   14   34   17 o   31.685   1.9078   10.123   0.8447   10.730   1.8862   9.6307   1.5299   32.509   2.9010   30.861   2.4786 1.648066 3.815667 
1 1 1   14   34   18 o   46.035   1.7389   21.758   1.1074   26.745   2.2057   16.730   2.2241   51.476   2.1424   40.594   2.7395 10.88174 3.477743 
1 1 1   14   34   19 o   65.978   1.6236   44.072   1.5143   44.651   2.9921   43.478   3.0659   66.433   2.2520   65.524   2.3395 0.9088974 3.247260 
1 1 1   14   34   20 f   14.799   3.5464   1.8481   0.9706   0.1075   1.7971   3.8922   2.1105   10.858   4.6462   18.741   5.3592 -7.883312 7.092885 
1 1 1   14   34   21 o   54.810   1.5294   30.575   1.1762   32.791   2.2610   28.173   2.4515   56.945   1.9852   52.675   2.3270 4.270214 3.058758 
1 1 1   14   34   22 o   14.766   3.3564   2.2580   0.8106   3.1027   1.7203   1.5053   1.5329   16.768   4.8528   12.763   4.6380 4.004743 6.712755 
1 1 1   14   34   23 o   41.800   1.9177   18.155   1.1112   14.758   2.2856   21.369   2.1627   37.817   3.0219   45.782   2.3619 -7.965019 3.835411 
1 1 1   14   34   24 o   11.546   3.4990   0.2672   1.0222   0.4116   2.0459   0.1229   2.0429   11.749   4.9902   11.344   4.9060 0.4049053 6.997925 
1 1 1   14   34   25 o   20.616   3.2169   4.8317   0.9091   5.3514   1.6865   4.2240   1.9722   22.098   3.9593   19.133   5.0712 2.965767 6.433750 
1 1 1   14   34   26 o   20.088   3.5121   4.6254   1.2694   7.7814   1.9814  -1.0015   3.5328   27.046   3.6630   13.130   5.9936 13.91678 7.024282 
1 1 1   14   34   27 o   45.214   1.7660   21.117   1.1264   21.682   2.3654   20.604   2.1504   45.737   2.5859   44.691   2.4059 1.045811 3.532037 
1 1 1   14   34   28 o   13.195   3.6372   1.5632   0.9503   0.9646   1.6282   2.4023   2.2825   11.456   4.6165   14.934   5.6218 -3.478321 7.274406 
1 1 1   14   34   29 o   13.015   3.7774   1.3289   1.1337   0.5837   2.4791   1.9569   2.0890   12.298   5.3623   13.733   5.3219 -1.435384 7.554886 
1 1 1   14   34   30 o   25.567   3.3615   7.7245   1.1786   9.9226   2.4730   5.7231   2.2518   29.668   4.1677   21.467   5.2754 8.201107 6.723061 
1 1 1   14   34   31 o   21.850   3.9719   6.2536   1.2390   6.8598   2.1842   5.4589   2.8631   23.882   4.7414   19.818   6.3735 4.063910 7.943726 
1 1 1   14   35    0 o  107.926   2.4836  117.522   3.7901  114.942   7.4772  120.174   7.6861  106.728   3.5029  109.125   3.5217 -2.396568 4.967210 
1 1 1   14   35    1 o   33.923   3.5231   12.322   1.5553   15.443   2.9276   8.7859   3.3178   39.093   3.7444   28.753   5.9689 10.34029 7.046194 
1 1 1   14   35    2 o  127.124   2.7208  163.326   4.8883  169.525   10.058  157.464   9.5109  129.456   3.8846  124.793   3.8107 4.663078 5.441638 
1 1 1   14   35    3 o   94.131   2.4571   89.520   3.2625   91.174   6.3099   87.749   6.7553   95.071   3.3185   93.191   3.6245 1.880615 4.914181 
1 1 1   14   35    4 o   76.079   2.3662   58.427   2.5449   59.333   5.0442   57.505   5.1364   76.686   3.2889   75.472   3.4029 1.214027 4.732468 
1 1 1   14   35    5 o   95.979   1.9447   90.606   1.9624   87.896   2.7126   97.696   7.0963   93.668   1.4480   98.291   3.6099 -4.622391 3.889437 
1 1 1   14   35    6 o   12.027   2.5356   1.4602   0.4512   1.6220   1.0875   1.3455   0.7711   12.655   3.9070   11.399   3.2329 1.255426 5.071141 
1 1 1   14   35    7 o   49.188   1.2073   24.229   0.8089   24.459   1.9261   24.063   1.3947   49.369   1.9508   49.008   1.4229 0.3608856 2.414595 
1 1 1   14   35    8 o   73.251   1.3049   53.679   1.3482   49.462   2.5528   58.399   2.8570   70.214   1.8179   76.287   1.8725 -6.072083 2.609791 
1 1 1   14   35    9 o   86.957   1.4027   75.933   1.7248   75.881   3.4806   75.983   3.4191   86.924   2.0021   86.989   1.9653 -0.6478119E-01 2.805453 
1 1 1   14   35   10 o   61.064   1.3768   37.418   1.1800   37.869   2.5498   37.030   2.1965   61.388   2.0768   60.740   1.8081 0.6478119 2.753584 
1 1 1   14   35   11 o   14.601   3.3982   1.6957   0.9282   3.1549   1.4438  -0.9308   2.5989   17.248   4.2153   11.953   5.3312 5.295037 6.796386 
1 1 1   14   35   12 o   39.996   1.3998   16.116   0.7887   14.549   1.5821   17.673   1.5729   38.043   2.0793   41.950   1.8747 -3.906761 2.799677 
1 1 1   14   35   13 o   40.083   1.5947   16.171   0.9036   16.878   1.8432   15.492   1.7725   40.941   2.2510   39.224   2.2595 1.717422 3.189451 
1 1 1   14   35   14 o   52.349   1.4935   27.437   1.1004   30.695   2.3808   24.637   2.0459   55.216   2.1559   49.482   2.0674 5.734432 2.986950 
1 1 1   14   35   15 o   83.221   1.5897   70.259   1.8542   79.125   3.6465   61.087   3.7724   88.652   2.0566   77.791   2.4247 10.86036 3.179446 
1 1 1   14   35   16 o   57.615   1.5734   33.482   1.2804   34.001   2.6481   32.996   2.4791   58.034   2.2815   57.196   2.1672 0.8372688 3.146726 
1 1 1   14   35   17 o   13.013   3.4872   1.1325   0.9350  -0.0737   2.0705   2.1258   1.7050   11.428   4.9406   14.598   4.9226 -3.170204 6.974387 
1 1 1   14   35   18 o   49.968   1.6519   25.251   1.1659   27.052   2.4177   23.575   2.2518   51.686   2.3388   48.251   2.3334 3.434910 3.303753 
1 1 1   14   35   19 o   18.711   3.4371   3.8506   0.9407   2.6941   1.8616   5.0319   1.9016   15.943   5.1406   21.479   4.5640 -5.535423 6.874248 
1 1 1   14   35   20 o   18.564   3.6514   3.8199   0.9990   3.2809   1.9753   4.3715   2.0214   17.302   5.2504   19.827   5.0758 -2.524782 7.302774 
1 1 1   14   35   21 o   13.863   4.0631   1.0707   1.1257   0.7711   1.6681   1.6927   3.4621   11.555   4.6661   16.171   6.6530 -4.615502 8.126134 
1 1 1   14   35   22 o   17.007   3.7657   3.0308   1.0066   1.7879   1.7295   4.7616   2.4084   13.649   4.9298   20.364   5.6938 -6.714956 7.531427 
1 1 1   14   35   23 o   21.269   3.6894   5.2053   1.1312   3.5604   2.2518   6.8659   2.2733   17.718   5.6477   24.821   4.7489 -7.102468 7.378897 
1 1 1   14   35   24 o   16.491   3.8085   3.0455   1.0346   3.5635   2.0183   2.5006   2.1228   17.607   5.3001   15.376   5.4705 2.231400 7.616954 
1 1 1   14   35   25 o   25.344   3.3571   7.2166   1.1375   7.2376   1.9907   7.1885   2.6542   26.000   3.8282   24.687   5.5160 1.313082 6.714242 
1 1 1   14   35   26 o   25.861   3.0933   7.5959   1.0633   9.1822   2.0122   5.8184   2.2548   29.435   3.4180   22.288   5.1567 7.146399 6.186641 
1 1 1   14   35   27 f   21.748   3.6285   5.7931   1.1617   7.5848   2.0890   3.5482   2.6173   26.337   3.9659   17.159   6.0776 9.177237 7.257098 
1 1 1   14   35   28 o   24.520   3.5297   7.1422   1.1767   6.5003   2.1965   7.8827   2.5344   23.412   4.8539   25.628   5.1258 -2.215361 7.059324 
1 1 1   14   35   29 o   30.663   3.2429   10.931   1.3110   15.127   2.7556   7.1240   2.5006   37.191   3.7046   24.134   5.3236 13.05680 6.485726 
1 1 1   14   35   30 o   12.169   4.0044  -0.7557   1.5946  -0.3994   2.5835  -1.3302   4.1656   11.319   5.1554   13.019   6.1289 -1.699845 8.008803 
1 1 1   14   35   31 o   13.678   4.1712   1.2062   1.4939   2.2641   2.3255  -0.6943   4.1779   14.143   5.5822   13.212   6.1996 0.9301777 8.342414 
1 1 1   14   36    0 o   47.425   2.6619   22.681   1.7788   20.177   3.3515   25.513   3.7908   44.648   3.7533   50.202   3.7756 -5.554371 5.323730 
1 1 1   14   36    1 o   18.744   4.5648   3.3260   1.4693   2.7249   2.7986   3.9905   3.0935   17.490   6.2755   19.997   6.6308 -2.506729 9.129577 
1 1 1   14   36    2 o   96.799   2.5883   94.620   3.4630   96.412   7.9411   93.235   6.1409   97.474   4.0734   96.124   3.1943 1.350258 5.176506 
1 1 1   14   36    3 o  122.224   3.0647  149.525   5.1786  172.496   12.257  132.719   8.9672  130.036   4.7130  114.411   3.9188 15.62507 6.129431 
1 1 1   14   36    4 o   45.461   2.6733   20.929   1.7177   19.962   3.3515   21.946   3.5236   44.385   3.7755   46.538   3.7857 -2.152363 5.346623 
1 1 1   14   36    5 o   93.093   2.0924   87.484   1.9620   87.592   2.6849   87.193   7.2868   93.497   1.4358   92.688   3.9308 0.8096237 4.184843 
1 1 1   14   36    6 f   32.037   3.7409   12.772   0.8688   14.202   1.1090   7.6001   4.0120   37.644   1.4730   26.431   7.3354 11.21297 7.481869 
1 1 1   14   36    7 o   48.729   1.2209   23.579   0.8301   26.462   1.8893   21.320   1.4807   51.348   1.8397   46.109   1.6056 5.238697 2.441826 
1 1 1   14   36    8 o   14.833   2.6446   2.3481   0.5648   1.6589   1.2472   2.9184   1.0322   12.948   4.2103   16.717   3.2014 -3.769204 5.289202 
1 1 1   14   36    9 o   45.115   1.3484   20.597   0.8474   18.650   1.8125   22.306   1.5913   43.077   2.1038   47.152   1.6874 -4.075378 2.696878 
1 1 1   14   36   10 o   11.981   3.4926   0.4586   0.9168   1.0076   1.4316  -0.5192   2.5498   11.685   4.4371   12.277   5.3948 -0.5911913 6.985129 
1 1 1   14   36   11 o   40.458   1.4667   16.497   0.8349   15.750   1.7418   17.185   1.6036   39.562   2.2014   41.354   1.9389 -1.791550 2.933472 
1 1 1   14   36   12 o   13.530   3.5154   0.8101   1.0363   2.6972   1.6712  -2.2702   2.7279   16.059   4.8206   11.001   5.1181 5.057641 7.030819 
1 1 1   14   36   13 o   42.840   1.4755   18.477   0.8900   18.371   1.8770   18.573   1.6927   42.707   2.1975   42.972   1.9695 -0.2653618 2.950938 
1 1 1   14   36   14 o   47.657   1.5792   22.884   1.0636   22.066   2.0675   23.750   2.1903   46.785   2.2095   48.528   2.2568 -1.743385 3.158326 
1 1 1   14   36   15 o   45.016   1.6118   20.423   1.0181   24.567   2.1596   16.727   1.9261   49.345   2.1883   40.687   2.3670 8.658352 3.223583 
1 1 1   14   36   16 o   48.376   1.7287   23.757   1.1734   27.961   2.4115   19.771   2.2856   52.592   2.2927   44.159   2.5879 8.433205 3.457364 
1 1 1   14   36   17 o   12.002   3.4025   0.3071   0.9730  -1.4408   2.0275   1.9200   1.8708   9.6831   4.4692   14.320   5.1316 -4.636948 6.804952 
1 1 1   14   36   18 o   11.210   3.4942  -0.7459   1.1236   0.5775   1.9016  -2.6573   2.7464   11.861   4.9108   10.558   4.9722 1.303178 6.988456 
1 1 1   14   36   19 o   52.944   1.6204   28.376   1.1947   29.150   2.6788   27.752   2.1565   53.520   2.5026   52.368   2.0590 1.151741 3.240771 
1 1 1   14   36   20 f   14.230   3.7130   1.7778   1.0080   2.6573   2.0859   0.9554   1.9507   15.941   5.4449   12.519   5.0497 3.422458 7.426052 
1 1 1   14   36   21 o   25.646   2.9353   7.0985   1.0258   6.0150   2.0828   8.1500   2.0214   23.357   4.6230   27.934   3.6181 -4.576832 5.870513 
1 1 1   14   36   22 o   14.387   3.6237   2.0796   0.9259   1.9692   1.7172   2.2088   2.0091   13.965   4.9252   14.808   5.3167 -0.8430433 7.247426 
1 1 1   14   36   23 o   12.118   3.4723   0.8181   0.9508  -0.0645   2.1350   1.5268   1.7142   11.287   4.9484   12.948   4.8724 -1.661417 6.944528 
1 1 1   14   36   24 o   12.763   4.0014  -0.0933   1.4027   0.6205   2.2917  -1.2196   3.6157   12.434   5.2813   13.092   6.0127 -0.6587963 8.002757 
1 1 1   14   36   25 o   24.353   3.3464   6.7148   1.1020   6.4389   2.0337   7.0410   2.4054   23.982   4.4046   24.724   5.0392 -0.7419090 6.692876 
1 1 1   14   36   26 o   13.516   3.9521   1.2936   1.2398   1.8094   2.4023   0.7434   2.5620   14.136   5.6438   12.895   5.5338 1.240966 7.904153 
1 1 1   14   36   27 o   12.618   3.8913   0.3418   1.3228  -0.7434   2.5037   1.5575   2.8047   11.076   5.0528   14.159   5.9193 -3.083276 7.782616 
1 1 1   14   36   28 o   14.671   4.1488   1.7648   1.3388   2.9000   1.9476  -0.7311   4.2824   15.546   5.2614   13.796   6.4163 1.749767 8.297600 
1 1 1   14   36   29 o   15.008   4.3512   1.5868   1.6426   3.6096   2.5068  -2.2579   4.7647   16.738   5.9458   13.278   6.3543 3.459675 8.702311 
1 1 1   14   36   30 o   15.289   3.9857   2.8188   1.1709   1.9599   2.5160   3.5666   2.1903   13.943   5.6931   16.635   5.5795 -2.691085 7.971326 
1 1 1   14   37    0 o   83.883   2.4986   71.218   2.9632   71.316   5.8460   71.117   6.0088   83.956   3.4816   83.809   3.5848 0.1469498 4.997224 
1 1 1   14   37    1 o   71.220   2.5045   51.179   2.5150   56.411   5.3422   46.525   4.7524   74.638   3.5787   67.801   3.5047 6.837433 5.008976 
1 1 1   14   37    2 o   57.118   2.3481   32.703   1.8686   35.872   4.2578   30.225   3.3300   59.512   3.5773   54.724   3.0426 4.787895 4.696208 
1 1 1   14   37    3 o   87.313   2.6021   76.506   3.1807   88.363   7.1455   66.994   5.7323   93.296   3.8294   81.329   3.5242 11.96732 5.204277 
1 1 1   14   37    4 o   65.791   2.3602   43.808   2.1948   45.794   4.4237   41.853   4.3561   67.282   3.2874   64.299   3.3874 2.983292 4.720310 
1 1 1   14   37    5 o   17.146   2.8955   3.4371   0.6086   4.3868   0.8294   0.8202   2.2856   20.899   1.9844   13.394   5.4403 7.505183 5.790943 
1 1 1   14   37    6 o   46.799   2.0313   21.306   0.9127   20.496   1.2104   23.790   3.7110   45.227   1.3381   48.371   3.8360 -3.143913 4.062660 
1 1 1   14   37    7 o   25.039   3.4849   6.1527   0.7812   5.7876   1.0076   7.4127   3.4775   23.997   2.0995   26.082   6.6460 -2.084436 6.969738 
1 1 1   14   37    8 o   73.219   1.2908   53.409   1.3226   58.866   2.9614   49.005   2.3900   76.556   1.9342   69.883   1.7100 6.672546 2.581680 
1 1 1   14   37    9 o   11.830   3.6677  -0.4016   1.1591  -0.2857   2.1043  -0.5437   2.5805   11.351   4.9450   12.309   5.4181 -0.9582558 7.335457 
1 1 1   14   37   10 o   38.336   1.5354   14.865   0.8263   12.915   1.6620   16.795   1.6435   35.804   2.3209   40.868   2.0108 -5.063160 3.070778 
1 1 1   14   37   11 o   13.880   2.9771   1.9902   0.6373   1.7756   1.3425   2.1842   1.2134   13.358   4.3681   14.402   4.0463 -1.044308 5.954229 
1 1 1   14   37   12 o   60.195   1.4426   36.470   1.2280   36.210   2.4637   36.729   2.4484   59.978   2.0539   60.412   2.0264 -0.4336777 2.885271 
1 1 1   14   37   13 o   61.569   1.3384   38.189   1.1633   36.462   2.3624   39.865   2.2917   60.181   1.9627   62.957   1.8201 -2.775871 2.676731 
1 1 1   14   37   14 o   10.724   3.1422   0.3836   0.7789   0.4516   1.6036   0.3195   1.5145   10.968   4.5227   10.479   4.3633 0.4888153 6.284360 
1 1 1   14   37   15 o   50.358   1.6419   25.596   1.1660   26.997   2.4699   24.343   2.2088   51.643   2.3913   49.073   2.2505 2.570404 3.283760 
1 1 1   14   37   16 o   24.904   2.5963   6.3884   0.9130   6.7584   1.9077   6.0488   1.7510   25.583   3.7285   24.226   3.6140 1.357193 5.192552 
1 1 1   14   37   17 o   62.818   1.5347   39.959   1.3628   39.945   2.7709   39.973   2.6819   62.794   2.2064   62.842   2.1338 -0.4791641E-01 3.069416 
1 1 1   14   37   18 o   36.703   1.7327   13.462   0.8842   16.300   2.0613   11.330   1.5483   40.000   2.5766   33.407   2.3173 6.592960 3.465413 
1 1 1   14   37   19 o   20.719   3.2167   4.6571   0.9081   5.7231   2.0582   3.8154   1.6251   22.810   4.6728   18.629   4.4221 4.180531 6.433472 
1 1 1   14   37   20 o   21.604   3.4097   5.2346   1.0170   5.9290   1.9630   4.4882   2.1105   23.291   4.3752   19.917   5.2308 3.374292 6.819334 
1 1 1   14   37   21 o   28.022   2.6403   8.2667   1.0425   9.2559   2.1289   7.3175   2.0429   29.721   3.5814   26.322   3.8805 3.399128 5.280641 
1 1 1   14   37   22 o   10.701   3.3864  -0.4527   1.0289  -0.6175   1.8248  -0.2396   2.3593   9.7932   4.4138   11.609   5.1370 -1.815762 6.772775 
1 1 1   14   37   23 o   11.418   3.7061  -1.1551   1.3214  -0.2765   2.1289  -2.5928   3.4836   10.953   4.8591   11.883   5.5972 -0.9300032 7.412127 
1 1 1   14   37   24 o   15.944   4.1070   2.7127   1.2080   2.2118   2.3531   3.2410   2.4822   14.978   5.6884   16.910   5.9256 -1.932611 8.214053 
1 1 1   14   37   25 o   23.461   3.5392   6.7127   1.1409   8.5494   2.0152   4.3162   2.6296   28.243   3.5677   18.679   6.1135 9.564310 7.078351 
1 1 1   14   37   26 o   16.761   3.9508   2.6333   1.3895   5.1763   2.1197  -2.2057   4.0335   20.768   5.1273   12.754   6.0121 8.013757 7.901534 
1 1 1   14   37   27 o   15.331   3.8896   2.6499   1.0454   4.2025   2.5743   1.5882   1.7603   17.976   6.0489   12.686   4.8916 5.290258 7.779241 
1 1 1   14   37   28 o   25.064   3.1317   7.3487   1.0621   9.2590   2.1289   5.4467   2.1197   29.040   3.6655   21.089   5.0787 7.951080 6.263309 
1 1 1   14   37   29 o   14.887   4.2831   1.9109   1.5494   3.6096   2.5620  -0.6881   3.9199   16.669   6.0021   13.106   6.1119 3.563037 8.566233 
1 1 1   14   37   30 o   13.634   4.3965   0.9029   1.7197   0.8509   2.6542   0.9984   4.8845   12.502   5.4989   14.766   6.8615 -2.264133 8.793034 
1 1 1   14   38    0 o   43.221   2.5225   19.001   1.5326   21.750   3.1119   16.334   3.0198   46.345   3.3574   40.097   3.7655 6.247063 5.044940 
1 1 1   14   38    1 o  101.850   2.7021  104.986   3.8752  115.046   8.3497   96.273   7.2315  106.337   3.9260   97.363   3.7137 8.974258 5.404184 
1 1 1   14   38    2 o   44.153   3.1298   20.025   1.9345   21.350   3.6741   18.552   4.0858   45.789   4.0120   42.517   4.8049 3.272163 6.259645 
1 1 1   14   38    3 o   86.656   2.2339   75.905   2.7363   78.834   5.6095   73.117   5.3422   88.281   3.1771   85.030   3.1413 3.250458 4.467856 
1 1 1   14   38    4 o   55.204   2.9491   31.444   2.2571   38.762   4.5435   24.220   4.4851   61.784   3.6769   48.625   4.6119 13.15815 5.898273 
1 1 1   14   38    5 o   40.111   3.4785   16.954   1.8987   21.009   3.6557   12.571   3.9506   45.411   4.0251   34.811   5.6743 10.60031 6.956959 
1 1 1   14   38    6 o   25.210   3.2699   5.4297   0.6597   4.5711   0.8110   9.1730   3.5359   21.334   1.9008   29.087   6.2575 -7.753305 6.539845 
1 1 1   14   38    7 o   29.434   3.7391   9.6812   0.8805   10.113   1.1274   8.1408   4.0212   31.736   1.7763   27.131   7.2641 4.604713 7.478136 
1 1 1   14   38    8 o   51.627   2.6153   28.698   1.3035   30.459   1.7910   23.989   4.7892   55.089   1.6255   48.165   4.9717 6.924309 5.230697 
1 1 1   14   38    9 o   20.251   2.4814   4.2160   0.6876   5.4159   1.5053   3.2072   1.2657   23.096   3.2588   17.407   3.7429 5.688900 4.962763 
1 1 1   14   38   10 o   19.903   2.6308   4.1765   0.7078   3.6127   1.5544   4.6479   1.2995   18.396   4.2982   21.410   3.0347 -3.014133 5.261583 
1 1 1   14   38   11 o   33.867   1.7289   11.575   0.8241   11.747   1.7541   11.422   1.5544   34.087   2.5730   33.647   2.3099 0.4401588 3.457742 
1 1 1   14   38   12 f   11.808   3.2090   0.7901   0.8041   1.7203   1.4653  -0.3410   1.7818   13.340   4.5636   10.276   4.5127 3.064231 6.418033 
1 1 1   14   38   13 o   76.949   1.5352   59.806   1.6689   56.857   3.3454   62.742   3.3300   75.035   2.2292   78.863   2.1113 -3.827873 3.070335 
1 1 1   14   38   14 o   12.756   3.5140   1.1482   0.9144   0.8909   1.9599   1.3732   1.7142   12.571   5.0654   12.942   4.8720 -0.3719692 7.028076 
1 1 1   14   38   15 o   21.033   3.0792   4.7463   0.9035   6.0703   1.8463   3.4775   1.7695   24.220   3.8115   17.845   4.8371 6.374332 6.158306 
1 1 1   14   38   16 f   24.355   2.4218   6.0930   0.8295   5.6310   1.5360   6.6355   1.8033   23.387   3.2839   25.323   3.5605 -1.936750 4.843683 
1 1 1   14   38   17 o   44.944   1.6685   20.431   1.0560   18.727   1.9722   22.395   2.2733   42.954   2.2957   46.934   2.4218 -3.979645 3.336964 
1 1 1   14   38   18 o   31.325   2.2067   10.215   0.9619   11.901   1.8831   8.4541   1.9661   34.096   2.7615   28.555   3.4427 5.541243 4.413401 
1 1 1   14   38   19 o   30.713   2.3833   9.7712   1.0280   11.628   2.1811   8.1162   1.9446   33.504   3.2550   27.922   3.4821 5.581940 4.766550 
1 1 1   14   38   20 o   20.511   3.4144   4.7217   0.9753   5.3852   2.0337   4.1103   1.8739   21.932   4.7694   19.089   4.8874 2.843811 6.828853 
1 1 1   14   38   21 o   23.106   3.5035   6.0653   1.1365   7.5755   2.2487   4.5220   2.2979   26.541   4.2363   19.672   5.5815 6.869022 7.007098 
1 1 1   14   38   22 o   19.872   3.3499   4.5493   1.0174   6.6877   1.9384   2.1873   2.1412   25.008   3.8756   14.736   5.4652 10.27166 6.699893 
1 1 1   14   38   23 o   13.293   3.3961   0.2837   0.8903  -2.1043   1.3670   4.7432   2.5528   6.7337   3.2618   19.853   5.9577 -13.11952 6.792104 
1 1 1   14   38   24 o   21.202   3.7263   5.2549   1.0954   6.5679   2.5559   4.2701   1.9169   23.348   5.5480   19.057   4.9761 4.291195 7.452640 
1 1 1   14   38   25 o   11.945   3.8638  -0.1725   1.1511  -0.6851   1.6589   0.9892   3.7601   9.0733   4.1321   14.817   6.5300 -5.743443 7.727515 
1 1 1   14   38   26 o   21.972   3.8907   6.0234   1.2045   6.5771   2.5467   5.5265   2.2856   22.871   5.6039   21.073   5.3988 1.797428 7.781418 
1 1 1   14   38   27 o   16.586   4.5300   3.0943   1.4163   3.3515   2.0429   2.5129   4.6172   16.544   5.3884   16.627   7.2834 -0.8321381E-01 9.059994 
1 1 1   14   38   28 o   18.650   4.3167   4.6146   1.3170   3.3823   2.4023   6.1102   2.9153   16.293   5.8173   21.008   6.3792 -4.714966 8.633416 
1 1 1   14   38   29 o   14.540   4.0209   2.4783   1.1979   2.4515   2.3316   2.5068   2.4637   14.459   5.6185   14.620   5.7536 -0.1611881 8.041897 
1 1 1   14   39    0 o   61.073   2.5281   37.967   2.1734   42.154   4.3499   33.786   4.3438   64.498   3.3722   57.648   3.7675 6.849602 5.056228 
1 1 1   14   39    1 o   30.399   3.6031   9.6574   1.5018   9.6952   3.2287   9.6246   2.8078   30.154   5.5625   30.645   4.5812 -0.4907742 7.206208 
1 1 1   14   39    2 o   72.920   2.5739   54.198   2.6182   55.963   4.8415   52.120   5.7016   74.332   3.2567   71.508   3.9867 2.823570 5.147767 
1 1 1   14   39    3 o   25.805   4.6706   7.2100   1.7061   5.9689   3.1273   8.6999   3.7540   23.440   6.4649   28.171   6.7427 -4.730099 9.341263 
1 1 1   14   39    4 f   44.650   3.0802   20.661   1.9101   23.501   3.6587   17.560   3.9967   48.024   3.8093   41.276   4.8414 6.747856 6.160332 
1 1 1   14   39    5 o   20.432   3.9828   4.2339   1.2012   2.3501   2.0490   6.9028   2.9030   15.648   5.3933   25.217   5.8621 -9.569668 7.965659 
1 1 1   14   39    6 o   21.439   3.8250   4.4097   0.6574   4.2363   0.7926   5.2531   3.8554   20.528   1.9304   22.349   7.4024 -1.820702 7.649997 
1 1 1   14   39    7 o   40.655   2.7949   15.619   0.9592   14.635   1.2104   19.378   4.6234   38.186   1.5848   43.125   5.3604 -4.939301 5.589786 
1 1 1   14   39    8 o   23.630   3.8799   5.7187   0.9159   5.5665   1.2042   6.2024   3.8246   23.476   2.5648   23.785   7.3238 -0.3089027 7.759876 
1 1 1   14   39    9 o   19.738   3.4881   4.1752   0.8761   4.5558   1.2780   3.3454   2.7863   21.186   3.0160   18.291   6.2906 2.895351 6.976264 
1 1 1   14   39   10 o   18.267   2.8414   3.4939   0.7397   4.9521   1.5790   2.2088   1.3916   21.999   3.5888   14.534   4.4062 7.464882 5.682753 
1 1 1   14   39   11 o   18.441   2.5876   3.6179   0.6738   6.0150   1.4531   1.5452   1.2564   24.318   2.9876   12.564   4.2258 11.75413 5.175280 
1 1 1   14   39   12 o   64.767   1.5007   42.193   1.3692   45.561   2.9368   39.251   2.5651   67.161   2.1864   62.373   2.0563 4.788017 3.001428 
1 1 1   14   39   13 o   26.458   2.3486   7.0378   0.8632   8.8504   2.0183   5.6832   1.5084   29.353   3.4380   23.563   3.2006 5.789791 4.697208 
1 1 1   14   39   14 o   17.224   3.5781   3.2268   0.9273   3.3915   1.7111   3.0321   2.0244   17.616   4.7484   16.832   5.3540 0.7842255 7.156294 
1 1 1   14   39   15 o   12.305   3.2970   1.2339   0.7896   1.3025   1.5360   1.1612   1.6251   12.369   4.6205   12.242   4.7044 0.1270571 6.593997 
1 1 1   14   39   16 o   25.924   2.2727   6.9185   0.8330   6.7830   1.6343   7.0595   1.6988   25.673   3.1830   26.176   3.2450 -0.5034161 4.545437 
1 1 1   14   39   17 o   45.308   1.8405   21.189   1.1603   25.046   2.2917   17.234   2.3501   49.631   2.3088   40.986   2.8669 8.644562 3.680975 
1 1 1   14   39   18 o   14.143   3.5083   2.0017   0.8713   2.2088   1.6804   1.7787   1.8094   14.537   4.8870   13.749   5.0347 0.7879686 7.016535 
1 1 1   14   39   19 o   16.324   3.6670   2.9366   0.9437   2.7095   1.7449   3.2041   2.0552   15.705   4.9681   16.944   5.3950 -1.238347 7.333985 
1 1 1   14   39   20 o   41.296   2.0870   17.618   1.2147   19.089   2.5928   16.322   2.2856   42.876   3.0236   39.715   2.8774 3.160774 4.173911 
1 1 1   14   39   21 o   21.087   3.6361   5.1845   1.0889   4.0366   2.2026   6.3068   2.1535   18.558   5.5268   23.615   4.7266 -5.056059 7.272282 
1 1 1   14   39   22 o   19.648   3.7907   4.4386   1.2021   7.2069   2.4576   1.7879   2.3531   25.024   5.0874   14.273   5.6211 10.75074 7.581427 
1 1 1   14   39   23 o   14.452   3.9055   1.4518   1.1749   2.8539   1.6497  -2.0183   4.0827   15.759   4.8013   13.146   6.1611 2.612882 7.811058 
1 1 1   14   39   24 o   16.305   4.5403   2.5473   1.6050   3.7571   2.5467   0.4854   4.3407   17.527   6.0154   15.084   6.8023 2.442957 9.080563 
1 1 1   14   39   25 f   20.015   3.6851   4.8804   1.1247   2.6266   2.1443   7.3667   2.3654   15.113   5.4860   24.918   4.9216 -9.805477 7.370104 
1 1 1   14   39   26 o   22.256   3.4306   5.8154   1.0973   8.9487   2.4361   3.2471   1.9968   28.170   4.3239   16.341   5.3273 11.82886 6.861221 
1 1 1   14   39   27 o   15.020   4.1733   2.1473   1.3554   3.2655   1.9753  -0.2980   4.3192   16.166   5.2986   13.875   6.4492 2.291512 8.346699 
1 1 1   14   39   28 o   15.027   4.1519   2.6462   1.2869   2.0398   2.5344   3.2717   2.6143   14.051   5.7216   16.003   6.0181 -1.951818 8.303846 
1 1 1   14   40    0 o   16.641   4.7088   1.6443   1.6754   0.9738   3.1334   2.4146   3.6004   15.322   6.3208   17.961   6.9813 -2.639125 9.417580 
1 1 1   14   40    1 o   58.469   2.9981   35.044   2.4771   35.073   4.8476   35.015   5.0657   58.526   4.1414   58.412   4.3362 0.1143990 5.996143 
1 1 1   14   40    2 f   40.752   2.9991   16.684   1.6915   22.499   3.9444   12.319   2.9614   46.850   4.2097   34.653   4.2729 12.19651 5.998227 
1 1 1   14   40    3 o   46.373   3.3778   22.339   2.1716   16.573   4.1626   28.628   4.5404   39.938   5.2113   52.808   4.2990 -12.86990 6.755670 
1 1 1   14   40    4 o   35.667   3.3348   12.811   1.6443   10.012   2.8293   16.696   3.9260   31.173   4.5381   40.162   4.8877 -8.989183 6.669637 
1 1 1   14   40    5 o   31.314   4.6721   11.054   2.0465   15.022   3.8891   6.6478   4.3192   38.012   5.1156   24.616   7.8194 13.39658 9.344131 
1 1 1   14   40    6 o   82.580   2.0865   67.164   1.8643   64.411   2.6081   74.066   6.5372   80.088   1.6283   85.071   3.8422 -4.983315 4.172984 
1 1 1   14   40    7 o   20.390   4.0585   3.7055   0.7819   3.2686   0.9646   5.5757   4.1288   17.970   2.6840   22.810   7.6604 -4.839825 8.116992 
1 1 1   14   40    8 o   35.006   3.7335   14.980   1.0426   16.693   1.3824   9.7229   4.2424   40.751   1.6962   29.261   7.2719 11.48956 7.467085 
1 1 1   14   40    9 o   37.153   3.1541   13.624   1.0797   12.961   1.4100   15.790   4.6080   35.869   1.9656   38.438   5.9941 -2.569241 6.308105 
1 1 1   14   40   10 f   17.399   3.2849   2.7508   0.9649   5.0964   1.2503  -5.1794   4.2271   22.396   2.7913   12.403   5.9474 9.993395 6.569860 
1 1 1   14   40   11 o   44.256   1.5933   19.688   0.9907   23.212   2.1504   16.678   1.8371   47.908   2.2443   40.605   2.2621 7.302586 3.186550 
1 1 1   14   40   12 o   39.475   1.6934   15.642   0.9292   17.265   2.1381   14.395   1.6435   41.221   2.5935   37.728   2.1781 3.492939 3.386761 
1 1 1   14   40   13 o   11.398   3.1147   0.9189   0.7224   1.2780   1.3763   0.5222   1.5206   12.016   4.3919   10.780   4.4178 1.235775 6.229411 
1 1 1   14   40   14 o   75.695   1.5504   58.074   1.6596   57.883   3.3300   58.264   3.3085   75.566   2.2034   75.825   2.1817 -0.2582474 3.100771 
1 1 1   14   40   15 o   13.529   3.4213   1.7359   0.8282   1.5452   1.8186   1.8954   1.5206   13.367   5.0208   13.691   4.6490 -0.3246613 6.842629 
1 1 1   14   40   16 o   21.349   3.1114   5.0323   0.9312   7.1578   1.8985   2.9860   1.8278   26.207   3.6221   16.491   5.0600 9.716331 6.222781 
1 1 1   14   40   17 o   11.417   3.6025  -0.7972   1.1833   0.4792   1.8647  -3.0136   3.2379   11.501   4.8183   11.333   5.3568 0.1678524 7.204956 
1 1 1   14   40   18 o   11.928   3.6110   0.2731   1.0905  -0.1812   2.2671   0.6943   2.1012   11.534   5.0777   12.322   5.1355 -0.7870493 7.221949 
1 1 1   14   40   19 o   13.075   3.6971   1.1987   1.0507   1.7541   2.0091   0.5898   2.2026   13.841   5.2562   12.309   5.2005 1.531306 7.394125 
1 1 1   14   40   20 o   10.772   3.5611  -0.9379   1.0580  -0.8079   1.5114  -1.2411   3.5267   8.5784   3.9178   12.966   5.9478 -4.387729 7.122145 
1 1 1   14   40   21 o   18.241   4.1349   3.9264   1.2125   4.2240   2.3194   3.6004   2.5405   18.873   5.6818   17.609   6.0090 1.263760 8.269885 
1 1 1   14   40   22 o   24.577   3.7721   7.1335   1.2764   8.2637   2.6450   6.0795   2.4668   26.639   5.1483   22.515   5.5145 4.124119 7.544182 
1 1 1   14   40   23 o   12.823   4.0405   0.2199   1.3097   0.9062   1.8739  -1.3732   4.3499   11.856   4.8890   13.791   6.4342 -1.935169 8.080914 
1 1 1   14   40   24 o   23.908   3.7139   6.9441   1.2235   6.2269   2.5068   7.6278   2.3900   22.365   5.6092   25.451   4.8691 -3.086365 7.427730 
1 1 1   14   40   25 o   17.706   3.7212   3.7562   1.1724   5.9382   2.1135   1.0383   2.6327   22.279   4.8771   13.132   5.6217 9.147301 7.442369 
1 1 1   14   40   26 o   15.287   4.8935   1.2262   1.7557  -1.1858   2.5098   6.8413   5.8429   10.488   4.8908   20.086   8.4773 -9.598182 9.786989 
1 1 1   14   40   27 o   13.124   3.5430   1.7745   0.9409   1.0783   2.0214   2.3808   1.7603   12.063   5.0329   14.184   4.9881 -2.120943 7.086039 
1 1 1   14   41    0 o   39.780   3.6022   16.616   1.9862   20.702   4.0427   12.669   3.9045   44.802   4.5118   34.758   5.6167 10.04393 7.204453 
1 1 1   14   41    1 o   21.830   4.5128   5.1551   1.4652   5.6678   2.4238   4.3715   3.7048   22.861   5.3839   20.798   7.2440 2.062922 9.025603 
1 1 1   14   41    2 o   24.847   4.5896   6.5535   1.8214   2.1412   3.4775   11.406   3.8246   17.332   6.8308   32.363   6.1316 -15.03127 9.179135 
1 1 1   14   41    3 o   18.369   4.9624   2.6883   1.7492   1.6189   3.0075   4.1748   4.1810   15.857   6.3198   20.880   7.6526 -5.023785 9.924820 
1 1 1   14   41    4 o   40.886   3.6102   17.710   2.0404   21.206   3.9936   14.057   4.1718   45.296   4.4083   36.477   5.7184 8.818794 7.220329 
1 1 1   14   41    5 o   51.731   2.5951   27.407   1.8981   26.490   3.7417   28.351   3.8523   50.850   3.6791   52.613   3.6610 -1.762646 5.190278 
1 1 1   14   41    6 o   15.771   4.5589   1.1499   1.6362   2.4330   3.4099  -0.0338   3.1457   17.513   6.7968   14.028   6.0776 3.485000 9.117785 
1 1 1   14   41    7 o   38.378   2.4679   14.957   0.8678   14.844   1.1428   15.314   3.6065   38.445   1.4863   38.312   4.7068 0.1329651 4.935884 
1 1 1   14   41    8 f   25.134   3.4206   6.6932   0.8263   6.6478   1.1090   6.8260   3.2410   25.658   2.1611   24.609   6.4908 1.048813 6.841147 
1 1 1   14   41    9 o   13.976   4.0307   1.1020   0.9211   1.4346   1.1796  -0.0829   4.2025   12.109   4.0947   15.843   6.9441 -3.733505 8.061429 
1 1 1   14   41   10 o   38.921   2.9725   14.012   1.1914   11.919   1.5882   20.294   4.7677   34.308   2.3147   43.533   5.4760 -9.225079 5.945094 
1 1 1   14   41   11 o   17.917   4.2907   2.9965   0.9792   2.7034   1.2810   3.9475   4.1564   15.813   4.0363   20.022   7.5729 -4.208431 8.581377 
1 1 1   14   41   12 o   41.339   1.5719   17.185   0.9069   18.850   2.0521   15.867   1.6251   43.076   2.3819   39.601   2.0518 3.475246 3.143815 
1 1 1   14   41   13 o   28.777   2.3995   8.5109   0.9693   9.1761   2.1258   7.9534   1.7818   29.756   3.5721   27.798   3.2048 1.957989 4.799039 
1 1 1   14   41   14 o   13.147   3.8938   0.5574   1.1305   1.4193   1.6312  -1.3885   3.6833   12.761   4.7627   13.532   6.1613 -0.7712202 7.787510 
1 1 1   14   41   15 f   23.793   2.7851   6.0555   0.9077   5.4774   1.8739   6.5987   1.7603   22.399   4.3378   25.186   3.4945 -2.787071 5.570256 
1 1 1   14   41   16 o   12.576   3.5187   1.1012   0.9341   0.6543   1.8248   1.5698   1.9139   11.679   4.8214   13.474   5.1263 -1.795421 7.037361 
1 1 1   14   41   17 o   14.211   3.7095   1.8984   0.9976   2.4822   2.0060   1.3210   1.9845   15.339   5.3316   13.083   5.1589 2.256349 7.418931 
1 1 1   14   41   18 o   14.492   3.7357   1.8614   1.0702   3.2840   2.0736   0.3441   2.2118   16.997   5.4198   11.986   5.1426 5.011561 7.471330 
1 1 1   14   41   19 o   13.950   4.1973   0.7808   1.4460   1.6896   2.3716  -0.6390   3.7048   14.166   5.6226   13.734   6.2335 0.4311399 8.394647 
1 1 1   14   41   20 o   19.616   4.0454   4.5851   1.1931   4.1748   2.3439   5.0104   2.4299   18.757   5.7248   20.475   5.7174 -1.717663 8.090851 
1 1 1   14   41   21 o   19.899   3.7834   4.7244   1.0869   4.8937   2.0244   4.5281   2.3470   20.450   4.9875   19.349   5.6904 1.101400 7.566782 
1 1 1   14   41   22 o   16.180   3.9095   3.0627   1.0718   3.1764   1.9354   2.9215   2.4023   16.385   5.2372   15.976   5.8060 0.4094849 7.819098 
1 1 1   14   41   23 o   16.873   4.2068   3.0287   1.4468   4.9859   2.3409  -0.1382   3.7878   19.987   5.6215   13.759   6.2601 6.228455 8.413664 
1 1 1   14   41   24 o   18.021   4.0048   3.9897   1.0986   3.0566   1.8463   5.3606   2.7126   15.899   5.1186   20.143   6.1608 -4.243873 8.009694 
1 1 1   14   41   25 o   12.274   3.9506  -0.2916   1.4210   0.7741   2.1105  -2.4883   4.3499   11.850   5.0518   12.697   6.0753 -0.8469715 7.901244 
1 1 1   14   41   26 o   25.400   3.3409   7.7071   1.1482   8.0486   2.0951   7.2929   2.5405   26.779   3.9118   24.022   5.4171 2.757471 6.681847 
1 1 1   14   41   27 o   25.188   3.9430   8.2972   1.3684   8.3988   2.7034   8.1930   2.7709   25.470   5.4646   24.905   5.6858 0.5644875 7.886063 
1 1 1   14   42    0 o   29.407   4.8417   9.5984   1.9531   8.2514   3.4836   11.317   4.4452   27.187   6.4879   31.627   7.1886 -4.440317 9.683419 
1 1 1   14   42    1 f   19.483   4.6697   3.8924   1.5549   2.9829   3.3608   4.6756   2.8938   18.247   6.8310   20.718   6.3687 -2.470242 9.339354 
1 1 1   14   42    2 o   29.137   4.5499   8.9917   1.9046   4.4974   3.2840   15.197   4.5343   20.558   6.8319   37.717   6.0109 -17.15888 9.099784 
1 1 1   14   42    3 o   19.490   5.0740   3.5997   1.8341   3.1212   3.4376   4.1472   3.9322   18.511   6.9128   20.469   7.4292 -1.957809 10.14793 
1 1 1   14   42    4 o   14.196   4.4719  -1.0719   1.8465   0.2488   3.4437  -2.5989   3.9813   14.886   6.4029   13.506   6.2446 1.380392 8.943867 
1 1 1   14   42    5 o   43.315   3.7506   20.242   2.2227   24.579   4.2885   15.575   4.6141   48.599   4.4121   38.030   6.0664 10.56847 7.501186 
1 1 1   14   42    6 o   61.142   3.1524   39.559   2.6590   45.032   5.0135   33.377   5.6617   66.064   3.7944   56.221   5.0352 9.843559 6.304862 
1 1 1   14   42    7 o   18.928   3.6156   4.0211   0.7535   5.2193   0.8909  -2.5528   4.8875   22.746   1.9583   15.111   6.9609 7.634715 7.231118 
1 1 1   14   42    8 o   21.238   4.1598   4.6642   0.9243   4.7585   1.1643   4.3008   4.4851   21.627   2.6917   20.849   7.8722 0.7787304 8.319695 
1 1 1   14   42    9 o   42.046   2.9447   17.531   1.1738   16.583   1.5483   20.503   4.8538   40.531   1.9100   43.561   5.5712 -3.030804 5.889486 
1 1 1   14   42   10 f   11.413   3.5916  -0.0581   0.9148   0.1966   1.2657  -0.7219   3.2993   9.4065   3.9566   13.419   5.9953 -4.012496 7.183153 
1 1 1   14   42   11 o   36.172   4.1064   16.063   1.2684   17.707   1.7111   11.354   4.9029   41.833   2.0451   30.511   7.9541 11.32260 8.212806 
1 1 1   14   42   12 o   27.080   4.3797   8.3945   1.2249   8.6077   1.6404   7.7660   4.8353   28.996   2.8288   25.164   8.2900 3.831524 8.759341 
1 1 1   14   42   13 o   24.267   3.0605   6.3688   1.0164   7.7506   2.0767   5.0442   1.9907   27.215   3.8154   21.319   4.7865 5.895714 6.121067 
1 1 1   14   42   14 o   72.448   1.6075   53.387   1.6438   58.522   3.3792   48.522   3.2010   75.864   2.2271   69.032   2.3185 6.832481 3.214910 
1 1 1   14   42   15 o   11.710   3.2724   0.8843   0.8187   0.2703   1.6404   1.4961   1.6343   10.571   4.4781   12.849   4.7728 -2.278387 6.544724 
1 1 1   14   42   16 o   13.945   3.4964   1.9274   0.8804   2.4914   1.7203   1.3363   1.8033   15.131   4.9448   12.759   4.9446 2.371375 6.992827 
1 1 1   14   42   17 o   19.974   3.2137   4.4985   0.8921   5.3514   1.8186   3.6772   1.7510   21.971   4.2917   17.977   4.7846 3.994453 6.427386 
1 1 1   14   42   18 o   30.782   2.3461   10.023   1.0120   11.265   1.9937   8.7429   2.0552   32.855   3.0342   28.710   3.5792 4.144531 4.692184 
1 1 1   14   42   19 o   18.516   3.8989   4.0194   1.1118   3.2010   2.1903   4.8630   2.2579   16.736   5.5795   20.296   5.4474 -3.560207 7.797788 
1 1 1   14   42   20 o   13.369   4.1744   0.3453   1.4550   0.8141   2.2702  -0.4915   4.0520   12.558   5.2914   14.180   6.4578 -1.621718 8.348743 
1 1 1   14   42   21 o   13.841   4.1348   0.5767   1.4893   2.4023   2.3316  -2.6511   4.1226   15.005   5.6730   12.677   6.0169 2.328215 8.269605 
1 1 1   14   42   22 o   11.584   3.8059  -0.6145   1.2516  -0.3809   1.8248  -1.1244   3.9844   9.8569   4.4297   13.311   6.1900 -3.454391 7.611725 
1 1 1   14   42   23 f   11.906   3.7057   0.3406   1.1941   0.5929   2.6388   0.1321   2.1811   12.588   5.5101   11.224   4.9566 1.363318 7.411381 
1 1 1   14   42   24 o   27.147   3.0136   8.3636   1.1555   8.5340   2.2702   8.1869   2.3531   27.532   4.1229   26.762   4.3965 0.7701130 6.027214 
1 1 1   14   42   25 o   17.126   3.8049   3.7309   1.0773   2.6327   2.4852   4.5711   1.9016   14.996   5.8061   19.257   4.9191 -4.260747 7.609737 
1 1 1   14   42   26 o   14.440   4.0437   2.1600   1.2019   0.6636   2.0244   4.3469   2.9583   11.360   4.8980   17.520   6.4356 -6.160421 8.087440 
1 1 1   14   43    0 o   20.400   4.8355   3.6314   1.9297   7.5817   3.6895  -0.7004   4.0458   25.744   6.9875   15.055   6.6861 10.68980 9.671049 
1 1 1   14   43    1 o   43.886   4.0361   21.508   2.2887   27.789   4.3991   14.696   4.7708   51.698   4.2546   36.074   6.8600 15.62398 8.072214 
1 1 1   14   43    2 o   17.370   5.1490   1.4262   2.1031   1.5974   3.7478   1.2073   4.7923   16.816   6.9208   17.923   7.6258 -1.107349 10.29809 
1 1 1   14   43    3 o   16.572   4.6332   1.3900   1.7307  -1.1766   3.4130   4.0305   3.5113   13.369   6.0303   19.774   7.0358 -6.404901 9.266457 
1 1 1   14   43    4 o   33.023   3.9185   12.020   1.6968   13.044   2.9829   10.669   3.9352   35.391   4.2142   30.654   6.6074 4.737881 7.836920 
1 1 1   14   43    5 o   22.064   5.0971   5.4669   1.8258   5.5818   3.8001   5.3606   3.5144   22.278   7.3491   21.851   7.0647 0.4261551 10.19412 
1 1 1   14   43    6 o   38.094   3.0874   15.185   1.6568   14.703   3.1273   15.729   3.5236   37.530   4.1664   38.658   4.5574 -1.128231 6.174841 
1 1 1   14   43    7 o   19.056   5.2687   3.2362   2.0516   3.5727   3.6864   2.8140   4.6264   19.054   7.1501   19.058   7.7404 -0.3385544E-02 10.53747 
1 1 1   14   43    8 o   12.378   3.8415   0.2782   0.8235   0.9462   0.9984  -2.8662   4.7002   10.349   3.7448   14.407   6.7086 -4.057631 7.683023 
1 1 1   14   43    9 o   30.403   4.0857   10.247   1.0870   10.248   1.4162   10.245   4.6756   31.790   2.2274   29.016   7.8620 2.774666 8.171391 
1 1 1   14   43   10 o   29.981   4.2153   10.875   1.1548   11.714   1.5329   8.3128   4.6817   33.970   2.2563   25.992   8.1231 7.977539 8.430622 
1 1 1   14   43   11 o   43.796   2.4106   19.941   1.2373   20.069   1.8463   19.679   3.7509   44.498   2.0746   43.094   4.3520 1.404438 4.821213 
1 1 1   14   43   12 o   36.453   4.1308   17.928   1.3141   21.412   1.8340   9.1208   4.6356   45.970   1.9948   26.936   8.0172 19.03409 8.261596 
1 1 1   14   43   13 o   22.330   3.8749   5.9076   1.1625   7.0103   1.7357   3.6710   3.5205   25.972   3.3414   18.688   6.9924 7.284283 7.749737 
1 1 1   14   43   14 o   26.977   2.4611   7.5691   0.9210   10.024   2.0244   5.5204   1.6896   31.041   3.2609   22.912   3.6871 8.128618 4.922214 
1 1 1   14   43   15 f   17.629   3.7875   3.5540   1.0249   3.5604   2.1596   3.5482   1.9507   17.630   5.5185   17.628   5.1890 0.2332687E-02 7.574908 
1 1 1   14   43   16 o   19.737   3.4491   4.4596   0.9607   3.9045   1.9077   5.0227   1.9354   18.424   5.0353   21.050   4.7150 -2.625935 6.898211 
1 1 1   14   43   17 o   25.349   3.2877   7.3184   1.1173   6.0641   2.4484   8.3712   2.0552   22.658   5.4594   28.040   3.6647 -5.382368 6.575340 
1 1 1   14   43   18 o   43.599   2.0956   19.866   1.2855   21.765   2.5436   17.925   2.5989   45.820   2.7756   41.378   3.1405 4.442574 4.191263 
1 1 1   14   43   19 o   10.909   3.5683  -1.0730   1.1975  -0.3011   1.8248  -2.5467   3.4836   10.057   4.4769   11.760   5.5578 -1.703054 7.136599 
1 1 1   14   43   20 o   24.124   3.6060   6.9201   1.2516   10.681   2.6696   3.6004   2.3562   31.012   4.3040   17.237   5.7870 13.77576 7.212041 
1 1 1   14   43   21 o   12.154   3.6409   0.7067   1.0969   0.0000   2.1443   1.4469   2.2456   11.078   4.9004   13.229   5.3862 -2.151008 7.281872 
1 1 1   14   43   22 o   18.849   3.7197   4.4480   1.0710   5.5726   2.0275   3.1887   2.2702   21.573   4.8216   16.125   5.6654 5.448397 7.439362 
1 1 1   14   43   23 o   26.312   3.4272   8.3011   1.2245   12.660   2.6542   4.5681   2.2733   33.713   3.9365   18.912   5.6113 14.80108 6.854349 
1 1 1   14   43   24 o   18.547   3.5254   3.7864   1.0942   8.4971   2.6542   0.4823   1.8616   26.178   5.2546   10.915   4.7015 15.26275 7.050885 
1 1 1   14   43   25 o   15.111   3.6945   2.1611   1.2250   4.4575   1.9139  -1.9231   3.4038   18.809   5.0003   11.413   5.4401 7.395465 7.389029 
1 1 1   14   44    0 o   32.546   5.1663   12.284   2.3085   11.019   4.2762   13.769   5.0166   30.828   7.0807   34.264   7.5251 -3.435810 10.33260 
1 1 1   14   44    1 o   24.986   5.0991   7.2944   1.9853   9.2406   3.6434   4.9643   4.3622   28.424   6.5408   21.547   7.8245 6.876507 10.19828 
1 1 1   14   44    2 f   30.534   4.2672   9.4473   1.7136   5.1579   2.6542   17.262   4.8353   21.384   5.9767   39.684   6.0922 -18.29976 8.534432 
1 1 1   14   44    3 o   15.345   4.7198  -0.0431   1.9277  -1.6097   3.5881   1.7756   4.1656   13.272   6.0532   17.418   7.2434 -4.145942 9.439682 
1 1 1   14   44    4 o   27.146   4.9829   8.8578   1.9539   10.426   3.2747   6.5372   4.8445   30.643   5.5472   23.649   8.2792 6.993595 9.965723 
1 1 1   14   44    5 o   20.689   4.9169   4.3367   1.9048   7.3789   3.5850   0.8878   4.0643   25.074   6.9247   16.303   6.9822 8.770874 9.833731 
1 1 1   14   44    6 o   22.170   5.5104   5.5344   2.1730   6.5771   4.1318   4.3776   4.5834   23.602   7.6632   20.737   7.9203 2.865587 11.02070 
1 1 1   14   44    7 o   11.370   3.7873  -2.6778   1.4850  -0.9585   2.2733  -5.9167   4.2824   10.800   4.8938   11.939   5.7815 -1.139299 7.574593 
1 1 1   14   44    8 o   15.577   3.9135   1.9866   0.8665   2.6081   1.0721  -0.6328   4.5189   15.568   3.5248   15.585   6.9883 -0.1719761E-01 7.826950 
1 1 1   14   44    9 o   41.893   2.4767   18.087   1.0853   17.904   1.5114   18.555   3.8492   42.098   1.7951   41.687   4.6168 0.4103584 4.953480 
1 1 1   14   44   10 o   45.997   2.7518   20.553   1.2639   18.672   1.6865   26.180   5.0442   42.936   1.9640   49.057   5.1412 -6.120502 5.503559 
1 1 1   14   44   11 o   18.079   4.8065   2.4516   1.1163   0.9370   1.4254   7.9227   5.1487   11.262   4.3896   24.896   8.5523 -13.63375 9.612992 
1 1 1   14   44   12 o   10.667   3.7165  -3.7434   1.4527  -2.4699   2.0429  -6.8782   5.0289   8.6931   4.1603   12.641   6.1596 -3.947644 7.433013 
1 1 1   14   44   13 o   22.231   4.2580   5.9227   1.3203   7.3820   1.7449   1.3855   5.4251   26.601   3.2798   17.862   7.8590 8.739309 8.515936 
1 1 1   14   44   14 o   19.136   4.4955   3.8918   1.3501   4.7862   1.7879   1.1336   5.5142   20.674   4.4513   17.597   7.8117 3.076958 8.990952 
1 1 1   14   44   15 o   14.518   3.6843   2.1801   0.9561   2.3347   2.1105   2.0521   1.7480   14.989   5.4425   14.046   4.9675 0.9428310 7.368665 
1 1 1   14   44   16 o   11.165   3.4095  -0.2390   1.0529  -1.9200   2.3224   1.1551   1.9261   9.7898   4.5993   12.540   5.0345 -2.749829 6.819065 
1 1 1   14   44   17 o   18.739   3.9420   4.1624   1.1265   3.6250   2.2272   4.7124   2.2794   17.578   5.6182   19.899   5.5313 -2.320232 7.884100 
1 1 1   14   44   18 o   26.822   3.2095   8.1061   1.1924   8.0671   2.4238   8.1439   2.3470   26.500   4.7449   27.145   4.3231 -0.6452770 6.418952 
1 1 1   14   44   19 o   16.973   3.9598   3.4282   1.1200   4.3592   2.3194   2.5590   2.1658   18.794   5.6866   15.152   5.5122 3.641954 7.919653 
1 1 1   14   44   20 o   19.025   3.7289   4.4479   1.0566   5.3330   2.0890   3.5420   2.1381   21.056   5.0236   16.995   5.5120 4.060658 7.457771 
1 1 1   14   44   21 o   20.631   4.0371   5.4709   1.3230   7.8490   2.6081   3.0228   2.6849   25.302   5.3220   15.960   6.0719 9.341676 8.074149 
1 1 1   14   44   22 o   16.984   4.7556   3.4796   1.6183   3.5973   2.4269   3.2440   4.8568   16.828   5.8628   17.141   7.4894 -0.3124924 9.511250 
1 1 1   14   44   23 o   10.176   3.4319  -1.5360   1.1939  -1.5729   1.8463  -1.4684   3.3792   8.5440   4.0417   11.809   5.5478 -3.264640 6.863881 
1 1 1   14   44   24 o   27.601   2.8851   8.3536   1.0819   11.689   2.7617   6.2054   1.7787   31.698   4.3564   23.504   3.7838 8.193306 5.770159 
1 1 1   14   45    0 o   36.846   3.3675   14.418   1.7396   14.097   3.2195   14.795   3.7847   36.562   4.4028   37.130   5.0966 -0.5680351 6.734941 
1 1 1   14   45    1 o   29.147   4.9810   9.9726   2.0258   10.835   4.3346   9.2160   3.8031   30.229   7.2517   28.065   6.8305 2.164032 9.962037 
1 1 1   14   45    2 o   38.583   3.7503   15.987   2.0360   18.294   4.4022   14.002   3.7878   41.133   5.3512   36.034   5.2559 5.098839 7.500646 
1 1 1   14   45    3 o   16.302   4.6906   1.4843   1.7020   3.6465   3.8953  -0.1935   3.0228   19.246   7.3159   13.359   5.8722 5.886763 9.381102 
1 1 1   14   45    4 o   23.009   4.9832   6.2172   1.7737   5.9382   3.6004   6.4881   3.4959   22.525   7.1375   23.493   6.9560 -0.9682999 9.966427 
1 1 1   14   45    5 o   17.607   4.2821   2.7839   1.4755   5.3299   2.7371  -0.1935   3.2010   21.539   6.0855   13.674   6.0259 7.864618 8.564130 
1 1 1   14   45    6 o   30.697   5.2411   11.504   2.2241   12.383   3.8738   10.319   5.2224   32.937   6.1098   28.458   8.5174 4.478958 10.48215 
1 1 1   14   45    7 o   21.406   5.4317   5.2525   2.0893   5.0719   3.9444   5.4559   4.4421   21.052   7.4605   21.761   7.8965 -0.7091637 10.86337 
1 1 1   14   45    8 o   15.712   4.3275   1.7970   0.7428   1.4746   0.8786   3.5604   4.8046   11.795   3.4857   19.629   7.9220 -7.833881 8.654943 
1 1 1   14   45    9 o   33.525   4.5799   14.339   1.1984   15.357   1.5206   10.555   5.6555   38.928   1.9532   28.122   8.9491 10.80572 9.159767 
1 1 1   14   45   10 o   29.209   3.5609   8.9629   1.0894   8.2452   1.5176   10.789   3.8615   28.341   2.6774   30.077   6.5993 -1.736246 7.121746 
1 1 1   14   45   11 o   14.711   4.3733   1.3051   1.1013   1.5391   1.3978   0.4362   5.1917   12.525   4.4409   16.896   7.5355 -4.371415 8.746674 
1 1 1   14   45   12 o   16.188   4.3210   2.0710   1.1543   2.9491   1.4500  -1.3578   5.6617   16.237   4.3687   16.140   7.4564 0.9723091E-01 8.641969 
1 1 1   14   45   13 o   25.999   4.7931   6.9479   1.2491   5.4897   1.6005   12.131   5.6893   22.813   3.5079   29.186   8.9214 -6.372612 9.586234 
1 1 1   14   45   14 o   12.260   3.9439  -0.5134   1.3627  -0.4393   2.1473  -0.6420   3.7294   10.790   4.8283   13.730   6.2373 -2.939276 7.887775 
1 1 1   14   45   15 o   12.311   4.1567  -1.4533   1.4470  -1.0844   1.9753  -2.4637   5.4098   9.6503   4.4370   14.971   7.0303 -5.320966 8.313359 
1 1 1   14   45   16 o   24.891   3.2447   7.0128   1.1044   6.0948   2.2948   7.8643   2.1289   22.808   5.1518   26.975   3.9461 -4.166437 6.489464 
1 1 1   14   45   17 o   12.732   3.9336   0.4329   1.2441   1.0291   1.8555  -0.7803   3.7755   12.039   4.8979   13.425   6.1564 -1.385361 7.867117 
1 1 1   14   45   18 o   19.072   3.5486   4.3506   0.9898   3.2471   1.9538   5.4835   2.0060   16.505   5.2607   21.639   4.7638 -5.133816 7.097102 
1 1 1   14   45   19 o   14.041   4.2839   1.1485   1.5448   1.8278   2.5805   0.1352   3.8492   14.136   5.7677   13.946   6.3358 0.1909590 8.567876 
1 1 1   14   45   20 o   14.790   4.5003   1.6984   1.5667   1.6773   2.3869   1.7388   4.5588   13.665   5.5566   15.915   7.0805 -2.249763 9.000511 
1 1 1   14   45   21 o   11.051   3.4653   0.0268   1.0113  -0.8018   1.6681   1.3025   2.5682   8.8455   4.0714   13.256   5.6086 -4.410029 6.930590 
1 1 1   14   45   22 o   11.781   3.8466  -1.1678   1.5063   0.6359   2.2856  -4.6541   4.4175   11.907   5.1699   11.654   5.6972 0.2522974 7.693179 
1 1 1   14   45   23 o   25.964   3.6584   8.4833   1.3110   10.568   2.6143   6.3867   2.6296   30.158   4.3343   21.770   5.8948 8.387852 7.316795 
1 1 1   14   46    0 o   23.919   5.2474   6.6475   1.8372   5.7600   2.9092   8.1684   4.9859   22.278   6.2672   25.561   8.4180 -3.283085 10.49484 
1 1 1   14   46    1 o   49.993   3.3305   26.725   2.3512   25.989   4.5281   27.519   4.8906   49.363   4.5865   50.623   4.8304 -1.259964 6.661030 
1 1 1   14   46    2 o   15.215   4.8092  -0.4105   2.0929  -0.3287   3.7632  -0.5130   4.7155   14.530   6.4511   15.901   7.1341 -1.371497 9.618344 
1 1 1   14   46    3 o   20.512   5.1689   4.2260   1.8043   1.8739   2.8815   8.1654   4.8261   15.527   6.1868   25.496   8.2821 -9.968441 10.33779 
1 1 1   14   46    4 o   42.200   4.0063   19.731   2.2874   19.962   3.9598   19.415   5.4159   43.196   4.5836   41.203   6.5722 1.992252 8.012656 
1 1 1   14   46    5 o   13.837   4.5180  -2.1461   2.0735  -0.5407   3.6096  -4.3131   4.8722   14.009   6.2645   13.664   6.5119 0.3445568 9.035961 
1 1 1   14   46    6 o   16.748   4.6545   2.2332   1.6128   3.2287   2.5283   0.4792   4.4544   17.281   5.9875   16.215   7.1279 1.066021 9.308946 
1 1 1   14   46    7 o   23.003   4.9782   5.7292   2.0853   0.5929   3.9875   11.360   4.3715   15.589   6.7990   30.416   7.2736 -14.82717 9.956464 
1 1 1   14   46    8 o   22.321   4.9959   6.0624   1.7713   6.8782   3.6649   5.2992   3.4283   23.609   7.1491   21.034   6.9805 2.574615 9.991840 
1 1 1   14   46    9 o   37.672   3.9806   14.795   1.0976   13.913   1.3578   18.512   5.7262   37.050   1.8324   38.294   7.7475 -1.244205 7.961223 
1 1 1   14   46   10 o   13.602   4.3633   0.5085   1.0632   0.4116   1.3240   0.9032   5.3975   9.8773   4.0941   17.327   7.7066 -7.449286 8.726552 
1 1 1   14   46   11 o   61.522   2.9567   38.922   1.7734   36.898   2.3747   44.891   7.0042   60.227   1.9714   62.816   5.5751 -2.588570 5.913434 
1 1 1   14   46   12 o   13.347   4.1770  -0.0314   1.2991   1.3455   1.6835  -4.6848   5.6893   12.453   4.7875   14.241   6.8460 -1.787683 8.353905 
1 1 1   14   46   13 o   20.081   4.9882   4.2842   1.2989   3.3116   1.6957   7.4680   5.5511   17.005   4.7852   23.157   8.7538 -6.152119 9.976317 
1 1 1   14   46   14 o   17.032   5.0061   2.3810   1.4327   1.1151   1.9139   6.1501   5.6986   12.430   5.0068   21.634   8.6705 -9.204211 10.01227 
1 1 1   14   46   15 f   26.459   4.6935   9.2636   1.4503   9.9010   1.9261   7.3206   5.8706   30.640   3.1432   22.277   8.8451 8.362492 9.386955 
1 1 1   14   46   16 o   18.838   4.5495   4.0963   1.5322   5.3053   2.1320   1.0076   5.4467   21.095   5.1017   16.581   7.5341 4.514202 9.098915 
1 1 1   14   46   17 o   16.444   3.8163   3.2247   1.0404   2.6419   2.1473   3.7724   2.0183   15.248   5.4944   17.641   5.2981 -2.393011 7.632681 
1 1 1   14   46   18 o   25.847   3.3400   7.6831   1.1811   9.6829   2.7279   6.1563   2.0828   28.914   4.7173   22.779   4.7297 6.135098 6.679997 
1 1 1   14   46   19 o   10.319   3.2336  -0.3467   0.9404  -1.4285   1.6865   1.0168   2.1258   8.2965   3.9040   12.342   5.1560 -4.045292 6.467263 
1 1 1   14   46   20 o   15.019   4.2965   1.5293   1.6351   3.9322   2.5897  -2.5866   4.4360   17.317   6.0541   12.721   6.0983 4.595486 8.593081 
1 1 1   14   46   21 o   19.189   4.5436   4.4731   1.5525   9.6860   3.8492   0.9492   2.6020   25.607   7.2107   12.772   5.5303 12.83522 9.087284 
1 1 1   14   46   22 o   10.430   3.4187  -0.5624   1.0639  -1.0875   1.6865   0.3348   2.8815   8.4990   3.9791   12.362   5.5603 -3.862556 6.837395 
1 1 1   14   47    0 o   24.578   4.9696   7.2722   1.7271   7.8858   2.5252   5.9443   5.4651   26.645   4.9237   22.511   8.6339 4.134066 9.939206 
1 1 1   14   47    1 o   20.155   5.3520   4.3507   2.0798   5.1026   3.5543   3.2901   5.0135   20.868   7.1075   19.443   8.0037 1.424900 10.70405 
1 1 1   14   47    2 o   26.647   5.4329   8.9873   2.2053   10.224   3.7663   7.2407   5.3207   29.347   6.5802   23.948   8.6469 5.398882 10.86588 
1 1 1   14   47    3 o   15.209   4.8619  -0.6795   2.1688  -1.5667   3.7908   0.5069   5.0688   13.441   6.1659   16.977   7.5189 -3.536624 9.723841 
1 1 1   14   47    4 o   32.061   4.2724   11.822   1.8620   11.741   4.1472   11.889   3.3792   31.222   6.8292   32.899   5.1357 -1.676678 8.544769 
1 1 1   14   47    5 o   21.934   5.6009   5.8488   2.2003   5.4897   3.9137   6.3099   5.0258   21.315   7.4434   22.552   8.3711 -1.236977 11.20177 
1 1 1   14   47    6 o   23.484   5.2707   6.1646   2.1677   1.3517   3.7908   12.592   5.0627   15.906   6.7754   31.062   8.0756 -15.15593 10.54137 
1 1 1   14   47    7 o   38.621   5.1690   19.993   2.5663   26.327   4.4329   11.283   6.0948   49.258   4.4997   27.984   9.3073 21.27444 10.33791 
1 1 1   14   47    8 o   22.181   5.6314   6.1882   2.2256   4.6909   3.9905   8.0763   5.0319   19.953   7.4487   24.410   8.4480 -4.457211 11.26288 
1 1 1   14   47    9 o   12.435   3.8521  -0.4263   1.3409   1.2472   2.1228  -3.2963   3.6403   13.093   5.2733   11.778   5.6167 1.314998 7.704213 
1 1 1   14   47   10 o   22.627   4.6545   5.7777   1.1405   5.6003   1.4193   6.5034   5.8061   23.151   3.0653   22.103   8.7899 1.047802 9.309000 
1 1 1   14   47   11 o   15.009   4.2545   1.6786   1.0848   2.1627   1.3793  -0.1044   5.0811   14.013   4.4151   16.006   7.2740 -1.993444 8.509017 
1 1 1   14   47   12 o   24.581   4.4555   7.1304   1.1802   7.0410   1.5421   7.4219   5.0289   25.989   2.9670   23.173   8.4025 2.815777 8.910936 
1 1 1   14   47   13 o   13.230   3.9355  -0.5440   1.3932   2.2333   1.9046  -8.1101   5.1886   14.448   5.1777   12.012   5.9281 2.435668 7.870926 
1 1 1   14   47   14 o   15.854   4.2864   2.0015   1.2999   3.2625   1.6804  -2.3071   5.7416   16.696   4.7845   15.012   7.1135 1.684789 8.572845 
1 1 1   14   47   15 o   14.391   4.7589  -0.1428   1.5570  -1.8616   2.0920   4.8599   6.0887   9.1140   4.3071   19.669   8.4876 -10.55497 9.517866 
1 1 1   14   47   16 o   17.713   4.1050   3.7858   1.2772   4.8691   1.9784   1.8125   3.6035   20.157   4.9394   15.269   6.5580 4.888027 8.210016 
1 1 1   14   47   17 o   17.904   4.9027   3.7553   1.4436   2.0675   2.0429   7.8213   4.9213   13.892   5.2931   21.916   8.2540 -8.024034 9.805380 
1 1 1   14   47   18 o   15.577   4.4970   1.4509   1.7317   3.6895   2.4515  -3.9352   5.8982   17.134   5.8998   14.021   6.7885 3.113832 8.993980 
1 1 1   14   47   19 f   14.921   3.9635   2.4623   1.1793   3.9260   2.4576   1.1121   2.2671   17.320   5.9101   12.523   5.2828 4.796313 7.927017 
1 1 1   14   47   20 o   19.145   4.1991   4.9052   1.2537   4.9306   2.4330   4.8783   2.5866   19.287   5.8219   19.003   6.0526 0.2832413 8.398169 
1 1 1   14   47   21 o   12.225   3.7054   0.8985   1.1667   1.5698   2.1381   0.0922   2.5682   12.839   5.2462   11.610   5.2343 1.228924 7.410849 
1 1 1   14   48    0 o   13.724   4.2044   0.2877   1.5179  -0.7772   2.9123   1.4469   3.1703   12.293   5.5563   15.155   6.3116 -2.861677 8.408846 
1 1 1   14   48    1 o   13.399   4.4321  -2.6647   2.0622  -4.5773   3.7847  -0.3748   4.5312   11.411   5.5093   15.388   6.9441 -3.976941 8.864183 
1 1 1   14   48    2 o   16.845   5.0365   1.6106   2.1258   3.2655   3.9690  -0.2980   4.5773   18.205   7.2588   15.484   6.9840 2.721280 10.07301 
1 1 1   14   48    3 o   20.009   5.4388   4.4339   2.2281   5.6955   3.9967   2.8447   5.0350   21.413   7.5176   18.605   7.8618 2.807665 10.87758 
1 1 1   14   48    4 o   20.552   5.3323   4.8674   1.8349   3.9076   2.7832   6.7246   5.3852   18.379   6.2895   22.724   8.6127 -4.345377 10.66469 
1 1 1   14   48    5 o   18.619   5.2461   3.5696   2.0075   3.0321   3.4068   4.3407   4.8875   17.341   6.7806   19.898   8.0069 -2.557367 10.49219 
1 1 1   14   48    6 o   14.120   4.6234  -1.6394   2.1730  -0.9062   3.8123  -2.6112   5.0534   13.745   6.2607   14.496   6.8049 -0.7513428 9.246812 
1 1 1   14   48    7 o   13.843   4.3829  -1.2285   1.8938  -4.6019   3.8707   2.0029   3.7079   11.440   5.5321   16.246   6.7997 -4.805526 8.765845 
1 1 1   14   48    8 o   17.742   5.2475   2.8247   1.9831   1.9046   3.0505   4.5343   5.6678   15.326   6.2649   20.158   8.4200 -4.832138 10.49505 
1 1 1   14   48    9 f   30.909   5.0143   12.351   2.1441   13.968   3.6557   10.058   5.1855   35.195   5.1934   26.622   8.5791 8.573610 10.02854 
1 1 1   14   48   10 o   13.731   4.1012   1.1945   1.0398   1.0936   1.3947   1.4899   4.0858   11.382   4.3627   16.080   6.9460 -4.698351 8.202401 
1 1 1   14   48   11 f   17.082   3.8474   2.5594   1.2556   4.8107   1.6558  -4.5035   5.1947   20.714   4.1432   13.450   6.4842 7.264389 7.694860 
1 1 1   14   48   12 o   16.929   4.3054   3.1780   1.2313   3.4283   1.7695   2.6051   4.0489   17.070   4.9157   16.788   7.0698 0.2815723 8.610777 
1 1 1   14   48   13 o   15.019   4.5742   1.4846   1.3762   1.8954   1.7787   0.0799   6.0826   13.518   4.9875   16.521   7.6694 -3.003744 9.148458 
1 1 1   14   48   14 o   20.556   4.5981   5.3362   1.4720   6.0641   1.9661   3.1672   5.8583   22.966   4.4389   18.146   8.0539 4.819756 9.196142 
1 1 1   14   48   15 o   13.558   4.0883   1.0114   1.3783   1.9630   2.1258  -0.7434   3.9199   13.804   5.3647   13.311   6.1705 0.4933062 8.176508 
1 1 1   14   48   16 o   17.571   4.9664   3.6427   1.5694   2.9829   2.1842   5.3268   5.5757   15.767   5.5552   19.376   8.2342 -3.609651 9.932880 
1 1 1   14   48   17 o   18.024   5.9249   4.2179   2.4699   4.2179   2.4699  ?   ?    18.024   5.9249  ?   ?       ?      ? 
1 1 1   14   48   18 o   28.107   3.9510   8.8750   2.2211   8.8750   2.2211  ?   ?    28.107   3.9510  ?   ?       ?      ? 
1 1 1   14   48   19 o   14.247   4.1227   0.7962   1.4037   2.9000   1.7971  -6.7092   6.4113   15.341   5.0539   13.153   6.5149 2.188244 8.245388 
1 1 1   14   48   20 o   14.154   3.9397   2.1126   1.1989   3.7816   2.5682   0.6513   2.2487   16.632   6.0072   11.675   5.0988 4.957175 7.879375 
1 1 1   14   49    0 o   14.952   4.6844   0.3875   1.7940   1.3763   2.6235  -1.7510   5.6740   14.111   5.7961   15.794   7.3607 -1.682696 9.368763 
1 1 1   14   49    1 o   22.715   5.8955   6.8228   2.4396   6.0334   4.2885   7.8643   5.6586   21.675   7.7692   23.755   8.8696 -2.079443 11.79109 
1 1 1   14   49    2 o   24.166   5.7553   7.9449   2.3277   8.0333   4.2824   7.8397   5.0995   24.524   7.7855   23.809   8.4782 0.7147675 11.51065 
1 1 1   14   49    3 o   14.779   4.7836  -0.8660   2.2586  -1.0537   4.2916  -0.6574   4.7677   14.309   6.5626   15.249   6.9617 -0.9402046 9.567252 
1 1 1   14   49    4 o   18.133   4.5857   3.7757   1.4958   4.2824   2.5498   3.0566   3.6188   18.896   6.0084   17.369   6.9293 1.527308 9.171496 
1 1 1   14   49    5 o   17.219   4.9857   1.5785   2.1983   5.0749   3.8676  -3.0259   5.0934   20.209   7.3648   14.228   6.7223 5.980838 9.971432 
1 1 1   14   49    6 o   21.988   5.7473   6.3180   2.4003   7.0779   4.2578   5.3361   5.5019   23.062   7.7792   20.914   8.4623 2.148209 11.49459 
1 1 1   14   49    7 o   26.441   5.9889   9.5640   2.4548   6.9274   4.1288   13.431   6.0549   22.845   7.6604   30.037   9.2080 -7.191624 11.97787 
1 1 1   14   49    8 o   17.990   5.2571   3.2005   2.1685   2.2118   4.0489   4.3407   4.6694   16.654   7.0442   19.326   7.8057 -2.672070 10.51423 
1 1 1   14   49    9 o   27.700   4.8402   10.098   1.8388   10.835   2.8662   8.7798   5.1302   31.145   4.6013   24.254   8.5170 6.890896 9.680492 
1 1 1   14   49   10 o   12.055   3.6360  -0.6367   1.0766   1.6128   1.3455  -9.6399   5.3852   12.420   4.3618   11.690   5.8188 0.7305622 7.272072 
1 1 1   14   49   11 o   14.682   4.5620   1.4386   1.1783   1.0353   1.4930   2.9491   5.5910   11.333   4.4729   18.031   7.9525 -6.697776 9.124052 
1 1 1   14   49   12 o   15.237   4.7804   0.0065   1.5744  -2.9829   2.2026   7.4987   5.5204   8.5489   4.1409   21.926   8.6176 -13.37706 9.560822 
1 1 1   14   49   13 o   12.909   4.1005   0.0629   1.3396   1.2411   1.7756  -3.5574   5.4559   12.115   4.8463   13.703   6.6158 -1.588015 8.200947 
1 1 1   14   49   14 o   26.544   3.8082   7.2850   1.3107   2.6173   1.8924   17.802   4.2639   14.913   5.1788   38.175   5.5847 -23.26170 7.616392 
1 1 1   14   49   15 o   18.796   5.0572   4.3502   1.4842   3.4007   1.9968   7.0994   5.7815   16.656   5.3193   20.936   8.6028 -4.280632 10.11445 
1 1 1   14   49   16 o   12.459   4.1367  -0.1493   1.3742  -0.3656   1.8985   0.4178   4.9766   9.9219   4.4853   14.996   6.9520 -5.074075 8.273350 
1 1 1   14   49   17 o   23.105   4.6440   6.3836   2.0705   6.3836   2.0705  ?   ?    23.105   4.6440  ?   ?       ?      ? 
1 1 1   14   49   18 o   11.588   5.2824  -0.2826   2.7249  -0.2826   2.7249  ?   ?    11.588   5.2824  ?   ?       ?      ? 
1 1 1   14   50    0 o   26.218   5.7496   8.9073   2.1366   7.0717   3.2502   12.429   6.2362   23.784   6.6028   28.653   9.4146 -4.868938 11.49920 
1 1 1   14   50    1 o   29.515   5.7152   11.863   2.4360   12.033   4.2179   11.631   5.7661   30.892   6.9892   28.137   9.0445 2.755241 11.43030 
1 1 1   14   50    2 o   22.018   5.7260   5.6745   2.3923   1.6497   4.0704   11.412   5.8030   16.260   6.9763   27.776   9.0817 -11.51613 11.45193 
1 1 1   14   50    3 o   23.292   5.7989   7.3285   2.5387   9.4280   4.4483   4.5373   5.9136   26.355   7.8553   20.229   8.5326 6.126612 11.59784 
1 1 1   14   50    4 o   15.040   4.9167  -1.3351   2.3296  -3.9352   3.9844   2.3255   5.6095   11.936   5.7359   18.144   7.9872 -6.207264 9.833436 
1 1 1   14   50    5 o   29.269   5.0425   11.672   2.1388   13.867   3.4929   8.2053   5.5173   35.000   4.9898   23.538   8.7642 11.46197 10.08510 
1 1 1   14   50    6 o   21.377   5.4485   6.2388   2.1312   5.2961   4.3469   7.1455   4.1810   20.093   7.7020   22.662   7.7087 -2.568277 10.89703 
1 1 1   14   50    7 o   13.682   4.5653  -2.0183   2.1950  -3.2225   3.8093  -0.3809   5.1794   11.872   5.6816   15.492   7.1476 -3.620153 9.130630 
1 1 1   14   50    8 o   15.368   4.9166   0.1806   2.2751   1.7910   3.6035  -2.5774   6.1716   15.456   6.5954   15.280   7.2932 0.1755209 9.833103 
1 1 1   14   50    9 o   17.308   4.9879   2.9780   1.9800   0.7127   3.7294   5.5419   4.2209   14.505   6.4335   20.110   7.6241 -5.605078 9.975823 
1 1 1   14   50   10 o   25.295   5.7241   9.4633   2.2480   7.9196   3.8400   11.643   5.4221   23.675   7.3483   26.914   8.7786 -3.238945 11.44817 
1 1 1   14   50   11 o   11.242   3.8676  -0.7547   1.0467  -0.6451   1.3148  -1.1827   5.1333   7.9815   3.6489   14.503   6.8206 -6.521573 7.735273 
1 1 1   14   50   12 o   14.277   4.2526   1.5954   1.1760   1.8493   1.5329   0.7588   5.0504   13.015   4.6470   15.538   7.1233 -2.522473 8.505100 
1 1 1   14   50   13 o   14.848   4.3556   1.8168   1.3198   2.2794   1.7848   0.5038   5.0657   14.190   5.0195   15.507   7.1196 -1.317074 8.711141 
1 1 1   14   50   14 o   14.161   4.6741   0.8062   1.3271  -0.4946   1.6988   5.4497   6.0641   9.2789   4.2139   19.044   8.3445 -9.765113 9.348107 
1 1 1   14   50   15 o   13.457   4.6628  -0.7509   1.5466  -2.5405   2.0122   5.1947   6.6847   8.2264   3.9800   18.687   8.4336 -10.46052 9.325572 
1 1 1   14   50   16 o   20.932   4.7840   5.3391   1.9599   5.3391   1.9599  ?   ?    20.932   4.7840  ?   ?       ?      ? 
1 1 1   14   50   17 o   11.767   5.1379   0.6513   2.2825   0.6513   2.2825  ?   ?    11.767   5.1379  ?   ?       ?      ? 
1 1 1   14   51    0 o   19.059   4.9821   3.1335   2.2459   7.7046   3.7663  -3.6188   5.5634   23.860   7.2518   14.258   6.8335 9.602416 9.964163 
1 1 1   14   51    1 o   18.219   5.3122   3.3795   2.3141   5.2316   4.2301   1.1428   5.1087   19.945   7.6116   16.494   7.4121 3.451424 10.62430 
1 1 1   14   51    2 f   18.722   5.2253   3.5128   2.2735   7.2806   4.4145  -0.4884   4.6879   22.567   7.9029   14.877   6.8382 7.690013 10.45065 
1 1 1   14   51    3 o   15.537   5.0564   0.0536   2.4155  -0.5407   3.9752   0.9738   6.1563   13.885   6.3465   17.188   7.8735 -3.302608 10.11282 
1 1 1   14   51    4 o   35.365   4.2496   15.277   2.0577   18.085   4.2516   12.644   3.9875   39.249   5.4163   31.481   6.5499 7.767473 8.499296 
1 1 1   14   51    5 o   14.498   6.0918   1.5729   2.9952   1.5729   2.9952  ?   ?    14.498   6.0918  ?   ?       ?      ? 
1 1 1   14   51    6 o   17.770   7.2387   3.6495   4.0581   3.6495   4.0581  ?   ?    17.770   7.2387  ?   ?       ?      ? 
1 1 1   14   51    7 o   23.432   5.6428   8.1915   2.4941   11.032   4.4390   4.5496   5.6924   27.734   7.7221   19.129   8.2301 8.605284 11.28560 
1 1 1   14   51    8 o   21.382   7.5734   6.7062   4.0643   6.7062   4.0643  ?   ?    21.382   7.5734  ?   ?       ?      ? 
1 1 1   14   51    9 o   26.849   5.9347   10.922   2.3547   7.0748   3.7448   17.440   6.3437   21.965   7.2955   31.733   9.3626 -9.768196 11.86938 
1 1 1   14   51   10 o   21.547   5.8718   7.4159   2.6258   8.6815   4.6940   5.8091   5.9597   23.362   8.1523   19.731   8.4528 3.630241 11.74352 
1 1 1   14   51   11 o   13.937   4.5108   0.8430   1.3522   0.5222   1.7572   1.9139   5.8675   10.882   4.6235   16.991   7.7469 -6.108613 9.021685 
1 1 1   14   51   12 o   13.267   5.8619   0.7496   3.0566   0.7496   3.0566  ?   ?    13.267   5.8619  ?   ?       ?      ? 
1 1 1   14   51   13 o   11.769   5.0472   0.7311   2.1289   0.7311   2.1289  ?   ?    11.769   5.0472  ?   ?       ?      ? 
1 1 1   14   51   14 o   11.562   5.3364  -0.7158   2.8907  -0.7158   2.8907  ?   ?    11.562   5.3364  ?   ?       ?      ? 
1 1 1   14   51   15 o   12.675   3.9981  -0.8436   1.4680   1.7940   1.8801 -10.2390   6.6970   12.995   5.0461   12.355   6.2028 0.6401720 7.996102 
1 1 1   14   52    0 o   18.887   5.7390   4.1971   2.7524   4.0305   5.1702   4.3868   5.8859   18.607   7.9188   19.166   8.3088 -0.5593166 11.47797 
1 1 1   14   52    1 o   13.995   4.6262  -1.7534   2.3262   0.3686   4.3192  -4.2301   5.0411   14.884   6.7450   13.105   6.3333 1.778955 9.252308 
1 1 1   14   52    2 o   10.531   3.6133  -6.0709   1.8325 -12.6966   4.4636  -1.4561   3.1089   9.3931   4.7545   11.669   5.4424 -2.276115 7.226633 
1 1 1   14   52    3 o   14.570   4.7280  -0.1536   2.2152   0.3963   4.1779  -0.7741   4.7155   14.664   6.6401   14.475   6.7324 0.1886940 9.455973 
1 1 1   14   52    4 o   18.311   5.6561   3.3715   2.6953  -0.0092   4.6295   8.0824   6.4512   14.795   6.7983   21.827   9.0415 -7.032290 11.31220 
1 1 1   14   52    5 o   22.868   8.0822   8.2637   4.6264   8.2637   4.6264  ?   ?    22.868   8.0822  ?   ?       ?      ? 
1 1 1   14   52    6 o   27.508   6.4064   10.036   3.4621   10.036   3.4621  ?   ?    27.508   6.4064  ?   ?       ?      ? 
1 1 1   14   52    7 o   16.521   6.9193   2.9768   3.8431   2.9768   3.8431  ?   ?    16.521   6.9193  ?   ?       ?      ? 
1 1 1   14   52    8 o   17.886   7.0060   4.1134   3.6403   4.1134   3.6403  ?   ?    17.886   7.0060  ?   ?       ?      ? 
1 1 1   14   52    9 o   15.287   6.8840   1.2073   4.4298   1.2073   4.4298  ?   ?    15.287   6.8840  ?   ?       ?      ? 
1 1 1   14   52   10 o   16.967   7.2108   3.5113   4.2762   3.5113   4.2762  ?   ?    16.967   7.2108  ?   ?       ?      ? 
1 1 1   14   52   11 o   19.447   4.0073   4.3715   1.5053   4.3715   1.5053  ?   ?    19.447   4.0073  ?   ?       ?      ? 
1 1 1   14   52   12 o   11.417   4.8576   0.7281   1.9446   0.7281   1.9446  ?   ?    11.417   4.8576  ?   ?       ?      ? 
1 1 1   14   52   13 f   11.615   5.3290  -0.4454   2.8324  -0.4454   2.8324  ?   ?    11.615   5.3290  ?   ?       ?      ? 
1 1 1   14   53    0 o   18.767   5.0417   4.2624   2.0088   8.5555   4.3377   0.5591   3.7417   23.485   7.8518   14.048   6.3264 9.437851 10.08336 
1 1 1   14   53    1 o   18.912   5.2714   3.8360   2.4557   8.8719   4.6019  -1.9261   5.2654   23.636   8.0874   14.188   6.7636 9.447916 10.54286 
1 1 1   14   53    2 o   14.655   4.5453   1.2545   1.7255   3.2195   4.2148  -0.1075   2.9215   16.971   7.1832   12.338   5.5715 4.633151 9.090674 
1 1 1   14   53    3 o   15.592   4.7115   2.0066   1.7190   4.5189   4.4636   0.4332   2.7955   18.474   7.5695   12.709   5.6120 5.764637 9.422951 
1 1 1   14   53    4 o   20.492   5.7995   6.3771   2.5264   5.8614   4.5742   7.0134   5.6433   20.009   7.8501   20.974   8.5388 -0.9653759 11.59892 
1 1 1   14   53    5 o   14.780   4.9583  -1.3759   2.7212  -0.7311   4.6633  -2.2794   6.5341   14.261   6.6568   15.299   7.3503 -1.037920 9.916646 
1 1 1   14   53    6 o   16.219   6.9939   2.6388   4.1288   2.6388   4.1288  ?   ?    16.219   6.9939  ?   ?       ?      ? 
1 1 1   14   53    7 o   23.720   4.9884   6.8598   2.2917   6.8598   2.2917  ?   ?    23.720   4.9884  ?   ?       ?      ? 
1 1 1   14   53    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   53    9 o   21.035   7.9054   7.2622   4.5097   7.2622   4.5097  ?   ?    21.035   7.9054  ?   ?       ?      ? 
1 1 1   14   53   10 o   15.851   6.7570   2.7863   3.7755   2.7863   3.7755  ?   ?    15.851   6.7570  ?   ?       ?      ? 
1 1 1   14   53   11 o   14.035   6.3822   0.8202   3.9260   0.8202   3.9260  ?   ?    14.035   6.3822  ?   ?       ?      ? 
1 1 1   14   54    0 o   11.162   4.7470   0.6267   1.8555   0.6267   1.8555  ?   ?    11.162   4.7470  ?   ?       ?      ? 
1 1 1   14   54    1 o   15.882   4.9975  -0.0243   2.6176   5.3146   4.6111  -7.0349   6.0549   18.909   7.7116   12.855   6.3585 6.053646 9.994935 
1 1 1   14   54    2 f   19.904   7.4151   6.0027   3.9506   6.0027   3.9506  ?   ?    19.904   7.4151  ?   ?       ?      ? 
1 1 1   14   54    3 o   12.553   4.1593  -0.8618   1.7496  -0.5192   4.3346  -1.0936   2.9338   13.745   6.4167   11.360   5.2939 2.384997 8.318618 
1 1 1   14   54    4 o   13.317   4.4601  -1.4478   2.2257  -1.0936   4.0888  -1.8708   4.8845   13.069   6.1324   13.566   6.4780 -0.4968739 8.920223 
1 1 1   14   54    5 o   19.184   5.2112   5.1557   2.0860   8.8719   4.5281   1.9814   3.8676   23.162   8.0142   15.206   6.6634 7.956249 10.42249 
1 1 1   14   54    6 o   17.114   6.9748   3.8769   3.7693   3.8769   3.7693  ?   ?    17.114   6.9748  ?   ?       ?      ? 
1 1 1   14   54    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   54    8 o   16.576   6.6111   3.6557   3.2932   3.6557   3.2932  ?   ?    16.576   6.6111  ?   ?       ?      ? 
1 1 1   14   54    9 o   25.479   6.6903   9.4157   3.4529   9.4157   3.4529  ?   ?    25.479   6.6903  ?   ?       ?      ? 
1 1 1   14   55    0 o   14.491   5.9376   2.1873   2.7464   2.1873   2.7464  ?   ?    14.491   5.9376  ?   ?       ?      ? 
1 1 1   14   55    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   55    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   55    3 o   13.492   4.3335   0.4407   1.7609  -0.5130   4.5281   1.0476   2.8815   13.803   6.4728   13.180   5.7637 0.6236687 8.667027 
1 1 1   14   55    4 o   13.766   4.4552   0.0333   1.8233   4.0090   4.5803  -2.5958   3.0290   17.150   7.3807   10.382   4.9920 6.768075 8.910347 
1 1 1   14   55    5 o   16.438   5.2723   2.9220   2.5634   0.8264   4.4421   5.7815   6.0611   14.427   6.6419   18.449   8.1897 -4.021791 10.54452 
1 1 1   15    0    0 o  112.984   2.1920  127.811   4.9490  127.811   4.9490  127.811   4.9490  112.984   2.1920  112.984   2.1920 0.000000 0.000000 
1 1 1   15    0    1 o  235.944   3.4637  557.187   16.337  557.187   16.337  557.187   16.337  235.944   3.4637  235.944   3.4637 0.000000 0.000000 
1 1 1   15    0    2 o   79.971   1.9232   64.070   3.0720   64.070   3.0720   64.070   3.0720   79.971   1.9232   79.971   1.9232 0.000000 0.000000 
1 1 1   15    0    3 o   34.007   2.1495   11.704   1.4500   11.704   1.4500   11.704   1.4500   34.007   2.1495   34.007   2.1495 0.000000 0.000000 
1 1 1   15    0    4 o   32.156   1.9152   10.451   1.2227   10.451   1.2227   10.451   1.2227   32.156   1.9152   32.156   1.9152 0.000000 0.000000 
1 1 1   15    0    5 o   38.473   1.7080   14.890   1.3087   14.890   1.3087   14.890   1.3087   38.473   1.7080   38.473   1.7080 0.000000 0.000000 
1 1 1   15    0    6 o  301.309   3.8742  908.718   23.338  908.718   23.338  908.718   23.338  301.309   3.8742  301.309   3.8742 0.000000 0.000000 
1 1 1   15    0    7 o  268.767   3.6557  723.068   19.642  723.068   19.642  723.068   19.642  268.767   3.6557  268.767   3.6557 0.000000 0.000000 
1 1 1   15    0    8 o  136.058   2.1145  185.281   5.7508  185.281   5.7508  185.281   5.7508  136.058   2.1145  136.058   2.1145 0.000000 0.000000 
1 1 1   15    0    9 o  144.906   2.4395  210.211   7.0656  210.211   7.0656  210.211   7.0656  144.906   2.4395  144.906   2.4395 0.000000 0.000000 
1 1 1   15    0   10 o  117.492   2.1259  138.212   4.9920  138.212   4.9920  138.212   4.9920  117.492   2.1259  117.492   2.1259 0.000000 0.000000 
1 1 1   15    0   11 o   83.033   1.9800   69.077   3.2840   69.077   3.2840   69.077   3.2840   83.033   1.9800   83.033   1.9800 0.000000 0.000000 
1 1 1   15    0   12 o  272.975   3.8218  746.268   20.856  746.268   20.856  746.268   20.856  272.975   3.8218  272.975   3.8218 0.000000 0.000000 
1 1 1   15    0   13 o  124.855   2.3060  156.104   5.7539  156.104   5.7539  156.104   5.7539  124.855   2.3060  124.855   2.3060 0.000000 0.000000 
1 1 1   15    0   14 o   45.863   1.8215   21.138   1.6650   21.138   1.6650   21.138   1.6650   45.863   1.8215   45.863   1.8215 0.000000 0.000000 
1 1 1   15    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   17 o  255.467   3.3918  653.654   17.323  653.654   17.323  653.654   17.323  255.467   3.3918  255.467   3.3918 0.000000 0.000000 
1 1 1   15    0   18 o  191.578   2.7722  367.528   10.617  367.528   10.617  367.528   10.617  191.578   2.7722  191.578   2.7722 0.000000 0.000000 
1 1 1   15    0   19 o   21.623   2.9443   4.7985   1.2534   4.7985   1.2534   4.7985   1.2534   21.623   2.9443   21.623   2.9443 0.000000 0.000000 
1 1 1   15    0   20 o   5.5071   3.9058  -1.7971   1.6558  -1.7971   1.6558  -1.7971   1.6558   5.5071   3.9058   5.5071   3.9058 0.000000 0.000000 
1 1 1   15    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   22 o   50.283   2.0108   25.430   2.0152   25.430   2.0152   25.430   2.0152   50.283   2.0108   50.283   2.0108 0.000000 0.000000 
1 1 1   15    0   23 o   71.931   1.7319   51.877   2.4883   51.877   2.4883   51.877   2.4883   71.931   1.7319   71.931   1.7319 0.000000 0.000000 
1 1 1   15    0   24 o   65.570   2.0400   43.183   2.6696   43.183   2.6696   43.183   2.6696   65.570   2.0400   65.570   2.0400 0.000000 0.000000 
1 1 1   15    0   25 o   8.7892   5.2263   0.8970   1.5729   0.8970   1.5729   0.8970   1.5729   8.7892   5.2263   8.7892   5.2263 0.000000 0.000000 
1 1 1   15    0   26 o   8.9164   4.9276   1.1305   1.2626   1.1305   1.2626   1.1305   1.2626   8.9164   4.9276   8.9164   4.9276 0.000000 0.000000 
1 1 1   15    0   27 o  104.313   1.9600  109.166   4.0858  109.166   4.0858  109.166   4.0858  104.313   1.9600  104.313   1.9600 0.000000 0.000000 
1 1 1   15    0   28 o   66.710   1.8497   44.710   2.4637   44.710   2.4637   44.710   2.4637   66.710   1.8497   66.710   1.8497 0.000000 0.000000 
1 1 1   15    0   29 o   39.380   2.3140   15.735   1.8094   15.735   1.8094   15.735   1.8094   39.380   2.3140   39.380   2.3140 0.000000 0.000000 
1 1 1   15    0   30 o   4.3891   3.1584  -1.6282   1.1981  -1.6282   1.1981  -1.6282   1.1981   4.3891   3.1584   4.3891   3.1584 0.000000 0.000000 
1 1 1   15    0   31 o   61.214   2.3537   37.890   2.8723   37.890   2.8723   37.890   2.8723   61.214   2.3537   61.214   2.3537 0.000000 0.000000 
1 1 1   15    0   32 o   14.150   6.5981   3.0874   2.0644   3.0874   2.0644   3.0874   2.0644   14.150   6.5981   14.150   6.5981 0.000000 0.000000 
1 1 1   15    0   33 o   51.304   2.5067   26.782   2.5590   26.782   2.5590   26.782   2.5590   51.304   2.5067   51.304   2.5067 0.000000 0.000000 
1 1 1   15    0   34 o   34.547   2.5395   12.276   1.7357   12.276   1.7357   12.276   1.7357   34.547   2.5395   34.547   2.5395 0.000000 0.000000 
1 1 1   15    0   35 o   33.541   3.5897   11.956   2.3593   11.956   2.3593   11.956   2.3593   33.541   3.5897   33.541   3.5897 0.000000 0.000000 
1 1 1   15    0   36 o   10.873   6.4024   1.7388   2.3224   1.7388   2.3224   1.7388   2.3224   10.873   6.4024   10.873   6.4024 0.000000 0.000000 
1 1 1   15    0   37 o   46.929   2.3860   22.570   2.2272   22.570   2.2272   22.570   2.2272   46.929   2.3860   46.929   2.3860 0.000000 0.000000 
1 1 1   15    0   38 o   64.216   2.6698   42.483   3.4161   42.483   3.4161   42.483   3.4161   64.216   2.6698   64.216   2.6698 0.000000 0.000000 
1 1 1   15    0   39 f   10.813   6.2492   1.9415   2.1473   1.9415   2.1473   1.9415   2.1473   10.813   6.2492   10.813   6.2492 0.000000 0.000000 
1 1 1   15    0   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1    0 o  147.600   1.5606  217.299   3.2495  198.721   6.1716  237.957   6.8628  140.956   2.1892  154.244   2.2247 -13.28831 3.121183 
1 1 1   15    1    1 o  181.927   1.9752  331.478   5.0651  340.408   9.7720  321.868   10.515  184.476   2.6486  179.377   2.9311 5.099380 3.950490 
1 1 1   15    1    2 o  162.628   1.8449  262.175   4.2081  229.030   7.6554  302.635   9.3450  151.317   2.5296  173.938   2.6863 -22.62079 3.689863 
1 1 1   15    1    3 f  442.122   3.8961  1954.25   24.314  2048.77   51.001  1868.12   46.467  452.309   5.6379  431.935   5.3789 20.37363 7.792214 
1 1 1   15    1    4 o  336.286   3.0922  1131.40   14.697  1159.65   30.189  1104.60   28.640  340.370   4.4347  332.203   4.3107 8.167725 6.184496 
1 1 1   15    1    5 o  331.582   3.0096  1100.47   14.108  1105.60   28.689  1095.51   27.759  332.337   4.3163  330.827   4.1953 1.510040 6.019238 
1 1 1   15    1    6 o  108.985   1.4300  119.094   2.1933  113.099   4.5588  124.652   4.2271  106.334   2.1437  111.636   1.8932 -5.302612 2.859999 
1 1 1   15    1    7 o  183.942   1.8837  337.435   4.8766  320.151   9.1054  357.366   10.500  178.890   2.5450  188.994   2.7779 -10.10371 3.767430 
1 1 1   15    1    8 o  342.622   3.0445  1173.47   14.724  1116.08   28.136  1236.47   30.889  333.859   4.2138  351.385   4.3953 -17.52551 6.088924 
1 1 1   15    1    9 o   86.427   1.3143   74.722   1.6057   71.264   3.1764   78.256   3.2471   84.405   1.8817   88.449   1.8356 -4.044365 2.628689 
1 1 1   15    1   10 o   61.957   1.1864   38.074   1.0277   42.197   2.3132   34.778   1.8493   64.948   1.7808   58.965   1.5682 5.983047 2.372849 
1 1 1   15    1   11 f   62.612   1.2224   37.973   1.0513   29.209   1.7756   50.694   2.5774   54.037   1.6430   71.186   1.8103 -17.14986 2.444713 
1 1 1   15    1   12 o  206.124   2.1389  424.592   6.2192  444.122   13.124  407.000   11.821  210.615   3.1155  201.634   2.9313 8.980194 4.277753 
1 1 1   15    1   13 o  211.669   2.3068  444.139   6.8034  404.244   12.091  495.467   15.557  200.934   3.0088  222.404   3.4974 -21.47086 4.613511 
1 1 1   15    1   14 o   76.491   1.2771   58.397   1.3734   60.761   2.9645   56.356   2.5590   77.928   1.9021   75.054   1.7047 2.874115 2.554209 
1 1 1   15    1   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1   17 o   83.643   1.2323   69.037   1.4395   85.014   3.2655   56.442   2.5743   92.177   1.7713   75.108   1.7138 17.06937 2.464666 
1 1 1   15    1   18 o   59.592   1.2861   35.592   1.0707   36.179   1.9753   34.898   2.3378   60.133   1.6424   59.052   1.9794 1.081211 2.572113 
1 1 1   15    1   19 o   98.355   1.3527   96.840   1.8787  104.875   3.8246   89.082   3.6925  102.368   1.8681   94.342   1.9570 8.025772 2.705477 
1 1 1   15    1   20 o   65.742   1.3842   43.261   1.2828   43.162   2.4515   43.370   2.6911   65.665   1.8666   65.818   2.0443 -0.1523132 2.768320 
1 1 1   15    1   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1   22 o   39.952   1.6820   16.333   0.9192   11.391   1.8155   21.400   1.8616   33.691   2.6944   46.214   2.0141 -12.52303 3.364032 
1 1 1   15    1   23 o   78.778   1.4130   60.882   1.5285   53.035   2.5958   72.118   3.7171   72.756   1.7839   84.801   2.1917 -12.04485 2.825927 
1 1 1   15    1   24 o   29.024   2.0287   8.6116   0.8077   9.6461   1.4838   7.3759   1.7725   30.994   2.3937   27.053   3.2760 3.940376 4.057327 
1 1 1   15    1   25 o   22.497   2.1251   5.0258   0.6651   6.5403   1.5145   3.8400   1.1858   25.476   2.9724   19.517   3.0378 5.958431 4.250117 
1 1 1   15    1   26 o  189.798   2.0224  363.448   5.4244  379.057   10.844  347.827   10.853  193.912   2.7961  185.684   2.9225 8.228500 4.044710 
1 1 1   15    1   27 o   20.997   2.6710   4.5683   0.7612   4.4636   1.6896   4.6541   1.3855   20.549   4.2548   21.445   3.2302 -0.8963299 5.342052 
1 1 1   15    1   28 o   24.363   2.4014   6.2593   0.7700   8.4818   1.5698   4.1195   1.5114   28.977   2.7087   19.750   3.9661 9.226957 4.802807 
1 1 1   15    1   29 o   47.104   1.4471   22.218   0.9585   19.062   1.7848   25.879   2.0705   43.510   2.0510   50.698   2.0420 -7.188007 2.894230 
1 1 1   15    1   30 o   86.325   1.3729   74.975   1.6736   71.363   3.2133   78.901   3.4929   84.169   1.9089   88.480   1.9738 -4.311890 2.745836 
1 1 1   15    1   31 o   80.917   1.5026   66.149   1.7182   62.890   3.3423   69.596   3.5359   78.870   2.1189   82.964   2.1310 -4.093445 3.005111 
1 1 1   15    1   32 o   63.630   1.8598   41.236   1.6696   42.556   3.5082   40.037   3.1857   64.559   2.7170   62.701   2.5404 1.858509 3.719649 
1 1 1   15    1   33 o   36.459   2.1999   13.828   1.1184   12.313   2.3562   15.197   2.1289   34.423   3.4224   38.496   2.7651 -4.072556 4.399885 
1 1 1   15    1   34 o   70.674   1.4326   50.684   1.4273   49.183   2.7064   52.359   3.0198   69.613   1.9439   71.734   2.1048 -2.121872 2.865159 
1 1 1   15    1   35 o   43.792   1.6461   19.707   1.0157   21.000   1.9937   18.364   2.0705   45.317   2.1997   42.266   2.4494 3.050987 3.292157 
1 1 1   15    1   36 o   12.771   3.7002   1.0547   1.0752   1.5452   2.0951   0.5376   2.2088   13.435   5.2999   12.107   5.1649 1.328421 7.400342 
1 1 1   15    1   37 o   12.385   3.5520   0.9791   1.0135   1.8770   1.8371  -0.1260   2.2610   13.534   5.0536   11.235   4.9929 2.299225 7.104093 
1 1 1   15    1   38 o   34.152   2.5565   12.711   1.2207   12.380   2.2364   13.108   2.6880   33.906   3.2979   34.397   3.9073 -0.4905930 5.113093 
1 1 1   15    1   39 o   48.640   2.0341   25.219   1.3977   24.241   2.8170   26.183   2.7740   47.618   2.9580   49.662   2.7929 -2.044579 4.068121 
1 1 1   15    1   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2    0 o  355.625   3.2312  1262.37   16.204  1345.56   34.397  1188.27   30.637  366.665   4.6905  344.584   4.4455 22.08188 6.462487 
1 1 1   15    2    1 o  284.652   2.6974  808.809   10.833  758.541   20.582  864.666   22.871  275.340   3.7376  293.964   3.8901 -18.62390 5.394703 
1 1 1   15    2    2 o  477.363   4.1063  2281.64   27.715  2360.86   56.168  2204.47   54.709  485.544   5.7841  469.181   5.8303 16.36301 8.212652 
1 1 1   15    2    3 o  190.266   2.0457  362.067   5.4576  361.043   10.141  363.261   11.818  189.980   2.6689  190.552   3.1010 -0.5717316 4.091333 
1 1 1   15    2    4 o  116.635   1.3664  135.973   2.2519  139.736   4.6479  132.437   4.3684  118.198   1.9662  115.071   1.8981 3.127655 2.732885 
1 1 1   15    2    5 o  476.026   4.0537  2264.15   27.206  2137.37   51.379  2406.84   57.827  461.925   5.5614  490.128   5.8992 -28.20285 8.107405 
1 1 1   15    2    6 o  109.157   1.3655  117.478   2.0808   96.636   3.7110  144.083   4.7370   98.293   1.8877  120.021   1.9734 -21.72750 2.730902 
1 1 1   15    2    7 o  293.188   2.6863  860.330   11.136  866.746   22.573  854.083   21.980  294.264   3.8355  292.112   3.7623 2.152130 5.372697 
1 1 1   15    2    8 o  148.325   1.6425  219.281   3.4338  200.260   6.4604  240.860   7.3298  141.486   2.2831  155.164   2.3619 -13.67845 3.284986 
1 1 1   15    2    9 o  197.417   1.9810  389.163   5.5137  371.656   10.429  408.800   11.698  192.721   2.7058  202.112   2.8940 -9.391479 3.961903 
1 1 1   15    2   10 o  144.097   1.6759  206.760   3.3832  195.566   6.1747  220.327   7.4834  139.809   2.2083  148.384   2.5216 -8.575150 3.351871 
1 1 1   15    2   11 f  152.165   1.8503  231.023   3.9395  223.641   7.1977  239.948   8.7030  149.497   2.4073  154.832   2.8105 -5.335510 3.700508 
1 1 1   15    2   12 o   57.292   1.2738   32.230   1.0144   41.401   2.3501   25.264   1.7848   64.330   1.8266   50.253   1.7758 14.07691 2.547532 
1 1 1   15    2   13 o   71.821   1.1906   50.836   1.1883   66.850   2.7095   38.326   2.1166   81.746   1.6573   61.896   1.7098 19.85049 2.381176 
1 1 1   15    2   14 o  262.209   2.5844  688.422   9.5774  660.661   18.641  717.757   19.698  256.780   3.6297  267.639   3.6799 -10.85858 5.168814 
1 1 1   15    2   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2   17 o   88.555   1.4448   78.536   1.8029   77.279   3.7693   79.688   3.4560   87.872   2.1448   89.238   1.9364 -1.365623 2.889595 
1 1 1   15    2   18 o   78.335   1.4150   61.413   1.5674   61.314   3.1611   61.511   3.1089   78.272   2.0193   78.399   1.9827 -0.1265106 2.829976 
1 1 1   15    2   19 o  127.252   1.6538  160.247   2.8983  176.406   6.8751  148.470   5.0104  132.715   2.5902  121.789   2.0570 10.92673 3.307617 
1 1 1   15    2   20 o   52.903   1.4544   28.156   1.0789   23.578   2.1320   32.846   2.1842   48.524   2.1968   57.282   1.9065 -8.758160 2.908764 
1 1 1   15    2   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2   22 o   65.650   1.3814   42.884   1.2726   39.051   2.3255   47.518   2.8109   62.438   1.8623   68.863   2.0409 -6.424824 2.762858 
1 1 1   15    2   23 o   73.686   1.3172   54.401   1.3716   54.838   2.8109   53.984   2.6788   73.972   1.9000   73.400   1.8248 0.5720520 2.634322 
1 1 1   15    2   24 o   21.764   2.1996   4.7763   0.6758   5.0411   1.3394   4.5066   1.3640   22.380   2.9924   21.149   3.2247 1.230774 4.399231 
1 1 1   15    2   25 f   73.998   1.2494   54.638   1.3015   60.601   2.8109   49.496   2.4238   77.735   1.8080   70.262   1.7248 7.473648 2.498775 
1 1 1   15    2   26 o   76.087   1.4591   57.735   1.5419   61.922   3.5359   54.497   2.7341   78.484   2.2526   73.691   1.8551 4.793419 2.918160 
1 1 1   15    2   27 o   92.755   1.3672   86.247   1.7905   91.966   3.7478   81.015   3.4283   95.689   1.9583   89.821   1.9084 5.868111 2.734461 
1 1 1   15    2   28 o   60.990   1.4034   36.701   1.1597   41.635   2.8938   33.402   1.9354   64.299   2.2503   57.682   1.6776 6.617477 2.806813 
1 1 1   15    2   29 o   29.774   2.1541   9.1240   0.8634   8.2729   2.0306   9.7536   1.5022   28.466   3.5667   31.082   2.4166 -2.615725 4.308271 
1 1 1   15    2   30 o   35.185   1.8361   12.747   0.8758   17.944   1.8555   8.1009   1.6589   42.154   2.2009   28.216   2.9396 13.93735 3.672175 
1 1 1   15    2   31 o   34.909   2.0155   12.951   0.9304   9.3573   2.0613   15.907   1.6957   30.158   3.4175   39.660   2.1378 -9.502144 4.031088 
1 1 1   15    2   32 o   15.567   3.3530   2.3007   0.9080   4.4759   1.9384   0.3840   1.7080   20.108   4.8657   11.025   4.6148 9.082878 6.706080 
1 1 1   15    2   33 o   16.953   3.6749   3.1570   0.9947   2.2426   2.1320   3.9567   1.8647   15.106   5.4716   18.800   4.9073 -3.693880 7.349825 
1 1 1   15    2   34 o   59.031   1.4864   35.425   1.2396   34.204   2.3962   36.735   2.5682   57.994   2.0659   60.067   2.1378 -2.072254 2.972855 
1 1 1   15    2   35 o   22.781   2.9627   6.0963   0.9042   9.2467   1.7664   2.7924   1.8524   29.801   2.9636   15.761   5.1311 14.04005 5.925484 
1 1 1   15    2   36 f   12.928   3.7144   1.1464   1.0576   1.9261   2.3409   0.5038   1.9292   14.396   5.6223   11.460   4.8556 2.936255 7.428853 
1 1 1   15    2   37 o   20.326   3.2764   4.5639   1.0064   8.4388   2.3839   1.7326   1.7418   27.521   4.3311   13.132   4.9174 14.38892 6.552792 
1 1 1   15    2   38 o   38.323   2.0965   15.560   1.1331   14.730   2.1473   16.487   2.3992   37.308   2.8778   39.338   3.0495 -2.029720 4.193009 
1 1 1   15    2   39 o   16.171   3.4408   3.0544   0.8692   4.8968   2.0398   1.6865   1.5145   19.813   5.1144   12.528   4.6044 7.284195 6.881655 
1 1 1   15    2   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    3    0 o  289.219   2.8480  833.172   11.546  788.929   21.123  886.508   25.464  280.801   3.7612  297.636   4.2777 -16.83521 5.696065 
1 1 1   15    3    1 o  219.378   2.2772  481.064   7.0580  513.755   14.543  450.238   13.713  226.614   3.2087  212.143   3.2321 14.47105 4.554389 
1 1 1   15    3    2 o  146.225   1.5299  214.097   3.1465  182.437   6.1041  247.781   6.4942  135.054   2.2599  157.396   2.0630 -22.34196 3.059898 
1 1 1   15    3    3 o  444.711   3.8456  1980.60   24.179  1967.58   48.875  1993.35   47.853  443.256   5.5132  446.166   5.3626 -2.910309 7.691136 
1 1 1   15    3    4 o  579.601   4.8497  3367.50   39.750  3363.22   79.012  3371.82   79.995  579.239   6.8203  579.964   6.8965 -0.7246704 9.699428 
1 1 1   15    3    5 o  297.107   2.8176  883.287   11.836  903.619   24.072  863.618   23.286  300.468   4.0058  293.745   3.9636 6.722900 5.635280 
1 1 1   15    3    6 o  377.668   3.4656  1429.27   18.486  1395.65   37.749  1461.52   36.225  373.297   5.0561  382.040   4.7410 -8.743164 6.931200 
1 1 1   15    3    7 o   40.680   1.1804   16.783   0.6526   23.670   1.3916   10.703   1.2288   48.648   1.4303   32.711   1.8782 15.93690 2.360829 
1 1 1   15    3    8 o  149.550   1.5652  222.749   3.2965  203.612   6.1563  244.807   7.0963  142.667   2.1576  156.432   2.2682 -13.76521 3.130446 
1 1 1   15    3    9 o   51.999   1.1955   27.048   0.8720   32.483   1.8309   22.106   1.6650   56.987   1.6064   47.010   1.7709 9.977028 2.390963 
1 1 1   15    3   10 o  127.994   1.5466  161.352   2.7574  193.090   6.3683  137.115   4.8630  138.918   2.2921  117.069   2.0770 21.84859 3.093131 
1 1 1   15    3   11 o   68.462   1.1150   46.917   1.0750   47.527   2.0521   46.246   2.2579   68.931   1.4885   67.993   1.6604 0.9374466 2.229930 
1 1 1   15    3   12 o   43.408   1.2576   18.785   0.7619   19.532   1.7019   18.180   1.3793   44.184   1.9259   42.631   1.6178 1.553329 2.515189 
1 1 1   15    3   13 o   44.970   1.3313   18.821   0.7906   31.537   2.1504   11.428   1.2503   56.144   1.9151   33.797   1.8497 22.34657 2.662524 
1 1 1   15    3   14 o   82.278   1.1810   67.747   1.3720   68.432   2.6665   67.022   2.8262   82.707   1.6120   81.848   1.7265 0.8588867 2.362072 
1 1 1   15    3   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    3   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    3   17 o  147.492   1.6321  217.732   3.3976  217.242   6.5526  218.259   7.0564  147.325   2.2238  147.659   2.3894 -0.3341370 3.264166 
1 1 1   15    3   18 o   52.660   1.1915   27.666   0.8847   29.752   1.8801   25.811   1.6712   54.530   1.7239   50.791   1.6451 3.738792 2.382916 
1 1 1   15    3   19 o   64.596   1.3419   41.539   1.2155   50.507   2.6327   33.847   2.2579   71.040   1.8530   58.153   1.9414 12.88678 2.683739 
1 1 1   15    3   20 o   98.919   1.3603   97.268   1.8889   87.985   3.4560  108.457   4.1656   93.755   1.8431  104.083   2.0011 -10.32823 2.720562 
1 1 1   15    3   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    3   22 o  118.588   1.5003  140.919   2.5146  142.184   5.1487  139.711   4.9152  119.103   2.1614  118.073   2.0814 1.030373 3.000687 
1 1 1   15    3   23 o   35.596   1.8737   13.117   0.9032   9.4126   1.8831   16.530   1.7357   30.591   3.0779   40.601   2.1375 -10.00967 3.747347 
1 1 1   15    3   24 o   14.797   3.0115   2.2191   0.6950   3.1427   1.3978   1.3056   1.3824   17.279   4.1009   12.314   4.4113 4.964619 6.023023 
1 1 1   15    3   25 o   59.745   1.3138   35.988   1.1013   41.156   2.2026   30.821   2.2026   64.069   1.7190   55.420   1.9872 8.648659 2.627501 
1 1 1   15    3   26 o   64.953   1.6305   42.396   1.4935   47.444   3.0935   37.684   2.8877   68.697   2.2516   61.209   2.3589 7.488056 3.260953 
1 1 1   15    3   27 o   22.350   2.8142   5.4989   0.8363   8.5709   1.6896   2.4883   1.6558   29.135   2.8996   15.565   4.8241 13.57000 5.628464 
1 1 1   15    3   28 o   40.193   1.9122   16.444   1.0660   20.969   2.2149   12.245   2.0552   45.605   2.4284   34.781   2.9544 10.82359 3.824369 
1 1 1   15    3   29 o   41.162   1.7366   17.517   0.9763   13.554   2.0644   21.074   1.8524   36.573   2.8223   45.750   2.0245 -9.177090 3.473293 
1 1 1   15    3   30 o   13.829   3.1746   1.7964   0.7756   0.5315   1.6927   2.8662   1.4316   11.332   4.6553   16.326   4.3174 -4.994111 6.349197 
1 1 1   15    3   31 o   34.397   1.9928   12.094   0.9660   11.139   1.9538   13.028   1.9108   33.016   2.9588   35.778   2.6704 -2.761372 3.985661 
1 1 1   15    3   32 o   26.317   2.5262   7.1819   0.9350   8.3220   1.9384   6.1194   1.8063   28.376   3.4156   24.259   3.7230 4.117174 5.052463 
1 1 1   15    3   33 o   45.818   1.8277   21.307   1.1688   23.203   2.6388   19.799   2.0982   47.557   2.7744   44.078   2.3801 3.479324 3.655406 
1 1 1   15    3   34 o   73.783   1.5134   55.455   1.5775   54.737   3.2225   56.144   3.0904   73.278   2.1988   74.288   2.0800 -1.010056 3.026778 
1 1 1   15    3   35 o   37.172   2.0940   14.461   1.0610   14.899   1.8616   13.879   2.4668   38.066   2.4453   36.278   3.3999 1.787853 4.187910 
1 1 1   15    3   36 o   31.446   2.3049   10.335   1.0160   8.9917   1.8432   11.984   2.2641   29.245   3.1513   33.647   3.3644 -4.402334 4.609771 
1 1 1   15    3   37 o   37.202   2.0214   14.565   1.0135   14.303   2.4361   14.752   1.7357   36.601   3.3279   37.804   2.2956 -1.202957 4.042889 
1 1 1   15    3   38 o   25.934   2.6811   7.4079   0.9720   7.5172   1.8063   7.2806   2.1043   26.358   3.4265   25.510   4.1245 0.8482914 5.362153 
1 1 1   15    3   39 o   20.873   3.2581   5.2059   0.9407   6.7584   2.0244   3.8584   1.7572   24.009   4.3783   17.736   4.8260 6.273453 6.516104 
1 1 1   15    4    0 o   79.085   1.2405   62.153   1.3677   66.616   3.0935   58.617   2.4515   81.613   1.8952   76.558   1.6011 5.055222 2.480981 
1 1 1   15    4    1 o  136.573   1.6343  180.737   3.0429  149.996   5.0596  227.119   7.6339  122.462   2.0658  150.684   2.5331 -28.22218 3.268632 
1 1 1   15    4    2 o  363.130   3.2631  1301.90   16.436  1166.17   28.742  1483.19   38.388  341.355   4.2099  384.905   4.9866 -43.54971 6.526109 
1 1 1   15    4    3 o  313.593   2.9962  982.207   13.263  1059.18   27.826  912.113   25.341  325.304   4.2769  301.882   4.1972 23.42218 5.992362 
1 1 1   15    4    4 o  142.149   1.5716  200.585   3.1252  220.440   7.0042  184.587   5.6433  148.451   2.3591  135.847   2.0771 12.60315 3.143163 
1 1 1   15    4    5 o  227.578   2.1359  518.093   6.8721  524.421   13.996  511.988   13.501  228.941   3.0567  226.214   2.9842 2.727188 4.271867 
1 1 1   15    4    6 o  274.734   2.6611  755.313   10.336  726.168   20.380  785.307   20.973  269.356   3.7830  280.112   3.7436 -10.75607 5.322197 
1 1 1   15    4    7 o  270.007   2.5368  727.858   9.6647  786.990   20.383  674.537   18.380  280.407   3.6345  259.607   3.5399 20.79962 5.073511 
1 1 1   15    4    8 o  148.664   1.7096  221.114   3.5942  221.660   7.1762  220.566   7.2008  148.848   2.4106  148.480   2.4248 0.3680573 3.419154 
1 1 1   15    4    9 o   53.321   1.2360   27.618   0.9031   34.720   2.2303   22.785   1.5176   58.913   1.8928   47.728   1.5898 11.18549 2.471909 
1 1 1   15    4   10 o   75.207   1.1593   56.637   1.2260   65.811   2.5344   48.040   2.3747   81.113   1.5623   69.300   1.7133 11.81371 2.318644 
1 1 1   15    4   11 o   61.119   1.2203   34.346   0.9620   51.613   2.8232   25.421   1.4592   71.826   1.9653   50.413   1.4472 21.41285 2.440675 
1 1 1   15    4   12 o  177.560   1.9683  311.028   4.8621  362.250   11.268  272.151   8.5524  190.221   2.9618  164.899   2.5932 25.32257 3.936669 
1 1 1   15    4   13 o   54.120   1.3502   29.140   1.0171   37.912   2.2333   21.805   1.8678   61.558   1.8140   46.683   2.0005 14.87535 2.700488 
1 1 1   15    4   14 o   93.530   1.2836   87.462   1.6968   84.237   3.3024   90.870   3.4898   91.758   1.7995   95.301   1.8309 -3.543053 2.567196 
1 1 1   15    4   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    4   16 o  268.005   3.0834  708.961   10.908  668.328   17.673  774.484   28.499  258.284   3.4213  277.725   5.1308 -19.44061 6.166846 
1 1 1   15    4   17 o  203.711   2.0766  415.645   5.9818  424.034   12.018  407.332   11.910  205.760   2.9203  201.663   2.9530 4.096634 4.153112 
1 1 1   15    4   18 o  148.813   1.7265  221.641   3.6311  225.220   7.4496  218.238   7.0840  149.981   2.4835  147.644   2.3990 2.337234 3.452985 
1 1 1   15    4   19 o   53.180   1.3712   27.772   1.0137   34.677   2.3624   22.582   1.7756   58.859   2.0068   47.501   1.8690 11.35766 2.742366 
1 1 1   15    4   20 o   98.851   1.4230   97.642   1.9817  101.520   4.2209   94.209   3.7355  100.693   2.0959   97.009   1.9254 3.683975 2.846043 
1 1 1   15    4   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    4   22 o   65.006   1.1790   42.195   1.0774   40.446   2.0029   44.231   2.3316   63.557   1.5757   66.455   1.7543 -2.897266 2.358054 
1 1 1   15    4   23 o   72.176   1.3703   51.773   1.3849   41.924   2.5344   63.639   3.0536   64.670   1.9595   79.682   1.9161 -15.01202 2.740620 
1 1 1   15    4   24 o   34.584   1.8014   12.274   0.8547   9.5386   1.7879   14.779   1.6374   30.788   2.9035   38.379   2.1332 -7.590803 3.602887 
1 1 1   15    4   25 f   55.362   1.1742   30.650   0.9171   33.835   1.9292   27.765   1.7480   58.096   1.6604   52.627   1.6607 5.468899 2.348346 
1 1 1   15    4   26 o  144.718   1.8927  211.143   3.8673  214.671   7.5356  207.424   7.9442  145.999   2.5807  143.437   2.7692 2.562027 3.785316 
1 1 1   15    4   27 o   45.992   1.5081   21.388   0.9696   25.694   1.9784   17.249   1.9016   50.577   1.9558   41.406   2.2963 9.171543 3.016265 
1 1 1   15    4   28 o   65.012   1.3950   41.896   1.2662   50.709   2.8877   35.015   2.2548   71.003   2.0335   59.021   1.9102 11.98226 2.789962 
1 1 1   15    4   29 o   10.525   2.9934   0.1373   0.7014  -0.9155   1.1858   1.6620   1.7172   7.4143   3.4204   13.636   4.9135 -6.221829 5.986784 
1 1 1   15    4   30 o   60.039   1.4668   36.480   1.2339   37.902   2.3224   34.867   2.6327   61.336   1.8932   58.742   2.2409 2.594254 2.933560 
1 1 1   15    4   31 o   41.732   1.7329   17.641   1.0206   19.178   2.1443   16.245   1.9476   43.458   2.4670   40.005   2.4343 3.453800 3.465811 
1 1 1   15    4   32 o   18.857   3.1522   3.8264   0.8258   5.1855   1.8770   2.7587   1.4746   21.804   4.4581   15.909   4.4575 5.895611 6.304331 
1 1 1   15    4   33 o   35.791   1.9455   13.152   0.9790   11.176   1.8985   15.256   2.0214   32.970   2.8791   38.612   2.6175 -5.642120 3.891100 
1 1 1   15    4   34 o   49.022   1.6772   24.578   1.1627   24.100   2.3071   25.064   2.3439   48.539   2.3765   49.505   2.3674 -0.9661255 3.354424 
1 1 1   15    4   35 o   29.597   2.8004   9.8786   1.0432   11.836   1.8493   7.3451   2.3931   33.807   2.7352   25.387   4.8876 8.419485 5.600852 
1 1 1   15    4   36 o   14.494   3.6571   2.1057   0.9218   1.1889   1.5421   3.4683   2.2917   11.823   4.5745   17.165   5.7072 -5.341399 7.314225 
1 1 1   15    4   37 o   28.834   2.6831   8.9381   1.0812   10.626   2.4545   7.6093   1.9323   31.144   3.9406   26.524   3.6426 4.620178 5.366258 
1 1 1   15    4   38 o   33.822   2.6206   12.587   1.2280   15.913   2.5467   9.4894   2.3716   38.460   3.3108   29.184   4.0631 9.275969 5.241207 
1 1 1   15    4   39 o   10.267   2.8748   0.1608   0.7170  -1.5544   1.3517   2.0982   1.5268   7.0462   3.3750   13.488   4.6549 -6.441794 5.749661 
1 1 1   15    5    0 o  183.152   1.9098  334.816   4.9297  320.585   9.3020  350.862   10.488  179.023   2.5980  187.282   2.8000 -8.258820 3.819637 
1 1 1   15    5    1 o  148.329   1.6289  217.667   3.3764  192.974   6.0426  248.939   7.6523  138.900   2.1752  157.757   2.4254 -18.85709 3.257865 
1 1 1   15    5    2 o   60.861   1.0552   35.933   0.8833   28.096   1.4961   47.229   2.1565   53.004   1.4113   68.719   1.5691 -15.71565 2.110399 
1 1 1   15    5    3 o  590.254   6.1849  3418.14   47.769  3158.50   76.186  3854.59  128.072  561.345   6.7860  619.163   10.342 -57.81726 12.36985 
1 1 1   15    5    4 o  188.331   1.8859  350.387   4.9313  395.901   11.459  316.001   8.6569  198.927   2.8801  177.735   2.4353 21.19200 3.771702 
1 1 1   15    5    5 f  287.357   2.6982  823.772   10.931  892.455   23.280  762.974   20.607  298.607   3.8980  276.107   3.7317 22.49982 5.396318 
1 1 1   15    5    6 o  198.311   2.1096  393.579   5.9134  376.676   11.760  410.677   11.895  194.025   3.0304  202.596   2.9356 -8.571365 4.219151 
1 1 1   15    5    7 o   84.492   1.2299   71.501   1.4668   75.900   2.9153   67.046   2.9522   87.112   1.6733   81.872   1.8029 5.239464 2.459784 
1 1 1   15    5    8 o  298.004   2.8743  889.333   12.111  915.160   24.349  863.772   24.097  302.313   4.0271  293.695   4.1023 8.617859 5.748600 
1 1 1   15    5    9 o  139.902   1.5829  195.935   3.1196  198.061   5.9597  193.600   6.5464  140.703   2.1178  139.102   2.3531 1.600662 3.165795 
1 1 1   15    5   10 o  282.806   2.6990  800.575   10.787  826.423   22.198  776.140   20.985  287.238   3.8641  278.374   3.7692 8.864288 5.397952 
1 1 1   15    5   11 o  167.516   1.8805  280.270   4.4389  292.586   9.4495  269.359   8.3712  170.974   2.7634  164.058   2.5513 6.915817 3.761065 
1 1 1   15    5   12 o   78.549   1.2497   60.207   1.3481   51.081   2.2825   73.375   3.2932   71.459   1.5971   85.638   1.9227 -14.17912 2.499497 
1 1 1   15    5   13 o  211.067   2.1622  445.662   6.4471  462.661   13.363  429.815   12.457  214.947   3.1085  207.186   3.0062 7.761063 4.324352 
1 1 1   15    5   14 o  114.735   1.5332  130.079   2.4512  115.218   4.3407  149.357   5.6310  107.307   2.0226  122.163   2.3047 -14.85621 3.066347 
1 1 1   15    5   15 o  114.522   1.7796  131.345   2.8768  129.051   5.9259  133.509   5.5910  113.546   2.6095  115.498   2.4204 -1.952034 3.559151 
1 1 1   15    5   16 o  105.633   1.3307  110.357   1.9671  133.162   4.4145   92.028   3.5482  115.362   1.9133   95.905   1.8498 19.45706 2.661326 
1 1 1   15    5   17 o  153.718   1.7299  236.579   3.7574  237.515   7.3482  235.601   7.6892  154.034   2.3853  153.403   2.5062 0.6302795 3.459851 
1 1 1   15    5   18 o  114.716   1.4898  131.835   2.4130  122.275   4.7985  141.505   4.8538  110.525   2.1708  118.906   2.0410 -8.380730 2.979577 
1 1 1   15    5   19 o   60.059   1.3198   36.057   1.1190   32.895   2.1596   39.457   2.3224   57.329   1.8835   62.788   1.8494 -5.459084 2.639693 
1 1 1   15    5   20 o   57.331   1.4482   32.603   1.1577   29.851   2.0644   36.117   2.6358   54.607   1.8902   60.055   2.1945 -5.448139 2.896319 
1 1 1   15    5   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    5   22 o  137.691   1.6245  190.137   3.1618  182.311   6.2884  198.052   6.3590  134.835   2.3319  140.547   2.2622 -5.711868 3.248901 
1 1 1   15    5   23 o   67.768   1.3562   45.645   1.2765   49.591   2.9368   42.612   2.2579   70.321   2.0882   65.214   1.7312 5.107224 2.712437 
1 1 1   15    5   24 o   69.064   1.2569   47.652   1.2189   50.123   2.6573   45.558   2.2518   70.703   1.8792   67.426   1.6698 3.277695 2.513884 
1 1 1   15    5   25 o  137.308   1.6153  189.425   3.1364  189.275   6.2331  189.576   6.3130  137.257   2.2706  137.358   2.2980 -0.1013641 3.230530 
1 1 1   15    5   26 o   82.079   1.3675   67.660   1.5862   66.877   3.2317   68.413   3.1150   81.605   1.9801   82.553   1.8867 -0.9479218 2.735023 
1 1 1   15    5   27 f   66.991   1.3634   44.995   1.2809   46.126   2.7894   44.034   2.3685   67.748   2.0586   66.234   1.7880 1.513855 2.726708 
1 1 1   15    5   28 o   64.412   1.3789   41.779   1.2533   44.507   2.4883   39.011   2.5252   66.548   1.8696   62.276   2.0274 4.271248 2.757833 
1 1 1   15    5   29 o   12.811   2.9072   1.2097   0.6136  -0.0031   0.9615   3.3485   1.6957   7.9723   3.4046   17.650   4.7134 -9.677235 5.814446 
1 1 1   15    5   30 o   39.213   1.8664   15.726   1.0212   17.274   1.9446   14.014   2.1504   41.319   2.3531   37.106   2.8976 4.213192 3.732754 
1 1 1   15    5   31 o   40.024   1.7876   16.324   1.0083   17.658   1.9999   14.967   2.0337   41.711   2.3973   38.338   2.6523 3.372852 3.575145 
1 1 1   15    5   32 o   37.684   1.6979   14.443   0.9046   14.294   1.8248   14.589   1.7940   37.483   2.4341   37.885   2.3678 -0.4021263 3.395779 
1 1 1   15    5   33 o   28.558   2.4170   8.4817   0.9761   8.4971   1.9599   8.4664   1.9446   28.580   3.4288   28.535   3.4073 0.4479980E-01 4.833903 
1 1 1   15    5   34 o   37.422   2.1606   14.558   1.1380   14.211   2.3869   14.875   2.1750   36.913   3.2332   37.932   2.8669 -1.019367 4.321240 
1 1 1   15    5   35 o   52.643   1.8052   28.066   1.3204   34.176   3.0874   23.501   2.3071   57.472   2.6860   47.813   2.4126 9.658886 3.610382 
1 1 1   15    5   36 f   41.905   2.0302   18.522   1.1829   21.221   2.2886   15.633   2.4484   45.299   2.5261   38.511   3.1788 6.788342 4.060347 
1 1 1   15    5   37 o   39.570   1.9477   16.492   1.0661   21.344   2.2333   12.061   2.0398   45.354   2.4621   33.786   3.0187 11.56839 3.895498 
1 1 1   15    5   38 o   19.296   3.8101   4.6386   1.0865   5.0749   2.0890   4.1656   2.2641   20.404   5.1223   18.188   5.6418 2.215872 7.620212 
1 1 1   15    5   39 o   38.370   2.0964   15.778   1.1321   16.435   2.1842   15.071   2.3501   39.356   2.7749   37.384   3.1432 1.971848 4.192824 
1 1 1   15    6    0 o  236.415   2.2913  558.273   7.6494  593.359   15.974  526.034   14.678  243.530   3.2798  229.300   3.2006 14.22928 4.582654 
1 1 1   15    6    1 f  437.973   3.7693  1915.51   23.253  2023.82   49.757  1820.49   43.653  449.540   5.5342  426.405   5.1187 23.13495 7.538506 
1 1 1   15    6    2 o  278.972   2.5694  778.119   10.127  752.123   19.609  805.886   20.945  274.160   3.5761  283.784   3.6903 -9.623688 5.138752 
1 1 1   15    6    3 o  366.329   3.2820  1334.98   16.830  1243.28   30.526  1447.66   37.509  352.425   4.3309  380.234   4.9324 -27.80859 6.563924 
1 1 1   15    6    4 o  172.570   1.8082  297.475   4.4070  318.333   9.1699  278.176   8.4849  178.385   2.5703  166.755   2.5441 11.63002 3.616445 
1 1 1   15    6    5 o  163.659   1.7166  267.911   3.9724  275.859   8.0302  260.131   7.8612  166.061   2.4179  161.257   2.4375 4.804047 3.433277 
1 1 1   15    6    6 o  355.140   3.1558  1262.44   15.844  1231.26   31.036  1294.95   32.367  350.665   4.4254  359.614   4.5002 -8.948334 6.311531 
1 1 1   15    6    7 o  114.565   1.4610  131.298   2.3670  133.174   4.7401  129.426   4.7278  115.383   2.0541  113.747   2.0782 1.635590 2.922008 
1 1 1   15    6    8 o  259.745   2.4826  674.885   9.1122  713.815   18.745  638.060   17.732  267.029   3.5100  252.462   3.5117 14.56702 4.965104 
1 1 1   15    6    9 o  218.965   2.2342  477.802   6.8819  517.589   14.921  443.741   12.773  227.379   3.2810  210.551   3.0333 16.82777 4.468339 
1 1 1   15    6   10 o  216.587   2.1954  468.949   6.7082  485.947   14.113  453.550   12.786  220.314   3.2029  212.859   3.0033 7.455795 4.390703 
1 1 1   15    6   11 f   67.979   1.2475   45.397   1.1782   54.949   2.7556   38.262   2.0582   74.112   1.8591   61.846   1.6640 12.26624 2.495010 
1 1 1   15    6   12 o   60.665   1.2631   35.859   1.0568   45.573   2.5528   28.997   1.8033   67.492   1.8912   53.838   1.6747 13.65332 2.526128 
1 1 1   15    6   13 o  185.176   1.8671  343.276   4.8889  339.784   9.8304  346.730   9.7259  184.237   2.6679  186.115   2.6129 -1.877457 3.734262 
1 1 1   15    6   14 o  351.547   3.1006  1237.81   15.391  1188.83   29.543  1291.07   32.130  344.319   4.2901  358.776   4.4777 -14.45670 6.201229 
1 1 1   15    6   15 o  158.713   1.9543  251.350   4.3737  277.162   9.2836  228.357   8.2698  166.391   2.7897  151.035   2.7377 15.35544 3.908643 
1 1 1   15    6   16 o  156.000   1.7959  243.604   3.9616  241.637   7.8367  245.615   8.0118  155.364   2.5220  156.635   2.5575 -1.271362 3.591827 
1 1 1   15    6   17 o  135.876   1.7294  184.937   3.3200  194.823   6.6570  175.101   6.6232  139.504   2.3860  132.248   2.5041 7.256668 3.458802 
1 1 1   15    6   18 o  179.475   1.9724  323.716   4.9824  290.970   10.049  355.922   9.8826  170.425   2.9481  188.525   2.6210 -18.09958 3.944740 
1 1 1   15    6   19 o  120.099   1.5513  141.304   2.5837  179.405   6.0887  113.218   4.4882  133.855   2.2744  106.344   2.1102 27.51019 3.102544 
1 1 1   15    6   20 o   28.497   2.0363   8.2934   0.7898   11.360   1.6435   5.4559   1.5206   33.674   2.4403   23.320   3.2604 10.35440 4.072509 
1 1 1   15    6   21 o  130.391   1.7402  168.859   3.1200  159.148   5.3975  182.163   7.3943  126.031   2.1413  134.752   2.7437 -8.721092 3.480388 
1 1 1   15    6   22 o   34.621   1.9087   12.171   0.9192   14.454   1.8155   9.8304   1.8616   37.962   2.3913   31.281   2.9756 6.680197 3.817415 
1 1 1   15    6   23 o  109.871   1.5100  120.846   2.3419  112.951   4.4759  129.509   4.9121  106.119   2.1089  113.623   2.1616 -7.503769 3.019917 
1 1 1   15    6   24 o  118.213   1.5078  139.362   2.4973  129.457   4.5435  151.449   5.5450  113.604   1.9997  122.823   2.2573 -9.219376 3.015662 
1 1 1   15    6   25 o   43.063   1.5045   18.441   0.9060   16.537   1.6282   20.831   2.0429   40.590   2.0056   45.536   2.2432 -4.945763 3.009027 
1 1 1   15    6   26 o  126.929   1.6069  162.764   2.8636  175.783   5.5388  148.829   5.9290  132.263   2.0939  121.596   2.4380 10.66637 3.213718 
1 1 1   15    6   27 o   41.302   1.6850   17.191   0.9782   16.902   2.0767   17.449   1.8493   40.955   2.5353   41.649   2.2202 -0.6943855 3.370015 
1 1 1   15    6   28 o   28.679   1.7873   8.2039   0.7171   6.7860   1.2933   9.9686   1.6097   25.934   2.4935   31.424   2.5613 -5.490704 3.574591 
1 1 1   15    6   29 o   55.103   1.2672   30.390   0.9830   27.614   1.8309   33.608   2.1228   52.407   1.7468   57.799   1.8363 -5.391853 2.534448 
1 1 1   15    6   30 o   81.199   1.4749   66.551   1.6836   66.444   3.1672   66.672   3.5942   81.177   1.9508   81.220   2.2126 -0.4306030E-01 2.949828 
1 1 1   15    6   31 o   11.363   3.3395   0.5249   0.7932   0.8141   1.1704  -0.0829   2.4607   10.437   3.9977   12.289   5.3504 -1.851953 6.678981 
1 1 1   15    6   32 o   10.824   2.9290   0.6986   0.6573  -0.1444   1.2288   1.6681   1.4131   8.6613   3.7759   12.987   4.4786 -4.325661 5.857959 
1 1 1   15    6   33 o   16.049   3.5945   2.7300   0.9210   1.8309   1.6589   3.8523   2.0705   13.637   4.8376   18.461   5.3178 -4.823887 7.189015 
1 1 1   15    6   34 o   26.887   2.4707   7.7143   0.9140   8.9180   1.7295   6.3652   1.9384   29.335   2.9479   24.439   3.9658 4.896015 4.941383 
1 1 1   15    6   35 o   63.458   1.6799   41.354   1.5068   40.778   2.9460   41.957   3.0843   63.033   2.3369   63.883   2.4140 -0.8502731 3.359863 
1 1 1   15    6   36 o   17.250   3.7178   3.2416   1.1190   0.8540   2.1412   5.8552   2.3439   12.354   5.1688   22.146   5.3453 -9.791505 7.435598 
1 1 1   15    6   37 o   33.548   2.0642   11.987   0.9612   14.131   1.8862   9.7597   1.9599   36.839   2.5601   30.257   3.2388 6.581705 4.128386 
1 1 1   15    6   38 o   13.562   3.6487   1.8718   0.9321   1.4899   1.5698   2.4299   2.2948   12.304   4.6540   14.821   5.6207 -2.516274 7.297369 
1 1 1   15    6   39 o   18.078   3.8738   4.1307   1.0658   5.3207   2.4299   3.2010   1.8985   20.124   5.7493   16.032   5.1934 4.092079 7.747621 
1 1 1   15    7    0 o   92.178   1.3401   84.252   1.7335   97.680   3.8339   73.169   3.1642   98.824   1.9397   85.532   1.8497 13.29263 2.680291 
1 1 1   15    7    1 o  109.208   1.4527  117.395   2.2062  138.931   5.1302  101.146   3.8707  117.855   2.1765  100.562   1.9245 17.29318 2.905352 
1 1 1   15    7    2 o  366.057   3.1131  1341.43   16.114  1332.60   32.416  1350.14   32.044  364.857   4.4422  367.257   4.3626 -2.399872 6.226230 
1 1 1   15    7    3 o  256.209   2.3998  655.554   8.6724  688.238   18.331  626.205   16.460  262.253   3.4948  250.165   3.2898 12.08809 4.799632 
1 1 1   15    7    4 o  251.738   2.3512  631.198   8.3262  685.648   18.063  584.638   15.446  261.757   3.4504  241.720   3.1950 20.03682 4.702495 
1 1 1   15    7    5 o   73.698   1.1528   54.233   1.1991   59.502   2.5006   49.379   2.3040   77.131   1.6210   70.264   1.6395 6.866386 2.305585 
1 1 1   15    7    6 o  283.435   2.6360  803.889   10.556  794.999   20.512  813.314   21.747  281.827   3.6391  285.042   3.8146 -3.214905 5.272024 
1 1 1   15    7    7 o  360.717   3.2823  1301.13   16.681  1259.69   31.476  1347.86   35.488  354.644   4.4376  366.791   4.8376 -12.14697 6.564684 
1 1 1   15    7    8 o  292.599   2.7548  855.540   11.371  904.335   24.011  811.640   21.602  300.496   3.9952  284.701   3.7939 15.79578 5.509521 
1 1 1   15    7    9 o   20.461   1.7380   4.1863   0.4985   5.0749   1.0537   3.3884   0.9462   22.521   2.3394   18.401   2.5710 4.119896 3.475991 
1 1 1   15    7   10 o  221.102   2.2520  485.087   6.9429  534.746   15.793  446.131   12.389  231.090   3.4171  211.113   2.9343 19.97690 4.504063 
1 1 1   15    7   11 o  231.620   2.2068  533.159   7.1635  590.318   15.931  486.460   13.016  242.801   3.2807  220.438   2.9523 22.36296 4.413553 
1 1 1   15    7   12 o  203.434   2.0786  411.779   5.9379  453.507   13.053  376.956   10.893  212.820   3.0667  194.049   2.8068 18.77118 4.157254 
1 1 1   15    7   13 o  305.448   2.9045  932.352   12.471  890.099   23.154  981.675   27.027  298.012   3.8847  312.884   4.3191 -14.87250 5.809061 
1 1 1   15    7   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7   16 o  135.163   1.4367  182.405   2.7354  174.947   5.1456  190.869   5.8399  132.224   1.9458  138.102   2.1143 -5.877747 2.873409 
1 1 1   15    7   17 o   36.439   1.4677   12.773   0.7299   9.2590   1.2165   18.045   1.8248   30.417   1.9997   42.461   2.1488 -12.04360 2.935324 
1 1 1   15    7   18 o  171.769   1.7716  295.720   4.2785  290.848   9.0716  300.070   8.0978  170.413   2.6616  173.124   2.3387 -2.710526 3.543165 
1 1 1   15    7   19 o   91.936   1.3913   83.868   1.7946   97.054   3.9752   73.015   3.2717   98.463   2.0186   85.408   1.9153 13.05532 2.782666 
1 1 1   15    7   20 o  146.579   1.8509  212.776   3.7943  249.981   8.5770  183.260   6.8045  157.922   2.7156  135.237   2.5158 22.68494 3.701822 
1 1 1   15    7   21 o  177.372   1.8644  315.335   4.6665  309.147   8.9395  322.093   9.7628  175.572   2.5458  179.173   2.7244 -3.600708 3.728765 
1 1 1   15    7   22 o  217.065   2.2942  472.363   6.9555  458.093   12.635  489.839   15.474  213.532   2.9586  220.598   3.5072 -7.066681 4.588444 
1 1 1   15    7   23 o   42.073   1.4289   18.013   0.8245   12.423   1.5913   24.023   1.7111   35.184   2.2614   48.961   1.7474 -13.77732 2.857842 
1 1 1   15    7   24 o  116.384   1.5425  135.687   2.5178  132.274   4.6510  139.714   5.4897  114.823   2.0253  117.946   2.3272 -3.123528 3.085069 
1 1 1   15    7   25 o   91.670   1.4106   83.788   1.8148   69.627   3.3546  100.479   3.9537   83.284   2.0140  100.055   1.9757 -16.77165 2.821276 
1 1 1   15    7   26 o   45.450   1.3953   20.690   0.8906   21.581   1.9354   19.931   1.6497   46.341   2.0882   44.558   1.8511 1.783081 2.790528 
1 1 1   15    7   27 o   58.899   1.4492   34.884   1.2034   30.950   2.3470   39.024   2.4699   55.480   2.1152   62.318   1.9817 -6.837929 2.898467 
1 1 1   15    7   28 o  111.792   1.6206  126.414   2.5402  133.134   4.8230  118.936   5.3668  115.013   2.0967  108.571   2.4716 6.441681 3.241130 
1 1 1   15    7   29 f   50.027   1.3489   25.236   0.9472   25.836   1.7848   24.558   2.0183   50.686   1.7607   49.368   2.0441 1.317696 2.697875 
1 1 1   15    7   30 o   39.666   1.5665   15.977   0.8593   16.518   1.5514   15.305   1.9261   40.477   1.9164   38.855   2.4786 1.621422 3.133047 
1 1 1   15    7   31 o   70.635   1.4957   50.833   1.4799   56.850   2.8907   44.522   3.0321   75.019   1.9267   66.252   2.2883 8.767029 2.991382 
1 1 1   15    7   32 o   39.437   1.6833   15.713   0.9327   14.024   1.7142   17.729   2.0459   37.148   2.3072   41.725   2.4517 -4.576740 3.366618 
1 1 1   15    7   33 o   37.458   1.8059   14.436   0.9408   15.256   1.7418   13.474   2.0459   38.715   2.2495   36.201   2.8258 2.513699 3.611872 
1 1 1   15    7   34 o   46.917   1.8299   22.878   1.1585   24.155   2.0152   21.151   2.7249   48.708   2.0687   45.126   3.0192 3.581749 3.659882 
1 1 1   15    7   35 o   57.683   1.5418   34.055   1.2514   34.443   2.3777   33.623   2.6419   58.107   2.0460   57.258   2.3070 0.8490257 3.083575 
1 1 1   15    7   36 o   45.889   2.1002   22.146   1.3308   22.536   2.3869   21.655   3.0075   46.624   2.5598   45.153   3.3303 1.471378 4.200405 
1 1 1   15    7   37 o   9.9464   3.4071  -2.8610   1.3412  -2.3040   2.1473  -3.7878   3.5727   8.8807   4.2538   11.012   5.3234 -2.131318 6.814207 
1 1 1   15    7   38 f   20.659   3.4854   5.1879   1.0345   6.1870   1.8616   3.9383   2.3286   23.645   3.9366   17.673   5.7529 5.972317 6.970861 
1 1 1   15    7   39 o   46.494   1.9522   23.017   1.2733   21.439   2.6604   24.465   2.4422   44.747   2.9727   48.241   2.5313 -3.493633 3.904375 
1 1 1   15    8    0 o  124.889   1.4862  154.368   2.5898  174.010   5.8982  138.992   4.6172  131.896   2.2359  117.883   1.9584 14.01239 2.972328 
1 1 1   15    8    1 o  139.351   1.5179  193.687   2.9829  174.016   5.6648  215.565   6.3007  131.899   2.1474  146.803   2.1460 -14.90428 3.035855 
1 1 1   15    8    2 o  431.359   3.7813  1860.77   23.025  1778.71   44.046  1950.65   48.246  421.425   5.2259  441.292   5.4664 -19.86746 7.562504 
1 1 1   15    8    3 o  484.086   4.1949  2348.94   28.705  2297.47   57.907  2399.53   56.921  478.807   6.0470  489.366   5.8158 -10.55905 8.389880 
1 1 1   15    8    4 f   51.212   1.8536   26.232   1.8985   26.232   1.8985  ?   ?    51.212   1.8536  ?   ?       ?      ? 
1 1 1   15    8    5 o   96.492   1.3186   90.981   1.7607   73.928   3.0351  114.543   4.1933   85.972   1.7652  107.011   1.9593 -21.03857 2.637165 
1 1 1   15    8    6 o  439.466   3.9118  1935.38   24.307  1995.48   49.259  1876.84   47.985  446.202   5.5199  432.730   5.5444 13.47165 7.823633 
1 1 1   15    8    7 o  234.097   2.3329  547.414   7.6579  534.101   14.137  563.149   16.709  231.013   3.0599  237.181   3.5223 -6.168030 4.665779 
1 1 1   15    8    8 o  319.976   3.1021  1025.45   14.023  1011.96   27.221  1039.79   28.923  317.821   4.2824  322.131   4.4893 -4.310638 6.204281 
1 1 1   15    8    9 o  171.476   1.8420  284.196   4.2940  233.195   7.0932  362.431   10.881  152.662   2.3232  190.290   2.8591 -37.62837 3.683943 
1 1 1   15    8   10 o  148.246   1.6465  219.293   3.4412  234.055   7.3236  206.208   6.4911  152.937   2.3943  143.556   2.2608 9.380875 3.293056 
1 1 1   15    8   11 o  206.565   2.2030  427.357   6.4319  419.199   13.013  435.330   12.718  204.610   3.1799  208.520   3.0496 -3.910538 4.405920 
1 1 1   15    8   12 o  186.263   1.9512  346.018   5.1218  317.900   9.6215  378.025   10.952  178.206   2.6995  194.320   2.8179 -16.11407 3.902348 
1 1 1   15    8   13 o   72.576   1.2799   52.908   1.3034   49.450   2.7371   56.052   2.4883   70.301   1.9467   74.852   1.6622 -4.551498 2.559803 
1 1 1   15    8   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    8   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    8   16 o   46.954   1.3273   21.904   0.8728   17.627   1.6067   26.991   1.9108   41.971   1.9140   51.937   1.8395 -9.965813 2.654677 
1 1 1   15    8   17 o  206.613   2.1089  427.988   6.1518  415.303   12.580  440.128   12.039  203.602   3.0893  209.625   2.8716 -6.023148 4.217819 
1 1 1   15    8   18 o   77.354   1.3726   59.737   1.4981   55.539   2.8477   64.398   3.1611   74.494   1.9114   80.214   1.9704 -5.719902 2.745169 
1 1 1   15    8   19 o  106.627   1.3620  112.973   2.0287  123.098   4.5681  104.884   3.6495  110.885   2.0598  102.369   1.7825 8.516808 2.724020 
1 1 1   15    8   20 o  121.852   1.6684  146.997   2.8401  128.760   5.0719  170.204   6.4543  113.376   2.2367  130.327   2.4762 -16.95062 3.336842 
1 1 1   15    8   21 o  115.310   1.4966  133.019   2.4195  130.360   4.4698  136.157   5.2746  114.073   1.9592  116.547   2.2629 -2.473869 2.993144 
1 1 1   15    8   22 o   35.036   1.7730   12.264   0.8710   14.927   1.8770   9.9594   1.6251   38.572   2.4331   31.500   2.5795 7.071508 3.545938 
1 1 1   15    8   23 o   56.354   1.3387   31.784   1.0631   30.766   2.0091   32.929   2.2579   55.403   1.8132   57.305   1.9701 -1.902157 2.677471 
1 1 1   15    8   24 f  185.827   1.9702  347.901   5.1686  323.150   10.307  372.799   10.368  179.151   2.8765  192.503   2.6929 -13.35202 3.940324 
1 1 1   15    8   25 o   27.797   1.9995   7.9561   0.7613   9.5078   1.4469   6.2331   1.6067   30.753   2.3525   24.841   3.2339 5.911753 3.999048 
1 1 1   15    8   26 o   68.174   1.3419   46.434   1.2878   51.849   2.7802   41.761   2.3992   71.853   1.9346   64.496   1.8600 7.357780 2.683706 
1 1 1   15    8   27 o   95.149   1.3866   90.987   1.8652   91.555   3.6864   90.406   3.7755   95.456   1.9309   94.841   1.9904 0.6149673 2.773140 
1 1 1   15    8   28 o   50.712   1.5245   25.578   1.0786   20.054   1.9415   32.483   2.4269   44.623   2.1754   56.800   2.1363 -12.17641 3.049008 
1 1 1   15    8   29 o   49.294   1.5455   24.484   1.0732   27.949   2.2426   21.304   2.0582   52.645   2.1299   45.942   2.2400 6.702499 3.090983 
1 1 1   15    8   30 o   72.834   1.4919   53.600   1.5350   49.960   3.0290   57.339   3.1119   70.311   2.1540   75.356   2.0648 -5.045654 2.983819 
1 1 1   15    8   31 o   54.422   1.4941   29.986   1.1471   29.980   2.3900   29.992   2.2057   54.389   2.1971   54.455   2.0253 -0.6550598E-01 2.988167 
1 1 1   15    8   32 o   21.017   3.2224   4.8090   0.9616   3.0904   1.8340   6.7031   2.0214   16.765   5.0534   25.269   3.9998 -8.503481 6.444784 
1 1 1   15    8   33 o   52.719   1.6379   28.211   1.2166   25.415   2.2825   31.402   2.6051   49.947   2.2849   55.491   2.3473 -5.544312 3.275740 
1 1 1   15    8   34 o   27.782   2.6815   8.1024   1.0427   6.7738   1.8801   9.7567   2.3409   25.286   3.7175   30.279   3.8655 -4.992252 5.363070 
1 1 1   15    8   35 o   61.450   1.6479   38.525   1.4217   35.669   2.6112   41.939   3.1212   59.041   2.2114   63.859   2.4438 -4.818718 3.295776 
1 1 1   15    8   36 o   21.967   3.2291   5.4980   1.0297   2.3593   1.8678   9.3542   2.2948   14.607   5.1381   29.326   3.9125 -14.71922 6.458137 
1 1 1   15    8   37 o   20.357   3.5799   5.1083   1.0441   3.8830   2.3531   6.0856   1.8770   17.623   5.7832   23.092   4.2211 -5.468710 7.159814 
1 1 1   15    8   38 o   23.793   3.6296   6.9902   1.2147   8.8965   2.3224   4.8998   2.5467   28.184   4.1200   19.401   5.9767 8.783735 7.259171 
1 1 1   15    8   39 f   40.244   3.0275   17.657   1.4452   21.784   4.5281   15.722   2.1228   42.001   5.3905   38.486   2.7578 3.514359 6.055018 
1 1 1   15    9    0 o   98.942   1.3138   96.631   1.7985  108.697   4.2271   87.696   3.1304  104.246   2.0275   93.639   1.6715 10.60664 2.627644 
1 1 1   15    9    1 o  193.945   1.9817  374.107   5.3975  344.073   9.9133  410.004   11.849  185.454   2.6727  202.436   2.9265 -16.98187 3.963331 
1 1 1   15    9    2 o  139.075   1.6207  193.648   3.1808  198.411   6.1870  188.608   6.5464  140.838   2.1965  137.312   2.3838 3.526703 3.241449 
1 1 1   15    9    3 o  246.398   2.4059  607.445   8.3810  584.401   16.524  631.160   17.007  241.657   3.4190  251.140   3.3859 -9.483414 4.811800 
1 1 1   15    9    4 o  128.948   1.4892  164.989   2.6877  182.901   6.0180  150.534   4.8568  135.219   2.2253  122.676   1.9795 12.54223 2.978336 
1 1 1   15    9    5 o  261.122   2.5851  682.143   9.5321  693.716   19.784  671.382   18.395  263.251   3.7576  258.993   3.5513 4.258209 5.170185 
1 1 1   15    9    6 o  146.397   1.6505  214.123   3.4128  228.292   7.0902  200.973   6.5802  151.060   2.3468  141.734   2.3213 9.325729 3.300919 
1 1 1   15    9    7 o  192.758   2.1123  371.793   5.7533  395.599   11.729  348.871   11.293  198.816   2.9497  186.701   3.0243 12.11481 4.224554 
1 1 1   15    9    8 o  186.250   1.9063  347.143   5.0207  345.136   9.9441  349.191   10.141  185.708   2.6773  186.793   2.7144 -1.085800 3.812634 
1 1 1   15    9    9 o   97.970   1.4267   95.996   1.9762   93.014   3.8830   99.087   4.0243   96.421   2.0136   99.519   2.0219 -3.097954 2.853488 
1 1 1   15    9   10 o  286.282   2.6916  818.826   10.861  774.306   20.475  869.123   23.132  278.033   3.6821  294.531   3.9269 -16.49817 5.383185 
1 1 1   15    9   11 o  140.594   1.6092  192.469   3.0633  230.314   7.7568  167.768   5.0627  151.695   2.5567  129.492   1.9548 22.20255 3.218392 
1 1 1   15    9   12 o   57.743   1.1139   32.568   0.8754   38.440   2.1811   28.631   1.4623   61.986   1.7594   53.501   1.3666 8.485325 2.227761 
1 1 1   15    9   13 o  161.377   1.7176  260.651   3.9198  258.232   7.8029  263.092   7.8766  160.624   2.4289  162.129   2.4291 -1.504410 3.435149 
1 1 1   15    9   14 o  255.085   2.4436  650.869   8.8022  682.601   18.367  621.668   16.902  261.039   3.5182  249.131   3.3922 11.90800 4.887180 
1 1 1   15    9   15 o  152.575   1.8175  233.005   3.9176  234.141   8.0609  231.930   7.6216  152.932   2.6355  152.217   2.5035 0.7158661 3.635017 
1 1 1   15    9   16 o  102.989   1.3286  106.241   1.9308  109.163   3.7571  103.151   3.9721  104.450   1.7985  101.528   1.9562 2.922424 2.657279 
1 1 1   15    9   17 o   73.299   1.3319   51.819   1.3288   41.521   2.1965   67.590   3.3638   64.418   1.7049   82.179   2.0467 -17.76075 2.663703 
1 1 1   15    9   18 o  198.287   1.9413  393.872   5.4434  393.892   10.829  393.852   10.946  198.294   2.7305  198.280   2.7601 0.1383972E-01 3.882509 
1 1 1   15    9   19 o   57.939   1.3594   33.649   1.0929   33.208   2.4515   34.004   1.9722   57.590   2.1284   58.289   1.6918 -0.6996040 2.718832 
1 1 1   15    9   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    9   21 o   92.221   1.3784   84.941   1.7915   79.660   3.3700   90.934   3.8246   89.175   1.8895   95.266   2.0073 -6.091080 2.756766 
1 1 1   15    9   22 o   45.269   1.5216   20.433   0.9635   25.488   2.0982   16.140   1.7818   50.422   2.0806   40.117   2.2207 10.30504 3.043104 
1 1 1   15    9   23 o   92.162   1.3370   85.074   1.7397   82.729   3.3423   87.620   3.6280   90.845   1.8396   93.479   1.9406 -2.633835 2.673922 
1 1 1   15    9   24 o  181.318   2.0130  331.045   5.1617  331.370   10.316  330.719   10.331  181.409   2.8432  181.227   2.8503 0.1814728 4.025962 
1 1 1   15    9   25 o   79.604   1.2893   63.210   1.4437   55.278   2.6819   72.459   3.1273   74.228   1.8065   84.979   1.8400 -10.75140 2.578598 
1 1 1   15    9   26 o   87.733   1.3772   77.382   1.7063   73.928   3.4529   80.757   3.3731   85.783   2.0126   89.684   1.8805 -3.900810 2.754436 
1 1 1   15    9   27 o   41.806   1.4559   17.588   0.8510   17.713   1.5698   17.440   1.8586   41.989   1.8693   41.623   2.2326 0.3664360 2.911829 
1 1 1   15    9   28 o   46.785   1.4474   22.133   0.9460   27.024   1.9538   17.541   1.8340   51.843   1.8843   41.727   2.1976 10.11623 2.894855 
1 1 1   15    9   29 o   50.324   1.5681   25.781   1.0987   20.201   2.1627   31.543   2.2333   44.697   2.4193   55.951   1.9958 -11.25402 3.136240 
1 1 1   15    9   30 o   33.357   2.2551   11.205   1.0242   16.644   2.3869   7.1178   1.7940   40.389   2.9550   26.326   3.4074 14.06288 4.510231 
1 1 1   15    9   31 o   35.496   2.0376   12.822   1.0084   13.646   2.2733   12.165   1.8125   36.446   3.1187   34.546   2.6233 1.899540 4.075268 
1 1 1   15    9   32 o   19.723   3.5885   4.3431   1.0024   4.7677   2.1596   3.9752   1.8708   20.571   5.2348   18.876   4.9099 1.694988 7.177050 
1 1 1   15    9   33 o   62.733   1.7335   40.555   1.5127   36.462   3.2348   44.151   2.8416   59.582   2.7146   65.885   2.1565 -6.303555 3.466917 
1 1 1   15    9   34 o   40.844   1.8717   16.797   1.0567   20.976   2.5283   13.796   1.8155   45.032   2.8072   36.656   2.4764 8.375397 3.743399 
1 1 1   15    9   35 o   19.785   4.0068   4.6571   1.2019   3.6250   2.4146   5.6801   2.3931   17.636   5.8582   21.935   5.4679 -4.299358 8.013537 
1 1 1   15    9   36 o   17.685   3.4956   3.7364   0.9312   4.4759   1.5145   2.5559   2.4177   20.006   3.9250   15.365   5.7855 4.641233 6.991275 
1 1 1   15    9   37 o   9.7827   3.3297  -1.4816   1.0273  -1.5698   1.4930  -1.2872   3.2932   7.5524   3.6005   12.013   5.6022 -4.460672 6.659457 
1 1 1   15    9   38 o   31.704   2.5677   11.099   1.1178   11.741   2.0214   10.303   2.5006   33.152   3.0487   30.256   4.1324 2.895521 5.135306 
1 1 1   15    9   39 o   36.880   3.0847   15.202   1.5357   19.397   3.9414   12.525   2.5160   40.257   4.8953   33.503   3.7548 6.753956 6.169486 
1 1 1   15   10    0 o   63.861   1.2326   40.789   1.1075   40.768   2.0920   40.811   2.3531   63.845   1.6384   63.877   1.8419 -0.3232574E-01 2.465142 
1 1 1   15   10    1 o  151.837   1.6889  229.537   3.6112  206.982   6.7430  255.544   7.7752  143.845   2.3439  159.829   2.4324 -15.98409 3.377876 
1 1 1   15   10    2 o  299.609   2.6602  897.900   11.263  873.639   21.891  923.612   23.200  295.447   3.7047  303.771   3.8186 -8.324097 5.320430 
1 1 1   15   10    3 o  182.651   1.9019  333.587   4.9081  340.998   10.131  326.624   9.5201  184.615   2.7439  180.686   2.6344 3.929367 3.803871 
1 1 1   15   10    4 o  135.421   1.5322  181.646   2.9058  160.073   5.2470  208.423   6.5126  126.501   2.0739  144.342   2.2560 -17.84198 3.064379 
1 1 1   15   10    5 o  512.500   4.3501  2633.87   31.478  2619.75   60.850  2649.01   65.212  511.125   5.9526  513.875   6.3452 -2.750000 8.700245 
1 1 1   15   10    6 o  142.733   1.7070  199.543   3.3564  238.230   8.0916  172.121   5.7354  154.300   2.6221  131.167   2.1863 23.13286 3.413957 
1 1 1   15   10    7 o  308.953   2.8848  955.721   12.597  1005.15   25.743  908.359   24.668  316.774   4.0634  301.132   4.0959 15.64172 5.769515 
1 1 1   15   10    8 o  254.613   2.5164  648.385   9.0505  681.990   18.804  617.201   17.449  260.961   3.6028  248.265   3.5142 12.69614 5.032830 
1 1 1   15   10    9 o  301.342   2.7981  909.776   11.917  908.258   24.321  911.234   23.366  301.085   4.0389  301.601   3.8736 -0.5161438 5.596205 
1 1 1   15   10   10 o  136.580   1.6106  186.102   3.0979  176.176   5.8061  197.456   6.6417  132.691   2.1878  140.469   2.3641 -7.778091 3.221108 
1 1 1   15   10   11 o  108.786   1.3496  118.083   2.0708  110.340   3.9199  126.754   4.3899  105.018   1.8663  112.555   1.9501 -7.537796 2.699246 
1 1 1   15   10   12 o   50.093   1.3692   25.088   0.9313   15.538   1.6804   36.959   2.0890   39.405   2.1322   60.781   1.7184 -21.37558 2.738474 
1 1 1   15   10   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10   14 o  256.847   4.9809   0.0000   0.0000  ?   ?   662.034   25.587  ?   ?   256.847   4.9809      ?      ? 
1 1 1   15   10   15 o   40.853   1.5316   16.887   0.8672   14.896   1.8678   18.613   1.6189   38.576   2.4209   43.130   1.8768 -4.553841 3.063179 
1 1 1   15   10   16 o   98.619   1.3019   97.398   1.8132   90.885   3.6096  103.972   3.6434   95.301   1.8938  101.936   1.7871 -6.634422 2.603866 
1 1 1   15   10   17 o   81.776   1.2754   66.644   1.4693   59.145   2.7617   75.169   3.1396   76.880   1.7961   86.671   1.8112 -9.790253 2.550791 
1 1 1   15   10   18 o   88.439   1.3076   77.459   1.6086   86.216   3.7018   70.730   2.8447   92.807   1.9943   84.071   1.6918 8.735504 2.615273 
1 1 1   15   10   19 o  244.622   2.8723  599.631   9.7768  585.166   17.584  617.745   22.020  241.426   3.6417  247.818   4.4428 -6.391830 5.744606 
1 1 1   15   10   20 o   85.513   2.3620   0.0000   0.0000  ?   ?    73.289   4.0397  ?   ?    85.513   2.3620      ?      ? 
1 1 1   15   10   21 o   43.904   1.3552   19.177   0.8351   21.326   1.8432   17.397   1.5268   46.133   1.9977   41.674   1.8318 4.459339 2.710400 
1 1 1   15   10   22 o  124.534   1.5343  155.380   2.6958  159.689   5.6586  151.459   5.1487  126.169   2.2425  122.899   2.0947 3.269478 3.068615 
1 1 1   15   10   23 o   85.182   1.3579   72.486   1.6202   76.118   3.5727   69.473   2.9645   87.111   2.0507   83.254   1.7804 3.857361 2.715710 
1 1 1   15   10   24 o   21.354   2.3955   4.7619   0.6842   3.9383   1.4684   5.4804   1.2810   19.375   3.9265   23.333   2.7451 -3.958075 4.790940 
1 1 1   15   10   25 o   42.623   1.4977   18.187   0.8957   17.378   1.6497   19.148   1.9599   41.602   1.9827   43.644   2.2454 -2.041550 2.995435 
1 1 1   15   10   26 o   75.890   1.3638   57.872   1.4497   58.254   2.6911   57.425   3.1427   76.188   1.7661   75.592   2.0787 0.5961990 2.727621 
1 1 1   15   10   27 o   37.065   1.7569   14.026   0.8958   9.8580   1.7265   18.521   1.8616   31.234   2.7638   42.897   2.1699 -11.66360 3.513805 
1 1 1   15   10   28 o   45.123   1.5404   20.325   0.9713   16.033   1.7695   25.550   2.1535   39.884   2.2183   50.362   2.1380 -10.47864 3.080881 
1 1 1   15   10   29 o   11.535   3.3021   0.2503   0.8875  -1.0383   1.6527   1.7449   1.9169   8.9680   4.0961   14.101   5.1804 -5.133339 6.604135 
1 1 1   15   10   30 o   47.042   1.5704   22.443   1.0409   20.997   2.1289   23.826   2.0367   45.527   2.3381   48.558   2.0972 -3.031528 3.140842 
1 1 1   15   10   31 o   66.005   1.6475   44.430   1.5230   47.094   2.8877   41.457   3.2225   68.195   2.1172   63.816   2.5249 4.379463 3.295083 
1 1 1   15   10   32 o   24.024   2.2646   5.9895   0.7598   5.6433   1.6312   6.2915   1.4223   23.295   3.5013   24.752   2.8732 -1.457212 4.529221 
1 1 1   15   10   33 o   33.277   2.0750   11.370   0.9713   9.8949   1.8063   13.087   2.1012   30.961   2.9171   35.593   2.9518 -4.631857 4.149976 
1 1 1   15   10   34 o   22.606   2.6753   5.5138   0.8329   5.8491   1.6312   5.1640   1.7019   23.564   3.4612   21.648   4.0802 1.915960 5.350530 
1 1 1   15   10   35 o   56.435   1.8619   32.931   1.4611   33.187   2.6542   32.618   3.2502   56.873   2.3335   55.996   2.9021 0.8760872 3.723894 
1 1 1   15   10   36 o   31.644   2.4247   10.795   1.0564   9.9195   2.3439   11.514   1.9231   30.174   3.8840   33.114   2.9037 -2.939903 4.849409 
1 1 1   15   10   37 o   24.445   3.4975   7.1513   1.1650   6.6847   2.2303   7.6616   2.4392   23.638   4.8838   25.252   5.0077 -1.613838 6.994913 
1 1 1   15   10   38 o   25.279   3.2172   7.5793   1.0726   8.2944   1.9016   6.6539   2.4607   27.574   3.4481   22.983   5.4324 4.590830 6.434318 
1 1 1   15   10   39 o   12.258   3.7213   0.8191   1.1645  -0.1137   2.9030   1.4438   1.9446   12.037   5.4775   12.480   5.0386 -0.4430923 7.442506 
1 1 1   15   11    0 o  400.977   3.4387  1609.51   19.491  1673.02   39.832  1548.65   38.170  408.719   4.8727  393.236   4.8533 15.48273 6.877333 
1 1 1   15   11    1 o   23.405   1.7494   5.5337   0.5669   7.0994   1.1735   4.0704   1.0967   26.640   2.2025   20.170   2.7186 6.470095 3.498815 
1 1 1   15   11    2 o  345.457   3.0689  1195.02   14.978  1198.52   29.239  1191.34   30.711  345.987   4.2255  344.927   4.4518 1.059387 6.137841 
1 1 1   15   11    3 o  295.398   2.7691  869.114   11.491  807.868   21.169  941.834   25.135  284.088   3.7258  306.708   4.0976 -22.61969 5.538194 
1 1 1   15   11    4 o  161.968   1.7025  262.747   3.8916  271.574   7.6032  253.492   7.9718  164.761   2.3073  159.175   2.5041 5.585358 3.405054 
1 1 1   15   11    5 o  138.677   1.6105  190.828   3.1325  170.376   5.7016  215.765   6.9519  130.501   2.1845  146.853   2.3670 -16.35242 3.220967 
1 1 1   15   11    6 o  193.329   2.0563  374.081   5.6216  375.367   11.185  372.781   11.302  193.664   2.8878  192.993   2.9280 0.6706543 4.112503 
1 1 1   15   11    7 o  289.209   2.8232  833.951   11.497  922.595   24.779  757.220   21.449  303.468   4.0826  274.949   3.9005 28.51874 5.646352 
1 1 1   15   11    8 o  336.078   3.0869  1131.87   14.670  1159.91   29.611  1104.34   29.073  340.205   4.3519  331.951   4.3792 8.253418 6.173850 
1 1 1   15   11    9 o   57.451   1.0512   32.964   0.8527   35.761   1.7756   30.379   1.6404   59.793   1.4848   55.110   1.4883 4.682877 2.102344 
1 1 1   15   11   10 o  193.655   1.9459  373.405   5.2994  342.005   9.8027  410.354   11.535  184.848   2.6516  202.463   2.8488 -17.61534 3.891818 
1 1 1   15   11   11 o   55.247   1.1195   28.163   0.8131   46.937   2.2641   17.642   1.2687   68.497   1.6527   41.996   1.5105 26.50114 2.238981 
1 1 1   15   11   12 o  297.029   2.7555  883.808   11.557  899.066   23.995  869.630   22.297  299.481   4.0062  294.576   3.7845 4.904999 5.511064 
1 1 1   15   11   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   11   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   11   15 o   85.492   1.4612   73.080   1.7583   74.278   3.7448   72.020   3.3147   86.148   2.1734   84.836   1.9536 1.312637 2.922389 
1 1 1   15   11   16 o  147.327   1.6637  215.609   3.4224  235.579   7.7261  199.729   6.1440  153.392   2.5184  141.261   2.1747 12.13106 3.327408 
1 1 1   15   11   17 o   56.435   1.3000   32.297   1.0160   40.151   2.0459   24.548   2.0183   63.347   1.6149   49.524   2.0377 13.82293 2.600011 
1 1 1   15   11   18 o  170.335   1.9189  289.648   4.6054  268.600   8.6385  313.682   9.8642  163.741   2.6378  176.930   2.7876 -13.18944 3.837829 
1 1 1   15   11   19 o  111.258   1.6029  123.502   2.5106  133.180   5.4098  115.120   4.6848  115.303   2.3459  107.213   2.1848 8.090332 3.205715 
1 1 1   15   11   20 o  106.160   1.4628  112.965   2.1927  111.105   4.5035  114.730   4.2731  105.301   2.1384  107.019   1.9964 -1.717735 2.925516 
1 1 1   15   11   21 o  110.491   1.4251  122.253   2.2251  126.499   4.5896  118.257   4.3192  112.349   2.0426  108.633   1.9880 3.715485 2.850282 
1 1 1   15   11   22 o  110.612   1.3921  122.738   2.1748  120.054   4.4421  125.313   4.2609  109.417   2.0299  111.806   1.9055 -2.389374 2.784111 
1 1 1   15   11   23 o  106.424   1.5489  113.715   2.3301  117.820   4.6602  109.609   4.6602  108.353   2.1505  104.495   2.2299 3.857895 3.097885 
1 1 1   15   11   24 o   82.733   1.4083   68.572   1.6365   66.908   3.0443   70.505   3.5389   81.668   1.8639   83.797   2.1116 -2.129219 2.816527 
1 1 1   15   11   25 o   81.404   1.4177   66.318   1.6268   59.824   3.0689   73.645   3.4621   77.181   1.9881   85.627   2.0216 -8.446297 2.835450 
1 1 1   15   11   26 o  120.972   1.6025  147.029   2.7333  143.057   5.1917  151.446   5.7723  119.277   2.1763  122.668   2.3528 -3.390732 3.205012 
1 1 1   15   11   27 o   46.294   1.5524   21.550   1.0062   21.916   2.2026   21.243   1.8524   46.630   2.3618   45.958   2.0153 0.6723061 3.104780 
1 1 1   15   11   28 o   74.637   1.3953   56.000   1.4661   48.150   2.8047   64.598   3.0720   69.150   2.0280   80.124   1.9170 -10.97376 2.790655 
1 1 1   15   11   29 o   27.098   2.0897   7.5444   0.7879   9.1822   1.5913   5.9382   1.5606   30.086   2.6445   24.110   3.2364 5.976509 4.179441 
1 1 1   15   11   30 o   48.886   1.5660   24.347   1.0704   26.484   2.0429   21.996   2.2487   51.209   1.9946   46.563   2.4147 4.646683 3.131990 
1 1 1   15   11   31 o   41.375   1.5745   17.538   0.9061   19.590   1.7234   15.262   1.9108   44.020   1.9575   38.731   2.4668 5.289520 3.149075 
1 1 1   15   11   32 o   37.600   2.0519   15.324   0.9982   19.234   1.7971   10.439   2.2456   43.548   2.0634   31.652   3.5474 11.89671 4.103864 
1 1 1   15   11   33 o   57.268   1.3059   33.170   1.0489   34.115   2.2856   32.370   1.9384   57.967   1.9714   56.569   1.7133 1.397842 2.611895 
1 1 1   15   11   34 o   11.393   3.4225   0.4134   0.9630   0.5714   1.8708   0.2458   1.9845   11.502   4.8228   11.285   4.8574 0.2162361 6.845011 
1 1 1   15   11   35 o   65.968   1.7679   44.939   1.6450   48.187   3.2717   41.653   3.3085   68.456   2.3896   63.481   2.6060 4.975262 3.535718 
1 1 1   15   11   36 o   14.562   3.8859   1.7052   1.2261   3.2963   1.9292  -1.0691   3.3638   16.639   5.2173   12.485   5.7601 4.154243 7.771724 
1 1 1   15   11   37 o   25.365   2.9618   7.0573   1.0104   5.2408   1.6927   9.7474   2.5068   21.379   4.1052   29.351   4.2704 -7.971855 5.923600 
1 1 1   15   11   38 o   47.939   1.8315   23.920   1.2053   26.219   2.8723   22.257   2.0767   49.604   2.8953   46.274   2.2439 3.329731 3.662997 
1 1 1   15   11   39 o   14.847   3.9285   2.1456   1.2739  -1.0691   3.9107   3.6987   1.8893   12.658   5.9530   17.036   5.1278 -4.377603 7.857058 
1 1 1   15   12    0 o  584.602   4.9526  3423.58   40.885  3225.35   78.459  3639.27   85.371  566.985   6.9190  602.220   7.0880 -35.23468 9.905140 
1 1 1   15   12    1 o  167.711   1.7275  281.398   4.0963  290.058   8.2483  272.855   8.1377  170.275   2.4221  165.148   2.4638 5.127853 3.454927 
1 1 1   15   12    2 o   53.430   1.0859   28.039   0.8050   33.546   1.8924   23.962   1.4008   57.913   1.6338   48.947   1.4310 8.966492 2.171846 
1 1 1   15   12    3 o  279.533   2.7051  782.012   10.689  763.573   20.930  801.260   21.848  276.169   3.7893  282.896   3.8615 -6.726990 5.410144 
1 1 1   15   12    4 f   66.795   1.6350   44.627   2.1842   44.627   2.1842  ?   ?    66.795   1.6350  ?   ?       ?      ? 
1 1 1   15   12    5 o  164.376   1.7671  270.179   4.1053  283.539   8.4296  257.495   8.0026  168.335   2.5038  160.417   2.4943 7.916977 3.534199 
1 1 1   15   12    6 o  183.031   1.9749  328.722   4.9880  389.477   11.944  285.155   8.5647  197.255   3.0275  168.807   2.5368 28.44772 3.949875 
1 1 1   15   12    7 o  150.238   1.7503  225.882   3.7186  223.389   7.4496  228.366   7.4250  149.410   2.4930  151.066   2.4575 -1.656601 3.500654 
1 1 1   15   12    8 o  140.515   1.6666  197.462   3.3078  193.613   6.3990  201.581   6.8475  139.101   2.3001  141.930   2.4123 -2.829239 3.333110 
1 1 1   15   12    9 o  296.883   2.7387  877.883   11.412  958.691   25.123  810.623   20.911  309.299   4.0612  284.467   3.6755 24.83194 5.477485 
1 1 1   15   12   10 o   78.131   1.2330   60.442   1.3484   74.060   3.0013   49.333   2.4484   86.040   1.7442   70.223   1.7433 15.81701 2.466001 
1 1 1   15   12   11 o  114.953   1.3449  131.851   2.1805  145.923   4.6019  119.178   4.1441  120.766   1.9053  109.140   1.8985 11.62650 2.689709 
1 1 1   15   12   12 o  197.415   2.8630  376.923   7.6186  472.842   19.692  316.394   12.426  217.117   4.5348  177.713   3.4962 39.40379 5.726018 
1 1 1   15   12   13 o   60.168   2.4805   35.793   2.0823   41.727   4.7647   31.187   3.6987   64.534   3.6916   55.802   3.3141 8.732388 4.960947 
1 1 1   15   12   14 o  156.155   1.7704  243.882   3.8855  247.336   8.3405  240.869   7.2745  157.179   2.6532  155.130   2.3446 2.048935 3.540712 
1 1 1   15   12   15 o  278.922   2.6208  778.682   10.320  819.114   21.618  741.749   19.747  285.824   3.7816  272.020   3.6297 13.80450 5.241680 
1 1 1   15   12   16 o  157.786   1.7360  249.249   3.8736  252.865   7.8059  245.686   7.6892  158.923   2.4559  156.650   2.4543 2.272171 3.472005 
1 1 1   15   12   17 f   79.907   1.3078   63.961   1.4759   61.234   2.9860   66.625   2.9184   78.219   1.9087   81.594   1.7884 -3.374969 2.615620 
1 1 1   15   12   18 o   68.974   1.2629   47.140   1.2192   53.917   2.7402   41.709   2.1965   73.392   1.8668   64.556   1.7012 8.836220 2.525707 
1 1 1   15   12   19 o   52.921   2.3269   28.799   1.6131   24.960   3.9537   31.445   2.7249   49.824   3.9676   56.018   2.4321 -6.194416 4.653749 
1 1 1   15   12   20 o   47.645   1.3187   22.596   0.8816   24.757   1.9446   20.804   1.6128   49.712   1.9558   45.577   1.7693 4.134560 2.637369 
1 1 1   15   12   21 o   61.625   1.2409   37.807   1.0719   41.140   2.3747   35.064   1.9538   64.080   1.8529   59.170   1.6510 4.909725 2.481729 
1 1 1   15   12   22 o   84.901   1.2743   72.227   1.5264   72.739   3.1857   71.756   2.9307   85.182   1.8699   84.619   1.7317 0.5627594 2.548589 
1 1 1   15   12   23 o   52.733   1.4451   27.717   1.0708   24.877   1.9692   31.101   2.3470   49.798   1.9771   55.668   2.1080 -5.869953 2.890140 
1 1 1   15   12   24 o   67.321   1.3412   45.522   1.2749   48.473   2.5498   42.572   2.5498   69.512   1.8340   65.129   1.9575 4.382988 2.682419 
1 1 1   15   12   25 o   86.316   1.3335   74.503   1.6207   80.723   3.4898   69.111   3.0259   89.655   1.9462   82.978   1.8233 6.677231 2.666901 
1 1 1   15   12   26 o   80.196   1.5028   64.545   1.7008   68.137   3.5789   61.292   3.2410   82.307   2.1741   78.084   2.0753 4.223351 3.005589 
1 1 1   15   12   27 o   97.670   1.4913   95.675   2.0526   88.682   3.8554  103.637   4.3899   93.884   2.0533  101.457   2.1634 -7.573448 2.982666 
1 1 1   15   12   28 o   42.781   1.6091   18.345   0.9438   17.609   1.6312   19.357   2.2395   41.821   1.9503   43.741   2.5599 -1.920135 3.218189 
1 1 1   15   12   29 o   15.917   3.2360   2.2971   0.8537   0.3072   1.4715   5.0473   2.0337   10.303   4.2961   21.532   4.8405 -11.22859 6.471978 
1 1 1   15   12   30 o   21.124   3.2670   4.9564   1.0259   7.8336   2.0306   2.0183   2.0736   27.499   3.6921   14.750   5.3909 12.74936 6.534030 
1 1 1   15   12   31 o   49.643   1.7798   24.228   1.2063   31.854   3.0259   19.172   2.0060   55.839   2.7095   43.447   2.3086 12.39193 3.559658 
1 1 1   15   12   32 o   9.9219   3.2827  -1.7955   1.1150  -1.0230   1.8616  -2.9491   2.7802   9.5196   4.3478   10.324   4.9196 -0.8046551 6.565454 
1 1 1   15   12   33 o   9.7918   3.0506  -0.3299   0.8379  -0.9339   1.7510   0.2243   1.6067   9.2260   4.2149   10.358   4.4114 -1.131618 6.101299 
1 1 1   15   12   34 o   24.858   3.4389   7.0407   1.1658   6.9335   2.3255   7.1485   2.3378   24.648   4.8912   25.068   4.8354 -0.4198151 6.877881 
1 1 1   15   12   35 o   35.796   2.0584   13.369   1.0388   13.139   1.9784   13.624   2.1873   35.537   2.7836   36.056   3.0331 -0.5194473 4.116819 
1 1 1   15   12   36 o   25.426   3.4102   8.1344   1.1372   11.213   2.0275   4.2025   2.5897   32.534   3.1160   18.319   6.0669 14.21502 6.820323 
1 1 1   15   12   37 o   25.604   3.4031   7.7799   1.1808   8.5770   2.1903   6.8475   2.5620   27.813   3.9376   23.396   5.5516 4.416607 6.806286 
1 1 1   15   12   38 o   20.832   3.2114   5.1630   0.9190   5.9105   1.9415   4.4913   1.7449   22.329   4.5054   19.335   4.5775 2.994186 6.422796 
1 1 1   15   12   39 o   26.872   3.9022   9.3453   1.4338   8.6876   2.7986   10.036   2.9399   25.793   5.5827   27.951   5.4536 -2.157701 7.804375 
1 1 1   15   13    0 o   33.530   1.2081   11.303   0.5683   12.988   1.1397   9.6276   1.1336   36.036   1.5814   31.024   1.8269 5.011513 2.416241 
1 1 1   15   13    1 f  108.192   1.3231  116.966   2.0180  119.691   4.2609  114.515   3.8339  109.387   1.9476  106.998   1.7916 2.388977 2.646293 
1 1 1   15   13    2 o  261.446   3.7013   0.0000   0.0000  ?   ?   684.334   19.354  ?   ?   261.446   3.7013      ?      ? 
1 1 1   15   13    3 o  239.123   2.4072  572.478   8.1318  575.161   15.864  569.656   16.684  239.705   3.3090  238.541   3.4971 1.163849 4.814490 
1 1 1   15   13    4 o  111.498   1.4293  124.431   2.2340  125.196   4.1595  123.544   4.8261  111.872   1.8590  111.124   2.1715 0.7478333 2.858571 
1 1 1   15   13    5 o  157.749   1.7938  249.120   3.9922  251.637   7.7046  246.414   8.2852  158.581   2.4292  156.917   2.6400 1.663162 3.587571 
1 1 1   15   13    6 o  197.599   1.9924  389.268   5.5473  356.739   10.405  426.418   11.882  188.795   2.7556  206.403   2.8785 -17.60802 3.984838 
1 1 1   15   13    7 o  188.798   1.8851  355.211   5.0100  386.067   10.816  328.587   9.3327  196.398   2.7537  181.199   2.5753 15.19928 3.770277 
1 1 1   15   13    8 o  154.691   1.7497  238.500   3.8115  259.098   8.2053  220.631   7.1178  160.900   2.5498  148.483   2.3968 12.41672 3.499497 
1 1 1   15   13    9 o  380.868   3.4136  1453.69   18.356  1499.50   38.286  1411.51   35.263  386.595   4.9517  375.142   4.7000 11.45294 6.827145 
1 1 1   15   13   10 o  272.531   2.5436  741.722   9.7635  698.615   18.294  791.061   20.939  264.085   3.4636  280.977   3.7261 -16.89194 5.087248 
1 1 1   15   13   11 o   41.155   1.3300   16.989   0.7523   11.486   1.3916   23.464   1.6374   33.881   2.0537   48.429   1.6905 -14.54861 2.659976 
1 1 1   15   13   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   13   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   13   14 o  149.751   1.6918  224.583   3.5790  220.244   7.3021  228.753   7.0195  148.328   2.4615  151.175   2.3217 -2.847107 3.383639 
1 1 1   15   13   15 o  245.635   2.3341  604.513   8.1064  623.216   16.429  586.297   16.002  249.386   3.2939  241.884   3.3078 7.501678 4.668108 
1 1 1   15   13   16 o   78.650   1.2431   61.715   1.3790   67.836   2.9184   56.233   2.6143   82.336   1.7723   74.965   1.7437 7.370720 2.486213 
1 1 1   15   13   17 o   66.702   1.3331   44.850   1.2270   41.942   2.7464   47.198   2.2180   64.726   2.1215   68.679   1.6148 -3.952263 2.666136 
1 1 1   15   13   18 o   66.392   1.4711   44.146   1.3807   43.469   2.7924   44.808   2.7310   65.887   2.1191   66.898   2.0412 -1.010582 2.942291 
1 1 1   15   13   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   13   20 o   80.871   1.2767   65.516   1.4590   61.664   2.8815   69.467   2.9553   78.461   1.8363   83.282   1.7743 -4.820946 2.553413 
1 1 1   15   13   21 o   83.783   1.3622   70.348   1.6133   73.642   3.2686   67.139   3.1857   85.721   1.9065   81.845   1.9462 3.876305 2.724402 
1 1 1   15   13   22 o   92.295   1.5282   85.501   1.9887   84.769   4.1503   86.176   3.8185   91.901   2.2580   92.689   2.0598 -0.7880630 3.056397 
1 1 1   15   13   23 f   97.648   1.3221   95.487   1.8232  101.391   3.8031   90.049   3.5021  100.539   1.8914   94.756   1.8479 5.783424 2.644268 
1 1 1   15   13   24 o   88.106   1.3844   77.992   1.7121   76.889   3.6649   78.960   3.2133   87.496   2.0943   88.715   1.8110 -1.218727 2.768749 
1 1 1   15   13   25 o   60.763   1.3610   36.924   1.1650   33.764   2.1811   40.547   2.5006   57.990   1.8806   63.536   1.9679 -5.546337 2.721961 
1 1 1   15   13   26 o  108.624   1.5638  119.279   2.3847  109.265   4.9459  128.603   4.6049  104.149   2.3745  113.099   2.0358 -8.950218 3.127697 
1 1 1   15   13   27 o   9.5706   3.1117  -0.8834   0.8113  -0.9492   1.2196  -0.7526   2.4238   7.5162   3.4680   11.625   5.1676 -4.108744 6.223454 
1 1 1   15   13   28 o   76.612   1.4087   58.750   1.5055   55.287   2.7034   63.102   3.3976   74.126   1.8235   79.098   2.1477 -4.971916 2.817419 
1 1 1   15   13   29 o   43.432   1.6414   19.071   1.0067   18.294   1.9354   19.913   2.0982   42.522   2.2757   44.343   2.3659 -1.820839 3.282709 
1 1 1   15   13   30 f   62.202   1.4860   39.152   1.3064   38.609   2.5528   39.721   2.6757   61.773   2.0663   62.631   2.1361 -0.8582230 2.971964 
1 1 1   15   13   31 o   38.494   1.6470   15.002   0.8915   14.061   1.6527   16.103   1.9354   37.218   2.2204   39.770   2.4332 -2.552715 3.293983 
1 1 1   15   13   32 o   54.549   1.4119   30.114   1.0850   34.382   2.2794   26.238   2.0705   58.245   1.9568   50.853   2.0358 7.391422 2.823701 
1 1 1   15   13   33 o   15.525   3.5019   2.6301   0.8680   2.0214   1.6036   3.3485   1.8924   13.897   4.7730   17.154   5.1257 -3.257854 7.003822 
1 1 1   15   13   34 o   32.810   2.0064   11.178   0.9294   10.224   1.8125   12.184   1.9077   31.349   2.8908   34.271   2.7833 -2.921728 4.012870 
1 1 1   15   13   35 o   23.372   2.7049   5.9701   0.8732   5.5388   1.7388   6.4051   1.7541   22.285   4.0508   24.459   3.5858 -2.174427 5.409899 
1 1 1   15   13   36 o   12.011   3.5603   0.4349   1.0700  -1.0660   2.0214   2.1228   2.2733   9.6355   4.4530   14.387   5.5565 -4.751021 7.120691 
1 1 1   15   13   37 o   33.862   2.2963   12.343   1.0747   11.763   2.3931   12.816   1.9507   32.843   3.6433   34.882   2.7962 -2.039562 4.592591 
1 1 1   15   13   38 o   39.513   1.9212   16.488   1.0703   14.641   2.0398   18.527   2.2518   37.169   2.7440   41.858   2.6898 -4.688927 3.842451 
1 1 1   15   14    0 o  377.256   3.4022  1426.15   18.152  1428.48   36.348  1423.82   36.259  377.564   4.8135  376.948   4.8095 0.6153259 6.804489 
1 1 1   15   14    1 o   85.085   1.2053   72.090   1.4444   65.391   2.7003   79.795   3.1058   80.854   1.6699   89.316   1.7387 -8.461647 2.410673 
1 1 1   15   14    2 o  156.094   1.7869  243.588   3.9328  239.072   7.4865  248.586   8.2852  154.575   2.4216  157.613   2.6283 -3.037689 3.573842 
1 1 1   15   14    3 o  126.764   1.4304  160.256   2.5499  152.814   4.7432  168.908   5.5142  123.594   1.9188  129.934   2.1219 -6.340034 2.860868 
1 1 1   15   14    4 f  113.384   1.4154  128.561   2.2652  130.074   4.7155  127.162   4.3592  114.024   2.0678  112.743   1.9332 1.280380 2.830735 
1 1 1   15   14    5 o   55.676   1.0780   30.989   0.8474   31.503   1.7633   30.514   1.6312   56.120   1.5710   55.233   1.4767 0.8871918 2.156094 
1 1 1   15   14    6 o  170.728   1.8213  290.592   4.3815  317.304   9.3819  267.187   8.2207  178.058   2.6345  163.398   2.5155 14.65976 3.642604 
1 1 1   15   14    7 o  118.449   1.3704  140.019   2.2890  125.119   4.3592  156.494   4.8200  111.830   1.9490  125.068   1.9269 -13.23819 2.740746 
1 1 1   15   14    8 o  175.063   1.8746  306.432   4.6273  313.961   9.7536  299.637   8.8043  177.100   2.7537  173.026   2.5442 4.074600 3.749122 
1 1 1   15   14    9 o  129.871   1.4410  168.307   2.6360  160.168   4.9490  177.583   5.6402  126.523   1.9558  133.218   2.1169 -6.694855 2.882061 
1 1 1   15   14   10 o  179.862   1.8846  322.644   4.7736  347.532   10.264  301.004   8.9242  186.316   2.7543  173.409   2.5732 12.90771 3.769283 
1 1 1   15   14   11 o  122.335   2.7962   0.0000   0.0000  ?   ?   149.831   6.8413  ?   ?   122.335   2.7962      ?      ? 
1 1 1   15   14   12 o  212.092   2.2738  449.470   6.8059  482.027   14.328  420.013   12.964  219.386   3.2654  204.798   3.1650 14.58875 4.547579 
1 1 1   15   14   13 o  212.371   3.1129   0.0000   0.0000  ?   ?   451.722   13.222  ?   ?   212.371   3.1129      ?      ? 
1 1 1   15   14   14 o  243.228   2.4884  591.453   8.5314  625.422   18.156  561.340   16.094  249.782   3.6343  236.675   3.4001 13.10657 4.976785 
1 1 1   15   14   15 o  132.903   1.5811  176.260   2.9594  187.251   6.3467  166.659   5.5450  136.768   2.3203  129.038   2.1486 7.729294 3.162279 
1 1 1   15   14   16 o   81.403   1.3302   66.330   1.5298   65.808   3.1304   66.828   2.9921   81.089   1.9302   81.718   1.8308 -0.6293640 2.660344 
1 1 1   15   14   17 o   69.529   1.2434   48.360   1.2217   49.413   2.5129   47.364   2.3777   70.264   1.7882   68.794   1.7281 1.470306 2.486777 
1 1 1   15   14   18 o   57.599   1.6399   33.485   1.3193   27.110   2.6143   39.979   2.6634   52.015   2.5130   63.184   2.1077 -11.16898 3.279860 
1 1 1   15   14   19 o   72.727   1.1886   52.847   1.2186   55.364   2.5866   50.605   2.3040   74.357   1.7393   71.096   1.6203 3.261086 2.377124 
1 1 1   15   14   20 o   26.783   1.9045   7.0753   0.7094   9.1269   1.6343   5.5019   1.2534   30.153   2.7100   23.413   2.6767 6.740547 3.809066 
1 1 1   15   14   21 o   65.483   1.2853   42.682   1.1688   45.625   2.6788   40.403   2.0736   67.459   1.9855   63.507   1.6326 3.951286 2.570503 
1 1 1   15   14   22 o   49.087   1.5209   24.201   1.0544   22.994   2.1228   25.393   2.0951   47.864   2.2175   50.310   2.0822 -2.446095 3.041847 
1 1 1   15   14   23 o   55.928   1.3531   31.306   1.0679   34.025   2.2487   28.846   2.0337   58.234   1.9307   53.622   1.8963 4.611984 2.706215 
1 1 1   15   14   24 o  129.480   1.5540  168.511   2.8444  175.767   5.7416  161.387   5.6371  132.251   2.1707  126.710   2.2244 5.540924 3.108055 
1 1 1   15   14   25 o   57.688   1.5445   33.571   1.2541   30.121   2.5252   36.975   2.4914   54.716   2.3075   60.660   2.0536 -5.944462 3.088990 
1 1 1   15   14   26 o   57.095   1.2898   32.626   1.0377   30.084   1.9476   35.525   2.2211   54.730   1.7793   59.461   1.8677 -4.730209 2.579561 
1 1 1   15   14   27 o   31.848   1.9898   10.275   0.8861   8.1070   1.6835   12.684   1.8708   28.275   2.9769   35.420   2.6409 -7.144840 3.979522 
1 1 1   15   14   28 o  122.774   1.8659  152.569   3.1886  154.675   7.1332  150.866   5.7661  123.377   2.8908  122.172   2.3598 1.204521 3.731711 
1 1 1   15   14   29 o   12.502   3.0747   0.7863   0.8254   2.8785   1.5790  -1.5053   1.7295   16.324   4.6253   8.6794   4.0524 7.644407 6.149395 
1 1 1   15   14   30 o   41.751   1.7317   17.797   1.0084   18.558   1.8708   16.908   2.1873   42.793   2.1859   40.709   2.6865 2.083599 3.463437 
1 1 1   15   14   31 o   47.206   1.6686   22.612   1.1075   26.610   2.3531   19.059   2.0920   51.157   2.3000   43.256   2.4182 7.900177 3.337270 
1 1 1   15   14   32 o   30.926   2.3911   10.156   1.0030   11.471   1.8186   8.5402   2.2364   33.420   2.7208   28.432   3.9329 4.987978 4.782298 
1 1 1   15   14   33 f   13.842   3.5891   1.8592   0.8964   2.2149   2.1289   1.6005   1.5483   14.836   5.4584   12.848   4.6619 1.988309 7.178298 
1 1 1   15   14   34 o   15.754   3.6562   2.7664   0.9428   2.3900   2.2057   3.0474   1.6466   15.150   5.5577   16.357   4.7522 -1.206771 7.312435 
1 1 1   15   14   35 o   14.040   3.6858   2.0145   0.9551   1.6189   1.6773   2.5375   2.2180   12.869   4.8242   15.210   5.5738 -2.340897 7.371633 
1 1 1   15   14   36 o   12.576   3.2350   1.1468   0.8225  -0.5130   1.4623   3.2809   1.8801   8.6505   3.9221   16.501   5.1457 -7.850404 6.470044 
1 1 1   15   14   37 o   14.228   3.6501   2.2162   0.9762   1.4500   2.0951   2.8846   1.8278   12.931   5.2261   15.525   5.0970 -2.594563 7.300101 
1 1 1   15   14   38 o   40.241   2.2433   17.714   1.2404   19.753   2.3009   15.329   2.6911   43.232   2.6611   37.250   3.6122 5.982212 4.486579 
1 1 1   15   15    0 o  208.047   2.1340  431.886   6.2568  404.963   11.766  462.465   13.363  201.149   2.9246  214.944   3.1085 -13.79483 4.268067 
1 1 1   15   15    1 o  204.048   2.0824  415.972   5.9990  443.305   12.561  390.985   11.483  210.450   2.9844  197.646   2.9050 12.80371 4.164799 
1 1 1   15   15    2 o  249.227   2.4731  619.804   8.6893  568.442   16.374  677.882   18.515  238.269   3.4360  260.185   3.5580 -21.91554 4.946271 
1 1 1   15   15    3 o   99.687   1.3982   98.415   1.9532   84.637   3.5389  115.387   4.3592   91.979   1.9238  107.394   2.0295 -15.41467 2.796399 
1 1 1   15   15    4 o  105.336   1.3228  110.927   1.9685  103.373   3.8339  118.899   4.0458  101.652   1.8858  109.019   1.8556 -7.367462 2.645607 
1 1 1   15   15    5 o  201.204   1.9866  405.316   5.6459  409.126   11.016  401.310   11.581  202.180   2.7244  200.228   2.8921 1.951508 3.973173 
1 1 1   15   15    6 o   52.280   1.0800   27.273   0.7967   29.795   1.6773   24.991   1.5176   54.577   1.5366   49.984   1.5181 4.593521 2.160048 
1 1 1   15   15    7 o  162.681   1.7373  262.518   3.9458  290.626   8.9364  240.295   7.0656  170.400   2.6222  154.961   2.2798 15.43907 3.474671 
1 1 1   15   15    8 o  116.494   1.4066  135.229   2.2992  128.379   4.2271  143.398   5.0411  113.277   1.8658  119.712   2.1055 -6.434921 2.813280 
1 1 1   15   15    9 o  157.827   2.2880   0.0000   0.0000  ?   ?   249.286   7.2223  ?   ?   157.827   2.2880      ?      ? 
1 1 1   15   15   10 o  271.871   3.5379   0.0000   0.0000  ?   ?   740.530   19.237  ?   ?   271.871   3.5379      ?      ? 
1 1 1   15   15   11 o  170.579   3.8297   0.0000   0.0000  ?   ?   291.576   13.065  ?   ?   170.579   3.8297      ?      ? 
1 1 1   15   15   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   15   13 o   99.805   2.1238   99.689   4.2394   99.689   4.2394  ?   ?    99.805   2.1238  ?   ?       ?      ? 
1 1 1   15   15   14 o  160.817   2.5827   0.0000   0.0000  ?   ?   258.948   8.3067  ?   ?   160.817   2.5827      ?      ? 
1 1 1   15   15   15 o  184.470   2.6778   0.0000   0.0000  ?   ?   340.795   9.8795  ?   ?   184.470   2.6778      ?      ? 
1 1 1   15   15   16 o  121.142   2.2075   0.0000   0.0000  ?   ?   146.928   5.3483  ?   ?   121.142   2.2075      ?      ? 
1 1 1   15   15   17 o  186.403   1.9552  348.009   5.1478  340.893   9.9502  355.636   10.666  184.440   2.6974  188.366   2.8312 -3.925995 3.910450 
1 1 1   15   15   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   15   19 o   81.327   1.3105   66.185   1.4963   67.157   3.2317   65.348   2.7863   81.873   1.9736   80.781   1.7246 1.092773 2.620970 
1 1 1   15   15   20 o   99.428   1.3997   98.993   1.9667   94.396   3.8216  103.867   4.0520   97.053   1.9688  101.803   1.9901 -4.750015 2.799410 
1 1 1   15   15   21 o   28.191   2.0664   8.2630   0.7849   10.239   1.4776   6.0242   1.6742   31.938   2.3133   24.443   3.4247 7.494780 4.132776 
1 1 1   15   15   22 o  118.972   1.5330  141.977   2.5776  147.130   5.3084  137.113   5.0104  121.064   2.1924  116.880   2.1434 4.184212 3.066080 
1 1 1   15   15   23 o   43.129   1.5679   17.915   0.9155   23.882   2.3593   14.131   1.4961   48.736   2.4205   37.522   1.9936 11.21386 3.135791 
1 1 1   15   15   24 f   11.428   3.0132   0.4994   0.6898  -0.7342   1.1489   2.3531   1.7265   7.5392   3.4349   15.317   4.9516 -7.777328 6.026357 
1 1 1   15   15   25 o   51.932   1.5455   27.116   1.1348   27.605   2.3071   26.643   2.2333   52.390   2.2018   51.474   2.1694 0.9162178 3.090999 
1 1 1   15   15   26 o   58.066   1.4735   33.978   1.2062   35.245   2.3409   32.631   2.4883   59.203   1.9770   56.930   2.1854 2.272945 2.946952 
1 1 1   15   15   27 o   40.244   1.5252   16.240   0.8620   17.581   1.8893   15.114   1.5852   41.749   2.2627   38.740   2.0459 3.009094 3.050480 
1 1 1   15   15   28 o   93.391   1.4689   87.980   1.9397   90.566   3.9229   85.451   3.8369   94.751   2.0701   92.031   2.0846 2.720123 2.937838 
1 1 1   15   15   29 o   52.930   1.4176   28.228   1.0552   27.270   1.9692   29.335   2.2733   51.992   1.8937   53.868   2.1101 -1.875275 2.835211 
1 1 1   15   15   30 o   69.780   1.5800   49.435   1.5557   47.773   3.1918   51.017   3.0351   68.593   2.3266   70.967   2.1384 -2.374039 3.160054 
1 1 1   15   15   31 f   28.076   2.5260   8.2066   0.9912   6.4543   1.8739   10.174   2.1043   24.831   3.7734   31.322   3.3592 -6.490997 5.052009 
1 1 1   15   15   32 o   45.812   1.6890   21.406   1.0912   22.361   2.3071   20.549   2.0705   46.748   2.4676   44.877   2.3069 1.870350 3.377966 
1 1 1   15   15   33 o   30.766   2.1649   9.8319   0.9340   11.904   1.9937   8.0056   1.7572   33.854   2.9446   27.679   3.1742 6.174631 4.329731 
1 1 1   15   15   34 o   63.002   1.7611   40.511   1.5532   36.477   2.8047   45.518   3.4806   59.615   2.3524   66.388   2.6214 -6.773380 3.522110 
1 1 1   15   15   35 o   35.025   2.1953   12.857   1.0790   14.868   2.3869   11.197   1.9692   37.453   3.1866   32.596   3.0205 4.857143 4.390646 
1 1 1   15   15   36 o   11.523   3.7506  -0.6503   1.3374  -0.2365   2.1780  -1.3087   3.4652   10.797   4.8461   12.249   5.7255 -1.452180 7.501100 
1 1 1   15   15   37 o   14.644   3.8829   2.4023   1.1116   2.9952   2.0736   1.7172   2.3962   15.659   5.4228   13.629   5.5588 2.030059 7.765744 
1 1 1   15   15   38 o   10.982   3.6878  -1.7190   1.3817  -3.1857   2.2641   0.5775   3.5451   8.4212   4.1088   13.542   6.1252 -5.121172 7.375611 
1 1 1   15   16    0 o  274.103   2.7155  750.010   10.489  698.250   19.710  808.894   22.423  264.041   3.7324  284.166   3.9453 -20.12527 5.431029 
1 1 1   15   16    1 o  121.448   1.4580  147.652   2.4897  146.166   5.2900  148.973   4.7032  120.867   2.1884  122.029   1.9271 -1.162735 2.915917 
1 1 1   15   16    2 o  228.844   2.2806  524.298   7.3801  513.749   14.663  534.988   14.859  226.525   3.2364  231.162   3.2140 -4.637054 4.561191 
1 1 1   15   16    3 o  213.467   2.1392  454.590   6.4335  424.126   12.067  489.382   13.781  205.840   2.9311  221.094   3.1165 -15.25435 4.278342 
1 1 1   15   16    4 o  141.676   1.5966  200.282   3.1879  212.911   6.7983  189.131   6.0027  145.867   2.3303  137.485   2.1830 8.381653 3.193118 
1 1 1   15   16    5 o  128.674   1.4738  164.016   2.6447  183.091   6.0273  149.102   4.7124  135.269   2.2279  122.079   1.9301 13.18996 2.947656 
1 1 1   15   16    6 o  232.126   2.2669  538.524   7.4195  562.704   15.716  516.901   14.054  237.041   3.3151  227.210   3.0928 9.830765 4.533812 
1 1 1   15   16    7 o  196.282   2.0102  384.313   5.5563  412.609   11.944  359.700   10.389  203.005   2.9418  189.558   2.7404 13.44696 4.020461 
1 1 1   15   16    8 o  104.724   1.3254  109.636   1.9605  101.354   3.8062  118.432   4.0427  100.648   1.8908  108.799   1.8579 -8.150215 2.650864 
1 1 1   15   16    9 o  185.533   1.9527  344.551   5.1209  340.832   10.024  348.435   10.469  184.514   2.7163  186.553   2.8060 -2.039734 3.905380 
1 1 1   15   16   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16   12 o  147.330   2.3249   0.0000   0.0000  ?   ?   217.258   6.8506  ?   ?   147.330   2.3249      ?      ? 
1 1 1   15   16   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16   14 o   84.785   1.3520   71.429   1.6012   77.543   3.6035   66.539   2.8815   88.022   2.0469   81.547   1.7668 6.475754 2.703952 
1 1 1   15   16   15 o  386.984   4.7955   0.0000   0.0000  ?   ?   1505.27   37.116  ?   ?   386.984   4.7955      ?      ? 
1 1 1   15   16   16 o  135.651   1.6234  184.170   3.1064  181.884   5.9443  186.673   6.5065  134.777   2.2052  136.525   2.3829 -1.748154 3.246723 
1 1 1   15   16   17 o  133.329   1.6583  178.185   3.1241  185.029   6.2054  171.245   6.2915  135.915   2.2828  130.742   2.4060 5.172379 3.316692 
1 1 1   15   16   18 o   75.230   1.4803   54.074   1.4954   42.741   2.4084   72.634   3.9444   65.330   1.8433   85.130   2.3167 -19.80001 2.960570 
1 1 1   15   16   19 o  133.342   1.6938  178.286   3.1931  180.511   6.5003  176.139   6.2761  134.154   2.4227  132.529   2.3678 1.625565 3.387640 
1 1 1   15   16   20 o   15.886   2.8217   2.6527   0.6262   2.4422   1.4438   2.8140   1.1059   15.370   4.4450   16.403   3.4771 -1.032830 5.643435 
1 1 1   15   16   21 o  175.699   1.9546  310.501   4.8532  305.953   9.8673  314.904   9.5508  174.409   2.8288  176.988   2.6982 -2.579224 3.909212 
1 1 1   15   16   22 o   43.323   1.5283   18.814   0.9347   17.222   1.7971   20.539   1.9476   41.415   2.1696   45.230   2.1530 -3.815136 3.056602 
1 1 1   15   16   23 o  162.701   1.7540  266.401   4.0336  270.803   7.9657  261.885   8.1715  164.084   2.4273  161.318   2.5327 2.765839 3.508083 
1 1 1   15   16   24 o   54.312   1.4660   29.129   1.1085   36.308   2.5620   23.654   1.9538   60.101   2.1315   48.524   2.0132 11.57683 2.931935 
1 1 1   15   16   25 o   55.914   1.2738   31.392   1.0060   31.380   1.9569   31.405   2.0705   55.909   1.7500   55.918   1.8514 -0.8934021E-02 2.547597 
1 1 1   15   16   26 o   31.753   2.2433   10.820   0.9260   6.4819   1.9354   14.801   1.7756   25.186   3.8422   38.320   2.3168 -13.13409 4.486628 
1 1 1   15   16   27 o   33.092   2.0108   11.213   0.9277   12.571   1.7818   9.7382   1.9354   35.251   2.5272   30.932   3.1284 4.318737 4.021632 
1 1 1   15   16   28 o  137.597   1.8448  192.154   3.5868  192.510   7.3482  191.816   7.0072  137.674   2.6687  137.520   2.5477 0.1545105 3.689554 
1 1 1   15   16   29 o   11.918   3.5255   0.4569   0.9980   0.7311   1.8739   0.1444   2.1350   12.040   4.9141   11.795   5.0564 0.2447395 7.050929 
1 1 1   15   16   30 o   29.762   2.3487   9.3639   0.9495   11.081   1.7695   7.3759   2.0490   32.940   2.6859   26.584   3.8538 6.355785 4.697407 
1 1 1   15   16   31 f   38.627   1.8254   15.236   0.9954   13.916   1.9169   16.663   2.0705   36.883   2.5986   40.371   2.5644 -3.487572 3.650893 
1 1 1   15   16   32 o   27.789   2.5419   8.1441   0.9791   5.9904   1.8524   10.558   2.0767   23.760   3.8982   31.819   3.2632 -8.059582 5.083788 
1 1 1   15   16   33 o   26.895   2.7259   7.7024   1.0313   7.1117   1.9139   8.3927   2.2364   25.850   3.7019   27.940   4.0022 -2.089693 5.451771 
1 1 1   15   16   34 o   31.309   2.2965   10.323   1.0168   10.457   2.0459   10.190   2.0214   31.512   3.2463   31.106   3.2492 0.4067307 4.593005 
1 1 1   15   16   35 o   31.132   2.1555   10.295   0.9387   11.296   1.8094   9.2160   1.9507   32.867   2.7526   29.398   3.3178 3.468760 4.310976 
1 1 1   15   16   36 o   18.965   3.6528   4.3673   0.9912   3.5512   1.7449   5.4405   2.2948   17.117   4.8661   20.812   5.4491 -3.694954 7.305604 
1 1 1   15   16   37 o   12.281   3.6650   0.8771   1.0124   1.4715   1.4377  -0.5376   3.4222   11.973   4.4707   12.588   5.8087 -0.6151276 7.329943 
1 1 1   15   16   38 o   15.728   3.7047   3.0013   1.0761   1.1858   2.6819   4.2179   1.7971   13.025   5.6269   18.431   4.8206 -5.406323 7.409441 
1 1 1   15   17    0 o  135.230   1.7279  182.713   3.2988  174.483   6.3130  191.720   6.9089  132.048   2.3904  138.413   2.4958 -6.364685 3.455845 
1 1 1   15   17    1 o  132.882   1.7077  175.656   3.1763  189.290   7.0717  164.539   5.7661  137.529   2.5710  128.234   2.2483 9.294556 3.415375 
1 1 1   15   17    2 o  251.976   3.4399   0.0000   0.0000  ?   ?   635.827   17.335  ?   ?   251.976   3.4399      ?      ? 
1 1 1   15   17    3 o  205.384   2.0584  422.387   5.9758  429.776   11.818  414.830   12.088  207.205   2.8518  203.562   2.9692 3.643280 4.116869 
1 1 1   15   17    4 o  231.556   2.3267  536.900   7.6186  541.307   15.385  532.577   15.093  232.496   3.3086  230.617   3.2723 1.878998 4.653414 
1 1 1   15   17    5 f  166.148   1.7852  276.212   4.1907  279.340   8.6262  273.257   8.1500  167.060   2.5818  165.237   2.4662 1.822372 3.570351 
1 1 1   15   17    6 o  174.341   1.8650  304.309   4.5904  302.315   9.4802  306.180   8.8996  173.781   2.7276  174.900   2.5442 -1.119080 3.729984 
1 1 1   15   17    7 o  156.455   1.6705  244.888   3.6948  252.002   7.5448  238.061   7.2407  158.680   2.3774  154.230   2.3474 4.449905 3.340968 
1 1 1   15   17    8 o  105.103   1.7669   0.0000   0.0000  ?   ?   110.518   3.7140  ?   ?   105.103   1.7669      ?      ? 
1 1 1   15   17    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17   10 o   90.644   1.8668   82.397   2.3782   95.859   4.8937   69.670   4.6264   97.864   2.5002   83.423   2.7729 14.44106 3.733640 
1 1 1   15   17   11 o   53.354   1.2871   28.336   0.9608   30.192   2.1381   26.822   1.7449   54.930   1.9462   51.778   1.6850 3.152405 2.574273 
1 1 1   15   17   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17   14 o   81.708   1.3765   66.803   1.5898   67.433   3.2471   66.198   3.1150   82.084   1.9779   81.331   1.9150 0.7530212 2.753070 
1 1 1   15   17   15 o  145.346   2.3746   0.0000   0.0000  ?   ?   211.547   6.9028  ?   ?   145.346   2.3746      ?      ? 
1 1 1   15   17   16 o   60.410   1.2612   36.239   1.0697   41.423   2.3593   31.940   1.9569   64.329   1.8338   56.491   1.7320 7.838730 2.522414 
1 1 1   15   17   17 o   40.945   2.7272   0.0000   0.0000  ?   ?    16.810   2.2333  ?   ?    40.945   2.7272      ?      ? 
1 1 1   15   17   18 o   90.885   1.2516   82.684   1.6031   72.505   3.0966   93.610   3.3239   85.084   1.8197   96.685   1.7189 -11.60126 2.503215 
1 1 1   15   17   19 o   39.061   1.5503   15.533   0.8377   18.893   1.6527   12.079   1.6988   43.423   1.9031   34.699   2.4480 8.724556 3.100662 
1 1 1   15   17   20 o  129.610   1.6227  168.543   2.9733  172.634   6.0641  164.607   5.8337  131.149   2.3119  128.071   2.2775 3.078476 3.245326 
1 1 1   15   17   21 o   41.583   1.2950   17.301   0.7601   18.367   1.5974   16.334   1.4500   42.800   1.8662   40.365   1.7961 2.434940 2.590079 
1 1 1   15   17   22 o  112.665   1.5253  126.078   2.3988  143.220   5.4589  112.641   4.2793  119.393   2.2861  105.937   2.0197 13.45542 3.050521 
1 1 1   15   17   23 o   75.382   1.3346   56.758   1.4143   61.664   3.0812   52.596   2.6143   78.366   1.9659   72.398   1.8055 5.968346 2.669183 
1 1 1   15   17   24 o   73.850   1.3076   54.779   1.3647   52.857   2.7433   56.681   2.7156   72.554   1.8905   75.147   1.8069 -2.592384 2.615135 
1 1 1   15   17   25 f   49.448   1.7199   24.576   1.1973   21.224   2.2671   28.327   2.5375   45.879   2.4708   53.016   2.3931 -7.136978 3.439707 
1 1 1   15   17   26 o   10.228   2.7415   0.1884   0.6419  -1.3271   1.2657   1.7480   1.3025   7.2368   3.3987   13.219   4.3026 -5.982032 5.483048 
1 1 1   15   17   27 o   10.507   3.1889  -0.6312   0.9029  -2.1780   1.6742   1.1796   1.9599   7.8946   3.7754   13.120   5.1403 -5.225154 6.377786 
1 1 1   15   17   28 o   27.338   2.5462   7.7065   0.9507   7.7629   1.6589   7.6308   2.2272   27.576   3.0079   27.101   4.1091 0.4746361 5.092316 
1 1 1   15   17   29 o   30.881   1.8846   9.6743   0.8189   11.093   1.7664   8.4480   1.5268   32.978   2.6782   28.784   2.6521 4.193420 3.769116 
1 1 1   15   17   30 o   39.683   2.1156   16.157   1.1854   14.948   2.2794   17.467   2.4699   38.140   2.9882   41.226   2.9955 -3.085861 4.231137 
1 1 1   15   17   31 o   24.655   3.2896   6.7048   1.1041   6.3775   2.1412   7.0533   2.2794   24.037   4.6187   25.272   4.6856 -1.234884 6.579255 
1 1 1   15   17   32 o   37.703   1.8235   14.606   0.9691   14.789   2.0398   14.441   1.8463   37.881   2.6924   37.526   2.4600 0.3551331 3.646995 
1 1 1   15   17   33 o   50.643   1.7039   26.362   1.2202   25.703   2.4115   27.037   2.4699   50.002   2.4114   51.285   2.4080 -1.282387 3.407853 
1 1 1   15   17   34 o   37.911   2.4351   15.293   1.3052   15.044   2.5682   15.550   2.6542   37.617   3.4136   38.205   3.4736 -0.5882874 4.870157 
1 1 1   15   17   35 o   27.679   3.0257   8.6538   1.1389   10.199   2.2825   7.1147   2.2733   30.646   3.7240   24.712   4.7698 5.933891 6.051366 
1 1 1   15   17   36 o   11.567   3.6108   0.0873   1.1721   0.7311   2.2917  -0.5868   2.3992   12.211   5.2367   10.922   4.9728 1.288699 7.221661 
1 1 1   15   17   37 o   11.269   3.7334  -0.7255   1.2726  -0.9308   1.9261  -0.3256   3.7509   9.3683   4.3361   13.170   6.0786 -3.801573 7.466704 
1 1 1   15   17   38 o   21.766   3.9878   6.6398   1.2717   4.4667   3.9844   7.6585   1.8678   17.332   7.1350   26.201   3.5643 -8.869762 7.975700 
1 1 1   15   18    0 o   90.753   1.2881   82.207   1.6270   61.474   3.0228  106.374   3.5236   78.387   1.9282  103.119   1.7085 -24.73201 2.576192 
1 1 1   15   18    1 o  164.791   1.7733  270.580   4.0750  284.046   9.1576  259.784   7.3421  168.458   2.7181  161.125   2.2784 7.332764 3.546685 
1 1 1   15   18    2 o   86.053   1.2024   74.261   1.4517   71.442   3.0874   76.763   2.7402   84.505   1.8267   87.601   1.5640 -3.095345 2.404819 
1 1 1   15   18    3 o  139.398   1.5716  194.424   3.0913  175.018   6.0211  214.898   6.3529  132.249   2.2764  146.548   2.1675 -14.29965 3.143289 
1 1 1   15   18    4 o  237.773   2.3058  566.590   7.7441  549.196   15.738  583.440   15.246  234.167   3.3604  241.379   3.1582 -7.211899 4.611532 
1 1 1   15   18    5 o  172.008   1.8329  296.335   4.4355  292.964   9.3880  299.354   8.4081  171.070   2.7439  172.945   2.4308 -1.875519 3.665795 
1 1 1   15   18    6 o  241.582   2.4489  583.630   8.3426  607.982   17.646  561.792   15.824  246.339   3.5816  236.825   3.3408 9.513199 4.897833 
1 1 1   15   18    7 o  180.161   1.9704  323.801   4.9939  344.611   10.795  305.888   9.2928  185.518   2.9094  174.803   2.6581 10.71501 3.940820 
1 1 1   15   18    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18    9 o   99.187   1.8256   98.178   2.5461  103.195   5.5050   93.862   4.7370  101.532   2.7110   96.841   2.4458 4.690636 3.651182 
1 1 1   15   18   10 o  142.614   3.0006   0.0000   0.0000  ?   ?   203.673   8.5586  ?   ?   142.614   3.0006      ?      ? 
1 1 1   15   18   11 o   42.010   1.3289   17.658   0.7895   17.787   1.5913   17.532   1.5667   42.161   1.8872   41.858   1.8715 0.3030624 2.657768 
1 1 1   15   18   12 o  197.536   2.9921   0.0000   0.0000  ?   ?   390.866   11.821  ?   ?   197.536   2.9921      ?      ? 
1 1 1   15   18   13 o  151.523   2.7725  229.948   8.4019  229.948   8.4019  ?   ?   151.523   2.7725  ?   ?       ?      ? 
1 1 1   15   18   14 o   68.323   1.2232   46.496   1.1751   50.270   2.5559   43.284   2.1750   70.875   1.8031   65.770   1.6535 5.104698 2.446457 
1 1 1   15   18   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18   16 o   90.536   1.5350   81.733   1.9472   77.694   3.5604   86.609   4.2977   88.087   2.0210   92.985   2.3110 -4.898010 3.070012 
1 1 1   15   18   17 o   40.993   1.5317   16.834   0.8871   16.964   1.8248   16.712   1.7265   41.144   2.2175   40.841   2.1136 0.3027649 3.063459 
1 1 1   15   18   18 o   75.428   1.3830   56.653   1.4670   50.498   2.7126   63.904   3.1949   70.996   1.9104   79.859   2.0003 -8.862938 2.766005 
1 1 1   15   18   19 o   42.119   1.4032   17.243   0.8127   23.624   1.9722   12.770   1.3824   48.544   2.0314   35.695   1.9364 12.84850 2.806463 
1 1 1   15   18   20 o  140.291   1.6804  197.364   3.3288  181.690   6.4266  214.207   6.9059  134.517   2.3888  146.065   2.3640 -11.54823 3.360740 
1 1 1   15   18   21 o   68.029   1.2397   46.077   1.1847   41.269   2.1750   51.828   2.6020   64.164   1.6949   71.893   1.8096 -7.728958 2.479365 
1 1 1   15   18   22 o   40.141   1.5762   16.186   0.8897   16.134   1.6742   16.245   1.8985   40.084   2.0884   40.198   2.3614 -0.1138840 3.152454 
1 1 1   15   18   23 o   52.043   1.4024   27.160   1.0245   27.835   2.2211   26.582   1.9016   52.628   2.1102   51.459   1.8477 1.168579 2.804745 
1 1 1   15   18   24 o   78.343   1.4087   61.672   1.5606   60.515   3.1119   62.835   3.1304   77.604   2.0050   79.082   1.9792 -1.478043 2.817302 
1 1 1   15   18   25 o   37.872   1.6777   14.687   0.8604   15.965   1.5206   13.022   1.9814   39.853   1.9078   35.891   2.7603 3.961628 3.355482 
1 1 1   15   18   26 o   32.461   2.2110   11.073   0.9621   8.3067   2.1043   13.403   1.7725   28.494   3.6926   36.428   2.4330 -7.934200 4.422062 
1 1 1   15   18   27 o   40.323   1.6730   16.535   0.9386   20.804   1.9538   12.589   1.8063   45.398   2.1518   35.247   2.5624 10.15113 3.346083 
1 1 1   15   18   28 o   57.110   1.5026   33.017   1.2102   34.237   2.3562   31.728   2.4883   58.225   2.0234   55.994   2.2220 2.231258 3.005182 
1 1 1   15   18   29 o   31.136   2.3370   9.7786   1.0014   13.759   2.3501   6.8229   1.7449   36.565   3.2136   25.706   3.3939 10.85859 4.673917 
1 1 1   15   18   30 o   29.054   2.3696   8.6113   0.9397   12.620   2.1780   5.5695   1.6527   34.980   3.1133   23.127   3.5731 11.85308 4.739163 
1 1 1   15   18   31 o   34.520   1.9336   12.195   0.9394   13.222   2.0306   11.311   1.7480   35.832   2.8335   33.208   2.6318 2.624218 3.867172 
1 1 1   15   18   32 o   23.104   3.0714   5.7767   0.9729   4.1841   1.7388   7.7998   2.2088   19.247   4.5776   26.960   4.0963 -7.713493 6.142796 
1 1 1   15   18   33 o   21.817   3.2636   5.5087   0.9779   6.7799   1.7725   3.9444   2.1811   25.314   3.5012   18.321   5.5087 6.992466 6.527129 
1 1 1   15   18   34 o   38.695   2.1904   15.937   1.1058   16.497   1.8309   15.084   2.7924   40.020   2.2875   37.370   3.7362 2.649960 4.380888 
1 1 1   15   18   35 o   36.195   1.7574   13.626   0.8984   13.486   1.7418   13.775   1.8555   36.042   2.4164   36.348   2.5524 -0.3065529 3.514773 
1 1 1   15   18   36 o   15.966   3.4701   3.0420   0.8525   3.1580   1.8831   2.9460   1.5575   16.153   5.1664   15.778   4.6341 0.3752270 6.940152 
1 1 1   15   18   37 o   12.453   3.5513   1.2911   0.9252   0.4884   1.5391   2.5006   2.3194   10.224   4.3347   14.682   5.6265 -4.458154 7.102596 
1 1 1   15   19    0 o  144.540   1.5537  208.933   3.1718  213.003   6.5741  205.139   6.1286  145.896   2.2530  143.183   2.1401 2.713867 3.107445 
1 1 1   15   19    1 o  197.291   2.0105  389.461   5.5600  392.353   12.073  386.992   10.307  197.953   3.0494  196.629   2.6208 1.324402 4.020914 
1 1 1   15   19    2 o  130.160   1.4815  168.448   2.7048  184.409   5.9781  155.259   4.9398  135.751   2.2019  124.569   1.9827 11.18269 2.963015 
1 1 1   15   19    3 o  231.985   2.1860  538.918   7.1696  519.754   14.223  558.397   14.457  227.823   3.1216  236.147   3.0610 -8.323593 4.371937 
1 1 1   15   19    4 o  197.761   1.9566  388.224   5.3808  422.845   12.334  361.433   9.5447  205.496   3.0010  190.026   2.5114 15.47035 3.913244 
1 1 1   15   19    5 o  140.558   1.5279  196.859   3.0094  208.441   6.6386  187.254   5.5050  144.318   2.3000  136.799   2.0121 7.518509 3.055888 
1 1 1   15   19    6 o  211.906   2.1572  449.697   6.4641  453.814   12.869  445.541   12.988  212.883   3.0225  210.928   3.0789 1.954758 4.314476 
1 1 1   15   19    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   19    8 o   81.775   1.7500   66.992   2.0209   64.487   4.1073   69.418   3.9782   80.267   2.5585   83.284   2.3884 -3.016953 3.500027 
1 1 1   15   19    9 o  173.143   3.5929   0.0000   0.0000  ?   ?   300.383   12.442  ?   ?   173.143   3.5929      ?      ? 
1 1 1   15   19   10 o   59.339   1.1679   35.271   0.9779   33.924   2.0029   36.557   1.9108   58.229   1.7199   60.449   1.5805 -2.219673 2.335791 
1 1 1   15   19   11 o  317.030   4.3547   0.0000   0.0000  ?   ?   1008.65   27.611  ?   ?   317.030   4.3547      ?      ? 
1 1 1   15   19   12 o   53.871   1.2106   29.125   0.9173   30.760   1.7695   27.365   1.9046   55.448   1.5956   52.295   1.8211 3.152889 2.421211 
1 1 1   15   19   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   19   14 o   33.886   1.5446   11.329   0.7242   8.1377   1.2872   15.434   1.6558   28.508   2.2576   39.263   2.1086 -10.75532 3.089124 
1 1 1   15   19   15 o  107.648   2.0404   0.0000   0.0000  ?   ?   116.023   4.3930  ?   ?   107.648   2.0404      ?      ? 
1 1 1   15   19   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   19   17 o   94.744   1.3344   89.896   1.7875   92.535   3.6280   87.334   3.5236   96.114   1.8874   93.374   1.8868 2.740036 2.668747 
1 1 1   15   19   18 o  109.479   1.4591  120.036   2.2473  121.808   4.7985  118.475   4.2271  110.225   2.1767  108.734   1.9438 1.490227 2.918236 
1 1 1   15   19   19 o  126.709   1.6040  160.554   2.8648  174.876   6.1133  147.923   5.3914  131.999   2.3157  121.419   2.2201 10.57999 3.208008 
1 1 1   15   19   20 o   91.354   1.3987   83.869   1.7826   85.506   3.2778   81.918   3.9076   92.359   1.7745   90.348   2.1625 2.010834 2.797371 
1 1 1   15   19   21 o  130.499   1.6111  171.010   2.9695  168.536   5.7446  173.657   6.1471  129.538   2.2174  131.459   2.3380 -1.921249 3.222265 
1 1 1   15   19   22 o   46.373   1.5925   21.464   1.0335   26.643   2.2641   17.114   1.9016   51.489   2.1986   41.257   2.3046 10.23277 3.185081 
1 1 1   15   19   23 o   60.916   1.3621   37.237   1.1726   39.156   2.4115   35.420   2.2825   62.442   1.9310   59.390   1.9216 3.051964 2.724239 
1 1 1   15   19   24 o   81.903   1.3553   67.224   1.5651   63.302   2.9553   71.639   3.3270   79.382   1.8614   84.425   1.9704 -5.042976 2.710583 
1 1 1   15   19   25 o   60.768   1.5438   37.165   1.3232   33.165   2.5590   41.447   2.7402   57.376   2.2300   64.161   2.1354 -6.784878 3.087567 
1 1 1   15   19   26 o   16.838   3.3339   3.0350   0.8247   2.8477   1.5974   3.2348   1.7050   16.331   4.6602   17.344   4.7690 -1.013264 6.667896 
1 1 1   15   19   27 o   36.908   1.7163   13.767   0.8938   14.730   1.8862   12.899   1.6988   38.123   2.4738   35.693   2.3798 2.430115 3.432645 
1 1 1   15   19   28 o   37.749   1.7917   14.554   0.9453   17.685   1.9507   11.609   1.8340   41.754   2.3359   33.745   2.7174 8.009701 3.583460 
1 1 1   15   19   29 o   15.985   3.1984   2.6997   0.8512   4.2209   1.5391   0.8172   1.9046   19.758   4.0343   12.211   4.9642 7.547367 6.396756 
1 1 1   15   19   30 o   59.651   1.6237   36.353   1.3600   41.819   2.7494   31.003   2.6911   64.173   2.1422   55.129   2.4407 9.044010 3.247455 
1 1 1   15   19   31 o   29.667   2.7288   9.5504   1.0674   6.3037   2.0552   13.059   2.2211   23.875   4.4694   35.458   3.1319 -11.58312 5.457537 
1 1 1   15   19   32 o   20.044   3.2017   4.5663   0.9330   6.3928   1.8463   2.7003   1.8862   24.501   3.7677   15.587   5.1777 8.914013 6.403435 
1 1 1   15   19   33 o   66.280   1.6567   44.959   1.5200   46.304   3.4775   43.914   2.7003   66.962   2.5966   65.598   2.0582 1.364105 3.313414 
1 1 1   15   19   34 o   33.648   2.3601   12.035   1.1124   12.558   2.4422   11.597   2.0429   34.165   3.5742   33.132   3.0830 1.033508 4.720123 
1 1 1   15   19   35 o   15.347   3.9043   2.7425   1.1054   1.9784   2.3101   3.4437   2.1197   14.019   5.5541   16.674   5.4888 -2.655255 7.808642 
1 1 1   15   19   36 o   30.339   2.8380   10.573   1.1309   13.461   2.2241   7.5848   2.3009   35.408   3.1408   25.270   4.7279 10.13777 5.676003 
1 1 1   15   19   37 o   13.152   3.6664   1.3453   1.0882  -0.4547   2.0797   3.3208   2.2825   10.198   4.6394   16.106   5.6785 -5.908669 7.332752 
1 1 1   15   20    0 o  128.180   1.3349  164.359   2.4194  161.851   4.7677  166.942   4.9121  127.189   1.8743  129.172   1.9014 -1.983627 2.669866 
1 1 1   15   20    1 f  134.810   1.5439  181.634   2.9233  185.214   6.3099  178.544   5.4467  136.040   2.3191  133.580   2.0387 2.459900 3.087836 
1 1 1   15   20    2 o  112.469   1.3261  126.558   2.1084  126.618   4.2854  126.499   4.1503  112.495   1.9047  112.443   1.8455 0.5139923E-01 2.652138 
1 1 1   15   20    3 o   65.211   1.0656   42.695   0.9776   38.087   1.9692   47.238   1.9415   61.703   1.5957   68.720   1.4126 -7.017113 2.131127 
1 1 1   15   20    4 o   39.724   1.2327   15.727   0.6901   17.569   1.4715   14.100   1.2995   41.905   1.7557   37.542   1.7307 4.363239 2.465314 
1 1 1   15   20    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   20    6 o  132.390   2.6604   0.0000   0.0000  ?   ?   175.448   7.0441  ?   ?   132.390   2.6604      ?      ? 
1 1 1   15   20    7 o  104.853   2.3702   0.0000   0.0000  ?   ?   110.030   4.9705  ?   ?   104.853   2.3702      ?      ? 
1 1 1   15   20    8 o  160.082   3.3295   0.0000   0.0000  ?   ?   256.705   10.660  ?   ?   160.082   3.3295      ?      ? 
1 1 1   15   20    9 o  141.316   1.6310  196.695   3.2051  169.378   5.6218  232.925   7.4557  130.092   2.1607  152.539   2.4439 -22.44713 3.262066 
1 1 1   15   20   10 o   70.884   1.2661   49.878   1.2584   44.925   2.2886   55.929   2.7955   67.008   1.7077   74.761   1.8696 -7.753372 2.532173 
1 1 1   15   20   11 o  259.947   2.5770  676.987   9.4672  712.298   19.458  643.528   18.438  266.543   3.6501  253.351   3.6388 13.19136 5.154055 
1 1 1   15   20   12 o  112.224   1.4621  125.298   2.3069  139.659   5.0350  113.154   4.2578  118.120   2.1313  106.328   2.0022 11.79185 2.924249 
1 1 1   15   20   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   20   14 f  140.414   2.3508   0.0000   0.0000  ?   ?   197.471   6.6017  ?   ?   140.414   2.3508      ?      ? 
1 1 1   15   20   15 o   84.355   2.2524   0.0000   0.0000  ?   ?    71.280   3.8001  ?   ?    84.355   2.2524      ?      ? 
1 1 1   15   20   16 o   46.125   1.9514   0.0000   0.0000  ?   ?    21.310   1.8002  ?   ?    46.125   1.9514      ?      ? 
1 1 1   15   20   17 o   44.386   1.3167   19.541   0.8173   22.140   1.8432   17.470   1.4684   47.007   1.9606   41.765   1.7580 5.242142 2.633302 
1 1 1   15   20   18 o   98.201   1.4329   96.835   1.9845  105.797   3.9905   87.970   3.9475  102.738   1.9421   93.664   2.1073 9.074028 2.865719 
1 1 1   15   20   19 o   91.518   1.3377   83.577   1.7237   95.183   3.7018   73.464   3.2256   97.435   1.8996   85.602   1.8841 11.83350 2.675483 
1 1 1   15   20   20 o  101.034   1.3979  102.512   1.9936   94.347   3.9567  110.804   4.0182   96.965   2.0403  105.104   1.9115 -8.139076 2.795847 
1 1 1   15   20   21 o   51.098   1.4220   26.127   1.0169   25.240   1.8586   27.199   2.2456   50.157   1.8527   52.038   2.1577 -1.881004 2.843957 
1 1 1   15   20   22 o   63.707   1.3764   40.807   1.2372   44.455   2.4945   37.217   2.4545   66.545   1.8743   60.869   2.0162 5.676117 2.752846 
1 1 1   15   20   23 o   41.940   1.6439   17.893   0.9511   16.073   2.0951   19.406   1.7418   39.930   2.6235   43.951   1.9816 -4.021038 3.287734 
1 1 1   15   20   24 o   57.149   1.4893   32.752   1.1983   30.852   2.2395   34.938   2.5774   55.386   2.0217   58.911   2.1875 -3.524761 2.978697 
1 1 1   15   20   25 o   46.816   1.5392   22.447   0.9885   25.200   1.8186   19.169   2.1658   50.066   1.8162   43.566   2.4856 6.500164 3.078472 
1 1 1   15   20   26 o   16.783   3.6807   2.9767   0.9627   2.9061   2.0152   3.0413   1.8432   16.677   5.3456   16.890   5.0611 -0.2125454 7.361382 
1 1 1   15   20   27 o   39.743   1.8320   16.150   1.0177   17.639   1.9446   14.515   2.1350   41.736   2.3296   37.749   2.8279 3.987480 3.663915 
1 1 1   15   20   28 o   17.000   3.1288   3.1532   0.7572   3.3024   1.6036   3.0198   1.4346   17.356   4.5602   16.643   4.2852 0.7130890 6.257679 
1 1 1   15   20   29 o   44.676   1.7813   20.395   1.1187   19.584   2.3501   21.132   2.1350   43.768   2.6847   45.585   2.3418 -1.816326 3.562554 
1 1 1   15   20   30 o   12.138   3.4052   0.6222   0.9494   2.0613   1.8524  -0.8909   1.9476   14.371   5.1106   9.9039   4.5015 4.467254 6.810437 
1 1 1   15   20   31 o   9.2264   3.2022  -2.3839   0.9335  -2.9491   1.3302  -1.0537   3.1304   5.9914   2.9676   12.461   5.6754 -6.469971 6.404401 
1 1 1   15   20   32 o   13.142   3.5912   0.8904   1.0899   2.6880   1.8493  -1.6896   2.6542   15.497   5.1268   10.788   5.0302 4.709511 7.182440 
1 1 1   15   20   33 o   15.498   3.3793   1.4488   1.1107  -2.5713   2.1135   5.9013   2.3409   8.6871   4.1753   22.309   5.3147 -13.62237 6.758661 
1 1 1   15   20   34 o   48.565   1.7505   24.523   1.1974   25.983   2.3378   22.991   2.4545   50.149   2.3308   46.981   2.6123 3.168419 3.500976 
1 1 1   15   20   35 o   15.848   3.9749   3.0291   1.1106   3.3792   2.4422   2.7371   2.0367   16.499   5.8681   15.197   5.3634 1.302458 7.949859 
1 1 1   15   20   36 o   24.387   3.1558   7.0111   1.0444   6.1133   2.2241   7.8059   1.9692   22.233   5.1065   26.541   3.7096 -4.308523 6.311694 
1 1 1   15   20   37 f   17.473   3.5666   3.9015   0.9764   2.7249   2.1166   4.9091   1.8125   14.864   5.4452   20.082   4.6079 -5.218239 7.133200 
1 1 1   15   21    0 o  338.709   2.9416  1149.82   14.084  1174.85   28.818  1125.89   27.547  342.304   4.2095  335.115   4.1100 7.188568 5.883196 
1 1 1   15   21    1 o  132.564   1.4551  175.553   2.7235  185.798   5.6955  166.164   5.2193  136.263   2.0899  128.865   2.0251 7.397751 2.910111 
1 1 1   15   21    2 f  246.657   2.2329  609.277   7.7723  610.108   16.162  608.507   14.973  246.805   3.2742  246.509   3.0370 0.2962799 4.465840 
1 1 1   15   21    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   21    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   21    5 o  269.343   2.5579  724.901   9.6964  759.902   20.831  694.422   18.140  275.386   3.7822  263.299   3.4448 12.08694 5.115801 
1 1 1   15   21    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   21    7 o   91.823   1.3273   84.111   1.7135   88.345   3.7079   80.474   3.1857   93.962   1.9731   89.685   1.7760 4.277740 2.654685 
1 1 1   15   21    8 o  178.347   1.8416  317.906   4.6363  302.275   8.8596  335.066   9.7259  173.761   2.5494  182.934   2.6583 -9.172928 3.683206 
1 1 1   15   21    9 o   89.220   1.2383   79.758   1.5520   77.943   3.2993   81.371   2.9307   88.256   1.8692   90.184   1.6248 -1.927307 2.476675 
1 1 1   15   21   10 o  177.559   1.9032  315.603   4.7719  319.248   9.8888  312.204   9.2221  178.542   2.7693  176.576   2.6114 1.966110 3.806365 
1 1 1   15   21   11 o  215.514   2.1849  465.416   6.6585  455.172   13.268  475.736   13.366  213.130   3.1126  217.898   3.0671 -4.767700 4.369858 
1 1 1   15   21   12 o   89.658   1.7834   80.446   3.1979   80.446   3.1979  ?   ?    89.658   1.7834  ?   ?       ?      ? 
1 1 1   15   21   13 f   57.477   1.2364   32.991   1.0030   35.657   2.1074   30.569   1.9139   59.688   1.7653   55.267   1.7315 4.420773 2.472740 
1 1 1   15   21   14 o   97.114   1.6374   92.950   2.2146  118.226   5.0749   73.381   3.9291  108.638   2.3357   85.591   2.2953 23.04662 3.274725 
1 1 1   15   21   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   21   16 o  116.400   2.1153   0.0000   0.0000  ?   ?   135.788   4.9244  ?   ?   116.400   2.1153      ?      ? 
1 1 1   15   21   17 o  128.055   1.5759  163.754   2.8423  179.116   6.1102  150.393   5.3146  133.638   2.2861  122.473   2.1697 11.16521 3.151801 
1 1 1   15   21   18 o  182.437   1.9611  334.672   5.0580  322.931   10.076  346.506   10.156  179.210   2.8113  185.664   2.7351 -6.453308 3.922215 
1 1 1   15   21   19 o   74.331   1.2756   55.407   1.3391   59.692   2.7187   51.247   2.6388   77.169   1.7615   71.494   1.8455 5.675079 2.551265 
1 1 1   15   21   20 o   39.999   1.5282   16.157   0.8248   16.601   1.4162   15.538   1.9753   40.689   1.7402   39.308   2.5126 1.381660 3.056409 
1 1 1   15   21   21 o   69.500   1.4807   48.471   1.4275   48.946   3.2287   48.095   2.5590   69.770   2.3138   69.229   1.8482 0.5406570 2.961318 
1 1 1   15   21   22 o   50.940   1.4576   25.441   1.0271   33.214   2.4422   19.799   1.7725   57.484   2.1243   44.395   1.9963 13.08885 2.915109 
1 1 1   15   21   23 o   31.529   1.7612   9.8388   0.7707   11.833   1.8094   8.3589   1.3425   34.246   2.6418   28.811   2.3298 5.434841 3.522310 
1 1 1   15   21   24 o   38.986   1.4288   15.292   0.7870   14.334   1.5514   16.279   1.5974   37.743   2.0552   40.230   1.9854 -2.487057 2.857534 
1 1 1   15   21   25 o   47.175   1.8706   22.648   1.2354   18.595   2.4299   26.840   2.5129   42.816   2.8377   51.535   2.4380 -8.719582 3.741200 
1 1 1   15   21   26 o   19.685   3.2166   4.1049   0.8630   3.2901   1.4991   5.2101   2.0337   17.461   4.3127   21.910   4.7736 -4.449249 6.433245 
1 1 1   15   21   27 o   30.625   2.3699   9.7276   1.0043   10.497   1.8524   8.8166   2.1934   32.067   2.8884   29.183   3.7580 2.884031 4.739763 
1 1 1   15   21   28 o   51.544   1.6060   26.836   1.1595   33.002   2.5037   21.516   2.1596   57.060   2.1939   46.028   2.3460 11.03184 3.211997 
1 1 1   15   21   29 o   37.841   1.6738   14.643   0.8865   17.526   1.8186   11.901   1.7295   41.540   2.1890   34.142   2.5328 7.398056 3.347661 
1 1 1   15   21   30 o   64.644   1.5488   42.346   1.4102   47.204   3.0290   38.114   2.6388   68.080   2.2246   61.209   2.1556 6.871346 3.097648 
1 1 1   15   21   31 o   20.887   3.0544   4.6990   0.8849   6.7830   2.0490   3.1150   1.5575   25.151   4.0734   16.624   4.5525 8.527353 6.108864 
1 1 1   15   21   32 o   16.976   3.4390   3.2922   0.9424   1.6189   2.1873   4.5588   1.6558   13.760   5.4192   20.192   4.2355 -6.432370 6.878028 
1 1 1   15   21   33 o   42.284   1.9150   18.628   1.1414   18.530   2.3869   18.718   2.1873   42.096   2.8351   42.471   2.5750 -0.3750496 3.829948 
1 1 1   15   21   34 o   35.094   1.9777   12.945   0.9800   12.165   1.9630   13.723   1.9569   33.981   2.8884   36.206   2.7024 -2.224564 3.955448 
1 1 1   15   21   35 o   34.503   2.2740   12.734   1.0775   12.687   1.8985   12.795   2.4914   34.747   2.7319   34.260   3.6360 0.4868851 4.547990 
1 1 1   15   21   36 o   21.506   3.5234   5.7843   1.0920   7.2284   2.0306   4.1042   2.3624   25.318   4.0102   17.694   5.7945 7.623827 7.046812 
1 1 1   15   22    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22    2 o  223.475   3.7659   0.0000   0.0000  ?   ?   500.410   16.831  ?   ?   223.475   3.7659      ?      ? 
1 1 1   15   22    3 o   92.963   1.5423   85.114   1.9722   96.703   4.7309   76.828   3.3823   98.298   2.4064   87.628   1.9299 10.66943 3.084681 
1 1 1   15   22    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22    5 o   99.358   2.1627   0.0000   0.0000  ?   ?    98.792   4.2977  ?   ?    99.358   2.1627      ?      ? 
1 1 1   15   22    6 o   47.236   1.1210   21.854   0.7335   26.889   1.7388   18.180   1.2687   51.842   1.6770   42.630   1.4881 9.212337 2.241996 
1 1 1   15   22    7 o   56.918   1.1905   32.596   0.9500   27.580   1.8954   37.635   1.9046   52.502   1.8051   61.334   1.5527 -8.832462 2.381013 
1 1 1   15   22    8 o  221.452   2.2502  491.306   7.0463  495.464   14.254  487.240   13.935  222.375   3.2050  220.528   3.1594 1.847198 4.500376 
1 1 1   15   22    9 f  162.496   1.7965  264.521   4.1249  250.715   8.2237  278.415   8.2760  158.235   2.5986  166.757   2.4814 -8.522049 3.593071 
1 1 1   15   22   10 o  158.061   1.7497  250.627   3.8960  239.757   8.0701  260.773   7.5325  154.730   2.6078  161.392   2.3336 -6.661926 3.499496 
1 1 1   15   22   11 o  173.321   1.8333  300.876   4.4930  301.440   9.0870  300.325   8.8873  173.479   2.6190  173.163   2.5662 0.3155060 3.666689 
1 1 1   15   22   12 o  186.626   2.8090  349.037   10.485  349.037   10.485  ?   ?   186.626   2.8090  ?   ?       ?      ? 
1 1 1   15   22   13 o  133.844   1.6933  179.444   3.2039  178.612   6.3007  180.305   6.5188  133.532   2.3592  134.156   2.4295 -0.6243134 3.386550 
1 1 1   15   22   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22   15 o  111.535   1.4542  124.735   2.2915  120.097   4.6264  129.288   4.5404  109.473   2.1130  113.598   1.9985 -4.124588 2.908403 
1 1 1   15   22   16 o   83.656   1.2908   70.298   1.5213   76.444   3.0167   64.045   3.0689   87.363   1.7265   79.950   1.9193 7.412979 2.581591 
1 1 1   15   22   17 o   61.910   1.4193   38.237   1.2327   46.258   2.6634   31.325   2.2948   67.928   1.9605   55.892   2.0529 12.03608 2.838626 
1 1 1   15   22   18 o   91.842   1.3907   84.583   1.8061   85.030   3.6495   84.145   3.5758   92.080   1.9817   91.603   1.9518 0.4763718 2.781491 
1 1 1   15   22   19 o   60.292   1.3804   36.354   1.1716   38.572   2.5190   34.425   2.1903   61.998   2.0316   58.586   1.8693 3.412018 2.760732 
1 1 1   15   22   20 o   23.686   2.0838   5.6563   0.6709   5.6617   1.6005   5.6525   1.1551   23.665   3.3816   23.708   2.4361 -0.4257011E-01 4.167679 
1 1 1   15   22   21 o   57.899   1.4159   33.897   1.1431   31.095   2.4484   36.351   2.1443   55.613   2.2013   60.185   1.7814 -4.572731 2.831774 
1 1 1   15   22   22 o   81.077   1.3205   65.905   1.5121   70.106   3.1488   62.024   2.9092   83.556   1.8842   78.598   1.8507 4.958214 2.641100 
1 1 1   15   22   23 o   48.264   1.4004   23.375   0.9525   20.481   1.8186   26.557   1.9999   45.128   2.0149   51.399   1.9455 -6.270061 2.800853 
1 1 1   15   22   24 o   36.578   2.0617   13.673   1.0529   11.283   2.1166   16.039   2.0951   33.325   3.1757   39.831   2.6300 -6.505325 4.123324 
1 1 1   15   22   25 f   36.860   1.6918   13.705   0.8663   13.458   1.5544   14.014   1.9569   36.529   2.1277   37.192   2.6308 -0.6629868 3.383505 
1 1 1   15   22   26 f   41.397   1.7812   17.434   1.0383   19.188   2.0705   15.670   2.0828   43.523   2.3787   39.271   2.6519 4.251972 3.562365 
1 1 1   15   22   27 o   20.247   3.0177   4.6548   0.8591   6.6202   1.5821   2.3194   1.8801   25.393   3.1152   15.101   5.1693 10.29227 6.035357 
1 1 1   15   22   28 o   19.253   3.4671   4.0860   1.0422   1.6620   2.0859   6.5065   2.0828   14.024   5.3469   24.483   4.4150 -10.45906 6.934115 
1 1 1   15   22   29 f   46.173   1.8491   21.984   1.1916   24.207   2.2764   19.541   2.5006   48.749   2.3348   43.596   2.8679 5.152321 3.698111 
1 1 1   15   22   30 o   11.913   3.7353  -0.1775   1.1575   0.3901   1.7664  -1.2564   3.3577   11.047   4.6617   12.779   5.8375 -1.731887 7.470507 
1 1 1   15   22   31 o   9.8357   3.1580  -0.5448   0.8678  -0.2580   1.3425  -1.0691   2.4545   8.7650   3.8773   10.906   4.9858 -2.141377 6.315958 
1 1 1   15   22   32 o   29.640   2.7948   9.5610   1.1464   11.041   2.2057   7.9595   2.3869   32.324   3.4118   26.956   4.4275 5.368607 5.589574 
1 1 1   15   22   33 o   17.086   3.9064   3.5033   1.0704   3.3608   1.9968   3.6680   2.3071   16.786   5.3151   17.387   5.7263 -0.6013794 7.812824 
1 1 1   15   22   34 f   13.514   3.9652   0.8552   1.3673   2.6020   2.2057  -1.9937   3.5973   15.029   5.5522   12.000   5.6626 3.028823 7.930488 
1 1 1   15   22   35 o   23.964   3.6511   7.0121   1.2327   8.8596   2.5252   5.2500   2.4084   27.730   4.5531   20.199   5.7089 7.531738 7.302230 
1 1 1   15   22   36 o   14.630   3.7723   2.5117   1.0277   3.2625   2.1074   1.7971   2.0060   16.057   5.4729   13.204   5.1931 2.852763 7.544591 
1 1 1   15   23    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   23    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   23    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   23    3 o  114.602   1.3780  130.874   2.2195  139.887   4.8292  123.209   4.1073  118.234   2.0422  110.969   1.8506 7.265282 2.755980 
1 1 1   15   23    4 o   98.618   1.2454   97.197   1.7348   93.278   3.3454  101.419   3.6035   96.556   1.7324  100.680   1.7896 -4.123611 2.490704 
1 1 1   15   23    5 o  179.694   1.8823  321.838   4.7544  346.826   10.353  300.616   8.7921  186.105   2.7814  173.284   2.5369 12.82074 3.764574 
1 1 1   15   23    6 o   19.977   2.1205   4.4463   0.5176   2.4730   1.1612   6.0334   0.9339   15.399   3.7908   24.555   1.9016 -9.155860 4.241078 
1 1 1   15   23    7 o  129.065   1.5263  165.513   2.7629  183.936   6.1225  150.362   5.0350  135.557   2.2583  122.573   2.0539 12.98415 3.052577 
1 1 1   15   23    8 o  158.681   1.6987  251.947   3.8094  258.527   7.8367  245.723   7.4127  160.693   2.4384  156.669   2.3657 4.024445 3.397424 
1 1 1   15   23    9 o  208.352   2.0657  434.503   6.0781  447.658   12.644  422.326   11.704  211.377   2.9910  205.327   2.8502 6.049622 4.131492 
1 1 1   15   23   10 o   43.065   1.2257   18.605   0.7434   16.527   1.4776   20.708   1.4961   40.638   1.8181   45.492   1.6443 -4.853931 2.451352 
1 1 1   15   23   11 o  136.418   1.5620  185.936   3.0076  172.059   5.7416  201.201   6.3160  131.087   2.1900  141.750   2.2279 -10.66359 3.124014 
1 1 1   15   23   12 o  107.922   1.6428  115.510   2.4535  107.425   4.2947  126.284   5.7231  103.578   2.0731  112.266   2.5489 -8.687119 3.285563 
1 1 1   15   23   13 o  154.150   3.2663   0.0000   0.0000  ?   ?   238.556   10.070  ?   ?   154.150   3.2663      ?      ? 
1 1 1   15   23   14 o   53.446   1.2755   28.423   0.9549   34.938   2.0828   22.908   1.7633   59.066   1.7631   47.825   1.8435 11.24121 2.550914 
1 1 1   15   23   15 o   95.310   1.4459   90.864   1.9447   82.486   3.7263  100.009   4.0673   90.723   2.0537   99.897   2.0358 -9.174408 2.891699 
1 1 1   15   23   16 o   95.708   1.4087   91.353   1.8977  101.634   4.1042   82.511   3.5297  100.686   2.0381   90.730   1.9452 9.955307 2.817379 
1 1 1   15   23   17 o   56.672   1.2299   31.606   0.9690   40.707   2.2395   24.665   1.7080   63.732   1.7570   49.611   1.7214 14.12040 2.459704 
1 1 1   15   23   18 f   96.411   1.3646   93.156   1.8564   91.395   3.5543   95.081   3.8861   95.468   1.8615   97.355   1.9958 -1.886169 2.729208 
1 1 1   15   23   19 o   32.431   1.7263   10.553   0.7590   10.442   1.2964   10.709   1.8309   32.254   2.0096   32.608   2.8075 -0.3533058 3.452621 
1 1 1   15   23   20 o   35.345   1.6367   12.571   0.8171   11.775   1.6251   13.375   1.6435   34.214   2.3749   36.476   2.2529 -2.261921 3.273492 
1 1 1   15   23   21 o   11.645   3.1609   0.7885   0.7674   1.6067   1.4930  -0.0768   1.5790   13.197   4.5984   10.094   4.3384 3.103295 6.321896 
1 1 1   15   23   22 o   90.404   1.4873   82.195   1.8924   82.151   3.5819   82.244   4.0120   90.408   1.9810   90.400   2.2190 0.7553101E-02 2.974638 
1 1 1   15   23   23 f   58.541   1.6033   34.542   1.3230   34.268   2.7679   34.793   2.5344   58.297   2.3739   58.785   2.1556 -0.4876213 3.206608 
1 1 1   15   23   24 o   12.016   3.2936   1.0049   0.7917   0.8540   1.4408   1.1889   1.7572   11.310   4.4122   12.722   4.8911 -1.411866 6.587142 
1 1 1   15   23   25 o   27.798   2.5755   7.9414   1.0122   7.7629   2.0275   8.1193   2.0214   27.476   3.6896   28.119   3.5943 -0.6432934 5.150902 
1 1 1   15   23   26 o   19.250   3.3042   4.0367   0.8905   3.5666   1.7019   4.5527   1.8678   18.073   4.6744   20.427   4.6714 -2.353252 6.608486 
1 1 1   15   23   27 o   35.077   2.2277   12.686   1.0981   10.909   2.1688   14.509   2.2241   32.523   3.3343   37.631   2.9552 -5.107765 4.455445 
1 1 1   15   23   28 o   23.304   3.2511   6.2668   1.0076   8.2022   1.8002   3.8062   2.2886   28.185   3.1936   18.423   5.6639 9.761957 6.502168 
1 1 1   15   23   29 o   17.610   3.3890   3.1902   1.0261   6.1440   2.1074   0.3871   1.9999   23.558   4.6380   11.663   4.9428 11.89501 6.778049 
1 1 1   15   23   30 o   39.553   2.0045   15.986   1.1060   18.423   2.5283   14.091   1.9661   42.121   3.0012   36.986   2.6579 5.135284 4.008917 
1 1 1   15   23   31 f   17.623   3.6576   3.6010   1.0176   4.6541   1.8893   2.3716   2.2057   20.147   4.7587   15.099   5.5559 5.048905 7.315295 
1 1 1   15   23   32 o   19.548   3.8539   4.5809   1.1017   4.6080   2.0552   4.5496   2.3747   19.739   5.1515   19.356   5.7333 0.3827686 7.707760 
1 1 1   15   23   33 o   58.836   1.7603   36.043   1.4294   36.907   2.5651   34.956   3.2287   59.916   2.1406   57.757   2.7950 2.158329 3.520568 
1 1 1   15   23   34 f   11.739   3.6767   0.0181   1.1344   1.0291   1.6251  -2.3194   3.7571   11.444   4.6121   12.035   5.7271 -0.5902500 7.353302 
1 1 1   15   23   35 o   13.525   3.9721   1.6153   1.2501   1.4592   2.4668   1.7756   2.5344   13.267   5.5490   13.783   5.6850 -0.5160885 7.944245 
1 1 1   15   23   36 o   14.586   4.0543   2.4675   1.2317   2.9123   2.4945   2.0337   2.4330   15.292   5.8423   13.880   5.6228 1.411242 8.108541 
1 1 1   15   24    0 o  139.877   1.4523  195.566   2.8624  200.310   6.0672  191.330   5.4190  141.477   2.1442  138.278   1.9595 3.198685 2.904694 
1 1 1   15   24    1 o  335.900   2.9674  1126.36   14.016  1220.79   30.477  1045.95   25.949  348.832   4.3685  322.968   4.0173 25.86411 5.934829 
1 1 1   15   24    2 o  174.553   1.6701  304.851   4.1192  299.379   8.0087  310.647   8.4818  172.944   2.3154  176.162   2.4074 -3.217911 3.340139 
1 1 1   15   24    3 o  180.453   1.8774  325.109   4.7554  339.179   10.362  313.175   8.7890  184.037   2.8152  176.869   2.4846 7.167725 3.754777 
1 1 1   15   24    4 o  114.802   1.9400  131.887   4.4544  131.887   4.4544  ?   ?   114.802   1.9400  ?   ?       ?      ? 
1 1 1   15   24    5 o   68.054   1.0886   45.123   1.0193   56.340   2.4822   37.306   1.7295   75.041   1.6539   61.067   1.4161 13.97350 2.177300 
1 1 1   15   24    6 o  102.486   1.3406  105.096   1.9428  106.786   3.9291  103.443   3.8431  103.301   1.9018  101.672   1.8899 1.629036 2.681155 
1 1 1   15   24    7 o  146.873   1.6278  215.093   3.3484  226.483   7.3943  205.667   6.1194  150.401   2.4582  143.344   2.1345 7.056458 3.255594 
1 1 1   15   24    8 o  142.616   1.6018  203.670   3.2294  210.174   6.4635  197.176   6.4543  144.894   2.2304  140.337   2.2996 4.556625 3.203547 
1 1 1   15   24    9 o   58.735   1.2103   34.692   0.9958   28.582   1.9569   41.023   2.0275   53.440   1.8309   64.030   1.5833 -10.58983 2.420515 
1 1 1   15   24   10 o   86.799   1.2553   75.234   1.5378   69.418   2.9338   81.641   3.2317   83.282   1.7613   90.316   1.7891 -7.034019 2.510633 
1 1 1   15   24   11 o  109.058   1.4949  118.313   2.2757  127.519   5.1272  110.967   4.0919  112.836   2.2720  105.280   1.9433 7.555374 2.989706 
1 1 1   15   24   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   24   13 o   32.662   1.5552   10.729   0.7112   8.6845   1.3793   12.905   1.4684   29.433   2.3431   35.890   2.0457 -6.457190 3.110496 
1 1 1   15   24   14 o   40.303   1.4399   16.254   0.8052   11.827   1.4930   21.436   1.7480   34.349   2.1732   46.257   1.8894 -11.90804 2.879713 
1 1 1   15   24   15 o   44.199   1.2183   19.578   0.7610   19.022   1.5360   20.125   1.5084   43.575   1.7625   44.824   1.6825 -1.248978 2.436667 
1 1 1   15   24   16 o  103.235   1.4094  106.740   2.0530  118.306   4.2670   96.015   3.9567  108.622   1.9642   97.847   2.0219 10.77437 2.818857 
1 1 1   15   24   17 o   39.456   1.5872   15.643   0.8801   15.388   1.8708   15.870   1.6620   39.142   2.3898   39.771   2.0894 -0.6290131 3.174407 
1 1 1   15   24   18 o   70.266   1.2984   49.519   1.2902   49.561   2.5743   49.478   2.5866   70.296   1.8311   70.236   1.8414 0.6001282E-01 2.596837 
1 1 1   15   24   19 o   22.825   2.2058   5.1626   0.6883   5.9290   1.6835   4.6326   1.1643   24.205   3.4775   21.445   2.7145 2.759657 4.411546 
1 1 1   15   24   20 o   13.017   3.1811   1.5524   0.6827   1.5636   1.7603   1.5452   1.1151   13.596   4.9671   12.437   3.9754 1.158813 6.362112 
1 1 1   15   24   21 o   65.116   1.3062   42.508   1.1968   49.416   2.5160   36.240   2.2825   70.162   1.7930   60.071   1.8998 10.09143 2.612303 
1 1 1   15   24   22 o   81.078   1.4781   65.939   1.6813   68.880   3.6741   63.458   3.0996   82.708   2.2211   79.448   1.9507 3.259369 2.956147 
1 1 1   15   24   23 o   62.164   1.3698   38.575   1.1932   35.039   2.1658   42.913   2.6573   59.035   1.8343   65.292   2.0349 -6.256721 2.739614 
1 1 1   15   24   24 o   18.236   3.3482   3.6221   0.8919   2.5774   1.9169   4.5312   1.6681   15.874   5.2197   20.598   4.1947 -4.724092 6.696325 
1 1 1   15   24   25 o   22.999   3.1354   5.6619   0.9784   6.2822   2.1135   5.1272   1.8217   24.156   4.5417   21.842   4.3239 2.313681 6.270803 
1 1 1   15   24   26 o   41.593   1.7904   17.594   1.0525   18.601   2.1504   16.629   2.0613   42.763   2.5143   40.423   2.5497 2.340214 3.580876 
1 1 1   15   24   27 o   14.189   3.4650   1.4338   1.0143   3.4437   1.7971  -1.1704   2.3286   17.651   4.9129   10.726   4.8876 6.925404 6.930076 
1 1 1   15   24   28 o   22.563   3.0973   5.4174   0.9593   3.4775   1.6957   7.9442   2.2088   17.679   4.7098   27.447   4.0236 -9.768084 6.194505 
1 1 1   15   24   29 o   50.834   1.4642   26.280   1.0520   26.828   2.0828   25.722   2.1258   51.387   2.0266   50.282   2.1139 1.105064 2.928428 
1 1 1   15   24   30 o   33.527   2.0523   11.677   0.9577   8.8504   1.8125   14.844   2.0306   29.127   3.1113   37.926   2.6770 -8.798906 4.104504 
1 1 1   15   24   31 o   28.590   2.7337   8.6831   1.0757   9.3020   2.5252   8.2237   1.8739   29.236   4.3186   27.943   3.3531 1.293022 5.467447 
1 1 1   15   24   32 o   29.346   2.6266   9.4341   1.0403   8.3005   2.3777   10.316   1.8493   27.353   4.3463   31.338   2.9506 -3.984528 5.253259 
1 1 1   15   24   33 o   11.986   3.8251   0.0293   1.2153   0.1260   1.8371  -0.1597   3.5912   10.534   4.6044   13.439   6.1093 -2.904531 7.650142 
1 1 1   15   24   34 o   15.264   3.5448   2.7367   0.9024   3.3423   1.7541   2.0951   1.8586   16.670   4.9248   13.858   5.0999 2.811351 7.089674 
1 1 1   15   24   35 o   14.295   4.0391   1.6386   1.2932   2.8754   1.8371  -1.3025   4.3684   15.317   5.1098   13.273   6.2567 2.043420 8.078105 
1 1 1   15   25    0 o  134.723   1.3792  180.125   2.6071  205.289   5.7754  159.418   4.7524  143.225   2.0162  126.220   1.8826 17.00581 2.758458 
1 1 1   15   25    1 o   61.132   0.9369   37.129   0.8046   41.669   1.7664   33.331   1.4776   64.540   1.3685   57.724   1.2799 6.815594 1.873718 
1 1 1   15   25    2 o   59.726   1.0226   34.639   0.8301   42.501   2.0920   29.467   1.3763   65.177   1.6049   54.275   1.2679 10.90211 2.045265 
1 1 1   15   25    3 o  110.281   1.3002  121.641   2.0234  109.636   3.9291  134.388   4.1718  104.672   1.8769  115.890   1.7999 -11.21757 2.600419 
1 1 1   15   25    4 o   64.790   1.1058   41.865   0.9949   43.195   2.2579   40.818   1.7787   65.704   1.7182   63.877   1.3923 1.827644 2.211519 
1 1 1   15   25    5 o  117.469   1.3858  138.189   2.2899  136.529   4.8507  139.674   4.3377  116.795   2.0766  118.144   1.8358 -1.349106 2.771679 
1 1 1   15   25    6 o   68.825   1.1198   47.249   1.0866   50.882   2.3132   44.031   2.0490   71.311   1.6219   66.339   1.5444 4.972305 2.239567 
1 1 1   15   25    7 o  105.549   1.3502  109.914   1.9842  128.327   4.5834   95.859   3.4990  113.227   2.0240   97.871   1.7876 15.35634 2.700351 
1 1 1   15   25    8 o   56.584   1.1256   31.043   0.8683   38.950   2.1780   25.802   1.4438   62.386   1.7456   50.782   1.4216 11.60330 2.251260 
1 1 1   15   25    9 o  147.196   1.6299  216.445   3.3842  231.094   7.1639  203.329   6.4143  151.900   2.3581  142.493   2.2508 9.407028 3.259839 
1 1 1   15   25   10 o  124.747   1.5348  155.761   2.7060  159.882   5.5634  151.858   5.2685  126.350   2.2016  123.144   2.1392 3.206245 3.069685 
1 1 1   15   25   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   25   12 o   19.345   2.5416   3.9778   0.6523   2.9368   1.4500   4.8292   1.1858   16.750   4.3054   21.940   2.7024 -5.189438 5.083217 
1 1 1   15   25   13 o  103.489   1.3965  107.295   2.0426  106.583   3.9967  108.039   4.1779  103.141   1.9375  103.836   2.0118 -0.6944885 2.793042 
1 1 1   15   25   14 o   19.621   2.3835   4.1135   0.6075   3.0290   1.3763   4.9705   1.0875   16.985   4.0935   22.257   2.4430 -5.271681 4.767062 
1 1 1   15   25   15 o   79.556   1.3493   63.304   1.5148   69.175   3.1826   57.972   2.8907   83.067   1.9157   76.045   1.9007 7.022202 2.698596 
1 1 1   15   25   16 o   52.932   1.2502   28.023   0.9335   26.604   1.7725   29.602   1.9722   51.522   1.7202   54.341   1.8147 -2.819134 2.500399 
1 1 1   15   25   17 o   57.877   1.2237   33.287   0.9937   38.769   2.1995   28.769   1.8125   62.181   1.7687   53.572   1.6916 8.609894 2.447403 
1 1 1   15   25   18 o   74.694   1.2914   55.606   1.3503   60.392   3.0106   51.714   2.4484   77.574   1.9404   71.813   1.7047 5.760536 2.582880 
1 1 1   15   25   19 o   25.564   2.3261   6.6116   0.8363   6.6263   1.7818   6.5987   1.5759   25.572   3.4838   25.555   3.0834 0.1709747E-01 4.652297 
1 1 1   15   25   20 o   73.294   1.5287   54.108   1.5795   51.428   3.2440   56.651   3.0781   71.503   2.2685   75.086   2.0498 -3.583176 3.057356 
1 1 1   15   25   21 o   28.213   2.2460   8.0402   0.8913   8.5156   1.9261   7.6308   1.6589   28.968   3.3246   27.457   3.0209 1.511230 4.492040 
1 1 1   15   25   22 o   54.440   1.3303   29.710   1.0203   31.466   2.1811   28.167   1.9169   55.936   1.9496   52.943   1.8104 2.993076 2.660554 
1 1 1   15   25   23 o   35.388   1.7959   12.731   0.8902   11.757   1.8739   13.612   1.6957   34.057   2.7511   36.719   2.3091 -2.661907 3.591717 
1 1 1   15   25   24 o   46.208   1.8448   21.688   1.2027   19.959   2.4023   23.421   2.4084   44.335   2.7092   48.080   2.5046 -3.744610 3.689597 
1 1 1   15   25   25 o   55.709   1.5665   31.886   1.1945   35.260   2.1719   27.762   2.6542   59.138   1.8363   52.281   2.5384 6.857407 3.132975 
1 1 1   15   25   26 o   23.074   3.0569   5.7239   0.9515   5.3391   1.7265   6.1962   2.1197   22.302   4.0173   23.847   4.6088 -1.545250 6.113897 
1 1 1   15   25   27 o   17.962   3.5726   3.4418   0.9144   2.4883   1.5176   4.8875   2.3009   15.158   4.6024   20.765   5.4655 -5.606614 7.145237 
1 1 1   15   25   28 o   15.116   4.1585   1.7519   1.2995   2.6696   2.1043   0.2703   3.3976   15.875   5.4661   14.356   6.2686 1.518721 8.317075 
1 1 1   15   25   29 o   26.487   2.8820   7.4900   1.0776   8.1131   2.2579   6.9212   2.0613   27.528   4.1011   25.446   4.0503 2.081718 5.764081 
1 1 1   15   25   30 f   54.787   1.6416   30.801   1.2689   27.805   2.4852   33.927   2.5928   52.023   2.3886   57.551   2.2526 -5.527798 3.283239 
1 1 1   15   25   31 o   16.462   3.8288   3.0879   1.0131   2.6419   1.7879   3.6710   2.3378   15.311   5.0410   17.613   5.7643 -2.302164 7.657558 
1 1 1   15   25   32 o   26.315   3.1328   7.7908   1.1039   7.6186   1.9415   8.0179   2.5590   26.555   3.6557   26.074   5.0886 0.4802647 6.265575 
1 1 1   15   25   33 o   13.748   4.0081   1.1048   1.3774   2.7709   2.2641  -1.4838   3.5174   15.327   5.6300   12.170   5.7063 3.157271 8.016182 
1 1 1   15   25   34 o   18.297   3.8237   4.1439   1.2138   6.6324   2.3531   1.4930   2.5068   23.172   5.2051   13.423   5.6027 9.749724 7.647447 
1 1 1   15   25   35 o   28.962   3.0584   9.7983   1.1987   11.182   2.3316   8.3343   2.4668   31.729   3.6743   26.195   4.8903 5.533993 6.116855 
1 1 1   15   26    0 o   33.101   4.5476   11.001   3.0106   11.001   3.0106  ?   ?    33.101   4.5476  ?   ?       ?      ? 
1 1 1   15   26    1 o  100.273   1.1496   97.756   1.5825  123.285   3.8861   80.219   2.6696  111.000   1.7505   89.545   1.4906 21.45493 2.299158 
1 1 1   15   26    2 o   50.812   0.9880   24.976   0.6807   31.304   1.7326   20.880   1.1213   55.936   1.5487   45.688   1.2271 10.24806 1.975945 
1 1 1   15   26    3 o  126.872   1.3970  160.788   2.5020  170.957   5.2500  151.529   4.7800  130.696   2.0085  123.049   1.9423 7.646614 2.794045 
1 1 1   15   26    4 o   46.367   1.0831   21.291   0.7008   23.903   1.5944   19.243   1.2503   48.877   1.6310   43.857   1.4254 5.019638 2.166106 
1 1 1   15   26    5 o   74.129   1.1521   54.741   1.2023   59.695   2.5958   50.467   2.2395   77.237   1.6804   71.020   1.5767 6.217804 2.304283 
1 1 1   15   26    6 o   79.445   1.1775   63.095   1.3190   55.837   2.5405   70.932   2.7433   74.697   1.7006   84.194   1.6292 -9.496552 2.355008 
1 1 1   15   26    7 o  154.460   1.6306  238.927   3.5510  238.756   7.4342  239.084   6.7983  154.397   2.4075  154.523   2.1998 -0.1260529 3.261147 
1 1 1   15   26    8 f   94.464   1.2833   89.091   1.7087   94.261   3.6372   84.511   3.2225   97.039   1.8741   91.889   1.7535 5.150063 2.566528 
1 1 1   15   26    9 o  102.034   1.4158  104.327   2.0406   98.897   4.0919  109.729   4.0704   99.379   2.0587  104.688   1.9441 -5.308685 2.831567 
1 1 1   15   26   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   26   11 f   93.267   1.3703   87.031   1.8001   89.140   3.8246   85.156   3.4007   94.326   2.0274   92.209   1.8440 2.117310 2.740548 
1 1 1   15   26   12 o   68.451   1.2017   46.866   1.1619   44.734   2.2395   49.164   2.4146   66.836   1.6753   70.065   1.7231 -3.228264 2.403315 
1 1 1   15   26   13 o   52.177   1.3201   27.304   0.9221   27.138   2.2733   27.418   1.5514   52.024   2.1848   52.329   1.4823 -0.3051987 2.640208 
1 1 1   15   26   14 o   57.702   1.2976   33.538   1.0513   37.810   2.0890   29.209   2.1166   61.430   1.7003   53.975   1.9607 7.455132 2.595274 
1 1 1   15   26   15 o   42.239   1.3714   18.190   0.7960   15.391   1.7295   20.576   1.4746   39.161   2.2082   45.317   1.6269 -6.155922 2.742829 
1 1 1   15   26   16 o   37.622   1.6117   14.044   0.8481   17.105   1.9077   11.594   1.5268   41.266   2.3115   33.978   2.2467 7.288166 3.223426 
1 1 1   15   26   17 o   87.686   1.3534   77.020   1.6755   81.273   3.5082   73.132   3.2072   89.994   1.9491   85.378   1.8782 4.615395 2.706818 
1 1 1   15   26   18 o   21.972   2.5701   4.9830   0.7668   5.1057   1.4039   4.8353   1.6896   22.481   3.1225   21.463   4.0832 1.017447 5.140259 
1 1 1   15   26   19 o   46.463   1.5009   21.616   0.9828   23.765   2.1012   19.728   1.8463   48.620   2.1609   44.307   2.0835 4.312923 3.001740 
1 1 1   15   26   20 o   18.817   2.7209   3.7375   0.7182   5.5603   1.5022   2.0675   1.3763   23.429   3.2058   14.205   4.3972 9.224249 5.441712 
1 1 1   15   26   21 o   79.407   1.4298   63.070   1.5931   58.571   2.9184   68.478   3.5082   76.331   1.9117   82.484   2.1266 -6.152382 2.859545 
1 1 1   15   26   22 o   19.641   3.0748   4.1364   0.8354   3.3116   1.6435   4.9889   1.6988   17.569   4.6168   21.713   4.0624 -4.143755 6.149641 
1 1 1   15   26   23 o   29.852   2.1867   8.7910   0.8964   11.637   2.2026   6.8383   1.5114   33.767   3.2615   25.938   2.9136 7.828876 4.373376 
1 1 1   15   26   24 o   57.735   1.3890   33.446   1.1269   30.803   2.0767   36.581   2.4637   55.276   1.8784   60.193   2.0465 -4.916748 2.777914 
1 1 1   15   26   25 o   23.735   2.8628   5.9418   0.9299   7.4772   2.0152   4.6264   1.7265   26.831   3.7554   20.638   4.3219 6.193327 5.725501 
1 1 1   15   26   26 o   31.389   2.3384   10.386   0.9958   11.867   1.8155   8.5862   2.2057   34.094   2.6625   28.684   3.8448 5.410297 4.676718 
1 1 1   15   26   27 o   18.803   3.5671   3.9430   0.9786   4.9766   2.0705   3.0167   1.8555   21.064   4.9860   16.543   5.1026 4.521046 7.134222 
1 1 1   15   26   28 o   20.626   3.2918   4.8191   0.9395   3.9383   2.0029   5.5972   1.7695   18.587   5.1910   22.666   4.0494 -4.079025 6.583604 
1 1 1   15   26   29 o   48.540   1.7064   24.314   1.1470   22.782   2.5344   25.581   2.0951   46.983   2.6971   50.097   2.0911 -3.113632 3.412783 
1 1 1   15   26   30 o   31.560   2.6670   10.667   1.1615   10.282   2.6112   10.976   2.0920   30.781   4.2415   32.339   3.2345 -1.557798 5.334101 
1 1 1   15   26   31 o   22.553   3.5441   5.8604   1.0781   4.8937   1.8647   7.1854   2.5559   20.569   4.6426   24.537   5.3563 -3.967894 7.088291 
1 1 1   15   26   32 o   15.426   3.8026   2.3276   1.1382   3.6864   1.6650  -0.6083   3.5973   17.702   4.6448   13.151   6.0220 4.550127 7.605155 
1 1 1   15   26   33 o   15.498   3.9235   2.8321   1.0869   2.8109   2.0152   2.8570   2.3593   15.396   5.3446   15.599   5.7455 -0.2025766 7.846973 
1 1 1   15   26   34 o   15.796   3.9081   3.0498   1.1265   1.9999   2.5252   3.8953   2.0337   14.072   5.7175   17.520   5.3296 -3.448248 7.816246 
1 1 1   15   26   35 o   11.640   3.6918   0.0390   1.2835   0.9523   2.3685  -1.0414   2.8017   12.280   5.2962   11.001   5.1445 1.278618 7.383527 
1 1 1   15   27    0 o   84.487   2.1868   69.682   2.5520   90.489   6.1194   54.798   4.3776   95.018   3.2201   73.955   2.9596 21.06290 4.373633 
1 1 1   15   27    1 o   85.783   1.0224   72.399   1.2145   84.446   2.8662   63.541   2.1074   91.870   1.5599   79.697   1.3221 12.17246 2.044832 
1 1 1   15   27    2 o   83.655   1.4909   70.017   2.4945   70.017   2.4945  ?   ?    83.655   1.4909  ?   ?       ?      ? 
1 1 1   15   27    3 o   39.390   1.0041   15.287   0.5488   17.729   1.2841   13.465   0.9585   42.093   1.5253   36.687   1.3063 5.406887 2.008206 
1 1 1   15   27    4 o  111.943   1.3213  125.436   2.0906  124.717   4.2578  126.130   4.1073  111.626   1.9072  112.260   1.8293 -0.6347198 2.642696 
1 1 1   15   27    5 o  142.688   1.5643  203.420   3.1340  210.220   6.8014  197.609   5.8122  144.883   2.3472  140.493   2.0685 4.389648 3.128596 
1 1 1   15   27    6 o  148.995   1.7298  222.466   3.6366  219.903   7.5387  224.855   7.0257  148.155   2.5442  149.834   2.3445 -1.679688 3.459693 
1 1 1   15   27    7 o   87.825   1.2973   77.319   1.6070   74.361   3.3055   80.118   3.1273   86.184   1.9177   89.467   1.7477 -3.282478 2.594629 
1 1 1   15   27    8 o   97.521   1.8853   0.0000   0.0000  ?   ?    95.220   3.6772  ?   ?    97.521   1.8853      ?      ? 
1 1 1   15   27    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   27   10 o  118.881   1.4501  141.378   2.4344  151.410   5.0749  132.130   4.6787  122.926   2.0642  114.836   2.0371 8.089844 2.900140 
1 1 1   15   27   11 o   22.723   2.0933   5.0341   0.6515   7.2530   1.5729   3.4652   1.1121   26.873   2.9265   18.573   2.9938 8.300003 4.186601 
1 1 1   15   27   12 o   46.464   1.3585   21.682   0.8900   20.079   1.8002   23.249   1.7603   44.758   2.0110   48.171   1.8271 -3.413715 2.717080 
1 1 1   15   27   13 o  112.200   1.5099  125.971   2.3894  133.792   5.0627  118.981   4.5251  115.481   2.1920  108.920   2.0772 6.560997 3.019892 
1 1 1   15   27   14 o   63.204   1.3443   40.493   1.1807   35.101   2.4975   45.327   2.2395   59.150   2.1112   67.258   1.6649 -8.107784 2.688647 
1 1 1   15   27   15 f  105.052   1.4249  110.568   2.1142  117.332   4.3991  104.310   4.0704  108.137   2.0340  101.966   1.9960 6.170914 2.849761 
1 1 1   15   27   16 o   98.396   1.4291   97.189   1.9838   97.471   3.8185   96.885   4.1288   98.560   1.9371   98.233   2.1015 0.3266144 2.858129 
1 1 1   15   27   17 o  110.124   1.5675  121.909   2.4388  123.064   4.7739  120.702   4.9859  110.672   2.1568  109.576   2.2751 1.096550 3.134904 
1 1 1   15   27   18 o   17.513   3.0216   3.2544   0.7389   3.3300   1.3793   3.1672   1.5913   17.746   3.9843   17.280   4.5438 0.4654655 6.043233 
1 1 1   15   27   19 o   27.727   2.0469   7.7701   0.8015   7.5540   1.6343   7.9780   1.5729   27.339   2.9890   28.114   2.7973 -0.7751083 4.093727 
1 1 1   15   27   20 o   73.863   1.3524   54.934   1.4088   57.981   2.7679   51.775   2.8692   75.970   1.8217   71.755   1.9993 4.214149 2.704784 
1 1 1   15   27   21 o   41.233   1.8387   17.049   1.0647   19.495   2.3439   15.013   1.9507   43.911   2.6690   38.555   2.5298 5.355522 3.677375 
1 1 1   15   27   22 o   16.153   3.5025   2.6074   0.9488   4.0765   1.8586   1.0752   1.9384   19.406   4.8074   12.901   5.0950 6.504832 7.005025 
1 1 1   15   27   23 o   16.364   3.2064   2.7501   0.8310   1.1459   1.5667   4.5619   1.7695   12.172   4.6361   20.555   4.4307 -8.382474 6.412817 
1 1 1   15   27   24 o   23.210   2.5508   5.7455   0.7918   4.4390   1.6343   6.9734   1.5360   20.294   4.1697   26.126   2.9396 -5.832241 5.101671 
1 1 1   15   27   25 o   34.185   2.2041   12.262   1.0216   10.184   2.2733   13.959   1.8555   31.335   3.6273   37.035   2.5050 -5.700058 4.408244 
1 1 1   15   27   26 o   18.497   3.3955   3.8021   0.8910   3.8646   1.6251   3.7263   1.9722   18.741   4.4052   18.253   5.1684 0.4879036 6.791028 
1 1 1   15   27   27 f   45.175   1.8709   20.917   1.1949   20.192   2.3685   21.655   2.4115   44.375   2.6687   45.974   2.6227 -1.598175 3.741751 
1 1 1   15   27   28 o   20.732   3.4207   4.7913   0.9666   5.8091   2.2702   4.0366   1.6835   22.507   5.1521   18.958   4.5013 3.549368 6.841455 
1 1 1   15   27   29 o   15.363   3.7630   2.4983   0.9770   1.7449   1.6865   3.5359   2.3224   13.290   4.8614   17.435   5.7453 -4.145415 7.526040 
1 1 1   15   27   30 o   19.313   3.8983   4.3695   1.2226   2.0705   2.4515   6.6570   2.4392   14.785   5.7578   23.840   5.2569 -9.055202 7.796653 
1 1 1   15   27   31 o   15.406   3.9640   2.4919   1.1685   3.9629   2.4115   1.1090   2.2671   17.950   5.8545   12.862   5.3458 5.088269 7.927958 
1 1 1   15   27   32 o   9.3803   3.1017  -1.2298   0.9660  -1.8524   1.6620  -0.3656   2.3071   7.8285   3.7480   10.932   4.9431 -3.103744 6.203329 
1 1 1   15   27   33 o   30.569   2.4825   9.9944   1.0420   8.8289   1.7787   11.643   2.5160   28.736   3.0949   32.402   3.8824 -3.666920 4.965008 
1 1 1   15   27   34 o   18.109   3.7061   4.2028   1.0484   5.0903   1.8371   3.0228   2.4422   20.596   4.5798   15.623   5.8282 4.973122 7.412297 
1 1 1   15   28    0 o  227.967   3.3135  521.948   10.670  493.025   20.592  553.055   22.146  221.430   4.6497  234.503   4.7219 -13.07317 6.626912 
1 1 1   15   28    1 o   31.375   2.5058   9.9545   0.4532   9.7659   3.0781   9.9871   0.5315   31.151   4.9406   31.599   0.8409 -0.4480972 5.011685 
1 1 1   15   28    2 o   98.256   1.1640   96.648   1.6165   94.206   3.2594   99.050   3.2072   97.023   1.6797   99.489   1.6118 -2.466423 2.327947 
1 1 1   15   28    3 o  176.340   1.8306  310.745   4.5490  327.982   9.6983  295.517   8.5678  180.922   2.6802  171.757   2.4942 9.164444 3.661222 
1 1 1   15   28    4 o   57.973   1.1065   32.761   0.8726   39.279   2.1842   28.425   1.4531   62.645   1.7433   53.301   1.3631 9.344051 2.212935 
1 1 1   15   28    5 o  141.989   1.6255  201.332   3.2437  211.188   7.0318  192.894   6.0211  145.192   2.4216  138.786   2.1692 6.406219 3.251063 
1 1 1   15   28    6 o   75.072   1.3556   56.094   1.4093   59.231   3.2502   53.692   2.4883   76.904   2.1131   73.239   1.6988 3.664459 2.711297 
1 1 1   15   28    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   28    8 o   20.916   2.2436   4.3067   0.6081   7.4619   1.5268   2.2180   1.0107   27.269   2.7995   14.562   3.5069 12.70698 4.487239 
1 1 1   15   28    9 o   78.466   1.2416   61.614   1.3665   62.300   2.9614   61.025   2.5375   78.863   1.8776   78.069   1.6252 0.7943192 2.483222 
1 1 1   15   28   10 o   65.658   1.1917   43.051   1.0987   44.949   2.3900   41.435   2.0337   66.989   1.7839   64.328   1.5807 2.660522 2.383462 
1 1 1   15   28   11 o   72.326   1.2566   51.990   1.2680   56.832   2.8723   48.163   2.2702   75.307   1.9071   69.345   1.6369 5.961716 2.513243 
1 1 1   15   28   12 o   29.773   1.6472   8.8665   0.6911   9.9901   1.4684   7.8674   1.3056   31.549   2.3272   27.997   2.3317 3.551929 3.294354 
1 1 1   15   28   13 f   21.635   2.3629   5.0453   0.6559   3.3270   1.4193   6.5219   1.2196   17.785   4.0753   25.485   2.3928 -7.699944 4.725858 
1 1 1   15   28   14 o  102.195   1.4707  104.879   2.1232  108.429   4.1963  101.244   4.2977  103.957   2.0183  100.433   2.1396 3.524109 2.941332 
1 1 1   15   28   15 o   63.468   1.3460   40.530   1.2028   37.610   2.4637   43.315   2.3501   61.216   2.0123   65.720   1.7880 -4.503891 2.691900 
1 1 1   15   28   16 o  100.674   1.4785  101.791   2.0935  101.898   4.4575  101.695   3.9475  100.698   2.2133  100.650   1.9610 0.4740143E-01 2.957054 
1 1 1   15   28   17 o   98.522   1.4131   97.667   1.9561   94.900   4.1441  100.141   3.7048   97.168   2.1325   99.877   1.8547 -2.709053 2.826177 
1 1 1   15   28   18 o   32.074   1.9283   10.705   0.8352   7.3421   1.7080   13.922   1.6343   26.939   3.1701   37.208   2.1961 -10.26907 3.856534 
1 1 1   15   28   19 o   15.179   3.1246   1.5265   0.9609   4.7954   1.8739  -1.9139   1.9722   21.213   4.5484   9.1448   4.2853 12.06790 6.249135 
1 1 1   15   28   20 o   35.845   2.0240   13.004   1.0259   13.253   2.0767   12.761   2.0275   36.182   2.8697   35.507   2.8551 0.6751137 4.048089 
1 1 1   15   28   21 o   95.295   1.6048   91.542   2.1586   88.996   4.1380   94.320   4.5128   93.936   2.2026   96.654   2.3345 -2.718208 3.209526 
1 1 1   15   28   22 o   12.607   3.5213   0.6147   1.0078   2.0797   1.9446  -0.9615   2.0920   14.808   5.2392   10.407   4.7062 4.400960 7.042578 
1 1 1   15   28   23 f   39.976   1.8087   16.299   0.9976   16.831   1.7910   15.630   2.2518   40.796   2.1951   39.156   2.8754 1.639309 3.617447 
1 1 1   15   28   24 o   27.808   2.7543   8.2620   1.0316   6.7369   2.1412   9.6799   1.9907   24.951   4.4509   30.665   3.2458 -5.714602 5.508687 
1 1 1   15   28   25 o   21.415   2.8231   5.0011   0.8105   3.9997   1.7818   5.8368   1.4868   19.016   4.7046   23.813   3.1219 -4.796965 5.646157 
1 1 1   15   28   26 o   41.893   2.0845   18.053   1.2245   17.879   2.2733   18.257   2.6542   41.763   2.7217   42.024   3.1580 -0.2612190 4.168951 
1 1 1   15   28   27 o   21.306   3.2798   4.9954   0.9476   4.1226   1.6773   6.1286   2.1780   19.238   4.4453   23.374   4.8237 -4.136627 6.559640 
1 1 1   15   28   28 o   14.430   3.5255   2.1616   0.8843   2.8723   1.8555   1.5145   1.6896   15.997   5.1295   12.864   4.8380 3.132968 7.051088 
1 1 1   15   28   29 o   16.050   3.6605   2.8644   0.9857   3.6465   1.7142   1.8063   2.3194   17.845   4.7269   14.255   5.5904 3.590027 7.320957 
1 1 1   15   28   30 o   42.893   1.9026   19.093   1.1491   18.146   2.1535   20.177   2.4637   41.827   2.5743   43.960   2.8023 -2.132507 3.805202 
1 1 1   15   28   31 o   15.237   3.7993   2.5235   1.0857   1.1704   2.3132   3.7202   2.0459   12.972   5.3962   17.503   5.3499 -4.531287 7.598684 
1 1 1   15   28   32 o   13.081   3.7186   1.4370   1.0783   0.6328   2.3316   2.1289   2.0060   12.142   5.2460   14.020   5.2718 -1.878473 7.437276 
1 1 1   15   28   33 o   13.488   3.3399   1.3933   0.8779  -0.6789   1.4807   4.4114   2.1565   8.4154   3.8576   18.562   5.4533 -10.14620 6.679801 
1 1 1   15   28   34 f   14.354   3.7914   1.5778   1.2511   3.6035   1.8155  -2.9123   4.0243   16.919   5.0135   11.788   5.6889 5.131556 7.582822 
1 1 1   15   29    0 o   30.857   3.9747   9.8144   1.6879   8.1039   3.2993   11.606   3.4560   27.776   6.1047   33.938   5.0917 -6.161446 7.949371 
1 1 1   15   29    1 o   59.540   2.1578   35.118   1.7369   38.062   4.3039   33.125   2.9123   61.581   3.4945   57.499   2.5324 4.082176 4.315609 
1 1 1   15   29    2 o   99.314   1.1667   97.857   1.6233  110.435   3.6250   87.656   2.9399  105.040   1.7255   93.589   1.5706 11.45047 2.333311 
1 1 1   15   29    3 o   64.239   1.2218   40.134   1.0725   49.656   2.6665   33.727   1.7940   70.426   1.8931   58.053   1.5452 12.37289 2.443675 
1 1 1   15   29    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   29    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   29    6 o   78.798   1.2656   61.863   1.4036   70.739   3.0228   54.169   2.6204   84.047   1.7983   73.548   1.7814 10.49877 2.531275 
1 1 1   15   29    7 o   31.864   1.3294   10.133   0.5950   10.718   1.2964   9.6369   1.0998   32.708   1.9817   31.020   1.7727 1.688026 2.658888 
1 1 1   15   29    8 o   49.264   1.1156   24.272   0.7756   25.040   1.6251   23.571   1.4838   50.006   1.6249   48.522   1.5290 1.484699 2.231147 
1 1 1   15   29    9 o   53.531   1.1634   28.665   0.8799   30.333   1.8217   27.107   1.7019   55.034   1.6551   52.027   1.6356 3.007488 2.326875 
1 1 1   15   29   10 o   69.919   1.2170   48.949   1.2025   50.289   2.4730   47.680   2.3409   70.848   1.7453   68.990   1.6965 1.858078 2.433961 
1 1 1   15   29   11 o   56.343   1.1372   31.424   0.8965   37.672   2.0183   26.431   1.6128   61.319   1.6457   51.367   1.5699 9.952103 2.274403 
1 1 1   15   29   12 o   39.958   1.3287   16.023   0.7496   14.878   1.4930   17.179   1.5053   38.518   1.9380   41.397   1.8181 -2.878361 2.657337 
1 1 1   15   29   13 o   90.133   1.4088   81.507   1.7952   81.359   3.6403   81.651   3.5420   90.048   2.0213   90.218   1.9630 -0.1699371 2.817658 
1 1 1   15   29   14 o   29.958   1.6013   8.7899   0.6630   11.652   1.5790   6.7185   1.1428   34.053   2.3185   25.863   2.2093 8.189587 3.202544 
1 1 1   15   29   15 o  109.085   1.4095  119.007   2.1666  133.558   4.6203  106.159   4.0796  115.338   2.0029  102.832   1.9836 12.50502 2.818959 
1 1 1   15   29   16 o   65.030   1.3332   41.740   1.2074   51.465   2.7894   34.317   2.1289   71.587   1.9482   58.473   1.8204 13.11475 2.666368 
1 1 1   15   29   17 o   16.816   3.4009   2.9561   0.8693   2.1535   1.7541   3.7448   1.7234   14.876   4.9931   18.756   4.6188 -3.880183 6.801783 
1 1 1   15   29   18 o   21.767   2.9994   5.0921   0.9002   2.7249   1.7541   7.5878   1.8493   16.193   4.9545   27.341   3.3820 -11.14824 5.998757 
1 1 1   15   29   19 o   46.370   1.5987   21.652   1.0474   21.264   2.0337   22.063   2.1596   45.949   2.2129   46.790   2.3078 -0.8404655 3.197342 
1 1 1   15   29   20 o   51.570   1.5502   26.981   1.1197   22.853   2.2487   31.076   2.2303   47.582   2.3630   55.559   2.0071 -7.976700 3.100367 
1 1 1   15   29   21 o   39.342   1.8513   15.631   1.0211   16.361   2.2395   15.019   1.8770   40.149   2.7890   38.534   2.4355 1.614601 3.702699 
1 1 1   15   29   22 o   54.679   1.5439   30.354   1.1816   32.041   2.2303   28.453   2.5129   56.354   1.9788   53.003   2.3705 3.350842 3.087876 
1 1 1   15   29   23 o   30.958   2.5036   9.9036   1.0937   9.8734   2.2702   9.9318   2.1105   30.874   3.6766   31.043   3.3993 -0.1691780 5.007248 
1 1 1   15   29   24 o   10.370   3.4496  -2.1123   1.2295  -1.5636   2.0183  -2.9676   3.1457   9.4805   4.4074   11.259   5.3078 -1.778345 6.899130 
1 1 1   15   29   25 o   26.848   2.7697   7.8359   0.9644   8.8351   1.7080   6.5403   2.2149   29.323   2.9125   24.373   4.7120 4.950298 5.539462 
1 1 1   15   29   26 o   19.165   3.1818   4.0802   0.8479   4.2179   1.7480   3.9506   1.6466   19.461   4.5650   18.869   4.4336 0.5920181 6.363628 
1 1 1   15   29   27 o   26.851   2.6072   7.6408   0.9376   7.7291   1.5913   7.5141   2.2825   27.315   2.9128   26.387   4.3250 0.9280071 5.214430 
1 1 1   15   29   28 o   10.239   3.4065  -2.0541   1.2273  -0.7035   1.9323  -4.4052   3.3638   9.9343   4.5061   10.543   5.1099 -0.6083784 6.812933 
1 1 1   15   29   29 o   37.375   2.4779   15.238   1.2392   17.897   2.2518   11.984   2.7556   41.543   2.7101   33.207   4.1491 8.336349 4.955787 
1 1 1   15   29   30 o   24.607   3.2535   6.9903   1.0727   7.6339   1.9323   6.1870   2.4115   26.603   3.6317   22.611   5.3993 3.992521 6.507046 
1 1 1   15   29   31 o   11.882   3.8464  -0.3830   1.3528  -0.2427   2.1627  -0.6175   3.6127   10.764   4.8302   13.001   5.9873 -2.237535 7.692757 
1 1 1   15   29   32 o   37.676   2.5685   15.613   1.3522   13.360   2.7433   17.802   2.6665   34.679   3.9552   40.672   3.2780 -5.992874 5.137045 
1 1 1   15   29   33 o   11.458   3.8089  -0.9760   1.3911  -1.5114   2.1842  -0.0369   3.8308   9.4530   4.4466   13.462   6.1852 -4.009219 7.617706 
1 1 1   15   30    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   30    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   30    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   30    3 o   31.072   2.2659   8.0372   0.6595   13.446   3.0874   6.5679   0.8387   36.530   4.2258   25.613   1.6371 10.91664 4.531837 
1 1 1   15   30    4 o   66.557   1.0848   44.326   1.0143   44.633   2.1780   44.059   1.8985   66.768   1.6311   66.346   1.4308 0.4218292 2.169664 
1 1 1   15   30    5 o   71.768   1.1211   51.082   1.1281   59.422   2.5098   44.274   2.0490   77.036   1.6290   66.501   1.5406 10.53581 2.242112 
1 1 1   15   30    6 o   33.619   1.2757   11.404   0.5745   10.878   1.3947   11.772   0.9769   32.944   2.1167   34.293   1.4244 -1.348171 2.551334 
1 1 1   15   30    7 o  106.943   1.4189  114.433   2.1394  118.647   4.5251  110.653   4.0581  108.800   2.0795  105.087   1.9308 3.712181 2.837702 
1 1 1   15   30    8 o   97.497   1.3431   95.092   1.8484  100.212   3.8769   90.427   3.5328   99.996   1.9385   94.997   1.8594 4.998665 2.686121 
1 1 1   15   30    9 o   56.789   1.1305   32.329   0.9069   33.519   1.7940   31.113   1.8340   57.849   1.5506   55.729   1.6454 2.119926 2.260957 
1 1 1   15   30   10 o   40.708   1.2968   16.338   0.7353   19.897   1.6988   13.621   1.2964   44.549   1.9067   36.866   1.7582 7.682377 2.593609 
1 1 1   15   30   11 o   25.602   1.8946   6.5662   0.6606   9.5877   1.4868   4.1503   1.1889   30.897   2.4061   20.307   2.9272 10.58995 3.789237 
1 1 1   15   30   12 o   26.444   1.8653   7.1138   0.6850   8.6968   1.3763   5.5450   1.3640   29.423   2.3387   23.465   2.9064 5.958204 3.730539 
1 1 1   15   30   13 o   75.185   1.3757   56.535   1.4525   59.422   3.1642   54.086   2.6849   76.938   2.0563   73.431   1.8282 3.506248 2.751489 
1 1 1   15   30   14 o   59.053   1.3238   34.885   1.1006   37.018   2.3654   33.030   2.0582   60.727   1.9476   57.380   1.7935 3.347404 2.647615 
1 1 1   15   30   15 o   31.949   1.8487   10.373   0.8173   11.102   1.4991   9.4986   1.7971   33.226   2.2560   30.673   2.9295 2.552465 3.697459 
1 1 1   15   30   16 o   88.904   1.3818   79.388   1.7371   79.073   3.5051   79.697   3.4437   88.725   1.9753   89.082   1.9329 -0.3576050 2.763658 
1 1 1   15   30   17 o   47.726   1.5263   22.770   1.0241   25.593   2.2364   20.386   1.8893   50.429   2.2174   45.023   2.0981 5.406670 3.052687 
1 1 1   15   30   18 o   63.807   1.4298   41.012   1.2829   39.930   2.7064   41.988   2.4392   62.981   2.1486   64.633   1.8869 -1.651646 2.859554 
1 1 1   15   30   19 o   49.599   1.7449   24.848   1.2229   24.625   2.4975   25.061   2.3962   49.369   2.5295   49.829   2.4044 -0.4599609 3.489865 
1 1 1   15   30   20 o   31.484   2.2704   10.089   1.0091   11.013   2.1012   9.2344   1.9415   32.872   3.1961   30.095   3.2256 2.776579 4.540887 
1 1 1   15   30   21 o   44.842   1.6015   20.288   1.0133   21.633   2.1381   19.077   1.9261   46.241   2.3119   43.444   2.2168 2.797199 3.203009 
1 1 1   15   30   22 o   23.461   2.9305   5.8321   0.9443   5.9965   1.7940   5.6494   1.9937   24.076   3.7258   22.846   4.5243 1.229807 5.860923 
1 1 1   15   30   23 o   35.623   2.3236   13.163   1.1581   15.148   2.2979   11.145   2.3347   38.440   2.9889   32.805   3.5585 5.635231 4.647164 
1 1 1   15   30   24 o   19.079   2.8196   3.9706   0.9200  -0.3840   1.9538   7.8459   1.7388   10.571   4.6766   27.587   3.1514 -17.01657 5.639268 
1 1 1   15   30   25 o   18.667   3.2434   3.9020   0.8595   4.6510   1.6527   3.0904   1.7910   20.643   4.1492   16.691   4.9863 3.951332 6.486813 
1 1 1   15   30   26 o   16.072   3.1708   2.7543   0.8591   4.6295   1.6435   0.7004   1.8002   20.510   4.1516   11.633   4.7937 8.876958 6.341534 
1 1 1   15   30   27 o   40.158   2.0012   16.931   1.0833   18.152   1.8954   15.302   2.5283   42.129   2.2495   38.188   3.3103 3.941380 4.002328 
1 1 1   15   30   28 o   28.405   2.4901   8.5440   0.9941   7.2284   1.9200   9.9563   2.0613   26.063   3.6834   30.748   3.3520 -4.684771 4.980282 
1 1 1   15   30   29 o   15.258   3.7314   2.2383   1.0450   0.3840   1.8371   4.6848   2.4238   11.002   4.7024   19.514   5.7949 -8.512396 7.462792 
1 1 1   15   30   30 o   18.005   3.7139   3.9591   1.0610   4.9551   1.8125   2.5528   2.5590   20.666   4.5100   15.344   5.9018 5.321394 7.427752 
1 1 1   15   30   31 o   9.8736   3.0603   0.0900   0.7832  -0.0799   1.3332   0.3318   1.8985   8.8473   3.8944   10.900   4.7219 -2.052711 6.120685 
1 1 1   15   30   32 o   14.129   4.1266   1.5736   1.3988   2.7279   2.2211  -0.3901   3.7786   15.083   5.5716   13.176   6.0888 1.906733 8.253295 
1 1 1   15   30   33 o   15.989   4.1871   3.2598   1.2634   2.4945   2.3962   4.1134   2.6726   14.606   5.6916   17.373   6.1426 -2.766840 8.374125 
1 1 1   15   31    0 o   59.440   2.1571   35.507   1.8115   34.339   3.6649   36.649   3.5819   58.465   3.1343   60.414   2.9645 -1.949181 4.314141 
1 1 1   15   31    1 o   47.764   2.4159   22.823   1.6235   20.837   3.0106   25.147   3.5236   45.529   3.3062   49.999   3.5236 -4.469913 4.831838 
1 1 1   15   31    2 o   67.016   2.1909   45.412   2.0575   51.081   4.0397   39.527   4.1933   71.332   2.8316   62.700   3.3439 8.631733 4.381773 
1 1 1   15   31    3 o   88.743   1.1114   77.264   1.3654   93.545   3.2410   65.412   2.3593   96.651   1.6766   80.835   1.4593 15.81618 2.222784 
1 1 1   15   31    4 o   12.861   2.1661   1.6620   0.3710   2.1535   0.9585   1.3517   0.6052   14.346   3.3901   11.377   2.6972 2.968804 4.332220 
1 1 1   15   31    5 o   49.110   1.1050   23.781   0.7483   27.061   1.7818   21.406   1.2902   51.979   1.7139   46.242   1.3951 5.737129 2.209939 
1 1 1   15   31    6 o  122.529   1.4628  150.574   2.5313  148.288   5.1917  152.749   4.9398  121.612   2.1345  123.447   2.0008 -1.835419 2.925623 
1 1 1   15   31    7 o   84.305   1.2149   71.240   1.4451   70.410   2.9952   72.014   2.7924   83.824   1.7866   84.786   1.6468 -0.9623566 2.429761 
1 1 1   15   31    8 o   64.926   1.1845   42.247   1.0833   42.040   2.2794   42.433   2.0644   64.768   1.7597   65.084   1.5859 -0.3154373 2.368901 
1 1 1   15   31    9 f   77.786   1.1968   60.638   1.3162   61.133   2.6081   60.134   2.6573   78.108   1.6696   77.464   1.7152 0.6447906 2.393589 
1 1 1   15   31   10 o   61.643   1.2249   37.632   1.0491   42.403   2.4299   34.007   1.8463   65.028   1.8684   58.258   1.5846 6.770260 2.449827 
1 1 1   15   31   11 o   62.264   1.3308   38.204   1.1513   45.969   2.6911   32.397   2.0122   67.686   1.9879   56.842   1.7700 10.84360 2.661690 
1 1 1   15   31   12 o   65.681   1.1762   43.240   1.0906   42.947   2.1043   43.555   2.2641   65.455   1.6074   65.906   1.7176 -0.4507523 2.352481 
1 1 1   15   31   13 o   65.655   1.3946   43.277   1.2948   43.063   2.5958   43.490   2.5835   65.492   1.9818   65.819   1.9626 -0.3264236 2.789160 
1 1 1   15   31   14 o   12.142   3.1727   1.1821   0.7260   0.9185   1.5329   1.4193   1.3793   11.750   4.5578   12.534   4.4148 -0.7842751 6.345361 
1 1 1   15   31   15 o   30.672   1.6421   9.4358   0.7070   9.8949   1.5421   9.0470   1.3056   31.348   2.4598   29.997   2.1762 1.350647 3.284255 
1 1 1   15   31   16 o   75.452   1.4593   57.184   1.5558   54.678   3.0106   59.864   3.2195   73.748   2.0411   77.157   2.0863 -3.408638 2.918698 
1 1 1   15   31   17 o   28.977   2.2591   8.5213   0.9244   7.8582   1.8186   9.2068   1.8801   27.821   3.2684   30.134   3.1195 -2.312992 4.518188 
1 1 1   15   31   18 o   16.537   3.0810   2.8357   0.8357   4.7278   1.5667   0.6728   1.7910   21.188   3.8384   11.886   4.8204 9.301435 6.161926 
1 1 1   15   31   19 o   28.333   2.1742   8.0928   0.8575   6.0948   1.5575   10.540   1.9077   24.460   3.1838   32.206   2.9618 -7.745758 4.348375 
1 1 1   15   31   20 o   40.461   1.8293   16.588   1.0345   20.653   2.2026   12.988   1.9507   45.163   2.4385   35.760   2.7275 9.403313 3.658661 
1 1 1   15   31   21 o   47.309   1.7859   22.635   1.1780   21.845   2.1258   23.618   2.6419   46.449   2.2883   48.168   2.7424 -1.718319 3.571727 
1 1 1   15   31   22 o   55.436   1.5346   31.219   1.1886   32.133   2.2057   30.152   2.5774   56.386   1.9559   54.486   2.3652 1.899151 3.069147 
1 1 1   15   31   23 o   29.514   2.3475   8.9658   0.9631   9.3051   2.1780   8.6968   1.7265   29.918   3.6400   29.111   2.9653 0.8074455 4.694993 
1 1 1   15   31   24 o   15.087   3.7229   2.2866   0.9649   1.7725   1.7172   2.9460   2.2026   13.612   4.9126   16.562   5.5952 -2.949533 7.445782 
1 1 1   15   31   25 o   18.576   3.6039   3.6012   1.2101   5.9812   1.8739  -0.7373   3.4161   23.771   3.9416   13.382   6.0346 10.38938 7.207856 
1 1 1   15   31   26 o   29.489   2.6488   9.2163   1.1026   9.0409   2.1197   9.4065   2.2979   29.251   3.6232   29.727   3.8649 -0.4759369 5.297638 
1 1 1   15   31   27 o   18.559   4.0036   4.0135   1.1977   2.4945   2.3531   5.5880   2.4392   15.457   5.7299   21.662   5.5931 -6.204686 8.007179 
1 1 1   15   31   28 o   14.865   3.5049   2.2885   0.8965   3.8400   2.0091   1.0383   1.6189   18.044   5.2515   11.686   4.6432 6.358512 7.009876 
1 1 1   15   31   29 o   15.327   3.6041   1.5347   1.1787  -2.1934   2.2395   5.6771   2.4883   9.2379   4.4054   21.417   5.7052 -12.17891 7.208119 
1 1 1   15   31   30 o   16.227   3.8763   3.1991   1.0804   3.7386   1.9261   2.5098   2.4607   17.451   5.1623   15.004   5.7839 2.446943 7.752613 
1 1 1   15   31   31 o   18.606   3.5498   4.2014   0.9727   3.0321   1.8371   5.5173   2.0675   15.831   5.1067   21.380   4.9321 -5.548454 7.099563 
1 1 1   15   31   32 o   12.905   3.8836   0.9969   1.1393   1.6865   1.5821  -0.7772   4.0704   12.585   4.6917   13.226   6.1902 -0.6406879 7.767289 
1 1 1   15   32    0 o   34.556   3.0839   12.186   1.4837   14.543   2.9553   9.8089   2.9798   37.983   3.8903   31.130   4.7861 6.852421 6.167752 
1 1 1   15   32    1 o   20.595   4.3148   4.1846   1.4531   6.5741   2.9092   1.8002   2.9030   24.915   5.9182   16.275   6.2806 8.639748 8.629635 
1 1 1   15   32    2 o   86.492   2.2025   74.696   2.6773   85.054   5.8583   65.977   4.9306   91.966   3.1850   81.018   3.0429 10.94781 4.404944 
1 1 1   15   32    3 o   17.836   3.7608   2.8375   1.2143   5.4098   2.1903  -0.3625   2.7249   22.661   4.9686   13.011   5.6470 9.649934 7.521658 
1 1 1   15   32    4 o   61.029   1.0531   37.323   0.9046   36.821   1.9077   37.776   1.7203   60.634   1.5731   61.425   1.4003 -0.7913895 2.106119 
1 1 1   15   32    5 o   79.223   1.2040   62.466   1.3197   66.340   3.0566   59.523   2.3224   81.353   1.8786   77.093   1.5063 4.260574 2.407910 
1 1 1   15   32    6 o   46.700   1.1883   21.838   0.7771   22.032   1.6957   21.673   1.4346   46.885   1.8084   46.515   1.5421 0.3694191 2.376645 
1 1 1   15   32    7 o   69.274   1.1527   47.144   1.1079   57.628   2.6081   39.401   1.9261   75.832   1.7197   62.717   1.5356 13.11467 2.305495 
1 1 1   15   32    8 o   61.094   1.1806   37.267   1.0104   39.107   2.2272   35.740   1.8493   62.460   1.7829   59.728   1.5481 2.731483 2.361251 
1 1 1   15   32    9 f   42.867   1.3481   18.359   0.7924   18.936   1.8678   17.934   1.3763   43.432   2.1502   42.302   1.6267 1.129478 2.696219 
1 1 1   15   32   10 o   49.930   1.2713   25.045   0.8955   23.129   1.7971   26.948   1.7848   48.018   1.8713   51.843   1.7214 -3.824802 2.542626 
1 1 1   15   32   11 o   78.849   1.4045   61.802   1.5503   70.389   3.4806   54.906   2.7955   83.726   2.0786   73.973   1.8896 9.753105 2.809057 
1 1 1   15   32   12 o   44.446   1.3104   19.792   0.8200   20.429   1.7510   19.231   1.5421   45.110   1.9409   43.782   1.7612 1.327602 2.620814 
1 1 1   15   32   13 o   62.796   1.3349   39.408   1.1800   43.263   2.5498   36.087   2.1965   65.634   1.9424   59.958   1.8317 5.676014 2.669816 
1 1 1   15   32   14 o   34.745   1.7769   12.121   0.8704   13.541   1.8463   10.853   1.6466   36.665   2.5178   32.826   2.5081 3.839237 3.553812 
1 1 1   15   32   15 o   55.057   1.5210   30.788   1.1652   34.078   2.2057   27.104   2.4699   58.241   1.8936   51.872   2.3807 6.369141 3.041964 
1 1 1   15   32   16 o   79.200   1.5232   63.046   1.7003   61.163   3.2195   65.154   3.6035   77.970   2.0645   80.431   2.2401 -2.460251 3.046370 
1 1 1   15   32   17 o   37.786   1.9157   14.455   1.0216   14.011   2.0951   14.878   1.9937   37.202   2.8159   38.369   2.5981 -1.167809 3.831331 
1 1 1   15   32   18 o   68.608   1.4790   47.309   1.4312   52.123   3.0259   42.990   2.7156   71.906   2.1041   65.310   2.0791 6.596794 2.957966 
1 1 1   15   32   19 o   36.299   1.8580   13.366   0.9455   13.406   1.7603   13.320   2.0429   36.397   2.4182   36.202   2.8215 0.1944885 3.715951 
1 1 1   15   32   20 o   16.116   3.6376   2.7274   0.9296   2.8201   1.6712   2.6112   2.0951   16.206   4.8116   16.026   5.4569 0.1806927 7.275250 
1 1 1   15   32   21 o   46.845   1.7739   22.323   1.1748   22.370   2.3194   22.275   2.3808   46.906   2.4723   46.783   2.5445 0.1227684 3.547813 
1 1 1   15   32   22 o   12.987   3.4246   0.5848   0.9862  -1.7265   1.8586   3.1979   2.1012   8.8310   4.1421   17.144   5.4547 -8.313067 6.849205 
1 1 1   15   32   23 o   14.819   4.0677   1.6365   1.2632   2.6204   2.1811   0.2826   3.0013   15.908   5.5565   13.729   5.9422 2.179049 8.135425 
1 1 1   15   32   24 o   43.805   1.6290   19.441   1.0015   16.103   1.8586   23.341   2.1719   39.739   2.3384   47.870   2.2685 -8.131268 3.257996 
1 1 1   15   32   25 o   32.627   1.9347   10.977   0.8919   10.964   1.7418   10.992   1.8278   32.630   2.6690   32.624   2.8014 0.6725311E-02 3.869309 
1 1 1   15   32   26 o   26.985   2.9368   7.8578   1.0667   5.4436   1.9108   10.909   2.4146   21.993   4.4994   31.978   3.7754 -9.984907 5.873508 
1 1 1   15   32   27 o   25.991   2.9533   7.5454   1.0213   6.0395   2.1780   8.8750   1.9231   22.945   4.8911   29.037   3.3114 -6.091845 5.906662 
1 1 1   15   32   28 o   16.907   3.8383   2.9472   1.0883   0.7926   1.8094   6.1993   2.7310   11.563   4.7891   22.250   5.9996 -10.68672 7.676589 
1 1 1   15   32   29 o   20.898   4.1318   5.5230   1.2695   5.7231   2.4207   5.3023   2.6696   21.478   5.5843   20.318   6.0914 1.159540 8.263695 
1 1 1   15   32   30 o   25.014   3.4335   7.3224   1.1882   5.9075   2.2180   8.9549   2.5590   22.053   5.1223   27.975   4.5736 -5.922272 6.867049 
1 1 1   15   32   31 o   17.462   3.7816   3.8684   1.0282   4.1656   1.7695   3.4560   2.4545   18.490   4.7582   16.435   5.8790 2.054867 7.563271 
1 1 1   15   32   32 o   15.163   4.0476   2.7991   1.1858   3.0044   2.0367   2.5129   2.8385   15.450   5.3721   14.876   6.0560 0.5740976 8.095292 
1 1 1   15   33    0 o   81.376   2.4360   66.753   2.8023   65.225   5.6402   68.263   5.5695   80.439   3.5059   82.314   3.3831 -1.874733 4.872032 
1 1 1   15   33    1 o   38.615   2.4559   15.121   1.3286   12.721   2.6511   17.532   2.6634   35.501   3.7338   41.729   3.1913 -6.227665 4.911843 
1 1 1   15   33    2 o   49.419   2.5181   24.686   1.7541   27.024   3.5144   22.355   3.5021   51.780   3.3935   47.057   3.7211 4.722855 5.036121 
1 1 1   15   33    3 f   24.350   3.6950   6.1723   1.2258   7.8182   2.7740   4.8691   2.1965   27.257   5.2769   21.442   5.1738 5.815508 7.390079 
1 1 1   15   33    4 o   37.690   0.9883   14.553   0.5101   10.985   1.0568   17.882   0.9861   33.114   1.5956   42.267   1.1665 -9.152504 1.976586 
1 1 1   15   33    5 f   70.296   1.1356   48.371   1.0826   56.503   2.7156   42.980   1.8002   75.079   1.8085   65.514   1.3739 9.564590 2.271209 
1 1 1   15   33    6 o   57.810   1.1974   33.416   0.9638   34.259   2.1627   32.738   1.7388   58.454   1.8499   57.166   1.5208 1.287643 2.394766 
1 1 1   15   33    7 o   91.978   1.4129   84.728   1.8085   86.335   4.0581   83.435   3.2625   92.734   2.1880   91.223   1.7882 1.511063 2.825800 
1 1 1   15   33    8 o   13.279   2.6140   1.8332   0.5240   1.2564   1.1305   2.3316   0.9769   11.653   4.0070   14.904   3.3579 -3.250922 5.227946 
1 1 1   15   33    9 o   40.068   1.3334   16.173   0.7511   14.276   1.5114   18.048   1.4930   37.713   2.0038   42.422   1.7597 -4.709156 2.666811 
1 1 1   15   33   10 o   41.196   1.4085   16.707   0.7990   19.639   1.9231   14.623   1.3670   44.213   2.1748   38.179   1.7903 6.033577 2.816907 
1 1 1   15   33   11 o   31.442   1.7864   9.8869   0.7686   14.214   1.7357   6.4481   1.3793   37.593   2.3085   25.291   2.7269 12.30177 3.572820 
1 1 1   15   33   12 o   35.347   1.6754   12.538   0.8337   14.478   1.7664   10.804   1.5790   37.933   2.3283   32.761   2.4099 5.171856 3.350880 
1 1 1   15   33   13 o   22.706   2.6071   5.5459   0.7715   3.8676   1.6650   6.9949   1.4377   19.078   4.4425   26.334   2.7298 -7.255569 5.214183 
1 1 1   15   33   14 o   55.798   1.4672   30.832   1.1328   35.420   2.6726   27.458   1.9661   59.317   2.2528   52.278   1.8804 7.038666 2.934474 
1 1 1   15   33   15 o   37.463   1.6806   14.170   0.8885   14.994   1.7572   13.326   1.7971   38.579   2.2774   36.346   2.4722 2.233135 3.361289 
1 1 1   15   33   16 o   23.851   2.8239   5.9219   0.9270   5.7477   1.9323   6.0826   1.7818   23.292   4.3101   24.409   3.6498 -1.116680 5.647791 
1 1 1   15   33   17 o   37.804   1.8299   14.447   0.9763   15.919   2.0275   13.081   1.8831   39.664   2.5559   35.944   2.6195 3.720371 3.659836 
1 1 1   15   33   18 o   66.878   1.4634   45.111   1.3834   44.873   2.7156   45.358   2.8201   66.708   2.0355   67.049   2.1030 -0.3409958 2.926749 
1 1 1   15   33   19 o   19.172   3.3372   4.0021   0.8969   3.8216   1.6927   4.2056   1.9077   18.744   4.5537   19.600   4.8797 -0.8558712 6.674394 
1 1 1   15   33   20 o   62.673   1.4849   39.705   1.3149   41.411   2.7187   38.108   2.5467   63.966   2.1251   61.380   2.0745 2.586349 2.969812 
1 1 1   15   33   21 o   24.732   2.4172   6.3257   0.8432   6.1624   1.7418   6.4788   1.6343   24.386   3.5713   25.078   3.2584 -0.6918335 4.834447 
1 1 1   15   33   22 f   10.270   3.3235  -1.4011   1.0601   0.0584   1.6005  -4.2639   3.1396   10.170   4.3694   10.370   5.0092 -0.2001505 6.647038 
1 1 1   15   33   23 o   35.227   2.1015   12.713   1.0303   13.597   2.3409   12.018   1.8401   36.218   3.2316   34.237   2.6874 1.981262 4.203021 
1 1 1   15   33   24 o   12.945   3.5734   1.3234   0.9444   0.9431   1.7725   1.7572   2.0214   11.984   4.8221   13.906   5.2749 -1.922174 7.146787 
1 1 1   15   33   25 o   44.030   1.9365   20.073   1.1635   20.309   2.0306   19.756   2.7249   44.553   2.2789   43.507   3.1315 1.045826 3.872948 
1 1 1   15   33   26 o   13.941   3.8700   1.6911   1.0998   1.5391   1.9845   1.8801   2.4668   13.313   5.1813   14.570   5.7498 -1.257373 7.739906 
1 1 1   15   33   27 o   13.238   4.1091   0.2830   1.4617   1.1244   2.3839  -1.0506   3.7786   13.168   5.4779   13.307   6.1262 -0.1393757 8.218155 
1 1 1   15   33   28 o   14.176   3.6032   1.6820   1.0808   3.4099   1.7848  -0.9708   2.7402   16.958   4.9544   11.393   5.2331 5.565319 7.206343 
1 1 1   15   33   29 f   24.698   3.5664   7.3746   1.2180   6.2331   2.5283   8.4357   2.3501   22.119   5.6849   27.276   4.3080 -5.156532 7.132808 
1 1 1   15   33   30 o   11.874   3.6245   0.0530   1.1744  -1.8493   2.2364   2.1565   2.4730   9.3646   4.4385   14.384   5.7314 -5.019109 7.249068 
1 1 1   15   33   31 o   24.747   3.6970   7.6191   1.2510   7.6339   2.4146   7.6032   2.5958   24.980   5.0097   24.514   5.4382 0.4661961 7.393986 
1 1 1   15   34    0 o   76.884   2.2482   59.521   2.4428   60.776   5.0196   58.331   4.7585   77.664   3.2316   76.104   3.1263 1.559998 4.496368 
1 1 1   15   34    1 o   59.219   2.3227   35.366   1.9435   34.357   3.9352   36.351   3.8400   58.371   3.3709   60.066   3.1965 -1.694870 4.645436 
1 1 1   15   34    2 o   65.439   2.3530   43.197   2.1757   45.527   4.3745   40.891   4.3284   67.207   3.2545   63.671   3.3991 3.536213 4.705916 
1 1 1   15   34    3 o   78.575   2.1794   62.055   2.3923   60.666   4.3592   63.744   5.3023   77.651   2.8069   79.498   3.3349 -1.846352 4.358878 
1 1 1   15   34    4 o   92.019   1.6834   87.109   1.9711   93.297   3.2010   77.193   5.1302   96.483   1.6589   87.556   2.9297 8.926941 3.366741 
1 1 1   15   34    5 o  118.577   2.1866  141.177   5.1855  141.177   5.1855  ?   ?   118.577   2.1866  ?   ?       ?      ? 
1 1 1   15   34    6 o   44.273   1.1996   19.587   0.7468   20.681   1.6159   18.647   1.3885   45.412   1.7791   43.133   1.6096 2.279671 2.399184 
1 1 1   15   34    7 o   61.487   1.3623   37.852   1.1740   39.011   2.5682   36.876   2.1627   62.337   2.0599   60.637   1.7833 1.700123 2.724611 
1 1 1   15   34    8 o   31.696   1.5436   9.9765   0.6839   12.377   1.5329   8.0425   1.2349   35.099   2.1837   28.293   2.1824 6.805855 3.087287 
1 1 1   15   34    9 o   17.809   2.4807   3.4022   0.5966   2.3470   1.2995   4.2977   1.1028   14.964   4.1818   20.654   2.6699 -5.689178 4.961387 
1 1 1   15   34   10 o   51.923   1.3067   26.638   0.9399   30.855   2.2118   23.522   1.6343   55.423   1.9954   48.422   1.6876 7.001068 2.613331 
1 1 1   15   34   11 o   12.377   3.1195   1.3498   0.6895   1.4930   1.3148   1.1919   1.4500   12.606   4.3226   12.147   4.4989 0.4590912 6.238997 
1 1 1   15   34   12 o   28.010   2.0267   7.8070   0.7811   8.8043   1.8678   7.0902   1.3425   29.494   3.1663   26.525   2.5306 2.969147 4.053321 
1 1 1   15   34   13 o   74.399   1.5822   55.383   1.6259   58.479   3.7786   53.044   2.8539   76.155   2.4808   72.642   1.9643 3.512970 3.164351 
1 1 1   15   34   14 o   43.637   1.5983   19.198   0.9852   18.524   1.9968   19.854   1.9446   42.871   2.3288   44.404   2.1896 -1.532684 3.196566 
1 1 1   15   34   15 o   9.1538   3.0976  -2.2661   0.9746  -2.5129   1.5391  -1.8401   2.6573   7.1533   3.4642   11.154   5.1360 -4.001053 6.195133 
1 1 1   15   34   16 o   80.668   1.4913   65.494   1.6987   69.353   3.5512   61.956   3.2563   82.933   2.1410   78.404   2.0766 4.528282 2.982679 
1 1 1   15   34   17 o   39.690   1.9337   15.981   1.0761   19.298   2.2702   12.991   2.0459   43.632   2.6015   35.749   2.8616 7.883324 3.867371 
1 1 1   15   34   18 o   39.048   2.1967   15.839   1.1812   19.897   2.3624   11.781   2.3624   44.245   2.6697   33.852   3.4892 10.39250 4.393390 
1 1 1   15   34   19 o   40.544   1.9090   16.741   1.0936   15.695   2.1289   17.845   2.2487   39.240   2.7127   41.849   2.6867 -2.609470 3.817975 
1 1 1   15   34   20 o   19.681   3.2012   4.2329   0.8714   4.6848   1.8432   3.8277   1.6527   20.673   4.5794   18.690   4.4743 1.983273 6.402375 
1 1 1   15   34   21 o   47.925   1.6794   23.378   1.1365   23.590   2.2118   23.154   2.3378   48.175   2.2956   47.674   2.4519 0.5016861 3.358783 
1 1 1   15   34   22 o   14.283   3.9981   1.2975   1.1624   2.1903   1.6957  -0.6482   3.6956   14.505   4.9093   14.060   6.3116 0.4458780 7.996114 
1 1 1   15   34   23 o   23.225   3.4289   6.0657   1.0906   6.6386   2.1750   5.4897   2.1873   24.463   4.6141   21.987   5.0735 2.476456 6.857869 
1 1 1   15   34   24 o   19.108   3.8198   4.2385   1.0728   4.0673   2.0029   4.4360   2.3101   18.772   5.1722   19.444   5.6223 -0.6716709 7.639565 
1 1 1   15   34   25 o   29.246   2.4241   9.0438   0.9969   8.9303   2.1105   9.1453   1.8893   28.972   3.6423   29.521   3.1998 -0.5499229 4.848237 
1 1 1   15   34   26 o   27.202   2.5577   7.8837   0.9824   8.5678   2.0429   7.2499   1.8924   28.344   3.6037   26.061   3.6306 2.283052 5.115498 
1 1 1   15   34   27 o   18.031   4.0748   3.8949   1.2472   5.6033   2.4883   2.1780   2.5006   21.280   5.7217   14.783   5.8031 6.497619 8.149518 
1 1 1   15   34   28 f   13.063   3.6523   1.1363   1.0193  -0.4332   1.7326   3.3792   2.4760   9.5204   4.2953   16.605   5.9082 -7.084984 7.304587 
1 1 1   15   34   29 o   19.270   3.5033   4.5216   0.9858   5.7108   1.9354   3.2870   2.0091   22.114   4.5319   16.427   5.3437 5.687063 7.006672 
1 1 1   15   34   30 o   12.892   4.2173  -0.3506   1.5675  -2.0244   2.4515   2.6173   4.3469   9.6737   4.6123   16.110   7.0618 -6.436193 8.434593 
1 1 1   15   34   31 o   20.614   4.1931   5.7168   1.2750   4.7217   2.2948   6.9611   2.8692   18.830   5.6481   22.399   6.1989 -3.569031 8.386168 
1 1 1   15   35    0 o  104.608   2.5300  110.542   3.7408  106.165   7.2960  115.148   7.6769  102.490   3.5594  106.726   3.5966 -4.235870 5.060092 
1 1 1   15   35    1 o   32.503   2.9812   10.525   1.3244   9.4341   2.2395   12.104   3.2410   30.540   3.6665   34.466   4.7017 -3.925924 5.962347 
1 1 1   15   35    2 o   50.940   2.3943   25.986   1.7044   28.788   3.8431   23.753   3.0628   53.353   3.6015   48.526   3.1558 4.826759 4.788539 
1 1 1   15   35    3 o   72.245   2.3874   52.726   2.4391   52.553   4.9060   52.897   4.8507   72.122   3.4012   72.369   3.3514 -0.2464371 4.774890 
1 1 1   15   35    4 o   64.233   2.4012   41.656   2.1782   45.094   4.4974   38.428   4.2240   66.806   3.3660   61.660   3.4252 5.146618 4.802321 
1 1 1   15   35    5 o   33.597   3.1848   13.436   0.8032   14.804   1.0445   8.8811   3.4775   38.442   1.3585   28.753   6.2231 9.689678 6.369676 
1 1 1   15   35    6 o   28.169   1.3708   7.8875   0.5199   8.3927   1.2933   7.5479   0.8694   28.898   2.2377   27.439   1.5842 1.459072 2.741699 
1 1 1   15   35    7 f   60.328   1.2248   36.178   1.0239   39.374   2.3747   33.755   1.8002   62.630   1.8958   58.026   1.5512 4.604355 2.449539 
1 1 1   15   35    8 o   43.864   1.3512   19.127   0.8277   21.510   1.8770   17.246   1.4807   46.273   2.0282   41.455   1.7859 4.818016 2.702423 
1 1 1   15   35    9 o   34.646   1.5180   12.049   0.7269   12.211   1.6650   11.922   1.2902   34.831   2.3901   34.460   1.8721 0.3710976 3.036029 
1 1 1   15   35   10 o   21.534   2.6442   4.7340   0.7675   5.2316   1.8033   4.3653   1.3363   22.300   4.1973   20.769   3.2172 1.531130 5.288399 
1 1 1   15   35   11 f   18.096   2.6824   3.5523   0.7310   0.9370   1.4838   6.0918   1.4408   11.646   4.4909   24.547   2.9347 -12.90153 5.364790 
1 1 1   15   35   12 o   40.632   1.6606   16.590   0.9484   17.354   2.0521   15.934   1.7633   41.481   2.4735   39.782   2.2162 1.699295 3.321129 
1 1 1   15   35   13 o   26.947   2.1970   7.3589   0.8218   9.6461   1.7756   5.3883   1.5299   30.870   2.8760   23.025   3.3221 7.844362 4.394084 
1 1 1   15   35   14 o   55.669   1.4940   31.240   1.1741   33.801   2.3747   28.735   2.3224   57.940   2.0492   53.399   2.1746 4.540802 2.988021 
1 1 1   15   35   15 o   42.307   1.6969   18.127   1.0085   17.489   2.1320   18.699   1.9139   41.568   2.5644   43.046   2.2230 -1.478664 3.393845 
1 1 1   15   35   16 o   29.240   2.2931   8.7412   0.9463   8.4971   1.9415   8.9733   1.8463   28.817   3.3687   29.663   3.1121 -0.8458042 4.586186 
1 1 1   15   35   17 o   15.692   3.4676   2.5139   0.8937   3.6557   1.8155   1.4070   1.7603   18.297   4.8729   13.087   4.9346 5.209771 6.935111 
1 1 1   15   35   18 o   27.981   2.4200   8.0640   0.9571   8.3804   1.9630   7.7629   1.8678   28.511   3.4425   27.450   3.4021 1.060823 4.839987 
1 1 1   15   35   19 o   27.333   2.7876   7.7921   1.0767   7.3605   2.0951   8.2483   2.2149   26.554   3.9450   28.112   3.9395 -1.557505 5.575152 
1 1 1   15   35   20 o   42.831   2.0245   18.789   1.2250   18.033   2.3685   19.599   2.5375   41.954   2.8228   43.708   2.9027 -1.754532 4.048926 
1 1 1   15   35   21 o   15.499   3.5305   2.5867   0.8794   2.7064   1.6404   2.4484   1.8954   15.724   4.7873   15.275   5.1903 0.4497347 7.061023 
1 1 1   15   35   22 o   30.663   2.6211   9.9078   1.1325   9.2283   2.3040   10.565   2.2272   29.547   3.8989   31.779   3.5042 -2.232319 5.242239 
1 1 1   15   35   23 o   14.736   3.8862   2.1195   1.0912   2.3562   2.1565   1.8770   2.2088   15.148   5.5014   14.324   5.4904 0.8236341 7.772390 
1 1 1   15   35   24 o   12.295   3.6753   0.4071   1.1342   1.4039   1.9231  -1.0260   2.7648   12.968   5.0896   11.621   5.3037 1.347822 7.350678 
1 1 1   15   35   25 o   13.278   3.8527   1.1921   1.1429   0.9462   2.0675   1.4961   2.5559   12.461   5.1364   14.096   5.7438 -1.635082 7.705433 
1 1 1   15   35   26 o   19.206   3.7522   4.3183   1.0468   3.0167   1.8217   6.0764   2.4607   16.055   5.0760   22.358   5.5272 -6.302227 7.504344 
1 1 1   15   35   27 o   13.303   3.7300   0.5469   1.1978  -2.2610   2.2426   3.7663   2.5713   9.1669   4.3803   17.440   6.0386 -8.273011 7.460054 
1 1 1   15   35   28 o   17.176   3.6313   3.5745   1.0704   5.0872   1.8371   1.4623   2.5651   20.786   4.5441   13.565   5.6653 7.220529 7.262524 
1 1 1   15   35   29 o   12.954   3.6392   1.5929   1.0025   1.1366   1.9599   2.0705   2.0521   12.111   4.9981   13.797   5.2910 -1.686063 7.278469 
1 1 1   15   35   30 o   11.809   3.5767   0.7684   1.0638   1.0506   1.9354   0.4239   2.3624   11.871   4.9370   11.747   5.1767 0.1237612 7.153466 
1 1 1   15   36    0 o   19.591   4.4839   3.8758   1.4005   4.2578   3.1304   3.5666   2.5344   20.465   6.6702   18.716   5.9943 1.748703 8.967877 
1 1 1   15   36    1 o   37.982   3.2366   14.739   1.7323   16.404   3.5113   13.117   3.4191   40.136   4.3743   35.829   4.7715 4.306904 6.473125 
1 1 1   15   36    2 f   35.415   4.0847   13.842   1.8736   19.765   3.7018   7.7722   3.7939   44.079   4.1990   26.751   7.0076 17.32850 8.169360 
1 1 1   15   36    3 o  105.892   2.5603  112.982   3.7809  120.207   8.5186  107.216   6.7983  108.802   3.9147  102.981   3.3008 5.820854 5.120571 
1 1 1   15   36    4 o   83.412   2.4846   70.701   2.9036   67.344   6.1870   73.670   5.4712   81.451   3.7980   85.374   3.2043 -3.922424 4.969121 
1 1 1   15   36    5 o   60.136   2.0264   38.073   1.0876   39.530   1.4377   33.543   4.4667   62.828   1.1441   57.444   3.8879 5.384380 4.052721 
1 1 1   15   36    6 o   16.521   3.6893   2.4850   0.7119   2.6173   0.9001   1.9845   3.4038   15.851   2.9494   17.191   6.7636 -1.340694 7.378688 
1 1 1   15   36    7 o   27.455   1.6471   7.5985   0.6360   7.3329   1.3363   7.8397   1.2134   26.985   2.4760   27.924   2.1727 -0.9394188 3.294170 
1 1 1   15   36    8 o   43.460   1.2938   19.070   0.7810   17.913   1.7142   20.039   1.4346   42.223   2.0299   44.698   1.6048 -2.475018 2.587646 
1 1 1   15   36    9 o   79.303   1.4525   62.904   1.6204   68.951   3.5174   57.738   3.0044   82.805   2.1239   75.801   1.9818 7.004105 2.904906 
1 1 1   15   36   10 o   49.128   1.3659   24.254   0.9471   24.152   1.8248   24.364   1.9692   49.030   1.8609   49.227   2.0001 -0.1968498 2.731880 
1 1 1   15   36   11 f   23.684   2.1823   5.6835   0.7174   5.7108   1.6159   5.6617   1.2902   23.700   3.4090   23.668   2.7257 0.3201866E-01 4.364656 
1 1 1   15   36   12 o   18.031   2.7791   3.2127   0.7777   6.5003   1.7879   0.6820   1.3763   25.255   3.5397   10.808   4.2853 14.44678 5.558221 
1 1 1   15   36   13 o   13.434   3.2996   1.7007   0.7673   1.9169   1.6036   1.5022   1.4715   14.031   4.7741   12.837   4.5560 1.194692 6.599117 
1 1 1   15   36   14 o   34.263   1.9806   11.895   0.9567   10.497   1.8340   13.418   1.9999   32.153   2.8519   36.373   2.7491 -4.219524 3.961194 
1 1 1   15   36   15 o   22.068   2.9394   5.2243   0.8859   3.5051   1.7357   7.0164   1.8094   17.975   4.7542   26.162   3.4581 -8.187405 5.878860 
1 1 1   15   36   16 o   33.052   2.1237   11.366   0.9407   9.9226   2.1995   12.445   1.6435   31.050   3.5419   35.054   2.3443 -4.003325 4.247447 
1 1 1   15   36   17 o   52.296   1.7838   27.862   1.3154   29.801   2.6020   25.879   2.6604   54.181   2.4012   50.411   2.6387 3.770081 3.567695 
1 1 1   15   36   18 o   30.223   2.2477   9.6230   0.9183   7.7814   2.0337   11.139   1.6742   27.368   3.7154   33.078   2.5307 -5.710238 4.495452 
1 1 1   15   36   19 o   34.297   2.3200   12.168   1.1225   11.523   2.2825   12.792   2.2088   33.353   3.4217   35.240   3.1339 -1.886574 4.639956 
1 1 1   15   36   20 o   17.660   3.3869   3.3212   1.0377   0.3072   2.3347   5.7323   1.8678   12.364   5.2934   22.956   4.2265 -10.59260 6.773706 
1 1 1   15   36   21 o   12.447   3.5775   0.8413   1.0035   1.4653   1.7910   0.0461   2.2825   13.038   4.9594   11.856   5.1575 1.181657 7.155100 
1 1 1   15   36   22 o   12.882   4.0417  -0.0108   1.3657   0.0031   2.1934  -0.0338   3.6188   11.518   5.0330   14.245   6.3254 -2.726704 8.083382 
1 1 1   15   36   23 o   19.751   3.6420   4.5485   1.0233   4.2148   2.3101   4.8138   1.8371   18.884   5.6675   20.618   4.5757 -1.733797 7.284059 
1 1 1   15   36   24 o   19.586   3.6446   4.4835   1.1263   6.7615   2.1842   2.0582   2.3255   24.491   4.6279   14.680   5.6316 9.810772 7.289217 
1 1 1   15   36   25 o   14.596   3.4223   0.9313   1.1408  -3.3638   2.3286   5.0565   2.2364   8.6926   4.2251   20.500   5.3850 -11.80706 6.844672 
1 1 1   15   36   26 o   31.069   2.4288   10.328   1.0505   10.135   1.9016   10.568   2.3470   30.954   3.0716   31.185   3.7630 -0.2311840 4.857501 
1 1 1   15   36   27 o   12.466   3.8588  -0.0208   1.3607   1.6435   2.1197  -3.0044   3.8001   13.241   5.2958   11.691   5.6141 1.549695 7.717693 
1 1 1   15   36   28 o   28.649   2.4438   8.9466   0.9834   9.7659   1.9292   8.0947   2.0060   30.155   3.1988   27.143   3.6953 3.011972 4.887508 
1 1 1   15   36   29 o   21.625   3.8561   5.9610   1.1553   5.9750   1.9753   5.9412   2.7832   22.389   4.5694   20.861   6.2127 1.527941 7.712147 
1 1 1   15   36   30 o   14.308   4.2024   1.7419   1.4505   2.8907   2.1105  -0.7834   4.6387   15.092   5.4462   13.523   6.4015 1.568704 8.404777 
1 1 1   15   37    0 o   88.081   2.5401   78.308   3.1507   70.278   5.8859   87.558   6.7799   83.265   3.5345   92.898   3.6491 -9.633217 5.080218 
1 1 1   15   37    1 o   59.440   2.5518   35.973   2.1334   39.810   4.2332   32.075   4.3008   62.700   3.3757   56.180   3.8277 6.520214 5.103605 
1 1 1   15   37    2 o   30.829   3.8204   9.7164   1.5243   8.7214   2.4699   11.320   3.9813   29.240   4.2235   32.419   6.3674 -3.178484 7.640778 
1 1 1   15   37    3 o   47.454   2.8445   22.899   1.9063   21.369   3.6680   24.554   3.9690   45.811   4.0034   49.098   4.0419 -3.287636 5.688977 
1 1 1   15   37    4 o   55.963   2.5382   31.773   1.9844   31.706   3.6403   31.854   4.3622   55.971   3.2520   55.955   3.8980 0.1565552E-01 5.076348 
1 1 1   15   37    5 o   67.963   2.2706   46.082   2.1541   55.155   4.9213   39.021   3.8308   73.797   3.3344   62.129   3.0829 11.66847 4.541204 
1 1 1   15   37    6 o   40.700   2.1171   16.421   0.8454   16.076   1.1366   17.421   3.2993   40.047   1.4191   41.353   3.9893 -1.305458 4.234169 
1 1 1   15   37    7 o   40.282   1.2400   16.082   0.6969   18.665   1.5944   14.076   1.2380   43.111   1.8491   37.454   1.6527 5.657364 2.480093 
1 1 1   15   37    8 o   51.908   1.2998   27.143   0.9381   26.336   2.0767   27.808   1.7111   51.177   2.0289   52.639   1.6253 -1.462418 2.599642 
1 1 1   15   37    9 o   62.642   1.3486   39.492   1.1896   38.461   2.4883   40.437   2.2794   61.840   2.0119   63.445   1.7964 -1.604897 2.697185 
1 1 1   15   37   10 o   27.781   2.0328   7.8234   0.7898   7.6923   1.7172   7.9350   1.4623   27.536   3.1182   28.027   2.6087 -0.4912319 4.065510 
1 1 1   15   37   11 o   53.099   1.3796   28.386   1.0329   27.949   2.1504   28.791   1.9876   52.690   2.0406   53.508   1.8573 -0.8182564 2.759281 
1 1 1   15   37   12 o   13.411   3.0455   1.7031   0.6960   2.7464   1.4316   0.7158   1.3548   16.030   4.3533   10.792   4.2603 5.238956 6.091045 
1 1 1   15   37   13 o   43.215   1.6286   18.782   0.9912   20.844   2.1320   16.991   1.8524   45.413   2.3473   41.018   2.2580 4.394585 3.257105 
1 1 1   15   37   14 o   15.612   3.3756   2.3692   0.8419   4.1503   1.9845   1.0568   1.4623   19.475   5.0527   11.749   4.4777 7.725815 6.751287 
1 1 1   15   37   15 o   35.108   2.0598   12.503   1.0166   13.778   2.2180   11.425   1.8770   36.725   3.0197   33.492   2.8022 3.233879 4.119558 
1 1 1   15   37   16 o   22.951   2.9264   5.7475   0.9024   4.1779   1.8831   7.1915   1.7326   19.463   4.8497   26.438   3.2768 -6.974443 5.852893 
1 1 1   15   37   17 o   31.663   2.4977   10.663   1.0627   14.570   2.1535   6.8567   2.0982   37.740   2.8530   25.585   4.1004 12.15505 4.995307 
1 1 1   15   37   18 o   32.607   2.3712   11.076   1.0762   13.627   2.2026   8.6385   2.1043   36.408   3.0250   28.807   3.6524 7.600151 4.742397 
1 1 1   15   37   19 o   27.482   2.8356   7.9648   1.0986   8.8443   2.2395   7.1178   2.1565   29.025   3.8579   25.939   4.1569 3.085539 5.671279 
1 1 1   15   37   20 o   16.353   3.8751   2.8190   1.0927   3.9537   2.2149   1.7142   2.1565   18.619   5.5417   14.087   5.4180 4.531511 7.750164 
1 1 1   15   37   21 o   13.287   3.4412   1.0483   1.0059   2.9030   1.6927  -1.6681   2.4791   16.092   4.8557   10.482   4.8774 5.610512 6.882370 
1 1 1   15   37   22 o   30.676   2.6469   10.039   1.1403   11.526   2.3132   8.5924   2.2487   33.040   3.5006   28.313   3.9712 4.727116 5.293818 
1 1 1   15   37   23 o   44.754   2.2678   21.041   1.4262   21.648   2.7126   20.367   3.0075   45.582   2.9755   43.927   3.4233 1.654385 4.535673 
1 1 1   15   37   24 o   33.235   2.6084   12.088   1.1683   13.649   2.1043   10.141   2.6266   36.125   2.9126   30.344   4.3279 5.780624 5.216708 
1 1 1   15   37   25 o   14.691   3.8772   1.9461   1.1856   0.0215   2.4023   3.8216   2.3409   11.711   5.1827   17.670   5.7681 -5.959556 7.754397 
1 1 1   15   37   26 o   34.664   2.6001   13.262   1.2404   14.463   2.2856   11.836   2.7126   36.824   3.1033   32.504   4.1727 4.320595 5.200229 
1 1 1   15   37   27 o   18.591   4.1296   4.3635   1.1920   3.7540   2.1320   5.1364   2.7034   17.387   5.4907   19.796   6.1698 -2.409039 8.259195 
1 1 1   15   37   28 o   15.312   4.0086   2.8187   1.1284   2.7279   1.9139   2.9491   2.7494   14.998   5.2082   15.625   6.0951 -0.6268282 8.017224 
1 1 1   15   37   29 o   15.188   4.1573   2.6241   1.2789   3.1887   1.9261   1.5084   3.8062   15.867   5.2322   14.509   6.4620 1.357254 8.314692 
1 1 1   15   38    0 o   16.771   4.5702   1.9779   1.5469   2.7433   2.7556   0.9984   3.5267   17.373   6.2277   16.169   6.6906 1.204315 9.140488 
1 1 1   15   38    1 o   23.600   4.6801   5.9932   1.7364   8.2944   3.1058   3.0751   3.9383   27.790   5.7796   19.411   7.3628 8.379324 9.360270 
1 1 1   15   38    2 o   72.004   2.7284   54.407   2.6503   70.561   5.1732   37.438   5.4344   83.532   3.0965   60.476   4.4930 23.05659 5.456710 
1 1 1   15   38    3 o   24.023   4.6945   6.2464   1.6811   4.6418   3.3485   7.8643   3.3761   21.162   6.8987   26.884   6.3688 -5.722073 9.388995 
1 1 1   15   38    4 o   59.672   3.0895   36.450   2.6038   36.016   5.0411   36.913   5.3852   59.344   4.2474   60.001   4.4876 -0.6571083 6.178912 
1 1 1   15   38    5 o   27.314   4.7969   8.0885   1.8567   5.7999   3.3884   10.863   4.1073   23.136   6.8478   31.491   6.7194 -8.354668 9.593869 
1 1 1   15   38    6 o   29.703   3.7463   8.2651   0.7343   7.7076   0.8755   11.164   4.5527   27.715   1.5795   31.692   7.3241 -3.976770 7.492526 
1 1 1   15   38    7 o   22.739   3.5742   4.3461   0.7951   3.0659   1.0230   8.8136   3.5697   17.134   3.0988   28.343   6.4417 -11.20847 7.148311 
1 1 1   15   38    8 o   36.487   1.4559   13.464   0.7449   11.345   1.4776   15.618   1.5022   33.561   2.2014   39.413   1.9057 -5.851978 2.911705 
1 1 1   15   38    9 o   25.894   2.0411   6.8277   0.7396   6.3314   1.5667   7.2714   1.4008   24.967   3.1375   26.820   2.6115 -1.852995 4.082167 
1 1 1   15   38   10 o   31.432   1.9186   10.038   0.8486   11.188   1.6988   8.8904   1.6957   33.259   2.5539   29.605   2.8640 3.654533 3.837256 
1 1 1   15   38   11 o   17.010   2.6545   3.0893   0.6255   2.3501   1.2196   3.8676   1.2841   14.853   4.0112   19.167   3.4778 -4.314294 5.308948 
1 1 1   15   38   12 o   12.459   3.1891   0.2394   0.9418  -3.1580   2.2057   2.7709   1.6435   8.7940   4.2361   16.123   4.7682 -7.329350 6.378110 
1 1 1   15   38   13 o   36.825   1.8645   13.985   0.9469   10.423   1.8862   17.575   1.9016   31.972   2.9498   41.677   2.2813 -9.705923 3.729038 
1 1 1   15   38   14 o   15.076   3.3863   1.9320   0.9835  -0.8294   2.3777   3.8799   1.6773   11.274   5.0617   18.879   4.4998 -7.604972 6.772670 
1 1 1   15   38   15 o   17.316   3.3777   3.1413   0.9592   0.9861   1.9077   5.3207   1.9292   12.534   5.0194   22.098   4.5212 -9.563804 6.755445 
1 1 1   15   38   16 o   29.198   2.4190   8.9109   0.9767   6.7031   1.9261   11.182   1.9814   25.376   3.7952   33.020   3.0004 -7.643732 4.837960 
1 1 1   15   38   17 o   22.805   3.1401   5.8319   0.9741   3.6004   2.0214   7.9073   1.8801   17.982   5.2785   27.628   3.4025 -9.645948 6.280103 
1 1 1   15   38   18 o   17.841   3.6370   3.5617   0.9730   3.0935   1.9384   4.0335   1.9538   16.742   5.2258   18.941   5.0599 -2.198339 7.274031 
1 1 1   15   38   19 o   46.724   1.9943   22.461   1.3173   22.994   2.6911   21.949   2.5805   47.254   2.8474   46.194   2.7931 1.060486 3.988653 
1 1 1   15   38   20 f   13.526   3.7352   1.4957   1.0384   1.8063   1.9292   1.1336   2.2487   13.846   5.1771   13.206   5.3855 0.6397886 7.470334 
1 1 1   15   38   21 o   14.779   3.7934   2.0103   1.0996   0.4762   2.2641   3.4591   2.1381   12.233   5.2243   17.325   5.5014 -5.091243 7.586740 
1 1 1   15   38   22 o   19.990   3.5862   4.5789   1.0324   3.0505   1.8893   6.4205   2.2764   16.340   5.1696   23.639   4.9718 -7.299400 7.172414 
1 1 1   15   38   23 o   16.506   4.1048   3.0164   1.2214   1.8217   2.3685   4.2885   2.5221   14.234   5.6287   18.778   5.9763 -4.543431 8.209648 
1 1 1   15   38   24 o   17.617   3.5961   3.6870   0.9418   4.0151   2.0214   3.4007   1.7633   18.261   5.2524   16.973   4.9134 1.287661 7.192300 
1 1 1   15   38   25 f   10.450   3.5607  -2.5193   1.3923  -1.6988   2.1289  -4.0704   4.0243   9.2960   4.3778   11.605   5.6169 -2.308976 7.121412 
1 1 1   15   38   26 o   13.937   3.4607   0.8145   0.9369  -1.8125   1.4592   5.5265   2.6173   7.2208   3.4702   20.654   5.9885 -13.43288 6.921331 
1 1 1   15   38   27 o   14.662   4.0466   1.8111   1.3785   4.2209   2.6051  -0.8970   2.9276   17.809   6.0849   11.515   5.3360 6.293189 8.093123 
1 1 1   15   38   28 o   16.031   3.9801   2.8060   1.2199   0.3717   2.1811   5.8952   2.7679   11.359   4.9905   20.703   6.2017 -9.344345 7.960252 
1 1 1   15   39    0 o   39.199   3.6162   15.958   1.9768   12.439   3.8031   19.768   4.1165   34.577   5.4996   43.821   4.6970 -9.243839 7.232345 
1 1 1   15   39    1 o   17.689   4.8280   1.6114   1.8105  -1.0445   3.2809   4.8814   4.0397   13.440   5.9923   21.938   7.5716 -8.497694 9.655910 
1 1 1   15   39    2 o   44.274   3.1956   20.101   1.9961   18.392   3.7970   21.996   4.2086   42.303   4.4879   46.244   4.5504 -3.941311 6.391202 
1 1 1   15   39    3 o   27.845   4.2012   8.4324   1.6253   6.5987   3.4591   10.058   3.0659   24.502   6.8149   31.189   4.9150 -6.686958 8.402365 
1 1 1   15   39    4 o   50.636   2.7403   26.139   1.9502   27.043   4.2086   25.359   3.6342   51.387   4.0950   49.885   3.6426 1.502460 5.480661 
1 1 1   15   39    5 o   20.006   4.6960   3.7648   1.4064   2.3900   2.1412   6.3959   4.0980   15.820   5.5074   24.192   7.6078 -8.371627 9.391975 
1 1 1   15   39    6 o   30.703   3.7938   10.215   0.9662   10.393   1.2472   9.6061   4.2885   32.145   1.9400   29.261   7.3353 2.883835 7.587537 
1 1 1   15   39    7 o   15.132   4.2916   0.5358   1.2384  -1.2319   1.8063   4.3899   3.9383   9.2828   4.2575   20.981   7.4527 -11.69846 8.583112 
1 1 1   15   39    8 o   47.828   2.0916   22.956   1.0786   22.576   1.5176   23.891   3.7294   47.408   1.6006   48.249   3.8648 -0.8408890 4.183104 
1 1 1   15   39    9 o   16.715   2.9538   3.0231   0.7139   2.0767   1.5053   3.8769   1.3578   14.279   4.6243   19.150   3.6763 -4.870889 5.907577 
1 1 1   15   39   10 o   51.835   1.3567   26.834   0.9698   28.858   2.2764   25.332   1.6896   53.480   2.1282   50.189   1.6832 3.290241 2.713419 
1 1 1   15   39   11 o   17.516   2.8950   3.3160   0.7052   2.9153   1.4746   3.6833   1.3517   16.439   4.3976   18.594   3.7663 -2.154684 5.789988 
1 1 1   15   39   12 o   25.131   2.3825   6.4696   0.8450   6.0887   1.6097   6.8905   1.7787   24.366   3.3032   25.895   3.4344 -1.528654 4.765094 
1 1 1   15   39   13 o   24.988   2.2958   6.4094   0.8012   8.0118   1.7050   4.9889   1.5114   27.973   3.0475   22.004   3.4344 5.968317 4.591569 
1 1 1   15   39   14 o   23.395   2.8228   5.8063   0.9085   6.0242   1.7449   5.5695   1.8954   24.106   3.6193   22.684   4.3329 1.421370 5.645604 
1 1 1   15   39   15 o   29.990   2.2053   9.2721   0.9308   10.362   1.8708   8.1930   1.8524   31.794   2.9421   28.187   3.2860 3.607607 4.410652 
1 1 1   15   39   16 o   15.175   3.4929   1.6657   1.0968   4.0274   1.7265  -2.4484   3.0075   19.089   4.5749   11.260   5.2793 7.829151 6.985744 
1 1 1   15   39   17 o   16.135   3.5385   2.2989   1.0960   4.3960   1.6497  -1.8524   3.2655   20.022   4.2484   12.247   5.6599 7.774941 7.076974 
1 1 1   15   39   18 o   42.334   1.5913   17.899   0.9358   22.757   2.1842   14.257   1.6374   47.240   2.3118   37.429   2.1873 9.810997 3.182600 
1 1 1   15   39   19 o   33.259   2.5938   11.829   1.1926   14.346   2.3593   9.2559   2.4115   37.105   3.1792   29.413   4.0993 7.691397 5.187681 
1 1 1   15   39   20 o   24.919   3.0703   6.8577   1.0467   6.0856   2.1535   7.5878   2.0367   23.153   4.8107   26.685   3.8162 -3.532097 6.140539 
1 1 1   15   39   21 o   14.157   3.5642   1.3236   1.0931  -1.5084   2.3040   3.8799   2.0797   10.106   4.7025   18.207   5.3573 -8.100381 7.128424 
1 1 1   15   39   22 o   34.271   2.4597   12.504   1.1810   12.881   2.2211   12.076   2.5221   34.992   3.1736   33.549   3.7588 1.442963 4.919402 
1 1 1   15   39   23 o   32.222   2.6601   11.142   1.2004   13.609   2.6604   9.1146   2.1873   35.447   3.7526   28.998   3.7714 6.448927 5.320273 
1 1 1   15   39   24 o   34.898   2.5482   12.925   1.2340   10.027   2.1565   16.801   2.8846   30.467   3.5392   39.330   3.6672 -8.862902 5.096491 
1 1 1   15   39   25 o   11.862   3.8188  -0.5832   1.3788   0.6021   2.1473  -2.7095   3.8523   11.756   5.0562   11.968   5.7243 -0.2127895 7.637570 
1 1 1   15   39   26 o   23.934   3.3292   6.9690   1.0873   4.7800   2.2641   8.9917   2.0920   19.302   5.5610   28.565   3.6619 -9.262339 6.658396 
1 1 1   15   39   27 o   18.955   3.3805   4.2873   1.1486   0.5775   2.4115   7.6616   2.1934   12.034   5.2677   25.876   4.2383 -13.84160 6.761045 
1 1 1   15   40    0 o   26.745   4.8095   8.0287   1.8966   10.592   3.5512   5.0903   4.0704   31.304   5.8886   22.186   7.6059 9.117041 9.618948 
1 1 1   15   40    1 o   37.460   3.9411   15.138   1.9676   19.234   3.9260   11.022   3.9444   43.190   4.5451   31.731   6.4397 11.45860 7.882132 
1 1 1   15   40    2 o   52.576   2.7363   27.537   1.8851   25.049   3.0044   31.728   5.0596   49.702   3.0224   55.450   4.5623 -5.747459 5.472620 
1 1 1   15   40    3 o   16.009   4.5620  -0.1784   1.7760  -3.9322   3.2471   4.3530   3.9199   11.077   5.2878   20.941   7.4356 -9.863950 9.124081 
1 1 1   15   40    4 o   47.561   2.9044   23.499   1.8861   25.135   3.3669   21.415   4.2885   49.668   3.3894   45.453   4.7176 4.215675 5.808898 
1 1 1   15   40    5 o   45.269   3.1854   21.186   2.0231   20.834   3.7571   21.596   4.3837   44.970   4.1773   45.567   4.8102 -0.5974159 6.370847 
1 1 1   15   40    6 o   15.770   4.5371   0.8809   1.4226  -0.7526   2.1443   4.1011   4.2271   10.817   4.8330   20.723   7.6802 -9.905728 9.074292 
1 1 1   15   40    7 o   15.459   4.1363   1.7336   0.8085   1.8924   0.9830   0.9984   4.5527   13.364   3.5978   17.553   7.4493 -4.189587 8.272645 
1 1 1   15   40    8 o   15.367   4.2823   1.2878   0.9337   0.3103   1.2073   4.6234   4.1195   9.4957   3.9210   21.238   7.6144 -11.74223 8.564693 
1 1 1   15   40    9 o   66.370   2.4220   43.037   1.5920   40.686   2.1320   49.969   6.2853   63.591   1.6763   69.149   4.5447 -5.558712 4.844023 
1 1 1   15   40   10 o   21.162   2.6963   4.6655   0.7747   5.0442   1.7725   4.3715   1.3763   21.680   4.2391   20.644   3.3332 1.035728 5.392640 
1 1 1   15   40   11 o   29.191   2.0637   8.7110   0.8492   9.6553   1.7234   7.7937   1.6742   30.777   2.7998   27.605   3.0324 3.171049 4.127328 
1 1 1   15   40   12 o   43.329   1.5865   19.020   0.9715   19.814   1.9999   18.269   1.8893   44.204   2.2621   42.455   2.2250 1.749031 3.172990 
1 1 1   15   40   13 o   26.632   2.2816   7.2648   0.8553   8.0640   1.8493   6.5771   1.5913   27.969   3.3060   25.295   3.1454 2.673893 4.563264 
1 1 1   15   40   14 o   34.720   1.9177   12.338   0.9393   11.342   1.8770   13.336   1.8801   33.285   2.8196   36.155   2.6000 -2.869942 3.835413 
1 1 1   15   40   15 o   23.811   2.7398   6.0259   0.9008   5.6248   1.8094   6.4235   1.7940   22.796   4.1196   24.826   3.6132 -2.029758 5.479615 
1 1 1   15   40   16 o   14.774   4.0367   1.5803   1.2128   2.5774   1.8493  -0.3195   3.5236   15.510   5.1268   14.038   6.2366 1.471290 8.073386 
1 1 1   15   40   17 o   23.368   3.4007   6.0728   1.0799   6.7983   2.3562   5.4589   1.9937   24.609   4.9613   22.127   4.6524 2.482841 6.801392 
1 1 1   15   40   18 o   13.683   4.1628   0.6822   1.3329   0.1475   2.1197   1.5882   3.5912   11.530   4.9920   15.836   6.6630 -4.306698 8.325644 
1 1 1   15   40   19 o   44.235   2.0709   20.503   1.2760   22.825   2.4392   17.956   2.6757   47.064   2.5913   41.406   3.2311 5.658737 4.141850 
1 1 1   15   40   20 o   18.192   3.6882   3.7505   0.9782   5.0381   2.3409   2.8262   1.6804   20.594   5.5552   15.789   4.8530 4.804855 7.376446 
1 1 1   15   40   21 o   17.936   4.0217   3.7893   1.1718   2.7771   2.3194   4.8230   2.3685   15.869   5.7110   20.003   5.6638 -4.134443 8.043316 
1 1 1   15   40   22 o   12.953   3.8143   0.7841   1.2075  -0.6789   2.3378   2.3470   2.4975   10.840   4.9282   15.065   5.8230 -4.225254 7.628571 
1 1 1   15   40   23 o   21.323   4.0992   5.7057   1.2859   4.4882   2.4945   7.0011   2.6542   18.855   5.9367   23.790   5.6541 -4.935072 8.198339 
1 1 1   15   40   24 o   10.102   3.5457  -4.3260   1.5715  -4.0796   2.4299  -4.7770   4.4483   8.3986   4.1370   11.805   5.7597 -3.406391 7.091414 
1 1 1   15   40   25 o   21.370   3.5384   5.7570   1.1160   7.5940   1.9999   3.4376   2.5252   26.192   3.8177   16.549   5.9587 9.642637 7.076841 
1 1 1   15   40   26 o   14.072   4.4672   1.0802   1.6960   0.8018   2.6665   1.5667   4.6602   12.698   5.5489   15.445   7.0023 -2.746623 8.934338 
1 1 1   15   40   27 o   14.235   4.3491   1.5814   1.6243   2.5774   2.5805  -0.1106   4.3837   14.732   5.8595   13.737   6.4283 0.9952507 8.698133 
1 1 1   15   41    0 o   54.184   2.6053   30.167   1.9729   31.374   3.6833   28.775   4.2486   55.475   3.3198   52.894   4.0161 2.581127 5.210627 
1 1 1   15   41    1 o   15.540   4.4964   1.2408   1.5542   0.9124   3.5297   1.4991   2.7771   15.838   6.6321   15.242   6.0735 0.5960169 8.992878 
1 1 1   15   41    2 o   30.589   4.7031   10.497   2.0044   12.521   3.7263   8.1408   4.3377   34.477   5.4042   26.702   7.6987 7.774704 9.406117 
1 1 1   15   41    3 o   57.386   2.7904   33.702   2.2362   31.854   4.0366   35.998   5.0135   55.761   3.6196   59.012   4.2479 -3.250931 5.580865 
1 1 1   15   41    4 o   36.089   3.8549   14.022   1.8809   15.077   3.4990   12.795   4.0673   38.067   4.5958   34.110   6.1902 3.957546 7.709719 
1 1 1   15   41    5 o   36.914   4.0978   16.042   1.7946   20.438   3.0505   9.7597   4.3592   44.694   3.4126   29.134   7.4512 15.56068 8.195529 
1 1 1   15   41    6 o   36.001   4.2720   14.491   1.9538   15.990   3.3178   12.343   4.7524   39.256   4.2257   32.746   7.4259 6.510086 8.544039 
1 1 1   15   41    7 o   11.256   3.7346  -0.2108   0.7219   0.0123   0.8694  -1.3025   4.2547   7.6001   3.2412   14.912   6.7293 -7.312295 7.469245 
1 1 1   15   41    8 o   22.991   3.5112   6.0370   0.8772   6.6171   1.2288   4.5896   3.0659   25.552   2.4045   20.429   6.5979 5.123196 7.022371 
1 1 1   15   41    9 o   15.212   3.7780   1.5711   1.0525   3.1058   1.4070  -2.9860   4.1779   16.936   4.1748   13.488   6.2979 3.448131 7.555957 
1 1 1   15   41   10 f   55.626   2.5994   31.178   1.5127   30.020   2.0890   34.219   5.4835   54.520   1.9158   56.731   4.8329 -2.211166 5.198759 
1 1 1   15   41   11 o   12.428   3.1802   1.2739   0.7505   0.4086   1.4592   2.1903   1.5452   10.389   4.3016   14.466   4.6853 -4.077275 6.360448 
1 1 1   15   41   12 o   22.279   2.5579   5.2472   0.7795   4.3991   1.5483   6.1071   1.5698   20.208   3.9724   24.349   3.2235 -4.140896 5.115714 
1 1 1   15   41   13 o   43.156   1.8212   19.235   1.0752   17.326   2.4238   20.757   1.9323   41.071   2.9507   45.240   2.1356 -4.168793 3.642458 
1 1 1   15   41   14 o   16.426   3.4288   2.9750   0.8598   2.4975   1.8831   3.3761   1.5821   15.383   5.1735   17.469   4.5013 -2.086481 6.857615 
1 1 1   15   41   15 o   30.278   2.4837   9.8620   0.9942   7.8858   2.2948   11.373   1.7541   27.239   4.2124   33.317   2.6325 -6.078121 4.967305 
1 1 1   15   41   16 o   19.327   3.4884   4.2935   0.9750   3.1826   2.1811   5.1917   1.7633   16.907   5.5678   21.747   4.2042 -4.840567 6.976768 
1 1 1   15   41   17 o   11.048   3.5985  -1.5604   1.3005  -0.1843   2.1350  -3.7048   3.3270   11.142   4.9141   10.954   5.2583 0.1882610 7.197073 
1 1 1   15   41   18 o   12.270   3.8466  -0.1712   1.3301  -0.2888   2.6788  -0.0553   2.6419   12.180   5.4229   12.360   5.4569 -0.1797962 7.693205 
1 1 1   15   41   19 o   12.794   4.0488  -0.2043   1.4291   0.3011   2.2794  -1.0537   3.8308   11.997   5.1852   13.592   6.2197 -1.594856 8.097617 
1 1 1   15   41   20 o   13.448   3.7947   1.4916   1.0858   1.4807   2.1965   1.5022   2.1473   13.468   5.3891   13.428   5.3438 0.3973198E-01 7.589367 
1 1 1   15   41   21 o   12.573   4.0731  -0.7057   1.5823  -0.1321   2.6327  -1.5698   3.9659   12.020   5.3632   13.126   6.1316 -1.106225 8.146201 
1 1 1   15   41   22 o   24.010   3.4649   6.7760   1.2218   12.061   2.7341   2.5068   2.2088   32.997   4.1429   15.023   5.5549 17.97346 6.929722 
1 1 1   15   41   23 o   18.796   3.8488   4.4819   1.1200   5.3883   2.0644   3.4068   2.4484   21.069   4.9731   16.522   5.8755 4.547281 7.697582 
1 1 1   15   41   24 o   12.963   3.5724   1.2539   1.0466  -0.6236   2.4945   2.6112   1.8033   11.050   5.0416   14.875   5.0626 -3.825380 7.144729 
1 1 1   15   41   25 o   19.243   4.1244   4.8130   1.2051   3.7755   2.1381   6.1532   2.7617   17.168   5.5065   21.319   6.1418 -4.151602 8.248786 
1 1 1   15   41   26 o   16.615   3.9544   3.5763   1.1489   2.5559   2.7402   4.3131   1.9784   14.850   5.9871   18.379   5.1675 -3.529351 7.908788 
1 1 1   15   42    0 o   16.289   4.8284   0.6529   1.9190  -1.3056   3.6557   2.8170   4.0397   13.825   6.2383   18.753   7.3714 -4.927456 9.656796 
1 1 1   15   42    1 o   26.548   4.9575   8.0183   1.8696   8.0210   3.3331   8.0148   4.2578   26.750   6.3224   26.347   7.6376 0.4030132 9.914977 
1 1 1   15   42    2 o   14.808   4.6375  -0.6043   1.9274  -0.1536   3.8093  -1.0660   3.9014   15.132   6.6221   14.484   6.4941 0.6476231 9.274962 
1 1 1   15   42    3 o   30.200   4.2646   9.8490   1.5839   9.4310   2.4361   10.626   4.5281   30.175   4.0366   30.225   7.5135 -0.5023193E-01 8.529211 
1 1 1   15   42    4 f   24.956   5.2997   7.1692   2.0034   6.7768   3.6618   7.6431   4.4237   24.320   7.0936   25.592   7.8757 -1.272068 10.59933 
1 1 1   15   42    5 o   55.433   3.1261   32.596   2.3580   35.804   4.2424   28.582   5.3084   58.957   3.5979   51.910   5.1131 7.047447 6.252119 
1 1 1   15   42    6 o   26.225   5.0942   7.6966   1.8045   6.8229   2.8078   9.2682   5.0504   24.704   5.7797   27.746   8.3905 -3.041332 10.18847 
1 1 1   15   42    7 o   14.803   4.3124   1.2020   0.7849   0.6574   0.9492   3.8031   4.5343   9.4370   3.6044   20.169   7.8356 -10.73224 8.624873 
1 1 1   15   42    8 o   20.528   4.4838   3.6213   0.8953   2.6757   1.1028   7.7015   4.7585   15.786   3.5756   25.270   8.2239 -9.484755 8.967568 
1 1 1   15   42    9 o   68.955   2.4550   46.923   1.6684   44.473   2.2333   54.159   6.5956   66.425   1.6811   71.485   4.6132 -5.060539 4.909989 
1 1 1   15   42   10 o   16.171   4.1199   1.8902   1.1529   3.2502   1.4899  -2.7617   5.0964   17.242   4.3244   15.100   7.0137 2.141795 8.239700 
1 1 1   15   42   11 o   30.188   4.2313   8.8077   1.1698   7.3789   1.5022   13.836   5.2869   26.845   2.7979   33.531   7.9867 -6.686186 8.462602 
1 1 1   15   42   12 o   28.747   2.0275   8.4686   0.8225   9.3327   1.7203   7.6769   1.5759   30.154   2.8526   27.341   2.8820 2.812717 4.055037 
1 1 1   15   42   13 o   21.095   2.9486   4.8700   0.8571   3.5604   1.7234   6.1655   1.7050   17.867   4.7428   24.323   3.5048 -6.456474 5.897244 
1 1 1   15   42   14 o   57.783   1.5177   33.812   1.2314   36.053   2.6911   31.921   2.2702   59.488   2.2619   56.078   2.0241 3.409412 3.035316 
1 1 1   15   42   15 o   32.103   2.0619   10.657   0.9340   9.6061   1.8186   11.766   1.9200   30.451   2.9861   33.755   2.8440 -3.304045 4.123765 
1 1 1   15   42   16 o   18.533   3.3136   3.7939   0.9357   1.6650   1.7265   6.3130   2.0429   13.243   4.9083   23.822   4.4530 -10.57859 6.627210 
1 1 1   15   42   17 o   16.407   3.6430   3.0280   0.9585   3.9752   2.0152   2.1688   1.8278   18.460   5.2236   14.355   5.0794 4.105040 7.286087 
1 1 1   15   42   18 o   24.884   3.1272   6.8429   1.0710   6.8721   2.2702   6.8168   2.0275   24.607   4.7836   25.161   4.0291 -0.5534725 6.254302 
1 1 1   15   42   19 o   14.351   3.8425   1.9640   1.0967   2.8262   2.2026   1.1090   2.1842   15.852   5.5793   12.850   5.2851 3.002217 7.685089 
1 1 1   15   42   20 o   15.150   3.8090   2.1794   1.1215   4.4851   2.4177   0.1843   2.0920   19.027   5.8156   11.273   4.9205 7.753732 7.617928 
1 1 1   15   42   21 o   25.957   3.2851   7.7470   1.1743   8.5064   2.3409   6.9827   2.3562   27.650   4.2331   24.265   5.0247 3.384390 6.570155 
1 1 1   15   42   22 o   15.946   4.1388   3.0021   1.2595   4.1103   2.5313   1.9046   2.5068   17.820   5.9981   14.071   5.7044 3.748808 8.277522 
1 1 1   15   42   23 o   10.914   3.4675  -0.2555   1.1010  -1.0045   2.6880   0.2642   1.8647   11.104   5.1329   10.725   4.6634 0.3789902 6.934968 
1 1 1   15   42   24 o   11.836   3.5576   0.7408   1.0595  -0.0215   2.3685   1.3578   1.9169   11.293   5.0617   12.378   5.0005 -1.084341 7.115185 
1 1 1   15   42   25 o   18.957   3.6972   4.7298   1.0972   2.9000   2.7802   5.9228   1.8125   15.412   6.0971   22.502   4.1838 -7.090096 7.394460 
1 1 1   15   43    0 o   42.097   3.8987   18.974   2.3187   17.787   4.5005   20.235   4.7831   40.735   5.5241   43.459   5.5030 -2.724373 7.797361 
1 1 1   15   43    1 o   14.203   4.4729  -0.4099   1.6691   0.0922   2.6112  -1.2995   4.6264   12.898   5.5619   15.508   7.0066 -2.610056 8.945748 
1 1 1   15   43    2 o   44.538   3.7988   21.110   2.2938   20.521   3.9168   21.943   5.5357   44.260   4.4247   44.815   6.1763 -0.5541611 7.597648 
1 1 1   15   43    3 o   13.148   4.3145  -3.1372   1.9889  -0.8110   3.6280  -5.9597   4.4022   14.063   6.2849   12.233   5.9127 1.830713 8.628988 
1 1 1   15   43    4 o   35.435   3.7107   12.848   1.7352   10.568   2.7433   16.773   4.7217   31.740   4.3215   39.129   6.0334 -7.389580 7.421425 
1 1 1   15   43    5 o   29.818   5.0441   10.537   2.0799   11.326   3.6803   9.5109   4.7831   31.722   6.0188   27.913   8.0962 3.808477 10.08829 
1 1 1   15   43    6 o   22.963   5.3508   5.8529   2.2107   8.6753   3.9936   2.3531   4.9521   27.028   7.2403   18.897   7.8804 8.131161 10.70153 
1 1 1   15   43    7 o   52.705   2.2913   28.554   1.7034   29.801   3.5942   27.430   3.2379   53.749   3.3435   51.662   3.1337 2.086781 4.582521 
1 1 1   15   43    8 o   30.539   3.7373   8.7263   0.9210   7.5817   1.1459   13.415   4.6940   27.361   2.0940   33.717   7.1752 -6.356457 7.474508 
1 1 1   15   43    9 o   24.523   4.3481   5.9918   1.0221   5.2654   1.2995   8.6692   4.7892   22.662   2.8670   26.383   8.2100 -3.720688 8.696174 
1 1 1   15   43   10 o   14.722   4.4507   1.0784   1.1131   0.5775   1.4531   2.7187   4.7585   10.639   4.3323   18.805   7.7760 -8.165931 8.901370 
1 1 1   15   43   11 o   23.895   4.3549   6.7338   1.1834   7.3451   1.5514   4.7677   4.9889   26.723   2.9027   21.067   8.2119 5.655870 8.709826 
1 1 1   15   43   12 o   14.267   4.4039   0.8514   1.1628   0.6666   1.5237   1.4469   4.9091   10.952   4.4443   17.581   7.6043 -6.628897 8.807824 
1 1 1   15   43   13 o   27.099   2.6766   7.7826   1.0161   7.2038   2.1320   8.3098   1.9415   26.009   4.0984   28.188   3.4438 -2.178768 5.353241 
1 1 1   15   43   14 o   22.524   2.9377   5.4961   0.8871   5.7201   2.0828   5.3299   1.5452   22.511   4.7716   22.537   3.4282 -0.2593040E-01 5.875440 
1 1 1   15   43   15 o   23.622   3.1076   6.0983   1.0132   5.1825   1.8739   7.1762   2.2057   21.483   4.5055   25.760   4.2812 -4.276661 6.215162 
1 1 1   15   43   16 o   12.181   3.5001   0.4536   1.0432  -1.7572   2.5805   1.9538   1.7510   10.556   4.9368   13.806   4.9629 -3.250084 7.000165 
1 1 1   15   43   17 o   13.810   3.7504   1.7526   1.0293   1.7879   2.1565   1.7203   1.9692   13.998   5.4108   13.621   5.1947 0.3763437 7.500795 
1 1 1   15   43   18 o   11.922   3.8577  -0.3573   1.2230  -0.4762   1.8125  -0.1106   3.7601   9.8097   4.4113   14.034   6.3299 -4.224192 7.715370 
1 1 1   15   43   19 o   12.822   3.9736  -0.4595   1.5037   1.8033   2.4791  -3.9475   3.8216   14.190   5.7056   11.455   5.5320 2.735125 7.947147 
1 1 1   15   43   20 o   16.172   4.0572   2.9266   1.2181   4.6111   2.5467   1.3824   2.3347   19.054   5.9983   13.289   5.4647 5.765310 8.114371 
1 1 1   15   43   21 o   18.158   4.0171   4.1480   1.2173   2.4515   2.4269   5.8552   2.4422   14.848   5.7398   21.469   5.6216 -6.621564 8.034188 
1 1 1   15   43   22 o   26.625   3.2756   8.1798   1.1975   7.4404   2.1903   9.0716   2.6419   25.678   4.2649   27.571   4.9729 -1.892580 6.551262 
1 1 1   15   43   23 o   16.876   3.9949   3.6475   1.1129   3.7847   2.5190   3.5389   1.9937   17.004   5.9684   16.748   5.3118 0.2564449 7.989805 
1 1 1   15   43   24 o   18.546   3.3305   4.0998   0.9745   7.3175   2.1688   1.4746   1.7695   24.772   4.5475   12.320   4.8672 12.45182 6.661042 
1 1 1   15   44    0 o   16.830   4.7447   0.2918   1.9999   5.2470   3.9936  -4.6787   4.0059   21.595   7.5211   12.065   5.7864 9.530155 9.489440 
1 1 1   15   44    1 o   29.729   4.7753   10.257   1.9640   9.0808   3.7663   11.538   4.1042   27.881   6.8046   31.577   6.7016 -3.696428 9.550575 
1 1 1   15   44    2 o   45.301   3.3084   21.127   2.0543   16.961   3.4499   27.261   5.0780   40.155   4.2956   50.448   5.0330 -10.29229 6.616881 
1 1 1   15   44    3 o   32.365   4.2634   11.991   1.8661   8.3866   3.8185   15.437   3.6495   26.654   7.0525   38.077   4.7923 -11.42293 8.526707 
1 1 1   15   44    4 o   37.373   3.4616   14.918   1.8282   15.790   3.7140   14.073   3.6004   38.482   4.8257   36.264   4.9641 2.218315 6.923113 
1 1 1   15   44    5 f   17.817   4.6264   2.6400   1.6145   4.3039   2.4269  -0.6666   4.8230   19.564   5.7963   16.070   7.2123 3.494274 9.252764 
1 1 1   15   44    6 o   26.340   5.2476   8.4662   2.1302   10.515   3.8001   5.8522   4.8476   30.107   6.4960   22.573   8.2433 7.533413 10.49523 
1 1 1   15   44    7 o   16.228   4.8627   0.5419   2.0492   2.8846   3.5051  -2.7556   4.9336   17.723   6.8884   14.734   6.8655 2.989032 9.725497 
1 1 1   15   44    8 o   20.850   4.1831   4.5571   0.7679   4.6602   0.9093   3.9967   4.9398   21.430   2.1216   20.269   8.0928 1.160837 8.366297 
1 1 1   15   44    9 o   28.962   3.4919   8.9098   0.9759   8.5647   1.3210   9.8857   3.7355   29.010   2.2767   28.913   6.6024 0.9734344E-01 6.983876 
1 1 1   15   44   10 o   13.038   4.1985   0.1445   1.0659   0.1137   1.3640   0.2550   4.8783   9.5102   4.0580   16.565   7.3513 -7.054959 8.396908 
1 1 1   15   44   11 o   29.460   4.3694   8.8236   1.1622   7.6278   1.4868   13.105   5.3238   27.235   2.7297   31.685   8.3016 -4.449680 8.738846 
1 1 1   15   44   12 o   17.745   4.6138   3.0333   1.2442   3.2502   1.6189   2.3132   5.3760   16.994   4.6360   18.497   7.9785 -1.502995 9.227564 
1 1 1   15   44   13 f   17.197   4.3875   3.0552   1.2036   2.9860   1.7111   3.2195   4.0581   16.268   4.8767   18.126   7.2951 -1.858107 8.774968 
1 1 1   15   44   14 o   23.455   3.0156   6.0458   0.9687   7.8766   2.0767   4.4452   1.8155   27.155   3.8237   19.755   4.6642 7.399923 6.031258 
1 1 1   15   44   15 o   10.808   3.6087  -2.3486   1.3856  -0.7834   2.1535  -5.1732   3.8861   10.431   4.7392   11.185   5.4435 -0.7539434 7.217457 
1 1 1   15   44   16 o   32.254   2.6688   11.095   1.2136   12.156   2.5835   10.156   2.2886   33.667   3.8369   30.841   3.7104 2.826155 5.337499 
1 1 1   15   44   17 o   12.989   4.0576   0.1736   1.4361   0.8970   2.3439  -0.9708   3.7079   12.757   5.3760   13.222   6.0791 -0.4647722 8.115244 
1 1 1   15   44   18 o   18.049   4.0284   3.9770   1.1383   4.2301   2.5467   3.7724   2.0582   18.423   6.0163   17.674   5.3587 0.7495060 8.056788 
1 1 1   15   44   19 o   16.133   3.9059   3.1160   1.0741   3.0628   2.2610   3.1642   2.0459   16.038   5.6519   16.228   5.3925 -0.1901722 7.811728 
1 1 1   15   44   20 o   13.891   4.0177   0.7191   1.4209   2.9000   2.0675  -4.0735   4.5435   15.525   5.4110   12.258   5.9404 3.266903 8.035412 
1 1 1   15   44   21 o   16.035   3.9740   2.8186   1.2461   5.0012   2.4515   0.5622   2.5344   19.692   5.8234   12.377   5.4090 7.315544 7.947920 
1 1 1   15   44   22 o   12.480   3.7643   0.7312   1.2259  -0.6820   2.6081   1.9845   2.3132   11.102   5.1019   13.858   5.5364 -2.755876 7.528696 
1 1 1   15   44   23 o   18.449   4.3483   4.6673   1.3471   3.8646   2.6972   5.4682   2.6911   16.974   6.1537   19.923   6.1450 -2.948772 8.696555 
1 1 1   15   45    0 o   14.046   4.6122  -2.8001   2.2276  -1.0168   4.1533  -4.8630   4.8046   14.697   6.6394   13.396   6.4036 1.300660 9.224339 
1 1 1   15   45    1 o   16.231   4.9574   0.7829   2.0572   0.7926   3.7325   0.7711   4.5834   15.610   6.6885   16.851   7.3189 -1.240486 9.914738 
1 1 1   15   45    2 o   24.424   4.9999   6.7273   1.7195   4.9091   2.7464   9.7720   4.5988   20.702   6.1727   28.147   7.8673 -7.445301 9.999810 
1 1 1   15   45    3 o   28.110   5.3096   9.6322   2.1468   9.8273   3.9782   9.4034   4.6633   28.725   6.9828   27.494   8.0005 1.231192 10.61917 
1 1 1   15   45    4 o   19.149   5.4408   3.2141   2.1125   2.2057   3.4314   4.8292   5.4958   16.730   6.7186   21.568   8.5597 -4.837570 10.88154 
1 1 1   15   45    5 o   23.182   5.3253   6.4716   1.9916   6.5741   3.5881   6.3437   4.4759   23.416   7.0704   22.948   7.9651 0.4681816 10.65057 
1 1 1   15   45    6 o   14.494   4.5593   0.0145   1.7029   0.0584   2.6481  -0.0645   4.7708   12.736   5.5478   16.253   7.2367 -3.516875 9.118561 
1 1 1   15   45    7 o   24.558   4.9034   7.3267   1.8208   5.7416   3.8676   8.7368   3.4406   21.909   7.4142   27.208   6.4190 -5.298998 9.806857 
1 1 1   15   45    8 o   17.675   5.1505   2.1258   2.1357   3.6096   3.6372   0.0154   5.1732   18.624   7.0724   16.727   7.4893 1.896801 10.30091 
1 1 1   15   45    9 o   36.745   4.1325   14.167   1.0989   13.360   1.3548   17.630   5.8184   36.309   1.8656   37.180   8.0518 -0.8711281 8.265056 
1 1 1   15   45   10 o   13.298   3.9643   0.9532   0.9828   1.1704   1.3056   0.2918   3.9752   11.470   4.2648   15.126   6.6838 -3.655955 7.928578 
1 1 1   15   45   11 o   39.103   4.4010   17.023   1.3099   16.395   1.6497   19.443   6.3590   40.127   2.0555   38.079   8.5587 2.048073 8.802067 
1 1 1   15   45   12 o   21.109   4.3617   5.1500   1.2170   4.9828   1.7203   5.5542   4.1595   21.185   4.2098   21.033   7.6403 0.1517506 8.723313 
1 1 1   15   45   13 o   12.592   4.1167  -0.4800   1.2285   0.5622   1.5636  -4.3008   5.7323   10.737   4.4496   14.448   6.9275 -3.710996 8.233397 
1 1 1   15   45   14 o   38.748   3.4676   13.625   1.4650   9.0993   1.9538   27.187   5.8552   29.406   3.3221   48.091   6.0877 -18.68451 6.935155 
1 1 1   15   45   15 o   14.668   4.0434   1.1451   1.3759   3.2563   2.0582  -3.1119   4.1503   16.710   5.4069   12.625   6.0134 4.085647 8.086755 
1 1 1   15   45   16 o   23.951   2.9881   6.3695   0.9826   6.8966   2.1504   5.9259   1.8094   24.555   4.5497   23.346   3.8751 1.208521 5.976296 
1 1 1   15   45   17 o   35.163   2.3852   13.278   1.1687   13.950   2.1780   12.500   2.5221   36.369   2.9943   33.957   3.7136 2.412067 4.770460 
1 1 1   15   45   18 o   22.054   3.6354   5.8211   1.1255   8.3282   2.5344   3.8185   2.0244   26.483   4.9682   17.625   5.3087 8.858234 7.270822 
1 1 1   15   45   19 o   13.783   3.8353   1.7717   1.1219   2.8600   2.3347   0.7649   2.1596   15.558   5.7170   12.007   5.1141 3.551936 7.670588 
1 1 1   15   45   20 o   12.270   3.7983   0.2567   1.3032  -1.2042   2.8355   1.4991   2.4115   11.177   5.2070   13.363   5.5312 -2.185810 7.596513 
1 1 1   15   45   21 o   18.021   3.9821   4.1818   1.1237   3.4591   2.0859   5.0258   2.4361   16.523   5.4449   19.520   5.8122 -2.996861 7.964189 
1 1 1   15   45   22 o   15.122   4.2280   1.8011   1.5738   4.1042   2.3992  -2.5897   4.5742   17.537   5.8395   12.707   6.1158 4.830405 8.455976 
1 1 1   15   46    0 f   22.152   5.3973   5.7764   2.0921   6.8075   3.7509   4.4759   4.7309   23.704   7.2435   20.601   8.0036 3.102932 10.79468 
1 1 1   15   46    1 o   33.860   5.0108   13.669   2.3297   14.349   4.2424   12.841   5.1671   35.812   5.9232   31.907   8.0838 3.904552 10.02159 
1 1 1   15   46    2 o   35.233   4.7383   14.488   2.2594   14.549   4.0550   14.411   5.1026   36.249   5.5934   34.218   7.6499 2.031002 9.476626 
1 1 1   15   46    3 o   23.107   4.9620   4.9441   1.6220   1.2319   2.3194   13.578   5.3944   13.615   5.5003   32.599   8.2602 -18.98395 9.923903 
1 1 1   15   46    4 f   26.582   5.2003   8.8931   2.1646   11.551   3.8308   5.4405   4.9766   31.447   6.3133   21.717   8.2652 9.729958 10.40052 
1 1 1   15   46    5 o   15.641   4.6199   1.4358   1.7113   1.9907   3.4836   0.9001   3.3638   16.357   6.6922   14.925   6.3708 1.431971 9.239721 
1 1 1   15   46    6 o   15.980   5.0107   0.0392   2.2721   1.5176   3.9045  -2.0183   5.4344   16.309   6.9089   15.652   7.2593 0.6577206 10.02147 
1 1 1   15   46    7 o   45.182   4.2094   24.823   2.2226   30.444   3.7724   16.764   5.4098   53.868   3.5016   36.496   7.6561 17.37143 8.418821 
1 1 1   15   46    8 o   20.404   5.4438   4.8194   2.1033   3.6188   3.6956   6.4051   4.8814   18.411   7.0901   22.397   8.2627 -3.986881 10.88767 
1 1 1   15   46    9 o   28.022   4.4755   8.9507   0.9463   8.7275   1.1489   9.9932   5.3668   29.299   1.9607   26.745   8.7337 2.553463 8.951094 
1 1 1   15   46   10 o   14.338   4.5560   0.0410   1.4718  -1.4100   2.0828   3.5359   5.0166   9.6392   4.4797   19.038   7.9348 -9.398335 9.112042 
1 1 1   15   46   11 o   49.529   3.2541   22.590   1.5389   18.079   1.9784   38.385   6.9274   41.961   2.3574   57.097   6.0663 -15.13642 6.508247 
1 1 1   15   46   12 o   23.034   4.4065   6.6169   1.4330   7.9012   1.9446   3.0198   5.4467   27.302   3.5612   18.766   8.0614 8.536341 8.812944 
1 1 1   15   46   13 o   16.573   4.7008   2.4149   1.4067   2.7371   1.8678   1.4316   5.6986   15.575   5.1523   17.572   7.8641 -1.997021 9.401593 
1 1 1   15   46   14 o   15.681   4.2570   1.1070   1.3968  -2.1780   2.2333   6.5925   3.7294   9.2716   4.4138   22.091   7.2805 -12.81980 8.513976 
1 1 1   15   46   15 o   12.527   4.0583  -1.2982   1.4415   1.0168   1.8616  -9.2406   6.3867   12.009   4.8992   13.044   6.4712 -1.035240 8.116532 
1 1 1   15   46   16 o   23.066   4.2882   7.0571   1.6546   9.5539   2.5375   2.3777   4.7555   29.233   4.3401   16.899   7.3971 12.33360 8.576386 
1 1 1   15   46   17 o   11.580   3.8519  -2.0019   1.6460  -0.5622   2.8232  -4.0151   3.9475   11.746   5.3602   11.414   5.5332 0.3318605 7.703768 
1 1 1   15   46   18 o   12.999   3.7811   1.3398   1.1184   1.1766   2.3869   1.4838   2.1043   12.974   5.4442   13.024   5.2484 -0.5002594E-01 7.562145 
1 1 1   15   46   19 o   27.692   3.2515   8.9688   1.2397   10.131   2.5375   7.8582   2.4238   29.847   4.2508   25.537   4.9212 4.309505 6.502921 
1 1 1   15   46   20 o   19.030   3.8396   4.5997   1.2946   1.2902   2.8078   7.4312   2.4023   13.445   5.7822   24.616   5.0532 -11.17103 7.679146 
1 1 1   15   46   21 o   12.877   3.9895   0.8473   1.4030   1.6681   2.7771   0.0092   2.8355   13.732   5.8224   12.022   5.4556 1.709611 7.978952 
1 1 1   15   47    0 o   62.969   3.1774   42.798   2.8090   44.891   5.3760   40.507   5.8829   64.924   4.1402   61.014   4.8209 3.910431 6.354753 
1 1 1   15   47    1 o   13.994   4.6415  -3.3643   2.1909  -6.5219   3.7601   1.0445   5.2500   10.479   5.1608   17.509   7.7161 -7.029131 9.282912 
1 1 1   15   47    2 o   18.444   5.0745   3.2316   1.9807   1.3640   4.1779   4.9152   3.7663   16.467   7.0665   20.422   7.2847 -3.955706 10.14904 
1 1 1   15   47    3 o   15.959   4.8517   0.7259   1.9746  -1.4438   3.4959   3.5420   4.5373   12.892   5.9171   19.026   7.6904 -6.134625 9.703308 
1 1 1   15   47    4 o   16.132   4.7794   1.7991   1.6959   1.8002   2.6388   1.7971   4.7462   14.838   5.9179   17.427   7.5066 -2.589252 9.558775 
1 1 1   15   47    5 o   15.045   4.7436  -1.1226   2.2119   2.1289   3.8093  -5.6248   5.2746   16.690   6.9328   13.400   6.4763 3.290043 9.487108 
1 1 1   15   47    6 o   43.784   4.1398   21.901   2.5459   18.361   4.7524   25.986   5.4835   39.893   5.9564   47.674   5.7510 -7.781353 8.279661 
1 1 1   15   47    7 o   21.020   5.5738   5.3391   2.2963   6.4235   3.9506   3.8339   5.4835   22.367   7.4933   19.673   8.2534 2.694086 11.14754 
1 1 1   15   47    8 o   21.039   5.5865   5.5293   2.3067   6.8936   4.4237   4.0427   4.8200   22.742   7.9162   19.335   7.8848 3.406834 11.17296 
1 1 1   15   47    9 o   21.617   4.7562   5.6560   1.8715   8.1469   2.9245   1.2288   5.1978   26.160   5.7459   17.073   7.5810 9.086819 9.512470 
1 1 1   15   47   10 o   22.902   4.5792   6.0030   1.1470   5.8890   1.4469   6.4389   5.5327   23.752   3.0459   22.051   8.6371 1.701044 9.158429 
1 1 1   15   47   11 o   11.951   4.0597  -2.2826   1.5738  -1.1182   2.1965  -5.2255   5.5511   10.175   4.6785   13.727   6.6359 -3.552236 8.119341 
1 1 1   15   47   12 o   15.804   4.8996   1.5105   1.4010   0.1198   1.8432   5.9167   5.8399   10.659   4.6356   20.949   8.6334 -10.29018 9.799211 
1 1 1   15   47   13 o   10.636   3.5445  -2.2293   1.3769  -0.6390   2.2272  -4.8046   3.6065   10.623   4.8245   10.649   5.1939 -0.2565670E-01 7.088939 
1 1 1   15   47   14 o   20.850   5.0820   5.4847   1.5712   5.1118   2.1135   6.5649   6.1225   20.639   5.1349   21.062   8.7715 -0.4235134 10.16398 
1 1 1   15   47   15 o   24.571   4.4173   8.5261   1.5054   10.104   1.9876   3.6004   6.2054   30.739   3.2330   18.402   8.2219 12.33652 8.834700 
1 1 1   15   47   16 o   7.6219   3.6363  -1.6067   1.5299  -1.6067   1.5299  ?   ?    7.6219   3.6363  ?   ?       ?      ? 
1 1 1   15   47   17 o   14.057   5.6140   1.9323   2.3777   1.9323   2.3777  ?   ?    14.057   5.6140  ?   ?       ?      ? 
1 1 1   15   47   18 o   25.003   3.5679   7.8673   1.2701   12.107   2.6112   3.8523   2.4730   32.826   3.9774   17.179   5.9246 15.64617 7.135872 
1 1 1   15   47   19 o   15.671   4.1310   2.8048   1.3235   0.9462   2.7310   4.5527   2.5682   12.940   5.6354   18.402   6.0416 -5.461939 8.261941 
1 1 1   15   47   20 o   12.581   4.0065   0.3208   1.3951   1.1735   2.0244  -1.5698   4.4882   12.114   5.0444   13.048   6.2258 -0.9335775 8.012932 
1 1 1   15   48    0 o   16.857   4.8366   1.6331   1.9668   4.9490   3.9260  -1.6957   3.9414   20.291   7.4176   13.422   6.2088 6.868801 9.673191 
1 1 1   15   48    1 o   36.269   4.8810   16.435   2.3523   19.366   4.2639   12.829   5.2470   41.698   5.1129   30.841   8.3160 10.85720 9.762060 
1 1 1   15   48    2 o   21.444   5.2156   5.0450   2.2691   9.2436   4.1349  -0.0614   5.0289   26.752   7.4543   16.135   7.2967 10.61662 10.43112 
1 1 1   15   48    3 f   14.044   4.5861  -1.6339   2.1235  -0.1321   3.6127  -3.7755   5.1517   14.064   6.2787   14.024   6.6864 0.4014492E-01 9.172272 
1 1 1   15   48    4 o   22.229   5.6170   6.3285   2.3543   8.0886   4.1503   4.0212   5.4405   24.739   7.6315   19.720   8.2441 5.019066 11.23407 
1 1 1   15   48    5 o   15.570   4.4388   1.5597   1.6343   3.4683   2.8140  -1.0844   3.8984   17.466   6.2901   13.674   6.2646 3.791505 8.877516 
1 1 1   15   48    6 o   16.263   5.0120   0.2198   2.3587   3.5420   4.0980  -4.2854   5.5572   18.299   7.3449   14.227   6.8216 4.071612 10.02402 
1 1 1   15   48    7 o   17.569   5.2570   2.0863   2.3207   3.7847   3.7970  -0.5837   5.9689   18.446   7.1695   16.692   7.6905 1.753880 10.51402 
1 1 1   15   48    8 o   25.349   4.7464   7.9854   1.9966   13.738   4.1411   2.6296   3.8554   33.626   6.3883   17.072   7.0216 16.55454 9.492833 
1 1 1   15   48    9 o   24.181   5.8225   8.1539   2.3242   6.9366   3.9936   9.8488   5.5603   22.729   7.5340   25.632   8.8796 -2.903446 11.64508 
1 1 1   15   48   10 o   14.379   4.3071   1.4684   0.9796   1.3701   1.2134   1.8801   5.0842   11.664   4.1375   17.094   7.5556 -5.430422 8.614298 
1 1 1   15   48   11 o   19.683   4.3988   4.6322   1.2443   5.0104   1.6466   3.4621   5.0934   21.125   4.0415   18.241   7.8144 2.883957 8.797600 
1 1 1   15   48   12 o   27.992   4.0307   9.1128   1.2965   8.3743   1.8862   10.737   4.1472   27.990   3.3694   27.995   7.3235 -0.4779816E-02 8.061385 
1 1 1   15   48   13 o   14.278   4.5072   0.8839   1.5231   1.2933   2.0767  -0.2427   5.7139   12.747   5.1830   15.810   7.3753 -3.063137 9.014359 
1 1 1   15   48   14 o   12.769   4.1687  -0.5097   1.5194   0.7557   2.0675  -4.0182   5.7323   11.806   5.0154   13.732   6.6602 -1.925848 8.337421 
1 1 1   15   48   15 o   12.959   4.2814  -0.3288   1.5503  -0.1782   2.1842  -0.6973   5.3422   10.898   4.8732   15.019   7.0409 -4.121479 8.562818 
1 1 1   15   48   16 o   19.024   4.6662   4.6437   1.6746   5.8859   2.3839   1.7111   5.6279   21.582   5.5045   16.465   7.5363 5.117258 9.332483 
1 1 1   15   48   17 o   11.821   5.4152  -0.4854   2.9123  -0.4854   2.9123  ?   ?    11.821   5.4152  ?   ?       ?      ? 
1 1 1   15   48   18 o   8.1478   3.8204  -1.1551   1.5759  -1.1551   1.5759  ?   ?    8.1478   3.8204  ?   ?       ?      ? 
1 1 1   15   48   19 o   15.321   4.0366   2.7864   1.2659   1.0107   2.6388   4.4237   2.4330   12.683   5.5313   17.960   5.8805 -5.277225 8.073113 
1 1 1   15   49    0 o   32.416   5.9133   14.492   2.6807   14.300   4.5742   14.764   6.4758   33.686   7.0203   31.145   9.5176 2.541084 11.82658 
1 1 1   15   49    1 o   14.898   4.8245  -2.1603   2.2667  -6.3406   3.9475   3.4775   5.3238   10.764   5.2967   19.033   8.0653 -8.268909 9.649039 
1 1 1   15   49    2 o   13.667   4.5966  -3.1916   2.3418  -3.9936   4.1564  -2.1565   5.3637   12.268   5.8865   15.066   7.0614 -2.798036 9.193159 
1 1 1   15   49    3 o   13.748   4.4559  -1.6548   2.0239  -4.2639   4.1134   0.8724   3.9844   12.056   5.8018   15.440   6.7647 -3.384567 8.911860 
1 1 1   15   49    4 o   24.865   5.4646   8.2530   2.3852   11.655   4.3254   4.0704   5.3176   30.114   7.2566   19.616   8.1723 10.49743 10.92911 
1 1 1   15   49    5 o   22.443   5.4808   6.5888   2.2517   8.5862   4.0397   4.0735   5.0872   25.475   7.4571   19.412   8.0343 6.063152 10.96163 
1 1 1   15   49    6 o   14.905   4.7471   0.2464   1.9433   0.9277   2.9522  -1.0660   5.6863   13.897   5.9513   15.912   7.3975 -2.014275 9.494257 
1 1 1   15   49    7 o   21.196   5.6947   5.7351   2.5862   8.3098   4.4390   2.1412   6.1962   24.230   7.9430   18.162   8.1624 6.067524 11.38934 
1 1 1   15   49    8 f   20.468   5.8768   5.0991   2.5521   1.6835   4.2056   10.371   6.4911   16.039   6.9891   24.897   9.4500 -8.857414 11.75368 
1 1 1   15   49    9 o   19.366   5.2989   4.8541   2.0698   5.7723   4.2547   3.9844   4.0305   20.494   7.6833   18.239   7.2993 2.255409 10.59774 
1 1 1   15   49   10 o   20.114   5.5932   5.5439   2.2930   4.8323   4.0673   6.4635   5.2562   19.194   7.4285   21.035   8.3638 -1.840397 11.18643 
1 1 1   15   49   11 o   17.588   4.8601   3.1907   1.1869   2.0459   1.5176   7.2991   5.4467   13.564   4.6442   21.611   8.5388 -8.046519 9.720122 
1 1 1   15   49   12 o   17.568   4.8922   3.6854   1.4960   3.1334   2.0521   5.1702   5.5204   16.027   5.4006   19.108   8.1590 -3.081831 9.784433 
1 1 1   15   49   13 o   22.034   5.2700   5.5539   1.5587   2.1228   2.1197   15.087   5.8890   14.099   5.3859   29.969   9.0599 -15.86933 10.53992 
1 1 1   15   49   14 o   22.482   5.6093   6.0460   1.5468   3.2225   1.9968   15.750   6.8628   16.242   5.3273   28.721   9.8731 -12.47894 11.21867 
1 1 1   15   49   15 o   14.925   4.5721   1.9637   1.5662   1.8155   2.2733   2.2917   5.0350   13.571   5.4608   16.279   7.3345 -2.707317 9.144130 
1 1 1   15   49   16 o   12.267   4.0430  -0.1360   1.3465   0.0553   1.8586  -0.6390   4.8875   10.330   4.5668   14.205   6.6730 -3.874491 8.086049 
1 1 1   15   49   17 o   17.711   5.8095   4.1871   2.3747   4.1871   2.3747  ?   ?    17.711   5.8095  ?   ?       ?      ? 
1 1 1   15   50    0 o   23.916   5.0671   6.9596   2.4270   13.053   4.3407  -0.7680   5.5050   31.953   6.9848   15.880   7.3425 16.07282 10.13415 
1 1 1   15   50    1 o   14.157   4.5686  -0.6259   2.0304   0.2304   4.2301  -1.4162   3.9045   15.008   6.7446   13.305   6.1642 1.703171 9.137112 
1 1 1   15   50    2 o   17.071   4.9252   0.6778   2.3263   5.7047   3.8492  -7.0011   5.8798   20.795   7.3698   13.347   6.5358 7.447762 9.850458 
1 1 1   15   50    3 o   16.995   5.1699   1.8330   2.3379   3.8031   3.9352  -1.0506   5.7600   18.177   7.2340   15.814   7.3880 2.363040 10.33983 
1 1 1   15   50    4 f   15.080   4.8141  -0.7320   2.3390   2.5037   4.2086  -4.7800   5.2654   16.846   7.1563   13.315   6.4412 3.531021 9.628127 
1 1 1   15   50    5 o   21.310   5.3344   5.6218   2.3637   10.168   4.4698   0.5192   5.0166   26.726   7.8506   15.894   7.2244 10.83135 10.66884 
1 1 1   15   50    6 o   12.888   4.4192  -4.2715   2.3797  -4.8015   4.1533  -3.5604   5.5726   11.602   5.6404   14.174   6.8046 -2.572192 8.838345 
1 1 1   15   50    7 o   21.047   5.0142   5.9431   1.7976   6.5219   2.8539   4.9582   4.8568   22.624   6.1478   19.469   7.9230 3.154535 10.02844 
1 1 1   15   50    8 o   13.434   4.2316  -0.8008   1.6927   1.8186   2.4207  -6.8905   5.6279   14.070   5.6460   12.799   6.3047 1.270425 8.463273 
1 1 1   15   50    9 o   17.418   5.2228   3.2504   2.0846   3.3853   3.0904   2.9706   6.4051   16.786   6.4797   18.049   8.1929 -1.262861 10.44553 
1 1 1   15   50   10 o   14.489   4.8322  -1.0255   2.3954  -3.3024   4.0335   2.3040   5.8982   11.893   5.7286   17.085   7.7837 -5.192651 9.664493 
1 1 1   15   50   11 o   14.954   4.4415   1.7736   1.3675   2.2948   1.8125   0.1720   5.5695   14.220   5.0554   15.688   7.3041 -1.467463 8.882957 
1 1 1   15   50   12 o   16.323   4.6083   2.8076   1.3252   2.7464   1.7510   2.9983   5.4497   15.211   4.9887   17.435   7.7497 -2.224399 9.216535 
1 1 1   15   50   13 o   10.977   3.7149  -2.5152   1.4295  -0.1229   1.8954  -9.8550   5.8153   10.212   4.5537   11.742   5.8708 -1.530077 7.429841 
1 1 1   15   50   14 o   14.312   4.6281   1.2939   1.3946   1.0936   1.7572   2.0644   6.7584   11.683   4.7619   16.940   7.9374 -5.257697 9.256249 
1 1 1   15   50   15 o   24.159   5.5812   6.4751   1.5666   1.8125   1.9999   23.335   7.2315   13.215   5.1890   35.102   9.8830 -21.88767 11.16243 
1 1 1   15   50   16 o   16.867   5.5521   3.7601   2.1688   3.7601   2.1688  ?   ?    16.867   5.5521  ?   ?       ?      ? 
1 1 1   15   51    0 o   18.134   5.4639   3.4968   2.4657   3.4652   4.8292   3.5297   5.0381   18.049   7.6664   18.219   7.7873 -0.1701374 10.92777 
1 1 1   15   51    1 o   16.922   5.0640   2.5808   2.1335   3.8830   4.1564   1.2073   4.3837   18.136   7.3482   15.708   6.9699 2.428715 10.12798 
1 1 1   15   51    2 o   14.690   4.7914  -1.3483   2.3070  -4.8568   4.1718   2.9921   5.1610   11.591   5.6407   17.788   7.7468 -6.197258 9.582844 
1 1 1   15   51    3 o   17.929   5.4857   2.7715   2.6761   5.0166   4.8015  -0.0553   6.0457   19.496   7.8985   16.362   7.6149 3.134405 10.97143 
1 1 1   15   51    4 o   22.667   5.8191   7.7481   2.5044   9.3788   4.6141   5.8122   5.4774   25.040   8.0949   20.293   8.3618 4.747007 11.63821 
1 1 1   15   51    5 o   13.786   6.3138  -0.4178   3.9567  -0.4178   3.9567  ?   ?    13.786   6.3138  ?   ?       ?      ? 
1 1 1   15   51    6 o   13.971   6.5390  -1.0721   4.5404  -1.0721   4.5404  ?   ?    13.971   6.5390  ?   ?       ?      ? 
1 1 1   15   51    7 o   28.013   7.8516   11.803   4.5742   11.803   4.5742  ?   ?    28.013   7.8516  ?   ?       ?      ? 
1 1 1   15   51    8 o   16.092   5.0256   1.5554   2.3682   3.9014   4.3039  -1.3148   5.2654   17.670   7.3563   14.513   6.8493 3.157169 10.05123 
1 1 1   15   51    9 f   17.909   5.1540   2.8591   2.1545  -1.4746   3.7355   8.7644   5.0903   12.599   5.9030   23.219   8.4503 -10.61903 10.30791 
1 1 1   15   51   10 o   21.128   5.6343   6.9732   2.3340   7.6984   4.3530   6.1348   5.0319   22.260   7.8425   19.995   8.0918 2.265669 11.26864 
1 1 1   15   51   11 f   18.907   5.6571   5.4099   2.6066   5.4712   4.7739   5.3361   5.7416   18.989   7.8123   18.825   8.1841 0.1638622 11.31426 
1 1 1   15   51   12 o   11.611   5.3676  -0.7834   2.9399  -0.7834   2.9399  ?   ?    11.611   5.3676  ?   ?       ?      ? 
1 1 1   15   51   13 o   17.544   5.5506   3.9875   2.1780   3.9875   2.1780  ?   ?    17.544   5.5506  ?   ?       ?      ? 
1 1 1   15   51   14 o   12.555   5.3464   1.1551   2.3593   1.1551   2.3593  ?   ?    12.555   5.3464  ?   ?       ?      ? 
1 1 1   15   52    0 o   18.148   5.2258   2.1680   2.5965   8.3098   4.7339  -5.2931   5.7508   22.948   8.1690   13.349   6.5196 9.598866 10.45167 
1 1 1   15   52    1 o   13.893   4.5173  -0.2814   2.0381  -1.0445   4.1165   0.4669   4.0366   13.396   6.2535   14.389   6.5206 -0.9932289 9.034626 
1 1 1   15   52    2 o   12.586   4.0503  -0.2660   1.5538  -1.2933   3.8369   0.4332   2.6112   12.803   5.9957   12.369   5.4472 0.4348164 8.100656 
1 1 1   15   52    3 o   20.264   5.6435   6.1818   2.5106   7.8121   4.4267   4.0458   5.7999   22.315   7.9039   18.214   8.0577 4.101088 11.28710 
1 1 1   15   52    4 o   17.522   5.4656   3.0430   2.7215   5.0995   5.1917   0.7772   5.7201   18.982   8.0001   16.063   7.4493 2.918194 10.93128 
1 1 1   15   52    5 o   16.220   7.1664   2.0982   4.5681   2.0982   4.5681  ?   ?    16.220   7.1664  ?   ?       ?      ? 
1 1 1   15   52    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   52    7 o   18.535   7.6366   4.6633   4.5681   4.6633   4.5681  ?   ?    18.535   7.6366  ?   ?       ?      ? 
1 1 1   15   52    8 o   15.336   6.5127   2.3071   3.4836   2.3071   3.4836  ?   ?    15.336   6.5127  ?   ?       ?      ? 
1 1 1   15   52    9 o   19.758   7.7669   6.1655   4.4851   6.1655   4.4851  ?   ?    19.758   7.7669  ?   ?       ?      ? 
1 1 1   15   52   10 o   15.618   6.9385   2.0552   4.3622   2.0552   4.3622  ?   ?    15.618   6.9385  ?   ?       ?      ? 
1 1 1   15   52   11 o   10.773   5.3057  -5.5357   4.0858  -5.5357   4.0858  ?   ?    10.773   5.3057  ?   ?       ?      ? 
1 1 1   15   52   12 o   14.248   6.4562   1.0844   3.9567   1.0844   3.9567  ?   ?    14.248   6.4562  ?   ?       ?      ? 
1 1 1   15   53    0 o   18.587   5.4344   3.9271   2.5440   6.2515   4.1318   0.2028   6.6202   20.641   7.6033   16.533   7.7666 4.107500 10.86881 
1 1 1   15   53    1 o   16.478   5.3035   1.6771   2.6302   0.7219   4.5957   2.9553   6.1501   15.184   6.9051   17.772   8.0515 -2.588135 10.60691 
1 1 1   15   53    2 o   13.853   4.3632   0.3968   1.6739   3.0013   3.9997  -1.4776   2.8785   16.625   7.0150   11.082   5.1902 5.542630 8.726356 
1 1 1   15   53    3 o   19.066   4.5456   2.0498   2.0989   11.105   4.2025  -6.9857   4.1933   27.610   7.4413   10.521   5.2229 17.08911 9.091251 
1 1 1   15   53    4 f   20.587   5.9352   7.1446   2.7263   6.6939   5.2531   7.6308   5.6678   20.213   8.2351   20.960   8.5492 -0.7477493 11.87041 
1 1 1   15   53    5 o   12.717   6.0757  -2.2303   4.3100  -2.2303   4.3100  ?   ?    12.717   6.0757  ?   ?       ?      ? 
1 1 1   15   53    6 o   26.022   8.2009   11.145   4.7585   11.145   4.7585  ?   ?    26.022   8.2009  ?   ?       ?      ? 
1 1 1   15   53    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   53    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   53    9 o   21.801   7.6829   7.7875   4.1779   7.7875   4.1779  ?   ?    21.801   7.6829  ?   ?       ?      ? 
1 1 1   15   53   10 o   15.654   6.7017   2.8877   3.7417   2.8877   3.7417  ?   ?    15.654   6.7017  ?   ?       ?      ? 
1 1 1   15   54    0 o   22.016   8.1022   8.1469   4.6909   8.1469   4.6909  ?   ?    22.016   8.1022  ?   ?       ?      ? 
1 1 1   15   54    1 o   22.338   5.9675   8.7802   2.5632   8.2944   4.3039   9.4955   6.3375   22.663   7.8159   22.014   9.0197 0.6489754 11.93498 
1 1 1   15   54    2 o   10.798   3.7291  -2.6510   1.5262  -2.5037   4.4513  -2.7279   2.3224   12.720   6.1003   8.8757   4.2909 3.844020 7.458250 
1 1 1   15   54    3 o   14.375   4.5313   1.3678   1.7072   1.9999   4.7555   1.0138   2.6634   15.819   7.1276   12.930   5.5971 2.888482 9.062585 
1 1 1   15   54    4 o   11.475   4.0582  -8.5348   2.6424  -6.4911   4.4421 -11.5353   6.5219   10.948   5.4226   12.002   6.0392 -1.054102 8.116432 
1 1 1   15   54    5 o   17.731   5.4050   4.1145   2.5742   5.8245   4.5281   1.8616   5.9658   19.151   7.7067   16.310   7.5805 2.841488 10.81007 
1 1 1   15   54    6 o   27.363   8.0232   12.257   4.6725   12.257   4.6725  ?   ?    27.363   8.0232  ?   ?       ?      ? 
1 1 1   15   54    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   55    0 o   11.538   5.0068   0.6298   2.1412   0.6298   2.1412  ?   ?    11.538   5.0068  ?   ?       ?      ? 
1 1 1   15   55    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   55    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   55    3 o   14.393   4.5925   0.3711   1.7342   6.9028   4.9920  -3.1058   2.6573   19.511   8.0016   9.2745   4.5097 10.23687 9.184931 
1 1 1   16    0    0 o  281.980   3.6390  795.801   20.515  795.801   20.515  795.801   20.515  281.980   3.6390  281.980   3.6390 0.000000 0.000000 
1 1 1   16    0    1 o  187.403   2.7323  351.492   10.236  351.492   10.236  351.492   10.236  187.403   2.7323  187.403   2.7323 0.000000 0.000000 
1 1 1   16    0    2 f   69.525   1.8077   48.439   2.5098   48.439   2.5098   48.439   2.5098   69.525   1.8077   69.525   1.8077 0.000000 0.000000 
1 1 1   16    0    3 o  167.891   2.5318  282.120   8.4971  282.120   8.4971  282.120   8.4971  167.891   2.5318  167.891   2.5318 0.000000 0.000000 
1 1 1   16    0    4 o  254.288   3.4801  647.230   17.692  647.230   17.692  647.230   17.692  254.288   3.4801  254.288   3.4801 0.000000 0.000000 
1 1 1   16    0    5 o  226.708   3.0888  514.415   13.999  514.415   13.999  514.415   13.999  226.708   3.0888  226.708   3.0888 0.000000 0.000000 
1 1 1   16    0    6 o  156.409   2.4387  244.872   7.6247  244.872   7.6247  244.872   7.6247  156.409   2.4387  156.409   2.4387 0.000000 0.000000 
1 1 1   16    0    7 o   50.356   1.8817   25.467   1.8893   25.467   1.8893   25.467   1.8893   50.356   1.8817   50.356   1.8817 0.000000 0.000000 
1 1 1   16    0    8 o  303.199   4.1320  920.604   25.046  920.604   25.046  920.604   25.046  303.199   4.1320  303.199   4.1320 0.000000 0.000000 
1 1 1   16    0    9 o   26.813   2.6479   7.4004   1.3947   7.4004   1.3947   7.4004   1.3947   26.813   2.6479   26.813   2.6479 0.000000 0.000000 
1 1 1   16    0   10 o   90.491   1.9745   82.022   3.5697   82.022   3.5697   82.022   3.5697   90.491   1.9745   90.491   1.9745 0.000000 0.000000 
1 1 1   16    0   11 f  106.330   2.0602  113.218   4.3776  113.218   4.3776  113.218   4.3776  106.330   2.0602  106.330   2.0602 0.000000 0.000000 
1 1 1   16    0   12 o  112.731   2.0931  127.254   4.7155  127.254   4.7155  127.254   4.7155  112.731   2.0931  112.731   2.0931 0.000000 0.000000 
1 1 1   16    0   13 o   42.124   2.1487   17.888   1.8002   17.888   1.8002   17.888   1.8002   42.124   2.1487   42.124   2.1487 0.000000 0.000000 
1 1 1   16    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0   16 o  192.977   2.9617  372.959   11.425  372.959   11.425  372.959   11.425  192.977   2.9617  192.977   2.9617 0.000000 0.000000 
1 1 1   16    0   17 o  223.364   3.1447  499.691   14.042  499.691   14.042  499.691   14.042  223.364   3.1447  223.364   3.1447 0.000000 0.000000 
1 1 1   16    0   18 o  141.011   2.7113  199.228   7.6401  199.228   7.6401  199.228   7.6401  141.011   2.7113  141.011   2.7113 0.000000 0.000000 
1 1 1   16    0   19 o   6.4409   4.4359  -1.0783   1.7818  -1.0783   1.7818  -1.0783   1.7818   6.4409   4.4359   6.4409   4.4359 0.000000 0.000000 
1 1 1   16    0   20 o   94.636   2.6796   89.887   5.0627   89.887   5.0627   89.887   5.0627   94.636   2.6796   94.636   2.6796 0.000000 0.000000 
1 1 1   16    0   21 o  105.450   2.1184  111.449   4.4636  111.449   4.4636  111.449   4.4636  105.450   2.1184  105.450   2.1184 0.000000 0.000000 
1 1 1   16    0   22 o  215.573   3.3021  466.483   14.229  466.483   14.229  466.483   14.229  215.573   3.3021  215.573   3.3021 0.000000 0.000000 
1 1 1   16    0   23 f   58.481   2.0568   34.379   2.3992   34.379   2.3992   34.379   2.3992   58.481   2.0568   58.481   2.0568 0.000000 0.000000 
1 1 1   16    0   24 o  116.755   2.1368  136.716   4.9859  136.716   4.9859  136.716   4.9859  116.755   2.1368  116.755   2.1368 0.000000 0.000000 
1 1 1   16    0   25 o   7.0061   4.4976   0.1536   1.3824   0.1536   1.3824   0.1536   1.3824   7.0061   4.4976   7.0061   4.4976 0.000000 0.000000 
1 1 1   16    0   26 o  157.947   2.4919  250.543   7.8674  250.543   7.8674  250.543   7.8674  157.947   2.4919  157.947   2.4919 0.000000 0.000000 
1 1 1   16    0   27 o   87.680   1.9800   77.193   3.4683   77.193   3.4683   77.193   3.4683   87.680   1.9800   87.680   1.9800 0.000000 0.000000 
1 1 1   16    0   28 o  116.580   2.2615  136.590   5.2685  136.590   5.2685  136.590   5.2685  116.580   2.2615  116.580   2.2615 0.000000 0.000000 
1 1 1   16    0   29 f   45.715   2.2016   21.138   2.0029   21.138   2.0029   21.138   2.0029   45.715   2.2016   45.715   2.2016 0.000000 0.000000 
1 1 1   16    0   30 o   18.855   5.9735   4.5896   1.9753   4.5896   1.9753   4.5896   1.9753   18.855   5.9735   18.855   5.9735 0.000000 0.000000 
1 1 1   16    0   31 o   6.3850   4.1218   0.1014   1.1858   0.1014   1.1858   0.1014   1.1858   6.3850   4.1218   6.3850   4.1218 0.000000 0.000000 
1 1 1   16    0   32 o   49.941   1.8292   25.172   1.8217   25.172   1.8217   25.172   1.8217   49.941   1.8292   49.941   1.8292 0.000000 0.000000 
1 1 1   16    0   33 o   43.668   2.3714   19.430   2.0582   19.430   2.0582   19.430   2.0582   43.668   2.3714   43.668   2.3714 0.000000 0.000000 
1 1 1   16    0   34 o   32.239   4.0388   11.225   2.5375   11.225   2.5375   11.225   2.5375   32.239   4.0388   32.239   4.0388 0.000000 0.000000 
1 1 1   16    0   35 o   6.2666   4.3853  -1.4807   1.9354  -1.4807   1.9354  -1.4807   1.9354   6.2666   4.3853   6.2666   4.3853 0.000000 0.000000 
1 1 1   16    0   36 o   23.802   4.5112   6.4850   1.9292   6.4850   1.9292   6.4850   1.9292   23.802   4.5112   23.802   4.5112 0.000000 0.000000 
1 1 1   16    0   37 o   26.348   3.8087   7.5203   1.9384   7.5203   1.9384   7.5203   1.9384   26.348   3.8087   26.348   3.8087 0.000000 0.000000 
1 1 1   16    0   38 o   22.911   6.1495   6.7953   2.4299   6.7953   2.4299   6.7953   2.4299   22.911   6.1495   22.911   6.1495 0.000000 0.000000 
1 1 1   16    0   39 o   11.621   7.2234   2.1228   3.2809   2.1228   3.2809   2.1228   3.2809   11.621   7.2234   11.621   7.2234 0.000000 0.000000 
1 1 1   16    1    0 o   96.346   1.4063   91.782   1.8963   78.450   3.4130  108.451   4.2670   88.563   1.9269  104.128   2.0489 -15.56506 2.812630 
1 1 1   16    1    1 o  441.864   3.9266  1947.42   24.397  2092.40   52.970  1823.63   45.229  457.012   5.7953  426.716   5.2997 30.29599 7.853151 
1 1 1   16    1    2 o  271.943   2.4538  740.194   9.4327  750.477   18.641  729.661   19.096  273.859   3.4034  270.027   3.5359 3.831665 4.907664 
1 1 1   16    1    3 o   78.053   1.2932   60.695   1.4180   57.443   2.6204   64.530   3.0904   75.785   1.7289   80.322   1.9238 -4.537369 2.586473 
1 1 1   16    1    4 o   89.184   1.3577   79.693   1.7072   71.823   3.3884   87.684   3.4406   84.738   1.9993   93.630   1.8374 -8.891823 2.715378 
1 1 1   16    1    5 o  196.187   2.0677  384.975   5.7308  390.340   11.824  379.929   11.121  197.511   2.9933  194.864   2.8534 2.646378 4.135437 
1 1 1   16    1    6 o  232.009   2.2755  535.439   7.3782  575.342   16.530  503.270   13.326  239.756   3.4473  224.262   2.9711 15.49339 4.551035 
1 1 1   16    1    7 o  265.327   2.5223  704.536   9.4617  681.621   18.586  728.300   19.274  260.934   3.5614  269.720   3.5729 -8.785767 5.044693 
1 1 1   16    1    8 o  113.171   1.3865  127.942   2.2099  131.626   4.7032  124.677   4.1687  114.704   2.0502  111.639   1.8670 3.064728 2.772908 
1 1 1   16    1    9 o  203.590   2.3403  413.749   6.7148  467.589   14.214  365.540   12.727  216.108   3.2887  191.073   3.3305 25.03485 4.680538 
1 1 1   16    1   10 o   25.497   2.0862   6.5973   0.7378   5.2593   1.5022   7.8889   1.4500   22.918   3.2773   28.076   2.5822 -5.157604 4.172367 
1 1 1   16    1   11 o  240.003   2.4486  576.735   8.3085  561.871   16.318  592.152   16.927  236.855   3.4448  243.150   3.4807 -6.294693 4.897153 
1 1 1   16    1   12 o  227.178   2.4310  512.160   7.7283  459.635   13.925  577.661   17.366  214.231   3.2501  240.124   3.6161 -25.89284 4.861979 
1 1 1   16    1   13 o  260.470   2.5718  679.442   9.4585  669.017   18.235  690.677   19.652  258.411   3.5284  262.530   3.7427 -4.119080 5.143679 
1 1 1   16    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    1   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    1   16 o  105.370   1.3608  110.066   2.0088  125.574   4.4913   97.517   3.6342  112.019   2.0047   98.721   1.8406 13.29840 2.721526 
1 1 1   16    1   17 o  277.302   2.6238  769.696   10.273  724.826   19.685  818.669   21.486  268.874   3.6607  285.729   3.7598 -16.85550 5.247537 
1 1 1   16    1   18 o  100.534   1.4111  101.323   2.0016   95.960   4.0735  106.503   3.9352   97.911   2.0802  103.158   1.9074 -5.246674 2.822290 
1 1 1   16    1   19 o  188.794   1.9112  357.057   5.0996  352.573   9.9563  361.765   10.454  187.586   2.6538  190.002   2.7510 -2.415588 3.822415 
1 1 1   16    1   20 o  165.392   2.6310  275.025   6.1386  278.790   11.858  270.984   12.727  166.600   3.5588  164.184   3.8759 2.416550 5.261929 
1 1 1   16    1   21 o   64.966   1.4364   42.463   1.3113   38.888   2.7034   45.831   2.5467   62.291   2.1700   67.642   1.8825 -5.350883 2.872708 
1 1 1   16    1   22 o  185.360   2.1339  345.355   5.5920  332.353   11.068  358.631   11.302  181.826   3.0437  188.895   2.9916 -7.068237 4.267735 
1 1 1   16    1   23 o   65.628   1.3313   43.150   1.2348   45.002   2.5375   41.395   2.4054   66.997   1.8937   64.259   1.8716 2.738815 2.662542 
1 1 1   16    1   24 o  107.971   1.5199  117.212   2.2943  114.917   4.9920  119.163   4.2455  106.954   2.3337  108.987   1.9477 -2.033447 3.039699 
1 1 1   16    1   25 o   50.611   1.2337   25.353   0.8716   20.214   1.5636   31.826   1.9692   44.893   1.7415   56.330   1.7479 -11.43706 2.467395 
1 1 1   16    1   26 o   65.396   1.4027   42.797   1.2907   40.212   2.4023   45.797   2.7894   63.283   1.8981   67.509   2.0659 -4.226181 2.805461 
1 1 1   16    1   27 o   26.169   2.8089   7.8986   0.8954   12.101   1.7172   3.3208   1.8708   34.646   2.4782   17.692   5.0416 16.95430 5.617753 
1 1 1   16    1   28 o   14.468   3.3222   2.0172   0.7854   1.2442   1.4162   2.9798   1.7633   12.149   4.4537   16.788   4.9308 -4.639212 6.644396 
1 1 1   16    1   29 o   38.545   1.8224   15.042   0.9921   14.991   1.9261   15.096   2.0459   38.491   2.5020   38.598   2.6504 -0.1062965 3.644800 
1 1 1   16    1   30 o   52.439   1.5274   27.805   1.1315   28.179   2.2149   27.415   2.3132   52.816   2.0968   52.062   2.2216 0.7539024 3.054834 
1 1 1   16    1   31 o   39.901   1.6869   16.230   0.9469   14.472   1.9046   17.968   1.8831   37.707   2.5256   42.095   2.2368 -4.387966 3.373708 
1 1 1   16    1   32 o   25.379   2.5070   6.8509   0.8594   8.3067   1.7111   5.3821   1.7265   28.417   3.0107   22.340   4.0095 6.076149 5.014065 
1 1 1   16    1   33 o   23.647   2.6557   5.9806   0.8518   6.2792   1.5790   5.6310   1.8493   24.600   3.2094   22.694   4.2321 1.905802 5.311369 
1 1 1   16    1   34 o   61.247   1.6927   38.596   1.4365   39.850   2.6081   37.058   3.1979   62.539   2.0852   59.956   2.6669 2.583328 3.385355 
1 1 1   16    1   35 o   49.128   1.7974   24.877   1.2406   24.938   2.3316   24.806   2.6511   49.291   2.3652   48.965   2.7072 0.3260231 3.594871 
1 1 1   16    1   36 o   17.691   3.3506   3.5841   0.8651   2.3962   1.5544   5.0749   1.9507   14.534   4.6984   20.848   4.7782 -6.313766 6.701223 
1 1 1   16    1   37 o   22.047   3.3700   6.0376   1.0157   7.5694   1.7388   3.8861   2.4422   26.557   3.2736   17.537   5.8916 9.020166 6.740007 
1 1 1   16    1   38 o   39.212   2.3999   16.660   1.3298   16.226   2.5835   17.120   2.7402   38.739   3.3346   39.685   3.4525 -0.9456367 4.799892 
1 1 1   16    1   39 o   36.028   5.3259   19.193   2.6847   14.724   5.1210   24.118   5.6433   30.111   8.2588   41.945   6.7269 -11.83386 10.65177 
1 1 1   16    2    0 o  203.549   2.1771  412.384   6.2364  373.408   11.588  457.807   13.505  193.191   2.9990  213.908   3.1566 -20.71635 4.354099 
1 1 1   16    2    1 o  255.508   2.4464  652.712   8.8279  671.619   18.346  635.175   17.016  259.067   3.5408  251.948   3.3768 7.118927 4.892867 
1 1 1   16    2    2 o  514.873   4.3567  2655.21   31.707  2745.70   65.022  2569.09   61.882  523.421   6.2112  506.325   6.1109 17.09583 8.713378 
1 1 1   16    2    3 o   47.774   1.3321   22.902   0.8955   25.657   1.7971   20.165   1.7848   50.648   1.7741   44.900   1.9876 5.748585 2.664194 
1 1 1   16    2    4 o  138.259   1.5787  190.794   3.0803  179.211   5.8644  203.609   6.4881  133.850   2.1907  142.668   2.2738 -8.818832 3.157433 
1 1 1   16    2    5 o  204.356   2.0344  417.880   5.8790  424.483   11.753  411.273   11.763  205.973   2.8532  202.740   2.9009 3.232086 4.068892 
1 1 1   16    2    6 o  135.225   1.5639  181.041   2.9603  159.077   5.3330  208.444   6.6539  126.104   2.1145  144.347   2.3048 -18.24241 3.127859 
1 1 1   16    2    7 o  218.488   2.2716  476.843   7.0047  450.429   13.351  505.998   14.736  212.140   3.1467  224.837   3.2771 -12.69704 4.543280 
1 1 1   16    2    8 o  127.054   1.4583  161.176   2.6144  177.942   5.4743  145.849   5.0043  133.366   2.0524  120.741   2.0723 12.62476 2.916618 
1 1 1   16    2    9 o  111.781   1.5770  124.608   2.4848  115.624   4.6787  134.784   5.2992  107.500   2.1761  116.063   2.2829 -8.562576 3.153909 
1 1 1   16    2   10 o  237.333   2.5037  560.576   8.3219  521.447   15.120  608.474   18.509  228.202   3.3129  246.464   3.7549 -18.26231 5.007447 
1 1 1   16    2   11 o  191.024   2.0768  365.158   5.6084  353.965   10.979  376.845   11.465  188.035   2.9195  194.014   2.9546 -5.979492 4.153689 
1 1 1   16    2   12 o   66.491   1.2196   44.321   1.1397   37.528   2.2211   51.481   2.3409   61.245   1.8132   71.736   1.6316 -10.49097 2.439237 
1 1 1   16    2   13 o  116.684   1.5688  136.227   2.5353  136.477   5.7508  136.031   4.5343  116.770   2.4624  116.599   1.9444 0.1706161 3.137558 
1 1 1   16    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    2   15 o   79.059   3.0347   0.0000   0.0000  ?   ?    62.592   4.7985  ?   ?    79.059   3.0347      ?      ? 
1 1 1   16    2   16 o  149.980   1.5838  224.875   3.3554  214.269   6.4727  236.292   6.9673  146.314   2.2119  153.646   2.2673 -7.331924 3.167542 
1 1 1   16    2   17 o  155.182   1.7732  240.637   3.8837  255.092   8.1654  227.524   7.4066  159.614   2.5579  150.750   2.4566 8.863831 3.546463 
1 1 1   16    2   18 o  272.582   2.6126  745.227   10.037  742.950   19.145  747.737   21.098  272.185   3.5169  272.980   3.8645 -0.7950745 5.225180 
1 1 1   16    2   19 o   45.532   1.6241   20.699   0.9858   11.486   1.7388   32.760   2.2764   33.860   2.5675   57.205   1.9897 -23.34441 3.248239 
1 1 1   16    2   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    2   21 o  103.177   1.4206  106.703   2.0699  105.253   4.2516  108.079   4.0335  102.487   2.0742  103.867   1.9417 -1.380119 2.841229 
1 1 1   16    2   22 f   64.996   1.4736   42.194   1.3438   44.476   2.9430   40.277   2.4730   66.597   2.2095   63.395   1.9504 3.202351 2.947249 
1 1 1   16    2   23 o   69.111   1.3818   47.922   1.3346   37.543   2.5313   59.498   2.8232   61.178   2.0688   77.043   1.8322 -15.86413 2.763502 
1 1 1   16    2   24 o   33.347   2.0229   11.197   0.9535   11.167   1.8708   11.228   1.9446   33.305   2.8086   33.388   2.9120 -0.8317184E-01 4.045794 
1 1 1   16    2   25 o   16.738   3.1687   2.9456   0.8127   4.1626   1.5237   1.5544   1.7418   19.912   3.9667   13.565   4.9425 6.347440 6.337454 
1 1 1   16    2   26 o   99.777   1.5242   99.573   2.1301   93.911   3.8830  106.454   4.7186   96.685   2.0081  102.868   2.2935 -6.182701 3.048366 
1 1 1   16    2   27 o   33.706   1.9414   11.335   0.9109   10.138   1.6097   12.896   2.0982   31.705   2.5386   35.708   2.9380 -4.003351 3.882802 
1 1 1   16    2   28 o  107.101   1.4978  114.999   2.2569  124.293   4.8875  107.025   4.1933  111.075   2.2001  103.126   2.0331 7.948494 2.995646 
1 1 1   16    2   29 o   59.374   1.4685   35.800   1.2128   38.372   2.2579   32.815   2.6204   61.750   1.8283   56.999   2.2986 4.750534 2.937069 
1 1 1   16    2   30 o   16.546   3.6264   2.8930   0.9384   2.3224   1.7633   3.5420   2.0060   15.066   5.0062   18.027   5.2479 -2.960730 7.252725 
1 1 1   16    2   31 o   41.695   1.7894   17.722   1.0386   22.585   2.2057   13.394   1.9630   47.164   2.3383   36.226   2.7094 10.93709 3.578895 
1 1 1   16    2   32 o   58.812   1.4834   35.000   1.2315   32.526   2.3531   37.715   2.5835   56.645   2.0771   60.979   2.1184 -4.334354 2.966801 
1 1 1   16    2   33 o   8.7105   2.9822  -1.9739   0.8827  -1.7295   1.2995  -2.4914   2.7525   6.8679   3.2943   10.553   4.9721 -3.685181 5.964444 
1 1 1   16    2   34 o   52.617   1.6334   28.062   1.1890   26.149   2.0828   30.606   2.7709   50.672   2.0552   54.562   2.5393 -3.890087 3.266757 
1 1 1   16    2   35 o   15.815   3.9957   2.6415   1.1416   1.7510   2.1320   3.6680   2.4576   13.905   5.3789   17.725   5.9101 -3.819308 7.991382 
1 1 1   16    2   36 o   10.573   3.4948  -1.2726   1.1979  -1.0076   1.9323  -1.7050   3.1519   9.5014   4.3768   11.644   5.4496 -2.142907 6.989568 
1 1 1   16    2   37 o   27.534   2.7527   8.4062   1.0439   8.7368   1.8862   7.9964   2.3378   28.504   3.3087   26.564   4.4003 1.940252 5.505473 
1 1 1   16    2   38 o   54.239   1.8359   30.767   1.4003   32.784   3.0321   29.037   2.6020   55.761   2.7188   52.717   2.4679 3.043999 3.671810 
1 1 1   16    2   39 o   19.899   7.6798   6.3928   4.3407   6.3928   4.3407  ?   ?    19.899   7.6798  ?   ?       ?      ? 
1 1 1   16    3    0 o  175.038   1.7973  305.646   4.4325  323.699   9.4679  289.754   8.3343  179.883   2.6317  170.194   2.4485 9.688812 3.594555 
1 1 1   16    3    1 o  211.043   2.0183  444.596   6.0113  484.199   12.623  408.588   11.477  219.995   2.8689  202.090   2.8396 17.90459 4.036545 
1 1 1   16    3    2 o  375.726   3.4625  1413.29   18.390  1481.97   37.426  1346.94   36.154  384.702   4.8643  366.750   4.9290 17.95245 6.925081 
1 1 1   16    3    3 o  169.904   1.9006  289.448   4.5512  261.513   9.0931  317.439   9.1115  161.675   2.8122  178.133   2.5575 -16.45790 3.801197 
1 1 1   16    3    4 o  410.850   3.5744  1691.26   20.759  1646.42   41.736  1735.65   41.303  405.416   5.1473  416.283   4.9609 -10.86649 7.148829 
1 1 1   16    3    5 o   97.748   1.2237   95.008   1.6818   86.123   3.1058  105.502   3.6680   92.794   1.6735  102.703   1.7857 -9.908897 2.447321 
1 1 1   16    3    6 o  130.467   1.5759  170.064   2.8991  150.685   5.5726  191.078   6.0426  122.729   2.2703  138.205   2.1861 -15.47632 3.151709 
1 1 1   16    3    7 o   54.519   1.0882   29.255   0.8270   36.240   1.8985   23.863   1.4653   60.193   1.5770   48.845   1.5000 11.34809 2.176444 
1 1 1   16    3    8 o  119.002   1.4585  139.489   2.4058  123.205   4.1902  161.443   5.6494  110.977   1.8879  127.027   2.2237 -16.04993 2.916997 
1 1 1   16    3    9 o  294.910   2.7725  869.062   11.533  817.953   21.851  926.186   24.422  285.763   3.8233  304.056   4.0161 -18.29315 5.544963 
1 1 1   16    3   10 o  174.743   1.9293  305.461   4.7605  310.733   9.8857  300.564   9.1822  176.192   2.8054  173.294   2.6493 2.897888 3.858621 
1 1 1   16    3   11 o  141.221   1.7487  199.440   3.4899  208.097   7.1885  191.272   6.7830  144.197   2.4926  138.246   2.4532 5.950439 3.497335 
1 1 1   16    3   12 o  176.213   1.9390  309.249   4.7910  290.319   8.7644  332.074   10.568  170.307   2.5731  182.119   2.9013 -11.81233 3.877958 
1 1 1   16    3   13 o   64.626   1.2751   41.209   1.1508   34.609   2.0521   49.637   2.6204   58.816   1.7445   70.435   1.8602 -11.61936 2.550191 
1 1 1   16    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    3   15 o   68.624   1.3921   46.812   1.3403   42.916   2.4484   51.524   2.9614   65.492   1.8692   71.756   2.0635 -6.263725 2.784262 
1 1 1   16    3   16 o   98.342   1.4395   96.140   1.9875  106.641   4.3776   87.408   3.6403  103.225   2.1204   93.460   1.9475 9.765221 2.879077 
1 1 1   16    3   17 o  182.124   1.8685  331.875   4.8090  315.549   9.3481  349.172   9.9041  177.516   2.6330  186.732   2.6520 -9.216293 3.737081 
1 1 1   16    3   18 o  211.195   2.1628  447.031   6.4558  445.701   13.160  448.312   12.672  210.877   3.1204  211.512   2.9956 -0.6356049 4.325547 
1 1 1   16    3   19 o  126.949   1.6430  159.921   2.9067  146.891   5.1763  176.609   6.6294  121.120   2.1369  132.777   2.4964 -11.65714 3.286070 
1 1 1   16    3   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    3   21 o   45.633   1.4215   20.839   0.9148   23.344   1.9046   18.524   1.7603   48.270   1.9729   42.996   2.0470 5.274181 2.842977 
1 1 1   16    3   22 o   48.424   1.4257   23.733   0.9628   20.263   1.9907   26.984   1.8647   44.950   2.2143   51.898   1.7965 -6.947674 2.851430 
1 1 1   16    3   23 o   60.276   1.3606   36.428   1.1596   37.506   2.3378   35.368   2.3009   61.162   1.9112   59.391   1.9371 1.771046 2.721192 
1 1 1   16    3   24 o   96.683   1.4194   93.186   1.9291   82.901   3.5574  105.373   4.2148   90.901   1.9567  102.466   2.0567 -11.56466 2.838791 
1 1 1   16    3   25 o   42.459   1.6697   18.456   0.9683   12.515   1.8801   24.766   1.9968   35.252   2.6666   49.666   2.0102 -14.41379 3.339455 
1 1 1   16    3   26 f   55.777   1.2885   31.142   1.0129   33.101   2.1596   29.411   1.9077   57.417   1.8806   54.136   1.7620 3.281113 2.577060 
1 1 1   16    3   27 o   87.057   1.3516   75.981   1.6528   78.794   3.5819   73.571   3.0689   88.524   2.0231   85.590   1.7928 2.933968 2.703197 
1 1 1   16    3   28 o   33.513   1.7060   11.418   0.7984   10.187   1.6773   12.537   1.5237   31.746   2.6418   35.280   2.1594 -3.534637 3.412085 
1 1 1   16    3   29 o   43.817   1.7750   19.405   1.0855   19.154   1.9784   19.710   2.4054   43.551   2.2713   44.083   2.7282 -0.5323563 3.549948 
1 1 1   16    3   30 o   14.789   3.3561   2.2448   0.7927   2.5313   1.3455   1.8340   1.9292   15.345   4.2442   14.232   5.2000 1.113356 6.712193 
1 1 1   16    3   31 o   18.620   3.1388   3.7467   0.8478   2.0398   1.5698   5.7508   1.8432   14.117   4.7235   23.123   4.1350 -9.005713 6.277678 
1 1 1   16    3   32 o   59.580   1.4302   35.871   1.2011   31.691   2.2856   40.501   2.5313   55.922   2.0435   63.237   2.0015 -7.314468 2.860384 
1 1 1   16    3   33 f   15.547   2.6711   2.2137   0.7352  -0.2488   1.3425   5.1947   1.6251   8.8440   3.8992   22.250   3.6519 -13.40614 5.342258 
1 1 1   16    3   34 o   40.019   1.9973   16.585   1.1048   16.675   1.9753   16.472   2.5068   40.309   2.4502   39.730   3.1548 0.5790100 3.994511 
1 1 1   16    3   35 o   68.187   1.6281   47.419   1.5507   50.381   3.4683   45.023   2.8047   69.970   2.4784   66.403   2.1119 3.567734 3.256167 
1 1 1   16    3   36 o   15.285   3.9958   2.3130   1.2303   3.9045   2.3747   0.6021   2.5528   17.872   5.8095   12.697   5.4877 5.174888 7.991613 
1 1 1   16    3   37 o   14.483   3.4277   1.7813   1.0585   4.2301   1.8524  -1.4838   2.4699   18.718   4.8935   10.248   4.8010 8.470251 6.855366 
1 1 1   16    3   38 f   27.391   2.5959   8.2654   0.9840   8.1193   2.2026   8.3835   1.7787   26.863   4.0997   27.919   3.1854 -1.055632 5.191761 
1 1 1   16    3   39 o   23.154   7.0645   8.0056   3.5697   8.0056   3.5697  ?   ?    23.154   7.0645  ?   ?       ?      ? 
1 1 1   16    4    0 o  192.237   1.9727  369.211   5.3564  394.343   11.124  345.870   10.331  198.538   2.8014  185.936   2.7781 12.60150 3.945373 
1 1 1   16    4    1 o  488.297   4.1724  2388.72   28.801  2409.12   58.721  2369.08   56.525  490.328   5.9879  486.265   5.8121 4.063782 8.344848 
1 1 1   16    4    2 o  126.586   1.5200  159.055   2.7021  181.951   5.9474  139.991   4.9521  134.870   2.2049  118.302   2.0930 16.56754 3.040051 
1 1 1   16    4    3 o   80.947   1.1794   64.828   1.3363   53.293   2.4207   79.043   2.9829   72.996   1.6581   88.898   1.6777 -15.90225 2.358838 
1 1 1   16    4    4 o  264.447   2.4896  699.943   9.3065  732.094   18.798  668.418   18.432  270.465   3.4750  258.430   3.5662 12.03528 4.979293 
1 1 1   16    4    5 o   62.998   1.2739   37.594   1.0773   28.041   1.7295   53.373   2.8570   52.949   1.6332   73.047   1.9556 -20.09786 2.547868 
1 1 1   16    4    6 o  339.197   3.0805  1152.24   14.775  1142.98   29.239  1161.69   29.869  337.824   4.3276  340.571   4.3851 -2.747101 6.160970 
1 1 1   16    4    7 o  155.099   1.7747  237.617   3.8330  272.698   8.8289  210.702   6.7738  165.080   2.6741  145.119   2.3339 19.96153 3.549356 
1 1 1   16    4    8 o  251.236   2.3942  632.713   8.4818  650.661   16.423  613.542   17.541  254.939   3.2209  247.532   3.5432 7.407471 4.788394 
1 1 1   16    4    9 o  197.750   2.1170  391.383   5.9164  369.242   11.631  414.308   12.042  192.056   3.0279  203.444   2.9596 -11.38771 4.234083 
1 1 1   16    4   10 o   21.279   2.1023   4.4517   0.6221   3.4959   1.0967   5.7047   1.4377   18.688   2.9343   23.871   3.0114 -5.183685 4.204580 
1 1 1   16    4   11 o  261.556   2.5941  685.161   9.5904  695.408   19.627  675.369   18.755  263.461   3.7248  259.652   3.6115 3.809204 5.188177 
1 1 1   16    4   12 o  120.397   1.5088  145.149   2.5663  150.070   5.0749  140.114   5.1917  122.465   2.0720  118.328   2.1938 4.136620 3.017572 
1 1 1   16    4   13 o  305.691   4.3896   0.0000   0.0000  ?   ?   937.183   26.837  ?   ?   305.691   4.3896      ?      ? 
1 1 1   16    4   14 o  112.800   1.9139  124.928   2.9964  152.516   7.0410  104.491   5.2163  123.426   2.8523  102.174   2.5526 21.25256 3.827743 
1 1 1   16    4   15 o  167.798   1.7738  281.770   4.1892  283.189   8.8934  280.507   7.9196  168.188   2.6439  167.408   2.3654 0.7794952 3.547556 
1 1 1   16    4   16 o  154.399   1.7009  237.876   3.6983  253.431   7.9380  224.308   6.9243  159.103   2.4946  149.695   2.3128 9.408310 3.401786 
1 1 1   16    4   17 o  219.371   2.1544  482.054   6.6802  486.144   13.646  478.132   13.087  220.276   3.0974  218.467   2.9951 1.809052 4.308705 
1 1 1   16    4   18 o  218.208   2.2301  477.303   6.8811  481.013   13.692  473.555   13.833  219.066   3.1251  217.351   3.1822 1.714401 4.460111 
1 1 1   16    4   19 o   44.526   1.6165   20.337   0.9799   23.829   1.8155   16.242   2.1289   48.791   1.8605   40.260   2.6439 8.530689 3.232923 
1 1 1   16    4   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    4   21 o   48.450   1.3907   23.662   0.9412   21.737   2.0029   25.369   1.7756   46.570   2.1504   50.329   1.7640 -3.758213 2.781398 
1 1 1   16    4   22 o   98.045   1.4199   96.272   1.9670  100.335   4.0673   92.467   3.8093  100.043   2.0328   96.046   1.9830 3.996582 2.839836 
1 1 1   16    4   23 o  117.930   1.5453  138.845   2.5639  126.944   4.7555  152.767   5.5634  112.488   2.1138  123.372   2.2547 -10.88451 3.090594 
1 1 1   16    4   24 o   32.720   1.5503   10.743   0.7168   10.092   1.3947   11.431   1.4746   31.701   2.1998   33.740   2.1852 -2.039135 3.100657 
1 1 1   16    4   25 f   72.801   1.4044   53.063   1.4394   55.929   3.0904   50.565   2.6941   74.623   2.0707   70.979   1.8978 3.643837 2.808828 
1 1 1   16    4   26 o   47.414   1.5206   22.558   1.0172   23.691   2.1443   21.535   1.9354   48.538   2.2088   46.290   2.0905 2.248463 3.041208 
1 1 1   16    4   27 o   23.485   2.1684   5.6099   0.7119   5.9013   1.3363   5.2777   1.5237   24.168   2.7647   22.802   3.3412 1.366301 4.336717 
1 1 1   16    4   28 o   21.852   2.4334   4.8429   0.7488   5.3053   1.6128   4.4421   1.3978   22.811   3.5352   20.894   3.3450 1.917009 4.866873 
1 1 1   16    4   29 o   51.906   1.5887   27.228   1.1467   26.991   2.5559   27.421   2.0797   51.648   2.4744   52.165   1.9934 -0.5170250 3.177457 
1 1 1   16    4   30 o   51.435   1.5564   26.758   1.1319   26.662   2.2886   26.852   2.2395   51.336   2.2291   51.534   2.1728 -0.1978836 3.112888 
1 1 1   16    4   31 o   28.195   2.2407   8.2680   0.8774   9.5109   1.6927   6.9304   1.8217   30.511   2.7738   25.879   3.5197 4.632715 4.481356 
1 1 1   16    4   32 o   31.292   2.2765   9.9807   0.9948   8.4050   1.7725   11.996   2.2671   28.551   3.1041   34.032   3.3309 -5.480864 4.553072 
1 1 1   16    4   33 o   55.299   1.7404   31.237   1.3593   33.657   2.8140   28.975   2.6296   57.373   2.4523   53.225   2.4703 4.148338 3.480826 
1 1 1   16    4   34 o   58.014   1.6049   34.186   1.3086   29.722   2.4146   39.469   2.8570   53.925   2.2389   62.104   2.3001 -8.179298 3.209843 
1 1 1   16    4   35 o   48.173   1.8576   23.937   1.2603   20.761   2.4177   27.396   2.6327   44.796   2.6985   51.550   2.5535 -6.753441 3.715171 
1 1 1   16    4   36 o   13.737   3.7565   1.1960   1.1787   3.4161   2.2917  -1.1551   2.4269   16.891   5.7072   10.582   4.8861 6.309598 7.513075 
1 1 1   16    4   37 o   42.234   2.0246   18.847   1.2057   19.372   2.5405   18.374   2.2948   42.701   2.9748   41.767   2.7471 0.9339142 4.049191 
1 1 1   16    4   38 o   25.393   2.7155   7.2431   0.9399   5.8399   1.8248   8.7337   1.9384   22.460   4.2176   28.327   3.4216 -5.866175 5.430933 
1 1 1   16    4   39 o   27.013   4.4611   9.8874   1.6683   8.6845   3.1089   11.280   3.6004   25.315   6.1847   28.712   6.4308 -3.396620 8.922167 
1 1 1   16    5    0 o   69.226   1.1599   47.372   1.1003   31.267   1.9538   68.137   2.5190   55.912   1.7472   82.540   1.5260 -26.62775 2.319758 
1 1 1   16    5    1 o  444.816   3.8511  1982.35   24.220  2011.81   48.126  1952.52   48.759  448.154   5.3694  441.479   5.5222 6.674591 7.702250 
1 1 1   16    5    2 o  138.366   1.5767  191.547   3.0843  184.965   6.1501  198.168   6.1870  135.981   2.2614  140.752   2.1978 -4.770935 3.153481 
1 1 1   16    5    3 f  135.272   1.5471  182.951   2.9579  187.638   6.0733  178.501   5.7661  136.960   2.2172  133.585   2.1582 3.374802 3.094182 
1 1 1   16    5    4 o  392.492   3.4605  1542.79   19.205  1518.14   37.924  1568.08   38.910  389.319   4.8705  395.665   4.9170 -6.345306 6.920925 
1 1 1   16    5    5 o  516.195   4.4660  2672.19   32.576  2658.13   63.587  2686.95   66.798  514.837   6.1755  517.553   6.4532 -2.715637 8.931991 
1 1 1   16    5    6 o  218.410   2.1886  476.599   6.7385  460.290   12.758  494.856   14.282  214.463   2.9744  222.356   3.2115 -7.893082 4.377275 
1 1 1   16    5    7 o  187.352   2.0090  350.407   5.2610  341.569   9.5938  361.138   11.649  184.755   2.5964  189.949   3.0664 -5.193771 4.017927 
1 1 1   16    5    8 o  200.650   2.0727  402.830   5.8746  408.250   12.134  397.744   11.388  201.953   3.0043  199.346   2.8563 2.606110 4.145372 
1 1 1   16    5    9 o  270.170   2.6273  730.281   10.025  704.068   19.298  758.617   20.862  265.139   3.6393  275.201   3.7903 -10.06174 5.254590 
1 1 1   16    5   10 o  112.063   1.5120  123.945   2.3657  105.674   4.2117  147.361   5.3975  102.771   2.0491  121.355   2.2239 -18.58396 3.023948 
1 1 1   16    5   11 o  132.316   1.5433  174.833   2.8507  178.984   6.3314  171.433   5.1855  133.734   2.3672  130.897   1.9808 2.836426 3.086562 
1 1 1   16    5   12 o   54.458   1.3185   29.683   1.0144   27.820   2.0091   31.583   2.0490   52.731   1.9050   56.185   1.8235 -3.454597 2.637080 
1 1 1   16    5   13 o  291.851   3.9423  850.434   16.146  931.998   35.598  782.736   29.546  304.510   5.8452  279.191   5.2914 25.31949 7.884503 
1 1 1   16    5   14 o  202.005   2.1296  408.513   6.0758  410.907   12.546  406.266   11.781  202.572   3.0967  201.439   2.9242 1.132660 4.259190 
1 1 1   16    5   15 o  117.029   1.6038  136.684   2.6369  113.842   4.9736  162.460   5.6125  106.649   2.3318  127.408   2.2026 -20.75963 3.207557 
1 1 1   16    5   16 o  148.252   1.6352  219.588   3.4070  226.403   7.3513  213.700   6.3498  150.383   2.4442  146.120   2.1728 4.262497 3.270343 
1 1 1   16    5   17 o  173.784   1.8411  301.458   4.4947  316.794   9.7690  288.390   8.3251  177.851   2.7464  169.717   2.4527 8.133926 3.682141 
1 1 1   16    5   18 o  169.548   1.8427  288.259   4.4085  297.418   8.5985  278.621   9.0470  172.327   2.4948  166.770   2.7124 5.557663 3.685302 
1 1 1   16    5   19 o  162.547   1.8129  262.530   4.1212  239.732   7.4250  290.967   9.2621  154.702   2.3998  170.393   2.7179 -15.69063 3.625701 
1 1 1   16    5   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    5   21 o   77.647   1.3483   60.696   1.4678   55.830   3.0720   65.148   2.8109   74.641   2.0579   80.653   1.7426 -6.012238 2.696545 
1 1 1   16    5   22 o   50.612   1.2016   25.742   0.8535   21.516   1.6681   30.170   1.7480   46.339   1.7999   54.884   1.5924 -8.545059 2.403198 
1 1 1   16    5   23 o   16.724   2.9141   2.9451   0.6887   2.1012   1.7265   3.5051   1.1459   14.790   4.9536   18.658   3.0707 -3.867381 5.828156 
1 1 1   16    5   24 o  122.604   1.4510  150.517   2.5082  143.063   4.7401  158.893   5.3268  119.402   1.9849  125.805   2.1171 -6.402771 2.902081 
1 1 1   16    5   25 o   15.756   2.6366   2.3101   0.7763  -1.2042   1.8125   4.9428   1.3578   9.3877   4.2886   22.125   3.0685 -12.73727 5.273286 
1 1 1   16    5   26 f   72.538   1.3156   52.819   1.3463   52.657   2.5866   52.995   2.8078   72.433   1.7855   72.642   1.9326 -0.2093735 2.631182 
1 1 1   16    5   27 o   51.624   1.4501   26.731   1.0550   25.289   1.9876   28.364   2.2487   50.153   1.9815   53.094   2.1176 -2.941570 2.900150 
1 1 1   16    5   28 o   59.081   1.3906   34.961   1.1571   31.534   2.1627   38.904   2.4883   55.988   1.9314   62.174   2.0011 -6.185627 2.781121 
1 1 1   16    5   29 o   53.611   1.5831   29.191   1.1869   26.776   2.5098   31.359   2.2518   51.446   2.4393   55.776   2.0186 -4.330929 3.166197 
1 1 1   16    5   30 o   16.791   3.4597   3.0389   0.8854   2.1934   2.1627   3.6250   1.4991   15.263   5.5126   18.319   4.1821 -3.055855 6.919467 
1 1 1   16    5   31 o   38.082   1.8593   14.832   0.9964   15.981   1.9507   13.634   2.0367   39.639   2.4606   36.525   2.7881 3.113262 3.718629 
1 1 1   16    5   32 o   51.779   1.6782   27.367   1.2170   28.170   2.2794   26.447   2.6112   52.675   2.1637   50.884   2.5659 1.791801 3.356337 
1 1 1   16    5   33 o   34.945   2.0425   12.666   0.9836   12.024   2.2149   13.179   1.7695   33.998   3.2574   35.892   2.4650 -1.893330 4.084942 
1 1 1   16    5   34 o   58.650   1.4708   35.054   1.2184   34.800   2.3624   35.325   2.5160   58.461   2.0205   58.838   2.1380 -0.3766022 2.941680 
1 1 1   16    5   35 o   44.011   1.7865   19.944   1.1110   21.022   2.2917   18.930   2.1565   45.159   2.5374   42.864   2.5156 2.294941 3.573027 
1 1 1   16    5   36 o   43.941   1.6801   19.881   1.0405   17.864   1.9599   22.164   2.2180   41.585   2.3565   46.297   2.3954 -4.711704 3.360209 
1 1 1   16    5   37 o   25.650   3.2314   7.6721   1.1318   5.9259   2.1995   9.5232   2.3316   22.057   5.0864   29.242   3.9868 -7.184795 6.462702 
1 1 1   16    5   38 o   21.289   3.3610   5.6072   0.9885   4.1165   2.3409   6.6970   1.7111   17.808   5.7666   24.769   3.4541 -6.961473 6.721932 
1 1 1   16    5   39 o   16.875   7.3201   3.6526   4.5742   3.6526   4.5742  ?   ?    16.875   7.3201  ?   ?       ?      ? 
1 1 1   16    6    0 o  225.756   2.2891  509.944   7.3079  501.903   14.506  518.108   14.727  223.963   3.2385  227.549   3.2360 -3.586884 4.578175 
1 1 1   16    6    1 o  371.139   3.2924  1379.24   17.280  1377.63   34.397  1380.86   34.726  370.924   4.6367  371.354   4.6756 -0.4299622 6.584823 
1 1 1   16    6    2 o  156.823   1.7047  245.982   3.7799  249.572   7.6800  242.503   7.4434  157.949   2.4312  155.697   2.3904 2.251923 3.409451 
1 1 1   16    6    3 f  171.436   1.8009  292.640   4.3440  269.694   8.0671  319.414   9.4126  164.191   2.4566  178.681   2.6339 -14.48981 3.601732 
1 1 1   16    6    4 o   49.551   1.2234   24.509   0.8554   27.034   1.7910   22.201   1.6374   51.988   1.7225   47.113   1.7377 4.875111 2.446740 
1 1 1   16    6    5 o  174.234   1.9341  303.533   4.7588  296.804   9.1761  310.782   9.8857  172.232   2.6639  176.235   2.8047 -4.003510 3.868133 
1 1 1   16    6    6 f   69.133   1.2641   47.344   1.2226   42.317   2.1995   53.634   2.7525   65.043   1.6908   73.224   1.8795 -8.180626 2.528155 
1 1 1   16    6    7 o  138.044   1.6339  190.646   3.1891  196.399   6.4481  185.017   6.3099  140.104   2.3012  135.983   2.3201 4.120865 3.267766 
1 1 1   16    6    8 o  230.825   2.2580  532.260   7.3523  562.289   15.538  505.288   13.956  236.985   3.2783  224.665   3.1060 12.31911 4.516009 
1 1 1   16    6    9 o  103.754   1.4147  107.058   2.0552   85.613   3.8001  132.317   4.4759   92.505   2.0540  115.003   1.9460 -22.49893 2.829438 
1 1 1   16    6   10 o   96.971   1.3501   94.107   1.8484   93.183   3.8123   94.977   3.5881   96.507   1.9752   97.435   1.8413 -0.9277878 2.700290 
1 1 1   16    6   11 o  194.733   3.0297  379.693   11.800  379.693   11.800  ?   ?   194.733   3.0297  ?   ?       ?      ? 
1 1 1   16    6   12 o  104.463   1.4474  108.141   2.1119  121.169   4.7831   97.840   3.7816  110.038   2.1734   98.887   1.9121 11.15076 2.894773 
1 1 1   16    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6   15 o   92.852   1.3257   86.284   1.7307   85.979   3.6864   86.554   3.2625   92.693   1.9885   93.010   1.7538 -0.3161469 2.651415 
1 1 1   16    6   16 o   75.904   1.3615   57.675   1.4598   61.701   2.9553   53.745   2.8846   78.524   1.8818   73.284   1.9681 5.239868 2.722953 
1 1 1   16    6   17 f  119.758   1.5019  143.258   2.5366  136.741   4.8077  150.537   5.3699  116.885   2.0566  122.632   2.1894 -5.747604 3.003844 
1 1 1   16    6   18 o   74.006   1.2290   54.650   1.2826   60.632   2.7126   49.284   2.4330   77.837   1.7425   70.176   1.7335 7.660744 2.457904 
1 1 1   16    6   19 o   86.801   1.3705   74.772   1.6690   86.274   3.6987   65.314   3.0413   92.828   1.9922   80.774   1.8826 12.05444 2.741006 
1 1 1   16    6   20 o  115.953   1.7704  134.796   2.9029  132.234   5.7723  137.389   5.8399  114.843   2.5131  117.062   2.4943 -2.219315 3.540831 
1 1 1   16    6   21 o   83.589   1.3456   69.998   1.5894   74.262   3.2287   65.864   3.1304   86.098   1.8750   81.079   1.9304 5.019127 2.691128 
1 1 1   16    6   22 o  102.518   1.4144  105.612   2.0428  117.138   4.1103   94.224   4.0612  108.104   1.9011   96.932   2.0949 11.17244 2.828891 
1 1 1   16    6   23 o   70.611   1.3285   50.024   1.3207   50.623   2.5160   49.361   2.7802   71.067   1.7701   70.155   1.9814 0.9125214 2.656974 
1 1 1   16    6   24 o   45.669   1.3516   20.975   0.8699   22.478   1.7142   19.427   1.7664   47.341   1.8104   43.997   2.0074 3.344215 2.703209 
1 1 1   16    6   25 o   52.815   1.5891   28.159   1.1791   25.885   2.4392   30.287   2.2825   50.722   2.4045   54.908   2.0785 -4.186092 3.178275 
1 1 1   16    6   26 o   44.471   1.4357   19.709   0.8958   16.552   1.6435   23.492   1.9692   40.588   2.0246   48.353   2.0362 -7.764427 2.871469 
1 1 1   16    6   27 o   32.040   1.9698   10.331   0.8891   9.3235   1.6650   11.486   1.9077   30.376   2.7407   33.703   2.8301 -3.327820 3.939701 
1 1 1   16    6   28 o   80.913   1.4283   65.871   1.6333   69.575   3.3485   62.343   3.1887   83.134   2.0139   78.692   2.0261 4.442108 2.856701 
1 1 1   16    6   29 o   10.723   3.2141   0.0731   0.8560  -0.4823   1.6527   0.6697   1.7756   9.6618   4.2844   11.784   4.7923 -2.122718 6.428223 
1 1 1   16    6   30 o   59.260   1.5590   35.021   1.2628   39.008   3.0659   32.228   2.1473   61.998   2.4726   56.523   1.8995 5.474895 3.117975 
1 1 1   16    6   31 o   27.142   2.8627   8.3030   0.9778   4.5035   2.0060   11.916   1.9077   20.140   4.9977   34.144   2.7936 -14.00481 5.725443 
1 1 1   16    6   32 o   31.404   2.4632   10.278   1.0809   9.9932   2.3439   10.522   2.0060   30.887   3.7944   31.921   3.1421 -1.034298 4.926483 
1 1 1   16    6   33 o   78.854   1.5874   63.112   1.7565   67.335   3.8523   59.572   3.2287   81.181   2.3727   76.528   2.1095 4.652077 3.174799 
1 1 1   16    6   34 o   78.435   1.5965   62.842   1.7662   65.397   3.7263   60.540   3.3577   79.888   2.3322   76.981   2.1809 2.907280 3.193010 
1 1 1   16    6   35 o   51.797   1.8863   27.859   1.3636   21.894   2.6296   34.283   2.8324   45.883   2.8656   57.712   2.4539 -11.82930 3.772695 
1 1 1   16    6   36 o   27.450   2.4526   8.0798   0.9514   7.9104   1.9261   8.2452   1.8801   27.121   3.5510   27.779   3.3840 -0.6576862 4.905159 
1 1 1   16    6   37 o   12.095   3.2254  -0.0115   0.8788  -2.6235   1.4623   3.9229   2.2026   6.5756   3.2318   17.615   5.5828 -11.03942 6.450737 
1 1 1   16    6   38 o   24.925   3.2861   7.4017   1.0979   6.6755   2.4668   7.9841   1.9784   22.974   5.4449   26.876   3.6806 -3.901960 6.572187 
1 1 1   16    6   39 f   14.356   4.3889   1.8287   1.6054   1.2165   2.8815   2.5989   3.6250   13.300   5.7903   15.413   6.5972 -2.112581 8.777820 
1 1 1   16    7    0 o   64.749   1.2014   41.949   1.0978   42.437   2.1258   41.429   2.2702   65.138   1.6318   64.359   1.7637 0.7788544 2.402781 
1 1 1   16    7    1 o  284.845   2.6788  811.490   10.764  826.813   22.576  797.528   20.573  287.404   3.9276  282.287   3.6440 5.116608 5.357694 
1 1 1   16    7    2 o  341.577   3.1068  1166.67   14.985  1218.04   31.291  1119.46   28.754  348.773   4.4859  334.381   4.2996 14.39218 6.213682 
1 1 1   16    7    3 o  243.842   2.3735  595.102   8.1830  590.954   16.530  599.169   16.205  242.998   3.4014  244.686   3.3113 -1.688202 4.747024 
1 1 1   16    7    4 o  265.851   2.6275  703.878   9.8099  655.346   18.048  761.671   21.492  255.877   3.5267  275.826   3.8959 -19.94865 5.255040 
1 1 1   16    7    5 o  216.866   2.1998  470.811   6.7370  474.648   13.108  466.753   13.861  217.781   3.0095  215.951   3.2093 1.830139 4.399593 
1 1 1   16    7    6 o   89.950   1.2936   80.712   1.6356   84.400   3.5389   77.543   3.0413   91.853   1.9264   88.046   1.7271 3.807037 2.587261 
1 1 1   16    7    7 o   42.580   1.1170   18.116   0.6719   18.877   1.3947   17.409   1.2964   43.442   1.6052   41.719   1.5537 1.723454 2.234005 
1 1 1   16    7    8 o   57.195   1.1923   32.617   0.9597   27.992   1.8125   37.822   2.0398   52.899   1.7132   61.490   1.6586 -8.591648 2.384534 
1 1 1   16    7    9 o  276.654   2.6586  765.448   10.348  787.405   22.180  746.247   19.397  280.342   3.9559  272.966   3.5529 7.375275 5.317152 
1 1 1   16    7   10 o  132.585   1.6307  173.627   3.0160  201.965   6.9059  151.655   5.3545  142.059   2.4306  123.110   2.1747 18.94921 3.261462 
1 1 1   16    7   11 o  167.704   1.8115  280.608   4.2493  291.938   9.4065  271.273   7.7506  170.770   2.7541  164.639   2.3538 6.131210 3.622948 
1 1 1   16    7   12 o  119.977   1.5245  144.191   2.5435  142.661   5.6678  145.438   4.6141  119.390   2.3737  120.564   1.9136 -1.174370 3.048937 
1 1 1   16    7   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    7   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    7   15 o  108.633   1.4257  118.061   2.1845  105.287   4.2394  131.641   4.5066  102.571   2.0666  114.696   1.9646 -12.12537 2.851367 
1 1 1   16    7   16 o   45.972   1.5747   21.319   1.0127   18.152   2.0582   24.386   1.9937   42.582   2.4168   49.362   2.0195 -6.780563 3.149483 
1 1 1   16    7   17 o  164.554   1.7706  270.446   4.1038  284.651   8.7767  257.971   7.7076  168.593   2.6029  160.515   2.4009 8.078018 3.541125 
1 1 1   16    7   18 o   81.492   1.3135   64.908   1.4794   53.305   2.5405   81.085   3.5420   72.982   1.7405   90.002   1.9677 -17.02029 2.627068 
1 1 1   16    7   19 o  131.220   1.6530  172.402   3.0643  169.513   5.9412  175.479   6.3283  130.090   2.2835  132.349   2.3908 -2.258987 3.306078 
1 1 1   16    7   20 o   21.795   2.5637   4.8861   0.7623   5.9197   1.5575   3.8953   1.4930   24.276   3.2079   19.314   4.0000 4.961983 5.127397 
1 1 1   16    7   21 o   32.607   2.1142   11.658   0.8456   5.1610   1.6896   18.168   1.6927   22.635   3.7322   42.580   1.9877 -19.94435 4.228498 
1 1 1   16    7   22 o   58.154   1.2646   33.892   1.0396   33.872   2.1135   33.912   2.0459   58.135   1.8178   58.173   1.7585 -0.3840637E-01 2.529161 
1 1 1   16    7   23 o   42.114   1.4574   17.798   0.8669   19.126   1.7603   16.509   1.7080   43.666   2.0156   40.562   2.1054 3.103329 2.914713 
1 1 1   16    7   24 o   88.049   1.2958   77.675   1.6080   75.952   3.0505   79.595   3.4007   87.029   1.7526   89.068   1.9090 -2.039719 2.591517 
1 1 1   16    7   25 o   39.327   1.7109   15.531   0.9495   17.013   1.9907   14.180   1.8155   41.116   2.4208   37.538   2.4183 3.578064 3.421762 
1 1 1   16    7   26 o   30.699   1.8501   9.5143   0.7994   9.7812   1.5299   9.2221   1.6742   31.165   2.4544   30.233   2.7689 0.9326668 3.700151 
1 1 1   16    7   27 f   35.239   1.6237   12.465   0.8024   13.117   1.7603   11.919   1.4746   36.066   2.4403   34.413   2.1425 1.653408 3.247369 
1 1 1   16    7   28 o   11.232   3.0457   0.1877   0.7956  -1.6712   1.5759   2.0828   1.6067   8.0307   3.7774   14.434   4.7786 -6.402909 6.091321 
1 1 1   16    7   29 o   15.849   3.3124   2.5202   0.8582   1.0260   1.6374   4.1656   1.8033   12.099   4.7069   19.600   4.6618 -7.501133 6.624758 
1 1 1   16    7   30 o   81.263   1.4496   66.698   1.6649   70.235   3.4068   63.317   3.2563   83.372   2.0432   79.154   2.0570 4.218018 2.899240 
1 1 1   16    7   31 o   20.988   3.1577   5.0853   0.9613   1.9569   2.1135   7.6954   1.7633   14.641   5.4298   27.336   3.2253 -12.69494 6.315462 
1 1 1   16    7   32 o   32.462   2.4926   10.976   1.1442   11.044   2.3101   10.909   2.2671   32.554   3.5482   32.371   3.5018 0.1828232 4.985240 
1 1 1   16    7   33 o   50.696   1.8106   26.225   1.2909   30.487   2.7863   22.545   2.4054   54.516   2.5555   46.877   2.5656 7.639484 3.621185 
1 1 1   16    7   34 o   84.630   1.5777   73.243   1.8809   73.928   3.9721   72.628   3.5727   84.911   2.3390   84.350   2.1178 0.5613556 3.155307 
1 1 1   16    7   35 o   9.7830   3.1344  -0.7127   0.9416  -1.0168   1.8831  -0.4086   1.8831   9.4372   4.3362   10.129   4.5272 -0.6916771 6.268858 
1 1 1   16    7   36 o   15.152   3.7291   2.4997   0.9817   3.8093   2.2548   1.4899   1.7388   17.664   5.6537   12.641   4.8643 5.022325 7.458264 
1 1 1   16    7   37 f   22.407   3.3368   6.3450   1.0543   8.7951   1.8924   3.2625   2.3808   28.551   3.3139   16.262   5.7928 12.28935 6.673698 
1 1 1   16    7   38 o   36.709   1.9178   14.262   0.9881   14.392   1.8555   14.113   2.1135   37.036   2.5050   36.381   2.9047 0.6546097 3.835661 
1 1 1   16    7   39 o   56.841   4.3750   37.743   4.9736   37.743   4.9736  ?   ?    56.841   4.3750  ?   ?       ?      ? 
1 1 1   16    8    0 o  399.917   3.4681  1602.19   19.602  1621.11   38.597  1582.65   39.832  402.331   4.7966  397.502   5.0102 4.828674 6.936132 
1 1 1   16    8    1 o  220.984   2.2351  489.184   6.9640  501.224   13.452  476.261   14.438  223.813   3.0052  218.154   3.3092 5.658524 4.470170 
1 1 1   16    8    2 o  152.567   1.6336  232.647   3.5212  218.063   6.8383  248.128   7.2591  147.642   2.3158  157.492   2.3046 -9.849899 3.267151 
1 1 1   16    8    3 o  172.780   1.9319  298.780   4.7186  288.915   9.4402  308.638   9.4341  169.926   2.7777  175.634   2.6857 -5.707382 3.863813 
1 1 1   16    8    4 o  198.361   1.9724  392.475   5.5163  364.004   10.405  424.602   11.741  190.731   2.7276  205.991   2.8499 -15.25954 3.944874 
1 1 1   16    8    5 o  179.463   1.8972  321.582   4.7998  307.449   9.0716  337.462   10.193  175.288   2.5876  183.637   2.7753 -8.348282 3.794469 
1 1 1   16    8    6 o  109.887   1.4335  120.507   2.2217  108.137   4.2332  134.169   4.6756  103.967   2.0358  115.807   2.0187 -11.84032 2.867013 
1 1 1   16    8    7 o  113.124   1.4412  127.925   2.3036  135.825   4.7432  120.465   4.4790  116.518   2.0354  109.731   2.0409 6.786011 2.882359 
1 1 1   16    8    8 o  254.567   2.4994  648.245   8.9889  611.742   17.384  687.329   18.613  247.156   3.5169  261.977   3.5525 -14.82080 4.998845 
1 1 1   16    8    9 o  143.126   1.5894  204.471   3.2089  218.146   6.7922  192.224   6.0826  147.649   2.3001  138.603   2.1942 9.045502 3.178868 
1 1 1   16    8   10 o   91.165   1.2848   83.304   1.6519   76.576   3.3147   89.988   3.2932   87.486   1.8944   94.843   1.7361 -7.356377 2.569611 
1 1 1   16    8   11 o  124.978   1.4883  156.655   2.6158  149.904   5.4804  162.819   5.0043  122.391   2.2389  127.565   1.9615 -5.174049 2.976588 
1 1 1   16    8   12 o  169.501   1.8720  287.377   4.4757  256.441   8.6477  320.566   9.2774  160.050   2.7016  178.953   2.5921 -18.90320 3.744013 
1 1 1   16    8   13 o  290.019   2.7982  841.960   11.464  790.631   22.158  896.983   23.753  280.874   3.9445  299.164   3.9698 -18.29095 5.596336 
1 1 1   16    8   14 o  215.078   2.8214  463.723   8.5803  451.006   17.028  476.639   17.295  212.103   4.0141  218.053   3.9659 -5.950623 5.642787 
1 1 1   16    8   15 o  175.927   1.8386  308.328   4.5518  281.315   8.4541  339.837   9.8611  167.628   2.5217  184.227   2.6764 -16.59901 3.677207 
1 1 1   16    8   16 o  137.074   1.6273  188.112   3.1384  187.632   6.6601  188.541   5.9351  136.900   2.4325  137.248   2.1622 -0.3479309 3.254532 
1 1 1   16    8   17 o   59.137   1.1876   34.809   0.9858   37.647   2.1658   32.437   1.8094   61.336   1.7655   56.938   1.5889 4.398407 2.375222 
1 1 1   16    8   18 o  162.729   1.8078  263.835   4.1305  286.633   9.0655  244.752   7.5878  169.137   2.6799  156.320   2.4270 12.81682 3.615567 
1 1 1   16    8   19 o   83.245   1.5893   68.410   1.8446   58.598   3.2655   81.147   4.2394   76.492   2.1346   89.998   2.3552 -13.50687 3.178610 
1 1 1   16    8   20 o   71.137   1.2435   50.575   1.2486   55.256   2.6143   46.295   2.3900   74.282   1.7597   67.992   1.7576 6.289383 2.487078 
1 1 1   16    8   21 o  109.970   1.5598  121.267   2.4226  120.785   4.9889  121.722   4.7094  109.749   2.2729  110.192   2.1369 -0.4426651 3.119667 
1 1 1   16    8   22 o   13.851   3.1210   1.8371   0.6636   1.3885   1.1059   2.5098   1.6589   12.002   3.9646   15.699   4.8211 -3.697500 6.241919 
1 1 1   16    8   23 f   68.510   1.2566   47.104   1.2157   49.760   2.4207   44.424   2.4422   70.458   1.7178   66.562   1.8345 3.895859 2.513277 
1 1 1   16    8   24 o   99.795   1.5044   99.855   2.1186  104.184   4.4513   95.923   4.0427  101.844   2.1854   97.745   2.0680 4.098213 3.008733 
1 1 1   16    8   25 o   36.608   1.7680   13.348   0.9062   11.096   1.6404   16.128   2.0244   33.198   2.4707   40.017   2.5295 -6.819218 3.535904 
1 1 1   16    8   26 o   80.309   1.3730   64.570   1.5516   61.062   2.8938   68.625   3.3454   77.981   1.8555   82.637   2.0242 -4.656052 2.745908 
1 1 1   16    8   27 o   34.916   1.9503   12.323   0.9629   12.583   1.9538   12.070   1.8985   35.278   2.7692   34.554   2.7472 0.7236481 3.900664 
1 1 1   16    8   28 o   63.716   1.4934   41.216   1.3315   35.119   2.7003   47.146   2.6266   58.990   2.2888   68.441   1.9188 -9.451492 2.986705 
1 1 1   16    8   29 o   50.867   1.4894   25.058   1.0273   33.519   2.6358   19.655   1.6835   57.573   2.2891   44.162   1.9060 13.41090 2.978709 
1 1 1   16    8   30 o   53.946   1.5704   29.802   1.1748   33.125   2.2088   26.026   2.5098   57.278   1.9281   50.613   2.4794 6.665703 3.140882 
1 1 1   16    8   31 o   23.139   3.0015   5.8864   0.9204   6.8628   1.6589   4.6694   2.0675   25.810   3.2136   20.467   5.0703 5.342886 6.002918 
1 1 1   16    8   32 o   58.528   1.4088   34.790   1.1625   37.024   2.2886   32.483   2.3624   60.480   1.8921   56.576   2.0878 3.903736 2.817566 
1 1 1   16    8   33 o   56.546   1.5782   32.744   1.2475   34.213   2.3347   31.058   2.6788   58.018   2.0121   55.074   2.4320 2.944168 3.156420 
1 1 1   16    8   34 o   68.324   1.5179   47.761   1.4601   48.903   2.7955   46.513   3.0566   69.265   2.0180   67.383   2.2681 1.881676 3.035881 
1 1 1   16    8   35 o   13.232   3.4865   0.9823   1.0391   2.8017   1.6282  -2.2272   2.8723   15.661   4.7696   10.802   5.0865 4.858897 6.972919 
1 1 1   16    8   36 o   36.735   2.0513   14.160   1.0633   13.465   2.0244   14.930   2.2395   35.833   2.8249   37.637   2.9751 -1.804234 4.102590 
1 1 1   16    8   37 o   13.700   3.9261   1.7231   1.1828   1.9507   2.4730   1.5145   2.2671   14.149   5.6946   13.251   5.4063 0.8975906 7.852175 
1 1 1   16    8   38 o   33.851   2.2755   12.364   1.0861   13.191   2.3071   11.628   2.0521   34.844   3.3106   32.858   3.1227 1.985619 4.550966 
1 1 1   16    8   39 o   21.886   8.2269   8.8535   4.8845   8.8535   4.8845  ?   ?    21.886   8.2269  ?   ?       ?      ? 
1 1 1   16    9    0 o   74.234   1.2438   54.914   1.3014   49.625   2.4515   60.899   2.7740   70.438   1.7402   78.029   1.7775 -7.591789 2.487530 
1 1 1   16    9    1 o   41.803   1.1535   17.380   0.6632   18.199   1.5575   16.773   1.1551   42.655   1.8257   40.952   1.4103 1.702560 2.306967 
1 1 1   16    9    2 o  205.754   2.1614  423.341   6.2839  410.812   12.190  436.672   12.970  202.616   3.0081  208.891   3.1045 -6.275253 4.322765 
1 1 1   16    9    3 o  158.522   1.7639  251.180   3.9478  274.437   8.1654  229.411   7.6431  165.621   2.4651  151.424   2.5238 14.19661 3.527881 
1 1 1   16    9    4 o  146.200   1.6856  211.349   3.4468  247.821   7.7875  182.388   6.1839  157.380   2.4741  135.019   2.2900 22.36105 3.371256 
1 1 1   16    9    5 o  160.617   1.9002  258.165   4.3159  258.125   8.6968  258.204   8.5678  160.604   2.7075  160.631   2.6669 -0.2658081E-01 3.800423 
1 1 1   16    9    6 o  157.050   1.7740  246.855   3.9387  250.064   7.8029  243.585   7.9534  158.082   2.4680  156.017   2.5489 2.064713 3.547919 
1 1 1   16    9    7 o  189.454   2.0452  358.983   5.4756  373.878   11.287  344.948   10.635  193.266   2.9200  185.641   2.8645 7.624146 4.090386 
1 1 1   16    9    8 o  231.689   2.2878  536.591   7.4811  513.223   14.285  562.286   15.707  226.409   3.1546  236.969   3.3142 -10.56042 4.575532 
1 1 1   16    9    9 o  167.214   1.8115  278.212   4.2344  298.343   9.4710  261.934   7.6585  172.642   2.7429  161.785   2.3669 10.85699 3.622963 
1 1 1   16    9   10 o   65.239   1.2193   41.220   1.0810   51.551   2.7341   34.465   1.7879   71.781   1.9045   58.697   1.5230 13.08384 2.438534 
1 1 1   16    9   11 o  131.712   2.1807   0.0000   0.0000  ?   ?   173.605   5.7446  ?   ?   131.712   2.1807      ?      ? 
1 1 1   16    9   12 o   18.911   5.7020   0.0000   0.0000  ?   ?    3.6188   2.3347  ?   ?    18.911   5.7020      ?      ? 
1 1 1   16    9   13 f  103.795   1.6782  107.305   2.4427   87.340   4.5496  130.452   5.2746   93.417   2.4351  114.173   2.3099 -20.75599 3.356430 
1 1 1   16    9   14 o  180.771   1.8590  326.654   4.7315  336.215   10.095  318.219   8.9057  183.247   2.7544  178.295   2.4975 4.951660 3.718051 
1 1 1   16    9   15 o   88.948   1.3091   79.253   1.6436   76.262   3.3546   82.127   3.2225   87.298   1.9214   90.597   1.7785 -3.298836 2.618136 
1 1 1   16    9   16 o  266.816   2.6608  713.281   10.032  674.718   19.476  754.240   20.687  259.388   3.7543  274.244   3.7716 -14.85638 5.321643 
1 1 1   16    9   17 o   50.799   1.2980   25.826   0.9323   25.043   1.8493   26.622   1.8801   50.023   1.8485   51.576   1.8226 -1.553490 2.595930 
1 1 1   16    9   18 o  109.436   1.6554  119.007   2.5340  109.200   4.5711  131.205   5.6863  104.428   2.1886  114.445   2.4843 -10.01663 3.310870 
1 1 1   16    9   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    9   20 o   28.930   2.1764   9.0335   0.7803   4.6787   1.5514   13.440   1.5698   21.239   3.7885   36.620   2.1433 -15.38169 4.352738 
1 1 1   16    9   21 o   24.396   2.0901   6.0140   0.7154   5.3299   1.4623   6.6693   1.4008   23.021   3.1760   25.771   2.7178 -2.750204 4.180108 
1 1 1   16    9   22 o   56.391   1.3267   31.938   1.0399   32.443   1.8893   31.319   2.3132   56.903   1.6601   55.878   2.0699 1.025009 2.653339 
1 1 1   16    9   23 o  104.399   1.5299  109.413   2.2585  109.465   4.5527  109.363   4.4820  104.420   2.1800  104.378   2.1470 0.4222870E-01 3.059757 
1 1 1   16    9   24 f   35.603   1.9144   12.898   0.9420   9.3819   1.8217   16.663   1.9507   30.499   2.9865   40.708   2.3960 -10.20819 3.828812 
1 1 1   16    9   25 o   57.216   1.4203   33.000   1.1361   34.280   2.1197   31.522   2.4484   58.440   1.8135   55.993   2.1863 2.447960 2.840604 
1 1 1   16    9   26 o   34.436   1.7660   11.941   0.8592   12.349   1.7787   11.560   1.6620   35.000   2.5410   33.872   2.4533 1.128044 3.531987 
1 1 1   16    9   27 o   32.360   2.0300   10.460   0.9033   11.640   2.1565   9.6092   1.5544   33.865   3.1841   30.855   2.5190 3.010160 4.059968 
1 1 1   16    9   28 f   24.249   2.7140   6.2455   0.8568   6.8444   1.4991   5.4467   1.9999   25.966   2.8868   22.533   4.5968 3.432316 5.428060 
1 1 1   16    9   29 o   21.849   2.8948   4.8996   0.8612   3.7878   1.4807   6.4451   2.0582   18.779   4.0575   24.919   4.1298 -6.140221 5.789537 
1 1 1   16    9   30 o   94.951   1.5139   91.082   2.0289   97.567   4.2639   85.196   3.8707   98.152   2.1721   91.751   2.1094 6.400475 3.027782 
1 1 1   16    9   31 o   28.427   2.4114   8.3344   0.9421   5.6525   1.7203   11.581   2.0828   23.304   3.6911   33.550   3.1040 -10.24661 4.822775 
1 1 1   16    9   32 o   53.468   1.6003   29.155   1.2057   30.671   2.3501   27.559   2.4760   54.947   2.1385   51.988   2.3813 2.959362 3.200605 
1 1 1   16    9   33 o   77.923   1.5429   61.592   1.6902   67.526   3.6864   56.568   3.1212   81.310   2.2669   74.535   2.0937 6.774605 3.085847 
1 1 1   16    9   34 o   67.437   1.5512   46.471   1.4642   45.785   2.6941   47.287   3.2072   67.016   2.0101   67.859   2.3631 -0.8434219 3.102378 
1 1 1   16    9   35 o   17.656   3.6334   3.6781   0.9789   4.2854   1.8493   2.9952   2.0797   19.185   4.8215   16.127   5.4368 3.057920 7.266814 
1 1 1   16    9   36 o   27.648   3.2676   9.1167   1.1416   11.044   2.0122   6.5894   2.6388   32.275   3.1172   23.021   5.7439 9.254143 6.535211 
1 1 1   16    9   37 o   23.837   2.9430   6.4426   0.9644   7.0134   1.9016   5.8552   1.9569   25.281   3.7608   22.393   4.5277 2.888254 5.885911 
1 1 1   16    9   38 o   26.911   3.2994   8.5036   1.2080   6.1532   2.2149   11.323   2.6573   22.318   5.0754   31.504   4.2173 -9.185720 6.598876 
1 1 1   16   10    0 o  530.407   4.4983  2822.29   33.734  2895.21   67.519  2749.48   67.418  537.275   6.2835  523.540   6.4387 13.73511 8.996616 
1 1 1   16   10    1 o  250.568   2.4198  628.497   8.5723  648.692   17.212  608.461   17.077  254.581   3.3805  246.555   3.4632 8.026169 4.839588 
1 1 1   16   10    2 o  255.159   2.5970  651.775   9.3483  722.700   19.209  584.537   18.211  268.689   3.5746  241.630   3.7683 27.05875 5.194050 
1 1 1   16   10    3 o  177.544   1.9046  315.186   4.7728  346.844   9.8611  285.490   9.2498  186.179   2.6483  168.908   2.7381 17.27122 3.809291 
1 1 1   16   10    4 o  206.491   2.1377  425.594   6.2218  402.023   11.723  452.253   13.259  200.421   2.9245  212.561   3.1188 -12.14006 4.275486 
1 1 1   16   10    5 o   92.225   1.3504   84.142   1.7434  101.557   3.9014   70.072   3.1519  100.756   1.9361   83.693   1.8830 17.06211 2.700755 
1 1 1   16   10    6 o   94.490   1.3310   89.166   1.7639   91.352   3.8400   87.309   3.2625   95.557   2.0093   93.423   1.7461 2.133179 2.661940 
1 1 1   16   10    7 o  229.840   2.2607  528.892   7.3481  521.524   14.632  536.325   14.761  228.232   3.2055  231.449   3.1888 -3.217392 4.521477 
1 1 1   16   10    8 o   36.717   1.3900   13.453   0.7171   15.959   1.5237   11.225   1.3548   39.940   1.9075   33.495   2.0223 6.444382 2.779985 
1 1 1   16   10    9 o  178.970   1.9214  319.255   4.8129  336.900   10.666  304.745   8.7706  183.444   2.9071  174.495   2.5131 8.948700 3.842817 
1 1 1   16   10   10 o   48.980   1.2973   24.306   0.8772   17.636   1.7080   31.347   1.8033   41.983   2.0342   55.978   1.6107 -13.99450 2.594660 
1 1 1   16   10   11 o  230.398   2.2596  531.931   7.3567  515.911   14.865  547.627   14.564  226.953   3.2750  233.843   3.1141 -6.889999 4.519225 
1 1 1   16   10   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   10   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   10   14 o  130.151   1.5288  169.191   2.8038  176.388   5.9658  162.810   5.2900  132.753   2.2470  127.549   2.0737 5.203590 3.057632 
1 1 1   16   10   15 o   55.709   1.2238   30.537   0.9435   22.115   1.6681   41.503   2.1719   47.013   1.7741   64.405   1.6861 -17.39233 2.447526 
1 1 1   16   10   16 o  122.042   1.6140  149.102   2.7852  149.275   5.6279  148.934   5.5142  122.110   2.3044  121.974   2.2604 0.1369934 3.227989 
1 1 1   16   10   17 o  139.108   1.5673  193.769   3.0827  190.685   6.1870  196.832   6.1440  138.002   2.2416  140.213   2.1910 -2.210632 3.134514 
1 1 1   16   10   18 o   67.286   1.5580   46.969   1.3993   56.085   2.5344   35.730   3.1242   74.858   1.6928   59.714   2.6160 15.14409 3.115907 
1 1 1   16   10   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   10   20 o   22.997   2.0479   5.3411   0.6605   6.0948   1.3148   4.5803   1.3271   24.644   2.6676   21.350   3.1079 3.293644 4.095749 
1 1 1   16   10   21 f   29.705   2.0963   9.4906   0.7981   5.4129   1.6835   13.167   1.5176   23.173   3.6323   36.238   2.0939 -13.06452 4.192643 
1 1 1   16   10   22 o   59.640   1.2987   35.597   1.0889   36.594   2.3439   34.732   2.0337   60.410   1.9400   58.870   1.7272 1.540115 2.597494 
1 1 1   16   10   23 o   15.298   2.9676   2.3922   0.6682   3.3208   1.4868   1.6343   1.2134   17.736   4.2425   12.860   4.1506 4.875603 5.935165 
1 1 1   16   10   24 o   56.074   1.3902   31.391   1.0968   34.981   2.3808   28.324   2.0337   59.025   2.0168   53.123   1.9141 5.901836 2.780497 
1 1 1   16   10   25 o   67.285   1.3601   45.435   1.2932   42.910   2.5221   48.092   2.6542   65.367   1.9292   69.203   1.9177 -3.836617 2.720173 
1 1 1   16   10   26 o   32.919   2.0292   11.139   0.9201   13.981   1.8371   8.2882   1.8432   37.242   2.4664   28.595   3.2229 8.647291 4.058345 
1 1 1   16   10   27 o   69.133   1.3847   48.125   1.3414   47.364   2.8938   48.783   2.5006   68.590   2.1095   69.675   1.7945 -1.084641 2.769494 
1 1 1   16   10   28 o   48.876   1.5287   24.017   1.0532   21.449   1.9907   26.901   2.2364   46.112   2.1585   51.640   2.1654 -5.528427 3.057439 
1 1 1   16   10   29 o   21.970   2.7996   5.4853   0.8177   8.5432   1.6067   2.3163   1.6650   28.975   2.7724   14.965   4.8646 14.01028 5.599218 
1 1 1   16   10   30 o   30.411   2.5427   9.6195   1.0865   8.5985   2.2057   10.611   2.1412   28.741   3.8372   32.081   3.3371 -3.340311 5.085326 
1 1 1   16   10   31 o   53.441   1.5135   28.903   1.1416   30.858   2.3992   27.129   2.1780   55.149   2.1752   51.733   2.1051 3.416187 3.027054 
1 1 1   16   10   32 o   33.011   2.3843   11.596   1.0725   14.205   2.0582   8.7583   2.2395   37.188   2.7674   28.833   3.8835 8.354481 4.768639 
1 1 1   16   10   33 o   28.668   2.8911   9.0912   1.0785   7.4957   2.4361   10.359   1.9354   25.775   4.9024   31.561   3.0661 -5.785294 5.782249 
1 1 1   16   10   34 o   36.377   2.3121   13.855   1.1749   14.583   2.6173   13.262   2.1320   37.094   3.5280   35.659   2.9894 1.435051 4.624150 
1 1 1   16   10   35 o   12.555   3.7931  -0.1499   1.3234   1.9415   2.2057  -3.2870   3.3085   14.158   5.4723   10.951   5.2539 3.207003 7.586135 
1 1 1   16   10   36 o   26.193   3.2940   7.9266   1.1816   8.7183   2.2917   7.0840   2.4392   28.079   4.0808   24.308   5.1719 3.771137 6.588000 
1 1 1   16   10   37 o   60.451   1.6591   37.967   1.4153   40.160   2.8017   35.727   2.8600   62.307   2.2483   58.594   2.4405 3.713131 3.318271 
1 1 1   16   10   38 f   15.187   3.8741   2.7664   1.0313   2.3992   1.7418   3.2993   2.5283   14.243   4.9664   16.131   5.9471 -1.887699 7.748113 
1 1 1   16   11    0 o  176.774   1.9009  312.784   4.7032  313.946   8.6968  311.415   10.242  177.141   2.4548  176.407   2.9030 0.7332764 3.801721 
1 1 1   16   11    1 f   70.959   1.3101   49.283   1.2879   37.414   2.2456   65.243   3.0198   61.158   1.8359   80.761   1.8696 -19.60300 2.620296 
1 1 1   16   11    2 o  168.867   1.9135  284.936   4.5501  277.779   8.5739  293.029   9.6952  166.616   2.5730  171.117   2.8329 -4.501205 3.826950 
1 1 1   16   11    3 o  119.751   1.4662  143.264   2.4799  135.564   4.7739  151.588   5.1610  116.408   2.0505  123.094   2.0963 -6.686386 2.932441 
1 1 1   16   11    4 o  285.024   2.7811  812.455   11.178  785.786   21.221  842.136   23.618  280.106   3.7881  289.942   4.0728 -9.835297 5.562136 
1 1 1   16   11    5 o  199.586   2.1065  397.358   5.9260  367.239   11.148  431.536   12.650  191.545   2.9101  207.628   3.0464 -16.08270 4.213010 
1 1 1   16   11    6 o  147.131   1.7141  216.189   3.5536  225.340   7.5633  208.079   6.7031  150.058   2.5201  144.204   2.3242 5.854004 3.428219 
1 1 1   16   11    7 o  258.028   2.4821  664.883   9.0237  705.687   19.283  628.995   16.961  265.434   3.6323  250.622   3.3837 14.81145 4.964188 
1 1 1   16   11    8 o  103.476   1.8941   0.0000   0.0000  ?   ?   107.124   3.9199  ?   ?   103.476   1.8941      ?      ? 
1 1 1   16   11    9 o  159.694   1.7075  254.224   3.8426  281.880   8.2114  229.899   7.2223  167.823   2.4465  151.564   2.3826 16.25865 3.414943 
1 1 1   16   11   10 o   53.213   1.1532   27.418   0.8408   35.660   2.0828   21.839   1.4100   59.702   1.7443   46.724   1.5089 12.97816 2.306403 
1 1 1   16   11   11 o  231.049   2.6705  538.990   8.5590  574.267   15.759  497.055   18.733  239.445   3.2908  222.653   4.2068 16.79190 5.341011 
1 1 1   16   11   12 o  110.526   2.9045  122.305   6.4205  122.305   6.4205  ?   ?   110.526   2.9045  ?   ?       ?      ? 
1 1 1   16   11   13 o  117.652   1.8016   0.0000   0.0000  ?   ?   138.492   4.2394  ?   ?   117.652   1.8016      ?      ? 
1 1 1   16   11   14 o  246.445   2.4118  608.068   8.3982  583.569   16.263  634.229   17.366  241.323   3.3696  251.567   3.4516 -10.24402 4.823634 
1 1 1   16   11   15 o   34.508   1.7878   12.135   0.8390   10.506   1.8954   13.428   1.5053   32.386   2.9263   36.629   2.0548 -4.242416 3.575629 
1 1 1   16   11   16 o  131.852   1.5841  173.015   2.9303  160.266   5.3606  188.387   6.4635  126.534   2.1183  137.171   2.3560 -10.63666 3.168247 
1 1 1   16   11   17 o   79.838   1.2685   63.787   1.4311   67.765   2.9123   59.944   2.8140   82.286   1.7696   77.390   1.8180 4.895920 2.537077 
1 1 1   16   11   18 o   47.136   1.7461   22.243   1.1562   18.509   2.2057   26.358   2.4299   42.977   2.5661   51.294   2.3686 -8.317196 3.492191 
1 1 1   16   11   19 o   8.5220   2.7208  -1.1285   0.6804  -2.0982   1.1520   0.2703   1.6620   6.0494   2.9479   10.995   4.5738 -4.945130 5.441500 
1 1 1   16   11   20 o   54.048   1.2557   29.405   0.9427   27.878   2.0767   30.674   1.7265   52.747   1.9685   55.349   1.5596 -2.602070 2.511461 
1 1 1   16   11   21 o   75.905   1.3680   57.614   1.4652   62.165   3.0904   53.511   2.7863   78.746   1.9623   73.065   1.9067 5.681190 2.736093 
1 1 1   16   11   22 o   85.106   1.3856   71.943   1.6433   79.783   3.7509   65.830   2.9245   89.174   2.1031   81.037   1.8044 8.137077 2.771131 
1 1 1   16   11   23 o  131.265   1.5399  173.064   2.8547  171.943   5.8737  174.124   5.5542  130.834   2.2447  131.696   2.1087 -0.8617096 3.079826 
1 1 1   16   11   24 o   52.608   1.3716   27.899   1.0088   22.244   1.9538   33.936   2.0859   47.058   2.0759   58.158   1.7933 -11.09920 2.743250 
1 1 1   16   11   25 o   59.479   1.3839   35.074   1.1468   27.049   2.0582   45.171   2.5897   51.892   1.9832   67.066   1.9307 -15.17426 2.767796 
1 1 1   16   11   26 o   79.102   1.4290   62.951   1.5785   62.586   3.4683   63.256   2.8969   78.851   2.1993   79.353   1.8253 -0.5017929 2.858065 
1 1 1   16   11   27 o   41.601   1.5274   17.512   0.8835   22.297   1.8555   13.164   1.6865   47.075   1.9708   36.127   2.3342 10.94861 3.054887 
1 1 1   16   11   28 f  112.216   1.6705  127.274   2.6500  132.569   5.3606  122.096   5.2408  114.536   2.3402  109.897   2.3844 4.638916 3.340939 
1 1 1   16   11   29 o   29.462   2.2885   8.9288   0.9232   8.6292   2.1320   9.1576   1.6282   28.920   3.6860   30.004   2.7132 -1.084763 4.576936 
1 1 1   16   11   30 o   35.897   2.2086   13.361   1.1016   14.690   2.0736   11.855   2.3501   37.932   2.7333   33.863   3.4700 4.069000 4.417213 
1 1 1   16   11   31 o   48.245   1.6806   23.708   1.1450   25.467   2.3132   21.983   2.2671   50.042   2.3113   46.449   2.4405 3.592960 3.361221 
1 1 1   16   11   32 o   55.001   1.4757   30.717   1.1454   30.339   2.1995   31.129   2.3900   54.679   2.0113   55.324   2.1600 -0.6452179 2.951465 
1 1 1   16   11   33 o   61.508   1.6510   38.736   1.4344   41.457   2.9061   36.084   2.8324   63.673   2.2821   59.343   2.3865 4.330452 3.301966 
1 1 1   16   11   34 o   21.541   2.9587   5.1015   0.8825   6.1071   1.8401   4.1748   1.6957   23.886   3.8518   19.196   4.4921 4.690727 5.917372 
1 1 1   16   11   35 o   55.607   1.8587   32.173   1.4598   30.910   2.9522   33.408   2.8877   54.460   2.7104   56.754   2.5440 -2.294334 3.717303 
1 1 1   16   11   36 o   19.970   4.0263   5.0223   1.2225   3.7755   2.4177   6.2976   2.4730   17.395   5.8619   22.544   5.5211 -5.149715 8.052622 
1 1 1   16   11   37 o   13.017   3.7075   1.4965   1.0070   1.9507   2.4791   1.1858   1.6957   14.165   5.7014   11.870   4.7409 2.294596 7.414969 
1 1 1   16   11   38 o   13.884   4.3444   1.2200   1.5174   2.6573   4.1748   0.3994   2.3839   15.988   6.9652   11.779   5.1942 4.209533 8.688715 
1 1 1   16   12    0 o  184.410   1.9739  334.751   4.9871  303.547   8.4879  379.201   12.091  174.177   2.4366  194.643   3.1060 -20.46515 3.947714 
1 1 1   16   12    1 o  100.946   1.3312  100.488   1.8715   87.506   3.3024  117.467   4.3192   93.530   1.7654  108.361   1.9930 -14.83086 2.662452 
1 1 1   16   12    2 o  226.983   2.2965  514.612   7.3567  559.383   15.452  473.926   14.042  236.384   3.2684  217.583   3.2268 18.80104 4.592958 
1 1 1   16   12    3 o   52.292   1.1740   27.376   0.8597   21.940   1.6404   33.362   1.8063   46.833   1.7514   57.752   1.5639 -10.91951 2.347988 
1 1 1   16   12    4 o  176.439   1.9217  310.645   4.7685  326.550   10.297  296.927   8.8811  180.625   2.8505  172.252   2.5780 8.373383 3.843305 
1 1 1   16   12    5 o  196.869   1.9767  386.565   5.4747  365.411   10.193  411.110   11.827  191.079   2.6672  202.659   2.9180 -11.58014 3.953307 
1 1 1   16   12    6 o   31.302   1.5929   9.6918   0.6832   13.947   1.5636   6.3898   1.2134   37.336   2.0940   25.269   2.4010 12.06645 3.185896 
1 1 1   16   12    7 o   85.693   1.1842   73.505   1.4338   70.211   2.8754   76.782   2.8600   83.776   1.7161   87.610   1.6322 -3.834198 2.368397 
1 1 1   16   12    8 o  123.680   1.4256  148.063   2.4100  190.571   6.0150  119.645   4.0212  138.003   2.1793  109.357   1.8386 28.64574 2.851262 
1 1 1   16   12    9 o  375.211   3.3141  1407.77   17.516  1503.32   37.534  1324.16   32.843  387.069   4.8485  363.353   4.5194 23.71564 6.628154 
1 1 1   16   12   10 o   99.525   1.9801   0.0000   0.0000  ?   ?    99.112   3.9414  ?   ?    99.525   1.9801      ?      ? 
1 1 1   16   12   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   12   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   12   13 o  121.343   1.4778  146.792   2.5213  156.414   5.4682  138.559   4.6787  125.015   2.1870  117.672   1.9880 7.342964 2.955534 
1 1 1   16   12   14 f  145.447   1.6914  211.461   3.4698  219.178   7.3175  204.503   6.5987  147.962   2.4728  142.933   2.3083 5.028641 3.382724 
1 1 1   16   12   15 o  135.264   1.6731  183.043   3.1984  189.413   6.5864  177.030   6.2177  137.548   2.3942  132.980   2.3378 4.568665 3.346301 
1 1 1   16   12   16 o  143.679   1.6242  206.702   3.3001  204.128   6.6017  209.274   6.5987  142.784   2.3118  144.574   2.2821 -1.790741 3.248437 
1 1 1   16   12   17 o   60.189   1.4314   35.962   1.2077   43.475   2.6604   29.715   2.2118   65.898   2.0185   54.480   2.0299 11.41748 2.862717 
1 1 1   16   12   18 o  105.766   2.0230  112.200   3.0251  109.741   6.0641  114.647   6.0365  104.605   2.8986  106.926   2.8227 -2.320633 4.045930 
1 1 1   16   12   19 o   28.659   1.8313   8.2735   0.7378   9.0778   1.4500   7.4404   1.5022   30.089   2.4095   27.229   2.7585 2.859787 3.662636 
1 1 1   16   12   20 o   88.671   1.2995   78.748   1.6291   77.230   3.1979   80.324   3.3208   87.802   1.8211   89.540   1.8544 -1.738251 2.599083 
1 1 1   16   12   21 o   75.521   1.3117   56.670   1.3897   49.533   2.5313   65.357   3.0812   70.301   1.8004   80.742   1.9081 -10.44101 2.623361 
1 1 1   16   12   22 o   55.399   1.4297   31.015   1.1003   33.128   2.0367   28.533   2.3931   57.487   1.7715   53.311   2.2445 4.175781 2.859334 
1 1 1   16   12   23 o   56.793   1.4276   31.863   1.1302   26.419   1.9999   38.938   2.5989   51.310   1.9488   62.275   2.0866 -10.96534 2.855150 
1 1 1   16   12   24 o   52.849   1.3727   27.755   1.0154   22.668   1.8432   33.995   2.2610   47.514   1.9397   58.185   1.9429 -10.67148 2.745398 
1 1 1   16   12   25 o   23.235   2.3422   5.4745   0.7670   4.8660   1.5084   6.1041   1.5606   21.908   3.4425   24.562   3.1768 -2.654043 4.684302 
1 1 1   16   12   26 o   88.915   1.4681   79.391   1.8428   85.905   3.8523   73.418   3.5328   92.402   2.0845   85.427   2.0677 6.975487 2.936108 
1 1 1   16   12   27 o   11.090   3.1187   0.1530   0.7567  -1.0906   1.2595   2.0244   1.8954   7.4906   3.4821   14.689   5.1751 -7.198813 6.237487 
1 1 1   16   12   28 o   27.738   2.2783   7.9392   0.8772   6.9028   1.8616   8.8627   1.6589   25.939   3.5885   29.537   2.8082 -3.597702 4.556623 
1 1 1   16   12   29 o   41.910   1.8197   17.802   1.0756   18.957   2.2794   16.770   2.0367   43.177   2.6396   40.644   2.5056 2.533821 3.639443 
1 1 1   16   12   30 o   18.696   2.8593   3.8489   0.7635   2.1258   1.5729   5.4743   1.4838   14.329   4.7281   23.062   3.2169 -8.733448 5.718668 
1 1 1   16   12   31 o   40.715   1.8142   17.052   1.0299   18.432   1.9415   15.492   2.1934   42.573   2.2802   38.858   2.8223 3.714729 3.628364 
1 1 1   16   12   32 o   27.889   2.4093   8.1160   0.9486   7.4158   1.8493   8.8535   1.9476   26.632   3.4720   29.146   3.3412 -2.514286 4.818530 
1 1 1   16   12   33 o   26.987   2.7431   7.7758   1.0452   8.1500   2.0705   7.3943   2.1105   27.704   3.7368   26.270   4.0169 1.434389 5.486276 
1 1 1   16   12   34 o   11.261   3.1274   0.5538   0.8097  -0.8970   1.6620   1.9323   1.5790   8.9399   4.0934   13.583   4.7293 -4.642811 6.254808 
1 1 1   16   12   35 o   9.4561   3.2959  -2.5498   1.0675  -2.9829   1.5483  -1.5882   3.4376   6.6652   3.2828   12.247   5.7161 -5.581765 6.591706 
1 1 1   16   12   36 o   11.284   3.5012   0.1797   0.9987   0.8694   1.4653  -1.2964   3.1365   10.849   4.3765   11.720   5.4662 -0.8710833 7.002357 
1 1 1   16   12   37 o   59.307   1.6499   36.611   1.3547   36.821   2.4330   36.348   3.0566   59.773   2.0352   58.841   2.5974 0.9317017 3.299756 
1 1 1   16   12   38 o   22.150   4.6132   6.9779   1.5479   6.5956   3.9107   7.2284   2.5620   20.520   7.4127   23.780   5.4935 -3.259533 9.226406 
1 1 1   16   13    0 o   22.402   1.7043   5.0104   0.5272   6.8229   1.1581   3.4959   0.9677   26.114   2.2175   18.691   2.5886 7.423115 3.408557 
1 1 1   16   13    1 o  339.713   3.2004  1156.68   15.373  1169.83   30.576  1143.39   30.920  341.662   4.4745  337.763   4.5771 3.898590 6.400897 
1 1 1   16   13    2 o  301.563   2.9101  910.998   12.410  894.667   24.573  927.660   25.071  298.833   4.1115  304.292   4.1195 -5.459137 5.820172 
1 1 1   16   13    3 o   97.238   1.2358   91.841   1.6488   75.040   2.7771  116.392   4.0581   86.613   1.6032  107.864   1.8811 -21.25066 2.471592 
1 1 1   16   13    4 o  151.957   1.6074  231.103   3.4529  223.036   6.8936  239.198   6.9181  149.298   2.3087  154.615   2.2372 -5.317581 3.214811 
1 1 1   16   13    5 o  210.086   2.0489  441.290   6.0810  419.186   11.744  465.024   12.611  204.639   2.8695  215.533   2.9254 -10.89406 4.097833 
1 1 1   16   13    6 o  147.231   1.6330  216.004   3.3870  192.540   6.3590  242.743   7.2468  138.713   2.2922  155.749   2.3265 -17.03592 3.265945 
1 1 1   16   13    7 o  240.098   3.2543   0.0000   0.0000  ?   ?   577.293   15.627  ?   ?   240.098   3.2543      ?      ? 
1 1 1   16   13    8 o   64.219   1.1255   41.246   1.0220   40.283   2.0122   42.240   2.0767   63.458   1.5854   64.980   1.5979 -1.522850 2.250988 
1 1 1   16   13    9 o  134.227   1.5721  180.249   2.9816  168.929   5.8429  192.046   6.0887  129.923   2.2486  138.531   2.1976 -8.606979 3.144151 
1 1 1   16   13   10 o  115.085   2.8028   0.0000   0.0000  ?   ?   132.600   6.4512  ?   ?   115.085   2.8028      ?      ? 
1 1 1   16   13   11 o  120.265   2.6272  144.777   6.3191  144.777   6.3191  ?   ?   120.265   2.6272  ?   ?       ?      ? 
1 1 1   16   13   12 o  126.502   2.2243  157.859   3.8732  178.591   9.2621  142.958   6.6570  133.512   3.4686  119.493   2.7855 14.01942 4.448659 
1 1 1   16   13   13 o  119.741   2.1640  143.499   5.1825  143.499   5.1825  ?   ?   119.741   2.1640  ?   ?       ?      ? 
1 1 1   16   13   14 o   63.342   1.2374   40.250   1.1027   42.203   2.1228   38.139   2.2948   64.947   1.6342   61.736   1.8585 3.211082 2.474837 
1 1 1   16   13   15 o   82.189   1.2838   67.536   1.4873   68.899   3.1396   66.309   2.8262   82.974   1.8919   81.404   1.7359 1.569412 2.567640 
1 1 1   16   13   16 o   50.671   1.3492   25.680   0.9659   24.932   1.8708   26.478   1.9968   49.910   1.8742   51.432   1.9412 -1.521717 2.698328 
1 1 1   16   13   17 o  149.635   2.1072  223.636   4.1906  220.268   6.9366  228.775   10.586  148.294   2.3388  150.977   3.5059 -2.683304 4.214387 
1 1 1   16   13   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   13   19 o   34.604   1.6280   12.247   0.7744   9.3082   1.5882   15.044   1.5114   30.458   2.6072   38.750   1.9502 -8.291439 3.255907 
1 1 1   16   13   20 o   44.949   1.4860   20.038   0.9319   15.578   1.6865   25.547   2.0828   39.416   2.1394   50.481   2.0630 -11.06460 2.971997 
1 1 1   16   13   21 o   64.918   1.2687   42.186   1.1633   44.332   2.4207   40.200   2.2395   66.504   1.8200   63.333   1.7680 3.170712 2.537389 
1 1 1   16   13   22 o   90.573   1.3511   81.494   1.7024   74.969   3.0167   89.945   3.9076   86.475   1.7443   94.672   2.0638 -8.196419 2.702134 
1 1 1   16   13   23 o   36.878   1.9356   13.817   0.9866   17.999   2.0613   9.9778   1.8924   42.305   2.4363   31.451   3.0084 10.85328 3.871140 
1 1 1   16   13   24 o   62.925   1.3116   39.750   1.1655   39.755   2.2610   39.745   2.4054   62.937   1.7962   62.914   1.9116 0.2245712E-01 2.623136 
1 1 1   16   13   25 o   15.176   3.2739   2.2159   0.8526   0.5990   1.8616   3.5819   1.5729   11.996   4.8974   18.355   4.3462 -6.359222 6.547822 
1 1 1   16   13   26 o   24.558   2.6939   6.7889   0.8094   8.8750   1.4285   4.0612   1.8678   29.666   2.4076   19.449   4.8199 10.21683 5.387786 
1 1 1   16   13   27 o   17.594   2.9221   3.4049   0.7731   1.3210   1.8063   4.9643   1.3517   13.089   4.9801   22.099   3.0583 -9.009781 5.844167 
1 1 1   16   13   28 o   77.724   1.4342   60.642   1.5695   68.410   3.3792   53.904   2.9307   82.341   2.0519   73.107   2.0044 9.234558 2.868458 
1 1 1   16   13   29 o   20.088   2.8875   4.2011   0.8413   1.4561   1.4776   7.8305   1.9538   12.635   4.5573   27.542   3.5469 -14.90752 5.774902 
1 1 1   16   13   30 o  101.205   1.6156  104.141   2.3065  109.962   4.5435   98.138   4.6848  104.149   2.1812   98.261   2.3838 5.888168 3.231174 
1 1 1   16   13   31 o   42.036   1.6252   17.993   0.9653   17.295   1.9415   18.684   1.9200   41.206   2.3559   42.866   2.2396 -1.659912 3.250498 
1 1 1   16   13   32 o   33.010   2.2441   11.255   1.0332   10.555   1.8555   12.134   2.3316   31.962   2.9026   34.057   3.4232 -2.094059 4.488136 
1 1 1   16   13   33 o   51.332   1.6114   26.986   1.1656   26.846   2.4453   27.113   2.2272   51.145   2.3906   51.519   2.1615 -0.3745689 3.222879 
1 1 1   16   13   34 o   45.904   1.9398   21.900   1.2523   18.939   2.4637   24.960   2.5467   42.653   2.8881   49.156   2.5904 -6.502701 3.879644 
1 1 1   16   13   35 o   37.598   2.2184   14.962   1.1668   14.887   2.1535   15.050   2.5467   37.673   2.8581   37.522   3.3936 0.1513443 4.436788 
1 1 1   16   13   36 o   44.792   2.0246   20.752   1.2548   26.600   2.9891   16.521   2.1627   49.989   2.9897   39.595   2.7310 10.39416 4.049268 
1 1 1   16   13   37 o   49.217   2.1258   25.919   1.4792   25.092   2.9491   26.751   2.9676   48.385   3.0475   50.049   2.9646 -1.663857 4.251671 
1 1 1   16   13   38 o   11.209   3.7231  -0.8474   1.3321  -1.1090   3.8615  -0.7096   2.0337   12.622   5.9299   9.7968   4.5034 2.824700 7.446111 
1 1 1   16   14    0 o   59.075   1.1746   35.069   0.9751   31.350   1.9845   38.661   1.9169   55.981   1.7725   62.170   1.5417 -6.188774 2.349147 
1 1 1   16   14    1 o  187.992   1.9930  353.006   5.2873  334.166   10.067  373.847   11.136  182.724   2.7547  193.261   2.8811 -10.53691 3.986088 
1 1 1   16   14    2 o  274.879   2.5958  755.879   10.080  793.801   20.911  720.586   19.461  281.522   3.7139  268.235   3.6276 13.28717 5.191618 
1 1 1   16   14    3 o  133.334   1.4900  177.004   2.7897  190.627   6.1102  165.559   5.1333  138.028   2.2134  128.640   1.9952 9.388184 2.979940 
1 1 1   16   14    4 o  170.072   1.8442  287.989   4.4038  311.402   9.6584  268.367   8.0947  176.385   2.7379  163.758   2.4715 12.62735 3.688415 
1 1 1   16   14    5 o  191.738   1.8553  366.976   5.0105  349.517   9.4065  386.875   10.721  186.878   2.5167  196.598   2.7267 -9.720078 3.710638 
1 1 1   16   14    6 o   80.065   1.2254   63.396   1.3628   46.937   2.4515   84.001   3.0689   68.496   1.7895   91.635   1.6745 -23.13875 2.450789 
1 1 1   16   14    7 o  153.784   1.7062  236.274   3.7001  246.150   7.8244  227.414   7.0195  156.823   2.4947  150.745   2.3283 6.078033 3.412354 
1 1 1   16   14    8 o  120.331   1.4284  144.723   2.4233  148.356   5.1149  141.453   4.6049  121.762   2.1004  118.901   1.9365 2.860596 2.856812 
1 1 1   16   14    9 o   84.579   1.3043   71.441   1.5568   75.199   3.2747   68.036   2.9676   86.694   1.8887   82.464   1.7993 4.230766 2.608566 
1 1 1   16   14   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   14   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   14   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   14   13 o   23.230   2.1126   5.4280   0.6848   5.1517   1.4838   5.6648   1.2718   22.675   3.2719   23.785   2.6736 -1.110115 4.225287 
1 1 1   16   14   14 o   70.687   1.3018   49.943   1.2995   46.040   2.5129   54.122   2.6911   67.830   1.8524   73.543   1.8296 -5.713829 2.603571 
1 1 1   16   14   15 o   14.135   3.0271   1.9247   0.7011   2.9368   1.3916   0.8970   1.4131   16.772   4.1628   11.498   4.3960 5.274812 6.054227 
1 1 1   16   14   16 o   94.853   1.3375   90.030   1.7836   90.510   3.8123   89.607   3.3515   95.085   2.0047   94.621   1.7710 0.4642639 2.674967 
1 1 1   16   14   17 o   65.406   1.7589   42.692   1.6209   46.900   3.4744   39.011   3.0382   68.412   2.5393   62.399   2.4345 6.013138 3.517806 
1 1 1   16   14   18 o   36.209   1.4886   13.039   0.7437   13.889   1.7388   12.405   1.2995   37.223   2.3356   35.194   1.8461 2.028790 2.977106 
1 1 1   16   14   19 o   37.062   1.7670   13.799   0.9208   11.714   1.7879   16.014   1.8985   34.165   2.6166   39.960   2.3755 -5.795036 3.534078 
1 1 1   16   14   20 o   66.308   1.3227   43.625   1.2272   49.763   2.7617   38.716   2.2088   70.456   1.9599   62.159   1.7767 8.296604 2.645349 
1 1 1   16   14   21 o   84.016   1.4576   70.445   1.7237   61.907   3.2164   80.305   3.7140   78.560   2.0471   89.471   2.0756 -10.91148 2.915217 
1 1 1   16   14   22 o   41.395   1.5027   17.132   0.8673   16.487   1.5636   17.934   1.9476   40.539   1.9286   42.251   2.3049 -1.712055 3.005299 
1 1 1   16   14   23 o  139.508   1.7011  195.840   3.3452  194.113   6.9949  197.422   6.4113  138.880   2.5183  140.136   2.2875 -1.256760 3.402172 
1 1 1   16   14   24 o   44.367   1.7239   19.860   1.0670   15.332   2.0306   24.874   2.2487   39.006   2.6029   49.729   2.2610 -10.72294 3.447782 
1 1 1   16   14   25 o   45.530   1.5654   20.995   0.9790   21.860   1.7449   19.888   2.2303   46.648   1.8703   44.413   2.5108 2.235332 3.130856 
1 1 1   16   14   26 o   53.775   1.5283   29.055   1.1597   31.027   2.4453   27.276   2.2057   55.499   2.2030   52.051   2.1188 3.448524 3.056555 
1 1 1   16   14   27 f   38.094   1.7410   14.785   0.9212   15.836   1.7080   13.554   1.9999   39.624   2.1553   36.563   2.7349 3.061733 3.482044 
1 1 1   16   14   28 o   15.130   2.4803   1.9640   0.6477  -0.2918   1.1182   5.0688   1.5391   8.0439   3.5510   22.216   3.4639 -14.17186 4.960643 
1 1 1   16   14   29 o   32.315   2.4169   10.800   1.0993   10.227   2.2764   11.336   2.1258   31.422   3.6223   33.207   3.2008 -1.785883 4.833848 
1 1 1   16   14   30 o   18.268   3.3472   3.7117   0.8618   3.1918   2.0797   4.0796   1.4715   17.094   5.4255   19.443   3.9216 -2.348879 6.694445 
1 1 1   16   14   31 o   80.486   1.7255   66.172   1.9614   69.572   3.9045   62.739   3.9414   82.616   2.3630   78.356   2.5150 4.259819 3.451003 
1 1 1   16   14   32 o   43.410   1.7253   19.471   1.0455   16.527   2.1381   22.287   2.0459   40.070   2.6680   46.750   2.1882 -6.680145 3.450516 
1 1 1   16   14   33 f   14.029   3.6683   1.9174   0.9386   1.4500   1.6159   2.5651   2.2395   12.560   4.7298   15.499   5.6085 -2.938739 7.336593 
1 1 1   16   14   34 o   16.787   3.6607   3.2733   0.9527   2.9460   1.8094   3.6372   2.0122   16.001   5.0588   17.573   5.2925 -1.572342 7.321328 
1 1 1   16   14   35 o   10.993   3.4630  -0.2071   1.0716   0.3625   1.7848  -1.0629   2.6819   10.797   4.6256   11.189   5.1550 -0.3921013 6.926081 
1 1 1   16   14   36 o   23.009   3.4673   6.3047   1.0674   6.0457   1.8524   6.6570   2.5190   22.957   4.1900   23.061   5.5258 -0.1034279 6.934680 
1 1 1   16   14   37 o   16.690   3.7128   3.4878   1.0110   4.0919   1.6957   2.5958   2.5037   18.414   4.6105   14.967   5.8208 3.447145 7.425539 
1 1 1   16   14   38 o   13.366   4.1515   1.3118   1.3056   2.5866   3.9352   0.6789   1.9538   15.481   6.7531   11.251   4.8306 4.229982 8.302960 
1 1 1   16   15    0 o  159.385   1.6951  254.228   3.8199  246.383   7.6032  262.149   7.6769  156.912   2.4228  161.857   2.3715 -4.944702 3.390250 
1 1 1   16   15    1 o   42.167   1.0650   17.622   0.6165   11.760   1.1028   25.052   1.3978   34.287   1.6083   50.046   1.3965 -15.75931 2.129930 
1 1 1   16   15    2 o  207.967   2.0800  431.753   6.0807  414.575   11.308  451.734   13.154  203.516   2.7782  212.417   3.0963 -8.901016 4.159982 
1 1 1   16   15    3 f   50.174   1.1845   24.484   0.8196   32.456   1.9753   18.831   1.4008   56.959   1.7340   43.388   1.6143 13.57115 2.369089 
1 1 1   16   15    4 o  108.236   1.2820  116.230   1.9473  133.146   4.3069  102.270   3.5543  115.363   1.8667  101.108   1.7577 14.25477 2.563967 
1 1 1   16   15    5 o  160.465   1.6887  258.073   3.8232  245.622   7.7998  270.044   7.4987  156.658   2.4894  164.272   2.2824 -7.614716 3.377383 
1 1 1   16   15    6 o   73.933   1.1795   54.204   1.2236   46.799   2.2333   63.179   2.7064   68.397   1.6326   79.469   1.7028 -11.07199 2.359050 
1 1 1   16   15    7 o  142.309   2.2418   0.0000   0.0000  ?   ?   202.669   6.3805  ?   ?   142.309   2.2418      ?      ? 
1 1 1   16   15    8 o  213.622   2.1280  456.540   6.4208  471.681   13.339  442.487   12.380  217.027   3.0730  210.216   2.9446 6.811127 4.256091 
1 1 1   16   15    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   15   10 o  227.593   4.5265   0.0000   0.0000  ?   ?   519.496   20.604  ?   ?   227.593   4.5265      ?      ? 
1 1 1   16   15   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   15   12 o  145.218   2.5470  211.132   7.3974  211.132   7.3974  ?   ?   145.218   2.5470  ?   ?       ?      ? 
1 1 1   16   15   13 o  140.924   1.6691  198.797   3.3259  193.256   6.5925  204.438   6.7123  138.941   2.3724  142.906   2.3485 -3.964706 3.338234 
1 1 1   16   15   14 o  104.375   2.0102   0.0000   0.0000  ?   ?   109.034   4.1963  ?   ?   104.375   2.0102      ?      ? 
1 1 1   16   15   15 o  150.229   2.6113   0.0000   0.0000  ?   ?   226.071   7.8459  ?   ?   150.229   2.6113      ?      ? 
1 1 1   16   15   16 o   79.690   1.3006   61.695   1.4199   77.903   3.5113   50.691   2.3839   88.212   1.9903   71.169   1.6748 17.04308 2.601180 
1 1 1   16   15   17 o  187.310   3.6131   0.0000   0.0000  ?   ?   352.536   13.535  ?   ?   187.310   3.6131      ?      ? 
1 1 1   16   15   18 o   60.617   1.3319   36.494   1.1330   43.020   2.4975   31.076   2.0736   65.533   1.9055   55.700   1.8614 9.832977 2.663812 
1 1 1   16   15   19 o   88.586   1.3484   78.790   1.6744   76.493   3.5881   80.800   3.1396   87.359   2.0537   89.813   1.7478 -2.454414 2.696750 
1 1 1   16   15   20 o   25.502   2.0970   6.5405   0.7510   5.4221   1.4346   7.7691   1.5759   23.208   3.0908   27.795   2.8349 -4.587116 4.193973 
1 1 1   16   15   21 o   94.306   1.3676   88.844   1.8112   84.173   3.3423   94.369   3.9537   91.627   1.8239   96.986   2.0383 -5.359512 2.735158 
1 1 1   16   15   22 o   15.528   3.3978   2.4361   0.8196   2.9061   1.7695   2.0306   1.5268   16.729   4.9476   14.327   4.6583 2.402139 6.795516 
1 1 1   16   15   23 o   50.546   1.3005   25.206   0.9153   31.021   2.1166   20.776   1.6128   55.588   1.9038   45.504   1.7722 10.08446 2.600979 
1 1 1   16   15   24 o   67.754   1.4016   46.126   1.3425   47.591   2.6849   44.661   2.6849   68.836   1.9502   66.673   2.0135 2.162720 2.803144 
1 1 1   16   15   25 o   52.132   1.3823   27.064   1.0078   30.480   2.2702   24.336   1.8125   55.047   2.0620   49.217   1.8413 5.830776 2.764508 
1 1 1   16   15   26 o   67.613   1.4725   46.113   1.4042   43.552   2.8631   48.577   2.7556   65.746   2.1774   69.480   1.9830 -3.734360 2.945049 
1 1 1   16   15   27 o   72.310   1.3686   52.762   1.3860   51.419   2.9860   53.926   2.5866   71.406   2.0908   73.214   1.7665 -1.807587 2.737159 
1 1 1   16   15   28 o   79.538   1.5774   63.888   1.7715   67.848   3.7048   60.260   3.3946   81.883   2.2623   77.194   2.1987 4.689186 3.154731 
1 1 1   16   15   29 o   35.041   1.8464   12.394   0.9071   10.562   1.6497   14.632   2.0152   32.204   2.5613   37.878   2.6602 -5.674084 3.692802 
1 1 1   16   15   30 o   72.485   1.5162   53.368   1.5508   55.655   3.0413   50.989   3.1642   74.115   2.0517   70.855   2.2328 3.260078 3.032356 
1 1 1   16   15   31 o   15.572   3.1433   2.5972   0.7923   3.9875   1.5544   1.1520   1.6159   19.042   4.1946   12.102   4.6825 6.939975 6.286569 
1 1 1   16   15   32 o   22.264   3.4503   5.6389   1.0571   6.0334   2.0736   5.2285   2.1565   23.203   4.6324   21.325   5.1145 1.877317 6.900524 
1 1 1   16   15   33 o   33.474   2.4827   11.779   1.1602   9.1484   2.1289   14.930   2.5498   29.333   3.6289   37.615   3.3892 -8.282581 4.965435 
1 1 1   16   15   34 o   23.787   3.0154   6.3456   0.9702   9.1883   2.1043   3.9137   1.8002   29.283   3.5930   18.290   4.8437 10.99345 6.030839 
1 1 1   16   15   35 o   32.364   2.5356   11.333   1.1574   11.723   2.2579   10.924   2.3747   33.046   3.4163   31.681   3.7478 1.365429 5.071175 
1 1 1   16   15   36 o   12.666   3.6631   0.1771   1.1826  -2.5805   2.2149   3.3362   2.5375   8.8145   4.2457   16.517   5.9706 -7.702726 7.326297 
1 1 1   16   15   37 f   11.921   3.8561  -0.4583   1.4431   0.3809   2.3777  -1.7541   3.6710   11.765   5.1879   12.077   5.7064 -0.3118372 7.712148 
1 1 1   16   16    0 o   41.666   1.2427   17.339   0.7128   17.572   1.6527   17.163   1.2534   41.909   1.9718   41.423   1.5129 0.4859848 2.485358 
1 1 1   16   16    1 o  195.210   2.8924   0.0000   0.0000  ?   ?   381.471   11.293  ?   ?   195.210   2.8924      ?      ? 
1 1 1   16   16    2 o  210.598   2.1404  444.026   6.3740  455.319   12.844  432.900   12.654  213.258   3.0114  207.938   3.0426 5.319107 4.280888 
1 1 1   16   16    3 o   78.844   1.2603   60.849   1.3773   76.299   3.2563   49.524   2.3869   87.329   1.8644   70.360   1.6962 16.96966 2.520555 
1 1 1   16   16    4 o  275.927   2.5891  762.296   10.094  781.341   20.834  744.397   19.581  279.259   3.7303  272.596   3.5916 6.663055 5.178262 
1 1 1   16   16    5 o  158.154   1.7571  249.073   3.9097  227.727   7.2530  274.034   8.4818  150.844   2.4041  165.463   2.5631 -14.61826 3.514125 
1 1 1   16   16    6 o  110.737   1.3854  122.880   2.1627  118.318   4.4698  127.156   4.1902  108.740   2.0552  112.735   1.8584 -3.994637 2.770889 
1 1 1   16   16    7 o   93.072   1.2119   86.548   1.5914   89.515   3.3454   83.856   3.0351   94.590   1.7684   91.554   1.6576 3.035896 2.423769 
1 1 1   16   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   16    9 o   70.728   2.9448   50.086   4.1656   50.086   4.1656  ?   ?    70.728   2.9448  ?   ?       ?      ? 
1 1 1   16   16   10 o  112.534   2.6712   0.0000   0.0000  ?   ?   126.778   6.0119  ?   ?   112.534   2.6712      ?      ? 
1 1 1   16   16   11 o   15.803   2.8840   2.5913   0.6674   3.4775   1.3394   1.7111   1.3302   18.285   3.7900   13.320   4.3481 4.964422 5.767989 
1 1 1   16   16   12 o  108.123   1.5067  117.010   2.3030  121.734   4.6479  112.371   4.5650  110.287   2.1072  105.959   2.1541 4.328339 3.013406 
1 1 1   16   16   13 o  149.762   1.7804  223.175   3.7289  240.792   8.3374  208.920   6.7461  155.062   2.6884  144.462   2.3349 10.60056 3.560810 
1 1 1   16   16   14 o  240.809   3.3175   0.0000   0.0000  ?   ?   581.363   15.977  ?   ?   240.809   3.3175      ?      ? 
1 1 1   16   16   15 o  137.898   2.1331   0.0000   0.0000  ?   ?   190.393   5.8829  ?   ?   137.898   2.1331      ?      ? 
1 1 1   16   16   16 o  114.389   1.5646  130.982   2.5299  136.089   5.1825  126.112   4.9428  116.566   2.2230  112.213   2.2024 4.352898 3.129282 
1 1 1   16   16   17 f   91.025   1.5695   79.329   1.8870   66.407   2.9860  101.517   5.1272   81.433   1.8334  100.617   2.5479 -19.18462 3.138939 
1 1 1   16   16   18 o  146.295   1.6932  214.897   3.4930  208.361   7.2223  221.018   6.7645  144.118   2.5057  148.471   2.2781 -4.353455 3.386439 
1 1 1   16   16   19 o   60.158   1.3034   35.584   1.0892   43.601   2.5498   29.605   1.9016   65.956   1.9329   54.360   1.7491 11.59613 2.606811 
1 1 1   16   16   20 o   72.224   1.3066   51.528   1.3153   40.550   2.3470   65.523   2.9921   63.601   1.8451   80.846   1.8505 -17.24517 2.613184 
1 1 1   16   16   21 o   33.206   1.6439   11.256   0.7533   12.982   1.4254   9.3204   1.5974   35.972   1.9813   30.441   2.6238 5.530209 3.287837 
1 1 1   16   16   22 o   72.633   1.4264   52.924   1.4643   50.507   2.8508   55.477   3.0106   70.930   2.0096   74.336   2.0250 -3.406113 2.852873 
1 1 1   16   16   23 o   67.772   1.4143   46.099   1.3536   47.389   2.8140   44.903   2.6081   68.677   2.0487   66.867   1.9502 1.810295 2.828533 
1 1 1   16   16   24 o   30.616   2.1516   9.9325   0.8639   12.266   1.5606   7.0379   1.9354   34.918   2.2346   26.314   3.6774 8.603819 4.303138 
1 1 1   16   16   25 o   79.891   1.5541   64.185   1.7350   65.206   3.8277   63.338   3.1734   80.423   2.3797   79.358   1.9994 1.065857 3.108172 
1 1 1   16   16   26 o   41.831   1.7543   18.127   0.9948   21.117   1.8248   14.543   2.1873   45.797   1.9922   37.865   2.8883 7.932510 3.508693 
1 1 1   16   16   27 f   16.357   3.3201   2.8261   0.8202   3.7294   1.7480   2.0275   1.5452   18.542   4.7042   14.173   4.6864 4.369010 6.640145 
1 1 1   16   16   28 o   14.276   3.4822   1.9521   0.8317   1.4469   1.4223   2.6634   2.0029   12.528   4.4759   16.024   5.3355 -3.495898 6.964300 
1 1 1   16   16   29 f   20.946   2.9767   4.6998   0.8663   3.7693   1.6835   5.6863   1.7848   18.523   4.5671   23.369   3.8188 -4.845922 5.953314 
1 1 1   16   16   30 o   36.370   2.2295   14.101   1.0880   10.393   2.3439   17.314   2.0306   31.536   3.7163   41.204   2.4641 -9.668524 4.458991 
1 1 1   16   16   31 o   82.140   1.6597   68.827   1.9208   68.140   3.6495   69.590   4.0550   81.788   2.2311   82.492   2.4578 -0.7044449 3.319455 
1 1 1   16   16   32 f   29.578   2.1834   9.1147   0.9131   8.8627   1.8155   9.3696   1.8371   29.157   3.1134   29.999   3.0618 -0.8422871 4.366702 
1 1 1   16   16   33 o   23.739   2.9719   6.2180   0.9635   7.7752   1.9937   4.7616   1.8647   27.029   3.6882   20.450   4.6612 6.578079 5.943853 
1 1 1   16   16   34 o   23.151   3.4894   6.4324   1.1330   8.4941   2.1443   4.1226   2.4023   27.979   3.8319   18.323   5.8327 9.656448 6.978824 
1 1 1   16   16   35 o   23.590   3.1034   6.5077   0.9943   3.6557   1.9077   9.6123   2.0767   17.356   5.1384   29.823   3.4816 -12.46772 6.206843 
1 1 1   16   16   36 o   31.846   2.2720   10.889   1.0122   13.179   2.1074   8.7736   1.9476   35.215   2.9922   28.476   3.4198 6.738390 4.544005 
1 1 1   16   16   37 o   11.138   3.6530  -0.1931   1.0643  -0.1843   1.4868  -0.2150   3.7448   9.0626   4.0374   13.213   6.0890 -4.150422 7.305952 
1 1 1   16   17    0 o  154.008   1.8503  236.708   3.9649  243.997   8.9364  230.894   7.1270  156.119   2.8621  151.897   2.3460 4.222443 3.700696 
1 1 1   16   17    1 f   40.513   1.1605   16.605   0.6421   15.145   1.4653   17.744   1.1428   38.907   1.8831   42.118   1.3566 -3.211014 2.320909 
1 1 1   16   17    2 o  109.351   1.4131  119.845   2.1456  117.777   4.7954  121.519   3.8830  108.489   2.2101  110.212   1.7616 -1.723274 2.826253 
1 1 1   16   17    3 o   83.332   1.1599   69.679   1.3553   66.496   2.8815   72.505   2.5590   81.527   1.7672   85.137   1.5029 -3.609055 2.319840 
1 1 1   16   17    4 o  156.212   1.7589  243.676   3.8681  254.340   8.2882  234.344   7.2530  159.402   2.5998  153.021   2.3699 6.381531 3.517881 
1 1 1   16   17    5 o  191.967   2.0193  368.098   5.4438  381.447   11.812  356.687   10.098  195.173   3.0260  188.761   2.6747 6.412567 4.038657 
1 1 1   16   17    6 o   96.877   1.3156   93.878   1.8018   95.478   3.6741   92.338   3.5359   97.687   1.8806   96.068   1.8403 1.618446 2.631193 
1 1 1   16   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   17    8 o   66.426   2.0729   42.602   1.8846   59.578   4.6602   31.076   3.1642   77.137   3.0207   55.715   2.8396 21.42295 4.145864 
1 1 1   16   17    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   17   10 o   39.963   1.4601   15.806   0.8165   19.351   1.8248   12.936   1.4776   43.973   2.0749   35.954   2.0549 8.019081 2.920229 
1 1 1   16   17   11 o  146.762   2.6280  215.667   7.7138  215.667   7.7138  ?   ?   146.762   2.6280  ?   ?       ?      ? 
1 1 1   16   17   12 o   22.153   1.9529   4.8795   0.6069   4.0366   1.1182   5.8798   1.3271   20.076   2.7849   24.231   2.7385 -4.154455 3.905789 
1 1 1   16   17   13 o  253.063   2.6389  642.207   9.4410  617.128   18.592  668.083   19.182  248.041   3.7477  258.085   3.7161 -10.04373 5.277779 
1 1 1   16   17   14 o   28.375   1.6829   7.8801   0.6471   9.1761   1.6251   7.0226   1.0752   30.264   2.6848   26.486   2.0297 3.777988 3.365723 
1 1 1   16   17   15 o   89.149   1.9969   0.0000   0.0000  ?   ?    79.568   3.5604  ?   ?    89.149   1.9969      ?      ? 
1 1 1   16   17   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   17   17 o  164.643   1.9152  271.076   4.4187  283.880   9.7167  260.398   8.1039  168.157   2.8892  161.128   2.5147 7.028381 3.830320 
1 1 1   16   17   18 o   26.802   2.2200   7.3200   0.8187   9.5908   1.6896   5.1855   1.5882   30.907   2.7334   22.697   3.4988 8.209854 4.439937 
1 1 1   16   17   19 o   93.126   1.4093   87.026   1.8539   91.558   3.7018   82.480   3.7140   95.564   1.9368   90.689   2.0477 4.874725 2.818546 
1 1 1   16   17   20 f   51.223   1.3082   25.724   0.9130   30.115   2.2641   22.757   1.5299   54.789   2.0662   47.658   1.6050 7.130272 2.616338 
1 1 1   16   17   21 o  129.058   1.7368  167.024   3.1538  174.803   6.7860  160.269   5.8921  131.825   2.5739  126.292   2.3327 5.532928 3.473686 
1 1 1   16   17   22 o   42.750   1.5807   18.293   0.9504   19.658   2.0613   17.126   1.7633   44.214   2.3311   41.287   2.1354 2.926315 3.161329 
1 1 1   16   17   23 o   93.898   1.4603   88.407   1.9317   84.944   3.6372   92.329   4.1195   91.960   1.9776   95.835   2.1493 -3.875610 2.920693 
1 1 1   16   17   24 o   49.491   1.6356   24.608   1.1423   22.699   2.1780   26.714   2.4023   47.480   2.2937   51.502   2.3322 -4.022331 3.271120 
1 1 1   16   17   25 o   46.763   1.5974   21.691   1.0308   19.421   1.7787   24.819   2.4515   43.935   2.0242   49.591   2.4716 -5.656925 3.194781 
1 1 1   16   17   26 o   32.767   2.0193   10.938   0.9220   10.463   2.0122   11.339   1.7019   32.058   3.1383   33.475   2.5420 -1.416691 4.038640 
1 1 1   16   17   27 f   67.923   1.5232   46.644   1.4517   47.118   2.7187   46.101   3.1150   68.344   1.9890   67.501   2.3074 0.8427277 3.046312 
1 1 1   16   17   28 o   32.592   1.8641   10.821   0.8558   10.761   1.8002   10.875   1.6312   32.475   2.7716   32.708   2.4936 -0.2333450 3.728270 
1 1 1   16   17   29 o   44.674   1.7901   20.366   1.1276   21.329   2.2026   19.357   2.3101   45.797   2.4048   43.550   2.6523 2.247108 3.580149 
1 1 1   16   17   30 o   81.565   1.4857   67.164   1.6919   63.741   3.0536   71.418   3.7939   79.343   1.9243   83.787   2.2640 -4.443497 2.971317 
1 1 1   16   17   31 o   38.809   1.6272   15.377   0.8870   18.162   1.8524   12.819   1.7019   42.216   2.1940   35.401   2.4037 6.814484 3.254431 
1 1 1   16   17   32 o   28.000   2.5487   8.3265   0.9634   8.4357   1.6558   8.1746   2.3040   28.497   2.9053   27.504   4.1885 0.9930515 5.097488 
1 1 1   16   17   33 o   16.076   3.7016   2.7718   1.0483   1.1305   2.1135   4.3868   2.0797   12.822   5.2237   19.330   5.2460 -6.508006 7.403270 
1 1 1   16   17   34 o   27.244   2.5775   8.0021   0.9914   7.7752   1.9046   8.2483   2.0675   26.898   3.5405   27.590   3.7468 -0.6915054 5.154959 
1 1 1   16   17   35 o   36.069   2.3857   14.005   1.1873   14.570   2.7402   13.572   2.0951   36.376   3.7666   35.763   2.9292 0.6131363 4.771492 
1 1 1   16   17   36 f   17.819   3.9061   4.0411   1.1028   4.7616   2.1873   3.3085   2.2241   19.377   5.4288   16.261   5.6176 3.115847 7.812152 
1 1 1   16   17   37 o   12.392   3.9627  -0.1680   1.5057   1.1213   2.4484  -2.2272   3.9107   12.712   5.4308   12.072   5.7723 0.6398811 7.925467 
1 1 1   16   18    0 o  124.248   1.4588  154.484   2.5624  153.397   5.1886  155.544   5.0627  123.815   2.0953  124.681   2.0302 -0.8659592 2.917558 
1 1 1   16   18    1 o  216.946   2.1096  471.051   6.4698  455.255   12.672  487.529   13.219  213.233   2.9714  220.660   2.9953 -7.426712 4.219124 
1 1 1   16   18    2 o  273.064   2.5390  746.901   9.7880  750.996   20.300  743.089   18.902  273.770   3.7074  272.358   3.4701 1.411438 5.078042 
1 1 1   16   18    3 o  215.903   2.1133  466.629   6.4509  451.977   12.690  481.778   13.120  212.457   2.9866  219.349   2.9908 -6.892059 4.226642 
1 1 1   16   18    4 o  270.818   2.5091  734.187   9.5881  750.852   20.082  718.961   18.349  273.739   3.6680  267.897   3.4246 5.841400 5.018228 
1 1 1   16   18    5 o  168.640   1.7895  284.011   4.2233  292.433   9.3020  277.008   7.7353  170.912   2.7213  166.368   2.3247 4.543549 3.579089 
1 1 1   16   18    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   18    7 o  142.710   1.8672  203.844   3.7682  201.222   7.4619  206.518   7.6124  141.784   2.6314  143.636   2.6499 -1.852768 3.734482 
1 1 1   16   18    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   18    9 o  164.076   2.7036   0.0000   0.0000  ?   ?   269.543   8.8719  ?   ?   164.076   2.7036      ?      ? 
1 1 1   16   18   10 o   94.124   1.3866   88.653   1.8454   86.179   3.6618   91.168   3.7202   92.799   1.9730   95.448   1.9488 -2.649132 2.773168 
1 1 1   16   18   11 o  137.472   2.2927   0.0000   0.0000  ?   ?   189.177   6.3037  ?   ?   137.472   2.2927      ?      ? 
1 1 1   16   18   12 o  179.329   2.7135   0.0000   0.0000  ?   ?   322.084   9.7321  ?   ?   179.329   2.7135      ?      ? 
1 1 1   16   18   13 o   72.002   1.4231   51.867   1.4482   53.222   2.9737   50.580   2.8232   72.917   2.0391   71.086   1.9857 1.830971 2.846233 
1 1 1   16   18   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   18   15 o   71.036   1.6968   50.758   1.6924   43.137   3.3454   58.561   3.4253   65.609   2.5495   76.463   2.2398 -10.85374 3.393649 
1 1 1   16   18   16 o  109.330   2.5570   0.0000   0.0000  ?   ?   119.866   5.5910  ?   ?   109.330   2.5570      ?      ? 
1 1 1   16   18   17 o   80.015   1.3055   63.945   1.4705   60.798   2.7494   67.562   3.1611   77.912   1.7645   82.119   1.9247 -4.207741 2.611085 
1 1 1   16   18   18 o  152.825   2.5157   0.0000   0.0000  ?   ?   234.449   7.6892  ?   ?   152.825   2.5157      ?      ? 
1 1 1   16   18   19 o   51.797   1.2682   26.848   0.9274   28.290   1.9415   25.528   1.7756   53.125   1.8273   50.470   1.7591 2.655239 2.536421 
1 1 1   16   18   20 o   36.402   1.6184   13.311   0.8248   13.348   1.5268   13.268   1.7940   36.469   2.0933   36.334   2.4688 0.1347885 3.236785 
1 1 1   16   18   21 o   25.345   2.0958   6.4827   0.7478   6.5864   1.4254   6.3683   1.5729   25.571   2.7872   25.120   3.1307 0.4507580 4.191612 
1 1 1   16   18   22 o   36.218   1.7362   13.090   0.8822   11.139   1.6128   15.446   1.9476   33.268   2.4240   39.168   2.4863 -5.900497 3.472346 
1 1 1   16   18   23 o   64.092   1.4772   41.356   1.3314   40.105   2.8047   42.486   2.5344   63.147   2.2208   65.037   1.9484 -1.890133 2.954360 
1 1 1   16   18   24 o   43.981   1.4290   19.452   0.8880   19.495   1.8217   19.412   1.7326   44.022   2.0691   43.940   1.9716 0.8173370E-01 2.857998 
1 1 1   16   18   25 o   57.560   1.4624   33.356   1.1903   33.092   2.3562   33.626   2.4054   57.332   2.0549   57.788   2.0812 -0.4561691 2.924741 
1 1 1   16   18   26 o   52.121   1.4346   27.337   1.0539   30.960   2.2057   24.023   2.0183   55.430   1.9896   48.813   2.0674 6.617638 2.869272 
1 1 1   16   18   27 o   29.205   2.4044   8.7715   0.9899   8.3988   2.0367   9.1238   1.9261   28.562   3.5654   29.847   3.2267 -1.284777 4.808715 
1 1 1   16   18   28 o   13.360   3.3695   1.5949   0.8259   0.7926   1.5913   2.4607   1.7172   11.452   4.5851   15.267   4.9387 -3.814496 6.738974 
1 1 1   16   18   29 o   32.610   1.9824   11.046   0.8939   8.5279   1.8002   13.529   1.7756   28.771   3.1285   36.450   2.4357 -7.678534 3.964849 
1 1 1   16   18   30 o   21.033   3.4104   4.8926   0.9816   5.7078   2.2241   4.2486   1.7572   22.514   5.0625   19.551   4.5710 2.962990 6.820823 
1 1 1   16   18   31 o   26.920   2.7431   7.6633   1.0380   8.4019   2.2641   7.0379   1.9169   28.046   4.0364   25.794   3.7158 2.251364 5.486268 
1 1 1   16   18   32 o   16.047   4.1019   2.7544   1.2077   3.5850   2.5160   1.9876   2.3224   17.553   5.9799   14.540   5.6162 3.013600 8.203700 
1 1 1   16   18   33 o   48.341   1.7300   24.111   1.1748   24.002   2.5098   24.207   2.2088   48.138   2.6069   48.544   2.2750 -0.4062843 3.460017 
1 1 1   16   18   34 o   10.946   3.3142  -0.8448   0.9548  -3.0628   1.5913   2.4822   2.3869   6.7438   3.3215   15.148   5.7361 -8.404047 6.628326 
1 1 1   16   18   35 o   15.525   3.8143   2.6633   1.0325   1.2227   1.7695   4.6817   2.4791   12.043   4.8294   19.008   5.9052 -6.965469 7.628509 
1 1 1   16   18   36 o   32.640   2.3431   11.658   1.0489   12.365   1.8924   10.780   2.3531   34.149   2.7708   31.132   3.7793 3.016935 4.686205 
1 1 1   16   18   37 o   12.299   3.5089   1.1708   0.9965  -0.0983   2.0337   2.3900   1.9538   10.432   4.6826   14.166   5.2271 -3.733864 7.017847 
1 1 1   16   19    0 o  174.661   1.7657  305.280   4.3605  315.073   8.8535  295.775   8.5924  177.421   2.4951  171.901   2.4992 5.519653 3.531490 
1 1 1   16   19    1 o  120.243   1.4260  143.982   2.4031  153.554   5.3053  136.056   4.3930  123.874   2.1414  116.612   1.8836 7.262321 2.851942 
1 1 1   16   19    2 o  218.937   2.1283  479.987   6.5889  479.662   13.062  480.319   13.296  218.865   2.9841  219.009   3.0354 -0.1448059 4.256559 
1 1 1   16   19    3 o  102.574   1.2617  105.626   1.8192   91.029   3.6004  120.533   3.6772   95.384   1.8873  109.764   1.6750 -14.38051 2.523428 
1 1 1   16   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   19    5 o  115.342   2.4450   0.0000   0.0000  ?   ?   133.150   5.6402  ?   ?   115.342   2.4450      ?      ? 
1 1 1   16   19    6 o  107.828   2.3675   0.0000   0.0000  ?   ?   116.361   5.1057  ?   ?   107.828   2.3675      ?      ? 
1 1 1   16   19    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   19    8 o   77.451   1.1645   59.751   1.2704   66.294   2.7279   54.049   2.3777   81.401   1.6756   73.501   1.6175 7.900024 2.328919 
1 1 1   16   19    9 o   66.007   1.2291   43.584   1.1450   47.954   2.3531   39.441   2.2303   69.230   1.6995   62.784   1.7761 6.446198 2.458251 
1 1 1   16   19   10 o  178.750   1.9332  317.672   4.8523  357.190   10.687  284.811   8.8873  188.850   2.8296  168.651   2.6348 20.19862 3.866398 
1 1 1   16   19   11 o  192.725   2.1663  371.064   5.8824  350.573   11.056  394.362   12.571  187.069   2.9551  198.382   3.1683 -11.31276 4.332511 
1 1 1   16   19   12 o   19.163   2.8362   3.8178   0.7457   3.2287   1.6497   4.3039   1.3609   17.605   4.6251   20.720   3.2840 -3.114601 5.672389 
1 1 1   16   19   13 o   88.301   1.8874   0.0000   0.0000  ?   ?    78.044   3.3331  ?   ?    88.301   1.8874      ?      ? 
1 1 1   16   19   14 o  116.777   2.2374   0.0000   0.0000  ?   ?   136.578   5.2255  ?   ?   116.777   2.2374      ?      ? 
1 1 1   16   19   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   19   16 o   57.445   1.2790   32.863   1.0337   37.269   2.2395   29.086   1.9200   60.999   1.8357   53.890   1.7814 7.109295 2.557941 
1 1 1   16   19   17 f   96.464   1.4055   93.331   1.8939   92.384   4.1503   94.126   3.4836   95.994   2.1617   96.933   1.7969 -0.9389038 2.811059 
1 1 1   16   19   18 o   28.200   2.1076   8.0118   0.8366   9.1300   1.7142   6.9458   1.6343   30.133   2.8444   26.268   3.1108 3.864517 4.215158 
1 1 1   16   19   19 o   40.432   1.4607   16.256   0.8264   18.180   1.8555   14.712   1.4899   42.562   2.1797   38.301   1.9450 4.260612 2.921343 
1 1 1   16   19   20 o   41.296   1.6425   17.155   0.9505   20.711   1.9876   13.895   1.8217   45.414   2.1883   37.177   2.4500 8.236748 3.284992 
1 1 1   16   19   21 o  107.066   1.4998  114.092   2.2362  125.740   5.1118  105.035   3.9752  111.840   2.2853  102.292   1.9430 9.547913 2.999685 
1 1 1   16   19   22 o   10.820   3.2795  -0.0357   0.8613   0.4731   1.3701  -0.8970   2.3194   10.400   4.2168   11.239   5.0239 -0.8394423 6.559028 
1 1 1   16   19   23 o   59.138   1.3595   34.528   1.0743   32.102   1.7633   38.311   2.7494   56.572   1.5585   61.703   2.2280 -5.130539 2.718944 
1 1 1   16   19   24 o   42.159   1.5894   18.008   0.9089   17.268   2.1473   18.552   1.5759   41.351   2.5964   42.966   1.8339 -1.615047 3.178796 
1 1 1   16   19   25 o   15.207   3.1987   2.4170   0.7505   2.8877   1.2933   1.7664   1.7879   16.446   3.9712   13.969   5.0155 2.476944 6.397312 
1 1 1   16   19   26 o   85.511   1.6018   73.922   1.9355   72.954   3.9444   74.855   3.8001   84.938   2.3220   86.084   2.2072 -1.145897 3.203618 
1 1 1   16   19   27 o   21.819   2.9678   5.1302   0.8899   7.4650   1.8801   3.0321   1.6896   26.922   3.4917   16.717   4.8000 10.20523 5.935692 
1 1 1   16   19   28 o   26.038   2.9116   7.1614   1.0434   8.4203   2.2272   6.0518   1.9630   28.408   3.9201   23.668   4.3061 4.739559 5.823215 
1 1 1   16   19   29 o   30.186   2.4128   9.5724   0.9980   10.445   1.8125   8.5033   2.2211   31.904   2.8405   28.467   3.9011 3.436968 4.825638 
1 1 1   16   19   30 o   42.470   1.5754   18.395   0.9429   16.411   1.8616   20.432   1.9108   40.113   2.3205   44.827   2.1313 -4.714077 3.150741 
1 1 1   16   19   31 o   44.407   1.8158   20.295   1.1271   20.429   2.0797   20.137   2.4607   44.677   2.3276   44.137   2.7875 0.5396957 3.631518 
1 1 1   16   19   32 o   35.277   2.3131   13.421   1.0995   15.904   2.0275   10.479   2.4023   39.262   2.5821   31.292   3.8385 7.969229 4.626109 
1 1 1   16   19   33 o   26.419   3.2358   7.8832   1.1825   7.7445   2.3992   8.0179   2.3316   25.910   4.8100   26.927   4.3296 -1.016405 6.471619 
1 1 1   16   19   34 o   14.030   3.8920   1.9069   1.1343   1.4961   2.2641   2.3194   2.2733   13.347   5.4170   14.712   5.5899 -1.364068 7.784030 
1 1 1   16   19   35 f   22.048   3.4035   5.7850   1.0448   4.9152   2.2579   6.5341   1.9446   19.826   5.5032   24.269   4.0063 -4.442968 6.806981 
1 1 1   16   19   36 o   12.835   3.6320   1.4604   1.0047   0.6881   2.5774   1.9538   1.6466   12.443   5.4462   13.227   4.8069 -0.7843361 7.264081 
1 1 1   16   20    0 o   10.903   4.0003   0.0000   0.0000  ?   ?    0.9431   1.1428  ?   ?    10.903   4.0003      ?      ? 
1 1 1   16   20    1 o   39.827   2.1404   0.0000   0.0000  ?   ?    15.873   1.7050  ?   ?    39.827   2.1404      ?      ? 
1 1 1   16   20    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   20    3 o  192.598   3.5665   0.0000   0.0000  ?   ?   371.610   13.738  ?   ?   192.598   3.5665      ?      ? 
1 1 1   16   20    4 o  292.141   2.8178  855.301   11.604  856.955   24.349  853.794   22.171  292.381   4.1639  291.901   3.7976 0.4799194 5.635567 
1 1 1   16   20    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   20    6 o  134.692   1.5597  181.517   2.9656  165.313   5.7846  198.565   6.0856  128.523   2.2504  140.861   2.1602 -12.33821 3.119396 
1 1 1   16   20    7 f  335.228   3.1027  1125.89   14.676  1170.02   30.852  1085.86   27.992  341.450   4.5178  329.007   4.2540 12.44357 6.205423 
1 1 1   16   20    8 o  221.345   2.1431  488.829   6.6658  520.547   14.509  461.872   12.331  227.942   3.1826  214.749   2.8710 13.19328 4.286241 
1 1 1   16   20    9 o   66.054   1.2099   44.011   1.1163   38.738   2.3286   48.866   2.1443   62.219   1.8713   69.889   1.5341 -7.669769 2.419708 
1 1 1   16   20   10 o  150.752   1.7021  226.699   3.6163  202.727   6.8198  253.759   7.6984  142.299   2.3963  159.204   2.4178 -16.90439 3.404108 
1 1 1   16   20   11 o  177.989   2.6977   0.0000   0.0000  ?   ?   317.325   9.6031  ?   ?   177.989   2.6977      ?      ? 
1 1 1   16   20   12 f  133.331   2.2948   0.0000   0.0000  ?   ?   178.013   6.1194  ?   ?   133.331   2.2948      ?      ? 
1 1 1   16   20   13 o   65.868   1.4233   43.481   1.3240   41.242   2.6665   45.690   2.6296   64.179   2.0774   67.557   1.9462 -3.377747 2.846649 
1 1 1   16   20   14 o  105.952   2.7139   0.0000   0.0000  ?   ?   112.552   5.7508  ?   ?   105.952   2.7139      ?      ? 
1 1 1   16   20   15 o   91.945   1.4206   84.736   1.8402   74.130   3.5789   95.960   3.7878   86.015   2.0804   97.876   1.9350 -11.86148 2.841160 
1 1 1   16   20   16 f  136.832   2.4876   0.0000   0.0000  ?   ?   187.831   6.8075  ?   ?   136.832   2.4876      ?      ? 
1 1 1   16   20   17 f   60.349   1.3141   36.345   1.1147   42.931   2.3900   30.588   2.0890   65.454   1.8257   55.245   1.8906 10.20913 2.628262 
1 1 1   16   20   18 o   48.884   1.3104   24.015   0.9003   22.963   1.8924   24.969   1.7172   47.853   1.9773   49.916   1.7201 -2.063416 2.620771 
1 1 1   16   20   19 o   64.126   1.2119   41.161   1.0960   39.862   2.0828   42.602   2.3132   63.066   1.6513   65.186   1.7743 -2.120312 2.423844 
1 1 1   16   20   20 o   53.604   1.3769   28.950   1.0376   32.542   2.0736   25.353   2.0767   56.957   1.8203   50.252   2.0663 6.705395 2.753728 
1 1 1   16   20   21 o   28.633   1.7690   8.1951   0.7115   9.2866   1.5636   7.2837   1.3056   30.364   2.5748   26.902   2.4266 3.462309 3.538069 
1 1 1   16   20   22 o  120.533   1.6052  146.250   2.7251  148.261   5.2070  144.043   5.7170  121.441   2.1439  119.625   2.3896 1.816299 3.210306 
1 1 1   16   20   23 f   57.416   1.4455   33.225   1.1623   32.247   2.5006   34.075   2.1719   56.598   2.2091   58.235   1.8648 -1.637505 2.890944 
1 1 1   16   20   24 o   46.371   1.3871   21.774   0.9007   24.100   1.7449   19.292   1.8616   48.971   1.7815   43.770   2.1266 5.201538 2.774234 
1 1 1   16   20   25 o   25.592   2.6568   6.7212   0.9603   6.2177   1.8801   7.2468   1.9630   24.601   3.8211   26.582   3.6923 -1.981462 5.313592 
1 1 1   16   20   26 o   42.423   1.8193   18.484   1.0713   21.025   2.0459   15.692   2.2487   45.595   2.2436   39.251   2.8645 6.343418 3.638588 
1 1 1   16   20   27 o   17.780   2.9254   3.4258   0.7181   3.4806   1.5606   3.3792   1.3302   17.855   4.3941   17.706   3.8632 0.1485939 5.850882 
1 1 1   16   20   28 o   35.775   1.7119   13.434   0.8199   10.423   1.8278   15.882   1.4868   31.902   2.8648   39.648   1.8751 -7.745947 3.423877 
1 1 1   16   20   29 o   41.830   1.7563   17.755   1.0284   14.168   1.9016   21.980   2.2395   37.232   2.5537   46.429   2.4118 -9.196404 3.512515 
1 1 1   16   20   30 o   33.088   2.4608   11.487   1.1484   11.996   2.2487   10.955   2.3470   33.908   3.3159   32.267   3.6368 1.640999 4.921526 
1 1 1   16   20   31 o   16.442   3.8670   2.7643   1.1549   0.7619   2.2456   4.8845   2.3777   12.582   5.2802   20.303   5.6512 -7.720968 7.734073 
1 1 1   16   20   32 o   13.157   3.3370   1.6606   0.8117   0.8786   1.5729   2.4945   1.6773   11.334   4.5499   14.980   4.8826 -3.645174 6.673932 
1 1 1   16   20   33 o   13.359   4.0475   0.7026   1.3142   1.6466   1.9415  -1.2749   4.0673   13.243   5.1309   13.474   6.2613 -0.2314386 8.095079 
1 1 1   16   20   34 o   25.240   2.6894   7.1489   0.9124   8.7337   1.8155   5.5480   1.8340   28.574   3.1770   21.906   4.3403 6.667114 5.378782 
1 1 1   16   20   35 o   13.499   3.7751   1.7152   1.0898   2.3347   2.0275   0.9953   2.3562   14.386   5.3215   12.612   5.3559 1.774208 7.550129 
1 1 1   16   20   36 o   13.952   3.8882   2.0814   1.1000   1.7326   1.9139   2.5528   2.5866   13.001   5.0824   14.902   5.8856 -1.901350 7.776319 
1 1 1   16   21    0 o  242.736   2.3523  590.088   8.0742  602.892   16.285  577.496   16.014  245.348   3.3187  240.123   3.3346 5.224945 4.704598 
1 1 1   16   21    1 o  166.979   1.8569  278.762   4.3743  287.115   9.1914  271.177   8.3466  169.357   2.7136  164.600   2.5354 4.756699 3.713772 
1 1 1   16   21    2 o   69.942   2.2137   0.0000   0.0000  ?   ?    48.952   3.0966  ?   ?    69.942   2.2137      ?      ? 
1 1 1   16   21    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   21    4 o   88.044   1.9853   0.0000   0.0000  ?   ?    77.565   3.4959  ?   ?    88.044   1.9853      ?      ? 
1 1 1   16   21    5 o   29.248   1.4896   8.4578   0.6085   10.595   1.3670   6.7430   1.0967   32.538   2.1007   25.958   2.1125 6.580772 2.979151 
1 1 1   16   21    6 o  133.346   1.5534  177.932   2.9277  179.635   5.9873  176.302   5.7293  133.968   2.2346  132.724   2.1583 1.244751 3.106755 
1 1 1   16   21    7 o  142.528   1.5783  202.611   3.1711  221.801   6.7615  185.662   5.9720  148.858   2.2711  136.197   2.1924 12.66144 3.156667 
1 1 1   16   21    8 f  186.103   1.9722  346.743   5.1884  339.809   10.153  353.989   10.611  184.204   2.7559  188.002   2.8220 -3.797501 3.944420 
1 1 1   16   21    9 o  100.528   1.3234  101.495   1.8668   95.567   3.9322  106.853   3.5543   97.718   2.0120  103.339   1.7197 -5.620766 2.646808 
1 1 1   16   21   10 o   97.436   1.2725   93.340   1.7181  110.325   4.0520   80.837   2.9829  104.992   1.9297   89.881   1.6594 15.11022 2.545012 
1 1 1   16   21   11 o  255.055   2.4389  652.541   8.7965  647.233   17.664  657.807   17.523  254.016   3.4769  256.095   3.4211 -2.079086 4.877837 
1 1 1   16   21   12 o   60.120   1.2814   35.852   1.0796   40.848   2.4084   31.792   1.9569   63.880   1.8851   56.360   1.7360 7.520016 2.562721 
1 1 1   16   21   13 o   47.565   1.8171   22.503   1.2010   29.691   2.6634   16.601   2.1873   54.435   2.4464   40.695   2.6874 13.73954 3.634158 
1 1 1   16   21   14 o  122.061   2.7987   0.0000   0.0000  ?   ?   149.490   6.8321  ?   ?   122.061   2.7987      ?      ? 
1 1 1   16   21   15 o   66.494   1.2033   44.025   1.1249   40.090   2.0767   48.676   2.4545   63.274   1.6410   69.714   1.7604 -6.440327 2.406666 
1 1 1   16   21   16 o   21.121   2.4174   4.6434   0.6849   3.8185   1.4561   5.3760   1.2933   19.108   3.9448   23.135   2.7952 -4.026569 4.834740 
1 1 1   16   21   17 o   90.270   1.4098   80.908   1.7669   89.054   4.0827   74.693   3.1150   94.214   2.1667   86.327   1.8042 7.887352 2.819529 
1 1 1   16   21   18 o   97.321   1.4384   94.685   1.9656   99.772   4.2854   90.375   3.6311   99.710   2.1490   94.933   1.9125 4.776939 2.876718 
1 1 1   16   21   19 o   65.107   1.2479   42.481   1.1475   43.346   2.3777   41.675   2.2180   65.742   1.8084   64.471   1.7201 1.270882 2.495810 
1 1 1   16   21   20 o   16.260   3.3111   2.7553   0.7949   2.7433   1.7971   2.7648   1.4254   16.327   5.0188   16.192   4.3202 0.1356564 6.622108 
1 1 1   16   21   21 o   26.647   2.5232   7.6907   0.8524   4.6234   1.7603   10.571   1.6527   20.902   4.3542   32.393   2.5511 -11.49078 5.046465 
1 1 1   16   21   22 o   29.956   2.1074   8.9903   0.8817   11.376   1.9538   7.0287   1.6067   33.551   2.9117   26.360   3.0475 7.191362 4.214884 
1 1 1   16   21   23 o   65.852   1.3904   43.431   1.2902   48.350   2.7587   39.110   2.4238   69.336   1.9893   62.368   1.9432 6.968575 2.780876 
1 1 1   16   21   24 o   15.793   3.2733   2.6138   0.7668   2.1627   1.9753   2.9000   1.2534   15.084   5.2860   16.501   3.8622 -1.417359 6.546649 
1 1 1   16   21   25 o   43.508   1.5660   19.161   0.9600   20.997   1.9169   17.320   1.9231   45.621   2.1009   41.394   2.3229 4.227268 3.132041 
1 1 1   16   21   26 o   46.649   1.7806   22.080   1.1726   22.333   2.4361   21.845   2.2610   46.885   2.5980   46.413   2.4357 0.4712791 3.561202 
1 1 1   16   21   27 o   16.617   3.3643   3.0187   0.8300   3.2164   1.5268   2.7832   1.8186   17.148   4.4238   16.087   5.0699 1.061699 6.728593 
1 1 1   16   21   28 o   30.771   2.2326   9.5595   0.9526   11.975   2.2487   7.7844   1.6527   34.028   3.3042   27.515   3.0034 6.512846 4.465229 
1 1 1   16   21   29 o   14.343   3.4124   2.1326   0.8121   2.5160   1.7940   1.8155   1.4838   15.316   5.0496   13.370   4.5913 1.945335 6.824849 
1 1 1   16   21   30 o   36.932   1.7778   14.002   0.9285   13.932   1.8647   14.073   1.8493   36.832   2.5313   37.032   2.4970 -0.1994247 3.555620 
1 1 1   16   21   31 o   21.855   3.8393   5.6421   1.1834   5.3207   2.3808   5.9597   2.3531   21.154   5.5557   22.555   5.3003 -1.401180 7.678507 
1 1 1   16   21   32 o   10.676   3.4897  -1.5982   1.2202  -3.0720   2.1842   0.2673   2.7648   8.5252   4.1284   12.828   5.6274 -4.302249 6.979321 
1 1 1   16   21   33 o   21.727   3.7948   5.8320   1.2182   7.9473   2.3808   3.6157   2.4945   26.217   4.7120   17.237   5.9497 8.980038 7.589627 
1 1 1   16   21   34 o   14.054   3.8762   1.9683   1.1411   1.0691   2.3040   2.8508   2.2610   12.634   5.3274   15.474   5.6318 -2.839917 7.752320 
1 1 1   16   21   35 f   15.059   3.5150   2.7276   0.8832   2.2303   1.9261   3.1488   1.6312   14.010   5.1860   16.108   4.7462 -2.097543 7.029952 
1 1 1   16   21   36 f   13.262   3.9581   0.6729   1.4186   2.6604   2.2272  -2.8140   3.9076   14.824   5.5586   11.699   5.6363 3.124205 7.916187 
1 1 1   16   22    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   22    1 o   23.707   2.3584   0.0000   0.0000  ?   ?    5.6248   1.1182  ?   ?    23.707   2.3584      ?      ? 
1 1 1   16   22    2 o  267.060   2.4888  712.986   9.3553  743.703   20.063  686.149   17.529  272.412   3.6825  261.708   3.3489 10.70358 4.977574 
1 1 1   16   22    3 o   62.338   1.1487   38.834   1.0022   39.392   2.1965   38.366   1.8432   62.747   1.7503   61.929   1.4882 0.8181343 2.297400 
1 1 1   16   22    4 o   70.186   1.0526   49.278   1.0437   49.349   2.1443   49.210   2.0337   70.234   1.5265   70.137   1.4498 0.9702301E-01 2.105250 
1 1 1   16   22    5 o   82.234   1.2249   65.502   1.3821   86.120   3.4068   51.428   2.3255   92.772   1.8361   71.696   1.6218 21.07612 2.449803 
1 1 1   16   22    6 o   96.913   1.2729   92.928   1.7269  109.676   3.8799   79.494   3.1119  104.692   1.8530   89.134   1.7457 15.55876 2.545775 
1 1 1   16   22    7 o  262.256   2.4738  689.431   9.1744  701.737   18.423  677.225   18.275  264.590   3.4814  259.922   3.5155 4.668152 4.947628 
1 1 1   16   22    8 o  114.380   1.4247  128.711   2.2576  151.062   5.3238  112.254   3.9199  122.848   2.1668  105.912   1.8505 16.93538 2.849479 
1 1 1   16   22    9 o  214.700   2.1135  461.537   6.4124  479.828   13.222  444.312   12.451  218.822   3.0211  210.577   2.9563 8.244659 4.226975 
1 1 1   16   22   10 o   66.458   1.1952   43.753   1.1132   51.527   2.4822   37.432   2.0183   71.755   1.7296   61.161   1.6500 10.59396 2.390420 
1 1 1   16   22   11 o   45.458   1.4311   20.871   0.9085   17.950   1.8739   23.621   1.7633   42.338   2.2131   48.578   1.8149 -6.240696 2.862110 
1 1 1   16   22   12 o   51.014   1.7015   24.670   1.1608   34.594   3.1089   18.758   1.8524   58.749   2.6459   43.278   2.1401 15.47164 3.403066 
1 1 1   16   22   13 o   58.764   2.0937   0.0000   0.0000  ?   ?    34.594   2.4607  ?   ?    58.764   2.0937      ?      ? 
1 1 1   16   22   14 o   71.114   1.2432   50.645   1.2434   50.700   2.6481   50.596   2.3439   71.144   1.8611   71.084   1.6487 0.6047058E-01 2.486315 
1 1 1   16   22   15 o   94.249   1.3911   88.682   1.8473   81.847   3.4652   96.485   3.9567   90.379   1.9170   98.118   2.0163 -7.739326 2.782181 
1 1 1   16   22   16 o   83.354   1.3332   69.556   1.5626   68.266   2.9276   71.034   3.3515   82.537   1.7735   84.170   1.9909 -1.633713 2.666305 
1 1 1   16   22   17 o   83.408   1.2932   69.741   1.5252   67.842   3.0321   71.664   3.0689   82.264   1.8429   84.553   1.8148 -2.288422 2.586452 
1 1 1   16   22   18 f   50.119   1.3741   25.079   0.9698   28.204   2.0859   22.364   1.8125   53.021   1.9671   47.217   1.9193 5.803490 2.748277 
1 1 1   16   22   19 o   41.367   1.6742   17.224   0.9777   16.014   1.9538   18.435   1.9569   39.904   2.4481   42.830   2.2845 -2.925568 3.348412 
1 1 1   16   22   20 o   44.797   1.4368   19.974   0.9024   23.879   1.9968   16.755   1.6466   48.753   2.0479   40.841   2.0159 7.912106 2.873569 
1 1 1   16   22   21 o   32.780   1.9422   10.951   0.8791   11.861   1.6128   9.8611   1.9323   34.331   2.3489   31.230   3.0936 3.100300 3.884316 
1 1 1   16   22   22 o   92.285   1.3808   85.264   1.7952   96.233   3.8339   75.605   3.3761   97.843   1.9592   86.727   1.9464 11.11548 2.761693 
1 1 1   16   22   23 f   22.006   2.8867   5.4562   0.8141   3.2471   1.8985   7.1147   1.4254   17.485   5.1101   26.527   2.6867 -9.041775 5.773367 
1 1 1   16   22   24 o   45.367   1.6519   20.869   1.0537   23.390   2.1043   18.340   2.1105   48.151   2.1851   42.583   2.4780 5.567432 3.303855 
1 1 1   16   22   25 o   15.221   3.7222   2.1857   1.0013   3.2317   2.0890   1.2227   1.9231   17.374   5.4253   13.068   5.0975 4.306030 7.444374 
1 1 1   16   22   26 o   16.937   3.2414   2.7504   0.9273   5.7969   2.0552   0.2458   1.6896   23.092   4.6131   10.782   4.5549 12.31070 6.482885 
1 1 1   16   22   27 o   28.123   2.6283   8.1791   1.0362   9.9656   2.2426   6.6447   1.9261   30.991   3.6181   25.255   3.8133 5.735691 5.256599 
1 1 1   16   22   28 o   42.415   1.8786   18.576   1.0861   19.590   1.9200   17.255   2.5006   43.916   2.1860   40.914   3.0559 3.001827 3.757296 
1 1 1   16   22   29 f   44.934   1.7909   20.696   1.1316   17.624   2.1934   23.971   2.3378   41.437   2.6467   48.431   2.4135 -6.993652 3.581899 
1 1 1   16   22   30 o   15.299   3.5073   2.5846   0.8667   2.4883   1.8493   2.6696   1.6312   15.136   5.1269   15.462   4.7874 -0.3262615 7.014537 
1 1 1   16   22   31 o   20.106   3.0766   4.5435   0.8498   4.6940   1.7357   4.3991   1.6650   20.428   4.3750   19.785   4.3268 0.6430130 6.153227 
1 1 1   16   22   32 o   11.424   3.2747   0.8938   0.8240   1.0260   1.6312   0.7588   1.6650   11.629   4.6480   11.218   4.6143 0.4109573 6.549456 
1 1 1   16   22   33 o   13.577   3.5117   1.9437   0.8887   1.5759   1.8278   2.2917   1.7295   12.883   4.9811   14.270   4.9515 -1.386454 7.023438 
1 1 1   16   22   34 o   19.184   3.9659   4.6348   1.1543   3.9137   2.3009   5.3606   2.3163   17.650   5.7174   20.718   5.4978 -3.067957 7.931880 
1 1 1   16   22   35 o   27.144   3.1557   8.5578   1.1788   10.076   2.5160   7.2192   2.2180   29.704   4.2351   24.584   4.6795 5.119434 6.311394 
1 1 1   16   22   36 o   12.576   4.0157   0.0687   1.3993  -1.8739   2.2671   3.2010   3.6557   9.2519   4.4170   15.900   6.7077 -6.647823 8.031376 
1 1 1   16   23    0 o   99.943   1.1998   99.665   1.6848  104.003   3.6526   95.951   3.1273  101.953   1.7913   97.933   1.5967 4.020393 2.399608 
1 1 1   16   23    1 f  245.763   2.2890  604.376   7.9448  630.970   16.543  579.803   15.286  250.950   3.2960  240.576   3.1770 10.37383 4.577902 
1 1 1   16   23    2 o  113.519   1.3328  128.452   2.1319  117.983   3.9997  140.400   4.5650  108.587   1.8417  118.451   1.9270 -9.863777 2.665546 
1 1 1   16   23    3 o  193.112   1.9399  367.414   5.1913  427.859   12.214  322.735   9.0286  206.680   2.9549  179.543   2.5143 27.13730 3.879827 
1 1 1   16   23    4 o   38.528   1.2062   14.472   0.6398   20.171   1.5237   10.346   1.1028   44.900   1.6968   32.157   1.7148 12.74261 2.412385 
1 1 1   16   23    5 o   82.925   1.2538   68.550   1.4542   71.777   3.2256   65.900   2.6481   84.692   1.9043   81.158   1.6314 3.533531 2.507578 
1 1 1   16   23    6 o  213.075   2.1116  454.711   6.3596  460.416   13.016  449.261   12.435  214.376   3.0358  211.775   2.9360 2.600143 4.223295 
1 1 1   16   23    7 o   99.005   1.3382   97.402   1.8609  109.587   4.0919   87.239   3.4130  104.641   1.9552   93.368   1.8277 11.27299 2.676437 
1 1 1   16   23    8 o  153.949   1.6805  237.287   3.6556  236.040   7.1301  238.599   7.5018  153.539   2.3219  154.360   2.4300 -0.8207703 3.360966 
1 1 1   16   23    9 f   56.161   1.2285   31.350   0.9553   33.374   2.2088   29.808   1.6835   57.743   1.9126   54.579   1.5422 3.163509 2.456902 
1 1 1   16   23   10 o   47.931   1.3413   22.360   0.8827   28.069   2.1658   18.432   1.4899   52.948   2.0452   42.914   1.7359 10.03436 2.682567 
1 1 1   16   23   11 o   68.607   1.5707   46.064   1.4799   55.330   3.6065   39.616   2.5098   74.313   2.4266   62.901   1.9951 11.41198 3.141422 
1 1 1   16   23   12 o   22.785   3.4380   0.0000   0.0000  ?   ?    5.2163   1.5667  ?   ?    22.785   3.4380      ?      ? 
1 1 1   16   23   13 o  126.952   1.6164  161.596   2.9013  159.335   5.8491  163.820   5.7569  126.066   2.3198  127.838   2.2516 -1.771484 3.232890 
1 1 1   16   23   14 o   25.594   1.4545   6.5953   0.5230   7.3912   1.0383   5.7876   1.0537   27.161   1.9115   24.027   2.1927 3.133593 2.908923 
1 1 1   16   23   15 o   30.633   1.5864   9.4191   0.6866   9.9287   1.3763   8.9119   1.3701   31.462   2.1871   29.803   2.2986 1.659285 3.172889 
1 1 1   16   23   16 o  131.913   1.6554  174.070   3.0708  184.907   6.6509  164.776   5.7047  135.688   2.4508  128.137   2.2260 7.550888 3.310812 
1 1 1   16   23   17 o   21.442   2.6468   4.6763   0.7799   5.6617   1.7265   3.8646   1.4223   23.668   3.6473   19.217   3.8366 4.451275 5.293575 
1 1 1   16   23   18 o   43.245   1.4170   18.833   0.8566   23.061   1.7818   14.918   1.6497   47.947   1.8580   38.543   2.1400 9.404018 2.834086 
1 1 1   16   23   19 o   82.960   1.3373   68.905   1.5596   71.805   3.3700   66.407   2.9030   84.564   1.9926   81.356   1.7842 3.207222 2.674611 
1 1 1   16   23   20 o   79.513   1.3165   63.487   1.4799   65.538   2.9645   61.443   2.9553   80.800   1.8344   78.226   1.8889 2.574043 2.633096 
1 1 1   16   23   21 o   21.458   2.8124   5.3701   0.7120   3.0136   1.9231   6.7553   1.1305   17.003   5.1847   25.913   2.1813 -8.910374 5.624855 
1 1 1   16   23   22 o   68.985   1.4271   47.803   1.3684   48.498   3.0781   47.247   2.4637   69.393   2.2179   68.577   1.7963 0.8168259 2.854102 
1 1 1   16   23   23 o   51.023   1.5495   26.330   1.1101   22.214   2.1780   30.609   2.2641   46.917   2.3212   55.129   2.0534 -8.211552 3.099091 
1 1 1   16   23   24 o   19.304   3.0953   4.0423   0.8337   4.8169   1.4807   3.0443   1.9077   21.698   3.4121   16.911   5.1654 4.787132 6.190588 
1 1 1   16   23   25 o   19.288   3.6094   4.0899   1.0206   3.0106   2.0552   5.1548   2.0275   16.841   5.3983   21.736   4.7928 -4.895348 7.218868 
1 1 1   16   23   26 o   46.187   1.6620   21.153   1.0368   18.841   1.7142   24.693   2.6235   43.168   1.9855   49.205   2.6659 -6.036674 3.323991 
1 1 1   16   23   27 o   27.470   2.5883   7.7157   0.9892   6.2484   1.7388   9.6522   2.2948   24.529   3.5443   30.412   3.7729 -5.882515 5.176527 
1 1 1   16   23   28 o   59.702   1.7393   36.483   1.4613   38.400   2.8262   34.431   3.0259   61.407   2.3012   57.998   2.6086 3.408829 3.478621 
1 1 1   16   23   29 f   12.109   3.7465   0.0247   1.1647   0.6390   1.8340  -1.0445   3.1918   11.600   4.8140   12.617   5.7420 -1.016253 7.492990 
1 1 1   16   23   30 o   24.076   3.1771   6.6534   1.0431   10.389   2.1842   3.2379   1.9968   31.358   3.4827   16.794   5.3148 14.56359 6.354254 
1 1 1   16   23   31 o   19.866   3.8281   4.5468   1.1939   2.1105   2.2333   7.3451   2.5651   14.636   5.5466   25.095   5.2776 -10.45912 7.656226 
1 1 1   16   23   32 o   15.774   3.8446   1.3367   1.4463   5.2961   2.3839  -4.7708   3.6772   20.757   5.6090   10.790   5.2595 9.967201 7.689210 
1 1 1   16   23   33 o   9.7365   3.1600  -0.7918   0.9850  -0.4454   1.7940  -1.2134   2.1842   9.6466   4.3605   9.8264   4.5747 -0.1797838 6.319966 
1 1 1   16   23   34 o   18.558   3.2470   4.1026   0.8486   4.1103   1.7080   4.0950   1.6865   18.563   4.6147   18.554   4.5691 0.8111954E-02 6.494009 
1 1 1   16   23   35 o   18.297   3.5317   4.1807   0.9891   2.6604   1.9661   5.7201   1.9907   14.835   5.2661   21.759   4.7075 -6.924111 7.063498 
1 1 1   16   24    0 o  124.637   1.3028  155.429   2.2961  153.738   4.5435  157.157   4.6418  123.952   1.8328  125.322   1.8519 -1.369919 2.605514 
1 1 1   16   24    1 o   68.201   1.0207   45.561   0.9638   55.754   2.2886   38.145   1.6650   74.652   1.5329   61.751   1.3482 12.90078 2.041393 
1 1 1   16   24    2 o  136.094   1.4886  185.415   2.8638  177.939   5.7016  192.958   5.7539  133.335   2.1381  138.852   2.0719 -5.516815 2.977292 
1 1 1   16   24    3 o  109.508   1.3596  120.023   2.1048  118.782   4.2578  121.236   4.1626  108.947   1.9541  110.069   1.8909 -1.122498 2.719161 
1 1 1   16   24    4 o  118.371   1.4417  140.218   2.4001  140.492   5.1149  139.976   4.5220  118.474   2.1586  118.268   1.9117 0.2059326 2.883497 
1 1 1   16   24    5 o  172.938   1.7723  297.864   4.3042  323.509   9.4372  276.360   7.9135  179.734   2.6253  166.142   2.3815 13.59175 3.544575 
1 1 1   16   24    6 o  102.480   1.2866  103.921   1.8386  117.777   4.2025   93.143   3.2686  108.480   1.9370   96.480   1.6939 12.00005 2.573204 
1 1 1   16   24    7 o  212.231   2.0646  451.383   6.1939  449.777   12.586  452.938   12.196  211.852   2.9705  212.610   2.8681 -0.7586060 4.129143 
1 1 1   16   24    8 o   63.265   1.1270   39.501   0.9957   47.548   2.2671   33.199   1.7756   68.930   1.6445   57.600   1.5413 11.33007 2.253904 
1 1 1   16   24    9 o  143.097   1.6470  204.788   3.3280  215.427   6.9489  195.010   6.3867  146.654   2.3691  139.540   2.2885 7.114716 3.293924 
1 1 1   16   24   10 o   64.934   1.6703   41.471   1.4968   48.553   3.5758   36.372   2.5743   69.604   2.5687   60.264   2.1359 9.339989 3.340658 
1 1 1   16   24   11 o  122.639   2.6064   0.0000   0.0000  ?   ?   150.814   6.3928  ?   ?   122.639   2.6064      ?      ? 
1 1 1   16   24   12 o   69.457   1.2660   48.264   1.2358   49.118   2.6573   47.521   2.3101   70.025   1.8974   68.889   1.6767 1.135269 2.532073 
1 1 1   16   24   13 o   38.299   1.4960   14.555   0.8028   16.930   1.7940   12.632   1.4531   41.095   2.1828   35.503   2.0464 5.591915 2.992063 
1 1 1   16   24   14 o   55.013   1.3213   30.185   1.0179   32.099   2.2548   28.610   1.8555   56.588   1.9923   53.439   1.7361 3.149063 2.642612 
1 1 1   16   24   15 o   67.984   1.2653   46.315   1.2162   47.017   2.4699   45.635   2.3962   68.490   1.8031   67.478   1.7755 1.012039 2.530532 
1 1 1   16   24   16 o   65.049   1.4155   42.454   1.3017   43.398   2.5928   41.503   2.6143   65.779   1.9708   64.320   2.0322 1.458572 2.830922 
1 1 1   16   24   17 o   51.347   1.5916   26.574   1.1498   24.425   2.3562   28.622   2.2456   49.298   2.3898   53.395   2.1028 -4.097240 3.183232 
1 1 1   16   24   18 o  101.148   1.5691  102.775   2.2423  110.042   4.5834   95.816   4.3899  104.653   2.1898   97.642   2.2479 7.011307 3.138240 
1 1 1   16   24   19 o   48.218   1.4575   23.304   0.9914   25.842   2.0859   21.006   1.8893   50.714   2.0565   45.723   2.0660 4.991138 2.915090 
1 1 1   16   24   20 o   54.581   1.3554   29.895   1.0451   31.998   2.1535   27.912   2.0306   56.446   1.9076   52.717   1.9259 3.728947 2.710716 
1 1 1   16   24   21 o   43.694   1.7281   19.205   1.0655   17.922   2.0275   20.625   2.2456   42.166   2.4042   45.222   2.4829 -3.056538 3.456149 
1 1 1   16   24   22 o   32.781   1.9111   10.890   0.8794   10.528   1.8678   11.213   1.6620   32.237   2.8969   33.325   2.4935 -1.087906 3.822300 
1 1 1   16   24   23 o   31.655   2.0634   10.843   0.8331   13.720   1.4807   7.1424   1.9046   36.902   2.0063   26.408   3.6062 10.49435 4.126745 
1 1 1   16   24   24 o   19.547   3.1649   4.0581   0.9520   1.4500   1.8432   6.8444   1.9692   13.345   5.0443   25.749   3.8237 -12.40481 6.329724 
1 1 1   16   24   25 o   66.391   1.4767   44.656   1.3685   45.509   2.5221   43.644   2.9921   67.156   1.8778   65.626   2.2797 1.530037 2.953497 
1 1 1   16   24   26 o   43.163   1.8507   19.069   1.1173   18.023   2.3900   19.986   2.0982   41.972   2.8472   44.354   2.3653 -2.382046 3.701452 
1 1 1   16   24   27 o   21.551   2.9509   5.0165   0.8687   5.3023   1.6036   4.6787   1.8954   22.567   3.5529   20.534   4.7126 2.033396 5.901846 
1 1 1   16   24   28 o   25.745   3.0639   7.1487   1.0810   7.4957   2.3654   6.8567   1.9907   26.011   4.7210   25.478   3.9066 0.5328999 6.127703 
1 1 1   16   24   29 o   14.545   3.6568   2.0581   0.9967   0.9062   2.1535   3.0505   1.8555   12.659   5.2325   16.431   5.1096 -3.771984 7.313518 
1 1 1   16   24   30 o   54.419   1.6971   30.560   1.2972   34.538   2.5928   26.576   2.5958   58.078   2.2321   50.761   2.5569 7.317730 3.394166 
1 1 1   16   24   31 o   18.763   3.8489   4.1837   1.0716   3.6188   1.9507   4.8722   2.3777   17.514   5.1982   20.013   5.6775 -2.499189 7.697799 
1 1 1   16   24   32 o   16.295   3.7759   2.9153   1.1125   0.9001   2.1873   5.0012   2.2641   12.392   5.2064   20.197   5.4701 -7.804837 7.551719 
1 1 1   16   24   33 o   15.302   3.5274   1.2570   1.1592  -2.8324   2.0828   6.3898   2.6143   8.2733   4.0134   22.331   5.8019 -14.05750 7.054719 
1 1 1   16   24   34 f   13.536   3.8669   1.7648   1.1497   1.4193   2.4238   2.0767   2.1873   13.163   5.5028   13.908   5.4341 -0.7444210 7.733725 
1 1 1   16   24   35 o   40.273   2.3372   17.623   1.3238   15.283   2.4576   20.355   2.8692   37.414   3.2843   43.132   3.3261 -5.717712 4.674349 
1 1 1   16   25    0 o   85.768   1.0636   72.989   1.2773   81.340   2.8570   66.235   2.3101   90.166   1.5843   81.369   1.4196 8.797592 2.127213 
1 1 1   16   25    1 o  284.396   2.5900  810.980   10.417  805.886   20.718  816.131   20.951  283.500   3.6539  285.293   3.6718 -1.792542 5.180095 
1 1 1   16   25    2 o  136.968   1.4569  187.879   2.8183  174.966   5.5880  201.019   5.6863  132.214   2.1132  141.722   2.0061 -9.508743 2.913813 
1 1 1   16   25    3 o   51.885   1.1148   27.045   0.7991   19.099   1.4991   36.114   1.7111   43.688   1.7157   60.082   1.4240 -16.39403 2.229660 
1 1 1   16   25    4 o   76.698   1.1517   57.979   1.2288   67.943   2.8508   50.430   2.1596   82.400   1.7299   70.995   1.5210 11.40447 2.303415 
1 1 1   16   25    5 o   40.516   1.0863   16.229   0.6080   18.005   1.4316   14.918   1.0568   42.418   1.6874   38.615   1.3684 3.803112 2.172521 
1 1 1   16   25    6 o   44.974   1.1195   20.235   0.7115   20.426   1.4592   20.054   1.3885   45.180   1.6149   44.768   1.5508 0.4118118 2.238957 
1 1 1   16   25    7 o   94.175   1.2801   88.791   1.6990   88.323   3.5635   89.217   3.2471   93.933   1.8968   94.416   1.7196 -0.4825821 2.560257 
1 1 1   16   25    8 o   72.050   1.3046   50.951   1.2913   59.520   3.1273   44.925   2.1995   77.101   2.0280   66.999   1.6415 10.10255 2.609103 
1 1 1   16   25    9 o  100.957   1.5040  101.557   2.1273  108.709   4.7094   95.665   3.8799  104.172   2.2604   97.742   1.9848 6.429733 3.008095 
1 1 1   16   25   10 o  143.945   2.9345   0.0000   0.0000  ?   ?   207.937   8.4480  ?   ?   143.945   2.9345      ?      ? 
1 1 1   16   25   11 o   33.056   1.4953   10.988   0.6941   9.2805   1.3640   12.758   1.4131   30.428   2.2413   35.685   1.9800 -5.257507 2.990638 
1 1 1   16   25   12 o   49.606   1.2297   24.337   0.8425   27.135   1.9876   22.278   1.4623   52.042   1.9096   47.170   1.5500 4.871597 2.459485 
1 1 1   16   25   13 o  114.503   1.4749  131.386   2.3872  127.156   4.6664  135.816   4.8875  112.619   2.0717  116.387   2.0997 -3.767761 2.949725 
1 1 1   16   25   14 o   48.009   1.4352   23.154   0.9719   21.919   1.9814   24.343   1.9077   46.744   2.1195   49.273   1.9358 -2.529579 2.870470 
1 1 1   16   25   15 o   13.757   3.0317   1.8581   0.6818   1.0629   1.5176   2.5068   1.2380   12.065   4.5723   15.449   3.9825 -3.384139 6.063467 
1 1 1   16   25   16 o   95.990   1.3559   92.137   1.8341   86.249   3.4468   98.832   3.9199   92.733   1.8585   99.248   1.9748 -6.515160 2.711757 
1 1 1   16   25   17 o   29.558   1.9256   8.7417   0.7785   12.583   1.7572   5.6863   1.3978   35.368   2.4841   23.748   2.9429 11.62045 3.851158 
1 1 1   16   25   18 o   75.622   1.3264   57.035   1.4076   62.792   3.1058   52.264   2.5743   79.075   1.9638   72.169   1.7836 6.906296 2.652868 
1 1 1   16   25   19 o   14.283   3.0917   2.0434   0.6758   1.3578   1.8555   2.4361   1.0629   13.366   5.0585   15.199   3.5561 -1.833539 6.183405 
1 1 1   16   25   20 o   54.207   1.3508   29.421   1.0316   33.353   2.1934   25.931   1.9476   57.614   1.9035   50.799   1.9170 6.815029 2.701530 
1 1 1   16   25   21 o   14.051   3.1186   2.0182   0.6895   2.1258   1.4008   1.9139   1.3578   14.358   4.4346   13.743   4.3861 0.6143332 6.237288 
1 1 1   16   25   22 o   60.842   1.4036   37.330   1.2040   38.802   2.3409   35.770   2.4791   62.100   1.8848   59.584   2.0803 2.515598 2.807155 
1 1 1   16   25   23 o   11.368   3.3528   0.2573   0.9102   1.0660   1.9139  -0.4762   1.7357   12.804   5.0608   9.9319   4.3991 2.872010 6.705499 
1 1 1   16   25   24 o   15.007   3.5507   2.2886   0.8805   2.2395   1.6220   2.3470   1.9261   14.728   4.8014   15.287   5.2322 -0.5597591 7.101385 
1 1 1   16   25   25 o   70.244   1.5559   49.837   1.5347   47.527   2.8355   52.562   3.3454   68.531   2.0687   71.958   2.3246 -3.427010 3.111803 
1 1 1   16   25   26 o   71.552   1.5244   51.795   1.5276   50.368   2.8047   53.502   3.3546   70.547   1.9878   72.556   2.3117 -2.009224 3.048879 
1 1 1   16   25   27 o   22.411   3.5107   5.6491   1.0818   5.1610   2.2917   6.0856   2.0490   21.287   5.3779   23.534   4.5143 -2.247454 7.021473 
1 1 1   16   25   28 o   54.550   1.6841   30.388   1.2968   29.138   2.4822   31.755   2.7156   53.406   2.3239   55.694   2.4380 -2.287842 3.368129 
1 1 1   16   25   29 o   26.267   2.9686   7.4447   1.0540   5.2715   1.8893   10.187   2.3839   21.649   4.5118   30.886   3.8592 -9.237228 5.937152 
1 1 1   16   25   30 o   30.505   2.4702   9.8804   1.0574   8.4203   2.0920   11.373   2.1381   28.105   3.7218   32.906   3.2488 -4.800734 4.940327 
1 1 1   16   25   31 o   30.638   2.2279   10.051   0.9368   8.8443   2.0613   11.056   1.7172   28.679   3.5938   32.598   2.6340 -3.919003 4.455713 
1 1 1   16   25   32 o   10.101   2.9936   0.3180   0.7255  -0.4362   1.3087   1.2564   1.6282   8.2608   3.7297   11.940   4.6837 -3.679502 5.987284 
1 1 1   16   25   33 o   10.633   3.2626   0.0880   0.9373  -0.8294   2.0337   0.8724   1.7388   9.8480   4.5171   11.417   4.7090 -1.569487 6.525248 
1 1 1   16   25   34 o   19.616   3.7121   4.8557   1.0433   4.7800   2.3685   4.9152   1.8647   19.081   5.7411   20.151   4.7072 -1.070391 7.424181 
1 1 1   16   26    0 o   92.814   1.1080   86.251   1.4527   83.592   2.9491   88.833   2.8631   91.402   1.6133   94.227   1.5193 -2.824791 2.216030 
1 1 1   16   26    1 o  119.473   1.2885  142.780   2.1761  147.170   4.4544  138.587   4.2547  121.267   1.8366  117.679   1.8078 3.587914 2.577046 
1 1 1   16   26    2 o  169.785   1.7281  288.553   4.1440  292.890   8.5770  284.498   8.0179  171.013   2.5077  168.557   2.3784 2.455338 3.456210 
1 1 1   16   26    3 o  114.718   1.3505  131.631   2.1888  135.275   4.5251  128.216   4.2394  116.253   1.9462  113.183   1.8728 3.070099 2.700931 
1 1 1   16   26    4 f  157.676   1.6676  248.724   3.7074  254.558   7.8152  243.459   7.0533  159.424   2.4511  155.928   2.2617 3.496170 3.335134 
1 1 1   16   26    5 o   56.019   1.1988   32.011   0.9225   26.032   1.9692   37.282   1.7357   50.995   1.9307   61.042   1.4217 -10.04633 2.397691 
1 1 1   16   26    6 o  172.673   2.1604  299.560   5.2464  309.375   10.012  288.755   11.022  175.681   2.8494  169.665   3.2483 6.015778 4.320890 
1 1 1   16   26    7 o   50.243   1.4776   24.988   1.0281   27.765   2.4023   22.911   1.7971   52.648   2.2815   47.838   1.8783 4.810020 2.955188 
1 1 1   16   26    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   26    9 o   98.753   1.3485   97.491   1.8792  102.617   3.9567   92.854   3.5789  101.216   1.9546   96.289   1.8584 4.927467 2.697051 
1 1 1   16   26   10 o   79.386   1.2584   63.036   1.4112   59.508   2.7218   66.834   2.9307   77.083   1.7655   81.689   1.7938 -4.605614 2.516890 
1 1 1   16   26   11 f   39.109   1.3116   15.326   0.7221   15.271   1.5268   15.375   1.3701   39.039   1.9555   39.180   1.7485 -0.1411629 2.623178 
1 1 1   16   26   12 f   77.405   1.2473   59.646   1.3502   64.484   3.0198   55.732   2.4422   80.217   1.8823   74.594   1.6370 5.622864 2.494538 
1 1 1   16   26   13 o   88.719   1.3430   78.911   1.6850   79.807   3.3731   78.016   3.3669   89.224   1.8902   88.215   1.9084 1.008942 2.686031 
1 1 1   16   26   14 o   94.519   1.3808   89.658   1.8438   86.087   3.7202   93.168   3.6557   92.644   2.0078   96.395   1.8962 -3.750435 2.761663 
1 1 1   16   26   15 f   96.187   2.0472   0.0000   0.0000  ?   ?    92.848   3.9383  ?   ?    96.187   2.0472      ?      ? 
1 1 1   16   26   16 o   29.415   1.9251   8.6981   0.7997   9.2866   1.6681   8.1562   1.5360   30.367   2.7465   28.463   2.6983 1.904867 3.850204 
1 1 1   16   26   17 o  162.460   1.8908  265.969   4.3402  264.109   8.8750  267.749   8.4941  161.873   2.7413  163.047   2.6048 -1.174164 3.781524 
1 1 1   16   26   18 o   10.153   3.0696  -0.7607   0.8614   0.8909   1.3271  -3.8154   2.4545   11.163   4.2624   9.1424   4.4184 2.020707 6.139222 
1 1 1   16   26   19 o   56.566   1.5037   32.158   1.1850   41.100   2.5405   24.339   2.2211   63.953   1.9863   49.179   2.2581 14.77345 3.007384 
1 1 1   16   26   20 o   16.871   3.1957   3.0152   0.7855   2.3839   1.5176   3.6925   1.6282   15.146   4.6032   18.595   4.4342 -3.448058 6.391465 
1 1 1   16   26   21 o   44.112   1.8578   19.720   1.1523   16.899   2.2579   22.659   2.3531   40.857   2.7632   47.366   2.4840 -6.508774 3.715557 
1 1 1   16   26   22 o   37.055   1.8075   13.912   0.9368   14.033   1.7326   13.769   2.0398   37.270   2.3244   36.839   2.7685 0.4306908 3.614916 
1 1 1   16   26   23 o   61.519   1.5352   38.087   1.3282   44.618   2.8447   32.367   2.4914   66.455   2.1403   56.584   2.2015 9.870914 3.070432 
1 1 1   16   26   24 o   28.938   2.0998   8.5353   0.8491   8.2053   1.5421   8.9395   1.8893   28.371   2.7178   29.505   3.2016 -1.133541 4.199638 
1 1 1   16   26   25 o   91.644   1.6767   85.026   2.1555   89.598   4.7217   81.187   3.9659   93.810   2.5166   89.477   2.2162 4.332870 3.353315 
1 1 1   16   26   26 o   34.993   2.1278   12.417   1.0381   10.466   1.8371   14.951   2.3869   31.924   2.8773   38.062   3.1356 -6.138140 4.255659 
1 1 1   16   26   27 o   12.143   3.7330   0.2001   1.0994   0.4731   1.7019  -0.2980   3.1058   11.060   4.6165   13.225   5.8677 -2.164995 7.466079 
1 1 1   16   26   28 o   17.291   3.6818   3.3854   1.0278   4.4605   1.8801   2.0890   2.2671   19.807   4.7912   14.775   5.5917 5.031883 7.363584 
1 1 1   16   26   29 o   29.591   2.3094   9.1963   0.9403   6.3345   1.7357   12.580   2.0521   24.436   3.5515   34.745   2.9531 -10.30882 4.618829 
1 1 1   16   26   30 o   39.576   1.9895   16.086   1.0993   19.667   2.5037   13.283   1.9599   43.407   2.8840   35.746   2.7415 7.661190 3.979085 
1 1 1   16   26   31 o   11.923   3.7320  -0.3861   1.2732   1.1121   1.9753  -3.1027   3.5819   12.355   5.0445   11.490   5.5012 0.8653994 7.463912 
1 1 1   16   26   32 o   12.271   3.7724   0.5155   1.1666   1.2196   1.7572  -0.8755   3.4714   12.003   4.8129   12.539   5.8102 -0.5359488 7.544726 
1 1 1   16   26   33 o   13.699   3.7684   1.9683   1.0377   1.8463   1.8739   2.1197   2.3255   13.250   5.0633   14.148   5.5828 -0.8978930 7.536881 
1 1 1   16   26   34 o   24.836   3.3899   7.2496   1.1525   5.3453   2.0091   9.8120   2.7034   20.838   4.8980   28.834   4.6877 -7.996796 6.779773 
1 1 1   16   27    0 o   42.972   2.1597   20.785   0.7392   14.872   3.2317   22.539   0.9585   38.475   4.1998   47.469   1.0096 -8.994259 4.319439 
1 1 1   16   27    1 o  132.687   1.3833  175.330   2.5815  192.304   5.6125  160.874   4.7800  138.598   2.0248  126.776   1.8852 11.82175 2.766535 
1 1 1   16   27    2 o   30.116   1.3419   9.8536   0.5049   5.9197   1.1551   12.909   0.8970   24.312   2.3755   35.921   1.2486 -11.60909 2.683705 
1 1 1   16   27    3 o  238.103   2.2438  568.387   7.5520  578.291   15.440  558.904   14.782  240.124   3.2150  236.082   3.1308 4.041550 4.487529 
1 1 1   16   27    4 f  181.798   2.3999  331.089   6.1231  339.299   13.286  324.071   11.357  183.843   3.6135  179.753   3.1591 4.090729 4.799731 
1 1 1   16   27    5 o   36.770   1.5936   12.251   0.7423   19.182   2.2702   8.8842   1.1028   43.750   2.5945   29.790   1.8510 13.95974 3.187141 
1 1 1   16   27    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   27    7 o   6.8704   3.2216   0.0000   0.0000  ?   ?   -1.1704   1.1213  ?   ?    6.8704   3.2216      ?      ? 
1 1 1   16   27    8 f   19.133   2.4773   3.9637   0.6315   2.1658   1.3025   5.6555   1.2257   14.521   4.2292   23.745   2.5810 -9.224610 4.954565 
1 1 1   16   27    9 o   36.856   1.5165   13.607   0.7822   13.713   1.7111   13.517   1.4408   36.982   2.3134   36.730   1.9613 0.2523384 3.032903 
1 1 1   16   27   10 o   32.931   1.4071   10.942   0.6464   9.9871   1.3793   11.784   1.2165   31.562   2.1851   34.299   1.7734 -2.737267 2.814182 
1 1 1   16   27   11 o   24.095   1.8689   5.7895   0.6309   6.3713   1.4039   5.3146   1.1459   25.181   2.7876   23.010   2.4900 2.171900 3.737709 
1 1 1   16   27   12 o   44.613   1.3295   19.898   0.8342   20.837   1.8002   19.086   1.5544   45.586   1.9745   43.639   1.7810 1.946301 2.659068 
1 1 1   16   27   13 o   31.431   1.8503   10.327   0.7757   7.3697   1.6804   12.862   1.4408   27.051   3.1060   35.811   2.0117 -8.759968 3.700543 
1 1 1   16   27   14 o   36.020   1.5881   13.049   0.8072   13.996   1.6097   12.098   1.6189   37.339   2.1556   34.702   2.3326 2.636169 3.176101 
1 1 1   16   27   15 o   43.923   1.4164   19.184   0.8691   21.409   1.9661   17.421   1.5575   46.173   2.1290   41.672   1.8688 4.501469 2.832845 
1 1 1   16   27   16 o  128.027   1.5872  163.721   2.8538  181.048   6.2699  149.247   5.2378  134.177   2.3364  121.877   2.1488 12.30017 3.174319 
1 1 1   16   27   17 o   75.537   1.3401   57.291   1.4314   57.511   2.8907   57.075   2.8355   75.679   1.9099   75.396   1.8804 0.2827759 2.680194 
1 1 1   16   27   18 o   52.710   1.4316   27.867   1.0651   26.373   2.0337   29.510   2.2364   51.235   1.9847   54.185   2.0637 -2.950768 2.863148 
1 1 1   16   27   19 o   24.617   2.3260   6.1525   0.8053   5.2347   1.5544   7.1393   1.6712   22.696   3.4245   26.538   3.1487 -3.842077 4.652014 
1 1 1   16   27   20 o   30.211   2.4329   9.4653   1.0076   6.7830   2.0029   12.180   2.0275   25.747   3.8896   34.674   2.9237 -8.926767 4.865873 
1 1 1   16   27   21 o   29.289   2.2439   8.6245   0.9093   11.744   2.0644   6.1686   1.6251   33.986   3.0371   24.593   3.3039 9.392248 4.487772 
1 1 1   16   27   22 o   26.747   2.9004   7.5680   1.0511   5.8675   2.0675   9.3266   2.1381   23.352   4.5903   30.143   3.5466 -6.791172 5.800837 
1 1 1   16   27   23 o   28.547   2.4012   8.3686   0.9683   8.9825   1.9968   7.7906   1.8801   29.567   3.3767   27.527   3.4149 2.039869 4.802485 
1 1 1   16   27   24 o   42.888   1.8717   18.670   1.1186   19.636   2.5190   17.897   2.0122   43.807   2.8751   41.968   2.3973 1.839073 3.743433 
1 1 1   16   27   25 o   20.362   3.0238   4.5703   0.8328   3.6956   1.9292   5.2347   1.4653   18.210   5.0974   22.515   3.2542 -4.304667 6.047623 
1 1 1   16   27   26 o   13.721   3.5598   1.7602   0.8965   1.5698   1.6374   1.9907   1.9814   13.037   4.7879   14.405   5.2693 -1.368331 7.119650 
1 1 1   16   27   27 o   27.341   2.3625   7.7928   0.9069   7.5633   1.6835   8.0609   1.9661   26.981   3.1197   27.702   3.5486 -0.7212639 4.725002 
1 1 1   16   27   28 o   26.551   3.1022   7.8834   1.1044   6.2085   2.2948   9.4372   2.1289   23.230   5.0791   29.872   3.5634 -6.641825 6.204457 
1 1 1   16   27   29 o   34.187   2.1692   12.252   1.0419   13.154   2.0214   11.293   2.1504   35.595   2.8394   32.779   3.2802 2.816025 4.338393 
1 1 1   16   27   30 o   9.8446   3.0379  -0.1191   0.8178  -0.8172   1.6558   0.5622   1.6159   8.9320   4.0881   10.757   4.4947 -1.825194 6.075805 
1 1 1   16   27   31 o   15.245   4.0185   2.3915   1.2233   4.0090   2.5129   0.8571   2.3839   17.872   5.9762   12.619   5.3739 5.253708 8.037058 
1 1 1   16   27   32 o   16.332   3.8323   3.1926   1.0503   2.2518   1.9999   4.2332   2.2118   14.281   5.2847   18.382   5.5514 -4.101218 7.664573 
1 1 1   16   27   33 o   13.573   4.0878   1.2050   1.3760   2.0675   2.1258  -0.3779   3.9014   13.823   5.3662   13.322   6.1681 0.5010033 8.175657 
1 1 1   16   27   34 o   9.4865   3.1697  -1.0385   0.8782  -1.8954   1.3087   0.7096   2.6696   6.5497   3.1785   12.423   5.4851 -5.873477 6.339483 
1 1 1   16   28    0 o  101.327   3.3456   0.0000   0.0000  ?   ?   103.016   6.7799  ?   ?   101.327   3.3456      ?      ? 
1 1 1   16   28    1 o   55.529   0.8645   30.857   0.6770   30.655   1.4131   31.043   1.2995   55.354   1.2764   55.704   1.1664 -0.3506622 1.729099 
1 1 1   16   28    2 o   45.919   1.1569   20.272   0.7177   26.364   1.8555   16.429   1.1704   51.319   1.8078   40.519   1.4443 10.79978 2.313890 
1 1 1   16   28    3 o   53.604   1.2846   28.064   0.9393   33.485   2.3316   24.407   1.5729   57.826   2.0161   49.382   1.5925 8.444054 2.569188 
1 1 1   16   28    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   28    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   28    6 o   61.334   1.1850   37.617   1.0221   38.461   2.1934   36.879   1.9139   61.974   1.7696   60.695   1.5766 1.279217 2.370092 
1 1 1   16   28    7 o   27.279   1.7946   7.3547   0.6430   12.389   1.5483   3.7786   1.0998   35.157   2.2019   19.401   2.8344 15.75647 3.589170 
1 1 1   16   28    8 o   37.288   1.2845   13.863   0.6718   14.798   1.4776   13.084   1.2319   38.431   1.9224   36.144   1.7041 2.287067 2.568989 
1 1 1   16   28    9 o   92.779   1.3307   86.317   1.7438   83.242   3.5359   89.309   3.4406   91.141   1.9398   94.416   1.8221 -3.274727 2.661323 
1 1 1   16   28   10 o   46.392   1.2678   21.581   0.8310   20.478   1.6620   22.684   1.6620   45.204   1.8383   47.581   1.7465 -2.377228 2.535632 
1 1 1   16   28   11 o   50.653   1.3625   25.104   0.9487   30.600   2.3101   21.274   1.6097   55.232   2.0913   46.074   1.7469 9.158398 2.724936 
1 1 1   16   28   12 o   22.492   2.4340   5.4305   0.6945   9.4863   1.5391   2.0951   1.2657   30.728   2.5044   14.255   4.1744 16.47242 4.867998 
1 1 1   16   28   13 o  118.407   1.5127  140.536   2.5296  149.195   5.2685  132.538   4.8660  121.906   2.1609  114.909   2.1174 6.997269 3.025321 
1 1 1   16   28   14 o   65.726   1.3346   43.326   1.2393   42.827   2.4084   43.856   2.5528   65.340   1.8430   66.111   1.9307 -0.7703934 2.669144 
1 1 1   16   28   15 o   80.749   1.4133   65.361   1.6115   61.194   3.0935   69.891   3.3638   78.071   1.9812   83.428   2.0160 -5.357529 2.826571 
1 1 1   16   28   16 o   57.680   1.4266   33.426   1.1610   33.353   2.4146   33.494   2.2364   57.609   2.0957   57.751   1.9362 -0.1428528 2.853232 
1 1 1   16   28   17 o   84.195   1.5235   71.182   1.8098   69.052   3.4529   73.528   3.8031   82.888   2.0829   85.502   2.2240 -2.614059 3.047050 
1 1 1   16   28   18 o   76.354   1.4277   58.658   1.5339   59.305   2.9123   57.938   3.2410   76.824   1.8954   75.884   2.1355 0.9399185 2.855324 
1 1 1   16   28   19 o   67.260   1.3575   45.513   1.2899   46.691   2.5405   44.298   2.6204   68.155   1.8638   66.365   1.9742 1.790359 2.715022 
1 1 1   16   28   20 o   47.575   1.5709   22.950   1.0466   27.067   2.1228   18.945   2.0644   51.838   2.0475   43.313   2.3831 8.525150 3.141879 
1 1 1   16   28   21 o   38.660   2.0962   15.235   1.1410   17.154   2.3163   13.372   2.2487   41.096   2.8182   36.224   3.1039 4.871136 4.192374 
1 1 1   16   28   22 o   16.152   2.8188   2.5196   0.7956  -0.0184   1.5821   5.0872   1.6005   10.080   4.3378   22.224   3.6009 -12.14386 5.637650 
1 1 1   16   28   23 o   14.979   3.6538   2.2465   0.9446   2.5743   1.7756   1.8739   2.0183   15.588   5.0198   14.369   5.3106 1.218962 7.307627 
1 1 1   16   28   24 o   24.912   2.9551   6.5660   1.0115   7.9350   2.1934   5.3944   1.8770   27.540   3.9823   22.284   4.3672 5.255716 5.910247 
1 1 1   16   28   25 o   9.8235   3.2985  -1.4369   0.9572  -1.2933   1.3824  -1.7603   3.1119   7.6369   3.5803   12.010   5.5408 -4.373252 6.596906 
1 1 1   16   28   26 o   32.544   2.1891   10.822   0.9952   9.1177   1.7756   12.995   2.2641   29.706   2.9886   35.381   3.1995 -5.674685 4.378213 
1 1 1   16   28   27 o   28.353   2.8352   8.3546   1.1079   6.3222   1.8924   11.225   2.6726   24.367   3.8830   32.339   4.1323 -7.971512 5.670413 
1 1 1   16   28   28 o   40.219   2.2459   16.970   1.2718   17.114   2.4238   16.810   2.6757   40.504   2.9920   39.934   3.3502 0.5705948 4.491781 
1 1 1   16   28   29 o   10.642   3.2789  -0.5503   1.0123  -2.6757   2.3286   1.0844   1.7910   9.1869   4.4075   12.098   4.8557 -2.910997 6.557711 
1 1 1   16   28   30 o   13.449   3.8882   1.3953   1.0848   1.6343   1.6251   0.9155   3.2625   12.791   4.7577   14.106   6.1512 -1.315320 7.776422 
1 1 1   16   28   31 o   10.835   3.2905   0.2226   0.8958  -0.7342   1.5514   1.5299   2.1197   8.6101   3.9476   13.059   5.2655 -4.449127 6.580942 
1 1 1   16   28   32 o   14.590   4.3849   1.7534   1.5507   2.1873   2.5252   1.0629   4.0182   14.474   5.7838   14.707   6.5922 -0.2328453 8.769785 
1 1 1   16   28   33 f   22.631   3.2400   6.1417   1.0031   5.2562   2.1750   6.8997   1.8616   20.361   5.2929   24.900   3.7382 -4.539001 6.479903 
1 1 1   16   29    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   29    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   29    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   29    3 o   99.678   1.2495   99.419   1.7556  101.053   3.7018   97.945   3.3393  100.451   1.8426   98.906   1.6881 1.545502 2.498952 
1 1 1   16   29    4 o  101.661   1.2905  103.469   1.8548  106.982   3.7847  100.092   3.6372  103.352   1.8310   99.969   1.8192 3.382744 2.581060 
1 1 1   16   29    5 o  100.695   1.3432  101.402   1.9029  104.457   4.0796   98.731   3.5666  102.105   1.9978   99.285   1.7961 2.819603 2.686466 
1 1 1   16   29    6 o  103.059   1.3336  105.909   1.9086  110.893   4.3499  102.012   3.4007  105.191   2.0676  100.928   1.6847 4.263123 2.667105 
1 1 1   16   29    7 o   30.853   1.4136   9.4105   0.6093   11.330   1.3855   7.9042   1.0875   33.621   2.0604   28.086   1.9360 5.534716 2.827280 
1 1 1   16   29    8 o   78.470   1.2368   61.573   1.3677   64.042   2.9061   59.379   2.5835   79.947   1.8175   76.993   1.6778 2.954468 2.473534 
1 1 1   16   29    9 o   67.539   1.2361   45.418   1.1739   51.539   2.5590   40.231   2.1688   71.713   1.7842   63.365   1.7114 8.348309 2.472265 
1 1 1   16   29   10 o   85.345   1.3123   72.990   1.5796   73.639   3.3085   72.398   3.0228   85.699   1.9303   84.990   1.7783 0.7080917 2.624634 
1 1 1   16   29   11 o   92.309   1.3749   85.593   1.7872   82.661   3.7263   88.295   3.4345   90.772   2.0526   93.845   1.8299 -3.073418 2.749820 
1 1 1   16   29   12 o   66.675   1.3258   44.354   1.2417   48.163   2.7187   41.152   2.2856   69.286   1.9620   64.063   1.7838 5.222450 2.651669 
1 1 1   16   29   13 o   47.652   1.2960   22.675   0.8685   24.511   1.8862   21.108   1.6097   49.426   1.9081   45.878   1.7544 3.548103 2.592031 
1 1 1   16   29   14 o   50.448   1.3555   25.496   0.9584   24.920   1.7664   26.180   2.0951   49.840   1.7721   51.057   2.0517 -1.216282 2.711060 
1 1 1   16   29   15 o   52.425   1.3567   27.382   0.9952   30.228   2.2303   25.089   1.7971   54.853   2.0330   49.998   1.7972 4.854713 2.713464 
1 1 1   16   29   16 o   83.211   1.3468   68.724   1.5614   77.964   3.5819   61.584   2.7679   88.087   2.0332   78.335   1.7667 9.752663 2.693522 
1 1 1   16   29   17 o   12.626   3.0907   0.7464   0.8397  -1.6804   1.8094   2.8477   1.5667   8.8457   4.1358   16.406   4.5940 -7.560455 6.181383 
1 1 1   16   29   18 o   11.989   3.4748   0.5449   0.9357   1.0660   2.0429   0.1044   1.7265   13.183   5.2229   10.794   4.5844 2.388941 6.949514 
1 1 1   16   29   19 o   16.252   3.2948   2.7964   0.7887   2.5559   1.8586   2.9737   1.3701   15.819   5.1396   16.685   4.1240 -0.8658161 6.589625 
1 1 1   16   29   20 o   55.971   1.5994   31.646   1.2648   33.460   2.5467   29.857   2.5129   57.576   2.2116   54.365   2.3111 3.211765 3.198820 
1 1 1   16   29   21 o   17.908   2.8725   3.3200   0.7476   5.2408   1.6773   1.7756   1.3486   22.546   3.7198   13.270   4.3781 9.275410 5.744965 
1 1 1   16   29   22 f   16.093   3.5218   2.6364   0.9266   1.3332   1.7357   4.1288   1.9876   12.850   4.8839   19.335   5.0754 -6.485268 7.043578 
1 1 1   16   29   23 o   17.129   3.4303   3.2197   0.8656   2.9553   1.9630   3.4283   1.5483   16.557   5.2727   17.702   4.3893 -1.145063 6.860582 
1 1 1   16   29   24 o   27.317   2.7260   7.7969   1.0402   7.6247   1.8985   8.0056   2.3009   27.091   3.5039   27.543   4.1769 -0.4522381 5.451993 
1 1 1   16   29   25 o   11.538   3.3960   0.5522   0.9173   0.4454   1.8770   0.6543   1.7940   11.469   4.8209   11.606   4.7845 -0.1369667 6.792070 
1 1 1   16   29   26 f   28.397   2.3665   8.4085   0.8988   8.5586   2.2241   8.3067   1.5084   28.378   3.9187   28.415   2.6541 -0.3710365E-01 4.732965 
1 1 1   16   29   27 o   14.591   3.7643   1.9659   1.0778   0.5468   2.2303   3.2932   2.0859   12.241   5.2051   16.941   5.4393 -4.699700 7.528537 
1 1 1   16   29   28 o   14.715   3.8310   2.2087   1.0535   2.3869   2.0091   2.0122   2.2149   14.964   5.3223   14.467   5.5117 0.4963751 7.661917 
1 1 1   16   29   29 o   10.617   3.2021  -0.1180   0.9226  -1.7449   1.9814   1.2995   1.7265   8.9377   4.2132   12.295   4.8230 -3.357669 6.404109 
1 1 1   16   29   30 o   11.259   3.5835  -0.2816   1.1725  -0.0860   2.0275  -0.5499   2.7802   10.720   4.7506   11.797   5.3662 -1.076447 7.166919 
1 1 1   16   29   31 o   22.714   3.5318   6.2405   1.1021   6.9366   1.9446   5.3299   2.5436   25.077   3.8772   20.351   5.9045 4.725819 7.063686 
1 1 1   16   29   32 o   11.814   3.7669  -0.4301   1.3461   1.0076   2.0736  -3.0904   3.8369   12.069   5.0698   11.559   5.5728 0.5096035 7.533857 
1 1 1   16   29   33 f   13.097   3.8890   1.1476   1.2856   2.7955   2.5590  -0.5161   2.5835   15.104   5.8826   11.089   5.0884 4.015402 7.778000 
1 1 1   16   30    0 o   19.615   4.2214   3.9253   1.2824   4.3837   2.4299   3.4130   2.7156   20.481   5.7168   18.748   6.2127 1.733095 8.442700 
1 1 1   16   30    1 o   74.384   1.9998   55.696   2.0953   59.941   4.1226   51.308   4.2609   77.290   2.6670   71.478   2.9805 5.811905 3.999564 
1 1 1   16   30    2 o   28.263   2.8017   7.2859   0.4828   9.6061   3.2102   6.8751   0.5683   30.313   5.4975   26.213   1.0840 4.100590 5.603319 
1 1 1   16   30    3 o   65.466   1.0103   42.879   0.9349   44.286   1.9169   41.540   1.8248   66.513   1.4410   64.419   1.4163 2.094238 2.020533 
1 1 1   16   30    4 o   28.052   1.2751   7.9414   0.4914   7.4465   1.1151   8.3313   0.8786   27.259   2.0455   28.846   1.5229 -1.587917 2.550125 
1 1 1   16   30    5 o   27.809   1.3232   7.7942   0.5119   7.2806   1.1151   8.2299   0.9462   26.951   2.0688   28.666   1.6503 -1.715334 2.646425 
1 1 1   16   30    6 o  103.918   1.3590  107.869   1.9650  111.652   4.4329  104.856   3.5297  105.527   2.1004  102.309   1.7250 3.218094 2.717947 
1 1 1   16   30    7 o  152.703   1.7373  234.240   3.7443  230.421   7.7261  237.831   7.2653  151.472   2.5503  153.935   2.3598 -2.463455 3.474637 
1 1 1   16   30    8 o   91.401   1.2224   83.197   1.5668   90.836   3.4652   76.892   2.8600   95.197   1.8200   87.606   1.6323 7.590820 2.444793 
1 1 1   16   30    9 o   51.114   1.2106   26.027   0.8646   27.906   1.9384   24.515   1.5606   52.761   1.8370   49.467   1.5774 3.293880 2.421299 
1 1 1   16   30   10 o   14.538   3.0204   1.3224   0.9126   4.1656   1.6282  -2.3040   2.0767   19.897   4.2196   9.1782   4.3227 10.71897 6.040796 
1 1 1   16   30   11 o   23.131   2.2818   5.6492   0.6911   3.7939   1.4008   7.4557   1.3640   19.031   3.8150   27.231   2.5044 -8.200285 4.563614 
1 1 1   16   30   12 o   25.280   1.9332   6.3772   0.6855   7.5141   1.5176   5.4405   1.2503   27.313   2.7781   23.246   2.6892 4.067055 3.866476 
1 1 1   16   30   13 o   73.022   1.3399   53.526   1.3802   53.342   2.8754   53.695   2.6542   72.890   1.9724   73.153   1.8141 -0.2634659 2.679843 
1 1 1   16   30   14 o   35.952   1.5596   12.961   0.7878   13.532   1.7080   12.472   1.4623   36.674   2.3287   35.230   2.0753 1.443306 3.119235 
1 1 1   16   30   15 o   27.583   1.9473   7.6692   0.7590   7.2284   1.4776   8.1346   1.5606   26.768   2.7600   28.398   2.7477 -1.629568 3.894564 
1 1 1   16   30   16 o   46.220   1.5538   21.527   1.0134   22.496   1.9907   20.521   2.0644   47.293   2.1046   45.146   2.2863 2.147427 3.107507 
1 1 1   16   30   17 o   18.118   3.0860   3.4923   0.8838   1.0291   1.9507   5.5327   1.6159   12.915   5.1079   23.321   3.4645 -10.40508 6.171981 
1 1 1   16   30   18 o   33.327   2.2275   11.274   1.0479   12.371   2.1688   10.248   2.0275   34.902   3.1071   31.753   3.1927 3.148834 4.454974 
1 1 1   16   30   19 o   22.653   2.5309   5.1459   0.7725   6.9642   1.8985   3.8984   1.3025   26.069   3.6413   19.238   3.5161 6.831045 5.061813 
1 1 1   16   30   20 o   24.197   2.8011   6.2074   0.9015   9.1914   1.9661   3.6803   1.6650   29.971   3.2799   18.423   4.5418 11.54817 5.602278 
1 1 1   16   30   21 o   40.208   1.7308   16.344   0.9744   15.701   1.7818   17.120   2.1504   39.381   2.2622   41.036   2.6201 -1.655460 3.461622 
1 1 1   16   30   22 o   36.529   2.0946   13.814   1.0471   12.604   2.3685   14.773   1.8770   34.944   3.3890   38.113   2.4624 -3.169071 4.189126 
1 1 1   16   30   23 f   12.550   3.8227   0.2097   1.1959   0.5806   2.0060  -0.3379   2.9614   12.055   5.0207   13.044   5.7658 -0.9886112 7.645427 
1 1 1   16   30   24 o   22.647   2.7819   5.3984   0.8650   6.3990   1.9599   4.6080   1.5483   24.644   3.9764   20.649   3.8916 3.995243 5.563825 
1 1 1   16   30   25 o   23.011   3.3791   5.8619   1.0902   3.7171   2.0337   8.3405   2.3501   18.075   5.2910   27.947   4.2045 -9.872660 6.758124 
1 1 1   16   30   26 o   14.678   3.3354   2.2842   0.8072   3.2870   1.7203   1.3978   1.5206   17.007   4.8307   12.349   4.6005 4.658143 6.670841 
1 1 1   16   30   27 o   24.449   3.3993   6.7965   1.1325   7.0103   2.3378   6.5956   2.1965   24.781   4.8911   24.117   4.7222 0.6639156 6.798675 
1 1 1   16   30   28 o   29.552   2.7328   9.4426   1.1317   9.6276   2.1228   9.2314   2.4238   30.042   3.5330   29.062   4.1701 0.9801865 5.465528 
1 1 1   16   30   29 o   23.670   3.3201   6.5193   1.0714   5.5972   2.3286   7.3052   1.9845   21.439   5.4238   25.902   3.8308 -4.463417 6.640255 
1 1 1   16   30   30 f   17.614   4.1622   3.9701   1.2190   3.6004   2.3869   4.3561   2.4914   16.899   5.8214   18.328   5.9505 -1.429653 8.324482 
1 1 1   16   30   31 o   19.701   3.8218   4.9107   1.0870   5.1825   1.8125   4.5035   2.7156   20.989   4.4527   18.413   6.2127 2.576780 7.643546 
1 1 1   16   30   32 o   9.4404   2.9518  -0.3957   0.8209  -1.6620   1.6957   0.7926   1.5913   8.0303   3.8305   10.850   4.4923 -2.820189 5.903673 
1 1 1   16   31    0 o   42.231   2.9067   17.960   1.7288   17.329   3.2532   18.675   3.6895   41.459   3.9235   43.004   4.2897 -1.545349 5.813331 
1 1 1   16   31    1 o   36.092   3.2046   13.175   1.6236   10.887   3.1119   15.670   3.3946   32.796   4.7443   39.388   4.3091 -6.591721 6.409127 
1 1 1   16   31    2 o   87.603   2.1328   77.106   2.6389   83.306   5.4067   71.194   5.1548   91.049   2.9691   84.156   3.0626 6.892365 4.265615 
1 1 1   16   31    3 o   51.746   0.9036   26.746   0.6587   27.924   1.4039   25.703   1.2411   52.816   1.3290   50.676   1.2245 2.140015 1.807156 
1 1 1   16   31    4 o   44.004   1.0729   19.457   0.6413   18.991   1.5206   19.796   1.1090   43.537   1.7464   44.471   1.2469 -0.9337692 2.145804 
1 1 1   16   31    5 o   39.138   1.1445   15.241   0.6119   16.030   1.4653   14.675   1.0506   39.992   1.8320   38.284   1.3722 1.708309 2.288934 
1 1 1   16   31    6 o  117.434   1.4704  138.327   2.4403  138.357   4.9889  138.298   4.7770  117.438   2.1241  117.429   2.0340 0.9292603E-02 2.940870 
1 1 1   16   31    7 o  118.131   1.5257  139.857   2.5390  143.223   5.3883  136.857   4.8015  119.455   2.2554  116.807   2.0553 2.648209 3.051390 
1 1 1   16   31    8 o   55.746   1.2406   31.353   0.9634   28.926   2.0767   33.454   1.7971   53.706   1.9334   57.786   1.5550 -4.080078 2.481113 
1 1 1   16   31    9 o   34.380   1.3257   11.857   0.6442   11.720   1.3087   11.990   1.2687   34.182   1.9143   34.578   1.8346 -0.3962936 2.651469 
1 1 1   16   31   10 o   26.000   2.1084   6.7761   0.7706   7.9411   1.6650   5.7723   1.4346   28.070   2.9659   23.930   2.9976 4.140154 4.216877 
1 1 1   16   31   11 o   68.999   1.2073   47.548   1.1738   52.553   2.5129   43.162   2.2026   72.389   1.7357   65.609   1.6786 6.779831 2.414611 
1 1 1   16   31   12 o   43.089   1.4189   18.631   0.8640   19.403   1.7818   17.904   1.6773   43.953   2.0269   42.225   1.9862 1.728523 2.837788 
1 1 1   16   31   13 o   87.434   1.4016   76.879   1.7297   73.719   3.5267   79.921   3.3946   85.653   2.0587   89.215   1.9025 -3.561737 2.803120 
1 1 1   16   31   14 o   42.243   1.5108   17.940   0.9024   17.397   1.7940   18.490   1.8155   41.597   2.1564   42.889   2.1166 -1.291782 3.021592 
1 1 1   16   31   15 o   13.361   3.1850   1.6114   0.7543   2.4760   1.4469   0.6697   1.5759   15.366   4.4516   11.356   4.5562 4.009998 6.369904 
1 1 1   16   31   16 o   49.088   1.5356   24.084   1.0589   28.103   2.3163   20.699   1.9507   52.830   2.1922   45.346   2.1509 7.483997 3.071215 
1 1 1   16   31   17 o   45.664   1.5817   21.046   1.0176   20.395   2.1166   21.648   1.9599   44.964   2.3537   46.364   2.1137 -1.400158 3.163447 
1 1 1   16   31   18 o   27.151   2.6627   7.8669   0.9323   6.4911   2.1596   8.9119   1.6404   24.657   4.5502   29.644   2.7669 -4.987164 5.325386 
1 1 1   16   31   19 o   9.3934   3.1647  -2.5402   1.1058  -1.7725   1.8309  -3.7110   2.7924   8.7642   4.1109   10.023   4.8128 -1.258321 6.329487 
1 1 1   16   31   20 f   30.488   2.0290   9.4296   0.8648   11.812   1.8770   7.3943   1.6036   34.065   2.7550   26.912   2.9793 7.152548 4.057903 
1 1 1   16   31   21 o   20.810   3.4070   4.8273   0.9883   5.6924   1.8708   3.8584   2.0951   22.978   4.2294   18.642   5.3426 4.336416 6.814015 
1 1 1   16   31   22 o   23.511   3.3285   6.0340   1.0841   4.5558   2.1320   7.5633   2.2057   20.175   5.2384   26.847   4.1079 -6.671867 6.657013 
1 1 1   16   31   23 o   18.591   3.0840   3.8870   0.9345   0.5775   2.1934   6.3437   1.6282   12.432   5.2179   24.750   3.2892 -12.31818 6.168093 
1 1 1   16   31   24 o   21.947   3.4308   5.3906   1.0289   5.3023   1.8924   5.4958   2.2548   21.904   4.4743   21.989   5.2020 -0.8467865E-01 6.861523 
1 1 1   16   31   25 o   23.068   3.6095   6.0474   1.1927   8.4634   2.4945   3.8339   2.2856   27.940   4.4639   18.196   5.6735 9.744514 7.219058 
1 1 1   16   31   26 o   17.424   3.2821   3.3189   0.8965   1.3332   1.6435   5.7016   1.9722   12.362   4.7367   22.486   4.5445 -10.12322 6.564228 
1 1 1   16   31   27 o   12.053   3.6174   0.5517   1.0496   1.1520   2.4115   0.0891   1.8586   13.377   5.5337   10.730   4.6604 2.646987 7.234727 
1 1 1   16   31   28 o   22.199   3.5816   5.9449   1.1135   7.0902   1.9569   4.4329   2.5835   25.552   3.8292   18.846   6.0537 6.705376 7.163138 
1 1 1   16   31   29 o   34.037   2.2771   12.333   1.0931   13.397   2.3194   11.385   2.0675   35.382   3.2776   32.691   3.1621 2.690933 4.554245 
1 1 1   16   31   30 o   22.162   3.6735   5.9502   1.2389   9.3788   2.6358   2.9092   2.3378   28.625   4.6040   15.699   5.7254 12.92544 7.346910 
1 1 1   16   31   31 f   10.183   3.3799  -1.7548   1.2698  -0.3625   2.3685  -3.3638   2.7371   10.941   4.9704   9.4262   4.5814 1.514425 6.759793 
1 1 1   16   31   32 o   16.615   3.9148   3.6025   1.0783   3.8277   2.1658   3.3792   2.1473   17.076   5.5481   16.155   5.5245 0.9211102 7.829528 
1 1 1   16   32    0 o   60.005   2.0899   35.843   1.7520   40.514   3.9690   32.152   3.1365   63.449   3.1277   56.561   2.7727 6.887577 4.179776 
1 1 1   16   32    1 o   42.800   2.4416   18.132   1.4033   16.730   2.3163   20.287   3.5604   40.793   2.8391   44.806   3.9731 -4.013409 4.883265 
1 1 1   16   32    2 o   29.297   3.5018   9.1460   1.3108   7.6155   3.1672   10.227   2.2364   26.749   6.0597   31.845   3.5114 -5.095673 7.003603 
1 1 1   16   32    3 o   85.062   1.7395   71.945   1.6682   74.560   5.4589   70.794   2.4023   86.044   3.1722   84.079   1.4286 1.965294 3.479018 
1 1 1   16   32    4 o   58.175   1.0278   33.893   0.8445   31.310   1.6558   36.581   1.7234   55.911   1.4807   60.438   1.4257 -4.527267 2.055564 
1 1 1   16   32    5 o   30.622   1.3941   9.8302   0.5613   5.6279   1.1090   14.137   1.1366   23.676   2.3421   37.568   1.5128 -13.89252 2.788136 
1 1 1   16   32    6 f   96.984   1.3789   94.614   1.8671   91.220   4.0612   97.502   3.4560   95.342   2.1298   98.626   1.7521 -3.284035 2.757848 
1 1 1   16   32    7 o  101.775   1.3478  103.918   1.9391  101.818   3.9076  105.987   3.8492  100.748   1.9393  102.801   1.8722 -2.052612 2.695516 
1 1 1   16   32    8 o   37.439   1.4815   13.947   0.7498   14.792   1.8463   13.369   1.2626   38.362   2.4064   36.516   1.7288 1.846275 2.962991 
1 1 1   16   32    9 o   99.123   1.3961   97.079   1.9156  111.925   4.5158   86.142   3.3270  105.571   2.1388   92.674   1.7950 12.89668 2.792185 
1 1 1   16   32   10 o   31.177   1.7491   9.8768   0.7569   12.331   1.5452   7.5203   1.4838   35.031   2.2055   27.323   2.7153 7.707842 3.498139 
1 1 1   16   32   11 o   98.293   1.4068   96.892   1.9530   91.613   3.7571  102.608   4.0673   95.514   1.9668  101.073   2.0121 -5.559151 2.813646 
1 1 1   16   32   12 o   45.488   1.5076   21.083   0.9487   17.947   2.0214   23.857   1.7879   42.226   2.3935   48.750   1.8337 -6.524708 3.015234 
1 1 1   16   32   13 o   17.391   3.0378   3.0963   0.7798   5.1149   1.7541   1.4807   1.4039   22.056   4.1293   12.726   4.4567 9.330185 6.075599 
1 1 1   16   32   14 o   32.059   1.8067   10.424   0.8099   8.4326   1.5882   12.497   1.6527   28.895   2.7483   35.223   2.3461 -6.327955 3.613496 
1 1 1   16   32   15 o   23.186   2.4944   5.4711   0.8178   5.5910   1.6589   5.3545   1.6128   23.435   3.5394   22.936   3.5158 0.4983959 4.988791 
1 1 1   16   32   16 f   13.295   3.2308   1.3793   0.8170  -0.4731   2.1412   2.5221   1.3210   11.179   4.9271   15.410   4.1803 -4.231324 6.461533 
1 1 1   16   32   17 o   29.820   2.3980   9.2117   0.9878   7.6831   2.0890   10.583   1.8739   27.356   3.8181   32.284   2.9023 -4.927803 4.795929 
1 1 1   16   32   18 o   43.326   1.7041   18.979   1.0407   21.436   2.1627   16.699   2.0060   46.040   2.3487   40.612   2.4697 5.428112 3.408226 
1 1 1   16   32   19 o   18.302   3.7867   3.6477   1.0580   2.8877   2.1504   4.3837   2.0828   16.651   5.5284   19.953   5.1762 -3.301922 7.573373 
1 1 1   16   32   20 o   19.483   3.1457   4.1220   0.8431   3.7816   1.5606   4.5220   1.8340   18.647   4.2738   20.318   4.6169 -1.671333 6.291325 
1 1 1   16   32   21 o   44.901   1.7622   20.500   1.1171   19.977   2.1473   21.068   2.3286   44.326   2.4222   45.476   2.5602 -1.149868 3.524477 
1 1 1   16   32   22 o   12.793   3.6581   0.8519   1.0555  -0.0891   2.1565   1.7541   2.0675   11.462   4.9994   14.125   5.3415 -2.663842 7.316147 
1 1 1   16   32   23 o   27.184   2.8812   7.8359   1.1043   8.3835   2.1873   7.2776   2.2303   28.216   3.8759   26.151   4.2642 2.064978 5.762450 
1 1 1   16   32   24 o   50.628   1.7667   26.594   1.2416   31.706   2.4484   21.335   2.5190   55.767   2.1952   45.489   2.7688 10.27756 3.533473 
1 1 1   16   32   25 f   41.110   2.0292   17.472   1.1755   18.770   2.5129   16.331   2.2088   42.495   2.9567   39.725   2.7801 2.769760 4.058438 
1 1 1   16   32   26 o   10.943   3.3869  -0.1606   0.9395  -1.0414   1.5391   1.2196   2.4115   8.3838   3.8788   13.503   5.5535 -5.119043 6.773888 
1 1 1   16   32   27 o   31.214   2.5187   10.334   1.0927   11.409   2.5098   9.5048   1.9354   32.454   3.8667   29.973   3.2285 2.481802 5.037339 
1 1 1   16   32   28 o   15.635   4.1630   2.7078   1.2586   2.2518   2.4914   3.1734   2.5436   14.843   5.7996   16.427   5.9739 -1.584620 8.326034 
1 1 1   16   32   29 o   12.571   3.8863   0.5108   1.2356   1.3087   1.8155  -1.1889   3.8676   12.254   4.9011   12.889   6.0328 -0.6349688 7.772695 
1 1 1   16   32   30 o   14.619   4.1044   2.2572   1.2750   2.9860   2.6388   1.5759   2.4668   15.743   6.0108   13.495   5.5905 2.248710 8.208736 
1 1 1   16   32   31 o   18.872   3.8982   4.6385   1.1183   4.0212   2.7341   5.0657   1.8924   17.313   6.2036   20.430   4.7223 -3.116961 7.796454 
1 1 1   16   33    0 o   42.510   2.2994   18.208   1.3756   18.229   2.9184   18.189   2.6020   42.514   3.4322   42.505   3.0608 0.9700775E-02 4.598799 
1 1 1   16   33    1 o   55.309   2.2687   30.368   1.7470   26.309   3.0781   35.697   4.0397   51.122   3.0106   59.496   3.3949 -8.373535 4.537500 
1 1 1   16   33    2 o   53.137   2.5486   28.508   1.9080   32.348   3.9444   24.911   3.6956   56.620   3.4833   49.655   3.7213 6.964832 5.097198 
1 1 1   16   33    3 o   42.453   2.3911   18.111   1.4250   19.194   3.1150   17.197   2.6266   43.597   3.5725   41.309   3.1792 2.288155 4.782257 
1 1 1   16   33    4 o   38.422   1.0497   13.831   0.5362   22.395   1.4408   8.7552   0.8540   47.279   1.5237   29.564   1.4443 17.71467 2.099457 
1 1 1   16   33    5 o   35.914   1.1213   12.983   0.5647   12.058   1.1858   13.824   1.0783   34.681   1.7096   37.148   1.4513 -2.466354 2.242537 
1 1 1   16   33    6 o   98.906   1.3812   98.233   1.9272   96.040   3.9844  100.288   3.7325   97.821   2.0366   99.990   1.8664 -2.169510 2.762452 
1 1 1   16   33    7 o   47.868   1.2163   22.999   0.8180   22.622   1.7418   23.332   1.5421   47.489   1.8339   48.246   1.5982 -0.7570381 2.432590 
1 1 1   16   33    8 o   21.202   2.4746   5.1614   0.6261   2.8324   1.5237   6.7860   1.0629   16.407   4.5072   25.997   2.0443 -9.590187 4.949111 
1 1 1   16   33    9 o   72.089   1.2892   51.771   1.2963   56.101   2.9338   48.344   2.3224   74.749   1.9624   69.428   1.6725 5.321457 2.578456 
1 1 1   16   33   10 o   71.840   1.3290   51.907   1.3464   49.266   2.7556   54.430   2.6327   70.037   1.9672   73.644   1.7875 -3.607071 2.658005 
1 1 1   16   33   11 o   47.601   1.3368   22.598   0.8944   25.765   1.9538   19.925   1.6497   50.651   1.9287   44.550   1.8515 6.101299 2.673511 
1 1 1   16   33   12 o   23.755   2.0707   5.6943   0.6947   5.9658   1.4469   5.4436   1.3363   24.295   2.9778   23.216   2.8781 1.079626 4.141308 
1 1 1   16   33   13 o   48.459   1.5129   23.651   1.0092   23.455   2.3224   23.802   1.7848   48.241   2.4071   48.677   1.8334 -0.4352760 3.025779 
1 1 1   16   33   14 o   18.576   2.8868   3.6672   0.7333   3.5942   1.5944   3.7294   1.3578   18.344   4.3965   18.808   3.7424 -0.4643707 5.773607 
1 1 1   16   33   15 o   54.532   1.4051   29.779   1.0771   32.317   2.3470   27.626   1.9907   56.654   2.0713   52.410   1.8991 4.244434 2.810171 
1 1 1   16   33   16 o   65.468   1.5582   43.230   1.4418   45.506   2.9368   41.036   2.8324   67.164   2.1863   63.772   2.2207 3.392620 3.116323 
1 1 1   16   33   17 f   23.220   3.0579   5.7291   0.9736   7.4650   2.0337   4.1349   1.8678   26.934   3.7752   19.505   4.8115 7.429205 6.115800 
1 1 1   16   33   18 o   19.613   3.4151   4.2064   0.9423   3.9260   1.8801   4.4882   1.8893   18.939   4.9199   20.287   4.7376 -1.347458 6.830139 
1 1 1   16   33   19 o   28.159   2.6231   8.2030   1.0426   7.4957   1.9999   8.9733   2.1780   26.891   3.7185   29.427   3.7008 -2.536304 5.246231 
1 1 1   16   33   20 o   33.501   2.1183   11.514   1.0011   10.396   1.9661   12.675   2.0398   31.816   3.0898   35.186   2.8986 -3.370852 4.236581 
1 1 1   16   33   21 o   14.182   3.4095   1.9514   0.8619   2.8477   1.6189   0.9308   1.8432   16.125   4.7210   12.240   4.9204 3.885076 6.818956 
1 1 1   16   33   22 o   30.173   2.5943   9.5276   1.1065   9.4126   2.2395   9.6399   2.1873   29.968   3.7365   30.378   3.6001 -0.4096928 5.188644 
1 1 1   16   33   23 o   42.912   1.7556   18.715   1.0561   20.819   2.3470   16.994   1.9200   45.037   2.6056   40.787   2.3537 4.250023 3.511275 
1 1 1   16   33   24 o   16.392   4.0048   2.8979   1.1652   3.8615   2.2518   1.8647   2.4146   18.221   5.6214   14.564   5.7056 3.656268 8.009625 
1 1 1   16   33   25 o   18.279   4.0201   3.9308   1.1625   3.1764   2.2886   4.7094   2.3624   16.698   5.7034   19.859   5.6672 -3.160883 8.040256 
1 1 1   16   33   26 o   28.557   2.3144   8.6215   0.9295   8.3497   1.9507   8.8689   1.7756   28.029   3.4799   29.086   3.0524 -1.057198 4.628868 
1 1 1   16   33   27 o   13.643   4.0536   0.5669   1.4472   2.4515   2.3685  -2.3931   3.7202   15.113   5.7165   12.174   5.7488 2.939006 8.107227 
1 1 1   16   33   28 o   11.763   3.8742  -0.9522   1.4290  -0.2335   2.1719  -2.3347   4.1779   10.810   4.8461   12.716   6.0458 -1.906089 7.748345 
1 1 1   16   33   29 o   14.980   3.9939   2.0922   1.2614   3.4253   1.9354  -0.4024   3.6219   16.750   5.2203   13.209   6.0459 3.541139 7.987824 
1 1 1   16   33   30 o   13.719   4.2001   1.1558   1.4866   1.9261   2.3470  -0.1751   4.0550   13.795   5.5495   13.644   6.3061 0.1506605 8.400239 
1 1 1   16   33   31 o   14.192   3.7174   2.1569   1.0806   0.4792   2.2180   3.7509   2.1074   11.464   5.0347   16.920   5.4707 -5.456248 7.434860 
1 1 1   16   34    0 o   34.108   3.5409   11.841   1.6943   11.394   3.1242   12.371   3.7018   33.452   4.6697   34.764   5.3242 -1.311501 7.081891 
1 1 1   16   34    1 o  101.817   2.4419  104.531   3.5050  117.912   7.3390   92.298   6.7092  108.061   3.3958   95.574   3.5100 12.48647 4.883772 
1 1 1   16   34    2 o   15.117   4.4215   0.5673   1.5731   1.7265   2.8477  -0.8632   3.5144   15.967   6.2083   14.268   6.2973 1.698593 8.843028 
1 1 1   16   34    3 o   24.954   4.2244   6.6720   1.4722   6.7185   2.8754   6.6232   3.0167   25.063   5.8392   24.845   6.1062 0.2177391 8.448802 
1 1 1   16   34    4 o   95.351   1.7217   91.405   2.0730   91.395   3.2594   91.423   5.6955   95.474   1.7069   95.229   2.9904 0.2456818 3.443301 
1 1 1   16   34    5 o   52.716   1.1644   28.156   0.8494   20.736   1.6497   36.031   1.7510   45.466   1.8142   59.966   1.4600 -14.49968 2.328701 
1 1 1   16   34    6 o   17.606   2.1979   3.1671   0.5228   5.9935   1.2472   1.1274   0.9001   24.403   2.5555   10.810   3.5767 13.59309 4.395849 
1 1 1   16   34    7 o   75.073   1.2620   56.671   1.3286   54.829   2.8385   58.291   2.4975   73.904   1.9204   76.241   1.6379 -2.337624 2.524035 
1 1 1   16   34    8 o   10.725   2.5245   0.9644   0.4971   0.0676   1.0967   1.7080   0.9093   8.6766   3.6679   12.773   3.4699 -4.096631 5.049083 
1 1 1   16   34    9 o   48.415   1.3071   23.536   0.8900   23.464   1.8924   23.599   1.6804   48.334   1.9576   48.496   1.7325 -0.1619225 2.614131 
1 1 1   16   34   10 o   42.485   1.4161   18.113   0.8470   15.572   1.6220   20.890   1.7725   39.364   2.0603   45.605   1.9434 -6.240810 2.832181 
1 1 1   16   34   11 o   13.765   3.4081   1.5486   0.8803   0.2028   2.0459   2.5651   1.5452   11.860   5.0115   15.669   4.6201 -3.808878 6.816212 
1 1 1   16   34   12 o   11.096   3.4418  -0.4326   1.0376  -0.7711   1.9999  -0.0676   2.1565   10.431   4.6639   11.760   5.0627 -1.328533 6.883510 
1 1 1   16   34   13 o   76.470   1.4869   58.820   1.6042   59.858   3.3577   57.870   3.0720   77.098   2.1776   75.843   2.0252 1.255135 2.973778 
1 1 1   16   34   14 o   53.403   1.5778   28.680   1.1876   30.278   2.5283   27.264   2.2395   54.787   2.3073   52.018   2.1526 2.768887 3.155560 
1 1 1   16   34   15 o   62.403   1.4892   39.276   1.3132   41.248   2.6388   37.322   2.6143   63.973   2.0625   60.832   2.1487 3.140911 2.978397 
1 1 1   16   34   16 o   57.407   1.4620   33.155   1.1826   35.082   2.5252   31.457   2.2241   58.954   2.1417   55.860   1.9908 3.093460 2.924026 
1 1 1   16   34   17 o   36.568   2.1294   13.573   1.0955   15.437   2.3747   11.978   2.0337   38.873   3.0544   34.262   2.9678 4.611023 4.258748 
1 1 1   16   34   18 o   32.306   2.1081   10.702   0.9386   10.500   2.1412   10.860   1.6712   31.937   3.3522   32.675   2.5572 -0.7377987 4.216206 
1 1 1   16   34   19 o   27.124   2.6490   7.6676   0.9616   10.841   2.1658   5.1333   1.7295   32.420   3.3402   21.829   4.1123 10.59104 5.297901 
1 1 1   16   34   20 o   19.382   3.4661   4.2490   0.9748   5.3053   1.7725   2.9583   2.1658   22.140   4.1563   16.625   5.5481 5.514454 6.932256 
1 1 1   16   34   21 f   21.158   3.1600   4.6566   0.8841   2.9921   1.4346   7.3298   2.3040   16.483   4.3052   25.832   4.6270 -9.349216 6.320074 
1 1 1   16   34   22 o   28.334   2.8828   8.5284   1.1518   9.5017   2.3716   7.6093   2.2395   29.953   3.9589   26.715   4.1915 3.238106 5.765519 
1 1 1   16   34   23 o   10.162   3.1827  -0.5333   0.8718  -1.4991   1.4592   0.9001   2.1658   7.6464   3.6078   12.678   5.2444 -5.031637 6.365498 
1 1 1   16   34   24 o   44.928   2.0923   20.748   1.3084   26.938   2.9614   15.848   2.3439   50.881   2.9101   38.976   3.0069 11.90551 4.184541 
1 1 1   16   34   25 o   36.628   2.1475   14.072   1.1035   16.242   2.2303   11.947   2.1842   39.542   2.8201   33.713   3.2394 5.828754 4.294944 
1 1 1   16   34   26 o   13.207   4.1558   0.3260   1.4537   0.5652   2.2917  -0.0891   3.9752   12.181   5.2308   14.233   6.4591 -2.052336 8.311513 
1 1 1   16   34   27 o   11.089   3.7451  -2.2394   1.5039  -2.3378   2.4484  -2.0828   3.8984   9.6099   4.5884   12.568   5.9201 -2.957863 7.490113 
1 1 1   16   34   28 o   12.567   3.8134   0.8215   1.2187   0.5192   2.4607   1.1182   2.4146   12.228   5.3369   12.906   5.4484 -0.6782732 7.626760 
1 1 1   16   34   29 o   11.876   3.8384  -0.2237   1.2999   0.4669   1.8985  -1.7234   4.1226   10.989   4.7407   12.762   6.0383 -1.773588 7.676897 
1 1 1   16   34   30 o   12.531   3.8920   0.4552   1.3575  -0.9585   2.6173   1.9784   2.8201   10.828   5.0282   14.234   5.9421 -3.406178 7.784086 
1 1 1   16   35    0 o   41.379   2.7039   17.511   1.5424   18.690   2.8017   16.067   3.4314   43.019   3.2563   39.739   4.3175 3.280869 5.407786 
1 1 1   16   35    1 o   31.581   3.3103   10.650   1.3730   7.3636   2.8201   13.769   2.6757   26.285   5.5381   36.877   3.6279 -10.59260 6.620548 
1 1 1   16   35    2 o   27.170   4.3068   7.9422   1.6166   8.7429   3.2225   7.1363   3.2440   28.619   5.8322   25.721   6.3386 2.897991 8.613531 
1 1 1   16   35    3 o   73.560   2.7204   54.806   2.8212   61.753   5.9105   48.461   5.3975   78.029   3.7874   69.092   3.9060 8.937111 5.440734 
1 1 1   16   35    4 o   44.383   3.0355   19.985   1.8766   19.197   3.3731   20.973   4.2301   43.478   3.8791   45.289   4.6702 -1.810780 6.071074 
1 1 1   16   35    5 o   51.450   1.0865   26.742   0.7817   23.452   1.6189   29.814   1.5114   48.354   1.6741   54.545   1.3855 -6.191696 2.173021 
1 1 1   16   35    6 o   68.103   1.2110   46.603   1.1432   45.917   2.5713   47.152   2.0582   67.625   1.9011   68.581   1.5006 -0.9557495 2.421998 
1 1 1   16   35    7 o   12.474   2.6754   1.5458   0.5448   0.7680   1.2319   2.1627   0.9769   10.622   4.0929   14.325   3.4465 -3.702753 5.350732 
1 1 1   16   35    8 o   23.132   2.2684   5.5896   0.7017   4.4636   1.4776   6.6079   1.3363   20.658   3.7113   25.605   2.6094 -4.947180 4.536806 
1 1 1   16   35    9 o   71.406   1.4568   50.888   1.4204   53.656   3.4068   48.909   2.4361   73.006   2.3333   69.805   1.7449 3.201469 2.913568 
1 1 1   16   35   10 o   47.967   1.4949   23.245   0.9762   22.515   2.2948   23.786   1.6988   47.263   2.4277   48.672   1.7452 -1.409096 2.989865 
1 1 1   16   35   11 o   11.941   3.5895   0.1288   1.0080   0.7741   1.5667  -1.0353   2.8262   11.517   4.5705   12.366   5.5361 -0.8482866 7.178953 
1 1 1   16   35   12 o   27.731   1.9410   7.7768   0.7606   7.8367   1.5606   7.7199   1.4838   27.828   2.8040   27.634   2.6847 0.1944408 3.882003 
1 1 1   16   35   13 o   21.250   2.6289   4.6947   0.7725   4.4728   1.5606   4.9121   1.5299   20.562   3.9352   21.938   3.4868 -1.376144 5.257717 
1 1 1   16   35   14 o   29.463   2.0413   8.7802   0.8474   9.8304   1.8125   7.8582   1.5913   31.106   2.9134   27.819   2.8600 3.286936 4.082582 
1 1 1   16   35   15 o   15.068   3.4530   2.2781   0.8738   1.3701   1.9661   3.0044   1.5729   13.440   5.1724   16.696   4.5761 -3.255180 6.906096 
1 1 1   16   35   16 o   17.121   3.5113   3.1763   0.9000   3.0290   1.8586   3.3147   1.7449   16.785   5.0927   17.456   4.8353 -0.6706905 7.022540 
1 1 1   16   35   17 o   19.292   3.3879   4.0725   0.9767   6.1716   2.0152   2.0982   1.8954   23.921   4.3750   14.664   5.1741 9.257094 6.775884 
1 1 1   16   35   18 o   26.867   2.5202   7.4914   0.9537   7.1270   1.9692   7.8336   1.8493   26.180   3.7608   27.555   3.3558 -1.374872 5.040307 
1 1 1   16   35   19 o   21.506   3.4275   5.1286   1.0194   5.8030   2.0828   4.4820   1.9968   22.970   4.6959   20.043   4.9938 2.927658 6.854932 
1 1 1   16   35   20 o   20.783   3.6162   4.8166   1.0477   4.1103   1.8985   5.6863   2.3378   19.151   4.9287   22.415   5.2931 -3.263298 7.232487 
1 1 1   16   35   21 o   38.515   1.9627   15.270   1.0538   15.409   1.9292   15.102   2.3224   38.814   2.4852   38.215   3.0386 0.5992661 3.925500 
1 1 1   16   35   22 o   19.917   3.6519   4.5587   1.0450   5.4374   2.1565   3.7325   2.0275   21.810   5.0410   18.024   5.2852 3.785828 7.303765 
1 1 1   16   35   23 o   50.438   1.7133   26.150   1.2208   26.815   2.4054   25.464   2.4791   51.129   2.3523   49.748   2.4917 1.381500 3.426603 
1 1 1   16   35   24 o   21.832   3.9743   5.6689   1.2338   5.7907   2.5098   5.5511   2.4269   22.042   5.6636   21.623   5.5771 0.4189949 7.948592 
1 1 1   16   35   25 o   14.667   3.9286   1.7004   1.2254  -0.4332   2.3286   4.0704   2.5866   11.108   4.9973   18.226   6.0633 -7.118181 7.857254 
1 1 1   16   35   26 o   17.759   4.0436   3.8278   1.1950   2.6081   2.4023   5.0350   2.3777   15.371   5.7712   20.147   5.6653 -4.775660 8.087208 
1 1 1   16   35   27 o   18.503   4.1845   4.4280   1.2777   5.4927   2.4637   3.2809   2.6542   20.673   5.7519   16.332   6.0792 4.340740 8.369087 
1 1 1   16   35   28 o   15.759   4.4589   2.5577   1.5483   3.4867   2.4392   0.9431   4.2394   16.649   5.8701   14.870   6.7133 1.778838 8.917771 
1 1 1   16   35   29 o   15.658   3.8510   2.5313   1.1283   0.2089   1.9476   5.7293   2.6819   10.723   4.7136   20.592   6.0913 -9.868972 7.702099 
1 1 1   16   35   30 o   12.370   4.0763   0.2231   1.3544  -0.0031   1.8924   0.7926   4.7647   10.193   4.5477   14.547   6.7663 -4.353492 8.152552 
1 1 1   16   36    0 o   34.470   4.2609   13.278   1.9403   20.607   3.9414   6.1716   3.8216   44.933   4.3858   24.007   7.3065 20.92585 8.521733 
1 1 1   16   36    1 o   35.174   3.6911   13.113   1.7422   15.406   3.3362   10.608   3.6465   38.862   4.2923   31.486   6.0060 7.375586 7.382154 
1 1 1   16   36    2 o   26.517   3.8696   7.3656   1.3757   8.9856   3.2471   6.1747   2.3869   28.969   5.8092   24.064   5.1134 4.905294 7.739117 
1 1 1   16   36    3 o   18.116   4.5717   2.4057   1.6365   5.1732   3.2440  -0.4116   3.3024   22.063   6.7351   14.170   6.1837 7.893106 9.143302 
1 1 1   16   36    4 o   94.929   2.6340   91.373   3.5235   95.048   7.4895   88.108   6.6539   96.668   3.8738   93.190   3.5701 3.477562 5.268026 
1 1 1   16   36    5 o   37.073   2.5443   14.682   0.7288   15.197   0.9216   12.733   3.4836   38.952   1.1830   35.194   4.9492 3.758125 5.088585 
1 1 1   16   36    6 o   22.508   1.7884   4.9921   0.5490   5.8522   1.3578   4.4083   0.9216   24.080   2.8194   20.937   2.2009 3.142977 3.576724 
1 1 1   16   36    7 o   20.465   2.2265   4.5175   0.5848   3.0812   1.2780   5.7293   1.0783   17.069   3.8371   23.861   2.2595 -6.791813 4.452904 
1 1 1   16   36    8 o   48.411   1.3420   23.545   0.9133   23.602   1.9507   23.495   1.7172   48.451   2.0131   48.370   1.7751 0.8157349E-01 2.683936 
1 1 1   16   36    9 o   41.001   1.4793   16.738   0.8448   18.708   1.9354   15.213   1.4991   43.100   2.2452   38.902   1.9268 4.198826 2.958631 
1 1 1   16   36   10 o   21.712   2.6134   4.8827   0.7756   6.1809   1.6558   3.7386   1.4592   24.656   3.3578   18.767   4.0056 5.889444 5.226779 
1 1 1   16   36   11 f   31.757   1.8745   10.223   0.8208   10.005   1.8708   10.393   1.4623   31.410   2.9781   32.105   2.2773 -0.6949902 3.749058 
1 1 1   16   36   12 o   20.234   2.4666   4.2385   0.6872   4.9643   1.4469   3.5819   1.3087   22.070   3.2780   18.397   3.6868 3.673031 4.933270 
1 1 1   16   36   13 o   46.028   1.6627   21.515   1.0745   19.363   2.2057   23.559   2.0951   43.736   2.5216   48.320   2.1680 -4.583344 3.325421 
1 1 1   16   36   14 o   12.440   3.4685   0.7184   0.9627  -0.6298   2.0859   1.8739   1.7879   10.753   4.7866   14.126   5.0211 -3.373064 6.937073 
1 1 1   16   36   15 o   33.222   2.0538   11.237   0.9611   11.624   2.0459   10.893   1.8125   33.732   3.0326   32.711   2.7704 1.020775 4.107551 
1 1 1   16   36   16 o   22.593   3.0417   5.4583   0.9291   6.4297   2.0644   4.6633   1.6896   24.412   4.3878   20.773   4.2136 3.638779 6.083384 
1 1 1   16   36   17 o   13.113   3.5858   1.0673   1.0009  -0.4178   2.4299   2.1074   1.7019   11.804   5.2195   14.422   4.9182 -2.618065 7.171638 
1 1 1   16   36   18 o   12.211   3.4867   0.7781   0.9415   1.5790   2.0122   0.0737   1.7695   13.736   5.2475   10.686   4.5927 3.050857 6.973443 
1 1 1   16   36   19 o   38.369   1.9964   15.084   1.0737   18.318   2.2825   12.211   2.0275   42.289   2.6987   34.450   2.9427 7.838787 3.992809 
1 1 1   16   36   20 o   12.750   3.3819   0.7956   0.8828  -0.8755   1.4961   3.2010   2.1535   8.5096   3.8911   16.991   5.5324 -8.480962 6.763699 
1 1 1   16   36   21 o   15.662   4.0661   2.0637   1.2592   3.4130   1.8893  -0.6328   3.7755   17.324   5.1088   14.000   6.3272 3.323769 8.132289 
1 1 1   16   36   22 o   13.401   3.7482   0.4361   1.2422   3.1242   2.3163  -2.6726   2.6788   16.675   5.7355   10.127   4.8269 6.548059 7.496303 
1 1 1   16   36   23 o   13.270   3.7804   1.1185   1.1340  -0.0614   2.3409   2.2272   2.1995   11.694   5.1533   14.846   5.5325 -3.151603 7.560753 
1 1 1   16   36   24 o   17.629   3.8155   3.5393   1.1527   5.6310   2.2917   1.4223   2.3194   21.750   5.3078   13.509   5.4827 8.241036 7.630975 
1 1 1   16   36   25 o   23.223   3.5480   6.5629   1.2587   2.4023   2.5006   10.780   2.5344   15.120   5.8302   31.327   4.0451 -16.20681 7.096090 
1 1 1   16   36   26 o   29.119   2.8245   9.3524   1.1028   13.108   2.5068   6.4020   1.9692   34.673   3.6148   23.565   4.3409 11.10871 5.648931 
1 1 1   16   36   27 o   25.721   3.1596   7.4310   1.1071   9.3204   2.6204   6.0488   1.9169   28.540   4.5908   22.903   4.3423 5.636765 6.319126 
1 1 1   16   36   28 o   19.298   4.2705   5.0012   1.2929   5.0227   2.4238   4.9766   2.7709   19.535   5.7936   19.060   6.2756 0.4750595 8.541029 
1 1 1   16   36   29 o   12.277   3.9689   0.3701   1.2079  -0.3164   1.7265   1.9692   4.0212   9.4786   4.2815   15.075   6.6842 -5.596814 7.937863 
1 1 1   16   37    0 o   66.105   2.6070   43.731   2.4049   54.104   5.4804   35.620   4.2854   72.969   3.7553   59.241   3.6170 13.72854 5.213902 
1 1 1   16   37    1 o   25.011   4.0534   6.8294   1.3924   8.0609   2.3562   5.0504   3.4038   28.110   4.1910   21.913   6.9395 6.197468 8.106886 
1 1 1   16   37    2 o   60.940   2.6290   37.734   2.2647   36.117   4.4943   39.377   4.5650   59.611   3.7697   62.270   3.6655 -2.659100 5.258029 
1 1 1   16   37    3 o   76.970   2.6313   60.250   2.8561   59.253   5.9320   61.176   5.5081   76.299   3.8874   77.641   3.5472 -1.342133 5.262502 
1 1 1   16   37    4 o   24.035   4.3771   6.0072   1.5707   9.9502   3.5697   2.9092   2.8047   30.380   6.0898   17.691   6.2888 12.68897 8.754149 
1 1 1   16   37    5 o   18.867   4.6486   3.4481   1.5263   3.2348   3.1427   3.6495   2.9676   18.609   6.6527   19.124   6.4944 -0.5146027 9.297116 
1 1 1   16   37    6 o   35.591   2.3245   11.528   0.7894   10.254   1.0260   15.778   3.4222   31.966   1.6049   39.216   4.3632 -7.249884 4.649042 
1 1 1   16   37    7 o   28.094   1.5478   8.0320   0.6004   7.2008   1.3179   8.7275   1.1028   26.719   2.4662   29.469   1.8712 -2.750093 3.095694 
1 1 1   16   37    8 o   22.301   2.1246   5.2306   0.6272   3.7755   1.2810   6.6263   1.2288   18.969   3.5087   25.633   2.3969 -6.663876 4.249211 
1 1 1   16   37    9 o   19.837   2.7637   4.0318   0.7544   5.7661   1.7326   2.6941   1.3363   23.767   3.6450   15.907   4.1552 7.859900 5.527313 
1 1 1   16   37   10 o   30.182   1.8562   9.0079   0.7732   11.053   1.8586   7.5510   1.3240   33.022   2.8141   27.342   2.4213 5.680588 3.712365 
1 1 1   16   37   11 o   31.645   1.7341   10.052   0.7692   12.248   1.6835   8.2053   1.4162   34.808   2.4182   28.481   2.4862 6.326744 3.468239 
1 1 1   16   37   12 o   11.306   3.5904  -1.1115   1.1793  -2.1443   2.0828   0.2365   2.7187   9.2207   4.3388   13.390   5.7219 -4.169588 7.180835 
1 1 1   16   37   13 o   28.247   2.5351   8.3309   0.9821   7.1915   2.1565   9.2836   1.8033   26.326   4.0958   30.168   2.9887 -3.841860 5.070250 
1 1 1   16   37   14 o   39.364   1.8684   15.940   0.9886   14.693   2.3470   16.847   1.7080   37.898   3.0965   40.831   2.0916 -2.933029 3.736715 
1 1 1   16   37   15 o   32.365   2.0581   10.694   0.9402   11.517   1.9753   9.9471   1.7940   33.541   2.9446   31.188   2.8762 2.352989 4.116165 
1 1 1   16   37   16 o   38.891   1.8872   15.434   1.0376   14.964   2.0767   15.904   2.0736   38.286   2.7120   39.496   2.6251 -1.209702 3.774397 
1 1 1   16   37   17 o   27.299   2.9661   8.0150   1.1005   6.5864   2.2180   9.4218   2.1842   24.508   4.6923   30.091   3.6293 -5.582706 5.932132 
1 1 1   16   37   18 o   20.546   3.3420   4.6832   1.0091   6.7185   2.0275   2.6665   2.0091   25.248   4.0152   15.843   5.3437 9.404752 6.684080 
1 1 1   16   37   19 o   22.292   2.9488   5.3146   0.8712   5.7139   2.1289   5.0381   1.4746   22.584   4.8529   22.000   3.3513 0.5836544 5.897576 
1 1 1   16   37   20 o   17.006   3.9032   3.2155   1.0920   4.1257   2.2487   2.3562   2.1228   18.865   5.5769   15.147   5.4624 3.718282 7.806388 
1 1 1   16   37   21 o   17.796   3.6933   3.2846   1.2326   5.7108   1.9323  -0.9892   3.4038   22.618   4.4296   12.974   5.9111 9.644005 7.386677 
1 1 1   16   37   22 o   12.476   3.9846  -0.3489   1.3785  -0.4669   2.2118  -0.1536   3.6587   10.920   4.8929   14.032   6.2902 -3.112889 7.969109 
1 1 1   16   37   23 o   15.226   4.1097   1.8233   1.3820   3.7755   2.4146  -0.7895   3.2317   17.793   5.8582   12.658   5.7654 5.135317 8.219358 
1 1 1   16   37   24 o   12.297   3.7472   0.1897   1.1769   1.4039   1.7295  -2.3962   3.6833   12.477   4.8409   12.116   5.7212 0.3608351 7.494433 
1 1 1   16   37   25 o   14.434   3.9587   1.8359   1.2372   3.5942   2.4914   0.1014   2.4576   17.050   5.9402   11.818   5.2345 5.231819 7.917470 
1 1 1   16   37   26 o   23.456   3.4289   6.6171   1.0961   7.6401   1.9907   5.3637   2.4392   26.376   3.7736   20.536   5.7262 5.840101 6.857841 
1 1 1   16   37   27 o   13.857   3.9990   1.7540   1.2691   0.7803   2.5835   2.6941   2.4945   12.579   5.4797   15.135   5.8258 -2.556227 7.997912 
1 1 1   16   37   28 f   25.005   3.8081   7.8844   1.3091   9.3082   2.7587   6.5987   2.4914   27.383   5.2246   22.627   5.5418 4.755453 7.616261 
1 1 1   16   38    0 o   27.368   4.5590   8.2006   1.8087   10.620   3.3976   5.4467   3.8676   32.009   5.3074   22.728   7.4142 9.280708 9.118045 
1 1 1   16   38    1 o   63.044   2.8590   41.405   2.4586   47.324   4.5220   34.351   5.3883   68.300   3.3104   57.787   4.6622 10.51360 5.717929 
1 1 1   16   38    2 o   31.107   3.8168   10.059   1.5406   9.4280   2.5344   11.038   3.9291   30.350   4.1753   31.865   6.3905 -1.514536 7.633599 
1 1 1   16   38    3 o   18.268   4.8582   2.6757   1.7396   3.7386   3.1396   1.3548   3.9014   19.397   6.6769   17.140   7.0589 2.257193 9.716414 
1 1 1   16   38    4 o   40.253   3.0898   16.726   1.7053   17.289   3.0259   15.999   3.9076   41.189   3.6732   39.317   4.9693 1.871490 6.179541 
1 1 1   16   38    5 o   20.788   4.8134   3.1006   1.8675  -1.2872   3.2287   9.1208   4.4298   13.071   5.8822   28.504   7.6208 -15.43353 9.626866 
1 1 1   16   38    6 o   37.594   2.7079   11.073   0.7658   9.1085   0.9155   21.129   4.6848   30.128   1.5193   45.060   5.1984 -14.93196 5.415865 
1 1 1   16   38    7 o   36.213   2.8289   12.618   0.9359   11.867   1.2134   15.151   4.0919   34.364   1.7656   38.062   5.3753 -3.698387 5.657809 
1 1 1   16   38    8 o   13.673   2.9822   1.8944   0.6145   2.2487   1.4930   1.6466   1.0445   14.730   4.5840   12.616   3.8158 2.113490 5.964324 
1 1 1   16   38    9 o   31.624   1.7393   10.265   0.7578   8.7275   1.6343   11.594   1.4131   29.333   2.7857   33.914   2.0834 -4.580774 3.478617 
1 1 1   16   38   10 o   27.878   1.9683   7.8919   0.7756   7.7015   1.5636   8.0794   1.5391   27.536   2.8393   28.220   2.7269 -0.6843662 3.936686 
1 1 1   16   38   11 o   15.495   3.3599   2.3363   0.8550   4.0581   1.9046   0.9339   1.5514   19.285   4.9211   11.704   4.5758 7.581045 6.719747 
1 1 1   16   38   12 o   33.801   2.0700   11.472   0.9296   18.622   2.2118   6.2884   1.6036   42.825   2.5824   24.778   3.2359 18.04631 4.140037 
1 1 1   16   38   13 o   22.089   2.9975   5.2203   0.9115   5.8429   1.7695   4.5588   1.8801   23.761   3.7235   20.418   4.6986 3.343437 5.995081 
1 1 1   16   38   14 o   37.379   1.7552   14.308   0.9074   15.084   1.6527   13.363   2.0122   38.591   2.1413   36.167   2.7817 2.424080 3.510461 
1 1 1   16   38   15 o   12.204   3.4901   0.0648   1.0505   1.8739   1.6374  -3.1734   2.9307   13.796   4.8148   10.612   5.0539 3.184298 6.980251 
1 1 1   16   38   16 o   16.651   3.4783   3.0495   0.8800   3.3577   1.6497   2.6972   1.8862   17.431   4.6462   15.871   5.1777 1.560069 6.956692 
1 1 1   16   38   17 o   17.731   3.3271   3.4824   0.8656   2.4914   1.6835   4.5312   1.7818   15.217   4.8866   20.246   4.5165 -5.029043 6.654103 
1 1 1   16   38   18 o   30.237   2.7839   9.6483   1.1821   11.443   2.4883   8.0241   2.2518   32.979   3.7726   27.495   4.0949 5.484095 5.567843 
1 1 1   16   38   19 o   29.798   2.5541   9.3114   1.0664   11.385   2.3009   7.5203   1.9876   32.924   3.4943   26.671   3.7261 6.252596 5.108196 
1 1 1   16   38   20 o   17.313   4.0652   3.4321   1.1622   3.5267   2.2733   3.3331   2.3777   17.495   5.6842   17.132   5.8133 0.3633518 8.130462 
1 1 1   16   38   21 o   11.927   3.4264   0.8595   0.9012   1.5913   2.0091   0.2642   1.6343   13.434   5.2164   10.421   4.4441 3.013417 6.852808 
1 1 1   16   38   22 o   19.440   3.9599   4.1688   1.4702   7.3390   2.3931  -0.8817   3.8123   25.281   4.9081   13.599   6.2155 11.68170 7.919739 
1 1 1   16   38   23 o   13.065   3.8479   0.9857   1.2116  -0.0492   2.5405   1.9292   2.3163   11.928   5.2977   14.203   5.5821 -2.275306 7.695833 
1 1 1   16   38   24 o   10.484   3.2173  -0.1302   0.9028  -1.2810   1.6374   1.2841   2.0122   8.3234   3.9012   12.645   5.1171 -4.321498 6.434547 
1 1 1   16   38   25 o   19.040   4.2077   4.6893   1.2743   3.7079   2.4699   5.7354   2.6327   17.109   5.9190   20.971   5.9821 -3.862020 8.415449 
1 1 1   16   38   26 o   24.019   3.6535   7.0761   1.1829   6.9827   2.0920   7.1977   2.7218   24.428   4.4466   23.611   5.7983 0.8165569 7.307035 
1 1 1   16   38   27 o   14.350   3.9886   2.0726   1.2034   0.7127   2.1750   3.7571   2.6941   11.805   5.0832   16.895   6.1478 -5.090263 7.977128 
1 1 1   16   39    0 o   28.058   3.5668   8.2924   1.3785   8.4081   2.6327   8.1654   2.8938   28.557   4.6095   27.558   5.4442 0.9993515 7.133513 
1 1 1   16   39    1 o   26.057   4.6649   7.3106   1.7866   4.0581   3.2594   11.256   3.9537   19.994   6.8063   32.120   6.3812 -12.12577 9.329812 
1 1 1   16   39    2 o   32.302   4.2229   11.515   1.8227   14.140   3.3976   8.4756   3.9322   37.025   4.5883   27.578   7.0908 9.446795 8.445786 
1 1 1   16   39    3 o   49.000   2.8522   24.557   1.8475   24.364   3.0505   24.852   4.6848   48.998   3.1129   49.002   4.7802 -0.4360199E-02 5.704440 
1 1 1   16   39    4 o   60.436   2.7186   37.711   2.2562   40.034   4.0581   34.803   5.0811   62.754   3.2334   58.118   4.3713 4.635422 5.437205 
1 1 1   16   39    5 o   23.060   5.1606   5.7802   1.8629   5.2746   3.3700   6.4051   4.1656   22.024   6.8936   24.096   7.6816 -2.072197 10.32130 
1 1 1   16   39    6 o   20.517   4.9580   4.3252   1.6956   3.8308   2.9706   4.9828   3.9506   19.256   6.4978   21.778   7.4904 -2.521833 9.916052 
1 1 1   16   39    7 o   48.014   2.0189   23.483   1.0353   23.596   1.4592   23.206   3.5635   48.473   1.5052   47.554   3.7468 0.9196091 4.037847 
1 1 1   16   39    8 o   31.894   3.3782   10.518   0.9141   10.294   1.1858   11.271   3.9905   31.977   1.8541   31.810   6.4971 0.1673222 6.756492 
1 1 1   16   39    9 o   31.718   1.8219   10.281   0.7530   9.8519   1.9292   10.555   1.2349   31.072   3.1044   32.364   1.9079 -1.292387 3.643810 
1 1 1   16   39   10 o   20.060   2.9459   4.2755   0.7944   4.7800   1.8401   3.8922   1.3978   21.008   4.5095   19.112   3.7916 1.896307 5.891710 
1 1 1   16   39   11 o   17.563   2.9121   3.1815   0.7945   5.5880   1.7142   1.1028   1.4807   23.261   3.6846   11.864   4.5104 11.39705 5.824112 
1 1 1   16   39   12 o   12.667   3.8260   0.5232   0.9859   0.2765   1.4100   1.0967   3.2778   10.014   4.1923   15.319   6.4014 -5.305624 7.651995 
1 1 1   16   39   13 o   42.289   1.6490   18.050   0.9757   19.446   2.1750   16.914   1.7695   43.718   2.4875   40.859   2.1654 2.859928 3.297927 
1 1 1   16   39   14 o   15.115   3.9206   1.8153   1.1414   2.9368   1.7326  -0.3502   3.3454   16.405   4.9051   13.826   6.1176 2.579714 7.841238 
1 1 1   16   39   15 o   30.798   2.2850   9.8048   0.9946   9.3788   1.9845   10.233   1.9937   30.107   3.2957   31.489   3.1658 -1.381725 4.569901 
1 1 1   16   39   16 o   15.173   3.6451   2.4153   0.9346   2.3900   1.9261   2.4392   1.8155   15.167   5.2289   15.179   5.0798 -0.1131630E-01 7.290121 
1 1 1   16   39   17 o   23.003   3.0950   5.6535   0.9765   4.4175   1.7295   7.2561   2.2426   19.950   4.4493   26.056   4.3034 -6.106222 6.189973 
1 1 1   16   39   18 o   13.715   3.7723   0.6820   1.1749   2.6235   1.6835  -3.8031   3.8891   15.400   4.8807   12.030   5.7534 3.369901 7.544675 
1 1 1   16   39   19 o   12.269   3.9097  -0.5136   1.3683   0.0768   2.2118  -1.4715   3.5881   11.611   5.0639   12.926   5.9582 -1.315170 7.819404 
1 1 1   16   39   20 o   13.710   4.0578   0.9239   1.3570   2.0214   2.6235  -0.2519   2.8109   14.972   5.9229   12.447   5.5481 2.524849 8.115541 
1 1 1   16   39   21 o   12.181   3.4459   0.8849   0.9503  -0.2734   2.0736   1.8647   1.7541   10.775   4.7859   13.586   4.9590 -2.811049 6.891728 
1 1 1   16   39   22 o   10.692   3.3806  -0.3011   1.0413  -0.6083   1.9876   0.0369   2.1873   10.076   4.5702   11.309   4.9826 -1.232954 6.761114 
1 1 1   16   39   23 o   14.247   3.8141   2.0444   1.0313   3.0597   2.4484   1.3056   1.7818   16.160   5.8626   12.334   4.8805 3.825972 7.628222 
1 1 1   16   39   24 o   36.913   2.4014   14.798   1.2373   15.299   2.3040   14.217   2.6726   37.869   3.0420   35.956   3.7165 1.913063 4.802759 
1 1 1   16   39   25 o   38.011   2.6442   15.968   1.4100   17.446   2.7525   14.417   2.8907   40.096   3.4324   35.926   4.0232 4.169785 5.288421 
1 1 1   16   39   26 o   31.434   3.0190   11.564   1.2129   12.829   2.1197   9.8734   2.8355   34.549   3.0676   28.318   5.2007 6.230890 6.038042 
1 1 1   16   39   27 o   36.052   2.7925   14.770   1.4221   15.277   2.9491   14.297   2.7464   36.555   4.0338   35.549   3.8628 1.006638 5.585040 
1 1 1   16   40    0 o   64.934   2.7255   43.291   2.4967   45.435   4.9060   41.070   5.0842   66.644   3.6807   63.225   4.0207 3.419426 5.451038 
1 1 1   16   40    1 o   29.863   4.5071   9.9103   1.7475   10.666   2.8385   8.6999   4.5466   32.121   4.4184   27.605   7.8571 4.516352 9.014272 
1 1 1   16   40    2 o   22.451   4.4631   5.4881   1.6079   2.5436   3.4591   8.0456   3.0044   17.771   6.8562   27.132   5.7159 -9.361019 8.926263 
1 1 1   16   40    3 o   53.596   2.7033   29.460   2.0469   31.399   4.2301   27.642   3.9659   55.302   3.8246   51.889   3.8216 3.412918 5.406627 
1 1 1   16   40    4 o   19.863   4.1344   4.2230   1.2213   3.4929   2.1596   5.1732   2.8109   18.066   5.4914   21.660   6.1821 -3.593609 8.268836 
1 1 1   16   40    5 o   31.564   4.4460   11.061   1.9269   13.068   3.6895   8.8658   4.0335   35.229   5.2363   27.898   7.1866 7.331459 8.891956 
1 1 1   16   40    6 o   42.191   3.6392   18.688   2.1642   16.936   4.0735   20.675   4.6172   40.118   5.0769   44.264   5.2155 -4.146564 7.278475 
1 1 1   16   40    7 o   14.953   3.5826   1.7522   0.7509   2.5958   0.9155  -2.0982   4.1779   15.707   3.0220   14.199   6.4967 1.508235 7.165121 
1 1 1   16   40    8 o   41.025   3.1867   17.459   1.1529   17.335   1.5022   17.867   4.9582   41.480   1.8108   40.569   6.1108 0.9107208 6.373400 
1 1 1   16   40    9 o   24.957   3.5021   6.0045   0.9736   4.8353   1.3578   8.9672   3.4406   21.737   3.1233   28.177   6.2693 -6.440340 7.004218 
1 1 1   16   40   10 o   40.486   1.5453   16.417   0.8732   18.626   1.9876   14.687   1.5575   42.856   2.3189   38.116   2.0431 4.740337 3.090568 
1 1 1   16   40   11 o   28.511   2.0051   8.3270   0.8013   8.1009   1.7172   8.5248   1.5022   28.097   3.0559   28.926   2.5967 -0.8284168 4.010154 
1 1 1   16   40   12 o   11.247   3.2718   0.4538   0.8184  -0.6666   2.3163   1.0660   1.2657   11.232   5.0206   11.262   4.1968 -0.2997494E-01 6.543646 
1 1 1   16   40   13 o   27.215   2.6090   7.6457   0.9923   8.5524   2.2395   6.9243   1.7818   28.582   3.9177   25.849   3.4465 2.732790 5.217923 
1 1 1   16   40   14 o   42.338   1.8963   18.309   1.1303   19.059   2.4177   17.652   2.1228   43.104   2.8044   41.572   2.5531 1.532047 3.792499 
1 1 1   16   40   15 o   20.965   3.3819   4.8850   0.9791   4.2547   1.8309   5.6095   2.1043   19.514   4.7332   22.416   4.8317 -2.902225 6.763724 
1 1 1   16   40   16 o   29.036   2.7054   8.9394   1.0996   10.512   2.2303   7.4097   2.1688   31.685   3.5194   26.387   4.1097 5.298662 5.410752 
1 1 1   16   40   17 o   26.001   3.0314   7.4568   1.0667   5.8675   2.1473   9.0255   2.1197   22.758   4.8604   29.245   3.6240 -6.486650 6.062732 
1 1 1   16   40   18 o   30.763   2.4829   10.051   1.0620   12.478   2.1873   7.7599   2.0644   34.550   3.1654   26.977   3.8262 7.573055 4.965823 
1 1 1   16   40   19 o   16.292   4.1788   2.6604   1.2557   3.4775   1.8954   1.0568   3.7202   17.340   5.1183   15.244   6.6070 2.095683 8.357608 
1 1 1   16   40   20 f   27.639   3.3188   8.8136   1.2162   6.1440   2.5068   11.330   2.3624   22.681   5.5613   32.597   3.6236 -9.916611 6.637632 
1 1 1   16   40   21 o   14.042   4.0725   1.3151   1.3511   2.5037   2.3562  -0.2826   3.1672   15.234   5.7164   12.851   5.8021 2.383410 8.145020 
1 1 1   16   40   22 o   18.947   3.7308   4.3639   1.0713   5.6125   2.1320   3.1027   2.1535   21.721   5.0068   16.172   5.5324 5.548843 7.461590 
1 1 1   16   40   23 o   20.666   3.9835   5.5137   1.2822   7.5448   2.4699   3.3208   2.6665   24.927   5.1299   16.404   6.0958 8.523602 7.967087 
1 1 1   16   40   24 o   12.059   3.7932  -0.0618   1.3217  -1.2841   2.5559   1.2472   2.7371   10.598   4.9397   13.519   5.7579 -2.920918 7.586475 
1 1 1   16   40   25 o   25.213   3.2985   7.3280   1.1268   10.973   2.6972   4.7124   1.9354   30.877   4.3676   19.549   4.9442 11.32878 6.597042 
1 1 1   16   40   26 o   12.534   4.0173   0.3503   1.3782   0.7619   2.0214  -0.5315   4.3315   11.535   4.9316   13.532   6.3430 -1.996985 8.034521 
1 1 1   16   41    0 o   65.924   2.8677   45.396   2.6112   50.479   4.8691   39.518   5.6310   70.229   3.4666   61.619   4.5692 8.609615 5.735379 
1 1 1   16   41    1 f   30.586   4.7518   10.847   2.0898   15.160   3.9014   5.8706   4.5005   37.955   5.1396   23.217   7.9939 14.73791 9.503518 
1 1 1   16   41    2 o   24.447   4.7812   5.9808   1.5318   3.6956   2.2702   10.721   4.7094   18.505   5.6314   30.389   7.7285 -11.88401 9.562493 
1 1 1   16   41    3 o   49.157   3.3726   25.345   2.3408   26.690   4.6510   23.983   4.7124   50.549   4.6005   47.765   4.9329 2.783634 6.745282 
1 1 1   16   41    4 o   52.647   3.2231   29.023   2.3852   29.771   4.5373   28.195   5.0289   53.518   4.2391   51.776   4.8563 1.741592 6.446223 
1 1 1   16   41    5 o   53.732   3.3796   31.122   2.4532   36.747   4.5343   24.490   5.3453   59.647   3.8009   47.817   5.5892 11.82984 6.759181 
1 1 1   16   41    6 o   38.491   4.7827   17.376   2.3875   22.137   4.3745   11.655   5.2562   45.844   4.7711   31.139   8.2905 14.70512 9.565315 
1 1 1   16   41    7 o   19.744   3.4417   4.5820   0.8794   5.8030   1.2134   1.3670   3.1949   23.901   2.5385   15.586   6.3982 8.314806 6.883334 
1 1 1   16   41    8 f   36.406   3.6438   14.382   1.0660   14.438   1.3732   14.186   4.7647   37.833   1.8148   34.979   7.0580 2.853214 7.287613 
1 1 1   16   41    9 o   37.071   3.7198   16.177   1.2048   17.535   1.6404   12.420   4.5373   41.649   1.9693   32.493   7.1742 9.156773 7.439564 
1 1 1   16   41   10 o   25.180   2.0938   6.4025   0.7062   7.0195   1.7879   5.9996   1.1674   26.064   3.4299   24.296   2.4023 1.767361 4.187511 
1 1 1   16   41   11 o   15.755   3.1442   2.4770   0.8034   4.6172   1.7971   0.7465   1.4531   20.514   4.5028   10.997   4.3897 9.517157 6.288472 
1 1 1   16   41   12 o   35.089   1.8640   12.540   0.9136   13.087   2.0337   12.094   1.6589   35.717   2.8469   34.460   2.4070 1.256695 3.728053 
1 1 1   16   41   13 o   11.305   3.2949   0.6203   0.8107   0.8294   2.0398   0.4823   1.3455   12.462   5.1135   10.148   4.1567 2.314067 6.589857 
1 1 1   16   41   14 o   13.346   3.4406   1.4055   0.8996   2.9092   1.9200   0.0799   1.6927   16.270   5.2180   10.422   4.4859 5.848144 6.881197 
1 1 1   16   41   15 o   18.966   3.6881   4.0931   1.0150   4.6387   2.2057   3.6280   1.8801   20.055   5.3846   17.876   5.0412 2.178766 7.376126 
1 1 1   16   41   16 o   35.677   2.0727   13.141   1.0399   15.391   2.2272   11.170   1.9507   38.548   2.8888   32.806   2.9731 5.742153 4.145433 
1 1 1   16   41   17 o   11.443   3.8300  -2.1914   1.5057  -2.4730   2.4822  -1.7572   3.8277   9.7835   4.6555   13.103   6.0830 -3.319320 7.660071 
1 1 1   16   41   18 f   14.988   3.8387   2.2982   1.0721   1.5237   2.3071   2.9706   2.0029   13.786   5.5203   16.189   5.3355 -2.402975 7.677341 
1 1 1   16   41   19 o   11.316   3.5488  -0.2511   1.1392  -0.9124   2.5190   0.2949   2.0797   11.132   5.0755   11.500   4.9614 -0.3682146 7.097615 
1 1 1   16   41   20 o   9.9645   3.1030  -0.2554   0.8512  -1.0568   1.5514   0.7188   1.8862   8.3324   3.8700   11.597   4.8515 -3.264127 6.205967 
1 1 1   16   41   21 f   25.085   3.2382   7.3372   1.0713   6.1778   2.4484   8.2391   1.9046   22.462   5.4892   27.708   3.4370 -5.246061 6.476419 
1 1 1   16   41   22 o   16.333   4.0098   3.2927   1.1364   3.6403   2.3071   2.9553   2.2395   16.999   5.7263   15.668   5.6145 1.331288 8.019522 
1 1 1   16   41   23 o   17.998   3.9476   4.0725   1.1237   4.5035   2.0367   3.5420   2.5068   19.145   5.1896   16.851   5.9499 2.294220 7.895129 
1 1 1   16   41   24 o   14.472   3.7770   2.3702   1.0257   1.7664   2.6327   2.7556   1.6804   13.862   5.7610   15.083   4.8860 -1.221485 7.553928 
1 1 1   16   41   25 o   19.125   4.0958   4.8753   1.1996   4.9060   2.1995   4.8384   2.6388   19.471   5.4404   18.779   6.1242 0.6920700 8.191690 
1 1 1   16   42    0 o   32.712   4.7638   12.046   2.1024   11.105   3.7571   13.240   4.7739   31.543   6.1756   33.881   7.2552 -2.338150 9.527666 
1 1 1   16   42    1 o   58.861   3.3838   37.145   2.7305   45.803   5.3453   28.103   5.5818   66.443   4.0224   51.280   5.4425 15.16336 6.767656 
1 1 1   16   42    2 o   22.324   5.3030   5.4881   2.0197   6.9243   3.9567   3.9905   4.1257   24.463   7.4324   20.184   7.5661 4.278406 10.60602 
1 1 1   16   42    3 f   21.232   4.9594   4.8672   1.7327   5.6924   2.7802   3.5021   4.5988   22.487   6.0488   19.977   7.8610 2.510033 9.918830 
1 1 1   16   42    4 o   74.218   2.9601   57.467   3.1053   54.743   6.0887   60.303   6.3375   72.410   4.2043   76.026   4.1680 -3.616066 5.920204 
1 1 1   16   42    5 o   33.175   4.0325   12.060   1.8322   12.457   3.9936   11.723   3.3853   33.231   6.2387   33.118   5.1110 0.1129036 8.064960 
1 1 1   16   42    6 o   44.349   2.9414   20.202   1.7910   17.698   3.0474   23.771   4.3438   41.299   3.6895   47.399   4.5821 -6.100601 5.882862 
1 1 1   16   42    7 o   27.492   5.3547   8.9650   2.1777   6.3529   4.0151   12.061   4.7585   23.265   7.5542   31.719   7.5911 -8.454369 10.70935 
1 1 1   16   42    8 o   32.805   3.8509   10.066   0.9790   8.8166   1.2073   15.421   5.1763   29.518   2.0450   36.093   7.4253 -6.575308 7.701766 
1 1 1   16   42    9 o   32.051   3.4211   11.505   1.0327   11.984   1.4223   10.236   3.7693   34.399   2.0674   29.703   6.5224 4.695419 6.842189 
1 1 1   16   42   10 o   13.940   4.3032   0.7183   1.0398   0.3318   1.3425   2.0459   4.6111   9.8719   4.1090   18.008   7.5622 -8.136044 8.606433 
1 1 1   16   42   11 o   16.370   3.1220   2.9534   0.7367   2.7402   1.6558   3.1242   1.3271   15.823   4.8081   16.917   3.9837 -1.093293 6.244057 
1 1 1   16   42   12 o   18.992   3.0765   3.9917   0.8083   3.7079   1.6804   4.2547   1.5575   18.247   4.6022   19.737   4.0839 -1.490517 6.152934 
1 1 1   16   42   13 o   30.287   2.1719   9.4740   0.9255   9.9195   1.9907   9.0870   1.7295   30.899   3.2213   29.675   2.9141 1.223774 4.343802 
1 1 1   16   42   14 o   35.325   2.0353   12.844   1.0042   12.248   1.8186   13.578   2.2426   34.508   2.6350   36.141   3.1025 -1.632435 4.070520 
1 1 1   16   42   15 o   27.317   2.6640   7.9239   1.0210   7.9288   2.1965   7.9196   1.9077   27.207   4.0365   27.427   3.4778 -0.2198200 5.328097 
1 1 1   16   42   16 o   13.916   3.8823   1.1724   1.1924   2.5068   1.8063  -1.4193   3.5082   15.077   5.0669   12.754   5.8835 2.323832 7.764593 
1 1 1   16   42   17 o   14.209   3.5732   1.6814   0.9883  -0.1075   1.8155   3.8185   2.1688   10.371   4.5549   18.046   5.5066 -7.675220 7.146354 
1 1 1   16   42   18 o   17.838   3.8382   3.7396   1.1304   2.1228   2.6266   4.9613   1.9845   15.010   5.9300   20.666   4.8746 -5.655696 7.676391 
1 1 1   16   42   19 o   12.682   4.0861  -0.3184   1.4747   0.1014   2.2702  -1.0967   4.2086   11.557   5.0845   13.807   6.3978 -2.249579 8.172123 
1 1 1   16   42   20 o   18.807   4.0362   4.3902   1.1619   4.3530   2.5805   4.4206   2.1135   18.576   6.0561   19.039   5.3373 -0.4633179 8.072365 
1 1 1   16   42   21 o   12.721   4.0223   0.5307   1.2588   0.6359   1.8063   0.2888   4.1533   11.125   4.7053   14.317   6.5249 -3.191475 8.044555 
1 1 1   16   42   22 o   17.037   4.1680   3.5207   1.2759   5.0534   2.6020   2.0459   2.5037   19.713   6.0348   14.362   5.7507 5.351539 8.336029 
1 1 1   16   42   23 o   15.631   3.4777   2.7914   0.8534   4.6817   2.1197   1.5176   1.4285   19.204   5.3325   12.058   4.4655 7.146569 6.955314 
1 1 1   16   42   24 o   19.354   3.9434   4.8359   1.1428   6.2331   2.5098   3.6680   2.0982   21.817   5.6925   16.891   5.4585 4.925903 7.886703 
1 1 1   16   43    0 f   37.817   3.9128   15.924   1.9084   17.501   3.3270   13.802   4.4759   40.932   4.0641   34.702   6.6876 6.229156 7.825672 
1 1 1   16   43    1 o   18.018   4.8482   1.5641   2.0419   5.6586   3.6342  -3.6864   4.6602   22.181   7.1854   13.854   6.5106 8.326698 9.696306 
1 1 1   16   43    2 o   29.915   4.7662   10.308   1.9592   12.033   4.3069   8.8689   3.5942   32.153   6.8966   27.678   6.5806 4.475657 9.532431 
1 1 1   16   43    3 o   26.647   4.9678   8.3343   1.8913   9.2037   4.0581   7.5755   3.5420   27.852   7.2251   25.443   6.8201 2.409088 9.935527 
1 1 1   16   43    4 o   40.115   4.3202   18.631   2.1932   22.426   3.9137   13.793   4.9889   46.203   4.2353   34.026   7.5313 12.17765 8.640484 
1 1 1   16   43    5 f   47.666   3.8383   25.592   2.3674   30.557   4.1748   19.089   5.4682   54.146   3.8552   41.186   6.6383 12.95949 7.676551 
1 1 1   16   43    6 o   17.297   5.1170   1.6653   2.0604   0.5990   3.6465   3.0505   4.7370   15.304   6.5858   19.290   7.8333 -3.986149 10.23391 
1 1 1   16   43    7 o   26.749   5.2950   8.6549   2.0662   8.5002   3.7540   8.8443   4.5957   26.745   6.9543   26.753   7.9866 -0.8005142E-02 10.58998 
1 1 1   16   43    8 o   22.033   4.0612   3.9439   0.7839   2.6419   0.9585   9.7905   4.3039   15.747   3.1546   28.319   7.4847 -12.57121 8.122347 
1 1 1   16   43    9 o   34.133   4.4535   14.542   1.2050   15.550   1.5483   11.004   5.4344   39.180   1.9759   29.085   8.6852 10.09436 8.907075 
1 1 1   16   43   10 o   16.598   3.1980   2.3492   1.0356   4.9582   1.4715  -3.8492   3.4959   21.839   3.3689   11.357   5.4368 10.48282 6.395938 
1 1 1   16   43   11 o   20.987   4.0301   5.0320   1.2680   6.8874   1.6742  -0.7588   5.2255   25.747   3.2514   16.228   7.3754 9.518278 8.060227 
1 1 1   16   43   12 f   15.168   3.4671   2.4527   0.8259   3.1642   1.9753   1.9415   1.4193   16.776   5.2831   13.560   4.4913 3.215717 6.934166 
1 1 1   16   43   13 o   12.578   3.4351   1.1429   0.9013  -0.0154   2.2395   1.9231   1.5084   11.594   5.0756   13.561   4.6301 -1.967135 6.870241 
1 1 1   16   43   14 o   12.922   3.5138   1.4400   0.8983   1.8278   1.9507   1.1090   1.6650   13.848   5.2003   11.996   4.7271 1.851325 7.027681 
1 1 1   16   43   15 o   16.457   3.4564   3.0630   0.9224   1.7295   1.9845   4.2209   1.7234   13.647   5.2118   19.267   4.5413 -5.620811 6.912767 
1 1 1   16   43   16 o   24.783   3.1477   6.8876   1.0549   5.9689   2.2641   7.6892   1.9753   22.691   5.1116   26.875   3.6749 -4.184114 6.295488 
1 1 1   16   43   17 o   15.938   3.5247   2.6544   1.0267   0.3717   2.1166   4.8046   1.9937   11.633   5.0119   20.243   4.9572 -8.610211 7.049366 
1 1 1   16   43   18 o   17.622   3.5729   3.6755   1.0212   5.2746   1.9323   1.8831   2.1658   21.307   4.6625   13.937   5.4151 7.369421 7.145833 
1 1 1   16   43   19 o   11.751   3.8481  -1.5178   1.5479   0.0276   2.6266  -3.7355   3.7693   12.095   5.3780   11.407   5.5054 0.6882019 7.696246 
1 1 1   16   43   20 o   12.773   4.0580  -0.2757   1.5935   1.4008   2.8232  -2.4484   3.6587   13.767   5.8551   11.778   5.6203 1.988708 8.116015 
1 1 1   16   43   21 o   11.853   3.8949  -0.5394   1.3293  -0.5806   1.9753  -0.4547   4.0643   9.9597   4.5286   13.747   6.3383 -3.787319 7.789863 
1 1 1   16   43   22 o   21.157   4.1664   5.9194   1.3221   7.5540   2.7494   4.4052   2.5467   24.141   5.7655   18.172   6.0163 5.969482 8.332864 
1 1 1   16   43   23 o   13.528   4.1107   1.1388   1.4707   2.2917   2.6358  -0.3164   3.3270   14.515   5.8638   12.540   5.7626 1.975451 8.221414 
1 1 1   16   44    0 o   10.122   3.4833  -4.9971   1.5838  -5.9290   3.1058  -4.0274   3.2317   9.4702   4.6646   10.774   5.1744 -1.303362 6.966593 
1 1 1   16   44    1 o   18.133   4.5297   2.5435   1.7129   5.3914   2.7494  -2.1627   4.5435   21.706   6.0883   14.560   6.7086 7.146201 9.059437 
1 1 1   16   44    2 o   24.541   4.9260   7.1179   1.9917   10.119   3.4714   3.0781   4.6725   29.841   6.0275   19.241   7.7930 10.59971 9.851999 
1 1 1   16   44    3 o   18.275   5.1305   2.8339   1.9668   1.9200   3.5942   3.9383   4.3438   16.658   6.8035   19.892   7.6813 -3.234325 10.26109 
1 1 1   16   44    4 o   29.281   5.0378   10.396   2.1278   13.514   4.1626   7.1363   4.3530   34.333   6.2970   24.228   7.8655 10.10532 10.07564 
1 1 1   16   44    5 o   25.406   5.1909   7.1975   1.8235   4.6633   2.8170   11.849   5.1702   20.167   6.3007   30.644   8.2513 -10.47703 10.38185 
1 1 1   16   44    6 o   23.570   3.6089   5.3151   1.7273  -4.1533   3.7601   13.360   3.1949   11.759   5.6315   35.382   4.5149 -23.62296 7.217880 
1 1 1   16   44    7 o   18.650   5.2831   2.4678   2.1959  -0.4915   3.9997   6.0703   4.8691   14.725   6.5892   22.575   8.2599 -7.850724 10.56616 
1 1 1   16   44    8 o   24.284   5.3836   7.2959   2.0898   8.2268   3.5697   5.9812   5.0411   26.158   6.7719   22.410   8.3709 3.747427 10.76712 
1 1 1   16   44    9 o   13.758   4.3341   0.6593   0.9566   0.2703   1.1858   2.2825   4.9490   9.2226   3.8517   18.294   7.7655 -9.071706 8.668233 
1 1 1   16   44   10 o   25.795   4.6107   7.3768   1.2211   6.8936   1.5852   8.9979   5.3176   25.777   3.0748   25.814   8.6936 -0.3729820E-01 9.221352 
1 1 1   16   44   11 o   19.645   4.0788   4.1887   1.1747   5.4712   1.5022  -0.4116   5.3883   22.875   3.2835   16.414   7.4677 6.460976 8.157682 
1 1 1   16   44   12 o   23.720   4.1690   7.3184   1.3434   9.3512   1.7664   0.8632   5.6095   30.011   2.9429   17.429   7.8014 12.58184 8.337971 
1 1 1   16   44   13 o   15.141   4.6319   1.4202   1.2565   1.3056   1.6097   1.8278   5.7262   12.246   4.6891   18.036   7.9893 -5.789926 9.263726 
1 1 1   16   44   14 o   41.493   1.9776   17.892   1.1539   20.469   2.3531   15.412   2.2641   44.511   2.6434   38.476   2.9422 6.034359 3.955204 
1 1 1   16   44   15 o   27.415   2.6084   8.0312   1.0009   7.9749   2.1688   8.0794   1.8586   27.177   3.9902   27.653   3.3605 -0.4759502 5.216819 
1 1 1   16   44   16 o   21.163   3.2697   5.0803   1.0049   8.1101   2.2272   2.5897   1.8309   27.217   4.0915   15.108   5.1012 12.10892 6.539347 
1 1 1   16   44   17 o   17.374   3.6389   3.5313   1.0708   1.4715   2.2886   5.3422   2.0122   13.416   5.4458   21.332   4.8282 -7.916404 7.277867 
1 1 1   16   44   18 o   28.409   2.9223   8.9833   1.1608   8.6231   2.4852   9.2989   2.1780   27.610   4.5007   29.207   3.7286 -1.597792 5.844526 
1 1 1   16   44   19 o   38.664   2.1719   15.968   1.1865   16.850   2.3900   15.099   2.3562   39.778   3.0042   37.551   3.1374 2.227119 4.343789 
1 1 1   16   44   20 o   23.507   3.6760   6.7364   1.1902   7.2438   2.4515   6.2577   2.3132   24.404   5.1794   22.609   5.2178 1.795357 7.351978 
1 1 1   16   44   21 o   12.571   4.1106  -0.6624   1.6818   0.4454   2.6788  -2.5313   4.5189   12.337   5.4648   12.804   6.1420 -0.4663706 8.221214 
1 1 1   16   44   22 o   17.469   4.0256   3.8011   1.1885   1.8893   2.1228   6.2331   2.7003   13.463   5.3272   21.475   6.0369 -8.012166 8.051272 
1 1 1   16   45    0 o   24.277   5.1945   6.8347   2.2525   11.016   4.1257   1.8063   4.9613   30.424   6.9325   18.130   7.7378 12.29422 10.38907 
1 1 1   16   45    1 o   30.410   4.9532   11.232   2.1484   13.824   3.9168   8.0824   4.7585   35.444   5.5253   25.376   8.2223 10.06841 9.906336 
1 1 1   16   45    2 o   15.821   4.4681   0.8085   1.7240   3.6035   2.7525  -3.8769   4.6141   18.150   6.2514   13.492   6.3856 4.658789 8.936187 
1 1 1   16   45    3 o   33.300   4.9188   13.363   2.2323   15.323   4.0182   10.912   5.0227   37.360   5.3777   29.241   8.2378 8.118912 9.837675 
1 1 1   16   45    4 o   23.979   5.1012   7.0017   1.9310   8.5494   3.6372   5.2500   4.1165   26.702   6.7927   21.256   7.6125 5.446211 10.20250 
1 1 1   16   45    5 o   21.620   5.3743   5.3802   2.1304   7.4527   4.1257   3.1672   4.4052   24.478   7.6206   18.762   7.5801 5.716074 10.74853 
1 1 1   16   45    6 o   28.966   5.3664   10.452   2.1892   10.055   3.8308   10.982   5.1087   28.932   6.7393   28.999   8.3530 -0.6661034E-01 10.73275 
1 1 1   16   45    7 o   29.658   4.7476   10.231   1.8649   8.1746   3.0720   13.409   4.7462   26.434   5.9538   32.882   7.3966 -6.447678 9.495183 
1 1 1   16   45    8 o   22.637   5.5158   6.2719   2.3061   8.6938   4.1810   3.2932   5.1425   26.064   7.5726   19.210   8.0220 6.853621 11.03162 
1 1 1   16   45    9 o   27.039   4.5214   9.4623   1.0174   10.088   1.2349   6.5341   5.7754   31.506   1.9599   22.572   8.8279 8.933445 9.042878 
1 1 1   16   45   10 o   12.069   3.7642  -0.8565   1.1133   1.2380   1.3947  -9.1423   5.5173   11.764   4.4012   12.373   6.1079 -0.6089277 7.528433 
1 1 1   16   45   11 o   26.408   4.7121   8.9166   1.3754   9.5078   1.7848   6.9304   5.9965   30.220   2.9531   22.597   8.9497 7.623110 9.424288 
1 1 1   16   45   12 o   12.265   4.1641  -1.7761   1.5175  -1.1182   2.0828  -3.5420   5.5910   9.9013   4.5540   14.629   6.9728 -4.727910 8.328181 
1 1 1   16   45   13 o   27.457   3.7645   7.8919   1.3326   4.9152   2.0306   13.575   3.8769   20.609   4.9757   34.305   5.6506 -13.69635 7.529063 
1 1 1   16   45   14 f   16.529   4.9437   1.9768   1.4615   0.2765   1.9845   6.7277   5.5450   11.224   4.8446   21.834   8.6192 -10.60974 9.887354 
1 1 1   16   45   15 o   16.653   4.1310   2.6382   1.4388   4.9060   2.2825  -1.2288   3.8922   20.048   5.5203   13.258   6.1470 6.790428 8.261924 
1 1 1   16   45   16 o   12.216   3.7322   0.5319   1.1777   0.4055   2.4914   0.6451   2.2333   12.307   5.3707   12.126   5.1840 0.1803179 7.464482 
1 1 1   16   45   17 o   13.227   4.0780   0.5530   1.4015   1.5821   2.1043  -1.4991   4.1963   13.198   5.2774   13.255   6.2185 -0.5713940E-01 8.156017 
1 1 1   16   45   18 o   34.141   2.5966   12.866   1.2324   10.586   2.4975   15.087   2.4330   30.805   4.0538   37.478   3.2460 -6.672846 5.193210 
1 1 1   16   45   19 o   18.441   4.1170   4.3901   1.2062   4.0151   2.4545   4.7524   2.3716   17.658   5.9064   19.223   5.7370 -1.564764 8.233994 
1 1 1   16   45   20 o   14.043   4.2299   1.4824   1.4315   2.1258   2.1565   0.2120   4.2578   13.948   5.4069   14.138   6.5064 -0.1899252 8.459741 
1 1 1   16   45   21 o   14.947   4.1766   2.6093   1.3028   2.5928   2.5559   2.6266   2.6573   14.892   5.8604   15.001   5.9525 -0.1087456 8.353211 
1 1 1   16   46    0 o   22.491   5.5342   5.7899   2.2649   2.5835   4.2117   9.5201   4.8998   17.895   7.3461   27.086   8.2792 -9.191036 11.06841 
1 1 1   16   46    1 o   24.860   5.4938   7.2190   2.3558   2.3777   4.2793   13.148   5.2408   17.728   7.3549   31.991   8.1629 -14.26349 10.98764 
1 1 1   16   46    2 o   22.187   5.1599   5.8724   1.8731   7.8920   4.2025   4.2486   3.3792   25.002   7.6726   19.373   6.9013 5.629379 10.31970 
1 1 1   16   46    3 o   15.958   4.5337   0.3333   1.8881   4.2117   3.1273  -5.5757   4.7647   19.178   6.6578   12.737   6.1556 6.441535 9.067426 
1 1 1   16   46    4 o   16.119   4.9052   0.9318   2.0513   2.2426   3.4806  -0.9492   4.9951   16.555   6.7175   15.683   7.1498 0.8720980 9.810391 
1 1 1   16   46    5 o   21.583   5.5223   5.5458   2.2787   7.4189   4.1134   3.2195   5.1087   24.071   7.6292   19.095   7.9862 4.975887 11.04469 
1 1 1   16   46    6 o   18.402   4.9291   3.1297   1.9318   5.9843   3.7417   0.0829   3.9936   21.881   7.2925   14.924   6.6336 6.957802 9.858261 
1 1 1   16   46    7 o   18.515   5.3098   2.5380   2.1783  -0.7680   3.7018   7.2653   5.2931   13.711   6.2251   23.319   8.6038 -9.607885 10.61964 
1 1 1   16   46    8 o   19.140   5.3263   2.5592   2.2584  -2.0705   3.8799   9.0071   5.4036   13.002   6.0702   25.278   8.7539 -12.27570 10.65262 
1 1 1   16   46    9 o   20.470   5.6402   5.0803   2.2827   4.0673   3.9076   6.5034   5.4897   18.854   7.2844   22.085   8.6131 -3.231100 11.28044 
1 1 1   16   46   10 o   23.077   4.5365   5.7474   1.1348   4.9797   1.4684   8.3589   4.9951   21.730   3.3788   24.424   8.4205 -2.694122 9.073082 
1 1 1   16   46   11 o   16.200   4.7886   2.0577   1.2018   1.5821   1.5145   3.8861   5.8214   12.699   4.6105   19.702   8.3943 -7.002946 9.577145 
1 1 1   16   46   12 o   10.870   3.9524  -3.5629   1.2657  -3.9598   1.6189  -2.1412   5.7999   6.3359   3.1589   15.405   7.2461 -9.068684 7.904739 
1 1 1   16   46   13 o   16.183   4.6662   2.3459   1.3266   2.4422   1.7203   2.0214   5.7969   14.716   4.9448   17.651   7.9147 -2.935077 9.332417 
1 1 1   16   46   14 o   35.213   4.8714   16.619   1.6609   17.470   2.2733   14.309   6.1655   40.860   2.7818   29.566   9.3373 11.29405 9.742866 
1 1 1   16   46   15 o   12.867   4.2277  -0.3656   1.4723   0.1198   2.0275  -1.6527   5.3760   10.990   4.8201   14.743   6.9471 -3.753675 8.455482 
1 1 1   16   46   16 o   13.503   3.7043   1.5641   1.0883  -0.1137   2.7310   2.6757   1.8094   11.985   5.4008   15.020   5.0712 -3.034881 7.408517 
1 1 1   16   46   17 o   11.407   3.6041  -0.7552   1.2806  -3.2655   2.9798   1.1366   2.2456   10.107   4.8819   12.707   5.3034 -2.599963 7.208293 
1 1 1   16   46   18 o   12.037   3.9779  -0.4957   1.3920  -0.6789   2.0490  -0.1075   4.3407   9.9631   4.5549   14.111   6.5230 -4.148046 7.955896 
1 1 1   16   46   19 o   32.075   2.6833   11.491   1.2045   11.959   2.2733   10.964   2.5620   33.067   3.4374   31.083   4.1213 1.983387 5.366625 
1 1 1   16   46   20 o   18.002   4.3474   4.3824   1.4071   2.7218   2.9061   5.9412   2.7279   15.222   6.1539   20.781   6.1423 -5.558146 8.694765 
1 1 1   16   47    0 o   39.831   4.8722   19.783   2.5373   25.617   4.8200   13.299   5.3576   48.145   5.0057   31.516   8.3605 16.62889 9.744475 
1 1 1   16   47    1 o   18.157   4.9321   3.3124   1.8299   5.0196   3.7478   1.6835   3.5758   20.404   7.2680   15.910   6.6693 4.493170 9.864263 
1 1 1   16   47    2 o   18.343   5.2603   2.1432   2.1920  -1.5944   3.7632   7.3574   5.2500   13.198   6.0903   23.489   8.5786 -10.29122 10.52063 
1 1 1   16   47    3 o   27.446   5.1829   9.8380   2.1305   11.830   3.7571   7.2284   4.9213   31.555   6.1733   23.337   8.3269 8.217720 10.36571 
1 1 1   16   47    4 o   14.210   4.5863  -0.5666   1.7459  -1.9077   2.6726   1.9599   5.0350   10.706   5.0119   17.715   7.6822 -7.008256 9.172509 
1 1 1   16   47    5 o   19.495   5.2050   4.0714   1.6993   2.4515   2.5098   7.4680   5.2623   15.598   5.8891   23.391   8.5841 -7.792453 10.41006 
1 1 1   16   47    6 o   23.382   5.6010   7.2662   2.3530   9.1853   4.0858   4.6602   5.5480   26.481   7.4200   20.283   8.3923 6.197590 11.20210 
1 1 1   16   47    7 o   38.259   5.3193   19.568   2.6834   23.802   4.7278   14.011   6.2054   45.944   5.1452   30.574   9.3115 15.36966 10.63852 
1 1 1   16   47    8 o   25.011   5.9563   8.4245   2.4184   5.7784   4.0643   12.313   5.9720   21.236   7.5682   28.786   9.1997 -7.550554 11.91263 
1 1 1   16   47    9 o   38.984   4.9876   19.130   2.5661   20.475   4.5404   17.381   5.9013   42.401   5.3541   35.568   8.4165 6.833309 9.975205 
1 1 1   16   47   10 o   18.424   4.6368   3.4803   1.0806   3.2932   1.3271   4.3008   5.8184   17.154   3.9476   19.694   8.3915 -2.539343 9.273695 
1 1 1   16   47   11 f   38.908   4.3835   17.280   1.4625   16.217   1.9077   20.770   6.2669   39.621   2.4074   38.194   8.4299 1.426945 8.766939 
1 1 1   16   47   12 o   25.221   4.9050   8.1209   1.4467   7.8950   1.8801   8.8750   6.2761   27.145   3.4630   23.297   9.1783 3.847645 9.809914 
1 1 1   16   47   13 o   50.962   3.6724   29.240   1.9049   28.060   2.6327   32.330   6.8905   51.948   2.5340   49.976   6.8938 1.972435 7.344801 
1 1 1   16   47   14 o   14.405   4.1494   1.7922   1.2898   2.3255   1.9476   0.7465   3.8185   14.395   5.2282   14.415   6.4449 -0.2050877E-01 8.298800 
1 1 1   16   47   15 o   15.847   4.8840   2.2608   1.4997   1.1796   2.0122   5.4251   5.8890   12.357   5.0760   19.336   8.3456 -6.978675 9.768049 
1 1 1   16   47   16 o   18.444   5.2880   4.2117   2.0521   4.2117   2.0521  ?   ?    18.444   5.2880  ?   ?       ?      ? 
1 1 1   16   47   17 o   12.592   3.8097   0.9211   1.1822   2.0214   2.7341   0.0829   2.0828   14.319   5.9053   10.865   4.8148 3.454449 7.619358 
1 1 1   16   47   18 o   17.397   4.0408   3.8897   1.2383   2.2579   2.6941   5.2777   2.2917   14.557   5.9087   20.237   5.5135 -5.679565 8.081593 
1 1 1   16   47   19 o   12.564   3.7219   1.1580   1.1420   0.2120   2.5375   1.9323   2.0767   11.721   5.2466   13.408   5.2805 -1.686801 7.443783 
1 1 1   16   48    0 o   24.279   5.8597   8.1274   2.4108   7.7322   4.6049   8.5617   5.0596   23.841   8.0901   24.716   8.4792 -0.8758259 11.71947 
1 1 1   16   48    1 f   23.965   5.1978   7.2533   2.2922   11.855   4.2609   1.8954   4.9613   30.524   7.1059   17.406   7.5878 13.11828 10.39560 
1 1 1   16   48    2 o   17.451   5.2543   1.6108   2.3265  -1.7172   4.1994   5.7446   5.2163   13.690   6.3617   21.212   8.3641 -7.521801 10.50855 
1 1 1   16   48    3 o   16.828   4.9723   2.3232   1.9798   2.7740   3.9936   1.8801   3.9260   17.345   7.1424   16.312   6.9198 1.033689 9.944678 
1 1 1   16   48    4 o   15.789   5.0960  -0.2047   2.4232   0.1444   3.9936  -0.7434   6.1624   14.791   6.6025   16.786   7.7642 -1.994664 10.19197 
1 1 1   16   48    5 o   23.365   5.4001   6.7838   2.3783   11.557   4.6326   1.7480   4.8875   29.499   7.7509   17.231   7.5211 12.26859 10.80011 
1 1 1   16   48    6 o   28.608   4.6349   10.195   1.8066   10.924   3.0321   9.1208   4.4698   31.329   4.8391   25.887   7.9065 5.442041 9.269802 
1 1 1   16   48    7 o   11.615   4.0879  -4.0651   1.7248  -4.2025   2.4576  -3.7417   5.7846   8.5720   4.2055   14.657   7.0113 -6.085303 8.175890 
1 1 1   16   48    8 o   13.861   4.6020  -1.1910   1.9775  -1.8155   3.0505  -0.0399   5.6218   11.427   5.3501   16.295   7.4894 -4.868688 9.204052 
1 1 1   16   48    9 o   17.848   5.4435   2.9205   2.4837   3.5236   4.1963   2.0459   6.0856   17.864   7.3329   17.831   8.0472 0.3310013E-01 10.88706 
1 1 1   16   48   10 o   35.522   5.0512   16.538   2.4405   16.168   4.3592   17.010   5.5450   36.506   5.9705   34.538   8.1493 1.968132 10.10237 
1 1 1   16   48   11 o   17.833   4.8159   3.6168   1.5221   3.7294   2.1074   3.3239   5.4804   17.508   5.4456   18.158   7.9447 -0.6504955 9.631896 
1 1 1   16   48   12 o   23.869   4.4039   7.8038   1.3660   8.7675   1.7910   4.7063   5.7569   28.692   3.1210   19.046   8.2364 9.645729 8.807886 
1 1 1   16   48   13 o   16.959   4.6048   3.2251   1.3568   3.4222   1.7818   2.5958   5.6893   16.775   4.9658   17.143   7.7562 -0.3678169 9.209645 
1 1 1   16   48   14 o   20.385   4.9611   5.3359   1.5102   5.1855   1.9692   5.8307   6.4788   20.857   4.8147   19.913   8.6758 0.9442043 9.922209 
1 1 1   16   48   15 o   21.203   4.8917   6.2092   1.5655   6.0641   2.1443   6.6017   5.7999   22.362   4.9272   20.043   8.4520 2.318527 9.783352 
1 1 1   16   48   16 o   15.337   4.7823   2.1113   1.7278   1.5882   2.4945   3.2901   5.6218   13.465   5.6027   17.208   7.7519 -3.742968 9.564601 
1 1 1   16   48   17 o   11.123   4.7661   0.5990   1.8954   0.5990   1.8954  ?   ?    11.123   4.7661  ?   ?       ?      ? 
1 1 1   16   48   18 o   16.089   5.2944   3.3423   1.9722   3.3423   1.9722  ?   ?    16.089   5.2944  ?   ?       ?      ? 
1 1 1   16   49    0 o   19.736   5.7476   4.2726   2.5478   4.4483   4.3284   4.0212   6.1931   19.490   7.6384   19.982   8.5904 -0.4916172 11.49522 
1 1 1   16   49    1 o   17.615   5.4488   1.9357   2.5863   2.6511   4.7063   1.0629   5.7416   17.791   7.5628   17.439   7.8461 0.3518772 10.89761 
1 1 1   16   49    2 o   17.124   5.0287   2.0183   2.1116  -0.8233   4.0765   5.0719   4.3807   14.085   6.4331   20.163   7.7310 -6.078580 10.05748 
1 1 1   16   49    3 o   19.303   5.6028   3.5253   2.3451   0.1966   3.8093   8.8566   6.1010   14.451   6.4495   24.155   9.1635 -9.703558 11.20563 
1 1 1   16   49    4 o   19.993   5.6453   4.8298   2.3713   2.7525   4.1533   7.5940   5.5265   17.207   7.1989   22.779   8.6980 -5.572205 11.29069 
1 1 1   16   49    5 o   20.473   4.9894   5.2877   1.8449   8.0118   3.8615   2.7955   3.5328   24.282   7.3354   16.663   6.7653 7.619318 9.978856 
1 1 1   16   49    6 o   13.999   4.7201  -2.8030   2.5311  -2.9399   4.6019  -2.6358   5.6248   13.267   6.3241   14.730   7.0088 -1.462720 9.440224 
1 1 1   16   49    7 o   20.541   5.6922   5.6081   2.3864   3.1857   4.2179   8.7644   5.4958   17.445   7.2737   23.638   8.7579 -6.193117 11.38450 
1 1 1   16   49    8 o   18.744   5.6218   4.0906   2.4925   3.5512   4.1411   4.9060   6.2607   17.734   7.2828   19.753   8.5663 -2.019041 11.24366 
1 1 1   16   49    9 o   21.343   5.8923   6.7899   2.5310   6.3867   4.3192   7.3605   6.1133   21.069   7.7724   21.617   8.8582 -0.5480900 11.78464 
1 1 1   16   49   10 o   24.356   5.8125   8.2153   2.5690   1.5114   4.2516   18.450   6.4911   15.529   6.8807   33.184   9.3701 -17.65492 11.62508 
1 1 1   16   49   11 o   17.505   4.1157   3.3659   1.1183   4.2179   1.3732  -0.3717   6.0242   19.372   3.6773   15.638   7.3642 3.734147 8.231312 
1 1 1   16   49   12 o   17.769   5.1123   3.6124   1.5372   2.7402   2.0275   6.3467   6.3560   15.257   5.3546   20.282   8.7103 -5.024275 10.22452 
1 1 1   16   49   13 o   27.548   5.3260   10.424   1.6616   9.3358   2.1473   14.147   7.3451   29.149   3.6833   25.947   9.9949 3.202337 10.65202 
1 1 1   16   49   14 o   12.474   4.3665  -1.4812   1.5732  -2.3071   2.0736   1.1151   6.5188   8.5645   4.1211   16.383   7.6994 -7.818949 8.732936 
1 1 1   16   49   15 o   15.350   4.6371   2.3119   1.5541   2.2733   2.1750   2.4084   5.4436   14.200   5.4466   16.500   7.5064 -2.299888 9.274271 
1 1 1   16   49   16 o   8.5369   4.0785  -1.8340   1.9415  -1.8340   1.9415  ?   ?    8.5369   4.0785  ?   ?       ?      ? 
1 1 1   16   50    0 o   20.750   5.6290   5.6987   2.4599   7.9288   4.5220   3.0382   5.3944   23.386   8.0167   18.114   7.9040 5.272316 11.25793 
1 1 1   16   50    1 o   16.168   4.8867   1.8293   1.9585   4.3192   4.5251  -0.0707   3.4529   18.842   7.6544   13.493   6.0770 5.349343 9.773449 
1 1 1   16   50    2 f   18.615   5.6391   3.6184   2.5026   1.5268   4.1503   6.7953   6.3037   15.792   6.9114   21.438   8.9124 -5.645914 11.27823 
1 1 1   16   50    3 o   15.130   4.9018  -0.0287   2.3255   0.3441   4.0397  -0.5345   5.4804   14.620   6.5793   15.640   7.2679 -1.020768 9.803576 
1 1 1   16   50    4 o   14.475   4.6968  -2.0622   2.2672  -6.8106   4.1841   3.5543   4.9490   10.787   5.3235   18.164   7.7395 -7.377271 9.393579 
1 1 1   16   50    5 o   12.755   4.3818  -4.6486   2.4310  -4.3745   4.2885  -5.0074   5.6125   11.976   5.7967   13.535   6.5727 -1.559281 8.763695 
1 1 1   16   50    6 o   19.698   7.9380   5.3146   4.8138   5.3146   4.8138  ?   ?    19.698   7.9380  ?   ?       ?      ? 
1 1 1   16   50    7 o   17.035   7.1344   3.1795   4.0858   3.1795   4.0858  ?   ?    17.035   7.1344  ?   ?       ?      ? 
1 1 1   16   50    8 o   13.072   4.4286  -3.0293   2.3324  -1.0138   3.9168  -5.9965   5.7661   13.105   6.1107   13.040   6.4117 0.6501102E-01 8.857224 
1 1 1   16   50    9 f   20.752   4.8579   4.5672   2.3151   11.514   4.2086  -3.9260   5.1456   28.388   7.3548   13.115   6.3486 15.27292 9.715888 
1 1 1   16   50   10 f   29.903   5.2233   12.637   2.2272   15.781   4.6479   9.7444   4.2762   34.152   7.0454   25.654   7.7132 8.497631 10.44656 
1 1 1   16   50   11 o   14.616   4.7575  -0.5951   2.3832   2.1258   4.1288  -4.3100   5.6371   15.762   6.8960   13.471   6.5559 2.291168 9.515002 
1 1 1   16   50   12 o   20.298   5.1263   5.1333   2.0828   5.1333   2.0828  ?   ?    20.298   5.1263  ?   ?       ?      ? 
1 1 1   16   50   13 o   12.508   5.6050   0.2949   2.9030   0.2949   2.9030  ?   ?    12.508   5.6050  ?   ?       ?      ? 
1 1 1   16   50   14 o   14.001   3.7604   0.8979   1.2989   3.5174   1.8463  -5.3176   4.3807   16.734   5.0756   11.267   5.5499 5.466824 7.520823 
1 1 1   16   50   15 o   10.589   3.6758  -3.9845   1.6753  -1.3609   2.3347 -10.6506   5.9320   9.8033   4.6073   11.375   5.7289 -1.571801 7.351661 
1 1 1   16   51    0 o   19.534   5.5209   4.2383   2.5020  -0.3901   4.6756   9.5662   5.3821   14.722   6.7918   24.347   8.7060 -9.624812 11.04185 
1 1 1   16   51    1 o   12.316   4.1591  -3.3963   2.0527  -5.9443   4.0735  -0.8079   4.1380   10.881   5.3598   13.751   6.3611 -2.869847 8.318138 
1 1 1   16   51    2 o   18.046   5.6064   3.2771   2.7760   4.0980   4.7555   2.1258   6.6693   18.314   7.6848   17.778   8.1652 0.5365200 11.21274 
1 1 1   16   51    3 o   17.622   5.1281   1.7931   2.4926   7.4312   4.5343  -5.0903   5.5357   22.031   7.9796   13.214   6.4431 8.817146 10.25611 
1 1 1   16   51    4 o   25.137   8.2478   10.061   4.7862   10.061   4.7862  ?   ?    25.137   8.2478  ?   ?       ?      ? 
1 1 1   16   51    5 o   14.446   6.6489   0.0399   4.4483   0.0399   4.4483  ?   ?    14.446   6.6489  ?   ?       ?      ? 
1 1 1   16   51    6 o   18.840   7.4732   4.9459   4.1871   4.9459   4.1871  ?   ?    18.840   7.4732  ?   ?       ?      ? 
1 1 1   16   51    7 o   14.393   6.7038  -0.6605   4.6971  -0.6605   4.6971  ?   ?    14.393   6.7038  ?   ?       ?      ? 
1 1 1   16   51    8 o   20.990   5.3949   5.0198   2.4612  -1.8893   4.4575   13.538   5.4958   13.304   6.2870   28.676   8.7689 -15.37218 10.78981 
1 1 1   16   51    9 o   18.304   5.2316   4.5438   2.1324   6.7553   4.4974   2.5498   4.0550   20.622   7.8547   15.985   6.9126 4.637033 10.46330 
1 1 1   16   51   10 f   12.829   4.3981  -3.4786   2.4294  -2.0675   4.1933  -5.4221   5.7754   12.631   6.0248   13.026   6.4089 -0.3950462 8.796126 
1 1 1   16   51   11 o   11.828   5.4690  -0.7404   3.0536  -0.7404   3.0536  ?   ?    11.828   5.4690  ?   ?       ?      ? 
1 1 1   16   51   12 o   11.183   5.2041  -0.9861   2.8232  -0.9861   2.8232  ?   ?    11.183   5.2041  ?   ?       ?      ? 
1 1 1   16   51   13 o   12.267   5.9278  -2.8170   4.4145  -2.8170   4.4145  ?   ?    12.267   5.9278  ?   ?       ?      ? 
1 1 1   16   52    0 o   15.087   5.0372  -0.9592   2.7664   0.0952   4.6111  -2.5405   6.9151   14.718   6.7721   15.456   7.4586 -0.7378578 10.07435 
1 1 1   16   52    1 o   16.990   5.0651   3.2086   2.0845   2.7955   4.3530   3.5881   3.9997   16.674   7.1856   17.306   7.1406 -0.6319485 10.13025 
1 1 1   16   52    2 o   14.880   4.6390   1.0021   1.8462   3.8001   4.4206  -1.0045   3.1703   17.732   7.4233   12.028   5.5656 5.703765 9.278017 
1 1 1   16   52    3 o   14.268   4.8257  -2.3705   2.5704  -4.8845   4.4114   1.1397   6.1594   11.785   5.7474   16.751   7.7536 -4.966190 9.651425 
1 1 1   16   52    4 o   13.244   4.4355  -1.9429   2.1944  -0.9216   4.5742  -2.8846   4.2179   14.040   6.5687   12.448   5.9622 1.591980 8.871055 
1 1 1   16   52    5 o   17.709   7.7074   3.7540   5.1026   3.7540   5.1026  ?   ?    17.709   7.7074  ?   ?       ?      ? 
1 1 1   16   52    6 o   23.690   8.2400   9.3972   4.7923   9.3972   4.7923  ?   ?    23.690   8.2400  ?   ?       ?      ? 
1 1 1   16   52    7 f   15.499   6.7584   2.2211   3.9383   2.2211   3.9383  ?   ?    15.499   6.7584  ?   ?       ?      ? 
1 1 1   16   52    8 o   11.094   5.1266  -0.8387   2.6788  -0.8387   2.6788  ?   ?    11.094   5.1266  ?   ?       ?      ? 
1 1 1   16   52    9 o   15.366   6.2997   2.6665   3.0935   2.6665   3.0935  ?   ?    15.366   6.2997  ?   ?       ?      ? 
1 1 1   16   52   10 o   12.810   5.8623  -0.0553   3.4038  -0.0553   3.4038  ?   ?    12.810   5.8623  ?   ?       ?      ? 
1 1 1   16   52   11 o   12.821   5.9569  -0.3072   3.6803  -0.3072   3.6803  ?   ?    12.821   5.9569  ?   ?       ?      ? 
1 1 1   16   53    0 o   11.354   4.0101  -7.9616   2.4733  -5.2654   3.9629 -12.4385   6.5802   10.758   5.2980   11.949   6.0213 -1.191439 8.020257 
1 1 1   16   53    1 o   15.735   5.0244   1.8036   2.3562   1.4653   4.3530   2.2026   5.1364   15.190   6.8332   16.281   7.3678 -1.090705 10.04872 
1 1 1   16   53    2 o   14.315   4.4931   0.9272   1.7797   3.5512   4.1411  -1.0506   3.1212   16.916   7.1379   11.714   5.4593 5.202118 8.986283 
1 1 1   16   53    3 o   15.926   4.5903   0.3617   2.0736  -6.8444   4.3346   6.9704   3.9752   10.692   5.3082   21.159   7.4904 -10.46656 9.180536 
1 1 1   16   53    4 o   16.123   5.1699   2.2568   2.3148   1.4838   3.5666   3.6864   6.5956   14.479   6.3715   17.767   8.1433 -3.288077 10.33973 
1 1 1   16   53    5 o   11.112   5.1806  -1.1059   2.8140  -1.1059   2.8140  ?   ?    11.112   5.1806  ?   ?       ?      ? 
1 1 1   16   53    6 o   11.289   5.2910  -1.2995   3.0106  -1.2995   3.0106  ?   ?    11.289   5.2910  ?   ?       ?      ? 
1 1 1   16   53    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   53    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   54    0 o   16.872   5.4685   2.9526   2.7258   1.8248   4.2947   4.9121   7.4619   15.302   6.8381   18.443   8.5357 -3.141339 10.93698 
1 1 1   16   54    1 o   14.941   4.9845  -0.3812   2.7213   1.2841   4.3008  -3.2502   7.4097   14.855   6.7311   15.027   7.3533 -0.1720400 9.968929 
1 1 1   16   54    2 o   15.250   5.7657   0.0000   0.0000  ?   ?    2.8570   2.4084  ?   ?    15.250   5.7657      ?      ? 
1 1 1   16   54    3 o   11.097   5.1609   0.0000   0.0000  ?   ?   -0.9247   2.7709  ?   ?    11.097   5.1609      ?      ? 
1 1 1   16   54    4 o   19.874   6.6505   5.8245   3.1119   5.8245   3.1119  ?   ?    19.874   6.6505  ?   ?       ?      ? 
1 1 1   16   54    5 o   15.462   6.3966   2.9553   3.2225   2.9553   3.2225  ?   ?    15.462   6.3966  ?   ?       ?      ? 
1 1 1   17    0    0 o  244.630   3.3889  599.009   16.573  599.009   16.573  599.009   16.573  244.630   3.3889  244.630   3.3889 0.000000 0.000000 
1 1 1   17    0    1 f   70.718   1.8359   50.117   2.5928   50.117   2.5928   50.117   2.5928   70.718   1.8359   70.718   1.8359 0.000000 0.000000 
1 1 1   17    0    2 o  133.302   2.1098  177.856   5.6218  177.856   5.6218  177.856   5.6218  133.302   2.1098  133.302   2.1098 0.000000 0.000000 
1 1 1   17    0    3 o  112.513   2.0794  126.741   4.6756  126.741   4.6756  126.741   4.6756  112.513   2.0794  112.513   2.0794 0.000000 0.000000 
1 1 1   17    0    4 o  349.049   4.6400  1220.09   32.379  1220.09   32.379  1220.09   32.379  349.049   4.6400  349.049   4.6400 0.000000 0.000000 
1 1 1   17    0    5 o  114.610   1.9781  131.497   4.5312  131.497   4.5312  131.497   4.5312  114.610   1.9781  114.610   1.9781 0.000000 0.000000 
1 1 1   17    0    6 o  276.611   3.7514  766.119   20.745  766.119   20.745  766.119   20.745  276.611   3.7514  276.611   3.7514 0.000000 0.000000 
1 1 1   17    0    7 o  159.862   2.6526  255.870   8.4756  255.870   8.4756  255.870   8.4756  159.862   2.6526  159.862   2.6526 0.000000 0.000000 
1 1 1   17    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0    9 o  227.010   3.3584  516.043   15.240  516.043   15.240  516.043   15.240  227.010   3.3584  227.010   3.3584 0.000000 0.000000 
1 1 1   17    0   10 o  167.790   2.6544  281.880   8.9026  281.880   8.9026  281.880   8.9026  167.790   2.6544  167.790   2.6544 0.000000 0.000000 
1 1 1   17    0   11 o   76.697   1.9454   58.955   2.9798   58.955   2.9798   58.955   2.9798   76.697   1.9454   76.697   1.9454 0.000000 0.000000 
1 1 1   17    0   12 f   51.644   3.1076   26.978   3.1857   26.978   3.1857   26.978   3.1857   51.644   3.1076   51.644   3.1076 0.000000 0.000000 
1 1 1   17    0   13 o   58.879   3.1893   34.996   3.7325   34.996   3.7325   34.996   3.7325   58.879   3.1893   58.879   3.1893 0.000000 0.000000 
1 1 1   17    0   14 o   22.981   4.1889   5.7508   1.7449   5.7508   1.7449   5.7508   1.7449   22.981   4.1889   22.981   4.1889 0.000000 0.000000 
1 1 1   17    0   15 o   9.5107   5.3623   1.2257   1.5360   1.2257   1.5360   1.2257   1.5360   9.5107   5.3623   9.5107   5.3623 0.000000 0.000000 
1 1 1   17    0   16 o   99.943   1.7563  100.009   3.5082  100.009   3.5082  100.009   3.5082   99.943   1.7563   99.943   1.7563 0.000000 0.000000 
1 1 1   17    0   17 o  237.351   3.6038  564.590   17.099  564.590   17.099  564.590   17.099  237.351   3.6038  237.351   3.6038 0.000000 0.000000 
1 1 1   17    0   18 o  170.097   2.5568  289.791   8.6938  289.791   8.6938  289.791   8.6938  170.097   2.5568  170.097   2.5568 0.000000 0.000000 
1 1 1   17    0   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   20 o   56.062   1.9477   31.571   2.1780   31.571   2.1780   31.571   2.1780   56.062   1.9477   56.062   1.9477 0.000000 0.000000 
1 1 1   17    0   21 o  124.851   2.0817  156.196   5.1947  156.196   5.1947  156.196   5.1947  124.851   2.0817  124.851   2.0817 0.000000 0.000000 
1 1 1   17    0   22 o   81.687   2.2546   67.000   3.6772   67.000   3.6772   67.000   3.6772   81.687   2.2546   81.687   2.2546 0.000000 0.000000 
1 1 1   17    0   23 f   98.270   2.1264   96.885   4.1748   96.885   4.1748   96.885   4.1748   98.270   2.1264   98.270   2.1264 0.000000 0.000000 
1 1 1   17    0   24 o   22.968   3.2146   5.4620   1.4408   5.4620   1.4408   5.4620   1.4408   22.968   3.2146   22.968   3.2146 0.000000 0.000000 
1 1 1   17    0   25 o   34.056   2.2989   11.790   1.5514   11.790   1.5514   11.790   1.5514   34.056   2.2989   34.056   2.2989 0.000000 0.000000 
1 1 1   17    0   26 o   54.125   2.1127   29.510   2.2794   29.510   2.2794   29.510   2.2794   54.125   2.1127   54.125   2.1127 0.000000 0.000000 
1 1 1   17    0   27 o   5.6637   3.7529  -0.1628   1.0691  -0.1628   1.0691  -0.1628   1.0691   5.6637   3.7529   5.6637   3.7529 0.000000 0.000000 
1 1 1   17    0   28 o   56.971   2.0087   32.695   2.2825   32.695   2.2825   32.695   2.2825   56.971   2.0087   56.971   2.0087 0.000000 0.000000 
1 1 1   17    0   29 o   10.573   5.5255   1.6988   1.5145   1.6988   1.5145   1.6988   1.5145   10.573   5.5255   10.573   5.5255 0.000000 0.000000 
1 1 1   17    0   30 o   72.552   1.7914   52.961   2.5958   52.961   2.5958   52.961   2.5958   72.552   1.7914   72.552   1.7914 0.000000 0.000000 
1 1 1   17    0   31 o   31.368   2.8961   10.208   1.7879   10.208   1.7879   10.208   1.7879   31.368   2.8961   31.368   2.8961 0.000000 0.000000 
1 1 1   17    0   32 o   22.748   5.4620   6.1870   2.1535   6.1870   2.1535   6.1870   2.1535   22.748   5.4620   22.748   5.4620 0.000000 0.000000 
1 1 1   17    0   33 o   7.0740   4.7596  -0.4731   1.8555  -0.4731   1.8555  -0.4731   1.8555   7.0740   4.7596   7.0740   4.7596 0.000000 0.000000 
1 1 1   17    0   34 o   8.7223   5.6676   0.2888   2.2948   0.2888   2.2948   0.2888   2.2948   8.7223   5.6676   8.7223   5.6676 0.000000 0.000000 
1 1 1   17    0   35 o   35.898   2.6650   13.339   1.8924   13.339   1.8924   13.339   1.8924   35.898   2.6650   35.898   2.6650 0.000000 0.000000 
1 1 1   17    0   36 o   33.594   2.9894   11.855   1.9784   11.855   1.9784   11.855   1.9784   33.594   2.9894   33.594   2.9894 0.000000 0.000000 
1 1 1   17    0   37 o   74.222   2.5437   56.503   3.7663   56.503   3.7663   56.503   3.7663   74.222   2.5437   74.222   2.5437 0.000000 0.000000 
1 1 1   17    0   38 o   66.687   1.9708   45.269   2.6235   45.269   2.6235   45.269   2.6235   66.687   1.9708   66.687   1.9708 0.000000 0.000000 
1 1 1   17    1    0 o  276.475   2.5676  764.862   10.037  789.411   20.392  741.067   19.765  280.843   3.6305  272.107   3.6319 8.735413 5.135269 
1 1 1   17    1    1 o  165.496   1.7972  269.644   4.0915  306.742   9.8150  243.124   7.0164  175.094   2.8028  155.898   2.2503 19.19627 3.594393 
1 1 1   17    1    2 o  200.887   2.0681  400.283   5.8253  456.020   12.958  354.760   10.583  213.476   3.0349  188.298   2.8102 25.17824 4.136170 
1 1 1   17    1    3 o  243.973   2.4014  591.994   8.2247  542.244   15.068  651.786   18.109  232.768   3.2367  255.178   3.5484 -22.40997 4.802858 
1 1 1   17    1    4 o   71.263   1.1446   50.273   1.1423   43.914   2.0613   58.177   2.5620   66.261   1.5554   76.265   1.6797 -10.00407 2.289278 
1 1 1   17    1    5 o  274.429   2.4820  752.918   9.6123  725.947   18.358  782.561   20.177  269.287   3.4087  279.571   3.6085 -10.28476 4.963938 
1 1 1   17    1    6 o   89.087   1.2398   79.264   1.5579   76.444   2.9614   82.394   3.2870   87.419   1.6938   90.756   1.8109 -3.336700 2.479602 
1 1 1   17    1    7 o  271.391   2.6778  733.867   10.181  690.680   18.567  786.299   22.542  262.625   3.5349  280.157   4.0232 -17.53235 5.355511 
1 1 1   17    1    8 o  241.667   2.5667  584.117   8.7611  552.493   16.865  618.304   18.232  234.873   3.5903  248.460   3.6691 -13.58685 5.133444 
1 1 1   17    1    9 o  139.545   1.7960  194.775   3.5380  198.058   7.3667  191.742   6.8075  140.672   2.6184  138.418   2.4591 2.254059 3.592062 
1 1 1   17    1   10 o  108.161   1.5070  117.043   2.2986  117.479   4.8138  116.644   4.3991  108.351   2.2214  107.971   2.0372 0.3802185 3.014075 
1 1 1   17    1   11 o   65.592   1.2509   43.061   1.1595   41.997   2.3439   44.102   2.2948   64.790   1.8089   66.394   1.7281 -1.604729 2.501704 
1 1 1   17    1   12 o  253.572   2.8561  639.899   9.6585  668.270   24.386  621.293   15.993  258.078   4.7244  249.065   3.2106 9.012802 5.712102 
1 1 1   17    1   13 o  222.952   2.3286  497.835   7.3410  485.505   14.595  510.314   14.770  220.172   3.3145  225.731   3.2716 -5.559830 4.657173 
1 1 1   17    1   14 o  219.855   2.3127  483.090   7.1370  499.688   15.517  468.953   13.216  223.320   3.4741  216.391   3.0537 6.929291 4.625391 
1 1 1   17    1   15 o  131.624   1.6418  173.432   3.0534  173.829   5.9658  173.015   6.2546  131.782   2.2635  131.467   2.3788 0.3154297 3.283610 
1 1 1   17    1   16 o  119.654   1.6231  143.103   2.7429  152.820   5.7108  134.123   5.2777  123.555   2.3111  115.752   2.2797 7.802803 3.246256 
1 1 1   17    1   17 o   59.402   1.4785   35.477   1.2343   38.698   2.4115   32.099   2.5283   62.181   1.9391   56.624   2.2325 5.557034 2.957078 
1 1 1   17    1   18 o  133.287   1.6605  173.961   3.0675  137.115   5.3238  224.053   7.2376  117.012   2.2749  149.562   2.4196 -32.54998 3.321088 
1 1 1   17    1   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    1   20 o   73.618   1.3148   54.421   1.3570   56.202   2.5528   52.399   2.8969   74.917   1.7038   72.319   2.0029 2.598083 2.629513 
1 1 1   17    1   21 o  143.060   1.7232  203.755   3.4502  224.852   7.7230  186.719   6.2362  149.673   2.5800  136.447   2.2852 13.22633 3.446498 
1 1 1   17    1   22 o   80.197   1.4726   64.242   1.6638   71.584   3.5635   57.812   3.1212   84.474   2.1092   75.921   2.0555 8.553535 2.945179 
1 1 1   17    1   23 o   45.839   1.4320   20.581   0.9080   26.170   2.1658   16.546   1.5636   51.063   2.1207   40.615   1.9250 10.44804 2.864051 
1 1 1   17    1   24 o   80.374   1.4279   64.695   1.6179   72.889   3.4068   57.284   3.0812   85.213   1.9990   75.536   2.0396 9.676773 2.855860 
1 1 1   17    1   25 o   45.096   1.5518   20.403   0.9877   18.893   1.8862   22.063   2.0736   43.350   2.1756   46.842   2.2134 -3.491783 3.103595 
1 1 1   17    1   26 o   77.052   1.3941   58.881   1.4837   65.956   3.5021   53.680   2.5743   80.978   2.1624   73.126   1.7602 7.852036 2.788220 
1 1 1   17    1   27 o  109.177   1.5983  119.776   2.4555  114.770   4.5896  125.537   5.2808  106.769   2.1493  111.585   2.3663 -4.816269 3.196666 
1 1 1   17    1   28 o   64.840   1.3112   42.325   1.2011   44.839   2.4177   39.844   2.3869   66.764   1.8106   62.917   1.8969 3.846661 2.622315 
1 1 1   17    1   29 o   12.044   2.8614   1.0916   0.6541  -0.2458   1.2442   2.5743   1.3793   8.6004   3.7740   15.488   4.3020 -6.887125 5.722762 
1 1 1   17    1   30 o   14.753   2.6025   1.9444   0.6247   0.0307   1.0445   4.7923   1.5544   8.3170   3.5500   21.188   3.8065 -12.87142 5.204978 
1 1 1   17    1   31 o   60.771   1.4250   37.526   1.2177   41.054   2.3931   33.872   2.4791   63.738   1.8773   57.803   2.1444 5.935192 2.850053 
1 1 1   17    1   32 o   21.660   3.3175   5.2069   1.0266   3.0689   1.9907   7.4834   2.1197   16.684   5.3094   26.635   3.9791 -9.951494 6.634932 
1 1 1   17    1   33 o   59.112   1.8081   35.890   1.5111   35.758   2.9768   36.025   3.0689   59.023   2.5217   59.201   2.5920 -0.1771164 3.616243 
1 1 1   17    1   34 o   16.160   3.8867   2.9219   1.0706   2.4607   2.3685   3.3024   1.9538   15.413   5.7416   16.907   5.2403 -1.494446 7.773467 
1 1 1   17    1   35 f   52.112   1.4893   27.821   1.0966   26.932   2.2180   28.689   2.1688   51.256   2.1637   52.969   2.0473 -1.713753 2.978698 
1 1 1   17    1   36 o   36.388   2.0438   13.847   1.0419   11.170   1.9323   16.979   2.2610   32.544   2.9688   40.232   2.8099 -7.688591 4.087695 
1 1 1   17    1   37 f   23.396   3.6351   6.6668   1.1682   6.0150   2.4607   7.2561   2.2241   21.885   5.5987   24.907   4.6378 -3.021740 7.270174 
1 1 1   17    1   38 o   44.178   1.9873   20.743   1.1895   20.656   2.8355   20.807   2.0490   43.662   3.2471   44.693   2.2923 -1.031536 3.974681 
1 1 1   17    2    0 o   68.582   1.2034   47.184   1.1560   38.265   2.2364   56.728   2.3931   61.852   1.8079   75.311   1.5888 -13.45951 2.406804 
1 1 1   17    2    1 o  324.317   3.0055  1052.13   13.747  1030.72   26.198  1075.77   28.923  320.865   4.0824  327.770   4.4121 -6.904755 6.011020 
1 1 1   17    2    2 o  124.110   1.4996  153.875   2.6283  161.261   5.4804  147.069   5.0504  126.967   2.1582  121.253   2.0826 5.714470 2.999163 
1 1 1   17    2    3 o  125.826   1.6191  157.781   2.8626  167.620   6.2300  149.416   5.2961  129.439   2.4065  122.214   2.1667 7.225754 3.238245 
1 1 1   17    2    4 o  156.944   1.7224  246.088   3.8174  234.350   7.3329  258.834   7.9626  153.048   2.3956  160.841   2.4753 -7.793610 3.444720 
1 1 1   17    2    5 f  162.063   1.7362  262.352   3.9732  279.020   8.3036  247.059   7.6186  166.990   2.4863  157.137   2.4242 9.852631 3.472483 
1 1 1   17    2    6 o  229.466   2.3372  527.156   7.5831  527.161   15.001  527.152   15.335  229.470   3.2685  229.462   3.3416 0.7858276E-02 4.674342 
1 1 1   17    2    7 o   40.036   1.3113   15.659   0.7262   19.756   1.7326   12.703   1.2503   44.438   1.9495   35.635   1.7543 8.803555 2.622605 
1 1 1   17    2    8 o   51.012   1.3320   26.170   0.9273   37.165   2.0244   16.878   1.7111   60.953   1.6607   41.072   2.0831 19.88142 2.664011 
1 1 1   17    2    9 o  118.438   1.6717  139.088   2.7654  154.924   6.2577  126.548   4.9551  124.418   2.5148  112.459   2.2031 11.95953 3.343304 
1 1 1   17    2   10 o  272.329   2.7663  741.078   10.609  704.172   19.888  783.273   22.739  265.106   3.7510  279.552   4.0670 -14.44617 5.532685 
1 1 1   17    2   11 o  407.870   3.6263  1670.02   20.917  1658.25   41.638  1681.90   42.031  406.428   5.1224  409.312   5.1344 -2.884460 7.252635 
1 1 1   17    2   12 o  114.821   2.2172  131.183   3.5735  119.992   6.5434  144.648   7.8735  109.468   2.9887  120.174   3.2759 -10.70552 4.434397 
1 1 1   17    2   13 o  132.955   1.9305  176.795   3.6255  171.374   6.9949  182.627   7.5264  130.844   2.6730  135.066   2.7862 -4.221573 3.861065 
1 1 1   17    2   14 o  115.533   1.5361  133.328   2.5047  126.514   4.7770  140.839   5.2654  112.437   2.1243  118.628   2.2193 -6.190788 3.072104 
1 1 1   17    2   15 o   25.034   1.8117   6.2750   0.6412   6.3191   1.2687   6.2300   1.2964   25.123   2.5250   24.944   2.5985 0.1785908 3.623301 
1 1 1   17    2   16 o  155.489   1.9254  239.538   4.1694  217.261   7.3943  268.339   9.5601  147.305   2.5099  163.672   2.9205 -16.36635 3.850799 
1 1 1   17    2   17 o   70.019   1.3487   48.330   1.3175   59.204   3.0136   39.884   2.3409   76.909   1.9592   63.128   1.8541 13.78111 2.697410 
1 1 1   17    2   18 o   66.537   1.3406   44.291   1.2496   44.636   2.7218   43.997   2.3101   66.771   2.0381   66.302   1.7421 0.4692154 2.681243 
1 1 1   17    2   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    2   20 o  179.014   1.9049  321.741   4.8155  297.738   9.5201  346.309   9.7444  172.238   2.7637  185.790   2.6224 -13.55200 3.809837 
1 1 1   17    2   21 o  106.374   1.5213  112.886   2.2562  119.193   5.0811  107.849   4.0581  109.009   2.3306  103.739   1.9559 5.270683 3.042574 
1 1 1   17    2   22 o   98.492   1.4185   97.616   1.9652  104.531   3.8216   90.295   4.0458  102.114   1.8712   94.871   2.1323 7.242691 2.836924 
1 1 1   17    2   23 o   80.497   1.4910   65.209   1.6895   73.172   3.4068   57.376   3.3515   85.400   1.9946   75.593   2.2168 9.806892 2.982091 
1 1 1   17    2   24 o   35.887   1.8393   13.129   0.9059   14.306   1.6435   11.683   2.0183   37.738   2.1775   34.037   2.9649 3.701099 3.678627 
1 1 1   17    2   25 o   88.484   1.3150   78.591   1.6436   84.495   3.3546   72.920   3.2225   91.747   1.8282   85.220   1.8907 6.526962 2.630018 
1 1 1   17    2   26 o   97.917   1.4822   96.531   2.0388   94.455   4.3346   98.375   3.8492   96.884   2.2370   98.950   1.9450 -2.065224 2.964340 
1 1 1   17    2   27 o   86.374   1.4169   74.638   1.7218   67.569   3.1918   82.919   3.7386   81.971   1.9469   90.776   2.0592 -8.805275 2.833896 
1 1 1   17    2   28 o   32.604   2.0726   11.224   0.8908   8.5033   2.0337   13.345   1.5852   28.835   3.5263   36.373   2.1790 -7.537979 4.145236 
1 1 1   17    2   29 o   24.755   2.2807   6.2153   0.7855   4.6541   1.4285   8.1224   1.7449   21.308   3.3519   28.201   3.0937 -6.892439 4.561373 
1 1 1   17    2   30 o   41.882   1.6563   17.673   0.9732   19.707   2.1535   15.996   1.7756   44.037   2.4451   39.727   2.2348 4.310116 3.312505 
1 1 1   17    2   31 o   42.773   1.6645   18.600   1.0068   18.773   2.0275   18.429   1.9999   42.970   2.3592   42.577   2.3485 0.3924026 3.328905 
1 1 1   17    2   32 o   34.347   2.2738   12.107   1.0952   10.331   1.9937   14.273   2.4299   31.600   3.1546   37.094   3.2754 -5.493523 4.547507 
1 1 1   17    2   33 o   27.741   2.5666   8.1858   0.9915   6.6478   1.9876   9.7167   1.9784   24.972   3.9797   30.510   3.2422 -5.538321 5.133191 
1 1 1   17    2   34 o   22.906   3.1016   6.5910   0.9308   2.6634   2.2364   9.3911   1.5944   15.672   5.6112   30.141   2.6449 -14.46872 6.203278 
1 1 1   17    2   35 o   76.698   1.5837   60.317   1.7133   62.970   3.6157   57.929   3.2563   78.232   2.3109   75.163   2.1662 3.068733 3.167417 
1 1 1   17    2   36 o   46.754   1.9414   22.913   1.2809   24.250   2.5405   21.553   2.5835   48.214   2.6346   45.293   2.8520 2.921165 3.882705 
1 1 1   17    2   37 o   31.905   2.6256   10.934   1.1532   9.5355   1.9753   12.896   2.7709   29.778   3.3167   34.031   4.0712 -4.253321 5.251194 
1 1 1   17    2   38 o   17.979   3.6271   4.0875   1.0351   2.5283   2.2333   5.4344   1.9292   14.707   5.5545   21.252   4.6660 -6.544383 7.254245 
1 1 1   17    3    0 o  267.448   2.4440  713.823   9.2191  770.457   19.550  663.284   17.446  277.454   3.5231  257.443   3.3883 20.01147 4.888057 
1 1 1   17    3    1 o   89.522   1.3647   79.736   1.7185   72.745   3.1826   87.942   3.7355   85.280   1.8660   93.764   1.9920 -8.484177 2.729436 
1 1 1   17    3    2 o  109.985   1.2584  119.927   1.9405  136.781   4.3192  106.177   3.5236  116.939   1.8468  103.031   1.7100 13.90724 2.516863 
1 1 1   17    3    3 o   67.534   1.2919   45.546   1.2313   50.150   2.5682   41.306   2.3654   70.808   1.8135   64.261   1.8405 6.546516 2.583828 
1 1 1   17    3    4 o  220.361   2.2086  485.060   6.8709  453.015   13.145  520.154   14.395  212.753   3.0893  227.969   3.1573 -15.21664 4.417272 
1 1 1   17    3    5 o  132.606   1.5881  175.585   2.9730  163.326   5.6893  189.002   6.2269  127.768   2.2264  137.443   2.2653 -9.675339 3.176236 
1 1 1   17    3    6 o  102.334   1.4742  102.184   2.0793  126.923   5.0289   84.744   3.5451  112.630   2.2325   92.038   1.9259 20.59161 2.948376 
1 1 1   17    3    7 o   80.800   1.2800   65.016   1.4555   70.779   3.1488   60.064   2.7064   84.113   1.8718   77.487   1.7464 6.626076 2.559936 
1 1 1   17    3    8 o  231.027   2.4085  534.097   7.8633  504.861   15.317  564.940   16.159  224.535   3.4108  237.520   3.4015 -12.98538 4.817080 
1 1 1   17    3    9 o  249.074   2.5186  620.063   8.8338  597.113   16.601  646.164   18.881  244.177   3.3994  253.971   3.7171 -9.794128 5.037105 
1 1 1   17    3   10 o  186.370   2.1020  347.427   5.5164  353.983   11.726  341.603   10.417  188.017   3.1183  184.723   2.8197 3.294373 4.204067 
1 1 1   17    3   11 o  135.004   1.6356  181.643   3.0653  189.217   6.9857  175.721   5.4620  137.490   2.5404  132.518   2.0609 4.971970 3.271238 
1 1 1   17    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    3   13 o  205.093   2.4985  416.272   6.9492  391.790   11.704  452.051   17.105  197.814   2.9584  212.371   4.0271 -14.55681 4.996983 
1 1 1   17    3   14 o  188.128   2.0278  354.288   5.3926  361.233   11.025  347.640   10.555  189.929   2.9025  186.327   2.8325 3.601685 4.055556 
1 1 1   17    3   15 o   70.876   1.4308   50.530   1.4040   66.269   2.9768   36.480   2.6573   81.380   1.8289   60.371   2.2008 21.00909 2.861531 
1 1 1   17    3   16 o  221.762   2.1964  491.914   6.8725  513.730   14.469  472.178   13.090  226.424   3.1951  217.099   3.0147 9.325592 4.392869 
1 1 1   17    3   17 o   95.757   1.3908   91.792   1.8831   90.117   3.7786   93.456   3.7540   94.885   1.9911   96.630   1.9425 -1.744171 2.781672 
1 1 1   17    3   18 o  150.954   1.6702  228.299   3.5617  225.666   7.2868  230.818   6.9673  150.096   2.4274  151.813   2.2947 -1.717117 3.340323 
1 1 1   17    3   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    3   20 o   51.414   1.2959   26.283   0.9354   22.204   1.7234   31.125   2.0459   47.084   1.8301   55.745   1.8351 -8.661446 2.591716 
1 1 1   17    3   21 f   48.117   1.4119   22.609   0.9302   32.806   2.2211   15.262   1.6005   57.215   1.9410   39.019   2.0509 18.19548 2.823772 
1 1 1   17    3   22 o   91.768   1.4435   84.504   1.8701   85.712   3.6372   83.227   3.8492   92.453   1.9671   91.084   2.1130 1.369507 2.886901 
1 1 1   17    3   23 o   81.952   1.4446   66.895   1.6609   74.742   3.6772   60.432   3.0290   86.290   2.1307   77.615   1.9513 8.674911 2.889203 
1 1 1   17    3   24 o   88.811   1.3919   77.965   1.7225   93.075   3.9721   66.395   3.0413   96.277   2.0628   81.345   1.8694 14.93168 2.783850 
1 1 1   17    3   25 o   78.740   1.3735   62.353   1.5230   70.533   3.1119   54.513   2.9829   83.820   1.8563   73.661   2.0248 10.15876 2.746921 
1 1 1   17    3   26 o   41.231   1.8411   16.911   1.0573   21.784   2.3962   13.062   1.8924   46.477   2.5778   35.984   2.6294 10.49320 3.682238 
1 1 1   17    3   27 o   45.984   1.5898   21.337   1.0302   22.057   1.9907   20.564   2.1350   46.808   2.1264   45.160   2.3638 1.647446 3.179526 
1 1 1   17    3   28 o   39.121   1.9454   15.665   1.0563   11.916   2.0675   19.581   2.1596   34.234   3.0196   44.008   2.4537 -9.773190 3.890794 
1 1 1   17    3   29 o   56.063   1.5141   31.656   1.1967   28.278   2.2671   35.432   2.5344   52.905   2.1427   59.222   2.1398 -6.316669 3.028122 
1 1 1   17    3   30 o   31.948   1.9731   10.409   0.8903   9.7505   1.7142   11.121   1.8524   30.902   2.7735   32.994   2.8072 -2.091492 3.946273 
1 1 1   17    3   31 o   80.903   1.5450   66.721   1.7496   71.031   3.3178   61.913   3.7018   83.783   1.9800   78.022   2.3722 5.761208 3.089952 
1 1 1   17    3   32 o   38.733   1.8301   15.394   0.9853   14.958   2.1811   15.753   1.7971   38.134   2.8598   39.333   2.2845 -1.199413 3.660257 
1 1 1   17    3   33 o   78.144   1.6064   61.999   1.7426   58.924   3.0935   65.965   3.9905   76.105   2.0324   80.183   2.4884 -4.078407 3.212886 
1 1 1   17    3   34 o   15.176   3.8483   1.9762   1.2049   3.7816   2.0214  -0.6881   2.9829   17.995   5.2774   12.358   5.6025 5.636459 7.696667 
1 1 1   17    3   35 f   48.841   1.7101   24.616   1.1811   24.597   2.3777   24.634   2.3470   48.812   2.4356   48.870   2.4013 -0.5802155E-01 3.420294 
1 1 1   17    3   36 o   12.097   3.4480   0.4216   0.9120  -1.2534   1.4623   3.1979   2.4238   7.7974   3.6604   16.397   5.8444 -8.599347 6.896060 
1 1 1   17    3   37 o   14.747   3.8557   2.0444   1.1682   3.3085   1.7787  -0.3748   3.4038   16.573   4.9729   12.921   5.8937 3.652040 7.711370 
1 1 1   17    3   38 f   51.982   1.8160   28.461   1.3308   27.777   2.7587   29.098   2.5713   51.251   2.6913   52.712   2.4390 -1.461254 3.632033 
1 1 1   17    4    0 o  304.305   2.8966  927.036   12.460  886.499   24.610  968.610   25.240  297.564   4.1352  311.046   4.0572 -13.48264 5.793171 
1 1 1   17    4    1 o  413.574   3.5828  1713.18   20.939  1694.84   40.827  1732.49   42.986  411.318   4.9629  415.830   5.1688 -4.511932 7.165658 
1 1 1   17    4    2 o  331.355   3.0693  1099.50   14.360  1100.87   29.706  1098.22   27.795  331.540   4.4800  331.171   4.1965 0.3684082 6.138539 
1 1 1   17    4    3 o  167.262   1.7356  278.035   4.0682  256.453   7.4004  304.383   9.0347  160.106   2.3111  174.417   2.5900 -14.31108 3.471191 
1 1 1   17    4    4 o  127.786   1.4577  162.371   2.6188  146.722   4.8323  180.885   5.7170  121.107   1.9950  134.466   2.1258 -13.35919 2.915347 
1 1 1   17    4    5 o   24.174   1.7882   5.4375   0.5622   9.8242   1.5329   2.8969   0.8878   31.334   2.4461   17.014   2.6090 14.31978 3.576334 
1 1 1   17    4    6 o  118.056   1.5103  139.048   2.4982  134.590   4.5865  144.381   5.4866  115.988   1.9771  120.124   2.2837 -4.136070 3.020660 
1 1 1   17    4    7 o   67.583   1.2294   44.723   1.1518   36.649   1.9968   55.729   2.7218   60.529   1.6495   74.638   1.8233 -14.10880 2.458710 
1 1 1   17    4    8 o  118.688   2.0176   0.0000   0.0000  ?   ?   140.937   4.7892  ?   ?   118.688   2.0176      ?      ? 
1 1 1   17    4    9 f  175.269   1.9228  308.246   4.7419  292.946   9.8734  322.385   9.1238  171.063   2.8859  179.475   2.5418 -8.411530 3.845672 
1 1 1   17    4   10 f  120.231   1.4875  144.633   2.5288  140.608   5.0074  148.740   5.1087  118.541   2.1121  121.921   2.0951 -3.380142 2.974940 
1 1 1   17    4   11 o  174.284   1.8527  300.521   4.5128  348.371   10.233  262.770   8.0732  186.542   2.7428  162.026   2.4913 24.51546 3.705335 
1 1 1   17    4   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    4   14 o  147.382   1.6145  217.025   3.3588  206.208   6.4174  228.904   7.0472  143.539   2.2354  151.226   2.3300 -7.687500 3.228942 
1 1 1   17    4   15 o   91.960   1.4011   84.674   1.8208   82.047   3.6772   87.251   3.6065   90.545   2.0306   93.375   1.9312 -2.830772 2.802286 
1 1 1   17    4   16 o  152.585   1.6606  232.760   3.5789  220.152   6.8905  246.387   7.4465  148.294   2.3233  156.877   2.3734 -8.583481 3.321199 
1 1 1   17    4   17 o   54.587   1.3496   29.805   1.0407   27.691   2.0275   32.035   2.1381   52.599   1.9274   56.575   1.8896 -3.976257 2.699146 
1 1 1   17    4   18 o   81.403   1.3779   66.504   1.5658   68.198   2.8907   64.503   3.4161   82.546   1.7510   80.261   2.1281 2.284668 2.755865 
1 1 1   17    4   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    4   20 o  194.411   2.0846  379.387   5.7281  360.966   11.213  398.625   11.710  189.586   2.9572  199.236   2.9388 -9.649704 4.169135 
1 1 1   17    4   21 o  138.635   1.6895  192.962   3.3093  202.263   6.6109  183.638   6.6263  141.994   2.3279  135.275   2.4492 6.718582 3.378995 
1 1 1   17    4   22 o  105.963   1.4155  112.341   2.1166  121.080   4.4575  104.439   4.0305  109.874   2.0284  102.052   1.9747 7.821556 2.830905 
1 1 1   17    4   23 o  116.982   1.5187  137.451   2.5097  134.507   5.1149  140.286   4.9275  115.738   2.2097  118.225   2.0839 -2.486839 3.037349 
1 1 1   17    4   24 o   37.002   1.7638   13.829   0.9059   14.282   1.6497   13.277   2.0091   37.703   2.1877   36.302   2.7672 1.401073 3.527560 
1 1 1   17    4   25 o   34.490   1.7743   12.177   0.8454   14.497   1.6374   9.7014   1.7480   37.974   2.1559   31.007   2.8187 6.967245 3.548651 
1 1 1   17    4   26 o   80.056   1.4992   64.460   1.6972   65.046   3.4099   63.879   3.3792   80.418   2.1201   79.693   2.1201 0.7248840 2.998300 
1 1 1   17    4   27 o   63.504   1.4900   39.959   1.3140   34.833   2.2979   46.805   3.0689   58.852   1.9522   68.155   2.2514 -9.303627 2.979957 
1 1 1   17    4   28 o   11.870   3.1914   0.3940   0.7388  -0.9308   1.1459   2.7986   2.0797   7.2237   3.3439   16.516   5.4368 -9.292048 6.382837 
1 1 1   17    4   29 o   43.621   1.8622   19.058   1.1089   17.612   1.8831   21.129   2.6972   41.726   2.2565   45.516   2.9630 -3.789497 3.724389 
1 1 1   17    4   30 o   57.857   1.4695   33.707   1.1833   32.281   2.1197   35.509   2.6788   56.542   1.8744   59.172   2.2636 -2.629990 2.938901 
1 1 1   17    4   31 o   43.724   1.7258   19.475   1.0607   22.742   2.2026   16.441   2.0459   47.297   2.3285   40.151   2.5478 7.146748 3.451572 
1 1 1   17    4   32 f   23.592   2.5697   5.8190   0.8562   5.3760   1.6589   6.2915   1.7695   22.657   3.6608   24.527   3.6073 -1.869373 5.139458 
1 1 1   17    4   33 o   47.366   1.7793   23.099   1.1857   20.254   2.3531   25.989   2.3900   44.349   2.6530   50.383   2.3718 -6.034843 3.558663 
1 1 1   17    4   34 o   10.586   3.5371  -1.8244   1.2483  -2.1350   2.0183  -1.3210   3.2717   8.7928   4.1906   12.379   5.6995 -3.586016 7.074211 
1 1 1   17    4   35 o   66.711   1.8295   46.210   1.7200   41.205   3.3915   51.361   3.4898   62.940   2.6942   70.482   2.4757 -7.541870 3.658933 
1 1 1   17    4   36 o   27.357   3.2043   8.5305   1.2036   9.9533   2.4914   7.2008   2.3286   29.954   4.1587   24.760   4.8760 5.194298 6.408647 
1 1 1   17    4   37 o   13.602   4.0236   1.4114   1.1774   1.5790   1.7388   1.0598   3.6465   12.701   4.8704   14.503   6.4061 -1.802057 8.047290 
1 1 1   17    4   38 o   36.295   2.2382   14.208   1.1471   13.723   2.2057   14.733   2.3900   35.714   3.0880   36.875   3.2407 -1.160286 4.476360 
1 1 1   17    5    0 o  141.443   1.5986  198.821   3.1721  182.345   5.7938  218.757   7.0103  135.012   2.1456  147.874   2.3704 -12.86172 3.197251 
1 1 1   17    5    1 o  316.175   2.9828  1000.51   13.322  1018.81   27.547  983.368   25.799  318.964   4.3181  313.387   4.1161 5.576508 5.965621 
1 1 1   17    5    2 o  242.216   2.3272  587.304   7.9695  600.425   15.891  574.104   15.987  244.933   3.2440  239.498   3.3375 5.434586 4.654346 
1 1 1   17    5    3 o  249.656   2.4608  623.904   8.6811  622.761   16.957  625.102   17.787  249.427   3.3993  249.884   3.5590 -0.4563599 4.921556 
1 1 1   17    5    4 o  253.836   2.5256  644.957   9.0632  670.596   18.417  620.114   17.845  258.803   3.5580  248.869   3.5853 9.934174 5.051121 
1 1 1   17    5    5 o  112.104   1.5015  125.143   2.3633  149.987   5.0903  103.612   4.4114  122.442   2.0787  101.765   2.1674 20.67645 3.003100 
1 1 1   17    5    6 o   24.569   1.6762   5.7503   0.5510   9.3112   1.4131   3.4744   0.9032   30.505   2.3162   18.634   2.4235 11.87148 3.352305 
1 1 1   17    5    7 o   95.316   1.2864   90.802   1.7315   93.539   3.6035   88.271   3.3331   96.696   1.8633   93.935   1.7742 2.760841 2.572831 
1 1 1   17    5    8 o   55.576   1.2911   31.103   1.0048   27.694   2.0828   34.280   1.9415   52.612   1.9794   58.540   1.6583 -5.927132 2.582230 
1 1 1   17    5    9 f  191.269   2.0245  365.724   5.4642  379.705   11.474  353.013   10.432  194.748   2.9458  187.790   2.7777 6.957932 4.048907 
1 1 1   17    5   10 o  108.592   1.5040  118.095   2.2978  101.066   4.4544  136.240   4.7462  100.496   2.2162  116.688   2.0337 -16.19128 3.007930 
1 1 1   17    5   11 o  267.641   2.6041  717.784   9.8565  715.434   19.698  720.138   19.728  267.202   3.6859  268.080   3.6796 -0.8777771 5.208179 
1 1 1   17    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    5   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    5   14 o  116.688   1.3588  135.661   2.2316  147.149   4.8230  125.768   4.1533  121.263   1.9887  112.113   1.8523 9.150490 2.717685 
1 1 1   17    5   15 o   59.780   1.1954   35.372   1.0005   42.839   2.2333   29.313   1.8125   65.433   1.7066   54.127   1.6743 11.30635 2.390735 
1 1 1   17    5   16 o   14.207   3.2632   1.9415   0.7440   1.7787   1.7295   2.0644   1.3056   14.148   4.9474   14.266   4.2564 -0.1178522 6.526412 
1 1 1   17    5   17 o  210.019   2.0997  441.491   6.2118  452.708   13.194  431.511   11.738  212.515   3.1043  207.522   2.8282 4.992691 4.199425 
1 1 1   17    5   18 o   40.790   2.0397   16.730   1.1703   18.927   2.3624   14.574   2.3194   43.457   2.7180   38.123   3.0419 5.334042 4.079347 
1 1 1   17    5   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    5   20 o   26.748   2.1204   7.1648   0.7911   5.4774   1.4715   9.1269   1.7111   23.346   3.1515   30.150   2.8376 -6.804260 4.240719 
1 1 1   17    5   21 o   15.024   2.8295   2.2789   0.6210   3.3915   1.4162   1.4100   1.1059   17.975   4.0382   12.073   3.9646 5.901913 5.659098 
1 1 1   17    5   22 o  109.201   1.4343  119.402   2.2114  112.967   4.2363  126.431   4.6264  106.133   1.9957  112.269   2.0604 -6.136383 2.868505 
1 1 1   17    5   23 f   49.508   1.4204   24.802   0.9823   29.110   1.9569   20.460   1.9722   53.877   1.8160   45.139   2.1846 8.737949 2.840843 
1 1 1   17    5   24 o   14.117   3.3583   1.4837   0.9079   2.9368   1.4285  -1.0506   2.4914   16.669   4.2667   11.565   5.1873 5.103546 6.716609 
1 1 1   17    5   25 f   87.581   1.4321   76.802   1.7614   80.880   3.8369   73.341   3.2563   89.699   2.1388   85.462   1.9051 4.236717 2.864235 
1 1 1   17    5   26 o   31.832   1.9824   10.584   0.8490   7.1270   1.7357   13.895   1.6620   26.510   3.2736   37.153   2.2366 -10.64331 3.964741 
1 1 1   17    5   27 o   67.758   1.4110   46.266   1.3467   44.562   2.7986   47.846   2.5958   66.531   2.1032   68.985   1.8814 -2.454010 2.821933 
1 1 1   17    5   28 o   69.824   1.3458   49.087   1.3099   49.094   2.3869   49.078   2.9030   69.876   1.7080   69.773   2.0804 0.1028442 2.691675 
1 1 1   17    5   29 o   75.603   1.5168   57.709   1.6201   59.852   3.3546   55.708   3.1334   76.946   2.1799   74.259   2.1098 2.686317 3.033646 
1 1 1   17    5   30 o   76.419   1.4909   58.502   1.5957   50.525   2.8815   68.401   3.5758   70.673   2.0386   82.164   2.1760 -11.49163 2.981790 
1 1 1   17    5   31 o   86.420   1.4097   75.295   1.7148   69.959   3.1949   81.479   3.7018   83.166   1.9208   89.675   2.0640 -6.508133 2.819477 
1 1 1   17    5   32 o   56.674   1.5769   32.752   1.2602   30.336   2.5436   35.125   2.4975   54.552   2.3314   58.796   2.1239 -4.243553 3.153775 
1 1 1   17    5   33 o   98.932   1.5910  100.042   2.2210  101.462   4.3008   98.525   4.5926   99.744   2.1559   98.119   2.3403 1.624252 3.182003 
1 1 1   17    5   34 o   43.450   2.0702   19.719   1.2064   20.045   2.0521   19.255   2.9276   44.205   2.3211   42.695   3.4285 1.509453 4.140336 
1 1 1   17    5   35 o   30.391   2.1490   9.6357   0.9163   11.480   2.0152   8.0978   1.6804   33.030   3.0506   27.751   3.0276 5.278811 4.297942 
1 1 1   17    5   36 o   33.514   2.5243   12.121   1.1866   14.570   2.5160   9.9348   2.2456   36.818   3.4167   30.210   3.7167 6.608120 5.048551 
1 1 1   17    5   37 o   16.434   3.8345   3.2442   1.0133   4.0151   2.3654   2.6665   1.7725   17.820   5.7983   15.048   5.0193 2.771908 7.668947 
1 1 1   17    5   38 o   65.013   1.6198   43.803   1.4807   48.215   3.2256   40.059   2.7371   67.926   2.3744   62.100   2.2038 5.825840 3.239503 
1 1 1   17    6    0 o   95.499   1.3032   91.184   1.7593   88.492   3.4406   94.000   3.6004   94.058   1.8290   96.941   1.8570 -2.882706 2.606467 
1 1 1   17    6    1 o  461.616   4.1841  2136.63   27.312  2111.86   54.030  2161.94   55.231  458.918   5.8867  464.314   5.9476 -5.396149 8.368256 
1 1 1   17    6    2 o  354.565   3.2959  1259.41   16.526  1275.22   33.285  1243.82   32.821  356.774   4.6647  352.355   4.6574 4.419098 6.591744 
1 1 1   17    6    3 o   31.657   1.6185   10.035   0.7139   12.776   1.5206   7.6093   1.3455   35.737   2.1276   27.578   2.4395 8.159222 3.236959 
1 1 1   17    6    4 o  111.746   1.4427  124.906   2.2707  124.582   4.3131  125.267   4.7954  111.595   1.9325  111.897   2.1428 -0.3016129 2.885460 
1 1 1   17    6    5 o  159.721   1.7460  254.293   3.9060  243.447   7.1424  267.384   8.6200  155.984   2.2895  163.458   2.6368 -7.473816 3.492026 
1 1 1   17    6    6 o   67.715   1.2158   45.962   1.1607   43.281   2.3716   48.531   2.2733   65.777   1.8028   69.654   1.6318 -3.877510 2.431629 
1 1 1   17    6    7 o  132.116   1.4855  174.621   2.7753  171.967   5.4958  177.328   5.6064  131.102   2.0960  133.130   2.1056 -2.027390 2.970999 
1 1 1   17    6    8 f  262.091   2.5848  688.084   9.5776  661.991   18.976  714.676   19.338  257.070   3.6908  267.112   3.6199 -10.04248 5.169645 
1 1 1   17    6    9 o   61.426   1.2798   37.689   1.1102   39.964   2.3163   35.595   2.1320   63.202   1.8324   59.649   1.7871 3.553562 2.559599 
1 1 1   17    6   10 o  262.395   2.5888  685.391   9.5243  750.363   21.092  631.898   17.366  273.632   3.8541  251.158   3.4572 22.47464 5.177505 
1 1 1   17    6   11 o   97.254   1.4265   93.675   1.9439   79.144   3.5267  111.523   4.3315   88.936   1.9827  105.571   2.0515 -16.63433 2.852995 
1 1 1   17    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    6   14 o  122.191   1.5804  149.398   2.7299  146.891   5.3514  152.009   5.5726  121.146   2.2087  123.236   2.2610 -2.089851 3.160714 
1 1 1   17    6   15 o  115.689   1.4181  134.020   2.3178  126.474   4.6172  141.625   4.6541  112.415   2.0536  118.963   1.9561 -6.547485 2.836158 
1 1 1   17    6   16 o  119.966   1.5400  143.650   2.6021  152.064   5.5726  136.280   4.8814  123.247   2.2607  116.685   2.0917 6.562454 3.079969 
1 1 1   17    6   17 o  116.751   1.6876  136.299   2.7687  139.638   5.9689  133.411   5.1640  118.072   2.5277  115.429   2.2369 2.642174 3.375300 
1 1 1   17    6   18 o  133.958   1.6901  179.754   3.2016  178.895   6.3498  180.627   6.4573  133.637   2.3758  134.279   2.4044 -0.6427765 3.380189 
1 1 1   17    6   19 o   51.201   2.9880   0.0000   0.0000  ?   ?    26.312   3.0597  ?   ?    51.201   2.9880      ?      ? 
1 1 1   17    6   20 o   55.440   1.3448   30.807   1.0535   31.509   2.0767   30.084   2.1381   56.085   1.8514   54.796   1.9510 1.288498 2.689589 
1 1 1   17    6   21 o   67.490   1.3256   45.806   1.2588   49.361   2.4607   42.083   2.5774   70.189   1.7529   64.791   1.9890 5.398460 2.651187 
1 1 1   17    6   22 o   70.374   1.2657   49.667   1.2587   47.957   2.5344   51.355   2.5006   69.166   1.8321   71.582   1.7467 -2.416199 2.531306 
1 1 1   17    6   23 o   99.209   1.3358   98.750   1.8650   98.411   3.9506   99.053   3.5328   99.030   1.9946   99.388   1.7773 -0.3581314 2.671576 
1 1 1   17    6   24 o   48.279   1.3622   23.120   0.9053   25.482   2.1504   21.403   1.5636   50.363   2.1349   46.195   1.6924 4.167297 2.724370 
1 1 1   17    6   25 o  114.815   1.5096  131.983   2.4416  116.825   4.5926  149.189   5.2132  107.806   2.1300  121.824   2.1396 -14.01797 3.019119 
1 1 1   17    6   26 o   31.767   1.7536   10.164   0.7869   10.577   1.6343   9.7812   1.5176   32.384   2.5234   31.151   2.4358 1.232811 3.507227 
1 1 1   17    6   27 o   48.057   1.5297   23.093   1.0125   24.548   2.3777   22.014   1.7633   49.324   2.4103   46.790   1.8843 2.534103 3.059426 
1 1 1   17    6   28 o   60.880   1.4715   37.290   1.2629   35.651   2.3869   39.131   2.6819   59.480   2.0065   62.280   2.1531 -2.800003 2.943080 
1 1 1   17    6   29 o   44.796   1.6243   20.254   1.0261   22.472   2.1688   18.263   1.9476   47.115   2.3016   42.477   2.2926 4.638554 3.248603 
1 1 1   17    6   30 o   17.632   3.4662   3.4352   0.9079   4.0059   1.6343   2.7218   2.0429   19.159   4.3615   16.104   5.3884 3.054983 6.932408 
1 1 1   17    6   31 o   22.890   3.0858   5.7393   0.9452   6.3375   1.6865   4.9766   2.1504   24.725   3.4105   21.055   5.1436 3.670307 6.171525 
1 1 1   17    6   32 o   26.639   2.4662   7.8452   0.8244   11.671   1.6865   4.1871   1.6128   33.783   2.4961   19.495   4.2542 14.28842 4.932387 
1 1 1   17    6   33 o   46.802   1.6616   22.177   1.0712   20.573   1.8555   24.367   2.5344   44.947   2.0641   48.657   2.6043 -3.710148 3.323111 
1 1 1   17    6   34 o   37.183   2.1629   14.586   1.0992   15.593   1.9692   13.314   2.4883   38.900   2.5310   35.465   3.5081 3.435276 4.325864 
1 1 1   17    6   35 o   21.307   2.8881   5.0331   0.8450   7.5479   1.8831   2.9860   1.5329   26.536   3.5482   16.078   4.5578 10.45813 5.776114 
1 1 1   17    6   36 o   18.095   3.5304   3.9708   0.9838   5.2470   1.8770   2.5651   2.0675   21.198   4.5582   14.992   5.3923 6.205582 7.060741 
1 1 1   17    6   37 o   24.049   3.3805   7.1595   1.1092   9.8058   2.0767   4.1257   2.3808   30.093   3.4504   18.004   5.8142 12.08861 6.760902 
1 1 1   17    6   38 o   15.076   3.6840   2.2816   1.1504  -0.9923   3.2778   4.0520   1.7725   11.977   5.5870   18.174   4.8034 -6.196091 7.367948 
1 1 1   17    7    0 o  200.161   2.1198  398.068   5.9423  366.118   10.777  437.342   13.246  191.280   2.8170  209.042   3.1684 -17.76154 4.239561 
1 1 1   17    7    1 o  138.513   1.7419  191.923   3.4116  197.195   6.9151  186.790   6.7338  140.390   2.4628  136.636   2.4641 3.754028 3.483887 
1 1 1   17    7    2 o  309.486   3.0408  959.290   13.307  985.663   26.929  933.528   26.306  313.691   4.2923  305.281   4.3084 8.410675 6.081634 
1 1 1   17    7    3 o  151.788   1.7219  228.510   3.6669  264.579   8.1224  198.826   6.6847  162.609   2.4975  140.967   2.3710 21.64238 3.443719 
1 1 1   17    7    4 o   78.397   1.2445   61.572   1.3763   58.810   2.8170   64.211   2.6911   76.674   1.8370   80.120   1.6794 -3.445526 2.488971 
1 1 1   17    7    5 o  157.261   1.7074  247.176   3.7911  256.496   7.9135  238.605   7.2776  160.101   2.4714  154.421   2.3564 5.679947 3.414737 
1 1 1   17    7    6 o  139.121   1.7448  184.928   3.2700  249.145   8.5555  145.198   5.2931  157.777   2.7113  120.465   2.1969 37.31192 3.489630 
1 1 1   17    7    7 o  100.008   1.3997  100.001   1.9782   97.266   3.8431  102.903   4.0765   98.601   1.9488  101.416   2.0098 -2.815514 2.799498 
1 1 1   17    7    8 o  132.542   1.4996  175.555   2.8073  188.544   5.8214  163.458   5.4221  137.271   2.1204  127.813   2.1211 9.457855 2.999200 
1 1 1   17    7    9 o  271.008   2.6017  732.856   9.9031  779.937   21.608  693.024   18.281  278.983   3.8727  263.033   3.4751 15.95001 5.203312 
1 1 1   17    7   10 o  197.351   2.0322  389.485   5.6495  398.868   11.996  381.134   10.678  199.583   3.0053  195.118   2.7364 4.465149 4.064416 
1 1 1   17    7   11 o  276.203   2.6832  764.529   10.481  763.247   21.031  765.803   20.893  275.970   3.8104  276.436   3.7789 -0.4665833 5.366484 
1 1 1   17    7   12 o   67.389   2.4274   45.123   2.2794   49.180   5.1855   41.942   4.0673   70.061   3.7007   64.718   3.1424 5.343018 4.854886 
1 1 1   17    7   13 f  116.503   1.4584  135.450   2.3948  128.041   4.5128  143.828   5.1026  113.120   1.9947  119.885   2.1281 -6.765778 2.916785 
1 1 1   17    7   14 o  100.409   1.4750  100.901   2.0889   90.129   4.0673  112.275   4.2947   94.897   2.1430  105.921   2.0273 -11.02364 2.950001 
1 1 1   17    7   15 o  177.946   1.8722  316.814   4.7049  308.604   9.0655  325.672   9.7812  175.557   2.5819  180.335   2.7120 -4.777405 3.744465 
1 1 1   17    7   16 o  174.547   1.9513  302.466   4.7379  280.197   8.4050  331.238   10.860  167.274   2.5123  181.820   2.9863 -14.54622 3.902562 
1 1 1   17    7   17 o   16.056   3.3611   2.2021   0.9918   4.4605   1.7879  -0.6113   2.2272   20.666   4.4529   11.446   5.0357 9.220429 6.722127 
1 1 1   17    7   18 f  106.953   1.6144  114.668   2.4379  117.627   4.7677  111.572   4.9889  108.373   2.1997  105.534   2.3637 2.838646 3.228864 
1 1 1   17    7   19 o   27.429   2.3703   7.7586   0.8798   6.2177   1.9446   9.0317   1.6067   24.853   3.9122   30.006   2.6772 -5.153242 4.740545 
1 1 1   17    7   20 o   40.820   1.3786   16.287   0.7504   18.807   1.9507   14.712   1.2196   43.310   2.2521   38.331   1.5909 4.978951 2.757286 
1 1 1   17    7   21 o   33.614   1.6204   11.338   0.7703   11.495   1.5514   11.182   1.5299   33.846   2.2918   33.382   2.2914 0.4644661 3.240826 
1 1 1   17    7   22 o   41.177   1.5575   17.103   0.8993   15.667   1.8770   18.423   1.7265   39.498   2.3760   42.857   2.0142 -3.358341 3.114919 
1 1 1   17    7   23 o   17.326   3.3227   3.1238   0.8201   3.5635   1.8985   2.7894   1.4438   18.372   5.0239   16.280   4.3500 2.092299 6.645446 
1 1 1   17    7   24 o   84.000   1.3866   70.641   1.6423   66.146   3.0996   75.706   3.4929   81.175   1.9092   86.825   2.0114 -5.649940 2.773283 
1 1 1   17    7   25 o   57.097   1.3747   32.917   1.1017   36.572   2.1627   29.123   2.2456   60.364   1.7914   53.831   2.0858 6.532757 2.749478 
1 1 1   17    7   26 o   24.565   2.6984   6.3087   0.8850   8.7613   1.8893   4.1472   1.6650   29.391   3.2140   19.739   4.3355 9.652575 5.396876 
1 1 1   17    7   27 o   24.138   2.8592   6.2022   0.9093   2.3808   1.6159   11.121   2.0797   15.189   4.7773   33.088   3.1428 -17.89926 5.718377 
1 1 1   17    7   28 o   55.762   1.6008   31.368   1.2534   30.883   2.3347   31.930   2.7064   55.333   2.1097   56.191   2.4083 -0.8575745 3.201634 
1 1 1   17    7   29 o   53.917   1.4614   29.406   1.1119   31.033   2.1965   27.737   2.2518   55.452   1.9805   52.382   2.1494 3.070244 2.922738 
1 1 1   17    7   30 o   64.405   1.6333   42.214   1.4815   39.236   3.0290   45.066   2.9000   62.121   2.4380   66.689   2.1742 -4.568287 3.266645 
1 1 1   17    7   31 o   47.189   1.9842   22.836   1.3137   22.739   2.8262   22.920   2.4545   47.010   3.0060   47.368   2.5909 -0.3586082 3.968473 
1 1 1   17    7   32 o   91.017   1.5507   83.996   1.9804   88.722   4.3346   80.019   3.6465   93.268   2.3237   88.766   2.0540 4.502792 3.101370 
1 1 1   17    7   33 o   87.902   1.8143   79.567   2.2329   80.572   4.1533   78.397   4.8292   88.709   2.3410   87.096   2.7723 1.613350 3.628513 
1 1 1   17    7   34 o   32.820   2.7084   11.495   1.2546   10.531   2.3992   12.552   2.6296   31.385   3.8223   34.256   3.8382 -2.870741 5.416798 
1 1 1   17    7   35 o   14.637   3.4032   2.3040   0.8747   1.0414   1.7603   3.5512   1.7388   11.884   4.7956   17.390   4.8300 -5.505725 6.806348 
1 1 1   17    7   36 o   51.406   1.6299   27.417   1.1818   25.624   2.3900   29.172   2.3378   49.660   2.4064   53.152   2.1992 -3.491554 3.259892 
1 1 1   17    7   37 o   11.596   3.3235   0.3602   0.9175  -1.4254   1.6251   2.6757   2.1074   8.0937   3.8154   15.099   5.4428 -7.005182 6.646960 
1 1 1   17    7   38 o   21.775   4.3873   6.0832   1.2111   7.9042   4.2762   5.3637   1.6896   22.027   7.7718   21.522   4.0734 0.5048161 8.774538 
1 1 1   17    8    0 o  108.512   1.5072  116.921   2.2966  132.253   5.0596  104.178   4.2056  114.977   2.2003  102.048   2.0606 12.92826 3.014489 
1 1 1   17    8    1 o  118.039   1.4549  139.311   2.4253  137.014   4.6817  141.779   5.0319  117.032   2.0002  119.046   2.1134 -2.014938 2.909878 
1 1 1   17    8    2 o  180.163   2.0152  324.847   5.1330  324.941   10.122  324.750   10.414  180.192   2.8087  180.135   2.8906 0.5690002E-01 4.030478 
1 1 1   17    8    3 o  404.243   3.6606  1636.19   20.893  1561.80   40.040  1717.37   43.690  394.671   5.0726  413.815   5.2789 -19.14383 7.321110 
1 1 1   17    8    4 o  260.543   2.5717  676.824   9.4308  625.680   17.556  736.183   20.377  249.968   3.5117  271.118   3.7579 -21.15034 5.143336 
1 1 1   17    8    5 o   71.264   1.1428   50.941   1.1432   48.651   2.4177   52.995   2.1688   69.739   1.7334   72.789   1.4898 -3.049973 2.285638 
1 1 1   17    8    6 o  182.727   1.9487  334.112   5.0058  335.453   10.700  332.934   9.4065  183.061   2.9225  182.393   2.5786 0.6682587 3.897439 
1 1 1   17    8    7 o  204.323   2.0183  417.485   5.8174  428.037   12.217  407.894   11.105  206.777   2.9542  201.868   2.7506 4.909332 4.036509 
1 1 1   17    8    8 o  206.851   2.1787  426.976   6.3517  396.761   11.944  461.294   13.566  199.069   3.0000  214.634   3.1602 -15.56551 4.357394 
1 1 1   17    8    9 o  144.760   1.6832  209.566   3.4434  199.072   6.7031  220.652   7.0810  141.036   2.3764  148.484   2.3844 -7.447586 3.366401 
1 1 1   17    8   10 o  190.664   1.9900  363.157   5.3403  378.089   11.449  350.103   10.009  194.318   2.9460  187.010   2.6759 7.308548 3.979922 
1 1 1   17    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    8   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    8   13 o   56.172   1.3247   31.574   1.0489   35.543   2.1627   27.835   2.0367   59.602   1.8143   52.743   1.9308 6.858757 2.649466 
1 1 1   17    8   14 o  162.323   2.4016   0.0000   0.0000  ?   ?   263.771   7.7967  ?   ?   162.323   2.4016      ?      ? 
1 1 1   17    8   15 o   92.817   1.3888   86.234   1.8204   92.980   3.7018   79.706   3.5819   96.391   1.9202   89.243   2.0069 7.148369 2.777513 
1 1 1   17    8   16 o   82.649   1.4225   67.982   1.6515   80.680   3.5758   57.084   3.0689   89.781   1.9914   75.518   2.0319 14.26302 2.845065 
1 1 1   17    8   17 o  210.947   2.1529  446.835   6.4064  424.228   13.071  468.566   12.564  205.682   3.1776  216.212   2.9056 -10.53055 4.305739 
1 1 1   17    8   18 o  222.844   2.2500  498.682   7.0781  485.726   14.518  511.008   13.812  219.988   3.2998  225.699   3.0598 -5.710571 4.500074 
1 1 1   17    8   19 o  112.104   1.4852  124.607   2.3301  143.551   5.2439  109.458   4.1933  119.682   2.1908  104.526   2.0058 15.15543 2.970337 
1 1 1   17    8   20 o   95.484   1.4479   90.968   1.9469  100.095   4.1933   83.058   3.6342   99.930   2.0981   91.039   1.9959 8.890808 2.895842 
1 1 1   17    8   21 o   35.935   1.7041   12.852   0.8571   10.340   1.5667   15.885   1.8924   32.091   2.4411   39.779   2.3786 -7.688343 3.408292 
1 1 1   17    8   22 o   81.572   1.3591   66.452   1.5620   60.346   2.9276   73.436   3.3485   77.576   1.8869   85.568   1.9566 -7.992073 2.718252 
1 1 1   17    8   23 o   44.492   1.5433   20.058   0.9554   17.922   2.0398   21.940   1.7971   42.222   2.4156   46.762   1.9216 -4.539558 3.086661 
1 1 1   17    8   24 o   85.533   1.2556   73.339   1.5174   76.523   3.1396   70.361   2.9368   87.325   1.7976   83.742   1.7535 3.582825 2.511234 
1 1 1   17    8   25 f   45.008   1.4493   20.460   0.9146   17.237   1.8155   23.731   1.8432   41.402   2.1926   48.613   1.8958 -7.211304 2.898526 
1 1 1   17    8   26 o   40.001   1.7110   16.281   0.9483   14.715   2.0644   17.612   1.7541   38.164   2.7046   41.837   2.0963 -3.673080 3.421918 
1 1 1   17    8   27 o   13.899   3.1303   1.9599   0.6942   1.6988   1.3425   2.2395   1.4377   13.128   4.3681   14.669   4.4848 -1.541100 6.260512 
1 1 1   17    8   28 o   16.626   3.1114   2.9712   0.7708   3.9813   1.5114   1.9200   1.5729   19.298   4.0457   13.953   4.7281 5.344655 6.222739 
1 1 1   17    8   29 o   16.400   3.8461   2.7110   1.0783   1.6189   2.1504   3.8093   2.1627   14.169   5.4213   18.631   5.4570 -4.461747 7.692168 
1 1 1   17    8   30 o   62.042   1.3844   39.023   1.2080   36.658   2.5068   41.223   2.3316   60.179   2.0828   63.906   1.8243 -3.727146 2.768740 
1 1 1   17    8   31 o   47.378   1.5389   22.315   1.0097   27.458   2.3962   18.570   1.7449   51.951   2.3062   42.804   2.0382 9.147148 3.077778 
1 1 1   17    8   32 o   11.901   3.4488  -0.2952   1.0688   2.3255   2.1688  -2.8416   2.1074   15.212   5.5178   8.5911   4.1389 6.620678 6.897606 
1 1 1   17    8   33 o   50.045   1.8204   25.773   1.2823   25.903   2.7187   25.657   2.4269   50.085   2.7141   50.005   2.4266 0.7947922E-01 3.640720 
1 1 1   17    8   34 o   60.085   1.7930   37.366   1.5129   41.902   3.0044   32.766   3.0474   63.899   2.3509   56.271   2.7078 7.628345 3.585937 
1 1 1   17    8   35 o   35.260   2.3855   13.150   1.1786   15.999   2.5989   10.786   2.1565   38.737   3.3546   31.783   3.3926 6.953682 4.771040 
1 1 1   17    8   36 o   13.651   3.7981   0.9452   1.2394   3.8830   2.5467  -1.8401   2.4146   17.464   6.0133   9.8374   4.6414 7.626460 7.596180 
1 1 1   17    8   37 o   41.050   2.3403   18.293   1.3446   21.384   2.7187   15.268   2.6604   44.739   3.0384   37.360   3.5604 7.379139 4.680642 
1 1 1   17    8   38 o   36.116   3.0407   15.264   1.4475   13.120   3.3915   16.859   2.5252   32.799   5.1701   39.432   3.2019 -6.633682 6.081332 
1 1 1   17    9    0 o  158.607   1.7887  251.792   4.0104  245.081   8.0578  258.441   7.9841  156.501   2.5744  160.713   2.4840 -4.212601 3.577361 
1 1 1   17    9    1 o  252.110   2.5330  629.611   8.9103  711.042   20.303  565.923   15.879  266.461   3.8097  237.759   3.3393 28.70157 5.066078 
1 1 1   17    9    2 o  223.672   2.2800  500.850   7.2115  509.036   14.451  492.696   14.395  225.498   3.2042  221.846   3.2445 3.651749 4.559956 
1 1 1   17    9    3 o  152.329   1.6705  230.226   3.5657  258.874   7.9534  206.945   6.4635  160.842   2.4724  143.816   2.2471 17.02586 3.341026 
1 1 1   17    9    4 o  188.820   2.0485  357.140   5.4635  336.313   10.912  378.025   10.942  183.297   2.9765  194.342   2.8153 -11.04483 4.096987 
1 1 1   17    9    5 o  347.736   3.2584  1211.37   16.012  1172.76   31.122  1252.28   32.981  342.044   4.5495  353.428   4.6659 -11.38391 6.516747 
1 1 1   17    9    6 o  193.407   1.9399  368.628   5.1894  423.414   12.260  328.421   8.9979  205.658   2.9808  181.156   2.4835 24.50279 3.879756 
1 1 1   17    9    7 o  110.860   1.3943  119.765   2.0937  142.467   5.2900  104.893   3.4652  119.321   2.2167  102.398   1.6920 16.92302 2.788669 
1 1 1   17    9    8 o  209.067   2.0925  435.981   6.1613  470.562   13.237  405.869   11.526  216.785   3.0531  201.348   2.8622 15.43694 4.184937 
1 1 1   17    9    9 o  224.634   2.2422  504.077   7.0913  528.417   15.200  482.792   13.293  229.689   3.3089  219.578   3.0268 10.11119 4.484460 
1 1 1   17    9   10 o  263.798   3.4144   0.0000   0.0000  ?   ?   697.119   18.014  ?   ?   263.798   3.4144      ?      ? 
1 1 1   17    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    9   13 o  173.411   1.8256  300.903   4.4746  292.313   8.7275  309.940   9.1822  170.874   2.5538  175.947   2.6094 -5.072250 3.651115 
1 1 1   17    9   14 o  215.461   2.1400  464.651   6.5139  433.404   12.657  497.786   13.422  208.001   3.0424  222.920   3.0104 -14.91884 4.280062 
1 1 1   17    9   15 o  253.266   2.5538  643.550   9.1054  635.802   19.191  650.545   17.326  251.777   3.8111  254.756   3.4005 -2.979401 5.107623 
1 1 1   17    9   16 o  225.281   2.2794  509.028   7.2571  493.876   14.635  523.932   14.395  221.941   3.2970  228.621   3.1483 -6.680222 4.558767 
1 1 1   17    9   17 o  102.619   1.4366  104.634   2.0331  111.575   4.7616   99.462   3.5482  105.552   2.2556   99.685   1.7797 5.866608 2.873126 
1 1 1   17    9   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    9   19 o  124.605   1.5523  155.994   2.7035  160.008   5.0135  151.296   5.8675  126.376   1.9836  122.835   2.3884 3.540482 3.104656 
1 1 1   17    9   20 o   49.424   1.3984   24.060   0.9608   31.227   2.2118   18.555   1.6988   55.820   1.9812   43.028   1.9741 12.79124 2.796822 
1 1 1   17    9   21 o   13.285   3.1997   1.5019   0.7394   0.6205   1.3302   2.6051   1.6650   10.626   4.2130   15.944   4.8169 -5.317828 6.399367 
1 1 1   17    9   22 o   76.886   1.3483   59.307   1.4643   63.544   2.9676   55.179   2.8907   79.603   1.8640   74.169   1.9488 5.434006 2.696676 
1 1 1   17    9   23 o   62.061   1.4434   38.737   1.2591   37.494   2.6573   39.856   2.3931   61.097   2.1747   63.025   1.8985 -1.928524 2.886781 
1 1 1   17    9   24 o   91.669   1.3930   84.399   1.8052   84.637   3.5604   84.154   3.6618   91.806   1.9391   91.531   2.0003 0.2742157 2.785932 
1 1 1   17    9   25 o   55.489   1.5972   30.982   1.2492   34.879   2.5743   27.307   2.4269   58.891   2.1857   52.087   2.3296 6.803528 3.194443 
1 1 1   17    9   26 o   12.200   3.3426   0.7682   0.8497  -0.2365   1.5360   2.0122   1.9016   9.6838   4.2217   14.716   5.1835 -5.032302 6.685190 
1 1 1   17    9   27 o   24.764   2.9558   6.7878   0.9428   8.8904   1.7418   4.3069   2.0552   29.596   2.9426   19.931   5.1272 9.665102 5.911632 
1 1 1   17    9   28 f   27.978   2.1507   7.9609   0.8475   8.3251   1.8094   7.6401   1.5944   28.556   3.1681   27.400   2.9094 1.156143 4.301376 
1 1 1   17    9   29 o   36.527   1.9644   13.515   0.9735   14.122   2.3624   13.090   1.6558   37.112   3.1828   35.942   2.3035 1.169701 3.928870 
1 1 1   17    9   30 o   30.882   2.3522   9.7641   0.9938   6.3959   1.7848   13.996   2.2426   24.836   3.5932   36.928   3.0364 -12.09186 4.704366 
1 1 1   17    9   31 o   11.835   3.5277   0.0210   1.0335   1.3087   1.5606  -2.5037   3.0597   12.360   4.6494   11.310   5.3067 1.050079 7.055304 
1 1 1   17    9   32 o   95.729   1.5785   93.228   2.1307   89.202   4.0366   97.729   4.5128   93.605   2.1562   97.853   2.3059 -4.247719 3.156936 
1 1 1   17    9   33 o   47.365   1.7523   23.062   1.1433   23.086   2.0244   23.031   2.6266   47.562   2.1282   47.168   2.7843 0.3938484 3.504512 
1 1 1   17    9   34 o   53.885   1.5570   29.726   1.1848   27.482   2.3347   32.038   2.4054   51.790   2.2540   55.979   2.1484 -4.189697 3.113918 
1 1 1   17    9   35 o   23.318   3.2511   6.2294   1.0295   5.3483   1.9077   7.2622   2.2364   21.508   4.5722   25.128   4.6232 -3.619347 6.502226 
1 1 1   17    9   36 o   23.735   3.1616   6.7055   1.0140   4.4575   2.0767   8.8504   1.9814   18.928   5.2854   28.542   3.4710 -9.614103 6.323291 
1 1 1   17    9   37 o   13.799   3.8674   1.7632   1.1322   0.5345   2.0306   3.3116   2.5590   11.359   4.9017   16.240   5.9835 -4.880297 7.734876 
1 1 1   17    9   38 o   13.576   3.6897   0.1870   1.3461  -7.0994   4.2117   3.6096   1.9784   10.345   5.1490   16.807   5.2861 -6.461640 7.379366 
1 1 1   17   10    0 o  186.818   2.0354  348.872   5.3657  338.138   10.251  360.662   11.259  183.811   2.7885  189.824   2.9656 -6.013245 4.070714 
1 1 1   17   10    1 o  122.349   1.4650  145.251   2.4262  177.503   6.1747  124.376   3.9967  133.192   2.3180  111.505   1.7922 21.68730 2.929982 
1 1 1   17   10    2 o  339.564   3.1733  1155.24   15.235  1186.13   31.021  1125.43   29.937  344.020   4.5086  335.108   4.4667 8.912140 6.346572 
1 1 1   17   10    3 o  353.401   3.2691  1251.31   16.329  1283.21   33.525  1221.02   31.835  357.779   4.6851  349.024   4.5606 8.754883 6.538297 
1 1 1   17   10    4 o  178.203   1.9128  317.167   4.8060  332.703   10.190  303.298   9.0962  182.319   2.7945  174.086   2.6126 8.233383 3.825529 
1 1 1   17   10    5 o  108.189   1.3951  116.337   2.1220  102.199   3.9199  133.024   4.6264  101.071   1.9392  115.308   2.0061 -14.23718 2.790144 
1 1 1   17   10    6 o  223.818   2.2528  501.631   7.1301  495.292   14.297  507.936   14.223  222.405   3.2142  225.232   3.1575 -2.826172 4.505641 
1 1 1   17   10    7 o  100.344   1.3459  100.751   1.9084  100.150   3.8984  101.327   3.7386  100.049   1.9482  100.638   1.8575 -0.5883179 2.691788 
1 1 1   17   10    8 o   11.822   2.6417   0.7888   0.5991   2.8477   1.3732  -0.8049   1.0629   16.532   4.1548   7.1122   3.2636 9.419399 5.283317 
1 1 1   17   10    9 o  153.266   1.7566  234.957   3.8010  230.391   7.3114  239.902   7.9165  151.720   2.4095  154.812   2.5568 -3.091461 3.513262 
1 1 1   17   10   10 o   36.997   2.2294   0.0000   0.0000  ?   ?    13.698   1.6497  ?   ?    36.997   2.2294      ?      ? 
1 1 1   17   10   11 o  123.288   2.0287  152.124   3.5343  142.676   6.9212  161.983   7.2223  119.376   2.8989  127.201   2.8389 -7.824135 4.057481 
1 1 1   17   10   12 o   10.519   2.8058  -0.8877   0.8005  -5.6187   2.1873   1.8432   1.2626   7.4476   3.7073   13.591   4.2126 -6.143559 5.611633 
1 1 1   17   10   13 o  108.876   1.4022  118.680   2.1573  113.068   4.3069  124.312   4.3223  106.294   2.0260  111.457   1.9390 -5.163193 2.804321 
1 1 1   17   10   14 o   40.209   1.6516   16.399   0.9058   14.727   2.0613   17.710   1.6159   38.349   2.6876   42.068   1.9205 -3.719105 3.303235 
1 1 1   17   10   15 o  111.708   1.4600  125.073   2.3017  115.547   4.5988  134.618   4.6080  107.440   2.1402  115.976   1.9866 -8.535881 2.920094 
1 1 1   17   10   16 o   86.198   1.3933   73.729   1.6847   87.564   3.7171   62.260   3.0812   93.529   1.9872   78.867   1.9534 14.66189 2.786520 
1 1 1   17   10   17 o  128.969   1.8453  162.033   3.2238  140.347   5.3268  195.275   8.1654  118.378   2.2499  139.561   2.9254 -21.18279 3.690535 
1 1 1   17   10   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   10   19 o   18.260   2.8560   3.4890   0.7322   4.2486   1.3793   2.6296   1.5606   20.555   3.3553   15.965   4.6225 4.589413 5.711899 
1 1 1   17   10   20 o   45.464   1.3344   20.368   0.8363   28.431   1.9323   14.214   1.4746   53.269   1.8137   37.659   1.9578 15.61019 2.668810 
1 1 1   17   10   21 o   86.242   1.3482   73.939   1.6021   79.374   3.7693   69.922   2.7863   88.949   2.1188   83.536   1.6677 5.413063 2.696433 
1 1 1   17   10   22 o  120.945   1.5732  145.443   2.6340  135.183   4.6141  159.090   6.1379  116.075   1.9876  125.815   2.4392 -9.740181 3.146474 
1 1 1   17   10   23 o   36.512   1.8032   13.416   0.9281   13.431   1.7756   13.400   1.9446   36.543   2.4295   36.480   2.6652 0.6299973E-01 3.606359 
1 1 1   17   10   24 o   41.246   1.4092   17.065   0.8144   17.403   1.7787   16.779   1.5022   41.609   2.1374   40.884   1.8372 0.7246971 2.818435 
1 1 1   17   10   25 o   53.513   1.4919   28.695   1.1246   30.867   2.4115   26.797   2.1074   55.394   2.1767   51.631   2.0408 3.762981 2.983763 
1 1 1   17   10   26 f   57.873   1.3602   33.728   1.1096   37.383   2.2456   30.158   2.1934   60.990   1.8410   54.755   2.0029 6.235096 2.720463 
1 1 1   17   10   27 o   64.203   1.4994   41.564   1.3609   40.553   2.7341   42.566   2.7095   63.417   2.1556   64.989   2.0846 -1.571712 2.998711 
1 1 1   17   10   28 f   77.945   1.4451   61.100   1.5782   63.928   3.4714   58.743   2.8938   79.544   2.1820   76.346   1.8952 3.198029 2.890173 
1 1 1   17   10   29 o   56.342   1.4037   31.995   1.1160   29.752   2.1228   34.480   2.3531   54.274   1.9556   58.409   2.0144 -4.135586 2.807484 
1 1 1   17   10   30 o   49.497   1.5429   24.842   1.0798   24.011   2.1443   25.685   2.1750   48.656   2.2035   50.338   2.1604 -1.681446 3.085858 
1 1 1   17   10   31 o   42.489   1.9448   18.841   1.1359   21.940   2.1473   15.360   2.4115   46.421   2.3129   38.557   3.1272 7.863586 3.889553 
1 1 1   17   10   32 o   21.667   2.9687   5.2346   0.8943   8.3988   1.9077   2.4422   1.6835   28.344   3.3653   14.991   4.8915 13.35313 5.937346 
1 1 1   17   10   33 o   52.634   1.9137   28.661   1.4209   25.792   2.7802   31.660   2.9061   49.887   2.7864   55.381   2.6237 -5.494183 3.827302 
1 1 1   17   10   34 o   35.413   2.0056   13.004   0.9975   15.492   2.1289   10.810   1.8770   38.629   2.7556   32.198   2.9148 6.430840 4.011127 
1 1 1   17   10   35 o   49.401   1.7052   25.220   1.1788   24.763   2.1658   25.765   2.5866   49.047   2.2078   49.755   2.5993 -0.7083855 3.410438 
1 1 1   17   10   36 o   15.150   3.3540   2.7077   0.8274   1.9077   1.7418   3.4314   1.5759   13.317   4.9311   16.984   4.5476 -3.666711 6.707983 
1 1 1   17   10   37 o   26.344   3.0794   7.8392   1.1256   6.6939   1.9630   9.3788   2.6388   24.373   4.0270   28.315   4.6598 -3.941782 6.158784 
1 1 1   17   10   38 o   17.367   3.9559   3.7570   1.3278   0.6697   3.0321   6.1624   2.3624   12.905   5.7569   21.830   5.4273 -8.925004 7.911824 
1 1 1   17   11    0 o  181.772   1.9181  329.347   4.9090  356.426   10.577  305.894   9.1607  188.711   2.8024  174.833   2.6198 13.87857 3.836283 
1 1 1   17   11    1 f  300.935   2.8841  906.778   12.268  876.512   23.934  938.606   25.169  295.790   4.0458  306.079   4.1115 -10.28891 5.768244 
1 1 1   17   11    2 f  255.853   2.4840  653.815   8.9410  627.412   16.696  684.254   19.249  250.324   3.3349  261.382   3.6822 -11.05737 4.967930 
1 1 1   17   11    3 o  157.190   1.7972  247.225   3.9944  253.747   8.1009  240.882   7.8797  159.234   2.5437  155.145   2.5394 4.089066 3.594320 
1 1 1   17   11    4 o  119.803   1.4091  143.584   2.3854  144.138   4.8937  143.057   4.6541  120.027   2.0386  119.579   1.9460 0.4484253 2.818294 
1 1 1   17   11    5 o  102.285   1.3291  103.612   1.9048   89.773   3.4468  120.708   4.2578   94.729   1.8193  109.841   1.9382 -15.11234 2.658244 
1 1 1   17   11    6 o   74.345   1.1094   54.995   1.1604   47.687   2.1627   63.455   2.5037   69.044   1.5662   79.646   1.5718 -10.60145 2.218847 
1 1 1   17   11    7 o   51.041   1.2396   25.905   0.8875   28.250   1.9599   23.965   1.6220   53.138   1.8442   48.944   1.6570 4.193871 2.479248 
1 1 1   17   11    8 o  208.952   2.0857  437.112   6.1624  427.352   12.187  447.095   12.466  206.592   2.9494  211.311   2.9497 -4.718399 4.171331 
1 1 1   17   11    9 o  173.422   1.7727  300.415   4.3374  317.362   9.1515  285.146   8.2452  178.058   2.5698  168.787   2.4425 9.271164 3.545382 
1 1 1   17   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   11   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   11   12 o  246.906   3.3195   0.0000   0.0000  ?   ?   610.765   16.392  ?   ?   246.906   3.3195      ?      ? 
1 1 1   17   11   13 o  134.985   1.5140  182.150   2.8867  190.793   5.9965  174.127   5.5665  138.067   2.1716  131.902   2.1101 6.164551 3.027912 
1 1 1   17   11   14 o  249.273   2.3206  622.635   8.1799  609.002   16.199  636.542   16.524  246.516   3.2855  252.029   3.2782 -5.513565 4.641282 
1 1 1   17   11   15 o  320.252   3.0464  1029.93   13.787  1029.07   26.984  1030.83   28.192  320.144   4.2144  320.360   4.4000 -0.2155457 6.092733 
1 1 1   17   11   16 o  203.210   2.2101  413.738   6.3407  405.448   12.199  422.710   13.203  201.107   3.0329  205.312   3.2155 -4.204712 4.420165 
1 1 1   17   11   17 o  134.156   1.8037  180.512   3.4176  169.700   6.8321  191.333   6.8383  130.125   2.6252  138.187   2.4743 -8.062378 3.607474 
1 1 1   17   11   18 o  106.804   1.4571  112.262   2.1650  137.684   5.0319   93.063   3.8001  117.221   2.1463   96.388   1.9712 20.83353 2.914199 
1 1 1   17   11   19 o  164.462   1.7461  271.161   4.0544  276.385   8.4326  266.324   7.8090  165.971   2.5404  162.953   2.3961 3.018890 3.492114 
1 1 1   17   11   20 o  126.541   1.5973  160.717   2.8567  164.690   5.6586  156.666   5.7692  128.130   2.2082  124.952   2.3086 3.178589 3.194601 
1 1 1   17   11   21 o   95.087   1.3706   90.906   1.8341   85.739   3.8001   95.727   3.5451   92.452   2.0552   97.722   1.8139 -5.269684 2.741129 
1 1 1   17   11   22 o  111.767   1.4236  124.563   2.2333  137.192   4.9213  114.069   4.0888  116.902   2.1049  106.632   1.9173 10.27074 2.847188 
1 1 1   17   11   23 o   34.238   1.6872   11.698   0.8108   13.876   1.7787   9.8734   1.4899   37.143   2.3944   31.332   2.3776 5.810688 3.374326 
1 1 1   17   11   24 o   58.048   1.4904   33.904   1.2169   28.944   2.3624   39.174   2.5098   53.652   2.2016   62.445   2.0096 -8.793709 2.980856 
1 1 1   17   11   25 o   56.150   1.4485   31.770   1.1448   33.064   2.2026   30.370   2.3839   57.362   1.9199   54.939   2.1696 2.423409 2.897093 
1 1 1   17   11   26 o   33.015   2.2535   11.247   1.0245   8.2944   2.0398   14.226   2.0582   28.525   3.5754   37.505   2.7440 -8.979452 4.506980 
1 1 1   17   11   27 o   35.433   1.8851   12.715   0.9422   14.143   1.9446   11.373   1.8278   37.373   2.6016   33.492   2.7288 3.881252 3.770179 
1 1 1   17   11   28 o   37.100   1.7697   13.958   0.9284   14.242   1.8770   13.680   1.8371   37.473   2.5044   36.727   2.5010 0.7463417 3.539339 
1 1 1   17   11   29 o   31.460   2.1998   9.9089   0.9566   7.8674   1.6435   12.752   2.2886   27.717   2.9649   35.203   3.2506 -7.486528 4.399640 
1 1 1   17   11   30 o   14.622   3.3203   2.1950   0.8180   1.2442   1.7541   3.0259   1.5329   12.638   4.8810   16.605   4.5027 -3.967874 6.640657 
1 1 1   17   11   31 o   32.121   2.1989   10.699   0.9921   10.036   2.0705   11.308   1.9046   31.087   3.3302   33.156   2.8723 -2.068800 4.397741 
1 1 1   17   11   32 o   41.204   1.9239   17.554   1.1154   16.125   2.2794   18.924   2.1842   39.479   2.8869   42.929   2.5440 -3.449509 3.847824 
1 1 1   17   11   33 o   24.312   3.0594   6.6149   0.9821   5.9167   2.2671   7.1485   1.7326   22.570   5.1364   26.054   3.3251 -3.483627 6.118726 
1 1 1   17   11   34 o   17.511   4.0410   3.6313   1.1438   3.4345   2.1350   3.8584   2.4637   17.086   5.5047   17.936   5.9175 -0.8499660 8.082028 
1 1 1   17   11   35 o   26.140   2.7439   7.4042   1.0069   8.6876   2.2149   6.3345   1.8463   28.171   3.9312   24.108   3.8291 4.062323 5.487865 
1 1 1   17   11   36 o   17.354   3.9808   3.7483   1.1246   2.9614   2.1289   4.6295   2.3839   15.689   5.4887   19.019   5.7672 -3.330496 7.961511 
1 1 1   17   11   37 o   17.478   3.8855   3.9160   1.0713   3.7018   2.1504   4.1288   2.1350   17.012   5.5284   17.945   5.4612 -0.9331455 7.770947 
1 1 1   17   11   38 o   41.918   3.2652   20.994   1.6329   19.824   4.5803   21.642   2.5375   38.891   5.8887   44.945   2.8229 -6.053726 6.530361 
1 1 1   17   12    0 o  300.565   2.8908  905.144   12.283  906.973   24.189  903.256   24.954  300.883   4.0197  300.247   4.1556 0.6361694 5.781541 
1 1 1   17   12    1 o  227.762   2.2969  518.855   7.3905  485.978   14.322  553.912   15.271  220.315   3.2503  235.210   3.2462 -14.89557 4.593716 
1 1 1   17   12    2 o  132.909   1.5333  176.091   2.8666  187.803   6.2024  166.026   5.3299  137.000   2.2636  128.819   2.0688 8.181427 3.066568 
1 1 1   17   12    3 o  131.338   1.4095  170.988   2.5751  187.871   5.9075  157.941   4.5650  137.027   2.1556  125.649   1.8166 11.37817 2.818933 
1 1 1   17   12    4 f   95.546   1.2742   91.284   1.7209   94.298   3.5236   88.406   3.3638   97.087   1.8147   94.005   1.7892 3.081558 2.548351 
1 1 1   17   12    5 o  100.441   1.3071  100.959   1.8554   95.730   3.6833  106.267   3.7386   97.819   1.8827  103.063   1.8138 -5.244675 2.614263 
1 1 1   17   12    6 o   10.769   3.1875   0.1876   0.7958   0.4516   1.3517  -0.1905   1.9354   10.394   4.1991   11.144   4.7967 -0.7492247 6.375012 
1 1 1   17   12    7 f   82.297   1.2620   67.877   1.4625   59.385   2.8723   76.686   2.9798   77.042   1.8641   87.552   1.7017 -10.51020 2.524063 
1 1 1   17   12    8 o  183.151   1.9463  335.769   5.0403  344.018   10.214  327.733   9.9502  185.371   2.7551  180.931   2.7497 4.440216 3.892517 
1 1 1   17   12    9 o  156.657   3.4435   0.0000   0.0000  ?   ?   245.843   10.789  ?   ?   156.657   3.4435      ?      ? 
1 1 1   17   12   10 o  231.987   2.4668  538.482   8.0791  557.214   16.881  521.287   15.495  235.841   3.5788  228.132   3.3961 7.709305 4.933694 
1 1 1   17   12   11 o   19.585   4.1288   0.0000   0.0000  ?   ?    3.9936   1.5667  ?   ?    19.585   4.1288      ?      ? 
1 1 1   17   12   12 o   59.608   1.2941   34.959   1.0726   41.810   2.4975   29.801   1.8801   64.639   1.9319   54.576   1.7224 10.06276 2.588244 
1 1 1   17   12   13 o   79.399   1.3638   62.155   1.4858   69.728   3.5789   56.780   2.5405   83.467   2.1439   75.332   1.6862 8.134911 2.727574 
1 1 1   17   12   14 o  214.778   2.1848  462.074   6.6331  470.006   13.563  454.480   12.982  216.576   3.1312  212.980   3.0478 3.595795 4.369586 
1 1 1   17   12   15 o   53.384   1.3174   28.604   0.9906   26.017   1.9999   31.144   1.9630   50.983   1.9613   55.786   1.7594 -4.802967 2.634831 
1 1 1   17   12   16 o  114.257   1.4471  130.374   2.3322  139.275   4.9367  122.404   4.4206  117.941   2.0929  110.573   1.9990 7.367981 2.894117 
1 1 1   17   12   17 o  214.975   4.0662   0.0000   0.0000  ?   ?   464.858   17.483  ?   ?   214.975   4.0662      ?      ? 
1 1 1   17   12   18 o   59.681   1.2106   35.714   1.0145   36.379   1.9108   34.962   2.1627   60.279   1.5849   59.083   1.8302 1.196522 2.421104 
1 1 1   17   12   19 o   86.544   1.2961   73.724   1.5610   90.523   3.6219   61.001   2.7433   95.050   1.9053   78.038   1.7577 17.01227 2.592184 
1 1 1   17   12   20 o  105.206   1.4519  110.949   2.1590  108.064   4.2117  113.983   4.4298  103.807   2.0286  106.605   2.0777 -2.797981 2.903813 
1 1 1   17   12   21 o   16.957   3.1169   2.9518   0.8325   1.0691   1.6742   4.8138   1.6558   12.443   4.7770   21.471   4.0049 -9.027643 6.233706 
1 1 1   17   12   22 o   85.173   1.4469   71.534   1.6843   81.519   4.1165   64.619   2.8508   90.075   2.2850   80.272   1.7757 9.803116 2.893890 
1 1 1   17   12   23 o   95.883   1.4641   92.379   1.9840   93.548   3.9045   91.171   4.0335   96.510   2.0228   95.256   2.1172 1.254120 2.928210 
1 1 1   17   12   24 o  137.407   1.7110  190.274   3.3089  193.788   6.3068  186.396   6.9611  138.797   2.2720  136.017   2.5589 2.780243 3.421978 
1 1 1   17   12   25 o   17.824   3.2399   3.3264   0.9009   5.3699   1.8063   1.2933   1.7971   22.569   4.1577   13.079   4.9700 9.489659 6.479776 
1 1 1   17   12   26 o   12.049   3.6902  -0.0565   1.1052  -0.0614   1.8493  -0.0492   2.7464   10.890   4.6883   13.208   5.7000 -2.317719 7.380375 
1 1 1   17   12   27 o   16.883   3.3792   3.0546   0.8407   3.1826   1.7787   2.9399   1.5944   17.208   4.9197   16.557   4.6338 0.6514740 6.758341 
1 1 1   17   12   28 o   49.226   1.5117   24.324   1.0451   21.959   1.9169   27.160   2.2979   46.632   2.0554   51.820   2.2172 -5.187954 3.023319 
1 1 1   17   12   29 o   72.994   1.6126   54.102   1.6627   56.641   3.3055   51.533   3.3454   74.751   2.2110   71.238   2.3480 3.512146 3.225182 
1 1 1   17   12   30 o   46.424   1.8564   21.995   1.2168   22.674   2.5375   21.369   2.3378   47.086   2.6945   45.762   2.5543 1.324242 3.712756 
1 1 1   17   12   31 o   21.233   2.8481   4.8248   0.8350   5.8644   1.7879   3.9137   1.5667   23.620   3.7848   18.845   4.2569 4.774450 5.696122 
1 1 1   17   12   32 o   61.848   1.6141   39.075   1.4052   38.640   2.6542   39.564   2.9860   61.554   2.1560   62.141   2.4026 -0.5864296 3.228118 
1 1 1   17   12   33 o   49.651   1.7728   25.364   1.2433   27.074   2.5805   23.774   2.3992   51.258   2.5172   48.044   2.4969 3.213303 3.545511 
1 1 1   17   12   34 o   43.833   2.0373   20.516   1.2159   23.980   2.2641   16.497   2.6266   48.241   2.3466   39.425   3.3311 8.815811 4.074670 
1 1 1   17   12   35 o   33.007   2.3003   11.703   1.0551   10.598   2.2610   12.669   1.9784   31.297   3.6122   34.718   2.8492 -3.421764 4.600622 
1 1 1   17   12   36 o   18.924   3.5340   4.4683   1.0414   5.9996   1.8155   2.4084   2.4422   22.966   4.1004   14.883   5.7570 8.082880 7.068018 
1 1 1   17   12   37 o   18.777   3.7896   4.5408   1.0820   3.6741   2.5160   5.1947   1.8985   16.801   5.9579   20.753   4.6848 -3.951551 7.579221 
1 1 1   17   13    0 o  100.865   1.3669  101.695   1.9482   96.488   3.7847  107.219   4.0151   98.207   1.9269  103.523   1.9392 -5.316582 2.733779 
1 1 1   17   13    1 o  319.982   2.8945  1021.71   13.048  933.310   24.435  1123.00   27.998  305.206   4.0030  334.758   4.1819 -29.55243 5.788939 
1 1 1   17   13    2 o  228.120   2.2549  520.805   7.2712  498.038   14.239  544.564   14.859  223.027   3.1921  233.212   3.1858 -10.18532 4.509878 
1 1 1   17   13    3 o   98.806   1.2951   97.803   1.8061   92.317   3.6526  103.170   3.5727   96.059   1.9012  101.552   1.7591 -5.493195 2.590161 
1 1 1   17   13    4 f  131.907   1.4779  174.147   2.7556  167.098   5.4958  181.236   5.5265  129.228   2.1264  134.586   2.0532 -5.358414 2.955848 
1 1 1   17   13    5 o  222.459   2.1709  495.295   6.8239  504.947   14.061  486.193   13.259  224.559   3.1307  220.360   3.0084 4.198303 4.341883 
1 1 1   17   13    6 o   40.164   1.2826   16.141   0.7279   17.083   1.4746   15.222   1.4377   41.323   1.7842   39.006   1.8429 2.317051 2.565114 
1 1 1   17   13    7 o  102.106   1.3065  104.243   1.8849   97.662   3.6741  111.176   3.8707   98.798   1.8594  105.413   1.8360 -6.614784 2.613074 
1 1 1   17   13    8 o  184.654   2.3924  335.423   5.8565  312.914   9.5140  371.466   15.234  176.798   2.6906  192.509   3.9567 -15.71133 4.784872 
1 1 1   17   13    9 o   77.317   4.2434   0.0000   0.0000  ?   ?    59.932   6.5618  ?   ?    77.317   4.2434      ?      ? 
1 1 1   17   13   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   13   11 o   43.296   1.4949   18.951   0.9010   16.466   1.8954   21.203   1.7172   40.559   2.3366   46.033   1.8652 -5.473637 2.989784 
1 1 1   17   13   12 o  153.548   2.5208   0.0000   0.0000  ?   ?   236.049   7.7414  ?   ?   153.548   2.5208      ?      ? 
1 1 1   17   13   13 o   63.240   1.2532   40.107   1.1172   37.177   2.2641   42.962   2.2057   60.953   1.8572   65.527   1.6830 -4.574539 2.506380 
1 1 1   17   13   14 o  118.141   1.4895  139.653   2.4859  137.613   4.8200  141.825   5.1333  117.254   2.0554  119.029   2.1563 -1.775177 2.978966 
1 1 1   17   13   15 o   99.915   2.0446   0.0000   0.0000  ?   ?    99.938   4.0858  ?   ?    99.915   2.0446      ?      ? 
1 1 1   17   13   16 o  177.589   1.9477  316.173   4.8888  300.742   9.6983  331.859   9.8580  173.212   2.7995  181.966   2.7088 -8.754044 3.895484 
1 1 1   17   13   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   13   18 o   89.818   1.3508   80.553   1.7022   97.367   3.6434   65.808   3.1949   98.591   1.8477   81.044   1.9711 17.54698 2.701698 
1 1 1   17   13   19 o   59.857   1.2994   35.907   1.0907   36.004   2.0306   35.795   2.3562   59.953   1.6935   59.761   1.9714 0.1919212 2.598882 
1 1 1   17   13   20 o  119.552   1.4937  143.461   2.5218  154.429   5.1026  132.744   4.9859  124.083   2.0561  115.022   2.1673 9.060555 2.987477 
1 1 1   17   13   21 o  117.330   1.6212  137.753   2.6811  150.955   5.7231  126.118   5.0442  122.590   2.3343  112.070   2.2505 10.52044 3.242441 
1 1 1   17   13   22 o   60.076   1.5453   36.379   1.2997   43.810   2.6849   29.408   2.5190   66.060   2.0322   54.091   2.3285 11.96918 3.090582 
1 1 1   17   13   23 o  141.877   1.7073  202.535   3.4205  204.583   7.0840  200.623   6.6140  142.543   2.4849  141.211   2.3419 1.332306 3.414538 
1 1 1   17   13   24 o   65.232   1.2767   42.722   1.1773   44.507   2.3716   40.962   2.3378   66.589   1.7808   63.875   1.8300 2.713688 2.553424 
1 1 1   17   13   25 o   71.664   1.3701   51.413   1.3637   53.616   3.1027   49.686   2.4330   72.989   2.1255   70.339   1.7295 2.649460 2.740214 
1 1 1   17   13   26 o   40.387   1.7303   16.464   0.9816   13.686   1.8739   19.519   2.0613   36.795   2.5464   43.979   2.3435 -7.184048 3.460694 
1 1 1   17   13   27 o   45.416   1.5969   20.923   1.0196   22.969   2.0060   18.807   2.0736   47.715   2.1021   43.117   2.4046 4.597958 3.193892 
1 1 1   17   13   28 o   74.312   1.5393   55.472   1.5997   60.352   3.5819   51.533   2.8907   77.189   2.3202   71.436   2.0233 5.753349 3.078530 
1 1 1   17   13   29 o   40.423   1.7800   16.283   0.9657   14.807   1.5882   18.573   2.4637   38.248   2.0762   42.598   2.8919 -4.349384 3.559996 
1 1 1   17   13   30 o   44.002   1.6266   19.653   1.0087   18.899   1.9046   20.503   2.1443   43.135   2.2078   44.868   2.3895 -1.733265 3.253292 
1 1 1   17   13   31 o   14.642   3.6521   2.0897   0.8893   1.4991   1.4377   3.0474   2.3316   12.527   4.4976   16.757   5.7554 -4.230008 7.304258 
1 1 1   17   13   32 o   29.018   2.2494   8.8522   0.9116   7.3052   1.8217   10.402   1.8248   26.352   3.4565   31.685   2.8795 -5.333452 4.498810 
1 1 1   17   13   33 o   16.052   4.0118   2.0549   1.3823   4.7647   2.4054  -1.6067   3.2502   19.972   5.7248   12.131   5.6218 7.840220 8.023556 
1 1 1   17   13   34 o   27.553   3.0607   8.5234   1.1136   8.1592   2.5897   8.7982   1.9538   26.382   5.0896   28.723   3.4011 -2.340506 6.121442 
1 1 1   17   13   35 o   16.382   3.8164   3.2111   1.0460   2.3992   2.0982   4.0182   2.0859   14.685   5.4172   18.079   5.3772 -3.393847 7.632873 
1 1 1   17   13   36 o   13.498   3.3795   1.8899   0.8547   2.9583   1.6988   0.8079   1.7203   15.733   4.8884   11.264   4.6676 4.469347 6.758940 
1 1 1   17   13   37 o   14.345   3.5509   2.3550   0.9017   1.4408   1.6589   3.4437   1.9753   12.161   4.7363   16.528   5.2918 -4.367113 7.101818 
1 1 1   17   14    0 o   24.615   1.5767   6.0463   0.5471   6.4420   1.1643   5.6955   1.0322   25.373   2.2944   23.858   2.1632 1.514465 3.153332 
1 1 1   17   14    1 o   64.258   1.2112   40.842   1.0834   45.936   2.4914   36.922   1.9169   67.761   1.8384   60.754   1.5776 7.007065 2.422485 
1 1 1   17   14    2 o  234.265   2.1960  547.549   7.2519  599.854   15.461  501.344   13.658  244.759   3.1585  223.771   3.0518 20.98857 4.391987 
1 1 1   17   14    3 o  263.217   2.5513  692.230   9.4609  730.420   20.208  658.609   17.790  270.008   3.7420  256.426   3.4688 13.58228 5.102507 
1 1 1   17   14    4 o  130.411   1.4895  170.536   2.7325  163.581   5.7201  176.898   5.2316  127.854   2.2369  132.967   1.9673 -5.112976 2.978931 
1 1 1   17   14    5 o  144.687   1.6722  207.767   3.3836  230.308   7.6063  189.705   6.0948  151.690   2.5072  137.685   2.2133 14.00531 3.344362 
1 1 1   17   14    6 o  165.576   2.4240   0.0000   0.0000  ?   ?   274.394   8.0271  ?   ?   165.576   2.4240      ?      ? 
1 1 1   17   14    7 o   30.517   1.8538   9.1319   0.7631   14.208   1.8186   5.4620   1.3148   37.677   2.4134   23.357   2.8146 14.31995 3.707651 
1 1 1   17   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   14    9 o   88.480   2.5640   0.0000   0.0000  ?   ?    78.361   4.5373  ?   ?    88.480   2.5640      ?      ? 
1 1 1   17   14   10 f   58.788   1.6278   0.0000   0.0000  ?   ?    34.575   1.9139  ?   ?    58.788   1.6278      ?      ? 
1 1 1   17   14   11 f   89.122   1.9510   0.0000   0.0000  ?   ?    79.482   3.4775  ?   ?    89.122   1.9510      ?      ? 
1 1 1   17   14   12 f   98.794   1.4577   97.834   2.0065   96.138   4.4298   99.238   3.6680   98.002   2.2601   99.586   1.8416 -1.583679 2.915374 
1 1 1   17   14   13 o  168.332   1.8281  283.378   4.3402  292.365   9.1453  275.260   8.2606  170.861   2.6763  165.803   2.4911 5.057083 3.656208 
1 1 1   17   14   14 o   76.947   1.3644   59.261   1.4812   53.275   2.8877   65.566   3.0413   72.955   1.9791   80.938   1.8788 -7.983185 2.728826 
1 1 1   17   14   15 o   88.532   2.0212   0.0000   0.0000  ?   ?    78.468   3.5789  ?   ?    88.532   2.0212      ?      ? 
1 1 1   17   14   16 o   98.250   1.6001   96.822   2.2190  101.440   4.3745   92.068   4.5035  100.638   2.1734   95.863   2.3489 4.774673 3.200191 
1 1 1   17   14   17 o  170.506   2.0039  291.854   4.8296  285.524   9.7474  298.070   9.5723  168.661   2.8897  172.351   2.7770 -3.690125 4.007724 
1 1 1   17   14   18 o   82.496   1.4405   68.371   1.6736   64.340   3.4468   72.177   3.2532   80.116   2.1511   84.876   1.9165 -4.759964 2.881009 
1 1 1   17   14   19 o   93.395   1.3544   87.300   1.7713   89.070   3.8799   85.813   3.2594   94.248   2.0584   92.543   1.7610 1.705070 2.708880 
1 1 1   17   14   20 o   68.099   1.2729   46.526   1.2242   49.428   2.4515   43.632   2.4453   70.227   1.7454   65.971   1.8533 4.255791 2.545804 
1 1 1   17   14   21 o   35.729   1.5736   12.805   0.7743   12.706   1.3640   12.936   1.7910   35.589   1.9163   35.870   2.4965 -0.2816200 3.147143 
1 1 1   17   14   22 o   36.094   1.6847   13.414   0.8313   16.469   1.6005   10.113   1.7295   40.504   1.9758   31.684   2.7293 8.819523 3.369411 
1 1 1   17   14   23 o  136.395   1.6808  187.048   3.2326  191.367   6.8106  183.146   6.1532  137.857   2.4702  134.932   2.2801 2.924515 3.361650 
1 1 1   17   14   24 o  168.745   1.8959  287.153   4.5140  282.805   8.6477  291.901   9.4433  167.465   2.5819  170.025   2.7770 -2.560623 3.791871 
1 1 1   17   14   25 o   36.834   1.7959   13.700   0.9219   17.418   1.9661   10.417   1.7357   41.565   2.3651   32.104   2.7032 9.460979 3.591797 
1 1 1   17   14   26 o   25.114   2.3758   6.4240   0.8426   6.0395   1.6189   6.8413   1.7572   24.336   3.3262   25.891   3.3934 -1.554855 4.751690 
1 1 1   17   14   27 f   36.710   1.8556   13.704   0.9581   13.139   2.0060   14.220   1.8340   35.949   2.7901   37.470   2.4472 -1.520985 3.711259 
1 1 1   17   14   28 o   11.898   3.6569   0.2869   0.8716   0.1044   1.2042   0.7649   3.1549   9.0431   3.8342   14.754   6.2281 -5.710467 7.313725 
1 1 1   17   14   29 o   15.956   3.1511   2.5677   0.8433   4.6909   1.7388   0.5683   1.6374   20.760   4.3296   11.152   4.5795 9.608308 6.302205 
1 1 1   17   14   30 o   20.026   3.2982   4.4486   1.0281   1.6435   2.0890   7.1670   2.0244   13.926   5.3389   26.127   3.8743 -12.20090 6.596486 
1 1 1   17   14   31 o   13.278   3.8301   0.6781   1.2221   2.1719   2.1658  -1.2564   2.8047   14.897   5.5021   11.659   5.3296 3.238254 7.660138 
1 1 1   17   14   32 o   57.632   1.7729   34.152   1.4444   35.629   2.9215   32.708   2.8570   58.881   2.4808   56.383   2.5335 2.498249 3.545872 
1 1 1   17   14   33 o   52.525   1.7959   28.440   1.3340   28.109   2.6634   28.772   2.6726   52.212   2.5506   52.838   2.5291 -0.6260567 3.591873 
1 1 1   17   14   34 o   58.749   1.7692   35.757   1.4686   37.875   3.0290   33.764   2.8508   60.433   2.5061   57.066   2.4978 3.366646 3.538305 
1 1 1   17   14   35 o   11.769   3.5107   0.0307   1.0993  -2.1381   2.1258   2.3531   2.2764   8.9029   4.2567   14.635   5.5841 -5.732114 7.021498 
1 1 1   17   14   36 o   15.681   4.1916   2.2176   1.4970   4.9428   2.7034  -1.1643   3.3546   19.252   6.1934   12.109   5.6499 7.142201 8.383258 
1 1 1   17   14   37 o   29.328   4.4524   11.129   1.6672   13.372   4.5834   9.8458   2.6204   29.595   7.6791   29.061   4.5085 0.5334988 8.904738 
1 1 1   17   15    0 o  168.825   2.5029   0.0000   0.0000  ?   ?   285.257   8.4511  ?   ?   168.825   2.5029      ?      ? 
1 1 1   17   15    1 o  168.682   1.8226  284.510   4.3439  299.759   8.9764  270.210   8.4173  173.057   2.5935  164.308   2.5614 8.749191 3.645143 
1 1 1   17   15    2 o  179.135   1.8118  321.118   4.5886  333.428   9.3143  309.166   9.0440  182.518   2.5516  175.751   2.5729 6.767410 3.623640 
1 1 1   17   15    3 o  123.025   1.5133  151.081   2.6209  158.085   5.6187  144.958   4.9121  125.687   2.2352  120.363   2.0405 5.324234 3.026525 
1 1 1   17   15    4 o  142.303   1.6977  200.897   3.3779  223.743   7.6063  182.646   6.0764  149.510   2.5437  135.097   2.2489 14.41318 3.395321 
1 1 1   17   15    5 o  218.322   2.1884  476.625   6.7417  495.501   14.171  459.497   12.859  222.429   3.1855  214.214   3.0015 8.215088 4.376851 
1 1 1   17   15    6 o  122.536   2.2325  150.264   5.4712  150.264   5.4712  ?   ?   122.536   2.2325  ?   ?       ?      ? 
1 1 1   17   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   15    8 o  104.700   1.7790  109.731   2.6329  108.902   5.3422  110.537   5.1917  104.308   2.5608  105.091   2.4701 -0.7831421 3.557939 
1 1 1   17   15    9 o  235.505   3.2550  546.309   10.634  655.223   25.015  465.776   18.497  255.499   4.8954  215.511   4.2913 39.98787 6.510006 
1 1 1   17   15   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   15   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   15   12 o   19.896   2.4484   4.1406   0.6521   6.0549   1.3701   2.4023   1.2442   24.588   2.7862   15.205   4.0268 9.382975 4.896711 
1 1 1   17   15   13 o   70.294   1.9273   0.0000   0.0000  ?   ?    49.453   2.7095  ?   ?    70.294   1.9273      ?      ? 
1 1 1   17   15   14 o  104.393   1.3626  108.944   2.0090  114.094   4.1841  104.187   3.8646  106.761   1.9595  102.024   1.8939 4.737122 2.725220 
1 1 1   17   15   15 o  167.244   2.2529  281.521   5.2730  293.032   9.8826  268.354   11.305  170.967   2.8902  163.521   3.4567 7.445419 4.505798 
1 1 1   17   15   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   15   17 o   35.528   1.8447   12.667   0.9253   12.586   1.9108   12.743   1.7940   35.415   2.6977   35.642   2.5167 -0.2278290 3.689405 
1 1 1   17   15   18 o  112.092   1.4425  126.172   2.2774  111.099   4.4882  141.699   4.6234  105.271   2.1317  118.913   1.9440 -13.64200 2.885047 
1 1 1   17   15   19 o   68.102   1.3327   46.431   1.2798   47.905   2.7003   45.103   2.4330   69.121   1.9533   67.082   1.8135 2.039436 2.665334 
1 1 1   17   15   20 o   99.640   1.4494   99.471   2.0400  105.492   4.2394   93.886   3.9322  102.540   2.0672   96.740   2.0323 5.799553 2.898894 
1 1 1   17   15   21 o   51.459   1.4920   26.355   1.0772   30.437   2.3869   22.997   1.9630   55.053   2.1679   47.864   2.0506 7.188938 2.984048 
1 1 1   17   15   22 o   13.442   3.3301   1.4653   0.8347   0.3379   1.6927   2.5620   1.6466   11.125   4.6213   15.760   4.7959 -4.634422 6.660115 
1 1 1   17   15   23 o   82.549   1.4175   68.543   1.6518   64.798   3.3362   72.217   3.2717   80.299   2.0774   84.800   1.9291 -4.500992 2.834903 
1 1 1   17   15   24 o   70.931   1.4079   49.930   1.3959   60.819   3.1549   41.288   2.5037   77.772   2.0283   64.091   1.9532 13.68063 2.815884 
1 1 1   17   15   25 o   46.580   1.6337   22.048   1.0557   23.630   1.9507   20.183   2.3009   48.460   2.0127   44.699   2.5738 3.761066 3.267307 
1 1 1   17   15   26 f   48.574   1.5995   23.752   1.0958   26.173   2.3163   21.578   2.0797   50.914   2.2747   46.234   2.2492 4.680584 3.198906 
1 1 1   17   15   27 o   32.287   2.0606   10.666   0.9285   11.111   1.7265   10.147   2.0091   33.080   2.6095   31.494   3.1897 1.586321 4.121133 
1 1 1   17   15   28 o   47.847   1.7260   23.414   1.1569   20.426   2.3624   26.281   2.2671   44.772   2.6382   50.922   2.2261 -6.150177 3.451934 
1 1 1   17   15   29 o   48.113   1.7912   23.510   1.1986   17.504   2.2180   30.573   2.6081   41.396   2.6790   54.831   2.3783 -13.43441 3.582376 
1 1 1   17   15   30 o   53.571   1.5336   29.141   1.1611   30.545   2.3869   27.811   2.2610   54.823   2.1769   52.318   2.1608 2.504944 3.067271 
1 1 1   17   15   31 o   44.177   1.9765   20.431   1.1809   22.137   2.0859   18.205   2.7218   46.578   2.2391   41.776   3.2576 4.801884 3.952940 
1 1 1   17   15   32 o   40.863   1.8704   17.373   1.0660   15.597   2.2518   18.970   2.0244   38.729   2.9071   42.996   2.3542 -4.267437 3.740798 
1 1 1   17   15   33 o   19.406   3.2056   4.2515   0.9205   6.2085   1.9077   2.4269   1.7787   23.980   3.9778   14.832   5.0280 9.147408 6.411160 
1 1 1   17   15   34 o   23.519   3.2628   6.6984   0.9919   8.2207   1.6927   4.5435   2.3962   27.910   3.0324   19.129   5.7783 8.780832 6.525667 
1 1 1   17   15   35 o   21.230   2.7716   5.2363   0.7926   7.2407   1.5790   3.2164   1.5913   26.059   3.0297   16.402   4.6420 9.657131 5.543192 
1 1 1   17   15   36 o   15.125   3.7778   2.2929   1.1691   3.8400   1.7541  -0.7987   3.5051   17.725   4.8212   12.526   5.8175 5.198794 7.555646 
1 1 1   17   15   37 o   11.702   3.9438  -1.6193   1.6570  -0.4147   4.1288  -2.4269   2.7679   13.403   6.2592   10.001   4.7998 3.402440 7.887683 
1 1 1   17   16    0 o  372.381   3.3363  1390.81   17.567  1365.36   34.686  1416.92   35.595  368.935   4.7008  375.828   4.7356 -6.893311 6.672587 
1 1 1   17   16    1 o  170.583   1.8425  291.413   4.4413  277.014   8.8627  305.876   8.9026  166.353   2.6638  174.812   2.5463 -8.458908 3.685081 
1 1 1   17   16    2 o  195.204   2.2051  382.742   6.0564  357.700   12.512  406.235   11.738  188.979   3.3105  201.428   2.9137 -12.44920 4.410105 
1 1 1   17   16    3 o   50.010   1.2229   24.952   0.8615   21.737   1.6343   28.536   1.8217   46.613   1.7531   53.407   1.7055 -6.794556 2.445784 
1 1 1   17   16    4 o  164.108   1.8797  269.614   4.3622  266.665   8.7337  272.557   8.7153  163.210   2.6756  165.006   2.6409 -1.795547 3.759399 
1 1 1   17   16    5 o  175.854   1.8727  309.898   4.6473  299.677   9.5324  319.623   9.0685  173.013   2.7548  178.694   2.5375 -5.680527 3.745354 
1 1 1   17   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   16    7 o  144.873   1.9289  207.975   3.9154  242.869   8.7490  179.709   7.0871  155.756   2.8086  133.989   2.6446 21.76651 3.857754 
1 1 1   17   16    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   16    9 o  151.982   2.4771  231.229   7.5295  231.229   7.5295  ?   ?   151.982   2.4771  ?   ?       ?      ? 
1 1 1   17   16   10 o  129.936   2.2330  168.991   5.8030  168.991   5.8030  ?   ?   129.936   2.2330  ?   ?       ?      ? 
1 1 1   17   16   11 o   52.686   1.3933   27.098   1.0043   32.603   2.4760   23.341   1.6896   57.073   2.1692   48.298   1.7491 8.774860 2.786535 
1 1 1   17   16   12 o   52.881   1.3582   27.894   1.0119   31.672   2.1473   24.527   1.9139   56.257   1.9085   49.505   1.9330 6.751472 2.716409 
1 1 1   17   16   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   16   14 o   38.533   1.6594   14.850   0.8894   15.065   1.9968   14.678   1.6036   38.778   2.5747   38.288   2.0941 0.4893227 3.318767 
1 1 1   17   16   15 o  114.465   1.6990  131.256   2.7469  131.995   5.6648  130.560   5.3330  114.772   2.4678  114.159   2.3358 0.6133194 3.397949 
1 1 1   17   16   16 o   70.628   1.2759   50.094   1.2679   47.186   2.6296   52.801   2.4484   68.637   1.9156   72.619   1.6858 -3.982643 2.551741 
1 1 1   17   16   17 o   87.442   1.2587   76.741   1.5454   74.226   3.2809   78.981   2.9215   86.074   1.9059   88.810   1.6448 -2.735535 2.517461 
1 1 1   17   16   18 o   67.134   1.2566   45.108   1.1896   46.270   2.5068   44.059   2.2641   67.951   1.8445   66.317   1.7070 1.634033 2.513191 
1 1 1   17   16   19 o   84.701   1.3408   71.718   1.6012   64.149   3.0382   80.151   3.3853   79.990   1.8991   89.412   1.8931 -9.422516 2.681522 
1 1 1   17   16   20 o   56.865   1.3294   32.303   1.0653   29.393   1.9999   35.620   2.2794   54.138   1.8470   59.591   1.9125 -5.453251 2.658809 
1 1 1   17   16   21 o   56.322   1.4304   31.792   1.1324   31.030   2.1135   32.671   2.4392   55.609   1.9003   57.034   2.1383 -1.425022 2.860724 
1 1 1   17   16   22 o   27.980   2.2244   8.1151   0.8386   11.320   1.7326   5.1087   1.6251   33.521   2.5844   22.439   3.6211 11.08206 4.448768 
1 1 1   17   16   23 o   50.556   1.4648   25.263   1.0304   30.357   2.3931   21.412   1.8094   54.944   2.1778   46.168   1.9596 8.775627 2.929595 
1 1 1   17   16   24 o   14.177   3.6834   1.4884   1.0054   2.4238   1.6220  -0.0369   2.6450   15.332   4.7792   13.021   5.6062 2.311380 7.366849 
1 1 1   17   16   25 o   43.474   1.6351   19.063   1.0052   18.810   1.9876   19.323   2.0337   43.184   2.3013   43.765   2.3234 -0.5813103 3.270203 
1 1 1   17   16   26 o   22.015   2.9217   5.6009   0.8568   8.3435   1.5852   2.3747   1.8647   28.672   2.7643   15.358   5.1481 13.31379 5.843318 
1 1 1   17   16   27 o   22.719   2.5907   5.3280   0.8059   6.6263   1.8094   4.2854   1.4531   25.366   3.5666   20.073   3.7585 5.292944 5.181440 
1 1 1   17   16   28 o   33.350   2.0677   11.577   0.9499   14.352   1.8831   8.7521   1.9169   37.555   2.5072   29.145   3.2886 8.409706 4.135314 
1 1 1   17   16   29 o   14.149   3.1058   2.0409   0.7241   1.0414   1.3978   3.1150   1.5022   11.464   4.3752   16.834   4.4094 -5.370578 6.211684 
1 1 1   17   16   30 o   41.817   2.1889   18.596   1.2351   22.416   2.3009   14.168   2.6665   46.845   2.4559   36.790   3.6240 10.05566 4.377730 
1 1 1   17   16   31 o   14.389   3.1744   2.0005   0.8467  -0.1198   1.9999   3.5574   1.4684   10.890   4.7818   17.888   4.1764 -6.997154 6.348793 
1 1 1   17   16   32 o   12.617   3.6379   0.8654   1.0563  -0.2028   2.0429   2.0091   2.1873   10.817   4.7842   14.417   5.4816 -3.599873 7.275745 
1 1 1   17   16   33 o   47.971   2.0139   23.950   1.3570   25.101   2.9460   22.966   2.5160   48.919   3.0112   47.024   2.6752 1.895012 4.027888 
1 1 1   17   16   34 o   28.089   2.7364   8.4325   1.0619   11.511   2.4883   6.1409   1.8524   32.490   3.8294   23.689   3.9099 8.800724 5.472769 
1 1 1   17   16   35 o   18.864   4.1071   4.5248   1.2199   5.7108   2.5620   3.4468   2.3286   21.064   5.8671   16.665   5.7489 4.398729 8.214201 
1 1 1   17   16   36 o   11.694   3.6063  -0.2242   1.2079   2.1443   2.4852  -2.4637   2.3501   14.257   5.7209   9.1316   4.3923 5.125560 7.212574 
1 1 1   17   16   37 o   22.118   4.1496   6.4304   1.2934   8.8443   3.1273   4.7278   2.2057   25.317   6.2140   18.919   5.5013 6.398659 8.299282 
1 1 1   17   17    0 o   60.575   1.0984   36.575   0.9379   40.163   1.9999   33.405   1.7664   63.363   1.5781   57.787   1.5284 5.575855 2.196896 
1 1 1   17   17    1 o  213.978   2.1239  458.480   6.4255  458.840   13.022  458.130   12.684  214.057   3.0418  213.899   2.9650 0.1582336 4.247775 
1 1 1   17   17    2 o  152.728   1.7212  233.320   3.7144  239.481   7.6646  227.527   7.2069  154.680   2.4776  150.775   2.3900 3.904816 3.442421 
1 1 1   17   17    3 o   87.241   1.3439   76.153   1.6517   66.404   3.1979   86.566   3.4161   81.465   1.9628   93.017   1.8363 -11.55194 2.687806 
1 1 1   17   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17    6 o  132.754   2.4677  176.698   4.5576  175.012   10.144  178.074   8.2760  132.154   3.8378  133.354   3.1030 -1.199448 4.935352 
1 1 1   17   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17    8 o   36.104   1.4351   13.031   0.7287   13.268   1.5606   12.823   1.3670   36.411   2.1430   35.797   1.9094 0.6135445 2.870242 
1 1 1   17   17    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17   12 o  116.814   2.2091   0.0000   0.0000  ?   ?   136.609   5.1610  ?   ?   116.814   2.2091      ?      ? 
1 1 1   17   17   13 o  171.148   2.6789   0.0000   0.0000  ?   ?   293.480   9.1699  ?   ?   171.148   2.6789      ?      ? 
1 1 1   17   17   14 o  183.649   2.8646   0.0000   0.0000  ?   ?   338.116   10.522  ?   ?   183.649   2.8646      ?      ? 
1 1 1   17   17   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17   16 o   54.666   1.3474   29.816   1.0379   26.806   1.9507   33.239   2.2180   51.730   1.8855   57.602   1.9253 -5.871399 2.694743 
1 1 1   17   17   17 o   52.733   1.3528   27.862   1.0028   32.643   2.0920   23.461   1.9261   57.081   1.8325   48.384   1.9905 8.697701 2.705561 
1 1 1   17   17   18 o  150.681   1.8697  228.087   3.9691  227.162   7.5479  229.113   8.3712  150.394   2.5094  150.967   2.7725 -0.5727081 3.739494 
1 1 1   17   17   19 o  117.586   1.5236  138.877   2.5301  133.346   5.1302  144.258   4.9920  115.260   2.2255  119.911   2.0815 -4.651161 3.047241 
1 1 1   17   17   20 o   84.662   1.4547   71.893   1.7405   75.457   3.5789   68.518   3.3884   86.703   2.0639   82.622   2.0506 4.081078 2.909356 
1 1 1   17   17   21 o   54.396   1.3787   29.710   1.0597   31.430   2.1412   28.026   2.0982   55.958   1.9132   52.834   1.9856 3.124443 2.757360 
1 1 1   17   17   22 o   51.309   1.4995   26.487   1.0865   27.504   2.1412   25.439   2.2057   52.319   2.0463   50.299   2.1926 2.019508 2.999097 
1 1 1   17   17   23 o   30.387   1.8178   9.2541   0.7698   9.8918   1.7418   8.7490   1.3793   31.297   2.7827   29.476   2.3397 1.821114 3.635626 
1 1 1   17   17   24 o   50.616   1.4933   25.776   1.0661   25.528   2.0398   26.047   2.2333   50.374   2.0247   50.857   2.1957 -0.4828682 2.986697 
1 1 1   17   17   25 o   70.187   1.4517   49.653   1.4400   47.859   2.8907   51.434   2.8692   68.912   2.0974   71.463   2.0075 -2.551224 2.903318 
1 1 1   17   17   26 o   16.549   3.3917   2.5152   1.0491   4.8599   1.7295  -1.0998   2.6665   21.316   4.2066   11.782   5.3216 9.533760 6.783406 
1 1 1   17   17   27 o   36.408   1.7981   13.701   0.8958   11.637   1.9692   15.425   1.6435   33.757   2.9166   39.060   2.1039 -5.302277 3.596245 
1 1 1   17   17   28 o   52.926   1.6378   28.436   1.2256   27.540   2.4269   29.350   2.4760   52.080   2.3300   53.773   2.3023 -1.693226 3.275563 
1 1 1   17   17   29 o   14.799   3.6919   2.1206   0.9603   1.3793   1.7234   3.0536   2.1688   12.815   4.8677   16.783   5.5521 -3.968568 7.383766 
1 1 1   17   17   30 o   14.420   3.5102   2.1508   0.8609   2.2118   1.9200   2.1012   1.5606   14.721   5.2062   14.119   4.7096 0.6013479 7.020333 
1 1 1   17   17   31 o   12.135   3.4304   0.8813   0.9240   1.6650   1.6343  -0.1382   2.1258   13.108   4.7864   11.162   4.9153 1.946075 6.860780 
1 1 1   17   17   32 o   31.582   2.3047   10.224   0.9980   6.9611   1.7265   14.693   2.3654   25.706   3.3581   37.457   3.1575 -11.75120 4.609411 
1 1 1   17   17   33 o   36.808   1.8552   14.093   0.9628   12.617   1.8924   15.621   1.9599   34.793   2.7194   38.824   2.5241 -4.030670 3.710334 
1 1 1   17   17   34 o   38.986   2.0987   15.989   1.1300   15.458   1.9937   16.684   2.6081   38.492   2.5898   39.479   3.3032 -0.9866753 4.197364 
1 1 1   17   17   35 o   18.710   3.4998   4.3154   0.9554   5.0381   1.5944   3.2348   2.3839   21.116   3.9221   16.304   5.7976 4.812029 6.999667 
1 1 1   17   17   36 o   37.021   2.0293   14.504   1.0514   15.898   2.3470   13.372   1.9046   38.474   3.0501   35.569   2.6774 2.905510 4.058530 
1 1 1   17   18    0 o  115.454   1.3500  133.602   2.1980  121.319   4.3776  145.988   4.4145  110.112   1.9878  120.795   1.8273 -10.68262 2.700030 
1 1 1   17   18    1 o   53.346   2.0848   27.734   1.1934   30.339   4.2332   26.711   1.6620   55.020   3.8470   51.673   1.6082 3.347301 4.169578 
1 1 1   17   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   18    4 o  174.714   2.0511  304.962   5.0391  316.013   10.853  295.385   9.4065  177.651   3.0547  171.777   2.7380 5.873978 4.102154 
1 1 1   17   18    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   18    6 o   50.031   1.7285   0.0000   0.0000  ?   ?    25.043   1.7295  ?   ?    50.031   1.7285      ?      ? 
1 1 1   17   18    7 o  135.467   1.5702  183.247   2.9987  162.220   5.7170  206.444   6.3068  127.311   2.2453  143.622   2.1956 -16.31181 3.140395 
1 1 1   17   18    8 o   59.372   1.1499   35.232   0.9634   36.176   2.0183   34.370   1.8432   60.131   1.6783   58.612   1.5724 1.518608 2.299758 
1 1 1   17   18    9 o  106.598   1.3699  113.294   2.0540  120.739   4.4452  106.899   3.8185  109.838   2.0235  103.358   1.8472 6.479759 2.739850 
1 1 1   17   18   10 o  249.324   3.3563   0.0000   0.0000  ?   ?   623.035   16.736  ?   ?   249.324   3.3563      ?      ? 
1 1 1   17   18   11 o   55.021   1.2803   30.324   0.9839   29.980   2.1565   30.612   1.8094   54.730   1.9702   55.312   1.6356 -0.5820847 2.560640 
1 1 1   17   18   12 o  171.616   2.7056   0.0000   0.0000  ?   ?   295.075   9.2866  ?   ?   171.616   2.7056      ?      ? 
1 1 1   17   18   13 o   71.674   1.7316   0.0000   0.0000  ?   ?    51.416   2.4822  ?   ?    71.674   1.7316      ?      ? 
1 1 1   17   18   14 o   29.335   2.7960   0.0000   0.0000  ?   ?    8.6292   1.6404  ?   ?    29.335   2.7960      ?      ? 
1 1 1   17   18   15 o   96.636   2.0631   93.564   3.9875   93.564   3.9875  ?   ?    96.636   2.0631  ?   ?       ?      ? 
1 1 1   17   18   16 o   37.153   1.6399   14.571   0.8005   9.3450   1.7019   19.212   1.5114   30.508   2.7892   43.798   1.7254 -13.28971 3.279754 
1 1 1   17   18   17 o   78.851   1.3099   62.345   1.4583   61.034   2.9921   63.590   2.8447   78.036   1.9171   79.665   1.7854 -1.629150 2.619743 
1 1 1   17   18   18 o   81.888   1.2333   67.202   1.4275   70.748   2.8938   63.750   2.8170   84.022   1.7221   79.754   1.7661 4.268089 2.466664 
1 1 1   17   18   19 o   60.623   1.3540   36.870   1.1604   35.988   2.3286   37.746   2.3132   59.897   1.9438   61.348   1.8853 -1.450489 2.707916 
1 1 1   17   18   20 o  188.760   2.1502  359.641   5.7241  365.906   11.050  352.908   11.876  190.540   2.8996  186.980   3.1758 3.560013 4.300445 
1 1 1   17   18   21 o   14.899   3.3285   2.2261   0.7901   2.7126   1.6374   1.7725   1.5268   16.134   4.7555   13.664   4.6583 2.470176 6.656934 
1 1 1   17   18   22 o   41.915   1.6711   17.690   0.9899   18.285   1.9692   17.090   1.9907   42.630   2.3096   41.201   2.4158 1.428421 3.342193 
1 1 1   17   18   23 o  104.085   1.4415  108.631   2.1110  103.591   3.9383  114.453   4.5496  101.519   1.9397  106.651   2.1329 -5.132851 2.883030 
1 1 1   17   18   24 o   91.206   1.5371   83.574   1.9695   87.091   4.2701   80.563   3.6557   92.944   2.2971   89.468   2.0430 3.475342 3.074196 
1 1 1   17   18   25 o   82.394   1.4736   68.526   1.7140   72.281   3.3976   64.702   3.4591   84.699   2.0057   80.088   2.1595 4.611031 2.947282 
1 1 1   17   18   26 o   44.856   1.5051   20.494   0.9435   17.452   1.9261   23.415   1.8493   41.524   2.3193   48.189   1.9189 -6.664757 3.010186 
1 1 1   17   18   27 o   49.687   1.7243   25.102   1.2052   24.785   2.5498   25.387   2.2856   49.341   2.5838   50.034   2.2840 -0.6928787 3.448622 
1 1 1   17   18   28 o   47.289   1.5994   22.608   1.0655   25.534   2.2764   20.032   2.0029   50.152   2.2695   44.425   2.2543 5.726070 3.198787 
1 1 1   17   18   29 o   50.183   1.8999   26.183   1.3087   34.219   2.6819   18.524   2.5559   57.974   2.3130   42.392   3.0146 15.58201 3.799726 
1 1 1   17   18   30 o   43.696   1.9176   19.641   1.1845   18.933   2.3194   20.380   2.4207   42.895   2.7035   44.497   2.7201 -1.601219 3.835109 
1 1 1   17   18   31 o   13.981   3.2072   1.8504   0.8429  -0.1905   2.1166   3.2010   1.4008   11.046   4.8797   16.916   4.1632 -5.869949 6.414327 
1 1 1   17   18   32 o   28.885   3.2709   9.3177   1.2968   8.4787   2.6388   10.128   2.5498   27.201   5.0400   30.569   4.1705 -3.367983 6.541775 
1 1 1   17   18   33 o   53.439   1.9019   29.867   1.4304   32.376   2.8170   27.279   2.9061   55.859   2.5216   51.020   2.8480 4.839001 3.803877 
1 1 1   17   18   34 o   18.033   3.8129   3.9290   1.0642   5.7815   2.4269   2.4822   1.8954   21.415   5.6023   14.652   5.1737 6.763220 7.625808 
1 1 1   17   18   35 o   43.791   1.9691   20.064   1.2084   24.103   2.6819   16.752   2.1995   47.743   2.8086   39.838   2.7606 7.904392 3.938191 
1 1 1   17   18   36 o   14.663   3.8356   2.5193   1.0673   3.1918   2.1688   1.8678   2.1012   15.901   5.5421   13.426   5.3040 2.475115 7.671181 
1 1 1   17   19    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   19    1 o   36.285   3.2003   0.0000   0.0000  ?   ?    13.185   2.3224  ?   ?    36.285   3.2003      ?      ? 
1 1 1   17   19    2 o   75.185   2.9153   56.595   4.3837   56.595   4.3837  ?   ?    75.185   2.9153  ?   ?       ?      ? 
1 1 1   17   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   19    5 o  183.424   1.8968  335.785   4.8938  354.327   10.568  319.792   9.1146  188.116   2.8088  178.733   2.5498 9.382507 3.793529 
1 1 1   17   19    6 o   52.537   1.2215   27.677   0.9047   25.393   1.8217   29.930   1.7971   50.377   1.8081   54.696   1.6428 -4.318642 2.442938 
1 1 1   17   19    7 o  197.428   1.9873  389.963   5.5435  408.192   11.465  372.897   10.734  201.888   2.8394  192.968   2.7812 8.919571 3.974541 
1 1 1   17   19    8 o  190.522   1.8994  363.399   5.1163  370.283   10.417  356.754   10.055  192.293   2.7087  188.751   2.6635 3.541245 3.798804 
1 1 1   17   19    9 o  107.181   1.4197  114.814   2.1441  118.063   4.5496  111.919   4.0550  108.609   2.0945  105.753   1.9172 2.856239 2.839482 
1 1 1   17   19   10 o  135.091   1.6078  181.143   3.0153  196.758   6.9489  169.172   5.3268  140.176   2.4786  130.006   2.0487 10.16985 3.215695 
1 1 1   17   19   11 o  106.625   1.3914  113.521   2.0935  122.791   4.4114  105.148   3.9844  110.756   1.9915  102.494   1.9437 8.262665 2.782817 
1 1 1   17   19   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   19   13 o   71.863   1.5580   51.859   1.5723   49.628   3.3208   53.864   2.9860   70.383   2.3591   73.343   2.0356 -2.959427 3.115948 
1 1 1   17   19   14 o   7.5251   3.4562   0.0000   0.0000  ?   ?   -0.9062   1.1950  ?   ?    7.5251   3.4562      ?      ? 
1 1 1   17   19   15 o  157.655   1.8253  249.299   4.0676  253.145   8.3220  245.622   7.9565  158.837   2.6197  156.474   2.5424 2.362747 3.650572 
1 1 1   17   19   16 o   21.230   2.2958   4.5005   0.6604   6.0672   1.5421   3.3270   1.1551   24.564   3.1390   17.897   3.3510 6.666887 4.591583 
1 1 1   17   19   17 o   78.659   1.2579   61.898   1.3949   64.392   2.9553   59.667   2.6419   80.151   1.8436   77.167   1.7118 2.984047 2.515771 
1 1 1   17   19   18 o  123.539   1.5901  153.006   2.7637  156.500   5.9136  149.941   5.1886  124.835   2.3686  122.242   2.1223 2.592896 3.180262 
1 1 1   17   19   19 o  107.127   1.5565  115.150   2.3556  107.575   4.5742  123.193   4.8568  103.496   2.2098  110.758   2.1925 -7.262085 3.112979 
1 1 1   17   19   20 o   35.055   1.8806   12.716   0.8966   9.2805   1.8616   15.907   1.7295   30.321   3.0698   39.789   2.1734 -9.468082 3.761294 
1 1 1   17   19   21 o   78.151   1.3352   61.327   1.4753   59.391   2.9338   63.286   2.9676   76.906   1.9074   79.395   1.8689 -2.488541 2.670324 
1 1 1   17   19   22 o   68.874   1.3548   47.590   1.3160   49.032   2.7740   46.289   2.5037   69.854   1.9856   67.894   1.8438 1.959656 2.709652 
1 1 1   17   19   23 o   94.663   1.4815   90.230   1.9804   88.234   4.0520   92.138   3.8738   93.618   2.1641   95.707   2.0238 -2.089134 2.962921 
1 1 1   17   19   24 f   77.734   1.3997   60.836   1.5381   61.532   3.0382   60.122   3.1150   78.194   1.9427   77.274   2.0156 0.9197845 2.799408 
1 1 1   17   19   25 o   47.981   1.5358   23.221   1.0385   22.883   1.9722   23.596   2.1934   47.634   2.0702   48.329   2.2693 -0.6949043 3.071686 
1 1 1   17   19   26 o   67.661   1.4280   46.196   1.3624   51.775   2.8201   40.980   2.6358   71.628   1.9686   63.695   2.0691 7.933334 2.855921 
1 1 1   17   19   27 o   46.840   1.8515   22.483   1.2128   24.063   2.2979   20.718   2.5682   48.675   2.3604   45.005   2.8532 3.669640 3.703023 
1 1 1   17   19   28 o   24.927   3.1008   6.9337   1.0114   8.4081   1.8340   5.1210   2.2548   28.540   3.2130   21.314   5.3044 7.226665 6.201582 
1 1 1   17   19   29 o   18.075   3.5370   3.6836   0.9613   2.6849   2.0429   4.5711   1.8155   15.866   5.3884   20.283   4.5831 -4.416468 7.073926 
1 1 1   17   19   30 f   27.269   2.8563   7.9199   1.0979   8.9026   2.3255   7.0410   2.0797   28.872   4.0273   25.666   4.0515 3.205351 5.712626 
1 1 1   17   19   31 o   30.167   2.4140   9.4574   1.0079   6.8506   1.7879   12.826   2.3101   25.429   3.5155   34.906   3.3091 -9.476742 4.827955 
1 1 1   17   19   32 o   14.812   3.8879   1.9013   1.1217   2.9491   1.6312  -0.4055   3.5912   16.035   4.7523   13.589   6.1545 2.446090 7.775793 
1 1 1   17   19   33 o   44.842   1.7879   20.685   1.1234   18.005   2.0337   23.992   2.5098   41.687   2.4392   47.997   2.6146 -6.310268 3.575709 
1 1 1   17   19   34 f   26.889   3.3545   8.4803   1.2300   8.3282   2.6634   8.6108   2.2856   26.083   5.2901   27.696   4.1262 -1.613176 6.708993 
1 1 1   17   19   35 o   15.165   3.9826   2.5114   1.2300   0.7496   2.5375   4.1687   2.3869   12.478   5.4331   17.852   5.8246 -5.373398 7.965160 
1 1 1   17   19   36 o   35.365   2.5353   13.825   1.2637   14.951   2.6972   12.832   2.3777   36.620   3.6827   34.109   3.4855 2.511364 5.070548 
1 1 1   17   20    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   20    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   20    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   20    3 o   89.288   1.2357   79.766   1.5590   79.629   3.1918   79.897   3.0474   89.212   1.7889   89.364   1.7051 -0.1516800 2.471302 
1 1 1   17   20    4 o  191.355   1.9162  365.957   5.1738  384.080   10.899  349.581   9.8488  195.850   2.7826  186.860   2.6353 8.989990 3.832480 
1 1 1   17   20    5 o  186.888   1.9834  348.938   5.2208  365.534   11.158  334.344   9.8120  191.043   2.9201  182.733   2.6848 8.310684 3.966781 
1 1 1   17   20    6 o  131.288   1.5582  170.208   2.8233  190.894   6.6847  155.084   4.8875  138.089   2.4204  124.488   1.9631 13.60110 3.116416 
1 1 1   17   20    7 o   60.083   1.2628   36.242   1.0679   33.193   2.1780   39.174   2.0951   57.594   1.8909   62.572   1.6741 -4.978851 2.525505 
1 1 1   17   20    8 o   89.529   1.2485   80.041   1.5778   74.892   3.0136   85.700   3.3116   86.514   1.7417   92.544   1.7892 -6.030342 2.496955 
1 1 1   17   20    9 o  103.672   1.3164  107.553   1.9296  108.193   3.9137  106.930   3.8062  103.975   1.8820  103.369   1.8411 0.6067352 2.632809 
1 1 1   17   20   10 o  140.472   2.3148   0.0000   0.0000  ?   ?   197.585   6.5034  ?   ?   140.472   2.3148      ?      ? 
1 1 1   17   20   11 f  116.273   1.5313  134.842   2.5080  146.473   5.3852  124.705   4.6940  120.943   2.2263  111.603   2.1030 9.340088 3.062546 
1 1 1   17   20   12 o  118.582   1.6172  140.872   2.7099  139.748   5.5327  141.951   5.3115  118.114   2.3421  119.051   2.2308 -0.9366302 3.234457 
1 1 1   17   20   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   20   14 o   82.155   1.2895   66.906   1.4799   75.666   3.3546   59.990   2.6481   86.910   1.9299   77.400   1.7106 9.510231 2.578950 
1 1 1   17   20   15 o  150.903   1.7817  228.394   3.7999  232.937   7.7967  224.075   7.4127  152.358   2.5587  149.447   2.4800 2.910904 3.563351 
1 1 1   17   20   16 o   93.685   1.3290   86.232   1.7161   75.037   2.9399  101.932   4.1226   86.543   1.6985  100.826   2.0444 -14.28248 2.657936 
1 1 1   17   20   17 o   12.959   2.9927   1.6231   0.6253   1.9231   1.3855   1.3763   1.1397   13.895   4.4301   12.022   4.0248 1.873729 5.985365 
1 1 1   17   20   18 o   85.828   1.3326   73.895   1.6165   70.152   3.2041   77.706   3.2625   83.630   1.9156   88.026   1.8531 -4.396133 2.665293 
1 1 1   17   20   19 o   23.730   2.1083   6.3103   0.5948   3.5267   1.3455   8.5156   1.0660   18.324   3.7992   29.136   1.8293 -10.81233 4.216646 
1 1 1   17   20   20 o  128.809   1.5873  166.792   2.8883  165.661   5.6125  167.992   5.9505  128.377   2.1860  129.241   2.3021 -0.8639679 3.174582 
1 1 1   17   20   21 o   72.919   1.3502   53.094   1.3848   58.952   3.0136   48.114   2.5620   76.610   1.9669   69.228   1.8504 7.381989 2.700494 
1 1 1   17   20   22 o   83.523   1.4414   70.527   1.6895   78.007   3.3055   62.706   3.4560   88.113   1.8757   78.933   2.1892 9.180618 2.882851 
1 1 1   17   20   23 o   53.002   1.3714   28.329   1.0168   27.307   2.1934   29.212   1.8954   52.082   2.1057   53.922   1.7576 -1.840263 2.742840 
1 1 1   17   20   24 o   49.154   1.5470   24.301   1.0722   26.170   2.2794   22.641   2.0244   50.924   2.2381   47.384   2.1362 3.539337 3.093908 
1 1 1   17   20   25 o   47.418   1.7399   22.622   1.1541   20.942   2.0859   24.702   2.5835   45.503   2.2920   49.334   2.6184 -3.831417 3.479891 
1 1 1   17   20   26 o   57.423   1.5458   33.406   1.2534   35.684   2.5160   31.144   2.4975   59.397   2.1179   55.448   2.2521 3.948364 3.091557 
1 1 1   17   20   27 o   31.130   2.1531   9.8097   0.9267   11.124   2.1842   8.8412   1.6097   32.838   3.3257   29.422   2.7356 3.416445 4.306233 
1 1 1   17   20   28 f   41.138   1.8731   17.333   1.0860   17.787   2.0951   16.844   2.2548   41.746   2.5093   40.531   2.7817 1.215446 3.746259 
1 1 1   17   20   29 o   34.399   2.0542   12.550   0.9550   15.234   1.7910   9.4833   2.0459   38.645   2.3172   30.153   3.3926 8.491758 4.108422 
1 1 1   17   20   30 o   31.344   2.2425   10.120   0.9784   11.692   2.2579   8.9180   1.7265   33.373   3.3829   29.315   2.9446 4.057732 4.484936 
1 1 1   17   20   31 o   41.070   1.9781   17.230   1.1300   22.435   2.5774   13.167   2.0122   46.524   2.7700   35.616   2.8248 10.90786 3.956268 
1 1 1   17   20   32 o   31.366   2.7772   10.613   1.2206   12.961   2.6696   8.6354   2.2487   34.582   3.8598   28.150   3.9941 6.431114 5.554346 
1 1 1   17   20   33 o   14.421   3.8549   2.1095   1.0877   1.2134   2.0091   3.1672   2.3716   12.531   5.0971   16.310   5.7844 -3.778775 7.709702 
1 1 1   17   20   34 o   10.416   3.3686  -0.5858   1.0466  -0.0676   1.6589  -1.4715   2.8355   9.7958   4.3246   11.037   5.1659 -1.241087 6.737112 
1 1 1   17   20   35 o   34.548   2.1101   12.805   1.0252   14.438   2.0705   11.204   2.0306   36.865   2.8082   32.230   3.1501 4.634769 4.220134 
1 1 1   17   20   36 o   12.517   3.9196   0.4507   1.3515  -1.7418   4.1288   1.5176   2.0091   12.457   5.9502   12.578   5.1037 -0.1216850 7.839173 
1 1 1   17   21    0 o  234.059   2.2104  548.275   7.3112  525.050   14.205  572.906   15.065  228.959   3.1021  239.160   3.1496 -10.20091 4.420711 
1 1 1   17   21    1 o  208.401   2.1404  433.795   6.2911  465.543   13.339  405.454   11.907  215.591   3.0935  201.211   2.9589 14.38000 4.280723 
1 1 1   17   21    2 o   96.697   1.2629   93.587   1.7256   88.504   3.4253   98.746   3.4775   94.050   1.8210   99.345   1.7502 -5.295128 2.525726 
1 1 1   17   21    3 o  123.639   1.5372  152.862   2.6856  144.408   5.2163  161.833   5.5357  120.119   2.1713  127.160   2.1767 -7.040215 3.074484 
1 1 1   17   21    4 o   89.966   1.3005   79.266   1.6037   93.386   3.9168   69.476   2.7156   96.600   2.0273   83.332   1.6294 13.26756 2.600977 
1 1 1   17   21    5 o  142.587   1.5428  203.413   3.1098  209.378   6.3529  197.692   6.0918  144.633   2.1962  140.540   2.1673 4.092422 3.085512 
1 1 1   17   21    6 o  118.049   1.3872  138.458   2.2965  153.486   5.0903  126.105   4.1841  123.839   2.0552  112.259   1.8636 11.57989 2.774317 
1 1 1   17   21    7 o  165.242   1.8497  273.371   4.3171  252.810   8.4480  294.859   8.8289  158.885   2.6585  171.599   2.5725 -12.71346 3.699422 
1 1 1   17   21    8 o  104.886   1.3277  110.083   1.9659  110.500   4.0765  109.695   3.7970  105.075   1.9398  104.697   1.8133 0.3778534 2.655383 
1 1 1   17   21    9 o  127.655   1.4680  163.194   2.6459  161.142   5.4467  165.132   5.1456  126.869   2.1466  128.440   2.0031 -1.570740 2.936013 
1 1 1   17   21   10 o   43.276   1.4453   18.518   0.8713   21.175   2.0029   16.472   1.5421   45.987   2.1777   40.566   1.9008 5.420994 2.890608 
1 1 1   17   21   11 o   81.242   1.3834   65.177   1.5542   73.611   3.6618   58.958   2.7003   85.737   2.1355   76.748   1.7592 8.989464 2.766791 
1 1 1   17   21   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   21   13 o   41.353   1.4053   17.267   0.8116   15.329   1.7019   19.034   1.5514   39.110   2.1758   43.597   1.7792 -4.486229 2.810609 
1 1 1   17   21   14 o  148.890   1.7877  222.246   3.7617  231.285   7.7445  213.710   7.3144  151.827   2.5504  145.953   2.5058 5.874023 3.575407 
1 1 1   17   21   15 o  113.557   1.4176  129.161   2.2745  137.745   4.6817  121.049   4.4237  117.225   1.9969  109.889   2.0128 7.336037 2.835294 
1 1 1   17   21   16 o   34.780   1.4466   11.901   0.6861   13.649   1.6896   10.706   1.1551   36.876   2.2909   32.684   1.7670 4.192196 2.893221 
1 1 1   17   21   17 o   53.355   1.3109   28.192   0.9768   32.809   2.2241   24.576   1.7418   57.195   1.9443   49.515   1.7589 7.680443 2.621859 
1 1 1   17   21   18 o   31.976   1.7000   10.110   0.7463   11.502   1.8002   9.1238   1.2749   33.807   2.6624   30.146   2.1145 3.661602 3.399972 
1 1 1   17   21   19 o   80.939   1.4002   65.790   1.6020   63.557   3.2041   68.023   3.2041   79.560   2.0136   82.319   1.9461 -2.759285 2.800400 
1 1 1   17   21   20 o   84.651   1.3776   71.971   1.6393   71.922   3.4990   72.014   3.0843   84.601   2.0680   84.701   1.8207 -0.1003799 2.755237 
1 1 1   17   21   21 f   97.268   1.5267   94.681   2.0900  104.463   4.5220   86.274   3.8861  101.901   2.2188   92.635   2.0975 9.266014 3.053324 
1 1 1   17   21   22 o   65.101   1.4145   42.665   1.2989   43.693   2.5160   41.567   2.6849   65.930   1.9081   64.273   2.0887 1.656784 2.829024 
1 1 1   17   21   23 o  101.969   1.5045  104.349   2.1608  113.102   4.6418   96.725   4.0427  105.931   2.1909   98.006   2.0625 7.925255 3.009012 
1 1 1   17   21   24 o   56.094   1.4791   31.246   1.1571   38.680   2.6481   25.476   2.0552   61.918   2.1383   50.270   2.0441 11.64824 2.958202 
1 1 1   17   21   25 o   12.945   3.3946   1.4180   0.8333   1.0998   1.6681   1.7357   1.6650   12.278   4.7562   13.612   4.8448 -1.333365 6.789176 
1 1 1   17   21   26 o   58.786   1.5436   35.116   1.2712   33.629   2.7156   36.425   2.3900   57.548   2.3595   60.024   1.9909 -2.475857 3.087198 
1 1 1   17   21   27 o   13.417   3.0480   1.6281   0.7476   3.0874   1.4623   0.1014   1.5299   16.789   4.3284   10.046   4.2924 6.742990 6.095908 
1 1 1   17   21   28 o   15.778   3.5118   2.6217   0.9363   1.2349   2.2149   3.6372   1.6220   13.443   5.3981   18.112   4.4935 -4.669168 7.023623 
1 1 1   17   21   29 o   32.290   2.5254   11.316   1.0898   8.3128   2.3562   13.901   2.0275   27.852   4.2300   36.728   2.7602 -8.876215 5.050870 
1 1 1   17   21   30 o   10.751   3.5275  -0.7212   1.0118  -0.4147   1.4285  -1.4653   3.4683   8.8176   3.9420   12.684   5.8509 -3.866590 7.054954 
1 1 1   17   21   31 o   17.959   3.7157   3.6418   1.1281   5.7754   2.1750   1.3425   2.3439   22.371   4.9896   13.548   5.5072 8.823105 7.431373 
1 1 1   17   21   32 o   20.292   3.5511   4.7504   0.9866   6.2085   2.4084   3.7386   1.6712   22.681   5.3830   17.904   4.6328 4.777508 7.102110 
1 1 1   17   21   33 o   35.018   2.3914   12.967   1.1633   16.613   2.7126   10.230   2.0367   39.183   3.4614   30.853   3.3007 8.329803 4.782853 
1 1 1   17   21   34 o   47.130   2.1915   23.751   1.4524   23.212   3.0597   24.238   2.7648   46.424   3.2954   47.836   2.8899 -1.411652 4.383032 
1 1 1   17   21   35 o   10.869   3.4243  -0.3352   1.0802  -1.7633   1.9814   1.3763   2.3747   8.7349   4.1579   13.002   5.4418 -4.267398 6.848511 
1 1 1   17   22    0 o   77.379   1.1539   59.896   1.2624   57.913   2.4945   61.928   2.5559   76.082   1.6393   78.676   1.6243 -2.593529 2.307772 
1 1 1   17   22    1 o   77.064   1.1538   59.400   1.2568   62.552   2.5620   56.365   2.4668   79.071   1.6201   75.058   1.6433 4.012749 2.307610 
1 1 1   17   22    2 o   87.043   1.1729   75.832   1.4429   74.235   2.9215   77.390   2.8508   86.136   1.6958   87.950   1.6207 -1.813370 2.345751 
1 1 1   17   22    3 f   54.681   1.1577   29.924   0.8804   29.826   1.9661   30.004   1.5944   54.596   1.8006   54.765   1.4556 -0.1686745 2.315361 
1 1 1   17   22    4 o  118.278   1.4368  139.793   2.3908  143.594   5.1241  136.467   4.4820  119.778   2.1390  116.778   1.9191 3.000206 2.873686 
1 1 1   17   22    5 o   60.898   1.1941   37.379   1.0126   34.158   2.1780   40.179   1.8924   58.424   1.8640   63.373   1.4930 -4.948341 2.388227 
1 1 1   17   22    6 o  107.801   1.3888  115.773   2.1085  128.837   4.5343  104.417   3.9414  113.458   1.9982  102.145   1.9293 11.31375 2.777602 
1 1 1   17   22    7 o   58.189   1.1985   33.864   0.9848   34.443   2.0429   33.325   1.9016   58.668   1.7411   57.710   1.6475 0.9580917 2.396995 
1 1 1   17   22    8 o   63.667   1.1332   40.372   1.0080   42.639   2.2518   38.535   1.8248   65.274   1.7249   62.060   1.4702 3.214554 2.266388 
1 1 1   17   22    9 o  112.842   1.3857  126.959   2.1945  134.593   4.8046  120.539   4.0397  115.946   2.0719  109.739   1.8406 6.206688 2.771395 
1 1 1   17   22   10 o   66.402   1.3641   43.762   1.2564   47.493   2.9030   40.916   2.2149   68.868   2.1077   63.936   1.7321 4.932178 2.728102 
1 1 1   17   22   11 o   43.523   2.0857   0.0000   0.0000  ?   ?    18.973   1.8155  ?   ?    43.523   2.0857      ?      ? 
1 1 1   17   22   12 o   97.215   1.4422   94.154   1.9662  101.809   4.3407   87.816   3.5942  100.796   2.1532   93.633   1.9193 7.162926 2.884465 
1 1 1   17   22   13 o   96.840   1.3855   93.436   1.8877  107.001   4.0827   81.770   3.5113  103.340   1.9754   90.341   1.9434 12.99854 2.771050 
1 1 1   17   22   14 o   49.485   1.2596   23.893   0.8436   28.398   2.1350   20.951   1.3947   53.229   2.0055   45.742   1.5245 7.486458 2.519191 
1 1 1   17   22   15 o   93.907   1.4517   88.471   1.9269   91.807   3.8554   85.137   3.8523   95.682   2.0147   92.132   2.0906 3.550804 2.903389 
1 1 1   17   22   16 o   25.278   1.8957   6.3395   0.6610   8.8074   1.5084   4.4145   1.1766   29.606   2.5474   20.949   2.8081 8.656685 3.791397 
1 1 1   17   22   17 o   40.493   1.6158   16.496   0.9201   19.056   1.8924   14.073   1.7910   43.565   2.1719   37.422   2.3929 6.142700 3.231600 
1 1 1   17   22   18 o   44.968   1.4883   20.051   0.9358   24.017   2.1166   16.908   1.6773   48.898   2.1643   41.038   2.0436 7.859848 2.976679 
1 1 1   17   22   19 o   71.616   1.2922   51.492   1.3078   48.958   2.5989   54.058   2.6327   69.837   1.8607   73.394   1.7935 -3.556938 2.584364 
1 1 1   17   22   20 o  103.368   1.4400  107.417   2.1033  110.497   4.1595  104.267   4.2547  104.880   1.9830  101.855   2.0886 3.024673 2.880006 
1 1 1   17   22   21 o   60.470   1.3039   36.732   1.0879   36.723   1.9292   36.744   2.4945   60.496   1.5945   60.444   2.0635 0.5198669E-01 2.607748 
1 1 1   17   22   22 o   57.857   1.4604   32.829   1.1652   44.980   2.7740   24.029   2.0091   66.850   2.0748   48.864   2.0558 17.98651 2.920796 
1 1 1   17   22   23 o   69.511   1.5714   47.882   1.4947   54.783   3.6434   43.082   2.5344   73.607   2.4749   65.414   1.9372 8.193130 3.142893 
1 1 1   17   22   24 o   51.136   1.5085   26.431   1.0810   26.772   2.0152   26.035   2.3316   51.532   1.9553   50.740   2.2977 0.7926636 3.017030 
1 1 1   17   22   25 o   13.955   3.7637   1.5811   1.0333   1.3271   2.1105   1.8248   2.0244   13.576   5.3307   14.335   5.3145 -0.7586393 7.527319 
1 1 1   17   22   26 o   18.174   3.2437   3.6218   0.8264   3.6342   1.4961   3.6065   1.8463   18.280   4.1809   18.067   4.9606 0.2136517 6.487481 
1 1 1   17   22   27 o   59.508   1.7083   36.041   1.4356   37.162   2.9860   35.002   2.7648   60.372   2.4730   58.643   2.3573 1.728996 3.416501 
1 1 1   17   22   28 o   31.361   1.9401   9.9578   0.8428   11.412   1.9784   8.8781   1.4684   33.255   2.9745   29.467   2.4916 3.787554 3.880188 
1 1 1   17   22   29 o   20.425   2.9567   4.7005   0.8424   2.7709   1.6988   6.5987   1.6712   15.747   4.8875   25.104   3.3285 -9.356243 5.913322 
1 1 1   17   22   30 o   25.886   3.0332   7.3205   1.0757   5.8460   1.9814   9.0716   2.3531   22.783   4.5088   28.989   4.0586 -6.206146 6.066471 
1 1 1   17   22   31 o   43.015   1.9105   19.218   1.1610   20.460   2.3531   18.008   2.2917   44.418   2.6489   41.612   2.7537 2.805801 3.820901 
1 1 1   17   22   32 o   34.991   2.2355   12.819   1.0925   10.949   1.9476   15.209   2.4883   32.207   3.0237   37.775   3.2936 -5.568203 4.471082 
1 1 1   17   22   33 o   27.748   2.9864   8.6997   1.1650   8.9579   2.2303   8.4173   2.4392   28.393   3.9275   27.102   4.4999 1.290966 5.972823 
1 1 1   17   22   34 o   49.845   1.8044   26.075   1.2707   27.774   2.6173   24.472   2.4699   51.428   2.5447   48.261   2.5589 3.167118 3.608751 
1 1 1   17   22   35 o   27.691   2.6470   8.5283   1.0219   9.0010   2.2886   8.1469   1.8463   28.117   4.0699   27.266   3.3857 0.8513317 5.294052 
1 1 1   17   23    0 o  291.490   2.6049  851.139   10.729  897.063   22.115  807.862   20.840  299.118   3.6968  283.862   3.6709 15.25589 5.209727 
1 1 1   17   23    1 o  103.592   1.2898  107.130   1.8839   95.241   3.5912  120.250   3.9629   97.560   1.8405  109.624   1.8075 -12.06445 2.579620 
1 1 1   17   23    2 o  168.659   1.7519  284.752   4.1778  279.567   8.2391  290.086   8.4756  167.103   2.4653  170.215   2.4897 -3.112518 3.503725 
1 1 1   17   23    3 o  174.718   1.7981  303.957   4.4091  329.933   9.7014  282.317   8.0824  181.510   2.6724  167.925   2.4066 13.58513 3.596284 
1 1 1   17   23    4 o   64.494   1.1986   39.723   1.0376   52.980   2.7371   31.629   1.6712   72.760   1.8809   56.227   1.4861 16.53326 2.397165 
1 1 1   17   23    5 o  114.832   1.4591  131.986   2.3388  132.013   5.1579  131.964   4.2793  114.832   2.2458  114.831   1.8633 0.1335144E-02 2.918154 
1 1 1   17   23    6 o   83.437   1.2526   69.936   1.4664   65.566   3.0843   73.897   2.7955   80.937   1.9054   85.936   1.6265 -4.998657 2.505175 
1 1 1   17   23    7 o  184.944   2.0101  342.757   5.2537  342.561   10.282  342.961   10.743  184.898   2.7804  184.989   2.9036 -0.9094238E-01 4.020187 
1 1 1   17   23    8 o  155.626   1.6551  242.482   3.6379  239.696   7.0441  245.459   7.5233  154.708   2.2766  156.543   2.4030 -1.835724 3.310135 
1 1 1   17   23    9 o   82.842   1.3702   68.331   1.5916   73.743   3.5144   63.851   2.9092   85.818   2.0476   79.866   1.8213 5.952049 2.740374 
1 1 1   17   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   23   11 o   89.726   1.3031   80.311   1.6444   85.939   3.5635   75.488   3.0536   92.627   1.9236   86.824   1.7585 5.802956 2.606217 
1 1 1   17   23   12 o   93.196   1.3964   87.205   1.8318   83.432   3.8154   90.688   3.5236   91.242   2.0908   95.149   1.8516 -3.907257 2.792850 
1 1 1   17   23   13 o   36.364   1.6864   13.463   0.8275   19.523   1.7818   8.2084   1.5452   44.135   2.0185   28.593   2.7021 15.54203 3.372836 
1 1 1   17   23   14 o   29.557   1.7011   8.7234   0.6836   9.0562   1.6497   8.4879   1.1674   30.018   2.7478   29.095   2.0061 0.9231472 3.402161 
1 1 1   17   23   15 o   27.375   2.0973   7.7893   0.7693   6.0088   1.7111   9.2436   1.3978   24.404   3.5057   30.345   2.3031 -5.940672 4.194578 
1 1 1   17   23   16 o   42.892   1.4915   18.442   0.9027   19.034   1.8954   17.904   1.7234   43.543   2.1765   42.240   2.0400 1.302917 2.983050 
1 1 1   17   23   17 o   12.605   2.9338   1.5192   0.6096   1.1151   1.4408   1.8155   1.0568   11.980   4.4750   13.230   3.7952 -1.250568 5.867670 
1 1 1   17   23   18 o   71.907   1.3098   51.919   1.3309   49.702   2.6665   54.129   2.6573   70.368   1.8947   73.447   1.8090 -3.078987 2.619592 
1 1 1   17   23   19 o   92.512   1.3773   85.966   1.7995   86.302   3.4990   85.610   3.7048   92.710   1.8871   92.314   2.0066 0.3964539 2.754568 
1 1 1   17   23   20 o   55.489   1.4827   31.025   1.1597   28.093   2.3163   33.964   2.3224   52.845   2.1916   58.134   1.9975 -5.289051 2.965318 
1 1 1   17   23   21 o   88.049   1.3862   77.275   1.7060   85.887   3.8461   70.410   3.0659   92.388   2.0815   83.709   1.8313 8.678696 2.772397 
1 1 1   17   23   22 o   42.964   1.6397   18.905   0.9743   15.489   2.0367   22.039   1.8678   39.137   2.6020   46.791   1.9959 -7.653843 3.279346 
1 1 1   17   23   23 o   40.445   1.6514   17.116   0.8950   20.917   1.6558   12.644   1.9476   45.590   1.8160   35.299   2.7588 10.29043 3.302801 
1 1 1   17   23   24 o   17.706   3.8029   3.3522   1.0579   2.4269   2.0767   4.3131   2.1565   15.631   5.4255   19.781   5.3303 -4.149723 7.605762 
1 1 1   17   23   25 o   25.978   2.5516   7.1895   0.8533   7.7138   1.4592   6.4512   2.0552   27.509   2.6522   24.448   4.3599 3.061434 5.103269 
1 1 1   17   23   26 o   61.749   1.6593   38.761   1.4484   39.699   2.8815   37.813   2.9123   62.518   2.3046   60.980   2.3879 1.537987 3.318585 
1 1 1   17   23   27 o   17.757   3.4178   3.5310   0.9458   4.8875   1.7019   1.8340   2.1289   21.184   4.1653   14.331   5.4199 6.853213 6.835629 
1 1 1   17   23   28 o   17.618   3.5401   3.4664   0.9142   4.1656   2.0552   2.9061   1.6466   19.084   5.2310   16.152   4.7714 2.931614 7.080205 
1 1 1   17   23   29 o   43.151   1.5799   19.038   0.9619   20.982   1.9661   17.176   1.8831   45.336   2.1684   40.966   2.2984 4.369328 3.159817 
1 1 1   17   23   30 o   15.924   3.3948   2.7837   0.8666   1.5606   1.6404   4.1533   1.8371   12.840   4.7793   19.008   4.8226 -6.168260 6.789664 
1 1 1   17   23   31 o   16.503   4.2394   2.7304   1.4364   4.5373   2.4023   0.0430   3.5727   19.203   5.7827   13.802   6.2008 5.400667 8.478746 
1 1 1   17   23   32 o   58.223   1.8506   35.332   1.5197   36.634   3.2041   34.158   2.8907   59.155   2.7082   57.291   2.5229 1.864281 3.701261 
1 1 1   17   23   33 o   48.572   1.9033   24.752   1.3060   25.058   2.6911   24.462   2.5375   48.808   2.7568   48.336   2.6248 0.4724197 3.806508 
1 1 1   17   23   34 o   30.908   2.5248   10.303   1.0806   7.6677   1.8924   13.812   2.5190   26.380   3.5867   35.435   3.5545 -9.054493 5.049588 
1 1 1   17   23   35 o   9.6324   3.1759  -0.8423   0.9649  -0.1260   1.4377  -2.3040   2.9338   8.9350   3.9757   10.330   4.9537 -1.394807 6.351766 
1 1 1   17   24    0 o   40.481   1.1206   16.593   0.6180   10.715   1.1612   23.280   1.3210   32.723   1.7743   48.240   1.3692 -15.51626 2.241143 
1 1 1   17   24    1 o  216.417   2.1259  466.339   6.4561  511.027   14.239  429.269   11.812  225.823   3.1526  207.011   2.8529 18.81224 4.251864 
1 1 1   17   24    2 o  106.620   1.2986  113.774   1.9455  113.587   4.1626  113.937   3.6526  106.533   1.9536  106.708   1.7115 -0.1743546 2.597299 
1 1 1   17   24    3 o   55.594   1.1095   31.029   0.8463   30.182   1.9538   31.675   1.4930   54.919   1.7788   56.270   1.3266 -1.350834 2.219030 
1 1 1   17   24    4 o   71.309   1.1943   50.161   1.1680   55.990   2.8140   46.025   1.9968   74.795   1.8811   67.824   1.4720 6.971069 2.388616 
1 1 1   17   24    5 o  129.307   1.4511  167.141   2.6463  173.003   5.5818  161.857   5.0319  131.455   2.1231  127.160   1.9786 4.295212 2.902123 
1 1 1   17   24    6 o   79.774   1.2084   63.626   1.3533   64.595   2.9245   62.792   2.5190   80.335   1.8202   79.214   1.5900 1.120789 2.416897 
1 1 1   17   24    7 o   67.782   1.2892   45.632   1.2240   50.596   2.7310   41.601   2.2180   71.092   1.9207   64.471   1.7201 6.621437 2.578401 
1 1 1   17   24    8 o  110.853   1.5113  122.363   2.3540  134.329   5.1517  112.294   4.3346  115.808   2.2243  105.897   2.0466 9.910843 3.022568 
1 1 1   17   24    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   24   10 o  160.211   1.7436  256.433   3.9306  273.881   8.4879  241.385   7.3206  165.249   2.5682  155.172   2.3589 10.07689 3.487113 
1 1 1   17   24   11 o   55.935   1.2835   31.583   0.9956   29.037   2.1780   33.727   1.8340   53.831   2.0231   58.039   1.5800 -4.208603 2.566904 
1 1 1   17   24   12 o   81.351   1.3665   65.609   1.5541   75.034   3.5144   58.138   2.7863   86.524   2.0309   76.178   1.8288 10.34597 2.732930 
1 1 1   17   24   13 o  113.064   1.5694  128.275   2.5082  133.491   5.0381  123.104   4.9951  115.359   2.1836  110.769   2.2547 4.590057 3.138801 
1 1 1   17   24   14 o   50.266   1.3490   25.271   0.9551   28.941   2.0152   21.965   1.8155   53.729   1.8754   46.803   1.9395 6.925873 2.697927 
1 1 1   17   24   15 o   58.425   1.3805   34.528   1.1223   26.708   2.1965   42.698   2.2948   51.587   2.1289   65.263   1.7581 -13.67647 2.761009 
1 1 1   17   24   16 o   31.145   1.8280   9.7570   0.7995   9.7751   1.7172   9.7413   1.4961   31.159   2.7556   31.131   2.4029 0.2872467E-01 3.656091 
1 1 1   17   24   17 o   25.511   2.2980   6.9599   0.7472   9.9256   1.5053   4.0366   1.4838   31.415   2.3958   19.608   3.9222 11.80724 4.596066 
1 1 1   17   24   18 o   39.383   1.5675   15.374   0.8540   17.489   2.0122   13.815   1.4838   41.683   2.4137   37.084   2.0005 4.598190 3.134959 
1 1 1   17   24   19 o   61.442   1.4385   37.993   1.2464   36.339   2.5590   39.564   2.4299   60.122   2.1282   62.762   1.9358 -2.640335 2.876907 
1 1 1   17   24   20 o   86.208   1.3815   74.607   1.6775   76.677   3.5666   72.769   3.1672   87.315   2.0424   85.102   1.8608 2.212585 2.762977 
1 1 1   17   24   21 o   33.211   2.2263   11.236   1.0402   10.282   2.1258   12.150   2.0367   31.794   3.3431   34.628   2.9409 -2.833389 4.452553 
1 1 1   17   24   22 o   16.327   3.2973   2.5852   0.9327   4.7862   1.8278   0.2918   1.9046   21.119   4.4651   11.535   4.8529 9.583888 6.594513 
1 1 1   17   24   23 o   12.118   3.7025  -0.0507   1.1405   0.5437   1.9108  -0.9308   2.8293   11.902   4.9249   12.334   5.5300 -0.4314442 7.405091 
1 1 1   17   24   24 f   38.080   2.0964   14.859   1.1240   13.637   2.2856   16.042   2.2118   36.488   3.1320   39.673   2.7876 -3.185238 4.192852 
1 1 1   17   24   25 o   37.955   1.8371   14.704   0.9807   15.120   1.8708   14.245   2.0613   38.566   2.4255   37.344   2.7599 1.222885 3.674254 
1 1 1   17   24   26 o   57.287   1.7621   33.441   1.4217   38.225   2.9583   29.015   2.7371   61.263   2.4145   53.312   2.5671 7.951176 3.524174 
1 1 1   17   24   27 o   74.042   1.5048   55.694   1.5646   55.526   2.9276   55.886   3.3608   74.003   1.9780   74.082   2.2683 -0.7911682E-01 3.009608 
1 1 1   17   24   28 f   30.430   2.3140   9.9066   0.9573   12.328   1.8493   7.3083   1.9845   34.598   2.6726   26.262   3.7783 8.336815 4.628017 
1 1 1   17   24   29 o   17.764   3.8684   3.6654   1.0906   2.7587   2.1750   4.5773   2.1873   15.821   5.5465   19.708   5.3940 -3.887261 7.736854 
1 1 1   17   24   30 o   12.415   3.8218   0.3278   1.1970   0.7649   1.9077  -0.4086   3.2133   11.831   4.9098   13.000   5.8581 -1.168395 7.643536 
1 1 1   17   24   31 o   21.300   3.1505   5.1812   0.9155   6.0488   1.9814   4.4360   1.7019   22.982   4.4704   19.618   4.4404 3.363995 6.300915 
1 1 1   17   24   32 o   27.013   2.5676   7.9571   0.9722   9.6061   2.0613   6.4850   1.8401   29.761   3.4631   24.265   3.7917 5.495527 5.135181 
1 1 1   17   24   33 o   35.607   2.4017   13.550   1.1922   16.085   2.7402   11.597   2.1105   38.368   3.5709   32.845   3.2128 5.523445 4.803480 
1 1 1   17   24   34 o   47.802   2.1813   24.643   1.4568   24.008   3.1549   25.187   2.7064   46.908   3.3629   48.696   2.7789 -1.787506 4.362512 
1 1 1   17   25    0 o   50.806   0.9679   25.760   0.6910   26.779   1.4961   24.886   1.2841   51.735   1.4459   49.876   1.2873 1.858917 1.935887 
1 1 1   17   25    1 f   83.853   1.1421   69.920   1.3406   75.712   2.9860   65.200   2.4330   86.982   1.7164   80.724   1.5070 6.257538 2.284116 
1 1 1   17   25    2 o  151.958   1.6199  230.801   3.4655  238.605   7.4066  223.939   6.5126  154.358   2.3992  149.558   2.1773 4.800034 3.239851 
1 1 1   17   25    3 o  123.177   1.4567  151.898   2.5375  153.446   5.0749  150.350   5.0749  123.806   2.0496  122.549   2.0706 1.256950 2.913415 
1 1 1   17   25    4 o   55.631   1.1950   31.533   0.9115   26.490   1.9876   35.804   1.6835   51.442   1.9319   59.820   1.4071 -8.378330 2.389982 
1 1 1   17   25    5 o   85.280   1.3345   72.859   1.6037   71.578   3.3515   74.035   3.0751   84.556   1.9819   86.004   1.7877 -1.448418 2.669047 
1 1 1   17   25    6 o   69.008   1.2473   47.941   1.2003   44.612   2.5866   50.823   2.2395   66.753   1.9375   71.263   1.5713 -4.509995 2.494522 
1 1 1   17   25    7 o   31.557   2.4299   9.2525   0.9642   12.936   2.9276   7.4434   1.4377   35.864   4.0816   27.250   2.6380 8.613897 4.859847 
1 1 1   17   25    8 o  132.319   2.7338   0.0000   0.0000  ?   ?   175.611   7.2346  ?   ?   132.319   2.7338      ?      ? 
1 1 1   17   25    9 o   75.798   1.2216   57.122   1.2874   61.382   2.9430   53.809   2.2886   78.283   1.8797   73.314   1.5609 4.969124 2.443274 
1 1 1   17   25   10 o   25.278   1.8079   6.4259   0.6415   6.1839   1.3609   6.6417   1.2134   24.821   2.7415   25.735   2.3575 -0.9148502 3.615742 
1 1 1   17   25   11 o   49.111   1.3256   23.623   0.9002   29.202   2.1504   19.605   1.5483   53.980   1.9918   44.241   1.7498 9.739506 2.651294 
1 1 1   17   25   12 o   71.445   1.2041   51.114   1.2151   52.040   2.5160   50.249   2.3501   72.067   1.7456   70.823   1.6591 1.244247 2.408248 
1 1 1   17   25   13 o   45.587   1.5158   20.828   0.9674   21.117   2.1166   20.585   1.7818   45.866   2.3074   45.309   1.9662 0.5573044 3.031527 
1 1 1   17   25   14 o   78.905   1.3125   61.876   1.4440   68.189   3.2840   56.921   2.5774   82.450   1.9915   75.360   1.7101 7.089218 2.624951 
1 1 1   17   25   15 o   34.163   1.6788   11.750   0.8087   12.835   1.6220   10.672   1.6128   35.745   2.2689   32.581   2.4751 3.164307 3.357657 
1 1 1   17   25   16 o   78.761   1.3130   62.215   1.4606   57.449   2.8508   67.221   2.9952   75.665   1.8838   81.856   1.8296 -6.190628 2.626040 
1 1 1   17   25   17 o   27.420   2.4231   7.6244   0.9363   7.4250   1.9476   7.8090   1.8033   27.056   3.5993   27.784   3.2452 -0.7274704 4.846234 
1 1 1   17   25   18 o   88.527   1.4345   78.754   1.7955   77.304   3.6065   80.191   3.5758   87.710   2.0559   89.345   2.0011 -1.634521 2.869039 
1 1 1   17   25   19 o   95.602   1.4240   91.840   1.9244   95.097   3.9383   88.729   3.7632   97.256   2.0247   93.948   2.0028 3.307411 2.847929 
1 1 1   17   25   20 o   17.036   3.3561   2.7920   0.9717   4.5005   1.4377  -0.7711   2.9983   21.035   3.4174   13.037   5.7771 7.997875 6.712244 
1 1 1   17   25   21 f   46.999   1.6155   22.350   1.0641   23.175   2.0029   21.415   2.2702   47.962   2.0881   46.037   2.4656 1.924694 3.230998 
1 1 1   17   25   22 o   36.193   2.1159   13.558   1.0560   10.608   2.1719   16.349   2.0552   32.210   3.3715   40.175   2.5577 -7.965584 4.231892 
1 1 1   17   25   23 o   56.974   1.6694   32.844   1.3432   30.330   2.5989   35.534   2.7802   54.716   2.3749   59.233   2.3468 -4.517303 3.338829 
1 1 1   17   25   24 o   36.438   1.9365   13.349   0.9758   11.919   1.6927   15.295   2.3040   34.237   2.4720   38.638   2.9815 -4.401463 3.872982 
1 1 1   17   25   25 o   70.230   1.7310   50.009   1.7088   53.219   3.7110   47.269   3.1672   72.250   2.5681   68.211   2.3217 4.039444 3.462003 
1 1 1   17   25   26 o   62.008   1.6054   39.119   1.4005   33.439   2.7034   45.226   2.9061   57.294   2.3592   66.721   2.1778 -9.427765 3.210708 
1 1 1   17   25   27 o   32.916   2.5127   11.354   1.1643   13.004   2.4146   9.8181   2.2487   35.279   3.4221   30.552   3.6801 4.726730 5.025321 
1 1 1   17   25   28 o   28.418   2.5794   8.6846   0.9922   9.5846   1.7756   7.5448   2.2487   30.396   2.9208   26.441   4.2524 3.955730 5.158838 
1 1 1   17   25   29 o   9.1607   3.2439  -3.0040   1.0068  -3.4314   1.4131  -1.9446   3.5021   5.9706   2.9732   12.351   5.7664 -6.380119 6.487823 
1 1 1   17   25   30 o   19.029   4.0885   4.4157   1.2067   3.6833   2.3593   5.1825   2.4699   17.515   5.7907   20.542   5.7733 -3.027521 8.177005 
1 1 1   17   25   31 o   27.342   3.2285   8.5365   1.2071   7.0042   2.3470   10.159   2.4852   24.351   4.9911   30.333   4.0966 -5.982550 6.456997 
1 1 1   17   25   32 o   47.185   2.1035   23.750   1.3926   25.780   2.7034   21.593   2.8723   49.492   2.7311   44.879   3.2001 4.612560 4.207075 
1 1 1   17   25   33 o   36.287   2.1654   14.098   1.1041   13.523   2.0521   14.767   2.3900   35.633   2.8795   36.941   3.2349 -1.308643 4.330808 
1 1 1   17   25   34 f   12.342   3.5382   0.4604   1.1463   2.8477   2.0490  -2.5713   2.6020   15.129   5.3755   9.5543   4.6020 5.574437 7.076334 
1 1 1   17   26    0 o   36.489   1.0515   13.731   0.5185   10.420   1.1213   16.580   0.9646   32.267   1.7375   40.710   1.1847 -8.443127 2.102963 
1 1 1   17   26    1 f  117.982   1.2874  139.256   2.1470  133.150   4.1994  145.643   4.3930  115.338   1.8205  120.627   1.8209 -5.289886 2.574838 
1 1 1   17   26    2 o  153.048   1.6126  234.072   3.4720  243.118   7.4650  226.207   6.4911  155.795   2.3958  150.302   2.1594 5.493210 3.225296 
1 1 1   17   26    3 o  131.258   1.4860  172.350   2.7497  175.989   5.7999  169.070   5.2285  132.567   2.1875  129.949   2.0118 2.617569 2.971961 
1 1 1   17   26    4 o  116.283   1.4634  134.457   2.3752  145.502   5.3576  125.660   4.2670  120.531   2.2225  112.035   1.9043 8.496574 2.926745 
1 1 1   17   26    5 o  158.389   1.8502  250.765   4.1111  260.779   8.9764  242.304   7.5848  161.275   2.7829  155.504   2.4388 5.770432 3.700320 
1 1 1   17   26    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   26    7 o   82.930   1.2791   68.665   1.4940   72.911   3.2010   64.948   2.8017   85.323   1.8758   80.537   1.7394 4.785095 2.558146 
1 1 1   17   26    8 f   51.747   1.1977   26.661   0.8668   28.588   1.9354   25.098   1.5698   53.426   1.8113   50.069   1.5676 3.357136 2.395443 
1 1 1   17   26    9 o   19.337   2.4636   4.1612   0.6202   2.0828   1.3394   5.9535   1.1551   14.310   4.3196   24.365   2.3704 -10.05461 4.927261 
1 1 1   17   26   10 o   27.747   1.7613   7.8672   0.6637   10.933   1.3916   5.0719   1.2687   33.024   2.1070   22.470   2.8231 10.55375 3.522683 
1 1 1   17   26   11 o   64.382   1.2268   40.304   1.0763   49.917   2.6972   33.921   1.7910   70.567   1.9111   58.197   1.5387 12.37082 2.453561 
1 1 1   17   26   12 o   42.041   1.3578   17.757   0.8008   21.102   1.6589   14.635   1.5483   45.883   1.8077   38.200   2.0266 7.683189 2.715677 
1 1 1   17   26   13 o  102.219   1.4090  104.704   2.0347  111.735   4.2025   98.104   3.9444  105.543   1.9909   98.896   1.9942 6.647385 2.817917 
1 1 1   17   26   14 o   16.388   2.7291   2.5687   0.6050   4.7124   1.6497   1.3271   0.9554   21.221   4.0325   11.555   3.6783 9.665982 5.458113 
1 1 1   17   26   15 o   70.323   1.2829   49.397   1.2606   47.321   2.2856   51.951   2.8109   68.700   1.6634   71.946   1.9535 -3.246292 2.565744 
1 1 1   17   26   16 o   54.417   1.3562   29.657   1.0412   32.757   2.1903   26.849   1.9845   57.121   1.9173   51.714   1.9187 5.406677 2.712482 
1 1 1   17   26   17 o   73.093   1.3902   53.670   1.4349   53.376   2.9583   53.947   2.7863   72.888   2.0294   73.298   1.9007 -0.4101868 2.780459 
1 1 1   17   26   18 o   84.154   1.4178   71.171   1.6872   72.545   3.4038   69.820   3.3454   84.960   2.0032   83.349   2.0069 1.611641 2.835521 
1 1 1   17   26   19 o   57.545   1.4572   33.249   1.1805   38.369   2.4852   28.616   2.2487   61.765   2.0119   53.325   2.1085 8.440086 2.914326 
1 1 1   17   26   20 o   35.273   1.8902   12.585   0.9422   13.339   1.9108   11.852   1.8586   36.321   2.6304   34.225   2.7152 2.096451 3.780376 
1 1 1   17   26   21 o   30.667   2.0966   9.6850   0.8767   8.6845   1.9907   10.472   1.5667   29.152   3.4143   32.182   2.4341 -3.030647 4.193145 
1 1 1   17   26   22 o   47.916   1.6079   23.191   1.0874   21.059   2.0951   25.491   2.2610   45.624   2.2960   50.208   2.2516 -4.583950 3.215837 
1 1 1   17   26   23 o   71.510   1.5005   51.772   1.5152   54.691   3.0198   48.832   3.0413   73.561   2.0526   69.459   2.1893 4.101944 3.000990 
1 1 1   17   26   24 o   14.570   3.6221   2.0437   0.8775   1.9814   2.3931   2.0797   1.3855   15.097   5.7356   14.043   4.4250 1.054189 7.244165 
1 1 1   17   26   25 o   19.722   3.7571   4.4132   1.0953   5.3483   2.0490   3.3393   2.3531   21.959   4.7979   17.485   5.7832 4.474194 7.514295 
1 1 1   17   26   26 o   37.035   2.1190   14.404   1.0694   16.180   1.9476   12.242   2.3716   39.803   2.4466   34.266   3.4605 5.536926 4.238062 
1 1 1   17   26   27 o   13.368   3.8435   1.2019   1.1411   1.1182   2.2610   1.2872   2.3040   13.203   5.3949   13.533   5.4760 -0.3298826 7.687039 
1 1 1   17   26   28 o   20.294   3.8518   4.8480   1.1564   6.3283   2.3808   3.4499   2.2487   23.324   5.2331   17.264   5.6534 6.059940 7.703631 
1 1 1   17   26   29 o   39.831   2.1706   16.709   1.2061   18.162   2.2886   15.090   2.5498   41.856   2.7339   37.805   3.3722 4.050819 4.341237 
1 1 1   17   26   30 f   14.712   3.7886   2.1867   1.0294   1.0199   1.8063   3.7325   2.3931   11.914   4.8374   17.509   5.8320 -5.595027 7.577174 
1 1 1   17   26   31 o   11.454   3.5121  -0.0016   1.1163  -1.5698   2.3071   1.4684   2.1627   9.8216   4.6083   13.086   5.3011 -3.264353 7.024117 
1 1 1   17   26   32 o   19.686   4.3227   5.0665   1.3292   4.6449   2.5897   5.5112   2.7310   18.904   6.0598   20.468   6.1661 -1.564001 8.645324 
1 1 1   17   26   33 o   12.094   3.5781   0.9251   0.9476   0.0061   1.5114   2.4699   2.5405   9.4124   4.1448   14.776   5.8338 -5.363653 7.156275 
1 1 1   17   27    0 o  128.504   1.3729  164.943   2.4882  174.502   5.2715  156.398   4.7124  132.017   1.9965  124.990   1.8851 7.026955 2.745881 
1 1 1   17   27    1 o   95.668   1.2603   91.730   1.6906   90.071   3.6342   93.174   3.1611   94.850   1.9157   96.485   1.6381 -1.635063 2.520620 
1 1 1   17   27    2 o   78.132   1.2938   60.425   1.3872   66.002   3.3178   56.417   2.3839   81.185   2.0433   75.080   1.5876 6.105064 2.587580 
1 1 1   17   27    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   27    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   27    5 o   51.480   1.1983   26.511   0.8664   26.886   1.8678   26.186   1.6159   51.816   1.8023   51.144   1.5797 0.6710815 2.396641 
1 1 1   17   27    6 o   14.419   2.6410   2.0537   0.6211  -1.2257   2.1197   3.4130   0.8786   10.388   4.7149   18.450   2.3810 -8.061317 5.282018 
1 1 1   17   27    7 o   69.498   1.1986   48.252   1.1658   49.760   2.5682   46.998   2.1350   70.483   1.8219   68.514   1.5581 1.968605 2.397264 
1 1 1   17   27    8 o   69.418   1.2591   47.896   1.2057   51.161   2.8232   45.462   2.1043   71.453   1.9755   67.382   1.5615 4.070686 2.518130 
1 1 1   17   27    9 o   67.199   1.2433   44.550   1.1505   50.507   2.7494   40.265   1.9784   70.990   1.9365   63.409   1.5600 7.580734 2.486694 
1 1 1   17   27   10 o   83.764   1.3054   69.705   1.5257   76.990   3.4621   63.965   2.7279   87.629   1.9755   79.900   1.7071 7.729134 2.610869 
1 1 1   17   27   11 o   71.561   1.2446   51.344   1.2514   51.011   2.6726   51.637   2.3531   71.332   1.8734   71.790   1.6389 -0.4580460 2.489104 
1 1 1   17   27   12 o   45.792   1.3303   20.892   0.8562   24.419   1.8616   17.888   1.5852   49.348   1.8862   42.237   1.8765 7.110977 2.660674 
1 1 1   17   27   13 o   18.701   2.6113   3.7491   0.6846   1.6282   1.3332   5.9873   1.4070   13.021   4.3531   24.381   2.8854 -11.36018 5.222526 
1 1 1   17   27   14 o   15.571   3.1632   2.5229   0.7465   1.9446   1.5944   3.0321   1.4039   14.200   4.7603   16.941   4.1668 -2.740729 6.326366 
1 1 1   17   27   15 o   69.424   1.2763   48.113   1.2473   53.972   2.6941   43.063   2.3224   73.335   1.8369   65.514   1.7725 7.820976 2.552606 
1 1 1   17   27   16 o   32.063   1.8875   10.367   0.8555   10.144   1.7234   10.586   1.6988   31.716   2.7169   32.409   2.6209 -0.6935902 3.774993 
1 1 1   17   27   17 o   52.081   1.5671   27.275   1.1529   29.384   2.3624   25.264   2.2518   54.051   2.1853   50.111   2.2468 3.940159 3.134272 
1 1 1   17   27   18 o   18.166   3.2934   3.5440   0.8653   4.3930   1.6742   2.6358   1.7910   20.340   4.2534   15.992   5.0294 4.347978 6.586806 
1 1 1   17   27   19 o   49.491   1.4249   24.460   0.9901   28.889   2.1688   20.739   1.8217   53.581   2.0239   45.401   2.0062 8.180332 2.849764 
1 1 1   17   27   20 o   64.937   1.5250   42.432   1.3963   44.587   2.9614   40.510   2.6419   66.476   2.2274   63.399   2.0836 3.076450 3.050030 
1 1 1   17   27   21 o   42.639   1.7925   18.436   1.0778   16.506   2.1135   20.444   2.1995   40.342   2.6195   44.937   2.4474 -4.595615 3.584910 
1 1 1   17   27   22 o   42.868   1.8101   18.652   1.0967   19.261   2.2518   18.073   2.1381   43.544   2.5856   42.192   2.5338 1.352139 3.620182 
1 1 1   17   27   23 o   55.082   1.6205   30.748   1.2399   30.434   2.2303   31.141   2.7924   54.851   2.0330   55.314   2.5242 -0.4622459 3.241097 
1 1 1   17   27   24 o   23.649   3.0688   5.9269   0.9630   7.2714   2.3255   4.9766   1.6435   25.795   4.6800   21.503   3.9708 4.292341 6.137570 
1 1 1   17   27   25 o   42.090   1.5412   18.136   0.9063   20.082   1.7418   16.027   1.8893   44.525   1.9560   39.654   2.3822 4.870899 3.082314 
1 1 1   17   27   26 o   10.998   3.4277  -0.2121   1.0318  -0.2396   1.9507  -0.1812   2.1903   10.658   4.6994   11.339   4.9913 -0.6809425 6.855438 
1 1 1   17   27   27 o   31.991   2.4125   10.834   1.0717   11.661   1.9968   9.8765   2.3132   33.503   2.9800   30.480   3.7947 3.023104 4.824956 
1 1 1   17   27   28 o   53.695   1.8689   29.678   1.4143   32.861   3.0198   26.874   2.6604   56.369   2.6786   51.021   2.6071 5.348896 3.737892 
1 1 1   17   27   29 o   23.372   3.1604   6.2463   1.0000   7.1485   1.8555   5.1917   2.1688   25.837   3.5908   20.906   5.2017 4.930582 6.320744 
1 1 1   17   27   30 f   32.025   2.4084   10.798   1.0651   9.4433   1.8371   12.666   2.5344   29.875   3.0746   34.176   3.7079 -4.300499 4.816799 
1 1 1   17   27   31 f   30.628   2.1654   9.9786   0.9347   9.2682   1.7572   10.786   1.9968   29.521   2.9762   31.735   3.1460 -2.214220 4.330733 
1 1 1   17   27   32 o   14.645   3.7132   2.5137   0.9715   3.0321   2.1320   2.0797   1.7848   15.668   5.4916   13.623   4.9993 2.045194 7.426302 
1 1 1   17   27   33 o   31.675   2.4098   10.961   1.0704   11.526   2.3409   10.485   1.9722   32.237   3.6307   31.112   3.1695 1.124519 4.819541 
1 1 1   17   28    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   28    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   28    2 o   95.460   1.2136   91.315   1.6361   88.329   3.3300   94.200   3.2164   93.920   1.7728   96.999   1.6579 -3.079086 2.427264 
1 1 1   17   28    3 o   36.031   1.2307   12.574   0.5969   15.474   1.5421   10.743   0.9738   39.302   1.9619   32.760   1.4863 6.542530 2.461333 
1 1 1   17   28    4 o   72.476   1.1092   52.452   1.1336   58.629   2.3900   46.879   2.1565   76.525   1.5616   68.428   1.5758 8.097641 2.218480 
1 1 1   17   28    5 o   57.472   1.1259   32.589   0.8980   37.567   2.0982   28.864   1.5698   61.247   1.7129   53.697   1.4617 7.550407 2.251779 
1 1 1   17   28    6 o   58.343   1.1917   33.902   0.9655   35.783   2.2057   32.437   1.7172   59.765   1.8453   56.920   1.5085 2.845543 2.383406 
1 1 1   17   28    7 o   39.047   1.1434   15.306   0.6276   14.638   1.3179   15.913   1.1981   38.228   1.7237   39.866   1.5026 -1.637917 2.286736 
1 1 1   17   28    8 o   37.013   1.3667   13.591   0.7064   15.332   1.6036   12.220   1.2626   39.105   2.0504   34.922   1.8077 4.183010 2.733485 
1 1 1   17   28    9 o   60.037   1.2248   36.428   1.0229   32.794   2.1934   39.604   1.9169   57.192   1.9176   62.881   1.5243 -5.688549 2.449574 
1 1 1   17   28   10 o   70.523   1.2388   49.793   1.2344   52.709   2.5528   47.063   2.3900   72.520   1.7601   68.527   1.7439 3.992805 2.477696 
1 1 1   17   28   11 f   69.252   1.2016   47.622   1.1659   54.371   2.6051   42.154   2.1105   73.646   1.7686   64.858   1.6270 8.787560 2.403161 
1 1 1   17   28   12 o   91.864   1.3474   84.696   1.7424   83.961   3.6772   85.359   3.3116   91.469   2.0101   92.260   1.7947 -0.7911835 2.694706 
1 1 1   17   28   13 o   71.778   1.2677   51.689   1.2815   51.441   2.7003   51.914   2.4392   71.602   1.8856   71.953   1.6950 -0.3516617 2.535445 
1 1 1   17   28   14 o   94.779   1.4482   90.322   1.9306   88.587   4.0796   91.880   3.6649   93.888   2.1726   95.670   1.9154 -1.781891 2.896362 
1 1 1   17   28   15 o   73.381   1.3222   53.990   1.3699   51.908   2.6266   56.261   2.8631   71.910   1.8263   74.851   1.9125 -2.940834 2.644438 
1 1 1   17   28   16 o   54.181   1.3404   29.604   1.0125   28.155   2.2026   30.837   1.8739   52.926   2.0809   55.437   1.6901 -2.511486 2.680770 
1 1 1   17   28   17 o   61.818   1.4223   38.390   1.2423   40.867   2.5620   36.059   2.4115   63.752   2.0094   59.884   2.0135 3.867935 2.844611 
1 1 1   17   28   18 o  129.946   1.6681  170.224   3.0644  177.076   6.2239  163.578   6.0365  132.526   2.3482  127.365   2.3698 5.160896 3.336107 
1 1 1   17   28   19 o   31.488   2.3276   10.089   1.0260   10.260   2.2456   9.9441   1.8893   31.689   3.5433   31.288   3.0192 0.4009705 4.655127 
1 1 1   17   28   20 f   52.548   1.6145   27.958   1.1939   26.659   2.4852   29.159   2.2979   51.337   2.4205   53.759   2.1372 -2.421284 3.229006 
1 1 1   17   28   21 o   30.806   2.2972   9.6512   0.9906   10.589   2.2118   8.8904   1.7940   32.106   3.4446   29.505   3.0402 2.601265 4.594345 
1 1 1   17   28   22 o   51.914   1.5529   27.246   1.1380   25.590   2.1750   29.064   2.3869   50.272   2.1632   53.556   2.2285 -3.283916 3.105721 
1 1 1   17   28   23 o   37.926   1.9436   14.715   1.0380   15.096   1.9907   14.300   2.1688   38.486   2.5862   37.367   2.9021 1.118980 3.887219 
1 1 1   17   28   24 f   22.156   3.5102   5.4870   1.0744   6.0303   2.1473   4.9428   2.1504   23.357   4.7618   20.955   5.1587 2.402178 7.020468 
1 1 1   17   28   25 o   12.917   3.0720   1.0512   0.8225  -1.2012   1.6466   3.2993   1.6435   8.6366   4.0019   17.198   4.6619 -8.561161 6.143960 
1 1 1   17   28   26 o   27.159   3.0394   8.2674   1.0793   6.3283   2.3531   9.9103   1.9937   23.508   5.1462   30.810   3.2355 -7.302313 6.078842 
1 1 1   17   28   27 o   15.503   3.9844   2.5443   1.1363   2.2211   2.3470   2.8477   2.2026   14.986   5.6841   16.019   5.5849 -1.032697 7.968715 
1 1 1   17   28   28 f   31.830   2.4651   10.893   1.0617   11.889   1.8893   9.6154   2.4238   33.838   2.7917   29.822   4.0638 4.015932 4.930282 
1 1 1   17   28   29 o   14.608   4.0812   1.4672   1.3806   3.2195   2.2241  -1.4008   3.6403   16.492   5.6224   12.725   5.9171 3.766668 8.162330 
1 1 1   17   28   30 o   15.024   3.8018   2.5769   1.0131   3.0689   2.2825   2.1842   1.8217   16.007   5.6749   14.041   5.0606 1.965290 7.603549 
1 1 1   17   28   31 o   14.709   3.2470   1.6961   0.9591  -1.3056   1.7756   5.2224   2.0859   8.6731   4.0646   20.744   5.0647 -12.07125 6.494004 
1 1 1   17   28   32 o   12.683   3.5618   1.4970   0.9620   2.0828   1.9907   0.9492   1.8616   13.742   5.2281   11.625   4.8387 2.116925 7.123669 
1 1 1   17   28   33 o   28.622   3.1771   9.6038   1.2280   6.8628   2.1995   13.068   2.7802   23.591   4.8283   33.653   4.1306 -10.06137 6.354109 
1 1 1   17   29    0 o  100.492   2.1550  101.566   3.0569  106.577   6.0334   96.421   6.1962  103.024   2.9282   97.959   3.1627 5.065071 4.310046 
1 1 1   17   29    1 o   83.455   1.6089   68.324   1.5497   74.023   4.9859   65.753   2.2487   85.860   2.9035   81.050   1.3872 4.809654 3.217862 
1 1 1   17   29    2 o   57.970   0.9809   33.613   0.8029   34.379   1.6712   32.904   1.5452   58.604   1.4258   57.336   1.3475 1.267464 1.961821 
1 1 1   17   29    3 o  102.027   1.2528  104.057   1.8020  108.804   3.8216   99.821   3.4099  104.219   1.8334   99.836   1.7078 4.383263 2.505575 
1 1 1   17   29    4 o   29.401   1.3732   8.4222   0.5392   9.9226   1.4039   7.4865   0.8755   31.458   2.2314   27.343   1.6010 4.115641 2.746313 
1 1 1   17   29    5 o   22.396   1.7146   4.9700   0.5333   5.6187   1.2380   4.4790   0.9370   23.658   2.6165   21.134   2.2167 2.523798 3.429229 
1 1 1   17   29    6 o   24.809   1.7623   6.1150   0.5761   6.4758   1.4961   5.8890   0.9370   25.379   2.9474   24.239   1.9327 1.140141 3.524561 
1 1 1   17   29    7 o   42.765   1.1818   18.332   0.6887   18.263   1.6312   18.383   1.1919   42.682   1.9109   42.847   1.3909 -0.1647530 2.363514 
1 1 1   17   29    8 f   40.056   1.3514   16.154   0.7380   15.652   1.7295   16.527   1.2872   39.495   2.1896   40.617   1.5845 -1.122620 2.702752 
1 1 1   17   29    9 o   64.725   1.3364   42.276   1.2099   38.225   2.5405   45.960   2.3101   61.729   2.0578   67.720   1.7056 -5.991673 2.672807 
1 1 1   17   29   10 o   18.753   2.4173   3.6149   0.6248   3.5236   1.3056   3.6987   1.1981   18.351   3.6870   19.155   3.1273 -0.8040237 4.834649 
1 1 1   17   29   11 o   98.256   1.4650   96.477   2.0153  102.181   4.4636   91.782   3.6741  100.865   2.2127   95.646   1.9207 5.219055 2.929989 
1 1 1   17   29   12 o   69.808   1.3362   48.834   1.3175   51.401   2.7402   46.458   2.5375   71.569   1.9144   68.047   1.8645 3.521980 2.672316 
1 1 1   17   29   13 o   70.941   1.3873   50.422   1.3857   52.534   2.9645   48.568   2.6020   72.320   2.0496   69.562   1.8703 2.757568 2.774629 
1 1 1   17   29   14 o   41.863   1.5818   17.637   0.9348   17.246   1.9200   18.008   1.8217   41.402   2.3187   42.324   2.1521 -0.9224586 3.163531 
1 1 1   17   29   15 o   63.332   1.4114   40.293   1.2640   39.779   2.5037   40.818   2.5528   62.925   1.9894   63.739   2.0026 -0.8139954 2.822787 
1 1 1   17   29   16 o   44.736   1.6130   19.816   1.0044   24.041   2.3286   16.610   1.7664   48.846   2.3836   40.627   2.1739 8.218948 3.226078 
1 1 1   17   29   17 o   46.092   1.6942   21.575   1.0912   25.651   2.2026   17.572   2.1627   50.471   2.1821   41.713   2.5923 8.757427 3.388451 
1 1 1   17   29   18 o   12.077   3.6742  -0.1583   1.1264   0.7588   1.8248  -1.6374   2.9430   12.110   4.8844   12.044   5.4901 0.6572342E-01 7.348330 
1 1 1   17   29   19 o   41.495   1.8073   17.406   1.0508   17.778   2.2948   17.093   1.9384   41.864   2.7407   41.126   2.3567 0.7387009 3.614652 
1 1 1   17   29   20 o   61.337   1.5813   37.883   1.3543   39.773   3.0259   36.351   2.4515   62.660   2.4146   60.013   2.0424 2.646721 3.162525 
1 1 1   17   29   21 o   30.109   2.3850   9.2990   1.0128   10.042   2.1473   8.6354   1.9169   31.228   3.4381   28.990   3.3062 2.238531 4.769910 
1 1 1   17   29   22 o   17.430   3.4789   3.3456   0.9080   3.9229   1.7203   2.7003   1.9231   18.894   4.5911   15.966   5.2280 2.928530 6.957800 
1 1 1   17   29   23 o   25.616   2.8127   6.8869   0.9806   9.0132   2.1995   5.1763   1.7695   29.388   3.7422   21.844   4.2000 7.543934 5.625350 
1 1 1   17   29   24 o   16.934   3.4456   3.1927   0.8741   3.5420   1.6804   2.8140   1.8217   17.833   4.6601   16.036   5.0766 1.797628 6.891159 
1 1 1   17   29   25 o   23.860   3.3454   6.3239   1.0830   7.1823   2.3624   5.5972   1.9999   25.330   4.8364   22.391   4.6235 2.939035 6.690890 
1 1 1   17   29   26 o   20.958   3.3162   4.9621   0.9578   4.4237   1.8155   5.5634   2.0275   19.746   4.6656   22.170   4.7141 -2.423496 6.632496 
1 1 1   17   29   27 o   22.812   3.9140   6.1703   1.2523   5.6801   2.5805   6.6324   2.4330   21.742   5.8181   23.881   5.2369 -2.139606 7.827902 
1 1 1   17   29   28 o   45.508   1.9610   21.523   1.2080   21.181   2.0613   22.008   2.9184   45.379   2.2712   45.637   3.1974 -0.2578049 3.921996 
1 1 1   17   29   29 o   12.407   3.7126   0.5326   1.1614  -0.8141   2.2118   2.0214   2.4453   10.378   4.7394   14.436   5.7159 -4.058371 7.425170 
1 1 1   17   29   30 o   23.371   3.3095   6.5331   1.0392   5.4405   2.3624   7.3912   1.8555   20.718   5.5771   26.025   3.5649 -5.306511 6.619041 
1 1 1   17   29   31 o   27.653   2.9255   8.7202   1.0862   11.575   2.3194   6.2054   2.0429   32.471   3.5714   22.835   4.6345 9.635698 5.850975 
1 1 1   17   29   32 o   19.739   3.5396   4.9674   1.0810   6.5157   1.9077   2.9430   2.4945   24.022   3.9707   15.457   5.8607 8.565312 7.079148 
1 1 1   17   30    0 o   84.903   2.2062   72.884   2.6271   82.483   5.2009   63.087   5.3084   90.619   2.8696   79.187   3.3518 11.43175 4.412422 
1 1 1   17   30    1 o   56.898   2.1010   32.450   1.6797   33.767   3.6372   31.319   3.1212   57.953   3.1381   55.843   2.7946 2.109356 4.202055 
1 1 1   17   30    2 o   53.858   0.9355   28.422   0.6947   34.062   1.6712   24.410   1.1889   58.329   1.4325   49.386   1.2036 8.942642 1.871074 
1 1 1   17   30    3 o   30.187   1.1419   8.9787   0.4690   10.061   1.1551   8.2391   0.7895   31.687   1.8226   28.688   1.3760 2.999626 2.283731 
1 1 1   17   30    4 o   13.421   2.4749   1.8894   0.4700   1.6251   1.1121   2.0828   0.8141   12.717   3.9559   14.125   2.9750 -1.408455 4.949769 
1 1 1   17   30    5 o   37.652   1.3283   14.294   0.6671   13.787   1.6404   14.641   1.1244   37.069   2.2127   38.235   1.4703 -1.166630 2.656666 
1 1 1   17   30    6 o   11.843   3.3486   0.7210   0.7893   0.9830   1.2134   0.2335   2.2579   11.136   4.1173   12.551   5.2822 -1.415369 6.697292 
1 1 1   17   30    7 o   73.341   1.2522   53.869   1.2666   54.251   2.9153   53.576   2.2395   73.550   1.9819   73.132   1.5311 0.4171600 2.504426 
1 1 1   17   30    8 o   59.151   1.2577   34.737   1.0125   37.196   2.4607   33.018   1.7203   60.891   2.0206   57.411   1.4983 3.480183 2.515445 
1 1 1   17   30    9 o   49.719   1.2823   24.907   0.8736   23.962   2.0152   25.630   1.5421   48.862   2.0622   50.576   1.5246 -1.713654 2.564549 
1 1 1   17   30   10 o   33.025   1.6099   10.831   0.7438   13.197   1.6681   8.9272   1.3425   36.241   2.3014   29.810   2.2517 6.431112 3.219721 
1 1 1   17   30   11 o   61.804   1.3467   38.424   1.1607   37.365   2.5436   39.312   2.1350   60.997   2.0850   62.611   1.7050 -1.613499 2.693404 
1 1 1   17   30   12 o   66.142   1.3279   43.624   1.2266   47.103   2.7587   40.839   2.2088   68.482   2.0141   63.803   1.7309 4.679443 2.655735 
1 1 1   17   30   13 o   65.244   1.3344   42.742   1.2310   42.861   2.4392   42.621   2.4852   65.338   1.8666   65.150   1.9073 0.1885910 2.668713 
1 1 1   17   30   14 o   49.275   1.4536   24.254   1.0075   27.716   2.1873   21.298   1.8678   52.512   2.0826   46.038   2.0285 6.473099 2.907268 
1 1 1   17   30   15 o   19.723   3.1063   4.1295   0.8419   4.4513   1.7879   3.8431   1.5913   20.438   4.4956   19.007   4.2879 1.431126 6.212629 
1 1 1   17   30   16 o   17.913   3.1428   3.3413   0.7964   4.7800   1.8248   2.2272   1.4131   21.180   4.4490   14.647   4.4401 6.533937 6.285542 
1 1 1   17   30   17 o   34.288   1.9054   11.914   0.9178   11.615   1.9476   12.180   1.7357   33.853   2.8766   34.724   2.4993 -0.8708115 3.810701 
1 1 1   17   30   18 f   44.783   1.6879   19.914   1.0120   22.177   2.5805   18.453   1.6650   46.759   2.7593   42.806   1.9449 3.953457 3.375840 
1 1 1   17   30   19 o   38.186   1.9626   14.833   1.0551   16.957   2.1750   12.832   2.0490   40.869   2.6609   35.504   2.8856 5.364506 3.925227 
1 1 1   17   30   20 o   39.741   1.9829   16.060   1.1034   16.497   2.4207   15.695   2.0275   40.179   3.0125   39.303   2.5794 0.8761063 3.965853 
1 1 1   17   30   21 o   18.532   3.3515   3.7922   0.8883   4.3653   1.7449   3.1979   1.8094   19.979   4.4782   17.084   4.9875 2.895176 6.702962 
1 1 1   17   30   22 o   30.077   2.2573   9.2352   0.9261   9.9041   2.2333   8.7613   1.5821   30.873   3.6170   29.282   2.7015 1.590942 4.514506 
1 1 1   17   30   23 f   20.039   3.4613   4.5806   0.9954   3.1611   2.1811   5.7723   1.8309   16.996   5.5678   23.083   4.1137 -6.087337 6.922607 
1 1 1   17   30   24 o   16.693   3.2190   3.0830   0.7910   3.9045   1.6558   2.3316   1.5145   18.724   4.4759   14.662   4.6275 4.062178 6.437922 
1 1 1   17   30   25 o   17.551   3.8121   3.4453   1.1157   4.9920   2.1473   1.7725   2.3224   20.797   5.1767   14.304   5.5973 6.493484 7.624150 
1 1 1   17   30   26 o   37.262   2.1119   14.436   1.0928   10.638   2.0244   18.890   2.3747   31.851   3.1780   42.674   2.7823 -10.82305 4.223895 
1 1 1   17   30   27 o   13.712   3.4119   1.3303   1.0069  -1.4500   2.3470   3.4191   1.7633   10.234   4.7559   17.189   4.8934 -6.954623 6.823802 
1 1 1   17   30   28 o   12.714   3.5818   1.0885   1.0314   2.1596   1.8125  -0.3256   2.3931   14.113   5.0516   11.315   5.0793 2.797307 7.163667 
1 1 1   17   30   29 o   11.680   3.6134   0.0569   1.1706   1.1489   1.9937  -1.4961   2.8355   12.333   5.0571   11.028   5.1626 1.304596 7.226750 
1 1 1   17   30   30 o   22.893   3.5598   6.5565   1.1729   3.7878   2.5498   8.9149   2.1719   17.316   6.0116   28.470   3.8144 -11.15449 7.119625 
1 1 1   17   30   31 o   15.512   4.1442   2.1127   1.5069   4.8691   2.5835  -1.7449   3.6157   19.024   6.0480   12.001   5.6673 7.022987 8.288322 
1 1 1   17   30   32 o   10.850   3.7413  -0.8930   1.0299  -1.6773   1.3578   1.5698   4.2639   6.9068   3.3262   14.793   6.7027 -7.886116 7.482643 
1 1 1   17   31    0 o  108.158   2.2971  117.835   3.5118  120.453   6.9611  115.169   7.0871  109.386   3.1819  106.930   3.3139 2.456146 4.594179 
1 1 1   17   31    1 o   58.510   2.3470   35.183   1.8742   40.136   3.4406   29.258   4.1165   63.195   2.7223   53.825   3.8239 9.369595 4.693956 
1 1 1   17   31    2 o   17.299   3.1781   2.6087   0.3576   3.5267   2.7218   2.4699   0.4116   18.891   6.2197   15.707   1.3104 3.184143 6.356244 
1 1 1   17   31    3 o   70.013   1.0807   48.819   1.0560   52.067   2.3747   46.218   1.9016   72.088   1.6470   67.937   1.3995 4.151581 2.161337 
1 1 1   17   31    4 o   14.318   2.3433   2.1693   0.4735   1.4807   1.0875   2.7003   0.8387   12.243   3.9271   16.394   2.5578 -4.150991 4.686632 
1 1 1   17   31    5 o   41.345   1.2215   16.886   0.6861   18.647   1.6896   15.683   1.1551   43.121   1.9591   39.570   1.4595 3.550934 2.443044 
1 1 1   17   31    6 o   23.748   1.6857   5.8484   0.5293   4.7247   1.2380   6.6877   0.9247   21.667   2.8569   25.828   1.7900 -4.160999 3.371351 
1 1 1   17   31    7 o   23.688   2.1320   5.7003   0.6687   8.3835   1.5084   3.5635   1.2012   28.872   2.6122   18.505   3.3702 10.36662 4.264012 
1 1 1   17   31    8 o   27.606   1.8853   7.4463   0.7158   10.322   1.7265   5.4098   1.2227   32.025   2.6955   23.187   2.6365 8.837061 3.770519 
1 1 1   17   31    9 o   87.531   1.4057   76.671   1.7193   79.457   3.8185   74.388   3.1273   88.946   2.1465   86.115   1.8158 2.831009 2.811492 
1 1 1   17   31   10 o   45.510   1.3121   20.686   0.8312   21.728   1.8801   19.860   1.4899   46.517   2.0208   44.502   1.6740 2.015457 2.624112 
1 1 1   17   31   11 o   42.472   1.4698   17.944   0.8711   20.109   1.9814   16.245   1.5544   44.722   2.2153   40.222   1.9323 4.500408 2.939612 
1 1 1   17   31   12 o   70.594   1.3129   49.937   1.3072   52.310   2.7617   47.803   2.4822   72.175   1.9132   69.013   1.7983 3.162285 2.625731 
1 1 1   17   31   13 o   50.296   1.2724   25.397   0.9041   25.322   1.8555   25.467   1.7633   50.219   1.8474   50.373   1.7503 -0.1534309 2.544863 
1 1 1   17   31   14 o   15.534   3.5087   2.3514   0.8682   3.4437   2.0183   1.5268   1.5237   18.031   5.2686   13.037   4.6352 4.994041 7.017378 
1 1 1   17   31   15 o   76.702   1.4719   59.305   1.5926   63.019   3.1488   55.505   3.2225   79.156   1.9890   74.247   2.1701 4.909439 2.943726 
1 1 1   17   31   16 o   23.422   2.5607   5.5795   0.8436   5.9996   1.8278   5.2193   1.5667   24.216   3.7740   22.627   3.4620 1.589052 5.121419 
1 1 1   17   31   17 o   12.690   3.7856   0.4008   1.0866   0.0000   1.7664   1.0414   2.8232   10.707   4.5948   14.673   6.0174 -3.966660 7.571100 
1 1 1   17   31   18 o   54.571   1.6141   29.919   1.2177   31.645   2.8232   28.610   2.1412   55.880   2.5261   53.262   2.0100 2.617794 3.228233 
1 1 1   17   31   19 o   14.447   3.4778   1.7725   0.9481   0.0737   1.9354   3.4038   1.8586   11.224   4.8129   17.671   5.0216 -6.447006 6.955609 
1 1 1   17   31   20 o   26.891   2.5092   7.5568   0.9341   8.2790   1.7388   6.7185   2.0183   28.409   3.0602   25.372   3.9774 3.036385 5.018419 
1 1 1   17   31   21 o   32.263   2.1162   10.650   0.9628   11.873   2.0306   9.5478   1.8309   34.021   2.9843   30.504   3.0011 3.517431 4.232338 
1 1 1   17   31   22 o   13.513   3.7267   1.2837   1.0636   0.3195   2.1873   2.1965   2.0705   12.063   5.1428   14.964   5.3949 -2.900577 7.453405 
1 1 1   17   31   23 o   16.155   3.6162   2.8005   0.9143   3.6956   2.1166   2.1197   1.6097   18.077   5.4248   14.232   4.7832 3.845278 7.232402 
1 1 1   17   31   24 o   32.233   2.2923   10.796   1.0383   10.131   1.9200   11.578   2.2610   31.226   3.0744   33.241   3.4009 -2.015804 4.584523 
1 1 1   17   31   25 o   70.733   1.5817   50.832   1.5675   55.901   3.4867   46.691   2.8477   73.824   2.3615   67.643   2.1050 6.180328 3.163491 
1 1 1   17   31   26 o   28.781   2.9721   8.9673   1.1901   8.8873   2.1596   9.0655   2.6511   28.870   3.7403   28.693   4.6199 0.1772251 5.944166 
1 1 1   17   31   27 o   18.198   3.4658   3.8770   0.8991   3.9782   2.0828   3.8001   1.5821   18.204   5.3628   18.192   4.3918 0.1169586E-01 6.931608 
1 1 1   17   31   28 o   50.106   2.1065   26.514   1.4907   28.081   2.9860   24.951   2.9768   51.663   2.8898   48.548   3.0658 3.115204 4.213099 
1 1 1   17   31   29 o   21.525   3.7250   5.7365   1.1427   4.3100   2.2241   7.2438   2.3501   18.465   5.5649   24.586   4.9532 -6.121119 7.449961 
1 1 1   17   31   30 o   11.551   3.8317  -0.9835   1.4265  -0.7096   2.1934  -1.4930   4.0796   10.247   4.6963   12.855   6.0557 -2.608362 7.663304 
1 1 1   17   31   31 o   14.593   3.9481   1.9047   1.2290  -0.4147   2.2026   4.8323   2.7802   10.507   4.7786   18.679   6.2860 -8.171874 7.896135 
1 1 1   17   32    0 o   58.840   2.1453   34.822   1.7449   34.606   3.1027   35.101   3.9875   58.678   2.6439   59.001   3.3791 -0.3233185 4.290512 
1 1 1   17   32    1 o   70.972   2.2967   50.895   2.2963   55.671   4.5711   46.074   4.6141   74.355   3.0739   67.589   3.4134 6.766197 4.593463 
1 1 1   17   32    2 o   75.137   2.1947   56.842   2.3296   61.031   4.7708   52.845   4.5527   77.849   3.0642   72.426   3.1430 5.422531 4.389480 
1 1 1   17   32    3 o   21.359   1.1794   4.4503   0.3347   5.1825   0.8786   3.9997   0.5407   22.732   1.9325   19.985   1.3527 2.746910 2.358874 
1 1 1   17   32    4 o   59.587   1.0929   35.657   0.9135   34.422   1.9476   36.747   1.7203   58.604   1.6617   60.570   1.4201 -1.965569 2.185851 
1 1 1   17   32    5 f   25.371   1.4821   6.4205   0.5247   6.8905   1.1827   6.0457   0.9431   26.193   2.2577   24.549   1.9208 1.643467 2.964264 
1 1 1   17   32    6 o   86.993   1.3428   74.863   1.6187   85.273   3.7939   67.117   2.8232   92.170   2.0581   81.817   1.7253 10.35290 2.685611 
1 1 1   17   32    7 o   17.553   2.3191   3.1671   0.5360   3.1979   1.3117   3.1457   0.9062   17.425   3.8660   17.682   2.5626 -0.2576981 4.638218 
1 1 1   17   32    8 o   62.725   1.3147   39.368   1.1616   41.644   2.4852   37.371   2.1811   64.414   1.9291   61.036   1.7868 3.378349 2.629451 
1 1 1   17   32    9 o   69.057   1.3357   47.987   1.2966   45.856   2.7218   49.926   2.4760   67.571   2.0140   70.543   1.7550 -2.971741 2.671373 
1 1 1   17   32   10 o   76.735   1.2898   58.697   1.3837   63.808   3.1027   54.583   2.4975   79.709   1.9463   73.761   1.6930 5.948517 2.579574 
1 1 1   17   32   11 f   20.221   2.5757   4.1987   0.7173   5.0842   1.5483   3.4345   1.3363   22.395   3.4567   18.047   3.8195 4.348078 5.151439 
1 1 1   17   32   12 o   37.212   1.5819   13.993   0.8174   13.360   1.8063   14.515   1.4930   36.414   2.4803   38.009   1.9640 -1.594688 3.163702 
1 1 1   17   32   13 o   38.328   1.5998   14.828   0.8631   12.988   1.7050   16.715   1.7480   35.901   2.3745   40.755   2.1445 -4.854446 3.199541 
1 1 1   17   32   14 o   57.548   1.5093   33.359   1.2268   34.102   2.4054   32.585   2.5037   58.215   2.0659   56.881   2.2008 1.333923 3.018552 
1 1 1   17   32   15 o   37.103   1.8633   13.927   0.9684   16.924   2.0367   11.210   1.8463   40.933   2.4879   33.273   2.7744 7.659538 3.726550 
1 1 1   17   32   16 o   16.802   3.2934   3.0351   0.8192   2.4054   1.8432   3.5389   1.4746   15.424   5.1183   18.180   4.1459 -2.756137 6.586775 
1 1 1   17   32   17 o   58.642   1.5534   34.893   1.2796   31.427   2.6204   38.200   2.5006   55.740   2.3506   61.543   2.0316 -5.802711 3.106839 
1 1 1   17   32   18 o   34.033   2.1864   11.812   1.0405   12.180   2.2979   11.508   1.9016   34.456   3.3345   33.611   2.8288 0.8457031 4.372739 
1 1 1   17   32   19 o   43.592   1.8257   19.336   1.1235   21.151   2.3101   17.618   2.1873   45.596   2.5333   41.587   2.6297 4.009338 3.651432 
1 1 1   17   32   20 o   39.134   1.9543   15.692   1.0767   17.268   2.1443   14.104   2.1627   41.159   2.6049   37.109   2.9140 4.049984 3.908542 
1 1 1   17   32   21 o   37.543   2.0095   14.438   1.0654   13.345   2.0582   15.612   2.2088   36.067   2.8533   39.019   2.8304 -2.951481 4.019035 
1 1 1   17   32   22 o   15.212   3.4836   2.4390   0.8754   1.6435   2.1412   2.9891   1.4807   13.978   5.3939   16.447   4.4100 -2.468713 6.967250 
1 1 1   17   32   23 o   30.471   2.5274   9.6268   1.0754   7.7384   1.9292   12.005   2.4299   27.147   3.5532   33.794   3.5952 -6.647058 5.054794 
1 1 1   17   32   24 o   25.155   3.0372   6.9656   1.0444   8.2145   2.1074   5.7385   2.0705   27.794   3.7911   22.517   4.7461 5.276751 6.074405 
1 1 1   17   32   25 o   15.217   4.0844   1.4380   1.4190   3.7509   2.2548  -2.4883   3.8277   17.872   5.6470   12.563   5.9027 5.309100 8.168830 
1 1 1   17   32   26 o   33.748   2.7775   12.272   1.3139   14.918   2.8232   9.9686   2.4576   37.223   3.7922   30.272   4.0592 6.951275 5.555000 
1 1 1   17   32   27 o   30.037   2.4400   9.5252   1.0188   8.2606   1.7879   11.200   2.3685   27.892   3.2051   32.181   3.6800 -4.289370 4.880003 
1 1 1   17   32   28 o   18.385   3.9511   4.1135   1.2657   6.7154   2.5283   1.5053   2.5344   23.180   5.5242   13.589   5.6504 9.590482 7.902158 
1 1 1   17   32   29 o   17.285   3.8535   3.6361   1.1365   5.2685   2.2118   1.9108   2.3378   20.613   5.3278   13.956   5.5689 6.657415 7.707012 
1 1 1   17   32   30 o   12.219   3.7226   0.4416   1.2316   1.7295   2.0797  -1.4285   3.0198   13.202   5.2574   11.235   5.2716 1.966869 7.445129 
1 1 1   17   32   31 o   23.049   4.0426   7.1543   1.3439   9.0562   2.7126   5.2869   2.6634   26.730   5.2615   19.368   6.1391 7.361700 8.085264 
1 1 1   17   33    0 o   40.529   2.8629   16.645   1.6387   15.360   3.2010   17.993   3.3577   38.918   4.1125   42.139   3.9840 -3.221485 5.725854 
1 1 1   17   33    1 o   41.762   2.7139   17.090   1.4500   15.507   2.2487   19.962   4.0827   39.243   2.8651   44.281   4.6100 -5.037987 5.427771 
1 1 1   17   33    2 o   78.151   2.2286   61.616   2.4621   62.887   4.8906   60.328   4.9582   78.974   3.0964   77.327   3.2060 1.646431 4.457104 
1 1 1   17   33    3 o   41.751   2.7053   17.598   1.5856   18.521   3.4591   16.816   2.9276   42.727   4.0479   40.775   3.5900 1.951626 5.410502 
1 1 1   17   33    4 o   33.394   1.1906   11.462   0.5387   9.2651   1.1919   13.274   0.9830   30.385   1.9614   36.403   1.3502 -6.017952 2.381172 
1 1 1   17   33    5 o   29.454   1.3918   8.6401   0.5555   9.1085   1.3578   8.3159   0.9400   30.108   2.2549   28.801   1.6319 1.306887 2.783508 
1 1 1   17   33    6 o   36.225   1.3983   13.129   0.6986   13.517   1.6189   12.835   1.2288   36.677   2.2071   35.773   1.7175 0.9032593 2.796569 
1 1 1   17   33    7 o   32.260   1.5298   9.9586   0.6556   13.136   1.7695   8.0886   1.0414   36.129   2.4488   28.390   1.8341 7.739241 3.059505 
1 1 1   17   33    8 o   59.225   1.3047   34.723   1.0713   39.577   2.5068   31.101   1.8708   62.770   1.9968   55.680   1.6800 7.089664 2.609499 
1 1 1   17   33    9 o   29.734   1.6080   8.8915   0.6671   11.216   1.4223   6.8383   1.2564   33.404   2.1290   26.064   2.4103 7.339993 3.215958 
1 1 1   17   33   10 o   44.908   1.3452   20.324   0.8488   19.003   1.7695   21.541   1.6312   43.488   2.0344   46.328   1.7605 -2.840443 2.690413 
1 1 1   17   33   11 o   51.081   1.4342   26.217   1.0213   26.367   2.2671   26.094   1.8586   51.188   2.2145   50.973   1.8231 0.2146568 2.868399 
1 1 1   17   33   12 o   43.268   1.3853   18.787   0.8455   17.990   1.6067   19.673   1.7848   42.308   1.8988   44.229   2.0177 -1.920956 2.770671 
1 1 1   17   33   13 o   51.431   1.5603   26.733   1.1001   26.004   2.5436   27.289   1.9384   50.758   2.5056   52.104   1.8601 -1.346634 3.120643 
1 1 1   17   33   14 o   28.601   2.3075   8.4070   0.9105   7.6124   2.0091   9.0655   1.6650   27.286   3.6816   29.917   2.7827 -2.631817 4.614926 
1 1 1   17   33   15 o   44.929   1.6665   20.202   1.0271   21.774   2.4484   19.065   1.7695   46.363   2.6405   43.496   2.0341 2.866783 3.333093 
1 1 1   17   33   16 o   52.870   1.7060   28.385   1.2675   26.573   2.6388   30.059   2.4392   51.196   2.5772   54.544   2.2360 -3.347286 3.411950 
1 1 1   17   33   17 o   35.626   2.1386   12.964   1.0691   12.939   2.3009   12.985   1.9968   35.541   3.2370   35.712   2.7957 -0.1713524 4.277188 
1 1 1   17   33   18 o   42.791   2.0226   18.912   1.1946   13.726   2.3163   24.435   2.4668   36.563   3.1675   49.020   2.5161 -12.45698 4.045264 
1 1 1   17   33   19 o   28.757   2.6688   8.6493   1.0688   10.697   2.2057   6.7246   2.0736   32.176   3.4276   25.339   4.0917 6.836748 5.337649 
1 1 1   17   33   20 f   35.496   1.9484   12.944   0.9720   13.852   1.8831   11.975   2.0091   36.845   2.5555   34.147   2.9418 2.697796 3.896801 
1 1 1   17   33   21 o   42.851   1.9016   18.835   1.1473   19.200   2.1934   18.435   2.4054   43.346   2.5301   42.356   2.8394 0.9897346 3.803144 
1 1 1   17   33   22 o   13.701   3.6956   1.6467   0.9958   1.4162   2.0797   1.8586   1.9108   13.422   5.2849   13.980   5.1671 -0.5572462 7.391188 
1 1 1   17   33   23 o   22.436   2.8290   5.4710   0.8619   7.6216   1.8678   3.6280   1.6005   26.918   3.4694   17.954   4.4694 8.964273 5.657962 
1 1 1   17   33   24 o   23.723   3.6358   6.5592   1.2057   5.1149   2.5559   7.8490   2.2825   20.574   5.9025   26.873   4.2469 -6.299274 7.271502 
1 1 1   17   33   25 f   27.962   3.0332   8.5339   1.1927   8.5586   2.2579   8.5064   2.5283   28.153   4.0102   27.772   4.5518 0.3806210 6.066335 
1 1 1   17   33   26 o   15.236   3.7119   2.5606   1.0162   1.4991   2.3439   3.3731   1.7940   13.564   5.5094   16.908   4.9760 -3.343715 7.423879 
1 1 1   17   33   27 o   11.975   3.5927   0.7104   1.0229   0.1505   1.7633   1.4838   2.4361   10.398   4.5282   13.552   5.5790 -3.154517 7.185417 
1 1 1   17   33   28 o   16.343   4.0310   3.2089   1.1872   2.1873   2.6051   4.0643   2.1811   14.668   5.8691   18.018   5.5271 -3.350081 8.061954 
1 1 1   17   33   29 o   18.570   3.5366   4.3381   1.1317   6.7277   1.9937   1.2012   2.6173   24.018   4.3066   13.122   5.6109 10.89588 7.073123 
1 1 1   17   33   30 o   11.997   3.4368   1.2542   0.9045   1.3517   1.6957   1.1428   1.9384   11.997   4.7568   11.996   4.9619 0.1024246E-02 6.873691 
1 1 1   17   34    0 o   34.605   3.5701   12.258   1.7469   12.091   3.4499   12.429   3.5389   34.372   5.0185   34.839   5.0790 -0.4672890 7.140104 
1 1 1   17   34    1 o   32.085   3.7174   10.620   1.6442   9.2314   3.0198   12.279   3.6096   29.571   5.2977   34.599   5.2163 -5.028023 7.434766 
1 1 1   17   34    2 o   71.130   2.5138   51.008   2.5194   46.639   4.7247   55.999   5.3975   67.897   3.4793   74.362   3.6292 -6.464348 5.027605 
1 1 1   17   34    3 o   37.532   3.2782   14.267   1.7130   10.758   3.1212   18.536   3.7970   32.429   4.8123   42.636   4.4528 -10.20743 6.556348 
1 1 1   17   34    4 o   86.440   1.1399   74.634   1.3855   79.583   3.0044   70.398   2.5713   89.079   1.6864   83.802   1.5341 5.277023 2.279792 
1 1 1   17   34    5 o   34.946   1.2198   12.426   0.5723   11.283   1.3578   13.259   0.9892   33.517   2.0256   36.376   1.3597 -2.859642 2.439614 
1 1 1   17   34    6 o   42.202   1.2403   17.839   0.7334   18.285   1.6036   17.464   1.3517   42.676   1.8788   41.729   1.6196 0.9469414 2.480527 
1 1 1   17   34    7 o   31.314   1.4712   9.8330   0.6321   10.005   1.4807   9.7044   1.1028   31.532   2.3479   31.096   1.7733 0.4361954 2.942316 
1 1 1   17   34    8 o   51.762   1.2666   26.981   0.9226   24.849   1.8893   29.015   1.8033   49.746   1.8989   53.778   1.6766 -4.032673 2.533145 
1 1 1   17   34    9 o   52.688   1.3313   28.003   0.9674   26.911   2.1903   28.868   1.7326   51.733   2.1170   53.642   1.6150 -1.909588 2.662643 
1 1 1   17   34   10 o   10.500   3.1339   0.1825   0.7666  -0.2243   1.9661   0.4424   1.2564   11.031   4.7924   9.9685   4.0396 1.062639 6.267818 
1 1 1   17   34   11 o   13.560   3.2226   1.7202   0.7574   2.4269   1.4715   0.9708   1.5606   15.234   4.5134   11.887   4.6012 3.347362 6.445272 
1 1 1   17   34   12 o   30.289   1.7199   9.2952   0.7259   11.643   1.5176   7.1424   1.3916   33.992   2.2322   26.586   2.6172 7.406004 3.439809 
1 1 1   17   34   13 o   36.969   1.8953   13.870   0.9845   13.256   2.0705   14.426   1.8770   36.155   2.8634   37.783   2.4839 -1.627243 3.790631 
1 1 1   17   34   14 f   42.736   1.7520   18.375   1.0421   19.455   2.3624   17.523   1.8647   43.808   2.6963   41.664   2.2378 2.144554 3.503944 
1 1 1   17   34   15 o   44.167   1.6608   19.699   1.0347   20.601   2.1842   18.887   1.9661   45.110   2.4209   43.224   2.2743 1.886536 3.321667 
1 1 1   17   34   16 o   21.823   3.0367   5.1641   0.8977   4.1595   1.9692   6.0058   1.6497   19.466   5.0251   24.181   3.4111 -4.714972 6.073483 
1 1 1   17   34   17 o   39.875   1.8499   16.280   1.0313   14.967   2.1842   17.455   1.9538   38.275   2.8533   41.475   2.3554 -3.199512 3.699858 
1 1 1   17   34   18 o   25.634   2.7281   6.8391   0.9879   7.2161   2.0490   6.4881   1.9077   26.306   3.8946   24.963   3.8211 1.343161 5.456126 
1 1 1   17   34   19 o   33.839   2.2560   11.795   1.0778   12.282   2.2518   11.348   2.0675   34.484   3.2650   33.194   3.1142 1.289268 4.512006 
1 1 1   17   34   20 o   29.490   2.4986   9.1686   1.0076   9.9164   1.8155   8.2360   2.2641   31.046   2.9240   27.935   4.0524 3.110785 4.997172 
1 1 1   17   34   21 o   14.167   3.4833   1.8952   0.8913   0.7864   1.6681   3.1672   1.9139   11.505   4.6578   16.829   5.1805 -5.323458 6.966544 
1 1 1   17   34   22 o   11.876   3.5684   0.1008   1.0933  -1.2749   2.1504   1.5237   2.2241   9.9879   4.6071   13.763   5.4507 -3.775326 7.136895 
1 1 1   17   34   23 o   11.136   3.3542  -0.4429   0.8786  -2.0183   1.3609   2.4269   2.4791   6.7856   3.2812   15.486   5.8511 -8.700103 6.708350 
1 1 1   17   34   24 o   39.566   2.2967   16.527   1.2681   19.986   2.5928   13.216   2.4822   43.802   2.9596   35.330   3.5128 8.471706 4.593390 
1 1 1   17   34   25 o   23.583   2.9830   6.1954   0.9709   6.1348   2.0183   6.2515   1.8708   23.177   4.5152   23.988   3.8995 -0.8114471 5.966003 
1 1 1   17   34   26 o   20.703   3.7695   5.3203   1.1991   2.9092   2.5375   7.4803   2.2733   15.957   5.9432   25.448   4.6383 -9.490983 7.538915 
1 1 1   17   34   27 o   12.023   3.7577   0.3433   1.1233   0.9523   1.6036  -1.0813   3.7509   11.246   4.5611   12.800   5.9730 -1.553854 7.515354 
1 1 1   17   34   28 o   13.482   4.1059   1.0861   1.3552   1.6589   2.0521  -0.0276   3.9905   13.144   5.2261   13.820   6.3341 -0.6755733 8.211743 
1 1 1   17   34   29 o   13.494   4.0063   1.4658   1.2883   0.5775   2.3654   2.5283   2.8293   11.960   5.2263   15.028   6.0734 -3.067733 8.012534 
1 1 1   17   35    0 o   44.063   2.6695   19.896   1.6287   17.947   3.5482   21.550   3.0106   41.965   4.2275   46.161   3.2609 -4.195648 5.339036 
1 1 1   17   35    1 o   35.090   3.4878   12.626   1.7292   12.137   3.3485   13.148   3.5758   34.400   4.8670   35.779   4.9970 -1.379368 6.975499 
1 1 1   17   35    2 o   22.525   4.7198   5.3514   1.6579   3.6434   3.2778   7.0994   3.3546   19.485   6.8112   25.564   6.5355 -6.078802 9.439530 
1 1 1   17   35    3 o   67.171   2.3889   45.357   2.1723   43.699   3.6741   47.754   5.3146   65.817   2.7912   68.525   3.8778 -2.708618 4.777878 
1 1 1   17   35    4 o   42.032   3.4026   18.066   2.0057   17.240   3.6864   19.053   4.3991   41.052   4.4899   43.012   5.1138 -1.960556 6.805161 
1 1 1   17   35    5 o   79.728   1.2165   63.524   1.3592   67.052   2.9952   60.592   2.4883   81.729   1.8324   77.727   1.6007 4.001694 2.433074 
1 1 1   17   35    6 o   34.558   1.4969   12.336   0.6676   10.620   1.6773   13.471   1.1090   32.462   2.5835   36.654   1.5128 -4.191280 2.993799 
1 1 1   17   35    7 o   24.358   1.8082   5.9699   0.5956   6.0457   1.4438   5.9167   1.0138   24.457   2.9518   24.259   2.0894 0.1979809 3.616473 
1 1 1   17   35    8 o   12.820   2.9930   1.4977   0.6771   0.5007   1.5176   2.3009   1.2227   10.871   4.4272   14.768   4.0288 -3.897042 5.985929 
1 1 1   17   35    9 o   63.091   1.3951   40.029   1.2137   39.982   2.7863   40.065   2.1504   63.015   2.2108   63.168   1.7021 -0.1533928 2.790166 
1 1 1   17   35   10 o   11.319   3.0574   0.8852   0.6671   1.4193   1.5790   0.4946   1.1551   12.884   4.7047   9.7533   3.9058 3.130524 6.114702 
1 1 1   17   35   11 o   27.585   2.0690   7.7228   0.8048   7.4772   1.6620   7.9534   1.5606   27.142   3.0616   28.029   2.7839 -0.8867207 4.138029 
1 1 1   17   35   12 o   37.711   1.8843   14.525   0.9794   13.388   2.1842   15.449   1.7756   36.297   3.0088   39.126   2.2691 -2.828827 3.768505 
1 1 1   17   35   13 o   41.995   1.7341   17.716   1.0053   18.828   2.3439   16.881   1.7603   43.085   2.7201   40.904   2.1517 2.181416 3.468259 
1 1 1   17   35   14 o   25.639   2.6320   6.7137   0.9458   8.1408   2.0828   5.5265   1.7326   28.117   3.7038   23.160   3.7405 4.957167 5.263940 
1 1 1   17   35   15 o   19.136   3.0086   4.0817   0.8982   0.9339   1.9630   6.7369   1.6558   12.630   5.0776   25.643   3.2286 -13.01283 6.017135 
1 1 1   17   35   16 o   40.206   1.9088   16.565   1.0768   14.813   2.2088   18.232   2.1012   38.061   2.9016   42.351   2.4807 -4.290680 3.817543 
1 1 1   17   35   17 o   33.464   2.2704   11.489   1.0703   13.090   2.2671   10.058   2.0275   35.675   3.1775   31.253   3.2437 4.421808 4.540707 
1 1 1   17   35   18 o   38.875   2.0612   15.524   1.1305   14.985   2.3194   16.036   2.2057   38.174   3.0379   39.576   2.7867 -1.402054 4.122415 
1 1 1   17   35   19 o   25.563   2.9900   7.0302   1.0424   8.7030   2.1811   5.4989   1.9968   28.817   3.7844   22.308   4.6303 6.509109 5.980093 
1 1 1   17   35   20 o   19.687   3.4720   4.3728   0.9683   5.0381   1.9599   3.7233   1.9139   21.223   4.7386   18.150   5.0759 3.072935 6.944024 
1 1 1   17   35   21 o   16.231   3.8223   2.9045   1.0368   2.4023   2.0797   3.4038   2.0675   15.181   5.4135   17.281   5.3976 -2.099516 7.644568 
1 1 1   17   35   22 o   17.327   3.5217   3.1405   0.9713   5.9474   2.3132   1.1090   1.6742   22.646   5.2121   12.007   4.7373 10.63902 7.043317 
1 1 1   17   35   23 o   28.881   2.7570   9.4488   0.9855   11.363   1.7203   6.8813   2.3071   33.186   2.5919   24.576   4.8667 8.609766 5.513914 
1 1 1   17   35   24 o   9.0555   3.0718  -2.7901   1.1478  -3.6649   2.2548  -1.8831   2.3378   8.3244   4.0695   9.7865   4.6026 -1.462119 6.143666 
1 1 1   17   35   25 o   30.990   2.6003   10.381   1.1215   10.331   2.0398   10.442   2.4914   31.150   3.2742   30.830   4.0405 0.3198814 5.200604 
1 1 1   17   35   26 o   19.387   3.6355   4.5696   1.1720   1.4899   2.3439   7.6493   2.3439   13.329   5.4773   25.445   4.7819 -12.11588 7.270998 
1 1 1   17   35   27 o   16.861   3.5638   3.3605   1.0111   5.1610   1.9876   1.4961   2.0582   20.749   4.8682   12.973   5.2060 7.776143 7.127570 
1 1 1   17   35   28 o   19.406   4.0919   4.9687   1.2167   5.4589   2.3562   4.4452   2.5160   20.549   5.5870   18.263   5.9799 2.286083 8.183780 
1 1 1   17   35   29 o   18.937   4.4557   5.0754   1.4134   5.7016   2.7464   4.4114   2.9123   20.177   6.2047   17.698   6.3965 2.478764 8.911434 
1 1 1   17   36    0 f   45.527   2.6954   20.848   1.7149   26.100   3.8246   16.580   3.1089   50.677   3.7735   40.377   3.8497 10.29966 5.390740 
1 1 1   17   36    1 o   24.506   3.8312   5.8938   1.4993   12.396   3.4406   0.8724   2.6573   34.723   4.9544   14.288   5.8451 20.43491 7.662328 
1 1 1   17   36    2 o   15.480   4.4808   0.5970   1.6446   2.4269   3.0474  -1.5483   3.5727   17.271   6.4970   13.689   6.1725 3.582084 8.961616 
1 1 1   17   36    3 o   50.577   2.7955   26.215   1.9748   31.448   4.0120   21.141   3.8891   55.657   3.6042   45.496   4.2742 10.16098 5.590977 
1 1 1   17   36    4 o   57.210   2.5857   33.062   2.0396   31.740   3.5697   34.824   4.7585   55.994   3.1876   58.426   4.0722 -2.432812 5.171420 
1 1 1   17   36    5 o   29.267   3.6986   10.226   0.6885   10.872   0.8356   7.2008   3.9107   32.938   1.2684   25.595   7.2876 7.343884 7.397206 
1 1 1   17   36    6 f   17.026   2.5085   3.1075   0.5798   2.3040   1.3179   3.7386   1.0353   14.811   4.2348   19.242   2.6902 -4.430031 5.017062 
1 1 1   17   36    7 o   18.338   2.4452   3.4605   0.6009   4.2793   1.4039   2.8477   1.0506   20.209   3.6030   16.467   3.3066 3.742092 4.890332 
1 1 1   17   36    8 o   62.334   1.3401   38.602   1.1561   42.947   2.7064   35.362   2.0183   65.328   2.0714   59.340   1.7006 5.988121 2.680102 
1 1 1   17   36    9 o   24.288   2.0979   5.9720   0.7194   6.4973   1.4930   5.4835   1.3885   25.319   2.9484   23.256   2.9853 2.062878 4.195826 
1 1 1   17   36   10 o   50.978   1.2862   26.210   0.9114   25.408   2.0183   26.871   1.6620   50.234   2.0089   51.723   1.6066 -1.489178 2.572319 
1 1 1   17   36   11 o   27.379   2.1858   7.6389   0.8445   7.3052   1.7234   7.9595   1.6558   26.772   3.2187   27.986   2.9583 -1.214352 4.371661 
1 1 1   17   36   12 o   46.878   1.5136   21.403   0.9716   29.940   2.3962   15.581   1.6343   54.454   2.2002   39.303   2.0791 15.15059 3.027114 
1 1 1   17   36   13 o   11.698   3.2985   0.3624   0.9060  -1.4838   2.1780   1.6773   1.5514   10.088   4.6470   13.307   4.6825 -3.219428 6.596976 
1 1 1   17   36   14 o   21.207   2.9469   4.8042   0.8634   6.1041   1.7725   3.5697   1.6835   24.322   3.6440   18.092   4.6324 6.229694 5.893868 
1 1 1   17   36   15 o   48.718   1.7497   24.058   1.1949   25.111   2.6204   23.175   2.1965   49.640   2.6394   47.797   2.2977 1.843006 3.499447 
1 1 1   17   36   16 f   15.246   3.6306   2.3252   0.9460   3.2809   1.9937   1.4623   1.8002   17.304   5.2796   13.188   4.9851 4.115815 7.261202 
1 1 1   17   36   17 o   16.482   3.4354   2.9452   0.9059   1.6804   2.0183   3.9752   1.6435   13.934   5.2751   19.030   4.4024 -5.095701 6.870769 
1 1 1   17   36   18 o   17.351   3.3560   3.1313   0.8600   5.3268   2.1135   1.6251   1.4500   21.820   4.9550   12.882   4.5275 8.937532 6.711995 
1 1 1   17   36   19 o   45.673   1.9813   21.496   1.2762   20.079   2.5835   22.880   2.5221   44.124   2.9276   47.222   2.6705 -3.098431 3.962610 
1 1 1   17   36   20 o   15.221   3.4675   2.1562   0.9071   0.4239   1.5544   4.5834   2.1780   10.544   4.4072   19.898   5.3545 -9.354084 6.935017 
1 1 1   17   36   21 o   16.966   3.5224   3.2815   0.9331   2.3255   1.9937   4.1226   1.7541   14.880   5.3009   19.052   4.6401 -4.171954 7.044885 
1 1 1   17   36   22 o   13.095   4.0196   0.2597   1.3929   1.1766   2.3562  -1.0660   3.4068   13.340   5.4885   12.850   5.8740 0.4908199 8.039125 
1 1 1   17   36   23 o   14.194   4.0926   0.8756   1.3855   2.6081   2.0459  -2.7587   4.2916   15.331   5.3791   13.056   6.1695 2.275041 8.185163 
1 1 1   17   36   24 o   16.810   4.0316   3.0416   1.2564   0.7711   2.3808   5.5787   2.6604   12.589   5.3663   21.030   6.0181 -8.440899 8.063102 
1 1 1   17   36   25 o   9.5760   3.2668  -3.3037   1.3126  -5.0596   2.4914  -1.3486   2.7740   8.0974   4.0205   11.055   5.1500 -2.957236 6.533503 
1 1 1   17   36   26 o   11.851   3.8788  -1.0665   1.5360  -0.4086   2.7156  -1.9231   3.5359   11.725   5.3257   11.977   5.6406 -0.2511721 7.757554 
1 1 1   17   36   27 o   10.382   3.6600  -1.8665   1.1499  -1.8524   1.5145  -1.9108   4.7770   7.3204   3.5223   13.444   6.4168 -6.123938 7.319994 
1 1 1   17   36   28 o   11.010   3.4136  -0.9418   1.1397  -3.8400   2.1995   2.1750   2.3654   7.8912   3.8863   14.130   5.6131 -6.238400 6.827184 
1 1 1   17   37    0 o   33.610   3.5975   11.436   1.6053   7.3175   2.7187   17.375   3.9199   26.128   5.3869   41.093   4.7696 -14.96502 7.194921 
1 1 1   17   37    1 o   22.292   4.4842   5.0976   1.6309   8.5217   3.3485   1.8463   3.1795   28.008   6.1452   16.576   6.5320 11.43249 8.968330 
1 1 1   17   37    2 o   38.126   3.3696   15.096   1.7888   13.489   3.7970   16.527   3.3823   36.068   5.2636   40.183   4.2086 -4.114464 6.739289 
1 1 1   17   37    3 o   72.347   2.6435   53.213   2.6988   57.680   5.6832   49.173   5.1395   75.216   3.7779   69.477   3.6987 5.739799 5.287038 
1 1 1   17   37    4 o   37.058   3.3521   14.206   1.7432   11.916   3.4099   16.601   3.5666   33.923   5.0259   40.192   4.4369 -6.269135 6.704191 
1 1 1   17   37    5 o   38.191   2.6074   14.922   1.3837   15.378   2.5283   14.371   3.0566   38.920   3.2480   37.461   4.0797 1.458649 5.214756 
1 1 1   17   37    6 o   34.535   3.0278   11.195   0.8243   10.482   1.0199   14.199   4.2977   32.315   1.5780   36.756   5.8464 -4.440186 6.055584 
1 1 1   17   37    7 o   17.285   2.6454   3.2769   0.6262   2.0490   1.4653   4.1933   1.0936   14.207   4.5587   20.363   2.6854 -6.155257 5.290854 
1 1 1   17   37    8 f   26.570   1.7997   7.0756   0.6706   8.0824   1.4899   6.2515   1.2196   28.264   2.6358   24.877   2.4513 3.386999 3.599431 
1 1 1   17   37    9 o   39.262   1.5189   15.152   0.7858   17.415   2.0890   13.787   1.2595   41.491   2.5173   37.033   1.7005 4.458359 3.037890 
1 1 1   17   37   10 o   12.738   3.1107   1.4293   0.6492   2.3992   1.6988   0.8294   1.0506   15.253   4.9099   10.223   3.8209 5.029985 6.221440 
1 1 1   17   37   11 o   24.725   2.5574   6.3115   0.8562   8.4326   1.9016   4.5742   1.5575   28.706   3.3122   20.744   3.8975 7.961504 5.114788 
1 1 1   17   37   12 o   28.963   2.0549   8.5856   0.8087   8.3343   1.9077   8.7706   1.4039   28.503   3.3465   29.423   2.3858 -0.9191437 4.109813 
1 1 1   17   37   13 o   13.750   3.3613   1.7931   0.8080   2.5252   1.7050   1.1336   1.5360   15.461   4.9129   12.038   4.5888 3.422954 6.722662 
1 1 1   17   37   14 o   9.9001   3.3435  -2.2887   1.0576  -3.0843   1.6189  -0.7895   3.0505   6.9649   3.4159   12.835   5.7488 -5.870385 6.687080 
1 1 1   17   37   15 o   14.469   3.3406   2.0918   0.8223   3.0904   1.6712   1.1244   1.6189   16.790   4.7586   12.147   4.6897 4.643229 6.681138 
1 1 1   17   37   16 o   39.301   1.9304   15.788   1.0709   15.348   2.0521   16.269   2.2395   38.755   2.6475   39.847   2.8101 -1.092705 3.860824 
1 1 1   17   37   17 o   22.341   3.3261   5.5443   1.0191   6.3222   2.0521   4.7770   2.0244   24.044   4.4338   20.637   4.9591 3.406376 6.652203 
1 1 1   17   37   18 o   23.651   3.0838   6.1018   0.9894   6.8413   2.1443   5.4682   1.8371   24.957   4.4565   22.344   4.2637 2.612522 6.167569 
1 1 1   17   37   19 o   17.874   3.7645   3.4639   1.1337   1.2564   2.2149   5.7784   2.3224   13.342   5.3812   22.406   5.2658 -9.064130 7.529038 
1 1 1   17   37   20 f   19.952   3.3997   4.5836   1.0124   2.7218   2.1811   6.1962   1.8893   15.824   5.5537   24.080   3.9230 -8.256250 6.799500 
1 1 1   17   37   21 o   10.594   3.5458  -1.4932   1.1426  -1.6742   1.6988  -1.1213   3.4898   8.2413   3.8897   12.947   5.9296 -4.705519 7.091504 
1 1 1   17   37   22 o   14.533   3.9066   1.9330   1.1528   3.0720   2.3009   0.7895   2.3101   16.421   5.7098   12.644   5.3332 3.776237 7.813148 
1 1 1   17   37   23 o   12.284   4.0172  -0.6000   1.3955  -0.9830   2.1135   0.1444   4.1073   9.9967   4.5935   14.572   6.5917 -4.575050 8.034370 
1 1 1   17   37   24 o   14.941   4.1382   1.9691   1.3768   3.5942   2.5221   0.0154   3.0321   17.105   5.9751   12.777   5.7269 4.327513 8.276407 
1 1 1   17   37   25 o   24.694   3.6975   7.4232   1.2516   6.1962   2.3685   8.7982   2.6542   22.357   5.3588   27.032   5.0960 -4.674868 7.394952 
1 1 1   17   37   26 o   17.543   4.1014   3.7109   1.3694   6.2239   2.5897   0.8909   2.9061   21.873   5.8174   13.213   5.7831 8.659745 8.202795 
1 1 1   17   37   27 f   17.280   4.1114   3.7188   1.2119   2.0029   2.1412   5.9566   2.7924   13.703   5.3720   20.856   6.2254 -7.152760 8.222752 
1 1 1   17   38    0 o   35.112   4.1464   13.282   1.9602   9.1914   3.7786   17.692   4.0735   28.881   6.6711   41.344   4.9263 -12.46293 8.292863 
1 1 1   17   38    1 o   23.027   4.7022   5.5051   1.5615   3.8154   2.5743   8.1101   3.9690   19.067   6.0347   26.987   7.2129 -7.919590 9.404418 
1 1 1   17   38    2 o   28.652   4.5440   9.2134   1.8440   11.987   3.3423   5.7999   4.1134   34.021   4.9122   23.283   7.6461 10.73803 9.088089 
1 1 1   17   38    3 o   51.917   3.1077   28.401   2.1887   33.218   4.0397   22.705   4.7770   57.097   3.5375   46.737   5.1105 10.36063 6.215398 
1 1 1   17   38    4 o   30.616   3.7627   9.5482   1.5468   7.3820   2.5682   12.829   3.8891   26.250   5.0729   34.983   5.5586 -8.733503 7.525430 
1 1 1   17   38    5 o   24.647   4.9663   6.7009   1.8165   5.4467   3.3853   8.1531   3.9199   22.343   6.8924   26.951   7.1521 -4.607811 9.932654 
1 1 1   17   38    6 o   16.010   3.6329   2.2151   0.6979   2.7771   0.8417  -0.5130   4.0858   16.571   2.5397   15.448   6.8076 1.123662 7.265898 
1 1 1   17   38    7 o   31.585   1.5278   10.299   0.6473   8.6876   1.4930   11.532   1.1428   29.300   2.5478   33.870   1.6870 -4.570679 3.055690 
1 1 1   17   38    8 o   27.700   1.8805   8.0056   0.6846   6.6632   1.6374   8.9702   1.1766   25.561   3.2029   29.838   1.9716 -4.277632 3.761083 
1 1 1   17   38    9 f   12.029   3.1111   1.1774   0.6896   1.8739   1.5667   0.6298   1.2319   13.822   4.7189   10.236   4.0557 3.586154 6.222236 
1 1 1   17   38   10 o   22.187   2.8949   5.1851   0.8822   6.6724   1.8924   3.8861   1.6527   25.436   3.7199   18.938   4.4367 6.498117 5.789804 
1 1 1   17   38   11 o   12.145   2.7570   0.8162   0.7119  -1.6067   1.5483   2.8785   1.3179   7.9559   3.7428   16.334   4.0493 -8.377876 5.514069 
1 1 1   17   38   12 o   24.203   2.3695   6.2342   0.7624   4.7524   1.5821   7.6124   1.4715   21.076   3.9000   27.329   2.6922 -6.252405 4.738946 
1 1 1   17   38   13 o   14.919   3.1603   2.3077   0.7599   3.4499   1.5575   1.2196   1.4838   17.757   4.4020   12.081   4.5357 5.676095 6.320570 
1 1 1   17   38   14 o   27.168   2.4838   7.5518   0.9427   9.4065   2.1228   6.0703   1.6957   30.129   3.5228   24.208   3.5025 5.920681 4.967639 
1 1 1   17   38   15 o   42.419   2.0385   18.428   1.2063   18.908   2.6849   18.036   2.1903   42.820   3.1351   42.017   2.6065 0.8026352 4.077087 
1 1 1   17   38   16 o   13.669   3.3809   1.6632   0.8646   2.9338   1.7510   0.4239   1.7080   16.312   4.9420   11.025   4.6149 5.286619 6.761725 
1 1 1   17   38   17 o   33.623   2.0979   11.780   0.9722   15.434   2.0275   8.4142   1.8678   38.799   2.6128   28.446   3.2830 10.35314 4.195824 
1 1 1   17   38   18 o   17.660   3.4677   3.5408   0.9408   4.7309   1.8094   2.2518   1.9599   20.552   4.5243   14.769   5.2564 5.782098 6.935347 
1 1 1   17   38   19 o   22.525   3.5899   5.8445   1.1190   5.1149   2.2333   6.5771   2.2426   20.947   5.3192   24.103   4.8223 -3.156570 7.179731 
1 1 1   17   38   20 o   21.350   3.7091   5.3211   1.1559   7.7076   2.4515   3.1918   2.1873   26.005   4.8932   16.696   5.5756 9.308109 7.418258 
1 1 1   17   38   21 o   20.561   3.5135   4.9726   1.0347   6.3867   2.0214   3.4898   2.1197   23.855   4.4022   17.267   5.4771 6.587761 7.026939 
1 1 1   17   38   22 o   14.463   4.3957   1.2345   1.5421   1.5237   2.4392   0.7373   4.1933   13.749   5.6082   15.176   6.7702 -1.427747 8.791344 
1 1 1   17   38   23 o   17.736   4.0817   3.6541   1.2866   1.3885   2.4914   6.0733   2.6604   13.544   5.6151   21.927   5.9255 -8.383192 8.163366 
1 1 1   17   38   24 o   16.790   3.6248   3.4182   1.0218   1.8186   2.2088   4.7954   1.9016   13.628   5.4208   19.953   4.8135 -6.325553 7.249507 
1 1 1   17   38   25 o   19.652   3.3989   4.7960   1.0736   1.8924   2.4453   7.0687   1.9139   13.992   5.6497   25.313   3.7804 -11.32082 6.797872 
1 1 1   17   38   26 o   15.725   3.7322   3.0092   1.0063   4.0919   2.0890   2.0029   1.9415   17.901   5.3928   13.550   5.1608 4.350801 7.464347 
1 1 1   17   38   27 o   18.383   3.9417   4.4755   1.1078   4.6234   2.4115   4.3499   2.0490   18.444   5.8411   18.322   5.2942 0.1222248 7.883318 
1 1 1   17   39    0 o   58.306   2.9043   35.290   2.3562   42.083   4.6879   28.425   4.7370   64.170   3.6527   52.441   4.5165 11.72883 5.808678 
1 1 1   17   39    1 o   29.667   4.5401   9.7093   1.8537   11.907   3.8891   7.7076   3.5420   33.042   6.1153   26.292   6.7120 6.749966 9.080104 
1 1 1   17   39    2 o   28.363   3.9054   7.7926   1.4263   4.9275   2.1688   13.296   4.1656   21.307   5.1410   35.419   5.8804 -14.11241 7.810895 
1 1 1   17   39    3 o   37.143   3.9257   14.385   2.0391   11.741   3.6772   17.676   4.5773   33.371   5.5095   40.914   5.5938 -7.542347 7.851443 
1 1 1   17   39    4 o   29.779   4.7081   10.002   1.9745   12.294   3.6526   7.3052   4.2977   34.174   5.3442   25.384   7.7528 8.789225 9.416280 
1 1 1   17   39    5 o   16.773   4.3703   1.3507   1.3386  -1.1397   2.0337   6.1471   3.9168   10.060   4.5797   23.487   7.4448 -13.42682 8.740579 
1 1 1   17   39    6 o   13.392   4.2145  -0.9437   1.6135  -1.9968   3.0382   0.2488   3.4406   11.902   5.4849   14.881   6.4004 -2.978892 8.429065 
1 1 1   17   39    7 o   21.691   4.0840   5.1438   0.8592   5.5665   1.0568   3.3055   4.5957   23.467   2.2516   19.915   7.8515 3.551924 8.167991 
1 1 1   17   39    8 o   15.778   2.9033   2.6519   0.6326   2.7034   1.5759   2.6173   1.0568   15.885   4.6601   15.671   3.4642 0.2141399 5.806669 
1 1 1   17   39    9 o   11.096   3.5544  -0.8154   1.0885  -0.1505   1.6527  -2.0982   3.1887   10.093   4.3896   12.098   5.5917 -2.004313 7.108848 
1 1 1   17   39   10 o   15.282   3.2513   2.4595   0.7474   3.0013   1.7265   2.0459   1.3179   16.632   4.8771   13.933   4.3009 2.698948 6.502578 
1 1 1   17   39   11 o   26.918   2.7410   8.5232   0.8572   4.5220   2.0183   11.477   1.4899   20.187   5.0151   33.649   2.2139 -13.46154 5.481993 
1 1 1   17   39   12 o   11.865   3.2369   0.6116   0.8572  -1.3885   2.2088   1.8801   1.4008   10.199   4.6903   13.531   4.4621 -3.332865 6.473699 
1 1 1   17   39   13 f   20.457   3.1199   4.5821   0.8834   3.7939   1.9354   5.2439   1.6251   18.455   5.0839   22.459   3.6179 -4.003942 6.239832 
1 1 1   17   39   14 o   35.300   2.2053   12.852   1.1002   12.168   2.1627   13.560   2.2395   34.333   3.1495   36.266   3.0876 -1.932209 4.410548 
1 1 1   17   39   15 o   47.514   1.7463   23.080   1.1678   22.530   2.4515   23.581   2.2303   46.914   2.6127   48.114   2.3177 -1.200016 3.492554 
1 1 1   17   39   16 o   15.204   3.7219   2.4198   0.9776   2.1412   1.8985   2.7156   2.0152   14.546   5.1737   15.861   5.3519 -1.315028 7.443769 
1 1 1   17   39   17 o   25.694   2.7608   7.0056   0.9985   7.3482   2.1412   6.7062   1.8708   26.208   4.0850   25.179   3.7150 1.028637 5.521629 
1 1 1   17   39   18 o   14.477   3.6637   2.1463   0.9550   1.6896   1.8463   2.6358   1.9784   13.440   5.0568   15.515   5.3027 -2.074977 7.327301 
1 1 1   17   39   19 f   46.436   1.9026   22.305   1.2490   22.865   2.5498   21.768   2.4484   46.994   2.7128   45.879   2.6683 1.115383 3.805185 
1 1 1   17   39   20 o   31.768   2.8043   10.900   1.2492   10.638   2.6665   11.130   2.3501   31.225   4.2698   32.311   3.6367 -1.085659 5.608577 
1 1 1   17   39   21 o   16.090   3.8454   2.6577   1.1707   0.3840   2.2948   5.0258   2.3900   11.963   5.1870   20.218   5.6782 -8.255286 7.690715 
1 1 1   17   39   22 o   12.268   3.6738   0.7971   1.0896   0.5745   1.9814   1.0691   2.4207   11.525   4.9035   13.010   5.4721 -1.485045 7.347650 
1 1 1   17   39   23 o   11.656   3.8973  -1.4922   1.5515  -1.5084   2.4822  -1.4653   4.1380   10.225   4.7944   13.086   6.1456 -2.860737 7.794528 
1 1 1   17   39   24 o   22.153   3.5349   6.0452   1.1641   8.8197   2.3009   3.2041   2.3562   28.100   4.0941   16.205   5.7637 11.89560 7.069834 
1 1 1   17   39   25 o   21.894   4.1854   6.3621   1.3445   5.1978   2.6511   7.5602   2.7279   19.598   6.1103   24.189   5.7213 -4.591274 8.370708 
1 1 1   17   39   26 o   16.370   4.4410   3.2647   1.4697   3.9629   2.1688   1.7971   4.5588   17.404   5.5422   15.337   6.9408 2.067190 8.882059 
1 1 1   17   40    0 o   14.926   4.6310  -0.2643   1.8422  -0.1628   3.2932  -0.3932   4.1810   14.187   6.1832   15.665   6.8958 -1.477931 9.261933 
1 1 1   17   40    1 o   53.273   3.0886   29.298   2.2510   28.536   3.8984   30.339   5.3268   52.726   3.6968   53.820   4.9488 -1.093952 6.177104 
1 1 1   17   40    2 o   16.800   4.9846   1.1324   1.9779   0.6728   3.6188   1.6865   4.3622   15.665   6.6445   17.934   7.4322 -2.268094 9.969285 
1 1 1   17   40    3 o   16.666   4.3917   1.7557   1.5414   3.8984   2.4576  -1.8493   4.1349   18.991   5.8754   14.341   6.5290 4.650719 8.783410 
1 1 1   17   40    4 o   20.842   4.7360   4.4980   1.7034   1.9476   3.4283   7.0164   3.3853   16.802   6.7287   24.882   6.6665 -8.080147 9.471961 
1 1 1   17   40    5 o   16.152   4.5257   1.3426   1.6506  -0.9830   3.4007   3.5359   3.2072   13.527   6.0640   18.777   6.7199 -5.249917 9.051456 
1 1 1   17   40    6 o   38.315   4.2112   15.852   2.2776   14.687   4.3530   17.129   4.7770   36.867   5.9036   39.762   6.0069 -2.895107 8.422336 
1 1 1   17   40    7 o   14.667   4.0786   1.4262   0.7633   1.6404   0.9124   0.3287   4.6725   12.449   3.5123   16.886   7.3623 -4.437233 8.157148 
1 1 1   17   40    8 o   15.943   3.9921   2.0808   0.9205   1.0107   1.2872   4.7677   3.2317   11.204   4.2209   20.683   6.7774 -9.478959 7.984268 
1 1 1   17   40    9 o   12.961   3.2969   1.5481   0.7576   1.7510   1.7603   1.3947   1.3302   13.723   4.9717   12.199   4.3315 1.523744 6.593866 
1 1 1   17   40   10 o   34.347   1.8130   11.960   0.8743   12.841   1.9139   11.219   1.6097   35.472   2.6977   33.221   2.4228 2.251274 3.625920 
1 1 1   17   40   11 o   16.677   3.3967   3.0502   0.8459   2.7279   1.8647   3.3178   1.5483   15.963   5.1446   17.390   4.4366 -1.426786 6.793358 
1 1 1   17   40   12 o   9.8526   3.2601  -1.9120   1.1262  -1.4531   2.4146  -2.3132   2.1105   10.647   4.8997   9.0581   4.3020 1.589099 6.520295 
1 1 1   17   40   13 o   23.382   2.9104   5.8658   0.9361   6.8352   1.9292   4.9521   1.8186   25.542   3.7765   21.222   4.4294 4.319887 5.820810 
1 1 1   17   40   14 o   44.772   1.9611   20.493   1.2201   21.550   2.7740   19.664   2.1780   45.679   3.0364   43.866   2.4826 1.813309 3.922163 
1 1 1   17   40   15 o   15.937   3.2761   2.6272   0.9171   0.3871   1.9722   4.5742   1.7142   11.558   4.9039   20.316   4.3454 -8.757344 6.552175 
1 1 1   17   40   16 o   12.571   3.6035   1.0426   0.9919   1.1643   2.1688   0.9400   1.8278   13.085   5.3054   12.057   4.8779 1.028171 7.207061 
1 1 1   17   40   17 o   13.797   3.4195   0.9986   1.0646  -2.4760   2.4238   3.7202   1.8985   9.6396   4.5934   17.954   5.0667 -8.314487 6.838924 
1 1 1   17   40   18 o   14.669   3.9867   1.9313   1.2021   0.9247   2.5590   2.8232   2.2671   13.336   5.6184   16.003   5.6576 -2.666842 7.973391 
1 1 1   17   40   19 o   11.015   3.2897  -0.2875   0.9411  -2.0675   1.6927   1.9415   2.1197   7.8607   3.7680   14.169   5.3937 -6.308470 6.579474 
1 1 1   17   40   20 o   15.356   4.0789   2.5487   1.1975   2.6696   2.5190   2.4392   2.2825   15.644   5.9019   15.067   5.6317 0.5766954 8.157707 
1 1 1   17   40   21 o   11.636   3.6235  -0.0778   1.1910   0.9431   2.2794  -1.1950   2.4945   12.609   5.3070   10.663   4.9352 1.945971 7.247071 
1 1 1   17   40   22 o   11.260   3.7294  -0.7110   1.2185  -0.6083   1.7725  -0.9370   3.8984   9.3880   4.2743   13.131   6.1127 -3.743451 7.458869 
1 1 1   17   40   23 o   11.762   3.6836   0.0639   1.2279  -0.6083   2.4822   0.7219   2.4299   11.081   5.0486   12.443   5.3655 -1.361593 7.367259 
1 1 1   17   40   24 o   10.540   3.3432  -0.7677   1.0085  -2.4883   1.6957   1.7572   2.4883   7.3814   3.5932   13.699   5.6389 -6.317992 6.686450 
1 1 1   17   40   25 o   14.258   3.9092   1.7614   1.2525  -0.5806   2.4422   4.2271   2.5713   10.822   4.9580   17.694   6.0453 -6.872171 7.818385 
1 1 1   17   41    0 o   30.324   4.5032   11.022   1.9501   16.189   3.5328   4.6541   4.3530   39.352   4.4887   21.295   7.8081 18.05710 9.006351 
1 1 1   17   41    1 f   30.521   4.0686   10.271   1.6985   15.449   3.6833   5.8399   3.1519   38.309   4.8074   22.732   6.5653 15.57712 8.137188 
1 1 1   17   41    2 o   54.435   2.8352   30.376   2.1592   36.993   4.8445   25.055   3.8953   59.697   4.0576   49.172   3.9609 10.52515 5.670329 
1 1 1   17   41    3 o   18.345   4.8865   3.1111   1.7252   2.8938   3.7171   3.2993   3.2195   18.316   7.0989   18.373   6.7170 -0.5678749E-01 9.773049 
1 1 1   17   41    4 o   28.954   4.6441   9.5624   2.1007   16.110   4.2731   3.2317   4.1318   38.737   5.5155   19.170   7.4732 19.56706 9.288119 
1 1 1   17   41    5 o   47.830   3.1835   24.472   2.0092   26.352   3.4253   21.805   4.8599   50.602   3.3845   45.059   5.3929 5.543091 6.366950 
1 1 1   17   41    6 o   38.877   4.4249   16.772   2.2177   16.358   3.6864   17.397   5.5665   39.293   4.6909   38.460   7.5043 0.8326149 8.849853 
1 1 1   17   41    7 o   26.829   4.7827   8.4463   1.8547   6.1256   3.7140   10.761   3.7048   22.909   7.2483   30.749   6.2417 -7.840342 9.565370 
1 1 1   17   41    8 o   24.550   4.4278   6.5390   1.0353   6.5065   1.2995   6.6662   5.0934   25.273   2.5708   23.827   8.4743 1.446323 8.855638 
1 1 1   17   41    9 f   15.565   4.7184   0.9531   1.3801  -0.0338   1.8893   3.6280   5.1210   10.876   4.7111   20.253   8.1767 -9.376441 9.436811 
1 1 1   17   41   10 o   30.978   1.9349   9.9003   0.8370   8.2729   1.6927   11.492   1.6558   28.372   2.9829   33.584   2.4652 -5.211802 3.869750 
1 1 1   17   41   11 o   23.193   2.5020   5.6684   0.7918   4.4452   1.5022   7.0318   1.6742   20.306   3.8389   26.080   3.2098 -5.774361 5.003985 
1 1 1   17   41   12 o   25.636   2.3714   6.8118   0.8577   7.2714   1.8125   6.3990   1.6282   26.434   3.4283   24.839   3.2774 1.594654 4.742884 
1 1 1   17   41   13 o   11.007   3.1729   0.3873   0.8268  -0.7342   1.7172   1.4285   1.5944   9.3856   4.2531   12.629   4.7095 -3.243150 6.345718 
1 1 1   17   41   14 o   30.999   2.2229   10.112   0.9555   8.4357   1.9876   11.664   1.8401   28.349   3.5056   33.649   2.7343 -5.299723 4.445854 
1 1 1   17   41   15 o   25.867   2.8369   7.3639   0.9804   9.0716   1.9231   5.5880   1.9999   29.448   3.2652   22.286   4.6400 7.161491 5.673711 
1 1 1   17   41   16 o   38.375   2.1033   15.738   1.0913   20.628   2.1658   10.770   2.1995   44.808   2.4167   31.941   3.4431 12.86704 4.206615 
1 1 1   17   41   17 o   18.425   3.7731   3.9763   1.0817   2.7771   2.3071   5.0350   2.0367   15.955   5.7005   20.895   4.9446 -4.939450 7.546159 
1 1 1   17   41   18 o   22.743   3.7373   6.0902   1.1815   5.1886   2.2702   7.0687   2.4637   20.880   5.3980   24.606   5.1703 -3.725973 7.474688 
1 1 1   17   41   19 o   15.877   3.9302   2.7255   1.1783   1.0752   2.6112   4.0827   2.1473   13.389   5.6599   18.364   5.4546 -4.974752 7.860437 
1 1 1   17   41   20 o   18.678   3.9000   4.2836   1.0989   4.2547   2.0736   4.3162   2.3378   18.713   5.2999   18.644   5.7228 0.6923485E-01 7.799963 
1 1 1   17   41   21 o   12.289   3.9867  -0.8165   1.5912   0.5161   2.7095  -2.7126   3.8554   12.617   5.5528   11.961   5.7221 0.6564903 7.973474 
1 1 1   17   41   22 o   13.459   3.9304   0.8117   1.3419   3.1027   2.6020  -1.6282   2.7709   16.130   6.0161   10.788   5.0596 5.341735 7.860853 
1 1 1   17   41   23 o   16.289   3.8953   2.8664   1.2897  -0.2796   2.7525   5.6402   2.4269   11.740   5.3402   20.837   5.6723 -9.097181 7.790575 
1 1 1   17   41   24 o   17.401   3.9731   3.8934   1.0868   4.3039   2.6419   3.6065   1.8463   17.828   6.1260   16.973   5.0611 0.8543148 7.946261 
1 1 1   17   42    0 o   28.739   4.7342   9.5731   1.9290   7.4404   4.3131   11.299   3.4898   25.059   7.7898   32.419   5.3823 -7.360037 9.468385 
1 1 1   17   42    1 o   25.532   5.5027   7.6386   2.1816   5.5634   4.0090   10.116   4.7862   22.162   7.5484   28.902   8.0089 -6.740816 11.00550 
1 1 1   17   42    2 o   12.707   4.1821  -2.0313   1.6786  -2.0337   2.7249  -2.0275   4.3715   10.988   5.1132   14.426   6.6193 -3.438017 8.364251 
1 1 1   17   42    3 o   22.617   5.3994   5.8907   2.0435   6.0088   3.7325   5.7477   4.5158   22.736   7.2737   22.498   7.9816 0.2379150 10.79872 
1 1 1   17   42    4 f   25.780   5.3662   7.6211   2.1379   4.2916   3.7478   12.042   4.9766   20.076   7.2563   31.485   7.9075 -11.40857 10.73233 
1 1 1   17   42    5 o   15.876   4.8707   0.4462   2.0034   1.0691   3.4683  -0.4055   4.7432   15.558   6.5470   16.195   7.2132 -0.6375799 9.741374 
1 1 1   17   42    6 o   14.657   4.3067   0.2487   1.6103  -2.6327   3.4499   2.7709   3.0198   12.158   5.6921   17.155   6.4647 -4.996954 8.613465 
1 1 1   17   42    7 f   25.657   4.7779   7.7925   1.7229   8.4418   2.8047   6.7584   4.4667   27.566   5.2754   23.748   7.9677 3.818207 9.555872 
1 1 1   17   42    8 o   25.208   4.1937   5.9391   0.9082   4.9736   1.1244   9.9963   4.7247   22.078   2.5463   28.339   7.9916 -6.261154 8.387470 
1 1 1   17   42    9 f   13.911   4.2070   0.8515   1.0544   1.2349   1.3486  -0.5222   4.8323   11.792   4.3438   16.031   7.2061 -4.238706 8.414065 
1 1 1   17   42   10 o   17.615   4.3627   2.9853   1.1039   3.2102   1.4438   2.2548   4.6879   17.073   4.2419   18.157   7.6249 -1.083883 8.725359 
1 1 1   17   42   11 o   11.318   3.7256  -1.7549   1.3919  -1.3455   2.3593  -2.3439   3.3946   10.544   4.8484   12.093   5.6581 -1.548956 7.451239 
1 1 1   17   42   12 o   32.931   2.0934   11.146   0.9568   11.849   2.1903   10.601   1.6988   33.737   3.2462   32.125   2.6440 1.611095 4.186756 
1 1 1   17   42   13 o   19.736   3.4150   4.5101   0.9611   3.2932   2.1258   5.5142   1.7541   17.042   5.4931   22.431   4.0590 -5.389614 6.830016 
1 1 1   17   42   14 o   37.253   2.1583   14.210   1.1161   16.890   2.6143   12.214   1.9476   40.164   3.2545   34.341   2.8357 5.822575 4.316591 
1 1 1   17   42   15 o   34.369   2.3309   12.316   1.1195   13.821   2.5283   11.121   2.0091   36.127   3.4991   32.611   3.0804 3.515995 4.661787 
1 1 1   17   42   16 o   14.128   4.0710   0.7961   1.4041   2.6542   2.2333  -2.3501   3.7816   15.673   5.6077   12.582   5.9029 3.090615 8.141962 
1 1 1   17   42   17 f   25.297   2.9732   7.0764   1.0414   6.8628   2.0982   7.2868   2.0675   24.676   4.4107   25.919   3.9883 -1.243761 5.946437 
1 1 1   17   42   18 o   12.720   3.7847   0.7591   1.1941  -0.3840   2.5743   1.7480   2.2272   11.641   5.2447   13.800   5.4578 -2.159257 7.569355 
1 1 1   17   42   19 o   20.416   4.3339   5.3779   1.4672   6.8260   2.4023   3.1058   3.7693   23.878   5.1760   16.953   6.9528 6.925482 8.667875 
1 1 1   17   42   20 o   17.743   4.0960   3.9797   1.1890   4.9951   2.5467   3.0904   2.2303   19.563   5.9666   15.923   5.6132 3.639588 8.191979 
1 1 1   17   42   21 o   18.750   4.0381   4.3754   1.1636   3.2840   2.0890   5.7477   2.6266   16.399   5.4489   21.101   5.9611 -4.701441 8.076226 
1 1 1   17   42   22 o   13.932   4.1133   0.7061   1.5641   3.3270   2.5774  -3.3393   3.9782   16.215   5.9996   11.648   5.6287 4.566319 8.226615 
1 1 1   17   42   23 o   11.429   3.4830   0.5412   1.0172  -0.1290   1.8616   1.3486   2.2426   10.083   4.5041   12.776   5.3139 -2.693377 6.965906 
1 1 1   17   43    0 o   13.707   4.4839  -2.4321   2.0704  -1.6189   3.9014  -3.3515   4.4114   13.833   6.3097   13.582   6.3724 0.2514563 8.967720 
1 1 1   17   43    1 o   22.599   5.5339   5.8215   2.2061   7.0963   4.0858   4.3254   4.7954   24.391   7.5816   20.806   8.0632 3.584852 11.06781 
1 1 1   17   43    2 o   14.810   4.7168  -1.0430   2.0981  -0.3840   3.9936  -1.7725   4.4206   14.986   6.6507   14.635   6.6905 0.3507509 9.433692 
1 1 1   17   43    3 o   34.562   4.0369   12.862   1.7325   11.738   2.7095   14.856   4.8046   33.463   4.0485   35.662   6.9854 -2.198448 8.073807 
1 1 1   17   43    4 o   36.261   3.9228   14.649   1.7795   15.203   2.9276   13.790   4.5373   38.150   3.8370   34.371   6.8432 3.778549 7.845510 
1 1 1   17   43    5 o   26.272   5.5068   8.3507   2.1539   6.8936   3.7816   10.279   5.0043   23.976   7.2624   28.567   8.2798 -4.590981 11.01351 
1 1 1   17   43    6 o   31.544   5.3519   12.070   2.3680   9.1791   4.3868   15.461   5.1456   27.260   7.7048   35.828   7.4302 -8.568481 10.70383 
1 1 1   17   43    7 o   39.979   4.8833   19.693   2.5075   26.290   4.6602   12.008   5.4282   49.473   4.7098   30.484   8.5560 18.98922 9.766689 
1 1 1   17   43    8 o   22.074   5.3088   5.6049   2.1337   7.7691   3.7509   2.7494   4.9490   25.262   7.1195   18.886   7.8770 6.375433 10.61769 
1 1 1   17   43    9 o   50.960   2.9838   26.019   1.3425   24.607   1.7295   30.920   5.9996   49.331   1.7530   52.589   5.7042 -3.258156 5.967509 
1 1 1   17   43   10 o   16.151   4.0386   2.0398   1.1508   3.4591   1.4899  -2.7771   5.0565   17.659   4.2612   14.643   6.8618 3.015887 8.077276 
1 1 1   17   43   11 o   29.211   4.6084   9.9874   1.3008   9.8212   1.7080   10.519   5.4559   30.853   2.7681   27.570   8.7914 3.282352 9.216836 
1 1 1   17   43   12 o   16.996   3.5231   3.2879   0.9039   3.6065   1.8033   2.9676   1.8125   17.770   4.9127   16.221   5.0512 1.549055 7.046222 
1 1 1   17   43   13 o   14.609   2.9447   1.7822   0.8579  -1.3148   1.8094   4.5742   1.6312   8.9417   4.1632   20.275   4.1657 -11.33357 5.889421 
1 1 1   17   43   14 o   13.361   3.9074   1.0683   1.2172   1.7080   2.3501   0.3809   2.5252   14.133   5.6011   12.589   5.4497 1.543813 7.814809 
1 1 1   17   43   15 o   41.516   2.1834   17.891   1.2726   20.899   2.8017   15.388   2.3316   44.658   3.1368   38.374   3.0380 6.283646 4.366834 
1 1 1   17   43   16 o   23.850   3.7272   6.7045   1.2072   7.1424   2.7371   6.3590   2.1596   24.222   5.7322   23.477   4.7653 0.7445660 7.454312 
1 1 1   17   43   17 o   27.032   3.2223   8.1317   1.1578   9.4495   2.8355   7.2223   1.9569   28.273   5.2097   25.791   3.7937 2.482338 6.444614 
1 1 1   17   43   18 o   28.131   2.8703   8.6480   1.1308   10.368   2.5283   7.2561   2.0459   30.586   4.1330   25.677   3.9841 4.909796 5.740597 
1 1 1   17   43   19 o   21.173   3.3630   5.4774   1.0998   8.7890   2.2057   2.1842   2.1934   28.127   3.9210   14.218   5.4650 13.90890 6.726066 
1 1 1   17   43   20 o   23.287   3.8147   6.6377   1.2305   8.2483   2.6911   5.2808   2.2671   25.978   5.3624   20.596   5.4271 5.381954 7.629442 
1 1 1   17   43   21 o   25.473   3.1875   7.7019   1.0955   9.2160   2.1197   6.0826   2.2671   28.867   3.6714   22.079   5.2116 6.788094 6.374940 
1 1 1   17   43   22 o   16.291   4.1861   3.4132   1.2483   3.4836   2.5436   3.3454   2.4515   16.411   5.9734   16.172   5.8663 0.2395821 8.372267 
1 1 1   17   44    0 o   37.773   4.7342   16.786   2.4030   21.224   4.7186   12.180   4.8968   44.110   5.3487   31.435   7.8129 12.67460 9.468326 
1 1 1   17   44    1 o   19.727   5.2459   3.3903   2.0542   0.3195   3.5850   7.5110   4.8107   14.831   6.4578   24.624   8.2689 -9.792288 10.49178 
1 1 1   17   44    2 o   37.765   4.1020   15.707   2.1717   14.171   3.9506   17.581   4.8230   35.919   5.4992   39.610   6.0881 -3.690639 8.204080 
1 1 1   17   44    3 o   28.958   4.9361   10.016   2.0291   13.302   4.3223   7.1086   3.8246   33.705   6.6487   24.210   7.2977 9.494459 9.872250 
1 1 1   17   44    4 o   27.270   5.2312   9.1850   2.0623   9.9226   3.5021   8.1285   5.0166   29.251   6.1777   25.289   8.4439 3.962543 10.46249 
1 1 1   17   44    5 o   20.331   5.3942   3.7834   1.9435   1.0076   2.9798   8.9887   5.5880   14.481   6.0800   26.182   8.9119 -11.70075 10.78833 
1 1 1   17   44    6 o   36.028   3.0423   13.711   1.5322   12.334   2.7525   15.440   3.4560   34.144   4.0308   37.913   4.5578 -3.769184 6.084503 
1 1 1   17   44    7 o   31.496   5.2487   11.996   2.2577   9.1730   3.8891   15.904   5.3821   27.351   7.0627   35.641   7.7663 -8.289942 10.49748 
1 1 1   17   44    8 o   31.631   4.9381   12.741   2.2245   16.690   4.0028   7.7998   5.0074   38.879   5.1478   24.383   8.4285 14.49511 9.876212 
1 1 1   17   44    9 o   26.629   4.4842   7.4154   1.0307   6.6417   1.2810   10.601   5.2746   25.438   2.5180   27.820   8.6077 -2.382113 8.968430 
1 1 1   17   44   10 o   13.321   4.3207   0.2639   1.1139   0.2243   1.4070   0.4147   5.3483   9.7674   4.1430   16.875   7.5835 -7.107136 8.641437 
1 1 1   17   44   11 o   15.484   4.8069   1.1113   1.5219   0.0307   2.1074   3.9199   5.4774   11.297   4.9347   19.672   8.2506 -8.375223 9.613711 
1 1 1   17   44   12 o   13.980   4.0169   0.7175   1.2963   2.4453   1.8278  -3.4959   4.4575   14.942   5.0970   13.018   6.2099 1.924163 8.033784 
1 1 1   17   44   13 o   18.303   3.5682   3.8255   0.9801   5.3268   2.1012   2.5129   1.8371   21.490   4.9818   15.115   5.1098 6.375705 7.136421 
1 1 1   17   44   14 o   42.528   2.1188   19.287   1.1788   17.126   2.8969   20.770   1.9876   40.047   3.6169   45.008   2.2080 -4.961021 4.237582 
1 1 1   17   44   15 o   14.582   3.7660   2.2245   1.0206   3.0935   2.1750   1.4561   1.9231   16.263   5.5599   12.901   5.0812 3.362694 7.532035 
1 1 1   17   44   16 o   14.238   4.1169   1.3184   1.3804   2.6081   2.1873  -0.8878   3.7417   15.252   5.5404   13.223   6.0910 2.029161 8.233821 
1 1 1   17   44   17 o   12.336   3.3242  -0.8043   1.1396  -6.1870   2.5774   3.4621   2.0429   7.8126   3.9063   16.860   5.3799 -9.047529 6.648469 
1 1 1   17   44   18 o   16.755   3.9684   3.4258   1.0937   4.5926   2.5252   2.5344   1.9292   18.773   5.9804   14.736   5.2180 4.037260 7.936800 
1 1 1   17   44   19 o   25.764   3.8319   8.1113   1.3406   9.2713   2.9768   7.1608   2.4392   27.267   5.6489   24.260   5.1793 3.006363 7.663892 
1 1 1   17   44   20 o   13.281   3.6949   1.7606   1.0268   1.2349   2.0490   2.2886   2.0582   12.378   5.1096   14.184   5.3387 -1.806028 7.389855 
1 1 1   17   44   21 o   9.7814   3.3066  -2.1259   1.2643  -1.9292   2.7924  -2.2886   2.3101   10.424   4.9498   9.1385   4.3856 1.285952 6.613176 
1 1 1   17   45    0 o   17.625   4.9701   1.7523   2.0912   4.7923   3.6035  -2.4515   4.9828   20.387   7.1401   14.863   6.9156 5.524644 9.940139 
1 1 1   17   45    1 o   17.877   4.9835   1.6528   2.1549   5.5173   3.8523  -3.2532   4.8906   21.533   7.3976   14.222   6.6795 7.311049 9.966935 
1 1 1   17   45    2 o   19.033   5.4232   2.8703   2.2094   0.2918   3.7540   6.5587   5.3699   14.959   6.5600   23.106   8.6377 -8.146406 10.84637 
1 1 1   17   45    3 o   27.066   5.7256   9.4548   2.3796   10.595   4.6940   8.2821   4.8261   28.820   7.9081   25.312   8.2821 3.507877 11.45124 
1 1 1   17   45    4 o   20.034   5.6395   4.1683   2.3677   3.9506   4.2086   4.4483   5.4129   19.385   7.5452   20.684   8.3835 -1.299583 11.27894 
1 1 1   17   45    5 f   19.338   4.8040   3.1156   1.8905   8.3866   4.1380  -1.3179   3.4806   25.695   7.5555   12.981   5.9354 12.71429 9.608038 
1 1 1   17   45    6 o   19.472   5.6032   3.7570   2.4192   4.2301   4.2916   3.1457   5.5450   19.601   7.6213   19.344   8.2157 0.2564812 11.20635 
1 1 1   17   45    7 o   42.942   4.5010   21.139   2.6260   18.417   4.3960   25.178   6.5219   40.445   5.4346   45.439   7.1764 -4.994160 9.001976 
1 1 1   17   45    8 o   26.170   5.4601   9.0550   2.2238   10.743   4.2086   7.1639   4.7155   29.091   7.2510   23.249   8.1654 5.842024 10.92021 
1 1 1   17   45    9 o   13.773   4.3045   0.8968   0.9918   0.7311   1.2349   1.5729   5.0381   10.255   4.0615   17.291   7.5908 -7.035460 8.609056 
1 1 1   17   45   10 o   13.285   4.1279   0.6098   1.0314   1.1796   1.2810  -1.7449   5.2931   11.374   4.2254   15.196   7.0926 -3.821651 8.255826 
1 1 1   17   45   11 o   16.615   4.5499   2.3829   1.1249   1.1858   1.5053   5.9228   4.4513   11.811   4.5309   21.420   7.8916 -9.608803 9.099825 
1 1 1   17   45   12 f   14.523   4.5862   0.8367   1.4125   0.8755   1.8770   0.7188   5.7078   11.946   4.9039   17.101   7.7514 -5.155680 9.172434 
1 1 1   17   45   13 o   46.836   3.5242   25.176   1.7582   25.792   2.5313   23.774   5.7569   49.900   2.5364   43.771   6.5761 6.128792 7.048315 
1 1 1   17   45   14 o   22.809   3.2377   5.8483   0.9770   6.4573   2.4361   5.4405   1.6312   23.155   5.3617   22.463   3.6309 0.6919975 6.475375 
1 1 1   17   45   15 o   14.596   4.3916   1.3421   1.5887   2.2026   2.5958  -0.0154   4.0950   14.858   5.8872   14.334   6.5182 0.5240898 8.783226 
1 1 1   17   45   16 o   13.009   3.7865   1.3263   1.0968   2.0429   2.5528   0.7864   1.9231   14.396   5.7893   11.621   4.8820 2.775485 7.572968 
1 1 1   17   45   17 o   34.488   2.5424   12.977   1.2372   14.027   2.4914   11.941   2.4576   35.979   3.4622   32.998   3.7239 2.981789 5.084747 
1 1 1   17   45   18 o   12.651   3.3034   0.2395   1.0380  -3.4775   2.1473   3.7171   2.0091   8.0295   3.9367   17.273   5.3059 -9.243327 6.606869 
1 1 1   17   45   19 o   17.050   4.1522   3.3063   1.2674   6.8843   3.1119   0.8479   2.1381   22.157   6.5634   11.943   5.0879 10.21382 8.304493 
1 1 1   17   45   20 o   17.249   3.8793   3.3817   1.3418  -0.3686   2.8754   6.6632   2.5160   11.800   5.3953   22.697   5.5754 -10.89610 7.758504 
1 1 1   17   46    0 o   18.815   5.0845   3.3086   1.8691   0.8417   3.1304   6.9642   4.6387   14.375   6.1412   23.255   8.1052 -8.879789 10.16898 
1 1 1   17   46    1 o   34.806   4.7506   14.818   1.9543   15.670   3.0044   13.231   5.5910   38.401   3.9119   31.212   8.6585 7.188208 9.501183 
1 1 1   17   46    2 o   14.085   4.5131  -0.4568   1.8124  -0.5499   2.9645  -0.3103   4.6633   12.586   5.6514   15.584   7.0380 -2.997929 9.026130 
1 1 1   17   46    3 o   16.981   5.2161   1.4659   2.2654   0.5192   3.9690   2.7249   5.2777   15.277   6.7219   18.685   7.9780 -3.408835 10.43222 
1 1 1   17   46    4 o   14.392   4.5215   0.0230   1.8478   0.1229   3.5912  -0.0829   3.8062   14.317   6.3361   14.467   6.4521 -0.1505623 9.043016 
1 1 1   17   46    5 o   18.826   5.5629   3.2177   2.4604   3.6557   4.3315   2.6419   5.6955   18.797   7.5485   18.855   8.1735 -0.5799103E-01 11.12588 
1 1 1   17   46    6 o   15.142   4.9023  -0.7956   2.3285  -1.0998   4.1441  -0.4055   5.3146   14.112   6.4625   16.172   7.3734 -2.060717 9.804621 
1 1 1   17   46    7 o   19.651   4.8693   1.8576   2.0224  -4.6080   3.3731   11.538   5.0504   10.465   5.0862   28.837   8.3048 -18.37165 9.738557 
1 1 1   17   46    8 o   16.659   5.2052   0.8919   2.3077  -1.4070   3.8984   4.2271   5.6555   13.426   6.1968   19.892   8.3652 -6.466283 10.41044 
1 1 1   17   46    9 o   15.964   4.9838   0.7629   2.2048   1.6036   3.8339  -0.3748   5.1886   15.957   6.8059   15.970   7.2823 -0.1311207E-01 9.967573 
1 1 1   17   46   10 o   17.945   4.8620   2.9583   1.1024   1.9016   1.3793   7.1639   5.4897   13.292   4.4277   22.598   8.6574 -9.306373 9.723919 
1 1 1   17   46   11 o   39.527   4.3510   17.757   1.5251   16.650   2.0122   21.221   6.3007   40.116   2.5079   38.937   8.3327 1.178421 8.701931 
1 1 1   17   46   12 o   31.408   4.7292   11.078   1.3442   9.5846   1.7265   16.331   6.0703   30.245   2.8542   32.571   9.0175 -2.326374 9.458400 
1 1 1   17   46   13 o   28.519   3.9515   8.9022   1.2975   7.1086   1.8586   13.050   4.2977   25.659   3.6217   31.380   7.0243 -5.721151 7.903044 
1 1 1   17   46   14 o   24.577   4.7970   7.9795   1.4171   8.0179   1.8248   7.8459   6.3437   27.342   3.3369   21.811   8.9950 5.531519 9.593959 
1 1 1   17   46   15 o   13.560   3.5850   1.8104   0.9420   3.1857   2.1289   0.7188   1.6896   16.103   5.5007   11.016   4.5991 5.086666 7.170058 
1 1 1   17   46   16 o   19.255   4.0088   4.6866   1.1858   3.7294   2.3685   5.6463   2.3747   17.257   5.8020   21.253   5.5333 -3.995550 8.017531 
1 1 1   17   46   17 o   12.620   3.8177   1.0070   1.1836   1.1919   2.7740   0.8694   2.0644   13.353   5.7450   11.888   5.0292 1.464371 7.635345 
1 1 1   17   46   18 o   13.159   4.3087  -0.2635   1.8263  -0.0768   3.0566  -0.5407   4.5373   12.399   5.6366   13.918   6.5182 -1.518957 8.617299 
1 1 1   17   46   19 o   17.807   3.7212   3.9829   1.0314   2.5405   1.8924   5.7108   2.2671   14.505   5.1647   21.108   5.3588 -6.602781 7.442499 
1 1 1   17   47    0 o   35.877   5.1387   16.279   2.5148   18.026   4.6234   14.196   5.5142   39.521   5.8492   32.233   8.4505 7.288811 10.27734 
1 1 1   17   47    1 o   19.558   5.5428   4.2224   2.3028   4.1841   4.0458   4.2731   5.3453   19.171   7.4111   19.945   8.2441 -0.7738304 11.08553 
1 1 1   17   47    2 o   18.083   5.1904   2.8614   2.1633   4.5312   3.6342   0.4055   5.3453   19.458   7.1343   16.707   7.5407 2.751390 10.38081 
1 1 1   17   47    3 o   16.896   4.7084   2.7464   1.6796   1.5299   3.2594   4.0397   3.4652   15.150   6.3597   18.642   6.9448 -3.492539 9.416771 
1 1 1   17   47    4 o   21.239   4.7761   5.4304   1.8260   7.5325   2.8078   1.5206   5.2224   25.154   5.7105   17.324   7.6573 7.829958 9.552190 
1 1 1   17   47    5 o   16.947   5.1143   2.1888   1.8789   1.4346   2.7986   3.7294   5.7170   14.389   5.9575   19.504   8.3146 -5.114657 10.22861 
1 1 1   17   47    6 o   17.375   5.1535   2.0371   2.1973   3.7417   3.4806  -0.8817   5.9597   18.231   6.9198   16.519   7.6389 1.711342 10.30708 
1 1 1   17   47    7 o   20.585   5.5590   4.9816   2.0792   2.9215   3.2809   8.5463   5.6771   16.902   6.6433   24.268   8.9150 -7.366308 11.11802 
1 1 1   17   47    8 o   22.072   5.0839   6.3053   1.9642   7.8274   3.0720   3.6065   5.4467   25.182   6.1452   18.962   8.1007 6.219992 10.16782 
1 1 1   17   47    9 o   26.947   5.3377   10.118   2.0786   10.598   3.1334   9.1699   6.1747   29.900   5.4411   23.993   9.1846 5.906281 10.67535 
1 1 1   17   47   10 o   24.328   4.9328   5.0341   1.1508   1.9261   1.4131   18.669   6.1993   13.274   4.4816   35.382   8.7890 -22.10817 9.865621 
1 1 1   17   47   11 f   10.335   3.2988  -0.6553   0.9794   0.4700   1.4377  -3.0597   3.0720   10.132   4.2370   10.538   5.0574 -0.4062376 6.597697 
1 1 1   17   47   12 o   14.696   4.5142   1.4648   1.3321   1.5790   1.7388   1.0906   5.6955   12.769   4.8779   16.622   7.5972 -3.853683 9.028340 
1 1 1   17   47   13 o   27.321   4.9704   10.447   1.6239   10.436   2.1719   10.482   6.4358   30.985   3.5048   23.657   9.3026 7.327961 9.940884 
1 1 1   17   47   14 o   12.311   4.0448  -1.2174   1.4774   0.7250   1.9446  -7.3605   6.1501   11.563   4.8859   13.060   6.4473 -1.496545 8.089499 
1 1 1   17   47   15 o   14.156   4.6360   0.3253   1.7850  -0.6820   2.6173   2.4852   5.6125   11.241   5.1429   17.071   7.7149 -5.829922 9.271975 
1 1 1   17   47   16 o   13.580   5.3391   1.9231   2.1197   1.9231   2.1197  ?   ?    13.580   5.3391  ?   ?       ?      ? 
1 1 1   17   47   17 o   13.535   3.3928   0.8480   1.0569   4.5742   2.1934  -2.6173   2.0398   18.832   5.4891   8.2377   3.9892 10.59475 6.785588 
1 1 1   17   47   18 o   11.620   3.6413   0.2103   1.1339   1.9139   2.7955  -0.9523   1.9077   14.013   5.8865   9.2268   4.2877 4.785959 7.282529 
1 1 1   17   48    0 o   18.280   5.5169   2.7565   2.5210   3.3731   4.6356   2.0214   5.5265   18.525   7.6685   18.034   7.9335 0.4909077 11.03388 
1 1 1   17   48    1 o   35.478   5.3857   16.299   2.6111   15.778   4.9398   16.884   5.5388   35.256   7.2542   35.701   7.9623 -0.4454689 10.77131 
1 1 1   17   48    2 o   39.729   4.7343   19.278   2.5759   22.250   5.2378   16.401   5.0688   43.578   6.0097   35.880   7.3170 7.697617 9.468633 
1 1 1   17   48    3 o   26.078   5.5328   9.3124   2.5513   13.314   4.4943   4.0581   5.9013   32.322   7.1431   19.834   8.4512 12.48803 11.06561 
1 1 1   17   48    4 o   13.434   4.5314  -3.6653   2.3948  -2.3255   4.2117  -5.4313   5.5511   13.243   6.2160   13.625   6.5951 -0.3816900 9.062803 
1 1 1   17   48    5 o   15.906   5.0823   0.4507   2.3983   0.4915   4.1963   0.3963   5.5972   15.169   6.7695   16.643   7.5823 -1.474488 10.16452 
1 1 1   17   48    6 f   19.282   5.7047   4.3177   2.5314   3.5205   4.3438   5.4313   6.0672   18.055   7.4442   20.509   8.6464 -2.454458 11.40948 
1 1 1   17   48    7 o   35.660   5.1548   17.837   2.5497   23.765   4.6510   10.644   5.6433   45.418   5.1203   25.901   8.9482 19.51624 10.30958 
1 1 1   17   48    8 o   34.042   5.5998   16.373   2.6422   17.489   4.8660   15.047   5.7815   36.765   6.8726   31.319   8.8430 5.446571 11.19959 
1 1 1   17   48    9 o   24.920   5.6671   9.3135   2.5244   12.236   4.4882   5.5572   5.7692   29.686   7.5419   20.154   8.4608 9.531738 11.33427 
1 1 1   17   48   10 o   15.591   5.0358   0.3622   2.4862   1.4653   4.2578  -1.1858   5.9750   15.637   6.9126   15.546   7.3248 0.9105206E-01 10.07158 
1 1 1   17   48   11 o   24.550   5.2196   7.9412   1.5464   6.7277   2.0244   11.867   6.5495   24.131   4.3540   24.969   9.4879 -0.8379459 10.43924 
1 1 1   17   48   12 o   17.770   5.3223   2.4306   1.6777  -0.9216   2.2518   12.227   6.5802   10.250   4.7227   25.291   9.5395 -15.04178 10.64454 
1 1 1   17   48   13 o   26.353   5.4163   7.7190   1.5098   4.2424   1.9415   19.876   6.7891   18.649   5.0720   34.058   9.5718 -15.40843 10.83258 
1 1 1   17   48   14 o   20.154   4.6765   5.6044   1.4948   5.5634   2.2733   5.6832   4.3653   20.972   5.3909   19.336   7.6430 1.636276 9.352924 
1 1 1   17   48   15 o   15.361   4.7226   2.2487   1.5182   1.2564   2.1258   4.7278   5.3115   12.514   5.1874   18.208   7.8931 -5.693769 9.445168 
1 1 1   17   48   16 o   19.196   5.0266   5.3666   1.7726   5.3545   2.6358   5.3914   5.4129   19.814   6.0755   18.578   8.0096 1.235605 10.05318 
1 1 1   17   48   17 o   10.907   4.8449   0.1905   2.1258   0.1905   2.1258  ?   ?    10.907   4.8449  ?   ?       ?      ? 
1 1 1   17   49    0 o   35.597   5.6436   17.310   2.7585   14.807   5.0627   20.306   6.0611   32.906   7.8013   38.288   8.1573 -5.382755 11.28724 
1 1 1   17   49    1 o   18.574   4.8055   2.7850   1.9896  -2.5006   3.8062   8.5739   4.1687   12.334   5.8217   24.815   7.6471 -12.48062 9.610948 
1 1 1   17   49    2 o   16.424   5.2329  -0.3267   2.5584  -4.9183   4.4605   5.8491   5.9996   12.092   5.8682   20.756   8.6660 -8.663515 10.46589 
1 1 1   17   49    3 o   15.882   5.0728   0.4779   2.4282   1.8033   3.9905  -1.5821   6.2024   15.917   6.8698   15.847   7.4657 0.6916046E-01 10.14550 
1 1 1   17   49    4 o   19.814   5.5447   4.6954   2.3805   1.3701   4.3407   8.7337   5.2715   15.843   6.9948   23.785   8.6050 -7.941628 11.08934 
1 1 1   17   49    5 o   18.279   5.2105   1.6713   2.3731  -4.6633   4.2639   9.6215   5.3514   11.833   5.7408   24.725   8.6971 -12.89192 10.42094 
1 1 1   17   49    6 o   18.191   5.4684   3.3947   2.5253   4.8968   4.4913   1.4653   5.7692   19.330   7.7170   17.053   7.7500 2.276724 10.93688 
1 1 1   17   49    7 o   21.340   5.9430   6.4650   2.6858   2.8907   4.8507   10.899   6.0180   17.376   7.5378   25.303   9.1902 -7.927858 11.88600 
1 1 1   17   49    8 o   17.053   5.1021   2.4505   2.3089   4.9551   3.9752  -1.0199   5.5081   19.040   7.3490   15.066   7.0794 3.974216 10.20419 
1 1 1   17   49    9 o   16.690   5.1454   2.3405   2.3956   4.2424   4.1595  -0.2427   5.6494   17.967   7.3253   15.412   7.2278 2.554317 10.29084 
1 1 1   17   49   10 o   18.892   5.6541   4.7375   2.5131   2.7709   4.3008   7.5018   6.0457   16.602   7.1484   21.182   8.7621 -4.579374 11.30816 
1 1 1   17   49   11 o   15.966   5.2028   0.8366   2.6288  -0.5007   4.5896   2.6296   6.1532   14.349   6.6615   17.582   7.9938 -3.232154 10.40560 
1 1 1   17   49   12 o   11.753   4.7441   1.1428   1.7234   1.1428   1.7234  ?   ?    11.753   4.7441  ?   ?       ?      ? 
1 1 1   17   49   13 o   12.066   4.3543  -1.1697   1.1633  -1.9630   1.4039   2.6665   6.7891   6.8535   3.3173   17.278   8.0521 -10.42442 8.708670 
1 1 1   17   49   14 o   18.424   5.0894   4.6017   1.6220   3.6649   2.2426   7.0502   5.8614   16.841   5.6456   20.007   8.4696 -3.165672 10.17875 
1 1 1   17   49   15 o   15.310   4.5710   2.2196   1.7413   3.3208   2.5958  -0.0246   5.2900   15.974   5.9988   14.647   6.8985 1.327226 9.141968 
1 1 1   17   50    0 o   11.722   3.9575  -2.6294   1.7160  -5.1302   4.8138  -1.2442   2.6665   12.442   6.0561   11.003   5.0962 1.439131 7.915019 
1 1 1   17   50    1 o   21.563   5.7447   6.7396   2.3721   5.1026   4.3315   8.7214   5.2439   19.529   7.6437   23.596   8.5779 -4.066460 11.48939 
1 1 1   17   50    2 o   22.799   6.2858   8.3445   2.8786   7.5694   4.9859   9.4034   6.8106   22.304   8.3261   23.294   9.4193 -0.9894867 12.57166 
1 1 1   17   50    3 o   14.971   4.9155  -0.3191   2.3839  -0.5683   3.9967   0.0492   5.9075   13.749   6.3173   16.192   7.5326 -2.443145 9.830950 
1 1 1   17   50    4 o   24.388   5.9830   9.2035   2.4819   6.3744   4.3162   13.031   5.8399   20.901   7.7578   27.874   9.1105 -6.973827 11.96597 
1 1 1   17   50    5 o   11.979   5.8345  -4.7032   4.4943  -4.7032   4.4943  ?   ?    11.979   5.8345  ?   ?       ?      ? 
1 1 1   17   50    6 o   11.136   5.4738  -5.4774   4.1963  -5.4774   4.1963  ?   ?    11.136   5.4738  ?   ?       ?      ? 
1 1 1   17   50    7 o   39.052   6.1516   19.347   4.8046   19.347   4.8046  ?   ?    39.052   6.1516  ?   ?       ?      ? 
1 1 1   17   50    8 o   12.700   4.3260  -4.4602   2.3645  -1.0875   3.8154  -9.9563   6.2177   12.990   6.0471   12.411   6.1880 0.5795689 8.652055 
1 1 1   17   50    9 o   13.243   4.4794  -1.0373   1.8404  -1.4500   2.6388  -0.0860   6.0826   10.616   4.9717   15.870   7.4528 -5.253732 8.958859 
1 1 1   17   50   10 o   12.927   4.2449  -1.3188   1.8564  -4.1103   3.3853   2.0705   4.1103   10.308   5.0283   15.547   6.8406 -5.238897 8.489828 
1 1 1   17   50   11 o   12.677   6.0797  -2.5283   4.4206  -2.5283   4.4206  ?   ?    12.677   6.0797  ?   ?       ?      ? 
1 1 1   17   50   12 o   19.226   5.1514   4.6449   2.0214   4.6449   2.0214  ?   ?    19.226   5.1514  ?   ?       ?      ? 
1 1 1   17   50   13 o   11.514   5.5793  -3.4314   4.0059  -3.4314   4.0059  ?   ?    11.514   5.5793  ?   ?       ?      ? 
1 1 1   17   51    0 o   14.800   4.7825   0.0271   2.2831   2.6726   4.6049  -2.5743   4.5281   16.620   7.2771   12.979   6.2074 3.640976 9.564971 
1 1 1   17   51    1 o   15.788   4.8428   1.2922   2.1058   5.3883   4.4820  -2.3378   3.9721   19.252   7.7003   12.324   5.8749 6.927116 9.685569 
1 1 1   17   51    2 o   13.116   4.5275  -4.4723   2.5852  -6.7738   4.5988  -1.5176   5.9044   11.239   5.5548   14.994   7.1510 -3.755116 9.054997 
1 1 1   17   51    3 o   19.204   5.6862   5.2397   2.5646   4.4790   4.6510   6.1747   5.7170   18.387   7.6506   20.020   8.4144 -1.632900 11.37248 
1 1 1   17   51    4 o   13.755   6.4535  -1.3302   4.5220  -1.3302   4.5220  ?   ?    13.755   6.4535  ?   ?       ?      ? 
1 1 1   17   51    5 o   26.493   6.8015   9.5324   3.6219   9.5324   3.6219  ?   ?    26.493   6.8015  ?   ?       ?      ? 
1 1 1   17   51    6 o   10.813   5.2059  -3.1181   3.3208  -3.1181   3.3208  ?   ?    10.813   5.2059  ?   ?       ?      ? 
1 1 1   17   51    7 o   11.787   5.4085  -0.5929   2.9184  -0.5929   2.9184  ?   ?    11.787   5.4085  ?   ?       ?      ? 
1 1 1   17   51    8 f   16.693   4.9026   1.3923   2.3468   6.8905   4.1595  -5.7262   5.3852   20.898   7.6354   12.489   6.1515 8.409230 9.805114 
1 1 1   17   51    9 o   14.842   4.8942   0.2039   2.3416  -2.0767   3.9414   3.5420   5.7692   12.269   5.8494   17.415   7.8485 -5.145629 9.788445 
1 1 1   17   51   10 o   18.638   7.0993   5.1057   3.6741   5.1057   3.6741  ?   ?    18.638   7.0993  ?   ?       ?      ? 
1 1 1   17   51   11 o   13.992   6.5152   0.0369   4.4329   0.0369   4.4329  ?   ?    13.992   6.5152  ?   ?       ?      ? 
1 1 1   17   52    0 o   20.592   5.8466   6.7548   2.6004   6.1379   5.1087   7.3943   5.2961   19.969   8.1261   21.215   8.4081 -1.245327 11.69313 
1 1 1   17   52    1 o   15.032   4.6381   1.3176   1.5575   5.8921   4.8476  -0.8479   2.2948   19.678   7.9510   10.385   4.7781 9.292437 9.276217 
1 1 1   17   52    2 o   16.504   5.0253   2.3190   2.2609   5.3053   4.3807  -0.8663   4.6725   19.006   7.6083   14.001   6.5674 5.004333 10.05068 
1 1 1   17   52    3 o   20.476   5.2068   6.0539   2.2007   2.0398   4.7493   9.5201   4.1011   15.960   7.1600   24.992   7.5616 -9.032043 10.41362 
1 1 1   17   52    4 o   24.267   7.2731   8.7798   3.8062   8.7798   3.8062  ?   ?    24.267   7.2731  ?   ?       ?      ? 
1 1 1   17   52    5 o   18.497   7.1919   4.9674   3.8216   4.9674   3.8216  ?   ?    18.497   7.1919  ?   ?       ?      ? 
1 1 1   17   52    6 o   19.866   7.6986   6.2484   4.3715   6.2484   4.3715  ?   ?    19.866   7.6986  ?   ?       ?      ? 
1 1 1   17   52    7 o   11.686   5.7014  -4.3254   4.3561  -4.3254   4.3561  ?   ?    11.686   5.7014  ?   ?       ?      ? 
1 1 1   17   52    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   52    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   53    0 o   15.963   5.3058   0.8898   2.9084  -1.2257   4.9766   3.8646   6.9980   13.979   6.6236   17.946   8.2907 -3.967158 10.61165 
1 1 1   17   53    1 o   14.764   4.7405   1.1755   1.9606   3.2901   5.2470  -0.0860   3.1304   17.033   7.5866   12.494   5.6864 4.538920 9.481085 
1 1 1   17   53    2 o   17.679   5.2142   4.2552   2.0675   5.9750   5.1947   3.1181   3.4345   19.251   8.0524   16.106   6.6264 3.145411 10.42834 
1 1 1   17   53    3 o   17.499   6.5401   4.1963   3.0781   4.1963   3.0781  ?   ?    17.499   6.5401  ?   ?       ?      ? 
1 1 1   17   53    4 o   17.363   6.9691   4.1871   3.6895   4.1871   3.6895  ?   ?    17.363   6.9691  ?   ?       ?      ? 
1 1 1   17   53    5 o   12.722   6.1514  -2.9583   4.7800  -2.9583   4.7800  ?   ?    12.722   6.1514  ?   ?       ?      ? 
1 1 1   17   53    6 o   11.061   5.4462  -4.8445   4.1841  -4.8445   4.1841  ?   ?    11.061   5.4462  ?   ?       ?      ? 
1 1 1   17   54    0 o   16.077   7.7744   0.0000   0.0000  ?   ?    0.5868   7.6431  ?   ?    16.077   7.7744      ?      ? 
1 1 1   17   54    1 o   16.796   7.4120   0.0000   0.0000  ?   ?    3.8492   4.8660  ?   ?    16.796   7.4120      ?      ? 
1 1 1   18    0    0 o   22.347   3.0865   5.1364   1.3517   5.1364   1.3517   5.1364   1.3517   22.347   3.0865   22.347   3.0865 0.000000 0.000000 
1 1 1   18    0    1 o   26.967   2.2517   7.4250   1.1981   7.4250   1.1981   7.4250   1.1981   26.967   2.2517   26.967   2.2517 0.000000 0.000000 
1 1 1   18    0    2 o  137.787   2.1638  190.037   5.9597  190.037   5.9597  190.037   5.9597  137.787   2.1638  137.787   2.1638 0.000000 0.000000 
1 1 1   18    0    3 o   29.900   2.2921   9.0993   1.3548   9.0993   1.3548   9.0993   1.3548   29.900   2.2921   29.900   2.2921 0.000000 0.000000 
1 1 1   18    0    4 o   54.455   1.6818   29.743   1.8278   29.743   1.8278   29.743   1.8278   54.455   1.6818   54.455   1.6818 0.000000 0.000000 
1 1 1   18    0    5 o  140.946   2.4067  198.896   6.7799  198.896   6.7799  198.896   6.7799  140.946   2.4067  140.946   2.4067 0.000000 0.000000 
1 1 1   18    0    6 o   48.443   1.8224   23.571   1.7603   23.571   1.7603   23.571   1.7603   48.443   1.8224   48.443   1.8224 0.000000 0.000000 
1 1 1   18    0    7 o   62.000   1.6799   38.532   2.0797   38.532   2.0797   38.532   2.0797   62.000   1.6799   62.000   1.6799 0.000000 0.000000 
1 1 1   18    0    8 o  286.373   4.0369  821.495   23.111  821.495   23.111  821.495   23.111  286.373   4.0369  286.373   4.0369 0.000000 0.000000 
1 1 1   18    0    9 o  423.442   5.3792  1797.66   45.539  1797.66   45.539  1797.66   45.539  423.442   5.3792  423.442   5.3792 0.000000 0.000000 
1 1 1   18    0   10 o  252.579   3.4842  638.911   17.593  638.911   17.593  638.911   17.593  252.579   3.4842  252.579   3.4842 0.000000 0.000000 
1 1 1   18    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    0   13 o  205.452   2.7441  422.602   11.271  422.602   11.271  422.602   11.271  205.452   2.7441  205.452   2.7441 0.000000 0.000000 
1 1 1   18    0   14 o  164.217   2.6579  270.062   8.7245  270.062   8.7245  270.062   8.7245  164.217   2.6579  164.217   2.6579 0.000000 0.000000 
1 1 1   18    0   15 o  437.209   5.6559  1918.68   49.438  1918.68   49.438  1918.68   49.438  437.209   5.6559  437.209   5.6559 0.000000 0.000000 
1 1 1   18    0   16 o   90.547   2.3104   82.201   4.1779   82.201   4.1779   82.201   4.1779   90.547   2.3104   90.547   2.3104 0.000000 0.000000 
1 1 1   18    0   17 o  339.577   4.5359  1157.12   30.794  1157.12   30.794  1157.12   30.794  339.577   4.5359  339.577   4.5359 0.000000 0.000000 
1 1 1   18    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    0   19 o   49.254   2.1355   24.422   2.0951   24.422   2.0951   24.422   2.0951   49.254   2.1355   49.254   2.1355 0.000000 0.000000 
1 1 1   18    0   20 o   91.974   1.9090   84.787   3.5082   84.787   3.5082   84.787   3.5082   91.974   1.9090   91.974   1.9090 0.000000 0.000000 
1 1 1   18    0   21 o   5.0216   3.5810  -1.7265   1.4469  -1.7265   1.4469  -1.7265   1.4469   5.0216   3.5810   5.0216   3.5810 0.000000 0.000000 
1 1 1   18    0   22 o   56.812   1.9762   32.443   2.2395   32.443   2.2395   32.443   2.2395   56.812   1.9762   56.812   1.9762 0.000000 0.000000 
1 1 1   18    0   23 o   13.147   6.1984   2.5805   1.8248   2.5805   1.8248   2.5805   1.8248   13.147   6.1984   13.147   6.1984 0.000000 0.000000 
1 1 1   18    0   24 o   9.2897   5.5973   0.9462   1.8463   0.9462   1.8463   0.9462   1.8463   9.2897   5.5973   9.2897   5.5973 0.000000 0.000000 
1 1 1   18    0   25 o  107.576   2.2181  116.214   4.7677  116.214   4.7677  116.214   4.7677  107.576   2.2181  107.576   2.2181 0.000000 0.000000 
1 1 1   18    0   26 o   6.7224   4.4945  -0.3963   1.6036  -0.3963   1.6036  -0.3963   1.6036   6.7224   4.4945   6.7224   4.4945 0.000000 0.000000 
1 1 1   18    0   27 o   16.266   6.5684   3.7755   2.0767   3.7755   2.0767   3.7755   2.0767   16.266   6.5684   16.266   6.5684 0.000000 0.000000 
1 1 1   18    0   28 o   26.008   4.4452   7.3759   2.1289   7.3759   2.1289   7.3759   2.1289   26.008   4.4452   26.008   4.4452 0.000000 0.000000 
1 1 1   18    0   29 o   60.145   2.3033   36.572   2.7617   36.572   2.7617   36.572   2.7617   60.145   2.3033   60.145   2.3033 0.000000 0.000000 
1 1 1   18    0   30 o   10.721   5.9154   1.7265   1.8155   1.7265   1.8155   1.7265   1.8155   10.721   5.9154   10.721   5.9154 0.000000 0.000000 
1 1 1   18    0   31 o   79.744   2.5327   64.460   4.0305   64.460   4.0305   64.460   4.0305   79.744   2.5327   79.744   2.5327 0.000000 0.000000 
1 1 1   18    0   32 o   47.896   2.2231   23.307   2.1197   23.307   2.1197   23.307   2.1197   47.896   2.2231   47.896   2.2231 0.000000 0.000000 
1 1 1   18    0   33 o   10.785   5.6601   1.8432   1.5944   1.8432   1.5944   1.8432   1.5944   10.785   5.6601   10.785   5.6601 0.000000 0.000000 
1 1 1   18    0   34 o   29.458   3.6478   9.3389   2.0951   9.3389   2.0951   9.3389   2.0951   29.458   3.6478   29.458   3.6478 0.000000 0.000000 
1 1 1   18    0   35 o   43.040   2.4032   19.013   2.0552   19.013   2.0552   19.013   2.0552   43.040   2.4032   43.040   2.4032 0.000000 0.000000 
1 1 1   18    0   36 o   5.7799   4.1370  -2.1873   1.9814  -2.1873   1.9814  -2.1873   1.9814   5.7799   4.1370   5.7799   4.1370 0.000000 0.000000 
1 1 1   18    0   37 o   20.348   6.6807   5.8399   2.4023   5.8399   2.4023   5.8399   2.4023   20.348   6.6807   20.348   6.6807 0.000000 0.000000 
1 1 1   18    0   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1    0 o  417.934   3.7042  1750.89   21.890  1799.03   44.283  1703.82   43.288  423.617   5.2268  412.250   5.2501 11.36618 7.408311 
1 1 1   18    1    1 o  149.816   1.6311  224.727   3.4521  236.012   6.8905  213.396   6.9181  153.590   2.2431  146.042   2.3686 7.548264 3.262169 
1 1 1   18    1    2 o  252.923   2.3802  638.640   8.4378  663.407   18.500  617.871   15.514  257.399   3.5936  248.447   3.1221 8.951172 4.760384 
1 1 1   18    1    3 f  143.595   1.6615  206.322   3.3738  202.988   6.7338  209.670   6.7615  142.432   2.3639  144.758   2.3354 -2.326202 3.322981 
1 1 1   18    1    4 o  236.561   2.3883  560.367   7.9877  542.082   15.888  578.854   16.063  232.676   3.4143  240.445   3.3404 -7.768890 4.776534 
1 1 1   18    1    5 o  189.655   1.9648  359.890   5.2674  376.676   10.737  343.723   10.340  193.996   2.7672  185.315   2.7899 8.681351 3.929547 
1 1 1   18    1    6 o  259.854   2.5574  675.779   9.2751  670.685   16.921  681.959   20.527  258.809   3.2689  260.900   3.9339 -2.090881 5.114831 
1 1 1   18    1    7 o  333.946   3.2639  1117.97   15.393  1127.50   31.832  1109.05   29.808  335.297   4.7468  332.595   4.4811 2.702026 6.527812 
1 1 1   18    1    8 o   72.087   1.3634   51.153   1.3676   65.925   3.1334   39.712   2.4269   81.174   1.9301   63.001   1.9261 18.17234 2.726704 
1 1 1   18    1    9 f  210.046   2.2969  441.640   6.8198  426.995   13.323  456.996   13.971  206.483   3.2262  213.609   3.2703 -7.126251 4.593879 
1 1 1   18    1   10 o  105.136   1.4497  110.572   2.1506  111.461   4.4851  109.753   4.1318  105.539   2.1249  104.732   1.9726 0.8068237 2.899319 
1 1 1   18    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1   13 f  354.489   3.1613  1261.03   15.847  1276.78   31.654  1245.23   31.734  356.715   4.4369  352.262   4.5043 4.452606 6.322516 
1 1 1   18    1   14 o  311.677   2.8617  974.391   12.613  979.768   25.448  969.108   25.006  312.524   4.0714  310.831   4.0225 1.693176 5.723350 
1 1 1   18    1   15 o  236.068   2.4560  558.323   8.1755  565.948   17.179  551.399   15.600  237.581   3.6153  234.555   3.3254 3.025711 4.912088 
1 1 1   18    1   16 o   37.696   1.7023   14.347   0.8936   11.176   1.7510   17.652   1.8248   33.403   2.6211   41.990   2.1729 -8.587257 3.404620 
1 1 1   18    1   17 o  142.736   1.7404  204.483   3.4948  196.878   7.3236  211.424   6.6847  140.177   2.6123  145.294   2.3004 -5.117813 3.480781 
1 1 1   18    1   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1   19 o   42.778   1.7640   19.305   0.9725   29.479   2.0183   9.8427   1.8770   54.250   1.8602   31.306   2.9978 22.94367 3.528052 
1 1 1   18    1   20 o  118.320   1.4871  140.257   2.4858  150.340   5.1057  130.689   4.8445  122.465   2.0845  114.176   2.1215 8.289063 2.974252 
1 1 1   18    1   21 o   41.849   1.6675   17.629   0.9741   17.053   2.1228   18.119   1.8002   41.199   2.5762   42.499   2.1179 -1.300282 3.335067 
1 1 1   18    1   22 o   76.862   1.4430   59.215   1.5666   54.924   3.0351   63.793   3.2379   73.985   2.0512   79.738   2.0303 -5.752655 2.886098 
1 1 1   18    1   23 o   74.500   1.5057   55.746   1.5854   55.410   3.2287   56.070   3.1150   74.273   2.1735   74.728   2.0842 -0.4546356 3.011350 
1 1 1   18    1   24 o   91.607   1.4509   83.794   1.8629   77.734   3.3946   91.165   4.1288   87.984   1.9291   95.231   2.1678 -7.246445 2.901821 
1 1 1   18    1   25 f   13.241   3.3311   1.3389   0.8163   2.1811   1.2595  -0.2120   2.3194   14.444   4.1433   12.038   5.2170 2.406830 6.662126 
1 1 1   18    1   26 o   16.623   3.0533   2.8906   0.7138   2.3931   1.2564   3.5451   1.6527   15.039   4.0759   18.207   4.5474 -3.168528 6.106668 
1 1 1   18    1   27 f   63.943   1.6693   41.297   1.5073   44.578   3.0597   38.111   2.9706   66.462   2.3018   61.424   2.4181 5.038292 3.338529 
1 1 1   18    1   28 o   39.604   1.8272   15.864   1.0201   15.040   1.9261   16.792   2.1688   38.531   2.4995   40.676   2.6660 -2.145069 3.654417 
1 1 1   18    1   29 o   12.957   3.6526   0.8010   1.0549   2.0859   2.1504  -0.4362   2.0705   15.012   5.4895   10.902   4.8197 4.110234 7.305108 
1 1 1   18    1   30 o   20.607   3.3924   4.6742   0.9507   4.6664   1.6589   4.6848   2.2272   20.777   4.1390   20.438   5.3762 0.3386726 6.784893 
1 1 1   18    1   31 o   20.682   3.7992   4.8664   1.1265   4.3561   2.3194   5.3483   2.1903   19.557   5.6266   21.808   5.1065 -2.251368 7.598343 
1 1 1   18    1   32 o   26.232   3.0491   7.4750   1.1009   8.4756   2.2456   6.5126   2.1596   28.255   3.9739   24.210   4.6256 4.044575 6.098237 
1 1 1   18    1   33 o   19.569   3.5323   4.3579   0.9794   5.5542   2.1842   3.3853   1.7756   21.945   5.0740   17.193   4.9155 4.751646 7.064512 
1 1 1   18    1   34 o   40.032   1.8440   16.560   1.0437   16.810   2.0736   16.306   2.1012   40.355   2.5692   39.708   2.6459 0.6468506 3.687991 
1 1 1   18    1   35 o   29.110   2.3307   9.0338   0.9574   8.6292   1.9476   9.4249   1.8831   28.395   3.4296   29.825   3.1570 -1.430033 4.661398 
1 1 1   18    1   36 o   25.893   3.2488   7.7884   1.1584   6.6079   2.2241   9.0716   2.4177   23.468   4.8987   28.318   4.2687 -4.850708 6.497632 
1 1 1   18    1   37 o   33.928   2.1278   12.191   1.0107   14.104   2.2702   10.657   1.8217   36.207   3.1350   31.649   2.8779 4.557909 4.255697 
1 1 1   18    1   38 o   37.121   4.9860   16.681   3.7018   16.681   3.7018  ?   ?    37.121   4.9860  ?   ?       ?      ? 
1 1 1   18    2    0 o  247.574   2.3361  613.025   8.1726  588.893   15.845  638.730   16.878  242.550   3.2664  252.599   3.3408 -10.04907 4.672286 
1 1 1   18    2    1 o  250.535   2.4239  628.082   8.5841  604.953   16.785  652.290   17.569  245.818   3.4142  255.252   3.4415 -9.433960 4.847706 
1 1 1   18    2    2 o   49.717   1.1802   24.382   0.8162   18.512   1.4592   31.835   1.8524   43.019   1.6960   56.415   1.6418 -13.39576 2.360471 
1 1 1   18    2    3 o  166.124   1.8121  274.644   4.2352  247.849   7.8520  306.020   9.1945  157.380   2.4946  174.869   2.6290 -17.48987 3.624158 
1 1 1   18    2    4 o   10.940   2.8515   0.8350   0.5970   0.2580   1.1182   1.4961   1.2810   9.2113   3.7839   12.668   4.2670 -3.457061 5.703057 
1 1 1   18    2    5 o  125.501   1.6475  156.088   2.8602  170.118   6.6755  145.570   5.0043  130.380   2.5600  120.622   2.0744 9.757652 3.294932 
1 1 1   18    2    6 o  208.664   2.1750  435.147   6.4003  418.781   12.147  453.375   13.529  204.532   2.9694  212.795   3.1789 -8.263535 4.350013 
1 1 1   18    2    7 o  162.847   2.5674  265.418   8.3620  265.418   8.3620  ?   ?   162.847   2.5674  ?   ?       ?      ? 
1 1 1   18    2    8 o   15.897   2.9382   2.4730   0.7765   4.4851   1.5084   0.3379   1.6005   20.836   3.7569   10.959   4.5186 9.876678 5.876401 
1 1 1   18    2    9 o   42.392   1.3668   17.771   0.8099   22.051   1.8155   14.325   1.4623   46.945   1.9337   37.838   1.9323 9.107754 2.733657 
1 1 1   18    2   10 o  194.431   2.1069  377.545   5.7789  406.407   12.223  351.664   10.961  201.455   3.0338  187.406   2.9244 14.04932 4.213769 
1 1 1   18    2   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    2   13 o  146.509   1.7292  213.624   3.5254  203.228   6.2976  226.846   8.0087  142.498   2.2097  150.521   2.6603 -8.023727 3.458348 
1 1 1   18    2   14 o  100.555   1.3750  101.422   1.9477   95.576   4.0059  106.955   3.7908   97.724   2.0496  103.386   1.8333 -5.661888 2.749903 
1 1 1   18    2   15 o  122.477   1.6439  150.683   2.8335  138.059   5.7876  162.791   5.5511  117.425   2.4644  127.528   2.1764 -10.10251 3.287868 
1 1 1   18    2   16 o   28.588   2.3023   8.3253   0.9085   10.389   1.8155   6.2577   1.8186   32.202   2.8190   24.975   3.6409 7.226536 4.604650 
1 1 1   18    2   17 o  279.886   2.7025  786.204   10.691  760.553   20.850  813.201   21.943  275.214   3.7879  284.559   3.8557 -9.345093 5.405035 
1 1 1   18    2   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    2   19 o   86.461   1.4394   73.892   1.7384   88.741   3.9537   62.239   3.1027   94.103   2.1007   78.818   1.9683 15.28449 2.878733 
1 1 1   18    2   20 o   52.121   1.3496   27.028   0.9866   32.628   2.1565   22.306   1.8186   57.063   1.8896   47.180   1.9273 9.883640 2.699119 
1 1 1   18    2   21 o   39.833   1.4452   15.835   0.8011   11.824   1.4746   20.607   1.7541   34.330   2.1476   45.335   1.9346 -11.00466 2.890496 
1 1 1   18    2   22 o   23.213   2.9408   5.5564   0.9438   5.1456   1.8770   5.9720   1.8985   22.140   4.3952   24.287   3.9084 -2.147394 5.881619 
1 1 1   18    2   23 o   59.567   1.3995   35.601   1.1780   35.113   2.2917   36.117   2.4238   59.151   1.9372   59.982   2.0204 -0.8308640 2.799059 
1 1 1   18    2   24 o   27.251   2.2099   7.8688   0.7881   5.6279   1.7818   9.6461   1.4131   23.535   3.7854   30.968   2.2816 -7.432999 4.419795 
1 1 1   18    2   25 o   61.432   1.4550   37.874   1.2622   40.876   2.6266   35.098   2.4299   63.771   2.0594   59.093   2.0561 4.678680 2.910039 
1 1 1   18    2   26 o   23.005   2.6151   6.1498   0.7521   9.9133   1.4653   2.1811   1.5452   31.362   2.3362   14.647   4.6794 16.71518 5.230184 
1 1 1   18    2   27 o   34.989   2.0167   12.445   0.9887   12.015   2.1166   12.823   1.8555   34.379   3.0783   35.598   2.6061 -1.219181 4.033372 
1 1 1   18    2   28 o   45.969   1.7938   21.624   1.1499   24.926   2.2487   18.168   2.3531   49.659   2.2642   42.280   2.7828 7.378529 3.587545 
1 1 1   18    2   29 o   33.596   2.4324   12.009   1.0936   7.7384   2.1965   16.245   2.1780   27.263   4.0284   39.930   2.7273 -12.66730 4.864788 
1 1 1   18    2   30 o   32.218   2.5530   10.960   1.1292   8.8689   2.3931   12.829   2.1381   29.081   4.1145   35.355   3.0237 -6.274162 5.106075 
1 1 1   18    2   31 o   47.692   1.7655   23.277   1.1863   25.003   2.3378   21.498   2.4084   49.544   2.3593   45.840   2.6270 3.704197 3.530955 
1 1 1   18    2   32 o   22.533   3.2759   5.9365   1.0583   2.5129   2.1995   9.1115   2.0398   15.564   5.5655   29.501   3.4572 -13.93703 6.551871 
1 1 1   18    2   33 f   42.854   1.9392   18.818   1.1631   23.184   2.5774   15.228   2.1197   47.352   2.7215   38.357   2.7631 8.995308 3.878357 
1 1 1   18    2   34 o   27.536   2.6124   8.1262   1.0001   7.6677   2.1780   8.5156   1.8493   26.619   4.0912   28.453   3.2498 -1.834515 5.224824 
1 1 1   18    2   35 o   82.118   1.5138   69.389   1.7508   71.651   3.3731   66.948   3.6403   83.635   2.0165   80.601   2.2582 3.034492 3.027544 
1 1 1   18    2   36 o   15.336   3.5333   2.7449   0.9471   3.7970   1.7203   1.4561   2.1074   17.759   4.7497   12.914   5.2324 4.844422 7.066618 
1 1 1   18    2   37 o   36.803   2.1006   14.635   1.0684   12.534   2.2702   16.503   2.0183   33.965   3.3420   39.641   2.5457 -5.676338 4.201137 
1 1 1   18    2   38 o   46.208   3.9390   24.170   3.6403   24.170   3.6403  ?   ?    46.208   3.9390  ?   ?       ?      ? 
1 1 1   18    3    0 o   93.066   1.3954   86.358   1.8221   90.562   3.9844   82.815   3.3577   95.144   2.0939   90.988   1.8451 4.156479 2.790838 
1 1 1   18    3    1 o  139.979   1.6425  194.992   3.2353  217.230   7.0134  175.949   6.0058  147.346   2.3799  132.612   2.2644 14.73395 3.285043 
1 1 1   18    3    2 o   73.588   1.1110   54.037   1.1501   45.889   2.1811   63.126   2.4330   67.733   1.6101   79.442   1.5313 -11.70982 2.222007 
1 1 1   18    3    3 o  168.780   1.8027  284.252   4.2788  272.145   7.9688  298.291   9.2406  164.916   2.4160  172.644   2.6762 -7.727905 3.605427 
1 1 1   18    3    4 o  173.586   1.8712  300.771   4.5812  321.669   9.7075  282.095   8.6753  179.277   2.7074  167.894   2.5836 11.38344 3.742306 
1 1 1   18    3    5 o  308.241   2.8879  951.026   12.567  924.677   24.124  979.675   26.232  303.806   3.9704  312.677   4.1947 -8.871063 5.775757 
1 1 1   18    3    6 o  164.512   1.8054  270.576   4.1964  285.404   8.6784  256.693   8.1254  168.871   2.5695  160.153   2.5368 8.717422 3.610780 
1 1 1   18    3    7 o  188.857   2.0583  356.819   5.4935  338.460   10.706  376.169   11.283  183.871   2.9113  193.844   2.9104 -9.972427 4.116564 
1 1 1   18    3    8 o   44.743   1.4590   19.754   0.8961   13.234   1.5852   28.232   2.0613   36.367   2.1794   53.120   1.9403 -16.75279 2.917933 
1 1 1   18    3    9 o  135.738   1.6228  183.673   3.0901  174.950   5.6801  194.080   6.7768  132.224   2.1479  139.252   2.4333 -7.027924 3.245689 
1 1 1   18    3   10 o  231.848   2.3537  537.119   7.6932  567.859   16.349  509.798   14.531  238.086   3.4335  225.611   3.2203 12.47560 4.707308 
1 1 1   18    3   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    3   13 o  161.847   1.8398  261.446   4.1955  245.987   7.8797  279.051   8.9733  156.753   2.5134  166.942   2.6876 -10.18948 3.679695 
1 1 1   18    3   14 f   72.600   1.2135   52.741   1.2446   49.087   2.4484   56.519   2.5313   70.042   1.7478   75.159   1.6840 -5.116501 2.427057 
1 1 1   18    3   15 o  213.720   2.2264  457.992   6.7036  451.820   14.051  463.623   12.819  212.320   3.3090  215.121   2.9796 -2.801376 4.452799 
1 1 1   18    3   16 o   88.611   1.4029   78.508   1.7310   79.442   3.8676   77.752   3.1334   89.078   2.1709   88.143   1.7775 0.9355316 2.805763 
1 1 1   18    3   17 o  107.219   1.5170  113.278   2.2620   97.453   3.9690  134.246   5.2593   98.660   2.0115  115.778   2.2713 -17.11758 3.033919 
1 1 1   18    3   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    3   19 o  110.193   1.7230  120.801   2.6656  138.891   5.8767  105.784   4.8783  117.674   2.4970  102.711   2.3748 14.96320 3.445980 
1 1 1   18    3   20 o  200.421   2.0437  403.186   5.7872  423.321   11.978  384.362   11.197  205.248   2.9179  195.593   2.8624 9.654755 4.087469 
1 1 1   18    3   21 o  115.124   1.5653  133.678   2.5248  143.410   4.8200  122.972   5.3023  119.581   2.0154  110.667   2.3956 8.914200 3.130577 
1 1 1   18    3   22 o   69.360   1.4397   48.092   1.4061   51.751   3.0259   44.916   2.6266   71.807   2.1070   66.913   1.9627 4.893814 2.879483 
1 1 1   18    3   23 o   10.738   2.8100   0.6456   0.6036  -0.2826   1.0967   1.7818   1.3425   8.0418   3.5360   13.435   4.3681 -5.392989 5.619908 
1 1 1   18    3   24 o   65.047   1.5685   42.263   1.4239   39.623   2.5590   45.576   3.2102   62.800   2.0374   67.295   2.3852 -4.494877 3.136923 
1 1 1   18    3   25 o   48.941   1.5088   24.119   1.0388   24.680   1.9784   23.498   2.1873   49.559   1.9960   48.323   2.2631 1.235462 3.017572 
1 1 1   18    3   26 o   48.359   1.4506   23.775   0.9773   19.636   1.9907   27.768   1.9200   44.150   2.2544   52.568   1.8262 -8.417847 2.901270 
1 1 1   18    3   27 o   47.392   1.5401   22.556   1.0274   24.376   2.2180   20.985   1.9139   49.152   2.2562   45.633   2.0970 3.519630 3.080283 
1 1 1   18    3   28 o  119.477   1.7125  144.540   2.8901  144.774   5.6248  144.292   5.9443  119.619   2.3511  119.335   2.4906 0.2843170 3.425054 
1 1 1   18    3   29 o   31.677   1.8526   10.097   0.8073   11.068   1.9169   9.3911   1.3947   32.913   2.9121   30.440   2.2908 2.472282 3.705199 
1 1 1   18    3   30 f   22.259   3.8185   5.5669   1.1911   5.3238   2.4023   5.8061   2.3624   21.730   5.5160   22.789   5.2820 -1.058826 7.637086 
1 1 1   18    3   31 o   55.502   1.5877   31.359   1.2431   32.225   2.4146   30.440   2.5620   56.334   2.1431   54.670   2.3432 1.663475 3.175431 
1 1 1   18    3   32 o   25.118   3.2646   6.9322   1.1125   6.8966   2.0060   6.9765   2.4975   25.492   3.9347   24.744   5.2104 0.7472248 6.529144 
1 1 1   18    3   33 o   61.827   1.8611   39.475   1.6257   38.080   3.2809   40.845   3.2225   60.692   2.7029   62.963   2.5591 -2.271431 3.722174 
1 1 1   18    3   34 o   47.812   1.9367   23.640   1.2874   24.382   2.9030   23.049   2.3132   48.309   3.0046   47.314   2.4445 0.9954681 3.873456 
1 1 1   18    3   35 o   15.181   3.6546   2.4869   0.9900   1.1489   1.8893   3.9598   2.0797   12.273   4.9617   18.088   5.3671 -5.815670 7.309191 
1 1 1   18    3   36 o   24.667   3.0114   6.9340   1.0266   6.1931   1.9722   7.7384   2.1412   23.047   4.4371   26.288   4.0725 -3.241486 6.022717 
1 1 1   18    3   37 o   19.398   3.3465   4.5788   0.9185   5.4159   1.8371   3.7417   1.8371   21.415   4.4384   17.381   5.0098 4.034142 6.693055 
1 1 1   18    3   38 o   50.188   6.1730   33.417   6.1962   33.417   6.1962  ?   ?    50.188   6.1730  ?   ?       ?      ? 
1 1 1   18    4    0 o   87.590   1.3383   75.726   1.6372   64.626   2.9184   89.911   3.7294   80.377   1.8154   94.803   1.9669 -14.42644 2.676677 
1 1 1   18    4    1 o  158.190   1.8072  245.642   3.9429  214.536   6.7676  289.060   9.4464  146.430   2.3109  169.950   2.7792 -23.51988 3.614392 
1 1 1   18    4    2 f   91.570   1.3099   83.917   1.6937   82.763   3.4836   85.008   3.2963   90.956   1.9150   92.184   1.7879 -1.228027 2.619869 
1 1 1   18    4    3 o  149.080   1.8035  222.114   3.7766  218.139   7.0379  226.717   8.1500  147.649   2.3833  150.510   2.7075 -2.861038 3.607022 
1 1 1   18    4    4 o  142.648   1.6881  202.784   3.3800  192.230   6.2239  215.329   7.3974  138.607   2.2451  146.688   2.5215 -8.080383 3.376161 
1 1 1   18    4    5 o  193.926   2.0463  376.182   5.6067  386.921   11.588  366.115   10.863  196.602   2.9470  191.250   2.8399 5.352173 4.092619 
1 1 1   18    4    6 o  337.011   3.1842  1138.88   15.171  1119.67   30.600  1157.76   30.087  334.179   4.5784  339.844   4.4266 -5.665466 6.368419 
1 1 1   18    4    7 o   41.583   1.3336   17.228   0.7810   18.788   1.6804   15.873   1.4592   43.335   1.9388   39.832   1.8317 3.502628 2.667241 
1 1 1   18    4    8 o  260.133   2.5615  676.504   9.3987  643.863   17.830  712.891   19.876  253.525   3.5164  266.741   3.7257 -13.21579 5.123061 
1 1 1   18    4    9 o  144.302   1.7353  208.483   3.5397  201.870   7.0932  215.071   7.0656  142.015   2.4974  146.590   2.4100 -4.574356 3.470566 
1 1 1   18    4   10 o  164.482   2.2487  274.855   4.9953  295.102   8.7368  247.824   11.664  171.702   2.5442  157.262   3.7086 14.43977 4.497361 
1 1 1   18    4   11 o  201.757   2.1132  407.491   6.0284  397.692   11.889  417.570   12.230  199.297   2.9826  204.217   2.9943 -4.919281 4.226326 
1 1 1   18    4   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    4   13 o   75.420   1.4388   56.838   1.5302   50.479   2.9368   63.756   3.1949   71.022   2.0676   79.819   2.0013 -8.797455 2.877522 
1 1 1   18    4   14 o  259.063   2.4955  672.870   9.1242  676.334   17.633  669.155   18.908  259.778   3.3939  258.349   3.6594 1.428650 4.990990 
1 1 1   18    4   15 o  140.979   1.6148  198.887   3.2172  202.666   6.6109  195.305   6.2669  142.280   2.3232  139.678   2.2433 2.602219 3.229535 
1 1 1   18    4   16 o   40.904   1.8142   16.759   1.0490   16.030   2.0767   17.504   2.1197   40.003   2.5956   41.804   2.5352 -1.801086 3.628321 
1 1 1   18    4   17 o  178.406   2.0107  316.640   5.0335  284.731   9.1853  355.326   11.136  168.554   2.7247  188.257   2.9577 -19.70247 4.021424 
1 1 1   18    4   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    4   19 o   73.145   1.3085   52.962   1.3392   62.933   3.0167   45.002   2.4084   79.260   1.9030   67.030   1.7965 12.22959 2.617090 
1 1 1   18    4   20 o   89.676   1.3185   79.852   1.6578   70.226   3.0106   91.650   3.6895   83.722   1.7980   95.630   1.9290 -11.90816 2.637014 
1 1 1   18    4   21 o   89.848   1.3021   81.074   1.6498   85.481   3.2348   76.487   3.3669   92.355   1.7513   87.341   1.9275 5.014275 2.604256 
1 1 1   18    4   22 o   34.988   1.8979   12.197   0.9307   10.623   1.6865   14.134   2.0767   32.501   2.5945   37.475   2.7707 -4.973904 3.795849 
1 1 1   18    4   23 o   56.567   1.3879   32.313   1.0994   35.193   2.1105   29.181   2.2948   59.233   1.7815   53.902   2.1287 5.331261 2.775787 
1 1 1   18    4   24 o   79.176   1.4111   63.009   1.5721   63.636   2.9829   62.309   3.3239   79.614   1.8734   78.737   2.1107 0.8766022 2.822184 
1 1 1   18    4   25 o   53.425   1.4886   28.495   1.1147   31.457   2.4760   26.069   2.0275   55.917   2.2140   50.933   1.9904 4.984158 2.977182 
1 1 1   18    4   26 o   13.350   2.6017   1.0370   0.6678  -1.3056   1.1674   4.1687   1.5606   6.8680   3.2365   19.832   4.0744 -12.96392 5.203411 
1 1 1   18    4   27 o   70.514   1.3553   49.552   1.3391   57.569   2.9921   43.057   2.4238   75.610   1.9787   65.417   1.8526 10.19263 2.710557 
1 1 1   18    4   28 f   34.365   2.2078   11.992   1.0574   12.755   2.3869   11.385   1.8985   35.279   3.3829   33.451   2.8377 1.828461 4.415541 
1 1 1   18    4   29 o   14.629   3.3481   2.1494   0.8338   1.1059   1.8739   2.9860   1.5022   12.693   5.0107   16.565   4.4420 -3.872060 6.696100 
1 1 1   18    4   30 o   13.281   3.8396   0.8585   1.1665   1.5974   2.1228  -0.0430   2.5897   13.978   5.3755   12.584   5.4839 1.393960 7.679132 
1 1 1   18    4   31 o   34.726   2.3090   12.429   1.1284   13.876   2.4453   11.188   2.0951   36.565   3.3438   32.888   3.1852 3.676308 4.618069 
1 1 1   18    4   32 o   18.814   3.4909   3.9971   1.0688   6.3928   2.0244   1.3179   2.2641   24.081   4.3639   13.546   5.4501 10.53531 6.981888 
1 1 1   18    4   33 o   18.994   3.9538   4.2293   1.1289   3.5697   2.0859   5.0074   2.4607   17.526   5.4110   20.463   5.7663 -2.936771 7.907523 
1 1 1   18    4   34 o   32.655   2.3096   11.224   1.0608   11.446   2.2671   11.028   1.9937   32.862   3.4494   32.447   3.0723 0.4152184 4.619238 
1 1 1   18    4   35 o   74.815   1.6434   57.532   1.7307   63.117   3.7386   52.719   3.2225   78.108   2.3932   71.521   2.2529 6.587524 3.286777 
1 1 1   18    4   36 o   38.490   2.2154   15.799   1.1996   14.752   2.2303   17.019   2.5958   37.224   2.9957   39.757   3.2646 -2.532543 4.430835 
1 1 1   18    4   37 o   13.600   3.4167   1.8382   0.8892   3.6065   1.9415   0.3441   1.6404   16.955   5.2175   10.245   4.4130 6.710823 6.833467 
1 1 1   18    4   38 o   32.755   5.0832   13.133   3.3300   13.133   3.3300  ?   ?    32.755   5.0832  ?   ?       ?      ? 
1 1 1   18    5    0 o  198.892   1.9594  386.318   5.3735  321.285   9.1730  478.292   12.973  179.184   2.5597  218.600   2.9673 -39.41606 3.918765 
1 1 1   18    5    1 o   45.021   1.2526   20.496   0.7823   25.639   1.5944   15.541   1.5360   50.628   1.5746   39.414   1.9485 11.21376 2.505203 
1 1 1   18    5    2 o  116.375   1.8280  135.481   4.2547  135.481   4.2547  ?   ?   116.375   1.8280  ?   ?       ?      ? 
1 1 1   18    5    3 o  263.755   2.5460  696.865   9.4897  705.957   18.662  687.458   19.308  265.515   3.5144  261.995   3.6847 3.519958 5.091943 
1 1 1   18    5    4 o  266.580   2.5419  711.730   9.5817  714.405   19.010  709.011   19.320  267.089   3.5587  266.070   3.6306 1.018219 5.083809 
1 1 1   18    5    5 o  246.024   2.4936  605.045   8.6298  587.670   16.149  624.986   18.533  242.257   3.3331  249.791   3.7098 -7.533218 4.987205 
1 1 1   18    5    6 o  214.863   2.2368  461.550   6.7784  478.479   14.300  446.294   12.887  218.593   3.2709  211.132   3.0519 7.461395 4.473606 
1 1 1   18    5    7 o  255.976   2.4487  649.683   8.7652  737.577   19.784  579.763   15.738  271.341   3.6455  240.610   3.2704 30.73177 4.897496 
1 1 1   18    5    8 o   64.612   1.0879   41.635   0.9914   45.521   2.1012   38.163   1.8770   67.457   1.5575   61.766   1.5194 5.691097 2.175853 
1 1 1   18    5    9 o  138.948   1.6862  192.807   3.2920  199.566   7.1209  186.996   6.1225  141.201   2.5216  136.695   2.2395 4.505646 3.372457 
1 1 1   18    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    5   11 o  110.049   1.9194  119.856   2.9566  142.141   6.6447  101.990   5.3268  119.158   2.7882  100.941   2.6386 18.21704 3.838788 
1 1 1   18    5   12 o  146.324   1.6374  213.990   3.3837  203.419   6.5065  225.445   7.0502  142.566   2.2819  150.083   2.3488 -7.516525 3.274747 
1 1 1   18    5   13 o   70.390   1.4141   49.603   1.4069   48.301   2.8385   50.882   2.7894   69.473   2.0429   71.307   1.9559 -1.833885 2.828257 
1 1 1   18    5   14 o  105.072   1.4029  110.191   2.0795  100.513   3.9537  120.929   4.3868  100.218   1.9725  109.925   1.9954 -9.707176 2.805762 
1 1 1   18    5   15 o  281.082   2.5912  790.536   10.266  831.083   21.839  754.569   19.372  287.838   3.7936  274.325   3.5308 13.51306 5.182497 
1 1 1   18    5   16 o   93.294   1.4204   86.418   1.8463   94.289   4.2025   80.250   3.2932   97.044   2.1653   89.543   1.8389 7.500587 2.840739 
1 1 1   18    5   17 o  122.001   1.5611  148.789   2.6793  153.624   5.7508  144.571   5.0166  123.844   2.3218  120.158   2.0875 3.685661 3.122224 
1 1 1   18    5   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    5   19 o   18.342   2.7542   3.1591   0.8999  -0.9062   1.7725   7.3513   1.8278   9.6477   4.3491   27.036   3.3804 -17.38831 5.508311 
1 1 1   18    5   20 o  106.471   1.3735  113.509   2.0643  124.533   4.2731  103.207   3.9936  111.470   1.9167  101.472   1.9678 9.998405 2.747036 
1 1 1   18    5   21 o   44.880   1.5094   20.082   0.9387   26.938   2.0797   14.441   1.7111   51.827   2.0064   37.932   2.2555 13.89458 3.018757 
1 1 1   18    5   22 o   59.833   1.4535   36.088   1.2219   40.572   2.4330   31.565   2.4545   63.597   1.9128   56.068   2.1889 7.528786 2.906912 
1 1 1   18    5   23 o   58.774   1.2918   33.903   1.0527   27.046   1.8278   43.214   2.4822   51.927   1.7600   65.622   1.8913 -13.69533 2.583514 
1 1 1   18    5   24 o   68.813   1.5320   47.514   1.4804   46.313   2.7494   48.915   3.2072   67.896   2.0248   69.730   2.2997 -1.834183 3.064035 
1 1 1   18    5   25 o   42.570   1.8563   18.389   1.1048   22.002   2.2487   14.899   2.1719   46.734   2.4058   38.405   2.8276 8.329502 3.712624 
1 1 1   18    5   26 o   47.799   1.5209   23.029   1.0176   23.326   1.8893   22.684   2.2057   48.160   1.9615   47.438   2.3248 0.7217865 3.041740 
1 1 1   18    5   27 o  101.507   1.5417  103.795   2.1994  106.005   4.7309  101.874   4.1103  102.463   2.3086  100.551   2.0439 1.912315 3.083350 
1 1 1   18    5   28 o   26.153   2.9307   7.2302   1.0486   8.0517   2.0552   6.3744   2.1412   27.962   3.6750   24.344   4.5663 3.617805 5.861449 
1 1 1   18    5   29 o   46.395   1.7663   21.900   1.1363   21.734   2.5559   22.032   2.0459   46.150   2.7691   46.640   2.1933 -0.4899902 3.532534 
1 1 1   18    5   30 o   75.740   1.3891   57.987   1.4832   57.274   2.8262   58.773   3.1212   75.288   1.8769   76.192   2.0482 -0.9039917 2.778137 
1 1 1   18    5   31 o   26.937   2.2968   7.5761   0.8640   6.5618   1.7818   8.5309   1.6773   25.080   3.5521   28.793   2.9127 -3.712540 4.593634 
1 1 1   18    5   32 o   79.719   1.6570   64.888   1.8654   62.119   3.5850   67.891   3.8891   77.982   2.2986   81.457   2.3872 -3.475357 3.314000 
1 1 1   18    5   33 o   97.516   1.5507   97.258   2.1368  103.364   4.3438   91.346   4.2056  100.561   2.1598   94.471   2.2258 6.090004 3.101458 
1 1 1   18    5   34 o   23.754   2.8966   6.1339   0.9331   6.8721   2.1535   5.5695   1.6466   24.659   4.5364   22.850   3.6030 1.808647 5.793185 
1 1 1   18    5   35 o   17.467   3.7113   3.6711   0.9936   3.3853   2.1350   3.9199   1.8586   16.790   5.5086   18.144   4.9749 -1.354046 7.422607 
1 1 1   18    5   36 o   26.002   3.3318   7.8149   1.1776   5.1640   2.1012   11.194   2.6788   20.517   5.1294   31.488   4.2537 -10.97111 6.663655 
1 1 1   18    5   37 o   33.140   2.1451   12.349   0.9194   15.775   1.6865   8.2422   2.0214   39.007   2.1618   27.274   3.7057 11.73295 4.290182 
1 1 1   18    5   38 o   34.861   4.8290   14.647   3.3669   14.647   3.3669  ?   ?    34.861   4.8290  ?   ?       ?      ? 
1 1 1   18    6    0 o   42.249   1.3913   17.633   0.8215   15.136   1.4684   20.804   1.8647   38.897   1.8876   45.601   2.0446 -6.703495 2.782665 
1 1 1   18    6    1 o  280.338   2.7310  783.312   10.772  719.523   19.989  857.855   23.359  268.037   3.7289  292.639   3.9912 -24.60172 5.462044 
1 1 1   18    6    2 f   75.701   1.2749   57.360   1.3499   56.949   2.9460   57.707   2.4914   75.448   1.9524   75.954   1.6401 -0.5057068 2.549806 
1 1 1   18    6    3 o  130.048   1.5723  169.011   2.8874  176.038   6.0211  162.536   5.5480  132.640   2.2697  127.455   2.1765 5.184952 3.144611 
1 1 1   18    6    4 o   84.589   1.2754   70.396   1.5026   56.245   2.6604   88.762   3.4529   74.983   1.7740   94.195   1.8329 -19.21221 2.550752 
1 1 1   18    6    5 o   97.579   1.4041   95.366   1.9346   89.561   3.8799  101.139   3.8584   94.612   2.0504  100.545   1.9188 -5.933090 2.808186 
1 1 1   18    6    6 o  291.220   2.7483  850.170   11.311  818.592   22.714  881.491   22.530  285.818   3.9736  296.622   3.7978 -10.80392 5.496576 
1 1 1   18    6    7 o  115.706   1.4308  134.040   2.3391  129.399   4.7247  138.590   4.6326  113.720   2.0774  117.693   1.9681 -3.973145 2.861594 
1 1 1   18    6    8 o  151.045   1.7394  228.104   3.7078  251.775   7.6892  206.060   7.1608  158.607   2.4240  143.483   2.4954 15.12329 3.478864 
1 1 1   18    6    9 o  374.153   3.3269  1404.75   17.593  1396.20   35.841  1413.00   34.554  373.008   4.8043  375.298   4.6035 -2.290924 6.653863 
1 1 1   18    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    6   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    6   12 o  114.906   1.4740  131.895   2.3912  143.100   4.9920  121.593   4.5896  119.581   2.0873  110.230   2.0818 9.351669 2.948000 
1 1 1   18    6   13 o  167.771   1.7488  281.624   4.1266  284.531   8.8136  279.063   7.7599  168.574   2.6141  166.969   2.3237 1.605637 3.497652 
1 1 1   18    6   14 o  282.232   2.6819  797.570   10.660  821.784   22.702  776.134   20.097  286.227   3.9657  278.237   3.6115 7.990509 5.363771 
1 1 1   18    6   15 o   99.895   1.3721   99.825   1.9344  101.188   4.0335   98.568   3.7171  100.548   2.0058   99.243   1.8727 1.304741 2.744145 
1 1 1   18    6   16 o   97.631   1.3068   94.092   1.7818  113.114   4.0581   79.202   3.1764  106.304   1.9087   88.958   1.7854 17.34568 2.613577 
1 1 1   18    6   17 o  168.537   1.8224  284.435   4.3407  299.738   8.9211  269.933   8.4541  172.949   2.5791  164.126   2.5755 8.823196 3.644869 
1 1 1   18    6   18 o  113.494   2.2245  129.349   3.5704  128.711   7.1147  129.992   7.1670  113.214   3.1422  113.775   3.1496 -0.5608749 4.448983 
1 1 1   18    6   19 o   70.269   1.2380   49.255   1.2245   45.843   2.2825   53.204   2.6419   67.659   1.6868   72.880   1.8125 -5.221275 2.475967 
1 1 1   18    6   20 o   68.199   1.4034   45.436   1.3223   34.747   2.2764   60.251   3.1549   58.878   1.9331   77.520   2.0349 -18.64284 2.806748 
1 1 1   18    6   21 o   80.780   1.3634   65.439   1.5532   65.277   3.2440   65.587   2.9798   80.675   2.0106   80.886   1.8420 -0.2106323 2.726775 
1 1 1   18    6   22 o   10.047   2.9977   0.0577   0.7387  -0.3871   1.5299   0.4731   1.4285   9.4927   4.1751   10.602   4.3028 -1.109076 5.995423 
1 1 1   18    6   23 o   91.392   1.4338   83.784   1.8312   82.910   3.3515   84.836   4.0366   90.900   1.8435   91.884   2.1966 -0.9843063 2.867669 
1 1 1   18    6   24 o   50.887   1.6751   26.037   1.2028   23.427   2.3255   28.834   2.4914   48.242   2.4103   53.532   2.3270 -5.290077 3.350278 
1 1 1   18    6   25 o   18.050   3.3204   3.5044   0.8781   4.4175   1.6159   2.4177   1.9231   20.453   4.0948   15.647   5.2280 4.805429 6.640795 
1 1 1   18    6   26 o   61.855   1.4710   38.505   1.2829   43.134   2.6450   34.145   2.4914   65.476   2.0198   58.234   2.1391 7.241951 2.942026 
1 1 1   18    6   27 o   34.340   2.1819   12.403   1.0083   8.7951   2.1197   15.676   1.9231   29.304   3.6167   39.377   2.4419 -10.07277 4.363872 
1 1 1   18    6   28 o   25.043   2.7702   6.4456   0.9751   5.7262   1.7971   7.2991   2.1320   23.547   3.8161   26.539   4.0166 -2.992508 5.540390 
1 1 1   18    6   29 o   21.585   3.1238   4.9545   0.9400   3.0966   1.7050   7.2376   2.0951   16.830   4.8183   26.340   3.9770 -9.509771 6.247583 
1 1 1   18    6   30 o   13.385   3.3743   1.4090   0.8847   2.8969   1.7818  -0.0584   1.7572   16.303   4.9944   10.466   4.5386 5.836794 6.748560 
1 1 1   18    6   31 o   30.354   2.1971   9.5219   0.9431   9.4802   1.8954   9.5631   1.8770   30.280   3.1298   30.427   3.0844 -0.1465492 4.394225 
1 1 1   18    6   32 o   27.196   2.2656   7.6658   0.8636   8.3190   1.9108   7.1270   1.5759   28.180   3.3903   26.211   3.0063 1.969349 4.531188 
1 1 1   18    6   33 o   12.342   3.5090   0.9996   0.9489   0.2918   1.7910   1.7971   2.0183   10.861   4.6427   13.823   5.2628 -2.961817 7.017988 
1 1 1   18    6   34 o   9.4448   3.1850  -1.5918   0.9318  -2.1688   1.4008  -0.4454   2.7832   6.7824   3.2905   12.107   5.4542 -5.324862 6.369923 
1 1 1   18    6   35 o   55.217   1.6455   31.502   1.2849   32.041   2.5774   30.966   2.5620   55.699   2.3137   54.736   2.3404 0.9626579 3.290974 
1 1 1   18    6   36 o   52.249   2.1197   28.976   1.5635   27.562   2.9921   30.523   3.2747   50.981   2.9345   53.517   3.0595 -2.536446 4.239362 
1 1 1   18    6   37 o   14.975   3.7484   2.6154   0.9708   3.7632   2.3224   1.7910   1.6681   17.047   5.7453   12.903   4.8161 4.144484 7.496870 
1 1 1   18    6   38 o   16.840   7.3922   3.8277   4.7770   3.8277   4.7770  ?   ?    16.840   7.3922  ?   ?       ?      ? 
1 1 1   18    7    0 o   56.451   1.1439   31.842   0.9112   32.754   1.9108   31.012   1.7418   57.222   1.6696   55.681   1.5641 1.541267 2.287813 
1 1 1   18    7    1 o  140.400   1.6517  197.189   3.2785  204.893   6.6662  189.733   6.4512  143.098   2.3293  137.702   2.3425 5.396194 3.303416 
1 1 1   18    7    2 o  174.241   1.9368  303.752   4.7697  288.018   9.3542  320.121   9.7321  169.638   2.7571  178.844   2.7208 -9.206207 3.873580 
1 1 1   18    7    3 o   69.462   1.2394   47.608   1.2025   39.153   2.1504   58.334   2.7279   62.561   1.7186   76.363   1.7862 -13.80134 2.478730 
1 1 1   18    7    4 o  146.583   1.6649  214.088   3.4274  228.529   7.4895  201.904   6.3191  151.116   2.4781  142.051   2.2242 9.065262 3.329883 
1 1 1   18    7    5 o  253.469   3.4317   0.0000   0.0000  ?   ?   643.421   17.397  ?   ?   253.469   3.4317      ?      ? 
1 1 1   18    7    6 o  211.144   2.1516  446.366   6.4211  446.435   13.096  446.300   12.598  211.155   3.1010  211.133   2.9835 0.2192688E-01 4.303201 
1 1 1   18    7    7 o  160.727   1.7165  254.320   3.8135  294.003   9.0409  225.371   6.5956  171.382   2.6377  150.073   2.1975 21.30862 3.433079 
1 1 1   18    7    8 o  328.905   2.9364  1084.31   13.656  1112.63   27.719  1056.82   26.917  333.135   4.1603  324.676   4.1452 8.459442 5.872859 
1 1 1   18    7    9 o  184.251   2.0077  333.378   5.0707  386.356   12.340  296.423   8.6077  196.413   3.1414  172.088   2.5010 24.32498 4.015366 
1 1 1   18    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    7   12 o   40.382   1.6930   16.375   0.9532   12.574   1.8186   20.561   2.0029   35.439   2.5658   45.325   2.2095 -9.885742 3.386065 
1 1 1   18    7   13 o   81.830   1.2475   66.884   1.4325   68.588   3.1119   65.430   2.6542   82.791   1.8794   80.869   1.6411 1.922073 2.495036 
1 1 1   18    7   14 o   59.045   1.2523   35.008   1.0405   31.519   2.1043   38.421   2.0582   56.122   1.8748   61.968   1.6607 -5.846176 2.504557 
1 1 1   18    7   15 o   76.494   1.2985   58.269   1.3930   70.763   3.0106   47.508   2.5928   84.090   1.7901   68.898   1.8816 15.19170 2.597074 
1 1 1   18    7   16 o  209.732   2.1618  441.102   6.4097  426.900   12.807  455.332   12.832  206.343   3.1034  213.120   3.0104 -6.776993 4.323615 
1 1 1   18    7   17 f   61.365   1.9747   37.525   1.6975   30.213   3.1396   46.132   3.6956   54.893   2.8598   67.838   2.7239 -12.94527 3.949382 
1 1 1   18    7   18 o   70.287   1.4045   48.718   1.3760   58.958   3.1672   40.851   2.4330   76.711   2.0644   63.864   1.9049 12.84768 2.808944 
1 1 1   18    7   19 o   90.195   1.2719   81.026   1.6072   75.814   2.9276   87.371   3.5635   87.007   1.6824   93.383   1.9080 -6.376648 2.543811 
1 1 1   18    7   20 o   89.691   1.3568   80.515   1.7175   73.126   3.3024   88.523   3.5789   85.408   1.9333   93.974   1.9042 -8.565750 2.713588 
1 1 1   18    7   21 o   27.293   1.9869   7.7105   0.7354   9.9348   1.4408   5.3914   1.5022   31.458   2.2900   23.128   3.2475 8.329617 3.973713 
1 1 1   18    7   22 o   81.638   1.5137   66.815   1.7390   68.708   3.7202   65.154   3.2655   82.705   2.2491   80.572   2.0265 2.133759 3.027361 
1 1 1   18    7   23 o   35.561   1.7748   12.715   0.8895   14.405   1.8524   11.154   1.7111   37.837   2.4479   33.285   2.5704 4.551620 3.549522 
1 1 1   18    7   24 o   77.020   1.4392   59.328   1.5605   65.065   3.3700   54.381   2.9061   80.461   2.0942   73.579   1.9748 6.882080 2.878438 
1 1 1   18    7   25 o   48.202   1.3378   23.402   0.9056   19.621   1.7633   27.393   1.8616   44.178   1.9957   52.227   1.7822 -8.049603 2.675683 
1 1 1   18    7   26 o   75.363   1.3845   56.839   1.4613   60.755   3.2379   53.619   2.6634   77.687   2.0839   73.039   1.8233 4.648239 2.768973 
1 1 1   18    7   27 o   92.805   1.6059   87.033   2.1051   82.253   4.2148   91.804   4.2056   90.231   2.3356   95.378   2.2047 -5.147644 3.211760 
1 1 1   18    7   28 o   73.817   1.5298   54.758   1.5867   46.209   2.9491   64.715   3.4345   67.610   2.1810   80.025   2.1459 -12.41466 3.059666 
1 1 1   18    7   29 o   22.491   2.9955   6.1082   0.8800   8.8811   1.5391   2.4054   2.0552   29.524   2.6065   15.458   5.3943 14.06557 5.990970 
1 1 1   18    7   30 o   38.003   1.9333   14.749   1.0374   15.950   2.1627   13.643   1.9937   39.485   2.7386   36.521   2.7296 2.964458 3.866600 
1 1 1   18    7   31 o   21.379   2.7664   5.1583   0.7941   2.5098   1.5821   7.8274   1.5944   15.183   4.7175   27.575   2.8910 -12.39187 5.532824 
1 1 1   18    7   32 o   30.110   2.1716   9.5149   0.8992   6.6970   1.7234   12.589   1.8801   25.267   3.4103   34.953   2.6894 -9.685564 4.343168 
1 1 1   18    7   33 o   52.140   1.6048   27.817   1.1716   27.310   2.1565   28.419   2.5651   51.720   2.0848   52.560   2.4402 -0.8403893 3.209519 
1 1 1   18    7   34 o   21.684   3.4565   5.4097   1.0297   4.3069   1.8678   6.7645   2.2948   19.209   4.8564   24.160   4.9199 -4.951435 6.913042 
1 1 1   18    7   35 o   41.037   1.7999   17.542   1.0414   16.825   2.1412   18.220   2.0275   40.142   2.6670   41.931   2.4177 -1.788898 3.599729 
1 1 1   18    7   36 f   18.616   3.7693   4.3325   1.0732   5.0719   1.8924   3.3638   2.4791   20.694   4.6812   16.538   5.9091 4.156376 7.538628 
1 1 1   18    7   37 o   35.459   2.0373   13.537   1.0030   15.695   1.9507   11.253   2.0644   38.655   2.5233   32.264   3.1992 6.390999 4.074538 
1 1 1   18    7   38 o   30.382   4.9444   11.299   3.0044   11.299   3.0044  ?   ?    30.382   4.9444  ?   ?       ?      ? 
1 1 1   18    8    0 f  166.386   1.9277  276.575   4.5181  286.660   9.6246  267.651   8.5156  169.234   2.8436  163.538   2.6035 5.695496 3.855435 
1 1 1   18    8    1 o   77.550   1.3211   59.676   1.4383   51.938   2.6327   68.994   3.1703   72.054   1.8269   83.045   1.9088 -10.99088 2.642144 
1 1 1   18    8    2 f  328.092   3.0404  1078.36   14.103  1110.54   28.775  1047.43   27.657  332.887   4.3221  323.297   4.2774 9.589996 6.080830 
1 1 1   18    8    3 o  205.195   2.1841  421.638   6.3329  416.677   12.912  426.415   12.429  204.004   3.1645  206.386   3.0112 -2.381821 4.368237 
1 1 1   18    8    4 o   89.138   1.1953   76.533   1.4516  101.281   3.6680   60.325   2.4023  100.618   1.8227   77.658   1.5467 22.96002 2.390545 
1 1 1   18    8    5 o  196.592   2.0733  386.653   5.7023  390.030   12.497  383.819   10.488  197.363   3.1660  195.821   2.6779 1.541565 4.146623 
1 1 1   18    8    6 o   46.197   1.2989   21.004   0.8362   25.802   1.9261   17.323   1.4776   50.783   1.8964   41.612   1.7755 9.170959 2.597860 
1 1 1   18    8    7 o  106.843   1.4179  113.219   2.1220  127.681   4.7432  101.511   3.8400  112.960   2.0995  100.726   1.9062 12.23402 2.835707 
1 1 1   18    8    8 o   74.667   1.2007   55.583   1.2636   49.508   2.3869   62.417   2.6849   70.347   1.6966   78.987   1.6996 -8.640266 2.401439 
1 1 1   18    8    9 o  142.925   3.0940   0.0000   0.0000  ?   ?   204.564   8.8443  ?   ?   142.925   3.0940      ?      ? 
1 1 1   18    8   10 f  128.241   1.9481  163.455   3.5104  142.452   6.4635  188.421   7.6831  119.291   2.7091  137.191   2.8001 -17.89935 3.896160 
1 1 1   18    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    8   12 o   91.901   1.3547   83.824   1.7474   73.799   3.1918   95.954   3.8615   85.880   1.8583   97.922   1.9717 -12.04245 2.709418 
1 1 1   18    8   13 o  215.301   2.0778  464.184   6.3248  453.860   12.432  474.875   12.875  212.867   2.9202  217.735   2.9565 -4.868134 4.155555 
1 1 1   18    8   14 o   38.501   1.5937   14.378   0.8373   18.109   2.0951   11.895   1.3947   42.529   2.4632   34.474   2.0228 8.054333 3.187302 
1 1 1   18    8   15 o   45.007   1.3735   20.342   0.8701   22.367   1.7265   18.285   1.7541   47.275   1.8260   42.739   2.0521 4.536278 2.746901 
1 1 1   18    8   16 o  119.008   1.4894  141.842   2.5035  140.658   5.1425  142.965   4.8783  118.520   2.1695  119.497   2.0412 -0.9771957 2.978776 
1 1 1   18    8   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    8   18 o   36.386   1.6741   12.823   0.8332   16.850   2.0767   10.125   1.3916   40.987   2.5333   31.785   2.1891 9.202602 3.348111 
1 1 1   18    8   19 o   23.359   2.6329   5.6936   0.8026   4.9859   1.8739   6.2239   1.4039   21.825   4.4473   24.894   2.8197 -3.069561 5.265890 
1 1 1   18    8   20 o   25.783   1.9839   6.6041   0.7144   5.7938   1.2749   7.6370   1.6251   24.012   2.6546   27.553   2.9490 -3.540665 3.967865 
1 1 1   18    8   21 o   12.177   2.2373   0.6810   0.5701  -1.8432   1.0752   3.5297   1.2134   5.9400   2.8821   18.414   3.4228 -12.47425 4.474638 
1 1 1   18    8   22 o   65.510   1.3756   41.753   1.2261   51.818   3.0874   35.122   2.0337   71.835   2.1489   59.185   1.7181 12.65007 2.751292 
1 1 1   18    8   23 o   62.849   1.3348   39.707   1.1790   40.590   2.2333   38.719   2.4975   63.606   1.7556   62.091   2.0112 1.514835 2.669635 
1 1 1   18    8   24 o   68.076   1.4783   45.935   1.4031   39.825   2.4852   53.858   3.2225   62.967   1.9735   73.185   2.2016 -10.21805 2.956649 
1 1 1   18    8   25 o   33.927   1.9905   11.284   0.9250   7.8152   1.5759   16.214   2.2395   27.803   2.8342   40.052   2.7957 -12.24948 3.981021 
1 1 1   18    8   26 o   11.426   3.4149  -0.4665   1.0492   1.2657   1.9077  -2.5835   2.3316   13.218   5.0933   9.6347   4.5503 3.583297 6.829828 
1 1 1   18    8   27 o   99.247   1.5298   99.244   2.1442   92.203   4.1318  106.841   4.4575   95.594   2.1611  102.901   2.1659 -7.306763 3.059690 
1 1 1   18    8   28 f   15.236   3.2276   2.3844   0.7938   3.5727   1.6189   1.2411   1.5575   18.133   4.4835   12.339   4.6441 5.794746 6.455181 
1 1 1   18    8   29 o   47.013   1.6790   22.407   1.1087   18.601   2.1012   26.659   2.3470   42.769   2.4565   51.257   2.2895 -8.488373 3.357996 
1 1 1   18    8   30 o   61.078   1.5233   37.809   1.3126   38.824   2.7556   36.885   2.5068   61.829   2.2284   60.326   2.0777 1.502811 3.046691 
1 1 1   18    8   31 o   14.919   3.8774   2.0535   1.0866   3.1334   2.3624   1.1336   2.0122   16.974   5.7945   12.865   5.1537 4.109707 7.754779 
1 1 1   18    8   32 f   17.251   3.7638   3.3946   1.0178   2.9430   2.2149   3.7786   1.8831   16.336   5.6096   18.166   5.0196 -1.830154 7.527507 
1 1 1   18    8   33 o   25.469   3.1062   7.0814   1.0866   8.2760   2.4576   6.1348   1.9476   27.480   4.4716   23.458   4.3127 4.022198 6.212419 
1 1 1   18    8   34 o   57.101   1.8883   33.916   1.5237   35.233   3.0382   32.591   3.0566   58.265   2.6072   55.938   2.7322 2.327061 3.776573 
1 1 1   18    8   35 o   57.335   1.7583   34.065   1.3882   34.883   3.2164   33.445   2.4422   57.659   2.7891   57.010   2.1419 0.6494560 3.516692 
1 1 1   18    8   36 o   24.432   3.1132   6.9721   1.0245   9.0501   2.0367   4.8691   2.0613   28.885   3.5256   19.980   5.1320 8.905045 6.226361 
1 1 1   18    8   37 o   27.647   2.3981   8.3181   0.9351   9.2160   1.9753   7.5110   1.7756   29.054   3.3993   26.240   3.3835 2.814556 4.796185 
1 1 1   18    9    0 o   91.534   1.3826   83.664   1.7801   86.425   3.8246   81.260   3.3300   92.942   2.0575   90.127   1.8474 2.815231 2.765218 
1 1 1   18    9    1 o  256.444   2.5218  656.414   9.0846  691.335   19.759  626.694   16.816  262.715   3.7606  250.173   3.3609 12.54185 5.043555 
1 1 1   18    9    2 o  109.722   1.3149  120.223   2.0321  104.343   3.8799  137.687   4.2670  102.127   1.8996  117.317   1.8186 -15.19025 2.629755 
1 1 1   18    9    3 o  246.633   2.3527  608.402   8.1951  633.910   17.056  584.810   15.775  251.597   3.3895  241.669   3.2637 9.927597 4.705362 
1 1 1   18    9    4 o  122.546   1.4898  150.272   2.5805  149.612   5.2531  150.909   5.0719  122.280   2.1480  122.811   2.0649 -0.5313797 2.979545 
1 1 1   18    9    5 o  161.113   1.7156  257.273   3.8612  288.457   8.7429  232.609   6.9151  169.765   2.5750  152.462   2.2678 17.30229 3.431261 
1 1 1   18    9    6 o  179.568   1.8659  322.367   4.7331  305.633   9.1361  340.356   9.8212  174.740   2.6142  184.395   2.6631 -9.655716 3.731764 
1 1 1   18    9    7 o   93.234   1.3654   87.030   1.7980   84.799   3.6680   89.174   3.5267   92.060   1.9922   94.408   1.8678 -2.348007 2.730812 
1 1 1   18    9    8 o  257.493   3.4193   0.0000   0.0000  ?   ?   664.197   17.609  ?   ?   257.493   3.4193      ?      ? 
1 1 1   18    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    9   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    9   11 f  331.701   3.1296  1099.13   14.568  1040.88   26.791  1168.55   31.930  322.172   4.1579  341.230   4.6787 -19.05817 6.259243 
1 1 1   18    9   12 o   72.145   1.3595   51.899   1.3707   54.150   3.0474   50.058   2.4914   73.558   2.0714   70.732   1.7612 2.826134 2.718924 
1 1 1   18    9   13 o  131.961   1.5574  174.363   2.9030  171.943   5.9443  176.674   5.6740  131.062   2.2678  132.860   2.1353 -1.798309 3.114854 
1 1 1   18    9   14 f   71.179   1.3253   50.689   1.3124   50.842   2.9338   50.565   2.3747   71.271   2.0582   71.088   1.6702 0.1830139 2.650611 
1 1 1   18    9   15 o  113.806   1.4757  129.286   2.3668  137.708   5.0504  121.857   4.4544  117.280   2.1531  110.332   2.0186 6.948479 2.951408 
1 1 1   18    9   16 o   93.126   1.6629   85.999   2.1368   80.333   3.7171   93.659   5.0258   89.571   2.0749   96.681   2.5992 -7.109451 3.325818 
1 1 1   18    9   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    9   18 o   49.020   1.3850   24.084   0.9549   20.475   1.8432   27.964   1.9814   45.204   2.0388   52.836   1.8751 -7.632721 2.769926 
1 1 1   18    9   19 o  102.242   1.4532  104.732   2.0900  105.655   4.4575  103.916   3.9352  102.652   2.1712  101.832   1.9322 0.8199921 2.906439 
1 1 1   18    9   20 o   68.457   1.3491   47.140   1.2768   48.304   2.2948   45.681   2.8785   69.434   1.6525   67.479   2.1329 1.955101 2.698106 
1 1 1   18    9   21 o   48.428   1.4033   23.651   0.9245   24.327   1.6097   22.739   2.1719   49.270   1.6336   47.586   2.2821 1.683838 2.806509 
1 1 1   18    9   22 o  109.215   1.4860  119.691   2.2932  127.316   4.7094  112.454   4.4698  112.606   2.0911  105.825   2.1119 6.780716 2.971976 
1 1 1   18    9   23 o   55.317   1.2409   30.762   0.9646   35.798   1.9845   25.998   1.8770   59.741   1.6609   50.893   1.8440 8.847397 2.481769 
1 1 1   18    9   24 o   55.137   1.4678   30.647   1.1308   29.464   2.4484   31.663   2.1012   54.119   2.2621   56.155   1.8709 -2.036530 2.935521 
1 1 1   18    9   25 f   36.987   1.7109   13.782   0.8939   12.807   1.7357   14.816   1.8432   35.639   2.4351   38.336   2.4040 -2.697594 3.421830 
1 1 1   18    9   26 o   44.377   1.5622   19.967   0.9570   18.896   2.1473   20.828   1.7265   43.250   2.4824   45.503   1.8971 -2.252762 3.124319 
1 1 1   18    9   27 o   58.144   1.4499   34.052   1.1906   31.457   2.3040   36.827   2.4637   55.852   2.0626   60.437   2.0383 -4.585232 2.899806 
1 1 1   18    9   28 o   51.218   1.6532   26.840   1.1594   28.582   2.0736   24.631   2.6296   53.222   1.9481   49.214   2.6716 4.008499 3.306445 
1 1 1   18    9   29 o   39.901   2.0139   16.327   1.1294   18.739   2.2979   13.996   2.2211   42.857   2.6808   36.944   3.0059 5.913071 4.027706 
1 1 1   18    9   30 o   49.640   1.7988   25.673   1.2241   19.704   2.5405   31.224   2.3624   43.803   2.9000   55.477   2.1292 -11.67414 3.597676 
1 1 1   18    9   31 o   61.289   1.6034   38.191   1.3857   36.419   2.6235   40.176   2.9368   59.822   2.1928   62.756   2.3399 -2.934502 3.206734 
1 1 1   18    9   32 o   16.566   3.2292   2.8305   0.9385   5.4436   1.8739   0.2089   1.8801   22.116   4.3927   11.017   4.7345 11.09884 6.458444 
1 1 1   18    9   33 o   29.618   2.5475   9.3210   1.0464   9.2191   2.3409   9.4034   1.8924   29.273   3.9984   29.964   3.1577 -0.6914825 5.094910 
1 1 1   18    9   34 o   43.283   2.2045   19.777   1.3455   21.992   2.7587   17.667   2.6266   45.722   3.0168   40.843   3.2154 4.879269 4.409067 
1 1 1   18    9   35 o   71.034   1.7409   52.494   1.7464   49.462   3.4959   55.520   3.4898   68.900   2.5370   73.169   2.3848 -4.269051 3.481852 
1 1 1   18    9   36 o   14.997   3.8748   2.1929   1.1812   0.1075   2.3040   4.3868   2.4238   11.474   5.0770   18.520   5.8550 -7.045581 7.749649 
1 1 1   18    9   37 o   14.371   4.3849   1.7280   1.3744   3.8001   4.2670   0.7434   2.0275   17.146   7.2409   11.596   4.9477 5.550809 8.769856 
1 1 1   18   10    0 o  166.948   2.6626  278.953   8.8904  278.953   8.8904  ?   ?   166.948   2.6626  ?   ?       ?      ? 
1 1 1   18   10    1 o  294.791   2.7886  869.560   11.585  893.165   24.539  848.449   21.946  298.552   4.1097  291.030   3.7705 7.522186 5.577269 
1 1 1   18   10    2 o   55.517   1.1040   30.771   0.8653   32.956   1.8125   28.775   1.6558   57.399   1.5788   53.635   1.5436 3.763992 2.208042 
1 1 1   18   10    3 o  165.318   2.4361   0.0000   0.0000  ?   ?   273.509   8.0548  ?   ?   165.318   2.4361      ?      ? 
1 1 1   18   10    4 o   62.354   1.0905   38.042   0.9419   50.304   2.2118   28.947   1.6404   70.914   1.5595   53.794   1.5247 17.11930 2.181042 
1 1 1   18   10    5 o  262.756   2.5384  689.609   9.4058  641.513   17.775  743.666   19.977  253.064   3.5119  272.448   3.6662 -19.38379 5.076866 
1 1 1   18   10    6 o  149.945   1.6355  224.921   3.4659  229.153   7.1178  220.904   6.7553  151.317   2.3520  148.573   2.2734 2.744339 3.271095 
1 1 1   18   10    7 o  213.864   2.1888  453.075   6.5349  514.280   14.865  405.061   11.661  226.594   3.2802  201.134   2.8989 25.45979 4.377575 
1 1 1   18   10    8 o   36.579   2.9016   0.0000   0.0000  ?   ?    13.397   2.1228  ?   ?    36.579   2.9016      ?      ? 
1 1 1   18   10    9 f  151.176   2.8530  228.805   8.6262  228.805   8.6262  ?   ?   151.176   2.8530  ?   ?       ?      ? 
1 1 1   18   10   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   10   11 o   45.820   1.4061   21.181   0.9007   24.379   1.7756   17.888   1.8278   49.362   1.7986   42.277   2.1617 7.084255 2.812101 
1 1 1   18   10   12 o  196.645   2.7276   0.0000   0.0000  ?   ?   387.232   10.727  ?   ?   196.645   2.7276      ?      ? 
1 1 1   18   10   13 o  155.514   1.6868  240.338   3.6702  221.623   6.6324  263.525   8.2176  148.797   2.2287  162.231   2.5327 -13.43451 3.373653 
1 1 1   18   10   14 o   76.118   1.2348   57.814   1.3157   59.962   2.9000   56.030   2.4084   77.405   1.8733   74.831   1.6092 2.573219 2.469567 
1 1 1   18   10   15 o   74.311   1.2342   55.706   1.2800   49.671   2.6972   61.157   2.4361   70.443   1.9145   78.178   1.5580 -7.734535 2.468332 
1 1 1   18   10   16 o  101.031   1.5880  101.027   2.2374  115.430   5.1179   89.841   3.9752  107.343   2.3839   94.719   2.0984 12.62403 3.175904 
1 1 1   18   10   17 o  159.525   2.6399  257.664   5.8375  240.270   12.859  272.124   10.691  154.450   4.1630  164.601   3.2474 -10.15050 5.279765 
1 1 1   18   10   18 o  108.663   1.4478  118.222   2.2215  121.556   4.6234  115.138   4.2762  110.130   2.0990  107.195   1.9946 2.934998 2.895578 
1 1 1   18   10   19 o  117.142   1.5952  137.058   2.6010  143.312   5.8767  132.093   4.6664  119.495   2.4590  114.788   2.0326 4.706306 3.190311 
1 1 1   18   10   20 o   56.732   1.3421   31.794   1.0605   37.469   2.4484   27.458   1.8708   61.124   2.0028   52.340   1.7872 8.784122 2.684275 
1 1 1   18   10   21 o   88.823   1.3943   79.202   1.7481   80.677   3.4007   77.642   3.5973   89.685   1.8959   87.960   2.0448 1.724785 2.788527 
1 1 1   18   10   22 o   43.689   1.6045   19.132   0.9840   22.954   2.0951   15.747   1.8555   47.800   2.1915   39.578   2.3441 8.221909 3.208970 
1 1 1   18   10   23 o   21.695   2.9812   5.3258   0.9138   1.6128   1.9077   8.7398   1.7541   13.974   5.1634   29.416   2.9816 -15.44208 5.962382 
1 1 1   18   10   24 o   47.627   1.5450   22.814   1.0406   22.604   2.0675   23.028   2.0951   47.407   2.1806   47.848   2.1893 -0.4413872 3.089981 
1 1 1   18   10   25 o   13.144   2.9803   0.8051   0.8372   3.4929   1.6282  -2.0398   1.7234   18.076   4.5128   8.2117   3.8941 9.863910 5.960640 
1 1 1   18   10   26 o   71.448   1.4100   51.084   1.4167   57.661   3.0843   45.496   2.6204   75.664   2.0381   67.231   1.9488 8.433395 2.819909 
1 1 1   18   10   27 o   35.305   1.7406   12.687   0.8608   14.884   1.7418   10.540   1.7019   38.376   2.2694   32.234   2.6399 6.141788 3.481293 
1 1 1   18   10   28 o   47.594   1.7951   23.093   1.1899   22.161   2.6051   23.876   2.1903   46.629   2.7934   48.559   2.2553 -1.929684 3.590190 
1 1 1   18   10   29 o   46.942   1.7342   22.358   1.1282   21.946   2.0122   22.883   2.5682   46.540   2.1618   47.345   2.7122 -0.8056793 3.468320 
1 1 1   18   10   30 o   64.552   1.5218   42.370   1.3855   46.141   2.7802   38.624   2.7617   67.460   2.0606   61.644   2.2401 5.816135 3.043689 
1 1 1   18   10   31 o   14.501   3.5187   2.1621   0.8873   2.6941   1.6927   1.5759   1.8647   15.640   4.8836   13.363   5.0670 2.276846 7.037388 
1 1 1   18   10   32 o   13.094   3.5454   1.4128   0.9381   2.0029   1.6159   0.5960   2.2364   13.834   4.7874   12.354   5.2308 1.480521 7.090881 
1 1 1   18   10   33 o   57.987   1.6913   34.526   1.3866   35.365   2.8201   33.715   2.7279   58.672   2.4033   57.302   2.3803 1.370289 3.382556 
1 1 1   18   10   34 o   54.067   1.6675   30.187   1.2739   31.976   2.5774   28.437   2.5190   55.683   2.3143   52.451   2.4013 3.232559 3.335057 
1 1 1   18   10   35 o   58.793   1.5494   35.768   1.2781   36.861   2.4146   34.538   2.7156   59.892   2.0158   57.694   2.3535 2.198189 3.098763 
1 1 1   18   10   36 o   31.123   2.0747   10.307   0.9085   9.1054   1.8063   11.523   1.8278   29.192   3.0939   33.054   2.7650 -3.861597 4.149336 
1 1 1   18   10   37 o   17.610   4.5702   4.0358   1.3670   5.9627   3.8400   2.9706   2.1228   19.749   7.3199   15.470   5.4739 4.279626 9.140310 
1 1 1   18   11    0 o  104.557   1.3772  109.362   2.0335  100.712   3.9813  118.392   4.1564  100.331   1.9841  108.783   1.9104 -8.452278 2.754321 
1 1 1   18   11    1 o  119.558   1.4453  142.614   2.4195  147.908   5.3268  138.209   4.4329  121.580   2.1907  117.536   1.8858 4.044289 2.890526 
1 1 1   18   11    2 o   93.058   1.3215   86.340   1.7309   74.269   3.2655   99.957   3.6833   86.159   1.8951   99.956   1.8425 -13.79714 2.643094 
1 1 1   18   11    3 o  337.526   3.0942  1138.04   14.631  1193.67   32.238  1091.81   26.788  344.991   4.6722  330.062   4.0580 14.92914 6.188469 
1 1 1   18   11    4 o  345.895   3.1249  1199.48   15.278  1209.47   31.224  1189.91   29.915  347.288   4.4954  344.501   4.3418 2.787262 6.249772 
1 1 1   18   11    5 o  151.960   1.6874  231.025   3.6127  232.732   7.6247  229.487   6.8659  152.487   2.5001  151.432   2.2670 1.054398 3.374882 
1 1 1   18   11    6 o  103.701   2.1773  107.615   4.5158  107.615   4.5158  ?   ?   103.701   2.1773  ?   ?       ?      ? 
1 1 1   18   11    7 o   60.570   1.1860   35.984   0.9924   42.833   2.3685   31.046   1.7080   65.431   1.8099   55.709   1.5330 9.721958 2.371912 
1 1 1   18   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   11    9 o   95.643   2.6370   0.0000   0.0000  ?   ?    91.567   5.0442  ?   ?    95.643   2.6370      ?      ? 
1 1 1   18   11   10 o  125.138   2.2597   0.0000   0.0000  ?   ?   156.724   5.6555  ?   ?   125.138   2.2597      ?      ? 
1 1 1   18   11   11 o  151.114   2.2575   0.0000   0.0000  ?   ?   228.566   6.8229  ?   ?   151.114   2.2575      ?      ? 
1 1 1   18   11   12 o   29.283   1.7650   8.4984   0.7133   7.9288   1.2411   9.2682   1.6773   28.145   2.2048   30.422   2.7568 -2.276545 3.530009 
1 1 1   18   11   13 o  220.665   2.3014  487.857   7.1774  461.165   14.085  515.592   14.635  214.508   3.2831  226.822   3.2261 -12.31384 4.602886 
1 1 1   18   11   14 o   54.234   1.3580   29.347   1.0385   27.169   1.9599   31.801   2.2088   52.101   1.8809   56.367   1.9593 -4.265152 2.715976 
1 1 1   18   11   15 o   46.824   1.4031   21.564   0.8980   24.545   2.1934   19.498   1.5206   49.509   2.2152   44.138   1.7226 5.370922 2.806110 
1 1 1   18   11   16 o  129.393   1.7850  167.934   3.2561  164.459   6.7738  171.150   6.2699  128.090   2.6441  130.697   2.3987 -2.607010 3.570023 
1 1 1   18   11   17 o   33.273   1.5845   10.964   0.7372   12.850   1.6681   9.4710   1.3210   35.803   2.3295   30.743   2.1484 5.060410 3.168948 
1 1 1   18   11   18 o   78.334   1.4241   61.563   1.5751   64.884   3.1273   58.193   3.1734   80.471   1.9431   76.198   2.0823 4.273109 2.848121 
1 1 1   18   11   19 o   54.531   1.2480   29.696   0.9592   32.066   2.0490   27.611   1.8033   56.566   1.8112   52.496   1.7175 4.070129 2.496054 
1 1 1   18   11   20 o   14.928   3.0216   2.2065   0.6367   3.0290   1.6620   1.6957   1.0322   17.009   4.7215   12.848   3.7721 4.160254 6.043287 
1 1 1   18   11   21 o   42.639   1.6013   17.965   0.9485   21.234   2.2149   15.517   1.6589   45.964   2.4094   39.315   2.1097 6.648827 3.202529 
1 1 1   18   11   22 o  104.640   1.4748  109.445   2.1730  121.964   4.6817   98.602   4.0550  110.189   2.1244   99.091   2.0461 11.09781 2.949528 
1 1 1   18   11   23 o   44.168   1.5385   19.226   0.9263   22.158   2.2856   17.228   1.5575   46.914   2.4359   41.423   1.8800 5.491154 3.077023 
1 1 1   18   11   24 o   91.711   1.3040   84.474   1.6911   82.569   3.3608   86.403   3.4038   90.669   1.8533   92.754   1.8348 -2.085106 2.607962 
1 1 1   18   11   25 o   84.787   1.4278   72.373   1.7103   69.258   3.4406   75.451   3.4007   82.958   2.0737   86.616   1.9631 -3.658127 2.855525 
1 1 1   18   11   26 o   36.353   1.6255   13.228   0.8276   16.214   1.8248   10.749   1.5145   40.080   2.2764   32.627   2.3209 7.452278 3.250962 
1 1 1   18   11   27 o   52.885   1.5946   27.778   1.1648   19.814   2.0521   38.234   2.6941   44.256   2.3185   61.514   2.1899 -17.25841 3.189153 
1 1 1   18   11   28 o   19.776   3.7886   4.3248   1.0825   4.8906   2.3224   3.8308   2.0275   20.926   5.4832   18.625   5.2296 2.300694 7.577213 
1 1 1   18   11   29 o   87.204   1.4892   76.905   1.8341   81.860   3.8216   72.333   3.5267   89.890   2.1257   84.518   2.0863 5.372086 2.978487 
1 1 1   18   11   30 o   54.599   1.5232   30.059   1.1508   28.514   2.0244   32.093   2.6665   53.076   1.9071   56.122   2.3756 -3.046146 3.046417 
1 1 1   18   11   31 o   36.018   1.9556   13.181   0.9608   12.205   1.6312   14.580   2.3378   34.561   2.3600   37.476   3.1191 -2.915012 3.911281 
1 1 1   18   11   32 o   40.544   1.9105   16.592   1.0722   21.854   2.5344   12.733   1.8586   45.959   2.7572   35.128   2.6454 10.83102 3.821028 
1 1 1   18   11   33 o   23.795   3.6716   6.6027   1.2425   4.3960   2.4607   8.8535   2.5098   19.145   5.8702   28.446   4.4116 -9.301165 7.343132 
1 1 1   18   11   34 o   58.453   1.7527   35.169   1.4383   39.340   3.1703   31.706   2.6327   61.520   2.5766   55.387   2.3767 6.133595 3.505364 
1 1 1   18   11   35 o   36.941   2.5099   14.927   1.2991   13.652   2.7003   16.110   2.5037   35.155   3.8406   38.727   3.2325 -3.572075 5.019872 
1 1 1   18   11   36 o   26.309   2.9465   7.6791   1.0729   9.2866   2.5436   6.5065   1.8555   28.411   4.4765   24.207   3.8325 4.203279 5.892981 
1 1 1   18   11   37 o   13.405   3.9975  -0.1723   1.5852  -5.8798   4.2240   3.2563   2.5375   10.830   5.3458   15.980   5.9449 -5.150229 7.994925 
1 1 1   18   12    0 o  205.487   2.1352  422.677   6.1952  425.042   12.826  420.467   11.984  206.035   3.1125  204.938   2.9238 1.096390 4.270361 
1 1 1   18   12    1 o   89.088   1.2273   78.854   1.5357   88.295   3.3761   70.975   2.8170   93.945   1.7969   84.231   1.6722 9.714180 2.454572 
1 1 1   18   12    2 o  131.869   1.5669  173.911   2.9197  163.396   5.6986  184.959   5.9873  127.784   2.2298  135.955   2.2020 -8.171326 3.133764 
1 1 1   18   12    3 o   45.223   1.3329   19.878   0.8307   26.349   2.0091   15.317   1.4162   51.317   1.9575   39.128   1.8097 12.18912 2.665872 
1 1 1   18   12    4 o  141.259   1.5736  199.759   3.1410  196.175   6.3898  203.225   6.1778  140.010   2.2819  142.509   2.1675 -2.498886 3.147245 
1 1 1   18   12    5 o  305.991   2.8119  938.344   12.155  944.747   25.028  932.299   23.633  306.988   4.0763  304.995   3.8743 1.992706 5.623754 
1 1 1   18   12    6 o  110.206   1.4446  120.700   2.2304  132.237   4.9613  111.277   4.0520  114.954   2.1579  105.459   1.9211 9.495514 2.889187 
1 1 1   18   12    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   12    8 o  118.010   2.7567  139.413   6.5065  139.413   6.5065  ?   ?   118.010   2.7567  ?   ?       ?      ? 
1 1 1   18   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   12   11 o  233.036   3.1710   0.0000   0.0000  ?   ?   544.078   14.779  ?   ?   233.036   3.1710      ?      ? 
1 1 1   18   12   12 o   51.042   1.2963   25.887   0.9291   23.292   1.7019   29.006   2.0459   48.247   1.7637   53.838   1.9001 -5.591011 2.592512 
1 1 1   18   12   13 o  168.428   2.5115   0.0000   0.0000  ?   ?   284.074   8.4603  ?   ?   168.428   2.5115      ?      ? 
1 1 1   18   12   14 o   59.488   1.3441   35.491   1.1232   36.538   2.1289   34.320   2.3777   60.423   1.7617   58.553   2.0304 1.870300 2.688135 
1 1 1   18   12   15 o  122.194   1.7117  146.357   2.8615  128.735   4.8292  171.983   7.0226  113.385   2.1295  131.002   2.6803 -17.61718 3.423327 
1 1 1   18   12   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   12   17 o  148.131   1.6468  220.038   3.4490  216.219   6.9396  223.810   6.8567  146.848   2.3629  149.415   2.2945 -2.566849 3.293628 
1 1 1   18   12   18 o  137.563   1.6770  189.072   3.2316  180.698   5.9105  199.173   7.1301  134.245   2.2014  140.880   2.5306 -6.635468 3.354081 
1 1 1   18   12   19 o  105.304   1.4422  110.891   2.1413  103.800   4.0427  118.877   4.5527  101.743   1.9867  108.866   2.0910 -7.122871 2.884320 
1 1 1   18   12   20 o  101.664   1.3696  102.672   1.9471  115.559   4.3899   92.400   3.4990  107.326   2.0451   96.002   1.8224 11.32372 2.739263 
1 1 1   18   12   21 o  111.367   1.4973  124.601   2.3556  121.279   4.7892  127.817   4.6356  109.892   2.1791  112.841   2.0541 -2.949661 2.994578 
1 1 1   18   12   22 o   46.851   1.2944   21.885   0.8458   20.592   1.5176   23.513   1.9108   45.311   1.6746   48.391   1.9743 -3.080025 2.588856 
1 1 1   18   12   23 o   18.442   2.7902   3.6062   0.7031   3.8799   1.3240   3.2963   1.4991   19.259   3.5714   17.624   4.2879 1.634924 5.580384 
1 1 1   18   12   24 o   74.995   1.4266   56.432   1.4930   57.800   3.3208   55.314   2.7126   75.782   2.1910   74.207   1.8277 1.574707 2.853274 
1 1 1   18   12   25 o   55.130   1.4270   30.546   1.1086   34.677   2.3132   26.745   2.1289   58.713   1.9699   51.547   2.0650 7.165379 2.853917 
1 1 1   18   12   26 o   18.391   3.1688   3.6368   0.8152   3.4775   1.5421   3.8154   1.7295   17.986   4.3322   18.797   4.6258 -0.8110199 6.337687 
1 1 1   18   12   27 o   49.115   1.7253   24.565   1.1887   22.441   2.4699   26.536   2.2917   47.006   2.6272   51.224   2.2370 -4.217670 3.450542 
1 1 1   18   12   28 o   95.172   1.5214   91.845   2.0422   95.217   3.9782   88.289   4.1963   97.023   2.0501   93.320   2.2484 3.703415 3.042740 
1 1 1   18   12   29 o   65.420   1.5611   43.317   1.4390   41.309   2.7095   45.592   3.0689   63.843   2.1220   66.997   2.2903 -3.154068 3.122272 
1 1 1   18   12   30 o   20.761   3.2552   4.8311   0.9434   3.5850   2.0982   5.8491   1.7142   17.865   5.4092   23.657   3.6230 -5.792082 6.510459 
1 1 1   18   12   31 o   39.154   2.4379   16.123   1.3425   14.303   2.6911   17.934   2.6788   36.831   3.6532   41.477   3.2293 -4.645531 4.875886 
1 1 1   18   12   32 o   37.706   2.1866   14.833   1.1580   12.337   2.1995   17.609   2.4453   34.301   3.2063   41.112   2.9740 -6.811367 4.373186 
1 1 1   18   12   33 o   50.858   1.6193   26.551   1.1612   26.594   2.4299   26.511   2.2241   50.839   2.3898   50.877   2.1858 -0.3776169E-01 3.238673 
1 1 1   18   12   34 o   31.572   2.5685   10.766   1.1268   10.841   2.0490   10.675   2.5037   31.950   3.2066   31.193   4.0132 0.7569256 5.136909 
1 1 1   18   12   35 o   18.878   3.5478   4.3577   0.9613   4.3837   2.0429   4.3346   1.8155   18.788   5.2410   18.969   4.7834 -0.1805267 7.095675 
1 1 1   18   12   36 o   29.900   2.6175   9.9043   1.0991   11.465   2.2548   8.4203   2.1443   32.367   3.4833   27.434   3.9080 4.932625 5.235056 
1 1 1   18   12   37 o   17.802   4.7562   3.5315   1.6453   9.6645   4.4298  -0.0922   2.6173   24.034   7.9348   11.571   5.2466 12.46361 9.512486 
1 1 1   18   13    0 o  221.145   2.1988  489.182   6.8663  506.062   14.309  473.610   13.200  224.802   3.1827  217.489   3.0347 7.313782 4.397597 
1 1 1   18   13    1 o  136.546   1.6178  186.631   3.1215  184.520   6.3683  188.661   6.1225  135.786   2.3450  137.306   2.2295 -1.520264 3.235660 
1 1 1   18   13    2 o  129.483   1.5067  166.910   2.7452  152.147   5.0964  184.148   5.9505  123.311   2.0665  135.655   2.1932 -12.34433 3.013427 
1 1 1   18   13    3 o  189.223   1.9947  357.739   5.3272  380.495   11.200  337.099   10.159  194.946   2.8727  183.501   2.7681 11.44525 3.989378 
1 1 1   18   13    4 o   69.977   1.2639   48.677   1.2401   53.222   2.7464   44.934   2.2610   72.934   1.8828   67.019   1.6868 5.915680 2.527889 
1 1 1   18   13    5 o  257.020   2.4224  661.759   8.8050  658.133   17.560  665.407   17.661  256.314   3.4254  257.726   3.4263 -1.412537 4.844879 
1 1 1   18   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   13    7 o  157.618   2.5971  248.886   5.7885  246.380   11.452  251.446   11.704  156.818   3.6515  158.418   3.6941 -1.600433 5.194224 
1 1 1   18   13    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   13    9 f   12.296   3.1189   1.2696   0.6908   1.3609   1.4162   1.1827   1.3486   12.584   4.4692   12.008   4.3515 0.5760174 6.237757 
1 1 1   18   13   10 o   17.927   2.5587   3.4040   0.6014   2.6849   1.4653   3.9045   1.0199   16.105   4.4181   19.748   2.5823 -3.642529 5.117404 
1 1 1   18   13   11 o  171.046   2.6689   0.0000   0.0000  ?   ?   292.967   9.1300  ?   ?   171.046   2.6689      ?      ? 
1 1 1   18   13   12 o   52.539   1.8652   0.0000   0.0000  ?   ?    27.623   1.9599  ?   ?    52.539   1.8652      ?      ? 
1 1 1   18   13   13 o  195.752   2.9190   0.0000   0.0000  ?   ?   383.960   11.428  ?   ?   195.752   2.9190      ?      ? 
1 1 1   18   13   14 o  221.322   3.1418   0.0000   0.0000  ?   ?   491.163   13.907  ?   ?   221.322   3.1418      ?      ? 
1 1 1   18   13   15 o   81.524   1.6572   66.614   1.9089   64.859   3.8707   68.321   3.7663   80.460   2.4054   82.588   2.2802 -2.127312 3.314347 
1 1 1   18   13   16 o   57.369   1.2676   33.012   1.0252   31.571   2.1105   34.373   1.9937   56.146   1.8794   58.592   1.7014 -2.446201 2.535135 
1 1 1   18   13   17 o   28.258   2.1224   8.0224   0.8478   8.3835   1.7111   7.6677   1.6804   28.890   2.9614   27.626   3.0413 1.264158 4.244878 
1 1 1   18   13   18 o   26.081   2.0909   6.7502   0.7417   4.2332   1.3056   10.061   1.7172   20.513   3.1824   31.649   2.7129 -11.13643 4.181833 
1 1 1   18   13   19 o   45.205   1.4128   20.313   0.8959   17.169   1.6374   24.112   1.9784   41.378   1.9786   49.033   2.0174 -7.654694 2.825692 
1 1 1   18   13   20 o   39.565   1.6735   15.744   0.9295   18.653   1.9323   13.047   1.7910   43.101   2.2416   36.029   2.4855 7.071434 3.346976 
1 1 1   18   13   21 o   64.821   1.2569   42.130   1.1211   42.228   2.5928   42.056   1.9753   64.861   1.9987   64.780   1.5246 0.8166504E-01 2.513816 
1 1 1   18   13   22 o   96.553   1.4763   93.771   2.0093   91.426   4.1748   95.948   3.8738   95.365   2.1889   97.741   1.9817 -2.376305 2.952646 
1 1 1   18   13   23 o   90.921   1.5016   83.058   1.9288   89.140   3.9567   77.273   3.7632   94.172   2.1008   87.670   2.1462 6.502106 3.003283 
1 1 1   18   13   24 o   46.478   1.8498   21.822   1.2110   24.770   2.4914   19.034   2.3562   49.551   2.5140   43.405   2.7142 6.145424 3.699614 
1 1 1   18   13   25 o   52.496   1.4015   27.370   1.0254   24.029   1.8155   31.706   2.3562   48.884   1.8570   56.109   2.0997 -7.225262 2.803054 
1 1 1   18   13   26 o   36.489   2.0610   13.465   1.0572   14.693   2.3040   12.423   1.9538   37.995   3.0320   34.983   2.7925 3.011814 4.121991 
1 1 1   18   13   27 o   13.727   3.5926   1.3035   0.9577   2.3347   1.4254  -0.8079   2.9184   14.829   4.4521   12.625   5.6395 2.204636 7.185110 
1 1 1   18   13   28 o   42.713   2.0331   19.011   1.1912   13.799   2.3808   24.229   2.3839   36.609   3.2516   48.817   2.4416 -12.20747 4.066279 
1 1 1   18   13   29 o   68.884   1.5140   48.072   1.4719   43.509   2.8416   52.977   3.0536   65.483   2.1697   72.285   2.1122 -6.801781 3.028016 
1 1 1   18   13   30 o   14.183   3.6385   1.8525   0.9142   1.1428   1.5391   2.8907   2.2518   11.930   4.5801   16.436   5.6549 -4.505525 7.277022 
1 1 1   18   13   31 o   14.874   4.1015   1.8684   1.1735   2.2272   1.7664   1.1581   3.4959   14.518   5.0072   15.229   6.4974 -0.7110910 8.202956 
1 1 1   18   13   32 o   15.582   3.6449   2.3663   1.0681   3.8431   1.6435  -0.3748   3.0505   18.387   4.4997   12.778   5.7352 5.609452 7.289740 
1 1 1   18   13   33 o   22.792   2.8052   5.7586   0.8625   5.1825   1.8831   6.2454   1.5913   21.283   4.5562   24.302   3.2740 -3.019741 5.610500 
1 1 1   18   13   34 o   51.989   1.8327   27.860   1.3351   23.593   2.4207   33.107   2.9768   47.636   2.5409   56.342   2.6417 -8.706120 3.665319 
1 1 1   18   13   35 o   19.975   3.3862   4.7373   0.9475   6.1102   2.0736   3.5819   1.7449   22.718   4.7209   17.232   4.8557 5.486084 6.772331 
1 1 1   18   13   36 o   17.980   3.7049   4.0623   1.0251   2.9553   1.9907   5.2378   2.1135   15.486   5.3180   20.473   5.1600 -4.987193 7.409895 
1 1 1   18   13   37 o   25.919   4.3510   9.7029   1.5618   7.3236   4.3715   11.025   2.4299   20.668   7.7802   31.170   3.8979 -10.50176 8.701985 
1 1 1   18   14    0 o  319.727   3.0355  1019.93   13.596  1087.99   30.084  963.821   24.806  329.355   4.5671  310.099   3.9997 19.25531 6.070966 
1 1 1   18   14    1 o  112.482   1.4551  126.454   2.3102  139.005   4.7923  114.773   4.4605  117.865   2.0330  107.098   2.0824 10.76654 2.910252 
1 1 1   18   14    2 o  164.238   1.7878  269.467   4.1379  280.805   8.7982  259.400   7.8121  167.487   2.6265  160.989   2.4263 6.498215 3.575687 
1 1 1   18   14    3 o  183.172   1.9672  334.687   5.0791  301.209   9.5754  372.504   10.816  173.454   2.7602  192.890   2.8038 -19.43521 3.934475 
1 1 1   18   14    4 o   15.214   2.8721   2.3789   0.6660   1.2810   1.3732   3.4130   1.2933   12.301   4.3976   18.126   3.6955 -5.825137 5.744203 
1 1 1   18   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   14    6 o  156.115   3.3255   0.0000   0.0000  ?   ?   244.101   10.383  ?   ?   156.115   3.3255      ?      ? 
1 1 1   18   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   14    8 o   18.162   3.0914   3.4409   0.7855   3.1519   1.5483   3.7386   1.5944   17.392   4.4363   18.932   4.3067 -1.539600 6.182879 
1 1 1   18   14    9 o   56.321   1.2820   31.649   1.0170   33.485   2.1780   30.041   1.9077   57.848   1.8826   54.795   1.7408 3.052837 2.564048 
1 1 1   18   14   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   14   11 o  166.606   2.7971   0.0000   0.0000  ?   ?   278.007   9.3204  ?   ?   166.606   2.7971      ?      ? 
1 1 1   18   14   12 f   77.204   1.2549   59.540   1.3595   48.703   2.5713   71.697   2.8846   69.762   1.8429   84.647   1.7039 -14.88545 2.509883 
1 1 1   18   14   13 o  272.225   3.6252   0.0000   0.0000  ?   ?   743.552   19.738  ?   ?   272.225   3.6252      ?      ? 
1 1 1   18   14   14 o   25.666   2.5534   6.9359   0.8459   5.4405   1.9261   8.1070   1.5084   22.888   4.3645   28.443   2.6515 -5.555918 5.106780 
1 1 1   18   14   15 o  190.649   3.8616   0.0000   0.0000  ?   ?   365.426   14.724  ?   ?   190.649   3.8616      ?      ? 
1 1 1   18   14   16 o   49.533   1.4607   25.140   0.9899   18.079   1.9968   32.081   1.9630   42.465   2.3511   56.601   1.7341 -14.13586 2.921450 
1 1 1   18   14   17 o   67.668   1.3493   45.747   1.2879   41.982   2.4422   49.948   2.7249   64.732   1.8864   70.604   1.9297 -5.871544 2.698557 
1 1 1   18   14   18 f  109.706   1.5503  120.000   2.3456  126.416   5.4743  115.191   4.1042  112.215   2.4392  107.198   1.9143 5.017464 3.100690 
1 1 1   18   14   19 o   72.731   1.3880   53.111   1.4250   50.749   2.8969   55.397   2.8047   71.130   2.0363   74.332   1.8866 -3.201927 2.775968 
1 1 1   18   14   20 o   19.936   3.1115   4.1638   0.8816   2.8047   1.7510   5.5419   1.7756   16.476   4.9321   23.396   3.7947 -6.920174 6.223017 
1 1 1   18   14   21 o   65.022   1.3721   42.270   1.2551   36.121   2.3593   49.259   2.6819   59.986   1.9665   70.059   1.9140 -10.07257 2.744207 
1 1 1   18   14   22 o   89.988   1.4326   80.972   1.8148   89.162   3.9199   73.912   3.3792   94.194   2.0807   85.783   1.9696 8.410614 2.865116 
1 1 1   18   14   23 o   52.205   1.5964   27.428   1.1780   26.241   2.3378   28.634   2.3747   51.061   2.2892   53.348   2.2256 -2.286888 3.192780 
1 1 1   18   14   24 o   70.138   1.3916   49.356   1.3776   45.714   2.6266   53.373   2.8969   67.428   1.9477   72.849   1.9883 -5.421089 2.783301 
1 1 1   18   14   25 o   35.976   1.8640   13.017   0.9129   13.615   2.1995   12.592   1.5606   36.615   3.0036   35.337   2.2081 1.277927 3.727921 
1 1 1   18   14   26 o   55.397   1.5426   30.927   1.2005   30.087   2.2333   31.903   2.5958   54.619   2.0445   56.176   2.3104 -1.557789 3.085135 
1 1 1   18   14   27 o   95.635   1.6349   92.522   2.1963   90.796   4.0950   94.519   4.7370   94.752   2.1609   96.519   2.4539 -1.766808 3.269754 
1 1 1   18   14   28 o  103.717   1.6970  109.334   2.4809  109.019   5.1978  109.621   4.7462  103.496   2.5111  103.939   2.2832 -0.4428787 3.393915 
1 1 1   18   14   29 o   34.011   2.1833   12.197   1.0099   15.907   2.0183   8.4818   2.0214   39.470   2.5568   28.553   3.5397 10.91692 4.366507 
1 1 1   18   14   30 o   29.877   2.2100   9.2814   0.9273   8.5832   1.9231   9.9318   1.7910   28.711   3.3490   31.043   2.8846 -2.332363 4.420051 
1 1 1   18   14   31 o   41.145   2.0961   17.507   1.2156   15.842   2.2886   19.394   2.5928   39.085   2.9278   43.205   3.0005 -4.120491 4.192281 
1 1 1   18   14   32 o   40.635   1.9498   17.057   1.1122   17.891   2.4238   16.349   2.0552   41.463   2.9229   39.807   2.5814 1.655548 3.899603 
1 1 1   18   14   33 f   50.393   1.8603   26.329   1.3231   28.112   2.7832   24.714   2.5221   51.982   2.6771   48.804   2.5839 3.177608 3.720675 
1 1 1   18   14   34 o   21.582   3.3074   5.4248   0.9793   6.3959   2.1012   4.5773   1.8340   23.454   4.6446   19.710   4.7099 3.744837 6.614831 
1 1 1   18   14   35 o   17.914   3.8547   3.9855   1.0634   4.2209   2.1596   3.7571   2.0951   18.407   5.4707   17.422   5.4319 0.9854393 7.709369 
1 1 1   18   14   36 o   15.174   3.8445   2.7969   1.0461   2.8692   1.9446   2.7126   2.2641   15.297   5.2558   15.050   5.6122 0.2462702 7.688953 
1 1 1   18   15    0 o  172.885   1.9125  297.136   4.6466  262.404   8.5524  338.454   10.174  161.904   2.6412  183.866   2.7668 -21.96162 3.825074 
1 1 1   18   15    1 o   88.052   1.4087   77.651   1.7507   75.307   3.5912   79.881   3.4161   86.752   2.0698   89.352   1.9116 -2.600075 2.817483 
1 1 1   18   15    2 o  272.846   2.6146  745.832   10.081  753.023   20.678  738.990   19.673  274.118   3.7717  271.575   3.6220 2.543488 5.229207 
1 1 1   18   15    3 o   73.423   2.2593   0.0000   0.0000  ?   ?    53.950   3.3178  ?   ?    73.423   2.2593      ?      ? 
1 1 1   18   15    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15    5 o  128.841   2.0762  167.593   3.7370  187.739   7.2192  145.972   7.7476  136.951   2.6357  120.731   3.2086 16.21949 4.152346 
1 1 1   18   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15    7 o   33.250   2.4129   10.735   1.0995   15.335   2.6665   7.5080   1.8708   39.125   3.4077   27.375   3.4170 11.74917 4.825805 
1 1 1   18   15    8 o  106.608   1.4689  113.439   2.2084  121.114   4.6848  106.595   4.1779  110.008   2.1293  103.208   2.0240 6.799973 2.937788 
1 1 1   18   15    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15   10 o   62.125   1.8469   0.0000   0.0000  ?   ?    38.621   2.2948  ?   ?    62.125   1.8469      ?      ? 
1 1 1   18   15   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15   12 o  109.756   1.8893   0.0000   0.0000  ?   ?   120.567   4.1472  ?   ?   109.756   1.8893      ?      ? 
1 1 1   18   15   13 o   94.383   1.3934   88.356   1.8384   98.875   4.1472   79.979   3.3024   99.376   2.0866   89.389   1.8472 9.987236 2.786772 
1 1 1   18   15   14 o   84.234   1.5623   71.061   1.8404   88.000   3.9014   55.935   3.4836   93.744   2.0809   74.725   2.3310 19.01889 3.124681 
1 1 1   18   15   15 o   10.247   4.1006   0.0000   0.0000  ?   ?    0.5130   1.2718  ?   ?    10.247   4.1006      ?      ? 
1 1 1   18   15   16 o  179.861   2.0574  324.821   5.2325  316.139   10.353  333.693   10.580  177.429   2.9174  182.293   2.9019 -4.863327 4.114890 
1 1 1   18   15   17 o   43.579   1.5608   19.481   0.9262   15.830   2.0275   22.552   1.7050   39.713   2.5527   47.445   1.7968 -7.731682 3.121666 
1 1 1   18   15   18 o   94.772   1.4205   89.283   1.8739   97.797   4.2854   82.667   3.3300   98.729   2.1703   90.814   1.8334 7.914658 2.841072 
1 1 1   18   15   19 o   11.701   2.8969   0.5649   0.6731  -0.9523   1.1520   2.6972   1.6189   7.2675   3.3598   16.134   4.7201 -8.866268 5.793785 
1 1 1   18   15   20 o   90.932   1.4149   83.331   1.8040   77.832   3.8001   88.301   3.4345   88.037   2.1582   93.827   1.8302 -5.789604 2.829776 
1 1 1   18   15   21 o   64.672   1.4241   41.864   1.2983   38.790   2.4453   45.343   2.7679   62.156   1.9671   67.188   2.0598 -5.031975 2.848185 
1 1 1   18   15   22 o   11.017   3.0347   0.7317   0.6824   0.3226   1.2657   1.2104   1.4807   9.7776   4.0226   12.257   4.5449 -2.479353 6.069430 
1 1 1   18   15   23 o   66.149   1.3957   44.253   1.2942   49.364   2.5313   38.907   2.6481   70.109   1.8053   62.189   2.1290 7.919289 2.791387 
1 1 1   18   15   24 o   43.590   1.7049   19.717   1.0045   15.286   2.1903   23.470   1.8555   38.867   2.8178   48.312   1.9203 -9.445675 3.409883 
1 1 1   18   15   25 o   31.684   2.3295   10.848   0.9483   13.630   1.6927   7.3021   2.1565   36.742   2.3035   26.626   4.0497 10.11540 4.658933 
1 1 1   18   15   26 o   29.364   2.5790   8.8646   1.0694   9.6215   2.2118   8.1562   2.0705   30.584   3.6160   28.145   3.6783 2.438692 5.158067 
1 1 1   18   15   27 o   54.041   1.4587   29.578   1.1110   30.791   2.1565   28.290   2.2917   55.216   1.9528   52.867   2.1674 2.349743 2.917412 
1 1 1   18   15   28 o   51.868   1.5818   27.296   1.1589   27.120   2.3777   27.464   2.2610   51.684   2.3003   52.053   2.1718 -0.3693123 3.163553 
1 1 1   18   15   29 o   8.8535   2.9867  -2.3883   1.0254  -1.9231   1.8155  -2.9921   2.3562   8.4856   4.0112   9.2214   4.4263 -0.7358427 5.973424 
1 1 1   18   15   30 o   32.310   2.3065   10.797   1.0472   9.7106   1.9261   12.091   2.2948   30.584   3.1490   34.036   3.3711 -3.452593 4.613065 
1 1 1   18   15   31 o   51.409   1.6331   27.029   1.1861   28.803   2.4515   25.365   2.2979   53.041   2.3109   49.777   2.3082 3.264301 3.266179 
1 1 1   18   15   32 o   27.819   2.9084   8.6796   1.0477   10.236   1.9046   6.7768   2.3286   31.315   3.0411   24.324   4.9585 6.990795 5.816804 
1 1 1   18   15   33 o   39.357   1.9203   16.125   1.0613   16.647   2.2979   15.676   1.9722   39.845   2.8835   38.870   2.5370 0.9753113 3.840681 
1 1 1   18   15   34 o   62.720   1.6689   40.816   1.4669   40.848   2.7279   40.778   3.1734   62.924   2.1676   62.515   2.5381 0.4093132 3.337736 
1 1 1   18   15   35 o   11.948   3.5804   0.2849   1.1421   1.7879   1.9384  -1.8708   2.7802   13.300   5.1322   10.596   4.9938 2.703522 7.160875 
1 1 1   18   15   36 o   19.674   3.3124   4.7271   0.9159   3.9352   1.8985   5.4651   1.7695   17.726   5.0876   21.622   4.2431 -3.896210 6.624760 
1 1 1   18   16    0 o  251.863   2.4951  635.310   8.8793  644.785   18.278  626.359   17.268  253.679   3.6027  250.048   3.4529 3.631088 4.990150 
1 1 1   18   16    1 o   41.045   2.4811   0.0000   0.0000  ?   ?    16.862   2.0367  ?   ?    41.045   2.4811      ?      ? 
1 1 1   18   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   16    4 o  121.582   1.9229  147.803   3.3023  154.574   6.8628  141.524   6.3652  124.261   2.7615  118.904   2.6766 5.357155 3.845764 
1 1 1   18   16    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   16    6 o   87.392   1.3834   75.803   1.6958   90.974   3.7263   63.133   3.1119   95.351   1.9540   79.432   1.9589 15.91962 2.766818 
1 1 1   18   16    7 o   70.426   1.2660   49.677   1.2573   48.353   2.6020   50.915   2.4330   69.515   1.8715   71.337   1.7053 -1.821587 2.531923 
1 1 1   18   16    8 o   64.254   1.3116   41.340   1.1868   40.762   2.4945   41.865   2.2641   63.823   1.9542   64.685   1.7501 -0.8621330 2.623291 
1 1 1   18   16    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   16   10 o   49.118   1.3479   24.515   0.9160   19.092   1.8586   29.786   1.8063   43.675   2.1277   54.561   1.6553 -10.88662 2.695796 
1 1 1   18   16   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   16   12 o   92.269   2.1508   0.0000   0.0000  ?   ?    85.239   3.9690  ?   ?    92.269   2.1508      ?      ? 
1 1 1   18   16   13 o   94.069   2.5276   0.0000   0.0000  ?   ?    88.658   4.7555  ?   ?    94.069   2.5276      ?      ? 
1 1 1   18   16   14 o   37.472   2.5947   0.0000   0.0000  ?   ?    14.076   1.9446  ?   ?    37.472   2.5947      ?      ? 
1 1 1   18   16   15 o  225.165   3.2416   0.0000   0.0000  ?   ?   509.454   14.598  ?   ?   225.165   3.2416      ?      ? 
1 1 1   18   16   16 o   79.322   1.4378   62.545   1.5904   47.892   2.9030   80.299   3.5174   69.124   2.0999   89.519   1.9646 -20.39462 2.875622 
1 1 1   18   16   17 o  113.122   1.6120  128.374   2.5783  129.804   5.2378  126.987   5.0780  113.739   2.3025  112.505   2.2568 1.233475 3.224089 
1 1 1   18   16   18 o  141.255   1.7331  200.328   3.4554  198.485   6.6539  202.319   7.1885  140.600   2.3663  141.909   2.5328 -1.309616 3.466148 
1 1 1   18   16   19 o   97.415   1.4587   95.152   2.0080   99.972   4.1411   90.615   3.8984   99.805   2.0746   95.024   2.0513 4.781769 2.917442 
1 1 1   18   16   20 o   44.021   1.4324   19.458   0.8822   15.409   1.6742   23.968   1.8647   39.169   2.1372   48.872   1.9077 -9.702843 2.864775 
1 1 1   18   16   21 o   95.540   1.4994   91.838   2.0223   88.034   4.1165   95.511   3.9752   93.575   2.1995   97.505   2.0384 -3.929756 2.998875 
1 1 1   18   16   22 o   81.631   1.4944   66.624   1.7168   75.347   3.7110   59.114   3.1949   86.571   2.1433   76.692   2.0829 9.878769 2.988721 
1 1 1   18   16   23 o   37.718   1.6947   14.485   0.8887   12.709   1.8862   16.067   1.6804   35.475   2.6585   39.960   2.1026 -4.484966 3.389441 
1 1 1   18   16   24 o   35.600   1.7637   12.768   0.8745   12.497   1.5790   13.105   1.9599   35.211   2.2422   35.990   2.7229 -0.7790794 3.527304 
1 1 1   18   16   25 o   54.828   1.6141   30.348   1.2410   24.696   2.3624   36.603   2.6143   49.426   2.3898   60.230   2.1702 -10.80397 3.228168 
1 1 1   18   16   26 o   37.706   1.5988   14.432   0.8483   15.593   1.6620   13.222   1.7326   39.287   2.1151   36.124   2.3981 3.163139 3.197631 
1 1 1   18   16   27 o   61.275   1.5395   38.438   1.3125   46.089   2.6173   30.741   2.6327   67.539   1.9376   55.011   2.3929 12.52812 3.079014 
1 1 1   18   16   28 o   44.120   1.5625   19.682   0.9702   21.022   2.0920   18.524   1.8094   45.488   2.2995   42.752   2.1162 2.736122 3.125079 
1 1 1   18   16   29 o   15.240   3.9224   2.0283   1.1225   2.9614   1.7172   0.2673   3.2410   16.371   4.8809   14.108   6.1414 2.263406 7.844781 
1 1 1   18   16   30 o   74.778   1.6171   56.797   1.7003   62.527   3.7048   51.935   3.1427   78.189   2.3692   71.367   2.2017 6.821281 3.234285 
1 1 1   18   16   31 o   16.691   3.6181   3.1233   0.9684   1.9692   1.8616   4.3745   2.0183   13.987   5.1083   19.395   5.1252 -5.408642 7.236223 
1 1 1   18   16   32 o   24.042   3.1310   6.2499   0.9823   8.1715   2.5129   5.0166   1.6128   26.759   4.8760   21.324   3.9289 5.434713 6.261964 
1 1 1   18   16   33 o   61.818   1.6879   38.471   1.3997   45.481   3.6035   34.019   2.2886   65.985   2.7305   57.651   1.9849 8.333775 3.375740 
1 1 1   18   16   34 o   33.782   2.9657   12.897   1.3848   16.472   2.8846   9.5969   2.6634   38.707   3.7262   28.856   4.6150 9.850653 5.931486 
1 1 1   18   16   35 o   15.403   3.9928   2.7527   1.0968   4.0182   2.7218   1.8985   1.8371   17.478   6.1969   13.328   5.0365 4.149977 7.985518 
1 1 1   18   16   36 o   15.504   4.0505   2.3522   1.3959  -1.3210   3.9782   4.3377   2.1504   12.701   5.9821   18.307   5.4627 -5.606305 8.101078 
1 1 1   18   17    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   17    2 o  209.811   2.2101  440.438   6.5519  457.024   13.541  424.891   12.693  213.630   3.1693  205.991   3.0811 7.638992 4.420156 
1 1 1   18   17    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   17    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   17    5 o  230.561   2.3017  530.520   7.4522  561.242   16.257  504.517   13.759  236.679   3.4344  224.443   3.0652 12.23534 4.603355 
1 1 1   18   17    6 o   74.798   1.3180   56.035   1.3921   53.738   2.8232   58.270   2.7464   73.283   1.9262   76.313   1.7994 -3.030212 2.635942 
1 1 1   18   17    7 o  169.523   2.6811  287.763   9.0900  287.763   9.0900  ?   ?   169.523   2.6811  ?   ?       ?      ? 
1 1 1   18   17    8 o  234.515   2.3209  551.112   7.6968  542.143   15.338  560.145   15.449  232.598   3.2972  236.432   3.2671 -3.834641 4.641737 
1 1 1   18   17    9 o  125.425   2.1590   0.0000   0.0000  ?   ?   157.461   5.4159  ?   ?   125.425   2.1590      ?      ? 
1 1 1   18   17   10 o  109.489   2.1169   0.0000   0.0000  ?   ?   119.998   4.6356  ?   ?   109.489   2.1169      ?      ? 
1 1 1   18   17   11 o   51.967   1.7793   0.0000   0.0000  ?   ?    27.027   1.8493  ?   ?    51.967   1.7793      ?      ? 
1 1 1   18   17   12 o   28.844   1.6592   8.1163   0.6609   10.813   1.5790   6.1747   1.1366   32.857   2.4029   24.830   2.2888 8.026325 3.318485 
1 1 1   18   17   13 o   52.026   2.0104   27.178   1.4604   26.714   3.1979   27.568   2.6880   51.604   3.0986   52.448   2.5625 -0.8446465 4.020899 
1 1 1   18   17   14 o   66.232   1.9736   0.0000   0.0000  ?   ?    43.939   2.6143  ?   ?    66.232   1.9736      ?      ? 
1 1 1   18   17   15 o   12.341   3.0679   1.3046   0.6742   0.7680   1.5575   1.7142   1.1889   11.590   4.5703   13.091   4.0938 -1.501330 6.135742 
1 1 1   18   17   16 o  136.130   1.8177  185.895   3.4974  178.916   6.8168  193.247   7.1823  133.512   2.5529  138.749   2.5883 -5.236862 3.635410 
1 1 1   18   17   17 o   67.189   1.4527   45.257   1.3784   45.939   2.8570   44.621   2.6634   67.673   2.1109   66.706   1.9964 0.9668579 2.905391 
1 1 1   18   17   18 o   40.940   1.6783   16.806   0.9699   18.364   2.0214   15.369   1.8647   42.762   2.3635   39.118   2.3834 3.643749 3.356603 
1 1 1   18   17   19 o   52.142   1.3499   27.004   0.9441   28.739   2.3685   25.854   1.5698   53.492   2.2139   50.793   1.5453 2.698994 2.699863 
1 1 1   18   17   20 o   86.052   1.3831   74.261   1.6812   71.535   3.2440   77.193   3.4898   84.420   1.9214   87.684   1.9900 -3.263527 2.766164 
1 1 1   18   17   21 o   52.925   1.3858   28.189   1.0341   29.832   2.0306   26.484   2.1074   54.511   1.8626   51.339   2.0524 3.171982 2.771559 
1 1 1   18   17   22 o   11.694   3.4629   0.2866   0.9104   0.8479   1.3978  -0.7619   2.6112   11.240   4.3538   12.148   5.3861 -0.9078817 6.925732 
1 1 1   18   17   23 o   31.559   2.1357   10.139   0.9171   9.7843   2.1535   10.402   1.5974   31.010   3.4722   32.108   2.4876 -1.098179 4.271379 
1 1 1   18   17   24 o   48.767   1.7532   24.590   1.1677   19.268   2.4852   29.307   2.2026   43.591   2.8506   53.943   2.0416 -10.35162 3.506342 
1 1 1   18   17   25 o   40.093   1.5790   16.168   0.8917   18.272   1.9077   14.322   1.6742   42.530   2.2428   37.656   2.2231 4.873924 3.157899 
1 1 1   18   17   26 o   11.399   3.3762   0.1840   0.9444  -0.9646   2.1873   1.0568   1.6620   10.626   4.8084   12.171   4.7406 -1.544909 6.752361 
1 1 1   18   17   27 o   36.599   1.8624   13.685   0.9548   13.256   2.0490   14.061   1.7879   36.001   2.8458   37.196   2.4033 -1.195843 3.724869 
1 1 1   18   17   28 o   29.271   2.3814   8.9137   0.9775   8.2145   2.0398   9.5570   1.8770   28.081   3.6320   30.460   3.0810 -2.379353 4.762800 
1 1 1   18   17   29 o   23.453   2.9336   5.7632   0.9281   8.5494   2.2211   3.7632   1.5944   28.473   3.9002   18.432   4.3831 10.04128 5.867170 
1 1 1   18   17   30 o   57.312   1.8602   33.904   1.4998   38.163   3.0228   29.709   2.9768   60.987   2.4783   53.637   2.7749 7.349957 3.720480 
1 1 1   18   17   31 o   51.919   1.6435   27.718   1.2014   26.299   2.4852   29.046   2.3255   50.552   2.4581   53.286   2.1821 -2.734116 3.286944 
1 1 1   18   17   32 o   24.131   2.9453   6.3602   0.9689   5.6463   1.7203   7.2806   2.2180   22.915   3.7537   25.346   4.5397 -2.430902 5.890576 
1 1 1   18   17   33 o   49.325   1.7051   25.207   1.1880   26.776   2.3931   23.661   2.3593   50.891   2.3512   47.758   2.4700 3.132736 3.410156 
1 1 1   18   17   34 o   36.133   2.0797   13.877   1.0544   13.535   2.2456   14.180   1.9876   35.553   3.1582   36.714   2.7069 -1.161068 4.159472 
1 1 1   18   17   35 o   17.852   3.5721   4.0248   0.9799   4.8261   1.6435   2.8416   2.4269   20.351   4.1815   15.353   5.7926 4.997972 7.144182 
1 1 1   18   17   36 o   12.573   3.8846   0.0276   1.4095  -2.6604   2.7341   2.8877   2.9092   9.7553   4.7033   15.391   6.1839 -5.635445 7.769297 
1 1 1   18   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   18    3 o   80.583   1.6282   66.233   1.7507   58.454   4.1656   71.872   3.0198   76.410   2.7258   84.756   1.7814 -8.346146 3.256336 
1 1 1   18   18    4 f  116.520   1.3934  135.068   2.2783  147.041   5.0196  125.116   4.1718  121.217   2.0705  111.823   1.8654 9.394073 2.786867 
1 1 1   18   18    5 o   35.379   1.4400   12.484   0.7150   15.025   1.5299   10.254   1.3425   38.749   1.9741   32.010   2.0970 6.738979 2.879959 
1 1 1   18   18    6 o  130.267   1.5069  167.355   2.7202  191.871   6.3836  149.152   4.7401  138.449   2.3054  122.085   1.9413 16.36416 3.013894 
1 1 1   18   18    7 o  169.876   1.8514  288.892   4.4451  285.708   8.6876  292.227   9.1023  168.922   2.5715  170.830   2.6641 -1.908279 3.702731 
1 1 1   18   18    8 o  134.597   2.2287   0.0000   0.0000  ?   ?   181.343   5.9996  ?   ?   134.597   2.2287      ?      ? 
1 1 1   18   18    9 o   89.688   1.3272   80.502   1.6835   80.508   3.3700   80.496   3.3638   89.692   1.8786   89.685   1.8754 0.6729126E-02 2.654491 
1 1 1   18   18   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   18   11 o   44.473   1.3950   19.828   0.8745   19.132   1.8094   20.478   1.6927   43.715   2.0696   45.231   1.8712 -1.515934 2.790036 
1 1 1   18   18   12 o  116.360   1.5642  135.292   2.5646  141.960   5.4651  129.396   4.8323  119.049   2.2953  113.672   2.1255 5.377068 3.128306 
1 1 1   18   18   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   18   14 o   88.994   1.7415   0.0000   0.0000  ?   ?    79.313   3.0996  ?   ?    88.994   1.7415      ?      ? 
1 1 1   18   18   15 o  179.706   2.7975   0.0000   0.0000  ?   ?   324.286   10.055  ?   ?   179.706   2.7975      ?      ? 
1 1 1   18   18   16 o  120.902   1.5627  146.415   2.6678  135.205   5.1364  158.530   5.5511  116.094   2.2122  125.711   2.2079 -9.616867 3.125446 
1 1 1   18   18   17 o   36.192   1.5117   13.142   0.7704   13.136   1.4623   13.148   1.6282   36.190   2.0203   36.194   2.2492 -0.4154205E-02 3.023311 
1 1 1   18   18   18 o   61.967   1.3242   38.563   1.1569   39.767   2.2395   37.276   2.3931   62.978   1.7780   60.956   1.9630 2.022228 2.648485 
1 1 1   18   18   19 o   91.212   1.3875   83.671   1.7844   78.115   3.6250   89.057   3.5144   88.208   2.0548   94.216   1.8650 -6.008507 2.774983 
1 1 1   18   18   20 o   62.261   1.3616   38.834   1.1912   32.388   2.2548   46.052   2.5252   56.789   1.9853   67.734   1.8641 -10.94505 2.723249 
1 1 1   18   18   21 o   71.196   1.4743   51.056   1.4796   47.450   3.0044   54.556   2.9153   68.695   2.1868   73.696   1.9779 -5.000778 2.948588 
1 1 1   18   18   22 o   37.041   1.9642   13.854   1.0223   16.352   2.1443   11.578   1.9538   40.245   2.6640   33.837   2.8871 6.408424 3.928393 
1 1 1   18   18   23 o   44.807   1.4492   20.165   0.9133   20.862   1.9630   19.559   1.7080   45.514   2.1565   44.100   1.9365 1.413704 2.898379 
1 1 1   18   18   24 o   60.570   1.4637   36.939   1.2520   40.071   2.5897   34.007   2.4238   63.057   2.0535   58.083   2.0865 4.974236 2.927488 
1 1 1   18   18   25 o   56.294   1.5583   32.792   1.1766   27.574   2.7095   36.796   2.0797   52.125   2.5990   60.464   1.7198 -8.338299 3.116528 
1 1 1   18   18   26 f   49.383   1.7604   24.784   1.2288   23.716   2.4453   25.863   2.4699   48.300   2.5314   50.466   2.4471 -2.166245 3.520817 
1 1 1   18   18   27 o   55.471   1.4697   30.721   1.1384   36.901   2.5958   25.894   2.0275   60.347   2.1508   50.596   2.0037 9.751492 2.939453 
1 1 1   18   18   28 o   44.150   1.9178   20.103   1.1782   21.556   2.1995   18.426   2.5375   45.997   2.3910   42.302   2.9992 3.694653 3.835617 
1 1 1   18   18   29 o   36.146   2.0812   13.453   1.0606   11.993   2.0122   15.080   2.2426   34.075   2.9525   38.218   2.9339 -4.142693 4.162382 
1 1 1   18   18   30 o   18.236   3.1339   3.7672   0.7936   3.3147   1.8309   4.1134   1.4008   17.052   5.0295   19.420   3.7402 -2.367445 6.267786 
1 1 1   18   18   31 o   40.073   2.2673   16.864   1.2818   18.088   2.5559   15.633   2.5713   41.610   3.0712   38.536   3.3362 3.074200 4.534609 
1 1 1   18   18   32 o   14.761   3.6396   2.1342   0.8726   4.2394   2.4515   0.9708   1.3548   18.570   5.8901   10.953   4.2772 7.617785 7.279279 
1 1 1   18   18   33 o   21.371   3.5719   5.4682   1.0406   5.4221   2.4607   5.5019   1.8033   20.791   5.7347   21.950   4.2598 -1.158112 7.143729 
1 1 1   18   18   34 o   21.909   3.8829   6.0717   1.2577   3.9137   2.5559   8.1623   2.4760   17.566   6.0265   26.253   4.8979 -8.687284 7.765846 
1 1 1   18   18   35 o   15.720   4.1572   2.9688   1.2886   3.9782   2.4699   1.8678   2.6941   17.388   5.9249   14.052   5.8331 3.336371 8.314432 
1 1 1   18   18   36 o   12.358   3.8377   0.1997   1.3690  -2.8109   3.8861   1.8371   2.1135   11.525   5.5679   13.191   5.2830 -1.666671 7.675447 
1 1 1   18   19    0 o   30.886   1.7435   9.3106   0.7405   11.452   1.8033   7.8182   1.2564   33.822   2.6658   27.950   2.2477 5.872402 3.486907 
1 1 1   18   19    1 o   71.459   1.1907   50.615   1.1865   56.064   2.7003   46.344   2.1166   74.856   1.8037   68.063   1.5549 6.792847 2.381355 
1 1 1   18   19    2 o   73.471   1.1646   53.890   1.2040   55.969   2.5835   52.076   2.2548   74.793   1.7271   72.149   1.5626 2.644203 2.329117 
1 1 1   18   19    3 o  123.819   1.4682  152.521   2.5536  139.887   4.6940  167.596   5.6003  118.232   1.9851  129.405   2.1638 -11.17284 2.936452 
1 1 1   18   19    4 o   27.702   1.7103   7.7277   0.6518   7.3390   1.4807   8.0333   1.1643   27.072   2.7347   28.332   2.0547 -1.260015 3.420624 
1 1 1   18   19    5 o  194.305   1.9433  376.018   5.2956  406.038   11.683  351.129   9.6860  201.344   2.9012  187.267   2.5862 14.07787 3.886534 
1 1 1   18   19    6 o  128.492   1.5568  165.574   2.8209  151.145   5.6433  179.995   5.6402  122.879   2.2963  134.105   2.1029 -11.22614 3.113693 
1 1 1   18   19    7 o  164.785   1.7287  270.866   4.0126  251.888   7.5141  292.614   8.6108  158.620   2.3686  170.950   2.5185 -12.33006 3.457327 
1 1 1   18   19    8 o  117.818   1.5193  138.159   2.5136  150.921   5.5173  127.479   4.6172  122.782   2.2468  112.855   2.0456 9.927345 3.038537 
1 1 1   18   19    9 o  226.147   2.3611  512.687   7.5498  525.530   15.348  500.253   14.859  228.932   3.3520  223.363   3.3263 5.568634 4.722298 
1 1 1   18   19   10 o   95.038   1.8538   0.0000   0.0000  ?   ?    90.406   3.5236  ?   ?    95.038   1.8538      ?      ? 
1 1 1   18   19   11 o  166.552   2.6072   0.0000   0.0000  ?   ?   277.967   8.6845  ?   ?   166.552   2.6072      ?      ? 
1 1 1   18   19   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   19   13 o   79.214   1.2971   62.751   1.4500   56.810   2.7894   69.181   3.0198   75.314   1.8518   83.113   1.8167 -7.799019 2.594126 
1 1 1   18   19   14 o   52.927   1.3194   28.048   0.9871   29.172   2.0214   26.975   1.9292   53.962   1.8729   51.892   1.8589 2.070610 2.638816 
1 1 1   18   19   15 o   36.971   1.7145   13.934   0.8756   11.455   1.8432   16.177   1.6681   33.772   2.7289   40.170   2.0763 -6.397980 3.428999 
1 1 1   18   19   16 o   15.523   2.9040   2.5251   0.6468   2.5221   1.2534   2.5283   1.3363   15.503   4.0124   15.543   4.1993 -0.4024792E-01 5.808042 
1 1 1   18   19   17 o   76.616   1.3322   58.753   1.4303   60.245   3.1273   57.496   2.6358   77.496   2.0177   75.737   1.7401 1.758553 2.664408 
1 1 1   18   19   18 o   73.734   1.2992   54.331   1.3457   57.511   2.9307   51.631   2.4883   75.710   1.9355   71.759   1.7338 3.951004 2.598486 
1 1 1   18   19   19 o   42.577   1.6203   18.256   0.9718   17.520   2.0152   18.942   1.8770   41.734   2.4144   43.420   2.1614 -1.686195 3.240507 
1 1 1   18   19   20 o   63.907   1.3358   40.694   1.1990   46.790   2.6358   35.608   2.1995   68.258   1.9307   59.556   1.8466 8.701668 2.671650 
1 1 1   18   19   21 f   45.241   1.4536   20.762   0.9179   17.627   1.8831   23.743   1.7910   41.855   2.2496   48.627   1.8416 -6.771172 2.907215 
1 1 1   18   19   22 o   50.623   1.3761   25.773   0.9840   25.495   2.0183   26.038   1.9200   50.348   2.0044   50.899   1.8861 -0.5506897 2.752234 
1 1 1   18   19   23 o   50.665   1.4295   25.550   0.9970   28.047   2.3654   23.731   1.7234   52.742   2.2425   48.589   1.7734 4.152767 2.858982 
1 1 1   18   19   24 o   52.397   1.7394   27.694   1.2800   33.042   2.7279   22.966   2.4115   57.167   2.3859   47.627   2.5317 9.539742 3.478786 
1 1 1   18   19   25 f   31.481   1.9323   10.076   0.8568   9.9717   1.6251   10.193   1.8125   31.335   2.5931   31.627   2.8654 -0.2919960 3.864569 
1 1 1   18   19   26 o   20.117   3.6486   4.5062   1.0437   4.4022   2.1443   4.6049   2.0337   19.861   5.2985   20.373   5.0176 -0.5117683 7.297252 
1 1 1   18   19   27 o   11.742   3.4281  -0.1314   1.0188  -2.0705   1.9538   1.9814   2.1289   8.8076   4.1623   14.676   5.4482 -5.868613 6.856160 
1 1 1   18   19   28 o   44.459   1.6840   20.158   1.0583   19.572   2.1258   20.739   2.1074   43.799   2.4268   45.120   2.3353 -1.320370 3.367946 
1 1 1   18   19   29 o   22.459   3.4337   5.7406   1.0854   3.9782   2.2487   7.3851   2.0982   18.568   5.5954   26.349   3.9815 -7.780693 6.867403 
1 1 1   18   19   30 o   41.701   2.0844   17.761   1.2074   23.194   2.7894   13.615   2.1289   47.219   2.9537   36.183   2.9418 11.03547 4.168742 
1 1 1   18   19   31 o   60.187   1.5755   37.094   1.3407   37.226   2.7187   36.965   2.6450   60.276   2.2552   60.099   2.2005 0.1771584 3.150935 
1 1 1   18   19   32 o   27.693   2.5069   8.2211   0.9695   8.0363   1.7695   8.4449   2.1443   27.520   3.2149   27.866   3.8474 -0.3462200 5.013773 
1 1 1   18   19   33 o   37.966   2.3164   15.837   1.1552   17.560   1.9907   13.455   2.7525   41.079   2.4229   34.853   3.9488 6.226879 4.632872 
1 1 1   18   19   34 o   15.111   3.6350   2.6897   0.9463   3.2932   1.8463   2.0552   1.9415   16.428   5.0945   13.794   5.1865 2.633894 7.270047 
1 1 1   18   19   35 o   28.486   2.4868   8.9381   0.9895   10.853   2.0521   7.1547   1.9108   31.634   3.2435   25.339   3.7704 6.294432 4.973588 
1 1 1   18   20    0 o  146.537   1.6334  214.166   3.3647  227.104   7.2991  203.102   6.2423  150.621   2.4230  142.453   2.1910 8.167847 3.266709 
1 1 1   18   20    1 o  225.773   2.2784  510.990   7.2680  495.492   14.715  526.117   14.362  222.376   3.3085  229.169   3.1334 -6.792480 4.556835 
1 1 1   18   20    2 o  219.108   2.1348  480.799   6.6115  457.500   13.013  504.861   13.440  213.710   3.0445  224.506   2.9932 -10.79581 4.269506 
1 1 1   18   20    3 o  134.996   1.6016  182.242   3.0544  189.140   6.3314  175.814   5.9013  137.460   2.3030  132.533   2.2264 4.926666 3.203193 
1 1 1   18   20    4 o   35.194   1.6957   13.902   0.7132   6.1901   1.5176   20.739   1.3455   24.858   3.0525   45.531   1.4776 -20.67293 3.391335 
1 1 1   18   20    5 o   85.642   1.3334   73.268   1.5983   74.938   3.5113   71.872   2.9338   86.532   2.0289   84.753   1.7308 1.779251 2.666837 
1 1 1   18   20    6 o   98.160   1.3142   96.251   1.8188   85.070   3.4806  108.488   3.8093   92.199   1.8875  104.121   1.8292 -11.92207 2.628476 
1 1 1   18   20    7 o  149.827   2.5045  224.793   7.5049  224.793   7.5049  ?   ?   149.827   2.5045  ?   ?       ?      ? 
1 1 1   18   20    8 o   92.282   1.3122   85.036   1.6963   87.669   3.7202   82.830   3.1181   93.586   1.9876   90.978   1.7136 2.607841 2.624308 
1 1 1   18   20    9 o   67.788   1.2386   45.946   1.1804   46.685   2.5313   45.300   2.2118   68.295   1.8532   67.280   1.6437 1.014351 2.477173 
1 1 1   18   20   10 o  175.339   2.4905  307.206   6.1395  330.996   13.351  286.952   11.366  181.566   3.6766  169.111   3.3606 12.45490 4.981078 
1 1 1   18   20   11 o   33.537   2.4595   0.0000   0.0000  ?   ?    11.271   1.6497  ?   ?    33.537   2.4595      ?      ? 
1 1 1   18   20   12 o   76.855   1.4210   59.325   1.5383   65.446   3.0781   53.210   3.0751   80.835   1.9040   72.875   2.1098 7.960159 2.841910 
1 1 1   18   20   13 o  136.742   2.3477   0.0000   0.0000  ?   ?   187.496   6.4205  ?   ?   136.742   2.3477      ?      ? 
1 1 1   18   20   14 o   71.794   1.3356   51.639   1.3552   48.737   2.6665   54.639   2.7556   69.741   1.9117   73.846   1.8657 -4.105217 2.671261 
1 1 1   18   20   15 o   63.750   1.1991   40.624   1.0780   36.277   2.0552   45.419   2.2671   60.171   1.7078   67.329   1.6836 -7.158215 2.398127 
1 1 1   18   20   16 o  131.677   1.7529  174.265   3.2581  177.027   6.3283  171.335   6.7154  132.775   2.3831  130.578   2.5714 2.196701 3.505891 
1 1 1   18   20   17 o   77.751   1.3372   60.660   1.4683   61.535   2.8662   59.741   3.0106   78.333   1.8295   77.168   1.9506 1.165268 2.674321 
1 1 1   18   20   18 f   26.271   2.2531   7.1049   0.8102   5.0012   1.6036   9.2529   1.6374   22.227   3.6073   30.314   2.7007 -8.087076 4.506217 
1 1 1   18   20   19 o   41.023   1.4014   17.001   0.8056   14.359   1.6097   19.649   1.6128   37.799   2.1293   44.247   1.8225 -6.447266 2.802769 
1 1 1   18   20   20 o   42.334   1.6660   18.179   0.9859   20.380   1.9108   15.833   2.0367   45.028   2.1218   39.641   2.5690 5.386677 3.331912 
1 1 1   18   20   21 o   51.971   1.4022   27.757   0.9985   21.194   2.0767   33.835   1.9231   45.880   2.2632   58.061   1.6561 -12.18172 2.804370 
1 1 1   18   20   22 o   23.431   2.9478   5.7065   0.9423   7.6861   2.0613   4.0397   1.7357   27.435   3.7567   19.427   4.5436 8.008209 5.895544 
1 1 1   18   20   23 o   24.609   2.0828   6.2066   0.7142   5.4313   1.4991   6.9120   1.3640   23.087   3.2467   26.131   2.6099 -3.043938 4.165680 
1 1 1   18   20   24 o   29.191   2.6182   9.2919   0.9720   11.984   1.8155   6.1901   2.0920   34.365   2.6416   24.017   4.5213 10.34823 5.236375 
1 1 1   18   20   25 o   33.702   2.3515   11.851   1.0871   8.3988   2.1320   15.443   2.2180   28.494   3.7411   38.910   2.8501 -10.41631 4.703049 
1 1 1   18   20   26 o   49.982   1.5187   25.316   1.0726   25.756   2.1105   24.862   2.1811   50.440   2.0921   49.524   2.2021 0.9156609 3.037416 
1 1 1   18   20   27 o   28.407   2.4830   8.4388   0.9869   9.7720   1.9692   7.0994   1.9784   30.761   3.2007   26.052   3.7970 4.709372 4.966034 
1 1 1   18   20   28 o   10.035   3.3800  -2.6367   1.2051  -3.7693   2.0306  -0.9830   2.9645   7.7730   3.8165   12.297   5.5795 -4.524376 6.759936 
1 1 1   18   20   29 o   36.681   1.7177   13.770   0.8895   15.016   1.8524   12.620   1.7111   38.278   2.4197   35.084   2.4385 3.193386 3.435324 
1 1 1   18   20   30 o   12.782   3.7735   0.8111   1.0762   1.4100   1.6128  -0.3901   3.2348   12.465   4.7166   13.099   5.8916 -0.6335325 7.547006 
1 1 1   18   20   31 o   52.886   2.0962   29.312   1.5632   27.583   3.1795   30.984   3.0751   51.238   3.1027   54.535   2.8194 -3.296356 4.192317 
1 1 1   18   20   32 o   37.501   2.1920   14.777   1.1300   15.704   2.6573   14.091   1.9661   38.252   3.4733   36.749   2.6750 1.503757 4.384055 
1 1 1   18   20   33 o   30.607   2.6838   10.151   1.1400   12.420   2.6788   8.4695   1.9845   33.357   4.0153   27.856   3.5620 5.500648 5.367583 
1 1 1   18   20   34 o   15.721   3.6654   2.4592   1.1524  -0.5560   2.2641   5.5849   2.3470   10.555   4.8123   20.888   5.5302 -10.33280 7.330809 
1 1 1   18   20   35 o   18.658   3.4795   4.2199   1.2498   6.9734   1.9108  -0.9861   3.6127   24.919   3.8340   12.397   5.8077 12.52162 6.959079 
1 1 1   18   21    0 o   71.207   1.1648   50.484   1.1594   53.508   2.5866   48.028   2.1012   73.128   1.7686   69.287   1.5163 3.840691 2.329615 
1 1 1   18   21    1 o   47.350   1.0947   22.461   0.7311   20.291   1.4469   24.677   1.4776   45.034   1.6065   49.666   1.4876 -4.631886 2.189430 
1 1 1   18   21    2 o  119.599   1.3984  143.270   2.3611  139.085   4.8323  147.268   4.6172  117.886   2.0495  121.312   1.9030 -3.425438 2.796808 
1 1 1   18   21    3 o   57.455   1.2235   33.507   0.9706   24.702   1.9139   42.566   1.9692   49.683   1.9261   65.228   1.5094 -15.54478 2.447070 
1 1 1   18   21    4 o  195.364   2.0728  382.654   5.7122  374.086   11.818  390.669   11.056  193.230   3.0580  197.497   2.7991 -4.266632 4.145616 
1 1 1   18   21    5 o   55.213   1.2104   30.196   0.9190   32.766   2.1811   28.324   1.5882   57.219   1.9059   53.207   1.4925 4.011871 2.420756 
1 1 1   18   21    6 o   78.719   1.2393   61.787   1.3743   54.350   2.5928   70.177   2.9245   73.696   1.7591   83.742   1.7462 -10.04610 2.478604 
1 1 1   18   21    7 o  159.518   1.7630  254.763   3.9223  255.827   8.6907  253.888   7.1485  159.798   2.7193  159.238   2.2446 0.5596313 3.526002 
1 1 1   18   21    8 o   31.562   1.4710   9.7850   0.6438   11.800   1.5176   8.3005   1.1182   34.328   2.2104   28.796   1.9416 5.531713 2.942081 
1 1 1   18   21    9 o  137.451   1.8056  189.588   3.4944  214.972   7.1393  165.252   6.8444  146.489   2.4368  128.414   2.6650 18.07526 3.611119 
1 1 1   18   21   10 o   89.358   2.4031   0.0000   0.0000  ?   ?    80.007   4.2947  ?   ?    89.358   2.4031      ?      ? 
1 1 1   18   21   11 o   80.679   1.3783   64.898   1.5413   62.693   2.7341   67.747   3.5328   79.129   1.7276   82.228   2.1482 -3.098999 2.756673 
1 1 1   18   21   12 o   59.382   1.2761   35.364   1.0695   33.688   2.1750   36.987   2.1043   57.991   1.8753   60.772   1.7313 -2.781155 2.552258 
1 1 1   18   21   13 o   77.701   1.3330   60.469   1.4633   59.707   2.8416   61.277   3.0167   77.200   1.8404   78.202   1.9288 -1.001282 2.665962 
1 1 1   18   21   14 o   54.509   1.3141   29.397   1.0012   35.033   2.2702   24.951   1.7910   59.119   1.9200   49.899   1.7946 9.219654 2.628134 
1 1 1   18   21   15 o   86.186   1.3488   74.709   1.6283   71.363   3.4806   77.651   3.0597   84.348   2.0632   88.024   1.7380 -3.676811 2.697693 
1 1 1   18   21   16 o   14.727   3.1926   2.0599   0.7965   0.6881   1.6404   3.3546   1.5483   11.627   4.6552   17.828   4.3702 -6.200960 6.385143 
1 1 1   18   21   17 o   76.488   1.4046   58.249   1.5057   65.056   3.3515   52.697   2.7341   80.499   2.0817   72.476   1.8862 8.023277 2.809142 
1 1 1   18   21   18 o   61.638   1.3932   38.230   1.2084   36.483   2.5190   39.841   2.3224   60.267   2.0899   63.010   1.8429 -2.743458 2.786398 
1 1 1   18   21   19 o   16.298   3.2743   2.3190   1.0023   4.8845   1.7633  -1.0598   2.3224   21.527   4.2468   11.070   4.9848 10.45717 6.548578 
1 1 1   18   21   20 o   91.346   1.5290   83.567   1.9674   91.668   4.2271   76.514   3.6803   95.458   2.2141   87.235   2.1094 8.222443 3.058072 
1 1 1   18   21   21 o   44.782   1.6841   20.261   1.0492   19.778   2.3224   20.659   1.9139   44.256   2.6239   45.309   2.1120 -1.053097 3.368275 
1 1 1   18   21   22 o  103.363   1.4580  108.180   2.1112  117.194   4.0489   98.359   4.4114  107.948   1.8754   98.777   2.2330 9.171005 2.916047 
1 1 1   18   21   23 o   68.982   1.5278   47.565   1.4496   51.318   3.4314   44.820   2.5098   71.242   2.4083   66.722   1.8808 4.519386 3.055691 
1 1 1   18   21   24 o   29.590   2.5694   9.0391   1.0605   11.271   2.2272   7.0103   2.0244   33.148   3.3595   26.031   3.8885 7.116737 5.138713 
1 1 1   18   21   25 o   27.589   2.3633   7.8302   0.9201   7.0840   1.7695   8.6385   1.9169   26.214   3.3751   28.964   3.3091 -2.750298 4.726686 
1 1 1   18   21   26 o   15.513   3.3751   2.5469   0.8447   1.5237   2.0736   3.2502   1.4254   13.762   5.3087   17.264   4.1693 -3.501389 6.750162 
1 1 1   18   21   27 o   12.929   3.3777   1.3992   0.8421   0.5837   1.6251   2.2764   1.7480   11.092   4.5599   14.766   4.9844 -3.673491 6.755465 
1 1 1   18   21   28 o   35.292   1.9902   12.839   0.9827   12.909   1.8186   12.758   2.1381   35.485   2.5626   35.100   3.0458 0.3849297 3.980385 
1 1 1   18   21   29 o   10.183   3.4018  -2.1143   1.2444  -1.4838   2.1258  -3.0044   3.0013   9.7032   4.5157   10.664   5.0888 -0.9604111 6.803541 
1 1 1   18   21   30 o   15.384   4.3453   1.8780   1.4704   2.9153   2.4914   0.3840   3.5881   16.338   5.9152   14.431   6.3669 1.907206 8.690583 
1 1 1   18   21   31 f   16.343   3.8676   3.1118   1.0531   3.3423   1.8770   2.8170   2.3992   16.834   5.1200   15.852   5.7983 0.9817400 7.735274 
1 1 1   18   21   32 o   18.182   3.5044   3.7755   1.0430   1.2227   1.9384   6.7492   2.2579   12.427   5.0252   23.936   4.8857 -11.50848 7.008726 
1 1 1   18   21   33 o   20.808   4.0459   5.4975   1.2296   5.8122   2.4576   5.1825   2.4607   21.471   5.6472   20.144   5.7954 1.327068 8.091812 
1 1 1   18   21   34 o   31.630   2.6322   10.915   1.1566   13.170   2.7034   9.2283   2.0214   34.242   3.9475   29.018   3.4830 5.223492 5.264364 
1 1 1   18   21   35 o   14.912   3.8284   1.6875   1.3296  -4.2271   4.5588   4.1226   1.8770   11.815   5.7783   18.008   5.0237 -6.193482 7.656834 
1 1 1   18   22    0 o  202.501   2.0164  410.646   5.7705  414.409   11.824  407.058   11.271  203.400   2.9066  201.601   2.7954 1.799515 4.032711 
1 1 1   18   22    1 o  304.194   2.7732  928.227   11.929  925.310   24.038  931.101   23.679  303.711   3.9574  304.677   3.8859 -0.9659729 5.546316 
1 1 1   18   22    2 o   80.465   1.2490   64.756   1.4139   65.317   3.0136   64.260   2.6634   80.790   1.8651   80.140   1.6617 0.6502914 2.497998 
1 1 1   18   22    3 o  155.877   1.6401  242.695   3.5990  253.372   7.7107  233.349   6.7492  159.077   2.4236  152.678   2.2103 6.398880 3.280100 
1 1 1   18   22    4 o   31.410   1.6214   9.3726   0.6861   14.343   1.7756   6.2423   1.1182   37.849   2.3457   24.970   2.2391 12.87838 3.242768 
1 1 1   18   22    5 o  136.439   1.5213  186.161   2.9244  190.341   6.1993  182.428   5.5357  137.880   2.2481  134.997   2.0503 2.882767 3.042637 
1 1 1   18   22    6 o  119.627   1.4592  143.262   2.4631  143.318   5.1241  143.210   4.7432  119.644   2.1414  119.609   1.9828 0.3472900E-01 2.918378 
1 1 1   18   22    7 o  204.926   2.0842  420.915   6.0376  402.309   11.907  440.054   12.248  200.329   2.9719  209.524   2.9228 -9.195465 4.168337 
1 1 1   18   22    8 o   67.851   1.1823   45.444   1.1185   53.272   2.5682   39.405   1.9814   72.953   1.7602   62.749   1.5789 10.20371 2.364527 
1 1 1   18   22    9 o   99.546   2.4688   0.0000   0.0000  ?   ?    99.305   4.9152  ?   ?    99.546   2.4688      ?      ? 
1 1 1   18   22   10 o  187.118   2.7710  342.350   6.9011  404.177   18.106  304.272   11.151  200.179   4.5225  174.057   3.2034 26.12186 5.542090 
1 1 1   18   22   11 o   52.594   1.3395   27.676   0.9887   28.173   2.1412   27.249   1.8371   53.026   2.0190   52.161   1.7609 0.8651962 2.679025 
1 1 1   18   22   12 o  102.871   1.4147  105.821   2.0530  117.439   4.3069   95.238   3.9229  108.256   1.9892   97.486   2.0121 10.77056 2.829385 
1 1 1   18   22   13 o   62.492   1.3104   39.055   1.1540   40.756   2.4545   37.546   2.1780   63.768   1.9246   61.215   1.7790 2.552788 2.620850 
1 1 1   18   22   14 o   67.485   1.2515   45.226   1.1836   40.037   2.1443   51.619   2.6419   63.211   1.6961   71.760   1.8408 -8.549446 2.503067 
1 1 1   18   22   15 o   33.328   1.8008   11.129   0.8285   7.7537   1.5176   15.188   1.8248   27.766   2.7328   38.890   2.3461 -11.12362 3.601681 
1 1 1   18   22   16 o  101.892   1.4604  104.197   2.1041  106.687   4.2516  101.757   4.1656  103.098   2.0619  100.686   2.0686 2.411720 2.920755 
1 1 1   18   22   17 o   61.180   1.4483   37.607   1.2487   37.076   2.6112   38.093   2.3931   60.754   2.1490   61.606   1.9422 -0.8526955 2.896633 
1 1 1   18   22   18 o   33.408   1.9242   11.220   0.9018   13.563   1.9261   9.1576   1.6957   36.687   2.6251   30.129   2.8141 6.558300 3.848420 
1 1 1   18   22   19 o   55.095   1.5140   30.439   1.1742   31.890   2.5190   29.172   2.1995   56.309   2.2368   53.881   2.0411 2.427788 3.028094 
1 1 1   18   22   20 o   37.206   1.4845   13.861   0.7775   15.907   1.6681   12.076   1.4561   39.765   2.0974   34.647   2.1013 5.117970 2.968977 
1 1 1   18   22   21 f   98.360   1.5580   97.265   2.1529   94.697   4.0059  100.248   4.6541   97.002   2.0648   99.717   2.3336 -2.714668 3.115996 
1 1 1   18   22   22 o   44.050   1.6931   19.734   1.0444   21.959   2.0306   17.378   2.1504   46.662   2.1758   41.438   2.5947 5.224579 3.386297 
1 1 1   18   22   23 o   28.882   2.1769   8.3693   0.8717   11.210   1.9999   6.1747   1.5452   33.168   3.0148   24.597   3.1411 8.570786 4.353755 
1 1 1   18   22   24 o   18.329   3.4661   3.6804   0.9374   4.6571   1.8432   2.6696   1.9077   20.690   4.5763   15.968   5.2071 4.721480 6.932281 
1 1 1   18   22   25 o   36.556   2.1058   13.591   1.0811   11.738   1.9845   15.809   2.3747   33.854   2.9309   39.258   3.0244 -5.403778 4.211579 
1 1 1   18   22   26 o   52.118   1.5961   27.654   1.1620   26.917   2.5283   28.281   2.1504   51.398   2.4595   52.839   2.0349 -1.441036 3.192141 
1 1 1   18   22   27 o   41.385   1.8545   17.494   1.0826   18.862   2.2917   16.269   2.0521   42.897   2.6712   39.874   2.5732 3.022091 3.709002 
1 1 1   18   22   28 f   20.586   3.7036   4.8902   1.1479   7.1363   2.3286   2.7064   2.2641   25.231   4.7879   15.941   5.6519 9.290178 7.407291 
1 1 1   18   22   29 o   34.637   2.1354   12.418   1.0383   11.047   1.8985   14.073   2.2917   32.593   2.9124   36.681   3.1238 -4.088303 4.270887 
1 1 1   18   22   30 o   32.301   2.7909   11.232   1.2749   11.118   2.5405   11.348   2.5590   32.131   3.9534   32.470   3.9405 -0.3387680 5.581823 
1 1 1   18   22   31 o   18.175   3.2220   3.6680   1.0677  -0.1075   2.4054   6.6816   1.9200   11.581   5.1481   24.768   3.8759 -13.18700 6.444055 
1 1 1   18   22   32 o   28.728   2.5425   9.0233   1.0183   8.5586   2.1965   9.4249   1.8985   27.790   3.9519   29.666   3.1998 -1.875689 5.084936 
1 1 1   18   22   33 o   10.911   3.3958   0.0803   0.9863  -0.5898   1.7111   0.9923   2.3286   9.2427   4.2059   12.580   5.3326 -3.337216 6.791587 
1 1 1   18   22   34 o   44.372   2.1230   20.951   1.3228   18.377   2.4238   24.045   2.9123   41.472   2.9222   47.271   3.0804 -5.798332 4.245945 
1 1 1   18   23    0 o  129.485   1.5207  167.710   2.7789  171.110   5.8061  164.588   5.3299  130.738   2.2205  128.231   2.0782 2.507141 3.041331 
1 1 1   18   23    1 o   96.332   1.2718   91.271   1.6765  103.809   4.0827   82.535   2.8447  101.841   2.0044   90.824   1.5660 11.01673 2.543674 
1 1 1   18   23    2 o  159.140   1.6964  253.611   3.8156  252.844   7.7783  254.349   7.4895  158.900   2.4475  159.381   2.3496 -0.4810181 3.392784 
1 1 1   18   23    3 o   96.689   1.2927   93.641   1.7656   88.907   3.5451   98.338   3.5174   94.250   1.8807   99.127   1.7742 -4.877640 2.585494 
1 1 1   18   23    4 o   34.584   1.3757   12.116   0.6529   10.896   1.4623   13.099   1.1796   32.989   2.2163   36.180   1.6302 -3.191357 2.751314 
1 1 1   18   23    5 o   12.219   3.0511   1.2648   0.6255   1.6742   1.6097   1.0045   1.0230   13.686   4.7742   10.751   3.8004 2.934912 6.102141 
1 1 1   18   23    6 o   23.360   2.8575   6.8438   0.7470   2.4668   2.0367   9.3788   1.1796   16.111   5.3803   30.608   1.9270 -14.49724 5.715003 
1 1 1   18   23    7 o  135.321   1.6573  183.399   3.1618  184.271   6.6355  182.606   6.0395  135.618   2.4464  135.025   2.2365 0.5931244 3.314606 
1 1 1   18   23    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   23    9 o   47.998   1.3769   21.995   0.8919   30.354   2.3255   16.795   1.4469   55.042   2.1125   40.954   1.7665 14.08829 2.753752 
1 1 1   18   23   10 o   58.703   1.1988   34.670   0.9826   32.637   2.1166   36.431   1.8340   57.081   1.8540   60.324   1.5201 -3.242962 2.397527 
1 1 1   18   23   11 f   67.194   1.3523   45.114   1.2524   46.184   2.9030   44.301   2.2026   67.878   2.1384   66.511   1.6558 1.366280 2.704566 
1 1 1   18   23   12 o  120.314   1.6371  144.158   2.7518  133.770   4.9521  157.148   6.1931  115.499   2.1438  125.128   2.4747 -9.628922 3.274130 
1 1 1   18   23   13 o   39.977   1.5813   15.904   0.8872   18.764   1.9538   13.526   1.6251   43.240   2.2592   36.715   2.2131 6.525154 3.162602 
1 1 1   18   23   14 o   85.950   1.3496   73.478   1.6285   62.982   2.9860   86.068   3.5819   79.256   1.8837   92.644   1.9332 -13.38744 2.699204 
1 1 1   18   23   15 o  118.310   1.5211  140.529   2.5442  135.030   5.0442  146.126   5.1333  115.969   2.1748  120.650   2.1273 -4.681259 3.042273 
1 1 1   18   23   16 o   41.766   1.5231   17.461   0.8953   20.217   1.9046   15.016   1.6896   44.868   2.1225   38.664   2.1850 6.204506 3.046149 
1 1 1   18   23   17 o   15.776   3.2572   2.2751   0.9215   4.0673   1.4561  -0.8141   2.5098   19.692   3.8341   11.859   5.2666 7.832658 6.514392 
1 1 1   18   23   18 o   11.539   3.0532   0.9577   0.6482   1.6650   1.6251   0.4884   1.0783   13.562   4.7904   9.5151   3.7867 4.047130 6.106323 
1 1 1   18   23   19 o   64.165   1.3147   41.353   1.1923   41.460   2.3409   41.242   2.4299   64.255   1.8215   64.074   1.8962 0.1804276 2.629371 
1 1 1   18   23   20 o   37.829   1.7086   14.360   0.9055   13.563   1.6527   15.326   2.0029   36.694   2.2520   38.964   2.5702 -2.269833 3.417277 
1 1 1   18   23   21 o   32.748   2.2982   11.011   1.0295   10.187   2.3470   11.655   1.8340   31.560   3.7183   33.937   2.7021 -2.376568 4.596424 
1 1 1   18   23   22 o  108.671   1.5549  119.166   2.3887  124.680   4.8538  113.824   4.7032  111.153   2.1834  106.189   2.2145 4.963318 3.109878 
1 1 1   18   23   23 o   38.275   1.6524   14.868   0.8888   15.455   1.6957   14.220   1.8678   39.104   2.1682   37.445   2.4940 1.658890 3.304739 
1 1 1   18   23   24 o   20.052   3.4918   4.4085   0.9800   5.1456   2.1381   3.7847   1.8094   21.565   5.0424   18.539   4.8316 3.026882 6.983569 
1 1 1   18   23   25 o   14.334   3.6548   1.8781   0.9663   1.0906   1.8616   2.7279   2.0091   12.597   4.9874   16.071   5.3437 -3.474219 7.309524 
1 1 1   18   23   26 o   17.892   3.4663   3.6006   0.9283   2.5252   2.1596   4.4114   1.6282   15.687   5.5242   20.097   4.1884 -4.409694 6.932529 
1 1 1   18   23   27 o   14.528   3.9995   1.5325   1.1844   2.4299   1.8002  -0.1935   3.4621   15.088   5.0583   13.969   6.1967 1.118979 7.999063 
1 1 1   18   23   28 o   39.926   2.1074   16.772   1.1491   14.865   2.5774   18.306   2.0736   37.613   3.4262   42.239   2.4546 -4.626072 4.214770 
1 1 1   18   23   29 o   18.052   3.7874   3.5794   1.1473   6.2269   2.4515   1.2503   2.1565   23.004   5.4126   13.100   5.2991 9.903463 7.574705 
1 1 1   18   23   30 o   47.500   1.8658   23.371   1.2448   22.751   2.3163   24.091   2.6911   46.929   2.4678   48.071   2.7990 -1.141953 3.731615 
1 1 1   18   23   31 o   32.942   2.3692   11.778   1.0725   14.408   2.1043   9.0440   2.1873   37.054   2.8396   28.830   3.7934 8.223993 4.738498 
1 1 1   18   23   32 o   17.556   3.9670   3.5566   1.3517   5.6310   2.0951  -0.2150   3.8093   21.582   4.9557   13.530   6.1960 8.051785 7.934011 
1 1 1   18   23   33 o   33.157   2.2995   11.930   1.0724   10.973   2.1903   12.847   2.1012   31.688   3.4561   34.625   3.0342 -2.937880 4.599080 
1 1 1   18   23   34 o   22.929   3.4294   6.4189   1.0657   6.5526   2.3716   6.3099   1.9354   22.729   5.3080   23.129   4.3439 -0.3996487 6.858888 
1 1 1   18   24    0 o   23.353   1.9681   6.0805   0.5461   3.3515   1.2288   8.2637   0.9830   17.970   3.5452   28.736   1.7105 -10.76561 3.936231 
1 1 1   18   24    1 o   92.176   1.2108   85.074   1.5756   78.026   3.1058   92.332   3.1979   88.297   1.7587   96.055   1.6646 -7.758278 2.421594 
1 1 1   18   24    2 o  205.725   2.0145  423.866   5.8555  413.202   11.351  435.228   12.094  203.063   2.7950  208.388   2.9019 -5.325119 4.029002 
1 1 1   18   24    3 o   15.084   2.2848   2.5983   0.5240   0.0922   1.3332   4.2209   0.8632   9.6366   4.0574   20.532   2.1021 -10.89578 4.569653 
1 1 1   18   24    4 o  131.751   1.5714  173.394   2.9165  182.477   6.2300  165.399   5.4835  134.980   2.3078  128.523   2.1333 6.456818 3.142710 
1 1 1   18   24    5 o   45.725   1.3312   21.000   0.8253   20.515   1.9661   21.350   1.4223   45.260   2.1720   46.190   1.5397 -0.9291992 2.662329 
1 1 1   18   24    6 o  179.279   1.9466  321.694   4.8985  329.791   10.623  314.766   9.0900  181.338   2.9290  177.219   2.5646 4.119125 3.893153 
1 1 1   18   24    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   24    8 o   81.238   1.2329   66.014   1.4126   58.740   2.7218   73.863   2.9368   76.588   1.7769   85.888   1.7097 -9.299782 2.465855 
1 1 1   18   24    9 o  145.913   1.6850  212.916   3.4490  221.350   7.5325  205.793   6.3621  148.544   2.5355  143.282   2.2201 5.262436 3.370095 
1 1 1   18   24   10 o  128.525   1.5306  164.696   2.7539  176.560   6.1194  154.988   5.0074  132.689   2.3059  124.361   2.0132 8.328270 3.061107 
1 1 1   18   24   11 o  126.933   1.5893  161.636   2.8523  165.482   5.6986  157.781   5.7108  128.450   2.2182  125.416   2.2768 3.034515 3.178689 
1 1 1   18   24   12 o   57.735   1.2371   33.114   0.9995   37.039   2.2426   29.958   1.8033   60.788   1.8446   54.682   1.6489 6.105522 2.474102 
1 1 1   18   24   13 o   11.398   3.0574   0.8982   0.6899   0.4884   1.4592   1.2657   1.3087   10.738   4.3525   12.058   4.2948 -1.320507 6.114709 
1 1 1   18   24   14 o   54.854   1.3588   29.852   1.0404   33.906   2.3685   26.677   1.8555   58.128   2.0373   51.581   1.7986 6.547619 2.717668 
1 1 1   18   24   15 o   94.615   1.4937   89.836   1.9941   80.775   3.8676   99.480   4.1165   89.684   2.1563   99.545   2.0676 -9.861000 2.987407 
1 1 1   18   24   16 o   31.695   1.7876   10.029   0.7540   10.525   1.9139   9.7075   1.2442   32.297   2.9629   31.093   2.0007 1.203478 3.575167 
1 1 1   18   24   17 o   38.840   1.7294   15.031   0.9327   16.632   2.1565   13.812   1.6435   40.619   2.6546   37.061   2.2173 3.558968 3.458806 
1 1 1   18   24   18 o   37.813   1.9020   14.172   0.9922   19.682   2.2948   9.9748   1.7480   44.188   2.5966   31.439   2.7800 12.74915 3.804042 
1 1 1   18   24   19 o   61.222   1.4089   37.562   1.2117   39.555   2.6358   35.866   2.2426   62.701   2.1019   59.742   1.8769 2.958923 2.817873 
1 1 1   18   24   20 o   14.901   3.4311   2.2138   0.8080   2.3132   1.9630   2.1443   1.3732   15.425   5.2820   14.377   4.3806 1.047510 6.862169 
1 1 1   18   24   21 o   98.787   1.5169   98.109   2.1129  105.873   4.4943   91.220   3.9875  102.446   2.1935   95.128   2.0958 7.317368 3.033809 
1 1 1   18   24   22 o   48.573   1.6456   23.716   1.1159   22.312   2.0091   25.470   2.5098   47.009   2.1369   50.136   2.5030 -3.127563 3.291110 
1 1 1   18   24   23 o   32.004   2.4919   10.519   1.0899   15.019   2.4269   6.8506   1.9784   38.291   3.1690   25.716   3.8465 12.57462 4.983802 
1 1 1   18   24   24 o   55.134   1.4869   30.958   1.1468   33.426   2.1842   28.229   2.4146   57.525   1.8985   52.744   2.2890 4.781311 2.973831 
1 1 1   18   24   25 o   40.833   1.7606   17.016   1.0136   18.782   2.0521   15.292   2.0029   42.960   2.3884   38.705   2.5874 4.254353 3.521247 
1 1 1   18   24   26 o   48.217   1.6430   23.693   1.1194   23.295   2.2764   24.078   2.2026   47.796   2.3813   48.638   2.2643 -0.8420868 3.285985 
1 1 1   18   24   27 o   22.914   3.0816   5.8469   0.9218   5.1610   2.2272   6.3314   1.5729   21.168   5.2740   24.660   3.1891 -3.492579 6.163235 
1 1 1   18   24   28 o   43.228   1.8088   19.311   1.1000   20.807   2.1504   17.744   2.2518   45.029   2.3878   41.427   2.7177 3.601761 3.617673 
1 1 1   18   24   29 o   41.179   1.9483   17.332   1.1204   20.828   2.5528   14.598   1.9968   44.778   2.8505   37.580   2.6567 7.198143 3.896639 
1 1 1   18   24   30 o   35.618   2.4855   13.695   1.2355   11.852   2.5436   15.437   2.4023   33.030   3.8505   38.206   3.1439 -5.175468 4.970942 
1 1 1   18   24   31 o   13.807   3.6945   1.9308   1.0052   2.3962   1.8002   1.3425   2.2764   14.505   5.0498   13.109   5.3943 1.395076 7.389081 
1 1 1   18   24   32 o   14.410   3.8656   2.2310   1.0691   2.2518   1.8524   2.2026   2.5283   14.181   5.1039   14.639   5.8070 -0.4576292 7.731168 
1 1 1   18   24   33 o   14.054   3.7081   0.5379   1.3049   4.9490   2.5498  -4.0858   2.6726   19.217   5.9925   8.8897   4.3692 10.32768 7.416178 
1 1 1   18   24   34 o   28.108   3.2070   9.4266   1.2409   10.445   2.5160   8.4357   2.4484   30.026   4.1897   26.190   4.8565 3.835733 6.414004 
1 1 1   18   25    0 o   85.911   1.2021   73.598   1.4554   80.191   3.1119   67.805   2.7341   89.511   1.7383   82.311   1.6608 7.199593 2.404157 
1 1 1   18   25    1 o   78.693   1.2331   62.043   1.3701   57.833   2.7341   66.272   2.7464   76.012   1.7984   81.374   1.6875 -5.361504 2.466177 
1 1 1   18   25    2 o   95.129   1.3823   90.083   1.8490   99.717   4.0305   81.918   3.4161   99.797   2.0193   90.460   1.8882 9.337242 2.764565 
1 1 1   18   25    3 o   60.322   1.3215   35.844   1.0497   39.134   2.7556   33.820   1.6957   62.510   2.2041   58.135   1.4584 4.374352 2.642964 
1 1 1   18   25    4 o   84.517   2.0918   71.538   3.5359   71.538   3.5359  ?   ?    84.517   2.0918  ?   ?       ?      ? 
1 1 1   18   25    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   25    6 f  200.383   3.7713   0.0000   0.0000  ?   ?   403.955   15.114  ?   ?   200.383   3.7713      ?      ? 
1 1 1   18   25    7 o   97.997   1.3246   96.233   1.8322   94.959   3.7816   97.431   3.5543   97.361   1.9421   98.633   1.8018 -1.271698 2.649164 
1 1 1   18   25    8 o   98.188   1.3580   95.561   1.8634  108.896   4.2209   85.021   3.3362  104.246   2.0245   92.131   1.8106 12.11528 2.716022 
1 1 1   18   25    9 o   56.103   1.2790   32.011   0.9901   27.064   2.1228   36.336   1.8555   51.965   2.0425   60.240   1.5401 -8.275562 2.558035 
1 1 1   18   25   10 o   58.203   1.2952   34.042   1.0617   31.519   2.1688   36.462   2.0797   56.077   1.9338   60.329   1.7237 -4.251198 2.590483 
1 1 1   18   25   11 o   59.875   1.1805   36.120   0.9910   32.612   2.0552   39.386   1.9139   57.043   1.8014   62.707   1.5260 -5.664734 2.360906 
1 1 1   18   25   12 o   78.542   1.3307   61.950   1.4717   54.150   2.8877   70.057   3.0013   73.483   1.9649   83.601   1.7950 -10.11850 2.661367 
1 1 1   18   25   13 o   18.878   2.5259   3.6956   0.6566   2.9522   1.3025   4.4513   1.3240   16.744   3.9490   21.013   3.1506 -4.268675 5.051788 
1 1 1   18   25   14 o   92.545   1.3837   85.943   1.8109   85.531   3.6280   86.354   3.6157   92.322   1.9649   92.768   1.9488 -0.4459000 2.767426 
1 1 1   18   25   15 o   62.311   1.3169   38.961   1.1583   42.664   2.3716   35.426   2.2641   65.210   1.8184   59.412   1.9054 5.797665 2.633848 
1 1 1   18   25   16 o   52.080   1.2915   27.331   0.9460   24.585   1.9200   29.998   1.8647   49.479   1.9402   54.681   1.7051 -5.202324 2.582965 
1 1 1   18   25   17 o   57.536   1.5292   33.275   1.2438   34.612   2.5283   31.979   2.4484   58.675   2.1545   56.397   2.1707 2.277889 3.058341 
1 1 1   18   25   18 o   40.784   1.7281   16.680   0.9761   17.501   2.2456   16.048   1.7265   41.633   2.6969   39.936   2.1615 1.697117 3.456258 
1 1 1   18   25   19 o   36.256   1.8928   13.253   0.9677   14.835   2.0337   11.818   1.8463   38.317   2.6537   34.194   2.6997 4.123360 3.785561 
1 1 1   18   25   20 o   38.686   1.9508   15.215   1.0583   14.359   2.2364   15.984   2.0091   37.609   2.9733   39.763   2.5264 -2.153831 3.901637 
1 1 1   18   25   21 o   37.121   1.8830   14.363   0.9406   16.736   1.7050   11.443   2.0982   40.735   2.0927   33.507   3.1310 7.228271 3.765951 
1 1 1   18   25   22 o   30.467   2.3038   9.4343   0.9855   10.958   2.1688   8.1654   1.8063   32.691   3.3172   28.244   3.1977 4.446394 4.607524 
1 1 1   18   25   23 o   69.345   1.5957   48.707   1.5634   50.799   3.2348   46.750   3.0259   70.772   2.2854   67.917   2.2277 2.855293 3.191445 
1 1 1   18   25   24 f   34.379   2.1345   12.372   0.9980   14.027   1.8186   10.359   2.2118   37.130   2.4490   31.628   3.4966 5.502014 4.268950 
1 1 1   18   25   25 o   21.751   3.4676   5.2823   1.0529   6.9396   2.2088   3.7724   2.0122   25.175   4.5539   18.326   5.2305 6.848751 6.935165 
1 1 1   18   25   26 o   14.761   3.0719   1.9911   0.7963   4.4360   1.7756   0.0031   1.4438   19.957   4.5482   9.5641   4.1302 10.39339 6.143700 
1 1 1   18   25   27 o   16.063   3.5651   2.7676   0.9923   1.0199   2.3624   4.0335   1.7111   13.221   5.4736   18.905   4.5695 -5.684558 7.130240 
1 1 1   18   25   28 o   20.284   3.2623   4.7086   0.9208   5.6218   1.8371   3.7908   1.8463   22.467   4.2432   18.101   4.9564 4.366508 6.524613 
1 1 1   18   25   29 o   22.290   2.9178   5.4885   0.8875   5.4651   1.9507   5.5081   1.6282   21.865   4.6054   22.715   3.5839 -0.8504372 5.835596 
1 1 1   18   25   30 o   40.721   2.1471   17.698   1.2015   15.750   2.6481   19.317   2.1995   38.330   3.4543   43.112   2.5510 -4.782303 4.294162 
1 1 1   18   25   31 o   25.305   3.3118   7.3499   1.1411   10.565   2.6573   4.9306   1.9999   30.487   4.3580   20.122   4.9879 10.36493 6.623585 
1 1 1   18   25   32 o   13.435   3.6845   1.5459   1.0927   2.8416   1.9139  -0.1782   2.5467   15.334   5.2155   11.535   5.2058 3.798336 7.368995 
1 1 1   18   25   33 f   16.045   3.9749   2.8468   1.2878   4.4052   1.9292  -0.2826   3.8738   18.787   5.0321   13.304   6.1545 5.483130 7.949813 
1 1 1   18   26    0 o  118.386   1.4695  140.327   2.4560  141.137   5.0934  139.573   4.7432  118.710   2.1453  118.062   2.0088 0.6482697 2.938953 
1 1 1   18   26    1 o   54.729   1.4229   0.0000   0.0000  ?   ?    29.973   1.5575  ?   ?    54.729   1.4229      ?      ? 
1 1 1   18   26    2 o  154.885   2.7986   0.0000   0.0000  ?   ?   240.580   8.6692  ?   ?   154.885   2.7986      ?      ? 
1 1 1   18   26    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   26    4 o   81.156   1.5222   63.736   1.5780   74.941   4.4698   57.621   2.4392   86.445   2.5853   75.867   1.6075 10.57831 3.044338 
1 1 1   18   26    5 o   77.626   1.2292   60.355   1.3407   60.134   2.8662   60.549   2.5190   77.485   1.8495   77.766   1.6196 -0.2810211 2.458417 
1 1 1   18   26    6 f   31.427   1.5191   9.8471   0.6716   10.850   1.4592   8.9917   1.2442   32.900   2.2176   29.955   2.0767 2.945564 3.038210 
1 1 1   18   26    7 o   91.654   1.3136   81.371   1.6323  102.006   4.1564   68.026   2.6880  100.887   2.0599   82.421   1.6306 18.46564 2.627233 
1 1 1   18   26    8 o  106.035   1.3872  112.265   2.0704  120.186   4.4636  105.412   3.8615  109.502   2.0381  102.569   1.8824 6.933098 2.774425 
1 1 1   18   26    9 o  133.562   1.6436  179.065   3.0967  177.485   6.4389  180.529   5.9658  132.975   2.4211  134.150   2.2236 -1.174683 3.287238 
1 1 1   18   26   10 o   79.599   1.3117   63.719   1.4698   57.413   2.9645   69.922   2.9153   75.669   1.9588   83.530   1.7451 -7.860794 2.623434 
1 1 1   18   26   11 f   75.668   1.3014   57.103   1.3845   62.374   3.0167   52.633   2.5590   78.871   1.9124   72.465   1.7657 6.405746 2.602880 
1 1 1   18   26   12 o   26.830   1.8486   7.0053   0.6742   8.8013   1.7050   5.8307   1.1151   29.566   2.8833   24.094   2.3142 5.472296 3.697132 
1 1 1   18   26   13 o   49.264   1.4118   24.487   0.9705   22.862   2.0890   25.897   1.8125   47.711   2.1892   50.816   1.7834 -3.105106 2.823619 
1 1 1   18   26   14 o   52.916   1.2691   28.096   0.9441   28.004   2.0122   28.176   1.7787   52.825   1.9046   53.008   1.6778 -0.1831779 2.538155 
1 1 1   18   26   15 o   34.967   1.5315   12.245   0.7425   12.687   1.6957   11.901   1.3210   35.507   2.3879   34.428   1.9185 1.079742 3.063077 
1 1 1   18   26   16 o   68.492   1.3325   46.796   1.2767   50.725   2.8539   43.616   2.3101   71.057   2.0082   65.927   1.7521 5.130669 2.665026 
1 1 1   18   26   17 o   65.468   1.3228   42.744   1.2125   46.912   2.7064   39.362   2.1965   68.321   1.9807   62.615   1.7539 5.705681 2.645635 
1 1 1   18   26   18 o   48.691   1.5796   23.653   1.0566   25.510   2.5098   22.303   1.8248   50.283   2.4957   47.099   1.9372 3.183903 3.159292 
1 1 1   18   26   19 o   41.598   1.5143   17.120   0.8765   21.452   2.0306   13.830   1.5421   46.136   2.2006   37.060   2.0806 9.076458 3.028505 
1 1 1   18   26   20 o   17.050   2.9690   3.0958   0.7051   3.4314   1.5729   2.8232   1.2780   17.853   4.4223   16.247   3.9628 1.606222 5.938070 
1 1 1   18   26   21 o   15.539   3.3255   2.5178   0.8307   1.4193   2.0029   3.2963   1.4193   13.581   5.2218   17.497   4.1193 -3.915820 6.651058 
1 1 1   18   26   22 o   25.822   2.6003   7.0943   0.8962   5.1026   1.7756   9.1238   1.8094   21.779   4.2273   29.865   3.0293 -8.085720 5.200617 
1 1 1   18   26   23 o   15.474   3.1730   2.5698   0.7734   1.5145   1.7172   3.4345   1.4070   13.150   4.8908   17.797   4.0437 -4.647657 6.345975 
1 1 1   18   26   24 o   48.892   1.7128   24.124   1.1603   26.272   2.6911   22.496   2.0398   50.700   2.6539   47.085   2.1661 3.614193 3.425677 
1 1 1   18   26   25 o   18.806   3.1888   3.9364   0.8950   2.2518   1.8954   5.4436   1.6957   14.825   5.1797   22.788   3.7208 -7.962835 6.377551 
1 1 1   18   26   26 o   25.054   3.1281   6.6850   1.0541   10.248   2.5252   4.1318   1.8094   30.990   4.0742   19.118   4.7479 11.87253 6.256297 
1 1 1   18   26   27 o   15.392   3.4879   2.5879   0.8861   3.5051   1.7971   1.6957   1.7480   17.482   4.9283   13.302   4.9370 4.179412 6.975861 
1 1 1   18   26   28 o   27.861   2.6482   8.1892   0.9942   8.8136   2.4607   7.7660   1.6681   28.453   4.3240   27.269   3.0585 1.183922 5.296414 
1 1 1   18   26   29 o   31.472   2.1454   10.432   0.9497   12.051   1.9661   8.9180   1.8371   33.905   2.8994   29.039   3.1631 4.866011 4.290843 
1 1 1   18   26   30 o   32.807   2.2845   11.471   1.0586   11.738   2.1934   11.222   2.0459   33.124   3.3109   32.489   3.1487 0.6348763 4.569032 
1 1 1   18   26   31 o   20.454   3.8335   5.1573   1.1143   5.9320   2.5068   4.5373   2.0060   21.638   5.7091   19.270   5.1176 2.367649 7.666991 
1 1 1   18   26   32 o   16.699   4.0055   3.5366   1.1063   4.0059   2.5989   3.1887   1.9261   17.389   6.0662   16.008   5.2322 1.380930 8.010935 
1 1 1   18   26   33 o   18.276   3.8313   4.3627   1.0618   4.0888   2.5221   4.5619   1.8340   17.351   5.9833   19.201   4.7870 -1.849957 7.662562 
1 1 1   18   27    0 o   46.541   1.0263   21.927   0.6560   19.802   1.4684   23.642   1.1858   44.474   1.6509   48.608   1.2198 -4.133961 2.052605 
1 1 1   18   27    1 o   57.775   1.0667   33.056   0.8407   35.712   2.0367   31.190   1.4316   59.721   1.7052   55.828   1.2821 3.893559 2.133424 
1 1 1   18   27    2 o  203.054   2.0656  412.827   5.9139  439.317   12.564  389.271   11.173  209.169   3.0034  196.939   2.8366 12.23061 4.131225 
1 1 1   18   27    3 o   37.186   1.2851   13.891   0.6592   13.529   1.4991   14.174   1.1766   36.746   2.0399   37.627   1.5635 -0.8812065 2.570137 
1 1 1   18   27    4 o   86.916   1.2215   75.743   1.4935   74.149   3.1519   77.178   2.8385   86.038   1.8317   87.794   1.6166 -1.755852 2.443018 
1 1 1   18   27    5 o  148.630   1.7074  221.460   3.5857  226.191   7.3912  217.003   6.9642  150.162   2.4611  147.098   2.3672 3.064407 3.414766 
1 1 1   18   27    6 o   49.175   1.2527   23.647   0.8475   28.828   2.0582   20.020   1.4408   53.638   1.9187   44.712   1.6112 8.925251 2.505403 
1 1 1   18   27    7 o   25.346   2.1587   6.9765   0.6709   3.3700   1.3117   10.752   1.3732   17.945   3.7741   32.747   2.0966 -14.80211 4.317395 
1 1 1   18   27    8 f   47.844   1.2898   23.394   0.8488   18.349   1.7695   28.044   1.6312   42.774   2.0684   52.915   1.5414 -10.14028 2.579545 
1 1 1   18   27    9 o   81.124   1.2605   66.026   1.4377   64.881   3.0474   67.049   2.7218   80.446   1.8941   81.803   1.6636 -1.357407 2.520958 
1 1 1   18   27   10 o   49.321   1.4380   24.204   0.9955   27.666   2.1995   21.341   1.8186   52.512   2.0943   46.129   1.9712 6.383194 2.876091 
1 1 1   18   27   11 f   23.372   1.9558   5.5117   0.6001   5.4313   1.5329   5.5634   0.9861   23.200   3.3037   23.544   2.0942 -0.3439674 3.911566 
1 1 1   18   27   12 o   61.705   1.2671   38.064   1.0976   39.908   2.3931   36.501   2.0275   63.071   1.8971   60.340   1.6801 2.731041 2.534139 
1 1 1   18   27   13 o   13.468   3.3141   0.9309   0.9469   2.8877   1.5452  -2.1658   2.4453   16.560   4.5343   10.377   4.8346 6.182819 6.628241 
1 1 1   18   27   14 o   77.813   1.4272   60.802   1.5701   58.853   3.0874   62.819   3.1949   76.545   2.0167   79.082   2.0200 -2.536453 2.854366 
1 1 1   18   27   15 o  100.552   1.3952  101.364   1.9790  106.297   4.1779   96.925   3.7601  102.858   2.0309   98.245   1.9137 4.613487 2.790456 
1 1 1   18   27   16 o   35.096   1.5152   12.232   0.7109   13.203   1.8033   11.600   1.1735   36.197   2.4909   33.996   1.7260 2.201424 3.030434 
1 1 1   18   27   17 o   59.489   1.3597   35.600   1.1240   35.325   2.5129   35.823   2.0337   59.247   2.1207   59.730   1.7024 -0.4827995 2.719445 
1 1 1   18   27   18 o   77.851   1.3905   60.486   1.5199   69.676   3.3485   52.848   2.7832   83.212   2.0120   72.490   1.9197 10.72194 2.780941 
1 1 1   18   27   19 o   30.029   2.0180   9.2559   0.8364   10.135   1.5421   8.2145   1.8278   31.664   2.4351   28.395   3.2186 3.269812 4.036039 
1 1 1   18   27   20 o   32.399   2.3208   10.817   1.0503   9.4034   2.1719   12.141   2.0337   30.264   3.5883   34.534   2.9444 -4.270594 4.641685 
1 1 1   18   27   21 o   16.524   3.6199   2.6395   1.0409   0.6298   2.0367   4.7401   2.1289   12.310   5.0886   20.737   5.1500 -8.427357 7.239851 
1 1 1   18   27   22 o   56.434   1.6813   32.347   1.3416   31.301   2.6573   33.414   2.7095   55.506   2.3937   57.361   2.3618 -1.855297 3.362699 
1 1 1   18   27   23 o   59.571   1.5462   36.000   1.2920   36.136   2.4115   35.844   2.7832   59.753   2.0179   59.388   2.3433 0.3651466 3.092365 
1 1 1   18   27   24 o   42.800   1.9443   18.686   1.1609   19.802   2.6081   17.790   2.0920   43.857   2.9734   41.743   2.5058 2.114227 3.888510 
1 1 1   18   27   25 o   21.506   3.1301   5.0900   0.9353   5.9935   1.8463   4.1626   1.8954   23.819   3.8756   19.192   4.9162 4.627216 6.260108 
1 1 1   18   27   26 f   17.426   3.7720   3.4520   1.0554   2.3562   2.2272   4.4390   2.0060   15.208   5.5842   19.644   5.0723 -4.435696 7.543993 
1 1 1   18   27   27 o   36.037   1.8037   13.242   0.9098   15.842   2.0429   11.154   1.6404   39.165   2.6080   32.909   2.4924 6.256332 3.607455 
1 1 1   18   27   28 o   10.011   3.3924  -2.6078   1.2966  -2.5989   2.2057  -2.6204   3.1457   8.9220   4.2826   11.099   5.2624 -2.177382 6.784789 
1 1 1   18   27   29 o   19.869   4.1644   4.9367   1.3023   6.3529   2.5743   3.4867   2.6358   22.699   5.6791   17.039   6.0925 5.660034 8.328885 
1 1 1   18   27   30 o   22.140   3.5421   5.9158   1.0787   5.6064   2.0214   6.2699   2.3132   21.664   4.7929   22.616   5.2168 -0.9521542 7.084260 
1 1 1   18   27   31 o   16.519   3.9862   3.3901   1.1196   3.5543   2.0920   3.2010   2.4084   16.890   5.4498   16.148   5.8189 0.7417164 7.972393 
1 1 1   18   27   32 o   12.570   3.6744   0.4945   1.1761  -1.9292   2.2426   3.1672   2.4730   9.2545   4.4122   15.885   5.8769 -6.630587 7.348827 
1 1 1   18   28    0 o   43.155   0.8537   18.484   0.5123   20.079   1.1735   17.249   0.9093   44.790   1.3100   41.520   1.0950 3.270184 1.707395 
1 1 1   18   28    1 o   97.874   1.2194   95.788   1.6840   99.794   3.5420   92.157   3.2102   99.818   1.7742   95.931   1.6732 3.887024 2.438756 
1 1 1   18   28    2 o   70.402   1.0898   49.612   1.0781   49.819   2.3101   49.432   2.0214   70.534   1.6376   70.270   1.4383 0.2634888 2.179555 
1 1 1   18   28    3 o   27.524   1.4687   8.5593   0.4758   4.4544   1.1274   11.557   0.8233   21.066   2.6760   33.982   1.2114 -12.91665 2.937402 
1 1 1   18   28    4 o   75.335   1.2522   54.957   1.2647   67.381   3.2963   47.223   2.0521   81.994   2.0101   68.676   1.4940 13.31796 2.504484 
1 1 1   18   28    5 o   75.876   1.1621   57.221   1.2089   60.755   2.8754   54.657   2.0859   77.866   1.8464   73.886   1.4115 3.979797 2.324121 
1 1 1   18   28    6 o   98.338   1.3615   97.373   1.8338   93.911   4.2394  100.012   3.2317   96.755   2.1908   99.920   1.6172 -3.164848 2.722982 
1 1 1   18   28    7 o   66.132   1.2571   43.579   1.1332   45.444   2.7218   42.249   1.9415   67.316   2.0217   64.948   1.4946 2.367210 2.514179 
1 1 1   18   28    8 o   38.042   1.4227   14.394   0.7358   15.262   1.7879   13.787   1.2503   38.992   2.2927   37.093   1.6854 1.899086 2.845483 
1 1 1   18   28    9 o   37.142   1.4926   13.481   0.7637   16.982   1.8524   11.025   1.2995   41.128   2.2520   33.155   1.9597 7.973190 2.985256 
1 1 1   18   28   10 o   37.660   1.4626   14.279   0.7749   13.314   1.6005   15.185   1.5022   36.414   2.1977   38.906   1.9306 -2.492504 2.925214 
1 1 1   18   28   11 o   27.426   1.8133   7.5328   0.6965   9.2774   1.5053   6.0303   1.2964   30.374   2.4779   24.479   2.6480 5.895361 3.626565 
1 1 1   18   28   12 o   61.536   1.4137   37.848   1.2234   40.851   2.6573   35.285   2.2671   63.778   2.0832   59.294   1.9118 4.484238 2.827496 
1 1 1   18   28   13 o   65.995   1.4630   43.830   1.3617   41.752   2.7894   45.813   2.6604   64.450   2.1640   67.541   1.9694 -3.091515 2.926008 
1 1 1   18   28   14 o   73.382   1.4389   53.730   1.4794   58.992   3.2901   49.432   2.6880   76.604   2.1475   70.161   1.9156 6.443787 2.877700 
1 1 1   18   28   15 o   17.772   2.8755   3.3282   0.7449   4.7278   1.4838   1.9169   1.4961   21.588   3.4366   13.956   4.6112 7.631895 5.750967 
1 1 1   18   28   16 o   36.312   1.7168   13.324   0.8746   15.772   1.8063   11.025   1.6957   39.570   2.2824   33.054   2.5651 6.516808 3.433572 
1 1 1   18   28   17 o   62.629   1.2828   39.315   1.1297   41.088   2.4392   37.786   2.1043   63.924   1.9079   61.334   1.7155 2.590542 2.565691 
1 1 1   18   28   18 o   23.200   2.8863   5.5879   0.9099   3.7970   1.6466   7.7998   2.0337   18.800   4.4440   27.600   3.6841 -8.800791 5.772538 
1 1 1   18   28   19 o   24.130   2.6551   5.9345   0.8862   6.4143   2.0613   5.5726   1.5544   24.908   4.1378   23.352   3.3283 1.556267 5.310295 
1 1 1   18   28   20 o   37.849   2.0725   14.653   1.1027   13.772   2.2948   15.468   2.1228   36.700   3.1264   38.998   2.7216 -2.297798 4.145030 
1 1 1   18   28   21 o   24.859   2.8656   6.4350   0.9759   7.8643   2.2241   5.3176   1.7388   27.450   4.0512   22.268   4.0540 5.181631 5.731296 
1 1 1   18   28   22 o   41.801   1.8813   17.972   1.0831   23.891   2.2825   12.626   2.0613   48.497   2.3532   35.104   2.9360 13.39277 3.762660 
1 1 1   18   28   23 o   29.754   2.7129   9.3220   1.1223   7.1516   2.1719   11.643   2.3224   26.026   4.1726   33.482   3.4682 -7.456223 5.425783 
1 1 1   18   28   24 o   13.519   4.0450   0.5018   1.3244   1.5084   2.0920  -1.2349   3.6096   13.651   5.3184   13.386   6.0960 0.2644587 8.089933 
1 1 1   18   28   25 o   31.170   2.3434   10.078   1.0251   8.4541   1.8862   12.012   2.2456   28.440   3.3161   33.901   3.3120 -5.461300 4.686837 
1 1 1   18   28   26 o   19.401   3.3942   4.1064   0.9958   7.4496   2.3194   1.5913   1.7449   25.727   4.6807   13.075   4.9167 12.65113 6.788477 
1 1 1   18   28   27 o   14.053   3.7661   1.8500   1.0285   1.4500   2.4269   2.1443   1.7848   13.851   5.6138   14.254   5.0218 -0.4029770 7.532156 
1 1 1   18   28   28 o   23.097   2.8223   5.9345   0.8901   4.8230   1.7695   7.0595   1.7910   20.508   4.4394   25.686   3.4862 -5.177862 5.644649 
1 1 1   18   28   29 o   13.115   3.7776   1.3702   1.1026   1.0230   2.4576   1.6527   1.9999   12.974   5.4879   13.256   5.1927 -0.2816181 7.555206 
1 1 1   18   28   30 o   21.197   4.1181   5.7705   1.3205   7.6339   2.6911   3.9752   2.5928   24.762   5.5692   17.633   6.0678 7.128595 8.236214 
1 1 1   18   28   31 o   23.433   3.5109   6.7806   1.1244   7.7230   2.0152   5.5910   2.5436   26.316   3.8290   20.549   5.8859 5.766220 7.021705 
1 1 1   18   28   32 o   12.072   3.7399   0.3274   1.1966   1.4223   1.7480  -2.0490   3.7939   12.182   4.8297   11.962   5.7116 0.2193632 7.479866 
1 1 1   18   29    0 o  109.368   1.8092  118.012   1.9616  124.422   7.5663  115.768   2.6481  111.187   3.4025  107.550   1.2311 3.636238 3.618404 
1 1 1   18   29    1 o   70.313   0.9737   49.544   0.9666   47.585   1.9661   51.438   1.9016   68.942   1.4259   71.684   1.3264 -2.741928 1.947407 
1 1 1   18   29    2 o   26.873   1.2371   7.0783   0.4465   8.0947   1.1397   6.4235   0.7342   28.417   2.0053   25.329   1.4493 3.088285 2.474255 
1 1 1   18   29    3 o   36.614   1.1294   13.262   0.5634   14.481   1.3732   12.414   0.9554   38.015   1.8061   35.213   1.3566 2.802311 2.258830 
1 1 1   18   29    4 o   81.078   1.2753   65.818   1.4251   66.352   3.2870   65.409   2.5160   81.345   2.0204   80.810   1.5567 0.5351715 2.550588 
1 1 1   18   29    5 o   56.133   1.0810   30.860   0.8230   35.872   2.0613   27.528   1.3701   59.831   1.7226   52.436   1.3065 7.394753 2.162008 
1 1 1   18   29    6 o   87.588   1.2880   77.289   1.5728   72.671   3.4068   81.248   2.9215   85.124   2.0011   90.052   1.6221 -4.927849 2.575963 
1 1 1   18   29    7 f  130.695   1.6171  170.991   2.9688  178.818   6.4481  164.312   5.5019  133.429   2.4163  127.961   2.1498 5.467949 3.234252 
1 1 1   18   29    8 o   49.360   1.2611   24.249   0.8656   26.118   1.9784   22.794   1.5391   51.028   1.9385   47.693   1.6135 3.335045 2.522172 
1 1 1   18   29    9 o   29.175   1.7098   8.4986   0.6700   8.8658   1.6650   8.2514   1.1213   29.673   2.8056   28.677   1.9550 0.9960327 3.419561 
1 1 1   18   29   10 o   17.672   2.6014   3.2252   0.6235   4.1226   1.4193   2.5221   1.1121   19.866   3.7100   15.479   3.6476 4.386106 5.202810 
1 1 1   18   29   11 o   69.647   1.2588   48.663   1.2384   52.261   2.5221   45.192   2.4330   72.180   1.7471   67.114   1.8126 5.066628 2.517517 
1 1 1   18   29   12 o   11.967   3.5024   0.4523   0.9305   0.8509   1.5022  -0.1966   2.4453   11.536   4.5042   12.398   5.3647 -0.8621140 7.004838 
1 1 1   18   29   13 o   15.571   3.1063   2.5389   0.7407   1.5729   1.7172   3.2717   1.3025   13.533   4.9098   17.608   3.8065 -4.075314 6.212516 
1 1 1   18   29   14 o   67.220   1.5197   45.446   1.4426   45.272   2.9737   45.610   2.8017   67.083   2.2164   67.357   2.0797 -0.2739487 3.039355 
1 1 1   18   29   15 f   36.626   1.6394   13.285   0.8098   14.825   2.0337   12.266   1.3455   38.318   2.6537   34.934   1.9258 3.383728 3.278834 
1 1 1   18   29   16 o   45.533   1.5169   20.955   0.9689   24.542   1.9753   17.501   1.9016   49.393   1.9996   41.673   2.2816 7.720108 3.033782 
1 1 1   18   29   17 o   36.413   1.6365   13.326   0.8396   14.801   1.7971   12.033   1.5759   38.292   2.3466   34.535   2.2817 3.756741 3.273002 
1 1 1   18   29   18 o   53.845   1.5396   29.040   1.1645   33.669   2.5528   25.157   2.1412   57.754   2.2101   49.936   2.1439 7.818222 3.079124 
1 1 1   18   29   19 o   48.989   1.7395   24.359   1.2026   25.906   2.3900   22.791   2.4207   50.583   2.3625   47.395   2.5538 3.187763 3.478966 
1 1 1   18   29   20 o   34.761   2.1811   12.621   1.0215   10.816   2.3409   14.018   1.8125   32.359   3.6170   37.163   2.4386 -4.803242 4.362257 
1 1 1   18   29   21 o   62.157   1.6454   39.316   1.4403   37.070   2.9676   41.435   2.7986   60.374   2.4576   63.941   2.1884 -3.566647 3.290777 
1 1 1   18   29   22 o   32.421   2.1970   10.832   1.0054   11.081   1.9599   10.571   2.0644   32.840   2.9841   32.003   3.2253 0.8364525 4.394015 
1 1 1   18   29   23 o   27.987   2.3989   7.8608   0.9195   11.032   2.2641   5.6924   1.5483   32.548   3.4781   23.425   3.3047 9.122089 4.797722 
1 1 1   18   29   24 o   25.847   3.0328   7.3541   1.0557   8.6292   2.0275   5.9689   2.2026   28.690   3.5334   23.003   4.9302 5.687201 6.065662 
1 1 1   18   29   25 o   13.914   4.0269   1.1234   1.2739   2.0244   2.0644  -0.3287   3.3270   14.396   5.3608   13.433   6.0104 0.9626751 8.053753 
1 1 1   18   29   26 o   22.292   3.2802   5.7502   0.9931   6.8966   1.7787   4.3008   2.2487   25.529   3.4837   19.056   5.5591 6.473322 6.560421 
1 1 1   18   29   27 o   30.323   2.7819   9.9053   1.1829   10.611   2.6020   9.3174   2.1688   31.163   4.1747   29.483   3.6781 1.680037 5.563855 
1 1 1   18   29   28 o   8.8933   2.8102  -1.0336   0.7938  -2.8078   1.6220   0.6666   1.5544   7.0169   3.4353   10.770   4.4483 -3.752767 5.620341 
1 1 1   18   29   29 o   13.513   3.7231   1.5296   1.0474   0.1014   1.8340   3.4314   2.4422   10.431   4.5797   16.594   5.8714 -6.162841 7.446286 
1 1 1   18   29   30 o   24.167   3.6790   7.1475   1.2159   7.3298   2.2825   6.9396   2.6020   24.877   4.7575   23.456   5.6131 1.420269 7.358023 
1 1 1   18   29   31 o   14.281   4.0132   2.1791   1.2122   2.4207   2.1719   1.8739   2.7433   14.470   5.4739   14.092   5.8702 0.3784523 8.026415 
1 1 1   18   30    0 o   41.120   2.7089   16.792   1.4602   15.830   2.3470   18.377   3.8646   39.669   2.9582   42.571   4.5390 -2.901756 5.417897 
1 1 1   18   30    1 o   29.142   2.5453   7.5765   0.4480   10.122   3.1519   7.1547   0.5222   31.544   4.9960   26.739   0.9765 4.804550 5.090539 
1 1 1   18   30    2 o   15.691   1.9429   2.6507   0.3836   1.9907   0.9400   3.1058   0.6482   13.781   3.4220   17.602   1.8412 -3.821451 3.885893 
1 1 1   18   30    3 o   67.058   1.1573   44.623   1.0812   49.447   2.4699   40.867   1.9231   70.241   1.7582   63.875   1.5053 6.365444 2.314550 
1 1 1   18   30    4 o   33.387   1.2940   11.460   0.5788   9.5447   1.3332   12.930   1.0230   30.842   2.1614   35.932   1.4235 -5.089844 2.588062 
1 1 1   18   30    5 o   63.293   1.1924   39.700   1.0467   44.111   2.4330   36.369   1.8371   66.331   1.8340   60.254   1.5244 6.077419 2.384830 
1 1 1   18   30    6 o   43.137   1.1936   18.129   0.6966   21.817   1.7695   15.735   1.1489   46.641   1.8969   39.633   1.4494 7.007782 2.387279 
1 1 1   18   30    7 o   37.923   1.3711   14.356   0.7181   15.001   1.6650   13.867   1.2626   38.653   2.1538   37.192   1.6974 1.461124 2.742242 
1 1 1   18   30    8 o   15.584   2.9716   2.1601   0.8549   4.1841   1.3701  -1.1981   2.2733   20.351   3.3662   10.817   4.8980 9.533714 5.943263 
1 1 1   18   30    9 o   49.637   1.3692   24.846   0.9328   23.869   2.1412   25.599   1.6527   48.743   2.1964   50.530   1.6354 -1.787132 2.738360 
1 1 1   18   30   10 o   37.317   1.6378   13.744   0.8427   16.097   2.0183   12.058   1.4469   39.989   2.5236   34.645   2.0882 5.343384 3.275522 
1 1 1   18   30   11 o   14.551   2.8682   2.1327   0.6451   3.3393   1.3855   1.0813   1.2073   17.771   3.9955   11.331   4.1162 6.439683 5.736433 
1 1 1   18   30   12 o   38.247   1.7811   14.603   0.9523   16.294   2.1473   13.256   1.7111   40.202   2.6707   36.293   2.3573 3.908791 3.562247 
1 1 1   18   30   13 o   39.492   1.7268   16.013   0.9364   12.995   1.9968   18.678   1.7633   35.877   2.7829   43.106   2.0453 -7.229820 3.453650 
1 1 1   18   30   14 f   14.156   3.4320   1.7858   0.8558   0.6636   2.1995   2.5006   1.4008   12.912   5.3060   15.399   4.3544 -2.487052 6.863979 
1 1 1   18   30   15 o   46.222   1.5946   21.509   1.0413   22.972   2.1443   20.128   2.0244   47.751   2.2453   44.694   2.2648 3.057053 3.189136 
1 1 1   18   30   16 o   36.822   1.9306   13.755   1.0005   13.219   2.0890   14.248   1.9200   36.104   2.8930   37.540   2.5573 -1.436256 3.861248 
1 1 1   18   30   17 o   20.296   3.2312   4.4050   0.9011   5.1487   1.9814   3.7847   1.6527   21.852   4.6703   18.741   4.4665 3.110838 6.462331 
1 1 1   18   30   18 o   43.458   1.7841   19.149   1.0947   19.172   2.2641   19.126   2.1197   43.465   2.6045   43.452   2.4391 0.1319504E-01 3.568270 
1 1 1   18   30   19 o   24.510   2.7717   6.3092   0.9257   6.3529   2.0429   6.2730   1.6927   24.323   4.3572   24.697   3.4269 -0.3735447 5.543386 
1 1 1   18   30   20 o   36.039   1.9692   13.359   0.9909   12.101   2.0951   14.488   1.8801   34.342   3.0504   37.736   2.4911 -3.394630 3.938312 
1 1 1   18   30   21 o   44.056   1.9733   19.902   1.2150   24.456   2.5405   15.729   2.3286   48.965   2.5942   39.147   2.9741 9.817833 3.946564 
1 1 1   18   30   22 o   45.326   1.8792   21.084   1.1978   19.900   2.4914   22.180   2.3071   44.029   2.8293   46.624   2.4741 -2.595409 3.758461 
1 1 1   18   30   23 o   16.057   4.1093   2.1768   1.3482   4.0735   2.3409  -0.3994   3.1795   18.851   5.7147   13.264   5.9067 5.587020 8.218693 
1 1 1   18   30   24 o   14.154   4.0210   1.5410   1.0815   1.4623   1.5913   1.7080   3.3761   12.622   4.7054   15.685   6.5217 -3.062771 8.041966 
1 1 1   18   30   25 o   19.138   3.7594   4.2789   1.0452   4.5251   2.3163   4.0765   1.9046   19.512   5.6259   18.764   4.9882 0.7482758 7.518809 
1 1 1   18   30   26 o   14.626   3.6924   2.1494   0.9760   1.2012   1.7787   3.3024   2.1627   12.340   4.8783   16.911   5.5442 -4.571725 7.384870 
1 1 1   18   30   27 f   22.819   3.8425   6.3587   1.2402   4.9213   2.5498   7.7199   2.4146   19.852   5.9534   25.787   4.8598 -5.935362 7.685093 
1 1 1   18   30   28 o   13.977   3.9301   1.8442   1.1409   2.3009   2.5989   1.4868   2.0337   14.948   5.9008   13.006   5.1927 1.941982 7.860271 
1 1 1   18   30   29 o   17.136   3.9333   3.6231   1.0787   3.2072   1.9661   4.1288   2.3900   16.247   5.2862   18.025   5.8259 -1.777542 7.866663 
1 1 1   18   30   30 f   27.202   3.2123   8.5858   1.1722   5.4835   2.1012   12.500   2.6511   21.060   5.0470   33.344   3.9754 -12.28371 6.424666 
1 1 1   18   30   31 o   14.327   3.9312   2.2956   1.1493   1.4899   2.1934   3.1826   2.4146   12.862   5.2943   15.791   5.8128 -2.928448 7.862426 
1 1 1   18   31    0 o  108.979   2.4561  119.846   3.7828  121.123   7.4373  118.524   7.6984  109.592   3.3932  108.367   3.5520 1.225739 4.912278 
1 1 1   18   31    1 o  121.521   2.5995  149.514   4.4126  145.118   9.5969  153.256   8.1684  119.749   4.0071  123.292   3.3126 -3.543266 5.199074 
1 1 1   18   31    2 o   22.816   1.1602   4.8947   0.3509   8.1777   0.9339   2.9184   0.5622   28.567   1.6345   17.066   1.6471 11.50179 2.320484 
1 1 1   18   31    3 o   29.984   1.2113   9.0240   0.5064   8.8781   1.1151   9.1453   0.9277   29.755   1.8739   30.213   1.5353 -0.4583759 2.422546 
1 1 1   18   31    4 o   31.135   1.3506   9.6574   0.5493   10.015   1.4408   9.4372   0.8878   31.578   2.2813   30.693   1.4463 0.8844261 2.701112 
1 1 1   18   31    5 o   34.006   1.4377   11.817   0.6549   10.442   1.5452   12.829   1.1366   32.233   2.3969   35.778   1.5885 -3.544624 2.875493 
1 1 1   18   31    6 o   61.648   1.2199   37.626   1.0325   41.549   2.4730   34.815   1.7725   64.351   1.9215   58.944   1.5036 5.407055 2.439828 
1 1 1   18   31    7 o   37.316   1.4317   14.103   0.7262   13.191   1.6927   14.789   1.2718   36.226   2.3363   38.406   1.6557 -2.180019 2.863490 
1 1 1   18   31    8 o   12.178   2.9166   1.3944   0.5945   1.2349   1.3640   1.5176   1.0537   12.074   4.3762   12.281   3.8568 -0.2061272 5.833207 
1 1 1   18   31    9 o   40.219   1.6199   16.568   0.8628   14.782   2.0920   17.821   1.4684   38.293   2.7316   42.145   1.7421 -3.852283 3.239870 
1 1 1   18   31   10 o   30.475   1.6998   9.2093   0.7224   11.551   1.6466   7.3789   1.2872   33.872   2.4306   27.077   2.3769 6.795315 3.399577 
1 1 1   18   31   11 o   58.692   1.3270   34.674   1.0937   29.098   2.1320   40.547   2.2456   53.821   1.9806   63.562   1.7665 -9.741577 2.653917 
1 1 1   18   31   12 o   30.201   2.1350   9.5457   0.8665   6.9151   1.8524   11.858   1.6282   26.089   3.5502   34.313   2.3725 -8.224205 4.269973 
1 1 1   18   31   13 o   87.994   1.5804   77.846   1.9361   79.184   4.3346   76.766   3.4990   88.616   2.4457   87.372   2.0024 1.243896 3.160852 
1 1 1   18   31   14 o   29.720   2.1052   8.9051   0.8767   9.5293   1.9384   8.3896   1.6005   30.641   3.1631   28.799   2.7788 1.842150 4.210328 
1 1 1   18   31   15 o   40.280   1.8961   16.631   1.0578   14.199   2.2456   18.798   1.9999   37.398   3.0023   43.161   2.3167 -5.763153 3.792266 
1 1 1   18   31   16 o   32.715   1.9099   10.391   0.8461   14.030   2.1811   8.0855   1.3824   37.155   2.9352   28.276   2.4445 8.879278 3.819782 
1 1 1   18   31   17 o   16.407   3.7191   2.8152   0.9787   2.5344   2.1320   3.0536   1.8094   15.948   5.5009   16.865   5.0065 -0.9174318 7.438107 
1 1 1   18   31   18 o   43.063   1.8692   18.879   1.1235   18.549   2.4607   19.157   2.0675   42.648   2.8849   43.477   2.3776 -0.8292694 3.738397 
1 1 1   18   31   19 o   35.950   2.1697   13.574   1.0449   11.379   2.4023   15.265   1.8493   33.135   3.6250   38.766   2.3853 -5.631142 4.339405 
1 1 1   18   31   20 o   33.433   2.3612   11.567   1.1084   9.7444   2.1658   13.477   2.2702   30.667   3.5311   36.199   3.1358 -5.531870 4.722492 
1 1 1   18   31   21 o   35.945   2.1404   13.226   1.0726   10.085   1.9753   16.957   2.3470   31.256   3.1599   40.634   2.8880 -9.378126 4.280778 
1 1 1   18   31   22 o   13.522   3.8298   1.0757   1.1468  -0.0829   2.2180   2.3163   2.3747   11.568   5.0578   15.477   5.7523 -3.908529 7.659669 
1 1 1   18   31   23 o   16.186   3.6829   2.6553   0.9128   4.6510   2.4637   1.4807   1.4500   19.915   5.8217   12.458   4.5124 7.457027 7.365750 
1 1 1   18   31   24 o   20.126   3.3734   4.6633   0.9469   5.2562   1.7449   3.9598   2.0705   21.803   4.1509   18.449   5.3189 3.353800 6.746876 
1 1 1   18   31   25 o   42.411   2.0148   18.510   1.1883   20.343   2.7249   17.093   2.1074   44.118   3.0881   40.703   2.5888 3.415585 4.029666 
1 1 1   18   31   26 o   19.179   3.7392   4.4477   1.0837   5.4067   1.9384   3.2317   2.4576   21.690   4.6073   16.667   5.8906 5.023008 7.478427 
1 1 1   18   31   27 o   17.142   4.0961   3.5641   1.1812   3.9137   2.4238   3.2317   2.3040   17.810   5.8694   16.475   5.7151 1.334932 8.192159 
1 1 1   18   31   28 o   21.098   3.6628   5.4780   1.0759   5.4559   2.4084   5.4958   1.9446   20.676   5.6607   21.520   4.6500 -0.8439789 7.325686 
1 1 1   18   31   29 o   39.329   2.2604   16.517   1.2483   13.861   2.3101   19.639   2.7156   35.893   3.2181   42.765   3.1751 -6.871590 4.520789 
1 1 1   18   31   30 o   12.355   3.9036   0.4021   1.2964   0.7803   1.9845  -0.3103   3.7386   11.569   4.9142   13.141   6.0665 -1.572451 7.807204 
1 1 1   18   32    0 o   21.024   4.9304   4.4268   1.7099   4.4298   3.3669   4.4237   3.4744   20.987   6.9176   21.061   7.0272 -0.7391548E-01 9.860798 
1 1 1   18   32    1 o   52.386   2.5405   27.875   1.8612   29.430   3.5021   26.112   3.9721   54.006   3.2423   50.767   3.9121 3.238693 5.081050 
1 1 1   18   32    2 o   69.366   2.1848   48.528   2.1426   47.757   4.3192   49.287   4.2516   68.810   3.1385   69.922   3.0403 -1.111893 4.369619 
1 1 1   18   32    3 o   63.887   1.0365   40.883   0.9328   41.109   1.9692   40.679   1.7725   64.049   1.5372   63.725   1.3908 0.3236809 2.072997 
1 1 1   18   32    4 o   49.919   1.1426   24.808   0.7887   26.373   1.8309   23.624   1.3855   51.279   1.7852   48.559   1.4266 2.720772 2.285221 
1 1 1   18   32    5 o   28.162   1.5066   7.8745   0.5936   9.6061   1.3302   6.4788   1.0721   30.925   2.1506   25.399   2.1105 5.525864 3.013240 
1 1 1   18   32    6 o   60.892   1.2173   37.320   1.0309   35.912   2.2733   38.489   1.8862   59.817   1.9002   61.967   1.5219 -2.149757 2.434544 
1 1 1   18   32    7 o   37.227   1.3558   13.843   0.7090   14.976   1.5514   12.890   1.3056   38.615   2.0087   35.839   1.8215 2.776230 2.711612 
1 1 1   18   32    8 o   72.705   1.3375   52.617   1.3549   57.723   3.0874   48.624   2.4146   75.798   2.0366   69.612   1.7343 6.185646 2.674971 
1 1 1   18   32    9 o   9.9770   3.3129  -2.5347   1.2015  -1.5913   2.2211  -3.6465   2.6173   10.239   4.7065   9.7153   4.6638 0.5232868 6.625879 
1 1 1   18   32   10 o   30.803   1.8744   10.210   0.7419   6.2085   1.6097   13.630   1.3763   24.762   3.2504   36.843   1.8677 -12.08119 3.748792 
1 1 1   18   32   11 o   11.311   3.0823   0.8868   0.6871   0.9247   1.5636   0.8571   1.2257   11.817   4.5992   10.805   4.1049 1.012017 6.164598 
1 1 1   18   32   12 o   18.285   2.8917   3.4820   0.7263   4.7462   1.6620   2.5006   1.2902   21.207   4.0633   15.363   4.1154 5.844677 5.783318 
1 1 1   18   32   13 o   19.492   3.1678   4.0598   0.8555   4.4083   1.7664   3.7325   1.6589   20.311   4.4693   18.672   4.4904 1.638050 6.335527 
1 1 1   18   32   14 o   57.310   1.5503   33.101   1.2550   35.657   2.5713   30.665   2.4515   59.476   2.1616   55.144   2.2228 4.332844 3.100522 
1 1 1   18   32   15 o   34.539   2.1593   12.178   1.0185   11.879   2.3777   12.402   1.7818   34.076   3.4889   35.002   2.5452 -0.9259949 4.318619 
1 1 1   18   32   16 o   13.897   3.3169   0.9024   1.0098  -2.4115   2.2026   3.7079   1.8647   9.3421   4.4170   18.452   4.9495 -9.109799 6.633787 
1 1 1   18   32   17 o   12.901   3.8048   0.5396   1.1554   1.1581   2.0214  -0.2857   2.6972   13.135   5.1981   12.667   5.5575 0.4683542 7.609582 
1 1 1   18   32   18 o   25.042   2.9721   6.7645   1.0052   5.2101   2.0306   8.2882   1.9907   21.769   4.7934   28.315   3.5152 -6.546278 5.944178 
1 1 1   18   32   19 o   17.361   3.3764   3.2184   0.8232   4.0673   2.0552   2.6511   1.3732   19.105   5.2284   15.618   4.2736 3.487201 6.752801 
1 1 1   18   32   20 o   10.205   3.2379  -0.6504   0.9685  -0.9523   2.0920  -0.3901   1.8033   10.281   4.6709   10.129   4.4855 0.1519871 6.475839 
1 1 1   18   32   21 o   39.574   1.9986   16.066   1.1029   15.784   2.0029   16.411   2.4545   39.288   2.5490   39.859   3.0790 -0.5709534 3.997236 
1 1 1   18   32   22 o   16.323   2.9945   2.5200   0.9488  -1.4346   2.3501   5.1978   1.5913   10.398   4.8040   22.248   3.5763 -11.84966 5.988982 
1 1 1   18   32   23 o   17.048   4.0182   3.2548   1.1566   2.4023   2.3132   4.1073   2.3132   15.365   5.6840   18.732   5.6813 -3.367103 8.036459 
1 1 1   18   32   24 o   23.568   3.1146   6.1409   1.0030   8.8166   2.2180   3.9322   1.8309   28.679   3.8670   18.457   4.8835 10.22197 6.229104 
1 1 1   18   32   25 o   11.929   3.8816  -0.7996   1.3454  -1.1796   2.1258  -0.1444   3.6649   9.9150   4.5762   13.942   6.2710 -4.027020 7.763166 
1 1 1   18   32   26 f   17.548   3.6945   3.6642   0.9902   4.4667   2.0920   2.9430   1.8801   19.236   5.2798   15.859   5.1693 3.377212 7.389030 
1 1 1   18   32   27 o   17.930   3.8721   3.9299   1.0650   3.1089   1.9231   4.9490   2.3869   16.076   5.2280   19.783   5.7133 -3.707275 7.744274 
1 1 1   18   32   28 o   11.848   3.6327   0.5011   1.1009   0.9615   2.5221   0.1444   1.9538   12.901   5.5118   10.796   4.7335 2.104219 7.265384 
1 1 1   18   32   29 o   10.962   3.6839  -0.7519   1.1411  -0.6574   1.5729  -1.0015   4.1564   8.7129   3.9864   13.211   6.1962 -4.498213 7.367807 
1 1 1   18   32   30 o   23.241   3.6060   6.6285   1.1153   6.3099   1.8463   7.1147   2.8170   23.620   3.9083   22.862   6.0613 0.7578316 7.212058 
1 1 1   18   33    0 o   68.884   2.3717   47.869   2.3068   44.642   4.4267   51.379   4.8169   66.470   3.3299   71.298   3.3780 -4.828590 4.743307 
1 1 1   18   33    1 o   87.973   2.6119   78.546   3.2038   80.001   5.8829   76.806   7.0349   88.981   3.3057   86.964   4.0447 2.017296 5.223716 
1 1 1   18   33    2 o   16.492   4.5951   1.7040   1.5830   2.1350   2.9829   1.2165   3.3731   16.781   6.3954   16.204   6.5999 0.5776024 9.190153 
1 1 1   18   33    3 o   10.325   3.2047   0.3063   0.4328  -0.0952   2.8600   0.3779   0.5100   13.547   5.8310   7.1025   2.6605 6.444117 6.409325 
1 1 1   18   33    4 o   67.396   1.1492   45.379   1.0755   47.072   2.4453   44.049   1.9200   68.495   1.7850   66.297   1.4480 2.198135 2.298497 
1 1 1   18   33    5 o   62.119   1.1470   38.204   0.9772   42.185   2.3470   35.365   1.6742   64.834   1.8100   59.404   1.4092 5.429802 2.293911 
1 1 1   18   33    6 o   23.236   1.8918   5.4866   0.5382   5.2992   1.5329   5.5880   0.8294   22.875   3.3507   23.598   1.7575 -0.7227039 3.783610 
1 1 1   18   33    7 o   34.933   1.4926   11.821   0.7113   17.246   1.7572   8.1316   1.1950   41.422   2.1211   28.444   2.1006 12.97790 2.985209 
1 1 1   18   33    8 o   37.955   1.5521   14.509   0.8202   14.266   1.8155   14.709   1.4961   37.644   2.4115   38.267   1.9548 -0.6232986 3.104262 
1 1 1   18   33    9 o   25.747   2.0659   6.8199   0.7324   5.5019   1.5421   8.0118   1.3947   23.296   3.3098   28.197   2.4731 -4.900517 4.131752 
1 1 1   18   33   10 f   36.640   1.4963   13.557   0.7664   12.909   1.6497   14.119   1.4316   35.799   2.3041   37.482   1.9097 -1.683071 2.992596 
1 1 1   18   33   11 o   37.126   1.6654   14.106   0.8427   12.429   1.9046   15.437   1.5114   35.068   2.7156   39.184   1.9286 -4.115891 3.330779 
1 1 1   18   33   12 o   46.799   1.6183   22.110   1.0523   21.787   2.3470   22.373   1.9077   46.446   2.5266   47.151   2.0230 -0.7044716 3.236678 
1 1 1   18   33   13 o   59.835   1.4025   36.155   1.1804   33.964   2.4484   38.194   2.2794   58.053   2.1087   61.617   1.8497 -3.564060 2.805010 
1 1 1   18   33   14 o   61.429   1.4938   38.031   1.2943   38.695   2.7156   37.426   2.4730   61.921   2.1928   60.937   2.0291 0.9836540 2.987599 
1 1 1   18   33   15 o   23.798   2.4987   5.8139   0.8404   5.9290   1.7265   5.7047   1.6374   24.017   3.5943   23.580   3.4720 0.4371777 4.997365 
1 1 1   18   33   16 o   77.709   1.5567   60.738   1.7017   67.642   3.6987   54.854   3.1519   81.752   2.2621   73.666   2.1393 8.086250 3.113485 
1 1 1   18   33   17 o   27.207   2.5762   7.7115   0.9822   6.8843   2.0244   8.4910   1.9077   25.702   3.9383   28.712   3.3222 -3.009962 5.152375 
1 1 1   18   33   18 o   15.669   3.7742   2.5183   0.9924   2.8508   2.2026   2.2456   1.8063   16.494   5.5952   14.844   5.0669 1.649853 7.548450 
1 1 1   18   33   19 o   30.414   2.2229   9.4602   0.9294   10.110   2.1934   8.9825   1.6128   31.198   3.5153   29.629   2.7216 1.569025 4.445732 
1 1 1   18   33   20 o   23.758   2.8849   6.3613   0.8750   4.4759   2.0122   7.8121   1.5483   19.934   5.0411   27.581   2.8068 -7.646759 5.769772 
1 1 1   18   33   21 o   15.890   3.5290   2.5588   1.0010   4.3469   1.9016   0.5714   2.1135   19.619   4.8642   12.162   5.1141 7.456557 7.057963 
1 1 1   18   33   22 o   40.597   2.0092   17.049   1.1534   17.332   2.3347   16.773   2.2794   40.924   2.8525   40.269   2.8302 0.6549263 4.018313 
1 1 1   18   33   23 o   13.937   3.4493   1.9664   0.8734   1.1028   1.8801   2.7156   1.6312   12.365   4.9700   15.509   4.7845 -3.143644 6.898680 
1 1 1   18   33   24 o   22.315   3.6654   5.8349   1.2072   3.4468   2.4330   8.1869   2.3962   17.260   5.8805   27.370   4.3774 -10.10978 7.330892 
1 1 1   18   33   25 o   47.644   1.9538   23.703   1.3163   23.273   2.6266   24.134   2.6388   47.197   2.7825   48.090   2.7436 -0.8928757 3.907678 
1 1 1   18   33   26 o   12.882   3.5338   0.2071   1.1476  -3.2655   2.3470   3.5297   2.2456   8.7417   4.2467   17.023   5.6495 -8.281039 7.067657 
1 1 1   18   33   27 o   11.078   3.7338  -0.8192   1.1372  -0.7895   1.5544  -0.9001   4.2363   8.5571   3.9351   13.600   6.3468 -5.042849 7.467686 
1 1 1   18   33   28 o   19.616   4.3117   5.1289   1.3256   4.2947   2.5160   6.0580   2.8017   18.051   5.9799   21.182   6.2133 -3.131096 8.623465 
1 1 1   18   33   29 o   31.135   2.9153   11.341   1.1594   9.1269   2.6450   13.068   2.0644   27.332   5.0267   34.937   2.9545 -7.604485 5.830674 
1 1 1   18   34    0 o   71.035   2.4287   50.849   2.3729   49.287   4.1411   52.946   5.5572   69.877   2.9631   72.193   3.8489 -2.316238 4.857358 
1 1 1   18   34    1 o   19.078   4.6146   3.1129   1.5966   0.7373   2.9860   5.8429   3.4314   14.816   6.1452   23.340   6.8858 -8.523578 9.229167 
1 1 1   18   34    2 o   26.975   4.5319   7.8231   1.6851   7.0717   3.0259   8.7675   3.8031   25.596   6.0075   28.353   6.7870 -2.756321 9.063819 
1 1 1   18   34    3 o   65.724   2.3606   43.919   2.0703   44.679   3.4867   42.808   5.0964   66.584   2.6183   64.864   3.9286 1.720924 4.721139 
1 1 1   18   34    4 o   43.514   1.0148   18.637   0.6067   21.510   1.4653   16.607   1.0353   46.313   1.5820   40.714   1.2714 5.598492 2.029562 
1 1 1   18   34    5 o  125.802   1.5765  158.392   2.7753  168.355   6.1655  150.236   5.0473  129.332   2.3836  122.273   2.0639 7.058617 3.152999 
1 1 1   18   34    6 o   71.535   1.3248   50.907   1.3080   55.127   3.0689   47.773   2.2794   74.062   2.0719   69.008   1.6516 5.054024 2.649594 
1 1 1   18   34    7 o   34.373   1.5789   11.743   0.7552   13.354   1.7418   10.509   1.3332   36.413   2.3917   32.332   2.0618 4.080933 3.157745 
1 1 1   18   34    8 o   19.016   2.5779   4.1490   0.6368   1.9907   1.4899   5.7600   1.1121   14.118   4.6017   23.913   2.3252 -9.794827 5.155842 
1 1 1   18   34    9 o   11.364   3.0878   0.6212   0.7595  -0.7096   1.7756   1.6159   1.3271   9.8119   4.3906   12.916   4.3430 -3.103657 6.175674 
1 1 1   18   34   10 o   34.057   1.8180   11.946   0.8498   9.5539   1.8002   14.085   1.6097   30.713   2.9307   37.401   2.1520 -6.687960 3.635902 
1 1 1   18   34   11 f   47.414   1.4976   22.574   0.9998   23.968   2.1473   21.360   1.8708   48.765   2.2017   46.063   2.0308 2.702850 2.995238 
1 1 1   18   34   12 o   14.685   3.4883   2.0791   0.8751   2.8662   1.7910   1.3271   1.7111   16.466   5.0000   12.904   4.8654 3.561348 6.976508 
1 1 1   18   34   13 o   26.384   2.4651   7.1290   0.9191   6.9888   1.8647   7.2653   1.8125   26.113   3.5704   26.655   3.3999 -0.5417042 4.930182 
1 1 1   18   34   14 o   22.629   2.7802   5.4295   0.8578   4.3684   1.7203   6.4850   1.7111   20.111   4.3981   25.147   3.4022 -5.036699 5.560422 
1 1 1   18   34   15 o   36.293   1.9945   13.419   1.0235   13.713   2.0767   13.133   2.0183   36.683   2.8305   35.903   2.8108 0.7802887 3.989014 
1 1 1   18   34   16 o   11.942   3.4332   0.6553   0.9297   1.2902   1.7326  -0.0799   2.0060   12.731   4.8676   11.153   4.8430 1.577762 6.866408 
1 1 1   18   34   17 o   24.919   2.8785   6.4607   1.0064   7.1025   2.2211   5.9290   1.8401   25.986   4.2736   23.851   3.8575 2.134569 5.757056 
1 1 1   18   34   18 o   13.339   3.1427   1.3097   0.8500  -1.3117   2.1842   2.9798   1.3916   10.174   4.6729   16.503   4.2037 -6.328085 6.285460 
1 1 1   18   34   19 o   16.526   3.5577   2.9448   0.8747   3.6004   2.1565   2.4975   1.4715   17.913   5.4961   15.139   4.5192 2.774457 7.115474 
1 1 1   18   34   20 o   17.387   3.5438   3.3111   0.9519   4.8507   2.0644   1.9937   1.7664   20.688   5.0308   14.087   4.9925 6.601213 7.087568 
1 1 1   18   34   21 o   35.823   2.1257   13.553   1.0435   15.541   1.9446   11.250   2.2518   38.913   2.4986   32.733   3.4397 6.180069 4.251408 
1 1 1   18   34   22 o   23.439   3.5667   6.3364   1.1502   7.3820   2.3378   5.3238   2.2641   25.558   4.7512   21.319   5.3209 4.238295 7.133444 
1 1 1   18   34   23 o   12.987   3.6535   1.3192   0.9759   1.0168   1.6896   1.7326   2.3101   11.848   4.7322   14.126   5.5675 -2.278642 7.306903 
1 1 1   18   34   24 o   26.459   3.3013   8.1341   1.1678   5.6033   2.3747   10.583   2.2979   21.536   5.4944   31.381   3.6612 -9.844904 6.602525 
1 1 1   18   34   25 o   35.116   2.5162   13.346   1.2368   14.469   2.3777   12.128   2.5774   36.890   3.2228   33.342   3.8651 3.547546 5.032415 
1 1 1   18   34   26 o   14.060   4.2526   1.0952   1.5368   2.3347   2.4207  -1.0598   4.2086   14.672   5.7200   13.448   6.2943 1.223888 8.505111 
1 1 1   18   34   27 o   22.683   3.5466   6.2114   1.1070   6.5587   2.2886   5.8859   2.1443   23.280   5.0571   22.087   4.9739 1.192888 7.093203 
1 1 1   18   34   28 o   11.599   3.9075  -1.1417   1.4220  -1.6558   2.1105  -0.0799   4.3592   9.1610   4.3277   14.038   6.5072 -4.876550 7.814920 
1 1 1   18   34   29 o   13.064   4.2386   0.3184   1.6710   0.5530   2.6327  -0.0891   4.5742   12.195   5.4076   13.933   6.5285 -1.737683 8.477283 
1 1 1   18   35    0 o   37.883   3.5338   14.639   1.8784   12.902   3.4253   16.749   4.1595   35.450   4.8311   40.316   5.1585 -4.866283 7.067548 
1 1 1   18   35    1 o   50.861   2.6615   26.272   1.9131   25.488   3.7202   27.101   3.9383   50.092   3.7133   51.631   3.8139 -1.538490 5.323043 
1 1 1   18   35    2 o   60.560   2.5707   37.079   2.1924   34.170   4.0950   40.431   4.7186   58.041   3.5277   63.079   3.7402 -5.038414 5.141375 
1 1 1   18   35    3 o   15.726   4.4757   0.2049   1.6528  -2.6972   3.0044   3.7540   3.6741   11.405   5.3311   20.048   7.1907 -8.643076 8.951327 
1 1 1   18   35    4 o   37.190   4.0548   16.031   1.8281   22.091   3.2963   8.4849   4.1042   46.647   3.5332   27.733   7.2995 18.91425 8.109652 
1 1 1   18   35    5 o   18.438   1.9316   3.3678   0.4950   4.1841   1.1551   2.7556   0.8663   20.350   2.8381   16.527   2.6209 3.822659 3.863120 
1 1 1   18   35    6 o   46.556   1.2707   21.884   0.8150   20.880   1.8463   22.677   1.4592   45.568   2.0258   47.545   1.5346 -1.976753 2.541430 
1 1 1   18   35    7 f   84.703   1.4052   72.301   1.6617   70.441   3.6280   73.872   3.0659   83.651   2.1686   85.755   1.7876 -2.104317 2.810347 
1 1 1   18   35    8 o   61.142   1.3552   37.633   1.1547   37.107   2.5498   38.068   2.1105   60.718   2.0997   61.566   1.7140 -0.8481331 2.710422 
1 1 1   18   35    9 o   58.430   1.4442   34.855   1.1643   29.851   2.5098   39.186   2.1719   54.409   2.3064   62.451   1.7389 -8.041935 2.888484 
1 1 1   18   35   10 o   10.252   3.1309  -0.2674   0.8442  -1.4070   2.0767   0.5130   1.4223   9.9279   4.5583   10.577   4.2932 -0.6487913 6.261720 
1 1 1   18   35   11 o   25.518   2.6039   7.0770   0.8540   4.4390   1.7603   9.5631   1.6589   20.321   4.4530   30.716   2.7004 -10.39457 5.207778 
1 1 1   18   35   12 o   26.316   2.2997   7.1665   0.7888   10.936   1.7756   4.1533   1.4193   32.828   2.7044   19.804   3.7202 13.02363 4.599323 
1 1 1   18   35   13 o   24.138   2.3235   5.9961   0.7819   5.6555   1.6927   6.2884   1.4531   23.439   3.6108   24.838   2.9251 -1.398964 4.646937 
1 1 1   18   35   14 o   18.579   3.2966   3.7688   0.8692   3.1979   1.7142   4.3561   1.7633   17.143   4.8070   20.015   4.5126 -2.872814 6.593259 
1 1 1   18   35   15 o   43.135   1.6667   18.949   1.0082   18.042   2.1381   19.759   1.9077   42.103   2.5391   44.168   2.1596 -2.065056 3.333347 
1 1 1   18   35   16 o   32.679   2.1827   10.944   1.0061   9.8120   1.9200   12.190   2.1135   30.903   3.1065   34.456   3.0670 -3.553026 4.365450 
1 1 1   18   35   17 o   27.653   2.3649   7.8923   0.9092   7.7138   1.6343   8.1162   2.0490   27.397   2.9826   27.910   3.6708 -0.5127468 4.729778 
1 1 1   18   35   18 o   14.126   4.0027   1.1081   1.2630   2.2733   2.0644  -0.7281   3.2532   15.080   5.3919   13.172   5.9173 1.908002 8.005380 
1 1 1   18   35   19 o   11.408   3.4991  -0.2458   1.0852   0.9708   2.1596  -1.4746   2.1811   12.874   5.2684   9.9417   4.6064 2.932117 6.998234 
1 1 1   18   35   20 o   17.192   3.6694   3.3582   0.9770   2.8140   2.2149   3.7878   1.7480   16.100   5.6017   18.284   4.7413 -2.183495 7.338880 
1 1 1   18   35   21 f   10.839   3.5394  -1.0912   1.1464  -0.2458   1.7080  -2.8170   3.4867   9.9074   4.3792   11.771   5.5616 -1.863538 7.078720 
1 1 1   18   35   22 o   33.413   2.6126   12.064   1.1725   10.709   2.7249   13.087   2.0582   31.351   4.3458   35.474   2.9010 -4.123913 5.225113 
1 1 1   18   35   23 o   32.786   2.4923   11.421   1.1405   10.985   2.0675   11.956   2.5436   32.270   3.2034   33.302   3.8191 -1.032154 4.984681 
1 1 1   18   35   24 o   12.821   3.6572   0.6975   1.0910  -1.2012   1.9599   3.0812   2.4607   9.3675   4.3504   16.274   5.8799 -6.906639 7.314329 
1 1 1   18   35   25 o   19.591   3.6785   4.7412   1.0498   5.4129   1.9415   3.9506   2.2856   21.432   4.6596   17.750   5.6932 3.682348 7.356916 
1 1 1   18   35   26 o   14.386   4.3695   1.4613   1.5152   1.6742   2.3716   1.0844   4.1963   13.666   5.5451   15.105   6.7545 -1.438380 8.739093 
1 1 1   18   35   27 o   12.625   3.6511   0.7849   1.0489  -1.0107   1.7572   3.4437   2.6020   8.8424   4.1114   16.408   6.0347 -7.565399 7.302160 
1 1 1   18   35   28 o   13.634   4.3170   0.8251   1.6384   1.4316   2.5160  -0.3072   4.6971   13.183   5.5632   14.085   6.6028 -0.9027805 8.634032 
1 1 1   18   36    0 o  115.060   2.4694  134.345   4.0134  131.214   7.7599  137.699   8.3128  113.712   3.4121  116.408   3.5706 -2.695595 4.938742 
1 1 1   18   36    1 o   45.834   3.0470   21.626   1.9511   23.034   3.6772   20.036   4.1564   47.535   3.8678   44.132   4.7091 3.403408 6.093902 
1 1 1   18   36    2 o   23.511   4.8779   6.0139   1.7300   6.3775   3.4130   5.6402   3.5082   24.150   6.7865   22.873   7.0084 1.277061 9.755727 
1 1 1   18   36    3 o   55.578   2.5843   31.322   1.9713   30.523   3.4314   32.400   4.6326   54.883   3.1261   56.273   4.1161 -1.390804 5.168690 
1 1 1   18   36    4 o   16.927   4.7448   1.7695   1.6591   0.7588   2.8969   3.1242   3.8830   14.573   6.0491   19.280   7.3116 -4.706550 9.489542 
1 1 1   18   36    5 f   42.363   1.0530   18.061   0.6226   17.372   1.3548   18.647   1.1520   41.600   1.6283   43.127   1.3356 -1.526348 2.105983 
1 1 1   18   36    6 o   64.657   1.2168   41.988   1.1018   42.013   2.3962   41.967   2.0398   64.652   1.8531   64.662   1.5773 -0.1000977E-01 2.433507 
1 1 1   18   36    7 o   18.306   2.6279   3.8292   0.6573   1.6435   1.5145   5.5050   1.1612   13.263   4.6304   23.350   2.4866 -10.08688 5.255829 
1 1 1   18   36    8 f   44.005   1.5431   19.691   0.9363   18.122   2.0859   20.969   1.6988   42.352   2.4626   45.658   1.8604 -3.306522 3.086301 
1 1 1   18   36    9 o   22.864   2.3792   5.2531   0.7514   6.0365   1.7818   4.6817   1.2995   24.271   3.6706   21.457   3.0280 2.813448 4.758332 
1 1 1   18   36   10 o   24.384   2.2356   6.1664   0.7462   5.2132   1.6343   6.9673   1.3732   22.546   3.6243   26.221   2.6184 -3.675182 4.471254 
1 1 1   18   36   11 o   11.406   3.3556   0.1253   0.9418   1.1735   1.6159  -1.3394   2.2579   12.340   4.7058   10.472   4.7849 1.867856 6.711171 
1 1 1   18   36   12 o   27.688   2.3801   7.9413   0.9177   6.4297   1.8432   9.4402   1.8278   24.966   3.6914   30.409   3.0054 -5.442545 4.760132 
1 1 1   18   36   13 o   44.781   1.6426   20.452   1.0301   18.306   2.1381   22.447   1.9876   42.448   2.5185   47.115   2.1093 -4.667332 3.285133 
1 1 1   18   36   14 o   30.900   2.4319   9.6468   1.0416   12.482   2.4545   7.5571   1.8094   34.729   3.5338   27.071   3.3419 7.657534 4.863803 
1 1 1   18   36   15 o   43.199   1.7139   18.704   1.0330   22.435   2.3654   15.812   1.8340   46.939   2.5197   39.459   2.3239 7.480453 3.427728 
1 1 1   18   36   16 o   18.953   3.2868   3.9011   0.9000   5.8644   1.9937   2.2856   1.6404   23.176   4.4604   14.729   4.8286 8.446586 6.573509 
1 1 1   18   36   17 o   12.583   3.3172   1.3832   0.7871   1.1213   1.4531   1.6927   1.7172   11.731   4.4656   13.436   4.9063 -1.705358 6.634313 
1 1 1   18   36   18 o   11.462   3.4451   0.3413   0.9627   0.5837   2.1473   0.1444   1.7449   12.273   5.1575   10.652   4.5688 1.620910 6.890132 
1 1 1   18   36   19 f   13.896   3.9556   0.4964   1.3698   2.8078   2.2641  -3.0443   3.4683   16.125   5.6584   11.668   5.5289 4.456748 7.911151 
1 1 1   18   36   20 o   10.798   3.1437   0.0524   0.8618  -2.0890   2.2241   1.4070   1.4070   9.4296   4.4506   12.166   4.4412 -2.736924 6.287453 
1 1 1   18   36   21 o   21.926   3.3538   5.5304   1.1550   9.8458   2.3747   1.4438   2.2487   30.286   3.9204   13.566   5.4426 16.72008 6.707527 
1 1 1   18   36   22 o   34.972   2.6349   13.207   1.2837   14.620   2.4545   11.658   2.6911   37.202   3.2989   32.743   4.1094 4.459217 5.269769 
1 1 1   18   36   23 o   11.640   3.9262  -1.8400   1.4614  -2.5436   2.2118  -0.4700   4.3069   8.9164   4.2820   14.364   6.5822 -5.447413 7.852468 
1 1 1   18   36   24 o   15.394   3.6526   2.6521   1.0164   1.1858   2.2211   3.8891   1.8739   12.812   5.3060   17.976   5.0212 -5.164420 7.305232 
1 1 1   18   36   25 o   14.704   3.7932   2.0011   1.1745  -0.3656   2.4515   4.1779   2.2548   11.232   5.0861   18.176   5.6288 -6.943755 7.586310 
1 1 1   18   36   26 o   12.260   4.0605  -0.6341   1.5295  -0.6083   2.3040  -0.6851   4.5496   10.595   4.8382   13.925   6.5224 -3.329700 8.120932 
1 1 1   18   36   27 o   15.296   3.8897   2.2068   1.2867   4.1134   1.9046  -1.7633   3.9659   18.133   5.0613   12.460   5.9079 5.673524 7.779467 
1 1 1   18   37    0 o   37.373   3.7086   14.524   1.9256   14.577   3.4867   14.460   4.3008   37.603   4.6362   37.143   5.7896 0.4607620 7.417115 
1 1 1   18   37    1 o   35.791   3.6358   13.836   1.6580   15.477   2.8570   11.566   3.9506   38.962   3.6663   32.620   6.2796 6.342594 7.271533 
1 1 1   18   37    2 o   57.075   2.8887   33.470   2.3192   37.721   4.6756   29.285   4.6019   60.759   3.8477   53.391   4.3096 7.368008 5.777312 
1 1 1   18   37    3 o   35.982   3.2266   13.350   1.6118   13.372   3.6188   13.332   2.9061   35.888   5.0418   36.076   4.0278 -0.1876526 6.453103 
1 1 1   18   37    4 o   20.065   4.5547   4.2187   1.4830   3.4222   3.2410   4.8906   2.7341   18.910   6.7564   21.221   6.1101 -2.311314 9.109463 
1 1 1   18   37    5 o   20.197   4.6822   3.2180   1.4478   0.5806   2.1350   8.7736   4.4974   12.590   5.2074   27.804   7.7828 -15.21449 9.364302 
1 1 1   18   37    6 o   39.177   1.2517   15.694   0.6660   13.716   1.5145   17.246   1.1889   36.901   2.0521   41.454   1.4339 -4.553780 2.503487 
1 1 1   18   37    7 o   66.539   1.3353   44.575   1.2409   44.464   2.7279   44.667   2.2764   66.424   2.0534   66.654   1.7076 -0.2306595 2.670662 
1 1 1   18   37    8 o   16.185   2.7839   2.6465   0.6483   4.5896   1.5667   1.2749   1.1059   20.804   3.9092   11.566   3.9646 9.238647 5.567725 
1 1 1   18   37    9 o   12.911   2.9714   1.4775   0.7003  -0.0307   1.7234   2.5098   1.1796   10.509   4.5250   15.312   3.8524 -4.802868 5.942821 
1 1 1   18   37   10 o   31.046   1.8192   9.6845   0.7910   11.204   1.7725   8.4603   1.4285   33.205   2.6691   28.887   2.4725 4.317688 3.638308 
1 1 1   18   37   11 o   21.607   2.7769   4.7113   0.8053   6.6355   2.0337   3.4499   1.3332   25.275   4.0230   17.938   3.8289 7.337334 5.553839 
1 1 1   18   37   12 o   31.606   2.2243   10.221   0.9914   11.283   2.1012   9.2713   1.8770   33.151   3.1693   30.061   3.1219 3.089260 4.448673 
1 1 1   18   37   13 o   15.331   3.6514   2.3670   0.9686   1.4899   2.1135   3.1089   1.7879   13.798   5.3518   16.864   4.9688 -3.066060 7.302835 
1 1 1   18   37   14 o   18.262   3.3795   3.6074   0.8928   5.0903   1.9999   2.4115   1.6128   21.476   4.7807   15.048   4.7780 6.428215 6.758975 
1 1 1   18   37   15 f   29.346   2.9629   9.4726   1.1214   7.4281   2.5283   11.102   2.0152   25.860   5.0690   32.831   3.0691 -6.970852 5.925724 
1 1 1   18   37   16 o   13.833   3.9057   0.8321   1.2557   2.4484   2.0675  -1.6681   3.1979   15.419   5.4075   12.246   5.6370 3.172319 7.811301 
1 1 1   18   37   17 o   20.669   3.1166   4.7304   0.9332   7.4557   1.9630   2.2610   1.7787   26.642   3.6840   14.695   5.0280 11.94754 6.233144 
1 1 1   18   37   18 o   11.036   3.6532  -1.6504   1.2526  -2.3869   1.9937  -0.4055   3.3700   8.5784   4.1065   13.494   6.0431 -4.915649 7.306385 
1 1 1   18   37   19 o   12.028   3.5225   0.0555   1.1022  -2.4515   2.5989   1.9016   1.9139   10.106   4.7875   13.950   5.1683 -3.844311 7.044936 
1 1 1   18   37   20 o   11.610   3.4983   0.3881   0.9861  -0.4762   2.5928   0.9185   1.5913   11.770   5.2850   11.451   4.5849 0.3186998 6.996633 
1 1 1   18   37   21 f   13.440   3.5580   0.9939   1.0589  -1.4008   2.0552   3.5389   2.1842   9.5211   4.4345   17.359   5.5652 -7.837683 7.115947 
1 1 1   18   37   22 o   17.730   4.0238   3.6987   1.1967   5.5050   2.5344   2.0828   2.2671   21.054   5.8257   14.407   5.5522 6.647581 8.047665 
1 1 1   18   37   23 o   36.810   2.4133   14.545   1.2556   14.180   2.5283   14.905   2.4945   36.299   3.4825   37.320   3.3420 -1.020988 4.826652 
1 1 1   18   37   24 o   10.983   3.8080  -3.1002   1.5677  -3.8369   2.3777  -1.6742   4.6019   8.4079   4.1288   13.557   6.3997 -5.149292 7.615932 
1 1 1   18   37   25 o   27.664   3.5563   9.1438   1.3601   9.0163   2.7894   9.2651   2.6542   27.086   5.3393   28.241   4.6992 -1.155466 7.112658 
1 1 1   18   37   26 o   18.869   3.7922   4.0172   1.5007   8.0333   2.4545  -2.3009   3.8615   25.713   4.9496   12.025   5.7466 13.68744 7.584343 
1 1 1   18   37   27 o   10.659   3.4949  -0.8491   1.1654   0.3256   1.6773  -3.5236   3.8185   10.192   4.4270   11.127   5.4092 -0.9357052 6.989835 
1 1 1   18   38    0 o   79.065   2.5917   63.336   2.8326   68.386   6.6017   59.541   4.9613   81.618   4.0443   76.512   3.2421 5.105659 5.183404 
1 1 1   18   38    1 o   72.867   2.5624   53.431   2.5852   61.575   6.0856   47.416   4.4943   77.485   3.9270   68.248   3.2926 9.236374 5.124708 
1 1 1   18   38    2 o   12.948   4.0618  -0.7526   1.4785  -0.1843   3.0966  -1.2718   2.8293   13.806   6.0063   12.089   5.4698 1.716274 8.123696 
1 1 1   18   38    3 o   67.252   2.8010   46.500   2.6403   46.679   4.9152   46.292   5.7047   67.534   3.6391   66.970   4.2591 0.5639877 5.602050 
1 1 1   18   38    4 o   24.561   5.0762   6.7725   1.8684   7.1516   3.3700   6.3007   4.1933   25.284   6.5958   23.839   7.7179 1.444574 10.15242 
1 1 1   18   38    5 o   42.385   3.4884   18.849   2.0510   19.363   3.7325   18.223   4.5527   43.247   4.3153   41.523   5.4821 1.724037 6.976776 
1 1 1   18   38    6 o   15.695   4.1752   1.5635   0.6962   0.8970   0.8387   4.8200   4.0980   9.8763   3.4459   21.513   7.6063 -11.63641 8.350475 
1 1 1   18   38    7 o   21.432   2.0419   4.5031   0.5983   6.1655   1.4930   3.3915   0.9984   24.592   3.0355   18.273   2.7320 6.319782 4.083839 
1 1 1   18   38    8 o   12.437   3.9330  -0.6476   1.3428  -0.3441   2.2088  -1.1182   3.4253   11.422   5.0201   13.452   6.0558 -2.030172 7.866032 
1 1 1   18   38    9 o   53.876   1.3916   29.060   1.0204   30.760   2.4699   27.863   1.7388   55.136   2.2398   52.616   1.6523 2.520084 2.783301 
1 1 1   18   38   10 o   34.268   1.8978   12.134   0.8964   10.325   1.9292   13.704   1.6742   31.760   3.0372   36.776   2.2763 -5.016294 3.795503 
1 1 1   18   38   11 o   14.610   3.0529   2.2339   0.7207   0.9001   1.8678   3.0720   1.1735   12.293   4.9484   16.927   3.5769 -4.634356 6.105803 
1 1 1   18   38   12 o   31.483   2.2919   10.393   0.9745   8.9917   2.2272   11.483   1.7326   29.395   3.7885   33.572   2.5805 -4.177013 4.583796 
1 1 1   18   38   13 o   12.350   3.3677   1.1805   0.8264   1.0260   1.8463   1.3056   1.4961   12.431   4.9526   12.269   4.5647 0.1620665 6.735308 
1 1 1   18   38   14 o   32.036   2.3224   10.641   1.0452   10.328   2.2118   10.921   1.9814   31.513   3.5095   32.560   3.0427 -1.047909 4.644822 
1 1 1   18   38   15 o   35.720   2.0498   13.027   1.0256   14.534   2.2886   11.803   1.8586   37.523   3.0496   33.917   2.7399 3.606472 4.099686 
1 1 1   18   38   16 o   16.510   3.3804   2.6925   1.0433  -0.7803   2.6296   4.9766   1.7295   11.722   5.2900   21.298   4.2101 -9.575896 6.760866 
1 1 1   18   38   17 o   49.161   1.8554   24.647   1.2639   26.806   2.9276   23.006   2.2241   50.901   2.8758   47.422   2.3450 3.478943 3.710732 
1 1 1   18   38   18 o   20.755   3.5387   4.9634   1.0378   6.1348   2.1258   3.8461   2.0275   23.298   4.7269   18.212   5.2675 5.085911 7.077456 
1 1 1   18   38   19 o   8.9349   3.1324  -3.8769   1.1963  -3.0505   1.8002  -5.5142   3.5666   7.4621   3.6453   10.408   5.0950 -2.945537 6.264734 
1 1 1   18   38   20 o   17.386   4.0453   3.4684   1.1510   4.6449   2.5774   2.5190   2.0797   19.542   6.0111   15.230   5.4153 4.311522 8.090623 
1 1 1   18   38   21 o   16.740   3.9574   3.0175   1.2148   0.8079   2.3255   5.4344   2.5436   12.567   5.3282   20.913   5.8528 -8.345498 7.914893 
1 1 1   18   38   22 o   49.354   1.9893   25.559   1.3868   27.316   2.8078   23.845   2.7402   51.083   2.7483   47.625   2.8769 3.457935 3.978621 
1 1 1   18   38   23 o   16.670   3.9417   2.9131   1.3331   5.9720   2.5405  -0.4639   2.8047   21.561   5.7744   11.780   5.3670 9.780543 7.883417 
1 1 1   18   38   24 o   16.410   4.1600   3.2559   1.1922   2.6941   2.0337   4.0520   2.8815   15.130   5.3574   17.690   6.3657 -2.559415 8.320098 
1 1 1   18   38   25 o   16.292   4.1282   3.3759   1.2109   3.0167   2.3900   3.7448   2.4545   15.632   5.7786   16.952   5.8970 -1.320083 8.256371 
1 1 1   18   38   26 o   12.939   3.7634   1.5290   1.0790   1.1889   1.8739   1.9907   2.5436   11.944   4.9011   13.934   5.7126 -1.989737 7.526887 
1 1 1   18   39    0 o   13.000   3.8518   0.2146   1.2269  -1.0629   2.3808   1.5729   2.5313   11.118   5.0245   14.882   5.8395 -3.764472 7.703645 
1 1 1   18   39    1 o   30.758   4.4947   10.501   1.8785   11.477   3.3577   9.2621   4.2639   33.072   5.0764   28.444   7.4188 4.627869 8.989367 
1 1 1   18   39    2 o   25.094   4.9214   6.9481   2.0515   11.068   3.8584   2.2702   4.3807   31.600   6.3285   18.588   7.5386 13.01240 9.842772 
1 1 1   18   39    3 o   17.484   4.9940   1.9196   1.9263   2.7126   3.5789   0.9953   4.1718   18.056   6.9723   16.912   7.1517 1.144213 9.988008 
1 1 1   18   39    4 o   26.810   4.7024   8.1956   1.9799   11.969   3.5819   3.5328   4.4267   33.606   5.3294   20.015   7.7490 13.59085 9.404763 
1 1 1   18   39    5 o   16.058   4.5741   1.4261   1.4330   0.1260   2.1903   3.8861   4.1441   11.977   5.1274   20.139   7.5763 -8.162087 9.148280 
1 1 1   18   39    6 f   48.830   2.9890   24.899   2.0416   30.038   4.2179   20.079   3.9567   53.866   3.9151   43.794   4.5175 10.07245 5.977924 
1 1 1   18   39    7 o   29.441   4.2216   8.1232   0.9699   7.1301   1.1889   12.521   5.2654   26.544   2.2394   32.338   8.1408 -5.793924 8.443242 
1 1 1   18   39    8 f   67.691   1.3995   46.130   1.3333   48.965   2.8723   43.675   2.4883   69.597   2.0635   65.786   1.8912 3.810165 2.799091 
1 1 1   18   39    9 o   27.867   2.0859   7.8525   0.8118   9.2037   1.8493   6.7953   1.4469   29.946   3.0878   25.789   2.8053 4.156839 4.171873 
1 1 1   18   39   10 o   60.293   1.4903   36.757   1.2691   38.827   2.6419   34.843   2.4422   61.916   2.1335   58.671   2.0813 3.244888 2.980535 
1 1 1   18   39   11 o   17.416   3.2111   3.3534   0.8166   2.4545   1.7203   4.1656   1.5544   15.232   4.9446   19.601   4.0980 -4.369608 6.422110 
1 1 1   18   39   12 o   13.485   3.2924   1.5291   0.8278   3.1058   1.7787   0.1567   1.5483   16.792   4.9587   10.178   4.3325 6.614539 6.584747 
1 1 1   18   39   13 o   12.050   3.7517  -0.0074   1.0988   0.4332   1.6282  -0.9216   3.3792   10.842   4.5197   13.259   5.9895 -2.417498 7.503477 
1 1 1   18   39   14 f   14.786   3.3911   2.2807   0.8237   3.1273   1.7603   1.5360   1.5483   16.764   4.9273   12.808   4.6605 3.956308 6.782254 
1 1 1   18   39   15 o   44.011   1.9819   19.843   1.2136   21.105   2.7556   18.850   2.1688   45.133   3.0527   42.889   2.5284 2.244186 3.963823 
1 1 1   18   39   16 o   19.973   3.5883   4.5891   1.0119   4.3684   2.2211   4.7739   1.8586   19.363   5.4854   20.584   4.6274 -1.220238 7.176528 
1 1 1   18   39   17 o   15.515   4.3564   1.8946   1.4700   2.9676   2.4023   0.2028   3.7878   16.416   5.8218   14.614   6.4824 1.802721 8.712867 
1 1 1   18   39   18 o   28.850   2.7184   8.8818   1.1057   9.7352   2.3531   8.1254   2.0859   30.122   3.9061   27.578   3.7818 2.544031 5.436891 
1 1 1   18   39   19 o   11.118   3.5198  -0.3414   1.1076  -0.3686   1.9169  -0.3041   2.6235   10.264   4.5781   11.973   5.3476 -1.708995 7.039607 
1 1 1   18   39   20 o   31.036   2.7885   10.500   1.2233   10.073   2.4269   10.933   2.4668   30.365   3.9961   31.706   3.8902 -1.340195 5.576966 
1 1 1   18   39   21 o   35.037   2.7202   13.470   1.3285   16.113   2.6880   10.887   2.6266   38.730   3.4702   31.344   4.1899 7.385338 5.440349 
1 1 1   18   39   22 o   12.958   3.6417   0.6499   1.1900   2.9368   2.0152  -2.6481   2.9061   15.606   5.3515   10.309   4.9406 5.296955 7.283408 
1 1 1   18   39   23 o   13.844   4.3295   0.9075   1.5214   0.2243   2.4177   2.0675   4.1042   11.831   5.2223   15.857   6.9070 -4.025635 8.659018 
1 1 1   18   39   24 o   13.091   3.6776   1.6846   1.0108   1.7050   2.2518   1.6681   1.8340   13.358   5.4100   12.824   4.9831 0.5331945 7.355210 
1 1 1   18   39   25 o   22.433   4.0116   6.5722   1.2818   7.8428   2.6757   5.4036   2.4607   24.720   5.5487   20.146   5.7952 4.574270 8.023273 
1 1 1   18   40    0 o   17.982   5.1284   1.9168   2.0353  -0.0276   3.7325   4.2486   4.4759   15.077   6.5768   20.887   7.8706 -5.809630 10.25672 
1 1 1   18   40    1 o   28.233   4.4475   9.0095   1.6733   9.8304   2.7617   7.7476   4.2455   30.661   4.5036   25.805   7.6707 4.856512 8.895037 
1 1 1   18   40    2 o   75.731   2.8683   59.204   2.9690   57.449   5.1272   61.618   7.0533   74.797   3.4274   76.664   4.6001 -1.866669 5.736566 
1 1 1   18   40    3 o   23.873   5.4030   6.5232   2.0640   6.9120   3.7448   6.0457   4.5988   24.498   7.1825   23.249   8.0733 1.248795 10.80591 
1 1 1   18   40    4 o   33.169   4.5297   12.606   2.0236   15.351   3.7540   9.3972   4.3899   38.093   4.9274   28.245   7.6023 9.848259 9.059448 
1 1 1   18   40    5 o   15.883   4.8278  -0.2023   1.9785  -2.8416   3.4990   3.2317   4.5527   12.197   5.7141   19.570   7.7832 -7.373157 9.655560 
1 1 1   18   40    6 f   11.667   3.9700  -4.4313   1.8413  -3.3915   3.1119  -5.9382   4.5097   10.926   5.2056   12.408   5.9954 -1.482334 7.939959 
1 1 1   18   40    7 o   45.505   2.8006   22.020   0.9851   22.327   1.2411   20.837   4.7770   47.138   1.3164   43.871   5.4443 3.266682 5.601178 
1 1 1   18   40    8 o   41.266   3.0764   17.665   1.1082   17.443   1.4377   18.410   4.8353   41.590   1.7284   40.943   5.9050 0.6470604 6.152736 
1 1 1   18   40    9 o   58.853   1.3731   34.835   1.1296   37.079   2.5221   33.015   2.0459   60.512   2.0840   57.193   1.7886 3.318672 2.746299 
1 1 1   18   40   10 o   56.114   1.6025   32.170   1.2245   30.775   2.8600   33.214   2.1412   54.904   2.6046   57.324   1.8676 -2.420601 3.204973 
1 1 1   18   40   11 o   34.867   2.0231   12.468   0.9655   12.571   2.2641   12.392   1.6835   34.860   3.2473   34.873   2.4137 -0.1269913E-01 4.046137 
1 1 1   18   40   12 o   24.618   2.9395   6.4761   0.9908   6.8383   2.1811   6.1747   1.8155   24.964   4.5360   24.272   3.7400 0.6914978 5.878996 
1 1 1   18   40   13 o   28.254   2.8330   8.6906   1.0449   7.5571   2.4023   9.5631   1.8493   26.095   4.7811   30.413   3.0404 -4.317633 5.665979 
1 1 1   18   40   14 o   13.294   4.1587   0.0090   1.4726   0.0799   2.4453  -0.0983   3.7018   12.209   5.3245   14.380   6.3898 -2.171064 8.317416 
1 1 1   18   40   15 o   34.829   2.1287   12.515   1.0374   13.726   2.3194   11.535   1.8770   36.257   3.1985   33.400   2.8099 2.857212 4.257413 
1 1 1   18   40   16 o   43.691   1.8646   19.578   1.1450   22.714   2.4945   16.917   2.1166   46.891   2.6598   40.490   2.6137 6.401188 3.729125 
1 1 1   18   40   17 o   16.423   4.0034   3.0157   1.1249   2.7341   2.5713   3.2348   1.9999   16.078   5.9837   16.769   5.3201 -0.6916256 8.006757 
1 1 1   18   40   18 o   13.880   3.9030   1.6449   1.1423   1.8033   2.3839   1.4991   2.1934   14.257   5.6441   13.503   5.3923 0.7542467 7.805915 
1 1 1   18   40   19 o   12.923   4.1199  -0.0455   1.4667   0.3840   2.2610  -0.8387   4.1748   11.892   5.1523   13.955   6.4302 -2.062794 8.239757 
1 1 1   18   40   20 o   19.308   4.0833   4.4570   1.4211   6.4881   2.0828   0.0952   4.4728   23.729   4.5510   14.886   6.7809 8.843269 8.166511 
1 1 1   18   40   21 o   23.129   3.8013   6.6334   1.2934   9.3266   2.6757   4.1134   2.5037   28.384   4.7134   17.874   5.9653 10.50971 7.602676 
1 1 1   18   40   22 o   24.335   3.7851   7.3006   1.2876   8.4418   2.3962   5.9750   2.7832   27.316   4.3859   21.354   6.1702 5.962812 7.570166 
1 1 1   18   40   23 o   17.238   4.0966   3.1856   1.5145   6.4973   2.6388  -1.2749   3.5543   22.247   5.8520   12.229   5.7344 10.01841 8.193225 
1 1 1   18   40   24 o   30.892   2.7470   10.758   1.1901   11.895   2.3409   9.5816   2.4207   32.827   3.5654   28.958   4.1798 3.869648 5.493912 
1 1 1   18   41    0 o   29.408   5.2565   10.207   2.1913   10.899   4.2516   9.4710   4.5220   30.634   7.0765   28.182   7.7746 2.452709 10.51291 
1 1 1   18   41    1 o   25.468   5.0588   7.5538   2.0836   11.001   3.8891   3.5758   4.4882   31.083   6.4698   19.852   7.7785 11.23139 10.11751 
1 1 1   18   41    2 o   26.069   5.1599   8.0566   2.0290   9.7321   3.8123   6.1501   4.3377   29.036   6.6968   23.101   7.8518 5.935043 10.31979 
1 1 1   18   41    3 o   36.923   3.7274   14.714   1.9346   13.062   3.8861   16.352   3.8523   34.684   5.6022   39.163   4.9182 -4.479519 7.454754 
1 1 1   18   41    4 o   39.570   4.3904   18.207   2.0951   20.595   3.4468   14.506   5.3422   44.458   3.8764   34.683   7.8789 9.775349 8.780869 
1 1 1   18   41    5 o   16.518   4.7216   0.9709   1.6396  -1.5514   2.5713   5.4098   4.5251   11.006   5.0612   22.030   7.9722 -11.02410 9.443112 
1 1 1   18   41    6 o   26.549   5.2435   8.1375   2.0811   4.8722   3.6465   12.478   4.8476   20.872   7.1947   32.226   7.6298 -11.35386 10.48699 
1 1 1   18   41    7 o   19.773   5.4222   3.7199   2.1418   2.5805   3.8646   5.1364   4.8046   17.826   7.1419   21.720   8.1604 -3.893660 10.84432 
1 1 1   18   41    8 o   42.215   3.1677   18.582   1.1347   18.315   1.4592   19.516   5.1026   42.603   1.7126   41.828   6.0995 0.7749252 6.335363 
1 1 1   18   41    9 o   11.852   3.4882  -0.1113   1.0062   1.4961   1.4285  -3.9414   3.4038   12.558   4.4857   11.147   5.3431 1.411405 6.976408 
1 1 1   18   41   10 o   28.530   2.0458   8.4604   0.8040   7.5909   1.7725   9.1822   1.4715   27.063   3.2749   29.997   2.4527 -2.934319 4.091554 
1 1 1   18   41   11 o   44.689   1.6186   20.324   0.9989   20.518   2.2886   20.174   1.7725   44.776   2.5557   44.601   1.9871 0.1749916 3.237278 
1 1 1   18   41   12 o   40.865   1.9086   17.037   1.0610   18.011   2.5651   16.349   1.8094   41.687   3.0766   40.043   2.2593 1.644382 3.817101 
1 1 1   18   41   13 o   17.394   3.7741   3.4500   1.0141   3.5727   2.1381   3.3393   1.9292   17.653   5.4841   17.135   5.1866 0.5170956 7.548203 
1 1 1   18   41   14 o   13.284   3.8638   0.9527   1.1936  -0.1751   2.8355   1.7725   2.0613   12.657   5.6124   13.911   5.3120 -1.253165 7.727620 
1 1 1   18   41   15 o   22.898   3.1399   5.5581   1.0244   11.416   2.5805   1.7019   1.6988   32.585   3.9596   13.210   4.8742 19.37467 6.279852 
1 1 1   18   41   16 o   19.802   3.9017   4.5768   1.1277   5.7385   2.5221   3.6372   2.0398   21.923   5.7000   17.680   5.3295 4.243904 7.803424 
1 1 1   18   41   17 o   16.804   3.5971   3.2561   0.9465   4.1994   1.9630   2.3777   1.8278   18.897   5.0825   14.711   5.0916 4.185895 7.194176 
1 1 1   18   41   18 o   16.557   3.9645   3.1529   1.1640   1.8217   2.4422   4.3653   2.2241   14.192   5.6810   18.922   5.5314 -4.729925 7.929039 
1 1 1   18   41   19 o   15.185   4.0926   2.4809   1.1967   2.6358   2.8017   2.3654   2.0890   15.679   6.1452   14.691   5.4068 0.9877138 8.185175 
1 1 1   18   41   20 o   24.353   3.3743   7.0641   1.1128   7.8305   2.0337   6.1379   2.4576   26.636   3.8175   22.071   5.5651 4.564880 6.748584 
1 1 1   18   41   21 o   31.606   2.8294   11.260   1.1955   9.7259   2.7525   12.439   2.1135   29.041   4.7389   34.171   3.0926 -5.129961 5.658760 
1 1 1   18   41   22 o   13.045   4.1477   0.2111   1.5791   1.1858   2.4791  -1.4991   4.3499   12.920   5.4906   13.170   6.2183 -0.2494469 8.295441 
1 1 1   18   41   23 o   11.336   3.5064   0.1906   1.0942   1.1274   1.8340  -1.1950   2.7126   11.844   4.8523   10.828   5.0630 1.015706 7.012745 
1 1 1   18   42    0 o   25.854   5.5372   7.9285   2.2129   5.7170   4.0397   10.608   4.8937   22.294   7.5773   29.413   8.0762 -7.118666 11.07431 
1 1 1   18   42    1 o   15.410   4.8506  -0.3728   2.0484  -1.2595   3.5328   0.8509   4.8753   13.403   6.0842   17.416   7.5561 -4.012524 9.701154 
1 1 1   18   42    2 o   44.331   3.4011   20.943   2.1310   20.807   4.1718   21.086   4.3561   44.237   4.7153   44.426   4.9027 -0.1891975 6.802218 
1 1 1   18   42    3 o   18.267   5.2187   2.0103   2.2266   4.5619   4.0643  -1.0813   4.9244   20.603   7.5456   15.931   7.2115 4.672642 10.43748 
1 1 1   18   42    4 o   14.387   4.6274  -1.2682   2.0143  -0.7711   3.4621  -1.9599   4.8169   13.646   6.1179   15.128   6.9442 -1.481449 9.254778 
1 1 1   18   42    5 o   16.417   4.6330  -0.4050   2.0127   5.2255   3.8369  -6.6171   4.2332   21.351   7.3782   11.483   5.6055 9.867844 9.266026 
1 1 1   18   42    6 o   15.061   4.7217  -0.3307   2.0079   0.7741   3.5174  -1.8002   4.6787   15.190   6.5002   14.932   6.8501 0.2580452 9.443322 
1 1 1   18   42    7 o   15.616   4.7768   0.5442   1.7234  -1.0138   2.6604   3.4099   4.8937   11.644   5.2841   19.588   7.9591 -7.943294 9.553509 
1 1 1   18   42    8 o   21.807   3.7921   4.5802   0.8051   3.8799   1.0322   7.0625   3.6587   19.465   2.6514   24.149   7.1057 -4.684620 7.584235 
1 1 1   18   42    9 o   19.923   4.5591   3.7940   1.0488   2.7955   1.3578   7.1823   4.6080   15.933   4.2008   23.913   8.0928 -7.980290 9.118106 
1 1 1   18   42   10 o   21.286   4.2140   5.2203   1.2887   6.3683   1.7603   2.0828   4.8107   24.646   3.5711   17.926   7.6341 6.720074 8.428044 
1 1 1   18   42   11 o   27.261   2.1826   7.7347   0.8326   7.5418   1.7971   7.9012   1.5514   26.855   3.3460   27.668   2.8035 -0.8134575 4.365261 
1 1 1   18   42   12 o   11.967   3.3476   0.9672   0.8575   1.6773   1.7510   0.2857   1.6804   13.307   4.9408   10.626   4.5183 2.680845 6.695269 
1 1 1   18   42   13 o   18.915   3.5106   4.1211   0.9557   4.7002   1.9538   3.5666   1.8708   20.237   4.8774   17.594   5.0506 2.643551 7.021238 
1 1 1   18   42   14 o   13.557   3.5510   1.6855   0.9422   0.7465   1.9845   2.5344   1.7940   11.992   4.9940   15.123   5.0496 -3.131288 7.101990 
1 1 1   18   42   15 o   16.667   4.0450   3.1430   1.1432   3.1549   2.5713   3.1334   2.0582   16.789   6.0161   16.545   5.4087 0.2440910 8.089911 
1 1 1   18   42   16 o   16.795   4.0545   3.1740   1.1185   4.6111   2.7679   2.1995   1.8770   19.254   6.2721   14.336   5.1398 4.918239 8.109047 
1 1 1   18   42   17 o   14.742   3.8838   2.2370   1.0919   3.3055   2.3962   1.3425   2.0060   16.676   5.8241   12.807   5.1395 3.868719 7.767531 
1 1 1   18   42   18 o   13.497   4.1160   0.7117   1.3920   1.7234   2.0890  -1.3087   4.1718   13.504   5.3031   13.489   6.2964 0.1473522E-01 8.232095 
1 1 1   18   42   19 o   16.016   4.1149   3.1119   1.1962   3.3853   2.6358   2.8846   2.1903   16.512   6.0737   15.519   5.5534 0.9932404 8.229836 
1 1 1   18   42   20 o   28.157   3.7943   9.6617   1.4374   8.7982   3.2256   10.356   2.5928   25.973   6.2714   30.342   4.2725 -4.369537 7.588523 
1 1 1   18   42   21 o   20.873   4.2908   5.8584   1.3516   6.5464   2.6849   5.1610   2.7218   22.270   5.9235   19.477   6.2093 2.792885 8.581561 
1 1 1   18   42   22 o   12.283   3.7752   0.3511   1.2933  -1.3916   2.7187   1.9323   2.4668   10.686   5.0117   13.880   5.6472 -3.194012 7.550365 
1 1 1   18   42   23 o   12.491   3.8162   1.0548   1.2179   1.1612   2.1473   0.9155   2.8140   12.201   5.1438   12.781   5.6388 -0.5802603 7.632494 
1 1 1   18   43    0 o   23.025   4.9565   6.0143   1.6496   4.8476   2.6327   7.9718   4.4175   20.586   6.0181   25.464   7.8771 -4.878546 9.912930 
1 1 1   18   43    1 o   22.560   4.5086   5.8024   1.5244   3.9045   2.7648   8.1346   3.3976   18.763   6.2686   26.357   6.4819 -7.593700 9.017243 
1 1 1   18   43    2 o   15.826   4.4635   1.3348   1.6039   3.1519   2.5344  -1.7971   4.3684   17.231   5.9924   14.420   6.6168 2.810485 8.927019 
1 1 1   18   43    3 o   21.687   5.4307   5.4304   2.0626   5.3821   3.6587   5.4927   4.7278   21.461   7.2112   21.913   8.1221 -0.4520035 10.86142 
1 1 1   18   43    4 o   30.760   5.2780   11.807   2.3165   14.297   4.2639   8.8443   5.0719   35.219   6.2792   26.301   8.4854 8.917379 10.55602 
1 1 1   18   43    5 f   14.329   4.5138  -0.5572   1.8618  -1.8739   3.5512   0.8940   3.9137   12.810   5.9133   15.847   6.8212 -3.037238 9.027541 
1 1 1   18   43    6 o   34.297   4.6804   13.598   2.2142   10.614   4.0335   17.231   4.9091   29.714   6.9114   38.879   6.3133 -9.164570 9.360822 
1 1 1   18   43    7 o   39.609   3.7728   17.240   2.0997   18.684   4.5803   16.017   3.8769   40.950   5.5927   38.269   5.0653 2.680363 7.545521 
1 1 1   18   43    8 o   13.186   4.3976  -2.6997   2.0155  -1.7756   3.2993  -4.1503   5.1794   12.283   5.6814   14.089   6.7141 -1.805840 8.795275 
1 1 1   18   43    9 o   12.539   4.0270  -0.5698   1.3916  -0.2857   2.1289  -1.1059   4.0182   11.025   4.8791   14.052   6.4080 -3.027298 8.054094 
1 1 1   18   43   10 o   27.930   4.8233   8.3914   1.2851   7.2960   1.6404   12.352   5.9320   26.471   3.0985   29.389   9.1354 -2.918110 9.646620 
1 1 1   18   43   11 o   15.000   4.6883   0.9742   1.4804   0.7557   2.0152   1.5790   5.5787   12.119   5.0387   17.882   7.9077 -5.763065 9.376596 
1 1 1   18   43   12 o   20.300   3.0955   4.5917   0.8364   4.4667   2.0828   4.6756   1.3978   19.527   5.2278   21.073   3.3165 -1.545664 6.191020 
1 1 1   18   43   13 o   14.637   4.3742   1.2577   1.4997   1.5790   2.4422   0.7465   3.8861   14.078   5.6620   15.196   6.6690 -1.117783 8.748400 
1 1 1   18   43   14 o   15.929   3.6327   2.8285   0.9796   1.6742   2.0275   3.9076   1.8954   13.559   5.2454   18.298   5.0271 -4.739305 7.265340 
1 1 1   18   43   15 o   10.959   3.1916  -0.0138   0.9160  -2.1780   2.0183   1.7848   1.6773   8.6911   4.1536   13.226   4.8471 -4.535138 6.383289 
1 1 1   18   43   16 o   13.682   4.2158   0.5632   1.4957   1.6374   2.2794  -1.4868   4.3499   13.667   5.4811   13.696   6.4070 -0.2906799E-01 8.431601 
1 1 1   18   43   17 o   16.150   4.0227   2.9530   1.1957   4.5404   2.4822   1.4776   2.3071   18.930   5.9145   13.370   5.4540 5.560033 8.045330 
1 1 1   18   43   18 o   16.923   3.9553   3.5897   1.1073   3.2901   2.3562   3.8554   2.0890   16.300   5.7672   17.546   5.4146 -1.245121 7.910617 
1 1 1   18   43   19 o   22.602   3.5098   6.0973   1.1370   8.7890   2.4361   3.7417   2.1320   27.862   4.3718   17.343   5.4921 10.51871 7.019620 
1 1 1   18   43   20 o   24.893   3.9755   7.9172   1.3687   8.7460   2.7986   7.1240   2.6788   26.350   5.4910   23.436   5.7505 2.913467 7.951062 
1 1 1   18   43   21 o   13.376   3.9452   1.1578   1.3158   3.0689   2.6849  -0.6789   2.5805   15.729   6.0463   11.023   5.0696 4.706059 7.890391 
1 1 1   18   43   22 o   15.758   4.2297   3.2502   1.3012   3.4099   2.3747   3.0566   2.8785   16.035   5.7779   15.481   6.1788 0.5544291 8.459406 
1 1 1   18   44    0 o   13.235   4.2954  -1.6104   1.8272  -0.8571   3.7601  -2.3224   3.5543   13.995   6.3203   12.475   5.8185 1.520600 8.590728 
1 1 1   18   44    1 o   23.393   5.4739   6.5901   2.0471   5.4098   3.4990   8.2545   4.9336   21.381   7.0520   25.404   8.3738 -4.023590 10.94771 
1 1 1   18   44    2 o   24.518   5.7851   7.5935   2.3498   7.3267   4.4943   7.8858   4.9244   24.179   7.9923   24.857   8.3660 -0.6784916 11.57013 
1 1 1   18   44    3 o   28.953   5.1896   10.471   2.5040   16.057   4.6326   3.8984   5.4497   37.585   6.1627   20.322   8.3516 17.26365 10.37922 
1 1 1   18   44    4 o   21.715   4.8276   5.6111   1.6256   5.3637   2.8324   5.9443   3.8154   21.326   6.2446   22.104   7.3640 -0.7775536 9.655207 
1 1 1   18   44    5 o   37.515   3.8774   14.946   1.9297   11.904   3.0628   20.128   5.2163   33.174   4.6163   41.857   6.2311 -8.682961 7.754805 
1 1 1   18   44    6 o   21.428   4.9517   5.3334   1.6795   6.0518   2.3962   3.6495   5.6156   22.944   5.3208   19.912   8.3527 3.031996 9.903450 
1 1 1   18   44    7 o   15.355   4.5375  -0.4085   1.9569   3.6188   3.1826  -6.8383   5.0811   18.107   6.6727   12.604   6.1506 5.502713 9.074937 
1 1 1   18   44    8 o   16.653   4.9249   1.9042   1.8752   2.7034   2.8877   0.4239   5.3483   16.422   6.2826   16.884   7.5860 -0.4622631 9.849748 
1 1 1   18   44    9 o   16.274   4.4890   2.1909   0.8906   1.9569   1.0660   3.3792   5.4129   13.361   3.8050   19.188   8.1318 -5.827170 8.978006 
1 1 1   18   44   10 o   12.793   3.6639   0.5273   1.0214   1.9139   1.3732  -3.4990   3.9875   13.347   4.4178   12.239   5.8464 1.108803 7.327877 
1 1 1   18   44   11 o   13.622   3.8857   0.0765   1.2083   2.3839   1.5514  -8.0517   5.4651   14.663   4.6892   12.581   6.1972 2.081218 7.771304 
1 1 1   18   44   12 o   25.075   5.1938   6.4779   1.3173   4.5834   1.6620   13.720   6.3529   20.223   4.2444   29.927   9.4809 -9.704533 10.38758 
1 1 1   18   44   13 f   15.814   3.6848   2.8253   0.9223   3.0843   2.3439   2.6573   1.5206   16.369   5.7561   15.259   4.6019 1.109744 7.369543 
1 1 1   18   44   14 o   14.648   3.6504   2.1188   0.9374   4.0858   2.3409   0.8049   1.5636   18.246   5.7522   11.051   4.4961 7.195190 7.300879 
1 1 1   18   44   15 o   14.294   4.2756   1.3676   1.4842   1.9077   2.5190   0.5929   3.6127   14.351   5.7593   14.237   6.3210 0.1148462 8.551279 
1 1 1   18   44   16 o   12.244   4.0348  -1.3878   1.7161  -0.5929   3.1027  -2.3716   3.8400   12.275   5.6091   12.213   5.8015 0.6287479E-01 8.069659 
1 1 1   18   44   17 o   19.382   3.8219   4.7127   1.0888   4.9674   1.9999   4.4083   2.3900   20.233   4.9712   18.531   5.8064 1.701406 7.643737 
1 1 1   18   44   18 o   17.781   4.2766   3.9409   1.3239   5.8737   2.8785   2.2948   2.4515   20.923   6.3358   14.638   5.7460 6.285443 8.553272 
1 1 1   18   44   19 o   9.8655   3.3197  -2.2144   1.2863  -3.4990   2.7894  -1.1151   2.3869   9.4619   4.6065   10.269   4.7814 -0.8070936 6.639355 
1 1 1   18   44   20 o   15.055   3.9721   2.5306   1.1471   1.0998   2.0183   4.4145   2.6573   12.081   5.0341   18.028   6.1455 -5.946747 7.944167 
1 1 1   18   44   21 o   12.374   3.7532   0.7734   1.2262   2.3378   2.4883  -0.7465   2.4177   14.251   5.7220   10.497   4.8584 3.754234 7.506353 
1 1 1   18   45    0 o   14.796   4.4657   0.9542   1.6265   0.7526   3.7448   1.1090   2.8754   15.281   6.6259   14.312   5.9890 0.9686470 8.931409 
1 1 1   18   45    1 o   33.110   5.0285   14.092   2.3806   19.338   4.4145   7.9503   5.1671   41.720   5.2906   24.501   8.5529 17.21900 10.05698 
1 1 1   18   45    2 o   28.778   5.2398   10.778   2.2647   13.766   4.0919   7.0748   5.0719   34.206   6.2102   23.350   8.4412 10.85561 10.47950 
1 1 1   18   45    3 f   29.764   4.9797   11.022   2.0766   9.1761   4.1226   12.896   4.1841   26.831   7.4323   32.697   6.6293 -5.866089 9.959312 
1 1 1   18   45    4 o   23.725   5.7868   7.3592   2.4429   9.0501   4.5035   5.3545   5.3391   26.198   7.9234   21.253   8.4361 4.945490 11.57360 
1 1 1   18   45    5 o   14.975   4.6459  -1.1734   2.1320   2.8785   3.7509  -6.5096   4.9398   17.465   7.0199   12.486   6.0878 4.979069 9.291894 
1 1 1   18   45    6 o   33.200   5.1885   14.077   2.3712   15.590   4.4943   12.386   5.0196   35.972   6.4839   30.429   8.1019 5.542788 10.37695 
1 1 1   18   45    7 o   17.675   5.2671   1.5492   2.4790   4.9152   4.3715  -2.8600   5.7262   20.155   7.7243   15.194   7.1626 4.960880 10.53411 
1 1 1   18   45    8 f   12.503   4.2216  -3.6671   2.0747  -2.1166   3.5850  -5.7969   4.9244   12.365   5.7913   12.640   6.1441 -0.2753935 8.443279 
1 1 1   18   45    9 f   16.897   5.0392   1.7368   2.1658   3.7601   3.8492  -0.8663   4.9521   18.445   7.2084   15.348   7.0437 3.096874 10.07844 
1 1 1   18   45   10 o   17.914   4.1964   3.3060   1.2057   4.3499   1.5698  -0.1505   5.1978   19.755   4.1093   16.072   7.3181 3.682777 8.392892 
1 1 1   18   45   11 o   19.721   4.9931   4.3363   1.3495   3.6096   1.7633   6.7062   5.7508   17.606   4.8540   21.836   8.7272 -4.230366 9.986289 
1 1 1   18   45   12 o   19.571   4.3967   3.7322   1.4469   0.0522   2.2641   10.248   4.0090   11.500   5.0678   27.641   7.1862 -16.14093 8.793421 
1 1 1   18   45   13 o   14.780   4.4816   1.4194   1.4195   1.8463   1.9292   0.2304   5.3729   13.585   5.1531   15.976   7.3338 -2.390944 8.963185 
1 1 1   18   45   14 o   16.453   3.3647   3.1770   0.9038   1.5882   1.9814   4.5097   1.6620   13.118   5.1606   19.787   4.3189 -6.669838 6.729390 
1 1 1   18   45   15 o   15.011   3.6706   2.6392   0.9638   2.1197   2.1719   3.0536   1.7326   14.106   5.4348   15.916   4.9351 -1.809124 7.341144 
1 1 1   18   45   16 o   23.642   3.7410   6.7179   1.2001   8.2637   2.7986   5.5572   2.1012   25.802   5.5811   21.481   4.9832 4.321301 7.482039 
1 1 1   18   45   17 o   12.838   3.7480   0.7930   1.2109   2.7525   2.3316  -1.3240   2.5190   15.257   5.6941   10.420   4.8750 4.836386 7.495899 
1 1 1   18   45   18 o   12.672   3.9458   0.5443   1.3940   1.2841   2.4975  -0.3901   3.1549   13.056   5.5279   12.287   5.6319 0.7687454 7.891531 
1 1 1   18   45   19 o   36.689   2.8807   15.410   1.4701   12.998   3.0013   17.725   2.8815   33.368   4.4973   40.010   3.6010 -6.641781 5.761372 
1 1 1   18   46    0 f   17.823   5.4757   2.0046   2.4371   0.9124   4.0704   3.6342   6.0733   15.718   6.8622   19.928   8.5349 -4.209415 10.95143 
1 1 1   18   46    1 o   17.073   5.2253   1.7295   2.2654   1.5729   3.9383   1.9415   5.3330   16.170   6.8973   17.976   7.8512 -1.806087 10.45056 
1 1 1   18   46    2 o   33.213   5.2065   14.050   2.3836   13.133   4.8691   14.930   4.6694   31.718   7.7344   34.708   6.9722 -2.989361 10.41307 
1 1 1   18   46    3 o   22.508   5.3953   6.2614   2.3274   9.4618   4.0919   2.0398   5.3975   27.012   7.3710   18.005   7.8809 9.007002 10.79069 
1 1 1   18   46    4 o   13.192   4.4416  -3.7105   2.3056  -2.4207   4.3868  -5.1395   4.8599   13.541   6.3538   12.842   6.2082 0.6995087 8.883233 
1 1 1   18   46    5 o   20.766   5.6609   5.1870   2.4686   7.1915   4.5404   2.7986   5.4098   23.032   8.0197   18.499   7.9917 4.533516 11.32179 
1 1 1   18   46    6 o   17.832   5.4968   2.1788   2.5486   1.7111   4.4913   2.7924   5.8921   16.779   7.2657   18.885   8.2503 -2.105387 10.99355 
1 1 1   18   46    7 o   19.837   5.2650   3.6914   2.3594   7.8920   4.2086  -1.6681   5.3699   24.302   7.7185   15.372   7.1629 8.929888 10.53009 
1 1 1   18   46    8 o   14.746   4.9039  -2.2737   2.6000  -2.3624   4.6787  -2.1627   5.8522   13.939   6.5440   15.554   7.3054 -1.615303 9.807797 
1 1 1   18   46    9 f   16.230   5.1193   0.6439   2.4409   2.3900   4.0796  -1.9569   6.0764   16.744   7.0760   15.717   7.3999 1.027052 10.23854 
1 1 1   18   46   10 o   13.748   4.2041   1.0144   0.8983   0.1505   1.1336   4.3131   4.3284   8.6859   3.7026   18.810   7.5492 -10.12440 8.408284 
1 1 1   18   46   11 o   17.989   4.4462   3.4649   1.2260   4.0305   1.5391   1.2503   6.0273   18.798   4.2004   17.179   7.8378 1.618887 8.892415 
1 1 1   18   46   12 o   24.168   5.0123   7.3082   1.4601   6.3713   1.9415   10.150   5.8890   23.685   4.2531   24.652   9.0776 -0.9671516 10.02455 
1 1 1   18   46   13 o   40.350   4.2510   17.544   1.6530   14.193   2.1873   27.915   6.7676   36.571   2.9904   44.129   7.9588 -7.558044 8.502031 
1 1 1   18   46   14 o   14.053   4.4418   0.8664   1.5418   1.3609   2.1258  -0.4393   5.6125   12.808   5.2319   15.298   7.1795 -2.489961 8.883597 
1 1 1   18   46   15 o   15.079   3.9316   2.5691   1.0630   3.0904   2.6696   2.2241   1.7664   16.109   6.0761   14.049   4.9911 2.060428 7.863226 
1 1 1   18   46   16 o   11.456   3.5206   0.4506   1.0705   0.8079   2.0613   0.0645   2.2272   11.776   5.0055   11.137   4.9521 0.6385317 7.041182 
1 1 1   18   46   17 o   10.905   3.4733  -0.2583   1.1080   0.8172   2.5037  -1.1121   1.9876   12.473   5.4132   9.3366   4.3534 3.136409 6.946582 
1 1 1   18   46   18 o   21.877   4.2806   6.5434   1.3681   6.2976   3.1058   6.7369   2.4453   20.832   6.6320   22.921   5.4140 -2.088573 8.561212 
1 1 1   18   47    0 o   30.072   5.5726   12.500   2.5331   15.676   4.6571   8.7122   5.5542   35.571   6.7896   24.574   8.8383 10.99688 11.14519 
1 1 1   18   47    1 o   12.890   4.3983  -4.7541   2.3778  -4.2086   4.3192  -5.4221   5.2900   12.431   5.9733   13.349   6.4575 -0.9181290 8.796565 
1 1 1   18   47    2 o   16.679   5.0282   1.9827   1.6564   0.7188   2.3409   5.0411   5.6648   12.672   5.3579   20.686   8.5103 -8.014220 10.05649 
1 1 1   18   47    3 o   19.494   5.0053   3.8930   2.0514   6.6079   3.3208  -0.4946   5.3668   22.888   6.7801   16.099   7.3649 6.789013 10.01062 
1 1 1   18   47    4 o   21.391   4.9631   5.7530   1.8416   7.3513   3.2471   3.6587   4.2547   24.253   6.5430   18.529   7.4645 5.724434 9.926166 
1 1 1   18   47    5 o   18.487   5.2832   3.6370   1.9939   2.6388   3.1979   5.2900   5.2961   16.387   6.5213   20.587   8.3138 -4.200308 10.56631 
1 1 1   18   47    6 o   27.347   5.1420   9.9283   2.0025   9.9164   3.5113   9.9441   4.6602   28.193   6.3759   26.502   8.0690 1.691628 10.28400 
1 1 1   18   47    7 o   14.067   4.5917  -0.8550   2.0343   0.3256   3.1949  -2.9245   5.6003   13.517   5.9800   14.616   6.9695 -1.099776 9.183361 
1 1 1   18   47    8 o   15.777   5.0991   0.3102   2.3848  -1.5053   3.9936   3.0013   5.9197   13.213   6.1646   18.342   8.1242 -5.129249 10.19829 
1 1 1   18   47    9 o   24.213   5.8798   8.3146   2.3539   4.6449   3.8461   14.104   6.0672   18.978   7.2534   29.447   9.2561 -10.46919 11.75960 
1 1 1   18   47   10 o   20.934   5.5882   6.1637   2.3253   7.0042   3.7632   4.8046   6.0856   22.366   7.3134   19.502   8.4514 2.863150 11.17644 
1 1 1   18   47   11 o   26.610   5.0868   9.4959   1.6591   8.8596   2.2487   11.287   6.3283   28.294   3.9739   24.927   9.3653 3.366991 10.17355 
1 1 1   18   47   12 o   25.729   4.4613   8.7424   1.3707   8.7951   1.9077   8.6077   4.8691   28.529   3.3435   22.929   8.2725 5.599150 8.922643 
1 1 1   18   47   13 o   13.328   4.5003  -0.8954   1.7479  -0.1812   2.3255  -3.0566   7.0379   11.199   5.0176   15.458   7.4723 -4.258271 9.000676 
1 1 1   18   47   14 o   16.461   4.7198   2.7102   1.7075   3.7355   2.3624   0.0369   6.1594   17.093   5.7945   15.829   7.4518 1.264795 9.439605 
1 1 1   18   47   15 o   15.197   4.7825   1.9452   1.5684   0.7649   2.1658   5.0442   5.6863   11.877   5.0921   18.516   8.0970 -6.638827 9.565096 
1 1 1   18   47   16 o   14.157   3.8786   2.2221   1.0856   2.3255   2.5866   2.1473   1.8708   14.558   5.8387   13.756   5.1072 0.8021097 7.757129 
1 1 1   18   47   17 o   19.175   4.0945   5.0106   1.2232   4.3745   2.9829   5.4528   2.0736   17.548   6.4607   20.801   5.0318 -3.253304 8.188974 
1 1 1   18   48    0 o   22.178   5.3543   6.4949   2.1942   8.5432   3.7601   3.6250   5.2685   25.501   7.1093   18.855   8.0081 6.645929 10.70852 
1 1 1   18   48    1 o   13.989   4.6690  -1.9191   2.2218  -1.0629   3.4744  -3.4376   6.1624   12.834   5.8939   15.145   7.2428 -2.311714 9.337914 
1 1 1   18   48    2 o   40.977   4.4102   19.251   2.3708   12.693   3.7878   30.222   6.3375   32.227   6.0985   49.727   6.3723 -17.49950 8.820323 
1 1 1   18   48    3 o   16.903   5.0590   2.4912   2.0841   3.6127   4.4114   1.4868   3.9506   18.163   7.4973   15.643   6.7945 2.520227 10.11805 
1 1 1   18   48    4 o   19.756   5.6879   4.6285   2.4916   1.7234   4.3930   8.4357   5.7569   16.254   7.1122   23.257   8.8785 -7.003325 11.37589 
1 1 1   18   48    5 o   18.776   4.9470   3.7304   2.0362  -0.4393   4.3991   7.3236   3.7908   14.508   6.6498   23.044   7.3261 -8.536570 9.894027 
1 1 1   18   48    6 o   13.532   4.5900  -3.7237   2.5205  -1.7203   4.2547  -6.6355   6.1839   13.416   6.2880   13.649   6.6883 -0.2333794 9.179998 
1 1 1   18   48    7 o   16.250   5.0936   1.6085   2.3299   1.0353   4.7002   2.1719   4.6203   15.822   7.1098   16.678   7.2960 -0.8569098 10.18728 
1 1 1   18   48    8 o   18.850   5.5274   4.4810   2.4181   3.2102   4.5865   5.8982   5.1149   17.455   7.4445   20.244   8.1725 -2.789024 11.05485 
1 1 1   18   48    9 o   13.353   4.5245  -2.7193   2.2701  -5.0442   3.8830   0.5530   5.4651   10.863   5.3176   15.842   7.3216 -4.978977 9.048903 
1 1 1   18   48   10 o   13.555   4.4243  -0.4565   1.9806   0.0154   4.1626  -0.8847   3.7786   14.123   6.4715   12.986   6.0346 1.137101 8.848527 
1 1 1   18   48   11 o   16.299   4.2291   2.5322   1.2334   3.5697   1.5636  -1.3425   5.8399   17.423   4.4665   15.174   7.1827 2.249656 8.458165 
1 1 1   18   48   12 o   15.684   4.7140   2.9430   1.5974   2.9430   1.5974  ?   ?    15.684   4.7140  ?   ?       ?      ? 
1 1 1   18   48   13 o   13.439   4.5639  -0.4388   1.7774  -0.4700   2.3839  -0.3471   6.9857   10.872   4.9519   16.005   7.6678 -5.132998 9.127792 
1 1 1   18   48   14 o   12.487   4.3174  -1.1978   1.5623  -2.1228   2.1197   1.3947   5.9412   8.8133   4.2226   16.160   7.5318 -7.347180 8.634759 
1 1 1   18   48   15 o   12.370   4.0858  -0.6839   1.6040   0.3502   2.3255  -2.9829   5.1702   11.561   5.1100   13.180   6.3769 -1.618538 8.171677 
1 1 1   18   49    0 o   9.7491   3.3809  -4.8877   1.5779  -5.4620   3.0167  -4.2578   3.3085   9.1546   4.5185   10.344   5.0304 -1.189087 6.761771 
1 1 1   18   49    1 o   21.273   6.0529   6.5608   2.6804   5.2623   4.4636   8.5125   6.7092   19.797   7.7571   22.749   9.2940 -2.952852 12.10583 
1 1 1   18   49    2 o   17.081   5.3559   1.9094   2.5861   3.1027   4.3346   0.1444   6.4113   17.372   7.3152   16.791   7.8251 0.5805435 10.71185 
1 1 1   18   49    3 o   20.681   5.8160   5.9178   2.5239   3.5635   4.4943   8.9334   5.7569   17.886   7.4862   23.476   8.9028 -5.589779 11.63195 
1 1 1   18   49    4 o   14.285   4.7777  -2.4971   2.5645  -5.3514   4.8538   0.7004   5.4374   12.352   6.0249   16.218   7.4167 -3.865322 9.555426 
1 1 1   18   49    5 o   15.251   6.9100   0.6881   4.5312   0.6881   4.5312  ?   ?    15.251   6.9100  ?   ?       ?      ? 
1 1 1   18   49    6 o   11.807   5.6666  -3.0812   3.8584  -3.0812   3.8584  ?   ?    11.807   5.6666  ?   ?       ?      ? 
1 1 1   18   49    7 o   15.080   4.9896  -0.6109   2.6965   1.1674   4.8169  -2.8723   6.1256   15.584   7.0821   14.576   7.0304 1.008441 9.979174 
1 1 1   18   49    8 o   17.313   5.1766   3.4752   2.1834   3.4529   4.5373   3.4959   4.2086   17.363   7.4047   17.263   7.2359 0.9944725E-01 10.35315 
1 1 1   18   49    9 o   19.280   5.4441   4.9627   1.9766   3.9782   2.8631   7.1578   6.3836   17.632   6.3453   20.929   8.8483 -3.296671 10.88828 
1 1 1   18   49   10 o   18.059   5.2998   3.5202   2.4916   7.1578   4.5435  -0.8970   5.5173   21.245   7.9447   14.872   7.0166 6.372750 10.59958 
1 1 1   18   49   11 o   34.595   7.0066   16.702   4.6787   16.702   4.6787  ?   ?    34.595   7.0066  ?   ?       ?      ? 
1 1 1   18   49   12 o   12.098   5.0672   1.0476   2.0613   1.0476   2.0613  ?   ?    12.098   5.0672  ?   ?       ?      ? 
1 1 1   18   49   13 o   14.056   4.3264   1.6065   1.3469   1.4223   1.8924   2.0613   4.6725   12.406   4.9863   15.706   7.0716 -3.299888 8.652745 
1 1 1   18   49   14 o   17.350   4.6005   3.0297   1.9678   6.2822   2.8416  -4.2947   6.3990   21.048   6.2794   13.652   6.7251 7.395885 9.200924 
1 1 1   18   50    0 o   13.757   4.5628  -1.6771   2.2903  -3.7939   4.6602   0.3686   4.5035   12.633   6.1024   14.880   6.7852 -2.247487 9.125668 
1 1 1   18   50    1 o   17.961   5.4419   3.6550   2.5325   4.8476   4.3438   1.9876   6.0733   18.796   7.5546   17.126   7.8348 1.670078 10.88377 
1 1 1   18   50    2 o   19.567   5.7930   5.6157   2.7050   6.0826   4.7401   4.9951   6.3007   20.050   7.9520   19.084   8.4262 0.9663601 11.58594 
1 1 1   18   50    3 o   17.050   5.1401   2.3529   2.4232   5.6525   4.2486  -2.0275   5.6402   19.601   7.5909   14.499   6.9326 5.102103 10.28025 
1 1 1   18   50    4 o   18.049   7.5851   4.1933   4.6449   4.1933   4.6449  ?   ?    18.049   7.5851  ?   ?       ?      ? 
1 1 1   18   50    5 o   25.959   8.2704   10.623   4.8292   10.623   4.8292  ?   ?    25.959   8.2704  ?   ?       ?      ? 
1 1 1   18   50    6 o   20.042   7.0757   5.6218   3.5451   5.6218   3.5451  ?   ?    20.042   7.0757  ?   ?       ?      ? 
1 1 1   18   50    7 o   18.527   5.5285   4.5719   2.2852   3.5451   3.5359   6.4481   6.4604   16.979   6.8194   20.074   8.7036 -3.095491 11.05700 
1 1 1   18   50    8 o   20.348   5.3524   5.8728   2.4405   9.6676   4.2824   0.8448   5.6740   24.883   7.7674   15.813   7.3661 9.070743 10.70477 
1 1 1   18   50    9 o   16.833   5.1965   3.0960   2.2671   1.0568   3.9352   5.8675   5.3483   14.455   6.5002   19.211   8.1094 -4.755735 10.39303 
1 1 1   18   50   10 o   12.952   6.2557  -3.0812   4.8937  -3.0812   4.8937  ?   ?    12.952   6.2557  ?   ?       ?      ? 
1 1 1   18   50   11 o   16.207   7.0993   2.8662   4.3868   2.8662   4.3868  ?   ?    16.207   7.0993  ?   ?       ?      ? 
1 1 1   18   50   12 o   13.573   5.9665   1.2780   3.1212   1.2780   3.1212  ?   ?    13.573   5.9665  ?   ?       ?      ? 
1 1 1   18   51    0 o   17.272   5.1070   2.3194   2.0125   8.5678   5.3514  -1.4469   3.2256   22.760   8.5975   11.785   5.5146 10.97467 10.21408 
1 1 1   18   51    1 o   19.948   5.1674   5.2670   1.7070   8.5309   5.0196   3.5850   2.5866   22.950   8.3876   16.945   6.0378 6.004866 10.33475 
1 1 1   18   51    2 o   19.600   5.7748   5.5713   2.6843   6.2915   4.7708   4.6449   6.1379   20.332   8.0048   18.869   8.3257 1.463154 11.54962 
1 1 1   18   51    3 o   21.418   5.0563   6.4209   2.1235   1.8893   4.5711   10.353   3.9659   15.912   7.0844   26.924   7.2165 -11.01127 10.11269 
1 1 1   18   51    4 o   21.083   8.0780   7.2714   4.7800   7.2714   4.7800  ?   ?    21.083   8.0780  ?   ?       ?      ? 
1 1 1   18   51    5 o   16.094   6.5790   3.0720   3.3638   3.0720   3.3638  ?   ?    16.094   6.5790  ?   ?       ?      ? 
1 1 1   18   51    6 o   17.862   7.7228   4.3377   5.0596   4.3377   5.0596  ?   ?    17.862   7.7228  ?   ?       ?      ? 
1 1 1   18   51    7 o   14.537   6.6741   0.5253   4.4513   0.5253   4.4513  ?   ?    14.537   6.6741  ?   ?       ?      ? 
1 1 1   18   51    8 o   13.412   6.3107  -1.0691   4.4052  -1.0691   4.4052  ?   ?    13.412   6.3107  ?   ?       ?      ? 
1 1 1   18   51    9 o   16.948   7.1788   3.8185   4.2148   3.8185   4.2148  ?   ?    16.948   7.1788  ?   ?       ?      ? 
1 1 1   18   51   10 o   12.347   5.9715  -2.8570   4.5158  -2.8570   4.5158  ?   ?    12.347   5.9715  ?   ?       ?      ? 
1 1 1   18   52    0 o   13.304   4.4272  -1.0121   2.0047   1.3885   4.9029  -2.6726   3.3915   15.528   7.0804   11.080   5.3166 4.448147 8.854303 
1 1 1   18   52    1 o   13.608   4.5004  -0.5322   2.0192   1.5237   5.0104  -1.9200   3.3823   15.691   7.1554   11.524   5.4604 4.166997 9.000854 
1 1 1   18   52    2 o   12.272   5.8842  -2.5682   4.1349  -2.5682   4.1349  ?   ?    12.272   5.8842  ?   ?       ?      ? 
1 1 1   18   52    3 o   11.769   5.6750  -3.0843   3.9844  -3.0843   3.9844  ?   ?    11.769   5.6750  ?   ?       ?      ? 
1 1 1   18   52    4 o   11.910   5.6273  -1.7418   3.5697  -1.7418   3.5697  ?   ?    11.910   5.6273  ?   ?       ?      ? 
1 1 1   18   52    5 o   23.158   8.6574   9.9379   5.3944   9.9379   5.3944  ?   ?    23.158   8.6574  ?   ?       ?      ? 
1 1 1   18   52    6 o   19.871   7.9743   6.7400   4.8292   6.7400   4.8292  ?   ?    19.871   7.9743  ?   ?       ?      ? 
1 1 1   18   52    7 o   16.909   7.4298   3.8584   4.8353   3.8584   4.8353  ?   ?    16.909   7.4298  ?   ?       ?      ? 
1 1 1   18   53    0 o   16.279   5.1934   2.6150   2.5345   4.1533   5.3914   1.2503   4.7831   17.450   7.7380   15.108   6.9288 2.341729 10.38675 
1 1 1   18   53    1 o   14.650   4.6696   0.4256   1.9240   6.0733   4.9613  -3.1519   3.1427   19.052   7.9128   10.248   4.9606 8.804809 9.339146 
1 1 1   18   53    2 o   17.372   5.0955   4.3188   1.9870   5.7907   4.7800   3.2717   3.4007   18.729   7.7720   16.014   6.5920 2.714832 10.19107 
1 1 1   18   53    3 o   15.835   6.3126   3.2686   3.0013   3.2686   3.0013  ?   ?    15.835   6.3126  ?   ?       ?      ? 
1 1 1   19    0    0 o   61.877   1.9704   38.412   2.4330   38.412   2.4330   38.412   2.4330   61.877   1.9704   61.877   1.9704 0.000000 0.000000 
1 1 1   19    0    1 o   75.029   1.4917   56.368   2.2364   56.368   2.2364   56.368   2.2364   75.029   1.4917   75.029   1.4917 0.000000 0.000000 
1 1 1   19    0    2 o  129.514   2.2763  167.946   5.8921  167.946   5.8921  167.946   5.8921  129.514   2.2763  129.514   2.2763 0.000000 0.000000 
1 1 1   19    0    3 o  103.794   1.9505  107.870   4.0458  107.870   4.0458  107.870   4.0458  103.794   1.9505  103.794   1.9505 0.000000 0.000000 
1 1 1   19    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0    5 o  181.080   3.1364  328.409   11.351  328.409   11.351  328.409   11.351  181.080   3.1364  181.080   3.1364 0.000000 0.000000 
1 1 1   19    0    6 o   89.555   1.9659   80.339   3.5174   80.339   3.5174   80.339   3.5174   89.555   1.9659   89.555   1.9659 0.000000 0.000000 
1 1 1   19    0    7 o  256.202   3.6204  657.417   18.543  657.417   18.543  657.417   18.543  256.202   3.6204  256.202   3.6204 0.000000 0.000000 
1 1 1   19    0    8 o  140.443   2.4712  197.517   6.9366  197.517   6.9366  197.517   6.9366  140.443   2.4712  140.443   2.4712 0.000000 0.000000 
1 1 1   19    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0   11 o   77.846   2.1722   60.764   3.3761   60.764   3.3761   60.764   3.3761   77.846   2.1722   77.846   2.1722 0.000000 0.000000 
1 1 1   19    0   12 o   16.067   5.4309   3.3393   1.5575   3.3393   1.5575   3.3393   1.5575   16.067   5.4309   16.067   5.4309 0.000000 0.000000 
1 1 1   19    0   13 o  331.888   4.1727  1103.88   27.688  1103.88   27.688  1103.88   27.688  331.888   4.1727  331.888   4.1727 0.000000 0.000000 
1 1 1   19    0   14 o   20.509   4.2930   4.7217   1.5514   4.7217   1.5514   4.7217   1.5514   20.509   4.2930   20.509   4.2930 0.000000 0.000000 
1 1 1   19    0   15 o   75.986   1.7851   57.858   2.7095   57.858   2.7095   57.858   2.7095   75.986   1.7851   75.986   1.7851 0.000000 0.000000 
1 1 1   19    0   16 o  135.314   2.4594  183.444   6.6509  183.444   6.6509  183.444   6.6509  135.314   2.4594  135.314   2.4594 0.000000 0.000000 
1 1 1   19    0   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0   18 o   77.080   1.8196   59.560   2.8017   59.560   2.8017   59.560   2.8017   77.080   1.8196   77.080   1.8196 0.000000 0.000000 
1 1 1   19    0   19 o   82.054   2.0188   67.529   3.3085   67.529   3.3085   67.529   3.3085   82.054   2.0188   82.054   2.0188 0.000000 0.000000 
1 1 1   19    0   20 o   44.116   2.0956   19.624   1.8401   19.624   1.8401   19.624   1.8401   44.116   2.0956   44.116   2.0956 0.000000 0.000000 
1 1 1   19    0   21 o   43.744   2.0035   19.286   1.7449   19.286   1.7449   19.286   1.7449   43.744   2.0035   43.744   2.0035 0.000000 0.000000 
1 1 1   19    0   22 o   30.990   3.1464   9.9410   1.9139   9.9410   1.9139   9.9410   1.9139   30.990   3.1464   30.990   3.1464 0.000000 0.000000 
1 1 1   19    0   23 o   28.072   2.9930   8.1838   1.6466   8.1838   1.6466   8.1838   1.6466   28.072   2.9930   28.072   2.9930 0.000000 0.000000 
1 1 1   19    0   24 o   32.628   2.9648   10.961   1.9046   10.961   1.9046   10.961   1.9046   32.628   2.9648   32.628   2.9648 0.000000 0.000000 
1 1 1   19    0   25 o   6.5154   4.4073  -0.6205   1.6282  -0.6205   1.6282  -0.6205   1.6282   6.5154   4.4073   6.5154   4.4073 0.000000 0.000000 
1 1 1   19    0   26 o   26.427   3.4345   7.3974   1.7664   7.3974   1.7664   7.3974   1.7664   26.427   3.4345   26.427   3.4345 0.000000 0.000000 
1 1 1   19    0   27 o   52.282   1.8738   27.534   1.9538   27.534   1.9538   27.534   1.9538   52.282   1.8738   52.282   1.8738 0.000000 0.000000 
1 1 1   19    0   28 o   10.392   5.6050   1.6251   1.5974   1.6251   1.5974   1.6251   1.5974   10.392   5.6050   10.392   5.6050 0.000000 0.000000 
1 1 1   19    0   29 o   84.601   1.9067   72.048   3.2225   72.048   3.2225   72.048   3.2225   84.601   1.9067   84.601   1.9067 0.000000 0.000000 
1 1 1   19    0   30 o   5.1293   3.7217  -3.1580   1.8862  -3.1580   1.8862  -3.1580   1.8862   5.1293   3.7217   5.1293   3.7217 0.000000 0.000000 
1 1 1   19    0   31 o   18.438   4.2661   3.9844   1.3670   3.9844   1.3670   3.9844   1.3670   18.438   4.2661   18.438   4.2661 0.000000 0.000000 
1 1 1   19    0   32 o   24.899   4.3803   6.9089   1.9937   6.9089   1.9937   6.9089   1.9937   24.899   4.3803   24.899   4.3803 0.000000 0.000000 
1 1 1   19    0   33 o   85.547   2.4643   74.413   4.2086   74.413   4.2086   74.413   4.2086   85.547   2.4643   85.547   2.4643 0.000000 0.000000 
1 1 1   19    0   34 o   27.471   3.6938   8.2299   1.9722   8.2299   1.9722   8.2299   1.9722   27.471   3.6938   27.471   3.6938 0.000000 0.000000 
1 1 1   19    0   35 o   56.819   2.3470   33.033   2.6573   33.033   2.6573   33.033   2.6573   56.819   2.3470   56.819   2.3470 0.000000 0.000000 
1 1 1   19    0   36 o   30.569   3.6976   10.174   2.2057   10.174   2.2057   10.174   2.2057   30.569   3.6976   30.569   3.6976 0.000000 0.000000 
1 1 1   19    0   37 o   18.059   5.8267   4.4790   1.8524   4.4790   1.8524   4.4790   1.8524   18.059   5.8267   18.059   5.8267 0.000000 0.000000 
1 1 1   19    1    0 o  127.535   1.4554  162.436   2.6192  170.607   5.5142  155.044   4.9889  130.583   2.1114  124.488   2.0038 6.095131 2.910859 
1 1 1   19    1    1 o   65.918   1.2187   43.207   1.1296   48.138   2.4637   39.033   2.0859   69.369   1.7758   62.466   1.6696 6.902863 2.437450 
1 1 1   19    1    2 o  118.952   1.5427  141.370   2.5807  138.292   4.8323  144.897   5.5388  117.568   2.0551  120.335   2.3014 -2.767082 3.085428 
1 1 1   19    1    3 o   66.197   1.3265   43.235   1.2239   55.241   2.7740   33.755   2.1903   74.308   1.8666   58.086   1.8854 16.22169 2.653077 
1 1 1   19    1    4 o   56.264   1.3440   31.781   1.0335   20.662   1.9016   45.020   2.2641   45.443   2.0923   67.085   1.6875 -21.64179 2.687947 
1 1 1   19    1    5 o   59.936   1.3193   35.861   1.1112   37.134   2.4023   34.766   2.0675   60.922   1.9716   58.950   1.7536 1.971680 2.638604 
1 1 1   19    1    6 o  297.213   2.9657  885.536   12.465  884.397   24.911  886.677   24.951  297.022   4.1934  297.405   4.1948 -0.3823547 5.931338 
1 1 1   19    1    7 o   77.934   1.2372   59.774   1.3393   78.659   3.0720   45.177   2.3747   88.670   1.7323   67.198   1.7669 21.47180 2.474405 
1 1 1   19    1    8 o  258.307   2.6180  668.582   9.5605  642.164   18.914  695.583   19.332  253.143   3.7359  263.471   3.6687 -10.32849 5.236075 
1 1 1   19    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    1   11 o  110.593   1.4293  122.449   2.2339  125.844   4.4237  118.985   4.5128  112.145   1.9723  109.042   2.0693 3.102814 2.858655 
1 1 1   19    1   12 o  109.926   1.5270  120.428   2.3510  127.276   5.1947  114.767   4.2947  112.762   2.3034  107.090   2.0052 5.672058 3.053915 
1 1 1   19    1   13 o  144.710   1.6584  209.575   3.3869  211.218   7.0533  208.057   6.5157  145.251   2.4280  144.171   2.2597 1.080002 3.316840 
1 1 1   19    1   14 o  124.429   1.5805  155.001   2.7807  154.180   5.6095  155.809   5.5142  124.101   2.2600  124.758   2.2100 -0.6565323 3.160976 
1 1 1   19    1   15 o   36.610   1.7643   13.344   0.9027   12.558   1.6312   14.319   2.0214   35.414   2.3031   37.806   2.6734 -2.391705 3.528633 
1 1 1   19    1   16 o  113.732   1.6793  129.537   2.7004  132.719   5.4866  126.453   5.3176  115.107   2.3833  112.358   2.3664 2.749138 3.358530 
1 1 1   19    1   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    1   18 o   63.777   1.2793   40.788   1.1488   41.659   2.1965   39.832   2.4084   64.498   1.7027   63.056   1.9098 1.442303 2.558613 
1 1 1   19    1   19 o   19.573   3.1201   4.0191   0.8452   4.7831   1.7541   3.3085   1.6312   21.397   4.2500   17.748   4.5692 3.648329 6.240191 
1 1 1   19    1   20 o   80.517   1.2857   64.932   1.4614   66.401   3.0474   63.578   2.8078   81.386   1.8722   79.648   1.7626 1.737717 2.571382 
1 1 1   19    1   21 f   92.540   1.4614   85.988   1.8893   86.560   3.4744   85.306   4.1411   92.906   1.8699   92.173   2.2463 0.7327194 2.922742 
1 1 1   19    1   22 o   40.812   1.6013   16.622   0.9181   18.678   2.0152   14.902   1.6865   43.108   2.3374   38.517   2.1893 4.590538 3.202612 
1 1 1   19    1   23 o   83.746   1.5223   70.097   1.7809   74.895   3.9905   66.229   3.2164   86.287   2.3124   81.205   1.9804 5.081818 3.044502 
1 1 1   19    1   24 o   22.152   3.3234   5.2132   1.0337   3.5205   2.0675   6.9059   2.0675   18.267   5.3308   26.038   3.9700 -7.771494 6.646708 
1 1 1   19    1   25 o   29.182   2.2159   8.5856   0.9059   9.2621   2.0091   8.0302   1.6497   30.198   3.3265   28.167   2.9284 2.030849 4.431825 
1 1 1   19    1   26 o   31.807   1.8068   10.189   0.7994   7.5878   1.4776   13.256   1.7418   27.380   2.6984   36.234   2.4036 -8.853914 3.613617 
1 1 1   19    1   27 o   10.852   3.1603   0.4454   0.7849   0.2918   1.5698   0.5990   1.5698   10.582   4.4264   11.122   4.5119 -0.5401392 6.320647 
1 1 1   19    1   28 f  100.063   1.6351  101.218   2.3093  107.188   4.8538   95.800   4.4052  102.846   2.3597   97.280   2.2642 5.565727 3.270300 
1 1 1   19    1   29 o   23.457   3.4288   6.0076   1.0940   5.2900   2.0152   6.8598   2.3931   21.940   4.7275   24.973   4.9677 -3.032257 6.857693 
1 1 1   19    1   30 o   24.979   3.3936   7.0563   1.1523   9.6737   2.2579   4.3284   2.3531   30.433   3.7096   19.525   5.6838 10.90880 6.787232 
1 1 1   19    1   31 o   37.735   1.8102   14.450   0.9564   16.411   2.1443   12.872   1.7265   39.980   2.6817   35.489   2.4324 4.490376 3.620456 
1 1 1   19    1   32 o   24.997   2.4829   6.5968   0.8734   6.8506   1.6804   6.3222   1.8186   25.578   3.2848   24.416   3.7243 1.162455 4.965887 
1 1 1   19    1   33 o   24.827   2.6020   6.5649   0.9116   7.0902   1.8340   6.0457   1.8125   25.870   3.5447   23.785   3.8102 2.084824 5.204046 
1 1 1   19    1   34 o   14.872   3.6656   2.4459   0.9418   3.0167   2.0767   1.9722   1.7234   16.080   5.4328   13.663   4.9223 2.417337 7.331105 
1 1 1   19    1   35 o   48.630   1.9404   24.916   1.3261   26.828   2.5805   22.896   2.7279   50.718   2.5439   46.542   2.9306 4.176395 3.880741 
1 1 1   19    1   36 o   26.216   3.5930   8.3537   1.2910   5.6986   2.5651   11.044   2.5989   21.028   5.8750   31.403   4.1379 -10.37494 7.185979 
1 1 1   19    1   37 o   25.817   3.0166   7.6614   1.0559   8.0824   2.3839   7.3267   1.8954   25.933   4.7751   25.702   3.6873 0.2313862 6.033111 
1 1 1   19    2    0 o   47.075   1.2370   22.177   0.8224   20.499   1.6220   23.903   1.6681   45.268   1.7916   48.883   1.7062 -3.614777 2.474049 
1 1 1   19    2    1 o  234.211   2.3806  546.990   7.8515  504.689   14.663  595.752   16.902  224.513   3.2654  243.909   3.4648 -19.39629 4.761111 
1 1 1   19    2    2 o  170.081   1.9637  289.562   4.7223  298.512   9.4955  280.707   9.3942  172.697   2.7492  167.464   2.8048 5.232681 3.927484 
1 1 1   19    2    3 o  124.585   1.6339  154.738   2.8685  173.878   6.1102  137.801   5.4067  131.819   2.3176  117.350   2.3037 14.46908 3.267781 
1 1 1   19    2    4 o  121.155   1.5395  146.924   2.6337  145.238   5.4190  148.519   5.1241  120.475   2.2490  121.834   2.1029 -1.358139 3.079001 
1 1 1   19    2    5 o  228.738   2.2286  523.048   7.1968  497.719   13.772  550.772   15.074  222.953   3.0885  234.522   3.2138 -11.56935 4.457293 
1 1 1   19    2    6 o  273.489   2.7418  745.907   10.534  696.151   19.415  804.922   23.028  263.595   3.6827  283.382   4.0630 -19.78696 5.483668 
1 1 1   19    2    7 o  128.179   1.6561  162.641   2.9602  146.295   5.2654  183.632   6.7615  120.910   2.1774  135.448   2.4960 -14.53846 3.312235 
1 1 1   19    2    8 o  318.421   2.9680  1015.72   13.330  1037.66   28.007  995.800   25.436  321.667   4.3535  315.176   4.0352 6.490936 5.935986 
1 1 1   19    2    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    2   11 o  208.857   2.2289  435.969   6.5444  422.194   12.199  451.912   14.119  205.324   2.9706  212.389   3.3238 -7.064697 4.457870 
1 1 1   19    2   12 o  112.488   1.5424  124.596   2.4176  103.514   4.2701  152.110   5.5726  101.701   2.0993  123.275   2.2602 -21.57434 3.084779 
1 1 1   19    2   13 o  165.471   1.7975  274.127   4.2059  270.818   8.3251  277.506   8.5002  164.463   2.5310  166.480   2.5529 -2.016479 3.594914 
1 1 1   19    2   14 o   82.824   1.3644   68.643   1.5979   69.547   3.2440   67.765   3.1488   83.361   1.9458   82.287   1.9133 1.073631 2.728882 
1 1 1   19    2   15 o  130.546   1.7536  170.475   3.2330  184.172   6.7062  157.726   6.2423  135.604   2.4727  125.489   2.4872 10.11451 3.507189 
1 1 1   19    2   16 o  160.156   1.8725  256.851   4.1863  255.019   7.6431  259.071   9.2559  159.556   2.3951  160.757   2.8789 -1.201157 3.744924 
1 1 1   19    2   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    2   18 o  143.176   1.5387  204.758   3.0993  193.742   5.7692  217.547   6.6970  139.044   2.0746  147.308   2.2731 -8.263641 3.077494 
1 1 1   19    2   19 o   93.499   1.4889   86.777   1.9474   98.574   4.3868   77.359   3.5021   99.145   2.2123   87.853   1.9931 11.29137 2.977746 
1 1 1   19    2   20 o   70.333   1.1590   48.348   1.1263   39.156   1.9323   61.194   2.7003   62.521   1.5453   78.144   1.7278 -15.62241 2.317999 
1 1 1   19    2   21 o  129.538   1.7333  168.605   3.1745  174.379   6.4235  162.963   6.2761  131.734   2.4381  127.342   2.4643 4.391525 3.466528 
1 1 1   19    2   22 o   11.618   3.4489   0.0715   0.9859   0.9247   1.8770  -0.8724   2.0767   12.640   5.0069   10.596   4.7446 2.044642 6.897821 
1 1 1   19    2   23 o   78.111   1.4707   61.127   1.6176   58.042   3.0290   64.662   3.4714   76.018   1.9923   80.204   2.1641 -4.186455 2.941499 
1 1 1   19    2   24 o   86.437   1.3963   74.598   1.6972   83.930   3.6987   66.684   3.1365   91.392   2.0235   81.481   1.9247 9.910324 2.792682 
1 1 1   19    2   25 f   22.293   2.6570   5.1904   0.7928   4.8445   1.7910   5.4651   1.4223   21.362   4.3430   23.223   3.0623 -1.861403 5.314069 
1 1 1   19    2   26 o   15.502   3.4696   2.4459   0.8532   2.8293   1.4408   1.8893   2.0920   16.277   4.3436   14.728   5.4117 1.549241 6.939257 
1 1 1   19    2   27 o   35.756   1.8558   13.039   0.9300   11.151   1.8708   14.905   1.8493   33.128   2.8237   38.383   2.4090 -5.255142 3.711678 
1 1 1   19    2   28 o   71.539   1.4122   51.567   1.4258   54.829   2.9983   48.608   2.7187   73.679   2.0347   69.399   1.9588 4.280396 2.824302 
1 1 1   19    2   29 o   56.233   1.6337   32.061   1.2951   36.130   2.6972   28.302   2.4914   59.680   2.2597   52.787   2.3599 6.892830 3.267321 
1 1 1   19    2   30 o   12.514   3.4966   1.0657   0.9250   0.5868   1.8924   1.5237   1.8094   11.768   4.8872   13.260   5.0021 -1.491920 6.993222 
1 1 1   19    2   31 o   12.540   3.6703   0.6977   1.0657  -0.0676   1.9784   1.5913   2.3101   10.966   4.7858   14.114   5.5660 -3.148220 7.340621 
1 1 1   19    2   32 o   23.761   3.2443   6.0590   1.0494   9.5232   2.5467   3.6311   1.7848   29.688   4.2891   17.834   4.8688 11.85350 6.488581 
1 1 1   19    2   33 o   71.038   1.4683   50.947   1.4507   46.393   2.5651   56.875   3.3393   67.539   1.8990   74.536   2.2400 -6.997223 2.936633 
1 1 1   19    2   34 o   9.1372   2.8960  -1.2720   0.7926  -2.9860   1.3640   1.1059   1.8924   6.0387   2.9944   12.236   4.9579 -6.197138 5.792031 
1 1 1   19    2   35 o   54.778   1.8990   31.321   1.4617   29.424   2.7034   33.555   3.1826   53.107   2.5452   56.448   2.8190 -3.341579 3.798022 
1 1 1   19    2   36 o   24.464   3.6238   7.5602   1.3117   3.1672   2.6327   11.922   2.6143   16.188   6.0488   32.740   3.9925 -16.55234 7.247580 
1 1 1   19    2   37 o   45.734   2.1121   22.543   1.3425   20.887   2.9030   23.968   2.4975   43.809   3.3133   47.659   2.6202 -3.849957 4.224151 
1 1 1   19    3    0 o  191.254   2.8848  366.136   11.035  366.136   11.035  ?   ?   191.254   2.8848  ?   ?       ?      ? 
1 1 1   19    3    1 o   95.408   1.3736   91.298   1.8463  100.642   3.6956   81.970   3.6895  100.300   1.8423   90.515   2.0380 9.785095 2.747286 
1 1 1   19    3    2 o   59.934   1.2456   35.909   1.0458   43.831   2.2149   28.821   1.9814   66.194   1.6730   53.675   1.8458 12.51939 2.491188 
1 1 1   19    3    3 o  144.982   1.6492  208.212   3.3439  236.765   7.5448  185.484   6.0058  153.814   2.4526  136.151   2.2055 17.66269 3.298424 
1 1 1   19    3    4 o  162.251   1.7830  263.384   4.0888  249.609   8.0210  277.709   8.3405  157.924   2.5395  166.578   2.5035 -8.654037 3.566019 
1 1 1   19    3    5 o  181.511   1.9342  329.790   4.9640  319.823   9.8458  339.926   10.012  178.744   2.7542  184.278   2.7164 -5.534653 3.868388 
1 1 1   19    3    6 o  109.139   2.1364   0.0000   0.0000  ?   ?   119.190   4.6633  ?   ?   109.139   2.1364      ?      ? 
1 1 1   19    3    7 o  181.760   1.9400  326.165   4.9152  381.978   11.299  283.189   8.6999  195.321   2.8924  168.199   2.5862 27.12259 3.879976 
1 1 1   19    3    8 o  327.669   3.0231  1075.20   13.966  1108.15   29.500  1045.57   26.524  332.396   4.4375  322.942   4.1066 9.453857 6.046118 
1 1 1   19    3    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    3   11 o   67.550   1.6112   45.502   1.5340   41.023   2.8907   50.565   3.2686   64.022   2.2576   71.078   2.2993 -7.055420 3.222375 
1 1 1   19    3   12 o  184.179   1.8828  339.250   4.8979  354.896   10.190  324.768   9.4310  188.259   2.7063  180.099   2.6183 8.160049 3.765585 
1 1 1   19    3   13 o   72.018   1.4030   51.837   1.4193   52.918   3.0628   50.903   2.6450   72.713   2.1061   71.322   1.8542 1.391014 2.806021 
1 1 1   19    3   14 o  158.900   1.8688  252.841   4.1988  260.195   8.5033  245.668   8.2944  161.182   2.6378  156.617   2.6480 4.565201 3.737612 
1 1 1   19    3   15 o   97.935   1.5116   95.992   2.0928   92.510   4.1073   99.610   4.2670   96.125   2.1364   99.745   2.1390 -3.620094 3.023140 
1 1 1   19    3   16 o  124.347   1.6996  154.376   2.9797  170.990   6.3283  139.592   5.6310  130.647   2.4219  118.047   2.3851 12.60004 3.399146 
1 1 1   19    3   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    3   18 f  116.321   1.5659  135.475   2.5470  137.469   5.6033  133.813   4.6694  117.081   2.3929  115.561   2.0203 1.520317 3.131746 
1 1 1   19    3   19 o   81.977   1.2971   66.381   1.4838   82.972   3.3700   53.330   2.6511   90.997   1.8517   72.957   1.8169 18.04057 2.594219 
1 1 1   19    3   20 o  115.275   1.4835  133.355   2.4148  144.157   4.9029  122.871   4.7585  119.886   2.0448  110.665   2.1500 9.221809 2.967097 
1 1 1   19    3   21 o   21.887   2.6837   4.9836   0.8002   3.9721   1.6067   5.9873   1.5944   19.413   4.2545   24.362   3.2723 -4.948975 5.367381 
1 1 1   19    3   22 o   65.912   1.4030   43.583   1.3069   42.507   2.5436   44.719   2.6880   65.080   1.9542   66.744   2.0137 -1.664284 2.806036 
1 1 1   19    3   23 o   33.509   1.8334   11.308   0.8629   13.394   1.8094   9.4065   1.6497   36.472   2.4805   30.545   2.7003 5.926762 3.666726 
1 1 1   19    3   24 o   24.318   2.1906   6.0393   0.7401   7.4680   1.5053   4.6571   1.4561   27.203   2.7667   21.433   3.3970 5.770447 4.381104 
1 1 1   19    3   25 o   18.029   2.9238   3.1777   0.8847   0.1475   1.6835   6.5341   1.8647   10.740   4.5424   25.318   3.6826 -14.57768 5.847674 
1 1 1   19    3   26 o   89.345   1.6539   80.766   2.0737   83.607   3.9229   77.580   4.3991   91.078   2.1536   87.611   2.5106 3.467392 3.307728 
1 1 1   19    3   27 o   74.232   1.5950   55.552   1.6510   54.405   2.9921   56.964   3.6833   73.449   2.0369   75.014   2.4551 -1.564987 3.190022 
1 1 1   19    3   28 o   77.987   1.4836   61.679   1.6104   63.600   2.9553   59.379   3.5389   79.415   1.8607   76.560   2.3112 2.854378 2.967108 
1 1 1   19    3   29 o   15.341   3.6825   2.2830   1.0014   1.0721   1.9937   3.5051   2.0122   12.852   5.1379   17.829   5.2769 -4.976953 7.365012 
1 1 1   19    3   30 o   62.164   1.6185   39.361   1.4146   40.292   2.6880   38.326   2.9860   63.010   2.1330   61.318   2.4348 1.692234 3.236967 
1 1 1   19    3   31 o   18.602   3.8074   3.9376   1.0790   3.0228   2.1565   4.8538   2.1596   16.590   5.5363   20.614   5.2283 -4.023586 7.614842 
1 1 1   19    3   32 o   41.093   1.9806   17.693   1.1012   16.005   2.5498   18.976   1.9384   39.102   3.2604   43.084   2.2496 -3.981670 3.961128 
1 1 1   19    3   33 o   36.808   2.3741   14.154   1.1927   15.074   2.8600   13.495   2.0459   37.560   3.8073   36.056   2.8372 1.503613 4.748168 
1 1 1   19    3   34 o   16.199   3.4284   3.0474   0.8488   2.5283   1.6159   3.6219   1.7879   14.874   4.7886   17.524   4.9078 -2.650304 6.856881 
1 1 1   19    3   35 o   26.897   3.1036   8.5317   1.0867   11.065   2.0767   5.7508   2.2794   32.151   3.2295   21.643   5.3009 10.50826 6.207182 
1 1 1   19    3   36 o   35.250   2.0790   13.281   1.0227   14.675   1.9630   11.766   2.1350   37.402   2.6242   33.097   3.2254 4.304546 4.158079 
1 1 1   19    3   37 o   19.669   4.0762   5.0448   1.1711   5.4190   2.9952   4.8046   1.9231   19.583   6.5246   19.754   4.8880 -0.1701775 8.152461 
1 1 1   19    4    0 o  121.370   1.5455  146.255   2.6270  133.543   4.7585  161.922   5.8644  115.532   2.0594  127.209   2.3050 -11.67690 3.091013 
1 1 1   19    4    1 o  158.186   1.8751  250.509   4.1924  239.309   8.3435  261.820   8.4265  154.629   2.6979  161.743   2.6049 -7.114243 3.750245 
1 1 1   19    4    2 o  107.396   1.4914  115.396   2.2570  115.261   4.3008  115.544   4.7493  107.333   2.0035  107.459   2.2098 -0.1257858 2.982820 
1 1 1   19    4    3 o  116.434   1.4758  135.060   2.4134  144.261   5.2715  127.291   4.4513  120.072   2.1952  112.796   1.9732 7.276405 2.951640 
1 1 1   19    4    4 o  184.430   1.9733  340.352   5.1439  333.407   10.036  347.655   10.552  182.503   2.7496  186.357   2.8312 -3.853210 3.946653 
1 1 1   19    4    5 o  103.208   1.4315  106.173   2.0790  113.750   4.4913   99.643   3.8707  106.621   2.1062   99.796   1.9393 6.825401 2.863032 
1 1 1   19    4    6 o  108.458   1.3578  117.124   2.0719  101.029   3.8738  135.632   4.4544  100.486   1.9275  116.430   1.9129 -15.94420 2.715608 
1 1 1   19    4    7 o  302.039   2.8310  912.723   12.048  949.253   25.636  880.333   22.730  307.699   4.1657  296.378   3.8346 11.32193 5.661917 
1 1 1   19    4    8 o  230.356   3.2724  532.888   10.627  474.227   20.862  593.796   21.661  217.394   4.7982  243.319   4.4511 -25.92535 6.544828 
1 1 1   19    4    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    4   11 f  143.194   1.7313  205.238   3.4912  204.927   6.6263  205.584   7.3789  143.087   2.3155  143.301   2.5746 -0.2138062 3.462682 
1 1 1   19    4   12 o  162.212   1.7454  260.113   3.9474  229.417   7.0011  299.793   9.0501  151.390   2.3123  173.035   2.6151 -21.64539 3.490759 
1 1 1   19    4   13 o   50.283   1.4948   24.550   1.0325   34.323   2.4975   17.661   1.7603   58.560   2.1325   42.007   2.0952 16.55322 2.989530 
1 1 1   19    4   14 o  120.473   1.4826  144.468   2.5061  134.314   4.5896  156.681   5.5204  115.843   1.9809  125.104   2.2063 -9.261124 2.965126 
1 1 1   19    4   15 f  184.844   1.9400  341.046   5.0518  370.621   10.835  315.211   9.4648  192.313   2.8170  177.375   2.6680 14.93835 3.879937 
1 1 1   19    4   16 o  109.244   1.5381  119.543   2.3749  120.957   4.6817  118.088   4.8200  109.903   2.1299  108.585   2.2194 1.317902 3.076126 
1 1 1   19    4   17 o   12.979   4.6957   0.0000   0.0000  ?   ?    1.4039   1.5698  ?   ?    12.979   4.6957      ?      ? 
1 1 1   19    4   18 o   93.364   1.3802   87.196   1.8187   79.125   3.4959   95.948   3.7908   88.866   1.9670   97.861   1.9369 -8.994568 2.760499 
1 1 1   19    4   19 o   76.268   1.3882   58.301   1.4888   58.260   2.8047   58.346   3.1734   76.251   1.8391   76.286   2.0799 -0.3466797E-01 2.776428 
1 1 1   19    4   20 o   43.179   1.4361   19.040   0.8545   14.549   1.7418   23.366   1.6773   38.072   2.2876   48.286   1.7369 -10.21407 2.872215 
1 1 1   19    4   21 o   67.205   1.4847   45.135   1.3992   42.802   2.5651   47.935   3.0781   65.318   1.9636   69.092   2.2276 -3.774025 2.969452 
1 1 1   19    4   22 o   26.690   1.8593   7.2273   0.6940   8.2299   1.3609   6.1839   1.4162   28.610   2.3783   24.770   2.8586 3.839668 3.718640 
1 1 1   19    4   23 o   13.382   3.1921   1.5487   0.7345   2.7556   1.6896   0.6205   1.2995   16.267   4.8398   10.497   4.1634 5.770432 6.384140 
1 1 1   19    4   24 o   71.305   1.2430   50.972   1.2509   56.227   2.5989   46.095   2.4115   74.847   1.7361   67.763   1.7794 7.084251 2.486030 
1 1 1   19    4   25 o   40.152   1.9548   16.289   1.1090   17.341   2.2764   15.289   2.1627   41.418   2.7480   38.885   2.7809 2.532772 3.909568 
1 1 1   19    4   26 o   33.101   2.0238   11.303   0.9180   12.776   1.6927   9.5570   2.0060   35.570   2.3793   30.631   3.2744 4.938856 4.047614 
1 1 1   19    4   27 o   77.700   1.4001   61.165   1.5273   67.003   2.9768   55.013   3.1365   81.574   1.8246   73.826   2.1243 7.748192 2.800277 
1 1 1   19    4   28 f   76.633   1.4094   59.264   1.5213   60.091   3.2225   58.525   2.8815   77.103   2.0898   76.164   1.8917 0.9380798 2.818772 
1 1 1   19    4   29 o   31.200   2.3894   10.017   1.0292   7.0226   1.8893   13.600   2.2610   26.018   3.6308   36.382   3.1073 -10.36477 4.778873 
1 1 1   19    4   30 o   27.040   2.7775   7.6791   1.0607   8.2913   2.1750   7.0963   2.0705   28.111   3.8685   25.969   3.9865 2.142288 5.554943 
1 1 1   19    4   31 o   31.394   2.5255   10.333   1.1212   10.426   2.2610   10.242   2.2241   31.529   3.5856   31.260   3.5575 0.2685280 5.050960 
1 1 1   19    4   32 o   46.564   2.0388   22.351   1.3153   23.642   3.0228   21.357   2.3286   47.570   3.1773   45.558   2.5556 2.011795 4.077539 
1 1 1   19    4   33 o   56.915   1.8361   33.051   1.4585   37.813   3.3239   29.328   2.5989   60.418   2.7507   53.411   2.4329 7.006863 3.672285 
1 1 1   19    4   34 o   22.958   3.5690   6.3841   1.1489   4.3499   2.5528   8.0486   2.0890   18.697   6.0188   27.219   3.8373 -8.522087 7.137982 
1 1 1   19    4   35 o   31.130   2.5269   10.534   1.1048   10.451   2.0705   10.629   2.3685   31.169   3.3214   31.091   3.8090 0.7843781E-01 5.053768 
1 1 1   19    4   36 o   27.687   2.4865   8.3669   0.9636   9.9994   1.9907   6.8352   1.8678   30.467   3.2669   24.908   3.7494 5.559162 4.972973 
1 1 1   19    4   37 o   49.544   2.3687   26.557   1.4455   27.442   4.0980   26.075   2.2333   49.026   4.1795   50.063   2.2305 -1.037495 4.737439 
1 1 1   19    5    0 o   31.598   1.7030   10.032   0.7536   11.990   1.5483   8.1746   1.4684   34.616   2.2364   28.580   2.5690 6.036282 3.406004 
1 1 1   19    5    1 o  166.122   1.9372  274.157   4.5009  300.515   10.095  252.948   8.1224  173.264   2.9131  158.980   2.5545 14.28387 3.874468 
1 1 1   19    5    2 o  163.719   1.8218  268.356   4.2114  265.233   8.6692  271.306   8.1899  162.788   2.6627  164.650   2.4871 -1.862518 3.643576 
1 1 1   19    5    3 f  203.857   2.0470  413.803   5.8691  455.762   12.767  378.104   10.863  213.362   2.9919  194.351   2.7946 19.01129 4.094045 
1 1 1   19    5    4 o  102.572   1.2403  105.173   1.7975  108.445   3.7171  102.110   3.4806  104.115   1.7851  101.030   1.7226 3.085037 2.480688 
1 1 1   19    5    5 o   88.229   1.2799   76.474   1.5579   89.254   3.7233   67.280   2.6788   94.449   1.9711   82.009   1.6332 12.43962 2.559778 
1 1 1   19    5    6 o   80.868   1.2423   65.502   1.4176   59.978   2.8140   71.111   2.8570   77.427   1.8172   84.309   1.6943 -6.882835 2.484525 
1 1 1   19    5    7 f  138.425   2.1893   0.0000   0.0000  ?   ?   191.754   6.0611  ?   ?   138.425   2.1893      ?      ? 
1 1 1   19    5    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    5    9 f  159.360   2.1057  254.432   4.7413  245.032   9.5601  263.682   9.4065  156.432   3.0557  162.287   2.8981 -5.854797 4.211411 
1 1 1   19    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    5   11 o  257.595   2.5824  664.705   9.3799  656.332   17.894  673.929   19.713  255.916   3.4961  259.274   3.8016 -3.357452 5.164787 
1 1 1   19    5   12 o  171.519   1.7995  294.374   4.3616  302.168   8.9856  287.023   8.4756  173.720   2.5862  169.318   2.5029 4.402740 3.599025 
1 1 1   19    5   13 f  297.542   2.8105  888.184   11.823  857.348   23.492  919.427   23.802  292.332   4.0180  302.752   3.9309 -10.41959 5.621038 
1 1 1   19    5   14 o   44.454   1.5473   20.104   0.9510   15.852   1.9507   24.149   1.8555   39.786   2.4515   49.121   1.8887 -9.335007 3.094655 
1 1 1   19    5   15 o   71.268   1.1964   50.840   1.1968   50.955   2.2364   50.706   2.5743   71.359   1.5670   71.177   1.8084 0.1823120 2.392878 
1 1 1   19    5   16 f  103.702   1.6266  104.466   2.3205   80.502   3.9352  138.906   5.6555   89.654   2.1947  117.750   2.4015 -28.09631 3.253288 
1 1 1   19    5   17 o  110.900   2.0978  122.414   3.2458  112.871   5.8061  134.510   7.3605  106.071   2.7369  115.728   3.1801 -9.657410 4.195643 
1 1 1   19    5   18 o  119.380   1.5949  141.007   2.6521  162.782   6.1071  124.293   4.6879  127.400   2.3968  111.361   2.1048 16.03853 3.189837 
1 1 1   19    5   19 o  135.573   1.6821  184.490   3.2239  187.994   6.4020  180.934   6.4942  136.878   2.3386  134.268   2.4184 2.610382 3.364153 
1 1 1   19    5   20 o   32.446   1.8911   10.796   0.8384   14.248   1.7050   7.4557   1.6497   37.677   2.2626   27.215   3.0308 10.46182 3.782238 
1 1 1   19    5   21 f   45.562   1.5397   20.699   0.9779   22.312   2.2149   19.424   1.7510   47.125   2.3501   43.999   1.9899 3.125927 3.079345 
1 1 1   19    5   22 o   90.954   1.4370   82.986   1.8461   76.772   3.5819   89.595   3.8093   87.441   2.0482   94.467   2.0162 -7.026344 2.874060 
1 1 1   19    5   23 o   34.678   2.0619   12.077   1.0062   13.452   2.1811   10.899   1.8678   36.493   2.9884   32.864   2.8417 3.628754 4.123835 
1 1 1   19    5   24 o   49.831   1.4547   24.821   1.0180   27.098   2.2333   22.914   1.8708   51.907   2.1513   47.755   1.9588 4.151875 2.909470 
1 1 1   19    5   25 o   59.785   1.5097   35.676   1.2379   38.123   2.9460   33.903   2.1350   61.487   2.3956   58.083   1.8379 3.404442 3.019449 
1 1 1   19    5   26 o   68.395   1.3592   47.075   1.3124   46.814   2.5344   47.355   2.7218   68.213   1.8577   68.577   1.9845 -0.3634491 2.718318 
1 1 1   19    5   27 o   17.779   2.9598   3.4295   0.7473   2.3347   1.4961   4.5220   1.4930   14.898   4.5791   20.661   3.7515 -5.762899 5.919605 
1 1 1   19    5   28 o   19.900   3.1736   4.5759   0.8997   1.9907   2.2364   6.3160   1.5053   14.956   5.5777   24.845   3.0294 -9.888573 6.347242 
1 1 1   19    5   29 o   19.990   3.1328   4.3439   0.8657   5.6310   1.8647   3.2287   1.6159   22.830   4.2426   17.151   4.6106 5.679647 6.265522 
1 1 1   19    5   30 o   90.836   1.6471   83.997   2.1157   83.684   4.1963   84.314   4.2670   90.677   2.3139   90.996   2.3446 -0.3193207 3.294141 
1 1 1   19    5   31 o   36.325   2.3068   13.742   1.1833   14.770   2.3962   12.740   2.3378   37.704   3.1776   34.946   3.3449 2.758324 4.613564 
1 1 1   19    5   32 o   17.300   3.6502   3.2827   1.0463   1.3947   2.0214   5.3084   2.1688   13.167   5.2020   21.432   5.1220 -8.265501 7.300447 
1 1 1   19    5   33 o   36.099   2.1253   13.630   1.0798   12.134   2.1565   15.130   2.1627   34.027   3.1689   38.171   2.8329 -4.144161 4.250500 
1 1 1   19    5   34 o   14.498   3.8497   2.0399   1.0509   3.5727   2.5620   0.9738   1.7818   17.204   6.0210   11.791   4.7987 5.413035 7.699357 
1 1 1   19    5   35 o   13.575   3.8635   1.6298   1.1606   0.8571   2.3747   2.3685   2.2702   12.499   5.3444   14.652   5.5806 -2.153199 7.726982 
1 1 1   19    5   36 o   13.676   3.3771   1.8124   0.9128   0.0338   1.8616   3.5236   1.7910   10.374   4.5804   16.978   4.9638 -6.603786 6.754188 
1 1 1   19    5   37 o   14.712   4.3018   2.1976   1.2790   2.4115   4.3100   2.1074   1.8186   15.797   6.9729   13.626   5.0400 2.171882 8.603652 
1 1 1   19    6    0 o   71.597   1.2394   50.244   1.2233   59.661   2.9399   43.533   2.0951   77.224   1.9035   65.970   1.5879 11.25401 2.478878 
1 1 1   19    6    1 o  132.800   1.6269  176.369   3.0532  186.501   6.2607  166.723   5.9597  136.521   2.2930  129.079   2.3085 7.442062 3.253776 
1 1 1   19    6    2 o   36.952   1.3062   13.677   0.6685   9.8242   1.2472   18.128   1.4408   31.336   1.9901   42.569   1.6923 -11.23330 2.612341 
1 1 1   19    6    3 o   76.676   1.2804   58.882   1.3854   53.837   2.7464   64.017   2.7955   73.357   1.8719   79.995   1.7473 -6.638153 2.560708 
1 1 1   19    6    4 o  109.265   1.4512  119.266   2.2198  121.759   4.8691  117.178   4.0796  110.308   2.2071  108.223   1.8848 2.084923 2.902360 
1 1 1   19    6    5 o   51.769   1.2818   26.794   0.9351   26.441   1.7756   27.187   1.9753   51.410   1.7269   52.128   1.8947 -0.7184181 2.563593 
1 1 1   19    6    6 o  148.644   1.7238  219.555   3.5659  236.464   8.1285  206.340   6.3529  153.694   2.6444  143.593   2.2121 10.10091 3.447632 
1 1 1   19    6    7 o   63.365   1.3671   40.060   1.2213   42.796   2.5989   37.635   2.3040   65.399   1.9870   61.331   1.8783 4.068081 2.734252 
1 1 1   19    6    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    6    9 o  297.265   4.0603   0.0000   0.0000  ?   ?   885.728   24.140  ?   ?   297.265   4.0603      ?      ? 
1 1 1   19    6   10 o   72.670   1.7553   49.571   1.6333   66.684   4.7647   40.646   2.4852   81.605   2.9193   63.735   1.9497 17.87046 3.510527 
1 1 1   19    6   11 o  186.701   1.9592  349.310   5.1672  361.752   10.217  336.580   10.454  190.075   2.6877  183.328   2.8512 6.747070 3.918315 
1 1 1   19    6   12 o  126.595   1.5681  160.716   2.7687  157.206   6.0795  163.652   5.0842  125.312   2.4257  127.878   1.9879 -2.566452 3.136230 
1 1 1   19    6   13 o   89.984   1.4268   80.970   1.8123   79.162   3.4775   82.938   3.7847   88.938   1.9550   91.030   2.0788 -2.091507 2.853692 
1 1 1   19    6   14 o  157.313   1.8071  247.785   4.0186  243.480   7.8674  252.279   8.2145  155.921   2.5229  158.706   2.5880 -2.785843 3.614208 
1 1 1   19    6   15 o   78.602   1.3636   61.808   1.5089   71.154   3.1457   53.192   2.9000   84.312   1.8655   72.892   1.9892 11.41930 2.727118 
1 1 1   19    6   16 o  167.229   1.9734  280.449   4.6651  285.054   9.2375  275.752   9.4249  168.624   2.7391  165.834   2.8417 2.789963 3.946850 
1 1 1   19    6   17 o   67.722   1.4333   45.216   1.3530   56.319   3.1027   36.631   2.3992   74.974   2.0692   60.470   1.9838 14.50433 2.866537 
1 1 1   19    6   18 o  130.890   1.5481  171.755   2.8654  168.441   5.7139  175.089   5.7477  129.621   2.2041  132.158   2.1746 -2.537537 3.096235 
1 1 1   19    6   19 o   92.865   1.5681   85.751   2.0282   79.199   3.6096   94.154   4.6295   88.875   2.0307   96.854   2.3899 -7.978569 3.136171 
1 1 1   19    6   20 o   62.338   1.2822   38.968   1.1255   33.752   2.1811   44.529   2.3255   58.021   1.8796   66.655   1.7444 -8.634033 2.564342 
1 1 1   19    6   21 o   62.973   1.4834   39.759   1.3015   30.078   2.4330   50.894   2.7986   54.726   2.2229   71.220   1.9647 -16.49455 2.966740 
1 1 1   19    6   22 o   75.953   1.4813   57.912   1.5856   57.339   3.0167   58.546   3.3423   75.572   1.9959   76.333   2.1893 -0.7607269 2.962554 
1 1 1   19    6   23 o   76.448   1.3630   58.779   1.4652   57.170   3.0904   60.230   2.7863   75.430   2.0485   77.465   1.7984 -2.034531 2.725954 
1 1 1   19    6   24 o   58.871   1.3115   34.631   1.0852   32.007   2.0029   37.733   2.3685   56.462   1.7737   61.281   1.9325 -4.819954 2.623088 
1 1 1   19    6   25 o   28.214   2.2833   8.1067   0.8938   7.8612   1.9907   8.3067   1.6220   27.775   3.5835   28.652   2.8305 -0.8766499 4.566537 
1 1 1   19    6   26 o   44.470   1.6359   19.998   1.0149   20.312   1.8647   19.624   2.2272   44.894   2.0768   44.045   2.5283 0.8490181 3.271893 
1 1 1   19    6   27 o  106.829   1.6076  115.358   2.4259  113.652   4.7002  117.178   5.0135  106.043   2.2162  107.616   2.3294 -1.573135 3.215164 
1 1 1   19    6   28 o   51.638   1.6484   27.034   1.2030   25.519   2.3593   28.610   2.4545   50.156   2.3519   53.120   2.3104 -2.963482 3.296873 
1 1 1   19    6   29 o   63.519   1.5064   41.005   1.3057   40.025   3.0566   41.736   2.2794   62.727   2.4364   64.311   1.7722 -1.583740 3.012789 
1 1 1   19    6   30 o   43.396   1.6800   19.171   1.0296   17.716   1.9968   20.721   2.1258   41.691   2.3948   45.101   2.3567 -3.410145 3.359927 
1 1 1   19    6   31 o   22.884   3.0642   5.8289   0.9403   6.6601   1.7080   4.8107   2.0920   25.245   3.3829   20.524   5.1102 4.721495 6.128458 
1 1 1   19    6   32 o   48.720   1.9141   25.026   1.2761   29.626   2.4146   19.870   2.7064   53.814   2.2435   43.626   3.1019 10.18839 3.828140 
1 1 1   19    6   33 o   43.267   1.9535   19.400   1.1921   21.615   2.4668   17.329   2.3071   45.689   2.6995   40.844   2.8242 4.845264 3.906903 
1 1 1   19    6   34 o   17.828   3.2599   3.7211   0.8290   3.3515   1.8094   4.0335   1.5299   16.833   5.0085   18.823   4.1741 -1.990202 6.519817 
1 1 1   19    6   35 o   21.102   3.3640   5.3706   1.0375   7.6063   2.0859   3.1580   2.0644   26.135   3.9906   16.070   5.4167 10.06463 6.728013 
1 1 1   19    6   36 o   47.330   2.0762   24.063   1.3636   26.361   2.5620   21.449   2.9153   50.118   2.5560   44.542   3.2725 5.576122 4.152435 
1 1 1   19    6   37 o   43.592   2.4576   20.626   1.4775   23.341   3.4959   18.638   2.5590   45.615   3.8320   41.569   3.0780 4.045414 4.915102 
1 1 1   19    7    0 o  269.561   2.5970  727.705   9.8970  738.963   20.162  716.851   19.440  271.603   3.7116  267.519   3.6333 4.084869 5.193917 
1 1 1   19    7    1 o  115.146   1.4944  129.748   2.3805  160.054   5.6740  107.842   4.1011  126.472   2.2432  103.821   1.9751 22.65045 2.988783 
1 1 1   19    7    2 o  267.018   2.5216  712.789   9.5046  774.822   19.888  656.007   18.205  278.123   3.5754  255.914   3.5568 22.20915 5.043253 
1 1 1   19    7    3 o  112.334   1.5213  124.967   2.3835  140.206   5.4344  113.062   4.2455  118.366   2.2956  106.302   1.9969 12.06458 3.042577 
1 1 1   19    7    4 o  120.866   1.4926  146.145   2.5507  142.249   5.0258  150.159   5.1794  119.231   2.1076  122.501   2.1140 -3.270111 2.985124 
1 1 1   19    7    5 o  213.756   2.2414  457.390   6.7731  442.147   13.268  473.287   13.836  210.121   3.1572  217.392   3.1823 -7.271118 4.482780 
1 1 1   19    7    6 o  162.666   1.8155  264.419   4.1638  274.732   8.8105  255.178   7.8950  165.662   2.6592  159.670   2.4723 5.992569 3.630904 
1 1 1   19    7    7 o   57.091   2.1147   0.0000   0.0000  ?   ?    32.615   2.4146  ?   ?    57.091   2.1147      ?      ? 
1 1 1   19    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    7   10 o  133.064   1.6628  177.235   3.1220  177.555   6.0150  176.889   6.4911  133.194   2.2580  132.934   2.4415 0.2597656 3.325556 
1 1 1   19    7   11 o  145.240   1.6045  210.884   3.2914  195.785   6.3590  227.085   6.8229  139.857   2.2734  150.623   2.2649 -10.76585 3.209073 
1 1 1   19    7   12 o  219.283   2.0922  481.831   6.4840  471.847   13.127  491.578   12.813  217.029   3.0242  221.537   2.8919 -4.508041 4.184350 
1 1 1   19    7   13 o   43.121   1.5908   18.665   0.9639   19.480   1.8401   17.768   2.0244   44.115   2.0856   42.127   2.4028 1.988430 3.181680 
1 1 1   19    7   14 o  114.510   1.4525  131.378   2.3432  128.883   4.9029  133.663   4.4882  113.461   2.1606  115.559   1.9420 -2.097687 2.905069 
1 1 1   19    7   15 o  145.004   1.6601  209.266   3.3834  233.862   7.4004  188.550   6.2331  152.797   2.4217  137.212   2.2713 15.58493 3.320154 
1 1 1   19    7   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    7   17 o   23.900   2.2283   5.4454   0.7046   7.2653   1.9231   4.3930   1.1121   26.875   3.5779   20.925   2.6572 5.949394 4.456683 
1 1 1   19    7   18 o  150.751   1.7272  227.882   3.6809  235.696   7.5233  220.397   7.2069  153.277   2.4542  148.224   2.4311 5.053482 3.454423 
1 1 1   19    7   19 o   74.400   1.3527   55.493   1.4231   57.062   2.8631   53.941   2.8293   75.448   1.8974   73.353   1.9286 2.095360 2.705452 
1 1 1   19    7   20 o   12.524   2.9916   1.1859   0.6756   0.0430   1.1950   2.6726   1.5544   9.0169   3.8211   16.032   4.6043 -7.014716 5.983282 
1 1 1   19    7   21 o   41.355   1.6517   16.809   0.9439   20.555   2.2579   14.119   1.6220   45.212   2.4970   37.497   2.1628 7.715057 3.303470 
1 1 1   19    7   22 o   56.985   1.3512   32.801   1.0783   29.353   2.2395   36.004   2.0797   54.060   2.0713   59.911   1.7357 -5.851158 2.702409 
1 1 1   19    7   23 o   47.630   1.4643   22.792   0.9830   22.693   1.8739   22.902   2.0675   47.532   1.9712   47.728   2.1659 -0.1964226 2.928611 
1 1 1   19    7   24 o   55.656   1.5161   31.104   1.1912   33.804   2.4914   28.631   2.2825   57.965   2.1490   53.347   2.1393 4.617989 3.032294 
1 1 1   19    7   25 f   39.443   1.7355   15.714   0.9621   15.452   2.0429   15.947   1.8186   39.109   2.6118   39.777   2.2860 -0.6683006 3.470921 
1 1 1   19    7   26 o   39.114   1.9413   15.793   1.0451   18.622   1.9937   12.675   2.1965   42.941   2.3215   35.288   3.1122 7.652634 3.882667 
1 1 1   19    7   27 o   55.147   1.6565   30.896   1.2832   35.466   2.5958   26.428   2.5375   59.237   2.1911   51.058   2.4849 8.179070 3.312921 
1 1 1   19    7   28 o   31.523   2.4849   10.507   1.0670   7.6186   2.1811   13.274   2.0890   27.017   4.0366   36.029   2.8990 -9.012373 4.969701 
1 1 1   19    7   29 o   34.271   2.0265   12.027   0.9733   12.070   2.1105   11.990   1.8063   34.265   3.0796   34.277   2.6349 -0.1191330E-01 4.053038 
1 1 1   19    7   30 o   40.883   1.7784   17.027   1.0236   17.965   2.1965   16.208   1.9169   41.898   2.6212   39.868   2.4041 2.029232 3.556758 
1 1 1   19    7   31 o   41.848   1.5973   17.931   0.9406   16.251   1.9077   19.566   1.8555   39.856   2.3933   43.840   2.1162 -3.984013 3.194689 
1 1 1   19    7   32 o   10.267   3.3887  -0.9115   0.9718  -0.9800   1.4254  -0.7649   3.0536   8.0759   3.7350   12.458   5.6553 -4.381640 6.777379 
1 1 1   19    7   33 o   31.639   2.3578   10.629   1.0420   11.551   1.9876   9.6123   2.1903   33.254   2.9885   30.024   3.6477 3.230267 4.715580 
1 1 1   19    7   34 f   9.2878   3.0719  -1.2807   0.9553  -0.8172   1.5483  -2.0275   2.4945   8.5854   3.9394   9.9902   4.7146 -1.404815 6.143820 
1 1 1   19    7   35 o   53.255   1.9293   29.880   1.4528   29.322   2.8692   30.453   2.9430   52.760   2.7191   53.749   2.7377 -0.9887924 3.858578 
1 1 1   19    7   36 o   27.964   2.9673   8.8372   1.1597   8.3159   2.1043   9.4771   2.5835   27.314   3.8521   28.614   4.5144 -1.300364 5.934521 
1 1 1   19    7   37 o   12.556   3.9874   0.2118   1.3728  -2.2610   4.6510   1.2472   1.9476   12.951   6.2172   12.162   4.9945 0.7895479 7.974816 
1 1 1   19    8    0 o   88.342   1.3134   74.355   1.5675  104.279   4.0765   55.662   2.5467  102.091   1.9965   74.593   1.7071 27.49812 2.626823 
1 1 1   19    8    1 o   78.801   1.2314   62.054   1.3701   64.171   2.8570   60.104   2.6327   80.090   1.7836   77.512   1.6983 2.578178 2.462781 
1 1 1   19    8    2 o  166.560   1.8387  277.496   4.3279  286.206   8.9119  269.273   8.4142  169.097   2.6351  164.023   2.5650 5.074371 3.677353 
1 1 1   19    8    3 o   50.136   1.2486   24.837   0.8738   31.334   1.9661   19.639   1.5729   55.965   1.7565   44.307   1.7750 11.65860 2.497181 
1 1 1   19    8    4 o  105.957   1.4794  112.350   2.2161  113.037   4.3776  111.646   4.4882  106.287   2.0593  105.628   2.1245 0.6583405 2.958791 
1 1 1   19    8    5 o  286.094   3.8591   0.0000   0.0000  ?   ?   820.309   22.082  ?   ?   286.094   3.8591      ?      ? 
1 1 1   19    8    6 o  120.556   1.4416  145.231   2.4510  140.971   4.6602  149.956   5.1702  118.697   1.9631  122.415   2.1117 -3.718872 2.883244 
1 1 1   19    8    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    8    8 o  133.668   2.9567  178.892   7.9042  178.892   7.9042  ?   ?   133.668   2.9567  ?   ?       ?      ? 
1 1 1   19    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    8   10 o   77.431   1.3029   59.413   1.4139   71.298   3.1365   49.659   2.5743   84.413   1.8578   70.449   1.8271 13.96425 2.605733 
1 1 1   19    8   11 o  158.338   1.7343  251.152   3.8799  239.198   7.7722  263.068   7.7476  154.569   2.5141  162.107   2.3896 -7.538055 3.468615 
1 1 1   19    8   12 o  141.191   2.0746   0.0000   0.0000  ?   ?   199.517   5.8583  ?   ?   141.191   2.0746      ?      ? 
1 1 1   19    8   13 o  206.931   2.1717  428.538   6.3398  442.610   13.336  415.786   12.085  210.150   3.1729  203.711   2.9663 6.439285 4.343477 
1 1 1   19    8   14 o   70.757   1.3503   50.006   1.3451   43.005   2.5590   57.763   2.8355   65.546   1.9520   75.968   1.8662 -10.42180 2.700606 
1 1 1   19    8   15 o   67.168   1.5673   44.449   1.4494   39.911   2.4883   50.780   3.4714   63.139   1.9705   71.197   2.4379 -8.058155 3.134652 
1 1 1   19    8   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    8   17 o  158.913   1.7290  251.578   3.8548  277.294   8.5186  230.323   7.0410  166.259   2.5619  151.567   2.3227 14.69177 3.458066 
1 1 1   19    8   18 o   73.839   1.3119   54.045   1.3555   66.358   3.0228   44.034   2.4576   81.383   1.8572   66.295   1.8535 15.08777 2.623869 
1 1 1   19    8   19 o   47.899   1.4192   22.989   0.9582   22.625   1.8217   23.393   2.0214   47.505   1.9174   48.293   2.0928 -0.7877388 2.838342 
1 1 1   19    8   20 o   46.954   1.3715   22.151   0.9081   20.963   1.8555   23.289   1.7787   45.713   2.0295   48.195   1.8453 -2.482155 2.743009 
1 1 1   19    8   21 o   43.108   1.5749   18.818   0.9468   22.733   1.9169   14.997   1.8708   47.591   2.0139   38.624   2.4219 8.967457 3.149826 
1 1 1   19    8   22 o  116.632   1.5519  136.749   2.5560  137.521   4.9674  135.930   5.2654  116.991   2.1230  116.274   2.2642 0.7168045 3.103846 
1 1 1   19    8   23 o   43.359   1.4902   18.796   0.9083   15.950   1.6927   22.091   1.9599   39.834   2.1246   46.884   2.0902 -7.049244 2.980450 
1 1 1   19    8   24 o  123.533   1.7247  153.766   3.0115  146.574   5.8982  161.268   6.1532  120.580   2.4458  126.485   2.4324 -5.905037 3.449394 
1 1 1   19    8   25 o   81.308   1.4087   66.032   1.6086   74.668   3.5389   58.835   2.9491   86.130   2.0544   76.485   1.9279 9.645683 2.817347 
1 1 1   19    8   26 o   31.502   2.1310   9.7031   0.9162   13.505   2.2979   7.1823   1.5237   36.409   3.1556   26.595   2.8646 9.813475 4.261962 
1 1 1   19    8   27 o  102.891   1.7199  107.328   2.4962  118.849   5.1087   96.319   4.8814  108.333   2.3579   97.448   2.5046 10.88561 3.439875 
1 1 1   19    8   28 o   28.741   2.2007   8.4866   0.8931   7.8612   1.7695   9.1238   1.8033   27.650   3.1997   29.832   3.0223 -2.181999 4.401456 
1 1 1   19    8   29 o   29.404   2.3768   9.2637   0.9300   11.277   1.7050   6.8475   2.0459   33.253   2.5636   25.556   4.0030 7.697187 4.753515 
1 1 1   19    8   30 o   24.031   2.8263   6.1723   0.9002   3.3546   1.6036   9.7782   2.0521   17.380   4.5572   30.681   3.3442 -13.30085 5.652636 
1 1 1   19    8   31 o   9.5926   3.1227  -1.1701   0.9822  -1.2227   1.9784  -1.1182   1.9507   9.5779   4.4184   9.6074   4.4140 -0.2958488E-01 6.245406 
1 1 1   19    8   32 o   13.105   3.6576   1.4064   0.9735   1.5514   2.3316   1.3025   1.6712   13.864   5.5503   12.346   4.7650 1.517966 7.315166 
1 1 1   19    8   33 o   51.147   1.8123   27.035   1.3080   26.754   2.5129   27.341   2.7279   50.931   2.4670   51.362   2.6556 -0.4314919 3.624638 
1 1 1   19    8   34 o   31.180   2.2417   10.143   0.9733   12.463   2.2518   8.3773   1.7142   34.197   3.2924   28.163   3.0433 6.033459 4.483421 
1 1 1   19    8   35 o   40.773   1.8651   17.359   1.0677   14.445   1.9876   20.742   2.3071   37.062   2.6814   44.484   2.5932 -7.421085 3.730205 
1 1 1   19    8   36 o   34.032   2.3661   12.662   1.1081   13.222   1.9999   11.965   2.4852   35.268   2.8352   32.796   3.7889 2.472332 4.732278 
1 1 1   19    8   37 o   29.800   3.7993   11.360   1.2710   10.119   3.7601   11.993   1.9200   26.139   7.0361   33.461   2.8690 -7.322695 7.598529 
1 1 1   19    9    0 o  246.120   2.4292  605.990   8.4446  632.592   17.569  581.369   16.260  251.308   3.4955  240.932   3.3744 10.37587 4.858486 
1 1 1   19    9    1 o   54.743   1.2514   29.794   0.9630   33.307   2.1043   26.831   1.7756   57.699   1.8235   51.788   1.7143 5.910690 2.502825 
1 1 1   19    9    2 o  188.887   2.6746   0.0000   0.0000  ?   ?   357.138   10.104  ?   ?   188.887   2.6746      ?      ? 
1 1 1   19    9    3 o   83.563   1.1738   70.039   1.3817   65.228   2.8262   74.640   2.7034   80.746   1.7501   86.380   1.5648 -5.633499 2.347641 
1 1 1   19    9    4 o  142.946   1.5888  204.551   3.2067  206.493   6.2300  202.491   6.6079  143.649   2.1685  142.243   2.3227 1.406357 3.177649 
1 1 1   19    9    5 o  190.148   2.9484  362.035   11.213  362.035   11.213  ?   ?   190.148   2.9484  ?   ?       ?      ? 
1 1 1   19    9    6 o  161.990   3.3140   0.0000   0.0000  ?   ?   262.837   10.737  ?   ?   161.990   3.3140      ?      ? 
1 1 1   19    9    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    9    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    9    9 o  127.246   2.0847   0.0000   0.0000  ?   ?   162.029   5.3053  ?   ?   127.246   2.0847      ?      ? 
1 1 1   19    9   10 o   34.443   2.0829   12.126   0.9851   9.0010   1.9999   15.160   1.9415   29.972   3.3363   38.915   2.4946 -8.942846 4.165761 
1 1 1   19    9   11 o  137.410   1.5166  188.518   2.9404  206.948   6.1870  171.826   5.6033  143.794   2.1513  131.025   2.1383 12.76820 3.033222 
1 1 1   19    9   12 f  165.351   1.8001  273.767   4.2094  276.701   8.4418  270.849   8.3958  166.235   2.5391  164.467   2.5524 1.768433 3.600287 
1 1 1   19    9   13 o  111.522   2.1238   0.0000   0.0000  ?   ?   124.502   4.7370  ?   ?   111.522   2.1238      ?      ? 
1 1 1   19    9   14 o   74.570   1.3313   55.677   1.4024   56.322   2.7402   55.001   2.8723   75.014   1.8265   74.125   1.9375 0.8890762 2.662669 
1 1 1   19    9   15 o  139.082   1.6492  193.570   3.2385  199.704   6.7553  187.920   6.2208  141.190   2.3923  136.973   2.2708 4.216843 3.298419 
1 1 1   19    9   16 o   55.317   2.3824   0.0000   0.0000  ?   ?    30.671   2.6358  ?   ?    55.317   2.3824      ?      ? 
1 1 1   19    9   17 o  161.157   1.9081  260.344   4.3357  267.583   9.1515  253.827   8.2391  163.261   2.8027  159.054   2.5900 4.206696 3.816218 
1 1 1   19    9   18 o   78.495   1.2884   61.932   1.4231   54.608   2.8385   69.295   2.8539   73.817   1.9227   83.172   1.7157 -9.354736 2.576844 
1 1 1   19    9   19 o   68.952   1.3906   47.115   1.3417   39.828   2.4146   56.227   3.0198   63.028   1.9155   74.876   2.0165 -11.84871 2.781269 
1 1 1   19    9   20 o  100.778   1.4425  101.706   2.0186  103.711   4.5650  100.116   3.6188  101.631   2.2459   99.926   1.8108 1.705414 2.884917 
1 1 1   19    9   21 o   69.713   1.3268   48.423   1.3000   55.453   2.8416   42.495   2.3962   74.340   1.9112   65.086   1.8408 9.254654 2.653523 
1 1 1   19    9   22 o   72.039   1.5462   52.190   1.5743   50.759   3.1764   53.597   3.1212   71.051   2.2353   73.028   2.1370 -1.976730 3.092459 
1 1 1   19    9   23 o   26.914   2.3365   7.2912   0.8825   6.7154   1.6159   7.9841   1.9446   25.767   3.1355   28.061   3.4649 -2.293880 4.672964 
1 1 1   19    9   24 o   45.235   1.7024   20.631   1.0828   17.458   2.0859   24.057   2.2518   41.601   2.5070   48.868   2.3040 -7.266151 3.404877 
1 1 1   19    9   25 o   13.336   3.4833   1.4824   0.8629   1.2411   1.5882   1.7695   1.8893   12.500   4.6926   14.172   5.1491 -1.672794 6.966617 
1 1 1   19    9   26 o   17.694   3.6065   3.3601   0.9491   3.0751   1.7940   3.6803   2.0152   16.954   4.9716   18.434   5.2259 -1.479988 7.212985 
1 1 1   19    9   27 o   34.641   2.4012   12.372   1.1584   9.5048   2.2241   15.489   2.4177   30.360   3.6629   38.922   3.1058 -8.562172 4.802400 
1 1 1   19    9   28 o   72.806   1.4130   53.643   1.4522   55.050   2.8355   52.166   2.9768   73.816   1.9206   71.795   2.0731 2.020493 2.826042 
1 1 1   19    9   29 o   37.841   1.6635   14.454   0.8804   15.910   1.9753   13.283   1.5882   39.506   2.5000   36.177   2.1951 3.329090 3.326918 
1 1 1   19    9   30 f   61.359   1.7483   38.282   1.5106   34.505   2.8201   42.639   3.2532   58.139   2.4253   64.578   2.5188 -6.439240 3.496658 
1 1 1   19    9   31 o   28.569   2.7640   8.6876   1.1165   8.6907   2.2088   8.6845   2.2579   28.595   3.8622   28.544   3.9552 0.5123138E-01 5.528091 
1 1 1   19    9   32 o   16.269   3.1040   2.6287   0.9340  -0.4792   1.9200   5.5726   1.8186   10.160   4.5554   22.379   4.2177 -12.21935 6.208081 
1 1 1   19    9   33 o   19.258   3.6920   4.4337   1.0762   2.9983   2.2518   5.7477   2.0613   16.191   5.6467   22.325   4.7578 -6.133595 7.383903 
1 1 1   19    9   34 o   38.046   2.5735   15.985   1.3269   11.311   2.6849   20.552   2.6235   31.941   4.2029   44.151   2.9710 -12.20986 5.147011 
1 1 1   19    9   35 o   89.489   1.7609   83.475   2.2229   85.773   4.6694   81.386   4.2424   90.529   2.5790   88.450   2.3982 2.078644 3.521721 
1 1 1   19    9   36 o   26.418   3.6410   8.6022   1.3160   7.4404   2.7894   9.6399   2.4914   23.827   5.8813   29.010   4.2941 -5.182190 7.282062 
1 1 1   19    9   37 o   14.351   4.1501   2.0470   1.3369   0.7895   3.9598   2.6880   2.0183   13.967   6.3669   14.736   5.3251 -0.7696848 8.300241 
1 1 1   19   10    0 o   55.012   1.2515   30.001   0.9651   34.373   2.1504   26.441   1.7510   58.614   1.8344   51.410   1.7030 7.204296 2.503019 
1 1 1   19   10    1 o  150.182   1.6682  225.788   3.5397  223.046   7.2315  228.418   6.9335  149.286   2.4220  151.079   2.2947 -1.793747 3.336417 
1 1 1   19   10    2 f  151.638   2.3480  230.123   7.1209  230.123   7.1209  ?   ?   151.638   2.3480  ?   ?       ?      ? 
1 1 1   19   10    3 o  230.593   2.3166  531.352   7.5359  563.951   15.931  502.090   14.300  237.280   3.3571  223.906   3.1933 13.37405 4.633299 
1 1 1   19   10    4 o   60.538   1.2564   37.172   1.0549   29.605   2.1473   44.479   2.0736   54.394   1.9738   66.681   1.5549 -12.28641 2.512708 
1 1 1   19   10    5 o  297.793   3.8870   0.0000   0.0000  ?   ?   888.821   23.151  ?   ?   297.793   3.8870      ?      ? 
1 1 1   19   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   10    7 o   56.862   2.4281   32.150   1.9354   26.296   3.5635   39.110   4.2363   51.236   3.4775   62.487   3.3897 -11.25083 4.856279 
1 1 1   19   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   10    9 o  122.235   2.1525   0.0000   0.0000  ?   ?   149.533   5.2623  ?   ?   122.235   2.1525      ?      ? 
1 1 1   19   10   10 o  133.649   1.6080  178.798   3.0342  178.603   6.2730  178.981   5.8767  133.574   2.3481  133.724   2.1973 -0.1497040 3.215903 
1 1 1   19   10   11 o   27.878   2.1200   8.1931   0.7599   6.0273   1.8063   9.7659   1.3117   24.518   3.6837   31.237   2.0997 -6.718811 4.240030 
1 1 1   19   10   12 o   64.975   1.3720   41.870   1.2503   35.417   2.2825   49.686   2.7648   59.489   1.9184   70.460   1.9620 -10.97089 2.744013 
1 1 1   19   10   13 o   90.500   1.8415   0.0000   0.0000  ?   ?    81.970   3.3331  ?   ?    90.500   1.8415      ?      ? 
1 1 1   19   10   14 o   43.691   1.7203   19.228   1.0537   22.220   2.1135   16.254   2.1012   47.104   2.2435   40.277   2.6085 6.826885 3.440523 
1 1 1   19   10   15 o   63.950   1.8671   41.101   1.6712   39.626   3.5973   42.381   3.1212   62.862   2.8613   65.038   2.3995 -2.175587 3.734221 
1 1 1   19   10   16 o   21.389   2.7101   4.6153   0.7815   5.2316   1.8524   4.1656   1.3517   22.418   4.2848   20.360   3.3194 2.057444 5.420115 
1 1 1   19   10   17 o   82.501   1.4212   68.037   1.6544   63.209   3.1457   73.393   3.4898   79.424   1.9803   85.578   2.0390 -6.153999 2.842367 
1 1 1   19   10   18 o   22.800   2.4816   5.1092   0.7512   7.7722   1.8678   3.3178   1.2564   27.780   3.3617   17.819   3.6514 9.961306 4.963211 
1 1 1   19   10   19 o  105.710   1.4032  111.997   2.0827  113.037   4.4882  111.096   3.8861  106.147   2.1141  105.272   1.8457 0.8751755 2.806466 
1 1 1   19   10   20 o   38.066   1.6864   14.559   0.9076   14.521   1.7910   14.598   1.8401   38.018   2.3554   38.114   2.4140 -0.9592438E-01 3.372756 
1 1 1   19   10   21 o   60.081   1.2829   36.104   1.0871   39.322   2.3040   33.230   2.0582   62.605   1.8401   57.557   1.7880 5.048172 2.565729 
1 1 1   19   10   22 o   26.484   2.4535   7.3110   0.8178   12.266   1.8708   3.4621   1.4531   34.883   2.6816   18.086   4.1095 16.79681 4.907023 
1 1 1   19   10   23 o   41.205   1.7033   16.903   0.9740   18.868   2.2610   15.415   1.7111   43.261   2.6132   39.150   2.1853 4.110378 3.406530 
1 1 1   19   10   24 o   77.301   1.4037   60.094   1.5344   59.707   3.0874   60.475   3.0505   77.050   2.0035   77.552   1.9667 -0.5019684 2.807475 
1 1 1   19   10   25 o   41.531   1.6076   17.479   0.9325   16.417   2.0029   18.404   1.7449   40.310   2.4844   42.751   2.0407 -2.441696 3.215139 
1 1 1   19   10   26 o   25.097   2.5870   6.4279   0.9002   6.8198   2.0675   6.1256   1.5944   25.703   4.0219   24.492   3.2549 1.210760 5.173922 
1 1 1   19   10   27 o   38.849   2.0031   15.767   1.0598   19.854   2.0644   11.455   2.1780   44.273   2.3314   33.426   3.2580 10.84647 4.006278 
1 1 1   19   10   28 o  100.832   1.6419  103.322   2.3372  107.554   4.6019   98.955   4.7493  102.988   2.2342   98.676   2.4065 4.311890 3.283736 
1 1 1   19   10   29 o   39.511   1.9328   16.056   1.0720   14.555   2.2088   17.470   2.0828   37.639   2.9341   41.383   2.5165 -3.743702 3.865507 
1 1 1   19   10   30 f   18.371   3.8960   3.4720   1.3175   6.2024   2.3409  -0.0430   3.0136   23.423   5.1371   13.319   5.8589 10.10415 7.792080 
1 1 1   19   10   31 o   33.283   2.2807   11.614   1.0667   12.988   2.1258   10.230   2.1412   35.360   3.0059   31.206   3.4308 4.154810 4.561346 
1 1 1   19   10   32 o   25.947   2.6367   7.0487   0.9511   5.7446   1.6650   8.7859   2.2180   23.265   3.5784   28.630   3.8736 -5.364870 5.273464 
1 1 1   19   10   33 o   32.321   2.0381   10.945   0.9265   9.4372   1.8125   12.521   1.8954   29.968   3.0240   34.673   2.7332 -4.705280 4.076180 
1 1 1   19   10   34 o   21.753   3.3690   5.7973   1.0748   8.4019   2.0122   2.8109   2.3071   27.867   3.6103   15.639   5.6892 12.22796 6.738047 
1 1 1   19   10   35 f   69.762   1.6588   50.498   1.6325   50.516   3.4007   50.482   3.1396   69.670   2.4406   69.855   2.2472 -0.1850739 3.317607 
1 1 1   19   10   36 o   38.733   2.1381   16.155   1.1612   17.406   2.2395   14.807   2.4115   40.513   2.7639   36.953   3.2629 3.559433 4.276215 
1 1 1   19   10   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   11    0 o   24.525   1.9664   6.2456   0.6476   4.3254   1.3578   7.9964   1.2380   20.782   3.2669   28.268   2.1898 -7.486574 3.932888 
1 1 1   19   11    1 o  101.934   1.2887  103.900   1.8537  105.397   3.8707  102.525   3.5574  102.637   1.8856  101.232   1.7570 1.404755 2.577372 
1 1 1   19   11    2 o  147.044   1.6547  216.500   3.4346  213.184   7.0779  219.626   6.6724  145.945   2.4248  148.142   2.2520 -2.197525 3.309302 
1 1 1   19   11    3 o  100.556   1.3361  101.228   1.8985   96.814   3.8062  105.621   3.7878   98.366   1.9347  102.746   1.8433 -4.379608 2.672217 
1 1 1   19   11    4 o  260.435   2.5209  679.632   9.2763  676.620   18.991  682.509   18.134  259.858   3.6541  261.011   3.4738 -1.153625 5.041819 
1 1 1   19   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   11    6 o   40.533   2.4312   16.342   1.3842   18.392   3.0413   14.629   2.5405   42.848   3.5489   38.218   3.3238 4.630001 4.862322 
1 1 1   19   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   11    8 o  103.872   1.3386  107.813   1.9605   95.367   3.7663  121.326   4.0888   97.627   1.9289  110.117   1.8566 -12.49043 2.677240 
1 1 1   19   11    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   11   10 o   96.034   1.8250   0.0000   0.0000  ?   ?    92.283   3.5051  ?   ?    96.034   1.8250      ?      ? 
1 1 1   19   11   11 o  166.296   1.8144  276.650   4.2628  287.597   8.8258  266.422   8.2452  169.472   2.6039  163.120   2.5273 6.351868 3.628757 
1 1 1   19   11   12 o   60.688   1.3457   36.579   1.1466   41.518   2.5283   32.480   2.0982   64.407   1.9627   56.970   1.8415 7.436920 2.691345 
1 1 1   19   11   13 o  136.036   1.5984  184.779   3.0637  162.045   5.8122  210.122   6.4788  127.211   2.2845  144.862   2.2362 -17.65103 3.196800 
1 1 1   19   11   14 o   21.668   3.2296   5.0237   1.0443   8.4879   2.0582   1.4561   2.1197   29.080   3.5389   14.257   5.4034 14.82334 6.459169 
1 1 1   19   11   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   11   16 o  114.597   1.5076  131.637   2.4366  130.885   5.0811  132.329   4.6817  114.272   2.2232  114.922   2.0369 -0.6500168 3.015262 
1 1 1   19   11   17 o  141.634   2.3544   0.0000   0.0000  ?   ?   201.201   6.6693  ?   ?   141.634   2.3544      ?      ? 
1 1 1   19   11   18 o   19.294   3.2067   3.9525   0.8619   4.5128   1.6189   3.3147   1.8432   20.786   4.0383   17.802   4.9823 2.984871 6.413383 
1 1 1   19   11   19 o   54.886   1.4001   30.509   1.0668   27.196   2.2948   33.386   1.9937   52.056   2.2041   57.717   1.7272 -5.660915 2.800242 
1 1 1   19   11   20 o   18.222   2.9900   3.3396   0.8377   5.8675   1.8125   1.1674   1.5575   24.074   3.7644   12.369   4.6464 11.70431 5.979960 
1 1 1   19   11   21 f   20.573   2.7604   4.3984   0.7832   5.2408   1.5882   3.5789   1.5452   22.754   3.4899   18.392   4.2778 4.362757 5.520782 
1 1 1   19   11   22 o   27.319   2.1631   7.4523   0.8229   6.6601   1.4561   8.4818   1.8924   25.690   2.8341   28.948   3.2686 -3.257908 4.326144 
1 1 1   19   11   23 o   10.441   3.3103  -1.0979   1.0422  -0.0369   1.8555  -2.4576   2.3777   10.983   4.7112   9.8991   4.6515 1.084319 6.620595 
1 1 1   19   11   24 o   94.696   1.4980   90.006   1.9984   85.242   3.7540   95.429   4.2731   92.047   2.0392   97.345   2.1948 -5.298195 2.995918 
1 1 1   19   11   25 o   19.648   3.2881   4.0813   0.9663   6.1194   1.9814   2.1412   1.8862   24.385   4.0628   14.910   5.1711 9.475485 6.576215 
1 1 1   19   11   26 o   19.244   3.2184   4.0272   0.8502   4.2885   1.4961   3.6833   1.9692   20.088   3.8616   18.400   5.1497 1.688107 6.436761 
1 1 1   19   11   27 o   11.595   3.4322   0.4447   0.9113   0.5960   2.2026   0.3379   1.5544   12.622   5.2591   10.568   4.4115 2.054124 6.864366 
1 1 1   19   11   28 o   15.921   3.3842   2.6059   0.9210   0.7741   2.0705   4.0735   1.6589   12.533   5.1487   19.309   4.3933 -6.776077 6.768331 
1 1 1   19   11   29 o   39.008   2.0268   15.671   1.1001   11.876   2.0951   19.867   2.3163   33.938   3.0866   44.078   2.6275 -10.13970 4.053502 
1 1 1   19   11   30 o   46.096   1.7570   21.617   1.1391   19.556   2.1074   24.041   2.4791   43.750   2.4084   48.442   2.5588 -4.691952 3.513988 
1 1 1   19   11   31 o   59.606   1.5715   36.102   1.3170   42.277   2.8416   30.769   2.4545   64.339   2.2083   54.873   2.2365 9.465244 3.143051 
1 1 1   19   11   32 o   42.612   2.1535   18.979   1.2935   19.587   2.5068   18.331   2.6726   43.409   2.8874   41.815   3.1958 1.593594 4.306942 
1 1 1   19   11   33 o   12.226   3.5285   1.0067   0.9581   0.4823   2.3409   1.3701   1.6220   12.184   5.2603   12.268   4.7042 -0.8366585E-01 7.056925 
1 1 1   19   11   34 f   56.363   1.7967   33.413   1.4103   27.792   2.8754   38.824   2.7679   51.427   2.7956   61.300   2.2576 -9.873669 3.593385 
1 1 1   19   11   35 f   81.561   1.6838   69.123   1.9410   68.493   3.9475   69.731   3.8185   81.129   2.4329   81.994   2.3285 -0.8643417 3.367617 
1 1 1   19   11   36 o   19.820   3.3531   4.7784   0.9285   5.1333   1.8493   4.4206   1.8647   20.689   4.5904   18.951   4.8890 1.738741 6.706301 
1 1 1   19   12    0 o  221.362   2.2845  490.807   7.1478  488.789   14.555  492.755   14.045  220.908   3.2944  221.816   3.1660 -0.9080658 4.569059 
1 1 1   19   12    1 o  223.723   2.2017  499.580   6.9440  461.614   13.084  542.521   14.798  214.702   3.0469  232.744   3.1790 -18.04189 4.403371 
1 1 1   19   12    2 o  100.761   1.3877  101.331   1.9724   95.115   3.7386  108.273   4.1748   97.500   1.9172  104.022   2.0067 -6.522514 2.775370 
1 1 1   19   12    3 o   71.797   1.1970   51.628   1.2105   45.155   2.3654   58.411   2.4791   67.182   1.7605   76.412   1.6222 -9.229912 2.393902 
1 1 1   19   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   12    5 o  130.184   3.2659   0.0000   0.0000  ?   ?   169.734   8.5033  ?   ?   130.184   3.2659      ?      ? 
1 1 1   19   12    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   12    7 o   82.706   1.8979   63.513   2.0131   90.166   5.9197   49.779   3.0505   94.884   3.1195   70.528   2.1626 24.35554 3.795781 
1 1 1   19   12    8 o   61.831   1.9228   38.256   2.3777   38.256   2.3777  ?   ?    61.831   1.9228  ?   ?       ?      ? 
1 1 1   19   12    9 o  115.989   2.0235   0.0000   0.0000  ?   ?   134.636   4.6940  ?   ?   115.989   2.0235      ?      ? 
1 1 1   19   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   12   11 o   44.780   1.4554   20.220   0.9099   24.287   1.8432   16.254   1.7971   49.264   1.8707   40.295   2.2299 8.968811 2.910720 
1 1 1   19   12   12 o  108.700   1.5158  117.534   2.3153  100.181   4.2885  137.896   5.0319  100.035   2.1435  117.365   2.1437 -17.32909 3.031519 
1 1 1   19   12   13 o  151.991   2.3395   0.0000   0.0000  ?   ?   231.361   7.1117  ?   ?   151.991   2.3395      ?      ? 
1 1 1   19   12   14 o   98.170   1.6688   96.219   2.3064  102.589   4.9613   90.685   4.3100  101.189   2.4515   95.151   2.2648 6.038406 3.337542 
1 1 1   19   12   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   12   16 o   31.429   1.6961   9.8839   0.7495   10.251   1.6159   9.5662   1.3978   31.967   2.5274   30.890   2.2625 1.076899 3.392131 
1 1 1   19   12   17 o   62.376   1.2776   39.233   1.1156   42.947   2.1443   35.205   2.3255   65.483   1.6373   59.268   1.9618 6.214783 2.555270 
1 1 1   19   12   18 o  103.503   1.5019  108.277   2.1652   98.482   4.6418  116.840   4.0581   99.047   2.3432  107.959   1.8795 -8.911667 3.003855 
1 1 1   19   12   19 o   75.847   1.2504   57.561   1.3390   54.083   2.5620   61.369   2.8047   73.453   1.7440   78.240   1.7924 -4.786774 2.500840 
1 1 1   19   12   20 o   19.538   3.0280   3.9922   0.8072   4.5896   1.7971   3.5051   1.4653   20.848   4.4419   18.228   4.1165 2.620205 6.056077 
1 1 1   19   12   21 o   61.744   1.4518   38.202   1.2560   39.441   2.7525   37.162   2.3101   62.644   2.1970   60.845   1.8984 1.798149 2.903526 
1 1 1   19   12   22 o   67.481   1.4335   45.249   1.3538   39.263   2.4361   52.737   3.0474   62.525   1.9481   72.437   2.1035 -9.912373 2.867017 
1 1 1   19   12   23 o   34.307   2.0120   11.922   0.9730   12.973   1.9415   10.866   1.9507   35.844   2.7083   32.771   2.9763 3.073093 4.024093 
1 1 1   19   12   24 f   14.401   3.4732   1.9606   0.8674   1.3179   1.8770   2.5129   1.6128   13.268   5.0683   15.533   4.7504 -2.264995 6.946461 
1 1 1   19   12   25 o   26.408   2.3401   7.5310   0.7891   4.6356   1.6159   10.294   1.5421   20.902   4.0083   31.914   2.4161 -11.01194 4.680216 
1 1 1   19   12   26 o   29.710   2.1419   9.1012   0.8803   11.575   1.8063   6.7492   1.7172   33.757   2.6755   25.664   3.3456 8.092777 4.283896 
1 1 1   19   12   27 o   43.162   2.0694   19.112   1.2556   16.607   2.4945   21.651   2.5283   40.247   3.0989   46.078   2.7435 -5.830395 4.138844 
1 1 1   19   12   28 o   64.332   1.5546   42.058   1.4098   45.048   2.7832   38.990   2.8570   66.698   2.0865   61.966   2.3053 4.731850 3.109274 
1 1 1   19   12   29 f   22.973   2.7858   5.4590   0.8500   10.823   2.1473   1.9446   1.4070   32.306   3.3234   13.640   4.4718 18.66574 5.571572 
1 1 1   19   12   30 o   20.831   3.2501   4.7577   1.1169   9.0900   2.2856   0.6175   2.1842   29.296   3.9008   12.367   5.1995 16.92878 6.500122 
1 1 1   19   12   31 o   13.532   3.5272   1.6505   0.9312   2.5743   1.8002   0.6605   1.9292   15.276   5.0583   11.787   4.9172 3.489573 7.054409 
1 1 1   19   12   32 o   22.883   3.1666   5.8871   0.9929   5.0289   2.1043   6.6539   1.8801   20.800   5.0924   24.966   3.7653 -4.165190 6.333223 
1 1 1   19   12   33 o   10.113   3.2697  -1.4907   1.1195   0.3809   2.1012  -3.6250   2.3962   11.550   4.9851   8.6765   4.2322 2.873509 6.539318 
1 1 1   19   12   34 o   34.560   2.4439   12.814   1.1770   14.113   2.6757   11.793   2.1012   35.898   3.7268   33.222   3.1624 2.675686 4.887713 
1 1 1   19   12   35 o   46.754   2.1619   23.370   1.4239   21.166   2.8508   25.568   2.8447   44.397   3.2106   49.112   2.8961 -4.714451 4.323806 
1 1 1   19   12   36 o   11.683   3.7319   0.0129   1.1427  -2.1012   4.1349   0.8202   1.5790   12.494   5.9648   10.873   4.4865 1.621138 7.463720 
1 1 1   19   13    0 o   43.286   1.3105   18.897   0.7917   22.641   1.5974   15.219   1.5698   47.572   1.6790   38.999   2.0126 8.572842 2.620968 
1 1 1   19   13    1 o   68.054   1.2534   46.066   1.1823   48.654   2.7187   44.074   2.0920   69.733   1.9494   66.376   1.5759 3.356880 2.506704 
1 1 1   19   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   13    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   13    4 o  102.847   2.8958   0.0000   0.0000  ?   ?   105.901   5.9566  ?   ?   102.847   2.8958      ?      ? 
1 1 1   19   13    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   13    8 o   50.659   1.3817   25.995   0.9679   19.178   1.8924   33.132   1.9814   43.775   2.1615   57.544   1.7217 -13.76982 2.763345 
1 1 1   19   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   13   10 o   41.694   1.5048   17.361   0.8735   17.772   1.9599   17.031   1.5759   42.133   2.3259   41.254   1.9101 0.8796692 3.009646 
1 1 1   19   13   11 o   51.193   1.4007   26.424   0.9896   24.650   2.2118   27.860   1.7910   49.621   2.2287   52.765   1.6971 -3.144630 2.801330 
1 1 1   19   13   12 o  179.418   2.7840   0.0000   0.0000  ?   ?   322.551   9.9901  ?   ?   179.418   2.7840      ?      ? 
1 1 1   19   13   13 o   10.088   3.3416  -2.6543   1.1771  -3.8492   2.1289  -1.1766   2.6327   8.2384   4.0132   11.938   5.3439 -3.699579 6.683108 
1 1 1   19   13   14 o  120.194   2.6428   0.0000   0.0000  ?   ?   144.823   6.3529  ?   ?   120.194   2.6428      ?      ? 
1 1 1   19   13   15 o  162.615   1.8163  263.975   4.1504  284.808   9.0562  246.350   7.6616  168.487   2.6875  156.743   2.4440 11.74364 3.632614 
1 1 1   19   13   16 o  168.684   1.8216  285.248   4.3375  293.262   9.0593  277.887   8.3220  170.938   2.6499  166.430   2.5002 4.508133 3.643182 
1 1 1   19   13   17 o   89.794   1.3129   80.630   1.6586   83.737   3.5635   77.924   3.1027   91.399   1.9494   88.189   1.7591 3.209572 2.625801 
1 1 1   19   13   18 o   67.176   1.2678   44.884   1.1926   49.653   2.6634   41.017   2.1596   70.374   1.8923   63.979   1.6878 6.394783 2.535635 
1 1 1   19   13   19 o   63.998   1.3644   41.237   1.2280   37.789   2.5190   44.516   2.3962   61.365   2.0525   66.631   1.7981 -5.266010 2.728718 
1 1 1   19   13   20 o   44.680   1.3660   19.995   0.8607   17.784   1.6466   22.416   1.8033   42.095   1.9558   47.265   1.9076 -5.169903 2.732069 
1 1 1   19   13   21 o   82.869   1.3879   68.944   1.6212   68.509   3.0904   69.424   3.4099   82.610   1.8705   83.128   2.0510 -0.5177460 2.775842 
1 1 1   19   13   22 o   33.792   1.8494   11.550   0.8680   11.130   1.9231   11.895   1.5821   33.200   2.8962   34.383   2.3007 -1.183258 3.698787 
1 1 1   19   13   23 o   26.554   2.2044   7.1739   0.8216   8.3005   1.6650   6.0764   1.6220   28.643   2.9065   24.465   3.3150 4.178707 4.408741 
1 1 1   19   13   24 o   92.032   1.4447   85.235   1.8795   89.281   3.8246   81.325   3.6956   94.183   2.0304   89.881   2.0558 4.301865 2.889491 
1 1 1   19   13   25 o   46.983   1.6319   22.394   1.0767   25.495   2.1596   19.311   2.1473   50.272   2.1479   43.693   2.4573 6.578407 3.263710 
1 1 1   19   13   26 o   45.213   1.9155   20.840   1.2196   22.161   2.3808   19.452   2.5006   46.730   2.5474   43.696   2.8614 3.033466 3.831027 
1 1 1   19   13   27 o   47.701   1.5543   23.097   1.0453   22.011   2.1473   24.127   2.0367   46.575   2.3052   48.827   2.0856 -2.252075 3.108688 
1 1 1   19   13   28 f   77.555   1.4042   60.771   1.5351   58.921   2.9092   62.838   3.2502   76.344   1.9053   78.767   2.0632 -2.423180 2.808360 
1 1 1   19   13   29 o   47.426   1.8552   23.096   1.2372   20.137   2.4576   26.097   2.4914   44.292   2.7743   50.560   2.4638 -6.268021 3.710437 
1 1 1   19   13   30 f   11.174   3.6309  -1.0710   1.2337  -0.8202   2.0183  -1.4653   3.1734   10.120   4.5951   12.229   5.6231 -2.108608 7.261815 
1 1 1   19   13   31 o   37.625   2.1517   15.196   1.0900   18.389   2.0306   11.495   2.3531   42.315   2.3994   32.934   3.5725 9.381050 4.303434 
1 1 1   19   13   32 o   30.859   2.5548   10.002   1.0919   8.9457   1.9046   11.422   2.5590   29.147   3.2673   32.571   3.9283 -3.424322 5.109509 
1 1 1   19   13   33 o   16.751   3.4950   3.3160   0.8956   2.7955   1.8647   3.7970   1.7234   15.516   5.1481   17.985   4.7284 -2.468600 6.990039 
1 1 1   19   13   34 o   11.005   3.6095  -0.4420   1.0918  -0.3471   1.5729  -0.6574   3.5697   9.1498   4.1122   12.859   5.9332 -3.709543 7.218989 
1 1 1   19   13   35 o   41.064   1.8467   17.689   1.0700   19.194   2.2579   16.334   2.0337   42.694   2.6443   39.434   2.5786 3.260395 3.693413 
1 1 1   19   13   36 o   14.411   4.3988   1.7720   1.5803   1.4807   4.1564   1.9507   2.5498   14.875   6.6852   13.947   5.7190 0.9281626 8.797643 
1 1 1   19   14    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   14    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   14    3 o   69.677   2.3141   48.786   2.2573   46.504   4.8323   50.786   4.2363   68.134   3.5462   71.220   2.9741 -3.086655 4.628218 
1 1 1   19   14    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   14    6 o   41.862   1.5601   17.516   0.9129   17.799   2.0122   17.280   1.6712   42.169   2.3858   41.555   2.0108 0.6137810 3.120172 
1 1 1   19   14    7 o  114.537   1.6030  129.286   2.5477  150.242   5.9627  113.652   4.4483  122.508   2.4336  106.566   2.0871 15.94222 3.206005 
1 1 1   19   14    8 o  101.496   2.3079  103.118   4.6848  103.118   4.6848  ?   ?   101.496   2.3079  ?   ?       ?      ? 
1 1 1   19   14    9 o   72.869   1.8170   0.0000   0.0000  ?   ?    53.133   2.6481  ?   ?    72.869   1.8170      ?      ? 
1 1 1   19   14   10 o  139.801   2.4995  195.705   6.9888  195.705   6.9888  ?   ?   139.801   2.4995  ?   ?       ?      ? 
1 1 1   19   14   11 o  115.527   2.2988   0.0000   0.0000  ?   ?   133.635   5.3115  ?   ?   115.527   2.2988      ?      ? 
1 1 1   19   14   12 o   88.755   1.2995   78.598   1.6264   85.607   3.4560   72.367   3.0720   92.480   1.8685   85.031   1.8064 7.449158 2.598935 
1 1 1   19   14   13 o   34.074   2.6137   11.461   1.2398   14.497   2.8570   9.1330   2.1903   37.990   3.7602   30.158   3.6314 7.831680 5.227421 
1 1 1   19   14   14 o  143.910   3.0825   0.0000   0.0000  ?   ?   207.891   8.8719  ?   ?   143.910   3.0825      ?      ? 
1 1 1   19   14   15 o  101.803   1.4488  103.007   2.0530  112.076   4.6879   95.942   3.6526  105.740   2.2167   97.867   1.8661 7.872627 2.897609 
1 1 1   19   14   16 o   37.507   1.6865   14.141   0.8711   13.895   1.9968   14.331   1.5452   37.202   2.6837   37.813   2.0433 -0.6108894 3.373030 
1 1 1   19   14   17 f   69.706   1.5078   48.764   1.4710   48.445   3.2010   49.035   2.7218   69.477   2.3037   69.935   1.9460 -0.4578781 3.015558 
1 1 1   19   14   18 o   83.929   1.3589   70.794   1.6046   61.231   3.1519   80.711   3.2686   78.131   2.0170   89.728   1.8214 -11.59634 2.717709 
1 1 1   19   14   19 o   63.537   1.4658   40.653   1.3035   38.839   2.7955   42.237   2.4422   62.184   2.2478   64.889   1.8818 -2.705643 2.931536 
1 1 1   19   14   20 o   73.000   1.3705   54.152   1.3859   46.796   2.9614   60.623   2.6051   68.248   2.1696   77.752   1.6752 -9.504318 2.741078 
1 1 1   19   14   21 o   52.215   1.4036   27.361   1.0310   27.811   2.2026   26.966   1.9384   52.605   2.0936   51.826   1.8701 0.7791595 2.807202 
1 1 1   19   14   22 o   74.003   1.4039   55.094   1.4667   52.245   2.9645   57.883   2.9030   72.094   2.0560   75.911   1.9121 -3.816193 2.807720 
1 1 1   19   14   23 o   33.441   2.1521   11.465   1.0003   9.3358   2.0398   13.514   1.9630   30.309   3.3650   36.572   2.6837 -6.263239 4.304141 
1 1 1   19   14   24 o   23.039   2.9738   5.9384   0.9098   8.7183   1.7603   2.9645   1.8831   29.305   3.0033   16.774   5.1337 12.53078 5.947696 
1 1 1   19   14   25 o   23.323   3.2459   5.8431   1.0321   6.1256   2.0859   5.5665   2.0429   23.914   4.5258   22.731   4.6541 1.183363 6.491757 
1 1 1   19   14   26 o   13.971   3.2664   1.9057   0.7728   1.1182   1.4838   2.7617   1.6128   11.910   4.5189   16.032   4.7178 -4.122062 6.532815 
1 1 1   19   14   27 o   10.916   3.3954  -0.5237   1.0454  -1.6312   2.2364   0.4485   1.9630   10.048   4.6590   11.784   4.9405 -1.735499 6.790836 
1 1 1   19   14   28 o   36.560   1.9372   13.471   0.9878   10.998   1.7541   16.659   2.2610   32.797   2.6742   40.322   2.8036 -7.524960 3.874482 
1 1 1   19   14   29 o   55.874   1.5658   31.728   1.2288   37.663   2.5866   26.358   2.3409   60.884   2.1242   50.864   2.3011 10.02027 3.131693 
1 1 1   19   14   30 o   17.290   3.6535   3.3983   0.9580   3.1949   1.8063   3.6280   2.0398   16.798   5.0055   17.782   5.3234 -0.9833660 7.307060 
1 1 1   19   14   31 o   26.435   2.8205   7.5806   0.9612   7.6984   2.3992   7.5018   1.6036   26.051   4.7835   26.818   2.9898 -0.7664814 5.641018 
1 1 1   19   14   32 o   10.320   3.4879  -1.8943   1.1974  -2.0091   1.8401  -1.6804   3.4283   8.3451   3.9829   12.295   5.7269 -3.950111 6.975734 
1 1 1   19   14   33 o   12.258   3.4668   1.0850   0.9415   0.1966   2.0490   1.8401   1.7418   11.166   4.8719   13.351   4.9336 -2.184333 6.933674 
1 1 1   19   14   34 o   41.713   2.3332   18.814   1.3678   16.715   2.7525   20.887   2.7187   39.193   3.5115   44.233   3.0732 -5.040142 4.666339 
1 1 1   19   14   35 o   11.354   3.7481  -0.8785   1.3762  -0.7649   2.2241  -1.0629   3.6096   10.247   4.7101   12.461   5.8316 -2.213488 7.496159 
1 1 1   19   14   36 o   13.241   4.0061   1.3217   1.3449   0.7619   2.9184   1.8002   2.4945   12.867   5.7012   13.614   5.6297 -0.7462044 8.012286 
1 1 1   19   15    0 o   95.093   2.4003   0.0000   0.0000  ?   ?    90.501   4.5650  ?   ?    95.093   2.4003      ?      ? 
1 1 1   19   15    1 o  111.165   1.8725  123.507   2.9355  128.084   6.1993  119.390   5.5757  113.114   2.7403  109.216   2.5526 3.898666 3.744978 
1 1 1   19   15    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   15    4 o   35.542   3.0715   12.121   1.2615   14.236   4.1503   11.197   1.8125   37.640   5.5131   33.443   2.7098 4.197090 6.143020 
1 1 1   19   15    5 o   53.299   1.2885   28.475   0.9667   29.439   1.8555   27.427   2.0183   54.244   1.7103   52.354   1.9275 1.890118 2.576936 
1 1 1   19   15    6 o   82.070   1.8416   67.397   3.0228   67.397   3.0228  ?   ?    82.070   1.8416  ?   ?       ?      ? 
1 1 1   19   15    7 o  194.587   3.2332   0.0000   0.0000  ?   ?   379.386   12.583  ?   ?   194.587   3.2332      ?      ? 
1 1 1   19   15    8 o  131.350   2.3002   0.0000   0.0000  ?   ?   172.705   6.0426  ?   ?   131.350   2.3002      ?      ? 
1 1 1   19   15    9 o  203.221   3.0656   0.0000   0.0000  ?   ?   413.792   12.460  ?   ?   203.221   3.0656      ?      ? 
1 1 1   19   15   10 o   44.260   1.5991   19.646   0.9761   19.351   2.2303   19.876   1.7357   43.956   2.5369   44.563   1.9475 -0.6062965 3.198203 
1 1 1   19   15   11 o   73.938   1.9112   0.0000   0.0000  ?   ?    54.722   2.8262  ?   ?    73.938   1.9112      ?      ? 
1 1 1   19   15   12 o   52.744   1.7059   27.429   1.2539   21.882   2.2272   34.575   2.8692   46.739   2.3826   58.749   2.4420 -12.01019 3.411735 
1 1 1   19   15   13 o   35.049   2.5550   0.0000   0.0000  ?   ?    12.313   1.7910  ?   ?    35.049   2.5550      ?      ? 
1 1 1   19   15   14 o  156.881   1.8378  245.945   4.0626  226.999   7.6216  267.571   8.6999  150.448   2.5330  163.315   2.6635 -12.86755 3.675650 
1 1 1   19   15   15 o   76.524   1.2720   58.538   1.3741   54.599   2.6266   62.859   2.8815   73.831   1.7788   79.217   1.8188 -5.385628 2.544000 
1 1 1   19   15   16 o   88.913   1.3304   78.887   1.6661   86.575   3.5819   72.201   3.1150   92.941   1.9270   84.885   1.8348 8.056465 2.660824 
1 1 1   19   15   17 o   69.202   1.3165   47.574   1.2779   55.563   2.8324   41.005   2.3286   74.445   1.9023   63.960   1.8203 10.48509 2.632974 
1 1 1   19   15   18 o   34.600   1.6757   11.973   0.8150   14.128   1.7480   10.092   1.5268   37.506   2.3303   31.694   2.4087 5.812321 3.351385 
1 1 1   19   15   19 o   97.866   1.4392   96.077   1.9907   92.581   3.8769   99.766   4.0919   96.040   2.0184   99.691   2.0523 -3.651039 2.878477 
1 1 1   19   15   20 o   40.200   1.7278   16.149   0.9557   17.108   2.2487   15.440   1.6620   41.200   2.7290   39.201   2.1198 1.999413 3.455570 
1 1 1   19   15   21 o   57.174   1.4485   32.609   1.1633   36.962   2.5559   28.972   2.1350   60.643   2.1073   53.704   1.9878 6.938366 2.896911 
1 1 1   19   15   22 o   44.336   1.7138   19.412   1.0551   15.753   1.8401   24.330   2.4730   39.550   2.3263   49.122   2.5172 -9.571651 3.427545 
1 1 1   19   15   23 o   29.387   2.1762   8.7802   0.9008   7.9442   1.8094   9.6092   1.7940   27.968   3.2347   30.805   2.9120 -2.836470 4.352359 
1 1 1   19   15   24 o   39.785   1.6950   16.040   0.9433   19.513   1.9599   12.816   1.8186   43.978   2.2283   35.591   2.5549 8.386314 3.390094 
1 1 1   19   15   25 o   41.476   1.6271   17.380   0.9512   17.741   2.0091   17.056   1.8063   41.864   2.3996   41.088   2.1982 0.7761536 3.254191 
1 1 1   19   15   26 o   60.953   1.6749   37.744   1.4392   41.386   2.8907   34.133   2.8662   63.924   2.2611   57.982   2.4716 5.942379 3.349818 
1 1 1   19   15   27 o   20.589   3.3492   4.6733   0.9560   4.4790   1.9354   4.8630   1.8893   20.123   4.8572   21.055   4.6128 -0.9325123 6.698478 
1 1 1   19   15   28 o   57.935   1.4830   34.066   1.2124   30.950   2.3869   37.282   2.4637   55.215   2.1615   60.654   2.0310 -5.438137 2.965962 
1 1 1   19   15   29 o   53.270   1.7892   29.030   1.3462   28.382   2.6020   29.725   2.7894   52.684   2.4694   53.856   2.5896 -1.172337 3.578318 
1 1 1   19   15   30 o   14.416   3.5557   2.0739   0.9212   3.1304   1.9108   1.0906   1.7787   16.616   5.1888   12.216   4.8629 4.400549 7.111320 
1 1 1   19   15   31 o   21.800   3.5282   5.5470   1.1330   3.1334   2.3163   7.8582   2.2180   16.634   5.7341   26.966   4.1126 -10.33151 7.056482 
1 1 1   19   15   32 o   52.766   1.7879   28.820   1.3324   28.278   2.5743   29.402   2.7617   52.300   2.4611   53.233   2.5940 -0.9331169 3.575769 
1 1 1   19   15   33 o   15.440   3.8071   2.7003   1.0535   3.6342   2.0767   1.7388   2.1381   17.287   5.4116   13.592   5.3564 3.694784 7.614236 
1 1 1   19   15   34 f   54.084   1.9452   30.779   1.4861   31.144   2.9092   30.397   3.0382   54.490   2.6695   53.678   2.8300 0.8118744 3.890392 
1 1 1   19   15   35 o   9.6685   3.3402  -1.5279   1.0067  -1.3701   1.3824  -1.9507   3.7048   7.3281   3.4810   12.009   5.7018 -4.680842 6.680381 
1 1 1   19   15   36 o   14.866   4.2508   2.4941   1.2740   2.4453   4.1103   2.5160   1.8463   15.396   6.8007   14.336   5.1018 1.059485 8.501619 
1 1 1   19   16    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   16    3 o   92.238   1.8967   0.0000   0.0000  ?   ?    85.128   3.4990  ?   ?    92.238   1.8967      ?      ? 
1 1 1   19   16    4 o  183.087   2.0035  335.634   5.1735  336.663   10.816  334.691   9.9164  183.346   2.9498  182.829   2.7119 0.5165100 4.006950 
1 1 1   19   16    5 o   89.486   1.8967   0.0000   0.0000  ?   ?    80.130   3.3946  ?   ?    89.486   1.8967      ?      ? 
1 1 1   19   16    6 o  140.925   2.2703   0.0000   0.0000  ?   ?   198.792   6.3990  ?   ?   140.925   2.2703      ?      ? 
1 1 1   19   16    7 o  226.201   3.2750   0.0000   0.0000  ?   ?   512.735   14.816  ?   ?   226.201   3.2750      ?      ? 
1 1 1   19   16    8 o   90.998   2.0374   0.0000   0.0000  ?   ?    82.876   3.7079  ?   ?    90.998   2.0374      ?      ? 
1 1 1   19   16    9 o   63.635   1.2837   40.282   1.1488   45.039   2.5037   36.250   2.1228   67.084   1.8661   60.187   1.7635 6.897919 2.567498 
1 1 1   19   16   10 o   89.420   2.1936   0.0000   0.0000  ?   ?    80.056   3.9229  ?   ?    89.420   2.1936      ?      ? 
1 1 1   19   16   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   16   12 o   72.324   2.0749   0.0000   0.0000  ?   ?    52.381   3.0013  ?   ?    72.324   2.0749      ?      ? 
1 1 1   19   16   13 o  210.632   4.2944   0.0000   0.0000  ?   ?   447.031   18.091  ?   ?   210.632   4.2944      ?      ? 
1 1 1   19   16   14 o   65.843   1.3433   43.442   1.2503   44.639   2.4914   42.237   2.5098   66.756   1.8660   64.931   1.9327 1.825111 2.686525 
1 1 1   19   16   15 o   51.554   1.3984   26.243   1.0041   33.675   2.2856   20.420   1.7910   57.969   1.9714   45.139   1.9838 12.82930 2.796770 
1 1 1   19   16   16 o   60.393   1.3682   36.612   1.1662   34.950   2.3747   38.216   2.2917   59.038   2.0111   61.747   1.8557 -2.708992 2.736476 
1 1 1   19   16   17 o   57.076   1.4539   32.838   1.1651   28.379   2.3347   37.279   2.3255   53.178   2.1952   60.975   1.9069 -7.796928 2.907811 
1 1 1   19   16   18 o   70.479   1.3658   49.838   1.3603   50.070   2.6634   49.594   2.7802   70.653   1.8849   70.305   1.9772 0.3474731 2.731671 
1 1 1   19   16   19 o   62.320   1.4019   38.917   1.2251   39.875   2.6696   38.105   2.2641   63.010   2.1184   61.629   1.8368 1.381016 2.803825 
1 1 1   19   16   20 o   53.517   1.3457   28.593   1.0132   25.135   1.8831   32.622   2.1934   50.036   1.8818   56.998   1.9241 -6.961494 2.691346 
1 1 1   19   16   21 o   71.841   1.2744   51.672   1.2915   57.090   2.7218   46.780   2.4576   75.414   1.8046   68.267   1.8000 7.147499 2.548801 
1 1 1   19   16   22 o   46.682   1.5980   21.977   1.0523   22.850   2.0552   21.062   2.1565   47.648   2.1566   45.717   2.3586 1.930843 3.195936 
1 1 1   19   16   23 o   49.454   1.5004   24.444   1.0319   22.923   1.8340   26.401   2.3593   47.740   1.9208   51.169   2.3054 -3.428478 3.000727 
1 1 1   19   16   24 o   38.115   1.5649   14.590   0.8380   15.772   1.8309   13.594   1.5452   39.514   2.3168   36.716   2.1043 2.797516 3.129761 
1 1 1   19   16   25 o   38.486   1.9850   14.836   1.0641   18.874   2.4361   11.704   1.8893   43.056   2.8290   33.915   2.7853 9.141308 3.970006 
1 1 1   19   16   26 o   28.751   2.3155   8.5222   0.9347   9.9748   1.9231   7.1485   1.8186   31.186   3.0833   26.316   3.4553 4.869198 4.630946 
1 1 1   19   16   27 o   28.745   2.1195   8.4776   0.8506   8.5094   1.8739   8.4511   1.5575   28.726   3.2617   28.763   2.7075 -0.3701401E-01 4.239006 
1 1 1   19   16   28 o   15.163   3.5645   2.3234   0.9351   3.4806   1.9046   1.2073   1.8371   17.645   5.1061   12.682   4.9750 4.962741 7.128987 
1 1 1   19   16   29 o   16.084   3.7347   2.7952   0.9657   3.5051   2.2272   2.2518   1.7050   17.591   5.6178   14.578   4.9226 3.012749 7.469397 
1 1 1   19   16   30 o   41.486   2.0707   17.783   1.2046   16.690   2.2057   19.099   2.6542   40.182   2.7447   42.790   3.1014 -2.608654 4.141493 
1 1 1   19   16   31 o   67.320   1.6058   46.417   1.5224   46.639   3.2164   46.218   2.8907   67.389   2.3864   67.252   2.1492 0.1375427 3.211554 
1 1 1   19   16   32 o   10.968   3.6383  -2.0067   1.3987  -0.3871   2.1842  -4.8906   3.8891   10.801   4.8504   11.135   5.4243 -0.3343105 7.276631 
1 1 1   19   16   33 o   14.979   3.7886   2.5392   1.0107   3.2287   2.2333   1.9692   1.8463   16.326   5.6303   13.631   5.0710 2.694748 7.577252 
1 1 1   19   16   34 o   40.365   2.3516   17.507   1.3364   15.130   2.5528   20.119   2.8047   37.419   3.4111   43.310   3.2380 -5.890594 4.703195 
1 1 1   19   16   35 o   12.479   3.9332   0.4410   1.3265   0.8755   2.0552  -0.3502   3.7417   11.833   5.0126   13.124   6.0626 -1.290775 7.866467 
1 1 1   19   17    0 o  122.152   1.4949  149.181   2.5769  152.881   5.3944  145.797   4.9336  123.598   2.1823  120.706   2.0437 2.891815 2.989779 
1 1 1   19   17    1 o  231.428   2.2622  536.157   7.3971  550.355   15.271  522.820   14.346  234.390   3.2576  228.465   3.1397 5.924179 4.524329 
1 1 1   19   17    2 o  161.846   1.8243  262.349   4.1733  253.471   8.3773  271.162   8.3159  159.113   2.6325  164.580   2.5264 -5.466934 3.648682 
1 1 1   19   17    3 o  139.946   1.5981  195.534   3.1536  207.609   6.6939  184.778   5.9627  144.017   2.3240  135.874   2.1942 8.142365 3.196170 
1 1 1   19   17    4 o   70.670   1.2125   49.474   1.1904   54.556   2.7464   45.585   2.1012   73.838   1.8597   67.502   1.5564 6.336365 2.425086 
1 1 1   19   17    5 o   73.140   1.3068   53.331   1.3456   57.284   2.8969   49.902   2.5129   75.660   1.9144   70.620   1.7792 5.039787 2.613516 
1 1 1   19   17    6 o  184.541   2.6452   0.0000   0.0000  ?   ?   341.016   9.7628  ?   ?   184.541   2.6452      ?      ? 
1 1 1   19   17    7 o  151.188   2.3276   0.0000   0.0000  ?   ?   228.830   7.0379  ?   ?   151.188   2.3276      ?      ? 
1 1 1   19   17    8 o  248.573   3.5463   0.0000   0.0000  ?   ?   619.619   17.630  ?   ?   248.573   3.5463      ?      ? 
1 1 1   19   17    9 f   39.137   1.5375   15.248   0.8413   19.111   1.8340   11.975   1.5544   43.692   2.0988   34.583   2.2474 9.109402 3.075000 
1 1 1   19   17   10 o  108.629   2.1620  118.155   4.6971  118.155   4.6971  ?   ?   108.629   2.1620  ?   ?       ?      ? 
1 1 1   19   17   11 o  130.848   2.2996   0.0000   0.0000  ?   ?   171.491   6.0180  ?   ?   130.848   2.2996      ?      ? 
1 1 1   19   17   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   17   13 o   48.671   1.3195   23.727   0.9076   25.058   1.8401   22.432   1.7910   50.019   1.8394   47.323   1.8923 2.696156 2.638986 
1 1 1   19   17   14 o  156.569   2.5497   0.0000   0.0000  ?   ?   245.966   7.9841  ?   ?   156.569   2.5497      ?      ? 
1 1 1   19   17   15 o  149.650   1.7603  225.010   3.7010  221.528   7.8827  228.093   6.9765  148.519   2.6538  150.781   2.3135 -2.262161 3.520608 
1 1 1   19   17   16 o   32.576   1.6729   10.733   0.7610   8.6600   1.5053   12.853   1.5391   29.359   2.5636   35.793   2.1500 -6.433355 3.345784 
1 1 1   19   17   17 o   79.018   1.3360   62.442   1.4892   67.578   3.1519   57.843   2.8232   82.086   1.9199   75.951   1.8586 6.135460 2.672093 
1 1 1   19   17   18 o   72.688   1.3395   53.112   1.3731   49.103   2.7679   57.059   2.7249   69.950   1.9785   75.427   1.8063 -5.476677 2.679002 
1 1 1   19   17   19 f   15.105   2.9282   2.3157   0.6197   2.9983   1.5575   1.8647   1.0291   16.849   4.5253   13.362   3.7173 3.486103 5.856324 
1 1 1   19   17   20 o   88.026   1.5015   77.608   1.8577   82.210   4.0335   73.679   3.4437   90.413   2.2306   85.639   2.0106 4.774193 3.003021 
1 1 1   19   17   21 o   37.519   1.6600   13.835   0.8612   17.523   2.0582   11.182   1.4807   41.701   2.4679   33.336   2.2208 8.364380 3.320014 
1 1 1   19   17   22 o   31.110   2.1233   10.077   0.8967   12.356   1.7019   7.5387   1.8954   35.001   2.4312   27.219   3.4818 7.782175 4.246603 
1 1 1   19   17   23 o   56.993   1.5359   32.734   1.2376   33.396   2.5221   32.096   2.4299   57.555   2.1910   56.432   2.1530 1.123009 3.071817 
1 1 1   19   17   24 o   14.479   3.0121   1.9182   0.7972  -0.3103   1.7848   3.7171   1.4408   10.310   4.5222   18.649   3.9801 -8.338679 6.024248 
1 1 1   19   17   25 o   18.634   3.4596   3.6421   0.9979   6.1594   2.1719   1.5022   1.8463   23.838   4.7235   13.430   5.0560 10.40858 6.919140 
1 1 1   19   17   26 o   32.665   1.9730   10.913   0.8940   10.804   2.0060   11.001   1.6128   32.438   3.0921   32.892   2.4517 -0.4535179 3.946085 
1 1 1   19   17   27 o   19.818   3.3190   4.3412   0.9148   4.2301   1.7449   4.4636   1.9231   19.598   4.5376   20.039   4.8448 -0.4410458 6.637926 
1 1 1   19   17   28 o   17.603   2.9896   3.4304   0.7550   2.4515   1.7357   4.1841   1.3363   15.136   4.9668   20.071   3.3290 -4.934320 5.979265 
1 1 1   19   17   29 o   47.271   1.7919   22.939   1.1972   24.075   2.4177   21.823   2.3716   48.450   2.4950   46.092   2.5726 2.357754 3.583776 
1 1 1   19   17   30 o   16.155   3.5358   2.9537   0.8819   3.2532   1.9507   2.7064   1.6097   16.816   5.2411   15.494   4.7473 1.321652 7.071504 
1 1 1   19   17   31 o   22.660   3.5048   5.9035   1.0935   4.5773   2.0429   7.4312   2.3531   19.773   5.1248   25.548   4.7824 -5.774834 7.009651 
1 1 1   19   17   32 o   49.313   1.9844   25.348   1.3783   22.619   2.5805   28.477   2.9583   46.502   2.7746   52.125   2.8377 -5.622871 3.968761 
1 1 1   19   17   33 o   16.432   3.6816   3.2084   1.0560   4.7278   1.9814   1.4746   2.2610   19.693   5.0159   13.171   5.3905 6.521838 7.363174 
1 1 1   19   17   34 o   14.806   4.2684   2.1060   1.3813   2.5928   2.1320   1.2104   3.9229   14.887   5.4638   14.725   6.5593 0.1611185 8.536784 
1 1 1   19   17   35 o   11.984   3.7857  -0.1301   1.3204   1.2073   2.0183  -2.6604   3.8185   12.248   5.0644   11.721   5.6282 0.5275993 7.571302 
1 1 1   19   18    0 o  197.968   1.9129  392.483   5.3545  384.172   10.730  400.760   10.687  195.872   2.7392  200.063   2.6710 -4.190796 3.825878 
1 1 1   19   18    1 o  138.895   1.5644  193.089   3.0728  195.066   6.1594  191.121   6.1317  139.605   2.2060  138.185   2.2187 1.419388 3.128718 
1 1 1   19   18    2 o  186.693   1.9331  348.901   5.1022  339.311   10.012  358.868   10.405  184.079   2.7194  189.306   2.7482 -5.227676 3.866191 
1 1 1   19   18    3 o  120.697   1.4096  145.862   2.4038  137.601   4.7831  154.208   4.8323  117.258   2.0396  124.136   1.9463 -6.878784 2.819239 
1 1 1   19   18    4 o  139.574   1.5712  193.819   3.0698  209.283   6.8352  181.211   5.5726  144.589   2.3637  134.559   2.0707 10.02940 3.142397 
1 1 1   19   18    5 o   73.144   1.2517   53.344   1.2842   56.073   2.8140   51.054   2.3624   74.856   1.8796   71.433   1.6536 3.423470 2.503413 
1 1 1   19   18    6 o   76.315   1.2272   58.388   1.3199   55.489   2.7156   61.130   2.5682   74.466   1.8234   78.164   1.6428 -3.697990 2.454333 
1 1 1   19   18    7 o   14.417   2.8083   2.1076   0.5978   2.8570   1.3056   1.4746   1.1028   16.542   3.9872   12.293   3.9559 4.248967 5.616689 
1 1 1   19   18    8 o  168.316   1.7724  283.423   4.2146  300.469   8.7245  267.494   8.1531  173.205   2.5185  163.427   2.4944 9.777847 3.544733 
1 1 1   19   18    9 o  155.885   2.3628   0.0000   0.0000  ?   ?   243.373   7.3667  ?   ?   155.885   2.3628      ?      ? 
1 1 1   19   18   10 o  157.145   3.4885   0.0000   0.0000  ?   ?   247.852   10.964  ?   ?   157.145   3.4885      ?      ? 
1 1 1   19   18   11 o   64.367   2.1548   0.0000   0.0000  ?   ?    41.500   2.7740  ?   ?    64.367   2.1548      ?      ? 
1 1 1   19   18   12 o   9.5279   2.9305  -0.3161   0.7452   0.1106   1.4039  -0.7987   1.5882   9.8971   4.1652   9.1587   4.1233 0.7384310 5.860951 
1 1 1   19   18   13 o  140.763   1.7347  198.842   3.4377  196.801   7.2468  200.684   6.5403  140.051   2.5872  141.474   2.3115 -1.422592 3.469377 
1 1 1   19   18   14 o   34.427   1.5304   11.892   0.7432   10.691   1.4592   13.139   1.5145   32.651   2.2346   36.203   2.0917 -3.552563 3.060782 
1 1 1   19   18   15 o   54.959   1.3811   30.262   1.0710   27.196   2.0736   33.537   2.2149   52.080   1.9908   57.839   1.9147 -5.759037 2.762154 
1 1 1   19   18   16 o   81.874   1.3235   67.444   1.5245   59.640   3.0536   75.224   3.0443   77.115   1.9799   86.633   1.7570 -9.517860 2.647097 
1 1 1   19   18   17 o   53.257   1.4395   28.687   1.0721   24.874   2.2057   32.293   2.0859   49.769   2.2159   56.745   1.8380 -6.975491 2.878954 
1 1 1   19   18   18 o   33.310   1.7539   11.054   0.8159   13.990   1.8125   8.6507   1.4838   37.298   2.4297   29.323   2.5301 7.975386 3.507837 
1 1 1   19   18   19 o   55.054   1.5033   30.461   1.1704   30.530   2.3316   30.391   2.3501   55.118   2.1152   54.990   2.1368 0.1277122 3.006644 
1 1 1   19   18   20 o   56.653   1.4319   32.358   1.1356   30.812   2.4299   33.715   2.1320   55.355   2.1949   57.952   1.8394 -2.596687 2.863735 
1 1 1   19   18   21 o   40.013   1.6445   15.785   0.9123   20.653   2.1381   12.162   1.5913   45.275   2.3613   34.751   2.2896 10.52397 3.289028 
1 1 1   19   18   22 f   51.107   1.6551   26.190   1.1781   27.783   2.6665   24.929   2.1105   52.453   2.5418   49.760   2.1207 2.693539 3.310258 
1 1 1   19   18   23 o   80.287   1.4464   64.547   1.6323   72.078   3.5697   58.202   3.0075   84.555   2.1108   76.019   1.9781 8.536377 2.892857 
1 1 1   19   18   24 o   51.811   1.7510   27.224   1.2810   29.086   2.5713   25.375   2.5528   53.599   2.3986   50.023   2.5517 3.576328 3.502025 
1 1 1   19   18   25 o   11.234   3.6161  -1.0923   1.1994  -1.3302   2.0244  -0.7465   2.9430   9.7658   4.4909   12.702   5.6690 -2.936617 7.232264 
1 1 1   19   18   26 o   51.006   1.7443   26.404   1.2478   27.276   2.7218   25.667   2.3040   51.722   2.6312   50.290   2.2907 1.432289 3.488605 
1 1 1   19   18   27 o   22.676   3.1691   5.9153   0.9557   7.7107   1.7050   3.6250   2.1750   27.342   3.1178   18.009   5.5183 9.333227 6.338181 
1 1 1   19   18   28 o   67.865   1.5815   46.826   1.5154   49.250   3.1703   44.605   2.9030   69.522   2.2801   66.209   2.1923 3.312920 3.163090 
1 1 1   19   18   29 o   37.228   1.9210   14.357   1.0045   16.088   1.9968   12.604   2.0214   39.574   2.5229   34.881   2.8975 4.693062 3.841943 
1 1 1   19   18   30 o   21.377   3.4651   5.2567   1.0252   4.9582   1.9937   5.5726   2.1105   20.749   4.8806   22.004   4.9201 -1.255066 6.930234 
1 1 1   19   18   31 o   64.974   1.7136   43.521   1.5723   40.062   3.0566   47.186   3.2379   62.292   2.4535   67.656   2.3929 -5.363884 3.427153 
1 1 1   19   18   32 o   13.244   3.6715   0.7919   1.1388  -1.6558   2.1627   3.5144   2.4054   9.4619   4.4435   17.026   5.8459 -7.563800 7.342937 
1 1 1   19   18   33 o   16.245   3.9806   3.2330   1.1115   3.0996   2.5068   3.3393   1.9968   16.012   5.9183   16.479   5.3250 -0.4670219 7.961258 
1 1 1   19   18   34 o   10.090   3.5104  -3.5955   1.4264  -5.0473   2.2825  -1.1766   3.8031   7.5230   3.7508   12.658   5.9349 -5.134604 7.020782 
1 1 1   19   18   35 o   18.939   3.8950   3.6447   1.6644  -3.9782   3.9813   9.1208   2.8600   11.218   5.4689   26.660   5.5475 -15.44174 7.789972 
1 1 1   19   19    0 o   94.432   1.2775   89.158   1.7000   90.676   3.5942   87.795   3.2256   95.192   1.8879   93.673   1.7217 1.519455 2.555091 
1 1 1   19   19    1 o  253.264   2.5320  642.314   9.0510  661.336   18.936  624.896   17.338  256.834   3.6864  249.694   3.4719 7.139862 5.063957 
1 1 1   19   19    2 o  156.155   1.6652  244.135   3.6754  242.387   7.4742  245.827   7.2315  155.602   2.4017  156.709   2.3073 -1.107132 3.330434 
1 1 1   19   19    3 o  126.346   1.5308  159.362   2.7186  166.263   5.8798  153.428   5.0565  128.877   2.2812  123.816   2.0420 5.061813 3.061579 
1 1 1   19   19    4 o  165.707   1.7784  274.826   4.1584  277.847   8.6784  272.047   7.9841  166.574   2.6050  164.841   2.4218 1.732483 3.556798 
1 1 1   19   19    5 o  128.655   1.5293  165.682   2.7824  164.075   5.5450  167.301   5.5849  128.028   2.1655  129.281   2.1600 -1.252686 3.058594 
1 1 1   19   19    6 o  130.858   1.5448  171.401   2.8580  164.862   5.6402  178.117   5.7938  128.328   2.1976  133.389   2.1718 -5.061066 3.089641 
1 1 1   19   19    7 o   55.758   1.1937   31.123   0.9359   30.914   1.9907   31.310   1.7664   55.578   1.7909   55.938   1.5789 -0.3600731 2.387498 
1 1 1   19   19    8 o  155.880   1.7159  242.515   3.7634  258.290   8.1254  228.904   7.0103  160.574   2.5301  151.185   2.3185 9.389206 3.431725 
1 1 1   19   19    9 f   28.381   2.5032   7.8450   0.9635   11.981   2.3409   4.9521   1.6374   34.554   3.3872   22.208   3.6864 12.34592 5.006306 
1 1 1   19   19   10 o  201.366   4.0199   0.0000   0.0000  ?   ?   407.740   16.189  ?   ?   201.366   4.0199      ?      ? 
1 1 1   19   19   11 o  164.056   2.6169  266.283   5.9359  308.263   14.061  235.613   10.273  174.978   4.0178  153.133   3.3542 21.84491 5.233860 
1 1 1   19   19   12 o   96.346   1.9179   0.0000   0.0000  ?   ?    92.992   3.6956  ?   ?    96.346   1.9179      ?      ? 
1 1 1   19   19   13 o   52.312   1.2977   27.276   0.9557   24.290   1.7818   30.729   2.0613   49.242   1.8092   55.382   1.8610 -6.140511 2.595461 
1 1 1   19   19   14 o   71.263   1.3655   50.596   1.3685   58.217   2.9706   44.086   2.5375   76.207   1.9490   66.320   1.9131 9.887848 2.731038 
1 1 1   19   19   15 o  104.137   1.4164  108.773   2.0850  103.840   4.1349  113.790   4.2056  101.751   2.0319  106.523   1.9740 -4.772369 2.832888 
1 1 1   19   19   16 o   52.685   1.3176   28.343   0.9558   22.923   2.0183   33.218   1.8155   47.793   2.1115   57.577   1.5766 -9.784523 2.635202 
1 1 1   19   19   17 o   41.433   1.3414   17.228   0.7694   17.185   1.7449   17.262   1.3763   41.371   2.1088   41.495   1.6583 -0.1241684 2.682762 
1 1 1   19   19   18 o   98.600   1.4445   97.665   2.0116   96.620   4.1288   98.657   3.9229   98.073   2.1050   99.127   1.9787 -1.054428 2.888989 
1 1 1   19   19   19 o   19.936   3.3854   4.2582   0.9536   3.2655   1.9384   5.2193   1.8770   17.632   5.1670   22.241   4.3755 -4.609753 6.770748 
1 1 1   19   19   20 o   29.867   1.8503   8.9884   0.7789   9.1484   1.6435   8.8443   1.4807   30.108   2.7293   29.625   2.4990 0.4828796 3.700607 
1 1 1   19   19   21 o   34.664   1.8294   12.107   0.8602   12.276   2.0705   11.987   1.4715   34.818   2.9734   34.510   2.1319 0.3072701 3.658723 
1 1 1   19   19   22 o   76.283   1.3676   58.283   1.4687   66.758   3.1488   50.875   2.7525   81.457   1.9328   71.109   1.9354 10.34734 2.735244 
1 1 1   19   19   23 f   61.961   1.4015   38.678   1.2278   38.993   2.4914   38.372   2.4207   62.204   2.0026   61.717   1.9612 0.4872665 2.802937 
1 1 1   19   19   24 o   40.721   1.9355   16.820   1.1104   19.175   2.3470   14.706   2.1074   43.427   2.7022   38.014   2.7719 5.413094 3.871073 
1 1 1   19   19   25 o   22.630   3.1544   5.2395   0.9670   8.3036   2.4361   3.2225   1.6036   28.103   4.3343   17.158   4.5842 10.94445 6.308783 
1 1 1   19   19   26 o   36.431   2.0012   13.540   1.0263   12.752   1.9169   14.448   2.2088   35.328   2.7131   37.533   2.9424 -2.205368 4.002305 
1 1 1   19   19   27 o   60.751   1.6523   37.715   1.4099   35.297   2.9430   39.939   2.7064   58.795   2.5027   62.708   2.1580 -3.912872 3.304629 
1 1 1   19   19   28 o   30.213   2.4345   9.4893   1.0174   9.0624   1.7940   10.049   2.3501   29.582   3.0324   30.844   3.8096 -1.262701 4.869095 
1 1 1   19   19   29 o   52.489   1.6902   28.450   1.2173   26.708   2.7648   29.820   2.1750   50.852   2.7185   54.125   2.0092 -3.272362 3.380376 
1 1 1   19   19   30 o   12.548   3.6945   0.8524   1.0706   1.2564   2.4054   0.5284   1.9292   13.545   5.5545   11.551   4.8730 1.994323 7.389077 
1 1 1   19   19   31 o   12.963   3.7268   1.0593   1.1061  -0.1290   2.1197   2.3562   2.3132   10.968   4.8593   14.958   5.6519 -3.990120 7.453693 
1 1 1   19   19   32 o   13.157   3.4726   1.7252   0.8789   2.3685   1.8248   1.1274   1.6957   14.474   5.0798   11.840   4.7362 2.634357 6.945243 
1 1 1   19   19   33 o   23.632   3.4274   6.6938   1.0937   7.5356   1.9476   5.6156   2.4945   26.247   3.7102   21.016   5.7640 5.231401 6.854880 
1 1 1   19   19   34 o   20.824   3.5916   5.3263   1.0654   3.5359   1.9384   7.5110   2.3654   16.775   5.2237   24.872   4.9305 -8.096537 7.183161 
1 1 1   19   19   35 o   16.577   4.2665   3.5239   1.2506   5.7969   3.1580   2.0337   2.0705   19.654   6.6996   13.501   5.2846 6.153323 8.532979 
1 1 1   19   20    0 o  196.766   1.9828  387.638   5.5124  362.290   10.792  414.105   11.268  190.189   2.8372  203.343   2.7707 -13.15369 3.965637 
1 1 1   19   20    1 o   75.024   1.2112   55.793   1.2717   63.007   2.8570   50.006   2.2917   79.351   1.8002   70.697   1.6208 8.654755 2.422340 
1 1 1   19   20    2 o  115.673   1.4027  133.589   2.2853  139.994   4.8845  127.958   4.2947  118.268   2.0650  113.077   1.8990 5.190788 2.805426 
1 1 1   19   20    3 o  277.552   2.6374  770.645   10.286  802.255   22.275  743.525   19.111  282.780   3.9386  272.324   3.5088 10.45612 5.274886 
1 1 1   19   20    4 o  105.911   1.4079  112.293   2.1079  110.788   4.2670  113.762   4.1656  105.208   2.0279  106.614   1.9536 -1.406097 2.815824 
1 1 1   19   20    5 o   78.102   1.2099   60.980   1.3340   66.801   2.7617   55.542   2.5805   81.704   1.6901   74.500   1.7319 7.204132 2.419863 
1 1 1   19   20    6 o   86.829   1.2729   73.588   1.5122   88.719   3.7294   63.268   2.5436   94.144   1.9807   79.515   1.5995 14.62867 2.545863 
1 1 1   19   20    7 o   38.614   1.5059   15.022   0.8085   14.002   1.7633   15.885   1.4930   37.391   2.3580   39.837   1.8739 -2.446289 3.011882 
1 1 1   19   20    8 o   78.326   1.4166   61.417   1.5685   61.799   3.1979   61.050   3.0781   78.564   2.0353   78.089   1.9709 0.4748840 2.833163 
1 1 1   19   20    9 o  178.200   1.9755  318.385   4.9779  310.748   9.8765  326.145   10.036  176.044   2.8051  180.356   2.7823 -4.312469 3.950960 
1 1 1   19   20   10 o   40.877   1.7360   0.0000   0.0000  ?   ?    16.730   1.4193  ?   ?    40.877   1.7360      ?      ? 
1 1 1   19   20   11 o   94.384   1.4483   89.251   1.9276   88.990   3.6895   89.536   4.0366   94.248   1.9573   94.521   2.1353 -0.2727051 2.896652 
1 1 1   19   20   12 o   30.426   1.8160   9.1951   0.7743   10.866   1.7265   7.8367   1.4039   32.904   2.6235   27.948   2.5116 4.955919 3.631957 
1 1 1   19   20   13 f   42.503   1.4607   17.843   0.8662   21.747   1.9814   14.810   1.5391   46.569   2.1274   38.437   2.0021 8.132252 2.921315 
1 1 1   19   20   14 o   21.506   2.2657   4.9065   0.6300   5.8921   1.1428   3.6956   1.4039   24.226   2.3586   18.785   3.8691 5.440826 4.531306 
1 1 1   19   20   15 o   30.906   1.7547   9.5567   0.7640   8.5156   1.4346   10.743   1.6343   29.114   2.4638   32.698   2.4991 -3.584257 3.509343 
1 1 1   19   20   16 o   59.882   1.3872   36.043   1.1702   31.829   2.3071   40.381   2.3747   56.314   2.0484   63.450   1.8713 -7.135326 2.774462 
1 1 1   19   20   17 o   81.571   1.4918   66.782   1.7198   69.089   3.5359   64.598   3.3485   82.938   2.1316   80.204   2.0875 2.733841 2.983533 
1 1 1   19   20   18 o   61.935   1.5216   38.341   1.3137   40.753   2.9645   36.422   2.3593   63.647   2.3288   60.222   1.9588 3.424675 3.043111 
1 1 1   19   20   19 o   35.615   1.6589   12.506   0.8004   14.334   2.0029   11.290   1.3332   37.707   2.6559   33.524   1.9885 4.183487 3.317849 
1 1 1   19   20   20 o   91.520   1.4597   84.213   1.8887   86.895   3.8461   81.626   3.7110   92.950   2.0689   90.090   2.0596 2.859528 2.919320 
1 1 1   19   20   21 o   33.540   1.7428   11.434   0.8179   10.021   1.6865   12.764   1.5882   31.487   2.6782   35.594   2.2310 -4.107533 3.485674 
1 1 1   19   20   22 o   29.971   2.3373   9.1635   0.9899   8.8873   1.9999   9.4341   1.9599   29.509   3.3886   30.433   3.2201 -0.9240780 4.674531 
1 1 1   19   20   23 o   92.923   1.5328   87.181   2.0029   87.404   4.2701   86.984   3.7724   92.980   2.2962   92.866   2.0311 0.1140518 3.065629 
1 1 1   19   20   24 o   61.559   1.5138   38.313   1.3177   38.572   2.6634   38.059   2.6081   61.760   2.1563   61.358   2.1253 0.4023895 3.027619 
1 1 1   19   20   25 o   36.525   1.9586   13.627   1.0084   13.680   2.1166   13.578   1.9261   36.558   2.8949   36.493   2.6391 0.6466675E-01 3.917267 
1 1 1   19   20   26 o   30.444   2.5642   9.4842   1.0868   7.6431   1.9169   11.895   2.5098   27.121   3.5340   33.767   3.7164 -6.645432 5.128454 
1 1 1   19   20   27 o   15.690   3.7166   2.1236   1.1468   4.0427   1.8524  -0.9953   3.0106   18.979   4.8592   12.401   5.6249 6.577371 7.433172 
1 1 1   19   20   28 o   28.136   2.7033   8.3020   1.0455   9.1146   2.4822   7.7107   1.8063   29.117   4.2624   27.154   3.3260 1.962734 5.406531 
1 1 1   19   20   29 o   35.949   2.1375   13.471   1.0833   13.268   2.0644   13.695   2.2794   35.728   2.8890   36.169   3.1511 -0.4406013 4.275013 
1 1 1   19   20   30 o   32.535   2.1905   11.131   1.0000   11.925   1.9261   10.273   2.0797   33.863   2.8440   31.206   3.3323 2.656824 4.380918 
1 1 1   19   20   31 o   13.697   3.6393   1.8985   0.9515   1.8340   2.1289   1.9507   1.7203   13.806   5.3679   13.587   4.9157 0.2195539 7.278632 
1 1 1   19   20   32 f   28.489   3.3090   9.6529   1.2365   7.3329   2.6604   11.667   2.3101   24.212   5.6009   32.766   3.5252 -8.554621 6.617959 
1 1 1   19   20   33 o   17.354   3.9198   3.4769   1.1639   6.3867   2.6788   1.2411   2.0582   22.193   5.9230   12.514   5.1360 9.678320 7.839647 
1 1 1   19   20   34 o   14.109   3.8630   2.1878   1.0791   2.7863   2.4791   1.7265   1.9108   15.226   5.8222   12.993   5.0785 2.232998 7.725940 
1 1 1   19   21    0 o   59.911   1.1622   35.937   0.9834   35.073   2.0091   36.766   1.9261   59.204   1.6967   60.618   1.5887 -1.414089 2.324441 
1 1 1   19   21    1 o   72.920   1.1562   53.613   1.1791   46.962   2.4392   59.836   2.2825   68.505   1.7803   77.336   1.4757 -8.830711 2.312384 
1 1 1   19   21    2 f   70.371   1.1174   48.628   1.0906   58.479   2.5682   41.358   1.8954   76.447   1.6797   64.295   1.4740 12.15229 2.234764 
1 1 1   19   21    3 o   91.914   1.2991   84.499   1.6850   85.881   3.5205   83.230   3.2317   92.632   1.9003   91.197   1.7719 1.435913 2.598163 
1 1 1   19   21    4 o  187.142   1.8950  350.706   5.0107  345.262   9.7352  356.481   10.325  185.653   2.6219  188.631   2.7368 -2.977722 3.790040 
1 1 1   19   21    5 o   44.082   1.4187   18.538   0.8350   30.339   2.1381   10.976   1.3701   55.053   1.9419   33.112   2.0689 21.94172 2.837476 
1 1 1   19   21    6 o   51.654   1.3501   26.004   0.9392   30.735   2.4023   22.966   1.5421   55.403   2.1680   47.906   1.6096 7.497009 2.700208 
1 1 1   19   21    7 o  217.541   2.1705  474.715   6.6467  472.670   14.054  476.550   12.611  217.061   3.2374  218.021   2.8921 -0.9596100 4.341070 
1 1 1   19   21    8 o   17.957   4.3996   0.0000   0.0000  ?   ?    3.3761   1.5698  ?   ?    17.957   4.3996      ?      ? 
1 1 1   19   21    9 o   51.982   1.5661   0.0000   0.0000  ?   ?    27.049   1.6282  ?   ?    51.982   1.5661      ?      ? 
1 1 1   19   21   10 o  227.066   2.2471  517.622   7.2103  495.956   13.996  540.644   14.872  222.179   3.1497  231.953   3.2057 -9.774414 4.494149 
1 1 1   19   21   11 o   83.518   1.8060   0.0000   0.0000  ?   ?    69.870   3.0167  ?   ?    83.518   1.8060      ?      ? 
1 1 1   19   21   12 o   50.508   1.3564   25.407   0.9633   22.727   1.7787   28.573   2.1012   47.624   1.8674   53.393   1.9677 -5.769054 2.712785 
1 1 1   19   21   13 o   62.826   1.3436   39.654   1.1896   35.715   2.3716   43.619   2.3869   59.681   1.9869   65.970   1.8091 -6.289619 2.687113 
1 1 1   19   21   14 o   32.124   1.9641   10.832   0.8326   7.8920   1.8678   13.197   1.5022   27.978   3.3379   36.271   2.0708 -8.292801 3.928113 
1 1 1   19   21   15 o   40.982   1.5675   16.839   0.9063   18.724   1.8893   15.102   1.7418   43.184   2.1875   38.779   2.2458 4.405186 3.135072 
1 1 1   19   21   16 o   50.448   1.4602   25.607   1.0383   27.998   2.0767   23.215   2.0767   52.819   1.9658   48.078   2.1597 4.740582 2.920408 
1 1 1   19   21   17 o   15.771   2.9915   2.6339   0.6863   2.0797   1.5544   3.0720   1.2288   14.464   4.7003   17.078   3.7018 -2.614780 5.982978 
1 1 1   19   21   18 o   74.932   1.3063   56.377   1.3838   57.053   2.7371   55.686   2.7986   75.392   1.8153   74.473   1.8789 0.9186707 2.612589 
1 1 1   19   21   19 o   71.558   1.4574   51.202   1.4622   55.136   3.2287   47.945   2.6726   74.035   2.1805   69.081   1.9344 4.953575 2.914888 
1 1 1   19   21   20 o   18.459   3.5345   3.6252   0.9499   4.3622   1.9999   2.9583   1.8094   20.141   4.9851   16.777   5.0119 3.364376 7.068956 
1 1 1   19   21   21 o   58.859   1.4176   34.866   1.1788   35.015   2.4238   34.726   2.2948   58.971   2.0551   58.747   1.9531 0.2242928 2.835136 
1 1 1   19   21   22 o   38.922   1.8309   15.503   0.9856   16.899   1.8217   13.858   2.1473   40.915   2.2262   36.929   2.9073 3.986050 3.661756 
1 1 1   19   21   23 o   15.020   3.2610   2.3699   0.7686   2.8293   1.5176   1.8985   1.5575   16.198   4.5167   13.843   4.7050 2.354899 6.522096 
1 1 1   19   21   24 o   36.154   2.2308   13.532   1.1251   11.753   2.3378   15.182   2.1688   33.749   3.4635   38.560   2.8123 -4.811390 4.461511 
1 1 1   19   21   25 o   16.530   3.0236   2.7335   0.7362   5.1210   1.8432   1.1459   1.2257   21.689   4.4025   11.370   4.1458 10.31868 6.047281 
1 1 1   19   21   26 o   19.056   3.6975   4.1091   1.0395   3.3362   2.2886   4.7524   1.9046   17.421   5.7034   20.692   4.7072 -3.271250 7.394976 
1 1 1   19   21   27 o   18.870   3.6869   4.0690   1.0408   3.0904   2.2272   4.9275   1.9538   16.776   5.6263   20.965   4.7663 -4.188999 7.373787 
1 1 1   19   21   28 o   27.720   2.4827   8.0456   0.9651   8.7736   2.1320   7.4434   1.7633   28.780   3.7039   26.661   3.3070 2.119717 4.965363 
1 1 1   19   21   29 o   55.769   1.7479   32.005   1.3780   32.551   2.8140   31.482   2.7003   56.214   2.5029   55.323   2.4405 0.8910141 3.495751 
1 1 1   19   21   30 o   19.199   4.1614   4.5065   1.2388   4.8875   2.4883   4.1288   2.4668   19.968   5.8550   18.430   5.9149 1.538052 8.322733 
1 1 1   19   21   31 o   52.245   1.7065   28.273   1.2598   28.044   2.5713   28.493   2.4699   51.993   2.4727   52.497   2.3524 -0.5040703 3.412921 
1 1 1   19   21   32 o   41.624   1.8796   18.258   1.0983   17.206   2.3009   19.218   2.1012   40.321   2.8533   42.927   2.4475 -2.606251 3.759151 
1 1 1   19   21   33 o   18.489   3.7866   4.1508   1.0971   2.0705   1.9292   6.8936   2.5436   13.703   5.1663   23.274   5.5374 -9.570472 7.573181 
1 1 1   19   21   34 o   12.611   3.7713   1.1001   1.1772   0.3041   2.3286   1.9139   2.3808   11.517   5.0990   13.706   5.5580 -2.188882 7.542621 
1 1 1   19   22    0 o  161.232   1.7365  260.079   3.9559  245.195   7.6708  275.930   8.1684  156.474   2.4511  165.991   2.4605 -9.516693 3.473063 
1 1 1   19   22    1 o   67.078   1.1832   44.389   1.1008   50.799   2.5743   39.601   1.9231   71.244   1.8067   62.911   1.5284 8.333149 2.366459 
1 1 1   19   22    2 o  128.382   1.5151  165.043   2.7432  164.272   5.7231  165.753   5.2685  128.087   2.2341  128.676   2.0472 -0.5890961 3.030191 
1 1 1   19   22    3 o  149.875   1.6651  223.244   3.4828  243.293   7.8735  207.341   6.2454  155.846   2.5261  143.903   2.1700 11.94283 3.330137 
1 1 1   19   22    4 f   61.643   1.1397   38.027   0.9874   38.028   2.1105   38.025   1.8555   61.642   1.7119   61.645   1.5050 -0.3234863E-02 2.279357 
1 1 1   19   22    5 o   15.595   3.1886   2.3770   0.8214   0.7557   1.7695   3.7816   1.5329   12.163   4.8476   19.027   4.1435 -6.864289 6.377129 
1 1 1   19   22    6 o   46.938   2.0066   22.306   1.3118   19.415   2.7556   24.932   2.5037   43.994   3.1318   49.882   2.5096 -5.888538 4.013262 
1 1 1   19   22    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   22    8 o   81.544   1.4525   65.040   1.6365   53.474   2.8078   81.199   3.9229   73.069   1.9213   90.020   2.1789 -16.95097 2.905047 
1 1 1   19   22    9 o   52.391   1.2894   27.548   0.9412   26.911   2.0736   28.078   1.7234   51.826   2.0005   52.955   1.6272 -1.129219 2.578751 
1 1 1   19   22   10 o   48.414   1.2652   23.685   0.8460   21.722   1.8739   25.301   1.5421   46.558   2.0124   50.270   1.5339 -3.711235 2.530354 
1 1 1   19   22   11 o  129.207   1.6987  166.716   3.0846  179.884   6.7246  155.557   5.6986  133.878   2.5115  124.535   2.2879 9.343124 3.397364 
1 1 1   19   22   12 o   80.595   1.3798   65.054   1.5703   62.942   3.0198   67.341   3.2717   79.239   1.9055   81.951   1.9961 -2.712486 2.759598 
1 1 1   19   22   13 o   84.491   1.4835   71.484   1.7666   74.367   3.7509   68.917   3.3393   86.088   2.1785   82.894   2.0142 3.193687 2.966958 
1 1 1   19   22   14 o   50.750   1.3746   25.696   0.9781   27.679   2.1596   24.054   1.7879   52.521   2.0560   48.979   1.8252 3.542118 2.749240 
1 1 1   19   22   15 o   43.267   1.4965   18.924   0.9012   17.431   1.9476   20.211   1.6773   41.647   2.3383   44.886   1.8684 -3.238350 2.993070 
1 1 1   19   22   16 o  105.449   2.0757  111.676   4.3776  111.676   4.3776  ?   ?   105.449   2.0757  ?   ?       ?      ? 
1 1 1   19   22   17 o   37.798   1.6934   14.254   0.8870   15.471   2.0552   13.329   1.5606   39.181   2.6227   36.415   2.1428 2.765526 3.386727 
1 1 1   19   22   18 o   65.272   1.4825   42.620   1.3600   46.083   2.9645   39.684   2.5129   67.695   2.1896   62.849   1.9992 4.846375 2.964955 
1 1 1   19   22   19 o   33.873   2.2349   11.603   1.0614   11.996   2.3194   11.271   1.9569   34.369   3.3742   33.377   2.9314 0.9920082 4.469722 
1 1 1   19   22   20 o   89.420   1.3668   79.955   1.7096   85.767   3.8123   75.230   3.0996   92.314   2.0649   86.526   1.7912 5.787804 2.733505 
1 1 1   19   22   21 o   58.589   1.5087   34.547   1.2445   33.515   2.3409   35.718   2.6573   57.679   2.0292   59.499   2.2331 -1.819061 3.017320 
1 1 1   19   22   22 o   62.486   1.4258   39.403   1.2587   41.060   2.5006   37.724   2.5344   63.825   1.9590   61.148   2.0723 2.676598 2.851691 
1 1 1   19   22   23 o   76.573   1.5284   59.277   1.6544   60.008   3.3761   58.574   3.2440   77.024   2.1916   76.122   2.1308 0.9026413 3.056718 
1 1 1   19   22   24 o   52.862   1.5462   27.900   1.1367   24.324   1.9968   32.625   2.6388   49.035   2.0361   56.689   2.3275 -7.653671 3.092388 
1 1 1   19   22   25 o   39.443   1.9674   15.882   1.0785   16.358   2.4361   15.504   1.9354   39.878   3.0544   39.009   2.4807 0.8694534 3.934891 
1 1 1   19   22   26 o   41.721   1.6942   17.635   0.9937   15.563   1.8340   20.085   2.1688   39.080   2.3464   44.361   2.4445 -5.280827 3.388419 
1 1 1   19   22   27 o   18.894   3.7377   4.1095   1.0430   3.6157   2.3009   4.5189   1.9077   17.805   5.7124   19.982   4.8218 -2.176977 7.475369 
1 1 1   19   22   28 o   35.269   2.2929   13.036   1.1418   13.124   2.2180   12.942   2.3531   35.447   3.1286   35.091   3.3529 0.3563919 4.585857 
1 1 1   19   22   29 o   20.412   3.1224   4.6536   0.8747   6.0334   1.9200   3.4990   1.6067   23.284   4.2834   17.540   4.5443 5.744118 6.244833 
1 1 1   19   22   30 o   17.553   4.0218   3.7117   1.1535   3.0413   2.2886   4.3930   2.3255   16.177   5.6879   18.929   5.6874 -2.752333 8.043502 
1 1 1   19   22   31 o   36.448   2.4327   14.422   1.2256   12.998   2.6634   15.636   2.2702   34.423   3.8687   38.474   2.9503 -4.050755 4.865299 
1 1 1   19   22   32 o   44.387   2.0110   20.714   1.2447   20.005   2.2518   21.590   2.7832   43.750   2.5734   45.023   3.0909 -1.272102 4.021986 
1 1 1   19   22   33 o   41.470   1.8701   18.144   1.0964   17.495   2.1565   18.816   2.2303   40.712   2.6485   42.227   2.6408 -1.515499 3.740118 
1 1 1   19   22   34 o   13.407   3.7001   1.6411   1.1129  -0.2580   2.8600   2.8508   1.8217   11.740   5.3732   15.074   5.0884 -3.334019 7.400206 
1 1 1   19   23    0 o  110.512   1.3672  122.292   2.1306  121.347   4.4452  123.162   4.0919  110.097   2.0188  110.927   1.8444 -0.8307037 2.734453 
1 1 1   19   23    1 o   46.429   1.2842   21.635   0.8398   20.106   1.7172   23.098   1.6435   44.817   1.9158   48.041   1.7105 -3.224098 2.568335 
1 1 1   19   23    2 o   68.517   1.2424   45.318   1.1652   61.729   2.8938   34.256   1.9507   78.530   1.8425   58.505   1.6671 20.02427 2.484785 
1 1 1   19   23    3 o   45.227   1.3649   20.555   0.8678   18.945   1.7910   22.069   1.6835   43.498   2.0587   46.955   1.7926 -3.457008 2.729751 
1 1 1   19   23    4 o   59.425   1.5006   35.712   1.2301   32.465   2.7249   38.385   2.2426   56.927   2.3933   61.923   1.8108 -4.996716 3.001127 
1 1 1   19   23    5 o   57.264   1.6348   32.862   1.3158   27.630   2.5313   38.526   2.7402   52.511   2.4103   62.017   2.2092 -9.505836 3.269585 
1 1 1   19   23    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   23    7 o  158.511   1.7531  251.876   3.9279  248.399   7.6861  255.510   8.0333  157.399   2.4416  159.623   2.5163 -2.224213 3.506186 
1 1 1   19   23    8 o   55.229   1.2350   30.436   0.9417   31.423   2.1780   29.685   1.6589   56.005   1.9445   54.453   1.5232 1.552246 2.470078 
1 1 1   19   23    9 o   47.227   1.3235   22.624   0.8657   19.569   1.8524   25.304   1.6251   44.186   2.0962   50.269   1.6164 -6.083023 2.646999 
1 1 1   19   23   10 o   34.338   1.5876   12.049   0.7507   9.2498   1.5391   14.715   1.4653   30.357   2.5349   38.320   1.9120 -7.962330 3.175158 
1 1 1   19   23   11 o   76.433   1.3250   58.427   1.4269   61.194   3.0413   55.981   2.6880   78.127   1.9464   74.739   1.7983 3.388008 2.649913 
1 1 1   19   23   12 o   59.888   1.2829   36.023   1.0834   33.641   2.1995   38.335   2.1350   57.926   1.8986   61.849   1.7260 -3.923222 2.565874 
1 1 1   19   23   13 o   35.932   1.4931   13.084   0.7482   11.075   1.5391   14.985   1.4561   33.208   2.3173   38.657   1.8834 -5.448544 2.986175 
1 1 1   19   23   14 o   63.050   1.3297   39.578   1.1764   44.415   2.6020   35.586   2.1473   66.532   1.9554   59.569   1.8024 6.963638 2.659390 
1 1 1   19   23   15 o   48.487   1.4774   23.307   1.0013   28.505   2.2610   19.175   1.7971   53.274   2.1221   43.700   2.0562 9.573654 2.954833 
1 1 1   19   23   16 o   90.065   1.4087   81.462   1.7938   84.446   3.6311   78.548   3.5451   91.697   1.9799   88.432   2.0044 3.265030 2.817420 
1 1 1   19   23   17 o   64.369   1.3934   41.630   1.2677   42.265   2.5006   40.977   2.5713   64.873   1.9273   63.866   2.0130 1.007797 2.786890 
1 1 1   19   23   18 o   53.444   1.5954   28.696   1.2014   29.854   2.5559   27.669   2.2671   54.445   2.3472   52.444   2.1615 2.001278 3.190868 
1 1 1   19   23   19 o   40.305   1.6502   16.359   0.9214   16.497   2.0920   16.251   1.6466   40.420   2.5878   40.190   2.0485 0.2300072 3.300494 
1 1 1   19   23   20 o   20.203   2.9205   4.3483   0.8052   4.6172   1.5759   4.0673   1.6466   20.906   3.9139   19.499   4.3358 1.406689 5.841068 
1 1 1   19   23   21 o   83.915   1.5973   70.954   1.8761   72.969   4.1257   69.274   3.4406   84.942   2.4285   82.888   2.0755 2.053604 3.194582 
1 1 1   19   23   22 o   29.304   2.4066   8.7976   0.9689   8.9272   2.2548   8.6999   1.6988   29.391   3.8359   29.216   2.9073 0.1748466 4.813167 
1 1 1   19   23   23 o   12.898   2.9964   0.3940   0.8058  -2.1842   1.3855   3.9782   1.9261   6.8172   3.2989   18.979   5.0031 -12.16135 5.992786 
1 1 1   19   23   24 o   38.633   2.1829   15.323   1.1920   16.005   2.4453   14.675   2.3255   39.467   3.0979   37.799   3.0762 1.668556 4.365727 
1 1 1   19   23   25 o   27.039   2.3476   7.5528   0.8953   8.3528   1.8893   6.8321   1.7019   28.394   3.3269   25.683   3.3132 2.710661 4.695291 
1 1 1   19   23   26 o   22.417   3.0938   5.4434   0.9620   8.9764   2.1873   2.6696   1.7172   29.222   3.7424   15.611   4.9275 13.61117 6.187610 
1 1 1   19   23   27 o   13.648   3.9880   1.0493   1.1813   1.6374   1.7695  -0.1321   3.5543   13.262   4.9583   14.034   6.2475 -0.7714481 7.975967 
1 1 1   19   23   28 o   14.862   3.9099   2.1168   1.1447   0.9984   2.4637   3.0874   2.1381   13.261   5.5461   16.463   5.5126 -3.202353 7.819713 
1 1 1   19   23   29 o   12.218   3.8028  -1.6100   1.4867   1.7510   2.4914  -6.5833   3.6864   14.313   5.7344   10.123   4.9960 4.190652 7.605503 
1 1 1   19   23   30 o   12.781   3.8864   0.2091   1.3350   1.7357   2.1381  -2.3286   3.5543   13.640   5.3624   11.922   5.6269 1.717840 7.772876 
1 1 1   19   23   31 o   24.179   2.8754   6.5826   0.9604   7.3298   2.0091   5.8982   1.8401   25.713   3.9067   22.646   4.2201 3.067680 5.750818 
1 1 1   19   23   32 o   36.441   2.2034   14.131   1.1198   13.250   2.0122   15.237   2.5252   35.369   2.8445   37.513   3.3658 -2.143539 4.406782 
1 1 1   19   23   33 o   15.803   3.9094   3.1108   1.0882   2.4945   2.1565   3.7386   2.1965   14.584   5.4695   17.023   5.5873 -2.438793 7.818838 
1 1 1   19   24    0 o   80.158   1.2103   64.402   1.3612   63.016   2.9123   65.618   2.5559   79.342   1.8353   80.974   1.5782 -1.632324 2.420531 
1 1 1   19   24    1 o   26.144   2.3134   7.0793   0.7705   5.9965   1.9692   7.7752   1.2657   24.426   4.0309   27.862   2.2713 -3.435963 4.626808 
1 1 1   19   24    2 o  105.837   1.5133  111.730   2.2310  116.668   5.0258  107.787   4.0120  107.917   2.3285  103.757   1.9334 4.160103 3.026562 
1 1 1   19   24    3 o  182.208   3.3669   0.0000   0.0000  ?   ?   333.324   12.270  ?   ?   182.208   3.3669      ?      ? 
1 1 1   19   24    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   24    5 o   68.866   1.2235   47.361   1.1752   48.777   2.6235   46.212   2.1289   69.788   1.8796   67.944   1.5667 1.844154 2.446909 
1 1 1   19   24    6 o  136.838   1.5868  187.540   3.0661  171.937   5.9505  204.125   6.3252  130.967   2.2717  142.709   2.2161 -11.74191 3.173648 
1 1 1   19   24    7 o   38.661   1.3886   14.762   0.7409   16.684   1.7572   13.360   1.2810   40.799   2.1535   36.524   1.7537 4.275436 2.777205 
1 1 1   19   24    8 o  174.279   1.9671  305.022   4.8468  295.075   9.6553  315.049   9.7321  171.417   2.8163  177.142   2.7470 -5.724838 3.934151 
1 1 1   19   24    9 o   82.916   1.3378   68.525   1.5547   73.713   3.4376   64.242   2.8385   85.755   2.0043   80.077   1.7724 5.677780 2.675550 
1 1 1   19   24   10 o   47.611   1.3738   23.077   0.8900   20.395   2.0244   25.181   1.5882   45.084   2.2452   50.138   1.5838 -5.054382 2.747635 
1 1 1   19   24   11 f   75.560   1.3390   56.788   1.4157   62.770   3.1734   51.969   2.5559   79.113   2.0056   72.008   1.7747 7.105186 2.678079 
1 1 1   19   24   12 o   10.823   3.0343   0.6438   0.6823   0.5161   1.5852   0.7404   1.1981   11.152   4.5304   10.493   4.0377 0.6596909 6.068629 
1 1 1   19   24   13 o   35.314   1.6110   12.533   0.7741   12.494   1.8401   12.561   1.3363   35.242   2.6107   35.387   1.8881 -0.1451683 3.221945 
1 1 1   19   24   14 o   51.290   1.3253   26.351   0.9599   28.222   2.0029   24.628   1.8432   53.035   1.8883   49.545   1.8601 3.489582 2.650621 
1 1 1   19   24   15 o   94.903   1.3862   90.427   1.8587   96.445   3.7847   84.618   3.6526   98.011   1.9307   91.794   1.9896 6.217384 2.772392 
1 1 1   19   24   16 o   25.551   2.2214   6.6349   0.7958   7.1424   1.5268   6.0826   1.6620   26.600   2.8698   24.502   3.3914 2.098019 4.442705 
1 1 1   19   24   17 o   43.844   1.4277   19.216   0.8751   20.493   1.9538   18.180   1.5852   45.140   2.1641   42.548   1.8628 2.592396 2.855436 
1 1 1   19   24   18 o   41.890   1.7068   17.696   1.0080   17.787   1.9323   17.596   2.1074   42.019   2.2993   41.762   2.5231 0.2570000 3.413644 
1 1 1   19   24   19 o   76.379   1.4597   58.538   1.5723   64.223   3.3362   53.471   2.9737   79.869   2.0885   72.889   2.0399 6.980423 2.919435 
1 1 1   19   24   20 o   53.790   1.4979   28.910   1.1005   30.914   2.6481   27.485   1.8831   55.310   2.3939   52.271   1.8013 3.038849 2.995881 
1 1 1   19   24   21 o   93.829   1.4660   89.120   1.9271   85.011   4.1103   92.747   3.6280   91.715   2.2408   95.942   1.8907 -4.227425 2.931922 
1 1 1   19   24   22 o   47.901   1.7683   23.308   1.1914   23.581   2.2579   23.003   2.5221   48.242   2.3402   47.560   2.6515 0.6823654 3.536526 
1 1 1   19   24   23 o   39.204   2.0775   15.732   1.1442   18.586   2.3992   13.130   2.1873   42.640   2.8134   35.769   3.0575 6.871235 4.154927 
1 1 1   19   24   24 o   31.080   2.5256   10.472   1.0349   7.1823   2.2364   13.305   1.9261   26.075   4.2884   36.084   2.6690 -10.00893 5.051131 
1 1 1   19   24   25 o   49.573   1.4688   24.908   1.0286   26.431   2.1320   23.488   1.9876   51.031   2.0889   48.114   2.0655 2.916908 2.937629 
1 1 1   19   24   26 o   30.666   2.3879   9.6698   1.0107   11.158   2.4023   8.5893   1.7449   32.541   3.6912   28.791   3.0303 3.749405 4.775738 
1 1 1   19   24   27 o   37.741   2.3731   14.930   1.2631   13.320   2.4177   16.690   2.6450   35.594   3.3962   39.888   3.3155 -4.294762 4.746233 
1 1 1   19   24   28 o   31.660   2.6909   10.737   1.1921   11.108   2.2364   10.313   2.5528   32.430   3.4481   30.890   4.1321 1.539562 5.381786 
1 1 1   19   24   29 o   25.840   3.3500   7.6757   1.1789   7.6093   2.3685   7.7414   2.3470   25.695   4.7874   25.986   4.6873 -0.2909851 6.699975 
1 1 1   19   24   30 o   12.400   3.7995   0.4952   1.2341   1.0230   2.2057  -0.1751   2.8017   12.582   5.2540   12.218   5.4899 0.3642778 7.598917 
1 1 1   19   24   31 o   11.988   3.8360  -0.2735   1.3247   0.5898   2.0091  -1.9446   3.8891   11.486   4.9138   12.489   5.8919 -1.002819 7.672041 
1 1 1   19   24   32 o   28.140   2.5548   8.6948   1.0127   9.8365   2.1627   7.6892   1.9046   29.864   3.6208   26.415   3.6052 3.449575 5.109618 
1 1 1   19   24   33 o   12.429   3.4670   1.3662   0.9438   0.3379   2.0029   2.2825   1.7848   10.937   4.7940   13.920   5.0099 -2.982971 6.934051 
1 1 1   19   25    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   25    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   25    2 o   55.906   1.5496   0.0000   0.0000  ?   ?    31.285   1.7326  ?   ?    55.906   1.5496      ?      ? 
1 1 1   19   25    3 o  126.871   1.4660  161.220   2.6291  158.764   5.1456  163.787   5.3760  125.886   2.0437  127.855   2.1024 -1.968994 2.932044 
1 1 1   19   25    4 o  130.408   1.5405  170.132   2.8190  174.649   6.1256  166.281   5.2224  131.990   2.3205  128.827   2.0269 3.162674 3.081063 
1 1 1   19   25    5 o   41.914   1.3083   17.724   0.7246   16.994   1.8125   18.211   1.2073   41.175   2.2009   42.653   1.4152 -1.477970 2.616686 
1 1 1   19   25    6 o   75.358   1.2889   57.142   1.3507   54.368   2.9676   59.459   2.4791   73.658   2.0144   77.058   1.6086 -3.400192 2.577880 
1 1 1   19   25    7 o  107.204   1.3840  115.177   2.0867  115.043   4.4421  115.295   3.9352  107.132   2.0732  107.276   1.8342 -0.1447449 2.768086 
1 1 1   19   25    8 o   96.356   1.3564   93.218   1.8426   88.861   3.7878   97.345   3.5881   94.149   2.0116   98.563   1.8202 -4.414642 2.712863 
1 1 1   19   25    9 o   52.607   1.2095   27.776   0.8945   26.981   1.8893   28.490   1.6988   51.884   1.8207   53.329   1.5928 -1.444832 2.419038 
1 1 1   19   25   10 o   19.679   2.6928   3.9619   0.7081   4.8630   1.6712   3.2993   1.2288   21.587   4.0206   17.770   3.5831 3.817080 5.385539 
1 1 1   19   25   11 o   71.549   1.2370   51.070   1.2445   55.477   2.7064   47.318   2.3040   74.386   1.8192   68.712   1.6766 5.674149 2.473908 
1 1 1   19   25   12 o   22.166   2.3119   5.1206   0.6850   3.6987   1.3609   6.5618   1.3793   18.796   3.7530   25.535   2.7009 -6.738850 4.623769 
1 1 1   19   25   13 o   63.440   1.4053   40.499   1.2526   38.683   2.6358   42.145   2.3869   62.064   2.1234   64.816   1.8413 -2.751892 2.810609 
1 1 1   19   25   14 o   32.579   1.5453   10.311   0.6884   13.422   1.7172   8.2299   1.1489   36.530   2.3505   28.627   2.0067 7.902361 3.090562 
1 1 1   19   25   15 o   46.195   1.5405   21.421   1.0025   22.125   2.1320   20.797   1.8924   46.899   2.2729   45.492   2.0799 1.406654 3.080926 
1 1 1   19   25   16 o   48.213   1.4528   23.372   0.9899   24.201   1.9722   22.536   1.9876   49.078   2.0093   47.349   2.0989 1.728592 2.905594 
1 1 1   19   25   17 o   53.815   1.3976   29.005   1.0598   31.611   2.2702   26.723   1.9876   56.067   2.0246   51.564   1.9273 4.502861 2.795225 
1 1 1   19   25   18 o   27.167   2.2247   7.1459   0.8013   9.3020   2.1658   5.8798   1.2718   30.211   3.5844   24.123   2.6360 6.087166 4.449378 
1 1 1   19   25   19 o   83.782   1.5709   70.570   1.8556   63.517   3.5113   78.474   3.9352   79.360   2.2123   88.204   2.2308 -8.844391 3.141721 
1 1 1   19   25   20 o   23.509   3.1110   5.8662   1.0040   5.3361   2.1043   6.3498   1.9200   22.182   4.8755   24.835   3.8656 -2.652252 6.221977 
1 1 1   19   25   21 o   64.039   1.5353   41.261   1.3831   38.127   2.5651   44.928   3.0013   61.439   2.0875   66.640   2.2519 -5.201000 3.070664 
1 1 1   19   25   22 o   69.138   1.4347   48.458   1.3913   50.187   2.6266   46.510   2.9583   70.513   1.8625   67.763   2.1829 2.749939 2.869433 
1 1 1   19   25   23 o   16.455   3.8340   2.8274   1.0625   1.9169   2.1688   3.7018   2.0828   14.645   5.4865   18.266   5.3570 -3.621422 7.668063 
1 1 1   19   25   24 o   33.260   2.0047   11.283   0.9359   12.405   2.0613   10.350   1.7142   34.724   2.9681   31.796   2.6956 2.928692 4.009479 
1 1 1   19   25   25 o   14.807   4.0604   1.8912   1.2160   2.0490   2.3808   1.7265   2.4852   14.994   5.7138   14.619   5.7706 0.3749313 8.120775 
1 1 1   19   25   26 f   15.792   3.4621   2.7485   0.8822   3.6035   1.7357   1.8647   1.7940   17.818   4.7733   13.767   5.0160 4.051003 6.924213 
1 1 1   19   25   27 o   11.443   3.4657   0.1229   1.0396  -0.9554   2.1873   1.0998   1.9814   10.340   4.7186   12.545   5.0774 -2.204924 6.931455 
1 1 1   19   25   28 o   19.378   3.6505   4.4033   1.0187   4.0888   1.9968   4.7309   2.0797   18.671   5.1728   20.086   5.1524 -1.414968 7.301038 
1 1 1   19   25   29 f   34.194   2.3215   12.418   1.1173   12.005   2.0982   12.887   2.3900   33.692   3.1138   34.697   3.4442 -1.004700 4.643038 
1 1 1   19   25   30 o   13.951   3.9866   1.6544   1.2387   0.5007   2.3347   2.9583   2.6388   12.006   5.2192   15.896   6.0278 -3.890836 7.973300 
1 1 1   19   25   31 f   14.518   4.0207   2.0126   1.2441   0.6451   2.3839   3.5051   2.6020   12.253   5.2995   16.783   6.0481 -4.529847 8.041429 
1 1 1   19   25   32 o   11.842   3.6219   0.6608   1.1042   0.8356   1.9753   0.4393   2.5037   11.642   4.9220   12.041   5.3147 -0.3988237 7.243777 
1 1 1   19   26    0 o   27.698   1.3203   7.2287   0.4852   10.251   1.3271   5.4866   0.7649   31.986   2.0745   23.409   1.6338 8.576887 2.640633 
1 1 1   19   26    1 o   63.115   1.0755   39.988   0.9561   36.093   1.9200   43.853   1.9046   60.041   1.5989   66.189   1.4388 -6.147923 2.150946 
1 1 1   19   26    2 o   54.547   1.1300   29.783   0.8620   29.881   1.8893   29.700   1.5852   54.624   1.7293   54.470   1.4551 0.1544228 2.260054 
1 1 1   19   26    3 o  150.927   1.7370  227.585   3.6924  246.814   7.9350  210.850   6.9059  156.853   2.5294  145.001   2.3813 11.85114 3.473998 
1 1 1   19   26    4 o   12.237   2.5376   1.4404   0.5212   0.1812   1.3302   2.2518   0.8571   9.7709   4.0801   14.703   3.0184 -4.932190 5.075175 
1 1 1   19   26    5 o   20.817   2.0460   4.3141   0.5919   4.7186   1.3609   4.0028   1.0476   21.664   3.1409   19.970   2.6228 1.694603 4.091978 
1 1 1   19   26    6 o  130.210   1.5462  170.266   2.8370  164.592   5.8890  175.540   5.4743  128.094   2.2987  132.325   2.0685 -4.230835 3.092370 
1 1 1   19   26    7 o   20.113   2.2386   4.2189   0.5908   3.6403   1.3548   4.6664   1.0476   18.667   3.7608   21.560   2.4294 -2.893354 4.477209 
1 1 1   19   26    8 o   10.087   3.2272  -1.1455   0.9924  -0.4700   1.8125  -1.9630   2.1934   10.320   4.5417   9.8530   4.5860 0.4671345 6.454329 
1 1 1   19   26    9 o   38.229   1.4232   14.692   0.7620   14.220   1.6374   15.102   1.4254   37.645   2.1748   38.813   1.8362 -1.168694 2.846302 
1 1 1   19   26   10 o   41.277   1.6309   17.454   0.8737   15.640   2.2057   18.644   1.4469   39.424   2.7974   43.130   1.6774 -3.706398 3.261767 
1 1 1   19   26   11 o   9.5418   3.1052  -1.4362   0.9578  -0.8325   1.6804  -2.2364   2.2272   9.3962   4.2352   9.6874   4.5422 -0.2912560 6.210314 
1 1 1   19   26   12 o   52.899   1.2718   28.009   0.9495   30.566   1.9907   25.676   1.8155   55.202   1.8030   50.595   1.7942 4.607819 2.543656 
1 1 1   19   26   13 o   43.319   1.5774   18.887   0.9546   18.583   2.0859   19.145   1.7603   42.976   2.4268   43.662   2.0158 -0.6864929 3.154785 
1 1 1   19   26   14 o   38.153   1.6799   14.637   0.8999   14.829   1.9415   14.472   1.6773   38.369   2.5301   37.937   2.2106 0.4314117 3.359794 
1 1 1   19   26   15 o   19.212   3.1024   3.8517   0.8222   5.1364   1.8586   2.8324   1.4746   22.058   4.3683   16.366   4.4065 5.692064 6.204797 
1 1 1   19   26   16 o   24.377   2.8157   6.2350   0.9274   5.3238   1.9599   7.0533   1.7603   22.391   4.5350   26.363   3.3385 -3.972710 5.631305 
1 1 1   19   26   17 o   62.032   1.4916   38.482   1.2891   41.220   2.9215   36.320   2.3071   63.960   2.2838   60.105   1.9192 3.854939 2.983156 
1 1 1   19   26   18 o   14.956   3.9255   1.4117   1.2269   3.1611   2.1504  -0.9124   2.8570   17.394   5.5165   12.518   5.5863 4.875321 7.851038 
1 1 1   19   26   19 o   59.567   1.6405   35.861   1.3801   35.245   2.8262   36.449   2.6972   59.047   2.3932   60.087   2.2444 -1.039207 3.280994 
1 1 1   19   26   20 o   44.879   1.4745   20.278   0.9308   17.203   1.7603   23.728   1.9753   41.269   2.1326   48.489   2.0368 -7.219849 2.949057 
1 1 1   19   26   21 o   49.093   1.5479   24.349   1.0706   25.215   2.2764   23.581   2.0214   49.890   2.2814   48.296   2.0927 1.594612 3.095800 
1 1 1   19   26   22 o   31.445   2.2008   9.9253   0.9224   11.391   2.3900   9.0040   1.5022   33.150   3.6049   29.741   2.5255 3.408680 4.401520 
1 1 1   19   26   23 o   31.865   2.0625   10.279   0.9148   9.0163   1.6128   11.935   2.1135   29.689   2.7162   34.040   3.1044 -4.351810 4.124959 
1 1 1   19   26   24 o   30.373   2.5418   9.8193   1.0410   8.4111   2.3716   10.921   1.8555   28.152   4.2121   32.594   2.8464 -4.441742 5.083630 
1 1 1   19   26   25 o   26.792   2.9089   7.8244   1.0476   6.9089   2.2671   8.6108   1.9476   24.888   4.7257   28.697   3.3935 -3.809538 5.817851 
1 1 1   19   26   26 o   20.962   3.4762   5.0329   1.0115   4.9428   2.1228   5.1149   1.9323   20.666   5.1487   21.257   4.6717 -0.5912151 6.952309 
1 1 1   19   26   27 o   14.932   3.8401   2.1707   1.0989   3.0689   1.8739   0.8970   2.6573   16.387   5.1428   13.478   5.7040 2.908682 7.680122 
1 1 1   19   26   28 o   12.111   3.7554   0.1043   1.2480   0.8202   2.4115  -0.6636   2.5866   12.779   5.4222   11.443   5.1973 1.335990 7.510859 
1 1 1   19   26   29 o   10.696   3.3501  -0.1196   0.9483  -0.7803   1.5759   0.8786   2.3808   8.7029   3.9854   12.689   5.3861 -3.985996 6.700236 
1 1 1   19   26   30 o   15.645   3.8217   2.1549   1.3035   4.5988   2.0029  -2.3992   3.7325   19.354   5.1018   11.937   5.6914 7.416384 7.643329 
1 1 1   19   26   31 o   16.419   4.0119   3.1679   1.2782   0.8878   2.7894   5.0964   2.3593   13.016   5.6816   19.822   5.6657 -6.806209 8.023784 
1 1 1   19   26   32 o   10.274   3.4462  -1.7277   1.2878  -2.4576   2.2610  -0.7619   2.9921   8.8893   4.2837   11.659   5.3995 -2.769824 6.892368 
1 1 1   19   27    0 o   20.454   1.5789   4.2068   0.4394   4.1165   1.0383   4.2731   0.7619   20.255   2.5632   20.654   1.8444 -0.3986225 3.157773 
1 1 1   19   27    1 o   87.277   1.1799   75.676   1.4440   85.008   3.2072   68.032   2.6266   92.127   1.7406   82.427   1.5933 9.699905 2.359713 
1 1 1   19   27    2 o   90.260   1.2820   81.323   1.6242   85.666   3.5482   77.657   2.9952   92.465   1.9187   88.055   1.7008 4.409615 2.563945 
1 1 1   19   27    3 o   29.987   1.4217   8.8782   0.5582   9.6123   1.4776   8.4326   0.8970   30.954   2.3868   29.020   1.5455 1.934837 2.843488 
1 1 1   19   27    4 o   28.973   1.5362   8.3760   0.5783   8.5954   1.5268   8.2422   0.9308   29.259   2.6091   28.687   1.6224 0.5720253 3.072388 
1 1 1   19   27    5 o   53.810   1.2480   28.247   0.9033   33.340   2.3163   24.991   1.4807   57.666   2.0084   49.955   1.4820 7.710667 2.495991 
1 1 1   19   27    6 f   52.416   1.3016   27.576   0.9137   27.341   2.2487   27.737   1.5391   52.204   2.1538   52.627   1.4622 -0.4225883 2.603231 
1 1 1   19   27    7 o   28.249   1.5893   7.9132   0.6146   8.6661   1.4807   7.3789   1.0506   29.371   2.5207   27.128   1.9364 2.243578 3.178613 
1 1 1   19   27    8 o   56.195   1.2800   31.495   0.9854   32.763   2.3347   30.569   1.7050   57.149   2.0427   55.240   1.5432 1.908958 2.560077 
1 1 1   19   27    9 o   57.474   1.1756   33.245   0.9334   31.986   2.1043   34.250   1.6773   56.475   1.8630   58.474   1.4342 -1.998543 2.351168 
1 1 1   19   27   10 o   58.894   1.2824   34.481   1.0579   38.861   2.3654   30.938   1.9139   62.239   1.9003   55.549   1.7227 6.689854 2.564900 
1 1 1   19   27   11 o   38.657   1.5606   14.889   0.8462   17.830   1.8616   12.439   1.5514   42.128   2.2095   35.187   2.2044 6.940701 3.121131 
1 1 1   19   27   12 o   40.646   1.5647   16.636   0.8941   19.268   1.8371   14.140   1.7418   43.794   2.0974   37.498   2.3225 6.296104 3.129400 
1 1 1   19   27   13 o   52.681   1.3891   28.101   1.0181   25.433   2.1873   30.425   1.9046   50.296   2.1744   55.066   1.7294 -4.769100 2.778276 
1 1 1   19   27   14 o   58.939   1.4616   35.128   1.2073   30.950   2.4760   39.103   2.3562   55.474   2.2317   62.404   1.8879 -6.930737 2.923115 
1 1 1   19   27   15 o   17.622   2.9024   3.2863   0.8444   0.1966   1.9231   5.7047   1.5053   11.514   4.8616   23.729   3.1718 -12.21520 5.804805 
1 1 1   19   27   16 o   24.138   2.9730   6.2314   0.9461   5.0749   2.1350   7.1516   1.6988   21.729   5.0117   26.548   3.1995 -4.819040 5.945911 
1 1 1   19   27   17 o   51.956   1.5774   27.066   1.1454   28.815   2.5590   25.648   2.0736   53.437   2.3944   50.475   2.0541 2.961880 3.154754 
1 1 1   19   27   18 o   36.072   2.1373   13.167   1.0849   14.475   2.3501   12.045   2.0152   37.709   3.1160   34.435   2.9262 3.274521 4.274587 
1 1 1   19   27   19 o   48.981   1.5084   24.210   1.0428   23.900   2.0060   24.545   2.1719   48.670   2.0608   49.292   2.2031 -0.6212654 3.016727 
1 1 1   19   27   20 o   23.484   2.9201   5.9343   0.9180   6.7553   1.6927   4.9613   2.0060   25.662   3.2981   21.306   4.8198 4.355568 5.840151 
1 1 1   19   27   21 o   77.833   1.4498   61.244   1.5941   62.954   3.2993   59.646   3.0843   78.865   2.0918   76.801   2.0080 2.064026 2.899559 
1 1 1   19   27   22 o   74.226   1.6003   55.745   1.6670   58.503   3.6403   53.416   3.0751   75.845   2.3999   72.607   2.1176 3.237961 3.200564 
1 1 1   19   27   23 o   10.940   3.3180  -0.4126   1.0001   1.1121   1.7971  -2.3255   2.2548   12.437   4.9078   9.4422   4.4666 2.994900 6.635985 
1 1 1   19   27   24 o   28.662   2.4483   8.6526   0.9785   9.8795   1.9077   7.3605   2.0091   30.891   3.0878   26.433   3.8004 4.458508 4.896664 
1 1 1   19   27   25 o   30.675   2.5391   10.328   1.0250   12.795   1.8770   7.3605   2.2579   35.241   2.6631   26.109   4.3240 9.131691 5.078274 
1 1 1   19   27   26 o   11.251   3.5029  -0.1230   1.0852  -0.5714   2.1135   0.3502   2.2303   10.556   4.7543   11.946   5.1457 -1.389853 7.005870 
1 1 1   19   27   27 f   10.421   3.4804  -1.4267   1.1242  -0.9277   1.6435  -2.5068   3.5574   8.8265   4.0536   12.015   5.6586 -3.188904 6.960703 
1 1 1   19   27   28 o   30.811   2.9488   10.766   1.1713   12.098   2.0705   9.0317   2.6972   33.856   3.0578   27.766   5.0430 6.089815 5.897637 
1 1 1   19   27   29 o   31.806   3.0896   11.441   1.3818   10.774   2.8539   12.067   2.6788   30.661   4.6540   32.951   4.0648 -2.289824 6.179197 
1 1 1   19   27   30 o   19.650   3.6714   4.7485   1.0263   4.9582   1.7818   4.4636   2.4207   20.607   4.4496   18.692   5.8410 1.915623 7.342728 
1 1 1   19   27   31 o   9.4497   2.9415  -1.2467   0.8551  -3.6465   1.5974   1.5176   1.8401   6.3455   3.1601   12.554   4.9622 -6.208253 5.883008 
1 1 1   19   27   32 o   16.654   4.4303   3.4052   1.6218   5.3883   2.7095   0.4485   4.0397   19.535   6.1920   13.773   6.3379 5.762489 8.860515 
1 1 1   19   28    0 o  104.120   1.3069  106.366   1.8799  128.336   4.4943   90.569   3.2317  113.153   1.9859   95.086   1.6994 18.06700 2.613785 
1 1 1   19   28    1 o   27.843   1.4038   8.2394   0.5030   5.6310   1.1551   10.251   0.8909   23.687   2.4382   31.999   1.3921 -8.312000 2.807637 
1 1 1   19   28    2 o   68.108   1.1596   46.592   1.1088   44.532   2.3439   48.442   2.1043   66.666   1.7580   69.550   1.5128 -2.883461 2.319281 
1 1 1   19   28    3 o   44.358   1.2180   19.773   0.7411   19.311   1.7142   20.125   1.3056   43.887   1.9529   44.828   1.4562 -0.9410629 2.436077 
1 1 1   19   28    4 o   27.484   1.4131   7.5199   0.5066   7.8152   1.3332   7.3390   0.8172   27.900   2.3893   27.069   1.5094 0.8308430 2.826168 
1 1 1   19   28    5 o   20.352   2.1915   4.1225   0.6196   4.6234   1.4346   3.7417   1.0906   21.416   3.3494   19.288   2.8270 2.127712 4.383002 
1 1 1   19   28    6 o   36.762   1.3344   13.442   0.6455   14.051   1.6742   13.059   1.0506   37.416   2.2373   36.109   1.4548 1.306709 2.668735 
1 1 1   19   28    7 o   66.935   1.2780   44.745   1.1935   46.737   2.6726   43.137   2.1565   68.261   1.9577   65.609   1.6435 2.652573 2.556068 
1 1 1   19   28    8 o   35.099   1.6306   12.850   0.7606   9.6614   1.7050   15.418   1.3732   30.983   2.7515   39.215   1.7508 -8.232103 3.261287 
1 1 1   19   28    9 o  114.630   1.5686  132.170   2.5181  129.657   5.4405  134.335   4.6879  113.572   2.3952  115.688   2.0261 -2.116043 3.137173 
1 1 1   19   28   10 o   14.410   2.8524   2.0491   0.6405   3.4038   1.4100   0.9216   1.1735   17.961   4.0256   10.858   4.0422 7.102135 5.704792 
1 1 1   19   28   11 o   45.772   1.3724   20.936   0.8743   21.977   1.9784   20.112   1.5667   46.769   2.1150   44.774   1.7496 1.994682 2.744895 
1 1 1   19   28   12 o   14.523   3.0156   2.1553   0.6920   1.2749   1.4684   2.9399   1.3087   12.377   4.5353   16.668   3.9757 -4.291139 6.031177 
1 1 1   19   28   13 o   34.505   1.7841   11.969   0.8689   11.207   1.6589   12.807   1.8248   33.357   2.4865   35.652   2.5591 -2.295055 3.568172 
1 1 1   19   28   14 o   24.653   2.5513   6.6418   0.7773   4.7155   1.8463   8.0425   1.3425   21.050   4.5158   28.256   2.3755 -7.206484 5.102509 
1 1 1   19   28   15 o   36.931   1.8277   13.591   0.9427   16.014   2.1473   11.695   1.6804   39.812   2.6968   34.051   2.4675 5.761383 3.655322 
1 1 1   19   28   16 o   15.026   3.4034   2.2864   0.8252   1.8831   1.8309   2.6173   1.5022   14.316   5.0819   15.735   4.5286 -1.418941 6.806891 
1 1 1   19   28   17 o   25.785   2.4948   6.7237   0.8995   7.7568   2.0337   5.9044   1.6128   27.513   3.6958   24.056   3.3522 3.457563 4.989604 
1 1 1   19   28   18 o   12.510   2.7677   0.2374   0.7396  -2.4699   1.3025   3.7939   1.7111   6.3003   3.0830   18.721   4.5975 -12.42033 5.535496 
1 1 1   19   28   19 o   98.363   1.5570   97.833   2.1541   97.754   4.0643   97.923   4.5834   98.386   2.0655   98.340   2.3304 0.4624176E-01 3.113991 
1 1 1   19   28   20 o   43.115   1.6644   18.815   1.0116   20.023   2.1535   17.744   1.9077   44.398   2.4252   41.832   2.2802 2.565697 3.328772 
1 1 1   19   28   21 o   25.139   2.6587   6.2916   0.8827   9.4863   2.3101   4.3162   1.4285   30.176   3.8278   20.102   3.6910 10.07402 5.317466 
1 1 1   19   28   22 o   23.049   2.9100   5.5315   0.9107   4.1963   1.5667   7.3851   2.1750   19.627   4.1223   26.471   4.1083 -6.843887 5.819924 
1 1 1   19   28   23 o   24.814   2.7460   6.4781   0.9626   6.2116   1.8586   6.7645   1.9968   24.304   3.8235   25.324   3.9425 -1.019499 5.492095 
1 1 1   19   28   24 o   18.978   3.6205   4.1271   0.9951   4.3284   1.8954   3.9045   2.0951   19.524   4.8659   18.431   5.3623 1.093126 7.240921 
1 1 1   19   28   25 o   15.534   3.5605   2.5588   0.9709   3.8461   1.8186   1.0844   2.0828   18.314   4.8769   12.754   5.1890 5.560070 7.121081 
1 1 1   19   28   26 o   28.369   2.9612   8.7052   1.1860   9.0317   2.4760   8.4050   2.2764   28.822   4.2954   27.915   4.0773 0.9068584 5.922376 
1 1 1   19   28   27 o   12.037   3.8817  -0.5402   1.3630  -0.2120   2.1627  -1.0998   3.6864   10.983   4.8817   13.092   6.0364 -2.109751 7.763360 
1 1 1   19   28   28 o   32.655   2.4610   11.774   1.0665   13.640   1.9046   9.4003   2.4238   36.166   2.6332   29.144   4.1583 7.022058 4.921916 
1 1 1   19   28   29 o   26.997   3.0957   8.2703   1.1454   10.214   2.5498   6.6847   2.0797   30.079   4.2384   23.915   4.5132 6.164713 6.191329 
1 1 1   19   28   30 o   11.379   3.6235  -0.5066   1.2695   1.0936   2.5313  -2.1166   2.5467   12.913   5.5195   9.8464   4.6961 3.066168 7.246996 
1 1 1   19   28   31 o   20.968   3.4312   5.4424   1.0057   6.4020   1.9446   4.4145   2.0828   23.355   4.3256   18.580   5.3275 4.774828 6.862486 
1 1 1   19   29    0 o   46.458   2.1841   22.695   0.8487   20.042   3.7540   23.470   1.0967   44.491   4.2188   48.424   1.1324 -3.933109 4.368140 
1 1 1   19   29    1 o   67.306   1.0336   44.059   0.9381   53.017   2.4023   38.320   1.5391   72.742   1.6512   61.869   1.2438 10.87287 2.067285 
1 1 1   19   29    2 o   35.057   1.1695   12.396   0.5436   11.916   1.3517   12.718   0.9093   34.472   1.9605   35.642   1.2756 -1.169132 2.338989 
1 1 1   19   29    3 o   51.815   1.1410   26.234   0.8000   30.898   2.0214   23.178   1.3240   55.519   1.8204   48.111   1.3760 7.408531 2.281978 
1 1 1   19   29    4 o   63.531   1.1366   39.653   0.9981   47.290   2.3777   34.127   1.7203   68.691   1.7307   58.371   1.4736 10.32011 2.273115 
1 1 1   19   29    5 f   28.727   1.5490   8.2512   0.6030   8.4787   1.4623   8.0916   1.0260   29.045   2.5172   28.409   1.8058 0.6362286 3.097981 
1 1 1   19   29    6 f   42.855   1.2744   18.562   0.7515   17.283   1.6927   19.584   1.3517   41.500   2.0394   44.210   1.5287 -2.710087 2.548702 
1 1 1   19   29    7 o   78.275   1.2460   61.788   1.3427   58.746   3.0443   64.189   2.4023   76.512   1.9895   80.038   1.5007 -3.526794 2.492019 
1 1 1   19   29    8 o  125.745   1.5908  158.366   2.7765  163.341   6.3099  154.457   4.9582  127.441   2.4756  124.049   1.9985 3.391182 3.181601 
1 1 1   19   29    9 o   33.839   1.6441   11.522   0.7856   10.740   1.5636   12.313   1.5790   32.678   2.3925   35.000   2.2557 -2.322247 3.288207 
1 1 1   19   29   10 o   40.468   1.5985   16.823   0.8467   14.850   2.0920   18.165   1.4223   38.381   2.7254   42.555   1.6712 -4.174549 3.196921 
1 1 1   19   29   11 o   49.039   1.3176   23.823   0.8981   27.267   2.0828   21.212   1.5790   52.099   1.9989   45.979   1.7171 6.119865 2.635135 
1 1 1   19   29   12 o   51.902   1.4374   26.758   1.0290   29.494   2.4299   24.748   1.7848   54.150   2.2437   49.654   1.7973 4.496071 2.874788 
1 1 1   19   29   13 o   28.274   2.0749   8.0841   0.8294   8.4081   1.6742   7.7660   1.6435   28.839   2.9028   27.709   2.9656 1.129532 4.149820 
1 1 1   19   29   14 o   37.975   1.9539   14.536   1.0383   15.084   2.2917   14.082   1.8985   38.596   2.9688   37.355   2.5412 1.241356 3.907885 
1 1 1   19   29   15 o   30.923   2.1101   9.5518   0.9054   11.028   2.1166   8.4480   1.5821   32.948   3.2121   28.899   2.7373 4.049053 4.220180 
1 1 1   19   29   16 o   44.085   1.7467   19.458   1.0797   22.908   2.3992   16.635   1.9630   47.594   2.5205   40.575   2.4190 7.018749 3.493490 
1 1 1   19   29   17 o   21.087   3.0936   4.7461   0.9085   5.8091   1.8094   3.6741   1.8248   23.765   3.8069   18.409   4.8773 5.356323 6.187148 
1 1 1   19   29   18 o   24.585   2.8811   6.3642   0.9706   7.6339   2.0244   5.1947   1.8647   27.204   3.7208   21.965   4.4000 5.239317 5.762287 
1 1 1   19   29   19 o   21.934   2.7305   5.0680   0.8181   5.0780   1.7879   5.0596   1.5084   21.701   4.2717   22.167   3.4023 -0.4663239 5.460998 
1 1 1   19   29   20 o   11.697   3.5547   0.1122   1.0592  -0.1352   2.2364   0.3348   2.0122   11.661   5.0888   11.734   4.9646 -0.7250595E-01 7.109383 
1 1 1   19   29   21 o   16.554   3.8791   2.9060   1.0766   2.2057   2.2180   3.5666   2.0920   15.198   5.5734   17.910   5.3970 -2.712358 7.758224 
1 1 1   19   29   22 o   17.295   3.4079   3.2234   0.9322   1.4899   1.7879   5.1118   1.9476   13.129   4.9665   21.461   4.6680 -8.331959 6.815854 
1 1 1   19   29   23 o   11.481   3.4521   0.3636   0.9364   0.8755   2.3009   0.0123   1.5790   12.987   5.3910   9.9737   4.3133 3.013591 6.904150 
1 1 1   19   29   24 o   15.142   4.3697   1.7583   1.2276   1.2380   1.7572   2.9645   4.0735   12.441   4.8687   17.842   7.2577 -5.400994 8.739426 
1 1 1   19   29   25 o   12.751   4.1195  -0.6192   1.5071  -0.3994   2.3470  -1.0138   4.2117   11.306   5.0537   14.196   6.5070 -2.890541 8.238956 
1 1 1   19   29   26 o   14.889   3.5466   1.5124   1.1613   4.4544   2.0306  -2.4177   2.7126   19.464   5.1396   10.315   4.8886 9.149422 7.093221 
1 1 1   19   29   27 o   11.995   3.6936   0.2809   1.1862   0.8755   2.3316  -0.3348   2.4146   12.642   5.3464   11.348   5.0978 1.294280 7.387259 
1 1 1   19   29   28 o   43.440   2.1576   20.059   1.3249   20.509   2.7126   19.630   2.5897   43.882   3.0907   42.999   3.0114 0.8836365 4.315219 
1 1 1   19   29   29 o   30.535   2.9832   10.670   1.1542   9.6123   2.8140   11.406   1.9569   28.284   5.1664   32.787   2.9842 -4.503370 5.966320 
1 1 1   19   29   30 o   24.990   3.1688   7.4293   1.0162   6.5741   2.4699   8.0271   1.7265   22.709   5.4906   27.271   3.1654 -4.561567 6.337669 
1 1 1   19   29   31 o   19.308   4.0578   4.8120   1.1603   7.1915   2.8907   3.2164   1.9384   22.751   6.1897   15.866   5.2489 6.885021 8.115574 
1 1 1   19   30    0 o   22.191   3.2784   4.0915   0.2206   6.4604   3.2655   3.9199   0.2365   24.585   6.5296   19.796   0.5975 4.789095 6.556883 
1 1 1   19   30    1 o   28.738   1.0562   8.1767   0.4132   8.8781   1.0076   7.6892   0.7004   29.763   1.6927   27.712   1.2637 2.050863 2.112414 
1 1 1   19   30    2 f  115.236   1.3935  133.072   2.2484  134.830   4.9152  131.589   4.1441  115.909   2.1203  114.563   1.8087 1.345985 2.786901 
1 1 1   19   30    3 o   84.072   1.1709   70.443   1.3818   76.622   3.0382   65.289   2.5344   87.425   1.7376   80.720   1.5699 6.705315 2.341752 
1 1 1   19   30    4 o   19.000   2.4124   4.0656   0.5608   2.4791   1.4039   5.1210   0.9339   15.413   4.3595   22.588   2.0672 -7.175728 4.824748 
1 1 1   19   30    5 o   29.866   1.4795   8.9412   0.6147   9.0808   1.3793   8.8289   1.1090   30.064   2.2940   29.667   1.8690 0.3966446 2.959000 
1 1 1   19   30    6 o   77.856   1.3191   60.399   1.4105   63.765   3.3331   57.929   2.4453   79.692   2.0913   76.020   1.6083 3.672104 2.638199 
1 1 1   19   30    7 o   54.249   1.2554   28.893   0.9213   33.251   2.3163   26.014   1.5299   57.550   2.0124   50.947   1.5014 6.602604 2.510778 
1 1 1   19   30    8 o   34.142   1.6732   12.027   0.7772   8.3589   1.5636   15.652   1.5452   28.801   2.7146   39.483   1.9568 -10.68247 3.346350 
1 1 1   19   30    9 o   86.046   1.3703   74.594   1.6418   71.866   3.6065   76.874   3.0136   84.559   2.1326   87.532   1.7214 -2.973640 2.740648 
1 1 1   19   30   10 o   21.744   2.7195   4.9740   0.8015   3.8093   1.6343   6.0948   1.5729   18.943   4.3950   24.544   3.2041 -5.601307 5.439022 
1 1 1   19   30   11 o   16.812   3.2553   2.9505   0.7758   3.2379   1.8678   2.7464   1.3271   17.521   5.0520   16.104   4.1068 1.416676 6.510632 
1 1 1   19   30   12 o   38.619   1.5340   15.164   0.8248   12.220   1.6589   18.076   1.6404   34.827   2.3816   42.411   1.9340 -7.583405 3.067959 
1 1 1   19   30   13 o   33.493   1.8699   11.344   0.8831   10.976   1.8248   11.689   1.7111   32.950   2.7690   34.036   2.5137 -1.085430 3.739779 
1 1 1   19   30   14 o   12.042   3.1547   1.0633   0.7448   0.2734   1.5084   1.8340   1.4715   10.415   4.3467   13.669   4.5732 -3.253821 6.309331 
1 1 1   19   30   15 o   74.706   1.5191   55.526   1.5851   65.821   3.6096   47.465   2.8262   80.774   2.2344   68.638   2.0588 12.13570 3.038266 
1 1 1   19   30   16 o   23.563   2.7814   5.8078   0.8882   7.7691   1.9200   4.1195   1.6527   27.549   3.4847   19.578   4.3360 7.971394 5.562747 
1 1 1   19   30   17 o   46.787   1.6319   22.134   1.0789   20.923   2.0982   23.415   2.2211   45.471   2.3071   48.102   2.3087 -2.630688 3.263876 
1 1 1   19   30   18 o   32.171   2.1135   10.584   0.9602   10.743   1.8739   10.417   1.9692   32.442   2.8881   31.901   3.0864 0.5413742 4.226903 
1 1 1   19   30   19 o   22.178   3.4402   5.4590   1.0443   4.8660   2.2518   5.9720   1.9476   20.843   5.3699   23.514   4.3015 -2.670813 6.880321 
1 1 1   19   30   20 o   14.082   3.8079   1.4804   1.1065   0.3164   2.3040   2.5559   2.1289   12.370   5.2761   15.793   5.4921 -3.422095 7.615850 
1 1 1   19   30   21 o   42.638   1.8366   18.487   1.1015   21.430   2.3777   15.947   2.0521   45.783   2.5967   39.493   2.5980 6.289845 3.673264 
1 1 1   19   30   22 o   27.602   2.6457   8.0601   1.0038   8.4388   1.8033   7.5848   2.2641   28.531   3.1602   26.673   4.2442 1.858633 5.291459 
1 1 1   19   30   23 o   37.884   2.1765   14.929   1.1650   15.809   2.3501   14.064   2.3101   39.022   3.0112   36.745   3.1435 2.277122 4.353033 
1 1 1   19   30   24 o   11.192   3.7106  -1.0232   1.1308  -1.3855   1.6282  -0.1997   3.7018   8.3007   3.8905   14.083   6.3196 -5.782172 7.421107 
1 1 1   19   30   25 o   12.191   3.3910   0.1547   1.0371  -2.7187   2.2426   2.6266   1.9292   8.9732   4.3099   15.409   5.2364 -6.435534 6.781956 
1 1 1   19   30   26 o   33.985   2.3774   12.202   1.1302   11.139   2.0398   13.523   2.5344   32.469   3.1411   35.500   3.5696 -3.030167 4.754869 
1 1 1   19   30   27 o   13.280   4.0675   0.0031   1.5269   2.1258   2.4791  -3.4007   3.9752   14.608   5.7642   11.953   5.7404 2.654604 8.135000 
1 1 1   19   30   28 o   19.783   4.2322   5.0985   1.3247   3.7386   2.6327   6.4758   2.6665   17.145   6.0931   22.422   5.8755 -5.276960 8.464437 
1 1 1   19   30   29 o   17.662   3.6658   3.9260   1.0004   3.1580   2.2764   4.5281   1.7848   15.928   5.6652   19.396   4.6536 -3.467457 7.331526 
1 1 1   19   30   30 o   13.040   3.6304   1.5966   1.0151   0.6482   2.4576   2.2641   1.7295   12.169   5.3222   13.911   4.9391 -1.741803 7.260892 
1 1 1   19   31    0 o   54.832   2.4418   30.031   1.8740   25.080   3.3823   36.182   4.2025   49.832   3.3937   59.833   3.5119 -10.00098 4.883669 
1 1 1   19   31    1 o   21.533   3.1360   6.8337   0.4155   0.9554   3.0013   7.7783   0.4823   15.185   6.2120   27.880   0.8649 -12.69507 6.271976 
1 1 1   19   31    2 o   19.934   1.4151   4.0543   0.3697   3.6864   0.9216   4.3008   0.6175   19.150   2.4062   20.718   1.4902 -1.567331 2.830285 
1 1 1   19   31    3 o   24.501   1.4103   5.8601   0.4615   6.8966   1.2012   5.2132   0.7496   26.198   2.2924   22.804   1.6435 3.394279 2.820668 
1 1 1   19   31    4 o   25.477   1.6480   6.3339   0.5457   7.3513   1.4930   5.7477   0.8602   27.016   2.7632   23.938   1.7966 3.078058 3.295912 
1 1 1   19   31    5 o   35.892   1.2730   12.603   0.6117   14.641   1.5790   11.314   0.9984   38.183   2.0677   33.600   1.4857 4.583328 2.546094 
1 1 1   19   31    6 o   79.223   1.3978   63.674   1.5225   57.929   3.4068   68.315   2.7525   75.912   2.2439   82.533   1.6675 -6.621468 2.795690 
1 1 1   19   31    7 o   92.012   1.4001   85.092   1.8104   84.028   3.8554   86.034   3.4130   91.443   2.1081   92.581   1.8432 -1.138374 2.800272 
1 1 1   19   31    8 o   69.003   1.2763   47.439   1.2201   50.789   2.8201   44.885   2.1504   71.107   1.9830   66.898   1.6072 4.209602 2.552529 
1 1 1   19   31    9 o   56.394   1.4133   31.930   1.1220   32.299   2.3839   31.602   2.1197   56.688   2.1026   56.100   1.8892 0.5879517 2.826657 
1 1 1   19   31   10 o   33.747   1.8268   11.598   0.8349   10.774   1.9569   12.211   1.4561   32.643   2.9974   34.851   2.0891 -2.208046 3.653557 
1 1 1   19   31   11 o   41.934   1.4569   17.509   0.8364   18.902   2.0060   16.512   1.4346   43.319   2.3154   40.549   1.7690 2.770149 2.913836 
1 1 1   19   31   12 o   11.566   3.5223   0.0504   0.9695   0.1843   1.5452  -0.1751   2.6020   10.383   4.3698   12.748   5.5254 -2.364960 7.044512 
1 1 1   19   31   13 o   37.724   1.7925   14.302   0.9500   15.498   2.0767   13.293   1.7510   39.153   2.6520   36.294   2.4123 2.858902 3.584995 
1 1 1   19   31   14 o   20.407   2.7768   4.3588   0.7836   5.3023   1.6343   3.4898   1.5053   22.767   3.5891   18.047   4.2381 4.719955 5.553658 
1 1 1   19   31   15 o   40.342   1.7793   16.074   0.9909   20.152   2.3839   13.173   1.6957   44.582   2.6736   36.101   2.3486 8.481289 3.558639 
1 1 1   19   31   16 o   38.413   1.7334   14.881   0.9376   16.706   2.0183   13.299   1.7510   40.594   2.4860   36.233   2.4164 4.361473 3.466826 
1 1 1   19   31   17 o   61.201   1.5387   37.837   1.3284   39.156   2.7955   36.643   2.5313   62.193   2.2475   60.210   2.1021 1.982891 3.077313 
1 1 1   19   31   18 o   17.153   3.4912   2.7586   1.1297   5.2531   1.7725  -1.6251   3.1150   22.073   4.1673   12.233   5.6025 9.840325 6.982399 
1 1 1   19   31   19 o   48.857   1.8690   24.372   1.2902   25.270   2.5620   23.461   2.5989   49.790   2.5729   47.924   2.7115 1.866001 3.737918 
1 1 1   19   31   20 o   39.717   2.0511   16.305   1.1277   15.286   2.4945   17.145   2.0582   38.445   3.2442   40.988   2.5108 -2.543137 4.102294 
1 1 1   19   31   21 o   14.295   3.5801   1.8995   0.9327   0.8479   1.7295   3.1304   2.0244   11.780   4.7535   16.810   5.3547 -5.030897 7.160196 
1 1 1   19   31   22 o   10.948   3.2270   0.3931   0.8173  -0.2580   1.4316   1.2595   1.9046   9.0980   4.0168   12.798   5.0517 -3.699770 6.454036 
1 1 1   19   31   23 o   20.582   3.4693   4.8966   1.0149   3.6741   2.3747   5.8091   1.7725   17.802   5.8095   23.361   3.7938 -5.559130 6.938557 
1 1 1   19   31   24 o   13.859   3.7622   1.7531   1.0363   1.9968   1.9046   1.4623   2.2733   14.079   5.1646   13.638   5.4720 0.4411001 7.524327 
1 1 1   19   31   25 o   21.875   3.7188   5.6690   1.1648   7.8766   2.4760   3.7079   2.1995   26.122   4.9197   17.628   5.5781 8.494890 7.437587 
1 1 1   19   31   26 o   10.877   3.3536   0.1592   0.9652   0.3379   2.0490   0.0000   1.8248   11.360   4.9132   10.394   4.5657 0.9659710 6.707142 
1 1 1   19   31   27 o   12.591   4.0402  -0.1780   1.4315  -1.4316   2.3316   1.8155   3.7079   9.9685   4.6692   15.213   6.5947 -5.244135 8.080356 
1 1 1   19   31   28 o   18.670   4.1080   4.4460   1.2543   3.0536   2.5958   5.7477   2.4269   16.003   6.0010   21.338   5.6116 -5.335545 8.215950 
1 1 1   19   31   29 o   24.843   3.1522   7.2918   1.0644   5.5173   2.1166   9.0870   2.1412   21.090   5.0725   28.596   3.7438 -7.506063 6.304444 
1 1 1   19   31   30 o   11.961   3.4018   0.8349   0.9960  -1.2104   2.3654   2.3224   1.7203   10.011   4.6915   13.911   4.9272 -3.899796 6.803548 
1 1 1   19   32    0 o   40.870   3.3161   17.095   1.9054   17.802   3.6465   16.322   3.9905   41.814   4.3603   39.926   4.9974 1.888332 6.632225 
1 1 1   19   32    1 o   32.942   3.6888   10.954   1.5035   9.9778   2.3316   12.727   4.2332   31.378   3.7154   34.506   6.3737 -3.127953 7.377549 
1 1 1   19   32    2 o   73.709   1.7288   53.151   1.3764   58.362   4.8415   51.081   1.9231   76.012   3.1847   71.407   1.3466 4.605324 3.457656 
1 1 1   19   32    3 o   46.207   1.0717   21.317   0.6884   22.192   1.5606   20.625   1.2319   47.042   1.6587   45.372   1.3575 1.669765 2.143399 
1 1 1   19   32    4 o   23.445   1.5799   5.7311   0.4709   4.7278   1.1950   6.3836   0.7772   21.655   2.7592   25.234   1.5400 -3.578423 3.159845 
1 1 1   19   32    5 o   37.096   1.3730   13.901   0.6669   13.449   1.7019   14.193   1.0967   36.563   2.3273   37.629   1.4573 -1.065746 2.745943 
1 1 1   19   32    6 o   40.001   1.4793   15.356   0.8014   21.338   2.0675   11.569   1.3087   46.061   2.2443   33.942   1.9278 12.11949 2.958580 
1 1 1   19   32    7 o   39.846   1.4232   15.983   0.7933   15.563   1.7172   16.343   1.4746   39.342   2.1824   40.349   1.8272 -1.006962 2.846367 
1 1 1   19   32    8 o   36.717   1.6882   13.837   0.8395   11.879   1.9077   15.375   1.4991   34.309   2.7802   39.126   1.9158 -4.817032 3.376342 
1 1 1   19   32    9 o   34.599   1.6853   11.795   0.8048   14.337   1.9323   9.9809   1.3793   37.704   2.5625   31.495   2.1898 6.209072 3.370668 
1 1 1   19   32   10 o   38.560   1.6611   14.811   0.8961   17.378   2.0214   12.767   1.6097   41.516   2.4345   35.604   2.2606 5.911377 3.322173 
1 1 1   19   32   11 f   50.285   1.4036   24.702   0.9651   30.760   2.3962   20.616   1.6159   55.270   2.1677   45.299   1.7836 9.971474 2.807120 
1 1 1   19   32   12 o   43.203   1.5138   18.842   0.9077   18.441   2.0275   19.166   1.6435   42.751   2.3713   43.655   1.8824 -0.9045105 3.027631 
1 1 1   19   32   13 o   27.515   2.2479   7.6247   0.8652   9.3942   1.9323   6.1901   1.5667   30.373   3.1809   24.656   3.1772 5.717474 4.495819 
1 1 1   19   32   14 o   45.628   1.7147   21.035   1.1053   22.275   2.2917   19.879   2.1350   46.923   2.4420   44.334   2.4079 2.588440 3.429481 
1 1 1   19   32   15 o   39.783   1.9660   15.885   1.0914   18.690   2.4975   13.707   1.9384   42.828   2.9158   36.739   2.6381 6.088535 3.932094 
1 1 1   19   32   16 o   66.650   1.5487   44.950   1.4582   48.006   2.9553   41.973   2.8785   68.903   2.1445   64.397   2.2349 4.505775 3.097383 
1 1 1   19   32   17 o   16.472   3.4146   2.9382   0.8348   3.0751   1.9139   2.8324   1.4807   16.817   5.1813   16.126   4.4488 0.6900902 6.829170 
1 1 1   19   32   18 o   15.200   3.5100   2.4140   0.8794   2.8754   1.7111   1.9261   1.8094   16.256   4.8774   14.144   5.0488 2.112634 7.019953 
1 1 1   19   32   19 o   24.948   3.1006   6.6600   1.0413   7.0164   2.4146   6.3898   1.8309   25.155   4.9764   24.741   3.7001 0.4142666 6.201226 
1 1 1   19   32   20 o   15.098   3.2892   2.3576   0.8403   0.6789   2.2211   3.3792   1.3517   12.603   5.2680   17.594   3.9401 -4.991018 6.578404 
1 1 1   19   32   21 o   49.810   1.8966   25.538   1.3247   25.900   2.4791   25.123   2.8447   50.296   2.4645   49.325   2.8836 0.9717979 3.793291 
1 1 1   19   32   22 o   43.533   1.8852   19.853   1.1221   17.019   2.4760   22.201   2.0521   40.436   3.0616   46.629   2.2004 -6.192524 3.770351 
1 1 1   19   32   23 o   27.099   3.1727   8.0339   1.2120   8.6139   2.5805   7.5203   2.2856   27.948   4.6165   26.250   4.3535 1.698647 6.345464 
1 1 1   19   32   24 o   32.153   2.1829   10.846   0.9898   11.145   1.9200   10.528   2.0429   32.681   2.9375   31.625   3.2298 1.055641 4.365813 
1 1 1   19   32   25 o   12.578   4.0335  -0.3182   1.4766   0.0338   2.3992  -0.8817   3.8400   11.739   5.1894   13.417   6.1763 -1.677576 8.066988 
1 1 1   19   32   26 o   13.962   3.7050   1.5661   1.1252   3.1212   1.8125  -0.9800   2.9676   16.169   5.0545   11.755   5.4184 4.413435 7.409915 
1 1 1   19   32   27 o   10.983   3.3574   0.0444   1.0083  -1.3793   2.2395   1.2104   1.8340   9.8121   4.5924   12.153   4.8988 -2.341011 6.714743 
1 1 1   19   32   28 o   14.582   4.1197   2.1388   1.3279   0.8387   2.6604   3.4345   2.6511   12.756   5.5584   16.408   6.0820 -3.652319 8.239358 
1 1 1   19   32   29 o   11.928   3.6105   0.8254   1.0487   0.2765   1.8094   1.5821   2.4945   10.480   4.5753   13.377   5.5866 -2.896776 7.221050 
1 1 1   19   33    0 o   16.161   4.6263   1.3190   1.6245   0.7803   2.9706   1.9692   3.5850   14.839   6.1405   17.483   6.9214 -2.644031 9.252622 
1 1 1   19   33    1 o   58.802   2.7304   34.783   2.2487   28.929   4.0796   41.973   5.0104   53.356   3.8230   64.248   3.8993 -10.89214 5.460764 
1 1 1   19   33    2 f   19.068   4.8108   3.3282   1.6567   4.0520   3.0689   2.4791   3.6004   19.980   6.6044   18.155   6.9968 1.824966 9.621514 
1 1 1   19   33    3 o   48.306   0.9526   23.450   0.6481   21.332   1.3087   25.528   1.2841   46.134   1.4183   50.479   1.2719 -4.345348 1.905113 
1 1 1   19   33    4 o   40.632   1.2505   16.769   0.6869   15.369   1.6097   17.811   1.1981   39.109   2.0580   42.155   1.4210 -3.045937 2.500942 
1 1 1   19   33    5 o   45.241   1.2941   20.472   0.8106   21.172   1.8586   19.931   1.4377   45.905   2.0243   44.578   1.6126 1.327541 2.588119 
1 1 1   19   33    6 o   14.231   3.1807   1.7244   0.8281   3.0996   1.3087  -0.6451   2.2548   17.119   3.9070   11.343   5.0203 5.775825 6.361450 
1 1 1   19   33    7 o   76.700   1.3011   59.200   1.3674   58.279   3.1795   59.895   2.3992   76.128   2.0883   77.272   1.5525 -1.144379 2.602112 
1 1 1   19   33    8 o   39.873   1.4908   16.248   0.7982   14.574   1.8831   17.480   1.3855   38.016   2.4768   41.730   1.6600 -3.714172 2.981646 
1 1 1   19   33    9 o   36.315   1.7066   13.082   0.8431   14.675   2.0767   11.993   1.4193   38.105   2.7250   34.526   2.0553 3.578518 3.413184 
1 1 1   19   33   10 f   55.127   1.4456   29.955   1.1020   36.225   2.6266   25.424   1.8985   59.969   2.1899   50.286   1.8877 9.682884 2.891233 
1 1 1   19   33   11 o   21.175   2.4596   4.6995   0.7056   3.9414   1.4653   5.4036   1.3609   19.272   3.9378   23.078   2.9484 -3.805967 4.919262 
1 1 1   19   33   12 o   21.702   2.5136   4.8741   0.7413   5.0411   1.6650   4.7401   1.3363   21.823   3.9608   21.581   3.0960 0.2414017 5.027259 
1 1 1   19   33   13 o   47.368   1.6767   22.744   1.0689   22.383   2.5928   22.997   1.8186   46.953   2.7610   47.782   1.9030 -0.8291283 3.353328 
1 1 1   19   33   14 o   26.131   2.9066   7.6718   0.9343   5.1855   2.2211   9.4771   1.6128   21.716   5.1792   30.546   2.6400 -8.829788 5.813239 
1 1 1   19   33   15 o   18.072   3.5239   3.5789   0.9611   2.4576   2.0306   4.5865   1.8248   15.616   5.3703   20.528   4.5642 -4.911798 7.047787 
1 1 1   19   33   16 o   26.686   2.5294   7.2744   0.9427   8.7583   2.1473   6.1133   1.6804   29.048   3.6962   24.325   3.4540 4.722960 5.058859 
1 1 1   19   33   17 o   11.773   3.3052   0.7557   0.8402  -0.0369   1.5852   1.6497   1.7879   10.008   4.3249   13.537   4.9993 -3.528910 6.610406 
1 1 1   19   33   18 o   9.3857   3.0680  -1.3443   0.9372  -0.4608   1.5329  -2.7341   2.4115   9.2019   4.0995   9.5696   4.5655 -0.3676910 6.135939 
1 1 1   19   33   19 o   59.610   1.7529   36.382   1.4687   34.535   3.0720   38.074   2.8140   58.071   2.6450   61.149   2.3009 -3.078129 3.505746 
1 1 1   19   33   20 o   30.497   2.3983   9.6481   1.0080   10.208   2.3531   9.2283   1.7633   31.110   3.7820   29.884   2.9502 1.225786 4.796576 
1 1 1   19   33   21 o   13.667   3.6134   1.7123   0.9578   2.2825   1.8678   1.1121   1.9661   14.712   5.1416   12.622   5.0785 2.090848 7.226880 
1 1 1   19   33   22 o   13.303   4.0709   0.5112   1.3789   0.9984   2.3040  -0.2150   3.4345   12.991   5.3936   13.615   6.0990 -0.6245470 8.141809 
1 1 1   19   33   23 o   22.097   3.2668   5.3075   1.0135   8.8781   2.4299   2.7525   1.7388   28.581   4.2510   15.612   4.9614 12.96871 6.533506 
1 1 1   19   33   24 o   27.728   2.6447   8.4006   1.0112   9.4679   1.9016   7.1885   2.1596   29.918   3.1780   25.537   4.2284 4.380617 5.289467 
1 1 1   19   33   25 o   32.820   2.7279   11.650   1.2534   14.282   2.7802   9.4894   2.2825   36.174   3.8428   29.467   3.8730 6.706747 5.455896 
1 1 1   19   33   26 o   19.637   3.9086   4.8690   1.2646   7.4527   2.4914   2.2057   2.5682   24.693   5.2073   14.582   5.8304 10.11070 7.817265 
1 1 1   19   33   27 o   14.337   4.1159   1.7355   1.2931   2.5498   1.8893  -0.0307   4.0980   14.714   5.1684   13.961   6.4072 0.7529335 8.231884 
1 1 1   19   33   28 o   13.722   4.1366   1.0605   1.4527   2.3194   2.1811  -1.4500   4.3499   14.289   5.4619   13.155   6.2140 1.133345 8.273198 
1 1 1   19   33   29 o   14.347   3.9693   2.3706   1.1708   1.4746   2.1627   3.4283   2.5528   12.675   5.2418   16.018   5.9621 -3.343062 7.938669 
1 1 1   19   34    0 o   57.627   2.8771   33.848   2.3358   29.645   4.5404   38.302   4.8107   53.903   4.2117   61.351   3.9207 -7.448402 5.754104 
1 1 1   19   34    1 o   11.784   3.7887  -1.2050   1.2773  -0.9585   2.0675  -1.6036   3.3423   10.444   4.7030   13.125   5.9412 -2.680835 7.577352 
1 1 1   19   34    2 o   47.898   3.1412   23.695   2.0943   28.370   4.1841   19.010   4.1933   52.785   3.9633   43.011   4.8746 9.773464 6.282493 
1 1 1   19   34    3 o   15.537   4.4500   0.7359   1.6132   2.6235   2.9645  -1.5176   3.5389   17.444   6.4383   13.630   6.1447 3.813600 8.899959 
1 1 1   19   34    4 o   99.739   1.3283   99.995   1.8714   95.886   3.7786  104.027   3.7079   97.695   1.9339  101.784   1.8215 -4.089294 2.656602 
1 1 1   19   34    5 o   21.412   1.6882   4.4624   0.4940   5.8245   1.2349   3.5543   0.8233   24.030   2.5696   18.794   2.1904 5.236277 3.376451 
1 1 1   19   34    6 o   20.310   2.1711   4.0596   0.5948   4.8845   1.5206   3.5297   0.9769   21.920   3.4686   18.700   2.6120 3.219971 4.342152 
1 1 1   19   34    7 o   25.948   1.8834   6.7876   0.6412   6.8628   1.6527   6.7400   1.0476   26.009   3.1772   25.886   2.0234 0.1239014 3.766792 
1 1 1   19   34    8 o   27.784   1.8469   7.5452   0.6979   9.5201   1.7633   6.2515   1.1551   30.666   2.8751   24.903   2.3191 5.762590 3.693852 
1 1 1   19   34    9 o   17.718   2.7183   3.2343   0.6365   4.0059   1.6005   2.7249   1.0568   19.374   4.2467   16.063   3.3944 3.310862 5.436532 
1 1 1   19   34   10 o   45.068   1.4922   20.582   0.9316   19.473   2.0675   21.492   1.6957   43.914   2.3540   46.222   1.8344 -2.307770 2.984301 
1 1 1   19   34   11 o   41.950   1.6094   17.580   0.9413   19.824   2.1504   15.833   1.6742   44.277   2.4284   39.623   2.1127 4.653316 3.218760 
1 1 1   19   34   12 o   43.295   1.7154   19.076   1.0064   18.346   2.3839   19.609   1.7418   42.486   2.8055   44.103   1.9747 -1.617050 3.430760 
1 1 1   19   34   13 o   20.464   2.9374   4.4624   0.8335   3.8369   1.7111   5.0565   1.6251   18.779   4.5885   22.148   3.6687 -3.368311 5.874890 
1 1 1   19   34   14 o   39.955   1.9035   15.910   1.0446   18.868   2.5375   13.839   1.7756   42.974   2.9524   36.936   2.4036 6.037113 3.807065 
1 1 1   19   34   15 o   39.591   1.9849   16.023   1.1074   15.934   2.3224   16.103   2.1166   39.444   2.9440   39.738   2.6632 -0.2938919 3.969856 
1 1 1   19   34   16 o   35.727   2.1015   13.071   1.0426   13.259   2.3501   12.921   1.8739   35.862   3.2766   35.592   2.6325 0.2701302 4.203082 
1 1 1   19   34   17 o   13.606   3.8510   1.0875   1.1190   1.8708   1.7603  -0.2796   3.0720   13.912   4.9784   13.300   5.8767 0.6115036 7.701965 
1 1 1   19   34   18 f   20.073   3.2660   4.4860   0.9589   6.2546   1.8831   2.6511   1.9538   24.395   3.8597   15.752   5.2696 8.643135 6.531962 
1 1 1   19   34   19 o   33.078   2.4853   11.425   1.1574   13.160   2.4392   9.8580   2.2026   35.496   3.4359   30.660   3.5920 4.835340 4.970638 
1 1 1   19   34   20 o   15.135   3.8647   2.3582   1.0535   2.4607   2.3255   2.2733   1.9261   15.512   5.7051   14.757   5.2150 0.7556744 7.729465 
1 1 1   19   34   21 o   16.836   3.3122   3.2312   0.8245   2.7587   1.6804   3.6864   1.6189   15.641   4.8623   18.031   4.4991 -2.389647 6.624424 
1 1 1   19   34   22 o   19.961   3.6557   4.6776   1.1380   2.2088   2.3439   7.0072   2.2118   14.967   5.6793   24.955   4.6045 -9.988053 7.311388 
1 1 1   19   34   23 o   10.566   3.5848  -2.4155   1.3543  -2.8662   2.1811  -1.6773   3.5727   8.6325   4.1708   12.500   5.8315 -3.867356 7.169510 
1 1 1   19   34   24 o   38.364   2.1807   15.589   1.1796   14.251   2.3562   16.930   2.3624   36.621   3.2170   40.107   2.9451 -3.485531 4.361483 
1 1 1   19   34   25 o   12.253   3.6759   0.5037   1.1686  -1.0752   2.3747   2.0337   2.3009   10.393   4.8119   14.114   5.5584 -3.721299 7.351896 
1 1 1   19   34   26 o   13.680   3.6621   1.6131   1.0774  -0.2028   2.3071   3.2041   2.0214   11.128   4.9915   16.232   5.3600 -5.103666 7.324253 
1 1 1   19   34   27 o   14.769   3.8244   2.1290   1.1129   0.0860   1.9569   4.8230   2.5805   10.594   4.6843   18.944   6.0466 -8.350306 7.648790 
1 1 1   19   34   28 o   13.913   4.2039   1.5914   1.3768   1.9845   2.0244   0.7557   4.3039   13.469   5.2350   14.356   6.5792 -0.8874941 8.407838 
1 1 1   19   35    0 o   17.836   4.9960   1.6470   1.9196  -0.4301   3.5144   4.1472   4.2301   14.560   6.3663   21.113   7.7014 -6.552574 9.992051 
1 1 1   19   35    1 o   32.307   4.3349   11.212   1.8986   11.873   3.4529   10.405   4.2179   33.886   5.0949   30.728   7.0148 3.158258 8.669779 
1 1 1   19   35    2 o   20.658   4.9995   4.0958   1.7882   2.3439   3.2840   6.1901   3.9260   17.414   6.6888   23.903   7.4324 -6.489002 9.999004 
1 1 1   19   35    3 o   59.150   2.5682   35.677   2.0924   36.053   3.7140   35.193   4.7923   59.647   3.1134   58.652   4.0854 0.9944191 5.136456 
1 1 1   19   35    4 o   42.299   2.4089   19.554   0.8365   15.836   3.6587   20.656   1.0844   39.195   4.6674   45.403   1.1942 -6.208347 4.817740 
1 1 1   19   35    5 o   30.284   1.4139   9.3733   0.5877   8.0210   1.2872   10.509   1.0813   28.215   2.2810   32.352   1.6712 -4.137663 2.827713 
1 1 1   19   35    6 o   39.289   1.3712   15.415   0.7427   16.361   1.7388   14.709   1.2964   40.308   2.1568   38.269   1.6938 2.038879 2.742397 
1 1 1   19   35    7 o   41.572   1.4566   17.496   0.8319   16.681   1.8985   18.131   1.4807   40.666   2.3343   42.478   1.7429 -1.811745 2.913174 
1 1 1   19   35    8 o   27.024   2.0896   7.5259   0.7775   6.4051   1.6804   8.4910   1.4469   25.065   3.3520   28.983   2.4961 -3.917797 4.179284 
1 1 1   19   35    9 o   68.121   1.4887   46.268   1.3998   50.918   3.2963   42.836   2.4330   71.003   2.3212   65.239   1.8647 5.763870 2.977442 
1 1 1   19   35   10 o   17.099   3.4485   3.1452   0.8838   2.5835   1.9599   3.6065   1.6097   15.913   5.2779   18.284   4.4400 -2.371576 6.897092 
1 1 1   19   35   11 o   18.532   3.0493   3.7500   0.7832   2.7679   1.9046   4.4360   1.3302   16.234   5.1961   20.831   3.1927 -4.597620 6.098655 
1 1 1   19   35   12 o   15.666   3.9227   2.0578   1.1863   3.5021   2.0091  -0.0246   2.8969   17.934   5.2619   13.399   5.8191 4.534898 7.845310 
1 1 1   19   35   13 o   42.639   1.8754   18.435   1.0988   19.074   2.5743   17.959   1.9169   43.182   2.9808   42.097   2.2768 1.084274 3.750871 
1 1 1   19   35   14 o   18.154   3.9788   3.2291   1.3328   5.6125   2.2518  -0.2273   3.2655   22.480   5.1211   13.829   6.0909 8.651235 7.957646 
1 1 1   19   35   15 o   31.605   2.4937   10.365   1.0939   10.205   2.4422   10.494   1.9814   31.259   3.9064   31.951   3.1008 -0.6913052 4.987462 
1 1 1   19   35   16 o   11.980   3.4706   0.3182   1.0132  -1.2872   2.1811   1.7111   1.8924   10.182   4.6736   13.777   5.1321 -3.594646 6.941293 
1 1 1   19   35   17 o   15.654   3.4256   2.6115   0.7939   2.6173   2.1842   2.6081   1.2472   15.864   5.5586   15.443   4.0051 0.4202147 6.851192 
1 1 1   19   35   18 f   26.620   2.4591   7.4251   0.9221   7.9473   1.8125   6.8843   1.8770   27.639   3.2788   25.601   3.6659 2.038374 4.918271 
1 1 1   19   35   19 o   13.433   3.7620   1.3987   1.0665   1.0660   2.2733   1.6927   2.0091   13.140   5.3961   13.726   5.2435 -0.5857687 7.524079 
1 1 1   19   35   20 o   18.262   4.0684   3.4586   1.4281   6.0365   2.3501  -0.5345   3.6403   22.791   5.2588   13.732   6.2091 9.059438 8.136841 
1 1 1   19   35   21 o   13.788   3.8445   1.6199   1.1018   1.6589   2.2364   1.5821   2.1719   13.899   5.4779   13.677   5.3958 0.2220240 7.689099 
1 1 1   19   35   22 o   16.926   3.7199   3.2412   1.0933   1.2995   2.4484   4.8077   1.9753   13.551   5.5883   20.300   4.9115 -6.749018 7.439852 
1 1 1   19   35   23 f   14.652   3.5814   2.0274   1.0501  -0.2120   2.3132   3.8891   1.9231   11.266   5.0271   18.038   5.1023 -6.771219 7.162813 
1 1 1   19   35   24 o   14.572   3.8823   2.2737   1.1038   2.6849   1.9876   1.7603   2.4822   15.176   5.3040   13.967   5.6708 1.208776 7.764656 
1 1 1   19   35   25 o   14.663   3.9313   2.2730   1.1595   1.3271   2.5375   3.0689   2.1350   13.384   5.6146   15.943   5.5043 -2.558725 7.862621 
1 1 1   19   35   26 f   13.077   4.2469   0.0616   1.6457   0.2304   2.5590  -0.2427   4.6111   11.925   5.3050   14.230   6.6334 -2.305559 8.493809 
1 1 1   19   35   27 o   12.422   3.6766   1.1254   1.0905   0.4915   2.1012   1.8094   2.2671   11.363   4.9457   13.481   5.4415 -2.118798 7.353201 
1 1 1   19   36    0 f   27.313   4.0190   8.5053   1.5071   11.628   2.6911   4.5312   3.4253   33.714   3.9910   20.911   6.9773 12.80382 8.038095 
1 1 1   19   36    1 o   20.724   4.4058   4.2540   1.5849   6.7092   2.5037   0.0184   4.3192   24.990   5.1831   16.459   7.1260 8.531595 8.811633 
1 1 1   19   36    2 o   58.527   2.8114   35.252   2.2923   37.352   4.2701   32.818   4.9490   60.562   3.5254   56.491   4.3803 4.071419 5.622757 
1 1 1   19   36    3 o   22.535   4.4764   5.3771   1.6844   8.4449   3.0044   1.4623   3.8339   27.977   5.5669   17.093   7.0115 10.88399 8.952751 
1 1 1   19   36    4 o   19.939   4.4158   3.6884   1.5093   7.2806   3.3976   0.8172   2.7156   25.644   6.5900   14.235   5.8794 11.40907 8.831500 
1 1 1   19   36    5 o   22.495   1.4595   5.0682   0.4514   5.2992   1.0598   4.8968   0.7864   22.919   2.3121   22.071   1.7816 0.8481236 2.918933 
1 1 1   19   36    6 o   53.652   1.2472   28.620   0.9296   31.967   2.1504   26.072   1.6374   56.359   1.9078   50.945   1.6070 5.414074 2.494401 
1 1 1   19   36    7 o   25.179   2.0748   6.4861   0.6887   6.2239   1.7265   6.6601   1.1459   24.669   3.4993   25.689   2.2303 -1.020094 4.149611 
1 1 1   19   36    8 o   40.877   1.6790   17.055   0.9338   15.833   2.1627   17.983   1.6435   39.503   2.7374   42.251   1.9449 -2.748138 3.357954 
1 1 1   19   36    9 o   15.489   3.1082   2.4229   0.6870   3.6618   1.7664   1.6343   1.1244   18.358   4.7689   12.620   3.9876 5.737990 6.216333 
1 1 1   19   36   10 o   27.774   2.2615   8.0896   0.8320   6.8567   1.9692   8.9917   1.4408   25.759   3.8222   29.788   2.4184 -4.028728 4.523025 
1 1 1   19   36   11 o   28.282   2.3658   8.2052   0.8567   8.2514   2.2948   8.1777   1.3670   28.166   4.0737   28.398   2.4069 -0.2326183 4.731610 
1 1 1   19   36   12 o   21.375   3.0354   4.8573   0.8672   5.7723   2.0459   4.1841   1.5053   23.023   4.6060   19.728   3.9546 3.295376 6.070809 
1 1 1   19   36   13 o   24.345   2.9088   6.2293   0.9539   6.8383   2.2333   5.7754   1.6650   25.068   4.6285   23.623   3.5242 1.445377 5.817513 
1 1 1   19   36   14 o   13.780   3.6165   1.6942   0.9378   1.5053   2.0797   1.8493   1.7080   13.735   5.3127   13.824   4.9083 -0.8845806E-01 7.233004 
1 1 1   19   36   15 o   21.747   3.2685   5.1489   0.9646   6.2300   2.1811   4.2916   1.7295   23.761   4.7576   19.734   4.4831 4.027517 6.537064 
1 1 1   19   36   16 o   23.311   3.2961   5.9520   1.0256   6.4788   2.4054   5.5603   1.7879   23.987   5.1619   22.635   4.1002 1.352076 6.592180 
1 1 1   19   36   17 o   16.373   3.8713   2.8771   1.0653   3.7663   2.2487   2.0767   2.0244   18.179   5.6194   14.568   5.3264 3.610332 7.742629 
1 1 1   19   36   18 o   22.738   3.1292   5.8052   0.9634   4.6019   2.0890   6.8352   1.7879   19.982   5.1838   25.494   3.5065 -5.511570 6.258414 
1 1 1   19   36   19 o   16.292   3.9886   2.5846   1.2232   3.9352   1.8616  -0.0031   3.5666   18.498   4.9380   14.087   6.2651 4.410846 7.977174 
1 1 1   19   36   20 o   41.714   2.1060   18.392   1.2126   15.262   2.5559   21.218   2.3071   38.057   3.3580   45.370   2.5425 -7.312668 4.211928 
1 1 1   19   36   21 o   16.856   4.0665   3.2933   1.1685   2.9460   2.3808   3.6280   2.2948   16.202   5.7906   17.510   5.7110 -1.307751 8.133071 
1 1 1   19   36   22 o   26.059   3.3266   7.9888   1.1363   6.2331   2.5651   9.3850   2.0398   22.502   5.6925   29.616   3.4438 -7.113747 6.653145 
1 1 1   19   36   23 o   15.557   3.8883   2.7397   1.0938   1.8801   2.7034   3.3239   1.8371   14.453   5.9012   16.662   5.0648 -2.208553 7.776667 
1 1 1   19   36   24 o   12.738   4.1435  -0.0941   1.4771   0.1843   2.1658  -0.6912   4.6449   11.259   4.9597   14.217   6.6390 -2.957727 8.287046 
1 1 1   19   36   25 o   20.279   4.0371   5.3127   1.2112   5.9812   2.4822   4.6756   2.3654   21.571   5.6762   18.987   5.7423 2.584377 8.074243 
1 1 1   19   36   26 o   10.560   3.6196  -2.4319   1.4548  -2.3316   2.2825  -2.6081   4.0120   9.0563   4.3494   12.064   5.7870 -3.007211 7.239247 
1 1 1   19   36   27 o   11.391   3.7993  -0.4540   1.2560  -0.1812   1.7510  -1.1459   4.4421   9.6562   4.3394   13.127   6.2376 -3.470505 7.598590 
1 1 1   19   37    0 o   41.337   3.2574   17.643   1.9002   16.027   3.6403   19.409   3.9752   39.354   4.6251   43.320   4.5882 -3.965614 6.514792 
1 1 1   19   37    1 o   28.620   4.6772   9.2472   1.9200   11.901   3.4683   5.9566   4.3008   33.765   5.1359   23.474   7.8184 10.29093 9.354374 
1 1 1   19   37    2 o   15.767   4.5911   0.7383   1.7274   2.4791   3.0659  -1.5084   3.9567   17.174   6.5016   14.359   6.4840 2.815081 9.182198 
1 1 1   19   37    3 o   18.801   4.2195   3.4889   1.3751   5.6771   2.7064   1.2288   2.7955   22.711   5.9045   14.892   6.0293 7.819265 8.438953 
1 1 1   19   37    4 o   24.246   4.3945   6.5573   1.6209   8.7060   2.7341   3.4283   3.9813   28.917   4.7274   19.575   7.4094 9.342457 8.789044 
1 1 1   19   37    5 o   24.670   4.8698   6.8383   1.8105   8.6231   3.5666   4.9981   3.6772   27.761   6.5265   21.580   7.2293 6.180557 9.739534 
1 1 1   19   37    6 o   13.279   3.6511   1.2149   0.8527   1.4715   1.2012   0.5868   2.9399   12.271   4.1318   14.287   6.0208 -2.016516 7.302197 
1 1 1   19   37    7 o   28.578   1.7252   8.2479   0.6805   8.4480   1.5698   8.0947   1.2012   28.839   2.7216   28.316   2.1210 0.5230656 3.450481 
1 1 1   19   37    8 o   31.520   1.9273   9.8909   0.8283   11.520   2.0459   8.7828   1.3916   33.590   3.0455   29.450   2.3627 4.139584 3.854532 
1 1 1   19   37    9 o   30.865   1.8681   9.6507   0.8041   10.033   1.8002   9.3419   1.4531   31.370   2.8692   30.359   2.3931 1.011284 3.736244 
1 1 1   19   37   10 o   24.051   2.2326   5.8931   0.7536   7.0625   1.6435   4.9029   1.3916   26.245   3.1311   21.858   3.1833 4.386820 4.465147 
1 1 1   19   37   11 o   11.797   2.8908   0.6874   0.7334  -1.3763   1.5176   2.6173   1.4193   8.0607   3.7740   15.533   4.3799 -7.472711 5.781588 
1 1 1   19   37   12 f   34.289   1.9401   12.068   0.9265   11.363   2.0122   12.669   1.7172   33.280   3.0231   35.298   2.4325 -2.017830 3.880229 
1 1 1   19   37   13 o   25.028   2.7334   6.6763   0.9323   7.7752   1.8555   5.5665   1.8739   27.410   3.3847   22.646   4.2931 4.763569 5.466893 
1 1 1   19   37   14 o   18.318   3.4291   3.7217   0.8917   3.9137   2.0183   3.5697   1.5974   18.659   5.2108   17.976   4.4591 0.6829453 6.858233 
1 1 1   19   37   15 o   12.782   3.4399   0.6408   1.0177  -2.0552   2.4299   2.5835   1.7510   10.109   4.7405   15.456   4.9857 -5.347239 6.879703 
1 1 1   19   37   16 f   21.196   3.2952   5.0095   0.9600   5.5910   2.0183   4.4820   1.8309   22.389   4.6613   20.003   4.6590 2.385979 6.590452 
1 1 1   19   37   17 o   23.582   3.3515   6.4580   1.1003   3.4038   2.2364   9.4157   2.1658   17.297   5.6379   29.867   3.6256 -12.57026 6.703070 
1 1 1   19   37   18 o   34.933   2.3793   12.834   1.1708   12.780   2.4607   12.884   2.2333   34.771   3.5384   35.095   3.1819 -0.3233299 4.758629 
1 1 1   19   37   19 o   18.975   3.6047   4.1923   1.0391   2.5897   2.0890   5.7784   2.0675   15.426   5.4330   22.523   4.7391 -7.096996 7.209463 
1 1 1   19   37   20 o   15.949   4.0123   2.7810   1.1622   1.9968   2.5375   3.4437   2.1443   14.752   5.8284   17.147   5.5158 -2.394837 8.024612 
1 1 1   19   37   21 f   19.450   4.0777   4.6871   1.2164   4.0550   2.6204   5.2347   2.2702   18.118   6.1028   20.782   5.4099 -2.664648 8.155435 
1 1 1   19   37   22 o   13.680   4.2240   0.9658   1.3720   0.6328   2.0951   1.5974   3.9752   11.823   5.0366   15.538   6.7825 -3.715021 8.448055 
1 1 1   19   37   23 o   15.480   3.9704   2.7196   1.1495   4.2086   2.4945   1.4469   2.1320   18.028   5.9543   12.932   5.2538 5.096500 7.940768 
1 1 1   19   37   24 o   23.104   3.8655   6.5524   1.2496   4.4267   2.2211   9.2866   2.8570   18.709   5.5455   27.499   5.3867 -8.790499 7.731026 
1 1 1   19   37   25 o   14.353   3.9429   2.2815   1.1279   2.2886   2.7095   2.2764   1.9323   14.630   5.9307   14.076   5.1975 0.5536785 7.885867 
1 1 1   19   37   26 o   16.003   4.2705   3.2957   1.2812   2.8170   2.1719   3.9844   3.1242   15.049   5.5156   16.956   6.5212 -1.906647 8.540962 
1 1 1   19   38    0 o   29.550   4.3645   9.7005   1.7035   10.515   2.8662   8.5064   4.1994   31.824   4.5032   27.276   7.4779 4.547979 8.729096 
1 1 1   19   38    1 o   21.360   5.1786   4.8082   1.8889   5.1763   3.5267   4.3837   4.0673   21.798   7.0798   20.921   7.5595 0.8773899 10.35713 
1 1 1   19   38    2 o   69.809   2.5825   48.708   2.4808   60.967   6.0365   40.154   4.2117   76.936   3.9230   62.682   3.3596 14.25443 5.165000 
1 1 1   19   38    3 o   66.380   2.8616   45.501   2.6857   46.762   5.4651   44.283   5.2808   67.276   4.0617   65.483   4.0321 1.792358 5.723249 
1 1 1   19   38    4 o   17.581   4.9721   1.2866   1.9370  -1.5698   3.3731   5.1395   4.5496   12.995   5.9112   22.168   7.9966 -9.172423 9.944246 
1 1 1   19   38    5 o   42.810   3.5521   19.104   2.0981   17.397   3.6372   21.430   4.9582   40.822   4.4550   44.799   5.5339 -3.976761 7.104288 
1 1 1   19   38    6 o   17.951   3.7174   3.0520   0.6895   2.9829   0.8571   3.3362   3.5267   17.148   2.4990   18.754   7.0022 -1.605782 7.434764 
1 1 1   19   38    7 o   59.218   1.3343   35.299   1.1114   36.462   2.3869   34.287   2.0797   60.101   1.9858   58.334   1.7826 1.767315 2.668518 
1 1 1   19   38    8 o   15.487   2.9206   2.6084   0.6705   1.7940   1.4715   3.2901   1.2319   13.433   4.5732   17.540   3.6340 -4.106774 5.841218 
1 1 1   19   38    9 o   29.044   2.0785   8.8099   0.8173   7.4711   1.8432   9.8765   1.4684   26.900   3.4261   31.188   2.3541 -4.288874 4.156902 
1 1 1   19   38   10 o   12.871   3.3294   1.4686   0.7811   1.1612   1.8985   1.6835   1.3271   12.810   5.0476   12.931   4.3430 -0.1213932 6.658863 
1 1 1   19   38   11 o   27.387   2.4338   7.7604   0.9288   7.7722   2.0582   7.7506   1.6927   27.315   3.7676   27.460   3.0821 -0.1445618 4.867674 
1 1 1   19   38   12 o   13.738   3.5070   1.7734   0.8585   1.5882   2.0982   1.9016   1.4531   13.875   5.3426   13.600   4.5445 0.2750959 7.013924 
1 1 1   19   38   13 o   13.766   3.9736   1.0468   1.2101   1.7265   1.9692  -0.0369   3.1396   13.896   5.2235   13.637   5.9894 0.2591734 7.947217 
1 1 1   19   38   14 o   16.555   3.0817   2.7418   0.8527   5.5757   1.8708   0.3686   1.5667   22.570   4.2992   10.540   4.4163 12.02922 6.163365 
1 1 1   19   38   15 o   9.9341   3.2579  -1.9853   1.0572  -3.6342   1.8186   0.3041   2.5252   7.2008   3.5465   12.667   5.4661 -5.466532 6.515813 
1 1 1   19   38   16 o   17.362   3.5506   3.1291   1.1384   5.6555   1.9814  -0.2826   2.6757   22.477   4.5666   12.246   5.4383 10.23075 7.101298 
1 1 1   19   38   17 o   12.038   3.3248  -0.1404   1.0425  -3.8830   2.4945   2.5467   1.7910   8.8864   4.3316   15.189   5.0453 -6.302470 6.649663 
1 1 1   19   38   18 o   14.942   3.8430   1.9495   1.1256   4.0858   2.4576   0.1444   2.0767   18.539   5.8992   11.344   4.9268 7.195280 7.685954 
1 1 1   19   38   19 o   11.424   3.5303   0.0997   1.0769   0.0645   2.0613   0.1382   2.2548   11.161   4.8778   11.687   5.1049 -0.5266447 7.060668 
1 1 1   19   38   20 o   32.500   2.2462   11.162   0.9903   11.302   2.3685   11.062   1.7019   32.380   3.6574   32.620   2.6087 -0.2394485 4.492384 
1 1 1   19   38   21 o   12.389   3.7066   0.5404   1.1704  -0.8325   2.3562   1.8954   2.3255   10.687   4.8852   14.092   5.5758 -3.405133 7.413145 
1 1 1   19   38   22 o   14.141   3.7084   1.9727   1.0444   0.4854   1.9692   3.6526   2.2241   11.234   4.8370   17.048   5.6224 -5.814173 7.416749 
1 1 1   19   38   23 o   12.473   3.8344   0.6379   1.2568   0.7311   2.6358   0.5530   2.4023   12.772   5.5489   12.174   5.2933 0.5984001 7.668700 
1 1 1   19   38   24 o   10.120   3.2616  -0.4923   0.9840  -1.0813   1.6927   0.3256   2.3501   8.5836   4.0081   11.657   5.1465 -3.073084 6.523182 
1 1 1   19   38   25 o   26.355   3.8244   8.6277   1.3444   7.3052   2.3163   10.457   3.2041   24.423   4.9147   28.287   5.8608 -3.864090 7.648740 
1 1 1   19   39    0 o   37.297   4.3619   14.948   2.2183   11.741   3.8922   19.197   5.1579   32.486   6.2124   42.108   6.1245 -9.622303 8.723786 
1 1 1   19   39    1 o   17.935   4.7704   2.4003   1.7617  -0.1229   3.4468   5.0381   3.6035   14.441   6.3096   21.430   7.1565 -6.988746 9.540775 
1 1 1   19   39    2 o   24.840   4.3782   7.0683   1.5922   9.3051   2.9891   4.5189   3.4068   29.198   5.3153   20.482   6.9585 8.715590 8.756330 
1 1 1   19   39    3 o   23.289   4.3118   6.1001   1.6021   8.5954   2.5928   2.0644   4.1933   28.645   4.5257   17.934   7.3406 10.71134 8.623547 
1 1 1   19   39    4 o   17.013   4.4565   0.8660   1.8046   5.0504   2.9829  -5.5419   4.5681   21.230   6.4539   12.796   6.1472 8.434260 8.912960 
1 1 1   19   39    5 o   18.272   4.8810   2.9258   1.7829   1.3732   3.7478   4.3346   3.4007   16.462   6.8597   20.082   6.9455 -3.619354 9.761959 
1 1 1   19   39    6 o   30.458   4.8090   11.227   2.0503   14.411   3.5113   6.7584   4.9275   36.868   4.7620   24.048   8.3563 12.81968 9.617939 
1 1 1   19   39    7 o   12.843   2.7794   1.5715   0.5612   2.8324   1.3793   0.7066   0.9462   16.136   4.2246   9.5504   3.6129 6.585747 5.558776 
1 1 1   19   39    8 o   11.331   3.0653   0.6751   0.7061  -1.2042   2.2641   1.5268   1.0260   10.537   4.8064   12.125   3.8055 -1.588101 6.130508 
1 1 1   19   39    9 o   16.105   3.6149   2.1451   1.1557   4.5158   1.8616  -1.7357   3.0474   20.246   4.6864   11.964   5.5053 8.281898 7.229828 
1 1 1   19   39   10 o   28.612   2.1545   8.2347   0.7972   9.2283   2.1719   7.6585   1.2595   29.773   3.6475   27.452   2.2941 2.320885 4.308912 
1 1 1   19   39   11 o   34.206   1.8734   11.813   0.8626   12.856   2.1565   11.118   1.4377   35.322   3.0527   33.089   2.1725 2.233215 3.746795 
1 1 1   19   39   12 o   13.258   3.4410   1.4594   0.8401   2.7341   2.0337   0.5622   1.4316   15.984   5.3763   10.532   4.2964 5.451219 6.882080 
1 1 1   19   39   13 o   22.838   2.9631   5.6294   0.9108   6.5403   2.0675   4.9121   1.6282   24.415   4.3940   21.261   3.9764 3.154758 5.926148 
1 1 1   19   39   14 o   13.984   3.7737   1.7477   1.0130   1.7388   2.4392   1.7541   1.7326   14.481   5.7165   13.488   4.9279 0.9931698 7.547411 
1 1 1   19   39   15 o   11.945   3.4744   0.7937   0.9419   0.5990   2.0552   0.9585   1.7388   11.994   5.0431   11.897   4.7805 0.9644699E-01 6.948829 
1 1 1   19   39   16 o   11.834   3.2632   0.5973   0.8425  -0.8817   1.4776   2.5590   1.9599   8.3695   3.8437   15.299   5.2746 -6.929094 6.526487 
1 1 1   19   39   17 o   15.481   3.8255   2.5711   1.0471   1.8309   2.0521   3.3423   2.1381   13.941   5.3070   17.020   5.5112 -3.079178 7.650960 
1 1 1   19   39   18 o   19.931   4.2462   4.6604   1.5425   7.2499   2.5590   0.7311   3.8830   24.829   5.3081   15.033   6.6291 9.796526 8.492398 
1 1 1   19   39   19 o   13.058   3.8070   1.1630   1.1408   0.5376   2.6450   1.6374   2.0060   12.789   5.5573   13.327   5.2047 -0.5382032 7.613921 
1 1 1   19   39   20 o   18.966   3.8323   4.4097   1.0969   3.6004   2.2456   5.1825   2.1443   17.194   5.6495   20.737   5.1798 -3.543388 7.664687 
1 1 1   19   39   21 f   23.387   3.8673   6.8090   1.2768   9.2590   2.7494   4.6848   2.3839   27.674   5.1596   19.100   5.7623 8.574594 7.734678 
1 1 1   19   39   22 o   13.470   4.1401   0.3106   1.5366   2.0705   2.3685  -2.9399   4.3745   14.273   5.6335   12.667   6.0682 1.605918 8.280102 
1 1 1   19   39   23 o   15.758   4.2304   2.7793   1.3999   0.8172   2.8723   4.6449   2.7310   13.024   5.7245   18.492   6.2302 -5.468410 8.460794 
1 1 1   19   39   24 o   25.530   3.5536   8.0072   1.2510   9.1115   2.4392   6.8444   2.5682   28.089   4.3419   22.972   5.6268 5.117065 7.107203 
1 1 1   19   40    0 o   13.062   4.1169  -1.3054   1.6178  -3.6680   3.4806   0.7465   3.0228   11.616   5.5204   14.508   6.1090 -2.892399 8.233802 
1 1 1   19   40    1 o   15.074   4.3907   0.8635   1.5540   2.6972   3.3239  -0.7465   2.9184   17.505   6.7278   12.642   5.6437 4.862807 8.781430 
1 1 1   19   40    2 o   18.417   5.1744   2.7543   2.0052   3.1396   3.5912   2.2671   4.5404   18.393   7.0150   18.442   7.6084 -0.4875755E-01 10.34879 
1 1 1   19   40    3 o   30.469   4.8558   10.760   2.0336   10.254   3.8001   11.342   4.3745   29.865   6.5413   31.073   7.1782 -1.208395 9.711609 
1 1 1   19   40    4 o   31.096   4.8883   11.569   2.1785   15.458   4.0673   7.0840   4.6909   37.824   5.3767   24.367   8.1653 13.45664 9.776522 
1 1 1   19   40    5 o   42.325   3.6494   19.295   2.1645   19.907   4.0796   18.604   4.6111   43.286   4.7124   41.364   5.5738 1.922211 7.298892 
1 1 1   19   40    6 o   44.391   4.1973   22.479   2.4096   28.155   4.5558   16.106   5.1149   51.655   4.4098   37.128   7.1431 14.52682 8.394656 
1 1 1   19   40    7 o   10.892   3.5971  -0.7657   0.9498  -0.3502   1.2657  -2.0152   3.8062   8.4652   3.7521   13.319   6.1383 -4.854240 7.194263 
1 1 1   19   40    8 o   12.008   3.0673   1.2976   0.6374   1.6097   1.6282   1.0967   1.0476   13.163   4.7802   10.854   3.8449 2.309089 6.134622 
1 1 1   19   40    9 o   32.104   1.7302   10.654   0.7563   9.4802   1.7172   11.578   1.3517   30.399   2.8245   33.809   1.9990 -3.409540 3.460341 
1 1 1   19   40   10 o   32.668   1.8418   10.933   0.8470   10.614   1.7725   11.225   1.6220   32.167   2.7552   33.169   2.4451 -1.002014 3.683690 
1 1 1   19   40   11 o   31.770   2.1747   10.421   0.9716   12.174   2.0398   8.8258   1.8555   34.355   2.9687   29.186   3.1787 5.168837 4.349460 
1 1 1   19   40   12 o   31.077   2.1618   10.090   0.9299   7.4926   1.8033   12.856   1.9200   26.796   3.3648   35.359   2.7150 -8.562445 4.323556 
1 1 1   19   40   13 o   13.425   3.5592   1.5374   0.9525   0.5437   2.1535   2.3255   1.7080   12.148   5.1377   14.702   4.9271 -2.554379 7.118459 
1 1 1   19   40   14 o   18.518   3.6597   3.8154   0.9634   5.2439   2.3992   2.8570   1.6097   21.098   5.5938   15.938   4.7204 5.160146 7.319347 
1 1 1   19   40   15 o   14.135   3.7491   1.9053   1.0064   2.6358   2.2579   1.3179   1.8155   15.644   5.6344   12.627   4.9473 3.017538 7.498159 
1 1 1   19   40   16 o   16.180   3.8113   2.8256   1.0960   1.3394   2.3286   4.1472   2.0705   13.535   5.4935   18.824   5.2845 -5.289150 7.622626 
1 1 1   19   40   17 o   12.533   3.4815   1.1918   0.9315   0.3564   1.8801   2.0122   1.8463   11.111   4.7534   13.955   5.0882 -2.843852 6.963060 
1 1 1   19   40   18 o   23.930   3.6899   6.8155   1.2059   6.7922   2.6296   6.8352   2.2272   23.563   5.6455   24.297   4.7527 -0.7342262 7.379713 
1 1 1   19   40   19 o   21.355   4.0544   5.6713   1.2529   6.5157   2.6296   4.9029   2.3931   22.882   5.7488   19.829   5.7187 3.052734 8.108754 
1 1 1   19   40   20 o   11.373   3.5155  -1.4563   1.2964   1.8186   2.1166  -6.6324   3.3454   13.538   5.3313   9.2081   4.5839 4.330395 7.030968 
1 1 1   19   40   21 o   12.197   3.9901  -1.2418   1.6532   0.1536   2.8907  -3.1058   3.8615   12.584   5.6172   11.810   5.6683 0.7736244 7.980129 
1 1 1   19   40   22 o   16.087   4.3630   3.2309   1.3944   3.3792   2.8662   3.0904   2.7156   16.330   6.2557   15.844   6.0835 0.4855890 8.725963 
1 1 1   19   40   23 o   15.143   4.1532   2.6347   1.2860   3.7908   2.7279   1.6036   2.4330   16.913   6.1831   13.373   5.5468 3.540545 8.306477 
1 1 1   19   41    0 o   15.264   4.3658   1.2243   1.4472  -0.2796   2.4914   3.3085   3.4529   12.111   5.3272   18.418   6.9183 -6.307124 8.731670 
1 1 1   19   41    1 o   20.050   5.0033   4.1985   1.8215   5.3791   3.0996   2.5160   4.4175   21.649   6.5786   18.450   7.5402 3.198137 10.00662 
1 1 1   19   41    2 o   11.153   3.8209  -4.7779   1.7689  -3.6250   2.9614  -6.4881   4.3930   10.399   4.9845   11.907   5.7924 -1.507705 7.641847 
1 1 1   19   41    3 o   18.132   5.1058   2.6530   1.9455   1.5944   3.4959   3.9813   4.3868   16.194   6.6779   20.069   7.7255 -3.874283 10.21165 
1 1 1   19   41    4 o   17.770   4.7697   2.8764   1.6753   4.1902   3.5297   1.6896   3.1887   19.719   7.0504   15.820   6.4259 3.899876 9.539400 
1 1 1   19   41    5 o   14.924   4.7004  -1.1638   2.1059   1.4100   3.8154  -4.3346   4.7002   16.378   6.8783   13.470   6.4080 2.908310 9.400734 
1 1 1   19   41    6 o   25.398   4.6931   7.6040   1.8508   3.7540   3.6864   11.486   3.7171   19.087   7.1526   31.709   6.0781 -12.62178 9.386272 
1 1 1   19   41    7 o   13.158   4.3014  -3.0693   1.9907   0.0829   3.7294  -6.6785   4.2701   14.829   6.5205   11.486   5.6116 3.343575 8.602758 
1 1 1   19   41    8 o   30.991   3.2893   9.8119   0.9451   9.1607   1.2534   11.809   3.8431   30.045   2.0858   31.937   6.2392 -1.891979 6.578637 
1 1 1   19   41    9 o   16.145   3.1615   2.8199   0.7418   3.7263   1.7019   2.1197   1.3148   18.272   4.6454   14.018   4.2896 4.254221 6.323023 
1 1 1   19   41   10 o   11.592   3.6666  -0.7143   1.2558  -1.8278   2.7218   0.2396   2.3316   10.988   5.1122   12.197   5.2576 -1.208297 7.333247 
1 1 1   19   41   11 o   27.621   2.3385   8.1943   0.8689   6.2853   1.8924   9.8150   1.6067   24.334   3.8883   30.907   2.5991 -6.573591 4.677025 
1 1 1   19   41   12 o   26.510   2.9067   7.6428   1.0464   9.5785   2.1873   5.8675   2.0060   30.106   3.6326   22.914   4.5387 7.192099 5.813359 
1 1 1   19   41   13 f   28.539   2.3264   8.5316   0.9372   8.0118   1.7910   9.1023   1.9661   27.650   3.2387   29.428   3.3404 -1.778845 4.652721 
1 1 1   19   41   14 o   15.469   3.6467   2.6540   0.9462   2.1842   2.0337   3.0628   1.7695   14.577   5.3377   16.360   4.9702 -1.783456 7.293415 
1 1 1   19   41   15 o   17.803   4.2694   3.2848   1.4584   5.1548   2.2794  -0.0369   4.0489   20.897   5.4121   14.708   6.6045 6.189031 8.538722 
1 1 1   19   41   16 o   14.998   3.8908   2.1270   1.1769   0.2611   2.8293   3.4560   2.0152   12.889   5.6733   17.106   5.3261 -4.216598 7.781675 
1 1 1   19   41   17 o   16.180   3.7097   2.5294   1.2005  -0.7004   2.5835   5.3330   2.2426   11.347   5.1646   21.013   5.3267 -9.665731 7.419365 
1 1 1   19   41   18 o   21.065   3.6021   5.3150   1.1070   3.0781   2.0736   7.8766   2.3747   16.097   5.4288   26.034   4.7357 -9.937115 7.204113 
1 1 1   19   41   19 o   14.432   3.9232   1.3573   1.3379   4.3776   2.5897  -1.8708   2.7679   18.312   6.0669   10.552   4.9759 7.759472 7.846419 
1 1 1   19   41   20 o   17.093   4.3769   3.1092   1.5985   5.5910   2.7464  -0.3471   3.8246   20.647   6.1760   13.539   6.2037 7.107623 8.753801 
1 1 1   19   41   21 f   28.236   2.6921   8.7390   1.0585   10.601   2.4484   7.3206   1.8647   30.704   3.9871   25.767   3.6184 4.936668 5.384181 
1 1 1   19   41   22 o   16.108   4.0080   2.1315   1.4303   6.6755   2.9460  -2.1565   2.7802   21.963   6.3487   10.252   4.8938 11.71058 8.015920 
1 1 1   19   41   23 o   21.854   4.6070   0.0000   0.0000  ?   ?    5.8307   1.9507  ?   ?    21.854   4.6070      ?      ? 
1 1 1   19   42    0 o   28.108   5.3747   9.8011   2.2962   12.352   4.1134   6.5771   5.1978   32.673   6.5257   23.543   8.5419 9.129896 10.74936 
1 1 1   19   42    1 o   22.993   5.4935   6.2441   2.1219   6.7307   3.6956   5.5880   4.9828   23.747   7.1766   22.239   8.3192 1.507996 10.98696 
1 1 1   19   42    2 o   29.521   4.9994   10.408   2.0613   10.144   4.0120   10.687   4.2394   29.199   6.9591   29.843   7.1795 -0.6440868 9.998700 
1 1 1   19   42    3 o   44.676   3.3661   21.332   2.0868   27.967   4.5404   15.689   3.8615   51.290   4.4262   38.062   5.0727 13.22766 6.732272 
1 1 1   19   42    4 o   17.159   5.1352   1.1233   2.2471   3.2225   3.9967  -1.5729   5.1333   18.582   7.3232   15.737   7.2009 2.844520 10.27039 
1 1 1   19   42    5 o   17.325   5.1292   1.9366   2.0918   1.6067   3.8523   2.3286   4.5773   16.511   6.9218   18.139   7.5711 -1.628067 10.25834 
1 1 1   19   42    6 o   14.036   4.4919  -0.6355   1.7573   0.0399   2.7156  -1.8739   4.9797   12.839   5.6052   15.234   7.0207 -2.394411 8.983797 
1 1 1   19   42    7 o   16.275   4.8969   1.4323   1.6514   0.3564   2.4177   3.7509   5.2101   12.560   5.3823   19.990   8.1822 -7.429899 9.793765 
1 1 1   19   42    8 o   13.695   4.0796   0.7687   1.0216   1.5790   1.2780  -2.4607   5.0934   12.483   4.2619   14.907   6.9578 -2.424521 8.159273 
1 1 1   19   42    9 o   23.811   4.3127   7.1777   1.1725   8.3343   1.4776   2.7341   5.6771   28.483   2.5938   19.139   8.2262 9.344608 8.625403 
1 1 1   19   42   10 o   43.123   1.6785   18.832   0.9945   20.619   2.3685   17.538   1.7142   44.744   2.6467   41.502   2.0652 3.241894 3.357091 
1 1 1   19   42   11 o   12.746   4.0806  -0.6331   1.4674  -1.5452   2.4207   0.7711   3.7263   10.406   4.8336   15.085   6.5759 -4.678576 8.161290 
1 1 1   19   42   12 o   22.508   3.2598   5.5542   0.9691   7.1946   2.4146   4.4544   1.6189   25.048   4.9969   19.969   4.1877 5.079111 6.519671 
1 1 1   19   42   13 o   18.438   3.6477   3.8121   1.0552   6.1809   2.3071   1.8155   1.9446   23.101   5.1286   13.776   5.1884 9.324507 7.295319 
1 1 1   19   42   14 o   12.771   3.7537   0.9642   1.1143   0.9001   2.3962   1.0199   2.0828   12.968   5.4488   12.574   5.1645 0.3943272 7.507429 
1 1 1   19   42   15 o   15.700   4.2720   2.3507   1.3659   3.2532   2.1228   0.7219   3.8308   16.612   5.4928   14.788   6.5445 1.823960 8.544073 
1 1 1   19   42   16 o   13.728   4.2758   0.8893   1.2719   0.2150   1.8002   2.5129   4.3346   10.632   4.6019   16.823   7.2079 -6.190730 8.551695 
1 1 1   19   42   17 o   20.064   4.0361   4.9767   1.1778   5.8552   2.7371   4.3131   2.0675   21.331   6.1043   18.796   5.2819 2.535120 8.072261 
1 1 1   19   42   18 o   14.538   3.9257   2.2946   1.1069   3.0904   2.5129   1.6681   1.9784   15.972   5.9212   13.104   5.1561 2.868057 7.851473 
1 1 1   19   42   19 o   19.196   3.8228   4.5897   1.0821   4.4452   2.1658   4.7339   2.1627   18.872   5.4395   19.520   5.3729 -0.6482773 7.645653 
1 1 1   19   42   20 o   11.932   3.7065   0.4331   1.2015   1.0691   2.5682  -0.1260   2.2579   12.892   5.5366   10.972   4.9293 1.919684 7.412983 
1 1 1   19   42   21 o   14.408   3.7965   1.8885   1.2031   4.1380   2.2610  -0.6697   2.5713   17.799   5.6578   11.016   5.0639 6.783025 7.592993 
1 1 1   19   42   22 o   12.403   3.9187   0.3860   1.4219  -0.7987   2.7648   1.6404   2.9276   11.100   5.1596   13.705   5.8995 -2.605497 7.837443 
1 1 1   19   43    0 o   18.631   5.3487   2.8668   2.1754   1.5268   3.9045   4.5527   4.9121   16.488   6.9429   20.774   8.1381 -4.286268 10.69732 
1 1 1   19   43    1 o   14.553   4.7401  -2.0799   2.2042  -4.1257   3.9414   0.5161   5.0012   12.103   5.7891   17.003   7.5074 -4.899979 9.480200 
1 1 1   19   43    2 o   17.353   4.9247   2.5040   1.8220   3.5021   4.0550   1.6896   3.3085   18.882   7.3946   15.825   6.5060 3.057341 9.849305 
1 1 1   19   43    3 o   15.754   4.8133   0.4296   2.0110   2.1350   3.3761  -2.0828   4.9736   16.442   6.6388   15.066   6.9713 1.376079 9.626669 
1 1 1   19   43    4 o   17.660   5.2457   1.9633   2.1965   0.3717   3.9475   3.9598   4.9521   15.323   6.7231   19.997   8.0543 -4.674582 10.49146 
1 1 1   19   43    5 o   19.658   4.7619   3.4539   1.9100  -1.1919   3.8246   8.0886   3.8154   13.751   6.2655   25.565   7.1726 -11.81407 9.523759 
1 1 1   19   43    6 o   19.603   5.2271   2.3824   2.3336  -3.5021   4.4083   9.0010   4.9582   13.174   6.2383   26.032   8.3889 -12.85790 10.45416 
1 1 1   19   43    7 f   30.599   4.2300   10.796   1.7886   13.799   3.9414   8.3005   3.2747   34.914   5.6444   26.285   6.3017 8.629450 8.459905 
1 1 1   19   43    8 o   19.580   5.3934   3.9607   2.2643   5.8276   4.0120   1.5421   5.1978   21.561   7.5356   17.598   7.7181 3.963243 10.78677 
1 1 1   19   43    9 o   26.335   4.5436   8.0953   1.1391   7.9411   1.4469   8.6661   5.3545   27.763   2.6059   24.907   8.7055 2.855717 9.087126 
1 1 1   19   43   10 o   15.677   4.3321   2.2492   1.1775   1.5944   1.7050   3.7110   3.8062   13.002   4.8658   18.351   7.1688 -5.348986 8.664158 
1 1 1   19   43   11 o   14.489   3.2512   2.1218   0.8576   0.3041   1.9722   3.5205   1.5176   11.316   4.8556   17.662   4.3248 -6.346792 6.502325 
1 1 1   19   43   12 o   10.882   3.2824  -0.0755   0.9533  -1.7203   2.2088   1.1735   1.6773   9.6624   4.5292   12.102   4.7521 -2.439148 6.564741 
1 1 1   19   43   13 o   26.910   2.7739   8.0686   0.9833   6.6079   2.1535   9.2959   1.8094   24.061   4.6407   29.760   3.0400 -5.698879 5.547780 
1 1 1   19   43   14 o   34.291   2.5253   12.642   1.2059   12.525   2.6604   12.740   2.2057   33.899   3.9239   34.683   3.1798 -0.7844582 5.050562 
1 1 1   19   43   15 o   10.529   3.2723  -1.3724   1.0932  -4.6080   2.3316   1.4838   2.0582   7.9630   3.9405   13.095   5.2254 -5.132353 6.544609 
1 1 1   19   43   16 o   12.700   3.7129   1.1213   1.0851   1.9323   2.3470   0.4239   2.0183   14.077   5.5915   11.324   4.8866 2.752684 7.425890 
1 1 1   19   43   17 o   30.900   2.6116   10.511   1.1335   11.689   2.2518   9.3174   2.2825   32.839   3.4285   28.961   3.9406 3.877712 5.223300 
1 1 1   19   43   18 o   15.376   4.4390   1.8908   1.6634   3.6987   2.7064  -0.9923   4.3162   17.095   6.1675   13.656   6.3860 3.438441 8.878034 
1 1 1   19   43   19 o   11.383   3.7214  -0.8846   1.3856   0.3809   3.0843  -1.9169   2.5160   12.868   5.7715   9.8992   4.6994 2.968503 7.442765 
1 1 1   19   43   20 o   15.422   3.9990   2.6474   1.2749   4.3346   2.2886   0.5253   2.8785   18.175   5.6793   12.668   5.6315 5.506679 7.998033 
1 1 1   19   43   21 o   10.766   3.5549  -1.0488   1.3325  -1.9354   3.0935  -0.3779   2.3409   10.827   5.1666   10.705   4.8842 0.1214876 7.109858 
1 1 1   19   44    0 o   21.028   5.3238   5.0598   2.1098   6.7000   3.6895   2.8692   4.9275   23.287   7.1978   18.770   7.8462 4.517010 10.64759 
1 1 1   19   44    1 o   14.807   4.8206  -1.5181   2.3085  -0.7834   4.1748  -2.4269   5.1640   14.614   6.6263   15.001   7.0031 -0.3871050 9.641141 
1 1 1   19   44    2 o   15.116   4.7867  -0.1871   2.0901  -0.6175   3.8554   0.3226   4.5650   14.201   6.4073   16.031   7.1132 -1.829853 9.573441 
1 1 1   19   44    3 o   19.764   4.7080   4.1363   1.7941   6.5956   2.9123   0.1905   4.6725   23.509   6.1309   16.020   7.1465 7.489237 9.416012 
1 1 1   19   44    4 o   14.846   4.3813   0.0841   1.6263  -3.0904   2.8570   4.2793   3.7755   10.313   4.9317   19.379   7.2431 -9.066322 8.762640 
1 1 1   19   44    5 o   29.909   4.7913   11.232   1.7933   12.119   2.7034   9.4833   5.3268   33.669   4.0146   26.148   8.7011 7.520645 9.582646 
1 1 1   19   44    6 o   34.793   4.9847   16.361   2.1706   20.097   3.4283   9.9133   5.9167   43.368   3.9527   26.219   9.1523 17.14830 9.969384 
1 1 1   19   44    7 o   16.919   4.7204   2.3849   1.7132   3.7540   2.6143  -0.2181   4.9705   17.964   6.0956   15.875   7.2091 2.088253 9.440762 
1 1 1   19   44    8 o   26.527   4.7853   8.8224   1.7906   8.0210   3.3116   9.7659   3.8984   25.406   6.4924   27.648   7.0317 -2.241261 9.570619 
1 1 1   19   44    9 o   14.958   4.8255  -0.1824   1.9773  -1.2810   3.0628   1.8186   5.5787   12.014   5.5244   17.903   7.9135 -5.888414 9.651052 
1 1 1   19   44   10 o   19.300   4.6883   4.0465   1.2908   4.2056   1.6681   3.5021   5.7078   19.294   4.4161   19.306   8.2715 -0.1168633E-01 9.376533 
1 1 1   19   44   11 o   13.274   4.1197   0.3363   1.3704  -0.6851   2.2149   1.9937   3.5942   10.628   4.8225   15.920   6.6806 -5.291794 8.239335 
1 1 1   19   44   12 o   16.693   3.6832   3.2719   0.9582   3.0628   2.2917   3.4222   1.6466   16.240   5.6934   17.147   4.6743 -0.9069729 7.366436 
1 1 1   19   44   13 o   16.039   3.7754   3.0102   1.0047   2.7402   2.2641   3.2256   1.8063   15.559   5.6383   16.519   5.0224 -0.9600554 7.550808 
1 1 1   19   44   14 f   28.112   2.6660   8.6074   1.0598   8.7122   2.1258   8.5033   2.1135   28.290   3.7572   27.933   3.7832 0.3570156 5.331906 
1 1 1   19   44   15 o   14.806   3.8036   2.5128   1.0184   2.6266   2.3194   2.4238   1.8155   15.132   5.6728   14.481   5.0684 0.6513014 7.607218 
1 1 1   19   44   16 o   13.038   3.8714   1.1812   1.1884   1.8371   2.6849   0.6605   2.1320   14.245   5.8595   11.830   5.0614 2.415052 7.742816 
1 1 1   19   44   17 o   10.325   3.5393  -3.3766   1.5584  -3.9936   2.8508  -2.6327   3.4376   9.3713   4.5800   11.278   5.3972 -1.906642 7.078609 
1 1 1   19   44   18 o   11.967   3.8657  -0.7262   1.4617   0.8387   2.2241  -3.7263   4.2639   12.072   5.1675   11.863   5.7507 0.2094631 7.731304 
1 1 1   19   44   19 o   16.418   4.2551   3.4748   1.2923   4.2639   2.7802   2.7894   2.4146   17.668   6.2632   15.167   5.7616 2.500943 8.510213 
1 1 1   19   45    0 o   28.702   5.0347   10.705   2.1829   13.621   3.7571   6.6601   5.2101   34.780   5.4012   22.625   8.4983 12.15551 10.06940 
1 1 1   19   45    1 o   21.710   4.8236   5.7340   1.7225   7.9688   3.5267   3.6004   3.3669   25.296   6.8164   18.125   6.8269 7.170767 9.647290 
1 1 1   19   45    2 o   16.647   5.1588   0.8258   2.2079  -1.5206   3.6741   4.3592   5.5327   13.060   6.0235   20.233   8.3767 -7.172637 10.31751 
1 1 1   19   45    3 o   18.538   5.4602   3.1391   2.3302   2.0675   4.1441   4.5158   5.3238   16.871   7.1308   20.205   8.2709 -3.334377 10.92043 
1 1 1   19   45    4 o   32.806   4.9779   14.399   2.4985   22.346   4.7647   5.6371   5.2531   44.391   5.3668   21.221   8.3855 23.16912 9.955844 
1 1 1   19   45    5 o   17.348   5.4139   1.6063   2.5545   1.5759   4.4759   1.6466   5.9505   16.627   7.2273   18.069   8.0627 -1.442072 10.82779 
1 1 1   19   45    6 o   26.042   5.8702   9.5077   2.4725   10.297   4.3930   8.4910   5.6555   27.822   7.6573   24.262   8.8995 3.560472 11.74036 
1 1 1   19   45    7 o   23.273   5.8526   7.3496   2.4163   7.5663   4.1656   7.0502   5.7539   23.847   7.6897   22.699   8.8249 1.148731 11.70515 
1 1 1   19   45    8 o   14.350   4.7864  -2.6453   2.5079  -1.6527   4.4943  -3.8984   5.6740   14.159   6.5804   14.540   6.9526 -0.3809586 9.572858 
1 1 1   19   45    9 f   21.709   5.0670   6.0795   1.9665   8.5248   3.6587   3.2379   4.2516   25.582   6.9650   17.836   7.3612 7.746166 10.13404 
1 1 1   19   45   10 o   14.777   4.4162   1.5484   1.1101   1.7295   1.3793   0.8018   5.6863   12.770   4.4227   16.784   7.6454 -4.013866 8.832433 
1 1 1   19   45   11 o   23.028   4.7006   6.4840   1.3141   6.2239   1.7111   7.3451   5.6648   24.060   3.5559   21.996   8.7027 2.064243 9.401120 
1 1 1   19   45   12 o   19.378   5.1898   4.1612   1.3432   2.9092   1.7080   8.7706   6.2884   15.747   4.9034   23.008   9.1484 -7.260642 10.37960 
1 1 1   19   45   13 o   23.496   3.4598   7.1393   1.1268   3.3485   2.7034   9.8488   1.9323   16.617   6.1452   30.374   3.1808 -13.75712 6.919614 
1 1 1   19   45   14 o   13.146   3.7167   1.4108   1.0978   0.1935   2.5160   2.3531   1.9476   11.916   5.2849   14.375   5.2275 -2.458889 7.433496 
1 1 1   19   45   15 o   16.539   3.8634   3.3013   1.0861   2.3316   2.6634   3.9690   1.8340   14.947   5.9504   18.130   4.9290 -3.182934 7.726793 
1 1 1   19   45   16 o   12.293   3.5555   0.9652   1.0457  -0.4577   2.3808   2.0797   1.8647   10.900   4.9604   13.686   5.0953 -2.785938 7.111073 
1 1 1   19   45   17 o   20.713   4.2020   5.6640   1.3282   7.7722   2.8815   3.8615   2.4637   24.262   5.9709   17.163   5.9141 7.099083 8.404064 
1 1 1   19   45   18 o   16.069   4.0718   3.1676   1.1462   4.9306   2.8109   1.9538   1.9354   18.768   6.3207   13.369   5.1350 5.398592 8.143640 
1 1 1   19   46    0 o   25.761   5.8917   8.9912   2.3455   6.8352   3.8953   12.254   5.8952   22.823   7.4407   28.700   9.1371 -5.877195 11.78347 
1 1 1   19   46    1 o   15.659   4.9466  -0.3432   2.3559   2.3716   4.1411  -3.9260   5.4651   17.044   7.1622   14.274   6.8248 2.769690 9.893208 
1 1 1   19   46    2 o   18.602   5.3292   2.9666   2.3723   5.6801   4.1902  -0.5745   5.4682   21.067   7.6669   16.137   7.4040 4.929922 10.65837 
1 1 1   19   46    3 o   15.135   4.6566   0.5514   1.9270  -1.4223   4.0489   2.3439   3.6772   13.676   6.3134   16.594   6.8468 -2.918515 9.313260 
1 1 1   19   46    4 o   13.906   4.6617  -2.9121   2.3826  -2.4361   4.1318  -3.5604   5.6279   13.125   6.1600   14.686   6.9988 -1.560948 9.323499 
1 1 1   19   46    5 o   18.395   5.2023   3.4815   2.1022   1.9722   4.6541   4.7247   3.8339   17.122   7.4049   19.668   7.3092 -2.546164 10.40463 
1 1 1   19   46    6 o   25.139   5.9370   8.2502   2.6448   2.4791   4.5097   16.435   6.3959   17.316   7.3835   32.961   9.2992 -15.64452 11.87391 
1 1 1   19   46    7 o   20.729   5.9216   5.6117   2.6949   3.6864   5.0596   7.8059   5.7661   18.643   7.8794   22.814   8.8417 -4.171534 11.84317 
1 1 1   19   46    8 o   20.635   5.4270   4.4477   1.9882   0.2796   2.9921   12.703   5.9259   13.110   5.7953   28.159   9.1774 -15.04925 10.85399 
1 1 1   19   46    9 o   33.266   5.1944   15.875   2.2235   18.112   3.3946   11.628   6.4451   40.488   4.1920   26.044   9.5056 14.44457 10.38887 
1 1 1   19   46   10 o   29.444   5.9366   13.409   2.7169   15.317   4.7800   10.896   6.2945   33.696   7.2986   25.192   9.3649 8.504509 11.87314 
1 1 1   19   46   11 o   18.452   4.8317   2.9691   1.2879   0.2396   1.7172   11.158   5.1517   10.405   4.4990   26.500   8.5522 -16.09489 9.663363 
1 1 1   19   46   12 o   20.601   5.1216   5.5868   1.5252   4.7770   2.0183   8.0916   6.2423   19.737   5.0833   21.465   8.8929 -1.728827 10.24326 
1 1 1   19   46   13 o   14.058   4.6424   0.1012   1.6265  -1.3271   2.2641   3.7448   5.7754   9.9228   4.6343   18.193   8.0457 -8.270494 9.284890 
1 1 1   19   46   14 o   13.404   4.2658   0.6556   1.4702   0.5100   2.1842   0.9554   4.4974   11.677   5.0617   15.132   6.8678 -3.455017 8.531596 
1 1 1   19   46   15 o   14.223   3.8086   2.2379   1.0343   1.9446   2.6665   2.4238   1.6896   14.140   5.8317   14.305   4.9004 -0.1654787 7.617237 
1 1 1   19   46   16 o   14.340   4.0614   1.9619   1.2951   3.6741   2.7341   0.4209   2.4607   16.745   6.1825   11.936   5.2685 4.809023 8.122861 
1 1 1   19   46   17 o   25.732   3.2348   7.9422   1.1325   6.9151   2.3593   8.8904   2.1780   23.426   5.1740   28.038   3.8841 -4.611797 6.469647 
1 1 1   19   47    0 o   30.377   5.1149   11.913   2.1372   12.454   4.8691   11.489   3.8093   30.242   7.9464   30.511   6.4423 -0.2688751 10.22975 
1 1 1   19   47    1 o   30.342   5.5037   12.858   2.4883   15.833   4.5281   9.2283   5.5235   35.774   6.5747   24.910   8.8283 10.86395 11.00749 
1 1 1   19   47    2 f   18.534   5.6076   3.3010   2.6063   3.1181   4.9060   3.5082   5.5603   18.162   7.7211   18.907   8.1343 -0.7454758 11.21529 
1 1 1   19   47    3 o   17.253   5.2877   2.2294   2.3924   3.0075   4.2701   1.2380   5.4405   17.526   7.3137   16.980   7.6387 0.5461082 10.57549 
1 1 1   19   47    4 o   24.656   5.4338   8.4918   2.0927   8.7275   3.3546   8.1009   5.5634   26.204   6.4385   23.107   8.7551 3.096632 10.86767 
1 1 1   19   47    5 o   19.746   5.5120   4.8106   2.0986   2.8047   3.3208   8.2545   5.7016   16.438   6.6060   23.053   8.8255 -6.615664 11.02400 
1 1 1   19   47    6 o   14.084   4.2302  -0.2879   1.7177   3.4621   3.1304  -4.8476   3.8062   17.182   6.5506   10.986   5.3545 6.195790 8.460499 
1 1 1   19   47    7 o   18.552   5.3593   3.8742   2.3228   5.4159   3.9782   1.7111   5.5818   20.004   7.4433   17.101   7.7127 2.903212 10.71862 
1 1 1   19   47    8 o   17.495   5.1777   0.6069   2.4199  -6.1041   4.3469   9.0347   5.4589   11.289   5.5560   23.702   8.7386 -12.41281 10.35533 
1 1 1   19   47    9 o   28.416   5.7435   12.698   2.6596   16.377   4.9275   8.3835   5.7784   34.436   7.3687   22.396   8.8121 12.03980 11.48697 
1 1 1   19   47   10 o   17.523   5.3724   3.5218   2.3672   3.3884   3.8031   3.7417   6.2699   16.896   6.9657   18.151   8.1810 -1.254885 10.74474 
1 1 1   19   47   11 o   16.247   4.4551   2.5365   1.3688   3.3761   1.7756  -0.2888   5.9750   16.723   4.9586   15.772   7.4029 0.9515324 8.910123 
1 1 1   19   47   12 o   16.628   5.0526   2.6473   1.3818   1.2749   1.7664   7.5786   6.3467   12.142   4.8421   21.115   8.8696 -8.972460 10.10524 
1 1 1   19   47   13 o   13.112   4.5475  -1.7625   1.7126  -3.9383   2.3562   4.0274   6.2699   8.2526   4.0649   17.971   8.1360 -9.718211 9.094963 
1 1 1   19   47   14 o   20.459   5.1832   6.1842   1.8841   6.2761   2.6450   5.9566   6.5495   21.757   5.9213   19.161   8.5088 2.595875 10.36632 
1 1 1   19   47   15 o   17.878   5.3389   4.1484   1.6951   2.4361   2.2395   9.4802   6.9734   14.470   5.5336   21.287   9.1321 -6.816779 10.67785 
1 1 1   19   47   16 o   13.254   3.7920   1.8031   1.0935   2.2395   2.3777   1.4316   2.0244   14.053   5.6136   12.455   5.0996 1.598335 7.584056 
1 1 1   19   48    0 o   24.193   6.3507   8.6925   2.6921   4.8753   4.2455   15.308   7.3574   19.385   7.5714   29.002   10.198 -9.617357 12.70149 
1 1 1   19   48    1 o   23.922   6.2091   8.9873   2.8572   10.079   4.8660   7.4342   6.9212   25.953   8.3053   21.891   9.2322 4.061317 12.41822 
1 1 1   19   48    2 o   16.696   5.2721   1.1943   2.6308   3.4468   4.9306  -1.3824   5.6402   18.084   7.7159   15.307   7.1864 2.776806 10.54412 
1 1 1   19   48    3 o   20.017   5.5201   5.3706   2.1747   4.8107   3.5666   6.2454   5.5726   19.204   7.0651   20.831   8.4835 -1.626793 11.04019 
1 1 1   19   48    4 o   13.881   4.5886  -1.6514   2.2596  -0.0922   4.0120  -3.6618   5.1732   14.187   6.4515   13.576   6.5267 0.6108847 9.177161 
1 1 1   19   48    5 o   20.255   5.7392   5.6549   2.5011   3.5021   4.5773   8.2483   5.5142   17.788   7.5051   22.721   8.6848 -4.933613 11.47832 
1 1 1   19   48    6 o   15.245   4.9888  -0.1920   2.5372   0.9370   4.4114  -1.7203   5.9720   15.283   6.8767   15.207   7.2293 0.7520390E-01 9.977509 
1 1 1   19   48    7 o   14.679   4.7504   0.1264   2.2426  -1.3455   4.4052   1.6527   4.5681   13.547   6.3584   15.811   7.0594 -2.263776 9.500730 
1 1 1   19   48    8 o   16.303   5.2059   1.8275   2.5444   2.0152   4.5404   1.5882   5.7876   16.025   7.1043   16.580   7.6114 -0.5551224 10.41171 
1 1 1   19   48    9 f   21.531   5.1492   6.5916   1.9773   7.5633   2.9768   4.6694   5.8890   24.126   6.1497   18.936   8.2607 5.189877 10.29840 
1 1 1   19   48   10 o   18.677   6.5487   4.6879   3.0321   4.6879   3.0321  ?   ?    18.677   6.5487  ?   ?       ?      ? 
1 1 1   19   48   11 o   13.046   6.2668  -2.6788   4.7462  -2.6788   4.7462  ?   ?    13.046   6.2668  ?   ?       ?      ? 
1 1 1   19   48   12 o   13.372   5.3421   1.7818   2.1535   1.7818   2.1535  ?   ?    13.372   5.3421  ?   ?       ?      ? 
1 1 1   19   48   13 o   14.212   4.5834   1.2348   1.5056   0.9738   1.9937   2.0398   6.1501   11.858   4.9757   16.567   7.6988 -4.709608 9.166706 
1 1 1   19   48   14 o   15.945   4.9997   2.8236   1.8120   1.8463   2.5221   5.3176   6.4358   13.677   5.6586   18.213   8.2444 -4.535879 9.999452 
1 1 1   19   49    0 o   16.142   5.1566   1.2850   2.4479   0.2120   4.3162   2.6911   5.6555   14.679   6.6797   17.604   7.8577 -2.925206 10.31319 
1 1 1   19   49    1 f   15.105   4.9834  -1.3416   2.7235   1.4684   4.7002  -5.2132   6.4758   15.966   7.1438   14.245   6.9500 1.720800 9.966784 
1 1 1   19   49    2 o   14.883   4.7634   0.1001   2.1736   2.0183   3.3331  -3.4959   6.2484   15.163   6.4013   14.602   7.0557 0.5608540 9.526838 
1 1 1   19   49    3 o   17.276   4.8046   1.9804   1.8534   9.0716   4.6725  -2.6819   3.0720   23.918   8.1492   10.633   5.0920 13.28501 9.609297 
1 1 1   19   49    4 o   11.511   5.5810  -3.9997   4.0182  -3.9997   4.0182  ?   ?    11.511   5.5810  ?   ?       ?      ? 
1 1 1   19   49    5 o   15.313   7.0434   0.5069   4.9828   0.5069   4.9828  ?   ?    15.313   7.0434  ?   ?       ?      ? 
1 1 1   19   49    6 o   23.108   7.8768   8.1623   4.3653   8.1623   4.3653  ?   ?    23.108   7.8768  ?   ?       ?      ? 
1 1 1   19   49    7 o   11.936   4.1069  -3.6488   2.0180  -3.2102   3.2532  -4.3653   5.3146   10.672   5.1419   13.199   6.4053 -2.526613 8.213830 
1 1 1   19   49    8 f   18.340   5.1471   4.5986   1.9770   4.7247   3.3085   4.4114   4.9121   18.518   6.8055   18.162   7.7237 0.3564625 10.29422 
1 1 1   19   49    9 o   19.149   5.2130   1.7558   2.1788  -5.7723   3.3976   15.213   6.0733   9.5642   4.7386   28.733   9.2870 -19.16878 10.42604 
1 1 1   19   49   10 o   13.170   4.4916  -2.9629   2.4824  -1.7418   4.2977  -4.6326   5.8767   12.939   6.1423   13.400   6.5552 -0.4606934 8.983274 
1 1 1   19   49   11 o   24.353   8.5180   10.537   5.1272   10.537   5.1272  ?   ?    24.353   8.5180  ?   ?       ?      ? 
1 1 1   19   49   12 o   10.565   5.0769  -2.5620   3.1212  -2.5620   3.1212  ?   ?    10.565   5.0769  ?   ?       ?      ? 
1 1 1   19   50    0 o   16.730   5.0296   2.6259   2.0787   5.5142   4.6817   0.3195   3.7386   19.538   7.8471   13.922   6.2939 5.616145 10.05929 
1 1 1   19   50    1 o   19.665   5.4673   5.4907   2.1887   5.3084   3.6372   5.7661   5.4958   19.530   7.1396   19.799   8.2820 -0.2684860 10.93464 
1 1 1   19   50    2 o   14.159   4.7121  -1.3695   2.4279  -0.8479   4.6418  -1.9415   5.0903   14.214   6.6372   14.105   6.6905 0.1086683 9.424226 
1 1 1   19   50    3 o   14.938   6.7974   0.5437   4.4698   0.5437   4.4698  ?   ?    14.938   6.7974  ?   ?       ?      ? 
1 1 1   19   50    4 o   26.347   8.1329   10.899   4.7124   10.899   4.7124  ?   ?    26.347   8.1329  ?   ?       ?      ? 
1 1 1   19   50    5 f   47.099   6.3723   28.994   6.0027   28.994   6.0027  ?   ?    47.099   6.3723  ?   ?       ?      ? 
1 1 1   19   50    6 o   10.272   5.0014  -3.8277   3.2901  -3.8277   3.2901  ?   ?    10.272   5.0014  ?   ?       ?      ? 
1 1 1   19   50    7 o   18.990   5.5101   4.9271   2.6141   8.5985   4.8814   0.6943   5.6279   22.382   8.2615   15.598   7.2932 6.783785 11.02012 
1 1 1   19   50    8 o   16.740   5.2481   3.0813   2.4064   2.8600   4.0735   3.4007   5.8798   16.146   6.9546   17.334   7.8617 -1.187868 10.49628 
1 1 1   19   50    9 f   22.545   7.6089   8.1131   4.0735   8.1131   4.0735  ?   ?    22.545   7.6089  ?   ?       ?      ? 
1 1 1   19   50   10 o   15.733   7.1740   2.0521   5.0350   2.0521   5.0350  ?   ?    15.733   7.1740  ?   ?       ?      ? 
1 1 1   19   51    0 o   23.580   4.7455   7.9261   2.0189   13.253   3.9506   2.3593   4.1288   31.370   6.5142   15.791   6.9024 15.57910 9.490915 
1 1 1   19   51    1 o   20.159   8.1032   6.7031   4.9981   6.7031   4.9981  ?   ?    20.159   8.1032  ?   ?       ?      ? 
1 1 1   19   51    2 o   13.331   6.2830  -1.3025   4.4022  -1.3025   4.4022  ?   ?    13.331   6.2830  ?   ?       ?      ? 
1 1 1   19   51    3 o   16.179   7.3628   2.0275   5.2470   2.0275   5.2470  ?   ?    16.179   7.3628  ?   ?       ?      ? 
1 1 1   19   51    4 o   30.473   8.5443   15.369   5.4159   15.369   5.4159  ?   ?    30.473   8.5443  ?   ?       ?      ? 
1 1 1   19   51    5 f   14.185   6.1183   1.6189   3.1611   1.6189   3.1611  ?   ?    14.185   6.1183  ?   ?       ?      ? 
1 1 1   19   51    6 o   13.955   6.5176  -0.2580   4.4790  -0.2580   4.4790  ?   ?    13.955   6.5176  ?   ?       ?      ? 
1 1 1   19   51    7 o   13.766   6.4233  -0.1659   4.3377  -0.1659   4.3377  ?   ?    13.766   6.4233  ?   ?       ?      ? 
1 1 1   19   51    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   52    0 o   12.975   4.0553   0.7727   1.4553   0.7741   2.6726   0.7711   3.1949   12.634   5.5378   13.317   5.9259 -0.6825657 8.110684 
1 1 1   19   52    1 o   16.825   5.1906   3.0093   2.2217   7.4066   5.5357   0.0614   3.7110   20.327   8.3950   13.322   6.1070 7.004472 10.38129 
1 1 1   19   52    2 o   16.529   7.2854   3.1672   4.6817   3.1672   4.6817  ?   ?    16.529   7.2854  ?   ?       ?      ? 
1 1 1   19   52    3 o   13.545   6.3805  -0.8172   4.5281  -0.8172   4.5281  ?   ?    13.545   6.3805  ?   ?       ?      ? 
1 1 1   19   52    4 o   12.608   5.8301  -0.2826   3.4714  -0.2826   3.4714  ?   ?    12.608   5.8301  ?   ?       ?      ? 
1 1 1   20    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0    1 o   6.0500   4.0596  -0.4239   1.3332  -0.4239   1.3332  -0.4239   1.3332   6.0500   4.0596   6.0500   4.0596 0.000000 0.000000 
1 1 1   20    0    2 o  302.306   4.2602  915.584   25.746  915.584   25.746  915.584   25.746  302.306   4.2602  302.306   4.2602 0.000000 0.000000 
1 1 1   20    0    3 o   38.930   2.2851   15.317   1.7664   15.317   1.7664   15.317   1.7664   38.930   2.2851   38.930   2.2851 0.000000 0.000000 
1 1 1   20    0    4 f   25.156   2.6922   6.5464   1.3271   6.5464   1.3271   6.5464   1.3271   25.156   2.6922   25.156   2.6922 0.000000 0.000000 
1 1 1   20    0    5 o  245.331   3.5234  602.809   17.280  602.809   17.280  602.809   17.280  245.331   3.5234  245.331   3.5234 0.000000 0.000000 
1 1 1   20    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0    9 o  283.438   3.9311  804.836   22.275  804.836   22.275  804.836   22.275  283.438   3.9311  283.438   3.9311 0.000000 0.000000 
1 1 1   20    0   10 o  114.913   1.9287  132.206   4.4298  132.206   4.4298  132.206   4.4298  114.913   1.9287  114.913   1.9287 0.000000 0.000000 
1 1 1   20    0   11 o  105.480   2.0973  111.440   4.4206  111.440   4.4206  111.440   4.4206  105.480   2.0973  105.480   2.0973 0.000000 0.000000 
1 1 1   20    0   12 o  312.173   4.2377  976.837   26.447  976.837   26.447  976.837   26.447  312.173   4.2377  312.173   4.2377 0.000000 0.000000 
1 1 1   20    0   13 o  110.501   2.0129  122.284   4.4452  122.284   4.4452  122.284   4.4452  110.501   2.0129  110.501   2.0129 0.000000 0.000000 
1 1 1   20    0   14 o   69.899   1.9967   49.005   2.7863   49.005   2.7863   49.005   2.7863   69.899   1.9967   69.899   1.9967 0.000000 0.000000 
1 1 1   20    0   15 o   38.740   3.4249   15.385   2.6143   15.385   2.6143   15.385   2.6143   38.740   3.4249   38.740   3.4249 0.000000 0.000000 
1 1 1   20    0   16 o  130.366   2.9761  170.533   7.7506  170.533   7.7506  170.533   7.7506  130.366   2.9761  130.366   2.9761 0.000000 0.000000 
1 1 1   20    0   17 o   8.4603   4.8834   0.9247   1.3087   0.9247   1.3087   0.9247   1.3087   8.4603   4.8834   8.4603   4.8834 0.000000 0.000000 
1 1 1   20    0   18 o  104.644   2.0317  109.762   4.2486  109.762   4.2486  109.762   4.2486  104.644   2.0317  104.644   2.0317 0.000000 0.000000 
1 1 1   20    0   19 o   81.778   1.9182   67.074   3.1334   67.074   3.1334   67.074   3.1334   81.778   1.9182   81.778   1.9182 0.000000 0.000000 
1 1 1   20    0   20 o   29.335   2.5229   8.8166   1.4592   8.8166   1.4592   8.8166   1.4592   29.335   2.5229   29.335   2.5229 0.000000 0.000000 
1 1 1   20    0   21 o   14.592   5.8476   2.9860   1.6497   2.9860   1.6497   2.9860   1.6497   14.592   5.8476   14.592   5.8476 0.000000 0.000000 
1 1 1   20    0   22 o   50.689   2.2734   25.922   2.2948   25.922   2.2948   25.922   2.2948   50.689   2.2734   50.689   2.2734 0.000000 0.000000 
1 1 1   20    0   23 o   48.427   1.9287   23.614   1.8616   23.614   1.8616   23.614   1.8616   48.427   1.9287   48.427   1.9287 0.000000 0.000000 
1 1 1   20    0   24 o   30.636   3.9452   9.6276   2.4238   9.6276   2.4238   9.6276   2.4238   30.636   3.9452   30.636   3.9452 0.000000 0.000000 
1 1 1   20    0   25 o   41.544   2.7002   17.578   2.2241   17.578   2.2241   17.578   2.2241   41.544   2.7002   41.544   2.7002 0.000000 0.000000 
1 1 1   20    0   26 o   78.298   2.6926   61.956   4.2056   61.956   4.2056   61.956   4.2056   78.298   2.6926   78.298   2.6926 0.000000 0.000000 
1 1 1   20    0   27 o   39.627   2.3071   15.959   1.8155   15.959   1.8155   15.959   1.8155   39.627   2.3071   39.627   2.3071 0.000000 0.000000 
1 1 1   20    0   28 o   9.7340   5.3500   1.4100   1.4776   1.4100   1.4776   1.4100   1.4776   9.7340   5.3500   9.7340   5.3500 0.000000 0.000000 
1 1 1   20    0   29 o   41.904   2.1751   17.830   1.8125   17.830   1.8125   17.830   1.8125   41.904   2.1751   41.904   2.1751 0.000000 0.000000 
1 1 1   20    0   30 o   23.183   4.0338   5.9197   1.7142   5.9197   1.7142   5.9197   1.7142   23.183   4.0338   23.183   4.0338 0.000000 0.000000 
1 1 1   20    0   31 o   75.571   2.2667   57.886   3.4191   57.886   3.4191   57.886   3.4191   75.571   2.2667   75.571   2.2667 0.000000 0.000000 
1 1 1   20    0   32 o   67.330   2.2871   46.058   3.0720   46.058   3.0720   46.058   3.0720   67.330   2.2871   67.330   2.2871 0.000000 0.000000 
1 1 1   20    0   33 o   9.3336   5.4930   1.2319   1.7080   1.2319   1.7080   1.2319   1.7080   9.3336   5.4930   9.3336   5.4930 0.000000 0.000000 
1 1 1   20    0   34 o   12.872   6.2485   2.7187   1.8678   2.7187   1.8678   2.7187   1.8678   12.872   6.2485   12.872   6.2485 0.000000 0.000000 
1 1 1   20    0   35 o   44.254   3.2955   20.625   2.8846   20.625   2.8846   20.625   2.8846   44.254   3.2955   44.254   3.2955 0.000000 0.000000 
1 1 1   20    0   36 o   51.828   3.1114   28.164   3.2010   28.164   3.2010   28.164   3.2010   51.828   3.1114   51.828   3.1114 0.000000 0.000000 
1 1 1   20    0   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    1    0 o   94.874   1.4152   87.758   1.8462  108.555   4.5005   73.292   3.1304  104.157   2.1604   85.591   1.8287 18.56585 2.830451 
1 1 1   20    1    1 o   11.288   2.8494   0.5407   0.6910  -1.2380   1.4961   2.0675   1.2841   8.3104   3.8369   14.265   4.2135 -5.954247 5.698736 
1 1 1   20    1    2 o  141.956   1.8728  201.590   3.7578  193.223   7.3329  210.386   7.7076  138.937   2.6389  144.975   2.6583 -6.038345 3.745688 
1 1 1   20    1    3 o  167.223   1.9104  279.731   4.5131  287.198   9.3389  272.747   8.7337  169.377   2.7568  165.068   2.6455 4.309097 3.820820 
1 1 1   20    1    4 o  186.847   2.1441  349.866   5.6593  332.390   11.357  367.224   11.280  182.185   3.1169  191.508   2.9451 -9.323090 4.288253 
1 1 1   20    1    5 o  161.995   1.8902  262.659   4.3207  263.934   9.0040  261.482   8.3067  162.366   2.7728  161.624   2.5698 0.7425842 3.780454 
1 1 1   20    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    1    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    1    9 o  133.914   1.5903  177.392   2.9666  159.151   5.2562  201.028   6.8106  126.111   2.0840  141.718   2.4029 -15.60750 3.180675 
1 1 1   20    1   10 o  237.416   2.3620  564.634   7.9286  550.029   15.581  579.766   16.143  234.293   3.3251  240.539   3.3557 -6.245667 4.724091 
1 1 1   20    1   11 o  113.851   1.4066  128.493   2.2417  145.665   5.0319  114.696   4.0427  120.642   2.0855  107.060   1.8881 13.58182 2.813200 
1 1 1   20    1   12 o  255.987   2.4383  656.755   8.8084  653.515   16.951  660.258   18.337  255.353   3.3192  256.621   3.5727 -1.268341 4.876623 
1 1 1   20    1   13 o  294.530   2.5977  869.620   10.804  851.450   20.825  889.211   22.453  291.360   3.5738  297.701   3.7711 -6.340271 5.195484 
1 1 1   20    1   14 o   98.499   1.3630   97.200   1.8962  102.887   3.7939   91.518   3.7908  101.385   1.8710   95.614   1.9824 5.771263 2.725917 
1 1 1   20    1   15 o   50.283   2.0881   25.503   1.4693   27.501   2.7986   23.295   3.0935   52.381   2.6714   48.186   3.2100 4.195663 4.176147 
1 1 1   20    1   16 o  205.817   4.0113  426.482   16.512  426.482   16.512  ?   ?   205.817   4.0113  ?   ?       ?      ? 
1 1 1   20    1   17 o  148.214   1.7686  221.046   3.6880  234.851   7.1485  206.334   7.6186  153.038   2.3355  143.389   2.6566 9.649841 3.537275 
1 1 1   20    1   18 o   58.415   1.3525   34.024   1.1110   29.058   2.0736   39.755   2.3931   53.846   1.9255   62.983   1.8998 -9.137566 2.704940 
1 1 1   20    1   19 f   83.119   1.5532   69.452   1.8161   67.068   3.8123   71.621   3.4683   81.736   2.3321   84.502   2.0522 -2.765625 3.106487 
1 1 1   20    1   20 o   68.283   1.3754   46.645   1.3233   53.035   2.7955   40.901   2.5129   72.714   1.9223   63.852   1.9678 8.862717 2.750843 
1 1 1   20    1   21 o   73.332   1.3836   53.074   1.4089   45.813   2.4607   62.801   3.2963   67.580   1.8206   79.085   2.0840 -11.50568 2.767217 
1 1 1   20    1   22 o   83.656   1.5624   70.686   1.8314   65.679   3.8615   75.202   3.4836   80.787   2.3899   86.525   2.0131 -5.737877 3.124777 
1 1 1   20    1   23 o   26.029   2.2074   6.6900   0.7862   8.0179   1.9354   5.7815   1.3240   28.121   3.4411   23.937   2.7656 4.183535 4.414747 
1 1 1   20    1   24 o   25.016   2.6769   6.5892   0.8586   3.0106   1.5299   11.167   1.9569   16.817   4.4705   33.214   2.9458 -16.39747 5.353821 
1 1 1   20    1   25 o   35.573   2.1366   12.801   1.0697   13.612   2.3040   12.098   1.9968   36.599   3.1476   34.547   2.8900 2.052849 4.273117 
1 1 1   20    1   26 o   43.263   1.6383   18.677   0.9880   21.507   2.2671   16.490   1.7510   46.103   2.4588   40.423   2.1659 5.680309 3.276664 
1 1 1   20    1   27 o   29.021   2.1272   8.5874   0.8717   8.0087   1.6742   9.2160   1.8186   28.007   2.9890   30.036   3.0274 -2.028925 4.254311 
1 1 1   20    1   28 o   36.471   1.8483   13.250   0.9282   16.073   2.2456   11.262   1.5821   39.647   2.8320   33.296   2.3758 6.350792 3.696594 
1 1 1   20    1   29 o   23.890   2.9379   6.1902   0.9377   3.2778   1.7203   9.6799   2.0613   17.210   4.8123   30.570   3.3714 -13.36088 5.875776 
1 1 1   20    1   30 o   17.469   3.2338   3.3505   0.8729   1.5790   1.7142   5.1886   1.7787   13.161   4.8882   21.777   4.2350 -8.616205 6.467529 
1 1 1   20    1   31 o   13.202   3.3104   1.5496   0.8191   0.4086   1.5391   2.8477   1.7510   10.462   4.3800   15.942   4.9650 -5.479392 6.620849 
1 1 1   20    1   32 o   30.413   2.4804   9.9432   1.0393   7.7844   2.1289   12.002   2.0306   26.906   3.9562   33.921   2.9931 -7.015041 4.960856 
1 1 1   20    1   33 o   14.733   3.4363   2.0984   0.9425   0.1720   1.8155   4.1779   1.9599   10.668   4.6194   18.798   5.0887 -8.130780 6.872670 
1 1 1   20    1   34 o   24.397   3.2882   6.7816   1.0730   5.7938   1.8708   8.1101   2.5160   22.536   4.3049   26.258   4.9716 -3.722025 6.576404 
1 1 1   20    1   35 o   13.485   3.9060   1.5515   1.1809   1.7725   2.5498   1.3609   2.1995   14.010   5.7276   12.960   5.3125 1.050544 7.812047 
1 1 1   20    1   36 o   24.661   3.4212   7.2826   1.1399   8.2022   2.5405   6.5341   2.0675   25.870   5.0915   23.451   4.5711 2.418980 6.842381 
1 1 1   20    1   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    2    0 o   17.613   2.3854   3.1261   0.6557   0.1413   1.1950   6.7553   1.4531   9.2496   3.8651   25.977   2.7968 -16.72774 4.770839 
1 1 1   20    2    1 o  166.414   1.8471  277.146   4.3220  277.957   9.2252  276.431   8.1316  166.633   2.7681  166.194   2.4464 0.4391937 3.694240 
1 1 1   20    2    2 f  255.257   2.6324  651.569   9.4813  620.024   18.051  686.469   19.971  248.774   3.6280  261.739   3.8151 -12.96518 5.264708 
1 1 1   20    2    3 o   58.087   1.3142   33.176   1.0625   26.306   1.8770   42.139   2.4484   51.277   1.8303   64.898   1.8863 -13.62109 2.628334 
1 1 1   20    2    4 o   81.925   1.3894   66.691   1.5993   77.930   3.4898   57.182   2.9522   88.253   1.9772   75.598   1.9526 12.65512 2.778792 
1 1 1   20    2    5 o  127.036   1.5634  159.135   2.7601  139.847   4.8415  184.713   6.4205  118.219   2.0477  135.852   2.3630 -17.63259 3.126804 
1 1 1   20    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    2    9 f  204.884   2.0680  419.516   5.9797  396.352   11.397  445.083   12.580  198.952   2.8643  210.816   2.9836 -11.86397 4.135940 
1 1 1   20    2   10 o  126.692   1.5146  160.243   2.7064  170.686   5.7323  150.903   5.1272  130.590   2.1948  122.794   2.0877 7.796028 3.029131 
1 1 1   20    2   11 f   33.057   2.0238   11.133   0.9190   12.641   1.7050   9.3696   1.9937   35.535   2.3990   30.579   3.2600 4.956284 4.047550 
1 1 1   20    2   12 o  190.043   2.0462  360.999   5.4545  351.406   10.076  372.320   11.892  187.319   2.6896  192.768   3.0845 -5.448593 4.092396 
1 1 1   20    2   13 o  168.921   1.8494  285.846   4.4157  299.083   8.9057  272.827   8.7583  172.805   2.5768  165.038   2.6534 7.767242 3.698730 
1 1 1   20    2   14 o  225.184   2.2377  508.037   7.1205  531.916   14.687  485.566   13.821  230.311   3.1886  220.057   3.1403 10.25391 4.475309 
1 1 1   20    2   15 o   50.221   2.1532   25.430   1.4925   24.223   3.3608   26.395   2.6849   49.124   3.4207   51.319   2.6159 -2.195187 4.306308 
1 1 1   20    2   16 o  121.783   2.5412  149.408   4.3515  144.286   9.1576  154.045   8.2913  119.746   3.8238  123.819   3.3482 -4.073250 5.082461 
1 1 1   20    2   17 o  104.340   1.4681  107.552   2.1228   96.132   3.7018  122.905   4.9766   97.958   1.8895  110.721   2.2474 -12.76235 2.936113 
1 1 1   20    2   18 o   52.781   1.5905   27.746   1.1622   37.494   2.5866   19.793   2.1105   61.149   2.1150   44.413   2.3759 16.73602 3.180926 
1 1 1   20    2   19 o  102.627   1.4806  105.691   2.1411  106.426   4.0919  104.884   4.4913  103.017   1.9860  102.236   2.1965 0.7812881 2.961243 
1 1 1   20    2   20 o   78.187   1.2860   61.324   1.4173   61.839   2.7156   60.761   2.9645   78.541   1.7288   77.832   1.9044 0.7082901 2.572069 
1 1 1   20    2   21 o   69.839   1.3788   48.826   1.3526   47.149   2.5098   50.786   2.9338   68.556   1.8305   71.121   2.0625 -2.564888 2.757640 
1 1 1   20    2   22 o   33.799   1.6044   11.514   0.7578   11.194   1.6466   11.787   1.4039   33.345   2.4690   34.252   2.0493 -0.9076118 3.208726 
1 1 1   20    2   23 o   28.657   2.5776   8.7294   0.9636   5.9812   1.9907   11.308   1.8678   23.841   4.3350   33.474   2.7899 -9.633062 5.155187 
1 1 1   20    2   24 o   60.529   1.3916   36.776   1.1876   35.497   2.2518   38.203   2.5129   59.429   1.8945   61.628   2.0388 -2.199368 2.783110 
1 1 1   20    2   25 o   15.326   3.3199   2.4237   0.7700   2.3747   1.8831   2.4576   1.3025   15.439   5.1735   15.213   4.1620 0.2260303 6.639783 
1 1 1   20    2   26 o  108.009   1.5001  117.738   2.2900  120.591   4.5373  114.831   4.6234  109.351   2.0747  106.667   2.1672 2.684410 3.000160 
1 1 1   20    2   27 o   27.945   2.1086   7.9813   0.8317   7.3789   1.6558   8.5893   1.6712   26.865   3.0817   29.025   2.8788 -2.160238 4.217215 
1 1 1   20    2   28 f   51.040   1.4999   26.338   1.0803   23.839   2.0767   29.049   2.2518   48.514   2.1403   53.565   2.1019 -5.051830 2.999800 
1 1 1   20    2   29 o   21.545   2.8716   5.0286   0.8468   3.5881   1.6620   6.5249   1.7265   18.011   4.5974   25.079   3.4421 -7.067421 5.743164 
1 1 1   20    2   30 o   17.746   3.2270   3.4703   0.8718   5.3023   1.7940   1.7388   1.6957   22.022   4.2240   13.469   4.8797 8.552364 6.453991 
1 1 1   20    2   31 o   63.607   1.4490   41.057   1.2984   38.661   2.4361   43.791   2.7802   61.666   1.9752   65.548   2.1207 -3.882038 2.898086 
1 1 1   20    2   32 f   46.797   1.9141   22.664   1.2660   23.900   2.5805   21.473   2.4852   48.063   2.6845   45.532   2.7291 2.531059 3.828133 
1 1 1   20    2   33 o   15.634   3.7852   2.4587   1.0972   3.6434   1.6312   0.0246   3.3515   17.764   4.5669   13.505   6.0379 4.258760 7.570482 
1 1 1   20    2   34 o   53.865   1.8457   30.257   1.4052   29.875   2.8508   30.628   2.7709   53.483   2.6652   54.246   2.5540 -0.7638397 3.691376 
1 1 1   20    2   35 f   10.747   3.2174  -0.3237   0.9772   1.6374   1.7265  -2.8815   2.2518   12.799   4.8691   8.6946   4.2071 4.104816 6.434883 
1 1 1   20    2   36 o   34.283   2.3647   12.829   1.1397   14.257   2.2733   11.394   2.2856   36.379   3.1244   32.187   3.5504 4.191833 4.729428 
1 1 1   20    2   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    3    0 o   65.580   1.2943   42.571   1.1876   52.335   2.6481   34.631   2.1535   72.326   1.8306   58.834   1.8301 13.49175 2.588541 
1 1 1   20    3    1 o  134.033   1.7132  179.712   3.2414  182.077   6.7461  177.525   6.2392  134.878   2.5008  133.188   2.3423 1.689896 3.426414 
1 1 1   20    3    2 o   93.458   1.3126   87.169   1.7308   93.598   3.6557   81.390   3.2870   96.722   1.8898   90.195   1.8222 6.526505 2.625201 
1 1 1   20    3    3 o   53.117   1.3799   28.309   1.0156   37.239   2.1719   20.466   1.9077   61.010   1.7800   45.224   2.1092 15.78516 2.759864 
1 1 1   20    3    4 o   34.455   1.7459   11.759   0.8383   13.160   1.9169   10.669   1.4899   36.258   2.6434   32.651   2.2816 3.607597 3.491897 
1 1 1   20    3    5 o   25.719   1.8203   6.5821   0.6585   7.4281   1.4316   5.8614   1.2196   27.240   2.6276   24.199   2.5199 3.041653 3.640681 
1 1 1   20    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    3    7 o  158.929   2.0517  252.743   4.6091  243.186   9.0010  262.772   9.4464  155.852   2.8877  162.006   2.9155 -6.153091 4.103460 
1 1 1   20    3    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    3    9 o   24.688   2.6254   6.7320   0.8071   11.059   1.6681   2.6757   1.5636   33.238   2.5093   16.138   4.6124 17.10019 5.250835 
1 1 1   20    3   10 f  105.822   1.3794  110.656   2.0405  131.306   4.6234   94.341   3.6526  114.546   2.0181   97.098   1.8809 17.44844 2.758719 
1 1 1   20    3   11 o   30.809   1.5653   9.6300   0.6673   12.027   1.3455   7.2714   1.3240   34.667   1.9406   26.950   2.4565 7.717291 3.130545 
1 1 1   20    3   12 o  368.877   3.4534  1366.65   18.003  1405.37   37.045  1330.05   35.024  373.931   4.9535  363.824   4.8133 10.10672 6.906873 
1 1 1   20    3   13 o  215.748   2.2530  465.038   6.8362  492.460   14.786  441.455   12.715  221.619   3.3358  209.878   3.0291 11.74118 4.505921 
1 1 1   20    3   14 o   90.687   1.4384   82.073   1.8149   79.872   3.2594   84.839   4.0950   89.330   1.8244   92.045   2.2244 -2.715179 2.876879 
1 1 1   20    3   15 o  129.665   1.7433  168.326   3.1944  176.443   6.5833  160.675   6.2054  132.697   2.4806  126.632   2.4502 6.065178 3.486626 
1 1 1   20    3   16 o  137.041   1.6257  188.201   3.1497  195.275   6.3898  181.325   6.2116  139.582   2.2889  134.501   2.3091 5.080780 3.251318 
1 1 1   20    3   17 o   26.012   2.3318   6.8558   0.8479   8.0271   1.6927   5.6801   1.6988   28.268   2.9940   23.756   3.5756 4.511986 4.663606 
1 1 1   20    3   18 o   94.724   1.4359   89.506   1.9147   81.024   3.5635   99.355   4.1380   89.904   1.9818   99.544   2.0785 -9.639755 2.871878 
1 1 1   20    3   19 o  112.868   1.4597  127.555   2.3231  132.919   4.9152  122.748   4.4052  115.102   2.1352  110.634   1.9909 4.467941 2.919354 
1 1 1   20    3   20 o   89.284   1.3966   79.979   1.7633   79.021   3.5267   80.938   3.5267   88.747   1.9869   89.820   1.9632 -1.073509 2.793182 
1 1 1   20    3   21 o   48.878   1.4905   24.069   1.0234   20.450   2.0122   27.814   2.0828   45.115   2.2300   52.640   1.9783 -7.525593 2.981092 
1 1 1   20    3   22 o  109.036   1.4952  119.478   2.3054  118.060   4.5773  120.917   4.6449  108.385   2.1116  109.687   2.1173 -1.302086 2.990302 
1 1 1   20    3   23 o   45.486   1.7146   20.857   1.1009   20.054   2.2456   21.630   2.1596   44.613   2.5168   46.358   2.3293 -1.744755 3.429225 
1 1 1   20    3   24 o   43.818   1.4878   19.268   0.9181   16.730   1.7418   22.097   1.9415   40.770   2.1361   46.865   2.0714 -6.094181 2.975525 
1 1 1   20    3   25 o   52.916   1.4031   27.799   1.0371   33.770   2.3562   23.104   1.8524   57.913   2.0343   47.918   1.9329 9.994804 2.806131 
1 1 1   20    3   26 o   44.639   1.5528   20.302   0.9636   18.109   2.0613   22.226   1.8094   42.306   2.4362   46.971   1.9261 -4.665249 3.105611 
1 1 1   20    3   27 o   9.3947   3.0436  -0.9562   0.8266  -0.1475   1.2196  -2.6573   2.5651   8.6609   3.7687   10.128   4.7802 -1.467538 6.087190 
1 1 1   20    3   28 o   12.836   3.4869   1.2804   0.8562   0.9738   1.4408   1.7295   2.1105   11.447   4.4231   14.225   5.3916 -2.778407 6.973738 
1 1 1   20    3   29 o   70.009   1.5696   49.481   1.5414   53.981   3.4038   45.757   2.8170   72.842   2.3364   67.176   2.0967 5.666054 3.139281 
1 1 1   20    3   30 o   40.062   1.8996   16.409   1.0573   15.913   1.8924   17.037   2.3962   39.482   2.3965   40.641   2.9480 -1.158848 3.799150 
1 1 1   20    3   31 o   17.316   3.6000   3.4045   0.9984   2.0029   2.2610   4.5128   1.7879   14.611   5.5680   20.021   4.5648 -5.410134 7.200018 
1 1 1   20    3   32 o   39.792   1.8017   16.327   1.0072   16.343   1.8924   16.309   2.1535   39.893   2.3718   39.691   2.7128 0.2014236 3.603420 
1 1 1   20    3   33 o   24.423   3.0054   6.7151   0.9909   5.8307   2.1228   7.4895   1.8586   22.371   4.8795   26.475   3.5101 -4.103310 6.010870 
1 1 1   20    3   34 o   13.719   3.6526   1.5395   1.0799   2.9952   1.8278  -0.5622   2.6388   15.909   5.0901   11.529   5.2400 4.380509 7.305272 
1 1 1   20    3   35 o   20.979   3.7286   5.3595   1.0812   5.0411   1.8739   5.7938   2.5559   20.663   4.6474   21.295   5.8319 -0.6320877 7.457194 
1 1 1   20    3   36 o   15.243   3.1954   2.7642   0.7256   2.8539   1.1981   2.6266   1.8401   15.715   3.8394   14.770   5.1090 0.9448843 6.390836 
1 1 1   20    4    0 o  110.269   1.4650  121.058   2.2718  103.459   4.2424  141.346   4.8906  101.684   2.0861  118.854   2.0574 -17.17006 2.929954 
1 1 1   20    4    1 o  112.920   1.5251  127.627   2.4344  124.840   4.9029  130.376   4.8353  111.694   2.1948  114.146   2.1180 -2.452179 3.050113 
1 1 1   20    4    2 o  339.609   3.0732  1156.61   14.756  1140.47   29.715  1172.54   29.313  337.241   4.4057  341.976   4.2858 -4.734772 6.146394 
1 1 1   20    4    3 o  125.097   1.5527  154.759   2.6921  172.717   6.2792  141.281   4.7124  131.367   2.3899  118.828   1.9829 12.53931 3.105422 
1 1 1   20    4    4 o  214.910   2.2022  460.838   6.6682  499.645   14.285  426.863   12.506  223.356   3.1978  206.465   3.0286 16.89143 4.404350 
1 1 1   20    4    5 o  327.029   4.0426   0.0000   0.0000  ?   ?   1072.11   26.441  ?   ?   327.029   4.0426      ?      ? 
1 1 1   20    4    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    4    7 o  125.239   2.1560  156.783   3.8111  142.869   7.3175  171.906   7.9534  119.449   3.0630  131.028   3.0350 -11.57885 4.311996 
1 1 1   20    4    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    4    9 o  175.573   1.8065  307.925   4.4758  328.016   9.4310  289.779   8.5186  181.008   2.6051  170.138   2.5035 10.86940 3.613042 
1 1 1   20    4   10 o  247.300   2.3042  612.753   8.0580  615.456   16.254  610.096   15.981  247.838   3.2791  246.762   3.2380 1.075638 4.608438 
1 1 1   20    4   11 o   76.404   1.2383   56.978   1.3085   74.717   3.1119   44.108   2.2579   86.412   1.8006   66.395   1.7004 20.01687 2.476599 
1 1 1   20    4   12 o  210.416   2.1837  441.028   6.4488  481.336   14.199  407.488   11.815  219.151   3.2395  201.681   2.9291 17.47018 4.367385 
1 1 1   20    4   13 o  111.635   1.4748  124.688   2.3197  126.152   4.8998  123.371   4.4052  112.252   2.1825  111.019   1.9840 1.232567 2.949518 
1 1 1   20    4   14 o   70.575   1.4089   49.615   1.3975   58.522   3.0106   41.899   2.6081   76.457   1.9688   64.692   2.0158 11.76523 2.817717 
1 1 1   20    4   15 o  150.996   1.7451  227.996   3.7119  219.531   6.9888  237.585   7.9165  148.026   2.3607  153.965   2.5709 -5.939529 3.490296 
1 1 1   20    4   16 o  108.078   1.3758  117.190   2.0981  125.491   4.1779  108.816   4.2148  111.936   1.8662  104.220   2.0221 7.715843 2.751627 
1 1 1   20    4   17 o   81.941   1.4102   67.029   1.6287   60.583   3.0659   74.333   3.4744   77.757   1.9714   86.126   2.0171 -8.369194 2.820479 
1 1 1   20    4   18 o  115.961   1.5375  133.861   2.4985  122.035   4.5373  148.353   5.5603  110.322   2.0564  121.599   2.2863 -11.27726 3.075080 
1 1 1   20    4   19 o   94.041   1.3475   88.740   1.7900   85.159   3.6157   92.252   3.5451   92.153   1.9618   95.929   1.8478 -3.776237 2.694985 
1 1 1   20    4   20 o   70.167   1.4522   49.288   1.4365   52.129   3.0536   46.765   2.7126   72.063   2.1187   68.270   1.9866 3.792328 2.904402 
1 1 1   20    4   21 o   73.821   1.4301   54.731   1.4917   53.821   3.0382   55.609   2.9307   73.211   2.0750   74.432   1.9687 -1.221489 2.860298 
1 1 1   20    4   22 o   62.185   1.3042   38.882   1.1436   40.593   2.2303   37.082   2.3470   63.603   1.7533   60.767   1.9311 2.835426 2.608325 
1 1 1   20    4   23 o   27.843   2.1496   8.0422   0.7925   6.7983   1.8801   8.9487   1.3701   25.868   3.6340   29.819   2.2974 -3.951706 4.299293 
1 1 1   20    4   24 o   24.948   2.3613   6.3723   0.8217   7.6708   1.6620   5.1026   1.6251   27.517   3.0199   22.378   3.6309 5.138451 4.722629 
1 1 1   20    4   25 o   23.890   2.4918   5.8259   0.8388   5.7938   1.5974   5.8614   1.7664   23.844   3.3497   23.935   3.6899 -0.9100342E-01 4.983583 
1 1 1   20    4   26 o   50.837   1.7039   25.706   1.2060   31.436   2.7924   21.350   2.1228   55.715   2.5060   45.959   2.3094 9.755672 3.407825 
1 1 1   20    4   27 o   72.441   1.5955   53.071   1.6311   54.399   3.4130   51.855   3.1242   73.280   2.3287   71.602   2.1817 1.677345 3.191029 
1 1 1   20    4   28 o   44.461   1.9036   20.559   1.1622   24.382   2.2149   16.337   2.4453   49.028   2.2588   39.895   3.0647 9.132908 3.807209 
1 1 1   20    4   29 o   12.889   3.5167   0.6637   1.0335  -1.4438   2.0982   2.7095   2.0367   9.7934   4.5301   15.985   5.3803 -6.191887 7.033480 
1 1 1   20    4   30 o   51.802   1.7105   27.864   1.2210   34.471   2.4177   21.123   2.4668   58.254   2.0751   45.350   2.7198 12.90473 3.420988 
1 1 1   20    4   31 o   23.604   3.2891   6.2043   1.0486   6.8751   2.3378   5.6586   1.9016   24.637   4.9186   22.572   4.3681 2.065098 6.578217 
1 1 1   20    4   32 o   44.992   1.8777   21.009   1.1855   19.387   2.4668   22.509   2.2825   43.200   2.8551   46.784   2.4394 -3.584545 3.755325 
1 1 1   20    4   33 o   31.147   2.3043   10.167   0.9965   11.397   2.3071   9.2314   1.7541   32.632   3.5350   29.662   2.9568 2.969458 4.608598 
1 1 1   20    4   34 o   53.919   1.8506   30.424   1.4046   27.516   2.8324   33.285   2.7863   51.225   2.7647   56.613   2.4608 -5.388130 3.701243 
1 1 1   20    4   35 o   42.885   2.1048   19.414   1.2498   18.745   2.2180   20.278   2.8631   42.317   2.6207   43.453   3.2945 -1.136223 4.209680 
1 1 1   20    4   36 o   30.149   2.5513   10.019   1.0846   8.9119   2.0951   11.207   2.2487   28.356   3.6942   31.943   3.5199 -3.586111 5.102659 
1 1 1   20    5    0 o  186.991   2.1187  348.874   5.5617  367.399   12.141  333.213   10.264  191.542   3.1692  182.441   2.8128 9.101578 4.237410 
1 1 1   20    5    1 o  203.576   2.0510  414.535   5.8991  431.093   12.214  399.068   11.409  207.501   2.9432  199.651   2.8573 7.849197 4.102037 
1 1 1   20    5    2 o   24.543   2.1379   6.1302   0.7204   5.2347   1.5759   6.8843   1.3271   22.860   3.4470   26.226   2.5301 -3.366112 4.275879 
1 1 1   20    5    3 o   38.053   1.3043   14.472   0.7012   15.391   1.4500   13.612   1.3578   39.221   1.8485   36.885   1.8406 2.335850 2.608581 
1 1 1   20    5    4 o   74.060   1.3041   54.407   1.3551   64.248   2.9891   46.246   2.4791   80.134   1.8650   67.987   1.8232 12.14642 2.608157 
1 1 1   20    5    5 o  159.764   2.9303  254.533   6.5427  271.242   14.629  241.014   11.836  164.451   4.4478  155.077   3.8163 9.373886 5.860612 
1 1 1   20    5    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    5    7 o  163.031   3.5086   0.0000   0.0000  ?   ?   266.253   11.440  ?   ?   163.031   3.5086      ?      ? 
1 1 1   20    5    8 o  225.469   5.3430  510.606   24.094  510.606   24.094  ?   ?   225.469   5.3430  ?   ?       ?      ? 
1 1 1   20    5    9 o  121.206   1.5187  145.842   2.5839  124.078   4.7401  171.921   5.6801  111.346   2.1285  131.065   2.1669 -19.71879 3.037458 
1 1 1   20    5   10 o  135.276   2.1449   0.0000   0.0000  ?   ?   183.152   5.8030  ?   ?   135.276   2.1449      ?      ? 
1 1 1   20    5   11 f  137.946   1.5900  190.403   3.1002  186.439   6.0549  194.562   6.3529  136.477   2.2183  139.415   2.2784 -2.937485 3.179934 
1 1 1   20    5   12 o  268.619   2.7013  722.307   10.178  744.437   22.183  703.546   18.807  272.355   4.0724  264.883   3.5500 7.472015 5.402514 
1 1 1   20    5   13 o   14.781   3.3083   2.1615   0.7741   2.1166   1.5606   2.2057   1.5360   14.684   4.7038   14.878   4.6534 -0.1939774 6.616673 
1 1 1   20    5   14 o  162.592   1.9854  264.556   4.5495  256.668   8.6108  273.392   9.6461  160.041   2.6902  165.142   2.9205 -5.100891 3.970720 
1 1 1   20    5   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    5   16 o   90.574   1.3461   81.693   1.7087   76.173   3.1150   88.400   3.7847   87.214   1.7859   93.934   2.0146 -6.720261 2.692155 
1 1 1   20    5   17 o   29.036   2.2839   8.4776   0.9377   8.5586   1.8647   8.3958   1.8862   29.177   3.1955   28.895   3.2640 0.2822056 4.567802 
1 1 1   20    5   18 o   61.029   1.3402   37.273   1.1548   34.256   2.2211   40.541   2.4054   58.460   1.8996   63.598   1.8911 -5.138058 2.680461 
1 1 1   20    5   19 o   66.111   1.3044   43.793   1.2169   39.512   2.3624   48.341   2.5098   62.777   1.8816   69.444   1.8071 -6.667404 2.608781 
1 1 1   20    5   20 o  111.358   1.4537  123.990   2.2812  135.444   4.8814  113.940   4.2824  116.159   2.1012  106.557   2.0094 9.602074 2.907353 
1 1 1   20    5   21 o  111.653   1.7047  124.935   2.6653  130.812   5.8798  120.063   4.8753  114.000   2.5789  109.306   2.2301 4.694351 3.409383 
1 1 1   20    5   22 o   72.238   1.3971   52.444   1.4262   50.338   2.8631   54.534   2.8416   70.785   2.0224   73.692   1.9280 -2.906944 2.794179 
1 1 1   20    5   23 f   51.744   1.4947   26.758   1.0840   29.083   2.4023   24.846   1.9753   53.763   2.2342   49.725   1.9862 4.037663 2.989421 
1 1 1   20    5   24 o   32.771   1.9146   10.763   0.8789   9.7167   1.5913   12.055   1.9630   31.024   2.5646   34.518   2.8435 -3.493822 3.829155 
1 1 1   20    5   25 o   39.839   1.9734   16.129   1.1074   14.607   2.2272   17.633   2.2026   37.937   2.9354   41.741   2.6385 -3.803608 3.946879 
1 1 1   20    5   26 o   88.381   1.5112   78.556   1.8811   84.839   4.0397   73.080   3.5205   91.650   2.2039   85.112   2.0682 6.538231 3.022302 
1 1 1   20    5   27 o   17.281   3.0351   3.1802   0.8253   4.8937   1.5759   1.2964   1.7326   21.776   3.6186   12.786   4.8738 8.989159 6.070232 
1 1 1   20    5   28 o   17.592   3.4298   3.2567   1.0475   5.3821   1.7357   0.0215   2.6419   22.390   4.0222   12.793   5.5566 9.596567 6.859600 
1 1 1   20    5   29 o   90.463   1.4997   83.113   1.9090   84.578   3.6342   81.491   4.0212   91.382   1.9884   89.543   2.2454 1.839195 2.999302 
1 1 1   20    5   30 o   29.667   2.4489   9.1301   1.0182   10.064   2.2610   8.3650   1.8524   30.967   3.6507   28.367   3.2651 2.600325 4.897794 
1 1 1   20    5   31 o   24.727   3.1237   7.0604   1.1122   1.5053   2.0552   13.612   2.4238   13.436   5.2638   36.018   3.3647 -22.58217 6.247315 
1 1 1   20    5   32 o   32.020   2.7049   11.101   1.1910   9.5908   2.5805   12.396   2.2118   29.667   4.3491   34.374   3.2174 -4.706736 5.409808 
1 1 1   20    5   33 o   25.315   3.3274   7.4039   1.1324   6.4297   2.5037   8.2084   2.0675   23.065   5.4976   27.566   3.7500 -4.501476 6.654799 
1 1 1   20    5   34 o   10.804   3.3947  -1.0749   1.1364  -3.5236   2.2426   1.4408   2.3040   8.3010   4.0582   13.307   5.4431 -5.006082 6.789361 
1 1 1   20    5   35 o   11.119   3.7177  -1.5441   1.3892  -1.9139   2.2395  -0.9400   3.6587   9.3754   4.4427   12.862   5.9621 -3.486930 7.435338 
1 1 1   20    5   36 o   44.153   2.1468   20.991   1.3257   19.922   2.8293   21.934   2.4945   42.813   3.3043   45.493   2.7416 -2.680256 4.293555 
1 1 1   20    6    0 o   37.095   1.4122   13.819   0.7346   11.422   1.4346   16.334   1.5053   33.785   2.1232   40.405   1.8627 -6.619980 2.824457 
1 1 1   20    6    1 o  137.195   1.5983  188.423   3.0987  178.363   6.1501  198.639   6.2454  133.502   2.3034  140.889   2.2164 -7.387604 3.196579 
1 1 1   20    6    2 o  424.324   3.7833  1806.45   22.683  1882.66   46.894  1735.05   43.933  432.962   5.4155  415.686   5.2844 17.27676 7.566503 
1 1 1   20    6    3 o   81.071   1.3441   65.654   1.5387   61.640   2.9553   70.014   3.2102   78.490   1.8826   83.651   1.9188 -5.161163 2.688115 
1 1 1   20    6    4 o   94.295   1.7332   0.0000   0.0000  ?   ?    88.956   3.2686  ?   ?    94.295   1.7332      ?      ? 
1 1 1   20    6    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    6    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    6    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    6    8 o  366.870   3.2660  1349.73   16.934  1279.38   33.049  1423.65   34.729  357.069   4.6277  376.670   4.6100 -19.60025 6.532084 
1 1 1   20    6    9 o  205.438   2.0943  422.776   6.0829  417.027   12.273  428.427   12.061  204.048   3.0073  206.828   2.9156 -2.780228 4.188639 
1 1 1   20    6   10 o  124.415   1.4743  154.788   2.5912  149.963   5.0104  159.956   5.3668  122.411   2.0466  126.420   2.1226 -4.009041 2.948535 
1 1 1   20    6   11 o   85.441   1.3810   73.088   1.6660   72.066   3.4283   74.054   3.2410   84.857   2.0201   86.024   1.8838 -1.166779 2.762101 
1 1 1   20    6   12 o   47.275   1.5821   22.389   1.0565   23.061   2.0828   21.698   2.1443   47.997   2.1697   46.553   2.3030 1.444118 3.164116 
1 1 1   20    6   13 o  207.754   2.1178  430.374   6.1647  461.187   13.643  404.972   11.247  214.472   3.1805  201.036   2.7972 13.43614 4.235562 
1 1 1   20    6   14 o   57.299   1.5451   33.095   1.2385   36.074   2.3685   29.829   2.5958   60.027   1.9729   54.570   2.3784 5.457157 3.090173 
1 1 1   20    6   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    6   16 o  131.630   1.5114  173.679   2.8048  172.745   5.8644  174.536   5.3760  131.278   2.2336  131.983   2.0366 -0.7049255 3.022720 
1 1 1   20    6   17 o   77.205   1.3232   59.155   1.4325   50.875   2.6051   69.270   3.1826   71.263   1.8278   83.147   1.9138 -11.88402 2.646422 
1 1 1   20    6   18 o  140.163   1.6863  197.322   3.3392  185.819   6.6447  208.942   6.7123  136.042   2.4422  144.285   2.3261 -8.243134 3.372650 
1 1 1   20    6   19 o   99.317   1.3420   98.775   1.8773  101.364   3.9905   96.476   3.5451  100.532   1.9847   98.103   1.8068 2.428970 2.683973 
1 1 1   20    6   20 o   74.164   1.3105   55.191   1.3720   60.110   2.7924   50.439   2.6972   77.420   1.8034   70.908   1.9019 6.512039 2.621012 
1 1 1   20    6   21 o   15.841   3.3880   2.5807   0.8234   2.2702   1.8647   2.8262   1.4746   15.310   5.1481   16.372   4.4058 -1.062181 6.775961 
1 1 1   20    6   22 o   67.692   1.4574   45.716   1.3860   51.990   3.0413   40.461   2.5467   71.921   2.1143   63.464   2.0064 8.457630 2.914795 
1 1 1   20    6   23 o   44.867   1.9453   20.204   1.2276   23.252   2.6604   17.593   2.2794   47.986   2.7720   41.747   2.7300 6.239376 3.890626 
1 1 1   20    6   24 o   91.822   1.5884   85.187   2.0470   81.092   4.3254   88.867   3.8861   89.669   2.4119   93.975   2.0676 -4.306015 3.176817 
1 1 1   20    6   25 o   29.025   2.2855   8.6592   0.9180   7.8428   2.0060   9.3481   1.6927   27.684   3.6231   30.366   2.7871 -2.681808 4.571081 
1 1 1   20    6   26 o   69.963   1.4088   49.336   1.3860   57.671   2.8969   41.690   2.6573   75.648   1.9147   64.278   2.0670 11.37037 2.817585 
1 1 1   20    6   27 o   24.881   2.7431   6.6492   0.8813   11.044   1.9753   3.1089   1.5913   32.862   3.0055   16.901   4.5898 15.96123 5.486279 
1 1 1   20    6   28 o   41.450   1.9823   17.293   1.1407   22.917   2.6081   12.921   2.0275   47.364   2.7533   35.536   2.8527 11.82726 3.964683 
1 1 1   20    6   29 o   15.606   3.6046   2.5475   0.9032   3.3792   2.0890   1.9139   1.5913   17.442   5.4211   13.770   4.7522 3.671279 7.209134 
1 1 1   20    6   30 o   51.146   1.7882   26.660   1.2876   30.235   2.7709   23.556   2.4054   54.323   2.5504   47.969   2.5072 6.354271 3.576449 
1 1 1   20    6   31 o   31.611   2.6751   10.621   1.1956   10.617   2.4207   10.626   2.3624   31.579   3.8328   31.642   3.7329 -0.6312943E-01 5.350233 
1 1 1   20    6   32 o   23.761   3.2094   6.2454   1.0464   4.0643   1.8985   8.9242   2.3316   18.745   4.9788   28.778   4.0511 -10.03325 6.418736 
1 1 1   20    6   33 o   45.763   1.7206   21.648   1.1130   20.684   2.1750   22.659   2.2794   44.721   2.4317   46.806   2.4350 -2.084656 3.441272 
1 1 1   20    6   34 o   27.872   3.0435   8.8251   1.1355   8.3927   2.5467   9.1730   2.0490   26.626   4.9672   29.119   3.5183 -2.493767 6.086995 
1 1 1   20    6   35 o   82.398   1.8962   71.436   2.1930   68.684   4.6387   73.903   4.1595   80.592   2.8779   84.203   2.4699 -3.610924 3.792445 
1 1 1   20    6   36 o   11.310   3.5956   0.0106   1.1537  -0.2642   1.9630   0.4024   2.7986   10.168   4.5805   12.453   5.5437 -2.285030 7.191210 
1 1 1   20    7    0 o   85.079   1.4300   72.092   1.7081   77.252   3.7417   67.759   3.1427   87.864   2.1293   82.294   1.9094 5.569817 2.859992 
1 1 1   20    7    1 o  201.346   2.0381  400.966   5.7332  467.162   13.028  348.942   10.239  215.995   3.0159  186.697   2.7421 29.29805 4.076147 
1 1 1   20    7    2 o  132.889   1.5471  175.461   2.8877  197.797   6.3498  156.832   5.2961  140.587   2.2583  125.190   2.1152 15.39603 3.094227 
1 1 1   20    7    3 o  138.005   1.5461  190.510   3.0057  192.166   6.3529  189.023   5.7047  138.569   2.2923  137.441   2.0753 1.127899 3.092205 
1 1 1   20    7    4 o  164.047   3.5645   0.0000   0.0000  ?   ?   269.626   11.695  ?   ?   164.047   3.5645      ?      ? 
1 1 1   20    7    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    7    6 o  176.423   3.1360  311.682   11.065  311.682   11.065  ?   ?   176.423   3.1360  ?   ?       ?      ? 
1 1 1   20    7    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    7    8 o  115.682   2.0116   0.0000   0.0000  ?   ?   133.915   4.6541  ?   ?   115.682   2.0116      ?      ? 
1 1 1   20    7    9 o  135.287   2.1141   0.0000   0.0000  ?   ?   183.174   5.7201  ?   ?   135.287   2.1141      ?      ? 
1 1 1   20    7   10 o  223.706   2.1706  501.192   6.8645  481.536   13.489  521.561   13.978  219.241   3.0763  228.172   3.0629 -8.931564 4.341136 
1 1 1   20    7   11 o   32.847   1.9265   10.896   0.8754   7.8950   1.6773   14.171   1.8309   28.073   2.9875   37.622   2.4333 -9.549286 3.853036 
1 1 1   20    7   12 o   84.474   1.3532   70.125   1.5893   58.260   2.7832   85.918   3.7048   76.299   1.8239   92.649   1.9994 -16.34973 2.706320 
1 1 1   20    7   13 o  102.476   1.3590  105.530   1.9566   97.662   4.0612  112.844   3.7755   98.768   2.0559  106.183   1.7778 -7.414856 2.717986 
1 1 1   20    7   14 o   58.538   1.4956   34.437   1.2292   36.369   2.3501   32.317   2.5774   60.272   1.9496   56.803   2.2687 3.468376 2.991299 
1 1 1   20    7   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    7   16 o  120.777   1.5150  145.262   2.5682  133.110   4.7002  159.900   5.6617  115.257   2.0390  126.298   2.2414 -11.04087 3.030087 
1 1 1   20    7   17 o   75.256   1.4815   56.291   1.5308   53.437   2.6450   60.211   3.6342   73.034   1.8108   77.477   2.3453 -4.442963 2.963020 
1 1 1   20    7   18 o   38.964   1.6667   15.230   0.9178   15.833   1.8893   14.660   1.7848   39.713   2.3787   38.215   2.3352 1.497318 3.333371 
1 1 1   20    7   19 o   30.954   1.8846   9.6240   0.8219   8.3896   1.5790   10.964   1.7142   28.882   2.7336   33.026   2.5952 -4.144466 3.769237 
1 1 1   20    7   20 o   28.799   1.9107   8.3778   0.7724   9.7505   1.5729   7.0533   1.5176   31.137   2.5257   26.461   2.8676 4.676210 3.821304 
1 1 1   20    7   21 o   74.610   1.4791   55.942   1.5595   57.155   3.0781   54.697   3.1611   75.438   2.0402   73.782   2.1422 1.655930 2.958243 
1 1 1   20    7   22 o   74.659   1.2315   55.951   1.2987   55.296   2.6634   56.574   2.5344   74.225   1.7942   75.094   1.6875 -0.8686981 2.463054 
1 1 1   20    7   23 o   66.837   1.4877   44.882   1.3805   45.373   3.1150   44.492   2.4791   67.123   2.3204   66.551   1.8626 0.5723419 2.975433 
1 1 1   20    7   24 o   76.665   1.4076   59.125   1.5258   59.210   3.0198   59.038   3.0843   76.726   1.9679   76.604   2.0131 0.1217957 2.815189 
1 1 1   20    7   25 o   15.486   3.3189   2.1733   0.8475   0.5284   1.4561   4.4636   2.0275   10.694   4.3429   20.277   5.0199 -9.582650 6.637734 
1 1 1   20    7   26 o   24.611   3.0489   6.5275   1.0074   7.6616   1.8954   5.2408   2.1504   27.323   3.4685   21.899   5.0153 5.424454 6.097880 
1 1 1   20    7   27 o   45.897   1.8342   21.602   1.1764   18.159   2.3808   24.966   2.3255   42.179   2.8222   49.614   2.3436 -7.434547 3.668434 
1 1 1   20    7   28 o   66.416   1.5028   44.619   1.4014   36.855   2.6604   53.262   2.9614   60.286   2.2064   72.546   2.0410 -12.26015 3.005690 
1 1 1   20    7   29 o   74.615   1.6447   56.800   1.7295   53.308   3.5359   60.144   3.3853   72.296   2.4454   76.934   2.2001 -4.638435 3.289480 
1 1 1   20    7   30 o   10.840   3.2707   0.2262   0.8783   0.5284   1.5606  -0.1628   2.0091   10.773   4.4538   10.907   4.7910 -0.1344776 6.541380 
1 1 1   20    7   31 o   28.071   2.6157   8.3591   1.0380   8.0302   2.0398   8.6999   2.1135   27.505   3.7081   28.637   3.6903 -1.131908 5.231438 
1 1 1   20    7   32 o   9.3556   3.0422  -1.3561   0.8579  -2.5928   1.4039   0.5868   2.2057   6.4905   3.1825   12.221   5.1856 -5.730256 6.084312 
1 1 1   20    7   33 o   10.643   3.0886   0.2948   0.7795  -0.8847   1.4070   1.7603   1.7480   8.0553   3.7198   13.231   4.9317 -5.175702 6.177291 
1 1 1   20    7   34 o   16.501   3.3668   3.2058   0.8439   4.2762   1.8125   2.2733   1.5790   18.913   4.7854   14.090   4.7373 4.822493 6.733699 
1 1 1   20    7   35 o   20.622   3.4199   5.1764   1.0316   6.7523   1.9599   3.4253   2.1780   24.634   3.9781   16.610   5.5638 8.024271 6.839717 
1 1 1   20    7   36 o   32.193   3.4980   12.534   1.3072   11.763   3.6495   12.964   2.0367   29.559   6.3557   34.826   2.9241 -5.267187 6.996088 
1 1 1   20    8    0 o  137.700   1.6652  188.631   3.2247  211.513   7.0226  169.203   5.9627  145.372   2.4154  130.027   2.2929 15.34486 3.330378 
1 1 1   20    8    1 o   82.639   1.3879   68.077   1.6133   79.592   3.4437   57.929   3.0351   89.190   1.9306   76.088   1.9945 13.10146 2.775790 
1 1 1   20    8    2 o  100.386   1.4657  100.492   2.0728   93.908   3.8861  108.018   4.4421   96.877   2.0057  103.896   2.1378 -7.018997 2.931356 
1 1 1   20    8    3 o  332.013   4.3024  1106.87   20.172  1162.78   42.102  1055.45   38.726  340.018   6.1911  324.009   5.9760 16.00867 8.604795 
1 1 1   20    8    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    8    5 o  136.496   3.5008   0.0000   0.0000  ?   ?   186.633   9.5570  ?   ?   136.496   3.5008      ?      ? 
1 1 1   20    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    8    7 o  188.256   2.7545  341.309   6.2978  400.736   19.314  312.554   9.3450  199.817   4.8328  176.695   2.6444 23.12190 5.509011 
1 1 1   20    8    8 o  282.195   2.7046  798.738   10.786  778.592   21.830  818.414   21.320  278.659   3.9169  285.732   3.7307 -7.072815 5.409283 
1 1 1   20    8    9 o   91.807   1.3664   82.549   1.7334  100.162   4.1441   69.885   2.9798  100.041   2.0712   83.572   1.7828 16.46880 2.732807 
1 1 1   20    8   10 o   87.324   2.0070   0.0000   0.0000  ?   ?    76.315   3.5051  ?   ?    87.324   2.0070      ?      ? 
1 1 1   20    8   11 o  238.565   3.1458   0.0000   0.0000  ?   ?   570.323   15.010  ?   ?   238.565   3.1458      ?      ? 
1 1 1   20    8   12 o  209.629   2.2358  439.251   6.6113  405.571   12.528  476.888   13.999  201.152   3.1140  218.106   3.2092 -16.95378 4.471696 
1 1 1   20    8   13 o  181.572   1.9468  328.651   4.9570  353.587   10.933  307.968   9.0685  187.818   2.9106  175.327   2.5862 12.49077 3.893572 
1 1 1   20    8   14 o   59.034   1.7519   35.277   1.4410   30.185   2.9952   39.997   2.7771   54.875   2.7291   63.194   2.1973 -8.319019 3.503718 
1 1 1   20    8   15 o   62.969   1.5402   40.039   1.3442   42.679   2.4699   36.885   2.9491   65.280   1.8918   60.658   2.4310 4.622341 3.080309 
1 1 1   20    8   16 o   60.990   1.3226   37.310   1.1361   38.213   2.1780   36.326   2.3747   61.768   1.7631   60.213   1.9719 1.555504 2.645145 
1 1 1   20    8   17 o  125.774   1.6384  157.459   2.8898  142.028   5.2593  176.280   6.4143  119.005   2.2097  132.544   2.4197 -13.53828 3.276832 
1 1 1   20    8   18 o   71.780   1.3929   51.465   1.3896   53.511   3.1519   49.852   2.4852   73.031   2.1579   70.529   1.7619 2.502197 2.785810 
1 1 1   20    8   19 o   45.942   1.3953   21.101   0.9027   19.845   1.6896   22.542   1.9384   44.484   1.8991   47.400   2.0448 -2.915867 2.790647 
1 1 1   20    8   20 o   19.931   2.6796   4.2741   0.7166   5.5450   1.3455   2.8262   1.5329   23.459   2.8678   16.403   4.5273 7.056658 5.359144 
1 1 1   20    8   21 o   86.919   1.3808   75.484   1.6883   82.557   3.6649   69.443   3.1304   90.663   2.0212   83.175   1.8818 7.488182 2.761565 
1 1 1   20    8   22 o   55.377   1.4806   30.832   1.1579   33.156   2.3470   28.570   2.2856   57.444   2.0429   53.310   2.1436 4.133774 2.961164 
1 1 1   20    8   23 o   42.533   1.7338   17.947   1.0280   14.617   1.8217   22.260   2.3593   38.085   2.3916   46.981   2.5109 -8.895790 3.467656 
1 1 1   20    8   24 o   66.913   1.5257   45.213   1.4382   41.592   2.9184   48.731   2.8355   64.239   2.2715   69.587   2.0373 -5.348434 3.051332 
1 1 1   20    8   25 o   81.162   1.4745   66.512   1.6885   70.146   3.3270   62.767   3.4283   83.445   1.9935   78.879   2.1732 4.565445 2.949019 
1 1 1   20    8   26 o   43.382   1.7950   19.297   1.0829   21.780   2.0705   16.573   2.2702   46.411   2.2306   40.354   2.8129 6.057400 3.590000 
1 1 1   20    8   27 o   56.402   1.5783   32.443   1.2470   28.637   2.5651   36.044   2.4269   53.099   2.4154   59.706   2.0324 -6.606941 3.156690 
1 1 1   20    8   28 o   43.216   1.9870   19.371   1.1894   15.673   2.4484   22.865   2.3132   39.028   3.1367   47.404   2.4399 -8.375275 3.973899 
1 1 1   20    8   29 o   41.636   1.8929   17.562   1.0830   16.368   1.8678   19.209   2.5774   40.090   2.3295   43.182   2.9843 -3.091770 3.785858 
1 1 1   20    8   30 o   10.746   3.3297  -0.1209   0.9372   0.3809   1.5268  -0.9185   2.4269   10.412   4.3610   11.079   5.0328 -0.6671267 6.659366 
1 1 1   20    8   31 o   11.960   3.4735   0.7499   0.9557   0.0737   1.8708   1.4561   1.9538   10.775   4.6780   13.145   5.1359 -2.369380 6.946987 
1 1 1   20    8   32 o   39.457   2.0948   16.365   1.1512   19.584   2.3101   13.167   2.2948   43.518   2.6542   35.397   3.2415 8.121220 4.189552 
1 1 1   20    8   33 o   37.152   2.4994   14.835   1.3036   15.001   2.4545   14.647   2.7802   37.560   3.2675   36.744   3.7831 0.8155861 4.998867 
1 1 1   20    8   34 o   24.298   2.8413   6.6632   0.9446   5.7170   1.8893   7.6093   1.8893   22.172   4.4171   26.424   3.5750 -4.251665 5.682583 
1 1 1   20    8   35 o   85.914   1.6785   76.953   2.0360   72.170   4.0765   81.724   4.0673   83.130   2.4519   88.698   2.2928 -5.568245 3.356910 
1 1 1   20    8   36 o   20.626   4.9311   6.3119   1.7223   5.9904   4.3223   6.5249   2.8631   19.465   7.6321   21.786   6.2460 -2.321299 9.862130 
1 1 1   20    9    0 o  171.079   1.9458  292.962   4.7070  299.486   9.5447  286.614   9.2866  172.957   2.7593  169.201   2.7443 3.756546 3.891600 
1 1 1   20    9    1 o  154.103   1.7240  232.965   3.6762  280.480   8.7368  198.448   6.3467  167.389   2.6097  140.818   2.2535 26.57156 3.448050 
1 1 1   20    9    2 o   55.514   1.3019   30.799   1.0210   32.615   2.1135   29.101   1.9753   57.095   1.8509   53.932   1.8313 3.163418 2.603728 
1 1 1   20    9    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    9    5 o   60.255   2.2849   36.126   1.9299   44.040   4.2056   29.414   3.5666   66.316   3.1709   54.194   3.2906 12.12208 4.569735 
1 1 1   20    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    9    7 o  154.012   1.7154  236.378   3.7044  251.305   8.1531  223.949   6.7891  158.438   2.5729  149.585   2.2693 8.853577 3.430726 
1 1 1   20    9    8 o  169.832   2.5722   0.0000   0.0000  ?   ?   288.774   8.7368  ?   ?   169.832   2.5722      ?      ? 
1 1 1   20    9    9 f  214.016   3.0675   0.0000   0.0000  ?   ?   458.846   13.130  ?   ?   214.016   3.0675      ?      ? 
1 1 1   20    9   10 o   82.292   1.2288   67.787   1.4292   65.031   2.8570   70.545   2.8600   80.617   1.7719   83.967   1.7031 -3.350365 2.457684 
1 1 1   20    9   11 o   73.746   1.3258   54.439   1.3801   54.089   2.8539   54.768   2.6726   73.514   1.9410   73.978   1.8064 -0.4640656 2.651525 
1 1 1   20    9   12 f   33.142   2.0772   11.117   0.9477   14.825   1.9937   7.7568   1.8063   38.471   2.5912   27.814   3.2472 10.65726 4.154352 
1 1 1   20    9   13 o  119.263   1.4911  142.410   2.5141  137.020   4.9705  147.926   5.0872  116.979   2.1245  121.548   2.0927 -4.568497 2.982102 
1 1 1   20    9   14 o  170.520   2.6948  292.660   6.4790  281.690   13.363  302.985   12.577  167.372   3.9921  173.668   3.6209 -6.296341 5.389594 
1 1 1   20    9   15 o   87.756   1.5051   77.087   1.8639   69.602   3.6004   85.122   3.8646   83.341   2.1600   92.171   2.0964 -8.829956 3.010114 
1 1 1   20    9   16 o   69.728   1.5346   48.331   1.5019   56.095   3.3147   41.899   2.7464   74.802   2.2157   64.654   2.1239 10.14745 3.069208 
1 1 1   20    9   17 o   50.326   1.5025   25.347   1.0598   26.054   2.3163   24.751   1.9538   50.961   2.2726   49.691   1.9660 1.270134 3.004955 
1 1 1   20    9   18 o   70.527   1.3530   49.599   1.3425   55.118   2.9153   44.888   2.4883   74.138   1.9661   66.915   1.8593 7.222939 2.706055 
1 1 1   20    9   19 o  106.215   1.5690  113.717   2.3436  103.370   4.7892  123.632   4.5896  101.436   2.3607  110.993   2.0675 -9.556961 3.138077 
1 1 1   20    9   20 o   69.497   1.3462   48.633   1.3132   51.192   2.5037   45.810   2.7617   71.445   1.7522   67.550   2.0442 3.895233 2.692379 
1 1 1   20    9   21 f   89.343   1.3826   80.039   1.7445   85.469   3.6311   75.018   3.3577   92.253   1.9680   86.433   1.9424 5.819283 2.765117 
1 1 1   20    9   22 o   75.905   1.4784   58.506   1.5485   52.829   3.4161   63.212   2.8324   72.450   2.3575   79.359   1.7845 -6.909554 2.956770 
1 1 1   20    9   23 f   22.751   2.5958   5.3266   0.8114   6.3867   1.7357   4.3960   1.5237   25.064   3.4625   20.437   3.8684 4.626930 5.191658 
1 1 1   20    9   24 o   68.023   1.4882   46.584   1.4240   46.787   3.0321   46.406   2.6849   68.134   2.2251   67.912   1.9768 0.2223206 2.976322 
1 1 1   20    9   25 o   34.531   1.8094   12.079   0.8789   12.187   1.6650   11.959   1.8616   34.720   2.3978   34.343   2.7104 0.3770103 3.618796 
1 1 1   20    9   26 o   15.882   3.3576   2.6770   0.8229   3.3024   1.6804   2.0767   1.6128   17.431   4.7088   14.332   4.7877 3.099722 6.715287 
1 1 1   20    9   27 o   43.645   1.7559   19.583   1.0642   17.004   2.2548   21.888   2.0152   40.807   2.7628   46.484   2.1677 -5.676727 3.511709 
1 1 1   20    9   28 o   73.374   1.3757   54.391   1.4261   51.244   2.7587   57.760   2.9522   71.182   1.9377   75.565   1.9534 -4.383179 2.751477 
1 1 1   20    9   29 o   54.038   1.6817   29.125   1.2481   25.215   2.1197   34.723   3.0351   49.827   2.1270   58.248   2.6054 -8.420856 3.363351 
1 1 1   20    9   30 o   11.579   3.3774   0.6535   0.9008   1.0691   1.8186   0.2458   1.7848   12.294   4.9098   10.864   4.6390 1.429943 6.754727 
1 1 1   20    9   31 o   22.068   3.4726   5.7200   1.0414   4.2885   2.5436   6.7123   1.7633   18.944   5.9989   25.192   3.4998 -6.247393 6.945140 
1 1 1   20    9   32 o   50.187   2.0030   26.106   1.3785   26.868   3.2348   25.541   2.4023   50.556   3.1993   49.818   2.4111 0.7372780 4.006059 
1 1 1   20    9   33 o   41.549   2.2801   18.309   1.3267   17.940   2.4453   18.745   2.9000   41.284   2.9616   41.814   3.4677 -0.5300674 4.560209 
1 1 1   20    9   34 o   10.198   3.3520  -1.0872   1.1412  -1.2380   2.0459  -0.8970   2.5805   9.4365   4.4065   10.960   5.0523 -1.523938 6.703969 
1 1 1   20    9   35 o   14.844   3.6865   2.5948   0.9812   1.9046   2.0982   3.2010   1.8432   13.569   5.3181   16.118   5.1068 -2.549457 7.373033 
1 1 1   20    9   36 o   13.608   4.0811   0.9806   1.4660   3.3823   2.9522  -1.3885   2.9123   16.203   6.3168   11.013   5.1690 5.190094 8.162111 
1 1 1   20   10    0 o  306.227   2.8238  936.264   12.183  1024.50   26.121  859.146   22.831  319.676   4.0856  292.777   3.8991 26.89911 5.647525 
1 1 1   20   10    1 o  104.214   2.4467   0.0000   0.0000  ?   ?   108.703   5.0995  ?   ?   104.214   2.4467      ?      ? 
1 1 1   20   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   10    4 o  117.582   2.8047  138.409   6.5956  138.409   6.5956  ?   ?   117.582   2.8047  ?   ?       ?      ? 
1 1 1   20   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   10    6 o  137.580   2.3601   0.0000   0.0000  ?   ?   189.453   6.4942  ?   ?   137.580   2.3601      ?      ? 
1 1 1   20   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   10    8 f  112.101   1.5383  125.778   2.4377  125.685   4.9582  125.869   4.7954  112.058   2.2123  112.144   2.1381 -0.8549500E-01 3.076639 
1 1 1   20   10    9 o  198.000   2.7617   0.0000   0.0000  ?   ?   392.620   10.936  ?   ?   198.000   2.7617      ?      ? 
1 1 1   20   10   10 f  114.730   1.9118   0.0000   0.0000  ?   ?   131.730   4.3868  ?   ?   114.730   1.9118      ?      ? 
1 1 1   20   10   11 o   98.942   1.4078   97.878   1.9678   91.693   3.8093  104.488   4.0704   95.712   1.9900  102.172   1.9919 -6.459763 2.815630 
1 1 1   20   10   12 o  203.635   2.2437  414.213   6.4166  393.314   11.849  438.899   13.996  198.084   2.9908  209.186   3.3454 -11.10168 4.487359 
1 1 1   20   10   13 o   46.524   1.5462   21.632   1.0154   23.341   2.1289   20.072   1.9415   48.277   2.2049   44.770   2.1683 3.506607 3.092413 
1 1 1   20   10   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   10   15 o  179.646   2.0469  323.583   5.1903  336.055   10.872  312.189   9.9318  182.935   2.9715  176.357   2.8158 6.578049 4.093718 
1 1 1   20   10   16 o   86.587   1.3382   75.043   1.6340   73.470   3.1119   76.782   3.4406   85.639   1.8169   87.534   1.9653 -1.895615 2.676481 
1 1 1   20   10   17 o   75.999   1.3066   57.866   1.4011   52.080   2.7218   64.005   2.8877   72.081   1.8880   79.916   1.8067 -7.835678 2.613181 
1 1 1   20   10   18 o   59.359   1.2645   35.286   1.0604   37.758   2.1873   32.959   2.0582   61.376   1.7819   57.342   1.7947 4.033394 2.529022 
1 1 1   20   10   19 o   57.933   1.5296   33.808   1.2420   32.161   2.6419   35.270   2.3439   56.578   2.3348   59.288   1.9767 -2.710796 3.059183 
1 1 1   20   10   20 o   39.057   1.7958   15.776   0.9536   11.416   1.9722   19.857   1.8463   33.646   2.9308   44.468   2.0759 -10.82208 3.591564 
1 1 1   20   10   21 o   55.996   1.4710   31.692   1.1486   39.125   2.3716   24.711   2.2272   62.423   1.8996   49.569   2.2466 12.85366 2.942039 
1 1 1   20   10   22 o   79.420   1.5532   63.458   1.7420   62.905   3.5850   63.980   3.3884   79.069   2.2670   79.772   2.1238 -0.7028656 3.106450 
1 1 1   20   10   23 o  105.891   1.5807  112.369   2.3546  103.333   4.3653  122.951   5.1118  101.319   2.1542  110.463   2.3138 -9.144409 3.161398 
1 1 1   20   10   24 o   65.440   1.4424   43.137   1.3198   43.331   2.4330   42.907   2.8846   65.640   1.8533   65.240   2.2108 0.3998032 2.884837 
1 1 1   20   10   25 o   69.224   1.6358   48.514   1.5897   57.145   3.2840   40.415   3.0812   75.243   2.1822   63.205   2.4375 12.03820 3.271607 
1 1 1   20   10   26 o   29.829   2.7935   9.2620   1.1674   8.6323   2.4607   9.8304   2.2211   28.770   4.2764   30.889   3.5953 -2.118479 5.586913 
1 1 1   20   10   27 o   41.192   1.9724   17.355   1.1470   16.718   2.3378   17.968   2.2518   40.416   2.8921   41.968   2.6828 -1.551235 3.944823 
1 1 1   20   10   28 o   9.2009   2.7497  -0.1567   0.6537  -1.1336   1.2687   0.8817   1.3486   7.4016   3.4616   11.000   4.2733 -3.598623 5.499429 
1 1 1   20   10   29 o   51.123   1.7728   26.908   1.2609   24.558   2.7126   28.951   2.3562   48.896   2.7738   53.349   2.2083 -4.452309 3.545510 
1 1 1   20   10   30 o   42.080   2.2153   18.446   1.3125   18.208   2.7587   18.662   2.5037   41.726   3.3057   42.433   2.9501 -0.7071724 4.430638 
1 1 1   20   10   31 f   10.328   3.3532  -0.7602   0.9926  -0.1751   1.4868  -1.9354   2.9860   9.3357   4.1109   11.320   5.2988 -1.983839 6.706474 
1 1 1   20   10   32 o   26.288   2.8485   7.6800   0.9758   11.775   2.1350   4.2332   1.7971   33.436   3.1928   19.141   4.7183 14.29433 5.697002 
1 1 1   20   10   33 o   58.093   1.9220   35.166   1.5739   33.085   2.9676   37.515   3.3515   56.345   2.6334   59.841   2.8004 -3.495476 3.844065 
1 1 1   20   10   34 o   22.266   3.1402   5.9789   1.0079   2.4023   1.9476   9.8150   2.0890   14.479   5.2312   30.053   3.4754 -15.57403 6.280438 
1 1 1   20   10   35 f   53.538   1.6133   29.730   1.2157   31.688   2.6173   28.032   2.2702   55.091   2.3755   51.986   2.1835 3.104626 3.226534 
1 1 1   20   10   36 o   23.253   4.8323   7.9743   1.6962   7.8520   3.9322   8.0671   2.9829   22.150   7.4758   24.355   6.1251 -2.204586 9.664598 
1 1 1   20   11    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   11    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   11    3 o  162.688   2.8824   0.0000   0.0000  ?   ?   264.984   9.3788  ?   ?   162.688   2.8824      ?      ? 
1 1 1   20   11    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   11    5 o  167.145   4.3393  280.203   14.506  280.203   14.506  ?   ?   167.145   4.3393  ?   ?       ?      ? 
1 1 1   20   11    6 o   90.349   2.0894   81.691   3.7755   81.691   3.7755  ?   ?    90.349   2.0894  ?   ?       ?      ? 
1 1 1   20   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   11    8 o  117.868   2.0889   0.0000   0.0000  ?   ?   139.045   4.9244  ?   ?   117.868   2.0889      ?      ? 
1 1 1   20   11    9 o  245.433   3.3094   0.0000   0.0000  ?   ?   603.688   16.245  ?   ?   245.433   3.3094      ?      ? 
1 1 1   20   11   10 o   60.139   1.2744   36.375   1.0754   33.098   2.2303   39.426   2.0767   57.507   1.9391   62.771   1.6542 -5.264400 2.548814 
1 1 1   20   11   11 o   26.948   2.3826   7.3662   0.8924   8.9057   1.7818   5.8214   1.7879   29.809   2.9886   24.086   3.7114 5.722931 4.765120 
1 1 1   20   11   12 f   54.728   1.6022   30.299   1.2224   25.630   2.5190   34.701   2.3747   50.582   2.4901   58.874   2.0167 -8.292488 3.204318 
1 1 1   20   11   13 f  120.035   1.7778  144.257   3.0155  151.188   6.2177  137.730   5.8552  122.830   2.5310  117.239   2.4971 5.591164 3.555527 
1 1 1   20   11   14 o  164.884   2.7404  273.246   6.3056  277.162   13.981  270.029   11.486  165.864   4.2145  163.903   3.5040 1.960754 5.480847 
1 1 1   20   11   15 o   33.063   1.8369   11.296   0.8202   15.151   1.6435   7.4557   1.6374   38.881   2.1135   27.244   3.0050 11.63711 3.673813 
1 1 1   20   11   16 o   84.531   1.3668   71.671   1.6314   69.237   3.3239   74.017   3.2041   83.114   1.9996   85.948   1.8640 -2.833946 2.733638 
1 1 1   20   11   17 o   63.637   1.3383   40.727   1.1971   46.621   2.4269   34.990   2.3624   68.204   1.7791   59.070   1.9996 9.133991 2.676536 
1 1 1   20   11   18 o   11.585   2.9957   0.7852   0.7057   2.0183   1.4254  -0.4239   1.3978   14.189   4.4904   8.9802   3.9664 5.208851 5.991393 
1 1 1   20   11   19 o  157.781   1.8736  250.553   4.1789  253.787   8.2637  247.244   8.4541  158.829   2.6014  156.733   2.6970 2.096039 3.747171 
1 1 1   20   11   20 o   85.641   1.4369   73.999   1.7243   68.653   3.6342   78.824   3.2809   82.654   2.1984   88.629   1.8509 -5.974678 2.873846 
1 1 1   20   11   21 o   56.037   1.4820   31.126   1.1557   40.483   2.6204   23.743   2.0675   63.472   2.0642   48.602   2.1269 14.86996 2.963928 
1 1 1   20   11   22 o   38.789   1.5602   15.089   0.8526   16.180   1.8248   14.131   1.6005   40.094   2.2756   37.484   2.1350 2.609959 3.120344 
1 1 1   20   11   23 o   16.775   3.2881   3.0020   0.8256   2.0736   1.9507   3.6833   1.4316   14.913   5.2504   18.637   3.9599 -3.724174 6.576253 
1 1 1   20   11   24 o   38.056   1.8055   15.079   0.9191   9.1638   1.7818   21.381   1.8985   30.042   2.9654   46.070   2.0605 -16.02718 3.610968 
1 1 1   20   11   25 o   13.557   3.5583   1.5260   0.8758   2.1043   2.1565   1.1305   1.4746   15.158   5.5018   11.955   4.5139 3.202377 7.116545 
1 1 1   20   11   26 o   37.905   1.7517   14.407   0.9219   10.635   1.6558   19.145   2.0797   32.356   2.5587   43.454   2.3930 -11.09813 3.503359 
1 1 1   20   11   27 o   11.367   3.4807  -0.0141   1.0282   0.0399   1.9599  -0.0737   2.1627   11.181   4.8200   11.553   5.0228 -0.3720016 6.961383 
1 1 1   20   11   28 o   20.949   3.6251   4.9298   1.0613   4.8261   2.2856   5.0196   1.9814   20.629   5.4552   21.270   4.7754 -0.6400375 7.250109 
1 1 1   20   11   29 o   29.149   4.0512   10.664   1.4757   5.9320   3.8492   13.606   2.3931   22.123   7.3965   36.175   3.3076 -14.05229 8.102399 
1 1 1   20   11   30 o   9.7718   3.0071  -0.1148   0.7816  -0.6052   1.4930   0.4239   1.6404   8.7924   3.9760   10.751   4.5125 -1.958685 6.014191 
1 1 1   20   11   31 o   16.960   3.6123   3.1098   0.9761   1.4776   1.7142   5.2685   2.2671   12.767   4.8532   21.154   5.3518 -8.387401 7.224596 
1 1 1   20   11   32 o   35.163   2.6683   13.769   1.2366   16.444   2.2272   10.429   2.7802   39.708   2.8045   30.617   4.5402 9.090635 5.336511 
1 1 1   20   11   33 o   58.605   1.6986   35.598   1.4061   34.102   2.8355   37.070   2.7894   57.321   2.4733   59.888   2.3288 -2.566078 3.397156 
1 1 1   20   11   34 o   13.939   3.7722   1.8777   1.0964   0.6420   2.3501   2.9583   2.0552   12.189   5.2665   15.689   5.4019 -3.500269 7.544357 
1 1 1   20   11   35 o   40.865   1.8802   17.509   1.0797   20.284   2.3593   15.166   1.9907   43.802   2.6931   37.927   2.6243 5.875019 3.760303 
1 1 1   20   11   36 o   18.917   4.2968   4.8174   1.3787   7.6216   3.0321   2.4791   2.5283   23.268   6.3430   14.567   5.7980 8.700516 8.593684 
1 1 1   20   12    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    1 o  147.627   2.1194  218.226   4.4244  220.723   8.8320  215.719   8.8658  148.475   2.9742  146.779   3.0201 1.695602 4.238760 
1 1 1   20   12    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    4 o   74.140   1.8653   53.687   1.8444   61.956   4.7923   48.513   2.9983   78.655   3.0464   69.626   2.1531 9.028915 3.730503 
1 1 1   20   12    5 o   15.030   3.1048   2.2797   0.7034   1.7940   1.3179   2.8355   1.5084   13.526   4.3216   16.534   4.4590 -3.007303 6.209519 
1 1 1   20   12    6 o   80.906   1.7637   0.0000   0.0000  ?   ?    65.495   2.8539  ?   ?    80.906   1.7637      ?      ? 
1 1 1   20   12    7 o   35.797   1.6499   12.638   0.8200   14.613   1.9139   11.158   1.4346   38.205   2.5047   33.388   2.1484 4.816711 3.299873 
1 1 1   20   12    8 o   22.318   2.6589   5.5283   0.7536   2.8938   1.6312   7.7906   1.4008   16.741   4.6876   27.894   2.5109 -11.15300 5.317705 
1 1 1   20   12    9 o   87.555   2.2350   76.739   3.9137   76.739   3.9137  ?   ?    87.555   2.2350  ?   ?       ?      ? 
1 1 1   20   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12   11 o  148.717   2.2836   0.0000   0.0000  ?   ?   221.473   6.7922  ?   ?   148.717   2.2836      ?      ? 
1 1 1   20   12   12 o  149.436   2.3216  224.073   4.8456  223.534   10.651  224.523   8.8904  149.227   3.5686  149.644   2.9705 -0.4168243 4.643137 
1 1 1   20   12   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12   14 o  102.446   1.4989  105.199   2.1487  104.774   4.6848  105.560   3.9690  102.237   2.2912  102.655   1.9332 -0.4182816 2.997763 
1 1 1   20   12   15 o   76.289   1.4289   58.024   1.5122   60.955   3.4621   55.751   2.6849   77.974   2.2201   74.604   1.7995 3.370163 2.857746 
1 1 1   20   12   16 o   58.350   1.3040   34.138   1.0749   33.285   2.1873   34.962   2.1135   57.629   1.8977   59.071   1.7890 -1.441467 2.608015 
1 1 1   20   12   17 o   76.641   1.2695   58.608   1.3687   63.553   2.9676   54.374   2.5405   79.621   1.8635   73.661   1.7245 5.960915 2.539024 
1 1 1   20   12   18 o   14.577   2.6366   2.1298   0.6024   3.7325   1.2780   0.7004   1.1397   18.929   3.5074   10.226   3.9375 8.702935 5.273137 
1 1 1   20   12   19 o   81.147   1.4100   66.083   1.6160   71.298   3.2993   61.077   3.1672   84.289   1.9571   78.004   2.0302 6.285431 2.819930 
1 1 1   20   12   20 o   82.028   1.3122   67.167   1.5146   58.884   2.8201   76.775   3.2717   76.597   1.8409   87.458   1.8704 -10.86084 2.624354 
1 1 1   20   12   21 o   79.194   1.5360   63.033   1.7197   60.958   3.3731   65.191   3.5082   77.867   2.1659   80.522   2.1784 -2.655861 3.071920 
1 1 1   20   12   22 f   55.344   1.4382   30.759   1.1242   32.330   2.3378   29.304   2.1658   56.699   2.0616   53.988   2.0058 2.710426 2.876322 
1 1 1   20   12   23 o   54.406   1.3995   29.777   1.0767   30.056   2.1443   29.494   2.1627   54.666   1.9612   54.146   1.9971 0.5193939 2.799066 
1 1 1   20   12   24 o   45.530   1.8572   21.318   1.1685   17.301   2.4361   25.021   2.2456   41.268   2.9515   49.791   2.2551 -8.522560 3.714400 
1 1 1   20   12   25 o   49.724   1.5132   24.929   1.0460   24.582   1.8831   25.362   2.3531   49.386   1.9066   50.062   2.3502 -0.6759758 3.026312 
1 1 1   20   12   26 o   24.259   3.0098   6.0862   0.9727   2.6880   1.6374   11.059   2.3962   15.819   4.7762   32.700   3.6639 -16.88054 6.019669 
1 1 1   20   12   27 o   37.274   1.9749   14.104   1.0270   15.268   2.3194   13.179   1.8432   38.580   3.0059   35.967   2.5623 2.612492 3.949823 
1 1 1   20   12   28 o   24.771   2.4048   6.3483   0.8397   7.1117   1.7818   5.6678   1.5882   26.175   3.4036   23.368   3.3982 2.806259 4.809632 
1 1 1   20   12   29 o   43.789   1.9265   19.710   1.1708   19.722   2.1105   19.695   2.6296   43.937   2.4017   43.641   3.0128 0.2952957 3.852933 
1 1 1   20   12   30 o   16.643   3.9343   3.0576   1.1180   2.1012   2.2641   3.9905   2.2088   14.774   5.5888   18.513   5.5389 -3.738807 7.868545 
1 1 1   20   12   31 o   35.416   1.9175   13.030   0.9480   12.377   2.0459   13.594   1.7664   34.469   2.9679   36.364   2.4288 -1.895824 3.834968 
1 1 1   20   12   32 o   13.125   3.9893   0.6976   1.3345   1.2503   2.3347  -0.0399   3.1150   13.231   5.4568   13.019   5.8208 0.2117481 7.978620 
1 1 1   20   12   33 o   41.197   2.2930   18.103   1.3318   18.309   2.7955   17.916   2.5436   41.305   3.3840   41.089   3.0953 0.2166214 4.586049 
1 1 1   20   12   34 o   42.313   2.1382   18.749   1.2483   21.317   2.9583   16.874   2.1596   44.526   3.3220   40.100   2.6928 4.426159 4.276347 
1 1 1   20   12   35 o   26.612   3.2893   8.4288   1.1901   6.9673   2.4177   9.8458   2.3439   23.632   5.2530   29.592   3.9604 -5.960083 6.578694 
1 1 1   20   13    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   13    3 o  129.408   2.2172   0.0000   0.0000  ?   ?   167.596   5.7385  ?   ?   129.408   2.2172      ?      ? 
1 1 1   20   13    4 o  135.089   1.6066  182.661   3.0678  174.339   6.0733  191.155   6.1993  131.978   2.3009  138.199   2.2429 -6.221649 3.213193 
1 1 1   20   13    5 o  106.047   1.4546  112.454   2.1797  108.521   4.2271  116.641   4.5005  104.135   2.0296  107.958   2.0844 -3.823120 2.909275 
1 1 1   20   13    6 o   91.744   1.4860   84.212   1.9189   84.723   4.0735   83.758   3.6280   92.003   2.2138   91.486   1.9828 0.5169678 2.971943 
1 1 1   20   13    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   13    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   13    9 o  156.828   1.7844  244.900   3.9170  263.193   8.7153  229.967   7.1147  162.102   2.6882  151.553   2.3473 10.54837 3.568771 
1 1 1   20   13   10 o   60.790   1.9734   36.990   2.3992   36.990   2.3992  ?   ?    60.790   1.9734  ?   ?       ?      ? 
1 1 1   20   13   11 o   75.849   1.1940   57.592   1.2803   59.649   2.5651   55.542   2.5559   77.203   1.6613   74.495   1.7155 2.707291 2.388040 
1 1 1   20   13   12 o   58.817   2.0226   34.242   1.6607   39.988   3.7908   29.762   2.9553   63.145   3.0017   54.490   2.7118 8.655003 4.045248 
1 1 1   20   13   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   13   14 o   35.913   1.5217   12.548   0.7500   17.772   1.8094   8.8504   1.2810   42.109   2.1485   29.716   2.1554 12.39293 3.043326 
1 1 1   20   13   15 o   68.305   1.3001   46.876   1.2503   43.598   2.5651   49.994   2.4392   65.961   1.9444   70.649   1.7263 -4.688187 2.600153 
1 1 1   20   13   16 o   74.382   1.3782   55.053   1.4070   58.402   3.3362   52.611   2.4330   76.299   2.1863   72.465   1.6788 3.833740 2.756449 
1 1 1   20   13   17 o   18.866   3.0394   3.7670   0.7931   3.3085   1.6650   4.1841   1.5145   17.725   4.6420   20.008   3.9247 -2.283077 6.078725 
1 1 1   20   13   18 o   19.097   3.0954   3.8235   0.7964   3.9506   1.9077   3.7325   1.3670   19.308   4.9240   18.886   3.7524 0.4212742 6.190814 
1 1 1   20   13   19 o   79.025   1.4416   62.505   1.6065   67.882   3.4130   57.723   3.0351   82.220   2.0755   75.829   2.0013 6.390678 2.883216 
1 1 1   20   13   20 o  144.133   1.8558  209.610   3.7722  202.313   7.7752  216.487   7.3267  141.642   2.7447  146.624   2.4985 -4.982666 3.711546 
1 1 1   20   13   21 o   17.826   3.4719   3.3698   0.9022   3.4775   1.7142   3.2502   1.9046   18.080   4.6984   17.572   5.1129 0.5080929 6.943869 
1 1 1   20   13   22 o  109.297   1.6185  120.368   2.4958  121.378   4.8169  119.283   5.1794  109.805   2.1934  108.789   2.3805 1.016029 3.236909 
1 1 1   20   13   23 o   23.524   2.4173   5.6330   0.7966   5.6033   1.4746   5.6678   1.7326   23.490   3.1387   23.558   3.6773 -0.6792831E-01 4.834686 
1 1 1   20   13   24 o   56.664   1.5974   32.334   1.2732   27.436   2.4115   37.813   2.6972   52.116   2.3136   61.212   2.2032 -9.095879 3.194783 
1 1 1   20   13   25 o   38.557   1.7402   15.177   0.9391   17.360   1.8555   12.939   1.9016   41.430   2.2393   35.685   2.6644 5.745220 3.480433 
1 1 1   20   13   26 o   17.151   3.4216   3.2246   0.8748   2.2733   2.2272   3.8400   1.4408   15.425   5.5919   18.877   3.9445 -3.452300 6.843130 
1 1 1   20   13   27 o   12.350   3.3342   1.1099   0.8168   0.4055   1.4746   1.9845   1.8309   10.414   4.3188   14.285   5.0808 -3.871197 6.668326 
1 1 1   20   13   28 o   19.040   3.5242   4.0700   0.9608   4.2516   1.9261   3.8891   1.9169   19.469   4.9374   18.610   5.0302 0.8585911 7.048474 
1 1 1   20   13   29 o   23.286   3.2033   6.5333   0.9661   3.4253   2.3194   8.7521   1.6558   17.445   5.7415   29.127   2.8424 -11.68242 6.406564 
1 1 1   20   13   30 o   35.617   2.2372   13.321   1.1160   12.208   2.3347   14.340   2.1381   34.051   3.4283   37.183   2.8752 -3.131931 4.474350 
1 1 1   20   13   31 o   34.133   2.1766   12.193   1.0480   12.792   2.0582   11.572   2.1350   35.055   2.9358   33.212   3.2143 1.842583 4.353189 
1 1 1   20   13   32 o   9.8721   3.0310  -1.5696   0.9273  -4.5619   1.7910   1.6435   1.9231   6.5235   3.2618   13.221   5.1097 -6.697208 6.062045 
1 1 1   20   13   33 o   43.656   1.9374   20.096   1.1881   21.839   2.3194   18.266   2.4361   45.756   2.5345   41.557   2.9310 4.198647 3.874886 
1 1 1   20   13   34 o   16.477   3.6163   3.2999   0.9333   3.0843   1.9599   3.4959   1.7818   15.956   5.2779   16.997   4.9451 -1.040204 7.232616 
1 1 1   20   13   35 o   42.203   1.9234   18.487   1.1220   15.689   1.9323   22.361   2.6757   38.656   2.4994   45.750   2.9243 -7.094128 3.846851 
1 1 1   20   14    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   14    1 o   63.700   1.4399   40.604   1.2972   40.575   2.5928   40.633   2.5958   63.677   2.0359   63.723   2.0368 -0.4576111E-01 2.879808 
1 1 1   20   14    2 o   44.601   1.3986   19.920   0.8808   21.446   1.7787   18.423   1.7449   46.295   1.9210   42.907   2.0333 3.388203 2.797289 
1 1 1   20   14    3 o   73.842   1.3193   54.451   1.3751   50.003   2.6327   59.314   2.8785   70.691   1.8621   76.992   1.8693 -6.300858 2.638522 
1 1 1   20   14    4 o  193.783   2.8773   0.0000   0.0000  ?   ?   376.083   11.151  ?   ?   193.783   2.8773      ?      ? 
1 1 1   20   14    5 o   89.048   2.2269   0.0000   0.0000  ?   ?    79.368   3.9659  ?   ?    89.048   2.2269      ?      ? 
1 1 1   20   14    6 o  194.844   2.9531   0.0000   0.0000  ?   ?   380.280   11.508  ?   ?   194.844   2.9531      ?      ? 
1 1 1   20   14    7 o   97.716   1.8800   95.551   3.6741   95.551   3.6741  ?   ?    97.716   1.8800  ?   ?       ?      ? 
1 1 1   20   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   14    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   14   10 o   87.532   1.8145   0.0000   0.0000  ?   ?    76.686   3.1764  ?   ?    87.532   1.8145      ?      ? 
1 1 1   20   14   11 o   58.551   1.6930   34.370   1.4001   32.345   2.7986   36.397   2.8017   56.821   2.4626   60.281   2.3238 -3.460106 3.385979 
1 1 1   20   14   12 o  181.847   4.1870   0.0000   0.0000  ?   ?   332.786   15.228  ?   ?   181.847   4.1870      ?      ? 
1 1 1   20   14   13 f  152.803   2.7895   0.0000   0.0000  ?   ?   234.307   8.5248  ?   ?   152.803   2.7895      ?      ? 
1 1 1   20   14   14 o  194.234   2.2412  378.957   6.1519  390.973   12.672  367.620   11.956  197.211   3.2128  191.257   3.1257 5.953644 4.482420 
1 1 1   20   14   15 o   55.054   1.3963   30.433   1.0805   25.765   2.1012   35.374   2.2241   50.694   2.0725   59.414   1.8717 -8.719845 2.792561 
1 1 1   20   14   16 o  125.901   2.4961   0.0000   0.0000  ?   ?   159.209   6.2853  ?   ?   125.901   2.4961      ?      ? 
1 1 1   20   14   17 o   12.482   3.1760   1.2577   0.7382   1.8309   1.3548   0.5714   1.6220   13.604   4.3851   11.360   4.5954 2.243956 6.351971 
1 1 1   20   14   18 o   92.888   1.5096   86.635   1.9829   86.898   3.9383   86.369   3.9936   93.033   2.1166   92.743   2.1530 0.2897034 3.019219 
1 1 1   20   14   19 o   40.390   1.7701   16.505   0.9984   20.140   2.0552   13.071   1.9415   44.758   2.2959   36.022   2.6949 8.736271 3.540269 
1 1 1   20   14   20 o   38.474   1.7764   14.775   0.9550   13.428   1.7142   16.469   2.1565   36.529   2.3463   40.418   2.6678 -3.888943 3.552772 
1 1 1   20   14   21 o   73.148   1.4507   53.632   1.4720   52.457   2.6266   55.130   3.3485   72.280   1.8169   74.015   2.2620 -1.735550 2.901375 
1 1 1   20   14   22 o   76.080   1.5147   58.360   1.6219   60.131   3.1058   56.423   3.3946   77.320   2.0084   74.839   2.2679 2.481194 3.029354 
1 1 1   20   14   23 o   34.164   2.0277   11.528   0.9551   14.577   2.3101   9.3788   1.6282   37.885   3.0489   30.443   2.6741 7.442329 4.055443 
1 1 1   20   14   24 o   34.101   1.7989   11.701   0.8622   13.167   1.8862   10.466   1.5882   36.043   2.6166   32.159   2.4693 3.884388 3.597803 
1 1 1   20   14   25 o   21.495   2.8766   5.0527   0.8214   3.7908   1.8401   6.0703   1.4838   18.615   4.8822   24.375   3.0436 -5.759710 5.753190 
1 1 1   20   14   26 o   45.517   1.7604   21.039   1.1313   19.778   2.1658   22.419   2.3685   44.102   2.4554   46.933   2.5233 -2.831478 3.520802 
1 1 1   20   14   27 o   71.822   1.4637   52.243   1.4862   53.818   3.0351   50.731   2.9123   72.877   2.0824   70.767   2.0576 2.110252 2.927463 
1 1 1   20   14   28 o   38.160   1.8856   14.727   1.0055   17.642   2.2825   12.432   1.7971   41.460   2.7526   34.859   2.5777 6.601173 3.771121 
1 1 1   20   14   29 o   45.201   1.9272   20.911   1.2220   17.255   2.2579   25.224   2.6634   40.906   2.7599   49.495   2.6906 -8.588787 3.854360 
1 1 1   20   14   30 o   24.304   3.2020   6.3535   1.0530   4.1073   1.7879   9.5723   2.5620   18.943   4.7288   29.665   4.3183 -10.72210 6.403905 
1 1 1   20   14   31 o   49.318   1.8488   25.320   1.2744   22.496   2.6542   27.928   2.4515   46.500   2.8540   52.136   2.3510 -5.636646 3.697654 
1 1 1   20   14   32 o   33.293   2.6233   12.016   1.2302   12.607   2.3962   11.391   2.5283   34.279   3.4951   32.306   3.9129 1.972778 5.246571 
1 1 1   20   14   33 o   12.978   3.6573   1.3111   1.0250   2.8692   2.3286   0.0860   1.8309   15.552   5.7099   10.404   4.5717 5.148111 7.314655 
1 1 1   20   14   34 f   34.914   2.7481   13.556   1.3506   15.400   2.7802   11.815   2.6266   37.370   3.7197   32.457   4.0462 4.913395 5.496195 
1 1 1   20   14   35 o   21.995   4.4225   6.5594   1.3535   6.9396   4.1349   6.3744   2.0122   20.826   7.6125   23.165   4.5038 -2.338858 8.845036 
1 1 1   20   15    0 o  124.480   1.5782  154.431   2.7640  166.527   5.9843  144.049   5.1364  128.986   2.3197  119.974   2.1406 9.012596 3.156483 
1 1 1   20   15    1 o   82.637   1.3545   67.732   1.5702   57.551   2.8692   80.038   3.4683   75.839   1.8917   89.435   1.9390 -13.59598 2.708909 
1 1 1   20   15    2 o  151.699   1.8007  230.342   3.8622  222.471   7.6093  238.455   7.8428  149.068   2.5523  154.331   2.5409 -5.262863 3.601457 
1 1 1   20   15    3 o  212.331   3.0730   0.0000   0.0000  ?   ?   451.627   13.050  ?   ?   212.331   3.0730      ?      ? 
1 1 1   20   15    4 o  137.328   2.1408   0.0000   0.0000  ?   ?   188.753   5.8798  ?   ?   137.328   2.1408      ?      ? 
1 1 1   20   15    5 o  111.817   2.1937   0.0000   0.0000  ?   ?   125.147   4.9060  ?   ?   111.817   2.1937      ?      ? 
1 1 1   20   15    6 o   14.429   3.3663   1.8482   0.8366   0.5530   2.1412   2.6788   1.3732   12.810   5.2448   16.048   4.2214 -3.237707 6.732626 
1 1 1   20   15    7 o  182.994   2.8446   0.0000   0.0000  ?   ?   335.447   10.411  ?   ?   182.994   2.8446      ?      ? 
1 1 1   20   15    8 f   56.247   1.7286   0.0000   0.0000  ?   ?    31.660   1.9446  ?   ?    56.247   1.7286      ?      ? 
1 1 1   20   15    9 o   96.569   1.3937   93.790   1.8807   88.043   4.0335   98.811   3.5236   93.775   2.1507   99.363   1.7731 -5.588020 2.787318 
1 1 1   20   15   10 o   17.617   3.3013   2.9693   0.9248   5.6003   2.0521   0.8110   1.6835   23.198   4.5862   12.037   4.7499 11.16141 6.602637 
1 1 1   20   15   11 o  109.109   2.5326  119.301   5.5265  119.301   5.5265  ?   ?   109.109   2.5326  ?   ?       ?      ? 
1 1 1   20   15   12 o   52.275   2.6327   0.0000   0.0000  ?   ?    27.405   2.7525  ?   ?    52.275   2.6327      ?      ? 
1 1 1   20   15   13 o   27.959   1.8146   7.3639   0.6706   12.506   1.7818   4.2609   1.0752   35.309   2.5231   20.608   2.6087 14.70156 3.629233 
1 1 1   20   15   14 o  126.498   1.6318  160.464   2.9189  162.856   5.8952  158.119   5.7815  127.430   2.3131  125.565   2.3022 1.865265 3.263510 
1 1 1   20   15   15 o   84.559   1.3990   71.680   1.6661   62.174   3.2195   81.875   3.4529   78.742   2.0443   90.376   1.9103 -11.63390 2.797936 
1 1 1   20   15   16 o   32.448   1.7408   10.585   0.7933   10.730   1.4930   10.420   1.6927   32.696   2.2832   32.200   2.6284 0.4959145 3.481574 
1 1 1   20   15   17 o   63.482   1.3541   40.379   1.2137   41.767   2.5313   39.100   2.3316   64.524   1.9615   62.440   1.8671 2.084251 2.708100 
1 1 1   20   15   18 o   42.714   1.4914   18.222   0.8966   20.567   1.9384   16.205   1.6681   45.254   2.1417   40.174   2.0761 5.079643 2.982793 
1 1 1   20   15   19 f   81.734   1.4506   66.985   1.6739   62.933   3.2041   71.418   3.5051   79.156   2.0239   84.313   2.0787 -5.157188 2.901220 
1 1 1   20   15   20 o   66.708   1.4286   44.694   1.3449   44.357   2.5866   45.060   2.8017   66.457   1.9461   66.959   2.0921 -0.5024185 2.857276 
1 1 1   20   15   21 o   73.887   1.4658   54.766   1.5265   57.858   3.2502   52.027   2.8785   75.834   2.1430   71.939   2.0006 3.894554 2.931681 
1 1 1   20   15   22 o   53.600   1.4235   28.897   1.0788   28.312   2.1258   29.500   2.1903   53.050   2.0036   54.149   2.0225 -1.099335 2.846913 
1 1 1   20   15   23 o   27.345   1.9229   7.9076   0.6974   5.0657   1.4408   10.574   1.3517   22.299   3.2305   32.391   2.0865 -10.09177 3.845726 
1 1 1   20   15   24 o   18.056   3.6421   3.4329   0.9880   4.9183   2.2272   2.2487   1.7756   21.162   5.2748   14.949   5.0236 6.213120 7.284246 
1 1 1   20   15   25 o   85.497   1.5850   74.055   1.9138   78.953   3.8461   69.203   3.8093   88.344   2.1768   82.651   2.3044 5.692101 3.169994 
1 1 1   20   15   26 o   46.868   1.7739   22.321   1.1636   22.776   2.5528   21.940   2.1381   47.240   2.7020   46.495   2.2993 0.7451401 3.547859 
1 1 1   20   15   27 o   44.903   1.7726   20.205   1.0993   23.645   2.6173   17.713   1.8954   48.061   2.7230   41.745   2.2702 6.315811 3.545210 
1 1 1   20   15   28 o   17.477   3.8500   3.4255   1.0544   3.6372   2.0920   3.2102   2.1258   17.942   5.3950   17.011   5.4941 0.9314156 7.700069 
1 1 1   20   15   29 f   26.628   2.7622   7.3512   1.0146   9.5478   2.4484   5.7969   1.7326   29.851   4.1010   23.405   3.7014 6.446100 5.524348 
1 1 1   20   15   30 o   62.428   1.6647   39.963   1.4680   37.552   2.8324   42.556   3.0474   60.485   2.3414   64.371   2.3671 -3.885918 3.329427 
1 1 1   20   15   31 o   12.692   3.7504   0.9244   1.1150   1.2472   2.4330   0.6513   2.0582   13.459   5.5625   11.925   5.0321 1.534485 7.500866 
1 1 1   20   15   32 o   35.255   2.2678   13.131   1.1169   12.346   2.0183   14.104   2.5006   34.244   2.9470   36.265   3.4477 -2.021629 4.535522 
1 1 1   20   15   33 o   39.047   2.1352   16.268   1.1744   16.831   2.2702   15.664   2.4330   39.882   2.8461   38.211   3.1836 1.670891 4.270358 
1 1 1   20   15   34 o   15.196   4.2502   2.5299   1.1713   2.0091   1.6988   3.6864   3.7724   13.406   4.8815   16.985   6.9591 -3.578728 8.500435 
1 1 1   20   15   35 o   15.196   4.0697   2.6790   1.1033   4.3899   3.0474   1.7080   1.7295   17.688   6.5279   12.705   4.8616 4.983197 8.139340 
1 1 1   20   16    0 o  124.566   1.4616  155.151   2.5728  147.883   4.9951  162.871   5.3053  121.561   2.0546  127.571   2.0794 -6.010384 2.923182 
1 1 1   20   16    1 o  102.376   1.3612  104.840   1.9699  109.093   4.0182  100.749   3.8646  104.412   1.9242  100.340   1.9257 4.072235 2.722318 
1 1 1   20   16    2 o   63.246   1.2603   40.440   1.1106   34.456   2.3040   46.009   2.1443   58.678   1.9633   67.814   1.5810 -9.136631 2.520694 
1 1 1   20   16    3 o  185.574   2.7223   0.0000   0.0000  ?   ?   344.862   10.104  ?   ?   185.574   2.7223      ?      ? 
1 1 1   20   16    4 o  161.570   1.8560  261.469   4.2375  246.921   8.3988  276.283   8.5524  157.028   2.6743  166.111   2.5743 -9.082626 3.712015 
1 1 1   20   16    5 o   52.963   1.4090   27.878   1.0471   23.138   1.9323   33.485   2.2856   48.083   2.0093   57.843   1.9757 -9.760574 2.817912 
1 1 1   20   16    6 o   26.695   1.9118   7.1221   0.7170   7.3667   1.5514   6.9120   1.3332   27.118   2.8604   26.273   2.5373 0.8452682 3.823606 
1 1 1   20   16    7 o  137.829   2.2534   0.0000   0.0000  ?   ?   190.193   6.2116  ?   ?   137.829   2.2534      ?      ? 
1 1 1   20   16    8 o   86.191   1.7999   0.0000   0.0000  ?   ?    74.352   3.1027  ?   ?    86.191   1.7999      ?      ? 
1 1 1   20   16    9 o  111.993   2.1848   0.0000   0.0000  ?   ?   125.592   4.8937  ?   ?   111.993   2.1848      ?      ? 
1 1 1   20   16   10 o  107.257   2.1768   0.0000   0.0000  ?   ?   115.212   4.6694  ?   ?   107.257   2.1768      ?      ? 
1 1 1   20   16   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   16   12 o   91.397   1.3643   83.703   1.7625   87.014   3.5328   80.406   3.5174   93.204   1.8952   89.590   1.9631 3.614243 2.728635 
1 1 1   20   16   13 o   45.177   1.3454   20.515   0.8489   19.676   1.8401   21.234   1.5759   44.309   2.0765   46.045   1.7113 -1.736664 2.690787 
1 1 1   20   16   14 o   59.577   1.3223   35.091   1.0937   40.013   2.5467   31.387   1.9169   63.179   2.0155   55.975   1.7123 7.204311 2.644627 
1 1 1   20   16   15 f  115.367   1.5546  133.008   2.5248  115.406   4.7462  153.013   5.3944  107.242   2.2129  123.491   2.1841 -16.24887 3.109214 
1 1 1   20   16   16 o  118.062   1.6307  138.948   2.6984  127.049   4.9060  153.492   5.9965  112.511   2.1802  123.613   2.4255 -11.10243 3.261376 
1 1 1   20   16   17 f   18.642   2.8193   3.8789   0.7256   1.8831   1.7172   5.3391   1.2564   14.253   4.9350   23.031   2.7277 -8.778536 5.638636 
1 1 1   20   16   18 o   50.360   1.4875   25.394   1.0565   27.838   2.2395   23.212   1.9999   52.644   2.1270   48.076   2.0799 4.568382 2.974909 
1 1 1   20   16   19 o   78.482   1.4020   61.660   1.5463   65.074   3.3577   58.746   2.8662   80.471   2.0863   76.494   1.8735 3.976563 2.804003 
1 1 1   20   16   20 o   57.012   1.4962   32.574   1.2003   30.947   2.2395   34.452   2.5866   55.497   2.0177   58.527   2.2098 -3.030514 2.992339 
1 1 1   20   16   21 o   63.703   1.3143   40.776   1.1833   42.986   2.3992   38.624   2.3347   65.411   1.8340   61.995   1.8830 3.415531 2.628518 
1 1 1   20   16   22 o   53.573   1.5768   29.204   1.1746   25.817   2.5006   32.204   2.2149   50.568   2.4725   56.578   1.9574 -6.010201 3.153533 
1 1 1   20   16   23 o   30.832   2.3595   9.7671   1.0158   7.8397   1.9968   11.763   2.0675   27.663   3.6092   34.002   3.0402 -6.339804 4.719003 
1 1 1   20   16   24 o   72.853   1.5355   53.738   1.5766   59.320   3.1764   48.236   3.1304   76.651   2.0720   69.055   2.2666 7.595734 3.070929 
1 1 1   20   16   25 o   23.470   2.9118   5.8930   0.9331   7.0103   1.8647   4.7739   1.8678   26.039   3.5806   20.901   4.5929 5.137844 5.823677 
1 1 1   20   16   26 o   74.663   1.4605   56.338   1.5396   61.139   3.2102   51.914   2.9583   77.714   2.0654   71.611   2.0656 6.102776 2.921038 
1 1 1   20   16   27 o   27.899   2.5107   8.1000   0.9897   7.6646   1.9169   8.5647   2.0459   27.130   3.5328   28.668   3.5684 -1.537300 5.021383 
1 1 1   20   16   28 o   47.530   1.8491   23.086   1.1874   23.697   2.8907   22.659   2.0152   47.863   3.0198   47.197   2.1349 0.6656075 3.698285 
1 1 1   20   16   29 o   63.183   1.7073   40.957   1.5244   39.564   3.0689   42.332   3.0290   62.077   2.4719   64.289   2.3558 -2.211403 3.414639 
1 1 1   20   16   30 o   31.786   2.2673   10.477   0.9946   11.594   2.3409   9.6522   1.7295   33.080   3.5382   30.491   2.8361 2.589193 4.534577 
1 1 1   20   16   31 o   37.208   2.2021   14.842   1.1231   17.105   2.1043   12.251   2.4084   40.599   2.5916   33.818   3.5609 6.781471 4.404153 
1 1 1   20   16   32 o   40.683   2.0997   17.446   1.2055   18.097   2.5283   16.853   2.3040   41.343   3.0577   40.023   2.8783 1.319695 4.199322 
1 1 1   20   16   33 o   17.322   3.8329   3.6935   1.0968   2.4545   2.3439   4.7831   2.0613   14.878   5.6694   19.765   5.1596 -4.886692 7.665806 
1 1 1   20   16   34 o   13.451   4.1027   0.9546   1.4691   2.1381   2.4730  -0.7772   3.6188   14.236   5.7091   12.667   5.8937 1.569183 8.205495 
1 1 1   20   16   35 o   31.238   4.6251   14.607   1.9655   9.5693   4.8353   18.057   3.3116   22.949   8.2473   39.526   4.1891 -16.57704 9.250238 
1 1 1   20   17    0 o  179.229   1.9629  320.717   4.9588  343.674   10.577  300.454   9.3358  185.242   2.8549  173.217   2.6948 12.02452 3.925876 
1 1 1   20   17    1 o   51.985   1.3277   27.250   0.9635   24.419   2.0337   29.798   1.8309   49.396   2.0585   54.573   1.6775 -5.177315 2.655466 
1 1 1   20   17    2 o   25.704   2.0625   6.6479   0.7333   6.3621   1.6435   6.8782   1.3240   25.197   3.2613   26.210   2.5258 -1.012857 4.125015 
1 1 1   20   17    3 o  156.319   1.7634  244.251   3.8841  252.730   8.2545  236.716   7.3359  158.869   2.5979  153.769   2.3854 5.099670 3.526895 
1 1 1   20   17    4 o   16.514   2.7426   2.6550   0.6878   4.7339   1.5575   1.0107   1.2319   21.729   3.5839   11.298   4.1526 10.43077 5.485296 
1 1 1   20   17    5 o  251.058   3.4592   0.0000   0.0000  ?   ?   631.941   17.369  ?   ?   251.058   3.4592      ?      ? 
1 1 1   20   17    6 o   61.790   1.2243   38.185   1.0688   39.045   2.2057   37.377   2.0736   62.463   1.7656   61.116   1.6964 1.347130 2.448519 
1 1 1   20   17    7 o   31.680   1.9411   10.965   0.7670   5.6740   1.6282   15.676   1.4500   23.784   3.4227   39.576   1.8319 -15.79200 3.882132 
1 1 1   20   17    8 o   32.356   1.8055   10.554   0.7958   10.067   1.8586   10.918   1.3916   31.690   2.9324   33.022   2.1071 -1.331377 3.610926 
1 1 1   20   17    9 o   92.898   1.5106   86.467   1.9830   82.256   3.9598   90.692   3.9721   90.628   2.1846   95.168   2.0869 -4.539886 3.021210 
1 1 1   20   17   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   17   11 o   64.138   1.2787   41.219   1.1306   41.027   2.5958   41.368   2.0029   63.994   2.0282   64.283   1.5579 -0.2892990 2.557468 
1 1 1   20   17   12 o  173.783   2.7868   0.0000   0.0000  ?   ?   303.175   9.6860  ?   ?   173.783   2.7868      ?      ? 
1 1 1   20   17   13 o   69.182   1.3867   47.870   1.3527   42.464   2.5866   53.797   2.8355   65.093   1.9869   73.270   1.9349 -8.176918 2.773363 
1 1 1   20   17   14 o   78.540   1.2864   61.718   1.4267   65.836   2.9798   57.935   2.7371   81.048   1.8383   76.032   1.8000 5.015236 2.572819 
1 1 1   20   17   15 o  142.506   1.7051  204.023   3.4316  188.894   6.7738  219.556   6.9550  137.135   2.4697  147.877   2.3516 -10.74216 3.410247 
1 1 1   20   17   16 o  111.411   1.5504  124.670   2.4415  129.085   4.8722  120.235   4.8937  113.398   2.1483  109.424   2.2361 3.973915 3.100837 
1 1 1   20   17   17 f   29.836   1.8607   8.6040   0.7472   5.2838   1.2442   13.597   1.8708   22.908   2.7155   36.764   2.5444 -13.85508 3.721301 
1 1 1   20   17   18 o   94.954   1.3597   90.194   1.8158   95.889   3.9291   85.300   3.3761   97.714   2.0105   92.194   1.8310 5.519577 2.719303 
1 1 1   20   17   19 o   25.243   2.3959   6.4524   0.8530   6.3805   1.6312   6.5311   1.7879   25.109   3.2483   25.377   3.5227 -0.2678471 4.791790 
1 1 1   20   17   20 o   39.956   1.8472   16.105   1.0437   15.934   2.0920   16.275   2.0828   39.742   2.6320   40.170   2.5925 -0.4282455 3.694368 
1 1 1   20   17   21 o   60.711   1.4560   36.889   1.2388   39.644   2.7402   34.615   2.2610   62.746   2.1836   58.677   1.9267 4.069824 2.912041 
1 1 1   20   17   22 o   44.938   1.4973   20.338   0.9506   19.971   1.8432   20.730   1.9630   44.527   2.0698   45.350   2.1643 -0.8226547 2.994684 
1 1 1   20   17   23 o   10.241   3.3512  -1.5079   1.0895  -1.1151   1.8033  -2.1074   2.7525   9.3709   4.2795   11.111   5.1584 -1.740112 6.702463 
1 1 1   20   17   24 o   45.220   1.9456   20.838   1.2414   19.882   2.5313   21.759   2.4361   44.167   2.8656   46.273   2.6323 -2.105976 3.891117 
1 1 1   20   17   25 o   83.314   1.4569   70.011   1.7093   74.570   3.6680   66.033   3.2010   85.809   2.1373   80.820   1.9804 4.989174 2.913727 
1 1 1   20   17   26 o   16.230   3.5439   1.9944   1.1832   4.7800   1.8278  -3.1181   3.3546   20.868   4.5076   11.593   5.4699 9.274955 7.087865 
1 1 1   20   17   27 o   33.289   2.3925   12.106   1.0194   8.7613   2.3992   14.577   1.7725   28.753   4.1721   37.825   2.3431 -9.071402 4.785025 
1 1 1   20   17   28 o   14.909   3.7684   1.7356   1.1385   3.3423   1.7418  -1.2964   3.2870   17.207   4.8522   12.611   5.7670 4.596260 7.536765 
1 1 1   20   17   29 o   13.011   3.9634   0.2765   1.3534   1.3179   2.3255  -1.1735   3.2379   13.531   5.4907   12.492   5.7171 1.039554 7.926709 
1 1 1   20   17   30 o   54.098   1.8301   30.198   1.3999   29.338   2.7679   31.079   2.8324   53.313   2.5959   54.883   2.5804 -1.569992 3.660208 
1 1 1   20   17   31 o   17.283   3.2049   3.2654   0.9823   0.1229   2.0183   6.2454   1.9139   11.035   4.8249   23.531   4.2196 -12.49552 6.409729 
1 1 1   20   17   32 o   28.968   2.7345   9.1487   1.1094   8.1285   2.0060   10.411   2.4822   27.306   3.6732   30.630   4.0519 -3.323572 5.468976 
1 1 1   20   17   33 o   10.175   3.3424  -0.9276   1.0635  -1.2657   1.7480  -0.4024   2.7156   8.6280   4.0416   11.723   5.3248 -3.094761 6.684884 
1 1 1   20   17   34 o   18.237   3.8547   4.0872   1.3383   6.3314   2.0429  -0.1751   3.8799   23.049   4.5944   13.425   6.1909 9.624290 7.709488 
1 1 1   20   18    0 o   13.333   3.6629   1.0035   1.0018   1.6343   1.7295   0.1352   2.3808   13.838   4.9365   12.829   5.4128 1.008344 7.325806 
1 1 1   20   18    1 o  173.688   1.8826  302.068   4.6227  304.254   9.4126  299.959   9.0839  174.302   2.7001  173.074   2.6243 1.227570 3.765274 
1 1 1   20   18    2 o  126.873   1.6049  161.348   2.8744  152.116   5.7999  170.419   5.6986  123.266   2.3526  130.481   2.1837 -7.215446 3.209864 
1 1 1   20   18    3 o   42.889   1.5499   18.741   0.9156   15.305   1.9415   21.808   1.7326   39.096   2.4830   46.682   1.8558 -7.586479 3.099872 
1 1 1   20   18    4 o  122.291   1.4575  149.693   2.5205  147.398   5.0196  152.009   5.0627  121.349   2.0683  123.233   2.0541 -1.884277 2.914965 
1 1 1   20   18    5 o   89.233   1.2283   79.126   1.5352   72.899   2.7863   86.769   3.4191   85.353   1.6322   93.112   1.8360 -7.758614 2.456656 
1 1 1   20   18    6 o   88.849   1.2992   78.960   1.6291   80.351   3.4007   77.682   3.1273   89.597   1.8978   88.101   1.7748 1.495789 2.598382 
1 1 1   20   18    7 o  152.315   1.7222  232.830   3.6979  220.683   7.5848  244.387   7.2161  148.418   2.5552  156.212   2.3097 -7.793655 3.444397 
1 1 1   20   18    8 o   57.525   1.4647   32.740   1.1781   38.385   2.6665   28.272   2.1105   61.911   2.1535   53.139   1.9858 8.772419 2.929306 
1 1 1   20   18    9 o   81.096   2.2956   0.0000   0.0000  ?   ?    65.888   3.7233  ?   ?    81.096   2.2956      ?      ? 
1 1 1   20   18   10 o  105.994   1.9415  112.710   2.8887  112.690   6.2147  112.727   5.3975  105.962   2.9325  106.027   2.5454 -0.6510162E-01 3.883091 
1 1 1   20   18   11 o  108.300   2.0196   0.0000   0.0000  ?   ?   117.522   4.3745  ?   ?   108.300   2.0196      ?      ? 
1 1 1   20   18   12 o   10.363   3.1175   0.0094   0.7853  -0.4823   1.8985   0.3564   1.3394   10.592   4.6548   10.134   4.1484 0.4583092 6.235066 
1 1 1   20   18   13 o   28.134   1.7871   8.1026   0.6849   6.8444   1.5237   9.1300   1.2442   26.092   2.9198   30.176   2.0615 -4.083448 3.574267 
1 1 1   20   18   14 o   61.951   1.3614   38.504   1.1879   33.543   2.3101   43.754   2.4453   57.834   1.9972   66.067   1.8506 -8.232277 2.722810 
1 1 1   20   18   15 o   51.172   1.5360   25.893   1.0926   30.155   2.5405   22.677   1.9169   54.799   2.3181   47.546   2.0159 7.253098 3.071997 
1 1 1   20   18   16 o   34.394   1.9282   11.865   0.9343   12.804   2.0029   11.044   1.7510   35.659   2.8085   33.130   2.6427 2.528522 3.856347 
1 1 1   20   18   17 o   58.368   1.3897   33.219   1.1174   43.699   2.7095   25.863   1.9016   65.968   2.0536   50.768   1.8728 15.20016 2.779356 
1 1 1   20   18   18 o   52.786   1.3988   28.056   1.0396   26.471   2.1473   29.543   2.0152   51.324   2.0919   54.249   1.8574 -2.924496 2.797517 
1 1 1   20   18   19 f   68.801   1.4295   47.581   1.3896   46.691   2.8293   48.439   2.7310   68.160   2.0755   69.442   1.9664 -1.281921 2.859098 
1 1 1   20   18   20 o   64.275   1.3729   41.635   1.2433   37.951   2.5068   45.260   2.4668   61.429   2.0403   67.120   1.8376 -5.690498 2.745879 
1 1 1   20   18   21 o   24.818   2.4882   6.4991   0.8195   4.5865   1.6404   8.4081   1.6374   20.817   4.0858   28.820   2.8407 -8.002710 4.976325 
1 1 1   20   18   22 o   54.988   1.5101   30.442   1.1661   31.187   2.5221   29.801   2.1688   55.584   2.2687   54.393   1.9937 1.190781 3.020249 
1 1 1   20   18   23 o   23.808   3.2617   6.0616   1.0697   5.4405   2.2272   6.6355   2.0582   22.302   5.1016   25.314   4.0654 -3.011806 6.523353 
1 1 1   20   18   24 o   49.797   1.4916   25.048   1.0469   24.588   1.9876   25.559   2.2118   49.339   2.0142   50.255   2.2006 -0.9160309 2.983260 
1 1 1   20   18   25 o   14.114   3.8714   0.6639   1.2894   3.1027   2.2948  -2.4637   2.9430   17.074   5.7110   11.154   5.2283 5.919503 7.742772 
1 1 1   20   18   26 o   27.049   2.9834   8.0298   1.0625   11.050   2.1658   5.1210   2.0859   32.675   3.3141   21.424   4.9618 11.25121 5.966764 
1 1 1   20   18   27 o   48.708   1.6275   24.099   1.1156   25.522   2.4023   22.865   2.0828   50.006   2.4020   47.410   2.1966 2.596157 3.254974 
1 1 1   20   18   28 o   32.351   2.6473   11.110   1.1972   10.718   2.5805   11.449   2.2333   31.650   4.0765   33.052   3.3785 -1.401787 5.294576 
1 1 1   20   18   29 o   39.338   2.0173   16.422   1.0845   12.469   2.2518   20.094   2.0920   34.440   3.2692   44.237   2.3646 -9.797058 4.034690 
1 1 1   20   18   30 o   37.556   2.2166   14.784   1.1743   13.259   2.2487   16.451   2.4576   35.515   3.1659   39.597   3.1032 -4.082272 4.433141 
1 1 1   20   18   31 o   8.7765   2.9427  -1.8252   0.8542  -2.9952   1.3763   0.0891   2.2518   6.0694   3.0092   11.484   5.0579 -5.414232 5.885399 
1 1 1   20   18   32 f   52.736   2.0034   29.871   1.4396   25.663   3.1949   33.322   2.6204   48.822   3.2720   56.650   2.3128 -7.828449 4.006877 
1 1 1   20   18   33 o   25.573   3.3971   7.7656   1.1960   6.1624   2.3163   9.4771   2.4730   22.272   5.2746   28.873   4.2825 -6.601086 6.794214 
1 1 1   20   18   34 o   15.646   3.7756   3.0460   0.9993   2.9952   2.2272   3.0874   1.8125   15.517   5.5952   15.776   5.0708 -0.2588320 7.551140 
1 1 1   20   19    0 o  126.101   1.5192  159.040   2.7072  167.430   5.5757  151.121   5.2623  129.331   2.1556  122.871   2.1414 6.459587 3.038440 
1 1 1   20   19    1 o   90.269   1.3375   81.670   1.7025   73.541   3.3700   89.970   3.4406   85.720   1.9657   94.818   1.8143 -9.098587 2.675025 
1 1 1   20   19    2 o  138.186   1.6119  189.804   3.1185  208.300   6.9611  174.794   5.6494  144.231   2.4132  132.141   2.1376 12.08984 3.223811 
1 1 1   20   19    3 o   61.186   1.1981   37.541   1.0301   36.191   2.1750   38.756   1.9569   60.136   1.8084   62.236   1.5721 -2.100506 2.396208 
1 1 1   20   19    4 o  106.503   1.4806  111.795   2.1662  126.379   5.2101  101.416   3.7079  112.343   2.3188  100.663   1.8417 11.68008 2.961260 
1 1 1   20   19    5 o  207.535   2.1147  430.345   6.1886  473.306   13.136  392.076   11.701  217.291   3.0226  197.778   2.9582 19.51288 4.229318 
1 1 1   20   19    6 o   80.177   1.2796   64.427   1.4480   61.504   2.9491   67.246   2.8447   78.385   1.8812   81.969   1.7352 -3.583252 2.559256 
1 1 1   20   19    7 o  137.538   1.6779  189.097   3.2545  168.610   6.2177  211.599   6.8291  129.735   2.3963  145.341   2.3493 -15.60587 3.355841 
1 1 1   20   19    8 o  133.507   2.8567   0.0000   0.0000  ?   ?   178.753   7.6278  ?   ?   133.507   2.8567      ?      ? 
1 1 1   20   19    9 o  114.187   2.0202  128.797   3.1592  144.974   7.6554  117.430   5.3791  120.149   3.1858  108.225   2.4851 11.92442 4.040435 
1 1 1   20   19   10 o   25.839   2.1463   6.7622   0.7748   5.6340   1.5636   7.8705   1.5360   23.675   3.3024   28.004   2.7425 -4.329525 4.292644 
1 1 1   20   19   11 o   65.883   1.2922   43.493   1.2032   42.848   2.4422   44.120   2.3716   65.399   1.8672   66.368   1.7867 -0.9685516 2.584307 
1 1 1   20   19   12 o  128.103   1.6661  163.923   2.9845  172.911   6.6386  156.583   5.4221  131.247   2.5290  124.959   2.1695 6.287971 3.332119 
1 1 1   20   19   13 o   35.976   1.6236   13.001   0.8238   14.383   1.6773   11.667   1.6189   37.860   2.2151   34.091   2.3745 3.769638 3.247278 
1 1 1   20   19   14 o  101.012   1.4111  102.338   2.0120  102.267   4.1687  102.405   3.8891  100.967   2.0644  101.057   1.9242 -0.8912659E-01 2.822124 
1 1 1   20   19   15 o   75.602   1.2428   57.309   1.3286   58.288   2.6634   56.334   2.6511   76.248   1.7466   74.957   1.7684 1.291237 2.485523 
1 1 1   20   19   16 o   96.113   1.3867   92.384   1.8724   97.613   4.0735   87.936   3.4652   98.602   2.0656   93.624   1.8506 4.978226 2.773342 
1 1 1   20   19   17 o   47.965   1.3694   22.877   0.9171   25.565   2.0797   20.757   1.6404   50.448   2.0613   45.482   1.8034 4.966286 2.738827 
1 1 1   20   19   18 o   46.184   1.4869   21.104   0.9480   24.149   2.2518   18.890   1.6374   48.994   2.2980   43.374   1.8875 5.619907 2.973805 
1 1 1   20   19   19 o   22.737   2.6006   5.3267   0.7972   3.6250   1.4592   7.3759   1.7572   18.496   4.0554   26.978   3.2567 -8.481930 5.201185 
1 1 1   20   19   20 o   35.228   2.0355   12.507   1.0033   13.167   2.2241   11.965   1.8278   36.039   3.0857   34.417   2.6555 1.622730 4.070982 
1 1 1   20   19   21 o   29.221   2.5064   8.8207   1.0164   7.4404   2.1258   10.085   1.9476   26.932   3.9466   31.509   3.0906 -4.577267 5.012744 
1 1 1   20   19   22 o   23.473   2.3487   5.5432   0.7671   7.1946   1.7480   4.2516   1.3670   26.547   3.2923   20.400   3.3506 6.146854 4.697429 
1 1 1   20   19   23 o   45.260   1.7255   20.744   1.1023   21.341   2.3040   20.195   2.1135   45.866   2.5116   44.654   2.3666 1.212627 3.450956 
1 1 1   20   19   24 o   21.243   3.1742   4.8684   0.9145   5.6279   2.0521   4.2578   1.6497   22.692   4.6814   19.794   4.2879 2.898046 6.348383 
1 1 1   20   19   25 o   37.050   1.9895   14.087   1.0375   15.425   2.0552   12.724   2.0951   38.880   2.6430   35.219   2.9744 3.660461 3.978959 
1 1 1   20   19   26 o   36.684   2.0885   13.825   1.0613   14.042   2.4115   13.655   1.8954   36.822   3.2745   36.546   2.5932 0.2757607 4.176980 
1 1 1   20   19   27 o   9.7211   3.2982  -3.0390   1.2635  -3.5420   2.2426  -2.3900   2.8938   8.5026   4.1370   10.940   5.1380 -2.437097 6.596488 
1 1 1   20   19   28 o   27.816   2.4462   8.2252   0.9439   9.9686   1.8862   6.4788   1.8893   30.954   3.0468   24.678   3.8278 6.275253 4.892357 
1 1 1   20   19   29 o   34.492   2.4511   12.556   1.1924   13.148   2.5190   12.024   2.2641   35.201   3.5780   33.782   3.3510 1.419041 4.902164 
1 1 1   20   19   30 o   13.217   3.6923   1.5005   0.9835   1.4838   2.4914   1.5114   1.6251   13.832   5.6594   12.602   4.7437 1.230661 7.384503 
1 1 1   20   19   31 o   66.800   1.8231   46.557   1.7018   47.736   3.1611   45.183   3.6864   67.964   2.3256   65.636   2.8082 2.327164 3.646128 
1 1 1   20   19   32 o   13.276   3.6764   1.2390   1.1280   2.9952   2.0675  -0.8694   2.4822   15.747   5.4185   10.804   4.9702 4.943070 7.352746 
1 1 1   20   19   33 o   47.006   1.9068   23.438   1.2594   21.455   2.5866   25.319   2.4545   44.881   2.8816   49.131   2.4980 -4.249622 3.813619 
1 1 1   20   19   34 o   14.056   3.8571  -0.3269   1.5589  -8.9764   4.3991   4.4206   2.4146   9.9941   5.0218   18.117   5.8557 -8.123193 7.714144 
1 1 1   20   20    0 o   92.976   1.3312   86.229   1.7407   73.095   3.2809  101.072   3.7079   85.458   1.9196  100.494   1.8448 -15.03558 2.662374 
1 1 1   20   20    1 o   28.612   1.6310   8.1750   0.6559   8.5402   1.4193   7.8612   1.2196   29.203   2.4300   28.022   2.1761 1.180799 3.261997 
1 1 1   20   20    2 o   83.166   1.2914   69.178   1.5015   69.737   3.2993   68.711   2.7556   83.468   1.9764   82.863   1.6627 0.6043777 2.582796 
1 1 1   20   20    3 o  263.026   2.5005  693.601   9.2891  711.281   19.274  677.151   17.931  266.239   3.6196  259.813   3.4508 6.425293 5.000972 
1 1 1   20   20    4 o   57.309   1.2363   32.808   0.9943   39.435   2.1105   26.905   1.8801   62.773   1.6810   51.846   1.8131 10.92691 2.472505 
1 1 1   20   20    5 o   57.440   1.4390   33.113   1.1587   31.933   2.4760   34.151   2.1780   56.470   2.1923   58.409   1.8645 -1.939575 2.877954 
1 1 1   20   20    6 o   68.427   1.5213   46.564   1.4598   51.438   3.2348   42.556   2.6604   71.662   2.2570   65.192   2.0404 6.469856 3.042566 
1 1 1   20   20    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   20    8 f  102.288   2.0611  104.705   2.8454  106.709   6.9458  103.314   4.8200  103.053   3.3700  101.523   2.3738 1.530281 4.122130 
1 1 1   20   20    9 o  136.436   1.6725  186.761   3.2240  178.170   6.4635  195.311   6.4328  133.294   2.4245  139.578   2.3044 -6.283691 3.344906 
1 1 1   20   20   10 o   17.315   2.9158   3.1973   0.7123   2.2886   1.5544   3.9659   1.3148   15.070   4.6748   19.560   3.4862 -4.489788 5.831616 
1 1 1   20   20   11 o   77.237   1.3428   59.939   1.4612   55.238   2.9676   64.500   2.8785   74.237   1.9987   80.238   1.7937 -6.000710 2.685558 
1 1 1   20   20   12 o   35.431   1.5437   12.640   0.7681   11.824   1.6067   13.388   1.4715   34.323   2.3405   36.539   2.0136 -2.216572 3.087483 
1 1 1   20   20   13 o   60.597   1.3658   36.814   1.1703   37.666   2.3685   35.982   2.3132   61.289   1.9322   59.904   1.9308 1.385185 2.731549 
1 1 1   20   20   14 o   84.502   1.3837   71.346   1.6297   74.481   3.6618   68.831   2.9368   86.144   2.1254   82.859   1.7722 3.285286 2.767304 
1 1 1   20   20   15 o   25.052   2.4921   6.2956   0.8717   7.9903   1.9231   4.8906   1.5944   28.119   3.4195   21.985   3.6261 6.134377 4.984146 
1 1 1   20   20   16 o   14.118   3.5980   1.2588   1.0402   2.9522   1.8801  -0.8387   2.3286   16.887   5.1218   11.350   5.0547 5.536410 7.196065 
1 1 1   20   20   17 o   37.591   1.8668   14.165   0.9771   18.367   2.1412   10.638   1.7971   42.706   2.5069   32.476   2.7668 10.22961 3.733639 
1 1 1   20   20   18 o   19.691   3.4260   4.1291   0.9367   4.1257   2.1166   4.1318   1.6804   19.651   5.2741   19.730   4.3741 -0.7908630E-01 6.851910 
1 1 1   20   20   19 o   55.497   1.4318   30.602   1.1044   34.520   2.5559   27.620   1.9446   58.563   2.1822   52.432   1.8544 6.131256 2.863692 
1 1 1   20   20   20 o   16.710   3.7537   2.8762   0.9969   3.2287   2.0736   2.5498   1.9200   17.526   5.3918   15.894   5.2239 1.631216 7.507380 
1 1 1   20   20   21 o   38.861   1.8045   15.163   0.9751   14.205   1.7326   16.395   2.2303   37.509   2.3096   40.212   2.7731 -2.703426 3.608939 
1 1 1   20   20   22 o   38.476   1.8114   15.001   0.9838   16.454   2.0244   13.627   1.9139   40.298   2.5119   36.655   2.6107 3.643082 3.622838 
1 1 1   20   20   23 f   27.361   2.2726   7.6718   0.8793   7.7261   1.7756   7.6186   1.7418   27.452   3.2340   27.269   3.1938 0.1834126 4.545217 
1 1 1   20   20   24 o   38.145   1.8217   14.705   0.9729   16.322   2.1750   13.397   1.7603   39.987   2.7196   36.303   2.4244 3.683216 3.643339 
1 1 1   20   20   25 o   31.994   2.6431   10.809   1.1645   7.8643   2.2794   13.885   2.3808   27.317   4.1721   36.670   3.2462 -9.352728 5.286268 
1 1 1   20   20   26 o   17.098   3.0916   3.0443   0.8455   5.6924   1.8493   0.8141   1.5575   22.864   4.2013   11.332   4.5365 11.53195 6.183128 
1 1 1   20   20   27 o   45.356   2.0353   21.332   1.2985   19.231   2.6296   23.381   2.5651   43.049   3.0542   47.662   2.6909 -4.612545 4.070545 
1 1 1   20   20   28 o   22.189   3.8265   5.7774   1.1934   5.1395   2.3716   6.4235   2.4023   20.842   5.5778   23.536   5.2400 -2.693527 7.653045 
1 1 1   20   20   29 o   24.646   3.1833   7.1865   1.0446   3.5297   2.1443   10.660   2.0367   17.410   5.5073   31.882   3.1942 -14.47191 6.366581 
1 1 1   20   20   30 o   44.402   2.0495   20.768   1.2535   21.443   2.2487   19.919   2.8324   45.503   2.4709   43.300   3.2706 2.202724 4.099082 
1 1 1   20   20   31 o   26.125   2.8127   7.3849   1.0135   8.8873   2.4299   6.3099   1.7388   28.139   4.3178   24.111   3.6057 4.027414 5.625351 
1 1 1   20   20   32 o   64.480   1.7946   43.237   1.5960   44.765   3.6925   42.074   2.8109   65.144   2.8341   63.817   2.2023 1.327854 3.589207 
1 1 1   20   20   33 o   42.581   2.5565   20.014   1.5382   18.991   3.0536   21.052   3.0996   41.404   3.6875   43.758   3.5418 -2.354454 5.112949 
1 1 1   20   20   34 o   18.411   4.6914   4.7137   1.3799   6.3775   4.7708   4.0366   1.9415   19.141   7.8314   17.682   5.1677 1.458969 9.382734 
1 1 1   20   21    0 o   30.730   1.5924   9.4786   0.6861   9.1453   1.4653   9.7720   1.2902   30.218   2.4246   31.243   2.0649 -1.024883 3.184749 
1 1 1   20   21    1 o   69.863   1.2764   49.089   1.2370   46.679   2.7402   51.072   2.2548   68.285   2.0065   71.440   1.5781 -3.155815 2.552728 
1 1 1   20   21    2 o  145.846   1.5909  209.852   3.2111  240.132   7.5663  187.527   5.5787  154.832   2.4434  136.861   2.0381 17.97148 3.181838 
1 1 1   20   21    3 o  142.202   1.5909  202.207   3.1941  193.063   6.1194  212.192   6.6816  138.849   2.2036  145.556   2.2952 -6.707626 3.181808 
1 1 1   20   21    4 o   97.909   1.3818   95.439   1.9026  105.514   4.1441   86.888   3.5174  102.656   2.0185   93.163   1.8878 9.492744 2.763682 
1 1 1   20   21    5 o  135.739   1.7637  184.316   3.3644  189.496   7.2561  179.838   6.2730  137.497   2.6386  133.981   2.3410 3.516647 3.527418 
1 1 1   20   21    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   21    7 o   80.710   1.2871   65.414   1.4633   60.509   2.9829   70.137   2.8723   77.726   1.9189   83.694   1.7160 -5.968697 2.574216 
1 1 1   20   21    8 o  114.852   1.5055  132.164   2.4374  132.882   5.1210  131.512   4.6510  115.138   2.2239  114.566   2.0298 0.5725021 3.010948 
1 1 1   20   21    9 o  134.388   2.1808   0.0000   0.0000  ?   ?   181.045   5.8614  ?   ?   134.388   2.1808      ?      ? 
1 1 1   20   21   10 o   44.608   1.3496   19.834   0.8393   21.016   1.8924   18.893   1.5084   45.787   2.0665   43.429   1.7366 2.358559 2.699257 
1 1 1   20   21   11 o   36.914   1.5425   13.161   0.7752   17.369   1.9630   10.414   1.2810   41.599   2.3594   32.229   1.9874 9.370777 3.084904 
1 1 1   20   21   12 o   68.310   1.3344   46.764   1.2881   49.659   2.6327   43.991   2.5221   70.381   1.8703   66.240   1.9038 4.141106 2.668805 
1 1 1   20   21   13 o   90.467   1.3538   82.079   1.7318   79.927   3.4437   84.256   3.4836   89.272   1.9288   91.661   1.9003 -2.389282 2.707630 
1 1 1   20   21   14 o   79.754   1.3947   63.797   1.5711   68.828   3.2225   59.010   3.0659   82.825   1.9454   76.683   1.9990 6.141655 2.789384 
1 1 1   20   21   15 f   21.659   2.9712   4.9513   0.8807   3.7755   1.8217   6.0518   1.7050   18.861   4.8127   24.457   3.4856 -5.596518 5.942342 
1 1 1   20   21   16 o   97.502   1.5376   95.502   2.1138   96.832   4.4452   94.295   4.0305   98.128   2.2650   96.876   2.0802 1.251862 3.075298 
1 1 1   20   21   17 o   90.137   1.5074   81.636   1.9201   83.193   3.9475   80.161   3.7386   90.965   2.1698   89.309   2.0931 1.656433 3.014797 
1 1 1   20   21   18 o   48.340   1.6414   23.491   1.1183   26.634   2.3409   20.616   2.1412   51.437   2.2755   45.242   2.3664 6.194939 3.282896 
1 1 1   20   21   19 o   17.779   3.2753   3.3786   0.8379   3.9107   1.6681   2.8416   1.6835   19.137   4.4403   16.422   4.8161 2.715622 6.550672 
1 1 1   20   21   20 o   28.011   2.0263   7.9739   0.7995   8.7306   1.5913   7.2100   1.6067   29.370   2.7091   26.652   3.0142 2.718018 4.052690 
1 1 1   20   21   21 o   34.727   2.1119   12.145   1.0262   13.849   2.3101   10.783   1.8463   36.868   3.1330   32.587   2.8328 4.280907 4.223826 
1 1 1   20   21   22 o   36.890   1.8683   12.899   0.9157   20.186   2.4945   8.6722   1.4469   44.534   2.8006   29.246   2.4737 15.28787 3.736652 
1 1 1   20   21   23 o   22.439   2.9268   5.3681   0.8847   4.9428   1.5944   5.8982   1.9876   21.521   3.8427   23.357   4.4157 -1.836458 5.853579 
1 1 1   20   21   24 o   19.966   3.0203   4.3938   0.8512   2.6788   1.7449   6.0273   1.6620   15.789   4.9641   24.144   3.4418 -8.355372 6.040504 
1 1 1   20   21   25 o   24.363   2.9143   6.3557   0.9792   6.9028   1.9538   5.8061   1.9630   25.674   3.8050   23.052   4.4153 2.622303 5.828580 
1 1 1   20   21   26 o   23.176   3.4880   6.1332   1.1242   4.2332   2.4177   7.7844   2.1012   19.185   5.8060   27.167   3.8673 -7.982561 6.976066 
1 1 1   20   21   27 o   26.646   2.1921   7.4666   0.8110   5.8798   1.6189   9.0593   1.6251   23.665   3.4205   29.627   2.7425 -5.962149 4.384212 
1 1 1   20   21   28 o   40.566   2.1239   17.175   1.2180   16.884   2.4576   17.461   2.4146   40.194   3.0572   40.937   2.9491 -0.7429886 4.247789 
1 1 1   20   21   29 o   16.504   3.5624   2.8933   0.9392   5.2163   2.2671   1.2503   1.6036   20.938   5.3846   12.069   4.6658 8.868355 7.124797 
1 1 1   20   21   30 o   27.973   2.8249   8.2092   1.0632   11.028   2.7832   6.4666   1.7203   31.407   4.4309   24.539   3.5052 6.868097 5.649706 
1 1 1   20   21   31 o   37.480   2.3326   15.060   1.1980   14.570   2.0828   15.722   2.8201   37.142   2.8039   37.817   3.7286 -0.6750870 4.665196 
1 1 1   20   21   32 o   20.473   3.8739   5.3195   1.1534   5.9351   2.2456   4.6694   2.3716   21.933   5.1930   19.012   5.7497 2.921309 7.747723 
1 1 1   20   21   33 o   41.097   2.2651   18.293   1.3148   18.112   2.6941   18.466   2.5682   40.801   3.3015   41.394   3.1021 -0.5925789 4.530293 
1 1 1   20   22    0 f   58.450   1.5936   34.491   1.3022   29.875   2.6819   38.848   2.5313   54.610   2.4555   62.291   2.0319 -7.681007 3.187143 
1 1 1   20   22    1 o   70.465   1.6626   49.927   1.6454   46.473   3.4314   53.109   3.1611   68.106   2.5192   72.824   2.1704 -4.717972 3.325174 
1 1 1   20   22    2 o   85.448   1.4003   73.210   1.6827   71.301   3.5512   74.929   3.1979   84.381   2.1043   86.515   1.8482 -2.133942 2.800687 
1 1 1   20   22    3 o  108.165   1.5361  116.458   2.3305  127.211   5.1487  107.566   4.2578  112.690   2.2844  103.641   2.0541 9.048759 3.072143 
1 1 1   20   22    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   22    5 o  117.500   2.6118   0.0000   0.0000  ?   ?   138.449   6.1379  ?   ?   117.500   2.6118      ?      ? 
1 1 1   20   22    6 o   50.898   1.1716   25.888   0.8417   28.330   1.7603   23.651   1.6128   53.193   1.6546   48.602   1.6592 4.590611 2.343194 
1 1 1   20   22    7 o  182.391   2.0333  333.073   5.2270  354.466   11.142  314.170   9.8458  187.869   2.9654  176.914   2.7826 10.95522 4.066532 
1 1 1   20   22    8 o   92.624   1.3537   86.248   1.7543   82.287   3.7663   89.702   3.2840   90.610   2.0783   94.637   1.7350 -4.027107 2.707323 
1 1 1   20   22    9 o   47.953   1.3683   22.798   0.9022   24.846   2.1443   21.310   1.5575   49.780   2.1537   46.126   1.6883 3.654446 2.736599 
1 1 1   20   22   10 o   60.441   1.2651   36.609   1.0813   36.661   2.1504   36.557   2.1750   60.485   1.7776   60.397   1.8006 0.8786392E-01 2.530200 
1 1 1   20   22   11 o   15.598   3.0547   2.5200   0.7027   1.9784   1.3425   3.1150   1.4746   13.995   4.3450   17.200   4.2950 -3.204588 6.109476 
1 1 1   20   22   12 o   58.270   1.4268   34.184   1.1646   32.367   2.4791   35.795   2.1965   56.788   2.1828   59.751   1.8380 -2.963581 2.853564 
1 1 1   20   22   13 o   36.986   1.6445   13.548   0.8473   15.879   1.9538   11.763   1.4961   39.745   2.4579   34.226   2.1855 5.518913 3.289049 
1 1 1   20   22   14 o   43.736   1.5049   19.209   0.9254   22.450   1.9292   16.220   1.7787   47.289   2.0398   40.182   2.2133 7.107376 3.009895 
1 1 1   20   22   15 o   17.670   2.7082   3.2838   0.6505   3.3024   1.4500   3.2686   1.1796   17.665   4.1668   17.675   3.4605 -0.9962082E-02 5.416396 
1 1 1   20   22   16 o   35.650   1.8430   12.891   0.9184   15.381   1.8616   10.466   1.8125   39.093   2.3810   32.206   2.8138 6.886513 3.686059 
1 1 1   20   22   17 o   25.217   2.4499   6.6707   0.8224   8.4357   1.6282   4.8691   1.6620   28.906   2.8163   21.527   4.0096 7.378780 4.899859 
1 1 1   20   22   18 o   39.029   1.4949   15.203   0.8098   16.447   1.8647   14.248   1.4316   40.406   2.3075   37.652   1.9010 2.754093 2.989716 
1 1 1   20   22   19 f   22.661   2.8336   5.3531   0.8712   3.5082   1.6036   7.5479   1.9077   18.103   4.4536   27.218   3.5046 -9.114086 5.667157 
1 1 1   20   22   20 o   17.473   3.4467   3.0072   1.0062   5.6095   2.1105   0.6359   1.9231   22.819   4.7782   12.127   4.9686 10.69257 6.893363 
1 1 1   20   22   21 o   21.422   3.3799   5.0181   1.0170   3.6526   2.2241   6.1686   1.8739   18.381   5.5700   24.463   3.8301 -6.082718 6.759754 
1 1 1   20   22   22 o   35.986   1.6843   13.156   0.8476   12.761   1.8340   13.495   1.5759   35.440   2.5875   36.533   2.1569 -1.093334 3.368546 
1 1 1   20   22   23 o   28.793   2.5895   8.5405   1.0390   9.2498   2.3562   7.9810   1.8586   29.767   3.9578   27.819   3.3405 1.947866 5.179090 
1 1 1   20   22   24 o   65.643   1.4508   43.357   1.3224   46.258   3.0290   41.109   2.3470   67.497   2.2438   63.788   1.8397 3.708862 2.901553 
1 1 1   20   22   25 o   14.577   3.6123   2.0740   0.9347   2.9891   1.9968   1.2687   1.7572   16.521   5.3236   12.632   4.8840 3.888681 7.224537 
1 1 1   20   22   26 o   21.948   3.0918   5.4086   0.9210   6.5556   1.7050   4.0612   2.0029   25.041   3.4043   18.855   5.1622 6.185778 6.183636 
1 1 1   20   22   27 o   13.722   3.4694   1.6584   0.9318   0.0522   2.2733   2.7740   1.5790   11.726   5.1236   15.718   4.6792 -3.992809 6.938739 
1 1 1   20   22   28 o   17.559   3.8781   3.5901   1.0689   3.3915   2.1596   3.7847   2.1166   17.129   5.5381   17.988   5.4302 -0.8588142 7.756126 
1 1 1   20   22   29 o   12.573   3.8552   0.4156   1.1895   1.1643   1.7633  -1.1366   3.6557   12.136   4.8384   13.010   6.0034 -0.8742123 7.710437 
1 1 1   20   22   30 o   22.789   3.3015   6.0493   0.9878   5.6095   2.4484   6.3467   1.6558   21.249   5.6586   24.329   3.4030 -3.079906 6.603045 
1 1 1   20   22   31 f   12.333   3.6163   1.0865   1.0368   0.8970   2.0797   1.2749   2.0675   12.056   5.0715   12.609   5.1566 -0.5526066 7.232597 
1 1 1   20   22   32 o   22.961   3.7064   6.5764   1.1781   6.3775   2.3654   6.7738   2.3470   22.526   5.3275   23.397   5.1545 -0.8717346 7.412892 
1 1 1   20   22   33 o   31.332   2.7619   10.978   1.1796   10.343   2.0214   11.867   2.8324   30.783   3.2833   31.881   4.4421 -1.097824 5.523815 
1 1 1   20   23    0 o  118.796   1.9054  141.477   3.2009  139.417   6.3713  143.557   6.4328  117.926   2.7014  119.666   2.6878 -1.740059 3.810745 
1 1 1   20   23    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   23    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   23    3 o   73.369   1.8235   0.0000   0.0000  ?   ?    53.904   2.6757  ?   ?    73.369   1.8235      ?      ? 
1 1 1   20   23    4 o   50.715   1.3608   25.595   0.9459   26.920   2.2456   24.631   1.6343   51.830   2.1663   49.600   1.6475 2.230331 2.721617 
1 1 1   20   23    5 o   98.049   1.3570   96.692   1.8693   89.195   3.8738  103.683   3.6127   94.349   2.0529  101.749   1.7753 -7.399796 2.714056 
1 1 1   20   23    6 o  122.074   1.4503  149.291   2.5022  151.609   5.1272  147.081   4.8875  122.995   2.0843  121.153   2.0171 1.842316 2.900508 
1 1 1   20   23    7 o   80.293   1.3098   64.719   1.4670   63.176   3.2164   66.014   2.6972   79.396   2.0255   81.189   1.6611 -1.793068 2.619516 
1 1 1   20   23    8 o   58.479   1.2792   34.270   1.0412   34.201   2.3194   34.326   1.8893   58.414   1.9853   58.544   1.6136 -0.1303864 2.558300 
1 1 1   20   23    9 o   83.245   1.2853   69.516   1.5087   67.888   3.1304   71.031   2.9123   82.295   1.9019   84.195   1.7295 -1.900841 2.570672 
1 1 1   20   23   10 o   12.365   3.1245   1.3169   0.6932   1.1182   1.4623   1.4961   1.3179   12.061   4.5077   12.668   4.3279 -0.6068592 6.249054 
1 1 1   20   23   11 o  107.924   1.4466  116.836   2.2068  122.441   4.4759  111.384   4.3530  110.480   2.0257  105.368   2.0656 5.112595 2.893123 
1 1 1   20   23   12 o   88.323   1.4245   77.823   1.7639   84.339   3.9014   72.447   3.2195   91.659   2.1282   84.986   1.8941 6.673386 2.849037 
1 1 1   20   23   13 o   88.751   1.4448   78.476   1.7668   83.595   4.1472   74.677   3.0781   91.213   2.2734   86.289   1.7836 4.923645 2.889545 
1 1 1   20   23   14 o   23.063   2.6152   5.4832   0.8229   5.3391   1.7848   5.6064   1.5268   22.574   4.1049   23.551   3.2414 -0.9773903 5.230393 
1 1 1   20   23   15 o   27.059   2.2000   7.8189   0.7487   5.7999   1.8524   9.1883   1.2564   23.880   3.8785   30.238   2.0776 -6.358124 4.399935 
1 1 1   20   23   16 f   24.261   2.3284   6.1570   0.7519   7.9258   1.5084   4.3991   1.4991   28.035   2.6901   20.487   3.8012 7.547852 4.656844 
1 1 1   20   23   17 o   72.225   1.3846   52.488   1.4050   51.560   2.9891   53.311   2.6511   71.597   2.0874   72.853   1.8195 -1.256462 2.769108 
1 1 1   20   23   18 o   82.595   1.4733   68.581   1.7111   69.873   3.6680   67.452   3.2072   83.293   2.2019   81.898   1.9580 1.394707 2.946531 
1 1 1   20   23   19 o   51.722   1.6724   27.488   1.1886   22.748   2.5528   31.617   2.2241   47.403   2.6927   56.041   1.9844 -8.638241 3.344887 
1 1 1   20   23   20 o   18.814   3.4517   3.8284   0.9117   3.7263   2.1350   3.9045   1.5913   18.561   5.4174   19.066   4.2787 -0.5048752 6.903302 
1 1 1   20   23   21 f   15.717   3.3601   2.4504   0.8473   4.1380   1.9231   1.1213   1.5145   19.440   4.9355   11.993   4.5610 7.446749 6.720240 
1 1 1   20   23   22 o   11.479   3.4023   0.3182   0.9426  -0.3871   2.0675   0.9093   1.7326   10.936   4.8279   12.022   4.7951 -1.085996 6.804582 
1 1 1   20   23   23 o   24.697   3.3671   6.4945   1.1431   8.7306   2.6051   4.7462   2.0367   28.715   4.5361   20.679   4.9774 8.036289 6.734229 
1 1 1   20   23   24 o   28.246   2.2475   8.3169   0.8845   6.9059   1.8002   9.6799   1.7388   25.775   3.4921   30.717   2.8303 -4.941622 4.495045 
1 1 1   20   23   25 o   30.054   2.7456   9.5217   1.1662   10.049   2.3747   9.0132   2.2917   30.886   3.8442   29.222   3.9212 1.664219 5.491252 
1 1 1   20   23   26 o   35.470   2.3835   13.410   1.1617   16.223   2.2548   10.420   2.3962   39.609   2.8464   31.331   3.8239 8.277563 4.766994 
1 1 1   20   23   27 o   18.524   3.1500   3.9200   0.8897   1.9415   1.8985   5.6648   1.6742   13.959   5.1523   23.089   3.6256 -9.130103 6.300070 
1 1 1   20   23   28 o   25.681   2.7929   7.0909   0.9784   9.0716   2.1934   5.4958   1.7664   29.116   3.7667   22.247   4.1247 6.868248 5.585816 
1 1 1   20   23   29 o   45.842   2.0775   22.087   1.3460   23.261   2.7310   20.945   2.6542   47.072   2.9009   44.612   2.9747 2.459633 4.155026 
1 1 1   20   23   30 o   18.613   3.9300   4.3516   1.1273   4.8077   2.0244   3.7786   2.5436   19.899   5.0710   17.327   6.0055 2.571943 7.860062 
1 1 1   20   23   31 o   20.972   3.4612   5.1640   0.9819   6.3222   2.3685   4.3438   1.6773   22.684   5.3091   19.260   4.4420 3.424936 6.922320 
1 1 1   20   23   32 o   18.349   3.6409   4.2213   0.9747   4.1441   2.2702   4.2793   1.7080   17.842   5.6691   18.857   4.5701 -1.015247 7.281818 
1 1 1   20   23   33 o   23.194   4.8267   7.0165   1.4540   13.815   4.7677   4.0335   2.0920   28.918   7.9854   17.471   5.4241 11.44742 9.653336 
1 1 1   20   24    0 o   87.731   1.2599   76.840   1.5563   81.343   3.3423   72.917   2.9123   90.124   1.8543   85.338   1.7063 4.786034 2.519892 
1 1 1   20   24    1 o   65.048   1.2853   42.394   1.1811   39.764   2.3439   45.066   2.3808   63.010   1.8600   67.085   1.7745 -4.074203 2.570642 
1 1 1   20   24    2 o   68.253   1.2712   46.222   1.2132   51.852   2.7341   41.730   2.1811   71.949   1.9000   64.556   1.6893 7.392349 2.542411 
1 1 1   20   24    3 o   57.568   1.1212   32.862   0.8813   35.267   2.1258   31.159   1.5053   59.340   1.7912   55.796   1.3489 3.543819 2.242329 
1 1 1   20   24    4 o   49.477   1.2096   24.927   0.8267   19.480   1.6927   30.127   1.6159   44.095   1.9193   54.858   1.4728 -10.76337 2.419280 
1 1 1   20   24    5 o   9.9167   2.8432   0.0073   0.6584  -2.0275   1.9814   1.0199   0.9861   9.1442   4.2869   10.689   3.7359 -1.544978 5.686345 
1 1 1   20   24    6 o   50.143   1.1684   25.285   0.8178   23.998   1.7695   26.392   1.5206   48.944   1.8077   51.341   1.4809 -2.397594 2.336813 
1 1 1   20   24    7 o   52.907   1.2055   28.155   0.8955   26.130   1.8678   30.020   1.7203   51.065   1.8288   54.749   1.5711 -3.683151 2.410999 
1 1 1   20   24    8 f   65.545   1.2805   42.931   1.1721   44.436   2.6081   41.702   2.1289   66.573   1.9588   64.517   1.6499 2.055954 2.561080 
1 1 1   20   24    9 o   94.580   1.3852   89.871   1.8470   81.199   3.6772   98.623   3.7110   89.975   2.0434   99.185   1.8707 -9.209068 2.770434 
1 1 1   20   24   10 o   54.325   1.3816   29.651   1.0562   28.622   2.2118   30.591   2.0214   53.412   2.0706   55.238   1.8297 -1.826626 2.763149 
1 1 1   20   24   11 o   79.990   1.3091   64.150   1.4795   63.366   2.8785   64.979   3.0443   79.492   1.8105   80.487   1.8912 -0.9950714 2.618145 
1 1 1   20   24   12 o   55.654   1.3401   30.957   1.0255   31.946   2.3992   30.219   1.7910   56.404   2.1268   54.905   1.6310 1.498539 2.680210 
1 1 1   20   24   13 o   31.756   1.8599   10.002   0.8195   11.581   1.9169   8.8228   1.4316   33.895   2.8277   29.616   2.4168 4.279106 3.719829 
1 1 1   20   24   14 o   11.923   3.5812   0.1507   1.0292   0.2150   1.7971   0.0645   2.4084   11.215   4.7158   12.631   5.3910 -1.415918 7.162449 
1 1 1   20   24   15 o   12.354   3.6638   0.3686   1.0420   0.3318   1.7756   0.4209   2.5221   11.338   4.7230   13.370   5.6026 -2.031079 7.327686 
1 1 1   20   24   16 o   32.400   2.2669   11.053   0.9796   7.1270   1.9999   14.822   1.9200   26.454   3.7799   38.345   2.5036 -11.89123 4.533808 
1 1 1   20   24   17 o   77.429   1.5318   59.597   1.6395   66.632   3.8584   54.399   2.8508   81.300   2.3729   73.558   1.9378 7.742683 3.063653 
1 1 1   20   24   18 o   60.604   1.4776   36.944   1.2650   39.463   2.6173   34.588   2.4484   62.601   2.0905   58.607   2.0888 3.993973 2.955217 
1 1 1   20   24   19 o   51.272   1.5785   26.603   1.1388   30.001   2.3009   23.273   2.2548   54.547   2.1091   47.996   2.3490 6.551243 3.156903 
1 1 1   20   24   20 o   57.402   1.5190   33.309   1.2298   32.462   2.5436   34.102   2.3808   56.668   2.2443   58.135   2.0477 -1.466587 3.038056 
1 1 1   20   24   21 o   33.674   2.1071   11.533   0.9993   10.214   1.8739   13.041   2.1412   31.624   2.9628   35.723   2.9969 -4.099554 4.214218 
1 1 1   20   24   22 f   31.853   2.3772   10.468   1.0358   6.8843   1.8985   14.770   2.2794   25.751   3.6862   37.954   3.0028 -12.20311 4.754490 
1 1 1   20   24   23 o   72.486   1.4232   53.410   1.4462   56.571   2.7525   49.911   3.0474   74.828   1.8392   70.144   2.1723 4.684212 2.846320 
1 1 1   20   24   24 o   12.123   3.3180   0.7804   0.8904  -0.7311   1.9261   2.0797   1.6558   10.034   4.5279   14.212   4.8512 -4.177916 6.635925 
1 1 1   20   24   25 o   59.788   1.7829   36.443   1.4991   42.492   3.2287   31.199   2.7986   64.405   2.5066   55.171   2.5363 9.233410 3.565884 
1 1 1   20   24   26 f   15.876   3.9776   2.7111   1.1160   2.7587   2.3962   2.6696   2.0890   16.078   5.8030   15.675   5.4414 0.4028168 7.955099 
1 1 1   20   24   27 f   11.658   3.4522   0.0772   0.9676  -1.4131   1.6374   2.2303   2.3654   8.2976   3.8912   15.019   5.7034 -6.721145 6.904415 
1 1 1   20   24   28 o   20.782   3.2945   5.0536   0.9987   2.8570   2.0398   7.1608   1.9569   15.802   5.3844   25.762   3.7980 -9.959616 6.589091 
1 1 1   20   24   29 o   15.393   3.9090   2.6495   1.0908   2.0890   2.5928   3.0566   1.8831   14.705   5.8656   16.082   5.1687 -1.377210 7.817979 
1 1 1   20   24   30 o   14.154   3.7873   2.1903   1.0421   2.0091   2.1012   2.3685   2.0675   13.834   5.3423   14.475   5.3698 -0.6410542 7.574672 
1 1 1   20   24   31 o   22.588   3.2339   5.8871   1.0096   3.9291   1.7787   8.4572   2.3347   17.939   4.8439   27.236   4.2860 -9.297403 6.467883 
1 1 1   20   24   32 o   9.7147   3.3432  -1.5559   1.0458  -1.4100   1.4684  -1.9169   3.6342   7.5591   3.5893   11.870   5.6413 -4.311342 6.686329 
1 1 1   20   25    0 o   91.494   1.3289   83.783   1.7180   88.639   3.5420   79.208   3.3362   94.067   1.8827   88.922   1.8759 5.144379 2.657749 
1 1 1   20   25    1 o   45.634   1.2808   21.050   0.8148   16.874   1.6220   25.264   1.6374   41.039   1.9762   50.230   1.6299 -9.191555 2.561621 
1 1 1   20   25    2 o   38.488   1.1911   14.642   0.6160   15.888   1.5483   13.818   1.0230   39.822   1.9440   37.154   1.3767 2.667377 2.382102 
1 1 1   20   25    3 o  114.229   1.4442  130.414   2.2936  134.099   5.1794  127.485   4.1165  115.648   2.2393  112.810   1.8245 2.837982 2.888472 
1 1 1   20   25    4 o  107.654   1.4341  115.621   2.1605  122.533   4.7954  109.953   3.9322  110.551   2.1689  104.757   1.8768 5.794373 2.868164 
1 1 1   20   25    5 o   72.863   1.2060   53.191   1.2338   53.050   2.6481   53.315   2.3101   72.764   1.8196   72.962   1.5831 -0.1984558 2.411903 
1 1 1   20   25    6 o  155.600   1.7577  242.046   3.8321  256.426   8.4572  230.133   7.0072  159.766   2.6468  151.435   2.3136 8.330521 3.515411 
1 1 1   20   25    7 o   44.867   1.3446   20.089   0.8206   20.757   1.9753   19.615   1.4039   45.485   2.1714   44.249   1.5864 1.235664 2.689120 
1 1 1   20   25    8 o   62.647   1.3261   38.977   1.1458   42.222   2.6941   36.575   1.9937   64.876   2.0764   60.418   1.6500 4.458790 2.652101 
1 1 1   20   25    9 o   12.472   2.9506   1.4698   0.6179   1.1459   1.3455   1.7449   1.1428   11.844   4.3412   13.101   3.9971 -1.256445 5.901132 
1 1 1   20   25   10 o   10.925   2.9922   0.6909   0.6522   1.3732   1.5360   0.1874   1.1336   12.779   4.6428   9.0714   3.7758 3.707560 5.984322 
1 1 1   20   25   11 o   24.963   2.1905   6.1483   0.7513   8.7521   1.7695   4.2271   1.3056   29.462   3.0030   20.464   3.1899 8.997787 4.381021 
1 1 1   20   25   12 o   88.631   1.4042   78.838   1.7320   79.135   3.8676   78.597   3.1365   88.747   2.1790   88.516   1.7717 0.2309036 2.808413 
1 1 1   20   25   13 o   56.769   1.2601   32.448   0.9998   31.070   2.1596   33.635   1.8616   55.624   1.9412   57.913   1.6073 -2.288563 2.520268 
1 1 1   20   25   14 o   83.412   1.4740   70.008   1.7344   67.513   3.5666   72.370   3.3761   81.945   2.1762   84.879   1.9888 -2.934029 2.948084 
1 1 1   20   25   15 o   41.331   1.7667   16.800   1.0102   22.011   2.3992   13.010   1.7449   46.724   2.5674   35.937   2.4277 10.78664 3.533476 
1 1 1   20   25   16 o   49.547   1.6440   24.717   1.1505   25.390   2.3869   24.091   2.2211   50.189   2.3779   48.905   2.2708 1.284218 3.288003 
1 1 1   20   25   17 o   42.706   1.8175   18.430   1.0889   18.328   2.3439   18.518   2.0337   42.564   2.7534   42.848   2.3731 -0.2840309 3.634995 
1 1 1   20   25   18 o   49.114   1.3310   24.276   0.9229   24.235   1.9077   24.315   1.7879   49.063   1.9442   49.164   1.8183 -0.1015472 2.661937 
1 1 1   20   25   19 o   35.430   1.7692   12.631   0.8619   13.308   2.0275   12.131   1.4991   36.194   2.8009   34.667   2.1622 1.527424 3.538405 
1 1 1   20   25   20 o   50.578   1.7776   25.845   1.2662   28.404   2.7249   23.624   2.3654   52.888   2.5760   48.268   2.4503 4.620182 3.555276 
1 1 1   20   25   21 o   40.674   1.9115   17.084   1.0684   15.139   2.3624   18.690   1.9507   38.416   3.0747   42.931   2.2719 -4.514359 3.823003 
1 1 1   20   25   22 o   45.773   1.6189   20.734   1.0132   25.092   2.5037   17.772   1.7019   49.638   2.5219   41.907   2.0305 7.730625 3.237779 
1 1 1   20   25   23 o   40.339   1.9718   16.746   1.0751   16.303   2.5682   17.065   1.8493   39.706   3.2340   40.971   2.2569 -1.264946 3.943629 
1 1 1   20   25   24 o   26.705   2.5399   7.4791   0.9486   7.6554   1.7664   7.2745   2.0490   27.153   3.2526   26.257   3.9018 0.8959312 5.079736 
1 1 1   20   25   25 o   23.462   3.4489   6.5343   1.1921   2.3562   2.4668   10.442   2.3071   15.486   5.8409   31.437   3.6693 -15.95131 6.897828 
1 1 1   20   25   26 o   34.349   2.2072   12.337   1.0687   13.867   2.2088   10.903   2.0705   36.456   3.0294   32.242   3.2109 4.213417 4.414430 
1 1 1   20   25   27 o   31.182   2.9462   10.437   1.2859   9.1238   2.3163   12.076   2.8907   29.106   3.9790   33.257   4.3461 -4.150896 5.892427 
1 1 1   20   25   28 o   11.650   3.2022   0.5062   0.8544  -1.2964   1.5882   2.6051   1.8493   8.1870   3.8381   15.113   5.1269 -6.925724 6.404364 
1 1 1   20   25   29 o   37.347   1.9921   14.659   1.0484   12.862   2.0214   16.595   2.1780   34.920   2.8943   39.773   2.7381 -4.853001 3.984202 
1 1 1   20   25   30 o   19.603   3.7042   4.7042   1.0430   5.2347   2.2333   4.2394   1.9569   20.562   5.3720   18.645   5.1015 1.916531 7.408372 
1 1 1   20   25   31 o   25.693   3.7068   8.2042   1.3260   10.700   2.7310   5.8491   2.5774   30.374   4.4956   21.012   5.8951 9.362074 7.413687 
1 1 1   20   25   32 o   11.570   3.7352  -0.1297   1.2767   0.3471   1.9876  -0.9861   3.5697   10.886   4.7735   12.253   5.7462 -1.367444 7.470328 
1 1 1   20   26    0 o   78.560   1.1541   61.810   1.2817   59.243   2.5405   64.423   2.5866   76.913   1.6516   80.207   1.6125 -3.294418 2.308186 
1 1 1   20   26    1 o   19.674   2.1829   4.5809   0.4675   2.4023   1.2687   5.8522   0.7404   15.173   4.0884   24.175   1.5312 -9.002889 4.365729 
1 1 1   20   26    2 o  166.939   1.8319  278.361   4.2604  293.790   9.6215  266.099   7.6462  171.012   2.8131  162.866   2.3474 8.145813 3.663857 
1 1 1   20   26    3 o   36.153   1.3423   13.107   0.6535   13.053   1.5913   13.145   1.1090   36.075   2.2055   36.230   1.5305 -0.1551285 2.684546 
1 1 1   20   26    4 o   70.974   1.1883   50.706   1.1827   46.759   2.4760   54.316   2.2641   68.307   1.8124   73.642   1.5372 -5.335503 2.376540 
1 1 1   20   26    5 o   34.606   1.6135   12.332   0.7550   9.9471   1.6773   14.285   1.3732   31.461   2.6657   37.752   1.8187 -6.290499 3.227001 
1 1 1   20   26    6 f   52.700   1.2169   28.279   0.8797   24.324   1.9354   31.574   1.6128   49.251   1.9648   56.149   1.4362 -6.897949 2.433714 
1 1 1   20   26    7 o   35.120   1.4246   12.312   0.6889   12.819   1.6097   11.932   1.2042   35.737   2.2522   34.503   1.7451 1.233620 2.849181 
1 1 1   20   26    8 o   13.738   2.8963   1.5300   0.7486  -1.3947   2.1166   3.1304   1.1581   10.166   4.6400   17.310   3.4677 -7.143879 5.792651 
1 1 1   20   26    9 o  105.981   1.4324  112.958   2.1404  103.437   4.2977  122.404   4.2639  101.506   2.1170  110.457   1.9301 -8.951012 2.864793 
1 1 1   20   26   10 o   53.773   1.3227   29.218   0.9878   26.957   2.1535   31.135   1.8248   51.816   2.0780   55.729   1.6372 -3.913006 2.645445 
1 1 1   20   26   11 o   19.151   2.8868   3.8994   0.7655   2.8754   1.6620   4.7739   1.4193   16.569   4.7616   21.733   3.2653 -5.163879 5.773605 
1 1 1   20   26   12 o   72.618   1.3840   53.116   1.4058   51.017   3.0290   54.933   2.6235   71.248   2.1257   73.988   1.7729 -2.740623 2.767979 
1 1 1   20   26   13 o   74.356   1.3894   55.105   1.4452   60.650   3.2410   50.642   2.6081   77.685   2.0859   71.026   1.8360 6.659042 2.778880 
1 1 1   20   26   14 o  108.166   1.5277  117.097   2.3120  124.428   5.1395  111.102   4.2025  111.184   2.3112  105.148   1.9984 6.036255 3.055365 
1 1 1   20   26   15 o   32.852   1.7170   10.904   0.7724   10.715   1.7971   11.047   1.3548   32.563   2.7595   33.141   2.0439 -0.5783958 3.433979 
1 1 1   20   26   16 o   34.881   1.8972   12.357   0.9206   9.3573   1.7633   15.633   1.9261   30.399   2.9003   39.363   2.4467 -8.964228 3.794480 
1 1 1   20   26   17 o   53.965   1.4775   29.259   1.1242   31.294   2.3900   27.451   2.1228   55.721   2.1446   52.208   2.0330 3.512543 2.955062 
1 1 1   20   26   18 o   56.748   1.4490   32.457   1.1619   32.121   2.2610   32.812   2.3900   56.456   2.0024   57.040   2.0950 -0.5833931 2.898090 
1 1 1   20   26   19 o   30.306   2.5138   9.4457   1.0539   9.4525   2.3931   9.4402   1.8831   30.215   3.9601   30.398   3.0975 -0.1826839 5.027607 
1 1 1   20   26   20 o   55.447   1.4749   31.075   1.1561   31.866   2.3593   30.314   2.2671   56.134   2.1015   54.760   2.0701 1.374420 2.949805 
1 1 1   20   26   21 o   32.531   2.0366   10.835   0.9094   15.053   1.9907   7.2868   1.6742   38.436   2.5895   26.626   3.1440 11.81072 4.073160 
1 1 1   20   26   22 o   45.631   1.6908   21.222   1.0816   20.782   2.3224   21.605   2.0244   45.124   2.5734   46.137   2.1939 -1.012627 3.381658 
1 1 1   20   26   23 o   16.326   3.9099   2.6344   1.1610   0.9093   2.3562   4.3100   2.2886   13.220   5.4695   19.433   5.5887 -6.212684 7.819732 
1 1 1   20   26   24 o   33.987   2.2975   12.129   1.0648   12.767   1.8862   11.302   2.4453   35.239   2.6763   32.734   3.7351 2.505386 4.594962 
1 1 1   20   26   25 o   54.525   1.8365   30.678   1.4108   33.767   2.8293   27.605   2.8140   57.346   2.4669   51.704   2.7212 5.642277 3.672953 
1 1 1   20   26   26 o   25.108   3.1472   6.9764   1.0805   5.2531   2.0275   8.9426   2.3132   21.398   4.8489   28.818   4.0135 -7.420107 6.294437 
1 1 1   20   26   27 o   22.302   3.3215   5.7689   1.0471   8.1500   2.1381   3.4836   2.0521   27.441   3.8958   17.164   5.3807 10.27687 6.643032 
1 1 1   20   26   28 o   22.553   3.4615   6.2863   1.1524   2.7863   2.4791   9.3266   2.1535   15.742   5.8722   29.364   3.6669 -13.62175 6.923027 
1 1 1   20   26   29 o   11.216   3.3706   0.0250   1.0221   1.5268   1.6435  -2.4453   2.7034   12.421   4.7432   10.012   4.7901 2.409073 6.741179 
1 1 1   20   26   30 o   16.157   4.0822   2.7513   1.3803   4.6418   2.1934  -0.4577   3.7233   19.145   5.4600   13.170   6.0700 5.975066 8.164338 
1 1 1   20   26   31 o   11.660   3.9014  -1.3151   1.5544  -1.7940   2.5313  -0.5530   4.0274   10.006   4.7328   13.314   6.2037 -3.308389 7.802894 
1 1 1   20   27    0 o   36.897   1.2050   13.371   0.6048   15.345   1.4991   12.036   1.0138   39.126   1.9158   34.669   1.4621 4.456650 2.409950 
1 1 1   20   27    1 o   86.967   1.2525   75.909   1.5368   69.685   3.0689   82.151   3.0781   83.383   1.8402   90.550   1.6997 -7.166664 2.505088 
1 1 1   20   27    2 f   43.319   1.2291   18.675   0.7283   19.676   1.7388   17.953   1.2534   44.299   1.9625   42.339   1.4802 1.960297 2.458127 
1 1 1   20   27    3 o  112.625   1.4880  127.157   2.3075  127.878   5.3330  126.606   4.0673  112.861   2.3626  112.390   1.8095 0.4712982 2.975950 
1 1 1   20   27    4 o   71.911   1.2758   51.774   1.2776   52.417   2.8539   51.253   2.3132   72.299   1.9737   71.524   1.6171 0.7745590 2.551546 
1 1 1   20   27    5 o   31.505   1.5555   10.261   0.6435   8.5402   1.5452   11.489   1.1028   29.148   2.6507   33.863   1.6284 -4.714834 3.110908 
1 1 1   20   27    6 o   90.357   1.2952   81.629   1.6465   85.758   3.5482   78.053   3.0720   92.472   1.9185   88.243   1.7407 4.229103 2.590471 
1 1 1   20   27    7 o   72.916   1.2828   53.293   1.3093   53.585   2.8600   53.047   2.4146   73.084   1.9567   72.749   1.6595 0.3346329 2.565669 
1 1 1   20   27    8 o   49.183   1.4098   24.750   0.9492   20.496   2.0644   28.370   1.7572   45.168   2.2852   53.199   1.6515 -8.030949 2.819554 
1 1 1   20   27    9 f   42.784   1.4007   18.244   0.8382   19.888   1.8770   16.917   1.5145   44.502   2.1089   41.065   1.8440 3.437660 2.801383 
1 1 1   20   27   10 o   18.905   2.9717   3.6164   0.7421   4.9091   1.9108   2.7955   1.2134   21.529   4.5754   16.281   3.7934 5.247738 5.943386 
1 1 1   20   27   11 o   18.230   3.1116   3.4275   0.7800   4.6234   1.8616   2.5651   1.3425   20.863   4.5859   15.597   4.2067 5.265574 6.223121 
1 1 1   20   27   12 o   17.369   3.3395   3.0390   0.8337   4.6356   2.0398   1.9354   1.4100   20.834   4.9600   13.905   4.4729 6.928590 6.678945 
1 1 1   20   27   13 o   63.172   1.3633   40.055   1.2164   41.208   2.5252   38.984   2.3470   64.042   1.9715   62.302   1.8836 1.739445 2.726655 
1 1 1   20   27   14 o   65.170   1.3378   42.452   1.2257   46.553   2.6726   38.978   2.2641   68.050   1.9637   62.291   1.8173 5.758999 2.675617 
1 1 1   20   27   15 o   47.386   1.3555   21.794   0.8729   27.885   2.2149   17.833   1.4408   52.634   2.1041   42.138   1.7096 10.49560 2.711057 
1 1 1   20   27   16 o   20.882   2.6394   4.5449   0.7594   3.9414   1.4961   5.1671   1.5421   19.253   4.0168   22.512   3.4252 -3.259016 5.278897 
1 1 1   20   27   17 o   21.391   2.9628   4.8325   0.8708   5.0903   1.6312   4.5373   1.8678   22.281   3.6606   20.501   4.6597 1.779730 5.925628 
1 1 1   20   27   18 o   29.636   2.5446   9.1237   1.0483   7.8551   2.1995   10.279   2.0029   27.553   3.9914   31.719   3.1574 -4.165117 5.089243 
1 1 1   20   27   19 o   29.010   2.8086   9.1201   1.0633   6.4266   2.2211   11.594   2.0398   24.342   4.7310   33.678   3.0284 -9.335855 5.617215 
1 1 1   20   27   20 o   23.034   3.3544   5.8317   1.0490   5.5603   2.2733   6.0641   1.9476   22.355   5.1814   23.714   4.2616 -1.358633 6.708794 
1 1 1   20   27   21 o   29.644   2.5225   9.1199   1.0544   8.1193   2.0521   10.178   2.1688   27.939   3.6724   31.349   3.4592 -3.409752 5.045027 
1 1 1   20   27   22 o   29.871   2.5993   9.2776   1.0931   10.331   2.3593   8.3681   2.0367   31.415   3.7550   28.326   3.5951 3.088795 5.198605 
1 1 1   20   27   23 o   35.661   2.2415   13.181   1.1294   12.850   2.1903   13.532   2.3316   35.224   3.1091   36.098   3.2296 -0.8735199 4.483002 
1 1 1   20   27   24 o   14.420   3.9376   1.8685   1.1313   2.0091   2.4852   1.7510   2.0767   14.916   5.7997   13.923   5.3274 0.9930010 7.875150 
1 1 1   20   27   25 o   28.404   2.5057   8.4679   0.9964   7.4619   1.7971   9.7198   2.2364   26.602   3.3778   30.205   3.7021 -3.602781 5.011435 
1 1 1   20   27   26 o   14.428   4.0366   1.8104   1.2266   2.2303   2.5129   1.4100   2.3962   15.141   5.8432   13.716   5.5706 1.425053 8.073127 
1 1 1   20   27   27 o   12.146   3.3006   0.2176   0.9029  -2.0490   1.5360   3.4499   2.1903   7.3186   3.5277   16.973   5.5795 -9.654320 6.601219 
1 1 1   20   27   28 o   23.250   3.8278   6.6106   1.2456   8.3128   2.6235   5.0719   2.3716   26.375   5.1574   20.125   5.6577 6.250244 7.655570 
1 1 1   20   27   29 o   11.756   3.7105  -0.1369   1.2614  -1.0844   2.3839   0.9277   2.6788   10.425   4.8246   13.088   5.6386 -2.663509 7.420921 
1 1 1   20   27   30 o   12.569   3.6153   1.1305   0.9531  -0.0276   1.5299   3.0443   2.5283   9.4185   4.1562   15.719   5.9169 -6.300518 7.230696 
1 1 1   20   27   31 o   15.913   3.8901   2.6261   1.3310   4.8169   2.0337  -1.5237   3.8523   19.484   5.1429   12.341   5.8381 7.142584 7.780237 
1 1 1   20   28    0 f   68.757   1.0806   47.411   1.0489   45.121   2.1258   49.640   2.0705   67.112   1.5838   70.401   1.4705 -3.289192 2.161202 
1 1 1   20   28    1 o   43.879   1.1300   19.544   0.6769   17.532   1.5360   21.129   1.2104   41.820   1.8364   45.938   1.3174 -4.117588 2.260100 
1 1 1   20   28    2 o  129.409   1.5688  167.375   2.8512  178.342   6.2269  158.113   5.2593  133.277   2.3361  125.540   2.0947 7.736931 3.137651 
1 1 1   20   28    3 o   75.378   1.2162   56.981   1.2888   56.380   2.7402   57.514   2.4330   74.992   1.8270   75.764   1.6057 -0.7719345 2.432308 
1 1 1   20   28    4 o   67.494   1.3052   45.470   1.2305   47.942   2.7494   43.469   2.2272   69.131   1.9886   65.856   1.6910 3.275215 2.610315 
1 1 1   20   28    5 o  104.043   1.4384  108.288   2.0790  111.719   4.7124  105.578   3.7202  105.476   2.2339  102.610   1.8128 2.866661 2.876879 
1 1 1   20   28    6 o   23.897   2.3102   6.6631   0.6378   2.8047   1.3885   9.9410   1.1796   16.314   4.2236   31.481   1.8736 -15.16647 4.620498 
1 1 1   20   28    7 o   50.692   1.3876   25.601   0.9716   27.276   2.2641   24.343   1.7019   52.113   2.1722   49.270   1.7271 2.843044 2.775151 
1 1 1   20   28    8 o   63.587   1.2612   40.444   1.1055   41.438   2.5620   39.690   1.9446   64.248   1.9939   62.927   1.5451 1.320953 2.522485 
1 1 1   20   28    9 o   83.804   1.3395   70.668   1.5800   67.000   3.2778   74.081   3.0505   81.680   2.0065   85.927   1.7750 -4.247398 2.678956 
1 1 1   20   28   10 o   48.603   1.3906   23.566   0.9500   26.834   2.0767   20.810   1.7510   51.684   2.0090   45.523   1.9233 6.161072 2.781208 
1 1 1   20   28   11 o   50.395   1.5253   25.828   1.0461   23.590   2.4084   27.547   1.8493   48.398   2.4882   52.392   1.7649 -3.993343 3.050556 
1 1 1   20   28   12 o   49.382   1.5564   24.856   1.0510   22.195   2.3685   26.978   1.8893   46.929   2.5235   51.835   1.8224 -4.906406 3.112764 
1 1 1   20   28   13 o   37.028   1.8552   13.673   0.9516   18.472   2.1535   9.8734   1.7050   42.793   2.5161   31.263   2.7268 11.53062 3.710303 
1 1 1   20   28   14 o   61.315   1.4459   37.821   1.2531   39.841   2.5467   35.866   2.4668   62.930   2.0234   59.700   2.0660 3.229553 2.891812 
1 1 1   20   28   15 o   21.398   2.8844   4.8569   0.8462   3.7140   1.7111   5.9750   1.6742   18.589   4.6174   24.207   3.4581 -5.618025 5.768750 
1 1 1   20   28   16 o   43.385   1.6248   18.963   0.9925   18.192   1.8616   19.842   2.1258   42.463   2.1921   44.307   2.3990 -1.844574 3.249650 
1 1 1   20   28   17 o   14.125   3.7756   1.6322   1.0197   1.8616   2.2825   1.4469   1.8432   14.893   5.6181   13.356   5.0456 1.537177 7.551205 
1 1 1   20   28   18 o   24.806   2.9892   6.4767   1.0217   7.5602   2.1719   5.5142   1.9292   26.986   4.0241   22.625   4.4212 4.361855 5.978305 
1 1 1   20   28   19 o   56.609   1.6430   32.567   1.2774   32.173   2.9522   32.867   2.2518   56.192   2.6269   57.026   1.9743 -0.8337784 3.286086 
1 1 1   20   28   20 o   42.044   1.7944   18.033   1.0636   17.268   2.1903   18.755   2.0675   41.138   2.6622   42.950   2.4068 -1.812916 3.588870 
1 1 1   20   28   21 o   49.474   1.7142   24.707   1.1685   26.739   2.7525   23.209   2.0306   51.117   2.6923   47.830   2.1227 3.286781 3.428495 
1 1 1   20   28   22 f   22.689   2.9871   5.6231   0.8865   5.1978   2.1443   5.9228   1.5114   21.459   5.0705   23.919   3.1595 -2.459805 5.974286 
1 1 1   20   28   23 o   28.525   2.2049   8.6761   0.8509   6.7154   1.8371   10.368   1.5852   25.247   3.6382   31.802   2.4922 -6.555309 4.409891 
1 1 1   20   28   24 o   10.775   3.2367   0.0706   0.8935  -1.3210   2.2118   1.0138   1.4991   10.078   4.6577   11.473   4.4955 -1.394524 6.473314 
1 1 1   20   28   25 o   44.357   1.8343   20.341   1.1472   21.670   2.2641   18.976   2.3255   45.894   2.4666   42.819   2.7155 3.074562 3.668516 
1 1 1   20   28   26 o   12.619   3.6583   0.7382   1.0974  -0.7373   2.1135   2.3316   2.2825   10.294   4.6818   14.944   5.6225 -4.649162 7.316540 
1 1 1   20   28   27 f   18.333   4.0276   4.1286   1.1436   3.9936   2.0736   4.2947   2.5498   18.148   5.3524   18.519   6.0199 -0.3716831 8.055301 
1 1 1   20   28   28 o   15.291   3.9096   2.7591   1.0752   2.6173   1.9323   2.9368   2.4238   14.901   5.2276   15.682   5.8149 -0.7809944 7.819230 
1 1 1   20   28   29 o   13.294   3.9716   1.0297   1.2826   1.9630   1.9507  -0.7619   3.7448   13.593   5.1743   12.995   6.0268 0.5983944 7.943272 
1 1 1   20   28   30 o   13.635   4.1676   1.2741   1.3586   1.6681   1.9907   0.4270   4.2793   12.987   5.1524   14.283   6.5519 -1.296421 8.335188 
1 1 1   20   29    0 o   51.234   0.9425   25.984   0.6684   28.837   1.5636   23.854   1.1674   53.655   1.4571   48.813   1.1957 4.841827 1.884957 
1 1 1   20   29    1 o   65.169   1.0994   42.708   1.0044   40.363   2.1289   44.802   1.9016   63.459   1.6774   66.879   1.4216 -3.420036 2.198775 
1 1 1   20   29    2 o   20.514   1.7384   3.7822   0.4543   7.1578   1.3486   2.0675   0.6851   26.683   2.5271   14.344   2.3879 12.33834 3.476806 
1 1 1   20   29    3 o   24.740   1.8855   6.6389   0.5703   4.5128   1.4285   8.0517   0.9492   21.139   3.3787   28.341   1.6747 -7.201826 3.770966 
1 1 1   20   29    4 o   55.099   1.1767   30.159   0.8925   32.489   2.1074   28.447   1.5483   56.913   1.8514   53.285   1.4528 3.627350 2.353393 
1 1 1   20   29    5 f   32.748   1.4227   10.828   0.6277   10.408   1.5084   11.127   1.0752   32.180   2.3436   33.317   1.6136 -1.136883 2.845385 
1 1 1   20   29    6 o   53.015   1.2900   28.020   0.9181   29.147   2.2825   27.261   1.5360   53.872   2.1185   52.157   1.4725 1.714111 2.579926 
1 1 1   20   29    7 o   34.261   1.7369   12.225   0.7907   9.5140   1.8002   14.349   1.4100   30.710   2.9310   37.813   1.8645 -7.103346 3.473747 
1 1 1   20   29    8 o   67.470   1.2774   45.567   1.2059   47.078   2.6604   44.314   2.2057   68.472   1.9427   66.468   1.6592 2.003899 2.554782 
1 1 1   20   29    9 o   65.431   1.2190   42.925   1.1272   44.664   2.3224   41.285   2.1903   66.716   1.7405   64.147   1.7073 2.569267 2.438097 
1 1 1   20   29   10 o   53.068   1.4537   28.484   1.0516   27.089   2.4484   29.534   1.8432   51.881   2.3596   54.255   1.6986 -2.374477 2.907440 
1 1 1   20   29   11 o   27.063   2.1502   7.2513   0.8011   8.6753   1.9354   6.2454   1.3670   29.254   3.3079   24.873   2.7480 4.380552 4.300437 
1 1 1   20   29   12 o   52.215   1.6518   27.317   1.2047   29.159   2.7003   25.832   2.1750   53.765   2.5112   50.664   2.1465 3.101025 3.303521 
1 1 1   20   29   13 o   52.134   1.5177   27.188   1.1118   31.915   2.4177   23.163   2.0582   56.302   2.1470   47.965   2.1456 8.336983 3.035331 
1 1 1   20   29   14 o   83.075   1.4479   69.534   1.6995   72.192   3.3731   66.834   3.4253   84.692   1.9914   81.458   2.1025 3.233269 2.895848 
1 1 1   20   29   15 o   67.191   1.4883   45.617   1.4065   43.659   2.9430   47.410   2.6941   65.771   2.2373   68.611   1.9634 -2.839569 2.976615 
1 1 1   20   29   16 o   14.872   3.8446   1.3553   1.2122   3.3608   2.0797  -1.4469   2.9061   17.693   5.3910   12.050   5.4827 5.643497 7.689170 
1 1 1   20   29   17 o   38.082   1.9504   14.764   1.0498   14.276   2.1074   15.249   2.0920   37.441   2.8143   38.724   2.7012 -1.283485 3.900874 
1 1 1   20   29   18 o   43.604   1.8596   19.826   1.0575   17.234   2.6081   21.593   1.7787   40.966   3.1832   46.242   1.9232 -5.275448 3.719129 
1 1 1   20   29   19 f   57.577   1.7119   33.875   1.3830   30.305   2.8385   37.266   2.6972   54.530   2.6027   60.624   2.2246 -6.093098 3.423843 
1 1 1   20   29   20 o   12.735   3.5250   1.1738   0.9299   1.5636   1.8371   0.7741   1.8831   13.406   5.0441   12.064   4.9254 1.342406 7.050037 
1 1 1   20   29   21 o   14.156   4.1191   0.9460   1.3700   2.0367   2.3900  -0.5192   3.2102   15.040   5.7266   13.272   5.9222 1.767100 8.238133 
1 1 1   20   29   22 o   16.589   3.8704   3.0154   1.0697   2.3839   2.3163   3.5574   1.9876   15.461   5.6931   17.716   5.2448 -2.255276 7.740747 
1 1 1   20   29   23 f   34.072   2.3216   12.041   1.1075   10.740   1.9999   13.655   2.4822   32.105   3.1146   36.040   3.4436 -3.935101 4.643207 
1 1 1   20   29   24 o   30.733   2.9077   10.549   1.1703   8.1162   2.5129   12.669   2.1903   26.696   4.8887   34.771   3.1496 -8.075619 5.815439 
1 1 1   20   29   25 o   41.181   2.0490   17.741   1.1860   16.146   2.4269   19.264   2.3194   39.249   3.0916   43.113   2.6899 -3.863842 4.098007 
1 1 1   20   29   26 o   10.792   3.6470  -2.0883   1.3711  -2.3101   2.1842  -1.7142   3.6833   9.0175   4.3123   12.566   5.8827 -3.548470 7.294011 
1 1 1   20   29   27 o   19.575   3.5371   4.7411   1.0287   3.0966   2.3378   6.0334   1.8371   16.102   5.7397   23.049   4.1352 -6.947048 7.074193 
1 1 1   20   29   28 o   12.678   3.7223   1.0821   1.1147   1.7234   2.0337   0.3041   2.4668   13.335   5.2337   12.021   5.2943 1.313337 7.444586 
1 1 1   20   29   29 o   15.836   3.9445   3.0802   1.1081   2.2364   2.0920   4.0305   2.3562   14.107   5.3618   17.565   5.7870 -3.458488 7.889061 
1 1 1   20   29   30 f   17.403   4.1195   3.7624   1.2888   6.6601   2.8539   1.3763   2.3501   21.927   6.2200   12.878   5.4030 9.048234 8.238919 
1 1 1   20   30    0 f   46.840   1.7553   18.421   0.5607   28.321   3.6157   16.604   0.6636   52.943   3.4148   40.736   0.8145 12.20671 3.510542 
1 1 1   20   30    1 o   61.378   1.0506   37.507   0.9005   40.372   2.0244   35.211   1.6220   63.466   1.5949   59.289   1.3679 4.177280 2.101149 
1 1 1   20   30    2 o   39.447   1.2455   15.535   0.6734   16.091   1.5913   15.127   1.1674   40.041   1.9871   38.852   1.5023 1.188553 2.491061 
1 1 1   20   30    3 o   51.816   1.1824   27.374   0.8461   21.765   1.7510   32.618   1.6374   46.575   1.8798   57.057   1.4349 -10.48174 2.364833 
1 1 1   20   30    4 o   10.994   2.5935   0.8645   0.5585  -0.6359   1.3763   1.8893   0.9400   8.5723   3.8499   13.415   3.4761 -4.842712 5.187001 
1 1 1   20   30    5 o   97.109   1.5113   94.890   2.0709   89.540   4.1994  100.095   4.0858   94.385   2.2246   99.833   2.0463 -5.447281 3.022626 
1 1 1   20   30    6 o   18.962   2.4414   3.6064   0.6287   4.9582   1.4961   2.6266   1.0844   22.130   3.3802   15.794   3.5236 6.336431 4.882774 
1 1 1   20   30    7 o   41.600   1.4288   17.179   0.7885   18.401   2.0275   16.401   1.2902   42.761   2.3708   40.440   1.5952 2.320297 2.857512 
1 1 1   20   30    8 o   34.956   1.6046   12.218   0.7878   14.512   1.7080   10.254   1.4623   37.985   2.2483   31.927   2.2900 6.058361 3.209214 
1 1 1   20   30    9 o   67.792   1.3397   46.255   1.2734   44.734   2.7218   47.591   2.3931   66.720   2.0397   68.864   1.7376 -2.143799 2.679461 
1 1 1   20   30   10 o   19.868   2.7107   4.1305   0.7258   3.8523   1.6589   4.3469   1.2902   19.017   4.4382   20.719   3.1137 -1.701525 5.421456 
1 1 1   20   30   11 o   26.617   2.3269   7.2718   0.8366   6.7123   1.9661   7.6861   1.4561   25.645   3.8333   27.589   2.6389 -1.944418 4.653814 
1 1 1   20   30   12 o   26.742   2.3319   7.5209   0.8224   5.9443   1.9108   8.7122   1.4438   24.100   3.9643   29.384   2.4568 -5.284288 4.663821 
1 1 1   20   30   13 o   47.093   1.7926   22.535   1.1751   21.132   2.5559   23.728   2.1750   45.676   2.7979   48.511   2.2417 -2.835018 3.585186 
1 1 1   20   30   14 o   9.9327   3.2186  -1.2936   1.0189  -1.1244   2.1443  -1.4469   1.9415   10.403   4.7271   9.4621   4.3695 0.9412212 6.437249 
1 1 1   20   30   15 o   36.082   1.9182   13.366   0.9175   12.451   2.2518   13.996   1.5483   34.916   3.2245   37.247   2.0784 -2.330772 3.836327 
1 1 1   20   30   16 o   60.802   1.5019   37.397   1.2776   36.809   2.7740   37.899   2.3685   60.304   2.3000   61.299   1.9319 -0.9955330 3.003735 
1 1 1   20   30   17 o   40.757   1.9204   16.800   1.0797   17.947   2.5252   15.944   1.8862   41.874   3.0152   39.640   2.3792 2.233414 3.840845 
1 1 1   20   30   18 o   24.193   2.8577   6.2881   0.9027   5.7692   2.1412   6.6662   1.5606   22.900   4.8261   25.485   3.0618 -2.584812 5.715368 
1 1 1   20   30   19 o   43.989   1.8468   19.773   1.1451   20.263   2.2088   19.246   2.3777   44.600   2.4762   43.377   2.7408 1.222824 3.693681 
1 1 1   20   30   20 o   26.842   2.5971   7.5209   0.9846   7.9135   2.0490   7.1578   1.8954   27.499   3.7256   26.186   3.6192 1.313196 5.194107 
1 1 1   20   30   21 o   36.511   2.3446   13.947   1.1962   11.323   2.3531   16.659   2.4330   32.881   3.5782   40.140   3.0306 -7.259117 4.689194 
1 1 1   20   30   22 o   31.949   2.1011   10.743   0.9247   9.0225   1.9753   12.257   1.7388   29.345   3.3656   34.552   2.5161 -5.207426 4.202191 
1 1 1   20   30   23 o   31.027   2.9174   10.502   1.2497   9.1668   2.6849   11.664   2.3378   28.850   4.6532   33.204   3.5204 -4.353607 5.834880 
1 1 1   20   30   24 o   13.401   4.1235   0.2911   1.4645   1.2042   2.4545  -1.0598   3.6311   13.549   5.5926   13.254   6.0611 0.2951059 8.247038 
1 1 1   20   30   25 o   13.369   3.9210   1.2069   1.2241   0.7465   2.5620   1.6282   2.3439   12.928   5.5403   13.809   5.5498 -0.8817005 7.841938 
1 1 1   20   30   26 o   31.063   2.2840   10.593   0.9492   7.4772   1.9968   13.415   1.8094   26.195   3.8114   35.931   2.5179 -9.735556 4.568017 
1 1 1   20   30   27 o   11.169   3.5692  -1.3500   1.2380  -3.8922   2.2088   1.8924   2.8170   7.9536   3.9173   14.384   5.9676 -6.430927 7.138469 
1 1 1   20   30   28 o   13.319   3.8036   1.6300   1.0999   1.1704   2.0490   2.1627   2.3747   12.348   5.1040   14.290   5.6407 -1.941978 7.607127 
1 1 1   20   30   29 o   18.483   3.8404   4.3073   1.0973   2.7863   2.0029   6.1501   2.4269   15.100   5.3198   21.866   5.5403 -6.765162 7.680865 
1 1 1   20   31    0 o   24.485   4.1696   6.4223   1.3637   6.6140   2.2272   6.1194   3.5174   25.078   4.6132   23.893   6.9470 1.185490 8.339233 
1 1 1   20   31    1 o   54.102   0.9491   29.424   0.7213   27.614   1.5084   31.082   1.3824   52.495   1.4367   55.709   1.2407 -3.213799 1.898277 
1 1 1   20   31    2 o   38.963   1.0825   15.359   0.5868   13.649   1.2503   16.871   1.1059   36.890   1.6946   41.036   1.3475 -4.146629 2.165076 
1 1 1   20   31    3 o   24.289   1.6121   6.0826   0.5306   4.8937   1.1704   7.0687   0.9708   22.039   2.6554   26.540   1.8289 -4.500748 3.224257 
1 1 1   20   31    4 o   24.646   1.8779   6.2730   0.6124   5.3606   1.4623   6.9304   1.0537   23.025   3.1754   26.267   2.0057 -3.242456 3.755834 
1 1 1   20   31    5 o   47.393   1.2878   22.441   0.8327   23.227   1.9907   21.876   1.4316   48.078   2.0702   46.709   1.5324 1.368649 2.575691 
1 1 1   20   31    6 o  112.772   1.5682  127.745   2.4784  129.758   5.4006  126.038   4.5803  113.545   2.3782  111.999   2.0448 1.545723 3.136384 
1 1 1   20   31    7 o   14.636   2.7469   2.2799   0.5908   1.4807   1.4223   2.8477   1.0107   12.760   4.4842   16.511   3.1739 -3.751129 5.493769 
1 1 1   20   31    8 f   50.893   1.3974   25.267   0.9597   30.530   2.4545   21.888   1.5759   55.083   2.2280   46.702   1.6872 8.381599 2.794774 
1 1 1   20   31    9 o   20.683   2.8136   4.4601   0.7418   4.4145   1.9476   4.4882   1.1981   20.295   4.8562   21.070   2.8430 -0.7756577 5.627192 
1 1 1   20   31   10 o   19.183   2.9692   4.0597   0.7764   2.5375   1.8708   5.1395   1.3271   15.835   5.1566   22.531   2.9451 -6.696145 5.938330 
1 1 1   20   31   11 o   15.753   3.2375   2.6064   0.7648   2.1043   1.8463   2.9614   1.3056   14.822   5.1185   16.684   3.9657 -1.861468 6.474998 
1 1 1   20   31   12 o   67.360   1.5169   45.647   1.4369   47.017   3.0874   44.455   2.6880   68.275   2.2610   66.445   2.0227 1.829437 3.033717 
1 1 1   20   31   13 o   15.187   3.4937   2.2299   0.8615   3.4406   2.0091   1.3210   1.5084   17.902   5.2649   12.472   4.5939 5.430152 6.987346 
1 1 1   20   31   14 o   14.684   3.3592   2.1231   0.7493   2.8877   1.9753   1.6558   1.2073   16.580   5.2901   12.789   4.1413 3.791265 6.718319 
1 1 1   20   31   15 o   43.694   1.8863   19.463   1.1469   18.804   2.5252   20.011   2.1012   42.938   2.9405   44.449   2.3637 -1.510574 3.772695 
1 1 1   20   31   16 o   23.020   2.8531   5.6031   0.9024   5.5235   1.9169   5.6740   1.7050   22.613   4.3954   23.427   3.6389 -0.8139668 5.706278 
1 1 1   20   31   17 o   29.336   2.8408   9.0850   1.1569   7.9135   2.4484   10.135   2.1934   27.372   4.4724   31.299   3.5039 -3.927303 5.681536 
1 1 1   20   31   18 o   11.941   3.8439  -1.0655   1.3629  -0.8509   2.2856  -1.3824   3.3761   10.932   4.9327   12.949   5.8966 -2.017129 7.687706 
1 1 1   20   31   19 o   40.409   1.9597   16.709   1.1155   17.394   2.3777   16.103   2.1012   41.144   2.8895   39.674   2.6482 1.470341 3.919459 
1 1 1   20   31   20 o   23.192   3.1810   5.9335   1.0021   5.8368   2.1074   6.0211   1.9108   22.888   4.7614   23.496   4.2194 -0.6082878 6.361934 
1 1 1   20   31   21 o   25.732   3.1497   7.4458   1.0637   5.9474   2.3900   8.6477   1.9169   22.704   5.3458   28.761   3.3325 -6.057602 6.299463 
1 1 1   20   31   22 o   13.086   3.6097   1.3934   0.9586   0.8940   1.7480   1.9999   2.1228   11.776   4.7677   14.396   5.4211 -2.620286 7.219385 
1 1 1   20   31   23 o   20.690   3.8430   5.0772   1.1319   4.6019   2.6511   5.4313   1.9753   19.515   6.1155   21.864   4.6558 -2.349377 7.686067 
1 1 1   20   31   24 o   15.004   4.0156   1.7018   1.2992   3.3731   1.9692  -1.5391   3.8185   16.952   5.2622   13.057   6.0672 3.894378 8.031288 
1 1 1   20   31   25 f   38.420   2.2569   15.567   1.2140   14.457   2.2057   16.927   2.7003   37.050   2.9766   39.791   3.3931 -2.740635 4.513712 
1 1 1   20   31   26 o   12.749   3.7078   1.2284   1.0777   0.6881   2.0644   1.8186   2.2548   11.749   5.0021   13.748   5.4745 -1.999461 7.415574 
1 1 1   20   31   27 o   12.115   4.0067  -0.7866   1.4664  -0.7373   2.2026  -0.8847   4.3868   10.349   4.7276   13.881   6.4704 -3.532226 8.013474 
1 1 1   20   31   28 o   12.389   3.7359   0.9448   1.1319   1.7080   2.5774   0.3471   2.0183   13.722   5.7014   11.055   4.8292 2.666981 7.471770 
1 1 1   20   31   29 o   20.931   3.8376   5.5758   1.1396   4.1687   2.0183   7.4004   2.6173   17.998   5.2718   23.864   5.5784 -5.865980 7.675274 
1 1 1   20   32    0 o   21.408   4.8657   4.7612   1.6661   4.5711   3.2010   4.9674   3.4744   20.986   6.7382   21.830   7.0211 -0.8435307 9.731358 
1 1 1   20   32    1 o   14.204   4.3704  -0.3476   1.6317  -0.7434   3.0505   0.1075   3.5082   13.268   5.8599   15.140   6.4856 -1.872595 8.740817 
1 1 1   20   32    2 o   18.286   1.7855   3.6960   0.3931   2.3654   0.9339   4.6633   0.6789   15.008   3.2053   21.564   1.5742 -6.556219 3.571007 
1 1 1   20   32    3 o   17.462   2.3762   3.5639   0.5355   1.4868   1.2964   5.0258   0.9124   12.558   4.2925   22.365   2.0397 -9.806906 4.752467 
1 1 1   20   32    4 o   48.401   1.2562   23.417   0.8405   24.272   1.9384   22.764   1.4838   49.157   1.9717   47.645   1.5571 1.512131 2.512387 
1 1 1   20   32    5 o   76.821   1.3893   59.422   1.5033   55.984   3.0935   62.672   2.9245   74.635   2.0724   79.007   1.8508 -4.372208 2.778569 
1 1 1   20   32    6 o   53.617   1.2978   28.762   0.9720   30.032   2.1658   27.728   1.7633   54.668   1.9808   52.566   1.6773 2.102798 2.595546 
1 1 1   20   32    7 o   13.903   3.0746   1.5991   0.7187   3.6495   1.7695   0.1966   1.2104   18.479   4.7598   9.3279   3.8933 9.151007 6.149293 
1 1 1   20   32    8 o   26.046   2.2881   6.9253   0.8097   6.6202   1.9016   7.1516   1.4100   25.481   3.7313   26.611   2.6493 -1.130053 4.576170 
1 1 1   20   32    9 o   39.498   1.7507   16.326   0.9134   12.660   2.1012   19.145   1.6159   35.351   2.9719   43.645   1.8512 -8.293324 3.501326 
1 1 1   20   32   10 o   21.843   2.7390   4.9140   0.8083   5.3699   1.8831   4.5711   1.4162   22.492   4.3412   21.195   3.3409 1.296822 5.477946 
1 1 1   20   32   11 o   51.750   1.4775   27.047   1.0661   26.330   2.3378   27.648   1.9599   51.079   2.2884   52.421   1.8694 -1.342033 2.954909 
1 1 1   20   32   12 o   15.712   3.1901   2.6100   0.7376   2.8570   1.6558   2.4115   1.3302   16.368   4.7687   15.056   4.2386 1.311767 6.380136 
1 1 1   20   32   13 o   52.775   1.4471   28.024   1.0775   30.284   2.2764   25.992   2.0459   54.783   2.0776   50.767   2.0150 4.016464 2.894267 
1 1 1   20   32   14 o   27.733   2.4492   7.9627   0.9372   7.3943   2.0859   8.4265   1.7019   26.726   3.9023   28.739   2.9610 -2.012463 4.898500 
1 1 1   20   32   15 o   11.829   3.4947   0.1927   1.0166  -1.2933   2.4791   1.2257   1.7234   11.052   5.0380   12.606   4.8445 -1.553691 6.989341 
1 1 1   20   32   16 o   68.018   1.5588   47.136   1.4818   43.856   3.1611   50.031   2.7894   65.692   2.4060   70.345   1.9826 -4.653168 3.117637 
1 1 1   20   32   17 o   49.538   1.7245   24.498   1.1875   30.745   2.7679   19.805   2.0797   54.934   2.5193   44.142   2.3557 10.79226 3.449087 
1 1 1   20   32   18 o   59.614   1.6432   35.791   1.3631   39.884   3.1304   32.634   2.4146   62.519   2.5035   56.709   2.1289 5.809696 3.286345 
1 1 1   20   32   19 o   23.605   3.2555   6.0840   1.0599   8.5340   2.3040   3.9967   1.9630   28.399   4.0565   18.811   5.0929 9.587507 6.510972 
1 1 1   20   32   20 o   22.224   3.1598   5.4353   0.9146   5.3238   2.3163   5.5081   1.5114   21.467   5.3966   22.981   3.2885 -1.513466 6.319613 
1 1 1   20   32   21 o   33.696   2.6523   11.962   1.2506   13.228   2.7986   10.939   2.2610   35.173   3.9783   32.218   3.5088 2.954586 5.304626 
1 1 1   20   32   22 o   28.301   2.5871   8.5258   1.0153   8.5156   2.2794   8.5340   1.8309   28.088   4.0576   28.513   3.2106 -0.4250946 5.174225 
1 1 1   20   32   23 o   34.418   2.5598   12.628   1.2390   10.798   2.3992   14.583   2.5620   31.742   3.7792   37.093   3.4535 -5.350924 5.119519 
1 1 1   20   32   24 o   9.9936   3.1865  -0.4981   0.9333   0.0399   1.5575  -1.3025   2.3286   9.7653   4.2542   10.222   4.7451 -0.4564199 6.372969 
1 1 1   20   32   25 o   15.243   3.7751   2.6345   1.0349   1.7848   2.1965   3.3915   1.9569   13.720   5.4221   16.766   5.2541 -3.045426 7.550112 
1 1 1   20   32   26 o   29.588   2.8460   9.6693   1.1753   8.8351   2.1074   10.721   2.6573   28.382   3.7125   30.793   4.3148 -2.410412 5.692085 
1 1 1   20   32   27 o   11.736   3.6429   0.3673   1.1632  -0.1843   2.2211   0.9738   2.4422   10.852   4.8814   12.619   5.4087 -1.767527 7.285745 
1 1 1   20   32   28 o   14.535   3.9433   2.3470   1.1784   1.3732   2.5467   3.1857   2.1934   13.192   5.5836   15.878   5.5697 -2.686257 7.886591 
1 1 1   20   33    0 o   27.032   4.1691   8.0146   1.5056   9.2651   2.5221   6.1624   3.7355   30.137   4.1844   23.926   7.2122 6.210306 8.338181 
1 1 1   20   33    1 o   19.907   4.9755   3.7507   1.7539   4.4145   3.5942   3.1181   3.4253   20.990   7.1474   18.823   6.9238 2.167130 9.951093 
1 1 1   20   33    2 o   53.536   1.8089   26.991   0.8039   32.379   3.9291   25.605   1.0107   56.499   3.4771   50.572   0.9993 5.927837 3.617839 
1 1 1   20   33    3 o   37.832   1.1629   14.857   0.5923   10.712   1.2595   18.536   1.1182   32.655   1.9285   43.009   1.3000 -10.35454 2.325752 
1 1 1   20   33    4 o   16.521   2.3771   2.8458   0.5207   2.6880   1.2718   2.9553   0.8817   15.923   3.9964   17.118   2.5753 -1.194732 4.754286 
1 1 1   20   33    5 o   30.695   1.5341   9.7121   0.6264   8.2698   1.4776   10.774   1.0875   28.629   2.5807   32.762   1.6597 -4.133375 3.068297 
1 1 1   20   33    6 o   9.9735   2.8037   0.5543   0.5705   0.3871   1.4438   0.6636   0.9431   10.440   4.2959   9.5075   3.6040 0.9320278 5.607488 
1 1 1   20   33    7 o   32.400   1.7084   10.977   0.7195   8.8258   1.7357   12.500   1.2288   29.523   2.9396   35.277   1.7416 -5.754606 3.416779 
1 1 1   20   33    8 o   15.379   3.2339   2.2815   0.7711   3.9567   1.8586   1.0936   1.3179   19.182   4.8413   11.576   4.2888 7.605361 6.467725 
1 1 1   20   33    9 o   39.321   1.6126   15.148   0.8519   18.125   2.1965   13.262   1.3916   42.337   2.5941   36.306   1.9165 6.030678 3.225250 
1 1 1   20   33   10 o   13.035   2.9709   1.3442   0.6618   3.2594   1.6620   0.0768   1.0998   17.406   4.6743   8.6637   3.6682 8.742448 5.941806 
1 1 1   20   33   11 o   27.063   2.2670   7.7123   0.8179   6.0303   1.8463   9.0501   1.4684   24.217   3.8120   29.909   2.4548 -5.691751 4.534009 
1 1 1   20   33   12 o   10.191   3.3136  -1.0852   0.9878  -0.9492   1.5575  -1.3210   2.7003   8.7353   3.9851   11.646   5.2952 -2.910707 6.627214 
1 1 1   20   33   13 o   34.357   1.9378   12.076   0.9235   11.394   2.0367   12.641   1.6896   33.394   3.0495   35.319   2.3919 -1.925053 3.875661 
1 1 1   20   33   14 o   19.301   3.2404   4.0002   0.8300   4.3776   2.1350   3.7601   1.3578   19.854   5.2828   18.747   3.7539 1.106340 6.480718 
1 1 1   20   33   15 o   50.682   1.6035   25.965   1.1408   27.378   2.4914   24.773   2.1043   51.905   2.3999   49.459   2.1274 2.446709 3.207079 
1 1 1   20   33   16 o   14.271   3.6573   1.9216   0.9376   1.9876   2.1565   1.8708   1.6589   14.741   5.4812   13.801   4.8435 0.9398193 7.314540 
1 1 1   20   33   17 f   33.719   2.3093   11.783   1.0586   11.621   2.5037   11.901   1.8340   33.337   3.7551   34.100   2.6891 -0.7635117 4.618660 
1 1 1   20   33   18 o   13.513   3.7244   1.4537   1.0209   1.3025   2.2518   1.5790   1.8678   13.603   5.4510   13.422   5.0766 0.1809864 7.448810 
1 1 1   20   33   19 o   40.045   2.0454   16.575   1.1558   15.173   2.2917   18.002   2.3316   38.289   2.9926   41.800   2.7891 -3.510235 4.090797 
1 1 1   20   33   20 o   13.980   3.6979   1.7163   1.0291   0.6021   2.3654   2.5743   1.8217   12.640   5.3671   15.321   5.0884 -2.680798 7.395797 
1 1 1   20   33   21 o   22.267   3.7719   5.8252   1.1734   5.4129   2.3685   6.2300   2.3255   21.369   5.5085   23.165   5.1541 -1.796757 7.543763 
1 1 1   20   33   22 o   16.741   3.7511   3.1851   1.0167   4.1195   2.0951   2.3040   1.9753   18.725   5.3349   14.758   5.2745 3.967418 7.502110 
1 1 1   20   33   23 o   14.139   3.9839   1.7983   1.1958   2.0797   2.4791   1.5360   2.3101   14.666   5.7716   13.611   5.4932 1.055501 7.967844 
1 1 1   20   33   24 o   18.459   3.8111   4.1753   1.0873   4.9490   1.9907   3.2440   2.3962   20.420   4.9243   16.498   5.8180 3.921944 7.622183 
1 1 1   20   33   25 o   19.335   4.2181   4.8439   1.2577   5.6617   2.7740   4.1656   2.3009   20.610   6.2155   18.060   5.7042 2.550127 8.436250 
1 1 1   20   33   26 o   12.064   3.5151   1.0084   0.9485   1.9077   2.2149   0.3348   1.6589   13.787   5.4460   10.341   4.4458 3.446399 7.030202 
1 1 1   20   33   27 o   12.439   3.8022   0.8489   1.2246   0.7219   2.5682   0.9646   2.3409   12.464   5.4461   12.414   5.3073 0.4966736E-01 7.604395 
1 1 1   20   33   28 o   17.899   4.2040   4.3663   1.2817   3.1242   2.5467   5.6248   2.5805   15.578   5.9173   20.220   5.9732 -4.641784 8.407932 
1 1 1   20   34    0 o   81.903   2.4021   68.087   2.7811   65.071   5.4804   71.194   5.6463   80.052   3.4230   83.753   3.3708 -3.700623 4.804127 
1 1 1   20   34    1 o   65.577   2.7209   43.874   2.4890   44.052   4.5558   43.659   5.4866   65.846   3.4594   65.308   4.2006 0.5384903 5.441702 
1 1 1   20   34    2 o   25.216   4.9746   6.9774   1.8296   6.5864   3.3853   7.4373   3.9813   24.504   6.7123   25.929   7.3437 -1.424824 9.949166 
1 1 1   20   34    3 o   41.045   1.9820   16.543   0.7183   17.968   3.1826   16.128   0.9277   41.968   3.7917   40.122   1.1561 1.845901 3.964035 
1 1 1   20   34    4 o   16.613   2.1914   2.8479   0.4887   3.3055   1.1213   2.4945   0.8663   17.772   3.2777   15.455   2.9094 2.316479 4.382703 
1 1 1   20   34    5 o   20.656   2.2450   4.5230   0.5669   3.9352   1.4807   4.8875   0.9185   19.274   3.9769   22.037   2.0840 -2.763117 4.489902 
1 1 1   20   34    6 o   13.179   3.8461   0.7669   0.9601   0.3840   1.3855   1.6312   3.1273   10.243   4.2105   16.115   6.4376 -5.871852 7.692292 
1 1 1   20   34    7 f   43.994   1.5371   19.083   0.9214   22.290   2.2825   16.911   1.5452   46.985   2.4290   41.004   1.8842 5.981228 3.074127 
1 1 1   20   34    8 o   66.559   1.4595   44.033   1.3410   49.514   3.1734   40.022   2.3224   70.046   2.2652   63.072   1.8411 6.973969 2.919028 
1 1 1   20   34    9 o   26.719   2.1376   7.4368   0.7450   6.4635   1.8371   8.1009   1.2534   25.107   3.6584   28.331   2.2120 -3.223759 4.275146 
1 1 1   20   34   10 o   11.003   3.5166  -0.8150   1.0561  -0.0061   1.5790  -2.4484   3.1887   10.117   4.3431   11.889   5.5320 -1.771480 7.033186 
1 1 1   20   34   11 o   31.961   1.9131   10.418   0.8488   10.045   1.8831   10.724   1.5452   31.379   3.0006   32.543   2.3741 -1.163788 3.826251 
1 1 1   20   34   12 o   29.854   1.9508   9.0165   0.8110   9.6522   1.8401   8.5156   1.4500   30.742   2.9929   28.966   2.5029 1.775579 3.901530 
1 1 1   20   34   13 o   14.879   3.8469   1.7068   1.1204   2.9184   1.7449  -0.4669   3.1304   16.411   4.9256   13.348   5.9105 3.063334 7.693871 
1 1 1   20   34   14 o   34.069   1.9494   11.852   0.9388   12.042   1.9200   11.671   1.8371   34.326   2.7967   33.813   2.7165 0.5133400 3.898844 
1 1 1   20   34   15 o   17.808   3.4118   3.4930   0.8891   4.2424   1.8401   2.7924   1.7203   19.583   4.7420   16.034   4.9067 3.549047 6.823674 
1 1 1   20   34   16 o   34.798   2.3816   12.573   1.1606   12.306   2.5006   12.804   2.1658   34.350   3.6399   35.247   3.0723 -0.8972244 4.763165 
1 1 1   20   34   17 o   12.606   3.6223   0.9643   0.9844   1.1459   2.3409   0.8325   1.6988   13.521   5.5011   11.692   4.7140 1.829402 7.244586 
1 1 1   20   34   18 o   48.114   1.9490   24.041   1.3078   20.404   2.6849   27.494   2.5498   44.395   3.0239   51.834   2.4596 -7.439018 3.897902 
1 1 1   20   34   19 o   12.416   3.4421   1.1004   0.9081   0.3164   1.8586   1.8493   1.7756   11.128   4.7422   13.703   4.9905 -2.575708 6.884284 
1 1 1   20   34   20 o   25.638   3.4089   7.7847   1.1849   3.8891   2.3900   11.615   2.3501   18.165   5.8213   33.111   3.5488 -14.94593 6.817780 
1 1 1   20   34   21 o   24.863   3.3850   6.8580   1.1093   8.2022   2.7249   5.9351   1.8708   26.593   5.3111   23.133   4.1984 3.460283 6.770078 
1 1 1   20   34   22 o   11.070   3.7075  -0.9509   1.1156  -0.7619   1.5329  -1.4561   4.0980   8.6381   3.9452   13.502   6.2783 -4.864056 7.414986 
1 1 1   20   34   23 o   29.418   2.7545   9.4641   1.1418   8.7921   2.3132   10.119   2.2548   28.256   4.0934   30.580   3.6868 -2.324059 5.508921 
1 1 1   20   34   24 o   12.696   3.6722   1.2983   1.0291   1.1981   1.8217   1.4285   2.3654   12.109   4.8817   13.284   5.4871 -1.175754 7.344373 
1 1 1   20   34   25 o   19.993   3.9147   4.9528   1.3326   1.6220   2.7249   8.1408   2.6081   14.026   5.8472   25.960   5.2069 -11.93381 7.829496 
1 1 1   20   34   26 o   14.631   3.9156   2.4657   1.1034   2.0582   2.0275   2.9522   2.4207   13.729   5.2608   15.534   5.8010 -1.805276 7.831215 
1 1 1   20   34   27 o   18.560   4.0935   4.5969   1.1895   4.3100   2.3163   4.8998   2.4453   18.024   5.7263   19.096   5.8512 -1.071688 8.186967 
1 1 1   20   35    0 o   16.630   4.5163   1.7796   1.5253   3.1427   2.4084  -0.5745   4.1595   17.619   5.8507   15.641   6.8816 1.978762 9.032598 
1 1 1   20   35    1 o   13.669   4.3838  -2.1418   1.8849  -0.3809   3.6280  -4.0458   3.9229   14.782   6.4658   12.555   5.9215 2.226378 8.767572 
1 1 1   20   35    2 o   57.405   2.8664   33.684   2.3102   32.603   4.2824   34.950   5.0166   56.494   3.7901   58.316   4.3012 -1.821457 5.732819 
1 1 1   20   35    3 o   15.144   4.4967   0.5528   1.6441  -0.3809   3.2102   1.5329   3.3700   13.893   6.0796   16.394   6.6272 -2.501153 8.993411 
1 1 1   20   35    4 o   28.917   1.1873   8.1556   0.4652   9.9195   1.1796   7.0072   0.7680   31.407   1.8780   26.426   1.4531 4.980070 2.374541 
1 1 1   20   35    5 o   29.516   1.5253   8.4277   0.6084   11.059   1.5729   6.7676   0.9923   33.097   2.3761   25.934   1.9130 7.162962 3.050514 
1 1 1   20   35    6 o   40.922   1.3585   16.920   0.7541   16.472   1.7910   17.246   1.3025   40.407   2.2162   41.436   1.5717 -1.029068 2.716914 
1 1 1   20   35    7 o   50.177   1.3249   25.259   0.9065   25.891   2.1627   24.803   1.5606   50.666   2.1343   49.687   1.5704 0.9782982 2.649760 
1 1 1   20   35    8 f   17.747   2.7727   3.3670   0.6804   2.7740   1.5391   3.8369   1.2196   16.096   4.5682   19.398   3.1436 -3.301561 5.545360 
1 1 1   20   35    9 o   60.613   1.5143   37.367   1.2719   34.692   2.7986   39.595   2.3316   58.537   2.3904   62.689   1.8597 -4.151840 3.028626 
1 1 1   20   35   10 o   42.488   1.7046   18.218   0.9765   18.736   2.3931   17.861   1.6497   42.901   2.7891   42.075   1.9604 0.8256340 3.409131 
1 1 1   20   35   11 o   12.344   3.6908  -0.0964   1.1796   1.3947   2.0183  -2.1934   2.8385   13.516   5.2325   11.172   5.2067 2.343977 7.381632 
1 1 1   20   35   12 o   18.727   2.9595   3.7438   0.7442   4.3069   1.7879   3.3423   1.2749   19.819   4.5960   17.634   3.7296 2.184952 5.918928 
1 1 1   20   35   13 o   22.215   3.0441   5.3264   0.9285   4.6510   1.9538   5.9382   1.7695   20.519   4.8347   23.910   3.7003 -3.390654 6.088186 
1 1 1   20   35   14 o   14.213   3.0752   1.3113   0.9173  -1.9999   1.9814   4.1656   1.7080   8.9510   4.2177   19.474   4.4764 -10.52300 6.150401 
1 1 1   20   35   15 o   30.989   2.3023   9.9530   1.0013   11.726   2.0675   8.2882   1.9415   33.729   3.0648   28.249   3.4364 5.479836 4.604576 
1 1 1   20   35   16 o   22.894   3.0764   5.6466   0.9706   7.2776   2.1105   4.2578   1.7971   26.244   4.0209   19.544   4.6573 6.699760 6.152889 
1 1 1   20   35   17 o   20.743   3.4617   4.9866   1.0501   2.8846   2.4299   6.5864   1.8493   16.473   5.8538   25.013   3.6967 -8.539734 6.923386 
1 1 1   20   35   18 o   22.890   3.5527   6.0142   1.1134   5.4682   2.3962   6.4881   2.0797   21.620   5.5213   24.160   4.4723 -2.540043 7.105349 
1 1 1   20   35   19 o   38.080   2.2108   15.463   1.1489   11.022   2.3009   19.891   2.2948   32.256   3.5667   43.905   2.6133 -11.64925 4.421637 
1 1 1   20   35   20 o   15.422   3.9302   2.5226   1.1042   2.8692   2.1074   2.1412   2.3194   16.022   5.4729   14.822   5.6420 1.200798 7.860323 
1 1 1   20   35   21 o   14.773   4.2483   0.5743   1.6426   3.6188   2.7279  -4.0335   4.1288   17.487   6.2036   12.059   5.8058 5.427856 8.496552 
1 1 1   20   35   22 f   26.929   2.9071   8.1007   1.0664   8.9887   2.0675   7.1547   2.2026   28.897   3.5772   24.960   4.5835 3.936892 5.814203 
1 1 1   20   35   23 o   14.496   4.4703   1.3008   1.6287   1.1397   2.6388   1.5606   4.2547   13.342   5.6671   15.649   6.9151 -2.307493 8.940660 
1 1 1   20   35   24 o   12.803   3.7506   0.5353   1.2419   2.3839   2.0367  -2.3531   3.1826   14.543   5.3401   11.064   5.2680 3.479046 7.501193 
1 1 1   20   35   25 o   14.781   4.0360   2.3972   1.2367   1.4346   2.7525   3.1826   2.2456   13.600   5.7826   15.962   5.6319 -2.362131 8.071957 
1 1 1   20   35   26 o   17.558   4.2113   3.6858   1.5027   5.7262   2.2856  -0.2304   4.3868   21.200   5.3796   13.917   6.4807 7.282571 8.422575 
1 1 1   20   36    0 o   40.182   3.3564   16.753   1.8781   16.807   3.4222   16.687   4.1626   40.401   4.2353   39.963   5.2080 0.4379807 6.712705 
1 1 1   20   36    1 o   42.112   3.2244   18.470   1.9013   21.028   3.7601   15.855   3.8461   45.199   4.1595   39.024   4.9279 6.175163 6.448704 
1 1 1   20   36    2 o   41.074   3.4948   17.523   2.0221   15.428   3.8093   19.894   4.3100   38.464   4.9518   43.685   4.9331 -5.221386 6.989665 
1 1 1   20   36    3 o   32.555   3.2012   10.988   1.4735   11.336   2.9921   10.651   2.9030   33.063   4.5249   32.047   4.5293 1.015743 6.402305 
1 1 1   20   36    4 o   37.058   4.2833   16.138   1.8659   19.814   3.0720   10.451   4.7524   44.017   3.4896   30.099   7.8237 13.91814 8.566655 
1 1 1   20   36    5 o   39.874   1.1807   16.007   0.6519   15.790   1.4715   16.180   1.1704   39.606   1.8577   40.143   1.4578 -0.5371742 2.361412 
1 1 1   20   36    6 o   11.312   3.5235  -0.1334   0.9487   0.0707   1.4100  -0.5530   2.9000   9.7105   4.1341   12.913   5.7071 -3.202367 7.047094 
1 1 1   20   36    7 o   47.859   1.5205   23.282   1.0116   21.633   2.2026   24.684   1.8708   46.227   2.3824   49.491   1.8901 -3.263649 3.041092 
1 1 1   20   36    8 o   36.367   1.8687   13.522   0.9234   12.896   2.1658   13.987   1.6097   35.535   3.0474   37.200   2.1636 -1.665024 3.737372 
1 1 1   20   36    9 o   17.102   3.3802   3.1133   0.8409   4.0427   1.9354   2.3992   1.4868   19.182   4.9958   15.022   4.5545 4.160496 6.760320 
1 1 1   20   36   10 o   12.580   3.2694   1.2877   0.7188   2.2641   1.9200   0.7035   1.1489   15.042   5.2172   10.119   3.9415 4.923131 6.538728 
1 1 1   20   36   11 o   17.097   3.3729   3.1735   0.9184   1.5022   1.9907   4.6049   1.7050   13.602   5.2126   20.592   4.2820 -6.989961 6.745840 
1 1 1   20   36   12 o   36.129   2.0220   13.273   0.9982   13.953   2.3839   12.783   1.7172   36.803   3.2387   35.455   2.4217 1.347885 4.043988 
1 1 1   20   36   13 o   21.260   2.9845   4.9526   0.8380   4.2701   2.0029   5.4436   1.4408   19.535   5.0798   22.984   3.1342 -3.449236 5.968904 
1 1 1   20   36   14 o   26.761   2.6363   7.4042   0.9871   8.9641   2.2180   6.1532   1.7787   29.251   3.7913   24.271   3.6642 4.979839 5.272577 
1 1 1   20   36   15 o   10.094   3.1362  -1.0958   0.9641  -4.1318   2.5068   0.8018   1.5667   8.8658   4.3253   11.322   4.5426 -2.455919 6.272427 
1 1 1   20   36   16 o   23.600   2.9639   6.1181   0.9476   7.1363   1.8186   5.0104   1.9784   26.104   3.4834   21.096   4.7962 5.008612 5.927710 
1 1 1   20   36   17 o   26.172   3.3061   7.7692   1.1618   5.5910   2.3931   9.8242   2.2579   21.883   5.4758   30.462   3.7061 -8.579006 6.612110 
1 1 1   20   36   18 o   37.359   2.3399   14.657   1.2337   16.119   2.5467   13.283   2.3931   39.197   3.2486   35.520   3.3686 3.676739 4.679849 
1 1 1   20   36   19 o   12.599   3.7623   0.7244   1.1420   0.6267   2.5283   0.8049   2.0828   12.906   5.5165   12.292   5.1175 0.6138802 7.524635 
1 1 1   20   36   20 o   30.799   2.5637   10.421   1.0560   12.309   1.9261   8.1285   2.3378   34.381   2.8012   27.217   4.2947 7.163363 5.127492 
1 1 1   20   36   21 o   10.646   3.6201  -3.0319   1.5165  -1.8954   2.4392  -4.8998   4.0090   9.9708   4.6927   11.321   5.5136 -1.350554 7.240292 
1 1 1   20   36   22 f   14.614   3.7131   2.3824   0.9830   2.0920   2.0828   2.6419   1.8616   14.132   5.3562   15.096   5.1439 -0.9636574 7.426203 
1 1 1   20   36   23 o   10.385   3.6163  -3.8301   1.5828  -3.1949   2.4238  -5.0258   4.5619   8.8977   4.3204   11.873   5.8005 -2.974826 7.232637 
1 1 1   20   36   24 o   17.706   4.0408   4.0204   1.1707   4.5404   2.1780   3.4161   2.5313   18.927   5.4548   16.484   5.9629 2.443048 8.081543 
1 1 1   20   36   25 f   15.546   3.9577   2.6841   1.2416   0.5222   2.6020   4.6571   2.3747   12.289   5.4218   18.803   5.7670 -6.514493 7.915435 
1 1 1   20   36   26 o   20.609   3.5253   5.3033   1.0179   4.1687   1.8770   6.6478   2.2241   18.122   5.0131   23.097   4.9577 -4.974546 7.050530 
1 1 1   20   37    0 o   68.613   2.8486   48.564   2.7599   49.923   5.4159   47.152   5.6279   69.663   3.8872   67.563   4.1649 2.100304 5.697134 
1 1 1   20   37    1 o   13.811   4.3220  -1.4471   1.7690   1.0936   3.3239  -4.3377   3.7816   15.646   6.4861   11.975   5.7141 3.670887 8.644073 
1 1 1   20   37    2 f   25.216   5.3344   7.2389   2.0547   7.7967   3.7325   6.5556   4.5711   26.212   6.9896   24.221   8.0603 1.990660 10.66883 
1 1 1   20   37    3 o   19.892   4.9771   3.8367   1.7783   5.8337   3.8615   2.1320   3.2963   22.900   7.4056   16.884   6.6516 6.016609 9.954227 
1 1 1   20   37    4 o   24.875   5.1830   7.0714   1.9377   7.4312   3.4222   6.6017   4.4667   25.608   6.6310   24.141   7.9677 1.467194 10.36606 
1 1 1   20   37    5 o   52.535   2.2833   28.092   1.0634   28.514   4.5742   27.964   1.3855   52.290   4.3739   52.780   1.3125 -0.4895096 4.566553 
1 1 1   20   37    6 o   34.452   1.5513   12.189   0.7022   11.124   1.7418   12.909   1.1766   33.088   2.6321   35.817   1.6425 -2.729034 3.102571 
1 1 1   20   37    7 o   34.645   1.5949   11.972   0.7503   13.256   1.8493   11.096   1.2626   36.124   2.5597   33.166   1.9034 2.957626 3.189895 
1 1 1   20   37    8 o   41.999   1.5690   18.043   0.8844   16.881   2.1197   18.874   1.5176   40.727   2.6023   43.271   1.7536 -2.544197 3.138010 
1 1 1   20   37    9 o   15.476   2.9980   2.6111   0.6807   1.8278   1.7326   3.1181   1.1213   13.842   4.9406   17.110   3.3974 -3.268427 5.995959 
1 1 1   20   37   10 o   21.623   2.8083   4.7049   0.8104   8.3620   2.0890   2.3869   1.3240   28.379   3.6805   14.867   4.2428 13.51175 5.616697 
1 1 1   20   37   11 o   14.555   3.5824   2.0993   0.8882   2.4822   2.0613   1.8094   1.5606   15.581   5.4056   13.529   4.7025 2.051932 7.164824 
1 1 1   20   37   12 o   13.155   4.1161  -0.1362   1.3643  -0.7219   2.1565   0.8724   3.7140   10.705   4.8128   15.606   6.6787 -4.901220 8.232183 
1 1 1   20   37   13 o   14.295   4.0714   0.9364   1.3496   2.4637   2.2057  -1.4715   3.4775   15.602   5.5739   12.987   5.9360 2.615182 8.142730 
1 1 1   20   37   14 o   14.532   4.2018   1.4168   1.2890   1.2810   2.0828   1.6374   3.3823   13.241   5.2649   15.822   6.5500 -2.581134 8.403663 
1 1 1   20   37   15 o   12.063   3.7453  -0.2524   1.2338   0.7526   2.0429  -1.7848   3.1150   12.256   5.0831   11.870   5.5018 0.3860703 7.490514 
1 1 1   20   37   16 o   11.136   3.5634  -0.7722   1.1097   0.4024   1.6097  -3.3792   3.5727   10.634   4.4669   11.638   5.5533 -1.003641 7.126872 
1 1 1   20   37   17 o   13.429   3.4405   1.2426   0.9227  -0.5683   1.6251   3.6219   2.1350   9.2244   4.1609   17.634   5.4805 -8.409896 6.881049 
1 1 1   20   37   18 o   14.215   3.8636   1.7667   1.0755   2.9522   2.5467   0.9001   1.8616   16.439   5.9776   11.991   4.8968 4.447972 7.727252 
1 1 1   20   37   19 f   22.701   3.4046   5.9002   1.0216   5.6771   2.5559   6.0488   1.7019   21.592   5.7959   23.811   3.5737 -2.219059 6.809147 
1 1 1   20   37   20 o   20.935   3.5617   5.2529   1.1165   7.1332   2.1320   3.1857   2.3439   25.424   4.1928   16.446   5.7587 8.978453 7.123330 
1 1 1   20   37   21 o   19.255   4.0280   4.6480   1.2061   3.6895   2.6481   5.4497   2.2149   17.304   6.1147   21.206   5.2448 -3.901661 8.055943 
1 1 1   20   37   22 o   15.590   4.0585   2.8970   1.1776   2.9000   2.2610   2.8938   2.4576   15.562   5.6349   15.617   5.8425 -0.5574989E-01 8.117074 
1 1 1   20   37   23 o   18.807   4.0641   4.4868   1.1537   4.6080   2.9338   4.4083   1.9016   18.570   6.4483   19.044   4.9483 -0.4746208 8.128145 
1 1 1   20   37   24 o   18.131   3.7020   4.1070   0.9943   4.9306   2.2118   3.4345   1.8063   19.618   5.4472   16.644   5.0148 2.973507 7.404099 
1 1 1   20   37   25 o   17.687   4.0159   3.7619   1.2488   1.0260   2.1934   7.3789   2.9000   12.168   5.1676   23.206   6.1487 -11.03802 8.031809 
1 1 1   20   38    0 o   30.302   5.2824   10.548   2.2680   7.5264   4.1564   14.177   4.9920   25.496   7.5920   35.108   7.3468 -9.611609 10.56474 
1 1 1   20   38    1 o   66.398   2.9375   45.812   2.7567   45.045   5.5849   46.559   5.4436   65.795   4.2441   67.002   4.0623 -1.206482 5.874934 
1 1 1   20   38    2 o   21.825   4.6489   4.7986   1.7208   9.1791   3.8216   1.2104   3.1304   28.316   6.8193   15.334   6.3204 12.98239 9.297866 
1 1 1   20   38    3 o   41.187   3.7771   18.179   2.1240   18.785   3.7509   17.388   4.8968   42.386   4.4247   39.988   6.1228 2.397766 7.554266 
1 1 1   20   38    4 o   18.999   4.7587   3.4836   1.6863   5.0196   2.9737   1.4715   3.8953   21.165   6.4459   16.832   7.0024 4.332653 9.517494 
1 1 1   20   38    5 o   28.323   4.2907   9.0348   1.6996   10.958   3.2993   6.9919   3.5051   32.053   5.1467   24.593   6.8666 7.459854 8.581314 
1 1 1   20   38    6 o   42.221   1.2406   18.162   0.7289   15.633   1.5268   20.472   1.3947   39.341   1.9405   45.101   1.5462 -5.760513 2.481134 
1 1 1   20   38    7 o   12.802   2.8393   1.6590   0.5394   1.9354   1.4377   1.4930   0.8632   13.719   4.5204   11.885   3.4370 1.834332 5.678613 
1 1 1   20   38    8 o   30.250   1.7550   8.9458   0.7218   11.975   1.8371   6.9857   1.1889   34.259   2.6812   26.241   2.2653 8.017395 3.509996 
1 1 1   20   38    9 o   11.347   3.1247   0.8911   0.7087   1.3793   1.6466   0.5222   1.2442   12.724   4.7779   9.9704   4.0283 2.753977 6.249421 
1 1 1   20   38   10 f   15.765   3.1224   2.5822   0.7205   3.9905   1.7541   1.6005   1.2227   18.988   4.6498   12.542   4.1686 6.445485 6.244881 
1 1 1   20   38   11 o   15.209   3.1325   2.2762   0.7414   4.2793   1.8278   0.9093   1.2472   19.617   4.7111   10.801   4.1298 8.815658 6.264980 
1 1 1   20   38   12 o   39.738   1.6427   16.034   0.9177   16.945   1.9876   15.252   1.7050   40.746   2.4390   38.730   2.2011 2.015877 3.285322 
1 1 1   20   38   13 o   42.712   1.7043   18.567   1.0253   21.178   2.1842   16.257   1.9323   45.536   2.3983   39.887   2.4222 5.648327 3.408653 
1 1 1   20   38   14 o   27.966   2.9046   8.3523   1.1477   8.6630   2.3716   8.0609   2.2241   28.443   4.1690   27.490   4.0454 0.9530487 5.809108 
1 1 1   20   38   15 o   12.255   3.9137  -0.6164   1.3944  -0.1905   2.3224  -1.2564   3.4898   11.563   5.1094   12.947   5.9297 -1.383833 7.827345 
1 1 1   20   38   16 o   17.355   3.7049   3.3904   0.9817   4.7278   2.2702   2.3716   1.7295   19.984   5.5067   14.727   4.9580 5.257583 7.409811 
1 1 1   20   38   17 o   15.864   3.7454   2.8084   0.9906   2.4822   2.2026   3.0751   1.8002   15.325   5.5605   16.403   5.0192 -1.077221 7.490793 
1 1 1   20   38   18 o   10.975   3.7200  -2.4687   1.4573  -2.3132   2.2917  -2.7402   4.0028   9.3526   4.4593   12.598   5.9554 -3.245155 7.439908 
1 1 1   20   38   19 o   31.529   3.1303   11.155   1.2984   16.245   2.8692   6.9489   2.3716   38.773   3.7000   24.285   5.0503 14.48791 6.260606 
1 1 1   20   38   20 o   32.984   2.2130   11.279   1.0098   14.340   2.4084   9.0685   1.7388   36.651   3.2857   29.318   2.9653 7.332342 4.425923 
1 1 1   20   38   21 o   16.996   4.2209   3.6481   1.2602   4.2209   2.6143   3.1150   2.4330   17.995   6.0956   15.998   5.8402 1.996814 8.441825 
1 1 1   20   38   22 o   12.943   3.8120   0.9584   1.2221  -0.5437   2.7310   2.1750   2.2118   11.615   5.2928   14.271   5.4874 -2.656378 7.623982 
1 1 1   20   38   23 o   14.305   4.2768   1.2340   1.6220   3.0751   2.6665  -1.6251   4.1411   15.794   6.0386   12.816   6.0580 2.978086 8.553635 
1 1 1   20   38   24 o   12.115   3.7229   0.7393   1.1870   0.7096   2.4115   0.7680   2.3378   12.137   5.2904   12.093   5.2393 0.4411316E-01 7.445712 
1 1 1   20   39    0 o   44.737   3.6399   21.259   2.2735   20.506   4.1288   22.183   5.0596   44.097   4.6814   45.377   5.5750 -1.280251 7.279870 
1 1 1   20   39    1 o   31.152   4.7456   11.595   2.2105   18.156   4.2486   4.4790   4.6080   41.240   5.1510   21.065   7.9719 20.17512 9.491242 
1 1 1   20   39    2 o   38.488   3.3284   15.755   1.7888   18.905   3.6465   12.721   3.5113   42.464   4.2936   34.513   5.0869 7.950951 6.656706 
1 1 1   20   39    3 o   40.781   4.2090   18.790   2.2584   22.595   4.2639   14.506   4.8015   46.214   4.6133   35.349   7.0413 10.86503 8.417990 
1 1 1   20   39    4 o   32.778   4.5061   12.016   2.0373   8.8289   3.7079   15.904   4.5220   27.506   6.7756   38.050   5.9422 -10.54380 9.012145 
1 1 1   20   39    5 o   20.270   5.0970   4.3685   1.8708   3.0536   3.7202   5.6986   3.7632   18.320   7.1015   22.220   7.3134 -3.899929 10.19395 
1 1 1   20   39    6 o   22.151   5.2308   5.5229   1.8950   4.1165   3.3239   7.3882   4.4083   19.519   6.8554   24.783   7.9024 -5.263721 10.46161 
1 1 1   20   39    7 o   17.553   2.6007   3.4038   0.5858   2.6266   1.5299   3.8861   0.9492   15.563   4.5997   19.544   2.4285 -3.980706 5.201461 
1 1 1   20   39    8 o   14.265   2.9272   1.5381   0.8465  -2.8662   2.5313   3.7509   1.2718   9.7976   4.6750   18.733   3.5240 -8.935714 5.854419 
1 1 1   20   39    9 o   25.359   2.3632   6.6281   0.8271   6.9673   1.9200   6.3713   1.4531   25.820   3.7180   24.898   2.9180 0.9219933 4.726318 
1 1 1   20   39   10 o   42.477   1.7038   18.095   0.9871   20.435   2.4177   16.481   1.6681   44.651   2.7073   40.304   2.0694 4.346581 3.407631 
1 1 1   20   39   11 o   30.542   2.3261   9.6152   0.9882   10.448   2.2579   8.9672   1.7572   31.606   3.5720   29.478   2.9805 2.128044 4.652148 
1 1 1   20   39   12 o   26.534   2.5068   7.3194   0.9055   7.8090   2.1873   6.9734   1.5452   27.103   4.0351   25.966   2.9755 1.137144 5.013557 
1 1 1   20   39   13 o   12.232   2.9730   0.3496   0.8522  -2.8754   1.8309   3.1580   1.5944   7.7174   3.7497   16.748   4.6148 -9.030231 5.946095 
1 1 1   20   39   14 o   16.239   3.4493   2.9086   0.9233   1.4623   1.9200   4.2486   1.7787   13.125   5.0988   19.354   4.6469 -6.229289 6.898658 
1 1 1   20   39   15 o   13.394   4.1812   0.1665   1.5189   0.6820   2.5713  -0.5775   3.7110   13.039   5.5679   13.748   6.2394 -0.7088737 8.362497 
1 1 1   20   39   16 o   20.657   3.9189   4.9483   1.1450   6.3099   2.7126   3.9537   1.9814   22.887   5.8922   18.426   5.1686 4.460566 7.837853 
1 1 1   20   39   17 o   15.290   4.0055   2.4844   1.1592   2.1197   2.3962   2.8262   2.2456   14.721   5.7008   15.859   5.6282 -1.137487 8.011031 
1 1 1   20   39   18 o   14.043   3.8071   1.9677   1.0621   1.9415   2.1320   1.9937   2.1166   14.003   5.3867   14.083   5.3813 -0.8008003E-01 7.614135 
1 1 1   20   39   19 o   15.380   4.0065   2.6261   1.1342   3.3823   2.5743   2.0306   2.0275   16.767   6.0185   13.993   5.2901 2.774299 8.012985 
1 1 1   20   39   20 o   26.125   3.5206   8.2031   1.2609   11.111   2.6388   5.5419   2.4146   31.397   4.2023   20.853   5.6496 10.54450 7.041178 
1 1 1   20   39   21 o   15.843   3.9663   2.9451   1.1341   1.9630   2.2026   3.9875   2.3378   13.920   5.4502   17.765   5.7638 -3.845116 7.932631 
1 1 1   20   39   22 o   10.501   3.5973  -2.9635   1.5209  -3.8154   2.5682  -1.7265   3.7294   8.8092   4.3150   12.192   5.7570 -3.382840 7.194612 
1 1 1   20   39   23 o   11.154   3.4360   0.2779   1.0433   1.0414   1.8924  -0.6605   2.3255   11.786   4.8904   10.521   4.8277 1.264900 6.871918 
1 1 1   20   40    0 o   28.564   4.4554   8.6153   1.5542   6.7645   2.3101   12.420   4.7493   24.857   4.8189   32.272   7.4953 -7.415003 8.910739 
1 1 1   20   40    1 o   15.561   4.2636   1.9851   1.3178   1.5053   2.3531   2.5958   2.9952   14.247   5.6178   16.875   6.4151 -2.627772 8.527213 
1 1 1   20   40    2 o   36.802   4.3031   15.415   2.0595   17.114   3.6311   13.188   4.7585   40.226   4.5134   33.378   7.3277 6.847637 8.606115 
1 1 1   20   40    3 o   14.662   4.5625  -0.7522   1.7772  -2.9798   2.9706   2.5651   4.4237   10.842   5.1278   18.482   7.5480 -7.640121 9.125055 
1 1 1   20   40    4 o   37.049   3.0414   14.536   1.5654   15.148   2.8785   13.806   3.4314   38.128   3.7747   35.970   4.7699 2.158600 6.082769 
1 1 1   20   40    5 o   16.428   4.6332   1.3386   1.7284   3.4437   2.6327  -2.6849   5.0319   17.882   6.1171   14.973   6.9604 2.908860 9.266338 
1 1 1   20   40    6 o   24.527   4.7419   7.2069   1.7204   8.4634   2.8355   5.2685   4.3745   27.508   5.3445   21.545   7.8344 5.962811 9.483776 
1 1 1   20   40    7 o   24.090   4.1809   5.1184   0.7522   4.2639   0.8940   9.6522   4.7432   20.490   2.1815   27.690   8.0722 -7.200825 8.361818 
1 1 1   20   40    8 o   20.665   2.4224   4.4184   0.6644   5.0719   1.6374   3.9721   1.1182   21.668   3.9223   19.661   2.8438 2.007654 4.844734 
1 1 1   20   40    9 o   13.042   2.8530   1.6582   0.6590   0.1475   1.6374   2.6757   1.1028   10.375   4.4372   15.710   3.5874 -5.334415 5.705991 
1 1 1   20   40   10 o   15.824   3.0270   2.7221   0.7983   0.6113   1.8616   4.3069   1.3978   11.659   4.8449   19.989   3.6303 -8.330050 6.054064 
1 1 1   20   40   11 o   43.194   1.7368   18.779   1.0245   21.436   2.5068   16.942   1.7326   45.601   2.7485   40.787   2.1240 4.814682 3.473581 
1 1 1   20   40   12 o   25.596   2.8773   6.9234   0.9986   9.2191   2.3685   5.2500   1.7265   29.350   4.0350   21.843   4.1030 7.506334 5.754630 
1 1 1   20   40   13 o   32.694   2.4373   11.305   1.1040   14.656   2.3378   8.3067   2.0920   37.454   3.1209   27.934   3.7445 9.519457 4.874592 
1 1 1   20   40   14 o   21.312   3.7088   5.3339   1.1114   4.9091   2.3439   5.7170   2.1135   20.304   5.5956   22.320   4.8694 -2.016418 7.417680 
1 1 1   20   40   15 o   18.840   3.5369   4.0581   1.0066   6.0549   2.1504   2.3009   1.8924   23.009   4.8272   14.672   5.1707 8.337029 7.073706 
1 1 1   20   40   16 o   12.590   3.7209   0.8842   1.0952   0.2796   2.6665   1.3056   1.8586   12.606   5.5283   12.574   4.9817 0.3149223E-01 7.441782 
1 1 1   20   40   17 o   10.886   3.4616  -0.3719   1.0898  -0.9277   2.6665   0.0123   1.8432   11.306   5.1802   10.466   4.5930 0.8399639 6.923174 
1 1 1   20   40   18 o   17.830   4.6669   3.6330   1.7230   5.5081   2.9338   0.9646   4.1748   20.495   6.4353   15.165   6.7606 5.329708 9.333735 
1 1 1   20   40   19 o   9.9537   3.2227  -0.6584   0.9771  -1.1366   1.6804   0.0061   2.3347   8.5411   3.9903   11.366   5.0617 -2.825270 6.445390 
1 1 1   20   40   20 o   15.087   4.2059   0.7850   1.6699   4.8722   2.9368  -4.6019   3.8707   19.127   6.4607   11.047   5.3868 8.079574 8.411839 
1 1 1   20   40   21 o   14.219   3.7240   2.3059   0.9756   2.6573   2.2641   2.0398   1.7142   14.968   5.6061   13.470   4.9036 1.497286 7.448036 
1 1 1   20   40   22 o   13.846   3.8415   1.2482   1.2987  -1.8647   2.8754   3.8123   2.3685   10.633   5.0364   17.059   5.8020 -6.426352 7.683050 
1 1 1   20   41    0 o   34.189   4.7853   14.446   2.2440   20.558   4.1779   7.3544   4.8476   43.847   4.7642   24.530   8.3005 19.31670 9.570604 
1 1 1   20   41    1 o   42.360   3.2312   18.822   1.9094   22.899   4.3745   15.664   3.3884   46.280   4.7262   38.439   4.4075 7.840420 6.462386 
1 1 1   20   41    2 o   13.056   4.3186  -2.9662   2.0018  -4.2240   3.9506  -1.6742   4.0581   12.128   5.7997   13.984   6.4003 -1.856441 8.637158 
1 1 1   20   41    3 o   27.594   5.1050   9.3455   2.1377   12.564   4.0520   5.7508   4.5251   32.979   6.3707   22.209   7.9786 10.76979 10.20999 
1 1 1   20   41    4 o   19.125   5.1685   3.5462   2.0035   4.8015   3.6495   2.0183   4.4421   20.530   7.1860   17.719   7.4307 2.811152 10.33704 
1 1 1   20   41    5 o   26.735   5.5503   8.6453   2.2624   5.3545   3.9598   13.031   5.2777   21.401   7.4858   32.069   8.1969 -10.66781 11.10069 
1 1 1   20   41    6 o   17.001   4.8219   2.3102   1.7917   1.3363   3.8062   3.1764   3.3853   16.120   6.8247   17.882   6.8137 -1.762342 9.643786 
1 1 1   20   41    7 o   15.531   4.9108  -0.2548   2.1747  -1.2442   3.9260   0.9738   4.8753   13.935   6.3490   17.128   7.4935 -3.192586 9.821510 
1 1 1   20   41    8 o   21.717   4.5124   5.0007   1.0263   4.9398   1.2626   5.2654   5.4835   21.882   2.8850   21.552   8.5511 0.3304214 9.024709 
1 1 1   20   41    9 o   15.955   3.9916   2.6755   1.1199   2.9307   1.9292   2.3224   2.6696   16.228   5.2331   15.683   6.0288 0.5445232 7.983262 
1 1 1   20   41   10 o   38.845   1.9068   15.396   1.0017   16.537   2.4668   14.617   1.6865   39.858   3.0945   37.832   2.2290 2.025875 3.813673 
1 1 1   20   41   11 o   18.458   3.3373   3.8338   0.8821   5.0811   1.9292   2.7832   1.6251   21.180   4.6793   15.735   4.7597 5.445214 6.674686 
1 1 1   20   41   12 f   12.642   3.8674   0.0784   1.2761   1.3394   1.9722  -2.2333   3.6157   12.938   5.1299   12.347   5.7890 0.5901508 7.734864 
1 1 1   20   41   13 o   12.940   3.8567   0.6129   1.2437   1.6742   2.3194  -0.6144   2.6819   14.047   5.5652   11.833   5.3410 2.214188 7.713438 
1 1 1   20   41   14 o   22.707   3.4273   6.2929   1.0241   3.9322   2.6450   7.7844   1.6712   18.151   6.1313   27.263   3.0649 -9.112261 6.854691 
1 1 1   20   41   15 o   18.895   3.9503   4.1884   1.0718   5.4190   2.7863   3.4191   1.7418   20.707   6.2262   17.082   4.8636 3.624910 7.900609 
1 1 1   20   41   16 o   18.751   3.8400   4.2250   1.1808   2.0398   2.4023   6.3375   2.3224   14.449   5.6829   23.052   5.1660 -8.603280 7.680084 
1 1 1   20   41   17 o   11.754   3.6137   0.2328   1.1395  -0.8325   2.6819   1.0199   1.9814   11.344   5.1966   12.164   5.0230 -0.8193254 7.227400 
1 1 1   20   41   18 o   22.441   3.9645   6.4175   1.2500   5.8737   2.8539   6.8413   2.2241   20.918   6.3036   23.964   4.8099 -3.046015 7.929079 
1 1 1   20   41   19 o   22.583   3.6607   6.1830   1.1418   7.1516   2.4668   5.3483   2.1258   24.218   5.2411   20.947   5.1121 3.270670 7.321395 
1 1 1   20   41   20 o   11.137   3.5271  -0.3133   1.1865  -1.7510   2.7464   0.7803   2.0890   10.501   4.9533   11.773   5.0226 -1.271356 7.054217 
1 1 1   20   41   21 o   21.230   4.4311   6.2166   1.4584   7.8274   2.9860   4.6787   2.8508   24.075   6.1726   18.385   6.3592 5.689516 8.862258 
1 1 1   20   41   22 o   17.504   4.3002   4.1104   1.4397   1.7418   2.9583   6.3560   2.8047   13.832   5.9414   21.177   6.2182 -7.345453 8.600410 
1 1 1   20   42    0 o   22.267   4.5307   4.3130   2.1401   11.007   3.7171  -4.7708   5.0442   30.810   6.2501   13.724   6.5608 17.08596 9.061335 
1 1 1   20   42    1 o   37.625   4.4905   15.958   2.2632   9.8949   3.9537   24.075   5.2931   28.683   6.9541   46.566   5.6834 -17.88293 8.981089 
1 1 1   20   42    2 o   17.549   5.0928   1.9677   2.0379  -0.1567   3.6403   4.6694   4.6295   14.396   6.3743   20.701   7.9446 -6.305115 10.18568 
1 1 1   20   42    3 o   16.749   4.8398   1.1737   1.8942   5.1149   4.3561  -1.8586   3.3515   21.105   7.8016   12.393   5.7299 8.712304 9.679671 
1 1 1   20   42    4 o   16.221   4.7218   1.8979   1.5784   1.4285   2.4392   2.7587   4.4728   14.095   5.6628   18.347   7.5575 -4.252062 9.443672 
1 1 1   20   42    5 o   12.876   4.2683  -1.8952   1.6984  -0.5837   2.4730  -4.7708   5.4221   11.565   5.1781   14.187   6.7867 -2.621607 8.536510 
1 1 1   20   42    6 o   13.349   4.1898  -0.4434   1.5001   1.0875   2.1842  -3.8001   4.7892   13.055   5.3131   13.642   6.4799 -0.5869102 8.379637 
1 1 1   20   42    7 o   21.495   4.1244   5.3726   1.5336   8.8228   2.7648   1.0752   3.4437   27.897   5.1488   15.094   6.4445 12.80305 8.248701 
1 1 1   20   42    8 o   15.660   4.8121   0.7169   1.6246  -1.1643   2.3562   4.8937   5.2316   10.622   4.8679   20.697   8.3023 -10.07508 9.624217 
1 1 1   20   42    9 f   18.035   4.1149   3.2701   1.1666   4.4790   1.4930  -1.0506   5.3361   20.237   3.8282   15.834   7.2853 4.402993 8.229888 
1 1 1   20   42   10 o   16.727   2.8316   3.0847   0.8065   0.2611   1.8125   5.3483   1.4531   10.875   4.6603   22.578   3.2178 -11.70307 5.663284 
1 1 1   20   42   11 o   15.529   3.2071   2.6753   0.8025   1.0291   2.2211   3.6065   1.2564   12.885   5.3192   18.173   3.5845 -5.288698 6.414253 
1 1 1   20   42   12 o   24.549   2.9911   6.4081   0.9892   9.0962   2.4177   4.5466   1.6742   28.970   4.1726   20.127   4.2867 8.843132 5.982177 
1 1 1   20   42   13 o   25.817   2.6182   7.1005   0.9398   7.7138   2.1473   6.6232   1.6712   26.637   4.0307   24.997   3.3427 1.639866 5.236395 
1 1 1   20   42   14 o   19.878   3.2758   4.6118   0.9175   3.7202   2.0920   5.3084   1.6343   17.578   5.4173   22.178   3.6845 -4.599428 6.551569 
1 1 1   20   42   15 o   30.353   2.9973   10.147   1.2780   11.760   2.8017   8.7951   2.3501   32.502   4.3099   28.203   4.1664 4.299694 5.994532 
1 1 1   20   42   16 o   13.511   3.8866   1.5652   1.1443   1.3793   2.7740   1.6957   1.9476   13.813   5.8360   13.209   5.1346 0.6034842 7.773263 
1 1 1   20   42   17 o   13.952   3.4537   1.6380   0.9832  -0.6420   1.8647   4.1810   2.0797   9.5928   4.3720   18.310   5.3476 -8.717561 6.907313 
1 1 1   20   42   18 o   17.437   4.0019   3.7680   1.1068   4.6787   2.5743   3.0812   1.9415   18.939   6.0389   15.935   5.2530 3.003971 8.003883 
1 1 1   20   42   19 o   11.353   3.5303  -0.7180   1.2360  -3.6680   2.6665   1.8309   2.3040   9.0939   4.4410   13.611   5.4890 -4.517319 7.060570 
1 1 1   20   42   20 o   13.520   3.8584   1.7050   1.1717   2.5559   2.2118   0.7465   2.4914   14.702   5.5342   12.339   5.3779 2.362960 7.716827 
1 1 1   20   42   21 o   21.464   4.2317   6.3471   1.4383   9.8058   3.1058   3.3638   2.6788   27.030   5.9079   15.899   6.0602 11.13027 8.463423 
1 1 1   20   43    0 o   16.433   4.7629   2.0298   1.6903   1.4346   2.8262   2.9153   4.2056   14.693   6.0223   18.174   7.3804 -3.480466 9.525702 
1 1 1   20   43    1 f   24.133   4.2745   6.8184   1.8724   11.363   2.9768  -0.8878   5.0473   32.426   4.5901   15.840   7.2122 16.58539 8.549011 
1 1 1   20   43    2 o   21.260   5.1424   5.3163   1.8433   5.8952   2.8692   4.2762   5.1548   22.246   6.2130   20.274   8.1960 1.972115 10.28477 
1 1 1   20   43    3 o   19.215   5.2024   3.0844   2.2573   6.4573   3.9107  -1.5206   5.3391   22.698   7.4553   15.732   7.2578 6.965950 10.40471 
1 1 1   20   43    4 o   18.428   5.3583   2.9726   2.2621   3.8615   3.9905   1.8094   5.2224   18.944   7.3526   17.912   7.7965 1.032253 10.71663 
1 1 1   20   43    5 o   26.861   4.9856   9.0488   1.9191   9.4679   3.8646   8.6354   3.8123   27.532   7.0006   26.190   7.1005 1.341578 9.971191 
1 1 1   20   43    6 o   21.322   5.8084   5.2532   2.4313   2.6849   4.1687   8.8474   5.8337   17.612   7.2801   25.031   9.0525 -7.419271 11.61672 
1 1 1   20   43    7 o   16.498   5.1636   1.0083   2.2988   0.8663   3.8891   1.2134   5.6218   15.374   6.7099   17.621   7.8504 -2.246252 10.32725 
1 1 1   20   43    8 o   21.338   5.1682   5.6579   1.9782   8.1377   3.9875   3.2164   3.9260   24.864   7.4426   17.813   7.1727 7.051859 10.33635 
1 1 1   20   43    9 o   11.771   3.7492  -0.9153   1.0950   0.9738   1.3670  -8.5186   5.5019   11.075   4.3024   12.467   6.1413 -1.392385 7.498438 
1 1 1   20   43   10 f   27.703   4.6509   8.5097   1.2517   7.5786   1.6189   11.683   5.5173   26.956   3.0029   28.450   8.8037 -1.493559 9.301738 
1 1 1   20   43   11 o   10.733   3.6188  -2.1048   1.3244  -1.1213   1.9661  -4.1349   4.0581   9.5406   4.4025   11.925   5.7446 -2.384242 7.237571 
1 1 1   20   43   12 o   20.652   3.5499   4.8963   1.0289   7.2653   2.4238   3.1488   1.7879   24.908   5.0416   16.397   4.9990 8.511116 7.099864 
1 1 1   20   43   13 o   18.106   3.6169   3.4696   1.0298   7.2991   2.6296   1.0045   1.6927   24.544   5.4948   11.667   4.7049 12.87701 7.233881 
1 1 1   20   43   14 o   15.676   3.7108   2.7878   1.0118   1.5944   2.6327   3.5328   1.6435   14.013   5.7885   17.339   4.6447 -3.326171 7.421598 
1 1 1   20   43   15 o   16.765   3.6652   3.4204   0.9760   4.2547   1.9784   2.6081   1.9261   18.612   5.1458   14.918   5.2206 3.693842 7.330361 
1 1 1   20   43   16 o   22.165   3.7161   5.6921   1.0982   8.7460   2.9030   3.8339   1.7664   26.479   5.6485   17.852   4.8302 8.626472 7.432130 
1 1 1   20   43   17 o   11.436   3.8781  -2.1255   1.5887  -2.9245   2.5682  -0.8294   4.1656   9.3759   4.5292   13.496   6.2964 -4.120040 7.756207 
1 1 1   20   43   18 o   16.176   3.9685   2.1244   1.4808   5.1395   2.1473  -4.5742   4.7708   20.189   5.2643   12.163   5.9399 8.026414 7.936903 
1 1 1   20   43   19 o   17.707   4.0824   3.5040   1.3929   7.8582   3.0566  -0.1413   2.5590   23.941   6.2984   11.472   5.1956 12.46943 8.164812 
1 1 1   20   44    0 o   13.820   4.4528  -0.9798   1.9240  -0.4547   3.9168  -1.4868   3.7816   14.334   6.4631   13.306   6.1268 1.027988 8.905588 
1 1 1   20   44    1 o   15.895   5.0532   0.1578   2.2963  -0.1905   3.9475   0.6420   5.4897   14.590   6.5370   17.200   7.7076 -2.610024 10.10639 
1 1 1   20   44    2 o   14.710   4.5970  -0.0206   1.9206   1.7172   3.8738  -1.7295   3.8093   16.262   6.8849   13.158   6.0932 3.103627 9.193972 
1 1 1   20   44    3 o   20.878   5.3980   2.6071   2.4529  -4.5558   4.2056   12.632   5.8859   12.128   5.8437   29.628   9.0778 -17.50027 10.79609 
1 1 1   20   44    4 o   23.171   5.4945   6.8050   2.0750   4.5343   3.5236   10.058   5.0473   19.467   7.0359   26.876   8.4413 -7.408663 10.98905 
1 1 1   20   44    5 o   33.480   5.3456   15.149   2.5939   19.593   4.7524   9.8089   5.7108   41.117   5.7791   25.844   8.9945 15.27349 10.69110 
1 1 1   20   44    6 o   15.472   4.5480   1.7689   1.6389   2.0920   2.9768   1.3732   3.6465   15.487   6.2417   15.457   6.6165 0.2941895E-01 9.095967 
1 1 1   20   44    7 o   28.646   5.3689   10.674   2.0691   10.328   3.1703   11.323   5.9566   29.747   5.5355   27.546   9.2011 2.201321 10.73788 
1 1 1   20   44    8 o   28.944   5.8845   11.741   2.5563   12.365   4.5281   10.933   5.8706   30.835   7.4211   27.052   9.1345 3.783203 11.76908 
1 1 1   20   44    9 o   25.201   5.1275   8.4059   2.2805   2.7863   4.8046   13.483   4.3407   17.816   7.6095   32.585   6.8747 -14.76922 10.25505 
1 1 1   20   44   10 o   13.319   3.9754   0.2507   1.2149   1.9476   1.5698  -5.5572   5.3729   13.479   4.7134   13.159   6.4031 0.3193254 7.950834 
1 1 1   20   44   11 o   13.845   4.6395  -0.3998   1.6602  -0.7404   2.2333   0.5868   6.4696   10.531   4.7955   17.159   7.9438 -6.627707 9.279085 
1 1 1   20   44   12 o   12.677   3.8065  -0.3149   1.3423   2.0920   1.9999  -5.2285   4.0827   14.110   5.2720   11.245   5.4923 2.864835 7.613093 
1 1 1   20   44   13 o   13.422   4.0117   0.5396   1.3773   2.2272   2.0337  -3.0013   4.2670   14.304   5.3219   12.541   6.0044 1.762688 8.023436 
1 1 1   20   44   14 o   25.179   3.0832   6.9371   1.0263   9.5170   2.7156   5.3699   1.6497   28.611   4.7458   21.748   3.9374 6.863741 6.166476 
1 1 1   20   44   15 o   27.246   3.0659   8.1698   1.1372   9.8949   2.8293   7.0103   1.9016   29.206   4.8436   25.286   3.7601 3.920433 6.131824 
1 1 1   20   44   16 o   11.986   3.6154   0.8111   1.0788   0.5407   2.0582   1.1090   2.2671   11.420   4.9316   12.551   5.2881 -1.130673 7.230770 
1 1 1   20   44   17 o   12.167   3.7876   0.4613   1.2522  -0.2519   3.1058   0.9431   2.0982   12.326   5.6242   12.008   5.0745 0.3180714 7.575130 
1 1 1   20   44   18 o   11.740   3.9479  -1.9355   1.7797  -2.3808   3.3239  -1.4223   3.8308   11.064   5.2977   12.417   5.8549 -1.353573 7.895881 
1 1 1   20   45    0 o   32.752   5.8145   14.789   2.7085   16.223   4.9736   13.074   5.9474   35.770   7.2051   29.734   9.1281 6.036518 11.62908 
1 1 1   20   45    1 o   28.271   5.8769   11.270   2.5536   12.220   4.3745   9.9379   6.1348   30.868   7.2093   25.673   9.2834 5.194906 11.75389 
1 1 1   20   45    2 o   15.920   4.8064   0.1081   2.0102   5.3514   4.6694  -3.8554   3.5297   20.659   7.9668   11.181   5.3792 9.477586 9.612784 
1 1 1   20   45    3 o   14.625   4.6913  -0.0264   1.8708   0.2611   2.8201  -0.5929   5.5572   13.017   5.6972   16.233   7.4548 -3.216236 9.382546 
1 1 1   20   45    4 o   20.607   5.3029   5.2682   1.9597   4.6019   3.4099   6.1686   4.6080   19.482   6.9333   21.732   8.0258 -2.250166 10.60589 
1 1 1   20   45    5 o   22.378   5.3287   5.7362   2.4867   10.460   4.2609  -0.8847   5.9720   28.264   7.4367   16.492   7.6339 11.77240 10.65744 
1 1 1   20   45    6 o   27.551   6.1676   11.134   2.7018   11.437   5.0350   10.783   5.8307   28.454   8.3239   26.647   9.1033 1.807365 12.33526 
1 1 1   20   45    7 o   17.275   5.1193   2.7866   2.1043   2.5528   4.4636   2.9952   3.9813   17.231   7.3464   17.319   7.1315 -0.8806610E-01 10.23853 
1 1 1   20   45    8 o   29.226   5.9047   12.394   2.5395   10.691   4.6172   14.475   5.6433   27.384   7.9584   31.069   8.7251 -3.684996 11.80949 
1 1 1   20   45    9 o   24.384   5.7240   8.7863   2.6082   11.984   4.5926   4.5834   6.0365   29.234   7.7341   19.533   8.4404 9.700897 11.44795 
1 1 1   20   45   10 o   11.930   3.8106   0.1031   1.0378   0.6574   1.3609  -1.6773   4.3715   10.284   4.1910   13.577   6.3653 -3.292548 7.621130 
1 1 1   20   45   11 o   15.744   4.1390   2.4630   1.2470   3.3884   1.7603   0.2150   4.2762   16.849   4.9194   14.638   6.6578 2.210838 8.278081 
1 1 1   20   45   12 o   19.629   5.2700   4.1430   1.3847   1.6097   1.7879   12.844   6.1409   12.774   4.9290   26.484   9.3165 -13.71047 10.54000 
1 1 1   20   45   13 o   14.783   3.6715   2.4987   0.9677   1.8924   2.2272   2.9645   1.7111   13.824   5.4608   15.743   4.9090 -1.919291 7.342942 
1 1 1   20   45   14 o   18.138   3.8064   4.1221   1.0658   3.3823   2.2211   4.8046   2.0490   16.509   5.6185   19.768   5.1368 -3.258223 7.612778 
1 1 1   20   45   15 o   13.877   3.8886   1.7420   1.0877   3.8891   2.8232   0.3963   1.7695   17.146   6.2879   10.609   4.5767 6.537188 7.777140 
1 1 1   20   45   16 o   13.216   3.8034   0.7933   1.1320   4.3100   2.9338  -1.4162   1.8432   17.762   6.4200   8.6692   4.0799 9.092753 7.606733 
1 1 1   20   45   17 o   12.944   3.8507   1.3155   1.2174   1.9630   2.2856   0.5775   2.6051   13.653   5.4831   12.235   5.4080 1.418742 7.701337 
1 1 1   20   46    0 o   24.463   5.3882   7.9326   2.3816   11.649   4.2547   3.2072   5.4098   30.119   7.1588   18.806   8.0548 11.31327 10.77632 
1 1 1   20   46    1 o   23.912   5.5082   7.6981   2.3532   10.540   4.2547   4.1810   5.2654   28.280   7.4269   19.544   8.1366 8.735451 11.01650 
1 1 1   20   46    2 o   16.846   5.1768   1.0385   1.9370  -1.9876   2.8508   7.4527   6.0426   10.941   5.1314   22.752   8.9926 -11.81137 10.35361 
1 1 1   20   46    3 o   19.033   5.6101   3.9140   2.4792   2.4791   4.4759   5.6955   5.5572   17.221   7.3497   20.845   8.4778 -3.624069 11.22012 
1 1 1   20   46    4 o   26.523   5.3092   9.7451   2.5637   15.716   4.7217   2.6511   5.6095   34.933   7.0051   18.112   7.9799 16.82078 10.61841 
1 1 1   20   46    5 o   15.651   4.9461   0.5872   2.2608   2.8078   4.7401  -1.4377   4.3223   17.521   7.5234   13.780   6.4231 3.741323 9.892289 
1 1 1   20   46    6 f   24.486   5.4721   8.5698   2.4759   12.423   4.4114   3.6403   5.6433   30.308   7.3441   18.665   8.1142 11.64304 10.94422 
1 1 1   20   46    7 o   29.543   5.2685   12.349   2.2420   13.630   3.5973   10.230   5.9505   34.183   5.2618   24.903   9.1292 9.280184 10.53702 
1 1 1   20   46    8 o   21.102   5.3497   6.2330   2.0106   5.4436   3.6403   7.2069   4.4913   20.057   7.1611   22.147   7.9495 -2.089699 10.69938 
1 1 1   20   46    9 o   18.171   5.4477   3.8963   2.3426   3.2440   3.9383   4.8538   5.7815   17.081   7.0692   19.262   8.2908 -2.181238 10.89545 
1 1 1   20   46   10 o   19.439   5.6074   5.4177   2.3660   3.7355   4.1134   7.6954   5.5695   17.435   7.2208   21.442   8.5808 -4.007380 11.21472 
1 1 1   20   46   11 o   20.727   4.9586   4.0349   1.2942   0.7772   1.6804   14.951   5.6310   11.120   4.6109   30.334   8.7800 -19.21400 9.917114 
1 1 1   20   46   12 o   14.491   4.6761   1.0088   1.5769   0.4854   2.1443   2.4637   5.9597   11.619   5.0256   17.363   7.8871 -5.743976 9.352216 
1 1 1   20   46   13 o   13.553   4.6474  -1.4567   2.1404  -2.1934   3.1273   0.1413   6.7830   10.940   5.2143   16.167   7.6945 -5.227721 9.294873 
1 1 1   20   46   14 o   17.918   3.8957   3.9473   1.0175   5.4620   2.7126   3.0382   1.6282   20.034   6.1676   15.801   4.7611 4.232561 7.791478 
1 1 1   20   46   15 o   14.283   3.7279   2.3119   0.9827   1.8524   2.6450   2.5835   1.5636   13.923   5.7796   14.644   4.7102 -0.7210903 7.455880 
1 1 1   20   46   16 o   15.641   3.9255   3.1069   1.0957   2.2426   2.0367   4.1134   2.3716   13.870   5.2850   17.413   5.8058 -3.542611 7.850995 
1 1 1   20   47    0 o   54.748   4.0103   36.588   2.7639   42.477   4.7401   28.351   6.6294   62.622   3.7847   46.875   7.0714 15.74749 8.020511 
1 1 1   20   47    1 o   30.299   4.8760   12.251   2.1173   15.176   3.9721   8.9119   4.5343   35.867   5.5372   24.731   8.0275 11.13668 9.751989 
1 1 1   20   47    2 o   18.242   5.5053   3.2650   2.5653   4.5711   4.3807   1.4193   6.1901   19.043   7.6145   17.440   7.9531 1.602745 11.01057 
1 1 1   20   47    3 o   15.913   4.8268   1.9657   1.9440   2.0490   4.0643   1.8893   3.7263   16.153   6.9520   15.673   6.6980 0.4806747 9.653701 
1 1 1   20   47    4 o   25.449   5.7519   9.8195   2.6043   12.780   4.6111   5.9781   5.9843   30.318   7.6097   20.580   8.6272 9.738710 11.50380 
1 1 1   20   47    5 o   15.878   5.0263   1.4526   1.9448   0.0553   2.8846   4.3438   5.9689   12.608   5.6202   19.148   8.3348 -6.539385 10.05265 
1 1 1   20   47    6 o   14.592   4.5117   0.7565   1.8434   2.6112   3.4191  -1.4131   3.9997   16.053   6.6093   13.131   6.1431 2.922117 9.023317 
1 1 1   20   47    7 o   18.256   5.6321   3.9381   2.7066   2.9184   4.9521   5.1671   5.9689   17.186   7.5354   19.327   8.3726 -2.141157 11.26418 
1 1 1   20   47    8 o   16.092   5.1420   1.0504   2.6175   3.6342   4.6694  -2.2456   5.9566   17.484   7.4858   14.699   7.0514 2.784709 10.28391 
1 1 1   20   47    9 o   22.431   5.4936   7.5089   2.2181   10.730   4.6633   4.5865   4.2301   26.373   8.0801   18.489   7.4452 7.883612 10.98723 
1 1 1   20   47   10 o   17.419   4.9015   2.7745   2.0673   5.2900   3.0689  -2.4177   6.3345   19.754   6.6044   15.083   7.2444 4.670513 9.803020 
1 1 1   20   47   11 o   13.338   5.9854   0.4792   3.3208   0.4792   3.3208  ?   ?    13.338   5.9854  ?   ?       ?      ? 
1 1 1   20   47   12 o   23.961   5.3718   7.4983   1.4988   5.4682   1.9323   14.518   6.6816   21.329   4.6583   26.593   9.6811 -5.263580 10.74353 
1 1 1   20   47   13 o   22.387   4.9326   7.3587   1.6911   7.5694   2.2272   6.6939   7.0257   25.241   4.5807   19.533   8.7371 5.707615 9.865130 
1 1 1   20   47   14 o   16.333   5.2019   2.8910   2.0734   1.0199   3.0075   7.0441   6.6755   13.250   5.8398   19.417   8.6102 -6.166167 10.40376 
1 1 1   20   48    0 o   18.447   4.9318   3.2884   2.1296   6.6632   3.3884  -2.4207   5.7323   22.137   6.9091   14.756   7.0395 7.381445 9.863598 
1 1 1   20   48    1 o   13.519   4.6414  -4.0962   2.6303  -4.7032   4.5312  -3.2563   6.2699   12.144   5.9000   14.894   7.1666 -2.749899 9.282769 
1 1 1   20   48    2 o   17.107   5.3579   2.4539   2.5728   1.7203   5.1302   3.1918   5.1610   16.525   7.4269   17.688   7.7246 -1.162762 10.71580 
1 1 1   20   48    3 o   13.511   4.5298  -2.8207   2.3981  -0.1137   4.0796  -6.6816   5.8184   14.062   6.4281   12.961   6.3840 1.101262 9.059570 
1 1 1   20   48    4 o   29.070   4.8076   11.742   2.0144   13.993   3.6710   9.0040   4.4636   34.078   5.3863   24.063   7.9650 10.01464 9.615243 
1 1 1   20   48    5 o   16.176   7.1084   2.3040   4.4267   2.3040   4.4267  ?   ?    16.176   7.1084  ?   ?       ?      ? 
1 1 1   20   48    6 f   29.180   5.2063   12.904   2.8115   21.181   5.3053   3.5727   5.9812   40.305   6.5815   18.054   8.0690 22.25094 10.41269 
1 1 1   20   48    7 f   19.444   5.4468   4.9497   2.3792   8.1439   4.7370   1.7265   4.7800   22.753   8.1644   16.134   7.2121 6.618763 10.89365 
1 1 1   20   48    8 o   24.033   6.2046   9.5955   2.8027   4.9367   4.9306   15.732   6.4942   18.805   7.8541   29.260   9.6074 -10.45510 12.40919 
1 1 1   20   48    9 o   13.727   4.7108  -1.8840   2.0303  -4.7585   2.9614   4.3837   6.4573   9.1838   4.5231   18.270   8.2648 -9.085997 9.421535 
1 1 1   20   48   10 o   17.347   7.2484   3.9721   4.2025   3.9721   4.2025  ?   ?    17.347   7.2484  ?   ?       ?      ? 
1 1 1   20   48   11 o   19.449   7.8171   6.0180   4.6510   6.0180   4.6510  ?   ?    19.449   7.8171  ?   ?       ?      ? 
1 1 1   20   48   12 o   22.797   6.7629   7.5540   3.3024   7.5540   3.3024  ?   ?    22.797   6.7629  ?   ?       ?      ? 
1 1 1   20   48   13 o   13.942   4.5839  -2.4448   2.5406   3.1979   4.1134 -11.5599   6.6447   16.018   6.9449   11.866   5.9847 4.151575 9.167795 
1 1 1   20   49    0 o   14.734   4.6860  -1.0246   2.2131   4.7155   4.6449  -6.2484   4.2271   18.582   7.6830   10.886   5.3671 7.696194 9.372034 
1 1 1   20   49    1 o   14.262   4.7536  -1.8920   2.5535   0.5745   4.3346  -5.4282   6.2147   14.772   6.7143   13.752   6.7308 1.019053 9.507170 
1 1 1   20   49    2 o   19.732   5.2332   4.7804   2.3115  -0.1628   4.9367   9.1330   4.3469   14.932   6.9229   24.532   7.8497 -9.600138 10.46634 
1 1 1   20   49    3 o   10.093   4.9336  -4.5220   3.3116  -4.5220   3.3116  ?   ?    10.093   4.9336  ?   ?       ?      ? 
1 1 1   20   49    4 o   21.155   8.0324   6.9120   4.6909   6.9120   4.6909  ?   ?    21.155   8.0324  ?   ?       ?      ? 
1 1 1   20   49    5 f   12.567   6.0480  -3.1795   4.4698  -3.1795   4.4698  ?   ?    12.567   6.0480  ?   ?       ?      ? 
1 1 1   20   49    6 o   20.741   8.3480   7.2991   5.3146   7.2991   5.3146  ?   ?    20.741   8.3480  ?   ?       ?      ? 
1 1 1   20   49    7 o   16.313   5.1910   2.5227   2.2863   1.6005   3.5697   4.1656   6.3590   14.608   6.4015   18.017   8.1734 -3.408825 10.38191 
1 1 1   20   49    8 o   18.014   4.8757   3.2835   2.1443  -2.5559   4.6725   8.2360   3.9629   12.966   6.2261   23.062   7.5049 -10.09619 9.751349 
1 1 1   20   49    9 o   12.186   5.8931  -3.3331   4.3930  -3.3331   4.3930  ?   ?    12.186   5.8931  ?   ?       ?      ? 
1 1 1   20   49   10 o   11.281   5.5262  -4.6418   4.2148  -4.6418   4.2148  ?   ?    11.281   5.5262  ?   ?       ?      ? 
1 1 1   20   49   11 o   10.675   5.1670  -3.0659   3.4068  -3.0659   3.4068  ?   ?    10.675   5.1670  ?   ?       ?      ? 
1 1 1   20   50    0 o   17.412   4.9884   3.9298   1.8822   4.1042   4.5373   3.8062   3.2164   17.719   7.4739   17.106   6.6089 0.6123486 9.976810 
1 1 1   20   50    1 o   21.659   8.2480   7.9288   4.9582   7.9288   4.9582  ?   ?    21.659   8.2480  ?   ?       ?      ? 
1 1 1   20   50    2 o   12.341   5.5218   0.2396   2.8078   0.2396   2.8078  ?   ?    12.341   5.5218  ?   ?       ?      ? 
1 1 1   20   50    3 o   28.883   7.9934   13.071   4.7708   13.071   4.7708  ?   ?    28.883   7.9934  ?   ?       ?      ? 
1 1 1   20   50    4 o   11.809   5.7769  -4.7985   4.5650  -4.7985   4.5650  ?   ?    11.809   5.7769  ?   ?       ?      ? 
1 1 1   20   50    5 o   16.269   7.2417   2.5559   4.7739   2.5559   4.7739  ?   ?    16.269   7.2417  ?   ?       ?      ? 
1 1 1   20   50    6 o   15.454   6.5935   2.4760   3.6004   2.4760   3.6004  ?   ?    15.454   6.5935  ?   ?       ?      ? 
1 1 1   20   50    7 o   16.256   7.1659   2.8754   4.5312   2.8754   4.5312  ?   ?    16.256   7.1659  ?   ?       ?      ? 
1 1 1   20   50    8 o   15.386   6.9752   1.9507   4.6234   1.9507   4.6234  ?   ?    15.386   6.9752  ?   ?       ?      ? 
1 1 1   20   51    0 o   12.604   4.1616  -3.3611   2.0869 -10.3618   4.9244   1.7879   3.6219   10.418   5.2424   14.789   6.4647 -4.370587 8.323147 
1 1 1   20   51    1 o   12.398   6.0382  -4.0735   4.8107  -4.0735   4.8107  ?   ?    12.398   6.0382  ?   ?       ?      ? 
1 1 1   20   51    2 o   11.723   5.7736  -5.7661   4.8261  -5.7661   4.8261  ?   ?    11.723   5.7736  ?   ?       ?      ? 
1 1 1   20   51    3 o   18.361   7.6991   5.1579   4.7677   5.1579   4.7677  ?   ?    18.361   7.6991  ?   ?       ?      ? 
1 1 1   20   51    4 o   14.745   6.9121   0.2826   5.1487   0.2826   5.1487  ?   ?    14.745   6.9121  ?   ?       ?      ? 
1 1 1   20   51    5 o   14.340   6.3814   1.5299   3.7048   1.5299   3.7048  ?   ?    14.340   6.3814  ?   ?       ?      ? 
1 1 1   21    0    0 o  277.936   3.6157  773.636   20.091  773.636   20.091  773.636   20.091  277.936   3.6157  277.936   3.6157 0.000000 0.000000 
1 1 1   21    0    1 o   97.295   2.2444   94.851   4.3622   94.851   4.3622   94.851   4.3622   97.295   2.2444   97.295   2.2444 0.000000 0.000000 
1 1 1   21    0    2 o   58.166   3.2401   34.173   3.7448   34.173   3.7448   34.173   3.7448   58.166   3.2401   58.166   3.2401 0.000000 0.000000 
1 1 1   21    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0    7 o  240.146   3.3882  577.606   16.266  577.606   16.266  577.606   16.266  240.146   3.3882  240.146   3.3882 0.000000 0.000000 
1 1 1   21    0    8 o  208.002   2.9818  433.265   12.399  433.265   12.399  433.265   12.399  208.002   2.9818  208.002   2.9818 0.000000 0.000000 
1 1 1   21    0    9 o  176.290   2.5837  311.181   9.1054  311.181   9.1054  311.181   9.1054  176.290   2.5837  176.290   2.5837 0.000000 0.000000 
1 1 1   21    0   10 o  271.602   3.6514  739.064   19.827  739.064   19.827  739.064   19.827  271.602   3.6514  271.602   3.6514 0.000000 0.000000 
1 1 1   21    0   11 o  128.925   2.3010  166.475   5.9290  166.475   5.9290  166.475   5.9290  128.925   2.3010  128.925   2.3010 0.000000 0.000000 
1 1 1   21    0   12 o   94.836   2.1550   90.132   4.0827   90.132   4.0827   90.132   4.0827   94.836   2.1550   94.836   2.1550 0.000000 0.000000 
1 1 1   21    0   13 o  222.831   3.2834  497.651   14.626  497.651   14.626  497.651   14.626  222.831   3.2834  222.831   3.2834 0.000000 0.000000 
1 1 1   21    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0   15 o   32.299   2.3112   10.605   1.4776   10.605   1.4776   10.605   1.4776   32.299   2.3112   32.299   2.3112 0.000000 0.000000 
1 1 1   21    0   16 o   62.033   1.8732   38.621   2.3194   38.621   2.3194   38.621   2.3194   62.033   1.8732   62.033   1.8732 0.000000 0.000000 
1 1 1   21    0   17 o  218.874   3.4982  481.308   15.305  481.308   15.305  481.308   15.305  218.874   3.4982  218.874   3.4982 0.000000 0.000000 
1 1 1   21    0   18 o   75.690   1.8064   57.456   2.7310   57.456   2.7310   57.456   2.7310   75.690   1.8064   75.690   1.8064 0.000000 0.000000 
1 1 1   21    0   19 o  119.926   2.4422  144.365   5.8522  144.365   5.8522  144.365   5.8522  119.926   2.4422  119.926   2.4422 0.000000 0.000000 
1 1 1   21    0   20 o   32.644   2.8211   10.933   1.8155   10.933   1.8155   10.933   1.8155   32.644   2.8211   32.644   2.8211 0.000000 0.000000 
1 1 1   21    0   21 f   23.332   4.1724   5.9412   1.7725   5.9412   1.7725   5.9412   1.7725   23.332   4.1724   23.332   4.1724 0.000000 0.000000 
1 1 1   21    0   22 o   46.939   2.0537   22.214   1.9200   22.214   1.9200   22.214   1.9200   46.939   2.0537   46.939   2.0537 0.000000 0.000000 
1 1 1   21    0   23 o   50.061   2.0199   25.255   2.0152   25.255   2.0152   25.255   2.0152   50.061   2.0199   50.061   2.0199 0.000000 0.000000 
1 1 1   21    0   24 o   25.294   2.9720   6.7031   1.4684   6.7031   1.4684   6.7031   1.4684   25.294   2.9720   25.294   2.9720 0.000000 0.000000 
1 1 1   21    0   25 o  104.427   2.1643  109.686   4.5158  109.686   4.5158  109.686   4.5158  104.427   2.1643  104.427   2.1643 0.000000 0.000000 
1 1 1   21    0   26 o   7.6188   5.0274  -0.1536   1.8924  -0.1536   1.8924  -0.1536   1.8924   7.6188   5.0274   7.6188   5.0274 0.000000 0.000000 
1 1 1   21    0   27 o   50.189   2.3771   25.556   2.3747   25.556   2.3747   25.556   2.3747   50.189   2.3771   50.189   2.3771 0.000000 0.000000 
1 1 1   21    0   28 o   71.365   1.9381   51.336   2.7617   51.336   2.7617   51.336   2.7617   71.365   1.9381   71.365   1.9381 0.000000 0.000000 
1 1 1   21    0   29 o   39.492   2.2438   15.882   1.7603   15.882   1.7603   15.882   1.7603   39.492   2.2438   39.492   2.2438 0.000000 0.000000 
1 1 1   21    0   30 o   39.765   2.9168   16.340   2.2948   16.340   2.2948   16.340   2.2948   39.765   2.9168   39.765   2.9168 0.000000 0.000000 
1 1 1   21    0   31 o   33.209   3.1708   11.585   2.0705   11.585   2.0705   11.585   2.0705   33.209   3.1708   33.209   3.1708 0.000000 0.000000 
1 1 1   21    0   32 o   26.139   4.7408   7.7506   2.2487   7.7506   2.2487   7.7506   2.2487   26.139   4.7408   26.139   4.7408 0.000000 0.000000 
1 1 1   21    0   33 o   4.0297   2.9694  -3.0321   1.4008  -3.0321   1.4008  -3.0321   1.4008   4.0297   2.9694   4.0297   2.9694 0.000000 0.000000 
1 1 1   21    0   34 o   91.265   2.5271   85.392   4.6049   85.392   4.6049   85.392   4.6049   91.265   2.5271   91.265   2.5271 0.000000 0.000000 
1 1 1   21    0   35 o   7.0023   4.7979  -0.7096   2.0306  -0.7096   2.0306  -0.7096   2.0306   7.0023   4.7979   7.0023   4.7979 0.000000 0.000000 
1 1 1   21    0   36 o   18.699   10.171   7.9565   5.2961   7.9565   5.2961   7.9565   5.2961   18.699   10.171   18.699   10.171 0.000000 0.000000 
1 1 1   21    1    0 o  170.454   1.8752  290.344   4.4778  297.222   9.7997  284.556   8.2452  172.296   2.8438  168.612   2.4450 3.684250 3.750424 
1 1 1   21    1    1 o  303.101   2.9139  921.070   12.488  894.618   24.809  947.880   25.144  298.713   4.1527  307.489   4.0887 -8.775818 5.827713 
1 1 1   21    1    2 f  108.010   2.8328   0.0000   0.0000  ?   ?   116.800   6.1194  ?   ?   108.010   2.8328      ?      ? 
1 1 1   21    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    1    4 o  106.881   3.4979  114.432   7.4772  114.432   7.4772  ?   ?   106.881   3.4979  ?   ?       ?      ? 
1 1 1   21    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    1    7 o   33.034   1.9290   10.849   0.8697   10.436   1.4899   11.428   2.0890   32.290   2.3071   33.778   3.0922 -1.488087 3.858065 
1 1 1   21    1    8 o  277.478   2.6638  770.780   10.416  795.392   22.103  748.846   19.698  281.631   3.9241  273.326   3.6033 8.304657 5.327533 
1 1 1   21    1    9 o  153.135   1.6744  229.198   3.5423  286.037   8.4941  188.538   6.0764  169.024   2.5127  137.245   2.2137 31.77950 3.348742 
1 1 1   21    1   10 o  164.529   1.8458  270.171   4.2772  253.977   8.0118  288.719   9.1761  159.265   2.5152  169.792   2.7021 -10.52711 3.691610 
1 1 1   21    1   11 o   32.165   2.0354   10.253   0.9167   12.334   2.0490   8.5678   1.6589   35.086   2.9200   29.244   2.8363 5.841862 4.070713 
1 1 1   21    1   12 o  237.477   2.3369  565.536   7.8360  566.175   16.202  564.937   15.176  237.585   3.4097  237.369   3.1966 0.2165833 4.673791 
1 1 1   21    1   13 o  185.749   2.1006  345.331   5.5011  333.072   10.423  359.030   11.649  182.282   2.8591  189.216   3.0782 -6.933578 4.201196 
1 1 1   21    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    1   15 o   46.305   1.4593   21.664   0.9408   23.599   1.7695   19.467   2.0091   48.542   1.8226   44.069   2.2795 4.472828 2.918572 
1 1 1   21    1   16 o   46.824   1.6081   21.894   1.0461   21.169   1.8678   22.816   2.3777   45.960   2.0320   47.688   2.4930 -1.727852 3.216201 
1 1 1   21    1   17 o   15.438   2.5088   1.4540   0.6938  -1.1551   1.1059   5.8460   1.8616   6.8135   3.1957   24.062   3.8683 -17.24902 5.017634 
1 1 1   21    1   18 o   79.209   1.2989   62.462   1.4442   69.458   3.1857   56.660   2.6419   83.231   1.9138   75.188   1.7569 8.042145 2.597893 
1 1 1   21    1   19 o   97.662   1.5227   95.685   2.0787   96.559   4.5711   94.955   3.8123   98.038   2.3313   97.287   1.9593 0.7518082 3.045318 
1 1 1   21    1   20 o   97.513   1.4255   95.542   1.9473   96.522   3.6219   94.402   4.2117   98.085   1.8463   96.941   2.1723 1.143845 2.850914 
1 1 1   21    1   21 o   26.664   2.4258   7.2001   0.9048   7.2468   1.9814   7.1608   1.6650   26.715   3.7085   26.614   3.1281 0.1005936 4.851618 
1 1 1   21    1   22 o   77.301   1.4374   60.031   1.5704   59.293   3.0659   60.807   3.2195   76.821   1.9955   77.782   2.0695 -0.9611053 2.874873 
1 1 1   21    1   23 o   45.866   1.6488   21.072   1.0473   22.269   2.4146   20.155   1.8493   46.972   2.5703   44.760   2.0658 2.211388 3.297564 
1 1 1   21    1   24 o   39.422   1.6838   15.398   0.9025   13.971   1.5145   17.501   2.2333   37.253   2.0327   41.591   2.6849 -4.337700 3.367567 
1 1 1   21    1   25 o   35.615   2.2121   13.254   1.0662   10.601   2.3470   15.461   1.9538   32.146   3.6505   39.084   2.4995 -6.938171 4.424208 
1 1 1   21    1   26 o   47.767   1.8401   23.114   1.2400   25.316   2.6173   21.132   2.3562   49.917   2.6217   45.617   2.5826 4.300461 3.680111 
1 1 1   21    1   27 o   48.625   1.6194   23.990   1.1135   23.891   2.2118   24.091   2.2426   48.527   2.2790   48.723   2.3014 -0.1954918 3.238815 
1 1 1   21    1   28 o   37.386   1.7403   14.239   0.9199   14.229   1.8155   14.248   1.8647   37.383   2.4283   37.389   2.4936 -0.5981445E-02 3.480633 
1 1 1   21    1   29 o   42.466   1.7693   18.656   1.0421   14.693   2.0982   22.567   2.0705   37.825   2.7735   47.107   2.1977 -9.282284 3.538683 
1 1 1   21    1   30 o   51.843   1.6300   27.475   1.1940   29.187   2.4207   25.808   2.3562   53.457   2.2642   50.229   2.3455 3.228100 3.260023 
1 1 1   21    1   31 o   37.292   2.0282   14.609   1.0478   12.770   2.2395   16.226   1.9692   34.884   3.2099   39.701   2.4800 -4.816555 4.056336 
1 1 1   21    1   32 o   57.555   1.7425   34.148   1.4175   35.331   2.9123   33.027   2.7617   58.508   2.4888   56.602   2.4396 1.905384 3.485047 
1 1 1   21    1   33 o   31.727   2.2331   10.647   0.9996   9.7352   1.9016   11.658   2.1074   30.310   3.1368   33.144   3.1792 -2.833574 4.466173 
1 1 1   21    1   34 o   11.809   3.5201   0.8100   1.0089   1.1428   1.9876   0.4669   2.0490   12.249   5.0404   11.370   4.9152 0.8795319 7.040250 
1 1 1   21    1   35 f   37.043   2.4250   14.951   1.2670   13.388   2.4269   16.659   2.6511   34.985   3.4684   39.102   3.3901 -4.116379 4.849998 
1 1 1   21    1   36 o   20.945   4.1767   6.0872   1.5180   2.4883   3.4130   8.9702   2.7341   15.194   6.4490   26.696   5.3092 -11.50234 8.353333 
1 1 1   21    2    0 o   98.865   1.4456   97.176   2.0076   88.234   3.6864  107.870   4.4083   93.906   1.9628  103.825   2.1230 -9.919609 2.891296 
1 1 1   21    2    1 o   20.486   2.5598   4.8659   0.8334  -0.7557   1.8309   9.5631   1.5299   10.063   4.4817   30.910   2.4747 -20.84752 5.119524 
1 1 1   21    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    2    4 o  243.639   2.4988  594.054   8.6017  620.491   17.805  569.346   16.641  248.872   3.5772  238.405   3.4901 10.46722 4.997691 
1 1 1   21    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    2    7 o  202.504   2.0546  410.503   5.8815  399.771   11.508  421.721   12.030  199.801   2.8798  205.207   2.9312 -5.406494 4.109132 
1 1 1   21    2    8 o  115.669   1.5679  132.125   2.5019  148.003   5.9290  120.533   4.3284  121.590   2.4381  109.748   1.9720 11.84171 3.135767 
1 1 1   21    2    9 o  204.535   2.0212  418.438   5.8394  444.687   12.131  394.076   11.259  210.709   2.8787  198.360   2.8380 12.34839 4.042403 
1 1 1   21    2   10 o  168.235   1.8054  283.339   4.2944  275.951   8.4603  290.955   8.7214  166.008   2.5481  170.461   2.5582 -4.452377 3.610729 
1 1 1   21    2   11 o  242.785   2.4780  590.880   8.4970  598.339   17.578  583.901   16.447  244.249   3.5984  241.321   3.4078 2.928299 4.955948 
1 1 1   21    2   12 o   89.977   1.3831   80.767   1.7542   74.779   3.3024   87.552   3.7417   86.433   1.9104   93.520   2.0005 -7.086876 2.766122 
1 1 1   21    2   13 o  171.441   1.9389  293.826   4.6643  304.920   10.168  284.424   8.6170  174.399   2.9153  168.484   2.5572 5.914230 3.877878 
1 1 1   21    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    2   15 o  115.314   1.4670  132.821   2.3851  123.350   4.4974  143.514   5.0780  110.957   2.0266  119.672   2.1216 -8.715202 2.934049 
1 1 1   21    2   16 o   68.158   1.3749   46.534   1.3211   41.113   2.5590   52.319   2.7310   64.051   1.9976   72.264   1.8896 -8.212303 2.749730 
1 1 1   21    2   17 o   65.579   1.3963   43.024   1.2921   47.386   2.7095   39.048   2.4699   68.750   1.9705   62.409   1.9788 6.341274 2.792611 
1 1 1   21    2   18 o   37.527   1.7962   14.332   0.9331   16.097   1.7541   12.325   1.9937   40.051   2.1898   35.003   2.8479 5.048077 3.592491 
1 1 1   21    2   19 o   43.099   1.5117   17.979   0.8862   26.862   2.1873   11.929   1.4899   51.729   2.1141   34.469   2.1612 17.26040 3.023332 
1 1 1   21    2   20 o   60.726   1.3871   37.002   1.1857   36.793   2.2426   37.236   2.5160   60.557   1.8516   60.895   2.0658 -0.3383293 2.774166 
1 1 1   21    2   21 o   61.662   1.4697   38.063   1.2709   40.126   2.7894   36.336   2.3347   63.172   2.2078   60.152   1.9407 3.020714 2.939467 
1 1 1   21    2   22 o   50.861   1.5231   26.041   1.0843   20.788   2.0705   31.817   2.2764   45.454   2.2776   56.269   2.0227 -10.81546 3.046148 
1 1 1   21    2   23 o   63.903   1.5967   41.153   1.4380   40.661   3.0075   41.604   2.7556   63.514   2.3676   64.293   2.1430 -0.7781181 3.193401 
1 1 1   21    2   24 o   34.551   2.1143   12.250   0.9969   13.105   1.7756   11.154   2.2733   36.022   2.4646   33.079   3.4361 2.942589 4.228610 
1 1 1   21    2   25 o   30.788   2.5689   9.9467   1.0760   13.022   2.1565   6.8843   2.1473   35.770   3.0144   25.805   4.1606 9.964897 5.137887 
1 1 1   21    2   26 o   19.624   3.2210   4.0015   0.8640   6.1286   2.1381   2.5590   1.4500   23.803   4.6574   15.445   4.4505 8.357903 6.441952 
1 1 1   21    2   27 o   14.624   3.3039   2.2535   0.7700   2.3255   1.5698   2.1842   1.5114   14.824   4.7145   14.423   4.6300 0.4009180 6.607878 
1 1 1   21    2   28 o   49.232   1.6051   24.624   1.1172   24.699   2.2702   24.551   2.1995   49.294   2.3027   49.170   2.2367 0.1248970 3.210181 
1 1 1   21    2   29 o   75.321   1.5890   57.451   1.6779   54.000   3.0689   61.615   3.7018   72.918   2.1044   77.723   2.3814 -4.804993 3.177940 
1 1 1   21    2   30 o   57.371   1.4824   33.524   1.2017   31.574   2.3747   35.522   2.4330   55.664   2.1330   59.078   2.0591 -3.414776 2.964784 
1 1 1   21    2   31 o   13.893   3.9184   1.3513   1.1877   2.2579   1.9046  -0.1505   3.1549   14.599   5.1831   13.187   5.8779 1.411956 7.836771 
1 1 1   21    2   32 o   11.208   3.2125   0.5642   0.7799  -0.3840   1.2995   1.9876   1.9507   8.3891   3.7549   14.028   5.2136 -5.638535 6.425041 
1 1 1   21    2   33 o   22.718   3.0404   5.9062   0.9440   3.9629   1.8401   7.9534   1.9384   18.265   4.9246   27.171   3.5671 -8.906300 6.080799 
1 1 1   21    2   34 o   59.461   1.9094   37.250   1.6020   34.535   3.2041   39.964   3.2041   57.179   2.8018   61.743   2.5947 -4.564529 3.818727 
1 1 1   21    2   35 o   20.868   3.7496   5.4330   1.0815   5.1210   1.8524   5.8706   2.5989   20.685   4.5982   21.052   5.9240 -0.3664303 7.499179 
1 1 1   21    2   36 o   16.577   3.9266   2.8912   1.3479  -2.4914   4.8630   4.9551   1.8647   13.036   6.2822   20.118   4.7123 -7.081097 7.853122 
1 1 1   21    3    0 o   66.159   1.3986   43.942   1.3017   38.637   2.5958   49.278   2.6112   62.138   2.0888   70.180   1.8604 -8.042080 2.797128 
1 1 1   21    3    1 o  147.759   2.1498  217.630   4.2373  223.718   10.641  213.602   7.0410  149.430   3.5607  146.088   2.4099 3.342285 4.299508 
1 1 1   21    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    3    4 o  210.483   2.3525  443.657   7.0006  448.164   14.245  439.302   13.766  211.530   3.3671  209.436   3.2864 2.094116 4.705044 
1 1 1   21    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    3    6 o  111.761   2.2857  125.226   3.5898  123.310   7.6370  126.926   6.7738  110.941   3.4419  112.581   3.0084 -1.639580 4.571337 
1 1 1   21    3    7 o  228.873   2.2059  524.178   7.1149  535.646   15.053  513.899   13.492  231.227   3.2550  226.519   2.9782 4.708542 4.411838 
1 1 1   21    3    8 o  173.139   1.8005  299.978   4.3941  303.366   9.2529  296.915   8.3681  174.060   2.6579  172.218   2.4295 1.842194 3.601000 
1 1 1   21    3    9 o  248.097   3.4738   0.0000   0.0000  ?   ?   616.952   17.237  ?   ?   248.097   3.4738      ?      ? 
1 1 1   21    3   10 o  133.618   1.7548  178.598   3.3087  174.563   6.3314  183.014   6.9304  132.044   2.3974  135.192   2.5632 -3.147141 3.509654 
1 1 1   21    3   11 o  126.624   1.5532  160.054   2.7557  166.315   6.0518  154.820   5.0596  128.881   2.3478  124.367   2.0341 4.513954 3.106455 
1 1 1   21    3   12 o  109.411   1.4663  120.284   2.2563  110.537   4.6356  129.528   4.3960  105.068   2.2060  113.754   1.9323 -8.685333 2.932592 
1 1 1   21    3   13 o   64.663   1.5559   41.845   1.4057   42.194   3.0966   41.555   2.5743   64.901   2.3856   64.424   1.9980 0.4767685 3.111749 
1 1 1   21    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    3   15 o   58.562   1.4097   34.351   1.1665   34.013   2.2702   34.707   2.3992   58.269   1.9481   58.855   2.0382 -0.5866966 2.819460 
1 1 1   21    3   16 o  102.166   1.3920  104.616   2.0106  106.973   4.0090  102.245   4.0335  103.324   1.9400  101.009   1.9966 2.315071 2.783902 
1 1 1   21    3   17 o   16.454   3.0327   2.8529   0.7243   2.1688   1.5176   3.4775   1.3855   14.700   4.6309   18.207   3.9170 -3.507356 6.065369 
1 1 1   21    3   18 o  159.025   1.9055  254.065   4.2801  248.196   8.2698  260.361   8.8719  157.143   2.6313  160.908   2.7568 -3.765213 3.811028 
1 1 1   21    3   19 o   54.080   1.4365   29.267   1.0958   26.733   2.0797   32.090   2.3163   51.613   2.0147   56.546   2.0481 -4.932678 2.872988 
1 1 1   21    3   20 o  116.387   1.6211  136.133   2.6578  136.563   5.6064  135.745   5.0534  116.531   2.4055  116.242   2.1737 0.2892227 3.242135 
1 1 1   21    3   21 o  106.291   1.5421  113.607   2.3169  108.595   4.6019  118.690   4.6664  103.921   2.2141  108.662   2.1472 -4.740578 3.084273 
1 1 1   21    3   22 o   78.739   1.4551   62.224   1.6165   64.632   3.4007   60.042   3.0812   80.177   2.1208   77.302   1.9930 2.874771 2.910243 
1 1 1   21    3   23 o   53.113   1.7240   28.450   1.2948   28.858   2.5866   28.041   2.5928   53.498   2.4175   52.727   2.4587 0.7703323 3.448087 
1 1 1   21    3   24 o   64.459   1.5647   42.210   1.4085   46.439   2.6911   37.564   2.9553   67.925   1.9809   60.993   2.4226 6.932240 3.129382 
1 1 1   21    3   25 o   67.454   1.5589   45.838   1.4805   44.145   2.7802   47.766   3.1672   66.154   2.1013   68.755   2.3033 -2.600555 3.117773 
1 1 1   21    3   26 o   60.014   1.6286   36.483   1.3795   35.973   2.8477   36.962   2.6757   59.579   2.3899   60.449   2.2132 -0.8706818 3.257269 
1 1 1   21    3   27 o   12.868   3.2566   1.5353   0.7571   1.2134   1.5329   1.8493   1.4961   12.167   4.5999   13.569   4.6112 -1.402094 6.513235 
1 1 1   21    3   28 o   13.772   3.4532   1.7364   0.8342   2.7894   1.9814   0.9708   1.4408   16.138   5.3068   11.407   4.4199 4.731015 6.906333 
1 1 1   21    3   29 o   55.533   1.5211   31.223   1.1877   29.411   2.2026   33.343   2.5774   53.834   2.0457   57.232   2.2517 -3.397476 3.042247 
1 1 1   21    3   30 o   26.205   2.6728   7.4159   0.9484   5.8399   1.8770   9.0255   1.9169   23.019   4.2357   29.392   3.2610 -6.373495 5.345585 
1 1 1   21    3   31 o   44.138   1.7843   19.995   1.1026   19.049   2.0122   21.141   2.4392   43.083   2.3352   45.194   2.6986 -2.110435 3.568675 
1 1 1   21    3   32 o   22.518   2.8535   5.5968   0.8837   6.1225   1.7388   5.0534   1.7971   23.924   3.6339   21.113   4.4006 2.810833 5.707068 
1 1 1   21    3   33 o   32.830   2.4181   11.617   1.1001   14.687   2.2764   8.7460   2.1289   37.279   3.0531   28.381   3.7506 8.897659 4.836150 
1 1 1   21    3   34 o   53.669   1.8137   30.201   1.3574   30.698   2.4975   29.608   2.9737   54.393   2.2958   52.944   2.8083 1.448833 3.627322 
1 1 1   21    3   35 o   14.479   3.6212   2.2217   1.0001   0.5837   1.8862   4.0704   2.1289   11.123   4.7600   17.834   5.4585 -6.710338 7.242431 
1 1 1   21    3   36 o   23.924   4.6772   7.1537   1.3176   12.411   4.8261   5.1794   1.8125   27.110   8.2028   20.737   4.4966 6.373291 9.354432 
1 1 1   21    4    0 o  110.499   1.4083  122.170   2.1958  110.183   4.2824  134.784   4.5066  104.935   2.0405  116.063   1.9414 -11.12818 2.816515 
1 1 1   21    4    1 o  219.897   4.6786   0.0000   0.0000  ?   ?   485.124   20.576  ?   ?   219.897   4.6786      ?      ? 
1 1 1   21    4    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    4    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    4    4 o  161.910   2.0653  262.069   4.7205  274.234   9.8857  250.952   9.0347  165.496   2.9867  158.324   2.8533 7.172485 4.130535 
1 1 1   21    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    4    6 o  111.327   1.4975  123.749   2.3530  133.709   4.9459  114.712   4.4882  115.590   2.1394  107.065   2.0960 8.524292 2.995060 
1 1 1   21    4    7 f  152.143   1.7651  230.779   3.7834  210.905   7.0871  253.538   8.1162  145.149   2.4413  159.137   2.5501 -13.98816 3.530275 
1 1 1   21    4    8 o  175.651   1.9240  309.083   4.7741  303.999   9.7505  313.961   9.3542  174.228   2.7982  177.074   2.6413 -2.845901 3.847927 
1 1 1   21    4    9 o  192.743   2.0015  371.359   5.4404  388.853   11.508  355.673   10.319  197.031   2.9203  188.456   2.7377 8.574814 4.002903 
1 1 1   21    4   10 o   84.402   1.3022   70.852   1.5377   66.309   2.7863   76.447   3.4314   81.406   1.7114   87.399   1.9631 -5.993134 2.604323 
1 1 1   21    4   11 o  154.881   1.7645  240.596   3.8553  261.777   7.7476  219.617   7.6739  161.686   2.3959  148.077   2.5912 13.60826 3.529073 
1 1 1   21    4   12 f   70.797   1.3257   50.335   1.3201   43.942   2.6235   56.810   2.6573   66.254   1.9799   75.341   1.7635 -9.087494 2.651391 
1 1 1   21    4   13 o   46.384   1.7778   21.901   1.1404   26.198   2.2211   17.366   2.3439   51.147   2.1713   41.622   2.8158 9.525146 3.555684 
1 1 1   21    4   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    4   15 o   42.797   1.5837   18.004   0.9225   20.638   2.2825   16.217   1.5483   45.360   2.5160   40.235   1.9241 5.125134 3.167372 
1 1 1   21    4   16 o  129.494   1.5800  167.919   2.8899  157.142   5.5757  179.515   5.9996  125.187   2.2269  133.800   2.2420 -8.612991 3.160029 
1 1 1   21    4   17 o   99.592   1.4555   98.818   2.0336  108.715   4.4943   90.639   3.7140  104.102   2.1586   95.082   1.9531 9.020401 2.911032 
1 1 1   21    4   18 o  113.434   1.5259  129.022   2.4438  132.038   5.0872  126.234   4.7032  114.698   2.2177  112.171   2.0965 2.527031 3.051751 
1 1 1   21    4   19 o   82.487   1.3407   67.988   1.5494   64.988   2.8355   71.602   3.4161   80.506   1.7610   84.468   2.0221 -3.961143 2.681438 
1 1 1   21    4   20 o   95.966   1.5670   92.482   2.1252   97.493   4.3622   87.721   4.1441   98.500   2.2143   93.432   2.2177 5.067474 3.133937 
1 1 1   21    4   21 o   17.476   2.9519   3.3133   0.7500   1.6865   1.8278   4.4452   1.2718   13.977   5.0660   20.974   3.0318 -6.997495 5.903889 
1 1 1   21    4   22 o   35.832   1.7163   12.486   0.8399   9.9348   1.3978   16.328   2.1043   31.425   2.2240   40.239   2.6148 -8.814825 3.432649 
1 1 1   21    4   23 o   36.106   1.9103   13.071   0.9679   11.683   1.7664   14.755   2.1412   34.016   2.5964   38.197   2.8028 -4.181252 3.820633 
1 1 1   21    4   24 o   37.654   1.6411   14.342   0.8699   15.071   1.6835   13.563   1.8002   38.667   2.1769   36.641   2.4565 2.025715 3.282238 
1 1 1   21    4   25 o   56.814   1.4848   32.520   1.1860   38.179   2.4945   27.390   2.2610   61.537   2.0268   52.090   2.1703 9.446095 2.969506 
1 1 1   21    4   26 o   29.474   2.7673   9.5686   1.0199   4.9336   1.9845   14.469   2.0982   21.256   4.7839   37.693   2.7832 -16.43770 5.534589 
1 1 1   21    4   27 o   16.209   3.6570   2.8104   0.9481   3.0413   1.7879   2.5498   2.0183   16.699   4.9807   15.719   5.3559 0.9801273 7.313913 
1 1 1   21    4   28 o   52.060   1.6542   27.580   1.2171   28.118   2.4023   27.027   2.4668   52.596   2.2837   51.525   2.3938 1.071167 3.308443 
1 1 1   21    4   29 o   30.105   2.8924   10.278   1.0799   13.336   1.9722   6.5771   2.3869   36.039   2.7363   24.171   5.0968 11.86799 5.784839 
1 1 1   21    4   30 o   36.884   2.1191   14.132   1.0980   13.956   2.3378   14.288   2.0705   36.574   3.1959   37.193   2.7835 -0.6190453 4.238129 
1 1 1   21    4   31 o   34.623   2.4546   12.916   1.1642   9.8365   2.3931   15.833   2.2671   30.242   3.9565   39.004   2.9063 -8.761894 4.909216 
1 1 1   21    4   32 o   34.581   2.2945   12.631   1.1215   12.755   2.2917   12.512   2.1965   34.715   3.3008   34.447   3.1882 0.2681007 4.589089 
1 1 1   21    4   33 o   18.722   3.4517   3.7824   1.0420   7.8858   2.4914   0.8325   1.7910   25.897   4.9881   11.547   4.7723 14.35068 6.903345 
1 1 1   21    4   34 o   14.342   3.9970   2.0367   1.2057   3.0720   2.5559   1.1121   2.2825   15.998   5.9634   12.686   5.3235 3.312002 7.993903 
1 1 1   21    4   35 o   13.679   3.7934   1.7738   1.0932   0.5468   1.9999   3.2532   2.4115   11.288   4.8676   16.071   5.8195 -4.783106 7.586783 
1 1 1   21    4   36 o   13.754   3.8909   1.9050   1.1796   0.9155   2.8324   2.6112   2.0214   12.890   5.6751   14.618   5.3246 -1.728091 7.781857 
1 1 1   21    5    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    5    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    5    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    5    3 o  203.683   2.8038  406.409   7.3769  454.708   20.208  378.639   11.618  212.901   4.7458  194.464   2.9873 18.43700 5.607674 
1 1 1   21    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    5    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    5    6 o  141.914   2.2653   0.0000   0.0000  ?   ?   201.569   6.4297  ?   ?   141.914   2.2653      ?      ? 
1 1 1   21    5    7 o   30.667   1.9472   9.4179   0.8341   9.4249   1.5299   9.4095   1.8340   30.683   2.4930   30.650   2.9918 0.3254128E-01 3.894342 
1 1 1   21    5    8 o  191.759   1.9837  367.490   5.3695  342.055   10.257  395.431   11.268  184.813   2.7751  198.704   2.8354 -13.89078 3.967429 
1 1 1   21    5    9 o  108.974   1.4901  118.840   2.2949  112.380   4.5158  125.516   4.6664  105.962   2.1309  111.986   2.0835 -6.023949 2.980170 
1 1 1   21    5   10 f  173.403   1.8905  300.814   4.6255  309.531   9.7044  292.875   8.8381  175.792   2.7602  171.014   2.5840 4.778076 3.781001 
1 1 1   21    5   11 o  125.699   1.6586  158.276   2.9466  153.981   5.9412  162.503   5.8460  124.003   2.3956  127.395   2.2944 -3.392456 3.317140 
1 1 1   21    5   12 o  117.520   1.4587  138.155   2.4154  120.668   4.6479  157.074   5.0289  109.781   2.1169  125.259   2.0074 -15.47851 2.917341 
1 1 1   21    5   13 o   51.773   1.9516   26.347   1.3981   22.558   2.4146   31.559   3.3208   47.446   2.5446   56.099   2.9598 -8.652874 3.903227 
1 1 1   21    5   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    5   15 o   29.529   2.2136   8.8535   0.9103   7.5510   1.8924   10.061   1.7541   27.399   3.4533   31.659   2.7703 -4.260174 4.427168 
1 1 1   21    5   16 o   37.309   1.7712   14.466   0.8888   10.156   1.8678   18.380   1.6957   31.792   2.9375   42.825   1.9799 -11.03271 3.542402 
1 1 1   21    5   17 o   93.375   1.4476   87.455   1.9075   79.070   3.7294   96.233   3.9045   88.786   2.1002   97.964   1.9928 -9.178116 2.895211 
1 1 1   21    5   18 o   74.034   1.3097   54.929   1.3691   55.662   2.8416   54.248   2.6419   74.504   1.9070   73.564   1.7957 0.9403534 2.619373 
1 1 1   21    5   19 o   95.736   1.4074   91.977   1.9054   92.200   3.7939   91.751   3.8277   95.855   1.9790   95.618   2.0016 0.2372208 2.814726 
1 1 1   21    5   20 o  122.316   1.4971  149.769   2.5712  157.787   5.6064  142.977   4.7493  125.298   2.2372  119.335   1.9899 5.962563 2.994150 
1 1 1   21    5   21 f   69.315   1.4977   48.765   1.4142   45.174   3.2655   51.508   2.4945   66.985   2.4375   71.645   1.7408 -4.660698 2.995332 
1 1 1   21    5   22 o   71.532   1.4844   51.531   1.4882   62.017   3.1027   41.865   2.8600   78.560   1.9748   64.505   2.2169 14.05448 2.968890 
1 1 1   21    5   23 o   71.734   1.4338   51.804   1.4530   49.511   2.9245   54.067   2.8877   70.143   2.0847   73.324   1.9691 -3.180893 2.867638 
1 1 1   21    5   24 o   61.150   1.3726   37.561   1.1840   39.512   2.5006   35.807   2.2487   62.643   1.9959   59.656   1.8847 2.987038 2.745141 
1 1 1   21    5   25 o   56.710   1.5993   32.458   1.2773   33.214   2.7156   31.786   2.4115   57.304   2.3695   56.115   2.1487 1.189285 3.198671 
1 1 1   21    5   26 o   36.456   2.4443   13.797   1.2396   12.159   2.6235   15.265   2.3501   34.270   3.8277   38.642   3.0408 -4.371967 4.888518 
1 1 1   21    5   27 o   25.272   3.2169   7.5673   1.0506   11.044   1.9292   3.4099   2.3071   32.836   2.9377   17.708   5.7239 15.12763 6.433744 
1 1 1   21    5   28 o   21.397   2.9132   4.8549   0.8561   3.1918   1.5391   6.9396   1.9292   17.020   4.4656   25.774   3.7426 -8.754436 5.826485 
1 1 1   21    5   29 o   34.548   2.5361   12.923   1.1703   8.7921   2.4330   16.752   2.2548   28.734   4.2337   40.363   2.7932 -11.62883 5.072123 
1 1 1   21    5   30 o   47.986   1.9177   23.763   1.2997   23.237   2.6542   24.269   2.5467   47.417   2.7988   48.555   2.6225 -1.137806 3.835465 
1 1 1   21    5   31 o   21.658   3.7393   5.4813   1.1312   5.9167   2.4422   5.1057   2.1074   22.356   5.4939   20.960   5.0741 1.395691 7.478655 
1 1 1   21    5   32 o   32.332   2.6458   11.759   1.0902   8.7030   2.5835   13.990   1.8862   27.915   4.6275   36.749   2.5664 -8.833622 5.291547 
1 1 1   21    5   33 o   47.198   1.9857   23.451   1.3075   22.293   2.8262   24.447   2.4330   45.888   3.0795   48.508   2.5078 -2.620472 3.971477 
1 1 1   21    5   34 o   41.070   2.1235   17.921   1.2326   17.584   2.4054   18.275   2.5283   40.714   2.9540   41.427   3.0515 -0.7129135 4.247064 
1 1 1   21    5   35 o   53.412   1.9368   30.203   1.4623   31.371   2.9921   29.086   2.8600   54.410   2.7496   52.414   2.7283 1.996788 3.873506 
1 1 1   21    5   36 o   37.045   4.3670   18.165   1.4751   17.344   5.4589   18.469   2.0214   32.182   8.3945   41.909   2.4116 -9.727005 8.734041 
1 1 1   21    6    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    6    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    6    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    6    3 f  225.518   2.4896  509.181   7.9358  486.048   15.501  533.446   16.260  220.273   3.5187  230.763   3.5231 -10.48984 4.979287 
1 1 1   21    6    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    6    5 o  123.442   1.9824  147.771   3.2260  131.319   5.1456  175.420   8.6477  114.549   2.2460  132.335   3.2673 -17.78618 3.964866 
1 1 1   21    6    6 o   67.486   1.4040   45.526   1.3382   43.960   2.5774   47.217   2.7832   66.281   1.9443   68.690   2.0259 -2.409073 2.807974 
1 1 1   21    6    7 o  239.544   3.4215   0.0000   0.0000  ?   ?   575.041   16.392  ?   ?   239.544   3.4215      ?      ? 
1 1 1   21    6    8 f   98.254   1.4306   96.624   1.9876   98.608   3.9752   94.639   3.9752   99.264   2.0023   97.244   2.0439 2.019791 2.861275 
1 1 1   21    6    9 o   51.836   1.3538   26.753   0.9863   22.619   1.8401   31.528   2.1258   47.542   1.9353   56.130   1.8937 -8.587841 2.707632 
1 1 1   21    6   10 o   55.044   1.5142   29.701   1.1568   37.564   2.7156   23.866   2.0152   61.257   2.2166   48.830   2.0635 12.42637 3.028433 
1 1 1   21    6   11 o  171.630   1.8711  294.534   4.5151  303.793   9.7229  286.507   8.4296  174.127   2.7919  169.134   2.4920 4.993011 3.742282 
1 1 1   21    6   12 o  197.856   2.0969  392.817   5.8597  372.363   11.781  413.058   11.658  192.712   3.0567  203.001   2.8715 -10.28909 4.193879 
1 1 1   21    6   13 o   56.848   1.9025   31.633   1.4967   40.237   3.5635   25.402   2.5805   63.350   2.8126   50.346   2.5627 13.00367 3.805034 
1 1 1   21    6   14 o  129.031   1.5583  166.504   2.8322  173.199   6.0395  160.592   5.3330  131.457   2.2972  126.605   2.1062 4.852211 3.116535 
1 1 1   21    6   15 o   57.536   1.3793   32.751   1.0863   36.001   2.6204   30.450   1.8555   59.929   2.1863   55.142   1.6825 4.786846 2.758699 
1 1 1   21    6   16 o  128.104   1.5935  164.760   2.8800  159.704   5.9259  169.540   5.6033  126.173   2.3483  130.034   2.1546 -3.860222 3.186961 
1 1 1   21    6   17 o   59.837   1.4572   36.230   1.2126   32.493   2.5989   39.500   2.2733   56.898   2.2838   62.777   1.8106 -5.878551 2.914484 
1 1 1   21    6   18 o   72.714   1.3786   53.043   1.4169   55.278   2.8477   50.829   2.8201   74.243   1.9179   71.186   1.9808 3.056625 2.757119 
1 1 1   21    6   19 f   56.852   1.4091   32.443   1.1261   32.348   2.4023   32.526   2.1197   56.761   2.1161   56.943   1.8612 -0.1819534 2.818192 
1 1 1   21    6   20 o   34.960   1.7179   12.311   0.8479   13.117   1.6927   11.502   1.6988   36.116   2.3434   33.804   2.5127 2.311798 3.435889 
1 1 1   21    6   21 o  130.941   1.6906  172.214   3.1108  178.062   6.7215  167.175   5.7907  132.956   2.5277  128.925   2.2458 4.030289 3.381257 
1 1 1   21    6   22 o   42.610   1.4640   18.267   0.8770   18.085   1.8647   18.429   1.6558   42.395   2.1992   42.826   1.9332 -0.4314919 2.928097 
1 1 1   21    6   23 o   34.511   2.1731   12.063   1.0575   13.544   2.1995   10.691   2.0367   36.560   3.0081   32.462   3.1371 4.097965 4.346291 
1 1 1   21    6   24 o   17.284   3.4010   3.2050   0.8924   4.1073   1.6558   2.1504   1.9354   19.576   4.3438   14.991   5.2343 4.584308 6.801977 
1 1 1   21    6   25 o   38.814   2.1638   15.502   1.1673   13.775   2.4914   17.025   2.1965   36.674   3.3967   40.954   2.6816 -4.280197 4.327676 
1 1 1   21    6   26 o   41.544   1.8264   17.644   1.0629   19.264   2.0490   15.898   2.2088   43.596   2.3500   39.493   2.7964 4.102627 3.652740 
1 1 1   21    6   27 o   53.707   1.5757   29.395   1.1727   30.609   2.1350   27.915   2.6020   55.034   1.9397   52.380   2.4837 2.653637 3.151439 
1 1 1   21    6   28 o   48.298   1.9062   23.643   1.2866   29.669   2.8570   18.705   2.3409   53.861   2.6522   42.735   2.7388 11.12600 3.812488 
1 1 1   21    6   29 o   13.685   3.5968   1.7084   0.9388   1.2657   1.9200   2.1320   1.8371   12.898   5.0781   14.471   5.0951 -1.572700 7.193560 
1 1 1   21    6   30 o   35.015   2.3913   13.002   1.1631   10.632   2.3716   15.283   2.2825   31.663   3.7451   38.368   2.9745 -6.705259 4.782576 
1 1 1   21    6   31 o   53.746   1.6531   29.572   1.2518   25.839   2.3839   33.700   2.6358   50.159   2.3763   57.332   2.2987 -7.172813 3.306170 
1 1 1   21    6   32 o   53.484   1.8225   29.487   1.3706   26.533   2.5313   32.975   2.9891   50.637   2.4995   56.331   2.6531 -5.693615 3.645065 
1 1 1   21    6   33 f   22.880   3.0470   6.1212   0.9362   4.1472   1.9692   7.9104   1.7848   18.538   5.1371   27.223   3.2782 -8.684383 6.093990 
1 1 1   21    6   34 o   31.870   2.9534   11.397   1.3224   12.875   2.6665   9.9441   2.6235   34.138   3.9055   29.601   4.4314 4.536657 5.906773 
1 1 1   21    6   35 o   17.800   3.9771   4.0967   1.1183   3.7048   2.1412   4.5251   2.3409   17.020   5.5156   18.581   5.7313 -1.561211 7.954183 
1 1 1   21    6   36 o   21.393   4.0689   6.3682   1.2959   4.9213   3.3577   7.2776   2.1105   18.124   6.8194   24.662   4.4408 -6.537151 8.137868 
1 1 1   21    7    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    7    2 o  121.017   2.0916  145.684   3.5588  127.648   6.5802  166.929   7.7506  112.914   2.9138  129.119   3.0014 -16.20549 4.183119 
1 1 1   21    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    7    5 o   64.538   1.3634   41.250   1.2329   48.571   2.7525   35.310   2.2333   69.671   1.9754   59.405   1.8798 10.26621 2.726837 
1 1 1   21    7    6 o  122.594   1.6106  149.779   2.7806  164.036   5.9873  137.417   5.1917  128.014   2.3385  117.174   2.2154 10.84042 3.221279 
1 1 1   21    7    7 o   42.142   1.6790   18.111   0.9700   15.080   2.1074   20.696   1.7971   38.807   2.7152   45.476   1.9759 -6.669476 3.358058 
1 1 1   21    7    8 o  132.520   1.5225  173.602   2.8183  150.881   5.0289  202.568   6.4113  122.784   2.0478  142.257   2.2534 -19.47250 3.044924 
1 1 1   21    7    9 o  161.093   1.8355  259.284   4.1707  245.901   7.9073  274.222   8.8258  156.710   2.5229  165.476   2.6668 -8.765747 3.671094 
1 1 1   21    7   10 o   97.660   1.4137   95.013   1.9380   89.266   3.5635  101.864   4.2486   94.442   1.8866  100.877   2.1058 -6.434441 2.827328 
1 1 1   21    7   11 o  137.462   1.6608  188.484   3.2036  199.495   7.0164  179.233   5.8952  141.130   2.4858  133.794   2.2031 7.336182 3.321573 
1 1 1   21    7   12 o   61.516   1.5755   37.926   1.3632   32.314   2.6388   43.923   2.8201   56.801   2.3229   66.231   2.1290 -9.429966 3.150944 
1 1 1   21    7   13 f  137.974   3.0692   0.0000   0.0000  ?   ?   190.998   8.4695  ?   ?   137.974   3.0692      ?      ? 
1 1 1   21    7   14 o  101.534   1.4000  103.280   2.0098   99.951   3.9967  106.647   4.0427   99.886   2.0006  103.182   1.9590 -3.295860 2.800057 
1 1 1   21    7   15 o  135.878   1.6352  185.206   3.1384  172.625   6.2054  198.079   6.3498  131.199   2.3649  140.557   2.2588 -9.358170 3.270310 
1 1 1   21    7   16 o   69.487   1.3679   48.423   1.3407   47.665   2.7832   49.127   2.5866   68.955   2.0181   70.019   1.8471 -1.063667 2.735812 
1 1 1   21    7   17 o  113.560   1.4801  128.279   2.3465  141.214   5.3084  118.032   4.2056  118.622   2.2375  108.497   1.9381 10.12431 2.960199 
1 1 1   21    7   18 o   35.694   1.9273   13.146   0.9324   10.506   2.0490   15.351   1.7111   32.283   3.1735   39.105   2.1878 -6.821934 3.854592 
1 1 1   21    7   19 o   31.392   2.1068   10.019   0.9234   11.228   1.7818   8.7183   1.9169   33.400   2.6673   29.384   3.2619 4.015812 4.213593 
1 1 1   21    7   20 o   70.607   1.3318   50.221   1.3210   53.247   2.5375   46.934   2.7556   72.853   1.7415   68.361   2.0155 4.492126 2.663614 
1 1 1   21    7   21 o   81.318   1.4338   66.150   1.6418   57.990   3.0812   75.457   3.5144   75.973   2.0278   86.663   2.0276 -10.68996 2.867638 
1 1 1   21    7   22 o  101.524   1.6594  104.011   2.3745  114.933   4.7892   93.272   4.7094  106.852   2.2411   96.196   2.4478 10.65538 3.318746 
1 1 1   21    7   23 o   43.144   1.8181   18.957   1.0944   21.003   2.0920   16.712   2.2948   45.650   2.2914   40.638   2.8235 5.012180 3.636247 
1 1 1   21    7   24 o   68.443   1.4519   47.489   1.3920   42.639   2.8907   51.994   2.6849   65.007   2.2234   71.879   1.8677 -6.871643 2.903735 
1 1 1   21    7   25 o   54.312   1.4886   29.799   1.1386   29.424   2.3931   30.139   2.1719   53.958   2.2176   54.667   1.9865 -0.7091599 2.977202 
1 1 1   21    7   26 o   34.392   2.0228   12.211   0.9491   16.890   2.0152   8.0456   1.7940   40.782   2.4707   28.002   3.2035 12.78026 4.045589 
1 1 1   21    7   27 o   32.807   2.2423   10.743   1.0083   15.372   2.4361   7.4742   1.7203   38.664   3.1503   26.950   3.1916 11.71394 4.484527 
1 1 1   21    7   28 o   23.487   2.8648   5.9292   0.9186   7.2929   1.8893   4.6387   1.7879   26.458   3.5703   20.516   4.4811 5.942104 5.729503 
1 1 1   21    7   29 o   22.653   3.3332   5.8965   1.0051   4.2977   2.4054   7.0441   1.7265   19.296   5.7815   26.009   3.3190 -6.712458 6.666453 
1 1 1   21    7   30 o   71.320   1.6245   52.110   1.6227   53.010   3.0259   51.069   3.4990   72.119   2.0979   70.521   2.4808 1.597321 3.248923 
1 1 1   21    7   31 o   12.547   3.6105   0.8969   0.9802  -0.0031   1.6558   2.2026   2.4023   10.080   4.3889   15.014   5.7342 -4.933634 7.221013 
1 1 1   21    7   32 o   24.418   3.0396   6.5157   0.9907   5.6340   1.6742   7.7937   2.4269   22.882   3.6584   25.954   4.8553 -3.071648 6.079287 
1 1 1   21    7   33 o   50.602   1.6438   26.544   1.1719   25.107   2.4084   27.906   2.2825   49.173   2.4490   52.032   2.1934 -2.858635 3.287588 
1 1 1   21    7   34 o   11.830   3.4431   0.9027   0.9396   1.6404   1.9476   0.2150   1.8155   13.085   5.1247   10.574   4.5997 2.511494 6.886183 
1 1 1   21    7   35 o   50.410   1.7984   26.763   1.2657   27.310   2.3409   26.118   2.7556   51.209   2.2856   49.611   2.7772 1.597897 3.596763 
1 1 1   21    8    0 f  124.760   1.8671  155.808   3.2939  152.279   6.5587  159.369   6.6171  123.340   2.6588  126.180   2.6221 -2.840424 3.734229 
1 1 1   21    8    1 o   76.522   2.3609   58.611   2.5526   60.140   5.2715   57.176   4.9490   77.487   3.4016   75.558   3.2750 1.929413 4.721868 
1 1 1   21    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    8    4 o  111.719   1.4478  124.114   2.2738  111.572   4.1933  138.971   4.9674  105.594   1.9856  117.844   2.1076 -12.24980 2.895606 
1 1 1   21    8    5 o  114.990   1.9863   0.0000   0.0000  ?   ?   132.317   4.5681  ?   ?   114.990   1.9863      ?      ? 
1 1 1   21    8    6 o  115.345   1.5088  133.509   2.4436  127.685   5.1640  138.741   4.6387  112.944   2.2861  117.747   1.9698 -4.802803 3.017672 
1 1 1   21    8    7 o  306.713   4.3639  944.120   26.769  944.120   26.769  ?   ?   306.713   4.3639  ?   ?       ?      ? 
1 1 1   21    8    8 o   97.625   1.4216   95.376   1.9609   89.251   3.8554  101.717   3.9905   94.434   2.0413  100.816   1.9791 -6.382050 2.843200 
1 1 1   21    8    9 f   31.781   1.7565   10.095   0.7881   10.949   1.6466   9.3112   1.5114   33.067   2.4898   30.494   2.4782 2.572491 3.512901 
1 1 1   21    8   10 o  138.864   1.7039  193.550   3.3212  186.384   7.0502  199.932   6.2792  136.414   2.5841  141.314   2.2217 -4.900055 3.407891 
1 1 1   21    8   11 o  201.443   2.1201  406.703   5.9885  407.811   12.964  405.753   11.130  201.662   3.2142  201.225   2.7655 0.4367523 4.240225 
1 1 1   21    8   12 o   13.473   3.8846   0.4559   1.2055   1.5206   2.1719  -0.8724   2.7095   14.480   5.4750   12.466   5.5121 2.014506 7.769124 
1 1 1   21    8   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    8   14 o  160.152   1.8364  257.181   4.1571  263.832   8.5186  250.841   8.1193  162.168   2.6265  158.136   2.5672 4.031738 3.672722 
1 1 1   21    8   15 o   60.574   1.4112   36.624   1.2029   39.389   2.5989   34.240   2.2395   62.690   2.0728   58.459   1.9154 4.230961 2.822327 
1 1 1   21    8   16 o   53.463   1.4974   29.088   1.1089   23.387   2.2825   34.474   2.1565   48.274   2.3641   58.651   1.8384 -10.37712 2.994803 
1 1 1   21    8   17 o   57.228   1.4006   32.554   1.0988   34.852   2.6204   30.895   1.8924   58.930   2.2233   55.525   1.7040 3.405140 2.801237 
1 1 1   21    8   18 o   78.108   1.3913   61.100   1.5341   66.478   3.2010   56.150   2.9460   81.403   1.9662   74.813   1.9689 6.590530 2.782535 
1 1 1   21    8   19 o   74.181   1.3579   54.798   1.4082   60.110   3.1642   50.537   2.5375   77.379   2.0446   70.983   1.7874 6.395485 2.715702 
1 1 1   21    8   20 o   39.723   1.6837   15.936   0.9319   20.026   1.9538   12.205   1.7818   44.634   2.1887   34.811   2.5592 9.822769 3.367427 
1 1 1   21    8   21 o   83.096   1.4709   69.311   1.7266   73.378   3.5789   65.520   3.3362   85.445   2.0943   80.746   2.0659 4.699310 2.941709 
1 1 1   21    8   22 o   54.759   1.5421   30.397   1.1808   27.006   2.4607   33.525   2.2702   51.768   2.3766   57.749   1.9656 -5.980301 3.084123 
1 1 1   21    8   23 o   26.404   2.0732   7.0675   0.7734   7.4557   1.5514   6.6816   1.5421   27.136   2.8585   25.672   3.0036 1.463909 4.146419 
1 1 1   21    8   24 o   74.388   1.5242   55.561   1.5790   58.316   3.5635   53.370   2.8355   75.977   2.3451   72.798   1.9475 3.178864 3.048314 
1 1 1   21    8   25 o   60.045   1.5535   36.467   1.3176   37.614   2.5989   35.288   2.6726   61.022   2.1295   59.068   2.2623 1.954491 3.106904 
1 1 1   21    8   26 o   12.027   3.3257   0.8710   0.8101   0.1260   1.3855   1.9200   1.9507   9.6741   4.1077   14.379   5.2313 -4.705151 6.651315 
1 1 1   21    8   27 o   60.194   1.7429   36.893   1.4822   38.787   2.9676   35.002   2.9614   61.765   2.4023   58.623   2.5258 3.141567 3.485790 
1 1 1   21    8   28 o   69.914   1.6768   49.805   1.6573   51.680   3.3300   47.948   3.2993   71.243   2.3371   68.586   2.4053 2.657173 3.353696 
1 1 1   21    8   29 o   8.9446   2.8222  -0.8761   0.7711  -2.1780   1.5360   0.4362   1.5483   7.3095   3.5244   10.580   4.4088 -3.270167 5.644377 
1 1 1   21    8   30 o   53.364   1.6652   29.269   1.2503   25.989   2.5037   32.542   2.4975   50.293   2.4891   56.435   2.2127 -6.142681 3.330441 
1 1 1   21    8   31 o   68.575   1.7473   48.328   1.6880   47.296   3.1949   49.484   3.5789   67.889   2.3530   69.260   2.5837 -1.370575 3.494553 
1 1 1   21    8   32 o   16.594   3.9723   3.2440   1.1138   3.7294   2.2794   2.7802   2.1780   17.557   5.6909   15.630   5.5433 1.926472 7.944521 
1 1 1   21    8   33 o   17.648   3.8819   3.8109   1.0561   3.6925   2.6542   3.8891   1.7541   17.225   6.1183   18.071   4.7793 -0.8462429 7.763701 
1 1 1   21    8   34 o   30.963   2.5496   10.721   1.0572   7.2591   2.1504   14.070   2.0797   25.423   4.2293   36.504   2.8487 -11.08098 5.099187 
1 1 1   21    8   35 o   13.244   3.7651   1.6981   1.0657   1.3916   1.9354   2.0736   2.3716   12.452   5.0269   14.037   5.6065 -1.585018 7.530152 
1 1 1   21    9    0 o   60.610   2.8731   36.810   2.4613   38.735   5.0166   34.956   4.8323   62.166   4.0348   59.054   4.0914 3.111813 5.746263 
1 1 1   21    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    9    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    9    3 o  206.290   2.7510  410.894   7.2142  487.523   20.653  369.758   11.087  220.417   4.6850  192.164   2.8847 28.25223 5.501899 
1 1 1   21    9    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    9    5 o   52.665   1.3053   27.562   0.9579   35.586   2.1105   20.893   1.7541   59.637   1.7694   45.693   1.9194 13.94389 2.610567 
1 1 1   21    9    6 o   85.502   1.8162   0.0000   0.0000  ?   ?    73.150   3.1058  ?   ?    85.502   1.8162      ?      ? 
1 1 1   21    9    7 o   71.897   1.2540   50.871   1.2558   40.652   2.2241   64.125   2.8846   63.740   1.7447   80.053   1.8017 -16.31295 2.507987 
1 1 1   21    9    8 o   80.881   1.8839   0.0000   0.0000  ?   ?    65.464   3.0474  ?   ?    80.881   1.8839      ?      ? 
1 1 1   21    9    9 o  129.603   1.6169  168.029   2.9600  172.963   6.1379  163.433   5.7170  131.436   2.3349  127.770   2.2372 3.665642 3.233732 
1 1 1   21    9   10 o  154.709   1.7587  238.291   3.8084  257.003   8.4818  223.042   6.9120  160.173   2.6477  149.246   2.3156 10.92679 3.517460 
1 1 1   21    9   11 o  265.475   2.6521  706.384   9.9148  729.498   21.145  685.977   18.669  269.509   3.9228  261.443   3.5703 8.066010 5.304276 
1 1 1   21    9   12 o  108.106   1.6411  117.037   2.5082  120.174   5.1087  114.011   4.9275  109.528   2.3322  106.684   2.3094 2.843391 3.282108 
1 1 1   21    9   13 o   78.340   2.7351   0.0000   0.0000  ?   ?    61.560   4.2854  ?   ?    78.340   2.7351      ?      ? 
1 1 1   21    9   14 o   74.763   1.2930   55.803   1.3619   59.757   2.9153   52.338   2.5559   77.235   1.8873   72.290   1.7678 4.945625 2.585937 
1 1 1   21    9   15 o   67.102   1.3083   44.449   1.2222   52.175   2.8262   38.563   2.1535   72.156   1.9584   62.048   1.7353 10.10859 2.616629 
1 1 1   21    9   16 o  112.861   1.5176  127.874   2.4149  125.402   5.0227  130.164   4.6510  111.793   2.2464  113.929   2.0412 -2.136383 3.035278 
1 1 1   21    9   17 o   73.430   1.3558   53.725   1.3720   56.666   3.2102   51.530   2.3962   75.150   2.1359   71.710   1.6707 3.440071 2.711692 
1 1 1   21    9   18 o   43.930   1.5248   19.700   0.9245   15.044   1.8708   24.250   1.8278   38.689   2.4178   49.172   1.8586 -10.48275 3.049641 
1 1 1   21    9   19 o   25.437   2.7481   6.5914   0.9527   8.5002   2.1166   5.0289   1.7326   28.969   3.6533   21.905   4.1064 7.063437 5.496295 
1 1 1   21    9   20 o   17.403   2.5756   3.3966   0.6725   0.6881   1.4899   5.6248   1.2257   11.179   4.4504   23.628   2.5938 -12.44906 5.151145 
1 1 1   21    9   21 o   68.438   1.5061   47.091   1.4567   49.714   2.9491   44.532   2.8785   70.326   2.0967   66.549   2.1627 3.777397 3.012208 
1 1 1   21    9   22 o   79.460   1.5157   63.682   1.6980   68.804   3.3731   58.491   3.4191   82.708   2.0391   76.212   2.2432 6.496117 3.031485 
1 1 1   21    9   23 o   50.315   1.5671   25.468   1.1118   26.530   2.3531   24.518   2.1074   51.293   2.2938   49.337   2.1357 1.956310 3.134149 
1 1 1   21    9   24 o   72.882   1.4487   53.665   1.4657   52.399   3.2686   54.694   2.6573   72.035   2.2688   73.728   1.8021 -1.692535 2.897368 
1 1 1   21    9   25 o   74.434   1.4170   55.569   1.4805   60.988   3.2594   51.060   2.7126   77.706   2.0973   71.161   1.9059 6.544250 2.833917 
1 1 1   21    9   26 o   24.227   2.6575   6.1394   0.8698   4.3622   1.5882   8.2913   1.9231   20.103   4.0923   28.352   3.3914 -8.249126 5.314951 
1 1 1   21    9   27 o   22.739   3.5783   5.7163   1.1161   6.4604   2.4299   5.0842   2.0644   24.068   5.1957   21.409   4.9214 2.659880 7.156545 
1 1 1   21    9   28 o   12.516   3.5773   0.9303   0.9710   0.4454   1.7603   1.5268   2.1658   11.195   4.6853   13.837   5.4072 -2.642479 7.154688 
1 1 1   21    9   29 o   38.890   2.0624   15.439   1.1122   13.941   1.9476   17.434   2.5928   36.831   2.6440   40.949   3.1658 -4.117989 4.124730 
1 1 1   21    9   30 o   64.307   1.6998   42.600   1.5365   38.984   3.1549   46.034   2.9952   61.523   2.5640   67.091   2.2322 -5.568649 3.399549 
1 1 1   21    9   31 o   27.895   2.5703   8.2266   0.9850   8.6354   2.3101   7.9227   1.7172   28.277   4.0849   27.512   3.1209 0.7645817 5.140607 
1 1 1   21    9   32 o   14.663   3.7089   2.2370   1.0199   3.4222   2.0521   1.0660   2.0275   16.923   5.3912   12.402   5.0950 4.520475 7.417845 
1 1 1   21    9   33 o   33.121   2.7894   12.193   1.2936   10.715   2.6358   13.618   2.5405   30.866   4.2697   35.376   3.5908 -4.509718 5.578879 
1 1 1   21    9   34 o   15.352   4.2204   2.1115   1.4836   4.0888   2.5190  -0.7219   3.6096   17.819   5.9836   12.886   5.9534 4.933388 8.440719 
1 1 1   21    9   35 o   14.823   4.3643   1.9172   1.5489  -0.0676   4.4759   2.9676   2.3685   14.134   6.5681   15.512   5.7489 -1.377337 8.728662 
1 1 1   21   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    2 o   10.922   3.2220  -1.6280   1.0427   1.5268   1.8371  -5.7692   2.4115   13.834   5.0724   8.0108   3.9745 5.822920 6.444029 
1 1 1   21   10    3 o   78.403   1.9121   0.0000   0.0000  ?   ?    61.508   2.9983  ?   ?    78.403   1.9121      ?      ? 
1 1 1   21   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    5 o   66.694   1.3605   43.475   1.2558   55.093   2.9891   35.058   2.1658   74.197   2.0143   59.191   1.8295 15.00581 2.721066 
1 1 1   21   10    6 o  151.357   2.4792   0.0000   0.0000  ?   ?   229.358   7.5049  ?   ?   151.357   2.4792      ?      ? 
1 1 1   21   10    7 o  105.140   2.0350   0.0000   0.0000  ?   ?   110.635   4.2793  ?   ?   105.140   2.0350      ?      ? 
1 1 1   21   10    8 o  137.333   2.4237   0.0000   0.0000  ?   ?   188.839   6.6570  ?   ?   137.333   2.4237      ?      ? 
1 1 1   21   10    9 o   12.120   3.4535   0.5197   0.9322   1.2380   1.6835  -0.3717   2.0890   12.896   4.8333   11.344   4.9342 1.551754 6.907015 
1 1 1   21   10   10 o  279.329   2.6818  782.603   10.586  815.508   21.811  751.570   20.570  285.021   3.8262  273.638   3.7586 11.38263 5.363536 
1 1 1   21   10   11 o   12.147   3.9224  -1.9598   1.4842  -1.6220   3.2379  -2.2456   2.7402   13.064   5.8842   11.231   5.1881 1.833585 7.844757 
1 1 1   21   10   12 o   34.678   3.5656   0.0000   0.0000  ?   ?    12.079   2.4730  ?   ?    34.678   3.5656      ?      ? 
1 1 1   21   10   13 o   9.9518   3.1885  -1.8474   1.0057  -3.5819   1.8616   0.1905   2.1873   7.5511   3.6929   12.352   5.1988 -4.801395 6.376904 
1 1 1   21   10   14 o   56.979   1.3551   32.457   1.0858   33.638   2.3378   31.433   2.0275   57.939   2.0175   56.019   1.8097 1.920536 2.710181 
1 1 1   21   10   15 o  128.784   1.4573  166.292   2.6531  164.198   5.3699  168.336   5.2439  127.977   2.0980  129.591   2.0233 -1.614090 2.914633 
1 1 1   21   10   16 o  136.144   1.6158  185.469   3.1024  168.226   5.8798  204.730   6.5679  129.468   2.2708  142.820   2.2994 -13.35149 3.231639 
1 1 1   21   10   17 o   37.635   1.6234   14.218   0.8636   14.045   1.6927   14.398   1.7633   37.403   2.2627   37.867   2.3283 -0.4631271 3.246700 
1 1 1   21   10   18 o   69.370   1.3647   46.485   1.2707   58.558   3.3208   39.002   2.0582   76.364   2.1744   62.376   1.6499 13.98716 2.729439 
1 1 1   21   10   19 o   21.532   2.8395   5.2230   0.8453   8.6661   1.6620   1.6589   1.7203   29.320   2.8341   13.744   4.9213 15.57581 5.679041 
1 1 1   21   10   20 o   49.117   1.6705   24.084   1.1518   28.355   2.5313   20.518   2.1135   53.077   2.3846   45.156   2.3403 7.921345 3.341099 
1 1 1   21   10   21 o   24.649   2.6426   7.0046   0.8050   2.1043   1.5667   12.184   1.6558   14.513   4.7189   34.784   2.3801 -20.27120 5.285122 
1 1 1   21   10   22 o   41.349   1.6166   17.221   0.9451   16.850   1.8586   17.606   1.9231   40.898   2.2722   41.801   2.3003 -0.9032555 3.233277 
1 1 1   21   10   23 o   67.224   1.4589   45.325   1.3744   47.896   3.0290   43.189   2.5160   68.931   2.1971   65.518   1.9201 3.412544 2.917872 
1 1 1   21   10   24 o   84.587   1.4246   72.114   1.7041   73.163   3.4376   71.083   3.3792   85.196   2.0174   83.978   2.0119 1.217827 2.849213 
1 1 1   21   10   25 o   47.842   1.6801   23.275   1.1305   20.650   2.2733   25.872   2.2487   45.109   2.5197   50.574   2.2232 -5.464767 3.360298 
1 1 1   21   10   26 o   46.567   1.6138   21.638   1.0272   24.481   2.5037   19.661   1.7418   49.034   2.5530   44.101   1.9748 4.932762 3.227659 
1 1 1   21   10   27 o   51.157   1.5701   26.470   1.1058   27.289   2.5743   25.854   1.9384   51.751   2.4872   50.563   1.9168 1.187607 3.140159 
1 1 1   21   10   28 o   33.915   1.9503   11.760   0.9318   13.320   1.9876   10.383   1.7541   36.024   2.7587   31.806   2.7575 4.217941 3.900501 
1 1 1   21   10   29 o   42.091   2.1585   18.388   1.2796   20.939   2.6481   16.002   2.4760   44.969   2.9443   39.212   3.1572 5.757397 4.317071 
1 1 1   21   10   30 o   57.136   1.9483   33.835   1.5721   31.795   3.1396   35.881   3.1488   55.351   2.8361   58.921   2.6721 -3.569519 3.896569 
1 1 1   21   10   31 o   45.078   1.8783   20.997   1.1872   20.582   2.1965   21.486   2.5835   44.704   2.4567   45.452   2.8421 -0.7475510 3.756681 
1 1 1   21   10   32 o   10.995   2.8398   0.1116   0.7249  -2.1381   1.3425   2.7525   1.5759   6.5769   3.2003   15.413   4.6922 -8.836263 5.679660 
1 1 1   21   10   33 o   14.578   3.8948   2.3369   1.1078   2.6665   1.9968   1.9261   2.4883   15.043   5.3104   14.113   5.6990 0.9303026 7.789680 
1 1 1   21   10   34 o   46.621   1.9622   22.972   1.2860   22.880   2.4207   23.077   2.7433   46.682   2.5928   46.561   2.9459 0.1209145 3.924419 
1 1 1   21   10   35 o   23.114   4.1533   6.8756   1.2672   7.5295   3.7386   6.5403   1.9169   22.162   7.2895   24.066   3.9827 -1.903759 8.306548 
1 1 1   21   11    0 o  217.970   4.3493  476.534   18.960  476.534   18.960  ?   ?   217.970   4.3493  ?   ?       ?      ? 
1 1 1   21   11    1 o   81.849   1.3383   67.032   1.5490   66.407   3.0874   67.661   3.1089   81.467   1.8949   82.232   1.8903 -0.7653275 2.676512 
1 1 1   21   11    2 o   60.006   2.0887   36.035   2.5068   36.035   2.5068  ?   ?    60.006   2.0887  ?   ?       ?      ? 
1 1 1   21   11    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   11    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   11    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   11    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   11    8 o  113.024   2.2206   0.0000   0.0000  ?   ?   127.884   5.0196  ?   ?   113.024   2.2206      ?      ? 
1 1 1   21   11    9 f  258.995   3.5216   0.0000   0.0000  ?   ?   672.863   18.242  ?   ?   258.995   3.5216      ?      ? 
1 1 1   21   11   10 o  123.971   1.5525  153.368   2.7000  161.000   5.9105  146.949   4.9705  126.790   2.3308  121.152   2.0514 5.638481 3.104968 
1 1 1   21   11   11 o  213.745   3.0096   0.0000   0.0000  ?   ?   458.164   12.866  ?   ?   213.745   3.0096      ?      ? 
1 1 1   21   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   11   13 f  115.535   2.0819   0.0000   0.0000  ?   ?   133.755   4.8107  ?   ?   115.535   2.0819      ?      ? 
1 1 1   21   11   14 o   99.035   1.3941   96.335   1.9142  117.455   4.5189   80.815   3.3208  108.253   2.0872   89.817   1.8487 18.43618 2.788188 
1 1 1   21   11   15 o  157.604   1.6808  249.509   3.7358  243.321   7.7353  255.289   7.2253  155.687   2.4842  159.522   2.2647 -3.834885 3.361590 
1 1 1   21   11   16 o   30.590   2.1234   9.5213   0.8784   13.824   1.9077   5.8491   1.6282   37.093   2.5715   24.086   3.3798 13.00635 4.246880 
1 1 1   21   11   17 o   84.617   1.3732   71.760   1.6419   74.355   3.3915   69.326   3.1826   86.094   1.9696   83.139   1.9140 2.955170 2.746434 
1 1 1   21   11   18 o  118.747   1.5344  141.180   2.5693  153.035   5.4589  130.640   4.8538  123.431   2.2113  114.062   2.1277 9.369591 3.068714 
1 1 1   21   11   19 o   50.515   1.3564   25.737   0.9596   21.083   1.8801   30.588   1.9599   45.815   2.0518   55.215   1.7748 -9.399864 2.712897 
1 1 1   21   11   20 o   48.136   1.5972   23.661   1.0635   28.772   2.0982   18.407   2.1565   53.522   1.9601   42.749   2.5223 10.77374 3.194396 
1 1 1   21   11   21 o   24.584   2.6804   6.1611   0.9306   5.9351   1.8893   6.3805   1.8340   24.125   3.9157   25.044   3.6615 -0.9194527 5.360896 
1 1 1   21   11   22 o   39.556   1.8359   16.138   0.9959   19.802   1.9323   12.242   2.0552   44.345   2.1787   34.766   2.9557 9.579086 3.671889 
1 1 1   21   11   23 o   12.735   3.6278   0.8149   1.0168   0.2703   2.0367   1.3578   2.0306   11.862   5.0056   13.608   5.2525 -1.746255 7.255680 
1 1 1   21   11   24 o   49.552   1.5423   24.944   1.0653   23.080   2.2917   26.564   1.9907   47.761   2.3992   51.342   1.9386 -3.581825 3.084502 
1 1 1   21   11   25 o   49.639   1.8193   25.050   1.2613   24.831   2.7648   25.233   2.3194   49.368   2.8002   49.910   2.3235 -0.5422897 3.638653 
1 1 1   21   11   26 o   76.124   1.5417   58.621   1.6519   60.549   3.5328   56.927   3.1027   77.247   2.2867   75.000   2.0685 2.247147 3.083421 
1 1 1   21   11   27 o   32.297   2.4266   10.872   1.0973   9.9871   2.3040   11.677   2.0951   30.934   3.7241   33.661   3.1120 -2.727777 4.853224 
1 1 1   21   11   28 o   10.943   3.3415  -0.4215   1.0016  -1.9261   1.9538   1.1612   2.0552   8.8876   4.1879   12.999   5.2080 -4.110955 6.682954 
1 1 1   21   11   29 o   43.817   1.7559   19.700   1.0874   20.668   2.1934   18.748   2.1565   44.902   2.4424   42.731   2.5234 2.171700 3.511830 
1 1 1   21   11   30 o   76.836   1.5115   60.348   1.6420   58.826   3.2901   61.864   3.2778   75.844   2.1690   77.828   2.1058 -1.983391 3.023074 
1 1 1   21   11   31 o   35.898   2.3743   13.545   1.1976   11.772   2.2057   15.652   2.6204   33.377   3.3043   38.419   3.4103 -5.042068 4.748525 
1 1 1   21   11   32 o   32.418   2.0859   11.063   0.9561   10.798   1.9046   11.330   1.9200   32.015   2.9746   32.821   2.9250 -0.8059959 4.171816 
1 1 1   21   11   33 o   22.979   3.6659   6.4327   1.1603   7.5848   2.5160   5.4467   2.1535   24.909   5.2181   21.049   5.1504 3.859798 7.331758 
1 1 1   21   11   34 o   18.271   3.9466   4.2809   1.2073   2.4392   2.5590   5.9259   2.2856   14.801   5.8514   21.741   5.2975 -6.939739 7.893217 
1 1 1   21   11   35 o   19.001   4.6440   4.9002   1.3743   5.9996   4.6510   4.4390   1.9507   19.224   7.7796   18.778   5.0738 0.4459820 9.287929 
1 1 1   21   12    0 o   82.556   1.3714   68.080   1.5985   62.847   3.0689   73.768   3.3362   79.251   1.9362   85.861   1.9428 -6.609871 2.742878 
1 1 1   21   12    1 o   84.422   2.0450   0.0000   0.0000  ?   ?    71.323   3.4529  ?   ?    84.422   2.0450      ?      ? 
1 1 1   21   12    2 o   18.677   3.0761   3.6427   0.7987   3.3577   1.5852   3.9322   1.6097   17.937   4.4374   19.416   4.2613 -1.479620 6.152193 
1 1 1   21   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   12    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   12    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   12    7 o   51.006   1.4722   26.193   1.0532   23.114   2.1535   29.141   2.0613   48.051   2.2408   53.961   1.9100 -5.910465 2.944391 
1 1 1   21   12    8 o   79.715   2.0984   0.0000   0.0000  ?   ?    63.612   3.3454  ?   ?    79.715   2.0984      ?      ? 
1 1 1   21   12    9 o  168.788   2.5744   0.0000   0.0000  ?   ?   285.398   8.6907  ?   ?   168.788   2.5744      ?      ? 
1 1 1   21   12   10 o   96.942   1.4284   93.473   1.9280  100.138   4.3807   88.234   3.4437   99.998   2.1904   93.886   1.8340 6.111900 2.856780 
1 1 1   21   12   11 o   67.229   1.8427   45.158   1.7462   50.706   3.7018   40.203   3.3055   71.126   2.6023   63.332   2.6096 7.793785 3.685362 
1 1 1   21   12   12 o   69.506   1.6807   45.767   1.3974   56.838   4.4513   40.701   2.0367   75.250   2.9577   63.762   1.5971 11.48794 3.361346 
1 1 1   21   12   13 o   95.488   1.5230   90.294   2.0324  105.237   4.6111   78.517   3.6342  102.457   2.2502   88.518   2.0528 13.93938 3.045905 
1 1 1   21   12   14 o   98.035   1.3892   96.096   1.8927   98.341   4.2731   94.310   3.3976   99.039   2.1573   97.031   1.7508 2.008232 2.778344 
1 1 1   21   12   15 o   53.898   1.2191   28.695   0.9008   32.010   2.1719   26.345   1.5391   56.507   1.9218   51.289   1.5004 5.218277 2.438132 
1 1 1   21   12   16 o   94.203   1.4342   89.419   1.8983   79.055   3.8400   99.551   3.7540   88.760   2.1631   99.646   1.8837 -10.88522 2.868332 
1 1 1   21   12   17 o   51.450   1.3628   27.021   0.9620   22.757   2.0951   30.640   1.7787   47.607   2.2004   55.293   1.6084 -7.685932 2.725600 
1 1 1   21   12   18 o   60.313   1.5097   36.562   1.2863   38.022   2.5498   35.076   2.5958   61.537   2.0717   59.090   2.1965 2.446953 3.019402 
1 1 1   21   12   19 o   29.779   2.0894   9.3191   0.8156   7.1332   1.8954   10.970   1.4316   26.523   3.5732   33.036   2.1666 -6.513437 4.178786 
1 1 1   21   12   20 o   39.998   1.6680   16.013   0.9387   18.392   2.0275   13.962   1.7480   42.748   2.3715   37.248   2.3464 5.499573 3.336085 
1 1 1   21   12   21 o   18.857   3.0674   3.7881   0.8987   6.2024   1.7295   1.1766   1.8708   24.701   3.5010   13.013   5.0377 11.68740 6.134795 
1 1 1   21   12   22 f   27.851   2.3710   7.8841   0.9333   7.5141   1.8217   8.2729   1.9139   27.181   3.3510   28.520   3.3553 -1.338800 4.742032 
1 1 1   21   12   23 o   83.499   1.4541   70.215   1.7157   72.376   3.5359   68.177   3.3331   84.738   2.0864   82.261   2.0259 2.476509 2.908153 
1 1 1   21   12   24 o   37.908   1.8382   14.582   0.9853   14.795   1.9630   14.368   1.9784   38.192   2.5699   37.624   2.6291 0.5675278 3.676495 
1 1 1   21   12   25 o   22.355   2.8808   5.4883   0.8481   6.6232   1.5329   4.0827   1.8985   25.446   3.0121   19.264   4.9116 6.181787 5.761693 
1 1 1   21   12   26 o   46.979   1.7720   22.548   1.1489   21.762   2.5958   23.172   2.0613   46.135   2.8133   47.823   2.1551 -1.688557 3.543909 
1 1 1   21   12   27 o   55.515   1.6125   31.250   1.2561   32.591   2.7402   30.115   2.3194   56.553   2.4227   54.478   2.1287 2.074570 3.225046 
1 1 1   21   12   28 o   18.794   3.2411   4.0142   0.8568   4.7339   1.5114   3.0720   1.9784   20.949   3.7423   16.640   5.2927 4.308924 6.482108 
1 1 1   21   12   29 o   50.215   1.8613   26.129   1.2985   27.719   2.4023   24.260   2.8262   52.056   2.3074   48.374   2.9212 3.681599 3.722606 
1 1 1   21   12   30 o   42.452   2.0897   19.055   1.1866   17.136   2.8078   20.460   2.0552   40.236   3.4892   44.668   2.3005 -4.432388 4.179312 
1 1 1   21   12   31 o   49.801   2.0018   25.781   1.4047   28.597   3.0075   23.313   2.6358   52.310   2.8747   47.293   2.7867 5.017673 4.003649 
1 1 1   21   12   32 o   18.052   3.8105   3.8803   1.1701   1.6497   2.4576   5.9075   2.2333   13.878   5.6400   22.226   5.1254 -8.347106 7.620957 
1 1 1   21   12   33 o   28.428   3.0514   9.3383   1.1276   8.1777   2.5958   10.230   1.9937   25.985   5.1785   30.870   3.2292 -4.885342 6.102795 
1 1 1   21   12   34 o   33.030   2.5523   12.147   1.1652   10.451   2.4699   13.661   2.2057   30.417   4.0601   35.644   3.0941 -5.227146 5.104677 
1 1 1   21   12   35 o   12.326   3.8865   0.3699   1.3845   1.3332   2.8692  -0.5284   2.6757   13.405   5.8059   11.247   5.1681 2.157862 7.772917 
1 1 1   21   13    0 o   74.909   1.3263   55.883   1.3974   51.745   2.5897   60.733   3.0351   71.913   1.8006   77.905   1.9480 -5.992172 2.652676 
1 1 1   21   13    1 o  111.024   1.4265  122.966   2.2212  118.297   4.0888  128.520   4.8630  108.729   1.8803  113.319   2.1457 -4.589935 2.852983 
1 1 1   21   13    2 o  101.437   2.2168   0.0000   0.0000  ?   ?   102.989   4.4974  ?   ?   101.437   2.2168      ?      ? 
1 1 1   21   13    3 o  193.354   2.1130  374.483   5.7667  339.926   11.265  410.726   11.815  184.207   3.0577  202.500   2.9173 -18.29291 4.226099 
1 1 1   21   13    4 o   20.709   2.6053   4.5477   0.7211   6.4696   1.4531   2.6542   1.4316   25.415   2.8586   16.004   4.3565 9.411823 5.210680 
1 1 1   21   13    5 o   30.327   1.7316   9.2084   0.7426   9.2221   1.4776   9.1945   1.4930   30.350   2.4343   30.304   2.4634 0.4595947E-01 3.463244 
1 1 1   21   13    6 o  226.865   3.3304   0.0000   0.0000  ?   ?   515.896   15.111  ?   ?   226.865   3.3304      ?      ? 
1 1 1   21   13    7 o  113.165   2.3549   0.0000   0.0000  ?   ?   128.228   5.3299  ?   ?   113.165   2.3549      ?      ? 
1 1 1   21   13    8 o  129.095   2.4439   0.0000   0.0000  ?   ?   166.911   6.3099  ?   ?   129.095   2.4439      ?      ? 
1 1 1   21   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   13   10 o  194.305   2.9549   0.0000   0.0000  ?   ?   378.587   11.483  ?   ?   194.305   2.9549      ?      ? 
1 1 1   21   13   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   13   12 o  119.727   2.2528   0.0000   0.0000  ?   ?   143.684   5.3944  ?   ?   119.727   2.2528      ?      ? 
1 1 1   21   13   13 o   40.149   1.7393   16.063   0.9673   21.621   2.1473   11.508   1.7603   46.434   2.3122   33.864   2.5990 12.57003 3.478697 
1 1 1   21   13   14 o   58.849   1.5549   34.665   1.2855   41.180   2.7218   28.834   2.4361   64.085   2.1236   53.614   2.2719 10.47097 3.109830 
1 1 1   21   13   15 o   33.922   1.8938   11.916   0.8530   9.7106   1.9845   13.578   1.4961   31.050   3.1957   36.795   2.0330 -5.745001 3.787522 
1 1 1   21   13   16 o   81.393   1.4652   66.147   1.6782   72.545   3.6342   60.657   3.1181   85.024   2.1372   77.762   2.0049 7.261909 2.930363 
1 1 1   21   13   17 o   32.559   1.8669   10.500   0.8397   14.457   1.9292   7.4496   1.4868   37.914   2.5442   27.204   2.7328 10.70947 3.733776 
1 1 1   21   13   18 o   59.297   1.5175   35.175   1.2559   33.789   2.2702   36.892   2.8109   58.018   1.9565   60.576   2.3201 -2.558571 3.034918 
1 1 1   21   13   19 o   59.738   1.4817   35.932   1.2461   31.331   2.4484   40.701   2.5375   55.822   2.1930   63.654   1.9932 -7.831676 2.963454 
1 1 1   21   13   20 o   44.367   1.6785   19.944   1.0377   18.398   2.2333   21.286   1.9384   42.719   2.6140   46.015   2.1063 -3.295738 3.357006 
1 1 1   21   13   21 o   20.418   2.5658   4.2686   0.7050   6.7492   1.6374   2.3931   1.2380   25.797   3.1735   15.038   4.0325 10.75924 5.131507 
1 1 1   21   13   22 o  136.269   1.8768  188.103   3.5888  192.679   6.7584  182.922   7.6523  138.153   2.4460  134.385   2.8472 3.767853 3.753556 
1 1 1   21   13   23 o   44.194   1.8031   19.954   1.1013   18.159   2.4238   21.449   2.0183   42.285   2.8660   46.104   2.1889 -3.818859 3.606281 
1 1 1   21   13   24 o   47.378   1.6371   22.432   1.0841   27.516   2.4453   18.383   1.9476   52.132   2.3453   42.624   2.2847 9.507862 3.274184 
1 1 1   21   13   25 o   20.782   3.0856   4.5436   0.8596   6.2484   2.0859   3.3485   1.4623   24.014   4.5093   17.550   4.2131 6.463840 6.171207 
1 1 1   21   13   26 o   93.686   1.5202   88.806   2.0111   95.524   4.1933   82.615   3.8646   97.079   2.1597   90.293   2.1400 6.786331 3.040416 
1 1 1   21   13   27 o   26.802   2.7553   7.9350   0.9482   11.425   1.9292   4.5619   1.8647   33.338   2.8934   20.265   4.6899 13.07333 5.510653 
1 1 1   21   13   28 o   15.025   4.1314   1.6707   1.3363   2.9952   2.3316  -0.1075   3.1304   16.622   5.7509   13.429   5.9329 3.193213 8.262700 
1 1 1   21   13   29 o   28.848   2.5580   8.8108   1.0356   10.386   2.1443   7.3390   2.0029   31.433   3.4108   26.263   3.8132 5.170048 5.116053 
1 1 1   21   13   30 o   58.187   1.7746   34.412   1.4369   44.811   3.2471   26.158   2.5774   66.003   2.4598   50.371   2.5584 15.63210 3.549136 
1 1 1   21   13   31 f   24.968   2.7015   6.8435   0.9045   9.2621   1.9384   4.7278   1.6957   29.543   3.2807   20.393   4.2928 9.150089 5.402905 
1 1 1   21   13   32 o   56.223   1.7047   32.799   1.3540   34.640   2.7156   30.969   2.7003   57.849   2.3472   54.597   2.4729 3.252930 3.409492 
1 1 1   21   13   33 o   14.296   3.7686   2.2318   1.0207   2.3808   1.8524   2.0490   2.2733   14.445   5.1133   14.147   5.5374 0.2975521 7.537139 
1 1 1   21   13   34 o   26.421   2.6104   7.7813   0.9612   6.9212   2.0122   8.5678   1.8401   24.739   4.0668   28.103   3.2739 -3.364229 5.220851 
1 1 1   21   13   35 o   17.129   4.7730   3.8310   1.5952   7.4711   4.2609   1.6527   2.5498   20.887   7.7168   13.370   5.6194 7.516717 9.546039 
1 1 1   21   14    0 o   99.655   1.3962   99.419   1.9668  102.571   3.9229   96.249   3.9444  101.242   1.9374   98.069   2.0110 3.172409 2.792471 
1 1 1   21   14    1 o  100.255   1.4224  100.543   2.0106  101.566   4.2240   99.613   3.8369  100.738   2.0965   99.771   1.9229 0.9670486 2.844785 
1 1 1   21   14    2 o   48.875   1.3581   23.909   0.9385   23.495   1.8893   24.318   1.8647   48.454   1.9496   49.296   1.8913 -0.8426971 2.716236 
1 1 1   21   14    3 o   89.985   1.4117   79.968   1.7725   93.542   4.0550   69.427   3.1488   96.676   2.0972   83.294   1.8902 13.38185 2.823324 
1 1 1   21   14    4 o  102.641   1.4645  104.915   2.1163   93.545   3.9475  118.054   4.5619   96.678   2.0416  108.604   2.1002 -11.92602 2.929005 
1 1 1   21   14    5 o  167.941   2.5609   0.0000   0.0000  ?   ?   282.436   8.6016  ?   ?   167.941   2.5609      ?      ? 
1 1 1   21   14    6 o   45.555   1.5507   20.681   0.9938   24.017   2.1320   17.768   1.8616   48.980   2.1764   42.129   2.2094 6.851368 3.101312 
1 1 1   21   14    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   14    8 o  197.208   3.1202   0.0000   0.0000  ?   ?   389.953   12.306  ?   ?   197.208   3.1202      ?      ? 
1 1 1   21   14    9 o  202.707   2.9226   0.0000   0.0000  ?   ?   411.964   11.849  ?   ?   202.707   2.9226      ?      ? 
1 1 1   21   14   10 o  141.133   3.2062   0.0000   0.0000  ?   ?   199.910   9.0501  ?   ?   141.133   3.2062      ?      ? 
1 1 1   21   14   11 o  101.712   1.5012  103.699   2.1578  101.066   4.3622  106.276   4.2701  100.429   2.1718  102.994   2.0730 -2.565460 3.002322 
1 1 1   21   14   12 o  131.557   2.2977   0.0000   0.0000  ?   ?   173.525   6.0457  ?   ?   131.557   2.2977      ?      ? 
1 1 1   21   14   13 o   74.452   1.3761   55.270   1.4365   67.289   3.1058   44.928   2.6726   81.949   1.8949   66.955   1.9958 14.99402 2.752125 
1 1 1   21   14   14 o   50.098   1.4078   25.170   0.9963   25.430   1.9476   24.899   2.0398   50.366   1.9335   49.829   2.0468 0.5364914 2.815628 
1 1 1   21   14   15 o   36.722   1.6405   13.415   0.8253   12.718   1.4193   14.383   1.9722   35.611   1.9927   37.832   2.6066 -2.220802 3.281017 
1 1 1   21   14   16 o   63.955   1.3744   40.835   1.2369   37.558   2.2979   44.655   2.6788   61.196   1.8775   66.713   2.0077 -5.517372 2.748754 
1 1 1   21   14   17 f   14.255   2.9148   2.0553   0.6592   1.0721   1.3578   2.9829   1.2810   11.684   4.3484   16.826   3.8827 -5.142019 5.829556 
1 1 1   21   14   18 o   50.806   1.4767   25.997   1.0543   27.070   2.0122   24.816   2.2149   51.927   1.9375   49.685   2.2289 2.241299 2.953315 
1 1 1   21   14   19 o  106.948   1.5842  114.848   2.3914  104.672   4.5957  125.887   4.9859  102.014   2.2525  111.883   2.2282 -9.868507 3.168343 
1 1 1   21   14   20 o   47.665   1.7156   22.917   1.1543   24.588   2.3132   21.252   2.3040   49.414   2.3406   45.916   2.5089 3.498184 3.431208 
1 1 1   21   14   21 o   59.359   1.4337   35.507   1.2004   38.342   2.3962   32.661   2.4054   61.752   1.9401   56.966   2.1112 4.785900 2.867307 
1 1 1   21   14   22 o   42.005   1.6280   18.006   0.9483   22.361   1.9200   13.756   1.8739   47.122   2.0373   36.888   2.5400 10.23362 3.256088 
1 1 1   21   14   23 o   27.312   2.6738   7.6624   1.0316   7.9872   2.1412   7.3605   1.9907   27.857   3.8431   26.766   3.7186 1.090939 5.347641 
1 1 1   21   14   24 f   13.367   3.3230   0.7404   0.9956   3.2287   1.7695  -2.4607   2.2764   17.240   4.9000   9.4949   4.4898 7.744814 6.645908 
1 1 1   21   14   25 o   21.730   3.0034   5.1583   0.9044   7.9411   1.9108   2.6573   1.7172   27.725   3.4460   15.736   4.9200 11.98819 6.006787 
1 1 1   21   14   26 o   28.437   2.4120   8.3635   0.9660   7.2561   1.8555   9.5662   2.0152   26.448   3.5078   30.427   3.3116 -3.979313 4.824038 
1 1 1   21   14   27 o   12.791   3.5449   1.2328   0.8968   1.6036   2.2118   0.9800   1.5084   14.036   5.4686   11.545   4.5123 2.490856 7.089829 
1 1 1   21   14   28 o   13.587   3.9781   0.7310   1.2750   1.9077   2.0029  -1.3302   3.5082   14.167   5.2795   13.007   5.9523 1.159816 7.956295 
1 1 1   21   14   29 o   26.167   3.2282   7.7226   1.1136   8.5463   1.9845   6.6693   2.5375   28.453   3.4873   23.881   5.4335 4.572065 6.456371 
1 1 1   21   14   30 o   14.370   3.5224   2.2038   0.8686   2.2979   1.9169   2.1258   1.5882   14.695   5.2016   14.045   4.7511 0.6496067 7.044829 
1 1 1   21   14   31 o   11.661   3.7259  -0.7444   1.3206   0.5868   2.1350  -2.9030   3.4621   11.899   5.0771   11.423   5.4546 0.4760132 7.451804 
1 1 1   21   14   32 o   43.507   2.1554   20.515   1.2748   16.595   2.7648   23.869   2.3654   39.129   3.5329   47.885   2.4699 -8.755772 4.310712 
1 1 1   21   14   33 o   16.776   3.7231   2.8069   1.1548  -0.2212   2.0459   6.7307   2.6511   10.531   4.7125   23.021   5.7653 -12.49041 7.446205 
1 1 1   21   14   34 o   33.987   2.7352   12.991   1.2966   11.858   2.7371   14.011   2.4637   32.194   4.2510   35.779   3.4430 -3.585064 5.470386 
1 1 1   21   15    0 o  202.480   2.0935  410.595   5.9933  416.879   12.190  404.518   11.790  204.000   2.9877  200.959   2.9335 3.041153 4.187077 
1 1 1   21   15    1 o   54.425   1.2911   29.645   0.9929   31.534   2.0122   27.805   1.9599   56.138   1.7922   52.712   1.8591 3.425259 2.582259 
1 1 1   21   15    2 o  114.447   1.9581   0.0000   0.0000  ?   ?   131.082   4.4820  ?   ?   114.447   1.9581      ?      ? 
1 1 1   21   15    3 o   68.712   1.3011   46.966   1.2575   52.872   2.7341   41.936   2.3286   72.687   1.8807   64.736   1.7985 7.950447 2.602258 
1 1 1   21   15    4 o  136.814   2.2443   0.0000   0.0000  ?   ?   187.386   6.1409  ?   ?   136.814   2.2443      ?      ? 
1 1 1   21   15    5 o   47.073   1.3549   22.155   0.8993   22.668   1.8954   21.691   1.7111   47.589   1.9914   46.556   1.8377 1.033562 2.709781 
1 1 1   21   15    6 o   19.633   2.6386   4.1228   0.7156   6.7246   1.4838   1.6988   1.3824   25.905   2.8639   13.360   4.4326 12.54548 5.277267 
1 1 1   21   15    7 o   17.124   3.1286   3.0634   0.7635   2.8170   1.6282   3.2809   1.4377   16.528   4.7011   17.720   4.1293 -1.191980 6.257129 
1 1 1   21   15    8 o   32.784   1.8946   10.756   0.8769   11.216   1.8340   10.334   1.6804   33.453   2.7411   32.114   2.6162 1.338585 3.789273 
1 1 1   21   15    9 o  227.754   3.3363   0.0000   0.0000  ?   ?   520.651   15.197  ?   ?   227.754   3.3363      ?      ? 
1 1 1   21   15   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   15   11 o   11.966   3.4510   0.4400   0.9337   1.0813   1.6343  -0.4147   2.1780   12.419   4.7335   11.513   5.0230 0.9059887 6.901924 
1 1 1   21   15   12 o   62.650   1.2698   39.238   1.1189   45.911   2.3624   33.233   2.1258   67.704   1.7446   57.597   1.8454 10.10711 2.539558 
1 1 1   21   15   13 o   83.941   1.3592   70.417   1.6092   65.203   3.0474   76.250   3.4099   80.662   1.8890   87.221   1.9548 -6.559143 2.718351 
1 1 1   21   15   14 o   35.035   1.7058   11.990   0.8243   16.097   1.9784   9.0562   1.4131   40.035   2.4708   30.035   2.3524 10.00030 3.411553 
1 1 1   21   15   15 o  103.496   1.5805  107.446   2.3007  108.779   4.9152  106.273   4.3254  104.077   2.3613  102.916   2.1014 1.160934 3.160984 
1 1 1   21   15   16 o   43.402   1.7054   19.881   0.9698   13.919   2.1688   24.702   1.7541   37.171   2.9174   49.633   1.7671 -12.46274 3.410816 
1 1 1   21   15   17 f   42.036   1.7419   17.655   1.0227   22.343   2.2426   13.726   1.8801   47.139   2.3787   36.932   2.5453 10.20649 3.483753 
1 1 1   21   15   18 o   62.105   1.5366   38.712   1.3358   39.509   2.9307   38.044   2.4545   62.666   2.3383   61.543   1.9941 1.122303 3.073183 
1 1 1   21   15   19 o   68.525   1.3880   47.030   1.3276   48.624   2.9583   45.733   2.4084   69.549   2.1268   67.502   1.7840 2.047020 2.775943 
1 1 1   21   15   20 o   71.510   1.4978   51.358   1.5122   48.608   2.8938   54.368   3.1672   69.516   2.0814   73.504   2.1545 -3.988159 2.995659 
1 1 1   21   15   21 o   28.977   2.1709   8.6966   0.8577   5.9750   1.6927   11.492   1.7388   24.222   3.4941   33.732   2.5773 -9.509962 4.341832 
1 1 1   21   15   22 o   73.022   1.5222   53.876   1.5674   49.659   3.1549   58.039   3.1150   70.149   2.2488   75.895   2.0522 -5.746056 3.044399 
1 1 1   21   15   23 o   16.104   3.6841   2.6048   0.9709   1.6620   1.7848   3.7294   2.1289   13.684   5.0015   18.524   5.4106 -4.839414 7.368114 
1 1 1   21   15   24 o   63.567   1.6267   40.499   1.4427   45.708   3.2870   36.425   2.5713   67.117   2.4487   60.017   2.1421 7.100441 3.253446 
1 1 1   21   15   25 o   34.056   1.8996   11.997   0.8893   10.457   1.9507   13.286   1.6343   31.920   3.0556   36.192   2.2578 -4.271145 3.799275 
1 1 1   21   15   26 o   13.134   3.7259   1.1405   1.0455   1.1336   1.9077   1.1489   2.3132   12.727   5.0456   13.541   5.4837 -0.8144522 7.451786 
1 1 1   21   15   27 o   50.843   1.7407   26.404   1.2477   29.605   2.5713   23.387   2.4238   53.868   2.3866   47.817   2.5344 6.050320 3.481301 
1 1 1   21   15   28 o   19.687   3.4224   4.4479   1.1610   7.2100   1.8217  -0.4055   3.2010   26.197   3.4769   13.178   5.8959 13.01932 6.844730 
1 1 1   21   15   29 o   27.574   3.0660   8.2396   1.1542   10.476   2.6327   6.4942   2.0552   31.060   4.2381   24.089   4.4317 6.971464 6.132011 
1 1 1   21   15   30 o   66.056   1.6379   44.728   1.5259   49.969   3.1979   39.945   2.9184   69.768   2.2918   62.344   2.3405 7.423756 3.275778 
1 1 1   21   15   31 o   37.066   2.0666   14.481   1.0757   16.690   2.1873   12.343   2.1166   39.967   2.7363   34.165   3.0976 5.802269 4.133142 
1 1 1   21   15   32 o   21.717   3.8013   5.9035   1.1634   6.4051   2.1596   5.3176   2.5221   23.173   4.8196   20.261   5.8798 2.911873 7.602652 
1 1 1   21   15   33 o   8.8687   2.8837  -1.0526   0.8513  -2.1596   1.6681   0.1014   1.7388   7.5638   3.6532   10.174   4.4629 -2.609694 5.767434 
1 1 1   21   15   34 o   30.053   3.9907   11.577   1.6095   9.9441   3.5389   12.939   2.9522   26.682   6.6482   33.423   4.4164 -6.741270 7.981427 
1 1 1   21   16    0 o  131.915   1.6491  174.255   3.0648  173.242   6.4420  175.174   5.8460  131.542   2.4486  132.288   2.2096 -0.7464294 3.298190 
1 1 1   21   16    1 o  207.755   2.1077  432.451   6.1916  421.902   12.352  443.053   12.414  205.211   3.0097  210.299   2.9515 -5.088394 4.215406 
1 1 1   21   16    2 o   16.162   2.9669   2.7259   0.7083   1.7388   1.4807   3.6311   1.3578   13.628   4.5875   18.696   3.7636 -5.068164 5.933767 
1 1 1   21   16    3 o  123.766   1.5328  153.255   2.6654  154.626   5.7231  152.061   4.9889  124.275   2.3026  123.257   2.0238 1.018585 3.065571 
1 1 1   21   16    4 o   75.710   1.2279   56.243   1.2910   69.636   3.0259   46.277   2.2518   83.416   1.8138   68.005   1.6556 15.41092 2.455752 
1 1 1   21   16    5 o   67.958   1.2848   46.155   1.2323   41.822   2.3716   50.842   2.5651   64.643   1.8344   71.274   1.7995 -6.631523 2.569643 
1 1 1   21   16    6 o  158.098   2.5892   0.0000   0.0000  ?   ?   250.405   8.1869  ?   ?   158.098   2.5892      ?      ? 
1 1 1   21   16    7 o   71.924   2.1463   0.0000   0.0000  ?   ?    51.800   3.0874  ?   ?    71.924   2.1463      ?      ? 
1 1 1   21   16    8 f  150.383   2.7567  226.710   8.2913  226.710   8.2913  ?   ?   150.383   2.7567  ?   ?       ?      ? 
1 1 1   21   16    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   16   10 o  191.743   2.8086   0.0000   0.0000  ?   ?   368.975   10.770  ?   ?   191.743   2.8086      ?      ? 
1 1 1   21   16   11 o   83.082   1.4398   69.331   1.6858   73.617   3.3024   64.862   3.4437   85.720   1.9263   80.444   2.1404 5.276230 2.879577 
1 1 1   21   16   12 o   78.740   1.3608   62.468   1.5030   53.444   3.0106   71.464   3.0013   73.018   2.0615   84.462   1.7767 -11.44345 2.721520 
1 1 1   21   16   13 o   43.027   1.3664   18.560   0.8302   18.589   1.6097   18.530   1.7142   43.064   1.8690   42.990   1.9937 0.7459259E-01 2.732764 
1 1 1   21   16   14 o   28.125   2.1463   8.0436   0.8375   6.0979   1.6404   10.073   1.7111   24.595   3.3349   31.654   2.7028 -7.059425 4.292657 
1 1 1   21   16   15 o  112.882   1.5205  127.891   2.4264  133.632   4.9213  122.309   4.7862  115.384   2.1326  110.381   2.1680 5.003654 3.041098 
1 1 1   21   16   16 o   57.507   1.2779   33.173   1.0391   34.118   2.0859   32.234   2.0705   58.325   1.7882   56.689   1.8262 1.636040 2.555884 
1 1 1   21   16   17 o   50.368   1.4471   25.401   1.0194   31.648   2.1934   19.977   1.9046   56.146   1.9533   44.591   2.1357 11.55484 2.894226 
1 1 1   21   16   18 o   43.086   1.6806   18.942   1.0024   21.618   1.9016   15.959   2.1197   46.384   2.0498   39.788   2.6637 6.595707 3.361122 
1 1 1   21   16   19 o  100.702   1.4279  102.143   2.0265   95.843   4.1441  108.171   3.9659   97.631   2.1223  103.774   1.9109 -6.142899 2.855820 
1 1 1   21   16   20 o   16.753   3.7201   2.8662   0.9908   3.6157   2.0797   2.1842   1.8924   18.427   5.3367   15.079   5.1844 3.347980 7.440266 
1 1 1   21   16   21 o   59.553   1.4611   35.780   1.2267   33.703   2.5068   37.770   2.4023   57.837   2.1671   61.269   1.9605 -3.432117 2.922260 
1 1 1   21   16   22 o   82.116   1.5197   68.087   1.7535   79.737   3.6342   57.225   3.3884   88.945   2.0429   75.287   2.2503 13.65746 3.039341 
1 1 1   21   16   23 o   82.686   1.6304   68.805   1.8964   79.374   4.0980   59.701   3.5297   88.560   2.3137   76.811   2.2977 11.74870 3.260756 
1 1 1   21   16   24 o   44.843   1.5151   20.376   0.9586   19.688   1.9692   21.028   1.8678   44.082   2.2335   45.604   2.0478 -1.522015 3.030169 
1 1 1   21   16   25 o   61.512   1.6435   38.977   1.3980   32.465   2.9460   44.857   2.6604   56.428   2.6104   66.595   1.9974 -10.16676 3.286947 
1 1 1   21   16   26 o   28.038   2.6171   8.1604   1.0230   7.6523   1.8340   8.8013   2.3132   27.159   3.3763   28.917   3.9997 -1.758032 5.234213 
1 1 1   21   16   27 o   19.265   3.3521   4.1462   0.9014   4.4790   1.9784   3.8676   1.6558   19.896   4.9789   18.634   4.4895 1.261873 6.704153 
1 1 1   21   16   28 o   13.849   3.9512   0.4983   1.3743   2.8846   2.3747  -2.7802   3.2625   16.310   5.7877   11.389   5.3804 4.921546 7.902312 
1 1 1   21   16   29 o   39.077   1.9260   15.852   1.0530   16.318   1.9661   15.314   2.2671   39.818   2.4689   38.336   2.9569 1.481098 3.852069 
1 1 1   21   16   30 o   12.444   3.6253   0.8759   1.0564   1.6005   1.8893  -0.0430   2.3962   13.165   5.0695   11.724   5.1837 1.441829 7.250612 
1 1 1   21   16   31 o   53.714   1.9729   30.454   1.4735   33.012   2.7648   27.534   3.1549   56.428   2.4499   51.000   3.0931 5.427975 3.945767 
1 1 1   21   16   32 o   20.146   3.5076   4.9004   0.9864   5.3944   2.1688   4.4882   1.8094   20.925   5.1989   19.368   4.7100 1.557270 7.015164 
1 1 1   21   16   33 o   50.469   2.2418   27.849   1.5582   22.505   3.2440   32.787   2.9983   45.228   3.5863   55.710   2.6909 -10.48241 4.483610 
1 1 1   21   16   34 o   34.259   4.0655   14.263   1.5819   17.440   4.9336   12.764   2.3286   34.425   7.3791   34.092   3.4151 0.3328133 8.131009 
1 1 1   21   17    0 o  196.891   2.0629  387.824   5.7340  405.132   12.002  371.991   10.979  201.083   2.9844  192.700   2.8488 8.383347 4.125831 
1 1 1   21   17    1 o  265.801   2.6193  707.380   9.8030  732.530   20.936  685.234   18.435  270.197   3.8741  261.404   3.5262 8.792847 5.238588 
1 1 1   21   17    2 o  140.592   1.6424  197.555   3.2603  184.126   6.2515  212.192   6.8137  135.609   2.3050  145.575   2.3403 -9.966019 3.284781 
1 1 1   21   17    3 o   73.831   1.2116   53.492   1.2312   62.739   2.9676   46.934   2.1043   79.174   1.8741   68.489   1.5363 10.68555 2.423263 
1 1 1   21   17    4 o  139.385   1.6662  194.587   3.2794  193.782   6.7645  195.345   6.3652  139.099   2.4316  139.672   2.2786 -0.5731049 3.332355 
1 1 1   21   17    5 o   57.743   1.3695   33.473   1.1066   26.791   2.1320   40.686   2.3009   51.730   2.0607   63.757   1.8045 -12.02697 2.739069 
1 1 1   21   17    6 f   83.917   1.4174   70.539   1.6624   70.911   3.0597   70.097   3.6403   84.168   1.8176   83.665   2.1755 0.5021362 2.834900 
1 1 1   21   17    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   17    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   17    9 o   59.382   1.2729   35.269   1.0669   36.551   2.2333   34.096   2.0429   60.411   1.8484   58.352   1.7505 2.059120 2.545763 
1 1 1   21   17   10 o  117.700   2.1467   0.0000   0.0000  ?   ?   138.848   5.0534  ?   ?   117.700   2.1467      ?      ? 
1 1 1   21   17   11 o   24.122   2.1795   5.6556   0.7103   7.0257   1.8217   4.7800   1.1643   26.422   3.4474   21.822   2.6678 4.600060 4.359036 
1 1 1   21   17   12 o  103.944   1.4122  108.309   2.0758  109.123   4.1841  107.508   4.1195  104.330   2.0052  103.557   1.9890 0.7732162 2.824367 
1 1 1   21   17   13 o   41.418   1.3899   17.205   0.8121   17.117   1.6896   17.286   1.5636   41.312   2.0449   41.524   1.8828 -0.2127571 2.779709 
1 1 1   21   17   14 o   78.832   1.4227   62.309   1.5840   63.323   3.2809   61.363   3.0628   79.446   2.0649   78.219   1.9578 1.226219 2.845475 
1 1 1   21   17   15 o   70.315   1.3858   49.118   1.3430   53.358   3.1672   45.997   2.3316   72.896   2.1724   67.733   1.7212 5.162560 2.771634 
1 1 1   21   17   16 o   20.271   3.1730   4.3820   0.8837   3.7755   1.8831   4.9183   1.6650   18.863   4.9350   21.679   3.9895 -2.815920 6.345938 
1 1 1   21   17   17 o  102.476   1.5220  105.305   2.1891  108.979   4.7616  102.178   4.0520  104.093   2.2872  100.859   2.0087 3.234398 3.044041 
1 1 1   21   17   18 o   38.126   1.6491   14.627   0.8873   13.234   1.7326   16.088   1.8186   36.260   2.3891   39.991   2.2738 -3.731224 3.298175 
1 1 1   21   17   19 o   67.054   1.4807   45.278   1.3911   44.513   3.0013   45.939   2.5928   66.495   2.2568   67.614   1.9173 -1.119232 2.961325 
1 1 1   21   17   20 o   69.835   1.3556   49.062   1.3370   52.636   2.7003   45.558   2.6481   72.365   1.8657   67.305   1.9672 5.060211 2.711267 
1 1 1   21   17   21 o   70.402   1.5855   49.905   1.5753   45.361   3.0198   54.860   3.2932   67.056   2.2517   73.749   2.2327 -6.692719 3.170962 
1 1 1   21   17   22 o   50.299   1.6999   25.585   1.1985   25.697   2.5989   25.488   2.2241   50.358   2.5804   50.240   2.2135 0.1176796 3.399746 
1 1 1   21   17   23 o   29.742   2.0018   8.9772   0.8381   9.6737   1.8063   8.3743   1.5636   30.794   2.9330   28.690   2.7251 2.104010 4.003542 
1 1 1   21   17   24 o   16.831   3.4108   3.0882   0.8980   1.7203   2.1934   4.0366   1.5206   14.344   5.4789   19.318   4.0641 -4.974133 6.821678 
1 1 1   21   17   25 f   25.853   2.5344   6.9182   0.9212   5.8399   1.7357   8.1377   1.9630   23.692   3.6630   28.014   3.5037 -4.321692 5.068869 
1 1 1   21   17   26 o   13.041   3.5200   1.1625   0.9673  -0.1690   2.0244   2.3808   1.8524   10.998   4.8202   15.084   5.1311 -4.086169 7.040066 
1 1 1   21   17   27 o   31.797   2.8663   11.714   1.0720   7.4066   2.5620   14.813   1.8432   25.542   5.1959   38.053   2.4219 -12.51108 5.732660 
1 1 1   21   17   28 o   13.755   3.8577   1.3161   1.1186   2.1166   1.7203  -0.1720   3.1979   14.185   4.9367   13.326   5.9294 0.8592634 7.715483 
1 1 1   21   17   29 o   30.165   3.0868   10.132   1.2075   9.1699   2.8447   10.841   2.0982   28.204   5.2392   32.126   3.2655 -3.922379 6.173567 
1 1 1   21   17   30 o   50.689   1.8372   26.590   1.3125   29.027   2.8047   24.447   2.4668   52.822   2.6549   48.555   2.5402 4.266689 3.674383 
1 1 1   21   17   31 o   18.093   3.5372   4.0074   1.0052   2.1043   2.5958   5.2101   1.6404   14.665   5.8625   21.522   3.9594 -6.856645 7.074316 
1 1 1   21   17   32 o   18.135   3.7686   3.6273   1.0771   1.2196   1.7633   7.4066   2.7679   12.066   4.8283   24.204   5.7875 -12.13847 7.537107 
1 1 1   21   17   33 o   16.468   3.7615   3.4047   1.0091   2.8662   2.0275   3.9383   2.0091   15.291   5.3557   17.645   5.2833 -2.353728 7.523088 
1 1 1   21   17   34 o   41.501   2.8404   19.676   1.6542   19.848   3.5512   19.526   3.0966   41.291   4.3002   41.710   3.7120 -0.4195061 5.680754 
1 1 1   21   18    0 o  228.642   2.3219  524.332   7.4933  518.529   15.483  529.775   14.521  227.393   3.4044  229.891   3.1583 -2.497665 4.643821 
1 1 1   21   18    1 o  137.541   1.7188  190.120   3.3131  180.197   7.0410  198.939   6.2577  134.122   2.6248  140.959   2.2197 -6.836929 3.437548 
1 1 1   21   18    2 o  157.544   1.7239  247.776   3.8106  259.593   8.3313  237.816   7.0226  160.980   2.5877  154.109   2.2784 6.870285 3.447804 
1 1 1   21   18    3 o   48.538   1.2961   23.624   0.8805   23.052   1.9046   24.115   1.6374   47.987   1.9845   49.089   1.6678 -1.101509 2.592256 
1 1 1   21   18    4 o  237.848   2.4740  567.740   8.3128  565.518   17.059  569.852   16.214  237.372   3.5933  238.325   3.4017 -0.9531097 4.948013 
1 1 1   21   18    5 o   72.797   1.7648   53.674   1.7871   42.587   3.5758   64.752   3.5727   65.185   2.7428   80.409   2.2216 -15.22363 3.529670 
1 1 1   21   18    6 o  112.272   1.6818  126.284   2.6703  125.998   5.3207  126.572   5.3606  112.145   2.3722  112.399   2.3846 -0.2542801 3.363637 
1 1 1   21   18    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   18    8 o  274.269   2.7591  757.340   10.698  752.403   21.670  762.153   21.129  273.357   3.9637  275.181   3.8391 -1.823883 5.518113 
1 1 1   21   18    9 o  102.182   1.9662   0.0000   0.0000  ?   ?   104.608   4.0182  ?   ?   102.182   1.9662      ?      ? 
1 1 1   21   18   10 o   39.155   1.3817   15.430   0.7584   14.362   1.5974   16.395   1.4438   37.852   2.1101   40.457   1.7844 -2.604820 2.763441 
1 1 1   21   18   11 o   57.424   1.3791   32.819   1.1129   37.528   2.4361   28.858   2.0490   61.187   1.9907   53.661   1.9092 7.525719 2.758251 
1 1 1   21   18   12 o   90.161   1.4381   81.509   1.8271   81.847   3.8461   81.202   3.4806   90.327   2.1290   89.995   1.9338 0.3319244 2.876121 
1 1 1   21   18   13 o  106.177   1.4696  112.798   2.1907  117.316   4.7647  108.951   4.0550  108.119   2.2034  104.234   1.9452 3.884811 2.939174 
1 1 1   21   18   14 f   80.250   1.3664   64.565   1.5418   65.185   3.2963   64.020   2.8969   80.596   2.0449   79.903   1.8128 0.6931763 2.732724 
1 1 1   21   18   15 o   61.283   1.3927   37.640   1.2053   39.435   2.5129   35.985   2.3163   62.682   2.0045   59.885   1.9340 2.796841 2.785348 
1 1 1   21   18   16 o   85.402   1.3629   72.899   1.6388   79.543   3.5328   67.151   3.0566   89.005   1.9846   81.798   1.8684 7.207779 2.725726 
1 1 1   21   18   17 o   55.185   1.2536   30.305   0.9704   34.508   2.1535   26.858   1.7664   58.631   1.8365   51.739   1.7070 6.891380 2.507299 
1 1 1   21   18   18 f   61.085   1.3772   37.381   1.1835   39.257   2.5498   35.755   2.2088   62.499   2.0399   59.672   1.8508 2.826427 2.754322 
1 1 1   21   18   19 o   77.107   1.4022   59.585   1.5231   63.845   3.2625   55.855   2.8570   79.670   2.0475   74.545   1.9163 5.124908 2.804341 
1 1 1   21   18   20 o   35.266   2.0347   12.710   0.9909   11.621   2.1903   13.609   1.8094   33.815   3.2387   36.717   2.4640 -2.902264 4.069491 
1 1 1   21   18   21 o   30.294   2.3713   9.4407   1.0030   7.7322   2.0029   11.154   2.0091   27.470   3.6456   33.117   3.0333 -5.646488 4.742532 
1 1 1   21   18   22 o   38.824   1.8431   15.290   1.0078   17.458   2.0920   13.274   1.9446   41.498   2.5207   36.151   2.6895 5.346848 3.686108 
1 1 1   21   18   23 o   37.202   2.0557   13.712   1.0525   18.309   2.5590   10.500   1.7879   42.310   3.0241   32.095   2.7853 10.21461 4.111359 
1 1 1   21   18   24 o   9.2858   2.9294  -0.9535   0.7868  -2.1350   1.3763   0.6236   1.8371   6.8179   3.2973   11.754   4.8428 -4.935934 5.858710 
1 1 1   21   18   25 o   32.577   2.5564   11.393   1.1165   8.6139   2.4361   13.744   2.0613   28.538   4.2682   36.617   2.8147 -8.078753 5.112731 
1 1 1   21   18   26 o   14.332   3.1008   1.6980   0.8202  -0.4239   1.4961   4.2731   1.8155   9.1038   4.0530   19.560   4.6939 -10.45578 6.201576 
1 1 1   21   18   27 o   11.960   3.5573   0.5662   1.0222   0.7680   1.9384   0.3410   2.1627   12.028   4.9677   11.892   5.0931 0.1359625 7.114618 
1 1 1   21   18   28 o   23.922   3.4241   6.5743   1.0949   5.6463   2.5590   7.2683   1.9139   21.699   5.7880   26.146   3.6600 -4.446863 6.848144 
1 1 1   21   18   29 o   26.530   2.9045   7.5332   1.0728   6.7062   1.8985   8.6077   2.4668   25.026   3.7931   28.035   4.3996 -3.008835 5.808907 
1 1 1   21   18   30 o   21.071   2.9953   5.1156   0.8633   3.7417   1.8340   6.3375   1.6312   17.763   4.9693   24.379   3.3456 -6.616488 5.990567 
1 1 1   21   18   31 o   37.907   2.5127   15.600   1.3442   17.172   2.7771   14.125   2.6051   39.812   3.4877   36.002   3.6179 3.810188 5.025302 
1 1 1   21   18   32 f   27.913   3.0792   8.7313   1.2013   10.159   2.7218   7.6032   2.1504   29.765   4.5721   26.061   4.1256 3.703497 6.158353 
1 1 1   21   18   33 f   49.476   2.1067   26.223   1.4729   25.451   2.9706   26.981   2.9215   48.674   3.0516   50.278   2.9053 -1.604435 4.213411 
1 1 1   21   19    0 o  323.121   2.9746  1048.92   13.585  1054.57   27.756  1043.51   26.610  323.945   4.2840  322.297   4.1281 1.647583 5.949277 
1 1 1   21   19    1 o  154.927   1.7775  239.881   3.8839  254.042   8.2268  227.217   7.3574  159.241   2.5831  150.614   2.4425 8.627121 3.555040 
1 1 1   21   19    2 o   11.566   3.6481  -1.0765   1.2221  -0.4209   2.2671  -1.8432   2.6511   11.785   5.1334   11.347   5.1849 0.4379740 7.296223 
1 1 1   21   19    3 o  153.233   1.7330  235.497   3.7419  229.245   7.7937  241.272   7.1977  151.260   2.5762  155.206   2.3188 -3.945938 3.466074 
1 1 1   21   19    4 o  199.433   2.1105  398.872   5.9517  395.934   11.990  401.768   11.818  198.698   3.0171  200.169   2.9520 -1.470612 4.221077 
1 1 1   21   19    5 o   54.089   1.7539   29.219   1.3370   31.522   2.8570   27.193   2.5129   56.082   2.5471   52.095   2.4118 3.986595 3.507821 
1 1 1   21   19    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   19    7 o  149.836   1.7764  225.143   3.7639  223.915   7.5633  226.360   7.4926  149.426   2.5308  150.246   2.4935 -0.8199463 3.552763 
1 1 1   21   19    8 o  153.382   2.4054   0.0000   0.0000  ?   ?   235.923   7.3789  ?   ?   153.382   2.4054      ?      ? 
1 1 1   21   19    9 o   76.976   1.2886   59.368   1.4024   57.661   2.8047   61.074   2.8047   75.867   1.8484   78.084   1.7960 -2.216927 2.577254 
1 1 1   21   19   10 o   26.741   1.9690   7.4307   0.6894   6.0180   1.6466   8.4480   1.1858   24.451   3.3671   29.030   2.0423 -4.579069 3.938089 
1 1 1   21   19   11 o   54.641   1.3096   29.913   1.0109   32.069   2.0705   27.857   1.9753   56.565   1.8302   52.717   1.8735 3.848007 2.619105 
1 1 1   21   19   12 o   77.411   1.3209   59.986   1.4390   69.605   3.0228   51.247   2.7464   83.331   1.8138   71.492   1.9208 11.83900 2.641793 
1 1 1   21   19   13 o   45.567   1.4781   20.890   0.9435   20.115   2.0214   21.568   1.7695   44.759   2.2581   46.374   1.9078 -1.615414 2.956117 
1 1 1   21   19   14 o  108.436   1.5496  117.815   2.3265  120.388   5.3146  115.811   4.1380  109.434   2.4282  107.438   1.9258 1.996284 3.099133 
1 1 1   21   19   15 o   53.644   1.4828   28.963   1.0985   28.394   2.4945   29.411   1.9630   53.143   2.3469   54.145   1.8127 -1.002064 2.965499 
1 1 1   21   19   16 o   72.283   1.3244   52.465   1.3480   52.218   2.8447   52.688   2.5620   72.106   1.9726   72.460   1.7679 -0.3545303 2.648859 
1 1 1   21   19   17 o   62.758   1.3559   39.535   1.2029   40.781   2.4576   38.342   2.3562   63.724   1.9283   61.792   1.9066 1.932144 2.711733 
1 1 1   21   19   18 o   61.493   1.4286   37.797   1.2253   40.323   2.7617   35.783   2.2026   63.302   2.1814   59.685   1.8452 3.617348 2.857145 
1 1 1   21   19   19 o   15.366   3.4775   2.3284   0.8379   3.1949   1.9968   1.7019   1.4438   17.421   5.2774   13.311   4.5300 4.110509 6.954977 
1 1 1   21   19   20 f   82.536   1.4910   68.499   1.7244   70.410   3.7724   66.890   3.1764   83.549   2.2576   81.523   1.9482 2.025963 2.981977 
1 1 1   21   19   21 o   55.890   1.5218   31.158   1.1804   28.376   2.0736   34.833   2.7402   53.071   1.9536   58.708   2.3338 -5.636452 3.043525 
1 1 1   21   19   22 o   44.770   1.8673   20.521   1.1689   17.744   2.3992   23.160   2.2794   41.728   2.8748   47.813   2.3837 -6.084614 3.734529 
1 1 1   21   19   23 o   9.1260   2.8162  -0.2215   0.6863  -0.8110   1.6067   0.2181   1.1981   9.0235   4.0979   9.2285   3.8641 -0.2050705 5.632400 
1 1 1   21   19   24 o   42.899   1.9425   18.797   1.1696   18.656   2.1811   18.960   2.5221   42.790   2.5486   43.008   2.9321 -0.2183952 3.884938 
1 1 1   21   19   25 o   27.684   2.2265   7.9214   0.8671   9.1238   1.7879   6.7891   1.6835   29.765   3.0034   25.602   3.2877 4.162642 4.453012 
1 1 1   21   19   26 o   34.286   2.5843   12.311   1.2502   13.468   2.6327   11.265   2.3808   35.806   3.6763   32.766   3.6331 3.040234 5.168617 
1 1 1   21   19   27 o   20.840   3.2038   4.8822   0.9152   4.7124   1.9323   5.0350   1.7388   20.351   4.8163   21.329   4.2262 -0.9783249 6.407648 
1 1 1   21   19   28 o   10.203   3.4632  -1.4638   1.0151  -1.5790   1.4223  -1.1766   3.5451   7.4092   3.5249   12.997   5.9624 -5.587359 6.926414 
1 1 1   21   19   29 o   18.262   3.8103   3.6704   1.0070   6.1839   2.7064   2.1811   1.6036   22.420   5.9398   14.105   4.7741 8.314987 7.620556 
1 1 1   21   19   30 o   40.850   2.2635   17.548   1.2953   21.154   2.8815   14.604   2.3531   44.602   3.2303   37.099   3.1714 7.502396 4.526907 
1 1 1   21   19   31 o   32.902   2.1048   11.520   0.9791   11.643   1.9415   11.394   1.9753   33.109   2.9319   32.695   3.0208 0.4144516 4.209687 
1 1 1   21   19   32 o   11.183   3.6002  -1.4772   1.3266   0.9277   1.9354  -6.7185   4.2179   11.761   4.9169   10.604   5.2601 1.156864 7.200341 
1 1 1   21   19   33 o   22.920   3.3532   6.2999   1.0818   9.4863   2.3962   3.6772   1.9722   28.827   4.1560   17.012   5.2634 11.81567 6.706416 
1 1 1   21   20    0 o  123.258   1.4590  152.149   2.5409  150.737   5.1947  153.502   4.9736  122.694   2.1170  123.822   2.0084 -1.128304 2.918045 
1 1 1   21   20    1 o   64.149   1.4209   40.990   1.2338   42.443   3.0075   39.979   2.0920   65.095   2.3101   63.203   1.6550 1.892769 2.841733 
1 1 1   21   20    2 o  108.516   1.5360  116.802   2.3211  129.211   5.3115  107.170   4.1226  113.573   2.3384  103.458   1.9924 10.11519 3.072067 
1 1 1   21   20    3 o   64.589   1.6684   41.891   1.5173   39.776   3.1427   43.865   2.9338   63.003   2.4941   66.176   2.2166 -3.173504 3.336740 
1 1 1   21   20    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   20    5 o   66.708   1.9042   0.0000   0.0000  ?   ?    44.565   2.5405  ?   ?    66.708   1.9042      ?      ? 
1 1 1   21   20    6 f   98.279   1.4077   96.834   1.9543   93.195   3.9506  100.396   3.8676   96.446   2.0481  100.113   1.9316 -3.667191 2.815304 
1 1 1   21   20    7 o  159.589   1.8382  255.369   4.1461  242.814   8.0886  268.572   8.5064  155.567   2.5997  163.610   2.5996 -8.043655 3.676452 
1 1 1   21   20    8 o   55.141   1.3328   30.328   1.0330   32.575   2.2487   28.419   1.9108   57.017   1.9720   53.265   1.7937 3.752224 2.665685 
1 1 1   21   20    9 o   88.704   1.3502   78.890   1.6831   78.207   3.5881   79.494   3.1703   88.330   2.0311   89.078   1.7795 -0.7485199 2.700361 
1 1 1   21   20   10 o  144.980   1.9295  210.989   3.9499  203.581   7.5848  219.040   8.2422  142.345   2.6642  147.616   2.7918 -5.271225 3.859018 
1 1 1   21   20   11 o   59.761   1.3147   35.798   1.1021   35.866   2.3808   35.740   2.0521   59.803   1.9905   59.719   1.7181 0.8350754E-01 2.629478 
1 1 1   21   20   12 o   34.155   1.4000   11.797   0.6684   10.199   1.3763   13.305   1.2995   31.878   2.1586   36.431   1.7835 -4.552504 2.800051 
1 1 1   21   20   13 o   43.793   1.5579   19.176   0.9566   23.359   2.0613   15.554   1.7848   48.236   2.1367   39.350   2.2679 8.885929 3.115889 
1 1 1   21   20   14 o   90.837   1.4039   82.828   1.8032   83.491   3.5789   82.154   3.6342   91.207   1.9620   90.466   2.0086 0.7407608 2.807782 
1 1 1   21   20   15 o   63.090   1.3787   39.873   1.2257   41.850   2.6112   38.123   2.3101   64.551   2.0226   61.629   1.8742 2.921890 2.757469 
1 1 1   21   20   16 o   26.300   2.6035   7.1890   0.8738   11.950   2.0060   3.5144   1.5483   34.402   2.9155   18.197   4.3142 16.20487 5.206996 
1 1 1   21   20   17 f   41.591   1.6913   17.442   0.9929   16.540   2.0122   18.321   1.9599   40.516   2.4832   42.666   2.2968 -2.149647 3.382544 
1 1 1   21   20   18 o   74.250   1.3569   55.392   1.4230   59.790   2.9184   51.207   2.7771   77.130   1.8919   71.369   1.9456 5.760864 2.713741 
1 1 1   21   20   19 o   52.002   1.4850   27.226   1.0920   26.954   2.1596   27.504   2.2088   51.742   2.0869   52.262   2.1131 -0.5206718 2.969954 
1 1 1   21   20   20 o   24.327   2.6992   6.1427   0.8883   8.1992   1.9415   4.4083   1.6374   28.329   3.4267   20.325   4.1713 8.004164 5.398340 
1 1 1   21   20   21 o   37.364   2.1114   14.266   1.1067   16.807   2.2733   11.855   2.1565   40.659   2.7956   34.069   3.1650 6.589931 4.222850 
1 1 1   21   20   22 o   39.732   1.7934   15.986   1.0008   13.262   1.8862   19.065   2.1320   36.119   2.6111   43.346   2.4592 -7.227119 3.586900 
1 1 1   21   20   23 o   11.564   3.5000  -0.1031   1.0624   0.9708   1.9784  -1.3486   2.2948   12.651   5.0926   10.478   4.8027 2.172832 7.000086 
1 1 1   21   20   24 o   48.985   1.6155   24.458   1.1136   27.215   2.2272   21.701   2.2272   51.799   2.1498   46.171   2.4119 5.628468 3.230947 
1 1 1   21   20   25 o   9.8569   3.0359  -0.5400   0.8524  -1.9661   1.8155   0.7219   1.6067   8.4382   3.9993   11.276   4.5685 -2.837320 6.071754 
1 1 1   21   20   26 f   18.142   3.5862   3.5404   0.9698   1.9384   1.6527   5.8153   2.3470   13.787   4.8349   22.497   5.2977 -8.709689 7.172302 
1 1 1   21   20   27 o   17.922   3.1064   3.6565   0.9303   0.4362   2.3101   5.8276   1.5575   12.277   5.2611   23.568   3.3043 -11.29093 6.212720 
1 1 1   21   20   28 o   13.989   3.8144   1.7361   1.0844   2.2856   2.0582   1.1244   2.2917   14.817   5.3752   13.160   5.4133 1.656761 7.628736 
1 1 1   21   20   29 o   18.224   3.2001   3.6244   0.8644   6.6048   2.0890   1.5206   1.4746   24.064   4.5070   12.383   4.5440 11.68138 6.400129 
1 1 1   21   20   30 o   19.490   3.5214   4.5150   0.9552   4.7432   2.2518   4.3469   1.6589   19.590   5.5147   19.390   4.3806 0.1996346 7.042839 
1 1 1   21   20   31 f   28.836   3.3205   9.7160   1.2992   8.1224   2.6358   11.265   2.5620   25.840   5.2827   31.832   4.0243 -5.992004 6.640943 
1 1 1   21   20   32 o   33.923   2.5935   12.773   1.2229   12.131   2.6634   13.317   2.2610   32.761   4.0649   35.085   3.2222 -2.323490 5.187062 
1 1 1   21   20   33 o   30.978   4.6833   13.430   1.9374   12.939   4.7247   13.772   3.2840   28.136   8.0101   33.821   4.8550 -5.685061 9.366535 
1 1 1   21   21    0 o  114.332   1.6991  130.862   2.7378  133.263   5.7846  128.704   5.1978  115.317   2.5081  113.347   2.2929 1.969841 3.398227 
1 1 1   21   21    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   21    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   21    3 f  206.972   4.1656   0.0000   0.0000  ?   ?   431.398   17.243  ?   ?   206.972   4.1656      ?      ? 
1 1 1   21   21    4 o   97.359   1.4130   94.976   1.9437   94.083   3.9721   95.831   3.8062   96.907   2.0494   97.812   1.9457 -0.9049988 2.825932 
1 1 1   21   21    5 o   91.971   1.3459   84.604   1.7475   80.966   3.3454   88.584   3.6587   89.907   1.8605   94.035   1.9454 -4.127708 2.691844 
1 1 1   21   21    6 o   87.212   1.4249   76.342   1.7532   71.184   3.5359   81.414   3.4775   84.278   2.0977   90.146   1.9288 -5.867836 2.849715 
1 1 1   21   21    7 o  124.583   1.5538  154.762   2.7120  166.306   6.0088  145.266   4.9428  128.774   2.3331  120.392   2.0528 8.382072 3.107637 
1 1 1   21   21    8 o  111.866   1.5381  125.377   2.3731  126.333   5.4620  124.643   4.1963  112.204   2.4340  111.529   1.8813 0.6754379 3.076269 
1 1 1   21   21    9 o   36.620   1.5984   13.408   0.8180   13.990   1.8186   12.933   1.4868   37.329   2.4359   35.911   2.0702 1.417881 3.196767 
1 1 1   21   21   10 o   34.915   1.5205   12.253   0.7448   10.085   1.4377   14.583   1.5452   31.699   2.2677   38.131   2.0262 -6.432230 3.041033 
1 1 1   21   21   11 f   90.504   1.3637   82.350   1.7185   80.047   3.7878   84.262   3.1457   89.316   2.1204   91.691   1.7154 -2.375412 2.727416 
1 1 1   21   21   12 o   80.637   1.3601   64.950   1.5402   53.867   2.8815   77.675   3.3085   73.274   1.9663   88.001   1.8798 -14.72742 2.720295 
1 1 1   21   21   13 f   19.654   3.0598   4.1427   0.8509   2.5344   1.8248   5.5480   1.5944   15.879   5.0864   23.429   3.4025 -7.550360 6.119512 
1 1 1   21   21   14 o   13.377   3.2914   1.5928   0.7802   2.2241   1.5759   0.9738   1.5452   14.851   4.7238   11.904   4.5846 2.946422 6.582772 
1 1 1   21   21   15 o   85.630   1.3797   73.501   1.6679   68.094   3.1949   79.408   3.4898   82.343   1.9400   88.917   1.9624 -6.573738 2.759428 
1 1 1   21   21   16 o   28.753   2.1628   8.3685   0.8773   8.6784   1.7111   8.0425   1.8002   29.314   2.9186   28.192   3.1927 1.121660 4.325686 
1 1 1   21   21   17 o   61.666   1.4306   38.161   1.2447   40.225   2.6235   36.299   2.3685   63.240   2.0742   60.091   1.9708 3.148560 2.861170 
1 1 1   21   21   18 o   68.345   1.4587   46.876   1.4062   51.868   2.9676   42.381   2.6726   71.793   2.0667   64.898   2.0591 6.895012 2.917433 
1 1 1   21   21   19 o   14.122   3.6010   1.7681   0.9260   1.3609   2.0582   2.1012   1.6835   13.675   5.2861   14.568   4.8915 -0.8924685 7.202056 
1 1 1   21   21   20 o   44.448   1.8974   20.192   1.1764   18.023   2.4822   22.146   2.2364   42.098   2.9481   46.799   2.3894 -4.701309 3.794796 
1 1 1   21   21   21 o   31.242   2.1749   10.075   0.9461   8.4879   1.9507   11.569   1.8371   28.757   3.3917   33.728   2.7234 -4.970646 4.349759 
1 1 1   21   21   22 o   40.902   1.9212   17.032   1.1011   17.440   2.4054   16.687   2.0306   41.294   2.9125   40.510   2.5063 0.7838478 3.842397 
1 1 1   21   21   23 o   41.014   1.6830   16.715   0.9551   22.389   2.2456   12.515   1.6620   46.932   2.3924   35.096   2.3678 11.83695 3.365983 
1 1 1   21   21   24 o   56.290   1.6985   32.419   1.3323   30.757   2.8969   33.835   2.4668   54.840   2.6412   57.741   2.1361 -2.900906 3.396928 
1 1 1   21   21   25 o   15.021   3.5073   2.2959   0.8354   3.4314   2.1043   1.5483   1.3855   17.474   5.4429   12.567   4.4248 4.907510 7.014555 
1 1 1   21   21   26 o   10.585   3.5647  -2.6196   1.3232  -3.7263   2.1903  -0.9308   3.3423   8.2045   4.0109   12.966   5.8941 -4.761102 7.129367 
1 1 1   21   21   27 o   21.402   3.6929   5.3560   1.1084   5.2224   2.2702   5.4835   2.1658   21.055   5.3726   21.750   5.0680 -0.6950264 7.385754 
1 1 1   21   21   28 f   14.647   4.0895   1.4485   1.3718   3.3546   2.5467  -0.7772   2.9737   17.069   6.0001   12.226   5.5582 4.843000 8.178941 
1 1 1   21   21   29 o   12.699   3.8199   0.0268   1.3259   2.3839   2.5375  -2.5528   2.7771   15.142   5.8660   10.257   4.8947 4.885499 7.639889 
1 1 1   21   21   30 o   26.484   2.4699   7.5490   0.9191   6.6202   1.6896   8.6569   2.0152   24.757   3.4124   28.211   3.5718 -3.453480 4.939807 
1 1 1   21   21   31 o   44.465   1.9181   20.805   1.2031   20.300   2.4822   21.280   2.3347   43.845   2.8307   45.086   2.5892 -1.241482 3.836206 
1 1 1   21   21   32 o   18.537   4.2479   4.6089   1.3055   3.7263   2.8508   5.3545   2.4084   16.846   6.2944   20.229   5.7062 -3.382921 8.495882 
1 1 1   21   22    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   22    1 o  101.051   1.3435  102.213   1.9189   97.969   3.7478  106.666   3.9322   98.903   1.8947  103.199   1.9051 -4.295662 2.686905 
1 1 1   21   22    2 o   83.697   1.2591   69.949   1.4863   77.230   3.1427   63.415   2.8201   87.817   1.7893   79.577   1.7719 8.239868 2.518200 
1 1 1   21   22    3 o   37.269   1.3993   13.689   0.7265   17.215   1.6681   10.967   1.2872   41.452   2.0121   33.087   1.9451 8.364971 2.798570 
1 1 1   21   22    4 o  117.553   1.5038  138.764   2.4930  130.247   5.0719  146.998   4.9029  113.987   2.2248  121.120   2.0240 -7.133949 3.007672 
1 1 1   21   22    5 o   59.665   1.2667   35.448   1.0582   38.253   2.3531   33.156   1.9231   61.791   1.9041   57.540   1.6711 4.250980 2.533413 
1 1 1   21   22    6 o   84.261   1.4077   71.401   1.6693   64.718   3.3884   77.891   3.2901   80.350   2.1085   88.172   1.8657 -7.821945 2.815474 
1 1 1   21   22    7 o  155.505   1.7634  242.855   3.8699  239.075   7.9933  246.402   7.5018  154.309   2.5900  156.702   2.3937 -2.392670 3.526745 
1 1 1   21   22    8 o   93.566   1.3578   88.001   1.7784   84.784   3.8246   90.796   3.3239   91.944   2.0799   95.189   1.7460 -3.245041 2.715558 
1 1 1   21   22    9 f   52.137   1.3555   27.412   0.9888   25.095   2.0859   29.500   1.8801   50.017   2.0852   54.256   1.7326 -4.238735 2.711048 
1 1 1   21   22   10 o  128.530   1.5514  166.035   2.8145  156.291   5.6832  175.595   5.5757  124.771   2.2775  132.290   2.1074 -7.518646 3.102874 
1 1 1   21   22   11 o  132.226   1.6547  175.836   3.0884  169.181   6.3037  182.228   6.0549  129.747   2.4292  134.705   2.2475 -4.958038 3.309432 
1 1 1   21   22   12 o   56.695   1.3547   32.339   1.0820   29.540   2.1873   35.079   2.1412   54.251   2.0159   59.139   1.8103 -4.888763 2.709417 
1 1 1   21   22   13 o   76.437   1.4971   58.568   1.6153   62.638   3.3915   54.866   3.0843   78.962   2.1475   73.911   2.0865 5.051514 2.994221 
1 1 1   21   22   14 o  134.129   1.6895  180.404   3.1821  190.464   6.9396  171.884   5.8767  137.521   2.5231  130.737   2.2475 6.784348 3.378987 
1 1 1   21   22   15 o   80.356   1.4650   64.806   1.6567   66.334   3.5389   63.461   3.1150   81.225   2.1785   79.488   1.9594 1.736954 2.930037 
1 1 1   21   22   16 o   33.808   2.1887   11.788   1.0182   9.1361   2.1012   14.282   1.9753   29.991   3.5031   37.625   2.6249 -7.634293 4.377458 
1 1 1   21   22   17 o   14.880   3.6323   2.0211   0.9621   1.0844   1.9876   2.9000   1.8647   13.095   5.1632   16.664   5.1103 -3.568383 7.264576 
1 1 1   21   22   18 o   22.968   3.1877   5.5265   1.0137   7.0257   2.1750   4.2179   1.8985   26.148   4.1590   19.789   4.8321 6.359283 6.375474 
1 1 1   21   22   19 o   13.740   3.1981   1.8693   0.7033   2.1750   1.6558   1.6435   1.2227   14.686   4.8512   12.794   4.1686 1.891994 6.396198 
1 1 1   21   22   20 o   46.906   1.7128   22.284   1.1358   21.897   2.2886   22.665   2.2548   46.492   2.4613   47.320   2.3826 -0.8274689 3.425592 
1 1 1   21   22   21 o   14.229   3.5678   1.8758   0.8583   2.5190   2.1934   1.4623   1.4100   15.914   5.5709   12.544   4.4590 3.370165 7.135654 
1 1 1   21   22   22 o   30.279   2.4472   9.5188   1.0372   11.280   2.1135   7.8213   2.0367   33.116   3.1911   27.441   3.7111 5.675123 4.894433 
1 1 1   21   22   23 o   16.558   3.1835   2.9946   0.8188   1.5636   1.7265   4.2854   1.5575   13.230   4.9073   19.885   4.0567 -6.655109 6.366958 
1 1 1   21   22   24 o   48.128   1.7366   23.738   1.1716   27.845   2.3839   19.768   2.3040   52.307   2.2787   43.949   2.6212 8.357239 3.473236 
1 1 1   21   22   25 o   8.7886   2.8073  -1.9470   0.7979  -4.1595   1.4254   0.8663   1.8125   5.6304   2.8331   11.947   4.8475 -6.316486 5.614686 
1 1 1   21   22   26 o   10.927   3.2126   0.0321   0.9050  -1.8309   2.1258   1.4131   1.5759   9.3842   4.4067   12.469   4.6758 -3.085148 6.425151 
1 1 1   21   22   27 f   11.443   3.6554  -0.7030   1.2183  -1.5790   2.1258   0.4731   2.8539   9.5735   4.4787   13.312   5.7784 -3.738423 7.310848 
1 1 1   21   22   28 o   13.636   3.3526   1.8841   0.8209   2.9430   1.7357   0.9339   1.5575   15.945   4.9386   11.326   4.5356 4.618618 6.705273 
1 1 1   21   22   29 o   30.705   2.8644   10.470   1.2204   12.180   2.3839   8.6753   2.5006   33.630   3.5443   27.780   4.5008 5.850067 5.728750 
1 1 1   21   22   30 f   23.995   3.7310   7.0542   1.2732   9.4034   2.6634   4.9029   2.4392   28.508   4.6714   19.483   5.8189 9.024715 7.461972 
1 1 1   21   22   31 o   13.285   3.5667   1.1898   1.0962  -1.4377   2.3654   3.4591   2.0429   9.9673   4.6748   16.602   5.3882 -6.634943 7.133430 
1 1 1   21   22   32 o   27.394   2.7279   8.6013   0.9859   5.9597   1.9415   11.326   2.0029   22.377   4.4964   32.410   3.0900 -10.03324 5.455739 
1 1 1   21   23    0 o   35.430   1.4513   12.655   0.7193   11.520   1.5145   13.683   1.3701   33.901   2.2337   36.960   1.8535 -3.059067 2.902595 
1 1 1   21   23    1 o   29.596   1.3714   8.7201   0.5708   9.9994   1.2411   7.6308   1.0568   31.592   1.9642   27.599   1.9145 3.992712 2.742900 
1 1 1   21   23    2 o  129.402   1.5891  167.391   2.8869  174.720   6.2853  161.166   5.3391  131.994   2.3809  126.811   2.1052 5.183762 3.178113 
1 1 1   21   23    3 o   37.270   1.3719   14.014   0.7096   13.004   1.5544   14.862   1.3056   36.017   2.1579   38.523   1.6946 -2.505680 2.743725 
1 1 1   21   23    4 o   87.792   1.3618   77.084   1.6791   79.325   3.6342   75.159   3.1212   88.965   2.0425   86.619   1.8017 2.345886 2.723541 
1 1 1   21   23    5 o   34.025   1.4688   11.553   0.7034   12.601   1.5206   10.651   1.3087   35.451   2.1447   32.598   2.0073 2.853962 2.937507 
1 1 1   21   23    6 o   20.168   2.4758   4.1553   0.6756   5.9535   1.5053   2.6911   1.2257   24.326   3.0940   16.010   3.8661 8.316010 4.951674 
1 1 1   21   23    7 o  137.752   1.5561  190.188   3.0135  193.634   6.4666  187.180   5.6433  138.892   2.3279  136.612   2.0654 2.279999 3.112105 
1 1 1   21   23    8 o   88.308   1.2486   78.097   1.5538   79.371   3.2840   76.954   2.9491   88.981   1.8453   87.634   1.6826 1.347603 2.497287 
1 1 1   21   23    9 o   15.038   3.2448   2.2450   0.7524   3.0505   1.7019   1.6067   1.3486   17.073   4.7904   13.003   4.3781 4.070900 6.489675 
1 1 1   21   23   10 o   41.012   1.6298   17.232   0.9188   13.053   1.8801   21.228   1.7971   36.025   2.6094   45.999   1.9534 -9.973843 3.259535 
1 1 1   21   23   11 o   47.350   1.3545   22.518   0.9055   20.936   1.8063   24.109   1.8155   45.675   1.9774   49.025   1.8517 -3.350197 2.709017 
1 1 1   21   23   12 o   10.080   2.9388   0.2935   0.6820  -0.0154   1.3578   0.6052   1.3701   9.4740   4.0459   10.686   4.2635 -1.211657 5.877603 
1 1 1   21   23   13 o   38.466   1.6925   14.781   0.9092   16.085   2.0490   13.741   1.6343   39.962   2.5637   36.970   2.2103 2.992313 3.384964 
1 1 1   21   23   14 o   26.258   2.1422   6.9301   0.7448   7.1485   1.8985   6.7891   1.2257   26.543   3.5762   25.973   2.3596 0.5700531 4.284483 
1 1 1   21   23   15 o   99.715   1.4979   99.971   2.0998  100.098   4.4820   99.858   3.9506   99.741   2.2469   99.689   1.9815 0.5120850E-01 2.995746 
1 1 1   21   23   16 f   52.258   1.5954   27.427   1.1759   29.531   2.4914   25.547   2.2272   54.143   2.3007   50.373   2.2107 3.770672 3.190727 
1 1 1   21   23   17 o   32.826   1.8189   10.921   0.8387   10.227   1.7510   11.560   1.6097   31.797   2.7535   33.855   2.3774 -2.058287 3.637831 
1 1 1   21   23   18 o   34.013   1.9510   11.837   0.9241   10.322   1.9415   13.213   1.7633   31.866   3.0463   36.159   2.4383 -4.292603 3.901979 
1 1 1   21   23   19 o   37.979   1.9411   14.648   1.0413   15.649   2.1043   13.667   2.0613   39.278   2.6788   36.681   2.8098 2.596783 3.882100 
1 1 1   21   23   20 o   32.217   2.4046   10.557   1.0849   12.902   2.4023   8.6262   1.9784   35.452   3.3881   28.982   3.4131 6.469822 4.809164 
1 1 1   21   23   21 o   41.590   1.8196   17.507   1.0646   15.704   1.9722   19.621   2.3132   39.295   2.5095   43.885   2.6355 -4.590019 3.639180 
1 1 1   21   23   22 o   35.275   1.9450   12.692   0.9673   14.288   2.0244   11.231   1.8524   37.408   2.7059   33.143   2.7946 4.264603 3.889945 
1 1 1   21   23   23 o   79.089   1.6741   63.287   1.8607   70.631   4.0735   57.112   3.4253   83.238   2.4469   74.940   2.2853 8.298035 3.348140 
1 1 1   21   23   24 o   21.785   3.3306   5.2635   0.9998   3.8769   1.8616   6.8721   2.1596   18.555   4.9311   25.016   4.4785 -6.461267 6.661269 
1 1 1   21   23   25 o   33.427   2.3727   11.743   1.1143   10.343   2.2395   13.130   2.2180   31.335   3.5734   35.518   3.1223 -4.182774 4.745348 
1 1 1   21   23   26 o   40.068   1.7944   16.610   1.0098   15.157   2.0797   17.980   1.9630   38.272   2.7170   41.865   2.3445 -3.592316 3.588710 
1 1 1   21   23   27 o   31.207   2.7159   10.327   1.1873   12.309   2.6511   8.7183   2.1504   33.851   3.9159   28.563   3.7643 5.287451 5.431807 
1 1 1   21   23   28 o   26.743   3.3587   8.1952   1.2360   9.4249   2.5221   7.0134   2.4238   29.145   4.3268   24.341   5.1384 4.804041 6.717412 
1 1 1   21   23   29 o   16.326   3.6856   3.1988   0.9686   2.8078   2.0337   3.5543   1.8493   15.469   5.3690   17.183   5.0505 -1.713902 7.371171 
1 1 1   21   23   30 o   14.107   3.7978   2.0058   1.0630   1.0629   1.9692   3.1119   2.3101   12.151   5.0114   16.064   5.7078 -3.913240 7.595556 
1 1 1   21   23   31 o   14.251   4.1648   1.5604   1.4507   2.9338   2.3224  -0.7250   3.8646   15.472   5.7003   13.030   6.0736 2.441086 8.329561 
1 1 1   21   23   32 o   11.841   3.7838  -0.0635   1.3733   0.8356   2.5405  -1.1213   2.9891   12.404   5.4183   11.277   5.2829 1.126999 7.567519 
1 1 1   21   24    0 o   28.541   1.5657   8.1763   0.6176   8.0886   1.4039   8.2452   1.1028   28.395   2.4721   28.687   1.9222 -0.2917976 3.131488 
1 1 1   21   24    1 o   39.623   1.2464   15.698   0.6836   15.959   1.5606   15.495   1.2165   39.908   1.9552   39.339   1.5462 0.5692368 2.492710 
1 1 1   21   24    2 o   54.270   1.2422   28.736   0.9254   35.423   2.2671   24.124   1.5636   59.458   1.9065   49.082   1.5929 10.37555 2.484362 
1 1 1   21   24    3 o  138.915   1.6512  192.954   3.2313  206.454   6.9212  181.131   6.0611  143.443   2.4125  134.387   2.2551 9.056000 3.302385 
1 1 1   21   24    4 o   30.773   1.7081   9.5711   0.7222   9.0071   1.6404   10.015   1.2902   29.942   2.7394   31.605   2.0412 -1.663252 3.416268 
1 1 1   21   24    5 o   19.114   2.5228   3.8159   0.6546   4.3930   1.2288   3.1580   1.4008   20.898   2.9399   17.329   4.1007 3.569426 5.045652 
1 1 1   21   24    6 o   48.461   1.2642   23.508   0.8525   23.829   1.9108   23.249   1.5391   48.749   1.9598   48.174   1.5974 0.5755920 2.528365 
1 1 1   21   24    7 o   41.043   1.4799   16.344   0.8239   20.484   2.0951   13.661   1.3578   45.171   2.3191   36.915   1.8391 8.255234 2.959813 
1 1 1   21   24    8 o   78.047   1.3257   61.225   1.4569   57.913   3.0106   64.331   2.8232   75.984   1.9810   80.109   1.7621 -4.124962 2.651308 
1 1 1   21   24    9 f   31.953   1.9171   10.032   0.8349   11.889   2.0736   8.7798   1.3978   34.347   3.0186   29.560   2.3643 4.786373 3.834297 
1 1 1   21   24   10 o   56.868   1.3703   32.716   1.0894   27.848   2.2211   37.402   2.1381   52.664   2.1087   61.072   1.7505 -8.407299 2.740580 
1 1 1   21   24   11 o   45.548   1.6621   20.872   1.0583   20.705   2.3132   21.012   1.9507   45.358   2.5499   45.737   2.1325 -0.3789558 3.324136 
1 1 1   21   24   12 o   45.454   1.5089   20.867   0.9523   15.495   1.8155   26.794   2.0029   39.250   2.3128   51.658   1.9387 -12.40752 3.017868 
1 1 1   21   24   13 o   51.923   1.3876   27.004   1.0073   27.928   2.2303   26.244   1.8371   52.712   2.1155   51.135   1.7963 1.577118 2.775264 
1 1 1   21   24   14 o  101.642   1.3871  103.066   1.9771  113.817   4.3807   94.221   3.6035  106.416   2.0583   96.868   1.8600 9.548698 2.774170 
1 1 1   21   24   15 o   60.154   1.3830   36.371   1.1765   36.001   2.3316   36.747   2.3747   59.846   1.9480   60.461   1.9638 -0.6147652 2.766098 
1 1 1   21   24   16 o   14.304   3.2784   2.0589   0.7559   2.0398   1.4500   2.0797   1.5790   14.179   4.5333   14.428   4.7373 -0.2495594 6.556892 
1 1 1   21   24   17 o   34.804   1.8071   12.434   0.8632   13.867   1.5852   10.721   1.8954   37.096   2.1365   32.512   2.9150 4.584488 3.614131 
1 1 1   21   24   18 o   63.211   1.6039   40.341   1.4336   41.128   2.9092   39.577   2.8262   63.815   2.2794   62.606   2.2572 1.209167 3.207859 
1 1 1   21   24   19 o   54.416   1.6996   30.128   1.2942   28.136   2.7494   31.900   2.4453   52.646   2.6112   56.185   2.1761 -3.538494 3.399130 
1 1 1   21   24   20 o   29.712   2.4036   9.2551   0.9402   8.2207   2.2917   9.9748   1.5944   28.094   4.0786   31.331   2.5444 -3.236429 4.807193 
1 1 1   21   24   21 o   10.699   3.4585  -1.1127   1.1141  -0.4823   1.8033  -2.1320   2.9153   10.045   4.4621   11.353   5.2853 -1.308020 6.917025 
1 1 1   21   24   22 o   13.318   3.6234   1.4202   0.9054   1.8063   2.3777   1.1827   1.4623   14.713   5.6827   11.923   4.4970 2.790117 7.246855 
1 1 1   21   24   23 o   33.494   2.1144   11.556   0.9962   11.655   2.1228   11.468   1.8770   33.571   3.1616   33.417   2.8085 0.1543999 4.228816 
1 1 1   21   24   24 o   46.864   2.0507   22.526   1.3431   28.302   2.9399   17.667   2.4730   52.407   2.8049   41.321   2.9923 11.08563 4.101397 
1 1 1   21   24   25 o   11.978   3.7305  -0.4857   1.2545   0.9554   1.9784  -2.9829   3.4283   12.373   5.0494   11.584   5.4927 0.7890759 7.461029 
1 1 1   21   24   26 o   13.434   4.2475  -0.0217   1.5689   0.0123   2.5958  -0.0737   3.9659   12.308   5.4248   14.561   6.5374 -2.252426 8.495062 
1 1 1   21   24   27 o   30.993   2.7107   10.350   1.1838   10.116   2.2456   10.611   2.5037   30.726   3.6543   31.259   4.0047 -0.5331707 5.421405 
1 1 1   21   24   28 o   33.232   2.6730   11.851   1.2403   9.4126   2.2333   14.896   2.7894   29.425   3.7950   37.040   3.7654 -7.614805 5.346017 
1 1 1   21   24   29 f   13.447   3.9235   1.4605   1.2253   0.7250   2.4975   2.1688   2.4054   12.502   5.4159   14.391   5.6782 -1.889232 7.846920 
1 1 1   21   24   30 o   13.694   3.6669   1.9621   0.9883   2.6358   2.0367   1.3271   1.9200   14.961   5.3550   12.427   5.0110 2.534193 7.333882 
1 1 1   21   24   31 o   14.689   3.2197   2.1683   0.8800  -0.1044   1.6404   4.7985   1.8985   9.5849   4.2571   19.793   4.8315 -10.20805 6.439393 
1 1 1   21   25    0 o   72.670   1.1621   52.646   1.1696   54.986   2.6880   50.845   2.0705   74.079   1.8143   71.260   1.4528 2.818810 2.324267 
1 1 1   21   25    1 o   62.975   1.1435   39.752   1.0036   39.435   2.2211   40.013   1.8309   62.736   1.7702   63.214   1.4482 -0.4781151 2.287064 
1 1 1   21   25    2 o   72.700   1.2967   53.152   1.3262   48.943   2.7218   57.151   2.5866   69.873   1.9477   75.526   1.7124 -5.653473 2.593406 
1 1 1   21   25    3 o   55.570   1.1264   30.974   0.8723   30.523   1.9261   31.347   1.5944   55.190   1.7450   55.949   1.4248 -0.7587776 2.252814 
1 1 1   21   25    4 o   68.886   1.2730   47.298   1.2235   50.329   2.7525   44.873   2.2026   70.848   1.9425   66.923   1.6456 3.925110 2.545900 
1 1 1   21   25    5 o   44.365   1.3246   19.745   0.8272   19.510   1.7449   19.956   1.5729   44.108   1.9780   44.622   1.7624 -0.5136490 2.649264 
1 1 1   21   25    6 o   47.716   1.3739   22.494   0.8922   24.972   2.1903   20.791   1.5053   49.882   2.1955   45.551   1.6523 4.331085 2.747817 
1 1 1   21   25    7 o   39.091   1.5290   14.856   0.8014   18.014   2.0828   12.881   1.3025   42.339   2.4597   35.842   1.8170 6.497368 3.058039 
1 1 1   21   25    8 o   45.201   1.4890   19.958   0.9186   24.327   2.2856   17.022   1.5360   49.207   2.3224   41.195   1.8643 8.011837 2.978092 
1 1 1   21   25    9 o   43.555   1.4175   18.567   0.8457   22.502   2.0797   15.870   1.4254   47.332   2.1970   39.778   1.7917 7.553261 2.834945 
1 1 1   21   25   10 o   32.368   1.8609   10.578   0.8153   10.371   1.9507   10.727   1.4008   32.057   3.0425   32.678   2.1434 -0.6210480 3.721704 
1 1 1   21   25   11 o   60.403   1.4076   36.827   1.1866   34.526   2.5559   38.821   2.2149   58.608   2.1805   62.199   1.7805 -3.591595 2.815109 
1 1 1   21   25   12 o   64.847   1.3973   41.050   1.2290   49.733   3.1058   35.365   2.0337   70.326   2.2081   59.369   1.7127 10.95684 2.794519 
1 1 1   21   25   13 o   22.551   2.5126   5.2728   0.7689   4.8292   1.6527   5.6586   1.4377   21.443   4.0025   23.659   3.0383 -2.216307 5.025113 
1 1 1   21   25   14 o   27.521   2.1690   7.7339   0.8306   6.9458   1.7756   8.4265   1.5606   26.154   3.3945   28.888   2.7011 -2.733702 4.338048 
1 1 1   21   25   15 o   80.660   1.3794   64.215   1.5436   77.295   3.6311   54.543   2.6849   87.645   2.0715   73.676   1.8221 13.96856 2.758840 
1 1 1   21   25   16 f   27.553   2.1814   7.8561   0.7871   7.0195   1.9476   8.4234   1.3210   26.204   3.7163   28.902   2.2853 -2.697618 4.362738 
1 1 1   21   25   17 o   63.009   1.4507   39.662   1.2775   44.089   2.8815   36.136   2.2948   66.109   2.1794   59.909   1.9152 6.199402 2.901335 
1 1 1   21   25   18 o   44.363   1.7669   20.286   1.0691   17.424   2.3839   22.613   1.9384   41.382   2.8803   47.344   2.0472 -5.962238 3.533703 
1 1 1   21   25   19 o   48.650   1.8607   24.019   1.2634   24.456   2.8017   23.661   2.3009   48.981   2.8599   48.319   2.3810 0.6623344 3.721321 
1 1 1   21   25   20 o   14.322   3.9495   1.4767   1.0709   1.9599   1.5698   0.4393   3.3700   13.932   4.7235   14.712   6.3310 -0.7802811 7.898955 
1 1 1   21   25   21 o   48.722   1.7238   24.412   1.1595   21.790   2.5375   26.619   2.1350   46.173   2.7478   51.270   2.0822 -5.096767 3.447554 
1 1 1   21   25   22 o   32.709   2.4935   10.817   1.1117   13.394   2.7802   9.0993   1.8524   35.722   3.8914   29.695   3.1190 6.026810 4.987081 
1 1 1   21   25   23 o   54.796   1.6509   30.597   1.2781   29.685   2.4760   31.571   2.6419   53.971   2.2939   55.622   2.3749 -1.650826 3.301811 
1 1 1   21   25   24 o   46.351   2.0166   22.080   1.3071   23.857   2.9215   20.641   2.3654   47.920   3.0483   44.782   2.6410 3.137341 4.033271 
1 1 1   21   25   25 o   10.965   3.1571   0.2391   0.8394  -1.2134   1.6282   1.7848   1.7326   8.4839   3.9497   13.445   4.9264 -4.961316 6.314240 
1 1 1   21   25   26 o   20.518   3.3784   4.9063   0.9925   3.3515   2.2456   6.1379   1.7787   17.040   5.6495   23.996   3.7062 -6.956125 6.756710 
1 1 1   21   25   27 o   34.754   2.8481   13.243   1.3937   12.174   2.8232   14.285   2.7525   33.195   4.2524   36.314   3.7899 -3.118378 5.696137 
1 1 1   21   25   28 o   17.161   3.8943   3.4148   1.0642   2.0582   1.8155   5.3361   2.5713   13.830   5.0453   20.492   5.9336 -6.661940 7.788660 
1 1 1   21   25   29 o   17.111   4.2529   3.6707   1.2848   3.2502   2.7740   4.0335   2.3931   16.400   6.1915   17.822   5.8320 -1.421864 8.505744 
1 1 1   21   25   30 o   15.689   4.0224   2.9896   1.1788   3.9137   2.3409   2.0521   2.3747   17.347   5.7681   14.031   5.6079 3.316476 8.044829 
1 1 1   21   25   31 o   10.447   3.1023   0.5004   0.7789  -0.2427   1.4131   1.4131   1.7357   8.7392   3.9135   12.155   4.8146 -3.415437 6.204551 
1 1 1   21   26    0 o   67.248   1.2384   45.359   1.1741   44.430   2.4422   46.218   2.2610   66.578   1.8341   67.918   1.6645 -1.340416 2.476805 
1 1 1   21   26    1 o   53.969   1.1967   29.193   0.8971   29.119   2.0122   29.252   1.6189   53.896   1.8667   54.042   1.4979 -0.1458092 2.393362 
1 1 1   21   26    2 o   43.754   1.1856   18.971   0.7135   20.748   1.6957   17.679   1.2319   45.494   1.8637   42.014   1.4660 3.479198 2.371205 
1 1 1   21   26    3 o   74.390   1.2924   55.482   1.3570   55.247   2.8109   55.701   2.6235   74.231   1.8933   74.549   1.7596 -0.3180618 2.584713 
1 1 1   21   26    4 o   69.430   1.2314   47.635   1.1803   53.791   2.7955   43.137   2.0429   73.242   1.9084   65.619   1.5566 7.622787 2.462754 
1 1 1   21   26    5 o   15.432   3.0602   2.4735   0.6931   2.7802   1.4776   2.2026   1.3056   16.279   4.4237   14.586   4.2297 1.692712 6.120404 
1 1 1   21   26    6 o   82.494   1.3585   68.819   1.5564   62.739   3.3761   74.020   2.8877   79.055   2.1353   85.932   1.6802 -6.876450 2.717090 
1 1 1   21   26    7 o   90.034   1.3083   80.886   1.6427   85.684   3.6987   77.052   2.9553   92.401   2.0014   87.668   1.6855 4.732613 2.616601 
1 1 1   21   26    8 o   10.411   2.7355  -0.1574   0.6576  -2.0244   1.1889   2.1535   1.4715   6.2502   3.0320   14.572   4.5541 -8.321327 5.471065 
1 1 1   21   26    9 o   31.506   1.7906   10.231   0.7707   7.8459   1.6220   12.389   1.4684   27.892   2.9077   35.121   2.0905 -7.229488 3.581208 
1 1 1   21   26   10 o   40.692   1.6362   16.575   0.9352   19.741   2.0152   13.833   1.7449   44.305   2.2743   37.080   2.3529 7.224312 3.272360 
1 1 1   21   26   11 o   25.124   2.3310   6.3303   0.8016   6.8045   1.9200   5.9904   1.3763   25.883   3.7090   24.365   2.8243 1.518301 4.661915 
1 1 1   21   26   12 o   29.680   2.3329   9.2526   0.9275   6.2147   1.9169   12.101   1.7971   24.711   3.8786   34.649   2.5933 -9.937683 4.665741 
1 1 1   21   26   13 o   62.799   1.4672   39.691   1.3015   38.363   2.6388   40.984   2.5682   61.751   2.1367   63.847   2.0112 -2.096035 2.934321 
1 1 1   21   26   14 o   14.476   3.4701   1.7386   0.8846   3.4990   2.0582   0.4116   1.5514   18.153   5.3258   10.800   4.4501 7.352800 6.940269 
1 1 1   21   26   15 o   47.489   1.5764   22.551   1.0480   24.963   2.3439   20.601   1.8954   49.746   2.3559   45.232   2.0952 4.514172 3.152788 
1 1 1   21   26   16 o   50.246   1.5880   25.418   1.1231   26.539   2.4084   24.438   2.1043   51.260   2.3492   49.231   2.1372 2.029034 3.175929 
1 1 1   21   26   17 o   11.314   3.6542  -1.3544   1.2690  -1.3240   2.2241  -1.3947   2.9553   10.408   4.7529   12.220   5.5518 -1.812321 7.308384 
1 1 1   21   26   18 o   36.508   2.1350   13.610   1.1021   13.265   2.1995   13.956   2.2088   36.036   3.0519   36.979   2.9865 -0.9434395 4.270015 
1 1 1   21   26   19 o   19.991   3.2480   4.3841   0.9016   3.7939   1.8186   4.9643   1.7879   18.566   4.8463   21.417   4.3256 -2.850342 6.495918 
1 1 1   21   26   20 o   40.168   1.8164   16.076   1.0077   19.645   2.4146   13.520   1.7295   43.855   2.7529   36.480   2.3705 7.374844 3.632883 
1 1 1   21   26   21 o   20.270   3.3166   4.6647   1.0423   1.5544   2.2979   7.2468   1.9077   14.157   5.5612   26.383   3.6155 -12.22517 6.633180 
1 1 1   21   26   22 o   39.937   2.0601   16.364   1.1596   15.179   2.1811   17.710   2.4760   38.427   2.8380   41.447   2.9870 -3.020145 4.120194 
1 1 1   21   26   23 o   27.162   3.3178   8.1098   1.2202   8.1285   2.7310   8.0947   2.2057   26.728   5.2973   27.597   3.9963 -0.8689556 6.635604 
1 1 1   21   26   24 o   19.097   3.7202   4.2272   1.0344   4.1503   1.9599   4.3131   2.1903   18.979   5.0668   19.215   5.4486 -0.2359295 7.440406 
1 1 1   21   26   25 o   21.188   3.5261   5.1188   1.0050   5.6095   2.4607   4.7800   1.6988   21.698   5.6249   20.677   4.2537 1.020838 7.052173 
1 1 1   21   26   26 f   15.813   3.5827   2.8488   0.9215   2.1965   1.8248   3.5144   1.8616   14.303   5.0738   17.322   5.0596 -3.019106 7.165350 
1 1 1   21   26   27 o   10.807   3.6272  -2.0525   1.3328  -3.1949   2.1842  -0.2642   3.4191   8.3904   4.0826   13.224   5.9965 -4.833978 7.254384 
1 1 1   21   26   28 o   9.9904   3.3816  -1.4917   1.0788  -0.6605   1.5022  -3.6096   3.8277   8.5568   3.9070   11.424   5.5205 -2.867228 6.763149 
1 1 1   21   26   29 o   14.098   3.7902   2.1339   1.0454   1.7695   2.0429   2.5160   2.1412   13.377   5.2466   14.819   5.4713 -1.441346 7.580341 
1 1 1   21   26   30 o   10.147   3.3032  -0.9621   1.1160  -2.0214   2.2886   0.0461   2.1780   9.2998   4.4394   10.993   4.8924 -1.693452 6.606337 
1 1 1   21   26   31 o   13.198   3.9623   1.5051   1.2881   1.9476   2.6634   1.0906   2.4945   13.833   5.7747   12.564   5.4272 1.269559 7.924699 
1 1 1   21   27    0 o   81.612   1.2443   66.579   1.4198   68.804   3.1427   64.745   2.5897   82.837   1.8969   80.387   1.6108 2.450073 2.488527 
1 1 1   21   27    1 o   78.963   1.2729   62.362   1.4089   64.340   3.0812   60.697   2.5958   80.100   1.9234   77.826   1.6677 2.273903 2.545705 
1 1 1   21   27    2 o   49.903   1.2478   25.480   0.8554   19.559   1.7695   31.021   1.6558   44.157   2.0036   55.648   1.4877 -11.49165 2.495575 
1 1 1   21   27    3 o   50.729   1.2856   26.293   0.8900   22.247   1.9722   29.620   1.6220   47.083   2.0944   54.375   1.4915 -7.292122 2.571213 
1 1 1   21   27    4 o   44.506   1.3699   20.188   0.8392   17.120   1.8155   22.825   1.5606   41.292   2.1984   47.721   1.6351 -6.429443 2.739836 
1 1 1   21   27    5 o   12.768   2.8996   1.5646   0.5594   1.9292   1.4776   1.3425   0.9001   14.011   4.5827   11.526   3.5537 2.484643 5.799139 
1 1 1   21   27    6 o   73.195   1.2881   53.360   1.3135   57.529   2.9829   50.080   2.3470   75.713   1.9699   70.677   1.6604 5.035484 2.576293 
1 1 1   21   27    7 o   20.006   2.8163   4.0990   0.7795   6.0887   1.7572   2.5129   1.4008   24.523   3.5828   15.490   4.3461 9.032943 5.632528 
1 1 1   21   27    8 o   46.805   1.3374   21.791   0.8644   23.562   2.0244   20.472   1.5084   48.431   2.0900   45.180   1.6693 3.250526 2.674835 
1 1 1   21   27    9 o   96.130   1.4589   92.414   1.9255   95.966   4.5312   89.788   3.3485   97.669   2.3197   94.591   1.7700 3.077560 2.917831 
1 1 1   21   27   10 o   20.113   2.6935   4.1845   0.7353   4.2240   1.6681   4.1533   1.3148   19.968   4.2999   20.258   3.2451 -0.2900696 5.387016 
1 1 1   21   27   11 o   27.170   2.1153   7.4161   0.7917   10.291   1.7664   5.0811   1.4346   31.935   2.7656   22.405   3.2015 9.529871 4.230633 
1 1 1   21   27   12 o   69.614   1.5150   48.099   1.4708   56.313   3.3731   41.748   2.6081   74.790   2.2550   64.438   2.0237 10.35170 3.029965 
1 1 1   21   27   13 o  126.507   1.6891  161.361   3.0185  161.820   5.8829  160.877   6.1993  126.720   2.3212  126.293   2.4543 0.4269333 3.378129 
1 1 1   21   27   14 o   35.087   2.0160   12.481   0.9747   12.349   2.2333   12.583   1.7295   34.865   3.2028   35.308   2.4492 -0.4431725 4.031954 
1 1 1   21   27   15 o   34.181   2.0165   11.635   0.9450   13.428   2.2948   10.380   1.6067   36.322   3.1589   32.040   2.5073 4.282852 4.033024 
1 1 1   21   27   16 o   12.995   3.4266   1.3803   0.8072   1.7848   2.0244   1.1121   1.3425   14.359   5.3163   11.631   4.3247 2.728033 6.853192 
1 1 1   21   27   17 o   26.147   2.4864   6.6561   0.8751   10.113   2.2825   4.5066   1.4193   31.335   3.6421   20.959   3.3858 10.37575 4.972775 
1 1 1   21   27   18 o   29.637   2.0541   8.9793   0.8594   8.3374   1.7142   9.6246   1.7234   28.553   3.0018   30.721   2.8049 -2.168205 4.108297 
1 1 1   21   27   19 o   38.678   2.0174   15.308   1.1028   15.738   2.1873   14.872   2.2241   39.245   2.7867   38.110   2.9180 1.134674 4.034896 
1 1 1   21   27   20 o   28.632   2.7374   8.5690   1.1071   9.1945   2.2548   7.9657   2.1750   29.681   3.7985   27.582   3.9427 2.099117 5.474808 
1 1 1   21   27   21 o   24.547   3.2425   6.5905   1.0804   6.1071   2.3716   6.9949   1.9845   23.277   5.2233   25.817   3.8434 -2.540131 6.484971 
1 1 1   21   27   22 o   25.990   3.1313   7.5047   1.0856   9.0163   2.0552   5.8122   2.3009   29.366   3.4992   22.615   5.1937 6.751232 6.262548 
1 1 1   21   27   23 o   14.299   4.1758   0.9071   1.4342   2.3378   2.3316  -1.3793   3.7263   15.297   5.6971   13.302   6.1067 1.995649 8.351604 
1 1 1   21   27   24 o   39.748   2.0482   16.502   1.1373   19.971   2.3378   13.216   2.2149   43.955   2.6593   35.541   3.1160 8.413887 4.096484 
1 1 1   21   27   25 o   17.607   3.8007   3.5008   1.0261   4.9889   2.4084   2.3962   1.7879   20.412   5.6895   14.803   5.0410 5.608833 7.601470 
1 1 1   21   27   26 o   31.455   2.3905   10.572   1.0507   10.270   2.2733   10.832   1.9538   30.852   3.6841   32.058   3.0473 -1.205572 4.781070 
1 1 1   21   27   27 o   23.832   3.6994   6.8107   1.2095   7.7629   2.5928   5.9781   2.2671   25.394   5.2803   22.271   5.1826 3.123194 7.398706 
1 1 1   21   27   28 o   14.134   3.7848   1.8462   1.1353   0.1044   2.3900   3.4222   2.1627   11.624   5.1537   16.643   5.5442 -5.018966 7.569576 
1 1 1   21   27   29 o   14.676   3.7590   2.4877   1.0164   1.6650   1.9200   3.4130   2.1596   12.930   5.0820   16.423   5.5403 -3.493497 7.518084 
1 1 1   21   27   30 o   10.356   3.5088  -1.4000   1.1898  -0.7895   1.6957  -2.8355   3.9875   8.8754   4.0929   11.837   5.7004 -2.961699 7.017590 
1 1 1   21   28    0 o   26.484   1.5035   6.8404   0.5266   8.0179   1.3978   6.1286   0.8448   28.243   2.4745   24.726   1.7083 3.517366 3.006944 
1 1 1   21   28    1 o   57.763   1.1591   32.878   0.9268   38.425   2.1903   28.809   1.6067   61.904   1.7691   53.622   1.4981 8.281818 2.318226 
1 1 1   21   28    2 o   83.210   1.2613   68.907   1.4710   76.563   3.2717   62.653   2.6726   87.366   1.8724   79.055   1.6904 8.311340 2.522543 
1 1 1   21   28    3 o   19.270   2.2514   3.6258   0.5782   5.0995   1.4868   2.6880   0.9462   22.472   3.3083   16.068   3.0545 6.403530 4.502744 
1 1 1   21   28    4 f   29.668   1.6221   8.7762   0.6653   11.965   1.4868   6.1931   1.2042   34.517   2.1538   24.818   2.4261 9.698521 3.244180 
1 1 1   21   28    5 o   30.724   1.6484   9.0061   0.6762   14.696   1.7480   5.4159   1.1028   38.239   2.2856   23.209   2.3759 15.03055 3.296782 
1 1 1   21   28    6 o   61.588   1.2803   38.390   1.0852   35.463   2.4361   40.741   1.9569   59.424   2.0498   63.752   1.5347 -4.328362 2.560669 
1 1 1   21   28    7 o   53.292   1.4258   28.323   1.0531   30.278   2.4299   26.828   1.8586   54.879   2.2139   51.705   1.7973 3.174175 2.851610 
1 1 1   21   28    8 o   30.579   1.8170   9.0817   0.7602   12.700   1.8831   6.6324   1.2749   35.495   2.6527   25.664   2.4838 9.831148 3.634027 
1 1 1   21   28    9 o   20.701   2.4486   4.3920   0.6976   5.2040   1.4899   3.6772   1.3117   22.672   3.2858   18.730   3.6313 3.942287 4.897183 
1 1 1   21   28   10 o   53.379   1.5301   28.768   1.1348   27.577   2.5068   29.752   2.0736   52.332   2.3950   54.426   1.9050 -2.093651 3.060241 
1 1 1   21   28   11 o   35.303   1.9451   12.318   0.9466   14.844   2.2794   10.525   1.6189   38.300   2.9757   32.306   2.5057 5.994755 3.890148 
1 1 1   21   28   12 o   52.338   1.5647   27.464   1.1519   29.700   2.4975   25.550   2.1381   54.291   2.3001   50.384   2.1218 3.907612 3.129327 
1 1 1   21   28   13 o   42.558   1.8166   18.579   1.0510   16.420   2.3931   20.269   1.8739   40.246   2.9730   44.870   2.0882 -4.623264 3.633113 
1 1 1   21   28   14 o   68.445   1.4505   46.791   1.3514   49.757   3.2747   44.707   2.3009   70.202   2.3324   66.688   1.7251 3.514191 2.901043 
1 1 1   21   28   15 o   24.460   2.6107   6.1639   0.7827   6.4758   2.1658   5.9873   1.2257   24.599   4.5731   24.320   2.5200 0.2794437 5.221438 
1 1 1   21   28   16 o   50.332   1.5861   25.004   1.0860   29.602   2.7095   21.928   1.8125   54.032   2.5073   46.632   1.9434 7.399693 3.172274 
1 1 1   21   28   17 o   16.698   3.2682   3.0217   0.7848   2.5129   2.0183   3.3454   1.2841   15.722   5.3559   17.674   3.7468 -1.951671 6.536374 
1 1 1   21   28   18 o   12.369   3.8145   0.1879   1.0604   0.5100   1.5176  -0.5591   3.5205   10.737   4.4090   14.001   6.2259 -3.263934 7.628947 
1 1 1   21   28   19 o   20.153   3.3716   4.4783   0.9062   4.3438   2.3132   4.5650   1.4899   19.647   5.6084   20.658   3.7438 -1.011236 6.743113 
1 1 1   21   28   20 o   15.571   3.4066   2.5904   0.7979   2.7556   2.0152   2.4822   1.3210   16.056   5.3518   15.086   4.2164 0.9696550 6.813236 
1 1 1   21   28   21 o   12.942   3.6772   1.1245   1.0290   1.2442   2.0828   1.0076   2.0337   13.187   5.2582   12.697   5.1418 0.4902134 7.354375 
1 1 1   21   28   22 o   17.535   3.8287   3.4864   1.0346   3.3577   2.4269   3.5819   1.8033   17.305   5.8731   17.764   4.9135 -0.4585705 7.657369 
1 1 1   21   28   23 o   22.043   3.5793   5.5496   1.1490   7.8428   2.3839   3.4161   2.2180   26.839   4.4410   17.247   5.6146 9.591866 7.158690 
1 1 1   21   28   24 o   20.122   3.3107   4.6242   1.0022   2.3409   1.9999   6.9181   2.0091   14.868   5.3079   25.376   3.9586 -10.50845 6.621445 
1 1 1   21   28   25 o   12.593   3.8289   0.5715   1.2314   0.9001   2.5098   0.2550   2.4177   13.078   5.5396   12.108   5.2873 0.9701948 7.657821 
1 1 1   21   28   26 o   15.103   4.0496   2.3796   1.1959   3.3393   2.5866   1.5544   2.2241   16.756   6.0310   13.451   5.4059 3.304839 8.099222 
1 1 1   21   28   27 o   27.402   2.9831   8.4538   1.1526   8.3220   2.2026   8.5985   2.4177   27.311   4.0325   27.493   4.3969 -0.1818905 5.966100 
1 1 1   21   28   28 o   16.289   4.2801   3.1856   1.3457   3.9291   2.5344   2.3439   2.8692   17.518   6.0018   15.060   6.1038 2.458307 8.560221 
1 1 1   21   28   29 o   15.791   4.1562   3.0756   1.2432   3.7755   2.6511   2.4576   2.3409   16.953   6.1054   14.629   5.6409 2.324189 8.312384 
1 1 1   21   28   30 f   14.280   3.8831   2.4187   1.0942   2.4146   1.9569   2.4238   2.4822   14.151   5.2293   14.409   5.7418 -0.2577610 7.766255 
1 1 1   21   29    0 o   12.154   2.3411   1.3817   0.4021   2.5375   1.0936   0.7096   0.6359   15.533   3.5896   8.7748   3.0063 6.758360 4.682250 
1 1 1   21   29    1 o   14.134   3.4506   1.6254   0.8619   2.4945   1.2964  -0.0983   2.5713   15.404   4.1245   12.865   5.5330 2.539670 6.901169 
1 1 1   21   29    2 o   59.016   1.2562   34.981   1.0395   34.311   2.2333   35.565   1.9446   58.473   1.9097   59.560   1.6325 -1.086452 2.512353 
1 1 1   21   29    3 o   42.414   1.2881   17.986   0.7652   18.825   1.6865   17.289   1.4008   43.307   1.9472   41.522   1.6869 1.784908 2.576254 
1 1 1   21   29    4 o   22.816   2.0028   5.6385   0.5461   4.1810   1.3885   6.5833   0.9001   20.015   3.5998   25.617   1.7568 -5.602057 4.005641 
1 1 1   21   29    5 o   16.267   2.7018   2.7312   0.5602   2.6204   1.6282   2.7894   0.8540   15.893   4.7556   16.642   2.5658 -0.7492952 5.403625 
1 1 1   21   29    6 o   34.452   1.6009   11.659   0.7434   13.544   1.8893   10.436   1.2257   36.665   2.5764   32.238   1.9010 4.427063 3.201825 
1 1 1   21   29    7 o   33.093   1.6956   10.903   0.7857   12.961   1.7603   9.2436   1.4193   35.878   2.4531   30.309   2.3414 5.569336 3.391124 
1 1 1   21   29    8 o   17.608   2.9698   3.3394   0.7348   2.5006   1.6189   4.0366   1.3455   15.564   4.7593   19.653   3.5536 -4.089209 5.939613 
1 1 1   21   29    9 o   24.669   2.1844   6.1328   0.7592   6.7953   1.6282   5.5542   1.4223   25.907   3.1423   23.432   3.0351 2.475357 4.368719 
1 1 1   21   29   10 o   54.482   1.3436   29.454   1.0046   32.511   2.4084   27.267   1.7234   56.844   2.1185   52.120   1.6533 4.723373 2.687255 
1 1 1   21   29   11 o   21.797   2.9198   4.9599   0.8648   4.9275   1.9446   4.9859   1.5575   21.464   4.6604   22.131   3.5189 -0.6662178 5.839699 
1 1 1   21   29   12 o   63.091   1.4886   39.948   1.3121   41.558   2.9184   38.633   2.3839   64.206   2.2727   61.976   1.9232 2.229713 2.977211 
1 1 1   21   29   13 o   54.101   1.4929   29.401   1.1252   30.502   2.5283   28.517   2.0275   54.972   2.2996   53.231   1.9045 1.740669 2.985823 
1 1 1   21   29   14 o   17.372   3.5160   3.2392   0.9022   2.9460   2.0890   3.4621   1.5882   16.822   5.4475   17.921   4.4467 -1.098991 7.031948 
1 1 1   21   29   15 o   54.624   1.5986   30.190   1.2275   29.884   2.6112   30.462   2.3163   54.323   2.4034   54.925   2.1086 -0.6016197 3.197248 
1 1 1   21   29   16 o   16.848   3.3784   2.8358   0.7863   4.5681   2.1934   1.8678   1.2257   20.319   5.3308   13.376   4.1516 6.943439 6.756717 
1 1 1   21   29   17 o   31.317   1.9676   10.251   0.8101   8.8689   1.9630   11.222   1.3793   29.331   3.3463   33.303   2.0709 -3.971914 3.935280 
1 1 1   21   29   18 o   15.598   3.1670   2.3670   0.7837   4.5803   1.8770   0.7803   1.3455   20.397   4.6953   10.800   4.2513 9.597650 6.334040 
1 1 1   21   29   19 o   15.440   3.4364   2.2022   0.9949  -0.2396   2.2057   4.2086   1.8125   11.404   5.0145   19.477   4.7000 -8.072618 6.872728 
1 1 1   21   29   20 o   13.300   3.9335   0.4738   1.2902   1.7111   2.1873  -1.3056   3.1457   14.170   5.4551   12.430   5.6686 1.740582 7.867080 
1 1 1   21   29   21 o   12.480   3.5775   0.8763   1.0066   1.5636   1.8493   0.0553   2.2088   13.295   5.0447   11.665   5.0738 1.630344 7.154918 
1 1 1   21   29   22 o   14.799   3.9050   2.0158   1.1407   0.8940   2.3316   3.0904   2.2333   12.974   5.4087   16.624   5.6340 -3.649882 7.809998 
1 1 1   21   29   23 o   29.982   2.8542   10.030   1.1151   13.388   2.2272   6.6632   2.2333   35.763   3.1139   24.201   4.7844 11.56168 5.708488 
1 1 1   21   29   24 o   15.123   4.4636   1.5138   1.5995   2.3347   2.6849   0.3041   3.9567   15.454   6.0242   14.792   6.5882 0.6619234 8.927284 
1 1 1   21   29   25 o   11.951   3.6264   0.5195   1.0893   0.1321   2.0060   0.9800   2.3839   11.015   4.8130   12.886   5.4256 -1.871659 7.252756 
1 1 1   21   29   26 o   11.635   3.8810  -1.4017   1.4415  -2.0152   2.2518  -0.3103   4.0059   9.3608   4.4448   13.910   6.3633 -4.549186 7.761914 
1 1 1   21   29   27 o   13.790   3.7457   1.8323   1.0745   2.7832   2.0183   0.7496   2.2979   15.332   5.3461   12.247   5.2478 3.084848 7.491315 
1 1 1   21   29   28 o   27.466   3.7142   9.4170   1.3906   6.8383   2.8201   11.925   2.7433   22.603   6.0975   32.329   4.2427 -9.726406 7.428377 
1 1 1   21   29   29 o   21.130   4.1723   5.9775   1.2958   5.5265   2.5375   6.4481   2.6481   20.286   5.9011   21.973   5.9001 -1.686764 8.344684 
1 1 1   21   30    0 o   23.941   3.0304   5.0229   0.5369   7.7199   3.0566   4.4483   0.6513   26.818   5.8604   21.065   1.5459 5.752949 6.060891 
1 1 1   21   30    1 o   21.152   2.1462   5.5557   0.4874   2.1074   1.2012   7.9104   0.8202   14.209   4.0366   28.094   1.4598 -13.88439 4.292489 
1 1 1   21   30    2 o   43.360   1.1549   19.101   0.6923   16.521   1.4899   21.341   1.2933   40.572   1.8361   46.147   1.4013 -5.575195 2.309755 
1 1 1   21   30    3 o   46.375   1.2960   21.727   0.8229   20.604   1.8924   22.591   1.4561   45.281   2.0895   47.468   1.5338 -2.186852 2.592046 
1 1 1   21   30    4 o   33.174   1.6785   11.133   0.7468   10.764   1.8155   11.391   1.2687   32.666   2.7790   33.683   1.8834 -1.016819 3.357050 
1 1 1   21   30    5 o   50.048   1.3670   25.226   0.9275   24.727   2.2118   25.587   1.5974   49.585   2.2303   50.511   1.5813 -0.9261246 2.734023 
1 1 1   21   30    6 f   47.561   1.4030   22.848   0.8949   22.054   2.1750   23.402   1.5206   46.816   2.3229   48.307   1.5739 -1.491165 2.805911 
1 1 1   21   30    7 o   33.213   1.6360   10.858   0.7447   12.878   1.8217   9.4618   1.2595   35.744   2.5482   30.681   2.0526 5.063150 3.272092 
1 1 1   21   30    8 o   31.137   1.8409   9.7680   0.7982   9.9226   1.7848   9.6430   1.4438   31.332   2.8482   30.942   2.3331 0.3903999 3.681843 
1 1 1   21   30    9 o   47.386   1.5792   22.386   1.0204   24.075   2.4699   21.197   1.7388   48.847   2.5282   45.924   1.8931 2.923046 3.158371 
1 1 1   21   30   10 o   64.276   1.4553   41.433   1.3089   43.245   2.8938   39.936   2.3900   65.524   2.2082   63.027   1.8960 2.497040 2.910502 
1 1 1   21   30   11 o   72.049   1.5215   51.184   1.4801   58.798   3.7355   46.187   2.4515   76.314   2.4475   67.784   1.8083 8.530289 3.043036 
1 1 1   21   30   12 o   34.985   2.1666   12.203   0.9892   13.538   2.6481   11.406   1.5790   36.364   3.6411   33.607   2.3492 2.756721 4.333165 
1 1 1   21   30   13 o   20.319   3.1036   4.3797   0.8621   5.5388   1.9261   3.4406   1.5606   22.767   4.3867   17.871   4.3917 4.896065 6.207259 
1 1 1   21   30   14 o   26.263   2.7276   7.2974   0.9588   6.4727   2.1105   7.9841   1.7572   24.571   4.4589   27.955   3.1429 -3.383818 5.455242 
1 1 1   21   30   15 o   39.855   1.9363   15.986   1.0784   18.407   2.4453   14.076   1.9292   42.487   2.8777   37.222   2.5915 5.265717 3.872600 
1 1 1   21   30   16 o   27.083   2.6808   7.8301   0.9720   6.5341   2.0797   8.9672   1.8248   24.602   4.3842   29.563   3.0862 -4.961220 5.361538 
1 1 1   21   30   17 o   17.432   3.1608   3.2193   0.7674   4.4237   1.8616   2.3747   1.3056   20.037   4.7181   14.827   4.2073 5.210041 6.321568 
1 1 1   21   30   18 o   26.368   2.4970   7.2206   0.9304   6.7922   1.8217   7.6677   1.9016   25.560   3.5636   27.176   3.4986 -1.616167 4.993914 
1 1 1   21   30   19 o   18.376   3.5255   3.7991   0.9947   2.2211   2.1320   5.1794   1.8647   15.053   5.4697   21.700   4.4497 -6.646677 7.051095 
1 1 1   21   30   20 o   18.227   3.8649   3.7795   1.1008   2.9061   2.3747   4.5343   2.0521   16.491   5.7942   19.962   5.1165 -3.470837 7.729882 
1 1 1   21   30   21 o   32.335   2.3315   11.021   1.0460   13.809   2.1504   8.3804   2.0367   36.493   2.9463   28.177   3.6142 8.315521 4.662941 
1 1 1   21   30   22 o   18.559   3.4751   3.9953   0.9023   3.3546   2.4146   4.3776   1.4408   17.114   5.8582   20.004   3.7399 -2.889553 6.950192 
1 1 1   21   30   23 o   16.240   3.5246   2.9942   0.8835   3.3731   1.8862   2.6604   1.6620   17.100   5.1189   15.380   4.8465 1.720573 7.049237 
1 1 1   21   30   24 o   22.038   3.8090   5.8956   1.1805   5.0473   2.6173   6.5925   2.1504   20.113   6.0318   23.963   4.6530 -3.849586 7.617918 
1 1 1   21   30   25 o   24.173   3.3085   6.7377   1.0935   7.0287   2.0244   6.3959   2.3777   25.296   4.0015   23.051   5.2701 2.245642 6.617085 
1 1 1   21   30   26 f   12.740   4.2073  -0.5615   1.5722  -1.5299   2.3931   1.2933   4.5834   10.005   4.6941   15.475   6.9837 -5.469554 8.414669 
1 1 1   21   30   27 o   17.779   4.2944   4.0958   1.3191   3.3823   2.8232   4.7217   2.4760   16.515   6.2428   19.043   5.8986 -2.527752 8.588753 
1 1 1   21   30   28 o   13.137   4.0520   0.6758   1.3894   1.7664   2.0367  -1.6650   4.3715   13.211   5.2211   13.062   6.1979 0.1492147 8.103932 
1 1 1   21   30   29 o   16.895   4.5276   3.5157   1.7343   5.9197   2.9307   0.0307   4.2486   20.154   6.4450   13.636   6.3606 6.517959 9.055113 
1 1 1   21   31    0 o   63.836   1.7149   41.197   0.9477   40.701   4.1779   41.343   1.2257   63.407   3.2945   64.265   0.9536 -0.8584366 3.429781 
1 1 1   21   31    1 o   41.634   1.1575   17.730   0.6579   14.850   1.4500   20.122   1.2042   38.458   1.8852   44.811   1.3437 -6.353115 2.315012 
1 1 1   21   31    2 o   62.935   1.1721   39.820   1.0335   38.581   2.2180   40.901   1.9354   62.001   1.7887   63.870   1.5151 -1.869297 2.344108 
1 1 1   21   31    3 o   45.651   1.2144   20.338   0.7338   23.713   1.9415   18.288   1.1796   48.585   1.9981   42.717   1.3808 5.867306 2.428734 
1 1 1   21   31    4 o   22.999   2.0287   5.2362   0.6106   5.8122   1.6282   4.8906   0.9769   23.947   3.3995   22.052   2.2150 1.895628 4.057441 
1 1 1   21   31    5 o   25.365   1.9018   6.8068   0.6343   4.7094   1.3978   8.5494   1.1612   21.562   3.2412   29.168   1.9905 -7.606026 3.803633 
1 1 1   21   31    6 o   45.424   1.3290   20.329   0.8307   23.817   2.0029   17.858   1.4193   48.668   2.0578   42.180   1.6824 6.487938 2.657979 
1 1 1   21   31    7 o   51.540   1.4552   26.674   1.0229   27.012   2.4299   26.428   1.7664   51.776   2.3466   51.303   1.7215 0.4726448 2.910359 
1 1 1   21   31    8 o   16.000   3.1084   2.7175   0.7158   1.9999   1.8985   3.1519   1.1489   14.684   5.1786   17.317   3.4396 -2.632600 6.216851 
1 1 1   21   31    9 o   17.329   3.3292   2.9973   0.7853   4.5035   2.1473   2.1289   1.2380   20.414   5.2348   14.244   4.1149 6.170048 6.658476 
1 1 1   21   31   10 o   95.450   1.5565   91.407   2.0488   95.235   4.7647   88.520   3.5942   97.102   2.4534   93.798   1.9159 3.304039 3.112901 
1 1 1   21   31   11 o   26.645   2.3478   7.2864   0.8751   6.6140   1.8371   7.8981   1.6712   25.415   3.6142   27.875   2.9977 -2.459806 4.695538 
1 1 1   21   31   12 o   27.135   2.3679   7.4469   0.8997   9.0378   2.0060   6.1532   1.6312   29.731   3.3736   24.539   3.3237 5.191259 4.735861 
1 1 1   21   31   13 o   30.925   2.4606   9.9765   1.0317   8.7706   2.3531   10.918   1.8371   29.092   4.0443   32.758   2.8040 -3.665739 4.921270 
1 1 1   21   31   14 o   12.541   3.5309   0.9347   0.9416   1.5360   2.0367   0.4178   1.7510   13.826   5.2801   11.255   4.6892 2.571846 7.061775 
1 1 1   21   31   15 o   37.190   2.1109   14.136   1.0826   14.411   2.4975   13.925   1.9108   37.398   3.3391   36.982   2.5834 0.4158440 4.221802 
1 1 1   21   31   16 o   16.777   3.4664   2.8059   1.0257   0.3011   2.1443   5.1026   1.9661   12.004   5.1039   21.551   4.6920 -9.547499 6.932881 
1 1 1   21   31   17 o   57.564   1.6215   33.675   1.3183   33.641   2.7156   33.706   2.5620   57.509   2.3611   57.619   2.2233 -0.1103325 3.243070 
1 1 1   21   31   18 o   29.912   2.2799   9.2372   0.9623   10.125   2.0244   8.4326   1.8340   31.275   3.2365   28.549   3.2120 2.726326 4.559824 
1 1 1   21   31   19 o   27.601   3.1470   8.3087   1.1768   7.7568   2.5559   8.7798   2.1811   26.316   5.0357   28.885   3.7756 -2.568222 6.293918 
1 1 1   21   31   20 f   26.880   3.1225   8.5877   1.0627   13.065   2.0644   3.8369   2.1903   35.528   2.9053   18.233   5.5280 17.29515 6.244945 
1 1 1   21   31   21 o   15.580   3.5178   2.6806   0.8530   2.6880   2.1381   2.6757   1.4193   15.709   5.5001   15.451   4.3874 0.2577724 7.035632 
1 1 1   21   31   22 o   14.882   3.8785   2.2135   1.0907   1.5514   2.5467   2.7095   1.9077   14.182   5.7495   15.583   5.2071 -1.400508 7.757007 
1 1 1   21   31   23 o   13.447   3.7930   1.4251   1.1015   0.6513   2.1289   2.2548   2.2825   12.057   5.1042   14.838   5.6120 -2.781376 7.585997 
1 1 1   21   31   24 o   15.403   4.0681   2.5461   1.2209   1.6742   2.5129   3.3700   2.3747   14.025   5.7018   16.781   5.8039 -2.756321 8.136103 
1 1 1   21   31   25 o   17.412   3.6104   3.6825   0.9470   4.1073   1.9722   3.2901   1.8217   18.321   5.1622   16.504   5.0489 1.816442 7.220810 
1 1 1   21   31   26 o   11.255   3.6818  -1.0224   1.3686  -0.7465   2.4545  -1.3701   3.0935   10.899   4.9838   11.612   5.4208 -0.7132463 7.363655 
1 1 1   21   31   27 f   10.682   3.5044  -0.9568   1.2167  -1.7172   2.1228   0.0645   2.8508   9.1454   4.3298   12.219   5.5115 -3.073690 7.008793 
1 1 1   21   31   28 o   20.860   3.7750   5.5426   1.0996   5.3268   1.9231   5.8307   2.5682   20.908   4.7117   20.811   5.8994 0.9713173E-01 7.550065 
1 1 1   21   32    0 o   71.165   2.6034   51.163   2.5977   62.260   5.6340   41.669   4.8200   78.311   3.5972   64.019   3.7645 14.29150 5.206836 
1 1 1   21   32    1 o   69.299   1.9458   45.199   1.2999   55.496   5.4098   41.942   1.7111   73.904   3.6600   64.695   1.3224 9.209259 3.891594 
1 1 1   21   32    2 o   42.257   1.1426   17.853   0.6551   18.281   1.5821   17.550   1.1182   42.666   1.8540   41.847   1.3361 0.8193054 2.285268 
1 1 1   21   32    3 o   20.688   1.8595   4.0151   0.5051   5.9505   1.4223   2.9491   0.7834   24.260   2.9315   17.115   2.2885 7.144310 3.718958 
1 1 1   21   32    4 o   42.646   1.2708   17.821   0.7385   21.221   1.8371   15.535   1.2349   45.943   1.9993   39.349   1.5692 6.593861 2.541539 
1 1 1   21   32    5 o   16.674   2.6935   3.0409   0.6091   1.9599   1.5698   3.7263   0.9953   14.134   4.7235   19.214   2.5901 -5.079514 5.387019 
1 1 1   21   32    6 o   32.153   1.7495   10.569   0.7613   9.5693   1.7695   11.323   1.3363   30.751   2.8771   33.554   1.9913 -2.803291 3.498977 
1 1 1   21   32    7 o   49.554   1.3817   23.983   0.9066   28.219   2.4023   21.415   1.4561   52.917   2.2699   46.190   1.5762 6.727345 2.763472 
1 1 1   21   32    8 o   48.118   1.5384   23.070   0.9906   24.699   2.5006   22.002   1.6404   49.445   2.5287   46.791   1.7530 2.654343 3.076854 
1 1 1   21   32    9 o   85.619   1.5542   73.341   1.8121   77.682   4.3807   70.278   3.0904   87.657   2.4987   83.581   1.8488 4.076134 3.108313 
1 1 1   21   32   10 o   27.741   2.3052   7.6545   0.8610   8.9825   2.1965   6.7983   1.4162   29.589   3.7116   25.892   2.7348 3.697550 4.610332 
1 1 1   21   32   11 o   23.375   2.4773   5.5347   0.8012   6.1686   1.8770   5.0627   1.3978   24.473   3.8349   22.278   3.1371 2.194542 4.954553 
1 1 1   21   32   12 o   36.176   2.0686   13.647   0.9840   11.839   2.3869   14.915   1.6742   33.938   3.5166   38.414   2.1792 -4.476067 4.137115 
1 1 1   21   32   13 o   35.818   2.0575   13.313   0.9956   11.692   2.2917   14.558   1.7603   33.726   3.3975   37.909   2.3217 -4.182690 4.115000 
1 1 1   21   32   14 o   63.068   1.6723   40.602   1.4760   37.322   3.1119   43.561   2.8078   60.546   2.5699   65.590   2.1404 -5.044247 3.344512 
1 1 1   21   32   15 o   54.738   1.7469   30.565   1.3273   29.672   2.9522   31.294   2.4115   53.903   2.7384   55.572   2.1697 -1.669094 3.493789 
1 1 1   21   32   16 o   35.811   2.1108   13.382   1.0151   11.944   2.3808   14.451   1.7695   33.925   3.5090   37.697   2.3470 -3.771961 4.221509 
1 1 1   21   32   17 o   16.145   3.1688   2.1210   1.0220   5.6279   1.9476  -1.7510   2.1504   22.657   4.4569   9.6332   4.5058 13.02364 6.337678 
1 1 1   21   32   18 o   10.922   3.6463  -2.1850   1.3241  -2.8447   2.1596  -1.1397   3.4222   8.7530   4.2103   13.090   5.9544 -4.337331 7.292544 
1 1 1   21   32   19 o   44.717   2.0195   20.556   1.2637   21.943   2.8078   19.421   2.2979   45.979   3.0534   43.455   2.6439 2.523705 4.038977 
1 1 1   21   32   20 o   13.546   3.4823   1.7291   0.8795   0.9370   2.1596   2.2733   1.4838   12.695   5.2432   14.398   4.5840 -1.703517 6.964530 
1 1 1   21   32   21 o   12.608   3.9798  -0.2679   1.4195   0.4116   2.3716  -1.2810   3.5359   12.318   5.3060   12.898   5.9330 -0.5807552 7.959506 
1 1 1   21   32   22 o   13.100   3.7599   0.9636   1.1515  -0.4977   2.4392   2.2702   2.1811   11.367   5.1142   14.832   5.5129 -3.464953 7.519760 
1 1 1   21   32   23 o   15.343   3.4964   2.5316   0.9691   0.7281   2.0552   4.1411   1.8340   11.941   5.0332   18.745   4.8545 -6.803974 6.992755 
1 1 1   21   32   24 o   27.980   3.4026   9.0459   1.3198   9.5693   2.7648   8.5678   2.5252   28.897   4.7839   27.063   4.8401 1.833567 6.805290 
1 1 1   21   32   25 o   12.250   3.4354   0.1437   1.0060  -2.3962   1.7572   3.5451   2.3531   7.6696   3.7121   16.831   5.7817 -9.161425 6.870812 
1 1 1   21   32   26 o   13.445   3.5690   1.8987   0.9288   1.1889   1.7388   2.7126   1.9937   11.861   4.7744   15.030   5.3063 -3.169226 7.138077 
1 1 1   21   32   27 o   16.640   4.1887   3.5919   1.2445   3.3731   2.6573   3.7847   2.3409   16.241   6.0753   17.039   5.7681 -0.7981796 8.377346 
1 1 1   21   33    0 f   31.210   3.9336   9.7833   1.5746   7.9258   2.4760   13.028   4.3254   27.781   4.4564   34.640   6.4834 -6.859236 7.867237 
1 1 1   21   33    1 o   34.550   3.6967   12.830   1.6646   14.414   2.9583   10.792   3.8062   37.566   3.9375   31.533   6.2577 6.033133 7.393395 
1 1 1   21   33    2 o   80.146   1.6842   64.048   1.6213   66.917   4.8722   62.617   2.4299   81.292   2.9967   79.000   1.5380 2.292587 3.368324 
1 1 1   21   33    3 o   41.552   1.1430   16.760   0.6414   20.788   1.6466   14.190   1.0506   45.487   1.8099   37.617   1.3965 7.870934 2.286061 
1 1 1   21   33    4 o   17.135   2.5456   2.9641   0.5427   3.3761   1.5698   2.7464   0.8294   17.775   4.4271   16.496   2.5141 1.279341 5.091199 
1 1 1   21   33    5 o   34.007   1.7304   12.549   0.7370   8.1531   1.7357   15.793   1.2810   28.353   3.0609   39.662   1.6149 -11.30957 3.460783 
1 1 1   21   33    6 o   24.948   2.0911   6.0738   0.6921   7.5387   1.8493   5.1978   1.1059   27.206   3.3988   22.691   2.4369 4.514927 4.182145 
1 1 1   21   33    7 o   32.289   1.7486   10.371   0.7649   11.535   1.8985   9.5846   1.2810   33.734   2.8139   30.844   2.0766 2.889332 3.497221 
1 1 1   21   33    8 o   36.505   1.6295   13.185   0.8027   15.040   2.0244   11.965   1.3302   38.537   2.6266   34.473   1.9293 4.064545 3.259033 
1 1 1   21   33    9 o   31.644   2.1155   10.443   0.8680   9.0624   2.1627   11.369   1.4500   29.723   3.6381   33.566   2.1599 -3.843660 4.230954 
1 1 1   21   33   10 o   44.166   1.6524   19.266   0.9968   22.975   2.4637   16.745   1.6742   47.593   2.5883   40.738   2.0549 6.855400 3.304856 
1 1 1   21   33   11 o   28.179   2.6120   8.2567   1.0253   7.3513   2.1688   9.0685   1.9446   26.609   4.0754   29.750   3.2682 -3.141346 5.224010 
1 1 1   21   33   12 o   16.045   3.4524   2.7276   0.8760   1.8155   2.1197   3.3700   1.4930   14.467   5.4232   17.623   4.2739 -3.155364 6.904888 
1 1 1   21   33   13 o   29.625   2.2780   8.6213   0.9146   12.165   2.3531   6.3683   1.4961   34.323   3.4279   24.926   3.0010 9.397587 4.555949 
1 1 1   21   33   14 o   20.556   3.3935   4.7111   0.9974   3.2287   2.2364   5.9044   1.8002   17.292   5.6379   23.820   3.7787 -6.528692 6.787082 
1 1 1   21   33   15 o   13.272   3.5245   1.5032   0.8387   1.8278   2.2610   1.3117   1.3332   14.574   5.5639   11.971   4.3278 2.603433 7.048927 
1 1 1   21   33   16 o   19.113   3.5037   3.9209   0.9529   6.0303   2.3040   2.4330   1.6251   23.181   5.1072   15.045   4.7981 8.136095 7.007480 
1 1 1   21   33   17 o   35.242   2.3431   12.909   1.1665   12.939   2.3992   12.881   2.2702   35.245   3.4037   35.239   3.2212 0.5996704E-02 4.686248 
1 1 1   21   33   18 o   41.953   1.7935   17.610   1.0143   20.699   2.5805   15.609   1.6712   44.755   2.8829   39.151   2.1342 5.603863 3.586912 
1 1 1   21   33   19 o   30.349   2.8955   10.381   1.1187   7.1608   2.4207   13.148   2.0797   25.095   5.0004   35.602   2.9208 -10.50752 5.790974 
1 1 1   21   33   20 o   14.222   3.6244   1.6485   0.9853  -0.0492   1.7080   3.9629   2.3286   10.151   4.4384   18.293   5.7312 -8.141030 7.248898 
1 1 1   21   33   21 o   14.431   3.8614   1.8625   1.1004   3.2532   2.4422   0.7219   2.0029   16.882   5.8814   11.981   5.0050 4.901080 7.722703 
1 1 1   21   33   22 o   17.086   4.1767   2.6485   1.5295   5.9781   2.7341  -1.5790   3.4714   21.827   6.0548   12.344   5.7548 9.482358 8.353334 
1 1 1   21   33   23 o   15.925   2.8805   0.8885   0.9640  -3.7601   1.6435   7.4834   2.3316   6.4883   3.2276   25.362   4.7719 -18.87417 5.760905 
1 1 1   21   33   24 o   14.401   3.8103   2.2555   0.9916   3.1027   2.5436   1.7142   1.6251   16.006   5.9526   12.796   4.7580 3.210613 7.620506 
1 1 1   21   33   25 o   16.442   4.1483   3.2508   1.2663   4.4913   2.5037   1.9814   2.5620   18.614   5.9574   14.270   5.7743 4.344166 8.296640 
1 1 1   21   33   26 o   10.982   3.6223  -0.9943   1.2354   0.1567   1.7541  -3.7355   4.1779   10.231   4.4854   11.732   5.6890 -1.501240 7.244516 
1 1 1   21   33   27 o   13.497   4.1897   0.9066   1.5951   2.1627   2.6911  -0.9216   3.9168   14.246   5.8641   12.748   5.9855 1.497978 8.379368 
1 1 1   21   34    0 o   30.712   4.6236   10.515   1.9856   13.726   3.7816   6.9642   4.1810   36.325   5.2052   25.099   7.6430 11.22596 9.247157 
1 1 1   21   34    1 o   61.708   2.8521   39.133   2.4693   40.984   4.6940   37.079   5.2101   63.368   3.7038   60.049   4.3382 3.319378 5.704223 
1 1 1   21   34    2 o   34.837   4.0242   13.306   1.8432   16.168   3.4345   9.9901   3.9782   39.642   4.3319   30.032   6.7831 9.610205 8.048314 
1 1 1   21   34    3 o   52.672   1.0395   27.779   0.7684   28.662   1.6712   27.027   1.4223   53.433   1.5638   51.911   1.3700 1.522388 2.079019 
1 1 1   21   34    4 o   45.762   1.2346   20.778   0.7748   22.957   1.8616   19.225   1.3271   47.763   1.9488   43.762   1.5163 4.000507 2.469222 
1 1 1   21   34    5 o   42.642   1.3915   17.976   0.8105   20.542   1.9845   16.205   1.3701   45.132   2.1986   40.152   1.7061 4.979511 2.782928 
1 1 1   21   34    6 o   37.727   1.5150   14.473   0.7898   13.326   1.7480   15.418   1.4408   36.311   2.4069   39.144   1.8404 -2.832684 3.029899 
1 1 1   21   34    7 o   48.808   1.4753   23.314   0.9816   28.923   2.4576   19.584   1.6343   53.508   2.2965   44.108   1.8526 9.400158 2.950606 
1 1 1   21   34    8 o   33.145   1.7202   11.134   0.7567   11.053   1.8954   11.188   1.2595   32.965   2.8749   33.325   1.8897 -0.3609848 3.440402 
1 1 1   21   34    9 o   32.222   1.8169   10.123   0.7984   14.497   1.9968   7.2100   1.3302   37.779   2.6427   26.665   2.4942 11.11352 3.633875 
1 1 1   21   34   10 o   32.499   1.9001   10.638   0.8509   11.551   2.0060   9.9656   1.4776   33.634   2.9821   31.363   2.3557 2.271307 3.800275 
1 1 1   21   34   11 o   22.476   2.8349   5.7646   0.7844   3.7724   1.9446   7.1117   1.3148   18.497   5.0963   26.456   2.4849 -7.959229 5.669868 
1 1 1   21   34   12 o   30.374   1.9699   9.3762   0.8388   10.101   1.8524   8.7767   1.5329   31.401   2.9496   29.346   2.6118 2.054834 3.939738 
1 1 1   21   34   13 o   20.318   3.1713   4.5121   0.8847   4.7155   1.8647   4.3284   1.6835   20.720   4.6191   19.917   4.3464 0.8028450 6.342505 
1 1 1   21   34   14 o   50.573   1.8050   26.287   1.2558   24.573   2.8293   27.654   2.2579   48.938   2.8907   52.208   2.1624 -3.270214 3.610025 
1 1 1   21   34   15 f   16.085   3.6974   2.7869   0.9534   2.7955   2.1780   2.7802   1.6957   16.240   5.5638   15.929   4.8709 0.3106880 7.394700 
1 1 1   21   34   16 o   45.674   1.9776   21.687   1.2452   19.317   2.7310   23.673   2.2886   43.181   3.1623   48.168   2.3757 -4.987366 3.955257 
1 1 1   21   34   17 o   14.683   4.1090   1.7578   1.1860   1.8309   1.8555   1.6282   3.2870   13.817   5.0947   15.550   6.4483 -1.732655 8.218059 
1 1 1   21   34   18 o   18.850   3.4976   4.0285   0.9454   5.0289   2.0675   3.1857   1.7418   20.943   4.9983   16.757   4.8939 4.186054 6.995215 
1 1 1   21   34   19 o   19.680   3.9989   4.6255   1.1782   4.1380   2.5498   5.0442   2.1903   18.622   6.0172   20.738   5.2687 -2.115417 7.997880 
1 1 1   21   34   20 o   19.848   3.9282   4.6761   1.1481   5.0104   2.2825   4.3377   2.3101   20.583   5.4556   19.113   5.6534 1.469795 7.856444 
1 1 1   21   34   21 o   15.718   3.7185   2.4394   1.1378  -0.0614   2.4084   4.6787   2.1565   11.696   5.1811   19.740   5.3352 -8.044030 7.436963 
1 1 1   21   34   22 o   18.097   3.9762   3.9977   1.1357   3.2440   2.2088   4.7954   2.3378   16.499   5.6030   19.694   5.6434 -3.194128 7.952394 
1 1 1   21   34   23 o   12.348   3.1572   0.9193   0.8431  -1.1827   1.6005   3.2594   1.7818   8.2709   3.8730   16.425   4.9870 -8.153728 6.314334 
1 1 1   21   34   24 o   13.511   4.1477   0.5051   1.5470   2.0398   2.5866  -1.7787   3.8492   14.450   5.8205   12.572   5.9107 1.877266 8.295490 
1 1 1   21   34   25 o   11.971   3.7507   0.2640   1.2703   0.8325   2.2794  -0.4516   2.8692   12.158   5.2187   11.784   5.3884 0.3744469 7.501313 
1 1 1   21   34   26 o   19.833   3.8150   5.0136   1.0874   4.3284   1.9661   5.8614   2.4330   18.508   5.1346   21.158   5.6438 -2.650436 7.629970 
1 1 1   21   35    0 f   28.413   4.4359   9.1919   1.6078   10.503   2.5129   6.8628   4.4636   31.990   3.9276   24.837   7.9551 7.153366 8.871829 
1 1 1   21   35    1 o   44.864   3.3657   21.379   1.9674   23.178   3.3085   18.739   4.8538   47.645   3.4721   42.084   5.7668 5.560940 6.731349 
1 1 1   21   35    2 o   61.841   2.5901   38.808   2.2069   36.489   3.8369   41.948   5.1947   59.857   3.2051   63.825   4.0695 -3.968472 5.180119 
1 1 1   21   35    3 o   18.243   4.3242   3.4105   1.3086   3.0075   2.4392   3.8769   2.8232   17.275   5.8879   19.210   6.3345 -1.934864 8.648305 
1 1 1   21   35    4 o   32.254   1.2658   10.319   0.5633   11.646   1.3363   9.3512   0.9738   34.002   1.9651   30.506   1.5961 3.495770 2.531621 
1 1 1   21   35    5 o   26.291   1.8589   7.3964   0.6219   5.3729   1.4930   8.8412   1.0660   22.941   3.2539   29.640   1.7982 -6.698471 3.717748 
1 1 1   21   35    6 o   9.5101   2.6754   0.4787   0.5333   0.0584   1.3425   0.7557   0.8847   9.4618   4.0312   9.5583   3.5186 -0.9646130E-01 5.350827 
1 1 1   21   35    7 o   68.491   1.4989   47.170   1.4207   49.152   3.2686   45.647   2.5129   69.681   2.3454   67.300   1.8669 2.380363 2.997727 
1 1 1   21   35    8 o   18.602   3.0611   3.8476   0.7885   2.4914   1.9907   4.7370   1.3056   15.669   5.3191   21.535   3.0314 -5.865458 6.122278 
1 1 1   21   35    9 o   42.928   1.6513   18.532   0.9645   19.612   2.3347   17.772   1.6435   43.900   2.6591   41.956   1.9586 1.943630 3.302614 
1 1 1   21   35   10 o   12.081   3.8598  -0.8274   1.3140  -1.0107   2.1627  -0.5437   3.3485   10.466   4.7533   13.696   6.0826 -3.230083 7.719593 
1 1 1   21   35   11 o   16.331   3.1530   2.9231   0.8046   1.2810   1.9814   4.0458   1.3548   13.186   5.1680   19.476   3.6134 -6.290163 6.305961 
1 1 1   21   35   12 o   15.887   3.1331   2.7361   0.7368   3.3546   1.5360   2.1658   1.4162   17.493   4.3929   14.281   4.4686 3.211841 6.266200 
1 1 1   21   35   13 o   13.174   3.9145   0.8050   1.0608   0.5560   1.5698   1.3240   3.2717   10.920   4.4841   15.428   6.4177 -4.508235 7.829016 
1 1 1   21   35   14 o   13.442   3.6061   1.5467   0.9380   1.3363   2.1381   1.7111   1.6712   13.476   5.3420   13.407   4.8455 0.6879997E-01 7.212187 
1 1 1   21   35   15 o   49.473   1.9833   25.118   1.3692   25.792   3.0443   24.567   2.4883   49.951   3.0473   48.995   2.5394 0.9565468 3.966695 
1 1 1   21   35   16 o   16.458   3.8338   2.9682   1.0092   3.4007   2.3992   2.6542   1.7418   17.393   5.8395   15.522   4.9692 1.870862 7.667632 
1 1 1   21   35   17 o   21.896   3.3553   5.3550   1.0048   6.8843   2.2548   4.1257   1.8125   24.753   4.7239   19.039   4.7663 5.714378 6.710660 
1 1 1   21   35   18 o   24.626   3.2046   6.7467   1.0909   6.0641   2.1412   7.4557   2.2241   23.052   4.8024   26.200   4.2445 -3.147863 6.409281 
1 1 1   21   35   19 o   26.141   3.2264   7.6220   1.1573   6.9550   2.3777   8.2545   2.2548   24.622   5.0025   27.661   4.0759 -3.039158 6.452746 
1 1 1   21   35   20 o   27.253   3.3913   8.8779   1.2057   5.4067   2.5559   11.978   2.2825   20.946   5.8685   33.559   3.4007 -12.61243 6.782613 
1 1 1   21   35   21 o   10.199   3.2429  -0.4420   0.9592  -1.3732   2.4361   0.1628   1.5821   10.393   4.8358   10.005   4.3221 0.3882961 6.485809 
1 1 1   21   35   22 o   23.280   3.8585   6.8091   1.3032   4.7524   2.8570   8.5340   2.3962   19.034   6.3723   27.525   4.3526 -8.491550 7.716933 
1 1 1   21   35   23 o   17.288   4.0048   3.7142   1.1283   3.0996   2.1228   4.4114   2.4084   15.999   5.4918   18.577   5.8303 -2.578156 8.009560 
1 1 1   21   35   24 o   18.738   4.1614   4.6113   1.2718   3.2901   2.5559   5.9197   2.5313   16.183   5.9771   21.293   5.7916 -5.110563 8.322769 
1 1 1   21   35   25 o   15.931   3.9091   2.7985   1.2460   5.3176   2.4453   0.1812   2.5405   20.066   5.7787   11.796   5.2659 8.269559 7.818133 
1 1 1   21   36    0 f   45.723   3.4160   21.668   2.1923   18.546   4.0151   25.424   4.8292   42.152   4.7627   49.294   4.8984 -7.141727 6.832071 
1 1 1   21   36    1 o   35.162   4.2432   13.363   2.0611   11.818   3.9322   15.065   4.3315   32.715   6.2338   37.610   5.7585 -4.895012 8.486498 
1 1 1   21   36    2 o   18.697   5.0468   2.8837   1.9085   4.2271   3.6127   1.3793   4.0458   20.274   7.1444   17.120   7.1302 3.153515 10.09365 
1 1 1   21   36    3 o   36.351   3.6155   14.020   1.8384   12.531   3.8185   15.403   3.5451   34.303   5.5658   38.399   4.6161 -4.095856 7.230979 
1 1 1   21   36    4 o   13.445   2.8291   1.4956   0.4671  -5.4006   3.7018   2.4914   0.5345   11.155   5.3972   15.734   1.6986 -4.579043 5.658182 
1 1 1   21   36    5 o   54.405   1.2315   29.249   0.9069   33.116   2.2671   26.671   1.5114   57.291   1.9786   51.518   1.4669 5.773647 2.463051 
1 1 1   21   36    6 o   25.753   1.9114   6.5600   0.6587   7.7660   1.7080   5.8030   1.0721   27.558   3.0990   23.949   2.2384 3.609308 3.822825 
1 1 1   21   36    7 o   21.807   2.6690   5.2388   0.7264   4.0427   1.8033   6.0457   1.2165   19.214   4.7203   24.400   2.4928 -5.186115 5.338082 
1 1 1   21   36    8 o   33.591   1.8206   11.416   0.8348   11.947   1.9968   11.035   1.4346   34.173   2.9216   33.009   2.1731 1.164185 3.641196 
1 1 1   21   36    9 o   9.8355   3.2707  -2.4132   1.1886  -1.3486   2.3409  -3.5113   2.4146   10.602   4.8559   9.0691   4.3828 1.532854 6.541342 
1 1 1   21   36   10 o   18.054   3.4695   3.6014   0.9029   3.3393   2.0767   3.8031   1.5974   17.452   5.4012   18.655   4.3563 -1.202686 6.939054 
1 1 1   21   36   11 o   12.560   3.3793   1.1509   0.8042   2.2764   2.0337   0.4147   1.3302   15.117   5.3569   10.003   4.1210 5.114191 6.758680 
1 1 1   21   36   12 o   22.639   2.9699   5.3936   0.9198   6.9673   2.1350   4.2025   1.6159   25.685   4.1562   19.592   4.2435 6.092981 5.939780 
1 1 1   21   36   13 o   20.071   2.8876   4.3312   0.8249   7.2929   1.8432   1.9323   1.4930   26.459   3.4831   13.682   4.6065 12.77693 5.775102 
1 1 1   21   36   14 o   42.564   1.7628   18.367   1.0520   21.077   2.3409   16.156   1.9108   45.355   2.5806   39.772   2.4022 5.582733 3.525594 
1 1 1   21   36   15 o   16.812   3.5739   3.1738   0.9323   3.8738   1.8801   2.4852   1.8493   18.439   4.9806   15.185   5.1269 3.253349 7.147814 
1 1 1   21   36   16 o   12.145   3.8798  -0.6353   1.3618   0.0737   2.1995  -1.7879   3.5758   11.595   5.0535   12.696   5.8884 -1.100295 7.759544 
1 1 1   21   36   17 o   21.380   3.7920   5.3022   1.1304   6.4205   2.5897   4.4360   2.0060   23.235   5.6250   19.524   5.0868 3.710966 7.583934 
1 1 1   21   36   18 o   26.828   2.9984   7.9183   1.1028   8.8320   2.1903   6.9919   2.2211   28.747   3.8097   24.910   4.6313 3.836399 5.996880 
1 1 1   21   36   19 o   10.058   3.3619  -2.1523   1.2600  -2.7709   2.4822  -1.5145   2.5590   9.4860   4.5509   10.629   4.9497 -1.143175 6.723819 
1 1 1   21   36   20 f   17.054   4.1350   3.4999   1.2021   3.7816   2.5098   3.2410   2.3071   17.580   5.9726   16.529   5.7203 1.051756 8.270059 
1 1 1   21   36   21 o   18.716   3.5224   4.2260   0.9537   3.7908   2.0398   4.6080   1.7910   17.610   5.3337   19.822   4.6022 -2.211235 7.044764 
1 1 1   21   36   22 o   12.002   4.0243  -1.6687   1.6789  -1.9354   2.7187  -1.2380   4.3899   10.419   4.9184   13.585   6.3710 -3.166620 8.048633 
1 1 1   21   36   23 o   22.148   3.6323   6.0449   1.1189   5.2777   2.2180   6.8260   2.2579   20.502   5.3522   23.795   4.9121 -3.293016 7.264639 
1 1 1   21   36   24 o   15.770   4.2438   2.9632   1.3065   4.4052   2.9614   1.8248   2.3378   17.922   6.4529   13.617   5.5136 4.304097 8.487617 
1 1 1   21   36   25 o   16.638   4.4160   3.7722   1.4119   3.9322   2.7034   3.5973   2.9553   16.931   6.1585   16.345   6.3307 0.5859604 8.832073 
1 1 1   21   37    0 o   28.457   4.7152   9.0961   1.7582   9.3450   2.7617   8.6600   4.8384   29.860   4.6244   27.053   8.2188 2.806889 9.430466 
1 1 1   21   37    1 o   45.933   3.5037   22.987   2.0782   25.888   3.5297   18.834   5.0534   50.178   3.5172   41.689   6.0609 8.488686 7.007497 
1 1 1   21   37    2 f   19.289   4.3835   3.7391   1.5085   6.0457   2.7924   1.0291   3.2809   23.214   5.9795   15.365   6.4113 7.848954 8.766924 
1 1 1   21   37    3 f   46.418   3.5126   22.816   2.0980   22.911   3.3853   22.662   5.5173   47.154   3.5896   45.681   6.0389 1.473274 7.025259 
1 1 1   21   37    4 o   33.910   4.2564   12.470   1.9118   11.394   3.2256   14.036   4.6940   32.802   4.9168   35.017   6.9494 -2.215076 8.512872 
1 1 1   21   37    5 o   41.567   1.9717   15.358   0.7639   22.628   3.4652   13.302   0.9800   46.748   3.7063   36.387   1.3466 10.36124 3.943340 
1 1 1   21   37    6 o   56.885   1.2509   32.211   0.9905   37.018   2.2856   28.536   1.7480   60.547   1.8874   53.223   1.6421 7.324623 2.501791 
1 1 1   21   37    7 o   52.156   1.2947   27.026   0.9322   30.993   2.2149   24.143   1.6097   55.362   2.0004   48.950   1.6443 6.411652 2.589441 
1 1 1   21   37    8 o   12.068   3.0309   1.2020   0.7010   0.1597   1.5667   2.0459   1.2687   10.265   4.3637   13.870   4.2076 -3.604894 6.061835 
1 1 1   21   37    9 o   18.582   3.3205   3.6941   0.8506   4.9336   2.0828   2.8385   1.4377   21.048   5.0126   16.117   4.3563 4.930954 6.641070 
1 1 1   21   37   10 o   12.183   3.6447   0.0859   1.1320   1.4746   2.2794  -1.2841   2.2487   13.995   5.5257   10.372   4.7541 3.623139 7.289384 
1 1 1   21   37   11 o   18.332   3.3464   3.7762   0.8633   3.0966   2.1473   4.2332   1.4438   16.844   5.5245   19.820   3.7782 -2.975145 6.692854 
1 1 1   21   37   12 o   33.529   2.3029   11.626   1.0607   11.932   2.4760   11.397   1.8555   33.751   3.6681   33.307   2.7854 0.4439316 4.605772 
1 1 1   21   37   13 o   14.302   3.3722   1.3071   1.0386  -2.0736   2.3593   3.9659   1.8555   9.8711   4.6369   18.733   4.8977 -8.861513 6.744496 
1 1 1   21   37   14 o   20.645   3.5412   4.8917   1.0637   6.9120   2.1842   2.9737   2.0736   24.935   4.5484   16.354   5.4288 8.581215 7.082355 
1 1 1   21   37   15 o   40.068   1.9648   16.580   1.1117   17.348   2.3194   15.873   2.1350   40.932   2.8332   39.205   2.7229 1.727043 3.929543 
1 1 1   21   37   16 o   18.732   3.7961   4.0322   1.0671   5.6218   2.4023   2.7617   1.9200   21.774   5.5092   15.689   5.2239 6.085016 7.592104 
1 1 1   21   37   17 o   14.185   4.0290   1.6127   1.2090   2.1719   2.7924   1.1858   2.1320   15.409   6.1059   12.962   5.2582 2.446717 8.057963 
1 1 1   21   37   18 o   12.465   3.5055   1.1873   0.9320   0.6144   1.7695   1.8248   1.9692   11.234   4.6993   13.696   5.2030 -2.461787 7.011004 
1 1 1   21   37   19 o   16.227   3.8951   3.0916   1.0660   2.9215   2.3593   3.2317   1.9446   15.950   5.7580   16.504   5.2471 -0.5535069 7.790181 
1 1 1   21   37   20 o   19.168   4.2196   4.6625   1.2631   4.6141   2.7648   4.7032   2.3255   18.923   6.2686   19.412   5.6500 -0.4891739 8.439110 
1 1 1   21   37   21 f   16.095   4.2878   2.7296   1.4667   4.2609   2.3470   0.1782   3.9107   18.235   5.7611   13.954   6.3521 4.281245 8.575508 
1 1 1   21   37   22 f   13.758   3.9075   1.8034   1.1173   1.8278   2.8815   1.7879   1.8248   14.363   6.0019   13.152   5.0050 1.211154 7.814924 
1 1 1   21   37   23 o   10.939   3.6443  -1.2426   1.3299  -0.5745   2.0398  -2.4945   3.8216   10.014   4.5662   11.865   5.6810 -1.850727 7.288612 
1 1 1   21   37   24 o   12.451   3.7022   0.6147   1.2231  -1.5882   2.6112   2.5559   2.3009   10.262   4.8372   14.640   5.6060 -4.378362 7.404429 
1 1 1   21   38    0 o   22.811   5.3835   5.9112   2.0593   6.7430   3.9229   4.9920   4.3346   24.059   7.4191   21.564   7.8027 2.494637 10.76690 
1 1 1   21   38    1 o   14.038   4.5166  -1.4417   1.9390  -1.3302   3.5144  -1.5790   4.3254   13.368   6.0682   14.709   6.6915 -1.340567 9.033228 
1 1 1   21   38    2 o   10.758   3.6544  -3.9217   1.5829  -3.9905   3.4898  -3.8646   2.8969   11.406   5.4536   10.109   4.8660 1.296538 7.308853 
1 1 1   21   38    3 o   37.215   4.7443   15.915   2.3699   17.378   4.3284   14.143   5.2378   40.109   5.3959   34.320   7.8049 5.788872 9.488510 
1 1 1   21   38    4 o   53.314   3.2769   30.043   2.4473   28.966   4.4943   31.331   5.3729   52.489   4.2812   54.138   4.9622 -1.648960 6.553811 
1 1 1   21   38    5 o   25.320   5.5742   7.7039   2.1966   7.8182   3.9076   7.5571   5.0166   25.647   7.2791   24.994   8.4439 0.6530533 11.14836 
1 1 1   21   38    6 o   33.132   1.3845   10.674   0.6195   13.772   1.6005   8.7183   1.0107   36.862   2.1710   29.402   1.7187 7.459427 2.768939 
1 1 1   21   38    7 o   11.577   3.0693   1.0401   0.6512   1.8033   1.6589   0.5468   1.0721   13.647   4.8380   9.5067   3.7782 4.140399 6.138500 
1 1 1   21   38    8 o   14.022   3.9589   1.2097   1.1895   2.0306   1.9139  -0.1382   3.1427   14.455   5.1892   13.589   5.9802 0.8663034 7.917789 
1 1 1   21   38    9 o   33.323   1.9081   11.289   0.8910   12.469   1.9814   10.325   1.6189   34.851   2.8428   31.795   2.5459 3.056015 3.816160 
1 1 1   21   38   10 o   36.483   1.9850   14.001   0.9820   11.200   2.1473   16.361   1.8094   32.868   3.2666   40.099   2.2562 -7.231045 3.970028 
1 1 1   21   38   11 o   28.636   2.3788   8.7085   0.9325   6.8291   1.9599   10.414   1.7787   25.453   3.8502   31.820   2.7949 -6.367582 4.757657 
1 1 1   21   38   12 o   26.069   2.9998   7.3622   1.0655   7.3605   2.3347   7.3636   1.9599   25.710   4.7165   26.428   3.7081 -0.7175903 5.999615 
1 1 1   21   38   13 o   14.554   3.4759   2.1395   0.9091   0.8817   2.0890   3.1089   1.6097   12.502   5.1597   16.606   4.6588 -4.104102 6.951792 
1 1 1   21   38   14 o   33.277   2.3329   11.424   1.0807   13.947   2.5037   9.5078   1.9016   36.387   3.4404   30.166   3.1518 6.220505 4.665824 
1 1 1   21   38   15 f   19.830   3.5195   4.1676   1.0640   8.4787   2.6481   1.2718   1.7787   27.189   5.0587   12.472   4.8948 14.71681 7.039097 
1 1 1   21   38   16 o   14.458   3.7139   2.1114   0.9852   2.8293   2.1289   1.4930   1.8340   15.935   5.4969   12.981   4.9956 2.953957 7.427782 
1 1 1   21   38   17 o   22.898   3.6043   6.0461   1.1873   9.0870   2.6327   3.5482   2.1627   28.523   4.6150   17.274   5.5378 11.24972 7.208692 
1 1 1   21   38   18 o   15.577   4.4147   2.0678   1.5682   3.4836   2.6419   0.0000   3.8584   17.050   6.0993   14.104   6.3841 2.946360 8.829381 
1 1 1   21   38   19 o   15.747   3.8872   2.7445   1.1327   4.3039   2.2886   1.2165   2.2426   18.592   5.6534   12.902   5.3367 5.690016 7.774438 
1 1 1   21   38   20 o   10.526   3.6463  -3.7820   1.6381  -3.4068   2.6388  -4.3960   4.3192   9.2598   4.4999   11.792   5.7386 -2.531811 7.292517 
1 1 1   21   38   21 o   17.202   3.8933   3.6939   1.0756   3.3792   2.1934   3.9967   2.1105   16.525   5.5834   17.879   5.4273 -1.354500 7.786571 
1 1 1   21   38   22 o   12.547   3.8535   0.5523   1.3222  -0.8940   2.9092   1.7572   2.4238   11.470   5.3166   13.624   5.5794 -2.153996 7.706905 
1 1 1   21   38   23 o   18.602   3.6693   4.0643   1.0486   7.7752   2.6419   1.6220   1.7388   24.645   5.5008   12.559   4.8577 12.08603 7.338693 
1 1 1   21   39    0 o   34.395   4.0342   12.536   1.8963   10.279   3.1703   15.895   4.7186   30.938   5.1236   37.853   6.2328 -6.914198 8.068420 
1 1 1   21   39    1 o   15.298   4.5500   1.0213   1.5684   0.2519   2.5590   2.2395   4.0520   12.887   5.5304   17.708   7.2267 -4.821520 9.099992 
1 1 1   21   39    2 o   20.535   4.4440   4.6533   1.4685   6.7092   3.0751   2.7740   2.8109   24.128   6.3035   16.943   6.2661 7.185463 8.888094 
1 1 1   21   39    3 o   14.601   4.4419   0.2038   1.6659   1.4930   2.7279  -1.8186   4.2793   14.849   5.9791   14.354   6.5707 0.4952497 8.883899 
1 1 1   21   39    4 o   61.527   2.9257   40.103   2.4533   37.402   5.6371   42.185   4.3438   59.194   4.7616   63.861   3.4010 -4.667007 5.851470 
1 1 1   21   39    5 o   29.887   5.4100   10.525   2.2043   8.3343   3.6403   13.889   5.5880   26.538   6.8221   33.237   8.3982 -6.698803 10.81997 
1 1 1   21   39    6 o   15.115   4.5903   0.6326   1.7543   1.5452   3.7908  -0.1536   3.2655   16.433   6.8764   13.798   6.0825 2.634914 9.180537 
1 1 1   21   39    7 o   25.372   1.8837   6.3202   0.6496   8.6200   1.6558   4.8353   1.0691   28.970   2.8578   21.773   2.4550 7.197443 3.767466 
1 1 1   21   39    8 o   51.617   1.4891   27.115   1.0739   26.275   2.3316   27.832   1.9907   50.801   2.2949   52.432   1.8983 -1.631531 2.978273 
1 1 1   21   39    9 f   13.295   4.1130   0.1367   1.4283   0.1198   2.4791   0.1597   3.3700   12.403   5.3848   14.188   6.2186 -1.784929 8.225989 
1 1 1   21   39   10 o   13.748   4.0629   0.7351   1.3480   1.8063   2.2548  -0.8571   3.3515   14.358   5.5363   13.137   5.9480 1.220443 8.125898 
1 1 1   21   39   11 o   10.894   3.6357  -2.3141   1.4136  -2.1043   2.4115  -2.6112   3.4161   9.9440   4.6760   11.845   5.5686 -1.900831 7.271473 
1 1 1   21   39   12 o   36.917   1.9141   13.961   0.9918   15.670   2.1903   12.546   1.8125   38.921   2.8138   34.913   2.5957 4.008724 3.828221 
1 1 1   21   39   13 o   15.174   3.5320   2.5075   0.8614   3.1396   2.0029   2.0306   1.5114   16.578   5.3308   13.770   4.6348 2.807727 7.063931 
1 1 1   21   39   14 o   36.835   2.1777   14.254   1.1130   13.449   2.4453   14.927   2.0429   35.686   3.4261   37.985   2.6891 -2.298550 4.355404 
1 1 1   21   39   15 o   23.158   3.5784   6.0572   1.1209   8.1193   2.6634   4.5588   1.9354   26.465   5.2177   19.851   4.8984 6.614325 7.156727 
1 1 1   21   39   16 o   21.045   3.5950   5.2267   1.0573   5.5603   2.2241   4.9244   2.0152   21.630   5.1982   20.461   4.9673 1.168135 7.189969 
1 1 1   21   39   17 o   14.118   3.7428   2.0677   1.0118   2.1688   1.9108   1.9538   2.1504   14.206   5.1766   14.029   5.4072 0.1775589 7.485662 
1 1 1   21   39   18 o   21.425   4.1235   5.7153   1.2797   7.3636   2.8785   4.3960   2.3040   24.083   5.9929   18.767   5.6655 5.315628 8.247023 
1 1 1   21   39   19 o   23.648   3.3886   6.5968   1.1136   5.0074   2.1043   8.3835   2.3654   20.137   5.1928   27.158   4.3549 -7.020912 6.777225 
1 1 1   21   39   20 o   16.380   4.2919   3.2633   1.3104   3.3085   3.0228   3.2287   2.3132   16.532   6.4028   16.229   5.7171 0.3033905 8.583766 
1 1 1   21   39   21 o   18.862   3.8272   4.2588   1.0403   7.0164   2.7310   2.5620   1.6804   23.102   5.8913   14.621   4.8870 8.481255 7.654449 
1 1 1   21   39   22 o   14.549   3.9855   2.2265   1.2393   0.7004   2.5160   3.7079   2.4422   12.306   5.3835   16.792   5.8784 -4.486537 7.971026 
1 1 1   21   40    0 o   17.995   4.7723   2.0493   1.9165   5.9013   3.6342  -2.2487   4.0550   22.401   7.1783   13.590   6.2906 8.810987 9.544639 
1 1 1   21   40    1 f   24.681   5.2134   7.2589   2.1430   10.319   3.9629   3.6557   4.6664   29.575   6.8321   19.787   7.8766 9.787914 10.42680 
1 1 1   21   40    2 o   22.410   5.2767   5.7990   2.0677   7.6954   3.7325   3.4437   4.6356   25.327   7.0904   19.492   7.8167 5.835564 10.55340 
1 1 1   21   40    3 o   30.700   5.2008   11.472   2.2251   12.328   4.1195   10.466   4.8384   32.519   6.5640   28.880   8.0688 3.639082 10.40150 
1 1 1   21   40    4 o   24.406   4.7424   6.8577   1.8074   11.151   3.9659   3.2625   3.3208   30.787   6.6306   18.026   6.7820 12.76061 9.484729 
1 1 1   21   40    5 o   17.823   5.1885   2.1383   2.1054   0.2826   3.7878   4.4605   4.7401   15.076   6.6005   20.570   8.0073 -5.493934 10.37706 
1 1 1   21   40    6 o   22.668   4.8659   6.0746   1.7470   8.2207   3.6526   4.1073   3.3485   26.094   6.8945   19.241   6.8683 6.853136 9.731753 
1 1 1   21   40    7 o   14.188   4.3440   0.9748   0.7818   0.4884   0.9308   3.5267   4.8845   8.8820   3.5234   19.495   7.9415 -10.61258 8.687997 
1 1 1   21   40    8 o   14.980   2.9902   2.4243   0.6441   2.8877   1.5421   2.0920   1.1059   16.108   4.5732   13.852   3.8535 2.255341 5.980304 
1 1 1   21   40    9 o   18.344   3.0303   3.7441   0.7630   3.6895   1.7172   3.7878   1.3732   18.071   4.7056   18.617   3.8193 -0.5459976 6.060553 
1 1 1   21   40   10 o   14.212   3.3970   2.0710   0.7846   1.5606   2.2518   2.3439   1.2042   13.855   5.4852   14.569   4.0089 -0.7143173 6.794043 
1 1 1   21   40   11 o   17.947   3.2731   3.4094   0.7971   5.4282   2.1443   2.2149   1.2687   21.725   5.0302   14.168   4.1892 7.556520 6.546171 
1 1 1   21   40   12 o   12.955   3.5033   1.3618   0.8930   0.3041   2.5221   1.9415   1.3824   12.486   5.4262   13.424   4.4326 -0.9386473 7.006503 
1 1 1   21   40   13 o   36.430   2.3440   13.813   1.1845   15.357   2.7464   12.641   2.0828   38.034   3.6105   34.826   2.9903 3.207439 4.687998 
1 1 1   21   40   14 o   12.498   3.5504   1.1195   0.9668   0.5898   2.1873   1.5391   1.7326   12.125   5.1551   12.871   4.8832 -0.7464437 7.100711 
1 1 1   21   40   15 o   13.409   3.6356   1.3972   1.0566  -0.3011   2.4177   2.7156   1.8770   11.427   5.1180   15.390   5.1650 -3.962893 7.271298 
1 1 1   21   40   16 o   13.954   3.9698   1.6406   1.1674   2.7955   2.8047   0.8172   1.9999   15.966   6.1708   11.942   4.9958 4.023416 7.939595 
1 1 1   21   40   17 o   13.702   3.8507   1.7672   1.1151   1.8831   2.2149   1.6497   2.2456   13.871   5.4564   13.533   5.4349 0.3379841 7.701370 
1 1 1   21   40   18 o   13.296   4.2809  -0.0350   1.7250   0.6298   2.8508  -1.0537   4.3684   12.947   5.6968   13.646   6.3915 -0.6985512 8.561842 
1 1 1   21   40   19 o   22.741   4.0257   6.5526   1.2883   6.5771   2.7617   6.5311   2.4146   22.485   6.0198   22.997   5.3465 -0.5114918 8.051302 
1 1 1   21   40   20 o   28.077   3.2237   9.0701   1.2329   11.812   2.8570   6.9888   2.1688   31.940   4.4724   24.215   4.6439 7.724339 6.447353 
1 1 1   21   40   21 o   13.118   4.0482   1.0533   1.3692   1.6220   3.2625   0.6420   2.3593   14.241   6.1799   11.996   5.2308 2.245500 8.096482 
1 1 1   21   41    0 o   31.772   5.4623   12.416   2.3841   11.815   4.1564   13.225   5.5910   31.563   6.7795   31.982   8.5666 -0.4190903 10.92467 
1 1 1   21   41    1 o   23.478   4.6806   6.2447   1.7153   10.500   3.9137   2.9245   3.0536   29.724   6.7377   17.232   6.4988 12.49207 9.361163 
1 1 1   21   41    2 o   26.638   4.4301   8.6073   1.9830   13.990   3.4775   1.4653   4.6141   35.974   4.8334   17.302   7.4258 18.67152 8.860242 
1 1 1   21   41    3 o   12.850   4.3145  -2.6022   1.7489  -3.6864   2.6911  -0.5898   4.9951   9.6000   4.6373   16.101   7.2771 -6.500727 8.629036 
1 1 1   21   41    4 o   15.821   4.8509   0.9032   1.7169  -0.3041   2.5743   3.3208   5.1548   12.124   5.3653   19.518   8.0834 -7.394081 9.701892 
1 1 1   21   41    5 o   28.472   5.3272   9.6563   2.1506   5.7416   3.5512   15.667   5.4528   21.775   7.1045   35.169   7.9399 -13.39355 10.65436 
1 1 1   21   41    6 o   19.251   5.4349   3.7328   2.2079   3.0167   4.0335   4.5988   4.8783   18.055   7.2703   20.447   8.0805 -2.391869 10.86975 
1 1 1   21   41    7 o   14.823   4.4362   0.9464   1.6437   2.2026   3.2287  -0.3564   3.3485   16.143   6.5028   13.502   6.0360 2.640185 8.872351 
1 1 1   21   41    8 o   31.884   1.7274   10.654   0.7187   9.3665   1.7756   11.529   1.2073   30.046   2.9549   33.723   1.7900 -3.677361 3.454754 
1 1 1   21   41    9 o   10.512   3.1161   0.4544   0.7301   0.1935   1.9937   0.6052   1.1520   11.255   4.8567   9.7688   3.9053 1.485779 6.232127 
1 1 1   21   41   10 o   11.282   3.4668   0.0573   1.0198   0.6789   1.6927  -0.8847   2.5651   11.252   4.6443   11.313   5.1485 -0.6163883E-01 6.933665 
1 1 1   21   41   11 o   11.225   3.2558   0.6808   0.8284   0.2243   1.8954   1.0353   1.4715   11.022   4.7456   11.428   4.4587 -0.4057598 6.511649 
1 1 1   21   41   12 o   15.103   3.8606   2.3482   1.0449   3.2901   2.4177   1.6312   1.8401   16.952   5.8569   13.254   5.0313 3.698251 7.721183 
1 1 1   21   41   13 o   11.524   3.4971   0.3872   0.9840  -0.3686   2.6542   0.8325   1.5636   11.896   5.3445   11.153   4.5118 0.7435465 6.994280 
1 1 1   21   41   14 o   20.294   4.0205   5.0781   1.1953   4.9091   2.6911   5.2132   2.1504   19.708   6.1585   20.880   5.1701 -1.172167 8.040925 
1 1 1   21   41   15 o   13.440   3.7632   1.3486   1.1374   2.6757   2.1381  -0.1597   2.4299   15.335   5.4869   11.544   5.1517 3.790638 7.526346 
1 1 1   21   41   16 o   18.296   4.1305   4.2074   1.1836   4.7555   2.7525   3.7939   2.0767   19.066   6.2547   17.526   5.3966 1.540255 8.261045 
1 1 1   21   41   17 o   11.110   3.4509  -0.7983   1.1777  -3.6526   2.5989   1.5667   2.1535   9.0372   4.4081   13.184   5.3107 -4.146279 6.901808 
1 1 1   21   41   18 o   18.413   4.9021   4.5049   1.6759   4.3346   2.6481   4.7985   4.5650   18.199   6.1349   18.627   7.6475 -0.4284878 9.804107 
1 1 1   21   41   19 o   13.985   4.0490   1.8354   1.2547   3.0259   2.8785   0.9155   2.2241   15.793   6.2178   12.176   5.1883 3.616554 8.098101 
1 1 1   21   41   20 o   10.743   3.4064  -0.3759   1.0658  -1.6681   1.8985   1.2780   2.4299   8.5819   4.0779   12.904   5.4575 -4.321976 6.812772 
1 1 1   21   42    0 o   15.152   4.6867   0.5590   1.7471  -0.3410   2.7894   2.0675   4.6756   12.521   5.5575   17.783   7.5481 -5.261456 9.373315 
1 1 1   21   42    1 o   19.041   5.2238   3.6896   2.0246   5.0227   4.2486   2.4760   3.8676   20.766   7.6990   17.315   7.0623 3.450817 10.44750 
1 1 1   21   42    2 o   15.234   4.8060  -0.8744   2.2174   1.8371   3.8984  -4.4513   5.1425   16.602   6.9617   13.866   6.6275 2.736590 9.611940 
1 1 1   21   42    3 o   23.746   5.1205   6.9686   1.8918   9.0993   4.1103   5.1517   3.5051   26.802   7.4203   20.689   7.0582 6.112825 10.24104 
1 1 1   21   42    4 o   34.211   5.3336   14.491   2.4737   11.225   4.3100   18.890   5.8061   29.889   7.2696   38.532   7.8065 -8.642519 10.66719 
1 1 1   21   42    5 f   18.724   5.1836   3.7197   1.9843   3.7448   4.3530   3.6987   3.6465   18.986   7.5910   18.462   7.0608 0.5240211 10.36719 
1 1 1   21   42    6 o   19.858   5.2574   4.4779   1.8557   4.2854   2.8140   4.8507   5.4497   19.036   6.3241   20.680   8.4004 -1.643337 10.51478 
1 1 1   21   42    7 o   15.820   4.6835   1.2256   1.8349   2.9983   2.9368  -1.7265   4.8906   16.853   6.3682   14.787   6.8692 2.065639 9.366976 
1 1 1   21   42    8 o   27.817   4.4388   9.1877   1.6591   7.3083   2.8109   11.895   4.0489   24.728   5.7813   30.906   6.7372 -6.178007 8.877677 
1 1 1   21   42    9 o   15.572   4.2643   1.9055   1.3734   3.1457   2.0091  -0.7741   4.3407   16.570   5.3400   14.574   6.6498 1.996017 8.528520 
1 1 1   21   42   10 o   14.158   3.6534   1.8884   0.8734   3.2440   2.4484   1.1366   1.3578   16.895   5.8885   11.422   4.3260 5.472735 7.306710 
1 1 1   21   42   11 o   10.857   3.7642  -4.6319   1.7542  -4.6295   2.8785  -4.6356   4.4913   9.3355   4.5718   12.379   5.9814 -3.043074 7.528471 
1 1 1   21   42   12 o   21.088   3.4019   5.1715   0.9815   5.3791   2.1995   5.0043   1.7725   21.228   5.2120   20.948   4.3735 0.2802334 6.803894 
1 1 1   21   42   13 o   33.207   2.1691   11.460   0.9829   12.967   2.3992   10.414   1.6650   34.793   3.4479   31.621   2.6327 3.171333 4.338119 
1 1 1   21   42   14 o   12.402   3.7295   0.7928   1.1296   1.2257   2.5129   0.4393   2.0521   13.339   5.5911   11.465   4.9373 1.873531 7.459052 
1 1 1   21   42   15 o   14.893   4.4134   1.7952   1.6107   2.8631   2.7341   0.2642   3.9199   15.725   6.0895   14.061   6.3898 1.663852 8.826747 
1 1 1   21   42   16 o   10.430   3.5579  -2.5377   1.3933  -1.4592   2.0982  -4.6694   4.1472   9.3951   4.4057   11.465   5.5878 -2.069624 7.115786 
1 1 1   21   42   17 o   15.197   4.0417   2.6497   1.1953   2.0398   2.7832   3.1089   2.0951   14.492   5.9642   15.902   5.4562 -1.409384 8.083467 
1 1 1   21   42   18 f   14.297   3.9653   1.9661   1.1794   4.0059   2.7679   0.4516   2.0552   17.334   6.2388   11.261   4.8960 6.073261 7.930537 
1 1 1   21   42   19 o   11.141   3.6314  -0.8903   1.2766   1.1336   3.0136  -2.3777   2.2149   13.448   5.8874   8.8340   4.2528 4.613565 7.262796 
1 1 1   21   43    0 o   27.629   5.6987   10.309   2.4734   12.328   4.3868   7.6984   5.6709   31.423   7.1406   23.836   8.8833 7.587149 11.39743 
1 1 1   21   43    1 o   16.549   5.1585   0.9614   2.3203   0.7772   4.1994   1.1889   5.1855   15.797   6.9328   17.300   7.6406 -1.502704 10.31708 
1 1 1   21   43    2 o   43.946   4.4143   23.088   2.4943   26.146   4.4452   19.178   5.6832   48.982   4.5375   38.910   7.5733 10.07267 8.828589 
1 1 1   21   43    3 o   25.050   5.2604   7.9477   2.1517   12.331   4.5803   4.0643   4.0581   31.005   7.4649   19.094   7.4138 11.91159 10.52088 
1 1 1   21   43    4 o   22.805   5.0689   6.5920   1.8177   7.0687   2.8907   5.7846   4.8968   24.241   5.9895   21.369   8.1794 2.872627 10.13784 
1 1 1   21   43    5 o   17.584   5.2554   2.4727   2.2419   3.1181   3.8891   1.5944   5.2931   17.681   7.1310   17.487   7.7217 0.1944370 10.51075 
1 1 1   21   43    6 o   24.294   5.6751   7.5674   2.4194   3.0474   4.3315   13.286   5.4804   17.918   7.4147   30.670   8.5936 -12.75132 11.35018 
1 1 1   21   43    7 o   21.505   5.3222   5.1058   2.4034   9.6522   4.3407  -0.5345   5.3852   26.920   7.6821   16.091   7.3681 10.82861 10.64437 
1 1 1   21   43    8 o   16.546   5.1409   0.8671   2.3975   2.9460   4.4636  -1.5452   5.1794   17.915   7.4769   15.178   7.0577 2.737028 10.28181 
1 1 1   21   43    9 o   26.134   3.9154   7.5731   1.0111   7.0441   1.3486   9.1576   4.0397   26.090   2.5845   26.177   7.3920 -0.8634758E-01 7.830823 
1 1 1   21   43   10 o   12.560   4.1652  -0.7165   1.4103  -1.1489   2.0060   0.3072   4.7493   9.5771   4.4298   15.542   7.0549 -5.965047 8.330373 
1 1 1   21   43   11 f   14.611   3.6120   2.3510   0.9117   2.0890   2.2364   2.5313   1.5391   14.368   5.5195   14.854   4.6605 -0.4865828 7.223922 
1 1 1   21   43   12 o   23.762   3.4263   6.5052   1.0778   7.4404   2.6143   5.8491   1.8340   24.794   5.4211   22.730   4.1916 2.064289 6.852603 
1 1 1   21   43   13 o   13.639   3.8269   1.7092   1.0743   1.3271   2.7955   1.9476   1.7449   13.784   5.8429   13.494   4.9439 0.2895555 7.653863 
1 1 1   21   43   14 o   13.962   4.1688   1.2814   1.4014   2.2057   2.1135  -0.5376   4.1595   14.201   5.3917   13.723   6.3595 0.4782515 8.337540 
1 1 1   21   43   15 o   12.767   3.6075   1.2819   0.9969   0.2273   2.6604   1.9139   1.5944   12.276   5.4407   13.257   4.7386 -0.9809380 7.214956 
1 1 1   21   43   16 o   15.094   3.9276   2.5373   1.1216   4.2240   2.5344   1.1981   2.0122   17.892   6.0018   12.297   5.0678 5.594523 7.855149 
1 1 1   21   43   17 o   12.884   3.8777  -0.2804   1.4694   3.1089   2.6573  -4.4728   3.2870   15.835   6.0358   9.9316   4.8697 5.903781 7.755353 
1 1 1   21   43   18 o   14.319   4.3327   1.0262   1.7220   3.1826   2.7095  -2.7341   4.7247   15.829   6.0769   12.809   6.1773 3.019952 8.665308 
1 1 1   21   44    0 o   18.969   5.3279   3.1878   2.3803   6.4205   4.2486  -0.9308   5.4129   22.082   7.7510   15.856   7.3121 6.225859 10.65579 
1 1 1   21   44    1 o   18.707   5.5145   3.4426   2.4098   3.5973   4.3162   3.2471   5.4559   18.499   7.4910   18.914   8.0948 -0.4156799 11.02904 
1 1 1   21   44    2 o   52.133   3.7553   30.935   2.6969   31.688   4.8568   29.995   6.0641   53.707   4.5216   50.560   5.9970 3.147511 7.510580 
1 1 1   21   44    3 o   22.000   5.7811   6.3716   2.4344   7.6370   4.7770   5.0565   4.9643   23.568   8.2240   20.432   8.1271 3.135447 11.56216 
1 1 1   21   44    4 o   33.615   5.5451   14.775   2.5453   13.293   4.4882   16.718   5.8798   32.390   7.1214   34.840   8.5016 -2.450222 11.09012 
1 1 1   21   44    5 o   24.653   5.9355   8.1830   2.4957   4.8691   4.3807   12.571   5.7999   20.029   7.7180   29.277   9.0196 -9.248011 11.87105 
1 1 1   21   44    6 o   16.907   5.0002   2.2920   2.0042   4.0059   4.3284   0.8141   3.7325   18.862   7.5578   14.951   6.5488 3.911439 10.00037 
1 1 1   21   44    7 o   17.840   5.3360   2.8865   2.0420   1.1059   3.1089   6.2945   5.9505   14.273   6.1094   21.407   8.7503 -7.134315 10.67206 
1 1 1   21   44    8 o   16.105   4.9447   1.1591   2.2148   3.3700   3.8676  -1.8033   5.1825   17.535   7.0951   14.675   6.8892 2.860675 9.889421 
1 1 1   21   44    9 o   12.574   4.3190  -4.4197   2.2991  -4.3407   3.9260  -4.5312   5.5480   11.438   5.5380   13.711   6.6291 -2.273185 8.637959 
1 1 1   21   44   10 o   14.535   4.5520   0.7654   1.6107  -0.7434   2.4607   3.6250   4.6633   11.018   5.0218   18.051   7.5938 -7.033097 9.104048 
1 1 1   21   44   11 o   27.747   2.5161   8.1036   0.9552   10.085   2.3624   6.7584   1.6036   30.307   3.8973   25.187   3.1834 5.120716 5.032211 
1 1 1   21   44   12 o   25.140   2.8544   6.8715   0.9871   8.7245   2.4054   5.5818   1.6742   27.736   4.3362   22.544   3.7133 5.192762 5.708864 
1 1 1   21   44   13 o   15.903   3.9135   3.0205   1.0582   3.5082   2.4791   2.6573   1.8463   16.782   5.9178   15.024   5.1226 1.757667 7.826993 
1 1 1   21   44   14 o   15.156   3.8714   2.6330   1.1004   1.7357   2.4515   3.3638   1.9968   13.785   5.6225   16.528   5.3234 -2.743293 7.742793 
1 1 1   21   44   15 o   18.432   3.6704   4.3166   1.0849   5.9505   2.0337   2.4484   2.3255   22.239   4.7157   14.624   5.6259 7.614720 7.340842 
1 1 1   21   44   16 o   9.0488   3.1119  -2.7092   1.1683  -2.5928   2.8662  -2.7894   1.9722   10.148   4.8736   7.9500   3.8709 2.197595 6.223826 
1 1 1   21   44   17 o   13.447   3.9136   1.7330   1.1987   1.4039   2.6941   1.9968   2.1596   13.297   5.6894   13.597   5.3754 -0.2996855 7.827102 
1 1 1   21   45    0 o   23.709   4.8937   6.9987   1.7306   4.9643   3.0259   9.7167   4.0427   20.066   6.5580   27.352   7.2655 -7.286385 9.787477 
1 1 1   21   45    1 o   24.161   5.1436   7.7405   2.0602   9.6584   3.3731   4.7309   5.2931   28.192   6.1525   20.130   8.2446 8.062515 10.28718 
1 1 1   21   45    2 o   14.917   4.6787   0.3640   1.9585   1.8217   4.2731  -0.8694   3.6157   16.532   7.1218   13.303   6.0697 3.228404 9.357445 
1 1 1   21   45    3 f   33.283   5.9237   15.554   2.7588   15.154   4.9398   16.060   6.2484   33.912   7.4838   32.655   9.1844 1.257671 11.84743 
1 1 1   21   45    4 o   17.489   5.1560   2.9797   2.1015   3.8492   4.5803   2.2426   3.8830   18.584   7.6501   16.394   6.9146 2.189503 10.31193 
1 1 1   21   45    5 o   22.350   5.5115   6.5925   1.9193   5.0166   2.8846   9.7259   5.7354   19.873   6.3981   24.827   8.9762 -4.954468 11.02307 
1 1 1   21   45    6 o   17.396   5.3631   2.4187   2.4979   0.8387   4.8353   4.1073   5.1671   15.928   7.1814   18.864   7.9672 -2.935972 10.72610 
1 1 1   21   45    7 o   21.280   5.4990   6.3881   2.1509   5.8522   4.0796   6.9857   4.5496   20.611   7.5587   21.948   7.9888 -1.337227 10.99798 
1 1 1   21   45    8 o   18.261   5.5871   3.5505   2.6026   3.1857   4.5681   4.0335   6.0488   17.546   7.4547   18.976   8.3241 -1.429775 11.17423 
1 1 1   21   45    9 o   20.777   5.1774   5.6735   2.1716   7.7783   3.2625   1.4838   6.4942   24.209   6.5708   17.345   8.0029 6.863678 10.35474 
1 1 1   21   45   10 o   27.380   4.7879   10.086   1.3507   9.9471   1.7357   10.574   6.0887   30.682   2.8285   24.079   9.1486 6.602919 9.575861 
1 1 1   21   45   11 o   16.575   5.0111   2.4508   1.3558   0.7004   1.7510   8.4541   6.0058   11.130   4.6664   22.021   8.8696 -10.89022 10.02223 
1 1 1   21   45   12 o   19.451   3.3542   4.4927   0.8445   4.0919   2.5252   4.6940   1.2687   17.886   5.9908   21.016   3.0186 -3.129803 6.708347 
1 1 1   21   45   13 o   11.933   3.9277  -0.2645   1.2077  -1.0967   1.7172   1.7080   4.0704   8.6549   4.0397   15.211   6.7371 -6.556046 7.855425 
1 1 1   21   45   14 f   19.629   3.8207   4.6438   1.1590   8.4603   2.8109   1.9661   1.9722   25.753   5.6132   13.506   5.1848 12.24681 7.641331 
1 1 1   21   45   15 o   13.532   4.4764  -0.9277   2.1409   1.5882   4.4974  -3.2133   4.0858   15.261   6.9008   11.803   5.7037 3.457205 8.952834 
1 1 1   21   45   16 o   19.347   3.5378   4.8474   1.0780   2.4238   2.2241   7.1270   2.0920   14.286   5.5006   24.408   4.4505 -10.12146 7.075599 
1 1 1   21   46    0 o   14.249   4.6323  -0.9194   2.1739  -2.5252   4.3008   0.7219   4.3960   13.074   6.1772   15.424   6.9048 -2.349148 9.264643 
1 1 1   21   46    1 o   17.882   5.4530   2.9836   2.4339   1.4807   4.2332   5.0166   5.7262   15.870   6.9626   19.894   8.3941 -4.024590 10.90596 
1 1 1   21   46    2 o   20.951   5.6350   5.3873   2.6460   9.8427   4.9582   0.2888   5.6740   25.550   8.3947   16.353   7.5193 9.197069 11.26991 
1 1 1   21   46    3 o   14.219   4.5535  -0.1283   1.9535   0.9400   3.2133  -1.7848   4.9828   14.085   6.1229   14.354   6.7416 -0.2692461 9.107095 
1 1 1   21   46    4 o   23.023   4.8042   6.5484   2.2974   11.969   3.7693  -1.9108   5.8829   30.776   6.3406   15.270   7.2193 15.50612 9.608409 
1 1 1   21   46    5 o   15.960   4.9380   1.5908   2.1354   3.0935   4.4022   0.1751   4.1472   17.363   7.3447   14.557   6.6023 2.806141 9.875991 
1 1 1   21   46    6 o   13.946   4.6578  -3.3756   2.5678   0.6758   4.4022  -9.0470   6.1624   15.164   6.8437   12.728   6.3203 2.435344 9.315684 
1 1 1   21   46    7 o   13.222   4.4855  -4.4917   2.5491  -0.2826   4.7094  -9.4587   5.5572   14.677   6.7881   11.768   5.8651 2.908674 8.970925 
1 1 1   21   46    8 o   15.431   4.7540   1.1230   2.0763   3.3454   3.2594  -2.7771   5.7201   16.621   6.5934   14.241   6.8506 2.380374 9.508075 
1 1 1   21   46    9 o   13.571   4.4632  -1.2909   2.1290   0.9892   4.1503  -3.6925   4.3715   14.911   6.6914   12.230   5.9083 2.680781 8.926476 
1 1 1   21   46   10 o   15.439   4.8966  -0.4162   2.4704   4.0612   4.4298  -6.0611   5.5849   18.000   7.4764   12.878   6.3252 5.121404 9.793130 
1 1 1   21   46   11 o   19.556   4.3636   4.6931   1.3040   5.4129   1.6220   1.7418   6.6509   22.172   3.6577   16.940   7.9238 5.232088 8.727256 
1 1 1   21   46   12 o   16.803   5.0353   3.3154   1.6613   2.2303   2.2979   6.1471   5.9965   14.238   5.5684   19.367   8.3911 -5.129442 10.07063 
1 1 1   21   46   13 o   17.280   4.7079   3.5297   1.5501   4.0980   2.0337   1.7080   6.5188   17.960   5.3018   16.601   7.7813 1.359011 9.415818 
1 1 1   21   46   14 o   16.806   3.7203   3.4158   0.9357   5.2132   2.4484   2.3040   1.5145   19.709   5.8170   13.902   4.6395 5.806626 7.440648 
1 1 1   21   47    0 o   19.187   5.5447   4.7194   2.4086   5.4098   4.4114   3.8891   5.3053   19.857   7.7257   18.518   7.9555 1.339573 11.08949 
1 1 1   21   47    1 o   12.350   4.2392  -6.6175   2.4705  -1.3517   4.3868 -13.4062   5.6555   13.749   6.4326   10.951   5.5231 2.797613 8.478410 
1 1 1   21   47    2 o   17.161   5.1450   2.9882   2.0520   3.0812   3.1672   2.8170   5.8276   16.493   6.5131   17.828   7.9664 -1.335110 10.29001 
1 1 1   21   47    3 o   12.460   4.2154  -3.3238   2.1378  -5.6064   4.6633  -1.3916   3.9475   11.901   5.8260   13.019   6.0940 -1.118324 8.430851 
1 1 1   21   47    4 o   18.077   5.0881   1.9451   2.5038   8.2237   4.3899  -6.3898   5.8276   23.130   7.8989   13.025   6.4159 10.10494 10.17630 
1 1 1   21   47    5 o   14.365   4.8249  -1.5806   2.6053  -2.8938   4.7954  -0.0184   5.7047   13.155   6.3144   15.576   7.2971 -2.421531 9.649818 
1 1 1   21   47    6 o   14.787   4.4334   1.7564   1.6282   2.5098   2.8539   0.7557   3.7908   15.277   6.1304   14.298   6.4061 0.9794044 8.866750 
1 1 1   21   47    7 o   14.776   4.9487  -1.4899   2.5615  -4.2025   4.3162   2.4699   6.3007   11.947   5.7896   17.606   8.0274 -5.659560 9.897415 
1 1 1   21   47    8 o   18.327   5.5374   4.2463   2.4945   2.8293   4.4421   6.0611   5.6893   16.725   7.2338   19.930   8.3860 -3.204668 11.07486 
1 1 1   21   47    9 o   17.523   5.0914   1.1649   2.6072   8.5371   4.6940  -8.0456   5.8644   22.708   8.1293   12.339   6.1322 10.36867 10.18284 
1 1 1   21   47   10 o   19.638   7.2694   5.7907   3.7847   5.7907   3.7847  ?   ?    19.638   7.2694  ?   ?       ?      ? 
1 1 1   21   47   11 o   12.560   6.0955  -3.7448   4.8138  -3.7448   4.8138  ?   ?    12.560   6.0955  ?   ?       ?      ? 
1 1 1   21   47   12 o   12.353   4.2388  -3.3678   2.2724  -2.5068   4.9521  -4.0980   4.1994   13.191   6.3524   11.514   5.6139 1.676764 8.477587 
1 1 1   21   47   13 f   13.549   4.3935   0.6489   1.8015   0.3011   2.9553   1.1919   4.6141   12.364   5.5922   14.735   6.7777 -2.371612 8.786948 
1 1 1   21   48    0 o   14.148   4.8002  -2.5919   2.7536  -1.6497   4.7923  -3.8646   6.4727   13.790   6.5179   14.506   7.0488 -0.7156715 9.600384 
1 1 1   21   48    1 o   17.318   4.9186   3.3671   1.7561   1.0875   2.8662   6.9734   4.5343   13.469   5.8179   21.167   7.9324 -7.697637 9.837214 
1 1 1   21   48    2 o   17.792   5.5246   3.0818   2.7991   5.7293   5.2378   0.0430   6.0119   19.659   8.1453   15.925   7.4659 3.734262 11.04925 
1 1 1   21   48    3 o   15.100   7.0680  -0.4977   5.3115  -0.4977   5.3115  ?   ?    15.100   7.0680  ?   ?       ?      ? 
1 1 1   21   48    4 o   13.681   6.4358  -1.5944   4.5773  -1.5944   4.5773  ?   ?    13.681   6.4358  ?   ?       ?      ? 
1 1 1   21   48    5 o   15.521   6.5066   2.3624   3.4038   2.3624   3.4038  ?   ?    15.521   6.5066  ?   ?       ?      ? 
1 1 1   21   48    6 o   23.284   5.9761   9.2759   2.7306   12.411   5.2378   5.8614   5.7047   27.160   8.6091   19.409   8.2909 7.751152 11.95219 
1 1 1   21   48    7 o   17.973   5.3551   4.4701   2.3278   5.1057   4.6756   3.8400   4.6356   18.591   7.6989   17.355   7.4456 1.235413 10.71024 
1 1 1   21   48    8 o   16.158   4.9011   2.7191   1.9448   3.1457   2.9676   1.9077   5.6433   15.993   6.3080   16.323   7.5028 -0.3297501 9.802217 
1 1 1   21   48    9 o   20.981   5.9653   7.1014   2.5944   2.7556   4.2363   13.968   6.6939   16.119   7.0191   25.844   9.6474 -9.724876 11.93065 
1 1 1   21   48   10 o   21.602   7.7340   7.6861   4.2486   7.6861   4.2486  ?   ?    21.602   7.7340  ?   ?       ?      ? 
1 1 1   21   48   11 o   17.991   7.6678   5.1579   4.8599   5.1579   4.8599  ?   ?    17.991   7.6678  ?   ?       ?      ? 
1 1 1   21   49    0 o   31.949   8.5706   16.269   5.5910   16.269   5.5910  ?   ?    31.949   8.5706  ?   ?       ?      ? 
1 1 1   21   49    1 o   15.324   6.9731   1.0783   4.7032   1.0783   4.7032  ?   ?    15.324   6.9731  ?   ?       ?      ? 
1 1 1   21   49    2 o   14.156   6.6313  -0.5898   4.7063  -0.5898   4.7063  ?   ?    14.156   6.6313  ?   ?       ?      ? 
1 1 1   21   49    3 o   19.463   7.9983   6.0027   4.9981   6.0027   4.9981  ?   ?    19.463   7.9983  ?   ?       ?      ? 
1 1 1   21   49    4 o   20.251   6.7806   5.9013   3.2348   5.9013   3.2348  ?   ?    20.251   6.7806  ?   ?       ?      ? 
1 1 1   21   49    5 o   10.765   5.3639  -7.9288   4.6356  -7.9288   4.6356  ?   ?    10.765   5.3639  ?   ?       ?      ? 
1 1 1   21   49    6 o   17.893   7.6827   4.4605   4.9428   4.4605   4.9428  ?   ?    17.893   7.6827  ?   ?       ?      ? 
1 1 1   21   49    7 o   11.639   5.4612  -1.3271   3.2410  -1.3271   3.2410  ?   ?    11.639   5.4612  ?   ?       ?      ? 
1 1 1   21   49    8 o   14.002   6.5293   0.0123   4.4728   0.0123   4.4728  ?   ?    14.002   6.5293  ?   ?       ?      ? 
1 1 1   21   49    9 o   21.010   8.0163   8.0179   4.6909   8.0179   4.6909  ?   ?    21.010   8.0163  ?   ?       ?      ? 
1 1 1   21   50    0 o   10.334   5.0574  -4.4483   3.5082  -4.4483   3.5082  ?   ?    10.334   5.0574  ?   ?       ?      ? 
1 1 1   21   50    1 o   16.712   7.3202   3.1764   4.6633   3.1764   4.6633  ?   ?    16.712   7.3202  ?   ?       ?      ? 
1 1 1   21   50    2 f   15.820   7.0973   2.1135   4.6664   2.1135   4.6664  ?   ?    15.820   7.0973  ?   ?       ?      ? 
1 1 1   21   50    3 o   18.388   7.0420   4.9367   3.6311   4.9367   3.6311  ?   ?    18.388   7.0420  ?   ?       ?      ? 
1 1 1   21   50    4 o   18.024   7.8403   4.8138   5.2746   4.8138   5.2746  ?   ?    18.024   7.8403  ?   ?       ?      ? 
1 1 1   21   50    5 o   16.595   7.3569   3.3300   4.8691   3.3300   4.8691  ?   ?    16.595   7.3569  ?   ?       ?      ? 
1 1 1   21   50    6 o   13.703   6.1569   1.0568   3.5236   1.0568   3.5236  ?   ?    13.703   6.1569  ?   ?       ?      ? 
1 1 1   21   51    0 o   12.787   4.3451  -1.3903   2.0444  -0.4915   5.4159  -1.9354   3.2840   14.403   6.8645   11.171   5.3292 3.231943 8.690297 
1 1 1   21   51    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0    3 o  196.133   2.7971  385.161   10.967  385.161   10.967  385.161   10.967  196.133   2.7971  196.133   2.7971 0.000000 0.000000 
1 1 1   22    0    4 o  224.707   3.2416  505.706   14.561  505.706   14.561  505.706   14.561  224.707   3.2416  224.707   3.2416 0.000000 0.000000 
1 1 1   22    0    5 o  136.488   2.4427  186.569   6.6632  186.569   6.6632  186.569   6.6632  136.488   2.4427  136.488   2.4427 0.000000 0.000000 
1 1 1   22    0    6 f   10.194   5.8339   1.3640   1.8493   1.3640   1.8493   1.3640   1.8493   10.194   5.8339   10.194   5.8339 0.000000 0.000000 
1 1 1   22    0    7 o  112.607   2.1651  127.003   4.8722  127.003   4.8722  127.003   4.8722  112.607   2.1651  112.607   2.1651 0.000000 0.000000 
1 1 1   22    0    8 o  168.816   2.6054  285.392   8.7921  285.392   8.7921  285.392   8.7921  168.816   2.6054  168.816   2.6054 0.000000 0.000000 
1 1 1   22    0    9 o  125.751   2.6459  158.469   6.6478  158.469   6.6478  158.469   6.6478  125.751   2.6459  125.751   2.6459 0.000000 0.000000 
1 1 1   22    0   10 o   84.209   2.2050   71.101   3.7079   71.101   3.7079   71.101   3.7079   84.209   2.2050   84.209   2.2050 0.000000 0.000000 
1 1 1   22    0   11 o  129.139   2.2293  167.037   5.7539  167.037   5.7539  167.037   5.7539  129.139   2.2293  129.139   2.2293 0.000000 0.000000 
1 1 1   22    0   12 o  102.669   2.3441  105.671   4.8077  105.671   4.8077  105.671   4.8077  102.669   2.3441  102.669   2.3441 0.000000 0.000000 
1 1 1   22    0   13 o   83.419   2.1076   69.787   3.5113   69.787   3.5113   69.787   3.5113   83.419   2.1076   83.419   2.1076 0.000000 0.000000 
1 1 1   22    0   14 o   44.876   2.2505   20.315   2.0091   20.315   2.0091   20.315   2.0091   44.876   2.2505   44.876   2.2505 0.000000 0.000000 
1 1 1   22    0   15 o   94.845   2.1369   90.209   4.0489   90.209   4.0489   90.209   4.0489   94.845   2.1369   94.845   2.1369 0.000000 0.000000 
1 1 1   22    0   16 o  145.630   2.3059  212.631   6.7123  212.631   6.7123  212.631   6.7123  145.630   2.3059  145.630   2.3059 0.000000 0.000000 
1 1 1   22    0   17 o   93.594   1.7903   87.801   3.3485   87.801   3.3485   87.801   3.3485   93.594   1.7903   93.594   1.7903 0.000000 0.000000 
1 1 1   22    0   18 o   12.648   5.4840   2.3101   1.4223   2.3101   1.4223   2.3101   1.4223   12.648   5.4840   12.648   5.4840 0.000000 0.000000 
1 1 1   22    0   19 o   21.719   4.6298   5.3483   1.7664   5.3483   1.7664   5.3483   1.7664   21.719   4.6298   21.719   4.6298 0.000000 0.000000 
1 1 1   22    0   20 o   33.611   3.1690   11.658   2.0951   11.658   2.0951   11.658   2.0951   33.611   3.1690   33.611   3.1690 0.000000 0.000000 
1 1 1   22    0   21 o   95.580   2.0801   91.724   3.9721   91.724   3.9721   91.724   3.9721   95.580   2.0801   95.580   2.0801 0.000000 0.000000 
1 1 1   22    0   22 o   36.401   2.7572   13.548   1.9845   13.548   1.9845   13.548   1.9845   36.401   2.7572   36.401   2.7572 0.000000 0.000000 
1 1 1   22    0   23 o   11.319   6.1509   1.9016   1.9354   1.9016   1.9354   1.9016   1.9354   11.319   6.1509   11.319   6.1509 0.000000 0.000000 
1 1 1   22    0   24 o   89.024   2.1457   79.746   3.8154   79.746   3.8154   79.746   3.8154   89.024   2.1457   89.024   2.1457 0.000000 0.000000 
1 1 1   22    0   25 o   20.709   5.7758   5.2992   2.0675   5.2992   2.0675   5.2992   2.0675   20.709   5.7758   20.709   5.7758 0.000000 0.000000 
1 1 1   22    0   26 o   39.313   3.0606   15.931   2.3777   15.931   2.3777   15.931   2.3777   39.313   3.0606   39.313   3.0606 0.000000 0.000000 
1 1 1   22    0   27 o   33.395   2.3650   11.412   1.5636   11.412   1.5636   11.412   1.5636   33.395   2.3650   33.395   2.3650 0.000000 0.000000 
1 1 1   22    0   28 o   19.982   5.4676   4.9428   1.8862   4.9428   1.8862   4.9428   1.8862   19.982   5.4676   19.982   5.4676 0.000000 0.000000 
1 1 1   22    0   29 o   40.111   2.6388   16.521   2.0982   16.521   2.0982   16.521   2.0982   40.111   2.6388   40.111   2.6388 0.000000 0.000000 
1 1 1   22    0   30 o   10.767   5.6925   1.8401   1.6220   1.8401   1.6220   1.8401   1.6220   10.767   5.6925   10.767   5.6925 0.000000 0.000000 
1 1 1   22    0   31 o   10.391   5.9177   1.6466   1.8924   1.6466   1.8924   1.6466   1.8924   10.391   5.9177   10.391   5.9177 0.000000 0.000000 
1 1 1   22    0   32 o   8.3263   5.2818   0.5683   1.8555   0.5683   1.8555   0.5683   1.8555   8.3263   5.2818   8.3263   5.2818 0.000000 0.000000 
1 1 1   22    0   33 o   26.759   3.4437   7.7967   1.7940   7.7967   1.7940   7.7967   1.7940   26.759   3.4437   26.759   3.4437 0.000000 0.000000 
1 1 1   22    0   34 o   19.330   7.0826   5.5757   2.5190   5.5757   2.5190   5.5757   2.5190   19.330   7.0826   19.330   7.0826 0.000000 0.000000 
1 1 1   22    0   35 o   9.3344   5.7760   1.1397   2.0797   1.1397   2.0797   1.1397   2.0797   9.3344   5.7760   9.3344   5.7760 0.000000 0.000000 
1 1 1   22    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    1    3 o  355.668   3.0934  1268.28   15.547  1240.02   30.216  1298.22   32.026  351.609   4.2968  359.727   4.4514 -8.117859 6.186886 
1 1 1   22    1    4 o  151.480   1.7866  229.873   3.8236  221.070   7.7138  238.525   7.5817  148.597   2.5955  154.362   2.4558 -5.764420 3.573209 
1 1 1   22    1    5 o  152.833   1.6990  233.676   3.6692  227.626   7.1209  240.107   7.5694  150.796   2.3611  154.870   2.4438 -4.073563 3.398076 
1 1 1   22    1    6 o  185.660   1.9309  345.197   5.0696  341.219   10.150  349.166   10.128  184.590   2.7493  186.730   2.7120 -2.140839 3.861840 
1 1 1   22    1    7 o   49.064   1.5281   24.154   1.0505   23.320   2.2518   24.883   1.9692   48.265   2.3327   49.864   1.9745 -1.599384 3.056200 
1 1 1   22    1    8 o   15.963   3.2002   2.3415   0.9037   4.3622   1.6128  -0.2335   2.0552   20.495   4.0793   11.431   4.9320 9.063974 6.400394 
1 1 1   22    1    9 o  149.911   1.7518  224.945   3.7064  222.244   7.1240  227.875   7.7261  148.981   2.3909  150.842   2.5610 -1.860992 3.503580 
1 1 1   22    1   10 o  144.782   1.8060  208.074   3.6625  185.816   6.6232  235.607   8.1930  136.210   2.4313  153.353   2.6713 -17.14319 3.612031 
1 1 1   22    1   11 o   88.533   1.5597   78.253   1.9457   73.688   3.6557   83.448   4.1595   85.785   2.1307   91.281   2.2784 -5.495796 3.119458 
1 1 1   22    1   12 o  106.716   1.6782  113.170   2.5042  125.061   5.6310  103.646   4.5097  111.710   2.5203  101.722   2.2167 9.988403 3.356452 
1 1 1   22    1   13 o   81.597   1.3222   66.801   1.5069   68.045   2.7802   65.329   3.2901   82.439   1.6862   80.754   2.0371 1.684471 2.644441 
1 1 1   22    1   14 o   63.614   1.2855   40.140   1.1464   47.290   2.5498   34.299   2.0828   68.709   1.8555   58.519   1.7796 10.18997 2.570952 
1 1 1   22    1   15 o   89.025   1.4272   78.991   1.7861   87.017   3.8984   72.204   3.2963   93.167   2.0921   84.882   1.9417 8.285095 2.854312 
1 1 1   22    1   16 o   49.887   1.4631   24.914   1.0293   27.928   2.1565   22.161   1.9692   52.770   2.0433   47.004   2.0947 5.765720 2.926230 
1 1 1   22    1   17 o   16.381   3.1048   2.7947   0.7672   3.8922   1.5206   1.6773   1.5483   19.247   4.0751   13.515   4.6853 5.731920 6.209526 
1 1 1   22    1   18 o   25.877   2.6087   7.2789   0.8402   8.9579   1.4776   5.0657   1.9476   29.849   2.4751   21.905   4.5928 7.944654 5.217305 
1 1 1   22    1   19 o   13.200   3.3940   1.4711   0.8081   1.5145   1.8555   1.4377   1.4316   13.702   5.0863   12.697   4.4950 1.004847 6.787913 
1 1 1   22    1   20 o   77.133   1.5050   59.564   1.6072   57.836   2.8477   61.802   3.6895   75.899   1.8760   78.368   2.3539 -2.469444 3.010061 
1 1 1   22    1   21 o   59.280   1.5003   34.958   1.2270   38.283   2.8907   32.505   2.1320   61.668   2.3438   56.892   1.8737 4.776150 3.000700 
1 1 1   22    1   22 o   38.520   1.9051   14.895   1.0311   13.468   1.8954   16.598   2.2610   36.523   2.5948   40.516   2.7902 -3.993015 3.810289 
1 1 1   22    1   23 o   66.087   1.5144   44.005   1.4154   44.246   2.8416   43.767   2.8201   66.267   2.1441   65.908   2.1394 0.3587799 3.028880 
1 1 1   22    1   24 o   48.289   1.5546   23.496   1.0526   22.979   1.9446   24.106   2.2948   47.743   2.0365   48.835   2.3495 -1.092354 3.109259 
1 1 1   22    1   25 o   33.341   2.2555   11.356   1.0596   9.9410   2.0214   12.915   2.2272   31.150   3.2446   35.533   3.1340 -4.383121 4.511012 
1 1 1   22    1   26 o   14.313   3.5212   0.9254   1.0843  -2.0890   2.0705   4.2394   2.2764   9.1602   4.3148   19.466   5.5657 -10.30536 7.042372 
1 1 1   22    1   27 f   14.170   3.8144   1.5231   1.0721   2.3286   1.6957   0.1382   2.9153   14.891   4.9093   13.450   5.8393 1.441703 7.628802 
1 1 1   22    1   28 o   15.784   3.2472   2.6901   0.7542   3.3300   1.7633   2.2118   1.3179   17.273   4.8857   14.294   4.2788 2.978772 6.494490 
1 1 1   22    1   29 o   42.609   1.8030   18.827   1.0694   21.968   2.0982   15.563   2.1811   46.388   2.2615   38.829   2.8086 7.558746 3.605949 
1 1 1   22    1   30 o   11.289   2.8962  -0.8046   0.8155  -4.1349   1.4930   3.2041   1.7971   5.8511   2.9338   16.726   4.9945 -10.87525 5.792381 
1 1 1   22    1   31 o   37.850   1.9807   15.251   1.0137   17.873   1.8647   12.128   2.2211   41.763   2.2325   33.936   3.2724 7.827118 3.961357 
1 1 1   22    1   32 o   14.823   3.5202   2.2869   0.9395   3.9813   1.9876   0.7680   1.7818   18.202   5.1995   11.444   4.7467 6.758698 7.040315 
1 1 1   22    1   33 o   15.998   3.6508   3.1046   0.9407   3.2102   1.7572   2.9829   2.0244   16.288   4.9539   15.708   5.3641 0.5799847 7.301691 
1 1 1   22    1   34 o   36.750   2.2464   14.185   1.1416   11.459   1.9630   17.974   2.7279   32.773   2.9949   40.728   3.3490 -7.955242 4.492740 
1 1 1   22    1   35 o   13.212   3.9223   0.7656   1.3343   3.4406   2.8447  -1.5974   2.5129   16.323   6.2382   10.100   4.7565 6.222398 7.844670 
1 1 1   22    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    2    3 o   86.669   1.3662   75.197   1.6731   76.926   3.2993   73.418   3.3946   87.682   1.8814   85.656   1.9815 2.025436 2.732411 
1 1 1   22    2    4 o  150.937   1.7379  223.909   3.6406  190.187   6.3406  269.377   8.5494  137.845   2.2999  164.030   2.6060 -26.18512 3.475777 
1 1 1   22    2    5 o   67.747   1.3588   45.930   1.3018   45.312   2.6051   46.547   2.6020   67.291   1.9357   68.203   1.9075 -0.9114914 2.717625 
1 1 1   22    2    6 o   92.478   1.4348   85.583   1.8732   85.752   3.8799   85.426   3.6219   92.564   2.0958   92.393   1.9600 0.1711121 2.869536 
1 1 1   22    2    7 o   77.117   1.3369   59.630   1.4510   67.805   2.9583   51.760   2.8477   82.318   1.7969   71.917   1.9799 10.40096 2.673719 
1 1 1   22    2    8 o  125.867   1.5864  158.480   2.8064  160.288   6.0211  156.902   5.2562  126.530   2.3793  125.203   2.0991 1.326973 3.172891 
1 1 1   22    2    9 o  168.935   1.7770  285.794   4.2452  287.908   8.5586  283.714   8.4234  169.553   2.5239  168.316   2.5023 1.237152 3.554038 
1 1 1   22    2   10 f   49.449   1.5871   25.149   1.0686   18.337   2.2118   31.516   2.0675   42.784   2.5849   56.114   1.8422 -13.32978 3.174158 
1 1 1   22    2   11 o  153.568   1.7703  236.264   3.8446  235.518   7.6861  237.011   7.6923  153.325   2.5065  153.811   2.5006 -0.4858704 3.540515 
1 1 1   22    2   12 o  181.747   2.8626  332.047   7.3550  341.938   15.025  322.563   14.408  184.391   4.0743  179.103   4.0222 5.287292 5.725167 
1 1 1   22    2   13 o   56.055   1.4281   31.442   1.1296   30.585   2.1596   32.382   2.3685   55.258   1.9541   56.851   2.0831 -1.593830 2.856187 
1 1 1   22    2   14 o   36.070   1.5477   13.041   0.7893   12.936   1.5544   13.148   1.6036   35.925   2.1635   36.216   2.2139 -0.2911263 3.095481 
1 1 1   22    2   15 o   35.698   1.5513   12.783   0.7826   12.116   1.5544   13.458   1.5759   34.758   2.2361   36.637   2.1507 -1.878971 3.102530 
1 1 1   22    2   16 o  134.095   1.6303  178.851   3.0452  196.970   6.9519  164.727   5.4190  140.045   2.4820  128.146   2.1144 11.89914 3.260542 
1 1 1   22    2   17 o  106.403   1.4799  113.512   2.2255  108.706   4.3315  118.591   4.5773  104.090   2.0807  108.716   2.1052 -4.625748 2.959870 
1 1 1   22    2   18 o   72.144   1.3677   52.027   1.3863   49.370   2.5651   55.152   3.0167   70.160   1.8280   74.128   2.0348 -3.968254 2.735338 
1 1 1   22    2   19 o   57.468   1.5234   33.299   1.2297   31.144   2.5682   35.279   2.3593   55.658   2.3071   59.278   1.9900 -3.619987 3.046774 
1 1 1   22    2   20 o   93.995   1.4400   88.764   1.9129   88.553   3.7417   88.983   3.9137   93.891   1.9926   94.100   2.0796 -0.2088394 2.880095 
1 1 1   22    2   21 o   68.416   1.4676   47.072   1.4162   42.108   2.7679   52.273   2.9000   64.710   2.1387   72.122   2.0105 -7.412262 2.935290 
1 1 1   22    2   22 o   84.606   1.5378   71.874   1.8151   70.075   3.2901   74.087   4.0489   83.479   1.9706   85.733   2.3613 -2.253288 3.075592 
1 1 1   22    2   23 o   27.694   2.4180   7.9893   0.9161   6.2331   1.9323   9.5723   1.7418   24.653   3.9189   30.735   2.8336 -6.081387 4.836061 
1 1 1   22    2   24 o   53.315   1.6470   28.791   1.2252   29.442   2.2579   28.020   2.6788   54.030   2.0895   52.600   2.5464 1.429497 3.293948 
1 1 1   22    2   25 o   34.101   2.3922   11.901   1.1420   14.669   2.4515   9.4863   2.1381   37.839   3.2393   30.363   3.5209 7.475515 4.784327 
1 1 1   22    2   26 o   56.207   1.6286   32.137   1.2901   29.623   2.6112   34.591   2.5498   53.988   2.4183   58.426   2.1820 -4.438572 3.257229 
1 1 1   22    2   27 o   49.860   1.5850   25.238   1.1172   24.161   2.1995   26.349   2.2702   48.775   2.2548   50.944   2.2281 -2.169121 3.169953 
1 1 1   22    2   28 o   65.185   1.4259   42.677   1.2883   39.595   2.2641   46.747   2.9891   62.569   1.8092   67.801   2.2043 -5.231613 2.851705 
1 1 1   22    2   29 o   26.450   2.4228   7.3714   0.8983   8.2637   1.7695   6.4512   1.8248   28.183   3.1393   24.718   3.6912 3.464754 4.845645 
1 1 1   22    2   30 o   42.299   1.9836   18.569   1.1841   18.149   2.4361   18.967   2.3040   41.772   2.9159   42.826   2.6900 -1.053249 3.967193 
1 1 1   22    2   31 o   8.9912   3.0391  -1.9014   0.8165  -2.9645   1.2073   0.3195   2.5221   5.5111   2.7449   12.471   5.4231 -6.960104 6.078220 
1 1 1   22    2   32 o   14.742   3.4229   2.4086   0.8732   3.3331   1.6282   1.3394   1.8831   16.884   4.6683   12.599   5.0073 4.285112 6.845852 
1 1 1   22    2   33 o   16.047   3.5942   3.1228   0.9162   3.3731   1.8432   2.8754   1.8217   16.620   5.0774   15.473   5.0884 1.147480 7.188314 
1 1 1   22    2   34 o   11.484   3.4056   0.8336   0.9079   0.7404   1.5698   0.9615   2.1535   10.775   4.4615   12.194   5.1465 -1.419080 6.811126 
1 1 1   22    2   35 o   36.155   2.3322   14.112   1.1596   13.283   2.0152   15.234   2.7310   35.287   2.8555   37.023   3.6883 -1.735664 4.664474 
1 1 1   22    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    3    2 o  143.207   1.9478  198.695   3.7006  238.602   9.8212  174.566   5.9382  154.344   3.1816  132.071   2.2481 22.27319 3.895699 
1 1 1   22    3    3 o   94.976   1.4434   90.545   1.9289   96.236   3.7417   84.489   3.9813   98.070   1.9077   91.882   2.1665 6.188431 2.886702 
1 1 1   22    3    4 o  161.849   1.9211  262.144   4.3940  255.738   8.5432  268.929   9.0470  159.817   2.6728  163.880   2.7603 -4.063049 3.842260 
1 1 1   22    3    5 o  104.341   1.4377  109.140   2.1158   99.739   4.2240  118.576   4.2394   99.828   2.1156  108.855   1.9473 -9.026573 2.875365 
1 1 1   22    3    6 o  201.890   2.1092  408.294   6.0218  406.256   12.085  410.318   12.002  201.386   3.0005  202.394   2.9651 -1.008133 4.218392 
1 1 1   22    3    7 o   66.568   1.3629   44.141   1.2777   49.017   2.7494   39.908   2.3869   69.985   1.9643   63.151   1.8899 6.834583 2.725816 
1 1 1   22    3    8 o   59.357   1.4220   35.014   1.1858   29.998   2.1873   40.953   2.5897   54.747   1.9976   63.967   2.0243 -9.219288 2.843935 
1 1 1   22    3    9 o   67.483   1.4859   45.595   1.4175   45.112   2.8723   46.065   2.7986   67.130   2.1394   67.837   2.0627 -0.7074127 2.971838 
1 1 1   22    3   10 f   75.397   1.5952   57.034   1.6948   50.872   3.3577   63.314   3.4222   71.273   2.3555   79.521   2.1518 -8.248810 3.190387 
1 1 1   22    3   11 o  133.340   2.0368  173.927   3.5777  159.117   5.7385  198.448   9.5017  126.045   2.2764  140.635   3.3782 -14.58933 4.073541 
1 1 1   22    3   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    3   13 o  139.442   1.7606  195.259   3.4583  188.999   7.2008  201.044   6.6539  137.268   2.6229  141.617   2.3493 -4.349182 3.521172 
1 1 1   22    3   14 o   48.461   1.5661   23.949   1.0473   29.338   2.0613   18.383   2.1289   54.114   1.9046   42.808   2.4865 11.30626 3.132150 
1 1 1   22    3   15 o   90.846   1.3661   82.530   1.7517   89.383   3.6772   76.296   3.3454   94.438   1.9469   87.254   1.9171 7.183945 2.732291 
1 1 1   22    3   16 o   58.112   1.3557   33.916   1.1050   34.674   2.0736   33.052   2.3654   58.820   1.7627   57.405   2.0603 1.415188 2.711432 
1 1 1   22    3   17 o   47.011   1.4489   21.481   0.9360   29.436   2.2794   15.938   1.5882   54.162   2.1043   39.861   1.9922 14.30151 2.897724 
1 1 1   22    3   18 o   33.267   1.8443   10.992   0.8245   11.916   2.0705   10.380   1.3701   34.381   3.0111   32.153   2.1306 2.227856 3.688662 
1 1 1   22    3   19 o   71.156   1.6019   50.696   1.6034   47.604   2.9798   54.298   3.4714   68.832   2.1646   73.480   2.3621 -4.647263 3.203897 
1 1 1   22    3   20 o  100.273   1.4458  100.255   2.0318   91.137   3.6895  111.431   4.5220   95.262   1.9365  105.284   2.1475 -10.02197 2.891673 
1 1 1   22    3   21 f   38.367   1.8473   14.954   0.9914   17.308   1.9692   12.568   1.9968   41.458   2.3749   35.276   2.8302 6.181740 3.694640 
1 1 1   22    3   22 o   97.819   1.4535   96.130   2.0054   99.511   4.2271   93.078   3.8154   99.433   2.1256   96.205   1.9830 3.227203 2.906937 
1 1 1   22    3   23 o   30.243   2.5544   9.3243   1.0752   12.033   2.3255   6.9949   1.9999   34.359   3.3841   26.128   3.8271 8.231211 5.108729 
1 1 1   22    3   24 o   55.206   1.6132   30.841   1.2546   34.572   2.5498   27.227   2.4699   58.524   2.1784   51.889   2.3800 6.634445 3.226396 
1 1 1   22    3   25 o   77.777   1.6614   61.527   1.8019   58.503   3.9137   64.106   3.3393   75.897   2.5783   79.656   2.0960 -3.759544 3.322817 
1 1 1   22    3   26 o   40.102   2.2028   17.213   1.1672   10.571   2.3624   23.700   2.3071   31.906   3.7021   48.299   2.3883 -16.39285 4.405638 
1 1 1   22    3   27 o   15.053   3.4324   2.3736   0.8501   3.0321   1.6835   1.7019   1.7172   16.604   4.7990   13.502   4.9087 3.102189 6.864803 
1 1 1   22    3   28 o   60.117   1.6001   36.820   1.3556   36.071   2.8262   37.509   2.6051   59.475   2.3760   60.758   2.1438 -1.283150 3.200180 
1 1 1   22    3   29 o   15.002   3.1916   2.4190   0.7690   1.3732   1.4991   3.5205   1.5790   12.287   4.5697   17.717   4.4569 -5.430134 6.383253 
1 1 1   22    3   30 o   10.673   3.1790   0.4098   0.8149   0.2396   1.5360   0.6021   1.7357   10.122   4.3122   11.224   4.6721 -1.102256 6.357963 
1 1 1   22    3   31 o   11.497   3.6070  -0.4988   1.2044   0.8909   2.4637  -1.8278   2.3562   13.070   5.5099   9.9240   4.6564 3.145875 7.213984 
1 1 1   22    3   32 o   23.035   3.1296   6.0671   0.9899   5.0534   2.0367   7.0257   1.9261   20.636   4.9839   25.434   3.7865 -4.798697 6.259125 
1 1 1   22    3   33 o   23.243   2.8680   6.1095   0.9192   6.7430   1.8586   5.4897   1.8186   24.743   3.7557   21.744   4.3356 2.999512 5.736069 
1 1 1   22    3   34 o   29.125   2.9049   9.4001   1.1349   6.4666   1.9692   13.391   2.6788   23.565   4.3410   34.686   3.8614 -11.12179 5.809868 
1 1 1   22    3   35 o   18.261   4.9725   3.9461   1.6662   10.239   4.9213   0.7250   2.5190   24.183   8.3561   12.339   5.3925 11.84414 9.945044 
1 1 1   22    4    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    4    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    4    2 o  109.499   1.5167  119.928   2.3460  122.195   4.8507  117.805   4.5435  110.499   2.1949  108.499   2.0938 1.999184 3.033405 
1 1 1   22    4    3 o  261.667   3.7058   0.0000   0.0000  ?   ?   686.306   19.394  ?   ?   261.667   3.7058      ?      ? 
1 1 1   22    4    4 o  109.630   1.4706  119.759   2.2505  125.814   5.0381  114.871   4.0673  112.116   2.2468  107.143   1.8981 4.972580 2.941236 
1 1 1   22    4    5 o  114.436   1.5726  130.609   2.5351  121.786   4.7493  140.710   5.4374  110.309   2.1527  118.563   2.2931 -8.253914 3.145205 
1 1 1   22    4    6 o  186.686   2.7143   0.0000   0.0000  ?   ?   349.010   10.135  ?   ?   186.686   2.7143      ?      ? 
1 1 1   22    4    7 o   66.794   1.4180   43.327   1.2982   30.118   2.2149   62.033   3.1365   54.858   2.0188   78.730   1.9919 -23.87235 2.836077 
1 1 1   22    4    8 o  172.082   1.8867  296.559   4.5827  297.010   9.5109  296.141   8.8443  172.199   2.7616  171.965   2.5715 0.2335052 3.773493 
1 1 1   22    4    9 o  120.411   1.6187  144.331   2.7077  137.708   4.8169  152.832   6.1839  117.290   2.0534  123.532   2.5030 -6.242462 3.237485 
1 1 1   22    4   10 o  141.281   1.6932  198.565   3.3450  215.528   7.4926  184.885   6.0426  146.680   2.5541  135.882   2.2235 10.79800 3.386311 
1 1 1   22    4   11 o  111.618   1.8738  125.183   2.9185  128.542   5.3852  121.209   6.3713  113.280   2.3770  109.956   2.8972 3.323936 3.747501 
1 1 1   22    4   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    4   13 o  113.455   1.5028  128.898   2.4067  126.637   4.6234  131.352   5.0196  112.425   2.0562  114.484   2.1923 -2.059067 3.005662 
1 1 1   22    4   14 o  149.733   1.7508  224.997   3.7048  214.733   7.3912  235.312   7.4281  146.298   2.5261  153.168   2.4248 -6.869644 3.501548 
1 1 1   22    4   15 o   11.780   3.1743   0.9698   0.7215   0.7649   1.7172   1.1182   1.2442   12.000   4.7778   11.561   4.1806 0.4394722 6.348573 
1 1 1   22    4   16 o   41.085   1.7546   17.561   0.9692   22.591   1.8647   12.116   2.0183   47.466   1.9643   34.704   2.9079 12.76152 3.509145 
1 1 1   22    4   17 o  107.420   1.5348  115.451   2.3214  109.123   4.3438  122.714   4.9859  104.285   2.0827  110.556   2.2549 -6.271072 3.069547 
1 1 1   22    4   18 o   62.265   1.4573   39.491   1.2563   30.812   2.5436   47.960   2.4822   55.377   2.2966   69.153   1.7947 -13.77563 2.914688 
1 1 1   22    4   19 o   88.422   1.4264   78.248   1.7719   74.668   3.2809   82.452   3.8523   86.251   1.9020   90.593   2.1261 -4.342682 2.852706 
1 1 1   22    4   20 o   10.563   2.8273  -0.4254   0.6862  -2.3654   1.1643   2.3593   1.6712   5.8608   2.8816   15.265   4.8654 -9.404572 5.654656 
1 1 1   22    4   21 o   56.772   1.5880   32.580   1.2638   38.280   2.5713   27.070   2.4852   61.702   2.0836   51.842   2.3970 9.860497 3.175969 
1 1 1   22    4   22 o   44.534   1.5934   19.746   0.9927   16.269   1.7910   24.069   2.2272   40.191   2.2281   48.876   2.2784 -8.685802 3.186769 
1 1 1   22    4   23 o   93.349   1.5601   87.852   2.0585   92.363   4.1841   83.485   4.0520   95.715   2.1857   90.984   2.2267 4.730331 3.120199 
1 1 1   22    4   24 o   31.556   1.8850   10.171   0.8180   13.744   1.7418   7.0072   1.5421   36.867   2.3623   26.244   2.9380 10.62241 3.769972 
1 1 1   22    4   25 o   59.138   1.6595   35.389   1.3689   35.859   3.0382   35.002   2.4914   59.424   2.5564   58.851   2.1167 0.5730934 3.318955 
1 1 1   22    4   26 o   48.367   1.5496   23.861   1.0495   21.175   2.1688   26.379   2.0337   45.656   2.3752   51.077   1.9908 -5.420910 3.099125 
1 1 1   22    4   27 o   40.964   1.9529   17.167   1.1295   15.707   2.1934   18.718   2.3286   39.156   2.8009   42.772   2.7221 -3.616432 3.905707 
1 1 1   22    4   28 o   60.907   1.7026   37.607   1.4571   33.789   2.6788   42.160   3.1949   57.581   2.3261   64.234   2.4869 -6.652546 3.405210 
1 1 1   22    4   29 o   24.638   3.2916   6.7252   1.1206   7.1117   2.1873   6.3191   2.2979   25.715   4.2529   23.561   5.0249 2.154020 6.583124 
1 1 1   22    4   30 o   39.259   2.3605   16.705   1.2336   13.237   2.7894   19.455   2.2118   35.080   3.9758   43.439   2.5459 -8.359203 4.721077 
1 1 1   22    4   31 o   16.430   3.8227   3.1130   1.0274   3.0843   2.1412   3.1396   1.9753   16.386   5.5166   16.475   5.2935 -0.8936310E-01 7.645486 
1 1 1   22    4   32 o   16.329   3.9229   3.0007   1.0469   4.5896   2.6173   1.9415   1.7449   19.079   6.0897   13.578   4.9469 5.500877 7.845748 
1 1 1   22    4   33 o   22.477   3.5054   6.0487   1.0591   6.5188   2.5068   5.7047   1.8340   22.749   5.5509   22.205   4.2825 0.5443783 7.010849 
1 1 1   22    4   34 o   34.135   2.6969   12.939   1.3005   12.079   2.5221   13.855   2.6849   32.954   3.8267   35.317   3.8012 -2.362785 5.393775 
1 1 1   22    4   35 o   32.268   4.3757   13.428   1.6053   14.666   4.9551   12.835   2.3747   30.385   8.0312   34.152   3.4766 -3.766518 8.751393 
1 1 1   22    5    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    5    1 o  164.154   1.7697  269.621   4.1053  253.858   8.0333  286.095   8.3958  159.248   2.5222  169.060   2.4831 -9.812042 3.539403 
1 1 1   22    5    2 o  263.362   2.5015  694.904   9.3126  687.065   18.248  703.076   19.019  261.854   3.4843  264.871   3.5902 -3.016968 5.003000 
1 1 1   22    5    3 o   89.624   1.3690   80.407   1.7341   84.108   3.4806   76.732   3.4560   91.682   1.8982   87.567   1.9733 4.114456 2.738097 
1 1 1   22    5    4 o  260.642   2.4556  680.631   9.0489  660.320   17.787  701.666   18.420  256.686   3.4647  264.598   3.4807 -7.911560 4.911153 
1 1 1   22    5    5 o  135.755   1.6526  184.495   3.1726  186.357   6.3252  182.621   6.3652  136.444   2.3179  135.067   2.3563 1.376724 3.305271 
1 1 1   22    5    6 o   52.115   1.3343   27.142   0.9817   24.757   1.8924   29.712   2.0398   49.739   1.9023   54.491   1.8717 -4.751358 2.668691 
1 1 1   22    5    7 o  221.898   3.4216   0.0000   0.0000  ?   ?   493.553   15.185  ?   ?   221.898   3.4216      ?      ? 
1 1 1   22    5    8 o  107.603   1.5684  115.800   2.3835  119.553   4.9551  112.321   4.5926  109.278   2.2672  105.927   2.1678 3.351410 3.136832 
1 1 1   22    5    9 o   76.191   1.3552   58.177   1.4448   57.216   3.1365   58.998   2.6788   75.601   2.0744   76.781   1.7444 -1.180016 2.710363 
1 1 1   22    5   10 o  155.939   1.9071  242.881   4.1938  222.115   7.9288  266.198   8.9026  148.890   2.6627  162.988   2.7311 -14.09856 3.814242 
1 1 1   22    5   11 o  128.012   1.6664  164.276   3.0136  156.322   6.0488  172.173   6.0058  124.915   2.4211  131.109   2.2904 -6.192986 3.332830 
1 1 1   22    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    5   13 o  125.738   1.5798  157.695   2.7907  147.010   5.1456  170.358   6.0979  121.121   2.1242  130.355   2.3390 -9.234550 3.159553 
1 1 1   22    5   14 o   45.089   1.7842   20.282   1.1317   17.655   2.1043   23.338   2.4484   41.949   2.5082   48.228   2.5383 -6.279598 3.568492 
1 1 1   22    5   15 o   79.999   1.4371   64.265   1.6212   58.144   3.2195   70.475   3.2655   76.147   2.1140   83.851   1.9472 -7.704109 2.874132 
1 1 1   22    5   16 o   51.041   1.5661   26.166   1.1290   27.716   2.2579   24.616   2.2579   52.559   2.1480   49.522   2.2797 3.036449 3.132227 
1 1 1   22    5   17 o   17.614   2.6057   3.4376   0.7209   0.2181   1.6097   6.0488   1.3056   10.704   4.4803   24.524   2.6618 -13.82015 5.211360 
1 1 1   22    5   18 o   47.347   1.5260   22.773   1.0051   26.327   1.9507   18.994   2.0736   51.225   1.9041   43.470   2.3851 7.755589 3.051919 
1 1 1   22    5   19 o  106.167   1.4875  112.993   2.2268  100.454   4.2516  126.781   4.6756   99.991   2.1260  112.343   2.0809 -12.35225 2.974946 
1 1 1   22    5   20 o   44.468   1.7678   19.725   1.1020   16.632   2.0060   23.495   2.4453   40.641   2.4680   48.295   2.5317 -7.653824 3.535556 
1 1 1   22    5   21 o   64.504   1.3878   41.346   1.2476   46.762   2.8570   37.147   2.2149   68.190   2.0948   60.818   1.8209 7.371941 2.775638 
1 1 1   22    5   22 o   87.073   1.4890   76.115   1.8285   84.775   3.8523   68.290   3.4806   91.777   2.0987   82.369   2.1128 9.408394 2.978011 
1 1 1   22    5   23 o   24.125   2.6686   6.0694   0.8496   9.3143   1.9108   3.4714   1.5299   30.256   3.1576   17.993   4.3030 12.26362 5.337281 
1 1 1   22    5   24 o   66.911   1.4044   45.152   1.3278   47.671   2.6726   42.664   2.6388   68.778   1.9429   65.043   2.0285 3.734924 2.808898 
1 1 1   22    5   25 o   41.581   1.9738   17.534   1.1532   16.411   2.1289   18.862   2.5160   40.172   2.6497   42.990   2.9262 -2.817783 3.947627 
1 1 1   22    5   26 f   29.176   2.1661   8.5887   0.8800   7.0134   1.5514   10.654   2.0337   26.161   2.9650   32.191   3.1587 -6.030081 4.332283 
1 1 1   22    5   27 o   47.947   1.7302   23.430   1.1727   24.094   2.3409   22.764   2.3501   48.642   2.4062   47.252   2.4868 1.390686 3.460308 
1 1 1   22    5   28 o   73.923   1.6810   55.608   1.7534   51.161   3.3362   60.534   3.6956   70.829   2.3551   77.016   2.3992 -6.186958 3.361968 
1 1 1   22    5   29 o   9.3671   3.1463  -2.9570   1.1638  -0.8202   1.8524  -6.5679   3.1304   9.6398   4.3838   9.0944   4.5143 0.5454273 6.292560 
1 1 1   22    5   30 o   20.648   4.0199   5.0882   1.2031   5.1855   2.6511   5.0074   2.2026   20.658   6.0391   20.639   5.3072 0.1866531E-01 8.039743 
1 1 1   22    5   31 o   13.347   3.6992   1.4762   1.0142   2.3869   2.2641   0.7373   1.8371   15.087   5.6149   11.608   4.8175 3.479219 7.398353 
1 1 1   22    5   32 o   40.060   1.9026   16.799   1.0686   16.042   2.2671   17.474   2.0214   39.067   2.9016   41.053   2.4619 -1.986248 3.805267 
1 1 1   22    5   33 o   20.907   2.7927   5.5477   1.0152  -1.0568   2.3931   10.414   1.7633   10.424   4.8279   31.391   2.8087 -20.96723 5.585478 
1 1 1   22    5   34 o   33.590   2.6803   12.502   1.2632   13.117   2.7525   11.981   2.3347   34.129   4.0325   33.051   3.5320 1.078381 5.360570 
1 1 1   22    5   35 o   14.284   4.2257   1.8881   1.4247   3.3853   3.1580   0.6574   2.5958   16.222   6.4727   12.346   5.4343 3.875829 8.451494 
1 1 1   22    6    0 o  163.913   1.9158  268.331   4.4225  256.847   8.3036  281.417   9.4618  160.178   2.5920  167.648   2.8219 -7.469635 3.831660 
1 1 1   22    6    1 f  173.599   2.9711   0.0000   0.0000  ?   ?   301.808   10.316  ?   ?   173.599   2.9711      ?      ? 
1 1 1   22    6    2 o   36.630   1.8119   13.566   0.9229   11.956   1.9630   14.994   1.7418   34.554   2.8405   38.706   2.2501 -4.152004 3.623726 
1 1 1   22    6    3 o  217.497   2.2670  472.880   6.9272  489.446   14.991  458.649   12.878  221.007   3.3916  213.988   3.0090 7.019196 4.533996 
1 1 1   22    6    4 o   77.100   1.3714   59.711   1.4851   55.628   3.0966   63.474   2.8539   74.554   2.0767   79.647   1.7916 -5.092415 2.742733 
1 1 1   22    6    5 o  149.961   1.7474  225.296   3.7008  209.796   7.3451  241.035   7.4588  144.755   2.5371  155.168   2.4035 -10.41307 3.494783 
1 1 1   22    6    6 o  184.785   1.9873  341.969   5.1906  341.290   10.187  342.675   10.583  184.603   2.7591  184.967   2.8608 -0.3639984 3.974514 
1 1 1   22    6    7 o   11.865   3.3674   0.6012   0.8729   0.1413   1.7787   1.0445   1.7142   11.160   4.6920   12.571   4.8314 -1.411011 6.734746 
1 1 1   22    6    8 o   82.637   1.3960   68.579   1.6234   63.157   3.3270   73.746   3.1703   79.432   2.0942   85.842   1.8466 -6.410538 2.792072 
1 1 1   22    6    9 o   86.349   1.3717   74.816   1.6683   70.416   3.4345   78.972   3.2440   83.870   2.0475   88.828   1.8260 -4.958702 2.743469 
1 1 1   22    6   10 o  126.188   1.5843  159.497   2.8255  157.492   5.7416  161.440   5.5634  125.403   2.2892  126.973   2.1908 -1.569778 3.168622 
1 1 1   22    6   11 o  140.673   1.9058  197.984   3.7822  189.419   7.1915  207.486   7.9780  137.479   2.6155  143.866   2.7727 -6.387421 3.811663 
1 1 1   22    6   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    6   13 o   85.960   1.3671   73.826   1.6577   79.430   3.5082   68.807   3.1427   89.041   1.9700   82.879   1.8959 6.162140 2.734141 
1 1 1   22    6   14 o  137.035   1.6904  188.537   3.2715  197.766   6.4973  179.177   6.5894  140.429   2.3134  133.641   2.4654 6.788315 3.380776 
1 1 1   22    6   15 f   47.522   1.4493   22.825   0.9585   20.690   2.0582   24.687   1.7940   45.411   2.2662   49.633   1.8073 -4.222336 2.898647 
1 1 1   22    6   16 o  134.642   1.6659  181.368   3.1611  167.624   5.9412  196.995   6.7553  129.223   2.2988  140.061   2.4116 -10.83788 3.331708 
1 1 1   22    6   17 o   11.148   3.2276   0.4459   0.8117   0.2365   1.6036   0.6605   1.6435   10.715   4.4774   11.580   4.6500 -0.8650932 6.455257 
1 1 1   22    6   18 o   29.688   2.6661   9.9932   0.9368   4.6940   1.9753   14.773   1.7818   21.036   4.7993   38.340   2.3236 -17.30367 5.332183 
1 1 1   22    6   19 o   53.121   1.4835   27.511   1.0841   36.028   2.6450   21.596   1.8371   59.867   2.2090   46.374   1.9807 13.49305 2.966980 
1 1 1   22    6   20 o   55.505   1.4230   30.625   1.1063   26.275   1.9999   36.010   2.4760   51.147   1.9550   59.862   2.0681 -8.714760 2.845907 
1 1 1   22    6   21 o   90.353   1.5192   81.843   1.9338   92.977   4.1134   71.965   3.6495   96.134   2.1394   84.572   2.1576 11.56211 3.038499 
1 1 1   22    6   22 o   30.798   2.2275   9.5989   0.9153   9.7628   2.2856   9.4894   1.5268   30.933   3.6944   30.664   2.4896 0.2690163 4.454958 
1 1 1   22    6   23 o   66.581   1.4276   44.677   1.3432   46.654   2.6849   42.698   2.6880   68.067   1.9723   65.095   2.0647 2.971909 2.855285 
1 1 1   22    6   24 o   32.950   2.1232   11.126   0.9770   11.879   1.8401   10.273   2.0828   34.207   2.6897   31.693   3.2860 2.514158 4.246423 
1 1 1   22    6   25 o   37.821   2.2699   14.858   1.1763   10.233   2.2641   19.860   2.4484   31.492   3.5946   44.150   2.7728 -12.65733 4.539824 
1 1 1   22    6   26 o   63.467   1.4760   40.733   1.3223   39.583   2.5344   41.988   2.7648   62.554   2.0258   64.381   2.1472 -1.827137 2.952003 
1 1 1   22    6   27 o   20.628   3.1333   4.6743   0.8857   4.7432   1.7265   4.6019   1.8186   20.838   4.2895   20.419   4.5684 0.4190235 6.266582 
1 1 1   22    6   28 o   46.868   1.9561   22.370   1.2857   25.943   2.8570   19.446   2.3378   50.203   2.8454   43.532   2.6851 6.670879 3.912296 
1 1 1   22    6   29 o   29.358   2.9926   9.4888   1.1789   7.2499   2.3685   11.707   2.3470   25.370   4.8414   33.346   3.5191 -7.976059 5.985272 
1 1 1   22    6   30 o   29.033   2.9883   9.1611   1.2250   9.7413   2.4545   8.5832   2.4453   30.025   4.0874   28.040   4.3604 1.985167 5.976587 
1 1 1   22    6   31 o   14.754   3.8046   2.0968   1.1122   3.3362   1.9876   0.5222   2.5252   16.860   5.2975   12.649   5.4622 4.210780 7.609159 
1 1 1   22    6   32 o   16.889   3.7188   2.8127   1.2795   5.4405   1.9876  -1.9354   3.5912   21.565   4.7372   12.214   5.7340 9.350932 7.437699 
1 1 1   22    6   33 o   47.459   1.8878   23.852   1.2340   31.362   2.5835   16.985   2.3624   54.930   2.3517   39.989   2.9538 14.94130 3.775616 
1 1 1   22    6   34 o   28.210   2.6110   8.8355   1.0324   9.3634   1.9753   8.2575   2.1627   29.325   3.3679   27.096   3.9908 2.229179 5.222014 
1 1 1   22    6   35 o   16.356   4.5951   3.2167   1.6988   1.2073   4.4298   4.4667   2.7556   14.792   6.7406   17.920   6.2468 -3.128099 9.190132 
1 1 1   22    7    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7    1 o  178.599   2.8037   0.0000   0.0000  ?   ?   319.408   10.015  ?   ?   178.599   2.8037      ?      ? 
1 1 1   22    7    2 o  105.397   1.5866  111.247   2.3628  107.935   4.7831  114.481   4.6694  103.843   2.3031  106.951   2.1830 -3.107880 3.173245 
1 1 1   22    7    3 o  119.582   2.3544   0.0000   0.0000  ?   ?   143.143   5.6310  ?   ?   119.582   2.3544      ?      ? 
1 1 1   22    7    4 f   68.129   1.3287   46.526   1.2763   51.149   2.5713   41.970   2.5344   71.497   1.7982   64.761   1.9567 6.735962 2.657489 
1 1 1   22    7    5 o   58.789   1.2977   34.518   1.0756   33.168   2.0367   36.028   2.2794   57.575   1.7688   60.003   1.8994 -2.428185 2.595459 
1 1 1   22    7    6 o  157.471   1.7534  247.623   3.8910  235.005   7.3267  261.912   8.2975  153.211   2.3911  161.731   2.5652 -8.519638 3.506766 
1 1 1   22    7    7 o   67.603   1.4805   45.893   1.4076   39.930   2.7924   51.954   2.8385   63.157   2.2107   72.049   1.9699 -8.891918 2.961015 
1 1 1   22    7    8 o   81.339   1.3834   66.212   1.5836   56.672   3.0505   76.511   3.2932   75.244   2.0271   87.434   1.8832 -12.18961 2.766865 
1 1 1   22    7    9 o  100.588   1.9561   0.0000   0.0000  ?   ?   101.281   3.9352  ?   ?   100.588   1.9561      ?      ? 
1 1 1   22    7   10 o  162.912   1.8671  266.049   4.2984  252.567   8.5555  279.662   8.6385  158.756   2.6946  167.068   2.5853 -8.312668 3.734227 
1 1 1   22    7   11 o  140.859   1.8760  196.151   3.6802  171.829   6.4973  227.924   8.4879  130.947   2.4809  150.770   2.8149 -19.82225 3.752090 
1 1 1   22    7   12 o   26.324   3.4369   7.4903   1.1318   5.7293   2.8723   8.6354   1.8678   23.324   6.0916   29.323   3.1848 -5.999266 6.873888 
1 1 1   22    7   13 o   76.522   1.4082   58.698   1.5227   57.194   3.0843   60.165   3.0075   75.550   2.0412   77.494   1.9405 -1.944786 2.816377 
1 1 1   22    7   14 f  188.062   2.0089  355.241   5.3429  353.344   10.651  357.151   10.721  187.559   2.8393  188.565   2.8429 -1.006424 4.017869 
1 1 1   22    7   15 f   54.961   1.3945   30.036   1.0759   25.925   1.9692   34.987   2.3716   50.852   1.9362   59.070   2.0074 -8.217663 2.788998 
1 1 1   22    7   16 o   75.945   1.3797   57.717   1.4588   56.672   2.6327   59.016   3.2717   75.196   1.7505   76.694   2.1329 -1.497627 2.759320 
1 1 1   22    7   17 o   61.413   1.3237   37.790   1.1466   33.712   2.2118   42.179   2.3808   57.973   1.9077   64.852   1.8356 -6.879677 2.647338 
1 1 1   22    7   18 o   47.973   1.8013   23.241   1.2134   21.728   2.5375   24.628   2.3255   46.449   2.7314   49.497   2.3491 -3.047962 3.602650 
1 1 1   22    7   19 o   34.414   1.8237   12.319   0.8454   8.2053   1.7111   16.337   1.6712   28.504   3.0015   40.324   2.0722 -11.81971 3.647308 
1 1 1   22    7   20 o   76.273   1.5714   58.586   1.6917   61.821   3.3485   55.284   3.4191   78.421   2.1349   74.126   2.3063 4.294403 3.142764 
1 1 1   22    7   21 o   74.946   1.2460   56.141   1.3147   63.956   2.8232   49.330   2.4607   79.803   1.7688   70.089   1.7554 9.714218 2.492008 
1 1 1   22    7   22 o   58.188   1.4623   33.965   1.1977   39.309   2.5467   29.221   2.2610   62.500   2.0373   53.876   2.0983 8.623959 2.924659 
1 1 1   22    7   23 o   19.605   3.2082   3.9607   0.8648   2.4545   1.4623   6.1409   2.1166   15.245   4.4942   23.966   4.5797 -8.720793 6.416479 
1 1 1   22    7   24 o   20.906   3.5041   4.7625   1.0911   6.7615   2.1197   2.6419   2.2487   25.529   4.1514   16.283   5.6463 9.246683 7.008223 
1 1 1   22    7   25 f   47.312   1.6681   22.686   1.1142   20.718   2.1658   24.773   2.2948   45.188   2.3964   49.435   2.3210 -4.246841 3.336103 
1 1 1   22    7   26 o   26.219   2.5281   7.5972   0.8366   10.620   1.6343   4.4267   1.7142   32.296   2.5302   20.142   4.3776 12.15381 5.056250 
1 1 1   22    7   27 o   45.900   1.8694   21.788   1.1926   17.535   2.4115   25.949   2.3593   41.306   2.9191   50.494   2.3362 -9.187855 3.738837 
1 1 1   22    7   28 o   51.561   1.7098   27.547   1.2189   22.899   2.5651   31.755   2.3224   47.214   2.7165   55.908   2.0770 -8.694588 3.419541 
1 1 1   22    7   29 o   23.441   2.6397   5.9122   0.8478   6.2546   1.6251   5.5388   1.7725   24.433   3.3256   22.448   4.1004 1.985119 5.279484 
1 1 1   22    7   30 o   10.864   3.3182   0.1959   0.8441  -0.2980   1.3302   1.0537   2.3101   8.6500   3.8387   13.079   5.4136 -4.428531 6.636462 
1 1 1   22    7   31 o   43.687   2.0033   19.834   1.2112   19.132   2.1443   20.745   2.7832   43.012   2.4926   44.362   3.1369 -1.350410 4.006685 
1 1 1   22    7   32 o   41.374   2.1559   18.115   1.2579   18.395   2.4299   17.815   2.6081   41.809   2.9060   40.939   3.1854 0.8697739 4.311768 
1 1 1   22    7   33 o   10.008   3.0844   0.1304   0.8193   0.1137   1.6189   0.1475   1.6589   9.9336   4.3323   10.082   4.3915 -0.1489038 6.168798 
1 1 1   22    7   34 o   38.597   2.0741   15.884   1.1304   17.219   2.3501   14.647   2.1780   40.163   2.9257   37.031   2.9409 3.132133 4.148289 
1 1 1   22    7   35 o   18.671   4.4019   4.8231   1.5234   2.3347   3.3300   6.9212   2.8078   14.905   6.3496   22.438   6.0982 -7.533675 8.803709 
1 1 1   22    8    0 o  116.695   2.3416  136.308   5.4651  136.308   5.4651  ?   ?   116.695   2.3416  ?   ?       ?      ? 
1 1 1   22    8    1 o   63.938   1.3745   40.632   1.2266   51.760   2.6941   31.331   2.2518   71.922   1.8730   55.954   2.0122 15.96782 2.748957 
1 1 1   22    8    2 o   80.326   1.3737   64.651   1.5559   62.531   3.2164   66.638   3.0136   79.046   2.0345   81.607   1.8464 -2.560188 2.747450 
1 1 1   22    8    3 o   88.968   1.4359   79.352   1.7988   76.425   3.7478   82.053   3.4591   87.384   2.1445   90.552   1.9100 -3.168327 2.871718 
1 1 1   22    8    4 o  118.477   2.0678   0.0000   0.0000  ?   ?   140.482   4.8998  ?   ?   118.477   2.0678      ?      ? 
1 1 1   22    8    5 f   91.346   1.9018   0.0000   0.0000  ?   ?    83.500   3.4744  ?   ?    91.346   1.9018      ?      ? 
1 1 1   22    8    6 o   63.103   1.3323   39.889   1.1819   39.196   2.5068   40.507   2.2364   62.581   2.0028   63.625   1.7575 -1.044590 2.664592 
1 1 1   22    8    7 o   95.673   1.5070   92.150   2.0216   82.674   4.1779  101.035   3.9168   90.871   2.2988  100.474   1.9492 -9.602081 3.013928 
1 1 1   22    8    8 o  158.096   2.5367   0.0000   0.0000  ?   ?   250.340   8.0210  ?   ?   158.096   2.5367      ?      ? 
1 1 1   22    8    9 o  112.766   1.4342  126.393   2.2629  138.295   5.0627  116.773   4.0919  117.524   2.1539  108.008   1.8943 9.515961 2.868336 
1 1 1   22    8   10 o  211.770   2.2287  449.828   6.6612  449.486   13.827  450.146   12.853  211.668   3.2662  211.871   3.0333 -0.2024841 4.457452 
1 1 1   22    8   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    8   12 o  172.055   1.9585  297.083   4.7645  293.262   9.5938  300.853   9.4648  170.949   2.8061  173.162   2.7329 -2.213943 3.917004 
1 1 1   22    8   13 o  125.356   1.6369  155.611   2.8521  139.868   5.0196  176.327   6.6048  118.131   2.1246  132.580   2.4909 -14.44906 3.273896 
1 1 1   22    8   14 o   48.343   1.4929   23.441   1.0199   22.327   2.0337   24.561   2.0459   47.189   2.1548   49.498   2.0667 -2.309135 2.985720 
1 1 1   22    8   15 o   59.693   1.3682   35.817   1.1480   37.337   2.1934   34.148   2.4084   61.036   1.7968   58.350   2.0638 2.685364 2.736383 
1 1 1   22    8   16 o  187.459   2.0837  354.022   5.4868  348.905   11.701  358.539   10.331  186.098   3.1438  188.820   2.7357 -2.721237 4.167468 
1 1 1   22    8   17 o  124.423   1.5643  155.480   2.7516  149.502   5.4589  161.556   5.5480  122.005   2.2372  126.841   2.1870 -4.835579 3.128567 
1 1 1   22    8   18 o   45.138   1.5542   20.499   0.9863   20.939   1.8708   20.008   2.0859   45.665   2.0484   44.611   2.3378 1.054054 3.108301 
1 1 1   22    8   19 o   10.565   3.2040  -0.1722   0.8710   0.5284   1.7910  -0.8356   1.6957   11.708   4.7956   9.4220   4.2502 2.285764 6.407969 
1 1 1   22    8   20 o   22.327   3.0809   5.4430   0.9065   3.8308   2.1012   6.6662   1.5944   18.979   5.3222   25.674   3.1050 -6.695313 6.161706 
1 1 1   22    8   21 o   11.197   3.0666   0.4084   0.7210  -0.7250   1.2257   2.0275   1.7510   7.8484   3.5683   14.545   4.9883 -6.696308 6.133208 
1 1 1   22    8   22 o   12.436   3.6756   0.2139   1.1159   1.2134   2.0337  -1.0015   2.4730   13.396   5.2386   11.476   5.1571 1.919437 7.351121 
1 1 1   22    8   23 o   39.529   1.6558   15.776   0.9248   14.786   1.8033   16.819   1.8985   38.253   2.3570   40.805   2.3263 -2.551476 3.311664 
1 1 1   22    8   24 o   28.438   2.4257   8.4416   0.9498   6.4297   1.9292   10.393   1.8708   24.943   3.8672   31.933   2.9294 -6.989433 4.851470 
1 1 1   22    8   25 o   17.922   3.2143   3.5217   0.8516   2.1443   1.7203   4.8722   1.6865   14.558   4.9448   21.287   4.1081 -6.728643 6.428624 
1 1 1   22    8   26 o   39.327   2.0215   15.782   1.1185   16.681   2.4115   15.004   2.0859   40.326   2.9901   38.327   2.7211 1.998272 4.042902 
1 1 1   22    8   27 o   35.033   2.1744   12.641   1.0753   13.861   2.2333   11.508   2.0736   36.672   3.0450   33.395   3.1047 3.277229 4.348711 
1 1 1   22    8   28 o   39.539   1.7203   16.018   0.9544   15.446   2.0275   16.527   1.8033   38.804   2.6125   40.274   2.2387 -1.470066 3.440504 
1 1 1   22    8   29 o   21.853   2.7137   5.1192   0.8181   5.9290   1.7664   4.4206   1.5237   23.639   3.7362   20.068   3.9367 3.570763 5.427422 
1 1 1   22    8   30 o   33.662   1.9349   11.692   0.9181   12.942   1.9569   10.586   1.7295   35.338   2.7688   31.986   2.7036 3.352102 3.869785 
1 1 1   22    8   31 o   15.915   3.9885   2.2611   1.2614   5.3852   2.7740  -0.3441   2.3132   20.662   6.2124   11.167   5.0039 9.494095 7.977024 
1 1 1   22    8   32 o   28.650   3.2713   9.3751   1.2889   10.946   2.7064   7.9473   2.4607   31.287   4.3252   26.013   4.9090 5.273500 6.542624 
1 1 1   22    8   33 o   42.400   2.0529   18.773   1.1998   21.022   2.8416   17.129   2.0767   44.315   3.2062   40.485   2.5647 3.829586 4.105772 
1 1 1   22    8   34 o   26.606   2.8644   7.7477   1.0448   10.264   2.5835   6.0395   1.7541   29.906   4.3194   23.305   3.7634 6.601412 5.728880 
1 1 1   22    8   35 o   15.737   4.8173   2.8706   1.7863   4.8230   5.0166   1.7910   2.7740   17.698   7.6714   13.775   5.8289 3.922280 9.634604 
1 1 1   22    9    0 o  141.963   2.3446   0.0000   0.0000  ?   ?   201.735   6.6570  ?   ?   141.963   2.3446      ?      ? 
1 1 1   22    9    1 o   79.513   1.8255   0.0000   0.0000  ?   ?    63.262   2.9030  ?   ?    79.513   1.8255      ?      ? 
1 1 1   22    9    2 o   89.625   1.9280   0.0000   0.0000  ?   ?    80.382   3.4560  ?   ?    89.625   1.9280      ?      ? 
1 1 1   22    9    3 o   69.895   1.4573   47.749   1.4057   58.887   3.3823   39.828   2.4054   76.703   2.2048   63.088   1.9064 13.61452 2.914679 
1 1 1   22    9    4 o  231.283   3.4846   0.0000   0.0000  ?   ?   536.177   16.119  ?   ?   231.283   3.4846      ?      ? 
1 1 1   22    9    5 o  174.195   2.6206   0.0000   0.0000  ?   ?   303.858   9.1300  ?   ?   174.195   2.6206      ?      ? 
1 1 1   22    9    6 o  225.951   3.3194   0.0000   0.0000  ?   ?   511.746   15.001  ?   ?   225.951   3.3194      ?      ? 
1 1 1   22    9    7 o   17.537   3.0655   3.2013   0.7591   2.6235   1.4592   3.8277   1.5821   15.927   4.4250   19.147   4.2437 -3.220005 6.131096 
1 1 1   22    9    8 o   68.856   1.3632   47.366   1.3245   52.209   2.7709   42.931   2.5375   72.221   1.9184   65.490   1.9373 6.731049 2.726401 
1 1 1   22    9    9 f   52.496   1.4858   27.654   1.0843   27.012   2.4084   28.179   1.9722   51.933   2.3188   53.058   1.8585 -1.124832 2.971693 
1 1 1   22    9   10 o  124.289   1.6840  154.654   2.9579  163.246   6.0733  146.497   5.7661  127.652   2.3789  120.926   2.3842 6.726021 3.367970 
1 1 1   22    9   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    9   12 o   54.657   1.3619   30.328   1.0219   26.825   2.2702   33.196   1.8586   51.734   2.1941   57.581   1.6139 -5.846664 2.723729 
1 1 1   22    9   13 o   78.541   1.3134   60.997   1.4261   55.526   2.4791   68.407   3.3577   74.462   1.6647   82.620   2.0320 -8.157516 2.626828 
1 1 1   22    9   14 o   75.501   1.2882   57.145   1.3738   53.278   2.7187   61.096   2.7771   72.914   1.8643   78.088   1.7782 -5.174309 2.576358 
1 1 1   22    9   15 o   50.680   1.2413   25.917   0.8808   28.782   1.7080   22.868   1.8186   53.600   1.5933   47.759   1.9040 5.841141 2.482680 
1 1 1   22    9   16 o   51.556   1.3583   26.375   0.9653   24.576   1.6742   28.825   2.2794   49.519   1.6905   53.594   2.1266 -4.074890 2.716644 
1 1 1   22    9   17 o   34.792   1.8558   12.129   0.8832   11.843   1.5268   12.521   2.0951   34.337   2.2232   35.247   2.9720 -0.9095573 3.711571 
1 1 1   22    9   18 o   50.190   1.4827   25.449   1.0421   21.098   2.0644   29.884   2.1043   45.816   2.2529   54.564   1.9283 -8.748447 2.965454 
1 1 1   22    9   19 o   36.969   1.8277   13.766   0.9550   14.463   1.9476   13.096   1.8739   37.888   2.5703   36.050   2.5991 1.838055 3.655326 
1 1 1   22    9   20 o   94.318   1.5936   89.518   2.1250   92.458   4.2701   86.606   4.2301   95.867   2.2271   92.770   2.2799 3.096878 3.187147 
1 1 1   22    9   21 o   54.977   1.2851   30.380   0.9979   29.860   2.0429   30.877   1.9507   54.509   1.8739   55.445   1.7591 -0.9366493 2.570233 
1 1 1   22    9   22 o   54.060   1.6782   29.497   1.2709   35.862   2.6757   23.737   2.4207   59.643   2.2431   48.477   2.4968 11.16593 3.356421 
1 1 1   22    9   23 f   74.556   1.6133   55.812   1.6810   52.528   3.0382   59.879   3.7632   72.170   2.1049   76.942   2.4455 -4.771538 3.226593 
1 1 1   22    9   24 o   51.440   1.6992   27.088   1.2165   32.391   2.4238   21.744   2.4422   56.617   2.1405   46.262   2.6395 10.35453 3.398395 
1 1 1   22    9   25 o   29.919   2.4982   9.3268   1.0439   10.402   2.0152   8.1715   2.1658   31.819   3.1667   28.020   3.8647 3.798969 4.996387 
1 1 1   22    9   26 o   31.077   2.7209   10.064   1.0955   5.6125   1.9139   16.024   2.5620   22.734   4.3650   39.419   3.2497 -16.68568 5.441873 
1 1 1   22    9   27 o   47.118   1.7411   22.429   1.1311   20.951   1.9661   24.432   2.6634   45.415   2.1646   48.820   2.7278 -3.404850 3.482273 
1 1 1   22    9   28 o   11.242   3.5517  -0.7585   1.1561   0.4700   1.8309  -2.8631   3.1365   11.346   4.7650   11.137   5.2682 0.2088203 7.103456 
1 1 1   22    9   29 o   36.774   2.2784   14.201   1.1719   11.508   2.2825   17.043   2.4084   33.056   3.4525   40.493   2.9739 -7.437054 4.556715 
1 1 1   22    9   30 o   13.865   4.1032   0.2385   1.5064   2.6327   2.5682  -3.1580   3.6434   15.910   5.9684   11.821   5.6323 4.089259 8.206350 
1 1 1   22    9   31 o   60.601   1.6363   37.531   1.3900   42.728   3.0966   33.297   2.5221   64.300   2.4079   56.903   2.2162 7.396854 3.272530 
1 1 1   22    9   32 o   23.636   3.6226   6.8025   1.2898   11.200   2.7034   2.7894   2.4668   31.643   4.2717   15.628   5.8521 16.01447 7.245259 
1 1 1   22    9   33 o   51.008   2.0609   27.506   1.4712   27.774   3.2102   27.279   2.7156   51.006   3.1469   51.011   2.6618 -0.5336761E-02 4.121722 
1 1 1   22    9   34 f   20.624   3.6374   5.2710   1.0588   6.5526   2.3071   4.1841   1.9569   22.987   5.1472   18.262   5.1409 4.725132 7.274815 
1 1 1   22   10    0 o   30.084   1.9904   9.0368   0.8445   9.9656   1.7879   8.2053   1.6005   31.545   2.8339   28.624   2.7957 2.920622 3.980855 
1 1 1   22   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   10    2 o  111.535   2.2007   0.0000   0.0000  ?   ?   124.514   4.9091  ?   ?   111.535   2.2007      ?      ? 
1 1 1   22   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   10    4 o  144.552   2.4185   0.0000   0.0000  ?   ?   209.197   6.9919  ?   ?   144.552   2.4185      ?      ? 
1 1 1   22   10    5 o   67.914   1.8614   0.0000   0.0000  ?   ?    46.157   2.5283  ?   ?    67.914   1.8614      ?      ? 
1 1 1   22   10    6 o   72.139   1.9078   0.0000   0.0000  ?   ?    52.083   2.7525  ?   ?    72.139   1.9078      ?      ? 
1 1 1   22   10    7 o   14.836   3.2880   2.0984   0.8117   1.0445   1.6988   3.0628   1.5544   12.528   4.8112   17.144   4.4830 -4.615909 6.576087 
1 1 1   22   10    8 f   69.594   1.3314   47.777   1.2917   40.977   2.2856   56.614   2.9706   63.986   1.7860   75.202   1.9751 -11.21645 2.662846 
1 1 1   22   10    9 f  123.455   1.8163  152.742   3.1598  172.726   6.5157  133.927   6.1348  131.305   2.4811  115.605   2.6533 15.69937 3.632662 
1 1 1   22   10   10 o  125.675   3.0311   0.0000   0.0000  ?   ?   158.444   7.6186  ?   ?   125.675   3.0311      ?      ? 
1 1 1   22   10   11 o   50.975   2.2544   26.112   1.4419   26.041   3.9997   26.152   2.2548   50.863   3.9319   51.086   2.2069 -0.2226601 4.508880 
1 1 1   22   10   12 o   43.405   1.4669   18.902   0.8985   17.338   1.7848   20.487   1.8094   41.592   2.1456   45.218   2.0007 -3.625946 2.933710 
1 1 1   22   10   13 o   48.339   1.4021   23.414   0.9582   23.289   1.8862   23.544   1.9476   48.208   1.9563   48.469   2.0092 -0.2604256 2.804268 
1 1 1   22   10   14 o   59.497   1.4080   35.817   1.1680   31.328   2.4484   39.911   2.2333   55.884   2.1906   63.111   1.7694 -7.226933 2.815927 
1 1 1   22   10   15 o   75.204   1.3981   56.771   1.4575   56.230   3.2840   57.204   2.6204   74.856   2.1935   75.551   1.7342 -0.6945419 2.796237 
1 1 1   22   10   16 o  114.779   1.5719  132.107   2.5473  137.420   5.3238  127.233   4.8845  116.978   2.2755  112.580   2.1693 4.397446 3.143898 
1 1 1   22   10   17 o   50.028   1.4888   25.053   1.0415   26.017   2.3071   24.260   1.8985   50.887   2.2669   49.170   1.9305 1.716713 2.977540 
1 1 1   22   10   18 o  112.886   1.5492  127.904   2.4664  132.038   5.2009  124.176   4.6909  114.598   2.2692  111.175   2.1097 3.423256 3.098404 
1 1 1   22   10   19 o   85.641   1.3823   73.833   1.6687   67.864   3.3669   79.700   3.3085   82.183   2.0484   89.100   1.8567 -6.916969 2.764642 
1 1 1   22   10   20 o   60.645   1.5622   36.904   1.3338   42.575   2.8232   31.826   2.5283   65.055   2.1698   56.234   2.2480 8.820877 3.124349 
1 1 1   22   10   21 o   30.079   2.3979   9.1518   1.0080   9.7321   2.2518   8.6815   1.8248   30.900   3.6436   29.259   3.1183 1.641441 4.795851 
1 1 1   22   10   22 o   93.731   1.4874   88.507   1.9712   85.988   3.9014   91.079   3.9844   92.381   2.1116   95.081   2.0952 -2.700562 2.974716 
1 1 1   22   10   23 o   26.791   2.4409   7.3305   0.9217   8.3005   1.9384   6.4512   1.7572   28.486   3.4024   25.096   3.5009 3.389505 4.881863 
1 1 1   22   10   24 o   13.639   3.2271   1.8616   0.7356   1.6282   1.5452   2.0736   1.4039   13.173   4.6694   14.105   4.4557 -0.9318295 6.454161 
1 1 1   22   10   25 o   50.918   1.6114   26.387   1.1540   24.508   2.3808   28.155   2.2395   49.105   2.4242   52.730   2.1235 -3.625492 3.222751 
1 1 1   22   10   26 o   18.683   2.9376   3.6602   0.8010   6.0856   1.8186   1.7510   1.4316   24.154   3.7646   13.213   4.5107 10.94134 5.875293 
1 1 1   22   10   27 o   14.819   2.9761   1.7826   0.8092  -0.6666   1.4500   4.8753   1.8309   8.6275   3.9089   21.009   4.4888 -12.38194 5.952220 
1 1 1   22   10   28 o   40.879   2.1083   16.927   1.1905   12.337   2.0736   23.114   2.7955   34.504   3.0049   47.253   2.9580 -12.74932 4.216522 
1 1 1   22   10   29 o   37.483   2.4552   14.896   1.2903   13.514   2.6696   16.189   2.4975   35.630   3.7462   39.335   3.1747 -3.705509 4.910485 
1 1 1   22   10   30 o   35.223   2.3991   13.217   1.1721   14.620   2.2088   11.631   2.4975   37.461   2.9481   32.986   3.7858 4.474930 4.798263 
1 1 1   22   10   31 o   32.058   2.2314   10.821   1.0066   12.356   2.1750   9.4986   1.8739   34.146   3.1848   29.970   3.1263 4.176256 4.462796 
1 1 1   22   10   32 o   25.091   2.9865   7.1357   1.0267   6.8843   2.1750   7.3605   1.9446   24.260   4.6484   25.923   3.7507 -1.662622 5.972925 
1 1 1   22   10   33 o   11.830   3.4780   0.2115   0.9527  -1.5206   1.5391   3.0259   2.5006   7.7428   3.6756   15.917   5.9055 -8.174617 6.955960 
1 1 1   22   10   34 f   21.469   3.5029   5.6393   1.0351   6.0733   2.2671   5.2746   1.9046   22.023   5.2201   20.915   4.6723 1.107779 7.005710 
1 1 1   22   11    0 o   74.607   1.3690   55.658   1.4430   54.015   2.7924   57.416   2.9860   73.470   1.9004   75.745   1.9711 -2.275505 2.738005 
1 1 1   22   11    1 o   80.948   1.9886   0.0000   0.0000  ?   ?    65.575   3.2195  ?   ?    80.948   1.9886      ?      ? 
1 1 1   22   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   11    3 o   52.546   1.9702   27.633   2.0705   27.633   2.0705  ?   ?    52.546   1.9702  ?   ?       ?      ? 
1 1 1   22   11    4 o   42.365   1.6556   17.681   0.9776   21.670   2.2487   14.613   1.7295   46.523   2.4168   38.207   2.2634 8.315403 3.311139 
1 1 1   22   11    5 f   90.936   2.0134   0.0000   0.0000  ?   ?    82.769   3.6618  ?   ?    90.936   2.0134      ?      ? 
1 1 1   22   11    6 o  109.935   2.2089   0.0000   0.0000  ?   ?   121.000   4.8568  ?   ?   109.935   2.2089      ?      ? 
1 1 1   22   11    7 o   16.712   3.1519   2.9166   0.7577   2.4299   1.7449   3.2901   1.3394   15.668   4.9693   17.756   3.8787 -2.087623 6.303774 
1 1 1   22   11    8 o  208.018   2.2505  430.849   6.5657  478.064   14.549  392.018   11.965  218.300   3.3323  197.735   3.0256 20.56470 4.500978 
1 1 1   22   11    9 o  199.258   2.3247  397.319   6.5339  428.101   13.836  369.776   12.380  206.537   3.3496  191.978   3.2244 14.55928 4.649326 
1 1 1   22   11   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   11   11 o  145.606   2.2670   0.0000   0.0000  ?   ?   212.512   6.6017  ?   ?   145.606   2.2670      ?      ? 
1 1 1   22   11   12 o   60.677   1.2898   36.816   1.1030   38.206   2.3409   35.577   2.0859   61.755   1.8953   59.600   1.7499 2.155037 2.579594 
1 1 1   22   11   13 o   29.062   2.0873   8.5649   0.8303   7.9503   1.8954   9.0440   1.4776   28.104   3.3721   30.021   2.4610 -1.916565 4.174685 
1 1 1   22   11   14 o   80.507   1.3771   65.031   1.5575   64.282   3.3239   65.692   2.9307   80.056   2.0760   80.959   1.8100 -0.9021606 2.754222 
1 1 1   22   11   15 o   56.737   1.3841   32.276   1.1101   32.665   2.2641   31.903   2.1780   57.069   1.9836   56.404   1.9307 0.6651230 2.768117 
1 1 1   22   11   16 o   32.933   2.1246   10.927   0.9846   9.3450   1.8954   12.638   2.0490   30.443   3.1130   35.423   2.8922 -4.980036 4.249191 
1 1 1   22   11   17 o   15.240   3.7740   2.0731   0.9543   1.6650   1.5575   2.7187   2.4637   13.473   4.6965   17.006   5.9089 -3.532934 7.547948 
1 1 1   22   11   18 o   78.576   1.5163   61.895   1.6749   64.558   3.6188   59.600   3.1181   80.125   2.2582   77.028   2.0240 3.096237 3.032518 
1 1 1   22   11   19 f  103.023   1.5117  106.710   2.2013  105.864   4.4728  107.529   4.3346  102.611   2.1795  103.436   2.0953 -0.8250427 3.023334 
1 1 1   22   11   20 o   14.497   3.1853   2.1476   0.7250   1.8586   1.4438   2.4392   1.4561   13.724   4.5300   15.271   4.4793 -1.547103 6.370670 
1 1 1   22   11   21 o   23.851   3.0935   5.9736   0.9925   5.7938   2.2702   6.1133   1.7633   23.212   5.0317   24.490   3.6002 -1.277130 6.187026 
1 1 1   22   11   22 o   43.793   1.8476   19.449   1.1410   18.192   2.3163   20.668   2.2487   42.371   2.7333   45.214   2.4867 -2.842686 3.695249 
1 1 1   22   11   23 o   31.842   2.0808   10.077   0.9116   7.0717   1.5790   14.180   2.1565   26.348   2.9964   37.335   2.8881 -10.98660 4.161687 
1 1 1   22   11   24 o   15.403   4.1830   1.9093   1.2721   2.2487   2.1995   1.4438   3.0167   15.411   5.5601   15.394   6.2510 0.1759243E-01 8.365991 
1 1 1   22   11   25 o   39.218   2.1540   15.802   1.1919   17.065   2.3900   14.546   2.3777   40.821   2.9274   37.614   3.1607 3.206367 4.308097 
1 1 1   22   11   26 o   59.152   1.6865   35.497   1.4062   31.672   2.6604   39.785   2.9829   55.783   2.3845   62.521   2.3855 -6.737316 3.372962 
1 1 1   22   11   27 o   12.685   3.8321   0.3160   1.2115   1.0476   2.0244  -0.7741   3.0167   12.753   5.1443   12.616   5.6812 0.1372194 7.664244 
1 1 1   22   11   28 o   26.351   3.0217   7.7582   1.0281   6.3898   2.3808   8.7982   1.8094   23.619   5.1813   29.083   3.1107 -5.463936 6.043365 
1 1 1   22   11   29 o   11.965   3.5421   0.6924   0.9861   0.8540   1.6927   0.4669   2.3624   11.551   4.6856   12.380   5.3132 -0.8283033 7.084125 
1 1 1   22   11   30 o   38.899   2.1571   15.838   1.1857   14.961   2.3470   16.733   2.3962   37.778   3.1063   40.019   2.9938 -2.240948 4.314135 
1 1 1   22   11   31 o   37.187   2.4203   15.455   1.1729   19.562   2.1565   10.558   2.5713   43.437   2.4824   30.938   4.1556 12.49987 4.840541 
1 1 1   22   11   32 o   13.844   3.7229   2.0006   0.9855   1.8248   2.5190   2.1135   1.6189   14.002   5.7034   13.686   4.7865 0.3160448 7.445796 
1 1 1   22   11   33 o   44.274   2.1835   20.946   1.3597   21.458   2.9092   20.496   2.5528   44.615   3.2603   43.932   2.9054 0.6825523 4.367047 
1 1 1   22   11   34 o   11.277   3.7584  -2.1619   1.6006  -5.5450   4.1748  -0.0584   2.5958   10.915   5.3757   11.639   5.2540 -0.7240982 7.516840 
1 1 1   22   12    0 o   40.225   1.5027   16.194   0.8547   15.802   1.6957   16.592   1.7234   39.735   2.1338   40.715   2.1164 -0.9807854 3.005389 
1 1 1   22   12    1 o   69.002   1.3854   47.757   1.3477   44.092   2.7249   51.342   2.6665   66.375   2.0526   71.629   1.8613 -5.254555 2.770894 
1 1 1   22   12    2 o   60.672   2.0456   0.0000   0.0000  ?   ?    36.842   2.4822  ?   ?    60.672   2.0456      ?      ? 
1 1 1   22   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   12    5 o   80.596   2.0506   0.0000   0.0000  ?   ?    65.022   3.3055  ?   ?    80.596   2.0506      ?      ? 
1 1 1   22   12    6 o   53.953   1.4449   29.165   1.0973   33.423   2.2610   25.150   2.1320   57.785   1.9564   50.121   2.1268 7.663406 2.889781 
1 1 1   22   12    7 o  132.873   2.3825   0.0000   0.0000  ?   ?   176.830   6.3314  ?   ?   132.873   2.3825      ?      ? 
1 1 1   22   12    8 f   47.337   1.6769   22.565   1.1127   18.908   2.2057   26.287   2.2456   43.441   2.5387   51.234   2.1916 -7.792576 3.353812 
1 1 1   22   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   12   10 o   28.156   3.4729   9.6809   1.0400   4.6541   3.0812   12.242   1.5698   21.360   6.5728   34.951   2.2457 -13.59060 6.945826 
1 1 1   22   12   11 o   91.361   1.3820   83.654   1.7829   77.021   3.5113   90.495   3.6219   87.676   2.0024   95.045   1.9054 -7.368706 2.764062 
1 1 1   22   12   12 o   69.950   1.4087   49.518   1.3743   41.125   2.7955   57.634   2.7034   64.047   2.1824   75.853   1.7820 -11.80534 2.817489 
1 1 1   22   12   13 o   51.339   1.5469   26.424   1.1213   26.078   2.1627   26.797   2.3286   50.995   2.1205   51.683   2.2527 -0.6886902 3.093749 
1 1 1   22   12   14 o   50.634   1.4301   25.709   1.0235   24.413   2.0152   27.046   2.0797   49.336   2.0423   51.931   2.0024 -2.595093 2.860196 
1 1 1   22   12   15 o   71.988   1.4836   52.260   1.4809   54.396   2.6972   49.659   3.2840   73.657   1.8309   70.319   2.3350 3.337891 2.967281 
1 1 1   22   12   16 o  122.323   1.5805  150.356   2.7325  155.071   5.4344  145.588   5.4958  124.264   2.1866  120.381   2.2827 3.882423 3.160995 
1 1 1   22   12   17 o  116.662   1.6121  136.870   2.6580  141.687   5.2900  132.007   5.3422  118.740   2.2276  114.585   2.3311 4.154587 3.224298 
1 1 1   22   12   18 o   87.561   1.5010   77.067   1.8543   85.196   3.8031   69.332   3.6188   92.080   2.0651   83.043   2.1789 9.036575 3.002044 
1 1 1   22   12   19 o   19.070   3.1898   3.8692   0.8478   3.8707   1.6865   3.8676   1.7050   19.077   4.4899   19.064   4.5321 0.1305962E-01 6.379572 
1 1 1   22   12   20 o   28.310   2.5602   8.2505   1.0056   7.1700   2.1381   9.2098   1.8985   26.480   4.0373   30.141   3.1493 -3.661751 5.120342 
1 1 1   22   12   21 o   40.418   1.5419   16.380   0.8654   17.154   1.9722   15.775   1.5421   41.235   2.3914   39.601   1.9471 1.633980 3.083832 
1 1 1   22   12   22 o   49.550   1.5359   24.601   1.0698   27.995   2.3378   21.737   1.9722   52.671   2.2193   46.430   2.1239 6.240807 3.071799 
1 1 1   22   12   23 o   62.766   1.5603   39.799   1.3841   37.580   2.7095   42.117   2.8293   60.974   2.2219   64.559   2.1913 -3.585529 3.120618 
1 1 1   22   12   24 o   36.285   2.0631   13.373   1.0524   14.810   2.2979   12.159   1.9415   38.046   3.0198   34.525   2.8117 3.521015 4.126184 
1 1 1   22   12   25 f   42.414   1.6668   18.264   0.9985   16.881   1.9476   19.719   2.0490   40.758   2.3893   44.070   2.3247 -3.312386 3.333641 
1 1 1   22   12   26 o   58.687   1.7512   35.125   1.4530   33.890   2.8846   36.379   2.9276   57.636   2.5024   59.739   2.4504 -2.102798 3.502346 
1 1 1   22   12   27 o   77.764   1.6706   61.355   1.8210   57.256   3.3239   66.321   4.0274   75.001   2.2159   80.527   2.5006 -5.526512 3.341165 
1 1 1   22   12   28 o   17.712   3.5420   3.5388   0.9307   2.6941   1.7203   4.5343   2.0275   15.564   4.9339   19.859   5.0832 -4.295033 7.083933 
1 1 1   22   12   29 o   50.890   2.0201   26.901   1.4523   27.544   3.0013   26.299   2.8140   51.437   2.9175   50.343   2.7948 1.093288 4.040119 
1 1 1   22   12   30 o   28.307   2.5119   8.4227   0.9917   10.113   2.2764   7.1178   1.7572   30.709   3.7064   25.906   3.3915 4.803171 5.023888 
1 1 1   22   12   31 o   21.341   3.3207   5.0916   1.1865   10.469   2.6020   0.5837   2.1811   30.729   4.2337   11.954   5.1170 18.77588 6.641374 
1 1 1   22   12   32 o   20.686   4.2130   5.5588   1.2878   6.0211   2.8447   5.1763   2.3531   21.218   6.2726   20.153   5.6259 1.065067 8.425923 
1 1 1   22   12   33 o   13.888   3.5305   2.1937   0.8901   2.5651   1.7787   1.8217   1.7818   14.672   5.0280   13.103   4.9576 1.569100 7.061024 
1 1 1   22   12   34 o   14.505   4.5687   1.4618   1.7582   3.2256   4.5404   0.3471   2.8692   16.568   7.2403   12.442   5.5739 4.126509 9.137327 
1 1 1   22   13    0 o   45.378   1.5261   20.935   0.9576   16.177   1.9384   25.581   1.8924   40.197   2.4112   50.559   1.8714 -10.36210 3.052189 
1 1 1   22   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   13    2 o  159.554   2.5742   0.0000   0.0000  ?   ?   254.936   8.2145  ?   ?   159.554   2.5742      ?      ? 
1 1 1   22   13    3 o   52.132   1.2399   26.632   0.8907   37.214   2.0859   18.745   1.5544   60.983   1.7102   43.280   1.7958 17.70321 2.479841 
1 1 1   22   13    4 o  144.959   2.6130   0.0000   0.0000  ?   ?   210.472   7.5755  ?   ?   144.959   2.6130      ?      ? 
1 1 1   22   13    5 o  207.126   2.9797   0.0000   0.0000  ?   ?   429.981   12.343  ?   ?   207.126   2.9797      ?      ? 
1 1 1   22   13    6 f   62.373   1.6081   0.0000   0.0000  ?   ?    38.931   2.0060  ?   ?    62.373   1.6081      ?      ? 
1 1 1   22   13    7 o  118.253   2.8030   0.0000   0.0000  ?   ?   140.163   6.6294  ?   ?   118.253   2.8030      ?      ? 
1 1 1   22   13    8 o  160.911   2.8131   0.0000   0.0000  ?   ?   259.599   9.0532  ?   ?   160.911   2.8131      ?      ? 
1 1 1   22   13    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   13   10 o   39.562   1.6538   15.635   0.9203   18.281   1.9630   13.299   1.7326   42.705   2.2983   36.420   2.3787 6.284962 3.307632 
1 1 1   22   13   11 f   48.275   1.5281   23.423   1.0347   22.447   2.1995   24.290   1.9538   47.313   2.3245   49.236   1.9841 -1.922539 3.056107 
1 1 1   22   13   12 o   30.613   1.7971   9.4107   0.7740   10.887   1.6036   8.0333   1.4961   32.940   2.4341   28.287   2.6445 4.653410 3.594154 
1 1 1   22   13   13 o   81.447   1.4378   66.590   1.6515   73.614   3.3577   59.790   3.2502   85.687   1.9593   77.208   2.1048 8.479042 2.875597 
1 1 1   22   13   14 o  201.622   2.1310  409.123   6.0747  402.131   11.947  416.357   12.359  199.880   2.9885  203.363   3.0386 -3.482635 4.261952 
1 1 1   22   13   15 o   22.863   2.6595   5.2738   0.8564   5.0012   1.6067   5.5849   1.8340   22.243   3.6116   23.484   3.9048 -1.240870 5.318911 
1 1 1   22   13   16 o   79.891   1.4147   63.869   1.5916   55.456   3.0136   73.286   3.3731   74.328   2.0273   85.454   1.9736 -11.12578 2.829301 
1 1 1   22   13   17 o   23.948   2.5316   5.8061   0.8505   5.7323   1.5790   5.8921   1.8432   23.805   3.3165   24.090   3.8257 -0.2840614 5.063119 
1 1 1   22   13   18 o   34.612   1.7837   12.057   0.8695   13.806   1.8125   10.445   1.6712   37.029   2.4474   32.195   2.5954 4.834595 3.567299 
1 1 1   22   13   19 o   22.382   2.7505   5.3633   0.8208   7.1670   1.6189   3.5082   1.6650   26.618   3.0410   18.145   4.5839 8.473310 5.500932 
1 1 1   22   13   20 o   49.671   1.7192   25.025   1.1976   27.943   2.3501   21.992   2.4422   52.674   2.2308   46.668   2.6166 6.005787 3.438464 
1 1 1   22   13   21 o   27.824   2.5862   7.8728   1.0064   8.3650   2.2395   7.4711   1.8278   28.566   3.9199   27.082   3.3746 1.483442 5.172363 
1 1 1   22   13   22 o   49.892   1.7311   25.236   1.2039   25.802   2.2118   24.561   2.6419   50.564   2.1872   49.220   2.6838 1.344097 3.462147 
1 1 1   22   13   23 o   23.364   3.3635   6.1020   1.0826   3.6434   2.2917   8.3036   2.0521   18.331   5.6741   28.396   3.6133 -10.06491 6.726963 
1 1 1   22   13   24 o   11.316   3.5555  -0.0808   0.9161  -0.0614   1.3087  -0.1260   3.0536   9.0982   3.9306   13.534   5.9259 -4.436055 7.110931 
1 1 1   22   13   25 o   15.484   3.7893   2.4366   1.0059   2.6604   2.1842   2.2456   1.8647   16.076   5.5657   14.892   5.1438 1.183167 7.578616 
1 1 1   22   13   26 o   37.930   2.0531   14.340   1.0703   11.179   1.8094   18.917   2.6204   33.026   2.7394   42.834   3.0588 -9.807751 4.106142 
1 1 1   22   13   27 o   27.522   2.7791   8.2681   1.0061   9.4618   1.8371   6.8229   2.2241   30.238   3.0377   24.806   4.6547 5.431875 5.558262 
1 1 1   22   13   28 o   36.385   2.4491   13.930   1.2260   13.916   2.8201   13.941   2.1688   36.125   3.9033   36.645   2.9593 -0.5199928 4.898221 
1 1 1   22   13   29 o   43.371   1.9697   19.513   1.2073   20.309   2.4146   18.718   2.4146   44.288   2.7260   42.453   2.8438 1.834534 3.939350 
1 1 1   22   13   30 o   53.260   1.7856   29.371   1.3384   29.417   2.5375   29.319   2.8324   53.410   2.3755   53.111   2.6665 0.2981796 3.571125 
1 1 1   22   13   31 o   57.754   1.6074   34.387   1.3093   35.319   2.7556   33.543   2.4945   58.431   2.3580   57.077   2.1852 1.353180 3.214819 
1 1 1   22   13   32 o   9.9197   3.1756  -0.4362   0.8857  -1.0752   1.4561   0.5560   2.2610   7.9260   3.7074   11.913   5.1569 -3.987490 6.351295 
1 1 1   22   13   33 o   35.741   2.6089   14.132   1.3066   14.045   2.4299   14.233   2.8262   35.896   3.3847   35.585   3.9711 0.3103867 5.217839 
1 1 1   22   13   34 o   27.292   4.7084   9.6863   1.4517   13.385   5.3176   8.2975   1.9968   27.306   8.6764   27.278   3.6601 0.2827263E-01 9.416830 
1 1 1   22   14    0 o  104.938   1.3731  108.682   2.0123   90.452   3.5912  131.918   4.5773   95.070   1.8887  114.806   1.9935 -19.73660 2.746117 
1 1 1   22   14    1 o   86.465   1.3500   74.820   1.6459   66.383   3.1979   83.767   3.3915   81.441   1.9634   91.490   1.8535 -10.04876 2.700031 
1 1 1   22   14    2 o  127.062   1.5193  161.648   2.7294  164.364   5.4251  158.899   5.4927  128.138   2.1169  125.986   2.1799 2.152222 3.038627 
1 1 1   22   14    3 o  126.761   1.6165  160.889   2.8977  158.924   5.7846  162.862   5.8061  125.984   2.2957  127.537   2.2762 -1.552841 3.232904 
1 1 1   22   14    4 o   92.737   1.4192   85.890   1.8379   66.426   3.4345  108.297   3.9537   81.456   2.1082  104.018   1.9005 -22.56212 2.838367 
1 1 1   22   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   14    6 o   68.830   1.4002   47.980   1.3410   39.466   2.7433   56.122   2.6235   62.778   2.1849   74.881   1.7518 -12.10313 2.800452 
1 1 1   22   14    7 o  203.470   3.0853   0.0000   0.0000  ?   ?   415.267   12.555  ?   ?   203.470   3.0853      ?      ? 
1 1 1   22   14    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   14    9 o   67.237   1.2894   45.284   1.2257   46.479   2.4484   44.086   2.4545   68.127   1.7969   66.347   1.8498 1.779831 2.578856 
1 1 1   22   14   10 o   77.421   1.9403   0.0000   0.0000  ?   ?    60.051   3.0044  ?   ?    77.421   1.9403      ?      ? 
1 1 1   22   14   11 o  100.982   1.3947  101.659   1.9824   91.711   3.6864  113.231   4.2885   95.671   1.9266  106.294   2.0173 -10.62309 2.789491 
1 1 1   22   14   12 o   23.523   2.1773   5.5233   0.7186   4.6141   1.3210   6.6079   1.5759   21.417   3.0839   25.630   3.0744 -4.213135 4.354621 
1 1 1   22   14   13 o  138.079   1.8423  191.541   3.5864  190.786   6.8536  192.368   7.5233  137.823   2.4864  138.334   2.7193 -0.5109558 3.684630 
1 1 1   22   14   14 o  105.241   1.4655  111.073   2.1702  111.959   4.6172  110.288   4.0950  105.617   2.1858  104.864   1.9525 0.7523804 2.930900 
1 1 1   22   14   15 o   46.201   1.5864   21.439   1.0328   21.449   2.1719   21.430   1.9692   46.201   2.3505   46.201   2.1311 0.8010864E-04 3.172725 
1 1 1   22   14   16 o   25.864   2.7406   7.0257   0.9446   5.0381   1.8893   9.0132   1.8893   21.851   4.4774   29.878   3.1617 -8.027185 5.481140 
1 1 1   22   14   17 o   44.816   1.7656   20.220   1.1140   20.284   2.3593   20.162   2.1105   44.867   2.6292   44.764   2.3573 0.1028175 3.531224 
1 1 1   22   14   18 o   20.763   2.8541   5.1178   0.8467   0.8878   1.9507   8.3620   1.4961   12.721   5.0834   28.806   2.5968 -16.08500 5.708286 
1 1 1   22   14   19 o   11.799   3.2098   0.5682   0.8386  -0.9769   1.8125   1.8985   1.5606   9.6143   4.3624   13.984   4.7096 -4.369823 6.419583 
1 1 1   22   14   20 o   60.830   1.6030   37.222   1.3760   35.635   2.6235   38.971   2.8938   59.482   2.2053   62.178   2.3270 -2.696869 3.205992 
1 1 1   22   14   21 o   48.922   1.7725   24.510   1.2022   20.632   2.5252   28.035   2.2948   45.114   2.7986   52.730   2.1760 -7.616158 3.545025 
1 1 1   22   14   22 o   49.788   1.7020   25.116   1.1957   26.708   2.3716   23.498   2.4115   51.405   2.3068   48.171   2.5031 3.233578 3.403905 
1 1 1   22   14   23 o   45.554   1.8255   21.329   1.1523   23.909   2.1719   18.414   2.4545   48.613   2.2339   42.496   2.8879 6.116547 3.651090 
1 1 1   22   14   24 o   19.295   3.4860   4.0250   0.9438   3.0628   1.6497   5.3115   2.2057   16.731   4.7235   21.859   5.1282 -5.127747 6.972074 
1 1 1   22   14   25 o   27.488   2.3874   7.7431   0.9201   9.1546   2.0429   6.5864   1.6742   29.729   3.4358   25.247   3.3157 4.482622 4.774815 
1 1 1   22   14   26 o   36.103   1.9687   13.385   0.9566   13.342   2.3255   13.415   1.6251   35.888   3.2399   36.318   2.2373 -0.4296532 3.937371 
1 1 1   22   14   27 o   27.759   3.2956   8.4607   1.2623   8.4081   2.6235   8.5094   2.4330   27.368   4.9768   28.150   4.3215 -0.7821064 6.591223 
1 1 1   22   14   28 o   28.506   2.9146   9.1698   1.0595   11.173   1.9231   6.7123   2.3593   32.798   2.9317   24.215   5.0383 8.582726 5.829219 
1 1 1   22   14   29 o   20.798   3.4098   4.9205   0.9834   6.1348   2.1412   3.8891   1.8186   23.219   4.7746   18.377   4.8692 4.841997 6.819557 
1 1 1   22   14   30 f   35.599   2.1013   13.200   1.0429   14.620   2.3716   12.085   1.8616   37.160   3.1910   34.038   2.7347 3.122543 4.202505 
1 1 1   22   14   31 o   16.303   4.3301   2.5871   1.5379   4.6326   2.5805  -0.4301   3.8062   19.045   6.0433   13.560   6.2029 5.485515 8.660145 
1 1 1   22   14   32 o   47.495   2.1048   23.810   1.3261   24.453   3.3393   23.387   2.1995   47.490   3.5158   47.500   2.3153 -0.1023483E-01 4.209652 
1 1 1   22   14   33 o   12.074   3.6780   0.7742   1.1358   0.8202   2.1350   0.7219   2.4269   11.899   5.0771   12.249   5.3230 -0.3499994 7.356001 
1 1 1   22   14   34 o   21.927   4.1543   6.6150   1.3010   6.1071   3.4161   6.9274   2.1012   19.888   6.9532   23.967   4.5483 -4.079033 8.308661 
1 1 1   22   15    0 o  210.862   2.1082  445.456   6.2854  434.927   12.383  456.308   12.764  208.333   2.9720  213.390   2.9908 -5.056610 4.216340 
1 1 1   22   15    1 o   66.332   1.3205   44.028   1.2385   43.063   2.4422   45.020   2.5129   65.595   1.8616   67.069   1.8734 -1.473450 2.641039 
1 1 1   22   15    2 o  195.347   2.0264  380.964   5.5354  398.727   12.288  366.403   10.073  199.444   3.0806  191.250   2.6335 8.193832 4.052786 
1 1 1   22   15    3 f   67.638   1.2594   45.794   1.2037   46.077   2.3593   45.499   2.4576   67.853   1.7385   67.424   1.8225 0.4292297 2.518732 
1 1 1   22   15    4 o  147.943   1.6286  219.107   3.4033  222.198   7.0349  216.210   6.5925  148.948   2.3615  146.939   2.2433 2.009415 3.257166 
1 1 1   22   15    5 o  123.334   2.6776   0.0000   0.0000  ?   ?   152.432   6.6048  ?   ?   123.334   2.6776      ?      ? 
1 1 1   22   15    6 o   33.720   2.6428   11.512   1.2314   10.641   2.7310   12.227   2.2426   32.530   4.1977   34.909   3.2120 -2.379169 5.285576 
1 1 1   22   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   15    8 o   71.908   1.9072   50.677   1.8917   62.045   4.5558   42.606   3.2348   78.628   2.8970   65.187   2.4812 13.44077 3.814312 
1 1 1   22   15    9 o   59.470   1.4217   35.336   1.1876   29.316   2.2395   42.132   2.5283   54.089   2.0702   64.851   1.9493 -10.76170 2.843492 
1 1 1   22   15   10 o   30.622   1.6301   9.3040   0.6981   10.651   1.5759   8.2330   1.2534   32.586   2.4181   28.658   2.1868 3.928282 3.260293 
1 1 1   22   15   11 o   31.111   1.9272   9.7387   0.8443   9.3573   1.7572   10.092   1.6251   30.516   2.8791   31.706   2.5627 -1.190454 3.854454 
1 1 1   22   15   12 o   49.827   1.4815   25.092   1.0290   22.696   2.1934   27.209   1.9384   47.553   2.3063   52.100   1.8603 -4.546600 2.963022 
1 1 1   22   15   13 o   63.282   1.3221   40.116   1.1776   39.570   2.2211   40.732   2.5068   62.833   1.7674   63.731   1.9667 -0.8979797 2.644145 
1 1 1   22   15   14 o   53.882   1.4900   29.138   1.1350   30.382   2.2948   27.921   2.2456   55.021   2.0854   52.742   2.1289 2.279129 2.980075 
1 1 1   22   15   15 o   66.658   1.3026   43.643   1.1906   51.290   2.9030   38.326   2.0183   71.483   2.0306   61.833   1.6321 9.649593 2.605170 
1 1 1   22   15   16 o   90.208   1.4054   81.738   1.7917   85.549   3.5942   77.949   3.5727   92.314   1.9468   88.103   2.0276 4.210342 2.810863 
1 1 1   22   15   17 o   63.882   1.3629   40.729   1.2244   36.203   2.2641   46.058   2.6665   60.048   1.8852   67.717   1.9688 -7.669136 2.725875 
1 1 1   22   15   18 o   40.379   1.6038   16.420   0.9145   15.799   1.8586   17.022   1.8002   39.618   2.3456   41.140   2.1879 -1.521881 3.207589 
1 1 1   22   15   19 o   17.653   3.2801   3.2508   0.8002   3.8216   1.9876   2.8662   1.3394   18.887   5.1298   16.420   4.0892 2.466852 6.560225 
1 1 1   22   15   20 o   54.158   1.7400   29.853   1.2961   20.641   2.4545   40.160   2.7464   45.175   2.7167   63.141   2.1748 -17.96662 3.479964 
1 1 1   22   15   21 o   41.549   1.6909   17.457   0.9912   19.212   2.0183   15.762   1.9476   43.617   2.3137   39.481   2.4666 4.136005 3.381862 
1 1 1   22   15   22 o   62.009   1.6266   38.823   1.4143   39.792   3.0812   38.001   2.6143   62.673   2.4582   61.345   2.1308 1.328442 3.253125 
1 1 1   22   15   23 o   50.804   1.7301   26.231   1.2142   25.882   2.7587   26.505   2.1688   50.409   2.7363   51.200   2.1180 -0.7908707 3.460243 
1 1 1   22   15   24 o   29.879   2.1400   9.1349   0.9020   9.7843   1.9077   8.5524   1.7111   30.867   3.0902   28.890   2.9614 1.977594 4.280097 
1 1 1   22   15   25 o   21.912   3.3303   5.6009   1.0178   2.9153   2.3685   7.6247   1.7848   16.670   5.7934   27.154   3.2866 -10.48388 6.660687 
1 1 1   22   15   26 o   12.931   3.6612   1.1313   1.0163   0.8202   1.9630   1.4653   2.1074   12.256   5.0204   13.606   5.3303 -1.350195 7.322365 
1 1 1   22   15   27 o   44.895   2.0512   21.011   1.2870   24.238   2.5467   17.713   2.6020   48.545   2.6230   41.245   3.1543 7.299698 4.102402 
1 1 1   22   15   28 o   43.346   1.9209   19.473   1.1426   19.200   2.6388   19.682   2.0152   42.871   3.0777   43.822   2.2994 -0.9511261 3.841772 
1 1 1   22   15   29 o   69.788   1.8137   50.209   1.7864   52.224   3.7448   48.372   3.4161   71.064   2.6348   68.511   2.4931 2.552826 3.627315 
1 1 1   22   15   30 o   30.973   2.9001   10.515   1.2646   12.094   2.6819   9.1054   2.3931   33.210   4.0377   28.735   4.1640 4.474897 5.800163 
1 1 1   22   15   31 o   43.873   1.7486   20.001   1.0805   21.157   2.3132   18.988   2.0275   44.988   2.5710   42.758   2.3709 2.229233 3.497283 
1 1 1   22   15   32 o   15.131   3.9196   2.6372   1.0874   2.7402   1.8893   2.4975   2.5620   15.196   5.1819   15.065   5.8823 0.1309767 7.839221 
1 1 1   22   15   33 o   31.504   2.3316   10.774   1.0354   12.125   2.1504   9.5201   1.9968   33.470   3.2124   29.537   3.3801 3.932791 4.663151 
1 1 1   22   16    0 o   12.518   3.4432   0.7609   0.9037  -0.5530   2.2825   1.6220   1.4961   11.675   5.1174   13.361   4.6081 -1.686497 6.886438 
1 1 1   22   16    1 o  143.801   1.6807  206.968   3.4154  195.198   6.6632  219.347   7.0072  139.609   2.3864  147.994   2.3674 -8.385849 3.361449 
1 1 1   22   16    2 o   81.650   1.3411   66.681   1.5430   67.790   3.2625   65.685   2.9276   82.290   1.9823   81.011   1.8069 1.279953 2.682250 
1 1 1   22   16    3 o   14.194   3.3009   1.2592   0.9447   3.2256   1.5084  -2.0367   2.5283   17.565   4.3183   10.823   4.9937 6.741084 6.601861 
1 1 1   22   16    4 o   47.325   1.7503   21.934   1.1406   26.496   2.7587   18.718   1.9446   51.419   2.6825   43.231   2.2490 8.187695 3.500588 
1 1 1   22   16    5 f  184.563   2.8238   0.0000   0.0000  ?   ?   341.511   10.423  ?   ?   184.563   2.8238      ?      ? 
1 1 1   22   16    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   16    7 o   37.373   2.3051   12.952   1.1340   21.000   3.1672   8.4634   1.7664   45.711   3.4644   29.035   3.0418 16.67541 4.610279 
1 1 1   22   16    8 o   37.402   1.4058   13.955   0.7406   15.375   1.5913   12.718   1.3855   39.173   2.0311   35.631   1.9442 3.542675 2.811633 
1 1 1   22   16    9 o   97.852   1.9464   0.0000   0.0000  ?   ?    95.935   3.8093  ?   ?    97.852   1.9464      ?      ? 
1 1 1   22   16   10 o   29.970   2.0136   8.9646   0.8484   10.353   1.8463   7.7844   1.5698   32.102   2.8757   27.839   2.8194 4.262600 4.027224 
1 1 1   22   16   11 o   54.873   1.3981   30.156   1.0832   32.920   2.2426   27.574   2.0951   57.304   1.9567   52.443   1.9975 4.861031 2.796212 
1 1 1   22   16   12 o   53.132   1.4081   28.410   1.0514   26.514   2.1873   30.164   2.0244   51.409   2.1273   54.855   1.8453 -3.445950 2.816116 
1 1 1   22   16   13 o   45.915   1.6609   20.759   1.0573   27.553   2.4576   15.630   1.8555   52.379   2.3460   39.451   2.3517 12.92830 3.321741 
1 1 1   22   16   14 o  137.011   1.7420  188.188   3.3440  195.416   7.3421  182.142   6.1409  139.369   2.6340  134.654   2.2803 4.714813 3.483937 
1 1 1   22   16   15 o  132.038   1.6612  174.727   3.0905  186.510   6.6079  164.373   5.8061  136.184   2.4261  127.892   2.2699 8.292107 3.322414 
1 1 1   22   16   16 o   65.320   1.5282   42.834   1.4083   44.163   2.9583   41.626   2.6880   66.275   2.2319   64.365   2.0881 1.910431 3.056358 
1 1 1   22   16   17 o   44.978   1.6121   20.221   1.0059   21.501   2.3101   19.234   1.7818   46.204   2.4999   43.753   2.0362 2.451492 3.224226 
1 1 1   22   16   18 o   44.216   1.4875   20.385   0.8791   15.136   1.9323   24.766   1.6128   38.750   2.4933   49.682   1.6231 -10.93184 2.975068 
1 1 1   22   16   19 o   19.349   2.3807   3.9539   0.7757  -0.8940   1.5053   9.1085   1.6005   8.6710   3.9455   30.026   2.6652 -21.35519 4.761302 
1 1 1   22   16   20 o   35.263   1.8469   12.520   0.9109   15.621   1.9722   9.8580   1.6927   39.319   2.5080   31.207   2.7120 8.111208 3.693887 
1 1 1   22   16   21 o   90.750   1.6880   82.756   2.0994   86.784   4.9766   79.817   3.6311   92.516   2.6896   88.984   2.0403 3.531441 3.375933 
1 1 1   22   16   22 o   36.640   1.9305   13.680   0.9835   17.550   2.0890   10.236   1.8586   41.595   2.5111   31.684   2.9329 9.910788 3.861008 
1 1 1   22   16   23 o   46.439   1.8258   21.886   1.1852   22.684   2.6266   21.231   2.1596   47.141   2.7859   45.737   2.3609 1.403706 3.651685 
1 1 1   22   16   24 o   45.660   1.9731   21.314   1.2740   21.065   2.5221   21.568   2.5743   45.394   2.7780   45.925   2.8028 -0.5307007 3.946221 
1 1 1   22   16   25 o   20.077   3.3663   4.1612   1.1477   0.4116   2.1873   8.3005   2.4146   12.185   5.1668   27.969   4.3166 -15.78440 6.732618 
1 1 1   22   16   26 o   28.400   2.4952   8.5870   0.9323   12.331   2.0183   5.3729   1.7326   34.576   2.9186   22.224   4.0480 12.35258 4.990430 
1 1 1   22   16   27 o   25.484   2.5240   6.7803   0.8978   8.6047   1.9968   5.2900   1.6312   28.596   3.4914   22.371   3.6458 6.224621 5.047960 
1 1 1   22   16   28 o   42.585   2.2334   19.125   1.3231   23.651   2.7187   14.835   2.5774   47.708   2.8493   37.462   3.4400 10.24593 4.466840 
1 1 1   22   16   29 f   37.022   2.2628   14.464   1.1811   13.068   2.3409   15.885   2.3839   35.138   3.3309   38.907   3.0636 -3.768353 4.525552 
1 1 1   22   16   30 o   39.176   2.4132   16.078   1.3100   20.214   3.1027   13.056   2.2671   43.311   3.5819   35.041   3.2349 8.269611 4.826482 
1 1 1   22   16   31 o   19.617   3.9503   4.8753   1.1600   3.8861   2.2272   5.9505   2.4207   17.527   5.6198   21.707   5.5532 -4.180031 7.900662 
1 1 1   22   16   32 o   26.398   3.0362   7.8400   1.1151   9.0317   2.5713   6.9274   1.9692   27.903   4.6076   24.893   3.9553 3.009823 6.072372 
1 1 1   22   16   33 o   24.770   5.0164   9.0463   1.7994   9.6215   4.8968   8.7122   2.8447   23.473   8.3131   26.067   5.6168 -2.594280 10.03272 
1 1 1   22   17    0 o  132.451   1.5069  175.303   2.8021  180.649   6.0795  170.732   5.1978  134.310   2.2632  130.592   1.9901 3.717224 3.013751 
1 1 1   22   17    1 o   50.073   1.5548   25.350   1.0665   23.375   2.4238   26.901   1.9046   48.304   2.5089   51.842   1.8370 -3.537556 3.109515 
1 1 1   22   17    2 o  108.065   1.7610  116.337   2.6716  126.661   5.8706  107.714   4.9029  112.431   2.6108  103.700   2.3640 8.731339 3.522006 
1 1 1   22   17    3 o  126.580   1.6314  159.282   2.8503  169.952   6.6601  151.299   4.9828  130.234   2.5570  122.925   2.0267 7.308388 3.262795 
1 1 1   22   17    4 o   61.895   1.9604   37.929   1.6571   41.570   4.0182   35.374   2.8201   64.370   3.1211   59.420   2.3730 4.950142 3.920798 
1 1 1   22   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   17    6 o   63.250   2.1929   0.0000   0.0000  ?   ?    40.086   2.7740  ?   ?    63.250   2.1929      ?      ? 
1 1 1   22   17    7 o   90.955   1.3937   82.883   1.7925   81.374   3.5789   84.397   3.5912   90.124   1.9855   91.786   1.9563 -1.661163 2.787351 
1 1 1   22   17    8 o  139.628   2.3211   0.0000   0.0000  ?   ?   195.490   6.4819  ?   ?   139.628   2.3211      ?      ? 
1 1 1   22   17    9 o   50.361   1.3446   25.320   0.9534   29.132   2.0306   21.946   1.7971   53.922   1.8829   46.800   1.9200 7.121830 2.689186 
1 1 1   22   17   10 o  103.270   2.0079   0.0000   0.0000  ?   ?   106.915   4.1472  ?   ?   103.270   2.0079      ?      ? 
1 1 1   22   17   11 o  103.730   1.5291  107.722   2.2385  114.871   4.7124  101.253   4.2639  106.995   2.2022  100.465   2.1221 6.530045 3.058239 
1 1 1   22   17   12 o   55.153   1.3383   29.857   1.0040   34.591   2.4945   26.668   1.6804   58.715   2.1242   51.590   1.6286 7.125111 2.676666 
1 1 1   22   17   13 o  107.302   1.5524  115.802   2.3381  112.693   4.9828  118.551   4.4052  105.911   2.3523  108.694   2.0264 -2.782883 3.104833 
1 1 1   22   17   14 o   99.910   1.5074   99.595   2.1130  109.379   4.6664   91.499   3.8615  104.344   2.2360   95.476   2.0222 8.868568 3.014847 
1 1 1   22   17   15 o   81.021   1.4583   65.878   1.6694   63.726   3.2348   68.174   3.4499   79.660   2.0304   82.382   2.0938 -2.722336 2.916600 
1 1 1   22   17   16 o   56.856   1.4281   32.478   1.1482   31.906   2.2917   33.052   2.3009   56.353   2.0334   57.359   2.0057 -1.006622 2.856119 
1 1 1   22   17   17 o   62.149   1.3507   38.801   1.1844   34.969   2.3163   42.811   2.4238   59.000   1.9630   65.298   1.8560 -6.297588 2.701447 
1 1 1   22   17   18 o   53.595   1.4828   28.664   1.0923   30.600   2.5835   27.246   1.8924   55.110   2.3440   52.079   1.8168 3.030479 2.965655 
1 1 1   22   17   19 o   32.483   1.7557   10.647   0.8062   11.139   1.6404   10.171   1.5852   33.222   2.4689   31.743   2.4968 1.479139 3.511359 
1 1 1   22   17   20 o   73.822   1.6163   54.527   1.6393   58.512   3.8861   51.619   2.8355   76.049   2.5550   71.595   1.9802 4.454521 3.232507 
1 1 1   22   17   21 o   71.514   1.4393   51.584   1.4554   52.737   2.9123   50.433   2.9092   72.319   2.0135   70.709   2.0571 1.610222 2.878529 
1 1 1   22   17   22 o   40.695   1.8248   16.831   1.0459   16.647   2.1965   16.997   1.9968   40.449   2.7151   40.940   2.4387 -0.4912186 3.649503 
1 1 1   22   17   23 o   69.649   1.5916   49.112   1.5648   44.863   3.0044   53.729   3.2655   66.507   2.2587   72.790   2.2431 -6.282478 3.183292 
1 1 1   22   17   24 o   17.332   3.6850   3.3083   0.9849   3.7970   1.9292   2.7986   2.0122   18.465   5.0712   16.200   5.3478 2.264936 7.369901 
1 1 1   22   17   25 o   28.424   2.4470   8.6419   0.9404   6.1931   1.9507   10.921   1.8155   24.228   4.0258   32.620   2.7829 -8.392685 4.894022 
1 1 1   22   17   26 o   36.703   2.1336   13.833   1.0844   14.973   2.5129   12.967   1.9077   37.892   3.3158   35.514   2.6858 2.377983 4.267144 
1 1 1   22   17   27 o   34.967   2.3808   12.824   1.1759   11.975   2.2733   13.735   2.4361   33.769   3.3660   36.165   3.3681 -2.395821 4.761675 
1 1 1   22   17   28 o   35.171   2.1046   12.927   1.0417   11.919   2.1289   13.892   2.0398   33.738   3.1550   36.604   2.7863 -2.866280 4.209237 
1 1 1   22   17   29 o   39.265   2.3671   16.465   1.2909   15.511   2.8201   17.271   2.3808   37.941   3.7164   40.590   2.9327 -2.649570 4.734221 
1 1 1   22   17   30 o   11.711   3.5054  -0.1442   1.1323   1.9876   2.0951  -2.6511   2.4637   13.983   5.3508   9.4400   4.5300 4.542615 7.010828 
1 1 1   22   17   31 o   9.2262   3.1132  -1.9565   1.0475  -0.7926   1.5759  -4.2639   3.1242   8.6255   3.9647   9.8270   4.8009 -1.201512 6.226350 
1 1 1   22   17   32 o   36.100   2.4295   14.379   1.2040   15.667   2.2057   12.832   2.6511   38.357   2.8752   33.842   3.9169 4.515083 4.858904 
1 1 1   22   17   33 o   18.786   4.6804   5.0207   1.5920   6.8075   3.2870   3.3423   3.0874   21.454   6.8220   16.117   6.4096 5.337135 9.360717 
1 1 1   22   18    0 o   97.232   1.4107   94.635   1.9257   94.946   4.1441   94.366   3.5973   97.373   2.1280   97.091   1.8525 0.2819824 2.821370 
1 1 1   22   18    1 o  147.004   1.7935  216.557   3.7273  215.270   7.5510  217.811   7.3605  146.568   2.5759  147.440   2.4961 -0.8717041 3.586912 
1 1 1   22   18    2 o  115.620   2.2305   0.0000   0.0000  ?   ?   133.899   5.1579  ?   ?   115.620   2.2305      ?      ? 
1 1 1   22   18    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   18    5 o  188.470   2.0178  356.645   5.3609  352.585   11.197  360.373   10.285  187.409   2.9874  189.531   2.7133 -2.122589 4.035674 
1 1 1   22   18    6 f   70.062   1.3823   49.456   1.3580   44.344   2.8047   54.255   2.6327   66.522   2.1081   73.602   1.7885 -7.080414 2.764576 
1 1 1   22   18    7 o   39.110   1.6223   15.623   0.8737   11.861   1.7787   19.255   1.7172   34.382   2.5867   43.838   1.9586 -9.456654 3.244538 
1 1 1   22   18    8 o  140.764   1.7624  198.942   3.5016  194.838   7.2069  202.819   6.8106  139.333   2.5862  142.195   2.3948 -2.861572 3.524728 
1 1 1   22   18    9 o   67.190   1.2934   45.061   1.2225   48.255   2.6450   42.317   2.2733   69.389   1.9059   64.991   1.7489 4.398216 2.586745 
1 1 1   22   18   10 o   45.265   1.5091   20.544   0.9656   21.218   1.9784   19.900   1.8862   45.990   2.1509   44.541   2.1174 1.448925 3.018224 
1 1 1   22   18   11 o   81.609   1.3610   67.034   1.5618   61.428   3.2072   72.355   3.0443   78.256   2.0491   84.962   1.7916 -6.706139 2.721911 
1 1 1   22   18   12 o   59.955   1.3648   36.235   1.1378   34.268   2.4945   37.884   2.0920   58.432   2.1345   61.478   1.7014 -3.046459 2.729665 
1 1 1   22   18   13 o   60.054   1.5222   36.202   1.2889   32.047   2.4975   40.633   2.6634   56.487   2.2107   63.620   2.0932 -7.132915 3.044473 
1 1 1   22   18   14 o   58.294   1.5121   34.119   1.2407   29.276   2.3869   39.362   2.5835   53.979   2.2110   62.609   2.0633 -8.630005 3.024166 
1 1 1   22   18   15 o  101.942   1.4778  104.451   2.1295  106.611   4.2240  102.255   4.2947  103.014   2.0502  100.869   2.1288 2.144684 2.955538 
1 1 1   22   18   16 o   36.151   1.6466   13.152   0.8396   14.604   1.7234   11.772   1.6374   38.104   2.2614   34.198   2.3939 3.905972 3.293176 
1 1 1   22   18   17 o   14.606   3.4672   2.0294   0.8614   1.3548   1.6896   2.7310   1.7572   12.997   4.8478   16.216   4.9583 -3.219432 6.934401 
1 1 1   22   18   18 o   35.222   2.0205   12.622   0.9958   11.560   2.0982   13.581   1.8954   33.766   3.1069   36.677   2.5839 -2.910843 4.040990 
1 1 1   22   18   19 o   40.681   1.7560   16.546   1.0005   14.460   1.8063   19.135   2.2426   37.852   2.3861   43.510   2.5771 -5.658512 3.512064 
1 1 1   22   18   20 o   47.498   1.4520   22.803   0.9707   20.103   1.9292   25.538   1.9538   44.640   2.1609   50.356   1.9400 -5.715904 2.903948 
1 1 1   22   18   21 o   21.081   3.3762   4.7819   0.9717   5.5665   2.2026   4.1626   1.7388   22.566   5.0122   19.596   4.5247 2.970068 6.752355 
1 1 1   22   18   22 o   58.876   1.4243   34.928   1.1798   36.624   2.5405   33.457   2.2026   60.178   2.1109   57.575   1.9128 2.603085 2.848639 
1 1 1   22   18   23 o   29.846   2.7909   9.1946   1.1625   11.667   2.6020   7.1977   2.1012   33.450   3.8893   26.241   4.0038 7.209467 5.581833 
1 1 1   22   18   24 o   22.928   3.5477   5.8808   1.1256   4.8384   2.5160   6.7246   2.0367   20.568   5.8419   25.289   4.0269 -4.720917 7.095364 
1 1 1   22   18   25 o   17.839   3.5687   3.4245   0.9254   5.0504   2.2610   2.2979   1.5667   21.038   5.3578   14.641   4.7154 6.396776 7.137305 
1 1 1   22   18   26 o   20.657   3.4510   4.8117   0.9818   4.4329   1.7695   5.2838   2.2057   19.877   4.5476   21.437   5.1921 -1.560528 6.902086 
1 1 1   22   18   27 f   15.793   4.0350   1.8942   1.3861   4.4943   2.4084  -1.6312   3.2655   19.430   5.7779   12.156   5.6338 7.274053 8.069931 
1 1 1   22   18   28 o   21.964   3.4729   5.5936   1.0915   7.3912   2.1320   3.7079   2.2364   26.158   4.0751   17.770   5.6248 8.387949 6.945821 
1 1 1   22   18   29 f   33.382   2.5162   12.029   1.1721   12.810   2.2088   11.145   2.4975   34.778   3.1755   31.986   3.9041 2.792128 5.032443 
1 1 1   22   18   30 o   21.998   3.5576   5.7937   1.0211   5.4436   2.7832   5.9965   1.6128   20.401   6.2407   23.595   3.4177 -3.194077 7.115227 
1 1 1   22   18   31 o   29.920   3.4249   10.728   1.3370   7.9473   2.8692   13.154   2.5037   25.077   5.8268   34.763   3.6011 -9.685690 6.849793 
1 1 1   22   18   32 o   15.744   3.8629   2.7536   1.1496   0.6451   2.1412   5.1978   2.4822   11.672   5.0349   19.816   5.8597 -8.143867 7.725721 
1 1 1   22   18   33 o   27.858   4.6305   11.386   1.6550   10.122   5.1210   11.990   2.4453   23.092   8.4687   32.624   3.7478 -9.531496 9.260928 
1 1 1   22   19    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   19    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   19    3 o   8.8899   4.0626   0.0000   0.0000  ?   ?   -1.1366   1.6282  ?   ?    8.8899   4.0626      ?      ? 
1 1 1   22   19    4 o  228.167   2.3080  522.972   7.4430  530.506   15.252  515.791   14.537  229.753   3.3193  226.581   3.2078 3.171463 4.616073 
1 1 1   22   19    5 o   52.712   1.3596   28.134   0.9958   24.542   2.1135   31.334   1.8831   49.486   2.1355   55.939   1.6832 -6.453281 2.719115 
1 1 1   22   19    6 o  134.557   1.5979  181.350   3.0181  184.049   6.5249  179.027   5.6156  135.465   2.4083  133.650   2.1009 1.814072 3.195896 
1 1 1   22   19    7 o  214.272   3.0746   0.0000   0.0000  ?   ?   461.482   13.176  ?   ?   214.272   3.0746      ?      ? 
1 1 1   22   19    8 o   27.015   1.9322   7.3176   0.7315   8.9272   1.5575   5.8921   1.3793   29.817   2.6118   24.214   2.8482 5.602707 3.864405 
1 1 1   22   19    9 o  119.413   1.5545  143.067   2.6239  136.667   5.1886  149.615   5.3084  116.707   2.2229  122.119   2.1735 -5.412674 3.108903 
1 1 1   22   19   10 o  125.727   1.5893  158.683   2.8031  158.177   6.0426  159.120   5.2285  125.506   2.4073  125.947   2.0757 -0.4409866 3.178617 
1 1 1   22   19   11 o   22.333   2.6800   5.3121   0.7932   3.1887   1.5667   7.4895   1.6067   17.392   4.4782   27.274   2.9454 -9.882076 5.359964 
1 1 1   22   19   12 o   29.899   1.9203   9.1471   0.7918   6.8813   1.5913   11.391   1.5759   26.127   3.0453   33.670   2.3402 -7.543419 3.840668 
1 1 1   22   19   13 o   69.285   1.3676   48.263   1.3344   46.313   2.7740   50.070   2.5713   67.920   2.0421   70.650   1.8197 -2.729759 2.735246 
1 1 1   22   19   14 o   19.251   3.0353   4.0041   0.7556   3.0659   2.0552   4.5496   1.1950   17.261   5.3795   21.241   2.8129 -3.980732 6.070563 
1 1 1   22   19   15 o   64.037   1.4673   40.945   1.3212   36.114   2.4422   46.639   2.8785   59.954   2.0368   68.120   2.1128 -8.166004 2.934687 
1 1 1   22   19   16 o   73.505   1.4752   54.093   1.5135   56.626   3.3853   52.046   2.7371   75.022   2.2562   71.987   1.9011 3.035011 2.950393 
1 1 1   22   19   17 o   18.747   2.9444   3.8094   0.8299   6.0488   1.5852   1.3486   1.7418   24.418   3.2459   13.077   4.9134 11.34062 5.888724 
1 1 1   22   19   18 o   76.583   1.3247   58.939   1.4341   61.713   2.9245   56.270   2.8140   78.352   1.8663   74.814   1.8806 3.538406 2.649494 
1 1 1   22   19   19 f   28.483   2.8245   8.5852   1.0689   5.8675   2.0767   11.468   2.2026   23.422   4.5970   33.545   3.2831 -10.12279 5.649048 
1 1 1   22   19   20 o   52.617   1.7006   28.084   1.2579   26.650   2.6296   29.399   2.4115   51.284   2.5638   53.950   2.2350 -2.665371 3.401175 
1 1 1   22   19   21 o   66.790   1.4391   45.021   1.3560   45.527   2.8355   44.556   2.5989   67.125   2.1121   66.455   1.9554 0.6705704 2.878265 
1 1 1   22   19   22 o   24.899   3.0050   6.4991   1.0219   8.3313   2.3224   5.0596   1.8248   28.212   4.1160   21.587   4.3793 6.625767 6.009926 
1 1 1   22   19   23 o   12.333   3.5622   0.7396   0.9889   0.0768   2.3040   1.2380   1.7326   12.071   5.2151   12.595   4.8538 -0.5244207 7.124321 
1 1 1   22   19   24 o   46.401   1.6658   21.850   1.0741   22.656   2.4330   21.212   1.9231   47.080   2.5839   45.723   2.1030 1.357357 3.331546 
1 1 1   22   19   25 o   16.201   3.8667   2.8024   1.0738   2.0521   2.3931   3.4130   1.9476   14.995   5.7243   17.408   5.1997 -2.413419 7.733316 
1 1 1   22   19   26 o   35.643   2.7063   13.660   1.3236   17.867   2.7279   9.6952   2.5713   41.312   3.3016   29.974   4.2891 11.33776 5.412684 
1 1 1   22   19   27 o   13.809   3.0006   1.7888   0.7657  -0.1044   1.5421   3.6557   1.5206   9.6036   4.2080   18.014   4.2786 -8.410588 6.001116 
1 1 1   22   19   28 o   14.337   4.2771   1.3204   1.4271   1.3302   2.3654   1.3056   3.5973   13.485   5.5154   15.188   6.5386 -1.702619 8.554111 
1 1 1   22   19   29 o   16.653   3.1837   2.8991   0.9982  -0.5929   2.1688   5.8767   1.8493   10.516   4.7718   22.790   4.2160 -12.27425 6.367449 
1 1 1   22   19   30 o   13.116   3.5654   1.4579   0.9488   0.1659   1.6497   3.2072   2.2333   10.072   4.3830   16.160   5.6247 -6.087384 7.130829 
1 1 1   22   19   31 o   14.623   4.2638   1.9974   1.3338   2.1719   2.0152   1.6558   3.9444   14.050   5.2838   15.195   6.6933 -1.144270 8.527524 
1 1 1   22   19   32 o   43.175   2.2775   20.321   1.3724   22.392   2.6358   18.073   2.8631   45.822   2.8761   40.529   3.5322 5.292793 4.555044 
1 1 1   22   20    0 o   85.519   2.5450   0.0000   0.0000  ?   ?    73.335   4.3530  ?   ?    85.519   2.5450      ?      ? 
1 1 1   22   20    1 o   59.200   1.3690   35.117   1.1416   34.836   2.3992   35.371   2.1780   58.969   2.0343   59.430   1.8324 -0.4608002 2.737934 
1 1 1   22   20    2 o  119.307   1.5407  142.755   2.5952  139.076   5.3146  146.267   5.0719  117.794   2.2559  120.819   2.0989 -3.025940 3.081324 
1 1 1   22   20    3 o  117.447   1.5439  137.838   2.5573  125.233   4.8476  151.913   5.4129  111.782   2.1683  123.111   2.1984 -11.32899 3.087792 
1 1 1   22   20    4 o  102.337   1.5166  104.987   2.1910  104.454   4.5312  105.486   4.2424  102.077   2.2195  102.597   2.0675 -0.5197372 3.033274 
1 1 1   22   20    5 o   54.100   1.3246   28.744   0.9763   33.061   2.4115   25.808   1.6404   57.433   2.0994   50.767   1.6157 6.665726 2.649148 
1 1 1   22   20    6 o  271.396   2.6742  742.705   10.238  734.684   21.271  750.148   19.738  269.891   3.9406  272.901   3.6163 -3.009674 5.348411 
1 1 1   22   20    7 o   87.428   1.4333   76.275   1.7561   81.165   3.8769   72.226   3.2102   89.963   2.1547   84.892   1.8908 5.070862 2.866660 
1 1 1   22   20    8 o   57.478   1.3676   33.080   1.1078   33.992   2.3470   32.265   2.0982   58.221   2.0156   56.736   1.8491 1.485283 2.735274 
1 1 1   22   20    9 o   73.370   1.4190   53.984   1.4718   54.291   2.9952   53.686   2.8938   73.573   2.0355   73.168   1.9775 0.4050903 2.837953 
1 1 1   22   20   10 f   26.079   2.1581   6.7634   0.7795   7.6063   1.8248   6.1348   1.3609   27.463   3.3223   24.696   2.7553 2.766445 4.316138 
1 1 1   22   20   11 o   84.411   1.4393   71.582   1.7150   68.874   3.4990   74.186   3.3638   82.832   2.1121   85.990   1.9559 -3.157951 2.878657 
1 1 1   22   20   12 o   36.627   1.7208   13.681   0.8708   10.224   1.7265   17.200   1.7572   31.867   2.7089   41.387   2.1229 -9.520412 3.441610 
1 1 1   22   20   13 o  133.413   1.6458  178.818   3.1014  165.925   6.0211  192.513   6.3959  128.453   2.3437  138.373   2.3111 -9.920181 3.291525 
1 1 1   22   20   14 o   69.765   1.4165   48.384   1.3844   57.840   3.0874   40.698   2.5098   75.875   2.0345   63.655   1.9714 12.21995 2.832951 
1 1 1   22   20   15 o   53.132   1.4763   28.251   1.0973   29.792   2.4361   26.987   1.9968   54.425   2.2380   51.839   1.9260 2.586594 2.952636 
1 1 1   22   20   16 o   30.697   1.8988   9.5094   0.8072   9.5386   1.8309   9.4863   1.4438   30.706   2.9813   30.689   2.3524 0.1740837E-01 3.797645 
1 1 1   22   20   17 o   96.809   1.5285   94.606   2.0841   87.933   4.2609  100.995   4.0796   93.421   2.2805  100.196   2.0358 -6.774658 3.056966 
1 1 1   22   20   18 o   53.579   1.6876   29.186   1.2614   26.392   2.6788   31.672   2.3839   51.087   2.6218   56.072   2.1257 -4.984932 3.375299 
1 1 1   22   20   19 o   82.241   1.4574   68.203   1.6942   70.278   3.3731   66.109   3.4038   83.511   2.0195   80.970   2.1019 2.540428 2.914844 
1 1 1   22   20   20 o   64.784   1.4722   42.370   1.3485   43.546   2.7156   41.211   2.6788   65.680   2.0673   63.887   2.0965 1.793472 2.944345 
1 1 1   22   20   21 o   62.023   1.5195   39.327   1.3053   34.846   2.8201   43.189   2.4299   58.608   2.4059   65.438   1.8567 -6.829185 3.039004 
1 1 1   22   20   22 o   25.680   2.7414   6.9935   0.9635   7.8213   1.8924   6.1348   1.9630   27.512   3.4391   23.848   4.2702 3.664478 5.482847 
1 1 1   22   20   23 f   71.947   1.4833   52.627   1.5027   57.065   2.9645   48.064   3.0474   75.088   1.9740   68.805   2.2145 6.282265 2.966616 
1 1 1   22   20   24 o   28.606   2.3613   8.4914   0.9542   8.7951   1.9784   8.2084   1.8432   29.080   3.4016   28.133   3.2759 0.9474449 4.722545 
1 1 1   22   20   25 o   20.384   3.3413   4.7038   1.0196   6.9274   2.0060   2.4054   2.0736   25.548   3.9260   15.221   5.4077 10.32671 6.682580 
1 1 1   22   20   26 o   10.814   3.5969  -1.9884   1.3472  -1.3148   2.2272  -3.0198   3.4099   10.125   4.6773   11.503   5.4656 -1.377886 7.193748 
1 1 1   22   20   27 o   45.702   2.1511   21.754   1.3871   24.014   2.9092   19.695   2.6511   47.972   3.0322   43.432   3.0520 4.539822 4.302201 
1 1 1   22   20   28 o   30.923   2.2942   10.128   1.0029   9.7075   1.9845   10.558   2.0275   30.254   3.2797   31.591   3.2090 -1.336657 4.588496 
1 1 1   22   20   29 o   15.621   3.8130   2.8313   1.0216   2.4453   1.9169   3.2717   2.1873   14.727   5.2027   16.515   5.5756 -1.787794 7.625990 
1 1 1   22   20   30 o   42.086   1.9443   18.369   1.1342   21.424   2.6634   16.103   1.9753   44.911   2.9652   39.260   2.5156 5.650932 3.888556 
1 1 1   22   20   31 f   23.667   3.7218   7.0234   1.2889   10.389   2.7064   3.9629   2.4607   29.935   4.5205   17.399   5.9138 12.53576 7.443692 
1 1 1   22   20   32 o   15.169   4.3553   2.2078   1.5791  -0.2703   4.2148   3.6925   2.5252   13.626   6.3480   16.712   5.9646 -3.086156 8.710550 
1 1 1   22   21    0 o  123.560   1.5602  152.595   2.6658  156.543   6.1225  149.551   4.7217  124.938   2.4502  122.182   1.9322 2.755836 3.120424 
1 1 1   22   21    1 o  141.223   1.6871  199.821   3.3663  187.601   6.5403  212.782   6.9366  136.777   2.3909  145.669   2.3809 -8.892319 3.374183 
1 1 1   22   21    2 o   50.752   1.3003   25.788   0.9250   25.971   2.0091   25.633   1.7142   50.912   1.9731   50.592   1.6941 0.3193436 2.600604 
1 1 1   22   21    3 o   62.161   1.2939   38.798   1.1268   37.515   2.4177   39.918   2.1105   61.188   1.9756   63.135   1.6714 -1.946789 2.587775 
1 1 1   22   21    4 o  152.560   1.7953  233.614   3.8676  231.576   7.9595  235.539   7.5233  151.895   2.6201  153.224   2.4550 -1.328644 3.590526 
1 1 1   22   21    5 o   62.859   1.3414   39.591   1.1907   39.733   2.4607   39.457   2.3071   62.965   1.9540   62.753   1.8382 0.2114906 2.682748 
1 1 1   22   21    6 o   78.839   1.3964   62.474   1.5302   60.755   3.3946   63.885   2.7863   77.827   2.1808   79.851   1.7447 -2.023415 2.792847 
1 1 1   22   21    7 o   70.428   1.2636   49.734   1.2557   49.112   2.6020   50.313   2.4269   69.996   1.8587   70.859   1.7125 -0.8636398 2.527284 
1 1 1   22   21    8 o   33.350   1.9496   12.125   0.8172   6.6079   1.7541   16.936   1.5299   25.597   3.4263   41.102   1.8611 -15.50446 3.899147 
1 1 1   22   21    9 o   47.351   1.4853   22.200   0.9735   25.031   2.2856   20.100   1.6957   49.930   2.2888   44.771   1.8938 5.158627 2.970677 
1 1 1   22   21   10 o   62.454   1.3046   39.186   1.1466   37.859   2.4023   40.397   2.1934   61.430   1.9553   63.478   1.7277 -2.047794 2.609243 
1 1 1   22   21   11 o   16.193   3.1369   2.7104   0.8131   0.9431   1.8770   4.0612   1.4346   12.677   5.0115   19.708   3.7743 -7.030977 6.273757 
1 1 1   22   21   12 o   42.052   1.5500   17.688   0.9065   18.527   2.0552   17.025   1.6220   42.921   2.3941   41.182   1.9693 1.739048 3.100010 
1 1 1   22   21   13 o   56.416   1.4079   31.528   1.1022   36.031   2.5713   28.149   1.9292   59.874   2.1472   52.958   1.8214 6.915493 2.815719 
1 1 1   22   21   14 o   59.667   1.4432   35.909   1.2084   33.608   2.5375   38.001   2.3071   57.813   2.1945   61.521   1.8750 -3.707954 2.886475 
1 1 1   22   21   15 f   66.002   1.4931   44.016   1.3833   39.951   2.8570   47.831   2.6819   63.006   2.2672   68.998   1.9434 -5.992100 2.986157 
1 1 1   22   21   16 f  130.124   1.6862  170.767   3.0945  168.398   6.4297  172.966   5.9658  129.208   2.4881  131.040   2.2763 -1.832840 3.372302 
1 1 1   22   21   17 o   34.366   2.0360   11.854   0.9655   12.807   2.2641   11.145   1.6835   35.511   3.1878   33.221   2.5337 2.290005 4.072089 
1 1 1   22   21   18 o   11.256   3.5478  -0.3963   1.0031  -0.2857   1.5268  -0.6083   2.9245   9.5509   4.1859   12.961   5.7294 -3.409996 7.095622 
1 1 1   22   21   19 o   50.847   1.6545   26.257   1.1819   29.451   2.3501   23.025   2.3777   54.010   2.1756   47.684   2.4932 6.326080 3.308971 
1 1 1   22   21   20 o   74.653   1.5640   56.253   1.6382   57.944   3.5635   54.814   3.0321   75.633   2.3558   73.673   2.0578 1.959717 3.127969 
1 1 1   22   21   21 o   30.529   2.3547   9.6222   1.0120   10.823   2.0521   8.4541   1.9968   32.456   3.1613   28.602   3.4906 3.853960 4.709420 
1 1 1   22   21   22 o   39.316   1.8371   15.934   0.9979   17.461   1.8463   14.137   2.1719   41.490   2.2250   37.142   2.9238 4.347977 3.674131 
1 1 1   22   21   23 o   13.199   3.8975   0.6495   1.2181   1.6589   2.6204  -0.2273   2.2764   14.819   5.9013   11.579   5.0928 3.239532 7.795026 
1 1 1   22   21   24 o   30.131   2.1330   9.3163   0.9027   10.442   1.9845   8.3773   1.6558   31.753   3.1249   28.508   2.9041 3.244640 4.265983 
1 1 1   22   21   25 o   34.738   2.6459   12.868   1.2692   11.947   2.8078   13.627   2.3163   33.337   4.2112   36.139   3.2047 -2.801720 5.291885 
1 1 1   22   21   26 o   18.090   2.9597   3.7448   0.7758   2.2456   1.7295   4.9643   1.4070   14.435   4.9570   21.744   3.2352 -7.309350 5.919313 
1 1 1   22   21   27 o   32.478   3.1914   11.843   1.3830   8.6692   2.7371   15.084   2.7955   27.380   5.1868   37.577   3.7197 -10.19685 6.382759 
1 1 1   22   21   28 o   14.760   4.1196   1.2938   1.4706   3.7724   2.5651  -2.0367   3.4468   17.580   6.0368   11.939   5.6074 5.641240 8.239259 
1 1 1   22   21   29 o   23.680   3.0372   6.2981   0.9748   7.0410   2.2548   5.7323   1.7172   24.468   4.7782   22.892   3.7507 1.575645 6.074464 
1 1 1   22   21   30 o   12.555   3.6743   1.1590   1.0554   1.1397   1.9139   1.1827   2.3531   12.176   4.9673   12.934   5.4155 -0.7585897 7.348580 
1 1 1   22   21   31 o   11.427   3.7568  -0.7244   1.3605  -0.7373   2.1995  -0.7035   3.5666   10.209   4.6891   12.644   5.8708 -2.434702 7.513573 
1 1 1   22   21   32 o   24.454   5.1145   9.1821   1.8410   10.303   4.8415   8.4941   2.9706   23.864   8.2840   25.043   6.0006 -1.178696 10.22893 
1 1 1   22   22    0 o   73.751   1.3484   54.176   1.3695   56.893   3.2072   52.150   2.3900   75.339   2.1285   72.164   1.6560 3.175339 2.696793 
1 1 1   22   22    1 o   69.586   1.3211   48.769   1.2893   44.234   2.6757   52.986   2.4883   66.437   2.0137   72.735   1.7105 -6.297928 2.642159 
1 1 1   22   22    2 o   72.705   1.3471   51.621   1.3477   63.993   3.2778   42.983   2.2886   79.904   2.0511   65.507   1.7469 14.39654 2.694175 
1 1 1   22   22    3 o  176.431   2.0910  313.350   5.2012  299.931   10.709  326.022   10.113  172.708   3.1003  180.153   2.8068 -7.444534 4.182097 
1 1 1   22   22    4 f   15.448   3.0431   2.4331   0.7038   1.6251   1.3148   3.3638   1.5145   13.013   4.3229   17.884   4.2841 -4.871340 6.086125 
1 1 1   22   22    5 o   79.996   1.3835   64.020   1.5381   65.437   3.4714   62.893   2.7617   80.768   2.1490   79.224   1.7430 1.543373 2.766964 
1 1 1   22   22    6 o   61.661   1.3488   38.082   1.1706   38.775   2.4945   37.469   2.2057   62.181   2.0058   61.142   1.8038 1.039223 2.697555 
1 1 1   22   22    7 f   70.411   1.2824   49.118   1.2599   56.184   2.8754   43.607   2.2426   74.855   1.9206   65.966   1.6998 8.889069 2.564778 
1 1 1   22   22    8 o  158.440   1.8855  252.216   4.2216  242.120   8.1930  262.948   8.7091  155.181   2.6398  161.700   2.6930 -6.519196 3.771060 
1 1 1   22   22    9 o   14.927   2.5966   2.0957   0.7089  -0.9062   1.7234   4.1933   1.2042   9.4519   4.2731   20.402   2.9512 -10.95005 5.193184 
1 1 1   22   22   10 o   40.111   1.5121   16.182   0.8473   15.858   1.8493   16.457   1.5636   39.724   2.3277   40.498   1.9305 -0.7743645 3.024115 
1 1 1   22   22   11 o   17.112   2.7141   3.0696   0.6996   1.1674   1.3885   5.0012   1.4100   11.970   4.4079   22.254   3.1681 -10.28354 5.428267 
1 1 1   22   22   12 o   28.473   1.8892   8.0344   0.7420   9.2651   1.7695   7.1455   1.2780   30.299   2.9201   26.648   2.3978 3.650745 3.778411 
1 1 1   22   22   13 o   86.739   1.3368   75.602   1.6380   72.601   3.3085   78.545   3.2440   85.022   1.9457   88.456   1.8337 -3.433502 2.673605 
1 1 1   22   22   14 o   80.287   1.3503   64.007   1.5124   72.862   3.4529   57.105   2.6911   85.150   2.0276   75.425   1.7839 9.725227 2.700641 
1 1 1   22   22   15 o   44.723   1.5873   19.846   0.9676   22.039   2.3654   18.328   1.6374   46.741   2.5303   42.704   1.9171 4.037739 3.174591 
1 1 1   22   22   16 o   31.197   1.8557   10.044   0.7825   8.4726   1.7725   11.287   1.4008   28.907   3.0659   33.487   2.0916 -4.579966 3.711428 
1 1 1   22   22   17 o   40.216   1.8113   16.259   1.0213   15.139   1.8647   17.615   2.2579   38.719   2.4080   41.712   2.7065 -2.993191 3.622667 
1 1 1   22   22   18 o   45.823   1.7340   21.255   1.1189   24.177   2.3009   18.490   2.1780   48.911   2.3522   42.735   2.5483 6.175800 3.467921 
1 1 1   22   22   19 o   61.780   1.4844   38.925   1.2694   34.969   2.7648   42.283   2.3470   58.772   2.3521   64.788   1.8113 -6.016239 2.968718 
1 1 1   22   22   20 o   26.033   3.0463   7.1483   1.0812   9.1791   2.3624   5.4344   1.9937   29.712   3.9754   22.353   4.6170 7.358778 6.092641 
1 1 1   22   22   21 o   60.242   1.4965   36.749   1.2717   32.953   2.4791   40.747   2.6112   57.027   2.1736   63.456   2.0575 -6.429382 2.992963 
1 1 1   22   22   22 o   33.762   2.2562   11.654   1.0324   12.402   2.5221   11.136   1.7480   34.510   3.6542   33.014   2.6473 1.495472 4.512334 
1 1 1   22   22   23 o   55.556   1.6305   31.360   1.2774   35.144   2.6819   27.918   2.4392   58.759   2.2821   52.352   2.3296 6.406784 3.261095 
1 1 1   22   22   24 o   12.097   3.7421  -0.1092   1.2295   0.6728   2.4791  -0.8786   2.4392   13.039   5.5135   11.155   5.0612 1.884151 7.484228 
1 1 1   22   22   25 o   10.105   3.1200  -1.4045   0.9779   1.3087   1.9108  -4.2486   2.0029   12.841   5.0627   7.3691   3.6480 5.472037 6.240051 
1 1 1   22   22   26 o   25.146   3.5172   7.3684   1.2067   5.2224   2.5375   9.3143   2.3009   20.825   5.8515   29.467   3.9043 -8.642040 7.034412 
1 1 1   22   22   27 o   16.618   3.2487   3.2020   0.8252   2.1289   1.8002   4.1103   1.5237   14.126   5.0366   19.110   4.1047 -4.984361 6.497400 
1 1 1   22   22   28 o   18.669   3.7474   4.1945   1.0335   3.5482   1.9261   4.9428   2.2303   17.214   5.1768   20.125   5.4196 -2.910484 7.494799 
1 1 1   22   22   29 o   13.389   3.2397   1.1698   0.9813  -2.3900   2.4023   3.6280   1.6589   9.3760   4.4930   17.401   4.6687 -8.025067 6.479450 
1 1 1   22   22   30 o   14.545   4.2658   1.7103   1.5193   3.1242   2.7402  -0.0492   3.4099   16.034   6.1242   13.055   5.9398 2.979221 8.531508 
1 1 1   22   22   31 o   29.391   3.0680   9.9083   1.2677   8.3958   2.3869   11.621   2.7034   26.923   4.4329   31.859   4.2427 -4.935684 6.136024 
1 1 1   22   23    0 o   69.257   1.2961   47.719   1.2509   51.499   2.8385   44.741   2.2364   71.681   1.9800   66.834   1.6731 4.846970 2.592226 
1 1 1   22   23    1 o   68.190   1.2840   46.481   1.2350   49.379   2.6143   43.887   2.3409   70.197   1.8621   66.184   1.7684 4.012451 2.568038 
1 1 1   22   23    2 o  104.185   1.4385  108.643   2.1111  112.490   4.4943  105.234   3.9813  105.910   2.1218  102.461   1.9428 3.449074 2.876903 
1 1 1   22   23    3 o   35.166   1.5922   12.029   0.7537   14.598   1.9415   10.399   1.2319   38.124   2.5463   32.207   1.9124 5.916996 3.184460 
1 1 1   22   23    4 o  133.435   1.6258  178.931   3.0626  168.785   6.1747  188.916   6.0764  129.660   2.3811  137.211   2.2143 -7.551224 3.251572 
1 1 1   22   23    5 o  127.005   1.6051  161.161   2.8655  173.807   6.2392  150.420   5.2992  131.570   2.3711  122.440   2.1640 9.130386 3.210111 
1 1 1   22   23    6 o   33.636   1.7317   11.203   0.8042   15.483   1.8401   7.8797   1.4285   39.268   2.3430   28.003   2.5506 11.26507 3.463423 
1 1 1   22   23    7 o  157.858   1.8288  249.487   4.0499  264.708   8.8873  236.743   7.4404  162.212   2.7394  153.504   2.4235 8.707733 3.657555 
1 1 1   22   23    8 o   55.975   1.3840   31.003   1.0551   34.188   2.5805   28.800   1.7848   58.348   2.2113   53.602   1.6649 4.746265 2.767977 
1 1 1   22   23    9 o   88.716   1.4394   78.684   1.7943   83.905   3.9076   74.250   3.3178   91.409   2.1374   86.022   1.9284 5.386818 2.878774 
1 1 1   22   23   10 f   72.360   1.4206   52.586   1.4414   52.325   3.1119   52.811   2.6849   72.172   2.1559   72.549   1.8504 -0.3774185 2.841141 
1 1 1   22   23   11 o   33.894   1.6621   11.863   0.7490   9.9379   1.7572   13.293   1.3056   31.392   2.7988   36.396   1.7936 -5.003746 3.324177 
1 1 1   22   23   12 o   31.870   1.8355   10.277   0.8224   9.1699   1.6650   11.357   1.6251   30.151   2.7611   33.588   2.4191 -3.437449 3.670969 
1 1 1   22   23   13 o   35.665   1.6641   12.792   0.8156   12.875   1.8954   12.730   1.4316   35.734   2.6521   35.595   2.0109 0.1389999 3.328248 
1 1 1   22   23   14 o   56.850   1.3219   32.446   1.0618   33.405   2.1934   31.546   2.0582   57.659   1.9021   56.041   1.8364 1.617828 2.643888 
1 1 1   22   23   15 o   48.329   1.5578   23.518   1.0589   27.359   2.2057   19.971   2.0367   52.137   2.1153   44.521   2.2874 7.616749 3.115541 
1 1 1   22   23   16 o   72.146   1.4053   52.220   1.4295   48.538   2.6972   56.371   3.0413   69.459   1.9416   74.833   2.0320 -5.374069 2.810504 
1 1 1   22   23   17 o   25.140   2.7586   6.6157   0.9497   6.0027   1.9661   7.1885   1.8371   23.762   4.2945   26.518   3.4637 -2.756784 5.517272 
1 1 1   22   23   18 o   13.807   3.9648   0.8115   1.2529   1.9046   2.3040  -0.4915   2.7464   15.005   5.6483   12.608   5.5656 2.396339 7.929633 
1 1 1   22   23   19 o   30.779   2.3555   9.6311   1.0163   11.532   2.2518   8.0671   1.8524   33.515   3.3593   28.043   3.3028 5.471823 4.710979 
1 1 1   22   23   20 o   47.525   1.5715   22.946   1.0523   21.565   2.1565   24.263   2.0552   46.091   2.3395   48.959   2.0988 -2.868771 3.142963 
1 1 1   22   23   21 o   57.004   1.5817   32.941   1.2703   33.525   2.6880   32.419   2.4084   57.443   2.3397   56.565   2.1289 0.8788567 3.163305 
1 1 1   22   23   22 o   13.897   3.7072   1.6871   0.9551   1.9569   2.3962   1.5084   1.5882   14.946   5.7214   12.848   4.7158 2.097456 7.414400 
1 1 1   22   23   23 o   27.704   2.6212   8.0644   1.0243   7.3083   2.0214   8.8412   2.0767   26.339   3.8372   29.068   3.5720 -2.729525 5.242497 
1 1 1   22   23   24 o   57.664   1.7128   33.988   1.3916   35.752   2.9676   32.431   2.6204   59.016   2.5142   56.313   2.3267 2.703083 3.425585 
1 1 1   22   23   25 o   49.505   1.8360   25.243   1.2824   26.388   2.7003   24.207   2.4422   50.528   2.6721   48.483   2.5187 2.045219 3.672026 
1 1 1   22   23   26 o   20.167   3.1906   4.7366   1.0061   1.4254   2.1135   7.7445   1.9200   13.314   5.3006   27.020   3.5529 -13.70597 6.381196 
1 1 1   22   23   27 o   23.223   3.1740   5.9774   1.0091   8.5371   2.3593   4.0643   1.7633   27.801   4.2432   18.645   4.7215 9.155483 6.348014 
1 1 1   22   23   28 o   13.147   3.4918   0.4553   1.1444   3.5267   2.0244  -3.5389   2.6327   17.043   5.3447   9.2505   4.4951 7.792446 6.983676 
1 1 1   22   23   29 f   13.225   3.7570   1.4976   1.0707   1.9415   1.7756   0.8233   2.6972   13.465   4.9802   12.984   5.6265 0.4814682 7.513988 
1 1 1   22   23   30 o   12.189   3.9614  -0.4605   1.5262   0.1536   2.5006  -1.4223   3.9168   11.731   5.2309   12.647   5.9505 -0.9153509 7.922786 
1 1 1   22   23   31 o   12.767   3.7666   1.0747   1.1896  -0.3994   2.3685   2.5620   2.3900   10.826   4.9322   14.709   5.6940 -3.882656 7.533175 
1 1 1   22   24    0 o   26.661   1.8075   7.0834   0.6661   7.5971   1.5514   6.6970   1.1674   27.488   2.8219   25.833   2.2594 1.654560 3.614961 
1 1 1   22   24    1 o   77.927   1.2812   60.625   1.3983   63.827   3.0874   57.975   2.5559   79.788   1.9347   76.066   1.6800 3.721336 2.562374 
1 1 1   22   24    2 o   60.305   1.2682   36.656   1.0721   30.972   2.1381   42.372   2.1504   55.579   1.9235   65.031   1.6534 -9.451305 2.536409 
1 1 1   22   24    3 o   74.254   1.2823   55.391   1.3423   51.210   2.7156   59.477   2.6542   71.468   1.8999   77.039   1.7226 -5.570557 2.564581 
1 1 1   22   24    4 o   43.818   1.3451   19.338   0.8279   16.807   1.6589   21.860   1.6527   40.934   2.0263   46.701   1.7695 -5.766872 2.690143 
1 1 1   22   24    5 o   18.081   3.0145   3.4928   0.8134   1.5944   1.8186   5.0289   1.4715   13.831   5.0492   22.331   3.2947 -8.500558 6.029062 
1 1 1   22   24    6 o   58.788   1.3625   34.386   1.1225   38.495   2.5006   31.039   2.0367   61.940   2.0186   55.636   1.8304 6.304050 2.724905 
1 1 1   22   24    7 o   61.959   1.2009   38.470   1.0512   39.113   2.1688   37.865   2.0398   62.457   1.7362   61.461   1.6594 0.9968567 2.401732 
1 1 1   22   24    8 o   90.763   1.4637   82.691   1.8682   82.969   3.9844   82.446   3.5174   90.885   2.1920   90.642   1.9403 0.2429962 2.927380 
1 1 1   22   24    9 o   54.078   1.5246   29.052   1.1449   32.403   2.6511   26.505   2.0152   56.771   2.3350   51.385   1.9609 5.385357 3.049127 
1 1 1   22   24   10 o  100.905   1.5873  102.532   2.2442  100.291   4.8323  104.476   4.1902   99.830   2.4203  101.980   2.0544 -2.150963 3.174623 
1 1 1   22   24   11 o   92.597   1.5173   86.631   1.9658   80.339   4.1687   92.246   3.7202   89.355   2.3327   95.839   1.9409 -6.483994 3.034503 
1 1 1   22   24   12 o   60.185   1.5116   36.752   1.2697   30.935   2.5928   42.335   2.4883   55.443   2.3382   64.927   1.9162 -9.483746 3.023118 
1 1 1   22   24   13 o   69.038   1.3630   47.854   1.3298   50.052   2.7402   45.782   2.5835   70.574   1.9414   67.501   1.9137 3.072861 2.726022 
1 1 1   22   24   14 o   25.027   2.1138   6.2147   0.7208   7.1915   1.7818   5.5511   1.2104   26.605   3.3485   23.450   2.5808 3.155478 4.227657 
1 1 1   22   24   15 o   72.252   1.5108   52.756   1.5254   50.396   3.2932   54.792   2.8416   70.693   2.3292   73.810   1.9249 -3.116516 3.021686 
1 1 1   22   24   16 o   20.102   3.1501   4.2323   0.9198   2.1842   1.6988   6.6509   2.0060   14.767   4.9138   25.437   3.9431 -10.67025 6.300243 
1 1 1   22   24   17 o   24.748   2.7418   6.1018   0.9054   8.5217   2.3224   4.5558   1.4838   28.728   4.0421   20.768   3.7056 7.960161 5.483599 
1 1 1   22   24   18 o   13.466   3.4479   1.3942   0.8915   2.8047   1.9231   0.1751   1.6620   16.308   5.2214   10.624   4.5044 5.683309 6.895830 
1 1 1   22   24   19 o   35.749   1.9421   12.750   0.9603   17.222   2.2518   9.4249   1.6742   41.098   2.7395   30.400   2.7536 10.69765 3.884267 
1 1 1   22   24   20 o   15.490   3.7384   2.3754   0.9724   3.4161   2.2579   1.5882   1.7080   17.695   5.6569   13.286   4.8891 4.408802 7.476895 
1 1 1   22   24   21 o   11.427   3.4272   0.1954   0.9821  -0.5100   2.0490   0.8448   1.8862   10.670   4.7471   12.183   4.9444 -1.512502 6.854328 
1 1 1   22   24   22 o   44.294   1.8473   20.045   1.1552   21.682   2.4146   18.543   2.2149   46.021   2.6234   42.567   2.6017 3.454033 3.694685 
1 1 1   22   24   23 o   20.540   3.7488   4.8758   1.1217   3.5789   2.2856   6.1256   2.2026   17.750   5.6931   23.330   4.8786 -5.579882 7.497511 
1 1 1   22   24   24 o   33.291   2.1424   11.527   1.0034   11.563   2.1320   11.495   1.8954   33.264   3.2046   33.319   2.8443 -0.5532455E-01 4.284857 
1 1 1   22   24   25 o   20.476   3.8362   4.9302   1.2044   2.6911   2.3562   7.2714   2.4637   15.823   5.7501   25.130   5.0797 -9.307673 7.672460 
1 1 1   22   24   26 o   32.728   2.5375   11.474   1.1688   12.574   2.3224   10.359   2.3531   34.435   3.3722   31.022   3.7927 3.412905 5.075089 
1 1 1   22   24   27 o   29.792   2.8435   9.4467   1.1565   12.027   2.8877   7.7230   1.9292   32.821   4.3992   26.764   3.6042 6.057064 5.687089 
1 1 1   22   24   28 o   9.6513   3.2582  -2.1795   1.2175  -1.9108   2.1811  -2.5190   2.7556   9.2108   4.3740   10.092   4.8302 -0.8809700 6.516353 
1 1 1   22   24   29 o   15.637   4.3143   2.4426   1.4530   3.5973   2.2548   0.3502   4.0858   16.953   5.6611   14.321   6.5120 2.632315 8.628683 
1 1 1   22   24   30 o   15.438   3.9521   2.8735   1.1356   3.4161   1.9630   2.1289   2.6941   16.482   5.2751   14.393   5.8864 2.088618 7.904202 
1 1 1   22   24   31 o   11.729   3.6653  -0.2365   1.2985  -3.4099   3.5267   1.6128   2.0552   10.692   5.1978   12.765   5.1692 -2.073593 7.330539 
1 1 1   22   25    0 o   75.427   1.2578   56.975   1.3406   53.867   2.6051   60.270   2.7617   73.310   1.7767   77.544   1.7807 -4.233734 2.515515 
1 1 1   22   25    1 o   77.383   1.2600   60.015   1.3616   60.082   2.9983   59.959   2.4945   77.406   1.9367   77.359   1.6123 0.4647064E-01 2.519973 
1 1 1   22   25    2 o   27.961   1.7421   7.9013   0.6279   7.6616   1.6497   8.0486   1.0138   27.587   2.9900   28.336   1.7888 -0.7493515 3.484231 
1 1 1   22   25    3 o   92.709   1.3627   86.347   1.7808   77.402   3.5267   95.472   3.5973   87.839   2.0074   97.579   1.8433 -9.739891 2.725340 
1 1 1   22   25    4 o   61.476   1.2335   38.055   1.0652   32.956   2.1289   43.162   2.1320   57.326   1.8568   65.626   1.6243 -8.299908 2.467035 
1 1 1   22   25    5 o   90.423   1.3803   81.444   1.7416   88.292   3.9352   76.007   3.1242   93.785   2.0980   87.061   1.7943 6.724487 2.760617 
1 1 1   22   25    6 o   59.892   1.3548   35.551   1.1306   40.618   2.5958   31.642   2.0029   63.613   2.0403   56.170   1.7829 7.442471 2.709577 
1 1 1   22   25    7 f   33.883   1.6204   11.708   0.7483   10.371   1.6957   12.764   1.3394   32.098   2.6415   35.667   1.8776 -3.569309 3.240834 
1 1 1   22   25    8 o   28.285   2.0415   8.1586   0.7976   7.2561   1.7418   8.9211   1.4715   26.794   3.2504   29.776   2.4709 -2.982275 4.082980 
1 1 1   22   25    9 o   91.751   1.4873   84.978   1.8893   81.211   4.2179   88.034   3.4222   89.846   2.3473   93.655   1.8270 -3.809052 2.974503 
1 1 1   22   25   10 o   53.687   1.5844   28.872   1.1886   30.278   2.6481   27.728   2.1565   54.843   2.4142   52.531   2.0526 2.311890 3.168877 
1 1 1   22   25   11 o   11.150   3.1699   0.5697   0.7559  -0.0492   1.9046   0.9769   1.2534   11.120   4.7717   11.180   4.1743 -0.5956364E-01 6.339871 
1 1 1   22   25   12 o   31.276   2.2874   10.227   0.9495   8.2145   2.1934   11.763   1.6742   28.388   3.8632   34.164   2.4503 -5.776144 4.574766 
1 1 1   22   25   13 o   85.996   1.5262   74.390   1.8544   76.413   3.8308   72.493   3.5942   87.117   2.1986   84.874   2.1174 2.242996 3.052438 
1 1 1   22   25   14 o   24.776   2.7367   6.6751   0.8337   5.2009   2.0797   7.6616   1.3916   22.005   4.8557   27.546   2.5260 -5.540541 5.473469 
1 1 1   22   25   15 o   42.097   1.7984   17.940   1.0690   18.874   2.1228   16.991   2.1535   43.218   2.4558   40.975   2.6278 2.243465 3.596722 
1 1 1   22   25   16 o   28.429   2.4217   8.5892   0.8854   6.8475   2.1627   9.7966   1.4991   25.733   4.2022   31.126   2.4082 -5.392927 4.843313 
1 1 1   22   25   17 o   26.527   2.9095   7.2251   1.0760   8.1439   2.4576   6.5096   1.9139   27.943   4.3975   25.112   3.8107 2.831348 5.818902 
1 1 1   22   25   18 o   32.732   1.9252   10.925   0.8887   11.351   1.7326   10.476   1.8248   33.416   2.5925   32.048   2.8469 1.368191 3.850430 
1 1 1   22   25   19 o   35.806   2.0939   13.155   1.0556   14.875   2.1535   11.502   2.0705   38.144   2.8228   33.468   3.0933 4.675900 4.187705 
1 1 1   22   25   20 o   20.841   3.3598   4.9791   1.0124   2.5835   2.3501   6.7922   1.7787   16.076   5.7524   25.605   3.4734 -9.528278 6.719696 
1 1 1   22   25   21 o   48.084   1.5912   23.371   1.0167   24.207   2.5743   22.825   1.6804   48.639   2.6464   47.530   1.7677 1.109238 3.182478 
1 1 1   22   25   22 o   11.942   3.4780   0.3879   1.0072  -0.9738   2.0582   1.6927   1.9722   10.110   4.6037   13.774   5.2146 -3.664544 6.955954 
1 1 1   22   25   23 o   15.803   3.8180   2.6894   1.0365   2.0337   2.0398   3.3669   2.1074   14.412   5.3364   17.194   5.4619 -2.781288 7.636065 
1 1 1   22   25   24 o   41.336   1.9284   17.359   1.1058   21.006   2.6020   14.663   1.9231   44.954   2.8941   37.718   2.5493 7.235275 3.856732 
1 1 1   22   25   25 o   58.445   1.6855   35.045   1.3914   32.649   2.6880   37.617   2.8846   56.376   2.3840   60.513   2.3834 -4.137268 3.371079 
1 1 1   22   25   26 o   11.364   3.5502  -0.3337   1.1559  -1.6558   2.2548   1.0568   2.3716   9.7342   4.5652   12.994   5.4383 -3.259755 7.100468 
1 1 1   22   25   27 o   17.938   3.5564   3.9045   0.9958   2.4238   2.2825   5.0504   1.7664   14.920   5.6208   20.957   4.3589 -6.036806 7.112880 
1 1 1   22   25   28 o   9.3677   3.3310  -5.0111   1.4205  -5.8583   2.2180  -3.5021   3.9506   7.0463   3.5455   11.689   5.6401 -4.642844 6.661927 
1 1 1   22   25   29 o   13.841   4.2877   1.0044   1.6297   1.9446   2.8232  -0.2796   3.8554   14.312   5.9580   13.370   6.1677 0.9421463 8.575460 
1 1 1   22   25   30 o   12.249   3.9230  -0.1775   1.4223   1.0168   2.1320  -2.5713   4.2731   12.117   5.1177   12.380   5.9471 -0.2634363 7.845968 
1 1 1   22   26    0 f   58.168   1.1709   32.844   0.9113   39.678   2.3777   28.597   1.4776   62.900   1.8901   53.435   1.3826 9.464661 2.341820 
1 1 1   22   26    1 o   63.647   1.2469   40.893   1.1114   35.660   2.2764   45.886   2.1719   59.626   1.9089   67.668   1.6048 -8.041451 2.493833 
1 1 1   22   26    2 o   87.068   1.2794   76.506   1.5598   68.527   3.2440   83.896   3.0044   82.646   1.9626   91.490   1.6419 -8.844238 2.558861 
1 1 1   22   26    3 o   68.728   1.2576   47.357   1.2137   47.493   2.6081   47.238   2.2702   68.807   1.8952   68.648   1.6535 0.1592636 2.515165 
1 1 1   22   26    4 o   73.250   1.4141   53.982   1.4533   51.920   3.0904   55.812   2.7433   71.906   2.1489   74.594   1.8388 -2.687988 2.828290 
1 1 1   22   26    5 o   56.952   1.3836   31.714   1.0632   37.438   2.7064   28.010   1.7510   61.047   2.2167   52.857   1.6564 8.189587 2.767191 
1 1 1   22   26    6 o   41.874   1.6355   17.636   0.9533   17.535   2.1197   17.719   1.7326   41.742   2.5390   42.006   2.0623 -0.2639389 3.271032 
1 1 1   22   26    7 o   63.380   1.3472   40.583   1.1959   36.139   2.4760   44.734   2.3132   59.982   2.0640   66.779   1.7320 -6.797031 2.694418 
1 1 1   22   26    8 o   33.029   1.8593   10.834   0.8469   15.077   1.9415   7.5510   1.5022   38.694   2.5088   27.364   2.7449 11.32963 3.718673 
1 1 1   22   26    9 o   55.944   1.4478   31.555   1.1321   30.161   2.4422   32.760   2.1105   54.764   2.2298   57.125   1.8472 -2.361324 2.895563 
1 1 1   22   26   10 o   92.698   1.5992   86.425   2.0937   87.094   4.3254   85.798   4.0581   93.030   2.3247   92.366   2.1968 0.6637955 3.198451 
1 1 1   22   26   11 o   17.748   3.2256   3.2141   0.8153   4.9306   1.9507   1.9814   1.4008   21.502   4.6670   13.994   4.4539 7.508103 6.451242 
1 1 1   22   26   12 o   49.079   1.6096   24.765   1.0519   21.627   2.5006   27.043   1.8155   46.267   2.7024   51.891   1.7494 -5.623966 3.219204 
1 1 1   22   26   13 o   67.350   1.5389   45.714   1.4552   45.241   3.1150   46.129   2.7310   66.989   2.3250   67.711   2.0167 -0.7220612 3.077777 
1 1 1   22   26   14 o   18.081   3.1073   3.4660   0.7418   3.4929   1.9814   3.4499   1.1858   18.047   5.2033   18.116   3.3982 -0.6917381E-01 6.214669 
1 1 1   22   26   15 o   66.890   1.5599   44.457   1.4122   49.327   3.5113   41.180   2.3624   69.816   2.5147   63.965   1.8466 5.850544 3.119870 
1 1 1   22   26   16 o   38.186   1.7040   14.678   0.9031   15.544   2.0675   14.005   1.6036   39.133   2.6415   37.238   2.1531 1.895218 3.407903 
1 1 1   22   26   17 o   19.483   3.3717   4.1785   0.9244   3.5359   1.9937   4.7339   1.7234   17.998   5.2293   20.969   4.2577 -2.970636 6.743379 
1 1 1   22   26   18 o   23.461   2.8016   5.8176   0.9107   5.7508   1.8432   5.8829   1.8002   23.133   4.1330   23.790   3.7835 -0.6569901 5.603265 
1 1 1   22   26   19 o   37.230   2.0195   13.836   1.0319   16.911   2.5252   11.710   1.7449   40.562   3.1128   33.899   2.5737 6.662773 4.038947 
1 1 1   22   26   20 o   33.605   2.3038   11.531   1.0810   13.498   2.4637   9.9932   1.9261   36.071   3.4151   31.138   3.0929 4.933603 4.607512 
1 1 1   22   26   21 o   13.414   4.0134   0.8206   1.1168   0.4608   1.6466   1.5790   3.4714   10.917   4.5478   15.911   6.6142 -4.994273 8.026777 
1 1 1   22   26   22 o   32.161   2.2949   10.787   1.0411   11.016   2.0183   10.543   2.1504   32.572   3.0982   31.751   3.3864 0.8210201 4.589834 
1 1 1   22   26   23 o   26.043   2.4606   7.1396   0.9054   7.5971   1.8678   6.7092   1.7572   26.853   3.4778   25.234   3.4818 1.619280 4.921150 
1 1 1   22   26   24 o   11.644   3.6538  -0.2283   1.2005  -0.6820   2.5713   0.1690   2.2518   11.521   5.2133   11.768   5.1208 -0.2469149 7.307604 
1 1 1   22   26   25 o   14.877   4.1607   1.7571   1.2857   2.6757   1.8893  -0.1997   4.0243   15.386   5.1819   14.369   6.5110 1.016931 8.321394 
1 1 1   22   26   26 f   23.750   3.9644   6.9529   1.3209   5.7784   2.7095   8.0701   2.5774   21.355   6.0614   26.145   5.1113 -4.789667 7.928854 
1 1 1   22   26   27 o   20.793   4.2173   5.6455   1.3273   4.7985   2.8570   6.3805   2.4791   19.001   6.3723   22.585   5.5261 -3.584211 8.434627 
1 1 1   22   26   28 o   24.886   2.6941   6.7813   0.9433   7.7906   2.0367   5.9105   1.7572   26.589   3.8300   23.182   3.7900 3.407177 5.388208 
1 1 1   22   26   29 o   11.715   3.8024  -0.6180   1.4102   0.4178   2.2733  -2.3101   3.7140   11.624   5.1010   11.805   5.6402 -0.1815481 7.604734 
1 1 1   22   26   30 f   13.024   3.8967   1.3502   1.2498   0.5437   2.4238   2.2088   2.5805   11.866   5.2344   14.182   5.7738 -2.315553 7.793330 
1 1 1   22   27    0 o   31.311   1.5936   9.3714   0.6685   12.697   1.7756   7.3636   1.0721   35.533   2.4985   27.089   1.9789 8.444813 3.187270 
1 1 1   22   27    1 o   29.185   1.7917   8.8845   0.6772   7.1823   1.6497   10.070   1.1489   26.685   3.0910   31.686   1.8130 -5.001421 3.583474 
1 1 1   22   27    2 o   27.339   1.6832   7.5381   0.6315   7.3329   1.4561   7.6954   1.1151   26.989   2.6977   27.689   2.0137 -0.6999931 3.366356 
1 1 1   22   27    3 o  100.045   1.5031  100.660   2.1029   98.863   4.5742  102.190   3.8922   99.180   2.3060  100.911   1.9285 -1.731293 3.006162 
1 1 1   22   27    4 o   97.849   1.4574   95.629   1.9973  102.586   4.4298   89.917   3.6372  101.045   2.1920   94.652   1.9214 6.393044 2.914877 
1 1 1   22   27    5 o  124.433   1.6387  155.396   2.8690  160.844   6.1563  150.642   5.3729  126.436   2.4345  122.431   2.1943 4.005241 3.277479 
1 1 1   22   27    6 o   27.636   2.0706   7.7250   0.7656   7.6247   1.8831   7.7937   1.2902   27.436   3.4319   27.835   2.3176 -0.3990765 4.141141 
1 1 1   22   27    7 o   57.744   1.3277   33.284   1.0361   34.597   2.5375   32.379   1.7510   58.663   2.1627   56.826   1.5407 1.837440 2.655420 
1 1 1   22   27    8 o   45.510   1.4389   20.344   0.9049   25.040   2.1658   16.973   1.5544   49.906   2.1699   41.114   1.8904 8.791492 2.877822 
1 1 1   22   27    9 o  117.451   1.6758  138.704   2.7716  142.052   5.8982  135.736   5.2285  118.747   2.4835  116.154   2.2507 2.593704 3.351646 
1 1 1   22   27   10 f   28.599   2.2713   8.3903   0.8525   7.8274   2.1350   8.7644   1.4193   27.707   3.8529   29.492   2.4062 -1.785175 4.542534 
1 1 1   22   27   11 o   37.687   1.9575   14.425   1.0255   13.692   2.2518   15.037   1.8831   36.759   3.0629   38.615   2.4383 -1.856922 3.914957 
1 1 1   22   27   12 o   27.539   2.3100   7.6108   0.8839   8.6292   2.0490   6.8383   1.5544   29.104   3.5202   25.975   2.9922 3.129303 4.620034 
1 1 1   22   27   13 o   13.889   3.4388   1.7306   0.7994   2.5467   2.0244   1.1981   1.3210   15.960   5.3641   11.819   4.3044 4.141135 6.877565 
1 1 1   22   27   14 o   30.650   2.3177   9.8083   0.9592   8.0978   2.1535   11.182   1.7295   28.071   3.8358   33.229   2.6025 -5.157755 4.635300 
1 1 1   22   27   15 o   35.069   2.1590   12.995   0.9939   10.233   2.3255   15.056   1.7357   31.541   3.6865   38.597   2.2485 -7.056047 4.318042 
1 1 1   22   27   16 o   14.517   3.3934   2.1293   0.8217   1.6527   1.6957   2.5774   1.5944   13.480   4.8801   15.553   4.7165 -2.072948 6.786813 
1 1 1   22   27   17 o   13.368   3.2267   1.7256   0.7405   1.1336   1.8033   2.1381   1.2564   12.583   4.9305   14.154   4.1638 -1.570558 6.453452 
1 1 1   22   27   18 o   13.553   3.5138   1.5069   0.9221   0.4608   1.8155   2.5866   1.8739   11.434   4.7701   15.672   5.1608 -4.237527 7.027666 
1 1 1   22   27   19 o   19.534   3.3857   4.3064   0.9327   3.3116   2.1258   5.0842   1.6620   17.346   5.4832   21.722   3.9733 -4.376381 6.771476 
1 1 1   22   27   20 o   12.286   3.5363  -0.1196   1.1068   1.9569   1.6927  -4.0427   3.1979   13.968   4.8934   10.604   5.1063 3.363339 7.072508 
1 1 1   22   27   21 o   36.359   2.3281   14.051   1.1163   12.242   2.6849   15.338   1.9108   33.999   3.9486   38.720   2.4674 -4.721752 4.656126 
1 1 1   22   27   22 o   27.951   2.5427   8.1370   0.9828   11.084   2.2303   5.8153   1.7572   32.482   3.4331   23.419   3.7516 9.063120 5.085321 
1 1 1   22   27   23 o   13.429   3.5328   1.2498   1.0285   2.9307   1.8125  -0.9554   2.3777   16.047   5.0620   10.810   4.9293 5.237698 7.065586 
1 1 1   22   27   24 o   11.848   3.5511  -0.3226   1.1635  -2.9245   2.5436   1.8708   2.1443   9.5929   4.6033   14.103   5.4085 -4.510487 7.102216 
1 1 1   22   27   25 o   18.248   3.9221   3.9664   1.1417   5.5972   2.4146   2.5037   2.1658   21.401   5.5832   15.094   5.5101 6.307492 7.844292 
1 1 1   22   27   26 o   9.9721   3.1902  -1.5681   0.8931  -3.5051   1.4039   1.8186   2.4545   5.8495   2.9199   14.095   5.6731 -8.245132 6.380450 
1 1 1   22   27   27 o   13.745   3.8891   1.7119   1.1702   0.8632   2.6757   2.3716   2.0797   12.967   5.6115   14.522   5.3861 -1.554493 7.778101 
1 1 1   22   27   28 o   13.446   3.8759   1.0091   1.2560   2.5651   1.8309  -2.3900   3.9997   14.669   5.0941   12.223   5.8429 2.445509 7.751723 
1 1 1   22   27   29 o   13.568   3.9782   1.0664   1.3341   2.5682   1.9599  -2.1350   4.1779   14.627   5.2513   12.508   5.9773 2.119409 7.956415 
1 1 1   22   28    0 o   43.962   1.3161   19.764   0.7846   16.976   1.7787   21.965   1.4039   41.108   2.1634   46.815   1.4994 -5.707298 2.632236 
1 1 1   22   28    1 o   98.545   1.4134   97.226   1.9324   99.901   4.3930   95.124   3.4499   99.710   2.2029   97.380   1.7713 2.330338 2.826704 
1 1 1   22   28    2 o   70.717   1.3187   49.910   1.2768   52.080   3.0321   48.332   2.2057   72.003   2.1055   69.431   1.5884 2.571564 2.637457 
1 1 1   22   28    3 o   97.486   1.4713   95.606   2.0135   93.475   4.2947   97.487   3.7908   96.429   2.2268   98.542   1.9235 -2.113174 2.942544 
1 1 1   22   28    4 o   46.473   1.3554   21.475   0.8564   22.994   2.0859   20.416   1.4531   47.827   2.1807   45.120   1.6102 2.706516 2.710740 
1 1 1   22   28    5 o   80.557   1.4263   65.216   1.5923   64.997   3.5973   65.391   2.8570   80.393   2.2373   80.721   1.7696 -0.3282623 2.852600 
1 1 1   22   28    6 o   13.777   3.1365   1.8008   0.7373   0.8172   1.5606   2.6819   1.3978   11.617   4.5768   15.937   4.2899 -4.319382 6.272985 
1 1 1   22   28    7 o   47.925   1.4574   23.083   0.9738   23.065   2.1565   23.098   1.7756   47.885   2.2518   47.965   1.8509 -0.8065033E-01 2.914891 
1 1 1   22   28    8 o  112.038   1.5557  125.446   2.4343  135.524   5.4743  117.375   4.3837  116.013   2.3593  108.063   2.0283 7.950066 3.111375 
1 1 1   22   28    9 o   33.757   1.9368   11.340   0.9056   13.034   2.1289   10.085   1.5759   35.890   2.9659   31.625   2.4916 4.265232 3.873581 
1 1 1   22   28   10 f   39.106   1.7858   15.322   0.9749   16.647   2.1995   14.266   1.7510   40.587   2.7096   37.625   2.3270 2.962662 3.571692 
1 1 1   22   28   11 o   38.919   1.8930   15.218   1.0361   17.271   2.2548   13.474   1.9169   41.324   2.7283   36.515   2.6249 4.808842 3.785930 
1 1 1   22   28   12 o   42.587   1.7508   18.256   1.0402   19.065   2.3286   17.603   1.8801   43.398   2.6828   41.776   2.2502 1.622398 3.501554 
1 1 1   22   28   13 o   40.797   1.8309   17.224   1.0201   13.815   2.1965   20.180   1.9046   36.862   2.9793   44.732   2.1289 -7.869896 3.661786 
1 1 1   22   28   14 o   11.663   3.5369   0.0692   1.0410  -0.1321   2.2487   0.2427   1.9384   11.811   5.1281   11.516   4.8726 0.2950478 7.073843 
1 1 1   22   28   15 o   14.652   3.4615   1.6876   0.9999   3.6557   1.8125  -0.7342   2.2303   18.296   4.8670   11.008   4.9233 7.287951 6.922939 
1 1 1   22   28   16 o   26.426   2.7298   7.3331   0.9795   5.5204   1.8371   9.4034   2.0982   22.658   4.2114   30.195   3.4744 -7.537102 5.459597 
1 1 1   22   28   17 o   34.718   1.7965   12.412   0.8559   11.182   1.9139   13.406   1.5483   33.052   2.8952   36.383   2.1277 -3.331398 3.592983 
1 1 1   22   28   18 o   36.192   2.2271   13.626   1.0893   12.644   2.5559   14.355   1.8985   34.857   3.6662   37.527   2.5295 -2.669899 4.454181 
1 1 1   22   28   19 o   37.990   2.0876   15.051   1.0843   13.317   2.4269   16.451   1.9599   35.816   3.3880   40.164   2.4399 -4.348122 4.175150 
1 1 1   22   28   20 o   27.883   2.8515   8.2048   1.1206   7.4496   2.1074   9.0624   2.3931   26.542   3.9698   29.224   4.0943 -2.682003 5.702903 
1 1 1   22   28   21 o   17.954   3.8115   3.5561   1.0202   5.0964   2.5006   2.4945   1.7234   20.794   5.7978   15.114   4.9492 5.680079 7.622933 
1 1 1   22   28   22 o   23.135   2.9155   5.8956   0.9628   1.3332   1.6804   12.018   2.2548   12.450   4.7840   33.819   3.3337 -21.36906 5.830932 
1 1 1   22   28   23 o   12.066   3.5203  -0.4387   1.1499  -3.5113   2.3531   2.4975   2.2487   8.7385   4.2474   15.393   5.6151 -6.654618 7.040573 
1 1 1   22   28   24 o   22.620   3.4215   5.9266   1.0902   4.1810   2.1443   7.7322   2.2180   18.671   5.4225   26.569   4.1740 -7.897808 6.842966 
1 1 1   22   28   25 o   12.335   3.8189   0.3837   1.2353   0.1382   2.1658   0.7096   2.8754   11.354   4.9808   13.315   5.7903 -1.961249 7.637761 
1 1 1   22   28   26 o   13.876   4.2343   1.3271   1.3222   0.6390   1.9968   2.6757   3.9137   11.522   4.9130   16.229   6.8979 -4.707150 8.468664 
1 1 1   22   28   27 o   12.425   3.3820   0.8781   0.9845  -1.5913   2.4023   2.5928   1.6681   10.003   4.6949   14.847   4.8691 -4.844423 6.763932 
1 1 1   22   28   28 o   17.366   3.7578   3.6624   1.0504   5.8767   2.3900   1.9261   1.8739   21.382   5.5438   13.350   5.0744 8.031934 7.515559 
1 1 1   22   28   29 o   16.310   3.8835   3.4335   1.0624   4.2578   2.2825   2.7156   1.9876   17.824   5.6865   14.796   5.2906 3.028438 7.767051 
1 1 1   22   29    0 o   38.073   1.2194   14.551   0.6506   14.435   1.4070   14.650   1.2104   37.922   1.8551   38.223   1.5833 -0.3009224 2.438869 
1 1 1   22   29    1 o   36.524   1.4093   13.295   0.6692   13.845   1.7725   12.961   1.0752   37.092   2.3894   35.956   1.4951 1.135456 2.818635 
1 1 1   22   29    2 o   27.164   1.7582   7.4728   0.6272   7.2346   1.5913   7.6278   1.0353   26.764   2.9729   27.563   1.8780 -0.7998619 3.516349 
1 1 1   22   29    3 o   52.611   1.2980   27.511   0.9400   29.841   2.2241   25.805   1.6282   54.498   2.0406   50.724   1.6049 3.774036 2.596085 
1 1 1   22   29    4 o  132.798   1.7653  177.046   3.2664  183.275   7.3298  172.038   5.8921  134.811   2.7185  130.784   2.2526 4.026413 3.530536 
1 1 1   22   29    5 o   50.041   1.3405   24.758   0.9302   28.708   2.1811   21.820   1.6220   53.451   2.0403   46.631   1.7392 6.820232 2.680991 
1 1 1   22   29    6 f   32.040   1.4806   10.358   0.6588   9.9625   1.4592   10.684   1.2012   31.460   2.3191   32.620   1.8412 -1.159286 2.961100 
1 1 1   22   29    7 o   85.023   1.3868   72.730   1.6650   68.294   3.3362   77.150   3.3239   82.418   2.0239   87.628   1.8966 -5.209908 2.773700 
1 1 1   22   29    8 o   27.765   2.2484   8.0463   0.7931   6.9243   2.0429   8.7583   1.2964   26.036   3.9232   29.495   2.1976 -3.459274 4.496785 
1 1 1   22   29    9 o   31.824   1.9571   9.7731   0.8427   13.591   2.1811   7.3697   1.3732   36.629   2.9774   27.020   2.5411 9.608633 3.914283 
1 1 1   22   29   10 o   27.414   2.3119   7.6973   0.8242   7.3912   2.1197   7.8920   1.3486   26.862   3.9454   27.966   2.4112 -1.103643 4.623870 
1 1 1   22   29   11 o   38.745   1.9127   14.688   1.0022   18.429   2.5682   12.294   1.6435   42.594   3.0147   34.895   2.3549 7.698578 3.825495 
1 1 1   22   29   12 o   16.769   3.0542   2.8125   0.8969  -0.1505   2.1320   4.9643   1.5483   11.512   4.9958   22.025   3.5148 -10.51290 6.108316 
1 1 1   22   29   13 o   47.932   1.6174   23.146   1.0929   25.713   2.3224   20.865   2.0644   50.429   2.3027   45.434   2.2718 4.995174 3.234728 
1 1 1   22   29   14 f   17.188   3.5060   3.0926   1.0010   1.0721   2.1995   4.7800   1.8371   13.370   5.3750   21.005   4.5031 -7.634257 7.012042 
1 1 1   22   29   15 o   31.011   2.1753   9.9054   0.9446   8.2913   1.8801   11.535   1.8985   28.399   3.3101   33.622   2.8233 -5.223305 4.350558 
1 1 1   22   29   16 o   15.054   3.5111   2.1205   0.9255   3.8431   2.0244   0.6697   1.7050   18.604   5.2263   11.505   4.6901 7.099486 7.022187 
1 1 1   22   29   17 o   12.237   3.3763   0.9756   0.8472   0.0215   2.2364   1.5575   1.3640   11.834   5.1258   12.639   4.3960 -0.8052702 6.752673 
1 1 1   22   29   18 o   25.794   3.0071   7.7022   0.8902   5.4098   2.4146   9.0409   1.4100   21.791   5.5292   29.797   2.3661 -8.006226 6.014184 
1 1 1   22   29   19 o   15.295   3.4505   2.5145   0.8272   2.6880   1.9261   2.3839   1.4500   15.789   5.2322   14.800   4.4998 0.9888382 6.901031 
1 1 1   22   29   20 o   32.161   2.1617   10.651   0.9762   12.067   2.1504   9.4740   1.7879   34.066   3.1563   30.257   2.9546 3.809090 4.323366 
1 1 1   22   29   21 f   12.227   3.9264  -0.7275   1.3672  -1.4684   2.2518   0.4178   3.4806   10.055   4.6672   14.399   6.3154 -4.343730 7.852813 
1 1 1   22   29   22 o   15.380   3.4673   2.5066   0.8532   4.0028   2.0306   1.4223   1.4715   18.495   5.2467   12.266   4.5343 6.228669 6.934511 
1 1 1   22   29   23 o   11.153   3.7706  -2.6599   1.5154  -3.3546   2.5006  -1.5913   3.8461   9.1728   4.4376   13.133   6.0972 -3.960110 7.541160 
1 1 1   22   29   24 o   30.140   2.1483   9.4909   0.9006   10.469   2.0644   8.7337   1.5974   31.370   3.2904   28.909   2.7629 2.461037 4.296509 
1 1 1   22   29   25 o   16.043   3.5378   3.0126   0.9537   1.6497   2.3531   3.9414   1.6036   13.681   5.5348   18.406   4.4079 -4.724421 7.075544 
1 1 1   22   29   26 o   10.790   3.4830  -0.5039   1.0797  -1.1643   1.7603   0.5437   2.7924   8.7651   4.0907   12.815   5.6384 -4.049415 6.965998 
1 1 1   22   29   27 o   15.158   3.5137   2.6981   0.9421   1.3455   2.0521   3.8461   1.7418   12.568   5.1382   17.748   4.7940 -5.179724 7.027332 
1 1 1   22   29   28 o   11.337   3.6954  -0.6115   1.3509  -0.6758   2.3962  -0.5284   3.0966   10.651   4.8928   12.024   5.5395 -1.373183 7.390889 
1 1 1   22   30    0 o   32.883   1.2488   10.525   0.5517   12.690   1.4254   9.1576   0.9001   35.542   2.0052   30.223   1.4891 5.318737 2.497667 
1 1 1   22   30    1 o   9.2529   2.9115  -0.1282   0.5738  -0.9923   2.2426   0.1690   0.7711   10.916   4.9078   7.5899   3.1338 3.325920 5.823030 
1 1 1   22   30    2 o   64.054   1.2931   40.488   1.1254   45.545   2.7832   37.054   1.8893   67.321   2.0671   60.788   1.5540 6.533730 2.586102 
1 1 1   22   30    3 o   38.918   1.5807   15.587   0.8212   13.329   1.9261   17.265   1.4316   36.358   2.6488   41.478   1.7257 -5.119072 3.161375 
1 1 1   22   30    4 o   42.261   1.4400   18.061   0.8380   17.105   1.8954   18.819   1.5022   41.223   2.2990   43.300   1.7346 -2.077156 2.879994 
1 1 1   22   30    5 o   60.688   1.3154   36.391   1.1039   42.175   2.6143   32.164   1.9108   64.769   2.0181   56.607   1.6878 8.162125 2.630859 
1 1 1   22   30    6 o   83.324   1.4145   69.148   1.6376   76.017   3.7724   63.879   2.8938   86.905   2.1704   79.743   1.8145 7.161812 2.828961 
1 1 1   22   30    7 o   23.770   2.2136   5.4907   0.7026   7.0625   1.8647   4.5404   1.1274   26.339   3.5398   21.201   2.6589 5.138350 4.427207 
1 1 1   22   30    8 o   36.413   1.8094   13.504   0.8791   12.795   2.1443   13.996   1.4899   35.527   3.0178   37.299   1.9972 -1.772213 3.618820 
1 1 1   22   30    9 o   44.613   1.5793   20.110   0.9797   19.624   2.1719   20.509   1.7848   44.082   2.4635   45.144   1.9768 -1.061188 3.158560 
1 1 1   22   30   10 f   45.618   1.8240   20.750   1.1406   23.252   2.7525   18.979   1.9476   47.867   2.8752   43.369   2.2454 4.497940 3.648069 
1 1 1   22   30   11 o   26.761   2.5242   7.7175   0.8729   5.3729   1.8616   9.7874   1.6435   22.445   4.3004   31.077   2.6443 -8.631962 5.048345 
1 1 1   22   30   12 o   28.183   2.2274   8.0482   0.8785   8.8842   1.9661   7.3728   1.5882   29.461   3.3368   26.906   2.9515 2.555140 4.454810 
1 1 1   22   30   13 o   21.635   3.5019   4.9803   1.0142   6.2362   2.5098   4.1288   1.7019   23.757   5.4028   19.514   4.4567 4.243891 7.003738 
1 1 1   22   30   14 o   34.441   2.2080   11.462   1.0196   17.649   2.6941   7.6954   1.6404   41.454   3.2495   27.429   2.9904 14.02563 4.416097 
1 1 1   22   30   15 o   73.178   1.4367   54.171   1.4868   53.717   2.9706   54.626   2.9768   72.868   2.0383   73.488   2.0253 -0.6195450 2.873480 
1 1 1   22   30   16 f   37.081   1.7193   14.043   0.8554   13.683   2.0797   14.294   1.4531   36.559   2.8444   37.602   1.9321 -1.043133 3.438539 
1 1 1   22   30   17 o   12.985   3.8406   0.7124   1.1704   0.5990   2.1504   0.8479   2.5682   12.379   5.1796   13.592   5.6720 -1.212394 7.681125 
1 1 1   22   30   18 o   12.080   3.4984   0.4427   1.0148  -1.1305   2.3685   1.6220   1.7756   10.795   4.9220   13.364   4.9727 -2.568234 6.996713 
1 1 1   22   30   19 o   12.869   3.7851  -0.0251   1.2589   2.0060   1.9722  -3.6096   3.4806   14.343   5.2560   11.396   5.4482 2.946863 7.570233 
1 1 1   22   30   20 o   14.556   3.5827   1.7811   1.0551  -0.6144   2.4515   3.5912   1.8524   11.393   5.1264   17.720   5.0062 -6.326522 7.165349 
1 1 1   22   30   21 o   29.259   3.1707   9.5293   1.2480   8.8351   2.7402   10.110   2.2917   27.726   5.1346   30.792   3.7213 -3.066364 6.341303 
1 1 1   22   30   22 o   12.088   3.4218   0.8749   0.9119  -0.0860   1.7172   1.9630   1.9446   10.128   4.4390   14.049   5.2086 -3.921433 6.843613 
1 1 1   22   30   23 o   19.828   3.6736   4.6966   1.0428   4.7985   2.0644   4.5926   2.1074   20.086   5.1221   19.569   5.2673 0.5163479 7.347134 
1 1 1   22   30   24 o   21.684   3.3673   5.5031   1.0040   5.9412   1.7848   4.9398   2.2948   23.347   3.8225   20.022   5.5447 3.324232 6.734630 
1 1 1   22   30   25 o   13.418   4.1917   0.8776   1.4120   0.9185   2.1443   0.7987   4.1349   12.164   5.1348   14.672   6.6268 -2.507922 8.383373 
1 1 1   22   30   26 o   30.781   3.1214   11.033   1.1898   9.8580   2.9921   11.809   1.9753   28.236   5.4944   33.326   2.9636 -5.089945 6.242723 
1 1 1   22   30   27 o   12.121   3.8209  -0.0043   1.3152   1.2012   1.9937  -2.3409   3.8646   12.233   5.0434   12.009   5.7411 0.2241535 7.641714 
1 1 1   22   30   28 o   26.604   3.1980   8.3356   1.1682   9.9195   2.6358   7.0748   2.0982   28.922   4.5568   24.287   4.4884 4.634632 6.396081 
1 1 1   22   31    0 o   58.218   1.5910   33.759   0.8962   34.827   3.5297   33.396   1.2012   58.686   3.0073   57.750   1.0400 0.9355583 3.182045 
1 1 1   22   31    1 o   33.421   1.3212   11.322   0.5945   10.641   1.4193   11.812   1.0230   32.523   2.1820   34.320   1.4904 -1.797131 2.642366 
1 1 1   22   31    2 o   20.847   2.0895   4.9173   0.5171   2.7771   1.2042   6.5280   0.9062   16.197   3.7823   25.497   1.7771 -9.300287 4.179029 
1 1 1   22   31    3 o   73.499   1.2617   53.434   1.2744   60.306   3.0597   48.528   2.1842   77.452   1.9752   69.546   1.5703 7.906326 2.523374 
1 1 1   22   31    4 o   32.365   1.8258   10.932   0.7409   9.2621   1.9415   11.962   1.1981   30.216   3.2127   34.514   1.7356 -4.297861 3.651563 
1 1 1   22   31    5 o   21.352   2.6663   5.0450   0.7147   3.4468   1.7203   6.1809   1.2227   17.952   4.7262   24.753   2.4697 -6.800631 5.332640 
1 1 1   22   31    6 o   36.517   1.7590   13.406   0.8636   13.744   2.1289   13.176   1.4531   36.844   2.8891   36.190   2.0076 0.6543007 3.518097 
1 1 1   22   31    7 o   42.695   1.6169   18.572   0.9477   16.908   2.1289   19.907   1.7080   40.902   2.6025   44.488   1.9197 -3.585945 3.233874 
1 1 1   22   31    8 o   57.463   1.3606   33.221   1.0625   33.282   2.5375   33.178   1.8278   57.451   2.2084   57.475   1.5901 -0.2477264E-01 2.721292 
1 1 1   22   31    9 o   35.842   1.9864   12.860   0.9941   16.036   2.2487   10.343   1.7818   39.752   2.8284   31.932   2.7899 7.819593 3.972864 
1 1 1   22   31   10 o   49.279   1.5607   24.248   1.0658   26.874   2.4822   22.272   1.8678   51.547   2.4077   47.011   1.9865 4.535793 3.121419 
1 1 1   22   31   11 o   39.271   2.0460   15.906   1.1001   14.168   2.4637   17.308   1.9876   37.198   3.3116   41.343   2.4038 -4.144447 4.092065 
1 1 1   22   31   12 o   64.755   1.5247   42.299   1.3611   43.082   3.1457   41.702   2.3992   65.195   2.4126   64.316   1.8652 0.8782120 3.049489 
1 1 1   22   31   13 o   12.389   3.5046   0.8542   0.8862   1.8432   2.2641   0.2181   1.4561   14.719   5.5827   10.060   4.2382 4.659390 7.009198 
1 1 1   22   31   14 o   43.111   1.8862   18.906   1.1170   19.326   2.6081   18.592   1.9538   43.415   3.0037   42.806   2.2821 0.6085777 3.772326 
1 1 1   22   31   15 o   23.713   2.8322   6.0409   0.9098   5.1118   1.9046   6.8905   1.7418   21.602   4.5511   25.824   3.3725 -4.221533 5.664447 
1 1 1   22   31   16 o   24.313   2.6796   6.2718   0.8962   5.5265   1.7787   7.0287   1.8063   22.612   4.0826   26.015   3.4718 -3.403233 5.359149 
1 1 1   22   31   17 o   29.050   2.6291   8.8851   1.0028   8.6108   2.5283   9.0655   1.6620   28.390   4.4527   29.711   2.7969 -1.321058 5.258268 
1 1 1   22   31   18 o   34.101   2.5126   12.520   1.1561   9.4464   2.4760   15.213   2.1688   29.774   4.1580   38.427   2.8220 -8.653046 5.025237 
1 1 1   22   31   19 o   50.613   1.6347   26.212   1.1689   24.733   2.3286   27.703   2.3470   49.150   2.3689   52.075   2.2535 -2.925629 3.269494 
1 1 1   22   31   20 o   11.528   3.7733  -1.1420   1.3230  -1.1796   2.1043  -1.0783   3.5635   9.9107   4.5662   13.145   6.0085 -3.234498 7.546666 
1 1 1   22   31   21 o   35.608   2.6196   13.500   1.3137   13.526   2.7679   13.477   2.5006   35.525   3.8956   35.690   3.5032 -0.1646652 5.239123 
1 1 1   22   31   22 o   14.449   3.6209   2.2577   0.9250   2.2856   1.9845   2.2333   1.7326   14.604   5.2801   14.293   4.9562 0.3118467 7.241752 
1 1 1   22   31   23 f   23.098   3.8066   6.3397   1.1969   7.5878   2.8140   5.4159   2.0828   24.796   5.7761   21.399   4.9595 3.397778 7.613174 
1 1 1   22   31   24 o   23.879   3.8153   7.0662   1.3061   5.0074   2.6511   9.0655   2.5743   19.593   6.1106   28.164   4.5702 -8.571131 7.630597 
1 1 1   22   31   25 f   12.991   3.8042   1.2879   1.1373   1.3548   2.0797   1.2073   2.5098   12.783   5.1904   13.200   5.5629 -0.4178152 7.608309 
1 1 1   22   31   26 o   14.590   3.9758   2.2881   1.2142   1.0936   2.6143   3.3239   2.2671   12.979   5.5805   16.200   5.6644 -3.221224 7.951604 
1 1 1   22   31   27 o   14.580   3.7138   2.2472   1.1090   4.0059   2.0644   0.2058   2.3962   17.633   5.3708   11.526   5.1305 6.106503 7.427509 
1 1 1   22   32    0 o   45.484   2.2618   22.573   0.6304   18.724   3.8031   23.338   0.7557   42.680   4.4554   48.289   0.7825 -5.608349 4.523568 
1 1 1   22   32    1 o   46.181   2.2110   18.397   0.8566   28.075   4.4145   16.067   1.0629   52.328   4.2181   40.033   1.3275 12.29511 4.422037 
1 1 1   22   32    2 f   64.322   1.2318   41.497   1.1084   42.231   2.4361   40.885   2.0337   64.820   1.8791   63.825   1.5932 0.9954185 2.463589 
1 1 1   22   32    3 o   31.983   1.4727   10.207   0.5881   10.605   1.6650   9.9901   0.9093   32.407   2.5689   31.559   1.4407 0.8482838 2.945303 
1 1 1   22   32    4 o   18.307   2.6833   3.6943   0.6324   2.5928   1.6251   4.3960   1.0353   15.745   4.7591   20.869   2.4803 -5.124212 5.366697 
1 1 1   22   32    5 o   29.377   2.0569   9.2379   0.7804   6.3805   1.7818   11.465   1.3885   25.008   3.5624   33.746   2.0573 -8.737820 4.113770 
1 1 1   22   32    6 o   22.731   2.0879   4.9331   0.6313   7.0932   1.7172   3.6772   0.9984   26.396   3.2528   19.065   2.6184 7.331272 4.175770 
1 1 1   22   32    7 o   53.422   1.4544   27.691   1.0584   36.680   2.6757   21.808   1.7510   60.294   2.2189   46.549   1.8808 13.74454 2.908782 
1 1 1   22   32    8 o   43.938   1.7231   19.470   1.0511   20.029   2.3839   19.028   1.8801   44.449   2.6816   43.427   2.1646 1.022686 3.446209 
1 1 1   22   32    9 o   44.935   1.6978   20.183   1.0488   22.272   2.5006   18.675   1.8063   46.851   2.6687   43.019   2.0995 3.831352 3.395536 
1 1 1   22   32   10 o   36.192   1.7990   13.163   0.9121   16.002   2.0214   10.829   1.6620   39.714   2.5449   32.670   2.5435 7.043961 3.598091 
1 1 1   22   32   11 o   17.078   3.4211   3.1546   0.8505   2.6327   2.1873   3.4867   1.3916   16.150   5.5717   18.005   3.9712 -1.854307 6.842106 
1 1 1   22   32   12 o   30.276   2.2064   9.2666   0.9155   10.393   2.2088   8.4695   1.5636   31.731   3.4805   28.822   2.7126 2.908716 4.412729 
1 1 1   22   32   13 o   39.552   1.9619   16.151   1.0419   15.013   2.4852   16.973   1.7940   38.182   3.2545   40.923   2.1920 -2.740475 3.923829 
1 1 1   22   32   14 o   11.536   3.5685  -0.3090   1.1265   0.4485   2.0797  -1.2042   2.4576   12.045   5.0693   11.027   5.0239 1.017403 7.137069 
1 1 1   22   32   15 o   29.369   2.2089   9.2481   0.8520   6.9704   1.9476   11.019   1.5145   25.820   3.7716   32.918   2.3004 -7.097439 4.417757 
1 1 1   22   32   16 o   52.914   1.7036   28.498   1.2722   31.227   2.6665   26.008   2.4330   55.332   2.4095   50.497   2.4091 4.835262 3.407281 
1 1 1   22   32   17 o   13.763   3.8055   1.4984   1.0787   1.0015   2.4084   1.9016   1.9538   13.390   5.5341   14.136   5.2249 -0.7461386 7.610929 
1 1 1   22   32   18 o   22.236   3.3044   5.8339   1.0994   1.9292   2.2948   9.4249   2.1105   14.542   5.5898   29.929   3.5258 -15.38691 6.608831 
1 1 1   22   32   19 o   34.377   2.2852   12.388   1.1096   11.916   2.2426   12.850   2.1965   33.681   3.3291   35.073   3.1313 -1.392132 4.570316 
1 1 1   22   32   20 o   17.383   3.9370   3.3889   1.1910   1.5759   2.5805   4.9428   2.2118   14.263   5.7853   20.503   5.3412 -6.240191 7.873918 
1 1 1   22   32   21 f   28.062   3.3678   9.2648   1.1929   6.9765   2.8201   10.942   2.0675   23.897   5.9228   32.226   3.2077 -8.328850 6.735678 
1 1 1   22   32   22 o   14.455   3.9017   1.9653   1.1671   0.6789   2.6204   2.9983   2.1043   12.895   5.5662   16.016   5.4689 -3.121052 7.803301 
1 1 1   22   32   23 o   15.648   4.1980   1.9839   1.5076   4.5773   2.6051  -1.5790   3.5789   18.928   6.0788   12.368   5.7916 6.560094 8.396042 
1 1 1   22   32   24 o   12.150   3.8008   0.2544   1.2903   0.7557   2.6419  -0.2243   2.5221   12.791   5.5561   11.509   5.1880 1.281854 7.601689 
1 1 1   22   32   25 o   21.252   3.8572   5.6897   1.1614   4.9183   2.1504   6.5956   2.5252   19.761   5.3217   22.743   5.5849 -2.981615 7.714387 
1 1 1   22   32   26 f   32.054   3.1818   12.121   1.3644   10.024   2.8539   14.042   2.6143   28.513   5.1970   35.595   3.6723 -7.081751 6.363542 
1 1 1   22   33    0 o   44.896   3.2601   20.869   2.0494   21.599   3.8461   20.036   4.3868   45.862   4.1932   43.931   4.9929 1.931156 6.520109 
1 1 1   22   33    1 o   22.085   3.5050   6.2488   0.3286   2.9460   3.5144   6.5894   0.3625   18.509   6.9742   25.660   0.7063 -7.150589 7.009903 
1 1 1   22   33    2 o   15.263   2.2088   2.4438   0.4303   2.2641   1.1397   2.5528   0.6912   14.609   3.8472   15.917   2.1712 -1.308224 4.417595 
1 1 1   22   33    3 o   41.319   1.2948   17.102   0.7209   17.541   1.7695   16.801   1.2165   41.725   2.1204   40.913   1.4867 0.8122673 2.589649 
1 1 1   22   33    4 o   29.847   1.6399   9.1132   0.6277   8.5064   1.6404   9.4894   1.0168   28.962   2.8321   30.731   1.6544 -1.768919 3.279885 
1 1 1   22   33    5 o   16.873   2.5726   2.9859   0.5824   2.8662   1.4223   3.0689   0.9861   16.356   4.2936   17.390   2.8352 -1.034662 5.145225 
1 1 1   22   33    6 o   34.397   1.6422   11.930   0.7933   12.297   1.7172   11.615   1.4746   34.866   2.4626   33.928   2.1730 0.9375343 3.284322 
1 1 1   22   33    7 o   14.790   3.4817   1.5802   1.0180   3.4283   1.5514  -1.9476   2.9614   17.828   4.3772   11.753   5.4156 6.075480 6.963351 
1 1 1   22   33    8 o   44.454   1.4741   20.007   0.8944   19.569   2.0951   20.334   1.5606   43.964   2.3828   44.944   1.7361 -0.9808502 2.948166 
1 1 1   22   33    9 o   22.225   2.8718   5.1517   0.8637   8.4326   2.0152   2.6911   1.5114   28.631   3.5193   15.819   4.5391 12.81189 5.743609 
1 1 1   22   33   10 o   17.736   3.5854   3.0619   1.1650   5.5173   1.8524  -1.0998   3.1396   22.663   4.2438   12.808   5.7802 9.854800 7.170854 
1 1 1   22   33   11 o   20.899   3.1765   4.9125   0.8975   3.3976   2.1412   6.0058   1.5452   17.629   5.4903   24.170   3.1966 -6.541151 6.353033 
1 1 1   22   33   12 o   37.757   1.9755   14.644   1.0276   13.965   2.3224   15.182   1.8432   36.858   3.1505   38.655   2.3841 -1.797340 3.950935 
1 1 1   22   33   13 o   13.799   3.9429   0.6271   1.2926   2.3194   2.1381  -1.9599   3.2686   15.341   5.4871   12.257   5.6638 3.083694 7.885850 
1 1 1   22   33   14 o   46.148   1.9103   21.603   1.2287   23.842   2.7986   19.851   2.1903   48.178   2.9044   44.119   2.4823 4.058727 3.820693 
1 1 1   22   33   15 o   61.230   1.5286   37.910   1.3167   41.469   2.8570   34.867   2.4422   63.849   2.2373   58.612   2.0834 5.236450 3.057118 
1 1 1   22   33   16 o   13.523   3.9759   0.8957   1.1994   1.4776   1.8493  -0.1782   3.4130   13.150   5.0286   13.895   6.1598 -0.7444944 7.951714 
1 1 1   22   33   17 o   21.585   3.7044   5.3734   1.1147   5.2593   2.4146   5.4712   2.0705   21.190   5.6087   21.979   4.8407 -0.7892342 7.408811 
1 1 1   22   33   18 o   26.790   3.1904   7.9067   1.1631   8.0517   2.5774   7.7875   2.1197   26.593   5.0292   26.988   3.9271 -0.3949413 6.380849 
1 1 1   22   33   19 o   17.891   3.7268   3.6353   1.0723   1.9261   2.0705   5.4712   2.2241   14.132   5.3450   21.651   5.1950 -7.518647 7.453668 
1 1 1   22   33   20 o   17.746   3.6107   3.6842   0.9664   2.7924   2.4607   4.2609   1.5913   16.017   5.8707   19.474   4.2051 -3.456995 7.221409 
1 1 1   22   33   21 o   15.828   3.8005   2.8756   1.0253   2.2180   1.9968   3.5697   2.1074   14.409   5.2878   17.247   5.4602 -2.837996 7.600954 
1 1 1   22   33   22 o   42.893   2.2636   19.526   1.3377   19.931   3.0843   19.215   2.3624   42.953   3.5903   42.833   2.7577 0.1207314 4.527107 
1 1 1   22   33   23 o   15.150   4.1113   2.5023   1.2530   3.7355   2.6880   1.4254   2.3470   17.104   6.1489   13.197   5.4592 3.907563 8.222634 
1 1 1   22   33   24 o   14.603   4.4837   1.5070   1.6683   1.6527   2.7587   1.2841   4.2209   14.028   5.8678   15.178   6.7810 -1.149884 8.967325 
1 1 1   22   33   25 o   26.301   3.2207   8.1278   1.1655   7.1178   2.2917   9.1730   2.3716   24.214   4.9034   28.387   4.1773 -4.172594 6.441468 
1 1 1   22   33   26 o   17.488   3.9173   4.0179   1.1728   2.4576   2.6542   5.2531   2.1012   14.645   5.8974   20.330   5.1577 -5.684545 7.834628 
1 1 1   22   34    0 o   27.972   4.1600   8.8546   1.5025   10.257   2.4484   6.6263   3.8891   31.607   3.8731   24.337   7.3636 7.270498 8.320073 
1 1 1   22   34    1 f   54.827   2.9748   31.206   2.1761   32.026   3.6833   30.023   5.3176   56.044   3.2861   53.609   4.9597 2.435619 5.949506 
1 1 1   22   34    2 o   12.408   2.5045   1.5873   0.2938  -1.0967   2.2487   1.9907   0.3379   10.726   4.8634   14.090   1.1991 -3.364045 5.009085 
1 1 1   22   34    3 o   11.884   3.6480  -0.0488   1.0768  -0.0768   1.7818  -0.0061   2.7218   10.635   4.5904   13.133   5.6710 -2.497687 7.296061 
1 1 1   22   34    4 o   31.560   1.4172   9.8892   0.6047   10.915   1.5053   9.2006   1.0107   32.869   2.2898   30.250   1.6706 2.619238 2.834422 
1 1 1   22   34    5 o   32.675   1.5288   10.647   0.6748   11.548   1.6742   10.039   1.1305   33.768   2.4790   31.581   1.7899 2.187796 3.057615 
1 1 1   22   34    6 o   43.645   1.4419   18.704   0.8477   22.226   2.1688   16.444   1.3916   46.869   2.3137   40.420   1.7214 6.449131 2.883837 
1 1 1   22   34    7 o   28.515   1.9887   8.1907   0.7838   9.0132   1.8371   7.5786   1.3670   29.697   3.0930   27.333   2.5007 2.363539 3.977471 
1 1 1   22   34    8 o   30.303   2.0090   9.1241   0.8175   10.703   2.0982   8.1162   1.3394   32.307   3.2472   28.299   2.3665 4.008745 4.018046 
1 1 1   22   34    9 o   22.937   2.4787   5.3845   0.7852   5.8184   1.8340   5.0596   1.3732   23.658   3.8761   22.216   3.0906 1.441881 4.957394 
1 1 1   22   34   10 o   16.312   3.3890   2.8768   0.8249   3.1642   1.8340   2.6419   1.4991   17.009   5.0386   15.615   4.5337 1.393754 6.778058 
1 1 1   22   34   11 o   20.613   3.1742   4.6402   0.9024   3.9659   2.0244   5.1825   1.6282   18.879   5.1991   22.346   3.6430 -3.467056 6.348434 
1 1 1   22   34   12 o   30.198   2.3867   9.4117   0.9928   9.6246   2.2979   9.2498   1.7480   30.368   3.7833   30.028   2.9105 0.3398247 4.773355 
1 1 1   22   34   13 o   51.412   1.7557   26.844   1.2637   28.453   2.7986   25.519   2.3040   52.739   2.6533   50.086   2.3001 2.652863 3.511417 
1 1 1   22   34   14 o   33.595   2.5012   11.878   1.0925   11.290   2.7863   12.257   1.7971   32.582   4.2759   34.608   2.5964 -2.025944 5.002435 
1 1 1   22   34   15 o   19.207   3.6103   3.8939   1.0435   7.1332   2.5436   1.6404   1.7695   25.067   5.2433   13.346   4.9645 11.72096 7.220682 
1 1 1   22   34   16 o   24.946   2.8840   6.7310   0.9893   7.8367   2.0552   5.7047   1.9077   27.195   3.7785   22.697   4.3580 4.498289 5.767969 
1 1 1   22   34   17 o   24.968   3.3975   7.1745   1.1257   5.6678   2.5651   8.3528   2.0060   21.823   5.7830   28.113   3.5678 -6.289284 6.795051 
1 1 1   22   34   18 o   11.190   3.3995   0.3170   0.9295   0.0461   2.3470   0.4946   1.5391   11.822   5.1856   10.557   4.3972 1.265471 6.799003 
1 1 1   22   34   19 o   27.994   2.6681   8.3816   1.0554   8.9211   2.1627   7.8674   2.0613   28.888   3.7432   27.100   3.8031 1.787825 5.336222 
1 1 1   22   34   20 o   19.157   3.9066   4.4057   1.1138   5.5296   2.4668   3.4806   2.0306   21.221   5.6929   17.092   5.3513 4.129282 7.813218 
1 1 1   22   34   21 o   20.993   3.7226   5.3795   1.2549   2.3869   2.6849   8.0056   2.3562   15.235   6.0029   26.751   4.4040 -11.51605 7.445109 
1 1 1   22   34   22 o   21.245   4.1077   5.8406   1.2897   4.8937   2.7525   6.6755   2.4269   19.217   6.2547   23.273   5.3266 -4.055763 8.215450 
1 1 1   22   34   23 o   20.045   4.2906   5.1501   1.3080   6.5096   2.9645   4.0765   2.3409   22.131   6.3591   17.958   5.7618 4.173702 8.581207 
1 1 1   22   34   24 o   38.758   2.3163   16.344   1.2401   15.741   2.7740   16.831   2.2426   37.716   3.6775   39.800   2.8173 -2.084511 4.632617 
1 1 1   22   34   25 o   10.357   3.4912  -1.2960   1.1861  -1.4684   1.8033  -0.9646   3.4652   8.4928   4.0082   12.221   5.7175 -3.728044 6.982495 
1 1 1   22   35    0 o   23.407   5.3038   6.0115   2.0309   4.1963   3.9383   7.9442   4.1933   20.510   7.4359   26.303   7.5648 -5.793383 10.60753 
1 1 1   22   35    1 o   23.646   5.1965   6.2726   1.9507   7.2376   3.5267   5.0780   4.3653   25.279   6.8184   22.013   7.8436 3.265940 10.39296 
1 1 1   22   35    2 o   40.585   3.5677   17.389   2.0382   19.415   4.1073   15.394   4.0458   43.046   4.7708   38.124   5.3061 4.921692 7.135469 
1 1 1   22   35    3 o   15.240   3.7639   1.4298   0.4830   5.0381   3.4314   0.8387   0.5622   21.397   6.9836   9.0840   2.8100 12.31283 7.527734 
1 1 1   22   35    4 o   60.167   1.3079   36.797   1.0856   33.856   2.4146   39.199   1.9722   57.902   2.0851   62.433   1.5795 -4.530724 2.615767 
1 1 1   22   35    5 o   24.828   2.1329   6.4428   0.6891   5.6218   1.7080   6.9980   1.1551   23.349   3.6576   26.307   2.1954 -2.957220 4.265862 
1 1 1   22   35    6 o   11.429   3.1085   0.9588   0.6589   1.2718   1.7756   0.7741   1.0476   12.823   4.9205   10.034   3.7999 2.789136 6.216944 
1 1 1   22   35    7 o   13.513   3.7413   1.2802   1.0522   1.8371   2.0521   0.6943   2.1596   14.376   5.3465   12.649   5.2349 1.727158 7.482654 
1 1 1   22   35    8 o   11.632   3.6606  -0.4658   1.1531   0.0461   1.8586  -1.3025   3.0382   10.922   4.7010   12.341   5.6127 -1.418810 7.321286 
1 1 1   22   35    9 o   21.615   2.9484   4.8945   0.8729   7.4189   2.0275   2.9860   1.5329   26.700   3.7968   16.531   4.5118 10.16972 5.896767 
1 1 1   22   35   10 o   28.682   2.4676   8.6180   0.9582   7.8766   2.2241   9.1791   1.6835   27.411   4.0569   29.952   2.8102 -2.540720 4.935194 
1 1 1   22   35   11 o   33.008   2.0394   11.176   0.9134   11.197   2.1842   11.161   1.5698   32.899   3.3196   33.117   2.3701 -0.2182083 4.078826 
1 1 1   22   35   12 o   23.100   2.6437   5.7097   0.8297   4.8107   1.7019   6.5649   1.6189   21.007   4.1992   25.193   3.2131 -4.186148 5.287461 
1 1 1   22   35   13 o   17.825   3.4147   3.5666   0.8832   3.1488   1.9753   3.9045   1.5974   16.843   5.2789   18.808   4.3330 -1.965271 6.829497 
1 1 1   22   35   14 o   11.340   3.7556  -2.3625   1.4525  -3.7571   2.5405  -0.5007   3.3915   9.1496   4.4366   13.531   6.0610 -4.381595 7.511255 
1 1 1   22   35   15 o   53.381   1.7275   28.829   1.2819   33.009   2.9706   25.657   2.2548   56.640   2.6224   50.123   2.2493 6.517296 3.454901 
1 1 1   22   35   16 o   18.531   3.2568   3.8424   0.8338   4.4052   1.9507   3.4222   1.4561   19.568   4.9725   17.493   4.2072 2.074768 6.513556 
1 1 1   22   35   17 o   13.311   3.5783   1.4094   0.9909   2.6327   1.9354   0.1260   2.0306   15.417   5.2447   11.205   4.8692 4.211708 7.156566 
1 1 1   22   35   18 o   30.146   3.3731   10.409   1.3291   8.5432   2.9706   11.919   2.4054   26.806   5.7107   33.486   3.5916 -6.680204 6.746192 
1 1 1   22   35   19 o   13.239   3.7038   1.5263   1.0253   1.4807   2.1842   1.5667   1.9323   13.352   5.3610   13.126   5.1119 0.2260523 7.407560 
1 1 1   22   35   20 o   13.230   3.9020   1.0404   1.2503  -0.0614   2.7003   1.9907   2.3286   12.186   5.4345   14.275   5.6009 -2.089571 7.804089 
1 1 1   22   35   21 o   20.489   3.5195   5.2234   1.1659   1.9692   2.6143   7.8428   2.1043   14.362   5.8242   26.616   3.9531 -12.25374 7.039032 
1 1 1   22   35   22 o   22.417   4.1828   6.3899   1.3332   7.3882   2.9676   5.5757   2.4207   23.808   6.1795   21.027   5.6390 2.781586 8.365687 
1 1 1   22   35   23 o   27.964   3.2491   8.9780   1.1710   10.196   3.0167   8.2053   1.9139   28.554   5.4779   27.374   3.4957 1.179819 6.498257 
1 1 1   22   35   24 o   11.540   3.5585  -0.4995   1.1609   2.5620   2.6081  -2.9553   2.0920   14.929   5.9056   8.1505   3.9718 6.778502 7.117003 
1 1 1   22   36    0 o   24.197   5.3993   6.6716   2.0647   5.4436   3.8461   8.0947   4.4575   22.131   7.3936   26.263   7.8706 -4.132465 10.79869 
1 1 1   22   36    1 o   30.717   4.4163   10.605   1.7420   11.164   2.8385   9.7167   4.5097   32.706   4.3395   28.728   7.6932 3.978189 8.832679 
1 1 1   22   36    2 o   23.627   4.2920   6.3435   1.5085   8.5248   2.8907   3.9629   3.1549   27.874   5.3773   19.380   6.6911 8.493582 8.584042 
1 1 1   22   36    3 o   23.457   4.8894   5.9173   1.5643   4.7524   2.3716   8.1746   4.5957   20.666   5.5991   26.247   8.0172 -5.580177 9.778848 
1 1 1   22   36    4 o   15.362   4.2988   1.2745   1.4877   3.0659   2.7433  -0.8479   3.2502   17.462   6.2183   13.263   5.9373 4.199243 8.597615 
1 1 1   22   36    5 o   11.121   2.8079   0.9250   0.5308   2.1381   1.4746   0.2427   0.8294   14.290   4.5718   7.9518   3.2614 6.338328 5.615878 
1 1 1   22   36    6 o   37.974   1.5696   14.671   0.8232   14.186   1.8586   15.056   1.4776   37.344   2.4885   38.605   1.9138 -1.261459 3.139263 
1 1 1   22   36    7 o   27.322   2.2293   7.8667   0.7669   6.9304   2.0152   8.4418   1.2380   25.777   3.9090   28.868   2.1442 -3.091900 4.458514 
1 1 1   22   36    8 o   14.767   3.4595   2.0389   0.7910   3.6895   2.1903   1.1059   1.2380   18.241   5.5275   11.294   4.1618 6.947195 6.919057 
1 1 1   22   36    9 o   16.331   3.4267   2.6823   0.8337   4.6326   2.1596   1.4561   1.3578   20.298   5.2731   12.365   4.3777 7.933321 6.853434 
1 1 1   22   36   10 o   22.594   3.1438   5.8652   0.8606   4.3162   2.3685   6.7492   1.3517   19.495   5.7110   25.693   2.6305 -6.197630 6.287697 
1 1 1   22   36   11 o   28.383   2.5074   8.6334   0.9489   6.9611   2.1596   9.9441   1.6927   25.620   4.2147   31.145   2.7174 -5.524691 5.014752 
1 1 1   22   36   12 o   22.972   2.4194   5.4556   0.7793   6.1655   1.7326   4.8753   1.4162   24.278   3.5683   21.666   3.2683 2.612347 4.838809 
1 1 1   22   36   13 o   33.339   2.0921   11.548   0.9670   11.007   2.1412   11.993   1.7633   32.491   3.2950   34.188   2.5789 -1.696091 4.184227 
1 1 1   22   36   14 o   29.649   2.4529   8.9927   0.9992   11.333   2.4453   7.3759   1.6896   32.705   3.7384   26.593   3.1767 6.111774 4.905856 
1 1 1   22   36   15 o   30.020   2.8356   10.133   1.0763   7.5663   2.4545   12.137   1.9169   25.806   4.9321   34.235   2.7997 -8.428843 5.671287 
1 1 1   22   36   16 o   11.699   3.5732   0.1896   1.0939  -0.5253   2.3716   0.8018   2.0306   11.226   5.0472   12.172   5.0592 -0.9460945 7.146348 
1 1 1   22   36   17 o   16.402   3.7255   3.0759   0.9779   2.7709   1.8708   3.4099   2.0490   15.678   5.1566   17.125   5.3783 -1.447168 7.450938 
1 1 1   22   36   18 o   11.401   3.5108  -0.2413   1.1320  -2.0552   2.5928   1.1643   2.0091   10.241   4.8252   12.560   5.1011 -2.319610 7.021648 
1 1 1   22   36   19 o   13.291   3.8671   1.3123   1.1643   1.8432   2.5221   0.8571   2.1627   14.278   5.7491   12.304   5.1735 1.973490 7.734152 
1 1 1   22   36   20 o   23.594   3.6508   6.6667   1.2443   10.202   2.7310   3.7079   2.2856   29.920   4.5638   17.267   5.6995 12.65265 7.301585 
1 1 1   22   36   21 o   22.310   3.9498   6.3381   1.2742   4.7647   2.6604   7.7844   2.4453   19.082   6.1444   25.538   4.9647 -6.456408 7.899522 
1 1 1   22   36   22 o   10.745   3.3837  -0.5930   1.0714  -2.3255   1.9692   1.4746   2.3501   8.2926   3.9965   13.197   5.4612 -4.903962 6.767323 
1 1 1   22   36   23 o   18.636   4.0711   4.2529   1.3442   7.9165   2.9276   1.1428   2.4852   24.426   6.0228   12.845   5.4791 11.58153 8.142213 
1 1 1   22   36   24 o   14.083   4.4476   1.3906   1.7245   1.2564   2.8262   1.6005   4.4237   13.216   5.7438   14.950   6.7923 -1.734206 8.895288 
1 1 1   22   37    0 o   20.087   5.3413   3.9548   2.0885   4.8384   3.8584   2.9123   4.5527   21.030   7.3861   19.144   7.7176 1.886818 10.68253 
1 1 1   22   37    1 f   23.225   5.2460   6.2412   1.9600   5.1640   3.8461   7.3605   3.9967   21.488   7.3907   24.961   7.4471 -3.473600 10.49202 
1 1 1   22   37    2 o   25.665   4.4271   7.4487   1.5800   9.1638   3.5635   6.0826   2.8385   28.234   6.4493   23.097   6.0665 5.137659 8.854185 
1 1 1   22   37    3 o   15.278   4.6502  -0.1429   1.9253   2.2333   3.5021  -3.0443   4.2762   17.018   6.8068   13.537   6.3376 3.480564 9.300399 
1 1 1   22   37    4 f   36.986   3.6009   14.607   1.8637   18.054   4.0243   11.634   3.4714   41.129   4.8924   32.843   5.2848 8.285751 7.201705 
1 1 1   22   37    5 o   10.656   3.4184  -0.4763   0.9017   0.0031   1.2626  -1.6742   3.1549   9.0406   3.8824   12.271   5.6274 -3.230101 6.836748 
1 1 1   22   37    6 o   13.394   2.9201   1.8505   0.5774   1.8524   1.5729   1.8493   0.9124   13.655   4.7234   13.133   3.4348 0.5225887 5.840254 
1 1 1   22   37    7 f   27.813   1.9139   7.7638   0.7278   8.9272   1.7787   6.9581   1.2319   29.470   3.0178   26.157   2.3548 3.312988 3.827843 
1 1 1   22   37    8 o   29.905   2.0146   9.1136   0.8206   9.5877   1.9753   8.7767   1.4039   30.454   3.2431   29.357   2.3911 1.096607 4.029278 
1 1 1   22   37    9 o   11.201   3.2360   0.6405   0.7942   1.0045   1.8340   0.3625   1.4008   12.317   4.9262   10.085   4.1975 2.232447 6.471969 
1 1 1   22   37   10 f   16.012   3.5308   2.5445   1.0059  -0.1413   2.8508   4.0090   1.5544   12.916   5.6899   19.108   4.1824 -6.191596 7.061642 
1 1 1   22   37   11 o   11.967   3.8506  -1.0757   1.3947  -1.8155   2.4883  -0.1321   3.1734   10.430   4.8663   13.503   5.9687 -3.072773 7.701106 
1 1 1   22   37   12 o   14.992   4.2813   1.4454   1.4647   2.7249   2.5590  -0.2673   3.4253   16.242   5.9836   13.742   6.1250 2.499184 8.562648 
1 1 1   22   37   13 o   20.832   3.5616   4.9793   1.0337   4.9613   2.2149   4.9951   1.9384   20.660   5.3274   21.004   4.7285 -0.3433418 7.123255 
1 1 1   22   37   14 f   15.691   3.2512   2.6541   0.8362   4.2916   1.7295   1.1213   1.6189   19.471   4.5237   11.911   4.6708 7.559724 6.502329 
1 1 1   22   37   15 o   17.395   3.5094   3.3805   1.0604   0.6144   2.5866   5.3023   1.7971   12.991   5.5671   21.799   4.2744 -8.808359 7.018732 
1 1 1   22   37   16 o   13.023   3.8320   1.0264   1.1193   1.4807   2.7402   0.7127   1.8924   14.322   5.9101   11.724   4.8792 2.598010 7.663962 
1 1 1   22   37   17 o   14.348   4.3357   1.1947   1.4852   1.6927   2.3101   0.2980   4.1595   13.866   5.5350   14.830   6.6751 -0.9643259 8.671357 
1 1 1   22   37   18 o   15.941   3.8756   2.6765   1.1735   0.6113   2.3531   4.7309   2.3409   12.317   5.2952   19.564   5.6604 -7.246716 7.751113 
1 1 1   22   37   19 o   15.025   3.8683   2.4924   1.0905   1.6466   2.6327   3.0904   1.8616   13.993   5.7849   16.056   5.1369 -2.063032 7.736505 
1 1 1   22   37   20 o   13.574   3.9183   1.1907   1.2934   2.8078   2.3132  -0.8602   2.9338   15.453   5.6894   11.694   5.3893 3.758475 7.836686 
1 1 1   22   37   21 o   13.037   3.4559   1.5126   0.9413  -0.1720   2.4392   2.5713   1.5329   11.343   5.1082   14.731   4.6562 -3.387918 6.911834 
1 1 1   22   37   22 o   15.217   3.9330   2.7108   1.1278   3.9690   2.4023   1.5974   2.1258   17.399   5.8433   13.036   5.2660 4.363656 7.866042 
1 1 1   22   37   23 o   14.400   4.4678   1.4700   1.7922   2.6112   3.1580  -0.0276   4.1441   15.161   6.3059   13.639   6.3310 1.521701 8.935660 
1 1 1   22   38    0 o   17.672   5.1207   1.9858   2.0825   3.2502   3.8339   0.4823   4.5588   18.686   7.2162   16.657   7.2673 2.028425 10.24147 
1 1 1   22   38    1 o   24.727   4.7670   6.7794   1.5562   5.8122   2.3685   8.6323   4.5373   22.814   5.2895   26.640   7.9322 -3.826283 9.534098 
1 1 1   22   38    2 o   19.549   4.1289   3.9270   1.4343   7.0472   2.7679   0.5714   2.9768   24.991   5.6671   14.107   6.0064 10.88400 8.257886 
1 1 1   22   38    3 o   43.485   3.4359   20.579   1.9568   22.177   3.3147   18.275   4.7770   46.228   3.5852   40.743   5.8624 5.484989 6.871733 
1 1 1   22   38    4 o   20.376   4.5914   3.6557   1.8086   8.9364   3.8093  -1.1182   3.4437   27.459   6.9314   13.292   6.0232 14.16664 9.182711 
1 1 1   22   38    5 o   41.023   4.0205   18.538   2.3297   17.305   4.5957   19.805   4.7247   39.557   5.8090   42.489   5.5599 -2.932800 8.040991 
1 1 1   22   38    6 o   16.074   2.7149   2.6407   0.5765   3.9229   1.5483   1.8801   0.9185   18.933   4.1998   13.215   3.4417 5.718018 5.429881 
1 1 1   22   38    7 o   15.854   3.9528   2.0953   1.2137   3.6403   1.8278  -0.9585   3.6127   18.042   4.9277   13.665   6.1819 4.377153 7.905556 
1 1 1   22   38    8 o   16.601   3.9882   2.5062   1.2911   4.4759   2.1473  -0.4639   3.2379   19.840   5.3066   13.361   5.9552 6.478761 7.976440 
1 1 1   22   38    9 o   31.755   2.0693   10.121   0.8672   11.790   2.3009   9.1115   1.3916   33.621   3.4219   29.889   2.3280 3.731804 4.138692 
1 1 1   22   38   10 o   45.159   1.7027   20.863   1.0859   20.721   2.2333   20.997   2.1135   44.977   2.4827   45.340   2.3307 -0.3628731 3.405343 
1 1 1   22   38   11 o   32.326   2.2698   10.896   1.0298   11.016   2.2211   10.792   1.9200   32.398   3.4278   32.254   2.9764 0.1435394 4.539678 
1 1 1   22   38   12 o   15.455   4.1948   1.8306   1.3954   3.4161   2.2579  -0.7342   3.6526   17.276   5.6649   13.634   6.1882 3.642674 8.389590 
1 1 1   22   38   13 o   24.000   3.2666   6.4738   1.0567   6.8475   2.3501   6.1686   1.9200   24.430   4.9824   23.571   4.2260 0.8592224 6.533286 
1 1 1   22   38   14 o   13.987   4.0687   0.8205   1.3459   2.3194   2.0214  -2.1658   4.0274   14.847   5.3327   13.127   6.1465 1.720017 8.137383 
1 1 1   22   38   15 o   14.423   3.7232   2.1040   1.0024   1.4592   2.3501   2.5835   1.7480   13.679   5.5323   15.168   4.9843 -1.489502 7.446449 
1 1 1   22   38   16 o   19.152   3.5296   4.4044   1.0870   1.7572   2.7955   6.0887   1.7787   14.565   5.9829   23.738   3.7464 -9.173608 7.059103 
1 1 1   22   38   17 o   12.599   3.7167   0.7683   1.1497  -0.6083   2.6880   1.7971   2.0091   11.624   5.2848   13.573   5.2275 -1.948603 7.433436 
1 1 1   22   38   18 o   17.778   3.3274   3.5280   1.0140   6.8352   2.1412   0.5530   1.9261   24.242   4.5833   11.314   4.8249 12.92729 6.654771 
1 1 1   22   38   19 o   12.789   3.7369   0.8827   1.1819  -0.9339   2.7433   2.2579   2.0767   11.273   5.2013   14.305   5.3669 -3.032412 7.473754 
1 1 1   22   38   20 o   32.094   2.7374   11.376   1.2336   13.569   2.6511   9.4679   2.3071   35.045   3.7824   29.143   3.9582 5.902437 5.474892 
1 1 1   22   38   21 o   18.644   4.4051   4.6854   1.3376   5.0872   3.2563   4.4052   2.2702   18.890   6.7701   18.398   5.6379 0.4924812 8.810229 
1 1 1   22   38   22 o   9.7795   3.3569  -2.5135   1.2683  -1.2288   1.8493  -5.3176   4.0366   8.8231   4.1373   10.736   5.2876 -1.912780 6.713850 
1 1 1   22   39    0 o   18.421   5.2959   2.7205   2.1472   2.7402   3.9598   2.6972   4.6909   18.055   7.2311   18.787   7.7392 -0.7316055 10.59173 
1 1 1   22   39    1 o   21.540   5.3330   5.2930   2.0330   6.1440   3.6895   4.2486   4.5281   22.747   7.2270   20.333   7.8444 2.414621 10.66607 
1 1 1   22   39    2 o   24.974   5.2306   7.0417   2.1162   2.7709   3.7110   12.709   4.9244   17.779   7.0408   32.168   7.7373 -14.38893 10.46128 
1 1 1   22   39    3 o   18.255   5.2439   2.7161   2.1146   2.3040   4.0458   3.1672   4.4298   17.572   7.2044   18.938   7.6218 -1.365919 10.48781 
1 1 1   22   39    4 o   22.444   5.0964   5.9714   1.8367   7.2008   3.9199   4.8875   3.4560   24.296   7.4009   20.592   7.0086 3.704176 10.19282 
1 1 1   22   39    5 o   22.608   5.3827   6.1144   2.0398   6.6447   3.4867   5.3668   4.9152   23.512   6.9425   21.705   8.2276 1.807167 10.76532 
1 1 1   22   39    6 o   12.122   2.9032   1.2510   0.5040  -0.3072   2.3869   1.6681   0.6390   11.707   5.1755   12.536   2.6323 -0.8287716 5.806479 
1 1 1   22   39    7 o   30.383   1.7502   9.5214   0.7187   8.9426   1.6957   9.9471   1.2472   29.456   2.8784   31.310   1.9917 -1.854082 3.500343 
1 1 1   22   39    8 o   10.839   3.1386   0.5989   0.7249   0.0952   2.0306   0.8786   1.1274   11.288   4.8866   10.391   3.9400 0.8969545 6.277131 
1 1 1   22   39    9 o   18.963   3.1996   4.1008   0.8628   2.8631   2.0736   4.9828   1.4776   16.120   5.4288   21.807   3.3880 -5.687027 6.399255 
1 1 1   22   39   10 o   12.986   3.5966   1.2557   0.9439   0.3256   2.6327   1.7756   1.4715   12.822   5.5576   13.151   4.5668 -0.3289213 7.193185 
1 1 1   22   39   11 o   15.852   3.4251   2.6906   0.8262   4.1533   2.0337   1.6896   1.3916   18.890   5.2148   12.813   4.4419 6.077413 6.850188 
1 1 1   22   39   12 o   29.187   2.5144   9.0125   1.0299   9.4095   2.2426   8.6753   1.9046   29.671   3.7790   28.703   3.3179 0.9686241 5.028840 
1 1 1   22   39   13 o   22.899   3.3730   5.8033   1.0067   6.4328   2.6296   5.4129   1.6312   23.223   5.6970   22.576   3.6128 0.6478233 6.745964 
1 1 1   22   39   14 o   18.763   3.8425   4.2203   1.0961   3.4867   2.4299   4.8230   1.9968   17.209   5.8768   20.318   4.9521 -3.109041 7.685076 
1 1 1   22   39   15 o   21.975   3.6821   5.7536   1.1265   6.3498   2.3624   5.2101   2.1535   23.070   5.2383   20.880   5.1760 2.190088 7.364210 
1 1 1   22   39   16 o   16.408   4.6122   2.4844   1.7335   4.2793   2.9706  -0.0307   4.1626   18.380   6.4783   14.437   6.5668 3.943306 9.224495 
1 1 1   22   39   17 o   24.190   3.6581   6.9562   1.1813   7.3329   2.9184   6.7000   1.9845   23.817   6.0999   24.563   4.0396 -0.7463074 7.316279 
1 1 1   22   39   18 f   19.202   4.0326   4.6776   1.1724   5.3791   2.5068   4.0612   2.2026   20.440   5.8394   17.964   5.5633 2.476906 8.065231 
1 1 1   22   39   19 o   19.697   4.6004   5.1173   1.7554   7.5755   2.9430   1.4838   4.3499   24.010   6.1114   15.383   6.8781 8.627362 9.200895 
1 1 1   22   39   20 o   16.932   3.9121   3.6467   1.1005   2.8078   2.2180   4.4728   2.1842   15.213   5.5740   18.650   5.4909 -3.436866 7.824283 
1 1 1   22   39   21 o   15.048   3.9765   2.4617   1.2619   0.4209   2.7679   4.1718   2.3194   12.351   5.5055   17.745   5.7395 -5.393517 7.953094 
1 1 1   22   40    0 o   13.407   4.4275  -2.5158   2.0425  -2.6481   3.7355  -2.3562   4.5066   12.611   5.9074   14.203   6.5964 -1.592498 8.854947 
1 1 1   22   40    1 o   31.932   5.2822   12.231   2.2890   10.070   3.9291   15.246   5.4835   28.982   6.8737   34.882   8.0225 -5.900126 10.56450 
1 1 1   22   40    2 o   23.698   5.1590   6.5283   1.8482   4.2916   3.0751   9.8980   4.6326   19.429   6.6110   27.966   7.9219 -8.536903 10.31806 
1 1 1   22   40    3 o   31.725   4.6624   11.711   1.9577   11.339   3.2686   12.266   4.8814   32.224   5.0717   31.225   7.8250 0.9989910 9.324813 
1 1 1   22   40    4 o   19.232   5.4478   3.5571   2.2007   2.8293   3.8769   4.5128   5.0903   17.811   7.1460   20.653   8.2249 -2.842266 10.89557 
1 1 1   22   40    5 o   19.274   5.2093   3.5203   2.1343   5.7385   3.7233   0.5407   5.0012   21.721   7.2745   16.827   7.4585 4.893076 10.41864 
1 1 1   22   40    6 o   15.858   4.9461  -0.1496   2.2729   2.2149   4.0028  -3.2563   5.2593   17.096   7.1044   14.619   6.8835 2.477025 9.892212 
1 1 1   22   40    7 o   14.555   2.7125   2.1791   0.5237   3.1672   1.4684   1.6312   0.8141   16.831   4.3365   12.280   3.2596 4.550375 5.424956 
1 1 1   22   40    8 o   18.824   2.7819   4.1098   0.7274   2.1197   1.6282   5.7170   1.3148   14.133   4.8105   23.515   2.7957 -9.382054 5.563891 
1 1 1   22   40    9 o   32.925   1.9869   11.123   0.9068   14.908   2.0275   8.0609   1.6404   38.002   2.6677   27.848   2.9454 10.15364 3.973880 
1 1 1   22   40   10 o   32.302   2.2803   10.907   0.9851   11.219   2.4453   10.697   1.6497   32.403   3.7733   32.201   2.5615 0.2014885 4.560597 
1 1 1   22   40   11 o   13.798   3.8490   1.6125   1.0683   1.9354   2.6081   1.3885   1.8094   14.841   5.8946   12.756   4.9510 2.085330 7.697946 
1 1 1   22   40   12 f   34.180   2.4063   12.432   1.0919   11.895   2.6788   12.801   1.8432   33.174   4.0374   35.185   2.6193 -2.010872 4.812660 
1 1 1   22   40   13 o   26.357   2.8653   7.5743   1.0655   7.7169   2.2272   7.4434   2.0429   26.513   4.2002   26.201   3.8984 0.3117599 5.730536 
1 1 1   22   40   14 o   13.229   3.5000   1.0261   1.0634  -1.9507   2.6511   3.0198   1.7756   10.414   4.8987   16.044   5.0002 -5.630473 6.999952 
1 1 1   22   40   15 o   18.944   3.8531   4.4443   1.1383   3.0566   2.7095   5.4497   1.9630   16.283   6.1260   21.605   4.6751 -5.322119 7.706172 
1 1 1   22   40   16 o   13.613   3.7100   1.7161   1.0667   0.4854   2.2395   2.8355   2.0367   11.794   5.1191   15.431   5.3714 -3.637453 7.420095 
1 1 1   22   40   17 o   14.858   4.4972   1.1970   1.7967   3.0659   3.0198  -1.5483   4.4360   16.217   6.3737   13.500   6.3464 2.716846 8.994442 
1 1 1   22   40   18 o   14.208   3.8992   1.9908   1.1826   0.6820   2.6604   3.0382   2.1289   12.662   5.5377   15.753   5.4908 -3.090997 7.798438 
1 1 1   22   40   19 o   12.331   3.6514   0.7823   1.1251  -0.7004   2.1934   2.3439   2.3101   10.233   4.6926   14.428   5.5955 -4.195333 7.302733 
1 1 1   22   40   20 o   14.206   4.2136   1.9470   1.3637   2.7832   3.3946   1.3855   2.2794   15.578   6.5122   12.834   5.3489 2.743938 8.427245 
1 1 1   22   41    0 o   26.220   5.0656   8.4511   1.8397   8.6262   2.8385   8.1285   5.2285   27.573   5.3378   24.868   8.6110 2.705256 10.13122 
1 1 1   22   41    1 o   21.578   5.8644   5.3992   2.4642   4.1288   4.3223   7.0840   5.7323   19.637   7.6458   23.519   8.8941 -3.881998 11.72877 
1 1 1   22   41    2 o   19.326   5.4766   3.6116   2.2333   1.9845   3.8984   5.7938   5.2285   16.749   6.9887   21.904   8.4338 -5.155113 10.95311 
1 1 1   22   41    3 o   22.096   5.0432   5.2923   2.1975   10.067   4.0520  -0.3656   4.8015   28.422   7.1333   15.771   7.1310 12.65100 10.08641 
1 1 1   22   41    4 o   21.627   5.6538   5.3890   2.2825   2.5774   3.9291   9.2866   5.4467   17.340   7.1029   25.914   8.7985 -8.574060 11.30769 
1 1 1   22   41    5 o   16.129   4.4242   1.4944   1.5518  -1.4807   2.7064   5.4927   3.6372   11.166   5.1575   21.092   7.1900 -9.926038 8.848462 
1 1 1   22   41    6 o   17.019   4.9948   2.2641   1.8842   2.7617   2.9153   1.3548   5.3268   16.514   6.3140   17.524   7.7413 -1.010401 9.989678 
1 1 1   22   41    7 o   21.657   5.6389   6.0235   2.2702   6.1594   4.0704   5.8522   5.1333   21.855   7.5948   21.459   8.3370 0.3958950 11.27775 
1 1 1   22   41    8 o   17.206   2.5895   3.7301   0.6272   0.6574   1.7725   5.4129   0.9708   11.392   4.7304   23.020   2.1085 -11.62865 5.178980 
1 1 1   22   41    9 f   14.947   3.4917   2.2562   0.8033   3.8922   2.2180   1.3271   1.2595   18.188   5.5725   11.707   4.2090 6.481012 6.983449 
1 1 1   22   41   10 o   15.763   3.4616   2.7145   0.8544   3.9690   1.9814   1.7633   1.5022   18.439   5.1674   13.087   4.6075 5.351772 6.923193 
1 1 1   22   41   11 o   14.429   3.8362   1.2619   1.2404   3.2717   1.8524  -2.8109   3.7540   16.746   5.0850   12.112   5.7453 4.634066 7.672439 
1 1 1   22   41   12 f   22.111   3.7879   5.7167   1.1600   8.1009   2.7679   3.9967   1.9968   25.946   5.5012   18.275   5.2088 7.671230 7.575889 
1 1 1   22   41   13 o   13.548   3.6410   1.4924   1.0457  -0.3963   2.7279   2.6665   1.6957   11.909   5.3804   15.188   4.9071 -3.278845 7.282032 
1 1 1   22   41   14 o   15.611   3.6316   2.8689   0.9307   2.6788   2.0152   3.0321   1.7295   15.222   5.3387   16.001   4.9246 -0.7784061 7.263160 
1 1 1   22   41   15 o   27.144   3.2185   8.7924   1.1377   6.5003   2.4852   10.727   2.0982   22.765   5.5099   31.524   3.3279 -8.759607 6.436937 
1 1 1   22   41   16 o   18.662   4.1029   4.4175   1.1990   3.9629   2.9737   4.7247   2.0091   17.608   6.4538   19.716   5.0680 -2.107458 8.205876 
1 1 1   22   41   17 o   17.331   3.8707   3.7963   1.0547   4.1134   2.2671   3.5205   1.9722   17.874   5.6638   16.788   5.2774 1.085443 7.741438 
1 1 1   22   41   18 o   15.429   4.2980   2.8128   1.3725   2.9000   3.0198   2.7402   2.5160   15.670   6.2985   15.188   5.8499 0.4816723 8.596061 
1 1 1   22   41   19 o   15.254   4.1835   2.8361   1.2877   2.7617   2.4515   2.9184   2.7126   15.082   5.7831   15.426   6.0466 -0.3445826 8.366979 
1 1 1   22   42    0 o   14.576   4.7405  -1.6064   2.2859  -0.0276   4.2148  -3.4775   4.9951   15.133   6.7683   14.019   6.6393 1.114463 9.480982 
1 1 1   22   42    1 o   34.295   4.2308   13.745   1.9576   13.157   4.3346   14.229   3.5697   32.739   6.8422   35.851   4.9784 -3.112049 8.461690 
1 1 1   22   42    2 o   16.626   5.1736   1.0273   2.3495   1.4408   4.2731   0.5222   5.2193   16.461   7.1069   16.792   7.5203 -0.3310432 10.34713 
1 1 1   22   42    3 o   11.777   3.8607  -1.8009   1.5391  -0.5683   2.7003  -3.4345   3.5789   11.965   5.3823   11.588   5.5363 0.3773689 7.721384 
1 1 1   22   42    4 o   19.627   5.5251   4.1570   2.3544   5.3576   4.0704   2.5098   5.5849   20.724   7.5550   18.530   8.0640 2.193928 11.05022 
1 1 1   22   42    5 o   14.191   4.6457  -1.4296   2.1875  -1.2564   3.9844  -1.6404   4.8507   13.680   6.2948   14.703   6.8342 -1.022723 9.291423 
1 1 1   22   42    6 o   15.798   5.0735  -0.2116   2.3737  -2.1043   4.1318   2.3439   5.5787   13.318   6.2340   18.278   8.0061 -4.959746 10.14694 
1 1 1   22   42    7 o   20.155   5.3337   4.8056   1.8955   4.4175   2.8662   5.5634   5.5972   19.143   6.3825   21.167   8.5473 -2.024092 10.66740 
1 1 1   22   42    8 o   43.380   4.7872   23.361   2.6216   25.341   4.4851   20.576   6.3099   47.849   4.6867   38.911   8.3489 8.937973 9.574380 
1 1 1   22   42    9 o   14.269   3.0320   2.2185   0.7074   0.8448   1.9538   2.9983   1.1090   12.012   4.9757   16.526   3.4662 -4.514022 6.064012 
1 1 1   22   42   10 o   22.244   3.1828   5.5661   0.8759   5.7262   2.4576   5.4774   1.3609   21.655   5.6249   22.833   2.9801 -1.177923 6.365559 
1 1 1   22   42   11 o   10.032   3.1752  -1.0190   0.9903  -4.0550   2.7771   0.6636   1.5391   9.3263   4.5504   10.737   4.4297 -1.410471 6.350466 
1 1 1   22   42   12 f   12.397   3.8532  -0.7187   1.4218   1.6251   2.1719  -5.1610   4.1165   13.471   5.3701   11.323   5.5273 2.148655 7.706433 
1 1 1   22   42   13 f   22.654   3.6923   6.2265   1.1464   5.7969   2.7802   6.5280   1.9507   21.046   6.1945   24.262   4.0201 -3.215712 7.384642 
1 1 1   22   42   14 o   24.794   3.4501   7.5678   1.0928   5.9075   2.7310   8.6753   1.8217   21.162   6.1111   28.426   3.2043 -7.264347 6.900233 
1 1 1   22   42   15 o   12.573   3.5842   1.2575   0.9938   0.5745   2.3194   1.7695   1.7388   12.065   5.2228   13.080   4.9101 -1.015344 7.168438 
1 1 1   22   42   16 o   14.019   4.3180   1.1097   1.6539   2.3194   2.9798  -0.3994   3.7171   14.930   6.1623   13.108   6.0504 1.822196 8.636077 
1 1 1   22   42   17 o   14.886   4.1806   2.4913   1.2972   2.5774   3.0321   2.4269   2.2671   15.239   6.2406   14.532   5.5646 0.7073793 8.361197 
1 1 1   22   42   18 o   15.528   3.6597   2.3267   1.2304  -1.5421   2.8385   5.2869   2.1719   10.737   5.0561   20.319   5.2925 -9.581876 7.319470 
1 1 1   22   43    0 o   15.678   5.0772  -0.3311   2.4011  -0.7864   3.9844   0.3594   6.0426   14.033   6.3943   17.323   7.8882 -3.289474 10.15438 
1 1 1   22   43    1 o   15.472   4.5621   1.5845   1.6367   0.2396   2.9000   3.3270   3.7571   13.130   5.7618   17.813   7.0749 -4.682667 9.124224 
1 1 1   22   43    2 o   26.426   5.2708   9.3856   2.3691   13.726   4.3069   4.0796   5.2654   33.304   6.7017   19.548   8.1372 13.75579 10.54167 
1 1 1   22   43    3 o   22.782   5.3274   6.8094   2.0221   5.6771   4.0673   7.9288   4.0212   21.072   7.5649   24.491   7.5032 -3.419159 10.65484 
1 1 1   22   43    4 o   33.308   5.7700   14.918   2.6327   14.469   4.4913   15.554   6.3621   34.163   6.8146   32.453   9.3129 1.709595 11.53993 
1 1 1   22   43    5 o   16.648   5.1602   1.5647   2.0896   1.7234   3.1242   1.2442   6.3099   15.199   6.2938   18.097   8.1791 -2.897698 10.32036 
1 1 1   22   43    6 f   15.792   4.6997   1.6380   1.7402   0.0860   2.9983   3.7847   4.1472   13.089   5.7916   18.494   7.4031 -5.405128 9.399369 
1 1 1   22   43    7 o   23.869   5.8236   8.1693   2.5377   10.417   4.6449   5.4620   5.5941   27.184   8.0086   20.555   8.4569 6.628395 11.64718 
1 1 1   22   43    8 o   15.706   5.0489   0.4160   2.3618   1.1551   3.8246  -0.7772   6.1747   15.149   6.6324   16.264   7.6143 -1.114735 10.09786 
1 1 1   22   43    9 o   15.986   4.6242   2.1963   1.0352   2.0675   1.2380   2.8539   6.3191   13.569   4.1645   18.403   8.2576 -4.834499 9.248322 
1 1 1   22   43   10 f   16.267   3.2758   3.0608   0.7705   3.2164   1.8739   2.9522   1.3087   16.447   5.1390   16.088   4.0637 0.3588390 6.551548 
1 1 1   22   43   11 o   13.251   4.0912   0.2151   1.4981   1.8217   2.3562  -2.5897   4.1134   13.946   5.5811   12.557   5.9837 1.389142 8.182438 
1 1 1   22   43   12 o   13.613   3.7626   1.8355   0.9893   2.5958   2.5743   1.3609   1.6067   15.188   5.9033   12.038   4.6667 3.150332 7.525123 
1 1 1   22   43   13 o   28.508   2.7382   8.9641   1.0397   8.9149   2.5528   8.9979   1.7541   27.916   4.5723   29.100   3.0139 -1.184166 5.476322 
1 1 1   22   43   14 o   12.853   3.9988  -0.3831   1.5653   2.1535   2.6880  -3.9199   3.7478   14.598   5.9115   11.107   5.3867 3.490467 7.997656 
1 1 1   22   43   15 o   11.808   3.6615   0.1577   1.1887  -1.2626   2.1995   1.8278   2.5866   9.7150   4.5477   13.902   5.7398 -4.186717 7.323041 
1 1 1   22   43   16 o   28.297   3.6278   9.7794   1.4115   9.4341   2.9430   10.098   2.7126   27.236   5.5949   29.359   4.6197 -2.123323 7.255661 
1 1 1   22   43   17 o   18.092   4.3635   4.5345   1.3273   4.6172   3.1089   4.4728   2.3163   17.915   6.5957   18.268   5.7145 -0.3529434 8.726906 
1 1 1   22   44    0 o   38.075   4.6561   17.239   2.3425   15.133   3.9199   20.367   5.8214   36.448   5.3774   39.702   7.6026 -3.254387 9.312122 
1 1 1   22   44    1 o   14.659   4.8494  -1.8936   2.4052  -3.3546   4.2056   0.0584   5.6187   12.667   6.0398   16.651   7.5888 -3.984097 9.698877 
1 1 1   22   44    2 o   23.051   5.9488   7.3742   2.5123   5.7477   4.6019   9.3297   5.5327   20.999   7.9608   25.103   8.8418 -4.104031 11.89754 
1 1 1   22   44    3 o   18.367   5.5478   3.0551   2.5205   1.4070   4.5773   5.0749   5.6095   16.400   7.2173   20.335   8.4277 -3.935110 11.09568 
1 1 1   22   44    4 o   18.680   4.9918   4.2115   1.8109   4.5650   3.1734   3.7417   4.2179   19.088   6.6990   18.271   7.4025 0.8171730 9.983671 
1 1 1   22   44    5 o   15.957   5.1726   0.1614   2.4734  -1.7695   4.1318   3.0413   6.1624   13.293   6.2244   18.621   8.2632 -5.328253 10.34518 
1 1 1   22   44    6 o   15.340   5.0673  -1.5369   2.6775  -4.7462   4.8353   2.4453   5.9996   12.686   6.1429   17.994   8.0608 -5.308738 10.13468 
1 1 1   22   44    7 o   11.489   3.8861  -2.9037   1.7478  -2.7034   3.1764  -3.1488   3.8861   10.978   5.2380   12.000   5.7419 -1.022150 7.772145 
1 1 1   22   44    8 o   37.729   5.0572   18.804   2.3358   19.151   3.7140   18.217   6.2945   41.262   4.5006   34.196   9.0579 7.065819 10.11435 
1 1 1   22   44    9 o   29.145   5.5613   12.245   2.4572   6.8997   4.3561   19.163   5.6371   21.602   7.8215   36.689   7.9081 -15.08681 11.12265 
1 1 1   22   44   10 o   14.913   4.4872   1.9141   1.1746   1.6835   1.4930   2.7648   5.5081   12.603   4.5774   17.223   7.7193 -4.620893 8.974430 
1 1 1   22   44   11 o   12.352   3.0797   1.1174   0.8209  -1.0998   1.8616   2.8662   1.4684   9.1077   4.2336   15.596   4.4737 -6.488746 6.159342 
1 1 1   22   44   12 f   13.372   4.1539   0.0281   1.6030   1.9937   2.5129  -3.4345   4.4267   14.282   5.7436   12.462   6.0025 1.819855 8.307713 
1 1 1   22   44   13 o   19.454   4.2737   4.8000   1.6386   7.3851   2.4760  -0.2580   4.8445   24.431   5.2201   14.477   6.7682 9.954251 8.547379 
1 1 1   22   44   14 o   12.623   4.0870   0.0263   1.5005   0.3779   2.3009  -0.6328   4.3131   11.627   5.1169   13.620   6.3742 -1.993207 8.173956 
1 1 1   22   44   15 f   17.731   4.6684   4.1842   1.4290   5.8829   4.1441   3.2901   2.1811   19.388   7.4994   16.073   5.5620 3.314960 9.336863 
1 1 1   22   44   16 o   12.106   4.0153  -0.2155   1.4212  -0.3103   4.7524  -0.1751   2.0275   13.918   6.5506   10.294   4.6454 3.624000 8.030546 
1 1 1   22   45    0 o   20.537   5.6447   4.2198   2.3773  -0.8847   3.8246   12.604   6.2822   13.441   6.1775   27.633   9.4493 -14.19167 11.28938 
1 1 1   22   45    1 f   16.002   5.1759   0.1191   2.5376  -2.1596   4.4175   3.1949   5.9627   13.443   6.3236   18.561   8.1959 -5.117405 10.35185 
1 1 1   22   45    2 o   22.228   4.9038   6.5152   2.0125   9.0993   3.1611   1.9876   5.5388   27.091   5.9937   17.366   7.7630 9.725557 9.807528 
1 1 1   22   45    3 o   18.101   5.5520   2.0708   2.7213  -2.5989   4.9490   7.7752   6.0457   13.876   6.5890   22.327   8.9379 -8.451013 11.10404 
1 1 1   22   45    4 o   24.270   5.4729   8.4745   2.1722   6.7062   4.4114   10.190   4.2793   21.626   7.8670   26.915   7.6105 -5.289799 10.94575 
1 1 1   22   45    5 o   21.641   5.9620   7.0188   2.6212   6.9581   4.6756   7.0963   5.9658   21.755   8.0744   21.526   8.7741 0.2291870 11.92398 
1 1 1   22   45    6 o   16.577   4.9541   1.8796   2.1081   3.9229   3.1672  -2.1873   6.3037   17.740   6.6334   15.413   7.3600 2.327334 9.908143 
1 1 1   22   45    7 o   18.770   5.6406   4.5442   2.5171   3.5543   4.2363   5.9935   6.2024   17.464   7.2861   20.077   8.6128 -2.613483 11.28130 
1 1 1   22   45    8 o   13.814   4.5427  -0.6711   2.1504  -1.0076   4.5435  -0.3686   4.0827   13.876   6.5027   13.752   6.3451 0.1239634 9.085463 
1 1 1   22   45    9 o   14.251   4.3991   0.9640   1.7254   2.3009   3.2041  -0.5960   3.7386   15.314   6.3595   13.187   6.0798 2.126939 8.798120 
1 1 1   22   45   10 o   19.994   5.2681   4.8510   2.4364   9.0778   4.1933  -1.0107   5.8153   24.696   7.6816   15.292   7.2115 9.403618 10.53628 
1 1 1   22   45   11 o   14.867   4.9316   0.4062   2.1827  -0.8694   3.2594   2.9921   6.6079   12.139   5.6269   17.595   8.1006 -5.456306 9.863142 
1 1 1   22   45   12 o   15.275   3.8754   2.7848   1.0160   3.1427   2.6941   2.5682   1.6312   15.911   6.0737   14.640   4.8150 1.271021 7.750795 
1 1 1   22   45   13 o   17.408   4.4163   3.5490   1.6445   5.7293   2.5590  -0.3717   4.6019   20.754   5.8906   14.061   6.5814 6.693221 8.832556 
1 1 1   22   45   14 o   15.679   3.5765   2.9123   1.0320   0.6789   2.8754   4.1626   1.6097   12.734   5.6485   18.624   4.3885 -5.889728 7.152919 
1 1 1   22   46    0 o   23.545   6.1501   8.8158   2.7821   10.079   5.1425   7.3267   6.0611   25.397   8.5493   21.694   8.8433 3.702900 12.30019 
1 1 1   22   46    1 o   18.249   5.0234   3.7309   1.9561   5.0442   2.9430   1.1274   5.8337   19.676   6.4675   16.821   7.6883 2.855228 10.04683 
1 1 1   22   46    2 o   26.957   5.8163   11.127   2.4758   9.8488   5.4804   12.180   4.5158   24.563   8.7849   29.351   7.6253 -4.788187 11.63268 
1 1 1   22   46    3 o   18.836   5.6125   4.5292   2.5554   4.8292   4.7002   4.1718   5.6003   19.024   7.7766   18.649   8.0949 0.3744164 11.22510 
1 1 1   22   46    4 o   23.522   5.9838   9.0540   2.5929   10.217   4.8753   7.7322   5.5388   25.351   8.3242   21.693   8.5983 3.657820 11.96754 
1 1 1   22   46    5 o   14.272   4.5401   0.2650   1.9948   2.0582   3.6434  -1.9046   4.4083   15.352   6.5940   13.191   6.2425 2.160819 9.080187 
1 1 1   22   46    6 o   16.611   4.8550  -0.1036   2.4301   7.0134   4.2455  -9.6307   5.6832   21.437   7.7256   11.786   5.8820 9.651348 9.709930 
1 1 1   22   46    7 o   16.470   5.2238  -0.5750   2.5761  -6.9458   4.4329   8.2637   6.1501   10.990   5.4371   21.950   8.9213 -10.95999 10.44759 
1 1 1   22   46    8 o   17.849   5.1372   3.6061   2.1169   4.8814   3.1734   1.0506   6.3590   18.974   6.6949   16.725   7.7938 2.249023 10.27448 
1 1 1   22   46    9 o   18.532   5.2628   3.2401   2.6108   8.7767   4.5865  -4.0765   6.0611   23.172   8.0610   13.892   6.7682 9.279406 10.52560 
1 1 1   22   46   10 o   29.526   7.8262   13.382   4.6971   13.382   4.6971  ?   ?    29.526   7.8262  ?   ?       ?      ? 
1 1 1   22   46   11 o   24.308   4.0315   6.6755   1.9599   6.6755   1.9599  ?   ?    24.308   4.0315  ?   ?       ?      ? 
1 1 1   22   46   12 o   18.783   5.8398   5.6295   2.8324   3.4007   4.7032   9.0040   7.1209   16.761   7.3464   20.806   9.0800 -4.045040 11.67968 
1 1 1   22   46   13 o   13.757   4.6550  -1.2982   2.5036   0.0492   4.0028  -3.5482   6.6847   13.422   6.2272   14.092   6.9209 -0.6699972 9.310057 
1 1 1   22   47    0 o   12.586   4.2436  -2.8894   2.1406  -5.5265   4.8568  -0.8110   3.8277   12.071   5.9189   13.101   6.0826 -1.030545 8.487177 
1 1 1   22   47    1 o   18.223   5.6677   3.9983   2.8696   5.0258   5.3023   2.7863   6.2546   18.894   8.0295   17.551   8.0013 1.342436 11.33549 
1 1 1   22   47    2 o   14.449   4.7378  -0.9422   2.4057   1.4438   4.1933  -4.1533   5.6433   15.296   6.7983   13.602   6.6007 1.693892 9.475566 
1 1 1   22   47    3 o   22.210   5.7783   7.3861   2.2235   4.9152   3.5359   11.572   5.9904   18.955   7.0244   25.466   9.1769 -6.511173 11.55669 
1 1 1   22   47    4 o   15.892   5.1089  -0.0417   2.7048   3.4990   4.6787  -4.8937   6.4113   17.567   7.5064   14.216   6.9323 3.351156 10.21780 
1 1 1   22   47    5 o   25.479   8.6760   10.860   5.2961   10.860   5.2961  ?   ?    25.479   8.6760  ?   ?       ?      ? 
1 1 1   22   47    6 o   14.596   4.6846  -0.9421   2.2616  -5.9167   4.4329   4.2394   4.6172   11.267   5.5494   17.924   7.5489 -6.656808 9.369212 
1 1 1   22   47    7 o   12.487   4.3513  -5.2768   2.5725  -4.0550   4.2086  -7.1977   6.6171   11.659   5.6713   13.315   6.6010 -1.656003 8.702700 
1 1 1   22   47    8 o   16.578   5.2801   2.2903   2.6948   4.3192   5.0381  -0.0430   5.7938   17.834   7.7085   15.323   7.2177 2.511290 10.56015 
1 1 1   22   47    9 o   19.947   5.6951   6.4330   2.6229   7.9810   4.5466   4.3223   6.1993   21.892   7.9844   18.002   8.1232 3.890011 11.39019 
1 1 1   22   47   10 o   14.225   6.5827   0.2703   4.4360   0.2703   4.4360  ?   ?    14.225   6.5827  ?   ?       ?      ? 
1 1 1   22   47   11 o   15.161   6.9206   1.6435   4.7094   1.6435   4.7094  ?   ?    15.161   6.9206  ?   ?       ?      ? 
1 1 1   22   48    0 o   11.134   5.4199  -4.2916   3.8584  -4.2916   3.8584  ?   ?    11.134   5.4199  ?   ?       ?      ? 
1 1 1   22   48    1 o   15.000   6.9091   0.3779   4.8138   0.3779   4.8138  ?   ?    15.000   6.9091  ?   ?       ?      ? 
1 1 1   22   48    2 o   15.974   7.1469   2.0029   4.7032   2.0029   4.7032  ?   ?    15.974   7.1469  ?   ?       ?      ? 
1 1 1   22   48    3 o   14.576   6.7468   0.1812   4.6633   0.1812   4.6633  ?   ?    14.576   6.7468  ?   ?       ?      ? 
1 1 1   22   48    4 o   18.841   7.8176   5.3852   4.8353   5.3852   4.8353  ?   ?    18.841   7.8176  ?   ?       ?      ? 
1 1 1   22   48    5 o   15.224   6.4580   2.3347   3.4191   2.3347   3.4191  ?   ?    15.224   6.4580  ?   ?       ?      ? 
1 1 1   22   48    6 o   15.164   4.9753   0.7066   2.5066   0.6113   4.3592   0.8356   5.8982   14.504   6.6362   15.824   7.4144 -1.319888 9.950562 
1 1 1   22   48    7 o   13.411   6.3919  -1.6282   4.6971  -1.6282   4.6971  ?   ?    13.411   6.3919  ?   ?       ?      ? 
1 1 1   22   48    8 o   20.783   5.2635   6.6742   1.9127   4.5527   3.2655   9.6737   4.6172   17.838   6.7225   23.728   8.1009 -5.890308 10.52692 
1 1 1   22   48    9 o   14.964   6.7757   1.7664   4.3499   1.7664   4.3499  ?   ?    14.964   6.7757  ?   ?       ?      ? 
1 1 1   22   49    0 o   12.675   6.1616  -3.9168   4.9551  -3.9168   4.9551  ?   ?    12.675   6.1616  ?   ?       ?      ? 
1 1 1   22   49    1 o   15.103   6.7099   1.6957   4.0796   1.6957   4.0796  ?   ?    15.103   6.7099  ?   ?       ?      ? 
1 1 1   22   49    2 o   19.346   7.2595   5.6248   3.8001   5.6248   3.8001  ?   ?    19.346   7.2595  ?   ?       ?      ? 
1 1 1   22   49    3 o   11.027   5.4574  -6.3990   4.4759  -6.3990   4.4759  ?   ?    11.027   5.4574  ?   ?       ?      ? 
1 1 1   22   49    4 o   22.347   8.5061   9.1607   5.2715   9.1607   5.2715  ?   ?    22.347   8.5061  ?   ?       ?      ? 
1 1 1   22   49    5 o   17.629   7.5343   4.5097   4.7155   4.5097   4.7155  ?   ?    17.629   7.5343  ?   ?       ?      ? 
1 1 1   22   49    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   50    0 o   16.953   7.6073   3.6680   5.3637   3.6680   5.3637  ?   ?    16.953   7.6073  ?   ?       ?      ? 
1 1 1   22   50    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   50    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0    0 o   55.017   1.8135   30.376   1.9907   30.376   1.9907   30.376   1.9907   55.017   1.8135   55.017   1.8135 0.000000 0.000000 
1 1 1   23    0    1 o   17.241   6.2126   3.9475   1.9569   3.9475   1.9569   3.9475   1.9569   17.241   6.2126   17.241   6.2126 0.000000 0.000000 
1 1 1   23    0    2 o  164.256   2.6554  270.191   8.7183  270.191   8.7183  270.191   8.7183  164.256   2.6554  164.256   2.6554 0.000000 0.000000 
1 1 1   23    0    3 o  225.356   3.3073  508.714   14.899  508.714   14.899  508.714   14.899  225.356   3.3073  225.356   3.3073 0.000000 0.000000 
1 1 1   23    0    4 o   88.572   1.9304   78.591   3.4161   78.591   3.4161   78.591   3.4161   88.572   1.9304   88.572   1.9304 0.000000 0.000000 
1 1 1   23    0    5 o  195.019   3.0608  380.974   11.932  380.974   11.932  380.974   11.932  195.019   3.0608  195.019   3.0608 0.000000 0.000000 
1 1 1   23    0    6 o  100.134   1.9621  100.427   3.9260  100.427   3.9260  100.427   3.9260  100.134   1.9621  100.134   1.9621 0.000000 0.000000 
1 1 1   23    0    7 o   39.476   2.7867   15.830   2.1780   15.830   2.1780   15.830   2.1780   39.476   2.7867   39.476   2.7867 0.000000 0.000000 
1 1 1   23    0    8 o  175.278   2.6707  307.731   9.3573  307.731   9.3573  307.731   9.3573  175.278   2.6707  175.278   2.6707 0.000000 0.000000 
1 1 1   23    0    9 o   10.945   6.0248   1.6957   1.8770   1.6957   1.8770   1.6957   1.8770   10.945   6.0248   10.945   6.0248 0.000000 0.000000 
1 1 1   23    0   10 o  184.012   2.9031  339.342   10.678  339.342   10.678  339.342   10.678  184.012   2.9031  184.012   2.9031 0.000000 0.000000 
1 1 1   23    0   11 o  264.838   3.5677  703.644   18.890  703.644   18.890  703.644   18.890  264.838   3.5677  264.838   3.5677 0.000000 0.000000 
1 1 1   23    0   12 o  167.029   2.6647  279.681   8.8965  279.681   8.8965  279.681   8.8965  167.029   2.6647  167.029   2.6647 0.000000 0.000000 
1 1 1   23    0   13 f   10.111   5.7950   1.3517   1.8278   1.3517   1.8278   1.3517   1.8278   10.111   5.7950   10.111   5.7950 0.000000 0.000000 
1 1 1   23    0   14 o   11.266   5.6300   1.8954   1.5329   1.8954   1.5329   1.8954   1.5329   11.266   5.6300   11.266   5.6300 0.000000 0.000000 
1 1 1   23    0   15 o   76.065   1.7123   58.009   2.6020   58.009   2.6020   58.009   2.6020   76.065   1.7123   76.065   1.7123 0.000000 0.000000 
1 1 1   23    0   16 o   9.3043   5.2957   1.1674   1.5145   1.1674   1.5145   1.1674   1.5145   9.3043   5.2957   9.3043   5.2957 0.000000 0.000000 
1 1 1   23    0   17 o   73.292   1.9710   53.929   2.8846   53.929   2.8846   53.929   2.8846   73.292   1.9710   73.292   1.9710 0.000000 0.000000 
1 1 1   23    0   18 o   77.499   1.9510   60.294   3.0198   60.294   3.0198   60.294   3.0198   77.499   1.9510   77.499   1.9510 0.000000 0.000000 
1 1 1   23    0   19 o   13.595   5.8273   2.6696   1.6097   2.6696   1.6097   2.6696   1.6097   13.595   5.8273   13.595   5.8273 0.000000 0.000000 
1 1 1   23    0   20 o   10.269   5.9467   1.3916   1.9507   1.3916   1.9507   1.3916   1.9507   10.269   5.9467   10.269   5.9467 0.000000 0.000000 
1 1 1   23    0   21 o   22.371   3.4406   5.2931   1.4592   5.2931   1.4592   5.2931   1.4592   22.371   3.4406   22.371   3.4406 0.000000 0.000000 
1 1 1   23    0   22 o   85.042   2.5045   72.892   4.2516   72.892   4.2516   72.892   4.2516   85.042   2.5045   85.042   2.5045 0.000000 0.000000 
1 1 1   23    0   23 o   6.0676   3.9987  -0.1137   1.1919  -0.1137   1.1919  -0.1137   1.1919   6.0676   3.9987   6.0676   3.9987 0.000000 0.000000 
1 1 1   23    0   24 o   27.089   3.1513   7.7138   1.6681   7.7138   1.6681   7.7138   1.6681   27.089   3.1513   27.089   3.1513 0.000000 0.000000 
1 1 1   23    0   25 o   30.571   3.8526   9.9686   2.2948   9.9686   2.2948   9.9686   2.2948   30.571   3.8526   30.571   3.8526 0.000000 0.000000 
1 1 1   23    0   26 o   5.9317   4.1796  -1.6589   1.8186  -1.6589   1.8186  -1.6589   1.8186   5.9317   4.1796   5.9317   4.1796 0.000000 0.000000 
1 1 1   23    0   27 o   53.712   2.3431   29.285   2.5068   29.285   2.5068   29.285   2.5068   53.712   2.3431   53.712   2.3431 0.000000 0.000000 
1 1 1   23    0   28 o   4.7023   3.3840  -1.8186   1.3763  -1.8186   1.3763  -1.8186   1.3763   4.7023   3.3840   4.7023   3.3840 0.000000 0.000000 
1 1 1   23    0   29 o   9.3505   5.6536   1.0936   1.8985   1.0936   1.8985   1.0936   1.8985   9.3505   5.6536   9.3505   5.6536 0.000000 0.000000 
1 1 1   23    0   30 o   10.730   5.8007   1.8248   1.7142   1.8248   1.7142   1.8248   1.7142   10.730   5.8007   10.730   5.8007 0.000000 0.000000 
1 1 1   23    0   31 o   48.909   2.4406   24.515   2.3747   24.515   2.3747   24.515   2.3747   48.909   2.4406   48.909   2.4406 0.000000 0.000000 
1 1 1   23    0   32 o   3.6131   2.6889  -4.1871   1.4254  -4.1871   1.4254  -4.1871   1.4254   3.6131   2.6889   3.6131   2.6889 0.000000 0.000000 
1 1 1   23    0   33 o   5.8400   4.0705  -1.1151   1.6343  -1.1151   1.6343  -1.1151   1.6343   5.8400   4.0705   5.8400   4.0705 0.000000 0.000000 
1 1 1   23    0   34 o   54.996   2.2904   31.033   2.5098   31.033   2.5098   31.033   2.5098   54.996   2.2904   54.996   2.2904 0.000000 0.000000 
1 1 1   23    1    0 o  218.363   2.2605  478.025   6.9734  504.517   13.978  451.648   13.916  224.415   3.1142  212.311   3.2773 12.10399 4.520976 
1 1 1   23    1    1 o  206.311   2.1008  425.665   6.1178  446.039   12.829  407.092   11.695  211.015   3.0398  201.607   2.9005 9.407471 4.201526 
1 1 1   23    1    2 f   77.686   1.3415   60.119   1.4379   62.515   3.3393   58.307   2.5252   79.033   2.1126   76.339   1.6539 2.694214 2.682989 
1 1 1   23    1    3 o  184.948   1.9182  342.408   5.0135  322.898   9.8181  362.766   10.245  179.564   2.7339  190.331   2.6914 -10.76714 3.836352 
1 1 1   23    1    4 f  106.097   1.4650  112.442   2.1931  118.515   4.6203  106.955   4.1748  108.816   2.1230  103.377   2.0192 5.438698 2.929903 
1 1 1   23    1    5 o  114.142   1.5574  130.369   2.5042  131.316   5.2900  129.518   4.7555  114.530   2.3094  113.755   2.0902 0.7750473 3.114886 
1 1 1   23    1    6 o   72.048   1.2931   51.056   1.2966   40.286   2.2917   65.089   2.9860   63.448   1.8060   80.647   1.8513 -17.19892 2.586248 
1 1 1   23    1    7 o  102.258   1.4188  104.521   2.0491   98.077   3.9475  111.477   4.2609   98.986   1.9940  105.530   2.0188 -6.544411 2.837517 
1 1 1   23    1    8 o   89.565   1.3758   80.100   1.7376   75.669   3.2870   85.070   3.6864   86.946   1.8903   92.184   1.9995 -5.237289 2.751554 
1 1 1   23    1    9 o  248.398   3.6181  621.804   12.709  623.520   25.273  620.067   25.565  248.756   5.0799  248.039   5.1535 0.7171478 7.236293 
1 1 1   23    1   10 o   95.415   1.8349   91.500   2.4442   94.071   4.5189   88.470   5.3238   96.900   2.3317   93.930   2.8339 2.970093 3.669875 
1 1 1   23    1   11 o   18.391   3.8394   3.3892   1.1396   4.7923   2.0429   1.6189   2.5774   21.365   4.8851   15.416   5.9245 5.948582 7.678792 
1 1 1   23    1   12 o  281.879   2.6784  800.342   10.655  806.399   20.601  793.853   22.069  283.059   3.6390  280.698   3.9311 2.360931 5.356848 
1 1 1   23    1   13 o  151.822   1.6873  231.179   3.6213  233.045   7.3851  229.383   7.1055  152.417   2.4227  151.229   2.3493 1.187927 3.374665 
1 1 1   23    1   14 f  142.448   1.6543  203.694   3.3156  202.672   7.0287  204.607   6.2761  142.080   2.4735  142.817   2.1973 -0.7365417 3.308500 
1 1 1   23    1   15 o   33.035   1.8497   10.965   0.8634   10.875   1.6835   11.059   1.7725   32.899   2.5585   33.170   2.6719 -0.2705688 3.699318 
1 1 1   23    1   16 o   63.865   1.3707   40.904   1.2377   42.228   2.5129   39.620   2.4392   64.883   1.9365   62.847   1.9405 2.036045 2.741468 
1 1 1   23    1   17 o  109.762   1.5438  120.975   2.3946  119.749   4.6694  122.266   4.9152  109.201   2.1380  110.323   2.2276 -1.121468 3.087627 
1 1 1   23    1   18 o   97.904   1.4263   96.287   1.9737   92.271   3.9322  100.335   3.9629   95.846   2.0513   99.961   1.9822 -4.115082 2.852528 
1 1 1   23    1   19 o   33.377   1.8052   11.321   0.8384   8.8013   1.6466   13.935   1.7080   29.536   2.7874   37.217   2.2947 -7.681139 3.610433 
1 1 1   23    1   20 o   55.699   1.6600   31.127   1.3002   33.128   2.8170   29.411   2.4146   57.338   2.4565   54.061   2.2332 3.276653 3.319901 
1 1 1   23    1   21 o  115.040   1.5540  132.767   2.5197  146.626   5.3791  120.554   4.7401  120.655   2.2291  109.425   2.1659 11.22969 3.108071 
1 1 1   23    1   22 o   53.200   1.6664   28.578   1.2504   31.746   2.5620   25.559   2.4422   56.095   2.2837   50.304   2.4275 5.790905 3.332820 
1 1 1   23    1   23 o   52.112   1.4966   27.289   1.0990   24.684   2.0644   30.256   2.3501   49.469   2.0865   54.756   2.1460 -5.286629 2.993128 
1 1 1   23    1   24 o   86.546   1.5647   75.579   1.9100   84.102   4.0182   67.857   3.6403   91.190   2.2032   81.903   2.2223 9.287018 3.129352 
1 1 1   23    1   25 o   53.374   1.7176   28.921   1.2918   25.276   2.4791   32.886   2.6972   49.847   2.4867   56.901   2.3701 -7.054428 3.435277 
1 1 1   23    1   26 o   34.066   2.3167   11.908   1.1087   14.045   2.4115   10.088   2.0521   36.880   3.2694   31.252   3.2831 5.627710 4.633350 
1 1 1   23    1   27 o   23.981   2.6460   6.2750   0.8353   7.5571   1.5606   4.7985   1.7971   27.105   2.8787   20.856   4.4406 6.248749 5.292099 
1 1 1   23    1   28 o   52.950   1.6798   28.661   1.2572   29.473   2.5805   27.891   2.4515   53.666   2.4042   52.234   2.3466 1.432026 3.359586 
1 1 1   23    1   29 o   10.181   3.2648  -0.5310   0.8851  -0.9953   1.3701   0.3164   2.5006   7.8673   3.6474   12.494   5.4160 -4.627035 6.529690 
1 1 1   23    1   30 o   12.161   3.7960   0.1346   1.1680   0.3441   1.8063  -0.2488   3.3055   10.972   4.6755   13.349   5.9814 -2.376634 7.591951 
1 1 1   23    1   31 o   18.585   3.0759   3.8579   0.9479   7.0779   1.9446   0.7956   1.8493   25.534   3.8078   11.635   4.8316 13.89847 6.151777 
1 1 1   23    1   32 o   20.323   3.4035   4.9671   0.9745   5.9996   1.9354   3.9199   1.9630   22.763   4.4085   17.883   5.1865 4.879511 6.806934 
1 1 1   23    1   33 o   19.052   3.3383   4.2896   0.9353   6.5741   2.0582   2.3869   1.7142   23.744   4.4976   14.360   4.9345 9.383777 6.676677 
1 1 1   23    1   34 o   18.838   3.4948   4.3303   0.9701   6.2822   2.1473   2.7218   1.7695   22.708   4.8688   14.967   5.0149 7.740495 6.989626 
1 1 1   23    2    0 o   62.594   1.4705   38.688   1.2801   50.648   2.9000   29.236   2.2917   71.140   2.0382   54.048   2.1201 17.09206 2.940912 
1 1 1   23    2    1 o   91.153   1.3940   83.209   1.7908   84.428   3.4345   81.881   3.7417   91.855   1.8695   90.452   2.0683 1.402573 2.788034 
1 1 1   23    2    2 o  139.923   1.6431  196.087   3.2444  198.780   6.2822  193.210   6.7092  140.923   2.2290  138.923   2.4147 1.999634 3.286213 
1 1 1   23    2    3 o  296.823   2.8131  883.474   11.805  913.154   24.023  854.796   23.212  301.723   3.9810  291.923   3.9757 9.799377 5.626221 
1 1 1   23    2    4 o  274.167   2.5767  750.661   9.8975  791.300   21.827  716.943   18.109  280.880   3.8854  267.454   3.3855 13.42633 5.153445 
1 1 1   23    2    5 o  219.929   2.1586  484.633   6.7138  481.969   13.437  487.293   13.418  219.323   3.0633  220.534   3.0423 -1.210938 4.317289 
1 1 1   23    2    6 o   50.047   1.6370   25.099   1.1502   20.776   2.2118   29.783   2.3962   45.550   2.4279   54.544   2.1965 -8.993809 3.274055 
1 1 1   23    2    7 f  156.043   1.8278  243.913   4.0251  243.398   8.3558  244.393   7.7660  155.874   2.6803  156.212   2.4857 -0.3377228 3.655539 
1 1 1   23    2    8 f  121.332   1.5409  147.491   2.6416  152.030   5.2255  142.851   5.3422  123.225   2.1203  119.439   2.2364 3.786095 3.081715 
1 1 1   23    2    9 o  145.128   2.7589  211.443   5.4729  212.469   12.896  210.687   9.5078  145.337   4.4367  144.918   3.2804 0.4188843 5.517709 
1 1 1   23    2   10 o  114.952   2.1930  132.552   3.5567  133.245   7.4189  131.915   6.8321  115.225   3.2193  114.678   2.9788 0.5471191 4.386023 
1 1 1   23    2   11 o   42.517   1.6829   17.566   0.9834   13.756   1.6620   23.086   2.4084   37.050   2.2429   47.984   2.5097 -10.93364 3.365826 
1 1 1   23    2   12 o  205.045   2.2294  421.988   6.4518  436.079   13.514  409.113   12.346  208.288   3.2440  201.803   3.0590 6.485306 4.458824 
1 1 1   23    2   13 o   69.824   1.2762   48.865   1.2586   52.193   2.5405   45.598   2.4945   72.184   1.7598   67.463   1.8488 4.720757 2.552385 
1 1 1   23    2   14 o   34.235   2.0535   11.784   0.9926   11.738   1.9200   11.833   2.0552   34.172   2.8093   34.299   2.9960 -0.1261826 4.107080 
1 1 1   23    2   15 o   28.825   2.1147   8.3024   0.8561   9.3880   1.8831   7.3974   1.5698   30.535   3.0836   27.116   2.8946 3.418966 4.229311 
1 1 1   23    2   16 o   53.916   1.5098   29.227   1.1420   24.054   2.2026   34.797   2.3716   48.943   2.2502   58.890   2.0136 -9.947655 3.019580 
1 1 1   23    2   17 o  100.809   1.5585  101.032   2.1890   91.834   3.8891  112.874   5.0074   95.648   2.0331  105.970   2.3626 -10.32183 3.116944 
1 1 1   23    2   18 o   87.864   1.4242   77.237   1.7631   84.044   3.7786   71.283   3.3055   91.470   2.0655   84.258   1.9615 7.211502 2.848460 
1 1 1   23    2   19 o  132.594   1.6279  176.261   3.0429  161.234   5.7354  193.244   6.4819  126.607   2.2650  138.580   2.3387 -11.97254 3.255750 
1 1 1   23    2   20 o   99.919   1.4842  100.259   2.0936  109.511   4.3530   91.687   4.0335  104.357   2.0856   95.481   2.1122 8.876144 2.968402 
1 1 1   23    2   21 o   73.068   1.4809   53.509   1.5227   62.027   3.2563   46.028   2.8600   78.511   2.0738   67.624   2.1147 10.88763 2.961825 
1 1 1   23    2   22 o   38.929   1.8989   15.372   1.0405   14.736   2.1688   15.959   1.9999   38.124   2.8444   39.734   2.5166 -1.609146 3.797887 
1 1 1   23    2   23 o   32.942   1.9731   11.100   0.9002   10.285   1.9814   11.778   1.6497   31.763   3.1191   34.120   2.4174 -2.357481 3.946222 
1 1 1   23    2   24 o   70.529   1.4762   49.845   1.4615   42.649   2.6788   58.485   3.2164   64.982   2.0612   76.076   2.1139 -11.09451 2.952470 
1 1 1   23    2   25 o   20.440   3.3630   4.6087   0.9549   4.8415   1.8678   4.3653   1.9538   21.028   4.5690   19.851   4.9359 1.177002 6.725963 
1 1 1   23    2   26 o   52.472   1.5442   27.651   1.1345   31.933   2.5467   24.210   2.0459   56.068   2.2711   48.877   2.0930 7.191097 3.088407 
1 1 1   23    2   27 o   16.062   3.0862   2.5912   0.8182   5.0442   1.7971   0.5407   1.5022   21.441   4.3425   10.682   4.3865 10.75859 6.172418 
1 1 1   23    2   28 o   13.372   3.9189   1.0334   1.1320   1.2687   1.7541   0.6052   3.1918   12.533   4.8726   14.212   6.1391 -1.678409 7.837802 
1 1 1   23    2   29 o   19.492   3.1675   4.3209   0.8616   5.1825   1.7050   3.4406   1.7418   21.655   4.0860   17.330   4.8411 4.325630 6.334943 
1 1 1   23    2   30 o   24.142   2.8454   6.4003   0.9361   5.7170   1.9538   7.0287   1.7971   22.523   4.4965   25.761   3.4881 -3.237593 5.690810 
1 1 1   23    2   31 o   12.951   3.7717   1.1076   1.0768   2.3255   2.6204   0.2580   1.8278   15.135   5.9408   10.768   4.6485 4.367014 7.543327 
1 1 1   23    2   32 o   17.075   3.9056   3.5044   1.0413   4.7677   2.5559   2.6358   1.7572   19.183   6.0033   14.967   4.9975 4.215638 7.811168 
1 1 1   23    2   33 o   36.693   2.1483   14.356   1.1131   14.036   2.2764   14.663   2.1780   36.213   3.1430   37.173   2.9296 -0.9601822 4.296664 
1 1 1   23    2   34 o   39.038   2.4010   16.739   1.3108   19.043   2.5897   14.377   2.6542   42.069   3.0779   36.006   3.6858 6.063641 4.801923 
1 1 1   23    3    0 o  128.461   1.5285  165.462   2.7684  173.233   5.4006  157.289   5.6801  131.566   2.0524  125.355   2.2656 6.211243 3.057022 
1 1 1   23    3    1 o   83.569   1.4690   69.806   1.7334   67.200   3.3270   72.640   3.6188   81.944   2.0300   85.193   2.1239 -3.249420 2.938013 
1 1 1   23    3    2 o  356.624   3.3496  1269.70   16.763  1385.33   36.932  1173.60   30.695  371.326   4.9729  341.922   4.4887 29.40402 6.699111 
1 1 1   23    3    3 f   88.198   1.3819   77.445   1.7095   83.306   3.7663   72.573   3.1304   91.235   2.0641   85.162   1.8379 6.072838 2.763727 
1 1 1   23    3    4 o  156.248   1.7461  244.429   3.8574  252.300   7.7814  236.691   7.6493  158.744   2.4509  153.753   2.4875 4.991638 3.492103 
1 1 1   23    3    5 o  237.016   2.3519  562.413   7.8703  583.277   16.432  543.234   15.105  241.216   3.4061  232.815   3.2440 8.400833 4.703722 
1 1 1   23    3    6 o  108.641   1.4330  117.726   2.1915  125.715   4.7186  110.798   4.0919  112.066   2.1053  105.215   1.9445 6.851074 2.865902 
1 1 1   23    3    7 o   84.045   1.4305   70.600   1.6910   72.478   3.6280   68.960   3.1672   85.085   2.1320   83.005   1.9079 2.080940 2.861004 
1 1 1   23    3    8 o  172.829   1.8896  297.405   4.5696  277.653   8.2790  321.737   10.199  166.488   2.4864  179.171   2.8462 -12.68288 3.779255 
1 1 1   23    3    9 o  114.436   1.7655  131.844   2.8278  140.105   5.3514  122.588   5.9965  118.274   2.2623  110.597   2.7110 7.677612 3.530927 
1 1 1   23    3   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    3   11 o  138.693   1.7471  193.005   3.4220  206.561   6.8936  179.641   6.7953  143.542   2.4012  133.843   2.5385 9.699600 3.494277 
1 1 1   23    3   12 o  111.115   1.5165  123.590   2.3752  127.033   5.0258  120.505   4.5035  112.570   2.2323  109.660   2.0534 2.909752 3.033086 
1 1 1   23    3   13 o  184.436   2.1386  342.080   5.5733  356.785   11.114  327.291   11.179  188.436   2.9491  180.435   3.0978 8.001175 4.277118 
1 1 1   23    3   14 o   47.543   1.3810   22.540   0.9224   20.844   1.6988   24.554   2.0183   45.602   1.8627   49.484   2.0394 -3.881912 2.761970 
1 1 1   23    3   15 o   31.288   2.1143   9.8113   0.9246   7.6616   1.7172   12.319   2.0029   27.582   3.1129   34.994   2.8619 -7.411444 4.228545 
1 1 1   23    3   16 o   52.469   1.5437   27.502   1.1315   26.164   2.0459   29.156   2.5313   51.066   2.0033   53.873   2.3494 -2.807201 3.087473 
1 1 1   23    3   17 o  173.626   1.9407  302.894   4.7277  312.865   10.294  294.426   8.7429  176.182   2.9215  171.070   2.5554 5.111969 3.881361 
1 1 1   23    3   18 f   65.479   1.3170   42.967   1.2158   37.982   2.3316   48.399   2.5405   61.512   1.8953   69.446   1.8292 -7.933846 2.633989 
1 1 1   23    3   19 o   96.598   1.5728   94.005   2.1427   85.958   4.2824  102.064   4.2885   92.430   2.3165  100.766   2.1279 -8.336067 3.145556 
1 1 1   23    3   20 o   66.956   1.4568   45.366   1.3597   48.448   2.5436   41.825   2.9215   69.454   1.8311   64.458   2.2662 4.995956 2.913532 
1 1 1   23    3   21 o   68.776   1.4158   47.588   1.3729   53.262   2.8232   42.215   2.6726   72.781   1.9395   64.771   2.0631 8.009026 2.831640 
1 1 1   23    3   22 o   65.634   1.4435   42.838   1.3188   49.048   3.0413   38.084   2.3286   69.747   2.1802   61.521   1.8925 8.225849 2.887034 
1 1 1   23    3   23 o   24.917   3.1773   6.5789   1.0898   5.4712   2.1228   7.7476   2.2395   22.459   4.8632   27.376   4.0903 -4.917021 6.354620 
1 1 1   23    3   24 o   32.402   2.5071   11.290   1.0719   15.213   2.0797   7.1178   2.2118   38.674   2.6888   26.131   4.2322 12.54280 5.014159 
1 1 1   23    3   25 o   12.745   3.5752   1.0711   0.9521   1.5268   2.1228   0.7004   1.7265   13.879   5.3676   11.610   4.7242 2.268730 7.150416 
1 1 1   23    3   26 o   23.192   3.2082   5.7540   0.9949   7.3298   2.3593   4.6049   1.7203   25.857   4.7390   20.527   4.3257 5.329107 6.416378 
1 1 1   23    3   27 o   59.869   1.4515   35.986   1.2140   40.916   2.7525   32.096   2.1719   63.448   2.1691   56.290   1.9292 7.157887 2.902922 
1 1 1   23    3   28 o   51.812   1.6769   27.347   1.2241   30.413   2.6235   24.665   2.2948   54.506   2.4066   49.119   2.3360 5.387077 3.353884 
1 1 1   23    3   29 o   17.135   3.7798   3.3814   1.0107   3.6895   2.1535   3.1089   1.9046   17.779   5.4998   16.491   5.1866 1.287718 7.559651 
1 1 1   23    3   30 o   47.735   2.0129   23.878   1.3386   21.280   2.8293   26.210   2.5405   45.053   3.1400   50.417   2.5196 -5.363884 4.025890 
1 1 1   23    3   31 o   18.444   3.8499   4.1176   1.0665   4.4083   2.3224   3.8707   1.9722   18.922   5.6833   17.967   5.1948 0.9549923 7.699748 
1 1 1   23    3   32 o   35.021   2.4924   13.229   1.2066   14.190   2.7955   12.500   2.1228   35.815   3.9027   34.227   3.1010 1.588848 4.984707 
1 1 1   23    3   33 o   11.881   3.8642  -0.9283   1.5103   0.2949   2.6081  -2.6112   3.5881   12.190   5.3967   11.571   5.5320 0.6186771 7.728383 
1 1 1   23    3   34 o   23.209   3.6703   6.6992   1.2464   10.135   2.6941   3.7417   2.3194   29.452   4.5737   16.966   5.7415 12.48671 7.340558 
1 1 1   23    4    0 o  156.191   1.8413  244.011   4.0628  254.278   8.4296  234.458   7.8428  159.357   2.6449  153.026   2.5626 6.330627 3.682680 
1 1 1   23    4    1 o   89.109   1.4200   79.300   1.7828   76.235   3.3608   82.763   3.7970   87.282   1.9252   90.936   2.0877 -3.654617 2.839911 
1 1 1   23    4    2 o  107.348   1.3429  114.914   2.0298  107.950   3.7939  122.926   4.3653  103.866   1.8264  110.831   1.9694 -6.964996 2.685880 
1 1 1   23    4    3 o  112.461   1.4360  125.589   2.2578  138.049   5.0749  115.602   4.0673  117.441   2.1606  107.481   1.8921 9.959892 2.872014 
1 1 1   23    4    4 o  229.845   2.3832  529.490   7.7465  533.560   15.587  525.468   15.400  230.722   3.3779  228.969   3.3629 1.753830 4.766499 
1 1 1   23    4    5 o  128.541   1.6371  165.298   2.9721  169.408   6.1686  161.477   5.7354  130.078   2.3711  127.004   2.2580 3.074577 3.274224 
1 1 1   23    4    6 o  154.391   1.7198  236.994   3.7300  210.963   6.8475  268.139   8.1930  145.152   2.3587  163.630   2.5035 -18.47847 3.439654 
1 1 1   23    4    7 o   74.235   1.3603   55.126   1.4183   45.742   2.7064   65.458   2.9798   67.598   2.0018   80.871   1.8423 -13.27287 2.720587 
1 1 1   23    4    8 o   64.034   1.4198   40.313   1.2651   50.236   2.9338   32.791   2.2241   70.835   2.0708   57.233   1.9431 13.60239 2.839683 
1 1 1   23    4    9 o   57.528   1.6330   32.963   1.2960   45.395   2.8846   22.822   2.3531   67.328   2.1422   47.728   2.4652 19.60058 3.265913 
1 1 1   23    4   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    4   11 o   80.098   1.3841   64.193   1.5587   65.437   3.3454   63.108   2.9184   80.816   2.0698   79.381   1.8382 1.434975 2.768217 
1 1 1   23    4   12 o   17.529   3.3109   3.2021   0.8341   2.8846   1.5729   3.5604   1.7756   16.639   4.5830   18.420   4.7796 -1.781569 6.621788 
1 1 1   23    4   13 o   63.781   1.3587   40.752   1.2244   38.016   2.3962   43.610   2.5037   61.592   1.9452   65.971   1.8976 -4.379566 2.717448 
1 1 1   23    4   14 o   45.899   1.5257   20.795   0.9761   25.504   2.2456   17.176   1.7265   50.416   2.2271   41.382   2.0860 9.034035 3.051450 
1 1 1   23    4   15 o   93.473   1.4292   87.441   1.8852   93.195   3.9721   82.244   3.5881   96.387   2.0605   90.558   1.9811 5.829697 2.858389 
1 1 1   23    4   16 o   45.170   1.4051   20.431   0.8952   19.529   1.6988   21.436   1.8924   44.122   1.9251   46.218   2.0472 -2.095440 2.810196 
1 1 1   23    4   17 o  105.403   1.4208  111.074   2.1063  104.279   3.9107  119.006   4.5650  101.941   1.9181  108.865   2.0966 -6.924232 2.841648 
1 1 1   23    4   18 o   36.271   2.0342   13.307   1.0339   13.732   1.9415   12.823   2.2118   36.919   2.6294   35.623   3.1045 1.295372 4.068387 
1 1 1   23    4   19 o  103.681   1.5054  107.510   2.1823  114.309   4.8660  101.981   3.9567  106.598   2.2824  100.764   1.9634 5.834389 3.010701 
1 1 1   23    4   20 o   59.133   1.5838   35.659   1.2936   45.456   2.6388   26.238   2.5375   67.251   1.9619   51.015   2.4870 16.23548 3.167676 
1 1 1   23    4   21 o   57.760   1.4109   33.606   1.1477   37.994   2.3439   29.396   2.2487   61.475   1.9064   54.045   2.0804 7.429329 2.821789 
1 1 1   23    4   22 o   40.767   1.9864   16.796   1.1419   18.395   2.4269   15.375   2.1565   42.586   2.8494   38.949   2.7684 3.636658 3.972810 
1 1 1   23    4   23 o   23.683   2.9384   5.9401   0.9375   6.2484   1.6988   5.5603   2.0920   24.699   3.4391   22.667   4.7655 2.031807 5.876849 
1 1 1   23    4   24 o   48.701   1.6194   23.787   1.1057   20.168   2.0122   28.201   2.4545   44.638   2.2539   52.764   2.3259 -8.126171 3.238817 
1 1 1   23    4   25 o   12.249   3.7837  -0.2758   1.2604   0.5560   2.3163  -1.2687   2.7648   12.757   5.3586   11.740   5.3432 1.017775 7.567354 
1 1 1   23    4   26 o   88.643   1.6317   80.131   2.0298   83.933   3.8615   75.918   4.2793   90.978   2.1222   86.308   2.4791 4.670502 3.263389 
1 1 1   23    4   27 o   56.803   1.5496   32.976   1.2274   40.741   2.5405   25.719   2.3747   63.383   2.0041   50.223   2.3641 13.15993 3.099280 
1 1 1   23    4   28 o   72.973   1.5669   54.227   1.6142   50.421   3.0904   58.389   3.3792   70.309   2.1978   75.636   2.2338 -5.327744 3.133717 
1 1 1   23    4   29 o   47.002   2.1764   22.835   1.4070   25.009   3.3362   21.249   2.4330   48.674   3.4271   45.330   2.6837 3.343964 4.352777 
1 1 1   23    4   30 o   12.349   3.4865   1.0938   0.9262   0.5038   2.1535   1.5391   1.6251   11.962   5.1014   12.736   4.7537 -0.7738209 6.972935 
1 1 1   23    4   31 o   27.297   2.7770   7.9981   1.0256   9.0347   2.5467   7.2991   1.7172   28.403   4.4831   26.190   3.2784 2.213051 5.553940 
1 1 1   23    4   32 o   22.257   3.3763   5.7828   1.0125   7.2468   2.3777   4.6971   1.7633   24.546   5.0167   19.968   4.5201 4.578556 6.752635 
1 1 1   23    4   33 o   38.312   2.1837   15.608   1.1696   16.878   2.6143   14.580   2.1166   39.530   3.3067   37.094   2.8531 2.436260 4.367404 
1 1 1   23    4   34 o   36.401   2.7463   14.833   1.4087   15.643   2.9983   14.116   2.6573   37.182   4.0319   35.621   3.7300 1.561611 5.492598 
1 1 1   23    5    0 o   88.318   1.4308   78.210   1.7813   74.256   3.6587   81.961   3.4714   86.135   2.1238   90.501   1.9179 -4.365410 2.861620 
1 1 1   23    5    1 o  121.683   2.2254   0.0000   0.0000  ?   ?   148.208   5.4159  ?   ?   121.683   2.2254      ?      ? 
1 1 1   23    5    2 o  102.250   1.4416  103.271   2.0520  118.641   4.7339   91.512   3.6219  108.872   2.1741   95.629   1.8937 13.24383 2.883198 
1 1 1   23    5    3 o  145.872   1.7415  212.677   3.5857  193.818   6.8843  233.177   7.4834  139.134   2.4740  152.610   2.4518 -13.47607 3.483096 
1 1 1   23    5    4 o  189.560   2.0271  359.827   5.4220  362.834   11.311  357.058   10.414  190.308   2.9718  188.811   2.7578 1.496765 4.054251 
1 1 1   23    5    5 o  178.974   1.9392  320.599   4.9042  310.170   9.5078  331.708   10.128  175.975   2.7015  181.973   2.7829 -5.998230 3.878485 
1 1 1   23    5    6 o  171.630   1.8926  294.862   4.5908  281.767   8.9395  308.687   9.4372  167.717   2.6651  175.543   2.6880 -7.826508 3.785218 
1 1 1   23    5    7 o   92.625   1.4398   85.644   1.8813   93.014   3.9813   79.043   3.5666   96.390   2.0652   88.859   2.0069 7.530930 2.879697 
1 1 1   23    5    8 o  113.662   2.0338   0.0000   0.0000  ?   ?   129.343   4.6234  ?   ?   113.662   2.0338      ?      ? 
1 1 1   23    5    9 o  144.814   1.7943  210.115   3.6744  213.639   7.4342  206.672   7.2653  146.014   2.5457  143.615   2.5294 2.398773 3.588698 
1 1 1   23    5   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    5   11 o  125.381   1.6013  157.569   2.8392  156.684   5.6525  158.463   5.7047  125.027   2.2605  125.734   2.2686 -0.7066116 3.202534 
1 1 1   23    5   12 f  146.623   1.8221  215.774   3.7700  217.427   7.2837  214.001   7.8152  147.224   2.4737  146.021   2.6760 1.202972 3.644207 
1 1 1   23    5   13 o   26.828   2.0128   7.4009   0.7382   8.8904   1.4008   5.7416   1.5606   29.769   2.3528   23.888   3.2665 5.881174 4.025620 
1 1 1   23    5   14 o   42.449   1.5680   18.117   0.9323   17.612   2.0060   18.555   1.7418   41.883   2.3948   43.014   2.0247 -1.131107 3.135983 
1 1 1   23    5   15 o   59.278   1.4281   35.221   1.1962   34.164   2.3224   36.345   2.4668   58.364   1.9896   60.192   2.0491 -1.828850 2.856125 
1 1 1   23    5   16 o   49.356   1.4852   24.477   1.0349   23.556   2.1074   25.365   2.0337   48.436   2.1754   50.276   2.0225 -1.839664 2.970359 
1 1 1   23    5   17 o   96.375   1.5307   93.018   2.0318   95.407   4.7217   91.214   3.5666   97.403   2.4238   95.347   1.8703 2.056778 3.061499 
1 1 1   23    5   18 o   11.592   3.2968   0.5780   0.8213   0.0184   1.4531   1.3056   1.8893   9.8428   4.1938   13.340   5.0881 -3.497524 6.593645 
1 1 1   23    5   19 o   25.821   2.5531   6.8782   0.8871   4.8630   1.6650   9.1761   1.8985   21.521   4.0177   30.120   3.1515 -8.599396 5.106228 
1 1 1   23    5   20 o   19.017   3.6743   3.8185   1.0610   2.2979   2.0828   5.3975   2.1627   15.587   5.4312   22.448   4.9502 -6.860984 7.348657 
1 1 1   23    5   21 o   18.693   3.0761   3.7247   0.7957   3.8584   1.6957   3.6065   1.4991   18.985   4.5240   18.401   4.1693 0.5839806 6.152216 
1 1 1   23    5   22 o   21.416   3.3376   4.9533   0.9786   5.1671   1.8155   4.7032   2.1228   22.030   4.2731   20.801   5.1283 1.229225 6.675250 
1 1 1   23    5   23 o   10.010   3.2336  -0.7139   0.8568  -0.3379   1.2472  -1.5391   2.7371   8.4704   3.7433   11.550   5.2738 -3.079538 6.467206 
1 1 1   23    5   24 o   12.375   3.7446   0.1038   1.1653   0.8202   1.9845  -0.9155   2.8232   12.472   5.0683   12.277   5.5138 0.1953754 7.489296 
1 1 1   23    5   25 o   43.556   1.8751   19.341   1.1547   18.816   2.2671   19.885   2.3531   42.958   2.6388   44.154   2.6647 -1.195114 3.750178 
1 1 1   23    5   26 o   32.033   2.3078   10.722   1.0023   11.397   1.7633   9.8335   2.3224   33.394   2.6402   30.672   3.7859 2.722166 4.615597 
1 1 1   23    5   27 o   22.044   3.4634   5.4485   1.0494   5.5112   1.9968   5.3791   2.2118   22.290   4.6331   21.798   5.1492 0.4921799 6.926699 
1 1 1   23    5   28 o   67.461   1.7056   46.457   1.6217   52.095   3.4468   41.447   3.0628   71.310   2.4168   63.613   2.4074 7.697670 3.411179 
1 1 1   23    5   29 o   30.372   2.8133   10.150   1.1338   7.0840   2.2180   13.357   2.3194   25.088   4.5913   35.656   3.2524 -10.56787 5.626538 
1 1 1   23    5   30 o   37.707   2.6503   15.286   1.4003   14.337   2.9491   16.143   2.6665   36.376   4.0536   39.039   3.4152 -2.662506 5.300515 
1 1 1   23    5   31 o   19.627   3.7387   4.5241   1.1146   7.2131   2.5129   2.3808   2.0029   24.553   5.2691   14.700   5.3055 9.853265 7.477459 
1 1 1   23    5   32 o   15.094   3.8327   2.1147   1.2351   4.0059   1.9569  -1.1213   3.3485   18.017   5.1633   12.172   5.6657 5.844780 7.665453 
1 1 1   23    5   33 o   15.611   4.3844   2.7802   1.4008   2.3962   2.3685   3.3362   3.4283   14.655   5.6693   16.566   6.6895 -1.911916 8.768728 
1 1 1   23    5   34 o   19.145   4.9272   4.3130   1.6627   11.425   4.8230   0.5714   2.5375   26.082   8.2606   12.209   5.3734 13.87270 9.854477 
1 1 1   23    6    0 o   95.262   1.4499   90.592   1.9436   86.956   3.6342   94.771   4.1779   93.216   1.9493   97.308   2.1468 -4.091270 2.899729 
1 1 1   23    6    1 o   93.071   1.8649   0.0000   0.0000  ?   ?    86.679   3.4714  ?   ?    93.071   1.8649      ?      ? 
1 1 1   23    6    2 o  198.137   2.9319   0.0000   0.0000  ?   ?   393.246   11.618  ?   ?   198.137   2.9319      ?      ? 
1 1 1   23    6    3 o   69.496   1.4479   48.177   1.4184   43.002   2.6819   53.987   3.0106   65.548   2.0457   73.445   2.0495 -7.896805 2.895784 
1 1 1   23    6    4 o  193.102   2.0037  374.065   5.4608  351.338   11.022  396.380   10.823  187.268   2.9429  198.937   2.7201 -11.66866 4.007483 
1 1 1   23    6    5 o  127.273   1.5251  162.268   2.7370  164.819   5.2715  159.514   5.6924  128.320   2.0541  126.226   2.2549 2.094536 3.050170 
1 1 1   23    6    6 o   79.206   1.2692   61.142   1.3813   50.961   2.3378   75.845   3.3761   71.364   1.6379   87.048   1.9392 -15.68477 2.538395 
1 1 1   23    6    7 o   66.407   1.3483   44.291   1.2556   36.609   2.4484   52.378   2.5774   60.472   2.0244   72.341   1.7814 -11.86943 2.696593 
1 1 1   23    6    8 f   73.425   1.7802   0.0000   0.0000  ?   ?    53.963   2.6143  ?   ?    73.425   1.7802      ?      ? 
1 1 1   23    6    9 o   64.888   2.4219   42.253   2.1710   42.384   4.9643   42.151   3.8584   64.946   3.8219   64.829   2.9759 0.1176605 4.843816 
1 1 1   23    6   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    6   11 o   71.816   1.3503   51.721   1.3685   49.938   2.8047   53.419   2.6726   70.601   1.9863   73.031   1.8298 -2.429207 2.700676 
1 1 1   23    6   12 o   49.711   1.4548   24.013   0.9861   15.895   1.6773   35.595   2.3931   39.822   2.1060   59.599   2.0076 -19.77725 2.909629 
1 1 1   23    6   13 o   74.385   1.2174   55.365   1.2777   61.394   2.6542   49.769   2.4637   78.286   1.6952   70.483   1.7478 7.803879 2.434820 
1 1 1   23    6   14 o   47.983   1.3052   23.051   0.8824   26.284   1.8432   20.082   1.6927   51.209   1.7997   44.756   1.8910 6.453331 2.610488 
1 1 1   23    6   15 o  104.886   1.4624  110.129   2.1648  120.026   4.5435  101.121   4.1349  109.376   2.0770  100.396   2.0593 8.979881 2.924824 
1 1 1   23    6   16 o   38.575   1.6913   14.872   0.9180   13.034   1.7080   17.007   1.9845   36.015   2.3713   41.134   2.4122 -5.119625 3.382586 
1 1 1   23    6   17 o   9.9305   3.0030  -0.0749   0.7526   0.3379   1.3455  -0.5990   1.7080   10.080   4.1475   9.7806   4.3439 0.2999268 6.005938 
1 1 1   23    6   18 o   24.284   2.6744   6.2444   0.8489   3.4406   1.5944   9.4372   1.8155   17.999   4.4488   30.570   2.9695 -12.57101 5.348844 
1 1 1   23    6   19 o   45.277   1.7800   20.681   1.1366   19.827   2.3347   21.492   2.2149   44.349   2.6322   46.205   2.3968 -1.856197 3.559962 
1 1 1   23    6   20 o   33.183   1.8127   11.093   0.8457   13.038   1.7818   9.3358   1.6097   35.957   2.4776   30.409   2.6468 5.547720 3.625472 
1 1 1   23    6   21 o   80.141   1.4381   64.639   1.6297   65.569   3.2440   63.701   3.2747   80.726   2.0093   79.556   2.0581 1.170059 2.876297 
1 1 1   23    6   22 o   44.388   1.8136   20.241   1.1035   17.581   2.4392   22.438   2.0152   41.604   2.9314   47.172   2.1360 -5.568287 3.627118 
1 1 1   23    6   23 o   18.166   3.1925   3.3736   1.0283   6.1102   1.7449  -0.5530   2.5037   24.385   3.5778   11.946   5.2883 12.43890 6.384916 
1 1 1   23    6   24 o   12.684   3.5958   0.9305   0.9828   1.4991   2.1135   0.4362   1.8371   13.875   5.3580   11.494   4.7969 2.380544 7.191534 
1 1 1   23    6   25 o   16.232   3.6617   2.7928   0.9597   2.1228   1.8586   3.5082   1.9845   14.632   5.1275   17.833   5.2288 -3.200641 7.323311 
1 1 1   23    6   26 o   64.404   1.6739   42.237   1.5231   42.821   2.9860   41.629   3.1089   64.890   2.3008   63.918   2.4319 0.9719048 3.347829 
1 1 1   23    6   27 o   60.587   1.7637   37.388   1.5056   42.126   3.2102   33.202   2.8355   64.185   2.5008   56.989   2.4877 7.196186 3.527403 
1 1 1   23    6   28 o   74.709   1.8455   57.393   1.9488   60.073   3.9936   54.838   3.8062   76.409   2.6133   73.009   2.6067 3.399734 3.691095 
1 1 1   23    6   29 o   35.493   2.6439   13.466   1.3167   15.827   2.7156   11.244   2.5559   38.650   3.5131   32.336   3.9521 6.313820 5.287807 
1 1 1   23    6   30 o   10.994   3.2260   0.0174   0.8174  -1.3609   1.3210   2.2548   2.1443   7.2491   3.4242   14.738   5.4685 -7.489363 6.452075 
1 1 1   23    6   31 o   27.386   2.8046   8.1016   1.0707   6.9734   1.8954   9.5662   2.4607   25.359   3.7372   29.413   4.1830 -4.054472 5.609292 
1 1 1   23    6   32 o   10.931   3.3915   0.0488   1.0151   0.8018   1.6988  -1.0691   2.5221   11.175   4.6350   10.687   4.9523 0.4880905 6.782963 
1 1 1   23    6   33 f   16.610   3.6735   3.3559   1.0237   4.8845   2.0582   1.8432   2.0367   19.819   5.1475   13.401   5.2422 6.417774 7.346929 
1 1 1   23    6   34 o   54.338   3.1802   35.011   2.0144   31.245   5.7323   37.051   3.1058   49.464   5.7945   59.213   2.6226 -9.748768 6.360313 
1 1 1   23    7    0 o   64.169   1.8599   0.0000   0.0000  ?   ?    41.205   2.3869  ?   ?    64.169   1.8599      ?      ? 
1 1 1   23    7    1 o   83.019   1.7521   0.0000   0.0000  ?   ?    68.963   2.9092  ?   ?    83.019   1.7521      ?      ? 
1 1 1   23    7    2 o  241.361   3.1552   0.0000   0.0000  ?   ?   583.716   15.231  ?   ?   241.361   3.1552      ?      ? 
1 1 1   23    7    3 o  248.347   3.3262   0.0000   0.0000  ?   ?   618.184   16.521  ?   ?   248.347   3.3262      ?      ? 
1 1 1   23    7    4 o  111.230   1.5298  122.873   2.3768  113.452   4.2701  134.701   5.3606  106.467   2.0054  115.993   2.3108 -9.525864 3.059592 
1 1 1   23    7    5 o  137.925   1.6676  190.499   3.2493  177.598   6.3959  203.821   6.6048  133.175   2.4013  142.676   2.3146 -9.500244 3.335229 
1 1 1   23    7    6 o   44.713   1.5959   20.079   0.9859   14.168   1.8432   26.877   2.1197   37.612   2.4503   51.815   2.0454 -14.20362 3.191828 
1 1 1   23    7    7 o  114.285   1.5758  131.002   2.5411  122.358   5.1241  139.506   5.0411  110.533   2.3179  118.038   2.1354 -7.504807 3.151603 
1 1 1   23    7    8 f   83.736   1.6945   69.806   1.9907   64.380   3.6403   76.354   4.3930   80.174   2.2702   87.297   2.5161 -7.122864 3.388915 
1 1 1   23    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    7   10 f  127.354   2.3614  161.567   4.2082  180.234   9.4433  146.562   7.5909  133.898   3.5263  120.809   3.1417 13.08820 4.722834 
1 1 1   23    7   11 o   63.975   1.2917   40.996   1.1679   43.211   2.3654   38.836   2.3071   65.683   1.8006   62.267   1.8526 3.416344 2.583475 
1 1 1   23    7   12 o  213.317   2.1396  457.193   6.4512  453.307   12.629  461.251   13.188  212.409   2.9728  214.226   3.0781 -1.816849 4.279269 
1 1 1   23    7   13 o   26.428   2.3750   7.5413   0.7885   4.2670   1.6036   10.709   1.5514   20.190   4.1139   32.666   2.3745 -12.47632 4.750001 
1 1 1   23    7   14 o   81.066   1.3851   65.913   1.5873   64.727   3.2041   67.077   3.1457   80.339   1.9941   81.793   1.9230 -1.453575 2.770262 
1 1 1   23    7   15 o   70.951   1.4777   50.336   1.4777   56.414   3.1427   44.940   2.7894   74.980   2.0957   66.923   2.0840 8.056664 2.955495 
1 1 1   23    7   16 o   75.057   1.5037   56.530   1.5709   56.884   3.5082   56.242   2.8447   75.239   2.3314   74.874   1.8996 0.3650131 3.007313 
1 1 1   23    7   17 o   94.703   1.3710   89.889   1.8276  104.036   3.8369   77.021   3.4898  101.817   1.8842   87.588   1.9922 14.22954 2.742081 
1 1 1   23    7   18 o   68.239   1.3912   46.811   1.3390   42.071   2.6327   51.717   2.7249   64.710   2.0342   71.768   1.8984 -7.057579 2.782424 
1 1 1   23    7   19 o   58.278   1.4880   34.010   1.2209   29.522   2.2979   39.097   2.6051   54.190   2.1202   62.366   2.0885 -8.176918 2.976088 
1 1 1   23    7   20 o   46.168   1.7717   21.372   1.1413   22.874   2.5713   20.174   2.0521   47.585   2.7017   44.752   2.2928 2.833782 3.543464 
1 1 1   23    7   21 o   41.255   1.6288   17.191   0.9464   16.512   1.9661   17.821   1.8248   40.449   2.4303   42.060   2.1692 -1.611439 3.257613 
1 1 1   23    7   22 o   52.234   1.5894   27.380   1.1674   23.587   2.1688   31.801   2.5283   48.340   2.2433   56.128   2.2522 -7.787842 3.178845 
1 1 1   23    7   23 o   15.361   3.5483   2.4110   0.8956   1.8862   1.7449   2.9645   1.8401   14.076   4.9647   16.645   5.0709 -2.568355 7.096608 
1 1 1   23    7   24 o   27.828   2.6706   7.8919   1.0346   9.9994   2.3839   6.2761   1.8278   31.037   3.8403   24.619   3.7123 6.418674 5.341252 
1 1 1   23    7   25 o   33.351   2.0337   11.387   0.9574   11.333   1.9814   11.437   1.8524   33.246   2.9799   33.456   2.7685 -0.2093849 4.067495 
1 1 1   23    7   26 o   24.350   2.7319   6.2691   0.8744   6.4696   2.1228   6.1286   1.4868   24.310   4.5347   24.390   3.0480 -0.8012199E-01 5.463863 
1 1 1   23    7   27 o   12.402   3.5745   0.7565   1.0144   1.6650   2.0552  -0.1290   2.0029   13.845   5.2991   10.958   4.7987 2.887149 7.149002 
1 1 1   23    7   28 o   65.538   1.5710   43.724   1.4512   47.017   3.0966   40.821   2.7310   67.815   2.2831   63.262   2.1585 4.552849 3.141921 
1 1 1   23    7   29 o   13.569   3.6106   0.5919   1.1862   3.3976   2.0490  -3.2655   2.8170   17.115   5.3789   10.023   4.8181 7.092338 7.221297 
1 1 1   23    7   30 o   26.805   2.8196   7.9533   1.0063   5.4374   1.9261   10.706   2.1074   21.813   4.5627   31.797   3.3138 -9.983856 5.639125 
1 1 1   23    7   31 o   20.917   3.5327   5.2285   1.0266   5.5910   1.8739   4.7892   2.2702   22.098   4.3961   19.736   5.5313 2.361889 7.065468 
1 1 1   23    7   32 o   21.662   3.5732   5.7033   1.0816   4.4483   2.0582   7.0932   2.2794   18.928   5.2544   24.396   4.8438 -5.468531 7.146388 
1 1 1   23    7   33 o   20.323   3.6869   5.1249   1.0567   5.9720   2.3501   4.4329   1.9200   21.706   5.4232   18.939   4.9962 2.767061 7.373791 
1 1 1   23    7   34 o   21.767   4.2510   6.5639   1.3051   4.8261   5.1241   7.1578   1.7510   18.011   7.7793   25.523   3.4303 -7.512535 8.502034 
1 1 1   23    8    0 o  133.632   1.7608  178.780   3.3274  180.689   6.7246  176.910   6.5864  134.337   2.5029  132.927   2.4774 1.410385 3.521662 
1 1 1   23    8    1 o   57.762   1.3593   33.359   1.1095   35.070   2.2886   31.749   2.1535   59.198   1.9331   56.326   1.9116 2.871983 2.718638 
1 1 1   23    8    2 o  122.294   2.1427   0.0000   0.0000  ?   ?   149.702   5.2408  ?   ?   122.294   2.1427      ?      ? 
1 1 1   23    8    3 o   45.357   1.5438   20.545   0.9880   21.937   2.0859   19.292   1.8770   46.812   2.2279   43.901   2.1377 2.910835 3.087669 
1 1 1   23    8    4 o  124.803   1.6395  155.962   2.8898  144.031   5.6740  168.346   5.8890  119.936   2.3654  129.671   2.2708 -9.735542 3.278957 
1 1 1   23    8    5 o   57.307   1.4008   33.037   1.1244   30.566   2.3716   35.263   2.1381   55.255   2.1460   59.359   1.8010 -4.103821 2.801599 
1 1 1   23    8    6 o   79.009   1.6913   0.0000   0.0000  ?   ?    62.472   2.6726  ?   ?    79.009   1.6913      ?      ? 
1 1 1   23    8    7 o  147.042   2.4235   0.0000   0.0000  ?   ?   216.579   7.1270  ?   ?   147.042   2.4235      ?      ? 
1 1 1   23    8    8 o   91.128   1.7126   82.827   2.1983   74.720   4.1134   92.132   4.7217   86.363   2.3815   95.893   2.4619 -9.530182 3.425274 
1 1 1   23    8    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    8   10 o   14.993   3.2160   2.0054   0.8588   0.0246   1.8616   3.7018   1.5944   11.194   4.7576   18.792   4.3286 -7.597255 6.432049 
1 1 1   23    8   11 o   58.713   1.3819   34.586   1.1451   32.115   2.2948   37.048   2.2856   56.612   2.0268   60.814   1.8792 -4.201962 2.763887 
1 1 1   23    8   12 o   10.029   2.9448   0.2354   0.6882   0.3686   1.3148   0.0891   1.4438   10.075   4.1149   9.9823   4.2136 0.9300423E-01 5.889573 
1 1 1   23    8   13 o   91.771   1.4664   84.458   1.9031   84.769   3.8246   84.151   3.7878   91.938   2.0800   91.604   2.0675 0.3338776 2.932734 
1 1 1   23    8   14 o   20.730   2.9258   4.6242   0.8376   2.5098   1.7050   6.6662   1.6466   15.737   4.8988   25.724   3.2005 -9.987254 5.851657 
1 1 1   23    8   15 o   37.872   1.9772   14.454   1.0558   12.991   2.0859   15.953   2.1381   35.920   2.9035   39.824   2.6845 -3.903801 3.954321 
1 1 1   23    8   16 o  127.490   1.6718  162.978   2.9830  167.995   6.5679  158.804   5.4651  129.233   2.5411  125.747   2.1731 3.485985 3.343574 
1 1 1   23    8   17 o   21.541   3.3424   4.9273   0.9906   5.0350   1.9569   4.8169   2.0060   21.797   4.6286   21.285   4.8231 0.5122147 6.684722 
1 1 1   23    8   18 f   67.749   1.3735   45.790   1.3076   39.159   2.4177   53.600   2.8477   62.444   1.9359   73.054   1.9491 -10.61042 2.747086 
1 1 1   23    8   19 o   51.689   1.5715   26.848   1.1470   27.838   2.3931   25.937   2.2026   52.595   2.2750   50.782   2.1687 1.813454 3.143078 
1 1 1   23    8   20 o   68.535   1.3528   47.335   1.3043   44.900   2.7156   49.585   2.5098   66.812   2.0323   70.258   1.7862 -3.445702 2.705666 
1 1 1   23    8   21 o   95.619   1.7609   92.237   2.3724   90.188   4.4913   94.532   5.0289   94.538   2.3754   96.701   2.6002 -2.163406 3.521865 
1 1 1   23    8   22 o   43.351   1.6948   18.986   1.0384   18.156   2.0244   19.860   2.1320   42.380   2.3885   44.322   2.4051 -1.941933 3.389589 
1 1 1   23    8   23 o   35.927   1.8301   12.977   0.9211   15.732   2.0429   10.715   1.6773   39.364   2.5949   32.489   2.5813 6.874390 3.660129 
1 1 1   23    8   24 o   27.656   2.0562   7.8363   0.8007   8.1531   1.5452   7.4957   1.6620   28.273   2.7327   27.039   3.0732 1.233768 4.112459 
1 1 1   23    8   25 o   37.569   1.6916   14.374   0.8926   13.947   1.8924   14.755   1.6896   36.997   2.5574   38.142   2.2149 -1.145203 3.383221 
1 1 1   23    8   26 o   47.843   1.7333   22.697   1.1284   27.691   2.8293   19.384   1.8770   51.989   2.7210   43.696   2.1478 8.293968 3.466573 
1 1 1   23    8   27 o   30.540   2.0831   9.6459   0.8970   8.7275   1.7818   10.577   1.8063   29.033   3.0685   32.047   2.8182 -3.014147 4.166289 
1 1 1   23    8   28 o   23.560   2.6633   5.9444   0.8450   8.2207   1.8647   4.0581   1.5452   28.005   3.3292   19.114   4.1580 8.890833 5.326600 
1 1 1   23    8   29 o   10.592   3.4099  -1.2592   1.1465   0.2642   1.8217  -3.8461   3.0935   10.899   4.6714   10.285   4.9687 0.6143579 6.819775 
1 1 1   23    8   30 o   41.831   2.1827   18.533   1.2397   17.606   2.8938   19.228   2.1688   40.559   3.5675   43.103   2.5159 -2.544216 4.365367 
1 1 1   23    8   31 o   33.877   2.5448   12.378   1.2093   12.660   2.6204   12.137   2.2456   34.054   3.8474   33.700   3.3318 0.3541489 5.089553 
1 1 1   23    8   32 o   20.117   3.9330   5.1717   1.1889   6.0918   2.1658   4.0520   2.6358   22.504   4.9461   17.730   6.1164 4.773918 7.865993 
1 1 1   23    8   33 o   21.763   3.2045   6.4584   1.0490   1.3332   2.7587   9.6031   1.6927   13.458   5.7578   30.067   2.8148 -16.60876 6.408968 
1 1 1   23    8   34 o   29.340   4.6451   12.023   1.4981   12.055   5.3975   12.012   2.0736   25.380   8.7528   33.299   3.1136 -7.919695 9.290103 
1 1 1   23    9    0 o   84.653   1.8780   0.0000   0.0000  ?   ?    71.713   3.1795  ?   ?    84.653   1.8780      ?      ? 
1 1 1   23    9    1 o   89.731   1.4907   80.441   1.8884   75.645   3.6127   85.693   3.9567   86.935   2.0778   92.527   2.1382 -5.591682 2.981441 
1 1 1   23    9    2 o  157.066   2.5358   0.0000   0.0000  ?   ?   247.041   7.9657  ?   ?   157.066   2.5358      ?      ? 
1 1 1   23    9    3 o  155.846   2.3989   0.0000   0.0000  ?   ?   243.198   7.4772  ?   ?   155.846   2.3989      ?      ? 
1 1 1   23    9    4 o   74.267   1.6401   0.0000   0.0000  ?   ?    55.192   2.4361  ?   ?    74.267   1.6401      ?      ? 
1 1 1   23    9    5 o  108.143   1.5518  117.129   2.3723  113.943   4.7647  120.287   4.7247  106.675   2.2333  109.610   2.1553 -2.934143 3.103636 
1 1 1   23    9    6 o  101.449   2.0107   0.0000   0.0000  ?   ?   103.035   4.0796  ?   ?   101.449   2.0107      ?      ? 
1 1 1   23    9    7 o  106.757   1.6955  113.710   2.5495  129.248   5.4436  100.021   4.7954  113.589   2.3962   99.924   2.3995 13.66522 3.391062 
1 1 1   23    9    8 o   67.023   2.5112   44.918   2.3395   46.931   5.3115   43.334   4.1810   68.331   3.8866   65.715   3.1811 2.615532 5.022480 
1 1 1   23    9    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    9   10 o  167.269   2.5280   0.0000   0.0000  ?   ?   280.633   8.4572  ?   ?   167.269   2.5280      ?      ? 
1 1 1   23    9   11 o  131.975   1.7176  174.291   3.1976  185.367   6.7645  164.361   6.0641  135.932   2.4882  128.018   2.3685 7.914459 3.435225 
1 1 1   23    9   12 o   13.211   3.1508   1.5936   0.7141   0.9462   1.6650   2.0797   1.2503   12.206   4.7469   14.217   4.1445 -2.010333 6.301591 
1 1 1   23    9   13 o   32.989   2.1503   11.304   0.9561   15.031   1.8954   7.5110   1.9292   38.690   2.4495   27.288   3.5349 11.40150 4.300636 
1 1 1   23    9   14 o  109.788   1.4804  120.938   2.2970  120.327   4.6848  121.525   4.5066  109.508   2.1390  110.068   2.0472 -0.5594559 2.960819 
1 1 1   23    9   15 f   42.058   1.4775   17.533   0.8683   20.585   1.9722   15.133   1.5514   45.280   2.1778   38.835   1.9974 6.445137 2.955045 
1 1 1   23    9   16 o   67.821   1.4588   45.984   1.3919   42.848   2.5866   49.637   3.0136   65.339   1.9794   70.302   2.1433 -4.963867 2.917514 
1 1 1   23    9   17 o   31.275   2.5770   10.759   0.9585   17.821   2.0306   4.4452   1.8155   42.084   2.4126   20.466   4.5544 21.61711 5.153960 
1 1 1   23    9   18 o   34.868   1.9541   11.984   0.9333   14.291   2.2886   10.396   1.5759   37.605   3.0430   32.132   2.4523 5.472836 3.908143 
1 1 1   23    9   19 o   56.481   1.5506   31.956   1.2327   29.528   2.2948   34.775   2.6634   54.184   2.1176   58.778   2.2657 -4.593109 3.101194 
1 1 1   23    9   20 o   42.258   1.8048   18.406   1.0458   22.008   1.9937   14.432   2.1995   46.759   2.1319   37.758   2.9127 9.000408 3.609553 
1 1 1   23    9   21 o   15.163   3.3198   2.3024   0.8034   3.3515   1.7480   1.4100   1.4868   17.670   4.8157   12.657   4.5709 5.012335 6.639596 
1 1 1   23    9   22 o   46.428   1.5171   21.648   0.9623   22.429   2.2917   21.083   1.6589   47.087   2.4335   45.770   1.8122 1.317413 3.034127 
1 1 1   23    9   23 o   29.277   2.5826   9.0719   1.0253   6.8075   2.1688   11.102   1.9446   25.565   4.2419   32.990   2.9472 -7.425571 5.165228 
1 1 1   23    9   24 o   10.935   3.5311  -0.7899   1.0219  -1.0967   1.5421  -0.1874   3.0290   8.4638   3.9031   13.406   5.8856 -4.942232 7.062184 
1 1 1   23    9   25 o   43.005   2.1267   19.099   1.2798   17.378   2.6849   20.665   2.4453   41.041   3.2710   44.969   2.7189 -3.927677 4.253463 
1 1 1   23    9   26 o   13.429   3.9342   0.5176   1.2972   1.9538   2.2794  -1.3793   3.0106   14.759   5.6006   12.098   5.5268 2.661646 7.868419 
1 1 1   23    9   27 o   30.910   2.3251   9.8972   1.0086   8.1807   1.8739   11.898   2.1842   28.003   3.3460   33.818   3.2293 -5.815914 4.650150 
1 1 1   23    9   28 o   36.919   2.1962   14.180   1.1315   14.558   2.5129   13.870   2.0582   37.229   3.3749   36.609   2.8111 0.6208725 4.392300 
1 1 1   23    9   29 o   18.505   3.7881   3.9517   1.0125   4.2731   2.5405   3.7386   1.6835   18.908   5.9961   18.102   4.6309 0.8059750 7.576171 
1 1 1   23    9   30 o   51.426   1.9484   27.798   1.3885   25.393   3.0228   29.841   2.5682   49.088   3.0790   53.764   2.3884 -4.675545 3.896737 
1 1 1   23    9   31 o   15.920   3.6942   2.8760   1.0531   1.1950   2.5313   4.0735   1.8033   13.318   5.5983   18.523   4.8215 -5.204679 7.388384 
1 1 1   23    9   32 o   17.534   3.9144   3.8137   1.0770   3.8554   1.8678   3.7571   2.5436   17.812   5.0253   17.257   6.0031 0.5545769 7.828835 
1 1 1   23    9   33 o   19.939   3.5650   4.8803   1.0088   3.6987   1.8463   6.3037   2.2241   17.248   5.0389   22.630   5.0445 -5.381691 7.130016 
1 1 1   23    9   34 o   16.042   4.7626   3.0601   1.4455   5.9689   5.2777   1.9630   1.9907   18.727   7.9863   13.356   5.1912 5.370646 9.525192 
1 1 1   23   10    0 o  100.780   2.3227   0.0000   0.0000  ?   ?   101.683   4.6817  ?   ?   100.780   2.3227      ?      ? 
1 1 1   23   10    1 o   84.191   2.3772   70.969   4.0028   70.969   4.0028  ?   ?    84.191   2.3772  ?   ?       ?      ? 
1 1 1   23   10    2 o   76.536   2.0270   0.0000   0.0000  ?   ?    58.632   3.1027  ?   ?    76.536   2.0270      ?      ? 
1 1 1   23   10    3 o   60.088   1.4489   36.027   1.2267   38.544   2.6235   33.817   2.3040   62.051   2.1140   58.125   1.9819 3.926208 2.897766 
1 1 1   23   10    4 o  128.856   2.4222   0.0000   0.0000  ?   ?   166.287   6.2423  ?   ?   128.856   2.4222      ?      ? 
1 1 1   23   10    5 o   67.230   1.3947   45.318   1.3204   39.616   2.5897   51.250   2.6941   62.905   2.0584   71.555   1.8826 -8.649338 2.789466 
1 1 1   23   10    6 o  165.683   2.5893   0.0000   0.0000  ?   ?   275.045   8.5801  ?   ?   165.683   2.5893      ?      ? 
1 1 1   23   10    7 o  168.473   2.8546   0.0000   0.0000  ?   ?   284.568   9.6184  ?   ?   168.473   2.8546      ?      ? 
1 1 1   23   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   10    9 o   73.271   1.3882   53.818   1.4369   51.158   2.8815   56.463   2.8662   71.461   2.0162   75.082   1.9087 -3.620995 2.776333 
1 1 1   23   10   10 o   84.872   1.3918   72.173   1.6704   73.187   3.3423   71.160   3.3393   85.469   1.9553   84.275   1.9812 1.194305 2.783555 
1 1 1   23   10   11 o   44.471   1.5392   19.926   0.9471   18.982   2.1166   20.690   1.7142   43.499   2.4329   45.443   1.8861 -1.943649 3.078383 
1 1 1   23   10   12 o   15.934   3.1735   2.4177   0.7255   4.1380   1.9169   1.3701   1.1674   19.805   4.8676   12.064   4.0733 7.740304 6.347086 
1 1 1   23   10   13 o   59.958   1.4618   35.773   1.2220   39.014   2.7740   33.221   2.1842   62.352   2.2245   57.564   1.8972 4.788200 2.923640 
1 1 1   23   10   14 o   92.763   1.3656   86.245   1.7904   89.036   3.6803   83.601   3.4867   94.220   1.9530   91.305   1.9094 2.914757 2.731287 
1 1 1   23   10   15 o  100.236   1.4156  100.786   2.0009   89.475   3.8769  112.850   4.1349   94.417   2.0531  106.054   1.9494 -11.63733 2.831132 
1 1 1   23   10   16 o  134.810   1.7210  182.788   3.2809  185.816   6.5771  179.773   6.5464  135.929   2.4193  133.691   2.4483 2.237534 3.442028 
1 1 1   23   10   17 o   18.269   3.0234   3.5468   0.7683   3.2256   1.5759   3.8523   1.4991   17.437   4.4923   19.100   4.0478 -1.663206 6.046873 
1 1 1   23   10   18 o   93.137   1.4824   86.886   1.9453   81.110   3.6495   93.478   4.1656   89.848   2.0309   96.425   2.1600 -6.577332 2.964871 
1 1 1   23   10   19 o   14.474   3.3741   2.0248   0.8099   1.3517   1.9937   2.4852   1.3640   13.599   5.2151   15.349   4.2827 -1.750455 6.748234 
1 1 1   23   10   20 o   21.998   3.0484   5.0585   0.9021   4.2824   1.6005   6.0611   2.0675   20.092   4.1247   23.904   4.4899 -3.811636 6.096858 
1 1 1   23   10   21 o   66.573   1.6283   44.596   1.5234   37.334   2.8723   52.798   3.2440   60.803   2.3620   72.343   2.2421 -11.53940 3.256685 
1 1 1   23   10   22 o   54.782   1.6170   30.154   1.2456   33.522   2.7156   27.301   2.3009   57.573   2.3584   51.992   2.2128 5.581146 3.233974 
1 1 1   23   10   23 o   62.851   1.4535   39.959   1.2887   43.318   2.5835   36.615   2.5713   65.516   1.9717   60.186   2.1361 5.329536 2.906962 
1 1 1   23   10   24 o   42.156   1.8475   18.112   1.1013   17.805   2.2026   18.420   2.2026   41.792   2.6352   42.521   2.5901 -0.7287216 3.694976 
1 1 1   23   10   25 f   31.712   2.3087   10.384   1.0352   10.061   2.0521   10.712   2.0890   31.208   3.2878   32.216   3.2421 -1.008461 4.617446 
1 1 1   23   10   26 o   24.690   2.8519   6.8400   0.9126   4.0581   1.8708   9.4894   1.7818   19.022   4.8911   30.359   2.9345 -11.33639 5.703845 
1 1 1   23   10   27 o   10.482   3.1137  -0.9660   0.9453  -3.9506   2.0214   1.6558   1.7756   7.6135   3.7499   13.351   4.9717 -5.737222 6.227324 
1 1 1   23   10   28 o   17.025   3.6520   3.1792   1.0700   1.1336   2.2733   4.9981   2.0214   13.176   5.4009   20.874   4.9171 -7.698086 7.303960 
1 1 1   23   10   29 o   47.874   1.9364   23.736   1.3109   23.261   2.6081   24.217   2.6358   47.384   2.7521   48.364   2.7249 -0.9798126 3.872892 
1 1 1   23   10   30 o   38.319   2.2622   15.659   1.2102   17.172   2.3163   14.002   2.5344   40.488   2.8605   36.151   3.5053 4.337280 4.524316 
1 1 1   23   10   31 o   33.998   2.1932   12.227   1.0385   15.695   2.2579   9.2744   1.9231   38.551   2.9285   29.445   3.2656 9.105980 4.386361 
1 1 1   23   10   32 o   20.243   3.5033   4.9031   1.0075   6.5833   2.1873   3.4683   1.8678   23.585   4.8036   16.901   5.1009 6.684708 7.006643 
1 1 1   23   10   33 o   17.608   3.7587   3.8719   1.0620   2.3593   2.0275   5.5357   2.2303   14.291   5.3145   20.926   5.3166 -6.634293 7.517331 
1 1 1   23   10   34 o   14.699   4.3256   2.2662   1.3146   2.0337   4.8292   2.3531   1.8063   15.428   7.0324   13.970   5.0388 1.457231 8.651276 
1 1 1   23   11    0 o  139.808   2.3676   0.0000   0.0000  ?   ?   195.711   6.6202  ?   ?   139.808   2.3676      ?      ? 
1 1 1   23   11    1 o   86.938   2.0530   0.0000   0.0000  ?   ?    75.657   3.5697  ?   ?    86.938   2.0530      ?      ? 
1 1 1   23   11    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   11    3 o  268.128   3.9802   0.0000   0.0000  ?   ?   721.830   21.344  ?   ?   268.128   3.9802      ?      ? 
1 1 1   23   11    4 o  162.610   2.6968   0.0000   0.0000  ?   ?   264.938   8.7706  ?   ?   162.610   2.6968      ?      ? 
1 1 1   23   11    5 o   78.649   1.9276   0.0000   0.0000  ?   ?    61.922   3.0321  ?   ?    78.649   1.9276      ?      ? 
1 1 1   23   11    6 o   39.652   1.9319   15.544   1.0668   18.033   2.4607   13.640   1.8831   42.410   2.9011   36.895   2.5520 5.514954 3.863804 
1 1 1   23   11    7 o   42.066   3.5857   0.0000   0.0000  ?   ?    17.775   3.0167  ?   ?    42.066   3.5857      ?      ? 
1 1 1   23   11    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   11    9 o   89.889   2.0266   0.0000   0.0000  ?   ?    80.956   3.6434  ?   ?    89.889   2.0266      ?      ? 
1 1 1   23   11   10 o   58.586   1.3873   34.332   1.1449   39.312   2.4023   29.798   2.1873   62.641   1.9175   54.532   2.0055 8.108860 2.774689 
1 1 1   23   11   11 o  133.493   1.7283  178.824   3.2464  178.548   6.8874  179.070   6.1409  133.369   2.5821  133.617   2.2980 -0.2473450 3.456558 
1 1 1   23   11   12 o   28.340   1.9035   8.0960   0.7534   7.7814   1.6343   8.3650   1.3978   27.814   2.9379   28.865   2.4212 -1.051102 3.806988 
1 1 1   23   11   13 o   68.813   1.3721   47.433   1.3312   48.525   2.8078   46.449   2.5313   69.557   2.0183   68.068   1.8594 1.489487 2.744282 
1 1 1   23   11   14 o   81.741   1.3726   67.048   1.5859   69.114   3.1549   64.960   3.1887   83.013   1.9003   80.470   1.9813 2.543190 2.745296 
1 1 1   23   11   15 o   34.344   1.7186   11.818   0.8299   11.222   1.5421   12.512   1.7971   33.419   2.3073   35.269   2.5477 -1.850372 3.437211 
1 1 1   23   11   16 f   55.373   1.4511   30.915   1.1241   32.391   2.1105   29.233   2.4054   56.814   1.8573   53.932   2.2300 2.882004 2.902174 
1 1 1   23   11   17 o   40.640   1.7209   16.238   0.9624   13.769   1.6374   19.759   2.3347   37.003   2.2125   44.277   2.6365 -7.273304 3.441820 
1 1 1   23   11   18 f   95.286   1.5168   91.123   2.0391   87.134   3.8799   95.542   4.2977   93.107   2.0836   97.466   2.2047 -4.358955 3.033516 
1 1 1   23   11   19 o   11.495   3.5958  -0.6409   1.1555  -0.1567   2.1596  -1.1981   2.4852   11.654   5.0422   11.337   5.1279 0.3173876 7.191639 
1 1 1   23   11   20 o   77.994   1.5085   61.043   1.6568   69.980   3.5236   53.112   3.1273   83.369   2.1132   72.620   2.1532 10.74898 3.016964 
1 1 1   23   11   21 o   32.971   1.8981   11.016   0.8844   10.946   1.8063   11.084   1.7326   32.857   2.7488   33.085   2.6184 -0.2277641 3.796279 
1 1 1   23   11   22 o   20.383   3.2861   4.3208   0.9992   7.3236   2.2364   1.8954   1.8063   26.564   4.2095   14.203   5.0471 12.36066 6.572155 
1 1 1   23   11   23 o   24.432   3.0249   6.3639   0.9905   6.5771   1.7664   6.0918   2.2548   25.270   3.4951   23.593   4.9379 1.676098 6.049720 
1 1 1   23   11   24 o   58.559   1.7582   34.901   1.4552   35.721   2.8846   34.065   2.9368   59.275   2.4332   57.843   2.5386 1.432060 3.516416 
1 1 1   23   11   25 o   55.192   1.7739   31.188   1.3659   32.517   2.5375   29.639   2.9583   56.578   2.2425   53.805   2.7491 2.772537 3.547704 
1 1 1   23   11   26 o   14.118   3.7814   1.5069   1.1048   0.0614   2.2487   2.9030   2.1719   11.825   5.1310   16.411   5.5560 -4.586396 7.562817 
1 1 1   23   11   27 o   12.856   3.9100   0.4985   1.2050   0.7803   1.9077   0.0154   3.2717   11.984   4.9358   13.729   6.0655 -1.745214 7.820063 
1 1 1   23   11   28 o   24.586   2.8001   6.3945   0.9317   8.6784   2.2180   4.7401   1.6067   28.460   3.8967   20.712   4.0222 7.748407 5.600142 
1 1 1   23   11   29 o   15.511   3.5979   2.6926   0.9112   3.1089   1.9108   2.3132   1.7418   16.447   5.1985   14.575   4.9756 1.871173 7.195873 
1 1 1   23   11   30 o   33.149   2.9514   12.307   1.2869   7.9872   2.4361   17.145   2.7279   26.244   4.8215   40.054   3.4053 -13.81032 5.902786 
1 1 1   23   11   31 o   13.247   3.9196   1.2834   1.2338   1.0168   2.6204   1.5206   2.3316   13.109   5.6101   13.385   5.4754 -0.2762518 7.839206 
1 1 1   23   11   32 o   38.183   2.2486   15.337   1.1842   18.026   2.8293   13.400   2.0367   40.769   3.4699   35.597   2.8608 5.171532 4.497175 
1 1 1   23   11   33 o   33.266   2.6798   12.319   1.2591   11.634   2.4238   13.059   2.6204   32.344   3.7469   34.189   3.8323 -1.844955 5.359632 
1 1 1   23   12    0 o  109.843   1.5815  120.331   2.4456  104.362   4.6019  138.443   5.2193  102.095   2.2537  117.592   2.2193 -15.49664 3.162963 
1 1 1   23   12    1 o   79.355   1.8911   0.0000   0.0000  ?   ?    63.028   3.0013  ?   ?    79.355   1.8911      ?      ? 
1 1 1   23   12    2 o   56.186   1.4524   31.573   1.1530   32.926   2.3869   30.308   2.2303   57.349   2.0811   55.024   2.0266 2.324997 2.904853 
1 1 1   23   12    3 o  138.630   2.3766   0.0000   0.0000  ?   ?   192.476   6.5894  ?   ?   138.630   2.3766      ?      ? 
1 1 1   23   12    4 o   45.567   1.5968   21.094   0.9971   18.543   2.2211   23.172   1.8094   43.020   2.5814   48.113   1.8804 -5.092911 3.193658 
1 1 1   23   12    5 o   48.748   1.7780   23.789   1.2215   23.406   2.3194   24.217   2.5805   48.337   2.3992   49.159   2.6246 -0.8218689 3.555926 
1 1 1   23   12    6 o   77.666   1.7705   60.332   1.9406   57.314   3.6987   63.664   4.0827   75.630   2.4452   79.702   2.5612 -4.071770 3.541042 
1 1 1   23   12    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   12    8 o   16.186   2.8954   2.7690   0.6709   2.0644   1.4868   3.3485   1.2227   14.428   4.5883   17.943   3.5328 -3.515242 5.790768 
1 1 1   23   12    9 o   53.656   1.4893   28.813   1.1261   29.654   2.3869   28.063   2.1320   54.391   2.1942   52.921   2.0143 1.469616 2.978600 
1 1 1   23   12   10 o   29.284   2.0179   8.6707   0.8244   6.8536   1.6128   10.571   1.6865   26.113   3.0881   32.454   2.5983 -6.341219 4.035815 
1 1 1   23   12   11 o   62.645   1.2397   39.270   1.0863   39.878   2.3869   38.762   1.9937   63.079   1.8920   62.210   1.6024 0.8688583 2.479407 
1 1 1   23   12   12 o   76.500   1.3471   58.593   1.4547   56.469   2.7832   60.918   3.0474   75.055   1.8541   77.945   1.9549 -2.889626 2.694292 
1 1 1   23   12   13 o   16.743   2.6663   2.4518   0.7057   5.9597   1.8063   0.2028   1.1581   24.287   3.7188   9.1984   3.8218 15.08830 5.332526 
1 1 1   23   12   14 o   69.248   1.3662   48.144   1.3355   49.312   2.6051   46.916   2.7402   70.119   1.8576   68.378   2.0037 1.741249 2.732325 
1 1 1   23   12   15 o   40.403   1.9559   16.465   1.1006   20.957   2.3378   12.469   2.0797   45.639   2.5612   35.168   2.9569 10.47091 3.911872 
1 1 1   23   12   16 o  103.775   1.5346  108.226   2.2515  104.460   4.4575  112.070   4.5496  101.947   2.1862  105.603   2.1541 -3.655640 3.069127 
1 1 1   23   12   17 o   69.367   1.5454   48.372   1.5137   52.602   3.0996   44.335   2.9583   72.338   2.1425   66.397   2.2278 5.941071 3.090827 
1 1 1   23   12   18 o   32.730   1.8131   10.842   0.8250   13.855   1.7388   8.1224   1.5698   37.095   2.3436   28.365   2.7672 8.730433 3.626259 
1 1 1   23   12   19 o   48.696   1.5716   23.929   1.0762   20.475   2.1043   27.544   2.2026   45.074   2.3343   52.317   2.1051 -7.242512 3.143273 
1 1 1   23   12   20 o   46.536   1.7846   21.903   1.1698   19.200   2.2886   24.730   2.3931   43.576   2.6260   49.496   2.4174 -5.919987 3.569293 
1 1 1   23   12   21 o   43.081   1.9657   18.781   1.1935   19.910   2.5436   17.784   2.2487   44.276   2.8725   41.886   2.6843 2.389622 3.931480 
1 1 1   23   12   22 o   35.309   1.7934   12.665   0.8932   13.815   1.7971   11.529   1.7756   36.924   2.4335   33.694   2.6349 3.230442 3.586785 
1 1 1   23   12   23 o   22.513   2.7659   5.3361   0.8594   6.0611   1.7940   4.6694   1.6497   24.191   3.7081   20.836   4.1049 3.354818 5.531759 
1 1 1   23   12   24 o   19.561   2.9991   4.1039   0.8361   5.9720   1.7848   2.4576   1.5729   23.969   3.7232   15.152   4.7029 8.817019 5.998271 
1 1 1   23   12   25 o   30.598   2.2865   9.6319   0.9826   11.477   2.1166   8.0333   1.8340   33.338   3.1745   27.859   3.2916 5.479584 4.572939 
1 1 1   23   12   26 o   43.416   2.1089   19.457   1.2945   19.627   2.6327   19.292   2.5467   43.586   3.0201   43.247   2.9444 0.3390045 4.217886 
1 1 1   23   12   27 o   46.766   1.9643   22.616   1.2964   24.269   2.5928   20.963   2.5928   48.533   2.6711   44.999   2.8809 3.534035 3.928677 
1 1 1   23   12   28 o   19.202   3.9483   4.3503   1.1343   3.6895   2.1228   5.1087   2.4361   17.751   5.4542   20.653   5.7102 -2.901608 7.896516 
1 1 1   23   12   29 o   26.767   2.8611   7.4367   1.0100   11.535   2.6204   4.8660   1.6435   32.635   4.0147   20.899   4.0775 11.73631 5.722236 
1 1 1   23   12   30 o   12.667   3.6523   1.2053   0.9808   1.7357   2.4883   0.8602   1.6189   14.081   5.6937   11.252   4.5760 2.828784 7.304620 
1 1 1   23   12   31 o   14.369   3.9258   2.2103   1.1352   2.4422   2.1258   1.9446   2.4361   14.660   5.4438   14.078   5.6578 0.5823612 7.851534 
1 1 1   23   12   32 o   14.915   3.8336   2.6080   1.0480   2.7433   1.9722   2.4545   2.2364   15.136   5.2840   14.694   5.5558 0.4418869 7.667296 
1 1 1   23   12   33 o   24.210   4.5278   7.3505   1.3005   10.460   4.7493   6.1778   1.7910   24.906   8.2159   23.513   3.8084 1.392767 9.055698 
1 1 1   23   13    0 o  107.261   1.5079  115.195   2.2871  113.821   4.5926  116.558   4.5558  106.622   2.1537  107.899   2.1111 -1.276955 3.015826 
1 1 1   23   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   13    2 o   99.624   1.3975   99.494   1.9649  104.577   3.8769   94.270   3.9844  102.212   1.8965   97.036   2.0530 5.175652 2.794921 
1 1 1   23   13    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   13    4 o  173.506   2.0151  301.341   4.9364  315.823   10.325  288.073   9.4587  177.486   2.9087  169.527   2.7897 7.959091 4.030264 
1 1 1   23   13    5 o  282.099   3.9171   0.0000   0.0000  ?   ?   799.841   22.100  ?   ?   282.099   3.9171      ?      ? 
1 1 1   23   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   13    7 o   14.705   3.6300   1.9152   0.9102   2.3747   2.1320   1.5729   1.5882   16.021   5.5033   13.390   4.7351 2.631092 7.260045 
1 1 1   23   13    8 o   64.774   1.7192   0.0000   0.0000  ?   ?    42.016   2.2272  ?   ?    64.774   1.7192      ?      ? 
1 1 1   23   13    9 o   73.946   1.2578   54.718   1.3140   52.774   2.5405   56.801   2.7218   72.588   1.7500   75.303   1.8072 -2.714882 2.515642 
1 1 1   23   13   10 o   65.873   1.3897   42.969   1.2761   49.066   2.9245   38.249   2.2641   69.960   2.0902   61.787   1.8322 8.172871 2.779493 
1 1 1   23   13   11 o  207.221   2.1661  432.518   6.3383  415.866   12.878  448.659   12.482  203.244   3.1681  211.197   2.9549 -7.953445 4.332245 
1 1 1   23   13   12 o   99.010   1.5153   98.276   2.1198  101.625   4.3807   95.137   4.1073  100.637   2.1765   97.382   2.1088 3.255348 3.030546 
1 1 1   23   13   13 o  132.161   1.6785  175.362   3.1252  173.734   5.9320  177.174   6.6048  131.542   2.2548  132.781   2.4871 -1.238190 3.357058 
1 1 1   23   13   14 o   76.748   1.5054   59.076   1.6276   51.358   3.1242   67.470   3.3976   71.513   2.1844   81.984   2.0721 -10.47123 3.010854 
1 1 1   23   13   15 o   12.435   3.0447   1.2505   0.6540   0.4547   1.1059   2.4023   1.6005   9.5399   3.8212   15.330   4.7412 -5.790008 6.089383 
1 1 1   23   13   16 f   97.988   1.3475   96.217   1.8634  105.634   3.8984   87.595   3.5697  102.573   1.9003   93.403   1.9109 9.169800 2.694934 
1 1 1   23   13   17 o   53.395   1.6680   28.371   1.2468   24.088   2.2487   33.703   2.7986   48.931   2.2978   57.860   2.4184 -8.929218 3.335987 
1 1 1   23   13   18 o   86.791   1.5893   75.938   1.9432   73.498   4.0427   78.198   3.7417   85.415   2.3665   88.167   2.1219 -2.752373 3.178529 
1 1 1   23   13   19 o   33.165   2.0492   10.805   0.9226   13.274   2.3316   9.1883   1.5268   36.158   3.2242   30.171   2.5302 5.987789 4.098491 
1 1 1   23   13   20 f   58.238   1.5792   34.196   1.2976   37.859   2.6726   30.738   2.5221   61.281   2.1806   55.196   2.2847 6.084824 3.158321 
1 1 1   23   13   21 o   20.600   3.4052   4.6065   0.9761   4.2209   1.9446   4.9951   1.9599   19.700   4.9400   21.499   4.6881 -1.799067 6.810431 
1 1 1   23   13   22 o   40.316   2.1596   16.399   1.1992   22.926   2.7310   11.290   2.1381   47.429   2.8791   33.204   3.2196 14.22463 4.319153 
1 1 1   23   13   23 o   24.234   2.9277   6.2768   0.9689   6.9519   1.8739   5.5542   2.0060   25.906   3.6168   22.562   4.6049 3.343796 5.855468 
1 1 1   23   13   24 o   68.576   1.7540   47.978   1.6956   51.662   3.3608   44.228   3.4222   71.297   2.3569   65.855   2.5983 5.442726 3.507988 
1 1 1   23   13   25 o   26.396   3.2404   7.6490   1.1596   9.5631   2.3347   5.7600   2.3040   30.182   3.8678   22.611   5.2002 7.570850 6.480867 
1 1 1   23   13   26 o   45.748   1.8959   21.675   1.2096   25.731   2.4207   17.624   2.4177   50.178   2.4122   41.319   2.9256 8.858917 3.791802 
1 1 1   23   13   27 o   11.694   3.4950   0.4335   1.0008  -0.2028   2.2733   0.9339   1.7879   11.437   5.0540   11.951   4.8287 -0.5143433 6.989944 
1 1 1   23   13   28 o   71.724   1.6788   52.328   1.6788   58.260   3.8246   47.687   2.9921   75.173   2.5439   68.275   2.1912 6.897652 3.357510 
1 1 1   23   13   29 o   23.789   3.1507   6.5131   0.9938   7.5233   1.7848   5.2439   2.2426   26.627   3.3515   20.950   5.3361 5.676746 6.301350 
1 1 1   23   13   30 o   23.633   3.2109   6.4100   1.0446   4.7247   2.0152   8.2237   2.1688   19.873   5.0566   27.393   3.9588 -7.520214 6.421892 
1 1 1   23   13   31 f   14.657   3.6256   2.4353   0.9623   1.5514   2.2856   3.0781   1.6620   13.306   5.4283   16.009   4.8076 -2.703300 7.251160 
1 1 1   23   13   32 o   21.174   4.2084   5.8868   1.2987   6.7645   2.9030   5.1763   2.3501   22.347   6.2522   20.002   5.6348 2.344448 8.416704 
1 1 1   23   13   33 o   33.269   4.6416   15.318   1.9583   13.698   4.9920   16.365   3.2225   28.847   8.2402   37.691   4.2750 -8.844164 9.283139 
1 1 1   23   14    0 o   82.277   1.3384   67.611   1.5540   73.875   3.2625   61.913   2.9676   85.908   1.8988   78.646   1.8867 7.261818 2.676746 
1 1 1   23   14    1 o  138.311   2.3566  191.604   6.5188  191.604   6.5188  ?   ?   138.311   2.3566  ?   ?       ?      ? 
1 1 1   23   14    2 o  108.281   1.9518  117.300   2.9810  104.813   5.7108  130.935   6.2362  102.261   2.7923  114.301   2.7279 -12.04037 3.903664 
1 1 1   23   14    3 o  181.662   2.8435   0.0000   0.0000  ?   ?   330.839   10.331  ?   ?   181.662   2.8435      ?      ? 
1 1 1   23   14    4 o   43.045   2.3551   18.597   1.4318   17.169   2.8078   20.082   2.9215   41.356   3.3946   44.733   3.2655 -3.376507 4.710297 
1 1 1   23   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   14    6 o   38.873   2.0802   14.821   1.1077   17.652   2.7156   12.872   1.8708   41.921   3.2390   35.825   2.6111 6.095322 4.160417 
1 1 1   23   14    7 o   31.151   1.9475   9.7357   0.8576   9.3204   1.6865   10.165   1.7449   30.475   2.7671   31.827   2.7412 -1.352211 3.895031 
1 1 1   23   14    8 o   84.151   1.3786   70.644   1.6341   64.392   3.0566   77.826   3.5113   80.171   1.9063   88.131   1.9921 -7.959557 2.757267 
1 1 1   23   14    9 o  112.497   1.5041  126.531   2.3698  131.042   5.2101  122.766   4.3469  114.311   2.2789  110.683   1.9637 3.628098 3.008222 
1 1 1   23   14   10 f   66.936   1.4563   44.972   1.3711   38.375   2.6604   51.987   2.8293   61.858   2.1504   72.015   1.9644 -10.15699 2.912558 
1 1 1   23   14   11 o   43.896   1.4525   18.991   0.8867   24.478   2.0429   14.782   1.5667   49.400   2.0677   38.392   2.0404 11.00883 2.904947 
1 1 1   23   14   12 o   48.941   1.5150   24.038   1.0481   24.232   2.0675   23.839   2.1258   49.144   2.1034   48.738   2.1809 0.4064102 3.029960 
1 1 1   23   14   13 o   10.870   3.3945  -0.6214   1.0283  -1.0414   2.0675  -0.2058   2.0459   10.387   4.6889   11.352   4.9096 -0.9650307 6.788996 
1 1 1   23   14   14 o  125.735   1.6184  158.856   2.8776  159.394   5.7846  158.325   5.7262  125.944   2.2965  125.525   2.2809 0.4189529 3.236715 
1 1 1   23   14   15 o   64.346   1.4817   41.534   1.3466   44.108   2.8017   39.153   2.5928   66.260   2.1141   62.433   2.0765 3.827656 2.963312 
1 1 1   23   14   16 f   60.226   1.3812   36.218   1.1677   39.540   2.5682   33.448   2.1412   62.731   2.0470   57.721   1.8548 5.009846 2.762302 
1 1 1   23   14   17 o   27.946   2.5911   8.3049   0.9400   11.425   1.8924   5.2255   1.8678   33.642   2.8125   22.249   4.3526 11.39269 5.182198 
1 1 1   23   14   18 o   25.716   2.3748   6.6725   0.8582   5.9812   1.5790   7.4957   1.8801   24.279   3.2518   27.154   3.4619 -2.874468 4.749593 
1 1 1   23   14   19 o   55.866   1.5892   31.528   1.2281   30.803   2.7709   32.105   2.2057   55.235   2.5083   56.497   1.9520 -1.261974 3.178368 
1 1 1   23   14   20 o   52.139   1.5660   27.249   1.1305   28.935   2.6112   25.961   1.9937   53.503   2.4402   50.775   1.9633 2.727989 3.131971 
1 1 1   23   14   21 o   31.496   2.1162   10.088   0.8966   15.354   2.0337   5.9351   1.6036   38.907   2.6135   24.085   3.3291 14.82254 4.232356 
1 1 1   23   14   22 o   72.237   1.5070   52.900   1.5158   51.195   3.3331   54.322   2.7802   71.084   2.3445   73.389   1.8941 -2.304695 3.014019 
1 1 1   23   14   23 o   39.793   1.7174   16.113   0.9631   15.741   2.0060   16.457   1.8524   39.318   2.5510   40.269   2.3000 -0.9515839 3.434821 
1 1 1   23   14   24 o   22.498   2.6882   5.3076   0.8323   6.2792   1.8340   4.5005   1.5237   24.540   3.7368   20.455   3.8654 4.084242 5.376316 
1 1 1   23   14   25 o   11.332   3.5636  -0.1929   1.0174   0.0768   1.5360  -0.7219   3.0136   9.9850   4.2848   12.679   5.6954 -2.693750 7.127271 
1 1 1   23   14   26 o   33.828   2.4441   11.835   1.1362   13.130   2.7095   10.899   1.9569   35.220   3.8465   32.436   3.0165 2.783642 4.888248 
1 1 1   23   14   27 o   57.657   1.8044   33.783   1.4546   40.990   3.2840   28.053   2.6112   63.074   2.6033   52.240   2.4992 10.83338 3.608755 
1 1 1   23   14   28 o   12.950   3.7295   1.1260   1.0638   0.6636   1.9415   1.6865   2.3531   11.784   4.9255   14.117   5.6015 -2.332919 7.459075 
1 1 1   23   14   29 o   20.236   3.3164   4.9854   1.0138   2.1688   2.3685   7.0932   1.7725   14.692   5.6723   25.780   3.4378 -11.08800 6.632770 
1 1 1   23   14   30 o   20.757   3.6806   5.2442   1.0850   5.8368   2.0582   4.5834   2.2948   22.302   4.7552   19.212   5.6193 3.089838 7.361280 
1 1 1   23   14   31 o   13.156   3.2780  -0.9916   1.1303  -6.6324   2.2303   4.8046   2.2917   6.7956   3.4321   19.516   5.5858 -12.72027 6.555979 
1 1 1   23   14   32 o   13.456   3.7526   1.4130   1.1722   2.9399   1.9999  -0.7496   2.8324   15.454   5.3280   11.458   5.2860 3.996005 7.505299 
1 1 1   23   14   33 o   16.104   4.4310   2.4108   1.5849   7.1025   3.6864  -1.1274   2.7802   21.286   7.2384   10.922   5.1129 10.36390 8.862055 
1 1 1   23   15    0 o   50.320   1.7393   25.406   1.2334   24.487   2.5559   26.263   2.3839   49.435   2.5851   51.206   2.3277 -1.770630 3.478686 
1 1 1   23   15    1 o  220.850   2.3617  489.352   7.3705  492.463   15.117  486.392   14.383  221.518   3.4122  220.182   3.2662 1.336578 4.723458 
1 1 1   23   15    2 o  255.614   3.4366   0.0000   0.0000  ?   ?   655.872   17.569  ?   ?   255.614   3.4366      ?      ? 
1 1 1   23   15    3 o   74.776   2.1345   55.641   2.2297   61.157   5.0289   51.247   4.0059   78.063   3.2210   71.490   2.8017 6.573067 4.269030 
1 1 1   23   15    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   15    5 o  154.303   2.7938  226.138   5.7064  312.803   15.646  176.382   8.9825  176.123   4.4417  132.484   3.3900 43.63823 5.587578 
1 1 1   23   15    6 o  143.642   2.3183   0.0000   0.0000  ?   ?   206.850   6.6601  ?   ?   143.642   2.3183      ?      ? 
1 1 1   23   15    7 f   89.604   2.0982   0.0000   0.0000  ?   ?    80.465   3.7601  ?   ?    89.604   2.0982      ?      ? 
1 1 1   23   15    8 o   50.211   1.4798   25.244   1.0495   27.110   2.1688   23.495   2.0337   52.007   2.0851   48.414   2.1003 3.593002 2.959547 
1 1 1   23   15    9 o   98.129   1.2690   96.479   1.7610   96.181   3.5144   96.777   3.5297   97.977   1.7935   98.280   1.7957 -0.3028412 2.537952 
1 1 1   23   15   10 o   16.768   2.9978   2.9757   0.7448   4.1288   1.4223   1.7080   1.5636   19.911   3.7100   13.625   4.7099 6.285397 5.995645 
1 1 1   23   15   11 o  169.479   1.8645  289.079   4.4581  263.961   8.8627  314.502   8.9702  162.029   2.7349  176.930   2.5350 -14.90025 3.729054 
1 1 1   23   15   12 f   74.917   1.4017   56.079   1.4782   60.445   3.1887   52.307   2.7556   77.615   2.0542   72.218   1.9078 5.396729 2.803483 
1 1 1   23   15   13 o   76.591   1.4357   58.611   1.5487   65.778   3.3239   52.359   2.9000   80.952   2.0530   72.230   2.0074 8.721550 2.871353 
1 1 1   23   15   14 o   28.374   2.1728   8.0999   0.8300   8.2637   2.0367   7.9872   1.4008   28.570   3.5644   28.177   2.4858 0.3933983 4.345592 
1 1 1   23   15   15 o   44.526   1.6435   19.909   1.0331   21.003   2.1658   18.911   1.9753   45.688   2.3701   43.364   2.2776 2.324883 3.287096 
1 1 1   23   15   16 o   21.102   3.1171   4.5380   0.8586   5.8184   2.2180   3.7294   1.4008   23.384   4.8999   18.820   3.8545 4.563969 6.234278 
1 1 1   23   15   17 o   16.095   3.8707   2.1780   1.1681   3.7970   2.0244  -0.0307   2.7617   18.861   5.2014   13.330   5.7337 5.530818 7.741462 
1 1 1   23   15   18 o   47.967   1.9014   23.154   1.2842   26.511   2.7433   20.198   2.4146   51.226   2.6776   44.709   2.7003 6.516945 3.802852 
1 1 1   23   15   19 o   20.638   2.8286   4.4434   0.7805   3.9506   1.3640   5.1026   1.8248   19.367   3.6549   21.909   4.3182 -2.541878 5.657298 
1 1 1   23   15   20 f  106.061   1.5970  113.602   2.3945  111.461   4.8261  115.710   4.7524  105.052   2.2970  107.071   2.2193 -2.018646 3.193969 
1 1 1   23   15   21 o   42.106   1.8537   17.560   1.0686   21.218   2.6296   15.056   1.8002   45.643   2.8806   38.569   2.3338 7.074776 3.707341 
1 1 1   23   15   22 o   13.050   3.3918   1.2536   0.8910   2.3593   1.5821  -0.1720   2.0398   14.955   4.7306   11.146   4.8619 3.809586 6.783565 
1 1 1   23   15   23 o   12.936   3.6239   1.1062   0.9669   1.7449   2.2548   0.6267   1.6927   14.474   5.5475   11.399   4.6644 3.075494 7.247847 
1 1 1   23   15   24 o   13.674   3.7731   1.4556   1.0551   1.6312   2.0306   1.2657   2.1965   13.840   5.2760   13.507   5.3953 0.3338604 7.546260 
1 1 1   23   15   25 o   42.411   2.1324   18.414   1.2621   20.278   2.8570   16.939   2.2610   44.220   3.2304   40.602   2.7843 3.617706 4.264729 
1 1 1   23   15   26 o   18.848   3.3233   4.0463   0.9724   5.7354   1.7449   1.9200   2.1965   23.281   3.7474   14.414   5.4895 8.866740 6.646659 
1 1 1   23   15   27 o   17.904   3.7847   3.7241   1.0308   3.2686   2.5190   4.0397   1.7449   16.992   5.9680   18.816   4.6560 -1.823900 7.569391 
1 1 1   23   15   28 o   30.170   2.7898   9.9070   1.1476   8.8105   2.5743   10.789   2.0705   28.295   4.5490   32.045   3.2307 -3.749348 5.579535 
1 1 1   23   15   29 o   43.489   2.0693   19.895   1.2539   20.211   2.3009   19.516   2.7556   44.082   2.6098   42.896   3.2120 1.186729 4.138578 
1 1 1   23   15   30 o   12.820   3.5259   1.5269   0.9274   1.1028   1.9599   1.9077   1.7603   12.221   5.0131   13.419   4.9595 -1.198032 7.051854 
1 1 1   23   15   31 o   13.309   4.2157   0.6595   1.3583   0.1997   1.9814   1.6620   4.3192   10.924   4.7783   15.693   6.9467 -4.769276 8.431457 
1 1 1   23   15   32 o   11.923   3.9187  -0.4880   1.4257  -0.3041   2.1934  -0.8294   4.0735   10.637   4.8141   13.210   6.1846 -2.573011 7.837415 
1 1 1   23   15   33 o   15.956   4.4130   3.0276   1.4177   1.5944   5.1241   3.5758   1.9599   15.315   7.0824   16.597   5.2669 -1.282163 8.826082 
1 1 1   23   16    0 o  111.896   1.7123  124.897   2.6968  135.899   5.8276  115.421   5.0196  116.455   2.5021  107.337   2.3383 9.118011 3.424592 
1 1 1   23   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   16    4 o  145.972   1.7779  213.539   3.6522  215.909   7.7752  211.439   6.8874  146.713   2.6498  145.231   2.3712 1.482269 3.555841 
1 1 1   23   16    5 o   81.835   1.2885   67.031   1.4903   69.363   3.0659   64.825   2.9000   83.218   1.8421   80.453   1.8023 2.765121 2.577098 
1 1 1   23   16    6 o   46.930   1.4593   21.823   0.9542   24.656   2.1873   19.630   1.6927   49.594   2.2052   44.265   1.9120 5.329006 2.918608 
1 1 1   23   16    7 o  114.135   2.0039   0.0000   0.0000  ?   ?   130.544   4.5742  ?   ?   114.135   2.0039      ?      ? 
1 1 1   23   16    8 o   58.246   1.4025   33.862   1.1465   27.838   2.1443   40.784   2.4637   52.698   2.0345   63.793   1.9311 -11.09430 2.804994 
1 1 1   23   16    9 o   53.413   1.4324   28.538   1.0776   29.949   2.3040   27.298   2.0244   54.644   2.1082   52.182   1.9398 2.462757 2.864836 
1 1 1   23   16   10 o   84.342   1.3545   71.106   1.6110   79.012   3.4099   64.027   3.0536   88.771   1.9206   79.912   1.9106 8.859161 2.709074 
1 1 1   23   16   11 o   31.366   1.9742   10.057   0.8552   8.2084   1.7940   11.741   1.6343   28.542   3.1428   34.191   2.3900 -5.648251 3.948315 
1 1 1   23   16   12 o   32.370   1.8252   10.575   0.8167   10.227   1.8401   10.853   1.4684   31.865   2.8873   32.874   2.2334 -1.008774 3.650312 
1 1 1   23   16   13 o   27.631   2.5222   8.0691   0.9042   11.354   1.8524   4.9367   1.7664   33.577   2.7585   21.685   4.2235 11.89169 5.044479 
1 1 1   23   16   14 o   98.938   1.4754   98.139   2.0607  104.694   4.3223   92.166   3.9383  102.083   2.1171   95.793   2.0556 6.289452 2.950848 
1 1 1   23   16   15 o   56.692   1.4986   32.244   1.1994   34.363   2.5129   30.308   2.2948   58.467   2.1490   54.917   2.0893 3.550072 2.997243 
1 1 1   23   16   16 o  112.201   1.4973  126.561   2.3753  130.412   4.7800  122.757   4.7217  113.903   2.0983  110.499   2.1365 3.404190 2.994582 
1 1 1   23   16   17 o   58.242   1.4414   33.805   1.1738   30.606   2.1105   37.813   2.6450   55.186   1.9122   61.298   2.1575 -6.112663 2.882885 
1 1 1   23   16   18 o   28.318   2.3883   8.1006   0.9504   7.2161   1.7480   9.1546   2.0828   26.649   3.2796   29.987   3.4728 -3.337883 4.776631 
1 1 1   23   16   19 o   22.313   3.2425   5.2817   1.0081   6.6908   2.0828   3.9598   1.9538   25.497   4.0845   19.130   5.0370 6.366915 6.484902 
1 1 1   23   16   20 o   50.948   1.6861   26.123   1.2095   29.374   2.6051   23.304   2.2579   53.886   2.4172   48.011   2.3515 5.874798 3.372291 
1 1 1   23   16   21 o   26.970   2.4447   7.4738   0.9318   7.3974   1.8186   7.5540   1.9108   26.843   3.3875   27.097   3.5259 -0.2535000 4.889467 
1 1 1   23   16   22 o   56.864   1.7591   32.926   1.4100   31.826   2.9184   33.955   2.7279   55.895   2.6106   57.832   2.3585 -1.936668 3.518198 
1 1 1   23   16   23 o   21.681   3.2370   4.9802   0.9936   2.6081   1.7541   8.0794   2.2917   15.619   4.9853   27.743   4.1303 -12.12377 6.473990 
1 1 1   23   16   24 o   23.189   3.7332   6.0693   1.1993   6.5987   2.4392   5.5572   2.3593   24.243   5.1820   22.135   5.3754 2.108662 7.466460 
1 1 1   23   16   25 o   68.037   1.8103   47.475   1.7203   46.697   3.7571   48.132   3.1734   67.372   2.7883   68.701   2.3095 -1.329781 3.620581 
1 1 1   23   16   26 o   15.415   4.3166   1.4851   1.3887  -0.5437   2.2856   4.6264   3.5389   11.080   4.9691   19.750   7.0598 -8.669533 8.633231 
1 1 1   23   16   27 o   19.696   3.6360   4.5367   1.0276   4.9121   2.0029   4.1411   2.1105   20.629   4.9174   18.763   5.3573 1.866240 7.271924 
1 1 1   23   16   28 o   59.224   1.9012   36.367   1.5749   36.114   2.9000   36.667   3.4468   59.181   2.4501   59.268   2.9078 -0.8691788E-01 3.802390 
1 1 1   23   16   29 o   14.252   3.9322   1.9545   1.1084   2.7156   2.6757   1.4162   1.8924   15.761   6.0423   12.744   5.0338 3.017133 7.864413 
1 1 1   23   16   30 o   14.898   3.9655   1.8322   1.2904   4.7647   2.6911  -0.8694   2.4791   19.005   6.1845   10.790   4.9651 8.215409 7.930956 
1 1 1   23   16   31 o   24.367   3.6074   7.6147   1.1630   5.0442   2.8938   9.3419   1.9446   19.314   6.4132   29.419   3.3049 -10.10513 7.214720 
1 1 1   23   16   32 o   15.853   4.0340   2.8935   1.2728   0.8202   2.6296   4.8384   2.4668   12.651   5.5194   19.054   5.8847 -6.403769 8.068026 
1 1 1   23   17    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   17    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   17    2 o  132.490   1.9625  166.818   3.2569  210.678   9.7137  144.694   4.8998  144.798   3.3542  120.182   2.0385 24.61665 3.925068 
1 1 1   23   17    3 o   78.054   1.3575   61.099   1.4719   60.352   3.2901   61.704   2.6634   77.608   2.1197   78.501   1.6964 -0.8930588 2.714970 
1 1 1   23   17    4 o  172.514   2.5785   0.0000   0.0000  ?   ?   298.561   8.8965  ?   ?   172.514   2.5785      ?      ? 
1 1 1   23   17    5 o  103.199   1.3654  105.291   1.9683  125.141   4.4790   89.730   3.5113  111.753   2.0040   94.644   1.8550 17.10944 2.730731 
1 1 1   23   17    6 o  127.993   1.5613  164.169   2.8242  167.974   5.8030  160.561   5.5019  129.432   2.2417  126.554   2.1738 2.878082 3.122590 
1 1 1   23   17    7 o  100.431   1.4869  101.280   2.1072   94.833   4.2516  107.615   4.1779   97.247   2.1860  103.616   2.0161 -6.368340 2.973739 
1 1 1   23   17    8 o   77.600   1.4190   60.388   1.5563   59.778   3.1642   60.979   3.0628   77.210   2.0491   77.990   1.9636 -0.7806396 2.838010 
1 1 1   23   17    9 o   62.309   1.2507   38.884   1.0961   39.343   2.3409   38.480   2.0613   62.646   1.8683   61.971   1.6631 0.6751595 2.501311 
1 1 1   23   17   10 o   46.719   1.5894   21.923   1.0481   20.060   2.0675   23.839   2.1258   44.699   2.3126   48.738   2.1809 -4.039036 3.178732 
1 1 1   23   17   11 o   81.900   1.3563   67.562   1.5469   64.386   3.3823   70.238   2.8508   80.093   2.1115   83.707   1.7028 -3.614761 2.712563 
1 1 1   23   17   12 o   53.371   1.5066   28.797   1.1261   25.080   2.3040   32.351   2.2026   49.960   2.3058   56.782   1.9396 -6.821835 3.013105 
1 1 1   23   17   13 o   51.479   1.5140   26.224   1.0873   31.749   2.4914   21.946   1.9292   56.210   2.2161   46.749   2.0634 9.461376 3.028017 
1 1 1   23   17   14 o   34.984   1.9935   12.409   0.9757   10.073   1.9108   14.847   1.9937   31.579   3.0254   38.389   2.5968 -6.810211 3.987039 
1 1 1   23   17   15 o   68.798   1.3861   47.393   1.3446   51.207   2.8600   44.009   2.5375   71.395   2.0029   66.201   1.9165 5.194824 2.772144 
1 1 1   23   17   16 o   20.214   3.5818   4.3179   1.0106   5.2009   2.3040   3.6280   1.8002   21.991   5.2943   18.438   4.8258 3.552986 7.163636 
1 1 1   23   17   17 o   16.508   3.6591   2.7203   1.0070   1.4008   2.1289   3.9045   1.9108   13.942   5.3787   19.074   4.9624 -5.131899 7.318190 
1 1 1   23   17   18 o   75.942   1.4622   58.068   1.5688   57.895   3.2195   58.233   3.0597   75.818   2.1231   76.067   2.0112 -0.2486954 2.924499 
1 1 1   23   17   19 o   30.831   2.2940   9.7787   0.9865   11.050   1.9077   8.4173   2.0429   32.986   2.8917   28.676   3.5620 4.309771 4.587954 
1 1 1   23   17   20 o   34.017   2.0817   11.779   1.0007   12.445   2.0582   11.148   1.9476   34.953   2.9443   33.082   2.9436 1.870464 4.163418 
1 1 1   23   17   21 o   30.417   3.0644   10.132   1.2098   6.6755   2.4730   13.443   2.3685   24.637   5.1824   36.197   3.2717 -11.55957 6.128741 
1 1 1   23   17   22 o   15.930   3.6755   2.6803   0.9577   2.2948   1.9231   3.0628   1.9077   15.081   5.2223   16.780   5.1736 -1.699423 7.351035 
1 1 1   23   17   23 o   20.010   3.4924   4.4984   1.0102   5.8890   1.9784   3.0474   2.0644   23.258   4.4129   16.761   5.4141 6.496302 6.984776 
1 1 1   23   17   24 o   18.081   3.2805   3.6639   0.8600   2.7156   1.8002   4.5312   1.6466   15.804   5.0510   20.358   4.1876 -4.554087 6.561094 
1 1 1   23   17   25 o   51.713   1.6636   27.313   1.2156   27.676   2.5006   26.969   2.3654   52.023   2.4034   51.402   2.3009 0.6209488 3.327220 
1 1 1   23   17   26 o   31.849   2.4132   10.662   1.0863   10.098   2.1289   11.250   2.2180   30.979   3.4361   32.720   3.3893 -1.741323 4.826414 
1 1 1   23   17   27 o   13.865   3.9100   1.3912   1.1911   2.5528   2.4023   0.2488   2.3624   15.623   5.7899   12.108   5.2566 3.514954 7.820101 
1 1 1   23   17   28 o   27.192   2.6190   7.8940   0.9982   9.5877   2.1903   6.4758   1.8340   29.870   3.6664   24.514   3.7407 5.356390 5.237926 
1 1 1   23   17   29 f   19.349   3.9886   4.5775   1.1367   4.0151   1.9968   5.3207   2.6388   18.229   5.2130   20.469   6.0383 -2.240549 7.977237 
1 1 1   23   17   30 o   36.683   2.0241   14.245   1.0498   13.806   2.0859   14.690   2.1135   36.094   2.8895   37.272   2.8353 -1.177635 4.048205 
1 1 1   23   17   31 o   28.355   3.2141   9.3912   1.2457   9.4740   2.3286   9.2959   2.6788   29.025   4.0113   27.685   5.0230 1.340183 6.428180 
1 1 1   23   17   32 o   16.757   4.3350   3.5814   1.2893   5.2869   3.2195   2.4422   2.1504   19.078   6.7422   14.437   5.4510 4.640988 8.670078 
1 1 1   23   18    0 o   89.448   1.2791   80.167   1.6133   79.168   3.3608   81.088   3.1027   88.906   1.8901   89.990   1.7239 -1.083641 2.558184 
1 1 1   23   18    1 o   73.217   1.2409   53.705   1.2836   54.602   2.5190   52.774   2.6173   73.844   1.7057   72.591   1.8028 1.252190 2.481801 
1 1 1   23   18    2 o   14.397   2.9176   2.0587   0.6794   0.8417   1.4131   3.1857   1.3087   11.349   4.3814   17.445   3.8538 -6.096311 5.835136 
1 1 1   23   18    3 o   38.707   1.6806   14.907   0.9129   17.759   2.0029   12.518   1.6773   42.083   2.3798   35.332   2.3736 6.750641 3.361167 
1 1 1   23   18    4 o   76.321   1.3438   58.350   1.4464   58.528   3.0259   58.187   2.7709   76.426   1.9796   76.215   1.8178 0.2109375 2.687649 
1 1 1   23   18    5 o  132.582   1.7052  176.788   3.1814  167.258   6.6048  185.644   6.1379  129.100   2.5580  136.064   2.2555 -6.964111 3.410382 
1 1 1   23   18    6 o   52.863   1.3424   27.611   0.9879   32.136   2.2825   24.158   1.7418   56.621   2.0156   49.106   1.7735 7.515591 2.684781 
1 1 1   23   18    7 o  135.505   1.7338  183.275   3.2800  195.877   7.3697  173.169   5.9105  139.636   2.6389  131.375   2.2495 8.261353 3.467565 
1 1 1   23   18    8 o   73.062   1.3488   53.577   1.3886   52.239   2.8938   54.811   2.6696   72.174   2.0047   73.949   1.8050 -1.774765 2.697604 
1 1 1   23   18    9 o  100.646   1.4602  101.769   2.0684   98.762   4.3377  104.509   3.9537   99.204   2.1862  102.089   1.9364 -2.884567 2.920477 
1 1 1   23   18   10 o   33.664   1.8809   11.440   0.8872   9.3757   1.7295   13.615   1.8217   30.521   2.8334   36.807   2.4746 -6.286716 3.761894 
1 1 1   23   18   11 o   92.688   1.4320   85.439   1.8545   95.229   4.1902   77.666   3.3270   97.386   2.1513   87.989   1.8906 9.396637 2.863990 
1 1 1   23   18   12 o   32.574   1.7730   10.566   0.7864   11.366   1.9108   10.005   1.3363   33.584   2.8447   31.564   2.1168 2.020470 3.545932 
1 1 1   23   18   13 o   14.807   3.5027   2.1231   0.8604   2.4023   1.8248   1.8739   1.6282   15.549   5.0927   14.065   4.8105 1.483927 7.005439 
1 1 1   23   18   14 o   27.911   2.1343   7.5320   0.8081   10.365   2.0736   5.7231   1.3240   32.004   3.2396   23.818   2.7794 8.185207 4.268555 
1 1 1   23   18   15 o  138.934   1.7353  194.209   3.3997  198.924   7.1608  189.948   6.4727  140.499   2.5484  137.369   2.3560 3.130081 3.470537 
1 1 1   23   18   16 o   71.556   1.5235   51.508   1.5351   51.892   3.2502   51.164   2.9092   71.785   2.2638   71.327   2.0393 0.4586182 3.046922 
1 1 1   23   18   17 o   56.222   1.5776   31.810   1.2528   29.602   2.4269   34.167   2.5897   54.205   2.2386   58.238   2.2234 -4.032722 3.155101 
1 1 1   23   18   18 o   26.930   2.4114   7.4231   0.9136   6.7645   1.8616   8.0578   1.7940   25.719   3.6191   28.140   3.1877 -2.421068 4.822790 
1 1 1   23   18   19 o   10.650   3.2444  -0.2507   0.9180  -1.2380   1.9845   0.5990   1.7080   9.8029   4.4821   11.498   4.6920 -1.695147 6.488773 
1 1 1   23   18   20 o   26.521   2.7454   7.2661   1.0284   7.7476   2.1381   6.8198   1.9814   27.361   3.9072   25.682   3.8577 1.679504 5.490738 
1 1 1   23   18   21 o   31.322   2.4822   10.241   1.0761   11.333   2.0122   8.9856   2.3132   33.264   3.0246   29.379   3.9368 3.884178 4.964500 
1 1 1   23   18   22 o   41.613   1.9079   17.670   1.1225   18.294   2.2856   17.068   2.2057   42.334   2.6994   40.892   2.6970 1.442078 3.815838 
1 1 1   23   18   23 o   20.444   3.3283   4.5611   1.0430   1.7971   2.0091   7.5448   2.1688   14.117   5.2822   26.771   4.0506 -12.65457 6.656556 
1 1 1   23   18   24 o   33.022   2.3816   11.016   1.0826   15.010   2.6173   8.1992   1.8463   37.946   3.4488   28.098   3.2854 9.847477 4.763171 
1 1 1   23   18   25 o   27.917   2.7767   8.2424   1.0901   7.3667   2.0152   9.2744   2.3747   26.355   3.8232   29.479   4.0277 -3.123968 5.553329 
1 1 1   23   18   26 o   12.841   3.9811   0.1150   1.3499   0.8417   2.1719  -1.0783   3.5666   12.534   5.2224   13.148   6.0104 -0.6141834 7.962283 
1 1 1   23   18   27 o   17.941   3.6221   3.3752   1.2263   5.9535   1.8862  -1.4162   3.5051   23.141   4.2329   12.740   5.8788 10.40055 7.244143 
1 1 1   23   18   28 o   39.597   2.3472   16.728   1.3078   17.821   2.5498   15.578   2.6849   41.078   3.1036   38.116   3.5220 2.961807 4.694326 
1 1 1   23   18   29 o   14.333   3.8180   2.1910   1.0455   2.3194   2.3224   2.0859   1.9016   14.724   5.6338   13.943   5.1544 0.7813454 7.635951 
1 1 1   23   18   30 o   34.789   2.6965   13.084   1.3048   15.888   3.0351   10.970   2.2886   37.836   4.0109   31.742   3.6050 6.093407 5.392950 
1 1 1   23   18   31 o   16.242   3.9829   2.8039   1.1639   6.3437   2.9338   0.4762   1.9292   21.434   6.3775   11.049   4.7729 10.38451 7.965804 
1 1 1   23   18   32 o   14.987   4.1044   1.7949   1.4623  -1.7388   2.9215   5.3361   2.9276   10.719   5.0770   19.254   6.4506 -8.534712 8.208882 
1 1 1   23   19    0 o  162.475   1.7889  264.518   4.0974  271.061   8.6507  258.632   7.7844  164.360   2.6316  160.589   2.4237 3.771255 3.577701 
1 1 1   23   19    1 o   27.833   1.9556   7.7009   0.7507   8.3650   1.7664   7.2100   1.3056   28.855   3.0608   26.812   2.4348 2.043161 3.911112 
1 1 1   23   19    2 o   56.782   1.2751   32.203   1.0212   29.875   1.9323   34.812   2.1658   54.614   1.7690   58.951   1.8369 -4.336208 2.550248 
1 1 1   23   19    3 o   36.173   1.6033   13.115   0.8197   13.394   1.6835   12.850   1.5974   36.546   2.3032   35.800   2.2311 0.7464104 3.206605 
1 1 1   23   19    4 o  126.754   1.6554  161.086   2.9607  162.933   6.1839  159.391   5.6801  127.436   2.4263  126.071   2.2527 1.364265 3.310855 
1 1 1   23   19    5 o   42.053   1.4762   17.081   0.8482   24.379   2.1012   12.141   1.4223   49.308   2.1308   34.799   2.0436 14.50836 2.952384 
1 1 1   23   19    6 o  101.123   1.4703  102.260   2.0950   96.630   3.9383  108.660   4.4759   98.168   2.0059  104.079   2.1502 -5.910690 2.940606 
1 1 1   23   19    7 o   81.422   1.4177   66.245   1.6268   72.057   3.4775   61.136   3.0566   84.760   2.0514   78.083   1.9573 6.676468 2.835343 
1 1 1   23   19    8 o   37.961   1.5501   14.514   0.8252   17.126   1.6896   12.021   1.6128   41.321   2.0445   34.602   2.3305 6.718700 3.100204 
1 1 1   23   19    9 o   71.436   1.4030   50.997   1.3899   52.891   3.1734   49.521   2.4730   72.587   2.1859   70.284   1.7593 2.303375 2.805919 
1 1 1   23   19   10 o   31.688   2.0191   10.117   0.8983   10.061   1.9261   10.165   1.6835   31.591   3.0486   31.786   2.6481 -0.1949749 4.038116 
1 1 1   23   19   11 o   19.951   2.4651   4.1914   0.6346   3.6434   1.5360   4.5773   1.0813   18.572   4.2287   21.331   2.5347 -2.758324 4.930149 
1 1 1   23   19   12 o   47.494   1.5384   22.554   1.0278   26.176   2.2118   19.409   1.9200   51.040   2.1668   43.948   2.1844 7.092079 3.076778 
1 1 1   23   19   13 o   14.303   3.6680   1.5770   1.0000   2.5098   1.6804   0.2058   2.4699   15.643   4.8621   12.963   5.4934 2.679990 7.336022 
1 1 1   23   19   14 o   34.918   1.9828   12.328   0.9732   14.273   1.9968   10.479   1.8985   37.627   2.6534   32.210   2.9471 5.416763 3.965580 
1 1 1   23   19   15 o   97.805   1.5076   96.379   2.0787   92.271   4.2824  100.255   4.0397   95.747   2.2363   99.863   2.0226 -4.115135 3.015284 
1 1 1   23   19   16 o   19.765   2.7558   4.0893   0.7314   4.4636   1.6681   3.7970   1.3025   20.511   4.2110   19.020   3.5560 1.491817 5.511597 
1 1 1   23   19   17 o   20.166   3.1409   4.4781   0.8902   2.6327   2.0060   5.9505   1.6005   16.147   5.3396   24.184   3.3091 -8.036160 6.281827 
1 1 1   23   19   18 o   10.633   3.1621   0.1610   0.8042  -0.6451   2.0060   0.7004   1.3425   10.545   4.6940   10.721   4.2382 -0.1758108 6.324224 
1 1 1   23   19   19 o   29.777   2.2431   8.7584   0.9163   11.781   2.2579   6.6939   1.5421   33.927   3.3276   25.627   3.0088 8.299711 4.486161 
1 1 1   23   19   20 o   58.305   1.5574   34.390   1.2840   34.514   2.5528   34.265   2.5835   58.416   2.1851   58.194   2.2198 0.2214737 3.114768 
1 1 1   23   19   21 o   42.230   1.9832   18.227   1.1842   17.759   2.3562   18.699   2.3808   41.679   2.8267   42.782   2.7825 -1.103348 3.966375 
1 1 1   23   19   22 o   13.809   3.2533   1.4508   0.8933   3.4806   1.7172  -0.7496   1.8616   17.750   4.7446   9.8690   4.4525 7.880836 6.506593 
1 1 1   23   19   23 o   19.775   3.4039   4.3784   0.9096   4.0335   2.3132   4.6019   1.4991   18.867   5.6731   20.683   3.7632 -1.815910 6.807747 
1 1 1   23   19   24 o   15.900   3.8659   2.3020   1.1631   3.7448   1.7787  -0.4239   3.3608   18.238   4.8076   13.562   6.0552 4.676275 7.731718 
1 1 1   23   19   25 o   21.241   3.9782   5.2972   1.2093   5.5357   2.5835   5.0872   2.2733   21.590   5.8415   20.892   5.4020 0.6981373 7.956437 
1 1 1   23   19   26 o   28.123   2.6161   8.3877   1.0343   9.1976   2.2548   7.7015   1.9108   29.299   3.8479   26.947   3.5455 2.352640 5.232292 
1 1 1   23   19   27 o   13.845   3.9089   1.5914   1.1612   1.9968   2.3132   1.1827   2.3316   14.463   5.6012   13.227   5.4538 1.236579 7.817737 
1 1 1   23   19   28 o   35.706   2.4602   13.611   1.2191   14.279   2.7740   13.087   2.1750   36.230   3.8284   35.183   3.0910 1.047264 4.920412 
1 1 1   23   19   29 o   36.741   2.3824   14.722   1.2139   17.403   2.3869   11.947   2.4699   40.502   2.9467   32.981   3.7444 7.520885 4.764881 
1 1 1   23   19   30 o   40.913   1.9233   17.632   1.0948   17.418   2.4238   17.808   1.9968   40.470   2.9945   41.355   2.4142 -0.8850632 3.846506 
1 1 1   23   19   31 o   27.178   3.3449   8.8785   1.2270   10.820   2.4177   6.8782   2.4914   31.072   3.8904   23.285   5.4421 7.787060 6.689715 
1 1 1   23   20    0 o   65.175   1.3325   42.562   1.2280   41.954   2.4668   43.165   2.4453   64.710   1.9061   65.640   1.8627 -0.9296188 2.665069 
1 1 1   23   20    1 o   49.531   1.2846   24.683   0.8944   22.232   1.8248   27.040   1.7541   47.103   1.9370   51.960   1.6880 -4.856598 2.569261 
1 1 1   23   20    2 o   90.481   1.3399   81.889   1.7106   78.437   3.2563   85.709   3.6035   88.481   1.8401   92.481   1.9482 -3.999786 2.679851 
1 1 1   23   20    3 o  108.596   1.5153  118.226   2.3265  114.340   4.5834  122.232   4.7247  106.784   2.1461  110.409   2.1397 -3.624641 3.030507 
1 1 1   23   20    4 o   77.091   1.3170   59.340   1.4247   62.641   3.1181   56.562   2.6235   79.048   1.9723   75.134   1.7459 3.913551 2.633996 
1 1 1   23   20    5 o   76.329   1.3431   58.760   1.4336   53.699   3.0290   63.308   2.7218   73.171   2.0698   79.486   1.7121 -6.314537 2.686146 
1 1 1   23   20    6 o   45.190   1.5122   20.501   0.9577   20.324   2.0705   20.653   1.7818   44.998   2.3007   45.383   1.9630 -0.3856735 3.024353 
1 1 1   23   20    7 o   83.112   1.4780   68.460   1.6896   75.516   4.0243   63.354   2.9123   86.727   2.3201   79.496   1.8317 7.230743 2.956004 
1 1 1   23   20    8 o   66.841   1.3717   44.421   1.2780   48.851   2.9092   40.950   2.2794   69.772   2.0848   63.911   1.7833 5.861443 2.743431 
1 1 1   23   20    9 o   64.870   1.3731   42.183   1.2564   37.653   2.4269   47.045   2.6051   61.258   1.9809   68.482   1.9020 -7.223412 2.746173 
1 1 1   23   20   10 o   51.697   1.4967   26.959   1.0840   22.195   2.1258   31.915   2.2118   47.001   2.2615   56.393   1.9611 -9.392418 2.993357 
1 1 1   23   20   11 o  101.141   1.5913  102.914   2.2700  100.344   4.6971  105.317   4.3930   99.894   2.3510  102.387   2.1453 -2.493149 3.182692 
1 1 1   23   20   12 o   15.239   3.4648   2.2763   0.8773   1.4039   1.8739   3.0443   1.6497   13.501   5.0912   16.978   4.7010 -3.477488 6.929624 
1 1 1   23   20   13 o   40.728   1.8592   16.861   1.0532   13.016   2.0613   20.877   2.1535   35.909   2.8702   45.546   2.3640 -9.637341 3.718418 
1 1 1   23   20   14 o   31.738   2.0631   10.326   0.9034   8.7951   1.9415   11.658   1.6896   29.460   3.2951   34.015   2.4836 -4.555014 4.126292 
1 1 1   23   20   15 o   84.919   1.4659   72.082   1.7498   80.904   3.8246   64.641   3.2256   89.663   2.1328   80.174   2.0116 9.489174 2.931785 
1 1 1   23   20   16 o   24.121   3.0609   6.3255   0.9890   9.5601   2.0398   3.2809   1.9200   30.664   3.3260   17.578   5.1395 13.08579 6.121862 
1 1 1   23   20   17 o   77.388   1.5067   60.365   1.6489   60.236   3.3147   60.494   3.2809   77.301   2.1440   77.474   2.1174 -0.1730270 3.013332 
1 1 1   23   20   18 o   45.622   1.5458   21.025   0.9951   23.040   2.0214   19.071   1.9599   47.791   2.1148   43.454   2.2552 4.336716 3.091656 
1 1 1   23   20   19 o   54.466   1.6587   30.183   1.2653   24.886   2.4883   35.663   2.5743   49.531   2.5119   59.401   2.1669 -9.870152 3.317396 
1 1 1   23   20   20 o   40.479   1.7793   16.994   0.9823   14.067   2.1535   19.449   1.8063   37.099   2.9023   43.858   2.0593 -6.759094 3.558659 
1 1 1   23   20   21 o   36.422   2.1597   13.589   1.1103   12.755   2.1197   14.506   2.3316   35.266   3.0053   37.578   3.1024 -2.312153 4.319305 
1 1 1   23   20   22 o   57.720   1.6454   34.073   1.3322   29.851   2.7064   38.167   2.6235   54.103   2.5012   61.337   2.1386 -7.233967 3.290822 
1 1 1   23   20   23 o   39.693   1.9547   16.189   1.0584   16.088   2.4914   16.263   1.8401   39.427   3.1595   39.959   2.3025 -0.5313416 3.909458 
1 1 1   23   20   24 o   13.133   3.8006   0.9363   1.1523   0.0000   2.4238   1.7848   2.1965   12.068   5.2817   14.197   5.4663 -2.129386 7.601128 
1 1 1   23   20   25 o   17.955   3.8163   3.7357   1.0475   3.4099   2.0398   4.0796   2.1535   17.218   5.3580   18.692   5.4360 -1.473923 7.632685 
1 1 1   23   20   26 f   27.331   2.9840   8.1872   1.0156   8.1377   2.6665   8.2176   1.6404   26.557   5.2059   28.106   2.9183 -1.548796 5.968087 
1 1 1   23   20   27 o   17.758   3.8561   3.7367   1.1352   5.0842   2.1166   2.1780   2.4484   20.701   5.1314   14.814   5.7572 5.887616 7.712153 
1 1 1   23   20   28 o   18.953   3.5975   4.3522   0.9953   3.6280   2.2548   4.9244   1.7818   17.251   5.6611   20.655   4.4407 -3.403355 7.194963 
1 1 1   23   20   29 o   20.873   4.1856   5.6607   1.2914   5.8030   2.6604   5.5265   2.5098   21.051   6.0162   20.695   5.8209 0.3552704 8.371239 
1 1 1   23   20   30 o   40.237   2.2201   17.420   1.1985   17.338   2.9123   17.477   2.0367   39.633   3.6740   40.840   2.4935 -1.206875 4.440283 
1 1 1   23   20   31 o   11.879   4.0313  -2.8505   1.9704  -5.1548   4.6387  -1.1489   3.4253   11.705   5.7540   12.052   5.6476 -0.3466368 8.062530 
1 1 1   23   21    0 o   71.835   1.3917   51.694   1.4103   52.384   2.9522   51.063   2.7003   72.287   2.0420   71.383   1.8914 0.9047546 2.783371 
1 1 1   23   21    1 o   87.227   1.3783   75.925   1.6795   79.983   3.7509   72.634   3.0413   89.312   2.0999   85.142   1.7860 4.169624 2.756691 
1 1 1   23   21    2 o   35.060   1.7184   12.321   0.8431   15.216   1.7971   9.7628   1.5882   38.940   2.3075   31.180   2.5469 7.760031 3.436741 
1 1 1   23   21    3 o   12.761   3.3372   1.2829   0.8032   1.0291   1.6835   1.5145   1.5360   12.399   4.7832   13.122   4.6550 -0.7222252 6.674411 
1 1 1   23   21    4 o  102.880   1.5530  105.691   2.2424  113.449   4.9213   99.198   4.1195  106.311   2.3146   99.448   2.0712 6.863853 3.106003 
1 1 1   23   21    5 f   81.662   1.3800   65.985   1.5505   73.482   3.6987   60.574   2.6696   85.577   2.1610   77.746   1.7168 7.831131 2.759991 
1 1 1   23   21    6 o   35.321   1.8071   12.656   0.8871   11.262   1.8985   13.879   1.6650   33.457   2.8372   37.185   2.2389 -3.727283 3.614149 
1 1 1   23   21    7 o  123.527   1.6959  152.726   2.9526  138.882   5.5542  168.438   6.3037  117.582   2.3618  129.472   2.4344 -11.89014 3.391838 
1 1 1   23   21    8 o   13.566   3.7805   0.9956   1.0906   1.7326   2.0214   0.1321   2.3685   14.469   5.3192   12.664   5.3736 1.804679 7.561087 
1 1 1   23   21    9 o   32.919   1.7550   10.966   0.8086   9.9195   1.6927   11.922   1.5483   31.390   2.6962   34.449   2.2472 -3.058626 3.509929 
1 1 1   23   21   10 o   47.911   1.4697   23.022   0.9946   24.269   2.0705   21.870   1.9139   49.155   2.1061   46.667   2.0505 2.487602 2.939474 
1 1 1   23   21   11 o   26.059   2.1967   6.7729   0.7996   8.4081   1.8063   5.4743   1.4346   28.842   3.1314   23.276   3.0817 5.565702 4.393476 
1 1 1   23   21   12 o   78.114   1.4110   61.087   1.5383   63.507   3.4345   59.124   2.7863   79.480   2.1606   76.748   1.8152 2.732300 2.821931 
1 1 1   23   21   13 o   10.893   3.1220  -0.2636   0.8702  -2.4299   1.8985   1.5698   1.6067   8.4736   4.0446   13.311   4.7570 -4.837748 6.243995 
1 1 1   23   21   14 o   39.275   1.9099   15.468   1.0540   17.606   2.3101   13.673   1.9384   41.744   2.7671   36.806   2.6333 4.938030 3.819836 
1 1 1   23   21   15 o  100.264   1.5309  101.223   2.1698  101.004   4.4083  101.434   4.2731  100.146   2.2009  100.382   2.1284 -0.2359085 3.061768 
1 1 1   23   21   16 o   86.786   1.3830   75.784   1.6967   75.307   3.3331   76.278   3.4560   86.516   1.9263   87.056   1.9849 -0.5395279 2.765968 
1 1 1   23   21   17 o   52.128   1.4966   27.407   1.1007   30.271   2.2548   24.674   2.1504   54.802   2.0573   49.454   2.1741 5.347950 2.993188 
1 1 1   23   21   18 o   70.196   1.5692   49.814   1.5559   50.445   3.0413   49.152   3.1857   70.673   2.1516   69.718   2.2847 0.9556961 3.138367 
1 1 1   23   21   19 o   18.942   3.6574   3.9093   1.0882   1.8985   2.2825   5.7416   2.0797   14.890   5.6177   22.994   4.6848 -8.104341 7.314814 
1 1 1   23   21   20 o   66.407   1.4718   45.073   1.3577   39.850   2.9000   49.671   2.5528   62.660   2.3141   70.154   1.8194 -7.494274 2.943681 
1 1 1   23   21   21 o   64.646   1.5004   42.094   1.3625   46.424   2.9891   38.468   2.5037   67.647   2.2093   61.646   2.0307 6.000782 3.000793 
1 1 1   23   21   22 o   16.890   3.9003   2.9760   1.1386   1.4500   2.3163   4.4513   2.2395   13.988   5.5553   19.792   5.4761 -5.804284 7.800563 
1 1 1   23   21   23 o   37.997   1.7751   14.791   0.9521   14.131   1.9354   15.431   1.8739   37.128   2.6063   38.867   2.4107 -1.738396 3.550271 
1 1 1   23   21   24 o   20.713   3.5309   4.9086   1.0234   4.8046   2.0091   5.0166   2.0859   20.506   4.9483   20.920   5.0381 -0.4140129 7.061785 
1 1 1   23   21   25 o   54.993   1.7027   31.186   1.3171   27.765   2.6481   34.572   2.6204   51.890   2.5516   58.095   2.2553 -6.205349 3.405428 
1 1 1   23   21   26 o   14.185   4.1444   1.3315   1.3100   1.8647   2.0644   0.4055   3.5850   13.983   5.3229   14.387   6.3538 -0.4041729 8.288741 
1 1 1   23   21   27 o   14.054   3.5594   1.9492   0.9687   0.5560   2.2702   2.9860   1.6896   12.117   5.2048   15.990   4.8566 -3.873487 7.118709 
1 1 1   23   21   28 o   23.888   3.3097   6.6297   1.0737   6.8075   1.9354   6.4082   2.4115   24.884   3.8888   22.892   5.3568 1.991806 6.619493 
1 1 1   23   21   29 o   56.202   1.8018   33.120   1.4120   31.353   3.0536   34.640   2.6266   54.556   2.7985   57.848   2.2702 -3.292019 3.603576 
1 1 1   23   21   30 o   12.302   3.6625   0.6363   1.1630  -1.1121   2.3777   2.3101   2.2764   10.251   4.7726   14.353   5.5568 -4.102213 7.325008 
1 1 1   23   21   31 o   25.336   4.3894   9.6866   1.6398   5.7784   5.1947   11.489   2.3962   18.666   7.9407   32.005   3.7434 -13.33855 8.778826 
1 1 1   23   22    0 o   65.854   1.3460   43.602   1.2449   41.438   2.6204   45.561   2.3716   64.281   2.0382   67.427   1.7586 -3.146233 2.692057 
1 1 1   23   22    1 o  107.365   1.5280  115.335   2.2878  118.859   5.1118  112.481   4.1411  108.813   2.3489  105.916   1.9549 2.897041 3.055951 
1 1 1   23   22    2 o   63.711   1.1643   40.508   1.0368   42.473   2.3071   38.904   1.8831   65.099   1.7720   62.322   1.5108 2.776707 2.328602 
1 1 1   23   22    3 o   84.317   1.4081   70.753   1.6608   77.801   3.7233   65.077   2.9983   88.063   2.1140   80.570   1.8607 7.493393 2.816191 
1 1 1   23   22    4 o   30.861   1.8685   9.6743   0.7882   8.8689   1.7971   10.303   1.4039   29.680   3.0275   32.042   2.1907 -2.362087 3.736964 
1 1 1   23   22    5 o   46.276   1.3386   21.523   0.8695   20.754   1.8463   22.207   1.6435   45.484   2.0296   47.069   1.7459 -1.584896 2.677175 
1 1 1   23   22    6 o   74.486   1.3462   55.879   1.4098   49.843   2.8539   61.772   2.7863   70.479   2.0246   78.492   1.7749 -8.012650 2.692469 
1 1 1   23   22    7 o   73.495   1.3457   54.118   1.3902   55.271   2.9891   53.115   2.5989   74.212   2.0139   72.778   1.7855 1.434402 2.691414 
1 1 1   23   22    8 o   59.480   1.4096   35.664   1.1780   32.465   2.4238   38.689   2.2917   56.858   2.1315   62.102   1.8451 -5.244091 2.819147 
1 1 1   23   22    9 o   41.902   1.6491   17.636   0.9516   17.784   2.1995   17.523   1.6773   42.027   2.6168   41.776   2.0075 0.2512169 3.298148 
1 1 1   23   22   10 o   85.816   1.4386   73.941   1.7448   69.919   3.4130   78.149   3.5697   83.427   2.0455   88.205   2.0235 -4.777687 2.877251 
1 1 1   23   22   11 o   94.173   1.4485   89.288   1.9054   87.088   4.1533   91.152   3.5205   93.057   2.2316   95.288   1.8473 -2.231461 2.896998 
1 1 1   23   22   12 o   58.859   1.3532   34.357   1.0710   37.190   2.6849   32.477   1.7818   60.810   2.2076   56.907   1.5655 3.902905 2.706367 
1 1 1   23   22   13 o   20.042   2.8646   4.2112   0.7961   4.8415   1.5636   3.5574   1.6220   21.820   3.5831   18.265   4.4704 3.554869 5.729193 
1 1 1   23   22   14 o   58.194   1.4525   34.094   1.1939   33.113   2.4299   35.042   2.3470   57.360   2.1182   59.029   1.9880 -1.669769 2.904963 
1 1 1   23   22   15 o   38.359   1.9433   14.876   1.0475   12.439   1.9999   17.556   2.1995   35.045   2.8533   41.674   2.6390 -6.628201 3.886591 
1 1 1   23   22   16 o   74.350   1.4737   55.681   1.5470   60.709   3.1857   50.934   3.0075   77.620   2.0521   71.080   2.1156 6.540054 2.947311 
1 1 1   23   22   17 o   59.499   1.4702   35.686   1.2020   35.884   2.7924   35.537   2.1105   59.574   2.3437   59.424   1.7758 0.1498680 2.940445 
1 1 1   23   22   18 o   18.443   3.5080   3.4844   1.0428   6.3130   2.2487   1.0383   1.9446   24.110   4.8338   12.776   5.0850 11.33401 7.015908 
1 1 1   23   22   19 o   26.237   2.9192   7.2597   1.0558   6.2300   1.9999   8.4111   2.2364   24.051   4.3140   28.424   3.9341 -4.372528 5.838472 
1 1 1   23   22   20 o   37.121   2.0307   14.138   1.0617   15.099   2.0797   13.136   2.1688   38.461   2.7037   35.780   3.0308 2.680244 4.061477 
1 1 1   23   22   21 o   53.652   1.7904   29.393   1.3127   29.199   3.0781   29.537   2.2886   53.339   2.8855   53.966   2.1204 -0.6270447 3.580805 
1 1 1   23   22   22 o   31.495   2.2356   10.215   0.9879   8.3866   1.8432   12.328   2.1289   28.444   3.2400   34.545   3.0814 -6.100403 4.471276 
1 1 1   23   22   23 o   30.973   2.3085   9.6316   0.8567   11.204   2.6511   8.8811   1.2657   32.413   4.0896   29.533   2.1428 2.879772 4.616959 
1 1 1   23   22   24 o   36.425   2.2752   14.003   1.1543   11.821   2.3716   16.073   2.2487   33.464   3.5435   39.387   2.8547 -5.922375 4.550301 
1 1 1   23   22   25 o   29.030   2.4247   8.7983   0.9842   10.257   2.2272   7.6431   1.7633   31.092   3.5817   26.968   3.2692 4.123156 4.849358 
1 1 1   23   22   26 o   16.509   3.8987   3.0503   1.0236   2.2149   1.6927   4.3284   2.5897   14.231   4.9022   18.787   6.0636 -4.556298 7.797325 
1 1 1   23   22   27 o   10.948   3.1301   0.7547   0.7655   0.1874   1.5084   1.3394   1.5544   9.8397   4.2350   12.057   4.6103 -2.217227 6.260227 
1 1 1   23   22   28 o   16.230   4.2953   2.2926   1.6237   5.1855   2.6788  -2.1596   4.1226   19.801   6.1358   12.659   6.0124 7.141801 8.590520 
1 1 1   23   22   29 o   14.576   3.7856   2.2243   1.0984   3.6649   2.1473   0.7158   2.2487   17.093   5.5219   12.059   5.1800 5.034091 7.571261 
1 1 1   23   22   30 o   19.682   3.2964   4.7467   0.9842   2.5620   2.0091   6.8444   1.9292   14.665   5.3116   24.699   3.9054 -10.03417 6.592826 
1 1 1   23   23    0 o   94.742   1.3844   89.640   1.8263   93.616   4.1195   86.474   3.2809   96.597   2.1323   92.886   1.7661 3.710159 2.768742 
1 1 1   23   23    1 o  120.592   1.5417  146.125   2.6224  140.525   5.3883  151.434   5.1087  118.319   2.2770  122.864   2.0790 -4.545258 3.083359 
1 1 1   23   23    2 o   42.183   1.4039   17.794   0.8353   19.406   1.7695   16.352   1.5821   43.985   2.0114   40.380   1.9590 3.605503 2.807762 
1 1 1   23   23    3 o   48.139   1.3390   23.578   0.8916   17.983   1.7848   29.162   1.7818   42.334   2.1081   53.945   1.6515 -11.61132 2.677911 
1 1 1   23   23    4 o   16.445   2.8307   2.8134   0.7585   0.3779   1.7756   4.6295   1.3240   11.457   4.7445   21.433   3.0888 -9.975483 5.661393 
1 1 1   23   23    5 o   65.344   1.3974   42.898   1.2824   42.010   2.7310   43.684   2.4177   64.691   2.1108   65.998   1.8316 -1.307709 2.794702 
1 1 1   23   23    6 o   79.297   1.2786   63.045   1.4262   63.388   3.0382   62.742   2.6880   79.486   1.9112   79.107   1.6990 0.3783035 2.557147 
1 1 1   23   23    7 o   98.148   1.5350   97.177   2.1067   91.539   4.5097  102.119   3.9537   95.424   2.3630  100.871   1.9598 -5.446556 3.069900 
1 1 1   23   23    8 o   64.793   1.4065   42.189   1.2871   40.286   2.5989   44.056   2.5498   63.337   2.0517   66.250   1.9243 -2.913689 2.812902 
1 1 1   23   23    9 o   58.125   1.3894   33.723   1.1222   35.823   2.5620   32.087   1.9968   59.702   2.1457   56.549   1.7656 3.152630 2.778713 
1 1 1   23   23   10 o   44.750   1.6779   19.827   1.0450   23.768   2.4238   16.841   1.8371   48.580   2.4946   40.920   2.2447 7.660339 3.355874 
1 1 1   23   23   11 o   31.631   1.8445   10.535   0.7369   8.3620   1.8616   11.959   1.2196   28.742   3.2385   34.520   1.7665 -5.777325 3.688951 
1 1 1   23   23   12 o   9.3933   2.8930  -0.5074   0.7568   0.4270   1.3240  -1.7541   1.7664   10.155   4.1354   8.6318   4.0468 1.523028 5.786025 
1 1 1   23   23   13 o   27.201   2.4932   7.8456   0.8837   10.860   1.8002   4.9398   1.7357   32.779   2.7459   21.622   4.1622 11.15698 4.986348 
1 1 1   23   23   14 o   77.085   1.3703   59.830   1.4906   57.655   3.0536   61.904   2.9123   75.697   2.0170   78.473   1.8556 -2.776634 2.740685 
1 1 1   23   23   15 o  101.579   1.4916  103.791   2.1124  105.978   4.7094  102.012   3.8308  102.474   2.2978  100.683   1.9024 1.790955 2.983140 
1 1 1   23   23   16 o   40.597   1.8796   16.549   1.0535   17.974   2.4699   15.489   1.8371   42.047   2.9371   39.148   2.3463 2.898434 3.759196 
1 1 1   23   23   17 o   73.402   1.5644   53.792   1.6012   61.959   3.6680   47.465   2.8416   78.236   2.3442   68.567   2.0721 9.668388 3.128713 
1 1 1   23   23   18 o   34.720   2.0420   12.305   1.0017   12.368   1.9599   12.239   2.0490   34.829   2.8137   34.611   2.9601 0.2176132 4.083978 
1 1 1   23   23   19 o   37.011   1.9774   14.003   1.0345   13.557   2.0736   14.448   2.0644   36.407   2.8478   37.615   2.7441 -1.207146 3.954743 
1 1 1   23   23   20 o   17.720   2.9636   3.0305   0.9584  -0.6328   1.9323   6.6355   1.9016   10.212   4.5747   25.227   3.7689 -15.01486 5.927242 
1 1 1   23   23   21 o   26.264   2.2624   7.1539   0.8173   6.9673   1.8678   7.2991   1.4531   25.839   3.6142   26.689   2.7222 -0.8500767 4.524704 
1 1 1   23   23   22 o   14.274   4.2507   0.9435   1.4205   0.2918   2.4637   1.8309   3.3546   12.561   5.4094   15.987   6.5583 -3.426231 8.501395 
1 1 1   23   23   23 o   22.004   3.4534   5.5117   1.0245   5.3023   2.3992   5.6678   1.7879   21.273   5.5726   22.734   4.0804 -1.460421 6.906764 
1 1 1   23   23   24 o   27.670   3.3688   8.6219   1.2644   11.268   2.6542   6.2147   2.4146   32.299   4.1088   23.041   5.3397 9.257658 6.737609 
1 1 1   23   23   25 o   14.107   3.3279   2.0884   0.7963   1.2657   2.0644   2.6051   1.2964   12.964   5.2090   15.251   4.1432 -2.286806 6.655827 
1 1 1   23   23   26 o   15.288   3.9846   2.5542   1.1355   2.1903   2.1658   2.9553   2.3869   14.513   5.4732   16.062   5.7924 -1.549170 7.969152 
1 1 1   23   23   27 o   12.391   3.8782  -0.1286   1.3635   1.1735   2.1627  -2.3501   3.6895   12.716   5.2492   12.065   5.7102 0.6509485 7.756379 
1 1 1   23   23   28 o   11.334   3.2408   0.7560   0.8352  -0.2488   1.5698   1.8985   1.7848   9.2914   4.1437   13.377   4.9840 -4.085476 6.481534 
1 1 1   23   23   29 o   26.123   3.7009   8.4510   1.3184   9.0685   2.5989   7.8152   2.6757   27.412   4.9190   24.835   5.5308 2.577074 7.401776 
1 1 1   23   23   30 o   18.494   4.1443   3.7970   1.6871   7.9227   2.7955  -2.4822   4.2547   24.601   5.7744   12.386   5.9461 12.21493 8.288589 
1 1 1   23   24    0 o   30.018   1.8808   8.9445   0.7870   10.343   1.8063   7.8643   1.3947   32.061   2.8170   27.975   2.4928 4.086020 3.761595 
1 1 1   23   24    1 o   32.558   1.5966   10.691   0.7256   10.101   1.5667   11.200   1.3517   31.703   2.4709   33.412   2.0228 -1.708508 3.193266 
1 1 1   23   24    2 o  135.957   1.6580  185.955   3.1807  177.230   6.4850  194.353   6.2423  132.797   2.4417  139.118   2.2435 -6.321075 3.315919 
1 1 1   23   24    3 o   52.032   1.3928   27.190   0.9913   26.991   2.3224   27.338   1.7295   51.840   2.2400   52.224   1.6559 -0.3835068 2.785600 
1 1 1   23   24    4 o   18.477   2.9153   3.5156   0.6950   3.9045   1.8616   3.2840   1.1090   19.189   4.8466   17.765   3.2416 1.424353 5.830686 
1 1 1   23   24    5 o   25.561   2.1229   6.6424   0.7509   6.1010   1.6527   7.0932   1.3763   24.572   3.3631   26.551   2.5918 -1.978905 4.245886 
1 1 1   23   24    6 o   28.294   1.9453   8.1675   0.7634   6.3621   1.5299   9.9656   1.5237   25.110   3.0463   31.479   2.4202 -6.368614 3.890695 
1 1 1   23   24    7 o   10.387   3.1522  -0.3657   0.8614  -2.0029   2.1842   0.7004   1.4223   9.7494   4.5527   11.024   4.3610 -1.274249 6.304404 
1 1 1   23   24    8 o   54.516   1.5556   29.790   1.1867   30.935   2.6204   28.843   2.1688   55.447   2.3630   53.584   2.0238 1.863632 3.111153 
1 1 1   23   24    9 o   24.227   2.2881   5.8362   0.7691   6.9458   1.8063   5.0135   1.3394   26.178   3.4502   22.276   3.0063 3.901350 4.576204 
1 1 1   23   24   10 o   69.093   1.4373   47.870   1.3929   49.281   3.0351   46.673   2.5743   70.009   2.1677   68.176   1.8880 1.832901 2.874609 
1 1 1   23   24   11 o   57.378   1.5140   33.143   1.2177   32.766   2.6266   33.469   2.2702   57.047   2.3021   57.709   1.9669 -0.6619987 3.027952 
1 1 1   23   24   12 o   64.081   1.5040   41.334   1.3483   41.214   2.9430   41.435   2.4883   63.961   2.3006   64.201   1.9379 -0.2402992 3.008048 
1 1 1   23   24   13 o   55.580   1.4918   30.991   1.1425   31.918   2.6542   30.290   2.0060   56.261   2.3588   54.899   1.8270 1.362572 2.983626 
1 1 1   23   24   14 o   84.816   1.4545   71.777   1.7218   79.900   3.9076   65.378   3.0781   89.024   2.1947   80.609   1.9093 8.415901 2.908961 
1 1 1   23   24   15 o   32.167   2.2801   10.691   0.9919   9.6645   2.3040   11.468   1.7418   30.682   3.7547   33.652   2.5880 -2.970078 4.560205 
1 1 1   23   24   16 o   29.057   2.8021   9.1491   1.0547   6.5649   2.2671   11.397   1.9722   24.664   4.7662   33.450   2.9480 -8.786036 5.604259 
1 1 1   23   24   17 o   43.711   1.6501   18.982   1.0014   23.298   2.3501   15.778   1.7449   47.928   2.4517   39.494   2.2091 8.434422 3.300109 
1 1 1   23   24   18 o   10.558   3.1586  -0.8261   0.8791  -2.7494   1.5329   1.7603   2.0613   6.8975   3.3682   14.218   5.3444 -7.320304 6.317214 
1 1 1   23   24   19 o   31.717   2.1290   10.291   0.9449   12.736   2.0275   8.1562   1.7695   35.272   2.8741   28.162   3.1416 7.109631 4.257934 
1 1 1   23   24   20 o   16.090   3.8445   2.7134   1.0388   3.3239   2.2303   2.1811   1.9446   17.392   5.6284   14.787   5.2385 2.604866 7.689003 
1 1 1   23   24   21 o   29.449   2.2570   8.9798   0.9395   8.7982   1.8371   9.1699   1.9231   29.158   3.1502   29.741   3.2331 -0.5828819 4.514007 
1 1 1   23   24   22 o   41.066   2.3686   17.616   1.3604   17.655   2.9706   17.584   2.5098   40.955   3.6267   41.176   3.0477 -0.2211761 4.737208 
1 1 1   23   24   23 o   27.801   2.3620   8.1323   0.9245   7.4588   1.8770   8.7859   1.8217   26.587   3.5299   29.014   3.1393 -2.427551 4.723916 
1 1 1   23   24   24 f   50.026   2.0577   26.788   1.3879   20.045   2.9706   32.701   2.6051   43.580   3.4082   56.473   2.3065 -12.89295 4.115323 
1 1 1   23   24   25 o   32.631   2.1073   10.807   0.9445   14.997   2.2979   7.8827   1.6036   37.805   3.0391   27.458   2.9201 10.34731 4.214618 
1 1 1   23   24   26 o   16.036   4.1157   2.9482   1.1965   3.3454   2.6327   2.6173   2.1934   16.792   6.0805   15.280   5.5484 1.511831 8.231443 
1 1 1   23   24   27 o   45.723   2.1025   22.416   1.3352   19.261   2.7955   25.301   2.5559   42.298   3.3046   49.148   2.6002 -6.850395 4.204906 
1 1 1   23   24   28 o   11.993   3.4923   1.0045   0.9642   0.5407   1.9968   1.4377   1.8647   11.396   4.8878   12.590   4.9893 -1.193594 6.984554 
1 1 1   23   24   29 o   15.401   3.9349   2.8712   1.1190   2.0920   2.2303   3.6557   2.2456   13.947   5.4788   16.854   5.6495 -2.906914 7.869832 
1 1 1   23   24   30 o   14.861   4.6203   2.0229   1.8372   1.6067   4.7831   2.2825   2.9829   15.172   6.9458   14.549   6.0948 0.6223822 9.240662 
1 1 1   23   25    0 o   64.240   1.3501   41.409   1.2201   41.238   2.5897   41.561   2.3071   64.103   2.0200   64.377   1.7918 -0.2746429 2.700162 
1 1 1   23   25    1 o   21.957   2.4597   5.1570   0.7049   3.4591   1.4807   6.7000   1.3455   18.107   4.1718   25.807   2.6070 -7.699734 4.919398 
1 1 1   23   25    2 f  106.141   1.5098  113.313   2.2539  109.812   4.7432  116.484   4.2947  104.547   2.2684  107.734   1.9932 -3.186508 3.019694 
1 1 1   23   25    3 o   78.492   1.3024   61.800   1.4375   61.901   3.0659   61.710   2.7064   78.538   1.9518   78.447   1.7250 0.9050751E-01 2.604861 
1 1 1   23   25    4 o   30.842   1.8721   9.2366   0.7901   12.500   1.9661   7.0441   1.3210   35.223   2.7909   26.461   2.4960 8.761724 3.744256 
1 1 1   23   25    5 o   72.124   1.3556   52.258   1.3809   49.164   2.7617   55.351   2.7617   69.979   1.9733   74.268   1.8593 -4.289169 2.711218 
1 1 1   23   25    6 o   79.251   1.3149   63.149   1.4540   61.882   3.1887   64.211   2.6726   78.491   2.0313   80.012   1.6702 -1.520493 2.629730 
1 1 1   23   25    7 o  121.699   1.5436  148.588   2.6486  155.999   5.6187  141.979   5.0104  124.542   2.2557  118.857   2.1078 5.685272 3.087236 
1 1 1   23   25    8 o   82.991   1.5017   68.990   1.7543   73.639   3.7786   64.960   3.2747   85.575   2.2077   80.408   2.0363 5.167320 3.003467 
1 1 1   23   25    9 o   33.638   1.7892   11.081   0.8217   13.646   2.0459   9.3604   1.3732   36.773   2.7819   30.504   2.2508 6.269129 3.578418 
1 1 1   23   25   10 o   51.059   1.7409   26.011   1.2377   28.938   2.8355   23.743   2.1965   53.551   2.6474   48.566   2.2613 4.984818 3.481730 
1 1 1   23   25   11 o   31.299   2.0806   9.6955   0.9021   12.230   2.1381   7.8459   1.5606   34.740   3.0773   27.857   2.8010 6.883127 4.161155 
1 1 1   23   25   12 o   98.916   1.4567   98.391   2.0341  100.540   4.2424   96.412   3.9076   99.934   2.1226   97.898   1.9957 2.035439 2.913498 
1 1 1   23   25   13 o   43.556   1.6652   19.121   1.0174   19.489   2.2088   18.807   1.8862   43.916   2.5148   43.196   2.1833 0.7198715 3.330305 
1 1 1   23   25   14 o   62.003   1.5029   39.188   1.2683   35.998   2.9245   41.632   2.2395   59.665   2.4508   64.341   1.7403 -4.676212 3.005844 
1 1 1   23   25   15 f   21.991   3.2554   5.0781   0.9550   6.4881   2.3163   4.0888   1.6251   24.487   4.9026   19.494   4.2844 4.993139 6.510870 
1 1 1   23   25   16 o   13.133   3.5645   1.2704   0.9400   1.8954   1.9599   0.6943   1.8063   14.405   5.2434   11.861   4.8302 2.544311 7.129100 
1 1 1   23   25   17 o   38.892   1.9805   15.525   1.0785   16.828   2.0675   14.104   2.2548   40.678   2.5413   37.106   3.0384 3.571735 3.961034 
1 1 1   23   25   18 o   29.540   2.6077   9.0941   1.0759   8.6385   2.3163   9.4894   2.0091   28.740   4.0297   30.339   3.3110 -1.598959 5.215483 
1 1 1   23   25   19 o   23.595   2.9680   6.2036   0.9304   3.8031   1.9016   8.5033   1.8217   18.472   5.0177   28.718   3.1717 -10.24559 5.936070 
1 1 1   23   25   20 o   17.600   2.8136   2.7598   0.8854  -0.6758   1.5698   7.2038   2.0306   9.0190   4.0778   26.181   3.8779 -17.16236 5.627297 
1 1 1   23   25   21 o   23.698   3.0275   6.1047   0.9834   7.6431   2.0582   4.6971   1.8831   26.916   3.8235   20.481   4.6951 6.434830 6.055023 
1 1 1   23   25   22 o   24.177   2.6326   5.9048   0.8335   9.5109   2.1903   3.6895   1.3455   29.998   3.6508   18.356   3.7941 11.64163 5.265284 
1 1 1   23   25   23 o   18.118   4.0309   3.8385   1.1781   4.8015   2.3562   2.8754   2.3562   20.073   5.6380   16.163   5.7623 3.910070 8.061711 
1 1 1   23   25   24 o   22.723   3.3790   5.7678   1.0796   3.4898   1.9446   8.6108   2.4269   17.341   5.1988   28.104   4.3177 -10.76215 6.758000 
1 1 1   23   25   25 o   33.188   2.5250   11.552   1.1358   13.652   2.8477   10.159   1.8893   35.325   4.0308   31.052   3.0421 4.272188 5.049932 
1 1 1   23   25   26 o   41.492   2.1419   18.171   1.2480   21.605   2.6419   15.096   2.3654   45.283   2.9171   37.701   3.1371 7.581406 4.283797 
1 1 1   23   25   27 o   11.495   3.6346  -0.1781   1.2295   0.6021   2.2702  -1.0998   2.6819   11.981   5.1765   11.009   5.1035 0.9721098 7.269285 
1 1 1   23   25   28 o   9.7795   3.2632  -1.7433   1.1763  -2.6143   2.2333  -0.7741   2.4852   8.7550   4.2283   10.804   4.9715 -2.048959 6.526405 
1 1 1   23   25   29 o   19.407   3.7202   4.7962   1.0499   4.4820   2.2333   5.0749   1.9814   18.546   5.5738   20.268   4.9287 -1.722481 7.440419 
1 1 1   23   26    0 o   35.902   1.5550   12.997   0.7587   12.647   1.7940   13.253   1.3148   35.456   2.5300   36.348   1.8087 -0.8919907 3.109986 
1 1 1   23   26    1 o   39.170   1.4939   15.542   0.7904   14.629   1.8739   16.208   1.3670   38.137   2.4568   40.203   1.7002 -2.066212 2.987754 
1 1 1   23   26    2 o   72.175   1.3386   52.161   1.3608   54.506   2.9061   50.095   2.5590   73.687   1.9719   70.663   1.8107 3.023460 2.677151 
1 1 1   23   26    3 o   43.897   1.4821   19.436   0.9028   18.622   2.0029   20.103   1.6435   43.034   2.3272   44.759   1.8360 -1.724941 2.964188 
1 1 1   23   26    4 o   70.559   1.2731   49.510   1.2551   55.121   2.8355   45.054   2.2518   74.098   1.9133   67.021   1.6799 7.077179 2.546148 
1 1 1   23   26    5 o   31.515   1.6106   10.059   0.7067   9.2406   1.5237   10.767   1.3179   30.291   2.5151   32.739   2.0127 -2.448265 3.221284 
1 1 1   23   26    6 o   22.662   2.5825   5.2646   0.7907   7.2499   1.7572   3.6403   1.4377   26.762   3.2830   18.563   3.9873 8.198887 5.164935 
1 1 1   23   26    7 o   68.928   1.3299   46.798   1.2703   56.279   3.0013   39.841   2.2026   74.847   2.0050   63.009   1.7479 11.83769 2.659886 
1 1 1   23   26    8 o   70.110   1.5301   49.394   1.5048   49.963   3.2594   48.906   2.7955   70.457   2.3130   69.764   2.0036 0.6931229 3.060123 
1 1 1   23   26    9 o   24.427   2.2547   5.8708   0.7579   8.0456   1.8309   4.3346   1.2933   28.168   3.2499   20.686   3.1260 7.482134 4.509329 
1 1 1   23   26   10 o   75.256   1.5314   56.437   1.6053   62.841   3.6741   51.468   2.8508   78.970   2.3263   71.541   1.9924 7.429680 3.062890 
1 1 1   23   26   11 o   73.642   1.4882   54.566   1.5491   57.164   3.1672   52.080   3.0321   75.358   2.1015   71.927   2.1077 3.430603 2.976356 
1 1 1   23   26   12 o   70.792   1.4801   50.152   1.4587   53.677   3.3147   47.382   2.6051   72.954   2.2718   68.631   1.8979 4.323006 2.960220 
1 1 1   23   26   13 o   12.038   3.5278   0.4056   1.0006   1.1366   1.9845  -0.3379   2.0183   13.107   5.1620   10.969   4.8100 2.138861 7.055664 
1 1 1   23   26   14 o   12.483   3.6057   0.4971   1.0272   1.7449   2.2733  -0.5315   1.8739   14.687   5.5872   10.278   4.5594 4.408731 7.211451 
1 1 1   23   26   15 o   15.731   3.5804   2.5665   0.9162   3.1058   1.8278   2.0244   1.8371   16.971   5.0308   14.491   5.0958 2.479426 7.160745 
1 1 1   23   26   16 o   18.085   3.1292   3.5515   0.8965   1.1950   1.9814   5.4989   1.6374   13.086   5.1566   23.085   3.5464 -9.999036 6.258406 
1 1 1   23   26   17 o   18.325   3.7340   3.7208   1.0202   3.6188   2.0859   3.8185   1.9968   18.099   5.3760   18.551   5.1837 -0.4515610 7.468077 
1 1 1   23   26   18 o   13.012   3.8041   0.7926   1.1423   1.1305   2.3624   0.4762   2.2118   13.642   5.5347   12.382   5.2204 1.259849 7.608274 
1 1 1   23   26   19 o   24.822   2.6436   6.4261   0.9255   5.9351   1.7510   6.9765   1.9630   23.839   3.6727   25.806   3.8034 -1.967245 5.287207 
1 1 1   23   26   20 o   35.419   2.2274   13.081   1.1028   15.256   2.2026   10.899   2.2088   38.495   2.8609   32.343   3.4146 6.152824 4.454719 
1 1 1   23   26   21 o   22.753   3.3533   5.7486   1.0141   6.3130   2.4330   5.3453   1.7388   23.421   5.3148   22.084   4.0903 1.336609 6.706563 
1 1 1   23   26   22 f   33.128   2.3400   11.528   1.0942   10.961   2.2149   12.082   2.1627   32.262   3.4327   33.993   3.1811 -1.731232 4.680021 
1 1 1   23   26   23 o   27.812   3.2508   8.5340   1.2331   10.933   2.7126   6.5341   2.2610   31.718   4.2761   23.907   4.8975 7.810572 6.501586 
1 1 1   23   26   24 o   13.710   3.8484   1.5734   1.1218   0.9277   2.1565   2.2733   2.3378   12.506   5.2069   14.913   5.6681 -2.407120 7.696701 
1 1 1   23   26   25 o   21.731   3.8889   5.7423   1.1801   5.9843   2.6972   5.5542   2.0982   21.779   6.0027   21.684   4.9458 0.9534836E-01 7.777760 
1 1 1   23   26   26 o   18.067   4.1836   4.1670   1.2227   4.3008   2.7679   4.0612   2.1903   18.154   6.2672   17.981   5.5435 0.1727982 8.367110 
1 1 1   23   26   27 o   28.172   3.1904   9.1258   1.2338   7.7414   2.3962   10.595   2.5436   25.557   4.8630   30.786   4.1312 -5.228289 6.380877 
1 1 1   23   26   28 o   17.575   4.2665   4.0658   1.3284   2.9491   2.8785   5.0227   2.4668   15.678   6.2035   19.471   5.8591 -3.793001 8.533009 
1 1 1   23   26   29 o   17.348   4.4498   3.7330   1.6745   6.2669   2.8477   0.1167   4.0643   21.082   6.2855   13.615   6.3004 7.467152 8.899618 
1 1 1   23   27    0 o   79.036   1.3731   62.855   1.5252   60.405   3.2133   65.068   2.9030   77.545   2.0719   80.527   1.8025 -2.981705 2.746237 
1 1 1   23   27    1 o   25.799   2.0534   6.9747   0.7008   5.3115   1.5944   8.2790   1.2503   22.898   3.4815   28.700   2.1782 -5.802301 4.106738 
1 1 1   23   27    2 o   66.922   1.3819   44.974   1.2897   44.974   2.8539   44.974   2.3531   66.895   2.1331   66.949   1.7574 -0.5374908E-01 2.763823 
1 1 1   23   27    3 o   23.555   2.0003   5.5524   0.6456   5.9197   1.5391   5.2869   1.1121   24.193   3.1809   22.917   2.4263 1.275440 4.000583 
1 1 1   23   27    4 o   9.8996   3.0907  -0.4670   0.8457  -0.5038   1.6251  -0.4270   1.7633   9.6227   4.2601   10.176   4.4790 -0.5537062 6.181437 
1 1 1   23   27    5 o   54.004   1.3752   29.383   1.0306   28.444   2.2948   30.149   1.8708   53.191   2.1571   54.816   1.7065 -1.625355 2.750483 
1 1 1   23   27    6 o   44.768   1.4824   20.332   0.9259   17.477   1.9169   23.000   1.7910   41.676   2.2998   47.860   1.8711 -6.184345 2.964798 
1 1 1   23   27    7 o  149.303   1.7974  224.734   3.7736  224.707   8.0394  224.757   7.1117  149.221   2.6938  149.386   2.3803 -0.1649780 3.594777 
1 1 1   23   27    8 o   19.312   3.1861   3.8200   0.8166   5.0411   2.1074   3.0474   1.3332   21.682   4.9644   16.943   3.9949 4.738987 6.372199 
1 1 1   23   27    9 o   39.951   1.8418   16.274   0.9819   15.286   2.3869   16.964   1.6681   38.836   3.0731   41.066   2.0310 -2.230007 3.683638 
1 1 1   23   27   10 o   45.601   1.8108   21.187   1.1292   19.698   2.5835   22.343   2.0060   44.096   2.9295   47.106   2.1292 -3.010273 3.621511 
1 1 1   23   27   11 o   48.241   1.7428   23.634   1.1589   22.499   2.6173   24.536   2.0797   47.131   2.7767   49.351   2.1071 -2.220329 3.485649 
1 1 1   23   27   12 o   52.656   1.6326   27.973   1.2021   28.321   2.6419   27.682   2.2057   52.913   2.4965   52.399   2.1047 0.5138741 3.265293 
1 1 1   23   27   13 o   28.768   2.3608   8.5101   0.9266   8.1254   2.1504   8.8013   1.6282   28.094   3.8272   29.441   2.7651 -1.347315 4.721550 
1 1 1   23   27   14 o   17.709   3.3840   3.4112   0.9469   1.4162   2.1903   4.9306   1.6681   13.921   5.4382   21.496   4.0288 -7.575486 6.767931 
1 1 1   23   27   15 o   40.907   1.9461   17.037   1.1225   17.268   2.3593   16.828   2.1412   41.139   2.8675   40.676   2.6320 0.4628448 3.892292 
1 1 1   23   27   16 f   21.156   3.1541   4.9789   0.9241   3.3270   1.9968   6.4020   1.7203   17.421   5.2774   24.890   3.4558 -7.469858 6.308184 
1 1 1   23   27   17 o   49.096   1.7800   24.487   1.2328   26.204   2.6081   22.948   2.3378   50.705   2.5719   47.488   2.4615 3.217331 3.559961 
1 1 1   23   27   18 o   11.497   3.5936  -0.8113   1.2070   0.7557   2.3777  -2.4269   2.4515   13.090   5.4598   9.9044   4.6740 3.185774 7.187221 
1 1 1   23   27   19 o   35.989   2.0499   13.319   1.0418   12.273   2.0183   14.435   2.1535   34.521   2.9233   37.458   2.8745 -2.936260 4.099814 
1 1 1   23   27   20 o   16.336   3.7327   2.8134   0.9360   4.1288   2.4269   1.9876   1.5237   18.888   5.8376   13.784   4.6536 5.104828 7.465488 
1 1 1   23   27   21 f   14.423   3.7300   1.9361   1.0424   2.9829   1.9814   0.7741   2.1995   16.301   5.3068   12.546   5.2431 3.755035 7.460064 
1 1 1   23   27   22 o   10.283   3.3933  -1.8296   1.2322  -0.8509   2.3685  -2.8907   2.5682   10.885   4.9518   9.6814   4.6408 1.203481 6.786624 
1 1 1   23   27   23 o   13.466   3.8903   1.2270   1.1807   2.0275   2.4822   0.5007   2.2518   14.768   5.7850   12.165   5.2031 2.602624 7.780677 
1 1 1   23   27   24 o   23.011   3.8065   6.3175   1.1872   6.8045   2.8170   5.9627   2.0521   23.318   6.0053   22.704   4.6792 0.6144199 7.613078 
1 1 1   23   27   25 o   10.272   3.5168  -2.1114   1.2412  -1.7019   1.8125  -3.0013   3.9383   8.4516   4.0011   12.093   5.7847 -3.641105 7.033580 
1 1 1   23   27   26 o   39.587   2.5984   17.143   1.4512   19.010   3.0106   15.406   2.8017   41.728   3.6074   37.447   3.7408 4.281002 5.196816 
1 1 1   23   27   27 o   12.651   3.5807   0.7995   0.9573  -0.9523   1.5145   3.8093   2.6020   8.2101   3.8173   17.092   6.0591 -8.882334 7.161337 
1 1 1   23   27   28 o   10.859   3.7222  -1.3632   1.2557  -1.1090   1.7295  -2.0367   4.5834   8.6416   4.0415   13.077   6.2519 -4.435248 7.444494 
1 1 1   23   28    0 o   20.537   2.3603   4.0128   0.6348   5.5572   1.7818   3.1580   0.9861   23.381   3.8102   17.693   2.7868 5.688524 4.720593 
1 1 1   23   28    1 o   39.724   1.5305   16.310   0.8190   13.025   1.8278   18.976   1.4838   35.958   2.5416   43.489   1.7059 -7.530777 3.061044 
1 1 1   23   28    2 o   24.781   1.9208   5.9449   0.6404   7.6861   1.6712   4.8630   1.0383   27.580   3.0297   21.982   2.3618 5.597387 3.841502 
1 1 1   23   28    3 o   13.846   2.7227   2.0106   0.5650   1.3455   1.3517   2.4883   0.9708   12.299   4.3664   15.393   3.2537 -3.094367 5.445330 
1 1 1   23   28    4 o   29.322   1.7244   8.6253   0.7076   9.0532   1.5667   8.2729   1.2902   29.968   2.6140   28.677   2.2496 1.290745 3.448731 
1 1 1   23   28    5 o   24.871   2.1543   6.0746   0.7274   7.4404   1.8371   5.1794   1.2042   27.083   3.3915   22.659   2.6573 4.424711 4.308535 
1 1 1   23   28    6 o   29.633   1.8802   8.6589   0.7669   10.525   1.8586   7.3482   1.3056   32.264   2.8802   27.003   2.4175 5.261286 3.760349 
1 1 1   23   28    7 o   30.586   1.9713   9.1768   0.8249   13.326   1.9937   6.2484   1.4070   36.314   2.7451   24.858   2.8300 11.45624 3.942693 
1 1 1   23   28    8 o   86.010   1.4790   73.763   1.7657   80.683   4.0765   68.475   3.1150   89.485   2.2778   82.535   1.8871 6.949944 2.957937 
1 1 1   23   28    9 o   18.541   3.1684   3.6372   0.7980   3.9260   1.9354   3.4345   1.3578   19.096   5.0062   17.987   3.8849 1.109697 6.336779 
1 1 1   23   28   10 o   53.209   1.6111   26.916   1.1052   35.773   3.1734   22.183   1.6957   59.450   2.6690   46.968   1.8052 12.48184 3.222123 
1 1 1   23   28   11 o   32.034   2.0125   10.105   0.8853   13.068   2.1750   8.0701   1.4930   35.844   3.0340   28.224   2.6449 7.619228 4.024951 
1 1 1   23   28   12 o   19.056   3.4231   3.8981   0.9179   4.6971   2.0552   3.2532   1.6589   20.757   5.0021   17.355   4.6742 3.401819 6.846147 
1 1 1   23   28   13 o   46.243   1.6812   21.644   1.0789   21.780   2.4330   21.535   1.9384   46.309   2.6269   46.176   2.0990 0.1334839 3.362494 
1 1 1   23   28   14 o   50.066   1.6583   25.485   1.1686   23.230   2.3747   27.669   2.3009   47.839   2.4819   52.293   2.2000 -4.454197 3.316620 
1 1 1   23   28   15 o   17.990   3.3547   3.5745   0.8822   2.7034   1.8248   4.3899   1.7080   15.913   5.0853   20.068   4.3769 -4.154982 6.709489 
1 1 1   23   28   16 o   34.785   2.2505   12.562   1.0822   11.403   2.3716   13.535   1.9907   33.167   3.5752   36.403   2.7342 -3.235561 4.500906 
1 1 1   23   28   17 o   18.434   3.1448   3.7929   0.8524   2.2548   1.9599   4.9766   1.5084   14.964   5.2634   21.903   3.4432 -6.938599 6.289588 
1 1 1   23   28   18 o   23.807   3.2499   6.2977   1.0472   5.0749   2.2733   7.3421   1.9415   21.118   5.3688   26.496   3.6638 -5.377600 6.499843 
1 1 1   23   28   19 o   29.563   2.5295   9.1420   1.0526   7.8674   2.0060   10.549   2.2149   27.365   3.6653   31.761   3.4869 -4.395441 5.058914 
1 1 1   23   28   20 o   33.485   2.4843   11.695   1.1332   12.506   2.7341   11.121   1.9354   34.224   3.9944   32.746   2.9551 1.477940 4.968631 
1 1 1   23   28   21 o   18.059   3.7379   3.7943   1.0117   3.9199   1.8371   3.6403   2.2518   18.449   4.8964   17.668   5.6493 0.7806072 7.475887 
1 1 1   23   28   22 o   26.464   3.3555   7.8955   1.1326   7.5725   2.8631   8.1070   1.8739   25.194   5.7987   27.733   3.3784 -2.539694 6.711092 
1 1 1   23   28   23 o   11.168   3.1417   0.6688   0.7834  -0.3809   1.4746   1.8586   1.6712   8.9399   4.0007   13.397   4.8451 -4.456739 6.283371 
1 1 1   23   28   24 o   23.750   3.6148   7.0065   1.2017   4.2209   2.7187   9.2129   2.1535   18.332   6.2162   29.169   3.6914 -10.83662 7.229624 
1 1 1   23   28   25 o   36.150   2.6106   14.234   1.3260   12.254   2.4453   16.580   2.8969   33.455   3.6547   38.845   3.7288 -5.389931 5.221183 
1 1 1   23   28   26 o   18.225   4.2803   3.6630   1.6385   6.9089   2.7494  -1.1244   4.0550   23.196   5.9087   13.253   6.1944 9.943510 8.560544 
1 1 1   23   28   27 o   19.792   4.3253   5.3174   1.3821   3.9352   2.8416   6.6263   2.6911   17.197   6.3082   22.386   5.9192 -5.189701 8.650503 
1 1 1   23   28   28 o   19.627   4.0610   5.1101   1.1967   3.9659   2.1750   6.5096   2.6604   17.341   5.5529   21.913   5.9272 -4.572233 8.121968 
1 1 1   23   29    0 o   18.665   2.2885   3.7333   0.5390   2.9860   1.3302   4.2424   0.9062   16.792   4.0102   20.539   2.2062 -3.746910 4.577002 
1 1 1   23   29    1 o   41.247   1.2058   16.052   0.6478   21.854   1.8340   12.884   1.0015   46.641   1.9661   35.853   1.3967 10.78852 2.411645 
1 1 1   23   29    2 o   30.504   1.9013   9.9454   0.7065   7.5479   1.8586   11.416   1.1397   27.279   3.4065   33.728   1.6896 -6.448360 3.802515 
1 1 1   23   29    3 o   23.347   2.2791   5.4609   0.7330   6.0058   1.7357   5.0627   1.2687   24.308   3.5701   22.385   2.8339 1.923296 4.558125 
1 1 1   23   29    4 o   18.261   2.6687   3.8538   0.7145   0.7803   1.6620   6.1716   1.2534   11.787   4.6979   24.736   2.5335 -12.94973 5.337456 
1 1 1   23   29    5 o   11.102   3.1117   0.4893   0.7249  -1.0844   2.2118   1.2564   1.0783   10.696   4.8380   11.508   3.9148 -0.8122387 6.223452 
1 1 1   23   29    6 o   41.119   1.5669   17.092   0.8440   16.733   2.1596   17.323   1.3855   40.700   2.6531   41.537   1.6677 -0.8378334 3.133744 
1 1 1   23   29    7 o  108.967   1.6150  119.596   2.4639  120.604   5.3791  118.745   4.5466  109.322   2.4602  108.612   2.0930 0.7099457 3.230059 
1 1 1   23   29    8 o   46.882   1.5934   21.765   1.0047   24.361   2.5405   20.066   1.6620   49.092   2.5875   44.671   1.8602 4.421501 3.186788 
1 1 1   23   29    9 o   35.025   2.0764   12.740   0.9730   10.826   2.2610   14.186   1.7080   32.557   3.4724   37.493   2.2778 -4.936359 4.152802 
1 1 1   23   29   10 o   55.612   1.7057   31.238   1.3013   31.482   3.0382   31.055   2.2764   55.718   2.7264   55.506   2.0505 0.2115555 3.411460 
1 1 1   23   29   11 o   13.969   3.5779   1.7247   0.8626   1.5022   2.3654   1.8524   1.3578   14.431   5.6485   13.508   4.3930 0.9229565 7.155717 
1 1 1   23   29   12 o   43.513   1.8934   19.553   1.1289   16.758   2.4822   21.885   2.0705   40.506   3.0640   46.520   2.2254 -6.014069 3.786875 
1 1 1   23   29   13 f   42.274   1.9514   18.046   1.1299   19.317   2.6972   17.129   1.9446   43.441   3.1044   41.107   2.3652 2.334099 3.902808 
1 1 1   23   29   14 o   48.348   1.7185   23.746   1.1740   23.289   2.2794   24.232   2.4207   47.885   2.3801   48.812   2.4796 -0.9277992 3.437084 
1 1 1   23   29   15 o   35.184   2.0783   12.810   1.0153   11.262   2.1627   14.180   1.9139   33.059   3.2709   37.309   2.5649 -4.249931 4.156632 
1 1 1   23   29   16 f   22.158   3.3900   5.5524   1.0628   3.3085   2.2487   7.5633   2.0152   17.394   5.6534   26.921   3.7428 -9.527493 6.780052 
1 1 1   23   29   17 o   44.976   1.8372   20.129   1.1242   24.441   2.8170   17.265   1.8708   48.758   2.8888   41.195   2.2707 7.562782 3.674432 
1 1 1   23   29   18 f   16.647   3.5317   3.0651   0.8812   3.2287   2.0613   2.9430   1.5391   17.012   5.4016   16.282   4.5514 0.7306023 7.063468 
1 1 1   23   29   19 f   20.236   4.0304   4.7715   1.1950   5.4190   2.6081   4.2240   2.2057   21.392   5.9057   19.081   5.4861 2.310764 8.060728 
1 1 1   23   29   20 o   30.985   2.5876   10.133   1.1290   11.480   2.4238   8.9579   2.1135   32.892   3.6845   29.078   3.6343 3.814224 5.175264 
1 1 1   23   29   21 o   33.816   2.6555   12.619   1.1948   16.408   2.3009   8.5279   2.4852   39.719   2.8965   27.913   4.4517 11.80620 5.311071 
1 1 1   23   29   22 o   14.695   3.9735   2.1257   1.1535   1.8278   2.5006   2.3808   2.1412   14.421   5.7580   14.969   5.4773 -0.5474043 7.947036 
1 1 1   23   29   23 o   22.571   3.4801   6.0190   1.1136   4.1595   2.2395   7.8582   2.2149   18.440   5.5895   26.702   4.1475 -8.261980 6.960173 
1 1 1   23   29   24 o   17.164   4.0124   3.5358   1.1402   4.9643   2.5467   2.3777   2.0644   19.703   5.9581   14.624   5.3756 5.078793 8.024721 
1 1 1   23   29   25 o   16.848   4.0557   3.4275   1.1554   2.3101   2.0705   4.8384   2.6143   14.427   5.3695   19.268   6.0796 -4.840779 8.111305 
1 1 1   23   29   26 o   16.703   4.0534   3.4302   1.1483   2.1535   2.0029   5.1456   2.6911   13.912   5.2585   19.494   6.1700 -5.582013 8.106834 
1 1 1   23   29   27 f   13.641   4.3043   0.8326   1.6672   1.3578   2.7894   0.0522   4.1441   13.453   5.7736   13.829   6.3853 -0.3766165 8.608538 
1 1 1   23   30    0 o   44.974   1.2471   20.297   0.7743   20.416   1.7756   20.205   1.3732   45.068   1.9699   44.879   1.5299 0.1886482 2.494209 
1 1 1   23   30    1 o   51.486   1.2880   27.328   0.8972   21.903   1.9845   31.804   1.6374   46.658   2.1267   56.315   1.4538 -9.656769 2.576079 
1 1 1   23   30    2 o   46.263   1.4009   21.547   0.8883   21.326   2.0675   21.713   1.5575   46.019   2.2463   46.507   1.6745 -0.4877205 2.801759 
1 1 1   23   30    3 o   60.769   1.3896   36.032   1.1287   43.020   2.9430   31.685   1.8309   65.355   2.2515   56.183   1.6294 9.171684 2.779278 
1 1 1   23   30    4 o   43.769   1.5694   19.543   0.8818   18.294   2.3040   20.318   1.4285   42.545   2.7078   44.993   1.5874 -2.448658 3.138770 
1 1 1   23   30    5 o   15.943   3.2731   2.6583   0.7642   2.4760   1.9077   2.7802   1.2749   15.719   5.2071   16.167   3.9673 -0.4473057 6.546244 
1 1 1   23   30    6 o   72.016   1.4171   52.106   1.4244   53.127   3.1611   51.269   2.5928   72.616   2.1766   71.416   1.8153 1.200394 2.834191 
1 1 1   23   30    7 f   11.899   3.2171   0.8018   0.7486  -0.8878   2.4023   1.5667   1.0875   11.387   5.1009   12.412   3.9216 -1.024189 6.434184 
1 1 1   23   30    8 o   28.452   2.2559   8.3799   0.8231   7.6984   2.1350   8.8074   1.3394   27.366   3.9009   29.538   2.2672 -2.172054 4.511899 
1 1 1   23   30    9 o   12.208   3.7635  -0.2170   1.2169  -0.1014   2.2979  -0.3471   2.5866   11.997   5.1960   12.420   5.4459 -0.4230328 7.527013 
1 1 1   23   30   10 o   23.501   3.0878   6.0247   0.9260   5.0381   2.3040   6.6877   1.5483   21.390   5.3854   25.613   3.0225 -4.223436 6.175590 
1 1 1   23   30   11 o   17.307   3.2980   2.9936   0.8415   5.3852   2.1074   1.4039   1.4008   22.209   4.8770   12.404   4.4409 9.805251 6.595984 
1 1 1   23   30   12 o   24.005   3.2745   6.7822   1.0008   3.7018   2.4484   8.9119   1.6927   18.457   5.8897   29.553   2.8638 -11.09615 6.549006 
1 1 1   23   30   13 o   31.923   2.3012   10.590   1.0160   9.5263   2.2149   11.492   1.8770   30.308   3.6540   33.538   2.7983 -3.229679 4.602406 
1 1 1   23   30   14 o   41.095   1.5808   17.003   0.8855   17.940   2.1320   16.337   1.5145   41.973   2.5397   40.217   1.8829 1.756229 3.161561 
1 1 1   23   30   15 o   14.218   2.8379   1.8437   0.7633  -0.8110   1.7910   3.8154   1.3302   9.5742   4.3407   18.861   3.6568 -9.286757 5.675741 
1 1 1   23   30   16 o   15.044   3.6779   2.2760   0.9049   2.7709   2.3501   1.9661   1.4715   16.330   5.7615   13.758   4.5732 2.572421 7.355844 
1 1 1   23   30   17 o   13.542   4.0988   0.5285   1.3559   1.0230   2.2149  -0.2519   3.4959   13.076   5.3407   14.009   6.2191 -0.9324484 8.197592 
1 1 1   23   30   18 o   32.575   2.1501   10.748   0.9690   14.214   2.2948   8.2145   1.6773   36.989   3.1020   28.160   2.9781 8.828400 4.300199 
1 1 1   23   30   19 o   21.046   3.6710   5.0505   1.0665   5.9167   2.4914   4.4022   1.8647   22.435   5.5709   19.656   4.7822 2.778856 7.341916 
1 1 1   23   30   20 o   38.760   2.3115   15.788   1.2578   15.941   2.7064   15.655   2.3501   38.804   3.4873   38.716   3.0350 0.8831406E-01 4.623071 
1 1 1   23   30   21 o   24.389   3.1831   6.6916   1.0566   6.6324   2.0890   6.7523   2.1381   24.298   4.4657   24.481   4.5372 -0.1832066 6.366224 
1 1 1   23   30   22 f   20.909   4.1587   5.4391   1.2783   5.3330   2.7771   5.5296   2.3685   20.498   6.2265   21.319   5.5147 -0.8211288 8.317480 
1 1 1   23   30   23 o   18.312   3.8466   4.0814   1.0617   3.7048   1.9692   4.5220   2.3040   17.524   5.2271   19.101   5.6446 -1.576849 7.693130 
1 1 1   23   30   24 o   31.191   3.1394   11.294   1.2941   9.9778   2.8846   12.365   2.3470   28.661   5.2260   33.720   3.4801 -5.059441 6.278719 
1 1 1   23   30   25 o   19.286   4.0431   4.6103   1.2379   7.3605   2.8017   2.4330   2.2180   23.892   5.8923   14.679   5.5379 9.213115 8.086282 
1 1 1   23   30   26 o   13.661   4.1510   1.2413   1.4135   1.9231   2.1842  -0.0092   4.0059   13.628   5.4001   13.694   6.3057 -0.6644630E-01 8.302016 
1 1 1   23   30   27 o   16.034   4.1511   2.7203   1.5010   5.0442   2.3654  -1.3148   4.1073   19.363   5.7185   12.705   6.0187 6.657513 8.302189 
1 1 1   23   31    0 o   24.345   3.6072   6.6064   0.7192   5.4436   3.4836   6.9089   0.9062   22.463   7.0045   26.228   1.7276 -3.765314 7.214370 
1 1 1   23   31    1 o   22.965   1.8645   5.6083   0.5236   4.3930   1.3855   6.3467   0.8417   20.790   3.3321   25.141   1.6740 -4.350895 3.728937 
1 1 1   23   31    2 o   20.758   2.2687   4.3255   0.5657   4.8630   1.6527   4.0458   0.8602   21.471   3.9980   20.045   2.1456 1.425493 4.537320 
1 1 1   23   31    3 o   24.280   2.0708   5.9713   0.6682   5.9843   1.6742   5.9627   1.1121   24.240   3.4534   24.321   2.2863 -0.8038330E-01 4.141626 
1 1 1   23   31    4 o   44.715   1.4658   20.202   0.8741   19.778   2.1596   20.490   1.4684   44.259   2.4397   45.170   1.6254 -0.9103012 2.931604 
1 1 1   23   31    5 o   21.066   2.8489   5.2677   0.7186   2.7034   1.9446   6.7707   1.1397   16.219   5.2563   25.913   2.1991 -9.694227 5.697745 
1 1 1   23   31    6 o   56.356   1.4787   31.403   1.1178   35.340   2.8477   28.858   1.8401   59.136   2.4078   53.576   1.7173 5.560017 2.957449 
1 1 1   23   31    7 o   17.562   3.0488   3.1393   0.6845   4.0366   1.9753   2.6634   1.0476   19.273   5.0599   15.850   3.4025 3.422979 6.097554 
1 1 1   23   31    8 o   26.416   2.1897   7.0175   0.7729   7.6247   1.9630   6.6232   1.2749   27.256   3.6010   25.575   2.4924 1.681505 4.379450 
1 1 1   23   31    9 f   16.815   3.7524   2.2646   1.2489   5.2931   2.2948  -1.3517   2.7402   21.923   5.2873   11.707   5.3260 10.21573 7.504802 
1 1 1   23   31   10 o   38.372   1.8760   14.538   0.9781   17.784   2.4637   12.402   1.6220   41.747   2.9508   34.997   2.3174 6.750732 3.751986 
1 1 1   23   31   11 o   48.738   1.7144   24.542   1.1214   21.630   2.6266   26.711   1.9569   46.032   2.8530   51.445   1.9019 -5.413876 3.428816 
1 1 1   23   31   12 o   12.814   3.4190   1.3506   0.7967   1.7357   2.0828   1.1121   1.2902   14.197   5.3634   11.431   4.2418 2.765705 6.838099 
1 1 1   23   31   13 o   10.700   3.4518  -1.4306   1.1739  -2.6358   2.2764  -0.1475   2.4238   9.3052   4.4385   12.095   5.2877 -2.789785 6.903630 
1 1 1   23   31   14 o   31.881   2.1808   10.522   0.9620   9.9195   2.1350   11.016   1.7510   30.930   3.4514   32.831   2.6667 -1.901083 4.361584 
1 1 1   23   31   15 o   26.846   2.5282   7.4756   0.9552   8.3036   2.0675   6.7645   1.7756   28.192   3.6668   25.499   3.4817 2.692652 5.056416 
1 1 1   23   31   16 o   22.803   3.3972   5.4733   1.0736   9.0409   2.6665   3.0689   1.7971   28.990   4.5990   16.615   5.0012 12.37453 6.794321 
1 1 1   23   31   17 o   15.815   4.1124   2.0232   1.3574   3.8769   2.2579  -0.7711   3.4038   18.355   5.6222   13.275   6.0032 5.079957 8.224823 
1 1 1   23   31   18 o   39.052   2.2368   15.956   1.2279   13.802   2.4269   18.162   2.4852   36.281   3.3445   41.823   2.9712 -5.541382 4.473658 
1 1 1   23   31   19 o   25.672   3.3937   7.4187   1.1732   8.2760   2.6419   6.7338   2.1105   26.831   5.1071   24.512   4.4707 2.319101 6.787478 
1 1 1   23   31   20 o   27.632   3.2810   8.2988   1.2289   11.151   2.9184   6.2239   2.1228   31.834   4.5838   23.429   4.6957 8.404560 6.562068 
1 1 1   23   31   21 f   32.605   2.7090   11.511   1.2213   11.422   2.7556   11.581   2.1934   32.183   4.2811   33.026   3.3207 -0.8429070 5.418023 
1 1 1   23   31   22 o   15.573   3.9958   2.7550   1.1374   2.6235   2.2641   2.8877   2.2856   15.322   5.6298   15.824   5.6718 -0.5019445 7.991522 
1 1 1   23   31   23 o   27.805   3.6104   9.3647   1.3595   7.0963   2.7802   11.535   2.6604   23.515   5.9130   32.095   4.1445 -8.580078 7.220814 
1 1 1   23   31   24 o   20.721   3.6380   5.2728   1.1150   3.1457   2.1688   7.5233   2.2948   16.112   5.5492   25.329   4.7061 -9.216465 7.276006 
1 1 1   23   31   25 o   24.847   3.4938   7.1640   1.1205   9.7014   2.9676   5.6248   1.8002   27.734   5.5459   21.959   4.2507 5.775499 6.987555 
1 1 1   23   31   26 o   12.207   3.4842   1.3183   0.9180   1.8616   2.0367   0.8724   1.6712   13.307   5.2330   11.107   4.6014 2.200158 6.968346 
1 1 1   23   32    0 o   25.665   3.0503   8.9378   0.4886   4.1288   2.5928   10.055   0.6021   19.644   6.0262   31.686   0.9501 -12.04159 6.100652 
1 1 1   23   32    1 o   9.5013   2.5975   0.5876   0.4412   1.0045   1.2933   0.3717   0.6697   11.295   4.2358   7.7073   3.0078 3.587972 5.195065 
1 1 1   23   32    2 o   14.976   2.6844   2.3350   0.5416   2.5897   1.4039   2.1750   0.8817   15.603   4.3422   14.350   3.1574 1.252459 5.368756 
1 1 1   23   32    3 o   38.538   1.4337   14.669   0.7646   17.621   1.8155   12.521   1.3210   41.802   2.1716   35.275   1.8724 6.526211 2.867349 
1 1 1   23   32    4 f   25.376   1.8201   6.3828   0.6330   7.5018   1.5452   5.6064   1.0721   27.187   2.8418   23.565   2.2748 3.621748 3.640158 
1 1 1   23   32    5 o   43.517   1.4792   19.041   0.8955   19.624   2.0183   18.576   1.6097   44.078   2.2895   42.956   1.8737 1.122086 2.958426 
1 1 1   23   32    6 o   26.373   1.9751   7.0850   0.7296   6.7922   1.5606   7.3421   1.3701   25.825   3.0214   26.921   2.5447 -1.095800 3.950203 
1 1 1   23   32    7 o   38.905   1.7016   15.486   0.9099   14.061   2.0337   16.641   1.6466   37.197   2.7336   40.613   2.0272 -3.415627 3.403254 
1 1 1   23   32    8 o   51.876   1.4688   27.325   1.0655   25.240   2.2610   29.184   2.0152   49.946   2.2634   53.806   1.8727 -3.859951 2.937698 
1 1 1   23   32    9 o   10.399   3.1021   0.2229   0.7793   0.1628   1.6527   0.2765   1.4746   10.564   4.4860   10.233   4.2858 0.3314857 6.204238 
1 1 1   23   32   10 o   13.280   3.9584   0.2952   1.3088   1.4868   2.2702  -1.3271   3.0904   14.101   5.5307   12.458   5.6645 1.642997 7.916819 
1 1 1   23   32   11 o   25.911   2.9362   7.5030   0.9745   4.9643   2.1289   9.6461   1.7971   21.130   5.0904   30.691   2.9278 -9.560646 5.872312 
1 1 1   23   32   12 o   14.841   3.7234   2.1319   0.9847   2.7095   2.0675   1.6067   1.8801   16.080   5.4208   13.602   5.1058 2.477676 7.446754 
1 1 1   23   32   13 o   48.273   1.6983   23.850   1.1427   22.278   2.4668   25.206   2.1289   46.694   2.6415   49.852   2.1352 -3.158016 3.396576 
1 1 1   23   32   14 o   42.519   1.8357   18.513   1.0956   18.076   2.3347   18.899   2.0644   41.977   2.7810   43.062   2.3970 -1.084961 3.671446 
1 1 1   23   32   15 o   25.112   2.6669   6.6039   0.9436   7.4711   2.0060   5.8337   1.7818   26.666   3.7613   23.557   3.7817 3.108770 5.333774 
1 1 1   23   32   16 o   12.849   3.9609  -0.6320   1.4533   1.4991   2.3900  -3.9383   3.7079   14.050   5.6217   11.647   5.5814 2.403459 7.921851 
1 1 1   23   32   17 o   22.287   3.5501   5.6886   1.0767   5.5112   2.4515   5.8276   1.9200   21.648   5.6154   22.925   4.3452 -1.276438 7.100280 
1 1 1   23   32   18 o   35.927   2.1185   13.422   1.0739   14.635   2.2641   12.328   2.0429   37.454   3.0225   34.400   2.9693 3.053776 4.236968 
1 1 1   23   32   19 o   14.350   4.4441   0.6609   1.6018   0.1628   2.6051   1.4561   4.1595   12.506   5.4744   16.195   7.0022 -3.689450 8.888208 
1 1 1   23   32   20 f   14.523   3.7224   2.2363   0.9921   1.9169   2.0890   2.5252   1.8893   14.009   5.3481   15.038   5.1792 -1.029551 7.444858 
1 1 1   23   32   21 f   12.567   4.0484  -0.3250   1.4695  -0.5745   2.3962   0.0707   3.8001   11.057   5.0166   14.076   6.3553 -3.018525 8.096722 
1 1 1   23   32   22 o   12.608   3.7249   1.1000   1.0343   1.4838   2.7556   0.8694   1.6558   13.938   5.8492   11.278   4.6139 2.660240 7.449867 
1 1 1   23   32   23 o   21.129   3.8207   5.5477   1.1491   4.9859   2.2487   6.1348   2.3501   19.956   5.4725   22.301   5.3331 -2.345158 7.641333 
1 1 1   23   32   24 o   11.115   3.7105  -0.9939   1.2638  -0.3103   1.7940  -2.6235   4.2762   9.7393   4.3837   12.491   5.9880 -2.752086 7.421095 
1 1 1   23   32   25 o   19.351   4.2118   4.9881   1.2549   5.7078   2.7648   4.3899   2.2979   20.398   6.2160   18.303   5.6850 2.094963 8.423650 
1 1 1   23   33    0 o   47.896   3.3788   24.097   2.2409   25.805   4.1318   22.072   4.8968   50.012   4.1309   45.781   5.3481 4.231297 6.757666 
1 1 1   23   33    1 o   23.493   2.8922   2.9688   0.4096   11.760   3.6895   1.8708   0.4608   33.344   5.5324   13.641   1.6890 19.70302 5.784458 
1 1 1   23   33    2 o   11.539   2.8600   0.9220   0.5639  -1.2411   2.2764   1.6343   0.7496   10.649   4.8472   12.429   3.0370 -1.780190 5.720064 
1 1 1   23   33    3 o   9.9317   2.7973   0.5356   0.5274   1.0691   1.5299   0.2550   0.8049   11.951   4.5726   7.9122   3.2235 4.038935 5.594633 
1 1 1   23   33    4 o   15.112   3.1970   1.8335   0.9441   4.3745   1.7418  -1.1735   2.0613   20.137   4.4441   10.087   4.5971 10.04977 6.393993 
1 1 1   23   33    5 o   35.720   1.7762   13.228   0.7840   11.925   2.1473   13.978   1.2349   34.165   3.1426   37.275   1.6565 -3.109432 3.552450 
1 1 1   23   33    6 o   10.620   3.0678   0.5363   0.6541   0.1106   2.0183   0.7404   0.9677   11.505   4.9236   9.7348   3.6613 1.770203 6.135668 
1 1 1   23   33    7 o   22.813   2.8907   5.5664   0.8658   5.1149   2.0552   5.8952   1.4961   21.622   4.8695   24.004   3.1163 -2.381643 5.781311 
1 1 1   23   33    8 o   15.031   3.0864   2.2351   0.8090   0.2826   1.7449   3.9229   1.5084   10.997   4.6365   19.064   4.0750 -8.067546 6.172740 
1 1 1   23   33    9 o   31.121   1.9246   9.8630   0.8372   10.125   1.8493   9.6461   1.5299   31.445   2.9406   30.796   2.4839 0.6496849 3.849222 
1 1 1   23   33   10 f   30.634   2.0902   9.4147   0.8673   10.860   2.1719   8.4541   1.4438   32.445   3.3470   28.822   2.5047 3.623018 4.180484 
1 1 1   23   33   11 o   38.535   1.9093   14.851   1.0166   18.030   2.4299   12.564   1.7480   41.944   2.8966   35.126   2.4881 6.817799 3.818534 
1 1 1   23   33   12 o   35.275   2.1526   12.652   1.0122   13.640   2.5743   12.012   1.6681   36.213   3.5545   34.337   2.4290 1.875214 4.305126 
1 1 1   23   33   13 o   37.332   2.0072   14.015   1.0288   16.613   2.5006   12.199   1.7480   40.107   3.1174   34.556   2.5292 5.551342 4.014320 
1 1 1   23   33   14 o   15.654   3.9302   2.4877   1.0968   1.9446   2.5528   2.8969   1.9231   15.065   5.8739   16.242   5.2235 -1.176906 7.860475 
1 1 1   23   33   15 o   23.848   2.9641   6.1644   0.9722   7.2837   2.0275   5.1333   1.8678   26.222   3.8660   21.473   4.4942 4.749126 5.928188 
1 1 1   23   33   16 o   12.505   3.9147  -0.7323   1.4435   1.1213   2.4822  -3.3085   3.4499   13.574   5.6148   11.435   5.4567 2.139348 7.829474 
1 1 1   23   33   17 o   24.143   3.2745   6.5851   1.0474   6.0119   2.4699   7.0072   1.8186   22.560   5.5132   25.727   3.5345 -3.166862 6.548916 
1 1 1   23   33   18 o   15.977   3.8076   2.8004   1.0327   3.7632   2.1903   1.9415   1.9538   17.921   5.5472   14.032   5.2173 3.888427 7.615242 
1 1 1   23   33   19 o   16.686   3.7364   2.9820   1.1501   0.4700   2.5405   5.0596   2.1012   12.629   5.4665   20.742   5.0952 -8.113248 7.472866 
1 1 1   23   33   20 o   9.9340   3.3056  -1.3233   1.0614  -1.3425   1.6773  -1.2902   2.8907   8.4144   3.9446   11.454   5.3055 -3.039340 6.611208 
1 1 1   23   33   21 o   15.268   3.8696   2.2857   1.1908   0.1044   2.4269   4.3868   2.3378   11.797   5.2165   18.739   5.7170 -6.941327 7.739235 
1 1 1   23   33   22 o   23.013   3.9987   6.6980   1.2906   7.0840   2.7218   6.3498   2.4545   23.522   5.8118   22.504   5.4939 1.018127 7.997482 
1 1 1   23   33   23 f   16.924   4.2042   3.4673   1.2742   5.4006   2.8324   1.8862   2.3163   20.012   6.3296   13.836   5.5351 6.175375 8.408371 
1 1 1   23   33   24 o   13.120   3.9020   0.7816   1.3452   2.4607   2.2088  -1.8340   3.4406   14.571   5.5177   11.669   5.5187 2.902044 7.803918 
1 1 1   23   33   25 o   15.753   4.2355   3.0526   1.3718   1.5882   2.8570   4.4052   2.6388   13.667   5.8536   17.839   6.1232 -4.172259 8.470984 
1 1 1   23   34    0 o   41.637   3.4176   18.039   1.9014   17.412   3.1642   18.982   4.7647   41.094   3.8499   42.180   5.6480 -1.086304 6.835281 
1 1 1   23   34    1 o   29.476   4.5537   9.5418   1.7069   9.3450   2.6665   9.8918   4.7432   29.938   4.4533   29.013   7.9443 0.9259605 9.107321 
1 1 1   23   34    2 f   14.602   3.5824   1.6909   0.5265   1.9476   3.3792   1.6435   0.6236   16.700   6.6835   12.503   2.5818 4.196564 7.164835 
1 1 1   23   34    3 o   15.618   2.6154   2.6006   0.5327   2.2303   1.4991   2.8047   0.8264   14.604   4.6031   16.631   2.4844 -2.026612 5.230770 
1 1 1   23   34    4 f   29.164   1.8778   8.5651   0.7041   8.9733   1.9016   8.3251   1.1182   29.602   3.2119   28.727   1.9463 0.8750782 3.755571 
1 1 1   23   34    5 o   14.173   4.2962   0.3560   1.5320   0.2243   2.8692   0.5069   3.2870   13.603   5.8475   14.744   6.2957 -1.141178 8.592341 
1 1 1   23   34    6 o   30.086   1.9941   9.1742   0.7696   9.4894   2.0767   8.9887   1.2227   30.352   3.4210   29.820   2.0500 0.5312920 3.988216 
1 1 1   23   34    7 o   23.854   2.3309   5.6865   0.7343   6.7277   1.9538   5.0596   1.1766   25.427   3.8420   22.281   2.6403 3.145723 4.661814 
1 1 1   23   34    8 o   12.217   3.8612  -0.6889   1.3608  -0.5468   2.5313  -0.8540   2.9430   11.902   5.2870   12.532   5.6289 -0.6296053 7.722458 
1 1 1   23   34    9 o   11.554   3.6396  -0.6349   1.1889   0.1198   2.6542  -1.2472   2.1535   12.925   5.5910   10.183   4.6613 2.741922 7.279200 
1 1 1   23   34   10 o   16.745   3.4419   2.6957   1.0601   4.8138   1.6128  -1.3670   3.0935   21.138   3.9613   12.352   5.6299 8.786342 6.883829 
1 1 1   23   34   11 f   39.707   1.8369   16.238   1.0141   14.727   2.1811   17.550   1.8954   37.870   2.8798   41.544   2.2812 -3.673985 3.673831 
1 1 1   23   34   12 f   44.310   2.0039   20.010   1.1977   21.129   2.9522   19.246   2.0152   45.147   3.2695   43.472   2.3178 1.675175 4.007752 
1 1 1   23   34   13 o   18.208   3.6338   3.5726   0.9422   5.2163   2.3992   2.5098   1.5514   21.267   5.5734   15.149   4.6643 6.117990 7.267645 
1 1 1   23   34   14 o   42.982   1.8874   18.689   1.1051   21.086   2.7126   17.040   1.8647   45.108   3.0067   40.855   2.2821 4.253292 3.774704 
1 1 1   23   34   15 o   13.649   3.5833   1.6599   0.9596   0.7035   1.9876   2.5528   1.8555   12.007   4.9988   15.292   5.1354 -3.285469 7.166599 
1 1 1   23   34   16 f   22.649   3.4666   5.8460   1.0568   6.0948   2.4607   5.6586   1.8524   22.745   5.4685   22.554   4.2621 0.1908302 6.933254 
1 1 1   23   34   17 o   20.452   3.9686   4.9895   1.1795   4.5005   2.7464   5.3576   2.0675   19.310   6.2455   21.595   4.8984 -2.285707 7.937284 
1 1 1   23   34   18 o   13.901   3.7643   1.8016   1.0490   1.2902   2.2487   2.2487   1.9661   13.239   5.3899   14.563   5.2564 -1.324156 7.528691 
1 1 1   23   34   19 o   19.073   4.0057   4.3726   1.1445   5.7600   2.6542   3.3208   2.0122   21.435   5.9721   16.712   5.3399 4.722935 8.011327 
1 1 1   23   34   20 o   12.781   3.7329   1.1920   1.0318   1.5145   2.6972   0.9923   1.6712   13.992   5.8242   11.569   4.6709 2.422964 7.465866 
1 1 1   23   34   21 o   26.053   3.5029   8.2019   1.2372   6.5771   2.6204   9.6553   2.3439   22.670   5.7647   29.437   3.9813 -6.766584 7.005857 
1 1 1   23   34   22 f   16.308   3.9562   3.0614   1.2215   1.0752   2.7187   4.6817   2.2180   13.298   5.7033   19.319   5.4844 -6.021418 7.912410 
1 1 1   23   34   23 o   14.382   4.1248   2.0883   1.3097   3.0689   2.8201   1.2380   2.4453   15.833   6.1736   12.931   5.4721 2.902233 8.249667 
1 1 1   23   34   24 o   13.928   3.8027   1.7261   1.1971   3.5881   2.2149  -0.4639   2.6051   16.627   5.6107   11.228   5.1344 5.398588 7.605413 
1 1 1   23   35    0 o   18.341   4.8424   2.5008   1.8719   5.1825   3.3976  -0.7895   4.1687   21.549   6.9444   15.134   6.7508 6.414827 9.684885 
1 1 1   23   35    1 o   19.575   5.2399   3.1576   2.1307   5.4897   3.8461   0.2611   4.7770   22.152   7.3936   16.997   7.4272 5.154993 10.47987 
1 1 1   23   35    2 o   16.230   4.6729   1.6069   1.6846   2.3747   3.5635   0.9185   3.1949   17.419   6.8991   15.040   6.3043 2.379000 9.345714 
1 1 1   23   35    3 o   31.648   1.3034   10.156   0.5496   9.8273   1.3548   10.380   0.9247   31.162   2.1737   32.134   1.4388 -0.9720421 2.606751 
1 1 1   23   35    4 o   27.435   1.7443   7.6405   0.6212   7.6861   1.6282   7.6124   1.0045   27.402   2.9709   27.468   1.8286 -0.6579018E-01 3.488502 
1 1 1   23   35    5 o   12.332   2.9764   1.1558   0.6251   2.9153   1.6804   0.1137   0.9953   16.369   4.8152   8.2950   3.4998 8.074435 5.952700 
1 1 1   23   35    6 o   18.965   2.7161   4.0195   0.6675   2.8570   1.6558   4.8046   1.1182   16.212   4.7834   21.718   2.5744 -5.506119 5.432138 
1 1 1   23   35    7 o   19.151   3.1503   3.7865   0.7973   5.6340   2.1197   2.6726   1.2780   22.611   4.8289   15.691   4.0471 6.920383 6.300584 
1 1 1   23   35    8 o   37.206   1.8123   13.381   0.8852   17.762   2.4515   10.906   1.3855   41.607   2.9460   32.805   2.1117 8.802219 3.624618 
1 1 1   23   35    9 f   15.398   3.4035   2.5199   0.8032   2.2917   2.0797   2.6634   1.3087   15.177   5.4133   15.620   4.1268 -0.4430408 6.806943 
1 1 1   23   35   10 o   36.260   2.0670   13.116   0.9899   15.550   2.6358   11.652   1.5852   38.694   3.4060   33.827   2.3430 4.866302 4.134033 
1 1 1   23   35   11 o   9.3008   3.1641  -2.7673   1.1234  -1.5176   1.7326  -5.0719   3.1949   8.5874   4.0228   10.014   4.8851 -1.426727 6.328259 
1 1 1   23   35   12 o   12.758   3.2443   1.2332   0.8405  -0.3502   1.8217   2.5897   1.5606   10.172   4.5059   15.344   4.6689 -5.172543 6.488546 
1 1 1   23   35   13 o   18.081   3.8075   3.6679   1.0076   4.4145   2.5098   3.1672   1.6835   19.400   5.9245   16.762   4.7842 2.637365 7.615062 
1 1 1   23   35   14 o   13.585   3.6479   1.4222   1.0354  -0.1106   2.4545   2.5405   1.7910   11.951   5.2702   15.220   5.0453 -3.269580 7.295860 
1 1 1   23   35   15 o   27.903   2.7586   8.6637   1.0049   6.3130   2.1197   10.783   1.9108   23.635   4.6498   32.172   2.9697 -8.536234 5.517190 
1 1 1   23   35   16 o   28.370   2.6415   8.6082   1.0521   8.0271   2.1903   9.1453   2.0244   27.312   4.0098   29.429   3.4396 -2.116537 5.282950 
1 1 1   23   35   17 o   15.032   3.4317   2.3334   0.9313   0.2888   2.5190   3.5328   1.4776   12.392   5.4044   17.671   4.2307 -5.278552 6.863449 
1 1 1   23   35   18 o   16.573   4.0396   2.6246   1.3824   4.8415   2.1658  -1.2872   3.8216   20.035   5.3160   13.112   6.0838 6.922379 8.079159 
1 1 1   23   35   19 o   16.291   3.9981   2.9586   1.2049   1.2564   2.3931   4.6848   2.4269   13.229   5.4950   19.353   5.8091 -6.123900 7.996282 
1 1 1   23   35   20 o   18.281   3.7537   4.1310   1.0005   3.7355   2.8078   4.3499   1.5544   17.137   6.2722   19.425   4.1255 -2.287970 7.507335 
1 1 1   23   35   21 o   14.049   3.8354   1.7445   1.1573   0.1106   2.2948   3.4068   2.3347   11.470   5.0722   16.628   5.7545 -5.157723 7.670796 
1 1 1   23   35   22 o   9.7582   3.0956  -1.5818   1.0355  -5.6310   2.7064   0.9277   1.6773   8.2452   4.1071   11.271   4.6329 -3.026010 6.191288 
1 1 1   23   35   23 o   11.895   3.9460  -0.8705   1.5258  -0.4977   2.3501  -1.5606   4.3499   10.739   4.8981   13.051   6.1880 -2.312256 7.891901 
1 1 1   23   36    0 o   67.031   2.6676   47.418   2.4209   51.972   4.3100   41.583   5.5235   71.209   3.0263   62.854   4.3939 8.355598 5.335248 
1 1 1   23   36    1 o   18.931   4.9907   2.4988   2.0762   6.1440   3.7325  -2.0705   4.6787   22.957   7.2665   14.905   6.8429 8.052065 9.981357 
1 1 1   23   36    2 o   15.985   4.9141   0.3226   2.0364  -0.8755   3.6280   1.8555   4.6418   13.921   6.2514   18.050   7.5839 -4.129150 9.828287 
1 1 1   23   36    3 o   43.286   3.6599   19.859   2.2110   16.236   3.9383   24.496   5.0411   38.917   5.0599   47.655   5.2893 -8.737812 7.319751 
1 1 1   23   36    4 o   59.005   1.2089   34.643   0.9813   38.560   2.3409   31.817   1.6896   61.784   1.8944   56.227   1.5025 5.556561 2.417897 
1 1 1   23   36    5 f   21.645   2.5725   5.1322   0.6722   4.2609   1.7848   5.6586   1.0783   19.681   4.6105   23.610   2.2835 -3.929558 5.144987 
1 1 1   23   36    6 o   44.568   1.4600   19.852   0.9066   23.018   2.0859   17.418   1.6036   47.634   2.1895   41.502   1.9319 6.132061 2.919984 
1 1 1   23   36    7 o   33.125   1.7609   11.010   0.7808   12.147   1.9845   10.273   1.2872   34.403   2.8842   31.846   2.0209 2.556484 3.521769 
1 1 1   23   36    8 o   23.694   2.7212   5.9798   0.8346   5.9013   2.0582   6.0334   1.4039   23.159   4.6073   24.230   2.8970 -1.071569 5.442440 
1 1 1   23   36    9 o   12.509   3.3968   1.2408   0.7762   1.7818   2.1443   0.9339   1.2165   14.242   5.4239   10.776   4.0908 3.465714 6.793600 
1 1 1   23   36   10 o   32.937   2.3432   11.188   1.0779   12.349   2.4330   10.264   1.9354   34.371   3.5394   31.503   3.0717 2.867674 4.686430 
1 1 1   23   36   11 o   21.328   3.3188   5.0919   0.9563   5.0780   2.2088   5.1026   1.6865   21.041   5.2580   21.615   4.0509 -0.5742645 6.637520 
1 1 1   23   36   12 o   23.968   2.7111   6.1461   0.8804   6.4143   1.9999   5.9351   1.5729   24.114   4.3015   23.822   3.3012 0.2913151 5.422230 
1 1 1   23   36   13 o   14.904   3.7515   2.2841   1.0153   1.5913   2.1135   2.9245   1.9538   13.663   5.3411   16.146   5.2696 -2.482333 7.503067 
1 1 1   23   36   14 o   12.769   3.4783   1.0293   0.9802  -0.8602   2.4023   2.3316   1.6558   10.959   4.9860   14.579   4.8512 -3.619615 6.956556 
1 1 1   23   36   15 o   14.940   3.9950   2.1281   1.1194   3.2041   2.7279   1.3793   1.8985   16.989   6.1858   12.890   5.0573 4.098393 7.990023 
1 1 1   23   36   16 o   17.649   3.9544   3.6632   1.1054   4.4360   2.3962   3.0013   2.0521   19.138   5.7778   16.161   5.4006 2.977411 7.908782 
1 1 1   23   36   17 o   12.679   3.8079   0.8073   1.1746   0.3748   2.7924   1.1213   2.0275   12.863   5.6491   12.495   5.1076 0.3678217 7.615775 
1 1 1   23   36   18 o   22.984   3.6384   6.2735   1.1430   6.9151   2.5375   5.7477   2.0797   23.862   5.4365   22.106   4.8369 1.756203 7.276755 
1 1 1   23   36   19 o   14.358   4.0105   2.1200   1.1941   2.1780   2.6849   2.0736   2.1504   14.688   5.9245   14.027   5.4070 0.6610146 8.020974 
1 1 1   23   36   20 o   13.087   3.3923   1.1618   0.9947  -1.8033   2.6450   2.9491   1.5944   10.394   4.8903   15.780   4.7028 -5.386253 6.784588 
1 1 1   23   36   21 o   16.591   4.0393   3.4970   1.1461   3.0904   2.1596   3.9567   2.4422   15.776   5.5273   17.406   5.8916 -1.629988 8.078511 
1 1 1   23   36   22 f   15.258   4.1797   2.3600   1.4243   4.4206   2.6696   0.0031   3.0536   18.070   6.1597   12.445   5.6512 5.625349 8.359322 
1 1 1   23   36   23 o   11.903   3.9549  -0.9784   1.6414  -0.3471   2.6972  -1.9599   4.1933   11.388   5.2144   12.419   5.9476 -1.031681 7.909759 
1 1 1   23   37    0 o   48.322   3.8343   26.112   2.4657   32.972   4.6664   18.426   5.2285   56.052   4.1625   40.591   6.4405 15.46165 7.668575 
1 1 1   23   37    1 o   51.277   3.4118   27.996   2.4655   26.683   4.6510   29.476   5.2470   50.123   4.6396   52.431   5.0037 -2.308044 6.823681 
1 1 1   23   37    2 o   21.800   4.8684   5.4091   1.6762   6.1071   2.6634   4.2240   4.5220   23.176   5.7632   20.424   7.8479 2.751286 9.736740 
1 1 1   23   37    3 o   44.815   3.7474   21.961   2.1414   22.641   3.4683   20.865   5.5972   46.618   3.7199   43.012   6.5066 3.606480 7.494866 
1 1 1   23   37    4 o   49.795   3.3751   26.587   2.3662   27.338   4.5496   25.774   4.9306   50.721   4.4850   48.868   5.0447 1.852432 6.750127 
1 1 1   23   37    5 o   29.415   1.6054   8.7495   0.6355   9.0562   1.5667   8.5402   1.0691   29.764   2.6319   29.066   1.8390 0.6980782 3.210742 
1 1 1   23   37    6 o   38.465   1.5744   14.795   0.8149   16.423   2.0521   13.723   1.3517   40.092   2.5592   36.839   1.8346 3.252888 3.148881 
1 1 1   23   37    7 o   26.492   2.1983   6.9803   0.7789   8.7951   2.0490   5.8675   1.2564   29.042   3.5276   23.941   2.6240 5.100885 4.396544 
1 1 1   23   37    8 o   23.336   2.8117   5.6609   0.8495   6.7707   2.2272   4.9766   1.3732   24.746   4.6708   21.926   3.1313 2.819239 5.623325 
1 1 1   23   37    9 o   13.844   3.3203   1.9674   0.7669   1.7142   1.8647   2.1443   1.3025   13.634   5.0914   14.055   4.2632 -0.4205494 6.640599 
1 1 1   23   37   10 o   21.237   3.2342   5.2864   0.8980   3.5604   2.3347   6.3652   1.4592   17.679   5.7605   24.796   2.9425 -7.116924 6.468481 
1 1 1   23   37   11 o   25.257   2.9056   7.1350   0.9303   5.8767   2.2333   8.0333   1.5944   22.658   5.0578   27.857   2.8617 -5.198263 5.811268 
1 1 1   23   37   12 o   13.754   4.1929   0.6158   1.4716   1.0998   2.5528  -0.0430   3.4744   13.610   5.6657   13.898   6.1824 -0.2884254 8.385855 
1 1 1   23   37   13 o   17.808   3.4284   3.5220   0.9322   5.6586   2.0890   1.8002   1.6835   22.218   4.8357   13.398   4.8612 8.820439 6.856791 
1 1 1   23   37   14 o   21.985   3.6619   5.4944   1.0921   6.8690   2.6358   4.5220   1.8647   24.101   5.5747   19.869   4.7499 4.231913 7.323870 
1 1 1   23   37   15 o   22.232   3.8002   6.0329   1.2113   4.2179   2.9952   7.2653   2.0337   18.557   6.5086   25.908   3.9248 -7.350424 7.600414 
1 1 1   23   37   16 o   16.414   3.8353   3.1128   1.0420   4.2301   2.2917   2.1811   1.9108   18.575   5.6590   14.252   5.1783 4.323475 7.670610 
1 1 1   23   37   17 o   12.413   3.7061   0.9473   0.9772   1.3732   2.9583   0.7373   1.4592   14.165   6.0077   10.661   4.3414 3.503230 7.412204 
1 1 1   23   37   18 o   12.895   3.6768   1.2456   1.0831   0.0369   2.2456   2.3716   2.0920   11.254   4.9919   14.535   5.3998 -3.281122 7.353672 
1 1 1   23   37   19 o   10.090   3.4927  -2.7143   1.2810  -3.1611   1.9200  -1.8186   3.8492   7.6353   3.7379   12.544   5.9012 -4.908360 6.985410 
1 1 1   23   37   20 o   13.286   3.7415   1.0780   1.2150  -1.5544   2.8140   3.0781   2.1381   10.801   5.0716   15.771   5.5022 -4.970666 7.482950 
1 1 1   23   37   21 o   15.960   4.1179   3.1858   1.2218   3.8369   2.4607   2.5436   2.4269   17.105   5.9088   14.814   5.7371 2.291430 8.235842 
1 1 1   23   37   22 o   13.044   4.1633   0.2453   1.6811   1.6005   2.9645  -1.5299   3.8830   13.768   5.9316   12.320   5.8436 1.448376 8.326590 
1 1 1   23   38    0 o   45.902   3.6332   22.863   2.2863   23.147   4.0427   22.493   5.2623   46.748   4.3240   45.056   5.8398 1.691521 7.266346 
1 1 1   23   38    1 o   19.941   5.1551   4.1255   1.9699   5.5849   3.4867   2.2303   4.5281   21.807   7.0355   18.076   7.5366 3.731094 10.31015 
1 1 1   23   38    2 o   53.254   3.5003   30.821   2.5776   32.735   4.7339   28.533   5.6586   55.595   4.2575   50.914   5.5571 4.681297 7.000540 
1 1 1   23   38    3 o   42.858   3.9818   20.299   2.3636   20.321   4.2609   20.272   5.3084   43.373   4.9119   42.343   6.2683 1.029484 7.963543 
1 1 1   23   38    4 o   25.036   5.3971   7.5713   2.1316   4.8814   3.8984   10.816   4.7032   20.688   7.4082   29.385   7.8508 -8.697079 10.79424 
1 1 1   23   38    5 o   18.191   3.8343   3.0499   1.2578   7.1178   2.8017  -0.2642   2.2825   24.866   5.7448   11.516   5.0798 13.34969 7.668618 
1 1 1   23   38    6 o   26.082   1.8700   6.9988   0.6593   6.8291   1.5759   7.1209   1.1336   25.698   3.0662   26.466   2.1416 -0.7677269 3.740072 
1 1 1   23   38    7 o   41.334   1.6448   16.911   0.9309   21.516   2.3071   13.796   1.5606   45.837   2.5166   36.830   2.1186 9.006447 3.289651 
1 1 1   23   38    8 o   15.247   3.4322   2.4522   0.7737   3.0751   2.1350   2.0982   1.2134   16.623   5.5086   13.870   4.0956 2.753403 6.864349 
1 1 1   23   38    9 o   11.702   3.8113  -1.4148   1.3945  -2.4084   2.4023  -0.0399   3.3239   9.6722   4.5918   13.732   6.0844 -4.060136 7.622638 
1 1 1   23   38   10 o   27.453   2.3624   7.9314   0.8539   7.7814   2.1504   8.0302   1.4162   26.963   3.9877   27.944   2.5340 -0.9806004 4.724719 
1 1 1   23   38   11 o   12.776   3.4130   1.4443   0.8384   0.9523   2.0951   1.7725   1.3978   12.539   5.1700   13.013   4.4572 -0.4736652 6.826046 
1 1 1   23   38   12 o   11.538   3.8429  -2.2325   1.5768  -1.7572   2.7156  -2.8907   3.7601   10.878   5.0785   12.197   5.7688 -1.318570 7.685748 
1 1 1   23   38   13 o   17.072   3.9707   3.3459   1.1116   4.1165   2.3839   2.6726   2.0828   18.579   5.7944   15.566   5.4305 3.013145 7.941435 
1 1 1   23   38   14 o   21.981   3.1325   5.4572   0.9466   5.1395   2.0521   5.7293   1.7572   20.931   4.9696   23.030   3.8150 -2.098621 6.265094 
1 1 1   23   38   15 o   29.734   2.8451   9.5726   1.1684   10.730   2.7464   8.7153   2.0337   31.004   4.4290   28.464   3.5723 2.539639 5.690129 
1 1 1   23   38   16 o   14.096   3.8582   1.4229   1.2428  -1.0107   2.7371   3.4468   2.2764   11.327   5.2142   16.865   5.6880 -5.538507 7.716321 
1 1 1   23   38   17 o   17.684   3.5843   3.7277   1.0794   1.2810   2.1995   6.0856   2.1197   12.806   5.2905   22.562   4.8373 -9.755619 7.168600 
1 1 1   23   38   18 o   19.034   4.0771   4.6159   1.2784   2.8570   2.7863   6.1071   2.3624   15.814   6.1426   22.255   5.3628 -6.441487 8.154191 
1 1 1   23   38   19 o   14.603   3.7533   2.2125   1.1085   0.3656   2.3163   3.9076   2.1258   11.682   5.1375   17.524   5.4731 -5.842424 7.506632 
1 1 1   23   38   20 o   14.565   4.5477   1.5144   1.7958   1.2411   3.1273   1.8831   4.2179   13.764   6.0120   15.366   6.8252 -1.601482 9.095490 
1 1 1   23   38   21 f   16.014   3.5658   2.7953   1.0168   0.3594   1.7818   6.0334   2.3685   10.492   4.5602   21.536   5.4831 -11.04418 7.131647 
1 1 1   23   39    0 f   30.666   5.0369   11.607   2.2353   14.736   4.1042   7.8643   4.9091   36.443   5.6310   24.889   8.3530 11.55372 10.07373 
1 1 1   23   39    1 o   19.698   5.4043   3.7250   2.1030   1.7449   3.5789   6.5464   5.0995   16.258   6.7345   23.137   8.4542 -6.878847 10.80867 
1 1 1   23   39    2 o   23.646   5.1994   6.7889   1.8914   7.0349   3.0843   6.3990   4.8906   24.414   6.2816   22.878   8.2871 1.535570 10.39879 
1 1 1   23   39    3 o   30.061   4.6741   11.043   1.9239   13.142   3.3270   8.1654   4.5619   34.833   4.7756   25.289   8.0364 9.544100 9.348228 
1 1 1   23   39    4 o   16.021   4.8531   1.0091   1.9888   2.1381   3.5389  -0.4393   4.5404   16.568   6.7562   15.474   6.9689 1.093675 9.706292 
1 1 1   23   39    5 o   16.142   4.6768   1.2321   1.7747   4.4974   3.9782  -1.3978   3.2041   19.906   7.4360   12.377   5.6742 7.528254 9.353646 
1 1 1   23   39    6 o   14.380   4.0094   1.3684   0.6403   4.3622   3.8492   0.7711   0.7680   19.566   7.3134   9.1933   3.2885 10.37287 8.018754 
1 1 1   23   39    7 o   11.985   3.0208   1.2110   0.6781  -0.0399   1.9231   1.8924   1.0476   10.794   4.7145   13.176   3.7783 -2.381995 6.041682 
1 1 1   23   39    8 o   30.811   2.0337   9.6733   0.8581   11.041   2.0828   8.7153   1.4592   32.501   3.2042   29.122   2.5053 3.379080 4.067417 
1 1 1   23   39    9 o   27.215   2.5175   7.7206   0.9283   8.6415   2.2979   7.0963   1.5575   28.328   4.0558   26.102   2.9835 2.226517 5.034932 
1 1 1   23   39   10 o   11.948   3.5306   0.7364   0.9428   1.0998   2.3962   0.5007   1.5544   13.289   5.5080   10.606   4.4186 2.683159 7.061265 
1 1 1   23   39   11 o   35.253   2.1495   12.848   1.0579   14.408   2.3992   11.618   1.8924   37.049   3.2380   33.458   2.8280 3.590828 4.299040 
1 1 1   23   39   12 o   24.935   2.5633   6.5787   0.8953   7.5080   2.0029   5.8276   1.6189   26.440   3.7877   23.430   3.4548 3.010067 5.126598 
1 1 1   23   39   13 o   12.889   3.7255   1.2292   1.0137   1.1827   2.7464   1.2564   1.6067   13.759   5.8097   12.020   4.6653 1.739427 7.451064 
1 1 1   23   39   14 o   19.895   3.5261   4.5053   0.9789   6.9151   2.4207   2.8692   1.6435   24.100   5.1714   15.689   4.7948 8.410960 7.052190 
1 1 1   23   39   15 o   18.000   3.8324   3.8267   1.0578   5.6863   2.4883   2.4515   1.8401   21.323   5.7166   14.678   5.1059 6.645063 7.664855 
1 1 1   23   39   16 o   11.735   3.6596   0.2735   1.1720   0.5468   2.5805   0.0461   2.1473   12.430   5.4448   11.041   4.8914 1.388309 7.319263 
1 1 1   23   39   17 o   11.719   3.9543  -0.7488   1.2351  -0.8202   1.6650  -0.5437   4.7831   8.8720   4.0769   14.566   6.7768 -5.693880 7.908556 
1 1 1   23   39   18 o   14.020   3.6842   1.3253   1.2107  -2.1381   2.7556   4.0397   2.1596   10.264   4.8929   17.776   5.5094 -7.511730 7.368451 
1 1 1   23   39   19 o   12.577   4.0950  -1.2403   1.7922   1.2442   3.0966  -4.6541   4.2547   13.732   5.9903   11.422   5.5852 2.310275 8.190091 
1 1 1   23   39   20 o   29.987   3.4266   10.874   1.4121   9.5570   2.7863   12.227   2.8631   27.628   5.2326   32.346   4.4257 -4.718182 6.853245 
1 1 1   23   40    0 o   30.774   4.3533   10.117   1.7544   6.2177   2.7187   17.209   4.9459   23.018   5.8829   38.530   6.4183 -15.51143 8.706537 
1 1 1   23   40    1 o   25.825   5.0346   8.4768   2.0546   11.118   3.5727   4.9029   4.8353   30.880   5.9990   20.770   8.0869 10.10910 10.06910 
1 1 1   23   40    2 o   19.892   5.1613   3.8822   2.1254   7.6001   4.1902   0.0553   4.3131   24.347   7.6984   15.437   6.8769 8.910174 10.32269 
1 1 1   23   40    3 o   12.753   4.1970  -2.1408   1.8559  -2.7371   3.8584  -1.5882   3.5758   12.609   5.9252   12.896   5.9457 -0.2867832 8.394008 
1 1 1   23   40    4 o   17.128   5.1892   1.8031   2.2021   2.2702   3.7110   1.1213   5.4159   16.739   6.8875   17.518   7.7636 -0.7799110 10.37840 
1 1 1   23   40    5 o   15.103   4.3916   1.2946   1.5770   2.7525   2.7034  -0.7465   3.7847   16.339   6.1246   13.868   6.2957 2.471199 8.783295 
1 1 1   23   40    6 f   15.713   4.9119   0.1044   2.1552  -2.3654   3.8984   3.1580   4.8200   12.842   6.0191   18.584   7.7639 -5.742385 9.823804 
1 1 1   23   40    7 o   15.940   2.8300   2.6395   0.5747   3.6895   1.6957   2.1012   0.8694   17.972   4.6744   13.908   3.1913 4.063331 5.659907 
1 1 1   23   40    8 o   36.001   1.8471   13.664   0.8596   12.147   2.1658   14.663   1.4254   34.032   3.1820   37.971   1.8770 -3.939014 3.694297 
1 1 1   23   40    9 o   15.625   2.9021   2.6962   0.7449   0.6113   1.9446   3.9905   1.2073   11.710   4.9139   19.540   3.0892 -7.830153 5.804284 
1 1 1   23   40   10 o   15.888   3.7019   2.8095   0.9281   3.2133   2.3378   2.5436   1.5391   16.745   5.7618   15.031   4.6494 1.713292 7.403746 
1 1 1   23   40   11 o   16.919   3.6327   3.3015   1.0362   1.5084   2.5068   4.5650   1.7664   13.896   5.6796   19.941   4.5309 -6.045255 7.265468 
1 1 1   23   40   12 o   13.265   2.8045   0.9025   0.8246  -2.5866   1.7080   4.1595   1.5944   7.4513   3.6208   19.079   4.2837 -11.62735 5.608972 
1 1 1   23   40   13 o   18.491   3.5851   4.1466   0.9894   3.1396   2.3286   4.8906   1.7203   16.301   5.7367   20.682   4.3015 -4.381763 7.170248 
1 1 1   23   40   14 o   24.652   3.4463   6.9566   1.1699   11.099   2.7771   3.9414   2.0214   31.354   4.4286   17.951   5.2815 13.40342 6.892513 
1 1 1   23   40   15 o   37.709   2.4506   15.488   1.3008   16.785   2.5713   14.159   2.6327   39.488   3.2557   35.929   3.6637 3.559109 4.901272 
1 1 1   23   40   16 o   15.898   4.2518   2.9579   1.3101   2.8140   2.8017   3.0843   2.4607   15.751   6.1510   16.045   5.8717 -0.2939453 8.503612 
1 1 1   23   40   17 o   25.774   3.8213   8.2841   1.3391   8.6907   2.9123   7.9380   2.4791   26.021   5.7495   25.527   5.0352 0.4945507 7.642632 
1 1 1   23   40   18 o   16.093   4.1187   3.1591   1.2563   1.7572   2.4822   4.5957   2.5436   13.672   5.6306   18.513   6.0127 -4.841052 8.237433 
1 1 1   23   40   19 o   21.684   4.0602   6.2867   1.2823   5.2316   2.5989   7.3144   2.5313   19.487   6.0446   23.880   5.4225 -4.393373 8.120443 
1 1 1   23   41    0 o   17.535   5.2678   2.1012   2.2402   0.6298   3.9936   3.9813   5.1026   15.384   6.7560   19.686   8.0843 -4.302576 10.53559 
1 1 1   23   41    1 o   29.382   4.6724   10.519   1.8798   10.884   4.1349   10.214   3.4468   29.445   7.0947   29.319   6.0819 0.1267509 9.344779 
1 1 1   23   41    2 o   27.927   5.8337   10.583   2.4561   10.614   4.4943   10.546   5.4159   28.482   7.7039   27.373   8.7622 1.109371 11.66733 
1 1 1   23   41    3 o   39.773   3.4983   17.601   1.9591   18.447   3.8093   16.706   4.0335   40.993   4.6463   38.553   5.2312 2.440067 6.996620 
1 1 1   23   41    4 o   22.728   5.5798   6.7651   2.1817   7.1086   3.5666   6.2239   5.6187   23.583   7.0348   21.873   8.6631 1.710051 11.15967 
1 1 1   23   41    5 o   20.841   5.2218   4.9167   2.2369   8.2760   3.8891   0.3686   5.2654   25.166   7.3009   16.516   7.4677 8.649817 10.44366 
1 1 1   23   41    6 o   24.134   4.6794   7.4564   1.7488   9.4955   3.0874   4.7923   4.0335   28.413   5.6333   19.855   7.4735 8.557775 9.358830 
1 1 1   23   41    7 o   21.611   5.4563   5.7975   1.9522   5.4897   2.8938   6.4358   5.9996   21.128   6.3437   22.095   8.8793 -0.9666824 10.91254 
1 1 1   23   41    8 o   30.503   1.9216   9.3271   0.7828   11.425   2.0521   8.0333   1.2657   33.016   3.1077   27.989   2.2610 5.027145 3.843152 
1 1 1   23   41    9 o   17.520   3.3646   3.5703   0.8329   3.0659   2.2456   3.8676   1.3240   16.309   5.6437   18.732   3.6648 -2.423542 6.729189 
1 1 1   23   41   10 o   27.354   2.4684   7.7879   0.9281   10.927   2.2272   5.5450   1.5913   31.952   3.4853   22.756   3.4964 9.195513 4.936793 
1 1 1   23   41   11 f   12.707   3.5599   1.1905   0.8968  -0.1720   3.0413   1.7603   1.2718   12.694   5.7110   12.720   4.2516 -0.2611446E-01 7.119801 
1 1 1   23   41   12 o   15.188   3.7206   2.6045   0.9543   2.3593   2.5037   2.7556   1.5421   14.991   5.8228   15.384   4.6333 -0.3933811 7.441227 
1 1 1   23   41   13 o   11.325   3.8098  -1.5945   1.4244  -2.1320   2.2180  -0.6298   3.9813   9.1419   4.3655   13.507   6.2450 -4.365293 7.619599 
1 1 1   23   41   14 o   19.020   4.1531   4.5420   1.2062   6.1194   2.8600   3.3915   2.0859   21.456   6.2726   16.584   5.4449 4.871447 8.306130 
1 1 1   23   41   15 o   38.673   2.3876   15.779   1.2126   18.066   3.2133   14.392   1.9476   40.302   3.9865   37.044   2.6289 3.258656 4.775257 
1 1 1   23   41   16 o   10.220   3.5579  -2.5348   1.3173  -2.6573   1.9200  -2.2671   4.1963   7.9052   3.8406   12.535   5.9904 -4.630091 7.115808 
1 1 1   23   41   17 o   14.657   4.3430   1.9868   1.5539   3.0597   2.9645   0.8049   3.2655   15.841   6.2868   13.473   5.9935 2.367788 8.685933 
1 1 1   23   41   18 o   19.465   3.8423   5.0043   1.1554   3.4130   2.3869   6.4973   2.2395   16.138   5.7950   22.792   5.0469 -6.654263 7.684621 
1 1 1   23   42    0 o   20.348   5.6272   5.0650   2.3390   4.7708   4.4083   5.3975   4.9828   19.907   7.7276   20.789   8.1819 -0.8813133 11.25433 
1 1 1   23   42    1 o   21.482   5.0367   5.8350   1.7729   4.7524   3.2410   7.1424   3.9137   19.671   6.7826   23.293   7.4478 -3.622572 10.07340 
1 1 1   23   42    2 o   30.147   5.3389   12.127   2.3260   14.604   4.4206   9.3757   4.9091   34.430   6.6572   25.864   8.3485 8.566950 10.67779 
1 1 1   23   42    3 o   15.888   4.7593  -0.0562   2.0657  -4.6817   3.9414   5.0381   4.3407   11.522   5.5738   20.254   7.7160 -8.731699 9.518650 
1 1 1   23   42    4 o   17.563   5.4048   1.9354   2.4329   0.4577   4.2086   3.9598   5.7661   15.365   6.8221   19.762   8.3849 -4.396837 10.80959 
1 1 1   23   42    5 o   13.976   4.5564  -1.2603   1.9828   0.3994   3.0013  -4.4913   5.8429   13.465   5.8855   14.486   6.9574 -1.020549 9.112872 
1 1 1   23   42    6 o   17.078   5.1591   1.2151   2.4235   4.4360   4.0858  -3.4806   5.9566   19.193   7.4417   14.964   7.1475 4.229228 10.31827 
1 1 1   23   42    7 o   14.642   4.2908  -1.4901   1.8001  -7.7476   3.4744   5.2378   3.7355   9.2149   4.5990   20.069   7.2453 -10.85370 8.581664 
1 1 1   23   42    8 o   13.383   4.5396  -2.3214   2.0398  -3.5942   3.1365   0.0461   5.8337   10.376   5.0112   16.390   7.5709 -6.013697 9.079106 
1 1 1   23   42    9 o   19.966   3.2414   4.5093   0.8537   5.3330   2.1934   3.9844   1.3978   21.061   5.2256   18.872   3.8367 2.188774 6.482845 
1 1 1   23   42   10 o   15.159   3.4028   2.3406   0.9787  -0.5284   2.7464   3.9291   1.5206   11.790   5.3552   18.529   4.1997 -6.738922 6.805558 
1 1 1   23   42   11 o   13.270   4.3181  -0.3436   1.7513  -0.3471   2.8570  -0.3379   4.5251   12.075   5.4781   14.465   6.6765 -2.389909 8.636271 
1 1 1   23   42   12 o   20.428   3.5192   5.1734   1.0777   3.2532   2.3808   6.7615   1.9692   16.236   5.7918   24.620   3.9991 -8.383837 7.038331 
1 1 1   23   42   13 o   15.561   3.8770   2.7549   1.0195   2.3716   3.0321   2.9491   1.5360   15.312   6.2505   15.809   4.5888 -0.4972391 7.754040 
1 1 1   23   42   14 o   12.432   3.7109   1.0093   1.1129   1.5084   2.3900   0.5745   2.0828   13.324   5.5102   11.540   4.9719 1.783322 7.421716 
1 1 1   23   42   15 o   27.342   3.7638   9.3492   1.4075   7.5203   2.9184   11.053   2.7187   23.713   6.1157   30.972   4.3890 -7.259117 7.527587 
1 1 1   23   42   16 o   17.735   4.3253   4.2120   1.3011   4.5711   2.9891   3.9352   2.3040   18.127   6.4873   17.344   5.7225 0.7828941 8.650536 
1 1 1   23   42   17 o   31.738   2.8405   11.359   1.2450   15.504   2.8232   8.0886   2.2272   37.051   3.8098   26.425   4.2142 10.62589 5.681013 
1 1 1   23   43    0 o   17.192   5.0957   2.4986   1.9742   2.5713   3.1304   2.3747   5.3453   16.296   6.4625   18.087   7.8804 -1.791168 10.19140 
1 1 1   23   43    1 o   33.548   4.7900   14.005   2.2054   13.259   4.8046   14.638   4.0765   31.623   7.6655   35.474   5.7458 -3.851084 9.579926 
1 1 1   23   43    2 f   37.380   5.3667   19.313   2.6942   24.318   4.7155   12.641   6.2853   46.351   5.0868   28.409   9.4516 17.94179 10.73347 
1 1 1   23   43    3 o   16.452   4.8832   1.6585   2.0429   3.7355   3.3853  -1.5022   5.1517   17.935   6.8195   14.970   6.9912 2.964450 9.766376 
1 1 1   23   43    4 o   16.264   4.8927   0.9451   2.1104   5.3146   4.5066  -2.9030   3.9690   20.149   7.8150   12.380   5.8891 7.768869 9.785483 
1 1 1   23   43    5 o   19.780   5.5894   5.0378   2.3568   5.1825   4.1779   4.8507   5.4067   19.848   7.5675   19.711   8.2280 0.1373787 11.17882 
1 1 1   23   43    6 o   18.607   4.7003   2.6687   2.0700   6.8659   3.0474  -6.2208   6.4543   23.097   6.3869   14.118   6.8978 8.979453 9.400628 
1 1 1   23   43    7 o   16.259   4.7349   1.5107   1.9022  -2.1504   3.5051   5.8552   4.1595   11.944   5.6227   20.574   7.6198 -8.629809 9.469747 
1 1 1   23   43    8 o   17.014   5.0964   2.7075   2.1580   4.3315   4.4022   1.1459   4.2332   18.610   7.5533   15.417   6.8441 3.192989 10.19284 
1 1 1   23   43    9 o   18.370   3.6857   3.8211   1.0354   5.3422   1.2780  -2.6726   5.4559   22.521   2.8373   14.219   6.8035 8.301589 7.371420 
1 1 1   23   43   10 o   20.025   2.9920   4.5739   0.7867   5.0872   1.9722   4.2332   1.3087   20.535   4.8696   19.515   3.4780 1.020641 5.984092 
1 1 1   23   43   11 o   13.810   4.2495   0.9544   1.5066   1.6497   2.3409  -0.3011   4.2271   13.568   5.5075   14.052   6.4731 -0.4841204 8.499045 
1 1 1   23   43   12 o   11.400   3.5571  -0.0512   1.0998  -2.0398   3.2993   0.9431   1.6497   11.461   5.4129   11.338   4.6164 0.1231604 7.114105 
1 1 1   23   43   13 o   9.8981   3.1437  -1.2972   1.0388  -4.1564   2.3501   0.9677   1.8616   8.1230   4.0042   11.673   4.8475 -3.550269 6.287468 
1 1 1   23   43   14 f   15.191   3.8811   2.4347   1.2266  -0.0461   3.0628   4.0919   2.0459   12.434   5.6496   17.949   5.3228 -5.515363 7.762151 
1 1 1   23   43   15 o   31.370   2.9252   11.133   1.2829   13.882   2.8385   8.8658   2.3409   34.941   4.0619   27.799   4.2104 7.142496 5.850330 
1 1 1   23   43   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23   44    0 o   16.861   5.2369   1.9859   2.3749   1.2319   4.3407   2.8969   5.2439   15.792   6.9805   17.930   7.8087 -2.138371 10.47388 
1 1 1   23   44    1 o   18.373   5.0649   3.2250   2.1173   7.4219   4.3223  -0.8049   4.1503   22.802   7.8357   13.944   6.4199 8.857991 10.12979 
1 1 1   23   44    2 o   24.616   5.7887   8.9016   2.3157   8.1623   3.9875   9.9256   5.5235   24.188   7.4841   25.044   8.8331 -0.8559265 11.57735 
1 1 1   23   44    3 o   16.239   5.1502   0.7997   2.3923  -1.9476   4.1595   4.5189   5.6310   13.146   6.1714   19.332   8.2470 -6.186789 10.30046 
1 1 1   23   44    4 o   18.979   5.2009   3.7731   2.1941   8.4111   4.6510  -0.3686   4.1533   23.761   8.1305   14.196   6.4880 9.565015 10.40185 
1 1 1   23   44    5 o   20.227   5.4912   5.3083   1.9466   3.5389   2.9123   8.8750   5.8706   17.149   6.3710   23.306   8.9457 -6.156626 10.98246 
1 1 1   23   44    6 o   14.999   4.9419  -1.2966   2.6496   1.2349   4.7432  -4.5005   6.0027   15.907   7.1454   14.092   6.8289 1.814858 9.883831 
1 1 1   23   44    7 o   20.765   5.7921   6.4296   2.4282   4.2547   4.1318   9.5293   5.8890   18.149   7.3376   23.381   8.9641 -5.232121 11.58423 
1 1 1   23   44    8 o   20.965   4.8448   5.7433   2.1409   9.5017   3.4314  -0.4915   5.6924   26.628   6.4928   15.303   7.1925 11.32494 9.689593 
1 1 1   23   44    9 o   15.637   4.8324   1.5633   2.0811  -0.5376   4.1288   3.6987   4.1963   13.766   6.3627   17.509   7.2748 -3.743047 9.664742 
1 1 1   23   44   10 f   15.880   4.5490   2.6623   1.3696   2.1074   1.9845   3.8984   4.4206   13.970   5.2453   17.790   7.4338 -3.819790 9.098067 
1 1 1   23   44   11 o   11.771   3.2488   0.9853   0.8535  -0.5407   2.1412   1.9968   1.4193   10.311   4.6954   13.231   4.4913 -2.919705 6.497581 
1 1 1   23   44   12 o   13.347   3.7481   1.6680   1.0693   0.7956   2.7464   2.2241   1.7510   12.817   5.6158   13.877   4.9654 -1.060205 7.496187 
1 1 1   23   44   13 o   13.533   4.4033   0.0939   1.8676  -0.8018   3.2625   1.2933   4.3684   12.093   5.6148   14.974   6.7846 -2.881397 8.806610 
1 1 1   23   44   14 o   13.044   4.0650   0.9027   1.3686   1.4193   2.0398  -0.1505   4.1595   12.526   5.1221   13.562   6.3135 -1.036562 8.130010 
1 1 1   23   45    0 o   16.825   5.2974   1.4157   2.6305   3.4099   4.4114  -1.5299   6.5157   17.669   7.4071   15.981   7.5752 1.688128 10.59477 
1 1 1   23   45    1 o   30.615   5.1873   13.449   2.2784   15.630   3.7386   10.045   5.8337   36.669   5.0978   24.561   9.0357 12.10811 10.37461 
1 1 1   23   45    2 o   28.058   4.8417   10.808   2.5982   19.673   4.9060   0.8264   5.5235   39.796   6.1640   16.320   7.4682 23.47607 9.683435 
1 1 1   23   45    3 o   18.728   5.4671   3.7334   2.5593   7.9135   5.0534  -0.5560   5.1855   22.393   8.3778   15.062   7.0264 7.330669 10.93420 
1 1 1   23   45    4 o   12.954   4.4009  -2.4819   2.1331  -1.5544   3.2870  -4.1963   6.0764   11.798   5.5294   14.111   6.8481 -2.312484 8.801765 
1 1 1   23   45    5 o   20.907   5.3644   6.5054   2.1120   4.5619   4.2117   8.4603   4.2363   18.330   7.4092   23.483   7.7595 -5.152805 10.72876 
1 1 1   23   45    6 o   19.748   5.5178   5.1076   2.6056   8.5678   4.5343   0.4332   6.1256   23.319   8.0243   16.178   7.5760 7.140970 11.03561 
1 1 1   23   45    7 o   15.201   4.7051   0.3028   2.1442   3.4867   3.4744  -4.8292   5.6003   17.028   6.7908   13.375   6.5143 3.652965 9.410161 
1 1 1   23   45    8 o   20.484   5.8585   6.4053   2.6417   3.9291   4.8599   9.3542   5.7876   17.904   7.6503   23.063   8.8747 -5.159742 11.71696 
1 1 1   23   45    9 o   18.391   5.4591   4.8065   2.3968   4.8107   4.4636   4.8015   5.1763   18.376   7.5562   18.406   7.8810 -0.2932167E-01 10.91821 
1 1 1   23   45   10 o   11.096   5.5159  -7.4619   4.7616  -7.4619   4.7616  ?   ?    11.096   5.5159  ?   ?       ?      ? 
1 1 1   23   45   11 o   19.144   7.8720   5.7692   4.8445   5.7692   4.8445  ?   ?    19.144   7.8720  ?   ?       ?      ? 
1 1 1   23   45   12 o   10.379   3.3917  -0.3443   0.9650  -1.2442   3.2993   0.0276   1.3640   11.752   5.5135   9.0062   3.9518 2.746064 6.783462 
1 1 1   23   45   13 o   14.750   4.5788   1.6608   1.3121   7.3759   5.0012  -0.3717   1.7787   20.008   8.0794   9.4916   4.3108 10.51653 9.157542 
1 1 1   23   46    0 o   15.480   4.8733   1.7034   1.9776   0.7342   3.1672   3.3147   5.2654   13.488   5.9625   17.471   7.7100 -3.982982 9.746576 
1 1 1   23   46    1 o   18.624   5.5592   4.7124   2.4206   3.5819   4.0980   6.3437   5.9136   17.223   7.1747   20.024   8.4936 -2.801174 11.11837 
1 1 1   23   46    2 o   13.165   4.3988  -1.8645   2.1617  -3.1672   4.7739  -0.7864   3.9506   13.016   6.2606   13.314   6.1807 -0.2982407 8.797514 
1 1 1   23   46    3 o   28.185   5.6893   11.902   2.2051   11.022   3.1918   13.867   7.1332   29.946   5.5377   26.425   9.9401 3.521605 11.37856 
1 1 1   23   46    4 o   19.220   5.7731   4.3039   2.7475   0.0215   4.8200   9.9809   6.3898   14.966   6.9011   23.474   9.2570 -8.508564 11.54626 
1 1 1   23   46    5 o   15.944   5.0357   1.3533   2.3273   2.8324   3.6526  -1.2442   6.4143   16.260   6.7736   15.627   7.4533 0.6329126 10.07138 
1 1 1   23   46    6 o   18.553   5.2032   4.1725   2.1997   8.6047   4.7002   0.2734   4.1349   22.911   8.1414   14.195   6.4817 8.716244 10.40646 
1 1 1   23   46    7 o   16.784   5.5864   1.6102   2.9032  -2.1596   4.5220   8.3712   8.1101   13.019   6.2210   20.548   9.2807 -7.528693 11.17278 
1 1 1   23   46    8 o   16.859   5.3984   2.4690   2.3207  -0.8356   3.4898   9.0286   6.9274   12.438   5.7874   21.280   9.1147 -8.842233 10.79682 
1 1 1   23   46    9 f   16.794   7.2994   3.3362   4.5650   3.3362   4.5650  ?   ?    16.794   7.2994  ?   ?       ?      ? 
1 1 1   23   46   10 o   18.255   7.5100   5.0258   4.4114   5.0258   4.4114  ?   ?    18.255   7.5100  ?   ?       ?      ? 
1 1 1   23   46   11 o   13.057   5.8433   0.7619   3.1457   0.7619   3.1457  ?   ?    13.057   5.8433  ?   ?       ?      ? 
1 1 1   23   47    0 o   13.969   4.6544  -1.3294   2.3712  -0.6513   4.4298  -2.1105   5.1026   14.004   6.5177   13.935   6.6464 0.6890678E-01 9.308854 
1 1 1   23   47    1 o   14.200   6.7324  -1.5821   5.1487  -1.5821   5.1487  ?   ?    14.200   6.7324  ?   ?       ?      ? 
1 1 1   23   47    2 o   15.641   6.5469   2.5713   3.4376   2.5713   3.4376  ?   ?    15.641   6.5469  ?   ?       ?      ? 
1 1 1   23   47    3 o   14.078   6.6000  -0.6666   4.6971  -0.6666   4.6971  ?   ?    14.078   6.6000  ?   ?       ?      ? 
1 1 1   23   47    4 o   11.942   5.5223  -0.7496   3.1150  -0.7496   3.1150  ?   ?    11.942   5.5223  ?   ?       ?      ? 
1 1 1   23   47    5 o   18.893   7.7959   5.4559   4.7677   5.4559   4.7677  ?   ?    18.893   7.7959  ?   ?       ?      ? 
1 1 1   23   47    6 o   14.663   6.6057   1.1704   4.0827   1.1704   4.0827  ?   ?    14.663   6.6057  ?   ?       ?      ? 
1 1 1   23   47    7 o   15.356   6.4316   2.5682   3.3208   2.5682   3.3208  ?   ?    15.356   6.4316  ?   ?       ?      ? 
1 1 1   23   47    8 o   20.342   5.3414   6.6766   2.1027   8.3005   4.1748   5.0289   4.2363   22.485   7.7030   18.199   7.4018 4.285925 10.68284 
1 1 1   23   47    9 o   14.536   4.8809  -0.1202   2.5228  -2.7371   4.2670   3.6649   6.1716   12.090   5.8398   16.982   7.8224 -4.891853 9.761811 
1 1 1   23   48    0 o   13.764   6.4955  -1.1766   4.7339  -1.1766   4.7339  ?   ?    13.764   6.4955  ?   ?       ?      ? 
1 1 1   23   48    1 o   36.994   6.6939   18.638   4.7708   18.638   4.7708  ?   ?    36.994   6.6939  ?   ?       ?      ? 
1 1 1   23   48    2 o   20.701   8.1278   7.2499   4.9060   7.2499   4.9060  ?   ?    20.701   8.1278  ?   ?       ?      ? 
1 1 1   23   48    3 o   12.031   5.9452  -6.4911   5.2623  -6.4911   5.2623  ?   ?    12.031   5.9452  ?   ?       ?      ? 
1 1 1   23   48    4 o   17.380   7.6645   3.9199   5.1917   3.9199   5.1917  ?   ?    17.380   7.6645  ?   ?       ?      ? 
1 1 1   23   48    5 o   14.639   6.8361   0.3594   4.9244   0.3594   4.9244  ?   ?    14.639   6.8361  ?   ?       ?      ? 
1 1 1   23   48    6 o   16.060   6.8740   3.2010   3.9352   3.2010   3.9352  ?   ?    16.060   6.8740  ?   ?       ?      ? 
1 1 1   23   49    0 o   15.885   7.3157   1.9661   5.3944   1.9661   5.3944  ?   ?    15.885   7.3157  ?   ?       ?      ? 
1 1 1   23   49    1 o   17.220   7.2262   4.2394   4.2056   4.2394   4.2056  ?   ?    17.220   7.2262  ?   ?       ?      ? 
1 1 1   23   49    2 o   28.421   7.9221   13.213   4.6694   13.213   4.6694  ?   ?    28.421   7.9221  ?   ?       ?      ? 
1 1 1   24    0    0 f  233.057   3.4677  544.204   16.156  544.204   16.156  544.204   16.156  233.057   3.4677  233.057   3.4677 0.000000 0.000000 
1 1 1   24    0    1 o  267.590   3.6459  717.477   19.504  717.477   19.504  717.477   19.504  267.590   3.6459  267.590   3.6459 0.000000 0.000000 
1 1 1   24    0    2 o   72.456   1.8406   52.620   2.6634   52.620   2.6634   52.620   2.6634   72.456   1.8406   72.456   1.8406 0.000000 0.000000 
1 1 1   24    0    3 o   34.952   2.7584   12.454   1.9046   12.454   1.9046   12.454   1.9046   34.952   2.7584   34.952   2.7584 0.000000 0.000000 
1 1 1   24    0    4 o   35.944   2.9398   13.191   2.0859   13.191   2.0859   13.191   2.0859   35.944   2.9398   35.944   2.9398 0.000000 0.000000 
1 1 1   24    0    5 o  133.018   2.4441  177.260   6.4973  177.260   6.4973  177.260   6.4973  133.018   2.4441  133.018   2.4441 0.000000 0.000000 
1 1 1   24    0    6 o   24.842   3.5824   6.4082   1.7203   6.4082   1.7203   6.4082   1.7203   24.842   3.5824   24.842   3.5824 0.000000 0.000000 
1 1 1   24    0    7 o   74.523   2.7806   55.837   4.1318   55.837   4.1318   55.837   4.1318   74.523   2.7806   74.523   2.7806 0.000000 0.000000 
1 1 1   24    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    0    9 o  169.503   2.5849  287.932   8.7583  287.932   8.7583  287.932   8.7583  169.503   2.5849  169.503   2.5849 0.000000 0.000000 
1 1 1   24    0   10 o   62.812   1.8720   39.592   2.3470   39.592   2.3470   39.592   2.3470   62.812   1.8720   62.812   1.8720 0.000000 0.000000 
1 1 1   24    0   11 o   89.664   2.2404   80.655   4.0120   80.655   4.0120   80.655   4.0120   89.664   2.2404   89.664   2.2404 0.000000 0.000000 
1 1 1   24    0   12 o   65.600   2.1027   43.226   2.7525   43.226   2.7525   43.226   2.7525   65.600   2.1027   65.600   2.1027 0.000000 0.000000 
1 1 1   24    0   13 o  120.679   2.3044  146.067   5.5572  146.067   5.5572  146.067   5.5572  120.679   2.3044  120.679   2.3044 0.000000 0.000000 
1 1 1   24    0   14 o   74.027   1.9659   54.998   2.9061   54.998   2.9061   54.998   2.9061   74.027   1.9659   74.027   1.9659 0.000000 0.000000 
1 1 1   24    0   15 o   84.987   2.0141   72.478   3.4191   72.478   3.4191   72.478   3.4191   84.987   2.0141   84.987   2.0141 0.000000 0.000000 
1 1 1   24    0   16 o   83.706   2.2109   70.379   3.6956   70.379   3.6956   70.379   3.6956   83.706   2.2109   83.706   2.2109 0.000000 0.000000 
1 1 1   24    0   17 o  128.975   2.2655  166.972   5.8399  166.972   5.8399  166.972   5.8399  128.975   2.2655  128.975   2.2655 0.000000 0.000000 
1 1 1   24    0   18 o  142.308   2.4723  203.412   7.0318  203.412   7.0318  203.412   7.0318  142.308   2.4723  142.308   2.4723 0.000000 0.000000 
1 1 1   24    0   19 o   55.108   2.2829   30.631   2.5068   30.631   2.5068   30.631   2.5068   55.108   2.2829   55.108   2.2829 0.000000 0.000000 
1 1 1   24    0   20 o  106.490   2.2176  113.965   4.7186  113.965   4.7186  113.965   4.7186  106.490   2.2176  106.490   2.2176 0.000000 0.000000 
1 1 1   24    0   21 o   38.278   2.6500   14.951   2.0091   14.951   2.0091   14.951   2.0091   38.278   2.6500   38.278   2.6500 0.000000 0.000000 
1 1 1   24    0   22 o   57.114   2.0253   32.880   2.3071   32.880   2.3071   32.880   2.3071   57.114   2.0253   57.114   2.0253 0.000000 0.000000 
1 1 1   24    0   23 o   86.758   2.1345   75.814   3.6987   75.814   3.6987   75.814   3.6987   86.758   2.1345   86.758   2.1345 0.000000 0.000000 
1 1 1   24    0   24 o   10.427   5.8549   1.5944   1.8217   1.5944   1.8217   1.5944   1.8217   10.427   5.8549   10.427   5.8549 0.000000 0.000000 
1 1 1   24    0   25 o   31.449   3.2054   10.346   1.9784   10.346   1.9784   10.346   1.9784   31.449   3.2054   31.449   3.2054 0.000000 0.000000 
1 1 1   24    0   26 o   14.103   5.7136   2.8785   1.5698   2.8785   1.5698   2.8785   1.5698   14.103   5.7136   14.103   5.7136 0.000000 0.000000 
1 1 1   24    0   27 o   11.458   5.8598   2.0767   1.6804   2.0767   1.6804   2.0767   1.6804   11.458   5.8598   11.458   5.8598 0.000000 0.000000 
1 1 1   24    0   28 o   19.667   5.0980   4.7370   1.7295   4.7370   1.7295   4.7370   1.7295   19.667   5.0980   19.667   5.0980 0.000000 0.000000 
1 1 1   24    0   29 o   12.425   6.0616   2.4668   1.7603   2.4668   1.7603   2.4668   1.7603   12.425   6.0616   12.425   6.0616 0.000000 0.000000 
1 1 1   24    0   30 o   45.580   2.6609   21.412   2.4084   21.412   2.4084   21.412   2.4084   45.580   2.6609   45.580   2.6609 0.000000 0.000000 
1 1 1   24    0   31 o   5.9784   4.2685  -2.1965   2.0736  -2.1965   2.0736  -2.1965   2.0736   5.9784   4.2685   5.9784   4.2685 0.000000 0.000000 
1 1 1   24    0   32 o   8.4804   5.2812   0.7956   1.7603   0.7956   1.7603   0.7956   1.7603   8.4804   5.2812   8.4804   5.2812 0.000000 0.000000 
1 1 1   24    0   33 o   19.988   6.1481   5.4344   2.1443   5.4344   2.1443   5.4344   2.1443   19.988   6.1481   19.988   6.1481 0.000000 0.000000 
1 1 1   24    1    0 o  124.814   1.6111  155.704   2.8394  147.465   5.4436  164.687   5.9351  121.371   2.2425  128.258   2.3137 -6.887039 3.222173 
1 1 1   24    1    1 o  183.024   1.8615  335.507   4.8155  319.088   9.5263  352.290   9.7382  178.492   2.6685  187.556   2.5961 -9.064362 3.723002 
1 1 1   24    1    2 o  261.525   2.5284  685.975   9.3448  684.266   19.086  687.615   18.309  261.190   3.6537  261.861   3.4960 -0.6716919 5.056822 
1 1 1   24    1    3 o  220.813   2.1937  488.591   6.8490  474.651   13.492  502.963   13.910  217.615   3.1000  224.010   3.1048 -6.395248 4.387447 
1 1 1   24    1    4 o  128.013   1.6317  164.016   2.9481  148.537   5.7293  180.425   6.0733  121.790   2.3521  134.235   2.2622 -12.44469 3.263430 
1 1 1   24    1    5 o   37.107   2.0982   13.782   1.0990   13.231   2.1012   14.386   2.3040   36.333   2.8916   37.882   3.0411 -1.548218 4.196366 
1 1 1   24    1    6 o   95.129   1.4885   89.603   1.9802   78.533   3.5512  103.557   4.4759   88.567   2.0048  101.691   2.2007 -13.12456 2.977002 
1 1 1   24    1    7 o   40.670   2.4903   16.017   1.3865   21.870   3.4406   12.067   2.3224   46.664   3.6866   34.675   3.3488 11.98855 4.980527 
1 1 1   24    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    1    9 o   55.024   1.4918   30.713   1.1391   26.115   2.3992   34.870   2.1688   51.041   2.3503   59.007   1.8378 -7.966320 2.983508 
1 1 1   24    1   10 o   97.364   1.4446   95.018   1.9883   97.677   3.9659   92.344   3.9875   98.734   2.0084   95.994   2.0769 2.739769 2.889174 
1 1 1   24    1   11 o   73.163   1.4323   53.467   1.4525   52.116   2.5835   55.201   3.3178   72.130   1.7909   74.197   2.2358 -2.067963 2.864611 
1 1 1   24    1   12 o  133.907   1.7532  179.505   3.3009  188.052   7.1332  172.143   6.1440  136.839   2.6064  130.976   2.3455 5.863190 3.506371 
1 1 1   24    1   13 o  144.220   1.9441  209.368   3.9413  213.326   7.4650  204.942   8.3497  145.717   2.5615  142.724   2.9251 2.992889 3.888115 
1 1 1   24    1   14 o   50.160   1.4860   25.397   1.0415   27.199   1.9661   23.366   2.2149   52.081   1.8875   48.240   2.2957 3.841702 2.972059 
1 1 1   24    1   15 o  138.059   1.8325  191.427   3.5719  182.320   6.8413  201.376   7.4742  134.644   2.5405  141.473   2.6416 -6.829102 3.664979 
1 1 1   24    1   16 o  100.332   1.4530  101.042   2.0605  106.294   4.2056   95.997   4.0397  102.890   2.0437   97.775   2.0658 5.114998 2.905925 
1 1 1   24    1   17 o   63.163   1.3790   40.061   1.2295   40.185   2.5498   39.945   2.3747   63.248   2.0157   63.078   1.8823 0.1706619 2.757906 
1 1 1   24    1   18 o   35.754   2.1645   13.052   1.0721   16.543   2.2026   9.7413   2.0890   40.500   2.7193   31.009   3.3683 9.491571 4.328992 
1 1 1   24    1   19 o   59.570   1.5564   35.767   1.2932   44.989   2.7371   27.507   2.4515   66.886   2.0461   52.254   2.3457 14.63229 3.112725 
1 1 1   24    1   20 o   87.148   1.4861   75.911   1.8184   68.358   3.3300   84.996   4.0059   82.428   2.0200   91.867   2.1803 -9.439499 2.972173 
1 1 1   24    1   21 o   22.345   3.0136   5.2270   0.9244   3.4283   1.6927   7.3912   2.0367   17.844   4.6837   26.845   3.7935 -9.001225 6.027195 
1 1 1   24    1   22 o   86.381   1.6162   75.577   1.9612   72.862   4.1441   78.016   3.7233   84.840   2.4423   87.922   2.1174 -3.082420 3.232366 
1 1 1   24    1   23 o   31.045   2.5738   10.652   0.9754   16.463   2.0060   5.1517   1.8985   40.278   2.4902   21.813   4.5053 18.46443 5.147699 
1 1 1   24    1   24 o   19.763   3.8261   4.3436   1.1341   2.9737   2.2333   5.7569   2.3040   16.774   5.6340   22.751   5.1783 -5.976702 7.652251 
1 1 1   24    1   25 o   18.281   3.9810   3.6530   1.1824   5.0196   2.3255   2.2395   2.4054   21.062   5.4720   15.499   5.7836 5.563430 7.961986 
1 1 1   24    1   26 o   44.203   1.9128   20.193   1.1804   16.650   2.3685   23.713   2.3531   40.205   2.9456   48.201   2.4410 -7.995911 3.825546 
1 1 1   24    1   27 o   32.063   2.2488   10.641   1.0145   11.965   2.1995   9.5078   1.8831   33.877   3.2464   30.248   3.1128 3.628956 4.497597 
1 1 1   24    1   28 o   10.196   3.2784  -0.4551   0.8455  -0.8509   1.2503   0.3717   2.6112   7.6100   3.5113   12.781   5.5374 -5.171454 6.556849 
1 1 1   24    1   29 o   23.175   2.9721   5.8898   0.9486   6.0580   2.0244   5.7416   1.7848   23.198   4.5248   23.151   3.8548 0.4709435E-01 5.944164 
1 1 1   24    1   30 o   25.490   3.1890   7.7102   1.0375   5.4313   2.3992   9.4464   1.8278   21.051   5.5995   29.928   3.0537 -8.876940 6.378060 
1 1 1   24    1   31 o   13.942   3.2386   1.5995   0.9362  -1.1366   1.9692   4.0796   1.7848   9.3920   4.3613   18.493   4.7889 -9.101024 6.477245 
1 1 1   24    1   32 o   26.211   3.2369   7.7605   1.1385   9.4095   2.7587   6.6017   1.9384   28.019   5.1125   24.404   3.9716 3.614830 6.473900 
1 1 1   24    1   33 o   14.291   3.6599   2.3907   0.9533   2.4177   1.8616   2.3624   1.9538   14.327   5.1205   14.255   5.2306 0.7184887E-01 7.319748 
1 1 1   24    2    0 o  309.175   2.8992  959.250   12.670  955.658   24.856  962.985   25.845  308.604   4.0271  309.745   4.1719 -1.141602 5.798490 
1 1 1   24    2    1 o  203.730   2.1402  415.823   6.1645  420.904   12.543  410.914   12.122  204.949   3.0600  202.511   2.9930 2.437836 4.280365 
1 1 1   24    2    2 o  104.206   1.5659  108.728   2.3067  107.526   4.6694  109.901   4.5588  103.635   2.2528  104.777   2.1755 -1.142220 3.131786 
1 1 1   24    2    3 o   77.560   1.4336   59.591   1.5579   50.992   2.8201   70.204   3.4806   71.375   1.9755   83.744   2.0781 -12.36929 2.867270 
1 1 1   24    2    4 o  193.698   2.9507   0.0000   0.0000  ?   ?   376.025   11.431  ?   ?   193.698   2.9507      ?      ? 
1 1 1   24    2    5 o   42.637   1.6252   18.129   0.9760   19.833   2.0982   16.647   1.8248   44.500   2.3575   40.773   2.2377 3.727222 3.250401 
1 1 1   24    2    6 f  108.315   2.0662  116.597   3.1294  129.709   7.0441  106.116   5.6310  113.730   3.0968  102.900   2.7361 10.83035 4.132421 
1 1 1   24    2    7 o   78.558   1.9118   61.853   2.1232   59.336   4.1933   64.435   4.3008   76.938   2.7251   80.179   2.6820 -3.241013 3.823533 
1 1 1   24    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    2    9 o  106.769   1.4761  113.148   2.1964  103.757   3.9107  125.181   5.0104  101.777   1.9212  111.759   2.2416 -9.981880 2.952246 
1 1 1   24    2   10 o   59.958   1.3291   36.026   1.1258   38.409   2.2764   33.694   2.2272   61.923   1.8380   57.993   1.9202 3.930050 2.658125 
1 1 1   24    2   11 o   42.150   1.6548   17.690   0.9727   19.160   2.2026   16.527   1.7418   43.697   2.5203   40.603   2.1449 3.093796 3.309502 
1 1 1   24    2   12 o   67.165   1.4479   45.192   1.3740   43.570   2.6604   46.925   2.8416   65.922   2.0178   68.408   2.0770 -2.485458 2.895737 
1 1 1   24    2   13 o   87.671   1.5690   76.833   1.9036   79.620   4.3745   74.686   3.3700   89.038   2.4565   86.304   1.9524 2.734489 3.137901 
1 1 1   24    2   14 o   35.387   1.9487   12.623   0.9686   12.174   2.0490   13.025   1.8371   34.774   2.9462   35.999   2.5515 -1.225075 3.897480 
1 1 1   24    2   15 o   93.244   1.4849   87.216   1.9567   90.956   4.0305   83.687   3.8031   95.182   2.1172   91.306   2.0826 3.876373 2.969854 
1 1 1   24    2   16 o   49.679   1.5283   24.812   1.0708   24.327   2.2211   25.264   2.0675   49.200   2.2572   50.159   2.0609 -0.9592819 3.056501 
1 1 1   24    2   17 o   61.534   1.3689   36.790   1.1561   49.124   2.8447   28.345   1.9476   69.927   2.0340   53.141   1.8325 16.78650 2.737786 
1 1 1   24    2   18 o  100.816   1.6348  101.918   2.3045  106.279   5.1118   98.338   4.1963  102.724   2.4881   98.908   2.1213 3.816093 3.269683 
1 1 1   24    2   19 o   37.760   1.9361   14.192   1.0192   12.128   1.8033   16.874   2.3439   34.667   2.6008   40.852   2.8688 -6.184395 3.872256 
1 1 1   24    2   20 o   37.631   1.9469   14.148   1.0158   15.891   2.3685   12.838   1.7787   39.599   2.9906   35.664   2.4937 3.935173 3.893875 
1 1 1   24    2   21 o   47.016   1.6021   22.277   1.0554   21.909   1.9476   22.711   2.3040   46.626   2.0886   47.406   2.4301 -0.7805519 3.204273 
1 1 1   24    2   22 o   27.511   2.6261   7.7347   1.0149   8.6292   2.2272   6.9857   1.8647   28.935   3.8487   26.087   3.5740 2.847282 5.252195 
1 1 1   24    2   23 o   43.963   1.9428   19.495   1.1745   18.364   2.0337   21.040   2.7802   42.564   2.3890   45.362   3.0644 -2.798267 3.885597 
1 1 1   24    2   24 o   51.151   1.9432   26.608   1.4003   23.713   2.6296   29.906   2.9952   48.195   2.7281   54.107   2.7678 -5.912663 3.886336 
1 1 1   24    2   25 o   44.401   1.9530   20.223   1.2219   18.202   2.4361   22.257   2.4515   42.122   2.8917   46.681   2.6257 -4.559795 3.905979 
1 1 1   24    2   26 o   25.472   2.6294   6.9849   0.8935   7.9196   1.6620   5.8982   1.9323   27.712   2.9986   23.233   4.3200 4.479094 5.258728 
1 1 1   24    2   27 o   45.407   1.7285   21.058   1.1037   20.146   2.0552   22.115   2.3839   44.404   2.3142   46.409   2.5683 -2.005211 3.457097 
1 1 1   24    2   28 o   24.782   2.5965   6.4910   0.9054   5.6340   1.6896   7.4803   1.9507   23.030   3.6682   26.534   3.6759 -3.503283 5.193085 
1 1 1   24    2   29 o   26.139   3.3014   7.9653   1.1050   5.9259   2.5866   9.4863   1.9292   22.215   5.7708   30.064   3.2085 -7.848885 6.602835 
1 1 1   24    2   30 o   35.320   2.3187   12.896   1.1279   16.761   2.7402   10.193   1.9169   39.570   3.4625   31.070   3.0849 8.500664 4.637364 
1 1 1   24    2   31 o   23.328   3.3336   6.8539   1.0294   3.9383   2.4791   8.9242   1.7603   17.665   5.9359   28.991   3.0359 -11.32626 6.667213 
1 1 1   24    2   32 o   24.164   3.4472   6.8191   1.1538   9.1115   2.5682   4.9490   2.0951   28.235   4.5478   20.092   5.1816 8.143349 6.894341 
1 1 1   24    2   33 o   36.534   2.3494   14.578   1.1246   14.125   2.8262   14.878   1.8678   35.407   3.9911   37.661   2.4797 -2.254745 4.698709 
1 1 1   24    3    0 f   23.586   2.9894   5.7435   0.9627   4.3100   1.8862   7.2376   1.9661   20.308   4.7280   26.864   3.6593 -6.555740 5.978700 
1 1 1   24    3    1 o  316.981   2.9722  1009.12   13.315  962.656   26.551  1055.87   26.708  309.634   4.2875  324.329   4.1174 -14.69553 5.944413 
1 1 1   24    3    2 o  121.396   1.6322  147.691   2.7983  140.897   5.6494  154.359   5.5450  118.622   2.3813  124.169   2.2328 -5.547272 3.264338 
1 1 1   24    3    3 o  128.832   1.5890  166.330   2.8915  175.168   5.7631  157.431   5.8030  132.274   2.1785  125.389   2.3140 6.885147 3.178085 
1 1 1   24    3    4 o   24.434   2.6819   6.0774   0.8979   7.3267   1.8893   4.9459   1.7111   27.025   3.4954   21.843   4.0686 5.182386 5.363887 
1 1 1   24    3    5 o   89.000   1.3583   79.292   1.7096   78.923   3.4222   79.660   3.4161   88.793   1.9271   89.207   1.9147 -0.4143677 2.716543 
1 1 1   24    3    6 o  126.632   1.5316  160.352   2.7367  144.522   5.2654  177.485   5.6986  120.132   2.1915  133.133   2.1402 -13.00115 3.063179 
1 1 1   24    3    7 o   47.882   2.5476   22.860   1.7140   26.127   3.7571   20.119   3.1519   51.001   3.6833   44.763   3.5206 6.238770 5.095244 
1 1 1   24    3    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    3    9 o  140.945   1.7056  199.430   3.3922  191.226   6.9335  207.289   6.6417  138.088   2.5105  143.802   2.3093 -5.714386 3.411114 
1 1 1   24    3   10 o   51.626   1.4791   26.855   1.0705   29.144   2.0613   24.382   2.2272   53.936   1.9109   49.316   2.2581 4.620251 2.958125 
1 1 1   24    3   11 o   57.451   1.4660   33.371   1.1742   40.302   2.3716   26.576   2.3255   63.423   1.8697   51.480   2.2587 11.94293 2.932093 
1 1 1   24    3   12 o   65.299   1.5533   42.746   1.4169   53.483   3.0198   33.254   2.6696   73.031   2.0675   57.566   2.3187 15.46491 3.106563 
1 1 1   24    3   13 o   33.679   1.6777   11.534   0.7845   9.6092   1.6312   13.317   1.5114   30.922   2.6377   36.436   2.0741 -5.514788 3.355455 
1 1 1   24    3   14 o   47.119   1.5613   22.144   1.0321   24.343   2.2794   20.324   1.8862   49.234   2.3149   45.004   2.0956 4.229481 3.122524 
1 1 1   24    3   15 o   90.387   1.5493   81.585   1.9141   85.128   4.5650   79.027   3.2963   92.013   2.4806   88.761   1.8568 3.252068 3.098585 
1 1 1   24    3   16 o   82.099   1.5162   66.870   1.7234   74.901   4.0366   60.887   3.0075   86.312   2.3384   77.886   1.9307 8.425659 3.032422 
1 1 1   24    3   17 o   97.756   1.5629   96.355   2.1517   89.398   4.3991  103.016   4.2117   94.262   2.3334  101.251   2.0798 -6.988586 3.125809 
1 1 1   24    3   18 o   82.912   1.2814   68.798   1.4885   66.426   2.7310   71.639   3.2717   81.369   1.6782   84.455   1.9369 -3.086784 2.562798 
1 1 1   24    3   19 o   95.669   1.4758   92.292   1.9873   96.749   3.8369   87.503   4.1226   98.106   1.9555   93.233   2.2109 4.873192 2.951648 
1 1 1   24    3   20 o   51.994   1.6324   27.244   1.1727   27.313   2.6788   27.190   2.0859   52.002   2.5757   51.986   2.0062 0.1538467E-01 3.264798 
1 1 1   24    3   21 o   54.897   1.5891   30.321   1.2287   28.662   2.3040   32.216   2.6327   53.312   2.1609   56.483   2.3305 -3.170437 3.178164 
1 1 1   24    3   22 o   28.627   2.3218   8.3890   0.9376   7.6001   1.8524   9.1976   1.8985   27.240   3.4002   30.014   3.1627 -2.774254 4.643681 
1 1 1   24    3   23 o   18.901   3.1779   3.9854   0.8888   5.5019   1.5452   1.9323   2.0920   23.146   3.3379   14.655   5.4087 8.491228 6.355724 
1 1 1   24    3   24 o   20.878   3.1730   4.7948   0.9716   2.1012   1.8924   7.6370   1.9968   14.632   5.1692   27.123   3.6810 -12.49123 6.345910 
1 1 1   24    3   25 o   14.733   2.9573   1.8120   0.8645  -1.4868   2.0091   4.3039   1.5176   9.5033   4.4101   19.963   3.9413 -10.45953 5.914585 
1 1 1   24    3   26 o   87.581   1.5242   77.948   1.8875   78.222   3.8154   77.679   3.7355   87.721   2.1748   87.440   2.1361 0.2803192 3.048326 
1 1 1   24    3   27 o   31.713   2.2228   10.447   0.9941   10.079   1.8893   10.856   2.0982   31.167   3.0309   32.258   3.2522 -1.090996 4.445536 
1 1 1   24    3   28 o   14.701   3.9267   1.9693   1.1565   3.1181   2.3347   0.8417   2.2917   16.640   5.7549   12.762   5.3439 3.877645 7.853431 
1 1 1   24    3   29 o   28.792   3.1600   9.1128   1.2277   12.337   2.7218   6.4635   2.2364   33.820   4.0239   23.763   4.8734 10.05756 6.319942 
1 1 1   24    3   30 o   25.754   3.1801   7.5361   1.1212   8.2821   2.1842   6.7492   2.3040   27.529   3.9670   23.978   4.9714 3.551617 6.360193 
1 1 1   24    3   31 o   23.658   3.3932   6.5354   1.0782   6.7062   2.5620   6.4113   1.8616   23.184   5.5838   24.132   3.8572 -0.9482136 6.786453 
1 1 1   24    3   32 o   38.553   2.1451   15.854   1.1461   15.409   2.5528   16.217   2.0797   37.781   3.3784   39.324   2.6444 -1.542873 4.290289 
1 1 1   24    3   33 o   13.247   3.8369   1.5570   1.1601   0.9523   2.4945   2.0828   2.1688   12.621   5.4392   13.873   5.4131 -1.252586 7.673789 
1 1 1   24    4    0 o  257.865   2.4959  662.688   9.0161  616.823   16.401  718.682   20.023  248.061   3.3059  267.670   3.7403 -19.60927 4.991889 
1 1 1   24    4    1 o  207.253   2.1724  430.477   6.3662  428.587   12.844  432.335   12.623  206.797   3.1055  207.709   3.0386 -0.9118958 4.344767 
1 1 1   24    4    2 o  142.359   1.7973  202.721   3.6127  186.157   6.9765  220.511   7.4926  136.334   2.5586  148.384   2.5247 -12.05051 3.594551 
1 1 1   24    4    3 o  130.953   1.6049  170.134   2.9106  185.036   6.7645  158.881   5.1087  135.923   2.4884  125.983   2.0275 9.939552 3.209820 
1 1 1   24    4    4 o   65.663   1.4229   43.169   1.3207   42.722   2.6788   43.604   2.6051   65.326   2.0503   65.999   1.9735 -0.6733322 2.845822 
1 1 1   24    4    5 o  100.230   1.5529  100.228   2.1578  103.790   4.9306   97.456   3.8369  101.794   2.4218   98.667   1.9444 3.126274 3.105785 
1 1 1   24    4    6 o   25.259   3.0277   6.7111   1.0033   7.7076   1.7940   5.4467   2.2764   27.719   3.2362   22.800   5.1181 4.919001 6.055374 
1 1 1   24    4    7 f  140.482   1.9289  197.187   3.8192  212.926   8.1562  183.328   7.1823  145.727   2.7984  135.238   2.6555 10.48973 3.857803 
1 1 1   24    4    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    4    9 o   56.938   1.4428   32.226   1.1488   29.617   2.0705   35.479   2.5805   54.376   1.9039   59.499   2.1685 -5.123142 2.885684 
1 1 1   24    4   10 o  100.997   1.4016  101.922   1.9967   94.682   3.7816  110.021   4.2301   97.212   1.9451  104.783   2.0185 -7.570999 2.803158 
1 1 1   24    4   11 o   95.476   1.5311   91.431   2.0628  100.580   4.2117   82.649   4.0427  100.166   2.1024   90.786   2.2265 9.380257 3.062254 
1 1 1   24    4   12 o   99.514   1.5555   99.522   2.1782   96.092   4.5619  102.657   4.1687   97.850   2.3311  101.177   2.0601 -3.327141 3.110938 
1 1 1   24    4   13 o   67.810   1.4003   46.157   1.3409   43.472   2.6880   48.829   2.6757   65.834   2.0415   69.786   1.9171 -3.951309 2.800524 
1 1 1   24    4   14 o   54.692   1.5441   30.033   1.1877   30.130   2.2426   29.924   2.5252   54.799   2.0462   54.586   2.3130 0.2129402 3.088202 
1 1 1   24    4   15 o   63.219   1.5065   40.099   1.3460   41.862   2.7709   38.434   2.6173   64.567   2.1458   61.871   2.1152 2.696758 3.013026 
1 1 1   24    4   16 f   35.967   1.9195   13.009   0.9588   13.243   2.1658   12.823   1.7203   36.229   2.9890   35.705   2.4091 0.5245819 3.838979 
1 1 1   24    4   17 o   18.725   3.3755   3.7256   0.8948   3.5051   1.7050   3.9690   1.8831   18.156   4.6696   19.293   4.8755 -1.136902 6.750984 
1 1 1   24    4   18 o   40.462   1.7024   16.492   0.9730   17.596   1.9630   15.406   1.9292   41.813   2.3474   39.111   2.4664 2.701893 3.404871 
1 1 1   24    4   19 o   46.329   1.5442   21.606   1.0109   21.584   2.0705   21.627   1.9753   46.299   2.2360   46.360   2.1304 -0.6075668E-01 3.088436 
1 1 1   24    4   20 o   42.363   1.7240   18.100   1.0323   17.556   2.0152   18.672   2.1166   41.715   2.4155   43.012   2.4605 -1.297241 3.447998 
1 1 1   24    4   21 o   59.506   1.5633   35.888   1.3064   40.707   2.6112   31.064   2.6143   63.557   2.0542   55.454   2.3571 8.103210 3.126648 
1 1 1   24    4   22 o   42.823   1.8804   18.629   1.1299   18.407   2.4238   18.822   2.1166   42.537   2.8491   43.108   2.4550 -0.5710983 3.760862 
1 1 1   24    4   23 o   32.397   2.3919   10.798   1.0934   11.824   2.2211   9.8027   2.1535   33.943   3.2717   30.852   3.4900 3.091652 4.783771 
1 1 1   24    4   24 o   14.853   3.6268   2.2028   0.9064   2.4054   2.1504   2.0552   1.5667   15.556   5.5089   14.150   4.7189 1.406261 7.253692 
1 1 1   24    4   25 o   32.530   2.1756   11.028   0.9655   9.9471   2.1903   11.879   1.7265   30.935   3.5402   34.125   2.5296 -3.189793 4.351144 
1 1 1   24    4   26 o   40.965   2.0125   17.215   1.1534   16.715   2.1105   17.818   2.5436   40.400   2.6119   41.529   3.0624 -1.129063 4.025005 
1 1 1   24    4   27 o   39.879   2.3527   16.773   1.2699   15.679   2.9706   17.590   2.2180   38.428   3.8652   41.330   2.6833 -2.902180 4.705313 
1 1 1   24    4   28 o   17.981   4.0140   3.7614   1.1736   2.7341   2.4054   4.7401   2.2917   15.957   5.8087   20.004   5.5414 -4.047059 8.027999 
1 1 1   24    4   29 o   29.134   2.9976   9.2366   1.2348   8.9211   2.4392   9.5601   2.5006   28.618   4.2617   29.650   4.2168 -1.032585 5.995290 
1 1 1   24    4   30 o   35.616   2.6121   13.699   1.3113   13.996   2.7648   13.431   2.4945   35.865   3.8544   35.367   3.5265 0.4976807 5.224271 
1 1 1   24    4   31 o   32.372   2.4522   11.467   1.0977   9.8611   2.3286   12.899   2.0767   29.878   3.8968   34.866   2.9781 -4.987921 4.904484 
1 1 1   24    4   32 o   41.541   1.9376   18.094   1.1325   20.994   2.4238   15.550   2.1258   44.673   2.7129   38.409   2.7674 6.263912 3.875290 
1 1 1   24    4   33 o   41.217   2.3572   18.881   1.3026   15.633   2.9368   21.470   2.3409   37.296   3.9372   45.139   2.5930 -7.843014 4.714346 
1 1 1   24    5    0 o  183.819   2.6597   0.0000   0.0000  ?   ?   338.436   9.7782  ?   ?   183.819   2.6597      ?      ? 
1 1 1   24    5    1 o  255.721   2.5745  654.770   9.2914  623.622   17.719  689.110   19.535  249.357   3.5530  262.085   3.7268 -12.72755 5.149075 
1 1 1   24    5    2 o  322.112   4.2163   0.0000   0.0000  ?   ?   1042.05   27.163  ?   ?   322.112   4.2163      ?      ? 
1 1 1   24    5    3 o  206.290   3.1421   0.0000   0.0000  ?   ?   426.633   12.964  ?   ?   206.290   3.1421      ?      ? 
1 1 1   24    5    4 o   81.332   1.3622   66.051   1.5628   59.683   2.9768   73.089   3.2901   77.216   1.9276   85.449   1.9252 -8.233429 2.724305 
1 1 1   24    5    5 o  176.659   1.8645  312.540   4.6559  323.398   9.5447  302.198   9.0900  179.651   2.6565  173.668   2.6171 5.982971 3.729062 
1 1 1   24    5    6 f  209.953   2.2418  442.182   6.6562  437.849   13.296  446.527   13.329  208.920   3.1820  210.985   3.1588 -2.065063 4.483668 
1 1 1   24    5    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    5    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    5    9 o   75.315   1.5058   55.770   1.5537   49.733   2.6358   64.438   3.7847   70.463   1.8703   80.168   2.3605 -9.704834 3.011643 
1 1 1   24    5   10 o   38.651   1.7369   14.820   0.9252   13.772   1.6036   16.251   2.1873   37.066   2.1632   40.236   2.7180 -3.170204 3.473767 
1 1 1   24    5   11 o   78.060   1.4201   60.940   1.5645   56.841   2.9829   65.461   3.2901   75.308   1.9805   80.812   2.0357 -5.503647 2.840103 
1 1 1   24    5   12 o  116.349   1.5074  134.992   2.4647  148.992   5.3914  123.202   4.5404  121.859   2.2121  110.838   2.0482 11.02092 3.014745 
1 1 1   24    5   13 o   79.429   1.5090   63.382   1.6811   64.444   3.1488   62.165   3.6065   80.165   1.9640   78.694   2.2915 1.470337 3.017946 
1 1 1   24    5   14 o   17.255   3.5448   3.1013   0.9160   3.1918   1.8616   3.0136   1.8033   17.484   5.0444   17.026   4.9817 0.4572220 7.089658 
1 1 1   24    5   15 o   63.278   1.5471   40.225   1.3839   38.888   2.7648   41.564   2.7709   62.221   2.2218   64.334   2.1535 -2.113655 3.094190 
1 1 1   24    5   16 o   33.962   2.1583   11.704   1.0247   9.3972   1.9999   14.128   2.1012   30.487   3.2798   37.437   2.8064 -6.949272 4.316617 
1 1 1   24    5   17 o   48.530   1.7283   24.077   1.1476   20.991   2.5559   26.591   2.0828   45.612   2.8018   51.447   2.0242 -5.834320 3.456505 
1 1 1   24    5   18 o   68.476   1.4804   46.992   1.4216   49.051   3.1119   45.260   2.6173   69.828   2.2283   67.123   1.9497 2.705971 2.960813 
1 1 1   24    5   19 o   10.217   3.0343   0.2093   0.7207   0.0461   1.2534   0.4301   1.6957   9.1869   3.9041   11.248   4.6460 -2.061104 6.068501 
1 1 1   24    5   20 o   93.331   1.6208   87.548   2.1316   93.601   4.5558   82.225   4.0059   96.329   2.3647   90.333   2.2173 5.996078 3.241623 
1 1 1   24    5   21 o   40.151   1.7348   16.245   0.9799   15.363   1.8248   17.268   2.1166   38.998   2.3395   41.304   2.5622 -2.305454 3.469659 
1 1 1   24    5   22 o   31.295   2.4044   10.053   1.0621   9.4587   2.1412   10.638   2.1074   30.346   3.5279   32.244   3.2679 -1.897205 4.808877 
1 1 1   24    5   23 o   12.906   3.3037   1.3872   0.8121   0.4823   1.6650   2.2487   1.5852   11.120   4.5990   14.693   4.7441 -3.572601 6.607399 
1 1 1   24    5   24 o   17.832   3.4190   3.0902   0.9136   6.3437   2.3931   1.0813   1.4776   23.904   5.1526   11.760   4.4955 12.14416 6.838083 
1 1 1   24    5   25 o   13.801   3.6215   1.7165   0.9270   1.8248   1.5974   1.5667   2.2088   13.581   4.7542   14.020   5.4643 -0.4391632 7.242959 
1 1 1   24    5   26 o   77.950   1.6992   61.987   1.8717   60.826   3.6403   63.216   3.8523   77.229   2.3568   78.671   2.4483 -1.442146 3.398392 
1 1 1   24    5   27 o   24.503   3.0362   6.5734   1.0158   6.8813   1.9108   6.2239   2.1688   25.493   3.7476   23.514   4.7781 1.979570 6.072470 
1 1 1   24    5   28 o   25.782   3.3794   7.5055   1.1817   8.1899   2.5375   6.9089   2.2118   26.817   4.9142   24.747   4.6403 2.070490 6.758834 
1 1 1   24    5   29 o   11.813   3.8141  -0.6465   1.2997  -0.8141   2.0920  -0.3717   3.4314   10.216   4.6492   13.409   6.0476 -3.193224 7.628159 
1 1 1   24    5   30 o   22.732   3.3204   5.9437   1.0141   5.5173   1.7910   6.5003   2.3378   22.082   4.2065   23.381   5.1387 -1.299135 6.640833 
1 1 1   24    5   31 o   11.013   3.3176   0.4318   0.8764  -0.3041   1.4807   1.4991   2.1473   8.9546   4.0081   13.072   5.2877 -4.117638 6.635133 
1 1 1   24    5   32 o   45.580   1.7784   21.471   1.1334   25.135   2.5651   18.570   2.0306   48.938   2.6208   42.222   2.4047 6.715736 3.556820 
1 1 1   24    5   33 o   14.417   3.6917   2.4095   0.9927   1.7326   2.1903   2.9706   1.8155   13.309   5.3582   15.525   5.0798 -2.215896 7.383414 
1 1 1   24    6    0 o  118.767   2.2917   0.0000   0.0000  ?   ?   141.229   5.4436  ?   ?   118.767   2.2917      ?      ? 
1 1 1   24    6    1 o  137.705   2.1728   0.0000   0.0000  ?   ?   189.843   5.9843  ?   ?   137.705   2.1728      ?      ? 
1 1 1   24    6    2 o  143.796   2.3190   0.0000   0.0000  ?   ?   207.053   6.6693  ?   ?   143.796   2.3190      ?      ? 
1 1 1   24    6    3 o  137.187   1.6898  188.409   3.2718  186.403   6.2915  190.584   6.8168  136.434   2.3057  137.941   2.4709 -1.507278 3.379570 
1 1 1   24    6    4 o  155.020   1.9196  241.307   4.1922  252.509   8.1285  229.377   8.6569  158.761   2.5600  151.280   2.8612 7.480927 3.839287 
1 1 1   24    6    5 o   48.733   1.5408   23.818   1.0316   16.042   1.9016   33.039   2.2548   40.019   2.3758   57.447   1.9625 -17.42809 3.081576 
1 1 1   24    6    6 o   82.317   1.8158   67.554   2.1020   73.986   4.5742   62.085   3.8891   85.917   2.6620   78.717   2.4703 7.200348 3.631637 
1 1 1   24    6    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    6    8 o   79.082   1.3605   62.782   1.5151   59.606   3.1365   65.750   2.9307   77.136   2.0331   81.029   1.8084 -3.893127 2.721015 
1 1 1   24    6    9 o   73.106   1.4715   53.562   1.5205   50.832   3.0075   56.353   3.0751   71.220   2.1114   74.992   2.0503 -3.772202 2.943065 
1 1 1   24    6   10 o   15.932   3.1684   2.4047   0.8679   4.3930   1.6527   0.2058   1.8278   20.500   4.1759   11.365   4.7663 9.135336 6.336862 
1 1 1   24    6   11 o   57.011   1.3237   31.950   1.0319   36.812   2.5252   28.591   1.7449   60.594   2.0837   53.428   1.6329 7.166000 2.647311 
1 1 1   24    6   12 o   18.145   3.1574   3.2401   0.9530   0.5100   1.9261   5.9136   1.8862   12.100   4.9676   24.190   3.8987 -12.08993 6.314853 
1 1 1   24    6   13 o   75.344   1.4978   56.640   1.5880   63.692   3.4406   50.596   2.9491   79.670   2.1593   71.017   2.0763 8.652206 2.995631 
1 1 1   24    6   14 o   47.813   1.5686   22.955   1.0606   23.488   2.1350   22.429   2.1074   48.366   2.2072   47.260   2.2296 1.105740 3.137293 
1 1 1   24    6   15 o   98.780   1.4890   97.675   2.0440  100.761   4.6264   95.232   3.6618  100.132   2.3102   97.427   1.8793 2.705101 2.977988 
1 1 1   24    6   16 o   59.360   1.4776   35.172   1.2332   39.709   2.6911   31.334   2.2764   62.864   2.1404   55.856   2.0377 7.008324 2.955255 
1 1 1   24    6   17 o   53.722   1.5870   28.923   1.2017   31.589   2.5651   26.573   2.2610   56.037   2.2888   51.407   2.1991 4.630009 3.174040 
1 1 1   24    6   18 o   84.222   1.5080   71.332   1.7954   74.287   3.6250   68.432   3.5574   85.955   2.1086   82.488   2.1563 3.467216 3.015949 
1 1 1   24    6   19 o   27.608   2.3089   7.7933   0.8900   9.3051   1.7971   6.3099   1.7633   30.316   2.9640   24.899   3.5409 5.416849 4.617705 
1 1 1   24    6   20 o   35.015   2.1916   12.314   1.0733   10.823   1.9261   14.190   2.4238   32.672   2.9477   37.357   3.2441 -4.684708 4.383251 
1 1 1   24    6   21 f   56.586   1.5637   32.320   1.2509   31.927   2.5283   32.704   2.4760   56.237   2.2478   56.935   2.1744 -0.6976204 3.127448 
1 1 1   24    6   22 o   10.270   2.7086  -1.2511   0.7156  -4.2639   1.2902   2.5006   1.6067   5.1589   2.6065   15.381   4.7490 -10.22189 5.417246 
1 1 1   24    6   23 o   47.723   1.7976   23.235   1.2029   27.368   2.4607   19.283   2.3531   51.941   2.3687   43.504   2.7045 8.436428 3.595159 
1 1 1   24    6   24 o   20.960   3.4927   4.8013   1.0365   3.0228   1.8924   6.9550   2.2917   16.675   5.1550   25.245   4.7140 -8.570450 6.985412 
1 1 1   24    6   25 o   39.900   1.8687   16.147   1.0301   15.237   1.8033   17.360   2.4023   38.697   2.3300   41.103   2.9223 -2.405357 3.737478 
1 1 1   24    6   26 o   63.894   1.6591   41.829   1.4834   44.326   2.8047   39.027   3.1488   66.040   2.1235   61.748   2.5497 4.292011 3.318161 
1 1 1   24    6   27 o   54.139   2.0426   30.267   1.5583   32.069   3.3239   28.677   2.9338   55.585   2.9899   52.692   2.7839 2.893204 4.085266 
1 1 1   24    6   28 o   47.474   1.9036   23.108   1.2668   20.208   2.2979   26.671   2.8232   44.240   2.5970   50.707   2.7838 -6.466442 3.807111 
1 1 1   24    6   29 o   48.066   1.8385   23.997   1.2419   26.063   2.4269   21.833   2.5436   50.305   2.4122   45.827   2.7752 4.477852 3.676991 
1 1 1   24    6   30 o   29.289   2.8458   9.3965   1.1735   9.0870   2.2088   9.7474   2.5037   28.904   3.8209   29.675   4.2185 -0.7712040 5.691662 
1 1 1   24    6   31 o   15.662   3.7828   2.9324   0.9893   2.5498   1.7480   3.4314   2.2794   14.726   4.9844   16.598   5.6915 -1.871516 7.565537 
1 1 1   24    6   32 o   29.693   2.9393   9.9142   1.2300   10.672   2.6266   9.2467   2.3132   30.652   4.2844   28.734   4.0252 1.917957 5.878637 
1 1 1   24    6   33 o   48.194   1.9406   24.635   1.3221   25.749   2.6911   23.559   2.5989   49.279   2.7305   47.109   2.7584 2.170067 3.881277 
1 1 1   24    7    0 o  121.542   1.6122  148.044   2.7672  142.556   5.6218  153.363   5.4497  119.316   2.3558  123.767   2.2016 -4.450653 3.224427 
1 1 1   24    7    1 o  162.195   2.6346   0.0000   0.0000  ?   ?   263.528   8.5463  ?   ?   162.195   2.6346      ?      ? 
1 1 1   24    7    2 o   45.840   1.6078   21.369   1.0141   18.272   2.2057   24.005   1.8770   42.709   2.5822   48.971   1.9164 -6.262085 3.215687 
1 1 1   24    7    3 o  114.099   2.0974   0.0000   0.0000  ?   ?   130.342   4.7862  ?   ?   114.099   2.0974      ?      ? 
1 1 1   24    7    4 o   92.863   1.4491   86.400   1.8991   84.569   3.9137   88.126   3.6895   91.902   2.1293   93.824   1.9662 -1.921989 2.898234 
1 1 1   24    7    5 o  112.886   1.6308  127.608   2.6002  128.701   5.3699  126.582   5.0411  113.349   2.3687  112.422   2.2421 0.9272690 3.261547 
1 1 1   24    7    6 f  142.495   1.9088  203.189   3.8353  211.701   8.1162  195.563   7.2714  145.307   2.7928  139.683   2.6028 5.623611 3.817633 
1 1 1   24    7    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    7    8 o   29.223   2.3181   8.5673   0.9520   7.1670   1.8094   10.122   2.0091   26.702   3.3882   31.743   3.1646 -5.041670 4.636189 
1 1 1   24    7    9 o   96.245   1.3742   92.481   1.8617  106.823   3.9629   79.774   3.5113  103.260   1.9189   89.230   1.9675 14.03027 2.748332 
1 1 1   24    7   10 o   13.722   3.5705   1.4293   0.9357   0.6820   1.9139   2.1443   1.8309   12.372   4.9972   15.073   5.1012 -2.700452 7.141034 
1 1 1   24    7   11 o  106.485   1.9170   0.0000   0.0000  ?   ?   113.652   4.0827  ?   ?   106.485   1.9170      ?      ? 
1 1 1   24    7   12 f   58.788   1.4094   34.328   1.1583   38.597   2.6143   30.932   2.0797   62.029   2.1073   55.548   1.8720 6.481052 2.818737 
1 1 1   24    7   13 o   84.210   1.2950   71.217   1.5383   65.633   3.0843   76.772   3.0689   80.903   1.9062   87.518   1.7533 -6.614914 2.589906 
1 1 1   24    7   14 f   49.493   1.3965   24.071   0.9535   28.788   2.2886   20.702   1.6343   53.549   2.1370   45.436   1.7985 8.112457 2.793039 
1 1 1   24    7   15 o   71.981   1.3787   51.966   1.3985   52.676   2.9522   51.327   2.6573   72.435   2.0378   71.526   1.8576 0.9095383 2.757390 
1 1 1   24    7   16 o   47.099   1.4951   22.436   0.9866   25.353   1.9415   19.421   2.0060   50.251   1.9318   43.946   2.2823 6.304726 2.990144 
1 1 1   24    7   17 o   24.603   2.6496   6.3299   0.8504   5.7293   2.0091   6.7707   1.4746   23.306   4.4697   25.901   2.8465 -2.595263 5.299193 
1 1 1   24    7   18 o   22.403   3.1947   5.3206   0.9773   5.6433   1.9937   5.0104   1.9169   23.098   4.4755   21.709   4.5600 1.389360 6.389381 
1 1 1   24    7   19 o   46.856   1.5211   21.965   1.0016   19.925   1.8432   24.392   2.1934   44.500   2.0710   49.212   2.2285 -4.712082 3.042253 
1 1 1   24    7   20 o   52.797   1.6245   27.947   1.2045   25.584   2.2118   30.772   2.6450   50.381   2.1951   55.213   2.3953 -4.831871 3.248961 
1 1 1   24    7   21 o   13.691   3.5673   1.4293   0.9534   2.5774   1.9507   0.3318   1.8647   15.903   5.2655   11.479   4.8141 4.424117 7.134513 
1 1 1   24    7   22 o   35.815   2.0658   13.083   1.0377   13.176   1.9384   12.976   2.2333   36.003   2.6920   35.627   3.1343 0.3762741 4.131695 
1 1 1   24    7   23 o   15.833   3.9676   2.4680   1.1182   2.8570   2.2211   2.0736   2.2518   16.566   5.6185   15.099   5.6036 1.467119 7.935226 
1 1 1   24    7   24 o   31.717   2.7067   10.382   1.1916   9.5693   2.1012   11.446   2.7525   30.417   3.4541   33.017   4.1683 -2.600639 5.413433 
1 1 1   24    7   25 o   19.011   3.4492   4.0275   0.9167   3.9444   2.1565   4.0888   1.5944   18.706   5.4398   19.317   4.2421 -0.6117592 6.898354 
1 1 1   24    7   26 o   73.097   1.6471   54.400   1.6834   55.692   3.7110   53.327   3.0812   73.771   2.5152   72.423   2.1272 1.348000 3.294145 
1 1 1   24    7   27 o   30.949   2.3448   10.057   1.0188   8.5186   1.9999   11.655   2.0767   28.442   3.5157   33.455   3.1037 -5.013006 4.689629 
1 1 1   24    7   28 o   30.567   2.2585   9.7897   0.9748   9.0102   1.8801   10.629   2.0244   29.299   3.2084   31.836   3.1795 -2.537033 4.516989 
1 1 1   24    7   29 o   52.854   1.6687   28.219   1.2238   34.299   2.8785   23.722   2.1289   57.622   2.4977   48.086   2.2136 9.536011 3.337495 
1 1 1   24    7   30 o   46.059   2.0234   22.269   1.3079   26.447   2.7310   18.429   2.5098   50.316   2.7139   41.803   3.0020 8.513271 4.046855 
1 1 1   24    7   31 o   11.053   3.6769  -1.5496   1.4124  -0.7096   2.2733  -2.9276   3.7294   10.488   4.7961   11.618   5.5747 -1.129637 7.353876 
1 1 1   24    7   32 o   36.110   2.5720   14.499   1.2848   12.199   2.6849   16.610   2.4637   32.906   4.0796   39.314   3.1334 -6.407990 5.144079 
1 1 1   24    7   33 o   13.745   4.3711   1.1346   1.4424   1.9507   4.9797   0.8018   2.0306   15.837   7.1981   11.653   4.9611 4.184178 8.742167 
1 1 1   24    8    0 o   74.955   1.4626   56.244   1.5496   53.668   3.0659   58.878   3.1334   73.218   2.0937   76.691   2.0429 -3.473747 2.925199 
1 1 1   24    8    1 o   55.310   1.4441   30.715   1.1249   28.115   2.2825   33.242   2.2180   52.991   2.1536   57.628   1.9244 -4.636665 2.888160 
1 1 1   24    8    2 o  171.901   2.7208   0.0000   0.0000  ?   ?   296.091   9.3542  ?   ?   171.901   2.7208      ?      ? 
1 1 1   24    8    3 o  140.062   2.3337   0.0000   0.0000  ?   ?   196.476   6.5372  ?   ?   140.062   2.3337      ?      ? 
1 1 1   24    8    4 o   33.484   2.2204   11.295   1.0446   10.233   2.1443   12.303   2.0367   31.935   3.3572   35.032   2.9070 -3.096851 4.440854 
1 1 1   24    8    5 o   65.568   1.7764   43.086   1.6370   50.590   3.4130   36.170   3.1457   71.060   2.4015   60.075   2.6182 10.98547 3.552722 
1 1 1   24    8    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    8    7 o  143.788   2.5676  204.540   5.1102  237.296   12.064  180.468   8.8658  153.546   3.9284  134.029   3.3074 19.51607 5.135286 
1 1 1   24    8    8 o  141.314   1.7693  200.244   3.5351  206.315   7.1762  194.350   6.9673  143.425   2.5017  139.204   2.5026 4.221268 3.538561 
1 1 1   24    8    9 f   82.308   1.3670   67.879   1.5871   67.793   3.3085   67.959   3.0505   82.251   2.0112   82.365   1.8518 -0.1135254 2.733918 
1 1 1   24    8   10 o   47.098   1.4886   22.279   0.9653   21.922   2.2149   22.555   1.7111   46.747   2.3690   47.448   1.8031 -0.7013817 2.977184 
1 1 1   24    8   11 f   47.606   1.6269   22.781   1.0926   24.035   2.1504   21.486   2.2211   48.948   2.1966   46.264   2.4004 2.683338 3.253775 
1 1 1   24    8   12 o  148.498   1.7349  221.448   3.6430  217.089   7.2161  225.893   7.3574  147.022   2.4541  149.974   2.4529 -2.952011 3.469783 
1 1 1   24    8   13 o   12.928   3.1995   1.0878   0.8122   2.7648   1.6865  -0.4700   1.5667   16.350   4.8286   9.5059   4.1989 6.843818 6.398936 
1 1 1   24    8   14 o   21.707   2.7614   4.8297   0.8244   3.8523   1.5299   5.9720   1.7879   19.122   4.1181   24.293   3.6799 -5.171021 5.522726 
1 1 1   24    8   15 o   57.734   1.4755   33.433   1.2027   30.551   2.3224   36.529   2.4945   55.154   2.1054   60.314   2.0679 -5.159809 2.951096 
1 1 1   24    8   16 o   56.699   1.4153   32.267   1.1317   32.824   2.3777   31.761   2.1596   57.156   2.0800   56.243   1.9199 0.9131699 2.830657 
1 1 1   24    8   17 o   91.816   1.4088   84.507   1.8200   87.727   3.9076   81.700   3.4068   93.429   2.0912   90.203   1.8884 3.225014 2.817679 
1 1 1   24    8   18 o   19.113   3.5157   3.9025   0.9639   4.5035   1.9814   3.3331   1.8770   20.503   4.8932   17.723   5.0497 2.779581 7.031496 
1 1 1   24    8   19 o   85.418   1.4594   72.814   1.7475   81.927   3.8891   65.378   3.1734   90.207   2.1557   80.628   1.9679 9.578575 2.918839 
1 1 1   24    8   20 o   14.307   3.5147   1.5546   0.9780   2.9706   1.5913  -0.7035   2.5375   16.672   4.6174   11.941   5.3002 4.731135 7.029350 
1 1 1   24    8   21 o   53.900   1.7360   29.309   1.3190   27.470   2.4852   31.390   2.8109   52.122   2.3841   55.679   2.5242 -3.557682 3.472072 
1 1 1   24    8   22 o   21.470   3.1612   4.9622   0.9241   5.3391   1.6497   4.4820   2.1012   22.764   3.6234   20.176   5.1810 2.588160 6.322385 
1 1 1   24    8   23 o   46.304   1.7738   21.815   1.1612   21.335   2.3316   22.290   2.3132   45.785   2.5463   46.823   2.4702 -1.037987 3.547599 
1 1 1   24    8   24 o   28.922   2.2475   8.8633   0.8786   6.4973   1.8524   10.998   1.6712   24.991   3.7061   32.853   2.5434 -7.861383 4.494943 
1 1 1   24    8   25 o   47.330   1.7184   22.947   1.1312   21.759   2.4760   23.946   2.0828   46.096   2.6857   48.564   2.1444 -2.468361 3.436796 
1 1 1   24    8   26 o   20.208   2.9613   4.5335   0.8436   2.5221   1.6497   6.6386   1.7265   15.203   4.8328   25.213   3.4237 -10.01057 5.922657 
1 1 1   24    8   27 o   59.702   1.6470   36.492   1.3900   37.177   2.7556   35.795   2.8047   60.293   2.2852   59.110   2.3725 1.182625 3.294017 
1 1 1   24    8   28 o   42.570   2.0523   18.837   1.1923   18.948   2.8109   18.755   2.0705   42.430   3.3124   42.710   2.4239 -0.2803154 4.104517 
1 1 1   24    8   29 o   56.352   1.9803   33.197   1.5638   31.884   3.3331   34.357   2.9460   55.108   3.0242   57.596   2.5575 -2.488472 3.960633 
1 1 1   24    8   30 o   32.262   2.6850   11.361   1.1492   11.084   2.8293   11.551   1.9354   31.394   4.5061   33.130   2.9208 -1.736084 5.369913 
1 1 1   24    8   31 o   14.066   3.8787   1.9132   1.1610   2.9952   2.2548   0.7649   2.3931   15.751   5.6348   12.381   5.3317 3.369891 7.757423 
1 1 1   24    8   32 o   31.253   2.4004   10.537   1.0511   9.1085   1.9016   12.303   2.3501   28.994   3.2792   33.513   3.5062 -4.518999 4.800730 
1 1 1   24    8   33 o   31.455   4.1732   13.113   1.7029   10.758   3.9905   14.865   2.9706   26.823   7.2611   36.088   4.1158 -9.264536 8.346473 
1 1 1   24    9    0 o  168.822   2.5321   0.0000   0.0000  ?   ?   285.493   8.5494  ?   ?   168.822   2.5321      ?      ? 
1 1 1   24    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    9    2 o   53.185   1.4994   28.450   1.1197   24.413   2.2303   32.520   2.2487   49.374   2.2585   56.995   1.9727 -7.621010 2.998767 
1 1 1   24    9    3 o  164.994   3.8327   0.0000   0.0000  ?   ?   273.408   12.647  ?   ?   164.994   3.8327      ?      ? 
1 1 1   24    9    4 o   31.167   2.3233   9.6444   1.0128   11.044   2.2856   8.5309   1.8186   33.171   3.4452   29.163   3.1180 4.007261 4.646610 
1 1 1   24    9    5 f   98.820   2.9688   0.0000   0.0000  ?   ?    97.951   5.8675  ?   ?    98.820   2.9688      ?      ? 
1 1 1   24    9    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    9    7 o  144.757   2.3026   0.0000   0.0000  ?   ?   210.045   6.6662  ?   ?   144.757   2.3026      ?      ? 
1 1 1   24    9    8 o   89.184   1.4054   79.337   1.7649   87.070   3.8031   72.640   3.2932   93.216   2.0400   85.151   1.9337 8.064682 2.810823 
1 1 1   24    9    9 o   86.843   1.4789   75.584   1.8160   74.960   3.5819   76.225   3.6833   86.481   2.0709   87.205   2.1119 -0.7231064 2.957846 
1 1 1   24    9   10 o   60.405   1.3026   35.705   1.0804   43.066   2.6358   30.591   1.8309   65.546   2.0106   55.264   1.6565 10.28209 2.605125 
1 1 1   24    9   11 o   96.619   1.4989   93.145   2.0384  104.982   4.4052   82.950   3.7939  102.297   2.1532   90.940   2.0859 11.35689 2.997872 
1 1 1   24    9   12 o   43.867   1.5360   19.215   0.9484   21.989   2.0398   16.804   1.7725   46.812   2.1787   40.922   2.1657 5.889282 3.072026 
1 1 1   24    9   13 o  123.937   1.5832  154.435   2.7699  145.825   5.5941  162.880   5.4866  120.492   2.3214  127.382   2.1536 -6.890671 3.166496 
1 1 1   24    9   14 o   53.823   1.5855   29.135   1.2021   32.864   2.4576   25.565   2.3531   57.208   2.1480   50.438   2.3327 6.770065 3.171012 
1 1 1   24    9   15 o   16.793   3.4432   2.9281   0.8497   3.0198   1.9937   2.8600   1.4807   17.122   5.2909   16.465   4.4078 0.6569004 6.886387 
1 1 1   24    9   16 o  119.524   1.6211  142.895   2.7209  156.051   5.9720  131.884   4.9981  124.516   2.3981  114.533   2.1820 9.983429 3.242179 
1 1 1   24    9   17 o   10.415   3.0384   0.2145   0.7278  -0.4116   1.3025   1.0076   1.6497   8.6198   3.8153   12.210   4.7298 -3.590453 6.076796 
1 1 1   24    9   18 o   18.889   2.9590   3.8537   0.8284   5.9566   1.6005   1.5974   1.7172   24.227   3.3031   13.552   4.9105 10.67559 5.918048 
1 1 1   24    9   19 o   29.557   2.6213   8.9952   1.0772   11.068   2.1903   6.9888   2.1197   32.998   3.3189   26.116   4.0582 6.882015 5.242573 
1 1 1   24    9   20 o  106.260   1.6141  114.030   2.4168  112.392   5.0565  115.529   4.6295  105.479   2.3969  107.041   2.1625 -1.562210 3.228256 
1 1 1   24    9   21 o   13.283   3.2113   1.5910   0.7633   2.5436   1.5421   0.6574   1.5114   15.491   4.6268   11.076   4.4544 4.414652 6.422550 
1 1 1   24    9   22 o   15.400   3.2940   2.2246   0.9190  -0.0307   1.9937   4.1533   1.7050   11.236   4.8528   19.565   4.4555 -8.329063 6.587940 
1 1 1   24    9   23 o   32.775   2.2976   11.123   1.0527   13.228   2.1350   9.0747   2.0767   35.930   2.9711   29.620   3.5055 6.309887 4.595169 
1 1 1   24    9   24 o   19.389   3.7116   4.1790   1.0506   5.2101   2.2364   3.2655   1.9814   21.553   5.2331   17.225   5.2649 4.328630 7.423246 
1 1 1   24    9   25 o   39.218   2.2334   15.848   1.2318   16.795   2.6634   15.034   2.2917   40.240   3.3094   38.195   3.0000 2.045002 4.466766 
1 1 1   24    9   26 o   16.889   3.2708   2.9122   0.9835   5.6310   1.9046   0.0092   2.0337   22.594   4.3710   11.185   4.8668 11.40889 6.541509 
1 1 1   24    9   27 o   37.987   2.5181   15.489   1.3117   11.400   2.6296   19.559   2.6173   32.612   4.0316   43.361   3.0181 -10.74890 5.036139 
1 1 1   24    9   28 o   32.823   2.6841   11.701   1.2088   14.067   2.3347   9.1607   2.5068   36.635   3.1865   29.011   4.3203 7.623577 5.368274 
1 1 1   24    9   29 f   46.033   2.4144   22.490   1.5617   26.619   3.3393   18.862   2.9338   50.051   3.3358   42.014   3.4914 8.036877 4.828810 
1 1 1   24    9   30 o   23.856   2.7452   6.3087   0.8908   7.8643   1.8616   4.8814   1.7080   27.061   3.4397   20.651   4.2794 6.409637 5.490415 
1 1 1   24    9   31 o   18.132   3.7059   4.0640   1.0051   3.7509   2.3009   4.3069   1.7848   17.274   5.7186   18.990   4.7151 -1.716423 7.411834 
1 1 1   24    9   32 o   35.015   2.4317   13.657   1.1585   16.865   2.2456   10.239   2.3931   39.842   2.8181   30.189   3.9636 9.653913 4.863311 
1 1 1   24    9   33 o   19.939   4.7453   5.7277   1.8918   1.8586   5.3576   7.8397   2.9245   15.832   7.2912   24.045   6.0756 -8.212625 9.490700 
1 1 1   24   10    0 o   77.248   1.9924   0.0000   0.0000  ?   ?    59.738   3.0781  ?   ?    77.248   1.9924      ?      ? 
1 1 1   24   10    1 o   87.691   2.0319   0.0000   0.0000  ?   ?    76.987   3.5635  ?   ?    87.691   2.0319      ?      ? 
1 1 1   24   10    2 o   45.943   1.8810   20.886   1.1990   18.874   2.1012   23.559   2.7924   43.407   2.4204   48.478   2.8801 -5.071304 3.762084 
1 1 1   24   10    3 o  145.124   2.7190   0.0000   0.0000  ?   ?   211.095   7.8920  ?   ?   145.124   2.7190      ?      ? 
1 1 1   24   10    4 f  111.020   2.4655   0.0000   0.0000  ?   ?   123.507   5.4743  ?   ?   111.020   2.4655      ?      ? 
1 1 1   24   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   10    6 o   55.936   1.4741   31.345   1.1657   30.029   2.3040   32.692   2.3593   54.747   2.1042   57.125   2.0650 -2.378319 2.948250 
1 1 1   24   10    7 o   67.918   1.8409   0.0000   0.0000  ?   ?    46.203   2.5006  ?   ?    67.918   1.8409      ?      ? 
1 1 1   24   10    8 o   67.538   1.7353   0.0000   0.0000  ?   ?    45.684   2.3439  ?   ?    67.538   1.7353      ?      ? 
1 1 1   24   10    9 o  114.864   2.0834   0.0000   0.0000  ?   ?   132.253   4.7862  ?   ?   114.864   2.0834      ?      ? 
1 1 1   24   10   10 o   28.507   1.9381   8.1340   0.7761   9.6829   1.6620   6.7768   1.4561   31.046   2.6766   25.967   2.8038 5.079233 3.876235 
1 1 1   24   10   11 o  141.678   1.7611  198.943   3.4798  173.390   6.1716  231.976   7.9780  131.421   2.3481  151.936   2.6254 -20.51566 3.522251 
1 1 1   24   10   12 o   72.363   1.4364   52.566   1.4684   49.831   2.9399   55.296   2.9338   70.475   2.0858   74.252   1.9755 -3.776611 2.872847 
1 1 1   24   10   13 o   70.241   1.4451   49.303   1.4192   51.920   3.1580   47.167   2.5774   71.907   2.1959   68.575   1.8793 3.332260 2.890246 
1 1 1   24   10   14 o   15.923   2.6793   2.3281   0.7128   5.0534   1.5974   0.1321   1.2872   22.347   3.5742   9.4988   3.9925 12.84821 5.358583 
1 1 1   24   10   15 o   12.293   3.2201   0.3717   0.8909  -1.8555   1.7756   2.6143   1.7879   8.5827   4.0298   16.004   5.0235 -7.421245 6.440121 
1 1 1   24   10   16 o   71.899   1.6531   51.937   1.6785   48.498   3.2287   55.662   3.4959   69.426   2.3252   74.373   2.3503 -4.946220 3.306148 
1 1 1   24   10   17 o   67.059   1.5494   44.635   1.4515   53.069   3.3024   38.022   2.5897   72.621   2.2737   61.497   2.1055 11.12414 3.098876 
1 1 1   24   10   18 o   21.756   2.7813   4.9568   0.8292   5.6893   1.6312   4.1994   1.6865   23.657   3.4477   19.856   4.3653 3.800920 5.562629 
1 1 1   24   10   19 o   84.973   1.5836   73.442   1.8749   81.727   3.5758   64.309   3.9414   90.129   1.9837   79.817   2.4690 10.31183 3.167186 
1 1 1   24   10   20 o   27.142   2.2714   7.3421   0.8537   9.1668   2.0275   6.0150   1.4746   29.963   3.3833   24.321   3.0314 5.642412 4.542741 
1 1 1   24   10   21 o   26.009   2.7379   7.2910   0.9351   9.3112   1.8094   5.1302   1.9354   30.227   2.9930   21.790   4.5855 8.437635 5.475798 
1 1 1   24   10   22 o   15.254   3.6656   2.2252   0.9623   1.2104   1.7480   3.4683   2.1412   12.647   4.8749   17.862   5.4757 -5.215522 7.331300 
1 1 1   24   10   23 o   29.862   2.2627   9.1723   0.9551   8.7552   1.8801   9.6031   1.9415   29.166   3.2230   30.558   3.1767 -1.392006 4.525387 
1 1 1   24   10   24 o   83.869   1.5675   71.448   1.8578   74.269   3.7018   68.607   3.7294   85.561   2.1632   82.176   2.2691 3.384819 3.135052 
1 1 1   24   10   25 o   40.769   1.6209   16.838   0.9301   18.712   2.0122   15.228   1.7295   42.849   2.3479   38.689   2.2352 4.160011 3.241714 
1 1 1   24   10   26 o   28.869   2.3977   8.6605   0.9710   9.5877   2.1473   7.8950   1.7725   30.207   3.5544   27.531   3.2192 2.676111 4.795478 
1 1 1   24   10   27 o   45.938   1.8832   21.598   1.1827   23.071   2.8324   20.542   2.0306   47.073   3.0085   44.804   2.2661 2.269398 3.766456 
1 1 1   24   10   28 o   35.369   2.2118   13.192   1.0904   14.586   2.0828   11.661   2.2886   37.512   2.7762   33.227   3.4440 4.285114 4.423598 
1 1 1   24   10   29 o   52.435   1.7897   28.614   1.3076   29.700   2.4177   27.335   2.8477   53.718   2.2503   51.151   2.7837 2.567261 3.579485 
1 1 1   24   10   30 o   17.303   4.0756   3.4942   1.2968   4.8937   2.0767   1.1674   3.4529   20.111   5.1425   14.494   6.3242 5.616714 8.151110 
1 1 1   24   10   31 o   35.959   2.3914   13.785   1.1738   15.044   2.8293   12.893   2.0060   36.982   3.8253   34.937   2.8709 2.044743 4.782763 
1 1 1   24   10   32 o   24.778   3.6138   7.5299   1.1874   7.2530   2.8907   7.7230   2.0152   23.250   6.1291   26.307   3.8303 -3.056892 7.227528 
1 1 1   24   10   33 o   12.601   3.9074   0.0047   1.4784  -3.0075   3.2625   2.5006   2.7034   10.508   5.0810   14.694   5.9374 -4.186297 7.814716 
1 1 1   24   11    0 o   59.583   1.4279   36.089   1.1765   27.673   2.3685   44.397   2.3378   52.566   2.2529   66.601   1.7551 -14.03502 2.855852 
1 1 1   24   11    1 o  132.496   3.1718   0.0000   0.0000  ?   ?   176.084   8.4050  ?   ?   132.496   3.1718      ?      ? 
1 1 1   24   11    2 o  130.640   2.3562   0.0000   0.0000  ?   ?   170.966   6.1563  ?   ?   130.640   2.3562      ?      ? 
1 1 1   24   11    3 o   45.634   2.4341   20.998   1.5606   18.269   3.1242   23.722   3.1181   42.646   3.6629   48.621   3.2065 -5.974861 4.868133 
1 1 1   24   11    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   11    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   11    6 o  168.247   3.0218   0.0000   0.0000  ?   ?   284.261   10.168  ?   ?   168.247   3.0218      ?      ? 
1 1 1   24   11    7 o  104.729   1.4380  109.734   2.1260  104.801   4.0673  115.135   4.4544  102.272   1.9885  107.187   2.0779 -4.914246 2.876037 
1 1 1   24   11    8 o   71.383   1.3347   50.856   1.3370   53.757   2.9276   48.418   2.4607   73.242   1.9986   69.525   1.7696 3.716423 2.669450 
1 1 1   24   11    9 o   91.756   1.8933   0.0000   0.0000  ?   ?    84.369   3.4744  ?   ?    91.756   1.8933      ?      ? 
1 1 1   24   11   10 o  161.711   1.9380  262.917   4.4279  265.900   8.6753  259.808   9.0440  162.670   2.6665  160.752   2.8130 1.917969 3.876009 
1 1 1   24   11   11 o  164.526   1.8878  271.731   4.3843  282.277   9.1761  262.081   8.3958  167.557   2.7382  161.495   2.5994 6.062042 3.775515 
1 1 1   24   11   12 o   30.749   2.0463   9.8930   0.8275   7.6216   1.9169   11.618   1.4561   27.475   3.4885   34.024   2.1399 -6.549059 4.092543 
1 1 1   24   11   13 o   55.840   1.3305   31.241   1.0484   28.161   2.0214   34.560   2.1780   52.982   1.9076   58.698   1.8553 -5.716694 2.661028 
1 1 1   24   11   14 o   50.838   1.5736   25.969   1.1312   25.273   2.2456   26.674   2.2794   50.151   2.2389   51.525   2.2120 -1.374100 3.147267 
1 1 1   24   11   15 o   57.524   1.4541   33.404   1.1725   39.128   2.3777   27.835   2.3132   62.429   1.9044   52.620   2.1980 9.808338 2.908243 
1 1 1   24   11   16 o  131.757   1.8116  174.651   3.3637  198.328   7.0318  152.939   6.4481  140.326   2.5055  123.187   2.6172 17.13909 3.623178 
1 1 1   24   11   17 o   12.178   3.6060  -0.0337   1.1041   1.2595   1.9599  -1.7019   2.5283   13.370   5.1604   10.986   5.0381 2.384069 7.211926 
1 1 1   24   11   18 o   52.120   1.5796   27.428   1.1600   25.550   2.3685   29.230   2.2733   50.347   2.3522   53.893   2.1091 -3.545765 3.159251 
1 1 1   24   11   19 o   89.552   1.5537   80.336   1.9550   94.734   4.2394   68.014   3.6280   96.957   2.1862   82.147   2.2083 14.81010 3.107398 
1 1 1   24   11   20 o   60.201   1.4192   36.346   1.2001   34.016   2.2118   39.110   2.6235   58.125   1.9027   62.277   2.1063 -4.152153 2.838424 
1 1 1   24   11   21 o   32.700   2.0346   10.777   0.9288   12.177   2.1105   9.6768   1.6589   34.539   3.0552   30.860   2.6877 3.678717 4.069147 
1 1 1   24   11   22 o   44.646   1.7247   20.285   1.0844   19.046   2.2303   21.458   2.1105   43.277   2.5768   46.015   2.2932 -2.737911 3.449439 
1 1 1   24   11   23 o   36.575   2.2481   13.482   1.1407   17.664   2.6604   10.343   1.9968   41.429   3.2107   31.720   3.1475 9.709110 4.496198 
1 1 1   24   11   24 o   58.316   1.7284   34.351   1.4120   30.711   2.5559   38.845   3.1549   54.946   2.3258   61.687   2.5572 -6.740940 3.456726 
1 1 1   24   11   25 o   11.068   3.5795  -1.2580   1.2302  -0.2519   1.9968  -2.8723   3.2041   10.801   4.7595   11.335   5.3476 -0.5343733 7.158928 
1 1 1   24   11   26 o   30.154   2.8556   9.7487   1.2044   9.0808   2.5498   10.346   2.2825   28.993   4.3972   31.314   3.6445 -2.320953 5.711174 
1 1 1   24   11   27 o   20.642   3.2012   4.7489   0.8953   5.6494   2.0675   4.0612   1.5790   22.252   4.7829   19.032   4.2559 3.219938 6.402313 
1 1 1   24   11   28 o   68.340   1.5994   47.890   1.5412   48.390   2.9645   47.349   3.2102   68.789   2.1548   67.892   2.3642 0.8972168 3.198844 
1 1 1   24   11   29 o   17.643   3.7306   3.7328   1.0195   2.9307   2.5160   4.2793   1.7142   16.059   5.9305   19.226   4.5275 -3.167356 7.461156 
1 1 1   24   11   30 o   18.909   3.7572   4.2280   1.2080   7.4557   2.5068   1.2257   2.3316   24.829   5.2139   12.989   5.4114 11.84054 7.514467 
1 1 1   24   11   31 o   20.195   4.0163   5.1984   1.2613   3.3761   2.5743   6.9489   2.4730   16.579   6.0118   23.811   5.3273 -7.231903 8.032516 
1 1 1   24   11   32 o   23.132   2.9344   6.3058   0.9133   9.8396   1.9507   3.1949   1.7172   30.140   3.2361   16.124   4.8959 14.01563 5.868744 
1 1 1   24   11   33 o   12.145   3.8944  -0.5291   1.3887  -6.1809   5.5757   1.3455   1.8493   12.214   6.0560   12.077   4.8981 0.1370764 7.788869 
1 1 1   24   12    0 o   38.136   2.4894   14.592   1.3237   18.533   2.8324   11.133   2.4852   42.978   3.2952   33.294   3.7323 9.683891 4.978790 
1 1 1   24   12    1 o  162.278   2.7610   0.0000   0.0000  ?   ?   263.992   8.9610  ?   ?   162.278   2.7610      ?      ? 
1 1 1   24   12    2 o   37.145   4.0690   0.0000   0.0000  ?   ?    13.876   3.0228  ?   ?    37.145   4.0690      ?      ? 
1 1 1   24   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   12    5 o  161.866   2.6912   0.0000   0.0000  ?   ?   262.865   8.7122  ?   ?   161.866   2.6912      ?      ? 
1 1 1   24   12    6 o  133.503   2.2021   0.0000   0.0000  ?   ?   178.652   5.8798  ?   ?   133.503   2.2021      ?      ? 
1 1 1   24   12    7 o  108.303   2.0962   0.0000   0.0000  ?   ?   117.562   4.5404  ?   ?   108.303   2.0962      ?      ? 
1 1 1   24   12    8 o   51.402   1.4248   26.471   1.0336   23.928   2.0091   29.166   2.1289   48.858   2.0560   53.946   1.9732 -5.088116 2.849676 
1 1 1   24   12    9 o   51.886   1.4849   26.755   1.0806   30.935   2.3992   23.329   1.9661   55.536   2.1601   48.235   2.0380 7.300533 2.969736 
1 1 1   24   12   10 o   22.046   2.3350   5.0406   0.6833   4.4667   1.5391   5.4989   1.2288   20.699   3.8614   23.393   2.6265 -2.693518 4.669972 
1 1 1   24   12   11 o  108.278   1.4540  117.209   2.2187  108.942   4.1687  126.616   4.7432  104.220   2.0000  112.336   2.1111 -8.116821 2.908052 
1 1 1   24   12   12 o   97.652   1.4168   95.517   1.9514   91.847   3.7079   99.594   4.1195   95.686   1.9375   99.618   2.0677 -3.932304 2.833600 
1 1 1   24   12   13 o   52.424   1.5328   27.494   1.1243   28.864   2.4914   26.367   2.0490   53.593   2.3243   51.255   1.9988 2.338226 3.065608 
1 1 1   24   12   14 o   82.904   1.4449   68.880   1.6859   79.918   3.5543   58.921   3.2072   89.218   1.9919   76.590   2.0937 12.62766 2.889891 
1 1 1   24   12   15 o   16.279   3.6469   2.6888   0.9477   2.2979   2.0367   3.0290   1.7725   15.573   5.3761   16.986   4.9292 -1.412712 7.293857 
1 1 1   24   12   16 o   39.271   1.6841   15.446   0.9308   17.747   2.0029   13.449   1.7388   41.989   2.3851   36.553   2.3784 5.435356 3.368284 
1 1 1   24   12   17 o   56.013   1.6008   31.696   1.2561   37.921   2.5897   25.832   2.4392   61.397   2.1090   50.629   2.4089 10.76797 3.201618 
1 1 1   24   12   18 f  109.375   1.5942  120.502   2.4654  122.714   5.0135  118.361   4.8507  110.357   2.2715  108.394   2.2375 1.962837 3.188452 
1 1 1   24   12   19 o   86.985   1.6220   76.173   1.9846   79.239   4.2701   73.510   3.7079   88.576   2.4104   85.393   2.1711 3.182732 3.244004 
1 1 1   24   12   20 o   12.133   3.0149   0.7063   0.7350  -0.9554   1.2902   2.9061   1.7080   7.7637   3.5764   16.502   4.8548 -8.738759 6.029857 
1 1 1   24   12   21 o   48.736   1.9060   24.077   1.3008   25.043   2.8631   23.273   2.3839   49.570   2.8879   47.903   2.4882 1.667088 3.812022 
1 1 1   24   12   22 o   33.785   2.6742   12.729   1.1101   6.8168   2.2641   18.417   2.1780   25.029   4.6960   42.540   2.5600 -17.51069 5.348469 
1 1 1   24   12   23 o   28.689   2.1458   8.4341   0.8620   8.6446   1.8893   8.2575   1.5852   28.960   3.2618   28.419   2.7889 0.5416889 4.291585 
1 1 1   24   12   24 o   44.140   1.7824   20.071   1.0973   17.117   2.2610   22.856   2.1320   40.864   2.7665   47.417   2.2481 -6.552834 3.564748 
1 1 1   24   12   25 o   33.271   2.1467   11.418   0.9777   11.621   2.2979   11.268   1.7019   33.372   3.4428   33.170   2.5654 0.2022972 4.293486 
1 1 1   24   12   26 o   13.418   3.6869   0.6574   1.1785   2.7648   1.9108  -2.7341   3.0751   15.806   5.2113   11.030   5.2169 4.775983 7.373833 
1 1 1   24   12   27 o   28.963   3.3108   9.3835   1.3161   8.8689   2.7341   9.8611   2.5375   27.785   5.1115   30.142   4.2092 -2.357632 6.621538 
1 1 1   24   12   28 o   17.683   4.0676   3.6448   1.2236   2.3194   2.7924   4.6787   2.1780   15.517   6.1194   19.848   5.3606 -4.331134 8.135272 
1 1 1   24   12   29 o   63.160   1.7268   41.277   1.5390   42.381   3.2225   40.268   2.9460   63.896   2.5217   62.425   2.3597 1.471046 3.453555 
1 1 1   24   12   30 o   28.994   2.6559   9.1912   1.0636   9.6891   2.4545   8.8105   1.8770   29.371   4.1784   28.617   3.2795 0.7544518 5.311732 
1 1 1   24   12   31 o   11.571   3.7159  -0.9501   1.3548   0.8387   2.0644  -4.3653   3.9414   11.917   5.0347   11.225   5.4667 0.6917696 7.431890 
1 1 1   24   12   32 o   25.403   5.1072   8.6154   1.5840   13.578   5.7016   6.7062   2.1934   27.276   9.0020   23.531   4.8268 3.745125 10.21443 
1 1 1   24   13    0 o  101.454   2.0431  105.721   2.7967   87.681   6.3252  120.020   5.0135   93.454   3.3841  109.455   2.2902 -16.00069 4.086256 
1 1 1   24   13    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   13    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   13    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   13    4 o  109.463   1.9855   0.0000   0.0000  ?   ?   120.035   4.3469  ?   ?   109.463   1.9855      ?      ? 
1 1 1   24   13    5 o   71.408   1.2992   51.286   1.3039   46.756   2.6788   55.582   2.5405   68.315   1.9606   74.501   1.7050 -6.185997 2.598305 
1 1 1   24   13    6 o   75.470   1.3692   56.819   1.4557   51.100   2.7279   63.363   3.1212   71.418   1.9098   79.523   1.9624 -8.105232 2.738364 
1 1 1   24   13    7 o   75.312   1.3328   56.834   1.4192   55.219   2.8293   58.460   2.8477   74.236   1.9056   76.387   1.8640 -2.150757 2.665697 
1 1 1   24   13    8 o   54.188   1.4661   29.421   1.1223   30.152   2.3224   28.739   2.1719   54.835   2.1176   53.541   2.0283 1.294365 2.932270 
1 1 1   24   13    9 f   53.033   1.3545   28.200   1.0152   29.737   2.0521   26.696   2.0091   54.465   1.8839   51.600   1.9468 2.864525 2.709040 
1 1 1   24   13   10 o  141.564   1.7287  201.314   3.4588  191.527   6.8628  211.258   6.9734  138.084   2.4850  145.044   2.4039 -6.959305 3.457468 
1 1 1   24   13   11 o   75.586   1.3138   57.444   1.3979   54.000   2.8877   60.675   2.7095   73.372   1.9678   77.801   1.7413 -4.428841 2.627646 
1 1 1   24   13   12 o  132.371   1.6983  175.817   3.1737  185.023   6.6509  167.415   6.0703  135.666   2.4512  129.076   2.3514 6.590057 3.396700 
1 1 1   24   13   13 o  142.007   1.6213  202.209   3.2439  193.619   6.1102  211.931   6.9151  138.827   2.2007  145.186   2.3814 -6.359650 3.242556 
1 1 1   24   13   14 o  116.299   1.5361  135.124   2.5087  124.084   4.6049  148.338   5.5112  111.138   2.0717  121.460   2.2687 -10.32184 3.072298 
1 1 1   24   13   15 o   55.187   1.4961   30.617   1.1663   32.806   2.3685   28.493   2.2979   57.136   2.0727   53.237   2.1581 3.899189 2.992243 
1 1 1   24   13   16 o   86.519   1.5113   74.899   1.8399   82.293   3.9875   68.564   3.4161   90.449   2.2043   82.589   2.0681 7.859688 3.022560 
1 1 1   24   13   17 o   47.970   1.6930   22.975   1.1386   26.769   2.5344   19.879   2.0675   51.522   2.4595   44.418   2.3273 7.103939 3.386055 
1 1 1   24   13   18 o   35.654   1.9373   12.835   0.9738   12.343   1.8432   13.385   2.0644   34.947   2.6371   36.361   2.8387 -1.413975 3.874626 
1 1 1   24   13   19 o   87.396   1.4417   76.863   1.7714   90.231   3.7233   64.730   3.3792   94.659   1.9667   80.133   2.1085 14.52585 2.883315 
1 1 1   24   13   20 o   59.007   1.5879   35.394   1.3134   31.098   2.6849   39.509   2.5713   55.430   2.4219   62.584   2.0543 -7.153385 3.175772 
1 1 1   24   13   21 o   16.450   3.5251   2.7188   0.8896   1.5452   1.5053   4.4145   2.1750   12.913   4.6055   19.988   5.3381 -7.075019 7.050240 
1 1 1   24   13   22 o   8.4412   2.8900  -3.3231   1.0468  -4.2578   1.9446  -2.2333   2.2671   7.2789   3.6012   9.6035   4.5211 -2.324569 5.780044 
1 1 1   24   13   23 o   34.016   2.3055   11.895   1.0994   11.363   2.0183   12.531   2.4146   33.254   3.0346   34.777   3.4715 -1.522724 4.610909 
1 1 1   24   13   24 o   17.730   3.7783   3.4585   1.0698   4.7462   2.1381   2.1688   2.1412   20.488   5.2056   14.972   5.4775 5.516553 7.556512 
1 1 1   24   13   25 o   34.947   2.1432   12.430   1.0431   10.184   1.8401   15.369   2.4084   31.402   2.9300   38.491   3.1286 -7.089699 4.286326 
1 1 1   24   13   26 o   12.917   3.8995   0.0137   1.3534   1.7756   2.3531  -2.3716   3.1857   14.337   5.6290   11.497   5.3979 2.840137 7.798947 
1 1 1   24   13   27 f   25.778   2.8018   7.0611   1.0059   8.0671   2.3101   6.2853   1.7818   27.255   4.2380   24.301   3.6660 2.954081 5.603608 
1 1 1   24   13   28 o   50.246   1.7116   25.968   1.2128   23.461   2.2979   28.769   2.5682   47.694   2.4090   52.799   2.4320 -5.105385 3.423150 
1 1 1   24   13   29 o   14.553   3.8249   2.2739   1.0488   2.1504   2.0337   2.4054   2.1658   14.259   5.3186   14.846   5.4983 -0.5873995 7.649780 
1 1 1   24   13   30 o   13.469   3.9413   1.5031   1.2313   1.1305   2.5682   1.8463   2.3654   13.098   5.5780   13.840   5.5697 -0.7416019 7.882622 
1 1 1   24   13   31 o   23.756   3.5636   6.6680   1.1298   9.0624   2.7771   5.0258   1.9046   27.097   5.3138   20.416   4.7497 6.680780 7.127177 
1 1 1   24   13   32 o   18.163   5.1482   4.4836   1.7408   8.0087   5.3760   2.7955   2.5743   21.081   8.4328   15.244   5.9078 5.836278 10.29633 
1 1 1   24   14    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   14    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   14    2 o   98.754   2.0702   0.0000   0.0000  ?   ?    97.705   4.0888  ?   ?    98.754   2.0702      ?      ? 
1 1 1   24   14    3 o   57.292   1.3385   32.879   1.0820   32.858   2.2518   32.898   2.0828   57.271   1.9659   57.313   1.8170 -0.4221725E-01 2.677012 
1 1 1   24   14    4 o   65.937   1.8124   0.0000   0.0000  ?   ?    43.546   2.3900  ?   ?    65.937   1.8124      ?      ? 
1 1 1   24   14    5 o   53.731   1.4278   28.794   1.0801   31.728   2.3316   26.263   2.0122   56.266   2.0720   51.197   1.9651 5.069138 2.855675 
1 1 1   24   14    6 o   95.437   2.0311   0.0000   0.0000  ?   ?    91.284   3.8769  ?   ?    95.437   2.0311      ?      ? 
1 1 1   24   14    7 o   48.056   1.4051   22.994   0.9474   27.663   2.0644   19.034   1.7510   52.536   1.9647   43.576   2.0092 8.959904 2.810155 
1 1 1   24   14    8 o   21.211   2.8689   4.6503   0.8387   4.3254   1.7510   4.9490   1.6097   20.273   4.4402   22.148   3.6339 -1.875185 5.737713 
1 1 1   24   14    9 o   41.493   1.5250   16.885   0.8728   20.582   2.1012   14.257   1.4930   45.281   2.3202   37.706   1.9798 7.574928 3.050095 
1 1 1   24   14   10 o   37.260   1.8958   14.346   0.9585   11.001   2.0582   17.262   1.7940   33.046   3.1142   41.474   2.1629 -8.427273 3.791581 
1 1 1   24   14   11 o   77.429   1.5706   60.044   1.7150   53.834   3.2625   66.927   3.6157   73.218   2.2279   81.640   2.2144 -8.421638 3.141225 
1 1 1   24   14   12 o  124.427   1.6642  155.598   2.9283  154.466   5.8184  156.746   5.8952  123.973   2.3466  124.881   2.3603 -0.9077148 3.328324 
1 1 1   24   14   13 o   78.280   1.4249   61.710   1.5674   58.374   3.2809   64.761   3.0013   76.226   2.1521   80.333   1.8681 -4.107582 2.849755 
1 1 1   24   14   14 o   48.778   1.4727   23.779   1.0018   18.146   1.8463   30.462   2.1903   42.486   2.1728   55.070   1.9887 -12.58421 2.945469 
1 1 1   24   14   15 o   49.883   1.5380   24.997   1.0781   29.494   2.2641   20.908   2.0582   54.173   2.0897   45.592   2.2572 8.580849 3.076001 
1 1 1   24   14   16 o   76.385   1.3957   58.588   1.4932   57.966   2.7556   59.323   3.2594   75.973   1.8135   76.798   2.1221 -0.8244324 2.791422 
1 1 1   24   14   17 o   62.095   1.5122   38.856   1.3256   41.573   2.6542   36.145   2.6481   64.280   2.0646   59.910   2.2100 4.369949 3.024344 
1 1 1   24   14   18 f  146.383   1.8465  216.363   3.8152  224.839   7.9933  208.622   7.2991  149.080   2.6809  143.688   2.5399 5.392105 3.693014 
1 1 1   24   14   19 o   13.952   3.5538   1.2660   1.0229  -0.8110   2.1934   3.0812   1.9169   10.879   4.8737   17.025   5.1734 -6.145488 7.107532 
1 1 1   24   14   20 o   42.953   1.6058   18.772   0.9668   16.214   1.9569   21.271   1.9108   40.004   2.4458   45.902   2.0814 -5.897495 3.211567 
1 1 1   24   14   21 o   50.218   1.8134   25.710   1.2791   24.299   2.6819   26.997   2.4453   48.838   2.7457   51.599   2.3695 -2.760715 3.626768 
1 1 1   24   14   22 o   40.788   1.8111   17.273   1.0138   13.806   2.1443   20.383   1.9231   36.718   2.9199   44.858   2.1435 -8.140232 3.622224 
1 1 1   24   14   23 o   33.182   2.2693   11.201   1.0346   12.592   2.4791   10.205   1.7756   34.804   3.5615   31.559   2.8132 3.245457 4.538528 
1 1 1   24   14   24 o   42.148   1.7837   18.080   1.0452   18.890   2.3685   17.440   1.8708   42.899   2.7606   41.396   2.2597 1.503162 3.567473 
1 1 1   24   14   25 f   38.966   2.0512   15.726   1.0670   15.507   2.6266   15.876   1.7971   38.494   3.4116   39.438   2.2784 -0.9434319 4.102476 
1 1 1   24   14   26 o   11.738   3.6355  -0.6396   1.2044   1.1459   1.8340  -4.0550   3.5082   12.397   4.9370   11.078   5.3378 1.319357 7.270904 
1 1 1   24   14   27 o   19.920   4.0201   4.7150   1.2029   5.7231   2.4607   3.7509   2.3531   21.954   5.5883   17.885   5.7807 4.068951 8.040297 
1 1 1   24   14   28 o   23.844   3.5547   6.6691   1.1612   6.7307   2.3316   6.6079   2.3132   23.958   5.0266   23.729   5.0276 0.2287636 7.109414 
1 1 1   24   14   29 o   56.534   1.8641   33.389   1.4594   32.984   3.2840   33.712   2.6266   55.943   2.9351   57.125   2.2990 -1.181881 3.728296 
1 1 1   24   14   30 o   21.097   3.7387   5.4950   1.1139   5.3176   2.1811   5.6801   2.2764   20.772   5.2458   21.423   5.3285 -0.6506157 7.477375 
1 1 1   24   14   31 o   19.444   3.9149   4.6586   1.5005   8.1285   2.4822  -0.6451   3.7939   25.875   4.9739   13.013   6.0471 12.86220 7.829838 
1 1 1   24   14   32 o   43.935   2.9459   21.970   1.6386   22.496   4.3991   21.658   2.6112   42.906   5.1265   44.964   2.9037 -2.058315 5.891710 
1 1 1   24   15    0 o   31.191   2.0659   9.7522   0.8938   9.8826   2.0244   9.6491   1.6005   31.365   3.2273   31.018   2.5800 0.3470898 4.131797 
1 1 1   24   15    1 o  108.421   1.3996  117.401   2.1400  106.159   4.0550  129.964   4.5312  102.942   1.9696  113.899   1.9891 -10.95651 2.799257 
1 1 1   24   15    2 o  143.355   2.5587   0.0000   0.0000  ?   ?   206.146   7.3359  ?   ?   143.355   2.5587      ?      ? 
1 1 1   24   15    3 o   41.822   1.5813   17.514   0.9343   16.623   1.8063   18.469   1.9354   40.721   2.2179   42.922   2.2545 -2.200207 3.162601 
1 1 1   24   15    4 f   66.973   1.4064   44.042   1.3037   53.250   3.0966   37.346   2.2518   72.888   2.1242   61.058   1.8440 11.82993 2.812891 
1 1 1   24   15    5 f  116.284   1.5957  135.306   2.6146  141.361   5.5665  129.942   4.9306  118.720   2.3444  113.849   2.1654 4.871101 3.191404 
1 1 1   24   15    6 o   40.483   1.6084   16.404   0.9065   12.303   1.6865   21.169   1.9599   35.017   2.4082   45.949   2.1327 -10.93205 3.216816 
1 1 1   24   15    7 o  185.024   2.0719  344.273   5.4212  349.354   10.878  339.225   10.807  186.389   2.9181  183.659   2.9422 2.730225 4.143891 
1 1 1   24   15    8 o   32.500   1.8212   10.607   0.8366   10.979   1.7142   10.251   1.6343   33.056   2.5928   31.944   2.5581 1.112810 3.642317 
1 1 1   24   15    9 o  124.627   1.6567  155.889   2.9181  153.050   5.6955  158.871   5.9843  123.471   2.3064  125.782   2.3788 -2.310577 3.313349 
1 1 1   24   15   10 o   92.924   1.4332   86.576   1.8640   87.361   4.0765   85.915   3.4345   93.287   2.1850   92.561   1.8553 0.7258835 2.866358 
1 1 1   24   15   11 o   46.918   1.6411   22.194   1.0790   21.068   2.2948   23.194   2.0367   45.772   2.5067   48.064   2.1188 -2.291840 3.282206 
1 1 1   24   15   12 o  114.194   1.6382  131.019   2.6438  123.722   5.1763  138.636   5.4036  110.941   2.3329  117.446   2.3005 -6.505135 3.276377 
1 1 1   24   15   13 o  163.491   1.8664  269.690   4.3060  251.723   8.6692  287.422   8.5555  158.024   2.7430  168.958   2.5318 -10.93391 3.732856 
1 1 1   24   15   14 o  108.160   1.5003  117.404   2.2765  120.072   4.9459  115.129   4.2179  109.258   2.2634  107.062   1.9698 2.196953 3.000536 
1 1 1   24   15   15 o   48.999   1.7118   23.965   1.1749   27.037   2.6266   21.479   2.1258   51.798   2.5354   46.200   2.3007 5.598209 3.423629 
1 1 1   24   15   16 o   40.352   1.9235   16.405   1.0946   18.285   2.3071   14.709   2.0828   42.546   2.7112   38.157   2.7292 4.388924 3.847023 
1 1 1   24   15   17 o   36.452   2.0553   13.322   1.0392   14.660   2.4084   12.306   1.8278   38.003   3.1687   34.902   2.6185 3.101372 4.110688 
1 1 1   24   15   18 o   52.962   1.7793   28.386   1.3308   27.031   2.6849   29.719   2.6388   51.688   2.5972   54.236   2.4328 -2.547760 3.558649 
1 1 1   24   15   19 o   16.903   3.6321   3.0040   0.9568   3.8216   1.9968   2.2518   1.8371   18.753   5.1631   15.053   5.1098 3.700603 7.264150 
1 1 1   24   15   20 o   17.305   4.0344   3.1449   1.1484   2.8662   2.3992   3.4007   2.2026   16.838   5.8328   17.773   5.5751 -0.9357662 8.068725 
1 1 1   24   15   21 o   28.357   2.5813   8.2915   1.0307   7.6001   1.9231   9.0900   2.2211   27.116   3.5460   29.597   3.7521 -2.481445 5.162617 
1 1 1   24   15   22 o   57.430   1.6477   33.378   1.3313   35.525   2.8754   31.528   2.4791   59.104   2.4325   55.757   2.2231 3.347382 3.295347 
1 1 1   24   15   23 o   57.785   1.4992   33.613   1.2101   31.018   2.1750   36.867   2.7279   55.349   1.9648   60.221   2.2649 -4.871437 2.998378 
1 1 1   24   15   24 o   19.663   3.7405   4.1476   1.1598   7.4680   2.6173   1.5053   2.0828   25.704   5.2728   13.622   5.3068 12.08154 7.480908 
1 1 1   24   15   25 o   36.847   2.1586   13.996   1.1139   11.317   2.0459   17.197   2.4453   32.985   3.1014   40.709   3.0034 -7.724400 4.317279 
1 1 1   24   15   26 o   12.918   3.6686   1.2043   1.0309   1.7111   2.1074   0.7188   2.0183   13.804   5.3461   12.033   5.0253 1.770492 7.337202 
1 1 1   24   15   27 o   27.443   2.7788   7.7357   0.9893   12.988   2.5743   4.4575   1.6067   34.905   3.6876   19.981   4.1580 14.92407 5.557605 
1 1 1   24   15   28 o   16.989   3.8209   3.2149   1.0725   1.4746   1.8831   5.5173   2.4914   12.855   5.0381   21.123   5.7459 -8.268723 7.641878 
1 1 1   24   15   29 o   14.319   3.5489   2.1662   0.9588   3.2256   1.7203   0.8325   2.1658   16.454   4.8812   12.185   5.1528 4.268562 7.097735 
1 1 1   24   15   30 o   16.255   4.0435   3.1624   1.1192   3.6127   2.7525   2.8539   1.8862   17.025   6.2122   15.485   5.1777 1.540324 8.086991 
1 1 1   24   15   31 f   13.660   3.9562   1.6527   1.2398   2.7371   2.5620   0.6359   2.4023   15.212   5.8941   12.107   5.2788 3.105545 7.912364 
1 1 1   24   15   32 o   33.449   4.8113   15.323   1.9753   17.907   5.6248   13.925   3.0443   32.439   8.5488   34.459   4.4174 -2.020290 9.622621 
1 1 1   24   16    0 o  155.846   1.8328  243.717   4.0381  235.518   8.0578  251.953   8.0947  153.211   2.6297  158.482   2.5538 -5.270584 3.665672 
1 1 1   24   16    1 o   56.850   1.3268   32.373   1.0667   31.900   2.1135   32.855   2.1535   56.431   1.8727   57.269   1.8801 -0.8384247 2.653628 
1 1 1   24   16    2 o   60.880   1.3855   37.358   1.1820   33.531   2.4515   40.922   2.2825   57.840   2.1192   63.919   1.7855 -6.078678 2.771050 
1 1 1   24   16    3 o   62.521   1.4260   38.724   1.2331   42.888   2.8907   35.626   2.1504   65.406   2.2099   59.637   1.8029 5.768803 2.852012 
1 1 1   24   16    4 o   52.873   1.4020   27.873   1.0421   23.676   1.9446   32.720   2.2456   48.605   2.0004   57.141   1.9650 -8.536243 2.804067 
1 1 1   24   16    5 o   46.671   1.5407   21.398   0.9980   27.673   2.3316   16.702   1.7449   52.528   2.2194   40.813   2.1376 11.71472 3.081455 
1 1 1   24   16    6 o   87.542   1.3932   76.734   1.7188   87.036   3.5881   67.261   3.2993   93.180   1.9254   81.904   2.0141 11.27564 2.786352 
1 1 1   24   16    7 o   75.361   1.3364   56.690   1.4168   48.556   2.6573   65.980   3.0351   69.593   1.9092   81.128   1.8706 -11.53554 2.672815 
1 1 1   24   16    8 o   19.333   2.9133   3.8585   0.7661   4.9766   1.7480   2.9860   1.3640   21.822   4.1546   16.844   4.0851 4.978672 5.826534 
1 1 1   24   16    9 o   55.996   1.4906   30.972   1.1500   35.300   2.7464   27.854   1.9784   59.289   2.3161   52.703   1.8769 6.585220 2.981105 
1 1 1   24   16   10 o  106.270   1.4971  113.738   2.2385  105.410   4.6049  121.617   4.3561  102.445   2.2475  110.094   1.9784 -7.648514 2.994184 
1 1 1   24   16   11 o   94.482   1.5726   89.519   2.0976   84.624   4.0120   94.882   4.3960   91.788   2.1855   97.177   2.2619 -5.388542 3.145219 
1 1 1   24   16   12 o   66.890   1.4333   45.111   1.3476   41.232   2.7709   48.783   2.6235   64.060   2.1628   69.719   1.8815 -5.659492 2.866614 
1 1 1   24   16   13 o   31.683   2.0068   10.430   0.8607   13.566   1.6927   7.1854   1.7510   36.722   2.3047   26.644   3.2860 10.07815 4.013611 
1 1 1   24   16   14 o   51.580   1.4160   26.964   1.0092   24.690   2.2303   28.843   1.8432   49.545   2.2508   53.615   1.7189 -4.070011 2.832074 
1 1 1   24   16   15 o   38.191   1.7480   14.777   0.9369   16.715   1.8616   12.813   1.8862   40.747   2.2844   35.635   2.6465 5.111641 3.496066 
1 1 1   24   16   16 o   51.722   1.5322   26.880   1.1133   22.364   2.1105   31.921   2.3562   47.122   2.2394   56.323   2.0917 -9.200779 3.064307 
1 1 1   24   16   17 o   66.778   1.5569   44.879   1.4685   47.042   3.0566   42.879   2.8262   68.317   2.2371   65.240   2.1660 3.076530 3.113891 
1 1 1   24   16   18 o   78.536   1.5570   61.885   1.7130   66.650   3.7970   57.969   3.1212   81.231   2.3372   75.841   2.0577 5.389603 3.113908 
1 1 1   24   16   19 o   58.881   1.5481   34.909   1.2830   33.064   2.3962   37.036   2.7617   57.237   2.0932   60.525   2.2815 -3.288395 3.096215 
1 1 1   24   16   20 o   52.520   1.7342   27.979   1.2876   28.023   2.6173   27.937   2.5344   52.549   2.4904   52.491   2.4141 0.5762482E-01 3.468411 
1 1 1   24   16   21 o   22.054   3.3833   5.3751   1.0266   6.1655   2.0244   4.5619   2.0828   23.864   4.4073   20.245   5.1343 3.619381 6.766506 
1 1 1   24   16   22 o   9.5035   2.8622  -1.9228   0.7907  -4.6848   1.3916   1.7111   1.8309   5.2941   2.6765   13.713   5.0601 -8.418734 5.724352 
1 1 1   24   16   23 o   60.244   1.7997   36.952   1.5204   38.818   3.3331   35.386   2.7955   61.553   2.7075   58.934   2.3717 2.619091 3.599405 
1 1 1   24   16   24 o   50.359   1.8991   26.020   1.3496   25.289   2.5805   26.822   2.8293   49.661   2.5981   51.057   2.7707 -1.396252 3.798282 
1 1 1   24   16   25 o   60.213   1.7242   37.279   1.4263   36.462   3.2778   37.908   2.5252   59.417   2.7583   61.009   2.0695 -1.592335 3.448364 
1 1 1   24   16   26 o   11.429   3.3401   0.7104   0.8635   0.6420   2.0091   0.7619   1.5145   11.882   4.9907   10.976   4.4404 0.9052267 6.680121 
1 1 1   24   16   27 o   14.127   3.6573   1.0422   1.1573   3.2287   1.6742  -3.8523   3.7478   16.727   4.7702   11.528   5.5452 5.199132 7.314669 
1 1 1   24   16   28 o   47.200   2.1732   23.832   1.4194   19.722   2.9553   27.630   2.7310   42.910   3.4435   51.489   2.6520 -8.578945 4.346390 
1 1 1   24   16   29 o   42.815   2.2380   19.552   1.3103   20.109   3.0874   19.142   2.2764   42.933   3.5956   42.697   2.6657 0.2362938 4.475962 
1 1 1   24   16   30 f   30.511   2.7905   10.350   1.1928   10.528   2.2364   10.147   2.5559   31.046   3.6018   29.976   4.2633 1.070358 5.581101 
1 1 1   24   16   31 o   38.164   2.0553   15.469   1.0964   19.329   2.3747   12.159   2.0367   42.666   2.7828   33.662   3.0253 9.004070 4.110507 
1 1 1   24   17    0 f   24.553   2.2760   6.0672   0.7851   5.9597   1.6712   6.1624   1.4807   24.339   3.4331   24.768   2.9892 -0.4285641 4.552097 
1 1 1   24   17    1 o   87.310   1.4106   76.051   1.7208   80.133   3.8400   72.736   3.1181   89.409   2.1474   85.211   1.8296 4.198631 2.821169 
1 1 1   24   17    2 o   19.739   2.5787   4.2031   0.6815   2.3716   1.4008   5.9382   1.3271   15.158   4.3766   24.320   2.7285 -9.161530 5.157405 
1 1 1   24   17    3 o   14.713   3.2070   2.1737   0.7265   2.4299   1.6097   1.9630   1.3240   15.476   4.7485   13.951   4.3118 1.524689 6.414029 
1 1 1   24   17    4 o   31.892   1.8890   10.183   0.7912   16.847   1.8555   5.2285   1.3793   40.981   2.2638   22.802   3.0245 18.17842 3.777915 
1 1 1   24   17    5 o  112.797   1.5517  127.610   2.4744  125.691   4.8599  129.601   5.0411  111.937   2.1708  113.657   2.2177 -1.720253 3.103340 
1 1 1   24   17    6 o   42.156   1.5578   17.762   0.9230   20.991   1.9753   14.930   1.7326   45.741   2.1592   38.571   2.2460 7.170067 3.115582 
1 1 1   24   17    7 o  122.946   1.6316  151.688   2.8360  156.961   5.7815  146.611   5.5665  125.041   2.3118  120.850   2.3030 4.190948 3.263221 
1 1 1   24   17    8 o  118.856   1.5765  141.886   2.6475  138.234   5.3699  145.438   5.2224  117.334   2.2883  120.377   2.1692 -3.043259 3.153017 
1 1 1   24   17    9 o  114.334   1.5191  131.061   2.4474  134.778   5.1886  127.743   4.6326  115.847   2.2394  112.821   2.0531 3.025658 3.038102 
1 1 1   24   17   10 o   65.833   1.4701   43.687   1.3529   41.352   2.9061   45.721   2.5313   64.156   2.2649   67.509   1.8748 -3.353004 2.940160 
1 1 1   24   17   11 o  107.869   1.5323  116.816   2.3216  115.725   4.3377  118.072   4.9951  107.360   2.0201  108.378   2.3045 -1.017838 3.064566 
1 1 1   24   17   12 o   91.471   1.4190   84.080   1.8340   79.531   3.6526   88.667   3.6833   88.976   2.0526   93.967   1.9599 -4.990631 2.838017 
1 1 1   24   17   13 o  147.635   1.7754  219.172   3.6946  227.147   7.8305  212.048   6.9949  150.132   2.6079  145.138   2.4098 4.993759 3.550771 
1 1 1   24   17   14 o   9.9687   3.1778  -1.1443   0.9723  -0.1874   1.9415  -2.1043   1.9476   11.029   4.7765   8.9081   4.1928 2.121168 6.355657 
1 1 1   24   17   15 o   35.739   2.1504   13.139   1.0554   11.231   2.3040   14.752   1.9476   33.240   3.4657   38.238   2.5467 -4.998055 4.300804 
1 1 1   24   17   16 o   92.385   1.4354   85.546   1.8276   88.391   4.2486   83.399   3.2072   93.658   2.2681   91.113   1.7600 2.545097 2.870895 
1 1 1   24   17   17 o   14.151   3.7464   1.6196   1.0069   2.1289   2.2149   1.1950   1.8463   15.367   5.5759   12.936   5.0052 2.430992 7.492881 
1 1 1   24   17   18 o   55.526   1.7868   31.365   1.3868   37.902   2.8477   25.160   2.7034   61.245   2.3249   49.806   2.7139 11.43966 3.573547 
1 1 1   24   17   19 o   64.654   1.6713   42.286   1.5267   40.117   2.9583   44.599   3.1549   62.947   2.3499   66.361   2.3771 -3.413715 3.342536 
1 1 1   24   17   20 o   21.684   3.2288   5.1482   0.9592   5.8061   1.8647   4.4513   1.9753   23.272   4.1561   20.096   4.9424 3.176043 6.457568 
1 1 1   24   17   21 o   29.645   2.8090   9.4164   1.1127   12.042   2.2487   6.8444   2.2026   34.184   3.2891   25.106   4.5545 9.078579 5.617943 
1 1 1   24   17   22 o   71.731   1.6572   52.364   1.6674   51.987   3.5881   52.691   3.1150   71.399   2.5127   72.063   2.1613 -0.6636276 3.314358 
1 1 1   24   17   23 o   35.865   2.2010   13.301   1.1118   13.173   2.3347   13.418   2.1228   35.637   3.2757   36.093   2.9406 -0.4569359 4.402013 
1 1 1   24   17   24 o   22.256   3.4919   5.5058   1.0203   6.1225   2.6051   5.1087   1.6773   22.888   5.7047   21.624   4.0285 1.263496 6.983715 
1 1 1   24   17   25 o   13.454   3.6599   1.5300   1.0007   2.2088   1.9876   0.8417   2.0152   14.650   5.2854   12.258   5.0640 2.392022 7.319771 
1 1 1   24   17   26 o   15.902   4.0534   2.7345   1.1693   2.5190   2.3777   2.9430   2.3009   15.543   5.7602   16.260   5.7045 -0.7168903 8.106838 
1 1 1   24   17   27 o   20.240   3.8448   4.7277   1.0868   6.7860   2.7494   3.3823   1.7971   23.489   5.8644   16.991   4.9738 6.497896 7.689547 
1 1 1   24   17   28 o   22.458   3.0641   5.7517   0.9466   3.9260   1.8125   7.7476   1.9814   18.187   4.8802   26.729   3.7066 -8.541798 6.128261 
1 1 1   24   17   29 o   19.318   4.0237   4.7187   1.1597   3.9537   2.0767   5.6863   2.6266   17.783   5.3808   20.852   5.9839 -3.068708 8.047350 
1 1 1   24   17   30 o   19.356   3.9344   4.7718   1.1105   5.0350   2.6880   4.5865   1.8924   19.337   6.1712   19.375   4.8821 -0.3858376E-01 7.868853 
1 1 1   24   17   31 o   15.348   4.6109   2.2253   1.7755   0.6758   4.7155   3.1611   2.8477   14.796   6.8239   15.900   6.2030 -1.104650 9.221860 
1 1 1   24   18    0 o   68.108   1.3351   46.411   1.2768   47.450   2.7617   45.518   2.3747   68.807   2.0069   67.409   1.7614 1.398354 2.670188 
1 1 1   24   18    1 o   69.811   1.3057   48.928   1.2846   46.479   2.6450   51.241   2.4975   68.102   1.9419   71.520   1.7460 -3.418083 2.611450 
1 1 1   24   18    2 o   52.023   1.3083   27.104   0.9608   26.686   1.8493   27.556   1.9999   51.609   1.7917   52.436   1.9069 -0.8272057 2.616595 
1 1 1   24   18    3 o   17.218   3.0985   3.1032   0.7987   1.6742   1.6067   4.5158   1.5882   13.625   4.7680   20.811   3.9585 -7.186552 6.197084 
1 1 1   24   18    4 o   14.401   3.0580   1.8565   0.7907  -0.1321   1.7756   3.4529   1.4254   10.675   4.5947   18.128   4.0366 -7.453137 6.115948 
1 1 1   24   18    5 o   26.461   1.9947   7.0683   0.7423   7.6739   1.4531   6.4358   1.5176   27.634   2.6291   25.288   3.0005 2.345745 3.989422 
1 1 1   24   18    6 o   53.396   1.4268   27.935   1.0515   34.391   2.5283   23.338   1.8002   58.544   2.1593   48.248   1.8656 10.29616 2.853547 
1 1 1   24   18    7 o   39.549   1.8204   16.112   0.9802   12.690   2.1135   19.071   1.8278   35.502   2.9767   43.596   2.0963 -8.094315 3.640772 
1 1 1   24   18    8 o   65.487   1.3928   43.405   1.2735   37.448   2.6327   48.986   2.4668   61.075   2.1553   69.898   1.7646 -8.823399 2.785513 
1 1 1   24   18    9 o   30.495   2.0283   9.5146   0.8515   12.220   1.7295   6.8905   1.6773   34.861   2.4806   26.129   3.2097 8.732403 4.056527 
1 1 1   24   18   10 o  104.461   1.5353  109.734   2.2475  108.076   4.8476  111.166   4.1902  103.687   2.3376  105.234   1.9909 -1.547813 3.070528 
1 1 1   24   18   11 o   24.857   2.1080   6.2555   0.7353   5.2132   1.4346   7.3513   1.5084   22.713   3.1582   27.002   2.7930 -4.289209 4.216075 
1 1 1   24   18   12 o  111.867   1.5734  125.984   2.4740  123.651   5.2500  128.062   4.6787  110.845   2.3682  112.889   2.0722 -2.043854 3.146818 
1 1 1   24   18   13 o   58.681   1.4510   34.212   1.1260   36.477   2.9092   32.781   1.8371   60.193   2.4166   57.169   1.6067 3.023178 2.901926 
1 1 1   24   18   14 o   56.918   1.4890   32.618   1.1859   32.191   2.5774   32.981   2.1965   56.545   2.2791   57.291   1.9169 -0.7458649 2.978046 
1 1 1   24   18   15 o   53.893   1.3639   28.657   1.0145   33.691   2.4238   25.034   1.7449   57.861   2.0945   49.924   1.7475 7.937202 2.727784 
1 1 1   24   18   16 o   91.938   1.5277   85.030   1.9838   80.225   3.8185   90.225   4.1288   89.245   2.1393   94.630   2.1815 -5.384956 3.055449 
1 1 1   24   18   17 f  106.138   1.5928  113.821   2.3733  115.446   4.4605  111.974   5.0719  107.019   2.0840  105.257   2.4093 1.761559 3.185532 
1 1 1   24   18   18 o   38.417   1.8858   14.901   1.0199   13.237   1.9016   16.825   2.1995   36.124   2.6320   40.711   2.7014 -4.587151 3.771658 
1 1 1   24   18   19 o   22.352   3.7361   5.4315   1.1700   7.5018   2.6112   3.7509   2.1197   26.194   5.1684   18.510   5.3964 7.684055 7.472189 
1 1 1   24   18   20 o   41.108   1.8408   17.247   1.0667   18.859   2.1381   15.643   2.1289   43.062   2.4826   39.153   2.7187 3.908844 3.681635 
1 1 1   24   18   21 o   34.828   2.3239   12.394   1.1346   14.359   2.5283   10.795   2.0582   37.274   3.3915   32.383   3.1780 4.890537 4.647751 
1 1 1   24   18   22 o   37.008   1.9111   14.145   0.9817   12.736   2.1166   15.363   1.8309   35.171   3.0090   38.844   2.3567 -3.673363 3.822104 
1 1 1   24   18   23 o   15.286   3.6612   2.4600   0.9287   2.7587   2.1197   2.2272   1.6527   16.055   5.4888   14.518   4.8467 1.536842 7.322362 
1 1 1   24   18   24 o   44.172   1.9279   20.510   1.1632   23.621   2.1565   16.868   2.5252   48.096   2.2419   40.248   3.1370 7.848118 3.855773 
1 1 1   24   18   25 o   41.109   2.2096   17.658   1.2827   16.251   2.4822   19.163   2.6542   39.401   3.1499   42.817   3.0995 -3.415417 4.419133 
1 1 1   24   18   26 o   37.032   1.9198   14.212   1.0027   15.664   2.0398   12.807   1.9722   38.938   2.6193   35.125   2.8074 3.813263 3.839567 
1 1 1   24   18   27 o   15.374   3.7311   2.6610   0.9619   3.2993   2.2333   2.1780   1.6896   16.672   5.6340   14.076   4.8930 2.596046 7.462173 
1 1 1   24   18   28 o   62.203   1.9766   40.650   1.7380   39.497   3.4898   41.795   3.4621   61.267   2.8480   63.139   2.7417 -1.871937 3.953234 
1 1 1   24   18   29 o   32.223   2.5425   11.250   1.1499   12.159   2.5221   10.488   2.1135   33.267   3.7907   31.179   3.3894 2.088657 5.085013 
1 1 1   24   18   30 o   46.160   2.1486   22.776   1.3966   26.118   2.9706   19.811   2.6358   49.376   3.0082   42.945   3.0688 6.430824 4.297270 
1 1 1   24   18   31 f   16.141   4.2006   3.3271   1.2166   3.5267   3.2410   3.2072   1.9476   16.381   6.5497   15.902   5.2613 0.4792013 8.401221 
1 1 1   24   19    0 o   86.459   1.3374   75.243   1.6252   67.808   3.3178   82.382   3.1857   82.241   2.0171   90.677   1.7566 -8.435852 2.674766 
1 1 1   24   19    1 o   94.670   1.4259   89.277   1.8930   97.895   4.1902   82.176   3.4529   98.797   2.1206   90.544   1.9068 8.253616 2.851802 
1 1 1   24   19    2 o   62.405   1.2997   38.807   1.1407   33.638   2.1197   44.830   2.4699   57.933   1.8294   66.877   1.8466 -8.944744 2.599361 
1 1 1   24   19    3 o   44.903   1.5307   20.347   0.9600   18.801   2.0490   21.710   1.8063   43.275   2.3675   46.532   1.9410 -3.257694 3.061406 
1 1 1   24   19    4 o   34.218   1.7511   11.738   0.8435   13.581   1.7756   10.070   1.6067   36.776   2.4141   31.660   2.5373 5.115767 3.502284 
1 1 1   24   19    5 o   45.640   1.4837   20.875   0.9560   20.229   1.8340   21.578   1.9968   44.908   2.0420   46.372   2.1530 -1.464806 2.967322 
1 1 1   24   19    6 o   92.809   1.4688   86.682   1.9004   83.727   4.1595   89.168   3.4990   91.317   2.2775   94.301   1.8552 -2.984627 2.937504 
1 1 1   24   19    7 o   64.649   1.4384   42.301   1.2972   37.328   2.7249   46.820   2.4760   60.968   2.2347   68.330   1.8118 -7.362736 2.876876 
1 1 1   24   19    8 o   85.560   1.4176   73.780   1.7046   67.089   3.4990   80.136   3.3239   81.740   2.1403   89.380   1.8594 -7.639992 2.835207 
1 1 1   24   19    9 o   43.212   1.6203   18.478   0.9761   23.230   2.2303   14.779   1.7357   48.075   2.3196   38.350   2.2629 9.724319 3.240579 
1 1 1   24   19   10 o   55.108   1.5183   30.341   1.1748   33.107   2.5805   28.029   2.1565   57.388   2.2483   52.828   2.0411 4.559975 3.036575 
1 1 1   24   19   11 o   31.712   1.8229   10.008   0.8078   8.6661   1.4438   11.714   1.8340   29.338   2.4607   34.086   2.6902 -4.747953 3.645844 
1 1 1   24   19   12 o   13.962   3.5599   1.6723   0.9112   1.1950   1.9108   2.1074   1.7418   13.169   5.0926   14.755   4.9756 -1.586291 7.119766 
1 1 1   24   19   13 o   37.215   1.8265   14.188   0.9369   10.503   1.8647   17.910   1.8831   32.241   2.8919   42.189   2.2318 -9.948269 3.652913 
1 1 1   24   19   14 o   48.588   1.5808   23.995   1.0330   22.521   2.4699   25.055   1.7756   47.231   2.6147   49.945   1.7776 -2.713959 3.161692 
1 1 1   24   19   15 o  105.950   1.5126  113.117   2.2634  109.575   4.6080  116.536   4.4483  104.295   2.2091  107.606   2.0669 -3.310860 3.025292 
1 1 1   24   19   16 o  144.315   1.8903  210.774   3.8546  207.741   7.4987  213.983   7.9319  143.284   2.6167  145.346   2.7286 -2.062317 3.780575 
1 1 1   24   19   17 o   43.634   1.9526   19.247   1.2007   21.092   2.5682   17.627   2.2548   45.577   2.8174   41.690   2.7043 3.886868 3.905258 
1 1 1   24   19   18 o   46.895   1.9647   22.342   1.2977   19.375   2.4852   25.584   2.7156   43.621   2.8487   50.168   2.7065 -6.547771 3.929431 
1 1 1   24   19   19 o   37.936   2.0051   14.726   1.0706   15.698   2.0859   13.701   2.1995   39.272   2.6557   36.600   3.0049 2.672371 4.010227 
1 1 1   24   19   20 o   40.487   2.2276   16.810   1.2598   21.083   2.7034   13.081   2.3593   45.353   2.9804   35.622   3.3116 9.731453 4.455255 
1 1 1   24   19   21 o   23.225   3.4067   5.9520   1.0963   6.9704   2.1043   4.8445   2.2886   25.748   4.0864   20.701   5.4519 5.046329 6.813337 
1 1 1   24   19   22 o   19.027   2.9876   4.0070   0.9508   0.1905   2.0552   7.2929   1.7695   11.548   4.9559   26.507   3.3378 -14.95917 5.975113 
1 1 1   24   19   23 f   38.973   1.8984   15.573   1.0441   16.825   2.1995   14.441   1.9876   40.448   2.7190   37.499   2.6502 2.948883 3.796890 
1 1 1   24   19   24 o   24.063   3.7171   6.6261   1.2202   7.5295   2.7034   5.8829   2.2241   25.457   5.4671   22.670   5.0377 2.786993 7.434209 
1 1 1   24   19   25 o   35.168   2.2205   12.881   1.0986   11.314   2.0398   14.709   2.3808   32.884   3.1015   37.452   3.1784 -4.568329 4.440937 
1 1 1   24   19   26 o   10.575   3.6039  -2.9422   1.4589  -2.6573   2.3839  -3.3915   3.7601   9.3438   4.4771   11.806   5.6486 -2.461972 7.207721 
1 1 1   24   19   27 o   11.226   3.4752  -0.2802   1.1089  -1.8125   2.2395   1.2227   2.1965   9.5419   4.4925   12.910   5.3032 -3.367766 6.950316 
1 1 1   24   19   28 o   13.019   4.0423   0.6625   1.3635   1.0537   2.1504  -0.0154   3.7263   12.411   5.1854   13.627   6.2026 -1.216545 8.084528 
1 1 1   24   19   29 o   39.278   2.7001   16.975   1.4952   19.062   3.1150   15.050   2.8754   41.672   3.7375   36.885   3.8978 4.787811 5.400177 
1 1 1   24   19   30 f   14.315   3.8767   1.9674   1.1105   4.3039   2.6880   0.3226   1.8924   17.873   6.1756   10.758   4.6879 7.115319 7.753313 
1 1 1   24   19   31 o   34.410   4.8636   17.976   2.0854   13.357   5.5880   20.727   3.3270   26.146   8.9119   42.674   3.8981 -16.52793 9.727106 
1 1 1   24   20    0 f  106.770   1.4921  114.534   2.2459  109.895   4.6326  118.899   4.3592  104.651   2.2133  108.888   2.0017 -4.236694 2.984214 
1 1 1   24   20    1 o   55.998   1.3549   31.702   1.0598   26.183   2.1289   37.174   2.1105   51.090   2.0835   60.906   1.7326 -9.815498 2.709715 
1 1 1   24   20    2 o   63.844   1.2690   40.838   1.1452   41.727   2.3470   39.991   2.2364   64.520   1.8188   63.168   1.7702 1.352192 2.538074 
1 1 1   24   20    3 o   94.066   1.4740   88.746   1.9597   89.659   4.0120   87.874   3.8308   94.533   2.1220   93.598   2.0464 0.9348984 2.948007 
1 1 1   24   20    4 o   94.723   1.5258   89.927   2.0335   91.988   4.3499   88.117   3.8185   95.723   2.2722   93.723   2.0371 1.999596 3.051653 
1 1 1   24   20    5 o   28.588   2.1027   8.0841   0.8365   10.098   1.9384   6.5556   1.4715   31.657   3.0616   25.518   2.8832 6.138737 4.205482 
1 1 1   24   20    6 o   99.235   1.5581   98.376   2.1661  105.357   4.7954   92.624   3.9506  102.403   2.3414   96.067   2.0562 6.335907 3.116102 
1 1 1   24   20    7 o   27.172   2.0432   7.3054   0.7673   8.5801   1.8248   6.3805   1.3240   29.163   3.1285   25.181   2.6290 3.981979 4.086475 
1 1 1   24   20    8 o   15.157   3.2432   2.3115   0.7247   1.9599   2.0091   2.5098   1.1336   14.879   5.3192   15.435   3.7120 -0.5560989 6.486407 
1 1 1   24   20    9 o   57.299   1.4700   32.585   1.1684   36.520   2.7187   29.620   2.0490   60.274   2.2553   54.325   1.8859 5.948898 2.939902 
1 1 1   24   20   10 o   40.691   1.7184   16.652   0.9859   16.994   2.0767   16.343   1.8770   41.078   2.5277   40.305   2.3285 0.7731400 3.436776 
1 1 1   24   20   11 o   73.825   1.4806   54.740   1.5399   55.450   3.2563   54.104   2.9215   74.261   2.1925   73.389   1.9904 0.8712616 2.961192 
1 1 1   24   20   12 o   55.057   1.5602   30.633   1.2063   27.799   2.4852   33.307   2.3439   52.547   2.3648   57.568   2.0358 -5.020855 3.120365 
1 1 1   24   20   13 o   11.207   3.1364  -0.0390   0.8489   1.9261   1.7388  -1.9139   1.6589   14.302   4.9644   8.1115   3.8343 6.190131 6.272720 
1 1 1   24   20   14 o   51.004   1.6049   25.497   1.1290   34.305   2.7095   19.206   1.9354   58.340   2.3221   43.668   2.2160 14.67244 3.209831 
1 1 1   24   20   15 o   18.721   3.6268   3.6250   0.9793   5.2931   2.3531   2.4361   1.6773   22.068   5.3741   15.373   4.8717 6.694864 7.253583 
1 1 1   24   20   16 o   77.003   1.4509   59.632   1.5639   61.302   3.4376   58.239   2.8692   77.943   2.2052   76.063   1.8861 1.880341 2.901755 
1 1 1   24   20   17 o   48.202   1.8657   23.689   1.2627   26.044   2.4699   21.224   2.5835   50.718   2.4349   45.687   2.8275 5.031128 3.731414 
1 1 1   24   20   18 o   55.554   1.5534   31.099   1.2028   32.379   2.7003   30.072   2.1688   56.523   2.3886   54.584   1.9867 1.939075 3.106854 
1 1 1   24   20   19 o   36.697   2.0541   13.774   1.0651   14.018   2.1934   13.544   2.0705   36.995   2.9645   36.399   2.8442 0.5954170 4.108215 
1 1 1   24   20   20 o   40.240   2.1106   16.627   1.1974   17.031   2.3132   16.192   2.4822   40.798   2.8350   39.683   3.1275 1.114838 4.221213 
1 1 1   24   20   21 o   20.741   3.4710   4.7859   1.0039   4.0305   1.9046   5.6279   2.1228   18.982   4.9618   22.501   4.8552 -3.519117 6.942067 
1 1 1   24   20   22 o   14.676   3.1898   1.7952   0.9275  -1.0998   2.0797   4.1257   1.6742   10.049   4.5921   19.302   4.4286 -9.252656 6.379621 
1 1 1   24   20   23 o   36.109   2.5215   13.667   1.2573   18.484   2.7587   9.6338   2.3101   42.075   3.2783   30.143   3.8320 11.93202 5.042921 
1 1 1   24   20   24 o   23.618   3.6492   6.4415   1.1843   6.4850   2.3132   6.3959   2.4269   23.781   5.0196   23.456   5.2981 0.3250103 7.298354 
1 1 1   24   20   25 o   37.487   2.5267   14.955   1.2503   14.583   3.1212   15.203   2.0859   36.649   4.2582   38.326   2.7212 -1.677574 5.053451 
1 1 1   24   20   26 o   16.076   4.0396   2.8825   1.1343   2.0951   1.9876   3.9291   2.6419   14.198   5.2655   17.955   6.1278 -3.756555 8.079299 
1 1 1   24   20   27 o   20.250   3.9728   5.0142   1.1316   5.2101   2.9706   4.8937   1.8278   19.984   6.4978   20.515   4.5730 -0.5307159 7.945683 
1 1 1   24   20   28 o   35.971   2.6909   14.273   1.3433   18.377   2.8662   10.654   2.5283   41.111   3.4859   30.831   4.1002 10.27991 5.381702 
1 1 1   24   20   29 o   30.373   3.0258   10.437   1.2700   9.8734   2.2395   11.176   2.9338   29.864   3.7495   30.882   4.7499 -1.018368 6.051511 
1 1 1   24   20   30 o   49.581   2.6450   26.637   1.7741   32.370   4.4882   22.889   2.9338   53.180   4.2198   45.981   3.1902 7.199192 5.289961 
1 1 1   24   21    0 o  117.933   1.5536  139.513   2.5901  134.858   5.0749  144.365   5.2900  115.926   2.1889  119.939   2.2053 -4.013809 3.107154 
1 1 1   24   21    1 o   56.463   1.3081   31.847   1.0303   33.159   2.3071   30.788   1.8616   57.498   2.0062   55.429   1.6793 2.069595 2.616287 
1 1 1   24   21    2 o   53.625   1.3281   28.759   1.0013   30.023   2.1627   27.669   1.8647   54.711   1.9765   52.539   1.7746 2.172707 2.656234 
1 1 1   24   21    3 o   61.805   1.4363   38.287   1.2218   38.603   2.8293   38.047   2.1504   62.003   2.2816   61.607   1.7452 0.3952942 2.872565 
1 1 1   24   21    4 o   27.986   2.0573   7.7157   0.7903   11.050   1.8616   5.2562   1.3732   33.132   2.8094   22.840   3.0061 10.29204 4.114529 
1 1 1   24   21    5 o   58.978   1.4459   34.739   1.1971   37.395   2.6266   32.514   2.1995   61.028   2.1519   56.928   1.9319 4.100040 2.891869 
1 1 1   24   21    6 o   40.148   1.5980   16.149   0.9005   19.418   1.9200   13.262   1.6957   43.970   2.1833   36.326   2.3340 7.643841 3.196010 
1 1 1   24   21    7 o   13.621   3.1759   1.8114   0.7102   1.9169   1.3947   1.7019   1.4469   13.860   4.4475   13.381   4.5349 0.4797020 6.351748 
1 1 1   24   21    8 o   81.546   1.3875   66.670   1.5979   70.171   3.3300   63.440   3.0720   83.596   1.9917   79.496   1.9322 4.100723 2.774955 
1 1 1   24   21    9 o   79.923   1.4324   64.620   1.5933   59.385   3.4406   69.135   2.9676   76.847   2.2386   83.000   1.7877 -6.152840 2.864836 
1 1 1   24   21   10 o   46.833   1.6820   22.183   1.1051   20.269   2.2979   23.955   2.1289   44.853   2.5615   48.812   2.1807 -3.958527 3.364060 
1 1 1   24   21   11 o  105.406   1.5290  111.533   2.2589  114.149   4.9306  109.320   4.1687  106.503   2.3148  104.309   1.9982 2.193176 3.057952 
1 1 1   24   21   12 o   71.251   1.4832   50.967   1.4822   52.378   3.2287   49.769   2.7402   72.132   2.2380   70.370   1.9470 1.762177 2.966402 
1 1 1   24   21   13 o  114.872   1.5472  131.490   2.4676  145.462   5.7078  120.849   4.3469  120.121   2.3758  109.622   1.9827 10.49907 3.094442 
1 1 1   24   21   14 o   47.107   1.6059   22.142   1.0336   23.888   2.4914   20.905   1.7664   48.626   2.5618   45.588   1.9373 3.038059 3.211836 
1 1 1   24   21   15 o   94.592   1.4649   90.180   1.9592   92.034   3.9076   88.317   3.9291   95.576   2.0442   93.607   2.0987 1.968826 2.929746 
1 1 1   24   21   16 o   90.759   1.4626   82.882   1.8617   85.610   4.0612   80.572   3.4376   92.083   2.2052   89.435   1.9218 2.647697 2.925107 
1 1 1   24   21   17 o   13.478   3.7082   1.1827   0.9808   2.4299   2.4668   0.3594   1.6282   16.122   5.8811   10.835   4.5185 5.286483 7.416490 
1 1 1   24   21   18 o   20.644   3.1721   4.9920   0.9013   2.2825   2.2671   6.7799   1.4961   15.527   5.6406   25.761   2.9037 -10.23441 6.344103 
1 1 1   24   21   19 o   26.493   2.8244   7.3152   1.0539   6.3560   2.0029   8.3804   2.2241   24.645   4.0637   28.341   3.9238 -3.696531 5.648881 
1 1 1   24   21   20 o   14.826   3.6851   1.8938   1.0544   0.1567   2.1934   3.5021   2.0306   11.886   5.1112   17.765   5.3099 -5.878336 7.370191 
1 1 1   24   21   21 o   19.501   3.8134   4.2754   1.1558   2.3931   2.3163   6.1501   2.3071   15.589   5.6977   23.414   5.0699 -7.824167 7.626719 
1 1 1   24   21   22 o   56.370   1.5930   32.301   1.2534   33.334   2.7894   31.457   2.2764   57.094   2.4428   55.647   2.0453 1.446396 3.186020 
1 1 1   24   21   23 o   38.357   2.3734   15.405   1.2795   15.756   2.7494   15.099   2.3931   38.657   3.5562   38.057   3.1441 0.6000748 4.746818 
1 1 1   24   21   24 o   38.602   2.2671   15.613   1.2343   17.443   2.5774   13.932   2.3685   40.795   3.1589   36.408   3.2527 4.386883 4.534195 
1 1 1   24   21   25 o   15.091   4.2223   0.9339   1.5823   4.0427   2.7863  -3.1519   3.6618   18.376   6.2930   11.807   5.6312 6.569017 8.444641 
1 1 1   24   21   26 o   29.518   3.3003   9.9121   1.3100   9.8488   2.9553   9.9625   2.3531   28.795   5.3320   30.242   3.8906 -1.446888 6.600505 
1 1 1   24   21   27 o   27.002   2.9372   8.2093   1.0679   7.9165   2.3777   8.4480   1.9384   26.022   4.7446   27.982   3.4637 -1.960655 5.874348 
1 1 1   24   21   28 o   22.685   3.6458   6.2415   1.1428   6.5280   2.3439   5.9689   2.2303   23.183   5.1861   22.186   5.1256 0.9967461 7.291598 
1 1 1   24   21   29 f   35.137   2.5090   13.685   1.2002   12.583   2.7310   14.549   2.1412   33.335   4.0964   36.939   2.8983 -3.604279 5.017985 
1 1 1   24   21   30 f   13.890   4.5111   0.5309   1.7667   3.7325   4.8937  -1.2780   2.7648   16.988   7.4695   10.792   5.0603 6.195826 9.022188 
1 1 1   24   22    0 f   61.728   1.4331   37.993   1.2347   40.741   2.7802   35.798   2.2211   63.708   2.1820   59.749   1.8587 3.958511 2.866280 
1 1 1   24   22    1 o  110.813   1.5444  122.585   2.3851  130.256   5.3883  116.493   4.2793  113.869   2.3660  107.758   1.9856 6.110687 3.088784 
1 1 1   24   22    2 o   36.248   1.6568   13.290   0.8393   10.789   1.6589   15.852   1.6988   32.758   2.5320   39.737   2.1376 -6.979534 3.313664 
1 1 1   24   22    3 o   69.167   1.2882   47.887   1.2514   49.330   2.7095   46.648   2.3255   70.121   1.9320   68.213   1.7046 1.908195 2.576483 
1 1 1   24   22    4 o   29.544   1.9805   8.6667   0.8147   11.204   1.8493   6.6693   1.4561   33.357   2.7721   25.732   2.8294 7.624109 3.961030 
1 1 1   24   22    5 o   64.326   1.4150   41.662   1.2655   40.298   2.7986   42.787   2.3101   63.337   2.2093   65.316   1.7684 -1.979519 2.829905 
1 1 1   24   22    6 o   50.355   1.4459   25.509   1.0183   24.889   2.2088   26.038   1.8893   49.769   2.2190   50.941   1.8544 -1.172859 2.891849 
1 1 1   24   22    7 o  101.631   1.5012  103.654   2.1549   99.275   4.1503  108.383   4.4820   99.409   2.0875  103.853   2.1579 -4.444061 3.002332 
1 1 1   24   22    8 f   45.815   1.4607   21.106   0.9444   23.052   1.9169   19.215   1.8616   47.905   2.0007   43.724   2.1288 4.181034 2.921454 
1 1 1   24   22    9 o   53.887   1.4115   28.654   1.0508   33.509   2.5006   25.135   1.8125   57.733   2.1657   50.041   1.8110 7.691547 2.823085 
1 1 1   24   22   10 o  100.653   1.5683  101.842   2.1714  102.310   5.0289  101.487   3.8216  100.779   2.4950  100.526   1.9008 0.2523651 3.136554 
1 1 1   24   22   11 o   26.265   2.1019   7.1247   0.7475   6.0180   1.6865   8.0056   1.3425   24.341   3.4644   28.190   2.3811 -3.848780 4.203802 
1 1 1   24   22   12 o  103.121   1.5642  107.246   2.2725  103.407   4.7186  110.813   4.3837  101.299   2.3290  104.943   2.0886 -3.643684 3.128377 
1 1 1   24   22   13 o   18.838   3.0895   3.7657   0.8454   5.1364   1.6712   2.3624   1.7111   22.428   3.7257   15.249   4.9295 7.178150 6.179061 
1 1 1   24   22   14 o   60.510   1.4742   36.768   1.2576   40.910   2.6696   33.079   2.3777   63.719   2.0948   57.302   2.0747 6.417725 2.948343 
1 1 1   24   22   15 o   19.381   3.2047   3.9735   0.9488   6.4082   1.9415   1.6466   1.8555   24.955   3.8900   13.807   5.0941 11.14828 6.409492 
1 1 1   24   22   16 o   23.949   3.3594   6.1392   1.0883   7.2530   2.4330   5.2378   1.9692   25.899   4.8761   21.999   4.6223 3.899931 6.718758 
1 1 1   24   22   17 o   43.983   2.0575   19.418   1.2397   22.029   3.0044   17.584   2.1105   46.353   3.2408   41.613   2.5358 4.740532 4.114997 
1 1 1   24   22   18 o   12.806   3.4743   0.5965   1.0148   2.6788   1.9876  -1.5759   2.0736   15.972   5.3150   9.6393   4.4759 6.332864 6.948610 
1 1 1   24   22   19 o   12.117   3.7785  -0.2712   1.2214   0.2028   2.0275  -0.9892   3.0720   11.568   4.9422   12.666   5.7167 -1.097595 7.556914 
1 1 1   24   22   20 o   41.667   2.1283   18.250   1.2136   14.061   2.5344   22.100   2.3286   36.795   3.4439   46.540   2.5017 -9.744736 4.256679 
1 1 1   24   22   21 o   50.178   1.9005   25.826   1.3486   25.836   2.7126   25.817   2.6819   50.179   2.7029   50.176   2.6725 0.3646851E-02 3.800999 
1 1 1   24   22   22 o   11.705   3.6208  -0.0489   1.1441  -0.3686   2.2579   0.2796   2.3194   11.242   4.9937   12.168   5.2445 -0.9255276 7.241640 
1 1 1   24   22   23 o   19.401   3.4802   4.3093   1.0166   6.4297   2.0982   2.3163   1.9722   23.964   4.5426   14.838   5.2737 9.125288 6.960364 
1 1 1   24   22   24 o   25.290   3.3279   7.1826   1.1575   5.6279   2.2364   8.8504   2.3992   21.999   5.1656   28.581   4.1972 -6.582106 6.655844 
1 1 1   24   22   25 o   47.474   1.9961   23.431   1.3354   21.154   2.5098   26.020   2.8539   45.044   2.7859   49.903   2.8594 -4.858467 3.992230 
1 1 1   24   22   26 o   33.411   2.9837   12.520   1.3625   10.853   2.9891   13.916   2.5037   30.816   4.8499   36.005   3.4768 -5.189606 5.967350 
1 1 1   24   22   27 o   12.353   4.0103  -0.7703   1.6140   0.4454   2.8140  -2.4054   3.7847   12.693   5.6144   12.012   5.7281 0.6811819 8.020698 
1 1 1   24   22   28 o   16.491   3.6445   3.2868   0.9669   4.3592   2.0152   2.2979   1.8586   18.769   5.1954   14.213   5.1126 4.556396 7.289098 
1 1 1   24   22   29 o   14.712   3.9666   2.4953   1.1494   2.7187   2.0552   2.2118   2.6081   14.991   5.3778   14.434   5.8321 0.5570335 7.933108 
1 1 1   24   22   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   23    0 o  144.087   1.7979  208.397   3.6533  217.872   7.7261  199.898   6.9304  147.162   2.6250  141.013   2.4574 6.148712 3.595755 
1 1 1   24   23    1 o   69.779   1.3622   48.702   1.3241   50.335   2.9737   47.392   2.3869   70.808   2.0998   68.750   1.7360 2.058655 2.724491 
1 1 1   24   23    2 o   39.487   1.5038   15.669   0.8264   15.529   1.8371   15.784   1.5022   39.309   2.3367   39.664   1.8936 -0.3550186 3.007636 
1 1 1   24   23    3 o   34.651   1.5876   12.548   0.7345   8.1715   1.5084   16.702   1.4316   28.493   2.6469   40.810   1.7539 -12.31727 3.175267 
1 1 1   24   23    4 o   51.366   1.4305   26.290   1.0315   29.679   2.2764   23.482   1.8862   54.363   2.0937   48.369   1.9498 5.993092 2.860971 
1 1 1   24   23    5 o   98.874   1.5405   97.901   2.1109  101.096   4.8230   95.413   3.7540  100.251   2.4055   97.496   1.9252 2.755783 3.081023 
1 1 1   24   23    6 o   44.019   1.5135   19.240   0.9281   21.909   2.1320   17.182   1.6435   46.676   2.2838   41.363   1.9867 5.313511 3.027003 
1 1 1   24   23    7 o   51.119   1.5608   26.331   1.1247   24.647   2.2917   27.955   2.2088   49.495   2.3151   52.742   2.0939 -3.246490 3.121567 
1 1 1   24   23    8 o   96.533   1.5531   93.741   2.1186   95.951   4.1841   91.475   4.2916   97.699   2.1413   95.367   2.2500 2.331825 3.106101 
1 1 1   24   23    9 o   76.360   1.4330   58.210   1.4895   61.004   3.5942   56.233   2.5436   77.859   2.3082   74.861   1.6989 2.998726 2.865984 
1 1 1   24   23   10 o   73.231   1.4725   54.158   1.5103   50.808   3.2041   57.145   2.8570   71.043   2.2550   75.418   1.8941 -4.374138 2.944948 
1 1 1   24   23   11 o  106.324   1.6620  113.451   2.4859  122.253   5.3852  105.904   4.6172  110.104   2.4455  102.543   2.2513 7.560822 3.324018 
1 1 1   24   23   12 o   63.265   1.4861   40.291   1.3290   40.308   2.7034   40.274   2.6143   63.271   2.1363   63.259   2.0663 0.1262283E-01 2.972132 
1 1 1   24   23   13 o   45.127   1.6663   20.633   1.0567   23.396   2.1228   17.894   2.1043   48.173   2.2032   42.081   2.5003 6.092403 3.332540 
1 1 1   24   23   14 o   36.166   2.2104   13.555   1.1005   10.863   2.3071   16.011   2.1043   32.578   3.5409   39.754   2.6467 -7.176178 4.420738 
1 1 1   24   23   15 o   60.347   1.6201   36.438   1.3539   40.090   3.1549   33.694   2.3716   62.903   2.5078   57.792   2.0518 5.111115 3.240229 
1 1 1   24   23   16 o   44.821   1.8766   19.997   1.1656   24.656   2.7587   16.589   2.0183   49.206   2.8032   40.437   2.4956 8.769028 3.753147 
1 1 1   24   23   17 o   25.214   2.5758   6.7735   0.8664   5.6617   1.8678   7.7353   1.6159   22.931   4.2314   27.497   2.9383 -4.565317 5.151567 
1 1 1   24   23   18 o   38.020   1.8966   14.769   1.0166   14.239   2.0982   15.268   1.9722   37.319   2.8111   38.720   2.5467 -1.401085 3.793187 
1 1 1   24   23   19 o   37.344   2.1788   14.403   1.1407   13.683   2.4177   15.047   2.1596   36.369   3.3238   38.319   2.8180 -1.949501 4.357590 
1 1 1   24   23   20 o   28.410   1.9667   8.2924   0.7867   7.2284   1.5360   9.4095   1.6128   26.508   2.8972   30.311   2.6604 -3.802355 3.933392 
1 1 1   24   23   21 o   26.564   3.3264   7.9310   1.1800   6.2054   2.5375   9.4310   2.2057   23.181   5.5404   29.946   3.6828 -6.764545 6.652762 
1 1 1   24   23   22 o   23.788   3.5911   6.3650   1.1657   8.6446   2.6573   4.5834   2.0767   27.651   4.9873   19.925   5.1683 7.725710 7.182282 
1 1 1   24   23   23 o   10.206   3.3329  -1.5155   1.1439  -0.2765   2.3624  -2.6788   2.2180   11.479   5.1022   8.9330   4.2895 2.545707 6.665780 
1 1 1   24   23   24 o   35.910   2.3839   14.222   1.1172   17.655   2.0275   10.009   2.4883   41.412   2.4480   30.409   4.0914 11.00252 4.767836 
1 1 1   24   23   25 o   15.132   4.0404   2.4452   1.1835   2.5835   2.3685   2.3071   2.3654   15.376   5.7389   14.888   5.6889 0.4876089 8.080719 
1 1 1   24   23   26 o   27.130   2.5538   8.0084   0.9715   9.0317   1.9292   6.9704   1.9569   29.045   3.3210   25.215   3.8804 3.830601 5.107500 
1 1 1   24   23   27 o   11.511   3.7977  -2.2812   1.6237   0.2580   2.7955  -5.7999   3.8738   12.507   5.5557   10.516   5.1791 1.991226 7.595330 
1 1 1   24   23   28 o   19.653   3.8797   4.9416   1.1082   4.9152   2.5928   4.9613   1.9354   19.143   6.0560   20.163   4.8510 -1.019644 7.759374 
1 1 1   24   23   29 o   16.645   3.8200   2.8967   1.3530   5.5357   2.0705  -2.0797   3.9045   21.142   4.9742   12.148   5.7988 8.994122 7.639925 
1 1 1   24   24    0 o   63.268   1.3527   40.408   1.1919   37.577   2.5805   42.839   2.2149   61.172   2.1092   65.363   1.6943 -4.191387 2.705441 
1 1 1   24   24    1 o   66.028   1.3245   43.962   1.2279   38.375   2.4760   49.459   2.4361   61.829   2.0023   70.226   1.7345 -8.396854 2.649085 
1 1 1   24   24    2 o   51.206   1.3297   25.851   0.9387   29.980   2.2456   22.886   1.6128   54.640   2.0549   47.773   1.6880 6.867405 2.659332 
1 1 1   24   24    3 o   43.772   1.5645   19.230   0.9476   19.470   2.1627   19.043   1.6865   43.990   2.4582   43.555   1.9361 0.4342918 3.129060 
1 1 1   24   24    4 o   27.569   2.0528   7.3601   0.7453   9.1730   2.0244   6.3037   1.1796   30.106   3.3622   25.033   2.3562 5.072565 4.105625 
1 1 1   24   24    5 o   35.821   1.8191   12.762   0.8864   13.959   2.1688   11.935   1.4991   37.186   2.9162   34.456   2.1755 2.730087 3.638247 
1 1 1   24   24    6 o   23.106   2.3702   5.2708   0.7492   6.3928   1.8493   4.5066   1.2595   25.090   3.6854   21.122   2.9815 3.968426 4.740408 
1 1 1   24   24    7 o  106.553   1.6559  113.845   2.4671  118.889   5.4743  109.707   4.4913  108.642   2.5194  104.465   2.1497 4.176910 3.311880 
1 1 1   24   24    8 o   15.274   3.3196   2.2741   0.7973   3.5328   1.8401   1.3117   1.4070   18.221   4.9299   12.326   4.4469 5.895133 6.639190 
1 1 1   24   24    9 o   32.244   2.1195   10.709   0.9185   9.4218   2.1443   11.674   1.6067   30.446   3.5214   34.042   2.3598 -3.595133 4.238966 
1 1 1   24   24   10 o   24.626   2.7600   6.5352   0.8752   4.9551   1.9876   7.7783   1.5636   21.518   4.7459   27.734   2.8190 -6.216364 5.520011 
1 1 1   24   24   11 o   17.613   3.4824   3.3122   0.9028   2.7402   2.1135   3.7386   1.5759   16.506   5.4808   18.721   4.2976 -2.214598 6.964812 
1 1 1   24   24   12 o   61.961   1.5463   38.977   1.3387   34.892   2.8109   42.692   2.5559   58.792   2.3905   65.131   1.9621 -6.339809 3.092667 
1 1 1   24   24   13 o   60.604   1.5798   36.841   1.3226   38.891   3.0720   35.291   2.3224   62.012   2.4769   59.196   1.9617 2.816017 3.159639 
1 1 1   24   24   14 o   21.833   3.3627   5.1663   1.0109   4.3131   2.2856   5.8429   1.8125   19.841   5.5464   23.824   3.8039 -3.983301 6.725499 
1 1 1   24   24   15 f   50.977   1.6285   24.834   1.1058   34.922   2.9921   18.920   1.7541   58.660   2.5504   43.295   2.0258 15.36525 3.257047 
1 1 1   24   24   16 o   54.420   1.7368   29.841   1.3263   33.626   2.9338   26.717   2.4207   57.514   2.5505   51.327   2.3582 6.187176 3.473593 
1 1 1   24   24   17 o   42.039   1.8448   18.006   1.0962   17.790   2.1473   18.232   2.2395   41.792   2.5690   42.285   2.6481 -0.4923668 3.689502 
1 1 1   24   24   18 o   13.737   3.6464   1.5980   0.9750   1.0045   2.1535   2.0890   1.7818   13.035   5.2860   14.439   5.0242 -1.403890 7.292753 
1 1 1   24   24   19 o   16.526   4.2375   2.5190   1.3535   3.7939   2.3040   0.7035   3.2809   18.367   5.6901   14.685   6.2806 3.682876 8.474907 
1 1 1   24   24   20 o   15.189   3.5075   2.4786   0.8707   2.7648   1.7172   2.1842   1.7664   15.850   4.9129   14.527   5.0075 1.322801 7.015088 
1 1 1   24   24   21 o   34.769   2.4379   12.649   1.1917   13.210   2.5713   12.165   2.2211   35.395   3.6322   34.142   3.2527 1.253296 4.875753 
1 1 1   24   24   22 f   16.909   3.9366   3.2330   1.0734   2.9092   1.9077   3.6495   2.4545   16.073   5.2059   17.745   5.9064 -1.672384 7.873225 
1 1 1   24   24   23 o   21.600   3.7522   5.4444   1.1372   6.2269   2.4177   4.7493   2.1473   23.066   5.3416   20.134   5.2710 2.932608 7.504382 
1 1 1   24   24   24 o   9.8522   3.3618  -2.3108   1.1622  -1.1366   1.6620  -5.0411   3.8646   8.6188   4.0040   11.086   5.4015 -2.466835 6.723673 
1 1 1   24   24   25 o   50.118   2.2018   26.852   1.5340   22.484   3.1580   30.978   2.9829   45.800   3.4476   54.436   2.7398 -8.636131 4.403681 
1 1 1   24   24   26 o   44.493   2.1627   21.035   1.3136   21.556   3.1058   20.653   2.2764   44.558   3.4851   44.428   2.5618 0.1295624 4.325416 
1 1 1   24   24   27 o   14.978   4.0029   2.5172   1.1671   2.8600   2.2671   2.1535   2.4054   15.545   5.6412   14.410   5.6805 1.135519 8.005735 
1 1 1   24   24   28 o   41.129   2.6217   18.767   1.5233   18.386   3.0966   19.135   2.9983   40.601   3.8134   41.657   3.5988 -1.055645 5.243365 
1 1 1   24   24   29 o   14.297   4.2352   1.9339   1.2783   4.4605   3.6649   0.5806   1.9630   17.462   6.9711   11.132   4.8117 6.330236 8.470483 
1 1 1   24   25    0 o   25.377   1.8658   6.1097   0.6334   9.6676   1.6712   3.9383   1.0199   30.976   2.6975   19.777   2.5785 11.19907 3.731628 
1 1 1   24   25    1 o   70.932   1.2660   50.667   1.2484   48.713   2.7556   52.285   2.2825   69.650   1.9782   72.213   1.5804 -2.562912 2.531939 
1 1 1   24   25    2 o   43.855   1.4212   19.302   0.8791   17.200   1.6988   21.556   1.8217   41.378   2.0528   46.331   1.9659 -4.953072 2.842341 
1 1 1   24   25    3 o   39.033   1.5133   15.315   0.8248   15.299   1.8155   15.329   1.5114   38.995   2.3279   39.071   1.9342 -0.7567215E-01 3.026614 
1 1 1   24   25    4 o   29.842   2.1476   9.0654   0.8422   8.6907   2.1258   9.3112   1.3947   29.261   3.6325   30.423   2.2921 -1.162594 4.295262 
1 1 1   24   25    5 o   72.387   1.3961   52.495   1.3855   53.588   3.2563   51.686   2.4115   72.996   2.2305   71.778   1.6799 1.218933 2.792289 
1 1 1   24   25    6 o   59.127   1.4363   34.489   1.1814   43.337   2.7402   27.783   2.0767   65.664   2.0865   52.590   1.9744 13.07383 2.872601 
1 1 1   24   25    7 o   19.519   3.0691   4.3277   0.8485   1.6773   2.1166   6.1010   1.4162   14.464   5.4198   24.573   2.8815 -10.10968 6.138218 
1 1 1   24   25    8 o   37.671   2.0332   14.355   1.0764   14.257   2.2948   14.441   2.0275   37.523   3.0578   37.819   2.6805 -0.2963257 4.066414 
1 1 1   24   25    9 o   45.067   1.8169   20.796   1.1095   18.647   2.5620   22.438   1.9569   42.910   2.9853   47.224   2.0719 -4.313900 3.633861 
1 1 1   24   25   10 o   52.982   1.6487   28.560   1.2088   25.937   2.6481   30.763   2.2241   50.668   2.6131   55.296   2.0111 -4.627827 3.297417 
1 1 1   24   25   11 o   34.387   2.1406   12.019   1.0360   11.726   2.1750   12.285   1.9784   33.956   3.2026   34.818   2.8410 -0.8620644 4.281135 
1 1 1   24   25   12 o   36.058   2.2628   13.356   1.1395   11.204   2.3101   15.452   2.2487   33.103   3.4893   39.012   2.8821 -5.909241 4.525664 
1 1 1   24   25   13 o   13.542   3.4329   1.2979   0.9388  -0.5468   2.1473   2.7310   1.6681   11.047   4.8929   16.038   4.8165 -4.991308 6.865788 
1 1 1   24   25   14 o   46.001   1.5666   21.120   0.9653   22.874   2.4392   19.971   1.5974   47.475   2.5689   44.528   1.7938 2.946964 3.133201 
1 1 1   24   25   15 o   10.226   3.0691  -0.3661   0.8137  -1.6589   1.4746   1.2257   1.8155   7.6397   3.6130   12.813   4.9622 -5.173067 6.138156 
1 1 1   24   25   16 o   21.520   3.1181   5.0038   0.9346   6.4666   1.9261   3.6250   1.8155   24.915   3.8654   18.124   4.8939 6.791302 6.236249 
1 1 1   24   25   17 o   21.586   3.1988   5.0026   0.8965   5.1087   2.3409   4.9367   1.4531   21.301   5.4676   21.872   3.3218 -0.5710030 6.397581 
1 1 1   24   25   18 o   13.296   3.7233   1.1166   1.0755   0.0829   2.3654   1.9784   1.9722   12.175   5.2725   14.417   5.2586 -2.241891 7.446645 
1 1 1   24   25   19 o   17.219   3.5319   3.1452   1.0073   5.2255   2.0521   1.1397   1.9784   21.611   4.8651   12.826   5.1214 8.785226 7.063853 
1 1 1   24   25   20 o   18.634   3.8118   3.9787   1.0794   3.1672   2.2026   4.7585   2.1166   16.876   5.5951   20.392   5.1782 -3.516937 7.623631 
1 1 1   24   25   21 o   26.434   2.3822   7.3452   0.8763   7.1823   1.9323   7.4803   1.6036   26.033   3.7112   26.835   2.9878 -0.8022022 4.764494 
1 1 1   24   25   22 o   35.004   2.5335   13.143   1.2288   10.233   2.4484   16.076   2.4668   30.838   3.9697   39.169   3.1489 -8.330574 5.066983 
1 1 1   24   25   23 o   12.420   3.5897   1.0157   0.9749   0.7956   2.3900   1.1674   1.6466   12.827   5.4180   12.013   4.7106 0.8132954 7.179450 
1 1 1   24   25   24 o   19.642   4.0286   4.6347   1.1946   6.5894   2.7218   3.1058   2.1289   23.025   5.8872   16.258   5.5007 6.766369 8.057102 
1 1 1   24   25   25 o   40.625   2.3161   17.741   1.3157   15.409   2.6911   19.971   2.5743   37.758   3.5636   43.493   2.9595 -5.735020 4.632254 
1 1 1   24   25   26 o   16.635   3.8005   3.3839   1.0103   3.2963   2.4177   3.4468   1.7357   16.369   5.8368   16.901   4.8690 -0.5316696 7.601009 
1 1 1   24   25   27 o   22.586   4.1939   6.7784   1.3764   5.7201   2.9338   7.7138   2.5928   20.329   6.4431   24.843   5.3704 -4.514791 8.387776 
1 1 1   24   25   28 o   13.391   3.6629   1.4154   1.0109  -0.3379   1.6927   4.0151   2.5098   9.4062   4.2446   17.376   5.9709 -7.969984 7.325860 
1 1 1   24   26    0 o   25.534   2.1244   6.5754   0.7659   7.0871   1.5974   6.1041   1.4715   26.486   3.0157   24.582   2.9930 1.903561 4.248794 
1 1 1   24   26    1 o   23.223   2.5675   5.7417   0.7504   4.7800   1.8432   6.4020   1.2657   21.235   4.4796   25.212   2.5100 -3.977409 5.134928 
1 1 1   24   26    2 o   63.451   1.3512   40.278   1.2000   42.234   2.6542   38.664   2.1903   64.833   2.0470   62.070   1.7644 2.762344 2.702440 
1 1 1   24   26    3 o   58.248   1.3174   34.018   1.0710   34.545   2.3747   33.586   1.9507   58.637   2.0249   57.860   1.6857 0.7776985 2.634729 
1 1 1   24   26    4 o   54.433   1.4103   29.560   1.0707   31.921   2.4207   27.688   1.9200   56.348   2.1480   52.517   1.8280 3.830486 2.820541 
1 1 1   24   26    5 o   59.921   1.4417   35.705   1.2086   41.060   2.7249   31.436   2.1719   63.902   2.1321   55.939   1.9413 7.962326 2.883466 
1 1 1   24   26    6 o   31.493   2.0307   10.278   0.8517   8.6569   1.9937   11.486   1.4868   29.202   3.4137   33.785   2.2005 -4.583275 4.061486 
1 1 1   24   26    7 o   64.898   1.4444   42.512   1.2525   41.567   3.0812   43.159   2.1105   64.218   2.3990   65.578   1.6091 -1.360222 2.888718 
1 1 1   24   26    8 o   66.955   1.6089   44.641   1.4901   49.561   3.4929   40.980   2.5989   70.085   2.4919   63.825   2.0360 6.260284 3.217852 
1 1 1   24   26    9 o   12.691   3.8329   0.0937   1.2168   0.5222   2.2426  -0.4147   2.6604   12.780   5.3146   12.603   5.5245 0.1772680 7.665811 
1 1 1   24   26   10 o   13.187   3.0668   1.4273   0.7251  -0.7311   2.2671   2.4422   1.0660   11.203   4.9884   15.170   3.5690 -3.967282 6.133683 
1 1 1   24   26   11 o   37.541   2.0133   14.249   1.0214   14.626   2.4883   13.987   1.7326   37.869   3.2855   37.213   2.3279 0.6551704 4.026603 
1 1 1   24   26   12 o   16.730   4.0456   2.3683   1.3026   4.4298   2.3409  -0.2181   2.9368   20.105   5.6108   13.355   5.8298 6.749300 8.091220 
1 1 1   24   26   13 o   40.668   1.9524   16.461   1.1002   20.542   2.6051   13.477   1.9046   44.903   2.9008   36.433   2.6139 8.469604 3.904705 
1 1 1   24   26   14 o   42.065   1.9280   17.935   1.1281   18.751   2.5528   17.289   2.0214   42.847   2.9790   41.283   2.4482 1.563946 3.855916 
1 1 1   24   26   15 o   28.515   2.7672   9.1198   0.9799   13.391   1.9415   4.7677   1.9784   36.237   2.6789   20.793   4.8429 15.44385 5.534491 
1 1 1   24   26   16 o   38.912   2.1660   15.605   1.1687   14.988   2.5958   16.110   2.1258   38.090   3.4075   39.734   2.6751 -1.643795 4.332093 
1 1 1   24   26   17 o   45.830   1.8613   21.419   1.1784   21.787   2.7034   21.135   2.0890   46.060   2.9346   45.601   2.2905 0.4594536 3.722654 
1 1 1   24   26   18 o   21.076   3.6328   5.0135   1.0744   5.0473   2.1473   4.9797   2.1504   21.153   5.1228   20.998   5.1522 0.1544781 7.265522 
1 1 1   24   26   19 o   15.215   3.8234   2.3670   1.0381   2.0459   2.1074   2.6788   2.0459   14.618   5.4218   15.812   5.3925 -1.193974 7.646867 
1 1 1   24   26   20 o   28.540   2.5645   8.6188   1.0249   8.2821   2.1903   8.9149   1.9261   27.885   3.9275   29.195   3.2988 -1.309868 5.129063 
1 1 1   24   26   21 o   31.434   2.3212   10.372   1.0309   11.053   2.1074   9.7198   2.0183   32.460   3.2461   30.407   3.3188 2.052738 4.642365 
1 1 1   24   26   22 o   14.995   4.1003   2.1264   1.2323   2.5344   2.6173   1.7633   2.3286   15.788   5.9983   14.202   5.5921 1.586558 8.200701 
1 1 1   24   26   23 o   16.461   3.8614   3.0566   1.0187   4.3223   2.4914   2.1811   1.7234   18.768   5.9364   14.154   4.9396 4.613523 7.722721 
1 1 1   24   26   24 o   38.869   2.5881   16.202   1.4043   17.910   3.1734   14.847   2.5190   40.476   3.9201   37.262   3.3801 3.213413 5.176133 
1 1 1   24   26   25 o   24.389   3.3853   7.1206   1.1409   4.2977   2.1934   10.181   2.3777   18.478   5.5178   30.300   3.9236 -11.82271 6.770580 
1 1 1   24   26   26 o   44.990   1.9951   21.501   1.2548   18.211   2.5344   24.727   2.4852   41.346   3.0649   48.635   2.5550 -7.288837 3.990163 
1 1 1   24   26   27 o   15.344   3.9918   2.5809   1.2372   0.6359   2.4576   4.5527   2.4914   12.196   5.3283   18.492   5.9453 -6.295839 7.983545 
1 1 1   24   26   28 o   33.834   2.6481   12.883   1.2453   13.339   2.2979   12.343   2.7187   34.910   3.2911   32.759   4.1496 2.151310 5.296284 
1 1 1   24   27    0 o   50.869   1.3326   26.175   0.9442   23.829   2.0244   28.226   1.7695   48.695   2.0787   53.043   1.6680 -4.348278 2.665174 
1 1 1   24   27    1 o   73.735   1.3693   54.850   1.4066   52.027   3.0659   57.244   2.5989   71.941   2.1308   75.530   1.7205 -3.589241 2.738682 
1 1 1   24   27    2 o   42.751   1.4437   17.774   0.8346   22.020   2.1350   15.050   1.3701   46.781   2.2820   38.722   1.7692 8.058964 2.887431 
1 1 1   24   27    3 o   18.492   2.7293   3.3609   0.7116   6.1870   1.7725   1.4653   1.1889   24.677   3.5914   12.307   4.1106 12.37035 5.458525 
1 1 1   24   27    4 o   67.108   1.3922   45.623   1.3038   40.655   2.7464   50.113   2.4822   63.568   2.1602   70.649   1.7567 -7.080845 2.784304 
1 1 1   24   27    5 o   42.356   1.6121   17.771   0.9149   19.664   2.3255   16.543   1.5084   44.135   2.6345   40.577   1.8586 3.557999 3.224168 
1 1 1   24   27    6 o   53.852   1.4004   28.258   1.0343   36.569   2.5528   22.598   1.7388   60.281   2.1175   47.424   1.8332 12.85674 2.800763 
1 1 1   24   27    7 o   64.401   1.4356   41.937   1.2814   39.850   2.8447   43.647   2.3316   62.889   2.2616   65.914   1.7687 -3.024120 2.871130 
1 1 1   24   27    8 o   11.911   3.5068   0.4274   0.9618   0.6851   2.1811   0.2243   1.7203   12.868   5.2851   10.955   4.6105 1.913063 7.013512 
1 1 1   24   27    9 o   20.927   3.0580   4.4342   0.8902   7.3974   2.1596   2.3562   1.5145   26.827   4.0251   15.026   4.6049 11.80061 6.116080 
1 1 1   24   27   10 o   84.288   1.6128   72.119   1.9072   64.420   3.9168   79.426   3.7171   79.816   2.4537   88.760   2.0939 -8.944176 3.225662 
1 1 1   24   27   11 o   13.686   3.4226   1.4620   0.9037  -0.2949   2.3040   2.5958   1.4868   11.766   5.1496   15.606   4.5099 -3.839488 6.845296 
1 1 1   24   27   12 o   43.453   1.8740   19.055   1.0605   19.719   2.7894   18.647   1.7111   43.913   3.1760   42.992   1.9900 0.9212875 3.747947 
1 1 1   24   27   13 o   24.113   3.1956   6.3716   1.0330   4.8753   2.2487   7.6431   1.9108   20.979   5.3435   27.248   3.5063 -6.268797 6.391133 
1 1 1   24   27   14 o   20.610   3.2352   4.6457   0.9226   5.6863   1.9169   3.6803   1.7787   22.938   4.3365   18.282   4.8023 4.655766 6.470482 
1 1 1   24   27   15 o   20.234   3.4255   4.5284   0.9684   4.1656   1.9384   4.8906   1.9354   19.380   4.9760   21.088   4.7090 -1.708498 6.850925 
1 1 1   24   27   16 o   16.784   3.6140   2.7724   0.8786   5.0135   2.4791   1.5421   1.3609   20.984   5.7423   12.584   4.3897 8.400003 7.227975 
1 1 1   24   27   17 o   11.837   3.8106  -1.0492   1.3640  -1.0015   2.3992  -1.1121   3.1611   11.019   5.0053   12.654   5.7472 -1.634930 7.621190 
1 1 1   24   27   18 o   19.667   3.7032   4.4275   1.0683   3.4191   2.2579   5.3330   2.0275   17.492   5.6635   21.842   4.7729 -4.350576 7.406415 
1 1 1   24   27   19 o   46.074   2.0640   21.900   1.3221   22.610   2.9829   21.335   2.3747   46.585   3.2016   45.562   2.6059 1.022503 4.128076 
1 1 1   24   27   20 o   13.792   3.5275   1.3107   1.0449  -1.1459   2.3101   3.3393   1.9077   10.504   4.8164   17.081   5.1551 -6.576904 7.055002 
1 1 1   24   27   21 o   32.331   2.4182   11.187   1.0767   8.3435   2.1412   14.064   2.1658   27.918   3.8348   36.744   2.9471 -8.826462 4.836412 
1 1 1   24   27   22 o   30.939   2.6447   9.9820   1.1024   11.987   2.8140   8.6907   1.8125   33.121   4.2479   28.756   3.1515 4.365746 5.289318 
1 1 1   24   27   23 o   23.780   3.3871   6.2901   1.1031   3.8953   1.8678   9.7444   2.6941   18.111   4.9967   29.449   4.5742 -11.33800 6.774269 
1 1 1   24   27   24 o   13.622   3.9608   1.3746   1.2618   0.3379   2.7126   2.2764   2.3593   12.560   5.5393   14.684   5.6629 -2.124022 7.921602 
1 1 1   24   27   25 o   69.124   1.9369   50.433   1.8837   45.469   3.8031   55.305   3.7325   65.532   2.9017   72.715   2.5665 -7.182381 3.873888 
1 1 1   24   27   26 o   20.789   3.3149   5.3201   0.9707   3.7755   2.2026   6.5372   1.7357   17.176   5.5951   24.402   3.5564 -7.226044 6.629766 
1 1 1   24   27   27 o   13.200   3.7579   1.1614   1.1686  -0.8632   2.2180   3.4161   2.4699   10.105   4.6678   16.296   5.8906 -6.191180 7.515826 
1 1 1   24   28    0 o   45.864   1.5740   21.024   0.9982   22.346   2.3163   20.023   1.7541   47.090   2.4594   44.638   1.9648 2.452286 3.147920 
1 1 1   24   28    1 o   88.011   1.4377   77.962   1.7659   76.987   3.8799   78.775   3.2410   87.461   2.2181   88.562   1.8298 -1.100304 2.875411 
1 1 1   24   28    2 o   34.370   1.7319   11.939   0.8027   11.732   1.9384   12.085   1.3701   34.067   2.8450   34.673   1.9758 -0.6060486 3.463809 
1 1 1   24   28    3 o   91.054   1.4460   82.571   1.8207   90.126   4.2547   76.920   3.1826   94.604   2.2487   87.504   1.8185 7.100327 2.892018 
1 1 1   24   28    4 o   17.045   3.1302   3.0962   0.7415   2.7863   1.8555   3.3024   1.2349   16.392   5.1121   17.699   3.6138 -1.306793 6.260404 
1 1 1   24   28    5 o   40.530   1.6704   17.046   0.8683   14.592   2.1995   18.647   1.4346   37.966   2.8967   43.095   1.6645 -5.128368 3.340891 
1 1 1   24   28    6 o   17.392   3.0008   3.2646   0.7394   2.1350   1.8708   4.0028   1.2227   14.921   5.1524   19.864   3.0776 -4.942550 6.001607 
1 1 1   24   28    7 o   15.347   3.4429   2.2329   0.7737   3.5819   2.1842   1.4930   1.1981   18.336   5.5124   12.359   4.1265 5.976626 6.885870 
1 1 1   24   28    8 f   40.569   1.8762   17.182   0.9956   14.229   2.3992   19.277   1.7019   37.380   3.2092   43.758   1.9447 -6.377716 3.752431 
1 1 1   24   28    9 o   30.959   2.5270   10.366   0.9758   7.7230   2.4422   12.125   1.6251   27.277   4.4767   34.641   2.3456 -7.363832 5.053959 
1 1 1   24   28   10 o   20.435   3.1518   4.3517   0.8422   5.3729   2.1780   3.7079   1.3732   22.207   5.0212   18.662   3.8108 3.544762 6.303546 
1 1 1   24   28   11 o   46.728   1.7853   23.141   1.0575   18.220   2.6419   26.425   1.7633   42.221   3.1287   51.235   1.7208 -9.013531 3.570691 
1 1 1   24   28   12 o   21.996   3.0861   5.1250   0.9077   6.0733   2.1350   4.4237   1.5790   23.672   4.6761   20.320   4.0286 3.352062 6.172128 
1 1 1   24   28   13 o   20.816   3.5244   4.7534   1.0081   5.1732   2.3163   4.4298   1.7848   21.507   5.3906   20.126   4.5418 1.381348 7.048841 
1 1 1   24   28   14 o   26.431   2.7788   7.4735   0.9899   5.8491   1.9999   9.0655   1.9599   23.206   4.4685   29.656   3.3045 -6.449896 5.557581 
1 1 1   24   28   15 f   26.780   2.4609   7.4354   0.9305   8.0578   1.8954   6.8352   1.8278   27.904   3.3963   25.657   3.5621 2.247236 4.921745 
1 1 1   24   28   16 o   25.415   3.1525   7.6166   0.8906   5.2101   2.5774   8.8873   1.3609   21.275   5.8697   29.555   2.3023 -8.280130 6.305034 
1 1 1   24   28   17 o   69.199   1.6145   48.680   1.5770   51.453   3.3116   46.160   3.0106   71.050   2.3305   67.347   2.2351 3.702637 3.229063 
1 1 1   24   28   18 o   23.956   2.9509   6.2824   0.9611   7.1946   1.8555   5.3023   1.9937   26.181   3.5436   21.730   4.7196 4.450556 5.901877 
1 1 1   24   28   19 o   12.377   3.7789  -0.0737   1.2592   1.5206   2.5559  -1.6220   2.4822   14.248   5.7667   10.506   4.8854 3.742744 7.557895 
1 1 1   24   28   20 o   45.513   1.8229   21.395   1.1697   20.899   2.4269   21.857   2.2579   44.934   2.7005   46.092   2.4494 -1.157513 3.645837 
1 1 1   24   28   21 f   14.704   3.9687   2.0791   1.1352   2.5958   2.5313   1.6589   2.0582   15.789   5.9249   13.620   5.2817 2.168571 7.937306 
1 1 1   24   28   22 o   12.547   3.4451   0.8416   0.9338  -0.8264   1.6312   3.0751   2.1842   8.8524   4.0542   16.241   5.5712 -7.388392 6.890158 
1 1 1   24   28   23 o   11.738   3.6455   0.0927   1.1804  -0.6820   2.5989   0.7373   2.1627   11.361   5.1735   12.115   5.1375 -0.7537785 7.290984 
1 1 1   24   28   24 o   23.942   3.5892   6.9481   1.1734   6.9611   2.2180   6.9335   2.4914   24.235   4.7451   23.648   5.3863 0.5874329 7.178370 
1 1 1   24   28   25 o   15.297   4.0562   2.5512   1.1861   4.1687   2.7494   1.3240   2.0859   17.892   6.2396   12.702   5.1846 5.189335 8.112498 
1 1 1   24   28   26 o   13.171   3.7987   1.1250   1.2239   2.6143   2.0398  -1.1090   3.0597   14.791   5.3526   11.551   5.3918 3.240417 7.597442 
1 1 1   24   28   27 o   13.017   3.7305   1.6415   1.0743   2.1197   2.1719   1.1735   2.1258   13.782   5.4089   12.251   5.1392 1.531259 7.461038 
1 1 1   24   29    0 o   74.279   1.3001   55.485   1.3578   47.029   2.6266   64.533   2.8109   68.400   1.9200   80.159   1.7533 -11.75887 2.600101 
1 1 1   24   29    1 o   12.261   3.7460   0.1081   1.0189  -0.1321   1.5237   0.5929   3.0751   9.8031   4.2383   14.719   6.1781 -4.916169 7.492100 
1 1 1   24   29    2 o   28.341   1.8261   8.2428   0.7060   7.1608   1.5821   9.1146   1.2749   26.589   2.9751   30.092   2.1183 -3.503351 3.652146 
1 1 1   24   29    3 o   73.120   1.4029   53.747   1.4126   54.027   3.2625   53.533   2.4914   73.233   2.2275   73.008   1.7062 0.2251968 2.805857 
1 1 1   24   29    4 o   69.753   1.4168   48.520   1.3684   52.663   3.1795   45.389   2.4023   72.301   2.1988   67.206   1.7873 5.094620 2.833573 
1 1 1   24   29    5 o   83.996   1.4320   70.598   1.6570   74.262   3.8769   67.864   2.8938   85.821   2.2587   82.172   1.7608 3.648026 2.863955 
1 1 1   24   29    6 o   20.314   2.5446   4.2849   0.7053   4.3100   1.5514   4.2639   1.2933   20.156   3.9902   20.472   3.1587 -0.3156452 5.089151 
1 1 1   24   29    7 o   50.657   1.4406   26.198   1.0030   23.138   2.2180   28.723   1.8309   47.865   2.3169   53.449   1.7128 -5.583977 2.881248 
1 1 1   24   29    8 f   25.542   2.7106   6.8461   0.8829   6.5925   2.2211   7.0134   1.4653   24.800   4.6497   26.285   2.7874 -1.485231 5.421201 
1 1 1   24   29    9 o   33.544   2.2561   11.592   1.0421   10.691   2.3286   12.322   1.8862   32.254   3.6097   34.833   2.7075 -2.578690 4.512271 
1 1 1   24   29   10 o   43.117   1.7982   18.235   1.0350   22.278   2.7187   15.750   1.6712   46.749   2.9078   39.485   2.1162 7.264896 3.596312 
1 1 1   24   29   11 f   33.716   2.2737   11.718   0.9958   11.369   2.5713   11.938   1.6251   33.116   3.8822   34.317   2.3677 -1.201710 4.547308 
1 1 1   24   29   12 o   20.398   3.4486   4.6274   0.9743   4.0704   2.2211   5.0627   1.7357   19.119   5.5079   21.678   4.1514 -2.559042 6.897163 
1 1 1   24   29   13 o   38.643   2.1684   14.896   1.1363   18.125   2.8723   12.783   1.8801   41.884   3.4289   35.402   2.6553 6.481853 4.336785 
1 1 1   24   29   14 o   43.730   1.6520   19.075   0.9898   22.039   2.4084   17.007   1.6804   46.478   2.5909   40.981   2.0502 5.497501 3.303985 
1 1 1   24   29   15 o   25.628   3.0388   6.6464   1.0268   9.9625   2.7279   4.6449   1.6466   30.587   4.4593   20.669   4.1294 9.918350 6.077575 
1 1 1   24   29   16 o   10.868   3.5676  -1.9486   1.3290  -0.7373   2.3531  -3.5205   3.0536   11.151   5.0197   10.586   5.0710 0.5651836 7.135263 
1 1 1   24   29   17 o   48.010   1.9334   23.692   1.3098   24.324   2.7433   23.114   2.5068   48.578   2.8236   47.442   2.6419 1.135723 3.866859 
1 1 1   24   29   18 o   14.470   3.6017   1.9590   0.9883   3.3761   1.9569   0.5130   1.9968   17.196   5.2273   11.744   4.9562 5.452009 7.203388 
1 1 1   24   29   19 o   31.751   2.7053   10.926   1.1633   9.6338   2.6450   11.941   2.0767   29.686   4.4549   33.815   3.0706 -4.129091 5.410644 
1 1 1   24   29   20 o   12.310   3.8703  -0.3708   1.3188   0.7803   2.0214  -2.5313   3.7939   12.133   5.0456   12.488   5.8702 -0.3551311 7.740588 
1 1 1   24   29   21 o   39.595   2.5270   16.683   1.4085   18.727   3.0413   14.921   2.6235   41.794   3.6384   37.395   3.5078 4.399593 5.053980 
1 1 1   24   29   22 o   14.434   3.3947   1.3405   1.0006  -1.5698   1.7818   5.0688   2.2825   8.5054   4.0053   20.363   5.4822 -11.85737 6.789496 
1 1 1   24   29   23 o   10.388   3.2007  -0.4950   0.9660  -3.1242   2.5774   1.0813   1.5452   9.3332   4.5135   11.442   4.5395 -2.108762 6.401469 
1 1 1   24   29   24 o   22.156   3.2915   5.7140   0.9837   6.5280   2.2548   5.0842   1.7449   23.336   4.9782   20.976   4.3073 2.360332 6.582967 
1 1 1   24   29   25 o   28.350   2.7843   8.7967   1.0752   10.608   2.6696   7.5755   1.8002   30.353   4.3976   26.346   3.4164 4.006369 5.568687 
1 1 1   24   29   26 o   12.856   4.0964   0.1505   1.5752   1.1704   2.5528  -1.4930   4.1134   12.927   5.5349   12.784   6.0404 0.1435547 8.192835 
1 1 1   24   30    0 o   18.756   2.6565   3.9745   0.6164   2.5375   1.6527   4.8292   0.9830   15.621   4.8152   21.891   2.2453 -6.270108 5.312994 
1 1 1   24   30    1 o   46.721   1.3941   22.272   0.8813   20.048   2.0459   23.955   1.5483   44.592   2.2941   48.849   1.5848 -4.256432 2.788228 
1 1 1   24   30    2 o   72.224   1.3798   52.421   1.3924   53.170   3.0720   51.800   2.5467   72.657   2.1140   71.791   1.7737 0.8664169 2.759541 
1 1 1   24   30    3 f   73.451   1.4141   53.585   1.4199   59.213   3.4406   49.631   2.4177   76.626   2.2451   70.275   1.7201 6.351265 2.828293 
1 1 1   24   30    4 o   23.554   2.6375   6.2319   0.7757   3.5420   1.7019   8.4849   1.4254   18.134   4.6664   28.974   2.4598 -10.84085 5.274991 
1 1 1   24   30    5 o   23.090   2.1526   5.0303   0.6564   8.2852   1.8033   3.1672   1.0322   28.522   3.1612   17.658   2.9227 10.86405 4.305273 
1 1 1   24   30    6 o   27.294   2.2123   7.6083   0.7781   7.5110   2.0521   7.6677   1.2534   27.035   3.7953   27.554   2.2744 -0.5192051 4.424582 
1 1 1   24   30    7 o   15.645   2.9956   2.1999   0.7599   5.0627   1.8678   0.2365   1.2810   21.701   4.4566   9.5892   4.0041 12.11143 5.991119 
1 1 1   24   30    8 o   27.778   2.2203   7.9260   0.8405   7.6032   1.9599   8.1684   1.4715   27.186   3.6047   28.370   2.5934 -1.184410 4.440680 
1 1 1   24   30    9 o   34.132   1.8322   11.587   0.8648   14.073   2.0613   9.7905   1.4899   37.182   2.7719   31.082   2.3967 6.099924 3.664400 
1 1 1   24   30   10 o   34.543   2.2868   11.881   1.0757   14.770   2.7003   9.9686   1.7879   37.831   3.5688   31.254   2.8603 6.577898 4.573618 
1 1 1   24   30   11 o   44.193   1.7925   19.942   1.0794   19.455   2.5344   20.303   1.8801   43.601   2.9064   44.786   2.0989 -1.185596 3.585045 
1 1 1   24   30   12 o   28.797   2.4618   8.3962   0.9313   9.4402   2.4668   7.7629   1.4961   30.017   4.1091   27.577   2.7126 2.440025 4.923674 
1 1 1   24   30   13 o   15.598   3.6057   2.5688   0.9035   2.6296   2.0797   2.5221   1.5974   15.896   5.4368   15.301   4.7375 0.5942345 7.211340 
1 1 1   24   30   14 o   19.219   3.4544   4.1028   0.9551   5.3391   2.0152   2.9891   1.8155   21.951   4.7256   16.486   5.0398 5.464895 6.908702 
1 1 1   24   30   15 o   56.362   1.7244   31.513   1.3024   37.512   3.3700   27.734   2.1228   60.435   2.7881   52.289   2.0298 8.145443 3.448724 
1 1 1   24   30   16 f   23.641   2.8961   5.7485   0.8576   7.2929   2.4238   4.9029   1.3271   25.521   4.9245   21.761   3.0493 3.759834 5.792138 
1 1 1   24   30   17 o   40.328   2.0236   16.947   1.1397   13.947   2.2764   19.956   2.2825   36.605   3.1094   44.051   2.5907 -7.446285 4.047227 
1 1 1   24   30   18 o   44.688   2.0501   20.739   1.2726   20.721   2.8477   20.754   2.3009   44.489   3.2005   44.887   2.5630 -0.3983269 4.100290 
1 1 1   24   30   19 o   15.006   3.6758   2.0113   1.0993  -0.2765   2.3316   4.0520   2.0797   11.418   5.0727   18.593   5.3211 -7.175735 7.351570 
1 1 1   24   30   20 o   56.965   1.7167   33.270   1.3710   35.810   3.0259   31.165   2.5068   58.840   2.5713   55.091   2.2751 3.749657 3.433325 
1 1 1   24   30   21 o   18.266   4.0793   4.0763   1.2234   2.9000   2.5928   5.1272   2.3163   16.050   6.0017   20.482   5.5264 -4.431534 8.158513 
1 1 1   24   30   22 o   42.586   2.2692   19.312   1.3655   20.546   2.7986   18.137   2.6665   43.933   3.1851   41.240   3.2329 2.693024 4.538355 
1 1 1   24   30   23 o   31.565   3.0804   11.499   1.3031   8.9887   2.6358   13.953   2.5774   27.401   4.9946   35.730   3.6068 -8.328228 6.160789 
1 1 1   24   30   24 o   20.686   3.5829   5.1390   1.0292   3.8001   1.7971   6.9335   2.4084   17.639   4.9140   23.733   5.2155 -6.094013 7.165867 
1 1 1   24   30   25 o   15.074   3.7884   2.6683   1.0674   3.4806   1.8524   1.5636   2.5190   16.703   5.0876   13.446   5.6146 3.257928 7.576764 
1 1 1   24   30   26 o   14.018   4.2275   1.1760   1.6096   3.0198   2.5405  -2.0122   4.3930   15.388   5.8911   12.648   6.0647 2.739481 8.454918 
1 1 1   24   31    0 o   38.188   1.3338   14.039   0.6729   17.858   1.8248   11.809   1.0660   42.085   2.1680   34.291   1.5543 7.793716 2.667563 
1 1 1   24   31    1 o   48.564   1.3146   22.914   0.8620   28.723   2.2180   19.221   1.4100   53.388   2.0772   43.740   1.6118 9.647228 2.629246 
1 1 1   24   31    2 o   12.893   3.0957   1.5735   0.6367   1.6374   1.7203   1.5360   1.0107   13.567   4.9150   12.219   3.7653 1.347421 6.191472 
1 1 1   24   31    3 o   63.376   1.3969   40.128   1.1887   42.274   2.9645   38.692   1.9845   64.699   2.2910   62.053   1.5990 2.645641 2.793829 
1 1 1   24   31    4 o   51.897   1.3804   26.549   0.9570   30.201   2.4668   24.235   1.5636   54.686   2.2555   49.108   1.5920 5.577301 2.760739 
1 1 1   24   31    5 o   24.077   2.2735   5.2453   0.6697   8.5340   2.1903   3.7970   0.9646   28.790   3.8040   19.363   2.4908 9.426601 4.546917 
1 1 1   24   31    6 o   12.218   3.7627  -0.1539   1.1847   0.4147   1.9599  -1.0230   2.9952   11.816   4.9444   12.619   5.6730 -0.8037682 7.525306 
1 1 1   24   31    7 o   32.785   1.9448   10.723   0.8817   12.829   2.0982   9.1976   1.5206   35.462   2.9583   30.108   2.5253 5.354662 3.889590 
1 1 1   24   31    8 o   45.590   1.6661   21.159   1.0586   19.986   2.2979   22.161   1.9630   44.350   2.5906   46.829   2.0959 -2.479397 3.332273 
1 1 1   24   31    9 o   48.514   1.7366   23.950   1.1569   23.605   2.6726   24.213   2.0398   48.099   2.7783   48.928   2.0845 -0.8290863 3.473297 
1 1 1   24   31   10 o   21.969   3.1188   5.5177   0.9075   3.4161   2.1228   7.0871   1.5852   17.650   5.4605   26.289   3.0148 -8.639357 6.237514 
1 1 1   24   31   11 o   27.635   2.7977   8.7491   0.9095   5.6433   2.2364   10.878   1.5329   22.543   5.0817   32.727   2.3420 -10.18347 5.595416 
1 1 1   24   31   12 f   16.123   3.6750   2.7154   0.9177   3.5635   2.2733   2.1412   1.5391   17.944   5.6700   14.302   4.6770 3.641797 7.350098 
1 1 1   24   31   13 o   47.888   1.8951   23.260   1.2199   24.665   3.0351   22.315   2.0398   48.899   3.1035   46.877   2.1757 2.022091 3.790148 
1 1 1   24   31   14 o   61.114   1.4440   37.963   1.2349   37.008   2.6696   38.784   2.2979   60.322   2.2128   61.906   1.8559 -1.584316 2.888032 
1 1 1   24   31   15 o   24.613   3.1124   6.4517   1.0451   8.1101   2.4515   5.2193   1.8217   27.460   4.4637   21.765   4.3387 5.694984 6.224805 
1 1 1   24   31   16 o   22.417   3.6211   5.7994   1.1185   5.1610   2.4453   6.3375   2.0613   20.951   5.6896   23.882   4.4808 -2.931744 7.242209 
1 1 1   24   31   17 o   36.059   2.1018   13.457   1.0671   11.836   1.9968   15.317   2.2917   33.745   2.9586   38.374   2.9860 -4.628647 4.203571 
1 1 1   24   31   18 o   19.579   2.8783   4.4942   1.0034  -1.3793   2.4975   8.4388   1.6773   10.695   4.9453   28.463   2.9465 -17.76790 5.756575 
1 1 1   24   31   19 o   12.674   4.0925  -0.6304   1.5141  -0.5130   2.4207  -0.8264   4.0427   11.322   5.0944   14.026   6.4064 -2.703935 8.185041 
1 1 1   24   31   20 o   15.658   3.7692   2.1919   1.2192   4.9152   2.2825  -0.9308   2.6173   20.090   5.5153   11.226   5.1388 8.863594 7.538326 
1 1 1   24   31   21 o   19.195   4.0820   4.5824   1.1886   4.7094   2.6481   4.4790   2.1565   19.246   6.1235   19.144   5.3993 0.1020851 8.163914 
1 1 1   24   31   22 o   19.567   4.0882   4.9319   1.2111   5.1640   2.4238   4.7002   2.4207   20.049   5.7466   19.084   5.8165 0.9649029 8.176478 
1 1 1   24   31   23 f   16.818   4.0242   3.2312   1.1835   5.7416   2.7464   1.3302   2.0797   20.909   6.1575   12.726   5.1827 8.183565 8.048311 
1 1 1   24   31   24 o   13.650   4.1789   0.9652   1.5415   2.2579   2.6081  -0.9032   3.7693   14.520   5.8465   12.779   5.9726 1.741517 8.357841 
1 1 1   24   31   25 o   11.940   3.7784   0.0106   1.3074   1.1028   2.0459  -1.9231   3.6219   12.085   5.0540   11.796   5.6181 0.2887373 7.556890 
1 1 1   24   32    0 o   25.751   2.9601   7.9560   0.5253   5.4620   2.6143   8.5832   0.6574   22.242   5.8127   29.261   1.1233 -7.019470 5.920252 
1 1 1   24   32    1 o   32.355   1.3639   10.620   0.6022   10.042   1.3947   11.059   1.0598   31.537   2.2112   33.172   1.5975 -1.634243 2.727867 
1 1 1   24   32    2 o   78.789   1.3541   61.838   1.4745   68.309   3.4621   57.038   2.5682   82.278   2.1039   75.300   1.7053 6.978096 2.708237 
1 1 1   24   32    3 o   63.117   1.4413   39.916   1.2333   41.850   3.0044   38.569   2.0920   64.319   2.3356   61.916   1.6894 2.402920 2.882525 
1 1 1   24   32    4 o   15.371   3.7182   1.9274   1.1055   3.5666   1.8033  -0.6697   2.8570   18.096   4.8733   12.646   5.6171 5.449763 7.436434 
1 1 1   24   32    5 o   54.393   1.5337   29.274   1.1276   33.666   2.8385   26.379   1.8708   57.621   2.4631   51.164   1.8283 6.456963 3.067488 
1 1 1   24   32    6 o   38.927   1.7507   15.441   0.9073   15.031   2.2426   15.719   1.5237   38.381   2.9214   39.473   1.9301 -1.091316 3.501414 
1 1 1   24   32    7 o   16.365   3.3985   2.6438   0.7623   4.3039   2.2303   1.7818   1.1581   19.680   5.4716   13.050   4.0325 6.629801 6.797074 
1 1 1   24   32    8 o   11.431   3.6945  -1.4764   1.3071  -2.4453   2.3286  -0.2365   2.9798   9.6092   4.5425   13.253   5.8278 -3.643317 7.389000 
1 1 1   24   32    9 o   18.319   3.4734   3.3969   1.1432   5.8307   1.7879  -0.9185   3.1703   23.676   3.7757   12.961   5.8310 10.71503 6.946706 
1 1 1   24   32   10 o   24.428   2.7698   6.1847   0.8902   10.153   2.1412   3.3608   1.5237   31.336   3.4165   17.520   4.3606 13.81653 5.539588 
1 1 1   24   32   11 o   42.965   1.7438   18.775   1.0390   19.120   2.3562   18.503   1.8586   43.229   2.7253   42.701   2.1763 0.5284157 3.487577 
1 1 1   24   32   12 o   18.012   3.4576   3.6586   0.9340   2.3654   2.2487   4.5773   1.5974   15.482   5.6183   20.542   4.0319 -5.060018 6.915294 
1 1 1   24   32   13 o   21.096   3.2075   5.1099   0.9282   3.2379   2.1535   6.5280   1.6312   17.103   5.5302   25.089   3.2509 -7.985273 6.414999 
1 1 1   24   32   14 o   27.931   2.5187   8.1649   0.9828   8.3313   2.1688   8.0271   1.7971   28.077   3.8622   27.784   3.2341 0.2931824 5.037457 
1 1 1   24   32   15 o   16.766   3.8966   2.9888   1.1171   4.7278   2.4054   1.4807   2.0859   20.059   5.7168   13.473   5.2966 6.586216 7.793280 
1 1 1   24   32   16 o   14.892   3.8807   2.2353   1.0642   2.3439   2.4269   2.1504   1.8954   15.352   5.7925   14.432   5.1659 0.9196444 7.761392 
1 1 1   24   32   17 o   12.832   3.7735   0.8906   1.1349   1.4070   2.0183   0.2273   2.5928   13.127   5.1943   12.537   5.4750 0.5898609 7.546963 
1 1 1   24   32   18 o   25.887   3.2556   7.3002   1.0921   8.5186   2.8293   6.5341   1.7787   26.979   5.4343   24.795   3.5868 2.184290 6.511250 
1 1 1   24   32   19 o   17.548   4.1087   3.7011   1.1922   3.3638   2.6757   3.9721   2.1504   16.943   6.1305   18.153   5.4720 -1.210541 8.217418 
1 1 1   24   32   20 o   18.725   3.2883   4.0005   1.0199   1.2104   2.0337   6.8075   2.0459   12.607   5.1281   24.844   4.1176 -12.23714 6.576592 
1 1 1   24   32   21 o   16.101   3.9635   2.9453   1.1036   4.8968   2.6419   1.5452   1.8954   19.367   6.1118   12.835   5.0480 6.531313 7.926913 
1 1 1   24   32   22 o   48.394   2.2174   25.002   1.5160   26.447   3.0505   23.575   3.0136   49.858   3.0592   46.930   3.2108 2.928200 4.434803 
1 1 1   24   32   23 o   14.019   3.9894   1.9977   1.2146   1.7388   2.5498   2.2333   2.3194   13.758   5.6907   14.280   5.5924 -0.5213976 7.978701 
1 1 1   24   32   24 f   11.471   3.3850   0.7465   0.9429  -0.2642   2.2518   1.4746   1.6220   10.778   4.8778   12.164   4.6945 -1.386450 6.769937 
1 1 1   24   33    0 o   43.663   2.3218   16.981   0.6210   23.636   4.3284   15.867   0.7250   47.529   4.5534   39.796   0.9109 7.732956 4.643656 
1 1 1   24   33    1 o   15.446   4.0404   1.4863   0.5746   4.8998   3.9383   0.9032   0.6728   21.358   7.4659   9.5338   3.0919 11.82424 8.080817 
1 1 1   24   33    2 o   33.562   1.5709   11.516   0.7083   10.694   1.6896   12.110   1.2196   32.448   2.6035   34.676   1.7586 -2.227329 3.141793 
1 1 1   24   33    3 o   27.512   1.9821   7.9079   0.6992   6.8843   1.7787   8.5709   1.1520   25.881   3.4363   29.142   1.9765 -3.261631 3.964198 
1 1 1   24   33    4 o   67.509   1.3834   45.737   1.3029   48.780   2.9338   43.306   2.3439   69.466   2.1116   65.552   1.7878 3.913933 2.766838 
1 1 1   24   33    5 o   44.967   1.6133   20.321   0.9607   21.329   2.4607   19.676   1.5759   45.757   2.6888   44.176   1.7837 1.580753 3.226675 
1 1 1   24   33    6 o   12.840   3.1387   1.5186   0.6808   0.7956   1.9661   1.9016   1.0414   12.343   5.0350   13.337   3.7490 -0.9940329 6.277414 
1 1 1   24   33    7 o   14.927   3.2994   2.2977   0.7231   2.3316   2.0675   2.2794   1.1121   15.315   5.4039   14.538   3.7873 0.7766447 6.598862 
1 1 1   24   33    8 o   15.203   3.2686   2.4262   0.7876   1.2872   2.1197   3.0996   1.2534   13.459   5.3240   16.947   3.7932 -3.488067 6.537106 
1 1 1   24   33    9 o   14.885   4.1573   1.6909   1.2729   1.7172   2.2272   1.6558   2.9706   14.341   5.5084   15.428   6.2282 -1.087271 8.314615 
1 1 1   24   33   10 o   12.375   3.7449   0.2890   1.1149   0.8632   1.7541  -0.7127   3.0597   11.913   4.7955   12.837   5.7533 -0.9236488 7.489781 
1 1 1   24   33   11 o   20.817   3.2172   4.5619   0.8800   6.4297   2.2917   3.3976   1.4285   24.026   4.9387   17.608   4.1244 6.418041 6.434376 
1 1 1   24   33   12 o   25.853   2.8272   7.0027   1.0096   7.5909   2.3562   6.5618   1.7664   26.639   4.4226   25.067   3.5233 1.571226 5.654453 
1 1 1   24   33   13 o   34.651   2.3241   12.848   1.0607   10.687   2.5098   14.429   1.8371   31.748   3.9527   37.554   2.4459 -5.806561 4.648273 
1 1 1   24   33   14 f   33.045   2.3608   11.302   1.0825   12.678   2.5129   10.260   1.9016   34.658   3.6252   31.431   3.0250 3.227476 4.721522 
1 1 1   24   33   15 o   31.124   2.4594   10.195   1.0685   12.780   2.2825   7.9196   2.0091   34.922   3.2680   27.326   3.6762 7.596003 4.918737 
1 1 1   24   33   16 o   43.023   2.1750   19.088   1.2991   21.949   3.0259   16.936   2.2764   45.658   3.3137   40.388   2.8181 5.270008 4.350008 
1 1 1   24   33   17 o   47.364   2.0508   23.348   1.3685   23.295   2.8754   23.396   2.6112   47.218   3.0448   47.510   2.7480 -0.2919617 4.101514 
1 1 1   24   33   18 o   26.534   3.2016   8.1366   1.1119   6.4543   2.4852   9.4986   2.0122   23.181   5.4469   29.888   3.3662 -6.707235 6.403107 
1 1 1   24   33   19 o   14.575   4.0762   1.9635   1.2731   2.8078   2.4545   1.0537   2.6450   15.779   5.8515   13.370   5.6763 2.409019 8.152321 
1 1 1   24   33   20 o   18.791   3.8992   4.3833   1.1023   3.9444   2.0982   4.8691   2.3224   17.881   5.4082   19.700   5.6183 -1.818319 7.798342 
1 1 1   24   33   21 o   31.681   2.8335   10.920   1.2344   13.259   2.9921   9.2774   2.1012   34.198   4.3748   29.165   3.6023 5.032307 5.667033 
1 1 1   24   33   22 o   26.180   3.1459   7.9673   1.0837   7.7445   2.5528   8.1316   1.8831   25.044   5.2635   27.316   3.4470 -2.271938 6.291726 
1 1 1   24   33   23 o   11.097   3.7481  -2.2653   1.6009  -1.1827   2.6388  -3.9352   4.0704   10.715   5.0038   11.479   5.5816 -0.7639427 7.496129 
1 1 1   24   33   24 f   11.725   3.8608  -0.8153   1.5296   0.0676   2.5252  -2.1719   3.8799   11.516   5.1912   11.933   5.7163 -0.4166698 7.721667 
1 1 1   24   34    0 o   25.969   4.4395   7.9789   1.8013   11.581   2.9522   2.3409   4.6203   33.236   4.4412   18.702   7.6886 14.53407 8.879100 
1 1 1   24   34    1 o   60.100   1.9904   33.627   0.8624   42.347   4.9459   31.786   1.0445   63.881   3.8712   56.318   0.9273 7.563049 3.980699 
1 1 1   24   34    2 f   24.944   1.7078   6.2856   0.5465   6.4420   1.4715   6.1931   0.8694   25.101   2.9311   24.787   1.7537 0.3145027 3.415673 
1 1 1   24   34    3 o   19.268   2.6441   4.3965   0.6023   2.4730   1.6865   5.4651   0.9370   15.286   4.8893   23.250   2.0150 -7.963679 5.288197 
1 1 1   24   34    4 o   34.355   1.7753   12.060   0.7959   11.784   2.0459   12.236   1.3025   33.900   3.0176   34.810   1.8709 -0.9099007 3.550525 
1 1 1   24   34    5 o   64.976   1.3790   42.565   1.2455   43.668   2.8109   41.687   2.2364   65.660   2.1405   64.292   1.7393 1.367790 2.758008 
1 1 1   24   34    6 o   25.922   2.2844   6.9735   0.8136   6.4881   1.8340   7.3605   1.4623   24.996   3.6685   26.848   2.7233 -1.851391 4.568820 
1 1 1   24   34    7 o   18.059   3.1196   3.4852   0.7604   4.2086   1.9046   3.0044   1.2657   19.465   4.8938   16.654   3.8702 2.811943 6.239214 
1 1 1   24   34    8 o   24.794   2.8511   6.5001   0.9387   6.8506   2.2456   6.2484   1.6128   25.001   4.6645   24.586   3.2800 0.4156761 5.702273 
1 1 1   24   34    9 o   42.074   1.8473   18.175   1.0664   17.535   2.4484   18.669   1.8893   41.282   2.9654   42.866   2.2037 -1.583996 3.694584 
1 1 1   24   34   10 o   14.032   3.6387   1.7781   0.8656   2.6358   2.4269   1.3025   1.3455   16.133   5.8384   11.932   4.3444 4.201321 7.277349 
1 1 1   24   34   11 o   34.897   2.1437   12.295   1.0266   14.844   2.5068   10.528   1.7388   37.776   3.3179   32.018   2.7152 5.757679 4.287308 
1 1 1   24   34   12 o   22.001   3.3723   5.5472   1.0009   4.2731   2.4115   6.4512   1.7111   19.179   5.7975   24.823   3.4467 -5.643555 6.744653 
1 1 1   24   34   13 o   17.590   3.3852   3.4925   0.9825   1.0998   2.2641   5.3268   1.7357   13.163   5.3918   22.017   4.0946 -8.854796 6.770311 
1 1 1   24   34   14 o   22.909   3.5325   6.2000   1.0741   4.6019   2.7187   7.2438   1.7756   19.575   6.2023   26.242   3.3832 -6.666817 7.064963 
1 1 1   24   34   15 o   20.350   3.4500   4.6883   0.9774   6.2915   2.2272   3.4345   1.7418   23.418   4.9124   17.283   4.8454 6.135279 6.899942 
1 1 1   24   34   16 o   38.788   2.2780   15.546   1.2194   17.965   2.9000   13.790   2.1043   41.169   3.5220   36.408   2.8899 4.761448 4.555913 
1 1 1   24   34   17 o   17.929   3.6411   3.8007   0.9700   4.1165   2.0398   3.5144   1.8493   18.574   5.2552   17.284   5.0411 1.290403 7.282153 
1 1 1   24   34   18 o   33.693   2.5784   12.429   1.1805   10.832   2.6450   13.716   2.1320   31.280   4.2279   36.105   2.9524 -4.825266 5.156753 
1 1 1   24   34   19 o   16.367   3.9019   1.5089   1.5171   6.4451   2.7371  -4.6295   3.4038   22.475   5.9820   10.258   5.0114 12.21732 7.803764 
1 1 1   24   34   20 o   12.950   3.6484   1.3812   1.0336   0.3226   1.9876   2.5283   2.1535   11.060   4.8118   14.840   5.4854 -3.780500 7.296782 
1 1 1   24   34   21 o   13.812   4.3177   0.4518   1.7283   1.9968   2.9092  -1.8094   4.2578   14.598   6.0609   13.027   6.1512 1.571626 8.635436 
1 1 1   24   34   22 o   33.460   2.6445   12.440   1.2503   13.019   2.5068   11.864   2.4945   34.314   3.6527   32.606   3.8252 1.707867 5.289071 
1 1 1   24   34   23 o   14.508   4.1592   2.2508   1.3466   3.2256   2.7771   1.3332   2.6143   15.875   6.1394   13.141   5.6129 2.734307 8.318429 
1 1 1   24   35    0 o   35.892   4.7795   14.952   2.3255   17.523   4.3991   12.070   4.9336   40.211   5.4701   31.573   7.8393 8.637897 9.559051 
1 1 1   24   35    1 o   17.810   4.6124   3.0334   1.5474   4.4083   3.2225   1.7633   2.9768   19.971   6.7677   15.649   6.2687 4.322321 9.224887 
1 1 1   24   35    2 o   47.537   1.8255   20.656   0.6044   27.031   3.6342   19.384   0.7250   51.089   3.5567   43.986   0.8241 7.103085 3.650963 
1 1 1   24   35    3 o   11.950   2.7155   1.3768   0.5358   0.4884   1.5237   1.8586   0.8264   10.711   4.4114   13.189   3.1678 -2.477671 5.430957 
1 1 1   24   35    4 o   37.660   1.4915   14.069   0.7525   15.981   1.9261   12.844   1.2349   39.637   2.4297   35.684   1.7304 3.953476 2.982924 
1 1 1   24   35    5 o   24.290   2.0269   5.4985   0.6211   8.3927   1.9046   4.0980   0.9216   28.494   3.3421   20.085   2.2943 8.409380 4.053838 
1 1 1   24   35    6 o   41.876   1.6206   17.700   0.8920   18.410   2.3101   17.252   1.4531   42.416   2.7232   41.336   1.7576 1.080273 3.241146 
1 1 1   24   35    7 o   19.476   3.1078   4.1980   0.8292   3.8154   1.8371   4.5128   1.5114   18.485   4.8919   20.466   3.8343 -1.980223 6.215542 
1 1 1   24   35    8 o   34.101   1.9184   11.768   0.9078   13.342   2.1135   10.583   1.5913   36.003   2.9352   32.199   2.4710 3.803864 3.836833 
1 1 1   24   35    9 o   24.913   2.8371   6.5682   0.9169   7.0656   2.3163   6.2423   1.5176   25.254   4.7602   24.572   3.0881 0.6828232 5.674124 
1 1 1   24   35   10 o   16.653   4.1967   2.4890   1.4010   4.4083   2.3931  -0.2212   3.3792   19.524   5.7473   13.782   6.1169 5.742149 8.393334 
1 1 1   24   35   11 o   32.595   2.4295   11.075   1.0688   11.505   2.6112   10.777   1.8094   32.875   3.9713   32.314   2.7997 0.5612946 4.859013 
1 1 1   24   35   12 o   26.514   2.5062   7.2679   0.9232   9.2651   2.1535   5.7692   1.6159   29.604   3.6371   23.425   3.4491 6.179638 5.012465 
1 1 1   24   35   13 o   14.384   3.6445   1.9547   0.9413   3.4836   2.2487   0.8540   1.6189   17.359   5.6534   11.409   4.6010 5.950046 7.289018 
1 1 1   24   35   14 f   38.791   2.4117   15.678   1.3065   18.669   2.9768   13.339   2.3286   41.961   3.5471   35.622   3.2685 6.338963 4.823373 
1 1 1   24   35   15 o   17.350   3.6688   3.4911   0.9683   3.2317   2.2149   3.6925   1.7203   16.768   5.6107   17.931   4.7288 -1.162725 7.337692 
1 1 1   24   35   16 o   19.618   3.9000   4.6947   1.2295   2.4883   2.7218   6.5126   2.2426   15.570   6.0663   23.666   4.9030 -8.095891 7.799990 
1 1 1   24   35   17 o   11.646   3.5508   0.4801   0.9672   1.2841   2.6296   0.0123   1.5299   13.653   5.7211   9.6385   4.2075 4.014858 7.101663 
1 1 1   24   35   18 o   17.073   3.8228   3.5407   1.0367   3.9690   2.1350   3.1365   2.0152   17.962   5.4601   16.185   5.3519 1.776876 7.645617 
1 1 1   24   35   19 o   16.267   4.2058   3.2225   1.2556   3.9629   2.7464   2.5989   2.3132   17.494   6.2226   15.041   5.6600 2.452875 8.411689 
1 1 1   24   35   20 o   34.835   2.6788   13.189   1.2929   17.695   2.9215   9.6123   2.3194   40.236   3.6304   29.434   3.9399 10.80221 5.357522 
1 1 1   24   35   21 o   21.699   4.0377   5.9618   1.2541   8.6845   2.9676   3.9690   2.1719   25.839   5.8739   17.560   5.5415 8.278677 8.075320 
1 1 1   24   35   22 f   10.035   3.3278  -0.9792   1.0849  -0.9124   1.7357  -1.0906   2.8938   8.8544   4.1051   11.216   5.2387 -2.361855 6.655560 
1 1 1   24   36    0 o   20.377   5.1967   4.0070   2.1022   6.8198   3.8922   0.7035   4.5711   23.937   7.3917   16.816   7.3065 7.121178 10.39338 
1 1 1   24   36    1 o   18.098   4.7528   3.0010   1.6728   5.0627   3.5727   1.1858   3.1457   21.079   7.1259   15.117   6.2910 5.961910 9.505548 
1 1 1   24   36    2 o   19.074   5.3419   3.2612   2.1500   2.4760   4.1748   4.0950   4.4329   18.011   7.3403   20.138   7.7631 -2.127356 10.68389 
1 1 1   24   36    3 o   11.210   3.2380   0.6974   0.4324   1.7234   2.5866   0.4915   0.5192   14.899   5.8851   7.5204   2.7024 7.378284 6.475939 
1 1 1   24   36    4 o   28.393   1.6576   8.1969   0.6388   8.2452   1.5299   8.1623   1.0967   28.385   2.6948   28.400   1.9308 -0.1494026E-01 3.315127 
1 1 1   24   36    5 o   12.614   3.1702   1.2537   0.6934  -0.5714   2.5498   1.9354   0.9523   11.833   5.2790   13.395   3.5118 -1.562117 6.340400 
1 1 1   24   36    6 o   10.881   3.3445   0.1073   0.8593  -0.2980   2.5252   0.3164   1.3025   12.061   5.3287   9.7010   4.0433 2.360138 6.689055 
1 1 1   24   36    7 o   19.590   3.1977   4.0512   0.7966   5.1855   2.2548   3.4314   1.2319   21.339   5.3006   17.841   3.5784 3.497396 6.395389 
1 1 1   24   36    8 o   15.102   3.8700   1.4123   1.2823   3.7632   2.0552  -2.4883   3.4099   18.204   5.3158   12.001   5.6258 6.202328 7.739965 
1 1 1   24   36    9 o   47.521   1.6706   23.103   1.0812   22.942   2.5559   23.221   1.8739   47.216   2.7066   47.825   1.9591 -0.6095810 3.341244 
1 1 1   24   36   10 o   18.449   3.5510   3.7775   0.8995   4.5128   2.3777   3.3300   1.4469   19.613   5.7146   17.286   4.2169 2.327385 7.102056 
1 1 1   24   36   11 o   34.616   2.3528   12.597   1.0626   12.408   2.7249   12.718   1.7418   34.043   4.0021   35.190   2.4749 -1.147610 4.705542 
1 1 1   24   36   12 o   15.645   3.8974   2.2687   1.2151   4.2639   2.2610  -0.0492   2.6266   18.983   5.5859   12.308   5.4365 6.675401 7.794779 
1 1 1   24   36   13 o   35.027   2.0355   12.648   0.9967   14.005   2.2426   11.563   1.7940   36.617   3.0622   33.438   2.6827 3.179340 4.071065 
1 1 1   24   36   14 o   20.610   3.7341   4.8407   1.0682   6.6847   2.6143   3.5666   1.8063   23.676   5.6014   17.543   4.9394 6.132727 7.468216 
1 1 1   24   36   15 o   15.848   3.5167   2.6567   0.9845   4.8015   2.0521   0.6789   1.8924   20.123   5.0922   11.574   4.8516 8.548911 7.033357 
1 1 1   24   36   16 o   14.128   4.2992   1.1200   1.5172   1.4039   2.5436   0.7004   3.7601   13.693   5.6750   14.564   6.4597 -0.8714037 8.598438 
1 1 1   24   36   17 o   12.800   3.8504   0.8820   1.2127   0.3256   2.8907   1.2841   2.0890   12.848   5.6855   12.753   5.1940 0.9451389E-01 7.700850 
1 1 1   24   36   18 o   31.007   2.8677   10.865   1.2276   9.1515   2.5774   12.423   2.3439   28.202   4.5696   33.812   3.4662 -5.609947 5.735465 
1 1 1   24   36   19 o   23.714   3.5709   6.6568   1.1296   7.0779   2.7955   6.3713   1.8954   23.458   5.9477   23.971   3.9535 -0.5134926 7.141859 
1 1 1   24   36   20 o   10.903   3.3753   0.2263   0.9834  -0.3871   1.7971   0.9677   2.1719   9.6374   4.3599   12.169   5.1538 -2.531740 6.750603 
1 1 1   24   36   21 o   13.786   3.7706   1.2006   1.2342  -1.7818   2.4730   4.1718   2.4637   9.8765   4.6746   17.695   5.9175 -7.818254 7.541169 
1 1 1   24   37    0 o   34.591   4.6111   13.790   2.1630   13.913   3.9076   13.637   4.8445   35.599   5.4884   33.584   7.4113 2.014999 9.222254 
1 1 1   24   37    1 o   38.577   3.2673   15.908   1.7740   18.331   3.7048   13.683   3.4038   41.475   4.4663   35.679   4.7700 5.796116 6.534558 
1 1 1   24   37    2 o   22.230   5.3039   5.3021   2.1740   1.3640   4.1134   9.7167   4.6111   16.623   7.0686   27.836   7.9094 -11.21329 10.60770 
1 1 1   24   37    3 o   18.702   4.9241   3.4068   1.7907   5.5726   3.8369   1.5114   3.3577   21.698   7.3847   15.706   6.5155 5.991653 9.848142 
1 1 1   24   37    4 o   33.284   3.1762   12.649   0.7515   10.767   3.6526   13.136   0.9462   30.433   6.2159   36.136   1.3092 -5.702175 6.352314 
1 1 1   24   37    5 o   13.429   3.0407   1.7894   0.6009   1.0322   2.1197   2.0890   0.8387   12.902   5.2396   13.956   3.0869 -1.053988 6.081329 
1 1 1   24   37    6 o   14.709   3.0455   2.3613   0.6677   2.2211   1.5544   2.4668   1.1704   14.409   4.7003   15.008   3.8740 -0.5991011 6.091068 
1 1 1   24   37    7 o   13.373   3.3814   1.7087   0.7928   1.2442   2.1135   1.9876   1.2687   13.172   5.2799   13.574   4.2260 -0.4018488 6.762823 
1 1 1   24   37    8 o   22.269   3.1810   5.6890   0.8878   4.5558   2.3624   6.3713   1.4223   19.720   5.6802   24.819   2.8655 -5.098717 6.361997 
1 1 1   24   37    9 o   12.598   3.6166   0.8956   1.0030  -0.2765   2.7310   1.5759   1.5852   12.351   5.4883   12.844   4.7115 -0.4930162 7.233299 
1 1 1   24   37   10 o   21.758   2.8647   5.1493   0.8080   5.2623   2.0367   5.0749   1.3394   21.449   4.8595   22.066   3.0350 -0.6163616 5.729411 
1 1 1   24   37   11 o   14.923   3.6242   2.2995   0.9630   1.0906   2.5068   3.0536   1.5636   13.461   5.6097   16.384   4.5901 -2.922565 7.248303 
1 1 1   24   37   12 o   19.062   3.6666   4.2908   1.0167   3.1242   2.7156   4.9889   1.6251   16.845   6.1680   21.280   3.9661 -4.435551 7.333110 
1 1 1   24   37   13 o   45.245   1.9511   20.983   1.2148   23.581   2.8969   19.108   2.0920   47.429   3.0539   43.060   2.4292 4.369072 3.902219 
1 1 1   24   37   14 o   53.493   2.0694   29.907   1.5521   31.605   3.4068   28.487   2.8508   54.716   3.1132   52.269   2.7271 2.447712 4.138700 
1 1 1   24   37   15 o   33.327   2.5759   11.693   1.1847   15.901   2.8201   8.6446   2.0429   38.342   3.6775   28.311   3.6079 10.03105 5.151831 
1 1 1   24   37   16 f   12.146   3.8244  -0.3416   1.3764   1.1274   2.3224  -2.4791   3.3792   12.874   5.3845   11.417   5.4325 1.457077 7.648831 
1 1 1   24   37   17 f   11.607   3.7499  -0.7513   1.3991   0.4270   2.8324  -1.9016   2.7648   12.695   5.6216   10.520   4.9645 2.174202 7.499844 
1 1 1   24   37   18 o   34.082   2.5524   12.676   1.2250   12.426   2.5590   12.905   2.3501   33.600   3.8080   34.564   3.3996 -0.9642563 5.104762 
1 1 1   24   37   19 o   17.922   4.2724   4.1392   1.2486   5.8214   3.0321   2.9614   2.1228   20.345   6.5605   15.499   5.4750 4.846502 8.544888 
1 1 1   24   37   20 o   20.898   3.9425   5.7832   1.2660   3.6803   2.6880   7.6554   2.3931   16.741   6.1359   25.055   4.9520 -8.313593 7.884904 
1 1 1   24   37   21 o   13.342   4.0033   1.5786   1.2999   1.5391   2.9522   1.6097   2.3224   13.618   5.8937   13.066   5.4194 0.5520639 8.006552 
1 1 1   24   38    0 o   15.472   4.8086   0.2807   2.0222   0.9001   3.6188  -0.5038   4.5834   15.366   6.5850   15.577   7.0093 -0.2105942 9.617268 
1 1 1   24   38    1 o   30.080   4.6744   10.554   1.9056   13.277   4.4329   8.5002   3.3423   33.315   6.8870   26.846   6.3222 6.469353 9.348897 
1 1 1   24   38    2 o   34.277   4.6465   15.048   2.3124   24.846   4.4820   4.6049   4.7770   47.969   4.6718   20.585   8.0332 27.38389 9.292909 
1 1 1   24   38    3 o   17.990   4.6079   3.0908   1.5169   1.0291   2.5774   6.0395   3.6864   13.736   5.7040   22.245   7.2384 -8.508581 9.215725 
1 1 1   24   38    4 o   16.815   4.8987   1.6091   1.9994   3.6710   3.4714  -1.1919   4.7155   18.489   6.9383   15.141   6.9171 3.347582 9.797309 
1 1 1   24   38    5 o   28.844   4.0329   10.208   0.8272   8.2790   4.4360   10.651   1.0168   25.214   7.9124   32.474   1.5656 -7.260103 8.065843 
1 1 1   24   38    6 o   23.686   2.2128   5.6001   0.6877   7.0379   1.8801   4.7708   1.0844   25.816   3.6412   21.556   2.5153 4.260090 4.425560 
1 1 1   24   38    7 o   13.152   3.9068   0.7497   1.1855   1.4438   1.8217  -0.5437   3.3946   12.939   4.9789   13.364   6.0218 -0.4251280 7.813577 
1 1 1   24   38    8 o   14.512   3.4845   2.0186   0.8079   3.8339   2.2241   0.9830   1.2687   18.116   5.5863   10.907   4.1667 7.209772 6.969062 
1 1 1   24   38    9 o   29.901   2.5795   9.3648   0.9898   10.131   2.6880   8.9180   1.5667   30.437   4.4157   29.365   2.6676 1.071131 5.158979 
1 1 1   24   38   10 o   20.463   3.4099   4.9093   0.9934   3.3362   2.3685   6.0457   1.7111   17.055   5.8020   23.870   3.5842 -6.815611 6.819803 
1 1 1   24   38   11 f   13.386   3.4514   1.5949   0.9127   0.2857   2.0920   2.6081   1.6189   11.550   4.9794   15.223   4.7806 -3.673106 6.902847 
1 1 1   24   38   12 o   23.872   3.3556   6.1994   1.0194   8.5156   2.7986   4.8722   1.6036   26.821   5.4068   20.923   3.9757 5.898001 6.711184 
1 1 1   24   38   13 o   18.959   3.9438   4.2842   1.0701   4.8845   2.8477   3.9229   1.7142   19.583   6.3620   18.335   4.6626 1.248171 7.887623 
1 1 1   24   38   14 o   11.735   3.4952   0.7118   0.9831   0.5468   2.1750   0.8479   1.7940   11.886   5.0996   11.583   4.7812 0.3028603 6.990456 
1 1 1   24   38   15 o   20.256   3.7501   4.8639   1.1093   7.7384   2.6327   2.7709   1.9169   25.172   5.3859   15.340   5.2197 9.832325 7.500192 
1 1 1   24   38   16 o   13.217   3.7439   1.5495   1.0746   0.9124   2.4975   2.0306   1.8862   12.733   5.4640   13.701   5.1198 -0.9673882 7.487845 
1 1 1   24   38   17 o   26.732   3.8547   8.5290   1.3645   11.225   3.3792   6.7031   2.2886   29.862   5.8671   23.601   5.0011 6.260574 7.709319 
1 1 1   24   38   18 o   20.931   4.3187   5.9129   1.3568   5.7477   2.9706   6.0518   2.4975   20.281   6.4891   21.581   5.7007 -1.299456 8.637453 
1 1 1   24   38   19 o   14.760   4.0675   2.3913   1.1968   3.8339   2.8477   1.3455   2.0644   16.981   6.3017   12.539   5.1445 4.442201 8.134950 
1 1 1   24   38   20 o   13.904   4.0494  -0.6380   1.7161   4.7247   2.9737  -7.9565   4.0581   18.066   6.4701   9.7423   4.8711 8.323942 8.098790 
1 1 1   24   39    0 o   24.896   5.5830   7.3435   2.3332   2.7156   4.0090   13.787   5.5818   17.665   7.1951   32.126   8.5388 -14.46150 11.16607 
1 1 1   24   39    1 f   40.456   3.2117   17.850   1.8109   14.537   3.6065   21.191   3.6372   36.358   4.9598   44.554   4.0819 -8.195904 6.423493 
1 1 1   24   39    2 o   12.009   4.1548  -5.9165   2.1669  -7.0349   3.7448  -4.3807   5.1425   10.192   5.0315   13.826   6.6131 -3.634309 8.309580 
1 1 1   24   39    3 o   16.238   4.3097   0.2873   1.7401  -5.6310   3.5144   6.0918   3.4468   10.330   5.0573   22.145   6.9797 -11.81444 8.619302 
1 1 1   24   39    4 o   19.593   5.5118   4.0862   2.2540   2.7279   3.9997   5.8399   5.1640   17.521   7.1700   21.666   8.3733 -4.144384 11.02369 
1 1 1   24   39    5 o   12.995   4.2404  -1.1497   1.6186  -2.0429   2.5651   0.3779   4.3868   10.340   4.8529   15.651   6.9550 -5.310461 8.480719 
1 1 1   24   39    6 f   11.719   3.2753   1.0038   0.6290   0.8540   2.5160   1.0537   0.8387   13.202   5.5669   10.237   3.4525 2.964267 6.550542 
1 1 1   24   39    7 o   29.384   2.1090   8.8464   0.8041   9.7044   2.1596   8.3374   1.2810   30.238   3.5710   28.531   2.2450 1.707382 4.218076 
1 1 1   24   39    8 o   31.203   2.0764   10.087   0.8974   10.577   2.0582   9.7075   1.5913   31.737   3.2427   30.669   2.5943 1.067875 4.152730 
1 1 1   24   39    9 o   19.259   3.6460   4.0969   0.9598   5.9627   2.5498   2.9706   1.5391   22.340   5.6899   16.179   4.5607 6.160255 7.292083 
1 1 1   24   39   10 o   21.889   3.3538   5.4899   0.9982   5.0596   2.3439   5.8091   1.7388   20.508   5.5709   23.271   3.7359 -2.762356 6.707621 
1 1 1   24   39   11 o   12.522   4.1034  -1.2985   1.6275  -2.6173   2.7587   0.5990   3.9690   10.207   4.8726   14.838   6.6038 -4.631099 8.206842 
1 1 1   24   39   12 o   24.257   2.7323   6.3671   0.9285   6.9765   2.0613   5.8675   1.6896   25.185   4.0923   23.328   3.6214 1.857481 5.464554 
1 1 1   24   39   13 o   37.564   2.5314   14.960   1.3224   19.034   3.0659   11.870   2.3255   41.919   3.6569   33.210   3.5012 8.709023 5.062750 
1 1 1   24   39   14 o   25.365   3.0119   7.4846   1.0119   5.5818   2.1320   9.2037   1.9261   21.469   5.0451   29.261   3.2913 -7.792345 6.023708 
1 1 1   24   39   15 o   11.207   3.5874  -0.3930   1.2120   0.0891   2.6634  -0.7956   2.2241   12.096   5.3960   10.317   4.7287 1.779629 7.174716 
1 1 1   24   39   16 o   16.731   3.9698   3.2799   1.2543   0.9400   3.1119   4.8599   2.1012   13.641   5.9774   19.821   5.2257 -6.179341 7.939639 
1 1 1   24   39   17 o   20.737   3.9028   5.5224   1.1646   5.6279   2.2856   5.4129   2.3747   21.043   5.4033   20.430   5.6330 0.6133614 7.805515 
1 1 1   24   39   18 o   16.051   4.0837   2.5938   1.3647   6.1133   2.9123  -0.5100   2.5682   20.945   6.3790   11.158   5.1006 9.786104 8.167460 
1 1 1   24   39   19 o   17.827   4.2679   4.4058   1.2869   4.1165   2.8447   4.6449   2.3501   17.142   6.3094   18.513   5.7491 -1.370926 8.535819 
1 1 1   24   40    0 o   24.054   4.9925   6.6009   1.7930   2.9829   2.8508   12.733   4.8323   16.822   6.2927   31.285   7.7525 -14.46250 9.984959 
1 1 1   24   40    1 o   16.707   4.9007   2.2220   1.8955   2.2057   4.0335   2.2364   3.5758   16.933   7.0900   16.481   6.7677 0.4520702 9.801489 
1 1 1   24   40    2 o   20.058   5.4763   4.7246   2.2051   5.0657   4.0888   4.3254   4.7862   20.379   7.5534   19.737   7.9312 0.6421432 10.95252 
1 1 1   24   40    3 o   20.458   5.0389   4.8262   1.8298   2.1995   3.2072   8.3159   4.2609   15.940   6.4562   24.976   7.7382 -9.035752 10.07782 
1 1 1   24   40    4 f   20.897   5.7074   5.4573   2.4122   6.0611   4.3837   4.7186   5.3637   21.569   7.8427   20.224   8.2941 1.344790 11.41486 
1 1 1   24   40    5 o   18.525   5.1451   1.2191   2.2728  -4.9705   3.9936   9.3942   5.2746   11.466   5.5605   25.584   8.6584 -14.11784 10.29016 
1 1 1   24   40    6 o   24.638   5.5846   7.5670   1.9599   5.4282   2.9368   11.858   5.8921   20.980   6.4091   28.295   9.1475 -7.315409 11.16929 
1 1 1   24   40    7 o   33.660   1.6873   11.575   0.7430   11.935   1.9323   11.351   1.2073   33.890   2.8509   33.430   1.8057 0.4598045 3.374614 
1 1 1   24   40    8 o   14.036   4.3842   0.3454   1.6969   0.9554   2.9522  -0.4792   3.9905   13.921   5.9560   14.152   6.4352 -0.2305880 8.768428 
1 1 1   24   40    9 o   10.019   3.0198  -0.0603   0.8056  -1.4561   1.8739   0.9923   1.4131   8.9098   4.1755   11.127   4.3637 -2.217698 6.039625 
1 1 1   24   40   10 o   20.825   3.2282   4.9445   0.9134   5.9443   2.0859   4.1656   1.6251   22.597   4.7643   19.054   4.3573 3.543081 6.456351 
1 1 1   24   40   11 o   17.344   4.4308   3.4632   1.4927   4.7862   2.5528   1.6005   3.5942   19.488   5.9799   15.200   6.5397 4.288139 8.861512 
1 1 1   24   40   12 o   42.789   2.1779   19.208   1.2604   20.831   3.1027   18.097   2.1228   43.903   3.5336   41.676   2.5467 2.227432 4.355710 
1 1 1   24   40   13 o   13.388   4.2505   0.3496   1.6214  -0.5960   2.8262   1.6220   3.8031   11.705   5.3504   15.071   6.6060 -3.366670 8.500939 
1 1 1   24   40   14 o   16.514   3.9937   3.2833   1.1073   2.9123   2.9338   3.5082   1.7787   15.975   6.2811   17.054   4.9341 -1.078552 7.987360 
1 1 1   24   40   15 o   14.962   3.7101   2.5070   1.0501   1.0445   2.2579   3.7786   1.9630   12.491   5.2708   17.432   5.2229 -4.940798 7.420238 
1 1 1   24   40   16 o   12.997   3.8764   0.9871   1.2870  -0.6144   2.8631   2.2948   2.3378   11.623   5.3433   14.371   5.6174 -2.747407 7.752748 
1 1 1   24   40   17 o   18.346   4.4112   4.2116   1.6759   6.6478   2.6327  -0.0553   4.6111   22.460   5.8162   14.232   6.6339 8.228132 8.822487 
1 1 1   24   40   18 o   26.404   3.9197   9.0059   1.3939   9.5631   3.1795   8.5709   2.4822   26.445   6.1267   26.364   4.8910 0.8153343E-01 7.839497 
1 1 1   24   41    0 o   13.154   4.4855  -4.4543   2.4014  -4.9674   4.2762  -3.7970   5.4774   11.958   5.7883   14.349   6.8539 -2.390678 8.971083 
1 1 1   24   41    1 o   18.122   4.5622   3.0536   1.7582   5.9843   2.9368  -1.3179   4.3807   22.007   6.3314   14.237   6.5703 7.770047 9.124453 
1 1 1   24   41    2 o   27.494   5.5656   10.481   2.4409   12.902   4.1718   7.0656   5.8829   32.307   6.6829   22.682   8.9018 9.625204 11.13117 
1 1 1   24   41    3 o   23.308   5.7198   7.2928   2.4019   8.7490   4.2179   5.3668   5.5787   25.651   7.6499   20.965   8.5055 4.685999 11.43957 
1 1 1   24   41    4 o   22.594   4.8932   6.2746   1.6382   4.8353   2.7064   8.4818   4.1503   19.939   6.1651   25.249   7.6002 -5.310352 9.786307 
1 1 1   24   41    5 o   17.957   5.2101   1.5396   2.4724   6.4942   4.5404  -4.3837   5.4282   21.973   7.9824   13.941   6.6981 8.032133 10.42029 
1 1 1   24   41    6 o   17.346   5.2625   2.3233   2.3352   3.3731   4.0212   0.8694   5.5695   17.795   7.2204   16.896   7.6578 0.8989506 10.52505 
1 1 1   24   41    7 o   27.100   5.4060   10.456   2.3641   14.073   4.4544   6.3652   5.0381   32.930   6.9764   21.270   8.2602 11.66031 10.81210 
1 1 1   24   41    8 o   31.116   1.9674   10.266   0.8040   9.3942   1.9845   10.860   1.3517   29.689   3.3422   32.543   2.0768 -2.854340 3.934885 
1 1 1   24   41    9 o   14.932   3.4918   2.3064   0.9445   0.1382   2.8477   3.3823   1.4131   12.660   5.6176   17.205   4.1489 -4.544944 6.983623 
1 1 1   24   41   10 o   14.773   3.7713   2.0596   0.9638   4.6141   2.6604   0.6083   1.5114   19.010   6.1467   10.537   4.3712 8.473134 7.542532 
1 1 1   24   41   11 o   18.103   3.7613   4.0533   1.0225   3.7540   2.4760   4.2639   1.7418   17.249   5.9303   18.956   4.6282 -1.706636 7.522545 
1 1 1   24   41   12 o   21.247   3.3751   5.8466   1.0210   2.7740   2.6634   7.7568   1.6558   15.533   6.0114   26.960   3.0708 -11.42690 6.750293 
1 1 1   24   41   13 o   14.393   3.7409   2.2736   0.9739   2.9092   2.3163   1.8125   1.6804   15.678   5.7008   13.108   4.8455 2.570028 7.481857 
1 1 1   24   41   14 o   13.350   4.1681   0.6672   1.5473   1.5575   2.5682  -0.6820   3.8922   13.551   5.6646   13.149   6.1160 0.4016924 8.336238 
1 1 1   24   41   15 o   11.394   3.6945  -0.5331   1.3366  -0.3072   2.9891  -0.7158   2.4177   12.096   5.5190   10.692   4.9131 1.403955 7.388999 
1 1 1   24   41   16 o   12.412   3.7993  -0.4659   1.3643   3.2440   2.8907  -3.7816   2.5835   15.999   6.2479   8.8263   4.3245 7.172355 7.598552 
1 1 1   24   42    0 o   11.286   3.9156  -5.0491   1.9051  -3.8216   2.9983  -7.1885   5.2255   10.068   4.8686   12.504   6.1338 -2.435915 7.831166 
1 1 1   24   42    1 o   13.488   4.3529  -1.3472   1.9153  -3.8830   4.0765   0.9001   3.6127   12.122   5.8197   14.853   6.4749 -2.730648 8.705887 
1 1 1   24   42    2 o   15.954   5.0711   0.3248   2.4223   1.8155   4.2148  -1.6896   5.6955   16.383   7.0656   15.524   7.2762 0.8586254 10.14223 
1 1 1   24   42    3 o   21.295   5.6433   5.6354   1.9160   3.9076   2.7156   9.7751   6.5065   17.978   6.2077   24.612   9.4262 -6.633801 11.28665 
1 1 1   24   42    4 o   18.613   5.2286   3.8493   2.0680   6.6785   4.6664   1.5974   3.7140   21.746   8.0674   15.480   6.6536 6.266486 10.45719 
1 1 1   24   42    5 o   18.131   5.2767   3.0667   2.3582   5.4712   3.9813  -0.4270   5.7846   20.203   7.4603   16.060   7.4644 4.142963 10.55337 
1 1 1   24   42    6 f   15.165   4.8841   0.4978   1.9771  -0.9277   3.0198   3.2010   5.7262   11.998   5.5038   18.332   8.0700 -6.333961 9.768161 
1 1 1   24   42    7 o   22.263   5.4976   6.2241   2.3291   0.9800   4.0489   13.326   5.4835   15.124   6.7063   29.401   8.7132 -14.27666 10.99519 
1 1 1   24   42    8 o   19.893   5.6958   5.2970   2.5889   6.8598   4.6141   3.2993   5.8982   21.530   8.0151   18.256   8.0948 3.273582 11.39162 
1 1 1   24   42    9 o   14.945   3.4062   2.4379   0.7425   3.7724   2.1412   1.7295   1.1366   17.422   5.5026   12.468   4.0164 4.954568 6.812494 
1 1 1   24   42   10 o   11.898   3.4714   1.0388   0.8577   1.6251   2.4146   0.7158   1.3302   13.570   5.5650   10.226   4.1514 3.344359 6.942853 
1 1 1   24   42   11 o   14.624   3.9164   2.2932   1.0493   3.0136   2.7525   1.8493   1.6957   16.040   6.1345   13.209   4.8704 2.831017 7.832807 
1 1 1   24   42   12 o   17.744   3.6207   3.7095   0.9201   5.3699   2.3593   2.6481   1.5084   20.534   5.5941   14.954   4.5982 5.579945 7.241382 
1 1 1   24   42   13 o   18.737   4.1279   4.4914   1.1656   5.9843   2.9030   3.4898   1.9476   20.801   6.3757   16.674   5.2450 4.127657 8.255858 
1 1 1   24   42   14 o   13.429   4.0457   0.8406   1.4199   2.3409   2.1658  -2.0152   4.1226   14.318   5.4515   12.539   5.9793 1.778803 8.091417 
1 1 1   24   42   15 o   10.163   3.3716  -1.6130   1.0987   1.2134   2.8662  -3.3700   1.7818   13.301   5.7824   7.0262   3.4691 6.274330 6.743223 
1 1 1   24   43    0 o   20.584   5.8812   5.2431   2.5818   1.7265   4.3407   10.405   6.3713   16.194   7.0780   24.975   9.3944 -8.780720 11.76236 
1 1 1   24   43    1 o   13.442   4.3439  -0.8225   1.8713   0.7588   3.8646  -2.3071   3.6280   14.791   6.5560   12.093   5.7007 2.697929 8.687899 
1 1 1   24   43    2 o   12.884   4.2961  -2.3426   2.0072  -0.6390   3.2379  -5.1210   5.2808   12.639   5.7606   13.128   6.3752 -0.4886637 8.592281 
1 1 1   24   43    3 o   18.187   5.5564   3.2749   2.5729   1.5329   4.6049   5.4804   5.8307   16.193   7.1698   20.181   8.4905 -3.987505 11.11278 
1 1 1   24   43    4 o   12.066   3.9420  -1.4146   1.6074   0.0338   2.7924  -3.3792   3.7878   12.446   5.5393   11.686   5.6100 0.7600527 7.883912 
1 1 1   24   43    5 o   14.990   4.9108  -0.8828   2.5279   1.0967   4.5650  -3.3393   5.6648   15.700   7.0321   14.280   6.8565 1.419894 9.821511 
1 1 1   24   43    6 o   13.826   4.6156  -1.6924   2.3096  -1.1213   4.0335  -2.4576   5.4036   13.355   6.2171   14.296   6.8238 -0.9413853 9.231267 
1 1 1   24   43    7 o   14.048   4.5980  -1.2321   2.2108   1.3455   3.4130  -5.9720   6.2761   14.455   6.2974   13.641   6.7015 0.8141165 9.196050 
1 1 1   24   43    8 o   20.426   5.7900   6.4349   2.6576   7.9073   4.7032   4.5220   6.1102   22.205   8.1186   18.648   8.2574 3.557301 11.58000 
1 1 1   24   43    9 o   16.890   5.3258   2.3060   2.5905   2.8785   4.6479   1.5852   5.8522   16.980   7.3725   16.800   7.6878 0.1798763 10.65160 
1 1 1   24   43   10 o   15.659   4.3655   2.5401   1.4074   3.1764   2.0920   1.2319   4.3008   16.108   5.4529   15.210   6.8188 0.8983364 8.730953 
1 1 1   24   43   11 o   12.173   4.0191  -1.2836   1.7332  -0.1075   3.2686  -2.6112   3.6895   12.722   5.7955   11.625   5.5700 1.097520 8.038203 
1 1 1   24   43   12 o   14.699   3.8730   2.4867   1.0512   2.3531   2.7740   2.5682   1.6927   14.767   5.9951   14.630   4.9049 0.1371956 7.745914 
1 1 1   24   43   13 o   12.397   4.1152  -1.2753   1.8113  -0.0461   2.9768  -3.1857   4.6264   12.260   5.5703   12.534   6.0590 -0.2745848 8.230460 
1 1 1   24   43   14 o   26.698   3.6442   8.7327   1.2871   10.651   3.1273   7.3912   2.1873   28.632   5.6627   24.764   4.5885 3.867884 7.288366 
1 1 1   24   44    0 o   15.954   5.0008   0.1587   2.4578   4.3407   4.6141  -4.6080   5.2593   18.687   7.6831   13.222   6.4031 5.465880 10.00153 
1 1 1   24   44    1 o   18.925   4.5068   3.6250   1.8266   8.3743   3.4468  -1.7295   3.8861   25.068   6.7314   12.782   5.9944 12.28598 9.013586 
1 1 1   24   44    2 o   15.630   5.0621   0.1679   2.5263  -2.1197   4.7002   2.8262   5.4620   13.654   6.4540   17.607   7.8004 -3.952825 10.12428 
1 1 1   24   44    3 o   16.799   4.9320   2.7322   1.9644   3.8799   3.0321   0.6205   5.5787   17.522   6.5024   16.076   7.4174 1.445581 9.864023 
1 1 1   24   44    4 o   19.888   5.6150   4.2888   2.5350  -1.6620   4.2977   12.847   6.1809   13.226   6.2261   26.550   9.3460 -13.32408 11.22996 
1 1 1   24   44    5 o   34.336   4.8078   15.663   2.2235   18.994   5.0811   13.071   3.9537   37.244   7.0770   31.427   6.5096 5.816723 9.615525 
1 1 1   24   44    6 o   16.134   5.1144   1.9827   2.1674   1.0906   3.3515   3.6157   6.1348   14.129   6.1972   18.139   8.1377 -4.009402 10.22872 
1 1 1   24   44    7 o   16.298   5.0598   0.4981   2.5563   4.8814   4.3592  -5.7170   6.1809   18.904   7.5805   13.692   6.7038 5.212531 10.11952 
1 1 1   24   44    8 o   29.347   5.8388   14.291   2.7936   17.470   4.8937   10.061   6.5096   35.631   7.1189   23.062   9.2568 12.56955 11.67766 
1 1 1   24   44    9 o   21.405   5.5934   7.2238   2.5324   10.746   4.6633   3.0382   5.5419   25.731   8.1199   17.079   7.6949 8.652361 11.18682 
1 1 1   24   44   10 o   15.643   4.8687   2.2543   1.5166   0.8018   2.0521   6.3683   5.8122   11.731   4.9907   19.554   8.3613 -7.823241 9.737498 
1 1 1   24   44   11 o   25.273   3.7626   7.6637   0.9901   8.6292   3.6342   7.3021   1.3609   24.223   7.0672   26.323   2.5850 -2.100225 7.525144 
1 1 1   24   44   12 o   12.788   3.7543   1.3129   1.0339   2.8416   2.7525   0.3932   1.6558   15.294   6.0615   10.281   4.4313 5.012362 7.508517 
1 1 1   24   45    0 o   14.370   4.6641  -0.2233   2.1517   1.4561   3.3577  -3.2195   5.9904   14.443   6.2686   14.296   6.9080 0.1471786 9.328220 
1 1 1   24   45    1 o   18.347   5.2420   4.2497   2.2362   1.6957   4.8783   6.4113   4.1288   16.024   7.2198   20.670   7.6018 -4.646166 10.48393 
1 1 1   24   45    2 f   16.467   5.1763   2.2006   2.2300   0.3686   3.6157   5.1487   5.8184   13.774   6.2103   19.161   8.2830 -5.386531 10.35254 
1 1 1   24   45    3 o   19.810   5.7187   5.7069   2.5736   6.5003   4.6725   4.7339   5.7293   20.688   7.9712   18.932   8.2021 1.756241 11.43741 
1 1 1   24   45    4 o   19.350   5.7955   4.9495   2.6913   2.1596   4.7032   8.6815   6.2915   16.418   7.2607   22.281   9.0352 -5.862318 11.59103 
1 1 1   24   45    5 o   17.174   5.3270   1.4297   1.9929  -2.8047   2.8416   11.373   6.6724   10.078   4.8433   24.270   9.4894 -14.19221 10.65396 
1 1 1   24   45    6 o   18.795   5.5192   5.0971   2.4376   6.4911   4.8783   3.7048   4.8722   20.153   8.0436   17.438   7.5595 2.714798 11.03837 
1 1 1   24   45    7 f   13.847   4.6604  -0.7154   2.0550  -2.3839   3.1181   2.5098   6.0273   10.781   5.1549   16.914   7.7657 -6.132513 9.320897 
1 1 1   24   45    8 o   23.569   6.2723   10.424   2.8427   10.101   5.2746   10.801   6.1655   23.735   8.6055   23.402   9.1276 0.3334236 12.54462 
1 1 1   24   45    9 o   14.921   4.9114   0.2397   2.5547   1.2841   5.0012  -0.8509   5.2224   15.462   7.0886   14.379   6.7998 1.082990 9.822724 
1 1 1   24   45   10 o   20.017   6.2978   5.6187   2.8078   5.6187   2.8078  ?   ?    20.017   6.2978  ?   ?       ?      ? 
1 1 1   24   45   11 o   13.934   6.5396  -0.0860   4.6571  -0.0860   4.6571  ?   ?    13.934   6.5396  ?   ?       ?      ? 
1 1 1   24   46    0 o   24.348   6.2199   10.268   2.7419   9.9195   5.0411   10.684   6.0119   24.476   8.4572   24.221   9.1227 0.2547112 12.43975 
1 1 1   24   46    1 o   25.874   8.4388   11.032   5.0104   11.032   5.0104  ?   ?    25.874   8.4388  ?   ?       ?      ? 
1 1 1   24   46    2 o   11.849   5.8565  -6.8106   5.1118  -6.8106   5.1118  ?   ?    11.849   5.8565  ?   ?       ?      ? 
1 1 1   24   46    3 o   15.501   5.1484   0.4991   2.7292  -0.4700   4.6571   1.8708   6.5925   14.143   6.6199   16.858   7.8868 -2.715337 10.29686 
1 1 1   24   46    4 o   20.294   5.5405   6.5183   2.3881   7.8950   4.0980   4.5957   5.7231   22.388   7.6319   18.199   8.0338 4.188910 11.08091 
1 1 1   24   46    5 o   22.704   6.0689   9.3396   2.8340   11.446   5.1947   6.8106   6.2362   25.583   8.5926   19.826   8.5729 5.757694 12.13781 
1 1 1   24   46    6 o   12.961   4.4118  -1.8740   2.1149  -1.6067   3.2440  -2.3747   6.0764   11.488   5.4083   14.435   6.9718 -2.946534 8.823593 
1 1 1   24   46    7 o   21.756   5.6295   7.9420   2.2673   8.6722   4.6080   7.2346   4.4636   22.610   8.0585   20.902   7.8630 1.708435 11.25905 
1 1 1   24   46    8 o   15.109   4.9027   1.2842   2.3951   1.2810   5.0166   1.2872   4.5834   15.257   7.0374   14.960   6.8281 0.2978592 9.805478 
1 1 1   24   46    9 o   13.352   4.4040  -0.8218   2.0843   2.5620   4.3745  -3.9014   3.9813   15.571   6.9314   11.133   5.4348 4.438013 8.808020 
1 1 1   24   47    0 o   22.124   7.8996   8.0210   4.4298   8.0210   4.4298  ?   ?    22.124   7.8996  ?   ?       ?      ? 
1 1 1   24   47    1 o   24.929   7.4318   9.4280   3.9813   9.4280   3.9813  ?   ?    24.929   7.4318  ?   ?       ?      ? 
1 1 1   24   47    2 o   14.151   6.4376   0.6205   4.0028   0.6205   4.0028  ?   ?    14.151   6.4376  ?   ?       ?      ? 
1 1 1   24   47    3 o   24.321   6.8673   8.5248   3.4867   8.5248   3.4867  ?   ?    24.321   6.8673  ?   ?       ?      ? 
1 1 1   24   47    4 o   10.716   5.3414  -7.8274   4.6172  -7.8274   4.6172  ?   ?    10.716   5.3414  ?   ?       ?      ? 
1 1 1   24   47    5 o   15.497   6.5545   2.7187   3.5051   2.7187   3.5051  ?   ?    15.497   6.5545  ?   ?       ?      ? 
1 1 1   24   47    6 o   22.680   8.5444   9.9256   5.2746   9.9256   5.2746  ?   ?    22.680   8.5444  ?   ?       ?      ? 
1 1 1   24   48    0 o   19.213   7.2734   5.7723   3.8369   5.7723   3.8369  ?   ?    19.213   7.2734  ?   ?       ?      ? 
1 1 1   24   48    1 o   20.529   7.8822   7.3206   4.5588   7.3206   4.5588  ?   ?    20.529   7.8822  ?   ?       ?      ? 
1 1 1   24   48    2 o   11.670   5.4058  -0.5990   3.0013  -0.5990   3.0013  ?   ?    11.670   5.4058  ?   ?       ?      ? 
1 1 1   25    0    0 o   88.946   2.1649   79.307   3.8461   79.307   3.8461   79.307   3.8461   88.946   2.1649   88.946   2.1649 0.000000 0.000000 
1 1 1   25    0    1 o   7.3821   4.9856  -0.7987   2.0705  -0.7987   2.0705  -0.7987   2.0705   7.3821   4.9856   7.3821   4.9856 0.000000 0.000000 
1 1 1   25    0    2 o   52.059   2.4816   27.310   2.5713   27.310   2.5713   27.310   2.5713   52.059   2.4816   52.059   2.4816 0.000000 0.000000 
1 1 1   25    0    3 o   88.954   2.2705   79.347   4.0335   79.347   4.0335   79.347   4.0335   88.954   2.2705   88.954   2.2705 0.000000 0.000000 
1 1 1   25    0    4 o   76.920   2.7192   59.462   4.1718   59.462   4.1718   59.462   4.1718   76.920   2.7192   76.920   2.7192 0.000000 0.000000 
1 1 1   25    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    0    6 o  146.536   3.5833  215.706   10.488  215.706   10.488  215.706   10.488  146.536   3.5833  146.536   3.5833 0.000000 0.000000 
1 1 1   25    0    7 o   44.356   2.1192   19.830   1.8708   19.830   1.8708   19.830   1.8708   44.356   2.1192   44.356   2.1192 0.000000 0.000000 
1 1 1   25    0    8 o  121.860   2.1822  148.823   5.3146  148.823   5.3146  148.823   5.3146  121.860   2.1822  121.860   2.1822 0.000000 0.000000 
1 1 1   25    0    9 f   95.261   2.1469   91.002   4.0858   91.002   4.0858   91.002   4.0858   95.261   2.1469   95.261   2.1469 0.000000 0.000000 
1 1 1   25    0   10 o   28.683   2.7903   8.4787   1.5729   8.4787   1.5729   8.4787   1.5729   28.683   2.7903   28.683   2.7903 0.000000 0.000000 
1 1 1   25    0   11 o   8.3735   5.0373   0.7588   1.4899   0.7588   1.4899   0.7588   1.4899   8.3735   5.0373   8.3735   5.0373 0.000000 0.000000 
1 1 1   25    0   12 o  121.128   2.2272  147.146   5.3914  147.146   5.3914  147.146   5.3914  121.128   2.2272  121.128   2.2272 0.000000 0.000000 
1 1 1   25    0   13 o   65.469   1.9299   43.042   2.5221   43.042   2.5221   43.042   2.5221   65.469   1.9299   65.469   1.9299 0.000000 0.000000 
1 1 1   25    0   14 o   6.2950   4.3108  -0.8509   1.6343  -0.8509   1.6343  -0.8509   1.6343   6.2950   4.3108   6.2950   4.3108 0.000000 0.000000 
1 1 1   25    0   15 o   38.185   2.6361   14.841   1.9937   14.841   1.9937   14.841   1.9937   38.185   2.6361   38.185   2.6361 0.000000 0.000000 
1 1 1   25    0   16 o   63.544   2.0594   40.603   2.6112   40.603   2.6112   40.603   2.6112   63.544   2.0594   63.544   2.0594 0.000000 0.000000 
1 1 1   25    0   17 o   42.587   2.1944   18.334   1.8586   18.334   1.8586   18.334   1.8586   42.587   2.1944   42.587   2.1944 0.000000 0.000000 
1 1 1   25    0   18 o   4.1017   2.9947  -2.4023   1.2780  -2.4023   1.2780  -2.4023   1.2780   4.1017   2.9947   4.1017   2.9947 0.000000 0.000000 
1 1 1   25    0   19 o   7.9251   5.1434   0.0645   1.8831   0.0645   1.8831   0.0645   1.8831   7.9251   5.1434   7.9251   5.1434 0.000000 0.000000 
1 1 1   25    0   20 o   25.409   3.3926   6.6632   1.7080   6.6632   1.7080   6.6632   1.7080   25.409   3.3926   25.409   3.3926 0.000000 0.000000 
1 1 1   25    0   21 f   34.743   3.1110   12.482   2.1289   12.482   2.1289   12.482   2.1289   34.743   3.1110   34.743   3.1110 0.000000 0.000000 
1 1 1   25    0   22 o   17.247   6.0184   3.9997   1.8739   3.9997   1.8739   3.9997   1.8739   17.247   6.0184   17.247   6.0184 0.000000 0.000000 
1 1 1   25    0   23 o   8.6467   5.5062   0.4393   2.0337   0.4393   2.0337   0.4393   2.0337   8.6467   5.5062   8.6467   5.5062 0.000000 0.000000 
1 1 1   25    0   24 o   56.847   2.5865   32.852   2.9276   32.852   2.9276   32.852   2.9276   56.847   2.5865   56.847   2.5865 0.000000 0.000000 
1 1 1   25    0   25 o   26.784   3.7160   7.5479   1.9476   7.5479   1.9476   7.5479   1.9476   26.784   3.7160   26.784   3.7160 0.000000 0.000000 
1 1 1   25    0   26 o   19.698   5.7372   4.9428   1.9599   4.9428   1.9599   4.9428   1.9599   19.698   5.7372   19.698   5.7372 0.000000 0.000000 
1 1 1   25    0   27 o   9.4534   5.9444   0.8264   2.2979   0.8264   2.2979   0.8264   2.2979   9.4534   5.9444   9.4534   5.9444 0.000000 0.000000 
1 1 1   25    0   28 o   36.974   3.1470   14.282   2.2948   14.282   2.2948   14.282   2.2948   36.974   3.1470   36.974   3.1470 0.000000 0.000000 
1 1 1   25    0   29 o   15.788   6.4233   3.7663   1.9814   3.7663   1.9814   3.7663   1.9814   15.788   6.4233   15.788   6.4233 0.000000 0.000000 
1 1 1   25    0   30 o   39.581   3.5141   16.650   2.7402   16.650   2.7402   16.650   2.7402   39.581   3.5141   39.581   3.5141 0.000000 0.000000 
1 1 1   25    0   31 f   38.772   3.5211   16.017   2.6880   16.017   2.6880   16.017   2.6880   38.772   3.5211   38.772   3.5211 0.000000 0.000000 
1 1 1   25    0   32 o   11.359   6.5872   2.1903   2.3992   2.1903   2.3992   2.1903   2.3992   11.359   6.5872   11.359   6.5872 0.000000 0.000000 
1 1 1   25    0   33 o   16.674   8.7645   5.7078   3.8277   5.7078   3.8277   5.7078   3.8277   16.674   8.7645   16.674   8.7645 0.000000 0.000000 
1 1 1   25    1    0 o   37.687   2.1350   14.264   1.1342   15.744   2.2886   12.810   2.2487   39.633   2.8873   35.742   3.1457 3.890560 4.269924 
1 1 1   25    1    1 o   45.824   2.0227   21.059   1.3041   17.990   2.5221   24.346   2.7003   42.360   2.9770   49.288   2.7393 -6.927864 4.045487 
1 1 1   25    1    2 o  127.099   2.0440  162.364   3.4673  164.124   5.8214  159.771   8.5739  128.013   2.2738  126.185   3.3974 1.828209 4.088059 
1 1 1   25    1    3 o   50.489   2.0882   25.797   1.4707   28.963   2.8293   22.370   3.0628   53.759   2.6315   47.220   3.2431 6.539288 4.176431 
1 1 1   25    1    4 o   51.062   1.9970   25.619   1.4118   18.985   2.4730   34.446   3.2901   43.512   2.8417   58.612   2.8067 -15.10051 3.994070 
1 1 1   25    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    1    6 o   22.445   3.0122   5.6610   0.9313   1.9292   1.9476   9.0808   1.7848   14.813   5.2431   30.077   2.9671 -15.26386 6.024442 
1 1 1   25    1    7 o  167.836   1.8459  282.343   4.3775  294.654   9.0501  270.809   8.4787  171.370   2.6405  164.302   2.5802 7.067993 3.691873 
1 1 1   25    1    8 f   68.262   1.3482   46.322   1.2924   53.170   2.8447   40.621   2.3685   72.847   1.9525   63.678   1.8597 9.168503 2.696468 
1 1 1   25    1    9 o   26.962   2.1308   7.6266   0.7614   5.3975   1.6681   9.4986   1.4008   23.149   3.6030   30.775   2.2759 -7.626640 4.261619 
1 1 1   25    1   10 o   98.108   1.4758   95.991   2.0322  104.171   4.4698   89.171   3.7263  101.905   2.1931   94.311   1.9756 7.594444 2.951696 
1 1 1   25    1   11 o   32.070   2.3591   11.043   0.9729   6.1563   2.0060   15.646   1.8893   24.667   4.0662   39.474   2.3931 -14.80725 4.718144 
1 1 1   25    1   12 o   28.554   2.5109   8.6483   0.9302   11.459   1.8155   5.6955   1.9077   33.757   2.6891   23.352   4.2411 10.40529 5.021830 
1 1 1   25    1   13 o   42.595   1.6294   18.359   0.9410   17.418   2.2180   19.053   1.6343   41.608   2.6653   43.583   1.8749 -1.975361 3.258746 
1 1 1   25    1   14 o   48.787   1.6288   24.138   1.1050   21.581   2.3654   26.379   2.0736   46.313   2.5538   51.262   2.0226 -4.949032 3.257668 
1 1 1   25    1   15 f   58.464   1.5214   34.109   1.2487   38.071   2.7525   30.818   2.2856   61.538   2.2364   55.389   2.0632 6.149475 3.042753 
1 1 1   25    1   16 o   39.740   1.9047   15.913   1.0697   16.454   2.2026   15.403   2.0797   40.392   2.7266   39.089   2.6603 1.302952 3.809352 
1 1 1   25    1   17 o   97.462   1.6629   95.486   2.2821   98.390   4.8660   92.922   4.2977   98.823   2.4620   96.100   2.2361 2.723007 3.325859 
1 1 1   25    1   18 o   42.019   1.8720   17.800   1.1054   18.306   2.3839   17.363   2.0613   42.550   2.8012   41.488   2.4842 1.061981 3.744080 
1 1 1   25    1   19 o   20.164   3.5239   4.3900   1.0106   3.4007   2.0029   5.3975   2.0398   17.876   5.2567   22.453   4.6947 -4.576509 7.047853 
1 1 1   25    1   20 o   82.853   1.3931   69.150   1.6318   69.716   3.2256   68.570   3.3024   83.206   1.9383   82.500   2.0014 0.7055511 2.786193 
1 1 1   25    1   21 o   40.275   2.3390   16.618   1.3198   20.097   2.7648   13.440   2.5252   44.364   3.1160   36.185   3.4893 8.179054 4.678085 
1 1 1   25    1   22 o   31.369   2.0016   10.105   0.8785   11.256   1.7050   8.8811   1.8125   33.280   2.5615   29.457   3.0764 3.822458 4.003243 
1 1 1   25    1   23 o   38.585   2.0161   15.239   1.0989   15.833   2.1780   14.635   2.2180   39.369   2.7662   37.800   2.9338 1.568558 4.032266 
1 1 1   25    1   24 o   54.071   1.7042   29.688   1.2970   34.391   2.7464   25.479   2.4576   58.137   2.3620   50.005   2.4574 8.131809 3.408462 
1 1 1   25    1   25 o   74.537   1.4847   56.506   1.5551   57.904   2.9491   54.946   3.2901   75.592   1.9507   73.482   2.2387 2.109627 2.969340 
1 1 1   25    1   26 o   12.296   3.3877   1.1990   0.8497   1.0967   1.7418   1.2964   1.6589   12.187   4.8245   12.406   4.7572 -0.2193832 6.775454 
1 1 1   25    1   27 o   41.166   2.2027   17.605   1.2750   15.151   2.3685   20.466   2.7617   38.081   3.1098   44.252   3.1205 -6.171234 4.405495 
1 1 1   25    1   28 o   30.724   2.7937   10.171   1.2073   8.9702   2.4023   11.385   2.4269   28.771   4.1749   32.677   3.7134 -3.906294 5.587388 
1 1 1   25    1   29 o   18.945   4.2769   4.4778   1.2902   4.7186   2.6450   4.2486   2.5190   19.373   6.1155   18.518   5.9806 0.8554802 8.553769 
1 1 1   25    1   30 o   38.452   2.3019   15.830   1.2409   18.837   2.5774   13.038   2.3931   42.125   3.0593   34.779   3.4404 7.345890 4.603865 
1 1 1   25    1   31 o   35.227   2.9376   13.889   1.4584   15.090   2.9184   12.690   2.9153   36.928   3.9515   33.527   4.3477 3.401005 5.875118 
1 1 1   25    1   32 o   15.748   3.7458   2.6761   1.1471   0.1352   2.2610   5.2931   2.3286   11.264   5.0010   20.232   5.5779 -8.968093 7.491535 
1 1 1   25    1   33 o   19.654   4.8766   5.8770   1.7370   5.0411   5.1640   6.3007   2.6173   17.835   7.7579   21.473   5.9108 -3.638000 9.753115 
1 1 1   25    2    0 o   98.697   1.5413   97.531   2.1506   98.184   4.3745   96.900   4.2301   99.020   2.2089   98.374   2.1500 0.6461029 3.082518 
1 1 1   25    2    1 o  234.617   2.3909  551.672   7.9196  570.018   16.530  534.798   15.203  238.337   3.4679  230.896   3.2922 7.441193 4.781727 
1 1 1   25    2    2 o   61.110   1.6601   37.494   1.4292   33.503   2.8447   41.524   2.8723   57.830   2.4595   64.391   2.2304 -6.561722 3.320208 
1 1 1   25    2    3 o   53.095   2.1689   28.161   1.6209   26.241   3.0198   30.385   3.4990   51.156   2.9516   55.035   3.1789 -3.879288 4.337869 
1 1 1   25    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    2    6 o   45.598   1.6938   21.157   1.0693   24.905   2.0675   17.142   2.2149   49.858   2.0734   41.338   2.6791 8.520042 3.387646 
1 1 1   25    2    7 o  128.698   1.6819  165.271   3.0435  179.693   6.6232  153.010   5.6310  133.853   2.4741  123.543   2.2790 10.30988 3.363724 
1 1 1   25    2    8 o  139.989   1.5848  196.417   3.1350  194.021   6.1041  198.946   6.4451  139.119   2.1938  140.858   2.2878 -1.739166 3.169670 
1 1 1   25    2    9 o   69.029   1.4698   47.824   1.4323   50.906   2.8570   44.725   2.8723   71.268   2.0044   66.790   2.1503 4.477921 2.939591 
1 1 1   25    2   10 o   41.719   1.6899   17.804   0.9633   23.734   1.9753   12.159   1.8801   48.652   2.0300   34.786   2.7023 13.86562 3.379852 
1 1 1   25    2   11 o  102.719   1.4511  105.375   2.0986  114.844   4.5251   97.186   3.9137  106.994   2.1146   98.444   1.9878 8.550316 2.902237 
1 1 1   25    2   12 o   40.166   1.6324   15.770   0.9050   20.453   2.1780   12.442   1.5483   45.124   2.4134   35.207   2.1988 9.917095 3.264862 
1 1 1   25    2   13 o   56.493   1.4138   31.725   1.1200   27.319   2.0367   37.107   2.4883   52.182   1.9516   60.805   2.0461 -8.623203 2.827612 
1 1 1   25    2   14 o  124.171   1.5784  154.501   2.7440  159.922   6.0395  149.987   5.0289  126.118   2.3944  122.224   2.0572 3.893669 3.156795 
1 1 1   25    2   15 o   54.753   1.5457   30.088   1.1903   30.846   2.5528   29.427   2.2303   55.382   2.3048   54.124   2.0604 1.258362 3.091429 
1 1 1   25    2   16 f   14.470   3.0504   1.3423   0.9176   3.8830   1.4776  -2.8201   2.4207   19.187   3.9837   9.7538   4.6206 9.432960 6.100759 
1 1 1   25    2   17 o   20.918   3.1075   4.5422   0.8649   4.4360   1.4469   4.7002   2.1504   20.907   3.4604   20.930   5.1625 -0.2288246E-01 6.214964 
1 1 1   25    2   18 o   38.280   1.8248   14.651   0.9758   16.414   2.2088   13.256   1.7480   40.300   2.7404   36.259   2.4104 4.040527 3.649624 
1 1 1   25    2   19 o  100.262   1.5805  101.355   2.2382  100.021   4.5865  102.626   4.3715   99.593   2.3026  100.930   2.1656 -1.337166 3.160969 
1 1 1   25    2   20 o   76.979   1.4327   59.880   1.5519   63.243   3.0013   56.279   3.2133   79.261   1.8933   74.697   2.1509 4.563377 2.865486 
1 1 1   25    2   21 o  110.847   1.6895  123.571   2.6236  135.236   5.8337  114.039   4.7677  115.488   2.5257  106.205   2.2446 9.282631 3.378938 
1 1 1   25    2   22 o   14.141   3.5629   1.8710   0.8865   2.3470   2.0214   1.4991   1.5790   15.361   5.3507   12.920   4.7060 2.440824 7.125803 
1 1 1   25    2   23 o   18.235   3.1614   3.4944   0.9592   0.6943   1.9753   6.1379   1.8647   12.195   5.0226   24.275   3.8408 -12.08002 6.322851 
1 1 1   25    2   24 o   36.960   2.2377   14.119   1.1617   14.558   2.2057   13.630   2.4545   37.649   2.9293   36.270   3.3836 1.378746 4.475451 
1 1 1   25    2   25 o   56.232   1.6944   32.195   1.3441   33.893   2.8385   30.668   2.5528   57.606   2.4638   54.858   2.3268 2.747578 3.388786 
1 1 1   25    2   26 o   38.995   1.8230   15.621   1.0053   15.667   2.0244   15.575   1.9968   39.047   2.5923   38.943   2.5637 0.1035309 3.645961 
1 1 1   25    2   27 o   61.540   1.6728   38.818   1.4543   40.498   3.0167   37.254   2.8078   62.801   2.4018   60.280   2.3290 2.520653 3.345569 
1 1 1   25    2   28 o   27.559   3.2653   8.8396   1.1689   5.5572   2.4453   11.846   2.2395   21.591   5.6121   33.528   3.3397 -11.93708 6.530627 
1 1 1   25    2   29 o   24.341   3.7327   7.0507   1.2447   6.5003   2.3439   7.6739   2.6542   23.402   5.1474   25.280   5.4070 -1.878567 7.465367 
1 1 1   25    2   30 o   20.333   4.0694   5.2145   1.2920   3.2072   2.5344   7.3021   2.6358   16.347   5.9613   24.319   5.5410 -7.971256 8.138783 
1 1 1   25    2   31 o   20.903   3.6873   5.1067   1.4815   9.8212   2.7095  -0.5806   3.2686   29.268   4.6288   12.539   5.7410 16.72934 7.374561 
1 1 1   25    2   32 o   30.264   3.0389   10.501   1.3002   10.860   2.6143   10.147   2.5866   30.829   4.2399   29.699   4.3547 1.130369 6.077840 
1 1 1   25    2   33 o   33.781   4.4211   16.524   1.7192   11.477   4.7892   19.351   2.6819   25.470   8.2484   42.092   3.1857 -16.62259 8.842212 
1 1 1   25    3    0 o  126.655   1.7117  160.091   3.0553  174.453   6.5341  147.477   5.7385  131.965   2.4757  121.344   2.3646 10.62170 3.423481 
1 1 1   25    3    1 o  181.580   1.9407  329.930   4.9766  307.685   9.5754  354.002   10.362  175.219   2.7324  187.941   2.7567 -12.72224 3.881417 
1 1 1   25    3    2 o   87.101   1.4291   75.954   1.7552   75.832   3.3608   76.087   3.6741   87.032   1.9308   87.169   2.1075 -0.1367645 2.858178 
1 1 1   25    3    3 o  112.682   1.7768  127.006   2.8264  134.206   5.9259  120.441   5.4036  115.726   2.5603  109.638   2.4643 6.087051 3.553593 
1 1 1   25    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    3    6 o   76.666   1.3262   58.434   1.4209   63.808   3.1949   54.129   2.5590   79.809   2.0016   73.522   1.7403 6.286400 2.652330 
1 1 1   25    3    7 o   38.141   1.5847   14.592   0.8538   14.147   1.7326   15.025   1.6835   37.563   2.3062   38.718   2.1740 -1.154453 3.169396 
1 1 1   25    3    8 o   38.196   1.5529   14.475   0.8264   11.038   1.4961   18.718   1.8463   33.179   2.2545   43.213   2.1363 -10.03350 3.105877 
1 1 1   25    3    9 o   50.854   1.4587   25.919   1.0489   25.332   2.0675   26.524   2.1289   50.270   2.0564   51.438   2.0694 -1.168289 2.917356 
1 1 1   25    3   10 o   54.259   1.3781   29.605   1.0529   32.557   2.0951   26.622   2.1166   56.995   1.8380   51.524   2.0540 5.470592 2.756285 
1 1 1   25    3   11 o   21.460   2.8522   4.7653   0.8438   5.6340   1.7142   3.9229   1.6620   23.625   3.6279   19.296   4.4021 4.328579 5.704434 
1 1 1   25    3   12 o   66.110   1.3964   43.832   1.3030   43.662   2.5129   44.016   2.7064   65.984   1.9042   66.236   2.0430 -0.2522812 2.792799 
1 1 1   25    3   13 o   34.836   2.0533   12.227   1.0084   13.701   2.0736   10.832   1.9630   36.888   2.8107   32.784   2.9939 4.104248 4.106499 
1 1 1   25    3   14 o   72.022   1.3511   51.937   1.3661   53.692   2.9676   50.439   2.5313   73.131   2.0289   70.913   1.7848 2.218674 2.702243 
1 1 1   25    3   15 o   85.912   1.3861   73.717   1.6745   81.088   3.6465   67.458   3.0966   89.849   2.0292   81.975   1.8887 7.874458 2.772183 
1 1 1   25    3   16 o   15.880   2.8630   2.6829   0.6613   3.4437   1.2626   1.8463   1.3885   18.116   3.6127   13.644   4.4424 4.471929 5.725984 
1 1 1   25    3   17 o   51.043   1.5321   25.826   1.0890   22.392   1.9200   30.327   2.5160   47.197   2.0340   54.889   2.2919 -7.691467 3.064285 
1 1 1   25    3   18 o   53.473   1.7588   28.710   1.3163   22.788   2.4453   35.614   2.8508   47.513   2.5733   59.434   2.3983 -11.92088 3.517638 
1 1 1   25    3   19 o   76.237   1.4293   58.020   1.5252   64.576   3.4161   52.731   2.7556   80.068   2.1332   72.406   1.9029 7.661888 2.858582 
1 1 1   25    3   20 o   50.808   1.6974   26.259   1.1976   27.759   2.2057   24.478   2.6204   52.469   2.1019   49.148   2.6659 3.321251 3.394816 
1 1 1   25    3   21 o   48.486   1.6930   23.591   1.1491   26.610   2.5774   21.163   2.0736   51.228   2.5156   45.744   2.2665 5.483269 3.386071 
1 1 1   25    3   22 o   37.032   1.9730   14.068   1.0172   14.939   1.8924   13.056   2.1995   38.357   2.4668   35.707   3.0800 2.649891 3.946029 
1 1 1   25    3   23 o   10.965   3.3510  -0.8969   1.0388  -2.9921   1.9937   1.3824   2.1688   8.2157   3.9725   13.714   5.3979 -5.498586 6.702075 
1 1 1   25    3   24 o   58.857   1.7844   35.183   1.4596   36.846   3.3147   33.875   2.6081   59.978   2.7632   57.737   2.2586 2.241482 3.568894 
1 1 1   25    3   25 o   43.116   1.9890   19.054   1.2095   20.767   2.5651   17.526   2.2886   44.927   2.8548   41.306   2.7703 3.620560 3.978022 
1 1 1   25    3   26 o   20.969   3.4455   4.9908   1.0047   4.3499   1.9599   5.6648   2.0613   19.509   5.0002   22.428   4.7416 -2.919693 6.890919 
1 1 1   25    3   27 o   27.306   3.5614   8.5957   1.3186   6.4942   2.7064   10.592   2.5713   23.280   5.8221   31.332   4.1033 -8.051790 7.122742 
1 1 1   25    3   28 o   23.196   3.3630   6.2873   1.0831   8.5586   2.0920   3.8492   2.2456   28.332   3.6921   18.060   5.6222 10.27132 6.726078 
1 1 1   25    3   29 o   24.216   3.6260   7.0089   1.2081   5.6648   2.6665   8.1224   2.2088   21.221   6.0099   27.211   4.0586 -5.989977 7.251957 
1 1 1   25    3   30 o   23.593   3.5216   6.5744   1.1153   6.0180   1.9538   7.3144   2.5989   22.804   4.4423   24.381   5.4656 -1.577129 7.043235 
1 1 1   25    3   31 o   28.021   2.9641   9.1183   1.0775   12.303   2.1412   5.8921   2.1688   33.935   3.1549   22.107   5.0189 11.82806 5.928143 
1 1 1   25    3   32 o   35.890   2.2698   13.788   1.1407   11.824   2.0582   16.229   2.5590   33.141   3.1053   38.639   3.3114 -5.497818 4.539627 
1 1 1   25    3   33 o   9.5735   3.2296  -1.6211   1.1192  -3.0966   3.2133  -0.8325   1.7172   10.327   5.0018   8.8205   4.0870 1.506086 6.459267 
1 1 1   25    4    0 o  124.416   1.5252  155.107   2.6810  161.691   5.3330  148.451   5.3914  127.077   2.0983  121.754   2.2140 5.322815 3.050396 
1 1 1   25    4    1 o  117.859   1.5965  138.771   2.6545  125.755   5.0565  153.154   5.5880  112.056   2.2562  123.662   2.2594 -11.60587 3.193025 
1 1 1   25    4    2 o  108.697   1.6297  119.136   2.4774  107.422   5.2009  129.792   4.7309  103.543   2.5115  113.850   2.0777 -10.30686 3.259474 
1 1 1   25    4    3 o   66.496   2.0714   44.359   1.9469   46.019   3.8922   42.698   3.8953   67.745   2.8727   65.247   2.9850 2.497162 4.142806 
1 1 1   25    4    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    4    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    4    6 o  112.538   1.5464  126.770   2.4584  119.341   4.7493  134.741   5.0964  109.126   2.1761  115.950   2.1977 -6.824791 3.092755 
1 1 1   25    4    7 o   34.263   1.8205   11.643   0.8528   12.681   2.0582   10.909   1.4561   35.537   2.8959   32.989   2.2070 2.548595 3.641025 
1 1 1   25    4    8 o  128.717   1.6952  166.124   3.0847  159.971   6.0549  172.514   6.2884  126.288   2.3973  131.146   2.3975 -4.857544 3.390382 
1 1 1   25    4    9 o   66.882   1.3662   44.953   1.2705   43.650   2.8140   46.025   2.3163   65.980   2.1324   67.783   1.7086 -1.803307 2.732495 
1 1 1   25    4   10 o   59.078   1.3665   35.035   1.1397   37.085   2.2641   32.956   2.2948   60.826   1.8611   57.330   2.0014 3.496361 2.732995 
1 1 1   25    4   11 o   82.052   1.3644   67.156   1.5727   72.902   3.4406   62.319   2.8969   85.257   2.0178   78.846   1.8371 6.411064 2.728793 
1 1 1   25    4   12 o   20.531   3.2410   4.4513   0.9170   4.4513   1.8432   4.4513   1.8248   20.529   4.6035   20.533   4.5633 -0.4121780E-02 6.481955 
1 1 1   25    4   13 f   92.917   1.4208   86.516   1.8573   88.772   3.9782   84.541   3.4836   94.033   2.1153   91.800   1.8974 2.232414 2.841623 
1 1 1   25    4   14 o  121.895   1.5078  147.968   2.5696  164.257   5.7846  134.950   4.6234  127.846   2.2623  115.945   1.9938 11.90119 3.015500 
1 1 1   25    4   15 o   13.351   3.1769   0.8938   0.8805  -1.5268   1.7234   3.4222   1.8002   8.7348   4.0654   17.966   4.8829 -9.231685 6.353741 
1 1 1   25    4   16 o   45.459   1.6310   20.832   1.0234   14.580   1.9046   28.093   2.2118   38.047   2.5030   52.871   2.0917 -14.82380 3.261945 
1 1 1   25    4   17 o   57.053   1.4786   32.749   1.1888   28.806   2.3163   36.907   2.4422   53.511   2.1643   60.594   2.0152 -7.082661 2.957259 
1 1 1   25    4   18 o   34.953   2.1853   12.638   1.0480   15.735   2.0582   9.4249   2.1350   39.475   2.6070   30.432   3.5079 9.042747 4.370588 
1 1 1   25    4   19 o   87.884   1.5298   77.635   1.8943   67.913   3.6035   88.409   3.9936   82.088   2.1949   93.680   2.1315 -11.59239 3.059543 
1 1 1   25    4   20 o   60.597   1.5147   36.452   1.2754   31.565   2.2333   42.959   2.9737   55.972   1.9951   65.222   2.2797 -9.250610 3.029384 
1 1 1   25    4   21 o   59.133   1.7684   35.581   1.4695   33.113   3.0505   37.875   2.8355   57.090   2.6717   61.176   2.3175 -4.086040 3.536717 
1 1 1   25    4   22 o   37.777   2.2583   14.963   1.1645   17.639   2.1842   11.907   2.4945   41.632   2.6232   33.921   3.6768 7.710800 4.516667 
1 1 1   25    4   23 o   10.799   3.4789  -1.0225   1.1027  -1.4316   1.8524  -0.4209   2.7249   9.1113   4.2306   12.487   5.5237 -3.375660 6.957726 
1 1 1   25    4   24 o   10.843   3.2191   0.0245   0.8895  -1.2595   1.8862   1.1704   1.6835   9.3580   4.3159   12.328   4.7774 -2.969678 6.438235 
1 1 1   25    4   25 o   32.551   2.2237   10.889   1.0137   8.7828   1.8647   13.397   2.2211   29.107   3.2032   35.995   3.0853 -6.887737 4.447400 
1 1 1   25    4   26 o   26.691   3.2416   8.0628   1.1422   9.6737   2.1135   6.1686   2.4852   30.343   3.4827   23.039   5.4684 7.304424 6.483233 
1 1 1   25    4   27 o   73.531   1.8849   56.038   1.9498   63.004   3.9291   49.177   3.8707   78.214   2.5118   68.848   2.8110 9.365486 3.769734 
1 1 1   25    4   28 o   17.126   4.4440   3.0031   1.5246   4.7309   2.7556   0.8632   3.4130   19.672   6.2453   14.580   6.3239 5.091492 8.887945 
1 1 1   25    4   29 o   35.324   2.2864   13.219   1.1350   12.755   2.1135   13.756   2.4515   34.776   3.0388   35.871   3.4171 -1.094475 4.572777 
1 1 1   25    4   30 o   13.492   3.7759   1.7282   1.0298   1.4469   1.7418   2.1350   2.5190   12.453   4.8527   14.531   5.7863 -2.078030 7.551786 
1 1 1   25    4   31 o   10.924   3.5513  -0.3355   1.0476  -0.3287   1.5329  -0.3502   3.3085   9.0791   4.0706   12.768   5.8203 -3.688982 7.102513 
1 1 1   25    4   32 o   21.979   3.4577   5.9142   1.0498   6.4512   1.8647   5.2224   2.4023   23.999   3.8849   19.959   5.7211 4.039892 6.915464 
1 1 1   25    5    0 o  110.333   1.8898  122.223   2.9249  125.322   5.4989  118.702   6.2484  111.848   2.4582  108.818   2.8711 3.029594 3.779646 
1 1 1   25    5    1 o   16.989   3.7115   2.8825   0.9936   3.3884   1.8186   2.2733   2.1903   18.047   4.9091   15.930   5.5679 2.117716 7.422988 
1 1 1   25    5    2 o  189.979   2.1075  361.904   5.6567  337.969   11.108  386.740   11.526  183.571   3.0256  196.387   2.9345 -12.81601 4.214967 
1 1 1   25    5    3 o   61.244   3.4911   0.0000   0.0000  ?   ?    37.666   4.2762  ?   ?    61.244   3.4911      ?      ? 
1 1 1   25    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    5    5 o   93.959   1.8772   86.934   2.3433   96.577   6.0733   80.876   3.8154   98.074   3.0963   89.845   2.1233 8.228615 3.754425 
1 1 1   25    5    6 o   95.651   1.4484   91.554   1.9545   94.495   4.1103   88.888   3.7263   97.107   2.1164   94.194   1.9780 2.912262 2.896834 
1 1 1   25    5    7 f   44.626   1.4790   19.918   0.9290   20.671   1.9907   19.258   1.7418   45.411   2.1918   43.841   1.9865 1.570236 2.958092 
1 1 1   25    5    8 o  150.868   1.7928  228.061   3.8158  220.216   7.2683  236.731   8.0333  148.157   2.4529  153.579   2.6154 -5.421234 3.585652 
1 1 1   25    5    9 o   48.490   1.5351   23.525   1.0396   22.994   1.8924   24.174   2.3071   47.895   1.9755   49.084   2.3501 -1.189129 3.070120 
1 1 1   25    5   10 o   14.223   3.3796   1.9231   0.8064   1.6558   1.6128   2.1903   1.6128   13.584   4.7749   14.863   4.7839 -1.278903 6.759115 
1 1 1   25    5   11 o   48.947   1.5198   24.045   1.0513   22.816   2.0859   25.295   2.1197   47.683   2.1873   50.212   2.1107 -2.529758 3.039609 
1 1 1   25    5   12 o   40.854   1.6725   16.537   0.9475   18.834   2.2149   14.819   1.6558   43.284   2.5586   38.424   2.1547 4.860245 3.345002 
1 1 1   25    5   13 o   29.581   2.3963   8.8261   0.9989   9.1330   2.1197   8.5524   1.8893   30.054   3.5265   29.108   3.2453 0.9464226 4.792507 
1 1 1   25    5   14 o  116.629   1.6879  136.839   2.7818  134.292   5.6525  139.306   5.4774  115.544   2.4460  117.714   2.3266 -2.169937 3.375781 
1 1 1   25    5   15 o   57.074   1.3864   32.112   1.1001   39.567   2.5651   26.514   1.9261   62.757   2.0437   51.392   1.8740 11.36510 2.772806 
1 1 1   25    5   16 o   71.079   1.4347   50.850   1.4319   52.129   2.7034   49.410   3.0443   72.055   1.8759   70.103   2.1713 1.952026 2.869451 
1 1 1   25    5   17 o   57.972   1.5392   33.708   1.2583   30.975   2.3777   36.781   2.6726   55.489   2.1425   60.455   2.2104 -4.965729 3.078381 
1 1 1   25    5   18 o  112.472   1.6411  127.678   2.6048  119.974   5.2623  135.229   5.1579  109.072   2.4123  115.872   2.2257 -6.799530 3.282222 
1 1 1   25    5   19 o   70.969   1.6332   50.480   1.6281   45.656   2.9891   56.251   3.5758   67.294   2.2209   74.645   2.3952 -7.351761 3.266406 
1 1 1   25    5   20 o   42.659   1.5886   18.786   0.9194   12.331   1.7910   25.596   1.8893   34.895   2.5662   50.423   1.8734 -15.52721 3.177294 
1 1 1   25    5   21 o   45.576   1.9186   21.112   1.2311   21.006   2.3316   21.231   2.6081   45.495   2.5625   45.656   2.8563 -0.1610794 3.837284 
1 1 1   25    5   22 o   34.794   2.2747   12.242   1.1023   9.5969   1.9599   15.643   2.5190   30.568   3.2059   39.019   3.2280 -8.451057 4.549415 
1 1 1   25    5   23 o   17.361   3.6348   3.1123   0.9614   5.0657   2.3286   1.7388   1.6374   21.227   5.4558   13.495   4.8043 7.732423 7.269609 
1 1 1   25    5   24 o   35.018   2.0609   12.599   1.0185   12.620   2.1166   12.580   1.9630   35.010   3.0228   35.026   2.8022 -0.1538086E-01 4.121897 
1 1 1   25    5   25 o   21.198   3.3248   5.0284   0.9714   5.4589   1.8862   4.5711   2.0029   22.280   4.3892   20.115   4.9951 2.164888 6.649565 
1 1 1   25    5   26 o   13.926   3.6971   0.8909   1.1781   3.6618   2.2979  -2.0244   2.4177   17.839   5.7071   10.013   4.7015 7.825979 7.394273 
1 1 1   25    5   27 o   15.808   3.9704   2.6772   1.1281   3.5482   2.3654   1.8831   2.1565   17.459   5.7983   14.157   5.4254 3.302077 7.940717 
1 1 1   25    5   28 o   22.177   3.5194   5.7589   1.1065   7.1854   2.0767   4.1318   2.3685   25.776   4.0283   18.577   5.7721 7.198854 7.038745 
1 1 1   25    5   29 o   11.724   3.5782   0.4627   1.0361   0.1905   1.7510   0.8571   2.5375   10.482   4.5378   12.966   5.5339 -2.484428 7.156468 
1 1 1   25    5   30 o   31.046   2.7731   10.882   1.0909   5.8276   2.0091   16.887   2.3869   22.219   4.6691   39.872   2.9933 -17.65254 5.546159 
1 1 1   25    5   31 o   17.331   3.9261   3.7345   1.0752   3.7294   1.8309   3.7417   2.6051   17.501   4.9876   17.161   6.0648 0.3399258 7.852251 
1 1 1   25    5   32 o   10.954   3.4945   0.0407   0.9906   0.4024   1.4254  -0.7834   3.2471   9.8087   4.1657   12.100   5.6118 -2.291429 6.988967 
1 1 1   25    6    0 o   80.400   1.4675   64.715   1.6666   64.346   3.2348   65.108   3.4376   80.166   2.0176   80.634   2.1316 -0.4673767 2.935006 
1 1 1   25    6    1 o  159.461   1.8679  255.185   4.2037  242.657   8.5463  267.313   8.2729  155.590   2.7464  163.332   2.5325 -7.742386 3.735852 
1 1 1   25    6    2 o   43.333   2.4322   18.641   1.4753   22.548   3.3024   15.486   2.6665   47.389   3.4843   39.277   3.3945 8.112606 4.864465 
1 1 1   25    6    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    6    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    6    5 o  175.551   2.0624  309.657   5.1017  302.595   10.638  316.164   9.8027  173.591   3.0642  177.510   2.7612 -3.918671 4.124727 
1 1 1   25    6    6 o   59.670   1.5208   35.855   1.2719   33.150   2.6726   38.311   2.4269   57.501   2.3240   61.839   1.9623 -4.337196 3.041606 
1 1 1   25    6    7 o   77.350   1.3000   60.048   1.4149   62.085   2.7095   57.821   2.9614   78.734   1.7207   75.966   1.9492 2.768059 2.599976 
1 1 1   25    6    8 o   78.173   1.3701   61.314   1.5116   58.718   3.0843   63.808   2.9645   76.542   2.0148   79.804   1.8573 -3.262192 2.740258 
1 1 1   25    6    9 o   48.666   1.4866   23.945   1.0016   21.996   2.2026   25.571   1.8371   46.818   2.3523   50.515   1.8183 -3.697777 2.973182 
1 1 1   25    6   10 o   24.649   2.4663   6.1445   0.8563   5.5665   1.7234   6.7154   1.7019   23.482   3.6696   25.815   3.2963 -2.333227 4.932657 
1 1 1   25    6   11 o   31.837   1.9810   10.220   0.8794   7.8520   1.6742   12.841   1.8524   27.928   2.9974   35.745   2.5911 -7.816818 3.962096 
1 1 1   25    6   12 o   22.826   3.1385   5.3999   0.9926   4.6479   1.9446   6.1839   2.0275   20.958   4.7484   24.695   4.1052 -3.737034 6.276925 
1 1 1   25    6   13 o   70.492   1.4037   49.871   1.3993   50.645   2.8017   49.100   2.7955   71.040   1.9719   69.944   1.9984 1.095467 2.807484 
1 1 1   25    6   14 o   50.265   1.7638   25.675   1.2358   21.916   2.5590   29.187   2.3900   46.638   2.7435   53.892   2.2174 -7.254112 3.527552 
1 1 1   25    6   15 o   34.216   2.2104   11.823   1.0678   12.909   2.2118   10.810   2.0644   35.736   3.0947   32.696   3.1569 3.040100 4.420798 
1 1 1   25    6   16 o   43.660   1.8159   19.201   1.1209   18.540   2.1995   19.888   2.2856   42.895   2.5639   44.426   2.5723 -1.531643 3.631858 
1 1 1   25    6   17 o   27.558   2.3527   8.1149   0.8310   4.8722   1.6558   11.382   1.6681   21.517   3.9973   33.599   2.4824 -12.08186 4.705357 
1 1 1   25    6   18 o   47.127   1.6653   22.391   1.1065   25.089   2.2794   19.845   2.1504   49.897   2.2841   44.356   2.4240 5.541264 3.330616 
1 1 1   25    6   19 o   62.718   1.5964   39.184   1.3970   30.797   2.5129   49.683   3.1457   55.251   2.2741   70.186   2.2410 -14.93462 3.192729 
1 1 1   25    6   20 o   61.735   1.5277   38.446   1.3312   38.059   2.5620   38.864   2.7709   61.431   2.0853   62.039   2.2332 -0.6077347 3.055451 
1 1 1   25    6   21 o   19.127   3.7100   3.8583   1.0852   6.1655   2.4084   1.9661   1.9753   23.681   5.2254   14.573   5.2679 9.107356 7.419950 
1 1 1   25    6   22 o   40.619   1.8001   16.302   0.9972   24.155   2.4084   10.752   1.7019   48.748   2.4703   32.491   2.6190 16.25718 3.600237 
1 1 1   25    6   23 o   24.200   3.2937   6.3955   1.0818   6.4328   2.2917   6.3621   2.0490   24.165   4.9126   24.236   4.3886 -0.7062721E-01 6.587346 
1 1 1   25    6   24 o   11.693   3.6166  -0.1645   1.0826   0.6543   1.6558  -1.7111   3.1273   11.299   4.6168   12.087   5.5681 -0.7884159 7.233116 
1 1 1   25    6   25 o   27.148   3.1130   8.0150   1.1596   7.0625   2.3347   8.9549   2.3040   25.198   4.8052   29.098   3.9590 -3.899794 6.226037 
1 1 1   25    6   26 o   24.706   3.4160   6.8709   1.1492   6.5649   2.2057   7.2038   2.3992   24.174   4.7309   25.239   4.9289 -1.065062 6.831904 
1 1 1   25    6   27 o   29.685   2.3004   9.2746   0.9622   10.297   1.9476   8.2760   1.9016   31.369   3.1044   28.000   3.3956 3.368744 4.600840 
1 1 1   25    6   28 o   63.222   1.5871   41.006   1.4176   41.017   2.9092   40.996   2.7648   63.189   2.3020   63.255   2.1854 -0.6637955E-01 3.174153 
1 1 1   25    6   29 o   17.511   3.8757   3.6830   1.0499   3.7171   2.5252   3.6587   1.7971   17.448   5.9898   17.574   4.9200 -0.1254559 7.751380 
1 1 1   25    6   30 o   14.338   3.9356   1.9938   1.1800   0.6881   2.2272   3.4652   2.5098   12.011   5.1571   16.666   5.9465 -4.655069 7.871294 
1 1 1   25    6   31 f   12.401   3.7491   0.8452   1.1657   1.2964   2.4422   0.4332   2.2303   13.135   5.5092   11.666   5.0865 1.468819 7.498259 
1 1 1   25    6   32 o   13.690   3.9128   1.7916   1.1958   0.9677   2.4023   2.6081   2.3808   12.495   5.3601   14.886   5.7018 -2.391632 7.825653 
1 1 1   25    7    0 o   69.584   1.8513   47.954   1.8026   57.680   4.0520   40.160   3.2471   75.861   2.6706   63.306   2.5646 12.55536 3.702636 
1 1 1   25    7    1 o  186.591   3.2014   0.0000   0.0000  ?   ?   349.345   11.947  ?   ?   186.591   3.2014      ?      ? 
1 1 1   25    7    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    7    4 o   87.184   2.6145   76.232   4.5588   76.232   4.5588  ?   ?    87.184   2.6145  ?   ?       ?      ? 
1 1 1   25    7    5 o   64.236   1.3680   41.327   1.2423   39.647   2.4484   43.057   2.5221   62.911   1.9459   65.562   1.9235 -2.650894 2.736100 
1 1 1   25    7    6 o  113.242   1.5468  128.584   2.4760  133.002   4.9459  124.155   4.9582  115.196   2.1467  111.288   2.2276 3.907051 3.093686 
1 1 1   25    7    7 o   72.057   1.4326   51.967   1.4572   47.370   2.8109   56.915   3.0259   68.751   2.0443   75.362   2.0076 -6.611641 2.865196 
1 1 1   25    7    8 o   85.006   1.4329   72.378   1.7204   74.173   3.5697   70.708   3.3208   86.018   2.0750   83.994   1.9768 2.023727 2.865887 
1 1 1   25    7    9 o   81.899   1.3985   66.845   1.6111   76.004   3.4990   59.028   2.9860   87.064   2.0094   76.734   1.9457 10.33030 2.797048 
1 1 1   25    7   10 o   38.143   1.7529   14.511   0.9259   15.477   2.1412   13.775   1.6312   39.236   2.7286   37.050   2.2014 2.185879 3.505872 
1 1 1   25    7   11 o   98.145   1.4954   96.603   2.0677   97.637   4.3684   95.674   3.9260   98.627   2.2146   97.663   2.0100 0.9644165 2.990724 
1 1 1   25    7   12 o   16.693   3.2478   2.8790   0.7827   2.3531   1.3978   3.5482   1.7787   15.064   4.3790   18.321   4.7976 -3.257217 6.495603 
1 1 1   25    7   13 o   65.870   2.3948   43.619   3.1549   43.619   3.1549  ?   ?    65.870   2.3948  ?   ?       ?      ? 
1 1 1   25    7   14 o   65.471   1.3974   43.049   1.2933   41.576   2.5835   44.526   2.5897   64.346   2.0076   66.597   1.9443 -2.251587 2.794743 
1 1 1   25    7   15 o   50.875   1.4451   25.833   1.0306   28.321   2.2856   23.790   1.8770   53.077   2.1531   48.672   1.9282 4.405735 2.890269 
1 1 1   25    7   16 o   78.707   1.5195   62.324   1.6876   56.497   3.3178   68.355   3.4345   74.948   2.2134   82.466   2.0824 -7.518150 3.038952 
1 1 1   25    7   17 o   52.950   1.5940   28.164   1.1906   25.390   2.2702   31.224   2.5037   50.213   2.2606   55.686   2.2480 -5.472759 3.188059 
1 1 1   25    7   18 o   82.254   1.4743   68.113   1.7132   67.532   3.5082   68.668   3.3485   81.896   2.1419   82.612   2.0266 -0.7159119 2.948699 
1 1 1   25    7   19 o   42.603   1.7612   18.278   1.0573   20.558   2.2548   16.266   1.9907   45.093   2.5002   40.114   2.4812 4.978603 3.522454 
1 1 1   25    7   20 o   68.694   1.7220   47.789   1.6515   37.094   3.1304   59.732   3.4959   60.500   2.5871   76.888   2.2734 -16.38853 3.444020 
1 1 1   25    7   21 o   67.427   1.5988   45.516   1.5094   53.127   3.3884   39.401   2.7218   72.428   2.3392   62.426   2.1800 10.00216 3.197532 
1 1 1   25    7   22 o   34.227   2.4837   12.400   1.1551   9.7812   2.4914   14.663   2.1535   30.583   4.0732   37.872   2.8431 -7.289045 4.967309 
1 1 1   25    7   23 o   14.483   3.2321   1.4514   0.7833  -0.3871   1.2073   4.8476   2.2303   8.1903   3.6438   20.776   5.3393 -12.58546 6.464118 
1 1 1   25    7   24 o   40.440   2.0683   16.570   1.1575   22.515   2.6450   11.944   2.0582   46.833   2.8239   34.047   3.0227 12.78610 4.136524 
1 1 1   25    7   25 o   33.592   2.2217   11.576   1.0415   14.721   2.3255   9.0255   1.8862   37.701   3.0841   29.482   3.1989 8.219301 4.443490 
1 1 1   25    7   26 o   17.167   3.6345   3.3639   0.9542   3.0505   1.9476   3.6649   1.8708   16.445   5.2535   17.888   5.0237 -1.443075 7.268953 
1 1 1   25    7   27 o   9.9827   3.3967  -1.5424   0.9996  -1.6005   1.4100  -1.4008   3.4345   7.3441   3.5007   12.621   5.8220 -5.277113 6.793456 
1 1 1   25    7   28 o   21.315   3.7041   5.0851   1.0574   7.5817   2.7924   3.5635   1.7019   25.089   5.6942   17.540   4.7391 7.548763 7.408280 
1 1 1   25    7   29 o   41.272   1.9901   17.706   1.1291   18.960   2.6634   16.782   1.9599   42.294   3.1487   40.251   2.4346 2.042660 3.980207 
1 1 1   25    7   30 o   16.893   3.9075   3.5360   1.0656   3.3853   2.6051   3.6403   1.8033   16.503   6.0413   17.283   4.9576 -0.7802525 7.815066 
1 1 1   25    7   31 o   16.693   4.0194   3.4200   1.2119   4.8200   2.3224   1.8924   2.5344   19.358   5.6501   14.027   5.7183 5.331591 8.038847 
1 1 1   25    7   32 o   23.520   3.4811   7.1354   1.2717   11.947   2.5160   2.2180   2.5713   32.657   3.8521   14.384   5.7994 18.27307 6.962194 
1 1 1   25    8    0 o  233.639   3.5074   0.0000   0.0000  ?   ?   548.133   16.389  ?   ?   233.639   3.5074      ?      ? 
1 1 1   25    8    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    8    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    8    4 o  111.734   1.6079  125.033   2.5362  128.007   5.2900  122.293   4.8722  113.002   2.3407  110.466   2.2053 2.535660 3.215900 
1 1 1   25    8    5 o  136.556   2.5083   0.0000   0.0000  ?   ?   187.039   6.8506  ?   ?   136.556   2.5083      ?      ? 
1 1 1   25    8    6 o  131.202   1.6925  172.638   3.1403  171.605   6.2484  173.682   6.3130  130.809   2.3884  131.596   2.3986 -0.7874756 3.384928 
1 1 1   25    8    7 o   72.339   1.3873   52.310   1.4081   54.184   3.0689   50.722   2.6020   73.523   2.0870   71.155   1.8284 2.368217 2.774672 
1 1 1   25    8    8 o   74.922   1.3785   56.349   1.4544   54.513   3.0351   58.039   2.7924   73.738   2.0581   76.106   1.8346 -2.367859 2.757038 
1 1 1   25    8    9 o  109.816   1.5779  120.972   2.4406  121.694   5.1579  120.324   4.6326  110.107   2.3422  109.524   2.1149 0.5835342 3.155724 
1 1 1   25    8   10 o   43.036   1.5955   18.612   0.9556   13.971   1.8002   23.863   2.0367   37.300   2.4131   48.773   2.0880 -11.47329 3.191054 
1 1 1   25    8   11 o   72.540   1.4585   52.754   1.4918   46.722   2.8785   59.243   3.0966   68.234   2.1093   76.847   2.0148 -8.612968 2.916905 
1 1 1   25    8   12 o   30.349   1.9302   9.4717   0.8024   6.9151   1.6251   11.965   1.5852   26.186   3.1029   34.511   2.2966 -8.325167 3.860370 
1 1 1   25    8   13 o   89.671   1.4058   80.127   1.7670   88.633   3.9260   73.166   3.2133   93.950   2.0894   85.393   1.8815 8.556923 2.811697 
1 1 1   25    8   14 o   63.147   1.4964   40.078   1.3302   39.847   2.8109   40.286   2.5252   62.957   2.2324   63.337   1.9935 -0.3801117 2.992889 
1 1 1   25    8   15 o   72.229   1.5454   52.568   1.5690   50.537   3.3024   54.405   2.9891   70.870   2.3299   73.587   2.0310 -2.716339 3.090831 
1 1 1   25    8   16 o   22.349   3.2673   5.4294   0.9988   3.6342   2.1934   6.9304   1.8340   18.568   5.5123   26.130   3.5093 -7.562637 6.534590 
1 1 1   25    8   17 o   53.616   1.5724   28.449   1.1656   33.202   2.7648   24.985   2.0152   57.389   2.4088   49.842   2.0216 7.546677 3.144723 
1 1 1   25    8   18 o   98.046   1.7873   96.969   2.4756  103.302   5.1210   91.042   4.7923  101.140   2.5316   94.952   2.5235 6.188431 3.574562 
1 1 1   25    8   19 o   50.952   1.5334   26.315   1.0963   23.842   2.2671   28.631   2.1228   48.588   2.3330   53.316   1.9907 -4.727974 3.066890 
1 1 1   25    8   20 o   34.353   2.3462   12.068   1.1321   10.064   2.1688   14.257   2.3685   31.336   3.4606   37.370   3.1690 -6.034641 4.692359 
1 1 1   25    8   21 o   17.583   3.4300   3.3449   0.9327   4.6817   1.8002   1.9077   1.9354   20.783   4.4595   14.382   5.2128 6.401034 6.860093 
1 1 1   25    8   22 o   91.293   1.5369   84.400   1.9832   81.952   3.8676   86.977   4.0704   89.948   2.1499   92.639   2.1969 -2.690933 3.073872 
1 1 1   25    8   23 o   17.819   3.2760   3.3663   0.9015   5.7016   1.9661   1.3885   1.6650   22.871   4.4571   12.766   4.8024 10.10538 6.552007 
1 1 1   25    8   24 o   13.756   3.8170   1.0383   1.1816   2.6296   2.1688  -0.8663   2.5958   15.887   5.5416   11.625   5.2504 4.262183 7.633917 
1 1 1   25    8   25 o   12.822   3.8663   0.5035   1.1808   1.0015   1.8647  -0.3564   3.2195   12.302   4.9476   13.342   5.9426 -1.040126 7.732621 
1 1 1   25    8   26 o   12.857   3.6659   1.0610   1.0085   0.3072   1.7480   2.0890   2.3839   10.827   4.6060   14.887   5.7045 -4.060139 7.331867 
1 1 1   25    8   27 o   24.131   3.5116   6.6792   1.1573   6.5925   2.2917   6.7676   2.3378   23.980   4.9472   24.282   4.9851 -0.3020382 7.023282 
1 1 1   25    8   28 o   74.702   1.8447   58.003   1.9290   59.566   3.6065   56.205   4.1472   76.019   2.3721   73.386   2.8256 2.632874 3.689314 
1 1 1   25    8   29 o   13.113   3.5515   1.6483   0.9013   1.6159   2.1750   1.6712   1.5391   13.471   5.3727   12.754   4.6461 0.7166224 7.102918 
1 1 1   25    8   30 o   30.039   2.4093   9.7911   1.0206   10.494   2.0306   9.0808   2.0521   31.228   3.2512   28.850   3.5565 2.378426 4.818610 
1 1 1   25    8   31 f   11.316   3.6774   0.0220   1.0210  -0.0860   1.4162   0.3011   3.6587   9.0337   3.9910   13.599   6.1779 -4.565047 7.354888 
1 1 1   25    8   32 o   19.281   3.8126   4.6693   1.4347  -0.7158   3.9076   7.7937   2.2671   13.004   6.0791   25.558   4.6031 -12.55405 7.625278 
1 1 1   25    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    9    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    9    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25    9    3 o   66.209   1.4838   43.636   1.3631   46.446   3.1304   41.469   2.4146   68.072   2.2993   64.346   1.8762 3.725235 2.967683 
1 1 1   25    9    4 o   54.248   1.5556   29.493   1.1888   29.550   2.5068   29.442   2.2610   54.291   2.3086   54.205   2.0856 0.8639908E-01 3.111163 
1 1 1   25    9    5 o   96.697   1.4571   93.731   1.9904  100.196   4.0305   87.423   3.9322   99.997   2.0153   93.397   2.1051 6.599792 2.914222 
1 1 1   25    9    6 o   68.047   1.3629   46.069   1.3029   52.058   2.8600   41.057   2.3931   72.077   1.9840   64.017   1.8691 8.059616 2.725767 
1 1 1   25    9    7 o   92.941   1.4438   86.584   1.8977   86.209   3.7878   86.959   3.8031   92.739   2.0422   93.142   2.0416 -0.4023666 2.887644 
1 1 1   25    9    8 o   27.579   2.4823   8.3400   0.8383   5.2378   1.9016   10.786   1.4991   22.372   4.4068   32.786   2.2862 -10.41445 4.964565 
1 1 1   25    9    9 o   48.890   1.4170   23.155   0.9496   32.173   2.3347   16.973   1.6005   56.636   2.0611   41.143   1.9451 15.49325 2.834003 
1 1 1   25    9   10 o   42.127   1.7801   17.899   1.0545   15.750   2.1135   20.039   2.1043   39.582   2.6698   44.673   2.3553 -5.090778 3.560215 
1 1 1   25    9   11 o  104.652   1.5726  110.008   2.3263  106.239   4.6633  113.759   4.6418  102.855   2.2669  106.450   2.1803 -3.594940 3.145245 
1 1 1   25    9   12 o   97.001   1.5203   94.497   2.0712   94.270   4.4390   94.694   3.8830   96.865   2.2914   97.137   1.9987 -0.2721405 3.040605 
1 1 1   25    9   13 o   27.791   2.3178   7.8578   0.9016   6.6109   1.8094   9.0962   1.7971   25.555   3.5403   30.028   2.9924 -4.473242 4.635530 
1 1 1   25    9   14 o   35.974   1.9777   13.091   0.9788   8.9518   1.8186   17.916   2.1197   29.767   3.0548   42.180   2.5126 -12.41381 3.955394 
1 1 1   25    9   15 o   89.234   1.4900   80.204   1.8559   81.955   3.4222   78.130   4.0550   90.344   1.8940   88.125   2.3007 2.218872 2.980034 
1 1 1   25    9   16 o   45.224   1.6656   20.593   1.0651   21.123   2.1565   20.076   2.1043   45.799   2.3544   44.649   2.3565 1.150375 3.331108 
1 1 1   25    9   17 o   54.369   1.5803   29.802   1.2133   28.431   2.4545   31.141   2.3992   53.119   2.3104   55.620   2.1568 -2.500568 3.160671 
1 1 1   25    9   18 o   35.486   2.0505   12.588   1.0131   14.595   2.3378   11.053   1.7879   37.918   3.0827   33.054   2.7045 4.863510 4.100903 
1 1 1   25    9   19 o   16.556   3.4363   2.8893   0.8530   2.3839   1.5636   3.4959   1.8770   15.112   4.6888   17.999   5.0246 -2.886755 6.872503 
1 1 1   25    9   20 o   61.834   1.7068   38.671   1.4883   37.687   2.8324   39.761   3.1365   61.035   2.3203   62.633   2.5039 -1.597328 3.413671 
1 1 1   25    9   21 o   77.234   1.5831   60.292   1.7260   63.102   3.6157   57.726   3.3024   78.931   2.2904   75.536   2.1860 3.394348 3.166162 
1 1 1   25    9   22 o   72.713   1.6400   53.670   1.6823   53.686   3.5051   53.656   3.2348   72.679   2.4114   72.746   2.2234 -0.6693268E-01 3.279951 
1 1 1   25    9   23 o   22.663   3.7009   5.7745   1.1750   7.2806   2.4146   4.3469   2.2886   25.712   4.8723   19.613   5.5720 6.098312 7.401840 
1 1 1   25    9   24 o   59.913   1.7248   36.685   1.4576   39.822   2.9245   33.568   2.9061   62.519   2.3389   57.307   2.5356 5.212029 3.449599 
1 1 1   25    9   25 o   57.493   1.7298   33.833   1.4060   32.496   2.7771   35.205   2.8477   56.332   2.4649   58.654   2.4276 -2.322182 3.459639 
1 1 1   25    9   26 o   21.602   3.9118   5.4919   1.2035   5.0473   2.4023   5.9382   2.4115   20.659   5.6523   22.545   5.4093 -1.886326 7.823637 
1 1 1   25    9   27 o   27.735   3.3899   8.6284   1.2812   11.059   2.7218   6.4666   2.4207   31.911   4.2647   23.559   5.2705 8.351759 6.779778 
1 1 1   25    9   28 o   37.436   2.4360   15.012   1.2688   15.679   2.3470   14.226   2.7617   38.606   3.0397   36.267   3.8075 2.338963 4.872036 
1 1 1   25    9   29 o   49.782   1.9322   25.344   1.3287   20.948   2.2794   31.488   3.1857   44.876   2.5397   54.688   2.9126 -9.811512 3.864339 
1 1 1   25    9   30 o   24.878   3.0289   7.0493   1.0446   7.3482   2.1412   6.7645   2.0398   25.575   4.1862   24.181   4.3787 1.393700 6.057810 
1 1 1   25    9   31 o   38.505   2.2915   16.012   1.2364   19.397   2.6204   12.988   2.3409   42.490   3.0836   34.521   3.3905 7.969002 4.583000 
1 1 1   25    9   32 o   30.672   4.8328   12.071   1.6077   17.142   5.8644   10.156   2.2149   31.137   8.9433   30.207   3.6662 0.9303017 9.665564 
1 1 1   25   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25   10    2 o   37.303   1.7072   13.719   0.8865   10.810   1.5698   17.492   2.0367   32.838   2.3902   41.769   2.4381 -8.930866 3.414328 
1 1 1   25   10    3 o   49.781   1.5585   24.774   1.0946   27.089   2.3071   22.684   2.0828   51.987   2.2189   47.574   2.1890 4.413105 3.116930 
1 1 1   25   10    4 o   98.380   1.5019   96.966   2.0885   98.814   4.2793   95.204   4.0796   99.292   2.1549   97.468   2.0928 1.824112 3.003899 
1 1 1   25   10    5 o   65.541   1.4587   43.092   1.3418   35.586   2.5805   51.222   2.7955   59.582   2.1655   71.500   1.9549 -11.91744 2.917362 
1 1 1   25   10    6 o  155.854   1.8748  244.057   4.1255  226.277   8.2022  262.051   8.3005  150.119   2.7319  161.589   2.5684 -11.46948 3.749675 
1 1 1   25   10    7 o   58.684   1.4044   34.470   1.1640   36.597   2.4238   32.505   2.2395   60.422   2.0057   56.946   1.9663 3.475281 2.808812 
1 1 1   25   10    8 o   69.255   1.4717   47.649   1.4291   40.384   2.6020   56.500   3.1703   63.458   2.0502   75.052   2.1121 -11.59459 2.943466 
1 1 1   25   10    9 o   41.260   1.5395   17.120   0.8826   16.724   1.9630   17.443   1.6036   40.810   2.4050   41.709   1.9223 -0.8990669 3.078903 
1 1 1   25   10   10 o   42.990   1.6562   18.116   0.9845   14.663   1.6927   22.917   2.3531   38.220   2.2144   47.760   2.4635 -9.540569 3.312461 
1 1 1   25   10   11 f   49.546   1.6678   25.221   1.1298   19.959   2.4115   29.860   2.1258   44.536   2.7074   54.556   1.9483 -10.01987 3.335558 
1 1 1   25   10   12 o   13.089   3.5266   1.2329   0.9078   1.5299   1.8186   0.9370   1.8125   13.671   5.0434   12.507   4.9308 1.164282 7.053264 
1 1 1   25   10   13 o  129.878   1.6586  169.220   3.0370  178.941   6.4512  160.573   5.7385  133.370   2.4185  126.385   2.2702 6.985535 3.317122 
1 1 1   25   10   14 o   44.408   1.5917   19.292   0.9751   25.507   2.3470   14.875   1.6681   50.350   2.3307   38.465   2.1683 11.88431 3.183351 
1 1 1   25   10   15 o   53.815   1.6757   29.719   1.2292   25.028   2.7249   33.574   2.2395   49.812   2.7351   57.818   1.9367 -8.005245 3.351368 
1 1 1   25   10   16 o   32.287   2.0380   10.591   0.9039   7.1854   1.6865   14.524   1.9476   26.629   3.1667   37.945   2.5664 -11.31643 4.076063 
1 1 1   25   10   17 o   54.535   1.6099   29.969   1.2381   29.891   2.5866   30.041   2.3747   54.448   2.3753   54.622   2.1737 -0.1732254 3.219811 
1 1 1   25   10   18 o   23.879   3.1824   6.0635   1.0411   4.2609   2.0183   7.9841   2.1504   19.846   5.0668   27.913   3.8519 -8.067596 6.364736 
1 1 1   25   10   19 o   75.866   1.6963   58.201   1.8190   57.566   3.6925   58.816   3.5850   75.441   2.4473   76.290   2.3496 -0.8486862 3.392614 
1 1 1   25   10   20 o   14.570   3.4975   1.8824   0.9124   3.4345   1.9753   0.5499   1.6957   17.792   5.2166   11.347   4.6602 6.444337 6.995019 
1 1 1   25   10   21 o   15.913   4.0069   2.1912   1.1796   4.1226   2.6358   0.6267   2.1350   19.327   6.1052   12.500   5.1910 6.827540 8.013752 
1 1 1   25   10   22 o   75.264   1.5931   57.621   1.6746   59.373   3.1058   55.572   3.6342   76.610   2.0270   73.918   2.4582 2.691612 3.186170 
1 1 1   25   10   23 o   28.812   2.4144   8.1804   0.9111   10.721   2.5252   6.7461   1.4254   31.963   3.9502   25.662   2.7773 6.301155 4.828827 
1 1 1   25   10   24 o   58.865   1.5319   35.266   1.2685   34.440   2.6726   36.013   2.4146   58.148   2.2982   59.582   2.0263 -1.434151 3.063875 
1 1 1   25   10   25 o   21.434   3.4290   5.1628   0.9919   4.8230   2.4668   5.3914   1.6589   20.262   5.7940   22.606   3.6691 -2.344120 6.858078 
1 1 1   25   10   26 o   15.119   3.7188   2.4428   0.9718   2.1135   2.2764   2.6880   1.6957   14.755   5.5975   15.482   4.8976 -0.7268085 7.437613 
1 1 1   25   10   27 f   45.684   1.7840   21.508   1.1520   20.610   2.2948   22.413   2.3132   44.703   2.5667   46.666   2.4785 -1.962551 3.568042 
1 1 1   25   10   28 o   52.905   1.8869   29.197   1.3923   36.400   2.9245   22.653   2.6573   59.300   2.4659   46.511   2.8566 12.78856 3.773703 
1 1 1   25   10   29 o   10.808   3.5882  -1.6731   1.3645  -0.9800   2.3409  -2.6419   3.2717   10.481   4.8237   11.135   5.3136 -0.6539288 7.176473 
1 1 1   25   10   30 f   68.522   1.9870   49.572   1.9153   51.050   3.6649   47.954   4.0120   69.818   2.6246   67.225   2.9840 2.593239 3.974039 
1 1 1   25   10   31 o   21.923   3.9562   6.0632   1.2086   7.7107   2.8508   4.8507   2.0982   24.229   5.9244   19.618   5.2448 4.611341 7.912357 
1 1 1   25   10   32 o   18.384   4.3715   4.6065   1.4402   2.8047   4.3991   5.4835   2.1412   15.989   7.0526   20.780   5.1673 -4.791746 8.742978 
1 1 1   25   11    0 o   43.820   1.6249   19.197   1.0024   16.515   1.9016   22.186   2.1197   40.590   2.3424   47.050   2.2526 -6.459774 3.249753 
1 1 1   25   11    1 o   58.173   1.4253   33.951   1.1702   32.185   2.3747   35.666   2.3071   56.676   2.0949   59.671   1.9332 -2.994629 2.850601 
1 1 1   25   11    2 o   31.784   1.9691   10.179   0.8729   9.7106   1.8985   10.577   1.6159   31.094   3.0529   32.475   2.4879 -1.381172 3.938213 
1 1 1   25   11    3 o  105.768   2.0172   0.0000   0.0000  ?   ?   112.091   4.2670  ?   ?   105.768   2.0172      ?      ? 
1 1 1   25   11    4 o   74.844   1.3674   55.837   1.4383   60.706   3.1396   51.720   2.6542   77.833   2.0169   71.854   1.8469 5.978928 2.734766 
1 1 1   25   11    5 o   27.391   2.0535   7.5390   0.7948   7.1393   1.5790   7.9442   1.6005   26.657   2.9617   28.124   2.8454 -1.467558 4.107092 
1 1 1   25   11    6 o  109.180   1.5049  119.314   2.3035  122.161   5.0227  116.902   4.2547  110.360   2.2756  107.999   1.9698 2.361015 3.009726 
1 1 1   25   11    7 o  110.091   1.4790  121.481   2.3002  130.542   4.7217  112.874   4.4851  114.095   2.0692  106.087   2.1139 8.007645 2.958039 
1 1 1   25   11    8 o   10.058   2.9970   0.1151   0.7282   0.2089   1.4131   0.0154   1.5022   10.081   4.2071   10.035   4.2695 0.4610920E-01 5.994052 
1 1 1   25   11    9 o   77.745   1.4666   60.602   1.5981   61.047   3.4714   60.223   2.9614   77.990   2.2255   77.500   1.9106 0.4906006 2.933134 
1 1 1   25   11   10 o   12.498   3.6292   0.4257   1.0510   1.1919   1.9261  -0.4946   2.3132   13.253   5.1156   11.743   5.1494 1.510552 7.258480 
1 1 1   25   11   11 o   12.097   3.3457   0.7052   0.8296   1.8708   1.9845  -0.1321   1.4254   14.674   5.2825   9.5201   4.1074 5.153936 6.691482 
1 1 1   25   11   12 o   80.586   1.4376   64.609   1.6240   73.891   3.6188   57.053   2.9460   85.777   2.1094   75.396   1.9537 10.38123 2.875197 
1 1 1   25   11   13 o   50.648   1.6498   25.777   1.1807   24.687   2.2856   26.941   2.4422   49.545   2.3066   51.751   2.3596 -2.206448 3.299682 
1 1 1   25   11   14 o   39.422   1.9783   16.979   0.9526   11.158   2.3531   20.939   1.6005   33.165   3.5476   45.679   1.7519 -12.51349 3.956596 
1 1 1   25   11   15 o  107.863   1.7520  117.189   2.6724  118.813   5.4006  115.599   5.2900  108.599   2.4865  107.126   2.4690 1.473099 3.504094 
1 1 1   25   11   16 o   24.838   3.0892   6.5086   1.0421   5.6156   2.2057   7.3083   1.9753   22.892   4.9574   26.784   3.6874 -3.891851 6.178412 
1 1 1   25   11   17 o   35.784   2.3743   13.238   1.1636   9.2037   2.2702   17.480   2.3869   30.017   3.7816   41.552   2.8722 -11.53513 4.748683 
1 1 1   25   11   18 o   34.227   1.7983   11.788   0.8639   14.159   1.8647   9.7413   1.6097   37.425   2.4912   31.029   2.5939 6.396582 3.596504 
1 1 1   25   11   19 o   16.198   3.8692   2.6348   1.0506   3.0290   2.2364   2.2856   1.9814   17.101   5.6379   15.295   5.3005 1.805517 7.738304 
1 1 1   25   11   20 o   12.471   3.5861   0.0014   1.0621   2.4668   2.4515  -1.8831   1.8739   16.161   5.8659   8.7808   4.1270 7.380014 7.172249 
1 1 1   25   11   21 o   31.637   2.1803   10.483   0.9439   8.1654   1.9845   12.586   1.8002   28.106   3.5303   35.167   2.5595 -7.060831 4.360527 
1 1 1   25   11   22 f   66.485   1.5564   44.559   1.4525   48.667   3.1949   41.134   2.6634   69.234   2.3073   63.737   2.0894 5.496490 3.112756 
1 1 1   25   11   23 o   33.431   2.2391   11.680   1.0382   14.008   2.0521   9.2959   2.1012   36.968   2.7755   29.895   3.5144 7.072773 4.478225 
1 1 1   25   11   24 o   37.512   2.1913   14.556   1.1603   14.709   2.4115   14.414   2.2364   37.660   3.2017   37.365   2.9927 0.2949257 4.382601 
1 1 1   25   11   25 o   30.045   2.5606   9.5051   1.0784   9.7997   2.3531   9.2559   1.9907   30.360   3.8754   29.731   3.3478 0.6292820 5.121191 
1 1 1   25   11   26 o   32.775   2.3196   11.272   1.0734   10.402   2.0613   12.217   2.2395   31.459   3.2762   34.090   3.2847 -2.630833 4.639193 
1 1 1   25   11   27 o   37.521   2.5067   14.817   1.3038   16.159   3.0136   13.793   2.2979   38.786   3.8849   36.256   3.1689 2.530163 5.013450 
1 1 1   25   11   28 o   32.575   2.4999   11.390   1.1075   11.388   2.6173   11.391   1.9200   32.215   4.0623   32.936   2.9148 -0.7206001 4.999815 
1 1 1   25   11   29 o   12.046   3.3256   0.5320   0.9782  -2.0152   2.1873   2.5928   1.7695   9.1791   4.3690   14.912   5.0149 -5.732994 6.651120 
1 1 1   25   11   30 o   14.510   3.9466   2.2488   1.1218   2.0859   1.9845   2.4607   2.5805   13.949   5.2438   15.070   5.8995 -1.120572 7.893108 
1 1 1   25   11   31 o   49.413   2.0479   26.083   1.4263   27.497   2.7955   24.610   2.9123   50.941   2.7439   47.885   3.0409 3.055553 4.095851 
1 1 1   25   11   32 o   24.196   4.7121   9.0162   1.7709   7.0932   5.8460   9.8519   2.5405   19.401   8.3436   28.990   4.3818 -9.588728 9.424200 
1 1 1   25   12    0 f   89.303   1.9419   0.0000   0.0000  ?   ?    79.890   3.4683  ?   ?    89.303   1.9419      ?      ? 
1 1 1   25   12    1 o   83.805   1.4054   70.287   1.6639   65.950   3.2195   74.926   3.4437   81.133   1.9841   86.478   1.9911 -5.344795 2.810872 
1 1 1   25   12    2 o   78.689   1.4426   61.737   1.5851   65.391   3.5512   58.792   2.8631   80.768   2.1984   76.610   1.8686 4.158157 2.885276 
1 1 1   25   12    3 o   35.477   1.8016   12.707   0.8789   12.036   1.9968   13.234   1.5698   34.619   2.8839   36.335   2.1601 -1.715984 3.603226 
1 1 1   25   12    4 o   52.122   1.4018   27.116   1.0280   23.206   1.9323   31.562   2.1965   48.121   2.0078   56.122   1.9569 -8.001743 2.803635 
1 1 1   25   12    5 o   78.853   1.4112   61.912   1.5645   70.942   3.4099   54.258   2.8907   84.128   2.0266   73.579   1.9644 10.54950 2.822415 
1 1 1   25   12    6 o   75.748   1.2451   57.487   1.3329   54.322   2.6266   60.749   2.7064   73.629   1.7836   77.867   1.7379 -4.237640 2.490279 
1 1 1   25   12    7 o   33.343   1.9754   11.486   0.8894   9.1330   1.9692   13.425   1.6220   30.109   3.2700   36.577   2.2172 -6.467913 3.950833 
1 1 1   25   12    8 o   15.823   3.6945   2.1022   1.0793   3.7263   1.8616  -0.1382   2.5682   18.794   4.9021   12.852   5.5287 5.942264 7.388954 
1 1 1   25   12    9 o   79.427   1.4334   63.284   1.6095   60.697   3.1826   65.931   3.2563   77.782   2.0458   81.072   2.0083 -3.289497 2.866822 
1 1 1   25   12   10 o   36.914   1.7499   13.805   0.9018   12.288   1.8954   15.182   1.7203   34.945   2.7120   38.883   2.2122 -3.937988 3.499834 
1 1 1   25   12   11 o   98.025   1.5042   95.816   2.0614  104.245   4.6234   89.033   3.7202  101.860   2.2695   94.189   1.9749 7.671448 3.008406 
1 1 1   25   12   12 o   9.1798   3.0143  -1.2893   0.7859  -1.8309   1.2012  -0.2642   2.2733   6.4773   3.1216   11.882   5.1575 -5.404940 6.028632 
1 1 1   25   12   13 o  165.850   1.8964  276.035   4.4219  297.511   9.6154  257.750   8.1869  171.737   2.7994  159.963   2.5590 11.77341 3.792797 
1 1 1   25   12   14 o   22.509   2.9271   5.3405   0.8961   6.2792   1.7172   4.3162   1.8739   24.889   3.4498   20.128   4.7298 4.761040 5.854254 
1 1 1   25   12   15 o   43.402   1.6291   18.938   0.9976   17.031   1.9200   21.000   2.0767   41.127   2.3342   45.677   2.2732 -4.549557 3.258245 
1 1 1   25   12   16 o   60.969   1.4944   37.379   1.2816   31.712   2.4545   43.570   2.6819   56.123   2.1867   65.814   2.0374 -9.690594 2.988805 
1 1 1   25   12   17 o  165.833   2.0169  278.272   4.7258  288.332   9.7720  268.852   9.1515  168.700   2.8963  162.965   2.8078 5.734787 4.033872 
1 1 1   25   12   18 o   24.947   2.7486   6.7819   0.8483   5.3084   2.0951   7.7844   1.4254   22.162   4.8596   27.733   2.5698 -5.571775 5.497252 
1 1 1   25   12   19 o   39.075   1.8153   15.407   0.9945   16.435   2.1903   14.552   1.8217   40.230   2.7222   37.919   2.4021 2.310848 3.630503 
1 1 1   25   12   20 o   64.468   1.6219   42.068   1.4706   35.700   2.8262   48.977   3.0659   59.352   2.3809   69.584   2.2030 -10.23259 3.243745 
1 1 1   25   12   21 o   23.298   3.3456   5.9192   1.0854   8.1285   2.2702   3.8953   2.0797   27.874   4.0723   18.723   5.3093 9.151047 6.691221 
1 1 1   25   12   22 o   53.655   1.7470   29.231   1.3222   27.267   2.5037   31.430   2.8017   51.771   2.4181   55.540   2.5222 -3.769650 3.494058 
1 1 1   25   12   23 o   64.461   1.5576   42.246   1.4039   41.976   3.0659   42.473   2.5897   64.181   2.3884   64.741   2.0000 -0.5601883 3.115253 
1 1 1   25   12   24 o   56.202   1.6355   32.247   1.2920   31.768   2.7433   32.674   2.4422   55.734   2.4611   56.670   2.1548 -0.9362602 3.271060 
1 1 1   25   12   25 o   24.548   2.6049   6.4797   0.8754   5.6463   1.7725   7.2929   1.7295   22.693   4.0515   26.403   3.2752 -3.710608 5.209759 
1 1 1   25   12   26 o   31.409   2.6382   10.553   1.1640   9.0655   2.2948   12.085   2.3624   29.035   3.9517   33.782   3.4965 -4.746809 5.276496 
1 1 1   25   12   27 o   22.324   3.9913   5.9847   1.2453   6.0641   2.8447   5.9228   2.2149   22.099   6.1911   22.549   5.0392 -0.4508724 7.982686 
1 1 1   25   12   28 o   37.799   2.3498   15.184   1.2523   16.874   2.6573   13.677   2.3685   39.771   3.3408   35.828   3.3054 3.942673 4.699609 
1 1 1   25   12   29 o   33.200   2.6933   12.151   1.2551   10.202   2.4299   14.233   2.5958   30.275   4.0132   36.124   3.5929 -5.849642 5.386505 
1 1 1   25   12   30 o   58.951   2.1304   36.927   1.7416   37.567   3.9352   36.419   3.1242   59.008   3.3345   58.895   2.6524 0.1127205 4.260738 
1 1 1   25   12   31 o   12.982   3.7247   1.3966   1.0109   3.0198   2.6266   0.3809   1.6435   15.671   5.9928   10.292   4.4249 5.379645 7.449419 
1 1 1   25   13    0 o   89.443   1.4499   80.213   1.8318   78.317   3.7355   82.038   3.5942   88.400   2.1129   90.486   1.9861 -2.086815 2.899775 
1 1 1   25   13    1 o   63.617   1.3897   40.524   1.2495   38.584   2.4361   42.566   2.5651   62.056   1.9628   65.179   1.9678 -3.122707 2.779343 
1 1 1   25   13    2 o  108.431   2.1234   0.0000   0.0000  ?   ?   117.848   4.6049  ?   ?   108.431   2.1234      ?      ? 
1 1 1   25   13    3 f   56.808   1.4869   32.351   1.1916   32.287   2.4822   32.410   2.2917   56.748   2.1870   56.867   2.0150 -0.1189232 2.973724 
1 1 1   25   13    4 o   98.201   1.4672   95.782   2.0151  107.517   4.5373   86.406   3.6250  103.549   2.1909   92.854   1.9520 10.69459 2.934337 
1 1 1   25   13    5 o   10.999   2.9051   0.6663   0.6597  -0.3594   1.3210   1.6896   1.3179   8.8074   3.8766   13.191   4.3279 -4.383615 5.810246 
1 1 1   25   13    6 o   65.164   1.5031   42.490   1.3820   46.498   2.9092   38.864   2.6327   68.083   2.1365   62.246   2.1148 5.837307 3.006138 
1 1 1   25   13    7 o   59.047   1.4784   34.981   1.2317   34.797   2.5590   35.153   2.3747   58.889   2.1727   59.205   2.0055 -0.3155251 2.956773 
1 1 1   25   13    8 o   31.264   1.9402   9.8282   0.8577   9.6645   1.6927   9.9963   1.7388   31.001   2.7300   31.527   2.7575 -0.5258636 3.880317 
1 1 1   25   13    9 o   61.495   1.4363   38.256   1.2300   34.440   2.6266   41.616   2.3132   58.565   2.2424   64.426   1.7953 -5.860588 2.872537 
1 1 1   25   13   10 o   48.914   1.6080   23.839   1.0927   25.848   2.5098   22.290   1.9354   50.703   2.4750   47.125   2.0535 3.578400 3.215962 
1 1 1   25   13   11 o   81.246   1.4569   66.100   1.6667   69.575   3.5727   63.062   3.1242   83.228   2.1463   79.265   1.9708 3.963760 2.913877 
1 1 1   25   13   12 o   78.666   1.4384   61.469   1.5820   70.754   3.5789   54.113   2.8355   83.914   2.1325   73.417   1.9311 10.49694 2.876872 
1 1 1   25   13   13 o   47.463   1.6714   22.646   1.1041   22.911   2.4699   22.432   1.9968   47.684   2.5899   47.242   2.1134 0.4414291 3.342720 
1 1 1   25   13   14 o   45.851   1.7847   20.864   1.1417   25.688   2.6081   17.108   2.0306   50.487   2.5830   41.216   2.4634 9.270947 3.569325 
1 1 1   25   13   15 f  111.589   1.6454  125.506   2.5941  120.871   5.2347  130.059   5.1425  109.523   2.3898  113.655   2.2623 -4.131409 3.290772 
1 1 1   25   13   16 f   66.758   1.5249   44.933   1.4337   43.576   2.9921   46.181   2.7525   65.764   2.2749   67.753   2.0313 -1.988838 3.049812 
1 1 1   25   13   17 o   18.068   3.4787   3.4940   0.9089   3.1949   1.7019   3.8369   1.9507   17.275   4.7712   18.861   5.0638 -1.585629 6.957430 
1 1 1   25   13   18 o   27.783   2.9177   8.5745   1.0247   4.8814   2.1258   12.012   1.9784   21.177   5.0773   34.389   2.8765 -13.21128 5.835483 
1 1 1   25   13   19 o   16.070   3.2552   2.6984   0.8608   0.9155   1.9999   4.0458   1.5114   12.704   5.1177   19.435   4.0242 -6.731051 6.510436 
1 1 1   25   13   20 o   59.626   1.5098   35.659   1.2527   38.864   2.8631   33.165   2.2272   61.931   2.3115   57.321   1.9427 4.609867 3.019508 
1 1 1   25   13   21 o   41.081   1.8974   17.149   1.0983   19.139   2.3470   15.400   2.0644   43.303   2.7100   38.859   2.6562 4.443611 3.794702 
1 1 1   25   13   22 o   62.710   1.6962   40.045   1.4999   39.509   3.1212   40.541   2.8877   62.256   2.5067   63.165   2.2858 -0.9092255 3.392431 
1 1 1   25   13   23 o   24.092   3.4519   6.3674   1.1160   7.4066   2.5866   5.5787   1.9630   25.675   5.2188   22.510   4.5195 3.164845 6.903771 
1 1 1   25   13   24 o   20.676   3.6126   4.8738   1.0438   4.9060   1.9169   4.8353   2.2917   20.908   4.6990   20.444   5.4884 0.4640427 7.225172 
1 1 1   25   13   25 o   23.486   3.5449   6.3993   1.1744   4.0458   2.4054   8.6446   2.2948   18.573   5.8261   28.399   4.0402 -9.826164 7.089887 
1 1 1   25   13   26 o   35.862   2.1338   13.416   1.0775   13.468   2.2764   13.369   2.0459   35.847   3.1751   35.876   2.8514 -0.2834320E-01 4.267516 
1 1 1   25   13   27 o   11.566   3.3949   0.5300   0.9023  -0.4362   1.5452   1.8862   2.1688   9.0895   4.0808   14.043   5.4266 -4.953210 6.789784 
1 1 1   25   13   28 o   31.598   2.5542   10.847   1.1064   10.165   2.5006   11.388   1.9845   30.352   4.1194   32.845   3.0211 -2.492882 5.108424 
1 1 1   25   13   29 o   28.766   3.4408   9.9999   1.2960   7.7015   2.8355   11.935   2.3869   24.507   5.8563   33.024   3.6139 -8.517210 6.881643 
1 1 1   25   13   30 o   14.536   4.0788   2.2365   1.2545   1.7111   2.4146   2.8047   2.6112   13.628   5.5729   15.445   5.9573 -1.816772 8.157611 
1 1 1   25   13   31 o   32.084   4.8269   16.306   1.7005   10.761   6.6171   18.223   2.2886   22.741   9.2501   41.428   2.7622 -18.68699 9.653749 
1 1 1   25   14    0 o  182.941   2.0898  335.363   5.3805  350.733   11.554  321.967   10.070  186.815   3.0923  179.067   2.8118 7.748184 4.179545 
1 1 1   25   14    1 o  123.562   1.6007  152.646   2.7880  143.425   5.2531  163.074   5.9412  119.607   2.1960  127.517   2.3296 -7.909470 3.201463 
1 1 1   25   14    2 o   66.570   1.3018   44.500   1.2215   41.457   2.4852   47.441   2.4023   64.321   1.9319   68.820   1.7454 -4.498878 2.603568 
1 1 1   25   14    3 o   44.857   1.4264   20.107   0.8917   25.802   1.9323   15.228   1.6558   50.742   1.9040   38.972   2.1244 11.77010 2.852764 
1 1 1   25   14    4 o   43.427   1.6168   19.006   0.9726   18.174   2.1688   19.682   1.7633   42.544   2.5489   44.310   1.9898 -1.765545 3.233613 
1 1 1   25   14    5 o   77.754   1.3465   59.784   1.4373   66.512   3.4499   54.980   2.4637   81.430   2.1183   74.078   1.6629 7.351913 2.693041 
1 1 1   25   14    6 o   85.388   1.4483   73.154   1.7474   71.971   3.5574   74.296   3.4345   84.703   2.0999   86.073   1.9951 -1.370682 2.896561 
1 1 1   25   14    7 o   32.733   2.1244   11.364   0.9102   7.5110   1.9814   14.638   1.6835   27.274   3.6325   38.191   2.2040 -10.91747 4.248807 
1 1 1   25   14    8 o   82.181   1.4702   67.743   1.7061   62.190   3.3270   73.590   3.5021   78.720   2.1132   85.642   2.0446 -6.921516 2.940383 
1 1 1   25   14    9 o   59.545   1.4511   35.564   1.2203   34.886   2.3562   36.293   2.5313   58.962   1.9981   60.128   2.1049 -1.165863 2.902264 
1 1 1   25   14   10 o  105.004   1.5084  110.728   2.2394  107.394   4.4513  114.103   4.5066  103.410   2.1523  106.599   2.1138 -3.189293 3.016706 
1 1 1   25   14   11 o   23.337   2.8245   5.7953   0.8674   6.7891   1.5698   4.5681   1.9384   25.937   3.0262   20.738   4.7701 5.198868 5.649062 
1 1 1   25   14   12 o   67.192   1.4189   45.360   1.3478   46.608   2.6911   44.108   2.7003   68.123   1.9752   66.261   2.0376 1.861824 2.837808 
1 1 1   25   14   13 o  153.345   1.7835  235.851   3.8433  252.555   8.3712  221.672   7.1055  158.288   2.6443  148.401   2.3940 9.887131 3.567022 
1 1 1   25   14   14 o   42.276   1.6195   18.037   0.9638   15.904   1.9139   20.201   1.9415   39.737   2.4082   44.816   2.1661 -5.078987 3.239010 
1 1 1   25   14   15 o   19.953   2.9820   4.3086   0.8524   6.5188   1.6896   2.0582   1.7203   25.336   3.3344   14.571   4.9448 10.76521 5.963988 
1 1 1   25   14   16 o   81.956   1.4995   67.559   1.7343   61.056   3.3515   74.533   3.5942   77.865   2.1522   86.048   2.0885 -8.182907 2.998953 
1 1 1   25   14   17 o   97.794   1.6361   96.178   2.2550  106.245   4.8138   87.306   4.2424  102.577   2.3464   93.011   2.2806 9.566055 3.272150 
1 1 1   25   14   18 o   13.216   3.4667   0.1080   1.1145   3.0505   1.9292  -3.9168   2.6388   16.937   5.1987   9.4947   4.5874 7.441930 6.933300 
1 1 1   25   14   19 o   22.463   3.4519   5.5104   1.0680   6.2822   2.1688   4.7616   2.1043   24.113   4.6637   20.814   5.0904 3.298866 6.903784 
1 1 1   25   14   20 o   45.855   1.8882   21.477   1.2099   20.804   2.6235   22.054   2.2456   45.107   2.9081   46.603   2.4093 -1.496635 3.776464 
1 1 1   25   14   21 o   23.273   2.6693   5.6397   0.8329   8.2268   1.9139   3.6465   1.4746   28.224   3.3904   18.321   4.1238 9.903358 5.338615 
1 1 1   25   14   22 o   16.540   3.5770   2.3682   1.0815   5.7139   2.3992  -0.3779   1.9692   22.469   5.3982   10.610   4.6944 11.85894 7.153922 
1 1 1   25   14   23 o   43.775   1.8834   19.666   1.1635   18.112   2.3163   21.234   2.3378   41.998   2.7576   45.553   2.5660 -3.554874 3.766842 
1 1 1   25   14   24 o   32.883   2.4125   11.608   1.0357   9.9164   2.5160   12.792   1.7603   30.446   4.1318   35.320   2.4918 -4.874079 4.825056 
1 1 1   25   14   25 o   66.610   1.6575   45.473   1.5562   45.244   2.9706   45.724   3.2686   66.509   2.2332   66.710   2.4499 -0.2001114 3.315001 
1 1 1   25   14   26 o   53.288   1.8987   29.305   1.4167   30.124   3.1058   28.619   2.6051   53.835   2.8845   52.740   2.4697 1.094780 3.797367 
1 1 1   25   14   27 o   11.154   3.7479  -1.6666   1.2901  -2.4760   1.9507  -0.0860   3.8093   8.2655   3.9820   14.043   6.3506 -5.777579 7.495756 
1 1 1   25   14   28 o   24.772   3.4772   7.1214   1.1984   3.8400   2.1412   11.293   2.7218   17.713   5.4850   31.831   4.2754 -14.11724 6.954460 
1 1 1   25   14   29 o   19.652   3.5921   4.6894   0.9859   4.8937   2.3378   4.5404   1.7050   19.622   5.6500   19.681   4.4373 -0.5882263E-01 7.184206 
1 1 1   25   14   30 o   15.544   3.9925   2.9229   1.1113   2.4054   1.9415   3.6157   2.5989   14.362   5.2196   16.725   6.0428 -2.362918 7.984976 
1 1 1   25   14   31 o   17.539   4.8958   3.9087   1.6705   7.8582   4.5251   1.5974   2.6481   21.527   7.9526   13.550   5.7123 7.977434 9.791574 
1 1 1   25   15    0 o   47.769   1.5143   22.486   1.0073   18.097   1.7787   28.216   2.3224   42.489   2.0931   53.049   2.1890 -10.55943 3.028644 
1 1 1   25   15    1 o  116.380   1.6315  135.712   2.6826  142.568   5.5542  129.307   5.1886  119.216   2.3294  113.543   2.2849 5.673416 3.262964 
1 1 1   25   15    2 o   13.171   3.4955   0.7814   0.9942   2.4760   1.8401  -1.2104   2.1627   15.824   5.1117   10.518   4.7693 5.305666 6.991066 
1 1 1   25   15    3 o   69.329   1.4433   48.200   1.4146   46.593   2.8170   49.822   2.8416   68.165   2.0663   70.492   2.0155 -2.326904 2.886540 
1 1 1   25   15    4 o   17.761   2.6967   3.2518   0.6961   5.3268   1.4991   1.4531   1.2995   22.996   3.2595   12.525   4.2971 10.47095 5.393477 
1 1 1   25   15    5 o   37.949   1.7095   14.489   0.9085   17.553   1.8954   11.667   1.7449   41.820   2.2661   34.078   2.5601 7.742168 3.419024 
1 1 1   25   15    6 o   11.929   3.2834   0.7412   0.7970   1.7357   1.8708   0.0031   1.3885   14.227   5.1283   9.6314   4.1015 4.595901 6.566748 
1 1 1   25   15    7 f   54.827   1.3890   30.172   1.0760   28.782   2.1596   31.552   2.1443   53.563   2.0159   56.091   1.9114 -2.528156 2.778036 
1 1 1   25   15    8 o   19.409   2.9604   3.9958   0.8093   5.3146   1.5667   2.5866   1.6742   22.940   3.4149   15.877   4.8369 7.062294 5.920846 
1 1 1   25   15    9 o   56.737   1.4747   32.515   1.1579   30.603   2.5743   34.078   2.1043   55.184   2.3325   58.290   1.8050 -3.105732 2.949345 
1 1 1   25   15   10 o   16.562   3.2958   2.7463   0.9038   0.7619   1.9354   4.4851   1.6957   12.495   5.0341   20.629   4.2554 -8.134090 6.591692 
1 1 1   25   15   11 o   30.005   2.2998   9.0986   0.9685   9.1976   2.0920   9.0132   1.8033   30.134   3.4712   29.877   3.0178 0.2569790 4.599659 
1 1 1   25   15   12 o   50.401   1.6504   25.670   1.1510   24.619   2.5774   26.517   2.0797   49.426   2.6073   51.375   2.0241 -1.948948 3.300756 
1 1 1   25   15   13 o   76.836   1.4349   59.334   1.5321   59.204   3.4314   59.440   2.7679   76.720   2.2363   76.952   1.7984 -0.2321854 2.869767 
1 1 1   25   15   14 o   37.233   2.0830   13.790   1.0642   15.713   2.5713   12.432   1.8155   39.362   3.2662   35.104   2.5860 4.258110 4.165926 
1 1 1   25   15   15 o   85.981   1.4807   74.550   1.7948   70.094   3.6649   78.827   3.5174   83.431   2.1964   88.532   1.9865 -5.101135 2.961474 
1 1 1   25   15   16 o   64.351   1.5900   41.600   1.4403   44.458   3.1027   39.125   2.6880   66.385   2.3369   62.317   2.1567 4.068497 3.180020 
1 1 1   25   15   17 o   32.907   1.8286   10.978   0.8492   11.529   1.6742   10.411   1.7234   33.762   2.4795   32.051   2.6885 1.710838 3.657265 
1 1 1   25   15   18 o   32.067   2.4391   10.575   1.0968   8.7767   2.1412   12.463   2.2487   29.212   3.6648   34.921   3.2197 -5.708961 4.878244 
1 1 1   25   15   19 o   45.071   2.0417   20.535   1.2881   23.092   2.8877   18.475   2.3255   47.535   3.0374   42.607   2.7290 4.928722 4.083315 
1 1 1   25   15   20 o   45.721   1.7498   21.234   1.1279   23.900   2.3501   18.773   2.1688   48.493   2.4231   42.948   2.5249 5.544708 3.499542 
1 1 1   25   15   21 o   74.700   1.6957   56.255   1.7738   63.311   3.9690   50.553   3.2072   78.835   2.5173   70.565   2.2725 8.269691 3.391311 
1 1 1   25   15   22 o   11.185   3.1992   0.2681   0.8227  -0.9861   1.4592   1.8893   1.8862   8.2690   3.8068   14.102   5.1428 -5.832879 6.398448 
1 1 1   25   15   23 o   23.026   3.2202   5.8559   1.0347   2.9430   1.9077   9.3082   2.2610   16.323   5.1979   29.728   3.8027 -13.40521 6.440399 
1 1 1   25   15   24 o   18.692   3.7369   4.0434   1.0388   4.4882   1.9661   3.5451   2.2026   19.806   4.9677   17.579   5.5839 2.226149 7.473850 
1 1 1   25   15   25 o   26.822   3.4045   8.1175   1.2523   7.4619   2.6051   8.7245   2.4115   25.308   5.3156   28.337   4.2551 -3.028721 6.808937 
1 1 1   25   15   26 o   28.698   3.1588   9.0446   1.2818   9.2621   2.5743   8.8289   2.5528   29.063   4.4288   28.332   4.5052 0.7310448 6.317523 
1 1 1   25   15   27 o   41.011   2.0854   17.813   1.1929   15.689   2.4914   19.765   2.2886   38.439   3.2407   43.583   2.6256 -5.143890 4.170856 
1 1 1   25   15   28 o   51.866   2.0609   28.396   1.5109   29.762   3.0781   27.080   2.9676   53.105   2.8981   50.626   2.9309 2.479275 4.121790 
1 1 1   25   15   29 o   18.020   3.2117   3.4568   1.1075  -0.6513   2.3378   7.1547   2.1043   10.741   4.8951   25.299   4.1589 -14.55812 6.423330 
1 1 1   25   15   30 o   24.809   3.4350   7.1734   1.1171   9.4894   2.8355   5.6678   1.8432   27.646   5.3179   21.971   4.3492 5.674435 6.869952 
1 1 1   25   15   31 o   29.519   4.8351   11.249   1.6451   17.065   5.6586   8.8658   2.3194   31.303   8.7195   27.735   4.1812 3.567574 9.670188 
1 1 1   25   16    0 o   42.989   1.5757   18.398   0.9514   21.009   2.0920   16.220   1.7449   45.762   2.2858   40.216   2.1694 5.546410 3.151351 
1 1 1   25   16    1 o   16.561   2.9821   2.8791   0.7058   2.3562   1.4008   3.4099   1.4223   15.103   4.3817   18.019   4.0462 -2.915922 5.964190 
1 1 1   25   16    2 o  116.490   1.5272  136.232   2.5129  128.714   5.0289  143.742   5.0227  113.264   2.2200  119.715   2.0978 -6.450905 3.054328 
1 1 1   25   16    3 o   39.113   1.6319   15.210   0.8950   17.907   1.9876   13.001   1.6282   42.235   2.3530   35.992   2.2618 6.242447 3.263830 
1 1 1   25   16    4 o   95.100   1.3644   90.650   1.8306   91.475   3.8246   89.893   3.5113   95.506   2.0023   94.695   1.8540 0.8101578 2.728837 
1 1 1   25   16    5 o   66.934   1.3766   44.783   1.2914   46.762   2.8355   43.128   2.3716   68.274   2.0765   65.593   1.8078 2.681549 2.753190 
1 1 1   25   16    6 o   12.380   3.2457   0.9027   0.8210  -0.7188   2.0767   1.9630   1.3578   10.799   4.7939   13.961   4.3769 -3.162153 6.491437 
1 1 1   25   16    7 f   62.256   1.3319   38.808   1.1599   39.644   2.5528   38.111   2.1258   62.854   2.0307   61.657   1.7239 1.197342 2.663794 
1 1 1   25   16    8 o   15.661   3.5110   2.3659   0.8844   3.5021   1.9814   1.4500   1.5974   18.252   5.1844   13.071   4.7361 5.181225 7.022008 
1 1 1   25   16    9 o   27.479   2.0670   7.9905   0.7247   6.0611   1.7664   9.3327   1.2288   24.468   3.6096   30.491   2.0150 -6.022743 4.133982 
1 1 1   25   16   10 o   52.900   1.4271   28.208   1.0614   24.659   2.1197   31.768   2.1258   49.540   2.1393   56.259   1.8893 -6.718323 2.854182 
1 1 1   25   16   11 o   29.734   2.1778   8.9481   0.9130   9.8611   1.8463   8.0548   1.8063   31.249   2.9541   28.219   3.2006 3.030594 4.355539 
1 1 1   25   16   12 o  111.106   1.4889  124.053   2.3389  119.722   4.6172  128.499   4.7401  109.138   2.1153  113.073   2.0960 -3.934883 2.977897 
1 1 1   25   16   13 o   35.188   2.0326   12.776   0.9807   15.738   1.9077   9.6430   2.0183   39.527   2.4131   30.848   3.2714 8.679787 4.065142 
1 1 1   25   16   14 o  151.512   1.7520  231.661   3.7508  222.486   7.5387  240.746   7.4650  148.493   2.5384  154.531   2.4153 -6.038666 3.503910 
1 1 1   25   16   15 o   69.302   1.4136   48.028   1.3767   53.109   3.0136   43.754   2.5344   72.640   2.0744   65.964   1.9211 6.676476 2.827266 
1 1 1   25   16   16 o   77.470   1.4921   60.502   1.6277   60.088   3.4314   60.875   3.0966   77.186   2.2228   77.755   1.9912 -0.5688782 2.984298 
1 1 1   25   16   17 o   21.093   3.2558   4.8951   0.8894   3.8523   2.3654   5.5235   1.4254   18.894   5.7479   23.291   3.0600 -4.396650 6.511681 
1 1 1   25   16   18 o   58.657   1.6580   34.784   1.3631   34.197   2.5190   35.475   2.9706   58.172   2.1652   59.142   2.5114 -0.9701538 3.315912 
1 1 1   25   16   19 o   30.488   2.2057   9.5263   0.9508   9.2866   1.9016   9.7659   1.9016   30.095   3.1593   30.881   3.0789 -0.7859402 4.411428 
1 1 1   25   16   20 o   14.454   3.8641   1.7111   1.1056   2.5774   2.2518   0.8755   2.1719   15.998   5.6401   12.911   5.2834 3.087260 7.728253 
1 1 1   25   16   21 o   12.264   3.2519   0.0682   0.9058  -2.3531   1.6067   3.1979   2.0767   7.4434   3.5928   17.086   5.4214 -9.642206 6.503824 
1 1 1   25   16   22 o   10.087   3.2778  -1.4435   1.0828  -0.3717   2.2272  -2.4576   2.1074   11.263   4.9865   8.9119   4.2556 2.350817 6.555556 
1 1 1   25   16   23 o   13.910   3.7501   1.5073   1.0823   2.6726   2.0582   0.2150   2.2825   15.779   5.4086   12.040   5.1962 3.738497 7.500222 
1 1 1   25   16   24 o   20.469   3.7335   4.9015   1.0784   4.2455   2.5989   5.3668   1.8432   18.968   6.0696   21.971   4.3493 -3.003452 7.467035 
1 1 1   25   16   25 o   35.440   2.1259   13.082   1.0345   18.152   2.2733   8.8474   1.8985   41.871   2.7146   29.008   3.2724 12.86325 4.251761 
1 1 1   25   16   26 o   22.557   3.3518   5.8880   1.0484   4.5435   2.2149   7.0963   1.9907   19.475   5.4652   25.640   3.8820 -6.164680 6.703608 
1 1 1   25   16   27 o   36.544   2.6015   14.527   1.3291   12.485   2.7003   16.506   2.6173   33.747   4.0008   39.340   3.3266 -5.592693 5.203092 
1 1 1   25   16   28 o   10.731   3.4479  -0.6319   1.1359  -1.5206   2.0920   0.4239   2.4852   9.3087   4.3713   12.153   5.3333 -2.843966 6.895866 
1 1 1   25   16   29 o   9.8016   2.9797   0.1199   0.7574  -0.5560   1.4377   0.8724   1.6005   8.4873   3.8603   11.116   4.5400 -2.628518 5.959309 
1 1 1   25   16   30 o   24.771   3.3226   7.3202   1.1182   6.7430   2.1135   7.9688   2.3747   23.793   4.6059   25.749   4.7901 -1.955740 6.645282 
1 1 1   25   16   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25   17    0 o   36.867   1.7103   13.562   0.8844   14.813   1.9538   12.528   1.6159   38.403   2.5438   35.331   2.2868 3.071712 3.420561 
1 1 1   25   17    1 o   72.846   1.2883   52.892   1.3197   58.445   2.8754   48.181   2.4392   76.355   1.8829   69.338   1.7589 7.016853 2.576651 
1 1 1   25   17    2 o   50.308   1.5046   24.985   1.0526   29.602   2.4484   21.504   1.8463   54.309   2.2541   46.307   1.9935 8.002449 3.009167 
1 1 1   25   17    3 f   77.559   1.4149   60.616   1.5372   56.233   3.2440   64.564   2.9215   74.862   2.1667   80.256   1.8201 -5.394135 2.829715 
1 1 1   25   17    4 o   69.622   1.3622   48.389   1.3322   51.889   2.9092   45.432   2.4576   71.924   2.0224   67.319   1.8253 4.604965 2.724309 
1 1 1   25   17    5 o   54.818   1.4117   29.980   1.0876   35.343   2.3501   25.359   2.0244   59.358   1.9796   50.278   2.0133 9.080830 2.823457 
1 1 1   25   17    6 o  112.476   1.6369  127.024   2.6003  117.286   5.0719  137.269   5.3361  108.048   2.3471  116.905   2.2822 -8.857552 3.273709 
1 1 1   25   17    7 o   30.167   1.8610   8.4246   0.7315   13.016   2.1043   5.9781   1.1213   35.941   2.9275   24.393   2.2984 11.54797 3.721918 
1 1 1   25   17    8 o   75.251   1.4612   57.041   1.5477   52.242   3.1549   61.661   3.0382   72.117   2.1874   78.386   1.9380 -6.269493 2.922399 
1 1 1   25   17    9 o   72.062   1.4706   51.921   1.4912   56.479   3.2287   48.009   2.7709   74.976   2.1531   69.148   2.0036 5.828178 2.941180 
1 1 1   25   17   10 o   37.633   1.9634   14.278   1.0428   14.426   2.1719   14.140   2.0060   37.810   2.8722   37.455   2.6779 0.3541222 3.926864 
1 1 1   25   17   11 o   42.972   1.7561   18.474   1.0557   20.054   2.3593   17.194   1.9108   44.604   2.6447   41.340   2.3111 3.264153 3.512211 
1 1 1   25   17   12 o   25.468   2.7883   6.7018   0.8923   6.7246   2.3439   6.6877   1.4408   25.196   4.8234   25.741   2.7986 -0.5449409 5.576540 
1 1 1   25   17   13 o   98.715   1.5590   97.809   2.1704   88.179   4.1226  108.515   4.5834   93.599   2.2023  103.831   2.2072 -10.23235 3.117951 
1 1 1   25   17   14 o   16.951   3.2644   3.0126   0.7879   3.5420   1.8432   2.6173   1.3763   18.193   4.9393   15.709   4.2694 2.483615 6.528782 
1 1 1   25   17   15 o   73.274   1.5330   53.197   1.5631   64.174   3.6280   44.888   2.7464   79.777   2.2739   66.771   2.0565 13.00569 3.065905 
1 1 1   25   17   16 f   22.284   3.5204   5.3839   1.0654   5.2285   2.4330   5.5050   1.8954   21.838   5.5557   22.730   4.3252 -0.8922977 7.040843 
1 1 1   25   17   17 o   15.471   3.3654   1.7956   1.0498   4.5128   1.8555  -1.7449   2.4177   20.410   4.6481   10.532   4.8682 9.878279 6.730844 
1 1 1   25   17   18 o   29.535   2.9172   9.7921   1.0546   6.4850   2.4484   12.294   1.8524   24.294   5.1909   34.775   2.6634 -10.48044 5.834363 
1 1 1   25   17   19 o   47.271   1.9047   22.916   1.2624   20.426   2.5958   25.273   2.4576   44.681   2.9048   49.860   2.4645 -5.178112 3.809443 
1 1 1   25   17   20 o   17.309   3.4752   3.0931   1.0280   5.3883   1.9907   0.6420   2.1258   22.170   4.6394   12.448   5.1754 9.721571 6.950463 
1 1 1   25   17   21 o   13.102   3.5881   0.7423   1.0629  -1.2718   2.1166   2.7740   2.1350   10.013   4.5993   16.191   5.5086 -6.178267 7.176251 
1 1 1   25   17   22 o   23.561   3.1689   6.1108   1.0168   6.3959   2.0183   5.8214   2.0490   24.192   4.3278   22.930   4.6302 1.262365 6.337883 
1 1 1   25   17   23 o   13.176   3.7100   1.2997   1.0062   1.2319   2.4945   1.3455   1.6865   13.796   5.6568   12.556   4.8019 1.240303 7.420085 
1 1 1   25   17   24 o   21.187   3.3793   5.1830   1.0145   3.6280   2.2118   6.5003   1.8739   17.675   5.5937   24.699   3.7934 -7.024710 6.758658 
1 1 1   25   17   25 o   14.460   3.6677   1.4708   1.1274  -1.1581   2.2702   4.0643   2.2395   10.355   4.7591   18.565   5.5819 -8.210003 7.335318 
1 1 1   25   17   26 o   42.492   2.4743   19.307   1.4825   17.314   2.9092   21.378   3.0228   40.156   3.6223   44.827   3.3717 -4.670979 4.948667 
1 1 1   25   17   27 o   13.664   3.8978   0.3600   1.3991   3.0966   2.2272  -4.2639   3.7632   16.178   5.6183   11.150   5.4044 5.027690 7.795689 
1 1 1   25   17   28 o   45.463   1.9174   21.161   1.1650   25.141   3.0228   18.665   1.8954   48.476   3.1179   42.450   2.2325 6.026157 3.834768 
1 1 1   25   17   29 o   13.442   4.0620   1.3049   1.3504   1.5237   3.0443   1.1305   2.4269   14.067   6.0342   12.818   5.4393 1.248535 8.123913 
1 1 1   25   17   30 o   28.379   4.9099   10.587   1.4160   14.214   6.1102   9.4925   1.8432   27.087   9.3156   29.670   3.1062 -2.582172 9.819794 
1 1 1   25   18    0 o   40.547   1.7587   16.654   0.9936   14.853   2.1074   18.260   1.8801   38.436   2.7414   42.657   2.2037 -4.221188 3.517319 
1 1 1   25   18    1 o   12.786   3.4342   0.6882   0.9531   2.1197   1.5759  -1.5022   2.4115   14.639   4.7307   10.932   4.9797 3.706311 6.868493 
1 1 1   25   18    2 o  104.398   1.4690  109.315   2.1684  112.733   4.3991  105.993   4.2762  106.007   2.0749  102.789   2.0801 3.218575 2.938039 
1 1 1   25   18    3 o   92.725   1.5356   85.514   1.9895   95.220   4.4943   77.804   3.5697   97.382   2.3076   88.068   2.0266 9.313614 3.071195 
1 1 1   25   18    4 o   52.432   1.5899   27.904   1.1588   24.146   2.4453   31.288   2.2026   49.015   2.4944   55.848   1.9720 -6.832893 3.179764 
1 1 1   25   18    5 o   52.363   1.4252   27.460   1.0488   28.345   2.2641   26.696   1.9538   53.137   2.1304   51.589   1.8936 1.548519 2.850320 
1 1 1   25   18    6 o  104.672   1.5456  109.928   2.2768  111.805   4.8538  108.270   4.2885  105.489   2.3006  103.855   2.0647 1.633827 3.091220 
1 1 1   25   18    7 o   65.779   1.3621   43.392   1.2660   44.578   2.6112   42.277   2.4576   66.646   1.9590   64.911   1.8930 1.735062 2.724200 
1 1 1   25   18    8 o  100.170   1.5831  100.797   2.2334   99.911   4.2332  101.788   4.7278   99.730   2.1223  100.611   2.3496 -0.8812485 3.166189 
1 1 1   25   18    9 o  123.443   1.6416  152.187   2.7899  161.467   6.5556  145.312   4.8568  126.608   2.5890  120.278   2.0190 6.329567 3.283150 
1 1 1   25   18   10 o   47.064   1.5402   22.674   0.9806   19.753   2.2487   24.932   1.7388   44.282   2.5391   49.846   1.7441 -5.564148 3.080413 
1 1 1   25   18   11 o   60.383   1.4867   36.412   1.2427   38.624   2.8723   34.726   2.1903   61.955   2.3181   58.810   1.8622 3.144989 2.973414 
1 1 1   25   18   12 o   11.989   3.5900   0.1011   1.0607   0.7557   2.2026  -0.5069   2.0459   13.072   5.3303   10.906   4.8104 2.165747 7.179932 
1 1 1   25   18   13 o   23.519   3.2687   5.9595   1.0139   4.9367   2.4084   6.7031   1.7510   21.358   5.5780   25.680   3.4094 -4.321316 6.537393 
1 1 1   25   18   14 o   79.188   1.3594   63.045   1.5217   60.383   2.9921   65.799   3.0966   77.486   1.9308   80.890   1.9141 -3.404305 2.718713 
1 1 1   25   18   15 o   33.656   2.0833   11.544   0.9754   8.7306   1.8616   14.641   2.0490   29.289   3.1780   38.022   2.6945 -8.733088 4.166538 
1 1 1   25   18   16 o   45.107   1.5703   20.656   0.9741   19.667   2.2149   21.433   1.7388   44.078   2.5125   46.137   1.8843 -2.059425 3.140601 
1 1 1   25   18   17 f   25.264   3.0983   6.9532   1.0014   5.8399   2.4269   7.7353   1.7050   23.011   5.3667   27.517   3.0980 -4.506065 6.196676 
1 1 1   25   18   18 o   47.317   1.8737   22.819   1.2458   22.164   2.6358   23.406   2.3624   46.616   2.8271   48.018   2.4599 -1.401691 3.747494 
1 1 1   25   18   19 o   28.158   2.4443   8.1947   0.9729   7.8244   1.9231   8.5739   1.9692   27.504   3.4960   28.812   3.4172 -1.308624 4.888693 
1 1 1   25   18   20 o   19.341   3.7821   4.1984   1.0685   4.1533   2.0890   4.2455   2.1873   19.251   5.2725   19.431   5.4239 -0.1809273 7.564232 
1 1 1   25   18   21 o   18.070   3.5120   3.6458   0.9232   3.9229   1.9415   3.3946   1.7603   18.686   5.0676   17.455   4.8636 1.230305 7.023911 
1 1 1   25   18   22 o   21.561   3.2921   5.4503   0.9283   3.5727   2.4299   6.6109   1.5022   17.824   5.8768   25.298   2.9690 -7.474794 6.584191 
1 1 1   25   18   23 o   13.357   3.4018   0.4755   1.0877   3.2041   1.7019  -4.3561   3.0136   16.820   4.8135   9.8943   4.8084 6.925764 6.803681 
1 1 1   25   18   24 f   21.224   3.3267   5.1763   1.0932   1.7295   2.1443   8.7613   2.2303   13.873   5.3886   28.575   3.9025 -14.70181 6.653313 
1 1 1   25   18   25 o   29.894   2.7809   10.009   1.0644   11.882   1.9169   7.6708   2.3931   33.809   2.8349   25.979   4.7852 7.830320 5.561881 
1 1 1   25   18   26 o   30.572   2.5447   10.066   1.0859   9.9256   2.3716   10.184   2.0029   30.168   3.9306   30.977   3.2330 -0.8087196 5.089426 
1 1 1   25   18   27 o   31.164   3.2969   11.053   1.4493   12.233   3.0536   9.9871   2.7587   32.743   4.6630   29.586   4.6621 3.157001 6.593831 
1 1 1   25   18   28 o   18.501   4.0240   3.9637   1.4652   6.6632   2.3194  -0.6666   3.9782   23.499   5.0790   13.503   6.2430 9.995837 8.048068 
1 1 1   25   18   29 o   17.567   3.6117   3.8533   0.9521   3.5420   1.8739   4.1748   1.9354   16.852   5.1139   18.282   5.1016 -1.430260 7.223473 
1 1 1   25   18   30 o   44.622   4.3864   26.615   2.1511   22.097   5.9382   29.181   3.3731   37.505   8.1447   51.740   3.2596 -14.23446 8.772760 
1 1 1   25   19    0 o   46.844   1.4152   22.037   0.9333   19.129   1.8217   25.092   1.9139   43.665   2.0860   50.023   1.9130 -6.357517 2.830333 
1 1 1   25   19    1 o   74.035   1.4116   54.650   1.4662   59.640   3.2348   50.513   2.6819   77.095   2.0979   70.974   1.8893 6.121109 2.823264 
1 1 1   25   19    2 o   81.835   1.4344   67.246   1.6572   65.400   3.3946   69.006   3.2379   80.727   2.1025   82.943   1.9519 -2.216293 2.868846 
1 1 1   25   19    3 o   51.147   1.4250   26.180   1.0231   27.218   2.2272   25.298   1.8924   52.071   2.1386   50.222   1.8840 1.848698 2.850091 
1 1 1   25   19    4 o   55.370   1.4145   30.722   1.0973   31.313   2.3962   30.222   2.0244   55.846   2.1453   54.894   1.8440 0.9524498 2.828902 
1 1 1   25   19    5 f  104.477   1.6344  109.305   2.3592  112.721   5.4405  106.690   4.1656  105.854   2.5698  103.101   2.0202 2.753281 3.268800 
1 1 1   25   19    6 o   68.097   1.3245   46.645   1.2695   44.077   2.6296   49.041   2.4545   66.267   1.9841   69.928   1.7551 -3.660545 2.648949 
1 1 1   25   19    7 o   76.880   1.4625   59.294   1.5859   60.936   3.3362   57.806   3.0228   77.882   2.1418   75.878   1.9919 2.003197 2.924914 
1 1 1   25   19    8 o  102.387   1.4307  105.099   2.0681   97.511   3.9629  113.381   4.3254   98.532   2.0110  106.242   2.0356 -7.710152 2.861427 
1 1 1   25   19    9 o   16.711   3.3103   2.9171   0.8313   3.7908   1.7019   2.0828   1.6251   18.878   4.5536   14.545   4.8060 4.332879 6.620613 
1 1 1   25   19   10 o  102.822   1.5469  105.288   2.2088  115.648   5.0964   97.364   3.8984  107.192   2.3773   98.451   1.9798 8.740601 3.093721 
1 1 1   25   19   11 o   23.903   2.7038   5.9224   0.8875   5.3699   1.8094   6.4543   1.7418   22.589   4.1611   25.217   3.4536 -2.628338 5.407589 
1 1 1   25   19   12 o   15.276   4.0121   1.7059   1.1899   2.7587   1.9139  -0.0246   3.1457   16.383   5.2051   14.168   6.1070 2.215855 8.024283 
1 1 1   25   19   13 o   14.358   3.3809   1.9748   0.8322   2.6542   1.5544   1.1919   1.7910   15.871   4.6193   12.844   4.9380 3.026392 6.761802 
1 1 1   25   19   14 o   44.236   1.8158   19.808   1.1276   19.390   2.4054   20.177   2.1228   43.762   2.7483   44.710   2.3739 -0.9488068 3.631569 
1 1 1   25   19   15 o   19.697   3.1984   4.3015   0.8932   2.5098   2.1166   5.6095   1.5452   15.946   5.4829   23.447   3.2951 -7.501611 6.396843 
1 1 1   25   19   16 o   16.252   3.5749   2.7320   0.8845   2.1873   2.4269   3.0443   1.3916   15.685   5.8181   16.819   4.1558 -1.134032 7.149859 
1 1 1   25   19   17 o   70.337   1.5987   50.009   1.5878   48.243   3.0505   51.926   3.3116   69.062   2.2085   71.611   2.3122 -2.548996 3.197468 
1 1 1   25   19   18 o   13.131   3.9056   0.6236   1.1707   0.9400   1.8801   0.1014   3.1027   12.399   4.9756   13.863   6.0215 -1.464526 7.811188 
1 1 1   25   19   19 o   27.689   3.1158   8.3262   1.1573   6.6509   2.4054   9.8795   2.2303   24.517   5.0769   30.861   3.6134 -6.344200 6.231519 
1 1 1   25   19   20 o   8.9316   2.8449  -1.4395   0.7393  -2.9338   1.2134   0.8909   1.8924   5.5958   2.7822   12.267   4.9632 -6.671665 5.689792 
1 1 1   25   19   21 o   48.649   1.9589   25.319   1.2604   18.011   2.7648   31.442   2.3163   41.644   3.3195   55.653   2.0810 -14.00864 3.917884 
1 1 1   25   19   22 o   35.881   1.7839   13.339   0.8893   11.529   1.8739   14.973   1.6927   33.436   2.8022   38.325   2.2083 -4.888416 3.567775 
1 1 1   25   19   23 o   15.257   3.9666   2.3495   1.1353   1.8094   2.4914   2.8017   2.0859   14.573   5.7696   15.942   5.4449 -1.369292 7.933160 
1 1 1   25   19   24 o   20.064   3.4173   4.5696   1.0081   2.3531   1.8524   7.2161   2.2118   14.764   5.1242   25.365   4.5225 -10.60132 6.834529 
1 1 1   25   19   25 o   10.862   3.6959  -3.1875   1.3608  -5.1978   2.1228   0.4024   3.7908   7.1794   3.5848   14.545   6.4644 -7.365738 7.391783 
1 1 1   25   19   26 o   39.097   2.2055   16.062   1.2100   14.423   2.2088   18.048   2.6757   36.998   2.9849   41.195   3.2476 -4.196903 4.410982 
1 1 1   25   19   27 o   10.392   3.4790  -1.4663   1.1857  -0.4915   1.7234  -3.6157   3.8001   9.3984   4.2597   11.386   5.5018 -1.987489 6.958045 
1 1 1   25   19   28 o   27.812   3.2444   8.6912   1.1565   10.310   3.0536   7.7046   1.8616   28.982   5.4680   26.642   3.4938 2.339918 6.488856 
1 1 1   25   19   29 o   19.548   4.4863   5.2659   1.4107   5.6555   3.0351   4.9275   2.6358   20.015   6.5680   19.081   6.1132 0.9334049 8.972670 
1 1 1   25   19   30 o   28.324   4.2409   11.456   1.5466   8.2483   4.1994   13.326   2.4484   22.041   7.7090   34.607   3.5374 -12.56616 8.481840 
1 1 1   25   20    0 o  159.957   2.0158  258.216   4.5211  248.773   9.6461  266.545   8.5094  157.113   3.0698  162.801   2.6134 -5.688843 4.031587 
1 1 1   25   20    1 o   46.757   1.6294   21.831   1.0542   23.034   2.4361   20.914   1.8586   47.862   2.5449   45.652   2.0356 2.210419 3.258853 
1 1 1   25   20    2 o   48.178   1.4950   23.008   0.9923   25.556   2.3562   21.154   1.7142   50.433   2.3360   45.924   1.8663 4.509563 2.989985 
1 1 1   25   20    3 o   22.299   2.6071   5.4870   0.7430   3.0659   1.5821   7.6308   1.4008   17.053   4.5520   27.544   2.5429 -10.49088 5.214123 
1 1 1   25   20    4 o   25.844   2.1491   6.7100   0.7737   8.6507   1.6835   5.0596   1.4316   29.301   2.8727   22.388   3.1971 6.912609 4.298179 
1 1 1   25   20    5 o   59.376   1.4994   35.773   1.2347   31.768   2.6604   39.242   2.3040   56.211   2.3664   62.541   1.8420 -6.329937 2.998802 
1 1 1   25   20    6 o   52.744   1.5395   27.499   1.1094   31.012   2.7064   25.058   1.8801   55.520   2.4374   49.968   1.8813 5.551929 3.078942 
1 1 1   25   20    7 o   55.059   1.4313   30.481   1.1121   29.540   2.2825   31.374   2.1688   54.220   2.1048   55.898   1.9400 -1.678028 2.862509 
1 1 1   25   20    8 o   85.296   1.3881   73.420   1.6601   67.728   3.4775   78.619   3.1764   82.088   2.1182   88.505   1.7945 -6.417198 2.776121 
1 1 1   25   20    9 o   42.567   1.7396   18.192   1.0356   18.865   2.2917   17.636   1.8893   43.260   2.6488   41.873   2.2559 1.386650 3.479246 
1 1 1   25   20   10 o   73.467   1.5506   54.116   1.5926   56.313   3.5328   52.313   2.9000   74.785   2.3620   72.149   2.0097 2.636826 3.101261 
1 1 1   25   20   11 o   42.482   1.7052   17.704   0.9998   23.479   2.3992   13.578   1.7142   48.253   2.4861   36.712   2.3346 11.54003 3.410442 
1 1 1   25   20   12 o   50.249   1.7140   24.946   1.1949   31.012   2.8140   20.469   2.0767   55.429   2.5383   45.069   2.3039 10.36030 3.427997 
1 1 1   25   20   13 o   55.791   1.5950   31.469   1.2444   30.265   2.6849   32.508   2.3194   54.753   2.4518   56.828   2.0407 -2.074841 3.189962 
1 1 1   25   20   14 o   12.648   3.8684  -0.0333   1.2348   0.3318   2.0920  -0.5591   3.0136   12.083   5.0849   13.212   5.8312 -1.128384 7.736866 
1 1 1   25   20   15 o   34.457   2.4166   12.031   1.1430   17.068   2.5897   8.0517   2.0459   40.908   3.1653   28.006   3.6526 12.90152 4.833292 
1 1 1   25   20   16 o   60.179   1.4488   36.619   1.2296   38.203   2.3992   34.953   2.5221   61.544   1.9492   58.815   2.1441 2.728958 2.897694 
1 1 1   25   20   17 o   38.360   2.0288   15.084   1.0884   15.858   2.0459   14.205   2.3255   39.488   2.5906   37.233   3.1229 2.254940 4.057556 
1 1 1   25   20   18 o   16.903   3.7848   3.0795   1.0206   2.6081   2.0275   3.5574   2.0552   15.850   5.3681   17.956   5.3368 -2.105935 7.569581 
1 1 1   25   20   19 o   42.000   1.9022   18.050   1.1256   20.192   2.2886   15.977   2.2149   44.494   2.5719   39.506   2.8033 4.987778 3.804305 
1 1 1   25   20   20 o   38.667   2.2225   15.354   1.2015   19.221   2.6173   12.073   2.2211   43.186   3.0303   34.149   3.2520 9.036846 4.445043 
1 1 1   25   20   21 o   57.211   1.8803   33.335   1.4901   35.764   3.4437   31.482   2.6266   58.882   2.9242   55.539   2.3646 3.343159 3.760636 
1 1 1   25   20   22 f   14.232   3.3744   2.1035   0.8301   1.2872   1.8893   2.7433   1.4807   12.793   5.0371   15.672   4.4914 -2.879114 6.748702 
1 1 1   25   20   23 o   56.032   1.9364   32.607   1.5247   30.453   3.1672   34.606   2.9399   54.106   2.9268   57.958   2.5362 -3.851635 3.872840 
1 1 1   25   20   24 o   19.457   4.1147   4.5347   1.2545   3.4744   2.7034   5.4528   2.3409   17.423   6.1761   21.491   5.4388 -4.068110 8.229479 
1 1 1   25   20   25 f   25.728   2.7687   7.0828   0.9877   8.3650   2.3194   6.1317   1.7203   27.562   4.2075   23.893   3.6000 3.668516 5.537454 
1 1 1   25   20   26 o   9.4461   3.1452  -2.8573   1.1356  -5.6801   2.1842   0.1997   2.3654   7.0816   3.5498   11.811   5.1930 -4.729061 6.290355 
1 1 1   25   20   27 o   9.3971   2.9920  -2.0257   0.9423  -5.0074   1.7818   1.3210   1.9999   6.2410   3.1424   12.553   5.0926 -6.312269 5.984095 
1 1 1   25   20   28 o   13.133   3.5742   1.0720   0.9915  -0.9308   1.6620   4.0335   2.4576   8.6790   4.0212   17.586   5.9101 -8.907088 7.148398 
1 1 1   25   20   29 o   16.255   5.2442   2.1309   2.4420   6.0395   6.3867  -0.2888   3.9537   19.115   8.4562   13.395   6.2047 5.720204 10.48836 
1 1 1   25   21    0 o   37.145   1.7389   13.895   0.9098   12.242   1.7910   15.603   1.8493   34.886   2.5669   39.404   2.3467 -4.517490 3.477895 
1 1 1   25   21    1 o   78.941   1.4888   62.697   1.6207   61.551   3.6987   63.590   2.8846   78.256   2.3632   79.625   1.8114 -1.368874 2.977528 
1 1 1   25   21    2 o   40.933   1.5631   16.842   0.8919   16.718   1.9722   16.945   1.6282   40.777   2.4183   41.090   1.9812 -0.3127327 3.126242 
1 1 1   25   21    3 o   10.150   2.9971   0.2123   0.7156  -0.0307   1.5882   0.4116   1.3025   10.215   4.3694   10.085   4.1034 0.1295223 5.994149 
1 1 1   25   21    4 o   55.210   1.4571   30.653   1.1264   30.069   2.4361   31.156   2.0951   54.700   2.2268   55.720   1.8800 -1.019718 2.914287 
1 1 1   25   21    5 o   39.437   1.8580   15.986   1.0040   12.912   2.1504   18.678   1.8831   35.763   3.0064   43.110   2.1841 -7.346512 3.716032 
1 1 1   25   21    6 o   53.058   1.4585   28.513   1.0602   26.650   2.4207   29.964   1.8862   51.466   2.3518   54.649   1.7257 -3.183842 2.917038 
1 1 1   25   21    7 o   67.213   1.5613   45.503   1.4403   44.888   3.3362   45.969   2.5344   66.761   2.4986   67.665   1.8727 -0.9042816 3.122524 
1 1 1   25   21    8 o   28.763   2.1759   8.3097   0.8668   8.8197   1.9999   7.9196   1.5299   29.504   3.3892   28.022   2.7297 1.481817 4.351766 
1 1 1   25   21    9 f   12.537   3.7376   0.2771   1.1247   0.5376   2.0398  -0.0430   2.5068   12.357   5.0992   12.717   5.4661 -0.3595276 7.475273 
1 1 1   25   21   10 o   72.916   1.4377   53.706   1.4643   50.587   3.1488   56.417   2.7371   70.888   2.2210   74.943   1.8262 -4.054344 2.875325 
1 1 1   25   21   11 o   32.622   2.0616   10.443   0.9250   14.094   2.2518   7.8981   1.5698   37.298   3.0186   27.945   2.8087 9.353184 4.123185 
1 1 1   25   21   12 f   67.151   1.5700   45.452   1.4709   45.266   3.2440   45.607   2.6911   66.977   2.4218   67.325   1.9986 -0.3484039 3.139928 
1 1 1   25   21   13 o   45.601   1.8524   20.861   1.1836   23.596   2.6419   18.641   2.1443   48.260   2.7372   42.941   2.4967 5.318787 3.704832 
1 1 1   25   21   14 o   40.001   1.9656   16.169   1.1074   17.781   2.3808   14.767   2.0705   41.843   2.8449   38.159   2.7130 3.684013 3.931154 
1 1 1   25   21   15 o   11.916   3.6768  -0.3555   1.1663   0.5775   1.9292  -1.7818   2.9491   11.996   4.9553   11.836   5.4334 0.1603136 7.353634 
1 1 1   25   21   16 o   48.911   1.7106   24.240   1.1577   24.410   2.6358   24.106   2.0644   48.985   2.6904   48.838   2.1135 0.1468964 3.421281 
1 1 1   25   21   17 o   65.533   1.6297   43.679   1.4986   42.031   3.1826   45.146   2.8324   64.290   2.4752   66.777   2.1208 -2.487656 3.259490 
1 1 1   25   21   18 o   17.088   3.8882   2.8327   1.1622   4.2639   1.7326  -0.0829   3.5297   19.727   4.4909   14.449   6.3485 5.277263 7.776351 
1 1 1   25   21   19 o   27.754   2.5396   8.1473   0.9711   6.3068   1.9814   9.9164   1.9046   24.481   4.0469   31.027   3.0694 -6.545889 5.079243 
1 1 1   25   21   20 o   23.674   3.6612   6.3009   1.1915   7.2868   2.5190   5.4159   2.2610   25.495   5.1206   21.854   5.2342 3.640944 7.322399 
1 1 1   25   21   21 o   11.712   3.6855  -0.3132   1.1786   0.1290   1.9292  -1.0076   3.0290   11.078   4.7790   12.345   5.6118 -1.266980 7.370959 
1 1 1   25   21   22 o   53.115   1.8568   29.024   1.3804   29.546   3.0228   28.585   2.5405   53.429   2.8288   52.800   2.4058 0.6287384 3.713527 
1 1 1   25   21   23 o   11.917   3.4222  -0.3226   0.9572  -2.5221   1.5606   3.1672   2.4760   7.0784   3.4460   16.755   5.9136 -9.676523 6.844353 
1 1 1   25   21   24 o   13.888   4.2748   0.6113   1.5592   1.1674   2.6972  -0.1505   3.6956   13.795   5.7878   13.982   6.2926 -0.1876774 8.549635 
1 1 1   25   21   25 o   25.193   3.7020   7.5578   1.2695   7.4465   2.7156   7.6554   2.3839   24.708   5.6207   25.678   4.8195 -0.9705753 7.403996 
1 1 1   25   21   26 o   19.169   3.8365   4.5935   1.1161   5.4159   2.0490   3.6096   2.4515   21.290   4.9092   17.049   5.8969 4.240948 7.672946 
1 1 1   25   21   27 o   13.354   3.4069   1.4897   0.9639  -0.6451   2.1535   3.2195   1.7449   10.331   4.7058   16.377   4.9277 -6.045236 6.813753 
1 1 1   25   21   28 o   28.588   3.3627   9.7115   1.3224   8.8811   2.6726   10.525   2.6173   26.888   5.1538   30.287   4.3208 -3.399748 6.725439 
1 1 1   25   21   29 o   24.113   4.5525   8.6232   1.6664   6.2577   5.3330   9.6983   2.4238   19.163   8.0940   29.063   4.1699 -9.899845 9.104973 
1 1 1   25   22    0 o  101.228   1.5269  102.464   2.1627  108.405   4.8015   97.594   3.9352  103.853   2.3117   98.603   1.9955 5.250420 3.053842 
1 1 1   25   22    1 o   61.436   1.3830   38.002   1.1950   35.617   2.4791   40.222   2.3071   59.554   2.0814   63.318   1.8218 -3.764046 2.766067 
1 1 1   25   22    2 o   45.592   1.4496   20.886   0.9337   20.309   1.8954   21.446   1.8401   44.965   2.1076   46.218   1.9907 -1.252228 2.899158 
1 1 1   25   22    3 o   52.386   1.4299   27.895   1.0381   24.115   2.2149   31.230   1.9538   48.977   2.2612   55.795   1.7509 -6.817760 2.859802 
1 1 1   25   22    4 o   29.481   2.0082   8.7621   0.8246   8.8197   1.8371   8.7153   1.4961   29.543   3.1091   29.418   2.5427 0.1246929 4.016490 
1 1 1   25   22    5 o   64.184   1.4010   41.315   1.2680   36.649   2.4330   46.393   2.6481   60.400   2.0141   67.967   1.9480 -7.566978 2.802041 
1 1 1   25   22    6 o   19.256   2.8129   3.7307   0.6939   4.8200   1.8801   3.0935   1.0998   21.311   4.5453   17.201   3.3151 4.109314 5.625825 
1 1 1   25   22    7 o   48.704   1.4845   23.639   1.0086   26.004   2.2886   21.774   1.8033   50.846   2.2506   46.562   1.9364 4.283775 2.968955 
1 1 1   25   22    8 o   12.772   3.4683   0.9820   0.9201  -0.1321   2.1105   1.8432   1.6312   11.574   4.9958   13.971   4.8124 -2.396504 6.936649 
1 1 1   25   22    9 o  133.236   1.7026  179.161   3.1996  171.912   6.5710  186.040   6.2362  130.558   2.5165  135.914   2.2942 -5.356293 3.405286 
1 1 1   25   22   10 o   50.700   1.4947   25.272   1.0342   29.918   2.5590   22.121   1.7357   54.482   2.3484   46.918   1.8497 7.563953 2.989394 
1 1 1   25   22   11 o   42.647   1.7081   18.086   1.0004   20.278   2.4023   16.521   1.7142   44.786   2.6820   40.508   2.1158 4.277973 3.416115 
1 1 1   25   22   12 o   39.365   1.9613   15.826   1.0790   13.652   2.2180   17.885   2.1012   36.663   3.0248   42.067   2.4975 -5.404221 3.922625 
1 1 1   25   22   13 o   65.008   1.4940   42.665   1.3624   41.917   2.9215   43.318   2.5528   64.432   2.2671   65.583   1.9463 -1.150543 2.987906 
1 1 1   25   22   14 o   44.618   1.7346   20.643   1.0569   25.479   2.0398   15.443   2.1934   50.260   2.0292   38.975   2.8139 11.28514 3.469243 
1 1 1   25   22   15 o   39.372   2.0437   15.938   1.0968   14.881   2.5313   16.745   1.9354   38.090   3.3229   40.654   2.3803 -2.564598 4.087420 
1 1 1   25   22   16 o   67.648   1.4806   46.299   1.4162   45.472   2.8447   47.118   2.8201   67.036   2.1217   68.260   2.0657 -1.223801 2.961232 
1 1 1   25   22   17 o   23.936   2.6307   5.8997   0.8779   6.5280   1.9968   5.4067   1.5667   24.994   3.9945   22.877   3.4242 2.116673 5.261302 
1 1 1   25   22   18 o   49.294   1.6209   24.701   1.0836   24.619   2.5928   24.760   1.8616   49.096   2.6405   49.492   1.8807 -0.3962097 3.241810 
1 1 1   25   22   19 o   41.137   2.1930   17.669   1.2314   15.990   2.7924   18.994   2.2026   39.160   3.5654   43.113   2.5545 -3.952290 4.386061 
1 1 1   25   22   20 o   24.412   3.1605   6.7303   1.0449   3.1795   1.9907   10.654   2.1995   16.877   5.3013   31.947   3.4425 -15.06997 6.320931 
1 1 1   25   22   21 o   74.961   1.7271   57.664   1.8244   59.053   3.5144   56.165   3.7939   75.995   2.3122   73.926   2.5660 2.069565 3.454111 
1 1 1   25   22   22 o   21.329   3.4467   5.2636   1.0209   4.3438   2.1381   6.1041   1.9538   19.246   5.3594   23.413   4.3355 -4.166235 6.893476 
1 1 1   25   22   23 o   18.204   4.1620   3.8953   1.2396   3.2379   2.7218   4.4452   2.2764   17.040   6.1813   19.367   5.5749 -2.327032 8.323951 
1 1 1   25   22   24 o   12.973   3.2130   1.1081   0.8928  -1.2595   1.8248   3.3761   1.7480   8.9629   4.1761   16.983   4.8841 -8.020245 6.426028 
1 1 1   25   22   25 o   15.221   4.5398   1.5778   1.7157   2.7648   2.8140  -0.2765   4.3960   15.900   6.1736   14.541   6.6579 1.358779 9.079679 
1 1 1   25   22   26 o   15.597   3.9809   2.8665   1.1122   2.5498   2.8262   3.0720   1.8340   15.285   6.1143   15.909   5.0995 -0.6238441 7.961795 
1 1 1   25   22   27 o   30.417   3.1192   10.506   1.3304   12.693   2.8631   8.6077   2.4852   33.473   4.2767   27.360   4.5417 6.112896 6.238354 
1 1 1   25   22   28 o   13.446   3.8504   1.6599   1.0820   2.9798   2.7402   0.7987   1.7879   15.647   6.0888   11.245   4.7148 4.402954 7.700819 
1 1 1   25   22   29 o   26.453   5.0951   11.046   1.9619   10.611   5.3453   11.299   3.0996   23.208   8.6294   29.698   5.4197 -6.490223 10.19017 
1 1 1   25   23    0 o   18.699   3.1495   3.7571   0.8236   2.9368   1.8186   4.4360   1.5053   16.806   5.0255   20.591   3.7978 -3.784616 6.299067 
1 1 1   25   23    1 o   27.902   2.0425   7.8669   0.7917   7.7414   1.7664   7.9688   1.4346   27.673   3.1915   28.131   2.5499 -0.4582043 4.085050 
1 1 1   25   23    2 o   50.422   1.4758   25.546   1.0518   25.501   2.1412   25.590   2.0675   50.373   2.1253   50.470   2.0482 -0.9679794E-01 2.951622 
1 1 1   25   23    3 f   73.907   1.4162   54.826   1.4702   55.529   3.1642   54.215   2.7464   74.328   2.1285   73.486   1.8686 0.8424149 2.832364 
1 1 1   25   23    4 o   48.270   1.4303   23.423   0.9517   23.295   2.1842   23.522   1.6865   48.124   2.2694   48.416   1.7417 -0.2924042 2.860680 
1 1 1   25   23    5 o   16.402   3.0747   2.8223   0.7190   3.2348   1.5913   2.4822   1.3117   17.456   4.5225   15.348   4.1668 2.108272 6.149374 
1 1 1   25   23    6 o   11.071   3.3975  -0.0998   0.8936   0.3809   1.3425  -1.0568   2.6726   10.135   4.1518   12.006   5.3792 -1.871231 6.795037 
1 1 1   25   23    7 o   10.447   3.0414   0.3794   0.7177   0.2550   1.6128   0.4792   1.2933   10.726   4.4865   10.168   4.1075 0.5573568 6.082835 
1 1 1   25   23    8 o   82.730   1.5206   68.922   1.7761   67.289   3.6403   70.478   3.4683   81.754   2.2264   83.706   2.0717 -1.952400 3.041174 
1 1 1   25   23    9 o   30.290   2.5731   10.244   0.9369   4.8200   1.8862   15.597   1.8616   21.247   4.5699   39.334   2.3664 -18.08776 5.146270 
1 1 1   25   23   10 o   81.784   1.4202   67.748   1.6143   62.761   3.5144   71.986   2.9860   78.924   2.2264   84.644   1.7638 -5.719994 2.840438 
1 1 1   25   23   11 o   47.550   1.6292   22.780   1.0847   23.212   2.3747   22.416   1.9968   47.931   2.4771   47.168   2.1167 0.7633438 3.258321 
1 1 1   25   23   12 o   78.591   1.4463   62.084   1.6027   66.100   3.4038   58.509   3.0290   80.970   2.1019   76.212   1.9872 4.757973 2.892574 
1 1 1   25   23   13 o   26.836   2.4880   7.3894   0.9431   7.7629   1.8801   7.0134   1.8924   27.537   3.4137   26.136   3.6202 1.400961 4.975909 
1 1 1   25   23   14 o   14.367   3.8137   1.7448   1.0246   1.7664   2.4760   1.7295   1.7480   14.996   5.7975   13.738   4.9565 1.257750 7.627480 
1 1 1   25   23   15 o   14.445   3.7007   1.7547   0.9551   3.2102   2.3685   0.7711   1.6005   17.422   5.8020   11.468   4.5955 5.953982 7.401496 
1 1 1   25   23   16 o   48.132   1.7370   23.574   1.1807   22.951   2.4084   24.174   2.3163   47.481   2.5362   48.783   2.3741 -1.301819 3.474011 
1 1 1   25   23   17 o   48.905   1.8306   24.744   1.2384   19.467   2.5221   29.835   2.4330   43.588   2.8931   54.222   2.2436 -10.63332 3.661107 
1 1 1   25   23   18 o   24.567   3.3950   6.5997   1.1284   7.9042   2.5160   5.5388   2.0459   26.762   4.8817   22.373   4.7194 4.389038 6.789966 
1 1 1   25   23   19 o   35.045   2.1817   12.792   1.0681   10.767   2.1627   14.767   2.1105   32.178   3.3605   37.913   2.7833 -5.734638 4.363464 
1 1 1   25   23   20 o   11.597   3.6768  -0.4659   1.1754   0.1413   1.8463  -1.5299   3.2348   10.878   4.6838   12.315   5.6689 -1.436826 7.353526 
1 1 1   25   23   21 o   16.181   3.9462   2.8666   1.1043   3.3761   2.1873   2.3470   2.2303   17.187   5.5751   15.175   5.5865 2.011673 7.892428 
1 1 1   25   23   22 o   25.773   2.6857   7.0969   0.9567   7.1485   2.1750   7.0564   1.7080   25.650   4.2396   25.895   3.2980 -0.2443790 5.371359 
1 1 1   25   23   23 o   16.628   4.6624   2.7793   1.5942   2.5160   2.7494   3.1427   3.7939   15.771   6.1068   17.485   7.0468 -1.714401 9.324717 
1 1 1   25   23   24 o   11.898   3.5839   0.6690   0.9973   0.7619   2.6051   0.6113   1.6159   12.969   5.5732   10.827   4.5073 2.142047 7.167744 
1 1 1   25   23   25 o   21.808   3.7952   5.8287   1.1596   5.8675   2.1811   5.7846   2.4760   22.125   5.0400   21.491   5.6756 0.6335392 7.590450 
1 1 1   25   23   26 f   25.594   3.4574   7.7042   1.1948   7.7629   2.7279   7.6585   2.1258   24.959   5.6028   26.229   4.0525 -1.269838 6.914768 
1 1 1   25   23   27 o   18.795   4.3136   4.7395   1.3175   5.4528   2.7156   4.0673   2.5590   20.047   6.1709   17.542   6.0290 2.504551 8.627249 
1 1 1   25   23   28 o   13.055   3.9476  -0.2634   1.4614  -7.3544   5.3176   2.4238   2.0152   11.767   5.8470   14.343   5.3054 -2.575286 7.895244 
1 1 1   25   24    0 o   33.774   1.7570   11.421   0.8314   12.328   1.8432   10.675   1.5145   34.974   2.6351   32.573   2.3247 2.400562 3.513988 
1 1 1   25   24    1 o   37.073   1.6554   13.966   0.8326   12.985   1.9446   14.700   1.4561   35.885   2.7094   38.261   1.9029 -2.375660 3.310877 
1 1 1   25   24    2 o   28.778   1.7750   8.3535   0.7164   8.1715   1.5360   8.5125   1.3425   28.468   2.6978   29.088   2.3076 -0.6200962 3.550078 
1 1 1   25   24    3 o   70.972   1.4489   50.371   1.4480   45.294   2.7034   56.227   3.1181   67.145   2.0131   74.799   2.0843 -7.653847 2.897730 
1 1 1   25   24    4 o   19.311   2.8238   3.9526   0.7445   3.5420   1.5514   4.3315   1.4316   18.266   4.3108   20.355   3.6487 -2.088379 5.647655 
1 1 1   25   24    5 o   10.486   3.1267   0.0352   0.8125   0.6820   1.5421  -0.6851   1.7172   11.298   4.5178   9.6744   4.3237 1.624037 6.253389 
1 1 1   25   24    6 o   41.471   1.7616   17.270   1.0295   19.200   2.1995   15.572   1.9354   43.637   2.5203   39.305   2.4619 4.331013 3.523228 
1 1 1   25   24    7 f   29.010   2.1097   8.7451   0.8276   6.9673   1.8248   10.221   1.5145   26.176   3.4856   31.845   2.3779 -5.669006 4.219465 
1 1 1   25   24    8 o   77.405   1.4775   60.354   1.6142   58.466   3.3085   62.153   3.1519   76.203   2.1709   78.608   2.0048 -2.404953 2.954983 
1 1 1   25   24    9 o   66.463   1.5004   44.464   1.4087   45.048   2.9061   43.914   2.7341   66.876   2.1728   66.051   2.0697 0.8247604 3.000745 
1 1 1   25   24   10 o   42.007   1.7130   17.919   0.9977   16.917   2.2057   18.745   1.8217   40.880   2.6978   43.134   2.1117 -2.253452 3.425951 
1 1 1   25   24   11 o   35.322   1.9152   12.674   0.9531   11.357   1.8985   14.002   1.9139   33.451   2.8377   37.192   2.5730 -3.740307 3.830475 
1 1 1   25   24   12 o   14.764   3.6849   2.0698   0.9599   2.0490   2.0029   2.0890   1.8432   14.836   5.3104   14.693   5.1103 0.1429377 7.369866 
1 1 1   25   24   13 o   45.073   1.7667   20.515   1.1122   21.553   2.4822   19.673   2.0152   46.050   2.6951   44.095   2.2851 1.954254 3.533432 
1 1 1   25   24   14 o   77.490   1.4378   60.191   1.5527   65.378   3.5267   56.110   2.7740   80.387   2.1935   74.593   1.8594 5.793930 2.875606 
1 1 1   25   24   15 o   25.510   3.0060   6.7659   1.0415   8.9672   2.4484   5.1364   1.8125   29.243   4.1863   21.777   4.3149 7.466181 6.011923 
1 1 1   25   24   16 o   13.439   3.4617   1.6489   0.8600   1.9538   1.6988   1.3363   1.7418   14.057   4.9044   12.821   4.8868 1.236213 6.923472 
1 1 1   25   24   17 o   19.615   3.4602   4.0161   0.8561   5.3760   2.5682   3.3362   1.2841   21.666   5.8071   17.564   3.7643 4.102114 6.920429 
1 1 1   25   24   18 o   28.408   2.8148   8.4313   1.1212   9.7352   2.4945   7.3667   2.0367   30.337   4.1113   26.480   3.8458 3.856524 5.629664 
1 1 1   25   24   19 o   28.853   2.6106   8.8566   1.0442   10.316   2.0244   7.3021   2.1565   31.510   3.2124   26.197   4.1160 5.312740 5.221230 
1 1 1   25   24   20 f   10.420   3.2708  -0.4702   0.9709  -1.6251   2.3531   0.3410   1.6527   10.190   4.7456   10.650   4.5024 -0.4599752 6.541589 
1 1 1   25   24   21 o   62.018   1.7108   39.380   1.4916   41.847   3.2348   37.269   2.7679   63.730   2.5379   60.305   2.2949 3.424259 3.421616 
1 1 1   25   24   22 o   20.303   3.8889   4.8265   1.1040   4.9797   2.8170   4.7278   1.8155   20.187   6.2995   20.419   4.5619 -0.2319527 7.777866 
1 1 1   25   24   23 o   42.868   2.2656   19.425   1.3715   21.071   2.8170   17.864   2.6726   44.674   3.1529   41.063   3.2543 3.611019 4.531141 
1 1 1   25   24   24 o   11.664   3.8559  -1.3291   1.4814  -1.1213   2.4330  -1.6527   3.7878   10.598   4.8932   12.730   5.9606 -2.131584 7.711867 
1 1 1   25   24   25 o   24.104   3.5415   7.0221   1.1663   6.5679   2.4054   7.4496   2.2641   23.059   5.3201   25.149   4.6761 -2.089571 7.083072 
1 1 1   25   24   26 o   12.438   3.4051   1.4131   0.8753   1.9845   1.6620   0.7772   1.8493   13.432   4.8343   11.443   4.7965 1.988957 6.810114 
1 1 1   25   24   27 o   14.360   4.4200   1.6049   1.6176   1.0813   2.7587   2.3470   3.9107   13.145   5.6933   15.574   6.7624 -2.429045 8.839903 
1 1 1   25   24   28 f   13.180   4.3767  -0.4380   1.7542   3.4376   4.9551  -2.5620   2.7156   16.606   7.3850   9.7544   4.6991 6.851202 8.753304 
1 1 1   25   25    0 o   80.940   1.4410   65.882   1.6394   64.908   3.4836   66.748   3.0966   80.349   2.1678   81.531   1.8990 -1.181839 2.881952 
1 1 1   25   25    1 o   81.767   1.4981   67.308   1.7205   65.603   3.6557   68.825   3.2502   80.756   2.2634   82.777   1.9632 -2.020088 2.996197 
1 1 1   25   25    2 o   13.541   2.9570   1.7481   0.6719   2.8477   1.3609   0.6758   1.3271   16.394   4.1458   10.688   4.2175 5.705160 5.913979 
1 1 1   25   25    3 o   19.360   2.8223   4.1464   0.7363   2.4545   1.6988   5.4405   1.2995   15.507   4.9017   23.213   2.7989 -7.706778 5.644525 
1 1 1   25   25    4 o   43.878   1.4788   19.600   0.9017   16.140   1.8555   22.871   1.7541   40.036   2.3173   47.719   1.8379 -7.683422 2.957674 
1 1 1   25   25    5 o   81.169   1.3915   65.745   1.5717   70.926   3.5850   61.701   2.7986   83.957   2.1350   78.380   1.7853 5.577377 2.783077 
1 1 1   25   25    6 o   34.274   1.7685   11.830   0.8317   16.613   1.8401   7.8858   1.5176   40.612   2.2655   27.936   2.7162 12.67602 3.536952 
1 1 1   25   25    7 o   81.370   1.7095   67.209   1.9344   62.389   4.2056   71.313   3.5819   78.573   2.6762   84.166   2.1279 -5.593834 3.419084 
1 1 1   25   25    8 o  100.666   1.7419  102.315   2.4786  103.345   4.8906  101.256   5.0258  101.198   2.4164  100.134   2.5095 1.063599 3.483752 
1 1 1   25   25    9 o   37.250   1.8202   14.036   0.9584   13.486   1.9077   14.592   1.9261   36.510   2.6126   37.990   2.5350 -1.480373 3.640323 
1 1 1   25   25   10 o   36.534   1.8201   13.551   0.9341   12.850   1.9599   14.190   1.7848   35.597   2.7530   37.472   2.3816 -1.874832 3.640148 
1 1 1   25   25   11 o   39.101   1.8564   15.615   1.0154   13.538   2.0828   17.590   1.9814   36.498   2.8534   41.705   2.3755 -5.207760 3.712780 
1 1 1   25   25   12 o   10.815   3.3112  -0.3076   0.9620  -1.4807   2.2026   0.6021   1.7080   10.161   4.6776   11.468   4.6880 -1.307103 6.622493 
1 1 1   25   25   13 o   26.820   2.9422   7.6281   1.0771   6.8966   2.2487   8.3005   2.0675   25.277   4.6198   28.362   3.6447 -3.085234 5.884451 
1 1 1   25   25   14 o   49.856   1.7846   25.148   1.2518   28.173   2.7156   22.561   2.3224   52.602   2.5813   47.109   2.4649 5.493214 3.569181 
1 1 1   25   25   15 o   38.453   1.9215   15.071   1.0407   15.557   2.2149   14.641   1.9630   39.000   2.8397   37.906   2.5893 1.093575 3.842947 
1 1 1   25   25   16 o   51.752   1.7660   27.184   1.2761   28.530   2.8508   26.094   2.3101   52.826   2.6983   50.679   2.2792 2.146538 3.532093 
1 1 1   25   25   17 o   13.481   3.7237   1.4150   1.0281   1.6558   2.1228   1.1889   1.9937   13.998   5.3774   12.964   5.1523 1.033482 7.447362 
1 1 1   25   25   18 o   13.960   3.4205   1.7822   0.8544   0.6267   1.5299   3.2440   1.9354   10.891   4.4418   17.029   5.2029 -6.138346 6.841052 
1 1 1   25   25   19 o   18.770   3.9312   3.9399   1.1485   5.9290   2.5743   2.3378   2.0736   22.477   5.7127   15.064   5.4021 7.412689 7.862438 
1 1 1   25   25   20 o   38.954   2.2898   15.864   1.2387   16.082   2.7863   15.689   2.2303   39.006   3.5716   38.901   2.8666 0.1049004 4.579686 
1 1 1   25   25   21 o   15.778   3.8603   2.5108   1.1013   0.9308   2.0183   4.4083   2.4238   12.351   5.0803   19.205   5.8136 -6.853797 7.720587 
1 1 1   25   25   22 o   42.509   2.2331   18.926   1.3242   19.873   2.9645   18.162   2.3931   43.282   3.4246   41.736   2.8669 1.545834 4.466209 
1 1 1   25   25   23 o   20.267   3.8060   4.9720   1.1064   5.2992   2.3409   4.6787   2.0982   20.817   5.5282   19.718   5.2326 1.098808 7.611912 
1 1 1   25   25   24 o   18.267   3.5712   4.0186   0.9496   4.3069   2.0214   3.7632   1.7910   18.801   5.2029   17.733   4.8931 1.068298 7.142361 
1 1 1   25   25   25 o   12.553   3.9983  -0.2035   1.4877   0.8356   2.3931  -1.9108   3.9322   12.514   5.3586   12.592   5.9355 -0.7725811E-01 7.996548 
1 1 1   25   25   26 o   16.422   4.1583   3.3748   1.2364   2.4023   2.3194   4.4851   2.6481   14.561   5.6149   18.284   6.1349 -3.722259 8.316502 
1 1 1   25   25   27 o   33.670   2.4633   12.553   1.1506   11.204   2.4545   13.744   2.1658   31.581   3.8861   35.758   3.0283 -4.177193 4.926684 
1 1 1   25   26    0 o   17.890   2.9816   3.3818   0.7052   3.3024   1.8340   3.4314   1.1459   17.650   4.9796   18.129   3.2806 -0.4797573 5.963122 
1 1 1   25   26    1 o   74.661   1.4647   56.128   1.5356   54.887   3.2717   57.225   2.8938   73.853   2.2150   75.469   1.9172 -1.615761 2.929483 
1 1 1   25   26    2 o   21.873   2.7406   5.0146   0.7795   4.7155   1.9016   5.2224   1.3210   21.020   4.6472   22.725   2.9063 -1.705326 5.481137 
1 1 1   25   26    3 o   31.620   1.8843   10.037   0.8368   11.944   1.8125   8.4019   1.5544   34.397   2.6347   28.843   2.6947 5.553843 3.768652 
1 1 1   25   26    4 o   80.690   1.4643   65.397   1.6643   67.562   3.5420   63.477   3.1396   81.926   2.1617   79.453   1.9757 2.472885 2.928571 
1 1 1   25   26    5 o   37.144   1.6466   14.093   0.8272   12.764   1.9261   15.093   1.4500   35.537   2.7100   38.751   1.8709 -3.213375 3.293114 
1 1 1   25   26    6 o   27.003   2.0570   7.3462   0.7786   7.9012   1.7203   6.8874   1.4223   27.909   3.0820   26.097   2.7251 1.811388 4.113987 
1 1 1   25   26    7 o   59.047   1.6207   35.230   1.3243   34.578   2.9891   35.749   2.3777   58.495   2.5549   59.599   1.9948 -1.103436 3.241433 
1 1 1   25   26    8 o   23.816   2.7346   6.1167   0.8463   10.534   1.8801   2.5006   1.5391   32.215   2.9180   15.418   4.6257 16.79719 5.469185 
1 1 1   25   26    9 o   34.423   1.8798   12.025   0.9078   11.747   1.9415   12.270   1.7050   34.015   2.8539   34.832   2.4474 -0.8175201 3.759607 
1 1 1   25   26   10 o   23.248   2.7347   5.8571   0.7630   4.9705   2.0552   6.3805   1.2134   21.384   4.9069   25.112   2.4161 -3.728081 5.469446 
1 1 1   25   26   11 o   49.019   1.8770   25.092   1.2415   19.701   2.7310   29.586   2.2764   43.912   3.1097   54.126   2.1028 -10.21384 3.753915 
1 1 1   25   26   12 o   32.313   2.3881   10.663   1.0827   11.637   2.3869   9.8550   1.9814   33.610   3.5509   31.017   3.1941 2.593269 4.776144 
1 1 1   25   26   13 o   21.766   3.4219   5.2598   1.0520   3.6587   2.2548   6.6601   1.9722   18.238   5.6249   25.294   3.8986 -7.055649 6.843893 
1 1 1   25   26   14 o   25.390   2.6884   6.6722   0.9605   7.5418   2.0797   5.9259   1.7848   26.902   3.8655   23.878   3.7375 3.024000 5.376831 
1 1 1   25   26   15 o   14.453   3.3222   2.1652   0.7568   2.2886   1.8493   2.0797   1.2810   14.952   5.1266   13.955   4.2269 0.9974852 6.644459 
1 1 1   25   26   16 o   36.563   2.3519   13.777   1.1986   14.666   2.7034   13.068   2.1535   37.506   3.6039   35.620   3.0228 1.885113 4.703807 
1 1 1   25   26   17 o   16.888   3.9994   2.7317   1.1926   5.3146   2.7371   0.7373   2.1135   21.323   6.1051   12.453   5.1679 8.869697 7.998722 
1 1 1   25   26   18 o   26.509   2.7707   7.5466   1.0041   9.0655   2.0797   6.1286   1.9415   29.392   3.5379   23.626   4.2650 5.766554 5.541398 
1 1 1   25   26   19 o   24.417   3.5662   7.1701   1.2063   3.8246   2.6757   9.9164   2.1965   18.186   6.1668   30.649   3.5833 -12.46234 7.132319 
1 1 1   25   26   20 o   18.510   3.4404   3.9471   0.9746   5.7354   1.9446   2.1504   1.9538   22.589   4.4631   14.431   5.2369 8.157829 6.880734 
1 1 1   25   26   21 o   13.751   3.6974   1.7529   0.9586   2.2794   2.3439   1.3885   1.6220   15.068   5.6905   12.434   4.7226 2.634102 7.394894 
1 1 1   25   26   22 o   22.879   3.5560   6.1803   1.1160   6.5556   2.0982   5.7539   2.3839   23.952   4.5446   21.805   5.4706 2.146303 7.112048 
1 1 1   25   26   23 o   11.667   3.6127   0.1887   1.1432  -0.2673   2.4330   0.5929   2.1565   11.429   5.1262   11.905   5.0919 -0.4755802 7.225327 
1 1 1   25   26   24 o   12.752   4.0033   0.1187   1.4359   1.3363   2.2149  -2.1258   4.0827   12.889   5.3152   12.615   5.9877 0.2735014 8.006514 
1 1 1   25   26   25 o   13.753   3.9476   1.7370   1.1997   1.5145   2.5252   1.9384   2.2856   13.578   5.6425   13.928   5.5225 -0.3503008 7.895294 
1 1 1   25   26   26 o   16.421   4.5782   2.8789   1.7517   4.8476   2.8631  -0.2243   4.5128   18.741   6.3791   14.100   6.5687 4.641175 9.156500 
1 1 1   25   26   27 o   20.320   3.7105   5.4409   1.4223  -0.1567   4.0458   8.4756   2.1934   13.401   6.2339   27.239   4.0263 -13.83793 7.421077 
1 1 1   25   27    0 o   84.125   1.4495   71.541   1.7091   65.768   3.5819   76.809   3.2686   80.822   2.2159   87.429   1.8693 -6.606445 2.899083 
1 1 1   25   27    1 o   50.412   1.5214   25.182   1.0649   29.421   2.4883   22.011   1.8616   54.039   2.3023   46.785   1.9895 7.253696 3.042871 
1 1 1   25   27    2 o   19.451   3.1132   4.0374   0.8381   3.2901   1.9415   4.6049   1.4746   17.626   5.1730   21.276   3.4653 -3.650595 6.226362 
1 1 1   25   27    3 o   34.844   1.8521   12.271   0.8949   12.199   2.0152   12.328   1.6097   34.713   2.9027   34.975   2.3012 -0.2625923 3.704244 
1 1 1   25   27    4 o   59.833   1.4456   35.185   1.1534   40.397   2.9921   31.915   1.8770   63.291   2.3638   56.375   1.6647 6.916100 2.891151 
1 1 1   25   27    5 o   62.050   1.5058   38.314   1.2968   43.051   3.0136   34.735   2.2764   65.338   2.3062   58.762   1.9369 6.576225 3.011679 
1 1 1   25   27    6 o   55.777   1.5309   31.402   1.2034   30.397   2.4975   32.336   2.3224   54.893   2.2749   56.662   2.0494 -1.769844 3.061890 
1 1 1   25   27    7 o   71.821   1.5021   52.395   1.5020   47.730   3.2256   56.460   2.8109   68.743   2.3461   74.900   1.8764 -6.157463 3.004222 
1 1 1   25   27    8 o   68.693   1.6464   47.621   1.5900   48.593   3.4130   46.774   2.9768   69.307   2.4622   68.080   2.1862 1.226418 3.292743 
1 1 1   25   27    9 o   61.614   1.5985   38.150   1.3750   40.707   3.0874   36.096   2.4791   63.413   2.4343   59.814   2.0723 3.599377 3.196948 
1 1 1   25   27   10 o   22.570   2.7261   5.3535   0.8326   5.2500   1.8586   5.4374   1.5084   22.100   4.3602   23.040   3.2733 -0.9406700 5.452106 
1 1 1   25   27   11 o   12.457   3.6690   0.5058   1.0644   1.2165   2.3562  -0.0799   1.9415   13.891   5.5719   11.022   4.7750 2.869014 7.338058 
1 1 1   25   27   12 o   15.805   3.6369   2.5801   0.9535   1.7203   2.3071   3.1857   1.6251   14.544   5.6018   17.066   4.6398 -2.522121 7.273785 
1 1 1   25   27   13 o   23.839   3.1087   6.4292   0.9514   4.4452   2.2364   7.8981   1.6558   19.919   5.4553   27.758   2.9826 -7.838947 6.217431 
1 1 1   25   27   14 o   17.372   3.5088   3.3003   0.9137   4.1687   1.9292   2.5190   1.7357   19.358   4.9605   15.386   4.9639 3.971784 7.017601 
1 1 1   25   27   15 o   42.604   1.9187   18.473   1.1494   20.647   2.5068   16.632   2.1228   44.876   2.7930   40.332   2.6316 4.543243 3.837439 
1 1 1   25   27   16 o   16.588   3.8418   2.9500   1.0768   1.9415   2.2886   3.8461   2.0337   14.725   5.6048   18.450   5.2560 -3.725231 7.683654 
1 1 1   25   27   17 o   33.475   2.3457   11.662   1.1091   12.482   2.3009   10.899   2.1412   34.606   3.3245   32.344   3.3100 2.261780 4.691341 
1 1 1   25   27   18 o   12.489   3.1532   0.4907   0.8551  -1.8801   1.5360   3.4683   1.9292   7.5524   3.6128   17.425   5.1690 -9.872501 6.306410 
1 1 1   25   27   19 o   13.312   3.8030   1.1914   1.1180   2.1565   2.4054   0.3533   2.0890   14.958   5.7306   11.666   5.0013 3.291494 7.606072 
1 1 1   25   27   20 o   25.810   2.7911   7.0612   1.0026   8.1439   2.3132   6.2331   1.7695   27.407   4.2202   24.213   3.6539 3.193214 5.582177 
1 1 1   25   27   21 o   15.761   4.0597   2.7375   1.1802   2.3992   2.3962   3.0659   2.3255   15.185   5.7480   16.337   5.7345 -1.151758 8.119405 
1 1 1   25   27   22 o   50.422   2.0317   26.677   1.4462   29.076   2.9583   24.382   2.8293   52.694   2.8071   48.150   2.9380 4.543888 4.063459 
1 1 1   25   27   23 o   25.439   3.4851   7.9950   1.0918   6.0457   2.8754   9.1883   1.7603   21.433   6.2969   29.445   2.9890 -8.011936 6.970296 
1 1 1   25   27   24 o   10.903   3.7208  -1.5709   1.2311  -2.0490   1.7541  -0.4454   4.1288   7.9522   3.8176   13.853   6.3877 -5.901277 7.441591 
1 1 1   25   27   25 o   25.115   3.5828   7.8202   1.2364   9.6307   2.3685   5.8429   2.5866   29.215   4.0536   21.016   5.9087 8.198843 7.165543 
1 1 1   25   27   26 o   15.976   4.0800   2.9486   1.3285   0.6513   2.9000   4.8906   2.4515   12.819   5.6809   19.134   5.8576 -6.315505 8.159944 
1 1 1   25   28    0 o   21.557   2.8051   5.6965   0.7155   2.3593   1.9139   7.6892   1.1428   15.473   5.2155   27.642   2.0672 -12.16901 5.610223 
1 1 1   25   28    1 o   10.679   3.3662  -0.8512   1.0300   0.0922   2.2518  -1.6466   1.8985   12.202   5.2104   9.1559   4.2635 3.045674 6.732465 
1 1 1   25   28    2 o   32.054   1.8161   10.316   0.7457   10.632   2.0183   10.131   1.1827   32.363   3.1182   31.744   1.8629 0.6188869 3.632282 
1 1 1   25   28    3 o   49.460   1.5273   24.171   1.0290   27.746   2.5405   21.737   1.7295   52.426   2.4230   46.493   1.8600 5.932823 3.054548 
1 1 1   25   28    4 o   35.288   1.7364   12.115   0.8218   15.246   2.1504   10.178   1.3302   38.793   2.7716   31.784   2.0925 7.009346 3.472848 
1 1 1   25   28    5 o   97.944   1.5817   96.998   2.1534   94.863   4.7831   98.746   3.9168   96.866   2.4689   99.022   1.9777 -2.155830 3.163380 
1 1 1   25   28    6 o   15.758   3.5725   2.5280   0.8719   2.7771   2.1596   2.3593   1.4623   16.536   5.5403   14.979   4.5118 1.557366 7.144982 
1 1 1   25   28    7 o   11.724   3.3084   0.3884   0.9061   1.6835   1.6589  -1.1704   1.9968   13.538   4.8341   9.9089   4.5182 3.629231 6.616853 
1 1 1   25   28    8 o   49.323   1.7069   24.796   1.1455   23.568   2.6757   25.716   2.0029   48.149   2.7786   50.497   1.9832 -2.348591 3.413758 
1 1 1   25   28    9 o   17.802   3.1597   3.4031   0.7943   4.2424   1.7388   2.6972   1.4623   19.777   4.4965   15.828   4.4402 3.948040 6.319322 
1 1 1   25   28   10 o   43.157   1.7330   19.006   1.0437   17.612   2.2364   20.226   1.9569   41.601   2.6879   44.713   2.1883 -3.111713 3.466047 
1 1 1   25   28   11 o   33.725   2.2296   11.896   0.9998   10.525   2.3869   12.884   1.7203   31.838   3.7485   35.613   2.4153 -3.774084 4.459286 
1 1 1   25   28   12 f   10.857   3.3012  -0.0312   0.9216  -0.8509   2.1504   0.5837   1.6128   10.594   4.7822   11.120   4.5522 -0.5259142 6.602428 
1 1 1   25   28   13 o   15.654   3.4715   2.5726   0.8205   2.2794   2.2825   2.7371   1.2810   15.443   5.6548   15.865   4.0284 -0.4218035 6.942946 
1 1 1   25   28   14 o   15.792   3.5625   2.6813   0.8872   2.9061   1.9722   2.4975   1.6128   16.370   5.2923   15.215   4.7703 1.154960 7.124904 
1 1 1   25   28   15 o   17.668   3.7428   3.4575   1.0681   2.0367   2.3562   4.6356   1.9538   14.992   5.6926   20.345   4.8611 -5.353039 7.485680 
1 1 1   25   28   16 o   22.118   3.5078   5.4708   1.0595   6.1839   2.3685   4.8937   1.9169   23.324   5.2102   20.913   4.6982 2.410549 7.015654 
1 1 1   25   28   17 o   51.877   1.8686   27.800   1.3630   24.902   2.7587   30.631   2.6941   49.098   2.8093   54.655   2.4647 -5.557442 3.737231 
1 1 1   25   28   18 o   11.214   3.1800   0.3253   0.8662  -1.5913   2.0459   1.7326   1.5022   9.3676   4.3852   13.060   4.6065 -3.692064 6.360021 
1 1 1   25   28   19 o   18.514   4.2765   3.3173   1.6273   6.5925   2.7003  -1.6497   4.0950   23.450   5.7856   13.579   6.2993 9.871525 8.553006 
1 1 1   25   28   20 o   28.117   3.0523   8.8730   1.1415   6.1440   2.2333   11.726   2.3347   23.020   4.9913   33.215   3.5146 -10.19463 6.104527 
1 1 1   25   28   21 o   37.583   2.6111   15.251   1.3763   15.246   2.9614   15.256   2.5713   37.366   3.9627   37.799   3.4012 -0.4326630 5.222169 
1 1 1   25   28   22 o   26.015   3.0701   7.5842   1.0889   9.7905   2.3992   5.7508   1.9937   29.809   4.0243   22.221   4.6376 7.587765 6.140233 
1 1 1   25   28   23 o   18.599   3.5781   4.1929   1.1951   0.5222   2.7556   7.0042   2.1105   12.680   5.5888   24.517   4.4696 -11.83790 7.156272 
1 1 1   25   28   24 o   11.882   3.7395   0.1626   1.2547  -0.0768   2.8047   0.3564   2.2702   12.121   5.4670   11.643   5.1035 0.4784136 7.478921 
1 1 1   25   28   25 o   16.214   3.1978   1.4558   1.0524  -2.9676   1.7756   7.8920   2.5835   7.2865   3.5748   25.142   5.3033 -17.85501 6.395645 
1 1 1   25   28   26 o   13.823   4.2869   1.5089   1.4482   1.6097   4.3837   1.4592   2.1627   14.939   6.7802   12.707   5.2477 2.231240 8.573724 
1 1 1   25   29    0 o   46.637   1.4257   21.576   0.9097   24.103   2.2057   19.802   1.5483   48.887   2.2559   44.387   1.7441 4.500362 2.851477 
1 1 1   25   29    1 o   33.256   1.7725   10.882   0.8008   13.099   2.0122   9.4157   1.3302   35.951   2.7984   30.561   2.1763 5.390608 3.545052 
1 1 1   25   29    2 o   53.599   1.5158   29.611   1.0953   24.978   2.4975   33.230   1.9507   49.700   2.5126   57.499   1.6963 -7.798042 3.031599 
1 1 1   25   29    3 o   17.028   3.1950   2.9706   0.7736   4.4943   1.8924   1.9169   1.3087   20.402   4.7265   13.653   4.3003 6.748375 6.390020 
1 1 1   25   29    4 o   16.222   3.5140   2.6846   0.8531   3.5942   2.1043   2.0644   1.4346   18.274   5.3926   14.170   4.5070 4.103813 7.028087 
1 1 1   25   29    5 o   81.663   1.5860   66.527   1.7426   71.934   4.3592   62.927   2.9030   84.261   2.5867   79.065   1.8359 5.196320 3.171975 
1 1 1   25   29    6 o   46.422   1.6448   21.673   1.0666   23.144   2.3900   20.487   1.9261   47.796   2.5002   45.047   2.1379 2.748989 3.289640 
1 1 1   25   29    7 o   50.833   1.6788   26.262   1.1335   25.685   2.8201   26.650   1.8954   50.238   2.8067   51.428   1.8428 -1.189579 3.357637 
1 1 1   25   29    8 o   46.557   1.7379   22.010   1.1410   21.255   2.3531   22.720   2.2149   45.750   2.5718   47.363   2.3382 -1.613487 3.475799 
1 1 1   25   29    9 o   42.897   1.6834   18.636   1.0167   19.188   2.1688   18.149   1.9139   43.464   2.4950   42.330   2.2606 1.133709 3.366820 
1 1 1   25   29   10 o   29.699   2.3041   9.2919   0.8992   8.0179   2.1750   10.190   1.5329   27.732   3.9214   31.666   2.4205 -3.933674 4.608240 
1 1 1   25   29   11 o   50.280   1.7253   26.151   1.1583   23.270   2.7525   28.244   1.9999   47.682   2.8863   52.879   1.8910 -5.196838 3.450608 
1 1 1   25   29   12 o   44.285   1.7867   19.703   1.0863   22.057   2.6081   18.023   1.8616   46.422   2.8092   42.148   2.2084 4.273067 3.573320 
1 1 1   25   29   13 f   15.864   3.4824   2.5173   0.9838   0.2642   2.4576   4.0212   1.6404   12.604   5.4147   19.125   4.3807 -6.521292 6.964869 
1 1 1   25   29   14 o   20.150   3.2249   4.5291   0.8987   3.9107   1.8893   5.0903   1.7142   18.661   4.9713   21.640   4.1093 -2.978407 6.449842 
1 1 1   25   29   15 o   65.329   1.7344   43.436   1.5726   45.410   3.5850   41.893   2.8017   66.498   2.6956   64.160   2.1833 2.337364 3.468879 
1 1 1   25   29   16 o   30.575   2.6091   9.8831   1.1167   9.7198   2.4115   10.024   2.0797   30.201   3.9925   30.949   3.3599 -0.7482948 5.218139 
1 1 1   25   29   17 o   18.934   3.5769   4.0890   0.9660   4.7585   2.1688   3.5512   1.7418   20.219   5.2991   17.649   4.8060 2.570072 7.153876 
1 1 1   25   29   18 o   16.261   4.2323   2.2752   1.4595   4.3039   2.3992  -0.8755   3.7263   18.982   5.7916   13.539   6.1731 5.443548 8.464625 
1 1 1   25   29   19 o   18.884   3.1474   4.1581   0.9213   1.5882   2.0675   6.2239   1.6620   13.504   5.2817   24.265   3.4247 -10.76100 6.294827 
1 1 1   25   29   20 o   34.100   2.5190   12.547   1.1388   11.981   2.7924   12.936   1.9231   32.972   4.2346   35.228   2.7295 -2.255970 5.038014 
1 1 1   25   29   21 o   23.172   3.6772   6.4054   1.1703   5.9505   2.1903   6.9274   2.5129   22.399   5.0152   23.945   5.3790 -1.546202 7.354318 
1 1 1   25   29   22 o   12.753   3.7954   0.6107   1.2556  -1.3578   2.6051   2.4422   2.4238   10.634   4.9683   14.873   5.7389 -4.238416 7.590738 
1 1 1   25   29   23 o   14.545   3.8364   2.2647   1.0895   3.1396   2.1443   1.3609   2.2149   16.098   5.5202   12.991   5.3292 3.106795 7.672842 
1 1 1   25   29   24 o   14.356   4.0020   2.1296   1.2377   1.1059   2.7955   2.9430   2.2211   13.234   5.7315   15.477   5.5868 -2.242747 8.003919 
1 1 1   25   29   25 o   13.849   3.6276   2.1047   0.9694   3.1642   2.0337   1.1397   1.8524   15.833   5.3763   11.866   4.8716 3.966709 7.255115 
1 1 1   25   30    0 o   18.216   2.8099   3.2503   0.6471   5.0749   1.8708   2.2856   0.9892   21.761   4.4522   14.672   3.4292 7.089375 5.619780 
1 1 1   25   30    1 f   11.435   3.6142  -0.5629   1.0976  -0.4209   1.7418  -0.8049   2.9676   10.038   4.4315   12.832   5.7106 -2.793665 7.228359 
1 1 1   25   30    2 f   53.558   1.5377   28.956   1.1370   28.889   2.5989   29.009   2.0214   53.442   2.4315   53.675   1.8830 -0.2330742 3.075375 
1 1 1   25   30    3 o   16.013   3.6558   2.2930   1.0758   3.9322   1.7234  -0.4301   2.8631   19.065   4.5720   12.961   5.7059 6.104230 7.311634 
1 1 1   25   30    4 o   59.377   1.3915   34.564   1.0859   40.142   2.9092   31.242   1.7326   63.002   2.3088   55.752   1.5539 7.249958 2.782989 
1 1 1   25   30    5 o   16.277   3.3950   2.7622   0.7952   3.3393   2.0490   2.3962   1.2995   17.592   5.3493   14.962   4.1820 2.629974 6.789998 
1 1 1   25   30    6 o   28.006   2.4133   7.8798   0.8774   8.8289   2.3747   7.3236   1.3916   29.158   4.0721   26.854   2.5911 2.303823 4.826574 
1 1 1   25   30    7 o   15.086   3.4629   2.3161   0.8116   2.2548   2.1535   2.3531   1.3025   15.357   5.5054   14.814   4.2020 0.5430326 6.925723 
1 1 1   25   30    8 o   16.506   3.3790   2.9554   0.8448   2.1903   2.0613   3.4867   1.4316   15.065   5.3877   17.948   4.0795 -2.882869 6.757954 
1 1 1   25   30    9 o   24.801   2.6339   6.5117   0.8765   8.7030   1.8586   4.5558   1.6589   29.088   3.1947   20.513   4.1884 8.575090 5.267705 
1 1 1   25   30   10 o   20.488   3.0337   4.5430   0.8501   5.3084   1.8094   3.8646   1.6036   22.162   4.2337   18.813   4.3461 3.348425 6.067362 
1 1 1   25   30   11 o   22.711   3.1951   5.4351   0.9572   7.3144   2.4023   4.1902   1.5913   25.805   4.8335   19.617   4.1800 6.187899 6.390194 
1 1 1   25   30   12 o   17.692   3.8149   3.3283   1.0174   4.9029   2.5098   2.2548   1.7111   20.684   5.8219   14.700   4.9315 5.983966 7.629854 
1 1 1   25   30   13 o   40.552   2.1364   17.186   1.1522   15.735   2.7832   18.211   1.9661   38.820   3.5848   42.283   2.3249 -3.463814 4.272707 
1 1 1   25   30   14 o   19.839   3.3209   4.4178   0.9174   4.1318   1.9231   4.6787   1.7541   19.115   4.9808   20.564   4.3937 -1.449076 6.641729 
1 1 1   25   30   15 o   21.410   3.7793   5.2702   1.1268   5.5296   2.5559   5.0657   2.0152   21.675   5.7859   21.145   4.8637 0.5300312 7.558554 
1 1 1   25   30   16 o   35.666   2.3397   13.322   1.1691   13.449   2.5405   13.213   2.1658   35.697   3.5585   35.636   3.0387 0.6090546E-01 4.679404 
1 1 1   25   30   17 o   11.293   3.2242   0.4658   0.8506  -0.8079   1.6251   1.8647   1.7848   8.9252   4.0714   13.660   5.0006 -4.734738 6.448411 
1 1 1   25   30   18 o   22.588   3.6114   5.9456   1.1492   4.6449   2.5098   7.0441   2.1197   19.662   5.9086   25.513   4.1541 -5.850767 7.222774 
1 1 1   25   30   19 o   20.008   3.8104   4.8243   1.1162   3.9997   2.2794   5.6156   2.1873   18.192   5.6646   21.825   5.0981 -3.633289 7.620872 
1 1 1   25   30   20 o   14.323   4.0594   1.8837   1.2391   2.0367   2.7371   1.7572   2.2641   14.807   5.9780   13.839   5.4935 0.9682970 8.118814 
1 1 1   25   30   21 o   27.986   3.1053   9.0079   1.1674   10.703   2.2794   7.2284   2.3931   31.369   3.6332   24.603   5.0370 6.765747 6.210628 
1 1 1   25   30   22 o   14.053   4.3601   0.9172   1.6707   1.6251   2.8754  -0.0645   3.9875   14.173   5.9627   13.932   6.3631 0.2408237 8.720251 
1 1 1   25   30   23 o   13.970   3.7088   2.1676   0.9915   2.0122   2.2026   2.2948   1.8033   13.846   5.4430   14.094   5.0393 -0.2480087 7.417617 
1 1 1   25   30   24 f   14.646   4.1362   1.7987   1.4300   4.2977   2.8477  -0.7219   2.8723   17.765   6.3347   11.528   5.3202 6.236910 8.272386 
1 1 1   25   30   25 o   35.136   2.7629   14.156   1.2866   13.256   3.0996   14.795   2.1995   33.269   4.6585   37.004   2.9720 -3.735615 5.525815 
1 1 1   25   31    0 o   39.806   1.4894   15.625   0.8023   18.217   2.0214   13.919   1.3302   42.429   2.3821   37.184   1.7887 5.245411 2.978842 
1 1 1   25   31    1 o   43.583   1.5301   19.249   0.9087   18.773   2.1350   19.602   1.5821   43.043   2.4801   44.122   1.7928 -1.078712 3.060269 
1 1 1   25   31    2 o   35.776   1.7135   12.600   0.7956   14.561   2.1780   11.471   1.2534   37.812   2.8801   33.739   1.8574 4.072708 3.427088 
1 1 1   25   31    3 o   21.192   2.6501   4.7551   0.7418   4.4513   1.7449   4.9797   1.2902   20.283   4.4240   22.101   2.9189 -1.818697 5.300192 
1 1 1   25   31    4 o   29.457   1.8538   8.7022   0.7617   10.141   1.7449   7.5878   1.3517   31.564   2.7641   27.351   2.4710 4.212179 3.707544 
1 1 1   25   31    5 o   38.313   1.7745   14.613   0.9211   16.687   2.3009   13.228   1.5360   40.454   2.8439   36.173   2.1232 4.281319 3.549006 
1 1 1   25   31    6 o   18.627   3.1647   3.5807   0.8395   6.1901   2.0552   1.7787   1.4193   23.933   4.4598   13.322   4.4913 10.61076 6.329449 
1 1 1   25   31    7 o   31.368   2.1421   10.128   0.9111   9.8458   2.1596   10.334   1.5759   30.859   3.4992   31.878   2.4718 -1.019438 4.284204 
1 1 1   25   31    8 o   13.557   3.2966   1.7191   0.7847   0.7619   2.0490   2.3132   1.2718   12.469   5.1221   14.646   4.1515 -2.176909 6.593211 
1 1 1   25   31    9 o   27.312   2.4462   7.3593   0.8774   9.5109   2.4115   6.1286   1.3793   30.148   3.9994   24.476   2.8177 5.672382 4.892358 
1 1 1   25   31   10 o   11.043   2.9309   0.1878   0.7580  -1.9016   1.5299   2.2395   1.5022   7.5729   3.6185   14.513   4.6116 -6.940458 5.861719 
1 1 1   25   31   11 o   22.106   3.3352   5.5055   0.9923   4.2762   2.3624   6.3959   1.7111   19.401   5.7100   24.811   3.4483 -5.409887 6.670468 
1 1 1   25   31   12 o   28.839   2.5232   8.7259   1.0152   8.1469   2.1780   9.2314   1.9016   27.814   3.9154   29.863   3.1838 -2.049490 5.046456 
1 1 1   25   31   13 o   14.666   4.2974   1.2647   1.4534   1.6865   2.5958   0.7281   3.3024   14.710   5.8687   14.623   6.2792 0.8689022E-01 8.594759 
1 1 1   25   31   14 o   15.600   4.1290   2.0606   1.3001   3.3147   2.0490  -0.1167   3.5574   17.100   5.3799   14.101   6.2651 2.999394 8.257980 
1 1 1   25   31   15 f   25.077   3.7105   7.7602   1.5953   13.861   2.8017  -0.3072   3.7048   36.061   3.8846   14.093   6.3231 21.96867 7.421021 
1 1 1   25   31   16 o   17.853   3.9488   3.7312   1.1078   3.5113   2.4422   3.9137   2.0275   17.405   5.8916   18.300   5.2594 -0.8940334 7.897607 
1 1 1   25   31   17 o   24.036   3.1862   6.4234   1.0598   6.9857   2.1320   5.8675   2.1074   25.393   4.1979   22.678   4.7942 2.714909 6.372315 
1 1 1   25   31   18 o   25.476   3.6942   7.6231   1.2790   6.8690   2.8846   8.2237   2.2979   23.539   6.0845   27.413   4.1912 -3.873337 7.388346 
1 1 1   25   31   19 o   16.599   3.7804   3.2665   1.0091   2.8785   1.9415   3.6864   2.1012   15.722   5.2530   17.476   5.4380 -1.754194 7.560857 
1 1 1   25   31   20 o   19.602   4.1787   4.8654   1.2841   3.7448   2.5774   5.9781   2.5590   17.380   6.0432   21.824   5.7729 -4.443851 8.357406 
1 1 1   25   31   21 o   18.138   4.0412   4.2035   1.1718   3.6311   2.4361   4.7339   2.2579   16.949   5.8769   19.327   5.5487 -2.377266 8.082467 
1 1 1   25   31   22 o   14.047   4.3454   0.8918   1.6729   2.0613   2.7955  -0.8509   4.1656   14.582   5.9853   13.513   6.3013 1.069231 8.690761 
1 1 1   25   31   23 o   11.575   3.8517  -0.9376   1.4237  -0.8479   2.1688  -1.1090   4.1441   10.030   4.6267   13.119   6.1591 -3.088498 7.703331 
1 1 1   25   31   24 o   15.246   4.1542   2.7743   1.3127   1.7388   2.9399   3.6096   2.3716   13.957   5.9565   16.536   5.7923 -2.579414 8.308494 
1 1 1   25   32    0 o   31.934   2.0995   9.4297   0.6174   12.478   2.7556   8.5494   0.7956   34.692   3.9715   29.176   1.3635 5.516108 4.199024 
1 1 1   25   32    1 o   52.317   1.4105   27.230   1.0099   30.370   2.4453   25.021   1.7203   54.787   2.2317   49.846   1.7256 4.940849 2.821002 
1 1 1   25   32    2 o   16.084   3.0841   2.6741   0.6649   3.3331   1.8586   2.3071   1.0353   17.489   5.0384   14.679   3.5582 2.809919 6.168164 
1 1 1   25   32    3 o   11.497   3.2462   0.6551   0.7174  -0.8755   2.6112   1.2349   0.9892   11.796   5.3002   11.197   3.7496 0.5990114 6.492379 
1 1 1   25   32    4 o   14.418   3.1008   2.1251   0.6308   1.9814   1.9569   2.1934   0.9308   14.507   5.2433   14.329   3.3119 0.1781082 6.201695 
1 1 1   25   32    5 o   25.622   2.2618   6.6832   0.7670   7.0902   1.9692   6.4235   1.2564   26.117   3.7699   25.128   2.5001 0.9893360 4.523577 
1 1 1   25   32    6 o   24.221   2.2162   5.9376   0.7264   6.5833   1.8033   5.5019   1.2165   25.208   3.5767   23.233   2.6180 1.975040 4.432488 
1 1 1   25   32    7 o   27.939   2.3798   7.8454   0.8913   9.2651   2.2979   6.9458   1.4561   29.812   3.8539   26.066   2.7932 3.746454 4.759664 
1 1 1   25   32    8 o   22.089   3.1656   5.5950   0.9689   2.8078   2.0736   8.0394   1.8186   16.265   5.4288   27.912   3.2577 -11.64761 6.331249 
1 1 1   25   32    9 o   16.298   3.5073   2.8449   0.9306   1.4500   2.3255   3.7755   1.5514   14.034   5.5686   18.563   4.2657 -4.528383 7.014678 
1 1 1   25   32   10 o   15.549   3.1669   2.4950   0.8454   0.5284   1.8155   4.2086   1.5821   11.476   4.7777   19.622   4.1582 -8.145992 6.333810 
1 1 1   25   32   11 o   11.647   3.2340   0.8976   0.7980   0.2703   1.7142   1.4438   1.4930   10.781   4.5730   12.512   4.5742 -1.730988 6.468036 
1 1 1   25   32   12 o   13.008   3.5221   0.9235   1.0246  -1.1796   2.3624   2.5344   1.8094   10.692   4.8893   15.325   5.0712 -4.632584 7.044284 
1 1 1   25   32   13 f   46.747   1.7770   22.235   1.1512   24.088   2.6634   20.825   2.0275   48.327   2.7556   45.167   2.2445 3.160194 3.553997 
1 1 1   25   32   14 o   22.996   3.1309   5.8586   0.9905   5.2777   2.0675   6.3928   1.9016   21.503   4.9128   24.489   3.8825 -2.985981 6.261716 
1 1 1   25   32   15 o   22.621   3.8024   5.8718   1.1993   8.4173   2.7832   3.9444   2.1074   26.901   5.3632   18.341   5.3915 8.559273 7.604757 
1 1 1   25   32   16 o   45.745   1.9711   21.680   1.2243   21.774   2.9215   21.611   2.1074   45.569   3.2055   45.920   2.2946 -0.3508873 3.942168 
1 1 1   25   32   17 o   14.753   4.3095   1.5696   1.4261   2.1658   2.2426   0.5284   3.9168   14.658   5.5572   14.847   6.5883 -0.1893797 8.619011 
1 1 1   25   32   18 o   17.380   4.0038   3.5865   1.1988   2.1412   2.6849   4.7524   2.1658   14.938   5.9657   19.823   5.3416 -4.885715 8.007650 
1 1 1   25   32   19 o   18.892   3.7336   4.2820   1.0517   5.7631   2.2948   3.0290   1.9415   21.792   5.3072   15.992   5.2530 5.800228 7.467283 
1 1 1   25   32   20 f   14.127   3.8160   2.1334   1.0254   2.5129   2.5252   1.8739   1.7265   15.020   5.8449   13.234   4.9076 1.785970 7.631962 
1 1 1   25   32   21 o   30.428   2.4814   9.9331   1.0541   11.440   2.3992   8.7521   1.8801   32.321   3.7115   28.534   3.2944 3.786921 4.962716 
1 1 1   25   32   22 o   9.4885   3.2497  -2.9158   1.2545  -4.2670   2.2057  -1.1336   2.9092   7.6999   3.8157   11.277   5.2615 -3.577240 6.499450 
1 1 1   25   32   23 o   12.698   3.7524   0.6410   1.2078   2.1688   1.7725  -2.6266   3.7908   13.717   4.9871   11.679   5.6082 2.038167 7.504831 
1 1 1   25   33    0 o   64.171   2.1018   41.703   1.1609   42.950   5.1825   41.343   1.4961   64.158   4.0388   64.183   1.1655 -0.2411652E-01 4.203594 
1 1 1   25   33    1 o   64.542   1.9579   39.883   1.3737   49.428   4.9490   36.216   1.9016   69.109   3.5805   59.975   1.5853 9.134754 3.915802 
1 1 1   25   33    2 o   51.377   1.3782   26.774   0.9481   26.137   2.3194   27.215   1.6036   50.757   2.2848   51.996   1.5420 -1.239151 2.756432 
1 1 1   25   33    3 o   32.565   1.8301   10.908   0.7847   10.303   1.9599   11.311   1.3087   31.676   3.0937   33.453   1.9560 -1.776402 3.660155 
1 1 1   25   33    4 o   40.865   1.6884   16.780   0.9007   17.808   2.3777   16.153   1.4500   41.725   2.8493   40.005   1.8122 1.719593 3.376773 
1 1 1   25   33    5 o   27.318   2.5523   8.5734   0.7968   5.4159   2.0152   10.638   1.3179   22.212   4.6827   32.425   2.0322 -10.21250 5.104625 
1 1 1   25   33    6 o   25.096   2.1465   6.4271   0.7108   6.6877   1.8248   6.2607   1.1643   25.375   3.5956   24.818   2.3456 0.5566998 4.293079 
1 1 1   25   33    7 o   20.167   2.9859   4.4177   0.8164   4.0182   1.8893   4.7217   1.4377   18.982   4.9325   21.353   3.3665 -2.371634 5.971792 
1 1 1   25   33    8 o   22.129   3.0516   5.1933   0.8808   6.3068   2.2364   4.4698   1.4531   23.850   4.8571   20.409   3.6956 3.440174 6.103186 
1 1 1   25   33    9 o   29.269   2.2930   8.6544   0.9132   10.365   2.2794   7.5110   1.5237   31.497   3.6185   27.042   2.8173 4.455349 4.585938 
1 1 1   25   33   10 o   21.018   3.2181   5.1240   1.0373   1.4131   2.2272   8.3589   1.9415   13.717   5.4474   28.318   3.4280 -14.60163 6.436278 
1 1 1   25   33   11 o   34.077   2.1659   12.366   0.9692   10.328   2.3132   13.836   1.6681   31.321   3.6927   36.833   2.2644 -5.512257 4.331721 
1 1 1   25   33   12 o   17.183   3.8358   3.2734   1.0151   4.2670   2.4392   2.5651   1.7388   19.085   5.8430   15.280   4.9712 3.804090 7.671629 
1 1 1   25   33   13 f   13.117   4.0186   0.0151   1.4352   1.4807   2.5221  -1.9200   3.3300   14.120   5.7228   12.114   5.6431 2.006092 8.037113 
1 1 1   25   33   14 o   13.108   3.5761   1.4026   0.9602   2.3194   2.0152   0.5683   1.8340   14.829   5.3248   11.388   4.7751 3.441233 7.152239 
1 1 1   25   33   15 o   19.158   3.9470   4.0137   1.0811   6.7185   2.9276   2.4299   1.7142   23.460   6.1605   14.855   4.9359 8.604780 7.893994 
1 1 1   25   33   16 o   16.956   4.0497   3.3357   1.1459   3.1058   2.7003   3.5051   1.9907   16.644   6.1444   17.267   5.2769 -0.6235466 8.099344 
1 1 1   25   33   17 o   30.038   2.4696   9.7755   1.0260   7.6308   2.0613   11.901   2.0429   26.475   3.8929   33.601   3.0399 -7.126196 4.939227 
1 1 1   25   33   18 o   38.315   2.4802   15.683   1.3351   18.036   2.9276   13.710   2.4545   40.881   3.5807   35.749   3.4330 5.131451 4.960500 
1 1 1   25   33   19 o   15.758   4.0150   2.9783   1.1437   3.1396   2.4084   2.8324   2.1780   16.074   5.8162   15.441   5.5366 0.6328487 8.030091 
1 1 1   25   33   20 o   17.906   3.6847   3.9498   1.0644   1.9599   3.0106   5.0381   1.6466   14.773   6.1514   21.039   4.0581 -6.266109 7.369370 
1 1 1   25   33   21 o   10.401   3.3091  -0.7282   1.0471  -2.3255   1.9323   1.1612   2.2856   8.1760   3.9449   12.625   5.3140 -4.449335 6.618203 
1 1 1   25   33   22 o   12.435   3.8818   0.6063   1.3073   0.9155   2.9860   0.3656   2.3255   13.235   5.8268   11.635   5.1305 1.599883 7.763625 
1 1 1   25   33   23 o   10.702   3.4023  -0.0518   1.0345  -0.7526   1.7818   0.9185   2.4668   9.0767   4.1894   12.328   5.3620 -3.250853 6.804588 
1 1 1   25   34    0 o   31.798   4.4771   11.619   1.9589   8.6600   4.0120   14.441   3.8277   26.979   7.2705   36.617   5.2267 -9.638182 8.954281 
1 1 1   25   34    1 o   19.364   3.5378   3.5027   0.4568   4.7616   3.3731   3.3055   0.5284   20.601   6.9239   18.126   1.4575 2.474419 7.075681 
1 1 1   25   34    2 o   28.867   1.7392   8.3721   0.6679   9.0194   1.7080   7.9565   1.0967   29.681   2.8773   28.053   1.9547 1.627291 3.478489 
1 1 1   25   34    3 o   27.085   1.8311   7.3165   0.6871   9.2252   1.6282   5.9228   1.1889   30.049   2.7091   24.122   2.4643 5.927708 3.662276 
1 1 1   25   34    4 o   13.635   3.3289   1.0390   0.9857   3.4191   1.7664  -1.9661   2.2303   17.574   4.8639   9.6964   4.5462 7.877707 6.657706 
1 1 1   25   34    5 o   41.622   1.7401   16.978   0.9487   20.853   2.5928   14.743   1.4961   45.079   2.8758   38.165   1.9600 6.914360 3.480189 
1 1 1   25   34    6 o   26.903   2.3216   7.3018   0.8512   8.8166   2.1197   6.2853   1.4223   29.067   3.6462   24.738   2.8748 4.328976 4.643160 
1 1 1   25   34    7 o   20.042   3.0428   4.2901   0.8121   5.4190   1.9937   3.5144   1.3701   22.122   4.6532   17.963   3.9220 4.158298 6.085593 
1 1 1   25   34    8 o   10.846   3.1937   0.4671   0.7811   0.7926   1.8985   0.2396   1.3271   12.069   4.9395   9.6227   4.0497 2.446754 6.387396 
1 1 1   25   34    9 o   48.866   1.8420   24.786   1.1557   23.212   3.0075   25.768   1.8770   47.295   3.1795   50.437   1.8607 -3.142525 3.683968 
1 1 1   25   34   10 f   12.138   3.5459   0.7323   0.9296   1.6374   2.3992   0.1597   1.5176   14.266   5.6576   10.010   4.2762 4.255842 7.091857 
1 1 1   25   34   11 f   26.422   3.0033   7.6730   1.0582   10.816   2.2671   4.9213   1.9845   32.044   3.5376   20.799   4.8544 11.24425 6.006631 
1 1 1   25   34   12 o   10.604   3.1375   0.0448   0.8562  -1.4438   1.8924   1.2749   1.5636   9.0710   4.2366   12.138   4.6290 -3.067060 6.275068 
1 1 1   25   34   13 o   33.695   2.2566   11.520   1.0415   15.249   2.5835   9.0010   1.7449   38.006   3.3988   29.384   2.9692 8.622740 4.513105 
1 1 1   25   34   14 o   18.742   3.4392   3.8647   1.0350   6.9980   2.2456   1.1858   1.9200   24.893   4.6826   12.591   5.0383 12.30177 6.878375 
1 1 1   25   34   15 o   18.644   3.6065   4.0706   0.9874   5.0258   2.0797   3.2072   1.8801   20.692   5.0606   16.597   5.1398 4.095125 7.212943 
1 1 1   25   34   16 o   23.190   3.6941   6.2676   1.1629   8.2176   2.7494   4.8384   2.0152   26.178   5.4331   20.202   5.0067 5.976797 7.388176 
1 1 1   25   34   17 o   10.400   3.2160  -0.5019   0.9353  -2.0613   1.7019   1.4008   2.0767   7.8272   3.7582   12.973   5.2197 -5.146106 6.431902 
1 1 1   25   34   18 o   15.571   4.0728   2.7241   1.1877   4.1687   2.7064   1.5944   2.1166   17.942   6.1970   13.200   5.2867 4.742652 8.145653 
1 1 1   25   34   19 o   10.860   3.6325  -1.5091   1.3269  -0.9615   2.0552  -2.5068   3.7448   9.7655   4.5043   11.955   5.7001 -2.189384 7.264973 
1 1 1   25   34   20 o   10.611   3.4115  -0.5211   1.1261  -1.2411   2.4822   0.0768   2.0613   10.389   4.8521   10.834   4.7969 -0.4451466 6.823014 
1 1 1   25   34   21 o   17.152   3.7334   3.6930   1.0803   2.0429   2.3286   5.1210   2.0152   13.949   5.5604   20.356   4.9833 -6.407351 7.466707 
1 1 1   25   34   22 o   13.409   4.2919   0.7029   1.6980   0.6113   2.8692   0.8356   4.1595   12.603   5.6118   14.216   6.4952 -1.612645 8.583714 
1 1 1   25   35    0 o   40.233   3.9854   18.336   2.0999   23.006   4.0489   13.305   4.3622   46.636   4.3410   33.831   6.6851 12.80493 7.970829 
1 1 1   25   35    1 o   22.046   4.9074   5.5984   1.6792   6.0826   2.6542   4.7647   4.5711   23.069   5.7633   21.022   7.9446 2.046787 9.814883 
1 1 1   25   35    2 o   41.015   2.3941   15.382   0.6780   20.991   4.1349   14.282   0.8110   44.309   4.6660   37.722   1.0750 6.586830 4.788243 
1 1 1   25   35    3 o   30.247   1.6328   9.0365   0.6473   10.571   1.7449   8.1316   1.0291   32.130   2.7154   28.365   1.8141 3.765471 3.265582 
1 1 1   25   35    4 o   21.304   2.2533   4.3395   0.6297   6.7092   1.7818   3.0443   0.9738   25.387   3.5092   17.220   2.8275 8.166735 4.506562 
1 1 1   25   35    5 o   21.099   2.7790   4.7930   0.7606   4.6111   1.8924   4.9152   1.2718   20.342   4.7357   21.856   2.9095 -1.514551 5.558044 
1 1 1   25   35    6 o   24.196   2.7619   6.3838   0.8533   5.6064   2.0736   6.9274   1.4500   22.428   4.7661   25.964   2.7923 -3.536146 5.523841 
1 1 1   25   35    7 o   26.402   2.5249   7.0460   0.9130   9.7321   2.2579   5.2224   1.5329   30.431   3.7098   22.372   3.4260 8.059277 5.049776 
1 1 1   25   35    8 o   28.825   2.0582   8.3121   0.8141   11.001   2.0060   6.4758   1.3701   32.567   3.0798   25.083   2.7311 7.483974 4.116334 
1 1 1   25   35    9 o   21.536   3.2635   5.1596   0.9535   5.8307   2.1535   4.6264   1.7111   22.679   4.8872   20.394   4.3264 2.285696 6.527081 
1 1 1   25   35   10 o   13.558   3.6426   1.6610   0.9290   1.7111   2.3439   1.6282   1.5391   14.223   5.6073   12.894   4.6510 1.329082 7.285156 
1 1 1   25   35   11 o   36.338   2.2703   13.634   1.1089   15.004   2.7832   12.727   1.8432   37.557   3.7054   35.119   2.6242 2.438072 4.540530 
1 1 1   25   35   12 o   26.186   2.7123   7.2595   0.9903   8.2913   2.2641   6.4573   1.7603   27.704   4.0861   24.668   3.5679 3.036619 5.424603 
1 1 1   25   35   13 o   16.637   4.6273   2.2234   1.6165  -0.0522   2.7709   5.4098   3.8799   12.583   5.5678   20.690   7.3925 -8.106998 9.254652 
1 1 1   25   35   14 o   28.851   3.3932   9.4380   1.2818   9.4218   3.0781   9.4495   2.1965   28.036   5.6878   29.666   3.7020 -1.629389 6.786432 
1 1 1   25   35   15 o   9.3711   2.9995  -1.2195   0.9050  -2.9215   1.7449   0.6144   1.8801   7.3254   3.5808   11.417   4.8131 -4.091469 5.999053 
1 1 1   25   35   16 o   15.439   3.9934   2.5893   1.1095   3.8738   2.6880   1.6865   1.8893   17.677   6.1690   13.202   5.0727 4.474911 7.986808 
1 1 1   25   35   17 o   40.961   2.2908   17.994   1.3266   17.513   2.6020   18.493   2.7064   40.422   3.2185   41.501   3.2607 -1.078838 4.581604 
1 1 1   25   35   18 o   15.334   4.1761   2.4419   1.3012   4.1933   2.8969   1.0138   2.3624   17.964   6.3908   12.704   5.3775 5.259313 8.352201 
1 1 1   25   35   19 o   14.451   4.0989   1.3734   1.4544   3.4283   2.2610  -2.3316   4.0765   16.495   5.6673   12.408   5.9234 4.087419 8.197888 
1 1 1   25   35   20 o   12.152   3.7218   0.4750   1.2287  -0.8940   2.6911   1.6251   2.2610   11.068   5.1237   13.237   5.3995 -2.169638 7.443572 
1 1 1   25   35   21 o   12.336   3.6459   1.1578   1.0741   1.6404   2.0122   0.6052   2.3040   12.870   5.1547   11.802   5.1576 1.068320 7.291876 
1 1 1   25   36    0 o   42.035   4.2486   20.485   2.3067   24.883   4.2793   15.342   5.0043   48.322   4.4279   35.747   7.2523 12.57509 8.497178 
1 1 1   25   36    1 o   20.653   5.4300   4.6672   2.0681   3.6895   3.6035   5.9843   4.8538   18.831   7.0687   22.474   8.2445 -3.642365 10.85991 
1 1 1   25   36    2 o   57.528   3.0719   35.171   2.4518   34.572   4.3991   35.924   5.5388   57.364   3.8344   57.691   4.8004 -0.3273964 6.143773 
1 1 1   25   36    3 f   12.343   4.0591  -2.8139   1.7718  -0.3809   3.5389  -5.2531   3.5482   13.993   6.2314   10.693   5.2031 3.299421 8.118104 
1 1 1   25   36    4 o   17.289   2.7960   3.0641   0.6461   4.9490   1.7019   1.9108   1.0414   21.287   4.1454   13.291   3.7532 7.996222 5.591999 
1 1 1   25   36    5 o   11.847   3.2987   1.0167   0.7511   1.4561   2.0306   0.7588   1.1919   13.418   5.2372   10.275   4.0121 3.142477 6.597416 
1 1 1   25   36    6 o   36.303   1.7902   13.393   0.8762   14.205   2.1658   12.841   1.4715   37.071   2.9211   35.535   2.0705 1.535824 3.580440 
1 1 1   25   36    7 o   29.718   2.5121   9.9588   0.8857   7.1485   2.2180   11.827   1.4746   25.375   4.5340   34.061   2.1646 -8.686205 5.024168 
1 1 1   25   36    8 o   41.742   1.8633   18.227   1.0194   16.583   2.5283   19.338   1.7080   39.867   3.1709   43.616   1.9580 -3.749329 3.726689 
1 1 1   25   36    9 o   16.440   3.6097   2.9666   0.9034   4.0796   2.1934   2.1873   1.5360   18.678   5.5036   14.201   4.6724 4.477288 7.219434 
1 1 1   25   36   10 o   35.042   2.3005   12.683   1.1010   14.457   2.6880   11.452   1.8647   36.865   3.6457   33.220   2.8066 3.645512 4.600912 
1 1 1   25   36   11 o   12.772   4.1031  -0.6821   1.5369  -1.3609   2.6081   0.2918   3.7417   10.976   5.0670   14.568   6.4550 -3.592461 8.206189 
1 1 1   25   36   12 f   18.753   3.8672   4.1607   1.0914   3.4744   2.7433   4.6141   1.8125   17.390   6.2158   20.116   4.6027 -2.725346 7.734388 
1 1 1   25   36   13 o   13.745   3.8745   1.1336   1.2501   2.9338   2.3163  -0.9769   2.7156   16.057   5.7143   11.433   5.2338 4.624331 7.748986 
1 1 1   25   36   14 o   11.608   3.7341  -0.8599   1.3699   0.2703   2.7064  -2.0183   2.7740   12.583   5.5434   10.633   5.0044 1.949865 7.468105 
1 1 1   25   36   15 f   9.7806   3.1342  -0.7294   0.9512  -1.5421   1.8647   0.1167   1.9415   8.7538   4.1151   10.807   4.7286 -2.053492 6.268425 
1 1 1   25   36   16 o   20.875   3.7326   5.4958   1.1685   3.6495   2.8170   6.8045   1.9968   17.035   6.2778   24.714   4.0397 -7.679106 7.465270 
1 1 1   25   36   17 o   13.933   3.7362   1.7064   1.1176  -0.3041   2.7894   3.0505   1.8647   11.951   5.4179   15.914   5.1461 -3.963283 7.472359 
1 1 1   25   36   18 o   12.308   4.0907  -1.1695   1.6978  -1.6712   2.8170  -0.4086   4.2731   10.751   5.0551   13.864   6.4329 -3.112917 8.181481 
1 1 1   25   36   19 o   19.837   4.1806   5.1796   1.2358   5.8460   2.9000   4.6848   2.1535   20.522   6.3891   19.151   5.3936 1.371477 8.361272 
1 1 1   25   36   20 o   17.701   4.1761   4.0956   1.3673   1.8524   2.9860   5.9904   2.5221   14.176   6.0250   21.226   5.7845 -7.050801 8.352277 
1 1 1   25   37    0 o   15.808   4.6325   1.7078   1.5116   1.4868   2.2825   2.1412   4.4759   13.918   5.5187   17.698   7.4421 -3.779495 9.265016 
1 1 1   25   37    1 o   26.397   4.8192   8.1204   1.8536   13.277   4.4329   4.4145   3.1857   33.216   6.9026   19.578   6.7270 13.63778 9.638361 
1 1 1   25   37    2 o   18.621   5.3040   2.8235   2.1834   0.3871   3.9875   5.7723   4.8261   15.340   6.7436   21.902   8.1885 -6.562232 10.60794 
1 1 1   25   37    3 o   31.252   5.0694   12.618   2.4384   18.503   4.5281   5.7508   5.2838   40.609   5.5753   21.895   8.4682 18.71458 10.13876 
1 1 1   25   37    4 o   11.306   2.6916   1.2583   0.4786   1.4346   1.2964   1.1551   0.7588   12.102   4.2782   10.509   3.2674 1.593367 5.383225 
1 1 1   25   37    5 o   11.010   3.0347   0.8436   0.6514   1.6067   1.6527   0.3471   1.0752   13.029   4.8076   8.9911   3.7048 4.037522 6.069422 
1 1 1   25   37    6 o   16.806   3.7106   2.0045   1.3664   5.7661   2.2395  -3.8830   3.5051   22.408   5.1087   11.204   5.3829 11.20442 7.421208 
1 1 1   25   37    7 o   44.678   1.8227   20.108   1.0948   23.135   2.7863   18.149   1.8033   47.185   2.9525   42.172   2.1380 5.013344 3.645326 
1 1 1   25   37    8 o   10.768   3.5185  -1.4258   1.2665  -2.1473   2.7679  -0.8172   2.3347   10.689   5.0214   10.847   4.9299 -0.1587305 7.036903 
1 1 1   25   37    9 o   11.800   3.6313  -0.0501   1.1627   1.0598   2.3470  -1.1397   2.3040   13.152   5.4510   10.449   4.7991 2.702757 7.262584 
1 1 1   25   37   10 o   13.637   3.8118   0.8106   1.2410   3.0904   2.3286  -1.7910   2.6573   16.558   5.7453   10.716   5.0110 5.841520 7.623561 
1 1 1   25   37   11 o   15.788   3.7524   2.4082   0.9717   5.1855   2.6358   0.7864   1.5391   20.539   6.0271   11.038   4.4717 9.501614 7.504819 
1 1 1   25   37   12 o   18.425   3.7177   4.1051   1.0705   2.5620   2.6819   5.1302   1.7818   15.611   6.0341   21.239   4.3446 -5.627496 7.435402 
1 1 1   25   37   13 o   19.440   3.7159   4.4537   1.0145   5.5081   2.4730   3.7202   1.7203   21.086   5.7196   17.794   4.7454 3.292168 7.431854 
1 1 1   25   37   14 f   23.160   3.8630   6.3345   1.1923   8.2145   3.0443   5.1241   1.9599   25.477   6.0556   20.843   4.7980 4.634148 7.725975 
1 1 1   25   37   15 o   14.328   4.1408   1.9020   1.3302   2.6972   2.8262   1.1950   2.5129   15.527   6.1459   13.128   5.5510 2.398928 8.281613 
1 1 1   25   37   16 o   19.261   4.1883   4.7150   1.2581   6.0764   2.7494   3.5666   2.3194   21.585   6.0993   16.936   5.7415 4.649565 8.376528 
1 1 1   25   37   17 o   12.533   3.9872   0.0777   1.4901   0.4332   2.7740  -0.3348   3.2195   12.547   5.5588   12.518   5.7175 0.2821732E-01 7.974302 
1 1 1   25   37   18 o   30.579   3.0458   10.681   1.3121   11.990   2.8109   9.5355   2.4607   32.287   4.3530   28.871   4.2614 3.415224 6.091657 
1 1 1   25   37   19 o   18.197   4.4332   4.4676   1.3572   6.1133   3.2010   3.2563   2.3562   20.444   6.7451   15.950   5.7546 4.493672 8.866332 
1 1 1   25   38    0 o   24.598   5.3139   7.6329   2.2528   11.271   4.2609   3.5512   4.7800   30.048   7.1780   19.148   7.8374 10.90011 10.62779 
1 1 1   25   38    1 o   24.797   5.5267   7.9527   2.1555   9.4679   4.7002   6.6693   3.9813   26.690   8.0989   22.904   7.5224 3.786324 11.05344 
1 1 1   25   38    2 o   28.948   5.0201   9.9680   1.9109   7.7537   3.0259   13.763   5.1855   25.523   6.0185   32.372   8.0364 -6.848982 10.04021 
1 1 1   25   38    3 o   23.376   5.8783   7.2412   2.4438   7.3544   4.6295   7.1147   5.1763   23.589   8.1090   23.163   8.5124 0.4264622 11.75657 
1 1 1   25   38    4 o   15.038   4.5822   0.6056   1.8361  -1.2780   3.7878   2.3777   3.5635   13.441   6.1649   16.634   6.7808 -3.193248 9.164381 
1 1 1   25   38    5 o   13.475   4.0955   0.6182   1.3601   1.1950   2.1780  -0.3410   3.6219   13.086   5.3124   13.863   6.2348 -0.7766409 8.191094 
1 1 1   25   38    6 o   32.904   2.0243   10.641   0.8832   14.693   2.4084   8.2944   1.3947   37.416   3.2185   28.393   2.4560 9.022524 4.048575 
1 1 1   25   38    7 o   18.515   3.4905   3.9339   0.9092   4.0151   2.2026   3.8769   1.5483   18.454   5.5332   18.576   4.2565 -0.1219692 6.980949 
1 1 1   25   38    8 o   12.651   3.4097   1.3436   0.8311   2.2211   1.9814   0.7096   1.4316   14.614   5.2767   10.688   4.3199 3.925905 6.819475 
1 1 1   25   38    9 o   11.524   3.2935  -0.2825   1.0022  -4.6756   2.9983   1.9231   1.5053   9.5949   4.6911   13.454   4.6240 -3.858690 6.586958 
1 1 1   25   38   10 o   15.061   3.7254   2.4198   0.9899   1.5299   2.6450   2.9522   1.5821   14.119   5.8130   16.004   4.6609 -1.885937 7.450788 
1 1 1   25   38   11 o   12.199   3.1946   1.1001   0.8295  -0.5868   1.9169   2.3869   1.4623   9.9140   4.4930   14.484   4.5424 -4.569654 6.389111 
1 1 1   25   38   12 o   16.254   3.9164   2.8911   0.9927   4.7954   2.7863   1.8371   1.5421   19.369   6.2930   13.138   4.6639 6.230803 7.832869 
1 1 1   25   38   13 o   23.072   3.7494   6.2917   1.1916   9.2529   2.8416   4.1533   2.0521   27.721   5.3149   18.424   5.2899 9.297531 7.498703 
1 1 1   25   38   14 o   15.438   4.1332   2.3682   1.3786   3.9659   2.2671  -0.1106   3.5174   17.670   5.6704   13.206   6.0148 4.464153 8.266301 
1 1 1   25   38   15 o   14.151   4.5168   0.2802   1.7415  -1.5882   2.7894   3.3853   4.6356   10.859   5.0901   17.442   7.4630 -6.582902 9.033589 
1 1 1   25   38   16 o   14.019   3.7667   1.9585   1.1051   0.5222   2.4115   3.1734   2.0398   12.039   5.2688   15.998   5.3844 -3.958497 7.533373 
1 1 1   25   38   17 o   12.845   4.1797  -0.1328   1.6571   0.1659   2.6849  -0.6144   4.3284   12.043   5.3937   13.647   6.3866 -1.603734 8.359483 
1 1 1   25   38   18 o   12.084   3.5592   1.0965   0.9889   0.5868   1.7449   1.7633   2.2825   10.783   4.5950   13.385   5.4367 -2.602436 7.118428 
1 1 1   25   39    0 o   19.263   5.2611   3.4624   1.8645   0.7127   2.8416   8.7091   5.4221   13.627   5.8372   24.900   8.7547 -11.27334 10.52227 
1 1 1   25   39    1 o   40.901   3.8141   18.971   2.1860   18.564   4.6694   19.329   4.1103   40.091   5.8236   41.711   4.9271 -1.620789 7.628269 
1 1 1   25   39    2 o   20.044   5.3590   3.5779   2.2453  -1.0721   3.8830   9.9533   5.3238   13.683   6.2618   26.404   8.6986 -12.72096 10.71805 
1 1 1   25   39    3 o   23.797   5.4839   7.0107   1.9715   4.3069   3.0781   11.827   5.4835   18.932   6.6021   28.661   8.7580 -9.728159 10.96773 
1 1 1   25   39    4 o   19.541   4.9127   3.4661   1.9316   9.2836   4.4452  -1.0045   3.4161   26.177   7.8628   12.904   5.8920 13.27224 9.825446 
1 1 1   25   39    5 o   27.341   5.2079   10.055   2.4597   15.320   4.4052   3.3976   5.5695   35.523   6.4373   19.159   8.1884 16.36398 10.41576 
1 1 1   25   39    6 o   16.783   2.7177   3.2220   0.5984   2.2764   1.6558   3.7571   0.9370   14.454   4.8512   19.111   2.4513 -4.657598 5.435323 
1 1 1   25   39    7 o   15.383   3.4198   2.4524   0.7255   3.7908   2.2579   1.8186   1.0691   17.884   5.6508   12.882   3.8533 5.002358 6.839532 
1 1 1   25   39    8 o   12.256   3.5122   1.0843   0.8400   1.7971   2.4515   0.7127   1.2780   14.259   5.6984   10.254   4.1074 4.005454 7.024427 
1 1 1   25   39    9 o   12.105   3.3695   1.1339   0.8270   2.0613   1.9876   0.4731   1.4162   14.102   5.2584   10.108   4.2146 3.994454 6.738992 
1 1 1   25   39   10 o   23.505   3.5814   6.3404   1.0810   7.5755   2.9000   5.6064   1.7234   24.635   5.9452   22.376   3.9949 2.259401 7.162744 
1 1 1   25   39   11 o   11.700   3.5432   0.0531   1.1063  -2.3562   3.0228   1.4438   1.7449   10.865   5.1548   12.534   4.8625 -1.668911 7.086328 
1 1 1   25   39   12 o   18.885   3.7558   4.3892   1.0414   4.9213   2.2303   3.9229   1.9538   19.869   5.4506   17.901   5.1687 1.967487 7.511665 
1 1 1   25   39   13 o   16.149   3.8879   3.0699   1.1255   1.6220   3.0290   3.9260   1.7910   14.287   6.0703   18.011   4.8594 -3.723908 7.775705 
1 1 1   25   39   14 o   32.996   2.5296   11.783   1.1717   12.884   2.5743   10.863   2.1504   34.266   3.7564   31.726   3.3890 2.539902 5.059211 
1 1 1   25   39   15 o   11.223   3.6752  -1.0230   1.3968  -1.9077   2.8232  -0.1567   2.7648   10.555   4.9953   11.891   5.3921 -1.335768 7.350384 
1 1 1   25   39   16 o   12.420   3.5157   0.2283   1.0506  -2.3931   1.8217   3.8001   2.4822   7.8068   3.7787   17.034   5.9297 -9.227417 7.031361 
1 1 1   25   39   17 o   18.355   4.2675   4.5894   1.3051   3.7355   2.6634   5.4098   2.5590   16.736   6.1104   19.973   5.9590 -3.237698 8.534991 
1 1 1   25   40    0 o   18.195   5.1083   1.7050   2.3802   6.6294   4.1564  -4.8937   5.5695   22.415   7.6856   13.974   6.7313 8.441012 10.21666 
1 1 1   25   40    1 o   36.398   4.1649   15.577   2.0658   12.700   4.0458   18.579   4.2209   32.219   6.5065   40.577   5.2012 -8.357899 8.329851 
1 1 1   25   40    2 o   14.959   4.8236  -0.2250   2.0170  -1.1182   3.1642   1.3455   5.5634   12.361   5.6549   17.556   7.8160 -5.195655 9.647186 
1 1 1   25   40    3 o   20.105   5.7062   4.6476   2.5105   5.6433   4.5404   3.4161   5.6156   21.031   7.9266   19.179   8.2104 1.851360 11.41238 
1 1 1   25   40    4 o   19.228   4.7959   4.2634   1.6789   2.0982   3.0874   6.8444   3.6803   15.571   6.3236   22.885   7.2121 -7.313880 9.591748 
1 1 1   25   40    5 o   13.800   4.4857  -1.2675   1.9969   1.0506   4.3315  -3.2502   3.7048   15.821   6.9859   11.779   5.6287 4.042734 8.971391 
1 1 1   25   40    6 o   22.560   5.8596   7.3034   2.5173   8.3650   4.4882   5.9474   5.7323   24.198   7.9869   20.921   8.5762 3.277218 11.71926 
1 1 1   25   40    7 o   15.037   3.1172   2.4608   0.6601   3.3823   1.7848   1.9200   1.0476   16.945   4.9556   13.129   3.7827 3.815643 6.234361 
1 1 1   25   40    8 o   27.021   2.6900   8.1858   0.8340   7.3359   2.3685   8.6477   1.2872   25.060   4.9004   28.983   2.2206 -3.922436 5.380077 
1 1 1   25   40    9 o   27.186   2.7189   7.6507   0.9662   10.199   2.6880   6.2208   1.5084   30.142   4.4588   24.229   3.1128 5.913927 5.437861 
1 1 1   25   40   10 o   17.153   3.6458   3.4078   0.9239   4.9705   2.3255   2.3777   1.5329   19.935   5.6018   14.372   4.6677 5.563337 7.291627 
1 1 1   25   40   11 o   12.807   3.7417   1.1279   1.0787  -0.1167   3.1611   1.7725   1.6374   12.680   5.7557   12.934   4.7827 -0.2538939 7.483471 
1 1 1   25   40   12 o   15.576   4.0820   2.7080   1.1407   4.1871   2.9153   1.7572   1.8739   17.955   6.4087   13.197   5.0575 4.758119 8.163913 
1 1 1   25   40   13 o   16.892   4.0799   3.2609   1.0716   5.8460   3.0689   1.8739   1.6466   20.622   6.5953   13.161   4.8045 7.461651 8.159721 
1 1 1   25   40   14 o   12.768   4.1257  -0.0955   1.6449   0.0000   2.9583  -0.2150   3.7048   12.331   5.5854   13.205   6.0736 -0.8735886 8.251413 
1 1 1   25   40   15 o   11.819   3.5110   0.6794   1.0311  -0.5591   1.9784   2.0275   2.1535   9.8773   4.5020   13.760   5.3888 -3.882710 7.021901 
1 1 1   25   40   16 o   16.897   4.4957   3.8916   1.4579   4.0120   3.0996   3.7847   2.7525   17.041   6.5120   16.753   6.1998 0.2876587 8.991314 
1 1 1   25   41    0 o   17.964   5.4940   2.3996   2.5708   0.3195   4.8230   4.7739   5.5050   15.843   7.1561   20.086   8.3382 -4.243253 10.98792 
1 1 1   25   41    1 o   14.443   4.4824   0.4529   1.7745   2.0951   3.7908  -0.9923   3.3362   16.221   6.8362   12.665   5.7993 3.555285 8.964725 
1 1 1   25   41    2 o   20.429   5.6370   4.2218   2.4956  -0.8018   4.3162   11.108   5.9167   14.296   6.5672   26.562   9.1637 -12.26537 11.27395 
1 1 1   25   41    3 o   20.215   5.2131   4.9115   2.1584   7.0134   3.3761   1.1858   5.9843   23.117   6.8333   17.313   7.8747 5.803835 10.42620 
1 1 1   25   41    4 f   23.629   5.9015   7.8528   2.4619   4.0612   4.2056   13.207   5.9382   18.473   7.4298   28.784   9.1710 -10.31144 11.80295 
1 1 1   25   41    5 o   36.818   4.9507   17.877   2.4850   23.587   5.0166   12.273   4.9244   44.567   5.6281   29.069   8.1463 15.49854 9.901342 
1 1 1   25   41    6 o   18.111   4.8803   3.2844   1.9784   5.6924   3.0628  -1.1090   5.5880   20.843   6.5809   15.380   7.2084 5.462432 9.760571 
1 1 1   25   41    7 o   20.093   5.6636   5.5946   2.4242   5.7907   4.4298   5.3576   5.3545   20.321   7.7793   19.865   8.2335 0.4559517 11.32730 
1 1 1   25   41    8 o   15.014   3.4002   2.4436   0.7880   4.0612   2.0552   1.4377   1.2780   18.200   5.3161   11.829   4.2410 6.371526 6.800494 
1 1 1   25   41    9 o   18.147   4.3184   3.7945   1.6072   6.3068   2.5405  -0.5315   4.3745   22.282   5.6822   14.012   6.5043 8.269673 8.636760 
1 1 1   25   41   10 o   26.781   3.0809   7.9195   1.0177   9.4065   2.8631   7.0994   1.5790   27.754   5.3488   25.808   3.0591 1.946301 6.161823 
1 1 1   25   41   11 o   13.059   3.3073   1.6669   0.8271   0.3717   2.1873   2.4545   1.3302   11.562   5.0391   14.557   4.2848 -2.995021 6.614576 
1 1 1   25   41   12 o   22.632   3.9610   6.3722   1.1911   7.5080   3.1457   5.6801   1.9169   23.362   6.4992   21.903   4.5297 1.459427 7.921955 
1 1 1   25   41   13 o   11.696   3.9288  -0.9278   1.3555  -1.7050   1.9722   0.7803   4.3346   8.7694   4.1620   14.623   6.6649 -5.853834 7.857658 
1 1 1   25   41   14 o   19.366   4.0262   4.9615   1.1874   4.2793   3.0198   5.4036   1.9569   17.643   6.5000   21.090   4.7531 -3.447018 8.052437 
1 1 1   25   41   15 o   21.457   3.9817   6.2238   1.2844   7.9534   2.4545   4.3254   2.6941   25.296   5.0302   17.618   6.1734 7.678560 7.963311 
1 1 1   25   42    0 o   19.639   5.1723   4.1810   2.2898   8.0363   3.9752  -1.0568   5.4006   24.001   7.4819   15.277   7.1435 8.724016 10.34455 
1 1 1   25   42    1 o   16.566   4.9520   2.3971   2.0227   1.3916   4.3899   3.2563   3.7509   15.899   7.0250   17.233   6.9813 -1.333899 9.903967 
1 1 1   25   42    2 o   14.306   4.6587  -0.6228   2.1229   0.4393   3.4376  -2.3378   5.5511   13.893   6.1675   14.718   6.9839 -0.8251829 9.317356 
1 1 1   25   42    3 o   17.975   5.3948   2.9406   2.3123  -0.0737   3.9014   7.3267   5.6771   14.072   6.3894   21.877   8.6943 -7.804714 10.78957 
1 1 1   25   42    4 o   16.802   5.2094   2.2605   2.0172   0.5652   3.0136   5.6924   6.1010   13.349   5.8655   20.256   8.6108 -6.907072 10.41874 
1 1 1   25   42    5 o   23.715   5.1612   7.8762   2.0917   4.0612   4.1288   11.793   4.2394   18.141   7.3345   29.289   7.2634 -11.14894 10.32239 
1 1 1   25   42    6 o   26.075   5.5948   10.319   2.2994   8.4449   4.6817   12.128   4.5189   23.219   8.1379   28.931   7.6800 -5.711601 11.18958 
1 1 1   25   42    7 o   21.444   5.2641   6.7911   1.9817   7.1547   3.1334   6.1655   5.3914   22.934   6.5212   19.954   8.2655 2.980490 10.52829 
1 1 1   25   42    8 o   12.212   3.6418   0.8407   0.7031  -1.3855   4.5251   1.2503   0.8325   13.674   6.4228   10.750   3.4348 2.923638 7.283543 
1 1 1   25   42    9 o   18.929   2.9369   4.4677   0.8095   1.7234   1.9784   6.3683   1.3701   13.266   5.1712   24.591   2.7858 -11.32472 5.873861 
1 1 1   25   42   10 o   14.945   3.3565   2.5062   0.8967   0.5437   2.4914   3.6096   1.4008   12.229   5.3536   17.660   4.0502 -5.430693 6.713045 
1 1 1   25   42   11 o   33.474   2.6885   12.210   1.1929   13.947   3.0935   11.121   1.9415   34.732   4.4534   32.216   3.0133 2.515896 5.377076 
1 1 1   25   42   12 o   13.133   3.5277   1.3191   1.0275  -0.7588   2.0398   3.4283   2.0705   9.8144   4.5110   16.451   5.4248 -6.636644 7.055304 
1 1 1   25   42   13 o   12.989   4.1512   0.8888   1.2095   1.7111   4.6787   0.6021   1.6312   15.405   6.9951   10.574   4.4718 4.830613 8.302357 
1 1 1   25   42   14 o   10.052   3.1843  -0.0734   0.9303  -0.2028   2.0214   0.0369   1.7234   10.234   4.6273   9.8692   4.3758 0.3653040 6.368657 
1 1 1   25   43    0 o   19.264   5.6347   4.8661   2.4906   4.8538   4.4974   4.8814   5.5818   19.152   7.6914   19.376   8.2366 -0.2241726 11.26938 
1 1 1   25   43    1 o   14.501   4.4497   1.1073   1.5994  -0.3809   2.6542   3.3638   4.0243   11.706   5.2971   17.295   7.1512 -5.588300 8.899364 
1 1 1   25   43    2 o   23.038   5.5621   7.9626   2.4242   11.019   4.4360   4.2793   5.3453   27.476   7.7421   18.600   7.9879 8.875801 11.12412 
1 1 1   25   43    3 o   27.599   5.7078   11.795   2.3725   11.870   3.8031   11.671   6.3068   30.015   6.5181   25.184   9.3717 4.830297 11.41550 
1 1 1   25   43    4 o   16.927   5.2104   2.9896   2.2909   2.7679   3.9475   3.2963   5.4589   16.301   6.9279   17.552   7.7845 -1.250996 10.42084 
1 1 1   25   43    5 o   15.254   5.0716  -0.1974   2.6168  -1.4961   4.3499   1.7633   6.5679   13.357   6.2808   17.151   7.9648 -3.794165 10.14328 
1 1 1   25   43    6 f   17.400   5.1950   3.4358   2.2057   2.5283   4.4175   4.3407   4.4052   16.512   7.1787   18.289   7.5112 -1.776686 10.38997 
1 1 1   25   43    7 o   17.331   5.2154   3.3311   2.2463   4.5189   4.6172   2.2057   4.3745   18.487   7.6531   16.175   7.0874 2.312103 10.43075 
1 1 1   25   43    8 o   17.622   5.2230   3.7332   1.8818   1.8033   2.7955   7.7076   5.7569   14.173   5.9163   21.072   8.6090 -6.899018 10.44595 
1 1 1   25   43    9 o   15.271   4.0127   2.3594   0.8251   2.5467   4.6848   2.3194   1.0015   16.258   7.2107   14.284   3.5230 1.974030 8.025367 
1 1 1   25   43   10 o   14.011   3.4798   2.2276   0.8764   1.5022   2.1873   2.7126   1.4623   12.963   5.3030   15.059   4.5070 -2.095830 6.959503 
1 1 1   25   43   11 o   23.644   4.6440   6.2768   1.2111   14.100   4.9490   3.7417   1.6036   29.687   8.1085   17.600   4.5299 12.08712 9.288053 
1 1 1   25   43   12 f   22.018   4.6399   6.8906   1.4210   7.6278   5.1671   6.6109   1.9599   20.392   8.2214   23.643   4.3040 -3.251644 9.279890 
1 1 1   25   44    0 o   15.420   4.7607   0.7741   2.1481   3.5297   3.3577  -4.1195   5.9627   16.907   6.6968   13.932   6.7683 2.975965 9.521356 
1 1 1   25   44    1 o   20.891   5.3815   6.4851   2.1080   7.9964   4.1779   4.9459   4.2547   22.942   7.7059   18.839   7.5142 4.103365 10.76306 
1 1 1   25   44    2 f   14.036   4.7505  -1.5055   2.0763  -3.9199   3.1058   3.3638   6.2638   9.9926   4.8641   18.080   8.1615 -8.087264 9.501041 
1 1 1   25   44    3 o   16.502   5.1067   0.8948   2.5450   5.4006   4.6418  -4.5742   5.6340   19.486   7.8187   13.519   6.5712 5.966970 10.21338 
1 1 1   25   44    4 o   30.515   5.7511   13.771   2.3846   12.297   3.7571   16.331   6.5280   30.817   6.3133   30.213   9.6146 0.6034184 11.50215 
1 1 1   25   44    5 o   15.498   4.9808  -1.1523   2.7215   4.4114   4.7524  -8.6077   6.3683   18.183   7.6583   12.812   6.3706 5.370618 9.961642 
1 1 1   25   44    6 o   18.624   5.0823   3.3683   2.2848   10.101   4.7186  -2.9522   4.4298   24.735   8.1893   12.512   6.0211 12.22382 10.16456 
1 1 1   25   44    7 o   22.341   5.3396   7.3508   1.9528   4.2117   3.2164   12.202   4.9705   17.579   6.6580   27.104   8.3497 -9.524687 10.67927 
1 1 1   25   44    8 o   16.468   4.9439  -0.0518   2.3580  -7.7906   4.4022   8.8750   5.0780   10.466   5.2167   22.469   8.3997 -12.00351 9.887820 
1 1 1   25   44    9 o   12.899   4.1775  -0.0146   1.6807  -0.5499   3.0136   0.6605   3.8001   11.882   5.4705   13.916   6.3150 -2.033531 8.355002 
1 1 1   25   44   10 o   13.374   4.4383  -0.7800   2.1468  -2.2303   4.9398   0.3348   3.7970   13.222   6.3617   13.526   6.1906 -0.3038387 8.876666 
1 1 1   25   45    0 o   20.308   5.7536   6.5014   2.5037   7.0472   5.2101   5.9965   4.8200   20.803   8.3097   19.813   7.9601 0.9905243 11.50715 
1 1 1   25   45    1 o   17.884   5.0343   4.1622   1.9670   5.0319   3.2932   2.8723   4.8845   18.967   6.8072   16.802   7.4187 2.165407 10.06856 
1 1 1   25   45    2 o   26.018   5.3516   10.355   2.2210   14.518   4.6356   6.5249   4.2639   31.596   7.4487   20.440   7.6860 11.15526 10.70310 
1 1 1   25   45    3 o   14.045   4.8061  -2.7431   2.8252  -4.2148   5.1118  -0.9247   6.3160   12.762   6.2174   15.327   7.3306 -2.565045 9.612129 
1 1 1   25   45    4 o   19.756   5.7783   6.4094   2.6447   6.7768   4.8507   5.9689   5.8153   20.272   8.0429   19.240   8.2986 1.031769 11.55657 
1 1 1   25   45    5 o   17.980   5.6996   3.9071   2.9354   0.5284   5.2040   8.2790   6.7338   15.184   7.0659   20.776   8.9452 -5.592483 11.39929 
1 1 1   25   45    6 o   18.126   5.5655   4.4886   2.6012   2.0214   4.6141   7.6769   5.9627   15.721   7.0551   20.531   8.6096 -4.810107 11.13105 
1 1 1   25   45    7 o   18.243   5.5491   4.2036   2.8509   7.8827   5.1026  -0.4547   6.4604   21.055   8.2820   15.430   7.3878 5.625437 11.09825 
1 1 1   25   45    8 o   14.553   4.7906   0.6308   2.2098   1.3179   3.2410  -0.8417   6.9458   13.766   6.0653   15.340   7.4169 -1.573779 9.581112 
1 1 1   25   46    0 o   16.985   7.4316   3.4099   4.7954   3.4099   4.7954  ?   ?    16.985   7.4316  ?   ?       ?      ? 
1 1 1   25   46    1 o   11.735   5.7671  -5.2531   4.6541  -5.2531   4.6541  ?   ?    11.735   5.7671  ?   ?       ?      ? 
1 1 1   25   46    2 o   12.907   6.1829  -2.3163   4.5404  -2.3163   4.5404  ?   ?    12.907   6.1829  ?   ?       ?      ? 
1 1 1   25   46    3 o   15.717   7.0194   2.1412   4.5189   2.1412   4.5189  ?   ?    15.717   7.0194  ?   ?       ?      ? 
1 1 1   25   46    4 o   19.393   7.7546   6.0979   4.5435   6.0979   4.5435  ?   ?    19.393   7.7546  ?   ?       ?      ? 
1 1 1   25   46    5 o   17.157   5.2127   3.0587   2.5661   6.8690   4.5496  -1.8708   5.8859   20.075   7.8386   14.238   6.8734 5.837708 10.42537 
1 1 1   25   46    6 o   14.304   4.8203  -0.6277   2.7077   0.1229   4.8722  -1.5667   6.0948   14.245   6.6861   14.364   6.9453 -0.1184139 9.640600 
1 1 1   25   47    0 o   17.975   7.2195   4.8660   3.9629   4.8660   3.9629  ?   ?    17.975   7.2195  ?   ?       ?      ? 
1 1 1   25   47    1 o   15.364   6.8884   2.1565   4.3899   2.1565   4.3899  ?   ?    15.364   6.8884  ?   ?       ?      ? 
1 1 1   25   47    2 o   18.030   6.6805   4.8107   3.1979   4.8107   3.1979  ?   ?    18.030   6.6805  ?   ?       ?      ? 
1 1 1   26    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   26    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   26    0    2 o   85.011   1.8014   72.419   3.0597   72.419   3.0597   72.419   3.0597   85.011   1.8014   85.011   1.8014 0.000000 0.000000 
1 1 1   26    0    3 o  231.508   3.3661  537.738   15.578  537.738   15.578  537.738   15.578  231.508   3.3661  231.508   3.3661 0.000000 0.000000 
1 1 1   26    0    4 o   8.5233   5.1523   0.7526   1.5759   0.7526   1.5759   0.7526   1.5759   8.5233   5.1523   8.5233   5.1523 0.000000 0.000000 
1 1 1   26    0    5 o   67.123   1.9096   45.208   2.5590   45.208   2.5590   45.208   2.5590   67.123   1.9096   67.123   1.9096 0.000000 0.000000 
1 1 1   26    0    6 o   64.896   2.1662   42.311   2.8047   42.311   2.8047   42.311   2.8047   64.896   2.1662   64.896   2.1662 0.000000 0.000000 
1 1 1   26    0    7 o   37.697   2.4538   14.417   1.8340   14.417   1.8340   14.417   1.8340   37.697   2.4538   37.697   2.4538 0.000000 0.000000 
1 1 1   26    0    8 o   70.182   2.1449   49.471   3.0044   49.471   3.0044   49.471   3.0044   70.182   2.1449   70.182   2.1449 0.000000 0.000000 
1 1 1   26    0    9 o  104.555   2.2309  109.664   4.6602  109.664   4.6602  109.664   4.6602  104.555   2.2309  104.555   2.2309 0.000000 0.000000 
1 1 1   26    0   10 o   34.348   2.4396   12.002   1.6589   12.002   1.6589   12.002   1.6589   34.348   2.4396   34.348   2.4396 0.000000 0.000000 
1 1 1   26    0   11 o   29.110   3.4814   8.8750   1.9784   8.8750   1.9784   8.8750   1.9784   29.110   3.4814   29.110   3.4814 0.000000 0.000000 
1 1 1   26    0   12 o  108.251   2.1046  117.559   4.5527  117.559   4.5527  117.559   4.5527  108.251   2.1046  108.251   2.1046 0.000000 0.000000 
1 1 1   26    0   13 o   7.0527   4.6788  -0.2673   1.6681  -0.2673   1.6681  -0.2673   1.6681   7.0527   4.6788   7.0527   4.6788 0.000000 0.000000 
1 1 1   26    0   14 o   62.651   2.5416   39.589   3.1734   39.589   3.1734   39.589   3.1734   62.651   2.5416   62.651   2.5416 0.000000 0.000000 
1 1 1   26    0   15 f   43.546   2.3602   19.191   2.0429   19.191   2.0429   19.191   2.0429   43.546   2.3602   43.546   2.3602 0.000000 0.000000 
1 1 1   26    0   16 o   88.437   2.2367   78.625   3.9506   78.625   3.9506   78.625   3.9506   88.437   2.2367   88.437   2.2367 0.000000 0.000000 
1 1 1   26    0   17 o   22.220   5.8294   5.9382   2.2333   5.9382   2.2333   5.9382   2.2333   22.220   5.8294   22.220   5.8294 0.000000 0.000000 
1 1 1   26    0   18 o   26.179   3.3348   7.0072   1.7572   7.0072   1.7572   7.0072   1.7572   26.179   3.3348   26.179   3.3348 0.000000 0.000000 
1 1 1   26    0   19 o   85.802   1.9625   74.011   3.3638   74.011   3.3638   74.011   3.3638   85.802   1.9625   85.802   1.9625 0.000000 0.000000 
1 1 1   26    0   20 o   52.784   2.5650   28.265   2.6941   28.265   2.6941   28.265   2.6941   52.784   2.5650   52.784   2.5650 0.000000 0.000000 
1 1 1   26    0   21 o   5.4344   3.8135  -1.2902   1.4838  -1.2902   1.4838  -1.2902   1.4838   5.4344   3.8135   5.4344   3.8135 0.000000 0.000000 
1 1 1   26    0   22 o   50.462   2.8591   26.001   2.8662   26.001   2.8662   26.001   2.8662   50.462   2.8591   50.462   2.8591 0.000000 0.000000 
1 1 1   26    0   23 o   46.804   2.6865   22.373   2.4975   22.373   2.4975   22.373   2.4975   46.804   2.6865   46.804   2.6865 0.000000 0.000000 
1 1 1   26    0   24 o   27.042   3.2718   7.7629   1.7265   7.7629   1.7265   7.7629   1.7265   27.042   3.2718   27.042   3.2718 0.000000 0.000000 
1 1 1   26    0   25 o   37.122   2.5951   14.171   1.9077   14.171   1.9077   14.171   1.9077   37.122   2.5951   37.122   2.5951 0.000000 0.000000 
1 1 1   26    0   26 o   57.254   2.6847   33.546   3.0597   33.546   3.0597   33.546   3.0597   57.254   2.6847   57.254   2.6847 0.000000 0.000000 
1 1 1   26    0   27 o   53.099   2.5583   28.834   2.7034   28.834   2.7034   28.834   2.7034   53.099   2.5583   53.099   2.5583 0.000000 0.000000 
1 1 1   26    0   28 o   31.448   4.4802   10.777   2.7341   10.777   2.7341   10.777   2.7341   31.448   4.4802   31.448   4.4802 0.000000 0.000000 
1 1 1   26    0   29 f   11.165   6.5018   1.9968   2.3531   1.9968   2.3531   1.9968   2.3531   11.165   6.5018   11.165   6.5018 0.000000 0.000000 
1 1 1   26    0   30 o   6.0674   4.1683  -0.6973   1.5544  -0.6973   1.5544  -0.6973   1.5544   6.0674   4.1683   6.0674   4.1683 0.000000 0.000000 
1 1 1   26    0   31 o   38.045   3.0794   15.286   2.3132   15.286   2.3132   15.286   2.3132   38.045   3.0794   38.045   3.0794 0.000000 0.000000 
1 1 1   26    0   32 o   29.573   5.1758   10.303   2.8017   10.303   2.8017   10.303   2.8017   29.573   5.1758   29.573   5.1758 0.000000 0.000000 
1 1 1   26    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   26    1    1 o   28.994   2.5669   8.5161   1.0398   10.119   2.0951   6.9366   2.0644   31.737   3.3007   26.251   3.9320 5.486048 5.133805 
1 1 1   26    1    2 o   99.863   1.4785   99.997   2.0826   98.040   4.3162  101.821   4.0243   98.909   2.1819  100.816   1.9959 -1.907166 2.957046 
1 1 1   26    1    3 o   58.522   1.4037   34.272   1.1606   32.480   2.2426   36.194   2.4054   56.939   1.9693   60.105   2.0010 -3.165535 2.807482 
1 1 1   26    1    4 o   12.261   3.4564   0.7545   0.9069   0.4301   1.8708   1.0598   1.7603   11.851   4.8857   12.671   4.8904 -0.8197842 6.912787 
1 1 1   26    1    5 o   94.339   1.4238   89.447   1.8880   76.576   3.7140  102.755   3.8400   87.405   2.1246  101.273   1.8959 -13.86868 2.847508 
1 1 1   26    1    6 o   68.088   1.2941   46.468   1.2439   47.103   2.4177   45.794   2.5620   68.572   1.7629   67.604   1.8949 0.9683762 2.588109 
1 1 1   26    1    7 f   50.861   1.4004   25.313   0.9855   20.174   1.6988   32.413   2.3470   44.865   1.8932   56.857   2.0640 -11.99145 2.800781 
1 1 1   26    1    8 o   71.386   1.2928   50.877   1.2988   58.890   2.7740   43.822   2.4422   76.653   1.8095   66.120   1.8468 10.53290 2.585522 
1 1 1   26    1    9 o   54.145   1.4937   29.366   1.1408   26.250   2.1903   32.754   2.3808   51.150   2.1411   57.141   2.0833 -5.990925 2.987352 
1 1 1   26    1   10 o   25.341   2.7241   6.7663   0.8999   3.7386   1.6865   10.230   1.9292   18.812   4.5300   31.869   3.0268 -13.05714 5.448154 
1 1 1   26    1   11 o   28.483   2.1509   8.1390   0.8429   5.5235   1.5299   11.348   1.8770   23.393   3.2698   33.573   2.7954 -10.17933 4.301874 
1 1 1   26    1   12 o   75.515   1.5334   57.361   1.6284   66.324   3.3515   48.891   3.1672   81.278   2.0618   69.753   2.2703 11.52437 3.066808 
1 1 1   26    1   13 o  148.548   1.8619  221.922   3.8840  217.341   7.2253  227.248   8.3988  146.962   2.4582  150.135   2.7971 -3.173477 3.723800 
1 1 1   26    1   14 o   71.176   1.3724   50.671   1.3722   47.865   2.5344   53.984   2.9921   69.052   1.8351   73.300   2.0410 -4.248184 2.744708 
1 1 1   26    1   15 f   63.471   1.4484   40.510   1.2987   42.830   2.6051   38.203   2.5897   65.292   1.9949   61.649   2.1003 3.642693 2.896755 
1 1 1   26    1   16 o   42.472   1.5518   18.205   0.9270   17.255   1.9323   19.080   1.7818   41.387   2.3344   43.558   2.0453 -2.170460 3.103650 
1 1 1   26    1   17 o  106.588   1.6055  114.437   2.4182  112.736   4.7094  116.232   4.9705  105.789   2.2258  107.385   2.3143 -1.595985 3.210978 
1 1 1   26    1   18 o  100.058   1.5828  100.947   2.2388  105.452   4.5588   96.599   4.3991  102.255   2.2292   97.862   2.2476 4.393501 3.165579 
1 1 1   26    1   19 o   89.653   1.4151   80.211   1.7739   90.685   4.0028   71.876   3.1857   94.818   2.1108   84.487   1.8853 10.33074 2.830151 
1 1 1   26    1   20 o   40.195   2.2625   16.526   1.2704   20.604   2.7003   12.902   2.3992   44.930   3.0050   35.459   3.3831 9.471130 4.524930 
1 1 1   26    1   21 o   25.079   2.5453   6.7445   0.8449   8.2944   1.6220   5.0596   1.7633   28.496   2.8461   21.662   4.2207 6.833914 5.090611 
1 1 1   26    1   22 o   34.403   2.4331   12.605   1.1276   8.6446   2.3071   16.392   2.2057   28.749   4.0124   40.057   2.7532 -11.30752 4.866198 
1 1 1   26    1   23 f   52.838   1.9592   28.612   1.4637   28.849   2.9030   28.370   2.9522   53.076   2.7348   52.600   2.8063 0.4754372 3.918457 
1 1 1   26    1   24 o   42.660   1.8502   18.646   1.1155   18.601   2.2764   18.690   2.1873   42.587   2.6726   42.733   2.5592 -0.1461945 3.700309 
1 1 1   26    1   25 o   11.424   3.3684   0.5744   0.9018   0.7096   1.8954   0.4516   1.7203   11.838   4.9021   11.010   4.6211 0.8280277 6.736874 
1 1 1   26    1   26 o   39.703   2.4328   16.609   1.3581   14.036   2.5835   19.461   2.8631   36.400   3.5488   43.006   3.3287 -6.606239 4.865645 
1 1 1   26    1   27 o   38.061   2.3003   15.231   1.2378   15.265   2.4453   15.197   2.5068   38.129   3.2066   37.992   3.2990 0.1373215 4.600635 
1 1 1   26    1   28 o   19.181   4.0595   4.5029   1.1953   5.5972   2.5436   3.5328   2.2548   21.228   5.8199   17.135   5.6611 4.092283 8.119035 
1 1 1   26    1   29 o   32.216   2.3927   11.142   1.0869   9.9072   2.0828   12.491   2.2733   30.318   3.4350   34.115   3.3318 -3.797295 4.785369 
1 1 1   26    1   30 o   20.504   3.5756   5.2134   1.0592   6.2116   1.7572   3.6987   2.6665   23.844   3.6848   17.164   6.1288 6.679588 7.151244 
1 1 1   26    1   31 o   20.819   3.7212   5.4983   1.1089   6.3222   2.1350   4.6080   2.3071   22.843   4.8229   18.796   5.6683 4.047756 7.442479 
1 1 1   26    1   32 f   12.340   3.5536  -0.1545   1.2436   2.7894   1.9200  -5.5665   3.5297   14.931   5.2135   9.7494   4.8303 5.181098 7.107168 
1 1 1   26    2    0 o  118.505   3.2352  141.042   7.6677  141.042   7.6677  ?   ?   118.505   3.2352  ?   ?       ?      ? 
1 1 1   26    2    1 o   59.112   1.5363   34.998   1.2803   35.362   2.6911   34.667   2.4422   59.400   2.2652   58.824   2.0759 0.5755692 3.072533 
1 1 1   26    2    2 o   79.109   1.5346   62.705   1.7150   58.279   3.3608   67.317   3.5021   76.256   2.2036   81.962   2.1364 -5.705284 3.069217 
1 1 1   26    2    3 o  115.345   1.4629  133.353   2.3853  130.474   4.8046  136.191   4.7370  114.104   2.1054  116.586   2.0316 -2.481544 2.925705 
1 1 1   26    2    4 o   80.613   1.4323   65.135   1.6319   68.235   3.2840   62.073   3.2440   82.523   1.9897   78.703   2.0609 3.820221 2.864697 
1 1 1   26    2    5 o  106.598   1.5606  112.935   2.3152  104.709   4.1134  123.525   5.2961  102.219   2.0121  110.976   2.3862 -8.757271 3.121232 
1 1 1   26    2    6 o   68.262   1.4056   46.807   1.3505   44.578   2.8078   48.872   2.6020   66.684   2.1053   69.841   1.8628 -3.157173 2.811121 
1 1 1   26    2    7 o   69.489   1.5088   48.487   1.4760   55.228   3.0259   42.068   2.8815   74.218   2.0385   64.759   2.2248 9.459808 3.017517 
1 1 1   26    2    8 o   51.911   1.5424   27.002   1.1264   27.617   2.4115   26.462   2.1135   52.456   2.2986   51.366   2.0573 1.089905 3.084862 
1 1 1   26    2    9 o   45.429   1.7127   20.833   1.0875   25.221   2.2333   16.669   2.1197   50.130   2.2275   40.727   2.6023 9.403149 3.425478 
1 1 1   26    2   10 o   63.359   1.3341   40.005   1.1887   45.616   2.5866   35.233   2.1995   67.441   1.9177   59.276   1.8553 8.165096 2.668290 
1 1 1   26    2   11 o   61.872   1.5036   38.354   1.3011   37.534   2.3808   39.343   2.8692   61.164   1.9463   62.580   2.2924 -1.416912 3.007196 
1 1 1   26    2   12 o   42.820   1.7820   18.362   1.0654   17.569   1.9261   19.344   2.3839   41.810   2.3034   43.829   2.7195 -2.018921 3.563903 
1 1 1   26    2   13 o  117.391   1.6984  137.934   2.8057  125.445   5.2101  152.506   6.0795  111.683   2.3325  123.099   2.4693 -11.41618 3.396818 
1 1 1   26    2   14 o   75.023   1.4673   56.251   1.5469   51.785   2.8508   61.551   3.3823   71.800   1.9852   78.246   2.1613 -6.445641 2.934686 
1 1 1   26    2   15 o   54.467   1.7699   30.228   1.3394   36.670   2.6788   23.786   2.6788   60.381   2.2182   48.554   2.7586 11.82727 3.539827 
1 1 1   26    2   16 o   69.683   1.5830   48.803   1.5571   53.287   3.2502   44.679   2.9891   72.751   2.2338   66.615   2.2435 6.136574 3.165939 
1 1 1   26    2   17 o   50.254   1.6614   24.728   1.1118   29.270   2.9153   21.928   1.7971   53.809   2.7090   46.699   1.9242 7.109879 3.322793 
1 1 1   26    2   18 o   49.139   1.6238   24.079   1.1162   19.848   2.0122   29.350   2.5068   44.355   2.2683   53.924   2.3243 -9.569839 3.247691 
1 1 1   26    2   19 f   17.580   2.9595   3.1812   0.8408   5.6586   1.7019   0.7619   1.6620   23.488   3.6229   11.673   4.6807 11.81459 5.919002 
1 1 1   26    2   20 o   15.139   4.0120   1.9822   1.1652   1.7357   2.3839   2.2180   2.2794   14.789   5.6946   15.488   5.6530 -0.6991367 8.024025 
1 1 1   26    2   21 o   52.433   1.4840   27.841   1.0987   26.806   2.2333   28.843   2.1627   51.452   2.1703   53.414   2.0244 -1.961971 2.967921 
1 1 1   26    2   22 o   21.569   3.5674   5.1523   1.0691   4.4759   2.0306   5.9044   2.2579   20.056   5.0594   23.082   5.0307 -3.025896 7.134815 
1 1 1   26    2   23 o   16.511   4.2260   2.4674   1.3655   3.9629   2.4023   0.4977   3.1642   18.750   5.8106   14.271   6.1379 4.478698 8.452042 
1 1 1   26    2   24 o   16.472   3.3685   2.9524   0.8932   1.4838   1.8401   4.3377   1.7357   13.172   5.0221   19.771   4.4906 -6.599707 6.736992 
1 1 1   26    2   25 o   40.417   2.4437   17.192   1.3908   15.468   2.7832   18.914   2.7802   38.284   3.6350   42.550   3.2669 -4.266266 4.887352 
1 1 1   26    2   26 o   54.213   2.1058   30.874   1.5911   34.293   3.0443   27.132   3.3331   57.616   2.6419   50.811   3.2799 6.805252 4.211616 
1 1 1   26    2   27 o   41.089   2.5152   18.266   1.4002   12.214   2.7402   24.588   2.8631   33.612   4.0763   48.567   2.9476 -14.95517 5.030356 
1 1 1   26    2   28 o   25.826   3.1573   7.6009   1.0079   7.8459   1.6251   7.2008   2.6542   27.308   2.9755   24.343   5.5697 2.965069 6.314694 
1 1 1   26    2   29 o   13.855   4.0122   1.4110   1.2762   2.3316   2.0214  -0.1659   3.4621   14.488   5.3199   13.222   6.0075 1.265928 8.024405 
1 1 1   26    2   30 o   37.632   2.4228   15.292   1.2869   15.154   2.4822   15.440   2.6726   37.553   3.3049   37.710   3.5437 -0.1569023 4.845600 
1 1 1   26    2   31 o   47.779   2.1807   24.280   1.4542   21.535   2.5928   27.786   3.3116   44.948   2.8842   50.611   3.2717 -5.662457 4.361442 
1 1 1   26    2   32 f   18.692   5.1010   4.8611   1.5578   9.7137   5.3944   2.8907   2.1903   22.255   8.5670   15.128   5.5395 7.126426 10.20192 
1 1 1   26    3    0 o  133.877   3.5475  180.182   9.4986  180.182   9.4986  ?   ?   133.877   3.5475  ?   ?       ?      ? 
1 1 1   26    3    1 f   70.662   1.4591   50.081   1.4535   48.688   3.0136   51.379   2.8078   69.705   2.1617   71.619   1.9602 -1.913528 2.918135 
1 1 1   26    3    2 o   56.153   1.5883   31.445   1.2519   25.989   2.3316   37.770   2.7034   50.918   2.2896   61.389   2.2018 -10.47088 3.176539 
1 1 1   26    3    3 o   93.935   1.3915   88.149   1.8433   79.279   3.4990   98.024   3.8953   88.956   1.9667   98.915   1.9690 -9.958946 2.782983 
1 1 1   26    3    4 o   33.251   1.9760   11.466   0.8721   9.1392   2.0122   13.246   1.5391   30.146   3.3373   36.355   2.1168 -6.208120 3.951991 
1 1 1   26    3    5 o   39.672   1.6248   15.771   0.9109   14.979   1.7725   16.607   1.8739   38.649   2.2931   40.695   2.3024 -2.045860 3.249537 
1 1 1   26    3    6 o   38.734   1.8643   15.196   1.0083   12.611   2.0367   17.732   1.9968   35.428   2.8745   42.041   2.3748 -6.613392 3.728595 
1 1 1   26    3    7 o   54.326   1.4938   29.522   1.1443   27.885   2.1627   31.362   2.4299   52.735   2.0505   55.917   2.1728 -3.182442 2.987616 
1 1 1   26    3    8 o  101.015   1.4390  102.341   2.0550   98.501   4.0765  106.245   4.1441   99.100   2.0568  102.929   2.0131 -3.828537 2.878006 
1 1 1   26    3    9 o   67.522   1.4523   45.587   1.3826   40.916   2.6173   50.817   2.9307   63.867   2.0490   71.176   2.0588 -7.308205 2.904670 
1 1 1   26    3   10 o   83.142   1.3875   69.444   1.6277   65.864   3.3116   72.905   3.2010   81.021   2.0437   85.264   1.8771 -4.243019 2.774935 
1 1 1   26    3   11 o   79.718   1.3574   63.745   1.5238   63.965   3.2225   63.547   2.8907   79.835   2.0182   79.601   1.8158 0.2340164 2.714835 
1 1 1   26    3   12 o   48.228   1.5248   23.358   1.0394   23.169   2.0337   23.556   2.1258   48.032   2.1170   48.424   2.1950 -0.3918228 3.049567 
1 1 1   26    3   13 o   69.925   1.3873   48.533   1.3547   42.913   2.4177   55.695   3.0812   65.389   1.8487   74.460   2.0690 -9.070946 2.774616 
1 1 1   26    3   14 o   45.256   1.7149   20.455   1.0894   17.391   1.9999   24.121   2.3931   41.565   2.4057   48.947   2.4446 -7.381866 3.429785 
1 1 1   26    3   15 o   29.407   2.3493   8.7752   0.9709   8.9856   1.8401   8.5402   2.0552   29.807   3.0867   29.007   3.5425 0.7998581 4.698656 
1 1 1   26    3   16 o   86.718   1.6147   75.635   1.9742   73.501   3.7478   78.010   4.1718   85.451   2.1930   87.985   2.3707 -2.533783 3.229478 
1 1 1   26    3   17 o   58.588   1.5240   34.590   1.2597   33.899   2.6051   35.236   2.4392   58.004   2.2456   59.172   2.0611 -1.167206 3.048061 
1 1 1   26    3   18 o   84.693   1.4375   71.423   1.6844   79.190   3.9444   65.633   2.9399   88.606   2.2258   80.781   1.8197 7.824944 2.874995 
1 1 1   26    3   19 o   52.677   1.5963   28.073   1.1807   33.058   2.4422   23.409   2.2856   57.239   2.1334   48.115   2.3751 9.124050 3.192575 
1 1 1   26    3   20 o   40.079   1.8265   16.287   1.0329   18.045   2.1504   14.663   1.9876   42.164   2.5500   37.993   2.6157 4.171070 3.653008 
1 1 1   26    3   21 o   25.963   2.8260   7.0476   1.0061   5.6955   1.8371   8.6845   2.2241   23.027   4.1395   28.898   3.8482 -5.870987 5.651944 
1 1 1   26    3   22 o   22.166   3.7259   5.5219   1.1551   6.2638   2.2303   4.7247   2.3962   23.871   4.8403   20.461   5.6657 3.409513 7.451801 
1 1 1   26    3   23 f   49.983   1.8661   25.391   1.2987   27.138   2.9460   24.014   2.3224   51.412   2.8651   48.554   2.3916 2.857967 3.732104 
1 1 1   26    3   24 o   46.555   1.8147   22.160   1.1771   22.502   2.6235   21.882   2.1350   46.775   2.8044   46.334   2.3039 0.4402580 3.629429 
1 1 1   26    3   25 o   18.265   3.6553   3.8257   0.9847   3.6311   1.8801   4.0397   2.0675   17.825   5.0459   18.706   5.2901 -0.8806438 7.310685 
1 1 1   26    3   26 o   60.220   1.8411   37.523   1.5621   34.136   3.1396   40.876   3.1089   57.413   2.7342   63.028   2.4663 -5.615067 3.682173 
1 1 1   26    3   27 o   44.725   1.8867   20.686   1.1918   21.396   2.4760   20.026   2.2979   45.432   2.7250   44.017   2.6102 1.414471 3.773396 
1 1 1   26    3   28 o   28.785   2.7188   8.7457   1.0736   6.1348   1.8340   12.432   2.5897   23.745   3.8619   33.826   3.8280 -10.08133 5.437626 
1 1 1   26    3   29 o   41.569   2.1365   18.218   1.2457   16.638   2.2733   20.134   2.7556   39.712   2.8622   43.427   3.1727 -3.715073 4.272969 
1 1 1   26    3   30 o   32.786   2.5567   11.681   1.1768   11.228   2.1811   12.211   2.5559   32.268   3.3797   33.303   3.8373 -1.034943 5.113422 
1 1 1   26    3   31 o   23.196   3.6169   6.9116   1.2174   9.4771   2.2856   3.9875   2.6051   29.054   3.9333   17.339   6.0710 11.71548 7.233793 
1 1 1   26    3   32 o   25.545   4.7224   9.3825   1.7272   11.827   3.8123   7.3574   3.1580   28.657   6.7543   22.432   6.6019 6.224232 9.444885 
1 1 1   26    4    0 f   56.385   1.4196   31.798   1.0986   32.204   2.5682   31.494   1.9200   56.685   2.2653   56.084   1.7117 0.6013145 2.839292 
1 1 1   26    4    1 o   55.207   1.4889   30.386   1.1570   33.761   2.5006   27.479   2.1535   58.044   2.1541   52.371   2.0560 5.673203 2.977773 
1 1 1   26    4    2 o   24.135   2.7842   6.1195   0.8942   4.6817   1.8954   7.4035   1.6927   21.123   4.6140   27.147   3.1176 -6.024437 5.568475 
1 1 1   26    4    3 o   51.371   1.5337   26.419   1.1130   24.852   2.1504   28.100   2.3071   49.795   2.1592   52.947   2.1786 -3.152084 3.067375 
1 1 1   26    4    4 o   84.433   1.4149   71.624   1.6821   75.863   3.2717   67.139   3.4621   87.021   1.8798   81.845   2.1151 5.176231 2.829712 
1 1 1   26    4    5 o   61.669   1.4702   38.173   1.2547   37.663   2.8385   38.578   2.2487   61.282   2.3160   62.057   1.8118 -0.7749405 2.940474 
1 1 1   26    4    6 o  185.846   2.0083  346.669   5.2695  357.547   10.992  336.651   10.122  188.621   2.9137  183.072   2.7646 5.549484 4.016501 
1 1 1   26    4    7 o   82.070   1.3965   67.926   1.6070   60.408   3.3055   75.040   3.1273   77.607   2.1296   86.532   1.8070 -8.925835 2.792954 
1 1 1   26    4    8 o   71.454   1.4753   51.240   1.4874   51.908   2.8754   50.525   3.0812   71.945   1.9983   70.963   2.1710 0.9825363 2.950691 
1 1 1   26    4    9 o   71.732   1.3403   51.653   1.3507   50.639   2.8723   52.553   2.5498   71.054   2.0212   72.410   1.7606 -1.356590 2.680526 
1 1 1   26    4   10 o   43.424   1.4249   18.980   0.8660   22.951   1.7940   15.274   1.6742   47.838   1.8751   39.009   2.1460 8.829815 2.849787 
1 1 1   26    4   11 f   32.868   2.0590   10.720   0.9441   8.8074   1.6773   13.182   2.1596   29.572   2.8360   36.164   2.9859 -6.592089 4.118073 
1 1 1   26    4   12 o   32.231   2.0377   10.559   0.9174   11.830   1.7725   9.1945   1.9016   34.285   2.5850   30.178   3.1506 4.106583 4.075355 
1 1 1   26    4   13 o   58.387   1.5081   33.835   1.2281   29.844   2.1811   38.978   2.8109   54.513   2.0006   62.261   2.2573 -7.748604 3.016251 
1 1 1   26    4   14 o   29.990   2.3000   9.1135   0.9730   9.9809   1.9661   8.2637   1.9261   31.417   3.1290   28.562   3.3719 2.855671 4.600007 
1 1 1   26    4   15 o   57.565   1.5009   33.041   1.2093   36.793   2.7095   30.016   2.1842   60.474   2.2402   54.655   1.9982 5.818645 3.001868 
1 1 1   26    4   16 o   23.628   2.6064   5.8635   0.8188   3.7786   1.5575   8.1746   1.7265   18.845   4.2357   28.410   3.0385 -9.564491 5.212825 
1 1 1   26    4   17 o   47.357   1.8867   22.658   1.2618   23.018   2.6143   22.321   2.4392   47.707   2.7399   47.006   2.5945 0.7008705 3.773424 
1 1 1   26    4   18 o   73.028   1.5055   53.120   1.5367   65.913   3.4499   42.845   2.7709   80.861   2.1332   65.195   2.1251 15.66531 3.011092 
1 1 1   26    4   19 o   30.889   2.2483   10.050   0.9358   12.712   1.7910   7.1363   1.9599   35.427   2.5277   26.350   3.7190 9.076918 4.496678 
1 1 1   26    4   20 f   56.258   1.8137   32.082   1.4392   33.368   3.0351   30.923   2.7371   57.300   2.6485   55.216   2.4786 2.084511 3.627370 
1 1 1   26    4   21 o   46.871   1.6702   22.234   1.1021   21.049   2.0613   23.596   2.3685   45.562   2.2621   48.180   2.4580 -2.617508 3.340487 
1 1 1   26    4   22 o   17.030   3.7257   3.1220   1.0305   1.9876   2.2671   4.0673   1.8893   14.911   5.6049   19.150   4.9099 -4.238849 7.451313 
1 1 1   26    4   23 o   41.421   1.8109   17.475   1.0576   16.306   1.9968   18.791   2.2487   39.974   2.4976   42.868   2.6228 -2.894135 3.621768 
1 1 1   26    4   24 o   38.866   2.1632   15.447   1.1731   13.729   2.0890   17.649   2.6757   36.509   2.8609   41.223   3.2454 -4.713600 4.326333 
1 1 1   26    4   25 o   36.247   2.5815   13.945   1.3114   15.093   2.5283   12.709   2.7249   37.966   3.3296   34.527   3.9460 3.439602 5.163074 
1 1 1   26    4   26 o   14.053   4.0304   1.3858   1.2754   0.4024   2.5129   2.3992   2.5897   12.589   5.4428   15.518   5.9458 -2.928549 8.060819 
1 1 1   26    4   27 o   21.450   3.8309   5.3488   1.1808   3.4007   2.1135   7.8152   2.6757   17.079   5.4744   25.821   5.3604 -8.741257 7.661777 
1 1 1   26    4   28 o   32.383   2.0186   11.009   0.9215   9.9441   1.8278   12.091   1.8586   30.738   2.9733   34.027   2.7310 -3.289598 4.037152 
1 1 1   26    4   29 o   40.991   1.9028   17.534   1.0942   19.068   2.4115   16.260   2.0029   42.515   2.8361   39.466   2.5376 3.049507 3.805586 
1 1 1   26    4   30 o   31.411   3.0961   11.165   1.3736   11.585   2.8539   10.777   2.6481   31.898   4.4735   30.924   4.2816 0.9740391 6.192298 
1 1 1   26    4   31 o   30.837   2.7363   10.631   1.1923   10.174   2.3132   11.118   2.4607   30.186   3.8317   31.488   3.9073 -1.302492 5.472526 
1 1 1   26    4   32 o   15.529   4.7559   2.7079   1.7533   5.2009   4.7647   1.2564   2.7740   17.956   7.6206   13.102   5.6922 4.854482 9.511818 
1 1 1   26    5    0 o   95.122   2.1606   0.0000   0.0000  ?   ?    90.670   4.1103  ?   ?    95.122   2.1606      ?      ? 
1 1 1   26    5    1 o   26.696   2.3477   7.1337   0.8829   7.8213   1.8954   6.5341   1.6527   27.892   3.3978   25.500   3.2407 2.392107 4.695392 
1 1 1   26    5    2 o   41.994   1.6687   18.253   0.9431   24.690   1.8893   11.836   1.8831   49.645   1.9028   34.342   2.7417 15.30341 3.337308 
1 1 1   26    5    3 o   41.731   1.7408   17.691   1.0068   13.557   2.0029   21.870   2.0244   36.751   2.7250   46.710   2.1670 -9.958771 3.481606 
1 1 1   26    5    4 o  135.642   1.6691  184.528   3.2008  191.094   6.4512  178.062   6.3529  138.041   2.3367  133.243   2.3839 4.797577 3.338166 
1 1 1   26    5    5 o   62.682   1.4397   39.512   1.2676   33.577   2.4945   45.644   2.5774   57.872   2.1552   67.493   1.9094 -9.620781 2.879329 
1 1 1   26    5    6 o   32.885   1.7394   10.793   0.8028   11.717   1.7664   10.024   1.4715   34.161   2.5854   31.609   2.3277 2.551697 3.478857 
1 1 1   26    5    7 o   69.159   1.4572   48.178   1.4160   43.681   2.9061   52.451   2.7617   65.983   2.2022   72.334   1.9090 -6.350883 2.914410 
1 1 1   26    5    8 o   34.449   1.8706   11.953   0.8820   11.744   2.0552   12.110   1.5452   34.160   3.0082   34.738   2.2241 -0.5782242 3.741103 
1 1 1   26    5    9 o   66.191   1.5693   44.102   1.4604   50.528   2.9676   37.875   2.8754   70.966   2.0908   61.416   2.3409 9.550694 3.138694 
1 1 1   26    5   10 o   57.890   1.3855   33.635   1.1334   32.797   2.2948   34.452   2.2395   57.172   2.0069   58.607   1.9106 -1.434650 2.770920 
1 1 1   26    5   11 o   40.778   1.6519   16.525   0.9380   14.930   1.6620   18.592   2.1535   38.559   2.1551   42.997   2.5042 -4.438126 3.303881 
1 1 1   26    5   12 o   46.674   1.6883   22.392   1.0768   17.940   2.3163   26.259   2.0122   42.200   2.7444   51.147   1.9670 -8.946503 3.376529 
1 1 1   26    5   13 o   60.290   1.3920   36.422   1.1840   38.649   2.5006   34.419   2.2487   62.030   2.0156   58.549   1.9204 3.480991 2.783981 
1 1 1   26    5   14 f   13.298   3.4944   1.4139   0.8786   1.6251   1.6220   1.1643   1.9169   13.469   4.7830   13.127   5.0958 0.3414125 6.988863 
1 1 1   26    5   15 o   51.292   1.5570   26.561   1.1211   28.029   2.1412   24.948   2.3531   52.808   2.0273   49.776   2.3637 3.032337 3.114053 
1 1 1   26    5   16 o   66.334   1.4633   43.703   1.3569   53.361   3.0628   36.022   2.4361   72.823   2.1029   59.845   2.0353 12.97787 2.926574 
1 1 1   26    5   17 o   18.471   3.4225   3.4645   0.8899   5.4067   2.2303   2.1750   1.4807   22.391   5.0937   14.551   4.5724 7.839595 6.844910 
1 1 1   26    5   18 o   32.143   2.2540   10.595   1.0068   11.314   1.8678   9.7536   2.1842   33.401   2.7960   30.884   3.5362 2.517708 4.507967 
1 1 1   26    5   19 o   36.588   1.7415   13.556   0.8894   17.013   1.8893   10.482   1.6804   41.024   2.3026   32.151   2.6133 8.873016 3.482997 
1 1 1   26    5   20 f   33.817   2.4082   11.744   1.1390   11.710   2.0982   11.784   2.4914   33.841   3.1001   33.793   3.6862 0.4758453E-01 4.816481 
1 1 1   26    5   21 o   20.449   3.1417   4.5961   0.9413   7.1547   1.9139   2.1197   1.8524   26.270   3.6426   14.629   5.1197 11.64141 6.283311 
1 1 1   26    5   22 o   50.036   1.7537   25.391   1.2363   28.622   2.6358   22.536   2.3286   53.020   2.4856   47.051   2.4745 5.969357 3.507371 
1 1 1   26    5   23 o   10.955   3.3447   0.1075   0.8957  -0.1167   1.4899   0.4454   2.2456   9.5537   4.1615   12.357   5.2373 -2.803371 6.689375 
1 1 1   26    5   24 o   64.858   1.7287   42.639   1.5632   39.362   2.7924   46.808   3.5512   62.160   2.2462   67.556   2.6284 -5.396439 3.457402 
1 1 1   26    5   25 o   13.925   3.8074   1.5649   1.0831   0.6021   2.0091   2.6911   2.3501   11.903   4.9948   15.946   5.7478 -4.043115 7.614794 
1 1 1   26    5   26 o   20.484   3.3314   4.7808   0.9479   3.8431   1.7971   5.8276   2.0060   18.261   4.8411   22.707   4.5777 -4.446041 6.662712 
1 1 1   26    5   27 o   59.864   1.7451   36.812   1.4724   33.439   2.7679   40.646   3.1457   56.974   2.4291   62.755   2.5064 -5.781017 3.490298 
1 1 1   26    5   28 o   40.171   2.4448   17.429   1.3350   16.214   3.0751   18.361   2.3593   38.473   3.9964   41.869   2.8175 -3.395718 4.889699 
1 1 1   26    5   29 o   13.001   3.7537   0.8186   1.1677   3.1857   2.5467  -1.1858   2.1565   16.216   5.9696   9.7871   4.5523 6.428537 7.507303 
1 1 1   26    5   30 o   38.623   2.3536   16.078   1.2853   16.463   2.6112   15.704   2.5313   39.067   3.3419   38.179   3.3151 0.8886909 4.707269 
1 1 1   26    5   31 o   9.7749   3.3687  -2.4084   1.2469  -1.9876   1.8770  -3.2410   3.7140   8.2804   3.9688   11.269   5.4444 -2.988992 6.737408 
1 1 1   26    6    0 o   25.662   2.5298   6.6260   0.9176   6.5249   1.8586   6.7246   1.8125   25.466   3.6492   25.858   3.5046 -0.3928699 5.059508 
1 1 1   26    6    1 o   80.724   1.3687   65.290   1.5621   63.345   3.1181   67.243   3.1304   79.517   1.9606   81.931   1.9104 -2.414078 2.737458 
1 1 1   26    6    2 o   40.549   1.7120   16.389   0.9729   17.802   2.1565   15.228   1.7725   42.125   2.5597   38.973   2.2740 3.151451 3.423940 
1 1 1   26    6    3 o  116.443   1.6824  136.064   2.7569  134.507   5.8245  137.463   5.2347  115.791   2.5151  117.096   2.2352 -1.304649 3.364805 
1 1 1   26    6    4 o   96.945   1.4323   93.544   1.9516  106.411   4.2701   82.714   3.5942  103.038   2.0721   90.853   1.9781 12.18562 2.864656 
1 1 1   26    6    5 o   93.323   1.4773   87.626   1.9369   81.675   4.0335   93.125   3.7263   90.246   2.2347   96.399   1.9328 -6.152405 2.954592 
1 1 1   26    6    6 o  123.809   1.5101  153.018   2.6255  164.155   5.7446  143.643   4.8353  127.920   2.2454  119.698   2.0198 8.222427 3.020172 
1 1 1   26    6    7 o  109.045   1.5800  117.977   2.4117  100.970   4.3438  139.204   5.4221  100.321   2.1649  117.769   2.3020 -17.44768 3.160093 
1 1 1   26    6    8 o   48.059   1.6498   22.747   1.0967   30.941   2.5467   16.549   1.9261   55.519   2.2935   40.598   2.3722 14.92157 3.299636 
1 1 1   26    6    9 o   75.509   1.4045   57.162   1.4990   58.734   3.0751   55.668   2.9245   76.519   2.0094   74.500   1.9628 2.018578 2.808917 
1 1 1   26    6   10 o   57.448   1.3455   32.821   1.0827   40.160   2.3869   26.729   1.9814   63.276   1.8861   51.620   1.9193 11.65667 2.690927 
1 1 1   26    6   11 o   60.299   1.4456   36.780   1.2068   33.986   2.6604   39.100   2.2088   58.158   2.2872   62.441   1.7687 -4.283039 2.891275 
1 1 1   26    6   12 o   93.887   1.4909   88.062   1.9673   96.365   4.2977   81.052   3.6280   97.929   2.1943   89.845   2.0191 8.084511 2.981863 
1 1 1   26    6   13 o   58.656   1.5345   34.293   1.2615   38.701   2.8109   30.705   2.2886   62.033   2.2656   55.280   2.0701 6.752998 3.068915 
1 1 1   26    6   14 o   71.178   1.5104   50.746   1.5153   55.434   3.2348   46.614   2.8508   74.253   2.1782   68.104   2.0930 6.148476 3.020817 
1 1 1   26    6   15 o   27.492   2.2199   7.6715   0.8568   7.9503   1.6251   7.3605   1.8125   28.047   2.8971   26.937   3.3643 1.109968 4.439759 
1 1 1   26    6   16 o   61.989   1.5583   38.632   1.3557   37.869   2.5160   39.524   2.9399   61.354   2.0504   62.623   2.3473 -1.269192 3.116693 
1 1 1   26    6   17 o   52.966   1.4804   28.392   1.1005   25.531   2.2641   31.098   2.1412   50.329   2.2493   55.604   1.9254 -5.274811 2.960805 
1 1 1   26    6   18 o   40.014   2.1226   16.220   1.1717   22.183   2.5835   11.271   2.1443   46.772   2.7619   33.256   3.2239 13.51556 4.245147 
1 1 1   26    6   19 o   54.275   1.6576   29.818   1.2680   30.216   2.4330   29.384   2.6481   54.685   2.2246   53.865   2.4580 0.8198853 3.315216 
1 1 1   26    6   20 o   58.857   1.7149   35.287   1.4170   32.142   2.9276   38.237   2.7464   56.242   2.6027   61.472   2.2338 -5.229706 3.429872 
1 1 1   26    6   21 o   13.989   3.3008   1.8986   0.7727   1.1028   1.3793   2.9123   1.7572   11.602   4.3697   16.377   4.9485 -4.774611 6.601685 
1 1 1   26    6   22 o   34.013   2.5582   12.148   1.2088   14.524   2.3992   9.7352   2.4361   37.543   3.1954   30.483   3.9959 7.059994 5.116385 
1 1 1   26    6   23 o   53.363   1.6941   28.893   1.2643   27.525   2.2979   30.566   2.8109   52.041   2.2077   54.685   2.5701 -2.643826 3.388123 
1 1 1   26    6   24 o   39.529   2.2290   16.371   1.2225   14.405   2.6081   18.106   2.3009   37.098   3.5152   41.960   2.7418 -4.862328 4.458014 
1 1 1   26    6   25 o   62.686   1.6344   40.093   1.4359   41.647   3.1457   38.787   2.6419   63.701   2.4691   61.671   2.1419 2.030022 3.268721 
1 1 1   26    6   26 o   61.389   1.8635   38.979   1.6155   37.528   3.2778   40.391   3.1857   60.194   2.7227   62.585   2.5451 -2.390347 3.727001 
1 1 1   26    6   27 o   17.354   3.5961   3.1356   1.0452   6.3498   2.4299   0.7096   1.8340   23.153   5.3508   11.555   4.8058 11.59793 7.192127 
1 1 1   26    6   28 o   42.233   2.1594   18.830   1.2862   18.997   2.6911   18.678   2.4637   42.318   3.1796   42.148   2.9227 0.1696014 4.318785 
1 1 1   26    6   29 o   15.966   3.8387   2.9968   1.0829   4.3776   2.2241   1.6865   2.1105   18.614   5.5559   13.319   5.2985 5.294956 7.677377 
1 1 1   26    6   30 o   21.124   3.8183   5.5090   1.1221   6.2976   2.6358   4.9244   1.9538   22.072   5.8682   20.175   4.8867 1.896055 7.636521 
1 1 1   26    6   31 o   10.253   3.4720  -1.2006   1.0945  -1.4070   1.5821  -0.7373   3.5512   7.9278   3.7460   12.577   5.8469 -4.649697 6.943938 
1 1 1   26    7    0 o   27.282   2.6198   8.2579   0.8721   4.4575   1.8739   11.566   1.6312   20.602   4.6569   33.962   2.4015 -13.35984 5.239630 
1 1 1   26    7    1 o   90.949   2.0401   0.0000   0.0000  ?   ?    82.886   3.7110  ?   ?    90.949   2.0401      ?      ? 
1 1 1   26    7    2 o  106.495   1.5018  113.718   2.2591  115.510   4.4206  111.845   4.6203  107.361   2.0588  105.630   2.1870 1.731369 3.003589 
1 1 1   26    7    3 f   51.509   1.3206   26.590   0.9615   25.866   1.9354   27.304   1.9108   50.811   1.9045   52.208   1.8300 -1.396767 2.641189 
1 1 1   26    7    4 o   17.536   3.2020   3.2213   0.7957   3.2379   1.7326   3.2072   1.4715   17.597   4.7939   17.475   4.2460 0.1219101 6.403909 
1 1 1   26    7    5 o   65.398   1.3534   42.826   1.2508   40.827   2.4299   44.946   2.5774   63.827   1.9035   66.969   1.9243 -3.141220 2.706758 
1 1 1   26    7    6 o   29.104   2.0813   8.4113   0.8467   9.9809   1.9200   7.1731   1.5145   31.496   3.0480   26.712   2.8349 4.784292 4.162518 
1 1 1   26    7    7 o   45.941   1.4920   21.229   0.9654   18.991   1.9292   23.470   1.9323   43.503   2.2173   48.378   1.9971 -4.874519 2.984096 
1 1 1   26    7    8 o  111.429   2.2221   0.0000   0.0000  ?   ?   124.613   4.9521  ?   ?   111.429   2.2221      ?      ? 
1 1 1   26    7    9 o   53.483   1.5879   28.470   1.1917   33.144   2.6358   24.613   2.1750   57.450   2.2940   49.516   2.1962 7.934052 3.175788 
1 1 1   26    7   10 o   69.227   1.4486   48.050   1.4141   49.207   2.9798   47.005   2.6911   70.010   2.1282   68.445   1.9659 1.565086 2.897190 
1 1 1   26    7   11 o   32.928   2.1626   11.016   0.9879   10.190   2.1627   11.710   1.8186   31.750   3.4059   34.107   2.6660 -2.357712 4.325233 
1 1 1   26    7   12 o   52.162   1.6740   27.233   1.2290   31.242   2.6419   23.747   2.2979   55.733   2.3701   48.590   2.3645 7.142979 3.347906 
1 1 1   26    7   13 o   31.704   2.3798   10.209   1.0531   12.681   2.2057   7.9503   2.0152   35.417   3.1139   27.992   3.5997 7.425058 4.759649 
1 1 1   26    7   14 o   49.013   1.7155   24.123   1.1855   25.639   2.5190   22.776   2.2395   50.454   2.4964   47.572   2.3538 2.881580 3.431074 
1 1 1   26    7   15 o   24.096   3.0477   6.0366   1.0141   6.8106   2.1012   5.3146   1.9599   25.818   4.0693   22.374   4.5382 3.444613 6.095428 
1 1 1   26    7   16 o   37.558   1.7921   14.241   0.9515   13.935   1.9169   14.543   1.8893   37.151   2.5799   37.966   2.4881 -0.8148193 3.584262 
1 1 1   26    7   17 o   42.508   1.8095   18.278   1.0776   18.478   2.0060   18.045   2.3286   42.796   2.3437   42.220   2.7577 0.5760536 3.619046 
1 1 1   26    7   18 o   42.459   1.6684   17.804   0.9782   21.882   2.3470   14.890   1.6773   46.501   2.5236   38.416   2.1831 8.084980 3.336812 
1 1 1   26    7   19 o   65.452   1.7394   43.486   1.6028   41.641   3.3331   45.195   3.0874   64.061   2.6015   66.842   2.3094 -2.780563 3.478703 
1 1 1   26    7   20 o   89.715   1.5018   81.367   1.9050   81.850   3.8646   80.898   3.7571   89.966   2.1478   89.463   2.0998 0.5028992 3.003669 
1 1 1   26    7   21 o   13.177   3.9171   0.3923   1.2762   1.4838   2.3593  -0.8940   2.7802   14.226   5.6202   12.127   5.4579 2.098965 7.834238 
1 1 1   26    7   22 o   15.157   3.5814   2.0967   0.9567   0.5468   1.7080   4.0704   2.1750   11.276   4.6604   19.038   5.4394 -7.761626 7.162895 
1 1 1   26    7   23 o   19.877   3.3472   4.4154   0.9135   4.1441   2.1228   4.6203   1.6036   19.126   5.3448   20.628   4.0307 -1.501951 6.694327 
1 1 1   26    7   24 o   54.119   1.7949   29.979   1.3667   30.671   2.9215   29.371   2.5682   54.633   2.6737   53.605   2.3955 1.027767 3.589845 
1 1 1   26    7   25 o   30.329   2.3932   9.6381   1.0238   8.6538   1.9569   10.718   2.1473   28.697   3.4095   31.960   3.3594 -3.262543 4.786451 
1 1 1   26    7   26 o   16.516   3.6714   3.0444   0.9515   4.1533   2.1780   2.1842   1.6896   18.770   5.4695   14.262   4.8992 4.508397 7.342879 
1 1 1   26    7   27 o   39.566   2.0839   16.386   1.1652   16.472   2.3839   16.303   2.2794   39.632   3.0075   39.501   2.8853 0.1306114 4.167745 
1 1 1   26    7   28 o   31.437   2.7615   10.717   1.1769   11.305   2.8477   10.303   2.0060   31.740   4.4860   31.133   3.2216 0.6067963 5.522994 
1 1 1   26    7   29 o   17.140   4.3232   3.5992   1.3274   4.0888   2.0152   2.6542   3.8891   18.143   5.2529   16.137   6.8679 2.005449 8.646460 
1 1 1   26    7   30 o   36.509   2.2299   14.296   1.1489   15.765   2.3869   12.933   2.2149   38.348   3.1123   34.670   3.1943 3.677288 4.459748 
1 1 1   26    7   31 o   16.809   3.7233   3.5754   0.9997   3.0505   2.1934   4.0151   1.8371   15.632   5.5609   17.985   4.9526 -2.353013 7.446623 
1 1 1   26    8    0 o   49.419   1.4817   24.399   1.0311   28.035   2.1873   21.157   1.9507   52.892   2.0677   45.945   2.1229 6.946854 2.963400 
1 1 1   26    8    1 o   93.341   1.5302   87.405   2.0165   84.873   4.1257   89.825   3.9444   92.010   2.2420   94.673   2.0832 -2.662544 3.060426 
1 1 1   26    8    2 o   73.309   1.4144   53.722   1.4617   56.721   3.1089   51.060   2.7587   75.230   2.0662   71.387   1.9322 3.843376 2.828891 
1 1 1   26    8    3 o   92.014   2.0649   0.0000   0.0000  ?   ?    84.861   3.8001  ?   ?    92.014   2.0649      ?      ? 
1 1 1   26    8    4 o   46.306   1.5730   21.488   1.0291   20.103   2.0029   22.951   2.1166   44.772   2.2368   47.840   2.2122 -3.067657 3.145941 
1 1 1   26    8    5 f   34.543   1.8304   11.946   0.8699   12.254   2.0275   11.714   1.5237   34.914   2.9036   34.172   2.2295 0.7419891 3.660813 
1 1 1   26    8    6 o   77.117   1.4682   59.538   1.5774   58.571   2.8539   60.733   3.5267   76.440   1.8667   77.795   2.2666 -1.354431 2.936397 
1 1 1   26    8    7 o   24.078   2.5507   6.0225   0.8183   4.0090   1.5606   8.2422   1.7203   19.539   4.1219   28.617   3.0058 -9.077484 5.101430 
1 1 1   26    8    8 o   93.414   1.5981   87.434   2.0947   89.841   4.5527   85.383   3.8799   94.578   2.4068   92.250   2.1030 2.328773 3.196134 
1 1 1   26    8    9 o  107.572   1.6332  116.050   2.4809  110.183   4.7616  122.431   5.1794  104.745   2.2729  110.398   2.3458 -5.653114 3.266337 
1 1 1   26    8   10 o   75.933   1.4021   57.027   1.4764   65.437   3.4560   50.756   2.5774   80.728   2.1405   71.139   1.8115 9.589218 2.804186 
1 1 1   26    8   11 o   34.636   2.0787   12.091   1.0128   14.064   2.1135   10.276   1.9446   37.358   2.8288   31.914   3.0466 5.444189 4.157362 
1 1 1   26    8   12 o  107.433   1.6465  115.978   2.4946  113.685   4.7555  118.508   5.2470  106.341   2.2360  108.524   2.4174 -2.183754 3.292931 
1 1 1   26    8   13 o   48.412   1.6579   23.493   1.1307   26.585   2.4115   20.764   2.1289   51.400   2.3459   45.425   2.3433 5.974552 3.315734 
1 1 1   26    8   14 o   32.550   2.2017   10.742   0.9854   10.522   2.2641   10.912   1.7449   32.203   3.5153   32.897   2.6521 -0.6935997 4.403494 
1 1 1   26    8   15 o   44.871   1.7549   20.391   1.0921   19.480   2.4238   21.138   1.9876   43.910   2.7600   45.831   2.1684 -1.920937 3.509871 
1 1 1   26    8   16 o   57.260   1.5880   33.030   1.2855   34.351   2.5989   31.737   2.5436   58.397   2.2252   56.124   2.2661 2.273643 3.175949 
1 1 1   26    8   17 o   60.857   1.4676   37.050   1.2437   34.876   2.2211   39.816   2.8262   58.881   1.8861   62.834   2.2490 -3.953094 2.935163 
1 1 1   26    8   18 o   37.282   1.9694   13.987   1.0284   12.598   1.8616   15.701   2.2979   35.260   2.6399   39.304   2.9231 -4.044746 3.938749 
1 1 1   26    8   19 o   94.080   1.6821   89.563   2.2363   84.566   4.3530   94.842   4.5988   91.382   2.3818   96.778   2.3759 -5.395889 3.364201 
1 1 1   26    8   20 o   14.262   3.7442   1.7933   1.0005   1.8401   1.8125   1.7357   2.2333   14.031   5.0487   14.492   5.5307 -0.4610672 7.488468 
1 1 1   26    8   21 o   24.659   3.1449   6.5165   1.0694   5.5480   2.0705   7.5510   2.2118   22.473   4.7530   26.845   4.1197 -4.371752 6.289885 
1 1 1   26    8   22 o   74.230   1.5607   55.846   1.6305   57.557   3.4867   54.344   3.0628   75.240   2.3171   73.221   2.0915 2.018723 3.121393 
1 1 1   26    8   23 o   33.941   2.1692   11.867   1.0353   12.349   2.2303   11.449   1.9323   34.525   3.2300   33.357   2.8964 1.168079 4.338404 
1 1 1   26    8   24 o   39.255   1.9126   15.725   1.0538   13.471   1.9292   18.438   2.3224   36.197   2.6649   42.314   2.7443 -6.116325 3.825279 
1 1 1   26    8   25 o   53.489   2.0716   29.552   1.5496   36.861   3.3608   23.298   2.8754   59.671   2.8161   47.307   3.0391 12.36385 4.143244 
1 1 1   26    8   26 o   47.870   2.2183   24.002   1.4991   25.808   3.0198   22.223   2.9768   49.726   3.0364   46.014   3.2347 3.712612 4.436522 
1 1 1   26    8   27 o   59.193   1.9724   36.212   1.6373   31.027   2.9798   42.535   3.6342   54.586   2.7295   63.800   2.8481 -9.213860 3.944823 
1 1 1   26    8   28 o   21.133   3.5781   5.3192   1.0467   5.1855   1.9139   5.4804   2.3101   21.082   4.6632   21.183   5.4281 -0.1011848 7.156132 
1 1 1   26    8   29 o   38.826   2.1679   16.087   1.1822   18.924   2.4668   13.477   2.2702   42.225   2.9210   35.427   3.2041 6.798611 4.335710 
1 1 1   26    8   30 o   13.457   4.0702   0.3351   1.5550   2.8232   2.6204  -3.2963   3.8246   15.441   5.9653   11.472   5.5389 3.968632 8.140305 
1 1 1   26    8   31 o   21.445   4.3156   5.9484   1.2275   7.5110   3.8584   5.2193   1.8002   21.946   7.4054   20.944   4.4336 1.002707 8.631116 
1 1 1   26    9    0 o  101.575   1.5842  103.622   2.2700   96.670   4.5865  110.435   4.4943   98.184   2.3357  104.966   2.1409 -6.781334 3.168368 
1 1 1   26    9    1 o   37.310   1.7604   14.075   0.9178   15.593   1.7633   12.426   1.9139   39.437   2.2356   35.183   2.7198 4.254097 3.520721 
1 1 1   26    9    2 o  119.612   1.6261  143.120   2.7424  151.622   5.8245  135.555   5.1825  122.950   2.3687  116.273   2.2286 6.676514 3.252235 
1 1 1   26    9    3 o   38.343   1.7059   14.782   0.9219   13.901   1.8862   15.624   1.8033   37.217   2.5341   39.469   2.2844 -2.252953 3.411747 
1 1 1   26    9    4 o   72.704   1.4997   52.524   1.5265   59.240   3.4222   47.115   2.7556   76.852   2.2265   68.556   2.0097 8.295654 2.999369 
1 1 1   26    9    5 f   52.364   1.4743   27.234   1.0781   34.452   2.3962   21.329   1.9599   58.615   2.0440   46.114   2.1251 12.50084 2.948545 
1 1 1   26    9    6 o   75.940   1.4066   57.729   1.5060   60.048   3.1887   55.652   2.8539   77.375   2.0606   74.504   1.9153 2.870918 2.813210 
1 1 1   26    9    7 o   73.089   1.3980   53.673   1.4408   48.894   2.8785   58.463   2.8846   69.816   2.0615   76.362   1.8888 -6.545868 2.795900 
1 1 1   26    9    8 o   83.507   1.4835   70.023   1.7403   70.724   3.2747   69.227   3.7140   83.973   1.9499   83.041   2.2363 0.9316864 2.966985 
1 1 1   26    9    9 o   63.459   1.4246   40.196   1.2646   42.925   2.8170   37.973   2.2948   65.388   2.1541   61.531   1.8647 3.856796 2.849105 
1 1 1   26    9   10 o   39.592   1.6045   15.941   0.8813   13.658   1.8647   17.987   1.6712   36.849   2.5302   42.335   1.9737 -5.486050 3.208965 
1 1 1   26    9   11 o   32.345   1.9232   10.552   0.8741   10.325   1.8555   10.755   1.6527   31.999   2.8993   32.691   2.5278 -0.6921406 3.846494 
1 1 1   26    9   12 o   83.454   1.4190   69.588   1.6599   74.736   3.6680   65.332   3.0321   86.235   2.1267   80.672   1.8793 5.563683 2.838052 
1 1 1   26    9   13 o   97.836   1.5656   96.130   2.1636   90.483   4.1748  102.205   4.4913   94.860   2.2005  100.811   2.2276 -5.950996 3.131186 
1 1 1   26    9   14 o   33.548   1.9255   11.234   0.9040   9.1976   1.6374   13.744   2.0183   30.192   2.7116   36.905   2.7345 -6.712656 3.850996 
1 1 1   26    9   15 o   25.031   2.6716   6.2079   0.8808   3.8001   1.4623   9.8550   2.2149   18.941   3.9857   31.120   3.5586 -12.17920 5.343155 
1 1 1   26    9   16 o   44.746   1.6951   19.973   1.0378   21.716   2.4975   18.733   1.7756   46.347   2.6944   43.144   2.0578 3.203186 3.390287 
1 1 1   26    9   17 o   25.536   2.7308   6.6527   0.9810   5.8460   1.8217   7.5940   2.1258   23.876   3.8149   27.196   3.9083 -3.319656 5.461532 
1 1 1   26    9   18 o   32.485   2.0302   10.805   0.9171   13.465   1.8862   8.2882   1.7848   36.455   2.5870   28.516   3.1295 7.938969 4.060389 
1 1 1   26    9   19 o   13.916   3.6835   1.5970   0.9927   1.0168   2.1350   2.1012   1.8555   13.150   5.2919   14.683   5.1253 -1.532199 7.366998 
1 1 1   26    9   20 o   57.153   1.6565   33.136   1.3385   34.385   2.7034   31.912   2.6511   58.226   2.3214   56.079   2.3637 2.147339 3.313045 
1 1 1   26    9   21 f   18.019   3.2676   3.5910   0.8447   2.9583   1.8002   4.1503   1.5913   16.492   5.0138   19.546   4.1917 -3.054291 6.535205 
1 1 1   26    9   22 o   29.844   2.7856   9.3573   1.1735   9.9502   2.3409   8.7613   2.3531   30.844   3.7947   28.845   4.0790 1.999462 5.571137 
1 1 1   26    9   23 o   13.645   3.7421   1.5246   1.0075   1.4961   1.7418   1.5636   2.3900   13.045   4.9110   14.245   5.6475 -1.199975 7.484151 
1 1 1   26    9   24 o   38.052   2.0972   15.061   1.1165   15.885   2.1074   14.131   2.3747   39.285   2.6822   36.820   3.2247 2.465153 4.194380 
1 1 1   26    9   25 o   34.841   2.4055   12.777   1.1802   12.736   2.2426   12.823   2.4914   34.875   3.2151   34.806   3.5790 0.6938553E-01 4.811030 
1 1 1   26    9   26 o   14.028   3.9017   1.3730   1.1327   2.3378   1.6558  -0.7158   3.5850   14.604   4.8512   13.451   6.1121 1.152990 7.803322 
1 1 1   26    9   27 o   12.464   3.8228   0.5720   1.1257   0.8387   1.6835   0.0338   3.3976   11.390   4.6548   13.538   6.0653 -2.147895 7.645545 
1 1 1   26    9   28 o   45.229   2.5441   22.594   1.5595   17.596   3.3331   26.987   2.9307   39.820   4.1852   50.638   2.8937 -10.81801 5.088175 
1 1 1   26    9   29 o   18.072   4.1390   4.0997   1.2301   5.6064   2.6511   2.7955   2.2948   20.720   6.0333   15.423   5.6678 5.296972 8.277943 
1 1 1   26    9   30 o   44.155   2.0449   20.777   1.2746   20.509   2.6235   21.031   2.4791   43.778   2.9964   44.532   2.7835 -0.7542801 4.089782 
1 1 1   26    9   31 o   15.570   4.6217   2.5614   1.7306   1.4070   4.6971   3.2348   2.7402   15.210   6.9340   15.929   6.1124 -0.7183580 9.243477 
1 1 1   26   10    0 o   70.778   1.3626   49.358   1.3346   57.474   3.1549   43.407   2.3132   75.725   2.0832   65.831   1.7569 9.894287 2.725144 
1 1 1   26   10    1 o   35.099   1.9150   12.352   0.9495   13.084   1.9722   11.674   1.8309   36.098   2.7317   34.100   2.6846 1.998287 3.830071 
1 1 1   26   10    2 o  110.049   1.5208  121.382   2.3660  124.606   4.8292  118.284   4.6387  111.480   2.1659  108.619   2.1353 2.860870 3.041527 
1 1 1   26   10    3 o   82.817   1.3762   68.907   1.6024   65.876   3.3608   71.670   3.0628   81.059   2.0730   84.575   1.8107 -3.515320 2.752465 
1 1 1   26   10    4 o   60.692   1.3989   36.980   1.1964   35.804   2.4852   38.071   2.3071   59.752   2.0796   61.632   1.8717 -1.879185 2.797842 
1 1 1   26   10    5 f  139.294   1.7550  194.590   3.4307  198.595   7.4373  191.161   6.3683  140.582   2.6452  138.006   2.3072 2.576385 3.510036 
1 1 1   26   10    6 o   54.311   1.5933   29.704   1.2173   26.072   2.4269   33.359   2.4422   50.957   2.3813   57.664   2.1176 -6.707191 3.186685 
1 1 1   26   10    7 o  107.152   1.5577  115.359   2.3563  110.675   4.7954  119.885   4.6326  104.996   2.2836  109.308   2.1191 -4.311020 3.115316 
1 1 1   26   10    8 o   78.663   1.4793   62.078   1.6450   60.644   3.2195   63.575   3.3638   77.738   2.0707   79.589   2.1133 -1.850433 2.958669 
1 1 1   26   10    9 o   73.490   1.4444   54.248   1.4960   47.816   2.9215   60.998   3.0659   69.013   2.1166   77.968   1.9661 -8.955505 2.888879 
1 1 1   26   10   10 o   51.674   1.5145   26.855   1.1035   24.131   2.1811   29.645   2.2333   49.009   2.2252   54.339   2.0550 -5.330372 3.028992 
1 1 1   26   10   11 o   28.615   2.4390   8.3880   0.9635   7.3912   2.0982   9.2344   1.7818   26.977   3.8888   30.253   2.9448 -3.276129 4.877993 
1 1 1   26   10   12 o   17.672   3.6811   3.2760   0.9852   2.9061   1.9937   3.6372   1.9476   16.837   5.3087   18.507   5.1009 -1.670233 7.362150 
1 1 1   26   10   13 f   52.280   1.6551   27.513   1.2215   25.138   2.3992   29.977   2.4883   49.973   2.4005   54.588   2.2792 -4.615383 3.310168 
1 1 1   26   10   14 o   41.723   1.9778   17.547   1.1642   19.458   2.4392   15.802   2.2272   43.895   2.7784   39.552   2.8155 4.342888 3.955628 
1 1 1   26   10   15 o   47.946   1.5523   23.084   1.0324   23.691   2.3470   22.607   1.8432   48.472   2.4210   47.419   1.9435 1.052582 3.104581 
1 1 1   26   10   16 o   48.889   1.6665   24.047   1.1494   25.823   2.4299   22.453   2.1811   50.590   2.4016   47.189   2.3111 3.400806 3.332990 
1 1 1   26   10   17 o   56.175   1.5960   31.308   1.2446   37.187   2.9153   26.929   2.1719   60.663   2.4029   51.686   2.1010 8.976875 3.191901 
1 1 1   26   10   18 o   31.123   2.7289   10.203   1.1594   7.4066   2.3562   12.912   2.2825   26.687   4.4145   35.559   3.2094 -8.872042 5.457858 
1 1 1   26   10   19 f   77.039   1.5964   60.164   1.7341   65.642   3.4775   54.715   3.4591   80.583   2.1577   73.496   2.3532 7.087059 3.192732 
1 1 1   26   10   20 o   43.432   2.2181   19.467   1.3496   17.894   2.8293   20.902   2.5805   41.648   3.3967   45.217   2.8535 -3.568489 4.436181 
1 1 1   26   10   21 o   22.235   3.0880   5.3698   0.9462   6.6140   1.8831   4.1134   1.9016   25.214   3.7343   19.256   4.9191 5.957441 6.176022 
1 1 1   26   10   22 o   85.178   1.5352   73.602   1.8468   79.709   3.8123   67.864   3.5819   88.614   2.1511   81.742   2.1910 6.871933 3.070459 
1 1 1   26   10   23 o   19.661   3.3647   4.2858   0.9169   5.0012   2.0644   3.7140   1.6497   21.062   4.9742   18.261   4.5324 2.800882 6.729460 
1 1 1   26   10   24 o   48.132   1.9752   24.153   1.3111   21.870   2.8907   26.047   2.3992   45.820   3.1545   50.443   2.3782 -4.622856 3.950476 
1 1 1   26   10   25 o   22.348   3.0860   5.6986   0.9382   3.8799   1.9630   7.3636   1.7971   18.270   5.1508   26.426   3.4002 -8.156048 6.171928 
1 1 1   26   10   26 o   27.341   2.6561   7.9865   1.0241   8.8443   2.0920   7.1639   2.0060   28.838   3.6272   25.843   3.8811 2.995304 5.312215 
1 1 1   26   10   27 o   34.300   2.7700   13.444   1.1950   8.1316   2.4515   18.497   2.3316   26.523   4.7974   42.077   2.7707 -15.55388 5.540026 
1 1 1   26   10   28 o   44.234   2.0881   20.953   1.2633   18.229   2.7924   23.203   2.3071   41.197   3.3891   47.270   2.4403 -6.073017 4.176276 
1 1 1   26   10   29 o   32.159   2.6369   11.342   1.1943   10.946   2.4760   11.710   2.3071   31.456   3.9357   32.861   3.5104 -1.404633 5.273726 
1 1 1   26   10   30 o   11.038   3.3883  -0.0383   1.0549   1.3517   1.8432  -1.8985   2.4668   12.270   4.9255   9.8051   4.6541 2.465119 6.776502 
1 1 1   26   10   31 o   16.679   3.9696   2.1773   1.5344  -3.5543   3.2133   7.4158   2.9368   10.170   4.9495   23.189   6.2076 -13.01879 7.939224 
1 1 1   26   11    0 o   91.710   1.3473   84.301   1.7432   93.075   3.5666   75.912   3.4099   96.384   1.8502   87.035   1.9589 9.349129 2.694561 
1 1 1   26   11    1 o  119.574   1.5896  143.111   2.6832  133.005   5.1333  154.177   5.6218  115.163   2.2287  123.985   2.2671 -8.821579 3.179136 
1 1 1   26   11    2 o   41.832   1.6958   17.707   0.9910   15.431   2.0552   19.827   1.9139   39.200   2.6214   44.465   2.1521 -5.264492 3.391626 
1 1 1   26   11    3 o   17.969   2.7256   3.2596   0.6620   4.8476   1.6097   2.1504   1.1244   21.589   3.8682   14.348   3.8409 7.241110 5.451160 
1 1 1   26   11    4 o   15.331   3.3131   2.3815   0.7942   1.9046   1.7295   2.7863   1.4684   14.353   4.9542   16.308   4.4001 -1.954830 6.626148 
1 1 1   26   11    5 o   40.058   1.8171   16.272   1.0153   13.277   2.0398   19.240   2.0214   36.336   2.8069   43.780   2.3086 -7.444305 3.634278 
1 1 1   26   11    6 o   76.644   1.3618   58.859   1.4741   60.356   3.0597   57.468   2.8447   77.578   1.9720   75.709   1.8787 1.868591 2.723659 
1 1 1   26   11    7 o   80.278   1.4096   64.630   1.5991   60.801   3.1365   68.613   3.2625   77.850   2.0144   82.706   1.9723 -4.855736 2.819227 
1 1 1   26   11    8 o  105.133   1.5246  111.153   2.2615  104.052   4.5711  118.106   4.4759  101.786   2.2455  108.479   2.0630 -6.692879 3.049283 
1 1 1   26   11    9 o   96.558   1.6063   93.548   2.1883   96.783   4.5988   90.612   4.1748   98.134   2.3431   94.982   2.1977 3.152008 3.212501 
1 1 1   26   11   10 o   54.029   1.4394   29.297   1.0943   29.528   2.3286   29.092   2.0644   54.217   2.1474   53.840   1.9171 0.3773689 2.878713 
1 1 1   26   11   11 o   38.646   1.9456   15.356   1.0298   19.870   2.0736   10.903   2.0459   44.445   2.3328   32.847   3.1143 11.59762 3.891119 
1 1 1   26   11   12 o   37.052   2.0595   13.890   1.0748   14.503   2.0797   13.234   2.2241   37.920   2.7423   36.184   3.0733 1.736019 4.118902 
1 1 1   26   11   13 o  108.540   1.5300  118.515   2.3467  121.534   4.6387  115.424   4.7493  109.955   2.1094  107.126   2.2167 2.828812 3.059938 
1 1 1   26   11   14 o   31.795   2.1644   10.206   0.9425   10.448   2.2211   10.027   1.6374   32.066   3.4632   31.523   2.5971 0.5430737 4.328844 
1 1 1   26   11   15 f   36.165   2.2510   13.211   1.1465   14.847   2.4637   11.787   2.1443   38.243   3.2211   34.087   3.1452 4.155910 4.502021 
1 1 1   26   11   16 o   86.148   1.6063   74.736   1.9333   73.685   3.5328   76.007   4.2701   85.542   2.0649   86.754   2.4610 -1.211464 3.212579 
1 1 1   26   11   17 o   55.008   1.6089   30.392   1.2432   33.052   2.7218   28.155   2.2886   57.188   2.3797   52.829   2.1661 4.358421 3.217896 
1 1 1   26   11   18 o   27.540   3.0188   7.9117   1.1339   10.156   2.5068   6.0580   2.0705   31.333   4.0002   23.747   4.5223 7.586479 6.037613 
1 1 1   26   11   19 o   62.477   1.6996   39.509   1.4993   41.942   3.1365   37.282   2.8723   64.304   2.4388   60.651   2.3679 3.653053 3.399250 
1 1 1   26   11   20 o   44.901   1.7287   20.674   1.0703   19.016   2.3808   22.029   1.9446   43.150   2.7588   46.653   2.0841 -3.502815 3.457479 
1 1 1   26   11   21 o   12.402   3.0572   0.0501   0.9256  -3.9690   2.1504   3.0874   1.6251   8.0425   3.9420   16.762   4.6739 -8.719910 6.114311 
1 1 1   26   11   22 o   45.051   1.9089   21.217   1.1751   24.727   2.1934   17.166   2.5313   49.321   2.2236   40.782   3.1035 8.538471 3.817864 
1 1 1   26   11   23 o   23.429   3.6587   6.2494   1.1798   5.6955   2.4637   6.7584   2.2641   22.211   5.5549   24.646   4.7632 -2.434402 7.317454 
1 1 1   26   11   24 o   19.876   3.0611   4.5834   0.8963   6.9304   1.6835   1.9108   1.9169   25.743   3.2697   14.008   5.1759 11.73524 6.122118 
1 1 1   26   11   25 o   39.688   2.0901   16.459   1.1673   17.529   2.2733   15.329   2.3992   41.118   2.7643   38.258   3.1356 2.860306 4.180158 
1 1 1   26   11   26 o   27.509   3.1856   8.3011   1.2329   9.0839   2.6726   7.6308   2.2886   28.612   4.6704   26.406   4.3335 2.206104 6.371173 
1 1 1   26   11   27 o   24.265   3.6660   6.9045   1.2554   9.8058   2.7494   4.4667   2.3101   29.471   4.6647   19.060   5.6568 10.41019 7.332066 
1 1 1   26   11   28 o   25.561   3.5147   7.7321   1.2386   4.8845   2.2948   11.071   2.6911   19.735   5.5709   31.386   4.2870 -11.65104 7.029445 
1 1 1   26   11   29 o   23.002   3.2502   6.2612   1.0092   5.1517   2.2579   7.1578   1.8248   20.337   5.4424   25.667   3.5547 -5.329866 6.500443 
1 1 1   26   11   30 o   27.554   3.4488   9.1362   1.2302   8.6907   2.9798   9.4495   2.0951   25.815   5.8981   29.292   3.5762 -3.477177 6.897633 
1 1 1   26   11   31 o   13.262   4.3837  -0.1724   1.9314  -0.0737   5.0504  -0.2335   3.1273   14.348   6.7528   12.175   5.5916 2.173065 8.767320 
1 1 1   26   12    0 o   62.359   1.4200   39.188   1.2414   35.678   2.5866   42.427   2.3869   59.647   2.1683   65.071   1.8341 -5.423477 2.839955 
1 1 1   26   12    1 o   89.698   1.3690   80.789   1.7322   76.023   3.5205   85.405   3.4099   87.080   2.0214   92.316   1.8469 -5.236374 2.738079 
1 1 1   26   12    2 o   25.487   2.4923   6.5558   0.8969   6.8690   1.7756   6.2362   1.8125   26.110   3.4003   24.864   3.6448 1.245771 4.984668 
1 1 1   26   12    3 o   94.927   1.4012   90.218   1.8726   92.842   3.9967   87.905   3.5236   96.211   2.0770   93.643   1.8814 2.567863 2.802439 
1 1 1   26   12    4 o  101.332   1.4616  102.801   2.0867  106.810   4.4421   99.250   3.9352  103.179   2.1526   99.486   1.9778 3.693092 2.923253 
1 1 1   26   12    5 o   65.839   1.3435   43.659   1.2415   40.145   2.5835   46.909   2.3900   63.264   2.0419   68.414   1.7467 -5.150513 2.687068 
1 1 1   26   12    6 o   70.997   1.3612   50.979   1.3326   47.063   2.9737   54.159   2.4146   68.478   2.1713   73.517   1.6422 -5.038467 2.722363 
1 1 1   26   12    7 o   57.037   1.5688   32.961   1.2437   29.546   2.6696   35.939   2.3286   54.220   2.4618   59.855   1.9452 -5.635197 3.137540 
1 1 1   26   12    8 o  102.453   1.5768  105.418   2.2779  105.686   4.7708  105.173   4.3592  102.558   2.3259  102.348   2.1296 0.2096405 3.153573 
1 1 1   26   12    9 o   49.624   1.6244   24.645   1.1341   28.671   2.4269   21.114   2.1289   53.415   2.2717   45.833   2.3224 7.582043 3.248751 
1 1 1   26   12   10 o   42.459   1.6021   18.094   0.9531   18.490   2.0828   17.759   1.7572   42.871   2.4292   42.047   2.0895 0.8231659 3.204222 
1 1 1   26   12   11 o   73.139   1.4768   53.717   1.5265   51.100   2.9737   56.479   3.1365   71.310   2.0850   74.969   2.0919 -3.658203 2.953533 
1 1 1   26   12   12 o   90.560   1.5220   82.428   1.9460   83.018   4.0335   81.878   3.7601   90.858   2.2197   90.263   2.0829 0.5955887 3.043911 
1 1 1   26   12   13 o   91.740   1.5855   84.707   2.0434   84.385   4.3715   84.990   3.8369   91.538   2.3878   91.942   2.0866 -0.4039612 3.171020 
1 1 1   26   12   14 o   19.782   3.0153   4.1191   0.8112   3.5912   1.4684   4.7708   1.8125   18.386   4.0992   21.179   4.4231 -2.793003 6.030518 
1 1 1   26   12   15 o   89.604   1.5089   80.798   1.9105   86.028   3.9137   75.811   3.7325   92.440   2.1169   86.768   2.1508 5.672356 3.017842 
1 1 1   26   12   16 o   59.991   1.4840   35.628   1.2392   44.286   2.8692   29.046   2.1811   66.280   2.1645   53.703   2.0307 12.57672 2.967985 
1 1 1   26   12   17 o   17.042   3.7120   2.9418   1.0603   1.2872   2.1903   4.4943   2.0552   13.772   5.4233   20.311   5.0697 -6.538828 7.423899 
1 1 1   26   12   18 o   16.085   3.2649   2.7811   0.7826   2.5897   1.5729   2.9706   1.5575   15.590   4.6760   16.579   4.5579 -0.9889011 6.529857 
1 1 1   26   12   19 o   59.447   1.7380   35.833   1.4594   37.890   3.0351   33.927   2.8109   61.079   2.4846   57.816   2.4309 3.263214 3.475998 
1 1 1   26   12   20 o   79.098   1.5222   63.107   1.6959   69.504   3.6465   57.545   3.1703   82.806   2.2018   75.390   2.1026 7.415359 3.044481 
1 1 1   26   12   21 o   33.254   2.3549   11.386   1.1012   10.583   2.0398   12.328   2.3931   32.034   3.1839   34.475   3.4707 -2.441582 4.709889 
1 1 1   26   12   22 o   34.186   2.1814   11.726   1.0130   17.729   2.4453   7.4803   1.7295   41.493   2.9466   26.878   3.2173 14.61508 4.362779 
1 1 1   26   12   23 o   11.222   3.1380   0.6018   0.7924  -0.5253   1.6067   1.6988   1.5636   9.2907   4.1664   13.153   4.6936 -3.861813 6.276043 
1 1 1   26   12   24 o   33.885   2.0551   12.382   0.9154   7.2376   1.8125   17.630   1.8493   26.228   3.4552   41.541   2.2259 -15.31343 4.110137 
1 1 1   26   12   25 o   35.843   2.3215   13.657   1.1472   12.094   2.5006   14.982   2.1197   33.681   3.7122   38.004   2.7887 -4.322796 4.642974 
1 1 1   26   12   26 o   18.050   3.3919   3.8617   0.9383   2.1565   2.2088   5.1210   1.6312   14.605   5.5215   21.496   3.9413 -6.891116 6.783898 
1 1 1   26   12   27 o   34.004   2.4304   12.376   1.1663   11.207   2.2641   13.618   2.4054   32.304   3.5044   35.703   3.3685 -3.399960 4.860824 
1 1 1   26   12   28 o   28.714   3.1894   9.3538   1.2787   10.420   2.8877   8.5064   2.2948   29.907   4.8277   27.521   4.1691 2.385614 6.378737 
1 1 1   26   12   29 o   13.571   4.0001   1.4222   1.2818   2.2671   2.6757   0.6451   2.4607   14.788   5.9352   12.355   5.3643 2.433450 8.000140 
1 1 1   26   12   30 o   16.232   3.9354   3.3325   1.0888   3.6772   2.2886   3.0198   2.0767   16.871   5.7034   15.593   5.4242 1.277204 7.870861 
1 1 1   26   13    0 o  113.813   1.6602  129.613   2.6445  125.442   4.8353  134.649   5.8368  111.830   2.1619  115.797   2.5203 -3.967712 3.320482 
1 1 1   26   13    1 o   84.117   1.3937   70.889   1.6568   74.035   3.4099   67.916   3.2225   85.929   1.9841   82.304   1.9577 3.624931 2.787366 
1 1 1   26   13    2 o   46.698   1.4288   21.878   0.9406   22.063   1.8033   21.676   1.9661   46.911   1.9220   46.485   2.1147 0.4259300 2.857672 
1 1 1   26   13    3 o   67.798   1.4790   46.106   1.4168   46.246   2.9092   45.972   2.7617   67.893   2.1425   67.703   2.0396 0.1906281 2.958068 
1 1 1   26   13    4 o   81.147   1.3642   65.703   1.5457   69.525   3.4621   62.620   2.7924   83.251   2.0793   79.043   1.7664 4.208115 2.728352 
1 1 1   26   13    5 o  100.185   1.5241  100.318   2.1514   89.819   4.0427  112.260   4.5988   94.608   2.1366  105.762   2.1741 -11.15395 3.048234 
1 1 1   26   13    6 o   71.488   1.4599   51.299   1.4744   54.675   2.9829   48.000   2.9153   73.819   2.0204   69.156   2.1078 4.663231 2.919725 
1 1 1   26   13    7 o   93.542   1.5396   87.375   2.0193   94.393   4.4605   81.571   3.6895   96.932   2.3009   90.152   2.0463 6.780540 3.079133 
1 1 1   26   13    8 o  122.400   1.7379  150.709   2.9968  151.800   5.7201  149.508   6.2945  122.901   2.3271  121.899   2.5819 1.001144 3.475827 
1 1 1   26   13    9 o   48.154   1.6493   23.306   1.1214   23.531   2.3255   23.095   2.1658   48.371   2.4038   47.937   2.2590 0.4345131 3.298681 
1 1 1   26   13   10 o   21.585   3.1383   4.7978   0.9701   8.3435   2.1995   1.9999   1.7357   28.658   3.8376   14.513   4.9668 14.14500 6.276656 
1 1 1   26   13   11 o   72.703   1.5072   52.553   1.5325   60.534   3.4621   46.215   2.7494   77.583   2.2312   67.823   2.0269 9.760445 3.014440 
1 1 1   26   13   12 o   73.071   1.4695   53.739   1.5088   52.451   3.2010   54.887   2.8539   72.216   2.2163   73.925   1.9302 -1.708931 2.938997 
1 1 1   26   13   13 o   72.648   1.4475   53.043   1.4803   53.539   3.1427   52.602   2.7986   72.948   2.1540   72.349   1.9341 0.5985565 2.894925 
1 1 1   26   13   14 o   34.249   2.3688   12.212   1.0907   10.110   2.4791   13.864   1.9476   31.447   3.9417   37.051   2.6283 -5.603773 4.737632 
1 1 1   26   13   15 o   35.053   2.2382   12.445   1.1039   14.491   2.3409   10.620   2.0890   37.782   3.0978   32.324   3.2313 5.458607 4.476379 
1 1 1   26   13   16 o   34.270   2.1007   12.075   1.0002   10.088   2.0736   13.925   1.9323   31.453   3.2964   37.088   2.6050 -5.635637 4.201450 
1 1 1   26   13   17 o   44.843   1.8944   20.387   1.1961   17.575   2.2979   23.439   2.4945   41.600   2.7618   48.086   2.5938 -6.485336 3.788835 
1 1 1   26   13   18 o   13.306   3.6648   0.6086   1.1034   2.8170   2.2979  -1.4316   2.1228   16.641   5.7137   9.9709   4.5908 6.669785 7.329538 
1 1 1   26   13   19 o   20.754   3.0350   4.6074   0.8789   5.8952   1.8463   3.4376   1.6773   23.803   3.8783   17.705   4.6694 6.097822 6.069963 
1 1 1   26   13   20 o   54.338   1.6242   29.822   1.2273   31.390   2.7863   28.588   2.1934   55.530   2.5088   53.146   2.0636 2.384228 3.248462 
1 1 1   26   13   21 o   31.036   2.6683   10.113   1.1623   10.933   2.2518   9.2375   2.4023   32.447   3.4699   29.625   4.0545 2.822077 5.336621 
1 1 1   26   13   22 o   12.098   3.6319   0.4091   1.0834   0.5468   2.1350   0.2673   2.1995   12.220   5.1393   11.977   5.1332 0.2429695 7.263762 
1 1 1   26   13   23 f   59.210   1.7113   35.874   1.4325   34.815   2.8078   36.978   2.9245   58.325   2.4070   60.094   2.4333 -1.769192 3.422673 
1 1 1   26   13   24 o   27.375   3.2285   8.2571   1.1943   11.314   2.6266   5.7078   2.1903   32.462   4.0456   22.289   5.0324 10.17339 6.456927 
1 1 1   26   13   25 o   17.142   4.1235   3.3644   1.2014   3.6864   2.2671   3.0013   2.5559   17.751   5.6678   16.533   5.9907 1.218094 8.246982 
1 1 1   26   13   26 o   41.488   2.5701   18.592   1.4832   14.601   2.9092   22.742   3.0259   36.640   3.9699   46.335   3.2653 -9.695072 5.140267 
1 1 1   26   13   27 o   21.331   3.4451   5.4944   1.0847   3.0781   2.2856   7.6769   2.0644   16.160   5.6838   26.501   3.8949 -10.34117 6.890275 
1 1 1   26   13   28 f   11.828   3.3775   1.1302   0.8721   1.2718   1.8094   0.9984   1.6835   12.178   4.8837   11.478   4.6668 0.7000055 6.754963 
1 1 1   26   13   29 o   38.738   2.3455   16.246   1.2844   15.578   2.5221   16.939   2.6173   37.920   3.3256   39.557   3.3083 -1.637432 4.690915 
1 1 1   26   13   30 o   13.109   4.1471  -0.2295   1.6682  -4.1687   4.7923   1.8739   2.5590   12.328   6.0081   13.890   5.7180 -1.562216 8.294190 
1 1 1   26   14    0 o   28.749   1.9068   8.3712   0.7668   7.2376   1.5729   9.4495   1.4961   26.822   2.9320   30.676   2.4385 -3.853943 3.813503 
1 1 1   26   14    1 o   56.828   1.4803   32.395   1.1896   32.526   2.3716   32.262   2.3869   56.944   2.0824   56.711   2.1045 0.2335968 2.960598 
1 1 1   26   14    2 o   27.255   2.5006   7.7269   0.8699   12.319   1.9415   3.9997   1.5759   35.001   2.7735   19.510   4.1617 15.49180 5.001210 
1 1 1   26   14    3 o   58.150   1.3706   33.590   1.1152   37.912   2.5068   30.127   2.0091   61.479   2.0387   54.821   1.8324 6.657986 2.741191 
1 1 1   26   14    4 o   89.073   1.4006   79.311   1.7557   84.280   3.7847   75.012   3.2747   91.655   2.0647   86.491   1.8931 5.163902 2.801193 
1 1 1   26   14    5 o   58.280   1.4901   34.053   1.2232   34.766   2.5958   33.417   2.3132   58.846   2.2056   57.713   2.0041 1.132751 2.980104 
1 1 1   26   14    6 o   40.570   1.8378   16.711   1.0391   13.422   2.0736   20.014   2.0828   36.508   2.8399   44.632   2.3333 -8.123795 3.675513 
1 1 1   26   14    7 o  112.350   1.5309  127.158   2.4211  117.188   4.9490  136.707   4.7401  107.996   2.2913  116.703   2.0308 -8.707413 3.061745 
1 1 1   26   14    8 o   37.248   1.8222   14.216   0.9344   16.669   1.7756   11.492   1.9722   40.734   2.1795   33.762   2.9208 6.972378 3.644376 
1 1 1   26   14    9 o  100.187   1.4625  100.817   2.0719  103.102   4.1810   98.571   4.1073  101.314   2.0634   99.060   2.0731 2.253380 2.924951 
1 1 1   26   14   10 o   15.032   3.6329   1.7907   1.0324   3.2317   1.6896  -0.4731   2.6542   17.463   4.7236   12.601   5.5209 4.862392 7.265855 
1 1 1   26   14   11 o   25.036   2.5380   6.3709   0.8963   6.9028   1.7940   5.8399   1.7910   26.097   3.4372   23.975   3.7351 2.122122 5.075960 
1 1 1   26   14   12 o  100.252   1.4790  100.929   2.0947   96.111   4.0427  106.110   4.3469   97.778   2.0673  102.726   2.1158 -4.947823 2.958069 
1 1 1   26   14   13 o   66.865   1.4788   44.951   1.3972   46.166   2.8846   43.810   2.7095   67.734   2.1294   65.997   2.0527 1.736626 2.957697 
1 1 1   26   14   14 o   87.365   1.5129   76.835   1.8689   75.927   3.6803   77.771   3.7970   86.847   2.1188   87.883   2.1602 -1.036331 3.025887 
1 1 1   26   14   15 o   74.460   1.5708   56.214   1.6344   51.963   3.4806   59.978   3.0812   71.732   2.4261   77.188   1.9959 -5.455833 3.141604 
1 1 1   26   14   16 o   89.550   1.5413   80.376   1.9176   85.887   4.3868   76.096   3.4068   92.182   2.3794   86.918   1.9598 5.264610 3.082611 
1 1 1   26   14   17 f   13.724   3.6304   1.3947   0.9314   2.7771   2.3101   0.4608   1.5606   16.613   5.7266   10.835   4.4637 5.778120 7.260732 
1 1 1   26   14   18 f   19.928   3.5543   4.3222   1.0238   2.8324   1.9200   6.0242   2.1934   16.343   5.2156   23.513   4.8301 -7.169624 7.108621 
1 1 1   26   14   19 o   10.156   3.3592  -2.0783   1.1927  -1.1213   2.0459  -3.4161   2.8600   10.018   4.5694   10.293   4.9253 -0.2754412 6.718459 
1 1 1   26   14   20 o   15.023   3.8407   1.7244   1.1720   3.3393   1.9476  -0.7158   2.9430   17.408   5.1997   12.639   5.6540 4.769196 7.681463 
1 1 1   26   14   21 o   32.586   2.6008   11.510   1.1124   8.7490   2.5467   13.652   1.9753   28.661   4.4428   36.511   2.7051 -7.850054 5.201581 
1 1 1   26   14   22 o   47.878   1.7234   23.310   1.1588   25.083   2.5344   21.817   2.1350   49.494   2.5603   46.261   2.3076 3.232529 3.446750 
1 1 1   26   14   23 o   20.205   3.5915   4.5542   0.9764   5.4497   2.5190   3.9875   1.5944   21.499   5.7463   18.911   4.3099 2.587812 7.183016 
1 1 1   26   14   24 o   18.228   3.4769   3.8315   0.9462   4.9889   1.8862   2.6665   1.8985   20.963   4.6231   15.492   5.1945 5.471115 6.953834 
1 1 1   26   14   25 o   46.147   2.0896   22.204   1.3560   21.888   2.8692   22.487   2.5713   45.717   3.1380   46.577   2.7602 -0.8597145 4.179252 
1 1 1   26   14   26 o   25.604   3.4499   7.8701   1.2027   4.3131   2.4177   11.391   2.3931   18.706   5.8356   32.501   3.6815 -13.79496 6.899850 
1 1 1   26   14   27 o   32.557   2.6830   11.601   1.2262   12.322   2.3624   10.823   2.5498   33.820   3.4926   31.294   4.0739 2.526226 5.366070 
1 1 1   26   14   28 f   15.341   4.1112   2.5538   1.2715   3.8799   2.5835   1.2687   2.5037   17.443   6.0518   13.238   5.5663 4.205297 8.222403 
1 1 1   26   14   29 o   18.154   3.8373   4.2299   1.0861   3.4775   2.5006   4.8077   1.9200   16.486   5.9303   19.822   4.8714 -3.335331 7.674550 
1 1 1   26   14   30 o   11.570   3.9061  -1.1969   1.3964  -4.5220   5.5880  -0.0891   1.8616   13.030   6.3786   10.110   4.5106 2.920086 7.812293 
1 1 1   26   15    0 o   85.478   1.4517   73.306   1.7541   70.668   3.5021   75.952   3.5144   83.933   2.0862   87.023   2.0192 -3.089867 2.903387 
1 1 1   26   15    1 o  116.234   1.5872  134.988   2.5873  143.816   5.6924  127.632   4.7432  119.676   2.3783  112.793   2.1026 6.883743 3.174432 
1 1 1   26   15    2 o   67.012   1.4846   45.062   1.3961   44.943   3.0044   45.165   2.6081   66.914   2.2450   67.110   1.9432 -0.1960449 2.969157 
1 1 1   26   15    3 o   69.144   1.3731   47.790   1.3314   50.049   2.9184   45.896   2.4484   70.628   2.0660   67.660   1.8093 2.967873 2.746298 
1 1 1   26   15    4 o   87.556   1.3690   76.929   1.6933   71.989   3.3546   81.964   3.4191   84.710   1.9801   90.401   1.8911 -5.691124 2.738039 
1 1 1   26   15    5 o   43.429   1.5916   19.067   0.9684   16.282   1.9538   21.805   1.9200   40.248   2.4272   46.610   2.0596 -6.362404 3.183283 
1 1 1   26   15    6 f   39.894   1.7222   15.969   0.9677   16.610   2.0644   15.403   1.8217   40.637   2.5400   39.151   2.3265 1.486397 3.444449 
1 1 1   26   15    7 o   78.530   1.4259   61.895   1.5832   60.666   3.1181   63.163   3.2164   77.739   2.0055   79.320   2.0275 -1.580734 2.851760 
1 1 1   26   15    8 o  101.925   1.5348  105.067   2.1839   96.068   4.6479  113.043   4.1195   97.732   2.3779  106.118   1.9410 -8.385796 3.069533 
1 1 1   26   15    9 o   49.288   1.7557   24.436   1.2206   25.006   2.5651   23.919   2.3286   49.824   2.5742   48.753   2.3881 1.070686 3.511368 
1 1 1   26   15   10 o   15.328   3.6251   2.0599   0.9999   0.5284   2.0060   3.5819   1.9937   12.270   5.0589   18.385   5.1935 -6.115080 7.250156 
1 1 1   26   15   11 f   30.653   2.4411   9.4063   1.0432   10.881   2.3931   8.2667   1.8493   32.730   3.6558   28.576   3.2358 4.153437 4.882183 
1 1 1   26   15   12 o   59.072   1.6323   35.286   1.3422   33.663   2.9399   36.649   2.4699   57.773   2.5444   60.372   2.0456 -2.598549 3.264676 
1 1 1   26   15   13 o   54.261   1.5349   29.491   1.1332   30.585   2.7279   28.714   1.9384   55.062   2.4772   53.460   1.8130 1.602215 3.069729 
1 1 1   26   15   14 o   40.477   2.1550   16.951   1.1976   12.721   2.4422   21.022   2.3501   35.339   3.4554   45.614   2.5760 -10.27470 4.309958 
1 1 1   26   15   15 o   68.338   1.5502   47.159   1.4953   43.739   2.9860   50.590   2.9952   65.832   2.2679   70.843   2.1140 -5.010468 3.100335 
1 1 1   26   15   16 o   22.748   2.9163   5.4607   0.9113   4.4636   1.7879   6.4973   1.8586   20.344   4.5132   25.151   3.6948 -4.806789 5.832679 
1 1 1   26   15   17 o   24.004   2.8952   6.4236   0.8848   4.3684   2.0275   8.0148   1.5698   19.947   5.0699   28.061   2.7971 -8.114487 5.790309 
1 1 1   26   15   18 o   61.085   1.7936   38.233   1.5311   32.213   3.1027   44.099   3.0228   56.208   2.7600   65.963   2.2913 -9.754429 3.587195 
1 1 1   26   15   19 o   46.706   1.8435   22.232   1.2171   21.212   2.4054   23.277   2.4637   45.612   2.6368   47.801   2.5771 -2.188530 3.687006 
1 1 1   26   15   20 o   27.186   2.9286   7.7924   1.1209   8.0148   2.1535   7.5510   2.3378   27.671   3.8912   26.701   4.3778 0.9706249 5.857136 
1 1 1   26   15   21 o   34.920   2.2675   12.627   1.1190   13.139   2.2333   12.113   2.2426   35.657   3.1317   34.183   3.2802 1.474155 4.535096 
1 1 1   26   15   22 o   22.786   3.3695   5.8120   1.0506   5.8890   2.1074   5.7354   2.0951   22.949   4.7519   22.624   4.7784 0.3252335 6.738957 
1 1 1   26   15   23 f   53.470   1.7971   29.457   1.3475   30.422   2.5405   28.367   2.8692   54.520   2.3299   52.419   2.7368 2.101410 3.594256 
1 1 1   26   15   24 o   23.100   3.8227   6.2389   1.2445   8.5985   2.7064   4.2301   2.3040   27.329   5.1404   18.870   5.6593 8.458628 7.645351 
1 1 1   26   15   25 o   15.928   4.0934   2.4186   1.2991   3.8001   2.0705   0.0922   3.4867   17.958   5.3607   13.899   6.1876 4.059338 8.186788 
1 1 1   26   15   26 o   38.550   2.3825   15.924   1.2893   17.292   2.5098   14.478   2.6511   40.445   3.1028   36.655   3.6163 3.790047 4.764980 
1 1 1   26   15   27 o   27.899   3.1909   9.2245   1.1533   6.4174   2.4668   11.689   2.1658   22.777   5.4748   33.020   3.2794 -10.24380 6.381857 
1 1 1   26   15   28 o   13.737   4.2725   0.6708   1.6152   1.5667   2.7279  -0.6298   3.9598   13.958   5.8365   13.517   6.2413 0.4409237 8.545081 
1 1 1   26   15   29 o   18.484   3.6601   4.2510   1.1081   6.6816   2.2426   1.8770   2.1903   23.400   4.9446   13.568   5.3978 9.832102 7.320228 
1 1 1   26   15   30 o   14.008   4.4364   1.1847   1.7535   2.3132   4.1073   0.3441   3.0597   15.395   6.7995   12.621   5.7004 2.773520 8.872869 
1 1 1   26   16    0 o   77.240   1.4053   59.959   1.5238   58.021   3.2379   61.683   2.8785   76.041   2.1290   78.439   1.8348 -2.397263 2.810590 
1 1 1   26   16    1 o   26.707   1.9853   7.1768   0.7492   7.1485   1.5329   7.2038   1.4653   26.652   2.8759   26.762   2.7377 -0.1108685 3.970585 
1 1 1   26   16    2 o   81.272   1.4153   65.873   1.6068   70.588   3.6035   62.079   2.9000   83.862   2.1485   78.683   1.8428 5.178627 2.830517 
1 1 1   26   16    3 o   70.465   1.4287   49.987   1.4089   47.745   3.0228   51.944   2.6388   68.959   2.1918   71.971   1.8333 -3.012123 2.857398 
1 1 1   26   16    4 o   32.297   2.0536   10.494   0.9146   10.611   2.1074   10.405   1.6159   32.425   3.2496   32.168   2.5116 0.2568245 4.107107 
1 1 1   26   16    5 f   75.045   1.4830   56.123   1.5575   61.667   3.4836   51.640   2.8170   78.353   2.2230   71.736   1.9635 6.617271 2.965993 
1 1 1   26   16    6 o   60.718   1.3750   36.920   1.1759   32.023   2.2395   42.335   2.4760   56.483   1.9824   64.953   1.9060 -8.470428 2.750077 
1 1 1   26   16    7 o  129.507   1.5901  168.644   2.9105  164.217   5.8706  172.997   5.7723  127.806   2.2967  131.207   2.1997 -3.400879 3.180144 
1 1 1   26   16    8 o   28.298   1.8319   7.8652   0.7136   9.7352   1.7326   6.5556   1.2134   31.070   2.7883   25.525   2.3769 5.544310 3.663889 
1 1 1   26   16    9 o   48.392   1.6145   23.513   1.1021   24.668   2.3255   22.472   2.0951   49.512   2.3484   47.272   2.2160 2.239475 3.228907 
1 1 1   26   16   10 o   22.507   2.7752   5.0057   0.8348   6.9796   2.1289   3.7325   1.3732   26.170   4.0674   18.844   3.7767 7.325853 5.550398 
1 1 1   26   16   11 o   63.892   1.4882   40.913   1.3273   42.535   2.9614   39.595   2.4054   65.006   2.2778   62.779   1.9157 2.226849 2.976314 
1 1 1   26   16   12 o   52.434   1.6282   27.703   1.2054   30.075   2.4545   25.415   2.3685   54.649   2.2457   50.219   2.3582 4.430126 3.256434 
1 1 1   26   16   13 o   30.640   2.2711   9.5838   0.9716   7.6063   1.8924   11.671   1.9968   27.336   3.4612   33.944   2.9413 -6.607531 4.542199 
1 1 1   26   16   14 o   16.061   3.5623   2.6037   0.9481   3.6311   1.7879   1.4438   2.0183   18.366   4.8104   13.757   5.2554 4.608633 7.124569 
1 1 1   26   16   15 o   85.448   1.4742   73.598   1.7796   74.097   3.6618   73.126   3.4621   85.712   2.1361   85.183   2.0322 0.5288773 2.948343 
1 1 1   26   16   16 o  108.472   1.6240  119.072   2.4776  117.470   5.2470  120.505   4.6940  107.705   2.4358  109.239   2.1485 -1.534073 3.247968 
1 1 1   26   16   17 o   47.482   1.8780   22.932   1.2423   22.813   2.7525   23.031   2.2641   47.291   2.9102   47.674   2.3745 -0.3822327 3.755999 
1 1 1   26   16   18 o   28.429   2.2485   8.3039   0.9026   7.6093   1.7603   9.0347   1.8524   27.196   3.2362   29.663   3.1225 -2.466652 4.497015 
1 1 1   26   16   19 o   31.173   2.9347   10.658   1.1860   7.5110   2.5098   13.477   2.2487   26.134   4.9808   36.212   3.1049 -10.07799 5.869348 
1 1 1   26   16   20 o   15.477   3.6915   2.5139   0.9577   2.6296   1.7910   2.3808   2.0582   15.638   5.0421   15.316   5.3931 0.3224373 7.382907 
1 1 1   26   16   21 o   33.557   2.5787   11.841   1.2053   11.188   2.6143   12.399   2.2364   32.535   4.0176   34.580   3.2337 -2.044266 5.157318 
1 1 1   26   16   22 o   37.062   2.1077   14.223   1.1040   14.997   2.2487   13.477   2.1688   38.064   2.9539   36.060   3.0073 2.003559 4.215324 
1 1 1   26   16   23 o   20.329   3.9171   4.9132   1.2096   3.2993   2.6388   6.2792   2.2333   17.181   6.1008   23.477   4.9149 -6.296139 7.834281 
1 1 1   26   16   24 o   36.541   2.4433   14.110   1.2626   14.180   2.5190   14.039   2.5313   36.642   3.4373   36.439   3.4734 0.2034531 4.886681 
1 1 1   26   16   25 o   26.823   3.0847   7.9379   1.0888   8.5186   2.6604   7.5356   1.8432   27.048   5.1044   26.598   3.4649 0.4497719 6.169373 
1 1 1   26   16   26 o   12.860   3.6145   1.3482   0.9956   0.6851   2.3132   1.8493   1.7480   12.338   5.2751   13.382   4.9429 -1.044924 7.229088 
1 1 1   26   16   27 o   28.403   3.1359   9.3423   1.2035   10.663   2.3255   7.9258   2.4945   31.142   3.7338   25.665   5.0392 5.476513 6.271757 
1 1 1   26   16   28 o   30.337   3.0440   10.418   1.3051   9.8580   2.5590   11.001   2.6634   29.476   4.3408   31.199   4.2685 -1.722866 6.087925 
1 1 1   26   16   29 o   11.348   3.8225  -1.5200   1.4902  -1.8002   2.3409  -1.0291   4.1011   9.5895   4.5432   13.107   6.1486 -3.516977 7.644959 
1 1 1   26   16   30 o   13.282   4.5291  -0.6883   1.9378   2.9092   6.0641  -2.3777   2.8477   16.467   7.6493   10.098   4.8518 6.368655 9.058238 
1 1 1   26   17    0 o  109.217   1.7020  119.879   2.6187  119.255   5.5081  120.444   4.9920  108.920   2.5285  109.515   2.2791 -0.5948868 3.404085 
1 1 1   26   17    1 o  142.102   1.8784  202.383   3.6704  208.552   8.5801  197.772   6.4143  143.878   2.9817  140.325   2.2855 3.553635 3.756896 
1 1 1   26   17    2 o   12.253   3.2217   1.0096   0.7875   0.0584   1.6159   1.9139   1.5360   10.452   4.4370   14.054   4.6724 -3.601778 6.443473 
1 1 1   26   17    3 o   32.254   1.9489   10.173   0.8660   13.677   2.0920   7.6984   1.4776   36.850   2.8386   27.659   2.6712 9.191668 3.897780 
1 1 1   26   17    4 o   15.716   3.3355   2.5402   0.7961   2.3531   1.8033   2.6880   1.4254   15.439   5.0626   15.993   4.3443 -0.5535860 6.671051 
1 1 1   26   17    5 o   35.979   1.9473   13.061   0.9828   12.718   2.1012   13.363   1.8463   35.514   2.9583   36.444   2.5330 -0.9299927 3.894610 
1 1 1   26   17    6 o   81.184   1.5733   66.227   1.8050   70.134   3.6741   62.454   3.5482   83.541   2.1990   78.826   2.2506 4.715820 3.146560 
1 1 1   26   17    7 o   36.221   2.1169   13.119   1.0393   19.731   2.3931   8.0425   1.8371   44.245   2.7044   28.198   3.2575 16.04747 4.233752 
1 1 1   26   17    8 o   36.120   2.0744   13.250   1.0490   10.961   2.0767   15.587   2.1197   32.922   3.1540   39.319   2.6955 -6.397125 4.148890 
1 1 1   26   17    9 o   52.395   1.6179   27.708   1.1930   25.405   2.4361   29.918   2.3378   50.235   2.4247   54.554   2.1426 -4.319359 3.235749 
1 1 1   26   17   10 o   17.075   3.0853   3.0611   0.8049   1.3978   1.6067   4.7309   1.6128   12.927   4.7432   21.224   3.9470 -8.296806 6.170681 
1 1 1   26   17   11 o   48.709   1.6624   24.003   1.1352   25.430   2.1596   22.423   2.3931   50.271   2.1480   47.147   2.5379 3.124218 3.324871 
1 1 1   26   17   12 o   51.598   1.7317   26.778   1.2603   29.368   2.6665   24.456   2.3900   53.954   2.4711   49.243   2.4267 4.710777 3.463435 
1 1 1   26   17   13 o   83.860   1.5889   70.728   1.8768   81.006   3.9537   61.440   3.5727   89.659   2.2048   78.061   2.2884 11.59804 3.177746 
1 1 1   26   17   14 o   69.192   1.6251   48.834   1.5658   39.666   3.1611   57.833   3.1027   62.622   2.5240   75.762   2.0477 -13.14047 3.250122 
1 1 1   26   17   15 o   75.679   1.6596   57.919   1.7748   60.936   3.5697   54.937   3.5297   77.656   2.2984   73.701   2.3946 3.954590 3.319149 
1 1 1   26   17   16 o   33.862   2.1609   11.749   1.0283   13.375   2.0736   10.150   2.0398   36.237   2.8611   31.486   3.2392 4.751244 4.321871 
1 1 1   26   17   17 o   20.101   2.9978   4.1846   0.8382   6.2607   1.9753   2.6542   1.4561   24.524   4.0272   15.677   4.4416 8.847029 5.995507 
1 1 1   26   17   18 o   56.803   1.7100   32.772   1.3549   33.052   3.0013   32.542   2.4699   56.937   2.6357   56.668   2.1792 0.2690277 3.419909 
1 1 1   26   17   19 o   12.478   3.4895   0.7889   0.9609   1.8063   1.5790  -0.7926   2.4545   13.539   4.7279   11.416   5.1336 2.122513 6.979041 
1 1 1   26   17   20 f   50.227   1.9504   25.854   1.3844   26.536   2.8477   25.209   2.6941   50.852   2.8000   49.602   2.7158 1.250401 3.900727 
1 1 1   26   17   21 f   13.264   3.5328   1.5074   0.9220   2.0644   1.7633   0.8970   1.9323   14.241   4.9940   12.287   4.9984 1.953671 7.065664 
1 1 1   26   17   22 o   35.602   2.3058   12.879   1.1316   16.899   2.7371   10.045   1.9292   40.135   3.4099   31.069   3.1048 9.066483 4.611633 
1 1 1   26   17   23 o   18.512   3.4454   3.9514   0.9137   3.6618   1.9937   4.1963   1.6865   17.758   5.2518   19.267   4.4611 -1.508924 6.890749 
1 1 1   26   17   24 o   35.974   2.5077   13.734   1.2285   13.584   2.8877   13.845   2.1381   35.480   4.0694   36.468   2.9315 -0.9883118 5.015345 
1 1 1   26   17   25 o   53.579   1.8555   29.796   1.4041   27.845   2.7034   31.906   2.9215   51.766   2.6111   55.392   2.6371 -3.625828 3.711098 
1 1 1   26   17   26 o   59.309   2.0402   36.750   1.7005   42.559   3.7140   31.844   3.1365   63.565   2.9215   55.053   2.8486 8.512428 4.080399 
1 1 1   26   17   27 o   23.572   3.5657   6.7621   1.1106   6.0703   2.7802   7.2223   1.8493   21.429   6.1586   25.716   3.5958 -4.286617 7.131464 
1 1 1   26   17   28 o   20.187   3.2391   4.9278   1.0250   1.7910   2.0152   8.1746   2.0859   13.281   5.2105   27.093   3.8495 -13.81168 6.478297 
1 1 1   26   17   29 o   18.202   5.0400   4.6293   1.8263   7.0318   4.4329   2.9460   3.1058   20.698   7.8231   15.705   6.3566 4.992455 10.08002 
1 1 1   26   18    0 o   89.583   1.5145   80.603   1.9177   77.765   3.8431   83.429   3.8277   88.001   2.1835   91.164   2.0993 -3.163193 3.029044 
1 1 1   26   18    1 o   94.687   1.4986   90.043   2.0014   90.707   3.8523   89.324   4.1656   95.067   2.0261   94.307   2.2085 0.7594833 2.997118 
1 1 1   26   18    2 o   65.881   1.4439   43.514   1.3433   45.297   2.8017   41.871   2.5805   67.170   2.0855   64.591   1.9976 2.579071 2.887823 
1 1 1   26   18    3 o   47.353   1.5655   22.487   1.0356   22.960   2.2917   22.097   1.8893   47.788   2.3978   46.918   2.0134 0.8698997 3.130970 
1 1 1   26   18    4 o   44.026   1.4590   19.233   0.8953   21.934   2.0521   17.142   1.5882   46.724   2.1960   41.328   1.9215 5.395866 2.917929 
1 1 1   26   18    5 o   48.317   1.5906   23.061   1.0609   26.791   2.5283   20.364   1.8278   51.601   2.4498   45.032   2.0295 6.569572 3.181252 
1 1 1   26   18    6 o   57.511   1.5116   33.059   1.2234   37.466   2.6450   29.267   2.2764   61.054   2.1661   53.968   2.1090 7.085392 3.023210 
1 1 1   26   18    7 o   43.086   1.6556   18.927   0.9797   16.730   2.1719   20.733   1.7848   40.738   2.6657   45.434   1.9642 -4.695629 3.311183 
1 1 1   26   18    8 o   48.449   1.6452   24.043   1.0880   20.530   2.4177   26.917   1.9784   45.125   2.6788   51.773   1.9106 -6.648113 3.290370 
1 1 1   26   18    9 f   51.792   1.5068   26.805   1.0702   28.124   2.5344   25.842   1.8524   52.850   2.3977   50.733   1.8256 2.116898 3.013636 
1 1 1   26   18   10 o   12.867   3.5975   0.9257   0.9589   1.7080   2.1965   0.3195   1.7019   14.647   5.5146   11.087   4.6214 3.559603 7.195048 
1 1 1   26   18   11 o   89.638   1.5519   80.572   1.9420   84.449   4.3407   77.433   3.5144   91.530   2.3712   87.745   2.0026 3.784752 3.103703 
1 1 1   26   18   12 o   50.897   1.6718   26.028   1.1987   28.229   2.5713   24.106   2.2456   52.893   2.4306   48.902   2.2961 3.991226 3.343628 
1 1 1   26   18   13 o   81.491   1.5895   66.937   1.8290   68.490   3.8031   65.498   3.5236   82.382   2.3082   80.601   2.1858 1.781845 3.178951 
1 1 1   26   18   14 o   32.855   2.3939   11.025   1.1115   10.396   2.1750   11.683   2.2733   31.892   3.4099   33.819   3.3609 -1.927219 4.787849 
1 1 1   26   18   15 o   58.385   1.6608   34.502   1.3700   32.428   2.7126   36.618   2.7679   56.597   2.3964   60.172   2.3000 -3.574509 3.321520 
1 1 1   26   18   16 o   45.516   2.0209   21.009   1.2922   22.828   2.8262   19.476   2.3808   47.282   2.9887   43.751   2.7209 3.531044 4.041722 
1 1 1   26   18   17 o   52.016   1.6831   26.897   1.1725   30.625   3.0044   24.511   1.9231   54.779   2.7423   49.253   1.9522 5.525917 3.366237 
1 1 1   26   18   18 o   10.053   2.9112  -0.7383   0.7675  -2.8078   1.3916   1.8063   1.7111   6.3541   3.1299   13.753   4.9097 -7.398706 5.822491 
1 1 1   26   18   19 o   41.922   1.9130   18.085   1.1043   17.154   2.4945   18.825   1.9814   40.817   3.0557   43.028   2.3025 -2.210434 3.826045 
1 1 1   26   18   20 o   21.763   3.3897   5.5604   1.0193   3.1519   2.4883   7.2315   1.7265   17.119   5.9392   26.406   3.2690 -9.287050 6.779437 
1 1 1   26   18   21 o   40.871   2.0707   17.074   1.1245   18.242   2.8692   16.322   1.8493   41.758   3.4356   39.984   2.3126 1.773758 4.141390 
1 1 1   26   18   22 o   38.657   2.3445   15.389   1.2391   17.593   3.0198   13.855   2.1012   40.743   3.7059   36.570   2.8729 4.172874 4.689048 
1 1 1   26   18   23 o   26.581   3.0598   7.4525   1.0862   10.482   2.7679   5.4958   1.7879   30.917   4.4763   22.244   4.1728 8.673491 6.119589 
1 1 1   26   18   24 o   13.941   3.8376   1.0219   1.2216   2.8109   1.8309  -2.5651   3.6710   15.716   5.1010   12.165   5.7348 3.550978 7.675154 
1 1 1   26   18   25 o   39.929   2.3557   16.990   1.3290   18.112   2.7064   15.907   2.6112   41.263   3.2795   38.595   3.3828 2.667984 4.711482 
1 1 1   26   18   26 o   11.626   3.3994   0.7675   0.9001  -0.0184   1.5852   1.8002   2.0828   9.6894   4.2558   13.562   5.3020 -3.872753 6.798736 
1 1 1   26   18   27 o   22.691   3.7404   6.2918   1.1763   5.9167   2.2333   6.7092   2.4852   22.066   5.1495   23.316   5.4263 -1.249857 7.480837 
1 1 1   26   18   28 o   36.124   2.9584   14.958   1.4787   13.250   3.1549   16.466   2.7832   33.597   4.6953   38.651   3.6005 -5.054150 5.916876 
1 1 1   26   18   29 f   18.086   4.5849   4.2989   1.4494   3.2502   5.6924   4.6571   1.9446   16.900   7.6852   19.273   5.0023 -2.372686 9.169788 
1 1 1   26   19    0 o   79.451   1.4166   63.358   1.5859   63.366   3.3362   63.351   3.0228   79.441   2.0998   79.460   1.9021 -0.1930237E-01 2.833217 
1 1 1   26   19    1 o   88.094   1.4684   78.016   1.8254   74.987   3.7355   80.910   3.5697   86.405   2.1616   89.783   1.9879 -3.377838 2.936763 
1 1 1   26   19    2 o   25.687   2.0805   6.6365   0.7538   7.3789   1.5882   5.9658   1.4346   27.052   2.9355   24.323   2.9491 2.728756 4.161093 
1 1 1   26   19    3 o   11.547   3.1473   0.7003   0.7700  -0.2673   1.5729   1.6282   1.5084   9.7987   4.2719   13.294   4.6230 -3.495698 6.294519 
1 1 1   26   19    4 o   35.761   1.8390   12.879   0.9233   12.884   1.9845   12.875   1.7265   35.750   2.7756   35.772   2.4131 -0.2228928E-01 3.677900 
1 1 1   26   19    5 o   14.475   2.8138   2.1760   0.6457   0.6543   1.6527   3.1519   1.0598   11.558   4.6540   17.392   3.1638 -5.833794 5.627543 
1 1 1   26   19    6 o  119.272   1.6444  142.861   2.7629  148.473   5.8859  137.896   5.2070  121.444   2.4233  117.100   2.2233 4.344063 3.288719 
1 1 1   26   19    7 o  101.412   1.5645  102.334   2.2081  114.183   5.0719   93.198   3.9107  106.511   2.3809   96.312   2.0302 10.19916 3.128959 
1 1 1   26   19    8 o   69.974   1.4597   48.917   1.4294   52.762   3.1857   45.788   2.5928   72.428   2.1992   67.519   1.9200 4.909889 2.919405 
1 1 1   26   19    9 o   26.350   2.8081   7.2886   0.9620   11.508   2.1443   3.8554   1.7449   33.700   3.1814   18.999   4.6284 14.70147 5.616294 
1 1 1   26   19   10 o   21.646   3.3184   5.0877   0.9974   3.5174   2.2088   6.3805   1.8186   18.263   5.5540   25.028   3.6332 -6.764965 6.636754 
1 1 1   26   19   11 o   32.642   1.8801   10.883   0.8545   8.9672   1.7418   12.727   1.6773   29.756   2.9269   35.528   2.3606 -5.772314 3.760178 
1 1 1   26   19   12 o   50.065   1.7052   25.355   1.2011   24.364   2.5129   26.263   2.3009   49.096   2.5592   51.034   2.2543 -1.938057 3.410486 
1 1 1   26   19   13 o   48.584   1.6254   23.470   1.0974   27.476   2.5559   20.456   1.9231   52.129   2.4515   45.040   2.1349 7.089306 3.250792 
1 1 1   26   19   14 o   59.248   1.5536   35.367   1.2949   30.053   2.4576   41.285   2.7371   54.540   2.2530   63.956   2.1399 -9.415840 3.107255 
1 1 1   26   19   15 o   21.558   3.7158   5.0839   1.1370   6.7860   2.4361   3.5942   2.1320   24.938   5.0607   18.179   5.4423 6.758465 7.431602 
1 1 1   26   19   16 o   52.215   1.6353   27.580   1.1821   28.112   2.6972   27.166   2.1043   52.581   2.5648   51.849   2.0293 0.7321625 3.270504 
1 1 1   26   19   17 o   9.6635   3.1027  -0.9429   0.9029  -0.1536   1.4592  -2.2241   2.3685   9.4414   4.1154   9.8856   4.6444 -0.4441624 6.205398 
1 1 1   26   19   18 o   16.615   3.7711   2.9588   0.9866   2.9553   2.3593   2.9614   1.6957   16.782   5.7869   16.448   4.8368 0.3345966 7.542108 
1 1 1   26   19   19 o   12.245   3.5269   0.8582   0.9220   0.6328   2.3716   1.0015   1.5084   12.886   5.4179   11.603   4.5169 1.283386 7.053792 
1 1 1   26   19   20 o   13.006   3.4932   1.4563   0.8858   1.3670   1.8770   1.5360   1.6773   13.007   5.0438   13.004   4.8342 0.3360748E-02 6.986393 
1 1 1   26   19   21 o   32.162   2.5892   10.800   1.1087   11.554   2.8109   10.310   1.8309   32.763   4.2898   31.562   2.9005 1.200335 5.178308 
1 1 1   26   19   22 o   39.888   1.9067   16.367   1.0685   17.587   2.3316   15.335   1.9722   41.189   2.8304   38.588   2.5555 2.600719 3.813386 
1 1 1   26   19   23 o   16.255   3.9885   2.9087   1.1202   2.2456   2.0828   3.6803   2.4238   14.763   5.4022   17.746   5.8694 -2.983087 7.977019 
1 1 1   26   19   24 o   58.564   1.9282   35.751   1.5909   31.654   3.1304   39.985   3.2348   55.047   2.8434   62.081   2.6053 -7.034607 3.856462 
1 1 1   26   19   25 o   39.103   2.1517   16.125   1.1859   16.727   2.5129   15.587   2.2456   39.708   3.1642   38.498   2.9166 1.210167 4.303319 
1 1 1   26   19   26 o   16.716   4.2845   3.4989   1.3087   3.3055   2.6819   3.6833   2.5559   16.397   6.1094   17.035   6.0086 -0.6372814 8.569017 
1 1 1   26   19   27 o   27.156   3.6715   9.2220   1.3654   13.541   2.7556   4.9797   2.7064   34.915   3.9461   19.398   6.1925 15.51682 7.342978 
1 1 1   26   19   28 o   15.625   3.6169   2.9455   0.9879   1.6466   2.1412   4.0581   1.8340   13.131   5.2932   18.118   4.9305 -4.986785 7.233751 
1 1 1   26   19   29 o   29.469   5.1639   13.351   2.0885   13.600   5.7754   13.210   3.2717   26.085   9.0484   32.854   4.9791 -6.769497 10.32787 
1 1 1   26   20    0 o  144.068   1.7686  208.845   3.5946  208.779   7.4895  208.905   6.9120  144.010   2.6004  144.125   2.3979 -0.1152802 3.537205 
1 1 1   26   20    1 o   24.751   2.4821   6.2220   0.8631   5.8675   1.8063   6.5464   1.6527   24.051   3.7551   25.450   3.2470 -1.398726 4.964283 
1 1 1   26   20    2 o   26.502   2.6717   7.4422   0.8987   6.2147   2.1658   8.3128   1.5360   24.280   4.6263   28.725   2.6737 -4.444775 5.343315 
1 1 1   26   20    3 o   51.861   1.4182   26.756   1.0241   29.577   2.3439   24.567   1.8186   54.247   2.1604   49.474   1.8380 4.773335 2.836452 
1 1 1   26   20    4 o   28.328   2.2646   8.3636   0.8654   6.3775   1.8801   10.058   1.6036   25.056   3.7517   31.600   2.5373 -6.543673 4.529192 
1 1 1   26   20    5 o   19.903   2.6121   4.1278   0.7006   3.8492   1.5790   4.3499   1.2595   19.058   4.2519   20.748   3.0353 -1.689613 5.224129 
1 1 1   26   20    6 o  157.476   1.8095  249.301   4.0086  259.065   8.6170  240.808   7.4957  160.292   2.6879  154.660   2.4233 5.632187 3.618988 
1 1 1   26   20    7 o   12.870   2.9765   0.9621   0.7611  -1.0414   1.4223   3.2686   1.6374   8.2025   3.7687   17.538   4.6080 -9.335072 5.952929 
1 1 1   26   20    8 o   13.873   2.8879   0.9146   0.8112  -1.9323   1.4746   4.3960   1.8033   7.4383   3.5538   20.307   4.5531 -12.86880 5.775780 
1 1 1   26   20    9 o   26.020   2.5567   7.1489   0.8810   5.5511   1.8708   8.5709   1.6650   22.931   4.2388   29.110   2.8599 -6.178867 5.113351 
1 1 1   26   20   10 o   27.765   2.1476   7.6565   0.8247   9.2436   1.9630   6.5065   1.4223   30.168   3.2534   25.361   2.8042 4.807446 4.295136 
1 1 1   26   20   11 o   29.896   2.3493   9.0849   0.9904   9.3450   2.0890   8.8504   1.8831   30.282   3.4492   29.510   3.1907 0.7723465 4.698667 
1 1 1   26   20   12 o   25.877   3.1267   7.2815   1.0510   5.6955   2.4084   8.5094   1.8647   22.853   5.3571   28.901   3.2260 -6.048340 6.253450 
1 1 1   26   20   13 o   50.815   1.8014   26.529   1.2590   22.920   2.7494   29.577   2.3224   47.487   2.8949   54.142   2.1448 -6.654476 3.602846 
1 1 1   26   20   14 o   26.597   3.0263   7.4182   1.1109   8.5094   2.3808   6.4635   2.0828   28.627   4.1583   24.568   4.3980 4.059223 6.052594 
1 1 1   26   20   15 o   58.411   1.5791   33.998   1.2701   38.630   3.0351   30.665   2.1842   61.706   2.4594   55.116   1.9815 6.589790 3.158271 
1 1 1   26   20   16 o   25.626   2.9619   7.0696   1.0260   5.4497   2.0552   8.6845   2.0490   22.279   4.7527   28.972   3.5362 -6.693884 5.923869 
1 1 1   26   20   17 o   11.612   3.5849  -0.1179   1.0986  -0.2058   2.4422  -0.0461   1.9968   12.069   5.2918   11.155   4.8376 0.9142885 7.169805 
1 1 1   26   20   18 o   56.161   1.6836   32.203   1.3309   29.894   2.7310   34.397   2.5958   54.131   2.5226   58.191   2.2304 -4.060429 3.367261 
1 1 1   26   20   19 o   18.976   3.5786   4.0352   0.9804   3.3700   1.8524   4.7831   2.0828   17.365   5.0389   20.586   5.0827 -3.220316 7.157117 
1 1 1   26   20   20 o   17.347   3.5381   3.3863   0.9132   3.6772   1.9384   3.1273   1.7265   17.991   5.1335   16.704   4.8704 1.287142 7.076221 
1 1 1   26   20   21 o   28.685   2.4957   8.8842   0.9476   7.4434   2.2211   9.9563   1.6527   26.288   4.2245   31.083   2.6586 -4.794678 4.991444 
1 1 1   26   20   22 o   13.549   3.8204   1.4417   1.1120   0.9308   2.2149   1.9569   2.2333   12.721   5.2854   14.376   5.5177 -1.654643 7.640770 
1 1 1   26   20   23 o   33.957   2.6617   12.418   1.2623   14.236   2.4883   10.546   2.5620   36.707   3.3895   31.207   4.1050 5.500059 5.323449 
1 1 1   26   20   24 o   20.227   3.8638   4.8239   1.0860   6.1379   2.7371   3.9598   1.8002   22.109   6.0265   18.345   4.8370 3.763689 7.727554 
1 1 1   26   20   25 o   18.059   3.8579   3.9732   1.0513   3.8492   2.6450   4.0550   1.7449   17.577   6.1209   18.541   4.6978 -0.9639854 7.715868 
1 1 1   26   20   26 o   40.365   2.3655   17.569   1.3466   19.553   2.7771   15.701   2.6143   42.655   3.2553   38.074   3.4331 4.580257 4.731096 
1 1 1   26   20   27 o   17.916   3.8091   4.0388   1.1889   1.6558   2.7279   5.8798   2.1074   13.857   5.8177   21.975   4.9186 -8.118167 7.618246 
1 1 1   26   20   28 o   20.968   4.6179   6.1799   1.4954   6.7615   3.4253   5.7293   2.6542   21.358   6.9773   20.577   6.0513 0.7810745 9.235888 
1 1 1   26   21    0 o   25.054   2.4487   6.4166   0.8528   5.7108   1.8217   7.0379   1.6036   23.709   3.8417   26.398   3.0373 -2.688763 4.897372 
1 1 1   26   21    1 o   94.979   1.5374   91.228   2.0042   86.673   4.5803   94.771   3.5635   92.787   2.4682   97.171   1.8336 -4.383080 3.074771 
1 1 1   26   21    2 o   51.450   1.5771   26.729   1.1297   25.498   2.4730   27.765   2.0797   50.324   2.4570   52.577   1.9778 -2.252201 3.154160 
1 1 1   26   21    3 o   41.211   1.7214   16.962   0.9907   18.616   2.2364   15.646   1.7787   42.981   2.6016   39.440   2.2549 3.540630 3.442823 
1 1 1   26   21    4 o   28.444   2.1719   8.1491   0.8506   11.280   1.8831   5.5695   1.5514   33.435   2.8161   23.454   3.3073 9.981375 4.343797 
1 1 1   26   21    5 o   66.808   1.5720   44.886   1.4810   50.175   3.0505   39.896   2.8785   70.644   2.1591   62.973   2.2855 7.670715 3.144034 
1 1 1   26   21    6 o   52.097   1.4383   27.197   1.0545   28.696   2.2702   25.897   1.9692   53.421   2.1248   50.772   1.9392 2.648502 2.876695 
1 1 1   26   21    7 o   51.356   1.5932   27.233   1.1109   21.538   2.4177   32.075   2.0552   46.200   2.6165   56.511   1.8184 -10.31097 3.186311 
1 1 1   26   21    8 o   55.552   1.5092   31.072   1.1690   30.904   2.5835   31.212   2.1350   55.381   2.3325   55.724   1.9157 -0.3433075 3.018400 
1 1 1   26   21    9 o   48.023   1.5667   23.288   1.0589   20.404   2.0951   26.235   2.1412   44.992   2.3283   51.055   2.0969 -6.063164 3.133408 
1 1 1   26   21   10 o   54.131   1.6549   29.233   1.2536   34.013   2.8232   25.415   2.2548   58.050   2.4317   50.213   2.2453 7.836754 3.309742 
1 1 1   26   21   11 o   42.829   2.0325   18.604   1.2281   18.785   2.5651   18.438   2.3562   43.005   2.9824   42.652   2.7621 0.3521233 4.064955 
1 1 1   26   21   12 o   37.518   2.1237   14.257   1.1177   15.182   2.4545   13.483   2.0521   38.592   3.1801   36.444   2.8154 2.148251 4.247337 
1 1 1   26   21   13 o   50.984   1.6906   26.408   1.1896   25.525   2.6911   27.107   2.1320   50.137   2.6837   51.830   2.0567 -1.693253 3.381163 
1 1 1   26   21   14 o   48.255   1.8102   23.603   1.2332   24.935   2.5835   22.386   2.3593   49.543   2.6074   46.968   2.5116 2.574734 3.620309 
1 1 1   26   21   15 o   18.725   3.6022   3.8551   0.9791   4.4575   2.0767   3.3178   1.8524   20.044   5.1527   17.405   5.0352 2.638325 7.204405 
1 1 1   26   21   16 o   31.004   2.6783   9.9699   1.1655   10.457   2.5405   9.5570   2.1535   31.626   4.0165   30.381   3.5441 1.245140 5.356542 
1 1 1   26   21   17 o   10.693   3.3102  -0.2317   0.9541  -0.8141   2.1565   0.2304   1.7111   10.622   4.7923   10.765   4.5675 -0.1423016 6.620303 
1 1 1   26   21   18 o   15.109   3.7273   2.2542   1.0059   1.3271   1.9845   3.2072   2.0398   13.184   5.1710   17.035   5.3694 -3.851564 7.454519 
1 1 1   26   21   19 o   55.233   1.8937   31.194   1.4653   32.723   3.2256   29.921   2.6849   56.369   2.8611   54.097   2.4816 2.272667 3.787398 
1 1 1   26   21   20 o   12.986   3.4125   1.5427   0.8397   1.1674   1.6005   1.9569   1.7664   12.030   4.6591   13.942   4.9873 -1.911609 6.824977 
1 1 1   26   21   21 o   48.643   2.0876   25.321   1.2885   21.590   3.2932   27.719   2.1166   45.123   3.6491   52.164   2.0288 -7.041172 4.175188 
1 1 1   26   21   22 o   24.870   3.2471   7.2210   1.0766   9.9256   2.0705   4.2916   2.2426   30.688   3.3736   19.053   5.5493 11.63482 6.494288 
1 1 1   26   21   23 o   13.297   4.2127  -0.1222   1.6072   0.5806   2.6911  -1.1643   3.9905   13.011   5.6289   13.582   6.2692 -0.5712204 8.425416 
1 1 1   26   21   24 o   39.266   2.1466   16.216   1.1437   16.620   2.7464   15.928   1.9599   39.352   3.4895   39.180   2.5012 0.1719170 4.293267 
1 1 1   26   21   25 o   10.680   3.4997  -1.0334   1.2298  -0.9155   2.1627  -1.1889   2.8508   10.067   4.6346   11.292   5.2452 -1.224839 6.999398 
1 1 1   26   21   26 o   21.068   3.5770   5.3768   1.3268   0.7250   2.8109   9.5355   2.5129   13.059   5.7018   29.078   4.3209 -16.01964 7.154063 
1 1 1   26   21   27 o   39.275   2.1314   16.379   1.1737   19.135   2.6112   14.128   2.1320   42.176   3.0956   36.373   2.9307 5.803005 4.262826 
1 1 1   26   21   28 o   19.863   4.9488   5.9828   1.7550   5.5357   4.3745   6.2822   2.9307   18.687   7.5521   21.038   6.3975 -2.350742 9.897568 
1 1 1   26   22    0 o  102.257   1.4994  105.063   2.1502  105.594   4.6541  104.608   3.9967  102.458   2.2712  102.055   1.9581 0.4029617 2.998751 
1 1 1   26   22    1 o   34.930   1.9514   12.237   0.9261   12.736   2.2395   11.886   1.5790   35.487   3.1554   34.372   2.2969 1.115017 3.902843 
1 1 1   26   22    2 o   53.562   1.6018   28.890   1.2076   28.241   2.5375   29.479   2.3040   52.969   2.3953   54.155   2.1272 -1.185856 3.203501 
1 1 1   26   22    3 o   13.897   3.2391   1.2420   0.9198  -1.8278   2.3501   3.2164   1.5114   10.388   4.8010   17.407   4.3493 -7.018814 6.478151 
1 1 1   26   22    4 f   26.781   2.3166   7.5113   0.8259   5.8337   1.8678   8.8412   1.4807   23.937   3.9014   29.624   2.4992 -5.687172 4.633257 
1 1 1   26   22    5 o   18.400   3.0736   3.6633   0.8360   1.8155   1.9046   5.1087   1.4899   14.353   5.1744   22.447   3.3188 -8.093286 6.147229 
1 1 1   26   22    6 o  113.184   1.6510  129.435   2.6238  122.818   5.5235  135.423   4.9981  110.358   2.5025  116.009   2.1542 -5.650459 3.301992 
1 1 1   26   22    7 o   84.699   1.5443   72.279   1.8173   71.710   4.0643   72.739   3.2870   84.336   2.4096   85.063   1.9321 -0.7268448 3.088548 
1 1 1   26   22    8 o   20.495   3.4333   4.5294   0.9748   3.5236   2.4023   5.2163   1.6404   18.369   5.8312   22.620   3.6261 -4.251148 6.866686 
1 1 1   26   22    9 o   47.672   1.9346   23.493   1.2456   19.827   2.8262   26.382   2.2272   44.171   3.1992   51.172   2.1762 -7.001480 3.869201 
1 1 1   26   22   10 o   26.202   3.0605   7.4153   1.0508   5.7969   2.3347   8.7398   1.9108   23.114   5.1796   29.291   3.2617 -6.176739 6.121019 
1 1 1   26   22   11 o   52.134   1.6982   27.338   1.2192   28.533   2.8477   26.444   2.1320   53.055   2.6838   51.214   2.0814 1.841370 3.396327 
1 1 1   26   22   12 o   50.369   1.6795   25.452   1.1741   27.642   2.7064   23.774   2.0736   52.210   2.5918   48.528   2.1365 3.682484 3.358912 
1 1 1   26   22   13 o   55.600   1.6626   31.318   1.3055   31.682   2.5467   30.935   2.6788   55.954   2.2757   55.246   2.4244 0.7070580 3.325138 
1 1 1   26   22   14 o   34.743   2.1501   12.523   1.0343   9.8611   2.0982   15.111   2.0398   30.955   3.3891   38.532   2.6469 -7.577469 4.300230 
1 1 1   26   22   15 o   14.266   3.7069   1.6958   1.0342   0.4762   2.2671   2.7187   1.9016   12.538   5.2857   15.995   5.1987 -3.456173 7.413835 
1 1 1   26   22   16 o   25.648   3.2177   7.1169   1.1210   6.6509   2.4361   7.5141   2.0767   24.466   5.1415   26.829   3.8701 -2.363354 6.435322 
1 1 1   26   22   17 o   9.2042   3.0526  -1.9354   0.9974  -2.8631   1.8555  -0.8571   2.1565   7.8560   3.8044   10.552   4.7748 -2.696457 6.105113 
1 1 1   26   22   18 o   21.042   3.7808   5.0173   1.1355   6.2484   2.4023   3.9137   2.1535   23.500   5.2457   18.584   5.4461 4.916069 7.561556 
1 1 1   26   22   19 o   15.533   3.9301   2.1797   1.1501   4.2117   2.5498   0.5100   2.0951   19.049   6.0030   12.017   5.0742 7.032830 7.860212 
1 1 1   26   22   20 o   39.226   2.2094   16.245   1.1973   20.097   2.3962   12.399   2.3931   44.131   2.7148   34.320   3.4864 9.810909 4.418716 
1 1 1   26   22   21 o   21.585   3.0822   6.0908   0.9970   0.3533   2.6696   9.5109   1.5913   12.828   5.5788   30.342   2.6223 -17.51388 6.164387 
1 1 1   26   22   22 o   16.760   3.8079   2.9791   1.1144   1.0076   2.0951   5.2193   2.3808   12.602   5.1785   20.919   5.5842 -8.316459 7.615841 
1 1 1   26   22   23 o   34.944   2.8078   13.150   1.3709   15.830   3.1150   11.044   2.4484   37.985   4.1003   31.903   3.8372 6.082048 5.615701 
1 1 1   26   22   24 o   38.359   2.3850   15.471   1.1992   17.154   3.1611   14.441   1.9323   39.491   4.0023   37.228   2.5952 2.263283 4.770052 
1 1 1   26   22   25 o   18.659   3.7741   4.3548   1.1425   2.3255   2.3808   6.2269   2.1965   14.615   5.6778   22.703   4.9737 -8.087550 7.548166 
1 1 1   26   22   26 o   24.287   3.7451   7.3848   1.2347   6.2515   2.9338   8.2084   2.1320   21.442   6.3771   27.132   3.9288 -5.690647 7.490186 
1 1 1   26   22   27 o   15.618   4.2455   2.6463   1.4471   4.5251   2.6911   0.4608   3.1304   18.257   6.1845   12.978   5.8180 5.278339 8.491006 
1 1 1   26   23    0 o   29.397   2.2228   8.7118   0.9200   10.030   1.9538   7.5387   1.7388   31.496   3.1016   27.297   3.1848 4.198582 4.445591 
1 1 1   26   23    1 o   66.208   1.4721   44.070   1.3683   43.868   2.9368   44.246   2.5620   66.042   2.2234   66.373   1.9300 -0.3308640 2.944268 
1 1 1   26   23    2 o   89.015   1.4897   79.875   1.8641   75.875   3.9014   83.534   3.5697   86.843   2.2463   91.187   1.9573 -4.343681 2.979398 
1 1 1   26   23    3 o   36.003   2.0803   13.193   1.0334   12.365   2.3132   13.861   1.8678   34.924   3.3118   37.083   2.5184 -2.158993 4.160588 
1 1 1   26   23    4 o   18.734   3.3579   3.7607   0.8856   3.4376   1.9968   4.0182   1.5913   18.013   5.2332   19.454   4.2089 -1.440868 6.715735 
1 1 1   26   23    5 o   58.061   1.5850   34.104   1.2925   29.752   2.5989   38.409   2.5713   54.331   2.3917   61.790   2.0806 -7.459297 3.170085 
1 1 1   26   23    6 o   44.002   1.8485   19.524   1.1480   20.318   2.4084   18.801   2.1934   44.844   2.6854   43.160   2.5410 1.684048 3.697016 
1 1 1   26   23    7 o   41.501   1.7479   17.143   1.0131   20.616   2.3071   14.423   1.8063   45.185   2.5529   37.816   2.3883 7.368561 3.495899 
1 1 1   26   23    8 o   60.960   1.4454   37.496   1.2304   36.440   2.6819   38.391   2.2733   60.127   2.2302   61.793   1.8394 -1.666504 2.890878 
1 1 1   26   23    9 o   52.886   1.5789   28.325   1.1642   27.021   2.5344   29.433   2.1535   51.709   2.4506   54.063   1.9916 -2.354340 3.157875 
1 1 1   26   23   10 o   72.676   1.5202   53.260   1.5468   53.530   3.3731   53.032   2.8570   72.795   2.3168   72.557   1.9688 0.2377625 3.040330 
1 1 1   26   23   11 o   87.998   1.5409   78.143   1.9132   79.506   4.0028   76.895   3.6649   88.702   2.2563   87.294   2.0992 1.407768 3.081804 
1 1 1   26   23   12 o   23.635   2.9894   5.8257   0.9709   6.9519   2.1842   4.9244   1.7480   25.846   4.2254   21.424   4.2300 4.421574 5.978899 
1 1 1   26   23   13 o   42.941   1.7837   18.701   1.0813   20.438   2.2487   17.093   2.0828   44.863   2.5062   41.019   2.5388 3.843857 3.567454 
1 1 1   26   23   14 o   32.459   2.4299   10.823   1.1099   12.383   2.3962   9.4771   2.0675   34.619   3.4608   30.299   3.4118 4.319654 4.859754 
1 1 1   26   23   15 o   13.489   3.8216   1.1832   1.1008   1.5391   2.3869   0.8786   2.0429   14.350   5.6581   12.628   5.1386 1.722017 7.643238 
1 1 1   26   23   16 o   49.030   1.7850   24.217   1.2220   30.450   2.7494   19.231   2.1995   54.642   2.5159   43.419   2.5330 11.22342 3.570084 
1 1 1   26   23   17 o   44.225   2.0571   20.030   1.2759   21.360   2.8047   18.920   2.3409   45.489   3.0829   42.960   2.7245 2.528858 4.114212 
1 1 1   26   23   18 o   26.042   2.7859   6.9292   0.9710   8.5924   2.5375   5.8982   1.5729   28.274   4.4872   23.809   3.3031 4.465834 5.571880 
1 1 1   26   23   19 o   46.202   1.9411   22.020   1.2610   22.020   2.6849   22.020   2.3777   46.114   2.9112   46.290   2.5683 -0.1763649 3.882168 
1 1 1   26   23   20 o   33.250   2.5366   11.704   1.1920   11.861   2.4422   11.554   2.3286   33.434   3.6523   33.065   3.5212 0.3686142 5.073299 
1 1 1   26   23   21 o   33.803   2.1304   11.881   1.0128   12.552   2.1873   11.302   1.8862   34.620   3.1590   32.986   2.8591 1.634544 4.260711 
1 1 1   26   23   22 o   11.405   3.7856  -1.7393   1.4339  -2.4883   2.3992  -0.6267   3.5635   9.4866   4.5325   13.324   6.0647 -3.837054 7.571276 
1 1 1   26   23   23 f   13.492   3.9511   0.2959   1.4108   2.6604   2.2180  -3.8369   3.8769   15.381   5.5799   11.602   5.5954 3.779389 7.902182 
1 1 1   26   23   24 f   22.232   3.7730   5.7676   1.1211   8.5371   2.9307   4.0520   1.8155   26.097   5.7689   18.367   4.8645 7.730467 7.546053 
1 1 1   26   23   25 f   32.101   2.9491   11.351   1.3183   14.570   3.0075   8.8381   2.3470   36.096   4.1660   28.106   4.1753 7.989927 5.898167 
1 1 1   26   23   26 o   15.318   3.8973   2.8269   1.0483   3.3178   2.5283   2.4791   1.7910   16.189   5.9491   14.447   5.0362 1.741667 7.794562 
1 1 1   26   23   27 o   53.558   3.1349   33.862   2.0096   30.477   5.5450   35.786   3.1519   49.054   5.6519   58.063   2.7142 -9.009220 6.269839 
1 1 1   26   24    0 f   39.787   1.6834   15.948   0.9402   15.873   2.0183   16.014   1.7603   39.679   2.5433   39.895   2.2061 -0.2163086 3.366767 
1 1 1   26   24    1 o   41.574   1.6304   17.427   0.9561   19.077   1.9292   15.805   1.8954   43.539   2.2155   39.609   2.3927 3.929733 3.260886 
1 1 1   26   24    2 o   17.738   2.9740   3.3682   0.7413   2.6665   1.5268   4.0305   1.4408   15.909   4.5612   19.568   3.8176 -3.659359 5.948021 
1 1 1   26   24    3 o   87.963   1.4518   77.696   1.7945   79.817   3.8707   75.863   3.3454   89.050   2.1733   86.877   1.9254 2.172852 2.903527 
1 1 1   26   24    4 o   34.936   2.0950   13.083   0.9508   8.1961   2.0429   17.338   1.7787   28.368   3.6006   41.504   2.1428 -13.13568 4.190009 
1 1 1   26   24    5 o   25.946   2.4057   6.7479   0.8544   7.5356   2.0675   6.1931   1.4561   27.164   3.8055   24.729   2.9441 2.434608 4.811458 
1 1 1   26   24    6 o   38.698   1.9641   15.201   1.0678   14.312   2.2333   16.014   2.0459   37.578   2.9716   39.817   2.5692 -2.238647 3.928232 
1 1 1   26   24    7 o   73.816   1.4170   54.890   1.4746   53.877   3.0689   55.827   2.8385   73.137   2.0981   74.496   1.9052 -1.359230 2.834001 
1 1 1   26   24    8 o   78.301   1.4837   61.545   1.6070   63.861   3.6987   59.766   2.8416   79.529   2.3254   77.074   1.8434 2.454651 2.967415 
1 1 1   26   24    9 o   39.105   1.9856   15.072   1.0684   20.770   2.5774   11.038   1.8248   45.226   2.8495   32.984   2.7661 12.24214 3.971277 
1 1 1   26   24   10 o   29.402   2.5287   8.7468   1.0250   9.8857   2.4361   7.9196   1.7695   30.951   3.9354   27.853   3.1764 3.097466 5.057391 
1 1 1   26   24   11 o   57.000   1.6024   32.641   1.2736   35.245   2.8815   30.579   2.2825   58.969   2.4432   55.030   2.0739 3.939320 3.204744 
1 1 1   26   24   12 o   51.705   1.4079   26.886   1.0117   27.980   2.2948   26.023   1.8094   52.593   2.1816   50.818   1.7803 1.775471 2.815847 
1 1 1   26   24   13 f   85.924   1.6408   75.087   1.9695   72.957   4.2824   76.901   3.6465   84.676   2.5287   87.172   2.0915 -2.496490 3.281583 
1 1 1   26   24   14 o   31.455   2.3355   9.9355   0.9831   11.664   2.5405   8.8443   1.6036   33.478   3.7943   29.432   2.7242 4.046234 4.670997 
1 1 1   26   24   15 o   32.870   2.3232   10.897   0.9902   12.328   2.6911   10.064   1.5667   34.314   3.9212   31.427   2.4927 2.887430 4.646456 
1 1 1   26   24   16 o   43.707   1.9297   19.450   1.1855   21.854   2.5928   17.424   2.1842   46.149   2.8091   41.266   2.6465 4.882511 3.859421 
1 1 1   26   24   17 o   14.046   3.8104   1.5387   1.1059   0.3901   2.4883   2.4576   1.9907   12.757   5.4634   15.334   5.3129 -2.576733 7.620781 
1 1 1   26   24   18 o   39.144   2.1548   15.880   1.1800   16.063   2.5835   15.726   2.1719   39.234   3.2925   39.053   2.7807 0.1804504 4.309611 
1 1 1   26   24   19 o   13.171   3.9440   0.5498   1.2882   1.8739   2.7494  -0.6175   2.4238   15.028   6.0226   11.315   5.0939 3.713058 7.887961 
1 1 1   26   24   20 o   11.507   3.8212  -2.0154   1.3569  -3.5850   2.1350   0.7219   3.7233   8.0960   3.9583   14.917   6.5374 -6.821338 7.642363 
1 1 1   26   24   21 o   29.810   2.4874   9.4440   1.0355   9.2283   2.2518   9.6276   1.9169   29.331   3.8386   30.289   3.1644 -0.9585743 4.974718 
1 1 1   26   24   22 o   16.957   4.1951   3.3251   1.3022   2.0060   2.8969   4.4022   2.3654   14.995   6.1134   18.918   5.7465 -3.923190 8.390211 
1 1 1   26   24   23 o   32.440   3.0724   11.825   1.3900   10.660   2.9184   12.884   2.6542   30.549   4.7766   34.331   3.8656 -3.781693 6.144801 
1 1 1   26   24   24 o   16.564   3.8295   3.3711   1.0172   3.7448   2.3286   3.0812   1.8063   17.190   5.7529   15.938   5.0561 1.252481 7.658996 
1 1 1   26   24   25 o   30.036   3.4996   10.793   1.4160   9.3512   2.9921   12.088   2.6880   27.260   5.6755   32.812   4.0960 -5.552546 6.999235 
1 1 1   26   24   26 o   36.109   2.6876   14.499   1.3687   15.649   2.9030   13.474   2.5897   37.377   3.8834   34.840   3.7165 2.537151 5.375275 
1 1 1   26   24   27 o   11.258   3.8116  -2.1997   1.6648  -4.7339   4.5742  -0.7496   2.6173   11.620   5.7126   10.896   5.0477 0.7233667 7.623166 
1 1 1   26   25    0 o   43.422   1.5485   18.181   0.9088   24.250   2.3531   14.362   1.4807   49.049   2.3988   37.796   1.9588 11.25279 3.096953 
1 1 1   26   25    1 f   21.249   2.6008   4.7227   0.7510   4.1533   1.5913   5.2316   1.4223   19.783   4.1541   22.716   3.1307 -2.933310 5.201693 
1 1 1   26   25    2 f   15.597   3.1328   2.5093   0.7906   0.8632   1.9108   3.6710   1.3486   12.537   5.0223   18.657   3.7462 -6.120172 6.265517 
1 1 1   26   25    3 o   16.139   3.0845   2.5817   0.7442   4.4636   1.7818   1.2319   1.2780   20.445   4.4800   11.833   4.2412 8.612269 6.169069 
1 1 1   26   25    4 o   76.741   1.4605   59.319   1.5742   58.571   3.3608   59.978   2.9614   76.251   2.2038   77.230   1.9173 -0.9791336 2.921031 
1 1 1   26   25    5 o   71.667   1.5555   51.873   1.5387   50.835   3.4990   52.688   2.7464   70.956   2.4656   72.379   1.8972 -1.423126 3.111064 
1 1 1   26   25    6 o   51.971   1.6532   27.047   1.1832   28.901   2.7832   25.676   2.0582   53.451   2.6035   50.492   2.0382 2.958702 3.306457 
1 1 1   26   25    7 o   65.416   1.4970   43.102   1.3613   43.533   3.0566   42.756   2.4545   65.655   2.3278   65.177   1.8830 0.4779282 2.994043 
1 1 1   26   25    8 o   63.228   1.6705   40.252   1.4603   41.693   3.3638   39.146   2.5805   64.147   2.6220   62.310   2.0707 1.836449 3.341033 
1 1 1   26   25    9 o   14.641   3.6374   1.8635   0.9881   0.4424   2.4238   2.8416   1.6681   12.980   5.4681   16.302   4.7983 -3.322356 7.274879 
1 1 1   26   25   10 o   30.571   2.2416   9.5398   0.9672   10.420   2.0275   8.7368   1.8493   31.916   3.1763   29.227   3.1638 2.689016 4.483152 
1 1 1   26   25   11 o   70.085   1.4250   49.932   1.3924   45.794   2.9829   53.554   2.6112   67.273   2.2170   72.898   1.7910 -5.625763 2.850066 
1 1 1   26   25   12 o   16.833   3.0876   3.1324   0.7776   1.8278   1.7480   4.1779   1.4008   13.876   4.9614   19.791   3.6766 -5.915460 6.175241 
1 1 1   26   25   13 o   22.552   3.1194   5.7919   0.8976   4.0059   2.2303   6.9949   1.5022   18.958   5.5380   26.146   2.8728 -7.187239 6.238811 
1 1 1   26   25   14 f   23.006   3.4252   5.7256   1.0648   7.3728   2.4822   4.4882   1.8647   25.855   4.9779   20.157   4.7063 5.697805 6.850440 
1 1 1   26   25   15 o   25.821   2.5749   6.9740   0.9354   6.1501   1.8616   7.8059   1.8801   24.223   3.8426   27.419   3.4284 -3.195415 5.149723 
1 1 1   26   25   16 f   31.173   2.7963   10.283   1.2234   9.6369   2.5590   10.875   2.3439   30.106   4.2499   32.240   3.6352 -2.133736 5.592532 
1 1 1   26   25   17 f   39.539   2.0587   16.058   1.0625   16.533   2.7709   15.762   1.7234   39.739   3.4865   39.339   2.1904 0.3997421 4.117464 
1 1 1   26   25   18 o   29.881   2.5036   9.4091   1.0571   9.4618   2.0705   9.3542   2.1596   30.005   3.4503   29.757   3.6287 0.2474213 5.007238 
1 1 1   26   25   19 o   27.644   2.8887   7.9989   1.0855   9.9717   2.7341   6.7000   1.8002   30.152   4.5338   25.136   3.5808 5.015499 5.777389 
1 1 1   26   25   20 o   28.348   2.5620   8.4219   1.0101   9.7321   2.3378   7.4250   1.7787   30.143   3.8779   26.554   3.3492 3.589148 5.123998 
1 1 1   26   25   21 o   31.451   2.7648   10.720   1.2179   10.718   2.6358   10.721   2.2641   31.250   4.2172   31.652   3.5765 -0.4018898 5.529595 
1 1 1   26   25   22 o   13.983   3.5748   2.0094   0.9077   3.0443   2.0613   1.1950   1.6220   16.080   5.4127   11.886   4.6713 4.194759 7.149677 
1 1 1   26   25   23 o   27.671   3.7904   9.1713   1.4415   13.385   3.2563   5.8245   2.5866   34.024   4.7853   21.318   5.8795 12.70578 7.580760 
1 1 1   26   25   24 o   22.160   3.3025   5.6569   1.0389   9.0870   2.3808   3.0013   1.8432   28.497   4.1772   15.822   5.1164 12.67526 6.605065 
1 1 1   26   25   25 f   17.635   4.1351   4.0073   1.2355   2.6911   2.3654   5.4467   2.5866   15.068   5.7089   20.203   5.9837 -5.135522 8.270155 
1 1 1   26   25   26 o   15.145   4.1804   2.0792   1.4796   4.8015   2.8232  -0.9185   3.1089   18.570   6.3345   11.720   5.4568 6.850089 8.360758 
1 1 1   26   26    0 o   86.375   1.5439   75.587   1.8648   69.049   3.9383   81.466   3.5420   82.749   2.3797   90.001   1.9678 -7.251465 3.087865 
1 1 1   26   26    1 o   10.607   2.8478   0.3037   0.6922  -1.4868   1.6005   1.6681   1.2196   8.3181   3.8893   12.896   4.1610 -4.578009 5.695673 
1 1 1   26   26    2 o   11.801   2.8421   0.9545   0.6684  -0.5898   1.4162   2.3347   1.2657   8.7455   3.9170   14.857   4.1190 -6.111443 5.684116 
1 1 1   26   26    3 o   64.696   1.4322   42.218   1.3043   40.415   2.7156   43.883   2.5098   63.339   2.1437   66.053   1.8998 -2.713829 2.864433 
1 1 1   26   26    4 o   63.494   1.4872   40.616   1.3290   40.646   2.8170   40.590   2.5160   63.489   2.2185   63.499   1.9811 -0.1008987E-01 2.974302 
1 1 1   26   26    5 o   16.508   2.8908   2.9065   0.7695   0.5437   1.8739   4.5527   1.3056   11.859   4.8895   21.157   3.0855 -9.297791 5.781636 
1 1 1   26   26    6 o   35.108   2.0082   12.580   0.9891   10.924   1.9968   14.205   1.9599   32.767   3.0470   37.449   2.6168 -4.682339 4.016432 
1 1 1   26   26    7 o   40.030   1.8531   16.391   0.9715   15.557   2.4576   16.936   1.6067   39.061   3.1458   40.998   1.9594 -1.936501 3.706149 
1 1 1   26   26    8 o   39.878   1.9814   16.109   1.0782   16.583   2.5682   15.765   1.8586   40.284   3.1876   39.471   2.3543 0.8129616 3.962754 
1 1 1   26   26    9 o   47.795   1.7572   23.161   1.1727   23.237   2.5835   23.098   2.1473   47.805   2.7022   47.784   2.2469 0.2058411E-01 3.514300 
1 1 1   26   26   10 o   22.485   2.9122   5.4973   0.8820   3.9291   1.8309   6.9550   1.7019   18.934   4.8210   26.035   3.2685 -7.100981 5.824489 
1 1 1   26   26   11 o   43.854   1.7020   19.424   1.0344   20.512   2.3777   18.586   1.8309   44.863   2.6500   42.845   2.1366 2.017422 3.404073 
1 1 1   26   26   12 o   63.933   1.6719   41.579   1.4732   41.036   3.3700   42.000   2.6173   63.432   2.6564   64.434   2.0310 -1.002579 3.343857 
1 1 1   26   26   13 o   40.457   1.9833   16.949   1.0026   16.014   2.7371   17.489   1.5821   39.316   3.4809   41.597   1.9017 -2.280464 3.966521 
1 1 1   26   26   14 o   11.204   3.1560   0.7009   0.7216   0.1167   1.1950   1.5913   1.8217   8.9891   3.8158   13.419   5.0282 -4.430153 6.312087 
1 1 1   26   26   15 o   31.838   2.5074   10.561   1.1255   9.3542   2.1627   11.870   2.3470   29.919   3.6143   33.757   3.4763 -3.838720 5.014755 
1 1 1   26   26   16 o   33.164   2.5369   12.194   1.0487   8.8074   2.5743   14.521   1.7695   28.609   4.4992   37.719   2.3456 -9.109928 5.073898 
1 1 1   26   26   17 o   23.667   2.8353   6.0579   0.9240   5.8952   1.9231   6.2085   1.7787   23.092   4.3240   24.242   3.6686 -1.150524 5.670557 
1 1 1   26   26   18 o   25.309   3.2053   7.0771   1.1080   7.2008   2.4299   6.9734   2.0367   25.116   5.0149   25.502   3.9932 -0.3861408 6.410505 
1 1 1   26   26   19 o   15.962   4.0277   2.7639   1.1463   2.4730   2.6481   2.9860   2.0214   15.700   6.0133   16.224   5.3600 -0.5240784 8.055414 
1 1 1   26   26   20 o   18.413   3.6785   3.9807   1.0101   3.2164   1.9722   4.7831   2.0705   16.643   5.2835   20.183   5.1194 -3.540081 7.356909 
1 1 1   26   26   21 o   13.566   3.6391   1.2450   1.1040  -1.0506   2.3378   3.2993   2.0920   10.475   4.8207   16.657   5.4529 -6.182316 7.278247 
1 1 1   26   26   22 f   36.418   2.3659   14.240   1.2093   16.441   2.4576   12.107   2.3808   39.353   3.1225   33.482   3.5553 5.870575 4.731840 
1 1 1   26   26   23 o   42.651   2.2172   19.521   1.3309   17.538   2.6696   21.492   2.6542   40.324   3.3101   44.977   2.9507 -4.652130 4.434317 
1 1 1   26   26   24 o   15.493   3.9957   2.7996   1.0668   3.1611   2.9891   2.5989   1.6589   16.190   6.3470   14.795   4.8557 1.394717 7.991391 
1 1 1   26   26   25 o   45.826   2.1693   22.606   1.4022   23.934   2.7709   21.246   2.8385   47.334   2.9270   44.319   3.2024 3.015186 4.338528 
1 1 1   26   26   26 o   17.633   4.6345   4.1187   1.7756   0.9093   4.6909   6.0733   2.8570   14.648   6.7748   20.619   6.3259 -5.970819 9.269085 
1 1 1   26   27    0 o   13.071   3.4632   0.4830   1.0419   2.5958   1.7203  -2.7617   2.6419   15.796   4.9216   10.347   4.8738 5.448929 6.926468 
1 1 1   26   27    1 o   34.742   2.0623   12.940   0.9092   9.3696   2.1903   15.474   1.5544   30.278   3.6171   39.207   1.9823 -8.929268 4.124683 
1 1 1   26   27    2 o   17.387   2.9088   3.3801   0.7624   0.8970   1.9692   4.9490   1.2442   12.681   5.0907   22.094   2.8156 -9.412852 5.817510 
1 1 1   26   27    3 o   46.699   1.4899   21.870   0.9557   22.807   2.2487   21.178   1.6620   47.515   2.3663   45.884   1.8111 1.631729 2.979809 
1 1 1   26   27    4 o   41.734   1.7846   17.967   1.0031   15.572   2.3163   19.796   1.7695   39.141   2.9589   44.327   1.9959 -5.186104 3.569125 
1 1 1   26   27    5 o   81.652   1.4821   66.835   1.6752   70.659   3.8676   63.913   2.9553   83.625   2.3125   79.679   1.8545 3.945518 2.964239 
1 1 1   26   27    6 o   42.655   1.7827   18.520   1.0664   17.031   2.2272   19.888   2.0459   40.957   2.7190   44.353   2.3065 -3.395924 3.565470 
1 1 1   26   27    7 o   52.024   1.6427   27.315   1.1264   27.740   2.8815   27.043   1.8493   52.228   2.7586   51.819   1.7844 0.4090729 3.285410 
1 1 1   26   27    8 o   57.085   1.6111   32.763   1.2767   34.969   2.9276   31.058   2.2641   58.710   2.4933   55.461   2.0411 3.249336 3.222214 
1 1 1   26   27    9 f   23.199   3.0201   5.4606   0.9393   7.9995   2.3808   3.8062   1.5514   27.651   4.3051   18.747   4.2369 8.904072 6.040291 
1 1 1   26   27   10 o   41.639   1.7313   17.660   0.9917   17.344   2.2764   17.904   1.7572   41.217   2.7614   42.061   2.0889 -0.8443298 3.462499 
1 1 1   26   27   11 o   40.028   1.8382   16.340   1.0313   16.162   2.2241   16.494   1.9231   39.766   2.7965   40.290   2.3865 -0.5243568 3.676431 
1 1 1   26   27   12 o   44.869   1.8437   20.361   1.1419   21.968   2.6726   19.163   1.9937   46.301   2.8862   43.438   2.2949 2.863514 3.687357 
1 1 1   26   27   13 o   26.269   2.9843   7.6764   0.9565   6.2669   2.4484   8.5801   1.5698   23.585   5.3174   28.953   2.7109 -5.367527 5.968570 
1 1 1   26   27   14 o   11.677   3.7536  -0.7114   1.1874  -1.0015   1.8371  -0.1812   3.3577   9.4699   4.3225   13.883   6.1378 -4.413414 7.507141 
1 1 1   26   27   15 f   34.861   2.4443   12.696   1.1979   12.574   2.5436   12.804   2.2641   34.607   3.6750   35.115   3.2238 -0.5084076 4.888583 
1 1 1   26   27   16 o   29.429   2.6779   9.0776   1.0993   10.239   2.5037   8.1684   1.9599   30.976   4.0413   27.882   3.5147 3.094414 5.355843 
1 1 1   26   27   17 o   21.864   3.3344   5.3610   1.0332   7.4434   2.1811   3.4867   1.9630   26.303   4.1461   17.425   5.2233 8.878326 6.668786 
1 1 1   26   27   18 o   19.548   3.7652   4.2906   1.1390   7.3175   2.5989   1.9292   2.0275   25.015   5.3504   14.081   5.2990 10.93428 7.530341 
1 1 1   26   27   19 o   20.024   3.6524   4.6940   1.0432   4.9766   2.0429   4.3991   2.1320   20.724   4.9827   19.324   5.3416 1.400877 7.304733 
1 1 1   26   27   20 o   19.688   4.0964   4.7968   1.2725   3.3638   2.7924   5.9965   2.3378   16.980   6.2511   22.396   5.2959 -5.416117 8.192786 
1 1 1   26   27   21 o   19.635   3.4618   4.5173   0.9354   4.9521   2.2272   4.2025   1.6128   20.142   5.4121   19.127   4.3180 1.014824 6.923576 
1 1 1   26   27   22 o   14.147   3.9466   2.0208   1.1704   2.4760   2.4023   1.5882   2.2825   14.912   5.7229   13.381   5.4362 1.531208 7.893268 
1 1 1   26   27   23 o   14.731   3.1494   0.0241   1.0435  -4.8138   1.8186   6.5372   2.4484   6.4455   3.2344   23.017   5.4050 -16.57158 6.298841 
1 1 1   26   27   24 o   13.850   4.0187   1.6714   1.1725   3.6250   3.1242   0.4977   1.8770   16.724   6.5027   10.975   4.7240 5.748379 8.037476 
1 1 1   26   27   25 o   12.350   3.8469   0.5924   1.3133   0.1382   2.7187   1.0168   2.5405   12.000   5.3990   12.700   5.4814 -0.6998873 7.693815 
1 1 1   26   28    0 o   45.022   1.6713   20.068   1.0325   23.504   2.5098   17.667   1.7541   48.180   2.6046   41.863   2.0951 6.317165 3.342650 
1 1 1   26   28    1 o   13.553   3.4193   1.6608   0.8196   1.3763   1.9630   1.8647   1.4070   13.485   5.1738   13.622   4.4718 -0.1372576 6.838513 
1 1 1   26   28    2 o   42.565   1.7015   17.932   0.9868   20.868   2.4422   15.941   1.6558   45.368   2.6916   39.761   2.0822 5.607159 3.402952 
1 1 1   26   28    3 f   23.064   2.3813   5.3547   0.7478   5.9843   1.8340   4.9213   1.2626   24.121   3.8016   22.006   2.8687 2.115107 4.762523 
1 1 1   26   28    4 o   53.118   1.5909   27.929   1.1689   33.807   2.7832   23.673   2.0152   57.798   2.4077   48.438   2.0802 9.359966 3.181886 
1 1 1   26   28    5 o   67.945   1.5853   46.614   1.4915   47.201   3.3946   46.154   2.6604   68.241   2.4872   67.650   1.9663 0.5911865 3.170533 
1 1 1   26   28    6 o   39.288   1.7040   15.269   0.9152   18.272   2.2579   13.222   1.5391   42.402   2.6625   36.174   2.1273 6.227859 3.407972 
1 1 1   26   28    7 o   36.891   2.0694   13.918   1.0562   13.630   2.3808   14.147   1.8985   36.458   3.2651   37.324   2.5432 -0.8666801 4.138747 
1 1 1   26   28    8 o   14.916   3.7020   2.1607   0.9392   2.4177   2.2856   1.9814   1.5944   15.794   5.6707   14.039   4.7603 1.754973 7.403912 
1 1 1   26   28    9 o   41.399   1.9375   17.333   1.1207   19.433   2.5344   15.667   2.0091   43.573   2.9082   39.225   2.5610 4.347958 3.875093 
1 1 1   26   28   10 o   20.355   3.1097   4.4909   0.8640   5.0719   1.8862   3.9997   1.5944   21.545   4.5215   19.164   4.2704 2.381742 6.219382 
1 1 1   26   28   11 o   21.512   2.9614   4.9895   0.8620   5.3453   1.8893   4.6909   1.5852   22.146   4.4220   20.878   3.9402 1.268038 5.922812 
1 1 1   26   28   12 f   26.930   2.6635   7.4119   0.9447   8.4234   2.4945   6.7953   1.5206   28.150   4.4307   25.709   2.9574 2.440603 5.326971 
1 1 1   26   28   13 o   31.951   2.6916   10.846   1.1755   9.6399   2.6296   11.821   2.1258   30.085   4.3704   33.817   3.1431 -3.732668 5.383267 
1 1 1   26   28   14 o   16.433   3.8365   2.9379   1.0322   3.4130   2.2118   2.5221   1.9354   17.454   5.6008   15.412   5.2447 2.042390 7.673091 
1 1 1   26   28   15 o   31.567   2.7080   10.698   1.1754   9.1607   2.5405   12.021   2.1873   29.168   4.3550   33.966   3.2198 -4.797657 5.415980 
1 1 1   26   28   16 o   11.950   3.8980  -1.3860   1.4402  -2.2979   2.4115  -0.0338   3.5758   9.7702   4.6205   14.130   6.2793 -4.359844 7.796041 
1 1 1   26   28   17 o   15.344   3.4914   2.6154   0.8512   2.4607   2.0552   2.7249   1.4531   15.144   5.3833   15.544   4.4475 -0.3992071 6.982865 
1 1 1   26   28   18 o   19.546   4.0958   4.5690   1.2163   4.2117   2.5805   4.8875   2.3009   18.781   6.0519   20.311   5.5206 -1.529642 8.191597 
1 1 1   26   28   19 o   38.594   2.2790   15.828   1.2319   13.975   2.5252   17.593   2.4054   36.198   3.4880   40.991   2.9340 -4.792854 4.557934 
1 1 1   26   28   20 o   34.572   2.7428   12.917   1.3298   14.832   2.9553   11.351   2.4177   36.776   4.0179   32.367   3.7347 4.408749 5.485610 
1 1 1   26   28   21 o   11.376   3.4815   0.3517   1.0204  -0.1475   1.8555   0.9615   2.2671   10.213   4.5327   12.538   5.2857 -2.325674 6.963040 
1 1 1   26   28   22 o   26.025   3.5727   7.9610   1.2410   9.9256   2.9460   6.5311   2.1443   28.534   5.3597   23.515   4.7256 5.018827 7.145440 
1 1 1   26   28   23 o   14.498   4.0217   1.3691   1.4307   3.7663   2.2825  -2.6573   3.8339   17.143   5.6957   11.854   5.6793 5.289010 8.043364 
1 1 1   26   28   24 o   33.838   3.1185   13.300   1.4328   12.457   3.2809   13.953   2.5436   32.097   5.1108   35.578   3.5747 -3.480705 6.236914 
1 1 1   26   28   25 o   18.140   4.8425   4.8333   1.7506   3.8431   4.8568   5.3914   2.7371   16.820   7.4161   19.460   6.2291 -2.639776 9.685053 
1 1 1   26   29    0 o   25.155   2.2780   6.5968   0.7399   5.8737   1.8739   7.0687   1.2227   23.866   3.9259   26.444   2.3118 -2.578119 4.555961 
1 1 1   26   29    1 o   52.129   1.5472   27.662   1.1251   24.690   2.3747   30.339   2.1381   49.393   2.4038   54.865   1.9485 -5.471912 3.094386 
1 1 1   26   29    2 o   18.908   2.9457   4.1683   0.7632   1.7265   2.0060   5.6678   1.2319   14.180   5.2837   23.635   2.6060 -9.454489 5.891436 
1 1 1   26   29    3 o   48.344   1.6475   23.358   1.0996   26.060   2.5958   21.372   1.9077   50.678   2.5611   46.009   2.0732 4.669296 3.295035 
1 1 1   26   29    4 o   29.564   2.3861   8.5782   0.9486   11.412   2.4883   6.8321   1.5329   33.251   3.7418   25.878   2.9618 7.372322 4.772119 
1 1 1   26   29    5 o   51.822   1.5578   27.219   1.1367   25.995   2.3593   28.358   2.1934   50.661   2.3285   52.983   2.0699 -2.322556 3.115539 
1 1 1   26   29    6 o   23.438   2.5289   5.9018   0.7736   4.7524   1.7326   6.8291   1.3978   20.979   4.2775   25.896   2.6988 -4.916672 5.057727 
1 1 1   26   29    7 o   36.241   2.3732   14.434   1.0857   9.5693   2.5252   18.103   1.9046   30.225   4.1772   42.257   2.2536 -12.03168 4.746386 
1 1 1   26   29    8 o   11.472   3.6853  -1.3535   1.3278  -0.2918   2.4299  -2.6327   2.9276   11.951   5.2591   10.992   5.1640 0.9591036 7.370532 
1 1 1   26   29    9 o   46.494   1.8989   22.022   1.2272   22.450   2.7617   21.679   2.2088   46.803   2.9504   46.185   2.3912 0.6179810 3.797723 
1 1 1   26   29   10 o   21.684   3.2855   5.1150   1.0051   3.4652   1.9139   6.9396   2.1166   17.679   5.1192   25.689   4.1196 -8.010870 6.570990 
1 1 1   26   29   11 o   25.201   2.6182   6.6082   0.9250   6.9611   2.0306   6.3130   1.6988   25.744   3.9438   24.657   3.4449 1.087540 5.236483 
1 1 1   26   29   12 o   30.190   2.7543   9.4849   1.1430   10.377   2.7126   8.8351   1.9753   31.222   4.3440   29.157   3.3873 2.064697 5.508564 
1 1 1   26   29   13 o   41.435   2.1250   17.617   1.2077   18.598   2.8570   16.899   2.0920   42.251   3.3810   40.619   2.5752 1.632153 4.250003 
1 1 1   26   29   14 o   29.668   2.4263   9.2094   1.0117   10.810   2.1197   7.7476   1.9354   32.185   3.2929   27.150   3.5642 5.035250 4.852524 
1 1 1   26   29   15 o   20.754   3.9198   4.8946   1.1646   6.9980   2.7648   3.3638   2.0122   24.353   5.7598   17.154   5.3182 7.198446 7.839535 
1 1 1   26   29   16 o   26.283   3.1272   7.6054   1.1068   7.8305   2.5375   7.4312   1.9630   26.153   5.0307   26.413   3.7160 -0.2597427 6.254325 
1 1 1   26   29   17 o   16.666   3.9293   3.0979   1.1243   1.9968   2.2641   4.1841   2.2333   14.503   5.5587   18.830   5.5551 -4.327106 7.858644 
1 1 1   26   29   18 o   13.225   3.8155   1.0964   1.1312   2.4453   2.5590   0.0276   2.0275   15.437   5.9117   11.012   4.8252 4.424789 7.630903 
1 1 1   26   29   19 o   17.613   3.8904   3.7416   1.0758   4.1687   2.2180   3.3393   2.0890   18.487   5.5543   16.738   5.4489 1.749088 7.780777 
1 1 1   26   29   20 o   33.532   2.9510   12.591   1.3682   10.970   2.9123   14.027   2.5805   31.040   4.6912   36.025   3.5815 -4.985645 5.902070 
1 1 1   26   29   21 o   24.387   3.1146   6.8976   1.0144   6.4420   2.3040   7.2561   1.8125   22.961   5.1455   25.813   3.5108 -2.852591 6.229121 
1 1 1   26   29   22 o   15.779   3.8509   2.8533   1.0948   1.4008   3.0996   3.6465   1.6927   14.127   6.0754   17.431   4.7337 -3.304314 7.701851 
1 1 1   26   29   23 o   30.818   3.3008   11.386   1.3407   8.4050   2.7556   14.211   2.6112   25.772   5.5071   35.863   3.6405 -10.09097 6.601652 
1 1 1   26   29   24 o   13.492   3.8142   1.4417   1.0917  -0.2642   1.8002   4.0704   2.7740   9.7317   4.3851   17.252   6.2421 -7.520226 7.628434 
1 1 1   26   30    0 o   28.107   2.0369   8.1890   0.7699   7.2192   1.7940   8.9180   1.3486   26.525   3.3818   29.689   2.2712 -3.164124 4.073741 
1 1 1   26   30    1 o   29.750   1.9888   9.2759   0.7380   8.0548   1.9630   10.012   1.1827   27.986   3.5071   31.513   1.8765 -3.527330 3.977623 
1 1 1   26   30    2 o   39.192   1.7379   15.575   0.9356   15.603   2.1719   15.554   1.6435   39.148   2.7740   39.236   2.0944 -0.8848953E-01 3.475846 
1 1 1   26   30    3 o   35.100   2.0843   13.000   0.9459   10.706   2.3194   14.580   1.5974   32.219   3.5994   37.981   2.1030 -5.761860 4.168688 
1 1 1   26   30    4 o   71.848   1.5228   52.032   1.4580   53.241   3.6587   51.232   2.4238   72.380   2.5274   71.315   1.6994 1.065590 3.045629 
1 1 1   26   30    5 o   19.640   2.9380   4.2136   0.7460   3.6096   1.9446   4.5896   1.2104   18.089   5.1353   21.191   2.8559 -3.102091 5.875982 
1 1 1   26   30    6 o   11.226   3.4351  -0.1469   0.9961  -0.9093   1.7940   0.8049   2.2395   9.4984   4.3180   12.954   5.3437 -3.455131 6.870256 
1 1 1   26   30    7 o   16.934   3.1639   3.1524   0.7677   2.7095   1.7664   3.4929   1.3578   15.881   4.9948   17.986   3.8851 -2.104125 6.327868 
1 1 1   26   30    8 o   12.779   3.9220  -0.0194   1.3131   0.6851   2.2917  -0.9646   3.0751   12.865   5.3627   12.692   5.7246 0.1731367 7.844084 
1 1 1   26   30    9 o   37.015   2.0623   13.763   1.0190   15.673   2.6266   12.552   1.6650   38.907   3.3755   35.124   2.3702 3.782845 4.124537 
1 1 1   26   30   10 o   16.927   2.9872   3.0945   0.8207   0.9216   1.8002   4.9152   1.5084   12.108   4.8647   21.745   3.4682 -9.637320 5.974407 
1 1 1   26   30   11 o   11.592   3.1850   0.7161   0.8087  -0.4792   1.6220   1.9046   1.6128   9.4368   4.2102   13.748   4.7804 -4.310679 6.370060 
1 1 1   26   30   12 o   18.990   4.2608   3.9560   1.4235   5.8337   2.4914   1.4531   3.3208   22.491   5.5624   15.488   6.4557 7.003062 8.521540 
1 1 1   26   30   13 o   45.191   2.0338   20.721   1.2553   23.759   3.0720   18.622   2.1228   47.758   3.2162   42.624   2.4901 5.133224 4.067504 
1 1 1   26   30   14 o   14.916   3.6933   2.3407   0.9533   2.6511   2.1289   2.0890   1.7265   15.680   5.4884   14.152   4.9435 1.527583 7.386535 
1 1 1   26   30   15 o   22.920   3.5205   5.4822   1.1519   11.050   3.0628   2.1258   1.8463   31.547   4.8544   14.293   5.1002 17.25392 7.041090 
1 1 1   26   30   16 o   12.360   3.8451  -0.0221   1.3118   0.6083   2.5651  -0.6820   2.6849   12.949   5.5464   11.771   5.3269 1.178421 7.690176 
1 1 1   26   30   17 o   33.779   2.3828   11.947   1.1256   14.832   2.5068   9.5969   2.0429   37.453   3.3465   30.105   3.3930 7.348679 4.765643 
1 1 1   26   30   18 o   12.550   3.9830  -0.3411   1.4804   0.6973   2.5498  -1.7787   3.5297   12.816   5.5109   12.284   5.7521 0.5322905 7.965985 
1 1 1   26   30   19 o   15.257   3.6381   2.6482   0.9006   2.7955   2.2917   2.5528   1.4838   15.635   5.6719   14.879   4.5576 0.7559547 7.276173 
1 1 1   26   30   20 o   14.149   4.4282   1.0463   1.6572   0.8970   2.6972   1.2841   4.2977   13.031   5.6365   15.267   6.8312 -2.236034 8.856332 
1 1 1   26   30   21 o   38.792   2.3398   16.219   1.2740   17.108   2.4422   15.249   2.6634   40.113   3.0442   37.470   3.5541 2.643780 4.679592 
1 1 1   26   30   22 o   14.459   4.2856   1.9001   1.4889   2.8754   3.0566   0.9738   2.9030   15.680   6.3228   13.237   5.7869 2.443535 8.571229 
1 1 1   26   30   23 o   10.044   3.2744  -2.6407   1.2432  -6.9274   2.7003   1.0168   2.3040   7.6945   3.8731   12.393   5.2807 -4.698654 6.548780 
1 1 1   26   31    0 o   14.793   2.9557   2.3250   0.6204   1.9200   1.7388   2.5498   0.9646   14.092   4.9574   15.493   3.2200 -1.401804 5.911361 
1 1 1   26   31    1 o   28.211   2.1947   8.3982   0.7717   7.2683   2.0490   9.0808   1.2380   26.453   3.8730   29.970   2.0654 -3.517141 4.389307 
1 1 1   26   31    2 o   16.838   2.7913   2.8965   0.6004   3.8369   1.7019   2.3839   0.9277   18.713   4.5786   14.962   3.1942 3.750735 5.582682 
1 1 1   26   31    3 o   89.768   1.6233   82.084   2.0099   79.110   4.5496   84.437   3.6004   88.136   2.5810   91.401   1.9696 -3.264771 3.246666 
1 1 1   26   31    4 o   36.085   2.1482   14.312   0.9776   9.0685   2.2333   18.395   1.7388   29.527   3.7818   42.642   2.0388 -13.11418 4.296367 
1 1 1   26   31    5 o   18.355   3.4404   3.5402   0.9000   5.4897   2.2118   2.2026   1.5176   22.238   5.0820   14.471   4.6388 7.766451 6.880784 
1 1 1   26   31    6 o   28.786   2.7257   9.1301   0.9661   7.0349   2.3562   10.586   1.6374   25.335   4.8237   32.237   2.5396 -6.901321 5.451426 
1 1 1   26   31    7 o   33.822   1.8494   11.682   0.8617   11.634   1.9784   11.720   1.5268   33.669   2.9380   33.974   2.2470 -0.3051033 3.698721 
1 1 1   26   31    8 o   13.790   3.2480   1.7897   0.8066   0.3348   2.0490   2.7341   1.3302   11.765   4.9955   15.815   4.1524 -4.049130 6.495985 
1 1 1   26   31    9 o   39.107   2.0923   15.888   1.1086   14.792   2.5897   16.709   1.9384   37.724   3.4324   40.490   2.3937 -2.766212 4.184686 
1 1 1   26   31   10 o   12.177   3.4777   0.6728   0.9677  -0.6820   2.3531   1.6189   1.6435   11.208   5.0337   13.146   4.7999 -1.938199 6.955405 
1 1 1   26   31   11 o   15.467   3.5936   2.5477   0.9176   3.2993   1.9507   1.8801   1.7326   17.135   5.2212   13.800   4.9391 3.335275 7.187156 
1 1 1   26   31   12 o   30.202   2.5370   9.4816   1.0392   10.359   2.5498   8.8781   1.7541   31.138   4.0942   29.265   2.9969 1.873388 5.073903 
1 1 1   26   31   13 o   16.112   3.9185   2.6738   1.0239   4.2762   2.6911   1.6896   1.6527   19.033   6.1845   13.192   4.8137 5.841528 7.837050 
1 1 1   26   31   14 o   31.005   2.4894   10.169   1.0665   10.181   2.4238   10.159   1.9046   30.810   3.9334   31.200   3.0523 -0.3895931 4.978795 
1 1 1   26   31   15 o   14.432   3.8514   1.6433   1.1835  -0.3072   2.5620   3.3178   2.1995   11.890   5.2983   16.974   5.5912 -5.084185 7.702888 
1 1 1   26   31   16 o   25.853   3.4336   7.6453   1.1954   6.9304   2.6726   8.2237   2.1627   24.075   5.6430   27.631   3.9135 -3.555805 6.867248 
1 1 1   26   31   17 o   14.103   4.2358   0.8991   1.5282   2.2395   2.5805  -1.0476   3.7478   15.010   5.8943   13.195   6.0848 1.815480 8.471550 
1 1 1   26   31   18 o   29.973   3.2129   10.102   1.3176   12.604   2.9000   8.0179   2.4146   33.654   4.3085   26.293   4.7672 7.361130 6.425710 
1 1 1   26   31   19 o   11.706   3.8558  -0.9079   1.3930  -0.2028   2.0828  -2.3316   4.2056   10.651   4.7608   12.762   6.0667 -2.111186 7.711680 
1 1 1   26   31   20 o   16.960   3.8034   3.4620   1.0206   2.5805   3.0536   3.9045   1.5329   15.579   6.3039   18.341   4.2573 -2.762300 7.606847 
1 1 1   26   31   21 f   15.484   3.9674   2.7825   1.1768   1.5114   2.9522   3.6250   1.9569   13.943   5.9604   17.025   5.2379 -3.081930 7.934828 
1 1 1   26   31   22 o   22.783   3.4589   6.3180   1.0688   5.8982   2.5098   6.6294   1.8616   21.199   5.7674   24.367   3.8200 -3.167377 6.917740 
1 1 1   26   31   23 o   12.479   3.6238   0.9507   1.1251  -1.1551   2.8293   2.3409   1.8678   10.954   5.1329   14.005   5.1166 -3.050948 7.247516 
1 1 1   26   32    0 o   20.873   3.1495   5.0768   0.7299   3.4744   2.4576   5.7539   1.0383   17.917   5.9101   23.829   2.1787 -5.912365 6.298919 
1 1 1   26   32    1 o   51.570   1.4524   26.679   1.0077   28.204   2.5037   25.651   1.6865   52.691   2.3758   50.449   1.6715 2.241821 2.904891 
1 1 1   26   32    2 o   44.439   1.6277   19.551   0.9275   22.051   2.5743   18.143   1.4500   46.458   2.7706   42.420   1.7091 4.037586 3.255319 
1 1 1   26   32    3 o   22.398   2.4636   5.2200   0.7190   5.4866   1.7910   5.0411   1.2012   22.573   4.1200   22.222   2.7026 0.3507519 4.927283 
1 1 1   26   32    4 o   54.603   1.4698   30.162   1.1264   30.634   2.4361   29.755   2.0951   54.954   2.2165   54.253   1.9309 0.7008705 2.939573 
1 1 1   26   32    5 o   63.632   1.6472   41.968   1.4208   35.727   3.2041   46.940   2.5528   59.114   2.7101   68.150   1.8730 -9.035110 3.294315 
1 1 1   26   32    6 o   18.969   2.9646   3.5797   0.7356   6.4113   2.0644   2.0122   1.1428   24.261   4.4180   13.677   3.9542 10.58393 5.929148 
1 1 1   26   32    7 o   16.393   3.3220   2.8852   0.7812   3.6004   1.9384   2.4023   1.3087   17.935   5.1385   14.851   4.2117 3.084780 6.644035 
1 1 1   26   32    8 f   32.772   2.0977   11.158   0.9354   10.426   2.1658   11.714   1.6466   31.661   3.4203   33.884   2.4298 -2.222837 4.195474 
1 1 1   26   32    9 o   23.076   3.3398   6.2871   0.9935   3.9690   2.5190   7.7967   1.6404   18.667   5.9758   27.485   2.9842 -8.818483 6.679533 
1 1 1   26   32   10 o   16.636   3.8860   2.7979   1.0227   4.8814   2.6911   1.5206   1.6497   20.377   6.1172   12.896   4.7942 7.481273 7.772038 
1 1 1   26   32   11 o   19.083   3.4136   4.0490   0.9471   6.0672   2.1166   2.4146   1.7142   23.247   4.7168   14.918   4.9359 8.328634 6.827254 
1 1 1   26   32   12 o   35.099   2.4179   13.136   1.1425   11.726   2.6542   14.202   2.0060   33.101   4.0093   37.098   2.7037 -3.997135 4.835753 
1 1 1   26   32   13 o   25.332   3.4286   7.1106   1.1617   8.1009   2.8140   6.4143   1.9784   26.268   5.5302   24.397   4.0545 1.870613 6.857250 
1 1 1   26   32   14 o   17.094   3.8967   3.3734   1.0715   3.6803   2.1965   3.0812   2.0920   17.735   5.5682   16.453   5.4529 1.282122 7.793495 
1 1 1   26   32   15 o   38.153   2.3987   15.210   1.2740   17.409   2.9338   13.523   2.2518   40.409   3.6301   35.898   3.1364 4.510918 4.797366 
1 1 1   26   32   16 o   29.533   2.6580   9.1015   1.0740   12.239   2.6757   6.9980   1.7940   33.494   3.9943   25.572   3.5078 7.921850 5.315990 
1 1 1   26   32   17 o   15.531   4.4172   1.9634   1.6020   3.6403   2.7648  -0.3471   3.8093   17.321   6.2352   13.740   6.2585 3.580859 8.834414 
1 1 1   26   32   18 o   16.833   4.1031   3.4625   1.1690   3.8216   2.6849   3.1857   2.0705   17.429   6.1573   16.237   5.4248 1.192062 8.206151 
1 1 1   26   32   19 o   23.364   3.8131   6.8085   1.2509   5.1487   2.4760   8.5033   2.5283   19.996   5.8333   26.733   4.9124 -6.737703 7.626202 
1 1 1   26   32   20 o   21.102   4.1370   5.8991   1.3456   4.1349   3.0013   7.3329   2.4392   17.692   6.4838   24.512   5.1400 -6.819962 8.274002 
1 1 1   26   32   21 o   31.263   3.4207   11.705   1.4523   10.070   2.9737   13.265   2.8385   28.368   5.4352   34.158   4.1550 -5.790369 6.841450 
1 1 1   26   32   22 o   11.907   3.8166  -0.0176   1.2632   0.8602   1.8033  -2.0705   4.2179   11.301   4.7366   12.512   5.9857 -1.211360 7.633128 
1 1 1   26   33    0 o   26.203   3.2227   5.8168   0.5965   10.540   3.6587   4.8968   0.7127   30.362   6.2394   22.045   1.6165 8.317133 6.445385 
1 1 1   26   33    1 o   10.504   2.9519   0.6069   0.6246  -0.2212   1.8862   1.0168   0.9339   10.612   4.6517   10.397   3.6355 0.2151442 5.903827 
1 1 1   26   33    2 o   18.438   2.8833   3.8707   0.7092   2.4392   1.8371   4.7708   1.1551   15.267   5.1098   21.609   2.6727 -6.341531 5.766563 
1 1 1   26   33    3 o   69.352   1.5566   48.309   1.4521   51.717   3.6219   46.028   2.4238   71.198   2.5435   67.505   1.7953 3.693810 3.113283 
1 1 1   26   33    4 o   64.627   1.5521   42.481   1.3313   42.068   3.3300   42.756   2.2180   64.169   2.5947   65.085   1.7039 -0.9160233 3.104191 
1 1 1   26   33    5 o   24.671   2.6535   6.6149   0.8562   5.3146   1.9016   7.6800   1.5575   21.994   4.4783   27.348   2.8475 -5.353769 5.306925 
1 1 1   26   33    6 o   45.648   1.6728   21.452   1.0291   19.950   2.4361   22.552   1.7818   44.094   2.7624   47.202   1.8874 -3.108280 3.345599 
1 1 1   26   33    7 o   28.979   2.4508   8.3113   0.9214   10.832   2.5958   6.9243   1.4285   31.990   4.0572   25.968   2.7505 6.022667 4.901670 
1 1 1   26   33    8 o   13.609   3.4446   1.7947   0.8089   2.0582   2.0214   1.6189   1.3486   14.533   5.3215   12.685   4.3751 1.848231 6.889152 
1 1 1   26   33    9 o   31.646   2.1696   10.324   0.9617   11.274   2.1381   9.5478   1.7480   32.890   3.2504   30.402   2.8748 2.488510 4.339292 
1 1 1   26   33   10 o   14.304   4.0302   0.4899   1.4488   3.3731   2.5344  -3.3577   3.3823   17.330   5.9957   11.279   5.3872 6.050387 8.060450 
1 1 1   26   33   11 f   16.595   3.6004   3.1228   0.9403   2.5313   1.9722   3.6618   1.7971   15.299   5.2895   17.891   4.8860 -2.592293 7.200823 
1 1 1   26   33   12 o   14.865   3.5889   2.1441   0.9984   3.8584   2.0060   0.4454   1.9876   18.181   5.2334   11.550   4.9125 6.631242 7.177796 
1 1 1   26   33   13 o   36.337   2.4140   14.075   1.1912   12.902   2.7402   14.976   2.1074   34.661   3.9529   38.014   2.7719 -3.352867 4.827929 
1 1 1   26   33   14 f   17.986   4.5398   3.6700   1.3796   3.7540   2.0828   3.5051   4.0858   17.848   5.3865   18.124   7.3093 -0.2762890 9.079607 
1 1 1   26   33   15 o   16.415   4.1316   3.0351   1.1337   3.7908   3.0443   2.5866   1.8063   17.746   6.5275   15.084   5.0669 2.662148 8.263254 
1 1 1   26   33   16 o   11.289   3.8070  -2.2469   1.5265  -2.8293   2.5129  -1.3455   3.8891   9.4553   4.5465   13.123   6.1076 -3.668220 7.614049 
1 1 1   26   33   17 o   33.959   2.5797   12.593   1.2277   11.354   2.5313   13.759   2.3839   32.101   3.9428   35.817   3.3278 -3.716331 5.159425 
1 1 1   26   33   18 o   15.864   3.9558   2.9530   1.1475   1.8555   2.8938   3.6741   1.9016   14.430   6.0212   17.298   5.1319 -2.868421 7.911515 
1 1 1   26   33   19 f   17.447   4.0591   3.8555   1.1700   4.3223   2.2948   3.3700   2.3869   18.420   5.6732   16.474   5.8071 1.946030 8.118293 
1 1 1   26   33   20 o   13.752   4.0680   1.6682   1.2897   2.2671   3.0351   1.2257   2.2426   14.868   6.1828   12.636   5.2884 2.232169 8.135986 
1 1 1   26   33   21 o   10.935   3.5300  -0.4767   1.2187  -1.0537   2.6481   0.0154   2.2579   10.799   5.0313   11.071   4.9526 -0.2719727 7.059921 
1 1 1   26   34    0 o   23.124   3.6338   6.5041   0.4828   4.5650   3.6649   6.7983   0.5560   20.221   7.1887   26.026   1.0682 -5.804508 7.267661 
1 1 1   26   34    1 o   50.012   2.2713   25.645   0.9321   26.189   4.3561   25.498   1.1858   49.642   4.3875   50.382   1.1768 -0.7399940 4.542624 
1 1 1   26   34    2 o   10.502   2.9240   0.7462   0.6131   0.7035   1.5514   0.7741   1.0138   11.122   4.4963   9.8823   3.7394 1.240092 5.848071 
1 1 1   26   34    3 o   13.636   3.1336   1.8890   0.6486   1.8309   1.8616   1.9200   0.9953   13.935   5.1065   13.337   3.6335 0.5982075 6.267282 
1 1 1   26   34    4 o   43.889   1.6934   19.445   1.0146   20.985   2.4484   18.355   1.7326   45.239   2.7061   42.538   2.0365 2.700516 3.386759 
1 1 1   26   34    5 o   74.194   1.5211   56.274   1.5521   53.502   3.5236   58.457   2.7740   72.383   2.4340   76.006   1.8249 -3.623596 3.042117 
1 1 1   26   34    6 o   23.038   2.9017   6.2809   0.7846   3.9598   2.0890   7.6769   1.2564   18.635   5.3328   27.441   2.2894 -8.805809 5.803485 
1 1 1   26   34    7 o   12.248   3.8697  -0.5347   1.3511   0.3256   2.2456  -1.8340   3.3915   12.091   5.1844   12.405   5.7462 -0.3142090 7.739341 
1 1 1   26   34    8 o   43.826   1.9486   19.740   1.0966   20.119   2.9338   19.513   1.7510   43.842   3.3458   43.811   1.9984 0.3152847E-01 3.897199 
1 1 1   26   34    9 o   33.471   2.2832   11.596   1.0713   13.763   2.3808   9.8242   1.9476   36.260   3.2829   30.681   3.1741 5.579649 4.566418 
1 1 1   26   34   10 o   15.905   3.9243   2.7024   1.0207   3.0290   2.7802   2.5129   1.6128   16.777   6.2264   15.033   4.7784 1.743972 7.848661 
1 1 1   26   34   11 o   15.161   4.3364   1.5098   1.5230   2.9706   2.4945  -0.7803   3.9107   16.413   5.9211   13.909   6.3369 2.504671 8.672746 
1 1 1   26   34   12 o   22.118   3.2363   5.5303   0.9682   5.4712   2.1473   5.5787   1.7633   21.761   5.0307   22.475   4.0726 -0.7147751 6.472547 
1 1 1   26   34   13 o   18.655   3.4034   4.0218   1.0624   1.1090   2.5313   6.1286   1.8309   13.448   5.6227   23.863   3.8363 -10.41500 6.806814 
1 1 1   26   34   14 o   10.698   3.3999  -0.5812   1.0931  -1.7265   2.5221   0.2949   1.9292   10.321   4.8380   11.075   4.7783 -0.7541142 6.799882 
1 1 1   26   34   15 o   29.718   2.9122   9.5044   1.1938   11.953   2.8785   7.7691   2.0398   32.713   4.3995   26.722   3.8167 5.991407 5.824380 
1 1 1   26   34   16 f   18.162   4.0414   4.0706   1.1308   4.6848   2.6788   3.6219   1.9569   19.058   6.1686   17.266   5.2231 1.792507 8.082834 
1 1 1   26   34   17 o   12.018   3.6696   0.6259   1.1323   0.3441   2.5498   0.8509   2.0367   12.149   5.3628   11.887   5.0104 0.2624445 7.339204 
1 1 1   26   34   18 o   13.338   3.9127   0.6026   1.3701  -2.3286   3.0443   3.0013   2.4914   10.805   5.1483   15.871   5.8934 -5.066138 7.825397 
1 1 1   26   34   19 o   11.992   3.7641  -1.2666   1.4792   1.8524   2.3316  -6.6785   4.0458   13.673   5.5186   10.312   5.1205 3.361341 7.528217 
1 1 1   26   34   20 o   18.017   4.3774   4.3585   1.3256   5.3483   3.0566   3.6004   2.3409   19.379   6.5912   16.655   5.7623 2.723652 8.754852 
1 1 1   26   34   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   26   35    0 o   32.606   3.9263   12.093   1.7211   15.366   3.4376   8.8105   3.4468   37.869   4.5388   27.343   6.4080 10.52555 7.852567 
1 1 1   26   35    1 o   17.573   4.6760   2.3083   1.5726   6.5096   4.1441  -0.2611   2.5344   23.042   7.6746   12.104   5.3442 10.93802 9.352046 
1 1 1   26   35    2 o   10.291   3.3366  -0.3672   0.7050  -4.1288   3.9076   0.4608   0.8602   12.003   5.7467   8.5794   3.3922 3.423728 6.673199 
1 1 1   26   35    3 o   30.469   1.6661   8.7842   0.6645   13.164   1.8862   6.4020   1.0260   35.827   2.6324   25.110   2.0431 10.71723 3.332217 
1 1 1   26   35    4 o   61.708   1.5414   38.381   1.2992   41.377   3.1304   36.256   2.2211   63.594   2.4612   59.821   1.8564 3.773502 3.082821 
1 1 1   26   35    5 o   20.890   3.1671   4.5147   0.8446   6.8843   2.3716   3.2041   1.3117   24.706   4.9743   17.075   3.9216 7.631706 6.334198 
1 1 1   26   35    6 o   14.026   3.3088   2.0721   0.7555   2.3869   1.7541   1.8340   1.3271   14.878   4.9931   13.173   4.3430 1.704943 6.617631 
1 1 1   26   35    7 o   21.551   2.8321   5.1285   0.7759   4.6510   1.9753   5.4374   1.2780   20.165   4.9319   22.938   2.7857 -2.772860 5.664266 
1 1 1   26   35    8 o   33.906   2.6151   12.455   1.1930   10.411   2.6941   14.079   2.1412   30.981   4.3481   36.831   2.9067 -5.850504 5.230171 
1 1 1   26   35    9 f   14.939   4.3807   1.5164   1.5019   2.1289   2.4914   0.5868   3.7816   14.986   5.8110   14.893   6.5570 0.9305000E-01 8.761414 
1 1 1   26   35   10 o   26.270   2.8836   7.5641   1.0176   7.1578   2.2671   7.8950   1.8463   25.175   4.6777   27.365   3.3735 -2.189484 5.767261 
1 1 1   26   35   11 o   22.595   3.6027   6.0063   1.0438   5.0473   2.9184   6.5403   1.6251   20.246   6.4271   24.944   3.2574 -4.698015 7.205479 
1 1 1   26   35   12 o   26.153   3.0010   7.6172   1.0230   7.3114   2.4484   7.8367   1.7572   25.061   5.0620   27.245   3.2248 -2.184116 6.001947 
1 1 1   26   35   13 o   19.576   3.8202   4.6051   1.0699   4.8538   2.5620   4.4267   1.8371   19.704   5.9796   19.448   4.7560 0.2558174 7.640364 
1 1 1   26   35   14 o   16.324   4.1497   2.9336   1.2420   4.7923   2.8078   1.4592   2.2272   19.351   6.3172   13.297   5.3826 6.053785 8.299349 
1 1 1   26   35   15 o   35.423   2.3704   13.505   1.1810   11.790   2.3316   15.265   2.3931   33.005   3.5323   37.841   3.1620 -4.836575 4.740809 
1 1 1   26   35   16 o   11.321   3.4447  -0.1671   1.1036  -2.5805   2.5897   1.6251   1.9231   9.6761   4.6436   12.966   5.0894 -3.289971 6.889437 
1 1 1   26   35   17 o   22.602   3.7005   6.2774   1.1557   5.8767   2.5068   6.6202   2.1443   21.493   5.7266   23.712   4.6884 -2.218435 7.401012 
1 1 1   26   35   18 o   12.234   3.7897   0.5363   1.2610  -0.1260   2.7679   1.0906   2.3163   11.907   5.3974   12.560   5.3211 -0.6533957 7.579323 
1 1 1   26   35   19 o   34.294   2.6132   13.182   1.2410   10.853   2.5498   15.391   2.4177   30.890   4.1272   37.698   3.2066 -6.808386 5.226480 
1 1 1   26   35   20 o   15.034   3.3338   1.1794   1.1839  -4.1933   2.4852   6.0672   2.2610   8.3287   4.1085   21.739   5.2515 -13.41070 6.667701 
1 1 1   26   36    0 o   43.020   3.8101   20.979   2.2012   17.117   4.8906   24.140   4.0028   38.498   6.3518   47.541   4.2098 -9.043011 7.620207 
1 1 1   26   36    1 o   14.359   4.5011  -0.1647   1.7887   1.0199   2.8969  -2.0767   4.6756   14.235   5.9867   14.482   6.7231 -0.2464066 9.002275 
1 1 1   26   36    2 o   17.430   3.8125   1.5934   0.3448   8.0456   3.9352   0.9738   0.3779   25.248   7.3503   9.6113   2.0287 15.63662 7.625091 
1 1 1   26   36    3 o   23.519   3.9248   5.5308   0.7465   7.9565   4.1073   4.9920   0.9124   24.888   7.5746   22.149   2.0596 2.739138 7.849663 
1 1 1   26   36    4 o   25.704   2.1844   6.5148   0.7453   8.9119   2.0244   5.1179   1.1796   29.114   3.4767   22.294   2.6457 6.820675 4.368880 
1 1 1   26   36    5 o   41.625   1.8916   17.981   1.0706   17.077   2.4975   18.659   1.8739   40.497   3.0836   42.753   2.1916 -2.256104 3.783102 
1 1 1   26   36    6 o   14.985   3.6272   2.3121   0.8468   3.1887   2.3992   1.8340   1.3087   16.850   5.8333   13.120   4.3128 3.730492 7.254448 
1 1 1   26   36    7 o   39.034   1.8164   15.358   0.9745   18.536   2.3685   13.136   1.6558   42.276   2.8013   35.793   2.3130 6.482754 3.632813 
1 1 1   26   36    8 o   17.365   3.6170   3.4704   0.9356   3.1764   2.3501   3.6649   1.5544   16.721   5.7747   18.008   4.3569 -1.287024 7.233922 
1 1 1   26   36    9 o   30.724   2.5369   9.5907   1.0219   12.144   2.7986   8.1224   1.6097   33.492   4.1780   27.957   2.8790 5.535181 5.073853 
1 1 1   26   36   10 o   14.513   4.1871   1.3651   1.3829   2.4515   2.1750  -0.5315   3.7970   15.170   5.5234   13.855   6.2943 1.314983 8.374103 
1 1 1   26   36   11 o   13.017   4.0924  -0.0401   1.5283   0.8202   2.7341  -1.1305   3.4652   13.324   5.7172   12.709   5.8571 0.6150055 8.184857 
1 1 1   26   36   12 o   20.109   3.6012   4.8959   1.0887   3.1365   2.5866   6.1747   1.8801   16.444   6.0199   23.774   3.9540 -7.330297 7.202311 
1 1 1   26   36   13 o   19.984   3.5864   4.7614   1.0067   5.0688   2.2364   4.5097   1.8309   20.376   5.4000   19.592   4.7213 0.7833042 7.172894 
1 1 1   26   36   14 o   16.908   4.0055   3.4708   1.1036   3.3178   2.9245   3.5635   1.7725   16.605   6.3312   17.210   4.9083 -0.6051311 8.011002 
1 1 1   26   36   15 o   15.966   3.6417   3.0390   0.9927   4.1165   1.8647   1.8125   2.1228   18.393   4.9566   13.538   5.3365 4.854693 7.283315 
1 1 1   26   36   16 o   13.331   3.9678   1.2617   1.2584   2.0306   2.8047   0.6359   2.2825   14.606   5.9951   12.055   5.1993 2.550957 7.935635 
1 1 1   26   36   17 o   35.772   2.4347   13.977   1.2308   14.690   2.5375   13.305   2.3900   36.641   3.4626   34.904   3.4237 1.737003 4.869483 
1 1 1   26   36   18 o   11.704   3.6215   0.0330   1.2187  -1.8278   2.7003   1.5636   2.2211   10.329   4.8870   13.079   5.3460 -2.749519 7.243077 
1 1 1   26   36   19 o   18.624   3.8711   4.4721   1.1751   7.0840   2.5313   2.2088   2.1934   23.326   5.5076   13.922   5.4413 9.403828 7.742153 
1 1 1   26   37    0 o   15.850   4.7750   0.8907   1.7218  -1.3179   2.6911   4.8138   4.7800   11.277   5.1824   20.423   8.0215 -9.146720 9.549934 
1 1 1   26   37    1 o   24.496   5.4321   7.8332   2.1562   9.1085   3.8584   6.2177   4.8875   26.904   7.0758   22.088   8.2440 4.815706 10.86419 
1 1 1   26   37    2 o   10.890   3.6920  -3.6232   1.6291  -4.9889   3.7693  -2.5835   2.8692   11.121   5.3960   10.660   5.0406 0.4609318 7.384075 
1 1 1   26   37    3 o   18.417   5.0347   3.3294   1.7319   1.4469   2.7310   6.5925   4.7339   14.384   5.9119   22.450   8.1512 -8.065601 10.06942 
1 1 1   26   37    4 o   32.996   1.6235   11.230   0.6990   10.798   1.7848   11.508   1.1489   32.294   2.7634   33.697   1.7048 -1.402744 3.246948 
1 1 1   26   37    5 o   17.339   3.0927   3.1754   0.7250   5.0504   1.9384   2.0552   1.1581   21.028   4.7247   13.650   3.9918 7.377862 6.185308 
1 1 1   26   37    6 o   20.266   3.2446   4.4881   0.8267   5.0043   2.4054   4.2179   1.2595   20.462   5.6801   20.069   3.1380 0.3934555 6.489270 
1 1 1   26   37    7 o   17.499   3.5555   3.3792   0.8887   4.7862   2.2733   2.4760   1.4592   20.115   5.4962   14.883   4.5119 5.232185 7.110973 
1 1 1   26   37    8 f   22.148   2.8412   5.1957   0.8025   6.2515   2.1658   4.5742   1.2749   23.385   4.7958   20.912   3.0482 2.472258 5.682470 
1 1 1   26   37    9 o   15.755   3.3383   2.7035   0.9173   0.3072   2.5436   4.0550   1.4346   12.423   5.4241   19.087   3.8930 -6.663580 6.676586 
1 1 1   26   37   10 o   17.035   4.0795   3.2265   1.1220   5.4006   2.9215   1.8708   1.8217   20.517   6.4178   13.553   5.0381 6.963597 8.159057 
1 1 1   26   37   11 o   9.9020   3.1307  -0.5834   0.9107  -2.3777   2.4484   0.4792   1.4500   9.6191   4.5918   10.185   4.2568 -0.5659380 6.261384 
1 1 1   26   37   12 o   12.652   3.3830   0.8807   0.9800  -2.1443   2.7464   2.5590   1.5237   10.433   4.9324   14.872   4.6314 -4.439356 6.765990 
1 1 1   26   37   13 o   33.993   2.5086   12.285   1.1764   15.243   2.8324   10.184   2.0122   37.204   3.8066   30.783   3.2683 6.420446 5.017160 
1 1 1   26   37   14 o   12.957   3.8154   1.0869   1.1946  -0.0184   2.4361   2.1504   2.3439   11.570   5.1608   14.343   5.6210 -2.773449 7.630847 
1 1 1   26   37   15 o   25.785   3.6838   8.6750   1.3436   3.9905   2.9123   12.687   2.4945   17.545   6.3910   34.024   3.6657 -16.47937 7.367681 
1 1 1   26   37   16 o   23.236   4.0169   7.0337   1.3001   6.4205   3.0259   7.4957   2.2794   21.442   6.4967   25.031   4.7259 -3.588980 8.033744 
1 1 1   26   37   17 o   23.050   4.1839   7.1475   1.3904   5.9812   3.1365   8.0763   2.4975   20.426   6.6768   25.673   5.0438 -5.247421 8.367723 
1 1 1   26   37   18 o   17.550   4.4720   4.1879   1.3964   6.1440   3.3116   2.7617   2.4146   20.142   6.8606   14.958   5.7384 5.183896 8.944080 
1 1 1   26   38    0 o   47.498   4.0263   25.708   2.6760   21.952   4.8107   30.416   6.0303   43.860   5.4842   51.136   5.8964 -7.276089 8.052557 
1 1 1   26   38    1 o   15.303   4.6515   1.0403   1.8096   2.0521   2.9522  -0.5622   4.6756   15.419   6.2152   15.188   6.9221 0.2311840 9.302909 
1 1 1   26   38    2 o   19.741   5.1411   4.4995   1.9599   7.0840   4.1533   2.1903   3.7110   23.061   7.6832   16.422   6.8333 6.639441 10.28226 
1 1 1   26   38    3 o   15.739   4.9620  -0.0807   2.3433   2.2948   4.3008  -2.9245   5.1487   17.122   7.2521   14.356   6.7745 2.766541 9.924005 
1 1 1   26   38    4 o   18.457   5.2353   3.5136   1.8625   3.0321   2.7740   4.4974   5.6678   16.728   6.2173   20.185   8.4250 -3.456604 10.47067 
1 1 1   26   38    5 o   30.090   1.9037   9.1112   0.7211   10.350   2.0613   8.4449   1.1090   31.374   3.2851   28.807   1.9249 2.567095 3.807460 
1 1 1   26   38    6 o   11.724   3.6580  -0.0288   1.1226  -0.6390   1.8801   0.8755   2.7863   9.8439   4.4560   13.605   5.8023 -3.760631 7.315941 
1 1 1   26   38    7 o   28.002   2.5865   8.4416   0.9211   8.2176   2.4453   8.5770   1.4776   27.225   4.4910   28.780   2.5671 -1.555136 5.172905 
1 1 1   26   38    8 o   15.627   3.7527   2.7346   0.9507   2.6327   2.6266   2.7924   1.4899   15.673   5.9930   15.581   4.5184 0.9205151E-01 7.505471 
1 1 1   26   38    9 o   16.248   3.6275   2.9766   0.8676   3.9629   2.3654   2.4054   1.3701   17.969   5.7946   14.528   4.3656 3.441305 7.255077 
1 1 1   26   38   10 o   16.501   3.9041   3.1967   1.0484   3.0106   2.7464   3.3116   1.6957   16.246   6.1525   16.756   4.8079 -0.5104256 7.808274 
1 1 1   26   38   11 f   12.713   4.1258  -0.2274   1.3121  -1.4469   1.8954   2.5160   4.2639   8.8992   4.1757   16.527   7.1170 -7.628230 8.251563 
1 1 1   26   38   12 o   11.774   3.3026   0.2274   1.0013  -3.2809   2.7003   2.2948   1.5913   9.4629   4.5839   14.086   4.7557 -4.622804 6.605249 
1 1 1   26   38   13 o   12.317   3.9170  -0.4480   1.4239   1.7725   3.2102  -2.2180   2.5590   14.739   6.2552   9.8941   4.7162 4.845077 7.833924 
1 1 1   26   38   14 o   18.005   3.8094   4.0942   1.0672   3.3761   2.3255   4.7032   1.9722   16.420   5.7373   19.589   5.0130 -3.168222 7.618872 
1 1 1   26   38   15 o   28.908   3.7889   11.032   1.4384   6.0795   3.1488   15.197   2.6481   20.651   6.6882   37.165   3.5626 -16.51408 7.577872 
1 1 1   26   38   16 o   18.665   4.0834   4.5894   1.1806   5.0534   2.5528   4.1902   2.1965   19.366   5.9875   17.965   5.5538 1.401033 8.166746 
1 1 1   26   38   17 o   19.266   4.7482   5.5011   1.7468   6.9120   2.9000   3.3638   4.3930   22.165   6.2643   16.367   7.1373 5.798538 9.496431 
1 1 1   26   39    0 o   16.425   5.0232   1.5965   2.0271   0.7004   3.3700   2.9491   5.0872   14.407   6.2669   18.443   7.8522 -4.035729 10.04648 
1 1 1   26   39    1 o   19.903   5.6984   4.4881   2.4383   3.4652   4.2793   5.8429   5.6678   18.358   7.4486   21.449   8.6259 -3.091053 11.39680 
1 1 1   26   39    2 o   26.589   4.6920   8.7033   1.7189   7.5694   2.9706   10.260   4.0796   24.997   6.0075   28.180   7.2089 -3.182806 9.383968 
1 1 1   26   39    3 o   18.904   5.1706   3.2213   2.2652   6.5065   3.7939  -1.6466   5.6218   22.248   7.3432   15.561   7.2812 6.686034 10.34111 
1 1 1   26   39    4 o   16.777   5.2235   1.6170   2.3579   2.0214   3.9967   1.0353   5.7508   16.349   6.9602   17.206   7.7908 -0.8575134 10.44702 
1 1 1   26   39    5 o   15.011   4.6286   0.2900   1.9660   2.6604   3.1734  -3.5697   5.1671   16.221   6.4830   13.802   6.6080 2.418981 9.257159 
1 1 1   26   39    6 o   22.148   2.3223   4.8352   0.6709   7.2253   1.9169   3.5482   1.0322   25.872   3.7046   18.423   2.8014 7.449404 4.644539 
1 1 1   26   39    7 o   16.447   3.1740   2.8860   0.7858   5.3576   1.9599   1.2319   1.3117   21.454   4.6967   11.440   4.2707 10.01339 6.348022 
1 1 1   26   39    8 o   13.356   3.5111   1.7389   0.8890   1.0353   2.3132   2.1780   1.4438   12.805   5.3657   13.907   4.5300 -1.102400 7.022211 
1 1 1   26   39    9 o   12.255   3.5197   0.9072   0.9540  -0.6574   2.8846   1.6804   1.4254   11.900   5.4271   12.611   4.4832 -0.7112589 7.039404 
1 1 1   26   39   10 o   12.383   4.0458  -0.9751   1.6838  -1.9784   3.5082  -0.0492   3.2379   11.867   5.5977   12.899   5.8428 -1.031370 8.091531 
1 1 1   26   39   11 o   11.915   3.8712  -0.8795   1.5097  -2.0122   2.9215   0.3318   3.1242   10.771   5.0899   13.059   5.8342 -2.288267 7.742413 
1 1 1   26   39   12 o   14.154   3.8032   2.0635   1.0467   1.4684   2.7187   2.4361   1.7019   13.805   5.8025   14.502   4.9182 -0.6968002 7.606398 
1 1 1   26   39   13 o   18.295   4.0326   4.3367   1.1819   3.4621   3.0904   4.8783   1.9139   16.557   6.4614   20.032   4.8269 -3.474506 8.065235 
1 1 1   26   39   14 o   33.326   2.7376   12.417   1.2888   12.764   2.6665   12.091   2.4945   33.698   3.9564   32.953   3.7849 0.7455292 5.475281 
1 1 1   26   39   15 o   12.351   3.8136   0.7736   1.2186   0.9492   2.9245   0.6482   2.0890   13.160   5.7804   11.543   4.9761 1.617629 7.627242 
1 1 1   26   39   16 o   12.639   3.7011   1.3448   1.0937   0.5130   2.1105   2.2395   2.2702   11.287   4.9342   13.992   5.5177 -2.705406 7.402157 
1 1 1   26   40    0 o   15.918   5.0585   0.2527   2.3622  -2.2702   4.2424   3.4222   5.3299   13.222   6.2130   18.614   7.9845 -5.391591 10.11704 
1 1 1   26   40    1 o   17.451   5.1009   3.0467   1.9708   3.1119   3.1734   2.9399   5.2009   16.844   6.5527   18.058   7.8191 -1.214813 10.20180 
1 1 1   26   40    2 o   17.082   4.9662   2.5225   2.0144   0.0307   3.9168   5.1610   4.1472   14.299   6.4544   19.864   7.5495 -5.565201 9.932431 
1 1 1   26   40    3 f   13.004   4.4503  -3.3185   2.1698  -3.9782   3.4283  -2.1811   5.9105   10.744   5.1973   15.264   7.2257 -4.520444 8.900681 
1 1 1   26   40    4 o   12.651   4.3056  -4.6123   2.3349  -1.7388   4.1257  -8.3589   5.3791   13.241   6.2035   12.061   5.9724 1.179851 8.611233 
1 1 1   26   40    5 o   19.126   5.5871   4.4241   2.4054   2.5835   4.2394   6.8383   5.5603   16.808   7.1624   21.444   8.5769 -4.635857 11.17424 
1 1 1   26   40    6 f   12.758   3.2147   1.4078   0.4850   0.7680   3.0259   1.5299   0.5775   13.583   5.9234   11.933   2.5002 1.649984 6.429480 
1 1 1   26   40    7 o   24.149   2.6679   6.5174   0.7460   6.1194   2.1381   6.7307   1.1459   22.765   4.8412   25.534   2.2438 -2.768623 5.335881 
1 1 1   26   40    8 o   12.103   2.8471   1.1355   0.7230  -1.2657   1.8524   2.6726   1.1858   8.9193   4.1749   15.286   3.8724 -6.367105 5.694290 
1 1 1   26   40    9 f   20.622   3.6520   4.8269   1.5351   9.8273   2.6880  -1.8309   3.5789   29.204   4.6021   12.040   5.6716 17.16412 7.303926 
1 1 1   26   40   10 o   31.280   2.6064   10.427   1.1045   12.466   2.7771   9.0808   1.8340   33.393   4.1581   29.167   3.1439 4.226044 5.212895 
1 1 1   26   40   11 o   19.362   3.8678   4.6946   1.0810   4.9797   2.6204   4.4943   1.8401   19.415   6.0791   19.308   4.7836 0.1066628 7.735535 
1 1 1   26   40   12 o   20.617   3.8608   5.1601   1.0562   6.9151   2.9553   4.1841   1.6435   22.496   6.3128   18.738   4.4466 3.758926 7.721619 
1 1 1   26   40   13 o   13.074   3.6583   1.5960   1.0362   0.7127   2.2026   2.3808   1.9569   11.859   5.1111   14.289   5.2355 -2.429752 7.316683 
1 1 1   26   40   14 o   11.802   3.7232  -0.0548   1.1797   2.4084   3.0597  -1.6005   1.9200   14.921   6.2066   8.6833   4.1142 6.238150 7.446398 
1 1 1   26   41    0 o   28.154   4.8667   10.991   2.0408   13.480   3.3915   7.2315   5.1241   34.296   4.9444   22.012   8.3841 12.28378 9.733469 
1 1 1   26   41    1 o   24.078   5.6652   8.5664   2.3961   10.740   4.4298   6.0058   5.2193   27.532   7.7298   20.623   8.2843 6.909220 11.33048 
1 1 1   26   41    2 o   16.412   4.4094   2.6047   1.5731   4.7985   2.8600  -0.0768   3.4959   19.335   6.3757   13.489   6.0928 5.846111 8.818806 
1 1 1   26   41    3 o   20.438   5.6561   5.7782   2.4587   7.4097   4.6172   3.9199   5.2593   22.336   8.0559   18.540   7.9415 3.795626 11.31216 
1 1 1   26   41    4 o   12.475   4.2630  -2.5541   1.9036  -2.1842   2.8447  -3.3024   5.7539   10.601   5.0158   14.349   6.8946 -3.747272 8.526060 
1 1 1   26   41    5 o   18.883   5.5333   4.5320   2.4920   5.7170   4.2486   2.8508   6.0273   19.983   7.6275   17.784   8.0181 2.198578 11.06660 
1 1 1   26   41    6 o   15.958   5.1752   0.4811   2.7502   2.9276   4.7770  -2.8385   6.4819   16.970   7.4212   14.946   7.2149 2.023709 10.35032 
1 1 1   26   41    7 o   10.550   3.4740  -1.6854   1.3106  -3.4867   2.7617  -0.0584   2.4945   9.4880   4.6085   11.612   5.1997 -2.123644 6.948030 
1 1 1   26   41    8 o   12.883   3.5679   1.4493   0.7577   1.2964   3.0843   1.4991   1.0045   14.064   6.0546   11.701   3.7765 2.363185 7.135862 
1 1 1   26   41    9 o   17.074   3.8568   3.1603   1.3248   6.0119   2.3347  -0.5806   3.0628   22.008   5.3490   12.139   5.5577 9.869094 7.713588 
1 1 1   26   41   10 o   13.098   3.5150   1.1606   1.0403  -2.0736   3.1580   2.7494   1.5514   11.065   5.2587   15.131   4.6655 -4.065383 7.029967 
1 1 1   26   41   11 o   14.102   4.4393   0.9754   1.8040   1.7265   3.2717   0.0522   4.0212   14.437   6.2257   13.767   6.3301 0.6705971 8.878614 
1 1 1   26   41   12 o   13.422   3.9221   1.6425   1.1649   1.6742   2.9768   1.6220   1.9139   14.043   5.9935   12.802   5.0605 1.240772 7.844169 
1 1 1   26   41   13 o   13.886   3.7344   2.1788   1.0315   1.6189   2.3040   2.6327   1.8678   13.135   5.4196   14.637   5.1391 -1.501899 7.468792 
1 1 1   26   42    0 o   19.982   5.5761   5.5983   2.2975   3.9782   4.1042   7.6585   5.2193   17.956   7.2914   22.008   8.4386 -4.052088 11.15230 
1 1 1   26   42    1 o   25.413   5.0998   9.5226   2.0980   11.455   3.3761   6.3498   5.5419   30.387   5.7641   20.440   8.4146 9.947197 10.19955 
1 1 1   26   42    2 o   23.730   5.6029   8.6973   2.2441   7.4342   4.6356   9.8826   4.3499   21.821   8.0517   25.639   7.7937 -3.817177 11.20581 
1 1 1   26   42    3 o   13.720   4.5308  -0.3087   1.8987  -0.1905   2.8293  -0.5499   5.7723   12.078   5.4670   15.361   7.2266 -3.283055 9.061534 
1 1 1   26   42    4 o   19.590   5.5769   5.2281   2.6111   8.1838   4.6909   1.5176   5.8890   22.581   8.1224   16.599   7.6442 5.981998 11.15379 
1 1 1   26   42    5 o   16.168   5.1861   0.7378   2.4613  -2.9768   4.1748   6.0733   5.9965   12.340   5.9156   19.997   8.5198 -7.656863 10.37217 
1 1 1   26   42    6 o   17.007   5.4350   2.2529   2.6888   1.6128   4.5220   3.1918   6.6324   15.827   7.0463   18.187   8.2770 -2.359791 10.87006 
1 1 1   26   42    7 o   15.410   4.9895  -0.3131   2.6233   2.9460   4.3254  -5.3361   6.6662   16.667   7.1724   14.153   6.9381 2.513721 9.979025 
1 1 1   26   42    8 o   16.496   4.0437   2.8656   0.7684   3.9875   4.6234   2.6419   0.9216   17.525   7.4743   15.467   3.0886 2.058499 8.087309 
1 1 1   26   42    9 o   9.9703   3.2184  -0.2454   0.8547  -1.0936   2.8232   0.1229   1.2257   11.150   5.1948   8.7905   3.8009 2.359630 6.436873 
1 1 1   26   42   10 o   35.597   2.3136   13.907   1.1042   12.727   2.5989   14.779   1.9200   33.723   3.8533   37.470   2.5620 -3.746647 4.627283 
1 1 1   26   42   11 o   15.624   4.5321   2.5320   1.2707   6.4666   4.4114   0.9400   1.7848   19.836   7.7240   11.413   4.7433 8.423351 9.064216 
1 1 1   26   42   12 o   22.521   4.4600   6.9052   1.3875   9.2375   3.7140   5.5142   2.2149   24.465   7.1467   20.577   5.3377 3.887587 8.919939 
1 1 1   26   43    0 o   12.162   4.1326  -3.3090   2.0025  -1.0598   3.0689  -7.5325   5.7631   11.778   5.4598   12.546   6.2051 -0.7678070 8.265125 
1 1 1   26   43    1 o   17.274   5.3497   2.9378   2.5091   3.6495   4.4513   2.0183   5.7508   17.573   7.4072   16.975   7.7207 0.5985184 10.69933 
1 1 1   26   43    2 o   13.323   4.3414  -0.5934   1.8884  -1.2872   3.6280   0.1597   3.9383   12.567   5.8682   14.079   6.3996 -1.511501 8.682728 
1 1 1   26   43    3 o   18.713   5.5660   4.6533   2.4776   4.3346   4.4513   5.0534   5.5880   18.277   7.5358   19.149   8.1936 -0.8719978 11.13205 
1 1 1   26   43    4 f   15.487   4.9728   1.1600   2.2334   1.6620   3.4007   0.1997   6.5065   14.703   6.3440   16.271   7.6596 -1.567157 9.945653 
1 1 1   26   43    5 o   30.480   6.1819   15.438   2.7743   14.445   4.9213   16.721   6.3590   30.766   7.9450   30.194   9.4732 0.5723782 12.36387 
1 1 1   26   43    6 o   16.476   5.2540   2.5368   2.4913   1.8555   4.1748   3.5451   6.1778   15.353   6.8085   17.599   8.0038 -2.246053 10.50793 
1 1 1   26   43    7 o   17.507   5.5641   3.6418   2.8640   3.5973   5.1026   3.6987   6.5280   17.257   7.6059   17.757   8.1232 -0.5005875 11.12814 
1 1 1   26   43    8 o   17.796   5.5092   4.2323   2.6363   4.4605   4.5251   3.9137   6.3160   17.830   7.4896   17.761   8.0816 0.6937027E-01 11.01849 
1 1 1   26   43    9 o   16.781   5.2364   2.6046   2.4996  -1.3302   4.6510   7.1762   5.4036   13.459   6.3894   20.103   8.2978 -6.643825 10.47274 
1 1 1   26   43   10 o   12.032   4.1823  -4.4164   2.3818  -4.8230   4.2516  -3.8984   5.4159   11.161   5.4935   12.903   6.3077 -1.742496 8.364533 
1 1 1   26   44    0 o   18.588   5.5980   4.9118   2.5815   5.0166   4.7892   4.7892   5.6003   18.656   7.7630   18.520   8.0676 0.1363239 11.19600 
1 1 1   26   44    1 o   19.406   5.4607   4.2961   2.5635  -2.0091   4.7954   11.538   5.5081   13.454   6.4234   25.357   8.8326 -11.90274 10.92134 
1 1 1   26   44    2 o   17.350   5.2224   3.4712   2.3336   6.2730   4.7278   0.7404   4.6080   19.823   7.9165   14.876   6.8134 4.946657 10.44474 
1 1 1   26   44    3 o   15.798   5.0255   2.0512   2.1006   2.0644   3.0290   2.0214   6.8536   14.614   6.1327   16.981   7.9631 -2.367304 10.05091 
1 1 1   26   44    4 o   26.591   5.3118   11.215   2.7067   19.013   5.1732   2.6573   5.6771   36.372   7.3688   16.810   7.6525 19.56162 10.62354 
1 1 1   26   44    5 o   19.753   5.6399   5.8137   1.9900   4.0888   2.7249   10.485   7.3789   17.462   6.1995   22.044   9.4234 -4.582712 11.27982 
1 1 1   26   44    6 o   13.254   4.4828  -3.1951   2.4932   0.1690   4.0796  -8.4818   6.4113   13.847   6.3709   12.660   6.3083 1.187384 8.965628 
1 1 1   26   44    7 o   22.913   6.1019   9.5840   2.5859   6.6048   4.3284   14.005   6.4235   20.011   7.6813   25.816   9.4831 -5.804617 12.20373 
1 1 1   26   44    8 o   14.839   4.9302  -0.5394   2.7945   3.5451   5.2285  -5.2285   6.0027   16.691   7.4998   12.988   6.4016 3.703617 9.860397 
1 1 1   26   45    0 o   14.164   4.6603  -0.1968   2.2744   0.2181   4.1257  -0.7066   5.0688   13.986   6.4228   14.342   6.7542 -0.3558540 9.320517 
1 1 1   26   45    1 o   13.957   4.6218  -1.8791   2.4426   2.4177   4.6449  -6.6447   5.1517   16.061   7.1461   11.853   5.8633 4.207933 9.243688 
1 1 1   26   45    2 o   14.333   4.6541   0.2493   2.1961  -1.5022   4.4943   1.9231   4.2947   13.264   6.2893   15.403   6.8619 -2.138969 9.308106 
1 1 1   26   45    3 o   27.276   8.3235   12.521   4.9551   12.521   4.9551  ?   ?    27.276   8.3235  ?   ?       ?      ? 
1 1 1   26   45    4 o   17.522   7.3904   4.3991   4.4360   4.3991   4.4360  ?   ?    17.522   7.3904  ?   ?       ?      ? 
1 1 1   26   45    5 o   19.008   5.6552   6.2011   2.6439   7.0379   4.6694   5.1087   6.0948   20.052   7.9115   17.964   8.0830 2.088568 11.31047 
1 1 1   26   46    0 o   10.847   5.1389  -1.7142   2.9952  -1.7142   2.9952  ?   ?    10.847   5.1389  ?   ?       ?      ? 
1 1 1   26   46    1 f   17.588   7.2953   4.6940   4.2086   4.6940   4.2086  ?   ?    17.588   7.2953  ?   ?       ?      ? 
1 1 1   27    0    0 f   22.569   4.3584   5.6310   1.7603   5.6310   1.7603   5.6310   1.7603   22.569   4.3584   22.569   4.3584 0.000000 0.000000 
1 1 1   27    0    1 o   69.951   1.7591   49.066   2.4576   49.066   2.4576   49.066   2.4576   69.951   1.7591   69.951   1.7591 0.000000 0.000000 
1 1 1   27    0    2 o  114.974   1.9223  132.443   4.4175  132.443   4.4175  132.443   4.4175  114.974   1.9223  114.974   1.9223 0.000000 0.000000 
1 1 1   27    0    3 o   9.7579   5.4306   1.3332   1.5483   1.3332   1.5483   1.3332   1.5483   9.7579   5.4306   9.7579   5.4306 0.000000 0.000000 
1 1 1   27    0    4 o   5.3925   3.7505  -1.0629   1.3670  -1.0629   1.3670  -1.0629   1.3670   5.3925   3.7505   5.3925   3.7505 0.000000 0.000000 
1 1 1   27    0    5 o   77.695   2.0890   60.589   3.2410   60.589   3.2410   60.589   3.2410   77.695   2.0890   77.695   2.0890 0.000000 0.000000 
1 1 1   27    0    6 o   91.421   2.0150   83.823   3.6803   83.823   3.6803   83.823   3.6803   91.421   2.0150   91.421   2.0150 0.000000 0.000000 
1 1 1   27    0    7 o   37.832   3.0260   14.635   2.2610   14.635   2.2610   14.635   2.2610   37.832   3.0260   37.832   3.0260 0.000000 0.000000 
1 1 1   27    0    8 f   38.735   2.9770   15.323   2.2794   15.323   2.2794   15.323   2.2794   38.735   2.9770   38.735   2.9770 0.000000 0.000000 
1 1 1   27    0    9 o   8.8279   5.2001   0.9462   1.5329   0.9462   1.5329   0.9462   1.5329   8.8279   5.2001   8.8279   5.2001 0.000000 0.000000 
1 1 1   27    0   10 o   19.693   4.2856   4.4114   1.4776   4.4114   1.4776   4.4114   1.4776   19.693   4.2856   19.693   4.2856 0.000000 0.000000 
1 1 1   27    0   11 o   12.298   5.8339   2.2610   1.6189   2.2610   1.6189   2.2610   1.6189   12.298   5.8339   12.298   5.8339 0.000000 0.000000 
1 1 1   27    0   12 o  110.851   2.1120  123.325   4.6787  123.325   4.6787  123.325   4.6787  110.851   2.1120  110.851   2.1120 0.000000 0.000000 
1 1 1   27    0   13 f   3.9457   2.8544  -1.6282   1.0445  -1.6282   1.0445  -1.6282   1.0445   3.9457   2.8544   3.9457   2.8544 0.000000 0.000000 
1 1 1   27    0   14 o   36.918   2.3964   13.852   1.7541   13.852   1.7541   13.852   1.7541   36.918   2.3964   36.918   2.3964 0.000000 0.000000 
1 1 1   27    0   15 o   37.167   2.4137   14.045   1.7787   14.045   1.7787   14.045   1.7787   37.167   2.4137   37.167   2.4137 0.000000 0.000000 
1 1 1   27    0   16 o   83.820   2.2668   70.702   3.7939   70.702   3.7939   70.702   3.7939   83.820   2.2668   83.820   2.2668 0.000000 0.000000 
1 1 1   27    0   17 o   31.829   2.9375   10.466   1.8401   10.466   1.8401   10.466   1.8401   31.829   2.9375   31.829   2.9375 0.000000 0.000000 
1 1 1   27    0   18 o   12.099   5.9327   2.2395   1.6896   2.2395   1.6896   2.2395   1.6896   12.099   5.9327   12.099   5.9327 0.000000 0.000000 
1 1 1   27    0   19 o   91.427   2.4804   84.385   4.5281   84.385   4.5281   84.385   4.5281   91.427   2.4804   91.427   2.4804 0.000000 0.000000 
1 1 1   27    0   20 o   52.256   2.3529   27.682   2.4484   27.682   2.4484   27.682   2.4484   52.256   2.3529   52.256   2.3529 0.000000 0.000000 
1 1 1   27    0   21 o   7.4025   5.0246  -0.7803   2.1412  -0.7803   2.1412  -0.7803   2.1412   7.4025   5.0246   7.4025   5.0246 0.000000 0.000000 
1 1 1   27    0   22 o   62.524   2.4898   39.678   3.1027   39.678   3.1027   39.678   3.1027   62.524   2.4898   62.524   2.4898 0.000000 0.000000 
1 1 1   27    0   23 o   6.1285   4.1062  -0.3256   1.3548  -0.3256   1.3548  -0.3256   1.3548   6.1285   4.1062   6.1285   4.1062 0.000000 0.000000 
1 1 1   27    0   24 o   15.516   7.2730   3.8707   2.5098   3.8707   2.5098   3.8707   2.5098   15.516   7.2730   15.516   7.2730 0.000000 0.000000 
1 1 1   27    0   25 o   38.019   3.5905   15.271   2.6849   15.271   2.6849   15.271   2.6849   38.019   3.5905   38.019   3.5905 0.000000 0.000000 
1 1 1   27    0   26 o   75.877   2.4306   58.595   3.6803   58.595   3.6803   58.595   3.6803   75.877   2.4306   75.877   2.4306 0.000000 0.000000 
1 1 1   27    0   27 o   23.725   5.6037   6.8782   2.3071   6.8782   2.3071   6.8782   2.3071   23.725   5.6037   23.725   5.6037 0.000000 0.000000 
1 1 1   27    0   28 o   15.390   6.3752   3.6465   1.9415   3.6465   1.9415   3.6465   1.9415   15.390   6.3752   15.390   6.3752 0.000000 0.000000 
1 1 1   27    0   29 o   51.702   2.4569   27.458   2.5283   27.458   2.5283   27.458   2.5283   51.702   2.4569   51.702   2.4569 0.000000 0.000000 
1 1 1   27    0   30 o   13.319   5.8751   2.8170   1.6312   2.8170   1.6312   2.8170   1.6312   13.319   5.8751   13.319   5.8751 0.000000 0.000000 
1 1 1   27    0   31 o   20.683   5.8623   5.6771   2.0982   5.6771   2.0982   5.6771   2.0982   20.683   5.8623   20.683   5.8623 0.000000 0.000000 
1 1 1   27    1    0 o   23.232   2.5401   5.3989   0.8293   4.8292   1.5268   6.0764   1.8155   21.904   3.4852   24.560   3.6961 -2.656321 5.080148 
1 1 1   27    1    1 o   92.660   1.4025   85.670   1.8302   94.184   3.9383   78.278   3.4191   96.938   2.0314   88.383   1.9343 8.554794 2.804964 
1 1 1   27    1    2 o   48.592   1.5027   23.676   1.0314   23.734   2.0060   23.614   2.1228   48.658   2.0614   48.527   2.1872 0.1305046 3.005487 
1 1 1   27    1    3 o  173.397   1.9894  302.105   4.8776  309.286   9.8765  295.099   9.6369  175.432   2.8149  171.362   2.8118 4.069702 3.978711 
1 1 1   27    1    4 o   85.480   1.2517   73.111   1.5084   70.837   2.8600   75.648   3.1918   84.083   1.7007   86.877   1.8370 -2.794197 2.503373 
1 1 1   27    1    5 o   60.649   1.5355   36.854   1.3140   35.611   2.5068   38.225   2.7617   59.582   2.1036   61.717   2.2374 -2.135674 3.071031 
1 1 1   27    1    6 o   85.788   1.3692   73.776   1.6607   71.774   3.2655   75.848   3.3792   84.605   1.9299   86.971   1.9427 -2.366142 2.738338 
1 1 1   27    1    7 o   44.180   1.7291   19.635   1.0774   20.318   2.0951   18.911   2.2180   44.982   2.3288   43.378   2.5566 1.603905 3.458271 
1 1 1   27    1    8 o   48.375   1.4574   23.500   0.9961   24.650   1.9907   22.349   1.9937   49.564   2.0081   47.186   2.1126 2.378479 2.914762 
1 1 1   27    1    9 o   29.156   2.2859   8.5210   0.9302   9.2221   2.0982   7.9626   1.6712   30.205   3.4733   28.107   2.9729 2.097952 4.571840 
1 1 1   27    1   10 o   34.292   1.9451   11.653   0.9207   10.377   1.5882   13.412   2.1903   32.119   2.4724   36.464   3.0034 -4.345390 3.890128 
1 1 1   27    1   11 f   42.252   1.5915   17.979   0.9471   18.610   1.8248   17.298   1.9692   43.037   2.1200   41.467   2.3743 1.569511 3.183067 
1 1 1   27    1   12 o   26.551   2.7554   7.1828   0.9943   5.3545   1.7940   9.4556   2.2303   22.583   4.1253   30.519   3.6539 -7.935482 5.510849 
1 1 1   27    1   13 o   25.810   2.6718   6.7435   0.9685   5.6033   1.8125   8.0517   2.0797   23.468   3.8616   28.153   3.6937 -4.684288 5.343693 
1 1 1   27    1   14 o   27.825   2.3107   7.8654   0.9069   7.3451   1.8340   8.3743   1.7940   26.896   3.4094   28.754   3.1197 -1.857910 4.621326 
1 1 1   27    1   15 o   42.670   1.7297   18.202   1.0149   19.575   2.4023   17.197   1.7572   44.007   2.7295   41.334   2.1256 2.672318 3.459496 
1 1 1   27    1   16 o   18.173   3.1193   3.1652   0.9814   0.0031   1.9077   6.5157   2.0214   11.146   4.7788   25.201   4.0105 -14.05577 6.238648 
1 1 1   27    1   17 o   55.692   1.6489   31.233   1.2949   28.889   2.4453   33.872   2.7525   53.489   2.2858   57.896   2.3771 -4.406757 3.297821 
1 1 1   27    1   18 o   27.568   2.3046   7.7684   0.8981   7.5356   1.7572   8.0118   1.8371   27.150   3.2360   27.986   3.2821 -0.8358974 4.609134 
1 1 1   27    1   19 o   40.377   2.1419   16.648   1.2134   13.652   2.3101   19.962   2.5559   36.515   3.1633   44.240   2.8887 -7.725208 4.283803 
1 1 1   27    1   20 o   24.151   2.6534   6.2027   0.8575   8.4511   1.8155   4.1902   1.6251   28.672   3.1660   19.629   4.2590 9.042974 5.306884 
1 1 1   27    1   21 o   36.663   2.4543   14.039   1.2489   17.504   2.5559   10.727   2.4422   41.255   3.0977   32.070   3.8076 9.184677 4.908535 
1 1 1   27    1   22 o   43.500   1.7986   19.241   1.1015   21.126   2.3777   17.615   2.0521   45.449   2.6158   41.551   2.4694 3.898178 3.597247 
1 1 1   27    1   23 o   13.486   3.3325   1.4763   0.8962   2.8877   1.5575  -0.4362   2.1105   16.126   4.6015   10.846   4.8217 5.280208 6.665031 
1 1 1   27    1   24 o   37.629   2.2173   14.665   1.1735   16.607   2.5528   13.013   2.1719   39.890   3.1999   35.369   3.0704 4.520664 4.434660 
1 1 1   27    1   25 o   31.754   2.6959   10.721   1.2035   12.445   2.6143   9.2498   2.2303   34.093   3.8340   29.414   3.7911 4.678692 5.391890 
1 1 1   27    1   26 o   70.912   1.7063   51.758   1.7094   52.120   3.3423   51.379   3.4990   71.220   2.3465   70.604   2.4779 0.6164932 3.412633 
1 1 1   27    1   27 o   49.721   1.7343   25.317   1.2071   21.596   2.1750   29.958   2.7126   45.712   2.3790   53.730   2.5243 -8.017727 3.468670 
1 1 1   27    1   28 o   9.1614   3.1771  -2.0978   0.9757  -2.4392   1.4131  -1.3363   3.1519   6.5609   3.2107   11.762   5.4834 -5.200948 6.354222 
1 1 1   27    1   29 o   45.699   2.0106   22.088   1.2941   24.226   2.5835   19.943   2.5928   48.046   2.6886   43.352   2.9904 4.694298 4.021294 
1 1 1   27    1   30 o   20.652   3.5988   4.9785   1.0548   8.9794   2.7187   2.4422   1.7234   26.959   5.2289   14.346   4.9460 12.61327 7.197572 
1 1 1   27    1   31 o   17.452   3.8235   3.9343   1.0819   5.4927   2.2733   2.5190   2.0644   20.484   5.4515   14.419   5.3625 6.064875 7.646904 
1 1 1   27    2    0 o   38.270   1.8051   14.902   0.9572   17.176   1.8309   12.411   2.0060   41.389   2.2119   35.152   2.8534 6.236969 3.610278 
1 1 1   27    2    1 o   31.766   2.1471   10.140   0.9641   9.9594   1.8862   10.328   1.9722   31.480   2.9959   32.052   3.0766 -0.5729332 4.294267 
1 1 1   27    2    2 o   35.020   1.7265   12.445   0.8409   10.605   1.7572   14.134   1.6128   32.495   2.7038   37.545   2.1478 -5.049866 3.453079 
1 1 1   27    2    3 o  118.142   1.6470  140.049   2.7516  140.952   5.5419  139.158   5.4651  118.519   2.3380  117.766   2.3203 0.7536240 3.293937 
1 1 1   27    2    4 o   87.824   1.3850   77.339   1.7194   73.811   3.4068   80.935   3.4714   85.799   1.9854   89.850   1.9317 -4.051506 2.770084 
1 1 1   27    2    5 o   16.995   3.6521   2.7990   1.0140   4.4452   2.1228   1.2933   1.9415   20.494   5.1748   13.496   5.1548 6.998300 7.304179 
1 1 1   27    2    6 o   39.192   1.9162   15.445   1.0612   14.564   2.0982   16.346   2.1473   38.058   2.7566   40.326   2.6624 -2.268257 3.832388 
1 1 1   27    2    7 o   44.947   1.8278   20.291   1.1610   21.129   2.3931   19.501   2.2548   45.845   2.6100   44.048   2.5595 1.797321 3.655555 
1 1 1   27    2    8 o   60.403   1.5418   36.597   1.3159   34.535   2.5528   38.790   2.7156   58.649   2.1763   62.156   2.1845 -3.506920 3.083612 
1 1 1   27    2    9 o   11.310   3.4405  -0.2083   1.0075   0.4454   1.8678  -0.9738   2.1873   11.811   4.8770   10.810   4.8541 1.000772 6.880949 
1 1 1   27    2   10 o   27.897   2.0961   7.8556   0.8223   7.9688   1.5575   7.7291   1.7418   28.125   2.7689   27.669   3.1477 0.4559307 4.192228 
1 1 1   27    2   11 o   40.685   1.7891   16.544   1.0223   14.107   1.8831   19.440   2.2364   37.432   2.5154   43.938   2.5449 -6.506111 3.578251 
1 1 1   27    2   12 o   97.654   1.6056   95.872   2.2145   97.668   4.5896   94.197   4.2793   98.523   2.3292   96.786   2.2107 1.737198 3.211284 
1 1 1   27    2   13 o   42.167   1.6619   17.966   0.9803   18.819   1.8401   16.994   2.0982   43.267   2.1265   41.068   2.5545 2.199013 3.323808 
1 1 1   27    2   14 o   75.205   1.4010   56.838   1.4895   59.022   3.0290   54.725   2.9307   76.627   1.9765   73.782   1.9860 2.844383 2.801909 
1 1 1   27    2   15 o   23.862   2.9191   6.3321   0.8848   4.0673   2.0275   8.0855   1.5698   19.446   5.1361   28.277   2.7757 -8.830957 5.838173 
1 1 1   27    2   16 o   38.008   1.9387   14.610   1.0227   14.736   2.3071   14.509   1.8371   38.106   3.0272   37.911   2.4229 0.1950531 3.877415 
1 1 1   27    2   17 o   16.526   3.8693   2.6739   1.0025   3.0536   1.5053   1.9169   3.0013   16.860   4.4128   16.192   6.3572 0.6684551 7.738685 
1 1 1   27    2   18 o   47.913   1.6931   23.350   1.1354   19.043   2.2241   27.842   2.3194   43.334   2.5663   52.491   2.2093 -9.157326 3.386247 
1 1 1   27    2   19 o   74.024   1.5760   55.451   1.6495   55.576   3.2625   55.324   3.3362   74.119   2.2008   73.929   2.2563 0.1898727 3.151927 
1 1 1   27    2   20 o   35.533   1.8922   12.900   0.9484   11.965   1.9077   13.824   1.8862   34.221   2.7873   36.845   2.5597 -2.623280 3.784313 
1 1 1   27    2   21 o   21.462   3.7184   5.1523   1.1339   6.6109   2.3654   3.8093   2.1780   24.438   5.0121   18.486   5.4940 5.951756 7.436774 
1 1 1   27    2   22 o   42.614   1.9665   18.426   1.1306   19.811   2.8017   17.489   1.8954   43.769   3.2005   41.460   2.2858 2.308575 3.933001 
1 1 1   27    2   23 f   11.195   3.1188   0.7393   0.7520  -0.0276   1.4623   1.5514   1.5483   9.5713   4.1452   12.818   4.6609 -3.246892 6.237501 
1 1 1   27    2   24 o   12.776   3.6552   0.7456   1.0403  -0.5990   1.8155   2.5498   2.4361   9.7840   4.4065   15.768   5.8330 -5.983552 7.310384 
1 1 1   27    2   25 o   51.358   2.0053   27.409   1.4483   27.590   2.7402   27.206   3.0720   51.658   2.6523   51.058   3.0083 0.5998535 4.010550 
1 1 1   27    2   26 o   30.523   2.5575   9.9760   1.0947   11.035   2.1443   8.8719   2.2364   32.336   3.3156   28.710   3.8949 3.625959 5.114991 
1 1 1   27    2   27 o   26.839   2.8882   8.2625   0.9922   12.626   2.0859   4.3039   1.8924   34.613   3.0132   19.065   4.9283 15.54810 5.776444 
1 1 1   27    2   28 o   42.185   1.9499   18.693   1.1566   21.811   2.4207   15.839   2.2149   45.629   2.6526   38.742   2.8585 6.886944 3.899717 
1 1 1   27    2   29 o   40.715   2.2877   17.557   1.3007   20.429   2.9614   15.308   2.3194   43.503   3.4037   37.928   3.0576 5.574837 4.575360 
1 1 1   27    2   30 o   35.621   2.4766   13.924   1.2472   13.569   2.4945   14.279   2.4945   35.123   3.5510   36.119   3.4531 -0.9960823 4.953158 
1 1 1   27    2   31 o   18.427   4.0437   4.5887   1.1756   4.0796   2.9583   4.9244   1.9507   17.060   6.4046   19.794   4.9383 -2.734121 8.087329 
1 1 1   27    3    0 o   65.031   1.3826   42.328   1.2700   44.397   2.6388   40.409   2.4484   66.559   1.9823   63.503   1.9278 3.055569 2.765126 
1 1 1   27    3    1 o  128.873   1.6681  166.582   3.0332  165.952   5.8307  167.264   6.3222  128.635   2.2664  129.111   2.4484 -0.4759827 3.336286 
1 1 1   27    3    2 o   78.224   1.3494   61.031   1.4863   54.562   2.7771   68.481   3.1979   73.788   1.8818   82.661   1.9344 -8.872925 2.698715 
1 1 1   27    3    3 o   27.563   2.3433   7.6291   0.8962   7.8459   2.0367   7.4588   1.6005   27.891   3.6512   27.235   2.9383 0.6558971 4.686672 
1 1 1   27    3    4 o   95.958   1.4445   92.048   1.9544   82.999   3.6987  102.187   4.1441   90.975   2.0328  100.942   2.0527 -9.966690 2.888946 
1 1 1   27    3    5 o   77.927   1.4307   60.582   1.5690   67.495   3.3976   54.651   2.9153   82.030   2.0710   73.824   1.9745 8.206284 2.861402 
1 1 1   27    3    6 o   57.151   1.4716   33.066   1.1740   37.543   2.2794   28.312   2.4207   61.194   1.8624   53.107   2.2791 8.086960 2.943292 
1 1 1   27    3    7 o   16.230   3.1226   2.4473   0.8496   4.9582   1.8309   0.2734   1.5852   21.732   4.3662   10.728   4.4652 11.00371 6.245118 
1 1 1   27    3    8 o   71.255   1.3856   50.896   1.3892   51.693   2.9645   50.193   2.6143   71.767   2.0654   70.744   1.8477 1.022659 2.771219 
1 1 1   27    3    9 o   65.298   1.4564   42.827   1.3410   47.668   2.7433   38.197   2.6235   68.918   1.9903   61.677   2.1268 7.240959 2.912791 
1 1 1   27    3   10 o  133.161   1.6615  177.640   3.1061  187.404   6.7799  169.384   5.7323  136.484   2.4838  129.838   2.2075 6.645782 3.322985 
1 1 1   27    3   11 o   56.454   1.5794   32.099   1.2579   34.210   2.4914   29.946   2.5405   58.346   2.1350   54.563   2.3281 3.782352 3.158836 
1 1 1   27    3   12 o   23.660   2.8467   5.8636   0.8977   3.2317   1.6435   9.0317   1.9784   17.453   4.6309   29.866   3.3120 -12.41297 5.693367 
1 1 1   27    3   13 o   20.604   3.3225   4.5690   0.9451   5.2193   1.7541   3.8093   2.0490   22.292   4.0869   18.917   5.2397 3.374657 6.645095 
1 1 1   27    3   14 o   31.262   2.2329   9.8296   0.9607   6.6970   1.7326   13.729   2.1565   25.683   3.3731   36.841   2.9268 -11.15800 4.465895 
1 1 1   27    3   15 o   27.444   2.9289   7.8534   1.0956   6.2331   2.1228   9.5816   2.2641   24.238   4.5467   30.650   3.6934 -6.411572 5.857783 
1 1 1   27    3   16 o   16.631   3.5953   2.9053   0.9241   2.7156   1.9569   3.0751   1.7510   16.273   5.2728   16.990   4.8891 -0.7171211 7.190656 
1 1 1   27    3   17 o   53.134   1.6539   28.686   1.2325   24.914   2.4945   32.370   2.4361   49.620   2.5136   56.648   2.1502 -7.028713 3.307778 
1 1 1   27    3   18 o   46.236   1.8762   21.622   1.2083   20.896   2.1750   22.530   2.7187   45.431   2.3937   47.042   2.8897 -1.611378 3.752360 
1 1 1   27    3   19 o   28.596   2.4364   8.4595   0.9716   7.8490   2.0859   8.9917   1.8186   27.542   3.7868   29.650   3.0668 -2.108685 4.872884 
1 1 1   27    3   20 o   27.022   2.6174   7.5374   0.9890   7.0656   1.7910   8.1193   2.2088   26.155   3.4238   27.888   3.9600 -1.733088 5.234897 
1 1 1   27    3   21 o   13.095   3.5462   0.8980   1.0176  -0.9001   2.0398   2.6880   2.0306   10.210   4.6306   15.980   5.3722 -5.769359 7.092472 
1 1 1   27    3   22 o   46.612   1.9236   22.274   1.2548   27.252   2.6419   17.772   2.3900   51.640   2.5580   41.585   2.8737 10.05525 3.847279 
1 1 1   27    3   23 o   39.465   2.1918   16.380   1.1942   19.332   2.3040   13.203   2.4791   43.398   2.6545   35.533   3.4884 7.864216 4.383554 
1 1 1   27    3   24 o   34.124   2.5878   12.315   1.2487   12.104   2.4852   12.528   2.5098   33.823   3.6739   34.425   3.6454 -0.6018372 5.175531 
1 1 1   27    3   25 o   12.383   3.4992   0.6553   1.0147   2.0183   1.6312  -1.5882   2.6849   13.822   4.8075   10.943   5.0860 2.878131 6.998480 
1 1 1   27    3   26 o   56.308   1.7973   32.691   1.4255   33.887   3.0351   31.632   2.6880   57.197   2.6532   55.419   2.4252 1.777714 3.594586 
1 1 1   27    3   27 o   80.004   1.6751   65.964   1.8905   71.645   3.9997   60.872   3.5850   83.225   2.4030   76.784   2.3345 6.440384 3.350239 
1 1 1   27    3   28 o   14.584   4.0879   1.7156   1.3738   3.2686   2.2579  -0.6973   3.5082   16.354   5.6591   12.814   5.9007 3.540274 8.175828 
1 1 1   27    3   29 o   16.341   3.6438   2.9842   1.1237   0.2703   2.6450   4.9889   1.9538   12.283   5.4366   20.399   4.8529 -8.116137 7.287505 
1 1 1   27    3   30 o   57.505   1.9866   34.811   1.5270   36.938   3.8277   33.399   2.5405   58.337   3.2807   56.673   2.2414 1.663452 3.973268 
1 1 1   27    3   31 o   19.261   4.0625   5.1361   1.2947   3.1642   3.6618   6.2147   2.0029   15.886   6.7082   22.636   4.5842 -6.750140 8.125003 
1 1 1   27    4    0 o   25.514   2.4358   6.5016   0.8241   9.7997   1.9476   4.0827   1.4285   31.219   3.1193   19.809   3.7421 11.41016 4.871679 
1 1 1   27    4    1 o   13.533   3.4286   1.3304   0.9015   2.4760   1.6435  -0.0614   1.9968   15.620   4.7991   11.446   4.8978 4.173930 6.857146 
1 1 1   27    4    2 o  116.186   1.4915  135.162   2.4471  128.643   4.6971  142.252   5.1087  113.271   2.0734  119.101   2.1447 -5.829803 2.983065 
1 1 1   27    4    3 o   28.683   2.4667   8.7429   0.9107   11.959   1.8002   5.4497   1.8432   34.505   2.6086   22.861   4.1873 11.64364 4.933349 
1 1 1   27    4    4 o   18.046   3.2235   3.4600   0.8317   2.6665   1.8094   4.1349   1.5391   16.216   5.0464   19.876   4.0122 -3.660460 6.446996 
1 1 1   27    4    5 o   63.887   1.3913   40.959   1.2557   38.802   2.5129   43.112   2.5098   62.201   2.0200   65.574   1.9137 -3.373356 2.782576 
1 1 1   27    4    6 o   95.292   1.3835   90.889   1.8589   94.983   3.9383   87.229   3.5205   97.311   2.0236   93.273   1.8872 4.038017 2.767002 
1 1 1   27    4    7 o   34.633   1.9809   12.040   0.9676   10.801   1.8432   13.409   2.0367   32.762   2.8131   36.505   2.7897 -3.743652 3.961748 
1 1 1   27    4    8 o   94.790   1.4400   90.102   1.9284   83.988   3.7478   96.581   3.9721   91.479   2.0485   98.102   2.0245 -6.622322 2.880054 
1 1 1   27    4    9 o   23.623   2.9323   6.3222   0.8881   9.1023   1.6435   3.0536   1.9323   30.067   2.7331   17.179   5.1889 12.88801 5.864666 
1 1 1   27    4   10 f   17.287   3.0916   3.1786   0.7884   1.9108   1.6374   4.3561   1.5206   14.177   4.8241   20.397   3.8678 -6.220365 6.183207 
1 1 1   27    4   11 o   20.710   2.8905   4.7244   0.8076   2.6880   1.7633   6.4451   1.4899   16.152   4.9727   25.267   2.9483 -9.115067 5.781033 
1 1 1   27    4   12 f   82.387   1.5066   67.933   1.7486   60.918   3.2778   75.955   3.7478   77.853   2.1051   86.922   2.1559 -9.068817 3.013197 
1 1 1   27    4   13 o   41.972   1.6401   17.740   0.9722   16.543   1.9292   18.957   1.9599   40.535   2.3797   43.408   2.2576 -2.872200 3.280166 
1 1 1   27    4   14 o  103.812   1.6405  108.511   2.4067  110.724   4.9459  106.414   4.6879  104.829   2.3590  102.794   2.2802 2.035126 3.280928 
1 1 1   27    4   15 o   33.812   2.4840   11.688   1.1667   8.7214   2.2211   14.970   2.4576   29.222   3.8003   38.402   3.1998 -9.179586 4.968002 
1 1 1   27    4   16 o   12.829   3.4501   0.5436   0.9797  -1.4377   1.8647   2.7371   2.0644   9.2467   4.2747   16.412   5.4167 -7.165427 6.900294 
1 1 1   27    4   17 o   34.617   2.0699   12.277   0.9982   14.951   2.0275   9.6829   1.9661   38.414   2.6391   30.821   3.1895 7.592751 4.139756 
1 1 1   27    4   18 o   58.641   1.4918   34.713   1.2368   33.688   2.4299   35.776   2.5190   57.760   2.1035   59.521   2.1161 -1.760468 2.983698 
1 1 1   27    4   19 o   55.668   1.7646   31.418   1.3523   31.814   3.1304   31.116   2.3808   55.867   2.8016   55.469   2.1461 0.3982430 3.529125 
1 1 1   27    4   20 o   33.757   2.0877   11.581   0.9889   9.7321   1.8155   13.793   2.1719   30.823   2.9451   36.691   2.9597 -5.867561 4.175375 
1 1 1   27    4   21 o   45.598   1.9671   20.987   1.2527   25.620   2.8477   17.348   2.2364   50.005   2.8475   41.192   2.7146 8.812733 3.934109 
1 1 1   27    4   22 o   20.669   3.2623   4.7376   0.9326   5.5695   1.9108   3.9444   1.8217   22.553   4.3929   18.785   4.8242 3.768555 6.524632 
1 1 1   27    4   23 o   20.113   3.9619   4.6678   1.1628   4.8845   2.5190   4.4820   2.1596   20.457   5.8567   19.768   5.3373 0.6887150 7.923878 
1 1 1   27    4   24 o   34.015   2.4380   12.243   1.1312   8.0640   2.1166   17.040   2.4299   27.531   3.8440   40.500   3.0000 -12.96821 4.876073 
1 1 1   27    4   25 o   9.7848   3.1963  -1.1166   0.9735  -1.6282   1.6312  -0.3594   2.4146   8.0672   3.8087   11.502   5.1341 -3.435078 6.392646 
1 1 1   27    4   26 o   60.041   1.6780   37.067   1.4234   39.564   2.9338   34.714   2.7648   62.009   2.3656   58.073   2.3804 3.935764 3.355978 
1 1 1   27    4   27 f   13.157   3.9163   0.5096   1.3386   2.5498   2.6143  -1.6312   2.7433   15.459   5.9612   10.855   5.0807 4.603932 7.832600 
1 1 1   27    4   28 o   18.439   4.0604   4.3311   1.1924   3.6772   2.6173   4.8783   2.1903   17.085   6.0749   19.793   5.3892 -2.708212 8.120821 
1 1 1   27    4   29 o   31.821   2.6779   10.856   1.1763   14.638   2.8078   8.1285   2.0244   36.416   3.8552   27.226   3.7178 9.189560 5.355808 
1 1 1   27    4   30 o   61.617   1.8897   40.285   1.6233   31.620   3.1427   49.542   3.3577   54.459   2.8854   68.776   2.4410 -14.31758 3.779402 
1 1 1   27    4   31 o   24.785   4.4613   9.2507   1.6792   6.4020   4.8077   10.780   2.5805   19.138   7.8511   30.433   4.2397 -11.29501 8.922688 
1 1 1   27    5    0 o   72.096   1.3742   52.165   1.3953   53.606   2.6788   50.599   2.9123   73.146   1.8311   71.047   2.0495 2.098785 2.748381 
1 1 1   27    5    1 o   80.639   1.2916   65.117   1.4623   65.732   3.1519   64.586   2.7279   80.983   1.9460   80.296   1.6987 0.6872559 2.583114 
1 1 1   27    5    2 o   69.052   1.3813   47.818   1.3447   53.496   2.7587   42.418   2.6235   73.058   1.8880   65.045   2.0167 8.012878 2.762507 
1 1 1   27    5    3 o   62.881   1.5079   39.229   1.3200   43.997   3.0321   35.552   2.3378   66.213   2.2896   59.548   1.9629 6.664925 3.015877 
1 1 1   27    5    4 o   40.619   1.9154   16.710   1.0799   12.494   2.0828   21.249   2.2426   35.238   2.9553   46.000   2.4375 -10.76213 3.830872 
1 1 1   27    5    5 o   77.909   1.4623   60.852   1.6099   62.374   3.3147   59.416   3.1304   78.851   2.1019   76.967   2.0336 1.884811 2.924601 
1 1 1   27    5    6 o   26.665   2.8649   7.5484   0.9996   4.6295   1.9630   10.577   2.0367   20.929   4.7908   32.401   3.1430 -11.47203 5.729747 
1 1 1   27    5    7 o   51.732   1.5643   26.843   1.1412   30.118   2.3716   23.805   2.1995   54.775   2.1648   48.689   2.2588 6.086079 3.128686 
1 1 1   27    5    8 f   57.118   1.3829   32.810   1.1133   30.453   2.2610   35.098   2.1934   55.082   2.0524   59.154   1.8540 -4.071796 2.765771 
1 1 1   27    5    9 o   56.064   1.5083   31.861   1.1801   36.965   2.3224   26.588   2.3992   60.696   1.9132   51.433   2.3324 9.262249 3.016651 
1 1 1   27    5   10 f  105.214   1.5070  111.326   2.2366  114.346   4.3407  108.116   4.6141  106.709   2.0339  103.719   2.2243 2.990082 3.014041 
1 1 1   27    5   11 o   36.132   2.2711   13.393   1.1340   11.320   2.4146   15.228   2.1381   33.404   3.6142   38.860   2.7511 -5.455757 4.542115 
1 1 1   27    5   12 o   39.707   1.9260   15.844   1.0768   14.868   2.0122   16.967   2.3163   38.409   2.6194   41.004   2.8245 -2.594719 3.852095 
1 1 1   27    5   13 o   41.168   1.8237   17.036   1.0575   18.076   2.2641   16.125   1.9845   42.331   2.6742   40.006   2.4803 2.325123 3.647382 
1 1 1   27    5   14 o   32.965   2.0345   10.982   0.9477   10.389   1.8432   11.609   1.9507   32.050   2.8755   33.879   2.8790 -1.828476 4.069009 
1 1 1   27    5   15 o   33.380   1.8889   11.302   0.8862   9.8150   1.7633   12.804   1.7818   31.143   2.8310   35.617   2.5013 -4.473667 3.777706 
1 1 1   27    5   16 o   57.659   1.6290   33.347   1.3179   36.412   2.9061   30.803   2.4115   60.043   2.4200   55.276   2.1813 4.766815 3.258040 
1 1 1   27    5   17 o   13.352   3.9326   0.6169   1.2279   0.8940   2.2456   0.2826   2.7095   13.259   5.3903   13.445   5.7276 -0.1855717 7.865131 
1 1 1   27    5   18 o   30.270   2.2256   9.3393   0.9496   10.515   2.0060   8.2821   1.8033   32.079   3.1267   28.461   3.1680 3.617710 4.451113 
1 1 1   27    5   19 o   45.156   1.8316   20.743   1.1684   21.080   2.2917   20.392   2.3839   45.552   2.5155   44.761   2.6629 0.7918968 3.663151 
1 1 1   27    5   20 o   87.305   1.6283   77.332   2.0098   79.500   4.1011   75.249   3.9414   88.497   2.3171   86.114   2.2885 2.383156 3.256687 
1 1 1   27    5   21 o   52.609   1.7641   28.206   1.3125   28.391   2.6388   28.023   2.6112   52.778   2.4999   52.439   2.4898 0.3397408 3.528256 
1 1 1   27    5   22 o   19.279   3.1063   4.0027   0.8171   2.9921   1.4223   5.3668   1.9200   16.484   4.2780   22.074   4.5049 -5.590025 6.212519 
1 1 1   27    5   23 o   58.575   1.9418   35.246   1.6051   37.033   3.3761   33.626   3.0597   59.945   2.8160   57.204   2.6744 2.740498 3.883593 
1 1 1   27    5   24 o   32.517   2.4962   11.168   1.1435   10.580   2.3501   11.726   2.2272   31.588   3.7198   33.445   3.3297 -1.856178 4.992393 
1 1 1   27    5   25 o   23.382   3.2261   6.4259   1.0467   3.0290   2.1074   9.7782   2.0797   16.336   5.4729   30.428   3.4174 -14.09272 6.452215 
1 1 1   27    5   26 o   40.700   2.5349   18.371   1.3567   11.379   2.7587   25.138   2.6696   32.209   4.2825   49.191   2.7135 -16.98207 5.069764 
1 1 1   27    5   27 o   40.966   2.1915   17.435   1.2302   20.137   2.9860   15.541   2.0920   43.354   3.4437   38.578   2.7114 4.775711 4.383024 
1 1 1   27    5   28 o   35.652   2.2163   13.491   1.1097   15.507   2.4422   11.812   2.0337   38.016   3.2121   33.287   3.0547 4.729317 4.432694 
1 1 1   27    5   29 o   16.939   3.5532   3.5029   0.9365   2.7126   1.9630   4.2240   1.7910   15.128   5.2726   18.751   4.7644 -3.622761 7.106346 
1 1 1   27    5   30 o   54.269   1.8315   30.766   1.3925   34.701   3.1089   27.574   2.5221   57.249   2.7152   51.290   2.4587 5.959576 3.662986 
1 1 1   27    6    0 o   45.295   1.6854   20.672   1.0733   18.635   2.1873   22.634   2.1074   43.085   2.5383   47.506   2.2180 -4.420860 3.370870 
1 1 1   27    6    1 o   62.283   1.5771   38.816   1.3800   46.111   2.9307   32.324   2.6081   67.806   2.1611   56.760   2.2975 11.04569 3.154174 
1 1 1   27    6    2 o   83.506   1.4116   69.945   1.6658   66.613   3.3208   73.298   3.3423   81.505   2.0372   85.506   1.9544 -4.001106 2.823111 
1 1 1   27    6    3 o  123.784   1.5443  152.664   2.6779  167.473   5.9597  140.581   4.8630  129.173   2.3068  118.394   2.0537 10.77956 3.088584 
1 1 1   27    6    4 f   64.253   1.4045   41.605   1.2672   37.383   2.5989   45.622   2.4730   61.043   2.1287   67.463   1.8328 -6.420277 2.809050 
1 1 1   27    6    5 o   29.008   2.0746   8.5832   0.8169   5.4436   1.5360   12.150   1.7449   23.239   3.3048   34.777   2.5087 -11.53770 4.149158 
1 1 1   27    6    6 o   12.932   3.4091   1.2125   0.8584   0.4424   1.9169   1.8371   1.5544   11.957   4.9392   13.908   4.7003 -1.951034 6.818299 
1 1 1   27    6    7 o   49.034   1.4896   24.036   1.0291   26.382   2.2057   21.983   1.9292   51.264   2.1513   46.803   2.0610 4.461361 2.979224 
1 1 1   27    6    8 o   43.383   1.7744   18.748   1.0787   15.563   1.9661   22.619   2.3900   39.340   2.4988   47.425   2.5198 -8.085209 3.548702 
1 1 1   27    6    9 o   50.290   1.6086   25.514   1.1376   23.203   2.3255   27.728   2.2272   48.036   2.4206   52.545   2.1193 -4.509487 3.217265 
1 1 1   27    6   10 o   30.844   2.4862   9.6933   1.0639   7.1885   2.0367   12.432   2.2272   26.610   3.8270   35.077   3.1747 -8.466702 4.972394 
1 1 1   27    6   11 o   24.213   2.4434   6.0428   0.8022   4.5466   1.5299   7.6923   1.6865   20.837   3.8130   27.590   3.0564 -6.753323 4.886749 
1 1 1   27    6   12 o   75.157   1.5506   56.886   1.6353   55.526   3.4929   58.082   3.0751   74.281   2.3511   76.034   2.0222 -1.752670 3.101115 
1 1 1   27    6   13 f   38.852   2.0768   15.279   1.1387   16.060   2.2456   14.475   2.3101   39.877   2.8157   37.826   3.0537 2.051884 4.153660 
1 1 1   27    6   14 o   64.615   1.4959   41.988   1.3653   38.888   2.6604   45.257   2.8047   62.161   2.1399   67.068   2.0910 -4.906471 2.991858 
1 1 1   27    6   15 o   73.151   1.4878   53.722   1.5342   57.244   3.2655   50.602   2.8938   75.391   2.1657   70.911   2.0405 4.480263 2.975532 
1 1 1   27    6   16 o   17.376   3.4817   3.1195   1.0064   0.8940   2.2579   4.9091   1.8155   13.318   5.4081   21.434   4.3865 -8.116226 6.963378 
1 1 1   27    6   17 o   45.797   1.7016   21.212   1.1020   21.212   2.2180   21.212   2.1903   45.794   2.4217   45.801   2.3912 -0.6519318E-02 3.403260 
1 1 1   27    6   18 o   92.588   1.5682   86.749   2.0461   85.254   4.2731   88.123   3.9260   91.769   2.3282   93.406   2.1016 -1.636848 3.136425 
1 1 1   27    6   19 o   30.037   2.6135   9.3571   1.1025   9.0685   2.3347   9.6154   2.0890   29.524   3.9539   30.551   3.4188 -1.027050 5.227030 
1 1 1   27    6   20 o   42.999   1.7695   18.727   1.0644   19.873   2.3654   17.790   1.9354   44.134   2.6798   41.864   2.3115 2.270229 3.539004 
1 1 1   27    6   21 o   49.270   1.7782   24.749   1.2384   26.020   2.5221   23.522   2.4330   50.520   2.4962   48.020   2.5333 2.499516 3.556469 
1 1 1   27    6   22 o   77.855   1.7248   61.815   1.8973   63.676   3.9199   60.070   3.6772   78.962   2.4821   76.748   2.3956 2.213959 3.449631 
1 1 1   27    6   23 o   33.587   2.4242   11.576   1.1310   14.954   2.6296   9.0255   1.9845   37.782   3.4800   29.391   3.3760 8.390823 4.848494 
1 1 1   27    6   24 o   26.605   2.6280   7.6628   0.9454   6.0918   1.9016   9.2160   1.8801   23.501   4.1970   29.710   3.1641 -6.208839 5.256035 
1 1 1   27    6   25 o   19.773   3.5755   4.6220   1.0633   2.7218   2.2825   6.2792   1.9907   15.828   5.6685   23.719   4.3595 -7.890228 7.151034 
1 1 1   27    6   26 o   16.514   4.0832   2.9174   1.2871   4.4206   2.2641   0.9370   2.9829   19.138   5.5764   13.890   5.9662 5.248550 8.166484 
1 1 1   27    6   27 o   10.521   3.5377  -2.0656   1.3439  -1.5698   2.2026  -2.8416   3.4468   9.6461   4.5217   11.396   5.4421 -1.750357 7.075471 
1 1 1   27    6   28 o   21.510   3.7986   5.8166   1.1541   6.3683   2.0859   5.1333   2.5835   23.225   4.6548   19.795   6.0041 3.429518 7.597127 
1 1 1   27    6   29 o   23.273   3.6333   6.5878   1.1716   4.6571   2.1565   8.8842   2.5651   19.247   5.3899   27.299   4.8737 -8.051710 7.266635 
1 1 1   27    6   30 o   52.117   1.8181   28.616   1.3386   27.175   2.6757   30.059   2.6788   50.735   2.6369   53.499   2.5036 -2.764259 3.636109 
1 1 1   27    7    0 o   59.442   1.2600   34.970   1.0380   39.205   2.4238   31.798   1.8155   62.540   1.9378   56.344   1.6111 6.195988 2.520087 
1 1 1   27    7    1 o   76.892   1.4045   59.282   1.5261   59.044   3.1181   59.511   2.9891   76.736   2.0317   77.048   1.9397 -0.3120346 2.808968 
1 1 1   27    7    2 o   74.096   1.3539   55.261   1.4063   65.292   2.8754   45.659   2.7525   80.716   1.7812   67.475   2.0396 13.24050 2.707898 
1 1 1   27    7    3 o   17.151   3.2767   3.0909   0.8145   3.3792   1.4961   2.7464   1.7879   17.915   4.2368   16.386   4.9996 1.528507 6.553356 
1 1 1   27    7    4 o   80.288   1.4128   64.606   1.6032   67.228   3.2932   62.119   3.1242   81.873   2.0111   78.704   1.9848 3.169304 2.825624 
1 1 1   27    7    5 o   19.393   3.0338   4.0906   0.8804   6.4143   1.6282   1.3548   1.9169   25.229   3.2268   13.557   5.1384 11.67199 6.067554 
1 1 1   27    7    6 o   31.393   2.1438   9.9340   0.9508   9.3972   1.8985   10.472   1.9046   30.537   3.1085   32.249   2.9530 -1.711740 4.287570 
1 1 1   27    7    7 o   42.267   1.6689   17.759   0.9842   15.956   1.7541   20.063   2.2426   39.862   2.2002   44.671   2.5101 -4.809109 3.337885 
1 1 1   27    7    8 o   49.538   1.5140   24.045   0.9999   27.731   2.5989   21.741   1.6251   52.514   2.4745   46.562   1.7451 5.951832 3.027927 
1 1 1   27    7    9 o   27.652   2.7446   7.9115   1.0177   10.654   2.1658   5.4804   1.9200   32.465   3.3356   22.840   4.3594 9.625116 5.489153 
1 1 1   27    7   10 o   18.940   3.4047   3.7366   0.9137   5.0411   2.0675   2.7034   1.6374   21.764   4.8720   16.115   4.7573 5.649281 6.809394 
1 1 1   27    7   11 o   45.938   1.8708   21.264   1.2133   21.504   2.5190   21.040   2.3409   46.177   2.7276   45.699   2.5612 0.4780731 3.741551 
1 1 1   27    7   12 o   67.555   1.6356   45.870   1.5558   45.020   2.9368   46.826   3.3085   66.911   2.1946   68.198   2.4257 -1.287262 3.271103 
1 1 1   27    7   13 o   43.982   1.7962   19.399   1.1087   16.024   2.0613   23.329   2.3992   39.857   2.5859   48.106   2.4937 -8.249306 3.592374 
1 1 1   27    7   14 o   56.903   1.6582   32.645   1.3229   32.486   2.8570   32.781   2.4637   56.741   2.5175   57.066   2.1587 -0.3246346 3.316311 
1 1 1   27    7   15 o   31.638   2.6889   10.733   1.0944   14.979   2.2026   6.5403   2.1750   38.458   2.8636   24.817   4.5519 13.64140 5.377727 
1 1 1   27    7   16 o   18.377   3.4252   3.6634   0.9260   4.6141   1.7603   2.6081   1.9538   20.756   4.3770   15.998   5.2696 4.758055 6.850322 
1 1 1   27    7   17 o   12.752   3.5870   1.0049   0.9603   0.8970   2.1688   1.0906   1.7234   13.079   5.3043   12.426   4.8300 0.6529036 7.173903 
1 1 1   27    7   18 o   51.181   1.8635   26.646   1.3449   25.839   2.7802   27.402   2.6051   50.391   2.7586   51.972   2.5062 -1.580730 3.727064 
1 1 1   27    7   19 o   39.307   2.0613   15.679   1.0957   23.648   2.5098   9.5048   1.9446   48.196   2.6038   30.418   3.1964 17.77754 4.122677 
1 1 1   27    7   20 o   50.865   1.7777   26.293   1.2724   27.117   2.7249   25.571   2.3869   51.564   2.6422   50.166   2.3790 1.398281 3.555413 
1 1 1   27    7   21 o   20.659   3.5893   4.7189   1.0409   3.5789   1.8862   6.1225   2.3224   17.918   5.0483   23.401   5.1038 -5.482491 7.178686 
1 1 1   27    7   22 o   43.255   1.9046   19.177   1.1640   19.538   2.3992   18.837   2.2610   43.627   2.7497   42.883   2.6362 0.7443581 3.809274 
1 1 1   27    7   23 o   27.027   2.4043   7.6493   0.9171   7.8121   1.7848   7.4772   1.8862   27.371   3.2604   26.683   3.5345 0.6886616 4.808631 
1 1 1   27    7   24 o   22.239   3.3867   5.7342   1.0313   6.8843   1.8248   4.2394   2.3716   25.517   3.5756   18.961   5.7529 6.556652 6.773480 
1 1 1   27    7   25 f   32.747   2.7401   11.510   1.2603   11.044   2.6511   11.932   2.4023   31.956   4.1481   33.539   3.5814 -1.582850 5.480270 
1 1 1   27    7   26 o   49.015   2.0533   25.252   1.4115   21.486   2.8047   29.067   2.8416   45.162   3.1052   52.867   2.6875 -7.704700 4.106669 
1 1 1   27    7   27 o   25.636   3.3251   7.5509   1.1771   7.9473   2.3194   7.1424   2.3900   26.690   4.3451   24.583   5.0346 2.106234 6.650297 
1 1 1   27    7   28 o   42.244   2.2366   19.092   1.3079   18.773   2.3347   19.498   2.9737   42.177   2.7677   42.311   3.5141 -0.1336136 4.473166 
1 1 1   27    7   29 o   17.682   4.4078   4.0918   1.3768   5.0442   2.9123   3.2379   2.6112   19.203   6.4336   16.162   6.0270 3.041027 8.815698 
1 1 1   27    7   30 o   18.162   3.9672   4.0950   1.1711   6.8014   2.7064   2.0306   2.0644   22.651   5.9118   13.673   5.2921 8.977896 7.934488 
1 1 1   27    8    0 o   27.007   2.3450   7.3522   0.8947   6.9919   1.7940   7.7107   1.7848   26.341   3.4054   27.673   3.2249 -1.331861 4.690044 
1 1 1   27    8    1 o   33.739   2.0589   11.914   0.9246   7.4557   1.8678   16.285   1.8309   27.196   3.4340   40.283   2.2726 -13.08743 4.117828 
1 1 1   27    8    2 o   33.734   1.8687   11.419   0.8896   11.882   1.8678   10.998   1.6988   34.382   2.7162   33.086   2.5672 1.295643 3.737456 
1 1 1   27    8    3 o   65.088   1.5831   42.117   1.4415   52.276   3.1949   33.764   2.6266   72.176   2.2133   58.001   2.2643 14.17507 3.166286 
1 1 1   27    8    4 o   22.046   2.9959   5.0414   0.9123   4.1656   1.8094   5.9320   1.8401   19.865   4.6347   24.228   3.7975 -4.363174 5.991788 
1 1 1   27    8    5 o   42.459   1.5703   18.117   0.9407   16.484   1.8616   19.784   1.9016   40.518   2.2973   44.400   2.1414 -3.881859 3.140540 
1 1 1   27    8    6 o   18.167   3.3648   3.5046   0.8807   2.8508   1.9446   4.0458   1.6097   16.737   5.2361   19.597   4.2275 -2.860121 6.729652 
1 1 1   27    8    7 o   57.178   1.6354   32.834   1.3219   31.940   2.5897   33.767   2.7003   56.384   2.2965   57.971   2.3290 -1.587105 3.270770 
1 1 1   27    8    8 o   60.054   1.4023   36.150   1.1887   32.867   2.2917   39.687   2.4699   57.223   2.0024   62.885   1.9638 -5.661629 2.804689 
1 1 1   27    8    9 o  114.252   1.5861  130.141   2.5419  146.940   5.6371  116.346   4.6295  120.890   2.3315  107.614   2.1510 13.27534 3.172162 
1 1 1   27    8   10 o   25.856   2.1890   6.7805   0.7960   6.1870   1.6282   7.3482   1.5575   24.727   3.2922   26.985   2.8859 -2.257475 4.378045 
1 1 1   27    8   11 o   38.654   1.8956   15.217   1.0115   19.842   2.1043   10.936   1.9476   44.402   2.3696   32.906   2.9594 11.49632 3.791198 
1 1 1   27    8   12 o   45.230   1.6221   20.531   1.0349   22.751   2.1811   18.527   1.9692   47.551   2.2935   42.910   2.2945 4.640686 3.244203 
1 1 1   27    8   13 o   34.807   2.1744   12.255   1.0686   13.348   2.2118   11.234   2.0675   36.310   3.0458   33.304   3.1039 3.006405 4.348700 
1 1 1   27    8   14 o   58.483   1.5474   34.524   1.2722   32.950   2.6665   35.961   2.4330   57.177   2.3318   59.788   2.0347 -2.610825 3.094712 
1 1 1   27    8   15 f   70.797   1.5345   50.504   1.5359   48.826   3.0536   52.202   3.0904   69.608   2.1934   71.986   2.1466 -2.377960 3.069005 
1 1 1   27    8   16 o   25.642   2.5320   6.7565   0.9069   6.4174   1.9538   7.0502   1.6927   24.982   3.9104   26.302   3.2178 -1.319735 5.064098 
1 1 1   27    8   17 o   16.359   3.2406   2.8662   0.8223   3.8492   1.3302   1.2749   2.1535   19.069   3.6189   13.650   5.3768 5.418730 6.481188 
1 1 1   27    8   18 o   53.418   1.6891   28.057   1.2204   34.228   3.1089   24.069   2.0091   58.018   2.6792   48.818   2.0577 9.199760 3.378235 
1 1 1   27    8   19 o   37.785   2.2631   14.783   1.1958   16.666   2.3347   12.807   2.4515   40.363   2.8922   35.206   3.4816 5.156567 4.526135 
1 1 1   27    8   20 f   20.272   3.3314   4.6016   1.0630   1.3578   2.3101   7.3667   1.9692   13.923   5.5421   26.621   3.6985 -12.69785 6.662866 
1 1 1   27    8   21 o   44.391   1.9564   20.069   1.1918   21.105   2.8140   19.308   2.0675   45.237   3.1103   43.545   2.3739 1.691883 3.912712 
1 1 1   27    8   22 o   47.602   2.0265   23.328   1.3639   22.966   2.7433   23.685   2.7126   47.217   2.9050   47.987   2.8263 -0.7707939 4.053066 
1 1 1   27    8   23 o   59.302   1.7120   36.018   1.4349   36.105   2.8170   35.927   2.9245   59.404   2.3711   59.200   2.4701 0.2038193 3.423909 
1 1 1   27    8   24 o   10.680   3.3799  -0.6906   1.0788  -1.7725   2.1873   0.3625   2.1289   9.5836   4.4949   11.777   5.0489 -2.193651 6.759815 
1 1 1   27    8   25 o   18.261   3.3513   3.4727   1.0077   0.5868   1.7910   7.1854   2.3040   11.328   4.7325   25.194   4.7465 -13.86622 6.702633 
1 1 1   27    8   26 o   28.942   2.8037   8.8629   1.1158   6.3928   1.9077   12.343   2.6880   24.242   3.9348   33.643   3.9949 -9.401104 5.607304 
1 1 1   27    8   27 o   13.393   3.8387   1.3484   1.1681   0.2765   2.5928   2.2272   2.1258   12.328   5.4286   14.458   5.4288 -2.129931 7.677353 
1 1 1   27    8   28 o   33.230   3.1780   12.916   1.3867   10.104   2.9491   15.412   2.6173   28.787   5.3227   37.673   3.4738 -8.886169 6.355967 
1 1 1   27    8   29 o   60.072   2.1846   38.763   1.8528   38.041   3.8001   39.451   3.6157   59.376   3.2000   60.769   2.9750 -1.393082 4.369276 
1 1 1   27    8   30 o   31.277   3.7478   11.728   1.5728   17.237   3.8154   7.8643   2.6757   37.754   5.0530   24.799   5.5364 12.95501 7.495595 
1 1 1   27    9    0 o   22.174   2.6043   5.0418   0.7810   5.0350   1.7603   5.0473   1.4039   21.957   4.1594   22.390   3.1351 -0.4327621 5.208569 
1 1 1   27    9    1 o   54.264   1.5098   29.639   1.1527   27.387   2.3685   31.774   2.2456   52.238   2.2670   56.289   1.9947 -4.051327 3.019665 
1 1 1   27    9    2 o   39.066   1.9913   15.421   1.0927   17.194   2.1596   13.606   2.2118   41.365   2.6104   36.767   3.0079 4.597561 3.982686 
1 1 1   27    9    3 o   50.177   1.6758   25.290   1.1869   25.553   2.3009   25.009   2.4515   50.454   2.2802   49.900   2.4564 0.5548134 3.351594 
1 1 1   27    9    4 o   25.312   2.4738   6.4472   0.8820   5.6218   1.6712   7.3697   1.8678   23.599   3.5408   27.025   3.4556 -3.426834 4.947590 
1 1 1   27    9    5 o   19.060   3.0664   3.9573   0.8278   2.1688   1.9569   5.2685   1.4346   15.257   5.2694   22.863   3.1375 -7.605491 6.132758 
1 1 1   27    9    6 o   20.458   3.1681   4.4364   0.8927   3.8738   1.8278   4.9736   1.7449   19.123   4.7859   21.794   4.1524 -2.671091 6.336237 
1 1 1   27    9    7 o   50.346   1.4889   25.593   1.0506   29.688   2.1105   21.535   2.0920   54.394   1.9400   46.299   2.2593 8.095234 2.977883 
1 1 1   27    9    8 o   15.421   3.5180   2.3609   0.8801   1.9415   1.7541   2.7832   1.7664   14.429   4.9884   16.414   4.9618 -1.985004 7.035934 
1 1 1   27    9    9 o   21.681   3.0229   5.1054   0.8763   6.3959   1.5790   3.4959   1.9692   25.162   3.1377   18.200   5.1679 6.961618 6.045828 
1 1 1   27    9   10 o   14.798   3.7369   1.7797   1.0265   2.6819   1.7019   0.4086   2.5866   16.088   4.8718   13.508   5.6678 2.580180 7.473824 
1 1 1   27    9   11 o   47.696   1.5836   22.841   1.0636   26.275   2.2333   19.719   2.0306   51.120   2.1844   44.273   2.2932 6.846333 3.167130 
1 1 1   27    9   12 o  118.908   1.7143  142.219   2.8510  144.654   6.2699  140.188   5.2285  119.770   2.6175  118.046   2.2146 1.723709 3.428680 
1 1 1   27    9   13 o   80.948   1.4510   65.822   1.6591   61.707   3.2041   70.241   3.4406   78.329   2.0453   83.567   2.0586 -5.237900 2.901919 
1 1 1   27    9   14 o   63.272   1.4074   40.218   1.2572   38.762   2.4115   41.804   2.6266   62.086   1.9421   64.458   2.0374 -2.371601 2.814740 
1 1 1   27    9   15 o   13.709   3.6549   1.3941   0.9914   2.2241   2.0029   0.5806   1.9630   15.256   5.3251   12.161   5.0076 3.094943 7.309783 
1 1 1   27    9   16 o   63.228   1.7166   40.583   1.5185   32.695   2.9491   48.955   3.1304   56.819   2.5952   69.636   2.2477 -12.81716 3.433211 
1 1 1   27    9   17 o   63.353   1.6229   40.512   1.4513   37.964   2.7709   43.315   3.0474   61.276   2.2610   65.431   2.3287 -4.154636 3.245815 
1 1 1   27    9   18 o   56.817   1.7817   32.848   1.4204   33.875   2.6819   31.691   3.0198   57.829   2.3188   55.805   2.7057 2.024174 3.563324 
1 1 1   27    9   19 o   12.225   3.5993  -0.0274   1.0986   1.9845   2.3562  -1.7848   2.0582   15.058   5.6999   9.3910   4.3966 5.667041 7.198563 
1 1 1   27    9   20 o   34.894   2.1500   12.599   1.0489   10.663   2.1228   14.491   2.0736   32.140   3.3023   37.647   2.7540 -5.506664 4.299986 
1 1 1   27    9   21 o   42.134   2.2562   18.340   1.3423   16.807   2.6143   19.959   2.7587   40.302   3.2433   43.967   3.1372 -3.664268 4.512353 
1 1 1   27    9   22 o   69.889   1.5704   49.724   1.5497   49.788   3.2041   49.665   3.0013   69.892   2.2922   69.886   2.1473 0.5592346E-02 3.140853 
1 1 1   27    9   23 o   27.547   3.2172   8.3599   1.2124   9.9533   2.4975   6.8567   2.3562   30.490   4.0957   24.603   4.9625 5.886847 6.434316 
1 1 1   27    9   24 o   13.584   4.0875   0.7746   1.3207  -0.1167   2.2333   2.0644   3.2317   11.390   5.0245   15.777   6.4488 -4.387371 8.175080 
1 1 1   27    9   25 o   18.370   3.7157   3.5575   1.3041   6.4512   2.1012  -1.1766   3.4376   23.935   4.5536   12.804   5.8729 11.13085 7.431468 
1 1 1   27    9   26 o   17.936   3.5578   3.7887   1.0842   1.1612   2.5498   5.7323   1.8862   13.413   5.6276   22.460   4.3545 -9.046488 7.115574 
1 1 1   27    9   27 o   21.949   3.7003   5.7298   1.1106   6.9059   2.6173   4.8630   1.9292   23.640   5.6123   20.258   4.8241 3.382080 7.400659 
1 1 1   27    9   28 o   34.103   2.3601   12.557   1.1310   14.349   2.2979   10.820   2.2272   36.650   3.1348   31.557   3.5289 5.093636 4.720211 
1 1 1   27    9   29 o   20.592   3.0452   5.1348   0.9290   8.3497   1.8893   2.0244   1.8278   27.659   3.4153   13.524   5.0427 14.13481 6.090432 
1 1 1   27    9   30 o   14.866   4.7331   1.6629   1.8876   2.7310   5.3545   1.0813   2.9153   16.484   7.4847   13.248   5.7955 3.235917 9.466182 
1 1 1   27   10    0 o   82.218   1.4794   67.454   1.7120   59.419   3.1918   76.751   3.6925   76.966   2.0735   87.469   2.1108 -10.50322 2.958850 
1 1 1   27   10    1 o   43.321   1.6700   19.108   0.9951   16.659   2.1842   21.157   1.8278   40.711   2.6826   45.931   1.9898 -5.220379 3.339943 
1 1 1   27   10    2 o   31.896   1.9308   10.222   0.8703   9.6522   1.6957   10.823   1.7879   30.984   2.7365   32.809   2.7247 -1.825571 3.861673 
1 1 1   27   10    3 o   29.834   2.4025   9.0637   0.9991   10.734   1.9876   7.3759   2.0091   32.649   3.0439   27.019   3.7180 5.630081 4.805070 
1 1 1   27   10    4 o   64.853   1.5029   42.567   1.3545   38.511   2.9215   46.074   2.5252   61.921   2.3590   67.785   1.8627 -5.864048 3.005754 
1 1 1   27   10    5 f   32.980   1.9803   10.950   0.9231   10.423   1.8309   11.486   1.8616   32.176   2.8452   33.784   2.7552 -1.607849 3.960593 
1 1 1   27   10    6 o   32.818   2.2414   11.078   0.9993   15.222   2.0767   7.2346   1.9261   38.893   2.6698   26.744   3.6011 12.14849 4.482771 
1 1 1   27   10    7 o   43.084   1.8732   18.738   1.1350   17.636   2.3593   19.759   2.1873   41.841   2.8193   44.326   2.4673 -2.484638 3.746467 
1 1 1   27   10    8 o   63.813   1.4325   41.481   1.2558   36.121   2.7648   45.942   2.3009   59.942   2.3062   67.683   1.6998 -7.741112 2.864947 
1 1 1   27   10    9 o   72.750   1.7117   53.305   1.7573   51.987   3.6188   54.549   3.4161   71.857   2.5181   73.644   2.3193 -1.787331 3.423441 
1 1 1   27   10   10 o   10.342   3.2060  -0.5763   0.8780   0.5837   2.0951  -1.4131   1.5114   12.581   5.1756   8.1027   3.7851 4.477890 6.411982 
1 1 1   27   10   11 o   74.810   1.5302   56.257   1.6186   57.606   3.2840   54.946   3.1918   75.693   2.1693   73.926   2.1588 1.766548 3.060398 
1 1 1   27   10   12 o   40.736   2.1161   16.862   1.2011   15.950   2.6112   17.639   2.2241   39.662   3.2918   41.810   2.6598 -2.147717 4.232121 
1 1 1   27   10   13 o   37.963   2.1391   14.565   1.1460   15.597   2.4146   13.634   2.1811   39.231   3.0774   36.695   2.9719 2.535484 4.278191 
1 1 1   27   10   14 o   58.412   1.7546   34.534   1.4437   31.485   2.9153   37.524   2.8600   55.822   2.6113   61.002   2.3442 -5.180218 3.509143 
1 1 1   27   10   15 o   41.213   1.8066   16.984   1.0416   14.687   1.8708   19.870   2.3501   38.123   2.4537   44.303   2.6523 -6.179874 3.613174 
1 1 1   27   10   16 o   53.461   1.6022   29.032   1.2012   32.198   2.3470   25.713   2.4607   56.506   2.0768   50.416   2.4403 6.089958 3.204405 
1 1 1   27   10   17 o   40.830   2.0396   17.224   1.1489   14.675   2.4668   19.446   2.1504   37.859   3.2579   43.802   2.4547 -5.942841 4.079168 
1 1 1   27   10   18 o   15.608   3.1816   2.4563   0.8098   0.8817   1.5299   4.2271   1.7203   11.506   4.5320   19.710   4.4666 -8.203853 6.363137 
1 1 1   27   10   19 o   13.545   3.5651   1.4943   0.9489   0.5714   2.0183   2.3132   1.7910   12.105   5.0384   14.985   5.0453 -2.879671 7.130262 
1 1 1   27   10   20 o   50.405   1.9647   25.892   1.3939   28.170   3.0106   23.928   2.5958   52.422   2.8715   48.389   2.6823 4.032799 3.929354 
1 1 1   27   10   21 o   29.572   2.2018   8.8836   0.8867   13.167   2.0644   5.6586   1.5544   35.787   2.8842   23.356   3.3277 12.43155 4.403672 
1 1 1   27   10   22 o   13.577   3.6793   1.5452   0.9830   1.0844   2.3869   1.8678   1.6712   13.465   5.5293   13.689   4.8556 -0.2240152 7.358621 
1 1 1   27   10   23 o   35.888   2.3414   13.457   1.1604   13.716   2.6604   13.256   2.0582   35.996   3.6953   35.779   2.8763 0.2174225 4.682801 
1 1 1   27   10   24 o   15.739   3.9078   2.7028   1.0593   2.6020   1.8463   2.8385   2.4852   15.302   5.1226   16.175   5.9028 -0.8737440 7.815606 
1 1 1   27   10   25 o   30.879   3.1753   10.648   1.3091   7.4158   2.4914   14.226   2.7587   25.319   5.0990   36.438   3.7854 -11.11905 6.350500 
1 1 1   27   10   26 o   13.242   3.9874   0.9519   1.3124   0.7619   2.5989   1.1459   2.6511   12.960   5.5680   13.524   5.7093 -0.5640173 7.974882 
1 1 1   27   10   27 o   31.325   2.8471   10.840   1.2551   9.3174   2.3962   12.515   2.6358   28.932   4.1411   33.719   3.9085 -4.787029 5.694259 
1 1 1   27   10   28 o   30.318   2.7176   10.026   1.1430   13.277   2.5375   7.3605   2.0797   34.900   3.6354   25.736   4.0406 9.163734 5.435279 
1 1 1   27   10   29 o   44.492   2.0775   21.185   1.3009   20.189   2.6972   22.112   2.5129   43.305   3.1142   45.679   2.7506 -2.374187 4.155016 
1 1 1   27   10   30 o   30.609   4.4188   12.712   1.6240   12.055   4.6756   13.062   2.4883   26.972   8.0564   34.246   3.6330 -7.274021 8.837647 
1 1 1   27   11    0 o   35.138   1.8573   12.404   0.9218   11.489   1.8002   13.363   1.8893   33.809   2.6623   36.467   2.5904 -2.658031 3.714536 
1 1 1   27   11    1 o   47.373   1.6063   22.653   1.0630   18.054   2.0736   27.491   2.1811   42.397   2.4454   52.349   2.0833 -9.951641 3.212499 
1 1 1   27   11    2 o   65.013   1.4732   42.406   1.3530   42.387   2.7802   42.424   2.6358   64.993   2.1388   65.033   2.0265 -0.3970337E-01 2.946369 
1 1 1   27   11    3 o   81.983   1.4598   67.453   1.6915   66.656   3.4345   68.226   3.3331   81.501   2.1070   82.466   2.0209 -0.9656296 2.919524 
1 1 1   27   11    4 o   81.734   1.3796   67.018   1.5939   67.160   3.1334   66.871   3.2440   81.826   1.9147   81.641   1.9868 0.1856232 2.759216 
1 1 1   27   11    5 o   46.318   1.5606   21.579   1.0190   22.419   1.9784   20.687   2.1012   47.259   2.0931   45.377   2.3153 1.882168 3.121209 
1 1 1   27   11    6 o   21.937   2.9561   5.2932   0.8296   3.6250   2.0152   6.4604   1.4100   18.546   5.2158   25.328   2.7836 -6.782145 5.912104 
1 1 1   27   11    7 o   99.822   1.5251  100.160   2.1504   93.963   4.2824  106.411   4.3192   96.706   2.2141  102.937   2.0980 -6.231155 3.050223 
1 1 1   27   11    8 o   51.666   1.6356   26.777   1.1849   27.703   2.5897   25.995   2.1842   52.468   2.4679   50.864   2.1471 1.604298 3.271147 
1 1 1   27   11    9 f   33.726   1.8816   11.403   0.8813   15.056   1.9384   8.3589   1.6159   38.666   2.5066   28.785   2.8068 9.881016 3.763138 
1 1 1   27   11   10 o   28.772   2.0873   8.3768   0.8463   9.2897   1.7080   7.4803   1.6773   30.342   2.8146   27.203   3.0830 3.139179 4.174551 
1 1 1   27   11   11 o   45.049   1.6613   20.333   1.0516   24.081   2.2610   17.074   1.9661   48.917   2.3111   41.181   2.3871 7.735970 3.322573 
1 1 1   27   11   12 o   83.751   1.3769   70.185   1.6222   76.017   3.5174   65.194   3.0106   86.949   2.0227   80.554   1.8687 6.394760 2.753772 
1 1 1   27   11   13 o   13.828   3.9305   0.8821   1.2093   1.8309   2.2641  -0.2058   2.5958   14.959   5.6054   12.697   5.5112 2.262479 7.860943 
1 1 1   27   11   14 o   35.901   2.4119   13.018   1.2149   14.890   2.6911   11.477   2.2149   38.213   3.5212   33.589   3.2971 4.624081 4.823842 
1 1 1   27   11   15 o   18.920   3.3396   3.6577   1.1031   6.5495   1.9354  -0.1751   2.5651   25.256   3.8315   12.585   5.4708 12.67066 6.679118 
1 1 1   27   11   16 o   92.893   1.6543   86.657   2.1378   81.715   3.8093   92.977   4.8722   89.988   2.1165   95.798   2.5429 -5.809814 3.308520 
1 1 1   27   11   17 o   24.512   2.5926   6.4464   0.8383   4.7923   1.7603   7.9503   1.6005   21.091   4.3218   27.933   2.8649 -6.841764 5.185181 
1 1 1   27   11   18 o   11.656   3.7070  -0.7782   1.2152  -1.1766   2.0521  -0.1997   2.9798   9.9939   4.5645   13.317   5.8422 -3.323542 7.413965 
1 1 1   27   11   19 o   34.979   1.9038   12.633   0.9236   10.810   1.9507   14.273   1.7541   32.467   3.0041   37.490   2.3394 -5.022583 3.807600 
1 1 1   27   11   20 o   18.901   3.6451   3.9887   1.0039   4.5926   2.0859   3.4283   1.9354   20.228   5.1429   17.575   5.1670 2.653807 7.290184 
1 1 1   27   11   21 o   41.142   1.9396   17.368   1.1280   17.532   2.2241   17.200   2.2886   41.359   2.6888   40.925   2.7961 0.4337234 3.879210 
1 1 1   27   11   22 o   69.693   1.8176   49.973   1.7783   52.390   3.3915   47.309   3.7386   71.602   2.3683   67.783   2.7578 3.818504 3.635124 
1 1 1   27   11   23 o   46.493   1.9346   22.314   1.2620   22.198   2.3531   22.447   2.7218   46.469   2.5320   46.516   2.9256 -0.4782104E-01 3.869128 
1 1 1   27   11   24 o   14.730   3.9897   1.3346   1.3389   3.4376   2.1688  -2.0582   3.4990   17.210   5.5485   12.250   5.7347 4.959578 7.979485 
1 1 1   27   11   25 o   61.245   1.9330   38.745   1.6593   42.132   3.6741   35.955   3.0259   63.535   2.8914   58.955   2.5663 4.579758 3.866019 
1 1 1   27   11   26 o   40.533   2.0864   17.317   1.1902   19.516   2.4146   15.179   2.3470   43.178   2.7961   37.887   3.0974 5.291401 4.172739 
1 1 1   27   11   27 o   18.685   4.1076   4.4611   1.2246   5.2715   2.3777   3.6004   2.5252   20.415   5.6401   16.954   5.9732 3.460234 8.215219 
1 1 1   27   11   28 f   15.234   4.1456   2.3122   1.3291   4.2086   2.7617   0.5530   2.5620   18.013   6.2563   12.455   5.4408 5.558234 8.291129 
1 1 1   27   11   29 o   16.707   4.2286   3.5745   1.2751   4.5650   2.7095   2.6941   2.4084   18.342   6.2056   15.071   5.7457 3.271164 8.457161 
1 1 1   27   11   30 o   25.898   3.9605   9.1221   1.3264   7.0533   3.5789   10.340   2.1074   21.220   7.1321   30.577   3.4461 -9.356857 7.920959 
1 1 1   27   12    0 f  124.805   1.6454  156.963   2.8835  146.995   6.0365  166.078   5.5204  120.960   2.4952  128.650   2.1455 -7.689964 3.290806 
1 1 1   27   12    1 o   48.383   1.5946   23.507   1.0905   22.515   2.1719   24.508   2.1903   47.354   2.2933   49.413   2.2164 -2.058743 3.189246 
1 1 1   27   12    2 o   37.352   1.9967   14.291   1.0170   9.5386   1.9630   19.400   2.1105   30.760   3.1908   43.944   2.4013 -13.18420 3.993461 
1 1 1   27   12    3 o   19.839   2.8872   4.1594   0.8078   2.1473   1.5636   6.3099   1.6712   14.676   4.7092   25.003   3.3419 -10.32779 5.774461 
1 1 1   27   12    4 o   36.167   1.8770   12.976   0.9308   14.466   2.2426   11.919   1.5913   37.890   2.9593   34.445   2.3099 3.445656 3.754083 
1 1 1   27   12    5 o   60.364   1.5333   36.664   1.3039   40.931   2.6388   32.496   2.5774   63.854   2.0663   56.873   2.2659 6.981388 3.066598 
1 1 1   27   12    6 o  119.468   1.7650  143.483   2.9792  140.123   5.7784  147.060   6.1501  118.039   2.4477  120.898   2.5435 -2.859116 3.529964 
1 1 1   27   12    7 o   23.519   2.7235   5.7799   0.8665   6.8260   1.6896   4.6787   1.7787   25.988   3.2507   21.050   4.3708 4.938133 5.447090 
1 1 1   27   12    8 o  101.766   1.5729  104.102   2.2571  104.565   4.7278  103.680   4.3192  101.959   2.3185  101.574   2.1262 0.3852539 3.145777 
1 1 1   27   12    9 o   43.536   1.9096   19.530   1.1227   16.478   2.5498   21.931   2.0060   40.364   3.1584   46.708   2.1474 -6.343452 3.819286 
1 1 1   27   12   10 o   16.128   3.4910   2.6383   0.8590   3.3085   1.9692   2.1197   1.5237   17.744   5.2103   14.512   4.6478 3.232321 6.982091 
1 1 1   27   12   11 o   67.184   1.5951   45.372   1.4952   46.022   3.3178   44.839   2.7218   67.582   2.4546   66.787   2.0377 0.7954712 3.190178 
1 1 1   27   12   12 o   31.553   2.3860   10.245   1.0241   9.2283   2.3439   11.035   1.8186   30.061   3.8986   33.044   2.7518 -2.983231 4.771954 
1 1 1   27   12   13 o   54.691   1.5924   29.986   1.2242   32.612   2.6696   27.762   2.2610   56.874   2.3469   52.508   2.1530 4.365871 3.184881 
1 1 1   27   12   14 o   57.813   1.4158   33.723   1.1535   37.002   2.3101   30.453   2.3040   60.645   1.9046   54.982   2.0952 5.663330 2.831561 
1 1 1   27   12   15 o   22.514   3.5183   5.6147   1.1439   2.9460   2.4207   8.0056   2.1688   17.128   5.8656   27.899   3.8869 -10.77162 7.036582 
1 1 1   27   12   16 f   16.020   3.9904   2.4472   1.1458   1.6712   2.3808   3.1672   2.2088   14.714   5.6857   17.327   5.6006 -2.612785 7.980874 
1 1 1   27   12   17 o   34.795   2.4018   12.355   1.1724   10.196   2.1658   14.902   2.5559   31.492   3.4386   38.098   3.3544 -6.605797 4.803689 
1 1 1   27   12   18 o   32.383   1.9778   10.728   0.8990   8.9272   1.7388   12.657   1.8616   29.527   2.9443   35.238   2.6415 -5.711170 3.955579 
1 1 1   27   12   19 o   29.309   3.0596   9.0568   1.2662   8.9794   2.6051   9.1300   2.4637   29.136   4.4705   29.481   4.1785 -0.3450871 6.119246 
1 1 1   27   12   20 o   88.225   1.5223   78.511   1.8876   87.546   4.1288   70.902   3.4775   92.828   2.2239   83.621   2.0793 9.206161 3.044539 
1 1 1   27   12   21 o   22.665   3.4493   5.6451   1.0575   7.0011   2.4484   4.6141   1.8616   24.982   5.0768   20.348   4.6707 4.634300 6.898530 
1 1 1   27   12   22 o   15.828   3.8762   2.3158   1.1469   3.6127   1.7172  -0.2918   3.4529   17.884   4.7283   13.771   6.1434 4.113293 7.752302 
1 1 1   27   12   23 o   13.397   3.8990   0.5644   1.2686   2.7771   2.6880  -1.4131   2.4023   16.320   6.1092   10.475   4.8462 5.844293 7.797964 
1 1 1   27   12   24 o   16.465   3.5304   3.0782   0.9267   2.1289   1.9569   3.9322   1.7603   14.404   5.2397   18.526   4.7330 -4.121796 7.060807 
1 1 1   27   12   25 o   34.332   2.1849   12.371   1.0582   13.363   2.2395   11.483   2.0060   35.602   3.1451   33.062   3.0337 2.540024 4.369810 
1 1 1   27   12   26 o   31.714   2.5413   10.513   1.0995   13.397   2.7525   8.5954   1.8309   34.993   3.9330   28.435   3.2194 6.557402 5.082605 
1 1 1   27   12   27 o   36.997   2.3496   14.604   1.0980   15.412   3.0259   14.143   1.7234   37.103   4.0777   36.891   2.3358 0.2120476 4.699296 
1 1 1   27   12   28 o   26.253   2.6035   7.5573   0.9649   7.1393   1.8463   8.0148   2.0214   25.536   3.6150   26.969   3.7475 -1.433451 5.206975 
1 1 1   27   12   29 o   11.493   3.7421  -0.2034   1.2023  -0.0645   1.7695  -0.4977   3.7509   9.9610   4.4231   13.025   6.0373 -3.064379 7.484140 
1 1 1   27   13    0 o   37.747   1.9098   14.330   1.0183   14.309   1.9814   14.352   2.0951   37.725   2.6262   37.770   2.7735 -0.4480362E-01 3.819598 
1 1 1   27   13    1 o  105.856   1.5954  112.542   2.3877  110.036   4.7892  115.034   4.7616  104.675   2.2877  107.038   2.2243 -2.363358 3.190735 
1 1 1   27   13    2 o   12.150   3.4991   0.6175   0.9272   0.5130   1.6282   0.7557   2.1535   11.264   4.5862   13.036   5.2861 -1.771784 6.998286 
1 1 1   27   13    3 o   63.159   1.4230   39.997   1.2692   41.146   2.6388   38.931   2.4453   64.027   2.0607   62.290   1.9628 1.736443 2.845934 
1 1 1   27   13    4 o  131.009   1.7175  172.674   3.1747  169.153   6.5587  175.976   6.1532  129.685   2.5287  132.333   2.3249 -2.648376 3.435035 
1 1 1   27   13    5 o   13.075   3.4661   1.3224   0.8574   1.4285   1.8985   1.2349   1.5636   13.628   5.1278   12.521   4.6650 1.107420 6.932268 
1 1 1   27   13    6 o   35.299   1.9182   12.236   0.9291   14.954   2.2764   10.362   1.5698   38.504   2.9560   32.095   2.4456 6.409649 3.836478 
1 1 1   27   13    7 o   94.420   1.5849   89.505   2.1122   86.262   4.0397   93.060   4.4267   92.643   2.1802   96.197   2.3009 -3.553864 3.169773 
1 1 1   27   13    8 o   33.594   2.1952   11.460   1.0143   11.016   2.3132   11.806   1.8063   32.962   3.5089   34.225   2.6389 -1.262863 4.390464 
1 1 1   27   13    9 o   58.877   1.4727   34.945   1.2209   37.948   2.4084   31.857   2.4760   61.468   1.9591   56.286   2.1995 5.181335 2.945498 
1 1 1   27   13   10 o   65.308   1.4936   43.309   1.3562   38.077   2.8815   47.960   2.5620   61.505   2.3425   69.111   1.8536 -7.606140 2.987174 
1 1 1   27   13   11 o   10.180   3.1895  -0.7240   0.9329  -1.7633   2.0736   0.1260   1.6957   9.6082   4.4670   10.752   4.5538 -1.143911 6.379009 
1 1 1   27   13   12 o   73.974   1.4882   55.084   1.5559   52.405   3.0904   57.800   3.1334   72.154   2.1416   75.793   2.0671 -3.639687 2.976431 
1 1 1   27   13   13 o   40.265   1.9271   16.376   1.0925   16.838   2.3286   15.968   2.0582   40.776   2.8553   39.753   2.5888 1.022255 3.854177 
1 1 1   27   13   14 o   30.926   2.2297   9.3038   0.9242   12.279   2.4422   7.4926   1.4868   34.660   3.5231   27.192   2.7340 7.467754 4.459498 
1 1 1   27   13   15 o   73.926   1.4736   55.088   1.5368   55.778   3.2164   54.457   2.9430   74.345   2.1632   73.507   2.0018 0.8376465 2.947293 
1 1 1   27   13   16 o   48.052   1.7860   23.468   1.2100   22.002   2.4637   24.883   2.3777   46.540   2.6469   49.563   2.3987 -3.022747 3.572072 
1 1 1   27   13   17 o   64.472   1.8075   42.247   1.6473   40.471   3.2686   44.052   3.3208   63.091   2.5904   65.852   2.5214 -2.761292 3.614918 
1 1 1   27   13   18 o   11.263   3.4762  -0.3171   1.0659   0.5253   2.1535  -1.1428   2.1105   12.349   5.1759   10.177   4.6418 2.171247 6.952451 
1 1 1   27   13   19 o   32.245   2.0396   10.662   0.9293   10.088   1.8493   11.240   1.8678   31.356   2.9489   33.135   2.8185 -1.778337 4.079193 
1 1 1   27   13   20 o   62.063   1.8553   39.471   1.5966   38.735   3.5758   40.065   2.8846   61.378   2.9129   62.749   2.2985 -1.370392 3.710582 
1 1 1   27   13   21 o   32.973   2.2798   11.404   1.0223   12.131   1.8094   10.460   2.3501   34.396   2.6302   31.549   3.7245 2.846958 4.559572 
1 1 1   27   13   22 o   45.562   2.1315   21.530   1.3708   23.636   2.8385   19.562   2.6511   47.738   2.9730   43.386   3.0553 4.351574 4.263058 
1 1 1   27   13   23 o   22.973   3.3058   5.9672   1.0346   5.7723   1.9784   6.1809   2.1688   22.653   4.5268   23.293   4.8187 -0.6405506 6.611505 
1 1 1   27   13   24 o   18.953   3.8308   4.2230   1.0832   3.6618   2.1228   4.8077   2.2118   17.704   5.4571   20.202   5.3777 -2.498188 7.661555 
1 1 1   27   13   25 o   36.068   2.7576   14.190   1.3966   15.618   2.7494   12.715   2.8385   38.129   3.6054   34.006   4.1735 4.123005 5.515213 
1 1 1   27   13   26 o   56.715   1.9677   33.861   1.5666   38.010   3.1119   29.654   3.1549   60.416   2.5754   53.013   2.9756 7.403576 3.935372 
1 1 1   27   13   27 f   17.255   3.9336   3.7059   1.1059   2.8662   2.1320   4.6111   2.2979   15.475   5.4848   19.036   5.6401 -3.561408 7.867259 
1 1 1   27   13   28 o   20.463   3.7797   5.4622   1.1853   3.3147   2.7402   7.0994   2.0890   16.273   6.1507   24.652   4.3948 -8.379242 7.559424 
1 1 1   27   13   29 o   27.595   3.8541   10.410   1.3311   6.3590   3.5021   12.893   2.1473   20.612   7.0551   34.579   3.1050 -13.96690 7.708147 
1 1 1   27   14    0 o   86.448   1.5978   75.057   1.9529   72.662   3.8799   77.485   3.9322   85.055   2.2808   87.840   2.2382 -2.784592 3.195611 
1 1 1   27   14    1 o   80.537   1.4040   65.089   1.5990   65.977   3.1887   64.196   3.2072   81.091   1.9661   79.984   2.0049 1.107742 2.808076 
1 1 1   27   14    2 o   61.263   1.5070   37.755   1.2948   36.655   2.7679   38.723   2.4330   60.403   2.2912   62.122   1.9583 -1.718781 3.013992 
1 1 1   27   14    3 o   63.034   1.3812   39.862   1.2304   39.472   2.4023   40.271   2.5221   62.722   1.9150   63.345   1.9908 -0.6229286 2.762331 
1 1 1   27   14    4 o   37.109   1.7724   13.846   0.9291   13.621   1.8002   14.085   1.9200   36.803   2.4457   37.414   2.5659 -0.6108704 3.544719 
1 1 1   27   14    5 o   41.073   1.9046   17.169   1.0778   22.653   2.2518   12.134   2.0675   47.463   2.3721   34.682   2.9805 12.78075 3.809282 
1 1 1   27   14    6 o   82.968   1.3723   69.140   1.6079   68.094   3.2993   70.134   3.1365   82.346   2.0033   83.591   1.8761 -1.245857 2.744652 
1 1 1   27   14    7 o   39.099   1.8770   15.414   1.0367   16.408   2.0920   14.438   2.0552   40.355   2.5920   37.842   2.7154 2.512718 3.753957 
1 1 1   27   14    8 o   62.050   1.4296   38.649   1.2510   43.309   2.5958   34.314   2.4146   65.663   1.9766   58.436   2.0660 7.227173 2.859277 
1 1 1   27   14    9 o  118.080   1.5760  140.202   2.6105  140.710   5.6402  139.764   4.8599  118.230   2.3853  117.930   2.0605 0.2996216 3.151999 
1 1 1   27   14   10 o   41.516   1.7917   17.470   1.0071   16.819   2.3931   17.944   1.7388   40.787   2.9336   42.245   2.0579 -1.458336 3.583463 
1 1 1   27   14   11 o   82.802   1.4821   69.219   1.7193   65.753   3.6618   72.287   3.2410   80.799   2.2660   84.806   1.9108 -4.006912 2.964118 
1 1 1   27   14   12 o   35.137   1.9897   12.471   0.9785   9.9072   1.8432   15.372   2.0859   31.274   2.9468   39.000   2.6742 -7.726250 3.979339 
1 1 1   27   14   13 o   48.263   1.6838   23.508   1.1286   30.671   2.4299   17.295   2.1074   55.160   2.2026   41.366   2.5473 13.79408 3.367505 
1 1 1   27   14   14 o   63.575   1.5938   40.790   1.4259   40.990   3.0290   40.612   2.6941   63.689   2.3780   63.462   2.1227 0.2269707 3.187540 
1 1 1   27   14   15 o   38.318   2.3075   15.142   1.2036   21.341   2.5897   9.7597   2.2487   45.818   2.8261   30.817   3.6484 15.00060 4.614964 
1 1 1   27   14   16 o   52.146   1.7726   27.603   1.2905   27.436   2.8355   27.743   2.3685   51.931   2.7300   52.361   2.2617 -0.4300537 3.545174 
1 1 1   27   14   17 o   35.820   2.2153   13.129   1.1191   12.236   2.1166   14.131   2.3747   34.551   3.0631   37.089   3.2013 -2.538055 4.430662 
1 1 1   27   14   18 o   33.284   2.6100   11.479   1.2199   11.901   2.6450   11.118   2.2641   33.773   3.9158   32.795   3.4518 0.9781494 5.220045 
1 1 1   27   14   19 o   26.953   3.3836   7.9164   1.2528   6.5464   2.4515   9.3481   2.5620   24.180   5.2177   29.726   4.3095 -5.545519 6.767277 
1 1 1   27   14   20 o   45.434   1.9266   21.187   1.2275   25.332   2.5590   17.366   2.3593   49.771   2.5707   41.097   2.8704 8.673740 3.853274 
1 1 1   27   14   21 o   39.907   2.1429   16.634   1.1645   15.437   2.6819   17.553   2.0582   38.404   3.4917   41.410   2.4852 -3.006332 4.285764 
1 1 1   27   14   22 o   8.2230   2.7980  -2.0162   0.8486  -2.2979   1.3916  -1.5759   2.1750   6.6872   3.2553   9.7589   4.5517 -3.071720 5.595950 
1 1 1   27   14   23 o   30.329   2.4326   9.5162   1.0230   12.377   2.4023   7.3943   1.7818   34.178   3.5143   26.480   3.3644 7.698748 4.865153 
1 1 1   27   14   24 o   14.924   3.7622   2.3753   1.0053   2.0797   2.2026   2.6235   1.8493   14.528   5.5076   15.319   5.1268 -0.7914572 7.524471 
1 1 1   27   14   25 o   21.937   3.2334   5.5145   0.9682   4.6172   1.8002   6.5587   2.0951   19.952   4.6020   23.922   4.5432 -3.970501 6.466784 
1 1 1   27   14   26 o   31.183   2.9163   11.128   1.1798   8.7245   2.5958   13.130   2.1627   27.194   4.9564   35.172   3.0745 -7.977463 5.832524 
1 1 1   27   14   27 o   13.416   3.8879   0.8020   1.3007  -1.6466   2.5620   3.3270   2.6419   10.327   4.8474   16.505   6.0798 -6.177700 7.775729 
1 1 1   27   14   28 o   10.560   3.3680  -0.3375   0.8808  -1.4162   1.3087   1.8831   2.6941   7.0318   3.3568   14.089   5.8399 -7.057106 6.735941 
1 1 1   27   14   29 f   17.989   5.1326   4.6552   1.9051   5.7846   5.2347   4.0090   2.9952   18.846   7.9924   17.132   6.4418 1.713726 10.26524 
1 1 1   27   15    0 o   25.628   2.3673   6.6291   0.8566   6.5065   1.6497   6.7615   1.7818   25.389   3.2487   25.867   3.4441 -0.4778481 4.734535 
1 1 1   27   15    1 f   71.416   1.4344   51.171   1.4468   50.485   2.7986   51.904   2.9952   70.929   1.9728   71.904   2.0828 -0.9756699 2.868791 
1 1 1   27   15    2 o   59.353   1.5477   35.320   1.2963   33.703   2.4699   37.107   2.7279   57.933   2.1317   60.774   2.2443 -2.841301 3.095328 
1 1 1   27   15    3 o   47.535   1.6693   22.696   1.1063   22.914   2.4576   22.518   2.0122   47.718   2.5751   47.351   2.1247 0.3669319 3.338520 
1 1 1   27   15    4 o   15.613   3.3350   2.3688   0.8192   3.7847   1.8678   1.2626   1.4592   18.879   4.9037   12.347   4.5213 6.531679 6.669964 
1 1 1   27   15    5 o   83.095   1.3885   68.762   1.6146   76.336   3.6188   62.660   2.9153   87.174   2.0756   79.017   1.8448 8.156837 2.776937 
1 1 1   27   15    6 o   61.151   1.5483   37.597   1.3314   37.543   2.8355   37.644   2.5098   61.090   2.3207   61.212   2.0501 -0.1224098 3.096558 
1 1 1   27   15    7 o   33.363   1.9587   11.129   0.9062   14.908   2.0244   8.0671   1.6404   38.460   2.6319   28.267   2.9017 10.19259 3.917490 
1 1 1   27   15    8 o   26.083   2.2816   6.8027   0.8242   7.5971   1.9261   6.2085   1.4408   27.368   3.5189   24.797   2.9052 2.571674 4.563190 
1 1 1   27   15    9 o  100.740   1.4393  102.150   2.0408   99.253   4.2793  104.792   3.9014   99.342   2.1538  102.138   1.9099 -2.796440 2.878648 
1 1 1   27   15   10 o   86.628   1.3887   75.445   1.6988   75.187   3.5021   75.688   3.2993   86.470   2.0250   86.786   1.9008 -0.3160858 2.777400 
1 1 1   27   15   11 o   20.080   3.3896   4.3227   0.9553   5.2654   1.9692   3.4345   1.8555   22.226   4.5864   17.935   4.9921 4.290558 6.779154 
1 1 1   27   15   12 o   41.840   2.0618   17.913   1.2019   21.215   2.3869   14.564   2.4207   45.818   2.6048   37.862   3.1968 7.955589 4.123650 
1 1 1   27   15   13 o   16.460   3.9008   2.7247   1.0621   2.9522   2.3316   2.5344   1.9507   17.084   5.7567   15.837   5.2655 1.246516 7.801597 
1 1 1   27   15   14 o   46.190   1.9166   21.367   1.1705   22.963   3.0290   20.361   1.9077   47.453   3.1916   44.927   2.1231 2.525772 3.833237 
1 1 1   27   15   15 o   71.109   1.5453   51.176   1.5467   58.236   3.1642   44.424   3.0259   75.948   2.0831   66.270   2.2830 9.678322 3.090569 
1 1 1   27   15   16 o   58.479   1.4880   34.574   1.2294   36.790   2.4883   32.410   2.4299   60.345   2.0618   56.614   2.1461 3.730595 2.975971 
1 1 1   27   15   17 o   72.875   1.5040   53.818   1.5483   51.054   3.1027   56.571   3.0904   70.981   2.1856   74.770   2.0666 -3.789070 3.007956 
1 1 1   27   15   18 o   32.181   2.6073   10.802   1.1793   9.9840   2.4330   11.572   2.2886   30.908   3.9359   33.453   3.4207 -2.544777 5.214628 
1 1 1   27   15   19 o   23.575   3.3235   6.1684   1.0772   4.6080   2.2241   7.6339   2.0890   20.168   5.4036   26.983   3.8709 -6.815302 6.646976 
1 1 1   27   15   20 o   51.958   2.0222   27.736   1.4825   28.864   3.1181   26.714   2.8262   52.919   2.9461   50.997   2.7710 1.921661 4.044450 
1 1 1   27   15   21 o   26.462   3.0767   7.6504   1.1170   8.3835   2.1903   6.8874   2.2794   28.109   3.8962   24.815   4.7628 3.293736 6.153386 
1 1 1   27   15   22 o   12.149   3.4074   0.7100   0.9540  -1.0291   2.2979   1.9446   1.6312   10.589   4.8338   13.708   4.8037 -3.118955 6.814775 
1 1 1   27   15   23 o   15.024   4.1592   2.0881   1.2768   2.4238   2.7494   1.7971   2.3839   15.726   6.1031   14.323   5.6523 1.402537 8.318454 
1 1 1   27   15   24 o   15.566   3.9576   2.6650   1.1140   2.9000   2.1105   2.4023   2.3593   15.952   5.4759   15.179   5.7153 0.7726316 7.915205 
1 1 1   27   15   25 o   38.129   2.6566   15.817   1.4129   15.120   3.0536   16.417   2.6296   37.042   4.1217   39.216   3.3527 -2.174068 5.313148 
1 1 1   27   15   26 o   18.511   4.1361   4.3780   1.2108   4.4728   2.2180   4.2639   2.6665   18.876   5.5255   18.146   6.1562 0.7299957 8.272261 
1 1 1   27   15   27 o   38.933   2.4339   16.399   1.3393   16.027   2.7034   16.764   2.6542   38.430   3.5172   39.435   3.3653 -1.005070 4.867846 
1 1 1   27   15   28 o   20.426   3.3486   5.3078   1.0458   2.4330   2.3716   7.5755   1.8708   14.616   5.6692   26.235   3.5656 -11.61867 6.697209 
1 1 1   27   15   29 o   17.713   5.2033   4.3469   1.9554   8.4664   5.3606   1.9814   3.0781   21.114   8.4304   14.312   6.1012 6.802161 10.40655 
1 1 1   27   16    0 o   67.565   1.3923   46.004   1.3166   43.343   2.8078   48.353   2.4791   65.696   2.1370   69.434   1.7852 -3.737732 2.784540 
1 1 1   27   16    1 o   55.305   1.4131   30.678   1.1043   32.643   2.2733   28.821   2.1473   57.027   1.9932   53.584   2.0037 3.443047 2.826227 
1 1 1   27   16    2 o   64.633   1.4130   41.653   1.2767   45.195   2.8631   38.802   2.3040   67.079   2.1341   62.188   1.8525 4.891003 2.825976 
1 1 1   27   16    3 o   96.704   1.4318   94.108   1.9521   86.861   3.9414  101.219   3.8676   92.988   2.1193  100.420   1.9257 -7.431503 2.863545 
1 1 1   27   16    4 f   48.552   1.6740   23.268   1.1230   27.513   2.6757   20.198   1.9354   52.271   2.5594   44.832   2.1585 7.439354 3.348091 
1 1 1   27   16    5 o   77.040   1.3973   59.283   1.5019   63.050   3.3792   56.270   2.7034   79.203   2.1332   74.878   1.8052 4.325966 2.794532 
1 1 1   27   16    6 o   39.383   1.9672   15.256   1.0692   20.770   2.5405   11.250   1.8463   45.371   2.7997   33.395   2.7643 11.97620 3.934409 
1 1 1   27   16    7 o   28.280   2.4713   8.3962   0.9055   6.8352   2.2057   9.4833   1.5360   25.876   4.2620   30.685   2.5029 -4.808847 4.942608 
1 1 1   27   16    8 o   94.244   1.4330   89.293   1.9084   84.606   3.7939   94.037   3.8400   91.745   2.0677   96.743   1.9846 -4.997894 2.866008 
1 1 1   27   16    9 o   98.006   1.4814   95.429   2.0177  107.959   4.6725   85.905   3.5512  103.554   2.2561   92.459   1.9204 11.09501 2.962762 
1 1 1   27   16   10 o   53.818   1.6906   29.291   1.2694   28.176   2.7648   30.238   2.3470   52.825   2.6169   54.811   2.1410 -1.985535 3.381167 
1 1 1   27   16   11 o   18.161   3.4500   3.5361   0.8875   3.0136   2.2364   3.8799   1.4715   17.191   5.6379   19.130   3.9781 -1.938213 6.900073 
1 1 1   27   16   12 f   58.940   1.6011   35.176   1.3246   29.765   2.6143   40.735   2.6849   54.293   2.4076   63.586   2.1113 -9.292877 3.202139 
1 1 1   27   16   13 o   53.187   1.5939   28.499   1.1955   31.906   2.5068   25.393   2.2856   56.225   2.2292   50.149   2.2788 6.075863 3.187835 
1 1 1   27   16   14 o  104.513   1.5993  110.418   2.3519  109.842   4.9828  110.933   4.4544  104.190   2.3912  104.836   2.1245 -0.6453018 3.198617 
1 1 1   27   16   15 o   45.285   1.9138   20.848   1.2253   21.525   2.4975   20.195   2.4054   46.005   2.7144   44.565   2.6987 1.439804 3.827672 
1 1 1   27   16   16 o   61.959   1.6915   39.101   1.4722   36.468   3.0659   41.533   2.8324   59.878   2.5601   64.039   2.2115 -4.160519 3.382969 
1 1 1   27   16   17 o   32.719   2.1084   11.179   0.9310   9.6584   2.1320   12.359   1.6527   30.559   3.4883   34.880   2.3692 -4.321577 4.216782 
1 1 1   27   16   18 o   53.572   1.7719   29.125   1.3350   27.199   2.4760   31.377   2.8969   51.703   2.3945   55.441   2.6126 -3.738358 3.543889 
1 1 1   27   16   19 o   13.785   3.7825   1.2075   1.1281   2.7156   2.2333  -0.3318   2.2794   16.120   5.6234   11.451   5.0604 4.669265 7.565058 
1 1 1   27   16   20 o   30.090   2.6807   9.5067   1.1335   7.9626   2.1412   11.244   2.4084   27.458   3.8990   32.723   3.6801 -5.265171 5.361475 
1 1 1   27   16   21 o   14.904   4.0262   1.9895   1.1863   3.0198   2.6143   1.1336   2.1719   16.757   6.0600   13.050   5.3025 3.706672 8.052365 
1 1 1   27   16   22 o   12.444   3.7564   0.0819   1.2309   1.5299   2.0122  -2.1995   3.1703   13.354   5.2132   11.533   5.4097 1.820707 7.512803 
1 1 1   27   16   23 o   16.161   4.4278   2.1087   1.5850   4.1656   2.8508  -0.4669   3.5697   18.691   6.3654   13.630   6.1565 5.061706 8.855542 
1 1 1   27   16   24 o   12.656   3.9807   0.0210   1.4267   0.3103   2.6388  -0.3195   3.1058   12.561   5.5043   12.751   5.7521 -0.1900177 7.961351 
1 1 1   27   16   25 o   28.832   2.7003   9.0528   1.0878   9.0962   2.3808   9.0163   2.0029   28.680   4.1506   28.983   3.4554 -0.3027287 5.400665 
1 1 1   27   16   26 o   28.799   3.3112   10.064   1.1827   7.5663   2.8262   11.861   2.0337   24.261   5.8781   33.338   3.0500 -9.077702 6.622338 
1 1 1   27   16   27 o   39.680   2.5702   17.240   1.4357   17.913   3.0659   16.647   2.7003   40.234   3.8100   39.127   3.4507 1.107353 5.140390 
1 1 1   27   16   28 o   21.435   4.0040   5.9956   1.2362   6.3867   2.3163   5.5480   2.6511   22.603   5.2245   20.268   6.0691 2.335579 8.008082 
1 1 1   27   17    0 o   25.054   2.5175   6.3353   0.8884   5.9627   1.6650   6.7615   1.9046   24.278   3.4290   25.830   3.6868 -1.551893 5.034968 
1 1 1   27   17    1 o   79.331   1.5244   63.228   1.7093   60.140   3.3761   66.395   3.4621   77.365   2.1820   81.297   2.1293 -3.932724 3.048754 
1 1 1   27   17    2 o   46.545   1.6070   21.802   1.0539   19.200   2.0613   24.524   2.1565   43.691   2.3590   49.399   2.1828 -5.707699 3.213909 
1 1 1   27   17    3 o   86.445   1.3881   74.950   1.6952   70.948   3.2747   79.245   3.5144   84.058   1.9479   88.832   1.9781 -4.773796 2.776198 
1 1 1   27   17    4 o   83.703   1.4403   69.806   1.6797   76.281   3.8246   64.736   2.9952   87.103   2.1955   80.302   1.8650 6.801247 2.880645 
1 1 1   27   17    5 o   39.725   1.8841   15.832   1.0464   16.785   2.3316   15.056   1.8985   40.780   2.8588   38.669   2.4548 2.111092 3.768121 
1 1 1   27   17    6 o   88.755   1.4861   79.054   1.8608   82.151   3.9168   76.250   3.5451   90.394   2.1665   87.115   2.0347 3.279694 2.972179 
1 1 1   27   17    7 o   57.965   1.5326   33.503   1.2435   37.402   2.7863   30.361   2.2456   60.966   2.2851   54.963   2.0429 6.003166 3.065133 
1 1 1   27   17    8 f   16.366   3.5513   2.7386   0.8707   2.8109   2.1934   2.6911   1.4438   16.780   5.5834   15.951   4.3899 0.8292999 7.102517 
1 1 1   27   17    9 o   76.081   1.5066   58.163   1.6056   59.363   3.5113   57.151   2.9583   76.767   2.2870   75.395   1.9619 1.371239 3.013185 
1 1 1   27   17   10 o   15.936   3.6324   2.4727   0.9522   3.7018   2.0828   1.4377   1.7541   18.604   5.3253   13.268   4.9414 5.336165 7.264712 
1 1 1   27   17   11 o   20.390   3.1924   4.4464   0.9162   3.3608   1.9292   5.4282   1.7449   17.746   5.1401   23.034   3.7876 -5.288578 6.384879 
1 1 1   27   17   12 o   58.447   1.5932   34.318   1.2882   35.780   2.9676   33.196   2.2764   59.482   2.4945   57.412   1.9825 2.069885 3.186321 
1 1 1   27   17   13 o   45.369   1.8288   20.627   1.1611   24.008   2.6143   17.925   2.0890   48.654   2.6866   42.084   2.4819 6.569771 3.657512 
1 1 1   27   17   14 o   15.848   4.2001   1.9723   1.3345   3.1887   2.3685   0.4024   3.0566   17.459   5.8020   14.236   6.0746 3.222986 8.400267 
1 1 1   27   17   15 o   41.291   2.0829   17.325   1.2111   19.347   2.6081   15.572   2.2610   43.515   2.9968   39.067   2.8937 4.447895 4.165856 
1 1 1   27   17   16 o   59.622   1.6651   36.071   1.3958   42.246   2.9215   30.422   2.6726   64.540   2.2633   54.705   2.4428 9.834835 3.330131 
1 1 1   27   17   17 o   18.204   3.8021   3.6013   0.9995   3.8369   2.6204   3.4560   1.6159   18.671   6.1028   17.738   4.5366 0.9330559 7.604232 
1 1 1   27   17   18 o   45.623   1.9334   21.540   1.2146   19.363   2.6849   23.338   2.2180   43.344   3.0972   47.901   2.3152 -4.556812 3.866858 
1 1 1   27   17   19 o   29.183   2.5466   8.8837   1.0490   8.3804   2.0029   9.4372   2.2026   28.341   3.5337   30.026   3.6678 -1.685560 5.093153 
1 1 1   27   17   20 o   37.894   2.4622   15.037   1.3109   15.050   2.8017   15.025   2.4637   37.795   3.7063   37.992   3.2425 -0.1963043 4.924489 
1 1 1   27   17   21 o   19.310   3.6735   4.3093   1.0217   4.3837   1.8831   4.2209   2.2333   19.607   4.8279   19.013   5.5379 0.5938416 7.346961 
1 1 1   27   17   22 f   23.827   3.8961   6.6989   1.2891   7.6370   2.6819   5.8307   2.4822   25.527   5.4171   22.126   5.6011 3.400677 7.792120 
1 1 1   27   17   23 f   11.737   3.7387   0.1524   0.9442   0.1782   1.2657   0.0768   3.7171   9.2098   3.9188   14.264   6.3684 -5.054106 7.477500 
1 1 1   27   17   24 o   34.139   2.2619   12.239   1.0724   13.480   2.4699   11.287   1.8954   35.476   3.4810   32.802   2.8892 2.674023 4.523822 
1 1 1   27   17   25 o   11.583   3.4970  -0.6605   1.1514  -3.4990   2.2272   2.3777   2.3839   8.2792   4.0467   14.886   5.7044 -6.607228 6.994028 
1 1 1   27   17   26 o   18.243   3.9671   4.1750   1.1280   3.4191   2.1412   5.0166   2.3839   16.641   5.5166   19.846   5.7025 -3.204456 7.934196 
1 1 1   27   17   27 o   34.478   2.7149   13.289   1.3149   14.383   2.5713   12.144   2.6911   36.191   3.5524   32.765   4.1066 3.425476 5.429875 
1 1 1   27   17   28 o   14.368   4.5147   0.8645   1.3929   6.5219   4.8906  -1.3885   1.9476   19.782   7.9891   8.9534   4.2079 10.82890 9.029489 
1 1 1   27   18    0 f   24.612   2.3808   6.1620   0.8217   5.2285   1.6374   7.1025   1.6497   22.710   3.6050   26.515   3.1108 -3.804682 4.761619 
1 1 1   27   18    1 o   37.307   1.8798   13.906   0.9831   16.816   2.1658   11.486   1.8002   40.852   2.6507   33.761   2.6661 7.090652 3.759562 
1 1 1   27   18    2 o   38.205   1.7555   14.703   0.9477   15.452   1.9016   13.959   1.8893   39.181   2.4267   37.229   2.5374 1.952236 3.510988 
1 1 1   27   18    3 o   84.784   1.5862   71.245   1.8722   83.491   4.3284   61.910   3.2993   91.082   2.3761   78.486   2.1019 12.59542 3.172351 
1 1 1   27   18    4 f   19.195   2.7600   3.7158   0.6774   4.6971   1.8309   3.1396   1.0752   21.044   4.4834   17.345   3.2200 3.698233 5.519924 
1 1 1   27   18    5 o   53.327   1.5097   28.267   1.1268   34.302   2.5221   23.393   2.0367   58.411   2.1589   48.243   2.1109 10.16835 3.019418 
1 1 1   27   18    6 o   48.844   1.6473   24.073   1.1317   27.458   2.3009   20.797   2.2272   52.248   2.2019   45.440   2.4507 6.807449 3.294616 
1 1 1   27   18    7 o   18.006   3.0427   3.4358   0.7609   3.6895   1.6527   3.2195   1.4100   18.601   4.4877   17.412   4.1102 1.189476 6.085501 
1 1 1   27   18    8 o   97.400   1.3892   95.026   1.9050  102.024   4.1011   88.956   3.5574  100.717   2.0360   94.083   1.8906 6.634193 2.778373 
1 1 1   27   18    9 o   12.337   2.8436   0.8080   0.7457  -1.6896   1.6589   2.8477   1.3548   8.3165   3.9031   16.357   4.1364 -8.040566 5.687135 
1 1 1   27   18   10 o   61.506   1.5634   38.126   1.3583   40.891   2.7587   35.445   2.6757   63.713   2.1649   59.300   2.2561 4.413380 3.126790 
1 1 1   27   18   11 o   42.989   1.9813   18.644   1.1792   19.510   2.7126   17.977   2.0859   43.804   3.0963   42.174   2.4729 1.629688 3.962608 
1 1 1   27   18   12 o   41.446   1.9831   17.239   1.1460   19.566   2.6204   15.431   2.0367   43.862   2.9871   39.030   2.6092 4.832230 3.966214 
1 1 1   27   18   13 o   26.048   2.9349   6.9777   1.0406   9.0010   2.4269   5.4589   1.8217   29.476   4.1167   22.621   4.1841 6.855242 5.869768 
1 1 1   27   18   14 o   77.511   1.5218   60.353   1.6471   64.853   3.7018   56.746   2.9676   80.034   2.3126   74.988   1.9787 5.045486 3.043572 
1 1 1   27   18   15 o   27.970   2.8663   8.1681   1.1309   7.9780   2.3347   8.3466   2.1934   27.603   4.2291   28.337   3.8702 -0.7342300 5.732629 
1 1 1   27   18   16 o   38.027   2.3150   14.834   1.2382   15.993   2.6849   13.842   2.2979   39.351   3.4115   36.702   3.1304 2.648930 4.630065 
1 1 1   27   18   17 o   66.264   1.6464   45.264   1.4898   40.040   3.3515   49.444   2.6819   62.601   2.6769   69.927   1.9176 -7.326584 3.292886 
1 1 1   27   18   18 f   39.881   2.0355   16.307   1.1351   16.764   2.5037   15.928   2.0767   40.303   3.1061   39.459   2.6314 0.8438148 4.070922 
1 1 1   27   18   19 o   11.689   3.7464  -1.0014   1.3250  -0.0829   2.2548  -2.3101   3.2133   11.645   5.0955   11.734   5.4934 -0.8882141E-01 7.492743 
1 1 1   27   18   20 o   26.661   2.8854   7.7508   1.0237   7.0963   2.3071   8.2729   1.8401   25.173   4.7559   28.148   3.2686 -2.975399 5.770854 
1 1 1   27   18   21 o   13.201   3.3742   1.2036   0.9506  -1.1858   2.3347   2.8447   1.6036   10.515   4.8302   15.886   4.7126 -5.370986 6.748303 
1 1 1   27   18   22 o   9.5321   3.3270  -3.1340   1.1681  -3.2686   1.7234  -2.8508   3.6250   7.0879   3.4914   11.976   5.6643 -4.888349 6.653934 
1 1 1   27   18   23 o   15.531   4.3235   1.9960   1.4932   3.4867   2.5098  -0.1935   3.6864   17.196   5.9649   13.866   6.2602 3.329292 8.646990 
1 1 1   27   18   24 o   14.938   4.0771   2.0389   1.2960   3.1949   2.1596   0.3041   3.2410   16.407   5.5403   13.470   5.9830 2.936923 8.154172 
1 1 1   27   18   25 o   25.845   3.0387   7.6606   1.0666   8.9764   2.1105   6.3160   2.1565   28.649   3.6834   23.042   4.8340 5.606541 6.077393 
1 1 1   27   18   26 o   41.049   2.2594   18.077   1.2860   17.501   2.8539   18.549   2.3409   40.133   3.5555   41.965   2.7891 -1.831638 4.518890 
1 1 1   27   18   27 o   13.559   3.7542   1.7686   1.0985   0.6236   2.3931   2.7402   2.0306   12.078   5.2675   15.040   5.3506 -2.962220 7.508312 
1 1 1   27   18   28 o   16.994   5.0467   3.7352   1.9109   6.8813   5.0227   1.8033   3.0843   19.828   8.0612   14.160   6.0739 5.668727 10.09333 
1 1 1   27   19    0 o   78.330   1.5744   61.078   1.7246   69.369   3.8922   54.482   3.0966   83.031   2.3438   73.628   2.1028 9.402596 3.148889 
1 1 1   27   19    1 o   81.169   1.5357   66.243   1.7622   66.561   3.4744   65.916   3.5758   81.374   2.1348   80.964   2.2083 0.4099197 3.071482 
1 1 1   27   19    2 o   43.830   1.6968   19.264   1.0317   19.986   2.3531   18.699   1.8371   44.529   2.6423   43.131   2.1296 1.397923 3.393649 
1 1 1   27   19    3 o   40.869   1.8189   16.972   1.0386   14.472   2.1258   19.360   2.0306   37.872   2.8066   43.865   2.3146 -5.993435 3.637882 
1 1 1   27   19    4 o   37.845   2.0066   14.298   1.0626   17.507   2.3747   11.698   1.9231   41.645   2.8511   34.045   2.8243 7.600269 4.013148 
1 1 1   27   19    5 o   44.813   1.5723   20.120   0.9850   25.212   2.1320   15.747   1.8309   50.073   2.1289   39.553   2.3145 10.51963 3.144690 
1 1 1   27   19    6 o   77.827   1.5161   60.974   1.6507   60.500   3.5973   61.375   3.0505   77.508   2.3206   78.147   1.9518 -0.6392975 3.032272 
1 1 1   27   19    7 o   57.322   1.4941   32.900   1.1906   34.585   2.7064   31.577   2.1258   58.591   2.3096   56.053   1.8963 2.538097 2.988299 
1 1 1   27   19    8 o   17.152   3.3735   2.8663   1.0006   0.2273   2.0859   5.2992   1.9231   11.972   5.0595   22.332   4.4635 -10.35991 6.746976 
1 1 1   27   19    9 o   46.555   1.8209   21.735   1.1857   23.817   2.6573   20.057   2.1412   48.522   2.7382   44.587   2.4011 3.935581 3.641866 
1 1 1   27   19   10 o   39.425   2.0879   15.951   1.1202   14.598   2.5774   16.991   1.9814   37.834   3.4062   41.016   2.4154 -3.182343 4.175716 
1 1 1   27   19   11 o   12.698   3.3645   1.2873   0.7560   1.5053   2.0951   1.1643   1.1827   13.976   5.3500   11.421   4.0814 2.555068 6.729069 
1 1 1   27   19   12 o   62.852   1.4903   39.939   1.2987   39.165   2.9123   40.563   2.3439   62.236   2.3397   63.469   1.8465 -1.233028 2.980582 
1 1 1   27   19   13 o   76.057   1.5666   57.890   1.6655   65.854   3.7663   51.576   2.9860   80.652   2.3349   71.462   2.0892 9.189682 3.133133 
1 1 1   27   19   14 o   8.9080   2.8959  -1.1842   0.8364  -0.5284   1.4346  -2.1012   2.0060   8.8308   3.9492   8.9852   4.2367 -0.1543245 5.791830 
1 1 1   27   19   15 f   16.281   3.7012   2.7225   1.0317   1.2872   2.3531   3.8431   1.8371   13.911   5.5732   18.650   4.8719 -4.739322 7.402419 
1 1 1   27   19   16 o   41.646   2.0511   17.942   1.1724   16.383   2.6327   19.194   2.1135   39.851   3.3032   43.440   2.4327 -3.588871 4.102294 
1 1 1   27   19   17 o   19.381   3.5621   3.8329   1.2841   7.0379   2.0890  -1.2810   3.3331   25.864   4.0383   12.897   5.8692 12.96693 7.124283 
1 1 1   27   19   18 o   22.614   3.1822   5.8177   0.9371   4.3100   2.2733   6.8751   1.5944   19.431   5.5639   25.798   3.0902 -6.366611 6.364449 
1 1 1   27   19   19 o   30.413   2.5284   9.7524   1.0781   8.7644   2.2211   10.684   2.0951   28.791   3.8571   32.034   3.2701 -3.242605 5.056795 
1 1 1   27   19   20 o   36.302   2.5003   14.389   1.1524   11.680   2.8754   16.202   1.9231   32.849   4.3767   39.754   2.4187 -6.905136 5.000521 
1 1 1   27   19   21 o   46.157   1.7444   21.820   1.1334   24.112   2.4484   19.845   2.1105   48.368   2.5310   43.946   2.4012 4.422604 3.488803 
1 1 1   27   19   22 o   23.302   3.5602   6.2446   1.1174   5.8153   2.6911   6.5495   1.9108   21.886   5.9800   24.718   3.8652 -2.832064 7.120383 
1 1 1   27   19   23 o   22.865   3.4199   6.0723   1.0720   5.0104   2.0337   7.2561   2.2671   20.605   4.9824   25.126   4.6859 -4.520889 6.839762 
1 1 1   27   19   24 f   24.430   3.6590   7.0896   1.2631   10.052   2.7064   4.4974   2.3685   29.861   4.5317   18.999   5.7460 10.86171 7.318008 
1 1 1   27   19   25 o   24.282   3.5952   6.9389   1.1282   8.3804   2.9553   6.0488   1.8248   25.577   5.8942   22.987   4.1182 2.590229 7.190366 
1 1 1   27   19   26 o   10.195   3.0375  -0.5171   0.8701  -2.8324   1.7326   1.8186   1.7480   7.2751   3.5591   13.116   4.9232 -5.840549 6.074918 
1 1 1   27   19   27 o   17.604   4.1331   4.0783   1.2018   4.2363   2.4238   3.9229   2.3839   17.901   5.8694   17.307   5.8208 0.5942345 8.266268 
1 1 1   27   19   28 o   43.475   2.6424   20.217   1.4926   26.938   4.1871   16.494   2.3194   47.882   4.3723   39.068   2.9684 8.814610 5.284753 
1 1 1   27   20    0 o   46.320   1.7167   21.597   1.1241   20.748   2.2180   22.469   2.2794   45.396   2.4429   47.244   2.4124 -1.848469 3.433304 
1 1 1   27   20    1 o   30.883   2.2127   9.6203   0.9504   12.506   2.0613   7.1516   1.7633   35.191   2.9287   26.575   3.3176 8.616011 4.425367 
1 1 1   27   20    2 o   26.732   2.4369   7.3723   0.8978   5.7569   1.8493   8.8965   1.7449   23.786   3.8875   29.678   2.9397 -5.892679 4.873830 
1 1 1   27   20    3 o   38.334   1.8732   14.650   1.0029   16.835   2.2794   12.933   1.7910   40.840   2.7907   35.829   2.4994 5.010933 3.746315 
1 1 1   27   20    4 o   15.140   3.6315   2.1968   0.9176   2.6173   2.0582   1.8586   1.6558   16.241   5.4087   14.039   4.8473 2.201576 7.262925 
1 1 1   27   20    5 o   73.888   1.4663   54.693   1.5186   57.717   3.3423   52.175   2.7832   75.725   2.2069   72.052   1.9314 3.672462 2.932700 
1 1 1   27   20    6 o   59.444   1.6528   35.122   1.3661   40.431   3.1672   31.095   2.4023   63.308   2.5015   55.581   2.1611 7.726799 3.305697 
1 1 1   27   20    7 o   59.725   1.4886   35.570   1.2453   40.464   2.7863   31.614   2.2518   63.388   2.1978   56.061   2.0083 7.326954 2.977197 
1 1 1   27   20    8 o   21.354   3.3766   4.9348   1.0116   3.5635   2.2333   6.0703   1.8493   18.338   5.5864   24.369   3.7945 -6.030231 6.753215 
1 1 1   27   20    9 o   60.809   1.6107   37.342   1.3827   35.881   2.8170   38.750   2.7156   59.620   2.3625   61.999   2.1901 -2.378712 3.221458 
1 1 1   27   20   10 o   25.976   2.9404   7.4421   0.9643   5.2746   2.2303   9.0931   1.6988   22.020   5.1508   29.933   2.8377 -7.913290 5.880744 
1 1 1   27   20   11 o   54.654   1.6322   30.212   1.2578   29.580   2.6112   30.800   2.4269   54.076   2.4144   55.233   2.1969 -1.157913 3.264324 
1 1 1   27   20   12 o   60.064   1.6164   36.595   1.3496   35.534   2.9891   37.469   2.4607   59.192   2.5249   60.936   2.0190 -1.744408 3.232893 
1 1 1   27   20   13 o   15.835   3.9458   2.4470   1.0900   2.2241   2.5160   2.6173   1.9231   15.801   5.9114   15.869   5.2280 -0.6850338E-01 7.891552 
1 1 1   27   20   14 o   19.090   3.6391   3.9349   1.0288   5.7907   2.2948   2.4269   1.8647   22.853   5.1448   15.327   5.1481 7.525808 7.278204 
1 1 1   27   20   15 o   32.921   2.3137   11.536   0.9771   9.5601   2.4299   12.866   1.6343   30.237   4.0182   35.604   2.2951 -5.367441 4.627431 
1 1 1   27   20   16 o   55.059   1.6890   30.877   1.3130   29.553   2.6634   32.164   2.5897   53.859   2.4726   56.258   2.3016 -2.398277 3.378033 
1 1 1   27   20   17 o   47.004   2.0264   22.665   1.3437   23.568   2.8293   21.848   2.5590   47.854   2.9562   46.153   2.7722 1.700626 4.052702 
1 1 1   27   20   18 o   25.513   3.0172   7.3158   1.0091   4.3315   2.0244   10.282   2.0122   19.540   5.1191   31.486   3.1953 -11.94624 6.034486 
1 1 1   27   20   19 o   20.094   3.2765   4.7980   0.9414   2.3255   2.3869   6.4082   1.5544   15.369   5.7562   24.819   3.1315 -9.449569 6.552935 
1 1 1   27   20   20 o   28.379   2.9483   8.9223   1.0824   7.7906   2.5344   9.7659   1.8893   26.155   5.0243   30.604   3.0867 -4.449196 5.896657 
1 1 1   27   20   21 o   26.501   3.3470   8.0660   1.1496   6.7307   2.7095   9.0501   1.9968   23.721   5.7606   29.282   3.4096 -5.561289 6.693996 
1 1 1   27   20   22 o   24.194   3.4201   6.6801   1.1490   5.4712   2.2426   7.9503   2.3562   21.510   5.2514   26.879   4.3831 -5.368717 6.840195 
1 1 1   27   20   23 o   29.916   3.3579   10.385   1.3419   8.1101   2.7709   12.521   2.6020   25.898   5.5140   33.934   3.8339 -8.036039 6.715892 
1 1 1   27   20   24 o   21.421   3.5886   5.5461   1.0795   4.4605   2.1228   6.6693   2.1965   19.028   5.3537   23.814   4.7801 -4.785912 7.177146 
1 1 1   27   20   25 f   11.604   3.7157  -0.5179   1.3293   0.5530   2.6788  -1.5729   2.6388   12.656   5.5458   10.552   4.9468 2.104625 7.431473 
1 1 1   27   20   26 o   19.074   4.2998   4.5864   1.3079   7.8213   3.2532   2.4115   2.1873   23.653   6.6189   14.496   5.4904 9.156808 8.599683 
1 1 1   27   20   27 o   45.624   3.4188   24.344   1.7181   25.381   5.5204   23.876   2.4945   43.714   6.3142   47.534   2.6239 -3.820030 6.837645 
1 1 1   27   21    0 o   51.845   1.6257   27.046   1.1919   27.461   2.4023   26.637   2.3654   52.239   2.2993   51.450   2.2988 0.7889709 3.251350 
1 1 1   27   21    1 o   38.130   1.9697   14.699   1.0338   14.503   2.3747   14.850   1.8309   37.856   3.1364   38.403   2.3838 -0.5465622 3.939482 
1 1 1   27   21    2 f   28.016   2.7841   8.5002   0.9963   5.7139   2.1473   10.912   1.8586   23.164   4.7969   32.867   2.8274 -9.702919 5.568143 
1 1 1   27   21    3 o   12.784   3.5150   0.2651   1.0672   2.3040   1.8401  -2.5498   2.5405   15.293   5.1141   10.275   4.8235 5.018540 7.029907 
1 1 1   27   21    4 o   59.186   1.6049   35.183   1.3225   36.213   2.9706   34.357   2.3839   59.924   2.4786   58.448   2.0393 1.476200 3.209745 
1 1 1   27   21    5 o   29.722   2.5050   8.9968   1.0098   8.9610   2.4146   9.0225   1.7357   29.586   4.0806   29.858   2.9065 -0.2721539 5.009918 
1 1 1   27   21    6 o   33.399   2.3721   12.061   1.0037   8.2882   2.3685   14.835   1.7418   28.427   4.1659   38.370   2.2698 -9.942808 4.744114 
1 1 1   27   21    7 f   63.698   1.5860   40.607   1.4103   43.982   3.1795   37.918   2.5344   66.022   2.4079   61.374   2.0647 4.647484 3.171943 
1 1 1   27   21    8 o   61.176   1.4640   37.512   1.2406   39.282   2.8508   36.148   2.1965   62.400   2.2843   59.953   1.8318 2.446594 2.928090 
1 1 1   27   21    9 o   41.044   1.8622   16.754   1.0478   19.271   2.5436   14.991   1.7818   43.558   2.9198   38.530   2.3122 5.028339 3.724455 
1 1 1   27   21   10 o   41.812   1.9155   17.829   1.1149   16.724   2.4238   18.770   2.0644   40.541   2.9893   43.082   2.3959 -2.541286 3.830961 
1 1 1   27   21   11 o   29.338   2.4170   8.8129   0.9987   10.104   2.0920   7.6339   1.9108   31.409   3.3303   27.267   3.5039 4.141951 4.834090 
1 1 1   27   21   12 o   16.540   3.8421   2.5393   1.1134   4.7309   2.4515   0.7158   2.0398   20.627   5.7370   12.453   5.1122 8.174502 7.684255 
1 1 1   27   21   13 o   38.309   2.1883   14.744   1.1641   18.515   2.7279   11.938   2.0306   42.459   3.2124   34.158   2.9723 8.300892 4.376570 
1 1 1   27   21   14 o   21.220   3.4015   4.9637   0.9661   4.8169   2.3562   5.0657   1.6374   20.692   5.5698   21.748   3.9063 -1.056797 6.803045 
1 1 1   27   21   15 o   15.782   3.7153   2.5245   1.0025   3.6495   2.0797   1.4776   1.9354   18.132   5.3643   13.432   5.1419 4.700458 7.430679 
1 1 1   27   21   16 o   44.965   2.1082   21.608   1.2609   15.342   2.7249   27.006   2.3470   38.393   3.5486   51.536   2.2770 -13.14309 4.216350 
1 1 1   27   21   17 o   23.110   3.7024   6.0155   1.1647   6.2761   2.6573   5.8122   2.0736   23.324   5.7301   22.896   4.6900 0.4280300 7.404727 
1 1 1   27   21   18 o   18.731   3.5169   3.9391   1.0174   1.9876   2.0060   5.9474   2.0644   14.347   5.2960   23.115   4.6288 -8.768253 7.033759 
1 1 1   27   21   19 o   12.558   3.9490  -0.2076   1.3766   0.1751   2.3654  -0.7404   3.2932   12.099   5.2565   13.017   5.8947 -0.9179611 7.898048 
1 1 1   27   21   20 o   16.706   3.5410   3.1936   0.9347   2.2364   2.1412   3.9352   1.6589   14.794   5.4694   18.618   4.4987 -3.823757 7.081902 
1 1 1   27   21   21 o   48.625   1.9463   24.406   1.3328   26.468   2.8662   22.613   2.4914   50.484   2.8387   46.767   2.6636 3.717602 3.892696 
1 1 1   27   21   22 o   20.230   3.6304   4.8635   1.0456   5.5726   2.1320   4.1810   2.0521   21.770   4.9991   18.689   5.2656 3.081408 7.260721 
1 1 1   27   21   23 o   15.638   4.1664   2.6922   1.2683   2.1412   2.6173   3.2102   2.4607   14.807   5.8975   16.469   5.8869 -1.662194 8.332814 
1 1 1   27   21   24 o   20.686   3.7988   5.2008   1.0571   6.0365   2.8324   4.7032   1.6865   21.284   6.2485   20.087   4.3219 1.197386 7.597563 
1 1 1   27   21   25 o   14.073   3.8300   2.0747   1.0822   2.4207   2.0705   1.6957   2.2671   14.612   5.3824   13.534   5.4503 1.077414 7.660019 
1 1 1   27   21   26 f   16.134   4.1766   3.1929   1.2085   4.5496   2.9338   2.2426   2.0552   18.181   6.4350   14.087   5.3260 4.093289 8.353166 
1 1 1   27   21   27 o   13.992   4.4420   1.3962   1.4109   1.4592   5.8583   1.3763   1.8586   15.779   7.3928   12.205   4.9265 3.574771 8.883918 
1 1 1   27   22    0 o   13.739   3.2819   1.6087   0.8271   0.2857   1.7080   2.8508   1.6036   11.049   4.6193   16.428   4.6632 -5.378465 6.563768 
1 1 1   27   22    1 o   20.884   3.0430   4.5568   0.8592   5.5695   1.9599   3.7663   1.5299   22.939   4.4302   18.829   4.1729 4.109278 6.086071 
1 1 1   27   22    2 o   75.502   1.7014   57.513   1.8123   56.049   3.7386   58.890   3.5174   74.543   2.5077   76.461   2.3001 -1.918442 3.402818 
1 1 1   27   22    3 o   60.516   1.5660   36.915   1.3348   32.293   2.6081   41.761   2.7341   56.615   2.3034   64.418   2.1222 -7.802963 3.131962 
1 1 1   27   22    4 o   55.414   1.6387   31.026   1.2643   23.485   2.3992   39.426   2.6726   48.245   2.4865   62.583   2.1353 -14.33764 3.277500 
1 1 1   27   22    5 o   46.328   1.7266   21.741   1.1248   19.612   2.2886   23.799   2.2118   44.062   2.5971   48.595   2.2758 -4.533009 3.453115 
1 1 1   27   22    6 o   33.623   2.1213   11.314   0.9696   12.432   2.3777   10.543   1.6374   34.940   3.4026   32.306   2.5342 2.633869 4.242643 
1 1 1   27   22    7 o   50.347   1.9421   25.688   1.3627   25.571   3.0167   25.783   2.4852   50.179   3.0059   50.515   2.4599 -0.3355408 3.884181 
1 1 1   27   22    8 o   12.373   3.2760   1.0193   0.8279  -0.1198   1.7633   2.0275   1.5606   10.525   4.5550   14.221   4.7096 -3.696150 6.551969 
1 1 1   27   22    9 o   33.729   2.2482   11.358   1.0502   14.014   2.4914   9.4218   1.8155   37.027   3.3643   30.431   2.9831 6.596645 4.496342 
1 1 1   27   22   10 o   57.475   1.6176   33.532   1.3063   28.898   2.5928   38.237   2.6327   53.418   2.4269   61.532   2.1393 -8.114445 3.235151 
1 1 1   27   22   11 f   77.326   1.5995   60.439   1.7446   62.042   3.6680   58.985   3.3270   78.269   2.3432   76.382   2.1778 1.886848 3.198987 
1 1 1   27   22   12 o   35.765   2.2038   13.096   1.1054   13.268   2.3962   12.948   2.0521   35.920   3.3354   35.610   2.8814 0.3104858 4.407626 
1 1 1   27   22   13 o   44.287   2.0097   20.070   1.2518   19.830   2.6511   20.284   2.3716   43.975   3.0144   44.599   2.6588 -0.6242104 4.019384 
1 1 1   27   22   14 o   20.496   3.5871   4.6784   1.0347   4.7309   2.0214   4.6234   2.1197   20.647   4.9515   20.344   5.1916 0.3031445 7.174207 
1 1 1   27   22   15 o   22.026   3.3629   5.3675   1.0169   5.4589   2.0890   5.2808   1.9814   22.179   4.8430   21.873   4.6670 0.3064709 6.725766 
1 1 1   27   22   16 o   24.853   3.2519   6.6921   1.1172   7.6247   2.3624   5.8552   2.1197   26.741   4.4171   22.965   4.7737 3.776262 6.503764 
1 1 1   27   22   17 o   15.904   3.7574   2.6531   1.0333   3.6864   2.0275   1.5790   2.1074   18.037   5.2839   13.770   5.3434 4.267591 7.514783 
1 1 1   27   22   18 o   39.358   2.3057   15.878   1.2600   19.369   2.9553   13.283   2.1965   42.965   3.4391   35.751   3.0719 7.214268 4.611345 
1 1 1   27   22   19 o   20.925   3.6944   5.0951   1.0926   5.4804   2.1504   4.6971   2.2211   21.833   5.0256   20.017   5.4164 1.815905 7.388782 
1 1 1   27   22   20 o   19.167   3.4054   3.9188   0.9433   7.2315   2.3992   1.7725   1.5544   25.150   4.9460   13.183   4.6822 11.96684 6.810772 
1 1 1   27   22   21 f   33.056   2.5041   11.732   1.1534   9.6983   2.3286   13.729   2.2856   29.988   3.8825   36.123   3.1636 -6.135538 5.008200 
1 1 1   27   22   22 o   16.519   4.2295   2.3239   1.5535   5.3299   2.6849  -1.8033   3.6864   20.530   6.0996   12.508   5.8609 8.021989 8.458981 
1 1 1   27   22   23 o   25.494   3.5302   7.7243   1.2341   8.9026   2.3654   6.4389   2.5805   28.280   4.1822   22.709   5.6884 5.570814 7.060353 
1 1 1   27   22   24 o   13.631   4.0915   1.1142   1.3754  -0.2212   2.4945   2.7556   3.0659   11.467   5.1647   15.794   6.3473 -4.327729 8.183084 
1 1 1   27   22   25 o   36.320   3.0978   15.240   1.5634   13.099   3.2348   17.243   3.0259   33.295   4.8579   39.346   3.8453 -6.051426 6.195547 
1 1 1   27   22   26 o   12.756   3.8091   1.1549   1.1336   2.3194   2.7679   0.3471   1.9200   14.680   5.9788   10.832   4.7212 3.847973 7.618175 
1 1 1   27   23    0 o   65.196   1.4793   42.957   1.3528   39.770   2.8324   45.871   2.5897   62.838   2.2537   67.553   1.9168 -4.714642 2.958590 
1 1 1   27   23    1 o   23.028   3.1919   5.4979   1.0157   6.9734   2.2487   4.2824   1.8524   26.062   4.3142   19.993   4.7055 6.068562 6.383887 
1 1 1   27   23    2 o   51.739   1.7183   26.937   1.2495   27.977   2.7003   26.041   2.3255   52.641   2.5648   50.837   2.2872 1.803844 3.436528 
1 1 1   27   23    3 o   19.932   3.2723   4.2321   0.8669   4.2209   2.1903   4.2394   1.4346   19.785   5.3901   20.079   3.7121 -0.2937984 6.544653 
1 1 1   27   23    4 f   72.481   1.5402   53.185   1.5671   47.896   3.2225   58.193   3.0505   68.914   2.3381   76.047   2.0057 -7.132477 3.080467 
1 1 1   27   23    5 o   57.041   1.6595   32.613   1.2557   33.912   3.1979   31.774   2.0675   57.871   2.7630   56.212   1.8390 1.659035 3.319059 
1 1 1   27   23    6 o   16.938   3.6310   2.9911   0.9862   1.8094   2.2579   3.9076   1.7510   14.837   5.5902   19.040   4.6354 -4.202983 7.262046 
1 1 1   27   23    7 o   42.895   1.6845   18.633   1.0161   17.919   2.1320   19.283   1.9415   42.079   2.5333   43.711   2.2208 -1.632187 3.368928 
1 1 1   27   23    8 o   41.109   1.6948   16.894   0.9706   19.166   2.2272   15.139   1.7203   43.498   2.5601   38.720   2.2215 4.778011 3.389573 
1 1 1   27   23    9 o   18.120   3.4668   3.5165   0.9619   1.9415   1.8831   5.1610   1.9661   14.410   5.1500   21.830   4.6423 -7.420078 6.933503 
1 1 1   27   23   10 o   67.857   1.5592   46.257   1.4834   50.789   3.2870   42.529   2.7034   70.826   2.3205   64.888   2.0831 5.937401 3.118330 
1 1 1   27   23   11 o   12.347   3.7352  -1.1216   1.3350   1.7633   2.4330  -4.6295   2.9583   14.865   5.7470   9.8289   4.7727 5.036455 7.470376 
1 1 1   27   23   12 o   34.707   2.3504   12.518   1.1218   11.575   2.5160   13.277   2.0244   33.369   3.7699   36.045   2.8082 -2.675365 4.700878 
1 1 1   27   23   13 o   15.722   3.3940   2.6428   0.8450   1.8555   1.9630   3.2379   1.4838   14.229   5.2408   17.215   4.3141 -2.986586 6.788062 
1 1 1   27   23   14 o   46.841   2.0190   22.464   1.3266   22.893   2.8785   22.097   2.4607   47.174   3.0509   46.508   2.6454 0.6658516 4.038068 
1 1 1   27   23   15 o   36.955   2.3923   14.450   1.1823   12.546   2.7617   15.876   2.0675   34.514   4.0009   39.397   2.6239 -4.882492 4.784545 
1 1 1   27   23   16 o   13.741   3.4729   1.6484   0.8484   3.1334   2.0890   0.6328   1.4285   16.838   5.4470   10.645   4.3099 6.193503 6.945866 
1 1 1   27   23   17 o   32.734   2.2203   10.635   0.9800   14.509   2.5590   8.2299   1.5882   37.223   3.4373   28.246   2.8114 8.977510 4.440660 
1 1 1   27   23   18 o   17.032   3.9821   3.2474   1.1485   2.3224   2.6081   3.9752   2.0521   15.533   5.9625   18.531   5.2800 -2.997698 7.964282 
1 1 1   27   23   19 o   10.119   3.4501  -2.4734   1.1281  -3.5881   1.6988  -0.2703   3.3577   6.8126   3.3693   13.425   6.0217 -6.612620 6.900263 
1 1 1   27   23   20 o   18.195   3.7333   3.7406   1.1194   5.9873   2.2764   1.5667   2.2026   22.706   5.1327   13.685   5.4228 9.021802 7.466652 
1 1 1   27   23   21 o   54.972   1.8396   31.378   1.4297   31.460   2.9030   31.298   2.8170   55.014   2.6384   54.930   2.5642 0.8464813E-01 3.679212 
1 1 1   27   23   22 o   15.662   4.0696   2.6166   1.2378   4.0581   2.5068   1.2104   2.4453   18.068   5.9689   13.256   5.5335 4.811292 8.139254 
1 1 1   27   23   23 o   14.076   4.0579   1.8532   1.2514   1.8954   2.9245   1.8217   2.1873   14.522   6.0560   13.629   5.4029 0.8929396 8.115775 
1 1 1   27   23   24 f   22.804   3.0434   5.8077   0.9478   7.5725   2.2333   4.5066   1.6466   25.903   4.3110   19.706   4.2971 6.197264 6.086856 
1 1 1   27   23   25 o   11.183   3.6740  -1.3270   1.4401   0.1075   2.6388  -3.0505   3.1703   11.911   5.3406   10.456   5.0468 1.455587 7.347929 
1 1 1   27   23   26 o   12.817   4.2037   0.4665   1.3221   1.5913   5.0504   0.0676   1.7910   15.503   7.1140   10.132   4.4806 5.370642 8.407389 
1 1 1   27   24    0 o   13.453   3.6211   1.3700   0.9559   1.0998   1.9446   1.6312   1.8801   13.014   5.1147   13.893   5.1273 -0.8791752 7.242196 
1 1 1   27   24    1 o   14.410   3.4775   2.0008   0.8495   1.8309   1.8555   2.1443   1.5667   14.254   5.1103   14.566   4.7178 -0.3118715 6.955009 
1 1 1   27   24    2 o   47.748   1.7548   23.287   1.1179   21.608   2.7064   24.468   1.9046   46.174   2.9307   49.321   1.9309 -3.147243 3.509579 
1 1 1   27   24    3 o   70.015   1.5521   49.509   1.5300   47.330   3.1795   51.530   2.9491   68.494   2.3210   71.535   2.0613 -3.040405 3.104207 
1 1 1   27   24    4 o   47.834   1.8568   23.183   1.2379   22.856   2.7310   23.455   2.2641   47.468   2.8767   48.200   2.3486 -0.7320595 3.713689 
1 1 1   27   24    5 o   52.876   1.7122   28.052   1.2105   29.344   3.0382   27.196   2.0122   53.779   2.8247   51.972   1.9358 1.806446 3.424382 
1 1 1   27   24    6 o   19.894   3.5263   4.0615   0.9639   6.3037   2.4668   2.6235   1.5821   24.048   5.2730   15.739   4.6834 8.308279 7.052558 
1 1 1   27   24    7 o   40.693   1.8311   16.809   1.0458   16.398   2.2303   17.172   1.9692   40.183   2.7752   41.202   2.3896 -1.019394 3.662204 
1 1 1   27   24    8 o   52.396   1.5477   27.732   1.1274   27.848   2.5252   27.639   2.0367   52.437   2.4078   52.355   1.9451 0.8230591E-01 3.095328 
1 1 1   27   24    9 o   45.246   1.8820   20.840   1.1677   20.589   2.7095   21.031   2.0521   44.901   3.0172   45.592   2.2505 -0.6901207 3.764062 
1 1 1   27   24   10 o   18.407   3.1815   3.4327   1.0461  -0.3963   2.3163   6.5864   1.9077   11.598   5.1165   25.215   3.7828 -13.61731 6.363035 
1 1 1   27   24   11 o   29.145   2.9362   8.8368   1.1679   9.3358   2.7955   8.4787   2.0060   29.655   4.7134   28.635   3.5027 1.019722 5.872371 
1 1 1   27   24   12 o   12.566   3.7288   0.3303   1.1371   1.3148   1.8770  -1.1827   2.8846   13.041   5.0465   12.091   5.4908 0.9509096 7.457666 
1 1 1   27   24   13 o   41.903   1.8535   17.920   1.0980   17.209   2.1627   18.653   2.2303   41.055   2.6339   42.751   2.6085 -1.695995 3.706973 
1 1 1   27   24   14 o   12.345   3.8774  -0.4014   1.3317  -0.4608   2.3747  -0.3256   3.0321   11.544   5.1251   13.147   5.8199 -1.603434 7.754845 
1 1 1   27   24   15 o   32.755   2.6107   11.252   1.1919   11.111   2.6235   11.369   2.1842   32.417   4.0464   33.093   3.3000 -0.6761856 5.221483 
1 1 1   27   24   16 o   29.665   2.8061   9.5915   1.1066   7.0072   2.2272   12.144   2.1995   25.156   4.5977   34.174   3.2182 -9.017939 5.612121 
1 1 1   27   24   17 o   34.264   2.5117   12.336   1.1972   12.718   2.6911   12.030   2.1565   34.564   3.8928   33.963   3.1749 0.6015549 5.023329 
1 1 1   27   24   18 o   16.728   3.5528   2.7445   1.1399   5.5112   2.0736  -0.6328   2.5313   21.952   4.8524   11.503   5.1907 10.44950 7.105568 
1 1 1   27   24   19 o   23.961   3.7074   6.5891   1.2823   10.119   2.8047   3.6157   2.3624   30.312   4.6265   17.611   5.7945 12.70098 7.414892 
1 1 1   27   24   20 o   9.4091   3.1082  -1.2790   0.9707  -1.1950   1.6404  -1.4008   2.3777   8.4980   3.9595   10.320   4.7924 -1.822176 6.216467 
1 1 1   27   24   21 o   13.390   3.5027   1.4133   1.0033  -0.6543   2.3224   2.9860   1.7664   10.819   4.9170   15.961   4.9899 -5.141458 7.005418 
1 1 1   27   24   22 o   10.392   3.5492  -1.9498   1.2304  -2.0337   1.8125  -1.7725   3.8308   8.1608   3.9087   12.622   5.9252 -4.461558 7.098336 
1 1 1   27   24   23 f   13.052   3.7354   1.1654   1.1393  -0.3901   2.3224   2.6634   2.2364   10.943   4.9530   15.161   5.5928 -4.218336 7.470722 
1 1 1   27   24   24 o   15.840   4.2034   3.0642   1.2648   3.2471   2.8508   2.9184   2.2733   16.184   6.2284   15.497   5.6464 0.6876593 8.406788 
1 1 1   27   24   25 o   26.317   3.4569   8.5652   1.2280   11.769   2.4545   5.3576   2.4576   32.495   3.7768   20.140   5.7911 12.35505 6.913793 
1 1 1   27   25    0 o   12.490   3.6736   0.4355   1.0412   1.0813   1.6497  -0.6697   2.8232   12.289   4.7361   12.690   5.6169 -0.4010820 7.347138 
1 1 1   27   25    1 o   25.368   2.3202   6.5486   0.8310   7.1516   1.7142   5.9812   1.6128   26.507   3.2334   24.229   3.3283 2.278568 4.640309 
1 1 1   27   25    2 f   40.736   1.7196   16.565   0.9787   20.635   2.1995   13.302   1.7633   45.189   2.4337   36.283   2.4300 8.906677 3.439150 
1 1 1   27   25    3 o   91.847   1.6931   85.160   2.1967   88.363   4.5588   82.182   4.2394   93.494   2.4380   90.199   2.3500 3.294708 3.386222 
1 1 1   27   25    4 o   49.795   1.8679   25.253   1.3054   22.140   2.6450   28.287   2.5774   46.700   2.8319   52.890   2.4366 -6.189117 3.735834 
1 1 1   27   25    5 o   43.866   1.7984   19.280   1.0560   20.592   2.6604   18.417   1.7510   44.993   2.9564   42.739   2.0485 2.254215 3.596802 
1 1 1   27   25    6 o   35.578   2.1073   12.700   1.0383   14.629   2.4422   11.274   1.8063   37.836   3.2274   33.321   2.7105 4.514912 4.214638 
1 1 1   27   25    7 f   51.352   1.6245   26.918   1.1548   24.505   2.5283   28.947   2.1258   49.138   2.5726   53.566   1.9843 -4.427761 3.248953 
1 1 1   27   25    8 o   29.558   2.3801   8.8162   0.9795   10.955   2.2641   7.1854   1.7265   32.639   3.4683   26.477   3.2603 6.162794 4.760132 
1 1 1   27   25    9 f   17.538   3.5166   3.0329   1.1119  -0.1966   2.4668   5.6832   2.0244   12.195   5.3328   22.881   4.5856 -10.68661 7.033262 
1 1 1   27   25   10 o   19.575   3.5218   4.2666   1.0830   1.6282   2.6511   6.0887   1.8309   14.951   5.9415   24.199   3.7830 -9.248373 7.043606 
1 1 1   27   25   11 o   69.659   1.6929   48.410   1.6285   56.930   3.8830   42.255   2.8047   74.742   2.5976   64.575   2.1717 10.16747 3.385817 
1 1 1   27   25   12 o   17.855   3.6738   3.5375   0.9833   3.6065   1.9231   3.4652   2.0122   18.016   5.1043   17.694   5.2851 0.3219986 7.347546 
1 1 1   27   25   13 o   39.997   2.1735   16.530   1.1870   16.177   2.7709   16.795   2.0767   39.440   3.5128   40.553   2.5604 -1.112606 4.346936 
1 1 1   27   25   14 o   29.397   2.6944   9.2106   1.0878   7.7783   2.3470   10.448   2.0275   27.024   4.3425   31.770   3.1910 -4.745789 5.388838 
1 1 1   27   25   15 o   35.103   2.2109   12.707   1.0849   13.563   2.4207   12.012   1.9661   36.075   3.3552   34.131   2.8802 1.943508 4.421851 
1 1 1   27   25   16 o   21.218   3.3645   4.6145   0.9253   8.2299   2.6481   2.6726   1.4223   26.941   5.0999   15.494   4.3897 11.44704 6.728959 
1 1 1   27   25   17 o   14.093   3.4790   0.8200   1.1284  -3.0259   2.4207   4.1779   2.1135   9.2531   4.4525   18.933   5.3469 -9.680194 6.958014 
1 1 1   27   25   18 o   31.857   2.5081   10.817   1.1189   9.7905   2.3255   11.769   2.1565   30.233   3.8460   33.481   3.2205 -3.247931 5.016297 
1 1 1   27   25   19 o   17.251   4.2350   3.4252   1.2625   3.9905   2.6880   2.9245   2.3808   18.284   6.1810   16.219   5.7912 2.064869 8.470097 
1 1 1   27   25   20 o   9.9271   3.3166  -1.6463   1.1296  -1.3025   1.8125  -2.2149   2.9983   8.8688   4.1437   10.985   5.1797 -2.116491 6.633269 
1 1 1   27   25   21 o   17.782   3.9436   3.6397   1.2913   0.7895   2.8570   5.9904   2.3562   13.350   5.7880   22.213   5.3578 -8.863182 7.887176 
1 1 1   27   25   22 o   10.698   3.6600  -2.7883   1.4951  -3.6925   2.4484  -1.3701   3.8400   8.6564   4.2339   12.739   5.9714 -4.082588 7.320015 
1 1 1   27   25   23 o   23.967   3.7077   7.0327   1.2268   8.3958   2.5037   5.7231   2.4054   26.605   4.8880   21.328   5.5764 5.277380 7.415444 
1 1 1   27   25   24 o   12.469   3.9638   0.1948   1.4639   0.3994   2.7740  -0.0338   3.0996   12.429   5.5267   12.508   5.6835 -0.7902336E-01 7.927581 
1 1 1   27   25   25 o   23.202   5.0922   8.0296   1.7463   9.6860   4.9951   7.1393   2.6849   23.172   8.3770   23.233   5.7919 -0.6076241E-01 10.18431 
1 1 1   27   26    0 o   44.480   1.7251   19.833   1.0615   21.418   2.4699   18.638   1.8616   45.974   2.6861   42.986   2.1654 2.988533 3.450264 
1 1 1   27   26    1 o   31.826   1.8713   10.377   0.8211   9.2713   1.8063   11.299   1.5053   30.196   2.9910   33.455   2.2497 -3.258787 3.742593 
1 1 1   27   26    2 o   38.297   1.7709   14.826   0.9573   16.288   1.9845   13.465   1.8493   40.124   2.4730   36.470   2.5354 3.653488 3.541752 
1 1 1   27   26    3 o   50.295   1.6638   25.463   1.1776   27.583   2.5467   23.639   2.1903   52.214   2.4387   48.375   2.2639 3.838364 3.327541 
1 1 1   27   26    4 o   45.665   1.7308   21.089   1.1032   21.369   2.4422   20.859   2.0122   45.890   2.6610   45.440   2.2141 0.4492912 3.461634 
1 1 1   27   26    5 o   53.088   1.8757   28.633   1.3904   28.474   3.0536   28.766   2.5528   52.877   2.8874   53.298   2.3949 -0.4206924 3.751333 
1 1 1   27   26    6 f   61.105   1.6562   35.731   1.3486   50.012   3.6434   27.338   2.1412   70.177   2.5959   52.032   2.0575 18.14437 3.312402 
1 1 1   27   26    7 o   30.362   2.2980   9.3413   0.9722   10.644   2.2303   8.3343   1.7234   32.165   3.4669   28.559   3.0173 3.606184 4.596045 
1 1 1   27   26    8 o   49.328   1.7513   24.852   1.2105   22.674   2.5283   26.852   2.3224   47.177   2.6795   51.478   2.2557 -4.301003 3.502619 
1 1 1   27   26    9 o   36.087   2.2513   13.589   1.1154   11.701   2.4392   15.179   2.0552   33.594   3.6303   38.580   2.6635 -4.985180 4.502629 
1 1 1   27   26   10 o   14.749   4.1912   1.2851   1.3705   2.2948   2.4054  -0.0522   3.1857   15.657   5.7954   13.840   6.0562 1.817672 8.382372 
1 1 1   27   26   11 o   14.508   3.6976   1.8522   1.0247   0.6175   2.1258   3.0013   1.9784   12.389   5.1646   16.628   5.2931 -4.238488 7.395280 
1 1 1   27   26   12 o   17.581   3.5742   3.4135   0.9288   3.9107   2.0490   3.0013   1.6988   18.656   5.2635   16.507   4.8370 2.148188 7.148459 
1 1 1   27   26   13 o   12.059   3.8415  -0.7122   1.3235  -1.0568   2.2641  -0.2273   3.1857   10.606   4.8295   13.512   5.9754 -2.905425 7.683059 
1 1 1   27   26   14 o   16.907   3.8250   3.0495   1.1213   1.3332   2.5375   4.4083   2.0091   14.099   5.7305   19.715   5.0681 -5.616171 7.650086 
1 1 1   27   26   15 o   29.948   2.3784   9.0374   0.9699   12.008   2.4545   7.0963   1.6036   33.754   3.6359   26.142   3.0671 7.612549 4.756781 
1 1 1   27   26   16 o   12.854   3.7514   0.8483   1.1241  -0.1137   2.6358   1.5636   1.9599   12.327   5.4455   13.381   5.1612 -1.053859 7.502742 
1 1 1   27   26   17 o   49.037   1.9569   24.931   1.3570   25.163   2.7310   24.702   2.6972   49.260   2.7720   48.813   2.7628 0.4473572 3.913712 
1 1 1   27   26   18 o   28.514   3.3242   9.4246   1.1407   7.6984   2.9768   10.497   1.8493   25.264   5.9773   31.763   2.9111 -6.499596 6.648469 
1 1 1   27   26   19 o   28.305   2.9132   8.7332   1.1609   10.045   2.4699   7.5694   2.1903   30.332   4.0714   26.277   4.1677 4.055132 5.826328 
1 1 1   27   26   20 o   17.769   3.8589   3.5010   0.9653   5.8091   2.8170   2.2979   1.4684   21.305   6.2242   14.234   4.5631 7.070364 7.717705 
1 1 1   27   26   21 o   21.292   3.7804   5.5727   1.1402   4.8538   2.2118   6.3375   2.3531   19.779   5.4290   22.806   5.2623 -3.027081 7.560819 
1 1 1   27   26   22 o   18.161   4.0391   4.1297   1.1380   3.9444   2.9583   4.2455   1.8493   17.551   6.4367   18.770   4.8812 -1.219616 8.078177 
1 1 1   27   26   23 o   10.334   3.4119  -0.9446   1.1236  -1.1489   1.8186  -0.6144   2.9399   8.8791   4.1494   11.789   5.4172 -2.909463 6.823729 
1 1 1   27   26   24 o   12.544   3.7027   1.1017   1.0789   0.0799   3.0044   1.6742   1.6835   12.437   5.6312   12.651   4.8094 -0.2141953 7.405495 
1 1 1   27   27    0 f   30.954   2.1167   9.3671   0.8934   13.167   2.2456   6.8567   1.4838   35.935   3.1245   25.973   2.8563 9.961912 4.233358 
1 1 1   27   27    1 o   58.904   1.5323   35.175   1.2579   33.503   2.7402   36.594   2.3255   57.547   2.3809   60.262   1.9295 -2.715195 3.064559 
1 1 1   27   27    2 o   27.590   2.0472   7.7566   0.7937   7.6216   1.6865   7.8766   1.4991   27.330   3.0854   27.850   2.6914 -0.5199184 4.094335 
1 1 1   27   27    3 o   25.446   2.4403   6.4491   0.8474   8.0701   2.1166   5.3668   1.4131   27.966   3.7843   22.925   3.0820 5.040565 4.880527 
1 1 1   27   27    4 o   41.817   1.8443   17.351   1.0221   19.805   2.6788   15.836   1.6527   44.038   3.0415   39.597   2.0869 4.440529 3.688611 
1 1 1   27   27    5 o   58.754   1.7196   34.736   1.4187   39.718   3.1242   30.591   2.5989   62.562   2.4969   54.947   2.3649 7.615601 3.439104 
1 1 1   27   27    6 o   15.952   3.4370   2.4685   0.8419   4.4667   2.1535   1.1858   1.3824   20.074   5.2893   11.830   4.3905 8.243515 6.874088 
1 1 1   27   27    7 o   38.295   1.9029   14.825   1.0127   16.177   2.3255   13.781   1.7940   39.762   2.9243   36.828   2.4357 2.934685 3.805801 
1 1 1   27   27    8 o   30.595   2.2778   9.5500   0.9778   11.142   2.1627   8.2360   1.7848   32.884   3.2883   28.306   3.1527 4.578176 4.555508 
1 1 1   27   27    9 o   31.405   2.3843   10.294   1.0215   9.3757   2.3255   11.013   1.8217   29.982   3.8781   32.827   2.7747 -2.844528 4.768514 
1 1 1   27   27   10 o   15.498   3.2351   1.9015   1.0208  -2.1197   2.5037   4.6694   1.7234   10.304   4.8286   20.691   4.3068 -10.38705 6.470276 
1 1 1   27   27   11 o   41.469   1.9626   17.583   1.1477   19.670   2.4146   15.692   2.1873   43.816   2.7554   39.121   2.7955 4.694649 3.925158 
1 1 1   27   27   12 o   28.179   2.6986   8.5809   1.0138   6.6632   2.1074   10.359   1.9538   24.685   4.4292   31.674   3.0843 -6.988403 5.397294 
1 1 1   27   27   13 o   11.957   3.4671   0.4005   1.0056  -1.1704   2.2733   1.6466   1.8033   10.487   4.7957   13.428   5.0083 -2.940932 6.934152 
1 1 1   27   27   14 o   11.846   3.5318   0.5142   1.0115   0.5898   2.0767   0.4424   1.9722   12.072   5.0725   11.619   4.9156 0.4526138 7.063515 
1 1 1   27   27   15 o   19.655   3.1241   4.1180   1.1352   8.4664   2.0920  -1.0414   2.4822   28.271   3.7000   11.040   5.0349 17.23071 6.248242 
1 1 1   27   27   16 o   22.724   3.6594   5.9997   1.1329   5.8890   2.5928   6.0856   2.0122   22.161   5.7875   23.288   4.4800 -1.127571 7.318833 
1 1 1   27   27   17 o   23.640   3.0616   6.0759   0.9640   6.8106   2.3378   5.5603   1.6404   24.385   4.9659   22.896   3.5824 1.488640 6.123225 
1 1 1   27   27   18 o   26.216   3.5940   7.9905   1.2448   7.4127   2.9676   8.4081   2.1443   24.505   6.0770   27.926   3.8391 -3.420746 7.188076 
1 1 1   27   27   19 o   10.456   2.9052  -1.4476   0.8647  -5.4036   1.7172   2.5651   1.7418   5.9359   3.0007   14.976   4.9756 -9.039991 5.810391 
1 1 1   27   27   20 o   24.446   3.7610   7.3776   1.2786   5.4006   2.8447   8.9917   2.3224   20.365   6.3254   28.527   4.0706 -8.162552 7.521997 
1 1 1   27   27   21 o   15.181   3.9639   2.6240   1.1572   1.6927   2.3470   3.5297   2.2825   13.583   5.5144   16.778   5.6957 -3.195092 7.927804 
1 1 1   27   27   22 o   21.995   4.0281   6.0564   1.3934   10.383   3.0904   2.5037   2.5375   28.968   5.5322   15.021   5.8563 13.94670 8.056162 
1 1 1   27   27   23 o   25.466   3.6253   8.0642   1.2787   5.5910   2.5498   10.552   2.5651   20.520   5.8981   30.412   4.2173 -9.892212 7.250688 
1 1 1   27   27   24 o   14.814   4.7026   1.5989   1.9969   2.7617   4.6356   0.7188   3.5082   16.095   7.1513   13.534   6.1087 2.560891 9.405218 
1 1 1   27   28    0 o   27.539   2.2681   7.8210   0.8311   7.4373   2.0367   8.0855   1.4039   26.839   3.7944   28.239   2.4858 -1.400045 4.536146 
1 1 1   27   28    1 o   12.554   3.6932   0.5632   1.0872   0.2642   2.1381   0.8724   2.2118   12.023   5.1038   13.086   5.3396 -1.063255 7.386446 
1 1 1   27   28    2 o   70.258   1.5361   49.921   1.4860   49.782   3.4222   50.027   2.6266   70.071   2.4420   70.445   1.8643 -0.3745804 3.072240 
1 1 1   27   28    3 o   32.402   2.0226   10.826   0.8896   9.9072   2.0582   11.526   1.5667   31.071   3.3122   33.733   2.3222 -2.662529 4.045131 
1 1 1   27   28    4 o   27.816   2.4094   7.9454   0.9388   9.7106   1.9999   6.3836   1.7695   30.757   3.2511   24.875   3.5568 5.882555 4.818702 
1 1 1   27   28    5 o   12.409   3.9415  -0.8282   1.4199  -0.6513   2.5344  -1.0537   3.2287   11.821   5.2687   12.996   5.8636 -1.175254 7.882921 
1 1 1   27   28    6 o   60.064   1.5417   35.671   1.2661   42.821   3.1242   30.800   2.1289   64.915   2.4064   55.212   1.9279 9.703079 3.083440 
1 1 1   27   28    7 o   50.971   1.6747   26.235   1.1948   28.315   2.6604   24.539   2.1688   52.741   2.5221   49.201   2.2040 3.539471 3.349448 
1 1 1   27   28    8 o   28.804   2.3461   8.6818   0.9323   7.3636   1.9937   9.8396   1.7510   26.598   3.7479   31.011   2.8233 -4.412712 4.692284 
1 1 1   27   28    9 o   21.894   3.1746   5.3038   0.9126   4.5189   2.2487   5.8399   1.5360   20.002   5.4669   23.786   3.2288 -3.783895 6.349181 
1 1 1   27   28   10 o   12.079   3.4033   0.3053   0.9954  -2.1842   2.4822   1.9722   1.6620   10.166   4.7717   13.991   4.8539 -3.825307 6.806545 
1 1 1   27   28   11 o   22.077   3.0387   5.5081   0.9116   3.2563   1.9016   7.5817   1.7510   17.101   5.1439   27.052   3.2364 -9.950525 6.077321 
1 1 1   27   28   12 o   14.266   3.6373   1.8839   0.9761   2.8938   1.9538   0.8755   1.9507   16.237   5.2694   12.296   5.0154 3.940577 7.274672 
1 1 1   27   28   13 o   13.420   3.5307   0.9195   1.0672  -1.7418   2.3255   3.1764   1.9722   10.042   4.6925   16.798   5.2768 -6.755926 7.061456 
1 1 1   27   28   14 o   19.721   3.7841   4.5186   1.0866   5.0627   2.1995   3.9875   2.1473   20.902   5.2615   18.540   5.4400 2.362141 7.568126 
1 1 1   27   28   15 o   17.831   3.9778   3.5486   1.1063   5.3299   2.6819   2.2979   1.8831   20.976   6.0554   14.686   5.1598 6.290253 7.955582 
1 1 1   27   28   16 o   15.806   3.7874   2.5425   1.1225   0.5929   2.4914   4.1411   2.0429   12.791   5.4720   18.821   5.2379 -6.030055 7.574890 
1 1 1   27   28   17 o   18.838   3.8755   4.2344   1.1215   3.2963   2.3777   5.0719   2.1228   16.884   5.8107   20.793   5.1296 -3.909245 7.750902 
1 1 1   27   28   18 o   18.688   3.7775   4.2488   1.0836   3.0474   2.6419   5.0842   1.8371   16.351   6.0693   21.026   4.4992 -4.675777 7.555073 
1 1 1   27   28   19 o   27.217   3.2279   8.4422   1.2111   9.2774   2.4392   7.6186   2.4054   28.918   4.2174   25.516   4.8879 3.402241 6.455833 
1 1 1   27   28   20 o   34.709   4.0123   14.800   1.7962   14.832   3.0474   14.755   4.3745   36.316   4.1957   33.102   6.8404 3.214165 8.024682 
1 1 1   27   28   21 o   14.117   4.1870   1.0161   1.5173   2.7156   2.4299  -1.8094   4.0397   15.399   5.7999   12.835   6.0403 2.564226 8.373981 
1 1 1   27   28   22 o   16.847   4.3387   3.5952   1.4068   2.1688   3.0013   4.8538   2.6481   14.733   6.1390   18.961   6.1327 -4.227319 8.677372 
1 1 1   27   28   23 o   14.439   4.5254   1.1812   1.8642   2.2794   3.1181  -0.4516   4.6356   14.871   6.2304   14.007   6.5650 0.8631792 9.050839 
1 1 1   27   29    0 o   24.613   2.7516   6.7516   0.8552   4.4483   1.9200   8.6016   1.5421   20.146   4.8223   29.080   2.6515 -8.934408 5.503174 
1 1 1   27   29    1 o   18.017   3.2340   3.5578   0.8556   2.1903   2.1473   4.4636   1.4223   15.209   5.4930   20.825   3.4150 -5.615585 6.468028 
1 1 1   27   29    2 o   14.418   3.6258   1.9825   0.9128   2.1443   2.1350   1.8616   1.5944   15.083   5.4743   13.752   4.7557 1.330961 7.251588 
1 1 1   27   29    3 o   45.733   1.8062   21.543   1.0778   20.125   2.7279   22.469   1.7818   44.293   3.0794   47.173   1.8885 -2.879753 3.612391 
1 1 1   27   29    4 o   34.634   1.9183   12.063   0.9222   13.953   2.1535   10.648   1.6128   36.918   2.9166   32.351   2.4927 4.566685 3.836629 
1 1 1   27   29    5 o   49.824   1.7134   25.092   1.1858   26.560   2.7064   23.946   2.1105   51.034   2.6516   48.614   2.1707 2.420750 3.426751 
1 1 1   27   29    6 o   16.574   3.5788   2.6824   0.9449   5.0473   2.3194   1.0568   1.5944   21.189   5.4445   11.960   4.6463 9.229483 7.157559 
1 1 1   27   29    7 o   18.637   3.5984   3.5921   0.9069   5.5419   2.5313   2.5037   1.4131   22.081   5.6961   15.193   4.3987 6.888134 7.196800 
1 1 1   27   29    8 o   32.881   2.1811   10.751   0.9822   15.056   2.4207   7.8121   1.6527   38.200   3.1685   27.561   2.9983 10.63921 4.362220 
1 1 1   27   29    9 o   16.847   3.5676   3.0958   0.9742   1.6681   2.3009   4.1441   1.6896   14.313   5.5774   19.382   4.4502 -5.068741 7.135211 
1 1 1   27   29   10 f   41.928   2.2278   18.328   1.2629   17.286   2.9768   19.096   2.1934   40.640   3.6624   43.217   2.5377 -2.577618 4.455651 
1 1 1   27   29   11 o   11.020   3.5273  -0.8896   1.1500   0.0154   1.8493  -2.3777   3.0413   10.744   4.6575   11.296   5.2986 -0.5525627 7.054576 
1 1 1   27   29   12 o   30.770   2.6640   10.064   1.1210   9.5723   2.5713   10.445   1.9876   29.844   4.3079   31.697   3.1353 -1.853220 5.328052 
1 1 1   27   29   13 o   21.617   3.9401   5.5302   1.1969   4.7677   2.9676   6.0457   2.0060   19.931   6.4944   23.303   4.4633 -3.372082 7.880294 
1 1 1   27   29   14 o   29.255   2.6196   9.0221   1.0691   11.514   2.3654   6.9673   1.9507   32.963   3.5880   25.547   3.8179 7.416176 5.239264 
1 1 1   27   29   15 o   11.879   3.4868   0.2612   1.0494  -1.6957   2.4422   1.7357   1.8401   10.282   4.8065   13.475   5.0526 -3.192439 6.973607 
1 1 1   27   29   16 o   13.743   4.2893   0.3330   1.5409  -0.4116   2.5682   1.4500   3.8523   11.754   5.2695   15.731   6.7694 -3.977209 8.578554 
1 1 1   27   29   17 o   42.491   2.1301   18.942   1.2771   17.305   2.4330   20.751   2.6880   40.573   2.9984   44.410   3.0264 -3.837029 4.260166 
1 1 1   27   29   18 o   26.839   3.4183   8.6051   1.1972   6.3314   2.6819   10.439   2.1627   22.485   5.8925   31.193   3.4666 -8.708103 6.836545 
1 1 1   27   29   19 o   15.126   3.8893   2.6059   1.0633   3.1795   2.4023   2.1504   1.9077   16.228   5.8150   14.025   5.1664 2.202876 7.778562 
1 1 1   27   29   20 o   34.067   2.7356   12.539   1.2923   16.260   3.0382   9.7843   2.2487   38.288   3.9676   29.846   3.7672 8.442425 5.471137 
1 1 1   27   29   21 o   33.929   3.0392   13.136   1.4362   12.918   3.1427   13.320   2.6450   33.229   4.7287   34.629   3.8191 -1.399239 6.078340 
1 1 1   27   29   22 o   21.596   3.7967   5.7117   1.1276   8.0855   2.7771   4.0888   1.8985   25.089   5.6678   18.103   5.0532 6.986017 7.593358 
1 1 1   27   29   23 o   12.938   4.0744   0.7012   1.3799  -0.8817   4.6449   1.3701   1.9630   13.558   6.4121   12.317   5.0288 1.240438 8.148881 
1 1 1   27   30    0 o   13.306   3.4237   1.5668   0.7870   2.1903   2.0644   1.1827   1.2718   15.044   5.3906   11.567   4.2225 3.476334 6.847452 
1 1 1   27   30    1 o   36.716   1.9735   14.517   0.9092   10.887   2.2610   16.957   1.5206   32.450   3.4839   40.983   1.8552 -8.533066 3.947036 
1 1 1   27   30    2 o   30.218   2.1748   9.0978   0.9033   11.815   2.2118   7.2223   1.5268   33.869   3.2653   26.568   2.8734 7.301292 4.349518 
1 1 1   27   30    3 o   50.166   1.7201   25.611   1.1849   25.408   2.7433   25.765   2.0859   49.877   2.7501   50.456   2.0671 -0.5785866 3.440282 
1 1 1   27   30    4 o   33.389   2.0405   11.440   0.9591   10.052   1.8954   12.862   1.9415   31.294   3.0284   35.484   2.7357 -4.190210 4.081086 
1 1 1   27   30    5 o   25.294   2.3131   6.4531   0.8043   7.7906   1.9538   5.5173   1.3670   27.397   3.5657   23.190   2.9474 4.206579 4.626169 
1 1 1   27   30    6 o   10.028   3.1411  -0.5927   0.8722  -2.5160   2.5221   0.4239   1.3332   10.032   4.7363   10.024   4.1270 0.8654594E-02 6.282127 
1 1 1   27   30    7 o   35.444   2.0138   12.677   0.9894   14.945   2.3286   11.001   1.7203   38.085   3.0571   32.803   2.6222 5.282082 4.027598 
1 1 1   27   30    8 o   17.453   2.8949   3.2855   0.8703  -0.0922   1.9876   5.9167   1.5483   11.002   4.7993   23.904   3.2386 -12.90168 5.789801 
1 1 1   27   30    9 o   26.296   3.0399   7.6433   1.0295   6.4635   2.4269   8.5125   1.7879   23.905   5.2203   28.687   3.1162 -4.782307 6.079712 
1 1 1   27   30   10 o   14.031   3.3740   1.6584   0.9339  -0.5775   2.2794   3.2102   1.5821   11.103   4.9712   16.960   4.5634 -5.857347 6.748101 
1 1 1   27   30   11 o   38.039   2.1770   15.025   1.1538   15.080   2.5590   14.979   2.1012   37.963   3.3704   38.116   2.7564 -0.1530418 4.353968 
1 1 1   27   30   12 o   10.907   3.3161   0.1781   0.9246  -0.0461   1.8616   0.3994   1.8371   10.619   4.6385   11.195   4.7405 -0.5752048 6.632294 
1 1 1   27   30   13 o   18.073   3.9137   3.7240   1.0472   4.5220   2.6542   3.2041   1.7295   19.398   6.1264   16.749   4.8718 2.648567 7.827338 
1 1 1   27   30   14 f   26.118   2.8698   7.4029   1.0317   8.7306   2.2057   6.2362   1.9384   28.546   3.8634   23.691   4.2448 4.855297 5.739695 
1 1 1   27   30   15 o   12.018   3.7897  -0.4210   1.3198   0.6390   2.7433  -1.4039   2.5436   13.270   5.7115   10.765   4.9827 2.505449 7.579482 
1 1 1   27   30   16 o   49.613   1.9641   25.156   1.2846   28.281   3.3761   23.237   2.0736   51.653   3.2681   47.574   2.1793 4.078754 3.928119 
1 1 1   27   30   17 o   17.060   4.3867   2.4218   1.7072   5.9843   2.9768  -2.3685   4.0028   21.479   6.4309   12.642   5.9679 8.836906 8.773375 
1 1 1   27   30   18 o   20.034   4.0743   5.0903   1.2280   4.4483   2.8631   5.5726   2.1504   18.548   6.3770   21.521   5.0730 -2.972788 8.148671 
1 1 1   27   30   19 o   14.200   4.0787   1.9340   1.2648   1.9753   2.8754   1.9016   2.2579   14.570   6.0359   13.830   5.4873 0.7396078 8.157352 
1 1 1   27   30   20 o   16.918   3.6672   3.0476   1.0358   6.6386   2.5958   0.6636   1.7234   22.839   5.6958   10.996   4.6207 11.84275 7.334380 
1 1 1   27   30   21 o   12.765   3.9676   0.5704   1.4093   1.6312   2.8293  -0.4823   2.8078   13.885   5.8816   11.644   5.3269 2.241384 7.935291 
1 1 1   27   30   22 f   15.915   3.9813   3.0570   1.1608   1.4715   2.1289   4.9582   2.5528   12.760   5.2278   19.071   6.0060 -6.311409 7.962507 
1 1 1   27   31    0 o   52.961   1.5684   28.442   1.1242   28.444   2.7064   28.441   1.9231   52.840   2.5609   53.082   1.8114 -0.2413445 3.136830 
1 1 1   27   31    1 o   18.306   3.2778   3.5082   0.8096   4.9582   2.1228   2.6143   1.3087   21.099   5.0831   15.512   4.1398 5.586873 6.555602 
1 1 1   27   31    2 o   27.271   2.2474   7.7651   0.8164   7.0779   1.9630   8.2545   1.3978   26.064   3.7657   28.478   2.4541 -2.414392 4.494810 
1 1 1   27   31    3 o   18.011   2.9404   3.1459   0.7873   6.4512   2.0275   1.0476   1.2872   24.776   4.0917   11.247   4.2241 13.52946 5.880878 
1 1 1   27   31    4 o   54.492   1.6699   29.880   1.2439   32.486   2.9983   28.032   2.1258   56.374   2.6593   52.609   2.0204 3.765141 3.339707 
1 1 1   27   31    5 o   34.651   2.0467   12.291   0.9447   12.546   2.3654   12.122   1.5729   34.774   3.4012   34.527   2.2777 0.2464409 4.093390 
1 1 1   27   31    6 o   11.389   3.2080   0.3308   0.8569  -1.9354   2.3501   1.6312   1.3486   10.016   4.6906   12.762   4.3777 -2.746590 6.416069 
1 1 1   27   31    7 o   15.541   3.8166   2.3671   1.0067   3.7847   2.4515   1.3793   1.7080   18.327   5.8979   12.755   4.8457 5.572434 7.633241 
1 1 1   27   31    8 o   20.848   3.1723   4.5906   0.8869   7.1455   2.2395   2.9153   1.4684   25.470   4.5614   16.226   4.4101 9.244137 6.344701 
1 1 1   27   31    9 o   13.922   3.4871   1.6878   0.8916   3.3577   2.0582   0.4116   1.5729   17.246   5.3853   10.597   4.4316 6.648514 6.974274 
1 1 1   27   31   10 o   28.422   2.9842   8.8217   1.0490   8.5094   2.7587   9.0132   1.6927   27.324   5.2347   29.521   2.8669 -2.196556 5.968398 
1 1 1   27   31   11 o   18.418   3.8028   3.8956   1.0254   3.6035   2.7095   4.0735   1.6497   17.782   6.1948   19.054   4.4123 -1.271271 7.605569 
1 1 1   27   31   12 o   10.358   3.2060  -0.1533   0.9075  -0.7557   1.8493   0.4270   1.7818   9.6574   4.3887   11.058   4.6749 -1.400563 6.412081 
1 1 1   27   31   13 o   31.138   2.8195   10.121   1.2034   13.047   2.9737   8.1316   2.0214   34.629   4.2937   27.648   3.6556 6.981024 5.639055 
1 1 1   27   31   14 f   48.360   1.8303   24.186   1.2467   23.510   2.5989   24.809   2.3962   47.624   2.7286   49.096   2.4403 -1.472088 3.660594 
1 1 1   27   31   15 o   19.553   4.0298   4.4126   1.1472   6.9151   2.9430   2.8140   1.8801   23.465   6.1835   15.640   5.1693 7.825481 8.059557 
1 1 1   27   31   16 o   17.860   3.5988   3.1577   0.9688   7.6032   2.7802   0.7803   1.4868   24.897   5.7030   10.823   4.3910 14.07372 7.197568 
1 1 1   27   31   17 o   11.744   3.6541   0.0044   1.2062  -1.1213   2.6573   0.9400   2.2088   11.044   5.1046   12.444   5.2301 -1.399588 7.308279 
1 1 1   27   31   18 o   13.606   3.9828   1.5260   1.2622   0.9339   2.7433   2.0306   2.3378   13.111   5.6779   14.100   5.5869 -0.9889717 7.965689 
1 1 1   27   31   19 o   15.102   4.0989   2.3435   1.3025   0.8356   2.8539   3.6096   2.3962   13.220   5.7590   16.984   5.8343 -3.763665 8.197872 
1 1 1   27   31   20 o   16.313   3.9458   1.8268   1.5621   6.0088   2.4852  -5.2500   4.2056   21.509   5.6889   11.117   5.4694 10.39149 7.891674 
1 1 1   27   31   21 o   16.635   4.2367   3.4828   1.2527   5.1917   2.9829   2.2456   2.1596   19.164   6.5112   14.105   5.4225 5.058822 8.473445 
1 1 1   27   32    0 f   20.268   3.5755   4.0963   0.8543   6.3222   2.9215   3.1764   1.2073   23.365   6.1626   17.172   3.6276 6.193132 7.151023 
1 1 1   27   32    1 o   16.362   3.9543   2.4565   1.2215   4.0212   1.9661  -0.1106   3.2256   18.951   5.0817   13.773   6.0599 5.178758 7.908597 
1 1 1   27   32    2 o   20.814   2.9818   4.5742   0.7607   4.9828   2.2057   4.3592   1.1612   21.011   5.2567   20.616   2.8162 0.3948669 5.963551 
1 1 1   27   32    3 o   25.611   2.3569   6.8904   0.7968   6.3283   1.9538   7.2776   1.3455   24.522   3.9837   26.699   2.5198 -2.176313 4.713727 
1 1 1   27   32    4 o   19.546   3.1263   4.4987   0.8504   2.1197   2.2180   5.9781   1.3793   14.974   5.5605   24.119   2.8594 -9.145402 6.252635 
1 1 1   27   32    5 o   19.657   3.2706   3.9630   0.8168   6.0180   2.3777   2.8877   1.2442   23.049   5.2704   16.265   3.8745 6.783627 6.541297 
1 1 1   27   32    6 o   37.124   1.8154   13.985   0.8803   14.672   2.3101   13.563   1.4223   37.670   3.0663   36.579   1.9442 1.090691 3.630728 
1 1 1   27   32    7 o   33.195   2.2814   11.704   0.9674   10.386   2.4822   12.546   1.5852   31.308   3.9641   35.082   2.2592 -3.774357 4.562713 
1 1 1   27   32    8 o   12.540   3.4023   1.2506   0.8260   0.6175   2.2579   1.6159   1.3025   12.495   5.2715   12.585   4.3026 -0.8994293E-01 6.804533 
1 1 1   27   32    9 o   21.301   3.4682   5.1530   1.0239   5.8890   2.1627   4.4913   1.9446   22.775   4.8889   19.827   4.9207 2.947454 6.936467 
1 1 1   27   32   10 o   17.745   3.4636   3.4714   1.0638   0.6083   2.3531   5.8337   1.9415   12.601   5.3520   22.888   4.3982 -10.28738 6.927287 
1 1 1   27   32   11 o   15.953   4.0997   2.7205   1.1782   3.1703   2.6972   2.3716   2.0920   16.900   6.1511   15.007   5.4216 1.892922 8.199392 
1 1 1   27   32   12 o   25.839   2.9502   7.3016   1.0353   7.3421   2.2948   7.2683   1.8862   25.512   4.6714   26.165   3.6044 -0.6529140 5.900367 
1 1 1   27   32   13 o   31.406   2.8784   10.272   1.2264   15.554   3.0413   6.7031   2.0552   37.955   4.0065   24.857   4.1339 13.09729 5.756832 
1 1 1   27   32   14 o   15.068   4.1291   2.0381   1.3260   3.2164   2.2794   0.3994   3.1703   16.571   5.6906   13.564   5.9845 3.007190 8.258217 
1 1 1   27   32   15 f   14.973   4.0591   2.2991   1.1370   3.0628   2.9676   1.8248   1.8432   16.491   6.3528   13.454   5.0545 3.036195 8.118283 
1 1 1   27   32   16 o   18.010   4.3857   3.5686   1.6156   6.4451   2.8631  -0.1567   3.7079   22.356   6.1942   13.663   6.2105 8.692329 8.771438 
1 1 1   27   32   17 o   38.766   2.6923   16.906   1.4188   13.096   2.9860   20.355   2.7034   33.898   4.4044   43.634   3.0978 -9.736214 5.384693 
1 1 1   27   32   18 o   14.346   3.9031   1.8792   1.2115   0.1260   2.6020   3.4068   2.2671   12.061   5.3585   16.632   5.6765 -4.571342 7.806158 
1 1 1   27   32   19 o   18.417   4.2637   4.5155   1.3426   3.2225   3.0290   5.5450   2.4115   16.158   6.3730   20.676   5.6659 -4.517735 8.527439 
1 1 1   27   32   20 o   16.268   3.4984   2.0778   1.1404  -1.8924   2.0029   7.3267   2.6481   8.6872   4.1484   23.849   5.6345 -15.16162 6.996877 
1 1 1   27   32   21 o   18.997   4.3615   4.8857   1.3722   7.7722   3.1949   2.7126   2.4054   23.145   6.5860   14.848   5.7197 8.296950 8.722963 
1 1 1   27   33    0 o   48.412   2.3868   21.144   0.9227   30.539   4.9029   18.967   1.1366   53.399   4.5908   43.426   1.3087 9.973927 4.773686 
1 1 1   27   33    1 o   22.726   2.4240   5.4594   0.7304   5.2961   1.7050   5.5818   1.2780   22.123   4.0001   23.329   2.7389 -1.206430 4.847932 
1 1 1   27   33    2 o   41.899   1.6388   17.608   0.9003   19.151   2.3747   16.666   1.4500   43.199   2.7485   40.600   1.7857 2.599640 3.277653 
1 1 1   27   33    3 o   28.812   2.0230   8.4551   0.8112   9.4310   1.8616   7.7015   1.4377   30.205   3.0817   27.419   2.6217 2.785973 4.045981 
1 1 1   27   33    4 o   32.073   2.0141   10.270   0.8828   13.007   2.1995   8.4357   1.4746   35.446   3.1027   28.700   2.5689 6.746157 4.028173 
1 1 1   27   33    5 o   30.851   2.1988   9.8434   0.8585   9.9563   2.3439   9.7782   1.3548   30.713   3.8159   30.989   2.1858 -0.2762012 4.397587 
1 1 1   27   33    6 o   15.357   3.5318   2.5447   0.8901   1.9323   2.1166   2.9891   1.5360   14.363   5.4123   16.352   4.5390 -1.989253 7.063668 
1 1 1   27   33    7 o   23.747   3.1662   6.1755   1.0072   7.2561   2.3378   5.3576   1.7695   25.432   4.7721   22.061   4.1625 3.370975 6.332422 
1 1 1   27   33    8 o   23.621   3.4928   6.6068   1.0073   5.0350   2.8723   7.4557   1.5514   20.421   6.3587   26.821   2.8920 -6.400476 6.985509 
1 1 1   27   33    9 o   29.867   2.3182   9.3378   0.9752   9.8181   2.0828   8.9149   1.8340   30.529   3.4112   29.204   3.1399 1.324728 4.636321 
1 1 1   27   33   10 o   33.122   2.7327   11.691   1.1350   11.987   3.1365   11.523   1.7787   32.864   4.7719   33.379   2.6644 -0.5146637 5.465350 
1 1 1   27   33   11 o   15.348   3.4915   2.2013   1.0482  -0.7035   2.5651   4.2086   1.7725   11.493   5.2037   19.204   4.6566 -7.710430 6.982953 
1 1 1   27   33   12 o   12.270   3.3921   1.0760   0.8970   0.0676   1.8893   1.9876   1.7080   10.752   4.6847   13.788   4.9070 -3.036822 6.784160 
1 1 1   27   33   13 o   14.307   3.9207   1.9382   1.1456   1.3363   2.5835   2.4177   2.0582   13.732   5.7070   14.882   5.3776 -1.149844 7.841441 
1 1 1   27   33   14 o   15.600   3.9760   1.6691   1.4299   4.7094   2.3409  -3.1027   3.6741   19.533   5.6633   11.666   5.5823 7.867012 7.952052 
1 1 1   27   33   15 o   14.601   3.4605   1.5730   1.1025  -1.9753   2.4207   4.5404   2.0244   9.8184   4.6368   19.383   5.1381 -9.564434 6.920978 
1 1 1   27   33   16 o   27.630   3.4946   8.6430   1.2865   16.251   3.3178   3.8246   2.1012   37.782   4.3907   17.478   5.4379 20.30387 6.989212 
1 1 1   27   33   17 o   13.513   3.7633   1.2168   1.1892  -1.0291   2.5436   3.1887   2.2333   10.824   4.9997   16.203   5.6262 -5.378380 7.526654 
1 1 1   27   33   18 o   35.736   2.7477   14.182   1.3557   14.930   3.1273   13.609   2.3931   36.112   4.3300   35.359   3.3840 0.7528191 5.495455 
1 1 1   27   33   19 o   14.087   3.7699   1.4097   1.2513  -1.8555   2.7832   4.0765   2.2733   10.484   4.9607   17.691   5.6782 -7.207813 7.539898 
1 1 1   27   33   20 o   23.830   3.3296   7.0682   1.0221   5.7078   2.5252   7.9933   1.7172   20.545   5.8581   27.116   3.1665 -6.571049 6.659159 
1 1 1   27   34    0 o   14.196   3.8796   1.4002   0.5447   2.9153   3.9107   1.1551   0.6328   17.960   7.1890   10.431   2.9193 7.528769 7.759132 
1 1 1   27   34    1 o   10.213   3.2844  -0.0943   0.5922  -3.5697   3.8339   0.5407   0.7004   12.150   5.7836   8.2757   3.1144 3.873947 6.568808 
1 1 1   27   34    2 f   17.405   2.8395   3.3016   0.6407   3.0382   1.7787   3.4499   1.0015   16.494   4.9776   18.315   2.7340 -1.820314 5.679064 
1 1 1   27   34    3 o   13.385   4.0344   0.5667   1.3251   1.2134   2.1903  -0.4239   3.3546   13.264   5.3507   13.506   6.0395 -0.2419910 8.068795 
1 1 1   27   34    4 o   16.001   2.8326   2.7277   0.7939  -0.2058   1.9692   4.7094   1.3302   10.721   4.7250   21.281   3.1253 -10.55994 5.665115 
1 1 1   27   34    5 o   12.159   3.8438  -0.5458   1.3386   0.4731   2.1934  -2.1412   3.4345   12.126   5.1591   12.192   5.6994 -0.6615829E-01 7.687587 
1 1 1   27   34    6 o   35.701   2.1978   12.942   1.0815   16.361   2.6173   10.534   1.8432   39.519   3.3115   31.883   2.8906 7.636587 4.395620 
1 1 1   27   34    7 o   20.192   3.0924   4.4575   0.8244   4.7555   2.1135   4.2670   1.3517   20.233   5.1964   20.151   3.3539 0.8175468E-01 6.184770 
1 1 1   27   34    8 o   11.112   3.7309  -2.6624   1.5519  -2.1535   2.7187  -3.3393   3.6157   10.569   4.9684   11.654   5.5673 -1.085554 7.461864 
1 1 1   27   34    9 o   43.446   2.0640   19.631   1.2515   19.781   2.7617   19.507   2.2886   43.440   3.1788   43.453   2.6334 -0.1361847E-01 4.127936 
1 1 1   27   34   10 o   22.685   3.3654   5.6520   0.9855   7.0748   2.6051   4.7862   1.5852   24.536   5.4518   20.835   3.9474 3.701040 6.730854 
1 1 1   27   34   11 o   36.128   2.2963   13.514   1.1330   15.664   2.7771   12.033   1.9139   38.271   3.6282   33.985   2.8158 4.285820 4.592653 
1 1 1   27   34   12 o   17.083   3.8415   3.4820   1.0475   3.1672   2.1043   3.7939   2.0859   16.401   5.4689   17.765   5.3962 -1.364338 7.682953 
1 1 1   27   34   13 o   15.656   3.9920   2.7703   1.1056   3.0996   2.6296   2.5313   1.9077   16.368   6.0593   14.943   5.1988 1.424892 7.983910 
1 1 1   27   34   14 o   14.600   3.9375   2.1137   1.1313   1.1059   3.1273   2.6849   1.7725   14.027   6.0683   15.174   5.0193 -1.146857 7.875071 
1 1 1   27   34   15 f   36.185   2.1338   13.737   1.0760   17.421   2.4576   10.869   1.9139   40.416   3.0404   31.953   2.9948 8.463524 4.267631 
1 1 1   27   34   16 o   18.147   4.2016   4.0904   1.2466   5.7508   2.8262   2.7802   2.2303   20.873   6.2696   15.422   5.5953 5.451284 8.403256 
1 1 1   27   34   17 o   28.258   2.9646   9.0365   1.1780   9.5324   2.5405   8.6077   2.1965   28.799   4.4108   27.716   3.9624 1.082739 5.929257 
1 1 1   27   34   18 f   12.328   4.0512  -0.5638   1.5921  -0.9400   2.6266   0.0154   4.0427   10.904   5.0532   13.753   6.3336 -2.849343 8.102381 
1 1 1   27   34   19 o   16.620   3.9933   3.3810   1.0315   5.2961   2.8815   2.3132   1.6067   19.307   6.3996   13.933   4.7783 5.374198 7.986675 
1 1 1   27   35    0 o   31.251   2.0865   7.5316   0.3406   14.426   3.0167   6.6539   0.3840   36.736   4.1059   25.766   0.7452 10.97039 4.172947 
1 1 1   27   35    1 o   29.904   2.8622   7.0133   0.5552   14.469   3.9844   5.8061   0.6451   35.801   5.5646   24.006   1.3437 11.79566 5.724484 
1 1 1   27   35    2 o   16.873   3.8538   2.8301   0.7749   2.8570   3.7939   2.8232   0.9738   17.516   7.0519   16.231   3.1109 1.285154 7.707566 
1 1 1   27   35    3 o   12.649   3.8611  -0.1757   1.3050   1.4561   2.0183  -3.1611   3.6925   13.297   5.2150   12.001   5.6952 1.296558 7.722169 
1 1 1   27   35    4 o   21.469   2.8223   4.7301   0.7634   6.7983   2.1535   3.5942   1.1827   24.683   4.5316   18.256   3.3656 6.427046 5.644652 
1 1 1   27   35    5 o   22.304   2.9237   5.3197   0.8556   6.1809   2.1688   4.7585   1.4131   23.323   4.8138   21.285   3.3195 2.038198 5.847348 
1 1 1   27   35    6 o   26.145   2.9140   7.2054   0.9445   8.6231   2.6573   6.4235   1.4653   27.457   5.0262   24.834   2.9503 2.623003 5.828086 
1 1 1   27   35    7 o   24.168   3.1166   6.6641   0.9358   5.6586   2.4177   7.2991   1.5268   21.841   5.5272   26.494   2.8814 -4.653236 6.233167 
1 1 1   27   35    8 o   32.786   2.3403   11.030   1.0468   13.274   2.5958   9.5140   1.7541   35.323   3.6745   30.249   2.8995 5.073761 4.680661 
1 1 1   27   35    9 o   30.207   2.6707   9.5707   1.0259   10.626   2.8477   8.9764   1.6036   30.996   4.5937   29.417   2.7256 1.579485 5.341442 
1 1 1   27   35   10 o   22.757   3.1647   5.7950   0.9684   6.1225   2.2856   5.5542   1.6804   22.788   5.1374   22.726   3.6970 0.6210518E-01 6.329389 
1 1 1   27   35   11 o   14.871   3.9863   2.2559   1.0877   3.2379   2.8232   1.6404   1.7695   16.731   6.2614   13.012   4.9354 3.719241 7.972620 
1 1 1   27   35   12 o   20.481   3.8124   5.1788   1.1258   4.2547   2.7218   5.8307   1.9200   18.391   6.2197   22.570   4.4107 -4.179235 7.624882 
1 1 1   27   35   13 o   14.662   3.5977   2.2862   0.9950   0.7895   2.1750   3.5482   1.8340   12.148   5.1517   17.176   5.0234 -5.028561 7.195492 
1 1 1   27   35   14 o   11.881   3.8168  -0.4559   1.3913   0.7834   3.0106  -1.5206   2.5866   13.326   5.8589   10.436   4.8934 2.889917 7.633571 
1 1 1   27   35   15 o   18.630   3.9883   4.3743   1.1401   4.2793   2.3962   4.4605   2.1750   18.343   5.8238   18.916   5.4507 -0.5726166 7.976674 
1 1 1   27   35   16 o   13.450   3.7822   1.5329   1.1540   0.0000   2.6266   2.7341   2.0582   11.819   5.3129   15.082   5.3847 -3.262549 7.564487 
1 1 1   27   35   17 o   26.359   3.4395   8.0678   1.2221   12.905   2.9891   4.7217   2.0675   33.363   4.4797   19.355   5.2205 14.00715 6.879053 
1 1 1   27   35   18 o   15.283   4.2252   2.8166   1.2861   3.3454   3.1027   2.4422   2.1965   16.145   6.4240   14.421   5.4902 1.724522 8.450472 
1 1 1   27   36    0 o   33.557   4.9972   14.037   2.3189   15.477   4.3377   12.383   4.9828   36.607   5.9246   30.507   8.0490 6.099560 9.994381 
1 1 1   27   36    1 o   15.189   4.6919   0.6066   1.8402   1.7295   2.8201  -1.5022   5.2961   14.885   6.0441   15.492   7.1781 -0.6070337 9.383829 
1 1 1   27   36    2 f   13.299   3.1999   1.3311   0.5286  -2.8385   4.0335   1.9599   0.6083   12.752   6.0112   13.847   2.1963 -1.095389 6.399873 
1 1 1   27   36    3 o   12.325   3.8151   0.3630   1.0853   0.6420   1.5636  -0.2703   3.5482   10.887   4.4737   13.763   6.1812 -2.876024 7.630269 
1 1 1   27   36    4 o   22.773   2.8739   5.6730   0.8054   5.6924   2.1965   5.6617   1.2718   22.165   5.0636   23.381   2.7198 -1.215807 5.747801 
1 1 1   27   36    5 f   26.321   2.4063   7.0287   0.8475   8.9733   2.2303   5.8368   1.3670   28.948   3.8522   23.694   2.8848 5.254438 4.812669 
1 1 1   27   36    6 o   21.399   3.1004   5.5315   0.8849   2.9307   2.1412   7.3636   1.5084   16.163   5.5166   26.635   2.8315 -10.47203 6.200806 
1 1 1   27   36    7 o   27.668   3.2441   9.1649   1.0003   6.6324   2.8262   10.552   1.5483   23.313   6.0211   32.023   2.4174 -8.710535 6.488263 
1 1 1   27   36    8 o   19.700   3.4320   4.4458   0.9305   5.2931   2.1995   3.8246   1.6128   21.126   5.2276   18.274   4.4484 2.851675 6.864083 
1 1 1   27   36    9 o   17.173   3.6406   3.4864   0.9879   2.3040   2.5651   4.2271   1.6067   15.092   5.8873   19.254   4.2843 -4.161290 7.281158 
1 1 1   27   36   10 o   26.929   3.2115   8.1567   1.0704   8.5064   2.8846   7.9503   1.7019   26.440   5.6234   27.418   3.1035 -0.9781094 6.422992 
1 1 1   27   36   11 o   20.050   3.6279   4.8239   1.0171   4.8415   2.3808   4.8107   1.7756   19.714   5.7101   20.386   4.4767 -0.6726856 7.255709 
1 1 1   27   36   12 o   11.390   3.5943   0.0190   1.1158  -0.4178   2.9430   0.2857   1.7971   12.145   5.5235   10.636   4.6006 1.508993 7.188517 
1 1 1   27   36   13 o   13.046   3.9333   0.8730   1.3238   1.9538   2.4269  -0.4239   2.9123   14.080   5.6520   12.012   5.4716 2.068420 7.866604 
1 1 1   27   36   14 o   17.991   4.2886   4.0185   1.2685   5.7170   3.0259   2.7924   2.1842   20.570   6.5459   15.413   5.5426 5.157146 8.577271 
1 1 1   27   36   15 o   25.102   3.2772   7.3768   1.1219   10.414   2.4975   4.8998   2.0367   30.342   4.1156   19.862   5.1010 10.47962 6.554324 
1 1 1   27   36   16 o   14.916   4.1092   2.5599   1.2444   2.4545   2.7863   2.6450   2.2487   14.914   6.0272   14.919   5.5872 -0.4746437E-02 8.218486 
1 1 1   27   36   17 o   22.321   4.0609   6.5336   1.3027   8.5617   2.8416   4.8169   2.4054   25.681   5.6836   18.961   5.8019 6.720110 8.121886 
1 1 1   27   37    0 o   40.044   3.6583   18.104   2.0706   18.045   4.0643   18.165   4.2209   40.067   5.0719   40.021   5.2734 0.4582214E-01 7.316602 
1 1 1   27   37    1 o   30.959   5.3743   12.729   2.3615   14.543   4.4790   10.706   4.9951   34.240   6.7817   27.679   8.3392 6.561646 10.74867 
1 1 1   27   37    2 o   15.074   4.5286   0.2835   1.7903   2.7494   2.6296  -4.9766   5.6095   16.150   6.0431   13.999   6.7462 2.150829 9.057104 
1 1 1   27   37    3 o   16.969   3.6644   2.8706   0.4821   1.9200   4.2547   2.9921   0.5437   16.742   7.1562   17.196   1.5810 -0.4542770 7.328737 
1 1 1   27   37    4 o   16.706   2.9012   3.0915   0.6415   3.1242   1.7203   3.0720   1.0230   16.523   4.8758   16.890   3.1457 -0.3664837 5.802474 
1 1 1   27   37    5 o   24.995   2.4564   6.3193   0.8276   8.7982   2.1658   4.7862   1.3394   28.640   3.7810   21.350   3.1367 7.289831 4.912704 
1 1 1   27   37    6 o   37.504   2.2784   14.888   1.0839   14.687   2.9123   15.007   1.7265   36.794   3.9575   38.214   2.2590 -1.419617 4.556840 
1 1 1   27   37    7 o   11.101   3.2819   0.6090   0.8505   0.3072   2.0152   0.8294   1.4715   11.288   4.8771   10.914   4.3927 0.3737669 6.563706 
1 1 1   27   37    8 o   14.727   4.3410   1.7337   1.4525   1.8217   2.4115   1.6005   3.6526   14.139   5.6512   15.315   6.5909 -1.176206 8.681920 
1 1 1   27   37    9 o   26.163   2.8151   7.3342   0.9729   11.462   2.3777   4.4759   1.6466   32.557   3.6516   19.768   4.2854 12.78935 5.630147 
1 1 1   27   37   10 f   29.677   2.7686   9.3356   1.0878   11.548   2.8969   8.0056   1.7418   31.935   4.5356   27.419   3.1763 4.516413 5.537198 
1 1 1   27   37   11 o   13.133   4.0493   0.6067   1.4325   1.5913   2.3685  -0.9001   3.6250   13.487   5.5180   12.779   5.9277 0.7079964 8.098540 
1 1 1   27   37   12 o   13.251   3.9786   1.1339   1.2892   0.5898   3.1027   1.5206   2.2057   13.312   5.8908   13.189   5.3492 0.1228456 7.957106 
1 1 1   27   37   13 o   18.246   4.2813   4.1068   1.2707   6.4143   3.0996   2.5037   2.1535   21.680   6.5767   14.811   5.4833 6.868654 8.562634 
1 1 1   27   37   14 f   14.006   4.2855   0.0226   1.8068   3.4283   3.0751  -4.8292   4.3807   16.454   6.4403   11.558   5.6556 4.895510 8.571034 
1 1 1   27   37   15 o   15.106   4.3962   2.1584   1.6012   3.4898   2.7249   0.2611   3.8830   16.459   6.1530   13.753   6.2805 2.705911 8.792300 
1 1 1   27   37   16 o   23.820   3.5920   6.9809   1.1441   7.1516   2.7986   6.8628   1.9354   23.006   6.0149   24.633   3.9284 -1.626308 7.184083 
1 1 1   27   38    0 o   20.777   5.3990   5.4941   2.0970   4.9613   4.4974   5.9597   3.9291   20.119   7.8062   21.434   7.4605 -1.314856 10.79802 
1 1 1   27   38    1 o   30.141   5.6583   12.398   2.4455   12.122   4.6234   12.709   5.1917   30.162   7.6497   30.120   8.3396 0.4176521E-01 11.31664 
1 1 1   27   38    2 o   15.074   4.8417  -1.2636   2.2838  -4.9828   4.1503   3.2870   5.0780   11.666   5.6611   18.482   7.8562 -6.815512 9.683410 
1 1 1   27   38    3 o   14.647   4.6140   0.4985   1.8168  -0.4823   3.0259   1.9722   4.5466   12.512   5.6589   16.781   7.2891 -4.269723 9.227908 
1 1 1   27   38    4 o   17.327   3.7938   2.7742   0.4705   4.1994   4.1042   2.5897   0.5315   18.685   7.4029   15.969   1.6640 2.716241 7.587633 
1 1 1   27   38    5 o   15.750   3.1036   2.5895   0.6552   4.3284   1.9169   1.6865   0.9953   19.124   4.9680   12.375   3.7213 6.748191 6.207179 
1 1 1   27   38    6 o   14.092   3.4197   2.0658   0.8577   0.8694   2.3654   2.7464   1.3455   12.692   5.3771   15.491   4.2266 -2.798892 6.839379 
1 1 1   27   38    7 o   34.496   2.1172   12.365   1.0119   14.269   2.3747   10.952   1.7633   36.621   3.2422   32.370   2.7237 4.250782 4.234418 
1 1 1   27   38    8 o   12.762   4.1430  -0.5593   1.6055  -1.2841   2.7034   0.5007   3.9537   11.008   5.1111   14.515   6.5219 -3.507101 8.286047 
1 1 1   27   38    9 o   18.174   3.1215   4.1048   0.8972   0.9062   2.5252   5.8675   1.3916   12.823   5.4980   23.526   2.9577 -10.70273 6.243073 
1 1 1   27   38   10 o   12.798   2.8813   0.4399   0.8974  -4.0858   2.0951   3.8308   1.5698   7.5533   3.7372   18.043   4.3865 -10.49013 5.762605 
1 1 1   27   38   11 o   27.460   3.1047   8.3196   1.0904   10.095   2.9153   7.2591   1.7418   28.954   5.2255   25.966   3.3541 2.988419 6.209328 
1 1 1   27   38   12 o   13.807   3.9069   1.8627   1.1234   2.5283   2.6604   1.3763   1.9446   15.085   5.9653   12.529   5.0467 2.556384 7.813733 
1 1 1   27   38   13 o   10.720   3.1756  -0.7471   1.0039  -5.5603   2.9430   1.7449   1.5237   8.7683   4.3558   12.671   4.6221 -3.902800 6.351161 
1 1 1   27   38   14 o   16.276   4.0480   3.3579   1.1476   3.9537   2.5467   2.8692   2.0890   17.273   6.0069   15.280   5.4278 1.993313 8.095928 
1 1 1   27   38   15 o   20.293   4.2376   5.6828   1.3192   5.0504   3.2164   6.1225   2.2364   18.569   6.7211   22.017   5.1629 -3.447586 8.475215 
1 1 1   27   39    0 o   17.789   5.3605   2.9710   2.2989   1.3947   3.9844   5.1210   5.4344   15.570   6.7935   20.009   8.2940 -4.438718 10.72107 
1 1 1   27   39    1 o   20.262   5.8002   5.4124   2.5420   5.4405   4.2240   5.3699   6.3836   20.163   7.6320   20.361   8.7363 -0.1978226 11.60044 
1 1 1   27   39    2 o   14.003   4.5349  -1.8433   2.1921   1.6896   3.7540  -6.8014   5.2685   15.537   6.6840   12.470   6.1306 3.067292 9.069752 
1 1 1   27   39    3 o   14.914   4.6917   0.3192   2.0542  -1.9476   4.0643   2.6358   4.1533   13.005   6.1046   16.824   7.1261 -3.818471 9.383358 
1 1 1   27   39    4 o   14.708   4.3538   0.7422   1.7009   3.7018   3.1672  -2.6911   3.6741   17.520   6.6154   11.895   5.6620 5.625707 8.707539 
1 1 1   27   39    5 o   27.394   3.9699   7.9580   0.7264   11.124   4.4974   7.3482   0.8663   27.894   7.7747   26.893   1.6106 1.000669 7.939780 
1 1 1   27   39    6 o   30.708   1.8762   9.4773   0.7656   11.916   2.0398   8.0118   1.2257   33.539   3.0409   27.876   2.1985 5.663174 3.752433 
1 1 1   27   39    7 f   15.644   3.6502   2.8366   0.8801   3.2195   2.4607   2.6235   1.3701   16.279   5.8801   15.009   4.3266 1.269623 7.300319 
1 1 1   27   39    8 o   14.664   3.7801   2.3906   0.9768   3.4283   2.4484   1.7019   1.6251   16.560   5.8769   12.768   4.7560 3.792186 7.560218 
1 1 1   27   39    9 o   11.286   3.5877   0.0768   1.0321  -0.1475   3.1857   0.1843   1.5268   12.760   5.7870   9.8113   4.2422 2.948699 7.175313 
1 1 1   27   39   10 o   18.084   3.9785   4.0941   1.1021   4.3561   2.6757   3.9107   1.8739   18.268   6.1668   17.899   5.0282 0.3684139 7.956906 
1 1 1   27   39   11 o   18.274   3.9230   4.0640   1.1034   6.6355   2.7156   2.3040   1.8586   22.422   5.9543   14.127   5.1095 8.295030 7.846057 
1 1 1   27   39   12 o   13.042   3.7471   1.5564   1.0065   2.2241   2.6941   1.1581   1.6067   14.529   5.9049   11.555   4.6148 2.974312 7.494282 
1 1 1   27   39   13 o   13.265   3.9303   1.4845   1.1490   2.4822   3.0505   0.8817   1.8432   15.077   6.2297   11.453   4.7939 3.624095 7.860698 
1 1 1   27   39   14 o   11.447   3.2817   0.0734   0.9802   2.8109   2.0091  -2.5344   1.9139   14.985   5.3230   7.9087   3.8398 7.076004 6.563440 
1 1 1   27   40    0 o   15.372   4.9554   0.3092   2.3609   0.5868   4.2209  -0.0430   5.3576   14.987   6.7362   15.757   7.2697 -0.7698402 9.910851 
1 1 1   27   40    1 o   13.630   4.6134  -3.6002   2.4109  -6.8813   4.2332   0.7404   5.6003   10.820   5.3436   16.440   7.5221 -5.620051 9.226875 
1 1 1   27   40    2 o   24.602   5.7455   8.4305   2.4319   3.1703   4.1011   16.094   5.9750   17.215   7.1747   31.990   8.9760 -14.77520 11.49107 
1 1 1   27   40    3 o   18.116   5.0928   3.5269   2.0852   0.3011   3.9844   7.0687   4.3745   14.364   6.4954   21.868   7.8459 -7.503900 10.18567 
1 1 1   27   40    4 o   26.752   4.5837   9.3444   2.1743   18.020   4.6356   1.6804   4.0950   37.948   6.1079   15.556   6.8362 22.39259 9.167332 
1 1 1   27   40    5 o   13.142   4.4712  -3.0001   2.3924  -2.8938   4.3008  -3.1334   5.3914   12.524   6.0038   13.761   6.6271 -1.237127 8.942313 
1 1 1   27   40    6 o   16.078   4.0101   2.5732   0.7238   4.0489   4.3223   2.2764   0.8694   17.806   7.3899   14.349   3.1166 3.456758 8.020179 
1 1 1   27   40    7 o   26.262   2.3235   7.2710   0.8003   8.0732   2.1074   6.7799   1.2902   27.039   3.8969   25.484   2.5315 1.555412 4.646965 
1 1 1   27   40    8 o   23.154   3.2275   6.0167   0.9264   7.1025   2.6358   5.4282   1.4285   23.788   5.6222   22.520   3.1715 1.267723 6.455067 
1 1 1   27   40    9 o   25.211   2.8079   6.9946   0.9842   8.6630   2.2948   5.7416   1.7234   27.674   4.1461   22.749   3.7879 4.925375 5.615894 
1 1 1   27   40   10 o   14.361   4.4975   0.2181   1.7629  -3.1273   2.9215   5.3084   4.4452   9.9355   4.8049   18.786   7.6042 -8.850218 8.995011 
1 1 1   27   40   11 o   12.826   3.6915   0.7216   1.2145   2.7433   2.0429  -2.2426   2.9952   15.030   5.3647   10.622   5.0724 4.408484 7.383045 
1 1 1   27   40   12 o   12.367   3.8946  -0.1131   1.4179  -3.3669   4.2578   1.5114   2.1258   11.916   5.7691   12.818   5.2333 -0.9025564 7.789102 
1 1 1   27   40   13 o   12.520   3.5855   0.9671   1.0787  -1.0107   2.0552   3.1519   2.2702   9.4778   4.4221   15.563   5.6453 -6.084750 7.171090 
1 1 1   27   41    0 o   17.162   5.3372   2.8381   2.4782   1.4377   4.5281   4.5312   5.4743   15.652   7.0074   18.671   8.0523 -3.018655 10.67446 
1 1 1   27   41    1 o   16.473   5.1877   1.9157   2.5123   3.7110   4.6019  -0.2427   5.5327   17.592   7.4784   15.354   7.1918 2.238329 10.37540 
1 1 1   27   41    2 o   15.173   4.9348   0.2609   2.4635   1.7142   4.3254  -1.6620   5.7231   15.596   6.9216   14.749   7.0357 0.8474770 9.869596 
1 1 1   27   41    3 o   15.356   4.7766   1.7055   2.0024   1.5514   4.4052   1.8340   3.6710   15.552   6.9384   15.160   6.5667 0.3923874 9.553146 
1 1 1   27   41    4 o   12.914   4.3454  -3.0169   2.2294  -6.0273   4.5834  -0.1659   4.3407   11.546   5.6874   14.283   6.5714 -2.736641 8.690813 
1 1 1   27   41    5 o   22.375   5.6076   7.5225   2.5615   10.368   4.2824   3.2870   6.3744   26.610   7.6420   18.139   8.2084 8.470886 11.21513 
1 1 1   27   41    6 o   26.900   6.1846   12.187   2.6953   11.864   4.8169   12.598   6.1194   27.589   8.1643   26.210   9.2920 1.379232 12.36923 
1 1 1   27   41    7 o   15.821   4.8107   1.5270   2.1112   5.4129   4.2056  -2.3900   4.2394   19.073   7.5136   12.568   6.0097 6.504437 9.621366 
1 1 1   27   41    8 o   25.012   2.6776   6.3184   0.8488   10.104   2.5897   4.4728   1.2626   29.632   4.3697   20.392   3.0958 9.240355 5.355208 
1 1 1   27   41    9 o   25.777   3.2530   7.9856   1.0119   7.1301   2.7249   8.4910   1.6097   23.315   5.8485   28.240   2.8501 -4.925140 6.506044 
1 1 1   27   41   10 o   17.920   3.6502   4.0835   0.9775   3.4376   2.5743   4.4790   1.5759   16.297   6.0017   19.544   4.1564 -3.246622 7.300429 
1 1 1   27   41   11 o   17.779   4.6206   4.3383   1.4254   4.8783   4.5896   4.0950   2.0675   17.840   7.5206   17.718   5.3704 0.1224327 9.241260 
1 1 1   27   42    0 o   22.510   5.7213   7.2236   2.4757   2.1873   4.3561   13.855   5.7354   16.188   7.0829   28.832   8.9869 -12.64372 11.44254 
1 1 1   27   42    1 o   20.442   5.5982   5.8233   2.5635   8.8658   4.6019   1.9968   5.7876   23.861   8.0874   17.022   7.7430 6.839142 11.19645 
1 1 1   27   42    2 o   20.743   5.6247   5.9637   2.6562   10.079   4.8660   1.0168   5.8491   25.094   8.3163   16.393   7.5755 8.700857 11.24939 
1 1 1   27   42    3 o   18.023   5.2652   3.8974   2.2853   6.7645   4.6172   1.0875   4.5251   20.790   7.9469   15.256   6.9090 5.533883 10.53032 
1 1 1   27   42    4 o   16.265   4.8114   1.5157   2.1048   6.6939   4.3039  -3.4406   4.1195   20.676   7.7323   11.854   5.7280 8.822394 9.622791 
1 1 1   27   42    5 o   15.898   4.9749   0.2220   2.5711   5.4958   4.5343  -6.6847   5.9382   19.007   7.6857   12.789   6.3190 6.217653 9.949864 
1 1 1   27   42    6 o   12.369   4.2645  -1.9384   1.8176  -2.3255   2.6327  -1.0752   5.8706   9.8578   4.7190   14.879   7.1046 -5.021580 8.528994 
1 1 1   27   42    7 o   18.065   5.5341   4.4875   2.6097   4.8230   4.2885   3.9659   6.6662   18.224   7.4354   17.907   8.1987 0.3170204 11.06813 
1 1 1   27   42    8 o   16.773   5.1057   3.4631   2.0855   2.4484   3.4560   5.0074   5.2593   15.276   6.4870   18.270   7.8861 -2.993742 10.21135 
1 1 1   27   42    9 o   16.832   5.0967   3.1191   2.3582  -0.5591   5.1548   6.2208   4.3469   14.244   6.7453   19.420   7.6424 -5.175740 10.19340 
1 1 1   27   43    0 o   14.802   4.8213   0.5884   2.0101  -1.6957   3.1119   4.7555   5.6771   11.236   5.2918   18.368   8.0609 -7.132275 9.642679 
1 1 1   27   43    1 o   18.078   5.5179   4.3057   2.5763   1.8739   4.7800   7.1485   5.5880   15.799   7.1308   20.357   8.4226 -4.558046 11.03580 
1 1 1   27   43    2 o   16.016   4.9173   0.1397   2.4984   6.1870   4.4267  -7.6954   5.7354   19.798   7.7317   12.234   6.0779 7.564283 9.834672 
1 1 1   27   43    3 o   14.852   4.7038   1.0291   2.1041   3.0536   4.1195  -1.0844   4.3008   16.380   7.0228   13.324   6.2595 3.055531 9.407508 
1 1 1   27   43    4 o   15.930   4.8684   2.6564   2.0102   2.8631   3.9229   2.4392   4.1226   16.073   6.8709   15.787   6.8990 0.2861624 9.736807 
1 1 1   27   43    5 o   19.814   4.8387   5.7068   1.7824   7.0656   3.0167   3.7448   4.3561   22.566   6.3928   17.061   7.2651 5.505041 9.677311 
1 1 1   27   43    6 o   14.828   4.9305   0.2251   2.5666   0.3809   4.3438   0.0000   6.2730   14.191   6.5466   15.465   7.3744 -1.273790 9.861051 
1 1 1   27   43    7 o   16.564   5.3236   2.6416   2.3286  -0.9370   3.5604   9.4065   6.7307   12.258   5.7467   20.870   8.9632 -8.611824 10.64725 
1 1 1   27   44    0 o   14.711   4.7499   0.0689   2.3350   3.0935   4.3162  -3.4959   5.0872   16.454   7.1237   12.967   6.2848 3.486500 9.499788 
1 1 1   27   44    1 o   16.335   4.9365   2.8844   2.0654   3.8799   3.3884   1.3302   5.2900   17.017   6.7313   15.654   7.2226 1.363081 9.873039 
1 1 1   27   44    2 o   15.770   6.8800   2.5713   4.0858   2.5713   4.0858  ?   ?    15.770   6.8800  ?   ?       ?      ? 
1 1 1   27   44    3 f   16.000   7.1727   2.5252   4.7585   2.5252   4.7585  ?   ?    16.000   7.1727  ?   ?       ?      ? 
1 1 1   27   44    4 o   18.239   5.1030   4.6604   1.9056   1.8217   3.1826   8.8965   4.7493   14.212   6.1346   22.267   8.1566 -8.054883 10.20600 
1 1 1   27   45    0 o   11.516   5.5074  -2.0275   3.5635  -2.0275   3.5635  ?   ?    11.516   5.5074  ?   ?       ?      ? 
1 1 1   28    0    0 o   10.731   5.4712   1.7172   1.4623   1.7172   1.4623   1.7172   1.4623   10.731   5.4712   10.731   5.4712 0.000000 0.000000 
1 1 1   28    0    1 o   77.869   1.9595   60.835   3.0474   60.835   3.0474   60.835   3.0474   77.869   1.9595   77.869   1.9595 0.000000 0.000000 
1 1 1   28    0    2 o   90.516   2.1442   82.210   3.8769   82.210   3.8769   82.210   3.8769   90.516   2.1442   90.516   2.1442 0.000000 0.000000 
1 1 1   28    0    3 o   15.817   6.2215   3.4775   1.8801   3.4775   1.8801   3.4775   1.8801   15.817   6.2215   15.817   6.2215 0.000000 0.000000 
1 1 1   28    0    4 o  109.089   2.0023  119.320   4.3653  119.320   4.3653  119.320   4.3653  109.089   2.0023  109.089   2.0023 0.000000 0.000000 
1 1 1   28    0    5 o   35.456   3.1173   12.912   2.1780   12.912   2.1780   12.912   2.1780   35.456   3.1173   35.456   3.1173 0.000000 0.000000 
1 1 1   28    0    6 o   62.091   2.2826   38.799   2.8262   38.799   2.8262   38.799   2.8262   62.091   2.2826   62.091   2.2826 0.000000 0.000000 
1 1 1   28    0    7 o   27.660   3.8110   7.9135   2.0675   7.9135   2.0675   7.9135   2.0675   27.660   3.8110   27.660   3.8110 0.000000 0.000000 
1 1 1   28    0    8 o  145.091   2.7791  211.578   8.0578  211.578   8.0578  211.578   8.0578  145.091   2.7791  145.091   2.7791 0.000000 0.000000 
1 1 1   28    0    9 o   14.153   5.9652   2.8754   1.6927   2.8754   1.6927   2.8754   1.6927   14.153   5.9652   14.153   5.9652 0.000000 0.000000 
1 1 1   28    0   10 o   45.728   2.2555   21.123   2.0521   21.123   2.0521   21.123   2.0521   45.728   2.2555   45.728   2.2555 0.000000 0.000000 
1 1 1   28    0   11 o   32.069   2.8943   10.583   1.8278   10.583   1.8278   10.583   1.8278   32.069   2.8943   32.069   2.8943 0.000000 0.000000 
1 1 1   28    0   12 o   72.115   2.1469   52.304   3.0904   52.304   3.0904   52.304   3.0904   72.115   2.1469   72.115   2.1469 0.000000 0.000000 
1 1 1   28    0   13 o   78.307   2.3033   61.713   3.6004   61.713   3.6004   61.713   3.6004   78.307   2.3033   78.307   2.3033 0.000000 0.000000 
1 1 1   28    0   14 o   19.209   5.5970   4.5834   1.8647   4.5834   1.8647   4.5834   1.8647   19.209   5.5970   19.209   5.5970 0.000000 0.000000 
1 1 1   28    0   15 o   43.388   3.1230   19.280   2.6819   19.280   2.6819   19.280   2.6819   43.388   3.1230   43.388   3.1230 0.000000 0.000000 
1 1 1   28    0   16 o   11.718   6.5298   2.0183   2.2426   2.0183   2.2426   2.0183   2.2426   11.718   6.5298   11.718   6.5298 0.000000 0.000000 
1 1 1   28    0   17 o   73.461   2.2503   54.430   3.2993   54.430   3.2993   54.430   3.2993   73.461   2.2503   73.461   2.2503 0.000000 0.000000 
1 1 1   28    0   18 o   93.839   2.4344   88.919   4.5619   88.919   4.5619   88.919   4.5619   93.839   2.4344   93.839   2.4344 0.000000 0.000000 
1 1 1   28    0   19 o   28.686   3.4683   8.7183   1.9415   8.7183   1.9415   8.7183   1.9415   28.686   3.4683   28.686   3.4683 0.000000 0.000000 
1 1 1   28    0   20 o   82.167   2.5571   68.398   4.1933   68.398   4.1933   68.398   4.1933   82.167   2.5571   82.167   2.5571 0.000000 0.000000 
1 1 1   28    0   21 o   51.848   2.0751   27.209   2.1443   27.209   2.1443   27.209   2.1443   51.848   2.0751   51.848   2.0751 0.000000 0.000000 
1 1 1   28    0   22 o   29.155   3.9799   8.9733   2.2825   8.9733   2.2825   8.9733   2.2825   29.155   3.9799   29.155   3.9799 0.000000 0.000000 
1 1 1   28    0   23 o   56.073   2.8953   32.262   3.2287   32.262   3.2287   32.262   3.2287   56.073   2.8953   56.073   2.8953 0.000000 0.000000 
1 1 1   28    0   24 o   24.377   4.1127   6.5649   1.8524   6.5649   1.8524   6.5649   1.8524   24.377   4.1127   24.377   4.1127 0.000000 0.000000 
1 1 1   28    0   25 o   33.775   3.4578   12.107   2.2917   12.107   2.2917   12.107   2.2917   33.775   3.4578   33.775   3.4578 0.000000 0.000000 
1 1 1   28    0   26 o   10.166   6.1419   1.4285   2.2364   1.4285   2.2364   1.4285   2.2364   10.166   6.1419   10.166   6.1419 0.000000 0.000000 
1 1 1   28    0   27 o   21.100   7.3096   6.4758   2.7771   6.4758   2.7771   6.4758   2.7771   21.100   7.3096   21.100   7.3096 0.000000 0.000000 
1 1 1   28    0   28 o   10.828   6.4654   1.8002   2.4238   1.8002   2.4238   1.8002   2.4238   10.828   6.4654   10.828   6.4654 0.000000 0.000000 
1 1 1   28    0   29 o   24.226   6.3771   7.6585   2.6634   7.6585   2.6634   7.6585   2.6634   24.226   6.3771   24.226   6.3771 0.000000 0.000000 
1 1 1   28    0   30 o   30.226   4.9643   10.595   2.7924   10.595   2.7924   10.595   2.7924   30.226   4.9643   30.226   4.9643 0.000000 0.000000 
1 1 1   28    1    0 o   76.960   1.4292   59.678   1.5451   53.745   3.1642   65.341   3.0198   73.188   2.1617   80.733   1.8702 -7.544693 2.858421 
1 1 1   28    1    1 o   41.772   1.8709   17.707   1.0897   20.883   2.1627   14.481   2.1965   45.605   2.3711   37.939   2.8948 7.666260 3.741879 
1 1 1   28    1    2 o   56.280   1.4427   31.680   1.1451   34.191   2.4299   29.442   2.1658   58.379   2.0812   54.180   1.9987 4.199303 2.885476 
1 1 1   28    1    3 o   44.372   1.7613   19.812   1.1017   20.496   2.1350   19.083   2.2764   45.175   2.3631   43.569   2.6123 1.605980 3.522562 
1 1 1   28    1    4 o   51.022   1.6559   26.030   1.1886   24.124   2.2057   28.256   2.5774   49.015   2.2500   53.028   2.4302 -4.013359 3.311887 
1 1 1   28    1    5 o  120.706   1.6453  146.725   2.7768  150.537   5.1579  142.280   6.0150  122.459   2.1060  118.952   2.5283 3.506348 3.290508 
1 1 1   28    1    6 o   16.914   3.5945   2.9199   0.9539   3.8154   1.9077   2.0244   1.9077   18.974   4.9686   14.853   5.1958 4.120777 7.189083 
1 1 1   28    1    7 o   15.830   3.5371   2.5199   0.8987   2.9829   1.6896   1.9937   1.9200   16.863   4.7867   14.797   5.2090 2.065260 7.074279 
1 1 1   28    1    8 o   31.821   1.8031   9.9646   0.7951   7.8305   1.3793   12.869   1.8770   27.896   2.4723   35.746   2.6254 -7.850822 3.606271 
1 1 1   28    1    9 o   70.922   1.3640   50.398   1.3648   53.404   2.8815   47.693   2.5928   72.920   1.9758   68.924   1.8809 3.995148 2.727929 
1 1 1   28    1   10 o   90.784   1.5222   82.790   1.9528   85.819   4.0274   79.940   3.7908   92.388   2.1796   89.179   2.1254 3.209267 3.044343 
1 1 1   28    1   11 o   70.571   1.4567   50.032   1.4528   49.029   2.8293   51.090   2.9860   69.851   2.0253   71.292   2.0942 -1.441254 2.913300 
1 1 1   28    1   12 o   34.118   1.9332   11.734   0.9311   11.065   1.7787   12.469   1.9538   33.105   2.6864   35.131   2.7807 -2.025410 3.866436 
1 1 1   28    1   13 o   48.777   1.6749   23.975   1.1536   23.682   2.2272   24.290   2.3931   48.480   2.2970   49.075   2.4382 -0.5951233 3.349807 
1 1 1   28    1   14 o   42.685   1.8869   18.526   1.1300   16.423   2.3101   20.539   2.2118   40.264   2.8687   45.107   2.4518 -4.842457 3.773712 
1 1 1   28    1   15 o   18.800   3.7715   3.7995   1.0427   4.2701   2.2733   3.4007   1.9261   19.808   5.5296   17.792   5.1304 2.016352 7.543056 
1 1 1   28    1   16 o  118.459   1.7449  142.171   2.9191  151.207   5.8522  133.177   5.8245  122.261   2.3933  114.657   2.5400 7.603149 3.489892 
1 1 1   28    1   17 o   38.877   1.8793   15.448   1.0220   18.340   2.0736   12.638   2.0152   42.535   2.4375   35.219   2.8610 7.315201 3.758549 
1 1 1   28    1   18 o   36.236   2.2904   13.507   1.1720   12.721   2.3501   14.288   2.3378   35.152   3.3427   37.320   3.1321 -2.167068 4.580810 
1 1 1   28    1   19 o   44.995   1.7172   20.522   1.0826   21.375   2.3777   19.808   1.9876   45.799   2.5958   44.192   2.2488 1.607189 3.434474 
1 1 1   28    1   20 o   32.827   2.8115   11.239   1.2876   14.312   2.8170   8.6507   2.3716   37.001   3.8067   28.653   4.1385 8.347662 5.623007 
1 1 1   28    1   21 o   46.250   1.7592   21.860   1.1471   21.562   2.3900   22.134   2.2057   45.902   2.6034   46.598   2.3667 -0.6966934 3.518377 
1 1 1   28    1   22 o   24.042   3.4806   6.6007   1.1952   3.0812   2.2948   10.426   2.4945   16.749   5.7110   31.336   3.9802 -14.58684 6.961177 
1 1 1   28    1   23 o   37.444   2.5666   14.851   1.3529   16.724   2.7494   13.038   2.6634   39.872   3.4479   35.017   3.8030 4.854519 5.133294 
1 1 1   28    1   24 o   43.796   1.8985   19.873   1.1727   18.174   2.3378   21.584   2.3531   41.854   2.7928   45.738   2.5725 -3.883083 3.796976 
1 1 1   28    1   25 o   41.510   1.8707   17.787   1.0935   15.624   2.0521   20.254   2.3409   38.822   2.6430   44.198   2.6482 -5.375820 3.741391 
1 1 1   28    1   26 o   50.763   2.0138   26.752   1.4322   23.175   2.5897   31.178   3.2041   47.085   2.7500   54.442   2.9427 -7.356735 4.027646 
1 1 1   28    1   27 o   17.701   4.2426   4.0046   1.2664   4.0643   2.5221   3.9444   2.5436   17.817   5.9872   17.585   6.0127 0.2326202 8.485208 
1 1 1   28    1   28 o   29.250   3.5655   10.129   1.4341   9.9748   2.7064   10.303   3.0505   29.500   4.5871   28.999   5.4599 0.5010529 7.131082 
1 1 1   28    1   29 o   13.669   3.9803   1.5331   1.2587   3.1519   2.7832   0.1966   2.2979   15.934   6.1495   11.405   5.0552 4.528969 7.960582 
1 1 1   28    1   30 o   17.735   3.8795   4.0634   1.1847   6.3437   2.4115   1.8616   2.3286   22.012   5.4900   13.458   5.4829 8.554665 7.759013 
1 1 1   28    2    0 o   11.887   3.3948   0.2460   0.9382  -1.0752   1.8155   1.6589   1.9415   9.5702   4.3489   14.205   5.2140 -4.634521 6.789545 
1 1 1   28    2    1 o   28.104   2.3241   7.9544   0.9192   6.8014   1.7633   9.2098   1.9200   25.970   3.3949   30.237   3.1749 -4.266207 4.648161 
1 1 1   28    2    2 o   52.856   1.4394   27.563   1.0596   34.910   2.4330   21.894   1.8770   58.991   2.0622   46.721   2.0087 12.27036 2.878836 
1 1 1   28    2    3 o   91.307   1.4801   83.641   1.9025   83.915   4.0305   83.396   3.6035   91.431   2.2041   91.182   1.9760 0.2494049 2.960144 
1 1 1   28    2    4 o   18.667   2.9030   3.6432   0.7455   4.4728   1.6097   2.9276   1.3885   20.669   4.0381   16.666   4.1716 4.003075 5.805916 
1 1 1   28    2    5 o  153.368   1.7793  236.895   3.8490  225.187   7.8674  248.110   7.5356  149.613   2.6292  157.123   2.3980 -7.509506 3.558558 
1 1 1   28    2    6 o   40.374   2.0285   16.409   1.1562   17.928   2.3869   14.982   2.2426   42.188   2.8289   38.559   2.9080 3.629662 4.056972 
1 1 1   28    2    7 o   90.940   1.3918   82.919   1.7754   84.216   3.8523   81.810   3.2932   91.575   2.1034   90.305   1.8234 1.269714 2.783665 
1 1 1   28    2    8 o   46.990   1.4757   22.130   0.9756   25.780   2.0613   18.850   1.8524   50.666   2.0342   43.314   2.1384 7.351871 2.951378 
1 1 1   28    2    9 o   20.873   3.0741   4.3619   0.9364   1.4776   1.6189   8.3190   2.2211   13.142   4.7673   28.603   3.8826 -15.46039 6.148293 
1 1 1   28    2   10 o   72.974   1.4707   53.662   1.5113   57.198   2.9522   49.954   3.0966   75.464   1.9560   70.484   2.1967 4.980347 2.941308 
1 1 1   28    2   11 o   73.592   1.5196   54.439   1.5807   51.846   3.1027   57.133   3.2225   71.804   2.1605   75.381   2.1375 -3.576637 3.039222 
1 1 1   28    2   12 o   32.769   2.3033   10.952   1.0516   11.588   1.9569   10.214   2.2733   33.851   2.8904   31.687   3.5871 2.163889 4.606688 
1 1 1   28    2   13 o   57.781   1.5204   33.320   1.2268   30.514   2.1995   36.858   2.7740   55.081   1.9967   60.480   2.2933 -5.399826 3.040716 
1 1 1   28    2   14 o   54.562   1.7130   30.035   1.3207   30.597   2.7187   29.503   2.5682   55.048   2.4694   54.075   2.3747 0.9731865 3.425916 
1 1 1   28    2   15 o   88.820   1.5803   79.552   1.9837   82.818   4.0827   76.465   3.8584   90.585   2.2535   87.054   2.2161 3.530457 3.160606 
1 1 1   28    2   16 o   40.139   2.5205   16.350   1.3989   15.096   2.4422   18.033   3.2747   38.461   3.1750   41.818   3.9155 -3.356724 5.040998 
1 1 1   28    2   17 o   30.103   2.4400   9.2651   1.0237   8.8412   1.8401   9.7966   2.3071   29.403   3.1291   30.804   3.7448 -1.400841 4.880046 
1 1 1   28    2   18 o   58.237   1.6758   34.465   1.3774   32.873   2.8017   36.004   2.7095   56.879   2.4628   59.596   2.2732 -2.716553 3.351590 
1 1 1   28    2   19 o   44.457   1.8171   20.374   1.1208   23.111   2.1350   17.351   2.3593   47.737   2.2363   41.178   2.8647 6.558388 3.634230 
1 1 1   28    2   20 o   60.396   1.7223   37.041   1.4643   39.322   3.1488   35.058   2.7371   62.082   2.5360   58.709   2.3311 3.372131 3.444618 
1 1 1   28    2   21 o   50.109   1.8424   25.740   1.3016   24.594   2.6757   26.825   2.5344   48.964   2.7323   51.253   2.4724 -2.289009 3.684897 
1 1 1   28    2   22 o   14.276   3.9403   1.7277   1.1453   1.6773   2.1565   1.7848   2.4422   13.974   5.4089   14.579   5.7313 -0.6052761 7.880579 
1 1 1   28    2   23 o   52.491   1.9418   28.467   1.4356   28.394   3.0228   28.533   2.7341   52.338   2.8878   52.643   2.5968 -0.3053246 3.883670 
1 1 1   28    2   24 o   10.922   3.4104  -0.4298   1.0703   0.6543   1.9384  -1.7664   2.3900   11.753   4.9177   10.090   4.7265 1.662724 6.820783 
1 1 1   28    2   25 o   38.360   2.0465   15.232   1.1011   17.526   2.4453   13.354   2.0029   40.909   2.9887   35.810   2.7966 5.098774 4.093074 
1 1 1   28    2   26 o   19.912   4.2305   4.9860   1.2924   5.5849   2.6112   4.3991   2.5590   21.078   5.9401   18.745   6.0252 2.333361 8.460989 
1 1 1   28    2   27 o   15.307   3.4627   1.9158   1.0594  -1.2472   1.9354   5.7416   2.3409   9.1593   4.2804   21.455   5.4442 -12.29577 6.925407 
1 1 1   28    2   28 o   17.059   3.9734   3.1788   1.2618   0.4116   2.3409   6.4143   2.7371   11.889   5.1971   22.229   6.0119 -10.33987 7.946898 
1 1 1   28    2   29 o   23.193   3.8123   6.9035   1.2692   8.3896   2.3439   5.1487   2.7679   27.016   4.3380   19.370   6.2704 7.646091 7.624659 
1 1 1   28    2   30 o   23.749   3.3179   6.8253   1.0683   6.7983   1.9046   6.8598   2.4330   24.454   3.8943   23.043   5.3730 1.410789 6.635896 
1 1 1   28    3    0 f  117.767   1.5133  139.099   2.5033  139.905   5.3760  138.397   4.6848  118.060   2.2768  117.473   1.9940 0.5869598 3.026521 
1 1 1   28    3    1 o   25.968   2.9307   7.9311   0.9158   11.689   1.6558   3.2809   2.0490   34.115   2.4268   17.821   5.3354 16.29432 5.861382 
1 1 1   28    3    2 o   30.599   2.1808   9.3370   0.9329   11.667   2.0736   7.4312   1.6957   34.038   3.0460   27.160   3.1217 6.878174 4.361562 
1 1 1   28    3    3 o   68.405   1.4327   47.029   1.3810   48.949   2.6757   44.980   2.8539   69.862   1.9150   66.947   2.1315 2.915382 2.865355 
1 1 1   28    3    4 o  103.199   1.4930  106.511   2.1570  102.340   3.9414  111.553   4.7647  101.003   1.9511  105.394   2.2604 -4.391129 2.986017 
1 1 1   28    3    5 o   15.958   3.6562   2.3106   1.0156   3.9383   2.0767   0.7526   1.9876   19.293   5.2449   12.624   5.0951 6.669282 7.312306 
1 1 1   28    3    6 o   15.087   3.2770   2.2558   0.8121   1.1520   1.8125   3.1519   1.4715   12.904   4.9662   17.270   4.2771 -4.366098 6.554097 
1 1 1   28    3    7 o   64.878   1.4824   42.269   1.3600   42.606   2.7494   41.939   2.6911   65.132   2.1107   64.624   2.0821 0.5078125 2.964783 
1 1 1   28    3    8 o   84.962   1.5506   72.407   1.8570   75.556   3.9414   69.602   3.5113   86.689   2.2733   83.234   2.1093 3.454323 3.101111 
1 1 1   28    3    9 o   72.534   1.5152   52.896   1.5533   53.557   3.0597   52.215   3.1549   73.003   2.0956   72.066   2.1889 0.9368744 3.030347 
1 1 1   28    3   10 o  101.982   1.4556  104.113   2.0923  115.437   4.4636   94.123   3.9383  107.176   2.0824   96.788   2.0345 10.38779 2.911264 
1 1 1   28    3   11 o   24.651   3.2308   6.6005   1.0485   8.0179   1.8831   4.8200   2.3654   28.126   3.3477   21.176   5.5269 6.950392 6.461681 
1 1 1   28    3   12 o   41.200   1.7855   17.390   1.0170   20.524   1.9630   14.021   2.1105   45.159   2.1734   37.242   2.8335 7.917133 3.571036 
1 1 1   28    3   13 o   22.325   2.9945   5.1998   0.9232   4.1933   1.7603   6.3099   1.9415   19.805   4.5388   24.844   3.9073 -5.039188 5.988992 
1 1 1   28    3   14 o  109.379   1.6235  119.913   2.4864  111.787   4.5158  129.869   5.5327  105.341   2.1434  113.418   2.4391 -8.077682 3.247053 
1 1 1   28    3   15 o   27.617   2.4523   7.6015   0.9329   9.4710   2.2610   6.2884   1.5882   30.390   3.7200   24.844   3.1964 5.546082 4.904597 
1 1 1   28    3   16 o   57.855   1.5700   33.746   1.2812   35.414   2.7064   32.247   2.4330   59.192   2.2861   56.517   2.1525 2.674725 3.139986 
1 1 1   28    3   17 o   34.949   2.2395   12.525   1.0541   12.654   1.7971   12.343   2.5498   35.307   2.5450   34.591   3.6856 0.7160606 4.478912 
1 1 1   28    3   18 o   37.051   2.2073   14.089   1.1462   14.061   2.4791   14.113   2.1320   36.943   3.3553   37.158   2.8688 -0.2155609 4.414512 
1 1 1   28    3   19 o   26.272   2.6348   7.1450   0.9707   5.8184   1.8155   8.6692   2.0859   23.631   3.8415   28.914   3.6071 -5.282888 5.269578 
1 1 1   28    3   20 o   45.363   1.9631   21.088   1.2586   21.578   2.4945   20.589   2.5405   45.918   2.7162   44.808   2.8349 1.110558 3.926152 
1 1 1   28    3   21 o   38.311   2.1339   15.093   1.1527   16.678   2.4484   13.683   2.1780   40.195   3.0457   36.428   2.9895 3.766968 4.267715 
1 1 1   28    3   22 o   56.587   1.9024   32.691   1.5120   38.136   3.3147   28.124   2.7802   60.868   2.7229   52.306   2.6576 8.561424 3.804831 
1 1 1   28    3   23 o   19.765   4.0931   4.6229   1.2249   4.0151   2.4607   5.2255   2.4392   18.506   5.9044   21.025   5.6703 -2.519197 8.186181 
1 1 1   28    3   24 o   20.011   3.4411   4.6382   0.9637   5.0596   1.7756   4.1380   2.1074   21.253   4.3275   18.769   5.3516 2.484310 6.882294 
1 1 1   28    3   25 o   33.547   2.3690   11.828   1.1088   13.074   2.5129   10.844   1.9845   34.973   3.5926   32.122   3.0890 2.851006 4.738052 
1 1 1   28    3   26 o   42.141   2.3850   19.235   1.3858   22.413   2.6542   15.762   2.9000   46.208   2.8720   38.073   3.8084 8.135273 4.769965 
1 1 1   28    3   27 o   28.931   3.5182   10.061   1.3646   13.136   2.7556   7.0441   2.7034   34.344   4.0117   23.518   5.7807 10.82630 7.036366 
1 1 1   28    3   28 o   20.910   3.7497   5.3534   1.1720   2.8907   2.1473   8.3128   2.5805   15.546   5.5050   26.273   5.0926 -10.72720 7.499351 
1 1 1   28    3   29 o   22.983   3.7360   6.6473   1.1876   7.0687   2.2395   6.1716   2.5283   24.220   4.7937   21.747   5.7316 2.473301 7.472002 
1 1 1   28    3   30 o   15.723   4.4204   3.1566   1.4779   2.6849   3.5512   3.4929   2.5313   15.295   6.5378   16.151   5.9510 -0.8556032 8.840714 
1 1 1   28    4    0 o   59.228   1.5013   35.186   1.2536   35.405   2.6327   34.987   2.3931   59.396   2.2162   59.061   2.0259 0.3341484 3.002688 
1 1 1   28    4    1 o   33.321   1.7747   11.145   0.8352   10.829   1.6097   11.486   1.7357   32.834   2.4513   33.809   2.5669 -0.9747124 3.549376 
1 1 1   28    4    2 o  117.125   1.6048  137.674   2.6570  143.533   5.4190  132.038   5.2132  119.570   2.2660  114.680   2.2729 4.889374 3.209540 
1 1 1   28    4    3 o   71.005   1.3990   50.783   1.3866   52.961   2.5774   48.246   3.0013   72.683   1.7731   69.328   2.1646 3.354073 2.798062 
1 1 1   28    4    4 o   74.697   1.5212   55.508   1.5929   48.912   2.8907   63.603   3.5482   69.811   2.0704   79.584   2.2292 -9.773170 3.042361 
1 1 1   28    4    5 o   83.801   1.4771   70.470   1.7495   66.764   3.4283   74.333   3.5727   81.550   2.1020   86.053   2.0759 -4.502930 2.954283 
1 1 1   28    4    6 o   98.958   1.4100   98.303   1.9708   97.729   4.0489   98.848   3.8400   98.666   2.0518   99.250   1.9345 -0.5842819 2.819974 
1 1 1   28    4    7 o   41.204   1.4945   17.048   0.8707   17.415   1.7695   16.693   1.7142   41.639   2.1248   40.769   2.1023 0.8702850 2.989038 
1 1 1   28    4    8 o  100.491   1.5963  101.275   2.2617   95.852   4.2731  107.372   4.8046   97.656   2.1878  103.325   2.3250 -5.668167 3.192542 
1 1 1   28    4    9 o   19.144   3.2376   3.8699   0.9227   5.4651   1.7818   2.1565   1.9139   23.184   3.8426   15.104   5.2117 8.080492 6.475136 
1 1 1   28    4   10 o  116.985   1.5986  137.736   2.6426  132.686   5.3207  142.719   5.2500  114.837   2.3166  119.134   2.2034 -4.297348 3.197160 
1 1 1   28    4   11 o   72.846   1.4237   53.325   1.4648   53.170   2.8447   53.490   3.0198   72.747   1.9552   72.945   2.0699 -0.1976318 2.847319 
1 1 1   28    4   12 o   64.464   1.5281   41.816   1.3929   41.300   2.7464   42.347   2.8262   64.063   2.1435   64.864   2.1786 -0.8006668 3.056258 
1 1 1   28    4   13 o   54.461   1.7031   29.920   1.3055   30.023   2.4760   29.805   2.7617   54.587   2.2680   54.336   2.5413 0.2507935 3.406197 
1 1 1   28    4   14 o   72.323   1.5603   52.750   1.5908   53.339   3.0536   52.110   3.3208   72.772   2.0980   71.874   2.3102 0.8977127 3.120679 
1 1 1   28    4   15 o   64.963   1.6912   42.649   1.5534   42.421   3.0659   42.882   3.1488   64.795   2.3658   65.131   2.4173 -0.3362045 3.382346 
1 1 1   28    4   16 o   28.219   2.4820   8.1615   0.9766   8.2391   2.1658   8.0978   1.7787   28.273   3.8301   28.164   3.1577 0.1088161 4.963933 
1 1 1   28    4   17 o   20.395   3.1232   4.6029   0.9182   6.7553   1.7756   2.2979   1.9016   25.633   3.4635   15.156   5.1983 10.47698 6.246474 
1 1 1   28    4   18 o   35.339   2.4729   13.059   1.2071   11.366   2.6020   14.524   2.2518   33.023   3.9396   37.655   2.9900 -4.631958 4.945787 
1 1 1   28    4   19 o   74.873   1.6271   57.001   1.7126   58.528   3.2563   55.308   3.6127   76.006   2.1421   73.739   2.4496 2.266891 3.254145 
1 1 1   28    4   20 o   17.092   3.6134   3.1723   0.9264   3.9905   2.1443   2.5498   1.6312   18.827   5.4079   15.358   4.7939 3.468841 7.226828 
1 1 1   28    4   21 o   30.472   2.4771   9.7033   1.0642   10.300   2.0951   9.0870   2.1627   31.488   3.3268   29.456   3.6711 2.032503 4.954213 
1 1 1   28    4   22 o   36.019   2.4964   13.592   1.2674   12.985   2.3931   14.276   2.6941   35.230   3.3963   36.809   3.6597 -1.578125 4.992823 
1 1 1   28    4   23 o   31.798   3.0034   11.481   1.1898   17.679   2.4852   5.7876   2.2825   41.222   3.0145   22.375   5.1957 18.84700 6.006888 
1 1 1   28    4   24 o   40.500   2.0126   17.032   1.1524   16.782   2.2671   17.289   2.3439   40.213   2.8189   40.787   2.8734 -0.5737915 4.025211 
1 1 1   28    4   25 o   26.732   3.6132   8.4746   1.3843   15.151   3.0505   2.9276   2.5344   37.270   4.0925   16.195   5.9559 21.07457 7.226392 
1 1 1   28    4   26 o   19.218   4.1951   4.6075   1.2855   3.4376   2.5467   5.7999   2.5958   16.916   5.9946   21.520   5.8702 -4.603598 8.390159 
1 1 1   28    4   27 o   40.776   2.4296   18.108   1.3878   20.739   2.7740   15.474   2.7771   44.006   3.1519   37.545   3.6983 6.460297 4.859192 
1 1 1   28    4   28 o   12.444   3.8546   0.5052   1.2219   1.1182   1.8401  -0.7066   3.6372   11.967   4.8745   12.922   5.9725 -0.9557133 7.709161 
1 1 1   28    4   29 o   24.837   3.4110   7.3593   1.1476   7.1363   2.0398   7.6462   2.6235   25.114   4.0611   24.560   5.4814 0.5535088 6.821949 
1 1 1   28    5    0 o   60.119   1.4697   35.915   1.2379   31.712   2.2395   41.109   2.7679   56.231   1.9913   64.006   2.1622 -7.774891 2.939460 
1 1 1   28    5    1 o   84.753   1.4953   72.240   1.7856   79.774   3.5850   64.764   3.5574   89.180   2.0100   80.327   2.2143 8.852768 2.990525 
1 1 1   28    5    2 o   14.414   3.5746   1.8225   0.8926   2.5559   2.0429   1.2534   1.5852   16.200   5.3884   12.629   4.6986 3.570707 7.149275 
1 1 1   28    5    3 o   48.236   1.4896   23.063   1.0047   28.096   2.2641   19.046   1.8063   52.907   2.1397   43.565   2.0731 9.341354 2.979287 
1 1 1   28    5    4 o  115.141   1.6788  133.642   2.7102  127.202   5.7569  139.370   5.1210  112.467   2.5594  117.816   2.1733 -5.348732 3.357643 
1 1 1   28    5    5 o   79.602   1.4400   63.258   1.6125   54.740   3.0044   73.126   3.4806   73.849   2.0341   85.355   2.0389 -11.50511 2.880077 
1 1 1   28    5    6 o   13.999   3.4519   1.6834   0.8715   2.6266   1.7664   0.7649   1.7203   16.036   4.9852   11.962   4.7759 4.073591 6.903731 
1 1 1   28    5    7 o   65.457   1.5321   43.131   1.4113   41.444   2.9491   44.679   2.7064   64.208   2.2965   66.705   2.0287 -2.497215 3.064230 
1 1 1   28    5    8 o   84.944   1.4219   72.003   1.6855   77.436   3.8001   67.673   3.0290   87.776   2.1646   82.113   1.8444 5.662834 2.843859 
1 1 1   28    5    9 o   84.836   1.4446   71.859   1.7225   84.059   3.7417   61.452   3.1918   91.466   2.0454   78.206   2.0406 13.25984 2.889262 
1 1 1   28    5   10 o   26.980   2.9760   7.4162   1.1311   7.6554   2.4054   7.2038   2.1350   27.366   4.3948   26.595   4.0141 0.7714405 5.952068 
1 1 1   28    5   11 o   92.109   1.5732   85.244   2.0460   92.605   4.2547   78.425   3.9414   95.936   2.2175   88.282   2.2323 7.653809 3.146466 
1 1 1   28    5   12 o   55.402   1.7171   30.833   1.3372   32.738   2.9030   29.205   2.4791   56.961   2.5483   53.844   2.3021 3.116722 3.434157 
1 1 1   28    5   13 o   28.653   2.0945   8.3652   0.8311   10.878   1.7510   6.0948   1.5821   32.808   2.6686   24.498   3.2290 8.309942 4.188993 
1 1 1   28    5   14 f  121.160   1.6345  148.302   2.7938  142.528   5.7293  153.796   5.4528  118.809   2.4111  123.512   2.2074 -4.703461 3.268970 
1 1 1   28    5   15 o   76.796   1.4842   59.452   1.6116   58.356   3.1703   60.586   3.2778   76.080   2.0835   77.511   2.1144 -1.430817 2.968469 
1 1 1   28    5   16 o   23.449   3.4596   6.0597   1.1169   4.3438   2.4207   7.5295   2.0736   19.881   5.7575   27.018   3.8375 -7.136843 6.919183 
1 1 1   28    5   17 o   47.271   1.9376   22.413   1.2745   19.516   2.2426   26.226   2.9522   43.839   2.5577   50.704   2.9112 -6.865334 3.875203 
1 1 1   28    5   18 o   73.693   1.6606   55.318   1.7214   51.047   3.5359   59.369   3.3546   70.841   2.4956   76.546   2.1913 -5.704910 3.321122 
1 1 1   28    5   19 o   34.348   2.6031   12.313   1.2541   10.488   2.4945   14.159   2.5221   31.683   3.9366   37.012   3.4071 -5.329369 5.206290 
1 1 1   28    5   20 o   28.434   2.1819   8.2970   0.8723   9.7382   1.8708   7.0379   1.6343   30.750   3.0421   26.119   3.1285 4.630466 4.363702 
1 1 1   28    5   21 o   12.862   3.7829   0.7418   1.1458   1.2749   2.2856   0.2058   2.2979   13.609   5.4757   12.116   5.2210 1.493217 7.565891 
1 1 1   28    5   22 o   59.593   1.7520   35.813   1.4357   40.904   3.4468   32.179   2.4607   63.005   2.7353   56.182   2.1899 6.823177 3.503975 
1 1 1   28    5   23 o   28.382   2.6009   8.5248   1.0410   7.6339   1.9814   9.5109   2.1934   26.817   3.6944   29.948   3.6620 -3.130934 5.201825 
1 1 1   28    5   24 o   15.827   4.0827   2.6420   1.2010   3.3085   2.4299   1.9907   2.3747   17.025   5.8727   14.629   5.6731 2.396623 8.165337 
1 1 1   28    5   25 o   56.527   1.7890   33.075   1.4061   33.039   2.5467   33.119   3.1396   56.697   2.2459   56.357   2.7855 0.3403549 3.578091 
1 1 1   28    5   26 o   16.551   3.6337   3.1822   0.9355   2.3194   1.6650   4.2885   2.1350   14.346   4.8647   18.756   5.3991 -4.410405 7.267401 
1 1 1   28    5   27 o   17.914   3.5270   3.7164   1.0589   1.0598   1.9753   6.7860   2.2825   12.097   5.0066   23.731   4.9691 -11.63393 7.053954 
1 1 1   28    5   28 o   26.431   3.3065   8.2745   1.1842   6.3621   2.3839   10.162   2.3531   22.615   5.3480   30.247   3.8899 -7.631786 6.613054 
1 1 1   28    5   29 o   32.165   3.0578   11.916   1.3839   10.820   2.7863   12.998   2.7494   30.440   4.5767   33.889   4.0565 -3.449247 6.115652 
1 1 1   28    6    0 o   36.720   1.8164   13.660   0.9279   14.786   1.7357   12.368   1.9937   38.378   2.2613   35.061   2.8432 3.316814 3.632817 
1 1 1   28    6    1 o   69.396   1.5106   48.512   1.4715   51.379   2.8140   45.370   3.0843   71.572   1.9658   67.220   2.2942 4.351662 3.021196 
1 1 1   28    6    2 o   64.248   1.4194   41.325   1.2842   43.029   2.7433   39.825   2.4146   65.481   2.0947   63.014   1.9159 2.466938 2.838766 
1 1 1   28    6    3 f   65.353   1.4818   43.034   1.3621   38.815   2.7679   47.121   2.6819   62.172   2.2260   68.534   1.9566 -6.362785 2.963646 
1 1 1   28    6    4 o  110.623   1.6295  122.940   2.5484  123.236   5.1732  122.653   5.0227  110.747   2.3356  110.498   2.2728 0.2485886 3.258910 
1 1 1   28    6    5 o   64.295   1.5397   41.772   1.3862   45.573   2.6634   37.647   2.8907   67.388   1.9762   61.202   2.3616 6.185993 3.079401 
1 1 1   28    6    6 o   67.516   1.5539   45.817   1.4822   43.036   2.9430   48.639   2.9860   65.443   2.2485   69.588   2.1455 -4.145119 3.107856 
1 1 1   28    6    7 o   64.647   1.5922   42.599   1.4266   33.718   2.9000   51.198   2.8078   57.882   2.5051   71.411   1.9659 -13.52982 3.184388 
1 1 1   28    6    8 o   67.835   1.5885   46.266   1.5185   46.396   3.1949   46.148   2.8938   67.908   2.3524   67.762   2.1353 0.1461563 3.176957 
1 1 1   28    6    9 o   82.966   1.5738   69.122   1.8440   73.071   3.8431   65.480   3.5451   85.234   2.2544   80.698   2.1965 4.536842 3.147556 
1 1 1   28    6   10 o  104.042   1.6360  108.930   2.4046  109.222   4.6909  108.623   4.9336  104.202   2.2509  103.882   2.3746 0.3205566 3.271902 
1 1 1   28    6   11 o  121.501   1.7274  148.832   2.9660  142.762   5.9412  154.884   5.9228  119.005   2.4962  123.997   2.3883 -4.991386 3.454711 
1 1 1   28    6   12 o   51.084   1.6363   26.392   1.1750   29.798   2.3562   23.003   2.3439   54.408   2.1653   47.759   2.4539 6.649113 3.272657 
1 1 1   28    6   13 o   67.391   1.6868   45.812   1.6052   45.619   3.3085   45.994   3.1181   67.235   2.4604   67.547   2.3081 -0.3124390 3.373580 
1 1 1   28    6   14 o   18.853   2.9901   3.3913   1.0893   7.5479   1.8401  -2.6388   2.6696   27.207   3.3817   10.499   4.9322 16.70775 5.980145 
1 1 1   28    6   15 f   60.438   1.6510   36.848   1.4089   39.002   2.9460   34.873   2.7003   62.119   2.3713   58.758   2.2978 3.360813 3.301977 
1 1 1   28    6   16 o   70.151   1.6524   49.770   1.6318   50.350   3.4652   49.253   3.0843   70.493   2.4579   69.808   2.2091 0.6842499 3.304724 
1 1 1   28    6   17 o   33.985   2.3579   11.593   1.0830   17.870   2.5835   7.0625   1.8647   41.793   3.0909   26.177   3.5617 15.61587 4.715809 
1 1 1   28    6   18 o   15.594   3.8182   2.4629   1.0221   2.4699   1.8739   2.4545   2.2487   15.417   5.1608   15.771   5.6286 -0.3544312 7.636402 
1 1 1   28    6   19 o   48.872   1.9487   24.571   1.3322   22.134   2.7863   26.803   2.5528   46.437   3.0001   51.308   2.4878 -4.870743 3.897361 
1 1 1   28    6   20 o   21.349   3.4755   5.0449   1.0194   4.4605   1.8524   5.7600   2.2671   20.043   4.6980   22.655   5.1231 -2.612741 6.951069 
1 1 1   28    6   21 o   23.547   3.6991   6.3176   1.2058   7.5264   2.4115   5.1087   2.4115   26.045   4.8104   21.049   5.6207 4.996092 7.398158 
1 1 1   28    6   22 o   41.860   1.8442   18.026   1.0896   19.642   2.2118   16.457   2.1473   43.745   2.5281   39.975   2.6858 3.770397 3.688491 
1 1 1   28    6   23 o   20.427   3.7143   4.8724   1.0734   5.0596   1.9446   4.6418   2.3962   21.087   4.7282   19.766   5.7295 1.321411 7.428519 
1 1 1   28    6   24 o   19.716   3.8972   4.5040   1.2407   2.0091   2.4361   7.0932   2.5283   14.737   5.7396   24.696   5.2736 -9.959005 7.794494 
1 1 1   28    6   25 o   17.703   3.6700   3.4486   1.0886   1.0598   1.9907   6.3314   2.4023   12.368   5.0593   23.038   5.3177 -10.66992 7.339911 
1 1 1   28    6   26 o   20.064   3.8206   4.9811   1.1903   6.8506   2.2518   2.8846   2.5252   24.214   4.8208   15.915   5.9285 8.299439 7.641107 
1 1 1   28    6   27 o   19.449   4.1382   4.9041   1.2587   3.8369   2.5313   5.9597   2.5037   17.307   5.9917   21.591   5.7096 -4.284115 8.276470 
1 1 1   28    6   28 o   23.191   3.6861   6.5934   1.2521   3.6403   2.3101   10.088   2.7341   16.911   5.7301   29.471   4.6386 -12.55951 7.372281 
1 1 1   28    6   29 o   11.981   3.5480   0.9522   1.0230   1.5944   2.0367   0.3041   2.0552   12.907   5.1791   11.055   4.8507 1.852536 7.095958 
1 1 1   28    7    0 o   35.148   1.7692   12.687   0.8525   9.5693   1.7572   15.624   1.6558   30.837   2.8491   39.460   2.0981 -8.622904 3.538304 
1 1 1   28    7    1 o   33.755   2.1140   11.463   0.9998   13.981   2.1197   9.2160   1.8924   37.270   2.8437   30.239   3.1289 7.030693 4.228093 
1 1 1   28    7    2 o   32.632   2.1558   10.744   0.9930   11.505   1.9876   9.9840   1.9845   33.797   2.9405   31.468   3.1533 2.329567 4.311542 
1 1 1   28    7    3 o   72.868   1.3693   53.236   1.4099   56.694   2.8938   49.951   2.7494   75.175   1.9247   70.560   1.9483 4.614838 2.738685 
1 1 1   28    7    4 o   59.028   1.5003   35.042   1.2487   38.492   2.5160   31.642   2.4791   61.928   2.0314   56.129   2.2084 5.799290 3.000594 
1 1 1   28    7    5 o   67.239   1.4286   45.522   1.3353   44.043   2.9553   46.740   2.4361   66.212   2.2317   68.266   1.7843 -2.054161 2.857271 
1 1 1   28    7    6 o   46.924   1.7092   21.903   1.1216   25.264   2.5344   19.234   2.0122   50.106   2.5290   43.743   2.3000 6.363415 3.418469 
1 1 1   28    7    7 o   70.671   1.4961   50.174   1.4951   51.262   3.0228   49.109   2.9583   71.430   2.1160   69.913   2.1157 1.516396 2.992250 
1 1 1   28    7    8 o   71.566   1.5228   51.507   1.5385   52.184   2.9891   50.789   3.1703   72.065   2.0739   71.068   2.2305 0.9963150 3.045640 
1 1 1   28    7    9 o   73.297   1.6213   54.063   1.6400   53.923   3.7540   54.172   2.9123   73.157   2.5657   73.437   1.9828 -0.2790985 3.242590 
1 1 1   28    7   10 o   23.714   2.9046   5.8368   0.8886   5.8368   2.2364   5.8368   1.4746   23.402   4.9325   24.025   3.0688 -0.6231117 5.809234 
1 1 1   28    7   11 o   45.099   1.7736   20.534   1.1252   20.069   2.3716   20.954   2.1412   44.590   2.6593   45.609   2.3473 -1.019169 3.547109 
1 1 1   28    7   12 f   32.833   2.3000   10.854   1.0600   12.709   2.3347   9.3112   1.9415   35.374   3.3000   30.292   3.2046 5.082298 4.599967 
1 1 1   28    7   13 o   76.986   1.5334   59.665   1.6686   61.965   3.4222   57.477   3.2563   78.430   2.1817   75.542   2.1553 2.887077 3.066777 
1 1 1   28    7   14 o   11.894   3.4972   0.1267   1.0051  -1.0476   1.8708   1.4899   2.1719   9.6781   4.4023   14.110   5.4351 -4.432014 6.994328 
1 1 1   28    7   15 o  115.806   1.8222  135.844   2.9760  151.416   6.1225  121.117   5.7907  122.306   2.5029  109.307   2.6488 12.99853 3.644316 
1 1 1   28    7   16 o   14.289   3.3941   2.0447   0.8135   2.2702   1.5636   1.8002   1.6957   14.766   4.7062   13.811   4.8919 0.9551668 6.788189 
1 1 1   28    7   17 o   18.450   3.7569   3.5867   1.0762   5.5941   2.3869   1.9384   1.9599   22.441   5.3800   14.460   5.2453 7.980879 7.513883 
1 1 1   28    7   18 o   69.077   1.6770   48.255   1.6310   44.274   3.0413   52.860   3.5174   66.049   2.3023   72.105   2.4391 -6.056351 3.354064 
1 1 1   28    7   19 o   21.621   3.5519   5.2152   1.0673   4.7493   2.1658   5.6678   2.1043   20.576   5.2459   22.666   4.7900 -2.089865 7.103748 
1 1 1   28    7   20 o   18.644   3.7675   3.7801   1.0775   2.1811   1.9476   5.7600   2.4115   14.769   5.2415   22.519   5.4132 -7.750165 7.535004 
1 1 1   28    7   21 o   23.385   3.2812   5.9492   1.0136   6.2699   2.5129   5.7323   1.6988   23.387   5.4653   23.383   3.6326 0.3986359E-02 6.562435 
1 1 1   28    7   22 o   29.704   2.8272   9.3338   1.1675   6.9642   2.1258   12.220   2.5897   25.473   4.1726   33.934   3.8158 -8.460468 5.654317 
1 1 1   28    7   23 o   20.546   4.0071   5.0260   1.2372   3.6188   2.4668   6.4420   2.4822   17.643   5.9212   23.449   5.4006 -5.805948 8.014159 
1 1 1   28    7   24 o   22.514   3.6543   5.7804   1.1313   4.2609   1.9999   7.7599   2.6051   19.125   5.1237   25.902   5.2118 -6.776880 7.308576 
1 1 1   28    7   25 o   38.436   2.3810   16.442   1.1956   21.608   2.2610   10.644   2.5375   45.691   2.4742   31.182   4.0689 14.50951 4.762074 
1 1 1   28    7   26 o   31.364   2.6414   10.792   1.1211   9.9410   2.5928   11.440   1.9753   29.818   4.3476   32.910   3.0010 -3.091906 5.282763 
1 1 1   28    7   27 o   32.936   2.7860   12.162   1.2085   11.262   2.9460   12.789   2.0490   31.172   4.7255   34.700   2.9524 -3.528906 5.572043 
1 1 1   28    7   28 o   10.422   3.5388  -2.0112   1.3069  -2.7310   2.0828  -0.7987   3.5082   8.2981   4.0216   12.545   5.8239 -4.247007 7.077538 
1 1 1   28    7   29 o   50.284   2.1005   27.375   1.4658   31.442   2.8324   23.012   3.0382   54.597   2.5939   45.971   3.3045 8.626602 4.200961 
1 1 1   28    8    0 o   47.778   1.6485   22.996   1.1062   19.452   2.1688   26.686   2.2579   43.997   2.4648   51.559   2.1896 -7.562695 3.296909 
1 1 1   28    8    1 f   45.183   1.6688   20.483   1.0535   20.801   2.3255   20.220   1.9261   45.484   2.5564   44.881   2.1458 0.6034889 3.337624 
1 1 1   28    8    2 o   52.199   1.5139   27.374   1.1148   30.185   2.2702   24.662   2.1903   54.841   2.0698   49.557   2.2099 5.283455 3.027843 
1 1 1   28    8    3 o   23.357   2.6899   5.8551   0.8231   3.7847   1.7050   7.7875   1.5913   18.908   4.5557   27.806   2.8615 -8.897198 5.379772 
1 1 1   28    8    4 o   81.674   1.4256   66.079   1.6192   75.599   3.7478   58.838   2.8508   86.763   2.1598   76.585   1.8612 10.17797 2.851133 
1 1 1   28    8    5 o   75.092   1.4609   56.378   1.5454   63.252   3.3085   50.353   2.9000   79.367   2.0843   70.818   2.0475 8.548599 2.921746 
1 1 1   28    8    6 o   32.397   1.9609   10.585   0.8959   11.741   1.8278   9.4740   1.7572   34.142   2.6768   30.653   2.8663 3.489069 3.921867 
1 1 1   28    8    7 o   54.893   1.3940   30.290   1.0799   31.205   2.1074   29.328   2.2149   55.754   1.8899   54.033   2.0496 1.721161 2.787944 
1 1 1   28    8    8 o   42.064   1.8486   17.761   1.0953   16.398   2.0490   19.326   2.3531   40.347   2.5392   43.782   2.6874 -3.434647 3.697254 
1 1 1   28    8    9 o   64.690   1.4061   41.632   1.2745   47.985   2.8477   36.486   2.3071   69.103   2.0605   60.277   1.9137 8.825581 2.812119 
1 1 1   28    8   10 o   68.801   1.5604   47.535   1.5112   46.138   2.8385   49.124   3.2317   67.742   2.0951   69.859   2.3130 -2.116646 3.120826 
1 1 1   28    8   11 o   67.052   1.4741   45.226   1.3977   45.269   2.8140   45.183   2.7771   67.081   2.0974   67.022   2.0718 0.5889130E-01 2.948120 
1 1 1   28    8   12 o   43.584   1.7354   19.219   1.0638   20.294   2.0521   18.063   2.2088   44.878   2.2863   42.291   2.6114 2.586517 3.470827 
1 1 1   28    8   13 o   24.601   2.7360   6.4998   0.8791   7.8121   1.6128   4.9275   1.9323   27.764   2.9045   21.439   4.6376 6.324276 5.472097 
1 1 1   28    8   14 o   60.271   1.5797   36.173   1.3194   40.944   3.0874   32.612   2.3040   63.647   2.4254   56.895   2.0248 6.751812 3.159467 
1 1 1   28    8   15 o   24.631   3.1986   6.6740   1.0496   4.5373   2.2395   8.5586   1.9753   20.344   5.4092   28.918   3.4154 -8.573874 6.397228 
1 1 1   28    8   16 o   51.744   1.8328   26.820   1.3160   23.980   2.3040   30.603   3.0689   48.658   2.3675   54.831   2.7986 -6.172531 3.665674 
1 1 1   28    8   17 o   69.997   1.6785   49.462   1.6542   55.763   3.5635   44.003   3.0874   74.125   2.4037   65.870   2.3435 8.254234 3.357079 
1 1 1   28    8   18 o   29.097   2.5192   8.7873   1.0291   8.4664   2.1780   9.0747   1.9507   28.518   3.8188   29.676   3.2867 -1.158754 5.038380 
1 1 1   28    8   19 o   15.235   3.7463   2.2625   1.0297   3.1857   1.9384   1.2165   2.1965   17.019   5.2085   13.450   5.3861 3.568643 7.492603 
1 1 1   28    8   20 o   22.434   3.0219   5.7523   0.8859   3.7325   2.0337   7.3114   1.5698   18.217   5.2777   26.652   2.9450 -8.435711 6.043745 
1 1 1   28    8   21 o   14.299   4.0387   1.2384   1.2921   2.4392   2.1596  -0.5499   3.2164   15.423   5.5148   13.175   5.9019 2.248107 8.077474 
1 1 1   28    8   22 o   15.581   3.9569   2.5484   1.1113   2.3900   2.1443   2.7187   2.3071   15.199   5.4891   15.963   5.7008 -0.7639437 7.913858 
1 1 1   28    8   23 o   13.111   3.6714   1.0286   1.0701  -0.4485   2.0244   2.6849   2.2702   10.475   4.6876   15.747   5.6519 -5.272686 7.342826 
1 1 1   28    8   24 o   32.009   2.3762   10.792   1.0738   11.391   2.2487   10.245   2.0552   32.825   3.4253   31.194   3.2942 1.631321 4.752318 
1 1 1   28    8   25 o   45.590   2.1400   21.860   1.3504   22.180   3.0689   21.608   2.4115   45.616   3.3639   45.565   2.6463 0.5111694E-01 4.280002 
1 1 1   28    8   26 o   12.271   3.6940   0.7096   1.1136   0.0399   2.7648   1.1612   1.8647   12.346   5.5028   12.195   4.9298 0.1505823 7.388044 
1 1 1   28    8   27 o   21.223   3.5301   5.4462   1.0467   6.4328   2.1565   4.5158   2.0337   23.281   4.7956   19.165   5.1815 4.116161 7.060159 
1 1 1   28    8   28 o   54.851   1.8498   31.710   1.4274   31.396   3.0167   31.992   2.7095   54.423   2.7715   55.280   2.4507 -0.8563614 3.699648 
1 1 1   28    8   29 o   20.770   5.0069   5.9586   1.4775   8.9948   5.5603   4.8599   2.0122   21.857   8.6302   19.682   5.0790 2.174883 10.01387 
1 1 1   28    9    0 o   54.024   1.5842   29.351   1.2050   30.164   2.3101   28.465   2.5190   54.820   2.1070   53.228   2.3663 1.591885 3.168422 
1 1 1   28    9    1 o   36.456   2.0127   13.420   1.0329   11.867   2.0552   14.988   2.0767   34.317   2.9944   38.595   2.6903 -4.278114 4.025473 
1 1 1   28    9    2 o   65.427   1.5099   42.858   1.3922   48.559   2.9430   37.739   2.6419   69.547   2.1158   61.307   2.1547 8.240086 3.019801 
1 1 1   28    9    3 o   50.120   1.6382   25.058   1.1488   27.473   2.5713   23.108   2.0767   52.271   2.4595   47.969   2.1646 4.302868 3.276410 
1 1 1   28    9    4 o   68.549   1.4534   47.073   1.4054   52.227   2.9491   42.381   2.6849   72.127   2.0444   64.971   2.0663 7.156059 2.906718 
1 1 1   28    9    5 o   54.454   1.3690   29.583   1.0437   31.961   2.3224   27.642   1.8954   56.416   2.0583   52.491   1.8055 3.925159 2.737938 
1 1 1   28    9    6 o   34.085   2.1975   11.814   1.0466   9.5816   2.0675   14.104   2.1197   30.772   3.3593   37.397   2.8340 -6.625000 4.395027 
1 1 1   28    9    7 o   53.404   1.6613   28.742   1.2448   23.707   2.4023   34.158   2.5835   48.524   2.4754   58.285   2.2163 -9.761124 3.322593 
1 1 1   28    9    8 o   65.543   1.4569   42.572   1.3188   48.015   3.1181   38.581   2.2856   69.092   2.2565   61.994   1.8434 7.098885 2.913702 
1 1 1   28    9    9 o   74.136   1.5875   55.222   1.6582   56.522   3.5144   54.061   3.1396   74.941   2.3447   73.331   2.1407 1.610550 3.174975 
1 1 1   28    9   10 o   78.431   1.6105   61.980   1.7834   59.898   3.6372   63.984   3.4990   77.119   2.3582   79.744   2.1939 -2.624847 3.220923 
1 1 1   28    9   11 o   86.323   1.4839   74.343   1.7901   82.274   4.0366   68.023   3.2164   90.390   2.2329   82.256   1.9551 8.133835 2.967849 
1 1 1   28    9   12 o   64.405   1.5682   40.995   1.3914   48.061   3.3423   35.955   2.3839   69.025   2.4211   59.785   1.9937 9.239914 3.136331 
1 1 1   28    9   13 o   44.596   1.6498   20.077   1.0398   19.486   2.0951   20.659   2.0644   43.935   2.3843   45.257   2.2807 -1.321667 3.299505 
1 1 1   28    9   14 o   21.331   3.3101   4.8713   0.9554   4.6264   1.6927   5.1886   2.1934   20.821   4.2121   21.842   5.1073 -1.021536 6.620132 
1 1 1   28    9   15 o   75.166   1.5867   57.211   1.6816   61.105   3.3208   53.216   3.4068   77.800   2.1342   72.532   2.3485 5.267784 3.173382 
1 1 1   28    9   16 o   14.171   3.6659   1.7911   0.9276   2.1135   2.2610   1.5667   1.5729   15.259   5.6241   13.083   4.7036 2.175788 7.331717 
1 1 1   28    9   17 o   65.714   1.6960   43.836   1.5746   43.263   3.0597   44.443   3.2440   65.295   2.3430   66.133   2.4526 -0.8382111 3.391909 
1 1 1   28    9   18 o   35.054   2.2305   12.147   1.0496   15.529   2.7464   10.055   1.6988   38.723   3.5462   31.385   2.7064 7.337685 4.460979 
1 1 1   28    9   19 o   30.313   2.4944   9.4717   1.0606   7.8766   1.9476   11.379   2.3286   27.530   3.5373   33.096   3.5179 -5.565750 4.988846 
1 1 1   28    9   20 o   29.570   3.0512   9.6522   1.1835   6.4758   2.3716   12.816   2.3624   24.017   5.0922   35.124   3.3629 -11.10666 6.102461 
1 1 1   28    9   21 o   29.926   2.3955   9.2393   1.0025   7.8674   1.7971   10.970   2.2671   27.488   3.2690   32.364   3.5026 -4.875999 4.791070 
1 1 1   28    9   22 o   19.086   3.8112   4.1684   1.0337   4.5005   2.6327   3.9537   1.7019   19.467   6.0930   18.705   4.5799 0.7620869 7.622301 
1 1 1   28    9   23 o   39.291   1.8425   16.044   1.0032   14.961   2.2057   16.948   1.8401   37.913   2.9089   40.669   2.2623 -2.756264 3.685059 
1 1 1   28    9   24 o   44.898   2.4110   21.460   1.5036   16.374   2.9092   26.901   3.1119   39.122   3.7181   50.674   3.0705 -11.55237 4.822056 
1 1 1   28    9   25 o   27.853   3.4880   8.9445   1.3430   9.9072   2.7863   8.0486   2.5928   29.597   4.7071   26.110   5.1484 3.486921 6.975915 
1 1 1   28    9   26 o   21.058   3.6560   5.2539   1.1421   2.5252   2.0244   8.7859   2.6204   14.882   5.3376   27.234   4.9974 -12.35282 7.311923 
1 1 1   28    9   27 o   25.639   3.3067   7.5528   1.1340   7.0441   1.9599   8.2514   2.6911   25.275   3.8773   26.003   5.3577 -0.7285480 6.613494 
1 1 1   28    9   28 o   15.239   4.0865   2.7638   1.2080   3.2686   2.5897   2.3224   2.2641   16.109   6.0032   14.369   5.5462 1.740382 8.172993 
1 1 1   28    9   29 o   30.277   4.2061   11.756   1.4783   12.607   4.4698   11.336   2.2088   28.458   7.6762   32.096   3.4409 -3.637247 8.412143 
1 1 1   28   10    0 o   59.628   1.5121   35.700   1.2749   35.156   2.5590   36.240   2.5405   59.172   2.1623   60.083   2.1142 -0.9110298 3.024126 
1 1 1   28   10    1 o  105.536   1.5847  111.947   2.3631  107.237   4.7493  116.610   4.7032  103.314   2.2985  107.759   2.1823 -4.445053 3.169451 
1 1 1   28   10    2 o   19.838   2.6258   4.3945   0.6609   2.6757   1.5913   5.6156   1.1305   16.040   4.6755   23.636   2.3915 -7.596189 5.251587 
1 1 1   28   10    3 o   32.300   2.1810   10.709   0.9680   8.9242   2.0859   12.254   1.8063   29.703   3.5113   34.897   2.5881 -5.194225 4.362022 
1 1 1   28   10    4 o   85.846   1.5748   74.103   1.9099   70.932   3.8431   77.236   3.7970   84.008   2.2873   87.684   2.1651 -3.676514 3.149560 
1 1 1   28   10    5 o   33.455   2.0553   11.347   0.9578   11.925   1.7756   10.669   2.0797   34.416   2.5796   32.493   3.2003 1.922787 4.110504 
1 1 1   28   10    6 o   59.455   1.6705   35.668   1.3907   28.825   2.6880   43.005   2.8815   53.505   2.5119   65.405   2.2028 -11.90055 3.340995 
1 1 1   28   10    7 o   14.011   3.6321   1.5355   0.9353   2.5620   2.1811   0.7649   1.6374   16.301   5.5678   11.720   4.6657 4.580974 7.264198 
1 1 1   28   10    8 o   46.413   1.6990   21.671   1.1137   21.243   2.1504   22.131   2.3101   45.946   2.3401   46.881   2.4639 -0.9344406 3.398059 
1 1 1   28   10    9 o   50.625   1.5536   25.842   1.1074   22.822   2.1965   28.914   2.2333   47.619   2.3063   53.631   2.0821 -6.011654 3.107122 
1 1 1   28   10   10 o   60.665   1.5426   37.072   1.3096   36.600   2.8447   37.475   2.4269   60.274   2.3598   61.056   1.9874 -0.7823219 3.085203 
1 1 1   28   10   11 o   18.200   3.3169   3.5849   0.8872   2.3224   1.9722   4.6172   1.6128   15.477   5.2944   20.923   3.9972 -5.445836 6.633875 
1 1 1   28   10   12 o   16.934   3.8916   2.9345   1.0672   2.7894   2.2456   3.0659   2.0337   16.735   5.6495   17.133   5.3536 -0.3978882 7.783218 
1 1 1   28   10   13 o   78.843   1.6042   62.555   1.7753   65.050   3.8646   60.435   3.2840   80.249   2.4079   77.437   2.1204 2.811378 3.208426 
1 1 1   28   10   14 o   11.986   3.7005  -0.2644   1.1767  -0.5284   2.1873   0.0430   2.5467   11.190   4.9496   12.783   5.5023 -1.592476 7.400931 
1 1 1   28   10   15 o   62.386   1.5399   39.304   1.3574   38.529   2.6358   40.126   2.7986   61.765   2.1337   63.007   2.2209 -1.241535 3.079767 
1 1 1   28   10   16 o   53.606   1.7055   28.945   1.2853   25.258   2.3747   33.294   2.8017   49.920   2.3784   57.293   2.4451 -7.372261 3.411052 
1 1 1   28   10   17 o   41.721   1.7615   17.589   1.0217   18.816   2.3316   16.632   1.8186   42.941   2.7149   40.500   2.2452 2.440880 3.523036 
1 1 1   28   10   18 o   12.333   3.6153   0.6358   1.0350   0.9431   1.9200   0.2765   2.2456   12.465   5.0174   12.201   5.2065 0.2643833 7.230654 
1 1 1   28   10   19 o   55.428   1.8310   31.042   1.4105   34.692   3.2563   28.253   2.4883   58.172   2.7989   52.683   2.3616 5.488483 3.662065 
1 1 1   28   10   20 o   24.666   2.8545   6.5299   0.9639   7.7414   1.9814   5.3821   1.8770   27.196   3.6428   22.137   4.3958 5.059772 5.709045 
1 1 1   28   10   21 o   11.798   3.5937  -0.2154   1.1177   1.5821   2.4637  -1.7080   2.0459   14.286   5.7112   9.3109   4.3634 4.974974 7.187302 
1 1 1   28   10   22 f   16.990   3.8261   3.0801   1.0784   1.4408   1.9292   5.1579   2.4453   13.104   5.1069   20.876   5.6987 -7.771596 7.652164 
1 1 1   28   10   23 o   16.587   3.9516   3.1151   1.1089   3.6680   2.1934   2.5498   2.2426   17.701   5.5657   15.473   5.6110 2.227558 7.903189 
1 1 1   28   10   24 o   19.916   4.0125   4.8017   1.1850   4.6909   2.3747   4.9121   2.3654   19.678   5.7037   20.153   5.6453 -0.4757862 8.025082 
1 1 1   28   10   25 o   63.500   1.8886   42.208   1.6718   44.003   3.1027   40.111   3.6250   65.240   2.3779   61.761   2.9347 3.478954 3.777169 
1 1 1   28   10   26 o   33.319   2.6980   12.285   1.2401   9.0010   2.3900   15.827   2.5774   28.318   4.2200   38.321   3.3629 -10.00311 5.396051 
1 1 1   28   10   27 o   25.083   3.8436   7.7519   1.3300   6.0795   2.5498   9.5754   2.7802   21.884   5.7504   28.282   5.1016 -6.397902 7.687212 
1 1 1   28   10   28 o   16.690   4.3049   3.6155   1.3217   3.5881   2.6235   3.6434   2.6634   16.644   6.0656   16.736   6.1104 -0.9125710E-01 8.609787 
1 1 1   28   10   29 o   30.035   4.8120   14.527   2.2327   7.8029   5.7508   18.794   3.6495   20.216   8.4652   39.854   4.5786 -19.63850 9.624082 
1 1 1   28   11    0 o   18.726   3.4045   3.6390   0.9804   5.7876   1.9999   1.5729   1.9231   23.486   4.4199   13.967   5.1795 9.518623 6.808972 
1 1 1   28   11    1 o   76.860   1.5466   58.911   1.6656   54.046   3.0259   64.868   3.7048   73.373   2.0620   80.346   2.3055 -6.972618 3.093120 
1 1 1   28   11    2 o   70.589   1.5119   50.040   1.5088   50.101   3.0628   49.981   2.9737   70.627   2.1683   70.551   2.1075 0.7593536E-01 3.023729 
1 1 1   28   11    3 o  101.965   1.5709  104.073   2.2539  111.384   4.8691   97.772   4.1963  105.266   2.3128   98.664   2.1266 6.602333 3.141856 
1 1 1   28   11    4 o   28.317   2.3918   8.3709   0.9142   10.414   1.7326   6.0887   1.9354   32.153   2.6943   24.482   3.9526 7.670639 4.783583 
1 1 1   28   11    5 o   76.268   1.4069   58.400   1.5141   52.602   2.9460   64.530   3.1150   72.367   2.0355   80.169   1.9428 -7.802200 2.813835 
1 1 1   28   11    6 o   85.425   1.4713   73.356   1.7764   70.128   3.5420   76.603   3.5635   83.531   2.1202   87.319   2.0405 -3.787819 2.942598 
1 1 1   28   11    7 o   38.261   2.0409   14.971   1.0778   10.952   2.1105   19.166   2.2026   32.901   3.2073   43.621   2.5247 -10.72013 4.081832 
1 1 1   28   11    8 o   33.055   2.1806   11.054   1.0178   11.293   1.9907   10.804   2.0828   33.432   2.9771   32.677   3.1870 0.7553864 4.361206 
1 1 1   28   11    9 o   68.585   1.4596   47.201   1.4051   48.587   3.0505   46.019   2.6051   69.492   2.1949   67.678   1.9246 1.813911 2.919160 
1 1 1   28   11   10 o  107.295   1.6405  116.096   2.4552  117.209   4.4974  114.757   5.4067  107.939   2.0833  106.651   2.5348 1.287743 3.281034 
1 1 1   28   11   11 f  100.652   1.4724  101.980   2.0951  105.161   4.1902   98.799   4.1902  102.233   2.0493   99.072   2.1147 3.160439 2.944806 
1 1 1   28   11   12 o   61.372   1.5516   38.464   1.3201   46.688   2.6204   30.115   2.6604   68.127   1.9232   54.617   2.4354 13.50935 3.103237 
1 1 1   28   11   13 o   16.034   3.5659   2.6726   0.9069   2.9829   1.6835   2.3101   1.9661   16.705   4.7895   15.363   5.2842 1.341957 7.131756 
1 1 1   28   11   14 o   46.475   1.7138   21.959   1.1147   20.398   2.3624   23.353   2.1105   44.856   2.6333   48.095   2.1940 -3.239719 3.427548 
1 1 1   28   11   15 o   28.416   3.2575   9.3267   1.1780   3.6649   2.3347   15.093   2.3777   18.396   5.7338   38.435   3.0932 -20.03836 6.514912 
1 1 1   28   11   16 o   36.054   2.0098   13.391   1.0078   11.707   2.1289   14.905   1.9139   33.799   3.1493   38.309   2.4979 -4.510357 4.019676 
1 1 1   28   11   17 o   22.023   3.7103   5.4750   1.1540   4.1472   2.4238   6.6816   2.2026   19.266   5.8099   24.780   4.6164 -5.513691 7.420667 
1 1 1   28   11   18 o   28.735   2.5459   8.5129   1.0211   9.2774   2.3040   7.9042   1.8340   29.803   3.8653   27.666   3.3145 2.137608 5.091838 
1 1 1   28   11   19 f   27.428   2.4625   7.8152   0.9541   8.1592   1.9814   7.4957   1.8401   27.993   3.5392   26.864   3.4249 1.128531 4.925018 
1 1 1   28   11   20 o   77.745   1.7982   61.903   1.9708   60.727   4.1011   62.991   3.7939   76.947   2.6649   78.544   2.4152 -1.596970 3.596488 
1 1 1   28   11   21 o   31.414   2.5295   10.399   1.1014   13.560   2.3531   7.6186   2.0705   36.039   3.2647   26.788   3.8646 9.251049 5.058977 
1 1 1   28   11   22 o   20.419   3.9254   4.9099   1.1787   3.8461   2.2917   6.0365   2.4269   18.130   5.6868   22.708   5.4126 -4.578758 7.850839 
1 1 1   28   11   23 o   20.271   3.9696   4.9224   1.1888   4.0427   2.8201   5.5634   2.0552   18.473   6.3310   22.070   4.7905 -3.597034 7.939180 
1 1 1   28   11   24 f   27.184   2.8239   8.1478   1.0466   9.6522   2.1228   6.6847   2.0644   30.054   3.5316   24.314   4.4075 5.739941 5.647809 
1 1 1   28   11   25 o   41.601   2.3186   18.909   1.2973   14.795   2.8416   22.364   2.3869   36.835   3.8572   46.367   2.5740 -9.531498 4.637134 
1 1 1   28   11   26 o   25.537   3.3218   7.6524   1.1496   8.3896   2.4822   7.0164   2.1412   26.576   4.8498   24.499   4.5405 2.077635 6.643557 
1 1 1   28   11   27 o   32.993   2.5248   11.870   1.1776   12.190   2.4054   11.563   2.3071   33.405   3.6003   32.581   3.5406 0.8246880 5.049509 
1 1 1   28   11   28 o   30.789   2.8844   10.993   1.1648   12.930   2.1688   8.7460   2.5160   34.633   3.1311   26.945   4.8450 7.687983 5.768726 
1 1 1   28   11   29 f   17.560   4.8385   4.4167   1.8147   3.0628   4.6787   5.2746   2.9645   16.140   7.1770   18.981   6.4911 -2.840675 9.676966 
1 1 1   28   12    0 o   39.161   1.8879   15.424   1.0433   17.040   2.1596   13.913   2.0183   41.149   2.6242   37.173   2.7147 3.975368 3.775717 
1 1 1   28   12    1 o   26.546   2.1252   7.1553   0.7901   6.1532   1.6036   8.1285   1.5575   24.682   3.2484   28.409   2.7412 -3.727034 4.250452 
1 1 1   28   12    2 o   53.602   1.5483   29.005   1.1632   26.779   2.4422   31.030   2.2211   51.607   2.3662   55.597   1.9975 -3.989437 3.096567 
1 1 1   28   12    3 o   54.840   1.5976   30.242   1.2326   30.010   2.6112   30.450   2.3347   54.624   2.3902   55.056   2.1203 -0.4321747 3.195108 
1 1 1   28   12    4 o   85.906   1.4574   74.125   1.7678   67.999   3.4591   80.529   3.6157   82.268   2.1023   89.544   2.0190 -7.276085 2.914792 
1 1 1   28   12    5 o   20.437   3.4927   4.4465   0.9990   5.0411   2.0828   3.8984   1.9200   21.748   4.9053   19.127   4.9735 2.621025 6.985492 
1 1 1   28   12    6 o   56.623   1.5041   33.054   1.1594   25.596   2.4791   39.607   2.1780   50.419   2.4585   62.827   1.7334 -12.40790 3.008134 
1 1 1   28   12    7 o   22.580   3.1468   5.3271   0.9849   8.2114   2.1658   2.9215   1.8063   28.420   3.8103   16.741   5.0090 11.67867 6.293521 
1 1 1   28   12    8 o   51.761   1.5372   26.880   1.1151   27.802   2.4422   26.106   2.0521   52.555   2.3235   50.968   2.0131 1.586464 3.074307 
1 1 1   28   12    9 o   63.068   1.7176   40.360   1.5167   34.194   3.0536   46.446   3.0136   58.209   2.6229   67.928   2.2183 -9.719021 3.435191 
1 1 1   28   12   10 o   62.564   1.6789   39.457   1.4852   38.415   2.9491   40.514   2.9921   61.729   2.3888   63.399   2.3598 -1.669537 3.357773 
1 1 1   28   12   11 o   30.416   2.6268   9.6722   1.0681   8.1346   2.4730   10.841   1.8801   28.111   4.3986   32.721   2.8728 -4.610212 5.253627 
1 1 1   28   12   12 o   27.948   2.8011   7.9047   1.0855   9.0870   2.5405   7.0226   1.8954   29.686   4.2790   26.210   3.6158 3.475597 5.602129 
1 1 1   28   12   13 o   37.910   1.7021   14.665   0.9000   12.116   1.8217   17.154   1.7787   34.583   2.6338   41.237   2.1566 -6.654362 3.404119 
1 1 1   28   12   14 o   16.433   3.6130   2.8567   0.9296   3.0536   1.7940   2.6450   1.9292   16.870   4.9795   15.996   5.2364 0.8746967 7.225990 
1 1 1   28   12   15 o   74.568   1.7635   56.219   1.8498   59.640   3.9967   53.272   3.4437   76.622   2.6080   72.513   2.3746 4.109512 3.527085 
1 1 1   28   12   16 o   41.637   2.2492   17.853   1.3170   15.557   2.6112   20.189   2.6573   38.865   3.3593   44.409   2.9918 -5.543762 4.498471 
1 1 1   28   12   17 o   35.661   1.9561   12.990   0.9852   13.028   2.0306   12.955   1.9139   35.690   2.8448   35.632   2.6856 0.5782700E-01 3.912201 
1 1 1   28   12   18 o   10.938   3.3198   0.0205   0.9357  -0.5990   1.9169   0.6113   1.8278   10.201   4.5633   11.675   4.8231 -1.474849 6.639693 
1 1 1   28   12   19 o   24.372   3.4880   6.6307   1.1788   4.6326   2.3378   8.6630   2.3777   20.133   5.6033   28.611   4.1553 -8.477139 6.975975 
1 1 1   28   12   20 f   29.806   2.3453   9.3165   0.9526   8.7644   2.1995   9.7382   1.6804   28.831   3.8145   30.781   2.7296 -1.949322 4.690571 
1 1 1   28   12   21 o   37.150   1.9744   14.385   1.0183   12.850   2.1842   15.726   1.9077   35.134   3.1084   39.165   2.4355 -4.031654 3.948872 
1 1 1   28   12   22 o   50.894   1.9972   26.844   1.4358   28.610   2.9798   25.203   2.7709   52.498   2.8380   49.291   2.8108 3.207550 3.994396 
1 1 1   28   12   23 o   29.660   2.9136   9.5263   1.2087   9.7444   2.2548   9.2744   2.6051   30.228   3.7298   29.093   4.4771 1.134951 5.827158 
1 1 1   28   12   24 o   14.726   3.9728   2.2130   1.1502   1.9661   2.4975   2.4238   2.1320   14.514   5.7671   14.939   5.4656 -0.4252748 7.945594 
1 1 1   28   12   25 o   31.824   2.8472   11.098   1.2732   11.965   2.7740   10.362   2.3531   32.820   4.2261   30.827   3.8167 1.993582 5.694470 
1 1 1   28   12   26 o   32.725   2.6302   11.736   1.2134   10.801   2.2856   12.795   2.5866   31.403   3.6390   34.047   3.7987 -2.643156 5.260465 
1 1 1   28   12   27 o   20.052   3.8657   5.1389   1.1253   4.6418   2.7064   5.4927   1.9261   18.624   6.2021   21.480   4.6161 -2.856575 7.731429 
1 1 1   28   12   28 f   50.043   2.2279   26.711   1.5059   29.098   3.7171   25.086   2.5313   51.304   3.6227   48.783   2.5945 2.520481 4.455894 
1 1 1   28   13    0 f   61.839   1.5406   38.419   1.3469   38.197   2.7249   38.637   2.6634   61.658   2.2097   62.020   2.1472 -0.3616982 3.081115 
1 1 1   28   13    1 o   65.612   1.4388   43.231   1.3348   42.000   2.6604   44.470   2.6788   64.672   2.0568   66.552   2.0125 -1.880325 2.877640 
1 1 1   28   13    2 o   70.682   1.4789   50.022   1.4728   46.888   2.7648   53.594   3.1519   68.331   2.0231   73.033   2.1578 -4.702255 2.957886 
1 1 1   28   13    3 o   48.930   1.6072   24.072   1.1120   24.727   2.2456   23.430   2.2026   49.590   2.2642   48.270   2.2815 1.319500 3.214349 
1 1 1   28   13    4 o   37.672   1.7573   14.266   0.9327   16.257   1.9538   12.448   1.7848   40.188   2.4308   35.155   2.5385 5.032539 3.514660 
1 1 1   28   13    5 o   78.700   1.4560   62.634   1.5975   57.744   3.4314   66.893   2.9891   75.769   2.2644   81.632   1.8308 -5.863594 2.911941 
1 1 1   28   13    6 o   75.793   1.4748   57.711   1.5790   58.475   3.2594   56.992   3.0628   76.270   2.1367   75.315   2.0333 0.9553680 2.949583 
1 1 1   28   13    7 o   92.018   1.4724   85.064   1.8893   85.571   4.1902   84.649   3.4406   92.222   2.2718   91.814   1.8737 0.4085312 2.944798 
1 1 1   28   13    8 o   38.050   1.9421   14.640   1.0420   15.154   2.0244   14.094   2.1473   38.758   2.6117   37.343   2.8751 1.414478 3.884226 
1 1 1   28   13    9 o   25.114   3.0618   6.7714   1.0272   8.8228   2.0152   4.6387   2.0951   29.464   3.4198   20.765   5.0797 8.699543 6.123629 
1 1 1   28   13   10 o  100.442   1.5185  101.605   2.1551   99.951   4.3868  103.204   4.2363   99.621   2.2018  101.264   2.0917 -1.643234 3.036938 
1 1 1   28   13   11 o   67.632   1.5135   45.931   1.4430   42.790   2.7187   49.484   3.0751   65.188   2.0853   70.076   2.1941 -4.887856 3.026956 
1 1 1   28   13   12 o   35.240   1.9842   12.684   0.9568   17.603   2.0582   8.4111   1.7879   41.728   2.4663   28.753   3.1091 12.97469 3.968472 
1 1 1   28   13   13 o   62.533   1.6791   39.426   1.4790   41.693   3.1642   37.435   2.7771   64.191   2.4647   60.876   2.2809 3.314663 3.358153 
1 1 1   28   13   14 o   27.733   3.1436   8.5070   1.1320   4.9674   2.2764   12.008   2.2518   21.220   5.3592   34.245   3.2877 -13.02497 6.287284 
1 1 1   28   13   15 o   23.814   2.6450   5.9844   0.8570   4.8169   1.6988   7.1731   1.7295   21.183   4.1580   26.444   3.2702 -5.260704 5.289917 
1 1 1   28   13   16 o   23.105   3.1600   5.8021   0.9946   6.1901   1.9937   5.4159   1.9845   23.947   4.3207   22.262   4.6125 1.685009 6.320094 
1 1 1   28   13   17 o   38.123   2.3139   14.854   1.2350   18.291   2.7218   11.999   2.2610   42.140   3.2295   34.105   3.3147 8.035011 4.627846 
1 1 1   28   13   18 o   11.368   3.6213  -0.4269   1.0561  -0.4393   1.5882  -0.4024   3.1519   9.4072   4.1824   13.329   5.9129 -3.922018 7.242550 
1 1 1   28   13   19 o   47.009   2.0134   22.793   1.3309   25.648   2.6726   19.962   2.6511   50.028   2.6711   43.991   3.0133 6.037468 4.026785 
1 1 1   28   13   20 o   53.550   1.7701   29.372   1.3348   29.454   2.8201   29.298   2.5344   53.554   2.6330   53.546   2.3665 0.7198334E-02 3.540202 
1 1 1   28   13   21 o   27.260   3.4593   8.5373   1.2566   6.2699   2.6726   10.549   2.3716   22.993   5.8069   31.526   3.7613 -8.532755 6.918621 
1 1 1   28   13   22 o   19.814   3.5021   4.5090   0.9828   5.6801   2.1258   3.5021   1.8278   22.220   4.9144   17.408   4.9906 4.812469 7.004125 
1 1 1   28   13   23 o   10.544   3.2656   0.0026   0.9067  -0.0184   2.1074   0.0184   1.5913   11.180   4.9087   9.9087   4.3082 1.270952 6.531157 
1 1 1   28   13   24 o   19.828   3.0701   4.6679   0.9197   1.7787   1.9261   7.3083   1.7603   13.476   5.1382   26.179   3.3619 -12.70312 6.140290 
1 1 1   28   13   25 o   29.814   2.4632   9.6224   1.0302   8.6016   2.1043   10.601   2.0183   28.089   3.7458   31.539   3.1997 -3.449472 4.926356 
1 1 1   28   13   26 o   35.110   2.6846   13.563   1.3317   13.569   2.7279   13.557   2.6020   35.036   3.8931   35.184   3.6976 -0.1487541 5.369245 
1 1 1   28   13   27 o   48.618   2.1307   25.365   1.4591   23.240   2.9460   27.451   2.8907   46.420   3.1732   50.817   2.8443 -4.396057 4.261381 
1 1 1   28   13   28 o   26.555   4.9158   10.668   1.9701   8.5954   5.3330   11.882   3.1242   21.683   8.4825   31.427   4.9707 -9.744078 9.831560 
1 1 1   28   14    0 o   78.627   1.5152   62.349   1.6623   59.495   3.6096   64.785   3.0812   76.916   2.3464   80.338   1.9177 -3.421608 3.030379 
1 1 1   28   14    1 o   74.838   1.4532   56.236   1.5355   56.850   3.1857   55.665   2.9645   75.222   2.1175   74.454   1.9908 0.7683258 2.906410 
1 1 1   28   14    2 o  106.990   1.5744  115.051   2.3769  115.959   4.9551  114.214   4.5681  107.374   2.3074  106.605   2.1425 0.7686691 3.148733 
1 1 1   28   14    3 o   49.413   1.6103   24.610   1.1069   24.048   2.4515   25.074   2.0183   48.866   2.5083   49.959   2.0199 -1.093140 3.220537 
1 1 1   28   14    4 o   57.018   1.6223   32.745   1.2971   32.161   2.7863   33.254   2.4269   56.515   2.4651   57.521   2.1096 -1.005859 3.244530 
1 1 1   28   14    5 o   73.062   1.5057   53.560   1.5523   59.114   3.2440   48.464   2.9768   76.690   2.1150   69.434   2.1436 7.256233 3.011375 
1 1 1   28   14    6 o   31.937   1.9664   10.399   0.8747   8.4603   1.7664   12.300   1.7326   28.929   3.0530   34.946   2.4790 -6.017189 3.932711 
1 1 1   28   14    7 o   21.599   3.1647   4.9328   0.9340   4.1902   1.7695   5.7631   1.9784   19.832   4.5546   23.365   4.3951 -3.532967 6.329343 
1 1 1   28   14    8 o   44.339   1.8792   19.829   1.1769   18.383   2.2794   21.372   2.4330   42.668   2.6711   46.011   2.6440 -3.342800 3.758392 
1 1 1   28   14    9 o   11.443   3.4738  -0.0667   1.0155  -0.5437   2.1443   0.3625   1.9292   11.121   4.9122   11.765   4.9133 -0.6443167 6.947657 
1 1 1   28   14   10 o   65.812   1.5371   43.520   1.4251   45.717   3.0413   41.583   2.6819   67.352   2.2577   64.271   2.0864 3.081650 3.074140 
1 1 1   28   14   11 o   39.063   2.0308   15.536   1.1143   13.406   2.2180   17.685   2.2395   36.327   3.0528   41.799   2.6789 -5.472172 4.061504 
1 1 1   28   14   12 o   24.752   2.7716   6.0812   0.9196   7.5848   2.4023   5.1487   1.4899   27.045   4.4413   22.460   3.3168 4.584602 5.543165 
1 1 1   28   14   13 o   68.477   1.5774   47.345   1.5266   45.017   2.9798   49.791   3.1304   66.752   2.2320   70.203   2.2295 -3.451019 3.154795 
1 1 1   28   14   14 o   74.359   1.5581   55.798   1.6355   60.251   3.4283   51.736   3.1273   77.184   2.2209   71.535   2.1859 5.649513 3.116138 
1 1 1   28   14   15 o   45.846   2.0442   21.386   1.3205   23.375   2.8293   19.645   2.4760   47.814   2.9587   43.877   2.8215 3.936272 4.088382 
1 1 1   28   14   16 o   20.298   3.2615   4.5056   0.9071   4.7032   2.0152   4.3438   1.6497   20.604   4.9457   19.992   4.2531 0.6127090 6.522932 
1 1 1   28   14   17 o   33.403   2.2967   11.537   1.0589   11.747   1.8954   11.271   2.3992   33.880   2.7972   32.926   3.6434 0.9547653 4.593345 
1 1 1   28   14   18 o   10.888   3.5333  -1.4180   1.1711  -2.4730   1.9876   0.0952   2.8508   8.5597   4.0982   13.217   5.7568 -4.657220 7.066515 
1 1 1   28   14   19 o   46.181   1.8234   22.160   1.1640   18.045   2.4238   25.961   2.2395   41.854   2.8956   50.509   2.2169 -8.654739 3.646794 
1 1 1   28   14   20 o   42.303   2.2368   18.614   1.3249   22.708   2.7986   14.933   2.5160   46.808   2.9894   37.799   3.3281 9.008846 4.473578 
1 1 1   28   14   21 o   35.442   2.4846   13.261   1.2437   12.945   2.5344   13.566   2.4422   34.968   3.6239   35.915   3.4000 -0.9477768 4.969169 
1 1 1   28   14   22 o   41.014   2.4322   17.615   1.3948   19.710   3.1396   15.941   2.5098   43.053   3.6462   38.974   3.2198 4.078434 4.864369 
1 1 1   28   14   23 o   39.997   2.1866   16.707   1.2099   15.950   2.1350   17.698   2.7924   39.173   2.7251   40.821   3.4203 -1.648205 4.373197 
1 1 1   28   14   24 o   13.553   4.1312   0.2456   1.5464   2.2088   2.5989  -2.6388   3.8185   14.922   5.8976   12.184   5.7866 2.738456 8.262387 
1 1 1   28   14   25 o   11.556   3.7614  -0.9271   1.4028  -0.0430   2.3347  -2.2579   3.5144   11.373   5.0633   11.738   5.5638 -0.3648615 7.522806 
1 1 1   28   14   26 o   14.699   3.1457   1.6758   0.9355  -1.4561   1.7603   5.2285   1.9968   8.4875   3.9923   20.910   4.8624 -12.42274 6.291322 
1 1 1   28   14   27 o   32.617   2.5832   11.779   1.1691   14.997   2.4607   8.8658   2.2272   37.151   3.3117   28.083   3.9654 9.068304 5.166394 
1 1 1   28   14   28 o   41.772   3.1512   19.714   1.7552   24.659   4.5988   16.663   2.8385   44.887   5.1226   38.658   3.6714 6.229309 6.302408 
1 1 1   28   15    0 o   52.053   1.4684   27.125   1.0754   28.929   2.3224   25.568   2.0029   53.649   2.1645   50.457   1.9848 3.192081 2.936726 
1 1 1   28   15    1 o   67.551   1.5314   45.596   1.4550   52.396   3.1549   39.776   2.7003   72.194   2.1851   62.908   2.1462 9.286205 3.062805 
1 1 1   28   15    2 o   19.225   3.2392   3.8705   0.8654   5.0074   1.9476   2.9614   1.5575   21.716   4.6223   16.734   4.5391 4.981699 6.478333 
1 1 1   28   15    3 o  146.135   1.7976  215.682   3.6899  206.153   7.7752  224.290   7.0226  142.978   2.7190  149.292   2.3520 -6.314331 3.595111 
1 1 1   28   15    4 o  107.722   1.6203  117.191   2.4461  110.294   5.1825  123.356   4.6326  104.654   2.4760  110.789   2.0907 -6.134598 3.240622 
1 1 1   28   15    5 o   64.430   1.6071   41.720   1.4392   42.172   3.2348   41.358   2.5928   64.704   2.4997   64.157   2.0206 0.5466919 3.214268 
1 1 1   28   15    6 o   20.716   3.4742   4.5099   0.9899   5.6494   2.2825   3.6372   1.7480   22.967   5.1031   18.465   4.7158 4.501942 6.948396 
1 1 1   28   15    7 o   47.968   1.8796   23.245   1.2605   23.034   2.7525   23.424   2.3255   47.727   2.8836   48.210   2.4119 -0.4827881 3.759279 
1 1 1   28   15    8 o   32.686   2.4948   11.438   1.0638   7.8059   2.3624   14.414   1.9354   27.582   4.2825   37.790   2.5607 -10.20789 4.989641 
1 1 1   28   15    9 o   97.115   1.5756   94.761   2.1335   97.613   4.7677   92.452   3.8615   98.368   2.4234   95.861   2.0141 2.506592 3.151124 
1 1 1   28   15   10 o   67.160   1.6770   45.510   1.5901   45.748   3.2963   45.287   3.0720   67.310   2.4486   67.010   2.2922 0.2997894 3.354052 
1 1 1   28   15   11 o   23.467   2.7385   5.6883   0.8855   4.9275   1.6282   6.5956   1.9415   21.587   3.9154   25.347   3.8299 -3.759930 5.477058 
1 1 1   28   15   12 o   83.666   1.3855   70.456   1.6235   71.415   3.5451   69.645   2.9952   84.143   2.1066   83.190   1.8002 0.9522705 2.771009 
1 1 1   28   15   13 o   59.256   1.6825   35.556   1.4084   35.405   2.8907   35.700   2.7464   59.113   2.4451   59.400   2.3118 -0.2867775 3.364950 
1 1 1   28   15   14 o   60.164   1.7116   36.466   1.4156   38.461   3.3331   34.993   2.4607   61.480   2.7107   58.849   2.0907 2.631561 3.423294 
1 1 1   28   15   15 o   20.396   3.5367   4.5247   1.0117   3.3085   1.8094   6.0672   2.2948   17.360   4.9617   23.432   5.0413 -6.071964 7.073377 
1 1 1   28   15   16 f   61.070   1.6178   37.852   1.3970   36.858   2.7832   38.855   2.8047   60.256   2.3095   61.884   2.2661 -1.627865 3.235617 
1 1 1   28   15   17 o   51.616   1.8034   27.180   1.3159   27.430   2.6819   26.938   2.5835   51.835   2.5869   51.398   2.5133 0.4370003 3.606760 
1 1 1   28   15   18 o   10.328   3.4007  -1.1582   1.0188  -1.2964   1.5514  -0.8940   2.9676   8.2276   3.8401   12.429   5.6136 -4.201019 6.801397 
1 1 1   28   15   19 o   59.484   1.7909   35.950   1.4921   39.997   3.3300   32.665   2.7034   62.417   2.6676   56.551   2.3902 5.866013 3.581772 
1 1 1   28   15   20 o   32.841   2.2405   11.178   1.0350   12.755   2.2456   9.8304   1.9200   34.958   3.2119   30.724   3.1246 4.233744 4.480978 
1 1 1   28   15   21 o   14.550   3.7943   2.0998   1.0076   1.8186   2.5590   2.2825   1.6620   14.615   5.8280   14.485   4.8602 0.1296663 7.588617 
1 1 1   28   15   22 o   15.267   3.6421   2.4495   0.9616   3.7509   2.0767   1.3271   1.7910   17.925   5.3723   12.609   4.9192 5.315608 7.284186 
1 1 1   28   15   23 o   17.189   4.5130   2.7054   1.7101   5.5081   2.9737  -1.0875   4.0243   20.752   6.4716   13.626   6.2918 7.126126 9.025985 
1 1 1   28   15   24 o   15.389   3.6446   2.5944   0.9816   4.1288   2.0920   1.2380   1.8493   18.431   5.3571   12.346   4.9430 6.085011 7.289144 
1 1 1   28   15   25 f   46.878   2.0261   23.395   1.3307   20.367   2.7003   26.336   2.6235   43.656   3.0927   50.101   2.6182 -6.444645 4.052130 
1 1 1   28   15   26 o   29.352   3.2811   9.9137   1.3591   10.783   2.8600   9.1269   2.5897   30.539   4.6827   28.165   4.5974 2.373695 6.562266 
1 1 1   28   15   27 o   36.380   2.6590   14.731   1.3654   15.809   2.7494   13.667   2.7126   37.824   3.6345   34.936   3.8822 2.887794 5.317953 
1 1 1   28   15   28 o   15.296   4.5696   2.3276   1.8054   0.1014   4.4360   3.8554   3.0443   13.906   6.4915   16.686   6.4332 -2.779819 9.139259 
1 1 1   28   16    0 o   67.068   1.5474   45.218   1.4674   43.957   2.8969   46.513   2.9737   66.120   2.1906   68.016   2.1860 -1.895905 3.094751 
1 1 1   28   16    1 o   93.095   1.4529   86.974   1.9106   81.537   3.6895   92.814   3.9629   90.083   2.0478   96.107   2.0617 -6.024834 2.905885 
1 1 1   28   16    2 o   55.019   1.6290   30.141   1.2457   33.417   2.8723   27.633   2.1995   57.603   2.4932   52.435   2.0974 5.168274 3.258078 
1 1 1   28   16    3 o   35.825   2.1607   13.155   1.0724   10.482   2.1903   15.719   2.1012   32.162   3.4052   39.487   2.6606 -7.325584 4.321369 
1 1 1   28   16    4 f   20.618   3.5866   4.5276   1.0386   5.2347   2.2057   3.8984   1.9630   22.123   5.0881   19.114   5.0562 3.009150 7.173140 
1 1 1   28   16    5 f   34.939   1.8315   12.268   0.9022   11.244   1.7019   13.425   1.9200   33.396   2.5481   36.482   2.6315 -3.085922 3.662949 
1 1 1   28   16    6 o   29.911   2.6113   9.3055   1.0682   11.858   2.1197   6.7123   2.1535   34.216   3.0975   25.606   4.2050 8.609587 5.222670 
1 1 1   28   16    7 o   24.782   2.7470   6.5649   0.8970   4.3100   1.8002   8.8043   1.7879   20.083   4.5815   29.481   3.0322 -9.398436 5.494047 
1 1 1   28   16    8 o   48.187   1.7420   23.434   1.1861   23.172   2.4207   23.685   2.3255   47.912   2.5262   48.462   2.3993 -0.5496407 3.484034 
1 1 1   28   16    9 o   15.044   2.9107   0.7570   0.8707  -2.6604   1.4561   5.8399   2.1658   6.7400   3.2897   23.348   4.8027 -16.60765 5.821321 
1 1 1   28   16   10 o   64.341   1.5597   41.744   1.4167   41.957   2.9368   41.546   2.7371   64.482   2.2773   64.200   2.1317 0.2812424 3.119323 
1 1 1   28   16   11 o   44.090   1.7579   19.699   1.0931   18.736   2.2364   20.619   2.1381   43.010   2.5999   45.169   2.3668 -2.158718 3.515822 
1 1 1   28   16   12 o   23.605   3.2150   6.1183   0.9620   5.0442   2.4545   6.8106   1.5821   21.366   5.6548   25.845   3.0607 -4.479153 6.430037 
1 1 1   28   16   13 o   53.442   1.8978   29.149   1.4000   28.100   3.1611   29.983   2.5129   52.462   3.0127   54.423   2.3087 -1.960464 3.795601 
1 1 1   28   16   14 o   35.373   2.4669   13.044   1.1923   13.996   2.1350   11.839   2.7003   37.020   2.8836   33.725   4.0034 3.295059 4.933794 
1 1 1   28   16   15 o   41.455   2.2898   17.869   1.3177   15.673   2.8047   19.814   2.4852   38.886   3.6064   44.024   2.8226 -5.137718 4.579624 
1 1 1   28   16   16 o   23.606   3.0472   5.8186   0.9786   7.4158   2.3316   4.6633   1.6865   26.486   4.4017   20.727   4.2150 5.758862 6.094326 
1 1 1   28   16   17 o   25.593   2.9917   6.9873   1.0568   6.1471   1.9937   7.9350   2.2487   23.756   4.3590   27.431   4.0988 -3.675322 5.983443 
1 1 1   28   16   18 o   31.128   2.6905   10.204   1.1803   10.967   2.3347   9.4249   2.3869   32.384   3.6047   29.872   3.9952 2.511921 5.381056 
1 1 1   28   16   19 o   63.723   1.6574   41.489   1.4928   39.466   2.9522   43.558   3.0198   62.134   2.3757   65.313   2.3118 -3.179428 3.314833 
1 1 1   28   16   20 o   25.133   3.8762   7.3237   1.3337   7.8920   2.8662   6.8291   2.4945   25.940   5.6803   24.325   5.2757 1.615747 7.752334 
1 1 1   28   16   21 o   13.125   3.7139   1.2948   1.0448   0.7803   1.9538   1.8862   2.2456   11.979   4.9698   14.270   5.5204 -2.291014 7.427899 
1 1 1   28   16   22 o   11.812   3.6003   0.0923   1.1132  -1.0138   2.0767   1.3701   2.3992   9.9746   4.5707   13.649   5.5640 -3.674898 7.200643 
1 1 1   28   16   23 o   39.334   2.3357   16.443   1.2982   15.713   2.5190   17.219   2.6788   38.455   3.2753   40.214   3.3307 -1.759468 4.671305 
1 1 1   28   16   24 o   24.123   3.8410   7.0771   1.2746   7.3359   2.7310   6.8506   2.3900   24.325   5.7061   23.920   5.1434 0.4041195 7.682042 
1 1 1   28   16   25 o   19.156   4.3810   4.7573   1.3787   6.5464   2.9891   3.2256   2.5590   22.062   6.4005   16.249   5.9838 5.813053 8.761999 
1 1 1   28   16   26 o   13.202   3.9586   0.8467   1.3458   2.1535   2.1135  -1.4438   3.7048   14.019   5.3714   12.386   5.8165 1.632817 7.917285 
1 1 1   28   16   27 o   22.505   5.1631   6.1943   1.4590   14.921   5.6310   3.1427   1.9692   29.159   8.8680   15.852   5.2903 13.30610 10.32614 
1 1 1   28   17    0 o   55.390   1.6538   30.464   1.2555   33.737   3.0228   28.139   2.1473   57.858   2.6123   52.922   2.0288 4.935707 3.307558 
1 1 1   28   17    1 o  119.158   1.6488  141.625   2.7181  153.253   6.3283  132.870   4.7647  123.330   2.5656  114.986   2.0718 8.343979 3.297695 
1 1 1   28   17    2 o   80.778   1.5218   65.609   1.7369   61.477   3.4253   69.860   3.5236   78.189   2.1904   83.366   2.1133 -5.176941 3.043664 
1 1 1   28   17    3 o   27.387   2.3797   7.6431   0.9020   9.9994   1.9077   5.5296   1.7111   31.448   3.0331   23.327   3.6677 8.121141 4.759420 
1 1 1   28   17    4 o   54.877   1.5576   30.289   1.2083   31.497   2.4668   29.129   2.3685   55.949   2.2045   53.805   2.2010 2.144211 3.115170 
1 1 1   28   17    5 o   57.011   1.5275   32.721   1.2267   32.428   2.5774   32.987   2.3409   56.749   2.2709   57.273   2.0436 -0.5247536 3.055037 
1 1 1   28   17    6 f   28.795   2.6861   8.9537   0.9827   5.0227   1.9323   13.022   1.9999   21.699   4.5933   35.890   2.7861 -14.19148 5.372218 
1 1 1   28   17    7 o   28.815   2.2167   8.4275   0.9018   8.2698   1.8524   8.5770   1.7572   28.537   3.2456   29.092   3.0200 -0.5549679 4.433328 
1 1 1   28   17    8 o   13.812   3.6214   1.5675   0.9064   2.0152   2.2241   1.2595   1.5299   15.204   5.5806   12.421   4.6170 2.783057 7.242875 
1 1 1   28   17    9 o   39.559   1.8971   15.921   1.0251   15.302   2.3808   16.389   1.8002   38.806   3.0675   40.312   2.2328 -1.505733 3.794124 
1 1 1   28   17   10 o   82.593   1.5369   68.652   1.7588   70.226   4.0090   67.421   3.1334   83.354   2.4048   81.832   1.9146 1.521797 3.073853 
1 1 1   28   17   11 o   14.499   4.0728   1.0436   1.3198   2.4791   2.4668  -0.6083   2.8385   16.282   5.8868   12.716   5.6298 3.566303 8.145529 
1 1 1   28   17   12 o   93.032   1.5862   87.746   2.0754   83.429   4.3315   91.718   3.9844   90.761   2.3862   95.303   2.0904 -4.541656 3.172341 
1 1 1   28   17   13 o   37.662   2.2256   14.514   1.1842   13.520   2.3071   15.563   2.4330   36.330   3.1751   38.995   3.1197 -2.664299 4.451286 
1 1 1   28   17   14 o   17.314   3.6090   3.2054   1.0206   1.5391   2.1750   4.6787   1.9231   14.004   5.4296   20.625   4.7560 -6.620708 7.218036 
1 1 1   28   17   15 o   45.029   1.9455   20.522   1.2274   23.402   2.7433   18.189   2.2211   47.821   2.8683   42.236   2.6293 5.584427 3.891068 
1 1 1   28   17   16 o   53.640   1.6066   29.219   1.2180   28.524   2.3747   29.952   2.5006   52.997   2.2404   54.284   2.3033 -1.287167 3.213160 
1 1 1   28   17   17 o   20.817   3.4959   4.8207   0.9911   5.0565   2.3439   4.6479   1.7172   21.048   5.5055   20.585   4.3100 0.4627972 6.991852 
1 1 1   28   17   18 o   31.495   2.4571   10.364   1.0936   9.8458   2.1750   10.887   2.1995   30.677   3.5450   32.314   3.4034 -1.637571 4.914281 
1 1 1   28   17   19 o   55.314   1.7960   31.206   1.3964   27.190   2.5774   35.955   3.0474   51.477   2.5034   59.151   2.5760 -7.673756 3.592051 
1 1 1   28   17   20 o   20.052   4.2185   4.7948   1.2766   5.1917   2.7648   4.4544   2.3716   20.702   6.1976   19.401   5.7247 1.300652 8.436929 
1 1 1   28   17   21 o   24.177   3.5326   6.7035   1.1648   6.9089   2.4607   6.5188   2.2118   24.409   5.1956   23.946   4.7876 0.4626713 7.065100 
1 1 1   28   17   22 o   32.739   2.6810   11.217   1.1949   7.2837   2.0459   16.739   2.8723   25.933   3.9447   39.545   3.6317 -13.61251 5.361907 
1 1 1   28   17   23 o   13.629   4.2293   0.6022   1.5571   1.0230   2.7617   0.0584   3.5697   13.518   5.7715   13.739   6.1838 -0.2206068 8.458653 
1 1 1   28   17   24 o   34.185   2.2971   12.439   1.1040   14.368   2.4023   10.798   2.0429   36.599   3.2819   31.772   3.2149 4.827082 4.594210 
1 1 1   28   17   25 o   42.461   2.1087   19.135   1.2565   18.914   2.6880   19.329   2.3593   42.051   3.1961   42.872   2.7516 -0.8213768 4.217387 
1 1 1   28   17   26 o   20.395   4.0290   5.4550   1.2510   3.9383   2.5160   6.9550   2.4883   17.307   5.9752   23.484   5.4063 -6.177551 8.057997 
1 1 1   28   17   27 o   13.342   3.9106   0.0991   1.4577  -4.1288   3.0720   3.9168   2.7740   9.6429   4.7225   17.042   6.2346 -7.398671 7.821250 
1 1 1   28   18    0 o   48.946   1.6140   24.525   1.0854   20.490   2.3439   28.004   2.0214   45.087   2.5993   52.805   1.9140 -7.718216 3.227987 
1 1 1   28   18    1 o  102.597   1.4717  105.080   2.0792  111.314   4.8814  100.454   3.6219  105.164   2.3208  100.029   1.8104 5.134888 2.943456 
1 1 1   28   18    2 o   73.689   1.5069   54.494   1.5651   57.050   3.3270   52.224   2.9553   75.302   2.2091   72.077   2.0501 3.225029 3.013792 
1 1 1   28   18    3 o   57.002   1.4862   32.348   1.1853   36.984   2.6696   28.646   2.1320   60.622   2.2018   53.383   1.9969 7.238956 2.972452 
1 1 1   28   18    4 o   53.484   1.7008   28.772   1.2425   29.233   2.9430   28.434   2.1504   53.793   2.7355   53.175   2.0220 0.6175270 3.401652 
1 1 1   28   18    5 o   12.835   3.8167   0.2845   1.1820   0.9492   2.1135  -0.5591   2.6819   13.154   5.2768   12.517   5.5159 0.6366568 7.633419 
1 1 1   28   18    6 o   10.848   3.3308  -0.2044   0.9384  -0.6482   2.1873   0.1290   1.6435   11.109   4.9272   10.587   4.4834 0.5227880 6.661699 
1 1 1   28   18    7 o   16.460   3.5577   2.5174   1.0505   0.1137   2.2764   4.5773   1.9507   12.286   5.2425   20.634   4.8110 -8.347908 7.115391 
1 1 1   28   18    8 o   53.608   1.8105   29.139   1.3669   26.557   2.7648   31.663   2.7034   51.220   2.6989   55.995   2.4139 -4.775284 3.620951 
1 1 1   28   18    9 o   24.293   3.1602   6.3527   1.0299   5.2040   2.2641   7.3114   1.8893   21.851   5.2404   26.735   3.5334 -4.883801 6.320338 
1 1 1   28   18   10 o   33.020   2.0633   11.054   0.9439   11.351   2.1535   10.823   1.6804   33.353   3.2283   32.687   2.5704 0.6655846 4.126656 
1 1 1   28   18   11 o   24.574   3.0685   6.4475   1.0273   7.2776   1.9722   5.5450   2.1443   26.581   3.7098   22.567   4.8887 4.014210 6.136932 
1 1 1   28   18   12 o   23.393   3.6216   5.8984   1.1417   7.0932   2.6941   5.0196   1.9814   25.326   5.4740   21.460   4.7433 3.866816 7.243178 
1 1 1   28   18   13 o   44.283   1.9985   19.778   1.2232   22.045   2.8754   18.100   2.1289   46.372   3.1004   42.194   2.5227 4.177513 3.997063 
1 1 1   28   18   14 o   68.438   1.6288   47.257   1.5634   51.395   3.4529   43.834   2.8570   71.103   2.4281   65.773   2.1718 5.330292 3.257698 
1 1 1   28   18   15 o   23.289   3.1436   5.9070   1.0041   7.6616   2.0490   4.2209   1.9692   27.112   3.7788   19.467   5.0250 7.645403 6.287259 
1 1 1   28   18   16 o   38.175   2.1304   15.184   1.0594   14.162   2.6819   15.852   1.7510   36.849   3.6389   39.501   2.2165 -2.651131 4.260826 
1 1 1   28   18   17 o   17.278   3.4059   3.3459   0.9023   2.1105   2.0736   4.2977   1.5974   14.748   5.3908   19.808   4.1642 -5.059702 6.811865 
1 1 1   28   18   18 o   13.615   3.8843   1.1521   1.1543   2.3439   2.5989   0.1997   2.0767   15.689   5.9723   11.541   4.9682 4.148123 7.768634 
1 1 1   28   18   19 o   22.329   3.7853   5.7857   1.1812   5.1794   2.3040   6.4235   2.4238   21.066   5.4343   23.593   5.2709 -2.526880 7.570625 
1 1 1   28   18   20 o   30.130   2.6360   9.6680   1.1165   11.323   2.3439   8.1623   2.1320   32.659   3.5885   27.601   3.8621 5.057322 5.271930 
1 1 1   28   18   21 o   14.650   4.1611   1.7783   1.3051   2.3071   2.8662   1.3363   2.3962   15.671   6.1935   13.629   5.5588 2.042247 8.322223 
1 1 1   28   18   22 o   28.379   2.9426   8.7042   1.1244   9.7198   2.8109   8.0271   1.8739   29.321   4.7933   27.438   3.4149 1.883522 5.885289 
1 1 1   28   18   23 f   10.807   3.6515  -1.4072   1.1680  -1.8155   1.6804  -0.4762   3.8308   7.9694   3.8042   13.645   6.2340 -5.675775 7.303062 
1 1 1   28   18   24 f   21.789   3.3594   5.7460   1.0254   4.2301   2.2088   7.0595   1.9139   18.279   5.5530   25.300   3.7824 -7.020733 6.718824 
1 1 1   28   18   25 o   15.610   4.1753   2.7849   1.2353   3.8738   2.9030   1.9784   2.1504   17.368   6.3756   13.852   5.3930 3.516634 8.350623 
1 1 1   28   18   26 o   15.185   4.0316   2.7720   1.1724   2.7617   2.2548   2.7832   2.4422   15.135   5.6093   15.235   5.7924 -0.1000986 8.063279 
1 1 1   28   18   27 o   30.314   3.6041   10.626   1.3169   14.405   3.9506   8.7368   1.9753   32.562   6.2907   28.065   3.5192 4.497511 7.208128 
1 1 1   28   19    0 o   16.986   3.4299   3.0315   0.8853   3.8216   1.7418   2.2149   1.8002   18.921   4.6336   15.052   5.0583 3.869005 6.859760 
1 1 1   28   19    1 o   43.037   1.6601   18.674   1.0091   19.553   2.0029   17.781   2.0337   44.069   2.2725   42.005   2.4207 2.064053 3.320252 
1 1 1   28   19    2 o   34.503   2.0817   12.288   0.9864   9.4925   2.0459   14.890   1.9046   30.578   3.3454   38.428   2.4782 -7.849237 4.163335 
1 1 1   28   19    3 o   62.254   1.5650   39.187   1.3659   36.523   2.8754   41.598   2.6020   60.195   2.3884   64.313   2.0229 -4.118038 3.129961 
1 1 1   28   19    4 o   51.655   1.6433   26.783   1.1945   28.809   2.5805   25.037   2.2241   53.451   2.4139   49.859   2.2304 3.591991 3.286585 
1 1 1   28   19    5 o   22.966   3.1217   5.6064   0.9486   5.0565   2.2548   6.0058   1.6374   21.629   5.2566   24.303   3.3687 -2.673599 6.243414 
1 1 1   28   19    6 o   47.603   1.8087   23.040   1.2001   21.209   2.5774   24.634   2.2456   45.771   2.8155   49.434   2.2713 -3.663372 3.617488 
1 1 1   28   19    7 o   57.084   1.6620   33.044   1.3117   31.574   2.9399   34.228   2.3685   55.865   2.6312   58.302   2.0312 -2.436966 3.324060 
1 1 1   28   19    8 o   26.026   2.7520   6.9510   0.9911   7.0441   2.2579   6.8782   1.7664   26.098   4.3258   25.953   3.4030 0.1451111 5.503932 
1 1 1   28   19    9 o   15.916   3.7577   2.0754   1.1565   4.0059   1.9292  -0.8141   2.8877   19.201   4.9819   12.631   5.6270 6.569884 7.515469 
1 1 1   28   19   10 o   50.437   1.7856   25.785   1.2680   29.550   2.6266   22.272   2.4515   54.021   2.4311   46.853   2.6161 7.167610 3.571278 
1 1 1   28   19   11 o   64.435   1.6391   41.101   1.4515   49.266   3.5267   35.389   2.4668   69.677   2.5307   59.193   2.0837 10.48329 3.278170 
1 1 1   28   19   12 o   28.377   2.8688   8.5953   1.0821   7.6032   2.4207   9.3972   1.9569   26.493   4.7399   30.261   3.2333 -3.768330 5.737700 
1 1 1   28   19   13 o   11.569   3.0150   0.5417   0.7702  -1.3025   1.5544   2.3531   1.5268   8.2725   3.8544   14.866   4.6374 -6.593811 6.030037 
1 1 1   28   19   14 f   32.330   2.4165   10.775   1.0986   10.359   2.0490   11.256   2.3685   31.714   3.2304   32.945   3.5946 -1.230919 4.832907 
1 1 1   28   19   15 o   38.934   2.2671   15.519   1.2326   19.652   2.7187   12.091   2.2548   43.673   3.1126   34.196   3.2970 9.477047 4.534122 
1 1 1   28   19   16 o   48.542   1.7591   23.301   1.1648   29.503   2.9184   19.182   1.9384   53.651   2.7198   43.433   2.2315 10.21788 3.518105 
1 1 1   28   19   17 o   23.865   2.7300   5.9858   0.8920   7.3636   2.0398   4.9152   1.5852   26.421   3.8601   21.309   3.8615 5.112406 5.460002 
1 1 1   28   19   18 o   20.527   3.8186   4.7371   1.1558   7.3605   2.6511   2.7095   2.0490   25.264   5.4041   15.790   5.3965 9.474216 7.637210 
1 1 1   28   19   19 o   26.398   2.9457   7.4921   1.0931   7.1946   2.0367   7.8367   2.3593   25.940   3.9258   26.855   4.3927 -0.9146099 5.891332 
1 1 1   28   19   20 o   28.349   2.8419   8.2265   1.0535   10.850   2.9245   6.7492   1.6466   31.350   4.6643   25.348   3.2480 6.002195 5.683751 
1 1 1   28   19   21 o   23.295   2.9850   6.0389   0.9427   6.5003   2.0337   5.6402   1.7572   24.044   4.3921   22.546   4.0436 1.498652 5.970034 
1 1 1   28   19   22 o   25.775   3.3240   7.7315   1.0902   6.9028   2.7218   8.2852   1.8186   23.628   5.7958   27.922   3.2566 -4.294037 6.648032 
1 1 1   28   19   23 o   28.499   3.0986   9.1295   1.2408   9.0532   2.6327   9.1976   2.3470   28.172   4.6726   28.827   4.0708 -0.6554756 6.197177 
1 1 1   28   19   24 o   29.181   3.1378   9.7995   1.2093   6.1716   2.2456   14.033   2.6204   22.545   5.0992   35.817   3.6580 -13.27258 6.275558 
1 1 1   28   19   25 o   19.092   4.2666   4.8699   1.3138   4.1441   2.8600   5.4866   2.4299   17.621   6.3418   20.563   5.7094 -2.942068 8.533232 
1 1 1   28   19   26 o   24.263   4.8445   8.0543   1.5238   10.426   5.1241   7.0502   2.1688   24.228   8.5115   24.299   4.6293 -0.7094955E-01 9.688996 
1 1 1   28   20    0 o   85.165   1.5410   73.282   1.8433   68.186   3.8400   77.986   3.5451   82.266   2.3339   88.063   2.0128 -5.797546 3.081955 
1 1 1   28   20    1 o   61.938   1.4532   38.703   1.2672   35.945   2.5989   41.328   2.4730   59.756   2.1746   64.119   1.9284 -4.362907 2.906474 
1 1 1   28   20    2 o   14.109   3.5910   1.4904   0.9946  -0.1167   2.2610   2.7525   1.7756   11.966   5.1680   16.253   4.9872 -4.286660 7.181959 
1 1 1   28   20    3 o   90.312   1.4906   81.337   1.8809   90.836   4.2516   73.802   3.3731   94.960   2.2387   85.665   1.9688 9.294769 2.981206 
1 1 1   28   20    4 o   10.930   3.3390  -0.3708   0.9765  -1.7080   2.2856   0.6267   1.7050   10.269   4.7417   11.591   4.7022 -1.322245 6.677968 
1 1 1   28   20    5 o   16.733   3.7765   2.8638   0.9862   2.8907   2.3808   2.8447   1.6835   17.063   5.8171   16.404   4.8178 0.6588955 7.553081 
1 1 1   28   20    6 o   28.062   2.7776   7.9324   1.0823   10.371   2.5068   6.0795   1.9046   31.784   3.9434   24.340   3.9126 7.444118 5.555103 
1 1 1   28   20    7 f   15.814   2.6738   1.9416   0.8417  -1.6804   1.6957   5.5112   1.6712   8.4262   3.9531   23.202   3.6014 -14.77543 5.347599 
1 1 1   28   20    8 o   63.741   1.5548   41.018   1.3957   40.805   2.9399   41.211   2.6573   63.552   2.3130   63.930   2.0783 -0.3780098 3.109545 
1 1 1   28   20    9 o   58.111   1.6294   34.197   1.3356   32.652   2.7341   35.672   2.6112   56.797   2.4069   59.425   2.1970 -2.627987 3.258844 
1 1 1   28   20   10 o   37.628   2.2064   14.064   1.0904   16.420   2.9245   12.663   1.7388   39.914   3.6636   35.341   2.4599 4.572662 4.412819 
1 1 1   28   20   11 o   32.983   2.6477   11.341   1.1951   15.550   2.5467   7.6186   2.2518   38.930   3.2709   27.036   4.1644 11.89352 5.295351 
1 1 1   28   20   12 o   35.709   2.0543   13.025   1.0324   13.437   2.2088   12.663   1.9384   36.198   3.0510   35.221   2.7518 0.9763908 4.108637 
1 1 1   28   20   13 o   19.023   3.6091   3.9959   0.9964   3.2410   1.8924   4.8353   2.1043   17.197   5.1231   20.849   5.0850 -3.652534 7.218280 
1 1 1   28   20   14 o   23.339   3.4915   5.9617   1.1059   7.1393   2.4883   5.0196   1.9907   25.378   5.0818   21.300   4.7894 4.078201 6.983095 
1 1 1   28   20   15 o   27.096   2.8162   7.5868   1.0598   9.1976   2.4822   6.3867   1.8493   29.482   4.2097   24.710   3.7421 4.771671 5.632432 
1 1 1   28   20   16 o   19.575   3.1230   4.0593   0.7926   5.2009   2.1289   3.3823   1.2626   21.480   5.0375   17.670   3.6927 3.809784 6.245957 
1 1 1   28   20   17 o   24.498   3.8214   6.8793   1.2797   7.0042   2.7924   6.7738   2.3624   24.488   5.7864   24.507   4.9929 -0.1900291E-01 7.642744 
1 1 1   28   20   18 o   28.092   2.8207   8.4402   1.1188   8.7798   2.2088   8.0916   2.2671   28.729   3.8441   27.454   4.1290 1.274946 5.641425 
1 1 1   28   20   19 o   44.380   2.3485   20.759   1.4675   20.122   3.0597   21.347   2.8201   43.595   3.5093   45.165   3.1220 -1.570263 4.696991 
1 1 1   28   20   20 o   48.222   1.6804   23.190   1.0977   28.275   2.7832   19.879   1.8125   52.300   2.6608   44.145   2.0529 8.154709 3.360702 
1 1 1   28   20   21 o   19.150   3.8020   4.3804   1.0393   4.1441   2.7740   4.5220   1.6620   18.351   6.2791   19.948   4.2889 -1.596363 7.604042 
1 1 1   28   20   22 o   13.355   3.7255   1.1955   1.0879  -0.4424   1.9538   3.2532   2.4545   10.153   4.5720   16.558   5.8834 -6.404790 7.450991 
1 1 1   28   20   23 o   16.828   4.1231   3.3109   1.3261   1.1459   2.8232   5.2285   2.5006   13.513   5.8043   20.144   5.8576 -6.631153 8.246249 
1 1 1   28   20   24 o   22.376   4.0733   6.2852   1.2805   7.2468   2.8969   5.5235   2.2948   23.655   6.0886   21.096   5.4126 2.558947 8.146597 
1 1 1   28   20   25 o   18.724   3.8831   4.5095   1.0938   4.4298   2.3224   4.5803   2.0675   18.404   5.7151   19.044   5.2584 -0.6391315 7.766150 
1 1 1   28   20   26 o   14.746   4.6177   1.7795   1.8008   2.7034   4.6326   1.1919   2.9460   16.105   7.1531   13.388   5.8416 2.716187 9.235352 
1 1 1   28   21    0 o   28.550   2.2749   8.2712   0.9180   8.4142   1.8801   8.1346   1.7940   28.785   3.2657   28.315   3.1680 0.4694405 4.549854 
1 1 1   28   21    1 o   65.078   1.6152   42.862   1.4748   39.712   3.0843   45.748   2.8262   62.738   2.4581   67.419   2.0960 -4.681168 3.230402 
1 1 1   28   21    2 o   45.382   1.8962   21.161   1.1789   18.137   2.5958   23.676   2.1596   42.288   3.0693   48.476   2.2275 -6.188812 3.792375 
1 1 1   28   21    3 f   25.999   2.7125   6.9100   0.9559   9.2559   2.1658   5.0565   1.7111   30.121   3.5951   21.877   4.0628 8.243275 5.425082 
1 1 1   28   21    4 o   39.098   1.8361   15.093   0.9782   17.879   2.4299   13.216   1.6374   41.995   2.8932   36.201   2.2615 5.793682 3.672152 
1 1 1   28   21    5 o   28.142   2.8641   8.5805   1.0408   6.0549   2.2395   10.774   1.9446   23.715   4.8888   32.569   2.9853 -8.854078 5.728200 
1 1 1   28   21    6 o   55.516   1.6249   31.429   1.2558   27.325   2.6388   35.156   2.3962   51.964   2.5391   59.068   2.0283 -7.103527 3.249791 
1 1 1   28   21    7 o   67.751   1.5660   46.454   1.4951   42.679   3.0228   50.147   2.9583   64.989   2.3257   70.514   2.0977 -5.525208 3.131951 
1 1 1   28   21    8 f   27.681   2.5514   7.9383   0.9828   6.2362   1.9384   9.6891   1.9937   24.573   3.9442   30.789   3.2377 -6.216280 5.102897 
1 1 1   28   21    9 o   19.061   3.4574   3.7423   0.8871   5.4897   2.3747   2.7003   1.4162   22.287   5.3807   15.835   4.3431 6.452221 6.914779 
1 1 1   28   21   10 o   20.889   3.6560   4.8148   1.0730   4.7923   2.2487   4.8353   2.0521   20.793   5.3710   20.984   4.9617 -0.1904526 7.311987 
1 1 1   28   21   11 o   52.883   1.6418   28.256   1.2232   31.027   2.6235   25.836   2.2917   55.285   2.3727   50.480   2.2699 4.805023 3.283620 
1 1 1   28   21   12 f   35.826   2.1856   13.518   1.0622   10.488   2.2856   16.149   1.9845   31.812   3.5922   39.840   2.4906 -8.027771 4.371183 
1 1 1   28   21   13 o   17.315   3.9240   3.1344   1.1191   4.6756   2.4269   1.8155   2.0767   20.325   5.7262   14.306   5.3669 6.019903 7.848098 
1 1 1   28   21   14 f   11.365   3.7017  -1.5802   1.2716  -2.7156   2.1043   0.1536   3.2133   8.7255   4.1870   14.005   6.1057 -5.279132 7.403446 
1 1 1   28   21   15 o   12.265   3.7874   0.0554   1.1549   0.6113   1.7787  -0.9738   3.2932   11.510   4.7564   13.020   5.8954 -1.509816 7.574878 
1 1 1   28   21   16 o   51.630   1.9181   27.407   1.3991   26.564   2.8355   28.229   2.7617   50.805   2.7905   52.455   2.6325 -1.649860 3.836285 
1 1 1   28   21   17 o   36.928   2.3132   14.251   1.2073   13.603   2.4023   14.905   2.4269   36.054   3.3315   37.801   3.2101 -1.746803 4.626370 
1 1 1   28   21   18 o   40.925   2.4909   17.558   1.4309   20.883   3.1304   14.758   2.6358   44.470   3.5196   37.380   3.5256 7.090107 4.981738 
1 1 1   28   21   19 o   14.358   4.2819   0.7720   1.5571   2.3009   2.5928  -1.5268   3.8984   15.369   5.9345   13.347   6.1743 2.021650 8.563860 
1 1 1   28   21   20 o   33.790   2.6057   12.000   1.1988   13.686   2.9460   10.844   2.0214   35.456   4.1545   32.124   3.1462 3.332100 5.211376 
1 1 1   28   21   21 o   21.732   3.4752   5.5943   1.0458   4.7708   2.1811   6.3529   2.0091   19.849   5.3660   23.614   4.4176 -3.765482 6.950456 
1 1 1   28   21   22 o   49.559   2.2162   26.085   1.5457   26.186   3.2747   25.995   2.9276   49.483   3.3090   49.635   2.9491 -0.1521645 4.432439 
1 1 1   28   21   23 o   31.171   2.5745   10.710   1.1097   8.0425   2.1596   13.529   2.2825   26.849   4.0217   35.494   3.2154 -8.644167 5.149059 
1 1 1   28   21   24 o   30.083   3.3834   11.026   1.2256   8.7890   3.1058   12.485   2.0244   25.928   6.0869   34.238   2.9564 -8.309963 6.766869 
1 1 1   28   21   25 f   33.758   2.8588   12.781   1.3541   15.277   2.9706   10.691   2.4883   36.766   4.0400   30.750   4.0460 6.015480 5.717666 
1 1 1   28   21   26 o   13.288   4.2136  -0.1941   1.7950  -4.5128   4.8200   2.3685   2.8600   12.008   5.8908   14.567   6.0263 -2.558972 8.427241 
1 1 1   28   22    0 o   74.123   1.6413   55.184   1.7127   47.892   3.2225   63.455   3.6557   68.913   2.3381   79.333   2.3040 -10.41999 3.282577 
1 1 1   28   22    1 o   69.412   1.6562   48.753   1.6182   44.916   3.3085   52.427   3.1672   66.693   2.4804   72.130   2.1955 -5.436729 3.312500 
1 1 1   28   22    2 o   20.323   3.2176   4.4264   0.8867   4.3499   2.0429   4.4851   1.5667   20.050   5.0848   20.595   3.9443 -0.5445919 6.435256 
1 1 1   28   22    3 o   39.241   2.0477   15.700   1.1254   14.481   2.3685   16.804   2.1443   37.734   3.1385   40.749   2.6311 -3.015038 4.095411 
1 1 1   28   22    4 o   61.599   1.6135   37.858   1.3907   44.824   3.1334   32.299   2.5006   66.616   2.3518   56.582   2.2097 10.03471 3.227087 
1 1 1   28   22    5 o   32.825   2.1283   10.957   0.9866   11.035   2.0398   10.884   1.9108   32.922   3.0980   32.729   2.9191 0.1926498 4.256607 
1 1 1   28   22    6 o   39.812   1.9279   16.353   1.0564   13.535   2.2548   18.837   1.9876   36.447   3.0933   43.176   2.3017 -6.729660 3.855721 
1 1 1   28   22    7 o   16.388   3.4885   2.8042   0.8967   3.8676   1.8954   1.8493   1.7019   18.833   4.9622   13.943   4.9046 4.890062 6.976992 
1 1 1   28   22    8 o   51.147   1.8152   26.712   1.2881   25.037   2.8324   28.109   2.3624   49.577   2.8566   52.716   2.2406 -3.139408 3.630475 
1 1 1   28   22    9 o   68.344   1.7739   47.821   1.6757   43.813   3.6956   51.146   3.0659   65.569   2.8181   71.120   2.1554 -5.551773 3.547899 
1 1 1   28   22   10 o   59.244   1.7440   34.933   1.4257   41.905   3.4191   29.946   2.4453   64.130   2.6658   54.358   2.2493 9.772427 3.487912 
1 1 1   28   22   11 o   26.473   2.6205   7.3178   0.9722   6.2884   1.9569   8.3343   1.9323   24.535   3.9880   28.411   3.4005 -3.876894 5.240950 
1 1 1   28   22   12 o   14.860   3.6933   1.8653   0.9102   4.0028   2.5375   0.6697   1.4193   18.955   5.9905   10.764   4.3216 8.191292 7.386661 
1 1 1   28   22   13 f   34.960   2.4950   12.935   1.1506   11.471   2.7863   13.965   1.9599   32.955   4.2274   36.964   2.6511 -4.008518 4.989910 
1 1 1   28   22   14 o   19.647   3.6649   4.3710   1.0542   5.4282   2.0736   3.2778   2.1443   22.073   4.8297   17.220   5.5135 4.853336 7.329718 
1 1 1   28   22   15 o   39.657   2.3743   16.260   1.3222   18.140   2.9092   14.693   2.4238   41.682   3.4897   37.632   3.2204 4.050259 4.748628 
1 1 1   28   22   16 o   18.392   4.3340   3.3462   1.5633   5.9812   2.6604  -0.4086   3.7908   22.535   5.8518   14.249   6.3946 8.285748 8.668065 
1 1 1   28   22   17 o   21.409   3.1915   5.3072   1.0383   1.5882   2.0890   8.9825   2.0644   13.632   5.3138   29.186   3.5366 -15.55408 6.383092 
1 1 1   28   22   18 o   21.505   4.0434   5.5068   1.2404   6.0672   2.7433   5.0442   2.2641   22.344   6.0077   20.666   5.4133 1.678389 8.086805 
1 1 1   28   22   19 o   59.021   1.8694   35.812   1.5492   38.867   3.3976   33.251   2.8477   61.226   2.7747   56.816   2.5061 4.409225 3.738892 
1 1 1   28   22   20 o   23.198   3.5821   6.2876   1.1189   5.9965   2.7187   6.4911   1.9016   21.933   6.0184   24.464   3.8865 -2.530519 7.164261 
1 1 1   28   22   21 o   23.341   3.2805   6.7070   1.0646   3.1273   2.2764   9.8519   1.9999   16.275   5.6773   30.408   3.2884 -14.13227 6.560936 
1 1 1   28   22   22 o   15.568   4.0687   2.8368   1.1791   3.0720   2.5375   2.6327   2.2026   16.030   5.9485   15.107   5.5527 0.9224167 8.137423 
1 1 1   28   22   23 o   24.095   3.8449   7.2007   1.2797   6.4113   2.7034   7.9104   2.4299   22.339   5.9447   25.852   4.8780 -3.513254 7.689886 
1 1 1   28   22   24 o   10.234   3.4964  -1.8685   1.2226  -0.9216   1.7142  -4.2240   4.2639   8.8187   4.0851   11.649   5.6755 -2.830130 6.992818 
1 1 1   28   22   25 o   16.083   4.9037   2.9092   1.8598   4.5005   5.1364   2.0060   2.9153   17.819   7.7437   14.347   6.0183 3.472048 9.807368 
1 1 1   28   23    0 o   44.582   1.7043   19.947   1.0596   21.409   2.3931   18.785   1.9016   46.002   2.6011   43.162   2.2028 2.840271 3.408522 
1 1 1   28   23    1 o   67.187   1.6737   45.901   1.5625   42.446   3.4007   48.839   2.8907   64.756   2.6258   69.619   2.0761 -4.863297 3.347392 
1 1 1   28   23    2 o   63.884   1.7052   41.001   1.4987   43.060   3.5174   39.472   2.6112   65.189   2.6979   62.579   2.0863 2.609886 3.410488 
1 1 1   28   23    3 o   35.751   1.9917   12.752   0.9843   14.856   2.3347   11.219   1.7019   38.210   3.0551   33.291   2.5561 4.919266 3.983340 
1 1 1   28   23    4 o   53.545   1.7321   28.670   1.2545   30.981   3.0996   27.098   2.1074   55.241   2.8056   51.849   2.0323 3.392029 3.464299 
1 1 1   28   23    5 o   12.835   3.5270   0.5620   1.0305   2.4699   2.0337  -1.3978   2.0890   15.732   5.3763   9.9381   4.5667 5.793456 7.053980 
1 1 1   28   23    6 o   48.302   1.6602   23.598   1.1313   23.986   2.3685   23.243   2.1658   48.661   2.4337   47.943   2.2587 0.7173920 3.320309 
1 1 1   28   23    7 o   56.396   1.6919   32.093   1.3210   33.347   3.0321   31.125   2.3409   57.286   2.6464   55.506   2.1086 1.779396 3.383779 
1 1 1   28   23    8 f   67.425   1.4707   45.950   1.3964   45.714   2.9430   46.163   2.6573   67.223   2.1890   67.628   1.9646 -0.4044800 2.941313 
1 1 1   28   23    9 f   51.369   1.8619   27.159   1.2927   25.138   3.0351   28.659   2.2518   49.521   3.0645   53.217   2.1157 -3.695625 3.723844 
1 1 1   28   23   10 o   23.233   3.0942   5.7820   0.9928   6.7400   2.0490   4.8814   1.9261   25.388   4.0355   21.078   4.6916 4.310034 6.188374 
1 1 1   28   23   11 o   59.467   1.5635   35.872   1.3133   35.469   2.6911   36.256   2.5651   59.117   2.2761   59.818   2.1441 -0.7012939 3.126919 
1 1 1   28   23   12 o   46.918   2.0403   23.175   1.2704   19.329   2.9737   26.044   2.2180   43.178   3.4436   50.658   2.1892 -7.480858 4.080503 
1 1 1   28   23   13 o   12.200   3.7192   0.1768   1.1570   0.4884   2.5129  -0.0891   2.1443   12.986   5.5235   11.415   4.9820 1.571362 7.438381 
1 1 1   28   23   14 o   35.180   2.0905   12.917   1.0070   11.523   2.2518   14.045   1.8217   33.278   3.3833   37.083   2.4563 -3.805061 4.180909 
1 1 1   28   23   15 o   50.621   1.9450   26.853   1.3394   22.896   2.9891   30.066   2.4269   46.933   3.1844   54.308   2.2344 -7.374355 3.890057 
1 1 1   28   23   16 o   18.668   3.3617   3.9566   0.8888   3.9936   1.8678   3.9229   1.6957   18.693   4.9261   18.643   4.5757 0.4964638E-01 6.723392 
1 1 1   28   23   17 o   24.765   3.4664   6.8814   1.1581   7.1731   2.7064   6.6632   2.0244   24.655   5.6128   24.875   4.0692 -0.2204018 6.932720 
1 1 1   28   23   18 o   21.755   3.7116   5.5395   1.1308   5.9566   2.2180   5.1057   2.3071   22.730   5.0136   20.779   5.4744 1.950893 7.423282 
1 1 1   28   23   19 f   10.523   3.4575  -1.5689   1.2545  -2.0982   2.4637  -1.0199   2.5559   9.9527   4.6936   11.094   5.0783 -1.141212 6.915098 
1 1 1   28   23   20 o   41.717   2.2160   18.412   1.3070   18.994   2.6358   17.839   2.5928   42.389   3.1090   41.045   3.1585 1.344620 4.431917 
1 1 1   28   23   21 o   12.349   3.9748  -0.2867   1.4304  -0.4700   2.3654  -0.0061   3.6188   11.044   4.9988   13.653   6.1812 -2.609473 7.949545 
1 1 1   28   23   22 o   28.831   2.8199   9.2868   1.1405   10.574   2.2917   8.0118   2.2702   31.037   3.6919   26.624   4.2634 4.412775 5.639729 
1 1 1   28   23   23 f   32.731   3.3772   12.806   1.4428   9.8458   3.0781   15.418   2.7156   27.960   5.7020   37.502   3.6207 -9.541826 6.754449 
1 1 1   28   23   24 o   30.870   3.0020   10.716   1.2551   12.098   3.0966   9.7751   2.1105   31.924   4.8500   29.815   3.5392 2.108267 6.004006 
1 1 1   28   23   25 o   20.781   5.0777   6.7617   1.8325   6.6386   5.3422   6.8260   2.7894   19.309   8.1255   22.254   6.0916 -2.944664 10.15539 
1 1 1   28   24    0 o   62.762   1.5526   39.733   1.3764   40.222   2.8447   39.275   2.6665   63.120   2.2534   62.403   2.1365 0.7170715 3.105202 
1 1 1   28   24    1 o   72.516   1.7060   52.809   1.7338   57.984   3.8492   48.568   3.1549   75.682   2.5430   69.349   2.2747 6.332214 3.411910 
1 1 1   28   24    2 o   52.860   1.6849   28.390   1.2467   23.221   2.4453   33.767   2.5436   47.884   2.5534   57.837   2.1990 -9.952793 3.369731 
1 1 1   28   24    3 o   71.509   1.6169   52.036   1.5722   49.392   3.6772   54.012   2.7464   69.788   2.6345   73.231   1.8751 -3.443352 3.233725 
1 1 1   28   24    4 o   40.453   2.0411   16.560   1.1385   17.418   2.6542   15.916   1.9937   41.279   3.2149   39.626   2.5157 1.652908 4.082200 
1 1 1   28   24    5 o   44.228   1.7246   19.991   1.0471   18.558   2.3685   21.126   1.8770   42.710   2.7728   45.746   2.0515 -3.036625 3.449240 
1 1 1   28   24    6 o   24.815   2.6824   6.3663   0.9402   6.3222   1.9292   6.4082   1.8340   24.707   3.9042   24.923   3.6793 -0.2155685 5.364715 
1 1 1   28   24    7 o   25.717   3.0056   6.7299   1.0360   9.5508   2.5835   4.8415   1.7295   30.228   4.2734   21.206   4.2277 9.022034 6.011263 
1 1 1   28   24    8 o   60.673   1.6585   37.655   1.3843   35.030   3.1150   39.755   2.4914   58.629   2.6565   62.717   1.9862 -4.088535 3.316961 
1 1 1   28   24    9 o   25.466   3.1260   6.7863   1.0666   10.608   2.5375   4.0151   1.8401   31.868   3.9813   19.064   4.8206 12.80307 6.252075 
1 1 1   28   24   10 o   66.205   1.6540   44.308   1.5419   49.514   3.3208   39.795   2.8785   69.800   2.3788   62.609   2.2988 7.191719 3.308027 
1 1 1   28   24   11 o   25.217   3.5353   6.8858   1.1868   7.4465   2.9000   6.4973   2.0091   25.563   5.8035   24.872   4.0389 0.6914711 7.070592 
1 1 1   28   24   12 o   18.451   3.5945   3.7659   1.0904   1.2902   2.4484   5.7539   1.9661   13.975   5.6491   22.927   4.4464 -8.951681 7.189021 
1 1 1   28   24   13 o   39.512   1.9333   16.033   1.0789   15.348   2.1780   16.706   2.1381   38.644   2.8181   40.381   2.6474 -1.737282 3.866611 
1 1 1   28   24   14 o   34.458   2.5787   12.827   1.1967   9.5908   2.5620   15.664   2.2456   29.947   4.2776   38.969   2.8813 -9.021820 5.157456 
1 1 1   28   24   15 o   30.811   2.8729   10.300   1.2150   8.5924   2.6020   11.796   2.2794   28.077   4.6336   33.544   3.3976 -5.467249 5.745806 
1 1 1   28   24   16 o   15.567   3.9262   2.5802   1.0939   2.3255   2.2856   2.8140   2.0982   15.173   5.6426   15.961   5.4609 -0.7877474 7.852377 
1 1 1   28   24   17 o   48.367   1.8410   24.281   1.2490   21.507   2.5498   26.944   2.4484   45.524   2.8004   51.209   2.3906 -5.684109 3.682030 
1 1 1   28   24   18 o   10.893   3.6611  -1.7025   1.1927  -2.4545   1.7695  -0.1475   3.6587   7.7890   3.7621   13.996   6.2817 -6.207475 7.322122 
1 1 1   28   24   19 f   39.957   2.4424   17.168   1.3468   15.919   2.9798   18.199   2.4576   38.277   3.8924   41.637   2.9512 -3.359608 4.884754 
1 1 1   28   24   20 o   23.358   3.6277   6.5020   1.1681   7.3974   2.3992   5.6525   2.2764   25.099   4.9560   21.618   5.2988 3.480127 7.255303 
1 1 1   28   24   21 o   20.746   3.9326   5.4106   1.1528   5.3668   2.8447   5.4405   1.9384   20.044   6.3436   21.448   4.6498 -1.404055 7.865243 
1 1 1   28   24   22 o   22.046   4.1498   6.1848   1.2999   6.4389   2.9983   5.9904   2.2948   21.968   6.4224   22.123   5.2570 -0.1545048 8.299591 
1 1 1   28   24   23 o   9.8665   3.4548  -2.7107   1.2437  -3.0382   1.8094  -1.9907   3.9782   7.3431   3.6045   12.390   5.8948 -5.046808 6.909531 
1 1 1   28   24   24 o   21.072   3.6882   5.6182   1.5458  -1.5606   4.1841   9.8242   2.4515   12.831   6.0767   29.312   4.1816 -16.48089 7.376429 
1 1 1   28   25    0 o   61.696   1.5548   37.721   1.3208   44.099   3.1764   33.181   2.2610   66.017   2.4058   57.375   1.9704 8.641838 3.109666 
1 1 1   28   25    1 o   36.986   2.0702   13.976   1.0766   12.893   2.2180   14.997   2.0920   35.545   3.1200   38.428   2.7220 -2.883343 4.140490 
1 1 1   28   25    2 o   36.882   2.1310   14.010   1.0308   13.225   2.5928   14.527   1.7111   35.858   3.6153   37.905   2.2571 -2.046513 4.262032 
1 1 1   28   25    3 o   15.065   4.1544   1.7196   1.2195   1.6896   2.0029   1.7664   3.1181   14.085   5.2734   16.046   6.4208 -1.960944 8.308703 
1 1 1   28   25    4 o   17.120   3.6802   3.0708   0.9617   4.1687   2.2272   2.2364   1.6927   19.446   5.4879   14.794   4.9049 4.651526 7.360343 
1 1 1   28   25    5 o   19.599   3.3557   4.2392   0.9274   3.3823   1.9876   4.9889   1.7388   17.639   5.2495   21.560   4.1815 -3.921635 6.711401 
1 1 1   28   25    6 o   47.773   1.7968   23.410   1.1977   20.082   2.4730   26.536   2.3224   44.371   2.7867   51.175   2.2691 -6.803753 3.593657 
1 1 1   28   25    7 o   17.318   3.7670   3.2198   1.0289   2.1473   2.6849   3.8861   1.6681   15.794   6.0534   18.841   4.4852 -3.046703 7.534006 
1 1 1   28   25    8 o   47.285   1.7764   22.273   1.1640   27.706   2.7556   18.300   2.0152   52.127   2.6431   42.443   2.3740 9.683788 3.552786 
1 1 1   28   25    9 o   83.638   1.6682   70.966   1.9696   74.508   4.1288   67.734   3.7663   85.600   2.4117   81.675   2.3057 3.925621 3.336480 
1 1 1   28   25   10 o   34.907   2.1125   12.529   0.9595   12.482   2.4914   12.558   1.5606   34.644   3.5957   35.171   2.2185 -0.5275612 4.225083 
1 1 1   28   25   11 o   23.053   3.4342   5.7468   1.0557   7.3267   2.5651   4.6418   1.7940   25.588   5.1932   20.518   4.4950 5.070354 6.868371 
1 1 1   28   25   12 o   43.824   1.9833   19.330   1.1943   22.828   2.8938   16.871   2.0337   47.012   3.0778   40.636   2.5023 6.376396 3.966631 
1 1 1   28   25   13 o   59.381   1.7190   36.002   1.4419   37.494   2.9921   34.615   2.7832   60.545   2.4710   58.216   2.3904 2.328808 3.438001 
1 1 1   28   25   14 o   17.345   4.0394   3.3433   1.1098   3.9629   2.7279   2.9184   1.8708   18.525   6.2267   16.166   5.1474 2.358841 8.078817 
1 1 1   28   25   15 o   43.127   1.8537   18.995   1.1062   20.582   2.5713   17.796   1.9415   44.561   2.8851   41.692   2.3284 2.868847 3.707434 
1 1 1   28   25   16 o   54.315   1.9264   30.114   1.4250   33.472   3.4836   27.789   2.4115   56.581   3.0785   52.048   2.3166 4.532543 3.852735 
1 1 1   28   25   17 o   16.112   3.8235   2.5956   1.1772   0.1782   2.7341   4.4237   2.0675   12.770   5.5991   19.455   5.2084 -6.685506 7.647069 
1 1 1   28   25   18 o   17.772   3.9655   3.2188   1.2392   7.0533   2.9245   0.3994   2.1504   23.805   6.1118   11.738   5.0544 12.06728 7.931059 
1 1 1   28   25   19 f   22.932   3.4399   6.2343   1.0280   5.3729   2.6327   6.7860   1.6865   20.643   6.0127   25.222   3.3434 -4.578495 6.879793 
1 1 1   28   25   20 o   18.688   4.2584   4.4433   1.2745   4.5527   2.7679   4.3499   2.3624   18.774   6.2721   18.603   5.7615 0.1711960 8.516726 
1 1 1   28   25   21 o   21.537   3.7326   5.7757   1.1471   4.4790   2.3286   7.0349   2.2610   18.736   5.7036   24.338   4.8164 -5.601387 7.465134 
1 1 1   28   25   22 o   12.032   3.5927   0.2827   1.1633  -1.9384   2.5559   2.1381   2.1350   10.022   4.7477   14.042   5.3934 -4.020413 7.185331 
1 1 1   28   25   23 o   28.732   3.5329   10.242   1.3289   7.4650   2.8723   12.632   2.4730   23.677   6.0441   33.786   3.6597 -10.10936 7.065743 
1 1 1   28   25   24 o   16.285   4.6862   3.1635   1.7398   1.3824   5.3268   4.0274   2.5835   15.418   7.1650   17.152   6.0420 -1.733795 9.372421 
1 1 1   28   26    0 o   66.554   1.5740   44.934   1.4620   43.205   3.1795   46.406   2.7064   65.292   2.4348   67.816   1.9954 -2.523628 3.148048 
1 1 1   28   26    1 o   74.350   1.5972   55.767   1.6748   60.230   3.5543   51.791   3.1672   77.137   2.3039   71.563   2.2129 5.574211 3.194487 
1 1 1   28   26    2 o   51.074   1.5643   26.404   1.1221   26.090   2.3962   26.680   2.1105   50.748   2.3608   51.400   2.0530 -0.6513290 3.128629 
1 1 1   28   26    3 o   20.445   3.3965   4.4491   0.9306   5.4589   2.3255   3.7755   1.5514   22.209   5.3014   18.681   4.2472 3.527954 6.792951 
1 1 1   28   26    4 o   15.766   3.5030   2.4644   0.9551   0.5315   2.4852   3.6710   1.5514   13.144   5.5372   18.389   4.2922 -5.244905 7.005957 
1 1 1   28   26    5 o   17.565   3.4695   3.3601   0.8860   3.8277   1.9753   2.9798   1.6067   18.599   5.1416   16.531   4.6597 2.068441 6.938965 
1 1 1   28   26    6 o   49.772   1.7884   25.205   1.2575   25.645   2.5958   24.791   2.4392   50.173   2.5869   49.371   2.4703 0.8024559 3.576895 
1 1 1   28   26    7 o   20.122   3.6748   4.1369   0.9920   6.9335   2.7709   2.5774   1.5452   24.787   5.7043   15.456   4.6345 9.330666 7.349629 
1 1 1   28   26    8 o   81.555   1.4652   66.897   1.6661   72.091   3.7693   62.782   2.9860   84.289   2.2360   78.821   1.8942 5.468330 2.930412 
1 1 1   28   26    9 f   44.448   1.6808   20.077   1.0553   21.335   2.1934   18.911   2.0337   45.782   2.3955   43.114   2.3585 2.667278 3.361667 
1 1 1   28   26   10 o   16.122   3.8954   2.6657   1.1041   1.6312   2.4699   3.5021   1.9968   14.532   5.7475   17.713   5.2597 -3.180700 7.790875 
1 1 1   28   26   11 o   11.271   3.4335  -0.0561   1.0167  -1.1428   2.3624   0.7649   1.7848   10.770   4.9117   11.773   4.7990 -1.003180 6.866902 
1 1 1   28   26   12 o   76.820   1.8096   60.508   1.9595   59.032   4.0704   61.879   3.7786   75.824   2.6841   77.816   2.4279 -1.992065 3.619280 
1 1 1   28   26   13 o   21.907   3.2442   5.3478   0.9707   5.9873   2.0582   4.7770   1.8371   23.167   4.6057   20.646   4.5703 2.521095 6.488477 
1 1 1   28   26   14 f   21.252   3.4494   4.7137   0.9372   7.6800   2.7034   3.1396   1.4346   25.750   5.4198   16.754   4.2685 8.996344 6.898861 
1 1 1   28   26   15 o   21.006   3.5734   5.1307   1.0517   5.6187   2.0337   4.6080   2.1780   22.219   4.7188   19.792   5.3674 2.427164 7.146724 
1 1 1   28   26   16 o   15.469   4.2145   2.3167   1.2894   2.9522   2.8477   1.7910   2.3562   16.655   6.2775   14.284   5.6249 2.371430 8.428930 
1 1 1   28   26   17 o   12.358   3.2427   0.7157   0.8805  -1.3640   1.6466   3.1058   1.8924   8.3451   3.9115   16.372   5.1732 -8.026523 6.485497 
1 1 1   28   26   18 o   42.790   2.2304   19.569   1.3156   17.532   2.8815   21.280   2.4207   40.391   3.5671   45.189   2.6785 -4.798065 4.460734 
1 1 1   28   26   19 o   11.571   3.6597  -0.4254   1.2671   0.7188   2.3685  -1.7418   2.7249   12.450   5.3310   10.693   5.0154 1.757250 7.319359 
1 1 1   28   26   20 o   27.252   3.4057   8.4273   1.2469   11.477   3.1273   6.4051   2.0736   31.175   5.0156   23.328   4.6084 7.847227 6.811339 
1 1 1   28   26   21 o   20.750   3.9271   5.4445   1.2242   3.7048   2.4453   7.1885   2.4515   17.169   5.8943   24.331   5.1909 -7.161880 7.854162 
1 1 1   28   26   22 o   33.326   3.3343   13.425   1.3320   11.197   3.3915   14.865   2.1934   29.347   5.9857   37.305   2.9398 -7.958649 6.668630 
1 1 1   28   26   23 o   22.789   4.8380   7.4005   1.6073   8.8627   4.2455   6.5096   2.5866   23.350   7.7679   22.229   5.7692 1.120890 9.675953 
1 1 1   28   27    0 f   28.101   2.5980   8.2684   0.9724   7.5418   2.3378   8.7859   1.6650   26.848   4.3538   29.354   2.8361 -2.506222 5.196020 
1 1 1   28   27    1 o   61.145   1.6071   37.985   1.3704   36.646   2.9921   39.116   2.5283   60.070   2.4905   62.221   2.0317 -2.151161 3.214111 
1 1 1   28   27    2 o   23.706   2.9610   6.0561   0.9517   4.7862   1.9538   7.2622   1.8555   20.884   4.7790   26.528   3.4972 -5.644230 5.921916 
1 1 1   28   27    3 o   48.773   1.8543   23.912   1.2338   26.379   3.0013   22.189   2.0951   50.760   2.9564   46.787   2.2390 3.972942 3.708581 
1 1 1   28   27    4 o   55.583   1.8469   31.458   1.4422   31.875   3.0996   31.095   2.6972   55.860   2.7745   55.305   2.4385 0.5552444 3.693772 
1 1 1   28   27    5 o   18.852   3.5297   3.8984   0.9105   3.7908   2.4299   3.9629   1.4561   18.528   5.8629   19.175   3.9322 -0.6475639 7.059462 
1 1 1   28   27    6 o   32.321   2.2126   11.366   0.9254   7.0134   1.9784   15.191   1.7388   25.947   3.8124   38.696   2.2467 -12.74944 4.425113 
1 1 1   28   27    7 o   13.074   4.0646  -0.1463   1.4211   0.0307   2.4791  -0.3840   3.3300   12.405   5.3853   13.743   6.0894 -1.337653 8.129126 
1 1 1   28   27    8 o   18.374   3.5867   3.7428   0.9354   3.6372   2.3562   3.8123   1.5514   18.091   5.7783   18.658   4.2508 -0.5668144 7.173425 
1 1 1   28   27    9 o   22.331   2.9611   5.3857   0.9104   4.7923   1.8616   5.9535   1.7818   20.810   4.5959   23.853   3.7350 -3.042408 5.922144 
1 1 1   28   27   10 o   43.022   2.1292   19.348   1.2537   17.102   2.7955   21.175   2.2733   40.521   3.4495   45.524   2.4968 -5.002872 4.258303 
1 1 1   28   27   11 o   21.232   3.4361   5.1898   1.0985   2.3040   2.3439   7.7353   2.0675   15.378   5.7151   27.087   3.8164 -11.70921 6.872158 
1 1 1   28   27   12 o   19.288   3.5579   4.2449   0.9933   5.2163   2.0306   3.3147   1.9446   21.475   4.8431   17.101   5.2134 4.374023 7.115777 
1 1 1   28   27   13 f   25.028   3.2850   6.9816   1.1191   6.4850   2.4269   7.4066   2.0767   23.712   5.2564   26.344   3.9414 -2.632254 6.569991 
1 1 1   28   27   14 o   15.969   3.6546   2.5871   1.0895   0.2396   2.4730   4.4360   1.9476   12.337   5.3674   19.601   4.9613 -7.264148 7.309147 
1 1 1   28   27   15 o   23.116   3.3528   6.0707   1.0590   6.4543   2.1780   5.7078   2.0613   23.854   4.7336   22.377   4.7495 1.476442 6.705626 
1 1 1   28   27   16 f   13.258   4.1049  -1.0587   1.6643   2.2180   2.9338  -5.3545   3.8461   15.547   6.2252   10.969   5.3524 4.578410 8.209879 
1 1 1   28   27   17 o   25.118   3.2792   7.1949   1.1125   7.8244   2.4607   6.6755   2.0306   25.943   4.9207   24.292   4.3357 1.651546 6.558309 
1 1 1   28   27   18 o   33.735   2.8511   12.370   1.3251   13.661   3.1242   11.419   2.3009   34.893   4.4769   32.577   3.5315 2.315857 5.702134 
1 1 1   28   27   19 o   9.4535   3.2421  -2.6309   1.1141  -3.8185   1.7633  -0.5929   3.0259   6.7885   3.3722   12.119   5.5382 -5.330108 6.484102 
1 1 1   28   27   20 o   11.172   3.5210  -1.1157   1.2587  -4.1779   2.8017   1.3824   2.2856   9.2264   4.5165   13.118   5.4028 -3.892050 7.041931 
1 1 1   28   27   21 o   20.398   4.0256   5.4018   1.2073   5.6433   2.3316   5.1425   2.5037   21.052   5.4838   19.745   5.8949 1.306866 8.051264 
1 1 1   28   27   22 o   15.473   4.0899   2.8884   1.2334   2.0951   2.5958   3.6065   2.3501   14.247   5.7942   16.699   5.7739 -2.451816 8.179889 
1 1 1   28   27   23 o   21.381   3.9978   6.2073   1.6918  -0.0799   4.4544   10.058   2.7279   13.799   6.4616   28.963   4.7093 -15.16468 7.995554 
1 1 1   28   28    0 o   41.933   1.8396   18.290   1.0050   16.196   2.5006   19.698   1.6804   39.704   3.1490   44.162   1.9025 -4.457863 3.679140 
1 1 1   28   28    1 o   26.132   2.4800   6.7807   0.8830   9.7567   2.2149   4.8077   1.4684   30.683   3.6094   21.581   3.4022 9.102211 4.960069 
1 1 1   28   28    2 o   43.456   1.7173   19.506   1.0185   16.933   2.2764   21.590   1.8432   40.705   2.7962   46.208   1.9945 -5.502598 3.434591 
1 1 1   28   28    3 o   19.370   3.0075   3.8891   0.7822   5.9781   1.9722   2.5160   1.2964   23.504   4.3591   15.237   4.1448 8.266076 6.015061 
1 1 1   28   28    4 o   19.318   3.6602   4.1444   1.0110   4.2516   2.2671   4.0581   1.8248   19.472   5.5503   19.164   4.7732 0.3074226 7.320425 
1 1 1   28   28    5 o   13.557   4.0425   0.5661   1.3269   1.2749   2.2948  -0.4055   3.1457   13.746   5.5050   13.368   5.9214 0.3778200 8.085047 
1 1 1   28   28    6 o   47.115   1.6654   22.230   1.0910   26.219   2.5375   19.221   1.9139   50.714   2.5018   43.516   2.1990 7.197437 3.330833 
1 1 1   28   28    7 o   12.958   3.5888   1.1660   0.9535   2.0613   2.1535   0.4547   1.7111   14.811   5.4832   11.105   4.6316 3.706187 7.177583 
1 1 1   28   28    8 o   20.983   3.6962   4.9808   1.0869   4.8906   2.3808   5.0565   1.9999   20.668   5.6146   21.298   4.8086 -0.6294651 7.392344 
1 1 1   28   28    9 o   24.049   3.1038   6.4176   1.0002   5.0504   2.1658   7.5909   1.8586   21.107   5.1654   26.991   3.4429 -5.883644 6.207641 
1 1 1   28   28   10 o   22.636   3.5042   5.7709   1.0910   5.0350   2.4852   6.3467   1.9446   20.797   5.7738   24.475   3.9726 -3.677641 7.008488 
1 1 1   28   28   11 o   24.687   3.2304   6.6613   1.0620   7.0410   2.5467   6.3898   1.8217   24.775   5.2945   24.598   3.7029 0.1766510 6.460899 
1 1 1   28   28   12 o   38.950   2.2449   15.759   1.2239   16.761   2.7126   14.936   2.2303   39.956   3.3944   37.945   2.9388 2.011375 4.489889 
1 1 1   28   28   13 o   14.729   3.8349   2.0790   1.0930   0.9738   2.5375   2.9153   1.9200   13.391   5.6159   16.066   5.2239 -2.675643 7.669890 
1 1 1   28   28   14 o   30.381   2.8487   9.8989   1.1814   10.267   2.8017   9.6307   2.0429   30.543   4.5864   30.219   3.3801 0.3237591 5.697371 
1 1 1   28   28   15 o   17.197   4.0819   3.4022   1.1616   4.0765   2.5743   2.8477   2.1166   18.459   6.0489   15.935   5.4826 2.523805 8.163774 
1 1 1   28   28   16 o   42.149   2.4523   18.817   1.4386   20.573   3.2809   17.446   2.5620   43.653   3.7579   40.646   3.1517 3.007504 4.904591 
1 1 1   28   28   17 o   34.513   2.3984   12.752   1.1678   12.141   2.3777   13.342   2.2948   33.601   3.5382   35.425   3.2389 -1.824574 4.796783 
1 1 1   28   28   18 o   17.799   4.2534   3.9389   1.2723   5.0166   2.7740   3.0259   2.3501   19.615   6.2701   15.984   5.7491 3.630362 8.506877 
1 1 1   28   28   19 o   20.004   3.8686   5.0158   1.1218   5.3821   2.3869   4.6909   2.1166   20.581   5.6356   19.426   5.3014 1.155041 7.737271 
1 1 1   28   28   20 o   26.786   3.8182   9.1688   1.4011   5.8368   2.9952   12.098   2.6327   20.652   6.5059   32.920   3.9986 -12.26776 7.636468 
1 1 1   28   28   21 o   15.790   4.7945   2.2165   1.7433  -0.0645   2.7310   6.2423   4.8200   11.893   5.3778   19.687   7.9391 -7.793492 9.589064 
1 1 1   28   28   22 o   22.096   4.9300   6.6731   1.5955   11.981   4.5588   3.8154   2.4545   27.265   7.9028   16.926   5.8962 10.33934 9.859950 
1 1 1   28   29    0 o   23.757   2.9194   6.4495   0.8746   3.9875   2.0152   8.3374   1.5452   18.935   5.1754   28.580   2.7033 -9.645271 5.838870 
1 1 1   28   29    1 o   37.490   2.0946   14.537   1.0793   13.372   2.4207   15.474   1.9476   35.990   3.3631   38.990   2.4977 -2.999954 4.189123 
1 1 1   28   29    2 f   20.278   3.2780   4.6092   0.8471   3.6280   2.4330   5.1333   1.2995   18.174   5.8784   22.383   2.9028 -4.208921 6.556087 
1 1 1   28   29    3 o   25.309   2.3254   6.3215   0.7988   8.9948   2.0429   4.6049   1.3117   29.463   3.4668   21.155   3.1003 8.307854 4.650894 
1 1 1   28   29    4 o   23.960   3.0955   6.1768   0.9420   6.1901   2.4515   6.1686   1.5299   23.454   5.3436   24.467   3.1264 -1.013508 6.191000 
1 1 1   28   29    5 o   32.621   2.1530   10.845   0.9744   12.012   2.2579   9.9594   1.7142   34.060   3.3146   31.181   2.7487 2.878763 4.306052 
1 1 1   28   29    6 f   31.989   2.4085   10.588   1.0807   11.191   2.3685   10.082   1.9876   32.747   3.6163   31.230   3.1822 1.517336 4.817050 
1 1 1   28   29    7 o   12.106   3.8885  -1.0056   1.3970  -1.4838   2.4115  -0.3471   3.3208   10.570   4.8770   13.641   6.0579 -3.070223 7.777041 
1 1 1   28   29    8 o   42.800   2.0986   19.573   1.1579   15.876   2.8293   22.134   1.9599   38.925   3.6343   46.676   2.0995 -7.750519 4.197165 
1 1 1   28   29    9 o   19.218   3.3567   4.0168   0.9350   6.4758   2.1688   2.1535   1.6435   24.135   4.6594   14.302   4.8331 9.833262 6.713382 
1 1 1   28   29   10 o   14.762   4.2569   1.4589   1.4209   2.2456   2.4852   0.4086   3.3178   15.330   5.8389   14.194   6.1962 1.135683 8.513830 
1 1 1   28   29   11 o   52.202   1.9164   27.774   1.3306   29.921   3.3976   26.392   2.1873   53.541   3.1729   50.864   2.1501 2.676781 3.832829 
1 1 1   28   29   12 o   38.432   2.1933   15.433   1.1917   15.468   2.4207   15.400   2.3470   38.449   3.1480   38.415   3.0548 0.3454208E-01 4.386527 
1 1 1   28   29   13 o   14.757   3.9526   2.0743   1.1573   1.3210   2.4975   2.7249   2.1565   13.775   5.6562   15.738   5.5225 -1.962786 7.905108 
1 1 1   28   29   14 o   30.610   2.8800   10.036   1.2123   10.875   2.8600   9.4187   2.1043   31.425   4.5506   29.795   3.5313 1.629658 5.760002 
1 1 1   28   29   15 o   17.347   3.3863   3.2178   1.1082  -0.6697   2.6266   6.0549   1.9169   11.522   5.2345   23.172   4.2976 -11.64945 6.772692 
1 1 1   28   29   16 o   39.177   2.6656   16.932   1.3549   15.127   3.3608   18.152   2.2702   36.661   4.5835   41.693   2.7225 -5.031761 5.331129 
1 1 1   28   29   17 o   11.369   3.5787  -0.2399   1.1765   0.6513   2.0429  -1.4500   2.7740   11.729   4.9844   11.008   5.1367 0.7214022 7.157490 
1 1 1   28   29   18 o   22.148   4.0096   6.3008   1.2641   5.6003   2.8570   6.8567   2.2671   20.388   6.3403   23.908   4.9100 -3.519827 8.019236 
1 1 1   28   29   19 o   14.721   4.1440   2.2289   1.2583   2.7187   2.9798   1.8708   2.1780   15.708   6.2805   13.733   5.4080 1.975499 8.288070 
1 1 1   28   29   20 o   10.591   3.3440  -0.8205   1.0841  -2.8938   2.0675   1.4653   2.2794   8.1429   3.9646   13.040   5.3863 -4.896811 6.688074 
1 1 1   28   29   21 f   30.673   3.2465   10.930   1.3890   12.211   3.1488   9.9195   2.4852   31.920   4.9324   29.427   4.2227 2.492512 6.493071 
1 1 1   28   30    0 o   45.674   1.7026   21.018   1.0662   22.754   2.5467   19.768   1.8340   47.178   2.6990   44.171   2.0760 3.006824 3.405099 
1 1 1   28   30    1 o   34.928   1.9685   12.635   0.9511   11.099   2.0521   13.962   1.7725   32.819   3.1264   37.037   2.3930 -4.217983 3.937087 
1 1 1   28   30    2 o   23.768   2.8920   5.7722   0.9188   8.2514   2.3286   4.1564   1.5176   27.964   4.1636   19.572   4.0150 8.391640 5.784066 
1 1 1   28   30    3 o   35.742   2.0140   13.059   0.9547   13.379   2.4146   12.850   1.5790   35.921   3.3609   35.563   2.2200 0.3587914 4.027956 
1 1 1   28   30    4 o   21.682   2.8061   5.2834   0.7860   3.7202   1.8217   6.4696   1.3824   18.244   4.8914   25.120   2.7516 -6.875986 5.612210 
1 1 1   28   30    5 o   45.701   1.8033   21.168   1.1037   22.355   2.7648   20.380   1.8371   46.581   2.9678   44.821   2.0493 1.759426 3.606556 
1 1 1   28   30    6 o   13.991   4.0692   1.0501   1.2858   1.7695   2.1043  -0.0799   3.3055   14.135   5.3760   13.847   6.1099 0.2878838 8.138323 
1 1 1   28   30    7 o   38.830   2.1054   15.566   1.1068   15.640   2.6604   15.514   1.8954   38.701   3.4370   38.958   2.4326 -0.2574158 4.210811 
1 1 1   28   30    8 o   20.978   3.5286   5.0617   1.0170   3.9414   2.6204   5.7723   1.6620   18.510   6.1028   23.447   3.5441 -4.936897 7.057226 
1 1 1   28   30    9 o   11.341   3.7291  -1.1873   1.2492  -1.4193   1.9354  -0.7649   3.5236   9.2474   4.3056   13.435   6.0900 -4.187679 7.458275 
1 1 1   28   30   10 o   29.665   2.5278   9.3125   1.0551   8.9119   2.1965   9.6829   2.0306   28.951   3.7935   30.380   3.3420 -1.429586 5.055635 
1 1 1   28   30   11 o   13.819   3.5393   1.2044   1.0813  -1.7818   2.5682   3.3761   1.8678   10.519   4.9216   17.120   5.0876 -6.600814 7.078562 
1 1 1   28   30   12 o   40.425   2.1628   16.963   1.2184   18.211   2.7556   15.974   2.1842   41.600   3.3120   39.250   2.7824 2.349930 4.325636 
1 1 1   28   30   13 o   34.480   2.5929   12.544   1.2441   14.008   2.8539   11.412   2.2057   36.071   3.9559   32.889   3.3532 3.182117 5.185869 
1 1 1   28   30   14 o   39.329   2.2042   15.579   1.1740   21.682   3.0290   11.717   1.9169   45.180   3.3522   33.478   2.8629 11.70147 4.408340 
1 1 1   28   30   15 o   13.158   3.8822   1.1389   1.1828   1.7725   2.6911   0.6420   2.1105   14.401   5.8852   11.914   5.0645 2.487504 7.764372 
1 1 1   28   30   16 o   14.222   4.3916   1.0404   1.6185   1.0291   2.7402   1.0568   3.9537   13.425   5.7408   15.018   6.6473 -1.593251 8.783191 
1 1 1   28   30   17 o   15.762   4.1910   2.9032   1.2211   3.6311   3.0290   2.4115   2.0459   16.972   6.4514   14.553   5.3513 2.419249 8.381984 
1 1 1   28   30   18 o   20.426   4.4749   5.4564   1.4009   6.5771   3.2317   4.5988   2.4730   21.915   6.7290   18.937   5.9008 2.977264 8.949810 
1 1 1   28   30   19 o   23.088   4.1809   6.9148   1.3456   7.8950   3.1427   6.1809   2.3531   24.029   6.4164   22.148   5.3619 1.880095 8.361872 
1 1 1   28   30   20 f   50.706   2.1516   27.622   1.5280   27.531   3.3055   27.700   2.8416   50.341   3.2831   51.071   2.7820 -0.7298889 4.303259 
1 1 1   28   30   21 o   14.122   4.2038   1.7086   1.3112   0.1075   4.9889   2.2794   1.7787   14.399   6.7597   13.845   4.9994 0.5536203 8.407590 
1 1 1   28   31    0 o   59.830   1.5147   36.378   1.2581   35.988   2.8170   36.692   2.2733   59.440   2.3696   60.220   1.8875 -0.7793427 3.029468 
1 1 1   28   31    1 o   13.337   3.3735   1.6962   0.7832   1.9200   1.8985   1.5391   1.3332   14.173   5.1604   12.502   4.3465 1.670201 6.746941 
1 1 1   28   31    2 o   27.588   2.4907   8.0137   0.8872   7.5663   2.2856   8.2975   1.4500   26.685   4.2825   28.492   2.5445 -1.807634 4.981440 
1 1 1   28   31    3 o   23.726   2.9401   5.7547   0.9255   7.9688   2.4269   4.3899   1.4961   27.304   4.4441   20.147   3.8505 7.157389 5.880186 
1 1 1   28   31    4 o   51.578   1.6766   26.938   1.1764   28.428   2.8447   25.888   2.0060   52.633   2.7024   50.524   1.9852 2.109013 3.353183 
1 1 1   28   31    5 o   23.320   2.9222   5.7667   0.9092   6.5710   2.2088   5.2040   1.5452   24.321   4.7090   22.319   3.4616 2.001362 5.844452 
1 1 1   28   31    6 o   38.100   2.0368   15.088   1.0703   14.110   2.3900   15.882   1.9384   36.811   3.2463   39.388   2.4607 -2.577354 4.073530 
1 1 1   28   31    7 o   13.677   3.5144   1.8307   0.8757   1.7418   1.9292   1.9046   1.6036   13.721   5.1679   13.633   4.7642 0.8871841E-01 7.028800 
1 1 1   28   31    8 o   17.576   3.9326   3.4463   1.0322   3.9352   2.8017   3.1611   1.6343   18.427   6.3103   16.725   4.6949 1.702787 7.865254 
1 1 1   28   31    9 f   29.751   2.8135   9.0531   1.1292   12.478   2.9460   6.9243   1.8309   33.915   4.3433   25.588   3.5777 8.327477 5.627081 
1 1 1   28   31   10 o   13.813   3.7158   1.7879   1.0061   1.4899   2.0122   2.0859   2.0122   13.260   5.2055   14.365   5.3039 -1.105588 7.431568 
1 1 1   28   31   11 o   47.482   2.1651   23.331   1.4087   25.120   3.3577   22.039   2.4269   48.768   3.4425   46.196   2.6267 2.572575 4.330190 
1 1 1   28   31   12 o   19.700   3.7459   4.5621   1.0672   5.2101   2.2456   3.9752   2.0337   21.006   5.3336   18.394   5.2611 2.611973 7.491739 
1 1 1   28   31   13 o   18.553   4.0605   4.1750   1.2170   2.9891   3.0106   4.9797   2.0429   16.544   6.3935   20.562   5.0073 -4.017893 8.120907 
1 1 1   28   31   14 o   14.906   3.9047   2.3492   1.1005   1.7510   2.6726   2.7679   1.8708   14.350   5.8648   15.462   5.1566 -1.112399 7.809323 
1 1 1   28   31   15 o   17.538   4.1392   3.6897   1.1799   5.0565   2.8047   2.6972   2.0367   19.779   6.3030   15.296   5.3669 4.482796 8.278346 
1 1 1   28   31   16 o   17.484   4.2907   3.6148   1.3197   6.4113   3.1519   1.6005   2.2702   21.593   6.6484   13.375   5.4259 8.218002 8.581486 
1 1 1   28   31   17 o   20.716   3.6929   5.3870   1.2244   2.5129   2.7863   7.6401   2.1842   15.309   6.0888   26.124   4.1805 -10.81478 7.385775 
1 1 1   28   31   18 o   29.621   2.6730   9.6264   1.0999   10.801   2.5375   8.7275   1.9415   30.941   4.1005   28.300   3.4302 2.641270 5.346025 
1 1 1   28   31   19 o   32.526   3.3259   12.505   1.3925   12.144   3.3792   12.758   2.3685   30.930   5.6746   34.121   3.4707 -3.191854 6.651794 
1 1 1   28   31   20 o   12.923   3.6989   1.1459   1.1243  -0.6973   2.1135   3.2410   2.4023   9.9811   4.5894   15.865   5.8021 -5.883471 7.397707 
1 1 1   28   32    0 f   17.287   3.6610   3.2435   0.8998   3.4314   2.5774   3.1427   1.3824   17.670   6.0525   16.903   4.1208 0.7672215 7.322097 
1 1 1   28   32    1 o   23.246   2.8341   5.9827   0.7970   5.1395   2.1350   6.4850   1.2718   21.314   5.0745   25.177   2.5257 -3.862703 5.668293 
1 1 1   28   32    2 o   17.207   3.7763   2.8516   1.2353   5.1333   1.9692  -0.9892   3.3147   21.427   4.7221   12.986   5.8945 8.441026 7.552679 
1 1 1   28   32    3 o   29.239   2.5149   9.0383   0.9515   8.5954   2.4453   9.3204   1.5575   28.330   4.3158   30.148   2.5831 -1.818829 5.029758 
1 1 1   28   32    4 o   20.943   3.2766   4.7502   0.8618   5.1671   2.4791   4.5281   1.3210   21.016   5.7384   20.869   3.1649 0.1466484 6.553292 
1 1 1   28   32    5 o   56.380   1.7015   31.823   1.2929   36.799   3.2778   28.582   2.1350   59.740   2.7434   53.019   2.0135 6.720482 3.402986 
1 1 1   28   32    6 o   26.755   3.2318   8.1131   1.1169   6.6140   2.6020   9.2406   1.9569   23.792   5.5622   29.717   3.2925 -5.924450 6.463623 
1 1 1   28   32    7 o   17.996   3.5603   3.4572   0.9082   5.6924   2.4054   2.1012   1.4592   22.045   5.4738   13.946   4.5541 8.098868 7.120541 
1 1 1   28   32    8 o   27.963   2.8640   8.6977   1.0213   7.3882   2.4269   9.6491   1.7633   25.454   4.9436   30.473   2.8932 -5.019447 5.728045 
1 1 1   28   32    9 o   26.896   3.2339   8.1618   1.1440   7.2960   2.6358   8.8258   2.0214   24.924   5.4382   28.868   3.5011 -3.944300 6.467705 
1 1 1   28   32   10 o   32.927   2.6020   11.550   1.1865   15.084   2.5313   8.4326   2.2333   37.849   3.3439   28.005   3.9874 9.844408 5.203974 
1 1 1   28   32   11 o   12.368   4.0091  -1.2494   1.6095  -0.0922   2.8262  -2.7802   3.7386   12.581   5.5877   12.155   5.7506 0.4258356 8.018225 
1 1 1   28   32   12 o   27.215   3.2812   8.4703   1.1948   12.174   2.5651   5.2408   2.2364   33.535   3.8245   20.895   5.3329 12.64038 6.562487 
1 1 1   28   32   13 o   21.290   3.7451   5.5503   1.1549   4.1011   2.8508   6.5372   1.9415   18.135   6.3508   24.444   3.9713 -6.309381 7.490250 
1 1 1   28   32   14 o   14.983   4.0221   2.1887   1.1701   4.1042   2.8078   0.8202   2.0060   18.041   6.3042   11.925   4.9968 6.116657 8.044290 
1 1 1   28   32   15 o   15.125   4.0170   2.4181   1.2443   0.8602   2.8754   3.6065   2.1934   13.252   5.7768   16.998   5.5834 -3.746009 8.034048 
1 1 1   28   32   16 o   14.039   4.0147   1.7699   1.2473   1.0353   2.9245   2.3163   2.1750   13.557   5.8666   14.521   5.4822 -0.9637527 8.029451 
1 1 1   28   32   17 o   12.284   3.9608  -0.2958   1.5043  -0.8909   2.7587   0.4178   3.3085   11.269   5.2057   13.299   5.9710 -2.030320 7.921635 
1 1 1   28   32   18 o   13.855   4.2272   1.2044   1.5201   2.1412   2.4361  -0.3502   4.0427   14.205   5.6790   13.506   6.2631 0.6987019 8.454371 
1 1 1   28   32   19 o   21.077   4.0841   6.0025   1.2786   5.0043   3.0536   6.7215   2.1995   18.698   6.5704   23.457   4.8529 -4.759182 8.168264 
1 1 1   28   33    0 o   14.483   4.2637   0.8143   1.2486   4.0274   3.8707  -0.7158   1.8432   19.207   7.2953   9.7600   4.4154 9.446929 8.527419 
1 1 1   28   33    1 o   13.917   3.3388   1.6244   0.7246   3.9506   2.1965   0.4792   1.0813   18.523   5.5197   9.3103   3.7580 9.212709 6.677533 
1 1 1   28   33    2 o   12.551   3.3738   1.3203   0.7626   2.0029   2.0890   0.9277   1.2012   14.437   5.3893   10.666   4.0602 3.770882 6.747563 
1 1 1   28   33    3 o   15.855   3.1260   2.8093   0.7872   1.2073   1.9753   3.8707   1.3087   12.813   5.1170   18.897   3.5923 -6.084270 6.252051 
1 1 1   28   33    4 o   28.147   2.8154   9.0399   0.9386   6.6877   2.3839   10.568   1.5483   24.187   5.0886   32.108   2.4111 -7.921446 5.630874 
1 1 1   28   33    5 o   16.582   3.0459   3.0300   0.8515   0.2765   2.2579   4.6971   1.3670   11.974   5.1678   21.191   3.2255 -9.217146 6.091819 
1 1 1   28   33    6 o   16.190   3.6387   2.6235   0.8659   5.0074   2.5252   1.3793   1.3179   20.436   5.8681   11.943   4.3043 8.493018 7.277495 
1 1 1   28   33    7 o   30.913   2.5879   9.9649   1.0786   11.449   2.7187   8.9887   1.7879   32.495   4.1833   29.332   3.0477 3.162643 5.175803 
1 1 1   28   33    8 o   10.861   3.5554  -0.7497   1.0588  -0.6482   1.5452  -0.9708   3.3638   8.8699   4.0257   12.853   5.8616 -3.983011 7.110857 
1 1 1   28   33    9 o   16.009   4.7781   1.8836   1.7051   1.3916   2.6880   2.7371   4.6633   14.158   5.8487   17.860   7.5574 -3.702702 9.556217 
1 1 1   28   33   10 o   41.788   2.0394   17.929   1.1797   21.022   2.7863   15.658   2.0459   44.714   3.1157   38.863   2.6323 5.850552 4.078787 
1 1 1   28   33   11 o   28.026   3.3427   8.6650   1.2633   11.919   3.0874   6.4113   2.1381   32.478   4.7529   23.573   4.7016 8.905277 6.685470 
1 1 1   28   33   12 o   17.181   4.1222   3.5470   1.1920   3.2379   2.8262   3.7724   2.0613   16.690   6.2611   17.671   5.3637 -0.9811764 8.244401 
1 1 1   28   33   13 o   10.400   3.4786  -1.9250   1.2719  -0.7158   1.9446  -4.2117   3.6772   9.7991   4.4656   11.000   5.3350 -1.200890 6.957252 
1 1 1   28   33   14 o   25.443   3.2698   7.2264   1.1130   9.9809   2.8385   5.4497   1.8309   29.242   4.8535   21.643   4.3828 7.599049 6.539511 
1 1 1   28   33   15 o   13.903   4.1606   1.1819   1.4199   2.1443   2.2118  -0.5437   3.9659   14.237   5.4846   13.569   6.2580 0.6683073 8.321290 
1 1 1   28   33   16 o   15.869   3.9093   2.6923   1.2671  -0.1290   3.0474   4.7002   2.1688   12.443   5.6488   19.296   5.4058 -6.853324 7.818697 
1 1 1   28   33   17 o   29.867   3.4376   10.820   1.3323   9.1607   3.0351   12.119   2.3747   26.562   5.8700   33.171   3.5794 -6.609121 6.875253 
1 1 1   28   33   18 f   9.8525   3.4637  -3.4200   1.3780  -3.7540   2.0644  -2.7494   4.1441   7.5928   3.7453   12.112   5.8276 -4.519298 6.927314 
1 1 1   28   34    0 o   34.816   3.4791   13.168   0.7863   13.889   4.4421   13.013   0.9554   33.694   6.8301   35.937   1.3292 -2.243217 6.958214 
1 1 1   28   34    1 f   11.472   3.4282   0.6949   0.6037   1.3425   2.9092   0.5253   0.7619   14.549   6.0519   8.3952   3.2226 6.153700 6.856398 
1 1 1   28   34    2 o   19.090   3.1147   4.4349   0.8163   1.8493   2.3624   5.7999   1.2472   14.456   5.6476   23.724   2.6286 -9.267989 6.229365 
1 1 1   28   34    3 o   22.204   3.2116   5.8932   0.8861   3.9291   2.4023   7.0410   1.4039   18.298   5.8335   26.110   2.6884 -7.812561 6.423195 
1 1 1   28   34    4 o   13.879   3.4717   1.9074   0.7568   2.3470   2.3286   1.6957   1.1213   15.200   5.6869   12.557   3.9836 2.642766 6.943335 
1 1 1   28   34    5 o   22.841   3.2953   5.5892   0.9846   8.5678   2.5989   3.7724   1.5852   27.422   4.9170   18.259   4.3885 9.162642 6.590568 
1 1 1   28   34    6 o   25.067   2.7045   6.6199   0.9378   7.6462   2.2118   5.8644   1.6282   26.578   4.1610   23.556   3.4559 3.021927 5.408991 
1 1 1   28   34    7 o   21.342   3.4909   5.1687   0.9868   5.0903   2.6143   5.2163   1.5852   20.509   5.9974   22.174   3.5743 -1.665014 6.981705 
1 1 1   28   34    8 o   15.201   3.6555   2.5260   0.9287   2.1873   2.3562   2.7464   1.5329   14.853   5.6771   15.548   4.6067 -0.6952667 7.311053 
1 1 1   28   34    9 o   32.631   2.9742   12.129   1.2237   9.6768   2.8723   13.950   2.1320   28.765   5.1819   36.496   2.9208 -7.731672 5.948347 
1 1 1   28   34   10 o   11.167   3.4551  -0.0095   1.0256  -1.4100   2.7894   0.8049   1.6220   11.155   5.1842   11.179   4.5689 -0.2431870E-01 6.910171 
1 1 1   28   34   11 o   17.502   4.3790   3.0734   1.6280   5.6555   2.6266  -1.1366   4.2824   21.183   5.9537   13.821   6.4232 7.361960 8.758096 
1 1 1   28   34   12 o   11.448   3.6480  -0.3697   1.2384  -1.2380   2.9430   0.2611   2.1381   11.506   5.3386   11.390   4.9730 0.1158266 7.296014 
1 1 1   28   34   13 o   11.951   3.8902  -0.4984   1.4169  -0.3533   2.2886  -0.7342   3.7202   10.885   4.9225   13.016   6.0252 -2.130774 7.780376 
1 1 1   28   34   14 o   12.393   3.8996   0.0122   1.3874   1.3056   2.9368  -1.1459   2.6296   13.889   5.9413   10.898   5.0526 2.991155 7.799242 
1 1 1   28   34   15 f   10.776   3.6742  -1.3159   1.1716  -1.7388   1.6497  -0.2796   4.0427   7.8633   3.7573   13.688   6.3151 -5.824860 7.348319 
1 1 1   28   34   16 o   13.432   4.2801   0.3946   1.7256   1.2534   3.0566  -0.7188   3.9629   13.708   5.9656   13.156   6.1392 0.5516539 8.560240 
1 1 1   28   34   17 o   13.011   3.0534   0.6716   0.9398  -3.2348   2.0122   4.0950   1.7633   7.7618   3.8072   18.259   4.7747 -10.49749 6.106795 
1 1 1   28   34   18 o   14.261   4.1091   2.1290   1.3298   1.0598   3.4529   2.7986   2.1627   13.615   6.1067   14.906   5.4997 -1.291218 8.218154 
1 1 1   28   35    0 f   20.661   3.4135   5.1627   0.5029   3.7448   3.2195   5.4251   0.5960   18.119   6.7051   23.202   1.2843 -5.082823 6.826991 
1 1 1   28   35    1 o   22.570   3.9604   5.4907   0.6478   6.5495   4.2301   5.2992   0.7649   22.272   7.7421   22.868   1.6725 -0.5959682 7.920739 
1 1 1   28   35    2 f   24.563   3.5308   7.5155   0.8017   5.3699   3.2625   8.2145   1.0629   20.705   6.8095   28.422   1.8699 -7.717691 7.061549 
1 1 1   28   35    3 o   12.674   3.3267   1.1020   0.8328  -1.3640   2.8508   2.1197   1.1766   11.502   5.3051   13.845   4.0154 -2.343328 6.653388 
1 1 1   28   35    4 o   19.496   4.4322   4.4926   1.4516   5.5572   2.2979   2.6665   3.9414   21.774   5.3156   17.218   7.0937 4.555887 8.864314 
1 1 1   28   35    5 f   21.988   3.9507   5.8240   1.5035   9.0071   2.4238   0.6236   3.9598   28.815   4.2059   15.161   6.6889 13.65338 7.901310 
1 1 1   28   35    6 o   20.942   3.6430   4.9998   0.9876   5.6463   2.7863   4.6449   1.5299   21.370   6.1731   20.514   3.8702 0.8559532 7.286017 
1 1 1   28   35    7 o   20.036   3.3400   4.8506   0.8847   3.2225   2.5835   5.6986   1.3455   16.724   6.0267   23.348   2.8815 -6.623972 6.680082 
1 1 1   28   35    8 o   15.280   3.5085   2.5588   0.9078   1.1520   2.6112   3.3085   1.3916   13.499   5.6808   17.060   4.1192 -3.561028 7.017051 
1 1 1   28   35    9 o   15.201   3.7849   2.2571   1.0628   4.6234   2.4822   0.4854   1.8586   19.242   5.8950   11.161   4.7488 8.080923 7.569808 
1 1 1   28   35   10 o   37.135   2.4637   14.692   1.2562   15.858   2.9737   13.839   2.1750   38.066   3.9060   36.205   3.0037 1.861179 4.927386 
1 1 1   28   35   11 o   10.942   3.2890   0.4329   0.8968  -0.2796   2.1197   0.9554   1.5544   10.661   4.7832   11.222   4.5155 -0.5605745 6.577931 
1 1 1   28   35   12 o   12.708   3.8063   1.0896   1.1099   1.1090   3.0044   1.0783   1.7603   13.661   5.9295   11.754   4.7743 1.907684 7.612686 
1 1 1   28   35   13 o   26.079   3.5245   8.1392   1.2376   7.1332   2.7525   8.9610   2.2487   23.699   5.8378   28.460   3.9507 -4.760679 7.048942 
1 1 1   28   35   14 o   10.769   3.5817  -1.9191   1.4386  -3.3976   2.9921  -0.5499   2.7709   9.9603   4.8250   11.578   5.2947 -1.617660 7.163434 
1 1 1   28   35   15 o   19.614   3.9496   4.9984   1.1537   4.6019   2.4730   5.3453   2.1627   18.605   5.9174   20.623   5.2328 -2.017771 7.899195 
1 1 1   28   35   16 o   16.471   4.2510   3.4868   1.2778   3.2717   3.1826   3.6311   2.1350   16.146   6.4760   16.796   5.5086 -0.6498051 8.502001 
1 1 1   28   35   17 o   11.019   3.2584  -0.2774   0.9419  -2.6388   1.6650   2.7986   2.1688   7.1209   3.4849   14.918   5.5068 -7.796906 6.516798 
1 1 1   28   36    0 o   25.559   5.8928   9.1048   2.4685   9.6553   4.2977   8.3620   5.7999   26.985   7.6258   24.134   8.9859 2.851404 11.78556 
1 1 1   28   36    1 o   17.159   3.9924   1.9316   0.4272   7.0134   4.1503   1.3486   0.4762   23.011   7.6803   11.307   2.1836 11.70426 7.984708 
1 1 1   28   36    2 o   21.444   3.7099   5.7423   0.6413   3.5144   3.9690   6.1716   0.7649   18.187   7.2564   24.701   1.5484 -6.514017 7.419794 
1 1 1   28   36    3 o   17.425   3.1196   3.4008   0.7144   3.4345   2.0183   3.3823   1.1059   17.161   5.3275   17.690   3.2472 -0.5283051 6.239147 
1 1 1   28   36    4 o   18.015   3.6323   3.6769   0.8877   4.1533   2.6327   3.4345   1.3394   18.494   6.1171   17.536   3.9185 0.9582634 7.264529 
1 1 1   28   36    5 o   14.538   4.1289   1.5706   1.3392   2.6604   2.1228  -0.2918   3.6280   15.423   5.4723   13.652   6.1844 1.771413 8.257874 
1 1 1   28   36    6 o   25.477   3.0740   6.9694   0.9956   8.8474   2.7310   5.8921   1.5667   27.422   5.1688   23.531   3.3291 3.891405 6.148097 
1 1 1   28   36    7 o   27.621   2.4947   8.3565   0.9271   7.0103   2.0920   9.4280   1.6650   25.217   4.1481   30.026   2.7727 -4.808729 4.989429 
1 1 1   28   36    8 o   15.244   4.2657   1.5904   1.5600   4.0765   2.7402  -1.6957   3.6219   18.056   6.2356   12.432   5.8224 5.624292 8.531306 
1 1 1   28   36    9 o   10.127   3.1352  -0.6994   0.9497  -2.7464   1.9876   1.1735   1.8186   8.1196   3.9331   12.135   4.8836 -4.015013 6.270490 
1 1 1   28   36   10 o   10.350   3.3436  -0.8057   1.0989  -2.0521   2.6511   0.0768   1.8770   10.194   4.8321   10.506   4.6227 -0.3121777 6.687152 
1 1 1   28   36   11 o   14.752   3.6473   2.5154   0.9541   1.9630   2.0183   3.0106   1.8094   13.701   5.2493   15.803   5.0652 -2.101339 7.294598 
1 1 1   28   36   12 o   13.514   4.1131  -0.1545   1.6114   3.2379   3.0751  -3.8891   3.3853   16.488   6.4430   10.541   5.1144 5.947025 8.226135 
1 1 1   28   36   13 o   21.877   3.5793   5.8350   1.0503   6.2300   2.5774   5.5634   1.7725   21.856   5.7993   21.899   4.1968 -0.4310989E-01 7.158553 
1 1 1   28   36   14 o   12.981   4.0227  -0.3484   1.5365   3.3178   3.2225  -3.6895   2.9368   16.312   6.5274   9.6503   4.7033 6.662011 8.045382 
1 1 1   28   36   15 o   12.439   3.6263   1.2784   1.0355   0.9216   2.2518   1.5821   1.9169   12.168   5.2036   12.711   5.0520 -0.5433912 7.252583 
1 1 1   28   36   16 o   13.570   3.9884   1.8269   1.2040   2.5651   3.0044   1.3332   2.0091   14.866   6.1648   12.273   5.0619 2.592415 7.976716 
1 1 1   28   37    0 o   19.617   5.6535   4.3470   2.5123   1.9907   4.7401   7.0042   5.3453   17.020   7.4180   22.215   8.5335 -5.195789 11.30694 
1 1 1   28   37    1 f   25.011   5.6951   8.9177   2.2953   8.3866   4.6418   9.4372   4.5404   24.197   8.1224   25.825   7.9853 -1.628506 11.39026 
1 1 1   28   37    2 o   16.249   5.0753   1.1876   2.3181   2.4637   4.0059  -0.5652   5.5019   16.687   7.0298   15.811   7.3222 0.8751068 10.15052 
1 1 1   28   37    3 o   23.710   4.1781   6.8320   0.6653   6.4727   4.9766   6.8874   0.7680   21.337   8.2255   26.082   1.4723 -4.744717 8.356205 
1 1 1   28   37    4 o   10.995   3.2847   0.5793   0.7958   0.9339   2.2180   0.3809   1.2411   12.539   5.2542   9.4512   3.9435 3.087523 6.569397 
1 1 1   28   37    5 o   13.834   4.2519   0.7550   1.5196   1.4930   2.4238  -0.4854   4.0735   13.648   5.5827   14.019   6.4146 -0.3710155 8.503759 
1 1 1   28   37    6 o   18.638   3.7086   3.9404   0.9392   5.7477   2.6358   2.9399   1.4592   21.341   5.9531   15.935   4.4243 5.405623 7.417166 
1 1 1   28   37    7 o   28.860   3.2525   9.6640   1.1283   8.8689   3.0228   10.138   1.8002   26.701   5.8220   31.018   2.9018 -4.317184 6.505085 
1 1 1   28   37    8 o   19.651   3.5742   4.6709   0.9846   4.8814   2.2702   4.5097   1.7388   19.718   5.5328   19.584   4.5265 0.1342888 7.148497 
1 1 1   28   37    9 o   11.967   3.9408  -1.0588   1.5822  -1.4008   2.8170  -0.6205   3.6096   10.999   5.1485   12.935   5.9676 -1.936030 7.881526 
1 1 1   28   37   10 o   13.325   3.7008   1.7033   0.9898   1.9661   2.3900   1.5176   1.6896   14.137   5.6340   12.512   4.8002 1.625007 7.401598 
1 1 1   28   37   11 o   23.812   3.8765   6.8750   1.2364   8.8965   3.0689   5.5112   2.0705   26.291   5.9711   21.334   4.9451 4.957317 7.752949 
1 1 1   28   37   12 o   14.074   3.7489   1.9792   1.0957   0.3963   2.2211   3.5205   2.1627   11.515   5.0478   16.633   5.5442 -5.118390 7.497866 
1 1 1   28   37   13 o   12.372   3.8591  -0.0032   1.2658   3.0075   3.2195  -1.9538   2.0859   15.887   6.4555   8.8569   4.2304 7.029609 7.718134 
1 1 1   28   37   14 o   19.309   4.0328   4.9597   1.1877   4.4882   2.5528   5.3699   2.2211   18.169   6.0235   20.450   5.3639 -2.281633 8.065636 
1 1 1   28   38    0 o   20.316   5.3229   5.4651   2.0858   6.3252   3.4345   4.1349   5.3115   21.715   6.9803   18.918   8.0380 2.796930 10.64586 
1 1 1   28   38    1 f   15.770   4.7176   1.7176   1.7975   4.3868   4.1779  -0.2980   3.1549   18.757   7.4572   12.784   5.7803 5.973632 9.435183 
1 1 1   28   38    2 o   16.503   4.9684   2.2987   1.8939   2.7218   2.7924   1.4070   5.8859   15.853   6.1510   17.153   7.8042 -1.300865 9.936877 
1 1 1   28   38    3 o   16.874   5.3379   1.8138   2.5736   1.9200   4.4913   1.6712   6.0273   16.374   7.1778   17.374   7.9026 -0.9997768 10.67578 
1 1 1   28   38    4 o   35.774   2.1411   11.079   0.8082   20.736   3.3423   7.9995   1.0660   43.580   3.8347   27.968   1.9057 15.61192 4.282151 
1 1 1   28   38    5 o   14.291   3.5174   1.9358   0.8234   4.3499   2.3562   0.6390   1.2657   18.606   5.7523   9.9763   4.0497 8.629415 7.034859 
1 1 1   28   38    6 o   36.273   1.9524   13.617   0.9481   15.191   2.4084   12.595   1.5636   37.660   3.1976   34.886   2.2411 2.774277 3.904760 
1 1 1   28   38    7 o   30.499   2.9692   10.989   1.0561   8.6415   2.7587   12.445   1.7111   26.477   5.3966   34.520   2.4784 -8.042990 5.938495 
1 1 1   28   38    8 o   11.323   3.7948  -1.5582   1.4487  -1.6620   2.2886  -1.3793   3.9475   9.6898   4.5561   12.956   6.0698 -3.266339 7.589520 
1 1 1   28   38    9 o   20.738   3.7008   4.9618   0.9548   6.5649   2.9706   4.2025   1.4070   22.167   6.3645   19.308   3.7783 2.859514 7.401504 
1 1 1   28   38   10 o   22.063   3.4891   5.9564   1.0480   5.6248   2.3777   6.2177   1.8739   20.942   5.5761   23.183   4.1956 -2.241117 6.978248 
1 1 1   28   38   11 o   13.678   4.2971   0.7051   1.7019   1.8493   3.0904  -0.6973   3.7878   14.406   6.1265   12.950   6.0271 1.456347 8.594154 
1 1 1   28   38   12 o   33.344   2.5687   11.697   1.1567   17.384   2.9983   8.1254   1.8831   39.464   3.7987   27.224   3.4586 12.24043 5.137341 
1 1 1   28   38   13 o   27.815   3.7400   9.6899   1.1930   9.4095   3.5727   9.8304   1.7910   25.396   6.8686   30.233   2.9619 -4.837387 7.479974 
1 1 1   28   39    0 o   15.871   4.8563   1.7736   2.0219   3.3485   4.1933   0.3072   3.9045   17.433   7.2595   14.309   6.4524 3.123734 9.712555 
1 1 1   28   39    1 o   12.533   4.0543  -0.8608   1.6515   0.3594   3.0689  -2.2825   3.5758   13.163   5.8373   11.904   5.6280 1.259156 8.108564 
1 1 1   28   39    2 f   16.685   5.2502   2.1064   2.4912   2.5559   4.6264   1.5821   5.3975   16.787   7.3225   16.584   7.5259 0.2032318 10.50038 
1 1 1   28   39    3 o   17.126   4.9577   3.1904   1.9566   4.2117   3.0966   1.4377   5.3146   17.962   6.5856   16.289   7.4124 1.673012 9.915302 
1 1 1   28   39    4 o   17.498   5.4001   2.7618   2.4704  -0.9124   4.2301   7.9196   5.9382   13.561   6.3339   21.434   8.7480 -7.872886 10.80022 
1 1 1   28   39    5 o   15.472   4.7052   1.8605   1.8005   0.0307   3.0781   4.4390   4.3377   12.699   5.7275   18.245   7.4666 -5.546361 9.410336 
1 1 1   28   39    6 o   18.003   3.3145   3.8502   0.8388   3.1519   2.3562   4.2363   1.3025   16.142   5.7615   19.864   3.2786 -3.721849 6.629036 
1 1 1   28   39    7 o   14.059   3.5237   2.1558   0.8437   3.0566   2.1074   1.5544   1.4070   15.893   5.4703   12.224   4.4433 3.668425 7.047499 
1 1 1   28   39    8 o   30.691   3.3370   11.255   1.1557   10.153   3.3208   11.843   1.7725   27.845   6.1286   33.537   2.6427 -5.691647 6.674093 
1 1 1   28   39    9 o   13.323   4.1598   0.6633   1.5223   1.6036   2.3869  -0.9923   4.2025   13.369   5.5163   13.277   6.2278 0.9210873E-01 8.319510 
1 1 1   28   39   10 o   12.865   3.9973   1.0379   1.0792   1.3885   4.1687   0.9155   1.4561   14.915   6.6992   10.815   4.3628 4.099163 7.994614 
1 1 1   28   39   11 o   25.597   2.8128   7.2585   0.9984   9.1085   2.3562   5.8982   1.7326   28.218   4.1750   22.975   3.7706 5.242746 5.625682 
1 1 1   28   39   12 o   14.616   4.5724   1.9330   1.3265   5.4098   5.2439   0.7557   1.7756   18.196   7.8647   11.035   4.6661 7.160949 9.144721 
1 1 1   28   40    0 o   27.673   4.5962   10.245   1.7664   10.466   3.3608   9.9994   3.7233   28.478   6.0795   26.868   6.8949 1.609446 9.192368 
1 1 1   28   40    1 o   23.615   5.7042   8.8402   2.2845   8.6507   4.2056   9.0655   5.0012   23.828   7.7307   23.402   8.3898 0.4253292 11.40847 
1 1 1   28   40    2 o   23.136   5.7904   8.1152   2.1986   5.7754   3.4621   12.187   6.0242   20.247   7.0074   26.026   9.2202 -5.779030 11.58084 
1 1 1   28   40    3 o   18.571   5.4152   3.2676   2.3665  -1.5299   4.0212   10.128   5.7508   12.976   6.0874   24.167   8.9578 -11.19154 10.83044 
1 1 1   28   40    4 o   11.950   4.0554  -2.6825   1.7417  -0.4977   2.4269  -8.2360   6.1686   11.072   5.0305   12.827   6.3624 -1.754850 8.110859 
1 1 1   28   40    5 o   16.181   5.2094   1.3905   2.5427  -0.9708   4.4943   4.4667   5.8552   13.830   6.4787   18.533   8.1594 -4.702933 10.41871 
1 1 1   28   40    6 o   20.434   3.7973   4.8943   0.8011   5.7723   3.6925   4.6510   1.0230   19.773   7.1971   21.095   2.4247 -1.321680 7.594549 
1 1 1   28   40    7 o   16.035   3.2748   3.1220   0.8303   1.5821   2.4023   3.9352   1.2687   13.356   5.5240   18.715   3.5190 -5.358760 6.549665 
1 1 1   28   40    8 o   16.258   4.5422   3.0747   1.6446   4.5404   2.9614   1.2442   3.6987   18.146   6.4609   14.370   6.3861 3.775738 9.084354 
1 1 1   28   40    9 o   16.868   4.5239   3.2661   1.7108   5.5910   2.9061  -0.0614   4.1595   19.962   6.4214   13.774   6.3741 6.188094 9.047812 
1 1 1   28   40   10 o   12.413   3.9488   0.4071   1.2943  -0.9370   4.3807   0.9708   1.8371   13.307   6.2704   11.520   4.8016 1.786696 7.897661 
1 1 1   28   41    0 o   35.808   5.1205   17.585   2.4929   19.916   5.3975   15.584   4.6326   37.857   7.3926   33.759   7.0871 4.097942 10.24093 
1 1 1   28   41    1 o   17.437   5.2086   3.5410   1.9333   2.0920   2.9092   6.4113   5.7631   14.743   6.0872   20.130   8.4537 -5.386334 10.41730 
1 1 1   28   41    2 o   16.424   5.2482   2.0601   2.5900   2.5590   4.5681   1.4070   5.9812   16.388   7.2111   16.461   7.6273 -0.7235146E-01 10.49649 
1 1 1   28   41    3 o   14.746   4.5475   0.6879   1.9201   3.0321   2.8570  -4.1165   5.8552   15.849   6.2068   13.644   6.6480 2.205222 9.095058 
1 1 1   28   41    4 o   13.141   4.4782  -3.5612   2.5574  -1.0691   4.6664  -6.5833   5.6586   13.771   6.4839   12.512   6.1787 1.258794 8.956392 
1 1 1   28   41    5 o   16.902   5.2909   2.9329   2.5595   4.1595   4.3192   1.1489   6.2822   17.558   7.3432   16.246   7.6193 1.312027 10.58188 
1 1 1   28   41    6 o   16.164   5.2164   2.0909   2.5447   1.0598   4.3377   3.5543   6.1563   14.804   6.7257   17.525   7.9754 -2.720966 10.43277 
1 1 1   28   41    7 o   16.533   5.3672   2.0134   2.5730  -1.5667   4.1318   7.9227   6.8198   12.769   6.0431   20.298   8.8718 -7.528957 10.73444 
1 1 1   28   41    8 o   14.478   4.6144   0.3754   2.0529   2.5498   2.9399  -4.6571   6.8045   14.966   6.1395   13.989   6.8903 0.9765749 9.228774 
1 1 1   28   41    9 o   14.428   4.8685  -1.2936   2.6579  -6.0611   4.7432   4.7831   6.0457   11.294   5.5963   17.562   7.9681 -6.268610 9.736985 
1 1 1   28   42    0 o   14.602   4.6349   0.4096   2.1261   2.8815   3.6465  -3.0474   5.0995   15.979   6.7183   13.224   6.3871 2.755579 9.269830 
1 1 1   28   42    1 o   14.759   4.8725   0.1378   2.3482  -1.8186   3.9629   2.9829   5.7631   12.459   5.9066   17.059   7.7510 -4.600492 9.745038 
1 1 1   28   42    2 o   17.120   4.9173   3.3235   2.0488   5.2470   3.2932   0.1567   5.4221   19.110   6.8123   15.131   7.0932 3.978717 9.834700 
1 1 1   28   42    3 o   15.819   5.0764   1.9353   2.3664   1.1889   4.0090   3.0106   5.7754   14.600   6.5633   17.038   7.7461 -2.437879 10.15282 
1 1 1   28   42    4 o   19.652   5.7469   6.3686   2.5019   5.3944   4.0735   7.9196   6.4850   18.857   7.4054   20.446   8.7901 -1.588804 11.49375 
1 1 1   28   42    5 o   15.544   5.0590   1.5720   2.3604  -0.3256   3.8646   4.5496   6.0641   13.189   6.1189   17.900   8.0580 -4.710514 10.11792 
1 1 1   28   42    6 o   16.878   5.0680   1.3315   2.6333   7.9964   4.6418  -7.4066   6.0856   21.290   8.0166   12.467   6.2027 8.823639 10.13600 
1 1 1   28   43    0 o   22.674   5.6349   8.8001   2.4646   10.638   4.2025   6.1931   5.9597   26.190   7.5865   19.159   8.3338 7.031427 11.26976 
1 1 1   28   43    1 o   12.200   4.1080  -2.1410   1.9314  -0.4516   3.1089  -4.9121   5.0995   12.068   5.5561   12.332   6.0526 -0.2636452 8.216098 
1 1 1   28   43    2 o   12.012   5.7844  -2.6911   4.1042  -2.6911   4.1042  ?   ?    12.012   5.7844  ?   ?       ?      ? 
1 1 1   28   43    3 o   18.990   7.5610   5.9044   4.3008   5.9044   4.3008  ?   ?    18.990   7.5610  ?   ?       ?      ? 
1 1 1   29    0    0 o   12.761   5.8119   2.3992   1.5974   2.3992   1.5974   2.3992   1.5974   12.761   5.8119   12.761   5.8119 0.000000 0.000000 
1 1 1   29    0    1 o   61.905   2.3947   38.594   2.9553   38.594   2.9553   38.594   2.9553   61.905   2.3947   61.905   2.3947 0.000000 0.000000 
1 1 1   29    0    2 o   70.235   2.1982   49.585   3.0812   49.585   3.0812   49.585   3.0812   70.235   2.1982   70.235   2.1982 0.000000 0.000000 
1 1 1   29    0    3 o   42.334   2.4184   18.146   2.0337   18.146   2.0337   18.146   2.0337   42.334   2.4184   42.334   2.4184 0.000000 0.000000 
1 1 1   29    0    4 o   64.698   2.2519   42.117   2.9061   42.117   2.9061   42.117   2.9061   64.698   2.2519   64.698   2.2519 0.000000 0.000000 
1 1 1   29    0    5 o   7.1408   4.8295  -0.7465   1.9538  -0.7465   1.9538  -0.7465   1.9538   7.1408   4.8295   7.1408   4.8295 0.000000 0.000000 
1 1 1   29    0    6 o   51.817   1.9326   27.018   1.9968   27.018   1.9968   27.018   1.9968   51.817   1.9326   51.817   1.9326 0.000000 0.000000 
1 1 1   29    0    7 o  105.609   2.1254  111.956   4.4851  111.956   4.4851  111.956   4.4851  105.609   2.1254  105.609   2.1254 0.000000 0.000000 
1 1 1   29    0    8 o  105.254   2.2994  111.283   4.8353  111.283   4.8353  111.283   4.8353  105.254   2.2994  105.254   2.2994 0.000000 0.000000 
1 1 1   29    0    9 o   30.569   3.7832   9.8488   2.2548   9.8488   2.2548   9.8488   2.2548   30.569   3.7832   30.569   3.7832 0.000000 0.000000 
1 1 1   29    0   10 o   54.794   2.3982   30.314   2.6173   30.314   2.6173   30.314   2.6173   54.794   2.3982   54.794   2.3982 0.000000 0.000000 
1 1 1   29    0   11 o   8.9386   5.5608   0.6666   1.9476   0.6666   1.9476   0.6666   1.9476   8.9386   5.5608   8.9386   5.5608 0.000000 0.000000 
1 1 1   29    0   12 o   10.016   5.5206   1.4561   1.5790   1.4561   1.5790   1.4561   1.5790   10.016   5.5206   10.016   5.5206 0.000000 0.000000 
1 1 1   29    0   13 o   61.208   2.1211   37.752   2.5897   37.752   2.5897   37.752   2.5897   61.208   2.1211   61.208   2.1211 0.000000 0.000000 
1 1 1   29    0   14 o   22.955   5.4630   6.1993   2.1750   6.1993   2.1750   6.1993   2.1750   22.955   5.4630   22.955   5.4630 0.000000 0.000000 
1 1 1   29    0   15 o   25.131   4.5525   6.9827   2.0767   6.9827   2.0767   6.9827   2.0767   25.131   4.5525   25.131   4.5525 0.000000 0.000000 
1 1 1   29    0   16 o   4.0925   3.0022  -2.6757   1.3394  -2.6757   1.3394  -2.6757   1.3394   4.0925   3.0022   4.0925   3.0022 0.000000 0.000000 
1 1 1   29    0   17 o   68.419   2.4811   47.398   3.3853   47.398   3.3853   47.398   3.3853   68.419   2.4811   68.419   2.4811 0.000000 0.000000 
1 1 1   29    0   18 o   43.427   2.4642   19.209   2.1258   19.209   2.1258   19.209   2.1258   43.427   2.4642   43.427   2.4642 0.000000 0.000000 
1 1 1   29    0   19 o   64.434   2.5161   42.139   3.2317   42.139   3.2317   42.139   3.2317   64.434   2.5161   64.434   2.5161 0.000000 0.000000 
1 1 1   29    0   20 o   41.211   2.8567   17.474   2.3316   17.474   2.3316   17.474   2.3316   41.211   2.8567   41.211   2.8567 0.000000 0.000000 
1 1 1   29    0   21 o   19.236   7.0180   5.2470   2.4791   5.2470   2.4791   5.2470   2.4791   19.236   7.0180   19.236   7.0180 0.000000 0.000000 
1 1 1   29    0   22 o   21.550   4.8800   5.4897   1.8309   5.4897   1.8309   5.4897   1.8309   21.550   4.8800   21.550   4.8800 0.000000 0.000000 
1 1 1   29    0   23 o   24.465   3.7148   6.4451   1.7295   6.4451   1.7295   6.4451   1.7295   24.465   3.7148   24.465   3.7148 0.000000 0.000000 
1 1 1   29    0   24 o   18.794   6.9701   5.1456   2.4238   5.1456   2.4238   5.1456   2.4238   18.794   6.9701   18.794   6.9701 0.000000 0.000000 
1 1 1   29    0   25 o   6.4112   4.5734  -2.4422   2.3654  -2.4422   2.3654  -2.4422   2.3654   6.4112   4.5734   6.4112   4.5734 0.000000 0.000000 
1 1 1   29    0   26 o   29.665   3.4775   9.5232   2.0152   9.5232   2.0152   9.5232   2.0152   29.665   3.4775   29.665   3.4775 0.000000 0.000000 
1 1 1   29    0   27 o   11.658   6.5110   2.3163   2.2364   2.3163   2.2364   2.3163   2.2364   11.658   6.5110   11.658   6.5110 0.000000 0.000000 
1 1 1   29    0   28 o   14.224   6.6416   3.4038   2.0920   3.4038   2.0920   3.4038   2.0920   14.224   6.6416   14.224   6.6416 0.000000 0.000000 
1 1 1   29    0   29 o   34.717   3.0213   12.813   2.0675   12.813   2.0675   12.813   2.0675   34.717   3.0213   34.717   3.0213 0.000000 0.000000 
1 1 1   29    1    0 o   31.298   2.2676   10.076   0.9762   7.8920   2.0306   12.098   1.8801   27.928   3.6354   34.668   2.7115 -6.739546 4.535219 
1 1 1   29    1    1 o   39.305   1.9919   15.577   1.1031   17.520   2.2548   13.716   2.1596   41.718   2.7025   36.892   2.9269 4.825787 3.983743 
1 1 1   29    1    2 o   64.758   1.4978   41.836   1.3528   39.340   2.4269   44.980   3.0566   62.612   1.9380   66.905   2.2843 -4.292641 2.995677 
1 1 1   29    1    3 o  107.722   1.4618  116.411   2.2251  122.416   4.5926  110.767   4.3162  110.411   2.0798  105.032   2.0547 5.379395 2.923562 
1 1 1   29    1    4 o   73.911   1.4840   54.825   1.5500   57.563   3.1949   52.245   3.0106   75.700   2.1102   72.123   2.0871 3.577759 2.968005 
1 1 1   29    1    5 o   43.689   1.7905   19.216   1.0982   19.255   2.3624   19.182   2.0521   43.711   2.7023   43.668   2.3496 0.4250717E-01 3.580941 
1 1 1   29    1    6 o   80.711   1.4202   65.451   1.6200   66.069   3.1826   64.810   3.2993   81.108   1.9620   80.314   2.0540 0.7934418 2.840457 
1 1 1   29    1    7 o   56.077   1.4790   31.641   1.1673   27.285   2.2733   36.237   2.3992   52.094   2.1819   60.061   1.9973 -7.966663 2.958046 
1 1 1   29    1    8 o   67.838   1.4536   46.274   1.3922   47.131   2.7126   45.370   2.8600   68.496   1.9801   67.181   2.1286 1.315002 2.907202 
1 1 1   29    1    9 o   77.406   1.5161   60.199   1.6578   64.389   3.4314   56.282   3.2072   80.010   2.1444   74.803   2.1437 5.206108 3.032154 
1 1 1   29    1   10 o   28.294   2.6268   8.1414   1.0482   7.7537   1.9876   8.5739   2.2180   27.599   3.6009   28.989   3.8256 -1.390167 5.253686 
1 1 1   29    1   11 o   44.274   1.9116   19.544   1.1822   16.380   2.1105   23.575   2.6880   40.269   2.6204   48.279   2.7838 -8.009953 3.823133 
1 1 1   29    1   12 f   35.674   1.9354   12.828   0.9684   13.594   2.1258   12.187   1.7787   36.622   2.9024   34.726   2.5610 1.895512 3.870729 
1 1 1   29    1   13 o   40.672   1.7398   16.873   0.9880   14.273   2.0183   19.366   1.9354   37.532   2.6887   43.812   2.2087 -6.279850 3.479612 
1 1 1   29    1   14 o   17.677   3.5311   3.2911   0.9713   1.8155   1.8831   4.8630   2.0060   14.184   5.1419   21.170   4.8410 -6.985731 7.062229 
1 1 1   29    1   15 o   18.782   3.6050   3.8639   0.9819   3.9752   1.8985   3.7448   2.0337   19.061   4.9405   18.503   5.2511 0.5573711 7.209905 
1 1 1   29    1   16 o   40.444   1.6250   16.517   0.9265   18.039   1.9753   15.173   1.7449   42.182   2.3414   38.705   2.2541 3.476730 3.250076 
1 1 1   29    1   17 o   65.294   1.7344   43.398   1.5979   41.997   3.2809   44.728   3.1150   64.220   2.5544   66.368   2.3468 -2.148361 3.468785 
1 1 1   29    1   18 o   14.369   3.8556   1.4699   1.1500   2.6941   1.9261  -0.3441   2.8539   15.918   5.2322   12.820   5.6645 3.097854 7.711170 
1 1 1   29    1   19 o   46.967   1.9275   22.599   1.2802   22.975   2.5835   22.229   2.5375   47.354   2.7279   46.580   2.7238 0.7739449 3.854952 
1 1 1   29    1   20 o   22.258   3.1377   5.4565   0.9660   4.0151   1.9108   6.9304   1.9538   18.857   4.9886   25.659   3.8072 -6.801889 6.275445 
1 1 1   29    1   21 f   37.005   2.5918   14.487   1.3514   13.446   2.7433   15.498   2.6634   35.588   3.8543   38.421   3.4661 -2.833336 5.183537 
1 1 1   29    1   22 o   88.870   1.6274   80.805   2.0407   83.319   4.2824   78.517   3.8984   90.120   2.3759   87.621   2.2246 2.498741 3.254800 
1 1 1   29    1   23 o   15.906   3.6490   2.7057   1.0192   4.1994   1.9876   1.1336   2.0920   19.000   5.1160   12.812   5.2046 6.188057 7.298056 
1 1 1   29    1   24 o   55.643   2.2417   32.706   1.7621   31.909   3.5819   33.479   3.4683   54.888   3.2630   56.399   3.0748 -1.510578 4.483437 
1 1 1   29    1   25 o   16.589   4.1942   3.1400   1.2831   1.7879   2.4576   4.6172   2.6849   14.103   5.6766   19.075   6.1758 -4.972015 8.388327 
1 1 1   29    1   26 o   26.882   3.2998   8.4058   1.2181   8.0732   2.2671   8.7921   2.6327   26.737   4.2398   27.028   5.0576 -0.2914562 6.599645 
1 1 1   29    1   27 o   11.578   3.2930   0.0717   0.9468  -2.2487   1.7295   2.8785   2.0920   7.6897   3.7150   15.467   5.4381 -7.777403 6.585902 
1 1 1   29    1   28 o   10.820   3.4492   0.0022   1.0001  -0.1567   1.5544   0.2888   2.8047   9.2907   4.1339   12.350   5.5225 -3.059549 6.898329 
1 1 1   29    1   29 o   18.328   3.5575   4.3228   0.9647   4.9183   1.8063   3.6403   2.0705   20.023   4.6040   16.633   5.4248 3.390120 7.115099 
1 1 1   29    2    0 o   44.825   1.6121   20.589   0.9903   16.807   2.1320   23.869   1.8493   40.872   2.6081   48.778   1.8957 -7.906055 3.224263 
1 1 1   29    2    1 o  110.535   1.5726  122.688   2.4575  118.330   4.8230  127.215   5.0104  108.535   2.2219  112.535   2.2262 -3.999695 3.145240 
1 1 1   29    2    2 o   39.084   1.9044   15.790   1.0016   18.146   1.8002   12.835   2.2579   42.509   2.1174   35.659   3.1660 6.850639 3.808821 
1 1 1   29    2    3 o   17.239   3.7874   2.8459   1.1244   4.5220   2.0705   0.8540   2.4607   20.607   5.0552   13.870   5.6412 6.737110 7.574806 
1 1 1   29    2    4 o   94.179   1.4758   89.039   1.9632   82.293   3.8246   96.154   4.0335   90.510   2.1128   97.847   2.0611 -7.336685 2.951667 
1 1 1   29    2    5 o   17.831   3.5382   3.3136   0.9605   4.5158   1.9507   2.1473   1.8924   20.596   4.8168   15.065   5.1839 5.530602 7.076313 
1 1 1   29    2    6 f   87.599   1.4600   77.130   1.8076   78.533   3.5697   75.691   3.6618   88.416   2.0187   86.783   2.1098 1.632668 2.919960 
1 1 1   29    2    7 o   61.857   1.6862   38.514   1.4736   38.449   3.0228   38.575   2.8754   61.797   2.4458   61.918   2.3219 -0.1218872 3.372428 
1 1 1   29    2    8 o   36.991   2.3346   13.982   1.1767   19.698   2.5344   9.0286   2.1965   44.170   2.8689   29.812   3.6839 14.35797 4.669214 
1 1 1   29    2    9 o   82.873   1.5446   68.906   1.7891   66.960   3.2594   71.273   3.9659   81.621   1.9967   84.125   2.3572 -2.503700 3.089156 
1 1 1   29    2   10 o   63.573   1.7245   40.970   1.5366   37.230   3.2010   44.424   2.9553   60.723   2.6357   66.423   2.2246 -5.699924 3.449040 
1 1 1   29    2   11 o   27.636   2.5406   7.9532   0.9572   9.2559   1.7756   6.4297   2.0767   30.232   2.9367   25.041   4.1466 5.190777 5.081159 
1 1 1   29    2   12 o   89.696   1.6180   81.055   2.0454   79.451   3.8830   82.839   4.3223   88.792   2.1866   90.599   2.3854 -1.807396 3.235930 
1 1 1   29    2   13 o   76.329   1.5845   58.565   1.6980   62.150   3.7110   55.542   3.1304   78.434   2.3657   74.225   2.1087 4.209343 3.169079 
1 1 1   29    2   14 o   38.189   2.0857   14.657   1.1049   19.602   2.4975   10.734   1.9814   43.919   2.8433   32.460   3.0522 11.45957 4.171365 
1 1 1   29    2   15 o   23.318   3.6605   5.9666   1.1988   4.6879   2.5559   7.0963   2.2579   20.548   5.9049   26.087   4.3276 -5.539522 7.320906 
1 1 1   29    2   16 o   30.247   2.7296   9.5023   1.1521   9.5877   2.1166   9.4003   2.5283   30.502   3.4696   29.992   4.2149 0.5101757 5.459296 
1 1 1   29    2   17 f   59.669   1.6371   36.020   1.3667   37.577   3.0228   34.735   2.4945   60.774   2.4870   58.564   2.1297 2.209503 3.274214 
1 1 1   29    2   18 o   35.728   2.2845   13.210   1.1474   14.847   2.2979   11.578   2.2917   38.014   3.0224   33.442   3.4264 4.571327 4.568907 
1 1 1   29    2   19 o   28.047   2.9089   8.4853   1.1004   10.565   2.2303   6.4604   2.1719   31.862   3.4999   24.232   4.6472 7.630127 5.817702 
1 1 1   29    2   20 o   36.320   2.3778   13.850   1.1813   14.629   2.1074   12.856   2.6880   37.715   2.7939   34.925   3.8483 2.789726 4.755507 
1 1 1   29    2   21 o   46.741   2.0369   22.516   1.3411   25.568   2.8600   19.821   2.5252   49.715   2.8764   43.767   2.8848 5.947392 4.073793 
1 1 1   29    2   22 o   36.310   2.2115   13.794   1.1330   13.259   2.3163   14.306   2.2180   35.553   3.2575   37.067   2.9919 -1.513264 4.422971 
1 1 1   29    2   23 o   12.400   3.4160   0.2155   1.0464  -2.6511   2.1873   2.8447   2.0060   8.8770   4.2619   15.924   5.3396 -7.046579 6.831933 
1 1 1   29    2   24 o   65.152   2.0115   44.368   1.8532   44.922   3.6987   43.813   3.7140   65.584   2.8198   64.721   2.8693 0.8632660 4.022962 
1 1 1   29    2   25 o   21.158   3.8578   5.5240   1.1936   6.9335   2.3316   4.0458   2.4453   24.255   4.9776   18.061   5.8953 6.194511 7.715662 
1 1 1   29    2   26 o   20.693   3.8332   5.1845   1.0993   3.9076   1.8371   7.0871   2.7371   17.900   4.9624   23.486   5.8437 -5.586548 7.666388 
1 1 1   29    2   27 o   53.958   1.6646   30.282   1.2699   31.012   2.5835   29.577   2.4975   54.586   2.3665   53.331   2.3416 1.255638 3.329141 
1 1 1   29    2   28 f   10.070   2.9962  -0.6516   0.8331  -2.9307   1.5329   2.0613   1.8248   6.5691   3.2372   13.571   5.0428 -7.002150 5.992465 
1 1 1   29    3    0 o   51.762   1.6092   27.467   1.1245   23.547   2.5743   30.508   1.9968   48.371   2.6610   55.153   1.8103 -6.781826 3.218415 
1 1 1   29    3    1 o   79.098   1.5505   62.745   1.7287   60.813   3.2747   64.905   3.6618   77.824   2.1039   80.372   2.2780 -2.547546 3.100971 
1 1 1   29    3    2 o   62.047   1.4697   38.650   1.2860   34.379   2.4975   43.183   2.6511   58.508   2.1344   65.587   2.0211 -7.079788 2.939432 
1 1 1   29    3    3 o   45.207   1.7944   20.547   1.1462   21.433   2.3685   19.716   2.2211   46.147   2.5662   44.266   2.5087 1.880978 3.588777 
1 1 1   29    3    4 o   86.924   1.5301   75.850   1.8791   80.747   3.8769   71.243   3.6465   89.645   2.1624   84.203   2.1653 5.441689 3.060100 
1 1 1   29    3    5 o   44.307   1.6296   19.713   1.0195   20.822   2.1320   18.696   1.9538   45.496   2.3430   43.119   2.2656 2.376652 3.259240 
1 1 1   29    3    6 o   43.335   1.7710   18.952   1.0656   24.607   2.2733   13.962   2.0060   49.457   2.2982   37.213   2.6953 12.24415 3.542099 
1 1 1   29    3    7 o  101.838   1.5073  103.899   2.1617   97.720   4.0458  110.988   4.6418   98.617   2.0513  105.058   2.2091 -6.441635 3.014650 
1 1 1   29    3    8 o   35.986   2.2775   13.056   1.1504   12.386   2.1197   13.852   2.5160   35.006   3.0276   36.966   3.4031 -1.960773 4.554921 
1 1 1   29    3    9 o   18.459   3.6578   3.4661   1.0315   5.4712   2.3132   1.8524   1.8616   22.568   5.2241   14.350   5.1213 8.217498 7.315688 
1 1 1   29    3   10 o   18.694   3.8512   3.7219   1.0804   3.9076   2.0613   3.5174   2.2702   19.092   5.2413   18.297   5.6442 0.7945595 7.702475 
1 1 1   29    3   11 o   69.531   1.5152   48.864   1.4779   45.764   3.1089   51.674   2.8170   67.383   2.3069   71.679   1.9650 -4.296516 3.030341 
1 1 1   29    3   12 o   44.508   1.7867   19.974   1.1179   23.528   2.3654   16.788   2.1197   48.269   2.4503   40.748   2.6010 7.520733 3.573344 
1 1 1   29    3   13 o   35.805   2.1716   13.033   1.0970   11.701   2.1228   14.457   2.2702   33.902   3.1307   37.708   3.0102 -3.806301 4.343168 
1 1 1   29    3   14 o   35.942   2.0379   13.387   1.0069   10.479   2.0951   16.079   1.9384   32.024   3.2711   39.860   2.4316 -7.835407 4.075889 
1 1 1   29    3   15 o   52.627   1.7677   28.114   1.3131   27.473   2.7003   28.720   2.5559   52.014   2.5957   53.240   2.4003 -1.226345 3.535464 
1 1 1   29    3   16 o   35.019   2.2685   12.544   1.1171   11.886   2.0767   13.311   2.4177   34.071   3.0475   35.966   3.3610 -1.894703 4.536944 
1 1 1   29    3   17 o   33.971   2.4395   11.868   1.1549   12.546   2.6020   11.326   2.0767   34.742   3.7447   33.201   3.1274 1.540615 4.878913 
1 1 1   29    3   18 o   28.424   2.9707   8.7963   1.1072   12.386   2.3071   5.4835   2.1289   34.617   3.3323   22.232   4.9189 12.38552 5.941339 
1 1 1   29    3   19 o   33.945   1.9882   11.863   0.9488   11.105   1.9692   12.568   1.8309   32.836   2.9985   35.054   2.6115 -2.218407 3.976307 
1 1 1   29    3   20 o   10.306   3.4574  -2.3193   1.2210  -3.0689   2.0029  -1.1489   3.1273   8.1312   3.9417   12.482   5.6813 -4.350286 6.914803 
1 1 1   29    3   21 o   42.802   2.3032   19.059   1.3890   17.016   2.6112   21.381   2.9676   40.374   3.2338   45.230   3.2805 -4.855827 4.606419 
1 1 1   29    3   22 f   18.086   4.1733   3.7369   1.1791   3.8799   1.8217   3.4744   3.3423   18.369   4.8761   17.803   6.7741 0.5664387 8.346539 
1 1 1   29    3   23 o   14.922   3.9679   1.9535   1.1899   3.6803   2.5467   0.4393   2.2333   17.763   6.0163   12.082   5.1751 5.681001 7.935839 
1 1 1   29    3   24 o   36.731   2.7269   14.617   1.4111   14.712   2.9706   14.531   2.6880   36.702   4.0470   36.761   3.6560 -0.5961227E-01 5.453874 
1 1 1   29    3   25 o   27.152   3.4107   8.9350   1.1916   11.326   2.1504   5.9627   2.6726   32.582   3.3000   21.723   5.9701 10.85970 6.821418 
1 1 1   29    3   26 o   37.823   2.5524   15.948   1.3137   19.154   2.5006   12.399   2.7679   42.456   2.9449   33.190   4.1698 9.266300 5.104887 
1 1 1   29    3   27 o   17.372   4.1040   3.7993   1.1537   4.6172   2.7556   3.2102   1.9845   18.598   6.2582   16.146   5.3109 2.452194 8.207959 
1 1 1   29    3   28 f   11.145   3.5651  -0.2452   1.2038  -0.0092   2.1965  -0.5315   2.6634   10.961   4.8945   11.328   5.1849 -0.3673801 7.130180 
1 1 1   29    4    0 o  103.070   1.4673  106.719   2.1356  114.629   4.3131   98.961   4.2301  106.866   2.0180   99.274   2.1305 7.592415 2.934527 
1 1 1   29    4    1 o   73.428   1.5585   54.256   1.6103   52.381   3.3731   55.969   3.0812   72.191   2.3362   74.664   2.0634 -2.473129 3.116937 
1 1 1   29    4    2 o   53.652   1.5380   28.957   1.1627   27.992   2.4146   29.854   2.2426   52.776   2.2876   54.528   2.0563 -1.752781 3.075973 
1 1 1   29    4    3 f   19.727   3.5158   4.0764   0.9685   4.9306   2.2211   3.4161   1.7172   21.496   5.2126   17.958   4.7194 3.537884 7.031598 
1 1 1   29    4    4 o   22.133   2.7709   5.2932   0.8099   3.4591   1.7172   6.9304   1.5329   18.057   4.7073   26.209   2.9244 -8.151915 5.541769 
1 1 1   29    4    5 o  129.940   1.6524  169.808   3.0358  174.689   6.1778  165.092   5.9689  131.773   2.3441  128.107   2.3297 3.666000 3.304869 
1 1 1   29    4    6 o  101.213   1.5048  102.944   2.1528  107.990   4.3807   98.067   4.2332  103.655   2.1131   98.771   2.1429 4.883949 3.009546 
1 1 1   29    4    7 o   55.230   1.5789   30.609   1.2306   28.100   2.3501   33.368   2.5835   52.860   2.2229   57.600   2.2427 -4.739769 3.157702 
1 1 1   29    4    8 o   92.932   1.5214   86.699   1.9875   89.060   4.2793   84.652   3.7110   94.081   2.2742   91.783   2.0216 2.298805 3.042878 
1 1 1   29    4    9 o   84.499   1.7289   71.226   2.0333   79.273   4.6664   65.013   3.6035   88.632   2.6324   80.365   2.2419 8.267052 3.457733 
1 1 1   29    4   10 o   78.942   1.4774   62.799   1.6444   60.266   3.3884   65.188   3.1949   77.370   2.1898   80.515   1.9840 -3.145561 2.954887 
1 1 1   29    4   11 o   59.777   1.5694   35.784   1.3114   38.446   2.9338   33.632   2.3716   61.744   2.3758   57.811   2.0512 3.932777 3.138701 
1 1 1   29    4   12 o  111.535   1.6558  125.377   2.6063  129.859   5.4682  121.295   4.9797  113.407   2.4109  109.663   2.2705 3.743965 3.311683 
1 1 1   29    4   13 o   77.588   1.6221   61.050   1.7688   66.884   3.4683   54.980   3.6096   81.439   2.1294   73.738   2.4476 7.701309 3.244226 
1 1 1   29    4   14 o   67.301   1.6044   45.572   1.5205   41.623   2.8385   50.129   3.2747   64.192   2.2110   70.409   2.3255 -6.217293 3.208795 
1 1 1   29    4   15 o   39.569   2.1505   15.817   1.1856   17.842   2.7156   14.248   2.1043   41.732   3.2537   37.406   2.8128 4.326420 4.300975 
1 1 1   29    4   16 o   57.587   1.7570   33.712   1.4300   32.437   2.8662   34.981   2.8539   56.480   2.5373   58.693   2.4312 -2.212498 3.514074 
1 1 1   29    4   17 o   74.311   1.5730   56.055   1.6450   54.792   3.4591   57.201   3.1365   73.450   2.3547   75.172   2.0862 -1.721336 3.145948 
1 1 1   29    4   18 o   38.459   2.3913   15.303   1.2997   16.211   2.6542   14.432   2.5467   39.588   3.3523   37.331   3.4110 2.256798 4.782528 
1 1 1   29    4   19 o   36.323   2.1817   14.062   1.0620   9.2436   2.1504   18.764   2.0982   29.757   3.6132   42.888   2.4461 -13.13056 4.363335 
1 1 1   29    4   20 o   13.415   3.8090   1.2653   1.0843   1.0691   1.9384   1.5145   2.4607   12.589   5.0520   14.242   5.7018 -1.653113 7.617973 
1 1 1   29    4   21 o   41.670   1.8535   17.848   1.0909   19.221   2.2579   16.564   2.1105   43.223   2.6119   40.116   2.6304 3.106770 3.706925 
1 1 1   29    4   22 o   42.516   2.1063   18.837   1.2653   19.166   2.4883   18.497   2.5743   42.940   2.8974   42.092   3.0580 0.8477669 4.212633 
1 1 1   29    4   23 o   18.372   4.1230   3.5555   1.4550   6.3775   2.5713  -0.1229   3.3515   23.179   5.6009   13.565   6.0519 9.614079 8.245951 
1 1 1   29    4   24 o   56.977   1.9003   34.350   1.4887   39.828   2.8140   28.195   3.1611   62.211   2.2616   51.743   3.0546 10.46783 3.800696 
1 1 1   29    4   25 o   31.873   3.0329   11.801   1.2292   15.203   2.3224   7.9749   2.6112   37.906   3.0634   25.839   5.2355 12.06705 6.065867 
1 1 1   29    4   26 o   28.729   2.7265   9.0837   1.1008   10.116   2.4084   8.2145   2.0275   30.119   3.9983   27.339   3.7081 2.779840 5.453093 
1 1 1   29    4   27 o   39.560   2.2315   16.830   1.2456   18.278   2.5160   15.409   2.4668   41.344   3.0427   37.776   3.2651 3.568512 4.463066 
1 1 1   29    4   28 f   22.520   3.5515   6.2920   1.0962   5.7631   2.3992   6.7369   2.0183   21.091   5.5947   23.949   4.3764 -2.857788 7.103051 
1 1 1   29    5    0 o   30.520   2.1131   9.3687   0.8930   9.2006   1.5882   9.5846   2.0398   30.236   2.6264   30.803   3.3110 -0.5670052 4.226192 
1 1 1   29    5    1 o   69.823   1.5648   48.948   1.5423   53.668   3.1795   44.501   2.9952   73.095   2.1749   66.550   2.2503 6.545135 3.129582 
1 1 1   29    5    2 o   49.630   1.7131   24.859   1.1920   23.513   2.5252   26.063   2.2579   48.330   2.6124   50.930   2.2167 -2.600098 3.426149 
1 1 1   29    5    3 o   73.525   1.5181   54.145   1.5715   57.385   3.3761   51.324   2.9399   75.562   2.2340   71.488   2.0562 4.074364 3.036251 
1 1 1   29    5    4 o   57.813   1.6881   33.751   1.3697   39.275   2.7863   28.410   2.6941   62.505   2.2288   53.120   2.5359 9.385712 3.376186 
1 1 1   29    5    5 o   45.649   1.7687   20.997   1.1394   22.960   2.3163   19.096   2.2426   47.760   2.4249   43.538   2.5754 4.222656 3.537367 
1 1 1   29    5    6 o   33.791   2.3410   11.555   1.1162   11.720   2.3316   11.403   2.1412   34.007   3.4282   33.574   3.1887 0.4322319 4.681933 
1 1 1   29    5    7 o  129.797   1.7472  169.644   3.2070  171.439   6.4666  167.878   6.3621  130.475   2.4781  129.118   2.4637 1.356720 3.494358 
1 1 1   29    5    8 o   37.995   1.9631   14.558   1.0524   13.077   2.0337   16.146   2.1811   35.988   2.8255   40.002   2.7263 -4.013668 3.926297 
1 1 1   29    5    9 f   37.643   2.0800   14.709   1.0650   10.377   2.1627   18.911   2.0982   31.970   3.3824   43.317   2.4219 -11.34757 4.160070 
1 1 1   29    5   10 o   15.197   3.8853   2.0181   1.0813   2.6481   2.2487   1.4346   2.0828   16.483   5.6530   13.911   5.3316 2.572202 7.770586 
1 1 1   29    5   11 o   46.805   1.8503   22.116   1.2237   21.249   2.3716   23.040   2.5283   45.864   2.5855   47.746   2.6476 -1.882004 3.700615 
1 1 1   29    5   12 f   50.422   1.8407   24.941   1.2742   32.268   3.1334   19.919   2.1473   56.435   2.7761   44.409   2.4176 12.02554 3.681309 
1 1 1   29    5   13 o   53.097   1.6713   28.103   1.2357   32.600   2.8508   24.662   2.1811   56.760   2.5113   49.434   2.2061 7.325310 3.342666 
1 1 1   29    5   14 o   53.173   1.6028   28.596   1.2037   29.199   2.3593   27.967   2.4576   53.764   2.1941   52.582   2.3369 1.181873 3.205529 
1 1 1   29    5   15 o   77.632   1.6411   60.754   1.7940   55.545   3.3485   66.767   3.8646   74.088   2.2598   81.175   2.3804 -7.087685 3.282218 
1 1 1   29    5   16 o   10.721   3.1980  -0.4032   0.9275  -2.5098   2.1135   1.2442   1.6527   8.9532   4.2721   12.489   4.7602 -3.535681 6.396090 
1 1 1   29    5   17 o   24.264   3.0428   7.0441   1.0019   11.846   1.9384   1.9077   2.0736   34.030   2.8482   14.499   5.3780 19.53108 6.085613 
1 1 1   29    5   18 o   17.396   3.6870   3.1655   0.9427   4.7923   2.4177   2.1258   1.5452   20.529   5.6933   14.262   4.6864 6.266546 7.373992 
1 1 1   29    5   19 o   30.838   2.8126   10.166   1.1889   11.394   2.1934   8.7122   2.5958   33.145   3.3088   28.531   4.5491 4.613419 5.625157 
1 1 1   29    5   20 o   22.336   3.4737   5.7632   1.1052   3.4191   2.3869   7.7844   2.0582   17.495   5.8245   27.177   3.7868 -9.681324 6.947315 
1 1 1   29    5   21 o   12.563   3.8215   0.4148   1.1787   0.7987   1.9077  -0.2058   3.0843   11.994   4.9372   13.132   5.8344 -1.138909 7.643021 
1 1 1   29    5   22 o   35.946   2.5302   13.743   1.2633   14.079   2.3071   13.336   2.7924   36.668   3.1459   35.224   3.9638 1.443771 5.060447 
1 1 1   29    5   23 o   20.715   3.9972   5.0775   1.3131   2.4484   2.5928   7.7752   2.6604   15.598   5.9572   25.832   5.3312 -10.23421 7.994373 
1 1 1   29    5   24 o   33.502   2.4392   11.951   1.1472   11.382   2.1197   12.623   2.5006   32.765   3.2347   34.239   3.6517 -1.474251 4.878363 
1 1 1   29    5   25 o   33.963   2.4859   11.978   1.1405   15.428   2.9368   9.7874   1.8647   37.522   3.9135   30.404   3.0666 7.118584 4.971837 
1 1 1   29    5   26 o   23.265   3.7518   6.6702   1.1843   6.6386   2.7617   6.6939   2.0736   22.577   6.0087   23.953   4.4943 -1.375830 7.503540 
1 1 1   29    5   27 o   26.652   3.3910   8.3674   1.2154   8.8504   2.8109   7.9995   2.1412   26.610   5.4692   26.695   4.0105 -0.8427620E-01 6.782093 
1 1 1   29    5   28 o   16.268   3.8904   3.1209   1.0850   5.4190   2.5774   1.4500   1.8739   20.083   5.9781   12.454   4.9801 7.628167 7.780717 
1 1 1   29    6    0 o   68.477   1.5751   46.991   1.5214   52.052   3.2041   42.415   2.8969   71.979   2.2257   64.975   2.2292 7.004311 3.150127 
1 1 1   29    6    1 o   14.850   3.2513   2.2246   0.7615   2.7464   1.5544   1.7234   1.4930   16.192   4.5896   13.508   4.6065 2.683621 6.502635 
1 1 1   29    6    2 o   33.362   2.0915   10.841   0.9556   8.3558   1.6005   14.524   2.3716   28.796   2.7790   37.927   3.1265 -9.130919 4.183075 
1 1 1   29    6    3 o   11.136   3.3644   0.0518   0.9002  -0.4086   2.2886   0.3502   1.4838   11.743   5.1359   10.530   4.3475 1.212354 6.728875 
1 1 1   29    6    4 o   49.849   1.7080   25.051   1.2004   23.793   2.4607   26.250   2.3439   48.609   2.5311   51.089   2.2940 -2.480316 3.415947 
1 1 1   29    6    5 o   32.893   2.1503   10.775   0.9868   12.896   2.2610   9.1330   1.7510   35.710   3.1658   30.077   2.9109 5.632410 4.300651 
1 1 1   29    6    6 o   72.401   1.5282   52.719   1.5560   52.347   3.3055   53.050   2.9399   72.135   2.2912   72.666   2.0229 -0.5308609 3.056388 
1 1 1   29    6    7 o   58.690   1.6703   34.683   1.3855   36.050   2.7679   33.313   2.7740   59.856   2.3121   57.523   2.4112 2.332722 3.340614 
1 1 1   29    6    8 o   78.305   1.5083   61.587   1.6620   60.328   3.1242   63.019   3.5512   77.474   2.0163   79.135   2.2438 -1.661362 3.016612 
1 1 1   29    6    9 f   81.455   1.6315   66.913   1.8762   70.896   3.7325   62.887   3.7724   83.917   2.2239   78.994   2.3878 4.922287 3.263021 
1 1 1   29    6   10 o   88.716   1.5507   79.186   1.9417   77.430   3.7233   81.101   4.0581   87.709   2.1225   89.724   2.2614 -2.015808 3.101478 
1 1 1   29    6   11 o   74.316   1.5225   55.619   1.5985   55.907   3.2870   55.345   3.1119   74.490   2.2064   74.141   2.0987 0.3489456 3.045062 
1 1 1   29    6   12 o   81.216   1.6230   66.550   1.8627   65.716   3.6311   67.427   3.8246   80.708   2.2495   81.723   2.3400 -1.014496 3.245918 
1 1 1   29    6   13 o   34.445   2.4931   12.787   1.1172   18.026   2.1995   7.3789   2.2702   42.184   2.6071   26.706   4.2504 15.47790 4.986260 
1 1 1   29    6   14 o   59.999   1.5511   36.175   1.3097   31.955   2.4361   41.082   2.8324   56.244   2.1657   63.755   2.2213 -7.511585 3.102296 
1 1 1   29    6   15 o   71.853   1.7231   52.518   1.7389   55.182   3.3239   49.594   3.6465   73.843   2.2507   69.862   2.6098 3.981140 3.446199 
1 1 1   29    6   16 o   36.260   2.1110   13.474   1.0813   12.620   2.1443   14.343   2.1811   35.080   3.0563   37.441   2.9127 -2.361397 4.221932 
1 1 1   29    6   17 f   50.367   1.8205   26.102   1.2376   27.421   2.1473   24.309   2.9215   52.050   2.0627   48.684   3.0004 3.366493 3.641092 
1 1 1   29    6   18 o   17.324   4.0030   3.2194   1.0978   3.9137   2.6204   2.7187   1.8893   18.730   6.1028   15.917   5.1819 2.813430 8.005992 
1 1 1   29    6   19 o   65.262   1.9278   43.687   1.7767   40.360   3.4959   47.124   3.6127   62.698   2.7879   67.826   2.6632 -5.128002 3.855524 
1 1 1   29    6   20 o   40.403   2.1870   16.876   1.2304   17.394   2.7587   16.460   2.2211   40.822   3.3789   39.984   2.7775 0.8381577 4.373924 
1 1 1   29    6   21 o   26.611   3.2936   7.7747   1.1673   7.4097   2.0122   8.2790   2.7802   26.408   3.8098   26.814   5.3738 -0.4058857 6.587279 
1 1 1   29    6   22 o   50.095   1.9563   25.932   1.3698   27.034   3.0382   25.028   2.4945   50.915   2.9836   49.274   2.5312 1.641193 3.912645 
1 1 1   29    6   23 o   15.443   3.6132   2.3755   0.9107   0.9923   1.4868   4.5619   2.3501   11.357   4.4696   19.529   5.6784 -8.172306 7.226449 
1 1 1   29    6   24 o   62.551   1.8440   40.721   1.6267   41.896   3.1580   39.472   3.3546   63.595   2.4829   61.508   2.7270 2.086575 3.687992 
1 1 1   29    6   25 o   41.044   2.2409   17.957   1.2934   17.145   2.6972   18.705   2.4852   39.987   3.3726   42.101   2.9515 -2.113541 4.481728 
1 1 1   29    6   26 o   13.821   4.2054   1.1170   1.4669   1.7971   2.3409  -0.0246   3.9291   13.778   5.5424   13.865   6.3264 -0.8733940E-01 8.410804 
1 1 1   29    6   27 o   10.668   3.2634   0.2176   0.9077  -0.6083   1.6558   1.2196   2.0091   9.0181   4.1127   12.317   5.0679 -3.299316 6.526724 
1 1 1   29    6   28 f   12.303   3.4130   1.4718   0.8679   1.3517   1.7879   1.5852   1.6865   12.152   4.8623   12.453   4.7909 -0.3004627 6.826075 
1 1 1   29    7    0 o   54.491   1.5296   29.810   1.1781   28.837   2.2979   30.834   2.4177   53.581   2.1443   55.401   2.1820 -1.819721 3.059229 
1 1 1   29    7    1 o   38.701   1.7805   15.052   0.9655   15.326   2.1074   14.819   1.7818   39.008   2.7012   38.394   2.3204 0.6144409 3.560989 
1 1 1   29    7    2 o   49.297   1.5043   24.668   1.0257   22.112   2.2395   26.828   1.8924   46.887   2.3882   51.707   1.8299 -4.819881 3.008610 
1 1 1   29    7    3 o   42.098   1.7626   17.662   1.0323   19.569   2.3716   16.192   1.8278   44.067   2.6909   40.129   2.2774 3.937668 3.525278 
1 1 1   29    7    4 o   19.068   2.9689   3.6731   0.8060   5.8429   1.8708   2.0306   1.4162   23.970   3.9024   14.165   4.4752 9.805265 5.937711 
1 1 1   29    7    5 o   24.796   2.9060   6.3994   0.9807   4.8568   1.8862   8.0701   2.0429   21.394   4.5451   28.198   3.6224 -6.803535 5.812024 
1 1 1   29    7    6 o  138.004   1.7822  191.275   3.4627  202.205   7.4342  181.745   6.4819  141.642   2.6243  134.367   2.4120 7.275269 3.564390 
1 1 1   29    7    7 o   95.569   1.5590   92.027   2.0909   89.426   4.4575   94.326   3.9383   94.254   2.3646   96.885   2.0325 -2.631050 3.118066 
1 1 1   29    7    8 o   13.293   3.4333   1.4791   0.8486   1.0936   1.6835   1.8708   1.7111   12.440   4.7865   14.146   4.9234 -1.705588 6.866602 
1 1 1   29    7    9 o   17.942   3.1879   3.4402   0.8011   3.2502   1.8094   3.5912   1.4377   17.487   4.9502   18.397   4.0184 -0.9102974 6.375829 
1 1 1   29    7   10 o   17.237   3.2758   3.1307   0.8247   4.0950   1.7725   2.2917   1.5421   19.556   4.6032   14.919   4.6620 4.636760 6.551621 
1 1 1   29    7   11 o   94.764   1.7413   90.536   2.3268  101.628   4.8568   80.336   4.4667  100.342   2.4201   89.185   2.5042 11.15764 3.482517 
1 1 1   29    7   12 o   80.375   1.4279   65.117   1.6200   66.343   3.1519   63.821   3.3331   81.176   1.9414   79.574   2.0943 1.601906 2.855739 
1 1 1   29    7   13 o   51.757   1.8505   27.185   1.3516   28.957   2.6880   25.393   2.7187   53.482   2.5130   50.032   2.7170 3.450413 3.700980 
1 1 1   29    7   14 o   70.769   1.8516   50.842   1.8530   51.576   3.7417   50.123   3.6710   71.272   2.6249   70.266   2.6122 1.006035 3.703256 
1 1 1   29    7   15 o   34.588   2.1815   12.500   1.0164   7.7998   1.9476   17.630   2.1258   27.514   3.5393   41.662   2.5513 -14.14728 4.363039 
1 1 1   29    7   16 o   72.949   1.7630   54.124   1.8182   52.116   3.5850   56.190   3.6895   71.571   2.5045   74.327   2.4819 -2.755836 3.525991 
1 1 1   29    7   17 o   42.729   1.9740   18.856   1.1221   17.676   2.7371   19.676   1.9016   41.395   3.3061   44.063   2.1578 -2.667465 3.947973 
1 1 1   29    7   18 o   47.673   1.9041   23.629   1.2527   28.545   2.4484   18.478   2.5651   52.977   2.3108   42.369   3.0271 10.60743 3.808298 
1 1 1   29    7   19 o   15.664   3.6977   2.2581   0.9531   4.6571   2.5037   0.7834   1.5391   20.102   5.8663   11.227   4.5033 8.874810 7.395453 
1 1 1   29    7   20 o   11.968   3.7512   0.0146   1.0724  -0.2642   1.6036   0.5775   3.2379   9.6374   4.2536   14.298   6.1799 -4.660519 7.502307 
1 1 1   29    7   21 o   16.093   4.0691   2.7711   1.1705   2.5866   2.5774   2.9245   2.1443   15.945   5.9796   16.241   5.5205 -0.2962503 8.138274 
1 1 1   29    7   22 o   11.649   3.5995  -0.6263   1.1976   1.2134   1.8616  -3.9444   3.3577   12.520   4.9777   10.779   5.2007 1.740396 7.198959 
1 1 1   29    7   23 o   11.676   3.3949   0.8047   0.8990   0.6420   1.7050   0.9861   1.9016   11.184   4.6415   12.167   4.9555 -0.9828529 6.789738 
1 1 1   29    7   24 o   13.125   4.2566  -0.8200   1.8020  -0.0092   3.3976  -1.7357   3.8369   13.446   6.0433   12.804   5.9960 0.6413393 8.513183 
1 1 1   29    7   25 o   33.255   2.8399   12.242   1.2962   11.938   2.9583   12.478   2.3071   32.430   4.5611   34.080   3.3848 -1.650009 5.679871 
1 1 1   29    7   26 o   15.886   4.4882   2.6638   1.4021   2.7771   2.0398   2.4146   4.4851   15.323   5.3715   16.448   7.1919 -1.125017 8.976437 
1 1 1   29    7   27 o   23.319   3.6472   6.8522   1.2177   9.0716   2.3654   4.4974   2.5098   28.242   4.1878   18.396   5.9725 9.846390 7.294423 
1 1 1   29    7   28 o   17.080   4.1897   3.7884   1.2948   2.3255   2.5989   5.2408   2.5805   14.517   5.8399   19.643   6.0091 -5.125696 8.379345 
1 1 1   29    8    0 o   82.196   1.6206   67.912   1.8838   68.435   3.7970   67.397   3.7386   82.509   2.3010   81.884   2.2829 0.6249771 3.241293 
1 1 1   29    8    1 o   52.742   1.4349   27.938   1.0694   27.746   2.1842   28.121   2.0951   52.559   2.0778   52.924   1.9794 -0.3645096 2.869714 
1 1 1   29    8    2 o   58.779   1.6142   34.674   1.3368   36.053   2.8447   33.451   2.5221   59.866   2.3759   57.692   2.1859 2.174549 3.228410 
1 1 1   29    8    3 o   72.894   1.4601   52.932   1.4776   57.468   3.4038   49.453   2.6112   75.598   2.2512   70.190   1.8601 5.408020 2.920277 
1 1 1   29    8    4 o   11.645   3.5682  -0.1408   1.0404  -0.2304   1.7664  -0.0123   2.5313   10.456   4.5425   12.835   5.5040 -2.378815 7.136399 
1 1 1   29    8    5 o  100.336   1.5073  101.198   2.1368   94.869   4.2086  107.726   4.3407   97.141   2.1663  103.532   2.0963 -6.390541 3.014510 
1 1 1   29    8    6 o   89.904   1.4537   81.527   1.8133   78.416   4.0305   84.071   3.2963   88.288   2.2826   91.519   1.8008 -3.231613 2.907435 
1 1 1   29    8    7 o   82.278   1.6364   68.162   1.9031   65.787   3.8093   70.533   3.8031   80.835   2.3562   83.720   2.2713 -2.885155 3.272720 
1 1 1   29    8    8 o   44.076   1.7650   19.690   1.0816   18.576   2.3685   20.625   1.9907   42.883   2.7616   45.269   2.1987 -2.386787 3.529980 
1 1 1   29    8    9 o   73.585   1.6110   54.139   1.6639   60.958   3.6741   48.495   3.0413   77.768   2.3622   69.402   2.1911 8.366013 3.221936 
1 1 1   29    8   10 o   93.836   1.5548   88.799   2.0537   86.658   4.3100   90.747   3.9229   92.715   2.3243   94.957   2.0656 -2.242485 3.109567 
1 1 1   29    8   11 o   96.402   1.6749   93.613   2.2700   96.734   4.8906   90.910   4.2363   97.849   2.4991   94.956   2.2307 2.892700 3.349800 
1 1 1   29    8   12 o   49.810   1.6343   25.094   1.1420   29.869   2.3716   20.659   2.2026   54.415   2.1792   45.205   2.4362 9.209179 3.268653 
1 1 1   29    8   13 o   33.795   1.8288   11.247   0.8512   14.650   2.0675   8.8658   1.4469   37.993   2.7208   29.598   2.4443 8.395494 3.657528 
1 1 1   29    8   14 o   28.812   2.9185   8.8224   1.1377   7.3451   2.3531   10.205   2.2026   26.113   4.6748   31.511   3.4951 -5.397949 5.836918 
1 1 1   29    8   15 o   28.811   3.0926   8.8912   1.2053   7.6585   2.5313   10.012   2.3009   26.509   4.9583   31.114   3.6976 -4.604820 6.185205 
1 1 1   29    8   16 o   34.756   2.0210   12.332   0.9861   14.746   2.0890   10.174   1.8678   38.000   2.7487   31.512   2.9636 6.487841 4.042038 
1 1 1   29    8   17 o   60.900   1.6906   37.697   1.4555   36.603   2.8508   38.839   2.9737   60.003   2.3755   61.796   2.4060 -1.792858 3.381160 
1 1 1   29    8   18 o   40.063   1.9009   16.193   1.0631   19.922   2.4207   13.274   1.8954   44.096   2.7448   36.030   2.6304 8.066216 3.801701 
1 1 1   29    8   19 o   57.237   1.7786   33.631   1.4308   36.566   2.7955   30.554   2.9307   59.893   2.3337   54.582   2.6847 5.311745 3.557230 
1 1 1   29    8   20 o   14.492   3.8863   1.9084   1.1096   1.3824   2.3869   2.3654   2.0736   13.849   5.5860   15.135   5.4046 -1.285761 7.772638 
1 1 1   29    8   21 o   25.587   3.0730   7.3902   1.0379   5.5081   2.2303   9.0286   1.9415   21.827   5.1799   29.346   3.3080 -7.518122 6.146070 
1 1 1   29    8   22 o   23.923   3.2804   6.4668   1.0806   5.0964   2.1688   7.8274   2.1535   20.879   5.2058   26.967   3.9928 -6.087746 6.560728 
1 1 1   29    8   23 o   16.691   4.2587   2.4030   1.5352   5.3023   2.7525  -1.2534   3.4714   20.675   6.1827   12.707   5.8585 7.967285 8.517436 
1 1 1   29    8   24 o   46.609   2.2306   22.866   1.4573   27.851   3.1703   18.626   2.6972   51.336   3.0878   41.883   3.2200 9.452717 4.461250 
1 1 1   29    8   25 o   46.672   2.1033   23.058   1.3751   22.853   2.5467   23.298   2.9891   46.653   2.7294   46.690   3.2009 -0.3733063E-01 4.206596 
1 1 1   29    8   26 o   40.959   2.4836   18.138   1.4339   19.360   3.0536   17.056   2.7034   42.156   3.6218   39.762   3.3994 2.393208 4.967204 
1 1 1   29    8   27 o   12.657   3.8685   0.8638   1.2644   1.6374   2.7371   0.1997   2.3501   13.803   5.8128   11.511   5.1062 2.291768 7.737004 
1 1 1   29    8   28 o   25.473   4.4708   9.8570   1.8292   4.9859   5.2808   12.439   2.7986   18.110   7.8608   32.835   4.2616 -14.72460 8.941675 
1 1 1   29    9    0 o   41.130   1.8586   17.088   1.0762   15.781   2.1995   18.340   2.1074   39.568   2.7794   42.691   2.4682 -3.123253 3.717137 
1 1 1   29    9    1 o   37.129   1.9915   13.921   1.0435   14.620   2.0552   13.200   2.1197   38.090   2.6978   36.169   2.9303 1.920834 3.983047 
1 1 1   29    9    2 o   52.588   1.6310   27.896   1.2079   25.396   2.4422   30.342   2.3900   50.233   2.4309   54.942   2.1750 -4.709095 3.261912 
1 1 1   29    9    3 f   72.435   1.6645   52.148   1.6819   60.097   3.8461   45.969   2.9891   77.254   2.4893   67.615   2.2103 9.638657 3.328986 
1 1 1   29    9    4 o   74.918   1.3567   56.340   1.4257   56.675   3.0843   56.052   2.6511   75.103   2.0534   74.734   1.7737 0.3689117 2.713387 
1 1 1   29    9    5 o   54.000   1.7161   29.476   1.2985   27.663   2.7494   31.098   2.4607   52.390   2.6240   55.610   2.2124 -3.219967 3.432254 
1 1 1   29    9    6 o   80.945   1.4575   65.759   1.6618   57.075   3.1826   75.249   3.4775   75.350   2.1119   86.540   2.0092 -11.19032 2.914942 
1 1 1   29    9    7 o   43.926   1.6470   19.540   1.0107   18.042   2.1535   20.865   1.9046   42.301   2.5454   45.551   2.0906 -3.250191 3.293916 
1 1 1   29    9    8 o   13.652   3.7591   1.0113   1.0886   2.0675   1.8309  -0.5376   2.6849   14.747   5.0967   12.557   5.5269 2.190093 7.518167 
1 1 1   29    9    9 o   37.087   2.0985   13.668   1.0746   16.137   2.5651   11.889   1.8493   39.873   3.2166   34.300   2.6959 5.573578 4.196911 
1 1 1   29    9   10 o   38.699   1.8857   14.514   0.9726   18.552   2.5897   12.085   1.5575   42.770   3.0275   34.629   2.2489 8.141193 3.771328 
1 1 1   29    9   11 o   55.104   1.5210   30.412   1.1785   34.585   2.5682   26.874   2.1780   58.566   2.1926   51.642   2.1088 6.923965 3.042092 
1 1 1   29    9   12 o   39.066   2.2280   15.435   1.2217   17.314   2.6972   13.879   2.2333   41.195   3.2737   36.937   3.0232 4.257446 4.456101 
1 1 1   29    9   13 o   11.763   3.6775  -0.5811   1.2139   0.0338   2.2948  -1.2718   2.5774   12.133   5.2228   11.394   5.1785 0.7390671 7.354908 
1 1 1   29    9   14 o   49.607   1.6961   24.976   1.1868   26.155   2.3255   23.747   2.4238   50.834   2.2873   48.379   2.5050 2.454838 3.392186 
1 1 1   29    9   15 o   67.398   1.5853   45.923   1.5067   43.797   2.8539   48.301   3.1918   65.777   2.1694   69.019   2.3123 -3.242104 3.170607 
1 1 1   29    9   16 o   49.054   1.8099   24.574   1.2486   21.307   2.4668   27.921   2.5283   45.694   2.6993   52.413   2.4118 -6.719612 3.619828 
1 1 1   29    9   17 o   14.769   3.3782   2.2982   0.8044   2.5743   1.6742   2.0429   1.5483   15.469   4.8623   14.070   4.6910 1.399414 6.756309 
1 1 1   29    9   18 o   42.771   2.2136   18.534   1.3078   25.473   3.0351   13.280   2.2979   49.707   3.0530   35.836   3.2061 13.87179 4.427180 
1 1 1   29    9   19 o   39.836   2.3149   16.881   1.2550   20.997   2.4269   12.472   2.5989   45.235   2.6825   34.437   3.7735 10.79851 4.629803 
1 1 1   29    9   20 o   31.451   2.5946   10.484   1.1442   8.8965   2.2702   12.098   2.3071   28.921   3.9249   33.982   3.3946 -5.061167 5.189220 
1 1 1   29    9   21 o   20.272   3.7798   4.7698   1.0824   4.4882   1.9139   5.1364   2.4914   19.787   4.8640   20.758   5.7869 -0.9713707 7.559557 
1 1 1   29    9   22 o   44.746   2.3619   21.030   1.4908   22.432   3.1549   19.774   2.8262   46.100   3.4218   43.391   3.2567 2.708973 4.723886 
1 1 1   29    9   23 o   10.012   3.2493  -1.2064   1.0554  -2.3316   2.0060   0.0430   2.2272   8.5586   4.1024   11.465   5.0400 -2.906091 6.498552 
1 1 1   29    9   24 o   14.423   3.7244   2.0708   1.0110   0.8694   1.8248   3.5635   2.2671   11.689   4.8231   17.156   5.6765 -5.466538 7.448841 
1 1 1   29    9   25 f   15.335   4.0585   2.4855   1.2648   0.8233   2.5467   4.1257   2.5129   12.737   5.4926   17.933   5.9762 -5.195984 8.116930 
1 1 1   29    9   26 o   18.986   4.2945   4.6851   1.3057   4.9060   2.5559   4.4544   2.6696   19.463   5.9858   18.508   6.1597 0.9547634 8.589059 
1 1 1   29    9   27 o   50.290   2.1186   27.064   1.5038   29.715   3.1058   24.576   2.9153   52.732   2.9449   47.848   3.0464 4.884205 4.237100 
1 1 1   29    9   28 o   16.799   5.0033   3.6817   1.9623   3.5113   5.6463   3.7724   3.0075   16.947   7.6926   16.652   6.3996 0.2955074 10.00654 
1 1 1   29   10    0 o   22.794   2.7286   5.3925   0.8394   3.5727   1.5636   7.5018   1.8125   18.359   4.3247   27.228   3.3283 -8.869257 5.457141 
1 1 1   29   10    1 o   65.075   1.4701   42.619   1.3401   41.641   2.8877   43.466   2.5006   64.352   2.2436   65.798   1.9002 -1.445969 2.940189 
1 1 1   29   10    2 o   68.228   1.4399   46.768   1.3892   46.783   2.8017   46.753   2.7556   68.237   2.0529   68.220   2.0196 0.1724243E-01 2.879804 
1 1 1   29   10    3 o   30.118   2.1988   9.3186   0.9082   10.432   1.6681   7.9872   1.9937   32.176   2.5921   28.061   3.5525 4.115892 4.397683 
1 1 1   29   10    4 o   71.192   1.6696   51.123   1.6751   47.788   3.4191   54.325   3.2840   68.887   2.4817   73.496   2.2341 -4.609474 3.339173 
1 1 1   29   10    5 o   22.964   3.1297   6.2787   0.9382   2.3347   2.2733   9.0501   1.5974   15.968   5.6632   29.960   2.6659 -13.99163 6.259345 
1 1 1   29   10    6 o   80.510   1.6718   65.273   1.9031   63.781   3.8093   66.764   3.8031   79.583   2.3933   81.436   2.3350 -1.853424 3.343673 
1 1 1   29   10    7 o   95.433   1.5735   91.051   2.1056  100.282   4.6664   83.460   3.8369   99.778   2.3384   91.088   2.1062 8.690605 3.147045 
1 1 1   29   10    8 o   61.334   1.6313   37.901   1.4096   37.896   2.9676   37.905   2.6849   61.307   2.4202   61.360   2.1878 -0.5347443E-01 3.262540 
1 1 1   29   10    9 o   29.535   2.6098   8.9805   1.0750   10.479   2.1228   7.4434   2.1780   32.111   3.3053   26.958   4.0397 5.153202 5.219595 
1 1 1   29   10   10 o  102.693   1.8148  106.766   2.6288  114.595   5.2255   98.842   5.2900  106.535   2.4525   98.851   2.6757 7.683327 3.629616 
1 1 1   29   10   11 o   69.692   1.5898   48.995   1.5651   52.685   3.2041   45.472   3.0597   72.265   2.2169   67.120   2.2793 5.145714 3.179594 
1 1 1   29   10   12 o   38.807   2.3270   15.512   1.2601   13.228   2.5897   17.676   2.4545   35.920   3.6048   41.694   2.9435 -5.773983 4.653951 
1 1 1   29   10   13 o   51.796   1.7397   27.185   1.2719   29.731   2.6020   24.751   2.4883   54.185   2.4010   49.408   2.5181 4.776390 3.479356 
1 1 1   29   10   14 o   38.682   2.4513   15.372   1.3375   17.142   2.7802   13.732   2.5774   40.845   3.4033   36.520   3.5287 4.324200 4.902516 
1 1 1   29   10   15 o   40.474   2.2224   17.063   1.2441   20.042   2.4023   13.864   2.5805   44.327   2.7098   36.620   3.5233 7.706520 4.444796 
1 1 1   29   10   16 o   18.373   3.6775   3.6342   1.0088   5.2163   2.2948   2.3931   1.8002   21.578   5.3395   15.169   5.0583 6.409568 7.355044 
1 1 1   29   10   17 o   41.049   2.2699   17.513   1.2987   15.848   2.7617   18.991   2.4515   39.058   3.5354   43.039   2.8479 -3.981220 4.539821 
1 1 1   29   10   18 o   32.032   2.4366   10.742   1.0719   11.240   1.9200   10.113   2.4269   33.058   2.9040   31.006   3.9135 2.051294 4.873295 
1 1 1   29   10   19 o   19.094   3.3578   4.1729   0.9157   2.6173   2.4330   5.1118   1.4684   16.028   5.8413   22.159   3.3133 -6.131308 6.715543 
1 1 1   29   10   20 o   20.314   3.7070   4.8281   1.0914   5.7631   1.9876   3.6895   2.4207   22.720   4.5346   17.909   5.8656 4.810793 7.414088 
1 1 1   29   10   21 o   26.832   3.8095   8.3409   1.3897   9.0194   2.9706   7.7445   2.6112   27.772   5.5445   25.892   5.2256 1.880327 7.618928 
1 1 1   29   10   22 o   34.642   2.5816   12.765   1.2634   12.104   2.5252   13.428   2.5283   33.687   3.7480   35.596   3.5513 -1.908390 5.163263 
1 1 1   29   10   23 o   25.605   2.8659   7.1346   1.0311   7.5755   2.2395   6.7584   1.9108   26.216   4.2712   24.994   3.8225 1.222511 5.731863 
1 1 1   29   10   24 o   39.949   2.3477   17.033   1.2833   17.004   2.9891   17.056   2.2487   39.546   3.7792   40.353   2.7863 -0.8067589 4.695335 
1 1 1   29   10   25 o   46.406   2.1907   23.319   1.3514   21.209   3.2379   24.831   2.3194   43.961   3.6827   48.852   2.3739 -4.890228 4.381471 
1 1 1   29   10   26 o   49.516   1.9734   25.737   1.3696   31.374   2.9676   20.905   2.5436   54.592   2.7180   44.441   2.8618 10.15052 3.946782 
1 1 1   29   10   27 f   14.600   2.9537   1.9926   0.8327  -0.7619   1.6005   4.9797   1.7357   8.6646   3.9881   20.535   4.3581 -11.87060 5.907425 
1 1 1   29   10   28 o   25.492   5.0395   8.6107   1.5832   15.965   5.3852   5.5480   2.2426   30.343   8.5239   20.641   5.3787 9.701841 10.07906 
1 1 1   29   11    0 o   75.283   1.4497   56.939   1.5427   59.729   3.1242   54.218   3.0474   77.109   2.0259   73.457   2.0743 3.651543 2.899440 
1 1 1   29   11    1 o   60.932   1.5471   37.178   1.3279   42.111   2.8355   32.834   2.4975   64.718   2.1906   57.147   2.1852 7.571148 3.094181 
1 1 1   29   11    2 o   58.874   1.6599   34.906   1.3784   34.225   2.8570   35.540   2.6634   58.303   2.4501   59.446   2.2402 -1.142494 3.319871 
1 1 1   29   11    3 o   12.139   3.4513   0.7566   0.8890   0.7004   2.0767   0.7987   1.5544   12.712   5.1783   11.566   4.5642 1.146524 6.902671 
1 1 1   29   11    4 o   27.679   2.6123   7.7295   1.0117   8.4203   2.2610   7.1700   1.8309   28.763   3.9304   26.596   3.4421 2.166882 5.224585 
1 1 1   29   11    5 o   45.473   1.7796   20.772   1.1412   22.536   2.4238   19.203   2.1565   47.286   2.5629   43.661   2.4696 3.624378 3.559180 
1 1 1   29   11    6 o   85.920   1.5809   74.207   1.9161   76.579   4.0305   72.057   3.6526   87.208   2.3108   84.631   2.1579 2.576797 3.161751 
1 1 1   29   11    7 f   36.917   2.1650   13.903   1.1138   10.896   2.1780   17.050   2.2794   32.761   3.3242   41.073   2.7748 -8.312706 4.330095 
1 1 1   29   11    8 o   57.820   1.6338   33.422   1.3263   38.388   2.9245   29.301   2.4269   61.707   2.3697   53.933   2.2499 7.774597 3.267642 
1 1 1   29   11    9 o   45.934   2.0687   21.150   1.3109   29.282   2.9645   14.703   2.3501   53.801   2.7550   38.067   3.0868 15.73406 4.137443 
1 1 1   29   11   10 o   33.375   2.5959   11.489   1.2088   9.4280   2.4269   13.535   2.4084   30.296   4.0053   36.455   3.3033 -6.158773 5.191739 
1 1 1   29   11   11 o   35.179   2.3324   12.536   1.1522   14.116   2.5375   11.222   2.1105   37.170   3.4133   33.189   3.1795 3.981712 4.664755 
1 1 1   29   11   12 o   49.602   1.5822   24.655   1.0992   27.445   2.4545   22.392   1.9907   52.096   2.3558   47.107   2.1129 4.988697 3.164486 
1 1 1   29   11   13 o   28.664   2.5601   8.5768   1.0152   6.6908   2.0521   10.423   2.0091   25.400   4.0395   31.928   3.1463 -6.528011 5.120234 
1 1 1   29   11   14 o   15.732   3.7548   2.1015   1.0622   4.5312   2.4576   0.2519   1.8708   20.167   5.7885   11.298   4.7840 8.868658 7.509576 
1 1 1   29   11   15 o   58.548   1.7697   34.895   1.4336   34.732   3.2502   35.024   2.5651   58.305   2.7872   58.792   2.1815 -0.4866943 3.539445 
1 1 1   29   11   16 o   12.388   3.6307   0.6140   1.0515   1.1274   1.9968   0.0430   2.2211   12.941   5.1521   11.835   5.1169 1.106145 7.261305 
1 1 1   29   11   17 o   34.657   2.4454   12.386   1.1762   13.256   2.6972   11.714   2.0859   35.601   3.7882   33.713   3.0936 1.887592 4.890856 
1 1 1   29   11   18 o   11.772   3.7475  -0.4508   1.0550  -1.1735   1.5391   1.1244   3.3546   8.3190   3.8602   15.225   6.4245 -6.906379 7.495055 
1 1 1   29   11   19 f   35.485   2.4375   13.118   1.2184   12.042   2.2794   14.352   2.6173   33.970   3.3550   37.000   3.5370 -3.029591 4.875092 
1 1 1   29   11   20 o   16.512   3.9123   3.0219   1.0557   3.2655   2.4822   2.8416   1.8371   17.084   5.9314   15.941   5.1032 1.143546 7.824596 
1 1 1   29   11   21 o   28.749   2.6280   8.7211   1.0568   10.067   2.3839   7.6493   1.8985   30.634   3.8909   26.863   3.5336 3.770683 5.255976 
1 1 1   29   11   22 o   56.549   1.7479   33.050   1.3897   29.823   2.8262   36.173   2.7341   53.715   2.6308   59.384   2.3020 -5.669430 3.495761 
1 1 1   29   11   23 o   27.384   3.7933   9.1911   1.4223   5.5112   2.9153   12.697   2.7771   20.734   6.3961   34.035   4.0798 -13.30125 7.586499 
1 1 1   29   11   24 o   14.711   4.2870   1.3413   1.5677   3.3331   2.8047  -1.1827   3.5543   16.759   6.2470   12.664   5.8727 4.094165 8.573972 
1 1 1   29   11   25 f   34.949   2.5800   13.323   1.2590   12.706   2.2825   14.082   2.8078   34.308   3.3264   35.591   3.9446 -1.282253 5.159939 
1 1 1   29   11   26 o   15.283   4.1858   2.3278   1.4006   0.2028   2.8355   4.4022   2.7679   12.407   5.5501   18.159   6.2674 -5.752172 8.371602 
1 1 1   29   11   27 o   28.858   3.6374   10.110   1.4480   11.720   3.1181   8.7153   2.7034   31.257   4.9877   26.458   5.2958 4.799398 7.274808 
1 1 1   29   12    0 o   42.882   1.9965   18.508   1.2072   20.687   2.5436   16.540   2.2979   45.280   2.8088   40.484   2.8380 4.796131 3.992910 
1 1 1   29   12    1 o   24.173   3.0098   6.0568   1.0035   5.2808   1.9446   6.8843   2.0736   22.343   4.5097   26.003   3.9872 -3.660139 6.019537 
1 1 1   29   12    2 o   12.261   3.3915   0.5909   0.9277  -0.8878   1.9968   1.8739   1.7326   10.312   4.6340   14.211   4.9535 -3.899070 6.783085 
1 1 1   29   12    3 f   79.994   1.4819   64.214   1.6650   65.787   3.5973   62.859   3.0996   80.879   2.2239   79.109   1.9591 1.769829 2.963741 
1 1 1   29   12    4 o   70.100   1.6609   49.556   1.6420   45.438   3.2901   53.659   3.2778   67.167   2.4492   73.033   2.2441 -5.865257 3.321810 
1 1 1   29   12    5 o   52.211   1.6355   26.901   1.1689   31.270   2.8570   23.876   1.9784   55.687   2.5652   48.735   2.0297 6.951710 3.271091 
1 1 1   29   12    6 o   14.199   3.9107   1.0135   1.2100   2.5129   2.2979  -0.6543   2.5559   16.291   5.7020   12.107   5.3535 4.183567 7.821350 
1 1 1   29   12    7 o   84.790   1.4978   71.381   1.7367   78.932   4.2056   66.069   2.9583   88.489   2.3763   81.091   1.8241 7.397415 2.995694 
1 1 1   29   12    8 o   44.057   2.0616   19.609   1.2810   21.857   2.6941   17.572   2.4422   46.461   2.8993   41.653   2.9317 4.808762 4.123203 
1 1 1   29   12    9 f   39.377   1.9853   15.752   1.0990   14.746   2.2825   16.687   2.1197   38.126   2.9933   40.628   2.6086 -2.501831 3.970510 
1 1 1   29   12   10 o   67.141   1.5778   45.705   1.4811   42.609   3.1580   48.439   2.7894   64.933   2.4317   69.348   2.0111 -4.415039 3.155634 
1 1 1   29   12   11 o   21.714   3.1732   5.0624   0.9406   5.0319   1.9661   5.0903   1.8033   21.590   4.6847   21.838   4.2814 -0.2475510 6.346354 
1 1 1   29   12   12 o   37.232   2.3960   14.099   1.2521   15.848   2.7648   12.650   2.2886   39.293   3.5182   35.171   3.2536 4.121723 4.791984 
1 1 1   29   12   13 o   78.942   1.8117   63.133   2.0017   64.982   4.4022   61.590   3.6710   79.907   2.7545   77.977   2.3539 1.930077 3.623318 
1 1 1   29   12   14 o   64.294   1.6501   42.009   1.4946   39.964   3.0843   43.933   2.9000   62.723   2.4587   65.865   2.2014 -3.142731 3.300208 
1 1 1   29   12   15 o   25.294   3.1157   6.9047   1.0723   5.2070   2.0951   8.6845   2.1965   21.699   4.9373   28.888   3.8017 -7.188606 6.231333 
1 1 1   29   12   16 o   18.972   3.6181   4.0537   1.0039   2.9952   2.4607   4.7831   1.6957   16.939   5.9033   21.004   4.1851 -4.064693 7.236284 
1 1 1   29   12   17 o   14.350   3.7481   1.8286   1.0255   2.4576   1.7695   0.9615   2.4392   15.211   5.0149   13.488   5.5717 1.722669 7.496236 
1 1 1   29   12   18 o   22.689   3.4134   5.7885   1.0026   5.0872   2.6173   6.2239   1.6251   20.908   5.9648   24.471   3.3205 -3.563116 6.826769 
1 1 1   29   12   19 o   23.780   3.0749   6.1147   0.9930   9.1023   2.2579   3.7693   1.7725   29.308   3.8521   18.252   4.7939 11.05593 6.149835 
1 1 1   29   12   20 o   34.918   2.5414   12.922   1.2443   12.300   2.6327   13.480   2.3593   33.965   3.8756   35.870   3.2887 -1.904560 5.082859 
1 1 1   29   12   21 o   10.922   3.3802  -0.5458   0.9784  -2.0152   1.6435   1.6159   2.4177   7.7611   3.7185   14.082   5.6459 -6.320892 6.760442 
1 1 1   29   12   22 o   62.375   2.0706   40.749   1.7936   39.125   3.9567   42.096   3.2809   60.934   3.2467   63.815   2.5706 -2.880978 4.141174 
1 1 1   29   12   23 o   23.309   3.6090   6.4380   1.1595   7.0103   2.0797   5.7170   2.6204   25.243   4.1194   21.374   5.9271 3.869093 7.218006 
1 1 1   29   12   24 o   13.845   3.7364   1.8109   1.0689   2.8293   2.0152   0.6605   2.2764   15.523   5.3488   12.167   5.2186 3.355515 7.472842 
1 1 1   29   12   25 o   38.365   2.5085   16.012   1.3451   15.895   2.9276   16.113   2.4883   37.953   3.8569   38.776   3.2086 -0.8234024 5.017020 
1 1 1   29   12   26 o   17.925   4.0910   4.1949   1.1804   4.0243   2.3624   4.3653   2.3593   17.580   5.7945   18.270   5.7766 -0.6901817 8.182015 
1 1 1   29   12   27 o   12.438   4.0281  -0.4520   1.6305  -1.7971   3.2563   0.8970   3.2655   11.351   5.3685   13.525   6.0068 -2.174550 8.056168 
1 1 1   29   13    0 o   19.697   3.0083   4.1185   0.8378   5.5603   1.6558   2.6419   1.6957   23.414   3.5360   15.980   4.8678 7.433704 6.016516 
1 1 1   29   13    1 f  114.268   1.6820  130.655   2.6652  138.105   6.1194  124.907   4.7217  117.061   2.6138  111.476   2.1178 5.584763 3.364060 
1 1 1   29   13    2 o   58.338   1.5668   33.921   1.2817   38.919   2.8508   29.838   2.3286   62.196   2.2918   54.480   2.1371 7.715694 3.133597 
1 1 1   29   13    3 o   90.113   1.5384   81.970   1.9490   75.525   4.0182   88.040   3.7847   86.626   2.3193   93.601   2.0217 -6.974525 3.076746 
1 1 1   29   13    4 o  140.893   1.7490  200.078   3.4801  199.001   7.1639  201.096   6.7676  140.490   2.5496  141.296   2.3948 -0.8056030 3.497969 
1 1 1   29   13    5 o   30.164   2.4646   9.2449   1.0491   8.3497   2.0429   10.190   2.1565   28.652   3.5650   31.676   3.4041 -3.023623 4.929195 
1 1 1   29   13    6 o   52.982   1.6222   27.897   1.1960   36.305   2.7095   21.252   2.1412   60.039   2.2565   45.925   2.3312 14.11409 3.244391 
1 1 1   29   13    7 f   57.586   1.5950   33.280   1.2918   35.565   2.7986   31.322   2.3992   59.395   2.3559   55.777   2.1507 3.617462 3.189987 
1 1 1   29   13    8 o   30.870   2.3512   9.6684   0.9737   9.8273   2.4023   9.5601   1.6374   30.989   3.8761   30.750   2.6624 0.2384853 4.702338 
1 1 1   29   13    9 o   38.348   2.1650   15.094   1.1211   14.018   2.6419   15.888   1.9476   37.040   3.5664   39.656   2.4557 -2.616856 4.330024 
1 1 1   29   13   10 o   41.699   1.9611   17.553   1.1377   18.450   2.5774   16.844   2.0367   42.593   3.0257   40.805   2.4957 1.787300 3.922110 
1 1 1   29   13   11 o   57.135   1.6925   32.991   1.3658   30.526   2.6511   35.611   2.8170   54.930   2.4132   59.339   2.3737 -4.409351 3.384929 
1 1 1   29   13   12 o   26.036   2.8542   7.0236   1.0449   6.9704   1.9661   7.0840   2.2303   25.987   3.7829   26.085   4.2750 -0.9856415E-01 5.708388 
1 1 1   29   13   13 o   62.915   1.7567   40.160   1.5617   40.738   3.2133   39.613   3.0382   63.335   2.5367   62.494   2.4308 0.8409729 3.513367 
1 1 1   29   13   14 o   12.067   3.5559   0.5666   0.9403   1.1612   2.4637   0.1997   1.5206   13.929   5.6517   10.205   4.3168 3.723679 7.111741 
1 1 1   29   13   15 o   30.249   2.9253   9.9012   1.1732   7.2315   2.3869   12.482   2.3071   25.708   4.8204   34.790   3.3157 -9.081560 5.850638 
1 1 1   29   13   16 o   40.349   1.9435   16.659   1.1087   17.172   2.2518   16.162   2.1842   40.961   2.7487   39.738   2.7483 1.223530 3.886924 
1 1 1   29   13   17 o   19.218   3.5582   4.0558   0.9555   5.1026   2.2886   3.3055   1.6404   21.179   5.3884   17.256   4.6485 3.923903 7.116464 
1 1 1   29   13   18 o   26.553   3.3929   8.3785   1.1704   11.815   2.1658   4.3377   2.5467   33.736   3.2098   19.369   5.9787 14.36736 6.785837 
1 1 1   29   13   19 o   23.579   3.8321   6.4371   1.2515   6.5434   2.5467   6.3345   2.4607   23.746   5.4712   23.412   5.3671 0.3346291 7.664144 
1 1 1   29   13   20 o   20.460   3.4262   4.8635   0.9870   3.7355   2.1166   5.8491   1.8493   17.918   5.4345   23.002   4.1738 -5.084129 6.852301 
1 1 1   29   13   21 o   23.688   3.5136   7.0670   1.1369   3.1488   2.8477   9.6706   1.8924   16.968   6.3007   30.408   3.1116 -13.44043 7.027163 
1 1 1   29   13   22 o   22.915   3.3643   6.0630   1.0487   5.7938   2.2518   6.2976   1.9630   22.163   5.1698   23.666   4.3066 -1.502172 6.728588 
1 1 1   29   13   23 o   45.161   1.9133   21.077   1.1827   22.825   2.8324   19.824   2.0306   46.499   3.0457   43.823   2.3168 2.675171 3.826695 
1 1 1   29   13   24 o   25.034   3.3513   7.0050   1.0867   9.9594   2.8723   5.2070   1.7480   28.797   5.1753   21.270   4.2593 7.527336 6.702672 
1 1 1   29   13   25 o   14.416   4.3207   1.5684   1.4958   1.9937   2.4392   0.8940   3.8676   14.235   5.6857   14.598   6.5073 -0.3631115 8.641341 
1 1 1   29   13   26 o   14.996   3.7709   2.7069   1.0061   3.0659   2.1135   2.3808   1.9200   15.703   5.4712   14.289   5.1908 1.414568 7.541805 
1 1 1   29   13   27 o   17.339   4.1525   3.0123   1.6210  -4.0028   5.4006   6.0211   2.3163   12.993   6.3407   21.685   5.3637 -8.691283 8.305005 
1 1 1   29   14    0 o   68.085   1.6623   46.456   1.5811   48.817   3.5267   44.538   2.8662   69.611   2.5331   66.558   2.1531 3.052879 3.324547 
1 1 1   29   14    1 f   58.428   1.5999   34.483   1.3140   30.281   2.6358   38.661   2.6204   54.841   2.4031   62.015   2.1127 -7.173573 3.199754 
1 1 1   29   14    2 o   26.186   2.6736   6.8711   0.9465   7.6063   2.3562   6.3775   1.5821   27.271   4.3200   25.102   3.1513 2.168718 5.347286 
1 1 1   29   14    3 o   57.792   1.6360   33.642   1.3363   34.763   2.6604   32.511   2.6849   58.768   2.2635   56.816   2.3628 1.951817 3.272033 
1 1 1   29   14    4 o   89.133   1.5197   79.926   1.9073   79.663   3.6157   80.219   4.0366   89.007   2.0311   89.259   2.2612 -0.2511444 3.039491 
1 1 1   29   14    5 o   39.951   2.0346   16.182   1.1171   15.873   2.5713   16.420   1.9753   39.549   3.2507   40.352   2.4476 -0.8032188 4.069123 
1 1 1   29   14    6 o  107.609   1.6093  116.573   2.4456  119.820   5.0842  113.562   4.7124  109.032   2.3315  106.186   2.2190 2.846054 3.218638 
1 1 1   29   14    7 o   72.427   1.5659   52.936   1.5743   52.046   3.5205   53.656   2.8477   71.814   2.4511   73.039   1.9495 -1.224068 3.131840 
1 1 1   29   14    8 o   93.684   1.6778   87.494   2.1562   96.353   5.1702   81.156   3.6987   97.596   2.6488   89.773   2.0600 7.823250 3.355547 
1 1 1   29   14    9 o  102.628   1.4987  106.203   2.1731  105.320   4.4452  107.047   4.2516  102.189   2.1750  103.067   2.0626 -0.8782883 2.997458 
1 1 1   29   14   10 o   49.777   1.6775   24.840   1.1715   28.299   2.5958   21.996   2.1350   52.890   2.4540   46.664   2.2877 6.226162 3.354928 
1 1 1   29   14   11 o   19.062   3.6743   3.9500   1.0167   4.5865   2.1688   3.3884   1.9139   20.434   5.2731   17.690   5.1181 2.743572 7.348534 
1 1 1   29   14   12 o   86.550   1.5560   75.723   1.9035   74.161   3.7171   77.362   3.9014   85.649   2.1700   87.451   2.2306 -1.802071 3.111986 
1 1 1   29   14   13 o   37.625   2.1324   14.278   1.1000   16.005   2.6511   13.053   1.8801   39.437   3.3612   35.813   2.6249 3.624359 4.264714 
1 1 1   29   14   14 o   45.273   1.9686   20.935   1.2593   20.668   2.4484   21.218   2.5928   44.997   2.7206   45.548   2.8462 -0.5508881 3.937289 
1 1 1   29   14   15 o   27.953   2.9580   8.5589   1.0264   7.2468   2.5651   9.4341   1.7111   25.543   5.2018   30.363   2.8177 -4.820684 5.915905 
1 1 1   29   14   16 o   64.513   1.7536   42.352   1.5963   46.639   3.3485   38.446   3.0505   67.629   2.4756   61.398   2.4842 6.230885 3.507151 
1 1 1   29   14   17 o   24.515   2.6433   6.4364   0.8794   5.4559   1.8125   7.3605   1.7080   22.372   4.2054   26.658   3.2035 -4.286549 5.286625 
1 1 1   29   14   18 o   19.806   3.3783   4.4289   0.9118   4.1533   2.2241   4.6203   1.5452   18.998   5.5243   20.613   3.8902 -1.615602 6.756576 
1 1 1   29   14   19 o   26.322   2.8180   7.3949   1.0477   7.6401   2.1750   7.1670   2.0214   26.706   4.0721   25.938   3.8965 0.7671299 5.636026 
1 1 1   29   14   20 o   30.241   3.2035   10.036   1.3695   10.251   2.7986   9.8304   2.6819   30.526   4.5840   29.956   4.4764 0.5698299 6.407095 
1 1 1   29   14   21 o   21.220   3.9170   5.3383   1.1864   5.1241   2.2856   5.5695   2.4668   20.829   5.4310   21.610   5.6459 -0.7801247 7.834012 
1 1 1   29   14   22 o   35.097   2.8061   13.390   1.3904   14.392   2.9092   12.472   2.6634   36.326   4.0042   33.867   3.9322 2.459534 5.612124 
1 1 1   29   14   23 o   13.799   3.9586   1.5119   1.2339   0.5806   2.5068   2.4146   2.4299   12.541   5.4293   15.056   5.7623 -2.515137 7.917150 
1 1 1   29   14   24 o   38.615   2.5017   16.304   1.3502   19.486   2.7648   13.268   2.6388   42.561   3.2480   34.668   3.8058 7.892891 5.003413 
1 1 1   29   14   25 o   17.842   4.3637   4.1242   1.3448   3.9352   2.7832   4.3008   2.6020   17.489   6.2599   18.196   6.0813 -0.7073288 8.727416 
1 1 1   29   14   26 o   11.291   3.7596  -1.0723   1.3808  -1.4008   2.1873  -0.5100   3.7448   9.5592   4.4855   13.023   6.0347 -3.463807 7.519160 
1 1 1   29   14   27 o   34.935   4.6477   17.429   2.0292   13.477   5.0381   20.094   3.3976   27.971   8.3646   41.899   4.0545 -13.92859 9.295443 
1 1 1   29   15    0 o   37.595   1.9251   14.225   1.0010   14.564   2.2948   13.962   1.7756   37.952   3.0233   37.237   2.3842 0.7150078 3.850266 
1 1 1   29   15    1 f  154.053   1.8471  238.863   3.9768  244.983   8.7951  233.813   7.2591  155.740   2.8237  152.366   2.3821 3.373413 3.694273 
1 1 1   29   15    2 o   34.436   2.2461   12.244   1.0576   10.199   2.3101   13.971   1.9507   31.661   3.6482   37.212   2.6211 -5.550089 4.492173 
1 1 1   29   15    3 o   64.016   1.6265   41.290   1.4639   41.030   3.1150   41.521   2.7617   63.796   2.4414   64.235   2.1497 -0.4390068 3.252910 
1 1 1   29   15    4 o   70.523   1.6031   50.543   1.5772   43.979   3.2870   56.598   3.0321   66.029   2.4891   75.017   2.0209 -8.987411 3.206179 
1 1 1   29   15    5 o   35.381   2.3900   12.768   1.1820   12.199   2.5467   13.262   2.2057   34.588   3.6814   36.173   3.0488 -1.585274 4.779973 
1 1 1   29   15    6 o   60.894   1.4625   37.445   1.2271   36.351   2.7955   38.302   2.1873   60.046   2.3278   61.742   1.7713 -1.695900 2.925097 
1 1 1   29   15    7 o   10.838   3.0560   0.2126   0.7800  -1.1704   1.5913   1.5421   1.5299   8.6286   3.9737   13.048   4.6440 -4.419357 6.111993 
1 1 1   29   15    8 o   64.652   1.6073   42.199   1.4674   45.561   2.9768   38.931   2.8938   67.207   2.2146   62.097   2.3301 5.110264 3.214612 
1 1 1   29   15    9 o   72.950   1.5526   52.784   1.5321   59.161   3.8246   48.522   2.5559   76.465   2.5009   69.436   1.8405 7.029198 3.105138 
1 1 1   29   15   10 o   42.992   1.8309   18.401   1.0553   20.573   2.6849   16.994   1.7388   44.949   2.9867   41.036   2.1186 3.912884 3.661754 
1 1 1   29   15   11 o   47.526   2.0505   23.141   1.3661   20.902   2.8324   25.227   2.6388   45.219   3.1318   49.833   2.6477 -4.613594 4.101064 
1 1 1   29   15   12 f   19.898   3.2608   4.2155   0.9556   2.3101   1.8002   6.3713   2.0367   15.058   5.0583   24.739   4.1165 -9.681127 6.521602 
1 1 1   29   15   13 o   12.520   3.3426   1.1870   0.7638   2.1780   2.0183   0.5837   1.2288   14.965   5.3333   10.074   4.0309 4.891427 6.685195 
1 1 1   29   15   14 o   43.232   2.1424   19.316   1.2654   18.171   2.9092   20.198   2.2395   41.919   3.4700   44.546   2.5137 -2.627148 4.284813 
1 1 1   29   15   15 o   65.679   1.6512   43.696   1.5286   48.565   3.2594   39.395   2.8785   69.102   2.3584   62.257   2.3117 6.844273 3.302461 
1 1 1   29   15   16 o   61.505   1.7307   38.581   1.5052   37.512   2.9829   39.669   3.0382   60.640   2.4595   62.370   2.4356 -1.730629 3.461442 
1 1 1   29   15   17 o   19.463   4.0870   3.8713   1.4903   7.3851   2.7371  -0.3287   3.2717   25.401   5.5413   13.526   6.0090 11.87578 8.173983 
1 1 1   29   15   18 o   20.251   3.3177   4.6401   0.9513   3.1150   1.8432   6.2669   1.9661   16.631   5.0768   23.871   4.2726 -7.239656 6.635441 
1 1 1   29   15   19 o   26.818   3.1300   7.6283   1.1106   12.362   2.7464   4.4145   1.8647   33.955   4.0442   19.682   4.7783 14.27295 6.259988 
1 1 1   29   15   20 o   22.608   3.6893   6.0020   1.1761   4.2424   2.3040   7.8367   2.4023   18.900   5.6575   26.317   4.7368 -7.416668 7.378656 
1 1 1   29   15   21 f   9.9769   3.3445  -2.5972   1.2920  -1.2995   2.4115  -4.0950   2.7832   10.530   4.8655   9.4236   4.5903 1.106571 6.689028 
1 1 1   29   15   22 o   11.534   3.4464   0.3811   0.8968  -0.6390   1.4193   2.1320   2.4361   8.4025   3.8254   14.666   5.7339 -6.263402 6.892853 
1 1 1   29   15   23 o   44.066   2.3048   20.746   1.4322   22.699   2.8907   18.828   2.8385   46.235   3.1262   41.897   3.3875 4.338249 4.609574 
1 1 1   29   15   24 o   20.946   4.3179   5.7412   1.3580   6.9151   2.9215   4.7217   2.5375   22.859   6.2239   19.033   5.9867 3.826200 8.635824 
1 1 1   29   15   25 o   13.289   3.3816   1.9324   0.8266   2.4269   1.5913   1.3978   1.7203   14.352   4.7557   12.226   4.8089 2.126263 6.763300 
1 1 1   29   15   26 o   22.094   3.8678   6.0120   1.1727   8.6231   2.9061   4.2455   1.9661   25.811   5.7751   18.376   5.1466 7.435392 7.735531 
1 1 1   29   16    0 o   56.660   1.7244   32.304   1.3751   33.239   2.9399   31.482   2.5835   57.406   2.5606   55.913   2.3103 1.493542 3.448826 
1 1 1   29   16    1 o   31.221   2.9141   11.049   1.0917   5.5787   2.3286   15.876   2.0552   22.776   5.2209   39.666   2.5906 -16.89019 5.828279 
1 1 1   29   16    2 o   66.195   1.5365   43.955   1.4020   45.254   3.2532   42.971   2.4637   66.998   2.4279   65.392   1.8838 1.606117 3.072999 
1 1 1   29   16    3 o   91.018   1.5946   83.394   2.0421   84.246   4.3499   82.640   3.8492   91.419   2.3791   90.617   2.1239 0.8025208 3.189228 
1 1 1   29   16    4 o   24.420   2.9484   6.2915   0.9750   7.1485   1.8524   5.3391   2.0582   26.501   3.4949   22.338   4.7495 4.163221 5.896810 
1 1 1   29   16    5 o   36.643   2.0488   13.601   1.0593   12.294   2.0736   14.967   2.1658   34.830   2.9767   38.457   2.8159 -3.626637 4.097565 
1 1 1   29   16    6 o  106.106   1.6150  113.242   2.3790  116.128   5.3914  110.964   4.2578  107.219   2.5142  104.993   2.0277 2.226204 3.229938 
1 1 1   29   16    7 o   56.653   1.7132   32.234   1.3631   35.383   2.9921   29.599   2.5037   59.154   2.5291   54.153   2.3117 5.001789 3.426391 
1 1 1   29   16    8 o   80.910   1.5100   65.350   1.7024   72.985   3.8922   59.416   3.0259   85.016   2.2891   76.804   1.9699 8.212456 3.020015 
1 1 1   29   16    9 o   87.688   1.7017   77.582   2.0875   80.075   4.6049   75.516   3.8185   88.893   2.5901   86.482   2.2077 2.411659 3.403338 
1 1 1   29   16   10 o   37.905   2.1874   14.338   1.1487   18.518   2.7156   11.274   1.9907   42.559   3.1905   33.251   2.9934 9.307632 4.374874 
1 1 1   29   16   11 o   17.079   3.8520   3.0674   1.0733   3.8799   2.1074   2.2241   2.1873   18.796   5.3491   15.363   5.5443 3.432823 7.704074 
1 1 1   29   16   12 o   78.691   1.6408   62.919   1.8148   65.013   3.4560   60.604   3.8216   80.146   2.1561   77.235   2.4740 2.911240 3.281646 
1 1 1   29   16   13 o   43.701   2.1923   19.888   1.2801   18.076   3.0566   21.194   2.2026   41.737   3.6618   45.665   2.4117 -3.928299 4.384640 
1 1 1   29   16   14 o   12.465   3.8332  -0.2319   1.0468  -1.4100   1.5268   2.3378   3.3300   8.0491   3.7716   16.880   6.6744 -8.830914 7.666356 
1 1 1   29   16   15 o   40.515   2.0818   16.875   1.1878   19.191   2.4484   14.693   2.3071   43.257   2.8301   37.773   3.0539 5.484024 4.163607 
1 1 1   29   16   16 o   37.327   2.3990   14.479   1.2619   16.349   2.6112   12.730   2.4422   39.702   3.2885   34.953   3.4936 4.748970 4.797903 
1 1 1   29   16   17 o   15.025   4.0942   1.6042   1.3294   3.1242   2.2364  -0.6236   3.2778   16.834   5.6379   13.216   5.9383 3.617840 8.188368 
1 1 1   29   16   18 o   13.340   3.6704   0.9452   1.1189  -1.2073   2.4607   2.7402   2.0521   10.845   4.9719   15.836   5.4006 -4.990906 7.340746 
1 1 1   29   16   19 f   23.810   3.2190   6.8091   1.0289   9.7966   1.9077   3.3116   2.2333   30.619   3.1152   17.000   5.6340 13.61935 6.437916 
1 1 1   29   16   20 o   12.677   4.0142  -0.4329   1.4469  -1.4746   2.5498   0.9339   3.3454   10.743   4.9789   14.611   6.2981 -3.867966 8.028396 
1 1 1   29   16   21 o   30.827   2.1630   10.002   0.9395   9.4218   1.9231   10.555   1.8371   29.872   3.2189   31.781   2.8901 -1.909323 4.325965 
1 1 1   29   16   22 o   20.621   3.8262   5.2612   1.1585   3.9629   2.6450   6.2730   2.0613   17.901   6.1313   23.341   4.5789 -5.440319 7.652403 
1 1 1   29   16   23 o   25.693   3.5852   7.8554   1.2331   7.6370   2.8907   8.0179   2.1504   24.476   5.9539   26.909   3.9956 -2.433468 7.170387 
1 1 1   29   16   24 o   12.070   3.9166  -0.2951   1.3268   0.1720   1.9476  -1.2933   4.1626   10.815   4.7341   13.325   6.2409 -2.509644 7.833270 
1 1 1   29   16   25 o   15.083   4.1326   2.6388   1.2638   2.9891   2.4545   2.2671   2.6051   15.618   5.8396   14.548   5.8490 1.070885 8.265103 
1 1 1   29   16   26 o   13.457   4.1229   0.3069   1.6129  -3.0505   3.5205   3.1457   2.9768   11.013   5.3165   15.900   6.3030 -4.886588 8.245809 
1 1 1   29   17    0 o   48.203   1.6980   23.458   1.1290   23.135   2.5774   23.710   2.0091   47.858   2.6928   48.548   2.0692 -0.6899986 3.395942 
1 1 1   29   17    1 o   51.388   1.7162   26.617   1.2465   26.121   2.4330   27.138   2.5559   50.904   2.3898   51.872   2.4637 -0.9682655 3.432344 
1 1 1   29   17    2 o   64.999   1.4746   42.513   1.3555   42.129   2.6972   42.900   2.7249   64.705   2.0843   65.294   2.0866 -0.5889816 2.949254 
1 1 1   29   17    3 o   64.978   1.5761   42.553   1.4275   42.308   3.1580   42.756   2.6051   64.760   2.4382   65.196   1.9979 -0.4357986 3.152216 
1 1 1   29   17    4 o   94.196   1.6366   89.619   2.1391   87.970   4.7862   90.953   3.8676   93.324   2.5643   95.068   2.0341 -1.744881 3.273119 
1 1 1   29   17    5 o   56.239   1.7827   31.868   1.3945   32.772   3.1427   31.147   2.5068   56.897   2.7617   55.581   2.2550 1.315552 3.565426 
1 1 1   29   17    6 f   18.436   3.8423   3.6031   1.0632   4.3930   2.3593   2.9553   1.9354   20.099   5.6406   16.773   5.2189 3.326323 7.684638 
1 1 1   29   17    7 f   34.246   2.4142   12.108   1.1403   10.863   2.5068   13.148   2.0920   32.513   3.8550   35.979   2.9073 -3.466076 4.828337 
1 1 1   29   17    8 o   27.517   3.1186   7.8263   1.1659   10.408   2.6788   5.8368   2.0644   31.712   4.2236   23.321   4.5894 8.390669 6.237129 
1 1 1   29   17    9 o   84.957   1.6374   72.606   1.9549   79.552   4.2731   66.748   3.6035   88.641   2.4104   81.272   2.2169 7.369057 3.274833 
1 1 1   29   17   10 o   33.836   2.3620   11.881   1.1096   9.5109   2.2456   14.196   2.1934   30.364   3.6978   37.307   2.9397 -6.942675 4.723948 
1 1 1   29   17   11 o   76.608   1.5405   59.453   1.6346   58.749   3.6864   60.015   2.9368   76.094   2.4223   77.122   1.9040 -1.027794 3.081020 
1 1 1   29   17   12 o   21.512   3.7582   5.1450   1.1271   5.5112   2.5006   4.8445   2.0521   22.108   5.6371   20.916   4.9720 1.191957 7.516478 
1 1 1   29   17   13 o   57.123   1.7018   32.763   1.3400   36.345   3.1734   30.146   2.3194   59.690   2.6582   54.556   2.1257 5.134544 3.403603 
1 1 1   29   17   14 o   34.922   2.5113   12.674   1.2373   12.512   2.5620   12.826   2.3931   34.651   3.6969   35.192   3.4000 -0.5408554 5.022649 
1 1 1   29   17   15 o   15.153   3.9550   1.8167   1.1849   3.8615   2.5897   0.0922   2.1842   18.563   6.0669   11.742   5.0755 6.820945 7.910006 
1 1 1   29   17   16 o   36.827   2.0568   13.973   1.0545   13.975   2.3439   13.971   1.9169   36.718   3.1918   36.935   2.5950 -0.2172050 4.113578 
1 1 1   29   17   17 o   49.811   2.1072   25.677   1.4833   26.474   3.0536   24.923   2.8846   50.539   3.0210   49.083   2.9385 1.456547 4.214406 
1 1 1   29   17   18 o   24.253   3.3724   6.6225   1.1146   6.2484   2.1565   7.0226   2.3071   23.540   4.7471   24.966   4.7914 -1.425985 6.744800 
1 1 1   29   17   19 o   47.208   2.0584   23.272   1.3645   26.720   2.7617   19.903   2.6972   50.795   2.7185   43.620   3.0917 7.175037 4.116889 
1 1 1   29   17   20 o   21.410   3.6429   5.3683   1.1195   7.2991   2.3071   3.5482   2.1750   25.386   4.7204   17.433   5.5499 7.952843 7.285839 
1 1 1   29   17   21 o   20.786   4.2935   5.3222   1.3840   7.6339   3.0228   3.3700   2.5528   24.673   6.1424   16.899   6.0005 7.773993 8.586904 
1 1 1   29   17   22 o   24.545   3.5068   7.0680   1.1723   6.4082   2.2118   7.8121   2.4945   23.342   4.8945   25.747   5.0233 -2.405058 7.013573 
1 1 1   29   17   23 o   18.421   4.2001   4.3588   1.3145   2.7894   2.7310   5.8153   2.5344   15.584   6.0755   21.258   5.8009 -5.674457 8.400171 
1 1 1   29   17   24 f   13.521   3.8120   1.5405   1.1325   0.3195   2.1780   2.8631   2.3593   11.464   5.0122   15.578   5.7447 -4.113818 7.623932 
1 1 1   29   17   25 o   17.892   3.9509   4.1497   1.1228   4.5773   2.0828   3.6495   2.4361   19.009   5.2885   16.775   5.8711 2.234360 7.901734 
1 1 1   29   17   26 o   11.496   3.8810  -1.1192   1.4455  -0.3625   4.3715  -1.4930   2.1596   13.644   6.3914   9.3482   4.4043 4.296195 7.761945 
1 1 1   29   18    0 o   36.219   2.0923   13.237   1.0646   11.032   1.9999   15.747   2.2764   32.994   3.0306   39.444   2.8855 -6.450329 4.184616 
1 1 1   29   18    1 o   27.500   2.7801   8.1176   0.9847   4.5926   1.8985   11.916   2.0459   20.705   4.6923   34.295   2.9828 -13.59060 5.560163 
1 1 1   29   18    2 o   30.042   2.4045   9.3281   0.9978   7.3451   2.0459   11.216   1.9476   26.808   3.8159   33.275   2.9266 -6.466902 4.808911 
1 1 1   29   18    3 o   43.095   1.8919   18.637   1.1440   22.303   2.5068   15.560   2.1043   46.965   2.6688   39.225   2.6823 7.739174 3.783818 
1 1 1   29   18    4 o   47.735   1.7091   22.774   1.1323   25.117   2.6204   20.991   1.9937   49.833   2.6292   45.636   2.1844 4.196400 3.418211 
1 1 1   29   18    5 o   30.878   2.6223   9.7103   1.1337   10.457   2.5190   9.0993   2.0613   31.902   3.9481   29.853   3.4524 2.049137 5.244662 
1 1 1   29   18    6 o   67.961   1.5390   46.364   1.4404   48.332   3.3638   44.891   2.5190   69.142   2.4326   66.780   1.8861 2.361465 3.078078 
1 1 1   29   18    7 o   38.511   2.0778   15.022   1.1231   18.063   2.4084   12.365   2.1043   42.167   2.8559   34.855   3.0187 7.311703 4.155502 
1 1 1   29   18    8 o   63.384   1.6173   40.631   1.4492   41.662   2.8877   39.592   2.9092   64.204   2.2488   62.565   2.3249 1.638512 3.234591 
1 1 1   29   18    9 o   35.559   2.4791   12.869   1.2323   16.076   2.7402   10.248   2.2395   39.556   3.4637   31.562   3.5477 7.993956 4.958183 
1 1 1   29   18   10 o   30.671   2.8313   9.8982   1.1933   8.6630   2.6173   10.933   2.1934   28.720   4.5566   32.622   3.3618 -3.902111 5.662592 
1 1 1   29   18   11 o   23.842   2.8815   6.1954   0.8807   5.2070   2.1166   6.8997   1.5084   21.712   4.9780   25.972   2.9038 -4.260605 5.762977 
1 1 1   29   18   12 o   24.874   2.9845   6.5610   1.0270   7.1885   2.1688   5.9965   1.9507   26.187   4.1411   23.562   4.2990 2.624413 5.969098 
1 1 1   29   18   13 o   31.136   2.9455   10.669   1.1411   8.5770   2.7740   12.131   1.9384   27.845   5.1748   34.427   2.8152 -6.582687 5.891006 
1 1 1   29   18   14 o   35.491   2.8878   13.359   1.3047   21.744   3.0136   6.9581   2.3009   45.839   3.2872   25.144   4.7489 20.69497 5.775592 
1 1 1   29   18   15 o   17.959   3.6787   3.6177   1.0127   2.7064   2.0920   4.4728   1.9630   15.967   5.4529   19.951   4.9394 -3.984301 7.357419 
1 1 1   29   18   16 o   27.425   3.0757   8.1496   1.0430   8.1592   2.7832   8.1439   1.6681   26.777   5.3863   28.074   2.9709 -1.296366 6.151350 
1 1 1   29   18   17 o   26.693   2.8475   7.7334   1.0322   6.0365   2.0091   9.5263   2.1228   23.300   4.4708   30.086   3.5278 -6.786020 5.695042 
1 1 1   29   18   18 o   24.453   4.0273   7.0923   1.3684   6.5894   2.8109   7.5694   2.6665   23.400   5.9825   25.507   5.3933 -2.106045 8.054662 
1 1 1   29   18   19 o   40.883   2.4961   17.645   1.4387   19.486   3.0597   16.011   2.7156   42.863   3.5692   38.903   3.4903 3.960220 4.992135 
1 1 1   29   18   20 o   22.693   3.7380   5.8880   1.2773   9.8949   2.8907   2.7156   2.2886   29.673   4.8710   15.713   5.6713 13.96012 7.475950 
1 1 1   29   18   21 o   28.606   2.9654   9.0503   1.1950   9.7966   2.3747   8.2944   2.4054   29.938   3.9660   27.274   4.4096 2.663616 5.930703 
1 1 1   29   18   22 o   29.192   3.4377   9.8724   1.3822   10.248   2.9522   9.5416   2.5989   29.301   5.2257   29.082   4.4682 0.2181129 6.875473 
1 1 1   29   18   23 o   33.571   2.4591   12.102   1.1547   9.8058   2.0920   14.930   2.5774   30.053   3.4806   37.088   3.4747 -7.034910 4.918115 
1 1 1   29   18   24 o   13.363   3.4134   1.7309   0.9239   0.0829   2.2026   2.9215   1.5913   11.142   4.9427   15.585   4.7091 -4.443018 6.826874 
1 1 1   29   18   25 o   13.283   4.2702   0.7832   1.3259   0.5407   5.3453   0.8632   1.7633   15.266   7.1263   11.301   4.7069 3.965494 8.540384 
1 1 1   29   18   26 o   21.121   4.8407   6.9876   1.9561   3.4591   5.1640   9.1392   3.1488   16.546   7.4430   25.695   6.1912 -9.149210 9.681368 
1 1 1   29   19    0 o   16.643   3.3372   2.8815   0.8797   1.4377   1.8278   4.2209   1.6957   13.404   5.0338   19.881   4.3826 -6.476876 6.674324 
1 1 1   29   19    1 o   16.851   3.4185   2.8967   0.9268   1.2718   1.8278   4.5681   1.8801   13.067   4.9985   20.634   4.6647 -7.567767 6.837032 
1 1 1   29   19    2 o   34.039   2.3473   11.702   1.1087   12.635   2.5528   10.985   1.9599   35.171   3.6292   32.908   2.9779 2.263145 4.694602 
1 1 1   29   19    3 o   28.308   2.7673   8.2584   1.0980   7.6708   2.3071   8.7921   2.0951   27.282   4.2281   29.333   3.5712 -2.050970 5.534499 
1 1 1   29   19    4 o   42.126   1.9865   18.317   1.1518   14.850   2.4330   21.433   2.1873   38.189   3.1855   46.063   2.3742 -7.874508 3.972974 
1 1 1   29   19    5 o   52.590   1.7175   28.394   1.2491   22.733   2.5774   33.718   2.4238   47.351   2.7216   57.830   2.0956 -10.47860 3.434931 
1 1 1   29   19    6 o   39.483   1.9047   15.831   1.0534   15.550   2.2733   16.073   1.9630   39.111   2.9062   39.854   2.4627 -0.7430038 3.809308 
1 1 1   29   19    7 f   16.028   3.7096   2.6188   0.9853   1.9354   1.9661   3.3055   1.9753   14.534   5.2554   17.522   5.2370 -2.988816 7.419271 
1 1 1   29   19    8 o   41.799   2.1403   18.081   1.2391   14.392   2.5283   21.627   2.4299   37.455   3.3750   46.142   2.6331 -8.687130 4.280651 
1 1 1   29   19    9 o   28.663   2.4759   8.2049   0.9288   9.6369   2.5098   7.3636   1.4746   30.431   4.1238   26.896   2.7413 3.535629 4.951776 
1 1 1   29   19   10 o   14.548   3.4913   1.6103   1.0131  -0.7526   2.1412   3.7325   1.9231   10.699   4.8036   18.396   5.0679 -7.696620 6.982693 
1 1 1   29   19   11 o   62.537   1.7143   39.827   1.5120   37.156   3.0597   42.437   2.9891   60.414   2.5323   64.660   2.3114 -4.246067 3.428523 
1 1 1   29   19   12 o   54.851   1.7515   30.334   1.3310   33.128   3.0904   28.219   2.3378   56.954   2.7131   52.749   2.2160 4.205502 3.503059 
1 1 1   29   19   13 o   20.122   3.9513   4.5937   1.1593   4.2424   2.6542   4.8660   2.0582   19.371   6.1273   20.873   4.9906 -1.502541 7.902511 
1 1 1   29   19   14 o   14.569   3.7178   1.9114   0.9887   0.8786   1.7480   3.2563   2.2764   11.904   4.7891   17.233   5.6880 -5.328612 7.435665 
1 1 1   29   19   15 f   49.445   1.7638   24.831   1.1941   26.164   2.8385   23.863   2.0613   50.434   2.8141   48.455   2.1270 1.978611 3.527524 
1 1 1   29   19   16 o   13.940   4.0919   0.5387   1.4329   2.3869   2.4699  -2.0152   3.4130   15.589   5.8521   12.291   5.7208 3.297587 8.183788 
1 1 1   29   19   17 o   32.825   2.3257   11.270   1.0785   11.852   2.2333   10.727   2.0859   33.628   3.3207   32.021   3.2571 1.606987 4.651362 
1 1 1   29   19   18 o   36.915   2.7639   14.549   1.4229   18.512   3.0966   11.179   2.6327   41.665   3.7161   32.165   4.0925 9.499489 5.527857 
1 1 1   29   19   19 o   31.889   2.5777   10.865   1.1524   11.836   2.2333   9.8304   2.3808   33.525   3.3308   30.252   3.9349 3.273033 5.155401 
1 1 1   29   19   20 o   10.709   3.5911  -2.3514   1.4310  -1.4531   2.4453  -3.6188   3.4499   10.396   4.8400   11.022   5.3063 -0.6257706 7.182111 
1 1 1   29   19   21 o   23.305   3.9698   6.6311   1.2945   8.0210   2.7863   5.4251   2.4177   25.657   5.5855   20.953   5.6427 4.703415 7.939611 
1 1 1   29   19   22 o   15.717   3.2901   2.5234   0.9508  -0.0952   1.8125   5.4129   1.9999   10.136   4.4917   21.297   4.8087 -11.16111 6.580156 
1 1 1   29   19   23 o   28.444   3.3039   9.3099   1.2280   9.6522   2.9921   9.0716   2.0828   28.022   5.5360   28.866   3.6078 -0.8441887 6.607793 
1 1 1   29   19   24 o   14.620   4.4910   1.8010   1.5370   1.4653   2.2979   2.4791   4.6418   13.064   5.4029   16.175   7.1753 -3.110504 8.982031 
1 1 1   29   19   25 o   14.939   4.5749   1.1807   1.9533  -2.8815   5.3268   3.5328   3.0843   13.426   6.4919   16.453   6.4479 -3.027161 9.149874 
1 1 1   29   20    0 o   18.091   3.3272   3.4381   0.8638   2.3747   1.5483   4.7800   1.9538   15.107   4.6614   21.075   4.7490 -5.968383 6.654467 
1 1 1   29   20    1 o   19.841   3.2444   4.2589   0.8959   3.5635   1.8586   4.9060   1.7295   18.190   4.9693   21.492   4.1725 -3.301840 6.488790 
1 1 1   29   20    2 o   23.352   3.5560   5.8989   1.1208   5.7969   2.5651   5.9781   1.9907   22.998   5.6174   23.707   4.3618 -0.7086468 7.112006 
1 1 1   29   20    3 o   45.587   1.8627   20.955   1.1954   22.893   2.5805   19.283   2.2272   47.524   2.7149   43.651   2.5512 3.872963 3.725498 
1 1 1   29   20    4 o   48.598   1.9356   23.659   1.2982   26.342   3.0659   21.688   2.2518   50.886   3.0125   46.310   2.4312 4.575947 3.871108 
1 1 1   29   20    5 o   43.516   1.7603   19.127   1.0527   19.489   2.4545   18.856   1.8432   43.804   2.8017   43.228   2.1320 0.5764084 3.520634 
1 1 1   29   20    6 o   20.458   3.1956   4.5140   0.8925   4.6264   1.9661   4.4206   1.6343   20.609   4.8460   20.308   4.1671 0.3007851 6.391271 
1 1 1   29   20    7 o   33.296   2.1501   11.161   0.9546   12.153   2.4361   10.522   1.5698   34.373   3.5436   32.220   2.4361 2.152748 4.300212 
1 1 1   29   20    8 o   39.934   2.1346   16.706   1.1216   14.239   2.6972   18.463   1.9200   37.156   3.6296   42.712   2.2476 -5.556416 4.269186 
1 1 1   29   20    9 o   37.907   2.2587   14.728   1.1951   15.010   2.6481   14.497   2.1780   38.147   3.4708   37.666   2.8913 0.4814796 4.517306 
1 1 1   29   20   10 o   67.422   1.6945   46.209   1.6134   45.410   3.3055   46.971   3.1519   66.818   2.4735   68.026   2.3167 -1.208786 3.388968 
1 1 1   29   20   11 o   36.540   2.5581   14.049   1.2870   11.925   2.7679   15.895   2.4054   33.733   4.1026   39.347   3.0566 -5.614132 5.116112 
1 1 1   29   20   12 o   21.617   3.9182   5.2427   1.1890   6.0119   2.6880   4.6326   2.1320   22.921   5.8445   20.312   5.2203 2.609301 7.836423 
1 1 1   29   20   13 o   22.081   3.3166   5.3718   1.0040   6.6263   2.1504   4.2731   1.8831   24.598   4.5418   19.565   4.8343 5.032667 6.633148 
1 1 1   29   20   14 o   76.795   1.7095   59.880   1.8139   62.681   4.1963   57.747   3.1949   78.189   2.6834   75.400   2.1186 2.789345 3.418981 
1 1 1   29   20   15 o   22.842   3.4188   5.9876   1.0516   4.5128   2.4822   7.0717   1.8248   19.699   5.8672   25.985   3.5112 -6.285938 6.837605 
1 1 1   29   20   16 o   16.520   4.0138   2.5994   1.2986   4.5158   2.2026  -0.1536   3.1642   19.701   5.4221   13.338   5.9197 6.362909 8.027551 
1 1 1   29   20   17 o   17.842   4.1219   3.6938   1.2109   3.1212   2.5989   4.1933   2.2671   16.810   6.0458   18.874   5.6044 -2.063705 8.243894 
1 1 1   29   20   18 o   13.983   4.2426   0.5584   1.5354   1.7756   2.5651  -1.2564   3.8246   14.541   5.8216   13.425   6.1733 1.115659 8.485284 
1 1 1   29   20   19 o   19.866   3.3215   4.2839   1.1796  -0.0707   2.3777   8.5709   2.3409   11.693   5.1678   28.040   4.1742 -16.34676 6.643060 
1 1 1   29   20   20 o   34.709   2.7456   13.133   1.3405   14.902   2.7310   11.428   2.6327   37.156   3.6750   32.263   4.0801 4.893360 5.491195 
1 1 1   29   20   21 o   18.075   4.3429   3.5167   1.6193   6.6877   2.8877  -0.5315   3.6864   22.804   6.1785   13.347   6.1050 9.456957 8.685879 
1 1 1   29   20   22 o   35.333   2.3375   13.415   1.1163   13.753   2.6972   13.176   1.9046   35.277   3.8229   35.388   2.6911 -0.1112022 4.675094 
1 1 1   29   20   23 f   32.048   3.0954   11.840   1.3210   15.661   2.7556   8.3220   2.5375   37.789   3.6460   26.307   5.0033 11.48224 6.190801 
1 1 1   29   20   24 o   16.353   4.3880   3.4046   1.3866   3.6250   3.0935   3.2256   2.5129   16.698   6.4751   16.008   5.9238 0.6896820 8.776046 
1 1 1   29   20   25 o   20.115   5.1707   6.3680   1.8669   6.8874   5.1241   6.0703   2.9368   19.679   8.0947   20.551   6.4359 -0.8719883 10.34138 
1 1 1   29   21    0 o   28.861   2.7102   8.9122   1.0176   6.9888   2.2671   10.479   1.8463   25.593   4.5962   32.129   2.8732 -6.536430 5.420388 
1 1 1   29   21    1 o   15.954   3.8392   2.4656   1.0134   3.3116   2.4115   1.8524   1.7480   17.842   5.8545   14.067   4.9683 3.774992 7.678436 
1 1 1   29   21    2 o   22.447   3.2798   4.9435   1.0311   9.7782   2.7003   1.9569   1.6681   30.711   4.3964   14.183   4.8683 16.52763 6.559618 
1 1 1   29   21    3 o   84.410   1.7678   71.885   2.1040   79.325   4.4698   65.268   3.9752   88.513   2.5249   80.307   2.4750 8.205528 3.535636 
1 1 1   29   21    4 o   29.410   2.6498   8.9616   1.0483   8.5340   2.5098   9.2682   1.8002   28.652   4.3799   30.168   2.9836 -1.516430 5.299576 
1 1 1   29   21    5 f   53.645   1.7073   28.702   1.2773   34.883   2.9307   23.928   2.2641   58.661   2.4980   48.628   2.3280 10.03344 3.414563 
1 1 1   29   21    6 o   55.531   1.8059   31.115   1.4043   33.608   3.1212   29.076   2.5528   57.487   2.7146   53.574   2.3825 3.913078 3.611875 
1 1 1   29   21    7 o   36.183   2.2069   13.305   1.0787   13.944   2.6450   12.866   1.8217   36.776   3.5961   35.590   2.5593 1.185493 4.413820 
1 1 1   29   21    8 o   58.689   1.7000   34.930   1.4081   35.881   2.9460   34.059   2.6972   59.426   2.4788   57.952   2.3271 1.473896 3.399951 
1 1 1   29   21    9 o   31.819   2.4506   10.444   1.0990   9.1853   2.1012   11.824   2.3040   29.794   3.5263   33.843   3.4040 -4.048697 4.901177 
1 1 1   29   21   10 o   14.307   3.7394   1.8568   1.0037   1.6527   1.9907   2.0644   2.0244   13.884   5.2439   14.731   5.3322 -0.8468904 7.478737 
1 1 1   29   21   11 o   39.429   2.3833   16.595   1.2612   12.297   2.7218   20.306   2.3501   34.261   3.9721   44.597   2.6348 -10.33615 4.766526 
1 1 1   29   21   12 o   35.206   2.2253   12.701   1.1008   14.703   2.4084   11.016   2.0275   37.727   3.1919   32.686   3.1015 5.041241 4.450621 
1 1 1   29   21   13 o   22.691   3.1105   5.5161   0.9735   7.0687   2.1688   4.2516   1.7664   25.815   4.2007   19.566   4.5885 6.249058 6.220960 
1 1 1   29   21   14 o   18.812   3.8093   3.6658   1.1517   7.0502   2.7156   1.1735   1.9999   24.737   5.6160   12.887   5.1481 11.85018 7.618563 
1 1 1   29   21   15 o   20.456   3.4451   4.7826   0.9839   4.1595   2.1105   5.3268   1.8432   18.984   5.3372   21.928   4.3577 -2.943857 6.890200 
1 1 1   29   21   16 o   13.947   3.7595   1.3671   1.1345  -0.5253   2.3716   3.1027   2.1750   11.287   5.0618   16.608   5.5599 -5.320305 7.518969 
1 1 1   29   21   17 o   21.852   3.7636   5.5166   1.1216   6.3529   2.6972   4.9213   1.9200   22.959   5.8547   20.745   4.7308 2.213821 7.527155 
1 1 1   29   21   18 o   20.200   3.8107   4.5204   1.2746   8.5893   2.7894   1.0967   2.3470   27.199   5.3174   13.201   5.4600 13.99807 7.621405 
1 1 1   29   21   19 o   20.202   4.0745   5.0174   1.2238   5.3207   2.4054   4.7032   2.4914   20.885   5.6302   19.519   5.8912 1.365688 8.148950 
1 1 1   29   21   20 o   19.071   4.2911   4.4827   1.3243   6.2484   2.9061   3.0044   2.4330   22.034   6.2850   16.109   5.8442 5.924999 8.582287 
1 1 1   29   21   21 o   20.098   3.4916   4.8082   0.9733   5.6555   2.2211   4.1472   1.7326   21.504   5.2114   18.692   4.6483 2.811537 6.983224 
1 1 1   29   21   22 o   28.611   3.4198   9.3620   1.3308   12.248   3.1334   7.2315   2.3132   32.513   4.8188   24.709   4.8538 7.803677 6.839607 
1 1 1   29   21   23 o   53.947   2.0085   31.000   1.5267   33.515   3.0290   28.444   3.0781   56.325   2.6889   51.570   2.9844 4.755039 4.017059 
1 1 1   29   21   24 o   19.909   4.7908   5.5765   1.9185   1.7111   5.0104   7.9749   3.1089   15.728   7.1676   24.089   6.3588 -8.361491 9.581686 
1 1 1   29   22    0 o   35.246   2.1329   12.669   1.0561   12.211   2.2303   13.081   2.0060   34.597   3.2232   35.896   2.7942 -1.298794 4.265784 
1 1 1   29   22    1 o   19.502   3.4309   4.2087   0.9651   2.8293   2.1688   5.3146   1.7388   16.626   5.5521   22.377   4.0323 -5.750536 6.861862 
1 1 1   29   22    2 o   61.128   1.6373   37.677   1.3810   38.597   3.1887   36.975   2.4361   61.702   2.5840   60.554   2.0115 1.148026 3.274595 
1 1 1   29   22    3 o   21.863   3.4291   5.1261   0.9998   5.6433   2.4422   4.7677   1.6927   22.613   5.4551   21.113   4.1566 1.499447 6.858226 
1 1 1   29   22    4 o   38.777   2.1124   15.285   1.1512   18.076   2.4576   12.826   2.1658   42.113   2.9179   35.441   3.0554 6.671341 4.224890 
1 1 1   29   22    5 o   33.158   2.3159   11.359   1.0559   15.231   2.2333   7.8858   2.0029   38.653   2.8890   27.662   3.6203 10.99037 4.631749 
1 1 1   29   22    6 o   55.878   1.6333   31.397   1.2776   34.563   2.8539   28.831   2.3132   58.366   2.4448   53.389   2.1664 4.976875 3.266525 
1 1 1   29   22    7 o   14.887   3.7994   2.0262   1.0501   1.1766   2.3501   2.7126   1.8985   13.764   5.5464   16.010   5.1941 -2.246766 7.598788 
1 1 1   29   22    8 o   85.502   1.5908   74.054   1.9205   76.831   4.0090   71.501   3.6864   87.010   2.3037   83.994   2.1944 3.015343 3.181627 
1 1 1   29   22    9 o   13.985   3.6924   1.7007   0.9891   1.2503   1.9599   2.1596   1.9968   13.087   5.1375   14.883   5.3047 -1.796146 7.384715 
1 1 1   29   22   10 o   55.144   1.7952   31.036   1.3955   29.973   2.8846   32.032   2.7034   54.176   2.6623   56.111   2.4089 -1.935009 3.590341 
1 1 1   29   22   11 o   54.171   1.7955   29.980   1.3363   29.734   3.0874   30.167   2.3562   53.824   2.8680   54.518   2.1610 -0.6940422 3.590983 
1 1 1   29   22   12 f   41.204   1.9580   17.474   1.1352   18.730   2.2149   16.153   2.3286   42.794   2.5878   39.614   2.9391 3.180794 3.916029 
1 1 1   29   22   13 o   21.757   3.6161   5.3799   1.1400   3.6772   2.4146   6.9028   2.1596   18.059   5.8576   25.455   4.2420 -7.395935 7.232285 
1 1 1   29   22   14 o   33.302   2.8401   12.017   1.2881   9.9502   2.8109   13.766   2.3777   30.270   4.6431   36.334   3.2720 -6.064957 5.680159 
1 1 1   29   22   15 o   41.269   2.1174   17.517   1.2221   21.774   2.7126   14.027   2.2241   45.805   2.9610   36.733   3.0274 9.071629 4.234709 
1 1 1   29   22   16 o   42.949   2.3053   18.938   1.3682   23.436   3.2747   15.710   2.3501   47.090   3.4771   38.808   3.0278 8.282288 4.610631 
1 1 1   29   22   17 o   33.330   2.4842   11.761   1.1702   11.929   2.3071   11.588   2.3747   33.614   3.4317   33.046   3.5929 0.5676880 4.968492 
1 1 1   29   22   18 o   11.059   3.7323  -2.5169   1.4582  -3.4253   2.3869  -1.0906   3.7478   8.8306   4.2877   13.287   6.1103 -4.456544 7.464548 
1 1 1   29   22   19 o   17.450   4.1374   3.6953   1.2111   4.0520   2.3194   3.3055   2.5344   18.177   5.7248   16.724   5.9747 1.453432 8.274714 
1 1 1   29   22   20 o   30.951   3.2507   10.847   1.3721   13.775   3.0136   8.3988   2.5190   35.129   4.2894   26.773   4.8856 8.355566 6.501393 
1 1 1   29   22   21 o   12.526   3.7343   1.0702   1.0711   1.3885   2.7433   0.8663   1.7572   13.656   5.7882   11.397   4.7198 2.258256 7.468602 
1 1 1   29   22   22 o   34.979   2.8530   13.714   1.3901   16.650   2.8477   10.915   2.7156   38.984   3.6525   30.973   4.3838 8.010273 5.706022 
1 1 1   29   22   23 o   26.278   3.6704   8.3924   1.3332   10.995   2.9583   6.2577   2.4269   30.432   4.8606   22.125   5.5010 8.306580 7.340741 
1 1 1   29   22   24 o   16.798   4.3507   3.2476   1.5627  -0.5499   5.0442   4.9521   2.2641   14.194   6.7002   19.401   5.5517 -5.207568 8.701409 
1 1 1   29   23    0 o   30.938   2.3907   9.8834   1.0106   9.2559   2.3194   10.368   1.7910   29.945   3.8726   31.931   2.8044 -1.985550 4.781446 
1 1 1   29   23    1 o   42.326   1.8579   18.182   1.1107   19.609   2.2733   16.819   2.1719   43.959   2.5857   40.693   2.6687 3.265770 3.715850 
1 1 1   29   23    2 f   17.328   3.4393   3.2153   0.9569   1.3732   2.1565   4.6848   1.7203   13.784   5.3938   20.871   4.2687 -7.086717 6.878533 
1 1 1   29   23    3 o   43.840   1.8714   19.361   1.1357   20.985   2.6388   18.134   1.9937   45.367   2.9084   42.313   2.3559 3.053860 3.742867 
1 1 1   29   23    4 o   67.123   1.5977   45.554   1.5117   46.688   3.1949   44.535   2.8692   67.882   2.3533   66.365   2.1617 1.516342 3.195444 
1 1 1   29   23    5 o   25.065   2.8054   6.6490   0.9502   6.3099   2.0951   6.9304   1.7388   24.170   4.5020   25.961   3.3488 -1.790644 5.610900 
1 1 1   29   23    6 f   58.792   1.6273   34.484   1.3166   39.512   3.1580   30.889   2.2579   62.318   2.5338   55.266   2.0428 7.052338 3.254690 
1 1 1   29   23    7 o   15.984   3.9197   2.4155   1.1110   4.0212   2.4668   1.0998   2.0214   19.009   5.8876   12.960   5.1762 6.048726 7.839379 
1 1 1   29   23    8 o   12.193   3.5543   0.6890   0.9892   0.7158   2.0337   0.6636   1.9261   12.359   5.0942   12.028   4.9578 0.3306007 7.108516 
1 1 1   29   23    9 o   36.128   2.3391   13.200   1.1726   16.887   2.7525   10.463   2.0429   40.397   3.4069   31.860   3.2060 8.536947 4.678183 
1 1 1   29   23   10 o   20.758   3.6445   4.8992   1.0662   4.0182   2.4422   5.5818   1.8924   18.880   5.8603   22.637   4.3343 -3.757050 7.288984 
1 1 1   29   23   11 o   39.172   2.1142   15.871   1.1637   14.371   2.3808   17.305   2.2764   37.273   3.1937   41.071   2.7713 -3.797035 4.228426 
1 1 1   29   23   12 o   29.406   2.6295   9.1177   1.0849   8.0640   2.2057   10.138   2.1350   27.620   3.9929   31.192   3.4224 -3.572468 5.258923 
1 1 1   29   23   13 o   20.234   4.0072   4.6569   1.2081   6.5311   2.7034   3.1427   2.1842   23.649   5.7608   16.820   5.5717 6.829565 8.014360 
1 1 1   29   23   14 o   32.696   2.2208   11.402   0.9454   9.8642   2.3224   12.457   1.5944   30.481   3.8096   34.910   2.2836 -4.428274 4.441564 
1 1 1   29   23   15 o   32.232   2.5720   10.713   1.0762   12.396   2.9276   9.7352   1.7019   33.795   4.3314   30.669   2.7746 3.125988 5.143915 
1 1 1   29   23   16 o   17.554   3.5975   3.4627   0.9391   4.8660   2.1965   2.4146   1.6404   20.336   5.3342   14.772   4.8286 5.564494 7.195098 
1 1 1   29   23   17 o   31.065   3.3547   11.484   1.2606   7.7752   3.0106   14.156   2.1688   25.287   6.0293   36.843   2.9434 -11.55589 6.709350 
1 1 1   29   23   18 o   33.185   2.5878   11.920   1.1937   11.056   2.5805   12.663   2.2211   31.789   4.0588   34.581   3.2114 -2.792109 5.175613 
1 1 1   29   23   19 o   13.151   4.0685   0.4321   1.4197   1.2841   2.2764  -0.9800   3.7724   13.110   5.3943   13.193   6.0919 -0.8364201E-01 8.136936 
1 1 1   29   23   20 o   17.500   3.5952   3.4626   1.1009   0.6943   2.0982   6.5188   2.3163   11.814   5.0368   23.185   5.1315 -11.37115 7.190416 
1 1 1   29   23   21 o   49.779   2.0739   26.090   1.3464   26.862   3.5021   25.608   2.1873   49.768   3.5184   49.791   2.1964 -0.2349472E-01 4.147728 
1 1 1   29   23   22 o   23.941   3.5877   7.1190   1.2148   9.7444   2.4576   4.5527   2.4023   29.271   4.1980   18.610   5.8193 10.66081 7.175483 
1 1 1   29   23   23 o   21.167   5.2830   6.5111   1.7320   10.107   5.4282   4.8261   2.5436   23.406   8.6975   18.929   5.9994 4.476721 10.56591 
1 1 1   29   24    0 o   28.934   2.4902   8.6149   1.0184   8.2698   2.0337   8.9610   2.0398   28.338   3.5882   29.530   3.4538 -1.191938 4.980364 
1 1 1   29   24    1 o   40.742   1.9257   16.959   1.0957   16.039   2.3593   17.756   2.0459   39.638   2.9760   41.845   2.4447 -2.206928 3.851362 
1 1 1   29   24    2 o   72.269   1.5522   52.290   1.5369   56.620   3.6803   49.186   2.6388   74.703   2.4632   69.834   1.8894 4.869865 3.104404 
1 1 1   29   24    3 o   14.652   3.9508   1.7827   1.1330   1.6773   2.4422   1.8739   2.1135   14.743   5.7459   14.561   5.4239 0.1819658 7.901503 
1 1 1   29   24    4 o   41.932   1.9284   17.803   1.1243   19.154   2.5682   16.752   1.9999   43.262   2.9682   40.603   2.4627 2.658932 3.856826 
1 1 1   29   24    5 o   25.520   2.8137   6.7518   0.9770   8.7982   2.2610   5.1947   1.7203   29.057   3.8906   21.983   4.0659 7.073870 5.627455 
1 1 1   29   24    6 o   15.913   3.9892   2.2919   1.0738   4.1687   2.8324   1.1459   1.7295   19.396   6.3448   12.431   4.8372 6.965417 7.978421 
1 1 1   29   24    7 o   62.106   1.6703   39.310   1.4358   38.133   3.2225   40.255   2.5897   61.145   2.6351   63.067   2.0531 -1.921444 3.340552 
1 1 1   29   24    8 o   14.013   3.6767   1.7797   0.9680   1.8862   2.0060   1.6804   1.8708   14.318   5.2938   13.709   5.1037 0.6084137 7.353397 
1 1 1   29   24    9 o   25.934   3.2654   7.1502   1.1332   8.2852   2.7464   6.3529   1.9292   27.262   5.2234   24.607   3.9201 2.655033 6.530748 
1 1 1   29   24   10 o   13.172   3.7963   0.7446   1.1480   2.2241   2.4791  -0.5315   2.1381   15.491   5.8517   10.852   4.8379 4.639485 7.592612 
1 1 1   29   24   11 o   21.313   3.4281   5.1335   1.0284   3.8369   2.2979   6.1839   1.8616   18.386   5.6799   24.240   3.8401 -5.853565 6.856161 
1 1 1   29   24   12 o   53.870   1.8341   29.666   1.3460   30.450   3.2133   29.101   2.3163   54.275   2.9602   53.465   2.1662 0.8093567 3.668126 
1 1 1   29   24   13 o   13.358   4.1380   0.1354   1.4799   0.8110   2.5467  -0.8018   3.5328   13.290   5.6022   13.427   6.0916 -0.1378107 8.275997 
1 1 1   29   24   14 o   15.806   3.9004   2.6984   1.0806   3.2133   2.1627   2.1842   2.1596   16.825   5.5442   14.788   5.4878 2.037274 7.800881 
1 1 1   29   24   15 o   19.534   4.1079   4.4765   1.2601   6.4143   2.7126   2.7955   2.3531   23.065   5.8652   16.003   5.7531 7.062059 8.215831 
1 1 1   29   24   16 o   55.818   1.9164   32.221   1.4981   32.600   3.2655   31.900   2.7679   55.971   2.9171   55.665   2.4862 0.3065567 3.832870 
1 1 1   29   24   17 o   17.764   4.1845   3.7682   1.2253   3.4775   2.9215   3.9782   2.1105   17.286   6.3892   18.241   5.4054 -0.9553280 8.368970 
1 1 1   29   24   18 o   32.225   2.3110   10.838   1.0312   13.077   2.4422   9.2006   1.7848   34.911   3.4978   29.539   3.0212 5.372112 4.621920 
1 1 1   29   24   19 o   13.717   4.0400   1.3712   1.2885   2.3654   2.8662   0.5591   2.3409   15.275   6.1377   12.159   5.2550 3.115664 8.080050 
1 1 1   29   24   20 o   19.214   3.9654   4.6943   1.1466   5.0504   2.2917   4.3377   2.2948   19.983   5.5434   18.444   5.6716 1.538502 7.930752 
1 1 1   29   24   21 o   14.889   4.0184   2.4528   1.1509   2.2610   2.9676   2.5743   1.8801   14.990   6.1621   14.787   5.1594 0.2029028 8.036843 
1 1 1   29   24   22 o   13.352   3.8488   1.1413   1.2463  -0.9677   2.4607   3.3055   2.5252   10.552   4.8905   16.151   5.9445 -5.599472 7.697674 
1 1 1   29   24   23 o   27.192   4.2873   11.439   1.8964   3.7571   5.2255   15.815   2.9768   17.078   7.5899   37.307   3.9896 -20.22880 8.574551 
1 1 1   29   25    0 o   22.188   3.1984   5.0256   0.9812   8.7644   2.4484   2.5252   1.6374   28.962   4.2269   15.414   4.8012 13.54782 6.396763 
1 1 1   29   25    1 o   10.972   3.1826   0.5272   0.7864   0.2611   1.7541   0.7434   1.4254   10.985   4.6409   10.960   4.3563 0.2455330E-01 6.365123 
1 1 1   29   25    2 o   12.638   3.9392  -0.5114   1.3848  -1.4623   2.6327   0.5437   2.9215   11.262   5.1547   14.014   5.9580 -2.751536 7.878365 
1 1 1   29   25    3 o   40.503   1.9077   16.876   1.0570   15.722   2.4146   17.775   1.8801   39.138   3.0847   41.868   2.2452 -2.729973 3.815304 
1 1 1   29   25    4 o   20.621   3.3032   4.6673   0.9303   4.6418   2.0890   4.6879   1.6773   20.420   5.1198   20.821   4.1751 -0.4005661 6.606381 
1 1 1   29   25    5 o   27.504   2.6020   7.7521   0.9931   10.325   2.2487   5.7170   1.7787   31.570   3.5614   23.437   3.7946 8.133356 5.204099 
1 1 1   29   25    6 o   47.827   1.7894   22.580   1.1571   27.799   2.9553   19.221   1.9016   52.115   2.8353   43.540   2.1837 8.575203 3.578802 
1 1 1   29   25    7 o   12.249   3.7224   0.1723   1.1650   0.5622   2.3378  -0.2150   2.3224   12.762   5.3731   11.736   5.1531 1.025702 7.444777 
1 1 1   29   25    8 o   23.841   3.1868   6.4326   0.9994   4.5128   2.2610   7.9534   1.7910   19.943   5.4955   27.738   3.2284 -7.794796 6.373637 
1 1 1   29   25    9 o   17.491   3.7140   3.3707   0.9681   3.8093   2.3071   3.0536   1.6681   18.377   5.6941   16.604   4.7699 1.772758 7.427973 
1 1 1   29   25   10 o   26.412   3.1776   7.4012   1.1416   9.0501   2.7279   6.2147   1.9630   28.960   4.7098   23.864   4.2669 5.095974 6.355170 
1 1 1   29   25   11 o   39.310   1.8709   15.500   0.9833   17.867   2.5344   13.999   1.6067   41.536   3.0509   37.084   2.1662 4.451817 3.741721 
1 1 1   29   25   12 o   23.352   3.3259   5.8045   1.0636   9.4556   2.6388   3.3393   1.7818   29.548   4.4654   17.157   4.9301 12.39024 6.651733 
1 1 1   29   25   13 o   24.865   3.2317   6.9314   1.0959   5.2070   2.1873   8.6630   2.1965   21.212   5.1909   28.518   3.8510 -7.305956 6.463394 
1 1 1   29   25   14 o   11.855   3.8407  -1.0626   1.4314  -1.0506   2.5283  -1.0783   3.2993   11.071   5.0608   12.638   5.7787 -1.566531 7.681427 
1 1 1   29   25   15 o   58.110   1.8506   34.664   1.4786   36.354   3.4683   33.408   2.5774   59.104   2.9341   57.116   2.2563 1.987175 3.701291 
1 1 1   29   25   16 o   10.697   3.2541  -0.0792   0.9225  -1.2503   1.7603   1.2104   1.9384   8.8118   4.1041   12.582   5.0510 -3.770287 6.508121 
1 1 1   29   25   17 o   16.331   3.6156   2.5914   1.1825  -0.9492   2.6696   5.4067   2.1228   11.306   5.1814   21.357   5.0441 -10.05089 7.231188 
1 1 1   29   25   18 o   27.683   3.2594   8.6808   1.1885   9.1822   2.8785   8.3282   2.0244   27.630   5.4015   27.736   3.6495 -0.1056156 6.518809 
1 1 1   29   25   19 o   31.435   2.8401   11.042   1.1582   10.777   2.9553   11.213   1.9046   30.364   4.8664   32.505   2.9297 -2.141766 5.680273 
1 1 1   29   25   20 o   33.292   3.0862   12.491   1.3903   12.657   3.3178   12.371   2.3931   32.829   5.0531   33.754   3.5449 -0.9247894 6.172493 
1 1 1   29   25   21 o   36.825   2.6474   15.105   1.3667   13.901   2.8385   16.223   2.6358   35.101   4.0434   38.550   3.4187 -3.448799 5.294898 
1 1 1   29   25   22 o   29.454   4.4810   10.749   1.6653   17.581   4.8230   7.1455   2.5436   35.229   7.0943   23.678   5.4761 11.55161 8.961995 
1 1 1   29   26    0 o   32.473   2.4347   10.929   1.0703   10.660   2.5467   11.124   1.8463   31.951   3.9853   32.995   2.7978 -1.043915 4.869359 
1 1 1   29   26    1 f   55.667   1.6051   31.056   1.2472   35.893   2.8447   27.279   2.2211   59.436   2.3931   51.898   2.1398 7.538162 3.210245 
1 1 1   29   26    2 o   33.447   2.1971   10.823   0.9830   17.114   2.5958   6.9888   1.5821   40.792   3.1818   26.101   3.0307 14.69105 4.394164 
1 1 1   29   26    3 o   19.972   3.6571   4.4299   0.9992   4.1349   2.6266   4.6111   1.6128   19.259   6.0956   20.686   4.0425 -1.427349 7.314250 
1 1 1   29   26    4 o   29.131   2.4272   8.6504   0.9868   10.743   2.2456   7.0103   1.7603   32.213   3.4856   26.049   3.3788 6.164169 4.854422 
1 1 1   29   26    5 o   24.001   2.7560   6.2751   0.8729   8.9733   1.8094   3.7601   1.6865   29.540   3.0627   18.463   4.5829 11.07673 5.512066 
1 1 1   29   26    6 o   12.264   3.6986   0.1414   1.1082   1.5022   2.6327  -0.8479   1.9139   14.637   5.8821   9.8909   4.4856 4.746181 7.397247 
1 1 1   29   26    7 o   50.478   1.7528   26.004   1.2232   25.906   2.7802   26.081   2.1842   50.270   2.7652   50.685   2.1547 -0.4142113 3.505569 
1 1 1   29   26    8 o   39.966   1.9733   16.259   1.0980   17.818   2.5068   15.044   1.9538   41.569   3.0152   38.363   2.5465 3.206448 3.946606 
1 1 1   29   26    9 o   16.839   3.8120   2.7876   1.0684   5.3668   2.5774   0.9615   1.8248   21.491   5.8434   12.186   4.8970 9.305679 7.624063 
1 1 1   29   26   10 o   17.497   3.5926   3.1775   1.0655   5.8706   2.2610   0.7772   2.0152   22.739   5.0982   12.254   5.0633 10.48550 7.185296 
1 1 1   29   26   11 o   12.314   3.1083   1.2011   0.7669  -0.2734   1.7725   2.3255   1.3517   10.092   4.4610   14.537   4.3296 -4.444368 6.216584 
1 1 1   29   26   12 o   30.433   2.8363   9.6308   1.0809   11.010   3.1027   8.8934   1.6589   31.554   4.9165   29.313   2.8296 2.241316 5.672670 
1 1 1   29   26   13 o   23.592   3.2346   6.4377   1.0371   4.0458   2.1473   8.6722   2.0060   18.558   5.4383   28.627   3.5037 -10.06906 6.469229 
1 1 1   29   26   14 o   17.712   4.0747   3.5761   1.1833   4.9244   2.5866   2.4392   2.1811   20.202   5.9838   15.223   5.5323 4.978997 8.149335 
1 1 1   29   26   15 o   29.867   2.7766   9.6202   1.1727   9.6706   2.3347   9.5693   2.3562   29.963   3.8960   29.772   3.9572 0.1911774 5.553204 
1 1 1   29   26   16 o   19.563   4.0590   4.6281   1.1576   5.3238   2.8539   4.1533   1.9476   20.435   6.3333   18.691   5.0786 1.743607 8.118068 
1 1 1   29   26   17 o   28.138   2.6528   8.5534   0.9755   8.7583   2.5129   8.4234   1.5944   27.926   4.4992   28.350   2.8119 -0.4236355 5.305610 
1 1 1   29   26   18 o   30.320   3.2373   10.734   1.2685   9.2774   2.9307   11.846   2.2364   27.477   5.5272   33.163   3.3718 -5.685902 6.474545 
1 1 1   29   26   19 o   12.702   3.5972   0.9116   1.0555  -0.8571   1.9569   2.9829   2.2917   9.6149   4.4189   15.790   5.6774 -6.174726 7.194431 
1 1 1   29   26   20 o   14.506   3.5405   2.2002   1.0130   0.1290   2.4637   3.6465   1.7203   11.693   5.2036   17.320   4.8023 -5.626429 7.080954 
1 1 1   29   26   21 o   12.406   4.0041  -0.0244   1.4082   0.6359   2.0521  -1.4684   4.4882   11.494   4.9432   13.318   6.3006 -1.823789 8.008290 
1 1 1   29   26   22 o   13.188   4.4272   0.1674   1.4688   3.7601   5.6033  -1.1090   1.9907   17.101   7.7195   9.2755   4.3372 7.825653 8.854476 
1 1 1   29   27    0 o   21.867   3.1458   5.1665   0.9240   5.5972   2.1258   4.8353   1.6343   22.529   4.8566   21.205   3.9998 1.323664 6.291669 
1 1 1   29   27    1 o   35.611   1.9637   13.065   0.9575   12.211   2.1842   13.732   1.7050   34.449   3.1702   36.773   2.3182 -2.323601 3.927354 
1 1 1   29   27    2 o   19.656   3.1670   4.2647   0.8809   3.0996   1.9323   5.2408   1.6189   16.845   5.2095   22.467   3.6029 -5.622704 6.333976 
1 1 1   29   27    3 o   39.982   2.1063   16.222   1.1753   18.678   2.6819   14.306   2.0920   42.581   3.1491   37.382   2.7982 5.199532 4.212668 
1 1 1   29   27    4 o   26.846   2.6948   7.4232   1.0010   8.5463   2.3593   6.5956   1.7388   28.477   4.1424   25.216   3.4478 3.261419 5.389506 
1 1 1   29   27    5 o   31.100   2.1910   9.8343   0.9514   12.104   2.1627   8.0517   1.6988   34.241   3.1581   27.960   3.0379 6.280714 4.382071 
1 1 1   29   27    6 o   38.958   2.0508   15.832   1.0864   14.021   2.4668   17.258   1.9415   36.756   3.3557   41.161   2.3584 -4.404926 4.101544 
1 1 1   29   27    7 o   48.031   1.9341   23.887   1.2747   21.980   2.8723   25.408   2.2917   46.110   3.1146   49.951   2.2940 -3.840775 3.868216 
1 1 1   29   27    8 o   16.063   3.5689   2.7703   0.9439   1.6558   1.8893   3.8830   1.8862   13.580   5.1142   18.547   4.9793 -4.966690 7.137807 
1 1 1   29   27    9 o   14.367   3.5374   1.6034   1.0452  -1.0383   2.5283   3.4652   1.7818   11.216   5.1060   17.518   4.8971 -6.302330 7.074828 
1 1 1   29   27   10 o   24.624   3.2736   6.9035   1.0822   5.0104   2.3132   8.5678   2.0337   20.727   5.4914   28.521   3.5652 -7.793764 6.547174 
1 1 1   29   27   11 o   12.560   3.5356   0.2861   1.1083  -2.6511   2.5989   2.4699   1.9323   9.9702   4.7525   15.151   5.2359 -5.180500 7.071151 
1 1 1   29   27   12 f   27.613   3.1538   8.4718   1.1274   8.1592   2.7371   8.6907   1.9169   26.492   5.3533   28.733   3.3357 -2.241112 6.307537 
1 1 1   29   27   13 o   22.498   3.4248   5.8186   1.0523   4.9521   2.4207   6.4850   1.8616   20.353   5.7141   24.644   3.7771 -4.290846 6.849656 
1 1 1   29   27   14 o   12.772   3.7841   0.8357   1.1570   0.3103   2.5129   1.2841   2.1443   12.444   5.4122   13.100   5.2901 -0.6564808 7.568168 
1 1 1   29   27   15 o   19.648   3.8477   4.6449   1.1359   6.1102   2.3562   3.2809   2.1934   22.624   5.2956   16.672   5.5834 5.951542 7.695303 
1 1 1   29   27   16 o   18.372   3.4352   4.0185   1.0327   1.4100   2.7034   5.6310   1.6712   13.916   5.8141   22.828   3.6603 -8.912183 6.870340 
1 1 1   29   27   17 o   26.751   3.2112   8.3584   1.1424   10.067   2.1658   6.4512   2.4177   30.505   3.5499   22.997   5.3521 7.507713 6.422334 
1 1 1   29   27   18 o   10.671   3.5397  -1.5879   1.3573  -2.0521   2.8447  -1.1643   2.5958   10.578   5.0101   10.763   5.0016 -0.1843758 7.079343 
1 1 1   29   27   19 o   20.284   4.0991   5.2872   1.2331   5.4436   2.5651   5.1425   2.3747   20.478   5.9256   20.090   5.6656 0.3873749 8.198278 
1 1 1   29   27   20 o   25.177   3.9282   7.9826   1.3265   8.6477   3.1611   7.5018   2.2856   25.331   6.2661   25.024   4.7389 0.3066483 7.856304 
1 1 1   29   27   21 o   19.343   5.2229   5.2566   1.7316   9.8058   5.3023   3.0505   2.5713   23.055   8.5902   15.630   5.9432 7.425084 10.44577 
1 1 1   29   28    0 f   20.787   3.5959   4.8555   1.0228   4.3960   2.5160   5.1702   1.7234   19.699   5.9151   21.876   4.0907 -2.176401 7.191832 
1 1 1   29   28    1 o   18.981   3.3494   3.9597   1.0395   1.0875   2.3439   6.2484   1.8678   13.516   5.5028   24.446   3.8202 -10.93028 6.698875 
1 1 1   29   28    2 o   47.612   1.8773   23.415   1.2257   21.360   2.7587   25.058   2.2057   45.555   3.0278   49.669   2.2204 -4.114021 3.754693 
1 1 1   29   28    3 o   40.279   2.2519   17.046   1.2069   15.188   2.8815   18.386   2.0767   38.092   3.7823   42.466   2.4451 -4.374035 4.503799 
1 1 1   29   28    4 o   13.108   3.8631  -0.3064   1.3547   2.4115   2.5283  -3.4437   2.9184   15.875   5.9284   10.341   4.9546 5.533766 7.726189 
1 1 1   29   28    5 o   13.804   3.5440   0.8968   1.0929   3.5942   2.1074  -2.0091   2.2702   17.883   5.4224   9.7260   4.5648 8.156932 7.088015 
1 1 1   29   28    6 o   34.680   2.5332   12.839   1.1626   11.148   2.7709   14.061   2.0029   32.344   4.2835   37.016   2.7055 -4.671516 5.066386 
1 1 1   29   28    7 o   27.765   3.1550   8.7264   1.0973   6.7430   2.6296   10.147   1.8831   24.203   5.5482   31.327   3.0056 -7.124039 6.310003 
1 1 1   29   28    8 o   38.392   2.0197   15.199   1.0790   15.437   2.4146   15.007   1.9507   38.540   3.1326   38.244   2.5504 0.2962303 4.039475 
1 1 1   29   28    9 o   26.534   3.1751   7.9389   1.1169   5.9259   2.3685   9.7352   2.1135   22.635   5.3166   30.433   3.4725 -7.797586 6.350109 
1 1 1   29   28   10 f   11.712   3.4608   0.6054   0.9623   0.3226   1.9814   0.8724   1.8708   11.413   4.8811   12.011   4.9075 -0.5980787 6.921569 
1 1 1   29   28   11 o   16.528   3.9894   2.8946   1.0866   4.7217   2.7341   1.6896   1.8033   19.720   6.2165   13.336   5.0015 6.384300 7.978741 
1 1 1   29   28   12 o   12.240   4.0059  -1.3519   1.5511  -2.0091   2.6388  -0.4147   3.7632   10.498   4.9262   13.983   6.3183 -3.484774 8.011719 
1 1 1   29   28   13 o   19.532   3.8033   4.4436   1.0783   5.6586   2.4299   3.4744   1.9384   21.782   5.5587   17.283   5.1925 4.498110 7.606592 
1 1 1   29   28   14 o   29.710   3.1350   9.7347   1.2808   10.288   2.9921   9.3204   2.2395   30.061   4.9767   29.359   3.8140 0.7024117 6.270073 
1 1 1   29   28   15 o   17.687   3.9631   3.7806   1.1230   4.6019   2.3255   3.0136   2.1719   19.324   5.6583   16.049   5.5506 3.274580 7.926277 
1 1 1   29   28   16 o   27.376   3.5568   8.7196   1.2627   9.1146   3.1642   8.4572   2.1012   26.901   6.0310   27.852   3.7722 -0.9512825 7.113552 
1 1 1   29   28   17 o   18.333   3.9412   4.2579   1.1228   3.6004   2.2303   4.9244   2.2610   16.933   5.6302   19.732   5.5167 -2.799208 7.882414 
1 1 1   29   28   18 o   14.887   3.8296   1.9125   1.2473  -1.1121   2.8969   4.1994   2.1903   11.452   5.3072   18.322   5.5226 -6.869954 7.659291 
1 1 1   29   28   19 o   27.259   3.4356   8.8707   1.2795   11.369   2.7218   6.6539   2.4146   31.497   4.3207   23.021   5.3427 8.475246 6.871213 
1 1 1   29   28   20 o   32.751   2.7071   11.951   1.2492   13.535   2.6511   10.540   2.3624   34.815   3.8075   30.687   3.8492 4.127863 5.414165 
1 1 1   29   28   21 o   19.010   5.0676   5.2158   1.5548   8.3681   5.7661   4.0520   2.1289   20.517   8.5264   17.502   5.4792 3.014597 10.13514 
1 1 1   29   29    0 o   19.292   3.4055   4.1379   0.9183   4.2731   2.0429   4.0274   1.6681   19.477   5.1607   19.107   4.4449 0.3702793 6.811047 
1 1 1   29   29    1 o   16.779   3.6953   2.8874   0.9145   4.5865   2.4760   1.8924   1.4500   20.008   5.8321   13.549   4.5397 6.459420 7.390685 
1 1 1   29   29    2 o   11.979   3.9091  -2.3477   1.5028  -4.5435   2.6020   0.6543   3.5574   8.8978   4.3549   15.060   6.4930 -6.162231 7.818232 
1 1 1   29   29    3 o   24.471   3.0513   6.3271   0.9783   7.2868   2.4791   5.7016   1.6159   25.545   5.0317   23.398   3.4530 2.146595 6.102562 
1 1 1   29   29    4 o   38.423   2.1973   14.923   1.1400   17.400   2.8815   13.302   1.8862   40.813   3.5302   36.033   2.6174 4.780430 4.394613 
1 1 1   29   29    5 o   40.076   1.8369   16.496   1.0376   18.076   2.0797   14.924   2.0705   42.040   2.4735   38.112   2.7164 3.927921 3.673817 
1 1 1   29   29    6 o   13.348   3.5317   1.4236   0.9533   0.1075   2.2641   2.3808   1.6466   11.857   5.1468   14.839   4.8377 -2.981538 7.063472 
1 1 1   29   29    7 o   25.609   3.1178   7.5821   1.0210   4.9582   2.2886   9.6952   1.8432   20.649   5.4582   30.569   3.0149 -9.919617 6.235519 
1 1 1   29   29    8 o   12.033   3.4754   0.8841   0.9136   0.9124   2.1565   0.8632   1.5852   12.674   5.2374   11.391   4.5698 1.282558 6.950767 
1 1 1   29   29    9 o   13.535   4.1295   0.6371   1.3844   0.4915   2.3409   0.8479   3.3884   12.414   5.3071   14.656   6.3281 -2.241847 8.258921 
1 1 1   29   29   10 o   18.963   3.5882   4.2345   1.0200   2.8969   2.2518   5.3422   1.8647   16.130   5.6447   21.796   4.4316 -5.666689 7.176457 
1 1 1   29   29   11 o   31.212   2.9509   10.570   1.2710   10.288   2.8631   10.795   2.2856   30.523   4.6900   31.900   3.5824 -1.376499 5.901702 
1 1 1   29   29   12 o   14.823   4.0484   2.0701   1.1287   2.8201   2.9921   1.6159   1.8125   16.480   6.3728   13.166   4.9946 3.314157 8.096822 
1 1 1   29   29   13 o   16.899   3.9459   3.2291   1.1158   4.9490   2.5190   1.8616   2.0029   20.019   5.8978   13.778   5.2436 6.240464 7.891725 
1 1 1   29   29   14 o   18.056   4.0315   3.9792   1.1915   2.9399   2.7679   4.7647   2.0920   16.198   6.1642   19.915   5.1976 -3.717245 8.062978 
1 1 1   29   29   15 o   17.462   3.6304   3.6531   1.0579   1.7142   2.4945   5.0811   1.8371   13.997   5.6841   20.927   4.5176 -6.930227 7.260730 
1 1 1   29   29   16 o   18.860   4.0353   4.1795   1.2407   7.8981   2.9983   1.5544   2.1166   24.612   6.1114   13.107   5.2713 11.50467 8.070633 
1 1 1   29   29   17 o   28.517   3.3135   9.3992   1.3024   10.761   2.7402   8.1654   2.4822   30.789   4.4500   26.245   4.9108 4.544680 6.627067 
1 1 1   29   29   18 f   46.858   2.4590   23.854   1.6193   26.444   3.5420   21.673   2.9829   49.031   3.6120   44.686   3.3376 4.344933 4.917974 
1 1 1   29   29   19 o   54.464   2.1859   32.054   1.6342   30.695   3.7140   33.122   2.9184   52.868   3.5126   56.060   2.6029 -3.192196 4.371897 
1 1 1   29   29   20 o   21.843   4.7698   6.1995   1.3245   10.555   4.7892   4.5343   1.8309   24.540   8.2504   19.146   4.7889 5.393900 9.539536 
1 1 1   29   30    0 o   11.110   3.3769  -0.0147   0.9547  -1.3732   2.5313   0.8079   1.5329   10.965   5.0337   11.256   4.5028 -0.2904835 6.753803 
1 1 1   29   30    1 o   18.831   3.0701   3.8950   0.7780   3.5144   1.9814   4.1411   1.2810   17.677   5.2374   19.986   3.2049 -2.308493 6.140188 
1 1 1   29   30    2 f   16.022   3.3974   2.3251   0.9233   5.4344   2.2548   0.1690   1.5636   21.852   5.2228   10.191   4.3466 11.66098 6.794875 
1 1 1   29   30    3 o   32.672   2.0889   10.693   0.9375   13.962   2.3009   8.4449   1.5821   36.692   3.1355   28.651   2.7609 8.040834 4.177770 
1 1 1   29   30    4 o   28.831   2.6429   8.7516   0.9381   8.8013   2.6573   8.7245   1.4500   28.476   4.6657   29.186   2.4840 -0.7097893 5.285783 
1 1 1   29   30    5 o   17.546   3.6298   3.3373   0.9171   4.8445   2.3624   2.3808   1.4991   20.362   5.6202   14.730   4.5953 5.632833 7.259676 
1 1 1   29   30    6 o   13.652   3.8284   0.2273   1.3323   3.1058   2.2948  -3.7571   3.1764   16.705   5.7110   10.599   5.1002 6.105868 7.656861 
1 1 1   29   30    7 o   17.670   3.4816   3.4304   1.0845   0.0338   2.8017   5.5757   1.7695   12.819   5.6439   22.522   4.0782 -9.702655 6.963192 
1 1 1   29   30    8 o   12.659   3.6126   1.0833   0.9856   1.7971   2.2395   0.5222   1.7603   14.153   5.5050   11.164   4.6796 2.988853 7.225193 
1 1 1   29   30    9 o   26.770   3.2018   7.9072   1.1449   8.3620   2.7003   7.5725   1.9876   26.901   5.2047   26.639   3.7306 0.2622719 6.403642 
1 1 1   29   30   10 o   14.027   3.5587   1.3593   1.0823  -1.5114   2.5620   3.4591   1.8739   10.741   4.9826   17.314   5.0823 -6.573655 7.117358 
1 1 1   29   30   11 o   14.943   3.9876   2.2429   1.1220   2.6204   2.6696   1.9692   1.9354   15.881   6.0508   14.005   5.1955 1.876087 7.975297 
1 1 1   29   30   12 o   15.832   4.1910   2.6727   1.1873   3.5359   3.1611   2.1535   1.9016   17.428   6.6006   14.236   5.1664 3.191843 8.382089 
1 1 1   29   30   13 o   12.957   3.8155   0.9599   1.0974  -0.0799   1.8002   2.5835   2.8109   10.234   4.5134   15.679   6.1533 -5.444923 7.631072 
1 1 1   29   30   14 o   48.526   2.0737   23.981   1.3482   29.679   3.5144   20.435   2.1873   52.680   3.3356   44.372   2.4647 8.307938 4.147414 
1 1 1   29   30   15 f   29.050   2.9416   9.4603   1.2013   9.5386   2.5590   9.3911   2.2641   28.961   4.4179   29.138   3.8851 -0.1764774 5.883169 
1 1 1   29   30   16 o   21.100   3.8635   5.3053   1.2080   9.1761   2.9184   2.5713   2.0613   27.270   5.5437   14.930   5.3829 12.34048 7.727085 
1 1 1   29   30   17 o   24.873   3.5410   7.4763   1.2261   10.651   2.6327   4.7094   2.2948   30.589   4.3034   19.157   5.6245 11.43156 7.081945 
1 1 1   29   30   18 o   19.883   3.7823   5.0325   1.0795   4.1810   3.1457   5.4774   1.6435   17.534   6.6000   22.231   3.6964 -4.697241 7.564599 
1 1 1   29   30   19 o   19.416   4.5611   5.0499   1.4858   8.5125   3.5666   2.5774   2.5467   23.988   7.0020   14.843   5.8470 9.144589 9.122298 
1 1 1   29   31    0 o   20.962   3.1065   4.7728   0.8601   4.9582   2.1688   4.6510   1.4254   20.817   5.2154   21.108   3.3765 -0.2911491 6.212943 
1 1 1   29   31    1 f   10.559   3.5277  -1.4357   1.0847  -1.7295   1.5974  -0.8141   3.3792   7.9147   3.7513   13.203   5.9755 -5.288636 7.055439 
1 1 1   29   31    2 o   26.024   2.9258   7.3769   0.9021   7.1608   2.5436   7.4957   1.3978   25.032   5.2487   27.015   2.5870 -1.982645 5.851656 
1 1 1   29   31    3 o   16.416   3.3654   2.9967   0.8664   1.3179   2.4852   3.8953   1.3302   13.884   5.6617   18.947   3.6400 -5.063579 6.730896 
1 1 1   29   31    4 o   12.839   3.4554   1.3885   0.8733   0.7864   2.1228   1.8094   1.4838   12.422   5.1686   13.256   4.5875 -0.8341284 6.910800 
1 1 1   29   31    5 o   34.067   2.3993   11.903   1.0889   13.747   2.8232   10.746   1.7725   35.882   3.9339   32.252   2.7479 3.629990 4.798610 
1 1 1   29   31    6 o   12.340   3.4065   1.0086   0.9085  -0.1167   1.8186   2.1320   1.8155   10.386   4.5601   14.295   5.0619 -3.908646 6.813068 
1 1 1   29   31    7 o   37.941   2.2219   14.914   1.1289   15.971   2.8324   14.214   1.8770   38.744   3.6553   37.138   2.5271 1.605740 4.443765 
1 1 1   29   31    8 o   16.273   3.6546   3.0142   0.9525   2.6296   1.9999   3.3638   1.8186   15.454   5.3280   17.092   5.0035 -1.637283 7.309123 
1 1 1   29   31    9 o   31.283   2.7618   10.196   1.1472   12.150   3.0136   8.9948   1.8524   33.265   4.5297   29.301   3.1610 3.964800 5.523588 
1 1 1   29   31   10 o   16.742   3.6209   3.0998   1.0763   0.7281   2.5928   4.7831   1.8401   13.053   5.5831   20.431   4.6123 -7.377645 7.241849 
1 1 1   29   31   11 o   15.761   3.8749   2.8258   1.0430   2.9553   2.4238   2.7279   1.8309   16.110   5.8342   15.413   5.1012 0.6969824 7.749866 
1 1 1   29   31   12 o   49.630   2.3341   25.911   1.5742   28.376   3.8431   24.201   2.6665   51.156   3.7562   48.103   2.7717 3.053219 4.668104 
1 1 1   29   31   13 o   31.308   2.8160   10.756   1.2448   11.526   2.6051   10.052   2.3839   32.348   4.0266   30.269   3.9378 2.079044 5.632061 
1 1 1   29   31   14 f   24.855   3.7033   7.5783   1.2447   6.6417   2.8938   8.2852   2.1842   22.419   6.2325   27.292   4.0016 -4.872910 7.406517 
1 1 1   29   31   15 o   14.997   3.6570   2.6198   0.9275   2.6972   2.1719   2.5620   1.6189   15.214   5.5214   14.780   4.7966 0.4338484 7.313942 
1 1 1   29   31   16 o   14.415   3.7904   1.9037   1.1809  -0.4547   2.6911   3.7478   2.1043   11.560   5.2641   17.271   5.4550 -5.710824 7.580799 
1 1 1   29   31   17 o   17.583   4.1039   3.6963   1.4278   0.3164   3.1642   6.4758   2.6020   12.913   5.8164   22.253   5.7913 -9.340581 8.207880 
1 1 1   29   31   18 o   24.488   3.7594   7.5710   1.2679   8.6538   2.5467   6.4973   2.5252   26.630   4.9665   22.345   5.6452 4.284777 7.518881 
1 1 1   29   32    0 o   20.465   4.1005   4.4346   0.9861   6.2300   3.7632   3.7970   1.3363   22.261   7.3134   18.668   3.7109 3.592937 8.201040 
1 1 1   29   32    1 o   14.278   4.2381   0.9592   1.4488   1.8985   2.3654  -0.5253   3.7386   14.568   5.6595   13.987   6.3100 0.5816498 8.476240 
1 1 1   29   32    2 o   22.656   2.8800   5.5284   0.8455   5.8859   2.1473   5.2961   1.3947   22.764   4.8595   22.549   3.0925 0.2145119 5.760050 
1 1 1   29   32    3 o   13.469   3.6998   1.4316   0.8770   2.8754   2.6849   0.7311   1.3025   16.495   6.1194   10.443   4.1600 6.052401 7.399530 
1 1 1   29   32    4 o   28.954   2.6309   8.9214   1.0373   8.8719   2.4422   8.9579   1.8033   28.610   4.2681   29.298   3.0775 -0.6876659 5.261887 
1 1 1   29   32    5 o   15.514   3.8291   2.4609   0.9594   3.9752   2.6358   1.5944   1.5084   18.311   6.1206   12.717   4.6027 5.594005 7.658117 
1 1 1   29   32    6 o   21.220   3.5595   5.2323   1.0443   4.9428   2.3255   5.4682   1.8954   20.393   5.5531   22.047   4.4545 -1.653498 7.118945 
1 1 1   29   32    7 o   27.369   3.2847   8.8878   1.1149   5.8798   2.6358   11.093   1.9323   22.101   5.8646   32.637   2.9603 -10.53540 6.569398 
1 1 1   29   32    8 o   12.015   3.9645  -1.5765   1.5536  -1.8862   2.5897  -1.1121   3.8830   10.454   4.9010   13.575   6.2330 -3.121278 7.929076 
1 1 1   29   32    9 o   15.910   4.3560   2.4579   1.3720   3.0474   2.1012   1.3486   3.9537   16.231   5.4649   15.590   6.7847 0.6409235 8.711908 
1 1 1   29   32   10 o   29.808   2.8926   9.3457   1.1339   11.879   3.0812   7.8705   1.7940   32.407   4.7540   27.209   3.2968 5.197342 5.785238 
1 1 1   29   32   11 o   15.844   3.9184   2.8460   1.1185   1.9046   2.6051   3.5543   1.9599   14.468   5.8357   17.221   5.2307 -2.753579 7.836804 
1 1 1   29   32   12 o   14.391   4.0335   1.9921   1.1335   2.5774   3.1058   1.6558   1.7848   15.794   6.3714   12.988   4.9479 2.805365 8.066951 
1 1 1   29   32   13 o   30.115   2.7810   9.9664   1.1634   11.038   2.6757   9.1423   2.0582   31.259   4.2799   28.971   3.5523 2.288536 5.562040 
1 1 1   29   32   14 o   23.528   3.7705   6.8237   1.0782   6.3314   3.3300   7.0595   1.5944   21.328   6.8751   25.729   3.0984 -4.400351 7.541043 
1 1 1   29   32   15 o   18.737   3.9720   4.4065   1.2579   2.0582   2.5405   6.7092   2.4914   14.319   5.7683   23.154   5.4619 -8.834980 7.943933 
1 1 1   29   32   16 o   16.044   4.1077   3.1252   1.2684   1.7787   3.0075   4.1073   2.1934   14.247   6.0508   17.841   5.5569 -3.593836 8.215314 
1 1 1   29   32   17 o   17.344   4.3493   3.8144   1.3710   6.2269   3.1058   1.9077   2.4545   20.866   6.6309   13.823   5.6301 7.042494 8.698668 
1 1 1   29   32   18 f   14.782   4.5717   2.1021   1.6304   2.2886   5.2623   2.0183   2.3624   15.853   7.2693   13.711   5.5462 2.141954 9.143488 
1 1 1   29   33    0 f   12.805   3.9751  -0.0724   1.4160   0.9370   2.7034  -1.1827   2.9737   13.649   5.7637   11.960   5.4759 1.689240 7.950231 
1 1 1   29   33    1 o   27.983   2.6882   8.2078   0.9780   9.0378   2.6112   7.7107   1.5636   28.714   4.5469   27.251   2.8689 1.462635 5.376335 
1 1 1   29   33    2 o   33.239   1.9530   11.281   0.8735   12.426   2.1903   10.522   1.4531   34.431   3.1807   32.047   2.2671 2.384022 3.905972 
1 1 1   29   33    3 o   39.431   2.1234   16.314   1.0864   15.790   2.7986   16.647   1.7756   38.530   3.6317   40.332   2.2012 -1.802322 4.246725 
1 1 1   29   33    4 o   15.153   3.7590   2.4155   0.9744   1.9784   2.6112   2.6757   1.5544   14.899   5.9042   15.407   4.6540 -0.5086393 7.517939 
1 1 1   29   33    5 o   15.263   3.5734   2.4339   0.9608   0.8847   2.5405   3.3761   1.5452   13.262   5.5933   17.263   4.4488 -4.000613 7.146789 
1 1 1   29   33    6 o   30.860   3.1622   10.883   1.1950   8.9457   2.9829   12.177   1.9937   27.528   5.6124   34.192   2.9155 -6.664003 6.324483 
1 1 1   29   33    7 o   12.931   3.6844   1.2313   1.0365   0.6758   2.4545   1.6374   1.7940   12.727   5.4376   13.134   4.9731 -0.4067822 7.368763 
1 1 1   29   33    8 o   23.562   3.4696   6.1515   1.0020   7.4035   2.9614   5.5112   1.5145   24.348   6.0907   22.775   3.3249 1.573250 6.939111 
1 1 1   29   33    9 o   12.238   3.5676   1.0070   0.9763   1.1981   2.2733   0.8632   1.7111   13.012   5.3772   11.463   4.6901 1.548763 7.135245 
1 1 1   29   33   10 o   12.105   3.5072   0.4355   1.0734  -1.7940   2.5129   2.0982   1.8739   10.199   4.7898   14.012   5.1244 -3.812152 7.014412 
1 1 1   29   33   11 o   23.022   3.7074   6.4272   1.1717   6.2147   2.5743   6.6048   2.1504   22.256   5.7458   23.788   4.6867 -1.532850 7.414812 
1 1 1   29   33   12 o   22.044   3.9701   6.2347   1.2292   5.4866   3.0382   6.7430   2.0644   20.024   6.5713   24.063   4.4570 -4.038809 7.940181 
1 1 1   29   33   13 o   14.550   3.9913   2.2353   1.1651   2.1135   2.6849   2.3286   2.0582   14.637   5.9161   14.462   5.3593 0.1752262 7.982629 
1 1 1   29   33   14 o   15.755   3.6921   2.6230   1.1664  -0.4239   2.9215   4.6479   1.9415   11.996   5.4687   19.514   4.9619 -7.517924 7.384259 
1 1 1   29   33   15 o   16.060   4.0922   3.2513   1.1910   3.2932   2.4084   3.2102   2.3562   16.136   5.8184   15.983   5.7558 0.1526394 8.184371 
1 1 1   29   33   16 f   13.441   4.1489   0.6379   1.5344   3.1058   3.3270  -1.4746   2.8477   16.019   6.5446   10.864   5.1012 5.155380 8.297853 
1 1 1   29   33   17 o   17.949   3.8716   4.0460   1.2162   7.0994   2.5835   1.3302   2.2979   23.224   5.6158   12.673   5.3309 10.55040 7.743149 
1 1 1   29   34    0 o   17.689   4.2116   2.6285   0.6775   6.3744   4.3715   1.9415   0.8018   21.989   7.8478   13.388   3.0599 8.601314 8.423208 
1 1 1   29   34    1 o   12.103   3.6802   0.3289   1.1222   1.1428   2.5375  -0.3164   2.0122   13.600   5.6543   10.606   4.7121 2.994225 7.360320 
1 1 1   29   34    2 o   29.307   2.4753   8.5543   0.9448   11.732   2.6696   6.8137   1.4623   33.000   4.0449   25.614   2.8544 7.385113 4.950597 
1 1 1   29   34    3 o   24.035   2.9320   6.5278   0.8779   5.4866   2.2180   7.2100   1.4531   21.694   5.1768   26.376   2.7545 -4.682703 5.863973 
1 1 1   29   34    4 o   26.314   3.3279   7.6079   1.0856   8.5463   3.0075   7.0779   1.6988   26.709   5.7929   25.918   3.2773 0.7910957 6.655718 
1 1 1   29   34    5 o   21.407   3.3111   5.4616   0.9758   3.6004   2.3040   6.8291   1.6927   17.420   5.7225   25.395   3.3327 -7.974472 6.622210 
1 1 1   29   34    6 o   16.887   3.6581   3.2889   0.9183   2.8692   2.7003   3.5051   1.3916   16.145   6.1047   17.630   4.0325 -1.484833 7.316301 
1 1 1   29   34    7 o   28.649   2.6182   8.8544   1.0196   8.9272   2.4177   8.8013   1.7633   28.410   4.2550   28.889   3.0519 -0.4795265 5.236319 
1 1 1   29   34    8 o   20.979   3.7611   4.9036   1.1416   9.4187   2.9829   2.1043   1.8493   27.941   5.5348   14.017   5.0942 13.92371 7.522269 
1 1 1   29   34    9 o   22.702   3.3202   5.9166   1.0030   6.7584   2.4054   5.3146   1.7203   23.732   5.2097   21.673   4.1177 2.059105 6.640480 
1 1 1   29   34   10 o   47.791   2.1510   23.870   1.3837   26.625   3.4714   22.045   2.3009   49.590   3.5000   45.991   2.5015 3.599628 4.302066 
1 1 1   29   34   11 o   11.424   3.4041   0.4899   0.9876  -0.7281   2.1443   1.5299   1.8309   10.178   4.6558   12.670   4.9674 -2.491781 6.808193 
1 1 1   29   34   12 o   15.134   4.0087   2.5708   1.1368   2.5436   2.7740   2.5897   1.9261   15.350   6.0848   14.918   5.2206 0.4322290 8.017424 
1 1 1   29   34   13 o   19.282   3.9483   4.6639   1.1700   6.7953   2.6112   2.9338   2.1197   23.036   5.6929   15.528   5.4724 7.508917 7.896641 
1 1 1   29   34   14 o   18.768   4.1750   4.5682   1.1779   5.1825   3.2072   4.2117   1.8616   19.073   6.7304   18.463   4.9422 0.6095695 8.350070 
1 1 1   29   34   15 o   9.7132   3.4165  -3.0625   1.2614  -3.6004   1.8586  -1.9261   3.9260   7.1286   3.5253   12.298   5.8534 -5.169259 6.833003 
1 1 1   29   34   16 o   28.720   3.3918   9.5781   1.2935   14.939   3.2532   6.0395   2.1473   35.481   4.5844   21.958   5.0000 13.52327 6.783571 
1 1 1   29   35    0 o   11.681   3.6658  -0.2522   1.1714   0.8571   2.7740  -1.0629   2.0275   13.572   5.7889   9.7904   4.4989 3.781235 7.331523 
1 1 1   29   35    1 o   24.813   3.6294   4.8416   0.6764   12.620   4.2363   3.3638   0.8049   31.512   6.9104   18.114   2.2217 13.39798 7.258802 
1 1 1   29   35    2 o   23.149   4.1490   5.5055   1.0114   9.2989   4.2209   4.3100   1.3302   26.111   7.6159   20.188   3.2945 5.923262 8.297927 
1 1 1   29   35    3 o   19.207   3.3066   4.2436   0.8408   3.8431   2.3716   4.4636   1.3025   17.849   5.8058   20.566   3.1666 -2.717789 6.613225 
1 1 1   29   35    4 o   11.916   3.4422   0.7077   0.9270  -0.9185   2.7402   1.5391   1.4008   11.504   5.2627   12.327   4.4382 -0.8235159 6.884300 
1 1 1   29   35    5 o   30.223   2.5767   9.6884   0.9723   10.432   2.7464   9.2805   1.5053   30.533   4.4973   29.912   2.5162 0.6216297 5.153348 
1 1 1   29   35    6 o   26.278   3.1991   7.1979   0.9314   9.9010   3.1764   6.0764   1.3179   28.441   5.7854   24.115   2.7325 4.325171 6.398197 
1 1 1   29   35    7 o   21.092   3.6586   5.3269   1.0561   4.8599   2.7832   5.6125   1.7019   19.456   6.2867   22.728   3.7440 -3.272528 7.317128 
1 1 1   29   35    8 o   13.760   3.6699   1.7822   0.9773   3.2932   2.3009   0.6666   1.6988   16.488   5.7121   11.033   4.6092 5.455237 7.339770 
1 1 1   29   35    9 o   12.820   3.7583   1.2823   1.0388   1.4346   2.8508   1.1950   1.6343   13.869   5.8906   11.772   4.6691 2.096720 7.516605 
1 1 1   29   35   10 o   13.779   4.3246   0.9005   1.5186   0.3932   2.3808   1.7940   4.1933   11.932   5.2282   15.627   6.8902 -3.695182 8.649244 
1 1 1   29   35   11 o   35.962   2.7931   14.792   1.2720   11.910   3.1334   16.761   2.1412   31.962   4.9018   39.962   2.6790 -7.999950 5.586132 
1 1 1   29   35   12 o   12.648   4.0629  -0.1264   1.5770  -1.0752   2.9522   0.9615   3.3853   11.438   5.3224   13.858   6.1401 -2.419996 8.125785 
1 1 1   29   35   13 o   19.133   4.3617   4.9784   1.3676   4.3100   3.3454   5.4405   2.3132   17.687   6.7634   20.578   5.5094 -2.890982 8.723405 
1 1 1   29   35   14 o   15.794   4.2744   2.8330   1.2482   5.4129   3.3823   1.3240   1.9784   19.218   6.8985   12.370   5.0491 6.847514 8.548876 
1 1 1   29   35   15 o   26.921   3.8094   9.2480   1.3946   9.5048   2.9614   9.0194   2.6358   26.956   5.6718   26.885   5.0870 0.7111549E-01 7.618878 
1 1 1   29   36    0 o   18.279   5.2637   3.8224   2.1396   4.2516   4.4698   3.4283   4.1042   18.816   7.6215   17.741   7.2620 1.074492 10.52736 
1 1 1   29   36    1 o   15.286   4.0749   1.7994   0.5486   4.7094   4.4052   1.3855   0.6267   19.271   7.6587   11.301   2.7866 7.969768 8.149879 
1 1 1   29   36    2 o   11.079   3.6892  -2.0507   1.4893  -2.7156   2.9184  -1.3578   3.0413   10.461   4.9983   11.698   5.4275 -1.236820 7.378402 
1 1 1   29   36    3 o   11.414   3.3911   0.5221   0.8212  -1.2718   3.1150   1.1643   1.1151   11.891   5.5077   10.937   3.9576 0.9534531 6.782118 
1 1 1   29   36    4 o   12.400   3.3933   1.1175   0.8968  -0.4792   2.4545   2.0367   1.4131   11.268   5.0965   13.532   4.4816 -2.264662 6.786636 
1 1 1   29   36    5 o   44.487   1.9210   20.358   1.1252   22.367   2.9430   19.114   1.8217   45.848   3.2095   43.125   2.1121 2.722939 3.842075 
1 1 1   29   36    6 o   17.271   3.4276   3.5969   0.9434   1.9139   2.2548   4.8077   1.6220   13.974   5.5027   20.568   4.0883 -6.594127 6.855167 
1 1 1   29   36    7 o   18.778   3.8737   4.3083   1.0430   5.2163   2.6788   3.7294   1.7080   19.915   6.1286   17.640   4.7394 2.275965 7.747387 
1 1 1   29   36    8 f   29.398   2.4570   8.9652   0.9701   12.196   2.5559   6.9888   1.5636   33.202   3.8490   25.593   3.0548 7.608908 4.913919 
1 1 1   29   36    9 o   18.151   4.0298   3.8832   1.0610   5.9658   2.9737   2.7279   1.6497   21.102   6.4497   15.200   4.8329 5.902328 8.059519 
1 1 1   29   36   10 o   33.775   2.8649   12.796   1.3153   12.399   3.0597   13.096   2.3071   32.718   4.6759   34.832   3.3117 -2.114235 5.729834 
1 1 1   29   36   11 o   14.969   3.9348   2.5894   1.0779   2.4084   2.9399   2.6941   1.7019   14.996   6.1436   14.943   4.9182 0.5276394E-01 7.869698 
1 1 1   29   36   12 o   16.031   3.8957   3.0981   1.0678   4.7155   2.4822   1.8770   1.8739   18.812   5.9219   13.249   5.0632 5.562601 7.791326 
1 1 1   29   36   13 o   11.853   3.6627   0.3969   1.1836  -0.8540   2.9061   1.2564   1.9968   11.434   5.3051   12.273   5.0516 -0.8398590 7.325451 
1 1 1   29   36   14 o   18.647   4.0858   4.7199   1.1802   4.9152   2.6112   4.5588   2.1535   18.712   6.0920   18.581   5.4464 0.1313305 8.171634 
1 1 1   29   37    0 o   15.126   4.9504  -0.2801   2.3965  -0.6021   4.0366   0.1905   5.8982   13.857   6.3592   16.396   7.5886 -2.539772 9.900815 
1 1 1   29   37    1 o   16.910   5.1008   2.6465   2.0676   2.8262   3.2840   2.3409   5.5818   16.320   6.5649   17.499   7.8086 -1.178696 10.20158 
1 1 1   29   37    2 o   13.065   3.9490   1.0063   0.4961   3.9045   4.2240   0.6205   0.5622   18.071   7.3772   8.0588   2.8204 10.01245 7.897962 
1 1 1   29   37    3 o   22.377   3.0257   4.4920   0.5988   8.6938   2.9307   3.4130   0.7526   26.527   5.6882   18.226   2.0647 8.300917 6.051370 
1 1 1   29   37    4 o   12.785   3.3492   1.2155   0.8396  -1.5944   3.1642   2.2303   1.1428   11.582   5.4275   13.987   3.9258 -2.405143 6.698479 
1 1 1   29   37    5 o   18.714   3.5707   4.1800   0.9300   5.0749   2.3286   3.5850   1.5483   19.995   5.6012   17.434   4.4299 2.561302 7.141301 
1 1 1   29   37    6 o   12.448   3.8555   0.3931   1.3183   1.4162   2.6819  -0.5960   2.5928   13.626   5.7467   11.270   5.1414 2.356452 7.710943 
1 1 1   29   37    7 o   37.250   2.2477   14.737   1.1390   15.483   2.7371   14.205   1.9507   37.684   3.6317   36.815   2.6493 0.8685837 4.495358 
1 1 1   29   37    8 o   19.647   3.6656   4.4072   0.9120   6.2208   2.8170   3.5389   1.3486   21.704   6.1870   17.591   3.9329 4.112581 7.331215 
1 1 1   29   37    9 o   10.702   3.4626  -0.4737   1.1079  -1.2872   2.9983   0.0031   1.7572   11.348   5.3115   10.056   4.4436 1.291961 6.925102 
1 1 1   29   37   10 o   23.587   3.6502   7.5527   1.2586   3.3116   3.1181   10.423   2.1105   16.281   6.4519   30.892   3.4159 -14.61088 7.300357 
1 1 1   29   37   11 o   14.627   4.3289   2.0925   1.3533   2.3132   4.1994   1.9876   1.9968   15.707   6.9127   13.547   5.2128 2.160181 8.657882 
1 1 1   29   37   12 o   25.454   3.8672   7.8956   1.3045   12.018   3.3608   5.2808   2.1320   30.521   5.7170   20.386   5.2092 10.13589 7.734328 
1 1 1   29   38    0 o   17.362   4.9230   3.0056   2.0385   5.1179   3.2072  -0.6789   5.5941   19.432   6.7426   15.292   7.1749 4.140702 9.845966 
1 1 1   29   38    1 o   13.211   4.4862  -2.8557   2.3748  -2.9952   4.2793  -2.6819   5.3361   12.468   5.9799   13.954   6.6892 -1.486572 8.972499 
1 1 1   29   38    2 o   15.723   4.8154   2.2019   1.8198   2.1443   2.7617   2.3132   5.3361   14.671   5.9731   16.775   7.5548 -2.103981 9.630824 
1 1 1   29   38    3 o   13.322   4.2594   0.2725   1.5460   2.2272   4.1503  -0.8878   2.4637   15.915   6.9388   10.728   4.9421 5.186370 8.518862 
1 1 1   29   38    4 o   23.863   4.1733   6.6825   0.8825   8.3681   4.5711   6.2792   1.0936   23.089   8.0460   24.638   2.2194 -1.549778 8.346508 
1 1 1   29   38    5 o   24.215   3.0344   6.4895   0.8920   7.4035   2.5559   5.9996   1.3701   24.598   5.3449   23.832   2.8745 0.7653675 6.068854 
1 1 1   29   38    6 o   11.502   3.7648  -0.9840   1.4396  -1.3148   3.1949  -0.7127   2.6204   11.779   5.5026   11.225   5.1398 0.5538177 7.529680 
1 1 1   29   38    7 o   12.036   3.0981   0.9235   0.8395  -1.3517   1.8647   2.7863   1.5268   8.8136   4.1367   15.259   4.6131 -6.445568 6.196197 
1 1 1   29   38    8 o   21.278   3.7373   5.7421   1.1024   4.9828   2.9583   6.1931   1.7572   18.926   6.4843   23.631   3.7179 -4.705904 7.474576 
1 1 1   29   38    9 o   27.899   2.7943   8.5612   1.0752   10.534   2.5866   7.1578   1.8401   30.335   4.2635   25.463   3.6133 4.871698 5.588657 
1 1 1   29   38   10 o   27.320   3.2467   8.6421   1.1208   9.6369   2.9614   8.0363   1.8033   27.495   5.5797   27.145   3.3215 0.3499317 6.493488 
1 1 1   29   38   11 o   10.894   3.4016   0.2495   1.0295   0.0829   2.1289   0.4055   1.9937   10.824   4.8265   10.965   4.7946 -0.1400986 6.803183 
1 1 1   29   39    0 o   17.501   5.3611   3.3577   2.4200   2.4453   4.4390   4.4513   5.3207   16.431   7.1698   18.572   7.9725 -2.140966 10.72226 
1 1 1   29   39    1 o   15.636   4.6409   2.0615   1.7421   3.0198   2.7003   0.3195   4.9091   16.029   6.0918   15.244   7.0029 0.7851439 9.281713 
1 1 1   29   39    2 o   14.713   4.7157  -0.5948   2.2644  -4.6571   4.6664   3.2348   4.3991   12.256   5.9647   17.170   7.3057 -4.913604 9.431386 
1 1 1   29   39    3 o   19.580   5.5063   5.5996   2.2808   6.0918   4.6571   5.1272   4.4698   20.109   7.9114   19.051   7.6607 1.057808 11.01261 
1 1 1   29   39    4 o   13.584   4.3231  -0.6382   1.8938   2.6542   3.5819  -4.3315   4.0182   15.853   6.6615   11.314   5.5119 4.538857 8.646235 
1 1 1   29   39    5 o   17.992   3.9621   3.7371   0.8794   3.8554   4.4390   3.7079   1.0967   17.344   7.3579   18.639   2.9420 -1.294868 7.924283 
1 1 1   29   39    6 f   13.065   3.5911   1.7222   0.9103   2.3531   2.2886   1.3056   1.5114   14.434   5.5751   11.696   4.5280 2.737647 7.182256 
1 1 1   29   39    7 o   32.866   2.6034   11.417   1.1186   14.819   3.0874   9.4833   1.7541   35.948   4.2942   29.784   2.9447 6.163805 5.206861 
1 1 1   29   39    8 o   23.788   3.3307   6.4555   1.0153   9.0286   2.7494   4.9490   1.6097   26.903   5.2987   20.674   4.0371 6.228685 6.661389 
1 1 1   29   39    9 o   13.830   4.2101   1.4612   1.5178   2.5313   2.9798   0.3502   3.0935   14.966   6.1673   12.694   5.7327 2.272136 8.420218 
1 1 1   29   40    0 o   21.832   5.6079   7.5586   2.1881   7.0656   3.4959   8.3835   5.8491   22.055   7.0377   21.610   8.7328 0.4456463 11.21570 
1 1 1   29   40    1 o   27.165   5.6425   11.600   2.3540   15.130   5.0719   8.5432   4.3930   31.292   8.0574   23.038   7.9011 8.254580 11.28491 
1 1 1   29   40    2 o   16.014   4.8945   2.0839   2.0803   5.6156   4.5527  -0.8878   3.8308   19.140   7.7170   12.889   6.0228 6.251223 9.789066 
1 1 1   29   40    3 o   18.135   4.9796   4.5840   1.7916   3.4929   3.1488   6.0242   4.1564   16.539   6.5058   19.731   7.5406 -3.191854 9.959234 
1 1 1   29   40    4 o   14.202   4.7323  -0.9459   2.4798   0.3717   4.2885  -2.7525   5.8798   14.277   6.5532   14.126   6.8290 0.1506290 9.464659 
1 1 1   29   40    5 o   16.523   5.0127   2.6856   2.1480   3.9997   3.1826  -0.0430   6.6079   17.219   6.5932   15.827   7.5525 1.392181 10.02548 
1 1 1   29   40    6 o   15.802   5.1810   1.3205   2.7821   1.6589   5.0719   0.9093   6.1624   15.694   7.1714   15.910   7.4795 -0.2154541 10.36206 
1 1 1   29   40    7 o   17.192   5.2606   3.8607   2.3478   6.3898   5.1179   1.7172   4.3377   19.305   8.0285   15.078   6.8000 4.226964 10.52122 
1 1 1   29   40    8 o   13.654   4.4897   0.2476   2.0493   0.4884   4.7462   0.0645   3.6065   14.340   6.7021   12.968   5.9759 1.371722 8.979369 
1 1 1   29   41    0 o   21.163   4.7094   6.0439   1.9299   0.9062   3.8830   11.121   3.8369   14.263   6.4328   28.063   6.8800 -13.80032 9.418884 
1 1 1   29   41    1 o   17.985   5.0505   3.6010   2.0276   9.3112   4.7985  -0.5775   3.5113   23.326   8.2324   12.644   5.8530 10.68222 10.10100 
1 1 1   29   41    2 o   20.804   5.0204   6.4556   1.8683   8.6262   3.6956   4.2363   3.7786   24.092   7.1557   17.516   7.0436 6.575779 10.04075 
1 1 1   29   41    3 f   13.494   4.5602  -2.2748   2.4902   0.1812   4.8200  -4.8998   5.1517   14.547   6.7813   12.441   6.0989 2.105886 9.120486 
1 1 1   29   41    4 o   14.308   4.6515   0.9828   1.8991   0.7434   2.8355   1.4684   5.7508   12.764   5.6419   15.853   7.3968 -3.089146 9.302909 
1 1 1   29   41    5 o   17.794   5.3889   3.9042   2.5111  -0.8018   4.5281   9.7628   5.6371   13.480   6.3587   22.108   8.7021 -8.628229 10.77776 
1 1 1   29   42    0 o   13.044   4.0541   0.3143   1.5556   2.2211   2.5620  -2.6327   3.9598   14.250   5.7711   11.837   5.6953 2.413953 8.108171 
1 1 1   29   42    1 o   14.823   6.8333   1.0752   4.7217   1.0752   4.7217  ?   ?    14.823   6.8333  ?   ?       ?      ? 
1 1 1   29   42    2 o   15.551   7.0473   2.2702   4.7155   2.2702   4.7155  ?   ?    15.551   7.0473  ?   ?       ?      ? 
1 1 1   30    0    0 o   46.180   2.4729   21.581   2.2702   21.581   2.2702   21.581   2.2702   46.180   2.4729   46.180   2.4729 0.000000 0.000000 
1 1 1   30    0    1 o   39.881   3.1744   16.294   2.5006   16.294   2.5006   16.294   2.5006   39.881   3.1744   39.881   3.1744 0.000000 0.000000 
1 1 1   30    0    2 o   9.0206   5.5991   0.6820   1.9661   0.6820   1.9661   0.6820   1.9661   9.0206   5.5991   9.0206   5.5991 0.000000 0.000000 
1 1 1   30    0    3 o  105.102   2.1474  110.893   4.5097  110.893   4.5097  110.893   4.5097  105.102   2.1474  105.102   2.1474 0.000000 0.000000 
1 1 1   30    0    4 o   36.001   2.8201   13.256   2.0060   13.256   2.0060   13.256   2.0060   36.001   2.8201   36.001   2.8201 0.000000 0.000000 
1 1 1   30    0    5 o   47.895   2.6500   23.246   2.5221   23.246   2.5221   23.246   2.5221   47.895   2.6500   47.895   2.6500 0.000000 0.000000 
1 1 1   30    0    6 o   7.4473   4.9181  -0.2058   1.8155  -0.2058   1.8155  -0.2058   1.8155   7.4473   4.9181   7.4473   4.9181 0.000000 0.000000 
1 1 1   30    0    7 f   7.9466   5.1901  -0.0369   1.9538  -0.0369   1.9538  -0.0369   1.9538   7.9466   5.1901   7.9466   5.1901 0.000000 0.000000 
1 1 1   30    0    8 o   32.985   3.2230   11.268   2.0890   11.268   2.0890   11.268   2.0890   32.985   3.2230   32.985   3.2230 0.000000 0.000000 
1 1 1   30    0    9 o   65.333   2.3388   43.026   3.0474   43.026   3.0474   43.026   3.0474   65.333   2.3388   65.333   2.3388 0.000000 0.000000 
1 1 1   30    0   10 o   17.370   6.3897   4.1226   2.0459   4.1226   2.0459   4.1226   2.0459   17.370   6.3897   17.370   6.3897 0.000000 0.000000 
1 1 1   30    0   11 o   30.949   3.2553   9.9840   1.9753   9.9840   1.9753   9.9840   1.9753   30.949   3.2553   30.949   3.2553 0.000000 0.000000 
1 1 1   30    0   12 o   70.982   2.0182   50.716   2.8600   50.716   2.8600   50.716   2.8600   70.982   2.0182   70.982   2.0182 0.000000 0.000000 
1 1 1   30    0   13 o   64.545   2.4229   42.114   3.1181   42.114   3.1181   42.114   3.1181   64.545   2.4229   64.545   2.4229 0.000000 0.000000 
1 1 1   30    0   14 o   10.981   6.5135   1.5606   2.4330   1.5606   2.4330   1.5606   2.4330   10.981   6.5135   10.981   6.5135 0.000000 0.000000 
1 1 1   30    0   15 o   30.315   3.9528   9.5478   2.3931   9.5478   2.3931   9.5478   2.3931   30.315   3.9528   30.315   3.9528 0.000000 0.000000 
1 1 1   30    0   16 o   26.918   3.9628   7.6954   2.0490   7.6954   2.0490   7.6954   2.0490   26.918   3.9628   26.918   3.9628 0.000000 0.000000 
1 1 1   30    0   17 o   19.267   6.1084   4.8476   2.0644   4.8476   2.0644   4.8476   2.0644   19.267   6.1084   19.267   6.1084 0.000000 0.000000 
1 1 1   30    0   18 f   71.100   2.3474   51.201   3.3300   51.201   3.3300   51.201   3.3300   71.100   2.3474   71.100   2.3474 0.000000 0.000000 
1 1 1   30    0   19 o   17.087   6.5004   4.1718   2.0797   4.1718   2.0797   4.1718   2.0797   17.087   6.5004   17.087   6.5004 0.000000 0.000000 
1 1 1   30    0   20 o   4.5522   3.2963  -2.3163   1.4469  -2.3163   1.4469  -2.3163   1.4469   4.5522   3.2963   4.5522   3.2963 0.000000 0.000000 
1 1 1   30    0   21 o   42.703   2.8790   18.841   2.4361   18.841   2.4361   18.841   2.4361   42.703   2.8790   42.703   2.8790 0.000000 0.000000 
1 1 1   30    0   22 o   31.140   4.2240   10.350   2.5928   10.350   2.5928   10.350   2.5928   31.140   4.2240   31.140   4.2240 0.000000 0.000000 
1 1 1   30    0   23 o   27.741   3.8477   8.2360   2.0890   8.2360   2.0890   8.2360   2.0890   27.741   3.8477   27.741   3.8477 0.000000 0.000000 
1 1 1   30    0   24 o   39.968   3.1354   16.752   2.4760   16.752   2.4760   16.752   2.4760   39.968   3.1354   39.968   3.1354 0.000000 0.000000 
1 1 1   30    0   25 o   24.668   4.4027   6.9366   1.9784   6.9366   1.9784   6.9366   1.9784   24.668   4.4027   24.668   4.4027 0.000000 0.000000 
1 1 1   30    0   26 o   20.934   7.3424   6.4819   2.7802   6.4819   2.7802   6.4819   2.7802   20.934   7.3424   20.934   7.3424 0.000000 0.000000 
1 1 1   30    0   27 f   9.5983   5.9855   1.1796   2.2702   1.1796   2.2702   1.1796   2.2702   9.5983   5.9855   9.5983   5.9855 0.000000 0.000000 
1 1 1   30    1    0 o   54.554   1.5257   29.884   1.1758   31.239   2.4392   28.622   2.2702   55.744   2.1878   53.365   2.1270 2.378548 3.051389 
1 1 1   30    1    1 o   91.697   1.5590   84.601   2.0198   88.553   4.0305   80.631   4.0489   93.859   2.1471   89.536   2.2610 4.322311 3.118058 
1 1 1   30    1    2 o   74.089   1.5836   55.277   1.6536   53.563   3.4314   56.872   3.1918   72.957   2.3517   75.221   2.1216 -2.263359 3.167277 
1 1 1   30    1    3 o   86.605   1.4956   75.413   1.8259   74.818   3.8185   75.958   3.4990   86.256   2.2135   86.953   2.0120 -0.6965714 2.991245 
1 1 1   30    1    4 o   56.455   1.6727   32.055   1.3341   32.978   2.7587   31.190   2.5835   57.235   2.4100   55.675   2.3202 1.559551 3.345326 
1 1 1   30    1    5 o   13.805   3.8084   1.0843   1.1147   2.0337   2.0214  -0.0829   2.4852   14.993   5.3379   12.618   5.4334 2.375849 7.616780 
1 1 1   30    1    6 o   55.334   1.6829   30.781   1.3127   32.216   2.7863   29.503   2.4822   56.536   2.4642   54.132   2.2927 2.403908 3.365818 
1 1 1   30    1    7 o   47.962   1.8903   23.237   1.2794   23.378   2.4699   23.086   2.6542   48.132   2.5658   47.793   2.7768 0.3383713 3.780686 
1 1 1   30    1    8 o  115.894   1.7282  135.044   2.8086  129.792   5.1671  141.300   6.1532  113.500   2.2763  118.289   2.6009 -4.789696 3.456321 
1 1 1   30    1    9 o   61.370   1.6385   38.224   1.4001   35.285   3.0228   40.759   2.6081   59.104   2.5572   63.637   2.0492 -4.533489 3.277011 
1 1 1   30    1   10 o   59.146   1.6103   35.342   1.3424   36.471   2.5958   34.133   2.7802   60.152   2.1577   58.140   2.3909 2.012131 3.220617 
1 1 1   30    1   11 o   10.247   3.3797  -3.4599   1.2007  -6.2853   2.1012   0.3072   2.8017   6.8075   3.4255   13.687   5.8272 -6.879252 6.759479 
1 1 1   30    1   12 o   77.980   1.6417   61.496   1.8083   65.916   3.6680   57.198   3.5666   80.763   2.2708   75.197   2.3715 5.566010 3.283392 
1 1 1   30    1   13 o   60.296   1.5139   36.643   1.2854   35.015   2.4115   38.501   2.7525   58.892   2.0474   61.699   2.2306 -2.807877 3.027774 
1 1 1   30    1   14 o   61.556   1.6358   38.410   1.4223   38.842   2.7802   37.958   2.9123   61.934   2.2445   61.177   2.3802 0.7569008 3.271518 
1 1 1   30    1   15 o   14.711   3.8820   1.9236   1.0805   2.3531   2.3378   1.5544   2.0091   15.687   5.7250   13.734   5.2443 1.953836 7.763902 
1 1 1   30    1   16 f   44.587   1.8296   20.309   1.1503   18.936   2.3316   21.645   2.2702   43.056   2.7077   46.118   2.4613 -3.061588 3.659153 
1 1 1   30    1   17 o   16.575   4.1231   2.8581   1.2008   2.7371   2.3101   2.9891   2.5006   16.257   5.7147   16.893   5.9448 -0.6353703 8.246106 
1 1 1   30    1   18 o   21.718   3.0433   5.2477   0.9083   6.9857   1.7848   3.4468   1.8493   25.898   3.4459   17.538   5.0172 8.359756 6.086595 
1 1 1   30    1   19 o   17.087   4.1589   2.6927   1.4136   5.1671   2.5713  -0.3287   3.1396   20.974   5.8893   13.199   5.8739 7.775329 8.317834 
1 1 1   30    1   20 o   21.622   3.1061   5.2033   0.9127   5.3453   1.9722   5.0811   1.6988   21.764   4.6657   21.479   4.1014 0.2850952 6.212125 
1 1 1   30    1   21 o   11.715   3.6059   0.0207   1.1355  -0.8325   2.2333   0.9032   2.3101   10.576   4.8106   12.855   5.3729 -2.278429 7.211770 
1 1 1   30    1   22 o   62.105   1.9235   39.924   1.6858   38.471   3.2195   41.521   3.5389   60.984   2.6396   63.226   2.7987 -2.241280 3.847057 
1 1 1   30    1   23 o   18.233   3.6246   3.9757   0.9929   4.7555   1.9292   3.1488   2.0459   20.121   4.8448   16.345   5.3925 3.776936 7.249210 
1 1 1   30    1   24 o   14.438   3.3901   2.1895   0.8886   3.7079   1.7818   0.6789   1.7725   17.644   4.8857   11.232   4.7013 6.412059 6.780251 
1 1 1   30    1   25 o   32.464   2.5859   11.412   1.1730   13.207   2.6604   9.9963   2.0982   34.571   3.8477   30.357   3.4558 4.213568 5.171817 
1 1 1   30    1   26 o   11.697   3.6273   0.0952   1.1780   1.6497   2.4852  -1.3056   2.2395   13.598   5.6210   9.7958   4.5861 3.802299 7.254543 
1 1 1   30    1   27 o   13.652   3.5873   1.0326   1.1010  -1.9415   2.0152   4.6141   2.4269   8.6775   4.1479   18.626   5.8540 -9.948360 7.174541 
1 1 1   30    2    0 o   64.137   1.4039   41.229   1.2707   37.620   2.4299   45.186   2.6634   61.200   1.9852   67.073   1.9855 -5.872711 2.807717 
1 1 1   30    2    1 o   43.771   1.9714   19.319   1.2167   21.661   2.5160   17.126   2.3562   46.348   2.7142   41.194   2.8599 5.154377 3.942872 
1 1 1   30    2    2 o   75.758   1.4423   57.711   1.5339   58.322   2.8785   57.013   3.2840   76.214   1.8884   75.303   2.1805 0.9107666 2.884558 
1 1 1   30    2    3 o  104.289   1.5348  109.352   2.2622  103.735   4.4698  115.108   4.5803  101.570   2.2003  107.008   2.1402 -5.438683 3.069507 
1 1 1   30    2    4 o   17.006   3.6590   2.9812   0.9805   3.6526   1.8002   2.1780   2.1535   18.520   4.8158   15.492   5.5102 3.028043 7.318056 
1 1 1   30    2    5 o   66.210   1.4402   44.034   1.3437   49.923   2.7894   38.560   2.5928   70.488   1.9786   61.931   2.0933 8.556942 2.880388 
1 1 1   30    2    6 o   19.175   3.7872   3.8857   1.0934   2.6880   2.1228   5.1579   2.2548   16.449   5.4928   21.900   5.2155 -5.451307 7.574414 
1 1 1   30    2    7 o   46.409   1.9060   22.015   1.2288   17.464   2.4730   26.508   2.4422   41.535   2.9770   51.284   2.3811 -9.749325 3.812076 
1 1 1   30    2    8 o  109.401   2.0625   0.0000   0.0000  ?   ?   120.428   4.5128  ?   ?   109.401   2.0625      ?      ? 
1 1 1   30    2    9 o   62.092   1.6124   38.914   1.4045   39.546   2.6327   38.191   3.0106   62.671   2.1004   61.514   2.4471 1.157558 3.224877 
1 1 1   30    2   10 o   15.673   3.5451   2.2134   1.0152   0.0952   2.2026   4.0243   1.8831   12.046   5.1489   19.300   4.8744 -7.254128 7.090214 
1 1 1   30    2   11 o   13.345   3.7924   0.7318   1.1518   1.9507   2.1535  -0.6697   2.4760   14.899   5.4890   11.792   5.2345 3.107591 7.584807 
1 1 1   30    2   12 o   50.386   1.7605   25.913   1.2383   28.545   2.3654   23.022   2.5989   53.157   2.2250   47.616   2.7290 5.540459 3.521088 
1 1 1   30    2   13 o   49.243   1.8015   24.410   1.2453   28.683   2.7402   20.850   2.2825   53.153   2.5777   45.333   2.5175 7.820103 3.603065 
1 1 1   30    2   14 o   19.544   3.7870   4.0984   1.0547   5.5634   2.5467   3.0628   1.8002   22.276   5.6941   16.811   4.9945 5.464676 7.574088 
1 1 1   30    2   15 o   37.618   2.4813   14.614   1.3178   15.815   2.7525   13.511   2.5283   39.094   3.5204   36.142   3.4976 2.952011 4.962505 
1 1 1   30    2   16 o   26.521   2.4945   7.3634   0.9158   8.0701   1.7050   6.5434   1.9784   28.030   3.0413   25.012   3.9548 3.017717 4.988966 
1 1 1   30    2   17 o   14.819   3.9648   1.9494   1.1223   2.4177   2.5528   1.5821   2.0029   15.945   5.9566   13.693   5.2341 2.251908 7.929523 
1 1 1   30    2   18 o   78.288   1.7837   62.644   1.9729   66.923   4.0274   58.534   3.8676   80.932   2.4881   75.644   2.5565 5.287468 3.567401 
1 1 1   30    2   19 o   36.214   2.3043   13.747   1.1663   12.423   2.4484   14.951   2.2272   34.399   3.5588   38.030   2.9282 -3.631313 4.608650 
1 1 1   30    2   20 o   21.473   3.3000   5.2313   0.9729   4.6633   2.0306   5.7539   1.8678   20.134   5.0477   22.812   4.2522 -2.678385 6.600038 
1 1 1   30    2   21 o   59.086   1.8678   36.031   1.5582   33.125   2.9983   39.174   3.2440   56.605   2.6484   61.567   2.6345 -4.962059 3.735630 
1 1 1   30    2   22 o   19.799   4.2484   4.7663   1.2933   4.8261   2.5805   4.7063   2.5928   19.925   5.9920   19.673   6.0244 0.2522621 8.496884 
1 1 1   30    2   23 f   12.159   3.4615   1.1327   0.9015   1.1151   1.6097   1.1551   2.0490   11.733   4.6402   12.584   5.1378 -0.8509340 6.923038 
1 1 1   30    2   24 o   11.673   3.6733  -0.2876   1.2350   0.8202   1.9907  -2.0982   3.2532   11.882   4.9782   11.465   5.4028 0.4174089 7.346617 
1 1 1   30    2   25 o   18.178   4.2079   4.2172   1.2224   4.6725   2.8877   3.8830   2.1197   18.734   6.4064   17.623   5.4575 1.111391 8.415836 
1 1 1   30    2   26 o   28.486   3.6493   9.8415   1.4261   12.199   3.0106   7.7199   2.7095   32.341   4.6544   24.630   5.6220 7.710396 7.298672 
1 1 1   30    2   27 o   14.176   4.2590   1.7059   1.4668   2.1473   2.3900   1.0045   3.7970   14.139   5.6342   14.213   6.3884 -0.7411003E-01 8.517979 
1 1 1   30    3    0 o   15.726   3.5229   2.0777   1.0374   4.1595   1.8954  -0.4393   2.2917   19.751   4.8315   11.700   5.1282 8.050264 7.045743 
1 1 1   30    3    1 o   61.228   1.6266   37.912   1.3965   41.113   2.6911   34.459   2.9030   63.958   2.1038   58.497   2.4814 5.461300 3.253146 
1 1 1   30    3    2 o   79.916   1.5983   64.232   1.8059   63.787   3.5574   64.690   3.6680   79.640   2.2334   80.191   2.2870 -0.5508118 3.196644 
1 1 1   30    3    3 o   89.088   1.5543   79.549   1.9473   75.719   3.6219   84.004   4.2117   86.800   2.0863   91.376   2.3046 -4.575768 3.108688 
1 1 1   30    3    4 o   72.575   1.6097   52.929   1.6365   52.227   3.0198   53.760   3.5727   72.084   2.0946   73.067   2.4448 -0.9828033 3.219425 
1 1 1   30    3    5 o   34.614   2.2310   12.311   1.0680   14.392   2.0521   10.052   2.2272   37.766   2.7169   31.462   3.5395 6.303610 4.462009 
1 1 1   30    3    6 o   12.999   3.6062   0.9881   0.9679   0.3133   1.7603   1.8125   2.1504   11.242   4.6938   14.757   5.4761 -3.515110 7.212484 
1 1 1   30    3    7 o   58.592   1.6755   34.653   1.3846   33.113   2.8385   36.121   2.7034   57.298   2.4770   59.887   2.2571 -2.588844 3.351079 
1 1 1   30    3    8 f   80.747   1.4343   65.935   1.6257   57.563   3.2840   74.143   3.2195   75.609   2.1717   85.885   1.8743 -10.27592 2.868644 
1 1 1   30    3    9 f   55.466   1.6106   30.853   1.2491   32.889   2.7863   29.199   2.2641   57.083   2.4406   53.850   2.1022 3.232655 3.221120 
1 1 1   30    3   10 o   34.890   2.4598   12.438   1.1942   15.931   2.5467   9.3542   2.2487   39.558   3.2189   30.222   3.7203 9.336205 4.919561 
1 1 1   30    3   11 o   12.783   3.6794   0.7987   1.0283   0.4946   1.8493   1.1796   2.3163   11.703   4.8440   13.864   5.5396 -2.160509 7.358778 
1 1 1   30    3   12 f   84.785   1.6622   72.875   1.9850   69.016   4.0950   76.505   3.8523   82.547   2.4804   87.023   2.2134 -4.476189 3.324362 
1 1 1   30    3   13 o   26.040   2.7828   7.0280   1.0237   7.3667   2.0429   6.6877   2.0521   26.694   3.8264   25.387   4.0417 1.307747 5.565675 
1 1 1   30    3   14 o   57.372   1.6080   32.665   1.2713   38.941   3.0597   28.204   2.1750   61.921   2.4706   52.822   2.0588 9.099178 3.215996 
1 1 1   30    3   15 o   22.192   3.7994   5.5344   1.2047   7.2223   2.4453   3.8953   2.3747   25.651   4.9428   18.732   5.7714 6.919538 7.598737 
1 1 1   30    3   16 o   68.592   1.6859   47.630   1.6262   55.797   3.4867   40.492   3.0474   74.093   2.3529   63.092   2.4151 11.00159 3.371774 
1 1 1   30    3   17 o   20.934   3.9737   4.9724   1.2262   3.5482   2.3624   6.5096   2.5498   17.891   5.7930   23.977   5.4407 -6.086164 7.947313 
1 1 1   30    3   18 o   13.950   3.5354   1.7037   0.9543   2.8539   1.7633   0.3471   2.0797   16.095   4.9763   11.806   5.0234 4.289181 7.070875 
1 1 1   30    3   19 o   24.131   3.7461   6.6726   1.2690   7.9196   2.4238   5.3023   2.6634   27.085   4.4745   21.177   6.0093 5.907595 7.492135 
1 1 1   30    3   20 o   45.849   1.8238   21.656   1.1765   18.653   2.2917   24.825   2.4177   42.519   2.6949   49.179   2.4580 -6.659660 3.647538 
1 1 1   30    3   21 o   20.695   4.2734   5.2054   1.3698   6.5464   2.7003   3.8246   2.7802   23.345   5.8016   18.044   6.2761 5.300568 8.546820 
1 1 1   30    3   22 o   38.531   2.6501   15.888   1.4432   16.699   2.9460   15.108   2.8293   39.509   3.7284   37.553   3.7670 1.955067 5.300124 
1 1 1   30    3   23 o   29.986   2.6098   9.6890   1.1004   9.3450   2.0552   10.085   2.3685   29.538   3.4788   30.433   3.8913 -0.8951969 5.219650 
1 1 1   30    3   24 o   19.088   3.6863   4.3646   0.9962   4.9490   2.4023   3.9506   1.7019   19.858   5.7306   18.318   4.6384 1.539896 7.372553 
1 1 1   30    3   25 o   18.921   3.7611   4.4218   1.0344   4.6387   2.3777   4.2547   1.8309   19.048   5.7565   18.794   4.8421 0.2535782 7.522210 
1 1 1   30    3   26 o   9.3692   3.1140  -2.6859   1.1025  -5.6003   2.0890   0.5714   2.3347   6.7920   3.4177   11.946   5.2065 -5.154502 6.228003 
1 1 1   30    3   27 o   28.397   3.0090   9.3443   1.1608   7.5172   2.2794   11.240   2.3654   25.007   4.7297   31.786   3.7209 -6.778107 6.017919 
1 1 1   30    4    0 o   58.100   1.7276   34.038   1.4148   35.310   2.7433   32.683   2.9215   59.242   2.3153   56.957   2.5646 2.284977 3.455133 
1 1 1   30    4    1 o   96.549   1.7264   93.751   2.3549   98.365   4.8783   89.444   4.5527   98.837   2.4679   94.262   2.4149 4.574615 3.452856 
1 1 1   30    4    2 o   80.613   1.4920   65.273   1.6998   67.526   3.4959   63.142   3.3085   81.961   2.1327   79.265   2.0870 2.696411 2.983947 
1 1 1   30    4    3 o   70.708   1.5613   50.080   1.5457   47.948   2.8232   52.660   3.4161   69.079   2.0434   72.336   2.3612 -3.257271 3.122672 
1 1 1   30    4    4 o   38.052   2.2780   14.658   1.2257   14.417   2.4545   14.899   2.4484   37.735   3.2524   38.370   3.1905 -0.6349106 4.556015 
1 1 1   30    4    5 o   76.335   1.8058   58.751   1.9466   58.859   3.7786   58.635   4.0151   76.427   2.4720   76.243   2.6331 0.1847839 3.611648 
1 1 1   30    4    6 o   79.440   1.5292   63.503   1.7180   62.958   3.4253   64.051   3.4468   79.097   2.1652   79.782   2.1601 -0.6852188 3.058495 
1 1 1   30    4    7 o   13.381   3.4626   1.5081   0.8603   1.1766   1.6742   1.8586   1.7695   12.574   4.7915   14.188   5.0000 -1.613957 6.925172 
1 1 1   30    4    8 o   52.247   1.5638   27.342   1.1483   30.007   2.5098   25.095   2.1166   54.565   2.2998   49.929   2.1196 4.636341 3.127611 
1 1 1   30    4    9 o   22.685   2.7729   5.4736   0.8437   4.3039   1.7879   6.5188   1.5974   20.037   4.5622   25.332   3.1530 -5.294884 5.545749 
1 1 1   30    4   10 o   18.289   2.9992   3.2251   0.8741   6.6724   2.0337   0.6267   1.5329   25.474   3.9917   11.104   4.4775 14.37020 5.998427 
1 1 1   30    4   11 o   11.413   3.5925  -0.6991   1.1602  -0.1628   2.0429  -1.4039   2.6849   11.253   4.8869   11.574   5.2671 -0.3206749 7.184937 
1 1 1   30    4   12 o   30.583   2.7936   9.7847   1.1794   7.2745   2.3255   12.368   2.3931   26.433   4.3988   34.733   3.4450 -8.299393 5.587240 
1 1 1   30    4   13 o   19.097   3.7065   3.9954   1.0203   4.0581   1.8033   3.9137   2.3501   19.284   4.7097   18.909   5.7246 0.3747692 7.412963 
1 1 1   30    4   14 o   38.520   1.8698   15.187   1.0082   17.950   2.0459   12.503   1.9876   42.045   2.4331   34.994   2.8399 7.050117 3.739602 
1 1 1   30    4   15 o   36.490   2.0386   13.644   1.0480   15.305   2.1350   12.042   2.0582   38.709   2.7578   34.270   3.0030 4.439354 4.077146 
1 1 1   30    4   16 o   15.913   3.6489   2.7011   0.9418   2.9245   1.7848   2.4515   1.9937   16.375   4.9952   15.450   5.3205 0.9254246 7.297894 
1 1 1   30    4   17 o   33.351   2.4881   11.548   1.1537   11.839   2.5958   11.314   2.0767   33.596   3.8633   33.107   3.1363 0.4892464 4.976146 
1 1 1   30    4   18 o   71.304   1.7999   52.155   1.8076   56.479   3.5727   47.727   3.6587   74.392   2.4013   68.215   2.6818 6.176109 3.599735 
1 1 1   30    4   19 o   45.299   1.9667   21.136   1.2521   21.507   2.6880   20.813   2.3439   45.586   2.9483   45.012   2.6037 0.5741882 3.933404 
1 1 1   30    4   20 o   14.596   3.6583   2.2227   0.9467   2.1903   1.8155   2.2579   1.9784   14.443   5.0672   14.748   5.2778 -0.3047895 7.316531 
1 1 1   30    4   21 o   22.027   3.4484   5.4979   1.1734   1.8340   2.1873   9.7382   2.5313   14.108   5.4501   29.947   4.2264 -15.83925 6.896763 
1 1 1   30    4   22 o   14.955   3.7860   2.3894   1.0204   2.6604   1.8555   2.0582   2.2671   15.380   5.1354   14.530   5.5644 0.8500509 7.571946 
1 1 1   30    4   23 o   13.580   3.5623   0.6167   1.1621   3.1795   1.7050  -4.8691   3.6495   16.468   4.8522   10.692   5.2169 5.775731 7.124578 
1 1 1   30    4   24 f   22.446   4.0160   6.1796   1.2423   7.2837   2.9891   5.3944   2.1258   23.726   6.2223   21.166   5.0789 2.559225 8.031989 
1 1 1   30    4   25 o   25.785   3.8482   8.2293   1.3613   7.1424   2.7648   9.2836   2.6819   23.649   5.8664   27.921   4.9819 -4.272001 7.696364 
1 1 1   30    4   26 f   23.193   3.8428   6.7646   1.2286   6.3805   2.2456   7.2284   2.7126   22.783   5.0613   23.603   5.7836 -0.8204956 7.685554 
1 1 1   30    4   27 o   14.083   4.1110   1.5494   1.4222   2.9583   2.3378  -0.6390   3.6311   15.450   5.7144   12.716   5.9116 2.734012 8.222051 
1 1 1   30    5    0 o   63.796   1.6192   41.018   1.4479   41.976   2.7126   39.921   3.1058   64.627   2.0986   62.965   2.4663 1.661777 3.238338 
1 1 1   30    5    1 o   81.574   1.6321   66.891   1.8784   68.355   3.9383   65.556   3.5912   82.409   2.3895   80.739   2.2239 1.669632 3.264278 
1 1 1   30    5    2 o   45.355   1.7520   20.954   1.0921   18.834   2.4330   22.681   1.9814   43.203   2.8158   47.506   2.0855 -4.302914 3.503969 
1 1 1   30    5    3 o   64.115   1.5792   41.482   1.4207   43.496   2.7003   39.245   2.9983   65.792   2.0521   62.438   2.4010 3.353920 3.158496 
1 1 1   30    5    4 o   67.158   1.6032   45.342   1.5188   44.458   2.9000   46.313   3.1887   66.487   2.1809   67.829   2.3506 -1.342087 3.206445 
1 1 1   30    5    5 o  103.185   1.6231  107.070   2.3636  110.426   4.9521  104.006   4.5220  104.709   2.3647  101.661   2.2241 3.047813 3.246247 
1 1 1   30    5    6 f   46.522   1.5996   21.789   1.0467   21.707   1.9722   21.882   2.2303   46.448   2.1231   46.596   2.3932 -0.1484070 3.199174 
1 1 1   30    5    7 o   62.718   1.6279   39.507   1.4384   37.091   2.7003   42.261   3.0781   60.688   2.2247   64.748   2.3770 -4.059525 3.255708 
1 1 1   30    5    8 o   36.510   2.0372   13.280   1.0230   11.953   1.7541   15.136   2.4545   34.406   2.5491   38.613   3.1784 -4.207115 4.074319 
1 1 1   30    5    9 o   68.513   1.5942   46.901   1.5321   40.341   2.7924   54.875   3.3946   63.265   2.2069   73.761   2.3011 -10.49597 3.188333 
1 1 1   30    5   10 o   55.469   1.7612   31.621   1.3491   37.442   2.6020   25.353   2.8017   60.939   2.1349   49.999   2.8017 10.94027 3.522406 
1 1 1   30    5   11 o   13.078   3.8998   0.2723   1.2574   1.1305   2.3040  -0.7588   2.7679   13.752   5.5124   12.405   5.5180 1.347186 7.799688 
1 1 1   30    5   12 o   66.142   1.5019   44.060   1.4016   47.945   2.9583   40.563   2.6634   68.899   2.1469   63.386   2.1010 5.512436 3.003842 
1 1 1   30    5   13 o   99.813   1.6489  100.774   2.3233  104.571   4.8599   97.296   4.4513  101.579   2.3922   98.047   2.2700 3.532112 3.297779 
1 1 1   30    5   14 o   9.5487   3.0590  -0.8978   0.8325  -1.6005   1.3763   0.1782   2.1074   7.3259   3.4768   11.772   5.0341 -4.445718 6.118061 
1 1 1   30    5   15 o   79.835   1.7150   64.826   1.9202   64.331   4.1349   65.255   3.5850   79.452   2.6021   80.218   2.2345 -0.7663803 3.429909 
1 1 1   30    5   16 o   46.617   2.1252   22.319   1.3995   22.604   2.8877   22.051   2.7156   46.874   3.0802   46.359   2.9289 0.5147476 4.250456 
1 1 1   30    5   17 o   14.139   3.5940   1.8798   0.9252   1.2042   1.7357   2.6511   1.9814   12.483   4.8482   15.796   5.3068 -3.312903 7.187994 
1 1 1   30    5   18 o   41.530   2.3344   17.873   1.3612   18.715   2.9614   17.157   2.5190   42.336   3.4975   40.724   3.0928 1.611847 4.668813 
1 1 1   30    5   19 o   40.944   1.8937   17.310   1.0888   19.983   2.2118   14.718   2.1443   44.141   2.5054   37.748   2.8403 6.393288 3.787379 
1 1 1   30    5   20 o   24.886   3.9325   7.2519   1.3456   7.2714   2.8570   7.2346   2.5436   24.726   5.8594   25.047   5.2465 -0.3207512 7.865044 
1 1 1   30    5   21 o   48.241   2.1288   24.272   1.4492   24.511   3.0198   24.051   2.7863   48.396   3.1199   48.086   2.8972 0.3096504 4.257638 
1 1 1   30    5   22 o   12.757   3.6360   1.2266   1.0070   1.2995   2.1289   1.1612   1.9108   13.057   5.2719   12.456   5.0088 0.6015396 7.271938 
1 1 1   30    5   23 o   25.148   3.4685   7.4567   1.1390   6.5249   2.7556   8.1131   1.9415   22.813   5.9704   27.483   3.5322 -4.669790 6.937017 
1 1 1   30    5   24 o   13.992   4.0072   1.7760   1.2319   1.9599   2.3470   1.5729   2.5928   14.132   5.5984   13.853   5.7347 0.2790375 8.014322 
1 1 1   30    5   25 o   23.367   3.8575   6.7431   1.2269   6.6908   2.1350   6.8137   2.8846   23.904   4.6311   22.830   6.1705 1.073969 7.715028 
1 1 1   30    5   26 o   14.827   3.9761   2.1225   1.2069   3.1979   1.7172  -0.4209   4.0612   16.151   4.8943   13.503   6.2677 2.647615 7.952253 
1 1 1   30    5   27 o   23.000   3.8524   6.8890   1.2590   8.4664   2.4207   5.1794   2.6235   26.528   4.7329   19.471   6.0799 7.057215 7.704875 
1 1 1   30    6    0 o   68.184   1.5958   46.585   1.5329   43.134   2.8723   50.534   3.2870   65.497   2.1927   70.870   2.3191 -5.373383 3.191550 
1 1 1   30    6    1 o   35.623   1.8184   12.949   0.8985   15.759   1.7910   10.119   1.8033   39.582   2.2623   31.664   2.8475 7.918190 3.636793 
1 1 1   30    6    2 o   41.735   1.8524   17.464   1.0875   15.962   2.0152   19.225   2.3624   39.806   2.5313   43.663   2.7052 -3.856327 3.704826 
1 1 1   30    6    3 o   54.170   1.6563   29.517   1.2680   31.239   2.5989   27.875   2.4760   55.714   2.3324   52.626   2.3525 3.087978 3.312690 
1 1 1   30    6    4 o   62.769   1.4844   39.568   1.3018   40.117   2.8723   39.113   2.3808   63.137   2.2747   62.400   1.9077 0.7367706 2.968735 
1 1 1   30    6    5 o  131.409   1.8389  174.328   3.4113  170.806   7.0103  177.666   6.6447  130.073   2.6948  132.745   2.5028 -2.672577 3.677747 
1 1 1   30    6    6 o   47.534   1.9467   23.055   1.2754   16.322   2.4422   30.416   2.6696   40.143   3.0419   54.926   2.4302 -14.78298 3.893457 
1 1 1   30    6    7 o   11.456   3.5288  -0.2660   1.0676  -0.3809   2.0275  -0.1382   2.2548   10.992   4.8206   11.920   5.1547 -0.9282408 7.057594 
1 1 1   30    6    8 o   16.057   3.8869   2.5060   1.0685   2.1289   2.1873   2.8662   2.0890   15.368   5.5445   16.746   5.4489 -1.377376 7.773795 
1 1 1   30    6    9 o   21.678   3.6695   5.1038   1.1159   5.9105   2.2456   4.3069   2.2180   23.426   4.9465   19.930   5.4215 3.495502 7.338988 
1 1 1   30    6   10 o   51.401   1.7981   26.691   1.3012   27.522   2.7771   25.958   2.4484   52.123   2.6640   50.678   2.4156 1.444283 3.596110 
1 1 1   30    6   11 o   41.708   1.8908   17.526   1.0947   16.626   1.9415   18.690   2.5098   40.546   2.3942   42.871   2.9272 -2.324993 3.781644 
1 1 1   30    6   12 f   30.428   2.8467   9.5907   1.2228   8.7675   2.3931   10.451   2.5006   29.069   4.1163   31.787   3.9334 -2.718355 5.693432 
1 1 1   30    6   13 o   50.760   1.9464   26.224   1.3692   26.302   3.0966   26.161   2.4545   50.725   3.0523   50.796   2.4161 -0.7015610E-01 3.892808 
1 1 1   30    6   14 o   47.878   1.9579   23.298   1.3189   27.052   2.8262   20.014   2.4730   51.486   2.7446   44.270   2.7931 7.216862 3.915897 
1 1 1   30    6   15 o   13.313   3.7086   1.2479   1.0329   1.5698   1.9722   0.8940   2.1688   13.696   5.2059   12.929   5.2835 0.7666559 7.417285 
1 1 1   30    6   16 o   34.325   2.2977   12.420   1.0446   10.807   2.4945   13.581   1.7971   32.137   3.8810   36.514   2.4609 -4.376614 4.595422 
1 1 1   30    6   17 o   71.434   1.7778   52.075   1.7943   55.594   3.6864   48.737   3.4959   73.793   2.4978   69.074   2.5306 4.719055 3.555653 
1 1 1   30    6   18 o   39.924   2.2972   16.676   1.2796   14.862   2.6880   18.324   2.4422   37.683   3.5666   42.164   2.8961 -4.480633 4.594334 
1 1 1   30    6   19 o   15.873   3.6442   2.4131   1.0147   0.4977   1.8002   4.8875   2.3255   11.282   4.7307   20.464   5.5445 -9.182667 7.288405 
1 1 1   30    6   20 o   38.561   2.3311   15.540   1.2666   17.375   2.7064   13.925   2.3808   40.676   3.3268   36.446   3.2662 4.229851 4.662186 
1 1 1   30    6   21 o   23.217   3.2744   6.0449   1.0297   6.9366   2.2764   5.3084   1.8801   24.727   4.7734   21.707   4.4834 3.019722 6.548760 
1 1 1   30    6   22 o   29.653   2.6714   9.4815   1.1142   8.3005   2.2026   10.691   2.2548   27.664   3.9811   31.641   3.5631 -3.977617 5.342716 
1 1 1   30    6   23 o   15.668   4.1807   2.6858   1.2513   3.2809   2.7924   2.2026   2.2671   16.750   6.2354   14.586   5.5706 2.164718 8.361332 
1 1 1   30    6   24 o   17.171   3.9805   3.5873   1.1449   4.9091   2.4023   2.3839   2.1873   19.666   5.7486   14.676   5.5075 4.990002 7.961092 
1 1 1   30    6   25 o   9.3335   3.0818  -1.4072   0.9268  -2.5498   1.5421   0.3133   2.3224   6.9010   3.3718   11.766   5.1597 -4.864955 6.163683 
1 1 1   30    6   26 o   57.089   2.0570   34.676   1.6526   36.406   3.5482   33.168   3.0935   58.246   3.0458   55.931   2.7654 2.314861 4.113964 
1 1 1   30    6   27 o   14.089   4.0669   2.0430   1.2572   2.7218   2.8815   1.5176   2.2303   15.219   6.1380   12.958   5.3370 2.260336 8.133796 
1 1 1   30    7    0 o  115.861   1.6950  134.257   2.7398  144.221   6.1809  126.324   4.9213  119.637   2.5832  112.086   2.1954 7.551247 3.390040 
1 1 1   30    7    1 o   73.490   1.5327   53.416   1.5571   61.772   3.6895   47.315   2.6941   78.346   2.3546   68.634   1.9627 9.711975 3.065316 
1 1 1   30    7    2 o   68.162   1.5447   46.731   1.4857   46.372   3.0812   47.066   2.8692   67.894   2.2691   68.430   2.0965 -0.5361404 3.089363 
1 1 1   30    7    3 o   39.785   2.0452   15.693   1.1200   18.285   2.6941   13.849   1.9169   42.504   3.1693   37.065   2.5859 5.439445 4.090377 
1 1 1   30    7    4 o   37.889   2.3339   14.519   1.2453   16.684   2.6296   12.571   2.3654   40.576   3.2404   35.203   3.3597 5.372738 4.667758 
1 1 1   30    7    5 o  157.975   1.9788  252.301   4.4126  249.133   9.1054  255.280   8.5617  156.950   2.9007  158.999   2.6924 -2.048233 3.957658 
1 1 1   30    7    6 o   60.224   1.7514   36.445   1.4645   37.841   3.3300   35.349   2.6143   61.196   2.7208   59.252   2.2061 1.943699 3.502785 
1 1 1   30    7    7 o   44.236   1.8387   19.709   1.1289   20.254   2.5620   19.280   2.0183   44.735   2.8636   43.738   2.3073 0.9970551 3.677462 
1 1 1   30    7    8 o   60.036   1.5998   36.574   1.3452   31.500   2.7310   41.500   2.6511   55.865   2.4443   64.207   2.0645 -8.341854 3.199522 
1 1 1   30    7    9 o   44.888   1.7105   20.423   1.0739   19.470   2.3071   21.252   2.0091   43.864   2.6298   45.911   2.1880 -2.046478 3.421001 
1 1 1   30    7   10 o   95.420   1.6962   91.757   2.2826  101.573   4.8292   82.959   4.3284  100.240   2.4088   90.599   2.3888 9.640884 3.392433 
1 1 1   30    7   11 o   39.262   2.2168   15.897   1.1996   14.205   2.6388   17.308   2.1995   37.217   3.5452   41.306   2.6625 -4.088840 4.433663 
1 1 1   30    7   12 o   35.336   2.4460   13.120   1.1655   14.908   2.0951   10.878   2.6266   38.288   2.7360   32.384   4.0553 5.904121 4.891954 
1 1 1   30    7   13 o   20.216   4.0437   4.5423   1.2064   4.8292   2.5068   4.2762   2.3255   20.792   5.8074   19.641   5.6286 1.150547 8.087477 
1 1 1   30    7   14 o   19.051   3.0563   3.9554   0.9476   0.6236   1.9968   6.9642   1.8033   12.142   5.0300   25.959   3.4733 -13.81723 6.112612 
1 1 1   30    7   15 o   64.940   1.7282   42.869   1.5776   42.532   2.9614   43.254   3.3761   64.734   2.2874   65.145   2.5912 -0.4112244 3.456366 
1 1 1   30    7   16 o   37.432   2.3892   14.497   1.2616   12.982   2.4330   16.128   2.6204   35.381   3.4384   39.483   3.3184 -4.102692 4.778492 
1 1 1   30    7   17 o   30.301   2.8566   9.8196   1.1712   8.7890   2.6911   10.614   2.0736   28.589   4.7065   32.013   3.2387 -3.423891 5.713183 
1 1 1   30    7   18 o   48.271   1.8683   23.759   1.2681   27.258   2.7587   20.782   2.3470   51.524   2.6771   45.019   2.6067 6.504250 3.736507 
1 1 1   30    7   19 o   29.560   2.6575   9.2273   1.1068   8.1162   2.0920   10.476   2.3501   27.667   3.7807   31.453   3.7358 -3.786190 5.315095 
1 1 1   30    7   20 o   37.482   2.1431   14.677   1.1303   15.280   2.1750   14.024   2.3531   38.383   2.8333   36.582   3.2163 1.800713 4.286252 
1 1 1   30    7   21 o   29.809   2.5832   9.4506   1.0861   9.5662   2.0982   9.3266   2.2518   30.076   3.4881   29.542   3.8111 0.5343742 5.166378 
1 1 1   30    7   22 o   38.844   2.4201   15.763   1.3073   19.848   3.0382   12.678   2.2948   43.109   3.5239   34.578   3.3182 8.530216 4.840296 
1 1 1   30    7   23 o   13.224   3.7403   0.0880   1.3157   3.0044   2.1074  -4.7585   3.5021   16.001   5.4729   10.447   5.0996 5.554278 7.480522 
1 1 1   30    7   24 o   19.723   3.8608   4.9615   1.1683   6.1102   2.0367   3.4161   2.7402   22.798   4.6281   16.648   6.1809 6.149981 7.721571 
1 1 1   30    7   25 o   54.042   2.2452   31.474   1.6906   27.218   3.5051   35.439   3.2655   50.111   3.4974   57.974   2.8164 -7.863171 4.490411 
1 1 1   30    7   26 o   11.303   3.7414  -1.1868   1.4369  -0.3994   2.3316  -2.4515   3.7448   10.829   4.9229   11.777   5.6354 -0.9478302 7.482825 
1 1 1   30    7   27 o   17.634   4.0813   4.1551   1.2143   4.9213   2.2088   3.2195   2.6972   19.428   5.4594   15.839   6.0682 3.589779 8.162590 
1 1 1   30    8    0 o   41.421   1.7980   17.135   1.0414   15.584   1.8739   19.074   2.3439   39.349   2.3811   43.493   2.6946 -4.143944 3.595937 
1 1 1   30    8    1 o  122.924   1.7553  151.995   3.0474  145.493   5.8675  159.022   6.3406  120.206   2.4406  125.641   2.5233 -5.434959 3.510501 
1 1 1   30    8    2 o  155.865   2.0073  245.120   4.4221  254.113   9.0839  236.590   8.6170  158.637   2.8631  153.094   2.8143 5.542145 4.014663 
1 1 1   30    8    3 f   17.041   3.4191   2.9566   0.9605   4.6356   1.7541   0.9247   2.1228   20.915   4.3388   13.166   5.2855 7.749011 6.838278 
1 1 1   30    8    4 f   87.047   1.4694   76.094   1.8034   73.848   3.4222   78.597   3.8123   85.710   1.9964   88.384   2.1567 -2.674561 2.938859 
1 1 1   30    8    5 o  153.152   1.8728  236.884   4.0550  231.481   8.1439  242.242   8.0763  151.389   2.6897  154.915   2.6067 -3.525604 3.745572 
1 1 1   30    8    6 o   86.959   1.4967   76.036   1.8391   72.505   3.5666   79.795   3.7970   84.881   2.1009   89.037   2.1322 -4.156448 2.993391 
1 1 1   30    8    7 o   23.658   2.8642   5.8874   0.9224   7.1363   1.8493   4.6449   1.8401   26.472   3.4930   20.844   4.5402 5.627716 5.728414 
1 1 1   30    8    8 f   26.836   2.6773   7.3303   1.0091   6.1163   1.8801   8.7368   2.1780   24.441   3.8462   29.232   3.7255 -4.791140 5.354662 
1 1 1   30    8    9 o   57.556   1.7735   33.519   1.4417   32.732   2.9430   34.274   2.8262   56.873   2.5873   58.239   2.4264 -1.365776 3.547056 
1 1 1   30    8   10 o   97.589   1.5454   96.227   2.1224   98.396   4.0489   93.837   4.4605   98.799   2.0490   96.378   2.3141 2.421463 3.090891 
1 1 1   30    8   11 o   33.621   2.5346   11.613   1.1905   11.560   2.6081   11.658   2.1903   33.469   3.8963   33.772   3.2428 -0.3031120 5.069208 
1 1 1   30    8   12 o   15.607   3.7349   2.4502   0.9596   2.6051   2.2825   2.3378   1.6558   16.209   5.6820   15.005   4.8491 1.204492 7.469882 
1 1 1   30    8   13 o   24.860   2.5345   6.4039   0.8859   6.9734   1.7388   5.8122   1.8063   26.043   3.3383   23.676   3.8146 2.366049 5.069074 
1 1 1   30    8   14 o   55.421   1.7720   31.267   1.3867   33.746   2.8140   28.858   2.7341   57.612   2.4422   53.230   2.5682 4.381458 3.543944 
1 1 1   30    8   15 o   22.511   3.2491   5.6548   0.9608   4.5128   2.3439   6.4481   1.6282   20.011   5.6242   25.010   3.2550 -4.999407 6.498198 
1 1 1   30    8   16 o   38.400   2.1726   15.192   1.1794   15.108   2.3900   15.274   2.3286   38.277   3.1220   38.523   3.0223 -0.2461929 4.345258 
1 1 1   30    8   17 f   64.001   1.6043   41.588   1.4463   43.715   3.0904   39.718   2.7187   65.490   2.3595   62.513   2.1745 2.976479 3.208692 
1 1 1   30    8   18 o   20.359   3.2186   4.5668   1.0276   8.0947   2.1381   1.3025   1.9784   27.671   3.8634   13.046   5.1490 14.62490 6.437202 
1 1 1   30    8   19 o   23.520   3.1964   5.8803   1.0226   10.024   2.5283   3.0659   1.7172   30.561   4.1364   16.479   4.8742 14.08250 6.392764 
1 1 1   30    8   20 o   27.367   2.7304   8.0182   1.0518   9.1699   2.1750   6.9396   2.0367   29.341   3.7063   25.393   4.0104 3.948641 5.460812 
1 1 1   30    8   21 o   17.671   4.3481   3.6152   1.3355   3.4406   2.7371   3.7816   2.6081   17.385   6.2093   17.957   6.0884 -0.5722427 8.696260 
1 1 1   30    8   22 o   18.219   3.7829   3.8813   1.1744   6.0211   2.2118   1.4592   2.5037   22.644   5.0168   13.794   5.6634 8.850297 7.565899 
1 1 1   30    8   23 o   25.049   3.3831   7.1367   1.1650   5.5757   2.0859   9.1115   2.6388   21.729   4.9144   28.370   4.6508 -6.641327 6.766141 
1 1 1   30    8   24 o   45.937   1.9950   22.341   1.2897   21.476   2.6880   23.138   2.4791   44.927   2.9915   46.946   2.6404 -2.019028 3.990075 
1 1 1   30    8   25 o   23.737   3.8479   6.7504   1.2675   10.850   3.0935   3.9045   2.1473   29.815   5.3850   17.659   5.4978 12.15555 7.695752 
1 1 1   30    8   26 o   36.824   2.4261   14.975   1.2060   13.680   2.7924   15.959   2.1228   34.834   4.0082   38.815   2.7345 -3.980854 4.852126 
1 1 1   30    8   27 o   19.350   3.9609   4.9538   1.4679   0.3256   3.9629   7.6769   2.3316   13.655   6.2810   25.044   4.8273 -11.38932 7.921736 
1 1 1   30    9    0 o   62.682   1.6623   39.494   1.4719   41.917   3.0536   37.239   2.8416   64.533   2.3659   60.830   2.3357 3.703003 3.324566 
1 1 1   30    9    1 o   49.710   1.7919   24.825   1.2551   26.474   2.6819   23.375   2.3593   51.245   2.6167   48.176   2.4486 3.068962 3.583723 
1 1 1   30    9    2 o   45.181   1.8778   20.612   1.1767   20.773   2.1197   20.410   2.6450   45.424   2.3332   44.938   2.9430 0.4868965 3.755639 
1 1 1   30    9    3 o  108.741   1.5883  119.055   2.4415  115.406   4.8906  122.692   4.8753  107.065   2.2840  110.417   2.2076 -3.352760 3.176504 
1 1 1   30    9    4 o   29.563   2.7737   9.0103   1.1420   10.675   2.2671   7.3206   2.3009   32.404   3.4982   26.721   4.3054 5.682631 5.547440 
1 1 1   30    9    5 o   97.095   1.6284   94.988   2.2352   94.485   4.5312   95.478   4.4114   96.829   2.3398   97.360   2.2655 -0.5304947 3.256859 
1 1 1   30    9    6 o   67.437   1.5236   45.834   1.4174   45.419   3.2410   46.157   2.5190   67.107   2.4148   67.767   1.8586 -0.6598511 3.047206 
1 1 1   30    9    7 o   39.037   2.2470   15.588   1.2122   14.503   2.6911   16.478   2.2057   37.713   3.5678   40.361   2.7325 -2.647766 4.493957 
1 1 1   30    9    8 o   73.024   1.6993   53.527   1.7315   57.225   3.8984   50.571   3.1150   75.223   2.5912   70.825   2.1991 4.397400 3.398584 
1 1 1   30    9    9 o   73.957   1.5895   54.892   1.6463   59.130   3.6557   51.419   2.9952   76.495   2.3895   71.419   2.0969 5.076462 3.179095 
1 1 1   30    9   10 f   76.800   1.5033   59.503   1.6327   60.405   3.2870   58.614   3.2440   77.379   2.1240   76.221   2.1280 1.157036 3.006639 
1 1 1   30    9   11 o   58.666   1.7927   35.005   1.4779   36.778   2.8324   33.070   3.0904   60.282   2.3493   57.050   2.7085 3.231449 3.585409 
1 1 1   30    9   12 f   31.340   2.9651   11.108   1.1375   15.065   2.1043   6.4512   2.4760   38.477   2.7345   24.204   5.2620 14.27327 5.930123 
1 1 1   30    9   13 o   61.714   1.7920   38.735   1.5611   38.643   3.2317   38.821   3.0198   61.606   2.6229   61.821   2.4423 -0.2152443 3.583947 
1 1 1   30    9   14 o   43.493   1.8413   19.320   1.1280   18.245   2.3224   20.337   2.1934   42.267   2.7473   44.719   2.4524 -2.452118 3.682672 
1 1 1   30    9   15 o   76.940   1.7464   60.105   1.8900   63.145   4.0765   57.477   3.5236   78.680   2.5906   75.200   2.3428 3.479515 3.492833 
1 1 1   30    9   16 o   48.060   1.8148   23.406   1.1686   24.622   2.9215   22.595   1.9476   48.914   2.9864   47.207   2.0629 1.706757 3.629568 
1 1 1   30    9   17 o   31.771   2.4010   10.587   1.0645   11.827   2.0521   9.2498   2.2118   33.846   3.0315   29.695   3.7242 4.150812 4.802049 
1 1 1   30    9   18 o   35.291   2.5642   12.807   1.2229   14.930   3.0812   11.409   2.0275   37.409   4.1183   33.173   3.0560 4.236080 5.128335 
1 1 1   30    9   19 o   25.030   3.0994   6.7798   1.0589   5.0688   1.8954   8.9457   2.3992   21.214   4.5968   28.846   4.1587 -7.631355 6.198877 
1 1 1   30    9   20 o   27.119   3.3998   8.2581   1.2767   8.8136   2.6020   7.7230   2.5068   28.281   4.6002   25.958   5.0072 2.323532 6.799560 
1 1 1   30    9   21 o   35.048   2.6210   13.107   1.2904   13.127   2.4269   13.084   2.7556   35.227   3.4446   34.870   3.9513 0.3573112 5.241943 
1 1 1   30    9   22 o   49.911   1.7914   26.121   1.2413   29.841   2.3839   22.078   2.5897   53.873   2.2125   45.949   2.8180 7.924488 3.582797 
1 1 1   30    9   23 o   36.274   2.8056   14.715   1.3436   12.700   3.1764   16.192   2.3286   33.367   4.7598   39.180   2.9716 -5.813061 5.611271 
1 1 1   30    9   24 o   14.294   3.7673   2.2147   1.0245   3.1457   2.2426   1.4316   1.8862   16.015   5.6304   12.573   5.0068 3.442445 7.534548 
1 1 1   30    9   25 o   40.169   2.2021   17.235   1.2437   18.033   2.6819   16.546   2.3194   40.888   3.2795   39.450   2.9396 1.438477 4.404124 
1 1 1   30    9   26 o   10.487   3.2855  -0.1043   0.9795  -0.9738   1.8739   0.8479   2.0521   9.1853   4.2612   11.789   5.0020 -2.603322 6.570983 
1 1 1   30    9   27 o   13.585   4.1973   0.3015   1.6443  -5.1149   5.6494   2.5252   2.3194   12.682   6.2457   14.488   5.6090 -1.806049 8.394670 
1 1 1   30   10    0 o   73.448   1.5073   54.112   1.5614   60.239   3.2840   48.559   2.9768   77.404   2.1213   69.492   2.1418 7.911499 3.014525 
1 1 1   30   10    1 f  105.094   1.5783  111.504   2.3280  105.317   4.9029  117.098   4.4329  102.259   2.3973  107.929   2.0536 -5.670067 3.156646 
1 1 1   30   10    2 o   55.884   1.6823   31.379   1.3222   36.799   2.8017   26.536   2.5037   60.452   2.3172   51.315   2.4395 9.137058 3.364639 
1 1 1   30   10    3 o   98.679   1.6677   97.992   2.3245   93.905   4.4790  102.402   4.8323   96.554   2.3194  100.803   2.3969 -4.249153 3.335363 
1 1 1   30   10    4 o   33.058   2.1615   10.998   1.0045   12.623   2.1903   9.6215   1.8555   35.291   3.1032   30.824   3.0098 4.467829 4.323087 
1 1 1   30   10    5 o   91.336   1.5284   84.597   1.9461   76.855   4.1533   91.423   3.6618   87.310   2.3785   95.361   1.9200 -8.050789 3.056723 
1 1 1   30   10    6 f   18.394   3.1737   3.4898   0.9331   5.8706   1.8555   1.0813   1.8770   23.960   3.8721   12.828   5.0295 11.13185 6.347327 
1 1 1   30   10    7 o   23.765   3.2563   6.0183   1.0547   5.9597   2.0644   6.0795   2.1565   23.666   4.5232   23.863   4.6855 -0.1974316 6.512571 
1 1 1   30   10    8 o   12.585   3.6015   0.7877   0.9994   0.3963   2.1105   1.1397   1.8985   12.230   5.1251   12.940   5.0613 -0.7096853 7.203000 
1 1 1   30   10    9 o   80.675   1.7244   65.745   1.9655   62.119   3.8062   69.618   4.0643   78.381   2.4280   82.969   2.4493 -4.588127 3.448802 
1 1 1   30   10   10 o   80.441   1.6838   65.480   1.9145   63.833   3.8584   67.102   3.8001   79.418   2.4292   81.464   2.3324 -2.045898 3.367625 
1 1 1   30   10   11 o   48.081   1.9442   23.325   1.3115   26.410   2.9061   20.788   2.3900   50.924   2.8534   45.238   2.6416 5.685337 3.888422 
1 1 1   30   10   12 o   61.659   1.6509   38.569   1.4369   41.051   2.8631   36.068   2.8846   63.683   2.2479   59.636   2.4185 4.046646 3.301886 
1 1 1   30   10   13 f   40.530   2.2566   16.967   1.2515   16.300   2.8877   17.477   2.2088   39.658   3.6407   41.403   2.6674 -1.744396 4.513298 
1 1 1   30   10   14 o   63.154   1.8591   40.666   1.6603   40.673   3.2993   40.658   3.3423   63.168   2.6115   63.140   2.6468 0.2816772E-01 3.718251 
1 1 1   30   10   15 o   12.565   3.4294   1.2336   0.8652   1.3025   1.7664   1.1674   1.6957   12.765   4.9049   12.365   4.7942 0.4001789 6.858769 
1 1 1   30   10   16 f   30.753   3.0431   10.048   1.3208   9.8150   2.7126   10.270   2.5743   30.334   4.4711   31.173   4.1292 -0.8382320 6.086123 
1 1 1   30   10   17 o   36.187   2.3923   13.534   1.1672   14.242   2.8723   13.050   1.9661   36.736   3.9094   35.637   2.7585 1.098885 4.784595 
1 1 1   30   10   18 o   41.180   2.2363   17.564   1.2967   15.676   2.4207   19.741   2.7924   38.833   3.1169   43.528   3.2076 -4.695194 4.472558 
1 1 1   30   10   19 o   35.194   2.4291   13.034   1.2058   14.451   2.4730   11.686   2.3531   37.113   3.3317   33.276   3.5358 3.836952 4.858181 
1 1 1   30   10   20 o   36.100   2.4159   13.812   1.1899   13.385   2.7648   14.134   2.0890   35.307   3.9153   36.892   2.8312 -1.584133 4.831710 
1 1 1   30   10   21 o   21.119   3.5219   5.1746   1.0349   4.6234   1.9845   5.7754   2.1627   19.917   4.9881   22.322   4.9733 -2.404724 7.043777 
1 1 1   30   10   22 o   44.000   2.4045   20.758   1.4672   19.781   3.2348   21.568   2.6849   42.713   3.7867   45.288   2.9643 -2.574871 4.808949 
1 1 1   30   10   23 o   17.768   3.9350   3.8862   1.1106   4.2701   1.9999   3.4068   2.4975   18.774   5.1664   16.761   5.9368 2.012217 7.870032 
1 1 1   30   10   24 o   45.343   2.2519   21.915   1.4349   20.045   2.6450   24.134   3.1365   43.366   3.0496   47.320   3.3141 -3.953995 4.503732 
1 1 1   30   10   25 o   19.778   4.6273   5.4328   1.5057   5.3883   3.1212   5.4743   2.9092   19.605   6.6604   19.951   6.4255 -0.3457890 9.254594 
1 1 1   30   10   26 f   12.723   3.8686   0.9561   1.2523   0.2028   2.3194   1.8401   2.7218   11.434   5.0722   14.012   5.8428 -2.578090 7.737254 
1 1 1   30   11    0 o   24.382   3.3690   6.3142   1.1184   6.4328   2.1873   6.1901   2.2886   24.661   4.6058   24.103   4.9179 0.5578175 6.737907 
1 1 1   30   11    1 o   41.168   2.1719   17.478   1.2297   13.975   2.5866   20.653   2.3439   37.088   3.4871   45.247   2.5901 -8.158989 4.343837 
1 1 1   30   11    2 o  106.042   1.5897  113.428   2.3680  109.904   5.0166  116.579   4.4851  104.428   2.4019  107.656   2.0831 -3.228119 3.179381 
1 1 1   30   11    3 o   12.542   3.1698   0.2791   0.9069  -2.5037   1.8309   3.0106   1.7971   8.1803   3.9206   16.905   4.9819 -8.724283 6.339574 
1 1 1   30   11    4 o   63.535   1.5788   40.751   1.4131   36.431   2.8140   45.109   2.8385   60.122   2.3402   66.947   2.1200 -6.825733 3.157662 
1 1 1   30   11    5 o   30.898   2.0497   9.6244   0.8921   10.694   1.9139   8.6907   1.6712   32.492   2.9451   29.303   2.8515 3.188894 4.099346 
1 1 1   30   11    6 o   29.979   2.4902   9.1645   1.0550   9.0040   2.1412   9.3204   2.0797   29.706   3.6039   30.251   3.4375 -0.5446568 4.980410 
1 1 1   30   11    7 o   31.703   2.5123   10.262   1.1241   10.162   2.1627   10.371   2.3409   31.565   3.4257   31.841   3.6758 -0.2757797 5.024666 
1 1 1   30   11    8 o   31.587   2.6428   10.332   1.1619   8.9426   2.4330   11.603   2.2241   29.447   4.1312   33.728   3.2971 -4.281736 5.285660 
1 1 1   30   11    9 f   35.620   2.1206   12.897   1.0665   13.317   2.2241   12.509   2.0490   36.161   3.0753   35.078   2.9206 1.082985 4.241181 
1 1 1   30   11   10 o   20.204   3.3781   4.2661   0.9482   2.6204   1.6189   6.5925   2.2886   15.707   4.7506   24.702   4.8039 -8.995513 6.756183 
1 1 1   30   11   11 o   48.581   1.8576   23.674   1.2431   26.349   2.9522   21.728   2.1473   50.836   2.9036   46.326   2.3176 4.510239 3.715178 
1 1 1   30   11   12 o   27.418   3.1723   8.1874   1.1597   10.761   2.3286   5.6340   2.3101   32.275   3.6074   22.561   5.2194 9.713659 6.344697 
1 1 1   30   11   13 o   23.781   3.2909   6.1582   1.0602   5.9689   1.9753   6.3775   2.2886   23.486   4.3685   24.076   4.9230 -0.5899334 6.581729 
1 1 1   30   11   14 o   77.635   1.5126   60.881   1.6560   55.161   3.1365   67.280   3.5082   73.790   2.1253   81.480   2.1528 -7.690170 3.025126 
1 1 1   30   11   15 o   33.445   2.3281   11.587   1.0944   11.265   2.3101   11.876   2.0797   32.929   3.5078   33.962   3.0619 -1.033497 4.656135 
1 1 1   30   11   16 o   11.187   3.2745   0.4146   0.8641  -0.3256   1.6804   1.1981   1.7787   9.8302   4.3445   12.543   4.9004 -2.712719 6.548959 
1 1 1   30   11   17 o   20.856   3.4184   4.7100   1.1816   0.8141   2.2917   8.8566   2.4392   12.900   5.3689   28.812   4.2329 -15.91271 6.836860 
1 1 1   30   11   18 o   25.009   3.1584   6.8534   1.0934   7.4373   2.2548   6.3037   2.1228   26.275   4.2908   23.742   4.6358 2.533386 6.316793 
1 1 1   30   11   19 o   20.810   3.6570   5.0281   1.0455   4.7954   2.5620   5.1886   1.7664   20.009   5.9611   21.611   4.2379 -1.601913 7.314017 
1 1 1   30   11   20 o   15.205   3.8213   2.2858   1.1108   3.4898   1.9814   0.7496   2.5283   17.351   5.2572   13.059   5.5471 4.291859 7.642520 
1 1 1   30   11   21 o   48.451   2.2361   25.062   1.4850   21.722   3.2594   27.857   2.7279   45.067   3.6162   51.834   2.6314 -6.767345 4.472237 
1 1 1   30   11   22 o   13.968   3.9542   0.9937   1.3465   2.9829   2.1780  -2.2272   3.5267   15.989   5.5557   11.946   5.6282 4.043629 7.908370 
1 1 1   30   11   23 o   77.389   1.8734   62.324   2.0287   58.429   3.6833   67.099   4.5158   74.954   2.4571   79.824   2.8286 -4.870232 3.746748 
1 1 1   30   11   24 o   28.082   3.4208   9.2676   1.3148   10.712   2.6419   7.8367   2.6173   30.843   4.2829   25.322   5.3353 5.520517 6.841661 
1 1 1   30   11   25 o   12.156   3.7628   0.6090   1.1843   0.1720   2.0275   1.2227   2.8477   10.864   4.7907   13.448   5.8039 -2.583581 7.525655 
1 1 1   30   11   26 o   13.402   4.0018   1.4192   1.3144   2.2272   2.6757   0.6390   2.5835   14.454   5.8812   12.349   5.4286 2.104310 8.003621 
1 1 1   30   12    0 o   38.442   2.1862   14.994   1.1841   16.666   2.3931   13.357   2.3439   40.588   2.9480   36.295   3.2290 4.293205 4.372325 
1 1 1   30   12    1 o   23.459   3.5003   5.8887   1.1250   5.9197   2.2733   5.8583   2.2272   23.512   4.9859   23.405   4.9143 0.1064339 7.000665 
1 1 1   30   12    2 f   87.048   1.4946   76.266   1.8393   74.680   3.7018   77.832   3.6557   86.140   2.1487   87.957   2.0781 -1.817238 2.989222 
1 1 1   30   12    3 o   49.128   1.8896   24.499   1.3012   22.625   2.7310   26.204   2.4852   47.284   2.8879   50.973   2.4378 -3.689243 3.779272 
1 1 1   30   12    4 o   22.610   3.3357   5.4335   1.0285   4.7616   1.9200   6.2085   2.2149   21.088   4.6760   24.133   4.7584 -3.045158 6.671377 
1 1 1   30   12    5 o   72.868   1.5872   53.428   1.6333   57.323   3.4007   49.828   3.1427   75.417   2.2546   70.319   2.2346 5.098663 3.174357 
1 1 1   30   12    6 o   25.654   2.6256   6.6825   0.9455   7.4987   2.0859   6.0058   1.7295   27.054   3.8550   24.254   3.5655 2.800556 5.251116 
1 1 1   30   12    7 o   40.831   1.8996   16.718   1.0861   19.264   2.4361   14.669   1.9599   43.588   2.7945   38.075   2.5738 5.513035 3.799124 
1 1 1   30   12    8 o   12.786   3.6858   0.7107   1.0672   0.0369   2.2456   1.3210   2.0337   12.048   5.1760   13.523   5.2488 -1.474985 7.371636 
1 1 1   30   12    9 o   77.979   1.5011   60.918   1.6379   66.850   3.6649   56.125   2.9614   81.341   2.2528   74.618   1.9844 6.723854 3.002139 
1 1 1   30   12   10 o   32.050   2.9507   11.332   1.1917   7.7506   2.6450   14.269   2.1688   26.677   5.1409   37.423   2.8977 -10.74630 5.901320 
1 1 1   30   12   11 o   66.510   1.6566   44.788   1.5573   43.005   3.0382   46.664   3.1949   65.156   2.3315   67.863   2.3539 -2.706696 3.313101 
1 1 1   30   12   12 o   42.838   2.1764   18.889   1.3094   21.593   2.6388   16.226   2.5989   45.962   2.8707   39.715   3.2720 6.247589 4.352780 
1 1 1   30   12   13 o   49.059   1.8565   24.260   1.2742   29.731   2.8508   19.839   2.3040   53.999   2.6397   44.119   2.6111 9.879303 3.712929 
1 1 1   30   12   14 o   10.458   3.4849  -2.0058   1.2158  -1.4500   1.9139  -2.9737   3.3331   9.2678   4.3021   11.649   5.4835 -2.381257 6.969739 
1 1 1   30   12   15 o   63.246   1.7733   40.635   1.5785   37.417   2.9368   44.375   3.4130   60.593   2.4234   65.900   2.5895 -5.306347 3.546626 
1 1 1   30   12   16 o   44.600   2.1589   20.154   1.3385   25.461   3.1150   16.156   2.3470   49.610   3.1395   39.590   2.9642 10.02013 4.317718 
1 1 1   30   12   17 o   39.746   1.9804   16.249   1.1021   15.919   2.0275   16.641   2.4146   39.396   2.5732   40.095   3.0111 -0.6986084 3.960819 
1 1 1   30   12   18 o   30.179   2.9429   9.8115   1.2470   8.4173   2.4637   11.240   2.5252   27.867   4.4205   32.490   3.8861 -4.622921 5.885790 
1 1 1   30   12   19 o   60.905   2.0029   38.751   1.6983   35.604   3.6495   41.490   3.1764   58.332   3.1283   63.478   2.5020 -5.146278 4.005747 
1 1 1   30   12   20 o   40.769   2.4124   17.474   1.3849   20.014   2.9491   15.225   2.6112   43.569   3.3844   37.969   3.4386 5.600376 4.824761 
1 1 1   30   12   21 o   27.066   2.7152   7.9528   1.0322   7.0226   2.0767   8.8719   2.0521   25.344   4.0969   28.787   3.5643 -3.442465 5.430378 
1 1 1   30   12   22 o   27.894   3.3037   9.0040   1.2315   7.7476   2.6788   10.073   2.2794   25.315   5.4469   30.474   3.7400 -5.158447 6.607321 
1 1 1   30   12   23 o   17.187   4.6990   3.6383   1.6271   3.9721   2.7802   3.1672   3.9229   17.578   6.2599   16.796   7.0098 0.7813606 9.398088 
1 1 1   30   12   24 o   49.726   1.9812   26.087   1.3664   25.700   3.0536   26.401   2.4730   49.097   3.1097   50.354   2.4556 -1.256096 3.962343 
1 1 1   30   12   25 o   23.708   3.2458   6.6669   1.0609   5.7815   2.1658   7.5172   2.0797   21.602   5.0904   25.814   4.0283 -4.211683 6.491507 
1 1 1   30   12   26 o   18.607   3.9698   4.1025   1.5072  -2.5221   5.1610   6.8352   2.1289   13.370   6.4501   23.843   4.6295 -10.47327 7.939518 
1 1 1   30   13    0 o   40.103   1.8918   16.240   1.0725   16.426   2.1873   16.060   2.1043   40.323   2.7122   39.883   2.6381 0.4403305 3.783618 
1 1 1   30   13    1 o   53.051   1.6248   28.185   1.2053   30.321   2.6941   26.456   2.1811   54.830   2.4568   51.271   2.1270 3.558830 3.249640 
1 1 1   30   13    2 o   76.321   1.7066   58.752   1.8395   59.210   3.5819   58.270   3.7816   76.646   2.3367   75.995   2.4881 0.6506500 3.413292 
1 1 1   30   13    3 o   90.861   1.4860   83.251   1.8958   80.754   4.0274   85.472   3.5819   89.528   2.2492   92.194   1.9426 -2.665703 2.972008 
1 1 1   30   13    4 o   49.185   1.8991   24.573   1.3102   22.607   2.7341   26.382   2.5160   47.244   2.8936   51.126   2.4605 -3.882751 3.798298 
1 1 1   30   13    5 o   31.380   2.7196   10.150   1.1948   8.6876   2.4177   11.578   2.3624   29.068   4.1586   33.692   3.5059 -4.623177 5.439188 
1 1 1   30   13    6 o   47.276   1.8225   22.616   1.2180   23.402   2.4422   21.833   2.4299   48.105   2.5384   46.448   2.6158 1.657452 3.645010 
1 1 1   30   13    7 o   37.900   2.0228   14.885   1.0098   13.108   2.4576   16.125   1.7142   35.815   3.4310   39.985   2.1435 -4.170376 4.045536 
1 1 1   30   13    8 f   20.295   3.6496   4.4728   1.0348   4.6080   2.3747   4.3684   1.8340   20.491   5.6256   20.100   4.6508 0.3914433 7.299116 
1 1 1   30   13    9 o   48.680   1.8923   24.044   1.2889   24.315   2.8232   23.817   2.3716   48.871   2.8884   48.490   2.4454 0.3807335 3.784579 
1 1 1   30   13   10 o   24.855   3.2114   6.5713   1.1009   7.7506   2.2979   5.4866   2.1135   27.285   4.2109   22.425   4.8498 4.859995 6.422813 
1 1 1   30   13   11 o   18.767   3.8236   3.8443   1.0578   4.4544   2.3839   3.3577   1.9016   19.996   5.6887   17.537   5.1107 2.459215 7.647293 
1 1 1   30   13   12 o   23.916   3.3777   6.4080   1.1047   4.1841   2.3255   8.4203   2.1043   19.350   5.6559   28.481   3.6942 -9.131069 6.755434 
1 1 1   30   13   13 o   48.972   1.8045   23.987   1.2273   29.046   2.8754   20.220   2.1412   53.344   2.6951   44.601   2.4004 8.742619 3.609097 
1 1 1   30   13   14 o   51.623   2.0380   27.362   1.4803   31.420   3.0474   23.528   2.8785   55.408   2.7500   47.839   3.0085 7.568569 4.075961 
1 1 1   30   13   15 o   20.080   3.8645   4.4780   1.0958   5.5972   2.6511   3.6895   1.8678   22.006   5.9010   18.154   4.9915 3.852674 7.729002 
1 1 1   30   13   16 o   20.373   3.5214   4.6476   1.0478   2.6511   1.9692   6.9181   2.2395   15.724   5.2903   25.022   4.6491 -9.298024 7.042815 
1 1 1   30   13   17 o   25.610   3.3586   7.2597   1.1577   8.1746   2.6112   6.5311   2.0797   26.921   5.0364   24.300   4.4447 2.620611 6.717171 
1 1 1   30   13   18 o   38.879   2.0516   15.671   1.1259   15.581   2.1719   15.769   2.3378   38.812   2.7980   38.947   3.0012 -0.1353951 4.103204 
1 1 1   30   13   19 o   20.087   3.7944   4.4968   1.0792   7.1670   2.7371   2.7587   1.7818   24.538   5.6843   15.636   5.0279 8.902202 7.588873 
1 1 1   30   13   20 o   17.736   3.9786   3.6915   1.1378   4.2424   2.1350   3.0628   2.4361   18.955   5.3808   16.517   5.8621 2.437056 7.957212 
1 1 1   30   13   21 o   35.731   2.8970   13.996   1.4575   15.928   3.0167   12.190   2.8201   38.231   3.9453   33.231   4.2431 5.000080 5.793925 
1 1 1   30   13   22 o   17.307   4.2079   3.6612   1.2406   3.7601   2.7310   3.5789   2.2733   17.471   6.2061   17.143   5.6842 0.3278770 8.415803 
1 1 1   30   13   23 o   66.556   1.8254   46.546   1.7107   50.178   3.3700   42.802   3.4744   69.375   2.4288   63.737   2.7256 5.638008 3.650762 
1 1 1   30   13   24 o   20.544   4.2322   5.2729   1.6889   9.3082   2.9798  -0.0061   3.8984   27.280   5.6519   13.808   6.3008 13.47181 8.464299 
1 1 1   30   13   25 o   17.057   4.3238   3.7014   1.3474   5.4436   2.9430   2.2303   2.4852   19.735   6.4675   14.378   5.7404 5.357306 8.647580 
1 1 1   30   13   26 o   20.874   4.7298   6.5087   1.8911   2.6112   4.5711   9.2590   3.2256   15.856   7.0711   25.893   6.2835 -10.03726 9.459528 
1 1 1   30   14    0 o  102.949   1.5844  106.665   2.3044  103.437   4.4575  110.119   4.7708  101.352   2.1990  104.546   2.2817 -3.194504 3.168868 
1 1 1   30   14    1 o   14.826   3.5720   1.7027   0.9234   3.9659   2.3224   0.2089   1.5329   19.267   5.6587   10.386   4.3607 8.880912 7.144039 
1 1 1   30   14    2 f   41.973   1.9397   17.690   1.1414   21.498   2.4945   14.478   2.1043   46.114   2.7047   37.832   2.7811 8.281967 3.879422 
1 1 1   30   14    3 o   34.378   2.0102   11.894   0.9631   12.700   2.1780   11.256   1.7265   35.378   3.0782   33.377   2.5863 2.000820 4.020476 
1 1 1   30   14    4 o  105.111   1.5936  111.402   2.3569  111.302   5.0012  111.492   4.4575  105.016   2.3812  105.206   2.1184 -0.1901550 3.187121 
1 1 1   30   14    5 o   45.873   1.9873   21.208   1.2735   26.763   2.7802   16.512   2.3501   51.407   2.7040   40.338   2.9130 11.06898 3.974571 
1 1 1   30   14    6 o   32.042   2.3614   10.449   1.0650   12.094   2.2548   8.9764   2.0183   34.438   3.2737   29.646   3.4041 4.792896 4.722811 
1 1 1   30   14    7 o   15.056   3.7716   1.8901   1.0503   2.9092   1.6497   0.1044   2.8907   16.489   4.7457   13.624   5.8632 2.865007 7.543158 
1 1 1   30   14    8 o   64.520   1.5151   41.795   1.3749   46.338   2.9921   37.933   2.5436   67.727   2.2090   61.314   2.0742 6.412674 3.030187 
1 1 1   30   14    9 o   44.645   1.9828   19.934   1.2180   23.034   2.9276   17.725   2.0859   47.484   3.0828   41.807   2.4947 5.676636 3.965693 
1 1 1   30   14   10 o   32.608   2.7103   10.974   1.2378   11.440   2.7218   10.586   2.2702   33.159   4.1042   32.057   3.5409 1.101807 5.420559 
1 1 1   30   14   11 o   30.468   2.6377   9.6030   1.1246   9.3020   2.0582   9.9656   2.4791   30.029   3.4271   30.907   4.0106 -0.8782673 5.275414 
1 1 1   30   14   12 o   14.841   3.5130   2.2572   0.8659   2.6542   1.8493   1.9077   1.6282   15.810   5.1262   13.872   4.8050 1.938151 7.026083 
1 1 1   30   14   13 o   17.935   3.8703   3.4176   1.1504   1.6282   2.2794   5.2408   2.3224   14.289   5.5547   21.580   5.3910 -7.290485 7.740649 
1 1 1   30   14   14 o   57.288   1.8193   33.147   1.4497   37.199   3.3393   30.038   2.5620   60.252   2.7711   54.324   2.3581 5.928253 3.638637 
1 1 1   30   14   15 o   40.498   2.1007   16.934   1.1838   12.810   2.2456   21.532   2.5037   35.179   3.1917   45.817   2.7323 -10.63736 4.201447 
1 1 1   30   14   16 o   13.086   3.4496   1.1728   0.9555  -0.5837   2.1074   2.6296   1.7480   10.658   4.7759   15.513   4.9791 -4.854898 6.899289 
1 1 1   30   14   17 o   27.707   2.7702   8.2134   1.0752   9.3819   2.1412   7.0349   2.1596   29.832   3.5887   25.582   4.2210 4.250402 5.540308 
1 1 1   30   14   18 o   35.549   2.7319   13.513   1.3686   13.071   2.8324   13.925   2.6481   34.867   4.0617   36.230   3.6545 -1.363121 5.463770 
1 1 1   30   14   19 o   33.513   2.4949   12.026   1.1601   9.9748   2.3931   13.956   2.2518   30.485   3.9250   36.542   3.0811 -6.056400 4.989888 
1 1 1   30   14   20 o   23.573   3.4362   7.0050   1.1095   3.1488   2.6819   9.7259   1.8924   16.718   6.1288   30.429   3.1095 -13.71095 6.872464 
1 1 1   30   14   21 o   12.776   3.2538   1.2048   0.8885  -0.8847   1.9876   2.8938   1.6067   9.7720   4.4753   15.781   4.7245 -6.008500 6.507605 
1 1 1   30   14   22 o   56.822   1.8024   33.480   1.4281   35.300   3.2072   32.019   2.5743   58.007   2.7645   55.637   2.3135 2.369892 3.604790 
1 1 1   30   14   23 o   13.126   4.1729  -0.1313   1.6650   1.3025   2.8385  -2.1658   4.0274   13.706   5.8514   12.545   5.9510 1.160937 8.345821 
1 1 1   30   14   24 o   34.515   2.1689   12.873   1.0310   9.3112   1.9937   16.687   2.1350   29.252   3.4078   39.777   2.6838 -10.52473 4.337701 
1 1 1   30   14   25 o   14.922   3.6559   2.5306   1.0265   0.9615   2.1228   3.9997   1.9876   12.060   5.1008   17.784   5.2386 -5.724116 7.311738 
1 1 1   30   14   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   30   15    0 o   42.875   2.0313   18.587   1.2297   19.298   2.5682   17.934   2.3593   43.648   2.9419   42.102   2.8018 1.545734 4.062665 
1 1 1   30   15    1 o   77.396   1.5123   59.949   1.6389   64.924   3.6465   55.889   2.9768   80.260   2.2717   74.532   1.9970 5.727371 3.024616 
1 1 1   30   15    2 o   59.204   1.7807   35.351   1.4865   36.505   3.1396   34.314   2.8232   60.097   2.6121   58.310   2.4208 1.787125 3.561380 
1 1 1   30   15    3 o  111.584   1.6772  125.892   2.5971  123.596   5.8091  127.749   4.6971  110.546   2.6275  112.623   2.0853 -2.076973 3.354430 
1 1 1   30   15    4 o   24.274   3.2686   6.2966   1.0806   6.0580   2.1658   6.5341   2.1565   23.779   4.7217   24.770   4.5210 -0.9908295 6.537126 
1 1 1   30   15    5 o   28.504   2.5994   8.2729   1.0222   11.363   2.2764   5.7539   1.8555   33.354   3.4124   23.655   3.9220 9.699335 5.198706 
1 1 1   30   15    6 o   18.776   3.5935   3.8196   1.0051   4.9367   1.9814   2.6696   2.0398   21.366   4.7604   16.187   5.3844 5.178825 7.186975 
1 1 1   30   15    7 o   44.650   1.8515   20.212   1.1434   20.257   2.6020   20.177   2.0398   44.620   2.9157   44.680   2.2827 -0.6044388E-01 3.702958 
1 1 1   30   15    8 o   75.236   1.6913   57.252   1.7971   53.060   3.4683   61.759   3.7294   72.380   2.3959   78.092   2.3878 -5.712074 3.382599 
1 1 1   30   15    9 o   42.210   2.2113   18.314   1.3038   14.601   2.5375   22.238   2.6819   37.713   3.3641   46.707   2.8709 -8.993904 4.422626 
1 1 1   30   15   10 o   35.810   2.1044   13.000   1.0567   11.474   1.9200   14.868   2.3501   33.522   2.8638   38.097   3.0843 -4.575142 4.208830 
1 1 1   30   15   11 o   11.996   3.5737   0.1761   1.0549  -0.9032   1.9753   1.4131   2.2641   10.046   4.5563   13.946   5.5068 -3.900242 7.147420 
1 1 1   30   15   12 o   43.915   2.0346   19.861   1.2448   18.361   2.6788   21.163   2.3255   42.248   3.1703   45.582   2.5509 -3.333664 4.069170 
1 1 1   30   15   13 o   15.810   4.0633   1.9261   1.3261   3.8554   2.2671  -0.7926   3.1949   18.556   5.6237   13.064   5.8664 5.492289 8.126530 
1 1 1   30   15   14 o   21.187   3.2988   4.8717   0.9961   7.0103   2.1719   3.0597   1.8401   25.727   4.2211   16.648   5.0707 9.078274 6.597692 
1 1 1   30   15   15 o   37.866   2.3070   14.567   1.2117   18.622   2.8508   11.569   2.1074   42.305   3.3693   33.426   3.1523 8.879417 4.614047 
1 1 1   30   15   16 o   40.450   2.1863   16.982   1.2499   16.868   2.5436   17.093   2.4576   40.285   3.1570   40.615   3.0255 -0.3297653 4.372688 
1 1 1   30   15   17 o   21.726   3.4507   5.2684   1.0040   6.1747   2.4422   4.6356   1.7050   23.055   5.3881   20.397   4.3124 2.657803 6.901332 
1 1 1   30   15   18 o   25.053   3.3223   7.0971   1.1411   5.4067   2.2548   8.8289   2.3101   21.482   5.2789   28.623   4.0354 -7.141140 6.644627 
1 1 1   30   15   19 o   36.846   2.5736   14.540   1.3228   16.411   2.5682   12.552   2.7279   39.532   3.2482   34.160   3.9929 5.372101 5.147229 
1 1 1   30   15   20 o   26.888   3.2574   8.2691   1.1773   9.4003   2.2149   6.9857   2.5129   29.533   3.7499   24.243   5.3272 5.289078 6.514728 
1 1 1   30   15   21 o   12.545   3.7969   0.5559   1.2257  -0.4762   2.4330   1.6036   2.4699   11.231   5.0772   13.860   5.6468 -2.629450 7.593722 
1 1 1   30   15   22 o   17.833   4.4372   3.4532   1.6872   6.5188   2.9399  -0.6758   3.9598   22.187   6.3191   13.480   6.2308 8.707144 8.874341 
1 1 1   30   15   23 o   38.122   2.4369   15.767   1.3025   13.431   2.5866   18.137   2.6235   35.057   3.6892   41.187   3.1849 -6.129742 4.873729 
1 1 1   30   15   24 o   33.717   2.8861   12.814   1.3719   11.796   2.5866   13.962   2.9215   32.380   3.9942   35.055   4.1670 -2.675270 5.772149 
1 1 1   30   15   25 o   21.503   4.6639   6.7321   1.7222   4.0397   3.8707   8.8904   3.1027   17.229   7.0525   25.776   6.1050 -8.546173 9.327835 
1 1 1   30   16    0 f   71.685   1.6884   52.031   1.6984   49.032   3.5758   54.743   3.2348   69.661   2.5666   73.709   2.1943 -4.047272 3.376728 
1 1 1   30   16    1 o   47.898   1.9779   23.243   1.3385   21.866   2.6542   24.644   2.7003   46.454   2.8568   49.343   2.7363 -2.888466 3.955820 
1 1 1   30   16    2 o   49.962   1.7248   25.229   1.2172   23.648   2.4207   26.828   2.4484   48.373   2.5021   51.550   2.3748 -3.176254 3.449675 
1 1 1   30   16    3 o   22.002   3.4251   5.1677   1.0368   3.8554   1.8954   6.7523   2.2886   18.881   4.9564   25.122   4.7286 -6.240704 6.850182 
1 1 1   30   16    4 o  113.875   1.6471  130.668   2.6446  138.139   5.6125  124.010   5.0012  116.911   2.4004  110.839   2.2561 6.071556 3.294165 
1 1 1   30   16    5 o   82.245   1.6589   68.223   1.9244   71.633   4.0673   65.160   3.6526   84.166   2.4163   80.324   2.2737 3.841560 3.317816 
1 1 1   30   16    6 o   80.928   1.6548   66.670   1.7999   63.713   4.3346   68.770   3.0781   79.219   2.7358   82.636   1.8625 -3.417122 3.309613 
1 1 1   30   16    7 o   73.531   1.5816   54.846   1.6237   52.559   3.5205   56.804   3.0136   72.025   2.4439   75.036   2.0081 -3.010933 3.163135 
1 1 1   30   16    8 o   32.425   2.2745   10.725   1.0384   11.597   2.2364   9.9686   1.9384   33.625   3.3255   31.226   3.1039 2.399256 4.548982 
1 1 1   30   16    9 o   29.684   2.7838   9.1524   1.1681   8.8320   2.3316   9.4740   2.3409   29.146   4.0000   30.223   3.8727 -1.076960 5.567560 
1 1 1   30   16   10 o   33.221   2.5871   11.127   1.1822   15.526   2.8355   7.9810   2.0275   38.696   3.6638   27.746   3.6537 10.94927 5.174209 
1 1 1   30   16   11 o   59.469   1.7759   35.769   1.4803   39.008   3.2809   33.107   2.6972   61.846   2.6525   57.091   2.3622 4.754887 3.551836 
1 1 1   30   16   12 o   13.012   3.4405   1.3915   0.8657   2.1289   1.8371   0.7342   1.6374   14.593   5.0992   11.432   4.6201 3.161009 6.880972 
1 1 1   30   16   13 o   21.528   3.9551   5.2651   1.2183   6.1133   2.5590   4.4943   2.3255   23.170   5.5804   19.886   5.6063 3.284142 7.910211 
1 1 1   30   16   14 o   56.165   1.8580   32.293   1.4680   32.293   3.1181   32.293   2.7740   56.087   2.7797   56.242   2.4661 -0.1550255 3.715963 
1 1 1   30   16   15 o   19.948   3.6672   4.4259   1.0426   3.1304   1.8401   6.1194   2.4054   16.736   5.0653   23.160   5.3043 -6.424286 7.334416 
1 1 1   30   16   16 o   22.216   3.6859   5.6637   1.1287   5.7784   2.5037   5.5695   2.0552   22.212   5.6268   22.219   4.7625 -0.6572723E-02 7.371714 
1 1 1   30   16   17 o   13.451   3.8349   1.3319   1.1215   1.1643   2.1504   1.5145   2.3439   13.012   5.2799   13.890   5.5633 -0.8782387 7.669894 
1 1 1   30   16   18 o   52.566   2.0550   28.929   1.4729   27.491   3.4099   30.023   2.5928   51.082   3.3377   54.051   2.3985 -2.968529 4.110083 
1 1 1   30   16   19 o   11.456   3.4058   0.5573   0.9367   0.2826   2.0306   0.7926   1.7388   11.391   4.9084   11.520   4.7230 -0.1287174 6.811657 
1 1 1   30   16   20 o   13.961   3.6970   1.0297   1.1975  -2.1289   2.5006   3.9322   2.2979   9.9530   4.7061   17.969   5.7029 -8.015842 7.393939 
1 1 1   30   16   21 o   16.246   3.8731   2.8680   1.1925   4.8107   2.2333   0.6420   2.5590   19.798   5.4646   12.693   5.4901 7.105897 7.746117 
1 1 1   30   16   22 o   27.115   4.0236   9.2459   1.5127   8.1162   3.1918   10.264   2.8754   24.609   6.4188   29.622   4.8535 -5.013012 8.047171 
1 1 1   30   16   23 o   19.588   3.8544   4.6638   1.2576   1.6159   2.3900   8.0486   2.6542   13.563   5.5451   25.612   5.3552 -12.04897 7.708807 
1 1 1   30   16   24 o   16.249   3.4526   3.0607   1.0273   0.4915   2.2518   5.2163   1.8893   11.676   5.1006   20.822   4.6547 -9.146222 6.905267 
1 1 1   30   16   25 o   13.969   4.4971   1.0879   1.6083   3.2778   5.0811   0.0737   2.3531   16.670   7.4440   11.268   5.0480 5.401192 8.994188 
1 1 1   30   17    0 o   28.760   2.6219   8.4752   1.0612   8.2852   2.2303   8.6477   2.0244   28.412   3.9249   29.107   3.4776 -0.6953297 5.243850 
1 1 1   30   17    1 f   95.923   1.5860   92.788   2.1374   93.447   4.5865   92.212   4.0028   96.187   2.3842   95.659   2.0922 0.5285034 3.172008 
1 1 1   30   17    2 o   33.482   2.1532   11.275   1.0095   9.6246   1.8217   13.326   2.2641   30.779   2.9593   36.184   3.1285 -5.405180 4.306405 
1 1 1   30   17    3 o   51.359   1.6356   26.771   1.1763   24.831   2.4852   28.514   2.2333   49.539   2.5084   53.179   2.0998 -3.640076 3.271252 
1 1 1   30   17    4 o   63.179   1.6319   40.323   1.4573   42.314   2.9583   38.391   2.8723   64.722   2.2854   61.637   2.3300 3.085365 3.263767 
1 1 1   30   17    5 o   57.539   1.7313   33.688   1.3256   32.622   3.2747   34.413   2.2272   56.632   2.8912   58.445   1.9054 -1.812798 3.462607 
1 1 1   30   17    6 o   54.848   1.8926   30.433   1.4539   32.105   3.2102   29.049   2.6573   56.160   2.8581   53.536   2.4818 2.623936 3.785254 
1 1 1   30   17    7 o   49.823   1.8902   25.236   1.3297   23.197   2.6112   27.353   2.7095   47.752   2.7341   51.893   2.6107 -4.140888 3.780323 
1 1 1   30   17    8 o   11.926   3.2098   0.5893   0.8397  -1.0015   1.6159   2.3101   1.7480   8.8507   4.0458   15.002   4.9843 -6.151063 6.419645 
1 1 1   30   17    9 o   33.946   2.4756   12.647   1.0520   8.8658   2.5436   15.314   1.7940   29.036   4.3801   38.856   2.3086 -9.819674 4.951282 
1 1 1   30   17   10 o   86.320   1.6940   75.919   2.0472   73.006   4.3930   78.462   3.8339   84.646   2.5949   87.994   2.1785 -3.347435 3.388095 
1 1 1   30   17   11 o   16.127   3.3796   2.0411   1.1162   5.0473   1.8678  -2.4238   2.7740   21.490   4.4915   10.764   5.0510 10.72585 6.759181 
1 1 1   30   17   12 o   73.276   1.5886   54.317   1.6213   56.786   3.6526   52.347   2.9153   74.661   2.4461   71.890   2.0276 2.770638 3.177226 
1 1 1   30   17   13 o   27.677   3.3840   9.0829   1.1556   5.3606   2.7371   11.803   1.9999   21.489   6.0900   33.865   2.9527 -12.37655 6.768075 
1 1 1   30   17   14 o   22.320   3.6299   5.6640   1.1287   6.6263   2.2241   4.6725   2.2917   24.457   4.7152   20.183   5.5201 4.274426 7.259772 
1 1 1   30   17   15 o   13.610   3.7010   0.5372   1.1855  -2.3562   2.3378   3.5144   2.4054   9.5778   4.5389   17.641   5.8470 -8.063468 7.401932 
1 1 1   30   17   16 o   28.410   3.2098   8.9925   1.1999   5.1149   2.2180   13.563   2.6143   21.003   5.2814   35.816   3.6496 -14.81265 6.419698 
1 1 1   30   17   17 o   23.410   3.7357   6.3413   1.1979   7.1455   2.6481   5.6771   2.1873   24.648   5.5112   22.171   5.0447 2.477024 7.471448 
1 1 1   30   17   18 o   45.110   2.1244   21.221   1.3547   21.946   2.7156   20.499   2.7034   45.907   2.9578   44.312   3.0504 1.595051 4.248881 
1 1 1   30   17   19 o   42.703   2.2562   19.629   1.2758   16.964   3.0259   21.572   2.2057   39.668   3.8140   45.737   2.4113 -6.069286 4.512329 
1 1 1   30   17   20 o   24.578   3.3752   7.1277   1.1209   5.3699   2.4146   8.6507   2.0920   20.873   5.6472   28.283   3.6984 -7.409767 6.750462 
1 1 1   30   17   21 o   28.857   3.4596   10.732   1.2157   5.3361   2.8232   14.813   2.1350   20.199   6.3070   37.514   2.8456 -17.31516 6.919241 
1 1 1   30   17   22 o   11.624   3.2071   0.1417   0.9265  -2.4607   1.8125   2.8631   1.8954   7.7862   3.7688   15.462   5.1903 -7.676177 6.414280 
1 1 1   30   17   23 o   26.932   2.7225   8.0531   1.0333   9.0993   2.1596   7.0932   1.9814   28.664   3.7671   25.199   3.9316 3.464947 5.445022 
1 1 1   30   17   24 o   28.171   4.6593   12.022   1.7311   8.1500   5.8214   13.661   2.4637   21.062   8.6397   35.281   3.4916 -14.21936 9.318524 
1 1 1   30   17   25 o   13.293   4.1298   0.5875   1.6091  -2.1197   3.9045   2.4852   2.7371   11.955   5.7287   14.631   5.9500 -2.676437 8.259567 
1 1 1   30   18    0 o   16.789   3.9278   2.8776   1.0886   2.5682   2.3593   3.1427   2.0214   16.350   5.7723   17.229   5.3282 -0.8787918 7.855520 
1 1 1   30   18    1 o   28.091   2.7077   8.2014   1.0566   9.5263   2.0521   6.7953   2.1780   30.544   3.3593   25.639   4.2476 4.905327 5.415422 
1 1 1   30   18    2 o   58.911   1.6268   35.111   1.3445   34.280   2.8754   35.841   2.5252   58.211   2.4698   59.612   2.1180 -1.401306 3.253607 
1 1 1   30   18    3 o   26.963   3.2891   7.9198   1.1767   5.9812   2.5344   9.6000   2.1965   23.329   5.5126   30.596   3.5895 -7.267094 6.578192 
1 1 1   30   18    4 o   14.618   3.7697   1.8393   1.0405   0.9708   2.3071   2.5528   1.8954   13.474   5.4683   15.762   5.1903 -2.287681 7.539339 
1 1 1   30   18    5 o   63.517   1.6723   40.940   1.4951   35.893   2.9553   46.108   3.0259   59.506   2.4832   67.528   2.2405 -8.022278 3.344551 
1 1 1   30   18    6 o   55.870   1.7100   31.653   1.3501   32.698   2.6788   30.591   2.7218   56.819   2.3573   54.921   2.4779 1.898003 3.420100 
1 1 1   30   18    7 o   71.365   1.5966   51.362   1.5724   53.118   3.6403   50.027   2.7679   72.329   2.5165   70.401   1.9658 1.927872 3.193284 
1 1 1   30   18    8 o   22.764   3.7414   5.7093   1.1842   7.3482   2.5866   4.3254   2.1842   25.816   5.1922   19.711   5.3881 6.105366 7.482723 
1 1 1   30   18    9 o   39.270   2.3405   15.868   1.2975   16.758   2.7187   15.056   2.4822   40.299   3.3732   38.242   3.2454 2.057148 4.680924 
1 1 1   30   18   10 o   33.605   2.2936   11.465   1.0728   13.431   2.4822   9.9686   1.8893   36.043   3.4433   31.167   3.0309 4.876049 4.587232 
1 1 1   30   18   11 o   53.531   1.9395   29.210   1.4547   30.668   3.2010   27.995   2.6665   54.668   2.9277   52.395   2.5446 2.272736 3.878977 
1 1 1   30   18   12 o   60.022   1.7678   36.574   1.4778   38.658   3.3393   34.919   2.6511   61.439   2.7175   58.605   2.2619 2.833977 3.535686 
1 1 1   30   18   13 o   28.841   2.7737   8.7606   1.1087   8.7552   1.9937   8.7675   2.4975   29.000   3.4374   28.681   4.3540 0.3191662 5.547325 
1 1 1   30   18   14 o   18.429   3.6771   3.4312   1.1621   7.0349   2.5590   0.4332   2.1289   24.854   5.3042   12.003   5.0940 12.85056 7.354180 
1 1 1   30   18   15 o   16.634   3.5011   2.8559   1.0488   5.1057   1.9538   0.2488   2.2641   21.275   4.7164   11.993   5.1755 9.282204 7.002170 
1 1 1   30   18   16 o   31.450   3.2818   11.151   1.3658   8.4818   2.8416   13.621   2.6296   27.053   5.4433   35.848   3.6678 -8.795134 6.563650 
1 1 1   30   18   17 o   14.911   3.8900   2.0361   1.1155   3.8093   2.5129   0.6205   2.0060   17.978   5.9762   11.844   4.9814 6.134138 7.780084 
1 1 1   30   18   18 o   20.569   4.1109   5.0822   1.2340   5.1917   2.8416   4.9981   2.1811   20.521   6.3116   20.618   5.2691 -0.9783745E-01 8.221844 
1 1 1   30   18   19 o   24.840   3.5888   7.2549   1.2104   7.0625   2.6051   7.4219   2.2610   24.206   5.5040   25.473   4.6069 -1.267643 7.177603 
1 1 1   30   18   20 o   14.834   4.5074   1.4644   1.6508   0.8202   2.8600   2.3439   3.9045   13.405   5.8012   16.263   6.9001 -2.858527 9.014715 
1 1 1   30   18   21 o   14.322   4.1130   1.0938   1.4934   3.3792   2.4207  -2.5866   3.8984   16.524   5.8457   12.120   5.7877 4.404243 8.226096 
1 1 1   30   18   22 o   9.4363   3.1536  -2.2860   1.1550  -0.5868   2.1443  -4.2701   2.5037   10.369   4.7157   8.5034   4.1884 1.865736 6.307219 
1 1 1   30   18   23 o   14.919   4.0553   2.5060   1.2377   1.6404   2.8355   3.1764   2.1965   13.916   5.8910   15.922   5.5746 -2.005548 8.110500 
1 1 1   30   18   24 o   12.966   4.3086  -0.8959   1.8203  -4.2824   6.2147   0.5069   2.5743   13.752   6.7306   12.180   5.3810 1.571448 8.617193 
1 1 1   30   19    0 f   40.874   2.0649   16.954   1.1896   17.587   2.5221   16.389   2.2518   41.568   3.0337   40.179   2.8022 1.389179 4.129815 
1 1 1   30   19    1 o   26.204   2.8463   7.0856   1.0535   7.1363   2.1719   7.0379   2.0459   26.273   4.1334   26.135   3.9141 0.1373501 5.692574 
1 1 1   30   19    2 o   21.096   3.7783   4.8863   1.1268   4.7954   2.3900   4.9674   2.1320   20.864   5.6065   21.329   5.0663 -0.4643536 7.556514 
1 1 1   30   19    3 f   63.702   1.6326   41.379   1.4528   36.071   3.0106   46.329   2.8078   59.652   2.5235   67.753   2.0721 -8.100960 3.265182 
1 1 1   30   19    4 o   25.830   3.3122   7.2487   1.1559   11.345   2.5037   3.7355   2.1473   33.154   3.7759   18.507   5.4430 14.64656 6.624489 
1 1 1   30   19    5 o   96.402   1.6653   94.128   2.2701   91.988   4.5035   96.304   4.5773   95.293   2.3630   97.511   2.3471 -2.218407 3.330536 
1 1 1   30   19    6 o   37.511   1.9286   14.665   0.9550   12.614   2.2917   16.131   1.6374   35.062   3.2681   39.960   2.0488 -4.897434 3.857181 
1 1 1   30   19    7 o   50.723   1.9029   26.266   1.3514   25.648   2.9153   26.800   2.5190   50.085   2.9104   51.362   2.4523 -1.276096 3.805752 
1 1 1   30   19    8 o   40.697   2.2631   17.112   1.2871   16.060   2.7525   18.036   2.4177   39.409   3.4923   41.984   2.8792 -2.575603 4.526127 
1 1 1   30   19    9 o   49.942   1.8634   25.457   1.3111   22.395   2.5651   28.659   2.6819   46.828   2.7389   53.055   2.5274 -6.227657 3.726836 
1 1 1   30   19   10 o   34.251   2.4643   12.066   1.1795   13.259   2.6542   11.111   2.1228   35.680   3.7195   32.823   3.2336 2.856682 4.928606 
1 1 1   30   19   11 o   44.308   2.0825   20.229   1.2746   19.744   2.8815   20.613   2.2856   43.678   3.2986   44.938   2.5430 -1.259930 4.165099 
1 1 1   30   19   12 o   33.893   2.4634   11.973   1.1782   11.585   2.4146   12.343   2.3009   33.300   3.6255   34.486   3.3360 -1.186611 4.926804 
1 1 1   30   19   13 o   24.185   3.6971   6.6516   1.2254   6.1440   2.5866   7.1086   2.3286   23.066   5.6452   25.304   4.7756 -2.238813 7.394272 
1 1 1   30   19   14 o   23.197   3.0069   5.8614   0.9419   5.8030   2.1381   5.9075   1.6835   22.679   4.8546   23.714   3.5495 -1.035284 6.013846 
1 1 1   30   19   15 o   31.289   2.5277   10.320   1.1003   13.222   2.3562   7.7783   2.0644   35.527   3.3161   27.051   3.8157 8.475992 5.055321 
1 1 1   30   19   16 o   30.279   3.0151   10.007   1.2656   9.3634   2.7679   10.549   2.3316   29.083   4.7586   31.475   3.7040 -2.392305 6.030272 
1 1 1   30   19   17 o   37.775   2.4090   15.031   1.2845   14.417   2.4576   15.704   2.6911   37.018   3.3195   38.533   3.4919 -1.515640 4.817927 
1 1 1   30   19   18 o   43.948   2.3962   20.591   1.4579   19.498   3.2256   21.492   2.6604   42.563   3.7892   45.334   2.9342 -2.771084 4.792461 
1 1 1   30   19   19 o   32.769   3.0226   11.894   1.4001   11.462   2.7371   12.346   2.8662   32.175   4.2535   33.362   4.2956 -1.186672 6.045148 
1 1 1   30   19   20 o   22.536   3.7136   6.2134   1.2425   8.6968   2.4576   3.6741   2.5129   27.813   4.4180   17.258   5.9703 10.55545 7.427181 
1 1 1   30   19   21 o   38.803   2.6295   16.591   1.4160   16.045   3.1242   17.043   2.5897   37.806   4.1319   39.799   3.2535 -1.992943 5.259052 
1 1 1   30   19   22 f   31.909   2.6587   11.292   1.1848   9.6123   2.3992   12.930   2.3409   29.270   4.0985   34.547   3.3879 -5.277571 5.317470 
1 1 1   30   19   23 o   29.490   3.6826   10.866   1.4492   7.1547   2.8938   14.589   2.9030   23.041   6.1592   35.940   4.0387 -12.89950 7.365262 
1 1 1   30   19   24 o   22.673   4.2191   7.5036   1.6424   2.5252   5.3576   9.7044   2.3685   16.212   7.3946   29.134   4.0649 -12.92184 8.438190 
1 1 1   30   20    0 o   9.9373   3.0902  -0.6444   0.8558  -1.6466   1.5667   0.5622   1.8862   7.9982   3.7634   11.876   4.9024 -3.878195 6.180322 
1 1 1   30   20    1 o   43.159   2.0393   18.983   1.2416   18.404   2.5559   19.529   2.4146   42.486   3.0080   43.832   2.7543 -1.346661 4.078505 
1 1 1   30   20    2 o   55.931   1.7210   31.802   1.3499   30.139   2.8570   33.291   2.5590   54.482   2.6219   57.380   2.2298 -2.898388 3.441917 
1 1 1   30   20    3 o   16.614   3.9341   2.8277   1.0923   2.3409   2.4822   3.2102   1.9507   15.977   5.8924   17.250   5.2142 -1.272760 7.868198 
1 1 1   30   20    4 o   35.061   2.3723   12.691   1.1647   11.471   2.4269   13.818   2.2395   33.351   3.6384   36.772   3.0451 -3.420647 4.744526 
1 1 1   30   20    5 o   10.964   3.3146   0.1344   0.8875  -0.0399   1.5483   0.3686   2.0797   9.9274   4.2819   12.000   5.0608 -2.072526 6.629187 
1 1 1   30   20    6 o   27.730   3.1348   8.0007   1.1781   10.792   2.7771   5.9443   2.0459   32.056   4.3317   23.404   4.5327 8.651712 6.269681 
1 1 1   30   20    7 o   65.768   1.7450   44.019   1.5957   43.715   3.5574   44.267   2.8938   65.444   2.7179   66.092   2.1892 -0.6481247 3.489937 
1 1 1   30   20    8 o   33.388   2.3723   11.457   1.1135   13.477   2.3808   9.6829   2.0920   36.160   3.2920   30.615   3.4166 5.544651 4.744543 
1 1 1   30   20    9 f   26.505   2.8864   7.3867   0.9587   7.8152   2.5590   7.1301   1.5329   26.637   4.9880   26.373   2.9062 0.2636852 5.772881 
1 1 1   30   20   10 o   16.571   3.8705   2.9186   1.0246   3.0597   2.5405   2.8232   1.7172   17.068   5.9935   16.073   4.8990 0.9948826 7.740978 
1 1 1   30   20   11 o   39.318   1.9422   15.827   1.0266   15.974   2.5129   15.726   1.7357   39.300   3.1971   39.336   2.2062 -0.3573608E-01 3.884432 
1 1 1   30   20   12 o   18.574   3.8780   3.7368   1.2386   1.0875   2.6542   6.0549   2.3224   13.997   5.7989   23.151   5.1506 -9.153623 7.755991 
1 1 1   30   20   13 o   13.845   4.2213   0.5425   1.4727   0.7895   2.5528   0.2058   3.4806   13.342   5.6159   14.347   6.3038 -1.004645 8.442554 
1 1 1   30   20   14 o   33.505   2.2853   11.447   1.0436   13.637   2.5897   9.9686   1.7480   35.954   3.6014   31.057   2.8142 4.896873 4.570550 
1 1 1   30   20   15 o   22.094   4.0650   5.6991   1.2992   8.0978   2.9245   3.7816   2.3378   26.185   5.7412   18.003   5.7562 8.181683 8.129908 
1 1 1   30   20   16 o   38.520   2.2596   15.556   1.2295   16.724   2.5252   14.448   2.3962   39.948   3.1606   37.092   3.2300 2.855801 4.519136 
1 1 1   30   20   17 o   16.968   4.2851   3.2091   1.3095   4.1933   2.7832   2.3347   2.4730   18.671   6.2895   15.265   5.8214 3.406447 8.570114 
1 1 1   30   20   18 o   21.889   3.4387   5.5944   1.0434   7.1055   2.1965   4.2271   1.9876   24.937   4.5747   18.841   5.1353 6.096697 6.877476 
1 1 1   30   20   19 o   14.347   4.1568   0.8847   1.5290   3.4376   2.7402  -2.3378   3.4591   16.962   6.1974   11.732   5.5415 5.229363 8.313573 
1 1 1   30   20   20 o   13.249   3.9605   0.9789   1.2401   1.8155   1.8309  -0.7772   3.8431   13.267   5.0238   13.230   6.1241 0.3654766E-01 7.921055 
1 1 1   30   20   21 o   24.074   3.8379   6.9554   1.3391   11.081   3.0966   3.8123   2.3593   30.730   5.0384   17.419   5.7907 13.31123 7.675776 
1 1 1   30   20   22 o   23.998   3.8232   7.2264   1.2741   5.4467   2.3931   9.2529   2.7249   20.502   5.6557   27.494   5.1460 -6.991415 7.646391 
1 1 1   30   20   23 o   15.122   4.2759   2.0497   1.4077  -1.0660   5.2070   3.2041   1.9292   14.243   6.7612   16.001   5.2364 -1.757856 8.551818 
1 1 1   30   21    0 o   59.756   1.7407   36.270   1.4514   35.432   3.1764   36.975   2.6726   59.041   2.6900   60.471   2.2098 -1.430695 3.481335 
1 1 1   30   21    1 o   22.400   3.1859   5.3781   0.9883   4.7155   2.0367   6.0027   1.9200   20.739   4.9682   24.062   3.9897 -3.322645 6.371885 
1 1 1   30   21    2 o   41.664   2.0095   17.408   1.1661   22.171   2.6696   13.713   2.0705   46.638   2.8620   36.689   2.8217 9.948772 4.019094 
1 1 1   30   21    3 o   13.000   3.9722   0.1001   1.3152   0.2796   2.3316  -0.1321   3.0167   12.485   5.3158   13.515   5.9038 -1.029666 7.944330 
1 1 1   30   21    4 o   56.462   1.6508   32.242   1.2997   33.202   2.9030   31.463   2.3531   57.149   2.5399   55.774   2.1095 1.375198 3.301687 
1 1 1   30   21    5 o   16.059   3.8531   2.5433   1.1016   1.2165   2.5006   3.5881   1.9692   14.086   5.7027   18.032   5.1833 -3.946734 7.706265 
1 1 1   30   21    6 o   34.311   2.4507   12.376   1.1548   10.208   2.4699   14.279   2.1688   31.273   3.9489   37.348   2.9036 -6.074455 4.901439 
1 1 1   30   21    7 o   9.8900   2.8976   0.2007   0.6908  -0.5499   1.4592   0.8755   1.3117   8.8585   3.9716   10.922   4.2203 -2.063121 5.795254 
1 1 1   30   21    8 o   34.673   2.1039   12.313   1.0172   15.646   2.1873   9.4157   1.9016   39.103   2.7968   30.244   3.1437 8.858696 4.207757 
1 1 1   30   21    9 o   32.989   2.4570   11.268   1.1100   11.508   2.6081   11.090   1.9323   33.122   3.9371   32.856   2.9405 0.2660561 4.914053 
1 1 1   30   21   10 o   13.815   3.4240   1.6241   0.8980  -0.1874   2.4269   2.6880   1.4254   11.976   5.2629   15.654   4.3815 -3.678093 6.848041 
1 1 1   30   21   11 o   35.709   2.1656   13.234   1.0836   15.409   2.1873   11.099   2.1473   38.716   2.8248   32.702   3.2832 6.013657 4.331118 
1 1 1   30   21   12 o   54.567   1.9259   30.589   1.4623   30.824   3.2655   30.397   2.6481   54.605   2.9902   54.530   2.4281 0.7510757E-01 3.851840 
1 1 1   30   21   13 o   25.572   3.1102   7.2222   1.0797   8.1131   2.0613   6.2423   2.2671   27.700   3.7207   23.443   4.9849 4.257389 6.220407 
1 1 1   30   21   14 f   29.687   3.3817   9.9605   1.3414   7.9903   2.8232   11.744   2.5559   26.168   5.5616   33.206   3.8486 -7.038101 6.763310 
1 1 1   30   21   15 o   22.376   3.9884   5.9841   1.2565   5.6678   2.7955   6.2423   2.2825   21.508   6.1737   23.243   5.0513 -1.734812 7.976881 
1 1 1   30   21   16 o   17.353   3.8234   3.4923   1.0366   3.3024   1.9907   3.6987   2.1627   16.923   5.2985   17.784   5.5136 -0.8614864 7.646787 
1 1 1   30   21   17 o   46.998   2.1581   23.127   1.3882   23.685   3.2655   22.714   2.4146   47.167   3.4616   46.828   2.5782 0.3395920 4.316234 
1 1 1   30   21   18 o   20.370   4.0907   5.1965   1.2817   3.8031   2.7556   6.4082   2.3962   17.628   6.2368   23.111   5.2949 -5.482853 8.181329 
1 1 1   30   21   19 o   23.206   3.6021   6.4713   1.1717   7.6155   2.2118   5.1825   2.4914   26.148   4.2295   20.264   5.8320 5.884092 7.204216 
1 1 1   30   21   20 o   17.238   4.1437   3.5887   1.2500   5.7323   2.7771   1.8340   2.2733   20.750   6.2112   13.726   5.4866 7.023990 8.287467 
1 1 1   30   21   21 o   26.412   3.5872   8.4010   1.3036   9.6338   2.5590   7.1209   2.6573   29.094   4.3978   23.731   5.6684 5.363451 7.174370 
1 1 1   30   21   22 o   17.988   4.1078   4.2461   1.2106   3.6157   2.9030   4.6971   2.0767   16.683   6.3234   19.293   5.2450 -2.609495 8.215562 
1 1 1   30   21   23 o   15.591   4.7029   2.4069   1.8433   0.6543   5.3545   3.3270   2.8109   15.140   7.0886   16.043   6.1823 -0.9030170 9.405798 
1 1 1   30   22    0 o   26.709   2.8238   7.5544   1.0225   9.3512   2.0920   5.8368   1.9999   30.147   3.4697   23.270   4.4559 6.876320 5.647533 
1 1 1   30   22    1 o   54.416   1.6624   29.926   1.2637   31.006   2.8078   29.043   2.2979   55.244   2.5413   53.588   2.1440 1.656132 3.324861 
1 1 1   30   22    2 o   34.009   2.5988   11.964   1.2335   11.999   2.7187   11.935   2.2579   33.948   4.0043   34.070   3.3137 -0.1216583 5.197559 
1 1 1   30   22    3 o   35.987   2.1161   13.327   1.0412   12.804   2.4084   13.726   1.8340   35.233   3.4179   36.741   2.4958 -1.508549 4.232172 
1 1 1   30   22    4 o   50.632   1.7478   26.011   1.2475   27.436   2.6511   24.745   2.3562   51.910   2.5536   49.354   2.3871 2.555897 3.495551 
1 1 1   30   22    5 o   40.513   2.0970   16.689   1.1918   20.023   2.6143   13.895   2.1903   44.207   2.9569   36.820   2.9744 7.386864 4.194036 
1 1 1   30   22    6 o   17.265   3.7885   3.2343   1.0250   2.6941   2.4422   3.6250   1.7664   16.409   5.8648   18.122   4.7975 -1.713457 7.577051 
1 1 1   30   22    7 o   34.552   2.1309   12.205   1.0359   13.366   2.2456   11.210   1.9231   36.039   3.1155   33.064   2.9081 2.974907 4.261849 
1 1 1   30   22    8 o   37.195   2.6830   14.901   1.3233   11.870   3.0290   17.252   2.3501   33.383   4.5367   41.006   2.8655 -7.623573 5.365919 
1 1 1   30   22    9 o   26.187   3.2458   7.8356   0.9740   6.2269   2.7802   8.7030   1.4991   23.192   5.9618   29.183   2.5685 -5.990646 6.491593 
1 1 1   30   22   10 o   26.509   2.9141   7.5134   1.0438   5.3975   1.9323   9.9994   2.2702   22.115   4.5249   30.902   3.6732 -8.787788 5.828143 
1 1 1   30   22   11 o   37.792   2.3994   15.554   1.1558   11.969   2.8109   18.057   1.9630   33.514   4.1935   42.069   2.3331 -8.554623 4.798841 
1 1 1   30   22   12 o   34.661   2.7935   12.901   1.3282   11.686   2.9614   13.889   2.4084   32.855   4.5068   36.468   3.3022 -3.612671 5.587061 
1 1 1   30   22   13 o   12.999   3.4322   1.3841   0.8567   0.4178   1.5022   2.6665   1.9937   10.374   4.3341   15.623   5.3232 -5.249430 6.864496 
1 1 1   30   22   14 o   24.868   3.5755   7.6674   1.2749   2.8785   2.7955   11.683   2.3439   16.511   6.2204   33.224   3.5274 -16.71350 7.150948 
1 1 1   30   22   15 o   18.289   3.6670   3.7327   1.1313   1.1489   2.2641   6.3130   2.2610   13.143   5.3891   23.435   4.9744 -10.29216 7.333978 
1 1 1   30   22   16 o   37.216   2.4736   14.676   1.2951   17.074   2.7341   12.518   2.4607   40.155   3.4044   34.277   3.5894 5.878239 4.947138 
1 1 1   30   22   17 o   13.613   3.8663   1.5173   1.1497   0.8571   2.2426   2.2118   2.3593   12.493   5.2612   14.733   5.6668 -2.240119 7.732593 
1 1 1   30   22   18 o   11.878   3.7290  -0.0137   1.2545  -0.4485   2.5559   0.4055   2.4637   11.501   5.2014   12.256   5.3448 -0.7548733 7.458001 
1 1 1   30   22   19 f   20.836   3.3453   5.2880   1.1900   9.3143   2.2456   0.7496   2.5313   29.047   3.8656   12.626   5.4608 16.42039 6.690548 
1 1 1   30   22   20 o   25.326   3.7815   7.7191   1.2876   8.1039   3.1058   7.4465   2.1995   24.921   6.2394   25.730   4.2742 -0.8095036 7.563038 
1 1 1   30   22   21 o   14.617   4.1935   2.2232   1.3563   1.8678   2.9860   2.5190   2.4852   14.371   6.0624   14.863   5.7955 -0.4921227 8.386937 
1 1 1   30   22   22 o   14.868   4.7715   0.7475   2.2479  -1.6435   5.1272   2.6143   4.0028   13.888   6.6331   15.849   6.8610 -1.960944 9.543080 
1 1 1   30   22   23 o   12.529   4.1439  -1.3551   1.8986  -5.0565   5.0534   0.8724   3.0413   12.047   5.9338   13.011   5.7860 -0.9635448 8.287843 
1 1 1   30   23    0 o   69.108   1.7146   48.992   1.6219   44.968   3.6803   52.163   2.9000   66.381   2.7721   71.834   2.0185 -5.453232 3.429110 
1 1 1   30   23    1 o   18.441   3.6796   3.7475   1.0133   4.5773   2.0705   2.9522   1.9845   20.300   5.1018   16.581   5.3036 3.718390 7.359118 
1 1 1   30   23    2 o   38.638   2.1712   15.435   1.1575   14.343   2.5774   16.325   2.1012   37.256   3.4591   40.021   2.6252 -2.765110 4.342438 
1 1 1   30   23    3 o   18.593   3.9855   3.7898   1.1396   4.7124   2.4730   3.0013   2.1135   20.435   5.7878   16.750   5.4808 3.685089 7.971053 
1 1 1   30   23    4 o   35.971   2.2843   13.363   1.1525   12.678   2.4361   13.978   2.1873   35.012   3.4790   36.931   2.9613 -1.919426 4.568649 
1 1 1   30   23    5 o   51.738   1.7602   26.735   1.2554   31.466   3.0106   23.350   2.1535   55.504   2.7120   47.972   2.2445 7.532333 3.520361 
1 1 1   30   23    6 o   24.033   3.2227   6.0872   1.0234   7.2161   2.5743   5.3422   1.6988   25.434   5.2400   22.632   3.7531 2.801823 6.445395 
1 1 1   30   23    7 o   58.938   1.8066   35.636   1.4945   31.866   3.0597   39.236   2.9215   55.784   2.7425   62.092   2.3525 -6.308155 3.613263 
1 1 1   30   23    8 o   37.899   2.3635   14.812   1.2506   15.870   2.8078   13.962   2.2548   39.003   3.5995   36.794   3.0641 2.208832 4.727049 
1 1 1   30   23    9 o   29.633   3.2272   9.7783   1.2178   8.1623   2.8907   10.955   2.1043   26.758   5.5842   32.509   3.2365 -5.750683 6.454305 
1 1 1   30   23   10 o   51.743   1.9473   27.380   1.4171   31.847   3.0566   23.519   2.6419   55.661   2.7458   47.825   2.7621 7.835941 3.894666 
1 1 1   30   23   11 o   17.846   4.0430   3.5717   1.2117   2.2026   2.7709   4.6356   2.1535   15.632   6.1146   20.060   5.2910 -4.427143 8.085974 
1 1 1   30   23   12 o   45.874   1.9011   21.752   1.2285   20.060   2.4945   23.393   2.4207   44.037   2.8323   47.712   2.5368 -3.675270 3.802254 
1 1 1   30   23   13 o   20.804   3.8019   5.0863   1.1010   4.6633   2.7617   5.3668   1.8309   19.665   6.2532   21.942   4.3261 -2.277399 7.603822 
1 1 1   30   23   14 o   35.095   2.6588   13.532   1.1656   11.560   3.0351   14.761   1.8924   32.333   4.6936   37.856   2.4994 -5.523716 5.317597 
1 1 1   30   23   15 o   20.486   3.5760   4.9121   1.0242   4.3776   2.3347   5.3299   1.8248   19.161   5.6869   21.811   4.3371 -2.650085 7.151976 
1 1 1   30   23   16 o   13.799   4.1021   0.0572   1.5605   2.9153   2.6880  -3.8984   3.7202   16.224   6.1021   11.373   5.4840 4.851449 8.204264 
1 1 1   30   23   17 o   15.731   3.6261   2.8535   0.9640   1.9292   2.0920   3.6434   1.7879   13.919   5.3409   17.544   4.9060 -3.624698 7.252169 
1 1 1   30   23   18 o   23.090   3.6422   6.2683   1.1202   7.5694   2.7648   5.3821   1.8831   24.665   5.7124   21.514   4.5200 3.151064 7.284325 
1 1 1   30   23   19 o   18.336   4.2530   4.3554   1.2894   3.7693   3.0566   4.7831   2.2303   17.195   6.4970   19.478   5.4900 -2.282579 8.505948 
1 1 1   30   23   20 o   15.745   4.0649   2.9756   1.1788   2.6266   2.2733   3.3515   2.4484   15.066   5.6225   16.424   5.8720 -1.357836 8.129745 
1 1 1   30   23   21 o   11.954   3.7379  -0.1982   1.3273  -2.3531   2.7832   1.7664   2.5375   10.150   4.8571   13.757   5.6829 -3.607485 7.475755 
1 1 1   30   23   22 o   32.095   4.4499   14.297   1.4902   12.199   5.0350   15.179   2.1166   26.464   8.4462   37.726   2.8052 -11.26178 8.899826 
1 1 1   30   24    0 o   35.807   2.3538   13.056   1.1522   14.365   2.7832   12.131   1.9661   37.176   3.7433   34.438   2.8545 2.737953 4.707505 
1 1 1   30   24    1 o   47.689   1.7145   23.224   1.1486   20.733   2.3378   25.630   2.2579   45.109   2.5913   50.270   2.2458 -5.161121 3.429042 
1 1 1   30   24    2 o   23.125   3.3794   5.8805   1.0636   5.6801   2.2641   6.0580   2.0060   22.607   5.1248   23.643   4.4065 -1.035948 6.758777 
1 1 1   30   24    3 o   30.316   2.7706   9.7229   1.1304   8.8197   2.6481   10.396   1.9722   28.830   4.5925   31.802   3.1007 -2.972153 5.541277 
1 1 1   30   24    4 o   55.918   1.7586   31.999   1.3772   29.639   2.9030   34.130   2.6204   53.858   2.6951   57.979   2.2598 -4.120560 3.517138 
1 1 1   30   24    5 o   18.028   3.9120   2.9271   1.3861   6.2085   2.4484  -1.3548   3.1949   23.491   5.3321   12.565   5.7256 10.92580 7.823955 
1 1 1   30   24    6 o   24.959   3.3852   7.0236   1.1206   5.3668   2.5436   8.3282   2.0029   21.629   5.7712   28.289   3.5401 -6.659863 6.770435 
1 1 1   30   24    7 o   29.741   2.5998   9.3989   1.0589   12.162   2.1443   6.7031   2.0920   34.314   3.1244   25.168   4.1561 9.146057 5.199543 
1 1 1   30   24    8 o   27.400   3.1821   8.2202   1.1637   7.4619   2.5989   8.8351   2.1074   25.740   5.2303   29.060   3.6260 -3.319668 6.364273 
1 1 1   30   24    9 o   13.177   3.8542   0.6584   1.1568   1.6865   1.7326  -1.4070   3.4806   13.392   4.9245   12.962   5.9304 0.4299335 7.708447 
1 1 1   30   24   10 o   34.587   2.6543   12.721   1.2627   11.910   2.8355   13.372   2.2764   33.322   4.2546   35.851   3.1748 -2.528278 5.308529 
1 1 1   30   24   11 f   30.339   3.0807   9.8679   1.3050   10.949   2.9491   9.0102   2.3409   31.653   4.6585   29.025   4.0325 2.627825 6.161426 
1 1 1   30   24   12 o   17.416   3.9507   3.4328   1.1265   4.6172   2.3624   2.3531   2.1535   19.750   5.6773   15.083   5.4956 4.667453 7.901480 
1 1 1   30   24   13 o   42.597   2.4176   19.079   1.4418   20.315   3.1918   18.060   2.6296   43.688   3.6529   41.505   3.1679 2.183563 4.835201 
1 1 1   30   24   14 o   11.655   3.4412   0.4878   0.9383  -0.3871   1.6466   1.6466   2.1811   9.5176   4.2442   13.792   5.4180 -4.274268 6.882449 
1 1 1   30   24   15 o   26.467   3.7518   8.2360   1.3467   8.4511   2.9184   8.0517   2.5006   26.511   5.6694   26.423   4.9155 0.8812332E-01 7.503586 
1 1 1   30   24   16 o   15.904   4.1589   2.1929   1.4416   4.3192   2.3194  -1.2995   3.8093   18.741   5.6897   13.068   6.0673 5.673523 8.317766 
1 1 1   30   24   17 o   15.494   4.1201   2.6210   1.2346   2.0552   2.9215   3.0351   2.1381   14.965   6.1265   16.024   5.5106 -1.058678 8.240202 
1 1 1   30   24   18 o   16.978   4.5970   3.4908   1.5596   4.0489   2.5190   2.5835   4.0950   17.730   5.9836   16.225   6.9805 1.505066 9.194057 
1 1 1   30   24   19 o   21.034   3.7422   5.5333   1.3659   1.3302   3.1242   8.7982   2.4269   14.152   6.0930   27.917   4.3466 -13.76525 7.484465 
1 1 1   30   24   20 o   14.676   3.9888   2.4295   1.1745   3.0843   2.4023   1.8033   2.2979   15.778   5.7990   13.575   5.4786 2.203082 7.977660 
1 1 1   30   24   21 o   20.671   5.1883   6.2348   1.7130   8.3835   5.6863   5.3084   2.4515   21.306   8.6103   20.036   5.7912 1.270323 10.37667 
1 1 1   30   24   22 o   16.999   4.2836   3.3523   1.5599  -1.3885   5.4190   5.2685   2.1903   13.917   6.6879   20.081   5.3542 -6.164639 8.567142 
1 1 1   30   25    0 o   37.248   2.3659   14.395   1.2304   13.418   2.6327   15.252   2.3101   35.940   3.6627   38.557   2.9958 -2.616787 4.731779 
1 1 1   30   25    1 o   37.206   1.8753   14.217   0.9695   13.234   2.1135   15.050   1.7910   35.923   2.9417   38.488   2.3267 -2.564667 3.750621 
1 1 1   30   25    2 o   43.067   1.9901   19.034   1.1911   18.567   2.6419   19.418   2.1688   42.473   3.1101   43.661   2.4837 -1.187748 3.980189 
1 1 1   30   25    3 o   24.253   3.2211   6.3668   1.0366   6.3222   2.4730   6.3990   1.7848   23.706   5.3436   24.801   3.5983 -1.095228 6.442239 
1 1 1   30   25    4 o   22.005   3.1953   5.2748   0.9827   7.3882   2.0890   3.3976   1.8555   26.529   3.9371   17.480   5.0337 9.048372 6.390543 
1 1 1   30   25    5 o   13.339   3.5233   1.3362   0.9604  -0.0123   2.0275   2.5498   1.8248   11.220   4.8703   15.458   5.0927 -4.238252 7.046667 
1 1 1   30   25    6 o   14.061   4.2437   0.3346   1.4791  -1.1366   2.5928   2.2886   3.4437   11.351   5.1684   16.771   6.7324 -5.419776 8.487492 
1 1 1   30   25    7 o   29.925   2.5437   9.3421   1.0676   9.7352   2.3316   9.0102   1.9692   30.414   3.8331   29.435   3.3449 0.9790535 5.087348 
1 1 1   30   25    8 o   40.669   2.2576   17.003   1.2585   18.429   3.0044   15.974   2.1658   41.927   3.5829   39.411   2.7476 2.515533 4.515173 
1 1 1   30   25    9 o   34.562   2.0919   12.405   1.0137   11.790   2.1473   12.955   1.9200   33.652   3.1905   35.471   2.7064 -1.819473 4.183755 
1 1 1   30   25   10 o   24.513   3.3349   6.6591   1.0928   6.7922   2.5866   6.5618   1.8924   24.169   5.4769   24.857   3.8065 -0.6883640 6.669739 
1 1 1   30   25   11 o   17.903   3.8020   3.4246   0.9845   5.7262   2.6849   2.0920   1.5544   21.827   5.9772   13.980   4.7003 7.847509 7.603917 
1 1 1   30   25   12 o   40.217   2.2617   16.977   1.2856   17.621   2.5743   16.334   2.5682   41.015   3.1383   39.419   3.2575 1.595535 4.523306 
1 1 1   30   25   13 o   37.872   2.6211   15.443   1.3646   13.686   2.9952   16.914   2.5068   35.531   4.2149   40.213   3.1168 -4.682220 5.242112 
1 1 1   30   25   14 o   46.639   2.1248   22.700   1.3969   24.883   2.9798   20.773   2.6296   48.704   3.0591   44.573   2.9498 4.130936 4.249625 
1 1 1   30   25   15 o   20.521   3.9175   5.1429   1.1411   4.8107   2.8815   5.3606   1.8893   19.448   6.3996   21.595   4.5202 -2.146442 7.835026 
1 1 1   30   25   16 o   28.895   2.8749   9.1804   1.1731   9.6215   2.4453   8.7736   2.2548   29.510   4.1432   28.279   3.9868 1.230602 5.749825 
1 1 1   30   25   17 o   27.912   3.5450   9.7480   1.2655   6.1747   2.8692   12.568   2.2641   21.629   6.2696   34.194   3.3106 -12.56487 7.090021 
1 1 1   30   25   18 o   27.263   3.3832   8.8624   1.2348   5.9259   2.4453   11.858   2.4945   21.698   5.5990   32.829   3.7992 -11.13069 6.766327 
1 1 1   30   25   19 o   15.762   3.6230   2.7874   1.0865   0.3717   2.5405   4.5926   1.8985   12.109   5.3481   19.414   4.8889 -7.304884 7.245925 
1 1 1   30   25   20 o   12.125   3.7767   0.4214   1.2728  -0.2580   2.7034   1.0260   2.4054   11.660   5.3008   12.591   5.3811 -0.9302902 7.553458 
1 1 1   30   25   21 o   17.889   4.5952   4.4878   1.5473   3.5359   3.6127   5.2009   2.7064   16.463   6.7885   19.315   6.1952 -2.852158 9.190445 
1 1 1   30   26    0 o   23.380   3.3592   5.7972   1.0822   8.4664   2.5559   3.8369   1.8770   28.207   4.5306   18.553   4.9608 9.653824 6.718304 
1 1 1   30   26    1 o   52.815   1.8728   28.806   1.3773   24.306   2.8416   33.039   2.6726   48.646   2.9207   56.984   2.3451 -8.338181 3.745624 
1 1 1   30   26    2 o   22.466   3.4896   5.8384   1.0373   4.0520   2.6788   6.9673   1.6927   18.980   6.1704   25.952   3.2611 -6.972488 6.979129 
1 1 1   30   26    3 o   27.959   3.0031   8.2552   1.0566   8.9487   2.8201   7.8397   1.6896   28.344   5.1661   27.574   3.0638 0.7705154 6.006247 
1 1 1   30   26    4 o   35.826   2.1817   12.938   1.0719   15.636   2.6235   11.075   1.8125   38.796   3.3811   32.856   2.7582 5.939945 4.363439 
1 1 1   30   26    5 o   20.920   3.6777   4.9951   1.0804   4.3745   2.4361   5.4897   1.9415   19.527   5.8117   22.313   4.5084 -2.785435 7.355421 
1 1 1   30   26    6 o   23.300   3.3012   6.1029   0.9860   5.2685   2.5221   6.6386   1.6189   21.303   5.7752   25.297   3.1999 -3.994345 6.602440 
1 1 1   30   26    7 o   14.268   3.8984   1.6867   1.1215   2.1995   1.9016   0.9492   2.7341   14.653   5.1813   13.883   5.8262 0.7698650 7.796837 
1 1 1   30   26    8 o   27.242   3.2231   7.8412   1.1401   9.9133   3.0136   6.5802   1.8340   29.513   5.2979   24.970   3.6723 4.542913 6.446270 
1 1 1   30   26    9 o   24.834   2.9987   6.8196   1.0067   5.2777   2.0337   8.3313   1.9937   21.555   4.8369   28.114   3.5458 -6.559132 5.997365 
1 1 1   30   26   10 o   50.704   1.8632   26.483   1.3251   26.975   2.8754   26.063   2.4576   51.030   2.8173   50.379   2.4391 0.6513557 3.726498 
1 1 1   30   26   11 o   41.740   2.3776   18.855   1.3301   15.037   2.9706   21.949   2.4084   37.382   3.9733   46.098   2.6123 -8.716286 4.755156 
1 1 1   30   26   12 o   33.620   3.0240   12.065   1.3535   13.461   3.4652   11.170   2.2211   34.702   4.9928   32.537   3.4131 2.164768 6.047918 
1 1 1   30   26   13 o   15.870   4.1076   2.5845   1.2602   1.1950   3.0321   3.5727   2.1565   14.330   6.0802   17.412   5.5246 -3.081992 8.215229 
1 1 1   30   26   14 o   14.825   4.2899   1.7835   1.4146   2.3716   2.2979   0.8417   3.6803   14.972   5.6398   14.679   6.4656 0.2932014 8.579708 
1 1 1   30   26   15 o   30.042   2.8334   9.9919   1.1584   9.1085   2.6296   10.687   2.0705   28.398   4.6300   31.686   3.2672 -3.288464 5.666736 
1 1 1   30   26   16 o   13.065   3.6246   1.5947   0.9645   1.5176   1.7234   1.6927   2.1903   12.597   4.8437   13.533   5.3934 -0.9353809 7.249140 
1 1 1   30   26   17 o   10.312   3.4090  -1.4519   1.2465  -1.0813   2.4361  -1.8401   2.5528   10.500   4.8664   10.124   4.7752 0.3766422 6.817944 
1 1 1   30   26   18 o   21.371   4.2132   5.8020   1.2942   7.4281   3.0659   4.6141   2.2395   23.620   6.3513   19.123   5.5377 4.497305 8.426450 
1 1 1   30   26   19 o   12.026   3.6410  -0.3883   1.2758   2.6112   2.4515  -3.6434   2.6604   14.958   5.7717   9.0941   4.4401 5.864280 7.281971 
1 1 1   30   26   20 o   13.728   4.2987   1.0285   1.4201  -0.7404   5.5050   1.6435   1.9139   14.630   6.9483   12.825   5.0634 1.805846 8.597484 
1 1 1   30   27    0 o   28.644   2.9725   8.8425   1.1270   8.3435   2.6081   9.2221   1.9845   27.465   4.9269   29.824   3.3271 -2.359108 5.945053 
1 1 1   30   27    1 o   47.831   1.8595   23.309   1.2514   25.298   2.7095   21.602   2.3255   49.678   2.7271   45.985   2.5286 3.692673 3.718953 
1 1 1   30   27    2 o   19.073   3.1923   3.9048   0.8607   6.1594   2.0152   2.2241   1.5022   23.721   4.4126   14.426   4.6144 9.295626 6.384624 
1 1 1   30   27    3 f   23.840   3.2839   6.2587   1.0083   5.9843   2.5713   6.4358   1.6589   22.793   5.6594   24.888   3.3327 -2.094671 6.567765 
1 1 1   30   27    4 o   17.865   3.6854   3.5816   1.0033   4.4360   2.0490   2.7617   1.9661   19.770   5.1365   15.959   5.2862 3.810467 7.370719 
1 1 1   30   27    5 o   27.867   2.9454   8.4048   1.0766   8.0886   2.5528   8.6354   1.8616   26.910   4.9268   28.824   3.2293 -1.914125 5.890867 
1 1 1   30   27    6 o   10.913   3.4920  -0.8896   1.1672  -1.5514   2.4269  -0.2765   2.2487   10.480   4.8569   11.346   5.0186 -0.8660364 6.983953 
1 1 1   30   27    7 o   10.401   3.4486  -2.0820   1.2384  -0.5652   1.9169  -4.8507   3.4990   10.117   4.5436   10.685   5.1891 -0.5681400 6.897129 
1 1 1   30   27    8 o   25.025   3.6239   6.8013   1.1796   9.7044   3.1150   5.0319   1.8985   28.925   5.5839   21.125   4.6206 7.800346 7.247702 
1 1 1   30   27    9 f   13.446   3.6732   1.4323   1.0358   0.3318   2.3255   2.3163   1.8678   12.161   5.2466   14.730   5.1422 -2.569141 7.346364 
1 1 1   30   27   10 o   40.152   2.3329   16.978   1.2840   16.868   2.9768   17.062   2.2579   39.749   3.7445   40.555   2.7838 -0.8060684 4.665872 
1 1 1   30   27   11 o   16.833   3.9882   3.2276   1.1110   3.1795   2.5190   3.2655   1.9876   16.824   5.9620   16.841   5.2986 -0.1680374E-01 7.976304 
1 1 1   30   27   12 o   23.757   3.7458   6.6870   1.2526   5.1517   2.6941   8.0210   2.3409   20.458   6.1165   27.056   4.3259 -6.598656 7.491688 
1 1 1   30   27   13 o   15.461   4.1790   2.4329   1.2627   3.6403   2.8846   1.4930   2.2456   17.467   6.3608   13.455   5.4219 4.011820 8.358034 
1 1 1   30   27   14 o   29.253   3.5645   10.346   1.3456   7.2223   2.9737   12.927   2.4576   23.835   6.1856   34.671   3.5442 -10.83535 7.129045 
1 1 1   30   27   15 o   21.304   4.0929   5.7075   1.2529   5.5880   2.9276   5.7969   2.1903   20.618   6.4196   21.990   5.0790 -1.371632 8.185790 
1 1 1   30   27   16 o   19.024   3.8807   4.6093   1.1140   3.4714   3.1611   5.2285   1.7203   16.748   6.5350   21.300   4.1875 -4.552519 7.761496 
1 1 1   30   27   17 o   18.715   3.9823   4.3944   1.1690   5.6279   2.3962   3.2195   2.2825   21.174   5.5795   16.257   5.6836 4.916868 7.964558 
1 1 1   30   27   18 o   24.911   3.9021   7.6108   1.3828   12.076   3.2870   4.3684   2.3869   31.574   5.2053   18.247   5.8146 13.32715 7.804113 
1 1 1   30   27   19 o   15.651   4.1616   3.0273   1.2489   3.0843   2.6573   2.9768   2.3562   15.773   6.0289   15.528   5.7382 0.2447920 8.323137 
1 1 1   30   27   20 f   15.522   4.8291   2.2710   1.8417   6.1931   5.0749   0.0369   2.8907   18.975   7.9492   12.070   5.4855 6.904957 9.658184 
1 1 1   30   28    0 o   11.837   3.7104  -0.3422   1.2101   0.1690   2.0613  -1.0691   2.9307   11.513   4.9530   12.161   5.5259 -0.6477871 7.420720 
1 1 1   30   28    1 o   22.344   3.4434   5.7497   1.0361   4.1656   2.5313   6.8475   1.7541   19.055   5.9766   25.633   3.4216 -6.577921 6.886737 
1 1 1   30   28    2 o   39.807   2.0257   16.275   1.1018   16.669   2.6081   15.987   1.9077   40.052   3.2559   39.562   2.4111 0.4903374 4.051465 
1 1 1   30   28    3 o   45.499   1.9465   21.152   1.2131   22.336   2.8815   20.291   2.0951   46.418   3.1039   44.579   2.3499 1.839199 3.893063 
1 1 1   30   28    4 o   13.937   3.0259   1.4247   0.8161  -0.9492   1.4991   4.2609   1.7910   8.4085   3.8658   19.466   4.6561 -11.05749 6.051719 
1 1 1   30   28    5 o   28.178   3.0957   9.1247   1.0147   7.0625   2.7187   10.353   1.6189   24.605   5.6420   31.751   2.5494 -7.146214 6.191303 
1 1 1   30   28    6 o   32.921   2.5526   10.928   1.1340   15.010   2.9553   8.3866   1.8401   37.516   3.9387   28.327   3.2481 9.189484 5.105182 
1 1 1   30   28    7 o   19.826   3.5825   4.5062   0.9976   4.8200   2.2426   4.2547   1.7971   20.298   5.4202   19.354   4.6861 0.9442444 7.165013 
1 1 1   30   28    8 o   19.311   3.8612   4.3181   1.0647   4.8660   2.6388   3.9475   1.7848   20.069   6.0642   18.554   4.7812 1.514755 7.722318 
1 1 1   30   28    9 o   28.445   2.7648   8.6927   1.1039   10.217   2.2856   7.2683   2.1350   30.966   3.6904   25.923   4.1180 5.043259 5.529687 
1 1 1   30   28   10 o   24.113   3.5997   6.6454   1.1602   7.1608   2.7402   6.2669   2.0122   24.553   5.6873   23.673   4.4143 0.8803864 7.199426 
1 1 1   30   28   11 f   22.183   3.2872   5.3662   1.1118   10.813   2.6296   1.3763   1.9261   31.501   4.1739   12.865   5.0795 18.63588 6.574417 
1 1 1   30   28   12 o   15.110   4.1175   2.1588   1.2186   3.8799   2.9614   0.9554   2.0705   17.878   6.4514   12.342   5.1180 5.536119 8.234903 
1 1 1   30   28   13 o   29.178   2.7957   9.2365   1.1422   11.360   2.5068   7.4588   2.0982   32.279   3.8829   26.076   4.0231 6.202950 5.591300 
1 1 1   30   28   14 o   19.783   3.9253   4.4779   1.1662   8.2452   2.9706   2.0429   1.9200   25.663   5.9065   13.903   5.1714 11.75992 7.850507 
1 1 1   30   28   15 o   18.482   3.4995   3.9569   0.9729   6.7953   2.3224   1.9108   1.6742   23.690   5.0512   13.273   4.8447 10.41693 6.998975 
1 1 1   30   28   16 o   28.568   3.5462   9.4898   1.3865   11.483   3.2072   7.9718   2.4422   31.190   5.1413   25.946   4.8856 5.244329 7.092456 
1 1 1   30   28   17 o   9.7139   3.3942  -3.5574   1.3877  -2.5989   2.0675  -5.5142   4.2209   8.3521   4.0396   11.076   5.4557 -2.723571 6.788442 
1 1 1   30   28   18 o   19.205   4.4657   5.0788   1.4794   3.5758   3.2809   6.3130   2.6941   16.667   6.6140   21.743   6.0022 -5.075609 8.931470 
1 1 1   30   28   19 o   22.974   4.3337   7.6667   1.7076   3.5236   4.6817   10.045   2.6880   16.776   7.3415   29.171   4.6073 -12.39488 8.667469 
1 1 1   30   29    0 o   19.163   3.2175   4.1147   0.8627   3.3270   2.0613   4.6817   1.4838   17.184   5.3939   21.141   3.5092 -3.956879 6.434958 
1 1 1   30   29    1 o   39.680   1.9131   16.006   1.0135   17.228   2.5682   15.209   1.6742   40.716   3.1538   38.644   2.1663 2.072353 3.826103 
1 1 1   30   29    2 o   37.932   2.0279   14.692   1.0746   18.371   2.4115   11.735   1.9384   42.168   2.8594   33.696   2.8763 8.471725 4.055818 
1 1 1   30   29    3 o   21.574   3.4273   5.5626   1.0999   2.2733   2.5375   8.0794   1.9415   15.425   5.8928   27.723   3.5016 -12.29788 6.854599 
1 1 1   30   29    4 o   17.778   3.6759   3.5805   0.9491   3.2901   2.5958   3.7478   1.4961   17.193   6.0563   18.364   4.1678 -1.171589 7.351839 
1 1 1   30   29    5 o   17.823   3.6819   3.6227   0.9663   3.9076   2.2794   3.4130   1.6773   18.308   5.6573   17.339   4.7137 0.9686909 7.363713 
1 1 1   30   29    6 f   16.686   3.9570   3.0915   1.0925   2.5405   2.8477   3.4345   1.7725   16.058   6.2156   17.314   4.8989 -1.256207 7.914055 
1 1 1   30   29    7 o   44.627   2.0277   20.895   1.2481   18.936   2.7494   22.524   2.2856   42.460   3.2377   46.794   2.4422 -4.334236 4.055468 
1 1 1   30   29    8 f   48.489   2.1032   24.533   1.4209   24.170   3.1304   24.834   2.6020   47.961   3.2634   49.018   2.6541 -1.056377 4.206469 
1 1 1   30   29    9 o   36.254   2.2735   14.123   1.1197   10.245   2.3009   17.799   2.1811   31.001   3.7111   41.508   2.6274 -10.50699 4.547018 
1 1 1   30   29   10 o   16.575   3.9440   2.8383   1.1495   5.4036   2.6757   0.9062   2.0152   20.917   6.0517   12.232   5.0594 8.684848 7.887976 
1 1 1   30   29   11 o   14.108   4.1757   1.2309   1.4077   2.0890   2.3040  -0.1167   3.6188   14.483   5.5939   13.733   6.2010 0.7503242 8.351335 
1 1 1   30   29   12 o   18.116   3.8732   3.5838   0.9839   6.4604   2.8969   2.1043   1.4899   22.478   6.2315   13.753   4.6017 8.725091 7.746445 
1 1 1   30   29   13 o   29.888   3.0177   10.254   1.1784   7.9810   2.5467   12.211   2.1934   25.933   5.0915   33.842   3.2407 -7.908733 6.035375 
1 1 1   30   29   14 o   11.045   3.7460  -2.5580   1.5467  -3.7786   2.6143  -0.7895   3.7878   8.9947   4.3937   13.095   6.0685 -4.100195 7.492095 
1 1 1   30   29   15 o   10.847   3.4002  -0.2458   1.0520  -1.3425   1.9814   0.9953   2.2426   9.2007   4.3086   12.493   5.2612 -3.291975 6.800340 
1 1 1   30   29   16 o   33.531   2.9509   12.481   1.3737   15.130   3.2195   10.509   2.3962   36.334   4.4303   30.727   3.8991 5.607422 5.901762 
1 1 1   30   29   17 o   11.459   3.7820  -0.6731   1.3065  -0.0553   1.8985  -2.0367   4.1902   10.281   4.5718   12.636   6.0261 -2.355118 7.564074 
1 1 1   30   29   18 o   17.641   4.7608   4.0770   1.6788   2.6634   5.4313   4.7094   2.4299   16.524   7.5124   18.758   5.8502 -2.233583 9.521585 
1 1 1   30   30    0 o   25.717   3.0523   7.2329   1.0490   7.0994   2.4084   7.3359   1.8586   25.030   4.9879   26.403   3.5196 -1.372461 6.104615 
1 1 1   30   30    1 o   13.910   3.6530   1.6944   0.9978   0.4823   2.4699   2.5160   1.6742   12.702   5.4416   15.118   4.8750 -2.415546 7.305931 
1 1 1   30   30    2 o   39.564   2.2845   16.621   1.1889   15.019   2.9123   17.725   2.0091   37.549   3.8779   41.578   2.4160 -4.029491 4.568976 
1 1 1   30   30    3 o   16.254   3.4515   2.9707   0.8608   2.4084   2.1320   3.3515   1.4438   15.189   5.4746   17.319   4.2047 -2.129557 6.902913 
1 1 1   30   30    4 o   26.442   3.3289   8.0036   1.0706   6.9888   2.8600   8.6108   1.7111   24.119   5.9566   28.766   2.9741 -4.647778 6.657814 
1 1 1   30   30    5 o   42.724   2.1682   18.827   1.2931   22.137   2.9522   16.248   2.3009   45.930   3.2138   39.517   2.9113 6.413898 4.336379 
1 1 1   30   30    6 o   54.744   2.1044   31.441   1.5764   29.743   3.6096   32.757   2.7986   53.083   3.4000   56.406   2.4808 -3.322590 4.208787 
1 1 1   30   30    7 o   21.374   3.2196   5.0879   0.9702   7.1823   2.1043   3.2963   1.8002   25.805   4.0774   16.944   4.9838 8.861105 6.439191 
1 1 1   30   30    8 o   16.315   3.8610   2.8531   1.1352   1.0168   2.9245   4.0182   1.8555   14.009   5.9588   18.620   4.9114 -4.610143 7.721958 
1 1 1   30   30    9 o   31.055   2.7711   10.340   1.2019   13.031   2.6726   8.1408   2.1842   34.733   3.8474   27.377   3.9892 7.356892 5.542164 
1 1 1   30   30   10 o   14.317   3.8901   2.0420   1.0970   2.3839   2.4576   1.7664   1.9814   15.106   5.7910   13.528   5.1958 1.577950 7.780245 
1 1 1   30   30   11 f   28.038   2.9319   8.6712   1.1107   11.674   2.4699   6.2177   2.0183   32.795   3.7657   23.282   4.4949 9.512966 5.863798 
1 1 1   30   30   12 o   25.698   3.8872   8.0653   1.3398   7.4035   3.2317   8.5340   2.2886   23.639   6.5911   27.756   4.1228 -4.116617 7.774318 
1 1 1   30   30   13 o   18.278   3.7701   4.1782   1.0629   3.2747   2.2610   4.9797   2.0060   16.304   5.6609   20.251   4.9807 -3.947655 7.540121 
1 1 1   30   30   14 o   15.433   4.0409   2.3285   1.3236  -0.1444   2.8477   4.4759   2.4730   12.204   5.5065   18.662   5.9155 -6.457414 8.081766 
1 1 1   30   30   15 o   33.202   2.7489   12.230   1.2894   12.853   2.6726   11.649   2.4914   33.979   3.9327   32.424   3.8419 1.555550 5.497861 
1 1 1   30   30   16 o   13.965   4.2322   1.2848   1.5276   3.0505   3.2317  -0.2980   2.8969   15.970   6.4758   11.961   5.4507 4.008892 8.464360 
1 1 1   30   30   17 o   18.339   4.1037   4.4631   1.2177   5.2531   2.3654   3.6250   2.5098   20.023   5.6572   16.655   5.9462 3.368042 8.207351 
1 1 1   30   30   18 o   11.185   3.7087  -3.4815   1.6992 -11.8641   5.0104   0.8202   2.5713  10.0000   5.0567   12.370   5.4267 -2.369267 7.417490 
1 1 1   30   31    0 o   16.383   3.8174   2.9607   0.9812   3.3362   2.5436   2.7249   1.5974   17.187   6.0008   15.579   4.7204 1.608183 7.634890 
1 1 1   30   31    1 o   44.614   1.9674   20.633   1.2053   20.438   2.7832   20.782   2.1258   44.213   3.1475   45.014   2.3613 -0.8011322 3.934773 
1 1 1   30   31    2 o   24.866   3.0015   6.6011   0.9588   7.7814   2.5344   5.8829   1.5421   26.062   5.0421   23.669   3.2577 2.393251 6.002952 
1 1 1   30   31    3 o   15.676   3.6361   2.7177   0.9021   2.7924   2.3009   2.6696   1.4838   15.961   5.6938   15.392   4.5238 0.5697145 7.272215 
1 1 1   30   31    4 o   17.275   3.6977   3.3957   0.9680   2.3624   2.8877   3.9168   1.4561   15.774   6.2222   18.775   3.9970 -3.001006 7.395392 
1 1 1   30   31    5 o   19.412   3.4197   4.0899   0.9340   6.8475   2.3470   2.2671   1.5514   24.448   4.9728   14.376   4.6957 10.07235 6.839436 
1 1 1   30   31    6 o   11.946   3.5817   0.6051   0.9949   0.8417   2.5283   0.4516   1.6404   13.159   5.5662   10.734   4.5092 2.424953 7.163430 
1 1 1   30   31    7 o   24.030   3.3186   6.6758   1.0965   4.2117   2.1627   9.2098   2.2241   18.794   5.4417   29.266   3.7998 -10.47213 6.637111 
1 1 1   30   31    8 o   27.431   3.4670   8.9067   1.1698   7.4097   3.0167   9.8550   1.9108   24.296   6.1894   30.566   3.1257 -6.269566 6.933921 
1 1 1   30   31    9 o   29.377   3.3927   10.155   1.2464   8.4203   3.0443   11.357   2.1105   26.042   5.9695   32.712   3.2258 -6.670050 6.785357 
1 1 1   30   31   10 o   11.508   3.8666  -2.2155   1.6095  -2.3409   2.7003  -2.0306   3.9844   10.217   4.8589   12.799   6.0162 -2.582204 7.733295 
1 1 1   30   31   11 o   21.846   3.7056   5.7219   1.1126   6.5403   2.5682   5.0964   1.9630   22.949   5.6302   20.743   4.8194 2.205862 7.411191 
1 1 1   30   31   12 f   16.477   3.7588   2.9975   1.2126  -0.1413   2.9768   5.1548   2.0459   12.375   5.6041   20.579   5.0107 -8.204207 7.517577 
1 1 1   30   31   13 o   22.926   3.7534   6.4497   1.1754   6.3959   2.7034   6.4911   2.0797   22.281   5.9517   23.572   4.5747 -1.291157 7.506718 
1 1 1   30   31   14 o   24.003   4.0959   7.1985   1.3559   9.8089   3.2164   5.2961   2.3439   27.604   5.9940   20.401   5.5839 7.202518 8.191892 
1 1 1   30   31   15 o   22.375   3.9617   6.3582   1.2401   7.8213   2.8078   5.2009   2.2211   24.539   5.8048   20.211   5.3929 4.327948 7.923339 
1 1 1   30   31   16 o   11.879   3.5897   0.5521   1.0881  -1.1428   3.0167   1.5084   1.7019   11.422   5.3401   12.336   4.7988 -0.9139433 7.179489 
1 1 1   30   31   17 o   22.720   5.1160   7.6902   1.6781   10.515   5.2070   6.3467   2.4760   23.533   8.5484   21.907   5.6232 1.626011 10.23209 
1 1 1   30   32    0 o   29.231   2.5110   8.5105   0.9290   11.403   2.7464   7.0318   1.4039   32.396   4.2388   26.066   2.6930 6.329515 5.021902 
1 1 1   30   32    1 o   14.640   3.5046   1.9922   0.9214  -0.4915   3.0966   3.0443   1.3117   12.764   5.7513   16.516   4.0064 -3.752852 7.009151 
1 1 1   30   32    2 o   17.533   3.5305   3.5120   0.8823   3.0290   2.5190   3.7724   1.3578   16.556   5.9524   18.511   3.7982 -1.955124 7.061023 
1 1 1   30   32    3 o   14.373   3.6719   2.0736   0.9592   1.4838   2.3869   2.4699   1.6036   13.847   5.5858   14.899   4.7677 -1.051633 7.343844 
1 1 1   30   32    4 o   13.731   3.8675   1.4062   1.0470   2.9737   2.8293   0.4854   1.6620   16.624   6.2589   10.837   4.5449 5.786870 7.734993 
1 1 1   30   32    5 o   14.583   3.7065   2.0177   1.0240   0.3256   2.9030   2.9399   1.5821   13.142   5.7660   16.023   4.6591 -2.880911 7.413065 
1 1 1   30   32    6 o   31.469   2.9676   11.210   1.1590   9.5908   2.8754   12.303   1.9415   28.613   5.2181   34.325   2.8281 -5.712461 5.935229 
1 1 1   30   32    7 o   14.996   3.9888   2.2641   1.0199   3.5451   3.0351   1.6159   1.5360   17.324   6.4904   12.668   4.6388 4.656159 7.977699 
1 1 1   30   32    8 o   19.316   3.5773   4.5038   0.9983   3.6803   2.2856   5.1425   1.7725   17.404   5.6995   21.229   4.3248 -3.825573 7.154603 
1 1 1   30   32    9 o   25.980   3.4130   7.5627   1.1548   9.2713   3.0013   6.4942   1.8770   27.566   5.6385   24.393   3.8474 3.173429 6.826043 
1 1 1   30   32   10 o   16.368   4.0945   3.1774   1.1462   3.2041   3.0228   3.1611   1.8463   16.513   6.4013   16.223   5.1073 0.2891998 8.189095 
1 1 1   30   32   11 o   28.045   3.4177   8.9845   1.2899   11.548   3.2164   7.2683   2.1535   31.114   5.1687   24.976   4.4729 6.138060 6.835400 
1 1 1   30   32   12 o   17.848   4.2596   3.8857   1.2491   5.8952   3.0413   2.4852   2.1197   20.892   6.5507   14.805   5.4466 6.087009 8.519196 
1 1 1   30   32   13 o   18.461   4.1512   4.3115   1.1708   5.5081   2.9215   3.5113   1.9538   20.095   6.4358   16.828   5.2452 3.266249 8.302496 
1 1 1   30   32   14 o   14.877   4.1314   2.4550   1.2731   1.9323   3.1273   2.8140   2.1473   14.539   6.1723   15.215   5.4932 -0.6754560 8.262744 
1 1 1   30   32   15 o   13.167   4.0787   0.8492   1.3848   1.5514   2.0767  -0.5560   4.1564   12.880   5.2041   13.454   6.2817 -0.5740004 8.157344 
1 1 1   30   32   16 o   16.613   4.3663   3.4153   1.2215   3.4038   4.8906   3.4191   1.6282   16.601   7.3647   16.624   4.6924 -0.2305412E-01 8.732525 
1 1 1   30   33    0 o   16.846   3.8947   2.3658   0.7438   6.7400   3.3976   1.1397   0.9523   23.010   6.8667   10.681   3.6773 12.32826 7.789315 
1 1 1   30   33    1 o   11.319   3.5058   0.2483   0.9108  -0.2273   2.9798   0.4577   1.3117   12.764   5.7003   9.8738   4.0827 2.890337 7.011560 
1 1 1   30   33    2 o   21.682   3.4263   5.2672   0.9532   6.1563   2.5897   4.7493   1.5084   22.577   5.7247   20.788   3.7665 1.789215 6.852648 
1 1 1   30   33    3 o   15.544   3.2122   1.8345   1.0798  -3.8154   3.0720   4.8968   1.6650   10.177   4.9225   20.911   4.1283 -10.73382 6.424439 
1 1 1   30   33    4 o   10.457   3.2510  -0.0920   0.9069  -1.0199   2.3962   0.4731   1.4592   10.678   4.9001   10.236   4.2738 0.4421244 6.502007 
1 1 1   30   33    5 o   33.787   2.4978   11.549   1.1120   16.079   3.0751   8.9825   1.7418   38.348   4.0095   29.227   2.9799 9.121237 4.995531 
1 1 1   30   33    6 o   28.941   2.6918   9.1621   1.0367   8.6753   2.5098   9.5048   1.7664   27.816   4.5115   30.067   2.9375 -2.250937 5.383531 
1 1 1   30   33    7 o   21.494   3.9959   5.4338   1.1703   7.8029   3.0751   3.9782   1.8893   24.737   6.2177   18.251   5.0210 6.485924 7.991862 
1 1 1   30   33    8 o   23.981   3.2913   6.4598   1.0364   8.4418   2.6143   5.1579   1.7172   26.676   5.0827   21.286   4.1828 5.390099 6.582550 
1 1 1   30   33    9 o   22.081   3.9913   5.7556   1.1511   8.4296   3.2625   4.2977   1.7787   25.176   6.4503   18.985   4.7028 6.191217 7.982617 
1 1 1   30   33   10 o   11.024   3.7163  -1.6103   1.3757  -1.4408   2.0797  -1.9415   4.0643   9.3386   4.3805   12.709   6.0046 -3.370171 7.432656 
1 1 1   30   33   11 o   19.054   4.1394   4.5678   1.1926   5.4436   2.8355   3.9322   2.0582   20.267   6.3192   17.841   5.3486 2.425543 8.278872 
1 1 1   30   33   12 o   12.305   3.5716   1.1255   1.0153   0.4055   2.0890   1.8063   1.9753   11.319   4.9291   13.291   5.1700 -1.971436 7.143165 
1 1 1   30   33   13 o   15.039   4.1736   2.4573   1.2304   4.2271   3.1519   1.3240   2.0183   17.611   6.6108   12.468   5.0962 5.143091 8.347109 
1 1 1   30   33   14 o   14.777   4.4491   2.0338   1.6407   2.5283   3.0228   1.4469   3.5881   15.137   6.2202   14.416   6.3629 0.7203979 8.898173 
1 1 1   30   33   15 o   16.673   4.7258   3.3322   1.8884   5.4774   3.2440   0.3441   4.5189   19.152   6.7679   14.195   6.5975 4.956847 9.451507 
1 1 1   30   34    0 o   14.408   4.2188   1.2935   0.7631   5.4098   4.3008   0.4055   0.9277   20.254   7.6908   8.5631   3.4708 11.69073 8.437678 
1 1 1   30   34    1 o   14.067   4.3410   0.3036   1.7150   2.1166   3.0812  -1.9722   3.8676   15.380   6.2933   12.754   5.9811 2.625426 8.682083 
1 1 1   30   34    2 o   15.226   3.5554   2.5617   0.8977   1.6282   2.5498   3.0689   1.3855   14.057   5.7339   16.394   4.2053 -2.337410 7.110717 
1 1 1   30   34    3 o   19.920   3.6242   4.5064   0.9325   5.7477   2.7187   3.8584   1.4193   21.326   6.0777   18.513   3.9496 2.812834 7.248305 
1 1 1   30   34    4 o   18.595   3.6115   3.9287   0.8504   4.5773   2.8262   3.6495   1.2165   18.977   6.3379   18.213   3.4645 0.7639217 7.223021 
1 1 1   30   34    5 o   43.465   2.0704   19.308   1.1830   22.720   3.1642   17.271   1.8893   46.034   3.4368   40.897   2.3098 5.137005 4.140845 
1 1 1   30   34    6 o   12.039   3.5407   0.9009   0.9565   1.5882   2.3439   0.4270   1.6159   13.606   5.5159   10.473   4.4409 3.133265 7.081403 
1 1 1   30   34    7 o   19.599   3.1646   4.6036   1.1195  -0.4854   2.6972   8.2145   1.9139   11.638   5.2919   27.560   3.4721 -15.92194 6.329262 
1 1 1   30   34    8 o   15.437   3.8224   2.7326   1.0928   1.4131   2.7310   3.6127   1.8217   13.671   5.7840   17.202   4.9987 -3.530889 7.644784 
1 1 1   30   34    9 o   27.847   3.3168   8.8853   1.2173   9.8242   2.9860   8.2391   2.0552   28.296   5.4717   27.399   3.7505 0.8968334 6.633660 
1 1 1   30   34   10 o   26.475   3.1829   8.4611   1.0566   6.0150   2.4760   10.282   1.8432   21.823   5.6354   31.126   2.9609 -9.302746 6.365857 
1 1 1   30   34   11 o   14.640   4.5056   1.6105   1.7042   0.5591   2.9952   2.9983   3.9537   12.955   5.7532   16.326   6.9357 -3.370877 9.011262 
1 1 1   30   34   12 f   15.796   3.8490   3.0197   1.1058   1.7050   2.3194   4.2179   2.1135   13.427   5.4715   18.164   5.4148 -4.736994 7.697908 
1 1 1   30   34   13 o   10.767   3.4763  -0.7263   1.1912  -2.5498   3.0597   0.4362   1.9507   10.527   5.0510   11.007   4.7776 -0.4792929 6.952510 
1 1 1   30   34   14 o   11.093   3.4124  -0.0273   1.0713  -1.8371   2.1504   1.7695   2.1350   9.0285   4.3083   13.158   5.2931 -4.129583 6.824856 
1 1 1   30   35    0 f   16.327   3.5653   2.7764   0.6496   0.5222   4.3100   3.1764   0.7649   15.079   6.7904   17.576   2.1761 -2.496820 7.130531 
1 1 1   30   35    1 o   12.096   4.0315  -1.9000   1.7194  -2.4361   4.2301  -1.5329   2.8969   12.945   6.1208   11.247   5.2485 1.697948 8.062936 
1 1 1   30   35    2 o   11.277   3.2879   0.7871   0.7913   0.4454   2.2641   0.9708   1.2165   11.928   5.1619   10.625   4.0740 1.303160 6.575892 
1 1 1   30   35    3 o   14.033   3.4848   2.1431   0.8607   1.6957   2.0613   2.4637   1.4776   13.431   5.2697   14.635   4.5615 -1.204387 6.969683 
1 1 1   30   35    4 o   15.183   4.4452   1.8760   1.5958   2.9153   2.6327   0.2765   4.0520   15.942   6.0279   14.423   6.5347 1.518789 8.890321 
1 1 1   30   35    5 o   13.452   3.4924   1.7609   0.8120   3.2932   2.2272   0.8817   1.2780   16.410   5.6261   10.494   4.1393 5.916532 6.984722 
1 1 1   30   35    6 o   33.839   2.8038   12.422   1.2564   14.515   3.2870   11.127   2.0337   35.455   4.6355   32.222   3.1557 3.233398 5.607686 
1 1 1   30   35    7 o   10.333   3.0928  -0.0103   0.8565  -1.8924   2.1320   1.2534   1.4316   9.1036   4.3237   11.563   4.4235 -2.459119 6.185629 
1 1 1   30   35    8 o   19.317   4.0761   4.7227   1.1804   4.7063   2.9000   4.7339   1.9907   18.874   6.4201   19.761   5.0241 -0.8873634 8.152230 
1 1 1   30   35    9 o   11.834   3.8361  -0.9558   1.4827  -2.7464   2.8877   0.9339   3.0474   10.175   4.8878   13.492   5.9136 -3.317858 7.672163 
1 1 1   30   35   10 o   11.904   3.9210  -1.1123   1.6114  -2.0797   3.0904  -0.0584   3.3669   10.924   5.1966   12.885   5.8730 -1.960803 7.841949 
1 1 1   30   35   11 o   25.924   3.4843   8.1061   1.2131   7.9380   2.7832   8.2360   2.1504   24.799   5.7235   27.048   3.9751 -2.249237 6.968516 
1 1 1   30   35   12 o   19.364   3.8057   4.7745   1.0687   5.6033   2.3962   4.1073   1.9292   20.686   5.6386   18.043   5.1126 2.642673 7.611359 
1 1 1   30   35   13 o   19.721   4.3537   5.1593   1.2334   7.5110   3.4898   3.8738   1.9077   22.075   7.0303   17.367   5.1376 4.707918 8.707477 
1 1 1   30   36    0 o   16.292   3.3359   2.7336   0.5024   3.1181   3.0321   2.6573   0.6021   16.463   6.4050   16.122   1.8674 0.3410358 6.671711 
1 1 1   30   36    1 o   9.2619   3.0995  -0.5276   0.5856  -5.8245   4.1441   0.3441   0.6820   11.016   5.4227   7.5080   3.0034 3.507975 6.198904 
1 1 1   30   36    2 o   18.155   3.4159   3.6986   0.6887   4.0335   2.9000   3.5942   0.9032   17.724   6.3852   18.587   2.4295 -0.8638668 6.831820 
1 1 1   30   36    3 o   16.252   3.3979   3.1714   0.8777   1.8770   2.3593   3.9383   1.3978   13.905   5.5764   18.598   3.8843 -4.693411 6.795854 
1 1 1   30   36    4 o   14.883   3.6783   2.5050   0.9110   2.2149   2.7187   2.6511   1.3701   14.723   5.9521   15.043   4.3234 -0.3202877 7.356596 
1 1 1   30   36    5 o   26.353   3.5267   8.6381   1.1376   6.5679   2.9798   9.9164   1.8401   22.168   6.3776   30.539   3.0127 -8.371542 7.053363 
1 1 1   30   36    6 o   15.407   3.9784   2.7127   1.1064   2.4760   2.8477   2.8631   1.8094   15.306   6.1314   15.507   5.0712 -0.2003927 7.956846 
1 1 1   30   36    7 o   13.867   3.7727   2.0286   1.0301   2.2579   2.3255   1.8463   1.8493   14.447   5.6117   13.287   5.0439 1.160016 7.545323 
1 1 1   30   36    8 f   17.145   3.9906   3.3574   1.0618   6.5587   2.9798   1.5852   1.6497   21.821   6.4101   12.470   4.7550 9.350383 7.981181 
1 1 1   30   36    9 o   22.316   3.3542   6.4108   1.0371   3.5789   2.4637   8.4695   1.7910   16.642   5.8963   27.991   3.1992 -11.34888 6.708338 
1 1 1   30   36   10 o   10.670   3.5544  -1.8492   1.3980  -3.3147   2.6757  -0.2458   2.9276   9.3090   4.5261   12.031   5.4817 -2.721560 7.108747 
1 1 1   30   36   11 f   18.873   4.1607   4.1978   1.6854   8.3220   2.8508  -1.7664   4.1226   25.185   5.7792   12.561   5.9872 12.62327 8.321435 
1 1 1   30   37    0 o   14.131   4.5564  -0.0344   2.0635  -1.7019   4.3346   1.4807   3.9383   13.202   6.2260   15.061   6.6542 -1.858134 9.112701 
1 1 1   30   37    1 o   17.327   4.8186   3.3741   1.7288   0.9492   2.9553   6.7922   4.1656   13.446   5.8590   21.207   7.6516 -7.760542 9.637117 
1 1 1   30   37    2 o   27.907   3.8664   7.4929   0.6651   13.382   4.6111   6.5003   0.7772   30.524   7.5785   25.289   1.5367 5.235083 7.732715 
1 1 1   30   37    3 o   11.108   3.6670   0.1570   0.7446  -0.1444   4.2424   0.2212   0.9032   14.222   6.5236   7.9935   3.3513 6.228138 7.334089 
1 1 1   30   37    4 f   11.016   3.3304   0.4459   0.8966  -0.3410   2.3992   0.9155   1.4316   11.160   5.0437   10.872   4.3506 0.2873316 6.660797 
1 1 1   30   37    5 o   12.030   3.5974   0.9397   0.9351   1.6128   2.7187   0.5868   1.4254   13.868   5.8144   10.191   4.2375 3.676734 7.194705 
1 1 1   30   37    6 o   26.685   2.8987   7.6314   1.0348   10.915   2.7679   5.6709   1.6527   30.699   4.5080   22.671   3.6451 8.028824 5.797327 
1 1 1   30   37    7 o   14.301   4.4948   0.3351   1.7861  -2.7556   3.0228   4.7985   4.3653   10.362   4.9836   18.241   7.4818 -7.878072 8.989655 
1 1 1   30   37    8 o   19.033   3.9860   4.7628   1.1727   3.8554   3.0597   5.3268   1.9016   17.024   6.4803   21.042   4.6430 -4.017641 7.971987 
1 1 1   30   37    9 o   16.240   4.5589   3.0591   1.6782   5.0043   3.1795   0.8847   3.5543   18.668   6.6898   13.812   6.1953 4.856629 9.117862 
1 1 1   30   37   10 o   17.515   4.1710   3.8304   1.1690   6.8444   3.1334   2.0367   1.8647   21.623   6.6231   13.406   5.0718 8.217405 8.341969 
1 1 1   30   38    0 o   30.497   4.5619   12.145   1.9060   9.5293   3.5359   15.203   4.1349   26.580   6.6590   34.414   6.2371 -7.833164 9.123806 
1 1 1   30   38    1 o   21.194   5.7307   6.8156   2.4440   3.5113   4.4052   10.933   5.4897   17.278   7.3300   25.110   8.8110 -7.831093 11.46133 
1 1 1   30   38    2 o   21.669   5.7324   6.9850   2.3338   2.8477   3.8461   13.369   5.9351   16.213   6.8620   27.124   9.1845 -10.91138 11.46485 
1 1 1   30   38    3 o   15.006   4.2900   1.7406   1.5751   4.5773   3.0781  -1.2319   3.2256   18.243   6.5779   11.770   5.5090 6.473731 8.580090 
1 1 1   30   38    4 o   14.227   4.5862   0.4552   2.0594   1.5606   4.0612  -0.6820   4.1779   15.003   6.6787   13.451   6.2872 1.552393 9.172463 
1 1 1   30   38    5 o   13.981   4.1171   0.6855   1.5209   2.9645   2.1873  -4.5158   4.9920   15.503   5.5493   12.460   6.0834 3.042272 8.234217 
1 1 1   30   38    6 o   12.658   3.6602   1.4005   0.9253   1.9630   2.7494   1.1151   1.3947   14.212   5.8958   11.103   4.3390 3.109204 7.320392 
1 1 1   30   38    7 o   16.600   3.5211   3.3755   1.0308   0.9830   2.7310   4.8261   1.6558   12.936   5.6345   20.265   4.2242 -7.328351 7.042136 
1 1 1   30   38    8 o   9.7431   3.1219  -0.5398   0.9517  -1.6128   2.1842   0.2888   1.6865   9.3042   4.3988   10.182   4.4313 -0.8778925 6.243864 
1 1 1   30   39    0 o   18.274   5.5618   4.7409   2.5152   3.4437   4.3069   6.5618   6.0457   16.856   7.2022   19.692   8.4771 -2.836786 11.12353 
1 1 1   30   39    1 o   19.704   5.6648   6.1858   2.5544   7.2591   4.5005   4.7770   5.9075   21.073   7.9017   18.336   8.1193 2.737368 11.32959 
1 1 1   30   39    2 o   23.739   5.4664   9.2262   2.3101   10.764   3.8154   6.8659   5.8552   27.529   6.9297   19.949   8.4561 7.579788 10.93283 
1 1 1   30   39    3 o   13.146   4.4510  -2.9733   2.4350  -0.2918   4.2639  -6.5434   5.6771   13.779   6.4059   12.513   6.1813 1.266295 8.901919 
1 1 1   30   39    4 o   17.256   5.3607   3.6059   2.5642   4.5097   4.5773   2.4545   5.8307   17.849   7.5167   16.663   7.6452 1.186205 10.72145 
1 1 1   30   39    5 o   24.221   5.9500   10.446   2.4811   9.7106   3.8062   11.824   7.1270   25.515   7.1656   22.927   9.5007 2.587532 11.89995 
1 1 1   30   39    6 o   16.525   5.2114   3.2742   2.3349   2.1043   3.8339   5.0964   5.9720   15.015   6.6066   18.035   8.0615 -3.020017 10.42283 
1 1 1   30   40    0 o   19.221   5.5292   5.7958   2.4273   6.8536   4.3284   4.4452   5.5265   20.546   7.7403   17.896   7.8978 2.650604 11.05840 
1 1 1   30   40    1 o   15.157   4.7683   1.9286   1.8393   0.7035   2.8692   4.1165   5.1241   12.814   5.6683   17.501   7.6694 -4.686999 9.536696 
1 1 1   30   40    2 o   15.223   4.8866   1.5872   2.2939   1.7633   4.4974   1.4039   4.6817   15.285   6.9070   15.161   6.9144 0.1246481 9.773171 
1 1 1   30   40    3 o   31.422   5.4758   15.068   2.3006   13.369   3.7233   17.815   6.0211   31.637   6.1022   31.208   9.0940 0.4287243 10.95162 
1 1 1   30   40    4 o   14.690   4.8646   0.8055   2.3953  -0.3011   4.0520   2.4054   5.8583   13.224   6.1853   16.156   7.5101 -2.931741 9.729262 
1 1 1   31    0    0 o   64.541   2.4134   41.985   3.1058   41.985   3.1058   41.985   3.1058   64.541   2.4134   64.541   2.4134 0.000000 0.000000 
1 1 1   31    0    1 o   25.553   3.4135   6.9212   1.6957   6.9212   1.6957   6.9212   1.6957   25.553   3.4135   25.553   3.4135 0.000000 0.000000 
1 1 1   31    0    2 o   39.118   3.0847   15.683   2.3839   15.683   2.3839   15.683   2.3839   39.118   3.0847   39.118   3.0847 0.000000 0.000000 
1 1 1   31    0    3 o   90.414   2.3257   82.219   4.1994   82.219   4.1994   82.219   4.1994   90.414   2.3257   90.414   2.3257 0.000000 0.000000 
1 1 1   31    0    4 o   52.428   2.0547   27.697   2.1473   27.697   2.1473   27.697   2.1473   52.428   2.0547   52.428   2.0547 0.000000 0.000000 
1 1 1   31    0    5 o   75.466   2.0591   57.259   3.1027   57.259   3.1027   57.259   3.1027   75.466   2.0591   75.466   2.0591 0.000000 0.000000 
1 1 1   31    0    6 o   25.600   3.3334   6.7215   1.7050   6.7215   1.7050   6.7215   1.7050   25.600   3.3334   25.600   3.3334 0.000000 0.000000 
1 1 1   31    0    7 o   50.127   2.3025   25.399   2.2979   25.399   2.2979   25.399   2.2979   50.127   2.3025   50.127   2.3025 0.000000 0.000000 
1 1 1   31    0    8 o   69.822   2.0476   49.066   2.8539   49.066   2.8539   49.066   2.8539   69.822   2.0476   69.822   2.0476 0.000000 0.000000 
1 1 1   31    0    9 o   31.872   2.9031   10.491   1.8217   10.491   1.8217   10.491   1.8217   31.872   2.9031   31.872   2.9031 0.000000 0.000000 
1 1 1   31    0   10 o   17.261   6.8986   4.2731   2.2979   4.2731   2.2979   4.2731   2.2979   17.261   6.8986   17.261   6.8986 0.000000 0.000000 
1 1 1   31    0   11 o   21.822   5.1423   5.5941   1.9476   5.5941   1.9476   5.5941   1.9476   21.822   5.1423   21.822   5.1423 0.000000 0.000000 
1 1 1   31    0   12 o   9.0182   5.8767   0.1137   2.4883   0.1137   2.4883   0.1137   2.4883   9.0182   5.8767   9.0182   5.8767 0.000000 0.000000 
1 1 1   31    0   13 o   32.789   3.2925   11.231   2.1197   11.231   2.1197   11.231   2.1197   32.789   3.2925   32.789   3.2925 0.000000 0.000000 
1 1 1   31    0   14 o   61.591   2.6592   38.535   3.2625   38.535   3.2625   38.535   3.2625   61.591   2.6592   61.591   2.6592 0.000000 0.000000 
1 1 1   31    0   15 o   36.590   3.6027   14.042   2.5897   14.042   2.5897   14.042   2.5897   36.590   3.6027   36.590   3.6027 0.000000 0.000000 
1 1 1   31    0   16 o   39.876   2.6312   16.294   2.0797   16.294   2.0797   16.294   2.0797   39.876   2.6312   39.876   2.6312 0.000000 0.000000 
1 1 1   31    0   17 o   47.519   3.1374   23.289   2.9553   23.289   2.9553   23.289   2.9553   47.519   3.1374   47.519   3.1374 0.000000 0.000000 
1 1 1   31    0   18 o   23.766   4.7948   6.4973   2.0214   6.4973   2.0214   6.4973   2.0214   23.766   4.7948   23.766   4.7948 0.000000 0.000000 
1 1 1   31    0   19 o   59.046   3.0108   35.862   3.5359   35.862   3.5359   35.862   3.5359   59.046   3.0108   59.046   3.0108 0.000000 0.000000 
1 1 1   31    0   20 o   19.423   7.2344   5.4712   2.6051   5.4712   2.6051   5.4712   2.6051   19.423   7.2344   19.423   7.2344 0.000000 0.000000 
1 1 1   31    0   21 o   36.757   2.8675   14.051   2.0828   14.051   2.0828   14.051   2.0828   36.757   2.8675   36.757   2.8675 0.000000 0.000000 
1 1 1   31    0   22 o   56.366   2.9576   32.858   3.3147   32.858   3.3147   32.858   3.3147   56.366   2.9576   56.366   2.9576 0.000000 0.000000 
1 1 1   31    0   23 o   38.951   3.6357   16.226   2.7863   16.226   2.7863   16.226   2.7863   38.951   3.6357   38.951   3.6357 0.000000 0.000000 
1 1 1   31    0   24 o   19.099   7.1789   5.4774   2.5528   5.4774   2.5528   5.4774   2.5528   19.099   7.1789   19.099   7.1789 0.000000 0.000000 
1 1 1   31    0   25 o   11.135   6.2463   2.1105   2.0705   2.1105   2.0705   2.1105   2.0705   11.135   6.2463   11.135   6.2463 0.000000 0.000000 
1 1 1   31    0   26 f   24.001   5.3397   7.0656   2.2364   7.0656   2.2364   7.0656   2.2364   24.001   5.3397   24.001   5.3397 0.000000 0.000000 
1 1 1   31    1    0 o   61.321   1.4998   37.845   1.2994   39.260   2.5774   36.406   2.6204   62.487   2.0623   60.154   2.1781 2.332863 2.999542 
1 1 1   31    1    1 o   40.049   1.8886   16.267   1.0565   12.893   2.0490   19.857   2.1811   35.713   2.8687   44.385   2.4571 -8.671577 3.777146 
1 1 1   31    1    2 o   51.054   1.8619   26.296   1.3194   26.453   2.9737   26.170   2.3716   51.138   2.9075   50.969   2.3265 0.1691666 3.723738 
1 1 1   31    1    3 f   70.461   1.6121   50.056   1.5989   49.164   3.3638   50.863   3.0474   69.833   2.4085   71.089   2.1434 -1.256104 3.224113 
1 1 1   31    1    4 o   23.290   2.9623   5.9374   0.9283   9.6553   1.9415   2.5313   1.7787   30.853   3.1464   15.727   5.0201 15.12574 5.924668 
1 1 1   31    1    5 o   47.441   1.7926   22.842   1.1933   25.055   2.3224   20.503   2.4545   49.853   2.3293   45.029   2.7255 4.823227 3.585221 
1 1 1   31    1    6 o   9.5297   2.9123  -1.2064   0.7932  -3.0996   1.4316   1.1459   1.7787   6.3441   3.1268   12.715   4.9142 -6.371130 5.824651 
1 1 1   31    1    7 o   27.360   2.5847   8.0995   0.8972   5.9167   2.0367   9.8181   1.6036   23.564   4.4833   31.156   2.5735 -7.592390 5.169403 
1 1 1   31    1    8 o   92.981   1.6002   87.304   2.1027   91.567   4.2271   83.085   4.1841   95.257   2.2188   90.705   2.3064 4.552017 3.200401 
1 1 1   31    1    9 o   97.296   1.6124   95.900   2.2089   89.346   4.5312  102.135   4.3100   93.985   2.4106  100.607   2.1420 -6.621696 3.224772 
1 1 1   31    1   10 o   15.633   3.7428   2.2064   1.0520   0.6451   1.9937   3.9506   2.2272   12.259   5.0470   19.007   5.5284 -6.748480 7.485662 
1 1 1   31    1   11 o   20.050   3.9547   4.4276   1.1878   3.2655   2.3378   5.6279   2.4146   17.562   5.7643   22.539   5.4158 -4.977591 7.909349 
1 1 1   31    1   12 f   27.317   3.3841   8.0757   1.2633   9.6737   2.5498   6.5065   2.5037   30.416   4.1915   24.218   5.3140 6.198082 6.768102 
1 1 1   31    1   13 o   39.671   2.0720   16.090   1.1600   15.378   2.2118   16.874   2.4392   38.775   2.8521   40.567   3.0063 -1.792038 4.144013 
1 1 1   31    1   14 o   23.365   3.7933   6.1256   1.2288   6.4604   2.4576   5.7907   2.4576   24.058   5.2528   22.672   5.4740 1.386398 7.586623 
1 1 1   31    1   15 o   27.755   3.4177   8.4374   1.2968   10.159   2.6388   6.7738   2.5498   30.986   4.2581   24.523   5.3470 6.462952 6.835319 
1 1 1   31    1   16 o   41.414   2.0322   17.486   1.1808   20.358   2.6143   15.120   2.1535   44.462   2.9399   38.367   2.8064 6.094772 4.064346 
1 1 1   31    1   17 o   13.206   3.7723   1.1753   1.0796   1.1059   1.9692   1.2595   2.3900   12.699   5.0937   13.713   5.5656 -1.014659 7.544608 
1 1 1   31    1   18 o   12.971   3.7124   0.9533   1.0123   1.6988   1.4746  -0.6789   3.2287   12.978   4.5653   12.964   5.8555 0.1362133E-01 7.424868 
1 1 1   31    1   19 o   13.048   3.8619   0.7018   1.2056  -0.4454   2.2026   2.0890   2.6634   10.938   4.8923   15.157   5.9768 -4.219532 7.723769 
1 1 1   31    1   20 o   35.124   2.7820   13.326   1.3646   11.210   2.7525   15.406   2.7064   32.116   4.2853   38.132   3.5488 -6.015965 5.563944 
1 1 1   31    1   21 o   12.927   3.9895   0.2671   1.3545   1.2104   2.1320  -1.3763   3.7140   12.878   5.2465   12.975   6.0115 -0.9703445E-01 7.978957 
1 1 1   31    1   22 f   18.071   4.2151   3.9821   1.2764   5.2347   2.6450   2.8140   2.4668   20.344   6.0560   15.798   5.8646 4.545381 8.430279 
1 1 1   31    1   23 o   26.974   3.8839   8.9606   1.4315   8.0363   2.8570   9.8888   2.8692   25.270   5.7763   28.677   5.1935 -3.407084 7.767788 
1 1 1   31    1   24 o   38.674   2.5574   16.248   1.3954   14.948   2.6511   17.692   2.9460   37.082   3.5747   40.266   3.6583 -3.183151 5.114794 
1 1 1   31    1   25 o   14.290   3.5241   2.1321   0.9668   0.4086   1.8770   3.9629   1.9937   10.853   4.6983   17.727   5.2540 -6.873820 7.048236 
1 1 1   31    1   26 o   15.802   3.5907   3.0889   0.9297   2.2979   1.8248   3.9107   1.8954   13.997   5.0628   17.607   5.0932 -3.610089 7.181453 
1 1 1   31    2    0 o   53.139   1.8967   28.407   1.4173   30.020   3.0659   27.021   2.6358   54.512   2.8121   51.765   2.5459 2.746517 3.793344 
1 1 1   31    2    1 o   48.602   1.6335   23.443   1.1077   18.951   1.9753   29.178   2.5221   43.383   2.2766   53.820   2.3431 -10.43663 3.266926 
1 1 1   31    2    2 o   67.594   1.5738   45.493   1.4837   35.239   2.6819   58.190   3.3208   59.154   2.2668   76.034   2.1838 -16.87968 3.147611 
1 1 1   31    2    3 o   44.365   1.7752   19.452   1.0804   17.086   1.8340   22.843   2.6296   41.192   2.2261   47.539   2.7658 -6.346832 3.550384 
1 1 1   31    2    4 o   66.391   1.5705   44.274   1.4707   47.650   3.1150   41.254   2.7863   68.773   2.2647   64.009   2.1765 4.763763 3.141012 
1 1 1   31    2    5 o   71.511   1.6086   51.406   1.6231   55.883   3.4222   47.367   3.0874   74.459   2.2980   68.562   2.2515 5.896629 3.217183 
1 1 1   31    2    6 o   66.004   1.4612   43.844   1.3634   42.326   2.6726   45.426   2.7832   64.839   2.0610   67.169   2.0718 -2.329819 2.922353 
1 1 1   31    2    7 o   44.729   1.7882   20.399   1.1170   22.951   2.1627   17.673   2.3101   47.694   2.2672   41.763   2.7658 5.931736 3.576307 
1 1 1   31    2    8 o   56.248   1.7171   31.955   1.3631   28.923   2.6358   35.202   2.8232   53.478   2.4643   59.018   2.3918 -5.539326 3.434194 
1 1 1   31    2    9 o   16.141   3.4013   2.6711   0.8614   1.5667   1.5944   3.9690   1.8739   13.169   4.7355   19.113   4.8837 -5.943773 6.802571 
1 1 1   31    2   10 o   30.653   2.6733   9.5529   1.0731   15.084   2.5805   5.6156   1.8371   38.363   3.3633   22.943   4.1564 15.41990 5.346691 
1 1 1   31    2   11 o   42.099   2.3082   18.458   1.3309   12.890   2.5989   24.303   2.7279   35.346   3.6764   48.852   2.7920 -13.50641 4.616448 
1 1 1   31    2   12 o   21.620   3.6327   5.1189   1.0945   3.9076   1.9999   6.5833   2.4177   18.802   5.1629   24.438   5.1119 -5.635612 7.265486 
1 1 1   31    2   13 o   28.646   2.2751   8.3604   0.9124   6.8260   1.6589   10.236   2.0275   25.754   3.2206   31.539   3.2143 -5.785091 4.550184 
1 1 1   31    2   14 o   19.067   3.5328   4.0002   1.0977   6.4389   2.0552   1.2042   2.3562   24.379   4.3736   13.755   5.5492 10.62442 7.065598 
1 1 1   31    2   15 o   44.135   2.0518   20.061   1.2721   20.973   2.4299   19.059   2.6696   45.275   2.6836   42.995   3.1045 2.279472 4.103594 
1 1 1   31    2   16 o   40.501   1.7846   16.525   1.0076   20.991   2.2886   13.013   1.8002   45.318   2.5251   35.683   2.5225 9.635818 3.569171 
1 1 1   31    2   17 o   39.782   2.4188   16.527   1.3603   16.143   2.6634   16.927   2.7802   39.328   3.3862   40.236   3.4548 -0.9083824 4.837563 
1 1 1   31    2   18 o   47.466   2.0092   23.346   1.3400   19.784   2.6112   27.101   2.7525   43.655   2.9907   51.278   2.6839 -7.623047 4.018432 
1 1 1   31    2   19 o   51.300   2.2204   27.555   1.6065   26.892   3.3208   28.176   3.1119   50.598   3.2816   52.003   2.9921 -1.404865 4.440888 
1 1 1   31    2   20 o   28.775   3.5038   9.4548   1.3622   6.9427   2.6911   12.030   2.7587   24.187   5.6581   33.362   4.1344 -9.175480 7.007621 
1 1 1   31    2   21 f   45.180   2.1169   21.275   1.3446   18.712   2.4822   24.306   2.9338   42.270   2.9361   48.090   3.0503 -5.820023 4.233817 
1 1 1   31    2   22 o   60.181   1.8961   37.784   1.6114   40.824   3.2870   34.861   3.1611   62.607   2.6251   57.754   2.7367 4.852394 3.792186 
1 1 1   31    2   23 o   31.984   2.9312   11.444   1.3231   10.552   2.6204   12.352   2.6726   30.614   4.2798   33.354   4.0065 -2.739948 5.862485 
1 1 1   31    2   24 o   32.982   2.7413   12.043   1.2485   12.546   2.2702   11.428   2.7740   34.158   3.3231   31.807   4.3607 2.351587 5.482597 
1 1 1   31    2   25 o   20.815   3.4662   5.3311   1.0246   7.0871   2.1289   3.7018   1.9753   24.496   4.5148   17.135   5.2606 7.361343 6.932349 
1 1 1   31    2   26 o   11.571   3.6104   0.3882   1.1325   0.8571   2.5805   0.0215   2.0183   12.556   5.4730   10.585   4.7101 1.971519 7.220709 
1 1 1   31    3    0 o   33.934   2.2243   11.556   1.0556   10.402   1.8985   13.001   2.3777   32.068   2.9601   35.799   3.3209 -3.730553 4.448677 
1 1 1   31    3    1 o   91.930   1.4753   84.736   1.9060   80.938   3.5359   89.177   4.1349   89.732   1.9702   94.129   2.1964 -4.397133 2.950612 
1 1 1   31    3    2 o   15.147   3.8639   1.5953   1.1498  -0.2611   2.1750   3.6772   2.4392   11.561   5.0318   18.733   5.8650 -7.171728 7.727735 
1 1 1   31    3    3 o   70.203   1.8282   49.789   1.8132   47.665   3.6526   51.883   3.6004   68.696   2.6585   71.710   2.5104 -3.013634 3.656480 
1 1 1   31    3    4 o   33.667   2.2502   11.393   1.0559   12.647   2.4084   10.414   1.8801   35.264   3.4149   32.070   2.9312 3.193810 4.500371 
1 1 1   31    3    5 o   77.180   1.5914   60.071   1.7349   56.678   3.4683   63.467   3.4714   74.981   2.3128   79.379   2.1866 -4.397728 3.182778 
1 1 1   31    3    6 o   67.520   1.7354   46.079   1.6533   50.319   3.3454   41.936   3.2686   70.616   2.3687   64.423   2.5368 6.192947 3.470768 
1 1 1   31    3    7 o   23.097   3.3236   5.7702   1.0443   6.7092   1.9016   4.6264   2.3163   25.593   3.7149   20.600   5.5121 4.993843 6.647151 
1 1 1   31    3    8 o  120.853   1.8192  147.193   3.0958  162.260   6.6724  134.151   5.7754  126.559   2.6361  115.146   2.5078 11.41270 3.638421 
1 1 1   31    3    9 o   59.576   1.6195   35.925   1.3609   39.002   2.7279   32.861   2.7156   62.152   2.1946   57.001   2.3821 5.151016 3.238925 
1 1 1   31    3   10 o   83.525   1.6665   70.588   1.9662   69.270   3.8062   71.995   4.0673   82.744   2.3000   84.306   2.4122 -1.562759 3.332990 
1 1 1   31    3   11 o   43.707   2.0347   19.369   1.2463   18.100   2.2733   20.908   2.7587   42.184   2.6945   45.230   3.0496 -3.046799 4.069424 
1 1 1   31    3   12 o   66.326   1.6993   44.594   1.5916   47.475   3.3208   41.942   3.0566   68.369   2.4286   64.283   2.3775 4.086624 3.398612 
1 1 1   31    3   13 o   27.049   2.7966   7.6415   1.0690   7.8889   2.1258   7.3912   2.1504   27.516   3.8629   26.582   4.0448 0.9335938 5.593113 
1 1 1   31    3   14 f   44.447   1.9011   19.962   1.1808   22.828   2.6757   17.698   2.1135   47.220   2.8332   41.674   2.5358 5.546822 3.802300 
1 1 1   31    3   15 o   45.758   2.1671   21.567   1.4019   20.816   2.7556   22.346   2.8539   44.946   3.0654   46.569   3.0641 -1.622955 4.334235 
1 1 1   31    3   16 o   25.402   2.7578   6.7910   0.9903   7.0625   2.0244   6.5311   1.9384   25.895   3.9089   24.908   3.8912 0.9876957 5.515527 
1 1 1   31    3   17 o   35.640   2.5341   13.233   1.2656   10.761   2.3316   16.168   2.7679   31.997   3.6435   39.282   3.5231 -7.285021 5.068244 
1 1 1   31    3   18 f   15.829   3.7111   2.7596   0.9681   3.1427   2.0244   2.4084   1.8555   16.677   5.3590   14.982   5.1353 1.695071 7.422269 
1 1 1   31    3   19 o   23.809   4.0536   6.7508   1.3463   6.8997   2.8447   6.6171   2.5559   23.911   5.9622   23.707   5.4936 0.2040291 8.107277 
1 1 1   31    3   20 o   27.097   3.0406   7.9124   1.1470   7.2468   2.0398   8.7675   2.6204   25.989   3.9244   28.204   4.6455 -2.214935 6.081201 
1 1 1   31    3   21 o   13.834   3.7625   1.8144   1.0383   1.5053   2.3378   2.0613   1.8678   13.638   5.5169   14.031   5.1175 -0.3937998 7.524981 
1 1 1   31    3   22 o   30.994   3.1179   10.760   1.3561   12.337   2.7464   9.2221   2.6788   33.462   4.1037   28.526   4.6953 4.935743 6.235868 
1 1 1   31    3   23 o   22.351   3.5514   6.3167   1.1798   8.9764   2.1627   3.1242   2.5958   28.572   3.7846   16.130   6.0104 12.44167 7.102738 
1 1 1   31    3   24 o   37.989   2.5518   15.724   1.3693   14.911   2.7371   16.537   2.7402   36.921   3.7067   39.056   3.5080 -2.135120 5.103557 
1 1 1   31    3   25 o   13.677   4.1804   0.9689   1.5516   2.4054   2.7249  -0.9308   3.6035   14.821   5.9724   12.534   5.8511 2.286290 8.360858 
1 1 1   31    3   26 o   14.277   3.8320   2.0831   1.1745   0.2427   2.6880   3.5113   2.0859   12.036   5.3934   16.517   5.4449 -4.481566 7.663918 
1 1 1   31    4    0 o   79.283   1.5847   62.908   1.7660   73.697   3.8246   53.652   3.2809   85.564   2.2350   73.003   2.2471 12.56027 3.169303 
1 1 1   31    4    1 o   14.136   3.7457   1.4703   1.0479   0.4700   2.2518   2.3409   1.9599   12.756   5.3164   15.516   5.2779 -2.759943 7.491333 
1 1 1   31    4    2 o   27.012   3.4173   8.1024   1.2342   3.5267   2.4084   12.912   2.5313   18.404   5.8383   35.620   3.5532 -17.21648 6.834553 
1 1 1   31    4    3 o   10.053   3.0885  -0.8108   0.8909  -2.5682   1.8924   0.7526   1.6835   8.3261   3.9894   11.779   4.7160 -3.452788 6.177008 
1 1 1   31    4    4 o   59.906   1.6012   36.379   1.3442   32.443   2.7771   40.071   2.6051   56.709   2.4485   63.104   2.0641 -6.394913 3.202484 
1 1 1   31    4    5 o  115.933   1.7562  135.813   2.8748  130.102   5.8307  141.367   5.6709  113.488   2.5688  118.377   2.3953 -4.888893 3.512305 
1 1 1   31    4    6 o   74.941   1.7917   56.757   1.8984   54.946   3.7724   58.592   3.8216   73.730   2.5583   76.152   2.5092 -2.422646 3.583390 
1 1 1   31    4    7 o   21.865   3.7262   5.2034   1.1290   5.1272   2.5190   5.2654   2.0459   21.626   5.7309   22.104   4.7640 -0.4778233 7.452489 
1 1 1   31    4    8 o   61.140   1.8103   37.696   1.5514   45.994   3.3362   30.483   2.9000   67.429   2.4738   54.850   2.6435 12.57918 3.620525 
1 1 1   31    4    9 o   29.595   2.7725   9.0304   1.1471   9.0655   2.5129   9.0010   2.1105   29.569   4.2492   29.620   3.5625 -0.5138206E-01 5.545008 
1 1 1   31    4   10 o   52.760   1.8361   28.486   1.3534   32.013   2.6235   24.727   2.7955   56.237   2.3325   49.282   2.8363 6.955334 3.672191 
1 1 1   31    4   11 o   49.721   1.7127   25.067   1.2038   25.169   2.4515   24.969   2.3654   49.809   2.4608   49.633   2.3829 0.1758957 3.425492 
1 1 1   31    4   12 o   27.397   3.4638   8.2332   1.2763   6.9519   2.7679   9.3297   2.3685   24.874   5.6854   29.920   3.9581 -5.046064 6.927542 
1 1 1   31    4   13 o   41.599   2.3525   17.828   1.3816   18.337   2.8815   17.360   2.6542   42.133   3.4196   41.065   3.2317 1.067657 4.705008 
1 1 1   31    4   14 o   14.068   3.4645   1.9635   0.8443   2.0244   1.5667   1.8924   1.8309   14.050   4.7189   14.086   5.0737 -0.3642273E-01 6.928923 
1 1 1   31    4   15 o   29.954   3.0523   9.5226   1.2914   9.2744   2.6266   9.7628   2.5405   29.516   4.4494   30.392   4.1797 -0.8758221 6.104643 
1 1 1   31    4   16 o   20.725   3.7171   4.8860   1.0927   4.6172   2.2518   5.1395   2.1228   20.099   5.4605   21.352   5.0449 -1.252222 7.434238 
1 1 1   31    4   17 o   43.523   2.2908   19.761   1.4039   21.956   2.8232   17.590   2.7924   46.021   3.0672   41.026   3.4033 4.995586 4.581521 
1 1 1   31    4   18 o   44.643   1.8983   20.536   1.1897   20.377   2.2211   20.721   2.5620   44.548   2.4929   44.737   2.8634 -0.1887665 3.796522 
1 1 1   31    4   19 o   53.871   2.0450   30.157   1.5564   28.109   3.0321   32.317   3.1979   51.975   2.9168   55.767   2.8672 -3.792000 4.090099 
1 1 1   31    4   20 f   16.682   3.8016   3.1628   1.0445   2.3439   2.1473   3.9383   2.0337   15.007   5.4858   18.357   5.2645 -3.350398 7.603214 
1 1 1   31    4   21 o   48.940   2.4587   25.857   1.6608   22.475   3.5697   28.800   3.1058   45.488   3.9238   52.393   2.9640 -6.905029 4.917423 
1 1 1   31    4   22 o   24.003   3.9408   7.0439   1.3133   6.8506   2.6235   7.2376   2.6296   23.618   5.6263   24.388   5.5193 -0.7691307 7.881533 
1 1 1   31    4   23 o   11.871   3.6309   0.5252   1.1074   0.9400   1.8862  -0.0645   2.6819   11.777   4.8843   11.964   5.3736 -0.1869926 7.261723 
1 1 1   31    4   24 f   34.536   2.6528   13.045   1.2920   14.107   2.7433   12.101   2.4422   35.794   3.8321   33.278   3.6694 2.515373 5.305637 
1 1 1   31    4   25 o   26.549   3.6690   8.7501   1.2841   7.7906   3.0382   9.4525   2.2241   23.986   6.2653   29.112   3.8200 -5.126408 7.338000 
1 1 1   31    4   26 o   30.182   3.3462   11.069   1.3306   8.9026   2.8600   12.955   2.4883   26.252   5.6112   34.113   3.6472 -7.860771 6.692351 
1 1 1   31    5    0 o   54.470   1.7935   29.913   1.3807   30.655   2.8355   29.209   2.6911   55.121   2.5720   53.818   2.5002 1.303429 3.586918 
1 1 1   31    5    1 o   41.805   2.1491   17.728   1.2601   21.135   2.6173   14.564   2.4299   45.715   2.8627   37.895   3.2061 7.820015 4.298158 
1 1 1   31    5    2 o   60.807   1.5973   37.248   1.3731   36.686   2.7709   37.801   2.7218   60.345   2.2959   61.269   2.2212 -0.9247932 3.194513 
1 1 1   31    5    3 o   76.163   1.5230   58.161   1.6190   60.909   3.6219   55.941   2.9276   77.739   2.3295   74.586   1.9626 3.152992 3.046036 
1 1 1   31    5    4 o   56.753   1.7618   32.510   1.4139   32.059   2.8324   32.959   2.8232   56.356   2.5129   57.151   2.4699 -0.7947083 3.523558 
1 1 1   31    5    5 o   72.272   1.8011   52.747   1.8400   51.877   3.6004   53.656   3.7632   71.673   2.5117   72.871   2.5821 -1.198120 3.602189 
1 1 1   31    5    6 o   48.443   1.9962   23.786   1.3665   23.568   2.7863   23.995   2.6819   48.210   2.8898   48.675   2.7548 -0.4655304 3.992480 
1 1 1   31    5    7 o   50.628   1.9326   25.986   1.3830   26.456   2.7371   25.507   2.7955   51.104   2.6780   50.152   2.7871 0.9519539 3.865167 
1 1 1   31    5    8 o   94.249   1.4889   89.215   1.9763  101.563   4.2240   78.357   3.7140  100.353   2.1046   88.145   2.1068 12.20794 2.977863 
1 1 1   31    5    9 o   35.927   2.4730   13.208   1.2516   13.812   2.6696   12.675   2.3562   36.661   3.6409   35.193   3.3475 1.467644 4.945909 
1 1 1   31    5   10 o   28.467   3.1575   8.4652   1.2700   7.9503   2.4699   9.0102   2.6143   27.573   4.4787   29.362   4.4519 -1.788071 6.314921 
1 1 1   31    5   11 o   51.393   1.8135   26.818   1.3162   27.362   2.7310   26.312   2.5405   51.874   2.6323   50.911   2.4951 0.9627953 3.626935 
1 1 1   31    5   12 o   40.347   1.9250   16.966   1.0198   14.890   2.4914   18.404   1.7265   38.033   3.2753   42.662   2.0234 -4.628952 3.849937 
1 1 1   31    5   13 o   19.752   3.2795   4.2887   1.0058   6.7860   1.9476   1.6220   2.0797   25.531   3.8143   13.973   5.3357 11.55760 6.558909 
1 1 1   31    5   14 o   34.703   2.1951   12.499   1.0633   14.386   2.0890   10.543   2.1658   37.490   2.7860   31.917   3.3928 5.572788 4.390122 
1 1 1   31    5   15 o   12.044   3.5173   0.6850   0.9717   0.8141   2.0183   0.5652   1.8739   12.405   5.0876   11.682   4.8582 0.7224169 7.034599 
1 1 1   31    5   16 o   45.849   2.2912   21.860   1.4789   23.197   2.8815   20.450   3.0382   47.391   3.0401   44.307   3.4286 3.084801 4.582340 
1 1 1   31    5   17 o   42.325   1.9063   18.720   1.1105   15.618   2.3747   21.446   2.0859   38.808   3.0595   45.843   2.2751 -7.034779 3.812676 
1 1 1   31    5   18 o   55.171   2.1293   31.645   1.6598   32.044   3.2563   31.230   3.3853   55.582   2.9293   54.761   3.0910 0.8219872 4.258538 
1 1 1   31    5   19 o   21.449   3.6861   5.2845   1.1088   3.7663   1.9845   7.2069   2.5129   17.976   5.2153   24.922   5.2105 -6.946394 7.372148 
1 1 1   31    5   20 o   27.481   2.9140   8.3735   1.0718   10.012   2.0767   6.6263   2.2149   30.811   3.3701   24.152   4.7547 6.658606 5.827909 
1 1 1   31    5   21 o   11.707   3.6496   0.0264   1.1817  -0.4116   2.5252   0.4116   2.2211   11.546   5.1986   11.868   5.1238 -0.3218641 7.299212 
1 1 1   31    5   22 o   27.933   3.1294   8.6079   1.1855   6.4942   2.0552   11.489   2.8017   23.792   4.4832   32.075   4.3674 -8.282761 6.258876 
1 1 1   31    5   23 o   19.134   3.9994   4.6990   1.2264   6.0211   2.2641   3.1365   2.6757   22.150   5.1951   16.118   6.0820 6.031675 7.998783 
1 1 1   31    5   24 o   30.613   3.4530   11.486   1.3392   7.4465   2.9000   14.951   2.4883   23.982   6.0441   37.243   3.3407 -13.26076 6.905902 
1 1 1   31    5   25 o   16.693   4.0741   3.5132   1.1389   4.5343   2.7187   2.7771   1.9599   18.284   6.2162   15.101   5.2680 3.182650 8.148166 
1 1 1   31    5   26 o   19.041   3.6617   4.6608   1.0323   5.5112   1.9907   3.7448   2.1443   21.155   4.8121   16.926   5.5205 4.229229 7.323393 
1 1 1   31    6    0 o   89.732   1.6354   80.047   2.0498   94.897   4.6664   68.413   3.6557   97.030   2.4046   82.434   2.2173 14.59587 3.270887 
1 1 1   31    6    1 o   63.584   1.5707   40.745   1.4081   39.847   2.9245   41.579   2.7156   62.886   2.3253   64.281   2.1123 -1.394943 3.141445 
1 1 1   31    6    2 o   50.815   1.7163   26.085   1.2221   26.656   2.2856   25.430   2.6266   51.448   2.2212   50.183   2.6170 1.265060 3.432581 
1 1 1   31    6    3 o   38.589   2.0757   14.918   1.1211   12.988   2.0183   17.329   2.5221   35.831   2.8164   41.347   3.0499 -5.515518 4.151400 
1 1 1   31    6    4 o   74.733   1.5542   56.272   1.6393   56.595   3.1703   55.926   3.3946   74.976   2.1142   74.490   2.2785 0.4854507 3.108302 
1 1 1   31    6    5 f   94.559   1.5530   90.138   2.0750   85.131   4.1195   95.220   4.1810   91.897   2.2414   97.221   2.1502 -5.323647 3.106022 
1 1 1   31    6    6 o   34.792   2.0719   12.290   1.0174   12.469   1.9753   12.101   2.0982   35.072   2.8160   34.511   3.0398 0.5608635 4.143744 
1 1 1   31    6    7 o   24.253   2.7222   6.1392   0.9077   6.8966   1.8309   5.3944   1.8002   25.965   3.5257   22.541   4.1485 3.423792 5.444332 
1 1 1   31    6    8 o   67.267   1.5705   45.627   1.4909   50.258   3.0966   41.328   2.8754   70.562   2.1942   63.972   2.2474 6.590034 3.140910 
1 1 1   31    6    9 o   20.769   3.6778   4.5787   1.0447   6.0211   2.5897   3.6035   1.7510   23.327   5.6111   18.211   4.7562 5.116072 7.355677 
1 1 1   31    6   10 o   51.497   1.9384   26.977   1.4111   27.126   2.8754   26.834   2.7709   51.623   2.7850   51.372   2.6969 0.2503242 3.876820 
1 1 1   31    6   11 o   24.394   3.6444   6.6880   1.2748   3.3024   2.5651   10.033   2.5344   17.751   6.0380   31.037   4.0828 -13.28671 7.288852 
1 1 1   31    6   12 o   36.032   2.3227   13.286   1.1699   12.399   2.1135   14.386   2.6204   34.768   3.0394   37.295   3.5131 -2.526878 4.645415 
1 1 1   31    6   13 o   25.977   3.2705   7.3059   1.1223   7.0134   2.6542   7.5203   1.9446   25.026   5.4543   26.928   3.6107 -1.901859 6.541099 
1 1 1   31    6   14 o   56.212   1.9497   32.258   1.5454   34.299   3.2809   30.440   2.9215   57.851   2.8356   54.572   2.6767 3.278965 3.899410 
1 1 1   31    6   15 o   48.205   1.7591   23.847   1.1893   20.902   2.4177   26.699   2.3409   45.183   2.6754   51.227   2.2848 -6.044350 3.518278 
1 1 1   31    6   16 o   41.265   2.2597   17.606   1.3012   18.189   2.8969   17.129   2.3624   41.753   3.4691   40.776   2.8968 0.9773445 4.519480 
1 1 1   31    6   17 o   34.470   2.0259   12.297   0.9827   13.935   1.9999   10.715   1.9323   36.785   2.7183   32.154   3.0047 4.631134 4.051854 
1 1 1   31    6   18 o   29.425   3.1506   9.4175   1.3091   9.1269   2.6634   9.6983   2.5743   28.896   4.6086   29.954   4.2972 -1.057798 6.301221 
1 1 1   31    6   19 o   74.462   1.7268   57.004   1.8172   55.118   3.5359   58.998   3.7386   73.219   2.4146   75.705   2.4692 -2.485886 3.453581 
1 1 1   31    6   20 o   19.196   3.9241   4.3454   1.2516   1.9354   2.7894   6.3068   2.2702   15.023   6.0472   23.369   5.0024 -8.346032 7.848150 
1 1 1   31    6   21 o   42.573   2.4653   19.888   1.4157   24.131   2.6604   15.062   3.0259   48.074   2.7669   37.072   4.0812 11.00223 4.930693 
1 1 1   31    6   22 f   16.267   3.8764   3.1098   1.0703   2.3194   2.0767   3.9506   2.2088   14.595   5.3883   17.939   5.5741 -3.343152 7.752750 
1 1 1   31    6   23 o   33.769   2.5968   12.303   1.1765   13.759   2.9645   11.345   1.9507   34.891   4.2482   32.647   2.9876 2.243900 5.193557 
1 1 1   31    6   24 o   23.705   3.4003   6.5798   1.1310   10.629   2.5928   3.4468   2.0060   30.705   4.2221   16.706   5.3312 13.99870 6.800551 
1 1 1   31    6   25 o   22.332   3.3519   6.0202   1.0251   5.7876   2.1135   6.2392   1.9907   21.706   4.9727   22.958   4.4957 -1.251497 6.703712 
1 1 1   31    6   26 o   25.631   3.0174   7.6497   1.0444   10.414   2.2856   5.3238   1.9231   30.440   3.7543   20.823   4.7249 9.616238 6.034873 
1 1 1   31    7    0 o   66.313   1.5487   44.051   1.4393   47.109   3.1795   41.521   2.6296   68.377   2.3250   64.249   2.0464 4.128929 3.097332 
1 1 1   31    7    1 o   88.590   1.5515   78.576   1.9268   84.907   4.2609   73.350   3.5174   91.793   2.3209   85.387   2.0597 6.406364 3.103058 
1 1 1   31    7    2 f   32.397   2.5508   10.682   1.1672   10.282   2.2487   11.114   2.4269   31.778   3.5382   33.016   3.6753 -1.238121 5.101668 
1 1 1   31    7    3 o   44.698   2.0902   20.237   1.3200   20.122   2.5713   20.358   2.7126   44.581   2.8838   44.814   3.0264 -0.2334137 4.180397 
1 1 1   31    7    4 o  101.605   1.6820  104.506   2.4027   97.023   4.9705  111.507   4.6510   98.012   2.5357  105.199   2.2106 -7.186577 3.363964 
1 1 1   31    7    5 o   64.997   1.7902   42.995   1.6229   39.076   3.4560   46.464   3.0597   62.114   2.7820   67.880   2.2538 -5.765545 3.580326 
1 1 1   31    7    6 o   46.779   2.0306   22.051   1.3319   24.346   2.9522   20.165   2.4269   48.947   3.0157   44.612   2.7200 4.334438 4.061135 
1 1 1   31    7    7 f   29.946   2.8265   9.2287   1.1954   9.9840   2.4668   8.5186   2.3194   31.141   3.9607   28.750   4.0336 2.391251 5.653072 
1 1 1   31    7    8 o   61.322   1.6013   37.955   1.3769   37.528   2.5528   38.455   2.9891   60.993   2.0927   61.651   2.4242 -0.6577988 3.202526 
1 1 1   31    7    9 o   15.686   3.7127   2.5055   0.9671   2.5989   1.7940   2.3962   2.0982   15.758   5.0430   15.614   5.4502 0.1434822 7.425396 
1 1 1   31    7   10 o   34.214   2.3796   11.813   1.1241   13.735   2.6757   10.420   1.9384   36.491   3.6663   31.938   3.0347 4.553051 4.759282 
1 1 1   31    7   11 o   34.255   2.0635   12.003   0.9946   10.325   1.9354   13.778   2.0459   31.755   3.0473   36.754   2.7833 -4.998726 4.127070 
1 1 1   31    7   12 o   34.674   2.3748   12.477   1.1446   11.609   2.4883   13.216   2.1197   33.430   3.7217   35.918   2.9507 -2.488342 4.749509 
1 1 1   31    7   13 o   23.749   3.3572   6.1256   1.1058   8.1039   2.3378   4.3499   2.0982   27.767   4.2097   19.732   5.2309 8.034586 6.714475 
1 1 1   31    7   14 o   30.598   2.7205   9.7791   1.1320   9.9164   2.6972   9.6799   1.9507   30.569   4.4117   30.628   3.1845 -0.5910492E-01 5.440979 
1 1 1   31    7   15 o   24.080   3.4936   6.4193   1.1695   5.4098   2.3654   7.4066   2.3132   21.789   5.4391   26.371   4.3859 -4.581684 6.987157 
1 1 1   31    7   16 o   15.418   3.2723   2.3966   0.8814   0.4854   1.7940   4.2424   1.7326   11.309   4.7313   19.528   4.5217 -8.219212 6.544561 
1 1 1   31    7   17 o   48.173   2.0850   24.450   1.3638   21.074   3.0689   27.150   2.4545   44.839   3.4222   51.508   2.3827 -6.669231 4.169963 
1 1 1   31    7   18 o   36.034   1.9222   13.409   0.9789   12.681   1.9261   14.162   1.9907   35.027   2.7495   37.042   2.6870 -2.015579 3.844487 
1 1 1   31    7   19 o   23.505   3.4087   6.8648   1.0646   3.5021   2.6450   9.1300   1.7818   17.433   6.1161   29.578   3.0120 -12.14542 6.817499 
1 1 1   31    7   20 o   47.981   2.3553   24.306   1.5980   24.524   3.2348   24.094   3.1580   48.172   3.3575   47.789   3.3041 0.3837433 4.710669 
1 1 1   31    7   21 o   13.643   3.9699   1.3819   1.2296   0.7649   2.2979   2.0920   2.6450   12.452   5.2887   14.834   5.9221 -2.381798 7.939887 
1 1 1   31    7   22 o   26.740   3.0200   7.9158   1.1339   8.9088   2.4975   7.0902   2.0767   28.158   4.4349   25.323   4.1004 2.834915 6.039946 
1 1 1   31    7   23 o   13.710   3.5709   1.7532   1.0131   0.0215   2.1412   3.3085   1.9231   10.997   4.8766   16.422   5.2177 -5.424794 7.141793 
1 1 1   31    7   24 o   28.416   2.8283   9.0230   1.1360   9.2590   2.3286   8.7982   2.2180   28.740   4.0512   28.092   3.9477 0.6477585 5.656532 
1 1 1   31    7   25 o   13.405   3.9603   0.7685   1.4088   2.8447   2.3286  -2.4115   3.5666   15.299   5.6942   11.510   5.5057 3.789155 7.920689 
1 1 1   31    7   26 o   18.332   4.7803   4.6850   1.8258   1.7879   5.9259   5.9750   2.6388   15.874   7.4368   20.790   6.0083 -4.915598 9.560592 
1 1 1   31    8    0 o   94.763   1.6091   90.424   2.1555   93.358   4.4083   87.616   4.2179   96.262   2.2897   93.264   2.2613 2.998474 3.218103 
1 1 1   31    8    1 o  102.106   1.6593  105.112   2.3816  104.743   5.0780  105.437   4.4851  101.886   2.4920  102.327   2.1916 -0.4407120 3.318599 
1 1 1   31    8    2 o   56.400   1.6869   32.177   1.3386   36.074   2.6880   28.312   2.6665   59.839   2.2460   52.960   2.5174 6.878315 3.373752 
1 1 1   31    8    3 o   54.170   1.5706   29.580   1.2006   29.977   2.3255   29.156   2.4822   54.562   2.1311   53.778   2.3078 0.7836533 3.141238 
1 1 1   31    8    4 o   65.999   1.8035   43.870   1.6784   48.031   3.5666   40.173   3.1703   68.935   2.5869   63.063   2.5136 5.872116 3.606985 
1 1 1   31    8    5 o   31.183   2.5840   9.9477   1.0490   5.6463   1.8371   15.673   2.4453   23.101   4.1246   39.264   3.1139 -16.16274 5.168070 
1 1 1   31    8    6 o   18.809   3.7145   3.8185   1.0782   2.3040   2.3439   5.1087   1.9968   15.849   5.7375   21.768   4.7193 -5.919257 7.429040 
1 1 1   31    8    7 o   45.774   1.9272   21.255   1.2470   21.031   2.5283   21.473   2.4607   45.524   2.7769   46.025   2.6732 -0.5008888 3.854481 
1 1 1   31    8    8 o   16.929   4.0052   2.8651   1.1512   3.9383   2.3900   1.8678   2.2211   19.045   5.7745   14.814   5.5517 4.231506 8.010402 
1 1 1   31    8    9 o   25.472   3.0728   6.8503   1.0818   7.5694   2.2333   6.1747   2.0982   26.996   4.1365   23.948   4.5451 3.047270 6.145617 
1 1 1   31    8   10 o   25.013   3.2880   6.6894   1.1304   6.8137   2.1350   6.5495   2.4023   25.576   4.1739   24.451   5.0816 1.125708 6.575959 
1 1 1   31    8   11 o   12.378   3.4133   0.5100   0.8891  -0.9646   1.4746   2.7494   2.2395   8.3923   3.8481   16.364   5.6385 -7.971577 6.826501 
1 1 1   31    8   12 o   54.044   1.9118   30.191   1.4170   26.776   3.1519   32.981   2.5743   51.066   3.0861   57.022   2.2573 -5.956234 3.823540 
1 1 1   31    8   13 o   19.629   3.8719   4.2878   1.1720   2.5928   2.3409   5.9873   2.3470   16.094   5.7429   23.165   5.1948 -7.070856 7.743779 
1 1 1   31    8   14 o   57.665   1.7821   33.869   1.4505   37.110   3.0290   30.892   2.7832   60.311   2.5111   55.019   2.5293 5.291973 3.564153 
1 1 1   31    8   15 o   41.833   1.9271   18.131   1.0731   16.961   2.6112   18.948   1.8217   40.465   3.2265   43.201   2.1084 -2.735123 3.854275 
1 1 1   31    8   16 o   81.162   1.7583   67.446   2.0059   68.137   3.7878   66.669   4.2639   81.725   2.3174   80.599   2.6452 1.126366 3.516696 
1 1 1   31    8   17 o   12.701   3.7618   0.6307   1.1496  -0.2550   2.1995   1.6005   2.4084   11.220   4.9632   14.181   5.6544 -2.960854 7.523693 
1 1 1   31    8   18 o   52.839   1.7591   28.544   1.3051   31.184   2.8662   26.336   2.3962   54.999   2.6057   50.678   2.3641 4.320805 3.518297 
1 1 1   31    8   19 o   20.889   3.8349   5.1349   1.2274   2.6726   2.3992   7.7138   2.5129   15.830   5.7975   25.948   5.0213 -10.11867 7.669705 
1 1 1   31    8   20 o   13.776   3.8399   1.4927   1.0723   0.4516   1.8063   3.0136   2.6388   11.089   4.6984   16.463   6.0748 -5.374594 7.679708 
1 1 1   31    8   21 f   47.213   2.0301   22.908   1.3182   27.169   3.1857   19.900   2.2487   50.663   3.1440   43.763   2.5692 6.899727 4.060176 
1 1 1   31    8   22 o   23.210   4.5399   7.3359   1.7378   9.8949   2.9645   3.7110   4.1994   28.656   5.3710   17.764   7.3210 10.89214 9.079861 
1 1 1   31    8   23 o   10.927   3.4959  -0.5722   1.0744  -1.8125   1.7572   1.3793   2.7648   8.1452   3.8886   13.708   5.8107 -5.562800 6.991827 
1 1 1   31    8   24 o   11.947   3.8996  -1.1993   1.6000   0.5591   2.8416  -3.4652   3.6618   12.763   5.6439   11.132   5.3826 1.631219 7.799107 
1 1 1   31    8   25 o   29.515   3.8065   10.871   1.5328   8.0578   2.9676   13.876   3.1703   24.592   6.0638   34.438   4.6029 -9.845648 7.612963 
1 1 1   31    9    0 o   32.243   2.6256   10.559   1.1925   11.732   2.5590   9.5355   2.2333   33.902   3.7741   30.584   3.6512 3.317955 5.251190 
1 1 1   31    9    1 o   63.743   1.5846   40.919   1.4279   42.289   2.9123   39.601   2.8017   64.788   2.2475   62.698   2.2343 2.090099 3.169117 
1 1 1   31    9    2 o   88.240   1.6297   78.399   2.0304   71.860   3.9229   85.414   4.2086   84.425   2.3233   92.055   2.2859 -7.629982 3.259362 
1 1 1   31    9    3 o   63.479   1.7017   40.698   1.5210   40.013   3.1949   41.321   2.9030   62.936   2.5382   64.022   2.2672 -1.086143 3.403326 
1 1 1   31    9    4 o   91.983   1.6320   85.416   2.0664   84.947   4.7585   85.776   3.6526   91.652   2.5960   92.314   1.9784 -0.6622696 3.263902 
1 1 1   31    9    5 o   87.818   1.6179   77.683   1.9805   79.445   4.4206   76.253   3.5881   88.642   2.4935   86.994   2.0623 1.648010 3.235836 
1 1 1   31    9    6 o   50.054   1.9845   25.400   1.3976   25.829   2.9829   25.021   2.6296   50.411   2.9586   49.696   2.6457 0.7142448 3.969012 
1 1 1   31    9    7 o   49.565   1.8544   25.160   1.2794   20.324   2.5774   29.927   2.5405   44.717   2.8819   54.414   2.3345 -9.696709 3.708801 
1 1 1   31    9    8 o   65.116   1.7952   42.885   1.6472   45.183   3.5113   40.854   3.1027   66.722   2.6313   63.510   2.4427 3.211750 3.590326 
1 1 1   31    9    9 o   40.409   2.2530   16.839   1.2701   15.025   2.6757   18.478   2.4177   38.226   3.4999   42.592   2.8382 -4.366261 4.506012 
1 1 1   31    9   10 o   42.508   2.0892   18.621   1.2392   15.971   2.5559   21.114   2.4054   39.456   3.2389   45.559   2.6398 -6.103161 4.178420 
1 1 1   31    9   11 o   53.826   1.9248   29.554   1.4630   27.144   2.8570   32.084   2.9983   51.558   2.7706   56.093   2.6726 -4.535740 3.849550 
1 1 1   31    9   12 o   73.744   1.6612   55.313   1.7280   60.097   3.4683   50.562   3.4437   76.973   2.2529   70.515   2.4418 6.457123 3.322375 
1 1 1   31    9   13 o   48.531   2.0240   24.636   1.3368   20.343   2.9399   28.216   2.4515   44.373   3.3127   52.690   2.3263 -8.316788 4.047932 
1 1 1   31    9   14 o   29.964   2.7774   9.4326   1.1766   9.1853   2.3531   9.6799   2.3531   29.551   3.9815   30.376   3.8733 -0.8253193 5.554724 
1 1 1   31    9   15 o   10.525   3.2386  -1.0047   0.8874  -2.7095   1.4316   1.7756   2.3347   6.5491   3.2120   14.500   5.6248 -7.950978 6.477251 
1 1 1   31    9   16 o   32.956   2.5185   11.462   1.1618   9.8703   2.3562   13.010   2.2917   30.552   3.8561   35.359   3.2406 -4.807262 5.036947 
1 1 1   31    9   17 o   21.736   3.4402   5.4009   1.0348   4.5404   2.1166   6.2239   2.0244   19.804   5.2555   23.668   4.4406 -3.863132 6.880390 
1 1 1   31    9   18 o   15.354   3.8120   2.1311   1.1328   0.0737   2.1535   4.4145   2.3900   11.443   4.9936   19.266   5.7611 -7.822572 7.624082 
1 1 1   31    9   19 o   14.195   3.7405   1.9643   0.9949   2.4668   2.2333   1.5606   1.7940   15.323   5.5953   13.068   4.9657 2.255847 7.480984 
1 1 1   31    9   20 o   14.449   4.2003   0.7615   1.5563   3.3669   2.8293  -2.4238   3.4591   17.091   6.2921   11.806   5.5658 5.284945 8.400568 
1 1 1   31    9   21 o   13.437   3.8967   0.8763   1.2532  -1.0506   2.3409   3.0966   2.6972   10.467   4.8200   16.407   6.1241 -5.939745 7.793396 
1 1 1   31    9   22 o   41.817   2.4329   18.817   1.4339   17.787   2.7034   19.980   3.0536   40.707   3.3205   42.928   3.5566 -2.221333 4.865739 
1 1 1   31    9   23 o   13.290   3.9512   0.5151   1.3662   3.2041   2.8692  -1.9292   2.6081   16.367   6.2621   10.213   4.8201 6.153687 7.902344 
1 1 1   31    9   24 o   19.850   4.0008   5.1172   1.2054   6.3898   2.4545   3.8891   2.3685   22.395   5.5103   17.304   5.8020 5.091675 8.001686 
1 1 1   31    9   25 o   11.354   3.4846   0.1551   1.0989   1.3578   1.8862  -1.5237   2.6327   12.303   4.9643   10.406   4.8912 1.896260 6.969102 
1 1 1   31   10    0 o   63.872   1.6726   41.071   1.5073   36.932   2.8938   45.570   3.1457   60.513   2.3911   67.231   2.3395 -6.717793 3.345201 
1 1 1   31   10    1 o  102.856   1.7097  106.577   2.4750  109.575   5.2900  103.941   4.6510  104.167   2.5392  101.546   2.2901 2.621002 3.419355 
1 1 1   31   10    2 o   83.579   1.4865   70.166   1.7498   73.706   3.7417   67.056   3.2870   85.531   2.1873   81.627   2.0134 3.903519 2.972945 
1 1 1   31   10    3 o   84.928   1.5691   72.663   1.8825   74.631   3.8984   70.825   3.6403   86.025   2.2658   83.832   2.1712 2.193512 3.138169 
1 1 1   31   10    4 o   97.457   1.5878   95.845   2.1796   95.263   4.5865   96.372   4.1533   97.130   2.3610   97.784   2.1237 -0.6540222 3.175638 
1 1 1   31   10    5 o   13.211   3.7964   0.8918   1.0983   0.8172   2.4545   0.9523   1.9876   13.620   5.6024   12.801   5.1247 0.8188696 7.592725 
1 1 1   31   10    6 o   39.437   2.1561   16.025   1.1740   14.030   2.5467   17.732   2.1780   37.037   3.4380   41.837   2.6030 -4.799480 4.312243 
1 1 1   31   10    7 o   63.308   1.7873   40.490   1.5931   42.814   3.4191   38.461   2.9829   64.971   2.6313   61.646   2.4194 3.324245 3.574502 
1 1 1   31   10    8 o   91.142   1.6852   84.165   2.1691   82.729   4.4452   85.534   4.2363   90.345   2.4601   91.939   2.3038 -1.594376 3.370439 
1 1 1   31   10    9 o   32.098   2.4193   10.596   1.0967   9.9932   2.1965   11.197   2.1903   31.159   3.5246   33.037   3.3149 -1.878319 4.838578 
1 1 1   31   10   10 o   22.287   3.2751   5.4986   1.0175   7.4158   1.9784   3.4683   2.0951   26.763   3.6961   17.812   5.4077 8.951338 6.550150 
1 1 1   31   10   11 o   18.815   4.0114   3.8662   1.1845   5.2408   2.4914   2.6204   2.2579   21.540   5.6954   16.090   5.6503 5.450068 8.022700 
1 1 1   31   10   12 o   52.903   1.7774   28.487   1.2905   28.545   3.0013   28.444   2.2641   52.819   2.8411   52.987   2.1364 -0.1673279 3.554773 
1 1 1   31   10   13 o   57.850   1.6453   34.037   1.3455   35.021   2.6880   33.052   2.6941   58.702   2.2895   56.998   2.3634 1.704170 3.290514 
1 1 1   31   10   14 o   31.714   2.6985   10.504   1.2058   11.594   2.5835   9.5508   2.2610   33.221   3.8884   30.206   3.7426 3.015156 5.396914 
1 1 1   31   10   15 o   30.774   3.2824   10.639   1.3164   7.4957   2.7648   13.495   2.5129   25.592   5.5575   35.956   3.4944 -10.36411 6.564791 
1 1 1   31   10   16 o   37.266   2.7800   15.064   1.4072   11.895   3.0228   17.824   2.6327   33.141   4.5606   41.391   3.1803 -8.250313 5.559985 
1 1 1   31   10   17 o   34.190   2.5358   12.345   1.2257   12.119   2.4668   12.568   2.4361   33.850   3.6437   34.530   3.5275 -0.6798363 5.071521 
1 1 1   31   10   18 o   17.603   3.5007   3.5813   0.9110   3.2686   1.8954   3.8707   1.7541   16.839   5.1498   18.367   4.7434 -1.528021 7.001462 
1 1 1   31   10   19 o   40.845   2.7252   18.446   1.4741   13.975   3.2870   22.082   2.6726   35.615   4.6147   46.074   2.9003 -10.45945 5.450445 
1 1 1   31   10   20 o   12.583   3.7681   0.7695   1.1620   1.1366   2.1504   0.3379   2.5283   12.774   5.2473   12.392   5.4092 0.3813381 7.536130 
1 1 1   31   10   21 o   42.740   2.5410   19.671   1.5307   19.120   2.9030   20.284   3.2379   42.241   3.4363   43.239   3.7442 -0.9975548 5.082027 
1 1 1   31   10   22 o   19.609   4.0234   4.8217   1.3418   1.9261   2.7433   7.5940   2.6266   14.420   5.9256   24.799   5.4440 -10.37893 8.046721 
1 1 1   31   10   23 o   20.068   3.9761   4.9838   1.1819   6.8567   2.6665   3.4929   2.1228   23.295   5.7505   16.841   5.4928 6.453812 7.952277 
1 1 1   31   10   24 o   13.239   4.0775   0.8635   1.3768   1.6773   2.0521  -0.7956   4.1841   13.096   5.2201   13.381   6.2655 -0.2853460 8.155085 
1 1 1   31   10   25 o   25.877   3.0784   7.8190   1.0828   9.9717   2.2886   5.8859   2.0552   29.807   3.8391   21.948   4.8133 7.859175 6.156845 
1 1 1   31   11    0 o   25.061   3.0268   6.5708   1.0445   7.2223   2.0797   5.9136   2.0982   26.561   3.9150   23.561   4.6173 3.000299 6.053617 
1 1 1   31   11    1 o   34.278   2.6033   12.017   1.2535   11.790   2.6665   12.217   2.3654   33.923   3.9302   34.634   3.4149 -0.7106743 5.206563 
1 1 1   31   11    2 o   69.109   1.6252   48.082   1.5851   43.844   3.0351   52.715   3.3178   65.926   2.3019   72.291   2.2947 -6.365089 3.250321 
1 1 1   31   11    3 o   66.669   1.6069   44.937   1.4949   43.859   3.2717   45.843   2.7525   65.874   2.4833   67.464   2.0400 -1.590363 3.213768 
1 1 1   31   11    4 o   90.961   1.6210   82.697   2.0307   89.902   4.7985   77.411   3.5205   94.261   2.5453   87.662   2.0080 6.599312 3.242018 
1 1 1   31   11    5 o   78.322   1.5792   62.061   1.7357   59.870   3.6895   64.008   3.2778   76.957   2.3971   79.686   2.0567 -2.728516 3.158494 
1 1 1   31   11    6 o   50.356   1.8527   25.928   1.3027   29.743   2.5528   21.952   2.6604   54.238   2.3534   46.474   2.8622 7.763329 3.705451 
1 1 1   31   11    7 o   63.121   1.5625   40.318   1.3906   36.194   2.7464   44.547   2.8170   59.821   2.2955   66.421   2.1206 -6.599602 3.125078 
1 1 1   31   11    8 o   45.604   2.0327   21.175   1.2802   21.341   2.9307   21.046   2.2733   45.658   3.2094   45.551   2.4953 0.1073761 4.065312 
1 1 1   31   11    9 o   63.219   1.8043   40.539   1.6105   42.692   3.3669   38.566   3.0874   64.807   2.5976   61.631   2.5047 3.175888 3.608507 
1 1 1   31   11   10 o   30.690   2.9621   10.110   1.2127   13.194   2.4852   7.1700   2.3685   35.742   3.4767   25.638   4.7967 10.10341 5.924183 
1 1 1   31   11   11 o   75.562   1.5674   57.850   1.6739   55.161   3.2655   60.678   3.4345   73.763   2.2135   77.361   2.2198 -3.598106 3.134814 
1 1 1   31   11   12 o   58.273   1.8096   34.548   1.4822   35.635   3.1949   33.608   2.7648   59.061   2.7047   57.484   2.4048 1.577492 3.619222 
1 1 1   31   11   13 o   37.412   2.4774   14.747   1.2814   11.612   2.6081   17.775   2.5190   33.270   3.9197   41.554   3.0310 -8.284683 4.954900 
1 1 1   31   11   14 o   29.156   2.7862   8.9895   1.1332   9.4433   2.1166   8.4664   2.4392   30.101   3.5158   28.211   4.3231 1.890514 5.572314 
1 1 1   31   11   15 o   19.906   4.0156   4.5098   1.2016   6.0027   2.6051   3.2317   2.2303   22.739   5.7272   17.073   5.6302 5.666100 8.031168 
1 1 1   31   11   16 o   40.144   2.1527   16.585   1.2112   13.692   2.2149   20.076   2.6726   36.312   3.0498   43.975   3.0388 -7.663368 4.305326 
1 1 1   31   11   17 o   23.714   3.3896   6.2596   1.0652   7.1608   2.5774   5.6248   1.8155   24.860   5.3376   22.569   4.1793 2.290979 6.779118 
1 1 1   31   11   18 o   15.596   3.4757   2.4293   0.9764   0.3564   1.8862   4.6541   2.0244   11.184   4.7722   20.008   5.0545 -8.823649 6.951355 
1 1 1   31   11   19 o   23.589   4.0109   6.6682   1.3426   8.5371   2.7740   4.9152   2.6020   27.076   5.3119   20.102   6.0112 6.974527 8.021895 
1 1 1   31   11   20 o   20.045   3.6282   4.8123   1.0506   3.7540   2.1166   5.8552   2.0859   17.660   5.4504   22.429   4.7904 -4.769358 7.256359 
1 1 1   31   11   21 o   14.166   3.9921   1.8754   1.1679   2.2272   2.7894   1.6220   2.0091   15.087   6.0580   13.244   5.2008 1.843159 7.984230 
1 1 1   31   11   22 o   41.335   2.3320   18.453   1.3570   17.633   2.8109   19.218   2.6235   40.265   3.4904   42.404   3.0934 -2.138885 4.663954 
1 1 1   31   11   23 o   23.913   3.8912   7.0294   1.2745   5.9689   2.2794   8.3743   2.8907   22.049   5.2393   25.777   5.7545 -3.726995 7.782332 
1 1 1   31   11   24 o   17.006   4.4253   3.8118   1.4028   3.6372   2.8477   3.9813   2.7648   16.719   6.2823   17.293   6.2342 -0.5745716 8.850553 
1 1 1   31   11   25 o   19.416   5.4651   5.8904   2.0215   9.2928   5.9812   4.1533   3.0536   21.553   8.7853   17.280   6.5029 4.273436 10.93017 
1 1 1   31   12    0 o   68.037   1.7310   46.696   1.6610   47.806   3.4929   45.690   3.1672   68.783   2.5391   67.292   2.3534 1.490685 3.461948 
1 1 1   31   12    1 o   65.775   1.7351   43.768   1.5999   42.781   3.4345   44.630   2.9952   65.027   2.6408   66.523   2.2513 -1.496025 3.470169 
1 1 1   31   12    2 o   78.005   1.6800   61.414   1.8443   62.057   3.9229   60.844   3.4806   78.348   2.5035   77.662   2.2408 0.6859207 3.359927 
1 1 1   31   12    3 o   40.731   1.9316   16.369   1.0852   12.190   1.8647   22.186   2.5958   34.686   2.6880   46.775   2.7748 -12.08883 3.863261 
1 1 1   31   12    4 o   31.305   2.2647   10.048   0.9930   8.4511   1.9814   11.652   1.9907   28.751   3.4459   33.860   2.9395 -5.109810 4.529356 
1 1 1   31   12    5 o   26.843   2.4800   7.2337   0.9242   9.3819   2.1535   5.6187   1.6189   30.255   3.5588   23.430   3.4548 6.824955 4.959954 
1 1 1   31   12    6 f   25.879   3.0719   6.9969   1.0957   8.0271   2.4146   6.1409   2.0060   27.784   4.3452   23.974   4.3435 3.810785 6.143888 
1 1 1   31   12    7 o   54.560   1.8815   30.178   1.4250   30.849   3.2256   29.648   2.5528   55.010   2.9318   54.111   2.3589 0.8994141 3.762982 
1 1 1   31   12    8 o  103.747   1.6869  108.543   2.4593  117.697   5.3699  100.808   4.5373  107.700   2.4930   99.795   2.2733 7.904839 3.373865 
1 1 1   31   12    9 o   19.097   3.4104   3.8920   0.9276   5.7262   2.1504   2.5006   1.6312   22.857   4.8509   15.337   4.7952 7.519928 6.820901 
1 1 1   31   12   10 o   51.994   1.8827   27.589   1.3611   27.362   3.0321   27.774   2.4699   51.692   2.9328   52.295   2.3615 -0.6035500 3.765379 
1 1 1   31   12   11 o   25.840   3.3391   7.2295   1.1712   6.9949   2.5989   7.4219   2.1320   25.038   5.3469   26.643   4.0010 -1.605288 6.678112 
1 1 1   31   12   12 o   12.952   3.7007   0.7529   1.0904  -0.4762   2.0982   2.0828   2.2702   10.854   4.8183   15.050   5.6183 -4.196703 7.401400 
1 1 1   31   12   13 o   19.462   3.6879   4.2641   1.0512   5.2531   2.1289   3.2993   2.0767   21.662   5.0099   17.262   5.4131 4.399817 7.375713 
1 1 1   31   12   14 o   34.618   2.8874   12.703   1.3603   18.112   2.9829   8.1684   2.5006   41.632   3.5825   27.605   4.5293 14.02746 5.774826 
1 1 1   31   12   15 o   11.930   3.5470   0.5653   0.9819   0.8233   2.3562   0.3809   1.6835   13.018   5.4328   10.841   4.5618 2.176928 7.093996 
1 1 1   31   12   16 o   13.142   3.8772   0.9160   1.1743   1.3271   2.6972   0.5990   2.0797   14.227   5.8659   12.058   5.0718 2.168631 7.754469 
1 1 1   31   12   17 o   13.505   3.6009   1.1065   0.9537  -0.5622   1.5452   3.7970   2.4914   8.9915   4.0566   18.019   5.9506 -9.027065 7.201777 
1 1 1   31   12   18 f   19.022   3.8858   4.2112   1.0674   4.4636   2.6972   4.0458   1.7664   19.243   6.1859   18.801   4.7045 0.4421177 7.771576 
1 1 1   31   12   19 o   26.240   3.0509   7.6911   1.0541   7.2131   2.4515   8.0517   1.8493   24.901   5.0982   27.580   3.3527 -2.678598 6.101854 
1 1 1   31   12   20 o   16.054   4.2867   2.8642   1.3152   3.2625   2.9338   2.5405   2.3839   16.810   6.3611   15.298   5.7480 1.512117 8.573395 
1 1 1   31   12   21 o   33.811   2.7569   12.424   1.3074   10.672   2.3808   14.558   2.9000   31.260   3.8081   36.363   3.9876 -5.102764 5.513800 
1 1 1   31   12   22 o   24.865   3.7487   7.4993   1.3170   4.7278   2.4023   10.863   2.9153   19.166   5.7850   30.564   4.7692 -11.39783 7.497412 
1 1 1   31   12   23 o   24.182   3.7136   7.6547   1.3578   3.1979   2.9245   11.517   2.5344   16.220   6.2946   32.143   3.9423 -15.92301 7.427264 
1 1 1   31   12   24 o   19.769   4.1474   5.2186   1.3074   3.6127   2.7218   6.7031   2.5160   16.665   6.1655   22.872   5.5488 -6.207230 8.294730 
1 1 1   31   12   25 o   18.858   5.1730   5.5553   1.9364   5.9566   5.2931   5.3238   3.0536   18.677   7.9825   19.038   6.5818 -0.3604641 10.34601 
1 1 1   31   13    0 o   12.959   3.5996   0.9833   0.9593   1.9599   2.2088   0.2335   1.6957   15.037   5.5559   10.880   4.5782 4.157104 7.199203 
1 1 1   31   13    1 o   28.130   2.4324   8.0905   0.9654   8.7644   1.9384   7.4219   1.9231   29.321   3.3056   26.939   3.5693 2.381485 4.864832 
1 1 1   31   13    2 o   53.485   1.6542   28.802   1.2463   30.741   2.6696   27.104   2.3378   55.149   2.4203   51.820   2.2557 3.328976 3.308470 
1 1 1   31   13    3 o   19.575   3.4486   4.1698   0.9761   2.8385   1.9630   5.4866   1.9415   16.498   5.2746   22.651   4.4441 -6.153086 6.897200 
1 1 1   31   13    4 o   56.871   1.8418   32.795   1.4791   35.205   2.9829   30.425   2.9338   58.966   2.5294   54.776   2.6780 4.190037 3.683650 
1 1 1   31   13    5 o   16.282   3.8716   2.6758   1.0501   2.3409   2.4299   2.9307   1.8493   15.968   5.8358   16.596   5.0892 -0.6274500 7.743130 
1 1 1   31   13    6 o   17.585   3.6044   2.9724   1.0517   5.8921   2.3869   0.6728   1.8801   23.150   5.2718   12.021   4.9169 11.12883 7.208847 
1 1 1   31   13    7 o   76.620   1.4754   58.929   1.5894   66.334   3.4683   52.666   2.9338   81.014   2.1405   72.226   2.0310 8.788910 2.950716 
1 1 1   31   13    8 o   22.262   3.0275   5.4158   0.8913   4.4022   2.0675   6.1839   1.5667   19.963   5.1467   24.560   3.1896 -4.596603 6.054903 
1 1 1   31   13    9 f   63.992   1.6796   41.481   1.5166   38.618   2.8846   44.655   3.1979   61.685   2.3382   66.300   2.4117 -4.614906 3.359107 
1 1 1   31   13   10 o   68.372   1.6852   47.434   1.6266   49.293   3.4007   45.730   3.1181   69.627   2.4421   67.116   2.3229 2.511185 3.370402 
1 1 1   31   13   11 o   30.067   2.8311   9.5405   1.1876   10.749   2.3009   8.2514   2.4545   32.188   3.5742   27.946   4.3916 4.242296 5.662192 
1 1 1   31   13   12 o   33.095   2.6494   11.637   1.1894   10.002   2.6757   12.945   2.1412   30.718   4.3553   35.472   3.0181 -4.754044 5.298831 
1 1 1   31   13   13 o   23.656   3.7761   6.2856   1.2279   7.3544   2.7003   5.3944   2.2518   25.465   5.4598   21.847   5.2178 3.617842 7.552141 
1 1 1   31   13   14 o   15.134   3.5110   2.4458   0.8646   2.8232   1.8555   2.1166   1.6189   16.040   5.1281   14.228   4.7969 1.812371 7.021914 
1 1 1   31   13   15 f   38.225   2.5960   15.797   1.3372   12.380   2.9245   18.675   2.4637   33.945   4.3077   42.504   2.8982 -8.559090 5.191933 
1 1 1   31   13   16 o   10.026   3.3808  -1.7261   1.0529  -2.0152   1.5667  -1.1336   3.2102   7.5328   3.6142   12.520   5.7145 -4.987352 6.761520 
1 1 1   31   13   17 o   33.211   2.7360   11.699   1.2602   12.961   2.9184   10.740   2.2180   34.560   4.2223   31.863   3.4806 2.697012 5.471915 
1 1 1   31   13   18 o   21.898   3.8808   5.6863   1.2024   6.1594   2.2979   5.1671   2.5221   23.065   5.1163   20.731   5.8365 2.333803 7.761506 
1 1 1   31   13   19 o   10.055   3.3257  -1.5869   1.1735  -1.5514   2.3624  -1.6220   2.3316   10.124   4.7304   9.9860   4.6759 0.1379385 6.651384 
1 1 1   31   13   20 o   15.968   4.1310   2.2137   1.4459   4.6203   2.4177  -1.3670   3.5973   19.280   5.8002   12.655   5.8837 6.624599 8.261999 
1 1 1   31   13   21 o   16.356   3.7900   3.1466   1.0881   1.6497   2.3163   4.4728   2.0521   13.595   5.4949   19.116   5.2214 -5.520649 7.580058 
1 1 1   31   13   22 o   23.288   3.5505   7.2311   1.1733   2.9768   3.0321   9.9164   1.9139   16.106   6.3686   30.469   3.1406 -14.36349 7.100926 
1 1 1   31   13   23 o   63.510   1.7749   42.508   1.5597   40.283   3.4621   44.332   2.8385   61.618   2.8094   65.403   2.1700 -3.785213 3.549876 
1 1 1   31   13   24 o   12.779   3.6435   1.4882   1.0152   2.0736   2.1504   0.9646   1.9231   13.824   5.3908   11.733   4.9030 2.091237 7.287014 
1 1 1   31   14    0 o   45.311   1.9022   20.889   1.2112   22.736   2.3654   18.951   2.4822   47.413   2.4945   43.208   2.8723 4.204891 3.804300 
1 1 1   31   14    1 o   88.869   1.6468   79.377   2.0569   86.203   4.4882   73.602   3.7970   92.339   2.4303   85.399   2.2231 6.939728 3.293681 
1 1 1   31   14    2 o   24.995   2.7947   6.1736   0.9382   8.0026   2.4576   5.0442   1.5176   27.775   4.4241   22.214   3.4158 5.561712 5.589303 
1 1 1   31   14    3 o   36.628   2.3931   13.714   1.2381   14.804   2.5375   12.675   2.4177   38.062   3.3334   35.195   3.4346 2.866150 4.786240 
1 1 1   31   14    4 o   21.352   3.4047   4.7133   1.1452   8.9272   2.5037   1.1612   2.1105   29.329   4.2683   13.376   5.3057 15.95252 6.809491 
1 1 1   31   14    5 o   26.590   2.9884   7.5778   1.0574   8.5678   1.9476   6.4020   2.3132   28.911   3.3684   24.270   4.9372 4.640718 5.976761 
1 1 1   31   14    6 o   42.985   1.9123   18.867   1.1553   20.613   2.2641   17.047   2.3593   45.075   2.5115   40.896   2.8845 4.178165 3.824612 
1 1 1   31   14    7 o   30.941   2.8964   9.9226   1.2605   10.654   2.7310   9.2959   2.3409   31.941   4.2750   29.941   3.9092 2.000788 5.792882 
1 1 1   31   14    8 o   57.827   1.8288   33.640   1.4751   38.425   3.3700   29.915   2.6235   61.378   2.7453   54.276   2.4168 7.101475 3.657505 
1 1 1   31   14    9 o   11.614   3.4372   0.1785   0.9452  -0.8448   1.6404   1.5698   2.2303   9.0874   4.1306   14.141   5.4950 -5.053633 6.874405 
1 1 1   31   14   10 o   31.257   2.6143   10.216   1.1420   8.4081   2.2702   12.045   2.2979   28.355   4.0031   34.159   3.3635 -5.803827 5.228569 
1 1 1   31   14   11 o   25.632   3.0716   7.2776   1.0364   5.3483   2.2395   8.9395   1.9292   21.844   5.1950   29.420   3.2788 -7.576172 6.143147 
1 1 1   31   14   12 o   28.048   3.1161   8.3609   1.2348   8.9334   2.5375   7.8182   2.4054   28.995   4.3757   27.102   4.4376 1.892717 6.232123 
1 1 1   31   14   13 o   38.756   2.2446   15.521   1.2247   15.080   2.3040   16.020   2.6143   38.235   3.0130   39.276   3.3280 -1.041630 4.489296 
1 1 1   31   14   14 o   15.412   4.2206   2.1157   1.3069   2.5590   2.7832   1.7234   2.4637   16.272   6.1845   14.552   5.7451 1.719826 8.441219 
1 1 1   31   14   15 o   14.713   3.7753   1.9952   1.0689   3.3515   2.1627   0.6697   2.1135   17.182   5.5407   12.243   5.1296 4.938653 7.550660 
1 1 1   31   14   16 f   58.015   1.9391   34.786   1.5811   34.827   3.3761   34.750   2.9737   57.925   2.9142   58.105   2.5589 -0.1800690 3.878245 
1 1 1   31   14   17 o   13.135   3.9098   0.2462   1.3227   1.9661   2.0705  -2.7955   3.6618   14.204   5.3530   12.066   5.7002 2.138401 7.819615 
1 1 1   31   14   18 o   12.848   3.7297   1.1022   1.0328   1.0322   2.6880   1.1459   1.6773   13.659   5.7566   12.036   4.7440 1.622472 7.459429 
1 1 1   31   14   19 o   46.711   2.1628   22.831   1.4161   20.883   2.5774   25.206   3.1427   44.645   2.8865   48.776   3.2215 -4.130955 4.325532 
1 1 1   31   14   20 o   17.318   4.3579   3.6557   1.3434   3.8707   2.8355   3.4621   2.5528   17.694   6.3198   16.942   6.0021 0.7514267 8.715796 
1 1 1   31   14   21 o   47.179   2.3524   24.204   1.5237   22.103   3.3946   25.915   2.7648   44.796   3.7889   49.563   2.7892 -4.766613 4.704813 
1 1 1   31   14   22 o   32.077   2.8353   11.352   1.2760   10.402   2.3347   12.497   2.8140   30.773   3.7935   33.381   4.2149 -2.608063 5.670620 
1 1 1   31   14   23 o   48.280   2.3514   25.354   1.6036   24.075   3.2102   26.631   3.2041   46.952   3.4186   49.607   3.2295 -2.655003 4.702791 
1 1 1   31   14   24 o   31.414   5.3746   15.778   2.4111   13.216   6.4973   17.289   3.8339   25.084   9.4739   37.745   5.0786 -12.66113 10.74929 
1 1 1   31   15    0 o   33.131   2.4364   11.272   1.1308   13.317   2.3071   9.3051   2.2180   36.144   3.1915   30.118   3.6821 6.025845 4.872770 
1 1 1   31   15    1 o   17.340   3.7781   3.0703   1.0352   4.5466   2.3224   1.8831   1.8678   20.373   5.5503   14.308   5.1274 6.064802 7.556176 
1 1 1   31   15    2 o   84.935   1.6772   72.938   1.9752   73.089   4.4605   72.819   3.5451   84.907   2.6267   84.964   2.0862 -0.5718994E-01 3.354415 
1 1 1   31   15    3 o   76.621   1.6541   59.331   1.7539   59.830   3.9936   58.939   3.1273   76.806   2.5998   76.436   2.0457 0.3696976 3.308134 
1 1 1   31   15    4 o   14.416   3.7658   1.6708   1.0590   2.7617   2.0982   0.5591   2.1381   16.368   5.4609   12.465   5.1868 3.903090 7.531550 
1 1 1   31   15    5 o   36.871   2.4152   13.988   1.2434   13.634   2.7095   14.288   2.2979   36.346   3.7273   37.395   3.0724 -1.048378 4.830409 
1 1 1   31   15    6 o   17.321   4.0482   2.9277   1.2304   4.8384   2.5498   1.1459   2.3777   20.819   5.8707   13.824   5.5755 6.995565 8.096375 
1 1 1   31   15    7 f   46.849   2.1295   22.145   1.3925   27.408   3.1672   18.014   2.4852   51.729   3.0614   41.969   2.9608 9.759548 4.258914 
1 1 1   31   15    8 o   14.899   3.9372   1.8552   1.1574   2.8140   2.1780   0.7680   2.4699   16.413   5.5639   13.384   5.5724 3.029366 7.874494 
1 1 1   31   15    9 o   41.503   2.1552   17.958   1.2218   15.526   2.7156   19.946   2.2211   38.737   3.5053   44.270   2.5085 -5.533241 4.310409 
1 1 1   31   15   10 o   17.926   3.7036   3.4884   1.0931   1.4746   2.4914   5.0627   1.9476   14.407   5.7489   21.445   4.6710 -7.037905 7.407255 
1 1 1   31   15   11 o   26.243   2.5522   7.0893   0.9324   8.0425   2.1443   6.3560   1.6497   27.707   3.8695   24.778   3.3289 2.929049 5.104339 
1 1 1   31   15   12 o   53.840   1.7260   29.449   1.2949   30.812   2.9123   28.358   2.3316   54.860   2.6543   52.819   2.2072 2.040863 3.452062 
1 1 1   31   15   13 f   49.534   1.8788   25.389   1.2673   23.599   2.9245   26.757   2.2364   47.778   3.0605   51.289   2.1802 -3.510975 3.757660 
1 1 1   31   15   14 o   57.125   1.8598   33.467   1.5000   35.767   3.1396   31.362   2.8723   58.984   2.6614   55.267   2.5986 3.716427 3.719631 
1 1 1   31   15   15 o   12.050   3.7952  -0.3600   1.3056   0.1014   2.4023  -0.9093   2.8600   12.091   5.2752   12.010   5.4577 0.8078098E-01 7.590437 
1 1 1   31   15   16 o   19.804   3.8380   4.6172   1.1087   5.0258   2.2518   4.2209   2.1842   20.670   5.3914   18.939   5.4639 1.730793 7.675999 
1 1 1   31   15   17 o   18.577   3.8617   3.8266   1.2859   0.6052   2.8262   6.5157   2.3593   13.418   5.7862   23.737   5.1156 -10.31958 7.723372 
1 1 1   31   15   18 o   34.829   2.4255   12.851   1.1908   12.208   2.2487   13.575   2.5313   33.976   3.3093   35.683   3.5469 -1.707546 4.851004 
1 1 1   31   15   19 o   20.561   3.8678   5.2119   1.1621   4.2148   2.6388   5.9965   2.0767   18.396   6.1242   22.725   4.7258 -4.329340 7.735584 
1 1 1   31   15   20 o   21.741   3.2448   5.4906   0.9585   5.5542   2.1043   5.4374   1.7603   21.602   4.9708   21.881   4.1722 -0.2789021 6.489687 
1 1 1   31   15   21 o   31.226   3.2093   11.519   1.2720   9.4126   2.9553   13.111   2.2333   27.504   5.5668   34.947   3.1953 -7.443089 6.418695 
1 1 1   31   15   22 o   13.481   3.8362   1.4864   1.1753   0.1874   2.4299   2.7034   2.2764   11.755   5.2060   15.207   5.6360 -3.452279 7.672489 
1 1 1   31   15   23 f   46.419   2.1746   23.149   1.4149   23.341   3.0628   22.985   2.6296   46.348   3.3041   46.491   2.8281 -0.1426773 4.349191 
1 1 1   31   15   24 o   15.497   4.8337   2.3913   1.4392   6.7645   5.8890   0.9769   1.9046   19.355   8.3497   11.639   4.8726 7.716615 9.667453 
1 1 1   31   16    0 o   37.267   2.2666   13.898   1.1693   16.758   2.7740   11.815   2.0214   40.461   3.4280   34.073   2.9662 6.388363 4.533183 
1 1 1   31   16    1 o   47.181   2.0068   22.658   1.3278   22.266   2.8508   23.000   2.4852   46.738   3.0498   47.624   2.6093 -0.8851738 4.013631 
1 1 1   31   16    2 o   16.450   3.6807   2.6453   1.0613   0.7619   2.2733   4.2947   1.9907   13.084   5.3883   19.817   5.0157 -6.732920 7.361485 
1 1 1   31   16    3 o   45.478   1.9720   21.036   1.2665   22.813   2.5958   19.344   2.4730   47.365   2.7402   43.590   2.8366 3.774738 3.944003 
1 1 1   31   16    4 o   35.463   2.3694   12.871   1.1855   13.827   2.5037   12.012   2.2518   36.694   3.4116   34.232   3.2890 2.462097 4.738803 
1 1 1   31   16    5 o   16.539   3.8523   2.7023   1.1158   1.1704   2.3194   4.1226   2.1504   13.749   5.5226   19.330   5.3722 -5.581011 7.704571 
1 1 1   31   16    6 f   20.745   4.0040   4.8263   1.2161   4.2086   2.5528   5.3883   2.3224   19.478   5.9805   22.013   5.3254 -2.534002 8.007907 
1 1 1   31   16    7 o   29.603   2.6272   9.1549   1.0801   11.520   2.2364   6.9458   2.0890   33.429   3.3451   25.777   4.0520 7.651590 5.254317 
1 1 1   31   16    8 o   22.265   3.7988   5.5679   1.1709   5.2040   2.6542   5.8552   2.0951   21.397   5.9756   23.132   4.6921 -1.734953 7.597579 
1 1 1   31   16    9 o   36.748   2.5219   14.338   1.2578   11.302   2.7187   16.951   2.3409   32.810   4.1431   40.686   2.8768 -7.875553 5.043895 
1 1 1   31   16   10 o   23.304   3.4657   5.9888   1.1296   7.5203   2.2825   4.4882   2.2364   26.675   4.2783   19.934   5.4536 6.741375 6.931487 
1 1 1   31   16   11 f   66.583   1.5536   44.573   1.4198   48.412   3.3853   41.801   2.4453   68.896   2.4569   64.271   1.9023 4.624969 3.107256 
1 1 1   31   16   12 o   13.938   3.9948   1.2837   1.2247   1.5022   2.5467   1.0813   2.3593   14.413   5.7880   13.463   5.5076 0.9502630 7.989640 
1 1 1   31   16   13 o   28.861   2.4962   8.5886   0.9962   11.726   2.2794   6.1532   1.7695   33.519   3.4002   24.202   3.6556 9.316534 4.992467 
1 1 1   31   16   14 o   17.206   3.9488   3.1971   1.1268   4.9459   2.5221   1.7848   2.0367   20.463   5.8609   13.948   5.2937 6.514781 7.897648 
1 1 1   31   16   15 o   15.787   3.9028   1.2675   1.4308   5.0596   2.4699  -3.9537   3.4007   20.645   5.7640   10.929   5.2634 9.716209 7.805514 
1 1 1   31   16   16 o   44.187   2.0681   19.801   1.2368   23.691   3.1273   17.255   2.0459   47.447   3.2956   40.928   2.4995 6.519161 4.136216 
1 1 1   31   16   17 o   27.363   3.1517   8.4818   1.1443   10.712   2.2303   6.1317   2.3501   31.802   3.5065   22.925   5.2380 8.876734 6.303328 
1 1 1   31   16   18 o   12.837   4.0929  -0.4796   1.5807   0.6021   2.6941  -2.0152   3.8246   12.999   5.6281   12.674   5.9442 0.3253775 8.185888 
1 1 1   31   16   19 o   41.107   2.2569   17.971   1.2968   14.359   2.4975   21.873   2.6972   36.632   3.4090   45.581   2.9587 -8.949715 4.513858 
1 1 1   31   16   20 o   16.069   4.1792   3.0405   1.2521   2.4115   2.3654   3.7478   2.6604   14.858   5.6856   17.280   6.1266 -2.421985 8.358337 
1 1 1   31   16   21 o   55.823   2.1771   33.187   1.7173   34.001   3.5389   32.419   3.3362   56.424   3.1360   55.222   3.0207 1.201267 4.354225 
1 1 1   31   16   22 o   25.104   3.8093   7.8424   1.2835   7.6401   2.2426   8.1131   3.0013   25.439   4.5741   24.769   6.0926 0.6704617 7.618579 
1 1 1   31   16   23 o   23.590   4.6269   8.1072   1.7267   5.7446   5.3361   9.2375   2.5528   19.019   8.0677   28.161   4.5326 -9.142126 9.253776 
1 1 1   31   16   24 f   21.586   4.9068   6.2518   1.7824   14.484   4.8169   1.4162   2.8293   29.820   7.9351   13.352   5.7741 16.46752 9.813587 
1 1 1   31   17    0 o   16.186   3.6376   2.2769   1.1059  -0.3348   2.2979   4.7002   2.1320   11.677   5.1264   20.695   5.1623 -9.017916 7.275297 
1 1 1   31   17    1 o   15.801   3.8830   2.4410   1.0346   2.3163   2.5682   2.5252   1.7326   16.072   5.9804   15.531   4.9544 0.5411034 7.766024 
1 1 1   31   17    2 o   41.843   2.0174   17.885   1.1881   19.950   2.3839   15.833   2.3685   44.300   2.6906   39.386   3.0068 4.913948 4.034843 
1 1 1   31   17    3 o   13.925   3.8204   1.4677   1.0706   1.4561   2.3163   1.4776   1.9907   14.206   5.5825   13.644   5.2172 0.5620384 7.640899 
1 1 1   31   17    4 o   17.663   3.9463   3.2652   1.1205   4.5619   2.4422   2.1658   2.0705   20.248   5.7572   15.077   5.3990 5.170854 7.892643 
1 1 1   31   17    5 o   13.417   3.9554   0.4820   1.2882   1.6067   2.2856  -0.9708   2.9522   14.345   5.5651   12.490   5.6224 1.855362 7.910866 
1 1 1   31   17    6 o   17.443   3.2808   3.3705   0.8554   2.1688   1.9354   4.3223   1.5329   14.836   5.2290   20.049   3.9639 -5.213346 6.561666 
1 1 1   31   17    7 o   27.065   2.8993   7.4661   1.0420   11.320   2.5866   4.8660   1.7449   32.939   3.9264   21.190   4.2671 11.74944 5.798688 
1 1 1   31   17    8 o   52.373   1.9746   27.949   1.4555   29.780   3.1365   26.364   2.7156   53.920   2.9085   50.827   2.6714 3.092323 3.949187 
1 1 1   31   17    9 o   21.121   3.4949   4.9862   1.0448   6.5894   2.1350   3.4499   2.0459   24.592   4.5092   17.650   5.3410 6.942343 6.989887 
1 1 1   31   17   10 o   47.999   2.1823   23.666   1.4762   26.604   3.1396   21.059   2.7863   50.799   3.0902   45.199   3.0823 5.599461 4.364608 
1 1 1   31   17   11 o   47.379   1.9335   22.950   1.1768   23.304   3.1457   22.739   1.8801   47.390   3.3190   47.367   1.9845 0.2267838E-01 3.867037 
1 1 1   31   17   12 o   37.312   2.4679   14.653   1.2848   12.113   2.5835   17.166   2.5559   33.917   3.8086   40.707   3.1394 -6.789219 4.935708 
1 1 1   31   17   13 o   28.731   2.8343   8.3647   1.1011   12.137   2.8508   5.9904   1.7940   33.654   4.2355   23.809   3.7675 9.844133 5.668683 
1 1 1   31   17   14 o   23.437   3.9386   6.3715   1.2797   7.6462   2.8232   5.3146   2.3409   25.546   5.6748   21.328   5.4634 4.217680 7.877293 
1 1 1   31   17   15 o   16.543   4.1721   2.8441   1.2391   4.6141   2.8477   1.4807   2.1934   19.528   6.3620   13.559   5.3993 5.968470 8.344292 
1 1 1   31   17   16 o   13.430   3.3883   1.0877   1.0058  -1.7633   2.2794   3.3393   1.8002   9.8176   4.6017   17.043   4.9745 -7.225165 6.776587 
1 1 1   31   17   17 o   13.014   3.8076   1.0549   1.1167   0.4854   2.8477   1.4223   1.8371   13.226   5.7572   12.801   4.9845 0.4251337 7.615153 
1 1 1   31   17   18 o   12.178   3.9661  -0.9153   1.5231  -0.8018   2.5835  -1.0783   3.7110   11.266   5.1376   13.090   6.0435 -1.824238 7.932160 
1 1 1   31   17   19 o   13.223   3.8657  -0.1842   1.3748   3.5850   2.8140  -3.7847   2.6880   17.189   6.2802   9.2562   4.5091 7.932964 7.731315 
1 1 1   31   17   20 o   15.043   3.8222   2.5738   1.0722   3.2655   1.8616   1.6343   2.5283   16.354   5.1246   13.731   5.6724 2.622686 7.644428 
1 1 1   31   17   21 o   32.719   3.2186   12.205   1.4860   13.053   3.1334   11.440   2.8262   33.710   4.6476   31.727   4.4540 1.983335 6.437264 
1 1 1   31   17   22 o   14.597   3.8389   2.3872   1.1022   1.3087   2.2610   3.4130   2.1504   12.786   5.3279   16.409   5.5284 -3.623574 7.677870 
1 1 1   31   17   23 o   24.251   5.1913   9.4973   2.1719   6.6232   5.8368   11.200   3.4591   19.516   8.3630   28.986   6.1530 -9.470087 10.38258 
1 1 1   31   18    0 o   33.213   2.4807   11.143   1.1427   13.293   2.6880   9.5539   1.9876   35.885   3.7453   30.540   3.2540 5.345146 4.961429 
1 1 1   31   18    1 o   29.572   2.7565   9.0490   1.1511   9.8242   2.3685   8.3159   2.2395   30.818   3.8428   28.326   3.9531 2.491732 5.513043 
1 1 1   31   18    2 o   54.850   1.7995   30.544   1.3920   30.674   2.9123   30.425   2.6665   54.926   2.6511   54.774   2.4341 0.1524048 3.599022 
1 1 1   31   18    3 o   29.158   2.9924   8.8086   1.2230   9.8980   2.7218   7.9196   2.2211   30.723   4.4296   27.593   4.0246 3.129461 5.984901 
1 1 1   31   18    4 o   20.913   3.7981   4.7985   1.1053   5.6279   2.6051   4.1871   1.9200   22.344   5.7852   19.482   4.9228 2.862265 7.596263 
1 1 1   31   18    5 o   16.233   3.7204   2.7903   0.9872   2.2764   2.0152   3.2840   1.9354   15.150   5.3362   17.316   5.1855 -2.166371 7.440762 
1 1 1   31   18    6 o   15.446   4.0442   1.8265   1.2373   3.9076   2.7064   0.0737   2.2794   18.863   6.2021   12.028   5.1919 6.834555 8.088368 
1 1 1   31   18    7 o   34.867   2.3866   12.240   1.1373   17.937   2.7095   8.1193   1.9599   41.727   3.2467   28.008   3.4989 13.71979 4.773205 
1 1 1   31   18    8 o   34.995   2.1582   12.851   1.0110   11.062   2.3531   14.199   1.7725   32.625   3.6064   37.365   2.3719 -4.739929 4.316463 
1 1 1   31   18    9 o   34.213   2.2241   12.046   1.0655   9.6246   2.0029   14.798   2.2764   30.502   3.2833   37.925   3.0011 -7.423431 4.448265 
1 1 1   31   18   10 o   46.549   2.1124   22.302   1.3549   22.450   3.1181   22.189   2.3962   46.509   3.3521   46.589   2.5716 -0.7967758E-01 4.224877 
1 1 1   31   18   11 o   41.094   1.9223   17.345   1.1159   16.521   2.2426   18.162   2.2211   40.091   2.7968   42.098   2.6380 -2.006355 3.844626 
1 1 1   31   18   12 o   26.125   3.2895   7.5151   1.1569   11.615   2.5835   4.1902   2.0951   33.124   3.8998   19.126   5.2985 13.99783 6.578976 
1 1 1   31   18   13 o   13.469   4.1042   0.5138   1.4001   0.9062   2.4207  -0.0246   3.3208   13.183   5.5044   13.754   6.0894 -0.5709963 8.208472 
1 1 1   31   18   14 o   10.133   3.4385  -2.1074   1.0348  -3.1181   1.5084   0.1014   3.2963   6.4988   3.2046   13.767   6.0846 -7.268468 6.876921 
1 1 1   31   18   15 o   42.850   2.3872   19.652   1.4077   16.426   3.0013   22.502   2.6511   39.166   3.8316   46.535   2.8486 -7.368786 4.774424 
1 1 1   31   18   16 o   31.670   3.3319   11.420   1.3859   15.406   2.8170   7.5602   2.7279   38.018   3.7048   25.321   5.5389 12.69691 6.663768 
1 1 1   31   18   17 o   20.720   3.7001   5.0580   1.0518   5.4098   2.5866   4.8169   1.7725   20.909   5.9185   20.531   4.4423 0.3775806 7.400177 
1 1 1   31   18   18 o   12.430   3.3815   1.1839   0.8972  -0.0492   1.8432   2.3531   1.7480   10.379   4.5734   14.481   4.9823 -4.102044 6.763073 
1 1 1   31   18   19 o   18.517   4.0781   4.0901   1.1050   5.8859   2.9860   3.0351   1.7541   21.060   6.4684   15.973   4.9682 5.086943 8.156190 
1 1 1   31   18   20 o   16.054   4.0561   3.0533   1.1322   4.1656   2.7341   2.2671   1.9323   17.890   6.2238   14.217   5.2032 3.672538 8.112266 
1 1 1   31   18   21 o   18.944   3.6516   4.3997   1.0494   6.4358   2.2671   2.6450   1.9538   22.963   5.0720   14.925   5.2545 8.038169 7.303143 
1 1 1   31   18   22 o   33.098   2.6823   12.169   1.2277   12.531   2.7986   11.886   2.1873   33.128   4.2239   33.068   3.3072 0.5986786E-01 5.364563 
1 1 1   31   18   23 o   15.992   4.7567   3.0516   1.5703   4.4267   5.3422   2.4791   2.2241   17.542   7.7504   14.441   5.5169 3.101183 9.513396 
1 1 1   31   19    0 f   74.888   1.7017   56.843   1.7995   57.554   3.7294   56.181   3.4775   75.310   2.4760   74.466   2.3350 0.8438110 3.403343 
1 1 1   31   19    1 o   60.760   1.7260   37.721   1.4637   34.185   3.1027   40.879   2.7709   57.956   2.6768   63.564   2.1797 -5.607822 3.451976 
1 1 1   31   19    2 o   30.180   2.9919   9.9115   1.1829   6.8813   2.4207   12.807   2.3132   25.059   5.0071   35.301   3.2764 -10.24185 5.983848 
1 1 1   31   19    3 o   45.243   2.0927   20.861   1.3048   21.691   3.0351   20.235   2.2886   45.899   3.3063   44.588   2.5665 1.311787 4.185478 
1 1 1   31   19    4 o   15.145   3.8670   1.5987   1.2171   3.4806   1.9814  -1.3978   3.1549   17.776   5.2287   12.514   5.6988 5.262701 7.734019 
1 1 1   31   19    5 o   49.634   1.8199   25.168   1.2651   30.179   2.6143   20.469   2.4515   54.496   2.3986   44.772   2.7377 9.723660 3.639800 
1 1 1   31   19    6 o   31.746   2.7409   10.681   1.1939   8.9579   2.5774   12.168   2.2241   29.122   4.4252   34.370   3.2356 -5.247959 5.481883 
1 1 1   31   19    7 f   30.873   2.7342   9.8178   1.1704   11.317   2.7402   8.6999   2.0429   32.789   4.1786   28.957   3.5274 3.831459 5.468426 
1 1 1   31   19    8 o   27.619   2.9244   8.1671   1.0985   6.4020   2.1258   10.055   2.2733   24.184   4.5619   31.054   3.6602 -6.869400 5.848757 
1 1 1   31   19    9 o   33.203   2.7255   11.499   1.2437   12.125   2.9215   11.035   2.1658   33.782   4.3239   32.624   3.3193 1.158882 5.451085 
1 1 1   31   19   10 o   66.501   1.7796   45.206   1.6621   45.235   3.5635   45.180   3.1150   66.423   2.6824   66.579   2.3393 -0.1561890 3.559207 
1 1 1   31   19   11 o   38.207   2.3292   15.390   1.2024   9.6338   2.2610   21.928   2.5682   30.254   3.7366   46.160   2.7818 -15.90619 4.658434 
1 1 1   31   19   12 o   48.733   1.9982   25.070   1.3300   19.157   2.7802   30.493   2.5498   42.853   3.2438   54.613   2.3344 -11.75965 3.996466 
1 1 1   31   19   13 o   20.572   3.3440   4.7807   0.9358   4.8783   2.1627   4.7063   1.6497   20.510   5.2499   20.633   4.1435 -0.1229668 6.688072 
1 1 1   31   19   14 o   35.150   2.7700   13.212   1.3726   14.282   2.9245   12.266   2.5866   36.426   4.0143   33.874   3.8181 2.552902 5.540061 
1 1 1   31   19   15 o   18.584   3.9309   4.0737   1.1282   4.6633   2.1443   3.4191   2.3808   19.943   5.2886   17.224   5.8171 2.718729 7.861751 
1 1 1   31   19   16 o   35.946   2.5851   13.563   1.2853   16.159   3.0505   11.674   2.2211   38.672   3.9440   33.220   3.3429 5.452206 5.170178 
1 1 1   31   19   17 o   29.151   2.8761   9.3119   1.1851   9.7321   2.4299   8.9119   2.3132   29.786   4.0791   28.517   4.0558 1.268469 5.752276 
1 1 1   31   19   18 o   22.138   3.6763   5.9613   1.0992   4.9859   2.8938   6.5587   1.7725   19.629   6.4132   24.647   3.5959 -5.017750 7.352565 
1 1 1   31   19   19 o   42.390   2.0236   18.987   1.1951   19.252   2.6573   18.770   2.1719   42.430   3.1314   42.350   2.5642 0.7985306E-01 4.047285 
1 1 1   31   19   20 o   30.602   3.2406   10.749   1.2507   10.758   3.1949   10.743   2.0552   29.544   5.6099   31.659   3.2458 -2.115314 6.481174 
1 1 1   31   19   21 o   12.564   3.7428   1.0547   1.1115   0.2273   2.9983   1.5421   1.7664   12.610   5.6720   12.518   4.8849 0.9251308E-01 7.485597 
1 1 1   31   19   22 o   23.855   4.3438   8.2730   1.7004   3.9014   4.9183   10.583   2.5989   17.353   7.5599   30.356   4.2807 -13.00301 8.687688 
1 1 1   31   20    0 o   28.285   2.9172   8.1611   1.1364   10.073   2.7525   6.8168   1.9354   30.940   4.4481   25.631   3.7754 5.309078 5.834364 
1 1 1   31   20    1 o   38.714   2.2238   15.409   1.2089   12.881   2.3378   18.116   2.5037   35.369   3.3049   42.059   2.9764 -6.690247 4.447599 
1 1 1   31   20    2 o   49.771   1.9167   25.194   1.3261   26.078   2.9983   24.493   2.3777   50.451   2.9715   49.092   2.4217 1.359421 3.833314 
1 1 1   31   20    3 o   40.680   2.2640   16.913   1.2150   17.569   3.1181   16.494   1.9907   41.093   3.7940   40.268   2.4717 0.8244171 4.528097 
1 1 1   31   20    4 o   26.249   3.2250   7.3732   1.1451   10.506   2.5436   4.8077   2.0828   31.700   4.0120   20.799   5.0504 10.90151 6.450013 
1 1 1   31   20    5 o   27.085   3.3758   8.1876   1.1576   6.7707   2.8539   9.1546   1.9476   24.371   5.9081   29.798   3.2680 -5.427767 6.751689 
1 1 1   31   20    6 o   14.915   4.1672   1.2408   1.4034   2.9307   2.4699  -0.9830   3.2502   16.811   5.9090   13.018   5.8777 3.793124 8.334497 
1 1 1   31   20    7 o   49.526   1.7011   24.781   1.1714   26.895   2.6819   23.141   2.0797   51.305   2.6136   47.746   2.1779 3.559299 3.402121 
1 1 1   31   20    8 o   16.056   3.9571   2.5907   1.1328   3.7140   2.3255   1.5237   2.2088   18.194   5.7328   13.918   5.4561 4.276477 7.914154 
1 1 1   31   20    9 o   25.659   3.5278   7.4153   1.2174   6.0979   2.7126   8.4879   2.2088   22.923   5.8867   28.395   3.8894 -5.471788 7.055551 
1 1 1   31   20   10 o   42.511   1.9547   18.614   1.1616   18.199   2.5221   18.970   2.1535   41.964   3.0051   43.058   2.5007 -1.094669 3.909477 
1 1 1   31   20   11 o   20.735   3.9483   5.0729   1.2503   3.1150   2.8017   6.6509   2.2579   17.115   6.2652   24.355   4.8065 -7.239952 7.896512 
1 1 1   31   20   12 o   47.575   1.9419   23.270   1.3001   26.920   2.7802   20.063   2.4422   51.079   2.7214   44.072   2.7708 7.007114 3.883735 
1 1 1   31   20   13 o   12.047   3.7617  -0.1202   1.2593  -0.4915   2.4852   0.2611   2.5528   11.554   5.1817   12.539   5.4544 -0.9850197 7.523323 
1 1 1   31   20   14 o   15.073   4.0195   2.2676   1.1514   2.2641   2.6972   2.2702   2.0091   15.420   6.0325   14.725   5.3138 0.6948881 8.039084 
1 1 1   31   20   15 o   61.064   1.9857   38.422   1.7024   43.920   3.7540   33.860   3.1150   64.963   2.8893   57.164   2.7246 7.799889 3.971365 
1 1 1   31   20   16 o   20.499   4.2129   5.2005   1.2883   5.5972   2.7617   4.8538   2.4146   21.105   6.1619   19.893   5.7467 1.211634 8.425772 
1 1 1   31   20   17 o   14.684   3.9504   2.0580   1.1479   3.6772   2.6204   0.7956   2.0429   17.370   6.0882   11.998   5.0357 5.372171 7.900900 
1 1 1   31   20   18 o   23.490   3.4477   6.8801   1.1391   3.5973   2.4791   9.6706   2.1074   17.069   5.9276   29.911   3.5228 -12.84200 6.895368 
1 1 1   31   20   19 o   17.428   3.7284   3.6542   1.1667   0.8970   2.9737   5.4344   1.9200   13.416   5.8612   21.440   4.6098 -8.024461 7.456802 
1 1 1   31   20   20 o   14.393   3.8371   1.8912   1.2001   3.5144   2.0552  -0.3871   2.8846   16.807   5.3994   11.978   5.4534 4.828528 7.674198 
1 1 1   31   20   21 o   28.004   3.6948   9.7139   1.3920   8.5617   3.0659   10.672   2.5498   25.374   6.1062   30.634   4.1617 -5.259958 7.389559 
1 1 1   31   20   22 o   15.719   4.4515   1.8620   1.8190  -3.5574   5.1241   4.8445   2.8201   12.870   6.2595   18.568   6.3310 -5.697249 8.903001 
1 1 1   31   21    0 o   64.998   1.7567   43.227   1.5945   39.835   3.3976   46.227   3.0044   62.471   2.7194   67.524   2.2247 -5.053307 3.513424 
1 1 1   31   21    1 o   48.519   1.8341   23.753   1.2353   26.133   2.8539   21.937   2.1780   50.558   2.8224   46.480   2.3430 4.078156 3.668179 
1 1 1   31   21    2 o   50.771   1.9051   26.344   1.3564   25.756   2.9061   26.858   2.5436   50.159   2.8969   51.383   2.4752 -1.223389 3.810291 
1 1 1   31   21    3 o   32.466   2.8619   10.970   1.2941   11.710   2.9276   10.383   2.3194   33.311   4.3943   31.620   3.6676 1.691803 5.723727 
1 1 1   31   21    4 o   24.686   2.8130   6.3685   0.9806   6.8260   2.0459   5.9474   1.8831   25.527   4.0074   23.844   3.9489 1.683764 5.626095 
1 1 1   31   21    5 o   41.643   2.3415   17.924   1.3730   18.014   2.9030   17.842   2.6051   41.671   3.4833   41.616   3.1299 0.5460358E-01 4.682905 
1 1 1   31   21    6 o   24.567   3.5955   6.5846   1.1732   7.9042   2.8508   5.6617   1.9937   26.423   5.5688   22.712   4.5498 3.711823 7.191088 
1 1 1   31   21    7 o   30.435   2.5792   9.6713   1.1084   9.7874   2.2979   9.5631   2.1412   30.572   3.7581   30.299   3.5334 0.2729759 5.158372 
1 1 1   31   21    8 o   52.937   1.9561   28.748   1.4346   28.969   3.2502   28.573   2.5682   52.961   3.0685   52.913   2.4268 0.4779434E-01 3.912133 
1 1 1   31   21    9 o   24.307   3.3560   6.5687   1.1243   4.6326   2.1903   8.6108   2.3101   20.119   5.3496   28.495   4.0536 -8.375765 6.711926 
1 1 1   31   21   10 o   13.586   3.8532   1.2897   1.1428   0.6943   2.3931   1.8340   2.1873   12.888   5.4316   14.284   5.4669 -1.396489 7.706446 
1 1 1   31   21   11 o   49.562   2.0214   25.602   1.3884   23.568   3.0351   27.316   2.5590   47.528   3.1930   51.595   2.4799 -4.066528 4.042870 
1 1 1   31   21   12 o   59.672   1.7746   36.641   1.4923   32.403   2.9215   41.066   3.0505   56.078   2.6048   63.265   2.4109 -7.186630 3.549294 
1 1 1   31   21   13 f   13.862   4.2597   0.5424   1.5597   1.0752   2.8385  -0.1075   3.4621   13.979   5.9046   13.746   6.1414 0.2323437 8.519475 
1 1 1   31   21   14 o   42.452   2.0774   18.686   1.2415   20.180   2.6757   17.394   2.3163   43.967   3.0428   40.936   2.8291 3.031227 4.154866 
1 1 1   31   21   15 f   13.310   4.1650  -0.0954   1.5888   1.2687   2.7648  -1.9384   3.7355   13.983   5.8631   12.636   5.9172 1.346895 8.329999 
1 1 1   31   21   16 o   17.970   3.6497   3.8064   0.9503   4.2609   2.3009   3.4867   1.6189   18.634   5.6691   17.306   4.5981 1.327574 7.299335 
1 1 1   31   21   17 o   42.899   2.3501   19.797   1.3234   18.914   3.3085   20.386   2.2057   41.492   3.9870   44.307   2.4891 -2.814884 4.700182 
1 1 1   31   21   18 o   10.262   3.5665  -3.1880   1.3570  -4.4083   2.0797  -0.8970   3.9045   7.3511   3.6532   13.173   6.1264 -5.821760 7.132920 
1 1 1   31   21   19 o   40.530   2.6059   18.023   1.4326   17.311   3.3485   18.555   2.5037   39.243   4.2663   41.817   2.9936 -2.573948 5.211799 
1 1 1   31   21   20 o   12.887   4.0540   0.3385   1.4893   1.3210   2.3962  -1.2749   3.9352   12.997   5.4543   12.777   5.9992 0.2197065 8.107985 
1 1 1   31   21   21 o   15.494   4.5360   1.8311   1.8253  -2.2272   5.0842   4.1042   2.8477   13.556   6.5056   17.432   6.3228 -3.875861 9.071979 
1 1 1   31   21   22 o   37.079   3.9150   17.634   1.8231   16.063   4.4206   18.736   3.1027   33.479   6.8386   40.680   3.8136 -7.200703 7.830031 
1 1 1   31   22    0 o   32.435   2.6306   11.135   1.1578   9.4710   2.5928   12.478   2.0920   29.988   4.3230   34.882   2.9988 -4.893379 5.261256 
1 1 1   31   22    1 f   14.646   3.6898   0.7834   1.2491   4.0090   2.1873  -3.5113   2.9123   18.946   5.4683   10.346   4.9553 8.599655 7.379530 
1 1 1   31   22    2 o   15.298   3.7973   1.9776   1.1389  -0.2120   2.6726   3.6035   1.9845   12.575   5.5247   18.020   5.2112 -5.444859 7.594636 
1 1 1   31   22    3 o   17.115   3.8174   3.1986   1.0407   2.7648   2.1995   3.5881   1.9753   16.267   5.5897   17.964   5.2004 -1.696470 7.634733 
1 1 1   31   22    4 o   28.980   2.5605   8.7240   1.0470   9.4187   2.2088   8.0978   1.9907   30.057   3.6743   27.903   3.5671 2.154589 5.121005 
1 1 1   31   22    5 o   53.383   1.9419   29.174   1.4641   30.020   3.0413   28.388   2.8232   54.098   2.8109   52.668   2.6802 1.430244 3.883867 
1 1 1   31   22    6 o   24.086   3.0733   6.2714   1.0180   5.1302   1.9692   7.4926   2.1074   21.492   4.7099   26.680   3.9494 -5.187912 6.146646 
1 1 1   31   22    7 o   38.623   2.1756   15.215   1.1516   16.844   2.7679   14.054   1.9722   40.215   3.4413   37.032   2.6629 3.183132 4.351299 
1 1 1   31   22    8 f   17.061   3.6347   3.0658   1.0945   0.5315   2.6020   4.9060   1.8893   13.144   5.6065   20.978   4.6273 -7.833657 7.269467 
1 1 1   31   22    9 o   28.532   2.6137   8.4818   1.0410   9.7659   2.3716   7.4772   1.8555   30.349   3.9072   26.716   3.4727 3.633041 5.227428 
1 1 1   31   22   10 o   48.856   1.9814   24.854   1.3018   23.501   3.1089   25.829   2.2395   47.413   3.2785   50.299   2.2262 -2.885891 3.962900 
1 1 1   31   22   11 o   27.793   2.8936   8.3654   1.0721   11.778   2.3624   5.5296   1.9630   33.408   3.5357   22.178   4.5817 11.22973 5.787274 
1 1 1   31   22   12 o   14.483   4.0957   1.7197   1.2821   1.1704   2.7494   2.1995   2.4023   13.967   5.8512   14.998   5.7324 -1.030525 8.191309 
1 1 1   31   22   13 o   14.497   4.1266   1.5858   1.3299   0.5683   2.8447   2.4791   2.4975   13.409   5.7940   15.586   5.8776 -2.177111 8.253254 
1 1 1   31   22   14 o   27.793   2.9816   8.0696   1.1046   10.534   2.9399   6.5864   1.7695   30.711   4.7864   24.874   3.5569 5.837303 5.963276 
1 1 1   31   22   15 o   13.657   3.8084   1.6587   0.9997   1.6988   2.8846   1.6374   1.5299   14.597   6.0463   12.717   4.6322 1.879986 7.616743 
1 1 1   31   22   16 o   13.409   4.1988  -0.2275   1.6661   1.7756   2.8508  -3.0443   4.0090   14.572   6.0217   12.247   5.8533 2.324551 8.397678 
1 1 1   31   22   17 o   11.854   3.6082  -0.3810   1.2345   2.0552   2.3009  -3.2010   2.6634   14.219   5.5698   9.4884   4.5885 4.730321 7.216449 
1 1 1   31   22   18 o   25.863   3.5805   8.3438   1.1816   6.2669   2.9338   9.7444   1.9784   21.635   6.3619   30.091   3.2873 -8.456141 7.161037 
1 1 1   31   22   19 o   13.923   4.0691   1.3718   1.3918   2.8293   2.4699  -0.5100   3.1887   15.482   5.8430   12.364   5.6649 3.118081 8.138266 
1 1 1   31   22   20 o   16.155   4.2592   3.1959   1.3631   1.9077   2.8969   4.3407   2.5743   14.293   5.9977   18.016   6.0489 -3.722662 8.518304 
1 1 1   31   22   21 o   38.892   4.1649   18.846   2.0311   22.914   5.5204   16.478   3.2133   39.974   7.1645   37.811   4.2492 2.162926 8.329823 
1 1 1   31   23    0 o   12.527   3.7075   0.6215   1.0720   0.5499   2.5682   0.6728   1.8401   13.241   5.6058   11.813   4.8536 1.427534 7.415048 
1 1 1   31   23    1 o   24.996   2.8116   6.6616   0.9631   7.5755   1.9261   5.7477   1.9261   26.999   3.5670   22.992   4.3470 4.006922 5.623172 
1 1 1   31   23    2 o   28.247   2.8308   8.4122   1.0891   8.1592   2.5436   8.6016   1.9046   27.657   4.5985   28.837   3.3025 -1.179813 5.661515 
1 1 1   31   23    3 o   60.526   1.7715   37.448   1.5062   36.222   3.1857   38.547   2.8570   59.499   2.6771   61.553   2.3207 -2.053791 3.542965 
1 1 1   31   23    4 o   26.139   3.4866   7.5162   1.2273   7.3021   2.8017   7.6831   2.1842   25.284   5.6796   26.994   4.0457 -1.710129 6.973249 
1 1 1   31   23    5 o   13.681   3.8565   1.3539   1.0957   1.4039   2.6143   1.3179   1.8862   14.393   5.8293   12.969   5.0506 1.423927 7.712899 
1 1 1   31   23    6 o   22.830   3.1650   5.6192   0.9989   7.0932   2.2026   4.3960   1.8278   25.812   4.2667   19.848   4.6760 5.963310 6.330045 
1 1 1   31   23    7 o   33.760   2.3815   11.915   1.0609   11.686   2.6634   12.067   1.7633   33.203   4.0108   34.318   2.5691 -1.114342 4.763080 
1 1 1   31   23    8 o   71.925   1.7697   52.810   1.7879   56.211   3.8984   49.929   3.3024   73.960   2.6354   69.890   2.3626 4.070786 3.539398 
1 1 1   31   23    9 o   23.080   3.0761   5.8346   0.9566   6.7707   2.1596   5.0903   1.7172   24.661   4.5495   21.500   4.1414 3.160702 6.152151 
1 1 1   31   23   10 o   52.148   2.1155   28.105   1.5217   29.577   3.5389   26.994   2.6696   53.102   3.3322   51.194   2.6073 1.907127 4.231042 
1 1 1   31   23   11 o   33.551   2.7078   12.054   1.2742   10.009   2.4668   14.239   2.6358   30.475   4.0473   36.626   3.5982 -6.151789 5.415508 
1 1 1   31   23   12 o   38.612   2.3787   15.855   1.2201   14.887   2.9706   16.530   2.0705   37.199   3.9929   40.026   2.5865 -2.827095 4.757463 
1 1 1   31   23   13 o   15.812   3.8739   2.6972   1.0920   3.8062   2.2057   1.6097   2.1627   17.955   5.5684   13.669   5.3870 4.286000 7.747751 
1 1 1   31   23   14 o   16.334   4.3262   2.9714   1.3504   2.7894   2.9276   3.1273   2.5068   16.184   6.2943   16.484   5.9368 -0.3007832 8.652391 
1 1 1   31   23   15 o   35.011   2.3843   13.091   1.1804   12.884   2.3624   13.299   2.3593   34.714   3.4026   35.309   3.3409 -0.5953560 4.768613 
1 1 1   31   23   16 o   41.204   2.6079   18.415   1.5139   19.102   3.2164   17.805   2.8600   41.782   3.8490   40.626   3.5199 1.155453 5.215813 
1 1 1   31   23   17 o   18.106   4.1588   4.2214   1.2136   4.1656   2.2211   4.2885   2.6757   18.121   5.5813   18.091   6.1668 0.2980042E-01 8.317502 
1 1 1   31   23   18 o   23.891   4.0072   7.1372   1.3023   7.2837   3.1119   7.0318   2.2395   23.356   6.4522   24.425   4.7541 -1.068377 8.014491 
1 1 1   31   23   19 o   25.575   3.6022   7.7956   1.1684   8.7183   3.1549   7.2530   1.8555   25.502   6.2304   25.647   3.6173 -0.1453171 7.204321 
1 1 1   31   23   20 o   35.033   4.5155   16.525   1.8530   14.887   5.1517   17.446   2.8938   30.374   8.2626   39.692   3.6453 -9.317602 9.031040 
1 1 1   31   23   21 f   17.091   4.8454   4.1061   1.7191   4.3499   4.9213   3.9752   2.6419   17.228   7.5333   16.954   6.0958 0.2747707 9.690711 
1 1 1   31   24    0 o   43.992   2.1864   19.771   1.3487   23.694   2.9798   16.527   2.4637   47.937   3.1081   40.048   3.0760 7.888519 4.372875 
1 1 1   31   24    1 o   14.828   3.7192   2.1549   0.9729   1.6558   2.3777   2.5006   1.6466   14.425   5.6597   15.232   4.8269 -0.8070707 7.438462 
1 1 1   31   24    2 o   37.985   2.2854   14.603   1.1867   17.274   2.9184   12.773   1.9999   40.699   3.5854   35.270   2.8351 5.428474 4.570805 
1 1 1   31   24    3 o   17.696   3.4923   3.5017   0.9533   2.1873   2.0582   4.6356   1.7756   14.898   5.3781   20.494   4.4564 -5.596281 6.984544 
1 1 1   31   24    4 o   19.321   3.9346   4.2021   1.0973   4.5251   2.7249   3.9844   1.8371   19.793   6.1994   18.849   4.8468 0.9445152 7.869177 
1 1 1   31   24    5 o   28.860   3.0448   9.1722   1.1589   7.4189   2.5221   10.663   2.1443   25.711   5.0857   32.009   3.3495 -6.298336 6.089622 
1 1 1   31   24    6 o   17.484   3.8878   3.4143   1.1014   2.4545   2.2579   4.3284   2.1504   15.541   5.6307   19.426   5.3622 -3.885404 7.775521 
1 1 1   31   24    7 o   65.256   1.8951   43.316   1.7305   51.213   3.8984   37.011   3.1119   70.484   2.7654   60.029   2.5920 10.45541 3.790281 
1 1 1   31   24    8 o   13.533   3.6121   1.3329   1.0092  -0.1751   1.9016   3.0382   2.1504   10.564   4.6504   16.502   5.5284 -5.938220 7.224242 
1 1 1   31   24    9 o   19.482   4.0257   4.4346   1.1804   5.4405   2.5436   3.5635   2.2026   21.390   5.8002   17.574   5.5841 3.815645 8.051318 
1 1 1   31   24   10 o   29.548   3.5263   9.9946   1.3662   8.8842   3.1519   10.844   2.4115   27.228   5.9519   31.869   3.7835 -4.640816 7.052650 
1 1 1   31   24   11 o   15.505   3.9744   2.5626   1.1225   2.5743   2.1412   2.5498   2.3593   15.439   5.4941   15.572   5.7444 -0.1326551 7.948806 
1 1 1   31   24   12 f   17.618   4.2424   3.6100   1.2713   3.1795   2.7955   3.9690   2.3316   16.943   6.2524   18.294   5.7357 -1.350584 8.484720 
1 1 1   31   24   13 o   16.250   3.7732   2.8907   1.0898   4.6111   2.1719   1.1581   2.1873   19.608   5.3787   12.891   5.2932 6.717467 7.546391 
1 1 1   31   24   14 o   11.935   3.9067  -1.0699   1.4857  -1.5729   2.5559  -0.3717   3.5482   10.503   4.9125   13.367   6.0757 -2.864139 7.813304 
1 1 1   31   24   15 o   17.477   4.0365   3.7171   1.1310   3.5850   1.9692   3.8953   2.6573   17.247   5.2439   17.707   6.1381 -0.4593315 8.073051 
1 1 1   31   24   16 o   44.256   2.3088   21.050   1.4078   20.988   3.2164   21.098   2.5037   43.790   3.6725   44.722   2.7992 -0.9319115 4.617673 
1 1 1   31   24   17 o   13.776   4.3364   0.1688   1.7614   1.8309   2.9307  -2.3347   4.4145   14.512   6.0578   13.039   6.2064 1.473904 8.672746 
1 1 1   31   24   18 o   18.239   3.9332   4.0972   1.2664   1.3885   2.5436   6.7830   2.5221   13.325   5.6070   23.153   5.5173 -9.827995 7.866356 
1 1 1   31   24   19 o   13.820   4.3455   0.3406   1.8147   2.4852   3.2010  -2.4668   4.1902   15.242   6.3447   12.398   5.9395 2.843603 8.690905 
1 1 1   31   24   20 o   21.281   5.5341   6.8851   1.9277   12.961   5.8491   3.8984   2.8754   25.640   9.0850   16.923   6.3219 8.716446 11.06811 
1 1 1   31   25    0 o   32.668   2.4983   11.060   1.0855   11.459   2.7341   10.798   1.8002   32.898   4.1554   32.438   2.7748 0.4595871 4.996687 
1 1 1   31   25    1 o   36.997   2.0850   14.109   1.0818   16.881   2.2579   11.560   2.0767   40.547   2.7843   33.448   3.1043 7.098976 4.170055 
1 1 1   31   25    2 o   35.699   2.5261   13.219   1.2624   14.595   2.8201   12.104   2.2856   37.276   3.7827   34.123   3.3490 3.152843 5.052242 
1 1 1   31   25    3 f   40.295   2.1369   16.966   1.1596   15.590   2.7310   17.980   2.0152   38.621   3.5356   41.968   2.4009 -3.346909 4.273772 
1 1 1   31   25    4 o   19.215   4.1177   4.1765   1.2490   5.7784   2.6542   2.7525   2.3593   22.228   5.8791   16.201   5.7670 6.026728 8.235416 
1 1 1   31   25    5 o   26.823   3.3423   7.7961   1.2283   9.5078   2.8170   6.4727   2.1780   29.546   4.7672   24.101   4.6859 5.445076 6.684598 
1 1 1   31   25    6 o   59.016   1.8004   35.608   1.4831   37.451   3.3178   34.118   2.6819   60.261   2.7528   57.771   2.3211 2.490223 3.600752 
1 1 1   31   25    7 o   35.902   2.6389   13.562   1.3155   14.607   3.0136   12.752   2.3347   36.923   4.0810   34.881   3.3467 2.041550 5.277743 
1 1 1   31   25    8 o   63.261   1.8161   40.819   1.6023   45.309   3.6434   37.294   2.8600   66.204   2.7516   60.318   2.3708 5.886044 3.632105 
1 1 1   31   25    9 f   41.598   2.2669   17.957   1.2948   19.615   3.0812   16.755   2.2333   42.995   3.5832   40.201   2.7777 2.793610 4.533767 
1 1 1   31   25   10 o   18.143   3.7553   3.7139   1.0993   5.8491   2.3316   1.8094   2.0797   22.355   5.2907   13.930   5.3309 8.425641 7.510652 
1 1 1   31   25   11 o   38.262   2.4403   15.264   1.2898   17.384   3.0474   13.707   2.2364   40.326   3.7785   36.198   3.0892 4.128342 4.880577 
1 1 1   31   25   12 o   22.906   3.8925   6.2361   1.2450   7.8950   2.7525   4.8660   2.2733   25.714   5.5116   20.099   5.4982 5.614727 7.785069 
1 1 1   31   25   13 o   11.897   3.8110  -0.5948   1.3903  -1.2749   2.7249   0.1137   2.8385   11.136   5.1554   12.659   5.6139 -1.522839 7.621949 
1 1 1   31   25   14 o   23.321   3.3711   6.6686   1.3029   0.6267   2.6849   12.365   2.5313   12.901   5.6025   33.742   3.7510 -20.84049 6.742293 
1 1 1   31   25   15 o   45.068   2.5203   21.914   1.5902   23.903   3.5389   20.291   2.8877   46.681   3.7906   43.456   3.3225 3.224892 5.040593 
1 1 1   31   25   16 o   32.043   2.5113   11.210   1.1198   10.844   2.4515   11.517   2.0613   31.275   3.9191   32.811   3.1412 -1.535564 5.022625 
1 1 1   31   25   17 o   28.418   3.5597   9.6742   1.3685   8.9088   2.9706   10.328   2.5375   26.548   5.7568   30.289   4.1888 -3.740919 7.119426 
1 1 1   31   25   18 o   12.207   3.8356   0.2508   1.3374   0.9830   2.3316  -0.7342   3.1365   12.433   5.3054   11.981   5.5409 0.4518995 7.671299 
1 1 1   31   25   19 o   20.030   4.5596   5.5976   1.7139   2.0582   5.2408   7.3175   2.5467   16.066   7.3243   23.993   5.4327 -7.926359 9.119149 
1 1 1   31   26    0 o   36.275   2.5354   14.109   1.2189   11.849   2.8570   15.790   2.1258   33.332   4.2857   39.219   2.7102 -5.887054 5.070707 
1 1 1   31   26    1 o   34.446   2.1464   12.213   1.0397   14.291   2.2303   10.399   1.9476   37.191   2.9984   31.700   3.0720 5.491680 4.292725 
1 1 1   31   26    2 o   45.535   2.0451   21.097   1.2696   23.359   3.0935   19.523   2.1535   47.385   3.2642   43.684   2.4648 3.700253 4.090293 
1 1 1   31   26    3 o   28.322   2.9458   8.6491   1.0627   8.6845   2.7034   8.6262   1.7510   27.791   5.0502   28.854   3.0343 -1.063280 5.891616 
1 1 1   31   26    4 o   19.078   3.8236   4.1903   1.0620   3.8339   2.6634   4.4267   1.7664   18.283   6.1526   19.873   4.5415 -1.589888 7.647261 
1 1 1   31   26    5 o   26.724   3.3886   8.2953   1.1826   5.6433   2.6051   10.500   2.1658   21.819   5.8489   31.628   3.4238 -9.809053 6.777282 
1 1 1   31   26    6 o   17.498   3.6443   3.4907   0.9553   3.8308   2.0890   3.2041   1.7603   18.198   5.3738   16.799   4.9241 1.398777 7.288626 
1 1 1   31   26    7 o   79.212   1.9507   64.180   2.0748   69.077   5.1917   60.921   3.4560   81.248   3.1950   77.177   2.2390 4.071098 3.901397 
1 1 1   31   26    8 o   39.288   2.3178   15.969   1.2659   19.074   2.9491   13.634   2.2180   42.462   3.4727   36.115   3.0707 6.346611 4.635615 
1 1 1   31   26    9 o   18.695   4.1690   4.1264   1.2220   3.8277   3.0013   4.3315   2.0613   18.142   6.4999   19.247   5.2224 -1.105011 8.337972 
1 1 1   31   26   10 o   17.821   3.7182   3.6639   1.0725   2.0552   2.2395   5.1425   2.0582   14.552   5.5427   21.090   4.9577 -6.538758 7.436357 
1 1 1   31   26   11 o   34.321   2.6131   12.484   1.1124   13.213   3.1580   12.088   1.7172   34.451   4.5833   34.192   2.5112 0.2589760 5.226197 
1 1 1   31   26   12 o   30.138   2.6680   9.8547   1.1099   9.6461   2.5037   10.021   1.9937   29.549   4.2364   30.726   3.2443 -1.176811 5.336008 
1 1 1   31   26   13 o   13.530   4.2999  -0.0606   1.7382   0.8847   3.2963  -1.1151   3.6772   14.110   6.1676   12.950   5.9930 1.159896 8.599791 
1 1 1   31   26   14 o   9.4186   3.1871  -2.1455   1.1352  -1.6312   1.8616  -2.9491   2.9092   8.6389   4.0757   10.198   4.9009 -1.559506 6.374202 
1 1 1   31   26   15 o   22.288   4.0523   6.3514   1.2770   6.2239   2.8600   6.4543   2.3071   21.590   6.2600   22.986   5.1474 -1.396473 8.104542 
1 1 1   31   26   16 o   19.365   4.2247   4.8586   1.2853   5.4067   2.4760   4.2670   2.6726   20.575   5.7799   18.155   6.1633 2.419147 8.449432 
1 1 1   31   26   17 o   14.612   4.2359   2.1837   1.3959   1.8924   3.1119   2.4207   2.5313   14.497   6.1559   14.727   5.8204 -0.2293854 8.471873 
1 1 1   31   26   18 o   17.280   4.4149   3.7529   1.3236   6.2024   3.4191   2.2057   2.1596   20.496   6.9711   14.064   5.4192 6.432124 8.829704 
1 1 1   31   26   19 o   15.284   4.7729   2.3766   1.7607   3.5666   5.6003   1.8309   2.5682   16.897   7.6674   13.671   5.6863 3.225883 9.545817 
1 1 1   31   27    0 o   23.354   3.4406   6.0538   1.0290   6.0672   2.7433   6.0457   1.6466   22.670   5.9683   24.039   3.4248 -1.369301 6.881110 
1 1 1   31   27    1 o   26.429   2.9892   7.2724   1.0410   11.778   2.6081   4.2793   1.7326   33.306   3.9154   19.553   4.5179 13.75303 5.978475 
1 1 1   31   27    2 o   15.947   3.8854   2.6050   1.0652   4.1380   2.4791   1.4500   1.8678   18.832   5.9162   13.062   5.0384 5.769992 7.770871 
1 1 1   31   27    3 f   70.275   1.7676   50.776   1.7521   47.939   3.5635   53.520   3.4468   68.258   2.6103   72.291   2.3839 -4.033165 3.535107 
1 1 1   31   27    4 o   36.275   2.3209   13.740   1.1876   14.644   2.5129   12.930   2.2518   37.364   3.3628   35.186   3.1998 2.177025 4.641845 
1 1 1   31   27    5 o   11.462   3.5050   0.1799   1.0130  -0.5499   2.6020   0.6451   1.6589   11.772   5.2899   11.152   4.5996 0.6194925 7.009924 
1 1 1   31   27    6 o   49.824   1.8954   25.380   1.3126   28.416   3.0290   23.058   2.3163   52.288   2.8964   47.360   2.4454 4.928291 3.790711 
1 1 1   31   27    7 o   27.780   3.4228   8.8127   1.2306   7.9165   2.9460   9.4556   2.1135   25.699   5.8598   29.862   3.5389 -4.162680 6.845512 
1 1 1   31   27    8 o   60.387   1.8711   37.584   1.5660   38.471   3.5604   36.889   2.7955   60.804   2.9278   59.970   2.3308 0.8339005 3.742243 
1 1 1   31   27    9 o   40.414   2.5080   16.708   1.3587   21.175   3.5543   13.944   2.1995   44.294   4.0122   36.535   3.0102 7.758812 5.015900 
1 1 1   31   27   10 o   14.831   3.7744   2.3674   1.0111   2.7986   2.1320   1.9784   1.9231   15.723   5.4934   13.939   5.1774 1.784161 7.548714 
1 1 1   31   27   11 o   49.753   2.0347   25.726   1.4010   27.924   3.2532   24.063   2.4607   51.361   3.1670   48.145   2.5555 3.216263 4.069494 
1 1 1   31   27   12 o   14.005   3.6635   1.8146   1.0167   0.3932   1.9139   3.4253   2.1688   11.137   4.7813   16.872   5.5521 -5.734774 7.327089 
1 1 1   31   27   13 o   11.623   3.5891  -0.1820   1.1936  -2.0367   2.6143   1.3763   2.1965   10.196   4.8167   13.049   5.3222 -2.852532 7.178198 
1 1 1   31   27   14 o   9.9048   3.2556  -1.0629   1.0745  -0.9277   1.8893  -1.2411   2.4914   9.3400   4.3121   10.470   4.8787 -1.129735 6.511199 
1 1 1   31   27   15 o   22.984   4.1282   6.7045   1.3434   7.4158   2.8355   6.0641   2.5528   24.106   5.9171   21.862   5.7581 2.244003 8.256375 
1 1 1   31   27   16 o   14.867   3.6344   2.5700   0.9740   1.5636   2.3470   3.2840   1.6650   13.301   5.4759   16.434   4.7800 -3.133271 7.268736 
1 1 1   31   27   17 o   21.582   4.0853   5.8674   1.2780   9.3419   3.1242   3.4621   2.1627   26.674   6.0017   16.489   5.5442 10.18442 8.170603 
1 1 1   31   27   18 o   14.328   4.5233   1.4618   1.6875   1.6589   5.0872   1.3640   2.5252   15.581   7.1456   13.074   5.5482 2.506247 9.046688 
1 1 1   31   28    0 o   13.531   3.4533   1.7328   0.8563   0.9861   2.1658   2.2211   1.4162   12.810   5.2647   14.252   4.4704 -1.442286 6.906606 
1 1 1   31   28    1 o   45.697   2.2817   21.614   1.4371   23.473   3.3792   20.238   2.5006   47.162   3.5825   44.232   2.8267 2.930374 4.563414 
1 1 1   31   28    2 o   47.804   1.9439   23.486   1.2820   24.591   2.9768   22.650   2.2518   48.603   3.0623   47.006   2.3952 1.597076 3.887804 
1 1 1   31   28    3 o   25.155   3.4532   7.0978   1.1490   7.1393   2.7894   7.0687   1.9538   24.541   5.7731   25.770   3.7909 -1.228094 6.906465 
1 1 1   31   28    4 o   14.900   3.8215   2.1734   1.0901   0.9708   2.4515   3.1365   1.9630   13.234   5.5333   16.566   5.2724 -3.331897 7.643024 
1 1 1   31   28    5 o   13.015   4.0902  -0.8415   1.6144   1.4162   2.8324  -3.8339   3.7540   14.406   5.9806   11.624   5.5814 2.781821 8.180463 
1 1 1   31   28    6 o   15.969   3.6517   2.6383   1.0467   0.7127   2.0797   4.5896   2.1074   12.141   5.0876   19.797   5.2398 -7.656166 7.303332 
1 1 1   31   28    7 o   35.460   2.6707   12.947   1.2626   16.159   3.3300   10.985   2.0337   38.525   4.3219   32.395   3.1389 6.130066 5.341495 
1 1 1   31   28    8 o   21.100   3.4517   4.9639   1.1087   8.6385   2.4975   2.0306   1.9937   28.013   4.4578   14.187   5.2712 13.82656 6.903416 
1 1 1   31   28    9 o   33.470   3.4594   13.249   1.4333   10.104   3.3976   15.544   2.4791   28.609   6.1166   38.332   3.2337 -9.723171 6.918779 
1 1 1   31   28   10 o   18.731   3.8832   4.1708   1.1065   5.8614   2.4914   2.8201   1.9907   21.840   5.6590   15.623   5.3191 6.216660 7.766460 
1 1 1   31   28   11 o   13.053   3.7153   1.2982   1.0723   0.3963   2.5405   1.9569   1.8555   12.394   5.4161   13.712   5.0871 -1.317799 7.430556 
1 1 1   31   28   12 o   14.890   3.8304   2.1226   1.1181   4.3807   2.4699   0.2550   2.0429   18.604   5.9134   11.176   4.8704 7.428705 7.660836 
1 1 1   31   28   13 o   20.019   4.3384   5.2791   1.3290   5.4927   3.0904   5.1179   2.3316   19.977   6.6275   20.060   5.6002 -0.8310699E-01 8.676764 
1 1 1   31   28   14 o   22.970   3.5413   6.5182   1.1885   3.4406   2.4207   9.4863   2.3347   16.688   5.8514   29.252   3.9907 -12.56440 7.082687 
1 1 1   31   28   15 o   30.224   3.1325   9.8368   1.1610   13.071   3.5574   8.2698   1.7234   32.682   5.4423   27.765   3.1035 4.917553 6.265049 
1 1 1   31   28   16 o   38.626   2.7792   16.655   1.4783   17.464   3.4283   16.042   2.5989   38.905   4.4060   38.346   3.3888 0.5593948 5.558475 
1 1 1   31   28   17 o   28.121   4.7115   10.614   1.6436   12.758   5.0657   9.5846   2.4330   27.330   8.4314   28.912   4.2077 -1.581951 9.422959 
1 1 1   31   29    0 o   38.114   2.0371   15.223   1.0771   13.382   2.2979   16.847   2.0275   35.754   3.2134   40.474   2.5047 -4.719650 4.074287 
1 1 1   31   29    1 o   26.040   3.1041   7.4539   1.0507   7.5725   2.5866   7.3728   1.7695   25.603   5.2322   26.477   3.3416 -0.8735008 6.208222 
1 1 1   31   29    2 o   11.516   3.6066  -0.1557   1.1349  -0.5100   2.0091   0.3041   2.6081   10.365   4.6534   12.666   5.5114 -2.300660 7.213132 
1 1 1   31   29    3 o   59.065   1.8438   36.424   1.4578   33.764   3.4898   38.332   2.5037   56.829   3.0704   61.300   2.0422 -4.470303 3.687524 
1 1 1   31   29    4 o   13.378   3.9883   0.1290   1.4272   2.2917   2.4515  -2.8846   3.4161   15.209   5.7972   11.546   5.4788 3.662369 7.976522 
1 1 1   31   29    5 o   24.013   3.7878   6.1882   1.1415   9.6614   3.3577   4.3991   1.7295   28.306   6.1051   19.720   4.4852 8.585573 7.575583 
1 1 1   31   29    6 o   31.218   2.5854   10.291   1.1255   11.440   2.5590   9.3880   2.0091   32.614   3.9231   29.821   3.3686 2.793215 5.170896 
1 1 1   31   29    7 o   25.528   3.3737   7.3253   1.1154   7.7629   2.8324   7.0410   1.8401   25.380   5.7173   25.676   3.5834 -0.2965527 6.747459 
1 1 1   31   29    8 o   20.600   3.8848   5.1015   1.1543   6.3007   2.5129   4.0827   2.1350   22.791   5.5557   18.410   5.4316 4.380869 7.769637 
1 1 1   31   29    9 o   15.324   3.9475   2.5071   1.1524   1.4008   2.7310   3.3147   1.9937   13.961   5.8390   16.687   5.3138 -2.725876 7.894946 
1 1 1   31   29   10 o   17.765   3.8502   3.7952   1.0811   4.9859   2.2733   2.7156   2.0613   20.159   5.4909   15.372   5.3986 4.787374 7.700319 
1 1 1   31   29   11 o   38.302   2.7432   15.924   1.4429   17.630   3.4345   14.687   2.4883   39.624   4.3338   36.979   3.3645 2.645340 5.486498 
1 1 1   31   29   12 o   12.161   3.6753   0.1659   1.2279   2.0951   2.2671  -2.1135   2.6788   14.136   5.5306   10.186   4.8421 3.949942 7.350681 
1 1 1   31   29   13 o   41.005   2.7055   18.443   1.4630   18.647   3.6833   18.309   2.4269   40.412   4.5572   41.598   2.9171 -1.185966 5.410900 
1 1 1   31   29   14 o   12.313   4.0270  -0.7752   1.6081   0.1782   2.5989  -2.3224   4.2179   11.998   5.3417   12.628   6.0277 -0.6300726 8.053991 
1 1 1   31   29   15 o   35.441   2.7135   13.655   1.3116   16.822   3.2625   11.526   2.1934   38.364   4.2520   32.519   3.3725 5.844749 5.427076 
1 1 1   31   29   16 o   21.966   4.1335   6.1358   1.3020   9.6491   3.2102   3.7386   2.1903   26.934   6.1002   16.999   5.5795 9.934795 8.266982 
1 1 1   31   29   17 o   14.175   4.5190   1.4537   1.6658   3.3024   4.9183   0.5069   2.5190   16.407   7.3253   11.944   5.2938 4.463012 9.037918 
1 1 1   31   30    0 o   17.693   3.8107   3.4311   0.9552   5.0104   2.6911   2.5620   1.4807   20.284   6.1229   15.103   4.5383 5.180794 7.621443 
1 1 1   31   30    1 o   14.155   4.0867   1.2572   1.3355   2.6573   2.7402  -0.0737   2.6051   16.079   6.1292   12.232   5.4071 3.847841 8.173335 
1 1 1   31   30    2 o   13.472   3.6545   1.2571   1.0666  -0.7588   2.7064   2.5682   1.7603   11.744   5.3295   15.200   5.0018 -3.456024 7.309034 
1 1 1   31   30    3 o   14.135   3.9757   1.6653   1.1689   1.5421   2.7894   1.7541   2.0122   14.527   5.9733   13.744   5.2483 0.7830172 7.951427 
1 1 1   31   30    4 o   32.252   2.5085   10.955   1.1263   11.990   2.5682   10.147   2.0060   33.436   3.8404   31.069   3.2284 2.367813 5.017084 
1 1 1   31   30    5 o   21.483   3.9876   5.4188   1.1423   6.1317   3.1826   5.0196   1.7818   21.902   6.6681   21.065   4.3751 0.8370457 7.975295 
1 1 1   31   30    6 o   31.234   2.6298   10.527   1.1311   10.285   2.5682   10.718   2.0214   30.608   4.1952   31.860   3.1723 -1.251547 5.259607 
1 1 1   31   30    7 f   14.328   3.6440   1.6558   1.1103  -1.2902   2.9460   3.4376   1.7818   11.579   5.3606   17.077   4.9376 -5.497792 7.288092 
1 1 1   31   30    8 o   23.271   3.4406   6.2777   1.0887   7.5540   2.4207   5.2347   1.9784   25.405   4.9405   21.138   4.7897 4.267843 6.881156 
1 1 1   31   30    9 o   13.064   4.1857  -0.2165   1.6278   0.2765   2.7464  -0.9339   3.9967   12.603   5.5640   13.525   6.2547 -0.9222975 8.371336 
1 1 1   31   30   10 o   20.222   3.8633   5.0640   1.1196   5.1947   2.5436   4.9613   1.9999   20.133   5.9249   20.311   4.9593 -0.1781597 7.726574 
1 1 1   31   30   11 o   15.966   3.9726   2.9536   1.2083   1.2810   2.7187   4.2916   2.1750   13.489   5.7416   18.443   5.4919 -4.954342 7.945258 
1 1 1   31   30   12 o   12.896   3.8955   0.6842   1.3114   2.0060   2.5283  -0.7404   2.7249   14.342   5.7639   11.449   5.2419 2.893270 7.791059 
1 1 1   31   30   13 o   12.044   4.0111  -1.3027   1.6383  -1.8371   2.7095  -0.4854   4.1441   10.420   4.9162   13.668   6.3393 -3.248361 8.022218 
1 1 1   31   30   14 o   29.548   3.2338   10.245   1.2845   9.9871   2.8692   10.454   2.3255   28.460   5.2370   30.636   3.7954 -2.175976 6.467694 
1 1 1   31   30   15 o   46.647   2.5354   23.032   1.5682   29.703   4.2056   19.065   2.5006   51.107   4.1145   42.187   2.9637 8.919369 5.070766 
1 1 1   31   30   16 o   19.006   5.0826   5.5338   1.8011   6.3160   5.1886   5.1179   2.7587   19.029   8.0077   18.984   6.2617 0.4447174E-01 10.16524 
1 1 1   31   31    0 o   24.212   3.4074   6.4415   1.0799   7.6155   2.7863   5.6986   1.7633   25.348   5.6431   23.076   3.8206 2.271748 6.814826 
1 1 1   31   31    1 o   26.422   3.1038   8.0260   1.0039   6.4727   2.5498   9.0347   1.6558   23.351   5.5366   29.492   2.8072 -6.141069 6.207549 
1 1 1   31   31    2 o   17.625   3.7164   3.5580   1.1193   1.1581   2.8723   5.0903   1.8340   14.064   5.9401   21.186   4.4677 -7.122019 7.432734 
1 1 1   31   31    3 o   22.206   3.5648   5.6842   1.0769   6.7645   2.4883   4.8599   1.8985   23.894   5.3423   20.518   4.7214 3.375828 7.129645 
1 1 1   31   31    4 o   17.570   4.0053   3.6856   1.1232   3.5973   2.6419   3.7509   1.9538   17.360   6.1103   17.781   5.1800 -0.4213982 8.010526 
1 1 1   31   31    5 o   19.919   3.6904   4.7605   1.0416   4.5466   2.4269   4.9213   1.8248   19.179   5.8196   20.659   4.5396 -1.480461 7.380759 
1 1 1   31   31    6 o   30.898   2.7569   9.8009   1.1167   13.707   3.1212   7.6247   1.7388   35.011   4.4574   26.786   3.2457 8.225067 5.513857 
1 1 1   31   31    7 o   24.261   3.6025   7.2216   1.1292   5.5296   2.9153   8.2913   1.8432   20.640   6.4020   27.881   3.3054 -7.241518 7.204952 
1 1 1   31   31    8 o   19.459   4.2323   4.5134   1.1690   6.6662   3.3239   3.3454   1.8033   22.180   6.8271   16.739   5.0040 5.440310 8.464565 
1 1 1   31   31    9 o   37.924   2.5937   15.258   1.3299   18.837   3.3853   12.942   2.1903   41.048   4.1236   34.800   3.1471 6.248646 5.187301 
1 1 1   31   31   10 f   22.070   3.7823   5.9496   1.1348   6.8106   2.7433   5.3422   1.9354   22.945   5.9349   21.194   4.6904 1.750174 7.564627 
1 1 1   31   31   11 o   24.660   3.7907   7.4798   1.2831   6.5679   2.9307   8.1899   2.2825   22.299   6.2959   27.020   4.2236 -4.721817 7.581408 
1 1 1   31   31   12 o   20.424   3.8843   5.3365   1.1538   4.7555   2.5190   5.8276   2.1289   18.983   5.9636   21.864   4.9785 -2.880501 7.768531 
1 1 1   31   31   13 o   35.736   2.7862   14.078   1.3537   16.171   3.3331   12.647   2.2794   37.384   4.4580   34.089   3.3434 3.294640 5.572413 
1 1 1   31   31   14 o   25.825   3.7518   8.3307   1.3208   8.5186   2.7955   8.1623   2.5037   25.834   5.5695   25.817   5.0284 0.1720238E-01 7.503578 
1 1 1   31   31   15 o   18.430   4.8364   4.9028   1.7241   3.9229   5.2715   5.3791   2.5620   17.083   7.6067   19.777   5.9752 -2.693539 9.672863 
1 1 1   31   32    0 o   15.165   4.3481   1.6547   1.5379   3.0935   2.5559  -0.5192   3.8615   16.483   5.9889   13.846   6.3054 2.636899 8.696271 
1 1 1   31   32    1 o   16.300   3.7616   3.0386   1.0156   2.1105   2.6665   3.6096   1.6404   14.947   5.9528   17.654   4.6003 -2.706425 7.523205 
1 1 1   31   32    2 o   28.479   2.9129   8.7552   1.1299   9.9287   2.7648   7.9442   1.9108   29.718   4.6517   27.240   3.5073 2.478224 5.825708 
1 1 1   31   32    3 o   37.371   2.3299   14.843   1.1835   14.905   2.8078   14.798   2.0459   37.080   3.7862   37.662   2.7162 -0.5817337 4.659717 
1 1 1   31   32    4 o   19.314   3.7120   4.5826   1.0868   3.0536   2.6051   5.6771   1.8647   16.294   6.0311   22.334   4.3292 -6.040024 7.423977 
1 1 1   31   32    5 o   20.500   3.5436   4.9876   0.9824   4.4790   2.6696   5.2838   1.5544   18.827   6.1597   22.173   3.5052 -3.346142 7.087241 
1 1 1   31   32    6 o   25.656   3.1673   6.9520   1.0567   11.075   2.9399   4.6387   1.6497   31.174   4.7153   20.139   4.2301 11.03513 6.334669 
1 1 1   31   32    7 o   13.929   3.5762   1.9465   0.9817   0.5714   2.2395   3.0198   1.7480   11.948   5.1515   15.910   4.9617 -3.962149 7.152411 
1 1 1   31   32    8 o   19.463   3.9962   4.7146   1.0912   5.1487   3.1549   4.4851   1.6681   19.352   6.6901   19.573   4.3725 -0.2212734 7.992303 
1 1 1   31   32    9 o   14.370   3.8138   2.2411   1.0282   2.8846   2.3869   1.7541   1.8063   15.634   5.7758   13.106   4.9820 2.527717 7.627570 
1 1 1   31   32   10 o   24.220   3.8290   7.4638   1.2574   5.6617   3.1519   8.6600   2.0920   20.333   6.6931   28.108   3.7214 -7.774799 7.658097 
1 1 1   31   32   11 o   15.061   3.7923   2.0843   1.2467  -1.1950   2.9153   4.5343   2.1780   11.272   5.2623   18.850   5.4620 -7.577769 7.584552 
1 1 1   31   32   12 o   24.469   3.5401   7.3107   1.1824   7.6954   2.4392   6.9489   2.2948   25.084   5.0394   23.854   4.9733 1.229881 7.080214 
1 1 1   31   32   13 o   23.803   3.9728   7.1427   1.2479   8.2391   3.2532   6.4604   2.0244   24.274   6.5494   23.333   4.4988 0.9413967 7.945694 
1 1 1   31   32   14 o   17.704   4.6562   4.3197   1.4748   4.6172   4.7094   4.1841   2.1473   17.588   7.5236   17.820   5.4878 -0.2317715 9.312380 
1 1 1   31   33    0 o   28.961   3.3218   8.8571   0.8964   11.231   3.6434   8.0824   1.1889   29.863   6.2968   28.058   2.1185 1.804331 6.643646 
1 1 1   31   33    1 o   26.200   3.1231   7.5063   1.0252   8.8381   2.8140   6.7430   1.6128   27.194   5.3648   25.207   3.1991 1.987349 6.246265 
1 1 1   31   33    2 o   18.739   3.7292   4.1099   0.9934   5.4436   2.4760   3.2164   1.6589   20.926   5.7441   16.552   4.7573 4.374098 7.458359 
1 1 1   31   33    3 o   13.176   3.7928   1.3626   1.0435   1.0015   2.9768   1.5575   1.6067   13.766   5.9375   12.587   4.7209 1.179735 7.585532 
1 1 1   31   33    4 o   27.878   2.9472   8.1383   1.0971   11.953   2.9553   5.8859   1.7449   32.511   4.5450   23.246   3.7531 9.265341 5.894325 
1 1 1   31   33    5 o   16.386   3.5391   2.7195   0.9600   6.1901   2.4637   0.5038   1.5729   22.311   5.5398   10.461   4.4059 11.84995 7.078236 
1 1 1   31   33    6 o   14.452   4.0434   2.1136   1.1832   3.1519   2.8846   1.3916   2.0060   16.216   6.2600   12.687   5.1195 3.528733 8.086885 
1 1 1   31   33    7 o   21.100   3.7881   5.5246   1.1039   5.5173   2.7187   5.5296   1.8586   20.427   6.1519   21.773   4.4219 -1.346441 7.576239 
1 1 1   31   33    8 o   30.776   3.7160   11.847   1.3264   9.1976   3.5881   13.400   2.1043   25.992   6.8177   35.561   2.9588 -9.568586 7.432029 
1 1 1   31   33    9 o   13.195   3.7386   1.6053   1.0198   2.1596   2.4852   1.2196   1.7295   14.434   5.7473   11.955   4.7828 2.478023 7.477126 
1 1 1   31   33   10 o   14.446   4.1669   2.1331   1.3282   2.6388   2.9798   1.7265   2.3962   15.324   6.2165   13.567   5.5504 1.757020 8.333761 
1 1 1   31   33   11 o   16.313   3.9324   3.0943   1.2655   0.4823   3.0566   4.9398   2.1596   12.915   5.7702   19.712   5.3441 -6.797649 7.864788 
1 1 1   31   33   12 o   18.501   3.9198   4.4288   1.1099   5.3453   2.3562   3.6127   2.0982   20.221   5.6247   16.781   5.4609 3.439878 7.839513 
1 1 1   31   33   13 o   16.645   4.5817   3.2782   1.6849   0.1997   5.6586   4.5834   2.3992   14.941   7.0714   18.350   5.8277 -3.408937 9.163362 
1 1 1   31   34    0 o   22.078   4.0241   6.0577   0.8108   5.0442   4.6264   6.2730   0.9830   19.414   7.7992   24.742   1.9866 -5.327765 8.048212 
1 1 1   31   34    1 o   11.737   3.5387  -0.1431   0.9961  -5.6586   4.4052   1.4684   1.2872   11.541   5.6530   11.933   4.2585 -0.3915672 7.077460 
1 1 1   31   34    2 o   12.030   3.4646   0.9194   0.8997   2.2764   2.2364   0.0061   1.5053   14.552   5.5400   9.5083   4.1619 5.043982 6.929144 
1 1 1   31   34    3 o   18.145   4.0429   4.0724   1.1057   4.6234   2.9307   3.7386   1.7756   18.681   6.4490   17.609   4.8777 1.071609 8.085823 
1 1 1   31   34    4 o   10.902   3.0648  -0.2214   0.8843  -3.0351   1.8371   2.3900   1.7050   7.4599   3.6530   14.344   4.9220 -6.884174 6.129508 
1 1 1   31   34    5 o   11.870   3.9445  -1.7841   1.7007  -0.6636   2.9952  -3.2563   3.9352   11.957   5.4833   11.784   5.6718 0.1732731 7.888984 
1 1 1   31   34    6 o   16.048   3.8751   2.9978   1.0586   4.4329   2.4177   1.8801   1.8831   18.637   5.8399   13.458   5.0953 5.178753 7.750287 
1 1 1   31   34    7 o   11.484   3.4932  -0.9617   1.2344  -5.2838   3.0566   1.9661   2.0705   9.2081   4.5457   13.761   5.3054 -4.552458 6.986468 
1 1 1   31   34    8 o   15.167   3.6820   2.3906   1.1275  -0.3963   3.0259   4.0458   1.7971   12.134   5.5425   18.199   4.8487 -6.064241 7.364028 
1 1 1   31   34    9 o   19.068   3.8828   4.5807   1.0762   5.6801   2.5743   3.7908   1.8493   20.673   5.9213   17.463   5.0242 3.210009 7.765619 
1 1 1   31   34   10 o   12.796   3.4977   1.2283   1.0166  -0.9370   2.5805   2.6358   1.6773   10.811   5.0096   14.781   4.8826 -3.969769 6.995413 
1 1 1   31   34   11 o   12.107   3.6903   0.7626   1.1467   1.5882   2.4852   0.0553   2.1289   13.360   5.5778   10.854   4.8334 2.506519 7.380628 
1 1 1   31   34   12 o   20.673   5.1836   0.0000   0.0000  ?   ?    5.4835   2.1412  ?   ?    20.673   5.1836      ?      ? 
1 1 1   31   35    0 o   11.826   3.8721   0.5184   0.7002   0.8724   4.7831   0.4577   0.8202   15.376   7.0061   8.2753   3.2997 7.100504 7.744251 
1 1 1   31   35    1 o   14.340   3.6603   1.9311   0.7201   4.5005   2.8140   1.0476   0.9677   18.409   6.3227   10.272   3.6897 8.136854 7.320501 
1 1 1   31   35    2 o   16.167   3.6944   2.8172   0.8683   5.3791   2.6173   1.5452   1.2995   20.273   6.0221   12.061   4.2813 8.211840 7.388876 
1 1 1   31   35    3 o   33.461   2.3575   12.171   1.0363   11.409   2.5651   12.687   1.7388   32.046   4.0022   34.876   2.4927 -2.830181 4.715021 
1 1 1   31   35    4 o   19.916   3.6598   4.8404   0.9217   4.0643   3.2655   5.1456   1.2841   17.777   6.7158   22.056   2.9110 -4.278450 7.319588 
1 1 1   31   35    5 o   20.980   4.0691   5.5143   1.1690   6.0948   3.2532   5.1886   1.8248   20.922   6.7999   21.037   4.4714 -0.1156712 8.138247 
1 1 1   31   35    6 o   13.347   4.1632   0.6834   1.5347   1.4930   2.5498  -0.5407   3.8554   13.464   5.6373   13.230   6.1277 0.2345295 8.326360 
1 1 1   31   35    7 o   16.020   3.8797   3.0715   1.1262   1.5391   3.1457   3.9260   1.7541   14.125   6.0980   17.916   4.7981 -3.791145 7.759328 
1 1 1   31   35    8 o   16.108   3.1454   2.2188   1.0172  -1.7172   1.9016   6.7461   2.1873   8.5680   4.0760   23.649   4.7917 -15.08053 6.290836 
1 1 1   31   35    9 o   19.396   4.1433   4.7645   1.1636   6.9427   3.0781   3.4406   1.8708   22.227   6.5103   16.564   5.1266 5.662819 8.286550 
1 1 1   31   35   10 o   15.097   4.3334   2.1705   1.5179   5.0258   3.3300  -0.2212   2.7894   18.468   6.8223   11.726   5.3449 6.742433 8.666703 
1 1 1   31   36    0 o   22.695   3.4608   5.7441   0.6573   6.7215   3.2133   5.4927   0.8264   22.204   6.6883   23.187   1.7820 -0.9833298 6.921619 
1 1 1   31   36    1 o   17.087   4.2538   2.7369   0.7215   6.3467   4.5588   2.0582   0.8571   20.548   7.8843   13.626   3.1967 6.921476 8.507692 
1 1 1   31   36    2 o   17.814   3.7774   3.6188   0.7981   2.8754   4.1871   3.7939   0.9861   16.597   7.0967   19.031   2.5908 -2.434372 7.554818 
1 1 1   31   36    3 o   13.706   3.5328   2.0214   0.8461   2.9030   2.1658   1.4561   1.3885   15.492   5.5243   11.920   4.4049 3.572875 7.065521 
1 1 1   31   36    4 o   22.693   3.5702   5.9357   0.9980   7.6093   3.0106   5.1057   1.4930   23.767   6.2500   21.620   3.4528 2.147041 7.140336 
1 1 1   31   36    5 o   23.929   3.3404   6.8655   1.0365   6.4788   2.5866   7.1240   1.7295   22.296   5.7610   25.562   3.3830 -3.266245 6.680827 
1 1 1   31   36    6 o   15.969   3.9796   3.1521   1.1142   2.7494   2.8539   3.4099   1.8278   15.378   6.1472   16.561   5.0556 -1.182731 7.959139 
1 1 1   31   36    7 f   11.255   3.8400  -2.8269   1.7143  -4.1472   2.9583  -1.0076   4.0765   9.4454   4.6277   13.065   6.1291 -3.619152 7.679953 
1 1 1   31   36    8 o   17.434   3.7908   3.9205   1.0346   3.4806   2.1504   4.3284   1.9937   16.425   5.5284   18.444   5.1882 -2.019180 7.581586 
1 1 1   31   36    9 o   13.194   4.1792   1.0870   1.2998   1.2902   4.7616   1.0107   1.7879   14.930   6.8747   11.459   4.7541 3.470501 8.358406 
1 1 1   31   37    0 o   19.850   5.4971   5.8646   2.4521   8.6815   4.5281   2.5375   5.3483   23.037   8.0100   16.663   7.5307 6.374382 10.99417 
1 1 1   31   37    1 o   12.713   4.2066  -1.1473   1.8520   0.6728   4.0980  -2.6481   3.3792   14.339   6.5207   11.086   5.3163 3.253467 8.413285 
1 1 1   31   37    2 o   25.342   3.5589   6.9332   0.6776   9.4710   3.6403   6.3529   0.8325   25.751   6.9191   24.932   1.6695 0.8189640 7.117707 
1 1 1   31   37    3 o   38.124   3.8143   15.595   0.9697   21.728   5.5849   14.306   1.1735   38.786   7.4660   37.461   1.5663 1.324768 7.628519 
1 1 1   31   37    4 o   19.263   3.4201   4.2651   0.8554   6.1071   2.4269   3.2625   1.3210   21.790   5.5517   16.736   3.9960 5.054903 6.840279 
1 1 1   31   37    5 f   19.629   3.9265   4.9525   1.0876   5.0043   3.0935   4.9244   1.6773   18.773   6.6116   20.484   4.2377 -1.711514 7.853067 
1 1 1   31   37    6 o   13.036   4.3035  -0.3836   1.8552  -0.5775   3.1027  -0.0952   4.6141   11.954   5.5215   14.119   6.6026 -2.165742 8.607035 
1 1 1   31   37    7 o   19.040   3.6792   4.7612   1.0621   3.4867   2.4515   5.7354   1.8739   16.217   5.8679   21.864   4.4399 -5.647240 7.358379 
1 1 1   31   38    0 o   15.567   4.7392   1.8139   2.0289   3.9014   3.3669  -1.3517   5.1057   17.101   6.7272   14.033   6.6773 3.067572 9.478444 
1 1 1   31   38    1 o   31.068   5.0336   14.924   2.3401   19.019   4.0704   9.3850   5.5050   39.614   5.1376   22.522   8.6576 17.09174 10.06721 
1 1 1   31   38    2 o   24.017   5.6085   9.5759   2.3176   7.2376   4.7923   11.766   4.4882   20.664   8.0498   27.370   7.8118 -6.705656 11.21707 
1 1 1   31   38    3 o   16.531   5.1485   3.1287   2.3447   2.8078   4.7094   3.4468   4.6694   16.274   7.2222   16.789   7.3395 -0.5152721 10.29704 
1 1 1   31   38    4 o   15.074   4.5821   2.1059   1.8227   3.6495   3.5267   0.4547   3.7724   16.551   6.7461   13.597   6.2026 2.954311 9.164182 
1 1 1   31   38    5 o   13.857   4.6258  -0.4292   2.3743  -1.0138   4.6479   0.1812   4.8538   13.429   6.3809   14.285   6.6990 -0.8556976 9.251644 
1 1 1   31   39    0 o   14.262   4.4801   1.0888   1.8195   3.6342   3.9936  -1.0414   3.3423   16.616   7.0104   11.909   5.5802 4.707143 8.960124 
1 1 1   31   39    1 o   12.755   4.2832  -1.3703   1.9089   2.0029   4.7493  -3.6372   3.1918   15.462   7.0282   10.047   4.8978 5.415158 8.566465 
1 1 1   31   39    2 o   30.816   4.3869   13.054   1.8833   18.079   3.9752   8.5309   3.5789   38.051   5.2235   23.582   7.0495 14.46865 8.773812 
1 1 1   32    0    0 o   79.418   2.2222   63.464   3.5236   63.464   3.5236   63.464   3.5236   79.418   2.2222   79.418   2.2222 0.000000 0.000000 
1 1 1   32    0    1 o   94.923   2.1497   90.578   4.0765   90.578   4.0765   90.578   4.0765   94.923   2.1497   94.923   2.1497 0.000000 0.000000 
1 1 1   32    0    2 o   11.741   6.6581   1.9569   2.3839   1.9569   2.3839   1.9569   2.3839   11.741   6.6581   11.741   6.6581 0.000000 0.000000 
1 1 1   32    0    3 o   37.417   3.4027   14.484   2.5068   14.484   2.5068   14.484   2.5068   37.417   3.4027   37.417   3.4027 0.000000 0.000000 
1 1 1   32    0    4 o   16.064   7.1023   3.8492   2.3839   3.8492   2.3839   3.8492   2.3839   16.064   7.1023   16.064   7.1023 0.000000 0.000000 
1 1 1   32    0    5 o   20.174   6.9426   5.4467   2.5160   5.4467   2.5160   5.4467   2.5160   20.174   6.9426   20.174   6.9426 0.000000 0.000000 
1 1 1   32    0    6 o   47.773   2.8176   23.243   2.6726   23.243   2.6726   23.243   2.6726   47.773   2.8176   47.773   2.8176 0.000000 0.000000 
1 1 1   32    0    7 o   68.311   2.4420   47.149   3.3270   47.149   3.3270   47.149   3.3270   68.311   2.4420   68.311   2.4420 0.000000 0.000000 
1 1 1   32    0    8 o   8.4291   5.4981   0.0461   2.1842   0.0461   2.1842   0.0461   2.1842   8.4291   5.4981   8.4291   5.4981 0.000000 0.000000 
1 1 1   32    0    9 o   53.221   2.9072   28.874   3.0751   28.874   3.0751   28.874   3.0751   53.221   2.9072   53.221   2.9072 0.000000 0.000000 
1 1 1   32    0   10 o   16.481   6.4557   3.8738   2.0275   3.8738   2.0275   3.8738   2.0275   16.481   6.4557   16.481   6.4557 0.000000 0.000000 
1 1 1   32    0   11 o   79.264   2.3902   63.504   3.7816   63.504   3.7816   63.504   3.7816   79.264   2.3902   79.264   2.3902 0.000000 0.000000 
1 1 1   32    0   12 o   21.771   6.5878   6.1071   2.4975   6.1071   2.4975   6.1071   2.4975   21.771   6.5878   21.771   6.5878 0.000000 0.000000 
1 1 1   32    0   13 o   14.035   6.1402   2.9553   1.7818   2.9553   1.7818   2.9553   1.7818   14.035   6.1402   14.035   6.1402 0.000000 0.000000 
1 1 1   32    0   14 o  119.496   2.5606  144.608   6.1133  144.608   6.1133  144.608   6.1133  119.496   2.5606  119.496   2.5606 0.000000 0.000000 
1 1 1   32    0   15 o   10.745   6.1439   1.7080   2.0490   1.7080   2.0490   1.7080   2.0490   10.745   6.1439   10.745   6.1439 0.000000 0.000000 
1 1 1   32    0   16 o   62.463   2.7110   39.835   3.3731   39.835   3.3731   39.835   3.3731   62.463   2.7110   62.463   2.7110 0.000000 0.000000 
1 1 1   32    0   17 o   9.8036   6.2166   0.8110   2.5682   0.8110   2.5682   0.8110   2.5682   9.8036   6.2166   9.8036   6.2166 0.000000 0.000000 
1 1 1   32    0   18 o   8.0806   5.4006  -0.3072   2.3101  -0.3072   2.3101  -0.3072   2.3101   8.0806   5.4006   8.0806   5.4006 0.000000 0.000000 
1 1 1   32    0   19 o   5.1394   3.7020  -2.1780   1.6620  -2.1780   1.6620  -2.1780   1.6620   5.1394   3.7020   5.1394   3.7020 0.000000 0.000000 
1 1 1   32    0   20 o   25.566   5.7437   7.9227   2.5590   7.9227   2.5590   7.9227   2.5590   25.566   5.7437   25.566   5.7437 0.000000 0.000000 
1 1 1   32    0   21 o   12.339   6.5018   2.5682   2.1105   2.5682   2.1105   2.5682   2.1105   12.339   6.5018   12.339   6.5018 0.000000 0.000000 
1 1 1   32    0   22 o   32.173   3.6722   11.231   2.3101   11.231   2.3101   11.231   2.3101   32.173   3.6722   32.173   3.6722 0.000000 0.000000 
1 1 1   32    0   23 o   28.775   4.8766   9.4771   2.5897   9.4771   2.5897   9.4771   2.5897   28.775   4.8766   28.775   4.8766 0.000000 0.000000 
1 1 1   32    0   24 o   12.161   7.3456   2.5252   3.1979   2.5252   3.1979   2.5252   3.1979   12.161   7.3456   12.161   7.3456 0.000000 0.000000 
1 1 1   32    0   25 o   11.099   6.5519   2.0951   2.4422   2.0951   2.4422   2.0951   2.4422   11.099   6.5519   11.099   6.5519 0.000000 0.000000 
1 1 1   32    1    0 o   70.628   1.6305   50.126   1.6232   54.460   3.4652   46.307   3.0536   73.477   2.3580   67.779   2.2526 5.697121 3.261052 
1 1 1   32    1    1 f   41.157   2.3698   17.434   1.3573   20.407   2.6634   14.343   2.7679   44.855   2.9689   37.460   3.6945 7.395000 4.739594 
1 1 1   32    1    2 o   35.705   2.4458   13.057   1.2279   11.680   2.4852   14.402   2.4269   33.791   3.6774   37.619   3.2256 -3.828491 4.891585 
1 1 1   32    1    3 o   44.416   1.9878   20.441   1.2058   26.490   2.4146   14.408   2.4084   51.216   2.3573   37.616   3.2013 13.59964 3.975582 
1 1 1   32    1    4 o   30.003   2.9692   9.7254   1.1315   15.295   2.4392   4.9060   2.1105   38.755   3.1469   21.251   5.0361 17.50396 5.938414 
1 1 1   32    1    5 o   16.972   3.9162   2.9603   1.0638   3.4191   2.4146   2.5989   1.9016   18.040   5.8582   15.904   5.1987 2.135909 7.832316 
1 1 1   32    1    6 o   31.610   2.6639   10.356   1.1731   12.626   2.3900   8.1684   2.3040   35.119   3.4028   28.101   4.0995 7.018068 5.327754 
1 1 1   32    1    7 o   29.205   2.9048   8.8517   1.1982   8.7306   2.4545   8.9672   2.3409   28.977   4.2353   29.434   3.9765 -0.4566936 5.809510 
1 1 1   32    1    8 o   44.950   2.2895   20.708   1.4545   21.323   2.8907   20.085   2.9276   45.646   3.1665   44.255   3.3077 1.391006 4.579021 
1 1 1   32    1    9 o   57.881   1.8883   34.164   1.5398   35.598   2.9829   32.634   3.1826   59.194   2.5196   56.567   2.8131 2.627605 3.776501 
1 1 1   32    1   10 o   26.759   2.5874   7.4595   0.9656   7.8397   1.8002   7.0195   2.0828   27.596   3.2617   25.922   4.0175 1.674490 5.174822 
1 1 1   32    1   11 o   42.034   2.2692   18.299   1.3354   16.073   2.7433   20.410   2.6020   39.422   3.4794   44.645   2.9141 -5.223248 4.538501 
1 1 1   32    1   12 o   12.782   3.8157  -0.0753   1.2799   1.7603   2.3562  -2.2579   2.8017   14.620   5.6549   10.944   5.1246 3.676126 7.631444 
1 1 1   32    1   13 o   43.667   1.8435   19.234   1.1165   21.839   2.6051   17.280   1.9538   46.139   2.8231   41.195   2.3714 4.944012 3.686909 
1 1 1   32    1   14 o   19.262   4.0353   4.1461   1.2526   2.2764   2.4975   6.0273   2.5129   15.576   5.8765   22.947   5.5319 -7.371356 8.070638 
1 1 1   32    1   15 o   69.675   1.9715   50.028   1.9392   53.201   3.8707   46.842   3.8861   71.961   2.6895   67.389   2.8833 4.571449 3.942936 
1 1 1   32    1   16 o   42.443   2.0371   18.708   1.2141   16.002   2.4023   21.473   2.4545   39.236   3.0613   45.650   2.6884 -6.413921 4.074227 
1 1 1   32    1   17 o   37.778   2.3114   14.864   1.2269   13.296   2.2548   16.736   2.6911   35.663   3.1613   39.892   3.3729 -4.229588 4.622841 
1 1 1   32    1   18 o   21.592   3.8133   5.5254   1.1702   6.3222   2.2364   4.6510   2.4545   23.482   4.9201   19.703   5.8272 3.778875 7.626510 
1 1 1   32    1   19 o   24.029   3.3453   6.6480   1.1017   8.1869   2.1350   5.0074   2.2764   27.574   3.8715   20.485   5.4567 7.089123 6.690607 
1 1 1   32    1   20 o   55.974   2.2230   33.169   1.7572   35.267   3.5267   31.086   3.5021   57.830   3.0492   54.118   3.2356 3.712143 4.445960 
1 1 1   32    1   21 o   44.447   2.0524   20.794   1.2795   20.696   2.3839   20.908   2.7617   44.500   2.6785   44.394   3.1105 0.1056366 4.104833 
1 1 1   32    1   22 o   20.493   3.5286   5.1294   1.0387   6.8383   2.1504   3.5328   2.0091   24.105   4.6255   16.881   5.3300 7.223677 7.057175 
1 1 1   32    1   23 o   31.083   3.4808   11.368   1.5288   11.560   3.0167   11.170   3.0996   31.471   4.7928   30.695   5.0491 0.7760506 6.961668 
1 1 1   32    1   24 o   20.526   4.1257   5.6249   1.3232   3.8123   2.7402   7.3175   2.5590   17.003   6.1988   24.049   5.4460 -7.046558 8.251310 
1 1 1   32    1   25 o   14.661   4.1873   2.4218   1.3493   1.5944   2.5743   3.3331   2.8355   13.365   5.6331   15.958   6.1970 -2.593694 8.374611 
1 1 1   32    2    0 o   62.342   1.6196   39.189   1.4277   40.148   2.8692   38.240   2.8416   63.105   2.2734   61.580   2.3073 1.525009 3.239102 
1 1 1   32    2    1 o   54.090   1.7563   29.732   1.3316   33.767   2.6358   25.611   2.6911   57.865   2.2775   50.314   2.6743 7.550621 3.512665 
1 1 1   32    2    2 o   16.035   3.7389   2.5845   0.9626   2.4269   1.6712   2.7986   2.2702   15.333   4.8632   16.736   5.6803 -1.403267 7.477750 
1 1 1   32    2    3 o   83.534   1.7081   70.528   2.0114   70.954   3.8554   70.063   4.2056   83.839   2.2993   83.230   2.5265 0.6088181 3.416099 
1 1 1   32    2    4 f   55.653   1.7074   31.297   1.3278   31.181   2.4361   31.436   2.9184   55.592   2.1911   55.713   2.6191 -0.1211243 3.414755 
1 1 1   32    2    5 o   20.594   3.6832   4.6289   1.0715   4.6694   2.0244   4.5834   2.2764   20.728   4.9453   20.460   5.4597 0.2678261 7.366439 
1 1 1   32    2    6 o   68.451   1.8647   47.400   1.8006   52.027   3.8001   43.232   3.4222   71.612   2.6532   65.290   2.6208 6.321556 3.729358 
1 1 1   32    2    7 o   53.176   1.7986   28.712   1.3437   28.256   2.8600   29.116   2.5344   52.726   2.7122   53.627   2.3630 -0.9008369 3.597160 
1 1 1   32    2    8 o   30.527   3.0966   9.7521   1.3332   10.546   2.6665   8.9579   2.6665   31.828   4.1889   29.227   4.5618 2.601326 6.193298 
1 1 1   32    2    9 o   47.564   2.1049   23.123   1.4014   28.318   2.9614   18.457   2.6604   52.691   2.8102   42.437   3.1345 10.25368 4.209748 
1 1 1   32    2   10 o   12.442   3.4441   1.0675   0.8884   1.4746   1.6312   0.5806   1.9507   12.919   4.7744   11.965   4.9651 0.9535427 6.888138 
1 1 1   32    2   11 o   44.933   1.8763   20.587   1.1915   21.713   2.4269   19.501   2.3409   46.148   2.6295   43.719   2.6772 2.428959 3.752527 
1 1 1   32    2   12 o   43.881   2.0831   19.769   1.2912   20.112   2.5313   19.412   2.6358   44.303   2.8568   43.459   3.0325 0.8445778 4.166218 
1 1 1   32    2   13 o   16.515   3.7212   2.6844   1.1145   4.7094   2.1197   0.4393   2.3501   20.444   5.1765   12.587   5.3474 7.856352 7.442465 
1 1 1   32    2   14 o   45.544   1.6845   21.158   1.0818   21.289   2.0767   21.016   2.2579   45.731   2.2705   45.356   2.4891 0.3752213 3.369096 
1 1 1   32    2   15 o   15.824   4.2336   2.4059   1.2944   2.3992   2.8109   2.4115   2.3992   16.038   6.1819   15.610   5.7859 0.4274559 8.467194 
1 1 1   32    2   16 o   71.673   1.7149   52.127   1.7148   58.405   3.9014   47.204   3.0597   75.364   2.5884   67.982   2.2504 7.382027 3.429855 
1 1 1   32    2   17 o   40.723   2.6280   17.625   1.5125   18.626   3.0812   16.659   2.9706   41.883   3.6783   39.563   3.7543 2.320179 5.255916 
1 1 1   32    2   18 o   13.225   3.6027   0.3944   1.1754   2.9030   1.8647  -3.8830   3.1795   16.001   5.1434   10.449   5.0462 5.551776 7.205451 
1 1 1   32    2   19 o   23.347   3.6702   6.4118   1.1350   5.7139   2.9153   6.8567   1.8586   21.373   6.3571   25.321   3.6701 -3.947948 7.340440 
1 1 1   32    2   20 f   11.406   3.4897   0.2465   1.0468  -0.3748   2.1012   0.8632   2.0859   10.613   4.7620   12.198   5.1024 -1.584777 6.979323 
1 1 1   32    2   21 o   11.408   3.6826  -0.3878   1.1535   0.2273   1.6681  -1.7664   3.7386   10.291   4.4418   12.525   5.8750 -2.234115 7.365110 
1 1 1   32    2   22 o   41.817   2.5408   19.147   1.4961   17.919   3.0597   20.321   2.9276   40.296   3.7965   43.338   3.3776 -3.042183 5.081522 
1 1 1   32    2   23 o   46.536   2.2480   23.207   1.4750   24.573   3.1304   21.989   2.7894   47.726   3.2796   45.347   3.0756 2.378422 4.496069 
1 1 1   32    2   24 o   21.138   3.7817   5.7201   1.1764   3.8339   2.3286   7.6462   2.3777   17.168   5.7529   25.109   4.9100 -7.941019 7.563328 
1 1 1   32    2   25 o   12.192   3.5365   1.2594   0.9180   0.6482   1.5053   2.2149   2.3531   10.336   4.3296   14.049   5.5931 -3.713306 7.073056 
1 1 1   32    3    0 o   37.637   2.3394   14.432   1.2426   15.486   2.4852   13.379   2.4852   39.037   3.1832   36.237   3.4292 2.799633 4.678887 
1 1 1   32    3    1 o   23.898   3.3525   6.1738   1.1009   8.0394   2.1627   4.2394   2.2426   28.010   3.8605   19.785   5.4820 8.225117 6.704902 
1 1 1   32    3    2 o   66.334   1.7507   44.278   1.6341   38.093   3.0659   51.336   3.4990   61.390   2.4970   71.279   2.4544 -9.889717 3.501353 
1 1 1   32    3    3 o   50.368   1.8020   25.675   1.2824   24.161   2.5405   27.218   2.5897   48.857   2.6000   51.880   2.4959 -3.022984 3.604062 
1 1 1   32    3    4 o   34.584   2.1526   12.164   1.0503   12.064   2.0152   12.273   2.1934   34.458   2.9242   34.709   3.1597 -0.2512283 4.305179 
1 1 1   32    3    5 o   35.680   2.3516   13.004   1.1753   12.985   2.1780   13.025   2.5528   35.713   3.0494   35.647   3.5807 0.6525040E-01 4.703200 
1 1 1   32    3    6 o   21.758   3.3282   5.2419   1.0522   7.8827   2.0490   2.4545   2.1627   27.683   3.7009   15.833   5.5327 11.85044 6.656382 
1 1 1   32    3    7 o   47.794   2.0021   23.282   1.3508   24.521   2.6757   22.020   2.7279   49.110   2.7242   46.478   2.9347 2.632610 4.004170 
1 1 1   32    3    8 o   47.614   2.0551   23.170   1.3793   21.163   2.7679   25.163   2.7494   45.510   3.0409   49.717   2.7651 -4.206486 4.110101 
1 1 1   32    3    9 o   51.432   2.0360   27.046   1.4781   28.336   2.9184   25.722   2.9952   52.717   2.7680   50.147   2.9864 2.569748 4.071905 
1 1 1   32    3   10 o   34.218   2.7038   12.165   1.3055   12.746   2.7464   11.640   2.4883   34.957   3.9282   33.479   3.7163 1.478420 5.407527 
1 1 1   32    3   11 o   23.763   2.7831   5.9389   0.9131   6.7369   1.9661   5.2470   1.7050   25.421   3.8670   22.105   4.0036 3.316082 5.566212 
1 1 1   32    3   12 o   23.872   3.4150   6.2911   1.1139   7.1885   2.2764   5.4313   2.1811   25.669   4.6007   22.074   5.0479 3.594894 6.829948 
1 1 1   32    3   13 o   32.064   2.5652   10.659   1.1567   12.156   2.5160   9.3850   2.1412   34.113   3.6877   30.015   3.5668 4.097872 5.130391 
1 1 1   32    3   14 o   23.475   2.9473   6.0473   0.9347   4.2762   1.8678   7.8213   1.8708   19.537   4.8066   27.413   3.4123 -7.875919 5.894668 
1 1 1   32    3   15 o   30.069   3.1382   9.6993   1.3273   10.171   2.8570   9.2897   2.4791   30.641   4.6620   29.497   4.2024 1.144621 6.276443 
1 1 1   32    3   16 o   29.174   2.3766   8.9226   0.9800   8.5770   1.9599   9.2682   1.9599   28.582   3.4286   29.767   3.2922 -1.184597 4.753277 
1 1 1   32    3   17 o   35.820   2.6222   13.574   1.3051   14.322   2.9645   12.985   2.3316   36.483   4.0628   35.156   3.3161 1.326958 5.244310 
1 1 1   32    3   18 o   40.340   2.0882   16.995   1.1832   14.503   2.3286   19.569   2.4054   37.228   3.1275   43.453   2.7678 -6.225235 4.176349 
1 1 1   32    3   19 o   31.056   3.2544   10.710   1.4292   10.608   2.8570   10.813   2.8600   30.892   4.6241   31.219   4.5805 -0.3276939 6.508759 
1 1 1   32    3   20 o   30.946   3.2937   10.931   1.3780   8.3681   2.6726   13.658   2.8447   26.588   5.2119   35.304   4.0288 -8.716328 6.587488 
1 1 1   32    3   21 o   19.734   3.4259   4.5904   0.9565   5.9689   2.0736   3.4099   1.7756   22.558   4.7459   16.911   4.9419 5.646746 6.851713 
1 1 1   32    3   22 o   15.382   3.5965   2.4769   1.0754   0.0338   2.2671   4.6817   2.0459   11.275   5.0065   19.490   5.1648 -8.214859 7.193062 
1 1 1   32    3   23 o   27.543   3.8924   9.3933   1.4867   12.411   3.1795   6.7430   2.7924   32.460   4.8976   22.626   6.0512 9.833668 7.784853 
1 1 1   32    3   24 o   14.827   3.8394   2.2843   1.0114   0.7895   1.6128   4.7985   2.7126   10.897   4.5177   18.757   6.2092 -7.860841 7.678726 
1 1 1   32    3   25 o   22.568   3.9418   6.7110   1.2474   6.8874   2.3071   6.5034   2.7156   23.413   5.0700   21.722   6.0372 1.690928 7.883631 
1 1 1   32    4    0 o   41.538   2.0892   17.444   1.2234   19.523   2.5928   15.587   2.3163   43.874   2.9548   39.203   2.9542 4.670353 4.178314 
1 1 1   32    4    1 o   33.607   2.7781   11.726   1.2948   9.1822   2.5958   14.257   2.5835   29.830   4.3510   37.385   3.4554 -7.554325 5.556167 
1 1 1   32    4    2 o   36.980   2.4298   13.916   1.2554   17.458   2.7034   10.844   2.3439   41.397   3.2651   32.562   3.5992 8.835068 4.859537 
1 1 1   32    4    3 o   61.428   1.7538   38.399   1.5024   35.349   3.2195   41.066   2.8170   59.056   2.7258   63.800   2.2077 -4.743782 3.507680 
1 1 1   32    4    4 o   73.423   1.7241   54.547   1.7834   53.877   3.7386   55.158   3.4099   72.949   2.5625   73.897   2.3072 -0.9480286 3.448120 
1 1 1   32    4    5 o   64.408   1.6924   41.971   1.5406   40.550   3.0935   43.380   3.0689   63.307   2.4433   65.509   2.3424 -2.202206 3.384710 
1 1 1   32    4    6 o   59.988   1.6237   36.027   1.3642   41.540   3.0566   31.583   2.4637   64.065   2.3856   55.911   2.2033 8.153728 3.247345 
1 1 1   32    4    7 o   67.634   1.7387   46.084   1.6522   41.859   3.0382   51.121   3.6219   64.292   2.3628   70.976   2.5515 -6.684044 3.477478 
1 1 1   32    4    8 o   18.096   3.9238   3.4938   1.0945   2.6911   1.9753   4.4913   2.4545   16.078   5.2986   20.114   5.7887 -4.036478 7.847504 
1 1 1   32    4    9 f   44.778   1.9771   20.676   1.2235   18.438   2.6665   22.573   2.2610   42.397   3.1447   47.159   2.3972 -4.762550 3.954198 
1 1 1   32    4   10 o   33.067   2.7924   11.466   1.2923   9.4771   2.5498   13.511   2.6204   30.037   4.2444   36.097   3.6297 -6.060368 5.584732 
1 1 1   32    4   11 o   10.120   3.3666  -1.8193   1.0734  -2.4177   1.6988  -0.7926   2.9153   7.7173   3.7175   12.522   5.6139 -4.804401 6.733176 
1 1 1   32    4   12 o   83.768   1.7885   71.510   2.1176   74.542   4.3438   68.625   4.1318   85.492   2.5405   82.043   2.5181 3.449020 3.576969 
1 1 1   32    4   13 o   40.232   2.4963   16.769   1.4076   20.472   3.0413   13.578   2.6204   44.394   3.4254   36.071   3.6323 8.322639 4.992665 
1 1 1   32    4   14 o   38.125   2.1814   14.975   1.1709   15.968   2.5160   14.110   2.1903   39.255   3.2047   36.995   2.9603 2.260002 4.362743 
1 1 1   32    4   15 o   35.985   2.7454   13.781   1.3838   12.214   2.8416   15.268   2.6972   33.809   4.2024   38.160   3.5341 -4.350681 5.490870 
1 1 1   32    4   16 o   37.111   2.4368   13.804   1.2012   18.202   3.2348   11.207   1.9108   41.333   3.9132   32.889   2.9049 8.443920 4.873537 
1 1 1   32    4   17 o   61.297   1.7947   38.600   1.5492   36.803   2.9061   40.652   3.3178   59.849   2.4279   62.746   2.6438 -2.896458 3.589467 
1 1 1   32    4   18 o   12.105   3.3197   0.3579   0.9393  -1.8155   1.7664   2.8262   2.0060   8.3275   3.9459   15.883   5.3396 -7.555747 6.639376 
1 1 1   32    4   19 o   25.604   3.5625   7.5986   1.2432   7.3359   2.4177   7.8766   2.5590   25.179   4.9781   26.028   5.0975 -0.8493996 7.125035 
1 1 1   32    4   20 o   47.205   2.1168   23.509   1.4077   26.008   2.8355   21.046   2.7955   49.814   2.8460   44.595   3.1344 5.219734 4.233673 
1 1 1   32    4   21 o   10.401   3.5043  -2.3477   1.3878  -1.6773   2.3654  -3.2993   3.3577   9.9091   4.6524   10.892   5.2418 -0.9830599 7.008662 
1 1 1   32    4   22 o   14.509   3.7846   2.1347   1.1169   0.4516   2.5805   3.4191   1.9692   12.342   5.4255   16.675   5.2780 -4.332362 7.569178 
1 1 1   32    4   23 o   22.208   3.6975   6.2020   1.1742   7.3544   2.1135   4.7616   2.6419   25.521   4.1407   18.896   6.1270 6.625555 7.394945 
1 1 1   32    4   24 o   10.673   3.3770  -0.5184   1.0252  -2.0275   1.7510   1.6128   2.4730   7.8887   3.7937   13.458   5.5878 -5.569301 6.753929 
1 1 1   32    4   25 o   7.6767   2.6931  -2.9843   0.9355  -2.6419   1.4715  -3.5819   2.5682   6.5234   3.2132   8.8300   4.3228 -2.306642 5.386227 
1 1 1   32    5    0 o   49.733   1.7691   24.758   1.2326   21.891   2.2303   28.299   2.7556   46.566   2.3947   52.899   2.6046 -6.333031 3.538152 
1 1 1   32    5    1 o   77.703   1.6517   60.658   1.8045   56.337   3.3393   65.738   3.9260   74.738   2.2340   80.668   2.4334 -5.930748 3.303371 
1 1 1   32    5    2 o   30.857   2.5793   9.6866   1.1075   12.614   2.4361   7.2468   2.0306   35.140   3.4663   26.575   3.8205 8.564762 5.158607 
1 1 1   32    5    3 o   22.191   3.3605   5.5542   1.0441   2.8969   2.3531   7.6739   1.8770   16.976   5.7832   27.406   3.4245 -10.43001 6.721024 
1 1 1   32    5    4 o   21.229   3.6677   4.8723   1.0711   5.2562   2.4945   4.5834   1.8770   21.858   5.6620   20.600   4.6636 1.257299 7.335335 
1 1 1   32    5    5 o   46.747   1.8389   21.885   1.1732   23.912   2.8447   20.463   1.9968   48.482   2.9338   45.013   2.2180 3.468712 3.677845 
1 1 1   32    5    6 o   16.621   3.8936   2.7995   1.0487   3.6280   2.4330   2.1719   1.8432   18.396   5.8713   14.846   5.1154 3.549896 7.787121 
1 1 1   32    5    7 o   32.419   2.5955   10.508   1.1568   13.852   2.8293   8.1961   1.9569   36.595   3.8657   28.242   3.4644 8.352999 5.190906 
1 1 1   32    5    8 o   21.450   3.0500   4.8070   0.9031   3.4007   1.6036   6.6202   2.0675   17.677   4.5183   25.224   4.0983 -7.546890 6.100058 
1 1 1   32    5    9 o   9.6263   3.2170  -1.6211   0.9752  -1.0537   1.4438  -2.8017   3.0044   8.1753   3.7726   11.077   5.2120 -2.902143 6.434053 
1 1 1   32    5   10 o   44.499   1.7995   20.164   1.1299   18.202   2.2088   22.220   2.3132   42.260   2.6133   46.738   2.4747 -4.477661 3.599081 
1 1 1   32    5   11 o   24.344   3.5773   6.5178   1.1881   7.6861   2.5713   5.5142   2.2088   26.411   5.0482   22.276   5.0701 4.135332 7.154700 
1 1 1   32    5   12 o   40.600   1.8749   16.959   1.0631   15.317   2.2426   18.438   2.0214   38.633   2.9024   42.567   2.3743 -3.934364 3.749867 
1 1 1   32    5   13 o   16.908   4.0029   3.0547   1.1510   2.2364   2.5098   3.7478   2.1258   15.558   5.8847   18.259   5.4280 -2.700193 8.005812 
1 1 1   32    5   14 o   42.853   2.2058   19.211   1.3135   16.039   2.7126   22.189   2.5467   39.219   3.4582   46.486   2.7392 -7.266823 4.411612 
1 1 1   32    5   15 o   29.115   2.6096   9.0106   1.0478   11.667   2.1719   6.5341   2.0244   33.470   3.2445   24.759   4.0883 8.710920 5.219274 
1 1 1   32    5   16 o   30.874   3.1178   10.476   1.2990   13.336   2.7034   7.8305   2.5006   35.424   3.8157   26.324   4.9320 9.100248 6.235682 
1 1 1   32    5   17 o   49.594   1.9809   25.507   1.3893   25.178   2.7709   25.839   2.7863   49.266   2.8122   49.922   2.7907 -0.6557274 3.961857 
1 1 1   32    5   18 o   33.657   2.4036   11.946   1.1393   13.578   2.3531   10.414   2.2088   35.950   3.2728   31.365   3.5211 4.584915 4.807248 
1 1 1   32    5   19 o   11.680   3.6415  -0.0762   1.1850  -0.7526   2.3562   0.6083   2.3839   10.873   4.9446   12.486   5.3473 -1.612107 7.283045 
1 1 1   32    5   20 f   40.279   2.3232   17.177   1.3083   13.535   2.4269   21.436   2.8385   35.576   3.4109   44.982   3.1552 -9.406540 4.646418 
1 1 1   32    5   21 o   14.831   3.9680   2.3130   1.0785   3.4990   2.7924   1.5667   1.7572   16.924   6.2482   12.739   4.8928 4.184986 7.936004 
1 1 1   32    5   22 o   15.690   4.1217   2.7226   1.2771   4.3100   2.6204   1.2134   2.4914   18.232   6.1028   13.148   5.5417 5.083585 8.243423 
1 1 1   32    5   23 o   25.839   3.4909   7.8960   1.1990   7.3021   2.0367   8.7460   2.9153   25.511   3.9918   26.166   5.7280 -0.6546097 6.981713 
1 1 1   32    5   24 o   19.997   4.1453   5.3545   1.3153   6.9243   2.5375   3.6649   2.7310   23.264   5.5279   16.730   6.1786 6.534506 8.290506 
1 1 1   32    5   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   32    6    0 o   50.662   1.9481   26.062   1.3793   26.739   2.5590   25.270   2.9921   51.438   2.4874   49.887   2.9989 1.550739 3.896249 
1 1 1   32    6    1 o   57.472   1.8423   32.669   1.4573   39.530   3.5297   27.845   2.4822   62.434   2.8268   52.509   2.3635 9.924606 3.684691 
1 1 1   32    6    2 o   11.998   3.7428  -0.4864   1.2316  -0.4792   2.3071  -0.4946   2.6419   11.584   5.1088   12.412   5.4713 -0.8274899 7.485651 
1 1 1   32    6    3 o   11.813   3.5228   0.0249   1.0310   1.0691   1.6835  -1.6251   2.6604   12.313   4.7762   11.313   5.1796 0.9995174 7.045627 
1 1 1   32    6    4 o   97.253   1.5762   95.413   2.1627   93.407   4.1349   97.613   4.5343   96.215   2.1488   98.291   2.3066 -2.075455 3.152368 
1 1 1   32    6    5 o   50.274   1.8298   25.538   1.2816   24.770   2.3101   26.496   2.8785   49.491   2.3339   51.057   2.8189 -1.565514 3.659672 
1 1 1   32    6    6 o   19.309   3.9715   3.9775   1.2130   2.1780   2.3531   5.8921   2.5037   15.534   5.7357   23.083   5.4949 -7.548157 7.943027 
1 1 1   32    6    7 o   49.251   2.0895   24.675   1.4483   28.610   3.0720   21.166   2.7402   52.973   2.8996   45.530   3.0092 7.442844 4.178902 
1 1 1   32    6    8 o   42.153   2.2173   18.192   1.3202   19.621   2.7064   16.831   2.5774   43.782   3.0908   40.523   3.1802 3.258736 4.434686 
1 1 1   32    6    9 o   75.207   1.6824   57.426   1.7891   56.583   3.5328   58.291   3.6250   74.654   2.3661   75.760   2.3924 -1.105675 3.364818 
1 1 1   32    6   10 o   12.908   3.1083   1.2918   0.7859  -0.3871   1.6374   2.8416   1.5114   9.6701   4.2792   16.146   4.5093 -6.476037 6.216560 
1 1 1   32    6   11 o   15.218   4.0341   2.1007   1.1705   2.2241   2.4484   1.9876   2.2426   15.567   5.8299   14.869   5.5774 0.6970692 8.068140 
1 1 1   32    6   12 o   40.593   2.3604   17.071   1.3519   16.727   2.7894   17.394   2.6235   40.139   3.4746   41.048   3.1957 -0.9086189 4.720748 
1 1 1   32    6   13 o   43.840   1.9505   19.735   1.2067   20.429   2.3593   19.010   2.4699   44.675   2.6405   43.005   2.8716 1.670082 3.901054 
1 1 1   32    6   14 o   49.840   2.0101   25.567   1.3956   25.553   2.5405   25.584   3.0966   49.968   2.5422   49.713   3.1144 0.2543106 4.020251 
1 1 1   32    6   15 o   39.187   1.9032   15.778   1.0465   16.159   2.2702   15.452   1.9415   39.549   2.8701   38.825   2.5003 0.7241211 3.806492 
1 1 1   32    6   16 o   26.795   3.3500   8.0342   1.2233   10.116   2.5160   6.0641   2.3808   30.705   4.0969   22.885   5.3014 7.820379 6.699975 
1 1 1   32    6   17 o   23.289   3.3654   6.1494   1.0897   4.7831   2.1565   7.5448   2.2026   20.189   5.2809   26.390   4.1732 -6.201269 6.730766 
1 1 1   32    6   18 o   44.950   2.3563   21.405   1.4817   18.503   3.0198   24.201   2.9092   41.737   3.6176   48.162   3.0202 -6.425442 4.712614 
1 1 1   32    6   19 o   28.026   3.0857   8.6695   1.1582   5.7293   2.0736   12.389   2.6235   22.229   4.8006   33.824   3.8782 -11.59498 6.171391 
1 1 1   32    6   20 o   40.057   2.2766   16.826   1.2395   18.503   3.0290   15.664   2.0982   41.381   3.6599   38.733   2.7085 2.647766 4.553123 
1 1 1   32    6   21 o   18.310   4.1770   4.2273   1.2607   5.4067   2.5651   3.0874   2.4791   20.527   5.9210   16.093   5.8933 4.433214 8.353942 
1 1 1   32    6   22 o   32.963   3.0919   12.633   1.3125   14.580   2.3593   10.193   2.9583   36.909   3.1961   29.017   5.2939 7.891785 6.183871 
1 1 1   32    6   23 o   24.599   3.9860   7.8306   1.4331   10.601   2.8692   5.0657   2.8631   30.006   4.7812   19.192   6.3791 10.81423 7.971976 
1 1 1   32    6   24 o   39.573   2.8763   17.514   1.5717   19.977   3.7079   15.701   2.7279   41.469   4.4707   37.678   3.6201 3.791458 5.752558 
1 1 1   32    7    0 o   14.250   3.6344   1.5481   1.0172   0.0061   2.1443   2.9399   1.9354   11.768   5.0568   16.733   5.2214 -4.964522 7.268734 
1 1 1   32    7    1 o   69.651   1.6288   48.733   1.5964   53.738   3.4591   44.443   2.9645   72.936   2.3713   66.366   2.2334 6.569839 3.257507 
1 1 1   32    7    2 o   61.707   1.8175   38.588   1.5829   39.961   3.0996   37.156   3.2348   62.860   2.4655   60.555   2.6710 2.304886 3.634959 
1 1 1   32    7    3 o   81.549   1.7751   67.338   2.0410   75.181   4.1810   59.858   3.9875   86.223   2.4245   76.874   2.5935 9.348679 3.550274 
1 1 1   32    7    4 o   14.889   4.0382   1.7411   1.1914   2.0060   2.4637   1.4930   2.3071   15.455   5.8348   14.323   5.5841 1.131884 8.076335 
1 1 1   32    7    5 f   22.075   3.9093   5.3833   1.2277   6.4051   2.4945   4.3930   2.4177   24.167   5.3054   19.984   5.7430 4.183096 7.818534 
1 1 1   32    7    6 o   76.149   1.8067   58.915   1.9296   57.840   4.1380   59.855   3.6157   75.412   2.7436   76.886   2.3514 -1.473755 3.613324 
1 1 1   32    7    7 o   46.354   1.8902   21.827   1.2358   21.320   2.3562   22.386   2.5989   45.817   2.5713   46.891   2.7713 -1.073315 3.780421 
1 1 1   32    7    8 o   36.728   2.6364   13.972   1.3685   13.342   2.7249   14.607   2.7494   35.873   3.7980   37.584   3.6577 -1.711334 5.272887 
1 1 1   32    7    9 o   68.799   1.8682   48.107   1.8115   45.174   3.4099   51.431   3.8646   66.609   2.5597   70.990   2.7219 -4.381020 3.736414 
1 1 1   32    7   10 f   22.719   3.6203   5.6796   1.1246   6.5188   2.5160   5.0012   2.0337   24.161   5.3487   21.277   4.8803 2.884701 7.240552 
1 1 1   32    7   11 o   47.338   1.5930   22.728   1.0544   22.991   2.3163   22.509   1.9354   47.529   2.4367   47.147   2.0525 0.3816032 3.185934 
1 1 1   32    7   12 o   51.413   1.8415   27.012   1.3386   26.130   2.6634   27.903   2.6911   50.557   2.6341   52.269   2.5742 -1.712254 3.683094 
1 1 1   32    7   13 o   26.249   3.4682   7.7672   1.2281   5.5880   2.5651   9.7690   2.3562   22.013   5.7601   30.486   3.8645 -8.472824 6.936348 
1 1 1   32    7   14 o   61.219   1.6434   37.994   1.4113   41.524   3.1150   35.070   2.5805   63.740   2.4435   58.698   2.1981 5.041691 3.286714 
1 1 1   32    7   15 o   66.448   1.9797   45.570   1.8588   42.851   3.6587   48.378   3.7786   64.404   2.8405   68.493   2.7583 -4.089737 3.959396 
1 1 1   32    7   16 o   30.832   2.5346   10.245   1.0673   7.9718   2.2426   12.309   2.0367   27.237   4.1168   34.428   2.9580 -7.191463 5.069276 
1 1 1   32    7   17 o   65.320   1.7722   43.723   1.6253   47.539   3.5666   40.529   2.9860   67.827   2.6292   62.812   2.3769 5.015011 3.544321 
1 1 1   32    7   18 f   53.690   2.1220   30.060   1.6094   27.924   3.1365   32.311   3.3055   51.709   3.0329   55.672   2.9687 -3.963039 4.244007 
1 1 1   32    7   19 o   16.229   3.9604   3.0081   1.0810   2.8662   2.7556   3.0996   1.7787   16.168   6.1512   16.290   4.9901 -0.1218815 7.920722 
1 1 1   32    7   20 o   54.794   2.3349   31.993   1.8058   31.528   3.4744   32.496   3.7601   54.495   3.1878   55.092   3.4126 -0.5970154 4.669891 
1 1 1   32    7   21 o   40.166   2.4013   17.365   1.3257   17.016   2.3286   17.827   3.0781   40.097   2.9037   40.234   3.8253 -0.1368942 4.802510 
1 1 1   32    7   22 f   29.634   3.1699   9.9285   1.3211   11.514   2.8570   8.5647   2.4576   31.817   4.4897   27.451   4.4763 4.365780 6.339886 
1 1 1   32    7   23 o   33.120   3.0169   12.536   1.4116   12.494   2.8877   12.577   2.7617   32.952   4.3816   33.288   4.1482 -0.3358841 6.033760 
1 1 1   32    7   24 o   23.618   3.1875   6.6138   1.0352   5.8030   2.1320   7.3789   2.0122   21.642   5.0188   25.593   3.9310 -3.951132 6.375089 
1 1 1   32    8    0 o   24.574   3.3775   6.5804   1.1588   2.9000   2.1903   10.715   2.4607   16.836   5.5795   32.311   3.8078 -15.47503 6.755009 
1 1 1   32    8    1 o   70.551   1.8379   50.120   1.8222   59.047   3.9383   42.433   3.3915   76.372   2.5784   64.730   2.6197 11.64220 3.675703 
1 1 1   32    8    2 o   36.667   2.2430   13.701   1.1273   9.1054   2.0675   19.212   2.4791   29.837   3.4646   43.498   2.8497 -13.66068 4.485994 
1 1 1   32    8    3 o   19.126   3.6655   3.9786   1.0181   3.6004   2.0060   4.3684   2.0675   18.240   5.2278   20.012   5.1393 -1.771940 7.330905 
1 1 1   32    8    4 o   98.441   1.6922   98.624   2.3330  107.213   4.4790   89.288   4.8691  103.041   2.1734   93.841   2.5943 9.200226 3.384401 
1 1 1   32    8    5 o   50.420   1.8209   25.829   1.2919   25.126   2.7126   26.468   2.4668   49.720   2.7279   51.121   2.4127 -1.400818 3.641783 
1 1 1   32    8    6 o   80.010   1.7179   64.641   1.9332   69.043   4.1871   60.865   3.5912   82.482   2.5382   77.538   2.3157 4.943367 3.435869 
1 1 1   32    8    7 o   26.190   2.9054   7.0292   1.0104   10.804   2.4422   4.3653   1.7234   32.317   3.7785   20.062   4.4144 12.25466 5.810743 
1 1 1   32    8    8 o   43.208   2.0270   18.991   1.2181   19.888   2.7587   18.281   2.1811   44.028   3.1328   42.387   2.5728 1.640839 4.053915 
1 1 1   32    8    9 o   70.848   1.8376   51.150   1.8320   51.041   3.8830   51.247   3.4683   70.700   2.7461   70.996   2.4426 -0.2959900 3.675241 
1 1 1   32    8   10 o   40.980   2.4327   17.343   1.4034   17.701   2.9860   17.025   2.6481   41.309   3.6142   40.650   3.2571 0.6587791 4.865320 
1 1 1   32    8   11 o   24.132   3.7159   6.5150   1.2309   6.6601   2.5590   6.3805   2.3716   24.335   5.4003   23.930   5.1058 0.4047718 7.431824 
1 1 1   32    8   12 o   34.689   2.3820   12.912   1.1013   8.2084   2.2149   17.563   2.1903   27.941   3.9636   41.437   2.6430 -13.49588 4.763970 
1 1 1   32    8   13 o   62.906   1.8139   40.393   1.6105   37.783   3.0720   43.269   3.3853   60.795   2.5265   65.016   2.6035 -4.220921 3.627839 
1 1 1   32    8   14 o   67.272   1.7472   46.306   1.6619   47.186   3.3178   45.423   3.3300   67.930   2.4420   66.613   2.4995 1.316353 3.494459 
1 1 1   32    8   15 o   44.189   2.2763   20.584   1.3963   17.799   2.9460   23.092   2.6542   41.097   3.5842   47.280   2.8069 -6.182865 4.552507 
1 1 1   32    8   16 o   45.276   2.1079   21.027   1.3056   23.372   3.1549   19.372   2.2272   47.175   3.3439   43.377   2.5673 3.798161 4.215752 
1 1 1   32    8   17 o   46.869   2.3776   23.169   1.5710   22.942   3.2747   23.378   3.0198   46.533   3.5187   47.204   3.1986 -0.6710854 4.755290 
1 1 1   32    8   18 o   50.840   1.9627   26.867   1.4067   24.121   2.7771   29.685   2.8508   48.130   2.8850   53.551   2.6618 -5.420830 3.925343 
1 1 1   32    8   19 o   58.843   2.1569   36.520   1.7745   35.930   3.8523   37.024   3.2901   58.133   3.3133   59.553   2.7623 -1.420246 4.313768 
1 1 1   32    8   20 o   13.432   4.0424   0.9183   1.2878   1.6527   1.9200  -0.5775   3.9107   13.184   5.1036   13.680   6.2702 -0.4958620 8.084710 
1 1 1   32    8   21 o   18.048   4.2513   4.1203   1.2933   5.7262   2.8017   2.7433   2.4023   20.737   6.2449   15.358   5.7702 5.379233 8.502645 
1 1 1   32    8   22 o   50.547   2.1012   26.715   1.4801   34.121   3.3608   20.887   2.6450   56.727   2.9622   44.367   2.9808 12.36015 4.202396 
1 1 1   32    8   23 o   16.101   3.8242   2.5577   1.3089   4.8814   1.9507  -2.1811   3.9782   19.928   4.9180   12.274   5.8576 7.653950 7.648407 
1 1 1   32    8   24 o   38.097   2.4349   16.011   1.2942   19.292   2.6481   12.875   2.5313   42.226   3.1356   33.969   3.7260 8.256939 4.869772 
1 1 1   32    9    0 o   51.485   1.8228   26.781   1.3244   24.416   2.5344   29.368   2.7740   49.109   2.5804   53.861   2.5752 -4.751675 3.645534 
1 1 1   32    9    1 o   75.387   1.6638   57.403   1.7708   58.205   3.6803   56.660   3.4130   75.870   2.4254   74.905   2.2782 0.9651642 3.327575 
1 1 1   32    9    2 o   44.870   1.8552   20.507   1.1567   19.369   2.5375   21.461   2.1258   43.652   2.9065   46.088   2.3063 -2.435425 3.710309 
1 1 1   32    9    3 o   65.184   1.8595   43.037   1.7122   40.188   3.3116   46.086   3.5451   62.953   2.6302   67.415   2.6293 -4.461906 3.719066 
1 1 1   32    9    4 o   23.857   3.5004   6.1729   1.1528   5.2193   2.4607   7.0134   2.1688   21.714   5.6229   26.000   4.1708 -4.286198 7.000878 
1 1 1   32    9    5 o   19.584   3.7403   4.2307   1.0681   4.7770   2.0029   3.6065   2.2886   20.912   4.8745   18.256   5.6743 2.655340 7.480520 
1 1 1   32    9    6 o   58.940   1.7294   35.161   1.4253   36.004   3.1427   34.462   2.6081   59.517   2.6401   58.363   2.2344 1.154949 3.458729 
1 1 1   32    9    7 o   53.419   1.9685   29.065   1.4855   31.144   3.0628   27.107   2.8846   55.277   2.7704   51.561   2.7973 3.716034 3.936974 
1 1 1   32    9    8 o   43.762   2.2721   19.751   1.3996   18.128   2.8508   21.317   2.7494   41.918   3.4005   45.606   3.0144 -3.687714 4.544174 
1 1 1   32    9    9 o   41.681   1.9671   17.770   1.1534   15.228   2.2426   20.463   2.3747   38.567   2.9074   44.795   2.6506 -6.228001 3.934250 
1 1 1   32    9   10 o   44.314   1.6780   19.559   1.0322   25.313   2.4084   15.243   1.8063   49.891   2.4137   38.737   2.3315 11.15356 3.355914 
1 1 1   32    9   11 o   19.697   3.5915   4.3685   1.0234   5.2715   1.9814   3.4038   2.1166   21.856   4.6697   17.539   5.4580 4.317190 7.182975 
1 1 1   32    9   12 o   72.339   1.8750   53.805   1.8997   49.865   4.0028   57.363   3.6157   69.662   2.8730   75.015   2.4100 -5.353058 3.749971 
1 1 1   32    9   13 o   24.590   2.9199   6.5783   0.9696   4.8107   1.9016   8.4173   1.9784   20.774   4.6880   28.406   3.4822 -7.632776 5.839778 
1 1 1   32    9   14 o   56.059   2.0243   32.758   1.5794   27.436   3.2471   37.798   3.0751   51.390   3.1593   60.727   2.5319 -9.336422 4.048624 
1 1 1   32    9   15 o   60.087   1.7695   37.038   1.5017   38.145   3.1181   36.010   2.8969   60.916   2.5593   59.258   2.4443 1.658539 3.539032 
1 1 1   32    9   16 o   52.901   2.1217   29.168   1.5841   26.733   3.1304   31.663   3.2072   50.598   3.0934   55.205   2.9048 -4.607044 4.243437 
1 1 1   32    9   17 o   15.560   3.5107   2.6197   0.9229   1.3578   1.8186   3.9199   1.8739   12.712   4.9574   18.409   4.9724 -5.697235 7.021477 
1 1 1   32    9   18 o   65.630   2.0958   45.155   1.9314   42.633   4.0458   47.459   3.6956   63.658   3.1778   67.601   2.7334 -3.942913 4.191605 
1 1 1   32    9   19 o   23.423   3.8730   6.5984   1.2529   5.9075   2.3040   7.4219   2.7464   22.203   5.2622   24.643   5.6842 -2.440651 7.746027 
1 1 1   32    9   20 o   28.372   3.6119   9.4323   1.4182   10.319   2.9430   8.6077   2.7371   29.940   4.9148   26.804   5.2942 3.135622 7.223824 
1 1 1   32    9   21 o   36.032   2.7223   14.375   1.3395   14.263   3.1150   14.460   2.3501   35.372   4.4033   36.692   3.2025 -1.320126 5.444675 
1 1 1   32    9   22 o   17.308   3.9119   3.7477   1.0781   3.8707   2.2456   3.6342   2.0736   17.518   5.6457   17.099   5.4165 0.4191799 7.823835 
1 1 1   32    9   23 o   31.075   3.0183   10.990   1.3130   8.8258   2.4453   13.498   2.8355   27.644   4.4228   34.506   4.1086 -6.861814 6.036691 
1 1 1   32    9   24 o   15.787   4.3137   2.7601   1.5097   5.1026   2.9215   0.2550   3.1242   18.915   6.4438   12.659   5.7366 6.255651 8.627380 
1 1 1   32   10    0 o   25.955   3.1680   8.0415   1.0677   2.6020   2.2671   12.884   2.0183   16.288   5.6674   35.622   2.8330 -19.33347 6.335977 
1 1 1   32   10    1 o   31.522   2.3987   10.238   1.0469   9.4187   2.2979   10.924   1.9231   30.267   3.7960   32.777   2.9336 -2.510319 4.797459 
1 1 1   32   10    2 o   18.860   3.8056   3.8130   1.0883   2.6388   2.0675   5.1179   2.2979   16.126   5.4208   21.595   5.3427 -5.469383 7.611127 
1 1 1   32   10    3 f   10.832   3.3351  -0.1747   0.9469  -0.2857   1.7449  -0.0430   2.0705   10.209   4.4746   11.456   4.9466 -1.247217 6.670100 
1 1 1   32   10    4 o   49.092   1.8982   24.634   1.2625   23.590   2.9860   25.399   2.1873   48.053   3.1069   50.132   2.1815 -2.078220 3.796336 
1 1 1   32   10    5 o   21.261   3.5049   4.7454   1.0153   7.0687   2.5098   3.1672   1.7050   25.438   5.1131   17.085   4.7951 8.353657 7.009757 
1 1 1   32   10    6 o   72.232   1.8509   52.510   1.8628   58.561   4.2578   47.803   3.3116   75.805   2.8084   68.658   2.4117 7.146889 3.701772 
1 1 1   32   10    7 o   27.874   2.7039   8.1451   1.0491   6.9796   2.1811   9.2252   2.0214   25.820   4.2237   29.927   3.3771 -4.107435 5.407842 
1 1 1   32   10    8 o   48.301   1.9202   23.943   1.3007   20.905   2.6388   26.895   2.5651   45.187   2.9199   51.416   2.4945 -6.228828 3.840376 
1 1 1   32   10    9 o   33.765   2.8856   12.014   1.3608   10.832   2.8600   13.087   2.5958   32.019   4.4661   35.510   3.6551 -3.490284 5.771123 
1 1 1   32   10   10 o   28.124   3.2363   8.5305   1.2464   8.0855   2.6235   8.9334   2.3747   27.075   5.0330   29.173   4.0699 -2.097942 6.472684 
1 1 1   32   10   11 o   56.507   1.9269   32.947   1.5216   37.583   2.9829   28.121   3.1058   60.719   2.4563   52.294   2.9695 8.425373 3.853778 
1 1 1   32   10   12 o   21.001   3.9067   5.0174   1.1665   5.3883   2.5713   4.7094   2.1350   21.604   5.8197   20.397   5.2135 1.207415 7.813399 
1 1 1   32   10   13 o   12.379   3.7003   0.1717   1.1586  -1.2227   2.2272   1.6835   2.4146   10.315   4.7295   14.443   5.6920 -4.127791 7.400522 
1 1 1   32   10   14 f   54.002   1.6902   29.684   1.2828   32.271   2.7986   27.494   2.3685   56.110   2.4938   51.894   2.2821 4.215969 3.380380 
1 1 1   32   10   15 o   21.411   3.7182   5.3725   1.2169   2.8600   2.6696   7.4772   2.2364   16.488   6.1048   26.334   4.2462 -9.846575 7.436328 
1 1 1   32   10   16 o   10.401   3.0795  -1.5381   0.9054  -4.5681   1.6282   2.2579   2.0398   6.0617   3.0498   14.740   5.3508 -8.678488 6.158911 
1 1 1   32   10   17 o   37.112   3.0717   14.943   1.6034   16.085   3.4714   13.962   2.9798   38.289   4.5331   35.934   4.1462 2.354961 6.143311 
1 1 1   32   10   18 o   49.604   2.1672   25.891   1.5152   28.339   3.0413   23.461   3.0198   52.054   2.9213   47.154   3.2020 4.899601 4.334357 
1 1 1   32   10   19 o   56.188   1.9005   32.939   1.5086   32.336   3.0720   33.522   2.9645   55.617   2.7617   56.758   2.6115 -1.141068 3.800927 
1 1 1   32   10   20 o   15.592   4.0474   2.7391   1.1276   3.5328   2.7771   2.1965   1.8985   17.015   6.2367   14.170   5.1603 2.845377 8.094781 
1 1 1   32   10   21 o   19.130   3.7679   4.4561   1.1140   2.4177   2.0398   6.9089   2.4545   14.572   5.3447   23.689   5.3125 -9.116934 7.535854 
1 1 1   32   10   22 o   48.692   2.3330   25.601   1.5970   25.946   3.4130   25.298   3.0013   48.773   3.4988   48.610   3.0872 0.1633682 4.666087 
1 1 1   32   10   23 o   12.690   3.8417   0.6200   1.2897  -1.1919   2.5283   2.5068   2.6327   10.488   4.8978   14.892   5.9200 -4.404648 7.683419 
1 1 1   32   10   24 o   11.781   3.9577  -2.7176   1.8689  -7.7138   5.1210   0.1536   2.9430   11.304   5.6333   12.258   5.5605 -0.9538136 7.915388 
1 1 1   32   11    0 o   58.015   1.8843   34.123   1.5342   34.244   3.3055   34.019   2.8631   58.053   2.8469   57.977   2.4692 0.7670212E-01 3.768529 
1 1 1   32   11    1 o   65.298   1.6544   42.893   1.4989   45.106   3.4283   41.174   2.6634   66.713   2.5695   63.884   2.0846 2.828682 3.308735 
1 1 1   32   11    2 o   42.853   2.2450   18.310   1.3284   24.935   3.1427   13.458   2.3009   49.406   3.1804   36.300   3.1693 13.10664 4.489956 
1 1 1   32   11    3 o   38.414   2.3770   15.172   1.2724   14.632   2.7832   15.627   2.3439   37.684   3.6928   39.143   2.9941 -1.458580 4.754087 
1 1 1   32   11    4 o   15.105   3.5990   1.5023   1.1141  -1.4131   2.2610   4.3346   2.1965   10.386   4.7635   19.823   5.3964 -9.436598 7.198098 
1 1 1   32   11    5 o   14.254   3.6674   1.5474   0.9053   0.4393   1.4162   3.5113   2.5098   10.362   4.2577   18.146   5.9726 -7.784482 7.334851 
1 1 1   32   11    6 o   19.393   3.4976   4.1491   1.0076   5.7907   1.9999   2.4822   2.0306   23.139   4.4813   15.647   5.3713 7.492505 6.995202 
1 1 1   32   11    7 o   55.318   2.0315   31.309   1.5770   31.076   3.3853   31.513   2.9522   55.036   3.0756   55.600   2.6548 -0.5646629 4.062919 
1 1 1   32   11    8 o   31.161   2.8604   10.179   1.2536   9.7075   2.6143   10.614   2.4084   30.376   4.3032   31.947   3.7695 -1.570772 5.720728 
1 1 1   32   11    9 o   26.459   3.3920   8.0778   1.1842   11.594   2.2671   4.2332   2.4791   33.499   3.3839   19.419   5.8798 14.08031 6.783993 
1 1 1   32   11   10 o   62.237   1.7114   39.230   1.4775   41.291   3.3823   37.632   2.6235   63.565   2.6605   60.909   2.1536 2.656078 3.422875 
1 1 1   32   11   11 o   19.346   3.6571   4.2001   1.0263   4.9797   2.1289   3.4744   1.9814   21.042   5.1038   17.650   5.2391 3.391668 7.314182 
1 1 1   32   11   12 o   76.204   1.6607   59.119   1.7630   59.879   3.9291   58.500   3.1979   76.507   2.5678   75.900   2.1067 0.6069946 3.321385 
1 1 1   32   11   13 o   39.785   2.3518   16.111   1.2571   18.681   3.2072   14.454   2.0675   42.085   3.8103   37.485   2.7577 4.600666 4.703557 
1 1 1   32   11   14 o   46.564   2.1416   22.623   1.3895   17.649   2.6941   27.921   2.8692   41.103   3.2773   52.025   2.7576 -10.92214 4.283115 
1 1 1   32   11   15 o   17.572   3.5357   3.5276   0.9408   4.4052   1.8862   2.6542   1.8770   19.637   4.8298   15.508   5.1650 4.128802 7.071379 
1 1 1   32   11   16 o   18.336   3.9128   3.8231   1.1758   5.9566   2.4791   1.8985   2.2364   22.394   5.5551   14.279   5.5120 8.114775 7.825685 
1 1 1   32   11   17 o   37.115   2.5591   14.575   1.3233   11.081   2.4515   18.675   2.8754   32.183   3.8086   42.048   3.4192 -9.864208 5.118226 
1 1 1   32   11   18 o   48.266   2.1146   24.097   1.4181   28.192   3.3024   21.016   2.4852   51.641   3.1975   44.892   2.7681 6.749374 4.229176 
1 1 1   32   11   19 o   22.285   4.4503   6.3819   1.4678   7.0656   2.9983   5.7262   2.8754   23.489   6.2650   21.080   6.3222 2.408823 8.900588 
1 1 1   32   11   20 o   20.918   3.9209   5.4778   1.2330   7.5909   2.5436   3.4898   2.3931   25.025   5.2499   16.811   5.8252 8.213375 7.841875 
1 1 1   32   11   21 o   29.583   3.6384   10.539   1.4510   7.3482   2.8170   13.928   2.9921   23.975   5.9058   35.191   4.2513 -11.21601 7.276835 
1 1 1   32   11   22 o   18.202   4.4141   4.4449   1.3680   4.3653   3.0474   4.5097   2.4822   17.923   6.5368   18.480   5.9335 -0.5571136 8.828176 
1 1 1   32   11   23 o   34.159   2.5233   13.153   1.1601   10.205   2.5068   15.692   2.1596   29.905   4.1911   38.412   2.8111 -8.507141 5.046576 
1 1 1   32   11   24 f   12.662   3.9976   0.8187   1.2387   2.6266   3.7140  -0.0860   1.8586   15.305   6.6170   10.020   4.4875 5.285357 7.995100 
1 1 1   32   12    0 f   33.435   2.6837   11.521   1.2676   11.793   2.4945   11.240   2.5774   33.865   3.6829   33.005   3.9045 0.8597603 5.367430 
1 1 1   32   12    1 o   13.470   4.0548   0.3454   1.3446   0.6390   2.4299  -0.0184   3.0106   13.250   5.5226   13.690   5.9386 -0.4393282 8.109587 
1 1 1   32   12    2 o   19.238   4.0213   4.0410   1.1920   4.9152   2.3286   3.1242   2.4422   21.084   5.4747   17.391   5.8916 3.692270 8.042614 
1 1 1   32   12    3 o   87.488   1.6259   77.269   2.0041   81.583   4.2793   73.470   3.7693   89.739   2.3843   85.237   2.2111 4.501961 3.251735 
1 1 1   32   12    4 o   36.956   2.2515   13.958   1.1714   12.024   2.2333   16.091   2.4637   34.248   3.2606   39.664   3.1057 -5.416428 4.502985 
1 1 1   32   12    5 o   70.265   1.7105   50.141   1.6941   48.909   3.5205   51.284   3.2655   69.382   2.5371   71.148   2.2949 -1.766411 3.420997 
1 1 1   32   12    6 o   19.684   3.7630   4.2201   1.1964   1.5606   2.4607   6.7369   2.3286   14.550   5.7424   24.818   4.8647 -10.26822 7.525962 
1 1 1   32   12    7 o   44.219   1.9218   19.975   1.2002   19.206   2.4330   20.724   2.3685   43.349   2.8063   45.090   2.6264 -1.740490 3.843645 
1 1 1   32   12    8 o   27.804   2.5995   8.1436   0.9963   9.3204   1.8801   6.8168   2.1197   30.116   3.1214   25.491   4.1577 4.624710 5.198958 
1 1 1   32   12    9 f   19.072   3.6037   4.1168   1.0162   2.6696   2.5221   5.0934   1.7019   16.414   5.9507   21.729   4.0667 -5.315397 7.207488 
1 1 1   32   12   10 o   46.596   2.1790   22.470   1.4236   20.696   2.9737   24.100   2.7310   44.711   3.3255   48.482   2.8165 -3.770939 4.357942 
1 1 1   32   12   11 o   52.165   1.8248   27.840   1.3448   29.414   2.6972   26.275   2.6819   53.666   2.5129   50.664   2.6467 3.002598 3.649662 
1 1 1   32   12   12 o   26.850   2.9546   7.5552   1.0935   8.5402   2.5958   6.8383   1.8893   28.170   4.6074   25.530   3.7001 2.639713 5.909226 
1 1 1   32   12   13 o   17.731   3.9791   3.5448   1.1050   3.1642   1.9876   4.0212   2.4883   16.793   5.3013   18.668   5.9356 -1.874708 7.958292 
1 1 1   32   12   14 o   23.262   3.2407   6.1037   1.0017   5.2408   2.3409   6.7492   1.7510   21.182   5.4840   25.342   3.4548 -4.160330 6.481486 
1 1 1   32   12   15 f   12.921   3.7926   0.4478   1.2227  -1.4100   2.4484   2.3009   2.4422   10.578   4.8934   15.264   5.7957 -4.685681 7.585166 
1 1 1   32   12   16 o   17.775   3.6535   3.5997   1.0283   5.2408   2.1166   2.0490   1.9999   21.265   5.0460   14.285   5.2850 6.980124 7.307034 
1 1 1   32   12   17 o   17.755   4.2252   3.6573   1.2534   4.7862   2.7709   2.7249   2.2886   19.733   6.2625   15.776   5.6735 3.957526 8.450301 
1 1 1   32   12   18 o   31.171   3.3487   11.103   1.4251   10.036   2.9553   12.098   2.7525   29.170   5.2576   33.172   4.1489 -4.002094 6.697449 
1 1 1   32   12   19 o   11.761   3.4915   0.7565   0.9586   0.9185   1.6220   0.5222   2.3439   11.350   4.5938   12.171   5.2594 -0.8214903 6.983098 
1 1 1   32   12   20 o   45.779   2.4076   22.712   1.4581   22.361   3.6250   22.948   2.4392   44.765   4.0489   46.794   2.6063 -2.028702 4.815207 
1 1 1   32   12   21 f   15.203   4.2030   2.0185   1.4417   3.6280   2.3040  -0.6728   3.8523   17.068   5.7225   13.337   6.1575 3.730891 8.406045 
1 1 1   32   12   22 o   23.206   3.4452   6.6523   1.1371   3.8185   2.2395   9.5754   2.3101   17.212   5.6418   29.201   3.9556 -11.98860 6.890327 
1 1 1   32   12   23 o   30.607   3.2669   10.903   1.3570   14.457   3.0781   8.1009   2.4269   35.380   4.3502   25.834   4.8752 9.545116 6.533849 
1 1 1   32   13    0 o   14.115   3.8091   0.7707   1.2245   3.1611   2.2917  -1.9722   2.6296   17.354   5.7072   10.876   5.0463 6.478406 7.618196 
1 1 1   32   13    1 o   75.371   1.7231   57.027   1.8124   63.566   4.1165   51.883   3.2379   79.125   2.6012   71.617   2.2605 7.507896 3.446233 
1 1 1   32   13    2 o   28.506   3.1332   8.6342   1.2230   9.2774   2.3531   7.9380   2.5467   29.930   3.9311   27.081   4.8801 2.848240 6.266480 
1 1 1   32   13    3 o   59.727   1.8903   36.461   1.5650   34.551   3.4652   38.034   2.8539   58.173   2.9784   61.280   2.3285 -3.107548 3.780593 
1 1 1   32   13    4 o   21.533   3.8452   5.1003   1.1320   5.3576   2.8170   4.9275   1.8924   21.788   6.1794   21.278   4.5779 0.5095901 7.690350 
1 1 1   32   13    5 o   26.240   3.5911   7.4697   1.2732   7.4957   2.9245   7.4496   2.2548   25.809   5.8064   26.670   4.2273 -0.8608093 7.182259 
1 1 1   32   13    6 o   18.927   3.4658   3.9277   0.9805   2.2671   1.9016   5.6955   2.0244   15.002   5.1932   22.853   4.5909 -7.850422 6.931515 
1 1 1   32   13    7 o   63.375   1.7738   40.504   1.5664   44.756   3.5727   37.183   2.7894   66.224   2.6975   60.527   2.3042 5.697166 3.547649 
1 1 1   32   13    8 o   71.584   1.6723   52.126   1.6598   51.643   3.7325   52.513   2.9891   71.153   2.6229   72.015   2.0753 -0.8617249 3.344584 
1 1 1   32   13    9 o   72.622   1.6593   53.347   1.6956   59.935   3.6741   47.702   3.1488   76.737   2.3939   68.507   2.2982 8.230515 3.318511 
1 1 1   32   13   10 f   41.960   2.1699   18.201   1.2818   16.334   2.5713   20.057   2.5559   39.737   3.2353   44.182   2.8925 -4.444431 4.339788 
1 1 1   32   13   11 o   16.613   4.0048   2.7615   1.2057   1.0998   2.4269   4.4022   2.3962   13.622   5.5815   19.603   5.7447 -5.981672 8.009674 
1 1 1   32   13   12 o   27.143   3.2059   8.1009   1.1823   9.4280   2.3224   6.7246   2.4084   29.877   3.8867   24.408   5.0996 5.468594 6.411839 
1 1 1   32   13   13 o   26.281   3.5264   7.8042   1.2692   11.302   2.7064   4.7155   2.3900   32.487   4.1655   20.075   5.6912 12.41160 7.052739 
1 1 1   32   13   14 o   13.659   3.6953   1.2178   1.0997  -0.6605   2.2211   3.0597   2.1780   10.785   4.8648   16.533   5.5638 -5.747255 7.390696 
1 1 1   32   13   15 o   13.316   3.7546   1.1219   1.1321  -0.3471   2.5068   2.3316   2.0644   11.727   5.2329   14.905   5.3856 -3.177981 7.509189 
1 1 1   32   13   16 o   21.107   4.2810   5.3566   1.3206   5.8890   3.0720   4.9551   2.3163   21.765   6.5363   20.449   5.5304 1.316137 8.562017 
1 1 1   32   13   17 o   37.323   2.3469   14.734   1.2377   15.575   2.5498   13.941   2.4054   38.354   3.3240   36.292   3.3139 2.061897 4.693748 
1 1 1   32   13   18 o   13.426   3.9883   0.3287   1.4278   2.5006   2.3531  -3.0228   3.6311   15.202   5.7110   11.650   5.5686 3.551790 7.976573 
1 1 1   32   13   19 o   47.756   2.3594   24.239   1.5833   27.980   3.4652   21.092   2.9153   51.072   3.3925   44.441   3.2800 6.630802 4.718844 
1 1 1   32   13   20 o   17.903   3.9660   3.9330   1.1170   2.5805   1.9538   5.7385   2.6081   14.832   5.2512   20.975   5.9449 -6.143069 7.932007 
1 1 1   32   13   21 o   25.203   3.8572   7.8967   1.3380   6.9427   3.0106   8.6600   2.4084   22.781   6.3647   27.626   4.3590 -4.845049 7.714338 
1 1 1   32   13   22 f   48.108   2.2911   24.846   1.5442   28.318   3.4499   22.032   2.7955   50.954   3.3853   45.262   3.0882 5.692272 4.582211 
1 1 1   32   13   23 o   47.408   4.3706   29.480   2.3599   27.031   6.4727   30.886   3.7140   41.931   8.0050   52.885   3.5114 -10.95388 8.741241 
1 1 1   32   14    0 o   57.762   1.8289   33.567   1.4571   36.326   3.4222   31.522   2.5375   59.710   2.8657   55.814   2.2732 3.896664 3.657774 
1 1 1   32   14    1 o   53.464   1.8640   28.949   1.4007   27.528   2.5989   30.609   3.0382   52.090   2.4946   54.837   2.7702 -2.746471 3.727900 
1 1 1   32   14    2 o   38.404   2.3224   15.094   1.2588   16.275   2.6481   14.024   2.3992   39.821   3.3250   36.987   3.2434 2.834137 4.644874 
1 1 1   32   14    3 o   75.603   1.6658   57.953   1.7790   57.717   3.6526   58.177   3.4683   75.423   2.4214   75.782   2.2883 -0.3587723 3.331620 
1 1 1   32   14    4 o   32.830   2.6614   11.411   1.1947   8.3927   2.4299   14.331   2.3501   28.289   4.2949   37.371   3.1443 -9.082319 5.322856 
1 1 1   32   14    5 o   35.023   2.2476   12.633   1.0969   12.359   2.4115   12.862   2.0122   34.576   3.4873   35.470   2.8364 -0.8943062 4.495131 
1 1 1   32   14    6 o   21.182   3.5790   4.8738   1.0390   6.2208   2.4515   3.8830   1.8033   23.608   5.3194   18.756   4.7897 4.852379 7.158010 
1 1 1   32   14    7 o   53.839   1.9440   29.799   1.4633   27.027   3.0781   32.311   2.7894   51.329   2.9984   56.349   2.4751 -5.020142 3.888025 
1 1 1   32   14    8 o   22.957   3.2882   5.8051   1.0500   7.9995   2.1535   3.7171   2.0490   27.654   3.8937   18.261   5.2999 9.392679 6.576413 
1 1 1   32   14    9 o   34.226   2.4537   12.357   1.1531   10.439   2.4945   14.005   2.1443   31.525   3.9563   36.926   2.9034 -5.401287 4.907390 
1 1 1   32   14   10 o   54.964   1.9823   31.048   1.5375   29.900   3.1457   32.145   3.0075   53.910   2.9176   56.018   2.6844 -2.108307 3.964640 
1 1 1   32   14   11 o   25.912   2.9503   7.3062   1.0286   6.3037   2.1995   8.1869   1.9323   23.803   4.7886   28.022   3.4479 -4.218241 5.900693 
1 1 1   32   14   12 o   25.416   3.6056   7.4283   1.2501   5.3852   2.6788   9.2160   2.3439   21.366   6.0149   29.465   3.9775 -8.098577 7.211111 
1 1 1   32   14   13 o   39.467   1.8608   15.876   1.0250   17.818   2.3286   14.349   1.8309   41.525   2.8038   37.409   2.4471 4.116249 3.721532 
1 1 1   32   14   14 o   19.525   4.0185   4.4397   1.1992   3.0904   2.2426   5.9904   2.5774   16.587   5.6457   22.463   5.7202 -5.875729 8.037069 
1 1 1   32   14   15 o   13.405   3.8162   1.3324   1.0639   0.8141   2.9092   1.6312   1.6773   13.780   5.9046   13.029   4.8361 0.7504368 7.632302 
1 1 1   32   14   16 o   47.422   2.2036   23.711   1.4575   21.295   3.0751   25.888   2.7709   44.887   3.4253   49.957   2.7733 -5.069530 4.407283 
1 1 1   32   14   17 o   12.854   4.0619  -0.0030   1.4339   0.5990   2.2579  -1.0506   3.9291   12.199   5.2136   13.509   6.2300 -1.310618 8.123711 
1 1 1   32   14   18 o   21.187   3.9009   5.2912   1.3307   9.6430   2.9553   1.7265   2.4207   28.390   5.3994   13.983   5.6316 14.40718 7.801815 
1 1 1   32   14   19 o   10.889   3.1199  -0.1938   0.8047  -2.0859   1.3302   2.7034   2.0367   6.5509   3.1870   15.227   5.3645 -8.676406 6.239804 
1 1 1   32   14   20 o   17.344   4.0500   3.7584   1.1532   3.4222   2.8017   3.9936   1.9599   16.664   6.2372   18.023   5.1680 -1.359354 8.100098 
1 1 1   32   14   21 f   10.343   3.4625  -2.0343   1.3576  -3.0597   2.6819  -0.9830   2.7494   9.5203   4.6040   11.165   5.1728 -1.645118 6.924921 
1 1 1   32   14   22 o   18.554   3.9032   4.4452   1.1190   5.3361   2.2456   3.5604   2.2303   20.448   5.4075   16.661   5.6302 3.786844 7.806367 
1 1 1   32   14   23 o   14.484   4.6121   1.7244   1.4946   2.8017   6.2024   1.3824   1.9692   16.622   7.7270   12.345   5.0379 4.276779 9.224260 
1 1 1   32   15    0 o   29.729   2.7635   9.1557   1.1545   7.6923   2.2149   10.749   2.4115   27.204   4.0710   32.253   3.7384 -5.049879 5.527063 
1 1 1   32   15    1 o   38.309   2.4009   15.275   1.2713   13.203   2.7279   17.083   2.3808   35.707   3.8199   40.912   2.9097 -5.205135 4.801885 
1 1 1   32   15    2 o   43.793   2.3835   19.743   1.4733   19.406   3.0351   20.060   2.8631   43.383   3.4981   44.204   3.2385 -0.8206482 4.767039 
1 1 1   32   15    3 o   16.542   3.5767   2.8852   0.9685   1.5944   2.0152   4.0796   1.8647   13.845   5.2623   19.239   4.8455 -5.393957 7.153389 
1 1 1   32   15    4 o   19.449   3.5613   4.1961   1.0767   6.3406   2.0736   1.8801   2.2395   24.194   4.4522   14.705   5.5597 9.488252 7.122666 
1 1 1   32   15    5 o   21.075   3.8507   4.9763   1.1515   5.1210   2.4791   4.8507   2.1504   21.290   5.7052   20.860   5.1732 0.4300861 7.701362 
1 1 1   32   15    6 o   16.285   4.0171   2.6731   1.1479   2.0367   2.6358   3.1642   2.0337   15.523   5.9857   17.047   5.3590 -1.524615 8.034122 
1 1 1   32   15    7 o   15.944   3.9088   2.6141   1.0790   2.4146   2.1565   2.8140   2.1596   15.541   5.5155   16.347   5.5403 -0.8060312 7.817612 
1 1 1   32   15    8 o   24.243   3.9217   6.6266   1.3202   8.3405   2.8324   5.1302   2.4730   27.287   5.3816   21.198   5.7060 6.088711 7.843462 
1 1 1   32   15    9 o   39.229   2.5920   16.049   1.4354   16.970   3.0106   15.209   2.7433   40.269   3.7380   38.189   3.5917 2.080624 5.183957 
1 1 1   32   15   10 o   42.266   2.2559   18.309   1.3154   20.054   3.0935   17.019   2.2886   43.838   3.5284   40.695   2.8119 3.142483 4.511795 
1 1 1   32   15   11 o   14.186   3.6273   1.2272   1.1261  -1.7357   2.5928   3.5021   1.9907   10.762   5.0001   17.610   5.2562 -6.848269 7.254523 
1 1 1   32   15   12 f   20.360   3.6849   4.7449   1.0720   3.7847   2.0337   5.8153   2.2671   18.169   5.2822   22.551   5.1393 -4.382179 7.369803 
1 1 1   32   15   13 o   34.397   2.7071   12.490   1.3059   14.027   2.8969   11.228   2.3777   36.215   3.9996   32.579   3.6492 3.635670 5.414154 
1 1 1   32   15   14 o   15.254   3.7398   2.1916   1.0989   0.2120   2.2149   4.1411   2.1811   11.750   5.0953   18.758   5.4757 -7.008563 7.479697 
1 1 1   32   15   15 o   15.722   4.3161   2.0189   1.4412   3.3270   2.2548  -0.2980   3.9936   17.007   5.6611   14.436   6.5167 2.571380 8.632221 
1 1 1   32   15   16 o   22.262   3.8207   5.6054   1.1548   8.4634   2.9553   3.7724   1.8954   26.569   5.7249   17.955   5.0612 8.614120 7.641370 
1 1 1   32   15   17 o   29.735   3.0322   9.4144   1.1906   14.617   3.0259   6.0395   1.9630   36.447   4.1511   23.023   4.4209 13.42467 6.064352 
1 1 1   32   15   18 o   39.498   2.3726   16.500   1.2766   15.495   2.1750   17.928   3.0904   38.428   2.8300   40.568   3.8090 -2.140404 4.745191 
1 1 1   32   15   19 o   11.425   3.6035  -0.6732   1.2407  -2.7371   2.3716   1.5913   2.6020   9.0695   4.3746   13.781   5.7274 -4.711834 7.206981 
1 1 1   32   15   20 o   27.458   3.3017   8.7986   1.2340   7.3175   2.4975   10.245   2.4392   24.533   5.2434   30.383   4.0140 -5.849886 6.603416 
1 1 1   32   15   21 o   16.222   4.4148   3.2745   1.4417   2.6696   2.9430   3.8554   2.8262   15.345   6.1972   17.099   6.2893 -1.753875 8.829529 
1 1 1   32   15   22 o   25.227   4.8665   9.6244   1.8796   7.6247   5.9843   10.540   2.7402   20.423   8.5975   30.030   4.5624 -9.607037 9.733060 
1 1 1   32   16    0 o   31.612   2.3617   10.263   1.0539   10.684   2.2057   9.8765   2.0183   32.211   3.4238   31.012   3.2540 1.198370 4.723497 
1 1 1   32   16    1 o   35.222   2.5780   12.645   1.2666   15.538   2.9000   10.402   2.2487   38.711   3.7457   31.732   3.5432 6.978586 5.156040 
1 1 1   32   16    2 o   14.115   3.8706   1.5269   1.0772   2.2057   2.5283   1.0230   1.8770   15.693   5.9149   12.537   4.9939 3.156726 7.741166 
1 1 1   32   16    3 o   41.470   2.1836   17.728   1.2710   20.370   2.5620   15.127   2.5221   44.623   2.8708   38.317   3.2911 6.305401 4.367208 
1 1 1   32   16    4 o   68.563   1.6902   47.687   1.6295   49.029   3.5021   46.519   3.0474   69.402   2.5230   67.724   2.2499 1.677505 3.380485 
1 1 1   32   16    5 f   22.170   3.9317   5.4969   1.2268   6.5003   2.6819   4.6510   2.2610   23.986   5.6725   20.353   5.4459 3.633162 7.863478 
1 1 1   32   16    6 o   37.671   2.1944   14.793   1.1442   17.040   2.1873   12.328   2.3992   40.847   2.6774   34.496   3.4776 6.350742 4.388858 
1 1 1   32   16    7 o   43.045   2.1888   19.076   1.3289   17.040   2.5774   21.243   2.7433   40.645   3.1707   45.446   3.0182 -4.801155 4.377529 
1 1 1   32   16    8 o   30.458   2.9279   9.8651   1.2441   8.0302   2.4730   11.723   2.5037   27.437   4.5066   33.478   3.7393 -6.041151 5.855896 
1 1 1   32   16    9 o   21.958   3.4790   5.4078   1.0594   4.3499   2.0767   6.5096   2.1627   19.603   5.2074   24.312   4.6148 -4.708961 6.957924 
1 1 1   32   16   10 o   14.053   3.8090   1.5427   1.0999   0.3287   2.6204   2.4207   1.8954   12.942   5.5763   15.163   5.1903 -2.220971 7.618014 
1 1 1   32   16   11 o   43.604   2.2551   19.569   1.3461   21.243   3.2256   18.371   2.3101   44.964   3.5868   42.243   2.7343 2.721268 4.510204 
1 1 1   32   16   12 o   54.719   1.9499   30.870   1.5071   32.904   3.1273   28.978   2.9092   56.449   2.7700   52.989   2.7451 3.459564 3.899796 
1 1 1   32   16   13 o   29.918   3.4299   9.9592   1.4120   11.671   3.0013   8.4388   2.6665   32.642   4.5973   27.193   5.0913 5.449604 6.859784 
1 1 1   32   16   14 o   19.446   3.4506   4.2951   0.9608   6.0611   2.1381   2.8539   1.7449   23.040   4.7982   15.852   4.9601 7.187381 6.901131 
1 1 1   32   16   15 o   17.181   4.0858   3.3300   1.2235   2.1012   2.8385   4.2609   2.1504   15.347   6.1324   19.015   5.4008 -3.668330 8.171617 
1 1 1   32   16   16 o   12.121   3.5709   0.2517   0.9933  -1.3210   1.6067   2.7986   2.6020   8.2438   3.8640   15.998   6.0063 -7.753792 7.141841 
1 1 1   32   16   17 o   32.948   2.5963   11.402   1.1660   14.137   2.9123   9.5754   1.9446   35.878   4.0586   30.019   3.2389 5.858940 5.192543 
1 1 1   32   16   18 o   32.960   2.7280   11.809   1.2457   12.764   2.8723   11.078   2.1995   33.824   4.2459   32.096   3.4265 1.728226 5.456071 
1 1 1   32   16   19 o   13.011   3.3276   1.5615   0.8630   0.1106   1.6988   3.0597   1.7541   10.111   4.4236   15.910   4.9722 -5.799114 6.655110 
1 1 1   32   16   20 o   31.839   3.3113   11.662   1.4817   12.847   3.2348   10.660   2.7341   33.138   4.8808   30.540   4.4762 2.598038 6.622541 
1 1 1   32   16   21 o   34.011   2.6598   12.854   1.2770   11.735   2.4852   14.036   2.6266   32.424   3.8324   35.597   3.6893 -3.172611 5.319595 
1 1 1   32   16   22 o   13.261   4.4723  -0.5812   1.8916   1.1090   5.8368  -1.3916   2.7986   15.734   7.3729   10.789   5.0644 4.945293 8.944694 
1 1 1   32   17    0 o   15.018   3.8912   2.0376   0.9803   2.6081   2.8324   1.7357   1.4991   16.733   6.2697   13.304   4.6105 3.429538 7.782403 
1 1 1   32   17    1 o   25.493   3.4181   7.2263   1.1530   5.8153   2.6419   8.3190   2.0459   22.653   5.8049   28.333   3.6105 -5.679804 6.836120 
1 1 1   32   17    2 o   63.072   1.7402   40.558   1.5427   38.680   3.2348   42.271   2.9491   61.600   2.6257   64.545   2.2846 -2.945168 3.480425 
1 1 1   32   17    3 f   80.249   1.7217   65.961   1.9300   58.672   4.0397   72.628   3.6956   75.843   2.6632   84.655   2.1827 -8.812431 3.443393 
1 1 1   32   17    4 o   30.889   2.7288   9.7891   1.1257   10.820   2.8692   9.1238   1.8524   31.982   4.4857   29.795   3.1086 2.187071 5.457532 
1 1 1   32   17    5 o   36.576   2.1400   13.660   1.0942   14.730   2.4484   12.795   1.9784   37.793   3.2392   35.359   2.7975 2.433453 4.280023 
1 1 1   32   17    6 o   18.821   3.8895   3.9228   1.0615   3.9905   2.7402   3.8799   1.7326   18.921   6.2407   18.721   4.6439 0.2000065 7.778973 
1 1 1   32   17    7 o   39.387   2.3093   15.847   1.2702   18.715   2.8938   13.603   2.2641   42.463   3.4075   36.310   3.1177 6.152664 4.618510 
1 1 1   32   17    8 f   43.987   2.2087   19.975   1.3718   19.470   2.6388   20.521   2.8570   43.448   3.0368   44.526   3.2082 -1.078228 4.417496 
1 1 1   32   17    9 f   20.037   3.9550   4.6268   1.2042   3.2717   2.5528   5.8368   2.2794   17.351   6.0161   22.724   5.1358 -5.373436 7.910076 
1 1 1   32   17   10 o   34.273   2.6295   12.584   1.1589   11.379   2.9522   13.363   1.9077   32.471   4.5459   36.076   2.6440 -3.604763 5.258933 
1 1 1   32   17   11 o   30.998   3.0823   10.629   1.2616   14.285   2.5958   7.1731   2.4545   36.857   3.5215   25.139   5.0597 11.71881 6.164548 
1 1 1   32   17   12 o   15.703   3.8193   2.6066   0.9717   3.3946   2.5344   2.1166   1.5759   17.331   5.9957   14.075   4.7327 3.255565 7.638552 
1 1 1   32   17   13 o   9.9338   3.1000  -1.2312   0.8985  -3.2195   1.5821   1.3824   2.0797   6.6685   3.2868   13.199   5.2570 -6.530507 6.199963 
1 1 1   32   17   14 o   17.655   3.8802   3.6098   1.1089   2.5344   2.6081   4.4052   1.9292   15.778   5.9897   19.531   4.9343 -3.752892 7.760409 
1 1 1   32   17   15 f   21.864   3.8560   5.6947   1.1864   5.7569   2.2426   5.6248   2.5190   22.169   5.1515   21.560   5.7389 0.6090107 7.711931 
1 1 1   32   17   16 o   13.005   3.7237   0.7660   1.1830  -1.4469   2.6481   2.5528   2.1381   10.836   5.0419   15.175   5.4811 -4.338239 7.447372 
1 1 1   32   17   17 o   26.528   3.5059   8.2893   1.2678   6.5925   2.6051   9.8980   2.4699   23.111   5.6708   29.945   4.1241 -6.833487 7.011825 
1 1 1   32   17   18 o   44.518   2.2690   21.268   1.4195   20.309   2.9706   22.146   2.7187   43.348   3.4265   45.688   2.9753 -2.340218 4.537953 
1 1 1   32   17   19 o   21.836   4.3660   6.2251   1.3978   6.7645   3.0628   5.7723   2.5713   22.458   6.4672   21.214   5.8670 1.244465 8.731944 
1 1 1   32   17   20 o   26.821   3.2191   8.2428   1.1757   10.767   2.7310   6.3345   2.0644   30.560   4.4682   23.081   4.6353 7.479267 6.438230 
1 1 1   32   17   21 o   21.134   4.2568   5.8228   1.2757   7.2776   3.2471   4.8814   2.1012   22.609   6.7059   19.659   5.2453 2.950222 8.513657 
1 1 1   32   17   22 o   15.801   4.9812   2.5068   1.9443   6.5833   5.6832   0.3871   2.9553   19.117   8.2242   12.484   5.6224 6.632955 9.962386 
1 1 1   32   18    0 o   53.418   1.8851   28.920   1.3868   30.523   3.2471   27.725   2.4207   54.573   2.9750   52.262   2.3160 2.311543 3.770172 
1 1 1   32   18    1 o   32.031   2.7966   10.729   1.2386   14.193   2.6542   7.6984   2.3224   37.008   3.5859   27.053   4.2924 9.955927 5.593215 
1 1 1   32   18    2 o   19.936   3.3988   4.3801   0.9764   6.2269   2.0459   2.6941   1.8678   23.965   4.4355   15.908   5.1510 8.056904 6.797542 
1 1 1   32   18    3 o   50.496   1.9775   26.137   1.4072   24.413   2.8692   27.795   2.7617   48.800   2.9398   52.192   2.6457 -3.392651 3.955033 
1 1 1   32   18    4 o   79.638   1.7629   64.612   1.9761   64.613   4.1841   64.610   3.7448   79.557   2.6296   79.720   2.3487 -0.1630707 3.525807 
1 1 1   32   18    5 o   71.850   1.5661   52.530   1.5782   50.829   3.3669   54.030   2.9706   70.667   2.3822   73.032   2.0338 -2.364891 3.132290 
1 1 1   32   18    6 o   28.818   3.3002   9.0684   1.2939   7.5817   2.6204   10.519   2.5559   26.036   5.2163   31.599   4.0442 -5.563017 6.600419 
1 1 1   32   18    7 o   54.612   1.7849   30.601   1.3493   29.285   3.0106   31.669   2.4453   53.401   2.8188   55.823   2.1902 -2.422058 3.569723 
1 1 1   32   18    8 o   24.275   3.5079   6.5867   1.1637   5.8030   2.5713   7.2346   2.1258   22.409   5.7175   26.142   4.0660 -3.732098 7.015828 
1 1 1   32   18    9 o   11.915   3.4778  -1.0829   1.1421  -4.4974   2.1873   2.6481   2.3900   7.7944   3.8472   16.035   5.7947 -8.240345 6.955565 
1 1 1   32   18   10 o   25.799   3.4183   7.5452   1.1949   9.3020   2.3040   5.6525   2.4822   29.601   3.8918   21.997   5.6208 7.604267 6.836603 
1 1 1   32   18   11 o   19.826   4.3323   4.6727   1.3310   4.6909   2.8907   4.6571   2.4668   19.799   6.4079   19.854   5.8322 -0.5479813E-01 8.664673 
1 1 1   32   18   12 o   39.810   2.3051   16.593   1.2956   15.335   2.4852   17.962   2.7064   38.243   3.2493   41.376   3.2705 -3.133102 4.610197 
1 1 1   32   18   13 o   21.682   4.3550   5.8067   1.4296   4.5742   3.3884   6.7062   2.4730   19.402   6.9108   23.961   5.3014 -4.559433 8.709941 
1 1 1   32   18   14 o   31.075   2.6277   10.292   1.1498   10.479   2.4392   10.125   2.1750   31.240   3.9039   30.909   3.5184 0.3313713 5.255407 
1 1 1   32   18   15 o   12.751   3.7851   0.9696   1.0366   1.7664   2.9215   0.5315   1.6067   14.791   6.1028   10.711   4.4791 4.080338 7.570138 
1 1 1   32   18   16 o   37.333   2.6166   15.471   1.3110   18.632   2.4361   11.787   2.8385   42.128   2.8913   32.538   4.3619 9.590172 5.233128 
1 1 1   32   18   17 o   42.984   2.5668   20.108   1.5443   16.856   3.0628   23.415   3.1150   39.199   3.9067   46.769   3.3302 -7.569668 5.133510 
1 1 1   32   18   18 o   37.079   2.5943   15.093   1.3474   12.359   2.5958   18.045   2.8017   33.380   3.8883   40.777   3.4353 -7.397415 5.188508 
1 1 1   32   18   19 o   32.368   3.4842   12.355   1.5008   11.701   3.3884   12.875   2.6941   30.657   5.7388   34.079   3.9527 -3.422653 6.968349 
1 1 1   32   18   20 o   11.153   3.6661  -1.0978   1.4011  -1.6374   2.6542  -0.4946   2.9676   10.397   4.8940   11.908   5.4598 -1.510875 7.332165 
1 1 1   32   18   21 o   31.173   5.1237   14.418   2.0388   13.953   6.1225   14.650   3.0566   26.658   9.3097   35.688   4.2825 -9.029472 10.24746 
1 1 1   32   19    0 o   18.574   4.0244   3.7992   1.1947   2.6419   2.6788   4.7309   2.1565   16.573   6.1195   20.575   5.2283 -4.001894 8.048810 
1 1 1   32   19    1 f   40.827   1.9789   16.932   1.1296   18.410   2.5313   15.741   2.0398   42.361   2.9878   39.292   2.5957 3.069450 3.957836 
1 1 1   32   19    2 o   44.538   2.1979   20.445   1.3722   24.398   2.8447   16.761   2.6511   48.780   2.9158   40.295   3.2896 8.484669 4.395876 
1 1 1   32   19    3 o   73.963   1.6701   55.955   1.7223   52.058   3.7079   59.336   3.2164   71.415   2.5960   76.511   2.1019 -5.096725 3.340269 
1 1 1   32   19    4 o   38.388   2.3782   15.222   1.2872   16.368   2.7371   14.205   2.4299   39.714   3.4461   37.061   3.2783 2.652523 4.756323 
1 1 1   32   19    5 o   38.247   2.4999   15.177   1.3404   15.938   2.9399   14.540   2.4637   39.022   3.7670   37.471   3.2875 1.550900 4.999766 
1 1 1   32   19    6 o   46.220   2.2010   22.078   1.4354   21.737   2.9676   22.398   2.7802   45.813   3.2387   46.627   2.9813 -0.8135567 4.401974 
1 1 1   32   19    7 o   15.067   3.9310   2.1800   1.1069   1.8463   2.1228   2.5436   2.3132   14.309   5.4120   15.826   5.7027 -1.517196 7.861938 
1 1 1   32   19    8 o   49.238   1.9278   24.111   1.2572   29.046   3.3423   21.135   2.0152   52.917   3.1581   45.559   2.2117 7.358070 3.855553 
1 1 1   32   19    9 o   41.590   2.0296   17.766   1.1808   19.120   2.6327   16.666   2.1412   42.924   3.0667   40.256   2.6594 2.667904 4.059203 
1 1 1   32   19   10 o   50.717   2.1087   26.852   1.4513   25.663   3.4068   27.734   2.5283   49.423   3.4467   52.012   2.4305 -2.589394 4.217406 
1 1 1   32   19   11 o   38.533   2.5696   15.632   1.3875   17.034   3.0751   14.478   2.5283   39.968   3.8469   37.097   3.4076 2.870960 5.139124 
1 1 1   32   19   12 o   28.500   3.0123   8.9657   1.1716   9.9348   2.2733   7.9350   2.4177   30.516   3.7247   26.484   4.7353 4.032425 6.024694 
1 1 1   32   19   13 o   27.535   3.5494   8.6837   1.3184   7.5878   2.8692   9.6154   2.4392   25.217   5.8055   29.853   4.0853 -4.636066 7.098890 
1 1 1   32   19   14 o   12.267   3.7346  -0.1866   1.2604   1.5913   2.0337  -3.0843   3.3147   13.393   5.2384   11.142   5.3244 2.251076 7.469276 
1 1 1   32   19   15 o   13.694   3.8104   1.6683   1.0737   1.1827   2.6604   1.9968   1.8002   13.605   5.7301   13.783   5.0244 -0.1781893 7.620888 
1 1 1   32   19   16 o   16.782   4.4228   3.2614   1.4361   2.3255   2.9430   4.1533   2.8047   15.383   6.2035   18.181   6.3057 -2.798838 8.845672 
1 1 1   32   19   17 o   16.354   3.9165   3.1905   1.0920   2.1596   2.0306   4.3899   2.3624   14.124   5.3054   18.583   5.7627 -4.459167 7.833012 
1 1 1   32   19   18 o   16.784   4.3535   3.4713   1.3472   4.0458   2.9123   2.9768   2.5068   17.712   6.3970   15.856   5.9068 1.855191 8.706985 
1 1 1   32   19   19 o   13.039   3.8333   1.3799   1.1365   1.1612   1.9722   1.6773   2.6819   12.200   5.0207   13.877   5.7939 -1.676714 7.666636 
1 1 1   32   19   20 o   17.135   4.1431   3.4473   1.3129   6.6079   2.9460   0.9062   2.3685   21.891   6.3555   12.379   5.3169 9.511421 8.286179 
1 1 1   32   19   21 o   16.297   5.0126   3.1557   2.0312   3.6188   5.7539   2.9030   3.1396   17.083   7.7571   15.511   6.3508 1.571107 10.02524 
1 1 1   32   20    0 o   13.011   3.5330   0.5728   1.0749  -2.1811   2.5098   2.6358   1.8801   10.272   4.8173   15.749   5.1693 -5.477141 7.065959 
1 1 1   32   20    1 o   55.354   1.8134   31.207   1.4167   32.849   2.9768   29.715   2.7034   56.715   2.6243   53.993   2.5034 2.722275 3.626873 
1 1 1   32   20    2 o   44.560   2.0444   20.111   1.2679   23.197   2.9276   17.753   2.2364   47.456   3.0846   41.663   2.6839 5.792210 4.088757 
1 1 1   32   20    3 o   50.870   2.0173   26.588   1.4400   26.140   3.0812   26.981   2.7034   50.370   3.0586   51.371   2.6312 -1.001228 4.034636 
1 1 1   32   20    4 o   42.068   2.2957   18.092   1.3391   24.238   3.0259   13.213   2.4023   48.452   3.1226   35.683   3.3662 12.76968 4.591483 
1 1 1   32   20    5 o   27.082   3.4195   9.6625   1.1237   3.1119   2.8938   13.821   1.8371   17.379   6.3668   36.785   2.4970 -19.40607 6.838988 
1 1 1   32   20    6 o   56.615   1.7274   33.129   1.3425   29.562   2.9860   36.044   2.4392   53.636   2.7836   59.594   2.0465 -5.957733 3.454897 
1 1 1   32   20    7 o   62.062   1.7025   39.380   1.4731   39.051   3.2502   39.653   2.6941   61.695   2.6341   62.429   2.1578 -0.7342033 3.405018 
1 1 1   32   20    8 o   21.821   3.9227   5.5995   1.2427   4.1011   2.6450   6.9274   2.3439   18.814   6.1313   24.828   4.8947 -6.013597 7.845459 
1 1 1   32   20    9 o   13.874   3.2971   1.5643   0.9039  -0.5407   1.8217   3.6372   1.7940   9.8761   4.4325   17.872   4.8823 -7.995813 6.594244 
1 1 1   32   20   10 o   14.698   4.0601   1.6638   1.2574   3.3393   2.7464   0.2488   2.3194   17.325   6.2166   12.072   5.2242 5.253192 8.120239 
1 1 1   32   20   11 o   26.892   2.6715   7.4424   0.9765   9.7997   2.4822   5.9136   1.6097   30.109   4.1219   23.675   3.3997 6.434664 5.343036 
1 1 1   32   20   12 o   17.167   4.2189   3.2841   1.3015   2.0859   2.8447   4.2947   2.3992   15.348   6.1364   18.986   5.7914 -3.638570 8.437750 
1 1 1   32   20   13 o   14.744   4.0393   2.0660   1.2030   1.8248   2.4545   2.2979   2.3593   14.413   5.7203   15.076   5.7046 -0.6633177 8.078609 
1 1 1   32   20   14 o   19.281   3.5472   4.4598   1.0807   2.0797   2.7249   6.0242   1.7910   14.956   5.9949   23.605   3.7936 -8.649606 7.094370 
1 1 1   32   20   15 o   30.383   2.5545   10.034   1.0702   9.1392   2.3531   10.780   1.9630   28.826   4.0816   31.941   3.0729 -3.114822 5.109041 
1 1 1   32   20   16 o   16.767   3.8952   2.8713   1.2862  -0.3226   2.6020   5.9935   2.5436   11.669   5.2642   21.865   5.7426 -10.19590 7.790368 
1 1 1   32   20   17 o   42.507   2.3394   19.574   1.3953   21.369   2.7218   17.685   2.8631   44.757   3.0406   40.257   3.5561 4.500160 4.678776 
1 1 1   32   20   18 o   17.996   4.5668   4.2053   1.4816   3.9322   3.3884   4.4175   2.6327   17.548   6.7825   18.444   6.1171 -0.8958626 9.133524 
1 1 1   32   20   19 o   60.673   2.1038   39.295   1.7936   40.698   3.8707   38.084   3.3423   61.441   3.1499   59.905   2.7897 1.536484 4.207681 
1 1 1   32   20   20 o   18.191   5.2654   4.4874   1.8463   8.6077   5.7539   2.5405   2.7187   21.432   8.6613   14.950   5.9900 6.481805 10.53082 
1 1 1   32   21    0 o   14.442   3.8759   1.6727   1.1357   0.5253   2.4975   2.6296   2.0828   13.026   5.5222   15.858   5.4403 -2.832022 7.751884 
1 1 1   32   21    1 o   17.674   3.6779   3.4840   0.9842   3.1427   2.0367   3.8031   1.9046   16.912   5.3693   18.436   5.0279 -1.524132 7.355892 
1 1 1   32   21    2 o   30.383   2.8717   9.6307   1.2210   11.234   2.7494   8.3497   2.1965   32.570   4.2208   28.196   3.8950 4.374285 5.743375 
1 1 1   32   21    3 f   18.383   3.6148   3.7825   1.0286   2.2610   2.1320   5.2009   1.9876   15.132   5.4725   21.633   4.7243 -6.500709 7.229642 
1 1 1   32   21    4 o   36.436   2.3500   13.450   1.1702   16.220   2.8907   11.566   1.9661   39.361   3.6721   33.511   2.9335 5.850292 4.699983 
1 1 1   32   21    5 o   12.184   3.5845   0.0442   1.1219  -1.9907   2.3531   1.8985   2.1443   9.9471   4.6648   14.422   5.4438 -4.474425 7.169074 
1 1 1   32   21    6 o   55.499   1.9104   31.971   1.4761   26.594   3.0198   37.113   2.8877   50.728   2.9765   60.270   2.3956 -9.542751 3.820770 
1 1 1   32   21    7 o   17.607   4.1771   3.4238   1.2249   4.5558   2.7218   2.4975   2.2272   19.671   6.2029   15.543   5.5961 4.127830 8.354187 
1 1 1   32   21    8 o   23.859   3.3671   6.4449   1.1343   10.423   2.4484   3.0106   2.1135   31.287   3.9128   16.431   5.4808 14.85590 6.734200 
1 1 1   32   21    9 o   42.153   2.4808   18.700   1.4610   19.092   3.2225   18.374   2.6726   42.368   3.8031   41.938   3.1864 0.4296989 4.961503 
1 1 1   32   21   10 o   16.828   4.0017   3.0392   1.1813   4.8906   2.5313   1.4193   2.2149   20.171   5.9025   13.486   5.4052 6.685022 8.003473 
1 1 1   32   21   11 o   57.735   2.0084   34.488   1.6132   35.918   3.6403   33.350   2.8969   58.595   3.1063   56.874   2.5468 1.721119 4.016869 
1 1 1   32   21   12 o   22.732   4.0889   6.2126   1.3076   6.0641   2.9430   6.3314   2.3531   22.136   6.3281   23.329   5.1798 -1.192833 8.177752 
1 1 1   32   21   13 o   29.941   2.7365   9.6768   1.1548   10.939   2.4238   8.5279   2.2057   31.840   3.8062   28.043   3.9327 3.796991 5.472992 
1 1 1   32   21   14 o   37.801   2.8633   16.241   1.4167   11.760   3.1457   19.913   2.5774   32.092   4.9011   43.511   2.9618 -11.41913 5.726531 
1 1 1   32   21   15 o   18.361   4.3527   4.1904   1.3454   5.4251   2.8600   3.0935   2.5405   20.451   6.3405   16.271   5.9651 4.180515 8.705413 
1 1 1   32   21   16 o   42.359   2.4340   19.410   1.4565   20.389   3.0228   18.500   2.8109   43.347   3.4868   41.372   3.3971 1.974564 4.868059 
1 1 1   32   21   17 f   13.397   4.2526   0.1198   1.6887   1.1643   2.9000  -1.3363   4.0427   13.669   5.8775   13.125   6.1478 0.5442581 8.505290 
1 1 1   32   21   18 o   41.839   2.4364   19.011   1.4348   21.956   3.0536   16.401   2.7064   44.932   3.3980   38.747   3.4924 6.184681 4.872731 
1 1 1   32   21   19 f   14.177   4.3743   1.0367   1.7384   2.8662   3.2379  -1.0844   3.7540   15.731   6.4465   12.623   5.9145 3.108030 8.748637 
1 1 1   32   21   20 o   25.715   4.9863   9.6397   1.7213   11.167   5.7969   8.9948   2.4484   23.663   8.9453   27.768   4.4086 -4.105240 9.972696 
1 1 1   32   22    0 f   47.136   2.1111   22.686   1.3562   24.183   3.2717   21.627   2.3163   48.254   3.3901   46.018   2.5167 2.235901 4.222133 
1 1 1   32   22    1 o   17.633   3.8173   3.4454   1.0508   2.6911   2.0122   4.2701   2.1995   15.884   5.3478   19.381   5.4486 -3.496738 7.634512 
1 1 1   32   22    2 f   12.611   3.7769   0.5057   1.1554   0.0737   2.6542   0.8387   2.0459   12.749   5.5537   12.474   5.1203 0.2743607 7.553861 
1 1 1   32   22    3 o   54.709   1.9247   30.688   1.4601   31.015   3.3024   30.428   2.6173   54.812   3.0125   54.606   2.3966 0.2061272 3.849496 
1 1 1   32   22    4 o   20.379   3.9388   4.8142   1.1673   3.9936   2.8539   5.3821   1.9753   18.767   6.3688   21.991   4.6361 -3.223434 7.877516 
1 1 1   32   22    5 o   19.820   4.0889   4.5410   1.2122   5.2040   2.6173   3.9690   2.2579   21.047   5.9522   18.592   5.6077 2.454424 8.177753 
1 1 1   32   22    6 o   27.266   3.1323   8.1484   1.1708   8.9948   2.3009   7.2714   2.3839   29.081   3.9561   25.451   4.8573 3.629580 6.264538 
1 1 1   32   22    7 o   35.034   2.5918   12.850   1.2707   14.672   2.8570   11.391   2.2886   37.153   3.8448   32.915   3.4766 4.238556 5.183557 
1 1 1   32   22    8 o   67.414   1.7879   46.826   1.6988   42.833   3.4161   50.777   3.3792   64.457   2.6499   70.370   2.4010 -5.912567 3.575840 
1 1 1   32   22    9 o   23.813   3.6848   6.9526   1.2556   3.5267   2.8938   9.5785   2.2180   17.625   6.3756   30.001   3.6965 -12.37626 7.369700 
1 1 1   32   22   10 o   24.015   3.4134   6.5941   1.1373   4.4360   2.2149   8.8719   2.3378   19.366   5.4751   28.664   4.0779 -9.298420 6.826882 
1 1 1   32   22   11 o   27.715   3.6594   8.8498   1.3412   8.2145   3.1519   9.3204   2.3347   25.987   6.1519   29.443   3.9648 -3.456123 7.318817 
1 1 1   32   22   12 o   21.148   3.6555   5.3155   1.0526   4.8384   2.6604   5.6279   1.7418   19.783   6.1115   22.514   4.0124 -2.731243 7.310957 
1 1 1   32   22   13 o   14.832   4.2054   2.0571   1.3404   2.0490   2.8262   2.0644   2.5498   14.968   6.0615   14.695   5.8309 0.2724752 8.410790 
1 1 1   32   22   14 o   16.859   3.9535   3.3500   1.0883   4.4452   2.4914   2.5006   1.9323   18.843   5.9331   14.875   5.2267 3.967134 7.906969 
1 1 1   32   22   15 o   44.994   2.3829   21.752   1.5017   22.017   3.2655   21.525   2.7802   44.996   3.6287   44.991   3.0897 0.4756927E-02 4.765865 
1 1 1   32   22   16 o   14.609   3.9305   2.3417   1.1344   1.8555   2.3255   2.8047   2.2149   13.830   5.5405   15.387   5.5767 -1.557220 7.861054 
1 1 1   32   22   17 o   26.263   3.8873   8.4097   1.4394   12.936   3.2747   4.8599   2.5682   33.227   4.9278   19.299   6.0133 13.92801 7.774561 
1 1 1   32   22   18 o   17.495   4.4447   4.0880   1.4007   3.9659   3.1795   4.1841   2.5037   17.216   6.5906   17.773   5.9653 -0.5569916 8.889359 
1 1 1   32   22   19 o   15.706   4.8648   2.3810   1.7664   5.5818   5.3053   0.7834   2.6481   18.800   8.0119   12.613   5.5205 6.186283 9.729673 
1 1 1   32   23    0 o   25.993   3.2560   7.4695   1.1261   6.5587   2.5375   8.1961   2.0244   23.996   5.4155   27.989   3.6164 -3.993359 6.512040 
1 1 1   32   23    1 o   11.452   3.5288  -0.1023   1.0825   0.4762   1.9937  -0.7895   2.3685   11.783   4.9615   11.121   5.0194 0.6625357 7.057698 
1 1 1   32   23    2 o   10.831   3.6086  -2.4252   1.4190  -2.7218   2.6941  -2.0951   2.9983   10.242   4.8625   11.420   5.3332 -1.177603 7.217124 
1 1 1   32   23    3 o   15.977   4.1925   2.3151   1.3271   3.4867   2.2548   0.6390   3.2256   17.581   5.6564   14.373   6.1898 3.207892 8.384953 
1 1 1   32   23    4 o   45.379   2.0933   21.642   1.3004   18.540   2.8570   24.235   2.3869   42.107   3.3925   48.651   2.4531 -6.544918 4.186526 
1 1 1   32   23    5 f   26.794   2.8409   7.6368   1.0717   8.1193   2.3009   7.2161   2.0060   27.514   4.1814   26.074   3.8467 1.439478 5.681707 
1 1 1   32   23    6 o   35.808   2.6246   13.986   1.2512   10.887   2.8017   16.487   2.2610   31.694   4.4199   39.923   2.8317 -8.229912 5.249199 
1 1 1   32   23    7 o   38.676   2.4103   15.584   1.2936   17.108   2.9860   14.420   2.2825   40.147   3.7188   37.204   3.0675 2.943123 4.820672 
1 1 1   32   23    8 o   29.045   2.4917   8.8336   0.9944   9.6768   2.3624   8.2207   1.7172   30.031   3.9332   28.059   3.0601 1.972260 4.983443 
1 1 1   32   23    9 o   23.678   3.8250   6.3989   1.2458   9.4003   2.9676   4.2271   2.1473   28.415   5.4164   18.941   5.4025 9.473772 7.650072 
1 1 1   32   23   10 o   18.034   3.4219   3.5830   1.0111   1.0906   1.9384   6.3007   2.1135   12.456   5.0300   23.613   4.6408 -11.15621 6.843830 
1 1 1   32   23   11 o   20.818   3.7518   5.2315   1.2109   2.8416   2.8692   6.9765   2.0951   16.332   6.2583   25.304   4.1399 -8.972122 7.503627 
1 1 1   32   23   12 o   12.487   3.5160  -0.1795   1.0998  -3.1979   2.0091   3.4714   2.4299   7.9230   3.8666   17.052   5.8736 -9.128839 7.032065 
1 1 1   32   23   13 o   13.275   4.1515  -0.7286   1.6994   2.1166   2.9983  -4.4513   3.9229   15.187   6.2101   11.364   5.5112 3.822704 8.302930 
1 1 1   32   23   14 o   17.142   4.0015   3.5982   1.1267   3.2840   2.1965   3.9291   2.3132   16.495   5.5873   17.790   5.7297 -1.295025 8.002958 
1 1 1   32   23   15 o   13.183   3.7808   0.7743   1.2589  -1.9077   2.7034   3.1119   2.3562   10.389   4.9043   15.977   5.7556 -5.588776 7.561688 
1 1 1   32   23   16 o   45.106   2.5255   22.023   1.6028   23.876   3.4683   20.432   2.9798   46.717   3.7120   43.495   3.4255 3.222084 5.051078 
1 1 1   32   23   17 o   28.896   3.5605   10.222   1.3766   6.8321   2.7034   13.738   2.8047   22.843   5.8830   34.950   4.0125 -12.10743 7.121055 
1 1 1   32   23   18 o   17.092   4.3382   3.6845   1.4532   1.6497   3.1549   5.4221   2.6941   14.224   6.1234   19.960   6.1469 -5.736530 8.676464 
1 1 1   32   23   19 o   13.624   4.4668  -0.7148   1.7618   5.2900   4.9643  -4.0182   2.7310   18.269   7.7668   8.9786   4.4141 9.290192 8.933517 
1 1 1   32   24    0 o   14.859   3.9203   1.9986   1.1348   1.0199   2.6450   2.7341   1.9876   13.838   5.7642   15.879   5.3150 -2.041495 7.840641 
1 1 1   32   24    1 o   42.232   2.1728   18.706   1.2724   14.850   2.5713   22.484   2.5190   37.697   3.4104   46.766   2.6932 -9.068539 4.345602 
1 1 1   32   24    2 o   13.110   4.0090   0.2932   1.3583   0.9216   2.3562  -0.5622   3.2072   13.131   5.4533   13.090   5.8779 0.4131317E-01 8.017941 
1 1 1   32   24    3 o   12.266   3.6215   0.6299   1.0606   1.2349   2.0275  -0.0338   2.2241   12.973   5.1831   11.558   5.0591 1.414297 7.242907 
1 1 1   32   24    4 o   47.123   2.1115   22.636   1.3252   25.221   3.4068   20.991   2.1688   48.979   3.4779   45.268   2.3956 3.710945 4.223080 
1 1 1   32   24    5 o   15.169   3.6627   2.4855   0.9459   2.2487   1.8586   2.7310   1.9261   14.619   5.1270   15.719   5.2322 -1.099782 7.325470 
1 1 1   32   24    6 o   41.537   2.3557   18.151   1.3771   17.440   2.8692   18.807   2.6481   40.632   3.5308   42.443   3.1195 -1.811565 4.711480 
1 1 1   32   24    7 o   17.172   4.3211   3.2366   1.2751   4.5281   3.1457   2.3562   2.1443   19.319   6.6802   15.025   5.4829 4.294500 8.642192 
1 1 1   32   24    8 o   25.799   3.8510   7.8839   1.3487   6.5126   3.1058   8.9364   2.3839   22.864   6.4895   28.734   4.1481 -5.870224 7.702013 
1 1 1   32   24    9 o   23.667   4.0226   6.7742   1.3443   5.3422   2.9153   7.9995   2.4945   20.817   6.3909   26.516   4.8869 -5.698889 8.045227 
1 1 1   32   24   10 o   26.123   3.7011   8.0033   1.3231   6.7738   2.8416   9.0747   2.4760   23.476   6.0229   28.770   4.3031 -5.293804 7.402161 
1 1 1   32   24   11 o   20.339   4.1467   5.0105   1.2335   6.4850   2.9153   3.9291   2.1381   22.622   6.2431   18.056   5.4591 4.566036 8.293306 
1 1 1   32   24   12 o   12.406   3.8084   0.5040   1.2087   0.9861   2.8017   0.1382   2.1258   13.534   5.7967   11.277   4.9410 2.256798 7.616750 
1 1 1   32   24   13 o   13.040   4.0603  -0.1469   1.5424   1.7295   2.6020  -2.8785   3.7878   14.151   5.7856   11.929   5.6984 2.222055 8.120670 
1 1 1   32   24   14 o   31.004   3.1482   11.161   1.1685   10.248   3.1212   11.707   1.8678   28.706   5.6374   33.303   2.8042 -4.597029 6.296330 
1 1 1   32   24   15 o   26.919   2.9839   8.0617   1.1233   9.1115   2.5283   7.2223   2.0214   28.305   4.4662   25.533   3.9584 2.772081 5.967890 
1 1 1   32   24   16 o   34.789   3.5129   14.768   1.5576   10.644   3.3731   18.306   2.8938   28.652   6.0714   40.925   3.5355 -12.27264 7.025783 
1 1 1   32   24   17 o   13.102   3.8222   1.4344   1.1639   0.7250   2.4023   2.1012   2.2579   12.213   5.3016   13.991   5.5073 -1.777433 7.644441 
1 1 1   32   24   18 o   15.518   4.8972   1.8179   1.7997   6.9458   5.6033  -0.6083   2.6511   19.848   8.3356   11.189   5.1427 8.658893 9.794341 
1 1 1   32   25    0 o   39.293   2.4147   16.205   1.2717   16.002   3.0996   16.346   2.1565   38.751   3.9994   39.836   2.7068 -1.084927 4.829307 
1 1 1   32   25    1 o   25.955   3.2431   7.3464   1.1333   11.250   2.6051   4.3407   2.0060   32.465   4.0121   19.444   5.0965 13.02116 6.486254 
1 1 1   32   25    2 f   33.181   2.7601   12.206   1.1916   8.9917   2.7218   14.709   2.1197   28.640   4.7518   37.723   2.8096 -9.082859 5.520226 
1 1 1   32   25    3 o   25.305   3.1882   7.2324   1.0833   5.0596   2.2057   9.3297   2.1289   20.882   5.2763   29.729   3.5805 -8.847178 6.376496 
1 1 1   32   25    4 o   19.689   3.7191   4.5071   1.2276   1.2134   2.8078   7.0656   2.1811   14.198   5.9282   25.180   4.4926 -10.98234 7.438234 
1 1 1   32   25    5 o   57.014   1.9772   33.437   1.5538   35.697   3.6372   31.752   2.7126   58.444   3.1117   55.584   2.4401 2.859848 3.954356 
1 1 1   32   25    6 o   47.010   2.2245   22.980   1.4515   24.797   3.3331   21.578   2.5713   48.434   3.4409   45.586   2.8202 2.847618 4.448990 
1 1 1   32   25    7 o   12.182   3.5249   0.6821   1.0099  -0.4854   2.0122   1.8586   2.0275   10.403   4.6639   13.961   5.2866 -3.558221 7.049806 
1 1 1   32   25    8 o   15.305   4.1141   2.2022   1.2160   3.6342   2.8692   1.1489   2.1105   17.753   6.3557   12.856   5.2258 4.897049 8.228281 
1 1 1   32   25    9 o   13.863   3.8658   1.7061   1.1142   1.6681   2.2057   1.7449   2.2518   13.769   5.4359   13.957   5.4980 -0.1884165 7.731560 
1 1 1   32   25   10 o   18.689   4.0591   4.2505   1.1634   4.6264   2.5928   3.9444   2.1105   19.270   6.0496   18.108   5.4135 1.161427 8.118104 
1 1 1   32   25   11 o   17.811   3.7003   3.6371   1.1281   1.1766   2.2395   6.1348   2.2733   12.916   5.3372   22.707   5.1268 -9.791064 7.400650 
1 1 1   32   25   12 o   12.945   3.8658   0.9583   1.2239   0.3379   2.7034   1.4715   2.2364   12.590   5.5435   13.299   5.3894 -0.7096348 7.731529 
1 1 1   32   25   13 o   19.248   3.9404   4.6329   1.1931   2.8692   2.3163   6.5065   2.4607   15.594   5.6978   22.903   5.4445 -7.309370 7.880866 
1 1 1   32   25   14 o   13.105   4.1675  -0.2187   1.6794   1.4377   3.0075  -2.3132   3.8031   14.082   6.0177   12.128   5.7671 1.954064 8.334993 
1 1 1   32   25   15 o   17.582   3.8718   3.4780   1.3178   6.5864   2.4760  -0.0584   2.8170   22.974   5.4615   12.190   5.4895 10.78458 7.743577 
1 1 1   32   25   16 o   34.807   3.0456   13.817   1.4748   14.613   3.3239   13.182   2.6511   35.266   4.7126   34.347   3.8593 0.9188042 6.091241 
1 1 1   32   25   17 o   18.940   4.6276   4.5188   1.2059   6.3252   5.4528   4.0059   1.5483   19.482   8.2042   18.398   4.2838 1.083324 9.255268 
1 1 1   32   25   18 o   18.203   4.8150   4.5835   1.9218   1.1919   5.3330   6.4942   3.0044   15.249   7.1181   21.158   6.4862 -5.909604 9.630075 
1 1 1   32   26    0 o   17.732   4.1843   3.6034   1.2311   3.4099   2.6941   3.7663   2.2671   17.441   6.1673   18.022   5.6568 -0.5809898 8.368655 
1 1 1   32   26    1 o   32.002   2.5334   10.703   1.1321   13.517   2.5252   8.4173   2.0521   35.800   3.5268   28.204   3.6379 7.595881 5.066819 
1 1 1   32   26    2 o   37.505   2.3532   14.546   1.2203   16.709   2.8815   12.958   2.1166   39.719   3.6274   35.291   2.9988 4.428196 4.706433 
1 1 1   32   26    3 o   30.036   2.6455   9.6060   1.1233   9.2129   2.2118   10.012   2.2825   29.401   3.7614   30.670   3.7211 -1.268196 5.291032 
1 1 1   32   26    4 o   37.006   2.5820   14.116   1.3074   18.248   3.2502   11.336   2.1873   41.207   3.9437   32.805   3.3337 8.402084 5.163976 
1 1 1   32   26    5 o   43.113   2.2175   19.394   1.3381   20.346   2.9553   18.607   2.4453   43.930   3.3636   42.296   2.8907 1.633358 4.435096 
1 1 1   32   26    6 o   40.799   2.5332   17.869   1.3978   16.156   3.2256   19.178   2.4668   38.634   4.1745   42.964   2.8708 -4.330147 5.066376 
1 1 1   32   26    7 o   15.797   3.7604   2.3219   1.1687   4.7555   2.2518  -0.3041   2.4299   20.012   5.4710   11.582   5.1606 8.430679 7.520853 
1 1 1   32   26    8 o   26.085   3.4711   7.5729   1.2296   11.526   2.9399   4.7309   2.1135   32.203   4.5647   19.966   5.2304 12.23659 6.942105 
1 1 1   32   26    9 o   20.731   3.5251   4.9536   1.1662   8.4910   2.4668   1.7818   2.2118   27.599   4.4690   13.862   5.4527 13.73672 7.050131 
1 1 1   32   26   10 o   21.302   4.2773   5.6912   1.3140   5.7846   3.3485   5.6310   2.1627   20.832   6.8987   21.773   5.0585 -0.9417305 8.554542 
1 1 1   32   26   11 o   12.069   3.7991  -0.2976   1.3351   0.9247   2.1903  -2.2057   3.4191   12.419   5.2134   11.719   5.5275 0.6995945 7.598238 
1 1 1   32   26   12 o   10.072   3.2761  -1.5158   1.1449  -3.7970   2.5897   0.2918   2.0521   8.9515   4.3726   11.193   4.8797 -2.242005 6.552235 
1 1 1   32   26   13 o   14.022   3.4393   1.0255   1.0293  -2.0797   1.8186   5.0749   2.3716   8.1000   3.8882   19.943   5.6742 -11.84316 6.878537 
1 1 1   32   26   14 o   24.188   3.7168   7.0883   1.1340   6.9857   3.1672   7.1455   1.7664   22.681   6.5913   25.695   3.4372 -3.014347 7.433633 
1 1 1   32   26   15 o   19.409   3.9650   4.8537   1.3166   1.9507   2.7402   7.5387   2.5344   14.233   5.8940   24.586   5.3052 -10.35307 7.929963 
1 1 1   32   26   16 o   26.413   3.9323   8.8101   1.4146   8.6784   3.2471   8.9119   2.5068   25.155   6.4293   27.671   4.5295 -2.515932 7.864601 
1 1 1   32   26   17 o   17.925   5.1121   4.5239   1.7304   7.1823   5.6340   3.3454   2.4975   19.818   8.3425   16.032   5.9108 3.786072 10.22420 
1 1 1   32   27    0 o   12.976   3.6992   1.1330   1.0055   0.2335   2.8785   1.6159   1.5452   13.119   5.7487   12.834   4.6572 0.2854843 7.398472 
1 1 1   32   27    1 o   25.005   3.7791   7.1435   1.2674   8.8228   3.0198   5.9290   2.1842   27.302   5.7148   22.709   4.9466 4.592688 7.558261 
1 1 1   32   27    2 o   15.575   4.4745   1.6377   1.6426   3.4560   2.9891  -0.5806   3.6465   17.512   6.4647   13.638   6.1880 3.873837 8.948934 
1 1 1   32   27    3 o   30.933   2.9605   9.9133   1.2285   13.320   3.2410   7.8336   1.9784   34.729   4.6661   27.137   3.6451 7.591419 5.921088 
1 1 1   32   27    4 o   18.123   3.9067   3.4047   1.1075   6.8352   2.8938   1.2780   1.7940   23.722   6.0733   12.524   4.9157 11.19825 7.813370 
1 1 1   32   27    5 o   23.939   3.2268   6.2701   1.0585   8.3435   2.4484   4.6909   1.8647   27.611   4.4337   20.268   4.6895 7.342648 6.453626 
1 1 1   32   27    6 o   38.498   2.5039   15.402   1.2769   17.707   3.3393   13.975   2.0675   40.351   4.1378   36.645   2.8210 3.706348 5.007887 
1 1 1   32   27    7 o   13.293   3.6603   1.4496   1.0342   0.4055   2.2456   2.3409   1.9169   11.937   5.1529   14.649   5.1999 -2.711865 7.320626 
1 1 1   32   27    8 o   11.791   3.7899  -0.7703   1.3954   0.2243   2.8017  -1.7572   2.7802   12.722   5.6178   10.859   5.0885 1.862915 7.579739 
1 1 1   32   27    9 o   16.593   3.9674   3.2663   1.0964   3.5789   2.4361   3.0106   1.9937   17.184   5.8842   16.002   5.3232 1.182163 7.934773 
1 1 1   32   27   10 o   17.441   3.7573   3.6349   1.0555   2.0214   3.0659   4.4820   1.6097   15.070   6.2372   19.812   4.1914 -4.741641 7.514664 
1 1 1   32   27   11 o   9.4901   3.0061  -0.5804   0.8692  -1.7449   1.8770   0.4239   1.6189   8.5608   4.0617   10.420   4.4327 -1.858757 6.012164 
1 1 1   32   27   12 o   14.741   4.4052   1.5214   1.6637   3.2963   3.1396  -0.4792   3.5389   16.522   6.4972   12.960   5.9505 3.562140 8.810344 
1 1 1   32   27   13 o   29.256   2.9770   9.6064   1.2310   9.4157   2.4852   9.7935   2.4392   28.900   4.2997   29.613   4.1184 -0.7125397 5.953914 
1 1 1   32   27   14 o   33.699   3.1624   12.927   1.4731   14.915   3.4714   11.462   2.5590   35.471   4.8933   31.928   4.0074 3.542791 6.324836 
1 1 1   32   27   15 o   41.160   2.9312   19.341   1.6202   18.401   3.8308   20.029   2.8078   39.351   4.8674   42.968   3.2673 -3.617077 5.862317 
1 1 1   32   27   16 o   16.058   4.5930   2.9671   1.6542   1.4715   4.7739   3.7601   2.5313   15.295   6.9774   16.821   5.9750 -1.525905 9.186059 
1 1 1   32   28    0 o   15.379   3.7546   2.4581   1.0460   1.1796   2.0828   3.7478   2.1012   12.861   5.2054   17.897   5.4120 -5.036261 7.509102 
1 1 1   32   28    1 o   29.260   3.1226   9.1385   1.2633   11.572   3.0198   7.3882   2.1719   32.389   4.6617   26.132   4.1557 6.257429 6.245133 
1 1 1   32   28    2 o   37.679   2.3587   15.063   1.2133   14.030   2.7740   15.867   2.1565   36.221   3.8293   39.137   2.7551 -2.915527 4.717414 
1 1 1   32   28    3 o   36.990   2.5996   14.135   1.3100   17.781   3.2870   11.720   2.1780   40.592   4.0488   33.388   3.2617 7.204556 5.199244 
1 1 1   32   28    4 o   45.299   2.3903   21.421   1.5114   25.362   3.4529   18.352   2.6880   48.840   3.5350   41.758   3.2185 7.081459 4.780679 
1 1 1   32   28    5 o   12.455   3.7792   0.5339   1.1722  -0.2488   2.9798   1.0414   1.9323   12.646   5.6725   12.265   4.9954 0.3811378 7.558465 
1 1 1   32   28    6 o   28.716   3.4973   9.6338   1.3004   8.4787   3.0720   10.482   2.2548   26.192   5.9916   31.239   3.6091 -5.046270 6.994572 
1 1 1   32   28    7 o   10.094   3.1776  -0.3953   0.9352  -1.2196   1.9323   0.3779   1.8125   9.2815   4.3140   10.907   4.6667 -1.625828 6.355221 
1 1 1   32   28    8 o   20.060   4.0859   5.0524   1.2547   4.0212   2.7955   5.8921   2.2764   17.965   6.2892   22.154   5.2176 -4.188923 8.171720 
1 1 1   32   28    9 o   23.000   3.7679   6.3982   1.2106   8.1961   2.5897   4.8200   2.2733   26.264   5.1125   19.736   5.5362 6.528271 7.535742 
1 1 1   32   28   10 o   12.159   3.7786   0.4941   1.1675   0.7188   3.0720   0.3564   1.8831   13.410   5.9071   10.907   4.7137 2.503080 7.557297 
1 1 1   32   28   11 o   16.823   3.3175   3.4248   0.9118   1.5053   2.2180   4.7647   1.5483   13.158   5.3543   20.488   3.9184 -7.330667 6.634913 
1 1 1   32   28   12 o   11.976   3.7762  -0.0709   1.3101  -1.2012   3.0751   0.7680   2.2825   11.702   5.4401   12.250   5.2388 -0.5479908 7.552490 
1 1 1   32   28   13 o   30.624   2.7238   10.441   1.1762   10.654   2.4699   10.248   2.2456   30.789   4.0110   30.459   3.6863 0.3297462 5.447669 
1 1 1   32   28   14 f   12.561   4.0040  -0.5068   1.5646   2.1965   3.2686  -2.9891   3.0013   14.952   6.3270   10.169   4.9090 4.782675 8.008057 
1 1 1   32   28   15 o   13.934   4.3245   1.5238   1.2900   2.5221   4.7831   1.1551   1.7664   16.112   7.2079   11.757   4.7802 4.354808 8.648926 
1 1 1   32   28   16 o   21.599   4.6083   7.1557   1.8105   3.5328   4.9428   9.2498   2.8570   16.536   7.3643   26.661   5.5420 -10.12533 9.216676 
1 1 1   32   29    0 o   23.555   3.2778   6.8783   1.0193   3.2993   2.4330   9.4587   1.7541   16.970   5.8743   30.140   2.9100 -13.16967 6.555510 
1 1 1   32   29    1 o   27.655   2.9494   8.6149   1.0224   7.2806   2.4945   9.5416   1.7326   25.035   5.1584   30.275   2.8614 -5.240429 5.898848 
1 1 1   32   29    2 o   20.617   3.8619   4.9891   1.1562   6.9827   2.5989   3.3915   2.0828   24.222   5.4905   17.012   5.4326 7.210831 7.723885 
1 1 1   32   29    3 o   15.277   3.9764   2.4112   1.1319   1.5790   2.9891   2.9184   1.8217   14.657   6.1180   15.897   5.0811 -1.239923 7.952807 
1 1 1   32   29    4 o   61.099   2.0153   38.982   1.7143   39.745   3.8308   38.363   3.1027   61.372   3.1210   60.826   2.5505 0.5455780 4.030556 
1 1 1   32   29    5 o   15.969   3.7867   2.5678   1.1924  -0.3963   3.0597   4.4605   1.9538   12.552   5.6830   19.386   5.0058 -6.834866 7.573310 
1 1 1   32   29    6 o   20.160   3.8742   5.0403   1.1548   3.9199   2.8047   5.8245   1.9630   17.813   6.2932   22.506   4.5202 -4.693024 7.748308 
1 1 1   32   29    7 o   14.849   4.0354   2.2298   1.1825   1.6282   3.0628   2.6081   1.9261   14.607   6.1500   15.090   5.2264 -0.4828911 8.070777 
1 1 1   32   29    8 o   13.228   3.8413   1.0030   1.2309  -0.9400   3.0351   2.3286   2.0705   11.910   5.4861   14.546   5.3783 -2.635637 7.682669 
1 1 1   32   29    9 o   13.143   3.7281   1.3689   1.0894   2.7034   2.2917   0.1597   2.0767   15.240   5.6536   11.046   4.8612 4.193714 7.456164 
1 1 1   32   29   10 o   14.336   4.4262   1.0867   1.7310   2.0797   3.1273  -0.1444   3.8769   14.966   6.2531   13.707   6.2660 1.259391 8.852320 
1 1 1   32   29   11 o   19.209   3.8385   4.6247   1.0997   4.0427   2.3654   5.1302   2.0552   17.855   5.7983   20.563   5.0314 -2.708420 7.676923 
1 1 1   32   29   12 o   11.152   3.7864  -2.7563   1.6845  -3.8185   3.0259  -1.4223   3.8001   9.7846   4.7697   12.519   5.8819 -2.734322 7.572789 
1 1 1   32   29   13 o   23.395   3.8701   6.9544   1.2573   6.8782   2.6020   7.0257   2.4330   23.070   5.6717   23.721   5.2670 -0.6511765 7.740119 
1 1 1   32   29   14 o   25.360   4.9241   9.4115   1.6991   9.7597   6.1133   9.2774   2.3531   22.185   8.9433   28.534   4.1234 -6.348835 9.848147 
1 1 1   32   29   15 o   40.390   3.6224   19.225   1.8809   24.935   5.2808   16.067   2.9215   43.176   6.1154   37.603   3.8846 5.572243 7.244895 
1 1 1   32   30    0 o   14.717   4.0341   2.1141   1.1759   2.0275   2.8477   2.1750   2.0029   15.046   6.0880   14.389   5.2944 0.6572456 8.068152 
1 1 1   32   30    1 o   14.433   3.9711   1.9482   1.1078   3.0597   2.8047   1.2227   1.8309   16.508   6.2276   12.357   4.9292 4.150176 7.942246 
1 1 1   32   30    2 o   14.151   3.6844   1.8310   0.9835   3.7048   2.3593   0.4915   1.6865   17.497   5.7907   10.805   4.5572 6.692012 7.368880 
1 1 1   32   30    3 o   40.262   2.4530   17.105   1.2920   18.561   3.3946   16.211   2.0859   41.065   4.1332   39.459   2.6431 1.606026 4.906061 
1 1 1   32   30    4 o   28.812   3.1730   9.4141   1.2455   8.7890   2.6419   9.9717   2.3562   27.392   5.0086   30.232   3.8969 -2.839912 6.346039 
1 1 1   32   30    5 o   23.489   3.9835   6.6128   1.2494   7.9350   3.1795   5.7569   2.0582   24.806   6.3750   22.171   4.7782 2.635717 7.966910 
1 1 1   32   30    6 o   12.262   3.7625   0.4468   1.2199   1.0076   2.2487  -0.2181   2.6665   12.615   5.2885   11.909   5.3532 0.7062435 7.525015 
1 1 1   32   30    7 o   14.387   4.0805   1.9939   1.1949   2.9307   3.0536   1.3916   1.9630   16.092   6.3823   12.681   5.0862 3.410323 8.161078 
1 1 1   32   30    8 o   28.189   3.5217   9.2708   1.2665   10.325   3.3085   8.6170   2.0521   28.349   6.0175   28.030   3.6605 0.3185692 7.043396 
1 1 1   32   30    9 o   21.651   3.5827   5.9861   1.1703   2.9368   2.7740   8.2114   2.0244   15.907   6.1392   27.395   3.6950 -11.48761 7.165420 
1 1 1   32   30   10 o   24.470   4.2402   7.5160   1.4215   9.9748   3.4437   5.7876   2.4207   27.529   6.3751   21.411   5.5924 6.118307 8.480372 
1 1 1   32   30   11 o   19.015   3.6543   4.2698   1.2077   8.2852   2.5805   0.7373   2.2702   25.991   5.1472   12.038   5.1885 13.95325 7.308509 
1 1 1   32   30   12 o   17.337   4.0902   3.7382   1.0724   4.3407   3.4130   3.4621   1.5636   17.712   6.8152   16.961   4.5246 0.7518864 8.180390 
1 1 1   32   30   13 o   18.161   4.7729   4.4655   1.5742   4.2516   5.1825   4.5588   2.2610   17.654   7.7249   18.668   5.6078 -1.013323 9.545769 
1 1 1   32   30   14 o   26.390   4.3599   10.640   1.7172   5.8583   4.9060   13.216   2.6419   18.647   7.8139   34.134   3.8699 -15.48752 8.719719 
1 1 1   32   31    0 o   22.298   3.4780   5.7827   0.9794   5.6955   2.7617   5.8307   1.5176   21.168   6.1559   23.428   3.2387 -2.259962 6.955901 
1 1 1   32   31    1 o   15.661   3.8835   2.8002   1.0444   3.1519   2.4422   2.5375   1.8248   16.393   5.8643   14.930   5.0927 1.463383 7.766907 
1 1 1   32   31    2 o   15.969   3.6894   2.9272   1.0006   1.7818   2.5805   3.6526   1.6343   14.247   5.7828   17.691   4.5831 -3.443759 7.378743 
1 1 1   32   31    3 o   14.979   3.9456   2.4003   1.0618   2.5129   2.8846   2.3347   1.6804   15.581   6.1958   14.377   4.8870 1.203209 7.891178 
1 1 1   32   31    4 o   51.998   1.9336   28.557   1.3776   26.435   3.1150   30.241   2.4699   49.893   3.1217   54.103   2.2826 -4.210495 3.867203 
1 1 1   32   31    5 o   27.496   3.4568   8.7048   1.1696   9.4402   3.2195   8.2852   1.8371   27.209   6.0719   27.783   3.3061 -0.5737686 6.913634 
1 1 1   32   31    6 o   22.361   3.7148   6.0360   1.0902   6.7584   2.8723   5.5941   1.7572   22.626   6.1761   22.096   4.1296 0.5307751 7.429533 
1 1 1   32   31    7 o   10.703   3.5708  -1.9524   1.4214  -2.9000   2.8754  -1.0260   2.8109   10.089   4.8540   11.318   5.2385 -1.229712 7.141648 
1 1 1   32   31    8 o   11.993   3.5984   0.7880   1.0310   0.5499   2.5528   0.9492   1.7295   12.454   5.4359   11.532   4.7163 0.9217587 7.196710 
1 1 1   32   31    9 o   14.029   4.3905   0.9838   1.7001   0.9554   3.0413   1.0199   3.8554   13.524   5.9177   14.534   6.4873 -1.009520 8.780922 
1 1 1   32   31   10 o   34.238   2.8658   13.034   1.3284   14.540   3.2717   12.005   2.2364   35.272   4.6377   33.204   3.3677 2.068607 5.731510 
1 1 1   32   31   11 o   11.780   3.6732   0.3827   1.1922   0.3441   2.5068   0.4178   2.2733   11.938   5.2874   11.621   5.1004 0.3173285 7.346450 
1 1 1   32   31   12 o   16.832   4.7227   3.5379   1.5382   3.6557   5.3084   3.4898   2.1658   17.190   7.6443   16.475   5.5481 0.7146168 9.445466 
1 1 1   32   31   13 o   15.826   4.5064   2.3331   1.7593  -2.3654   5.8829   4.3377   2.5098   13.919   6.7498   17.733   5.9726 -3.813948 9.012837 
1 1 1   32   32    0 o   12.200   3.9886  -1.2528   1.6343  -2.4422   3.2532  -0.0522   3.2840   11.254   5.3433   13.146   5.9232 -1.891619 7.977174 
1 1 1   32   32    1 o   22.453   3.1836   5.6942   0.9050   6.1225   2.4515   5.4436   1.4346   22.287   5.5211   22.619   3.1713 -0.3315830 6.367108 
1 1 1   32   32    2 o   36.469   2.5252   14.198   1.1393   15.163   3.2502   13.677   1.7541   36.645   4.4347   36.292   2.4166 0.3529129 5.050384 
1 1 1   32   32    3 o   13.114   3.6282   1.6422   0.9501   1.6896   2.3378   1.6097   1.6005   13.637   5.5168   12.590   4.7139 1.046793 7.256482 
1 1 1   32   32    4 o   13.131   4.2215  -0.2668   1.7404   0.8571   3.0474  -1.7633   4.0581   13.462   5.9068   12.800   6.0328 0.6611986 8.443019 
1 1 1   32   32    5 o   13.844   3.9061   1.3221   1.2818  -1.3210   3.3331   2.9737   2.0828   12.002   5.6120   15.687   5.4346 -3.685788 7.812146 
1 1 1   32   32    6 o   23.074   3.4791   6.1382   1.0649   8.2975   2.6604   4.6971   1.7756   26.155   5.2707   19.993   4.5427 6.161909 6.958181 
1 1 1   32   32    7 o   14.461   4.3822   1.5529   1.6064   1.1182   3.2963   1.9661   3.1334   14.086   6.1621   14.837   6.2323 -0.7511625 8.764351 
1 1 1   32   32    8 o   13.436   3.6852   1.7190   1.0067   3.0751   2.3040   0.6666   1.7879   15.793   5.6913   11.079   4.6833 4.714033 7.370455 
1 1 1   32   32    9 o   34.884   2.8346   13.258   1.3349   16.816   3.4253   10.985   2.1873   38.080   4.4975   31.688   3.4513 6.391605 5.669126 
1 1 1   32   32   10 o   35.602   3.0568   14.425   1.4259   15.157   3.6557   13.956   2.3378   35.337   5.1726   35.867   3.2590 -0.5293961 6.113626 
1 1 1   32   32   11 o   14.354   4.7387  -0.4302   2.4477  -3.1273   5.6125   1.6558   4.3407   13.583   6.5887   15.125   6.8126 -1.542046 9.477475 
1 1 1   32   32   12 o   41.760   4.2592   22.965   1.9073   21.280   5.6648   23.820   2.8754   36.678   7.9462   46.841   3.0693 -10.16299 8.518403 
1 1 1   32   33    0 o   19.100   3.7368   4.3019   0.8828   4.3930   3.4038   4.2701   1.1919   18.153   6.8569   20.047   2.9728 -1.893869 7.473607 
1 1 1   32   33    1 o   16.106   3.9801   3.1247   1.1122   2.6757   2.8631   3.4099   1.8186   15.493   6.1689   16.718   5.0308 -1.225769 7.960156 
1 1 1   32   33    2 o   23.222   3.7042   6.5287   1.1522   6.7031   2.9092   6.4143   1.9077   22.443   6.2522   24.001   3.9743 -1.557514 7.408462 
1 1 1   32   33    3 o   17.097   3.8300   3.6146   1.0516   3.0966   2.4115   4.0151   1.8647   16.018   5.8176   18.175   4.9830 -2.156944 7.659946 
1 1 1   32   33    4 o   16.199   4.1309   3.0301   1.1016   4.0612   3.1979   2.4883   1.6804   17.771   6.6614   14.627   4.8870 3.144414 8.261779 
1 1 1   32   33    5 o   17.559   3.7585   3.8163   1.0637   2.5989   2.3009   4.8630   1.9784   15.079   5.6508   20.040   4.9571 -4.960556 7.516937 
1 1 1   32   33    6 o   14.187   4.0232   1.9832   1.0950   3.3178   3.1764   1.2810   1.6712   16.437   6.5125   11.938   4.7258 4.498090 8.046455 
1 1 1   32   33    7 o   11.567   3.9306  -2.6142   1.8169  -2.5528   3.2133  -2.6941   4.1810   10.849   5.1983   12.286   5.8970 -1.436582 7.861122 
1 1 1   32   33    8 o   18.851   4.1488   4.6746   1.2061   5.0934   2.7617   4.3499   2.1412   19.277   6.2652   18.426   5.4403 0.8505821 8.297555 
1 1 1   32   33    9 o   12.247   3.7098   0.8148   1.1527  -0.0276   2.7924   1.4070   1.9630   11.999   5.4312   12.494   5.0549 -0.4947329 7.419630 
1 1 1   32   33   10 o   22.203   4.5220   6.8976   1.4108   7.2346   4.4851   6.7430   2.0582   20.638   7.8488   23.769   4.4934 -3.130966 9.044048 
1 1 1   32   34    0 o   12.242   3.8636   0.6830   0.8393   0.3133   4.4913   0.7680   1.0322   14.814   6.7607   9.6699   3.7422 5.144382 7.727292 
1 1 1   32   34    1 o   25.264   4.3915   8.1844   1.2929   8.3005   4.7339   8.1408   1.7787   22.956   8.1693   27.571   3.2256 -4.614794 8.783044 
1 1 1   32   34    2 o   15.439   3.8110   2.7645   1.0008   2.4791   2.6880   2.9338   1.5944   15.157   5.9955   15.720   4.7064 -0.5633039 7.622061 
1 1 1   32   34    3 o   13.066   3.6445   1.1818   1.0894  -1.1121   2.9798   2.5037   1.7172   11.534   5.3594   14.599   4.9404 -3.064867 7.289078 
1 1 1   32   34    4 o   30.115   3.1089   10.119   1.2679   12.454   3.2041   8.5893   2.0982   32.394   4.9455   27.837   3.7687 4.557386 6.217839 
1 1 1   32   34    5 o   14.716   4.5356   1.7954   1.6314   1.4838   2.5283   2.3624   4.5988   13.372   5.6068   16.060   7.1311 -2.688237 9.071274 
1 1 1   32   34    6 o   14.900   4.5434   1.9832   1.7229   2.0183   3.0720   1.9384   3.9229   14.586   6.1511   15.214   6.6885 -0.6271467 9.086886 
1 1 1   32   34    7 o   11.800   3.8466  -1.1110   1.5308   0.6574   2.4730  -3.9844   4.0182   12.229   5.3437   11.371   5.5344 0.8575363 7.693154 
1 1 1   32   34    8 o   14.201   4.0173   2.1486   1.1283   2.8969   3.1427   1.7295   1.7603   15.604   6.3655   12.798   4.9024 2.806386 8.034526 
1 1 1   32   34    9 o   13.835   4.1309   1.5542   1.3172  -0.0983   4.5220   2.2333   1.8586   13.884   6.5030   13.786   5.0959 0.9769249E-01 8.261785 
1 1 1   32   35    0 o   25.117   4.4559   6.8251   0.8226   11.882   5.2961   5.8952   0.9738   26.326   8.6760   23.909   2.0365 2.416695 8.911839 
1 1 1   32   35    1 o   11.227   3.2992   0.8366   0.7159   0.3533   2.7034   1.0107   0.9738   12.310   5.4664   10.145   3.6957 2.165006 6.598426 
1 1 1   32   35    2 o   18.995   4.3440   4.5221   1.1335   5.6033   4.3499   4.1411   1.5329   19.179   7.6142   18.811   4.1841 0.3682251 8.688049 
1 1 1   32   35    3 o   34.099   2.4229   12.565   1.0454   13.219   2.8631   12.190   1.6466   34.059   4.2032   34.138   2.4116 -0.7954788E-01 4.845893 
1 1 1   32   35    4 o   14.891   3.8633   2.5410   1.0110   3.7816   2.6112   1.7572   1.6497   16.973   6.0645   12.808   4.7877 4.165610 7.726599 
1 1 1   32   35    5 o   12.722   4.2588  -1.1715   1.8848  -0.7956   2.9952  -1.8094   5.0842   11.676   5.4053   13.767   6.5827 -2.091859 8.517544 
1 1 1   32   35    6 o   13.755   4.3660   0.8695   1.7229   0.2028   3.0443   1.7388   3.9690   12.563   5.6796   14.947   6.6324 -2.384143 8.731908 
1 1 1   32   35    7 o   15.183   3.8315   2.0873   1.2536  -2.8692   4.5343   3.9813   1.7326   12.438   6.0102   17.927   4.7538 -5.489188 7.662968 
1 1 1   32   36    0 o   27.998   3.2874   7.4088   0.7567   13.618   3.8799   5.9044   0.9400   32.060   6.2747   23.936   1.9637 8.124548 6.574831 
1 1 1   32   36    1 o   41.061   2.9955   15.668   0.9885   27.203   5.3330   13.044   1.2134   46.414   5.7450   35.708   1.6991 10.70607 5.990993 
1 1 1   32   36    2 o   15.162   4.4352   1.7068   0.8633   7.9933   4.7155   0.2980   1.0568   21.723   8.0996   8.6013   3.6165 13.12167 8.870314 
1 1 1   32   36    3 o   14.967   3.7662   2.6264   0.9269   3.0321   2.7279   2.4177   1.4039   15.673   6.0799   14.260   4.4465 1.412502 7.532417 
1 1 1   32   36    4 o   28.673   3.1804   9.6717   1.1159   9.4863   2.9522   9.7843   1.7940   27.165   5.6238   30.181   2.9721 -3.015888 6.360873 
1 1 1   32   36    5 o   13.569   4.8069   0.0000   0.0000  ?   ?    2.1688   1.6374  ?   ?    13.569   4.8069      ?      ? 
1 1 1   32   37    0 o   36.468   4.9275   18.635   2.4319   21.295   5.3514   16.420   4.4575   38.499   7.2166   34.437   6.7113 4.061844 9.854969 
1 1 1   32   37    1 o   12.345   4.1718  -2.3294   2.0785  -4.1595   4.5097  -0.7649   3.8554   11.862   5.7898   12.828   6.0078 -0.9657450 8.343567 
1 1 1   32   37    2 o   19.938   5.5897   6.8099   2.3443   6.6539   3.7079   7.0779   6.3744   20.504   7.2366   19.372   8.5212 1.132261 11.17942 
1 1 1   32   37    3 o   36.990   8.2477   0.0000   0.0000  ?   ?    22.257   5.9443  ?   ?    36.990   8.2477      ?      ? 
1 1 1   33    0    0 o   59.688   2.3913   36.004   2.8447   36.004   2.8447   36.004   2.8447   59.688   2.3913   59.688   2.3913 0.000000 0.000000 
1 1 1   33    0    1 o   49.006   3.0265   24.518   2.9430   24.518   2.9430   24.518   2.9430   49.006   3.0265   49.006   3.0265 0.000000 0.000000 
1 1 1   33    0    2 o   17.369   7.4628   4.4913   2.6388   4.4913   2.6388   4.4913   2.6388   17.369   7.4628   17.369   7.4628 0.000000 0.000000 
1 1 1   33    0    3 o   20.457   6.5030   5.4313   2.3347   5.4313   2.3347   5.4313   2.3347   20.457   6.5030   20.457   6.5030 0.000000 0.000000 
1 1 1   33    0    4 o   18.888   6.2026   4.6787   2.0705   4.6787   2.0705   4.6787   2.0705   18.888   6.2026   18.888   6.2026 0.000000 0.000000 
1 1 1   33    0    5 o   43.204   3.2761   19.225   2.7986   19.225   2.7986   19.225   2.7986   43.204   3.2761   43.204   3.2761 0.000000 0.000000 
1 1 1   33    0    6 o   27.791   5.0925   8.6262   2.5620   8.6262   2.5620   8.6262   2.5620   27.791   5.0925   27.791   5.0925 0.000000 0.000000 
1 1 1   33    0    7 o   47.419   2.6542   22.914   2.5006   22.914   2.5006   22.914   2.5006   47.419   2.6542   47.419   2.6542 0.000000 0.000000 
1 1 1   33    0    8 o   42.090   2.7314   18.122   2.2794   18.122   2.2794   18.122   2.2794   42.090   2.7314   42.090   2.7314 0.000000 0.000000 
1 1 1   33    0    9 o   10.594   6.2437   1.5022   2.2118   1.5022   2.2118   1.5022   2.2118   10.594   6.2437   10.594   6.2437 0.000000 0.000000 
1 1 1   33    0   10 o   9.9891   6.0492   1.1858   2.1811   1.1858   2.1811   1.1858   2.1811   9.9891   6.0492   9.9891   6.0492 0.000000 0.000000 
1 1 1   33    0   11 o   10.381   5.8328   1.6005   1.8094   1.6005   1.8094   1.6005   1.8094   10.381   5.8328   10.381   5.8328 0.000000 0.000000 
1 1 1   33    0   12 o   16.142   7.5167   4.1380   2.6788   4.1380   2.6788   4.1380   2.6788   16.142   7.5167   16.142   7.5167 0.000000 0.000000 
1 1 1   33    0   13 o   7.2988   4.9507  -0.6973   2.0736  -0.6973   2.0736  -0.6973   2.0736   7.2988   4.9507   7.2988   4.9507 0.000000 0.000000 
1 1 1   33    0   14 o   48.084   2.7500   23.713   2.6266   23.713   2.6266   23.713   2.6266   48.084   2.7500   48.084   2.7500 0.000000 0.000000 
1 1 1   33    0   15 o   8.9208   5.6834   0.5745   2.1688   0.5745   2.1688   0.5745   2.1688   8.9208   5.6834   8.9208   5.6834 0.000000 0.000000 
1 1 1   33    0   16 o   42.363   3.1417   18.656   2.6327   18.656   2.6327   18.656   2.6327   42.363   3.1417   42.363   3.1417 0.000000 0.000000 
1 1 1   33    0   17 o   15.693   7.4477   4.0581   2.6388   4.0581   2.6388   4.0581   2.6388   15.693   7.4477   15.693   7.4477 0.000000 0.000000 
1 1 1   33    0   18 f   29.658   4.9235   9.9072   2.7095   9.9072   2.7095   9.9072   2.7095   29.658   4.9235   29.658   4.9235 0.000000 0.000000 
1 1 1   33    0   19 o   5.4258   3.8552  -1.6404   1.6343  -1.6404   1.6343  -1.6404   1.6343   5.4258   3.8552   5.4258   3.8552 0.000000 0.000000 
1 1 1   33    0   20 o   32.851   4.2069   11.950   2.6911   11.950   2.6911   11.950   2.6911   32.851   4.2069   32.851   4.2069 0.000000 0.000000 
1 1 1   33    0   21 o   27.551   6.0373   9.3174   2.9092   9.3174   2.9092   9.3174   2.9092   27.551   6.0373   27.551   6.0373 0.000000 0.000000 
1 1 1   33    0   22 o   33.868   2.7943   12.045   1.8678   12.045   1.8678   12.045   1.8678   33.868   2.7943   33.868   2.7943 0.000000 0.000000 
1 1 1   33    0   23 o   13.569   6.5666   3.1519   2.0613   3.1519   2.0613   3.1519   2.0613   13.569   6.5666   13.569   6.5666 0.000000 0.000000 
1 1 1   33    1    0 f   32.224   2.8832   10.739   1.3133   11.062   2.6173   10.414   2.6358   32.731   3.9983   31.718   4.1551 1.013407 5.766343 
1 1 1   33    1    1 o   18.753   3.9182   3.6103   1.1934   1.5544   2.2364   5.9627   2.5590   14.271   5.5114   23.235   5.5706 -8.963305 7.836322 
1 1 1   33    1    2 o   49.769   2.0738   25.238   1.4586   25.295   2.8600   25.178   2.9768   49.846   2.8689   49.691   2.9953 0.1548080 4.147521 
1 1 1   33    1    3 o   95.168   1.7254   91.728   2.3174   90.006   4.4452   93.604   4.8415   94.278   2.3575   96.058   2.5201 -1.780136 3.450858 
1 1 1   33    1    4 o   32.706   2.5670   10.988   1.1828   11.858   2.5344   10.227   2.2180   33.886   3.7396   31.527   3.5176 2.359430 5.134046 
1 1 1   33    1    5 o   30.009   3.1306   9.6773   1.2599   8.1807   2.6880   10.998   2.3716   27.377   5.0994   32.641   3.6328 -5.264528 6.261127 
1 1 1   33    1    6 o   68.597   1.7952   47.807   1.7395   49.674   3.6096   46.071   3.3577   69.868   2.5832   67.326   2.4936 2.542206 3.590388 
1 1 1   33    1    7 o   48.368   1.8830   23.871   1.2761   24.045   2.3747   23.670   2.7587   48.632   2.4414   48.103   2.8675 0.5296021 3.766021 
1 1 1   33    1    8 o   13.028   3.5528   1.0942   0.9826   2.1596   1.8094  -0.1720   2.1504   14.658   5.0666   11.398   4.9818 3.260390 7.105539 
1 1 1   33    1    9 o   24.527   3.4297   6.5147   1.1645   8.5002   2.5190   4.8077   2.1658   28.339   4.4445   20.716   5.2246 7.622477 6.859364 
1 1 1   33    1   10 o   45.568   2.3440   21.525   1.5033   24.370   3.0597   18.776   2.9553   48.610   3.1472   42.527   3.4746 6.083607 4.688039 
1 1 1   33    1   11 o   29.596   2.5625   9.2715   1.0473   10.706   1.9968   7.6892   2.2026   32.205   3.1001   26.987   4.0810 5.218811 5.124927 
1 1 1   33    1   12 o   20.708   4.4096   5.0080   1.4331   3.8461   3.2471   5.9259   2.5651   18.753   6.7566   22.663   5.6682 -3.909262 8.819293 
1 1 1   33    1   13 o   39.798   2.6296   16.758   1.4695   14.961   2.9891   18.497   2.8907   37.542   3.9809   42.055   3.4369 -4.512665 5.259290 
1 1 1   33    1   14 o   15.890   3.7903   2.6093   1.0343   1.3425   1.8647   4.1871   2.3224   12.843   5.0176   18.937   5.6824 -6.093967 7.580596 
1 1 1   33    1   15 o   42.403   2.6020   19.200   1.5322   24.026   3.1642   14.669   2.9706   47.840   3.3070   36.966   4.0181 10.87450 5.203982 
1 1 1   33    1   16 o   15.862   3.6862   2.8318   0.9517   2.7894   1.7633   2.8815   2.0675   15.708   4.9968   16.016   5.4208 -0.3076000 7.372442 
1 1 1   33    1   17 o   27.431   3.3875   8.4720   1.2864   8.2483   2.5835   8.6938   2.5620   26.798   5.0063   28.064   4.5647 -1.266130 6.774953 
1 1 1   33    1   18 o   36.187   3.0118   14.466   1.5398   13.821   3.0812   15.111   3.0781   35.293   4.3651   37.080   4.1507 -1.786514 6.023504 
1 1 1   33    1   19 o   22.458   3.3799   5.9098   1.0427   5.1210   2.0521   6.7246   2.1197   20.742   4.9983   24.175   4.5510 -3.433153 6.759831 
1 1 1   33    1   20 o   32.428   3.1702   12.006   1.4505   13.047   2.9399   10.992   2.8631   33.952   4.3295   30.904   4.6322 3.048004 6.340477 
1 1 1   33    1   21 o   13.052   4.1247  -0.2632   1.6196   1.5053   2.6450  -3.0566   4.1779   13.776   5.7529   12.329   5.9123 1.446277 8.249344 
1 1 1   33    1   22 o   18.919   3.6152   4.4474   0.9987   3.5021   1.8862   5.5112   2.1228   16.751   5.1402   21.086   5.0851 -4.335367 7.230487 
1 1 1   33    1   23 o   40.292   2.1569   17.489   1.2179   17.793   2.2825   17.142   2.6112   40.900   2.7903   39.684   3.2900 1.216049 4.313885 
1 1 1   33    2    0 o   32.254   2.5778   10.616   1.1679   9.5570   2.1443   11.882   2.5651   30.530   3.5117   33.978   3.7747 -3.447308 5.155607 
1 1 1   33    2    1 o   39.305   2.3089   16.168   1.2364   19.200   2.3194   12.706   2.6481   43.491   2.6665   35.119   3.7701 8.371479 4.617761 
1 1 1   33    2    2 o   47.832   2.1138   23.312   1.4270   25.673   2.9491   21.098   2.7648   50.193   2.9378   45.472   3.0401 4.720791 4.227655 
1 1 1   33    2    3 o   34.894   2.4208   12.519   1.1887   12.859   2.2733   12.147   2.4914   35.447   3.2066   34.341   3.6275 1.106167 4.841584 
1 1 1   33    2    4 o   19.837   3.9695   4.3241   1.1884   3.1703   2.3316   5.5235   2.4238   17.363   5.7567   22.312   5.4671 -4.948063 7.939083 
1 1 1   33    2    5 o   28.475   3.1115   8.6936   1.1983   9.9287   2.3009   7.3513   2.5006   30.989   3.7125   25.961   4.9943 5.028528 6.222997 
1 1 1   33    2    6 o   58.730   1.8521   35.138   1.5312   34.781   3.2287   35.460   2.9123   58.386   2.7650   59.074   2.4649 -0.6878624 3.704170 
1 1 1   33    2    7 o   80.475   1.7651   66.039   2.0014   72.634   4.0090   59.465   3.9967   84.564   2.3704   76.386   2.6161 8.178177 3.530242 
1 1 1   33    2    8 o   23.163   3.2148   5.8430   1.0287   8.2944   2.1688   3.6311   1.9569   28.216   3.8432   18.111   5.1547 10.10571 6.429694 
1 1 1   33    2    9 o   13.116   3.3411   0.9151   0.8728  -0.8878   1.4899   3.4652   2.1074   8.5200   3.8906   17.711   5.4329 -9.191365 6.682257 
1 1 1   33    2   10 o   12.040   3.6754  -1.2895   1.3231   1.6742   2.3624  -5.0627   3.0075   14.452   5.6473   9.6287   4.7055 4.823235 7.350726 
1 1 1   33    2   11 o   23.669   3.4634   6.2687   1.1212   5.1610   2.4760   7.1854   2.0490   21.198   5.7112   26.139   3.9195 -4.940914 6.926734 
1 1 1   33    2   12 o   25.841   3.4906   7.4830   1.2049   8.2084   2.1412   6.5495   2.7556   27.926   3.8337   23.756   5.8345 4.170321 6.981264 
1 1 1   33    2   13 o   37.807   2.5856   15.072   1.3705   17.827   2.8232   12.472   2.6634   41.291   3.4186   34.323   3.8799 6.968311 5.171142 
1 1 1   33    2   14 f   33.090   2.4729   11.564   1.1474   10.749   2.4023   12.309   2.1965   31.835   3.7731   34.345   3.1976 -2.510300 4.945790 
1 1 1   33    2   15 o   15.315   3.5722   1.6946   1.1309  -1.5729   2.2241   5.0749   2.3009   9.8635   4.6014   20.766   5.4654 -10.90266 7.144437 
1 1 1   33    2   16 o   57.773   1.7649   34.195   1.4327   37.239   3.1304   31.626   2.6419   60.056   2.6062   55.490   2.3805 4.565689 3.529753 
1 1 1   33    2   17 o   38.384   2.6544   15.701   1.4247   14.890   2.5897   16.693   3.1672   37.482   3.4546   39.287   4.0309 -1.805656 5.308701 
1 1 1   33    2   18 o   43.685   2.1601   20.175   1.3270   22.257   2.6327   18.060   2.6757   46.105   2.8551   41.264   3.2422 4.840706 4.320107 
1 1 1   33    2   19 o   13.174   3.8980   1.1131   1.1884   2.0705   2.7894   0.4024   2.0705   14.872   6.0221   11.477   4.9509 3.395272 7.796021 
1 1 1   33    2   20 o   45.846   2.2104   22.445   1.4302   23.197   2.9952   21.759   2.7371   46.488   3.2215   45.205   3.0275 1.282818 4.420836 
1 1 1   33    2   21 o   16.037   4.0466   2.9928   1.1203   2.1350   1.8893   4.2424   2.7525   13.967   5.1417   18.108   6.2500 -4.141084 8.093180 
1 1 1   33    2   22 o   20.866   3.8418   5.5462   1.1463   5.1671   2.2548   5.9382   2.3316   20.091   5.4669   21.640   5.3990 -1.549261 7.683507 
1 1 1   33    2   23 o   12.715   3.7208   1.3358   1.0943   0.8940   2.4730   1.6865   1.9630   12.476   5.3968   12.955   5.1238 -0.4784670 7.441650 
1 1 1   33    3    0 o   44.728   2.3741   20.710   1.4751   16.635   2.9860   24.690   2.9153   40.214   3.7126   49.243   2.9602 -9.028305 4.748255 
1 1 1   33    3    1 o   57.058   1.9365   33.088   1.5621   32.241   3.1334   33.930   3.1150   56.315   2.7821   57.801   2.6946 -1.486015 3.873092 
1 1 1   33    3    2 o   71.668   1.7726   52.092   1.7722   51.963   3.9107   52.199   3.2410   71.492   2.7350   71.843   2.2556 -0.3510895 3.545134 
1 1 1   33    3    3 o   59.023   1.7610   35.324   1.4696   34.308   2.8938   36.372   2.9860   58.162   2.4877   59.884   2.4931 -1.722466 3.522016 
1 1 1   33    3    4 o   23.082   3.4571   5.8867   1.1125   7.6001   2.1228   3.9997   2.3378   27.082   3.9191   19.083   5.6961 7.998882 6.914134 
1 1 1   33    3    5 o   14.893   3.7579   2.0484   1.0099   1.2749   1.8831   2.9430   2.1780   13.036   5.0527   16.749   5.5638 -3.712718 7.515716 
1 1 1   33    3    6 o   56.505   1.8997   32.474   1.5103   37.804   3.1887   27.679   2.8692   60.927   2.6168   52.082   2.7545 8.844662 3.799378 
1 1 1   33    3    7 o   50.326   2.0595   25.872   1.4602   29.500   3.0720   22.585   2.7832   53.702   2.8602   46.950   2.9641 6.752594 4.119041 
1 1 1   33    3    8 o   13.429   3.9483   0.4450   1.2964   1.9753   2.5805  -1.0998   2.6051   15.350   5.9219   11.507   5.2237 3.843326 7.896576 
1 1 1   33    3    9 o   50.924   1.9856   26.553   1.4292   25.553   2.8539   27.556   2.8631   49.943   2.8572   51.905   2.7580 -1.962719 3.971130 
1 1 1   33    3   10 f   34.274   2.4834   12.182   1.1879   15.357   2.5498   9.4126   2.2241   38.519   3.3097   30.029   3.7033 8.490511 4.966779 
1 1 1   33    3   11 o   16.706   3.7532   2.8779   1.0859   4.6541   2.1688   1.0967   2.1750   20.259   5.2943   13.154   5.3213 7.105688 7.506341 
1 1 1   33    3   12 o   24.887   2.8452   6.6392   0.9740   5.7416   1.9016   7.5817   1.9968   22.898   4.3105   26.875   3.7149 -3.977852 5.690418 
1 1 1   33    3   13 o   35.891   2.6020   13.597   1.3148   12.091   2.6143   15.120   2.6450   33.792   3.8681   37.990   3.4812 -4.197556 5.203945 
1 1 1   33    3   14 o   45.354   1.7627   21.196   1.1228   19.633   2.3316   22.647   2.1658   43.648   2.6709   47.059   2.3011 -3.410320 3.525491 
1 1 1   33    3   15 o   85.373   1.8208   74.812   2.1891   85.331   4.6756   65.550   4.1165   91.000   2.5690   79.747   2.5810 11.25269 3.641592 
1 1 1   33    3   16 o   12.439   3.9202   0.0533   1.2355   0.2150   1.8647  -0.2642   3.6618   10.934   4.7074   13.943   6.2701 -3.009448 7.840500 
1 1 1   33    3   17 o   55.851   2.1368   32.633   1.6859   32.898   3.4714   32.382   3.2778   56.008   3.0990   55.695   2.9427 0.3136749 4.273519 
1 1 1   33    3   18 o   45.431   2.1673   21.878   1.3797   24.066   2.6819   19.559   2.8416   47.982   2.7947   42.881   3.3134 5.100708 4.334562 
1 1 1   33    3   19 o   21.736   3.9319   5.8169   1.2038   5.6986   2.7249   5.9105   2.1565   21.126   6.1053   22.346   4.9562 -1.219715 7.863803 
1 1 1   33    3   20 o   19.796   4.1363   5.0575   1.2365   4.7862   2.3900   5.3483   2.5620   19.314   5.7582   20.279   5.9395 -0.9649086 8.272526 
1 1 1   33    3   21 o   36.432   2.6448   14.428   1.3520   12.134   2.4791   17.179   2.9737   33.288   3.7237   39.576   3.7569 -6.288349 5.289632 
1 1 1   33    3   22 o   13.524   3.8652   1.6894   1.1579   0.9216   2.7740   2.2395   1.9876   12.999   5.6701   14.049   5.2545 -1.050365 7.730427 
1 1 1   33    3   23 o   35.484   2.5432   14.063   1.2376   12.617   2.7341   15.259   2.2610   33.280   4.1077   37.689   2.9995 -4.409180 5.086307 
1 1 1   33    4    0 o   57.803   1.7910   33.770   1.4585   32.004   2.7402   35.780   3.1181   56.221   2.4370   59.385   2.6253 -3.164707 3.582075 
1 1 1   33    4    1 o   41.525   2.2921   17.716   1.3370   19.799   2.6511   15.597   2.6972   44.063   3.0083   38.987   3.4591 5.076366 4.584273 
1 1 1   33    4    2 o   35.453   2.6469   12.880   1.2953   17.627   2.8815   9.0040   2.3531   41.424   3.4781   29.482   3.9908 11.94153 5.293710 
1 1 1   33    4    3 o   34.284   2.6962   12.240   1.2894   14.607   2.5958   9.9041   2.5620   37.706   3.4422   30.862   4.1508 6.844471 5.392377 
1 1 1   33    4    4 o   38.460   2.4819   15.264   1.3447   13.932   2.7126   16.573   2.6665   36.733   3.6923   40.187   3.3176 -3.453854 4.963847 
1 1 1   33    4    5 o   12.207   3.5433   0.7455   0.9104   0.8264   1.4346   0.6052   2.4914   11.157   4.3905   13.257   5.5626 -2.100731 7.086500 
1 1 1   33    4    6 o   29.152   2.9878   9.2683   1.1318   10.832   2.0490   7.3390   2.5283   32.474   3.1548   25.830   5.0748 6.644323 5.975524 
1 1 1   33    4    7 o   32.197   2.8546   10.846   1.2978   11.661   2.6235   10.049   2.5682   33.434   3.9234   30.960   4.1475 2.473278 5.709234 
1 1 1   33    4    8 o   21.948   3.3323   5.2579   0.9934   4.8722   2.3286   5.5450   1.7326   20.808   5.5081   23.088   3.7522 -2.279945 6.664666 
1 1 1   33    4    9 o   14.965   3.5390   2.2007   0.9082   1.1397   1.6835   3.4437   1.9722   12.292   4.7746   17.638   5.2251 -5.345707 7.078046 
1 1 1   33    4   10 o   51.520   1.9968   27.529   1.4243   34.477   2.8938   20.794   2.8047   58.140   2.4887   44.900   3.1233 13.23933 3.993565 
1 1 1   33    4   11 o   19.883   3.9465   4.5071   1.1490   4.5281   2.1105   4.4820   2.5221   20.000   5.2207   19.765   5.9198 0.2351189 7.892975 
1 1 1   33    4   12 o   80.472   1.6925   66.125   1.9229   66.739   3.7355   65.473   3.9629   80.914   2.3083   80.029   2.4759 0.8852081 3.385041 
1 1 1   33    4   13 o   55.706   2.0536   32.072   1.6166   32.023   3.1611   32.124   3.3085   55.703   2.8375   55.708   2.9695 -0.5756378E-02 4.107220 
1 1 1   33    4   14 o   81.710   1.8801   68.819   2.1701   67.888   4.4360   69.710   4.2486   81.100   2.7349   82.321   2.5805 -1.221840 3.760117 
1 1 1   33    4   15 o   18.577   3.8355   4.0559   1.0937   4.7247   1.9169   3.1672   2.5467   20.319   4.7897   16.836   5.9918 3.482368 7.670934 
1 1 1   33    4   16 o   53.629   1.9087   29.610   1.4355   31.777   3.1611   27.808   2.6296   55.309   2.8576   51.949   2.5310 3.359978 3.817318 
1 1 1   33    4   17 o   32.988   3.5984   12.605   1.5594   17.956   3.2901   7.7844   2.9645   40.694   4.0425   25.283   5.9541 15.41146 7.196767 
1 1 1   33    4   18 o   35.288   2.4667   13.087   1.2041   15.722   2.8600   11.170   2.0797   38.115   3.7519   32.462   3.2034 5.652683 4.933372 
1 1 1   33    4   19 o   20.826   4.1814   5.4392   1.2832   4.6971   2.3808   6.3068   2.7832   19.411   5.7384   22.241   6.0834 -2.829983 8.362873 
1 1 1   33    4   20 o   26.783   3.2956   8.3564   1.2214   8.5801   2.5252   8.1469   2.3654   26.843   4.8842   26.723   4.4258 0.1194172 6.591119 
1 1 1   33    4   21 o   15.660   4.1548   2.8545   1.2349   2.5682   2.2733   3.1949   2.7034   15.030   5.6198   16.291   6.1210 -1.261114 8.309596 
1 1 1   33    4   22 o   17.803   4.0695   4.0682   1.1884   5.5388   2.5682   2.8017   2.2118   20.400   5.9375   15.206   5.5667 5.193835 8.138967 
1 1 1   33    4   23 o   10.695   3.3680  -0.2283   1.0716  -1.5206   2.3962   0.8172   1.9384   9.8920   4.6543   11.498   4.8693 -1.606156 6.735905 
1 1 1   33    5    0 o   19.538   3.6635   4.1075   1.0156   3.3331   1.7940   5.1179   2.3409   17.535   4.9179   21.540   5.4314 -4.004440 7.327053 
1 1 1   33    5    1 o   76.028   1.5454   58.216   1.6559   62.976   3.5389   54.030   3.1119   78.918   2.2422   73.139   2.1274 5.779404 3.090828 
1 1 1   33    5    2 o   25.875   3.3587   7.1155   1.1842   6.8291   2.1381   7.4711   2.6542   25.629   4.1713   26.121   5.2654 -0.4918938 6.717413 
1 1 1   33    5    3 o   37.659   2.5757   14.756   1.3501   11.800   2.6941   17.725   2.7064   33.728   3.9939   41.591   3.2537 -7.862629 5.151490 
1 1 1   33    5    4 f   27.778   3.1601   8.2431   1.1833   7.7230   2.6173   8.6722   2.1596   26.591   5.1036   28.965   3.7279 -2.374826 6.320169 
1 1 1   33    5    5 o   41.792   2.2327   17.983   1.3120   19.562   2.5713   16.337   2.6788   43.743   2.9390   39.841   3.3619 3.902809 4.465442 
1 1 1   33    5    6 o   19.943   3.6514   4.4259   1.0544   3.3761   2.0890   5.4958   2.1289   17.561   5.4136   22.325   4.9014 -4.763615 7.302832 
1 1 1   33    5    7 o   22.376   3.5087   5.3582   1.1331   2.8539   2.0337   8.5094   2.5590   16.381   5.3763   28.370   4.5099 -11.98946 7.017387 
1 1 1   33    5    8 o   25.632   3.5518   7.1805   1.2612   5.9013   2.4668   8.5186   2.5805   22.911   5.4544   28.352   4.5508 -5.440935 7.103547 
1 1 1   33    5    9 o   23.832   3.4534   6.3798   1.0873   5.1917   2.6266   7.2192   1.8555   21.291   5.9438   26.372   3.5179 -5.080786 6.906845 
1 1 1   33    5   10 o   41.536   1.7902   17.615   1.0504   16.417   2.0705   18.850   2.1320   40.084   2.5827   42.988   2.4797 -2.903488 3.580432 
1 1 1   33    5   11 o   24.413   3.3583   6.7494   1.2231   12.614   2.6112   1.5821   2.3009   34.680   3.7647   14.145   5.5623 20.53497 6.716521 
1 1 1   33    5   12 o   35.672   2.5758   13.324   1.2935   12.933   2.4330   13.769   2.7617   35.197   3.4563   36.148   3.8201 -0.9508629 5.151596 
1 1 1   33    5   13 o   56.825   1.9174   33.194   1.5381   31.543   2.9399   35.005   3.2256   55.380   2.6543   58.270   2.7678 -2.889668 3.834840 
1 1 1   33    5   14 f   52.393   2.1308   28.537   1.5757   28.355   3.2594   28.708   3.0505   52.157   3.1246   52.630   2.8981 -0.4734840 4.261686 
1 1 1   33    5   15 o   23.764   3.1874   6.3343   1.0329   6.9704   1.9354   5.6064   2.2149   25.549   3.7876   21.979   5.1276 3.569416 6.374844 
1 1 1   33    5   16 o   35.888   2.9527   13.950   1.4965   13.480   3.0351   14.408   2.9522   35.200   4.3112   36.575   4.0358 -1.374374 5.905464 
1 1 1   33    5   17 o   14.740   3.5487   2.2392   0.9519   3.1887   1.5575   0.7465   2.4484   16.673   4.5465   12.808   5.4501 3.865174 7.097479 
1 1 1   33    5   18 o   25.672   3.5433   7.5766   1.2523   10.694   2.8262   5.0964   2.2487   30.850   4.5806   20.493   5.4073 10.35663 7.086684 
1 1 1   33    5   19 o   26.351   3.5865   8.1425   1.2761   9.5662   2.8508   6.9888   2.3101   28.339   5.2261   24.364   4.9131 3.974159 7.172904 
1 1 1   33    5   20 o   45.803   2.3108   22.475   1.4884   20.413   2.7525   24.902   3.2410   43.641   3.1536   47.964   3.3785 -4.322544 4.621633 
1 1 1   33    5   21 o   47.861   2.1233   24.370   1.4334   26.862   2.9215   21.971   2.8140   50.359   2.9006   45.363   3.1016 4.995872 4.246595 
1 1 1   33    5   22 o   9.4585   3.2051  -2.9130   1.2442  -5.0043   2.3869  -0.6359   2.5989   7.7899   3.8771   11.127   5.1049 -3.337281 6.410270 
1 1 1   33    5   23 o   30.361   2.7879   10.374   1.1877   12.454   2.5528   8.5647   2.2211   33.288   3.8344   27.433   4.0481 5.855495 5.575855 
1 1 1   33    6    0 o   96.187   1.6600   93.647   2.2579   93.189   4.5373   94.101   4.4943   95.944   2.3646   96.429   2.3304 -0.4854202 3.319921 
1 1 1   33    6    1 o   53.109   1.9243   28.616   1.4330   29.510   3.1273   27.860   2.6450   53.812   2.9058   52.407   2.5235 1.404945 3.848606 
1 1 1   33    6    2 o   22.460   3.7875   5.5063   1.1814   6.8843   2.6358   4.3868   2.1412   24.971   5.4293   19.949   5.2824 5.022345 7.575000 
1 1 1   33    6    3 o   49.468   1.8809   24.870   1.3095   25.080   2.7832   24.684   2.4730   49.620   2.8046   49.317   2.5072 0.3029747 3.761869 
1 1 1   33    6    4 o   38.033   2.0500   14.793   1.0991   15.498   2.1443   14.051   2.2548   39.004   2.7488   37.062   3.0420 1.941814 4.099907 
1 1 1   33    6    5 o   20.015   3.5130   4.3853   1.0556   6.8137   2.2057   2.1565   2.0244   25.081   4.5661   14.948   5.3400 10.13260 7.025991 
1 1 1   33    6    6 o   26.454   3.2693   7.4375   1.1787   8.3681   2.6849   6.7092   2.1012   27.607   5.0507   25.301   4.1526 2.306379 6.538592 
1 1 1   33    6    7 o   20.202   3.8437   4.6148   1.1759   2.8907   2.6173   6.0211   2.1350   16.948   6.0700   23.456   4.7171 -6.508049 7.687405 
1 1 1   33    6    8 o   83.288   1.6068   70.409   1.8910   66.088   3.7171   74.883   3.8492   80.670   2.3039   85.906   2.2404 -5.236031 3.213591 
1 1 1   33    6    9 o   27.393   3.3500   8.2799   1.2248   12.512   2.6388   4.6141   2.2856   34.597   3.8137   20.189   5.5087 14.40796 6.700019 
1 1 1   33    6   10 o   74.550   1.6858   56.062   1.7537   62.798   3.9875   50.774   3.1304   78.413   2.5426   70.686   2.2143 7.726799 3.371603 
1 1 1   33    6   11 o   10.447   3.2565  -0.7929   0.8853  -2.1105   1.4193   1.3916   2.3531   6.9685   3.3664   13.925   5.5754 -6.956302 6.512922 
1 1 1   33    6   12 o   90.729   1.7723   84.464   2.2654   91.625   4.4913   77.175   4.5711   94.730   2.3706   86.729   2.6353 8.000984 3.544636 
1 1 1   33    6   13 o   33.629   2.6756   12.131   1.1912   11.090   2.8877   12.862   2.0275   31.988   4.5137   35.270   2.8743 -3.282001 5.351179 
1 1 1   33    6   14 o   18.375   4.2147   3.8721   1.2932   5.1947   2.6081   2.5713   2.5651   20.850   5.9562   15.901   5.9649 4.949021 8.429497 
1 1 1   33    6   15 f   31.030   2.9269   10.367   1.2510   10.844   2.9061   10.005   2.1965   31.356   4.6340   30.704   3.5768 0.6522884 5.853859 
1 1 1   33    6   16 o   48.701   2.2291   25.015   1.5059   22.889   3.2686   26.831   2.7924   46.503   3.5144   50.900   2.7431 -4.397179 4.458219 
1 1 1   33    6   17 o   19.672   4.0766   4.7334   1.2681   3.1979   2.7802   6.0211   2.3316   16.798   6.2279   22.546   5.2618 -5.748013 8.153125 
1 1 1   33    6   18 o   23.166   3.8001   6.5108   1.2370   4.9029   2.4392   8.1654   2.5098   19.871   5.7874   26.460   4.9264 -6.589159 7.600249 
1 1 1   33    6   19 o   28.164   3.1189   8.8657   1.2314   8.1930   2.2487   9.6799   2.7218   27.177   4.1371   29.151   4.6685 -1.973408 6.237816 
1 1 1   33    6   20 o   14.446   3.8538   1.7233   1.2158  -0.7158   2.3747   4.2824   2.4914   10.707   4.8986   18.186   5.9506 -7.478586 7.707523 
1 1 1   33    6   21 o   21.202   4.0896   5.8909   1.3011   4.5466   2.9737   6.9366   2.3132   18.417   6.4826   23.987   4.9874 -5.570097 8.179183 
1 1 1   33    6   22 o   14.835   4.1311   2.0992   1.3813   3.4437   2.2057  -0.1536   3.6956   16.445   5.5991   13.225   6.0757 3.220055 8.262168 
1 1 1   33    6   23 o   14.249   3.9182   1.9569   1.1506   0.2150   1.9692   4.4052   2.7679   10.703   4.7202   17.796   6.2553 -7.092379 7.836373 
1 1 1   33    7    0 o   24.065   3.0664   6.1770   1.0071   5.5880   2.1412   6.7000   1.9016   22.644   4.8678   25.487   3.7304 -2.843634 6.132848 
1 1 1   33    7    1 o   16.770   3.6852   3.0060   0.9649   3.0781   1.9722   2.9368   1.8893   16.953   5.2671   16.586   5.1555 0.3669643 7.370317 
1 1 1   33    7    2 o   31.550   2.8675   10.825   1.1694   13.431   2.1780   7.8029   2.5252   36.267   3.0028   26.834   4.8861 9.433233 5.735015 
1 1 1   33    7    3 o   24.890   3.1481   6.6737   1.0631   5.6494   2.2426   7.5971   2.0214   22.669   5.0739   27.111   3.7280 -4.442244 6.296216 
1 1 1   33    7    4 o   17.537   3.9495   3.1358   1.1997   1.2411   2.5252   4.8507   2.2856   14.209   5.7397   20.864   5.4268 -6.655266 7.898969 
1 1 1   33    7    5 o   23.492   3.1027   5.9632   0.9904   5.8583   1.8831   6.0795   2.0890   23.338   4.1862   23.645   4.5808 -0.3068447 6.205472 
1 1 1   33    7    6 o   18.386   3.8090   3.6354   1.0345   2.6911   1.7818   4.9428   2.4668   15.850   5.0209   20.922   5.7292 -5.071918 7.617951 
1 1 1   33    7    7 o   62.163   1.7061   39.057   1.4846   42.062   3.3024   36.603   2.6972   64.255   2.5698   60.072   2.2450 4.183331 3.412284 
1 1 1   33    7    8 o   43.153   1.9380   18.652   1.1582   22.803   2.7464   15.624   2.0029   47.160   2.9118   39.147   2.5582 8.012985 3.875948 
1 1 1   33    7    9 o   39.507   2.2695   16.008   1.2568   13.050   2.3194   19.507   2.7433   35.529   3.2640   43.486   3.1542 -7.956821 4.539077 
1 1 1   33    7   10 o   23.894   3.7218   6.4795   1.2693   8.7798   2.5098   4.1257   2.5682   28.728   4.3683   19.061   6.0270 9.666872 7.443547 
1 1 1   33    7   11 o   50.881   2.0874   26.712   1.4998   28.069   2.9798   25.338   3.0198   52.233   2.8524   49.529   3.0485 2.704548 4.174892 
1 1 1   33    7   12 o   12.520   3.7445   0.1241   1.2044   1.5452   1.9876  -2.0613   3.0566   13.490   5.1987   11.551   5.3907 1.939107 7.489050 
1 1 1   33    7   13 o   20.762   4.0614   5.0316   1.2326   4.0919   2.2856   6.1317   2.6757   18.759   5.6388   22.766   5.8467 -4.007069 8.122797 
1 1 1   33    7   14 o   28.633   2.4073   8.6459   0.9516   11.462   2.0306   6.1624   1.7910   33.171   3.0608   24.096   3.7164 9.075804 4.814553 
1 1 1   33    7   15 o   11.966   3.7411  -0.8746   1.3498   1.1950   2.2948  -3.8308   3.2778   13.250   5.4280   10.681   5.1498 2.569052 7.482221 
1 1 1   33    7   16 o   25.200   3.7799   7.3985   1.3013   7.0902   2.4607   7.7445   2.7617   24.766   5.1398   25.635   5.5436 -0.8692341 7.559758 
1 1 1   33    7   17 o   54.836   2.0949   31.964   1.5356   28.920   3.6434   34.182   2.6542   52.045   3.5003   57.627   2.3029 -5.582787 4.189892 
1 1 1   33    7   18 o   35.132   2.6390   13.303   1.3014   12.343   2.3900   14.451   2.8570   33.894   3.5257   36.371   3.9275 -2.477051 5.277920 
1 1 1   33    7   19 o   31.062   2.9557   10.685   1.2911   12.273   2.8078   9.3327   2.3900   33.142   4.2360   28.981   4.1234 4.161047 5.911475 
1 1 1   33    7   20 f   55.728   1.9604   32.840   1.5269   31.430   3.2840   34.065   2.8539   54.336   3.0219   57.120   2.4982 -2.783237 3.920786 
1 1 1   33    7   21 o   23.869   3.6505   6.9883   1.1965   6.6570   2.4115   7.3144   2.3747   23.152   5.3170   24.585   5.0033 -1.432636 7.300917 
1 1 1   33    7   22 o   20.526   4.1735   5.5816   1.2738   6.2177   2.6849   5.0074   2.4238   21.565   6.0060   19.488   5.7965 2.076956 8.346965 
1 1 1   33    7   23 o   15.690   4.0774   2.5338   1.3893   5.6525   2.7709  -0.6021   2.7863   20.022   6.2477   11.358   5.2409 8.664305 8.154844 
1 1 1   33    8    0 o   65.663   1.8354   43.770   1.7036   41.825   3.3454   45.788   3.4714   64.173   2.6066   67.153   2.5847 -2.979996 3.670784 
1 1 1   33    8    1 o   36.214   2.7239   13.554   1.3912   15.151   2.8907   12.073   2.6819   38.292   3.7746   34.136   3.9282 4.156021 5.447753 
1 1 1   33    8    2 o   31.208   2.5754   10.095   1.1274   10.899   2.1750   9.2283   2.3409   32.583   3.3376   29.834   3.9232 2.749214 5.150806 
1 1 1   33    8    3 o   11.919   3.6232   0.1244   1.0781   0.0215   1.9077   0.2580   2.4791   11.056   4.7607   12.782   5.4630 -1.726058 7.246346 
1 1 1   33    8    4 o   30.565   2.6578   9.8134   1.1236   8.3712   2.3869   11.096   2.1228   28.271   4.2215   32.858   3.2302 -4.586981 5.315525 
1 1 1   33    8    5 f   39.786   2.4940   16.394   1.3998   15.879   2.8785   16.881   2.7249   39.119   3.6791   40.453   3.3680 -1.333832 4.987912 
1 1 1   33    8    6 o   13.267   3.8501   0.9116   1.1532   0.6697   2.5037   1.1182   2.1381   13.310   5.5800   13.224   5.3064 0.8539009E-01 7.700274 
1 1 1   33    8    7 o   45.543   2.1077   21.189   1.3524   18.822   2.5436   23.876   2.8877   42.843   2.9685   48.243   2.9928 -5.399960 4.215350 
1 1 1   33    8    8 o   47.850   2.2166   23.569   1.4981   21.811   2.9184   25.424   3.0781   46.001   3.1721   49.699   3.0968 -3.698540 4.433105 
1 1 1   33    8    9 o   37.107   2.3290   14.037   1.2045   16.871   2.7740   11.861   2.1289   40.311   3.4408   33.904   3.1396 6.406857 4.657913 
1 1 1   33    8   10 o   16.038   4.2703   2.3657   1.2893   2.7341   2.0859   1.7695   3.3761   16.032   5.4449   16.043   6.5800 -0.1192856E-01 8.540692 
1 1 1   33    8   11 o   13.501   3.7426   0.9778   1.1418  -0.9247   2.4545   2.6327   2.1350   11.191   5.0772   15.812   5.4999 -4.621116 7.485136 
1 1 1   33    8   12 o   11.844   3.5391   0.0165   1.0915  -1.6589   2.2641   1.5759   2.1074   9.9659   4.6466   13.722   5.3396 -3.756399 7.078286 
1 1 1   33    8   13 o   34.191   2.6420   12.385   1.2767   12.374   2.5037   12.396   2.6051   34.215   3.6587   34.166   3.8123 0.4916763E-01 5.283959 
1 1 1   33    8   14 o   27.592   2.8858   8.0862   1.0971   9.0501   2.5989   7.3820   1.8985   28.779   4.5153   26.405   3.5950 2.373737 5.771670 
1 1 1   33    8   15 o   41.816   2.2256   18.235   1.3108   16.398   2.4515   20.346   2.8170   39.594   3.0957   44.038   3.1984 -4.443638 4.451243 
1 1 1   33    8   16 o   41.352   2.3265   18.196   1.3333   15.802   2.8324   20.324   2.5190   38.494   3.6790   44.211   2.8489 -5.716381 4.653075 
1 1 1   33    8   17 o   29.733   3.0377   9.6666   1.2655   8.2360   2.2917   11.431   2.8262   27.373   4.1862   32.094   4.4031 -4.721338 6.075443 
1 1 1   33    8   18 o   21.123   4.1974   5.5973   1.2963   5.7477   2.8815   5.4743   2.3562   21.107   6.3287   21.139   5.5156 -0.3127098E-01 8.394890 
1 1 1   33    8   19 o   38.584   2.4481   16.054   1.3329   17.458   2.8078   14.786   2.5375   40.157   3.4960   37.010   3.4281 3.147038 4.896277 
1 1 1   33    8   20 o   19.850   4.2280   5.0922   1.2775   4.8538   2.3747   5.3699   2.7648   19.536   5.7169   20.163   6.2306 -0.6270370 8.455958 
1 1 1   33    8   21 o   23.338   3.8040   6.8654   1.2960   9.3604   2.6388   4.4575   2.5467   28.333   4.6569   18.344   6.0163 9.989042 7.608060 
1 1 1   33    8   22 o   15.508   4.5485   2.4475   1.7104   3.7632   3.0628   0.7834   3.8738   16.877   6.4663   14.139   6.3986 2.737628 9.096983 
1 1 1   33    8   23 o   23.506   4.2181   7.7258   1.4904   10.285   2.9030   5.0258   3.0628   28.513   5.2891   18.499   6.5722 10.01368 8.436155 
1 1 1   33    9    0 o   43.267   2.2462   19.205   1.3684   21.489   2.7648   16.967   2.7095   45.870   3.0137   40.665   3.3315 5.205116 4.492383 
1 1 1   33    9    1 o   30.856   2.6916   9.8769   1.1671   8.4695   2.2979   11.330   2.3716   28.555   4.0235   33.156   3.5764 -4.601177 5.383230 
1 1 1   33    9    2 o   17.485   4.3021   2.5908   1.4607   5.2808   2.9153  -0.1106   2.9276   21.632   6.3358   13.339   5.8216 8.292624 8.604290 
1 1 1   33    9    3 o   37.795   2.5392   14.941   1.3249   13.056   2.8662   16.561   2.4637   35.384   4.0501   40.206   3.0639 -4.822102 5.078461 
1 1 1   33    9    4 o   22.581   3.4087   5.5672   1.0480   6.1778   2.3163   5.0627   1.9139   23.644   5.0467   21.518   4.5834 2.126232 6.817401 
1 1 1   33    9    5 o   15.113   3.6395   2.3159   0.9392   1.8432   1.8708   2.7924   1.8862   14.076   5.1229   16.150   5.1711 -2.073900 7.279054 
1 1 1   33    9    6 o   26.739   3.0749   7.5435   1.1247   9.5201   2.5068   5.9351   2.0398   30.124   4.1607   23.354   4.5288 6.770512 6.149899 
1 1 1   33    9    7 o   35.722   2.6567   13.118   1.2987   14.546   3.1334   12.107   2.2180   37.176   4.2143   34.269   3.2362 2.907574 5.313493 
1 1 1   33    9    8 o   11.155   3.2690   0.2439   0.8700  -0.7680   1.6036   1.4438   1.9016   9.0331   4.1001   13.277   5.0927 -4.243917 6.538090 
1 1 1   33    9    9 o   16.427   4.1885   2.7380   1.2477   2.9860   2.5344   2.4975   2.4576   16.897   5.9810   15.957   5.8653 0.9409924 8.376937 
1 1 1   33    9   10 o   14.544   4.1928   1.0181   1.4285   2.7341   2.8447  -0.7127   2.8692   16.714   6.2792   12.374   5.5580 4.339569 8.385633 
1 1 1   33    9   11 o   37.839   2.2153   14.864   1.1674   14.552   2.5713   15.123   2.1381   37.337   3.4433   38.341   2.7883 -1.004318 4.430656 
1 1 1   33    9   12 o   24.437   3.5960   6.7469   1.2274   8.5463   2.5129   5.0289   2.3992   28.122   4.4678   20.752   5.6359 7.370497 7.191971 
1 1 1   33    9   13 f   20.695   3.6553   4.8863   1.0568   5.8337   2.3839   4.1318   1.8985   22.397   5.3810   18.994   4.9486 3.402571 7.310527 
1 1 1   33    9   14 o   14.588   4.1092   1.8141   1.2647   1.9292   2.7218   1.7142   2.3624   14.992   5.9989   14.184   5.6174 0.8077707 8.218419 
1 1 1   33    9   15 o   18.986   4.1819   4.2665   1.2223   4.7770   2.8109   3.8738   2.1627   19.806   6.3097   18.167   5.4900 1.638990 8.363748 
1 1 1   33    9   16 o   11.550   3.6225  -0.3413   1.2042  -1.3578   2.4975   0.6052   2.3255   10.673   4.9392   12.426   5.3003 -1.752644 7.244928 
1 1 1   33    9   17 o   58.462   1.6781   35.040   1.3780   31.119   2.5283   39.736   3.0290   54.949   2.3005   61.974   2.4437 -7.025230 3.356245 
1 1 1   33    9   18 o   22.209   3.6876   6.0817   1.1969   3.8922   2.6849   7.8428   2.1596   17.720   6.1673   26.698   4.0445 -8.978199 7.375204 
1 1 1   33    9   19 o   23.091   3.5309   6.5173   1.1726   9.3051   2.3716   3.7908   2.3194   28.842   4.1113   17.340   5.7415 11.50222 7.061707 
1 1 1   33    9   20 o   28.844   3.8985   10.195   1.5316   10.460   3.1549   9.9441   2.9768   29.115   5.6185   28.572   5.4060 0.5433903 7.796949 
1 1 1   33    9   21 o   12.295   3.9630  -0.2058   1.4840   0.4424   2.4299  -1.2227   3.8123   11.947   5.2581   12.644   5.9309 -0.6971006 7.926063 
1 1 1   33    9   22 o   51.417   2.0363   28.227   1.4784   30.152   2.9737   26.324   2.9399   53.258   2.7918   49.575   2.9651 3.682972 4.072578 
1 1 1   33   10    0 o   47.262   2.1999   23.050   1.4442   20.794   3.1089   25.006   2.6972   44.958   3.4576   49.566   2.7208 -4.608131 4.399734 
1 1 1   33   10    1 o   18.626   4.0274   3.7916   1.1749   3.0874   2.6173   4.3653   2.1320   17.393   6.0858   19.858   5.2768 -2.464359 8.054887 
1 1 1   33   10    2 o   35.444   2.3132   12.828   1.1488   10.377   2.1228   15.719   2.5037   31.757   3.3422   39.132   3.1991 -7.374821 4.626478 
1 1 1   33   10    3 o   8.6858   2.8398  -1.2272   0.8208  -0.8264   1.4838  -1.7234   1.8371   8.5915   3.9114   8.7800   4.1182 -0.1885757 5.679685 
1 1 1   33   10    4 o   43.075   2.1749   19.054   1.3231   17.704   2.6173   20.435   2.6757   41.503   3.1532   44.648   2.9965 -3.144955 4.349885 
1 1 1   33   10    5 o   52.519   2.0017   28.252   1.4830   26.115   2.9768   30.373   2.9553   50.488   2.9480   54.550   2.7087 -4.062107 4.003485 
1 1 1   33   10    6 o   10.693   3.2861  -0.2939   0.9310  -1.1612   1.6957   0.7619   2.0644   8.8939   4.0982   12.491   5.1380 -3.597523 6.572210 
1 1 1   33   10    7 o   43.245   2.0864   19.183   1.2747   17.919   2.4822   20.518   2.6204   41.774   2.9710   44.716   2.9300 -2.942837 4.172757 
1 1 1   33   10    8 o   45.789   2.2474   21.745   1.4364   17.219   2.7894   26.551   2.9614   40.736   3.4237   50.841   2.9124 -10.10446 4.494875 
1 1 1   33   10    9 o   31.344   2.7531   10.582   1.1396   8.8904   2.6880   11.827   1.9784   28.779   4.6700   33.909   2.9172 -5.129217 5.506273 
1 1 1   33   10   10 o   13.927   3.8860   1.4729   1.1099   1.7541   1.8770   1.0660   2.7156   13.774   5.1152   14.080   5.8513 -0.3054495 7.771943 
1 1 1   33   10   11 o   32.451   2.8901   11.194   1.3247   11.486   2.7464   10.921   2.5590   32.814   4.1848   32.089   3.9873 0.7249260 5.780266 
1 1 1   33   10   12 o   63.586   1.7491   41.483   1.5682   40.907   3.2625   42.016   3.0198   63.087   2.5857   64.084   2.3561 -0.9967155 3.498140 
1 1 1   33   10   13 o   13.426   3.9571   0.9375   1.2570   0.2120   2.4453   1.7050   2.5866   12.297   5.3435   14.554   5.8380 -2.257014 7.914230 
1 1 1   33   10   14 o   18.267   3.8079   3.9012   1.0540   3.3178   2.0398   4.5251   2.1811   16.945   5.3727   19.588   5.3975 -2.643797 7.615703 
1 1 1   33   10   15 o   45.559   2.4558   21.804   1.5696   23.965   3.4652   20.014   2.8692   47.481   3.6490   43.636   3.2877 3.845852 4.911671 
1 1 1   33   10   16 o   18.062   4.1769   3.8811   1.2205   3.1396   2.2272   4.7800   2.7003   16.477   5.6263   19.647   6.1749 -3.169834 8.353715 
1 1 1   33   10   17 o   15.543   3.5268   2.2569   1.0899  -0.7158   2.2825   4.9736   2.0859   10.674   4.8572   20.413   5.1149 -9.739394 7.053679 
1 1 1   33   10   18 o   33.000   2.6542   11.824   1.2360   12.976   2.5958   10.777   2.3593   34.528   3.7591   31.473   3.7481 3.054714 5.308371 
1 1 1   33   10   19 o   28.804   3.7441   10.061   1.4899   9.1730   2.9614   10.961   2.9983   27.044   5.6581   30.564   4.9049 -3.520409 7.488138 
1 1 1   33   10   20 o   13.110   3.8198   1.3927   1.0927   1.5698   2.7802   1.2780   1.8002   14.001   5.8753   12.219   4.8832 1.781518 7.639682 
1 1 1   33   10   21 o   17.420   3.8403   3.7811   1.1006   2.1873   2.0797   5.5726   2.3378   14.007   5.3395   20.833   5.5209 -6.826191 7.680567 
1 1 1   33   10   22 o   13.528   3.9999   1.6212   1.2405   2.3562   2.9491   1.0875   2.1412   14.822   6.1249   12.233   5.1460 2.588941 7.999710 
1 1 1   33   11    0 o   52.657   1.8983   27.797   1.3938   34.671   3.1887   22.459   2.4760   58.334   2.7332   46.981   2.6351 11.35281 3.796607 
1 1 1   33   11    1 o   22.436   3.3825   5.2504   1.0678   2.8170   1.8340   8.6415   2.5559   16.212   5.0876   28.660   4.4590 -12.44823 6.765090 
1 1 1   33   11    2 o   32.339   3.0088   11.390   1.2744   8.6200   2.7341   13.809   2.3869   28.044   5.0596   36.635   3.2578 -8.590588 6.017691 
1 1 1   33   11    3 f   30.602   2.7737   9.7407   1.1129   9.8795   2.8600   9.6522   1.8217   30.510   4.6870   30.693   2.9676 -0.1828403 5.547492 
1 1 1   33   11    4 o   40.795   2.1814   16.495   1.2104   21.274   3.0659   13.379   1.9999   45.401   3.3764   36.190   2.7630 9.210770 4.362857 
1 1 1   33   11    5 o   39.996   2.1731   16.585   1.2103   13.437   2.4330   19.701   2.4084   36.076   3.3721   43.917   2.7421 -7.841114 4.346267 
1 1 1   33   11    6 o   48.524   2.0028   23.994   1.3260   24.865   3.1642   23.366   2.2825   49.112   3.2214   47.935   2.3808 1.176579 4.005681 
1 1 1   33   11    7 o   39.489   2.1410   15.381   1.1440   20.552   2.9522   12.110   1.8678   44.574   3.3116   34.404   2.7145 10.17001 4.281920 
1 1 1   33   11    8 o   38.996   2.3998   15.937   1.3025   18.171   2.5190   13.544   2.6972   42.011   2.9981   35.981   3.7481 6.029842 4.799635 
1 1 1   33   11    9 f   25.857   3.5511   7.4106   1.2610   6.8567   2.6849   7.9012   2.3777   24.484   5.6018   27.230   4.3661 -2.745195 7.102263 
1 1 1   33   11   10 f   17.536   4.2757   3.2816   1.3202   4.5343   2.7034   2.0859   2.5805   19.760   6.1721   15.313   5.9189 4.447475 8.551457 
1 1 1   33   11   11 o   29.493   2.5674   9.1523   1.0706   9.4095   2.1473   8.8965   2.1350   29.923   3.5881   29.062   3.6732 0.8609314 5.134857 
1 1 1   33   11   12 o   48.335   2.2428   24.367   1.5310   22.564   3.0136   26.229   3.1119   46.472   3.2424   50.197   3.0997 -3.724831 4.485693 
1 1 1   33   11   13 o   23.680   3.0371   5.8464   0.9536   8.2637   2.5068   4.3622   1.5391   27.482   4.5607   19.878   4.0120 7.604565 6.074192 
1 1 1   33   11   14 o   19.200   3.8394   4.3592   1.1788   2.3685   2.5651   6.0518   2.1811   15.438   5.9168   22.963   4.8943 -7.524945 7.678756 
1 1 1   33   11   15 o   41.599   2.3395   17.642   1.3364   23.697   3.2809   13.480   2.2548   47.328   3.4661   35.871   3.1430 11.45773 4.678944 
1 1 1   33   11   16 o   23.173   3.9736   6.5553   1.2940   5.7047   2.7679   7.3021   2.4299   21.327   6.1501   25.018   5.0332 -3.691721 7.947169 
1 1 1   33   11   17 o   31.326   2.8895   10.745   1.2578   8.0241   2.3316   13.932   2.7310   26.853   4.3414   35.800   3.8143 -8.946251 5.779018 
1 1 1   33   11   18 o   26.137   2.9932   7.5575   1.0970   8.6968   2.4392   6.6263   1.9937   27.812   4.3851   24.462   4.0752 3.350340 5.986323 
1 1 1   33   11   19 f   11.971   3.9140  -1.1289   1.5871   0.1413   2.8477  -2.7279   3.5850   12.434   5.5622   11.507   5.5082 0.9269514 7.828093 
1 1 1   33   11   20 o   25.068   3.8281   7.8212   1.3165   7.0687   2.7433   8.5156   2.5313   23.436   5.8618   26.701   4.9251 -3.264420 7.656210 
1 1 1   33   11   21 o   15.715   4.1782   1.8446   1.5845   5.7047   2.9000  -2.8047   3.4929   20.262   6.4042   11.169   5.3678 9.093160 8.356301 
1 1 1   33   11   22 o   59.297   2.7602   39.308   2.2692   43.619   5.2500   36.025   3.9967   61.463   4.2709   57.131   3.4978 4.332047 5.520415 
1 1 1   33   12    0 o   47.097   1.9917   22.721   1.3173   21.482   2.7648   23.848   2.5160   45.795   3.0187   48.399   2.5992 -2.604485 3.983494 
1 1 1   33   12    1 o   24.496   3.8503   6.7074   1.2984   6.5864   2.6972   6.8198   2.5037   24.187   5.6687   24.805   5.2121 -0.6181431 7.700626 
1 1 1   33   12    2 o   14.961   4.3431   0.9869   1.5316   2.4883   3.0044  -0.5745   3.1242   16.726   6.4055   13.197   5.8667 3.528505 8.686126 
1 1 1   33   12    3 o   24.860   3.3831   6.7368   1.1389   6.4082   2.1135   7.1209   2.4699   24.293   4.5189   25.427   5.0359 -1.133842 6.766175 
1 1 1   33   12    4 o   35.144   2.4500   12.762   1.2104   12.604   2.2702   12.942   2.5928   34.983   3.2447   35.306   3.6719 -0.3222275 4.900097 
1 1 1   33   12    5 o   26.603   3.3439   7.6198   1.1991   11.689   2.7156   4.4022   2.1473   33.388   4.0668   19.819   5.3091 13.56870 6.687744 
1 1 1   33   12    6 f   11.456   3.5467  -0.5624   1.1264  -1.9169   2.1135   0.9830   2.4115   9.4049   4.4124   13.507   5.5540 -4.102199 7.093400 
1 1 1   33   12    7 o   42.666   2.1195   18.787   1.2694   19.655   2.4177   17.827   2.6726   43.798   2.7600   41.533   3.2175 2.264801 4.239054 
1 1 1   33   12    8 o   40.279   2.4378   17.185   1.3357   14.494   2.9614   19.397   2.4330   37.087   3.9925   43.471   2.7984 -6.384338 4.875566 
1 1 1   33   12    9 o   53.573   1.7662   29.377   1.3260   28.748   2.8508   29.924   2.4791   52.942   2.6924   54.204   2.2868 -1.261658 3.532489 
1 1 1   33   12   10 o   17.723   3.7493   3.4234   1.1299   5.2900   2.1074   1.2657   2.4361   21.638   4.9712   13.808   5.6139 7.830304 7.498599 
1 1 1   33   12   11 o   13.542   4.0022   0.9692   1.2737   1.0138   2.7556   0.9308   2.3685   13.942   5.8498   13.143   5.4634 0.7989902 8.004326 
1 1 1   33   12   12 o   63.119   1.7485   40.526   1.5375   44.771   3.5082   37.214   2.7371   65.905   2.6616   60.333   2.2684 5.572025 3.497085 
1 1 1   33   12   13 o   31.620   3.2649   11.065   1.3992   14.294   3.0106   8.2606   2.6143   36.371   4.1386   26.869   5.0506 9.502752 6.529716 
1 1 1   33   12   14 o   49.551   1.8972   25.381   1.3282   25.891   2.7402   24.902   2.5774   49.999   2.7403   49.104   2.6244 0.8943291 3.794317 
1 1 1   33   12   15 o   26.680   3.5401   8.2278   1.2743   7.0871   2.7924   9.1853   2.3439   24.219   5.8272   29.142   4.0216 -4.922890 7.080211 
1 1 1   33   12   16 o   12.350   3.9314  -0.2394   1.3596   0.5130   2.1012  -1.6189   3.8523   11.750   5.0258   12.950   6.0469 -1.200706 7.862833 
1 1 1   33   12   17 o   23.317   3.6265   6.6239   1.1469   5.1272   2.7771   7.6769   1.9538   19.994   6.2578   26.640   3.6670 -6.645988 7.253009 
1 1 1   33   12   18 o   11.309   3.6583  -0.4377   1.2019  -0.1843   1.8739  -0.8909   3.3515   10.187   4.5356   12.432   5.7410 -2.245135 7.316531 
1 1 1   33   12   19 o   13.046   3.8657   1.0349   1.2412   2.1135   2.3531  -0.1690   2.6266   14.309   5.6256   11.782   5.3036 2.527615 7.731440 
1 1 1   33   12   20 f   13.737   4.2472   0.1321   1.7375   2.9307   3.0904  -3.4621   3.9690   15.852   6.3718   11.623   5.6173 4.229553 8.494339 
1 1 1   33   12   21 o   24.855   3.7708   7.7603   1.2854   8.2514   2.4791   7.2315   2.6696   26.079   4.9327   23.632   5.7048 2.446842 7.541610 
1 1 1   33   12   22 o   13.704   4.5687   0.5791   1.5979   3.9260   5.9996  -0.6359   2.1780   17.249   7.8562   10.159   4.6659 7.090382 9.137334 
1 1 1   33   13    0 o   28.905   3.1589   8.8976   1.2453   11.216   2.6726   6.8751   2.3316   32.740   4.0816   25.070   4.8223 7.670139 6.317787 
1 1 1   33   13    1 o   35.020   2.4512   12.351   1.1675   14.868   2.9215   10.675   1.9446   37.776   3.8668   32.265   3.0135 5.511166 4.902395 
1 1 1   33   13    2 o   24.485   3.1525   6.4678   1.0484   6.8444   1.9323   6.0211   2.2917   25.655   3.7660   23.315   5.0568 2.339489 6.305031 
1 1 1   33   13    3 o   57.201   1.9021   33.260   1.5329   36.412   3.2870   30.505   2.8723   59.703   2.7528   54.698   2.6256 5.005146 3.804190 
1 1 1   33   13    4 o   41.654   2.1347   17.915   1.2354   16.752   2.6972   18.899   2.2794   40.274   3.3486   43.034   2.6484 -2.760021 4.269325 
1 1 1   33   13    5 o   27.115   2.9242   7.7314   1.1187   6.9642   2.1719   8.5463   2.3071   25.699   4.2257   28.531   4.0431 -2.832176 5.848352 
1 1 1   33   13    6 f   20.145   3.9631   4.5711   1.1852   3.4222   2.2456   5.8552   2.5098   17.607   5.6428   22.684   5.5663 -5.077057 7.926238 
1 1 1   33   13    7 o   36.904   2.4739   14.167   1.2898   14.411   2.6604   13.938   2.5037   37.179   3.5777   36.629   3.4176 0.5499458 4.947716 
1 1 1   33   13    8 o   27.022   2.5649   7.3978   0.9505   9.6553   2.3470   5.8614   1.5974   30.295   3.8735   23.749   3.3631 6.546011 5.129815 
1 1 1   33   13    9 o   43.858   2.4035   20.200   1.4539   18.684   3.2287   21.443   2.6450   42.107   3.8339   45.610   2.8996 -3.502602 4.806906 
1 1 1   33   13   10 o   59.410   1.8953   36.153   1.5860   39.362   3.4068   33.359   2.9676   61.820   2.7554   57.001   2.6031 4.819576 3.790580 
1 1 1   33   13   11 o   44.190   1.9968   20.341   1.2295   18.229   2.6051   22.229   2.3286   41.845   3.1128   46.534   2.5020 -4.689251 3.993652 
1 1 1   33   13   12 o   25.320   3.7288   7.3290   1.2811   8.5524   2.8570   6.3345   2.3224   27.159   5.4516   23.481   5.0887 3.678398 7.457540 
1 1 1   33   13   13 o   12.923   3.7163   1.0934   1.0730   0.4178   2.0398   1.8432   2.2641   11.623   4.9611   14.224   5.5346 -2.601137 7.432619 
1 1 1   33   13   14 o   18.381   4.4775   3.8571   1.4502   5.5941   3.0689   2.3009   2.7494   21.213   6.5662   15.549   6.0890 5.663907 8.954961 
1 1 1   33   13   15 o   16.153   3.9037   2.9167   1.0907   4.0366   2.3163   1.9200   2.0613   18.305   5.7123   14.001   5.3221 4.303625 7.807346 
1 1 1   33   13   16 o   43.610   2.4350   20.169   1.4899   23.642   3.2963   17.305   2.7187   46.950   3.5104   40.270   3.3756 6.679916 4.870096 
1 1 1   33   13   17 o   14.806   3.9749   2.3080   1.1604   2.7126   2.1381   1.8278   2.5375   15.385   5.4886   14.228   5.7510 1.156750 7.949781 
1 1 1   33   13   18 o   30.357   3.1803   10.442   1.3399   11.621   3.0904   9.5386   2.3654   31.491   4.9069   29.223   4.0472 2.267714 6.360618 
1 1 1   33   13   19 o   16.620   4.4866   2.6313   1.6930   5.5726   3.1242  -0.8479   3.6956   20.251   6.6637   12.988   6.0095 7.263128 8.973233 
1 1 1   33   13   20 o   13.412   4.0419   0.9997   1.3715   2.1043   2.0890  -1.1121   3.9936   13.870   5.3328   12.954   6.0752 0.9162235 8.083749 
1 1 1   33   13   21 o   31.305   3.1425   11.387   1.3835   12.251   2.7187   10.491   2.8170   32.798   4.1446   29.811   4.7248 2.987148 6.285003 
1 1 1   33   13   22 o   17.164   4.8335   4.0079   1.9042   1.8002   5.0842   5.3299   3.0443   15.384   7.0917   18.944   6.5696 -3.559324 9.667036 
1 1 1   33   14    0 o   32.641   2.6849   11.155   1.2055   10.512   2.7187   11.667   2.1658   31.611   4.3003   33.671   3.2160 -2.060268 5.369824 
1 1 1   33   14    1 o   67.889   1.7891   46.979   1.7133   51.382   3.4591   42.658   3.3946   71.090   2.4329   64.687   2.6238 6.402596 3.578175 
1 1 1   33   14    2 o   31.841   2.8473   11.177   1.1048   8.8105   2.7648   12.752   1.8401   28.313   5.0656   35.369   2.6013 -7.056686 5.694504 
1 1 1   33   14    3 o   25.758   3.5119   7.3584   1.2348   5.6648   2.5651   8.9303   2.3808   22.337   5.7175   29.180   4.0795 -6.842552 7.023734 
1 1 1   33   14    4 o   67.994   1.6041   46.534   1.5096   50.550   3.5113   43.506   2.6481   70.435   2.4926   65.553   2.0198 4.882126 3.208204 
1 1 1   33   14    5 o   57.260   1.8737   33.684   1.4949   31.645   3.2379   35.432   2.7771   55.510   2.9165   59.010   2.3531 -3.499294 3.747372 
1 1 1   33   14    6 o   14.023   3.6998   0.5992   1.1949  -2.5928   2.3685   3.8492   2.4115   9.5456   4.5449   18.500   5.8393 -8.954182 7.399523 
1 1 1   33   14    7 o   66.191   1.6438   44.598   1.5072   44.830   3.4161   44.415   2.6972   66.206   2.5799   66.176   2.0379 0.2944946E-01 3.287683 
1 1 1   33   14    8 o   19.878   4.1856   4.5559   1.2642   5.0872   2.6388   4.0673   2.4269   20.895   5.9984   18.861   5.8393 2.033329 8.371239 
1 1 1   33   14    9 o   35.200   2.7160   13.056   1.3399   15.845   2.8508   10.583   2.5283   38.820   3.6719   31.580   4.0029 7.239708 5.431941 
1 1 1   33   14   10 o   24.824   3.2460   6.7738   1.0951   6.6355   1.9753   6.9458   2.4576   24.967   3.9558   24.681   5.1475 0.2860870 6.491929 
1 1 1   33   14   11 o   15.158   4.2023   2.0051   1.3282   1.3210   2.7832   2.6296   2.5405   14.330   5.9375   15.987   5.9483 -1.657166 8.404512 
1 1 1   33   14   12 o   41.042   2.2797   17.732   1.3131   19.043   2.5344   16.322   2.7249   42.771   2.9627   39.313   3.4656 3.458290 4.559424 
1 1 1   33   14   13 o   41.013   2.3465   17.691   1.3589   18.156   2.8262   17.262   2.6173   41.475   3.4072   40.550   3.2273 0.9242859 4.692981 
1 1 1   33   14   14 o   20.828   3.6330   5.1417   1.0791   6.1501   1.9999   3.9598   2.3439   23.401   4.4340   18.254   5.7562 5.146889 7.265977 
1 1 1   33   14   15 o   21.661   4.4024   5.9436   1.4365   5.0995   2.9829   6.7277   2.7709   20.003   6.5112   23.319   5.9268 -3.316109 8.804717 
1 1 1   33   14   16 o   31.449   2.5195   10.648   1.1194   10.429   2.2764   10.860   2.2026   31.068   3.6635   31.831   3.4599 -0.7625065 5.039052 
1 1 1   33   14   17 o   28.834   3.1731   9.6609   1.1601   8.3251   2.7863   10.614   1.9876   26.086   5.5111   31.582   3.1467 -5.495958 6.346222 
1 1 1   33   14   18 o   18.731   4.2005   4.5475   1.3170   5.8644   2.4852   3.0628   2.8017   21.433   5.6980   16.029   6.1732 5.403984 8.400989 
1 1 1   33   14   19 o   12.398   3.8834   0.6365   1.0993   0.5222   1.5544   0.9124   3.7540   10.404   4.3809   14.392   6.4135 -3.987934 7.766895 
1 1 1   33   14   20 o   21.415   3.7653   5.9960   1.3492   2.1842   3.0382   9.0409   2.4269   14.765   6.1658   28.066   4.3236 -13.30115 7.530634 
1 1 1   33   14   21 o   19.196   4.7691   5.3513   1.6588   4.3745   3.9322   6.0641   2.8692   17.565   7.1355   20.826   6.3295 -3.261034 9.538195 
1 1 1   33   15    0 o   15.190   4.0235   1.9465   1.2083   0.8387   2.5559   2.9399   2.2917   13.639   5.6729   16.741   5.7072 -3.101995 8.046974 
1 1 1   33   15    1 o   11.853   3.4874   0.5146   0.9681   0.9462   2.0429   0.1260   1.8401   12.730   5.1542   10.975   4.6991 1.755404 6.974760 
1 1 1   33   15    2 o   61.589   1.7835   38.790   1.5353   36.892   3.3024   40.440   2.8692   60.068   2.7489   63.110   2.2732 -3.041592 3.567034 
1 1 1   33   15    3 o   43.103   2.0802   19.035   1.2646   21.234   2.6481   17.025   2.4207   45.493   2.9104   40.713   2.9729 4.779575 4.160373 
1 1 1   33   15    4 o   68.298   1.9185   47.815   1.8449   46.071   3.8431   49.425   3.5482   67.007   2.8677   69.589   2.5494 -2.582443 3.837020 
1 1 1   33   15    5 o   33.475   2.9555   12.298   1.2756   17.391   2.6173   7.4557   2.4883   41.023   3.1901   25.926   4.9763 15.09630 5.911075 
1 1 1   33   15    6 o   19.615   3.7207   4.3174   1.0359   4.7063   2.3962   4.0212   1.8248   20.263   5.6838   18.967   4.8031 1.295822 7.441463 
1 1 1   33   15    7 o   67.125   1.8242   45.422   1.7032   53.447   3.9537   39.349   2.9921   72.155   2.7397   62.095   2.4093 10.06086 3.648388 
1 1 1   33   15    8 o   56.826   1.9137   33.128   1.5089   33.608   3.4099   32.747   2.7064   57.028   2.9897   56.624   2.3898 0.4031754 3.827470 
1 1 1   33   15    9 o   57.100   1.7021   33.352   1.3721   33.669   2.8477   33.058   2.6481   57.320   2.4841   56.881   2.3277 0.4389191 3.404254 
1 1 1   33   15   10 o   56.574   1.8850   33.027   1.4619   32.594   3.3884   33.356   2.5713   56.008   3.0249   57.141   2.2499 -1.132416 3.769934 
1 1 1   33   15   11 o   19.976   3.9407   4.6950   1.1661   3.8584   2.2856   5.5665   2.3808   18.174   5.6748   21.778   5.4692 -3.603571 7.881330 
1 1 1   33   15   12 o   13.976   3.3892   1.5921   0.9683  -1.0783   2.4883   3.2932   1.5852   10.948   5.0111   17.004   4.5645 -6.055975 6.778309 
1 1 1   33   15   13 o   16.502   3.2339   1.7119   1.1225  -2.9768   2.1412   6.8782   2.3593   8.5111   4.1156   24.493   4.9893 -15.98215 6.467700 
1 1 1   33   15   14 o   18.402   4.0704   4.0575   1.2166   2.9645   2.6634   4.9766   2.2395   16.387   6.0917   20.417   5.4004 -4.029737 8.140875 
1 1 1   33   15   15 o   11.232   3.4013   0.3984   0.9641   0.6789   1.7971   0.0737   2.0797   11.348   4.7407   11.116   4.8787 0.2314911 6.802619 
1 1 1   33   15   16 o   43.443   2.4857   20.389   1.5085   24.386   3.0781   16.549   2.9583   47.889   3.2138   38.997   3.7930 8.891872 4.971445 
1 1 1   33   15   17 o   30.917   3.4239   11.635   1.3487   16.214   2.6388   6.8475   2.7587   38.746   3.4053   23.088   5.9410 15.65844 6.847708 
1 1 1   33   15   18 o   15.545   4.4753   2.0270   1.6842   4.0397   3.0075  -0.5345   3.8277   17.706   6.4903   13.385   6.1635 4.321737 8.950537 
1 1 1   33   15   19 o   23.583   3.5199   6.8248   1.1471   5.4467   2.4791   8.0118   2.1350   20.432   5.7975   26.733   3.9933 -6.300180 7.039730 
1 1 1   33   15   20 o   12.325   3.7591   0.7916   1.2007   1.2288   2.1903   0.2611   2.6573   12.558   5.2392   12.092   5.3920 0.4657059 7.518202 
1 1 1   33   15   21 o   15.176   4.6209   1.6212   1.9550  -2.2149   5.5757   3.6925   3.0106   13.816   6.6740   16.537   6.3929 -2.720629 9.241856 
1 1 1   33   16    0 o   14.657   3.8051   1.8893   1.0587   2.9399   2.2303   0.9400   2.0152   16.664   5.6302   12.650   5.1202 4.014296 7.610184 
1 1 1   33   16    1 o   36.934   2.6324   14.060   1.3605   17.219   3.0382   11.498   2.4637   40.644   3.7376   33.224   3.7078 7.419365 5.264726 
1 1 1   33   16    2 o   12.248   3.5967   0.6756   0.9583   1.1766   2.5068   0.3656   1.5514   13.954   5.6876   10.541   4.4042 3.413492 7.193466 
1 1 1   33   16    3 o   57.835   1.7797   33.938   1.4430   36.667   3.1887   31.682   2.6358   59.878   2.6627   55.791   2.3622 4.087799 3.559466 
1 1 1   33   16    4 f   13.259   4.0655   0.1304   1.4131   0.7188   2.5436  -0.6052   3.1795   13.355   5.6128   13.162   5.8829 0.1929932 8.130928 
1 1 1   33   16    5 o   49.973   1.8887   25.732   1.3105   24.023   2.8662   27.172   2.4146   48.297   2.9672   51.650   2.3375 -3.352943 3.777333 
1 1 1   33   16    6 f   18.725   4.0230   3.9170   1.1156   4.3131   2.8262   3.6587   1.8432   19.400   6.3379   18.050   4.9566 1.350065 8.045924 
1 1 1   33   16    7 o   19.768   4.2447   4.5112   1.3311   3.2625   2.7494   5.6832   2.5805   17.430   6.2235   22.107   5.7739 -4.676666 8.489370 
1 1 1   33   16    8 o   13.692   3.8495   1.3824   1.1255   1.8678   2.0613   0.7987   2.4791   14.184   5.3419   13.201   5.5444 0.9821215 7.699064 
1 1 1   33   16    9 o   32.119   2.9193   11.009   1.3207   12.116   2.8385   10.045   2.4699   33.570   4.2277   30.667   4.0270 2.903244 5.838680 
1 1 1   33   16   10 o   17.655   3.8187   3.5859   1.0451   3.2072   2.3777   3.8830   1.8647   16.907   5.8115   18.404   4.9553 -1.496593 7.637302 
1 1 1   33   16   11 o   27.576   3.3990   8.4009   1.2767   11.253   2.9123   6.1747   2.2733   32.019   4.5477   23.134   5.0527 8.884682 6.797935 
1 1 1   33   16   12 o   11.124   3.6793  -2.0793   1.4489  -0.8878   2.5313  -3.6741   3.3884   11.235   5.1133   11.014   5.2918 0.2213612 7.358564 
1 1 1   33   16   13 o   43.844   2.4492   20.333   1.5123   20.874   3.2133   19.851   2.8570   44.276   3.6287   43.413   3.2904 0.8630371 4.898437 
1 1 1   33   16   14 o   16.419   4.1499   3.0965   1.2180   3.3884   2.5958   2.8385   2.2948   16.983   6.0488   15.856   5.6832 1.126980 8.299824 
1 1 1   33   16   15 o   24.305   3.6809   6.9022   1.2015   8.4449   2.8508   5.7784   2.0767   26.386   5.5746   22.224   4.8081 4.161589 7.361702 
1 1 1   33   16   16 f   44.675   2.1870   21.165   1.3811   22.121   2.8170   20.244   2.7095   45.672   3.0839   43.677   3.1017 1.994980 4.373939 
1 1 1   33   16   17 o   21.013   4.0278   5.6597   1.3590   2.6696   2.6757   8.7460   2.7617   15.355   6.0081   26.671   5.3660 -11.31601 8.055513 
1 1 1   33   16   18 o   16.415   4.1972   3.2246   1.2860   4.2301   2.5252   2.1811   2.6204   18.156   5.9908   14.675   5.8802 3.481927 8.394489 
1 1 1   33   16   19 o   26.649   3.7893   8.9690   1.4077   5.4927   2.7249   12.684   2.9123   20.103   6.1800   33.195   4.3866 -13.09179 7.578607 
1 1 1   33   16   20 o   31.126   4.9391   14.901   1.9999   11.007   6.1071   16.798   2.9737   23.512   9.1020   38.739   3.8381 -15.22667 9.878139 
1 1 1   33   16   21 f   14.480   4.6179   1.2037   1.9850  -0.9124   5.7815   2.3101   3.0228   14.404   6.9188   14.555   6.1181 -0.1511631 9.235811 
1 1 1   33   17    0 o   35.483   2.4484   13.062   1.2273   13.117   2.3962   13.004   2.5160   35.595   3.3659   35.370   3.5566 0.2248001 4.896801 
1 1 1   33   17    1 o   43.586   2.2080   19.596   1.3515   19.421   2.8877   19.750   2.5405   43.312   3.3336   43.861   2.8962 -0.5486908 4.415946 
1 1 1   33   17    2 o   39.568   2.0844   16.078   1.1648   16.795   2.4238   15.415   2.2426   40.396   3.0001   38.739   2.8944 1.656315 4.168711 
1 1 1   33   17    3 o   54.604   1.9433   30.399   1.4795   32.299   3.3331   28.883   2.6604   56.014   2.9752   53.193   2.5007 2.821377 3.886546 
1 1 1   33   17    4 o   49.163   2.1084   24.737   1.4551   27.476   3.2072   22.462   2.6634   51.574   3.1093   46.752   2.8485 4.821941 4.216815 
1 1 1   33   17    5 o   44.587   2.0855   20.487   1.3141   20.367   2.5682   20.613   2.6911   44.482   2.8868   44.693   3.0106 -0.2117271 4.171008 
1 1 1   33   17    6 o   14.563   3.5951   1.7791   1.0426  -0.3625   2.3501   3.4867   1.8739   11.533   5.1122   17.594   5.0561 -6.060809 7.190178 
1 1 1   33   17    7 o   28.604   3.0462   9.0055   1.1610   6.4020   2.2886   11.686   2.3562   23.824   4.9663   33.384   3.5289 -9.560228 6.092405 
1 1 1   33   17    8 o   32.170   2.9710   11.024   1.3312   14.214   2.9307   8.3681   2.4392   36.500   4.0146   27.840   4.3807 8.660330 5.942007 
1 1 1   33   17    9 f   52.539   2.0932   29.266   1.4868   24.330   3.3270   33.254   2.6880   48.095   3.4588   56.984   2.3586 -8.889107 4.186396 
1 1 1   33   17   10 f   13.287   3.8421   1.1520   1.1458   0.6052   2.1658   1.7664   2.4330   12.191   5.1540   14.384   5.6995 -2.192286 7.684276 
1 1 1   33   17   11 o   24.496   3.5547   6.9023   1.1904   7.3605   2.4422   6.4666   2.3224   25.334   4.9981   23.659   5.0560 1.674768 7.109434 
1 1 1   33   17   12 o   51.004   2.0206   27.005   1.4565   26.023   2.8324   28.044   2.9983   50.070   2.8284   51.938   2.8864 -1.868916 4.041191 
1 1 1   33   17   13 o   25.963   3.5469   8.0310   1.2516   10.958   2.4330   4.9306   2.5774   31.896   3.8140   20.030   5.9813 11.86648 7.093843 
1 1 1   33   17   14 o   14.376   3.8951   1.9236   1.1430   3.2133   2.4054   0.7557   2.1780   16.530   5.8292   12.222   5.1680 4.308145 7.790192 
1 1 1   33   17   15 o   14.252   4.0927   1.6659   1.3037   2.8385   2.7924   0.6390   2.4453   16.000   6.1628   12.505   5.3872 3.495028 8.185493 
1 1 1   33   17   16 f   44.822   2.3306   21.490   1.4720   23.707   3.1519   19.547   2.7617   46.923   3.3585   42.721   3.2323 4.202499 4.661291 
1 1 1   33   17   17 o   17.993   4.3476   4.1671   1.3205   3.6895   2.4330   4.7339   2.8877   17.117   5.8791   18.869   6.4064 -1.752546 8.695210 
1 1 1   33   17   18 o   24.422   4.4574   7.8947   1.5284   8.8197   3.4959   7.1762   2.7156   25.200   6.7848   23.644   5.7828 1.556314 8.914804 
1 1 1   33   17   19 o   13.627   3.9237   0.9391   1.3431   2.8662   2.0029  -2.9829   4.0765   15.288   5.3262   11.967   5.7630 3.321956 7.847309 
1 1 1   33   17   20 o   16.363   5.0796   2.3162   1.9817   8.6722   5.7539  -1.0230   3.0228   21.259   8.6329   11.468   5.3554 9.790864 10.15911 
1 1 1   33   18    0 o   80.496   1.7580   65.882   1.9737   68.420   4.4145   63.830   3.5697   81.751   2.6999   79.242   2.2524 2.509621 3.516094 
1 1 1   33   18    1 o   14.558   4.2719   1.0356   1.4674   1.9323   2.7341  -0.0031   3.1672   15.383   6.0587   13.733   6.0239 1.650067 8.543730 
1 1 1   33   18    2 o   13.054   3.7507   0.7350   1.1446   2.0122   2.1565  -0.7096   2.4392   14.697   5.4780   11.410   5.1248 3.287270 7.501417 
1 1 1   33   18    3 o   36.282   2.6970   14.005   1.3534   11.529   2.8170   16.294   2.6051   32.931   4.2772   39.634   3.2864 -6.702785 5.393956 
1 1 1   33   18    4 o   44.636   2.0214   20.535   1.2726   22.244   2.5467   18.828   2.5436   46.549   2.7355   42.724   2.9768 3.825001 4.042825 
1 1 1   33   18    5 o   28.674   3.3317   8.8931   1.2679   13.932   2.9491   5.0934   2.2241   36.232   4.0698   21.115   5.2761 15.11632 6.663366 
1 1 1   33   18    6 o   31.421   2.8988   10.417   1.2714   13.213   2.8232   8.1254   2.3132   35.266   4.0027   27.576   4.1942 7.689487 5.797681 
1 1 1   33   18    7 o   14.395   3.8756   1.8733   1.0921   1.4438   2.5713   2.1903   1.8985   14.209   5.7708   14.580   5.1749 -0.3706064 7.751244 
1 1 1   33   18    8 o   28.309   3.4907   9.0192   1.3190   8.4664   3.0013   9.4525   2.3531   26.857   5.7541   29.760   3.9536 -2.902115 6.981425 
1 1 1   33   18    9 o   31.981   2.7229   10.945   1.2149   8.6262   2.3439   13.440   2.5221   28.295   4.1420   35.668   3.5355 -7.372965 5.445728 
1 1 1   33   18   10 o   16.136   4.2088   2.7351   1.2708   3.6895   2.7587   1.9200   2.3562   17.799   6.2460   14.473   5.6431 3.326639 8.417624 
1 1 1   33   18   11 o   60.030   1.8818   37.274   1.5912   32.692   3.1089   42.077   3.2594   56.169   2.7674   63.891   2.5507 -7.722473 3.763636 
1 1 1   33   18   12 f   16.316   4.2618   2.8948   1.3034   2.5866   2.8846   3.1488   2.3777   16.020   6.2443   16.612   5.8016 -0.5924129 8.523531 
1 1 1   33   18   13 o   19.655   3.6631   4.4478   1.1499   1.6097   2.1289   7.7814   2.5006   13.486   5.3352   25.825   5.0207 -12.33905 7.326107 
1 1 1   33   18   14 o   25.668   3.8867   8.1951   1.4291   4.6879   2.9338   11.526   2.7863   19.142   6.4573   32.193   4.3275 -13.05040 7.773345 
1 1 1   33   18   15 o   16.449   4.0067   3.2458   1.1358   3.6280   2.2610   2.8600   2.2825   17.199   5.6688   15.698   5.6639 1.500822 8.013428 
1 1 1   33   18   16 o   53.502   2.1143   30.251   1.5736   32.711   3.5850   28.327   2.8047   55.130   3.2514   51.873   2.7034 3.256718 4.228507 
1 1 1   33   18   17 o   30.860   3.2288   10.789   1.2260   11.532   3.3270   10.356   1.9415   30.557   5.6567   31.163   3.1151 -0.6063519 6.457693 
1 1 1   33   18   18 o   10.020   3.1016  -0.5067   0.8994  -2.2180   1.7142   1.3824   1.8924   7.6351   3.6903   12.404   4.9860 -4.768978 6.203106 
1 1 1   33   18   19 o   15.812   3.8600   2.6802   1.0628   5.8122   2.7494   0.7066   1.7326   20.637   6.1808   10.986   4.6255 9.650736 7.719948 
1 1 1   33   18   20 o   19.905   4.2172   5.4767   1.5418   0.7956   5.5910   7.2591   2.1289   15.198   7.1388   24.611   4.4917 -9.413623 8.434347 
1 1 1   33   19    0 o   21.365   4.0872   5.2307   1.2667   6.1624   2.6911   4.4022   2.3931   23.104   5.8222   19.626   5.7377 3.477184 8.174317 
1 1 1   33   19    1 o   18.990   4.1331   4.0812   1.2309   4.9428   2.5313   3.2655   2.3962   20.690   5.8543   17.290   5.8358 3.400490 8.266163 
1 1 1   33   19    2 o   26.514   3.7242   8.0704   1.3519   5.4528   2.8140   10.491   2.6020   21.571   6.1948   31.457   4.1357 -9.886246 7.448442 
1 1 1   33   19    3 o   36.131   2.4833   13.543   1.2212   14.254   2.9399   13.038   2.0890   36.706   4.0047   35.557   2.9375 1.148285 4.966522 
1 1 1   33   19    4 o   10.127   3.2199  -1.0238   0.9916  -2.3347   1.8801   0.4393   2.0982   8.3094   3.9802   11.945   5.0627 -3.635997 6.439889 
1 1 1   33   19    5 o   14.434   4.1179   1.5288   1.2928   1.8954   2.7126   1.1950   2.4699   15.131   6.0110   13.736   5.6300 1.394984 8.235816 
1 1 1   33   19    6 o   12.340   3.5255   0.6894   0.9634  -0.5007   1.6804   2.2886   2.2579   9.5249   4.2664   15.155   5.6139 -5.630432 7.051070 
1 1 1   33   19    7 o   26.270   3.6691   7.8272   1.3040   8.8043   2.8877   7.0226   2.3777   27.647   5.4156   24.892   4.9518 2.754158 7.338147 
1 1 1   33   19    8 o   14.116   3.9209   1.6897   1.1502   1.3210   2.2641   2.0705   2.3378   13.455   5.4349   14.777   5.6529 -1.322368 7.841782 
1 1 1   33   19    9 o   24.177   3.8667   6.8455   1.2894   7.9411   2.7709   5.8921   2.4115   26.004   5.4975   22.350   5.4389 3.653902 7.733305 
1 1 1   33   19   10 o   38.975   2.7569   16.626   1.3885   14.589   3.4529   17.996   2.3224   36.292   4.7572   41.658   2.7875 -5.366821 5.513705 
1 1 1   33   19   11 o   37.708   2.6070   15.320   1.3575   13.455   2.9276   16.933   2.5313   35.227   4.1554   40.188   3.1493 -4.961205 5.213957 
1 1 1   33   19   12 o   41.137   2.5095   18.297   1.4293   14.792   2.9245   21.648   2.7955   36.908   3.9619   45.365   3.0811 -8.456676 5.018961 
1 1 1   33   19   13 o   28.751   3.2469   9.3833   1.2639   9.1853   2.7863   9.5478   2.3132   27.906   5.1863   29.596   3.9080 -1.690069 6.493861 
1 1 1   33   19   14 o   11.370   3.7525  -1.1235   1.2729  -2.0152   1.9784   0.4854   3.5697   8.6705   4.1362   14.069   6.2623 -5.398869 7.504939 
1 1 1   33   19   15 o   12.925   4.1383   0.0336   1.5350  -0.5530   2.5559   0.9155   3.8431   11.281   5.1353   14.569   6.4908 -3.287852 8.276537 
1 1 1   33   19   16 o   19.912   3.8296   4.9312   1.2411   7.7691   2.4883   2.1074   2.4760   25.417   5.0747   14.408   5.7368 11.00860 7.659216 
1 1 1   33   19   17 o   56.391   2.1606   33.533   1.6542   36.910   4.0520   31.202   2.7955   58.221   3.4798   54.560   2.5619 3.661144 4.321113 
1 1 1   33   19   18 o   30.227   3.1996   10.670   1.2205   10.503   3.0874   10.780   2.0183   28.873   5.5442   31.581   3.1954 -2.707808 6.399130 
1 1 1   33   19   19 o   21.512   5.0841   6.6332   1.6169   9.6031   5.0811   5.2470   2.3716   23.073   8.4382   19.951   5.6735 3.122673 10.16815 
1 1 1   33   20    0 o   34.501   2.7221   12.571   1.3168   11.839   2.7740   13.231   2.5068   33.402   4.1525   35.600   3.5207 -2.198299 5.444174 
1 1 1   33   20    1 o   15.977   3.6877   2.5836   1.0530   4.1349   1.9876   0.8356   2.2395   19.106   5.1032   12.848   5.3249 6.258142 7.375426 
1 1 1   33   20    2 o   32.179   2.5942   10.579   1.1299   12.755   2.8600   9.1576   1.8678   34.636   4.1287   29.722   3.1421 4.913445 5.188363 
1 1 1   33   20    3 o   17.599   3.9745   3.3200   1.2320   1.2196   2.7249   5.0534   2.2487   14.228   5.8839   20.970   5.3448 -6.741594 7.949068 
1 1 1   33   20    4 o   17.312   4.1066   2.9822   1.2782   5.6310   2.8201   0.7864   2.3378   21.726   6.1894   12.897   5.3988 8.828959 8.213120 
1 1 1   33   20    5 o   29.874   3.5542   10.002   1.4232   9.6614   3.2164   10.273   2.5528   28.778   5.7918   30.970   4.1214 -2.192213 7.108493 
1 1 1   33   20    6 o   31.602   2.5328   10.441   1.1147   13.514   2.4760   7.9258   2.0275   35.850   3.4533   27.354   3.7061 8.496428 5.065591 
1 1 1   33   20    7 o   17.616   4.1545   3.2080   1.2196   6.0365   3.0536   1.3271   2.0306   22.160   6.4822   13.071   5.1982 9.089420 8.309031 
1 1 1   33   20    8 o   29.760   3.1176   9.9141   1.2380   8.0087   2.6051   11.640   2.3593   26.388   5.1188   33.132   3.5604 -6.744154 6.235251 
1 1 1   33   20    9 o   26.470   3.6360   8.3556   1.2407   6.2300   3.0106   9.8458   2.1105   22.421   6.3974   30.518   3.4577 -8.097208 7.272071 
1 1 1   33   20   10 o   27.181   3.3984   8.2692   1.2649   10.472   2.7310   6.3683   2.3562   30.947   4.4123   23.415   5.1699 7.532595 6.796799 
1 1 1   33   20   11 o   13.192   3.8937   0.7420   1.2781  -0.8417   2.7310   2.1350   2.4023   11.623   5.2955   14.761   5.7098 -3.138030 7.787390 
1 1 1   33   20   12 f   20.382   3.6328   4.9041   1.0311   5.5019   2.3654   4.4421   1.8278   21.261   5.5165   19.503   4.7284 1.758551 7.265628 
1 1 1   33   20   13 o   11.042   3.6763  -2.1554   1.4798  -0.8172   2.4545  -4.1871   3.7263   10.941   4.9950   11.143   5.3953 -0.2019911 7.352543 
1 1 1   33   20   14 o   37.476   2.4694   15.037   1.2986   17.848   2.8570   12.693   2.3808   40.644   3.5146   34.308   3.4697 6.335686 4.938758 
1 1 1   33   20   15 o   11.923   3.7031   0.3028   1.2106  -0.4055   2.3716   1.0414   2.4730   10.999   4.9903   12.848   5.4725 -1.849375 7.406215 
1 1 1   33   20   16 o   64.977   1.9780   44.069   1.7796   48.295   4.1349   40.876   3.1242   67.346   3.0699   62.608   2.4951 4.738029 3.955965 
1 1 1   33   20   17 f   19.514   4.0722   4.9989   1.2097   5.4866   2.3378   4.4759   2.5068   20.668   5.5410   18.361   5.9689 2.307039 8.144373 
1 1 1   33   20   18 o   15.835   4.5836   2.8906   1.5051   4.3100   4.1103   2.0705   2.3747   17.647   7.2529   14.024   5.6067 3.623775 9.167295 
1 1 1   33   20   19 o   21.727   4.7477   7.2575   1.9079   3.5451   5.4036   9.2836   2.9491   16.835   7.5910   26.620   5.7043 -9.785368 9.495346 
1 1 1   33   21    0 o   17.552   4.0853   3.3614   1.1312   4.3315   2.7986   2.7034   1.8985   19.341   6.3068   15.763   5.1945 3.578005 8.170637 
1 1 1   33   21    1 o   26.727   2.9382   7.6177   1.1103   7.6800   2.2518   7.5571   2.1903   26.817   4.1984   26.636   4.1116 0.1806946 5.876346 
1 1 1   33   21    2 o   51.948   2.0970   27.733   1.5170   29.943   3.4468   25.995   2.7095   53.631   3.2134   50.266   2.6952 3.365662 4.194049 
1 1 1   33   21    3 f   42.813   2.1404   18.914   1.2893   21.332   2.7955   16.844   2.3931   45.308   3.0850   40.318   2.9678 4.990929 4.280767 
1 1 1   33   21    4 o   34.784   2.6654   12.616   1.2734   14.488   3.0659   11.287   2.1780   36.730   4.1735   32.838   3.3163 3.891541 5.330725 
1 1 1   33   21    5 o   14.971   3.7317   1.9522   1.1107   3.9260   2.1473  -0.1628   2.3009   18.395   5.4527   11.547   5.0960 6.847944 7.463345 
1 1 1   33   21    6 o   12.289   3.9260  -0.9623   1.4798   0.3932   2.5037  -2.9215   3.6188   12.612   5.4426   11.967   5.6596 0.6457109 7.851954 
1 1 1   33   21    7 o   32.647   3.1705   12.085   1.3465   8.2729   2.7494   15.744   2.6388   26.678   5.3417   38.617   3.4166 -11.93996 6.340903 
1 1 1   33   21    8 o   12.078   3.6984   0.1990   1.1786  -0.5530   2.5190   0.8602   2.2149   11.534   5.1927   12.623   5.2676 -1.089424 7.396711 
1 1 1   33   21    9 o   28.020   3.4542   8.9113   1.2550   8.4173   3.0382   9.2590   2.1381   26.522   5.8831   29.519   3.6216 -2.997124 6.908422 
1 1 1   33   21   10 o   16.381   4.2071   2.9754   1.2307   3.1396   2.9829   2.8600   2.0951   16.875   6.4058   15.886   5.4557 0.9894238 8.414218 
1 1 1   33   21   11 o   38.171   2.7025   15.844   1.4350   15.065   3.1242   16.506   2.6542   36.973   4.2250   39.369   3.3709 -2.395592 5.404945 
1 1 1   33   21   12 o   22.845   4.0489   6.4157   1.3028   7.3451   2.8047   5.6095   2.4330   24.344   5.8291   21.347   5.6209 2.996435 8.097729 
1 1 1   33   21   13 o   12.384   3.8182  -0.1497   1.3363   1.5913   2.1504  -3.0075   3.5297   13.362   5.3382   11.405   5.4607 1.957328 7.636412 
1 1 1   33   21   14 o   13.117   4.0860   0.1229   1.5618   1.9354   2.7709  -2.2180   3.5789   14.422   5.9458   11.811   5.6061 2.610492 8.171937 
1 1 1   33   21   15 o   19.716   4.0872   4.9996   1.2694   6.1809   2.3316   3.5881   2.7863   22.459   5.2749   16.972   6.2446 5.486832 8.174299 
1 1 1   33   21   16 o   15.227   3.9317   2.1274   1.2610  -0.5960   2.4023   5.1364   2.6542   10.838   4.9455   19.616   6.1135 -8.777987 7.863343 
1 1 1   33   21   17 o   21.327   4.0625   5.9766   1.2779   7.2622   2.5528   4.6879   2.5590   23.958   5.4491   18.696   6.0268 5.262072 8.124990 
1 1 1   33   21   18 o   18.616   4.8506   4.9084   1.8330   2.6911   4.4728   6.4481   3.1058   16.063   7.0949   21.170   6.6162 -5.106987 9.701128 
1 1 1   33   22    0 f   31.012   3.1638   10.275   1.3676   11.812   3.1334   9.0839   2.4269   32.891   4.7634   29.134   4.1651 3.756948 6.327580 
1 1 1   33   22    1 o   21.193   3.7657   5.1958   1.1282   5.0995   2.2456   5.2931   2.2671   20.990   5.3359   21.397   5.3150 -0.4063473 7.531394 
1 1 1   33   22    2 o   39.241   2.3377   16.023   1.2907   17.879   2.8017   14.438   2.3931   41.290   3.3926   37.192   3.2172 4.097927 4.675496 
1 1 1   33   22    3 o   22.947   3.4636   5.9307   1.1337   8.9395   2.4453   3.3300   2.1135   28.801   4.2452   17.094   5.4739 11.70711 6.927162 
1 1 1   33   22    4 o   43.877   2.3706   20.302   1.4460   19.151   3.1549   21.277   2.6696   42.488   3.7127   45.266   2.9487 -2.777996 4.741258 
1 1 1   33   22    5 o   19.973   3.9457   4.7416   1.1831   3.7294   2.5436   5.6218   2.2118   17.894   6.0127   22.051   5.1109 -4.156889 7.891333 
1 1 1   33   22    6 o   16.081   4.2738   1.9435   1.5213   4.8077   2.8815  -1.2595   3.2225   19.825   6.3959   12.338   5.6704 7.487054 8.547555 
1 1 1   33   22    7 f   36.753   2.5305   14.342   1.3074   12.199   2.5344   16.626   2.7003   33.813   3.7477   39.694   3.4014 -5.881367 5.061083 
1 1 1   33   22    8 o   28.456   2.8824   8.4664   1.0936   10.300   2.8631   7.3329   1.7695   30.532   4.6887   26.380   3.3538 4.151590 5.764745 
1 1 1   33   22    9 o   20.318   3.9480   4.9795   1.1768   5.4467   2.2426   4.4636   2.4760   21.468   5.2578   19.168   5.8908 2.299562 7.895911 
1 1 1   33   22   10 o   39.102   2.6771   16.675   1.4495   14.798   3.1089   18.315   2.7156   36.646   4.2418   41.558   3.2673 -4.912468 5.354215 
1 1 1   33   22   11 o   23.722   3.7412   6.7414   1.2248   7.5448   2.5190   5.9812   2.3839   25.227   5.1707   22.216   5.4084 3.010979 7.482455 
1 1 1   33   22   12 o   20.176   4.0345   5.0750   1.1985   4.8384   2.7371   5.2593   2.1320   19.430   6.2301   20.923   5.1278 -1.493380 8.068949 
1 1 1   33   22   13 o   12.786   4.0716   0.2255   1.4311   0.1659   2.2825   0.3256   3.8369   11.505   5.0768   14.067   6.3669 -2.562039 8.143132 
1 1 1   33   22   14 o   37.307   3.0939   15.908   1.5993   14.134   3.4038   17.480   3.0167   34.771   4.8945   39.843   3.7858 -5.071144 6.187735 
1 1 1   33   22   15 o   16.675   4.1607   3.4689   1.2257   3.2809   2.4392   3.6587   2.4637   16.329   5.8586   17.022   5.9094 -0.6930790 8.321336 
1 1 1   33   22   16 o   37.069   2.3088   14.840   1.2043   17.209   2.5651   12.743   2.2702   39.892   3.2150   34.246   3.3145 5.646137 4.617633 
1 1 1   33   22   17 o   20.489   4.9399   6.0957   1.6836   6.1041   5.3023   6.0918   2.4668   19.323   8.1116   21.655   5.6404 -2.331429 9.879888 
1 1 1   33   22   18 o   19.397   5.4018   5.8784   1.8978   9.7352   6.0518   4.1165   2.7648   21.598   8.8258   17.197   6.2308 4.401186 10.80359 
1 1 1   33   23    0 o   46.404   2.2466   22.551   1.4630   20.890   3.0474   24.084   2.8140   44.604   3.4161   48.204   2.9188 -3.600407 4.493233 
1 1 1   33   23    1 o   35.692   2.3951   13.358   1.1980   13.569   2.6051   13.179   2.2180   35.824   3.6359   35.561   3.1186 0.2630692 4.790152 
1 1 1   33   23    2 o   14.792   4.4665   1.0321   1.6586   1.5176   3.2379   0.5222   3.4007   15.215   6.3603   14.368   6.2726 0.8470049 8.933040 
1 1 1   33   23    3 f   58.621   1.9640   35.553   1.6013   35.727   3.5758   35.411   2.9000   58.544   3.0539   58.699   2.4702 -0.1543655 3.927918 
1 1 1   33   23    4 o   21.059   4.1257   5.3148   1.2653   5.6771   2.7126   4.9981   2.3716   21.621   6.0418   20.496   5.6197 1.125221 8.251342 
1 1 1   33   23    5 o   12.553   3.6569   0.9585   1.0513   1.1950   2.1166   0.7250   2.0890   12.937   5.2429   12.170   5.0992 0.7678699 7.313724 
1 1 1   33   23    6 o   35.489   2.7648   12.945   1.3347   18.696   3.3731   9.1791   2.2088   41.650   4.0493   29.327   3.7658 12.32309 5.529695 
1 1 1   33   23    7 o   39.454   2.2340   16.040   1.1691   17.738   3.0198   14.967   1.9077   40.792   3.7014   38.117   2.5025 2.675747 4.467965 
1 1 1   33   23    8 o   20.203   3.8761   4.9681   1.2109   2.9706   2.7464   6.5434   2.1658   16.461   6.1726   23.944   4.6898 -7.482601 7.752105 
1 1 1   33   23    9 o   12.302   3.8133   0.2649   1.2555   0.3963   2.2456   0.0983   2.8477   11.901   5.1453   12.702   5.6294 -0.8011055 7.626549 
1 1 1   33   23   10 o   19.505   4.1683   4.7599   1.2955   3.4929   2.8508   5.8153   2.3747   17.131   6.3151   21.880   5.4424 -4.748760 8.336676 
1 1 1   33   23   11 o   12.013   3.5645   0.2571   1.0609  -1.4316   1.8739   2.4607   2.4453   8.8872   4.1669   15.139   5.7844 -6.252202 7.128953 
1 1 1   33   23   12 o   20.481   4.5098   5.5552   1.4473   5.3299   3.2563   5.7354   2.6051   19.807   6.8016   21.155   5.9239 -1.348742 9.019667 
1 1 1   33   23   13 f   14.333   3.8247   2.2519   1.0341   2.4299   2.4945   2.1258   1.7664   14.869   5.8045   13.797   4.9821 1.072366 7.649410 
1 1 1   33   23   14 o   15.237   3.9636   2.5312   1.1181   4.0888   2.6143   1.3670   1.9538   17.860   6.0956   12.614   5.0680 5.245836 7.927227 
1 1 1   33   23   15 o   19.022   4.0868   4.7375   1.2016   4.0059   3.3393   5.1487   1.8770   17.324   6.7255   20.719   4.6450 -3.395044 8.173649 
1 1 1   33   23   16 o   15.297   3.7932   2.6828   1.0463   4.4882   2.3593   1.2442   1.8801   18.470   5.7653   12.125   4.9310 6.345469 7.586421 
1 1 1   33   23   17 o   15.824   4.7668   2.5554   1.3728   7.3728   5.2531   0.8509   1.8586   20.262   8.2418   11.386   4.7920 8.876163 9.533682 
1 1 1   33   24    0 o   13.626   4.1898   0.4784   1.4797   0.1966   2.6573   0.8325   3.3393   12.690   5.5422   14.563   6.2849 -1.872944 8.379504 
1 1 1   33   24    1 o   15.851   3.9176   2.7291   1.0903   2.1688   2.1504   3.3055   2.2118   14.714   5.4729   16.988   5.6068 -2.273794 7.835155 
1 1 1   33   24    2 o   29.218   3.0636   9.4605   1.1626   8.8596   2.7709   9.8949   2.0029   27.744   5.1861   30.691   3.2630 -2.946943 6.127197 
1 1 1   33   24    3 o   23.924   3.5734   6.5446   1.1570   7.3759   2.6173   5.8859   2.0736   25.106   5.3691   22.742   4.7171 2.363176 7.146887 
1 1 1   33   24    4 o   37.581   2.6233   15.278   1.3264   13.508   3.0659   16.629   2.3378   35.192   4.3559   39.970   2.9245 -4.778004 5.246585 
1 1 1   33   24    5 f   28.175   2.8623   8.7768   1.0761   6.8905   2.2333   10.531   2.0767   24.694   4.6916   31.656   3.2801 -6.962238 5.724524 
1 1 1   33   24    6 o   14.469   3.8672   1.1258   1.2875  -2.0029   2.6788   4.0212   2.4791   10.573   4.9618   18.366   5.9332 -7.792219 7.734490 
1 1 1   33   24    7 o   20.128   3.8468   4.8596   1.1389   5.9044   2.2886   3.8246   2.2671   22.375   5.2073   17.882   5.6636 4.493315 7.693634 
1 1 1   33   24    8 o   17.247   4.4044   3.5120   1.3732   4.0827   2.9553   3.0167   2.5651   18.205   6.4570   16.289   5.9917 1.916365 8.808715 
1 1 1   33   24    9 f   13.678   3.6851   1.5407   1.0659  -0.0369   2.1197   3.1365   2.1443   11.053   4.8830   16.302   5.5205 -5.248869 7.370202 
1 1 1   33   24   10 o   11.653   3.6005   0.0250   1.1570  -1.3117   2.6788   1.0414   2.0367   10.964   5.0896   12.341   5.0942 -1.376745 7.201057 
1 1 1   33   24   11 o   13.867   3.9002   1.4735   1.2406  -0.3840   2.8355   2.9184   2.2057   12.014   5.4528   15.720   5.5781 -3.706584 7.800497 
1 1 1   33   24   12 o   37.085   2.7270   15.280   1.4193   17.197   2.8324   13.354   2.8447   39.685   3.5686   34.486   4.1244 5.198349 5.453922 
1 1 1   33   24   13 f   17.829   4.0283   3.6900   1.3805   0.3779   3.1549   6.2669   2.4545   13.215   5.8845   22.444   5.5030 -9.229047 8.056637 
1 1 1   33   24   14 o   13.537   4.0772   1.3339   1.3589   1.6251   2.3716   0.9431   3.1826   13.445   5.5147   13.629   6.0069 -0.1841116 8.154383 
1 1 1   33   24   15 o   17.990   4.5201   4.3622   1.4137   5.2101   3.3454   3.7417   2.4484   19.033   6.8580   16.947   5.8902 2.086527 9.040286 
1 1 1   33   24   16 o   13.315   4.4167  -0.4268   1.9060   1.2042   5.0381  -1.4193   3.0659   15.359   7.0720   11.272   5.2930 4.086824 8.833421 
1 1 1   33   24   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   33   25    0 o   14.053   4.3199   0.4993   1.6228   1.4623   3.0106  -0.6267   3.5205   14.715   6.1410   13.391   6.0774 1.324036 8.639806 
1 1 1   33   25    1 o   26.837   2.9519   7.8030   1.1178   7.9165   2.3316   7.6984   2.1473   26.948   4.3262   26.727   4.0172 0.2211456 5.903728 
1 1 1   33   25    2 o   20.543   4.0056   5.0145   1.1867   5.1241   2.7371   4.9306   2.0951   20.500   6.1725   20.585   5.1069 -0.8547401E-01 8.011223 
1 1 1   33   25    3 o   42.501   2.3149   18.896   1.3748   19.959   3.0628   18.030   2.4945   43.417   3.5272   41.586   2.9991 1.830463 4.629897 
1 1 1   33   25    4 o   19.011   4.0556   4.2348   1.3090   1.8708   3.0474   6.0150   2.2948   15.279   6.2565   22.742   5.1622 -7.462744 8.111247 
1 1 1   33   25    5 o   13.104   3.6902   1.1407   1.0730  -0.1137   2.0951   2.4576   2.1995   11.017   4.8623   15.191   5.5522 -4.174140 7.380334 
1 1 1   33   25    6 o   34.378   2.8927   12.817   1.3397   13.372   3.2747   12.432   2.2671   34.507   4.7450   34.249   3.3097 0.2576561 5.785320 
1 1 1   33   25    7 o   14.169   3.8525   1.9841   1.0863   1.7418   2.1043   2.2426   2.2456   13.651   5.3308   14.688   5.5632 -1.037104 7.704929 
1 1 1   33   25    8 o   22.852   4.0994   6.6463   1.3733   4.7217   3.1027   8.1746   2.4637   19.159   6.6335   26.545   4.8184 -7.385498 8.198757 
1 1 1   33   25    9 o   18.804   4.1079   4.3662   1.3121   2.3439   2.9184   6.0180   2.3839   15.374   6.1869   22.233   5.4058 -6.859094 8.215837 
1 1 1   33   25   10 o   10.841   3.6929  -2.8786   1.5788  -2.3777   2.6296  -3.6311   3.9506   9.9699   4.7591   11.711   5.6481 -1.741122 7.385810 
1 1 1   33   25   11 o   17.004   4.2417   2.9742   1.4296   6.9274   3.2102  -0.1997   2.5774   22.396   6.6728   11.611   5.2386 10.78578 8.483450 
1 1 1   33   25   12 o   41.463   2.4812   18.636   1.4427   18.644   3.1058   18.629   2.6941   41.226   3.7668   41.699   3.2304 -0.4734459 4.962310 
1 1 1   33   25   13 o   14.852   4.0098   2.0019   1.3210  -0.4454   2.7740   4.2271   2.5221   11.709   5.3355   17.995   5.9872 -6.285754 8.019584 
1 1 1   33   25   14 o   15.758   4.0857   3.0839   1.1933   3.1918   2.3624   2.9737   2.4115   15.950   5.7614   15.566   5.7945 0.3834677 8.171316 
1 1 1   33   25   15 o   17.218   5.0354   3.8312   1.8072   4.9797   5.6218   3.2870   2.6634   18.347   8.0368   16.088   6.0689 2.259026 10.07079 
1 1 1   33   25   16 o   12.369   4.1853  -1.3521   1.7065   2.0091   4.8507  -3.1764   2.6327   15.524   7.0688   9.2144   4.4831 6.309560 8.370517 
1 1 1   33   26    0 o   17.974   4.2516   3.5405   1.1882   5.6586   3.2287   2.3071   1.8801   21.257   6.7614   14.692   5.1562 6.565390 8.503113 
1 1 1   33   26    1 o   13.621   3.3067   0.9267   1.0037  -2.3224   2.0920   3.9229   1.9292   8.8599   4.2329   18.382   5.0812 -9.521924 6.613358 
1 1 1   33   26    2 o   28.082   3.4318   8.6806   1.2955   10.608   3.1396   7.3267   2.2057   30.212   5.3898   25.952   4.2495 4.259954 6.863514 
1 1 1   33   26    3 o   20.025   3.3979   4.6755   1.0838   1.7019   2.3009   7.3236   2.0490   13.991   5.5430   26.058   3.9316 -12.06700 6.795797 
1 1 1   33   26    4 o   16.930   4.2309   3.2704   1.2467   4.2609   2.8570   2.5037   2.2118   18.633   6.3723   15.226   5.5674 3.406457 8.461804 
1 1 1   33   26    5 o   40.768   2.3971   17.634   1.3381   18.162   3.1457   17.243   2.3286   40.944   3.8415   40.592   2.8682 0.3517723 4.794142 
1 1 1   33   26    6 o   16.286   3.7962   2.8678   1.1617   0.4762   2.8017   4.5619   1.9845   12.983   5.6803   19.589   5.0378 -6.606346 7.592473 
1 1 1   33   26    7 f   25.617   3.3031   7.6855   1.1340   5.7723   2.3992   9.4003   2.1504   21.730   5.5103   29.504   3.6442 -7.774117 6.606296 
1 1 1   33   26    8 o   16.821   4.2384   3.3479   1.2565   4.3469   2.8477   2.5590   2.2487   18.482   6.3593   15.160   5.6050 3.322361 8.476822 
1 1 1   33   26    9 o   36.669   2.9929   15.068   1.5155   14.825   3.4099   15.262   2.7279   35.896   4.7497   37.443   3.6428 -1.547295 5.985812 
1 1 1   33   26   10 o   10.396   3.3040  -0.6782   1.0482  -2.1258   2.0152   0.8909   2.1842   8.6020   4.1204   12.191   5.1659 -3.588663 6.607945 
1 1 1   33   26   11 o   26.347   4.0460   8.6909   1.4553   8.5678   3.1734   8.7951   2.6880   25.648   6.2377   27.045   5.1546 -1.397621 8.091919 
1 1 1   33   26   12 o   31.633   2.7951   11.184   1.2309   10.608   2.6634   11.680   2.2886   30.518   4.3636   32.748   3.4943 -2.229670 5.590292 
1 1 1   33   26   13 o   17.439   4.0951   3.8412   1.3194   1.6497   2.9983   5.5634   2.3562   14.094   6.0152   20.784   5.5585 -6.690735 8.190200 
1 1 1   33   26   14 o   16.144   4.7206   3.0155   1.5894   3.5082   5.0074   2.7863   2.3286   17.105   7.5372   15.183   5.6857 1.921148 9.441221 
1 1 1   33   26   15 o   15.103   4.6454   2.2020   1.7302   2.0275   5.2132   2.2886   2.5897   15.836   7.2505   14.370   5.8093 1.466028 9.290767 
1 1 1   33   27    0 o   14.731   3.8251   2.1826   1.0780   1.3056   2.2825   2.9676   2.0429   13.340   5.4306   16.121   5.3884 -2.780329 7.650281 
1 1 1   33   27    1 o   42.341   2.4990   18.948   1.4640   20.487   3.3946   17.781   2.5743   43.559   3.8965   41.123   3.1301 2.436924 4.997983 
1 1 1   33   27    2 o   12.535   3.6100   0.4619   1.1362  -2.0122   2.7095   2.2487   1.9569   10.561   4.9634   14.508   5.2434 -3.947112 7.219985 
1 1 1   33   27    3 o   15.326   3.9728   2.5501   1.1389   3.1058   2.2764   1.9937   2.2794   16.337   5.6794   14.315   5.5568 2.022309 7.945648 
1 1 1   33   27    4 o   33.802   2.9478   12.183   1.3306   14.948   3.4744   10.466   2.1565   36.317   4.7835   31.287   3.4464 5.030323 5.895699 
1 1 1   33   27    5 o   25.871   3.2528   7.6297   1.1577   7.2253   2.3931   8.0087   2.2426   24.799   5.0004   26.943   4.1616 -2.144531 6.505646 
1 1 1   33   27    6 o   13.328   4.1100   0.5618   1.4679   1.5882   3.0505  -0.3901   2.8293   14.563   6.1348   12.094   5.4710 2.468676 8.219900 
1 1 1   33   27    7 o   22.844   3.6986   6.3359   1.1600   5.8153   2.5897   6.7584   2.1012   21.464   5.8669   24.225   4.5054 -2.760433 7.397192 
1 1 1   33   27    8 o   40.673   2.6787   18.281   1.4175   17.434   3.5789   18.837   2.3470   39.042   4.5833   42.303   2.7740 -3.260654 5.357450 
1 1 1   33   27    9 o   13.374   4.0862   1.1141   1.3387   1.5790   3.4130   0.8141   2.2026   14.631   6.3346   12.118   5.1632 2.513506 8.172307 
1 1 1   33   27   10 o   13.141   4.2018   0.3589   1.4479   0.0553   2.1811   0.9585   4.3069   11.173   4.9424   15.108   6.7966 -3.934811 8.403629 
1 1 1   33   27   11 o   32.813   3.1781   12.400   1.4558   11.468   3.0751   13.237   2.7648   31.213   4.9259   34.413   4.0171 -3.199970 6.356198 
1 1 1   33   27   12 o   13.854   3.9748   1.8942   1.2052   2.3009   2.6481   1.5544   2.2118   14.622   5.8895   13.086   5.3396 1.535614 7.949687 
1 1 1   33   27   13 o   19.764   3.9712   4.7605   1.0923   7.4097   2.9737   3.2225   1.7265   23.352   6.2441   16.176   4.9085 7.176041 7.942457 
1 1 1   33   27   14 o   15.804   4.7892   2.7947   1.7625   4.7616   4.7339   1.6282   2.8078   17.889   7.5943   13.720   5.8372 4.169436 9.578390 
1 1 1   33   28    0 o   12.128   3.5994   0.7552   1.0444   0.2673   2.3593   1.1428   1.8739   11.968   5.2248   12.287   4.9523 -0.3190670 7.198840 
1 1 1   33   28    1 o   28.395   3.3532   8.8691   1.2240   10.979   3.2594   7.6001   1.9599   30.246   5.5986   26.543   3.6920 3.703241 6.706365 
1 1 1   33   28    2 o   14.929   4.0547   1.7985   1.3484  -0.6451   2.9921   3.8031   2.4545   12.207   5.5566   17.651   5.9064 -5.443569 8.109375 
1 1 1   33   28    3 o   28.070   3.1824   9.0954   1.1816   7.0042   2.4975   10.973   2.2426   24.166   5.3115   31.973   3.5070 -7.806839 6.364823 
1 1 1   33   28    4 o   17.250   4.0811   3.1602   1.2291   6.4727   2.9921   0.8509   2.0859   22.350   6.3780   12.149   5.0934 10.20086 8.162185 
1 1 1   33   28    5 o   53.439   2.0332   29.289   1.4892   35.770   3.6557   24.834   2.5129   58.042   3.1492   48.837   2.5727 9.205090 4.066475 
1 1 1   33   28    6 o   19.108   4.1239   4.6139   1.3355   2.3931   3.4068   6.0457   2.1965   15.739   6.5482   22.477   5.0149 -6.737784 8.247881 
1 1 1   33   28    7 o   20.371   3.8478   5.1546   1.1601   7.1547   2.5068   3.4314   2.1596   24.105   5.3412   16.638   5.5403 7.466980 7.695630 
1 1 1   33   28    8 o   14.601   4.0641   2.0708   1.2789   0.7588   3.1826   2.9522   2.1381   13.556   5.9866   15.645   5.4980 -2.089412 8.128181 
1 1 1   33   28    9 o   23.269   4.1593   6.5297   1.3079   9.9379   3.4560   4.4544   2.1043   27.562   6.3889   18.977   5.3275 8.584532 8.318694 
1 1 1   33   28   10 o   13.527   3.8302   1.1569   1.2524   3.2870   2.3593  -1.2534   2.6696   16.250   5.7688   10.803   5.0402 5.447661 7.660411 
1 1 1   33   28   11 o   17.929   6.6396   4.4298   3.1580   4.4298   3.1580  ?   ?    17.929   6.6396  ?   ?       ?      ? 
1 1 1   33   28   12 o   21.245   3.7542   5.4846   1.0702   7.2714   2.7832   4.3684   1.7388   23.469   5.9251   19.021   4.6117 4.447805 7.508332 
1 1 1   33   28   13 o   26.370   4.9289   10.610   1.9410   8.9518   5.5357   11.505   2.9891   21.720   8.6001   31.019   4.8180 -9.299189 9.857714 
1 1 1   33   29    0 o   27.898   2.9469   8.7093   1.0850   8.2882   2.5160   9.0286   1.9077   26.669   4.9002   29.127   3.2748 -2.458363 5.893777 
1 1 1   33   29    1 o   14.170   4.3661   0.8831   1.6451   1.5176   2.9153   0.0614   3.7755   14.323   6.0138   14.017   6.3314 0.3061571 8.732247 
1 1 1   33   29    2 o   12.771   3.7996   0.8576   1.1934  -0.0584   2.4515   1.7265   2.3255   11.698   5.1989   13.843   5.5426 -2.144201 7.599246 
1 1 1   33   29    3 o   16.304   4.0360   2.9409   1.1163   4.9859   2.8232   1.6036   1.8463   19.633   6.3304   12.975   5.0083 6.658058 8.072022 
1 1 1   33   29    4 o   48.711   2.2483   24.954   1.5284   31.393   3.4560   19.848   2.7402   54.265   3.1844   43.157   3.1747 11.10844 4.496584 
1 1 1   33   29    5 f   14.739   4.1153   0.8269   1.5820   4.1871   2.5805  -4.4974   4.0888   18.032   6.0561   11.447   5.5736 6.585138 8.230511 
1 1 1   33   29    6 o   15.672   4.2243   2.8512   1.2562   3.1058   3.1795   2.6849   2.0767   16.256   6.4921   15.088   5.4066 1.167724 8.448551 
1 1 1   33   29    7 o   23.547   3.7372   6.8346   1.2378   5.5142   2.6788   7.9688   2.3009   20.541   6.0905   26.553   4.3327 -6.012451 7.474380 
1 1 1   33   29    8 f   26.150   3.8871   8.7164   1.3212   6.7860   3.3731   9.9594   2.1719   22.061   6.8950   30.239   3.5912 -8.177771 7.774176 
1 1 1   33   29    9 o   11.859   3.9290  -1.3118   1.6301  -0.8417   2.8293  -1.9507   3.8461   11.427   5.2761   12.291   5.8234 -0.8644333 7.858022 
1 1 1   33   29   10 o   14.849   3.5455   2.0814   1.0886  -0.7956   2.2518   4.7739   2.1074   10.269   4.7283   19.428   5.2844 -9.159026 7.090973 
1 1 1   33   29   11 o   19.577   4.1203   4.8904   1.2170   7.3298   2.9338   3.1611   2.0797   23.274   6.1925   15.880   5.4368 7.393585 8.240548 
1 1 1   33   29   12 o   18.799   4.7958   4.6599   1.3351   6.8444   5.6525   3.9844   1.7480   19.637   8.3154   17.962   4.7803 1.675432 9.591516 
1 1 1   33   30    0 o   20.384   4.1048   4.9124   1.1459   7.1608   3.2010   3.6587   1.7848   23.248   6.5850   17.521   4.9025 5.727440 8.209549 
1 1 1   33   30    1 o   23.269   4.1317   6.7190   1.3292   7.8520   3.1304   5.8829   2.3101   24.572   6.3318   21.965   5.3096 2.606947 8.263411 
1 1 1   33   30    2 o   13.815   3.6486   1.9612   0.9770   1.2564   2.3224   2.4730   1.6865   13.020   5.4110   14.611   4.8960 -1.590789 7.297217 
1 1 1   33   30    3 o   18.273   3.4844   4.0089   1.1175   0.3901   3.2102   5.9412   1.7142   13.255   5.9181   23.292   3.6798 -10.03681 6.968835 
1 1 1   33   30    4 o   15.930   3.9862   2.9588   1.1423   4.5251   2.5252   1.6650   2.0859   18.627   5.9851   13.232   5.2665 5.394721 7.972322 
1 1 1   33   30    5 o   21.022   4.0357   5.6684   1.2420   4.3837   3.6710   6.3252   1.8770   18.154   7.0509   23.889   3.9285 -5.735453 8.071405 
1 1 1   33   30    6 o   22.438   3.9546   6.3701   1.2234   5.4098   3.3915   6.9120   1.9139   19.800   6.9276   25.076   3.8162 -5.275476 7.909146 
1 1 1   33   30    7 o   21.047   3.8403   5.5197   1.1220   5.6924   2.7494   5.4006   1.8954   20.706   6.1766   21.388   4.5654 -0.6812267 7.680694 
1 1 1   33   30    8 o   11.917   4.0336  -2.3010   1.8377  -3.0812   3.1672  -1.2227   4.3776   10.454   5.0455   13.381   6.2946 -2.927694 8.067140 
1 1 1   33   30    9 f   13.120   4.2308  -0.0550   1.7510   0.7803   3.0659  -1.1674   4.0827   13.231   5.8552   13.009   6.1085 0.2218904 8.461513 
1 1 1   33   30   10 o   16.324   4.3389   2.6109   1.6418   5.7754   2.9368  -1.4008   3.7233   20.299   6.4478   12.349   5.8078 7.949835 8.677794 
1 1 1   33   30   11 o   25.528   4.3656   9.6674   1.6835   5.5910   4.7186   11.929   2.6173   18.698   7.7381   32.358   4.0443 -13.66087 8.731245 
1 1 1   33   31    0 o   29.147   3.5269   10.726   1.2306   7.2591   3.0812   13.031   2.0490   23.246   6.4197   35.048   2.9232 -11.80190 7.053895 
1 1 1   33   31    1 o   16.395   3.8191   3.1700   1.1460   1.2134   2.5713   4.7432   2.0675   13.207   5.6013   19.583   5.1929 -6.375681 7.638159 
1 1 1   33   31    2 o   12.271   3.7897   0.6008   1.1914   0.8540   2.9276   0.4270   2.0091   13.300   5.8131   11.242   4.8637 2.057925 7.579436 
1 1 1   33   31    3 o   16.887   3.5960   3.2292   1.1424  -0.1905   3.0382   5.2900   1.8309   12.475   5.6549   21.298   4.4437 -8.822968 7.191969 
1 1 1   33   31    4 o   20.132   3.9673   5.0627   1.1403   5.1978   2.8692   4.9736   1.8924   19.784   6.3822   20.481   4.7145 -0.6965866 7.934640 
1 1 1   33   31    5 o   16.091   4.3847   2.9373   1.3050   4.6418   3.5389   1.9415   2.0675   18.480   6.9884   13.702   5.2976 4.778180 8.769338 
1 1 1   33   31    6 o   13.016   3.7247   1.1311   1.1474  -0.9585   3.0566   2.3869   1.8371   11.723   5.4399   14.310   5.0893 -2.586565 7.449421 
1 1 1   33   31    7 o   12.579   3.7580   1.0777   1.1533   0.5499   2.6081   1.4961   2.0675   12.347   5.4402   12.811   5.1858 -0.4642820 7.515907 
1 1 1   33   31    8 o   12.775   4.0523  -0.0799   1.5660  -2.1012   3.0659   2.0306   3.2010   10.850   5.1682   14.701   6.2429 -3.850833 8.104560 
1 1 1   33   31    9 o   13.347   4.5158  -2.0744   2.4172  -2.8385   5.3606  -1.4469   4.4022   13.518   6.5326   13.176   6.2366 0.3427267 9.031607 
1 1 1   33   31   10 o   27.062   5.3164   9.9342   1.7184   17.747   6.1563   6.9089   2.3839   30.763   9.2558   23.361   5.2330 7.402283 10.63271 
1 1 1   33   32    0 o   20.896   4.2636   5.3294   1.1984   7.3267   3.5604   4.3162   1.8063   22.783   7.0766   19.010   4.7577 3.772430 8.527263 
1 1 1   33   32    1 o   38.523   2.5118   16.095   1.3206   16.220   3.0996   16.002   2.3009   38.187   4.0585   38.858   2.9607 -0.6711769 5.023638 
1 1 1   33   32    2 o   13.994   3.4723   0.8548   1.1792  -4.0520   2.9123   4.1933   1.9814   9.5095   4.6434   18.478   5.1638 -8.968644 6.944536 
1 1 1   33   32    3 o   11.445   3.8780  -2.4237   1.7040  -2.2733   2.9123  -2.6358   4.1073   10.543   5.0270   12.346   5.9062 -1.802413 7.755939 
1 1 1   33   32    4 o   15.884   4.4873   2.3472   1.6931   4.1841   2.6235  -0.9953   4.7739   17.779   6.1051   13.988   6.5782 3.790645 8.974680 
1 1 1   33   32    5 o   17.525   4.3950   3.8462   1.2505   6.0856   3.5236   2.6143   1.9384   20.279   7.0644   14.771   5.2304 5.507865 8.789976 
1 1 1   33   32    6 o   17.519   3.5524   3.7860   1.1040   0.9032   2.7064   5.7723   1.8647   12.874   5.6082   22.164   4.3620 -9.290113 7.104856 
1 1 1   33   32    7 o   14.197   4.1687   1.9421   1.3545   1.7971   3.2440   2.0459   2.3255   14.454   6.2157   13.939   5.5567 0.5149059 8.337405 
1 1 1   33   32    8 o   15.697   4.7945   2.5881   1.4019   4.8353   6.2976   1.9446   1.8033   18.133   8.1846   13.261   4.9960 4.871573 9.588938 
1 1 1   33   32    9 o   10.896   3.6280  -1.7533   1.4399  -5.0811   4.1257   0.0307   2.2118   10.884   5.3606   10.908   4.8902 -0.2458000E-01 7.256021 
1 1 1   33   33    0 o   14.335   2.9095   1.4620   0.9137  -5.0627   3.1672   4.1073   1.2841   9.4799   4.6687   19.190   3.4734 -9.709724 5.819057 
1 1 1   33   33    1 o   18.824   3.7779   4.5807   1.1243   2.7494   3.0290   5.6617   1.7879   15.545   6.2835   22.102   4.1964 -6.556835 7.555896 
1 1 1   33   33    2 o   34.916   2.6436   12.955   1.1559   15.836   3.3669   11.449   1.7603   36.903   4.5618   32.929   2.6728 3.974289 5.287145 
1 1 1   33   33    3 o   16.788   3.9264   3.5845   1.0970   3.0966   2.5590   3.9506   1.9200   15.810   5.9524   17.766   5.1219 -1.955740 7.852708 
1 1 1   33   33    4 o   11.450   3.6377  -0.3465   1.2544  -2.3501   3.2655   0.9032   2.0367   11.052   5.2821   11.849   5.0032 -0.7974710 7.275490 
1 1 1   33   33    5 o   13.837   4.4594   0.3808   1.9143   1.0445   3.2840  -0.5468   4.5896   13.731   6.0702   13.943   6.5344 -0.2124949 8.918875 
1 1 1   33   33    6 o   14.526   4.3909   1.9728   1.4300   2.4791   4.3684   1.7265   2.1258   15.863   7.0084   13.190   5.2918 2.672322 8.781856 
1 1 1   33   33    7 o   14.478   4.4718   1.4860   1.4042   5.8859   4.5681  -0.4669   2.0275   18.941   7.6920   10.016   4.5632 8.924991 8.943634 
1 1 1   33   34    0 o   20.518   4.3475   4.5534   0.9062   9.1730   4.5189   3.3946   1.1336   23.610   8.0142   17.427   3.3728 6.183163 8.694986 
1 1 1   33   34    1 o   24.651   3.8154   8.8765   1.3160   3.0597   4.1687   11.560   1.9231   16.400   7.0490   32.902   2.9224 -16.50229 7.630815 
1 1 1   33   34    2 o   16.212   3.7454   3.2798   0.9972   2.8109   2.4023   3.6127   1.7050   15.256   5.7611   17.168   4.7876 -1.911973 7.490732 
1 1 1   33   34    3 o   14.837   4.4063   2.1445   1.5818   3.1580   3.2072   1.1581   3.1212   16.035   6.4721   13.638   5.9811 2.396717 8.812587 
1 1 1   33   34    4 o   16.004   4.0887   2.9248   1.2582   0.6144   4.2824   3.8861   1.7818   14.316   6.5616   17.691   4.8801 -3.374908 8.177402 
1 1 1   33   34    5 o   11.394   3.8039  -0.5520   1.2597  -1.0752   4.4298  -0.3441   1.7603   13.268   6.2689   9.5200   4.3104 3.748228 7.607851 
1 1 1   33   34    6 o   10.506   3.6651  -1.4842   1.1872  -1.1919   4.6234  -1.5852   1.5974   13.270   6.3285   7.7425   3.6991 5.527072 7.330284 
1 1 1   33   35    0 o   34.269   3.5649   12.198   0.9216   18.285   4.8169   10.758   1.1397   36.150   6.9094   32.389   1.7594 3.760506 7.129892 
1 1 1   33   35    1 o   30.710   2.0857   0.0000   0.0000  ?   ?    9.7751   1.2810  ?   ?    30.710   2.0857      ?      ? 
1 1 1   33   35    2 o   37.053   2.8272   0.0000   0.0000  ?   ?    14.675   2.0951  ?   ?    37.053   2.8272      ?      ? 
1 1 1   33   35    3 o   15.519   4.1574   2.9605   1.1560   3.3362   3.5635   2.7802   1.7111   16.083   6.6945   14.955   4.9315 1.127818 8.314812 
1 1 1   34    0    0 o   21.215   6.9895   5.9781   2.6235   5.9781   2.6235   5.9781   2.6235   21.215   6.9895   21.215   6.9895 0.000000 0.000000 
1 1 1   34    0    1 o   52.613   3.0846   28.318   3.2225   28.318   3.2225   28.318   3.2225   52.613   3.0846   52.613   3.0846 0.000000 0.000000 
1 1 1   34    0    2 f  106.357   2.6001  114.383   5.5235  114.383   5.5235  114.383   5.5235  106.357   2.6001  106.357   2.6001 0.000000 0.000000 
1 1 1   34    0    3 o   59.895   2.7046   36.458   3.2256   36.458   3.2256   36.458   3.2256   59.895   2.7046   59.895   2.7046 0.000000 0.000000 
1 1 1   34    0    4 o   68.398   2.8629   47.567   3.9014   47.567   3.9014   47.567   3.9014   68.398   2.8629   68.398   2.8629 0.000000 0.000000 
1 1 1   34    0    5 o   6.7773   4.5795  -0.5868   1.7510  -0.5868   1.7510  -0.5868   1.7510   6.7773   4.5795   6.7773   4.5795 0.000000 0.000000 
1 1 1   34    0    6 o   11.512   6.0988   2.0582   1.8647   2.0582   1.8647   2.0582   1.8647   11.512   6.0988   11.512   6.0988 0.000000 0.000000 
1 1 1   34    0    7 o   30.915   4.0524   9.9809   2.4975   9.9809   2.4975   9.9809   2.4975   30.915   4.0524   30.915   4.0524 0.000000 0.000000 
1 1 1   34    0    8 o   30.202   4.8886   9.9963   2.7587   9.9963   2.7587   9.9963   2.7587   30.202   4.8886   30.202   4.8886 0.000000 0.000000 
1 1 1   34    0    9 o   51.482   2.5615   27.003   2.6235   27.003   2.6235   27.003   2.6235   51.482   2.5615   51.482   2.5615 0.000000 0.000000 
1 1 1   34    0   10 o   12.690   6.7078   2.5805   2.2518   2.5805   2.2518   2.5805   2.2518   12.690   6.7078   12.690   6.7078 0.000000 0.000000 
1 1 1   34    0   11 o   7.5931   5.0977  -0.4608   2.1074  -0.4608   2.1074  -0.4608   2.1074   7.5931   5.0977   7.5931   5.0977 0.000000 0.000000 
1 1 1   34    0   12 o   30.092   3.7989   9.7505   2.2272   9.7505   2.2272   9.7505   2.2272   30.092   3.7989   30.092   3.7989 0.000000 0.000000 
1 1 1   34    0   13 o   9.5400   5.9458   0.9523   2.2364   0.9523   2.2364   0.9523   2.2364   9.5400   5.9458   9.5400   5.9458 0.000000 0.000000 
1 1 1   34    0   14 o   46.146   2.6546   21.857   2.4330   21.857   2.4330   21.857   2.4330   46.146   2.6546   46.146   2.6546 0.000000 0.000000 
1 1 1   34    0   15 o   50.742   2.9170   26.545   2.9399   26.545   2.9399   26.545   2.9399   50.742   2.9170   50.742   2.9170 0.000000 0.000000 
1 1 1   34    0   16 o   14.551   6.6359   3.3946   2.0828   3.3946   2.0828   3.3946   2.0828   14.551   6.6359   14.551   6.6359 0.000000 0.000000 
1 1 1   34    0   17 o   17.316   7.7585   4.9551   2.8447   4.9551   2.8447   4.9551   2.8447   17.316   7.7585   17.316   7.7585 0.000000 0.000000 
1 1 1   34    0   18 o   33.620   4.6512   12.420   3.0628   12.420   3.0628   12.420   3.0628   33.620   4.6512   33.620   4.6512 0.000000 0.000000 
1 1 1   34    0   19 o   5.0211   3.6352  -2.5129   1.7172  -2.5129   1.7172  -2.5129   1.7172   5.0211   3.6352   5.0211   3.6352 0.000000 0.000000 
1 1 1   34    0   20 o   7.1264   4.9295  -1.0015   2.2395  -1.0015   2.2395  -1.0015   2.2395   7.1264   4.9295   7.1264   4.9295 0.000000 0.000000 
1 1 1   34    0   21 o   32.827   4.1053   11.962   2.6266   11.962   2.6266   11.962   2.6266   32.827   4.1053   32.827   4.1053 0.000000 0.000000 
1 1 1   34    0   22 o   4.5652   3.3321  -2.7187   1.5790  -2.7187   1.5790  -2.7187   1.5790   4.5652   3.3321   4.5652   3.3321 0.000000 0.000000 
1 1 1   34    1    0 o   64.952   1.9193   42.999   1.7613   43.278   3.6188   42.735   3.4314   65.127   2.7783   64.776   2.6487 0.3515778 3.838531 
1 1 1   34    1    1 o   64.134   1.9235   41.979   1.7414   38.486   3.4314   45.579   3.5359   61.389   2.7948   66.880   2.6434 -5.491428 3.846935 
1 1 1   34    1    2 o   58.183   1.9462   34.613   1.5972   33.221   3.2778   35.936   3.1150   56.985   2.8760   59.381   2.6229 -2.395969 3.892462 
1 1 1   34    1    3 o   24.946   3.4605   6.8238   1.1779   7.5080   2.1780   6.0180   2.5651   26.786   4.0657   23.107   5.6009 3.678614 6.920967 
1 1 1   34    1    4 o   10.988   3.4931  -1.1056   1.1425  -2.3654   2.0951   0.4055   2.5129   8.9990   4.2798   12.978   5.5219 -3.978968 6.986275 
1 1 1   34    1    5 o   41.794   2.0903   17.638   1.1980   19.919   2.8907   16.024   2.0459   43.942   3.2893   39.646   2.5803 4.296021 4.180565 
1 1 1   34    1    6 o   27.221   3.1768   8.2618   1.1317   5.8429   2.4238   10.380   2.1228   22.765   5.3985   31.678   3.3505 -8.913277 6.353671 
1 1 1   34    1    7 f   36.576   2.4226   13.821   1.2419   14.712   2.7371   13.081   2.2733   37.563   3.6434   35.588   3.1939 1.974617 4.845122 
1 1 1   34    1    8 o   28.770   3.2870   9.0053   1.2942   10.620   2.6481   7.4619   2.5313   31.672   4.1805   25.869   5.0735 5.803091 6.573959 
1 1 1   34    1    9 o   32.583   2.2953   11.241   1.0213   8.9272   2.1780   13.283   1.9231   29.170   3.7333   35.996   2.6712 -6.825949 4.590529 
1 1 1   34    1   10 o   16.132   4.0895   2.6842   1.1860   2.1688   2.2487   3.2594   2.5098   15.015   5.5943   17.248   5.9667 -2.233519 8.179062 
1 1 1   34    1   11 o   17.523   4.1191   3.3504   1.2475   1.8678   2.4484   4.8906   2.5436   14.679   5.7464   20.366   5.9030 -5.687770 8.238163 
1 1 1   34    1   12 o   12.985   3.4382   1.3178   0.8622   0.2427   1.4868   2.8017   2.0521   10.028   4.2565   15.941   5.4006 -5.912941 6.876363 
1 1 1   34    1   13 o   21.823   3.8231   5.5051   1.3571   1.9569   2.7095   9.0655   2.7187   15.013   5.9939   28.633   4.7475 -13.62006 7.646233 
1 1 1   34    1   14 o   13.584   3.7295   1.5839   1.0265   2.2456   2.2180   1.0138   1.9108   14.895   5.5547   12.272   4.9782 2.623080 7.459018 
1 1 1   34    1   15 o   42.797   2.5138   19.509   1.5158   17.446   2.9983   21.618   3.0659   40.390   3.7116   45.204   3.3911 -4.813595 5.027511 
1 1 1   34    1   16 o   40.295   2.1012   17.030   1.1936   16.404   2.2610   17.729   2.5283   39.587   2.8557   41.002   3.0831 -1.415203 4.202411 
1 1 1   34    1   17 o   28.025   3.5385   9.1687   1.3459   8.7306   2.9399   9.5386   2.4822   26.721   5.6727   29.330   4.2314 -2.609756 7.077021 
1 1 1   34    1   18 o   32.828   3.0022   12.178   1.3667   13.259   2.5682   10.949   2.9215   34.838   3.6859   30.818   4.7399 4.020845 6.004375 
1 1 1   34    1   19 o   10.077   3.1400  -0.3957   0.8922  -1.6650   1.6312   1.1366   1.9692   7.9020   3.7663   12.252   5.0252 -4.349835 6.279932 
1 1 1   34    1   20 o   29.223   3.3107   9.9353   1.3626   9.3358   2.5559   10.620   2.9184   28.447   4.4923   29.998   4.8643 -1.550888 6.621350 
1 1 1   34    1   21 o   27.991   3.6097   9.5876   1.3830   11.508   2.7955   7.7076   2.7371   31.543   4.4313   24.439   5.6994 7.104210 7.219390 
1 1 1   34    1   22 o   34.632   2.5125   13.338   1.2288   12.574   2.4545   14.104   2.4607   33.532   3.6599   35.732   3.4433 -2.199116 5.025060 
1 1 1   34    2    0 o   59.542   1.9868   36.213   1.6542   35.970   3.6096   36.419   3.0536   59.250   3.0461   59.833   2.5517 -0.5830498 3.973657 
1 1 1   34    2    1 o   49.463   2.0024   24.706   1.3799   22.042   2.4453   28.158   3.1672   46.511   2.6287   52.414   3.0214 -5.902874 4.004848 
1 1 1   34    2    2 o   35.042   2.2944   12.841   1.0921   8.3743   2.0890   17.735   2.2886   28.408   3.6768   41.676   2.7457 -13.26895 4.588860 
1 1 1   34    2    3 o   37.566   2.6607   15.324   1.3094   21.479   2.5989   9.0747   2.6388   45.831   2.8353   29.300   4.5031 16.53032 5.321360 
1 1 1   34    2    4 o   22.815   3.9665   5.8715   1.2716   6.0119   2.6143   5.7385   2.4760   23.051   5.6961   22.578   5.5216 0.4735050 7.933047 
1 1 1   34    2    5 o   12.625   3.8547   0.1486   1.2285  -0.2150   2.1750   0.6205   2.8232   11.393   4.9946   13.857   5.8727 -2.464153 7.709390 
1 1 1   34    2    6 o   16.167   3.8575   2.5161   1.0884   3.5205   1.6435   0.5468   3.2225   17.860   4.5796   14.475   6.2088 3.385156 7.715036 
1 1 1   34    2    7 f   38.922   2.3001   15.688   1.2603   16.131   2.4177   15.206   2.6327   39.572   3.0547   38.272   3.4395 1.300365 4.600152 
1 1 1   34    2    8 o   42.161   2.2351   18.422   1.3165   22.588   2.7433   14.577   2.5313   46.855   2.9274   37.466   3.3782 9.389782 4.470110 
1 1 1   34    2    9 o   41.633   2.1745   17.809   1.2728   20.751   2.7556   15.283   2.3654   44.810   3.0747   38.455   3.0756 6.354847 4.348905 
1 1 1   34    2   10 o   37.823   2.4736   14.955   1.3204   13.541   2.5590   16.463   2.7279   35.947   3.5593   39.698   3.4359 -3.750412 4.947115 
1 1 1   34    2   11 o   23.607   3.9055   6.4750   1.2882   7.8059   2.6604   5.2255   2.4975   26.137   5.2741   21.078   5.7616 5.058958 7.811080 
1 1 1   34    2   12 o   35.364   2.4602   12.963   1.2127   16.352   2.7709   10.325   2.1565   39.392   3.5171   31.336   3.4410 8.056290 4.920473 
1 1 1   34    2   13 o   16.281   4.0924   1.3669   1.5515   5.7323   2.8662  -3.7847   3.3823   21.619   6.2662   10.944   5.2654 10.67440 8.184726 
1 1 1   34    2   14 o   43.062   2.4028   19.708   1.4429   17.317   3.0106   21.909   2.7709   40.300   3.7352   45.824   3.0235 -5.523510 4.805502 
1 1 1   34    2   15 o   16.001   4.2714   2.2362   1.4386   4.6418   2.9368  -0.0737   2.8201   19.409   6.4607   12.594   5.5890 6.814768 8.542706 
1 1 1   34    2   16 o   26.640   3.1597   7.9540   1.1559   6.5403   2.1658   9.5723   2.4791   23.804   4.7168   29.475   4.2054 -5.670689 6.319318 
1 1 1   34    2   17 o   24.877   3.9809   7.5523   1.3675   6.4389   2.5805   8.8074   2.9092   22.839   5.6687   26.916   5.5906 -4.076452 7.961711 
1 1 1   34    2   18 o   9.3958   3.1159  -1.5560   1.0223  -0.3779   1.6036  -3.6280   2.8201   9.2235   4.1484   9.5681   4.6504 -0.3445377 6.231775 
1 1 1   34    2   19 o   15.852   3.8662   2.9526   1.1029   1.8463   2.4637   3.8492   1.9968   14.017   5.6664   17.687   5.2612 -3.669861 7.732332 
1 1 1   34    2   20 o   10.024   3.2720  -1.3127   1.1044  -2.9030   2.0982   0.4547   2.3316   8.2327   4.0044   11.816   5.1759 -3.583364 6.544085 
1 1 1   34    2   21 o   31.167   2.9059   11.040   1.2761   11.744   2.5160   10.316   2.5897   32.374   3.8858   29.961   4.3217 2.412184 5.811801 
1 1 1   34    2   22 o   13.813   4.0406   1.3479   1.3970   2.8846   2.1320  -1.5729   4.0520   15.133   5.4726   12.492   5.9461 2.641575 8.081200 
1 1 1   34    3    0 o   84.437   1.7003   72.304   2.0278   77.377   4.2117   67.593   3.9107   87.285   2.4126   81.589   2.3966 5.696693 3.400623 
1 1 1   34    3    1 f   25.679   3.5480   7.2434   1.2419   7.4588   2.5436   7.0379   2.4269   26.040   5.0648   25.318   4.9699 0.7220440 7.095938 
1 1 1   34    3    2 o   22.073   3.8599   5.5209   1.2057   6.3621   2.2180   4.5189   2.6419   24.113   4.7688   20.032   6.0707 4.080818 7.719714 
1 1 1   34    3    3 o   46.615   2.0348   22.055   1.3112   20.779   2.2979   23.750   3.0536   45.175   2.5433   48.056   3.1771 -2.881084 4.069697 
1 1 1   34    3    4 o   37.578   2.2004   14.393   1.1603   12.733   2.1166   16.408   2.5682   35.234   3.0036   39.922   3.2165 -4.688133 4.400885 
1 1 1   34    3    5 o   65.373   1.7761   43.609   1.6374   39.887   3.2747   47.330   3.2747   62.526   2.6187   68.219   2.4002 -5.693096 3.552245 
1 1 1   34    3    6 o   24.416   3.1947   6.5069   1.0618   5.5880   2.2518   7.3267   2.0091   22.348   5.1417   26.484   3.7931 -4.136045 6.389441 
1 1 1   34    3    7 o   47.159   2.0782   22.951   1.3777   25.501   2.7341   20.361   2.7771   49.894   2.7399   44.425   3.1256 5.469414 4.156488 
1 1 1   34    3    8 o   18.937   3.9640   3.9273   1.1868   2.1719   2.1995   5.9843   2.5774   15.043   5.5469   22.832   5.6644 -7.788481 7.928017 
1 1 1   34    3    9 o   22.846   3.7001   5.9878   1.1790   4.7063   2.4637   7.1639   2.2610   20.187   5.7962   25.504   4.6008 -5.317671 7.400227 
1 1 1   34    3   10 o   14.328   3.5606   1.3518   1.0913   3.8001   2.0214  -1.5206   2.3716   18.268   5.2517   10.389   4.8095 7.879815 7.121240 
1 1 1   34    3   11 o   16.871   3.8464   2.8227   1.1553   0.5683   2.1320   5.4897   2.5221   12.143   5.1226   21.600   5.7392 -9.457319 7.692780 
1 1 1   34    3   12 o   34.164   2.6282   12.446   1.2465   11.597   2.7156   13.167   2.3040   32.850   4.1334   35.478   3.2471 -2.627861 5.256335 
1 1 1   34    3   13 o   10.222   3.2765  -1.1028   1.0671   0.2181   1.9200  -2.7556   2.4023   11.076   4.7726   9.3690   4.4904 1.706538 6.553001 
1 1 1   34    3   14 o   45.176   2.2709   21.266   1.4297   22.889   3.2348   19.980   2.5620   46.530   3.4761   43.821   2.9233 2.708755 4.541868 
1 1 1   34    3   15 o   57.003   2.0416   33.912   1.6429   35.036   3.2256   32.744   3.3485   58.053   2.7781   55.952   2.9923 2.101063 4.083107 
1 1 1   34    3   16 o   48.880   2.2571   24.923   1.5101   28.075   3.6526   22.702   2.5743   51.131   3.5718   46.629   2.7604 4.501698 4.514207 
1 1 1   34    3   17 f   14.652   4.1747   1.9593   1.3390   1.4285   3.0013   2.3869   2.4177   14.303   6.0580   15.001   5.7457 -0.6982574 8.349457 
1 1 1   34    3   18 o   62.800   1.9174   41.160   1.6867   37.767   3.0628   45.318   3.7540   60.119   2.5473   65.481   2.8664 -5.362404 3.834717 
1 1 1   34    3   19 o   17.403   4.2377   3.6537   1.1941   5.3668   3.1334   2.5989   1.9292   19.875   6.6735   14.931   5.2248 4.944006 8.475495 
1 1 1   34    3   20 o   32.212   3.0640   11.875   1.3952   12.396   2.8293   11.369   2.7525   32.944   4.2941   31.480   4.3719 1.464445 6.128001 
1 1 1   34    3   21 o   13.320   4.1091   1.1269   1.3533   1.2319   2.0890   0.9339   3.8431   12.412   5.1434   14.229   6.4096 -1.816997 8.218143 
1 1 1   34    3   22 f   16.348   4.2569   3.5892   1.3016   3.4222   2.7556   3.7386   2.4668   16.050   6.1381   16.646   5.8998 -0.5958138 8.513744 
1 1 1   34    4    0 o   46.961   1.8926   22.230   1.2255   20.570   2.1258   24.490   2.8938   45.014   2.3613   48.908   2.9584 -3.894199 3.785232 
1 1 1   34    4    1 o   11.158   3.4007   0.0356   0.9752   0.1290   1.9784  -0.0553   1.9231   11.359   4.8683   10.958   4.7497 0.4012241 6.801471 
1 1 1   34    4    2 o   49.431   2.0514   25.003   1.4327   24.674   2.7863   25.350   2.9491   49.122   2.8361   49.739   2.9646 -0.6173668 4.102702 
1 1 1   34    4    3 o   19.840   4.1553   4.3988   1.2908   3.0843   2.6542   5.6433   2.5129   17.318   6.1216   22.362   5.6207 -5.043699 8.310615 
1 1 1   34    4    4 o   31.148   2.5157   10.063   1.1062   10.362   2.1658   9.7505   2.2610   31.663   3.4200   30.633   3.6904 1.029871 5.031500 
1 1 1   34    4    5 o   31.501   3.1650   10.734   1.2712   5.2685   2.2671   17.710   2.8938   21.668   5.2740   41.334   3.5005 -19.66657 6.329962 
1 1 1   34    4    6 f   39.754   2.1538   16.267   1.2103   15.864   2.4361   16.666   2.4054   39.242   3.1039   40.265   2.9869 -1.023098 4.307688 
1 1 1   34    4    7 o   30.178   3.4169   10.119   1.3716   7.0840   2.7402   13.160   2.7464   24.939   5.6273   35.417   3.8772 -10.47805 6.833710 
1 1 1   34    4    8 o   41.499   2.3968   17.972   1.3969   19.599   2.7279   16.263   2.8631   43.548   3.1321   39.451   3.6287 4.097305 4.793515 
1 1 1   34    4    9 o   36.193   2.6529   13.757   1.3573   13.179   2.6634   14.359   2.7679   35.414   3.7604   36.973   3.7431 -1.559216 5.305805 
1 1 1   34    4   10 o   56.886   2.0443   33.012   1.6268   39.107   3.6710   28.161   2.9215   61.487   2.9852   52.285   2.7938 9.201584 4.088595 
1 1 1   34    4   11 o   50.725   2.1619   26.771   1.5228   27.089   2.7617   26.379   3.3946   51.275   2.6930   50.174   3.3828 1.100925 4.323830 
1 1 1   34    4   12 o   30.359   3.0062   9.9516   1.2901   10.085   2.5528   9.8150   2.6081   30.608   4.1703   30.111   4.3309 0.4969521 6.012311 
1 1 1   34    4   13 o   16.840   3.9080   2.5534   1.3535   5.4251   2.3163  -1.4838   3.2563   21.452   5.3990   12.229   5.6517 9.222683 7.816037 
1 1 1   34    4   14 o   40.362   2.7909   17.778   1.5437   20.840   2.9276   14.362   3.2655   44.528   3.2874   36.196   4.5110 8.332397 5.581728 
1 1 1   34    4   15 o   42.406   2.4492   19.333   1.4238   21.166   2.5989   17.111   3.1488   45.040   2.8851   39.773   3.9585 5.266933 4.898336 
1 1 1   34    4   16 o   23.614   3.8000   6.6031   1.2293   8.2944   2.8017   5.2808   2.1903   26.239   5.5136   20.989   5.2306 5.250034 7.599968 
1 1 1   34    4   17 o   35.957   2.7711   14.178   1.4006   14.752   2.6880   13.554   2.9245   36.932   3.6391   34.982   4.1800 1.950047 5.542175 
1 1 1   34    4   18 o   14.432   3.8582   2.1792   1.1136   1.2104   2.6634   2.8754   1.9139   13.371   5.6869   15.493   5.2155 -2.121213 7.716395 
1 1 1   34    4   19 o   14.017   3.7655   1.5457   1.1453  -0.6052   2.1965   3.8891   2.3931   10.471   4.7648   17.563   5.8320 -7.092308 7.531008 
1 1 1   34    4   20 o   7.9700   2.7057  -2.1674   0.8969  -1.3148   1.5913  -3.2686   2.0552   8.0577   3.7918   7.8823   3.8608 0.1754289 5.411398 
1 1 1   34    4   21 o   35.063   2.5512   13.263   1.2219   11.406   2.0552   15.987   3.0136   32.493   3.1625   37.632   4.0040 -5.139759 5.102330 
1 1 1   34    4   22 o   28.499   3.5453   10.599   1.2829   6.5157   2.8754   13.889   2.3163   21.397   6.3003   35.601   3.2531 -14.20331 7.090577 
1 1 1   34    5    0 o   41.290   2.3689   17.580   1.3794   17.480   2.8754   17.673   2.6511   41.121   3.4963   41.459   3.1973 -0.3379364 4.737816 
1 1 1   34    5    1 o   56.356   1.7801   32.281   1.4147   31.390   2.6911   33.270   2.9829   55.573   2.4212   57.138   2.6103 -1.565361 3.560287 
1 1 1   34    5    2 f   8.8445   2.9907  -2.0745   0.9438  -1.4039   1.4684  -3.2809   2.6419   7.8559   3.6843   9.8331   4.7120 -1.977260 5.981343 
1 1 1   34    5    3 o   17.639   4.1269   3.3063   1.1914   4.1472   2.6388   2.6143   2.1719   19.287   6.1104   15.990   5.5486 3.297277 8.253756 
1 1 1   34    5    4 o   36.367   2.6048   13.805   1.3239   16.650   2.7187   11.105   2.5805   40.142   3.3863   32.592   3.9588 7.550526 5.209522 
1 1 1   34    5    5 o  104.774   1.8742  111.929   2.7726  103.400   5.3299  121.175   5.7784  100.623   2.6485  108.926   2.6525 -8.302368 3.748315 
1 1 1   34    5    6 o   13.080   3.6268   1.0152   0.9487  -0.0338   1.5514   2.6665   2.4422   9.8835   4.2748   16.277   5.8601 -6.393471 7.253642 
1 1 1   34    5    7 o   87.808   1.6438   78.516   2.0397   80.999   4.0489   75.995   4.1103   89.244   2.2684   86.371   2.3795 2.873154 3.287502 
1 1 1   34    5    8 o   16.070   4.0005   2.6430   1.1492   1.9077   2.3470   3.3485   2.2518   14.750   5.6579   17.389   5.6572 -2.638369 8.000983 
1 1 1   34    5    9 f   63.519   1.7903   41.237   1.6047   39.948   3.0659   42.652   3.3669   62.524   2.4517   64.514   2.6095 -1.989273 3.580535 
1 1 1   34    5   10 o   46.576   1.9532   22.218   1.2710   27.980   2.7679   17.326   2.3501   52.182   2.6521   40.970   2.8681 11.21211 3.906378 
1 1 1   34    5   11 o   18.720   3.8488   4.0338   1.1641   5.6156   2.1596   2.1842   2.5252   22.192   4.9876   15.248   5.8631 6.943618 7.697576 
1 1 1   34    5   12 o   22.400   4.2140   6.0150   1.3727   7.1516   2.7955   4.9183   2.6972   24.571   5.7790   20.229   6.1346 4.342451 8.427952 
1 1 1   34    5   13 o   24.334   3.5716   7.2730   1.2779   2.6573   2.7341   11.323   2.3992   16.064   6.1226   32.604   3.6793 -16.53980 7.143104 
1 1 1   34    5   14 o   19.464   3.9669   4.4980   1.1738   5.4036   2.3040   3.5574   2.3931   21.432   5.3790   17.496   5.8320 3.935812 7.933856 
1 1 1   34    5   15 o   55.322   1.9283   32.010   1.4725   30.075   3.2840   33.583   2.6696   53.517   3.0681   57.127   2.3365 -3.610321 3.856522 
1 1 1   34    5   16 o   42.030   2.5963   19.073   1.5420   19.581   3.0536   18.555   3.1150   42.673   3.5779   41.386   3.7633 1.286922 5.192676 
1 1 1   34    5   17 o   25.053   3.5315   7.5430   1.2271   4.4943   2.4238   10.669   2.4852   18.945   5.8296   31.160   3.9879 -12.21526 7.063077 
1 1 1   34    5   18 o   37.656   2.8208   16.064   1.4416   12.976   3.1089   18.733   2.6880   33.545   4.6339   41.766   3.2179 -8.221958 5.641641 
1 1 1   34    5   19 o   15.544   4.0351   2.7792   1.1335   2.2364   1.9599   3.5236   2.6880   14.222   5.2369   16.865   6.1404 -2.642788 8.070246 
1 1 1   34    5   20 o   12.741   3.8416   0.6419   1.2998   2.0459   2.1473  -1.5114   3.2932   13.820   5.3875   11.661   5.4779 2.159372 7.683248 
1 1 1   34    5   21 o   12.823   4.0783   0.3603   1.5292   0.5683   2.6634   0.0799   3.5912   12.411   5.4793   13.235   6.0422 -0.8243876 8.156683 
1 1 1   34    5   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   34    6    0 o   12.468   3.6502   0.4089   1.1011  -0.9615   2.4545   1.5237   1.9968   11.279   5.0993   13.656   5.2244 -2.377327 7.300494 
1 1 1   34    6    1 o   27.251   3.5367   8.2083   1.3081   11.308   2.7034   5.3023   2.5344   32.856   4.1140   21.646   5.7539 11.20975 7.073329 
1 1 1   34    6    2 o   49.685   2.0616   25.279   1.4484   25.513   2.8785   25.043   2.9153   49.929   2.8826   49.441   2.9483 0.4881363 4.123289 
1 1 1   34    6    3 o   15.562   3.8629   2.4323   1.0540   2.2794   2.0398   2.5958   2.1811   15.170   5.3661   15.955   5.5581 -0.7856474 7.725756 
1 1 1   34    6    4 o   35.376   2.6975   13.053   1.3454   11.612   2.6235   14.570   2.7617   33.324   3.9363   37.428   3.6894 -4.103733 5.394974 
1 1 1   34    6    5 o   14.971   4.1003   1.8373   1.2401   2.3808   2.5774   1.3332   2.3900   15.956   5.9804   13.987   5.6112 1.968623 8.200635 
1 1 1   34    6    6 o   32.797   2.6180   11.228   1.1938   8.4081   2.2426   14.438   2.5528   28.292   3.9633   37.303   3.4218 -9.011185 5.236026 
1 1 1   34    6    7 o   13.368   3.7166   0.8615   1.0257  -0.6083   1.6804   3.1642   2.6327   9.4578   4.2506   17.278   6.0979 -7.820630 7.433121 
1 1 1   34    6    8 o   48.525   2.0869   24.230   1.4012   24.545   3.1918   23.983   2.4975   48.637   3.2812   48.413   2.5794 0.2238731 4.173707 
1 1 1   34    6    9 o   33.784   2.6388   11.831   1.2443   14.693   2.8293   9.5846   2.2211   37.354   3.7872   30.213   3.6756 7.140541 5.277580 
1 1 1   34    6   10 o   23.909   3.3826   6.4143   1.1025   6.2638   2.2764   6.5556   2.1381   23.519   4.9907   24.299   4.5676 -0.7804146 6.765295 
1 1 1   34    6   11 o   49.620   2.0383   25.377   1.3704   26.223   3.3178   24.782   2.3347   50.047   3.3146   49.193   2.3730 0.8538971 4.076513 
1 1 1   34    6   12 o   19.746   3.7791   4.5419   1.1020   3.3608   2.1443   5.7907   2.2671   17.113   5.5169   22.379   5.1662 -5.265249 7.558192 
1 1 1   34    6   13 o   14.022   3.5392   1.6196   1.0180  -0.4700   2.2333   3.3700   1.8708   10.961   4.9139   17.084   5.0948 -6.122849 7.078382 
1 1 1   34    6   14 o   57.994   1.9401   34.851   1.5901   35.245   3.1304   34.443   3.2317   58.373   2.6813   57.615   2.8046 0.7577019 3.880115 
1 1 1   34    6   15 f   13.013   3.9059   0.8923   1.2062   0.9615   2.9645   0.8448   2.0337   13.881   5.9547   12.144   5.0562 1.737944 7.811729 
1 1 1   34    6   16 o   26.468   3.4295   8.1060   1.2420   8.6507   2.3562   7.4987   2.6266   27.978   4.2109   24.958   5.4141 3.020081 6.858899 
1 1 1   34    6   17 o   14.141   3.7686   1.5309   1.1768  -0.8694   2.4760   3.7048   2.2426   10.902   4.9937   17.381   5.6456 -6.478719 7.537254 
1 1 1   34    6   18 o   23.775   3.7964   7.2134   1.2528   5.3207   3.0075   8.5647   2.1473   19.741   6.5380   27.809   3.8609 -8.067812 7.592854 
1 1 1   34    6   19 o   11.703   3.7962  -0.1889   1.1788  -0.5345   1.7418   0.5345   3.6465   9.4088   4.2713   13.997   6.2769 -4.588494 7.592325 
1 1 1   34    6   20 o   18.033   4.1964   4.2171   1.2307   5.6586   2.8140   3.0966   2.1873   20.302   6.2882   15.763   5.5586 4.538425 8.392838 
1 1 1   34    6   21 o   36.770   2.6981   15.554   1.3164   10.552   2.7249   20.229   2.5467   30.060   4.5324   43.479   2.9286 -13.41957 5.396255 
1 1 1   34    7    0 o   10.570   3.3635  -0.8415   1.0543  -1.7572   2.4576  -0.1536   1.8463   10.531   4.8833   10.608   4.6265 -0.7706833E-01 6.726938 
1 1 1   34    7    1 o   40.597   2.0526   16.865   1.1755   15.114   2.2825   18.724   2.4238   38.403   2.9718   42.791   2.8322 -4.388042 4.105212 
1 1 1   34    7    2 o   17.944   3.7021   3.5474   1.0205   2.4207   2.5221   4.3131   1.7142   16.022   5.9336   19.865   4.4288 -3.843023 7.404157 
1 1 1   34    7    3 o   21.185   3.6883   5.0847   1.1561   3.0228   2.7402   6.5894   1.9999   17.271   6.2084   25.099   3.9839 -7.828815 7.376688 
1 1 1   34    7    4 o   14.975   3.6748   2.1526   0.9722   3.3147   2.1012   1.1520   1.8094   17.370   5.4447   12.579   4.9369 4.790230 7.349651 
1 1 1   34    7    5 o   76.634   1.7658   59.736   1.9067   52.292   3.6311   67.968   4.0151   71.595   2.5359   81.673   2.4580 -10.07799 3.531652 
1 1 1   34    7    6 o   16.045   3.8989   2.6890   1.0671   3.1027   2.2917   2.3286   1.9968   16.957   5.7072   15.134   5.3137 1.822499 7.797876 
1 1 1   34    7    7 o   50.582   2.1338   26.371   1.5257   27.577   3.0966   25.200   3.0075   51.734   2.9928   49.429   3.0422 2.304798 4.267515 
1 1 1   34    7    8 o   24.750   3.3566   6.7608   1.1206   6.4543   2.0429   7.1332   2.4822   24.290   4.3638   25.210   5.1013 -0.9198875 6.713115 
1 1 1   34    7    9 o   35.727   2.6181   13.562   1.2813   12.288   2.8723   14.589   2.3132   33.926   4.2333   37.529   3.0819 -3.603027 5.236298 
1 1 1   34    7   10 o   52.649   1.9874   28.792   1.4645   33.181   2.9153   24.361   2.9430   56.845   2.5643   48.453   3.0369 8.391609 3.974714 
1 1 1   34    7   11 o   22.382   4.1648   5.9595   1.3373   6.4235   2.7310   5.5142   2.6204   23.250   5.8690   21.514   5.9109 1.735252 8.329651 
1 1 1   34    7   12 o   42.606   2.3187   18.899   1.3725   20.573   3.1488   17.606   2.4330   44.076   3.5720   41.136   2.9573 2.940544 4.637347 
1 1 1   34    7   13 o   11.738   3.7665  -0.5259   1.2503  -0.6513   2.0214  -0.3226   3.2778   10.232   4.6267   13.243   5.9447 -3.011292 7.533003 
1 1 1   34    7   14 o   13.002   4.0366   0.1481   1.4260   0.8110   2.4975  -0.7342   3.3239   13.058   5.5283   12.946   5.8834 0.1117601 8.073167 
1 1 1   34    7   15 o   59.043   1.9056   36.281   1.5905   37.116   3.1611   35.435   3.2010   59.770   2.6444   58.317   2.7445 1.452969 3.811179 
1 1 1   34    7   16 o   34.863   3.1523   13.318   1.5244   17.283   3.5758   10.371   2.6573   39.205   4.5603   30.520   4.3533 8.685011 6.304579 
1 1 1   34    7   17 o   14.305   3.9254   1.9102   1.1908   0.6359   2.7433   2.8877   2.1043   12.941   5.6418   15.670   5.4593 -2.728245 7.850756 
1 1 1   34    7   18 o   29.782   3.3964   10.684   1.3172   13.151   2.4668   7.8582   2.8262   34.722   3.5522   24.842   5.7900 9.879568 6.792792 
1 1 1   34    7   19 o   17.172   4.3407   3.6459   1.3359   5.1333   2.9952   2.4484   2.4115   19.478   6.5246   14.867   5.7269 4.611176 8.681477 
1 1 1   34    7   20 o   13.416   4.1248   1.0486   1.4513   1.6189   2.4299   0.2028   3.6035   13.437   5.5565   13.396   6.0977 0.4116344E-01 8.249629 
1 1 1   34    7   21 o   11.728   3.3384   0.4010   0.9583  -1.7357   1.7818   2.8877   2.0736   8.1986   3.9145   15.257   5.4090 -7.058768 6.676868 
1 1 1   34    8    0 o   26.862   3.3003   7.7442   1.2200   7.5356   2.2948   7.9810   2.6051   26.767   4.2865   26.956   5.0193 -0.1882191 6.600609 
1 1 1   34    8    1 o   34.855   2.8864   12.780   1.3858   17.068   2.9491   8.9794   2.6143   40.562   3.6353   29.148   4.4845 11.41415 5.772897 
1 1 1   34    8    2 o   20.780   3.5437   4.8576   1.0607   3.1642   2.1750   6.4696   2.0705   17.115   5.5599   24.444   4.3952 -7.328518 7.087358 
1 1 1   34    8    3 o   90.206   1.7005   82.535   2.1639   76.103   4.1042   89.708   4.5773   86.519   2.3718   93.893   2.4375 -7.373108 3.401031 
1 1 1   34    8    4 o   49.593   2.0654   25.254   1.4369   25.037   3.0874   25.442   2.6880   49.299   3.1313   49.887   2.6941 -0.5876312 4.130739 
1 1 1   34    8    5 o   17.495   4.1288   3.2931   1.2164   2.4822   2.4146   4.1165   2.4515   15.909   5.8170   19.081   5.8610 -3.171708 8.257660 
1 1 1   34    8    6 o   40.100   2.1159   16.714   1.1823   13.935   2.4115   19.387   2.3194   36.677   3.2875   43.522   2.6646 -6.844151 4.231731 
1 1 1   34    8    7 o   21.808   4.2664   5.5307   1.3605   5.1517   2.6450   5.9320   2.8017   21.069   5.9916   22.547   6.0754 -1.477184 8.532862 
1 1 1   34    8    8 o   56.904   1.9082   33.497   1.4813   31.393   3.4130   35.110   2.6173   55.080   3.0982   58.728   2.2284 -3.647770 3.816339 
1 1 1   34    8    9 o   47.250   1.8639   22.921   1.2434   22.788   2.4023   23.065   2.5774   47.148   2.5476   47.352   2.7216 -0.2033005 3.727885 
1 1 1   34    8   10 f   17.929   3.9507   2.3950   1.5048   7.2561   2.8846  -2.9061   3.1457   24.777   5.8981   11.081   5.2578 13.69565 7.901364 
1 1 1   34    8   11 o   33.225   2.7872   11.756   1.3031   10.073   2.4699   13.637   2.7587   30.668   4.0268   35.782   3.8548 -5.113995 5.574421 
1 1 1   34    8   12 o   41.932   2.2857   18.617   1.3351   15.842   2.7525   21.231   2.5928   38.660   3.5599   45.205   2.8678 -6.545452 4.571348 
1 1 1   34    8   13 o   29.812   2.8518   9.5349   1.1899   11.750   2.5590   7.6093   2.2241   33.126   3.8625   26.499   4.1966 6.626305 5.703558 
1 1 1   34    8   14 o   10.439   3.5903  -3.5612   1.4983  -3.7294   2.4607  -3.2993   3.8308   8.8553   4.3139   12.023   5.7404 -3.168048 7.180674 
1 1 1   34    8   15 o   43.144   2.4037   19.967   1.4484   23.295   2.8907   16.626   2.9030   47.015   3.0743   39.274   3.6959 7.740814 4.807372 
1 1 1   34    8   16 o   12.458   3.8319   0.1201   1.3004   1.7848   2.7095  -1.4162   2.5006   14.418   5.9009   10.497   4.8901 3.920170 7.663772 
1 1 1   34    8   17 f   46.123   2.4132   22.914   1.5725   24.416   3.1949   21.458   3.0966   47.671   3.3510   44.575   3.4734 3.095928 4.826343 
1 1 1   34    8   18 o   24.061   3.8594   7.4358   1.3837   4.0305   2.9092   10.525   2.6388   17.635   6.3912   30.486   4.3280 -12.85055 7.718752 
1 1 1   34    8   19 o   24.013   4.0085   7.2934   1.3254   7.5571   2.9706   7.0810   2.3931   23.927   6.1697   24.099   5.1194 -0.1718559 8.017076 
1 1 1   34    8   20 f   30.678   2.7067   10.509   1.1719   11.339   2.3654   9.6952   2.3224   31.985   3.6978   29.371   3.9536 2.613560 5.413329 
1 1 1   34    8   21 o   39.731   2.8597   18.043   1.5904   15.670   3.2133   20.367   3.1488   36.721   4.3753   42.741   3.6836 -6.020493 5.719471 
1 1 1   34    9    0 o   42.704   2.3047   18.994   1.3630   23.673   2.7617   14.435   2.6911   48.096   2.8710   37.312   3.6061 10.78369 4.609455 
1 1 1   34    9    1 o   50.173   1.9315   25.718   1.3681   27.937   2.7863   23.578   2.6880   52.325   2.6625   48.020   2.7988 4.305679 3.862942 
1 1 1   34    9    2 o   54.571   1.7911   30.273   1.3792   27.639   2.6327   33.171   2.8969   52.086   2.5273   57.057   2.5386 -4.970833 3.582131 
1 1 1   34    9    3 o   13.121   3.6965   1.1596   1.0347   0.9001   2.1197   1.4070   2.0214   12.797   5.2254   13.444   5.2299 -0.6469994 7.393000 
1 1 1   34    9    4 o   28.251   3.3372   9.0915   1.2151   11.864   2.2610   5.8706   2.6266   33.855   3.3392   22.646   5.7791 11.20877 6.674435 
1 1 1   34    9    5 o   32.259   2.5328   10.854   1.1534   10.279   2.3286   11.419   2.2856   31.364   3.7122   33.155   3.4468 -1.791557 5.065642 
1 1 1   34    9    6 o   38.139   2.4191   15.160   1.2911   14.580   2.7709   15.667   2.4177   37.325   3.7120   38.953   3.1033 -1.628662 4.838291 
1 1 1   34    9    7 o   14.545   3.6803   1.8836   1.0348   3.1242   1.9016   0.4024   2.2702   16.772   5.1640   12.318   5.2450 4.453794 7.360511 
1 1 1   34    9    8 o   18.829   3.9356   4.0041   1.0998   4.6633   2.5528   3.5051   1.9323   20.030   5.9469   17.627   5.1566 2.402719 7.871239 
1 1 1   34    9    9 o   26.953   3.6478   8.3510   1.3383   10.973   2.6388   5.6525   2.7156   32.061   4.1153   21.845   6.0242 10.21681 7.295696 
1 1 1   34    9   10 o   34.734   2.6266   12.859   1.2729   14.125   2.4330   11.471   2.6696   36.736   3.3115   32.731   4.0780 4.005516 5.253203 
1 1 1   34    9   11 o   42.711   2.4235   19.185   1.4334   19.311   3.2440   19.086   2.5682   42.586   3.8088   42.837   2.9977 -0.2510452 4.846984 
1 1 1   34    9   12 o   27.247   3.3899   8.3134   1.2669   6.5464   2.3747   10.334   2.7156   23.758   5.1429   30.735   4.4178 -6.977625 6.779846 
1 1 1   34    9   13 o   45.089   2.0907   21.009   1.3237   24.680   2.9030   17.931   2.4330   48.666   2.9826   41.511   2.9306 7.155571 4.181412 
1 1 1   34    9   14 o   14.912   3.9916   2.0725   1.1628   0.8509   2.0582   3.6587   2.6726   12.234   5.0899   17.589   6.1502 -5.354722 7.983176 
1 1 1   34    9   15 o   14.525   3.8157   2.1374   1.0351   3.2686   2.4023   1.2810   1.8186   16.636   5.8295   12.414   4.9249 4.221668 7.631347 
1 1 1   34    9   16 o   43.287   2.3436   20.169   1.4125   23.283   2.7648   16.917   2.8877   47.024   2.9398   39.549   3.6507 7.475109 4.687220 
1 1 1   34    9   17 o   15.973   4.2623   2.9859   1.3271   2.5068   2.8600   3.4007   2.4760   15.342   6.1450   16.604   5.9082 -1.262223 8.524541 
1 1 1   34    9   18 o   52.044   2.4167   29.249   1.7634   29.510   3.8123   29.024   3.2809   51.965   3.6682   52.123   3.1473 -0.1581573 4.833305 
1 1 1   34    9   19 o   31.503   2.4741   10.841   1.1015   11.455   2.2548   10.254   2.1535   32.389   3.4809   30.617   3.5168 1.771780 4.948138 
1 1 1   34    9   20 o   19.434   4.5832   5.2890   1.4905   4.6909   3.0566   5.8583   2.9092   18.346   6.5608   20.521   6.4013 -2.174257 9.166317 
1 1 1   34    9   21 o   21.308   4.3616   6.3591   1.4776   8.6938   2.9768   4.0581   2.9338   25.502   5.9411   17.114   6.3872 8.388071 8.723133 
1 1 1   34   10    0 o   41.586   2.0461   17.706   1.2021   18.960   2.4576   16.506   2.3531   43.040   2.8550   40.133   2.9317 2.907520 4.092200 
1 1 1   34   10    1 o   57.940   1.8830   34.155   1.5022   35.162   3.4929   33.396   2.6358   58.535   2.9835   57.345   2.2982 1.190643 3.766055 
1 1 1   34   10    2 o   20.152   4.2736   4.6045   1.3091   4.9306   2.7894   4.3162   2.4668   20.754   6.2275   19.551   5.8543 1.203259 8.547175 
1 1 1   34   10    3 o   45.572   2.0249   21.174   1.2979   18.893   2.4023   23.854   2.8232   42.944   2.7970   48.199   2.9286 -5.254929 4.049714 
1 1 1   34   10    4 o   56.606   1.7329   32.577   1.3620   33.454   3.0843   31.884   2.4392   57.173   2.6973   56.040   2.1763 1.132816 3.465816 
1 1 1   34   10    5 f   30.011   3.0659   9.7690   1.2337   8.7275   2.7064   10.641   2.2671   28.063   5.0018   31.958   3.5470 -3.895702 6.131829 
1 1 1   34   10    6 o   40.527   2.1128   16.908   1.2042   17.308   2.5805   16.558   2.2579   40.906   3.1541   40.148   2.8120 0.7587128 4.225626 
1 1 1   34   10    7 o   13.298   3.8997   0.8972   1.1938   0.3871   2.7802   1.2810   2.0920   13.336   5.7449   13.259   5.2752 0.7730007E-01 7.799437 
1 1 1   34   10    8 o   35.112   2.3234   12.835   1.1529   12.961   2.3624   12.715   2.2518   35.252   3.3507   34.971   3.2195 0.2804527 4.646735 
1 1 1   34   10    9 o   24.431   3.8994   6.9045   1.3676   4.6909   2.7003   9.1761   2.7709   19.901   6.1590   28.960   4.7841 -9.058840 7.798791 
1 1 1   34   10   10 o   10.767   3.5803  -2.0477   1.3469  -2.1995   2.3470  -1.8432   3.1611   9.6837   4.5709   11.851   5.5118 -2.166870 7.160532 
1 1 1   34   10   11 o   53.184   2.0522   29.397   1.5371   25.676   2.9921   33.328   3.1611   49.643   3.0136   56.725   2.7863 -7.081623 4.104320 
1 1 1   34   10   12 o   52.376   2.0752   28.777   1.4558   27.341   3.5082   29.795   2.4883   50.854   3.4493   53.899   2.3083 -3.045101 4.150442 
1 1 1   34   10   13 o   22.864   3.6911   6.1013   1.1697   6.5526   2.3378   5.6494   2.3409   23.823   5.0592   21.905   5.3761 1.918810 7.382283 
1 1 1   34   10   14 o   23.271   3.9637   6.4974   1.2488   6.7000   3.0781   6.3590   2.1012   22.950   6.4435   23.592   4.6179 -0.6420898 7.927395 
1 1 1   34   10   15 o   42.243   2.4218   19.154   1.4338   20.355   2.7402   17.836   3.0075   43.868   3.1232   40.618   3.7022 3.250534 4.843614 
1 1 1   34   10   16 o   14.794   4.1216   2.1681   1.2787   2.7464   2.5405   1.5821   2.5743   15.665   5.9219   13.924   5.7341 1.741370 8.243112 
1 1 1   34   10   17 o   22.772   3.8756   6.2643   1.1850   8.2176   3.0044   4.9920   1.9569   25.197   6.0329   20.348   4.8669 4.848682 7.751265 
1 1 1   34   10   18 o   13.726   3.9200   1.6410   1.2004   2.3470   2.2733   0.8509   2.5436   14.658   5.5840   12.795   5.5030 1.863357 7.839904 
1 1 1   34   10   19 f   32.567   3.1308   12.209   1.4338   14.119   2.9891   10.448   2.7556   35.184   4.2477   29.949   4.6004 5.235262 6.261561 
1 1 1   34   10   20 o   17.744   4.4993   4.2937   1.4383   4.3622   2.8508   4.2240   2.9030   17.867   6.3414   17.621   6.3846 0.2455940 8.998698 
1 1 1   34   10   21 o   13.876   4.1394   1.5968   1.4605  -0.0215   3.3546   2.8447   2.5866   12.638   5.7989   15.113   5.9085 -2.475043 8.278727 
1 1 1   34   11    0 o   13.875   3.7108   1.3579   1.0747  -0.2212   2.3839   2.6542   1.9569   11.895   5.2217   15.854   5.2738 -3.959690 7.421530 
1 1 1   34   11    1 o   48.297   2.0267   23.932   1.3822   24.981   2.7341   22.859   2.7955   49.410   2.7667   47.185   2.9623 2.224331 4.053393 
1 1 1   34   11    2 o   43.076   2.1777   19.097   1.3247   19.378   2.7464   18.834   2.5590   43.347   3.1679   42.806   2.9891 0.5410767 4.355457 
1 1 1   34   11    3 o   37.639   2.6331   14.787   1.4006   14.048   2.7279   15.566   2.8785   36.676   3.7190   38.602   3.7284 -1.926003 5.266108 
1 1 1   34   11    4 o   16.683   3.7508   2.6554   1.1774   4.7278   1.9968  -0.3226   2.8692   20.559   4.9156   12.808   5.6666 7.751532 7.501508 
1 1 1   34   11    5 o   47.158   2.0965   22.700   1.3869   26.579   3.0720   19.507   2.5283   50.769   3.0255   43.546   2.9030 7.222939 4.192925 
1 1 1   34   11    6 o   21.390   4.0095   5.2426   1.2221   5.7846   2.7034   4.7954   2.2303   22.283   5.9515   20.497   5.3745 1.786213 8.019077 
1 1 1   34   11    7 o   17.658   3.9884   3.4846   1.1463   4.1349   2.0644   2.6726   2.5774   19.047   5.2523   16.268   6.0035 2.779299 7.976734 
1 1 1   34   11    8 o   24.657   3.2554   6.8039   1.0856   5.5511   2.3286   7.8981   2.0337   21.951   5.3463   27.364   3.7159 -5.413416 6.510814 
1 1 1   34   11    9 o   17.461   4.3507   3.3121   1.3724   2.1074   2.7494   4.5128   2.7402   15.408   6.0735   19.513   6.2312 -4.104936 8.701465 
1 1 1   34   11   10 o   27.407   3.4624   8.7007   1.2592   11.287   2.4084   5.8675   2.6388   32.629   3.6906   22.185   5.8594 10.44395 6.924839 
1 1 1   34   11   11 o   36.749   2.5941   14.502   1.2872   13.455   3.0106   15.283   2.2487   35.182   4.2786   38.317   2.9343 -3.135197 5.188128 
1 1 1   34   11   12 o   19.816   4.1130   4.6919   1.2277   4.1718   2.3470   5.2623   2.5743   18.746   5.7300   20.886   5.9019 -2.139706 8.225924 
1 1 1   34   11   13 o   40.820   2.5404   17.928   1.4269   15.891   3.1242   19.639   2.6266   38.306   4.0780   43.334   3.0306 -5.028008 5.080757 
1 1 1   34   11   14 o   22.899   3.7698   6.2753   1.2011   6.8813   2.4177   5.6771   2.3869   24.142   5.1582   21.656   5.4989 2.485485 7.539581 
1 1 1   34   11   15 o   38.586   2.9327   16.389   1.5970   17.922   3.3515   14.994   3.0505   40.295   4.1587   36.876   4.1361 3.419014 5.865377 
1 1 1   34   11   16 o   29.480   3.0159   9.6450   1.2432   10.540   2.7802   8.9211   2.2487   30.488   4.5594   28.472   3.9489 2.015755 6.031804 
1 1 1   34   11   17 o   12.681   3.8553   0.7949   1.2507   1.3978   2.1473  -0.0461   2.9952   12.881   5.2595   12.481   5.6384 0.4006109 7.710583 
1 1 1   34   11   18 o   35.824   2.9484   14.474   1.4715   11.947   2.9491   16.991   2.9368   32.295   4.5660   39.353   3.7314 -7.057972 5.896742 
1 1 1   34   11   19 o   10.604   3.5938  -1.2169   1.1677  -1.4531   1.6804  -0.6789   3.8277   8.1861   3.8651   13.022   6.0598 -4.835453 7.187513 
1 1 1   34   11   20 o   27.063   2.8230   8.2585   1.0766   8.7275   2.2917   7.8428   2.0306   27.668   4.1415   26.459   3.8372 1.208733 5.645926 
1 1 1   34   12    0 o   58.194   1.6737   34.254   1.3675   37.414   3.0044   31.614   2.5098   60.596   2.4791   55.793   2.2492 4.802742 3.347346 
1 1 1   34   12    1 o   49.638   1.8535   25.202   1.2978   24.284   2.6665   26.072   2.5283   48.709   2.7372   50.567   2.4999 -1.857803 3.706996 
1 1 1   34   12    2 o   23.448   3.9759   6.2832   1.3070   5.5357   2.6450   7.0134   2.5835   21.931   5.9002   24.966   5.3308 -3.034412 7.951711 
1 1 1   34   12    3 o   13.437   3.7884   0.9594   1.1410   2.3931   2.3132  -0.4362   2.2518   15.609   5.6949   11.265   4.9975 4.343777 7.576766 
1 1 1   34   12    4 o   62.883   2.0262   40.812   1.7652   39.060   3.9260   42.243   3.2072   61.445   3.1947   64.321   2.4931 -2.875816 4.052377 
1 1 1   34   12    5 o   36.602   2.7817   14.257   1.4154   11.489   2.8477   16.991   2.8140   32.833   4.3367   40.372   3.4850 -7.538666 5.563488 
1 1 1   34   12    6 f   23.092   3.2264   5.7874   0.9908   6.8229   2.3716   5.0442   1.7019   24.677   4.9798   21.507   4.1037 3.169891 6.452784 
1 1 1   34   12    7 o   21.962   3.9272   5.6757   1.2525   4.0796   2.7402   7.0195   2.3071   18.831   6.2407   25.093   4.7693 -6.261477 7.854469 
1 1 1   34   12    8 o   32.341   3.0950   11.287   1.4137   11.216   2.9030   11.354   2.7556   32.168   4.5123   32.515   4.2374 -0.3465805 6.190048 
1 1 1   34   12    9 o   11.117   3.6532  -1.7273   1.3546  -2.6235   2.4607  -0.6298   3.0136   9.6553   4.6077   12.578   5.6703 -2.922551 7.306402 
1 1 1   34   12   10 o   12.906   3.6083   1.0374   1.0424  -0.3502   2.2426   2.2426   1.9476   11.156   4.9646   14.656   5.2375 -3.500325 7.216567 
1 1 1   34   12   11 o   35.792   2.4855   13.451   1.2463   11.904   2.2548   15.363   2.7863   33.602   3.3552   37.983   3.6678 -4.380852 4.970977 
1 1 1   34   12   12 f   32.341   2.8465   11.174   1.2465   11.818   3.0321   10.724   2.1166   32.755   4.6285   31.927   3.3147 0.8272896 5.692993 
1 1 1   34   12   13 o   33.088   2.9088   12.053   1.3253   13.415   2.4699   10.476   2.8600   35.515   3.4772   30.660   4.6642 4.855722 5.817671 
1 1 1   34   12   14 f   30.740   3.1971   11.067   1.2459   7.7875   2.7433   13.796   2.2825   25.371   5.5585   36.110   3.1605 -10.73872 6.394227 
1 1 1   34   12   15 o   33.942   2.6870   12.179   1.2528   8.6385   2.1443   17.154   3.0136   28.174   3.8054   39.711   3.7945 -11.53718 5.373961 
1 1 1   34   12   16 o   15.318   4.5738   1.9471   1.7326   2.8877   3.0935   0.7496   3.9383   16.067   6.4076   14.569   6.5285 1.497574 9.147651 
1 1 1   34   12   17 o   13.740   3.6931   1.7743   1.0580   0.3963   2.1842   3.0689   2.0521   11.568   5.0388   15.912   5.4006 -4.343374 7.386199 
1 1 1   34   12   18 o   27.669   3.2223   8.9225   1.2080   8.4019   2.6143   9.3696   2.2456   26.281   5.1576   29.057   3.8642 -2.776352 6.444599 
1 1 1   34   12   19 f   25.489   4.0077   8.3796   1.4408   6.7830   3.0198   9.8365   2.7556   22.111   6.4393   28.867   4.7730 -6.755283 8.015381 
1 1 1   34   12   20 o   12.857   3.7942   0.8149   1.2596  -1.3824   2.5774   2.9153   2.4637   10.369   4.8660   15.346   5.8228 -4.977310 7.588357 
1 1 1   34   13    0 o   72.289   1.7322   53.099   1.7652   56.893   3.7601   49.742   3.3270   74.677   2.5176   69.900   2.3798 4.777405 3.464351 
1 1 1   34   13    1 o   36.904   2.7303   14.281   1.3944   14.226   3.1519   14.325   2.5006   36.635   4.3017   37.172   3.3635 -0.5375366 5.460623 
1 1 1   34   13    2 o   44.113   2.1140   20.028   1.3161   18.134   2.5620   22.029   2.7064   41.942   3.0543   46.285   2.9236 -4.343754 4.228053 
1 1 1   34   13    3 o   42.969   2.0554   19.038   1.1787   18.733   2.9030   19.246   1.9845   42.449   3.4194   43.489   2.2816 -1.039337 4.110761 
1 1 1   34   13    4 o   70.968   1.7819   50.750   1.7304   56.565   4.1871   46.654   2.9491   74.188   2.8220   67.747   2.1766 6.440247 3.563848 
1 1 1   34   13    5 o   16.915   3.9467   2.4176   1.3602   5.1579   2.2794  -1.6374   3.3731   21.240   5.3620   12.590   5.7926 8.649778 7.893357 
1 1 1   34   13    6 o   29.730   3.2731   9.5523   1.3754   9.8120   2.8201   9.3051   2.6849   30.097   4.6850   29.363   4.5719 0.7338791 6.546124 
1 1 1   34   13    7 o   35.236   2.8646   13.187   1.4221   14.383   3.0474   12.141   2.6665   36.671   4.1550   33.800   3.9445 2.871212 5.729155 
1 1 1   34   13    8 o   27.134   3.6896   8.3827   1.3765   12.174   2.9706   5.1087   2.5651   33.522   4.4309   20.746   5.9007 12.77580 7.379118 
1 1 1   34   13    9 o   38.825   2.2654   15.861   1.1822   15.117   2.8293   16.395   2.0306   37.726   3.7498   39.924   2.5430 -2.198265 4.530798 
1 1 1   34   13   10 o   13.143   3.7942   1.1532   1.1225   1.5759   2.1166   0.6758   2.3900   13.580   5.3365   12.705   5.3949 0.8745575 7.588339 
1 1 1   34   13   11 o   44.831   2.2523   20.617   1.3652   23.891   3.4314   18.453   2.2671   47.422   3.6179   42.239   2.6837 5.183254 4.504623 
1 1 1   34   13   12 o   56.225   2.0741   33.149   1.6250   30.431   3.4775   35.534   3.0505   53.805   3.2316   58.646   2.6008 -4.841331 4.148151 
1 1 1   34   13   13 o   35.823   2.3536   13.460   1.1199   14.451   2.8539   12.819   1.8432   36.503   3.9091   35.142   2.6225 1.360794 4.707284 
1 1 1   34   13   14 o   23.851   3.9634   6.9427   1.3160   7.6892   2.7126   6.2392   2.5559   25.186   5.5352   22.516   5.6741 2.670628 7.926832 
1 1 1   34   13   15 o   28.253   3.6834   9.5917   1.4116   13.772   2.9614   5.7846   2.6972   35.214   4.2049   21.293   6.0489 13.92078 7.366862 
1 1 1   34   13   16 o   28.211   3.3886   9.1495   1.2711   10.697   3.1089   8.0794   2.1504   29.485   5.4770   26.938   3.9914 2.546949 6.777115 
1 1 1   34   13   17 o   15.658   4.0275   2.8291   1.1829   3.4499   2.0920   2.0214   2.7218   16.759   5.4529   14.556   5.9287 2.202334 8.055013 
1 1 1   34   13   18 o   12.300   4.0100  -0.7638   1.6238   0.4024   2.7279  -2.4791   4.0120   12.402   5.5013   12.197   5.8357 0.2047806 8.019971 
1 1 1   34   13   19 o   17.171   4.0719   3.7022   1.2618   5.5910   2.5068   1.7879   2.5405   20.567   5.8279   13.776   5.6883 6.790143 8.143761 
1 1 1   34   13   20 o   54.895   3.2696   35.241   2.0835   36.419   6.2669   34.655   3.1212   52.759   5.9392   57.032   2.7363 -4.273064 6.539243 
1 1 1   34   14    0 o   39.109   2.5011   15.888   1.3687   16.371   3.0106   15.486   2.5098   39.529   3.8081   38.688   3.2436 0.8404694 5.002250 
1 1 1   34   14    1 o   46.900   2.1480   22.628   1.4200   25.581   2.9798   19.940   2.7126   49.838   2.9895   43.961   3.0852 5.877529 4.296009 
1 1 1   34   14    2 o   33.117   2.6148   11.596   1.1883   10.488   2.6511   12.497   2.1535   31.447   4.2153   34.788   3.0952 -3.340834 5.229578 
1 1 1   34   14    3 o   29.135   3.3833   9.3336   1.3428   8.1316   2.7679   10.466   2.6081   26.849   5.3442   31.421   4.1503 -4.571941 6.766508 
1 1 1   34   14    4 o   40.361   2.4031   16.963   1.3713   16.398   2.6972   17.547   2.7894   39.677   3.3989   41.044   3.3980 -1.366886 4.806185 
1 1 1   34   14    5 o   32.695   2.9041   11.323   1.3347   13.329   2.8508   9.5570   2.5098   35.448   4.0211   29.941   4.1912 5.506403 5.808254 
1 1 1   34   14    6 o   18.986   4.2174   4.1007   1.2704   5.5173   2.8047   2.9276   2.3224   21.527   6.1854   16.444   5.7347 5.083452 8.434763 
1 1 1   34   14    7 o   28.335   2.8700   8.5991   1.1400   8.8412   2.1473   8.3251   2.4299   28.910   3.7138   27.760   4.3767 1.150009 5.740053 
1 1 1   34   14    8 o   45.120   2.2856   21.758   1.3608   18.721   3.2502   23.946   2.3409   41.919   3.8768   48.322   2.4221 -6.403324 4.571214 
1 1 1   34   14    9 o   42.382   2.2830   18.796   1.3569   22.644   2.8692   15.345   2.5743   46.578   3.0800   38.186   3.3708 8.392914 4.566061 
1 1 1   34   14   10 o   21.538   4.2595   5.6811   1.4297   3.5666   3.0228   7.5786   2.7126   17.705   6.5052   25.371   5.5007 -7.665195 8.519096 
1 1 1   34   14   11 o   27.361   3.3325   8.3488   1.2472   6.4543   2.3409   10.509   2.6696   23.632   5.0979   31.089   4.2934 -7.456930 6.664956 
1 1 1   34   14   12 o   10.778   3.5184  -1.7680   1.2876  -3.6219   2.5006   0.1997   2.6542   9.0038   4.3770   12.551   5.5099 -3.547624 7.036875 
1 1 1   34   14   13 o   27.576   3.3115   8.7246   1.2205   9.3604   2.2149   7.9442   2.7187   29.418   3.7646   25.735   5.4490 3.682669 6.622961 
1 1 1   34   14   14 o   42.764   2.4093   19.302   1.3936   21.264   3.4437   17.968   2.3409   44.128   3.9020   41.401   2.8271 2.726902 4.818507 
1 1 1   34   14   15 o   21.841   3.4673   5.6348   1.1326   2.6450   2.1074   9.1085   2.4484   15.170   5.4454   28.511   4.2937 -13.34102 6.934566 
1 1 1   34   14   16 o   12.665   3.7947  -0.1959   1.3424  -3.4253   2.6665   3.0781   2.7034   9.3120   4.5247   16.019   6.0931 -6.706583 7.589370 
1 1 1   34   14   17 o   17.503   4.0635   3.6700   1.1548   5.7907   2.7863   2.1688   1.9722   20.936   6.2123   14.070   5.2397 6.865595 8.126976 
1 1 1   34   14   18 o   13.395   4.2592   0.5743   1.5712   1.1397   2.3593  -0.5530   4.7032   12.686   5.3721   14.104   6.6108 -1.418144 8.518330 
1 1 1   34   14   19 f   36.306   2.8668   15.006   1.4362   14.091   3.1734   15.762   2.6235   34.710   4.5713   37.902   3.4609 -3.192402 5.733635 
1 1 1   34   14   20 o   15.371   4.6543   2.7398   1.7906   2.7924   4.0059   2.6972   3.2379   15.602   6.8097   15.140   6.3465 0.4620285 9.308556 
1 1 1   34   15    0 o   83.364   1.9526   71.332   2.3001   68.530   4.6203   74.109   4.5803   81.681   2.8282   85.046   2.6929 -3.364746 3.905189 
1 1 1   34   15    1 o   15.090   3.5760   2.1166   0.9297   0.6912   1.6005   4.0919   2.2180   11.204   4.5521   18.976   5.5162 -7.771397 7.151919 
1 1 1   34   15    2 o   30.552   3.2830   10.129   1.3703   12.448   2.9061   8.0609   2.5928   34.211   4.2473   26.893   5.0072 7.317385 6.566005 
1 1 1   34   15    3 o   16.830   3.6766   2.8049   1.1224   5.2531   2.2026   0.2611   2.2886   21.507   5.1756   12.153   5.2233 9.354262 7.353229 
1 1 1   34   15    4 o   28.847   3.2753   8.9520   1.2907   11.339   2.9399   7.0840   2.3009   32.443   4.5308   25.252   4.7309 7.191877 6.550541 
1 1 1   34   15    5 o   32.070   2.9131   10.947   1.3150   11.483   2.8201   10.479   2.4637   32.708   4.3110   31.432   3.9192 1.276428 5.826235 
1 1 1   34   15    6 o   36.243   2.5162   13.833   1.2878   14.853   2.6051   12.835   2.5467   37.614   3.4629   34.872   3.6514 2.741299 5.032380 
1 1 1   34   15    7 o   25.618   3.2856   6.9450   1.1263   10.147   2.8662   4.8722   1.8555   30.432   4.7091   20.804   4.5830 9.628445 6.571176 
1 1 1   34   15    8 o   12.924   3.7588   0.9877   1.1098   0.4239   2.1412   1.5944   2.3040   11.902   5.0816   13.947   5.5400 -2.044695 7.517608 
1 1 1   34   15    9 o   69.570   1.9800   50.167   1.9457   52.163   4.0427   48.316   3.7509   70.854   2.8529   68.285   2.7465 2.568192 3.960071 
1 1 1   34   15   10 o   19.668   4.0916   4.3897   1.4663   7.2131   2.5006   0.3871   3.5451   24.971   5.1806   14.365   6.3344 10.60590 8.183115 
1 1 1   34   15   11 o   34.295   3.0109   12.828   1.4552   11.557   2.8846   14.122   2.9368   32.453   4.4443   36.138   4.0634 -3.685143 6.021851 
1 1 1   34   15   12 o   58.071   1.8411   34.960   1.5000   35.334   3.2410   34.637   2.7924   58.210   2.7838   57.931   2.4101 0.2787819 3.682194 
1 1 1   34   15   13 o   20.092   4.2733   5.0959   1.3238   4.5650   2.9215   5.5357   2.4207   18.956   6.4438   21.229   5.6145 -2.272215 8.546655 
1 1 1   34   15   14 o   17.326   4.1294   3.2216   1.4293   5.3975   2.2979  -0.3594   3.7816   21.005   5.4311   13.648   6.2218 7.356172 8.258847 
1 1 1   34   15   15 o   15.506   3.9419   2.7556   1.1400   1.7510   2.7679   3.4591   1.9384   14.209   5.9062   16.803   5.2220 -2.594896 7.883708 
1 1 1   34   15   16 o   26.435   3.4022   8.1997   1.2391   7.0103   2.4299   9.4372   2.5283   24.004   5.2079   28.867   4.3792 -4.863071 6.804315 
1 1 1   34   15   17 o   25.617   3.5479   7.8406   1.2157   7.6308   2.1012   8.1285   2.8846   26.091   4.0268   25.142   5.8427 0.9483299 7.095897 
1 1 1   34   15   18 f   9.7816   3.3368  -3.0466   1.3987  -1.9016   2.6481  -4.3284   2.9645   10.184   4.8284   9.3788   4.6070 0.8056860 6.673669 
1 1 1   34   15   19 o   30.044   4.6549   14.662   2.0433   6.8813   6.3191   18.380   3.0198   19.511   8.5338   40.577   3.7211 -21.06600 9.309762 
1 1 1   34   16    0 o   30.814   3.2765   10.392   1.3709   8.4296   2.7371   12.362   2.7464   27.426   5.1792   34.203   4.0148 -6.777502 6.553081 
1 1 1   34   16    1 o   16.937   3.7360   2.3638   1.2427  -1.1858   2.4299   6.0795   2.5436   10.883   4.9691   22.991   5.5802 -12.10776 7.472050 
1 1 1   34   16    2 o   30.415   3.4107   10.931   1.2898   5.9535   2.7894   15.213   2.3992   22.510   6.0605   38.319   3.1306 -15.80948 6.821320 
1 1 1   34   16    3 f   18.631   3.9687   3.9082   1.1315   2.9215   2.0521   5.1210   2.5221   16.315   5.4006   20.947   5.8168 -4.632160 7.937372 
1 1 1   34   16    4 o   28.361   3.1611   8.6857   1.2660   8.4418   2.5774   8.9211   2.4883   27.899   4.6192   28.822   4.3166 -0.9237576 6.322226 
1 1 1   34   16    5 o   35.716   2.6200   13.483   1.3231   13.486   2.6204   13.480   2.6726   35.740   3.6659   35.691   3.7441 0.4875946E-01 5.239983 
1 1 1   34   16    6 o   14.684   3.8164   1.9250   1.1169   0.3963   2.4422   3.2133   2.0582   12.533   5.3915   16.835   5.4029 -4.301581 7.632826 
1 1 1   34   16    7 o   11.130   2.9090  -0.4777   0.8183  -3.6127   1.6036   2.7894   1.6712   6.5065   3.2299   15.754   4.8392 -9.247046 5.818074 
1 1 1   34   16    8 f   30.855   2.9544   10.206   1.2755   12.611   2.8293   8.2330   2.3224   34.151   4.1423   27.558   4.2137 6.593027 5.908800 
1 1 1   34   16    9 o   29.845   2.7966   9.5816   1.1787   9.2344   2.3900   9.9195   2.3255   29.241   4.0868   30.450   3.8186 -1.208719 5.593161 
1 1 1   34   16   10 o   29.815   3.0904   9.5985   1.2851   10.903   2.9307   8.5801   2.2886   31.427   4.6627   28.203   4.0574 3.223368 6.180868 
1 1 1   34   16   11 o   15.698   4.0299   2.7040   1.1581   2.9338   2.3255   2.4760   2.3071   16.123   5.7269   15.273   5.6712 0.8498297 8.059777 
1 1 1   34   16   12 o   12.543   3.6821  -0.2931   1.2355  -3.3700   2.3808   3.0259   2.5682   8.8048   4.2773   16.281   5.9947 -7.476620 7.364237 
1 1 1   34   16   13 o   17.428   4.1556   3.6719   1.2485   4.5865   2.4054   2.6849   2.5958   19.205   5.7870   15.651   5.9656 3.554868 8.311283 
1 1 1   34   16   14 o   31.969   2.8557   11.300   1.2815   13.286   2.6634   9.4587   2.4699   34.837   3.8227   29.102   4.2435 5.734528 5.711411 
1 1 1   34   16   15 o   12.174   3.7519   0.5537   1.2134   0.6912   2.4146   0.4147   2.4392   12.316   5.3301   12.031   5.2818 0.2845736 7.503876 
1 1 1   34   16   16 o   19.453   4.2463   4.6149   1.2805   7.6646   3.1857   2.5651   2.1412   23.943   6.4904   14.962   5.4771 8.981292 8.492571 
1 1 1   34   16   17 o   10.985   3.7508  -2.6499   1.5116  -4.2609   2.4392  -0.0246   3.9752   8.2797   4.0810   13.690   6.2944 -5.410210 7.501609 
1 1 1   34   16   18 o   36.554   2.6883   14.925   1.3849   15.381   2.6849   14.438   2.8600   37.332   3.5960   35.776   3.9971 1.556110 5.376607 
1 1 1   34   16   19 o   20.849   5.5617   6.5489   2.0340   14.334   5.9843   2.5405   3.0812   26.728   9.2164   14.971   6.2279 11.75686 11.12335 
1 1 1   34   17    0 o   33.695   2.3789   11.822   1.1328   12.024   2.3255   11.631   2.2088   33.951   3.4248   33.439   3.3026 0.5112686 4.757807 
1 1 1   34   17    1 o   28.831   3.4237   9.0428   1.3395   12.288   3.0228   6.4604   2.4054   33.807   4.4708   23.855   5.1866 9.951927 6.847485 
1 1 1   34   17    2 o   10.605   3.4213  -1.1702   1.0900  -2.2180   1.8678   0.2980   2.6173   8.3569   3.9943   12.853   5.5558 -4.496270 6.842642 
1 1 1   34   17    3 o   19.467   4.1947   4.4291   1.2710   3.7970   2.9030   4.9213   2.2610   18.314   6.4092   20.620   5.4135 -2.305992 8.389501 
1 1 1   34   17    4 o   28.502   3.2085   8.8348   1.2010   9.4126   2.9399   8.4357   2.0306   28.710   5.3198   28.293   3.5884 0.4163589 6.416962 
1 1 1   34   17    5 o   17.836   4.0527   3.4190   1.2936   1.0629   2.6696   5.6340   2.5098   13.814   5.7749   21.859   5.6874 -8.044785 8.105345 
1 1 1   34   17    6 o   50.673   2.2251   26.878   1.5805   25.688   3.3577   27.937   2.9860   49.435   3.3961   51.912   2.8760 -2.476799 4.450267 
1 1 1   34   17    7 o   16.138   3.8599   2.8820   1.0731   2.1135   2.3900   3.5082   1.9476   14.858   5.7065   17.417   5.1992 -2.559358 7.719778 
1 1 1   34   17    8 o   13.906   4.0878   1.2515   1.3073   1.2411   3.0013   1.2595   2.3163   14.431   6.0824   13.382   5.4629 1.048434 8.175525 
1 1 1   34   17    9 o   14.039   3.6630   1.5132   1.0371  -0.2611   1.8924   3.6649   2.2948   10.371   4.5934   17.708   5.7071 -7.337377 7.326001 
1 1 1   34   17   10 f   14.931   4.0875   1.8985   1.2902   0.3625   2.5190   3.5113   2.6450   12.499   5.4273   17.363   6.1137 -4.863687 8.175098 
1 1 1   34   17   11 f   31.499   2.9692   10.885   1.3160   10.525   2.4699   11.296   2.8170   31.092   3.9719   31.906   4.4145 -0.8144436 5.938331 
1 1 1   34   17   12 o   43.777   2.4242   20.246   1.4821   23.872   3.3761   17.409   2.6419   47.093   3.5846   40.461   3.2648 6.631676 4.848494 
1 1 1   34   17   13 o   15.945   4.1594   2.8774   1.2142   2.6880   3.0689   3.0013   2.0091   15.952   6.3755   15.937   5.3437 0.1505852E-01 8.318790 
1 1 1   34   17   14 o   16.410   4.1082   3.1984   1.2627   1.7940   2.7986   4.3530   2.3009   14.298   5.9409   18.521   5.6760 -4.223381 8.216494 
1 1 1   34   17   15 o   21.860   4.3035   6.1441   1.3614   7.5817   3.1212   5.0319   2.4146   23.865   6.4042   19.855   5.7502 4.010088 8.606948 
1 1 1   34   17   16 o   36.275   2.5694   14.473   1.3072   15.194   2.4945   13.680   2.7464   37.486   3.3272   35.064   3.9162 2.421505 5.138731 
1 1 1   34   17   17 o   29.106   3.4024   9.8588   1.2877   11.434   3.2809   8.8412   2.1197   30.011   5.6729   28.201   3.7582 1.810640 6.804832 
1 1 1   34   17   18 o   16.161   4.7537   3.0060   1.4372   4.8292   5.5081   2.3624   1.9446   18.128   7.9479   14.195   5.2173 3.933604 9.507319 
1 1 1   34   18    0 o   28.919   3.2888   9.2310   1.2933   10.847   2.5774   7.6032   2.5958   31.939   4.0349   25.899   5.1946 6.040066 6.577557 
1 1 1   34   18    1 o   55.609   2.1232   31.931   1.6623   34.081   3.5727   30.059   3.1089   57.278   3.1188   53.940   2.8818 3.337688 4.246325 
1 1 1   34   18    2 o   15.995   3.8015   2.7787   1.0338   3.3761   1.9753   2.1228   2.1688   17.232   5.2546   14.758   5.4949 2.473778 7.602990 
1 1 1   34   18    3 o   18.735   4.1419   4.0143   1.3027   2.2088   2.7802   5.6064   2.4515   15.593   6.1195   21.877   5.5834 -6.283467 8.283882 
1 1 1   34   18    4 o   26.606   3.3001   7.9001   1.1980   8.8289   2.3101   6.8997   2.4883   28.727   4.0209   24.486   5.2340 4.240692 6.600194 
1 1 1   34   18    5 o   14.347   4.2779   0.7868   1.5510   2.2794   2.8324  -1.0199   3.4283   15.693   6.1712   13.001   5.9259 2.692763 8.555713 
1 1 1   34   18    6 o   25.732   3.2072   7.4171   1.1235   5.7661   2.2303   9.0931   2.2641   22.322   5.1045   29.142   3.8846 -6.819864 6.414463 
1 1 1   34   18    7 o   12.644   3.8632   0.2625   1.2564   1.5667   2.8232  -0.7834   2.2641   14.588   6.0058   10.701   4.8610 3.887409 7.726490 
1 1 1   34   18    8 o   22.484   3.7389   5.8843   1.1832   4.2209   2.2241   7.7752   2.5283   18.913   5.5322   26.056   5.0311 -7.143507 7.477796 
1 1 1   34   18    9 o   15.465   4.1298   2.0465   1.3255   4.2332   2.7679   0.0369   2.5436   18.731   6.2721   12.198   5.3741 6.532961 8.259551 
1 1 1   34   18   10 o   17.675   3.9556   3.6857   1.1686   4.9797   2.2487   2.2856   2.4330   20.350   5.4246   14.999   5.7585 5.351044 7.911204 
1 1 1   34   18   11 o   13.837   4.1762   0.6437   1.5294   2.3439   2.6880  -1.6005   3.5482   15.242   6.0060   12.432   5.8042 2.809895 8.352353 
1 1 1   34   18   12 o   25.330   3.6745   7.6431   1.2725   7.4465   2.5651   7.8367   2.5252   24.904   5.3075   25.756   5.0831 -0.8524609 7.348956 
1 1 1   34   18   13 o   13.450   3.9397   1.4295   1.1548   1.9323   3.0013   1.1151   1.8770   14.793   6.1498   12.107   4.9259 2.686058 7.879361 
1 1 1   34   18   14 o   17.047   4.1789   3.6854   1.2312   3.7263   2.3470   3.6403   2.5897   17.150   5.7756   16.945   6.0410 0.2052860 8.357715 
1 1 1   34   18   15 o   15.725   4.2745   2.7225   1.3867   1.5299   2.9000   3.8154   2.6573   14.103   5.9632   17.348   6.1259 -3.244874 8.549013 
1 1 1   34   18   16 o   33.378   3.1355   12.970   1.4329   11.305   3.1181   14.386   2.6511   30.677   5.0820   36.079   3.6741 -5.401695 6.271033 
1 1 1   34   18   17 o   23.797   4.1499   7.4726   1.4007   8.5770   2.7709   6.3437   2.8324   26.041   5.4916   21.553   6.2233 4.488024 8.299834 
1 1 1   34   18   18 o   26.187   5.4963   10.064   1.9344   16.945   5.8982   6.7062   2.8785   30.475   9.0377   21.899   6.2577 8.576118 10.99268 
1 1 1   34   19    0 o   33.215   2.7015   11.404   1.2143   17.461   2.9061   7.0564   2.0859   40.728   3.5677   25.703   4.0577 15.02519 5.403089 
1 1 1   34   19    1 o   10.450   3.3513  -1.6706   1.1578  -4.0274   2.3900   0.5437   2.2456   8.5653   4.1879   12.335   5.2332 -3.770004 6.702602 
1 1 1   34   19    2 o   43.650   2.4343   20.197   1.4713   18.152   3.1857   21.952   2.7341   41.309   3.8559   45.990   2.9725 -4.681210 4.868605 
1 1 1   34   19    3 o   34.606   2.8629   12.985   1.3352   11.766   3.1027   13.907   2.3439   32.733   4.7395   36.479   3.2128 -3.745956 5.725791 
1 1 1   34   19    4 o   16.976   3.9930   3.1374   1.1709   1.6650   2.2364   4.7555   2.4576   13.955   5.4850   19.997   5.8045 -6.041180 7.986038 
1 1 1   34   19    5 o   20.356   4.2809   4.9874   1.3132   5.5450   2.8662   4.5158   2.4238   21.260   6.2992   19.451   5.7987 1.808365 8.561788 
1 1 1   34   19    6 o   26.480   3.5412   8.0300   1.2759   7.9780   2.4730   8.0855   2.6358   26.489   4.8484   26.471   5.1627 0.1746368E-01 7.082444 
1 1 1   34   19    7 o   43.503   2.5609   20.061   1.5673   20.782   3.3608   19.430   2.9368   44.098   3.8106   42.907   3.4223 1.190674 5.121768 
1 1 1   34   19    8 o   47.751   2.2674   24.007   1.5167   23.132   3.2410   24.776   2.8508   46.739   3.4671   48.764   2.9230 -2.025879 4.534874 
1 1 1   34   19    9 o   15.141   4.2276   2.0614   1.3746   0.9308   2.8201   3.1365   2.6819   13.638   5.8276   16.645   6.1262 -3.007270 8.455211 
1 1 1   34   19   10 o   31.866   2.8873   11.093   1.2928   13.117   2.7587   9.3082   2.4330   34.663   3.9793   29.070   4.1848 5.592701 5.774696 
1 1 1   34   19   11 o   18.466   4.1457   3.9135   1.3065   7.0226   2.9614   1.4592   2.3378   23.463   6.2120   13.469   5.4916 9.994123 8.291353 
1 1 1   34   19   12 o   45.428   2.6354   22.597   1.6649   20.589   3.5604   24.361   3.1273   43.099   4.1305   47.757   3.2741 -4.658428 5.270808 
1 1 1   34   19   13 o   18.464   4.0429   4.3171   1.1758   3.3208   2.2241   5.4344   2.4945   16.392   5.6220   20.537   5.8117 -4.145832 8.085895 
1 1 1   34   19   14 o   12.969   3.8102   1.2617   1.0806   2.0367   2.7986   0.7741   1.7603   14.644   5.9959   11.294   4.7033 3.350073 7.620470 
1 1 1   34   19   15 f   43.900   2.3143   20.902   1.4239   23.108   2.7832   18.592   2.9153   46.551   2.9894   41.249   3.5338 5.302353 4.628646 
1 1 1   34   19   16 o   37.013   2.9969   15.682   1.5510   14.942   3.3024   16.337   2.9245   35.756   4.6179   38.269   3.8210 -2.512749 5.993792 
1 1 1   34   19   17 o   24.923   4.7764   9.5221   2.0375   5.3176   5.6340   11.904   3.1918   18.524   8.0805   31.321   5.0954 -12.79629 9.552846 
1 1 1   34   20    0 o   15.098   3.9937   2.1402   1.1849   1.1182   2.6819   2.9491   2.1228   13.905   5.7991   16.291   5.4928 -2.385282 7.987480 
1 1 1   34   20    1 o   22.755   3.9983   6.0601   1.2967   7.9903   2.7924   4.3868   2.4207   26.220   5.5007   19.290   5.8041 6.930565 7.996581 
1 1 1   34   20    2 o   20.127   4.0933   4.7173   1.2176   6.1563   2.7863   3.6004   2.1627   22.612   6.0433   17.641   5.5225 4.970785 8.186548 
1 1 1   34   20    3 o   21.622   3.6995   5.4770   1.1297   6.4481   2.2026   4.4544   2.3194   23.842   4.7878   19.402   5.6412 4.440636 7.399004 
1 1 1   34   20    4 o   21.095   4.0815   5.3794   1.2759   4.3315   2.7617   6.2792   2.3716   18.975   6.2652   23.215   5.2329 -4.240095 8.163043 
1 1 1   34   20    5 o   18.737   3.9408   4.0659   1.0884   4.9705   2.6327   3.4283   1.8555   20.244   6.0451   17.230   5.0571 3.013617 7.881516 
1 1 1   34   20    6 o   54.102   2.2724   30.705   1.7377   31.125   3.4314   30.275   3.5205   54.529   3.1464   53.675   3.2795 0.8540802 4.544791 
1 1 1   34   20    7 o   24.424   3.8308   7.0364   1.2944   5.7661   2.5436   8.3528   2.6358   21.901   5.7382   26.947   5.0766 -5.045912 7.661531 
1 1 1   34   20    8 o   17.332   3.5955   3.4280   1.0789   0.8909   2.6726   5.1456   1.8094   13.361   5.6901   21.303   4.3969 -7.941836 7.190938 
1 1 1   34   20    9 f   23.045   3.8290   6.3872   1.2316   5.2900   2.3716   7.5725   2.5620   20.816   5.5810   25.275   5.2440 -4.459066 7.658097 
1 1 1   34   20   10 o   14.275   4.1905   0.6360   1.5780   3.2840   2.7556  -2.9123   3.6925   16.742   6.2017   11.808   5.6374 4.933059 8.380975 
1 1 1   34   20   11 o   12.654   3.6569  -0.1286   1.1019  -2.7034   1.8125   3.8646   2.8109   7.6651   3.7263   17.644   6.2933 -9.978458 7.313778 
1 1 1   34   20   12 f   43.369   2.4101   20.361   1.4635   19.526   3.1212   21.098   2.7556   42.249   3.6938   44.488   3.0970 -2.239494 4.820288 
1 1 1   34   20   13 o   18.916   3.7355   4.4563   1.0428   4.0458   2.2610   4.8077   1.9354   17.873   5.6554   19.959   4.8819 -2.086115 7.471073 
1 1 1   34   20   14 o   20.905   4.3876   5.8261   1.4451   4.4237   3.0966   7.0533   2.7095   18.266   6.5964   23.544   5.7873 -5.277706 8.775273 
1 1 1   34   20   15 o   26.089   3.7851   8.6156   1.3218   7.1885   3.0843   9.6860   2.3132   22.789   6.4667   29.389   3.9355 -6.600264 7.570117 
1 1 1   34   20   16 o   35.109   2.9421   14.104   1.4427   15.977   2.8385   12.168   2.9338   37.900   3.7447   32.319   4.5388 5.581608 5.884201 
1 1 1   34   20   17 o   17.793   5.0852   4.6086   1.9818   4.1810   5.1241   4.8783   3.2317   17.324   7.6300   18.262   6.7246 -0.9389725 10.17039 
1 1 1   34   21    0 o   25.759   3.7360   7.4837   1.2779   8.2053   3.1764   6.9980   2.1381   26.058   6.1804   25.459   4.1991 0.5986557 7.471957 
1 1 1   34   21    1 f   28.716   3.1383   9.1341   1.2199   6.9888   2.3654   11.419   2.5190   24.745   4.9546   32.687   3.8532 -7.942497 6.276565 
1 1 1   34   21    2 o   14.269   4.3262   0.8658   1.5735   1.4961   3.0290   0.1843   3.2747   14.801   6.1672   13.736   6.0686 1.065014 8.652348 
1 1 1   34   21    3 o   30.783   2.8815   10.288   1.2419   9.0962   2.5467   11.422   2.4238   28.834   4.4161   32.731   3.7026 -3.896929 5.762911 
1 1 1   34   21    4 o   16.347   4.1072   2.8523   1.2412   1.6527   2.8539   3.7755   2.1965   14.757   6.0507   17.936   5.5556 -3.179139 8.214340 
1 1 1   34   21    5 o   12.058   3.7050   0.1726   1.1862   0.6390   2.3316  -0.3103   2.4146   12.546   5.3279   11.570   5.1500 0.9759665 7.410071 
1 1 1   34   21    6 f   34.034   2.7730   12.229   1.3110   15.228   3.0689   9.9932   2.2886   37.499   4.0921   30.569   3.7434 6.929811 5.546002 
1 1 1   34   21    7 o   32.984   2.7924   11.797   1.2894   11.649   2.7832   11.925   2.4023   32.574   4.2722   33.394   3.5969 -0.8206139 5.584761 
1 1 1   34   21    8 o   60.062   2.0805   37.863   1.7284   37.841   3.9168   37.881   3.0935   59.701   3.2803   60.423   2.5599 -0.7218361 4.160960 
1 1 1   34   21    9 o   26.181   2.8957   7.6321   1.0411   8.2975   2.0459   6.9427   2.1197   27.701   3.6929   24.661   4.4614 3.040504 5.791465 
1 1 1   34   21   10 o   17.346   4.0351   3.3783   1.1970   6.0549   2.7924   1.3701   2.0951   21.747   6.1474   12.946   5.2286 8.801215 8.070251 
1 1 1   34   21   11 o   17.265   4.0234   3.4622   1.2263   1.3732   2.2886   5.8737   2.6419   13.143   5.4086   21.388   5.9581 -8.244509 8.046823 
1 1 1   34   21   12 o   22.190   4.2674   6.5540   1.4257   4.9582   3.0843   7.9258   2.6511   19.065   6.6125   25.316   5.3960 -6.251196 8.534760 
1 1 1   34   21   13 o   29.340   3.0929   9.2949   1.2256   13.028   3.1887   6.9642   1.9907   33.605   4.7444   25.076   3.9693 8.529411 6.185831 
1 1 1   34   21   14 o   37.329   2.6256   15.396   1.3850   15.879   2.8570   14.942   2.6880   37.837   3.7754   36.822   3.6500 1.014702 5.251268 
1 1 1   34   21   15 o   49.775   2.3205   26.802   1.6244   28.493   3.5113   25.347   3.0228   51.037   3.4399   48.513   3.1155 2.524158 4.641083 
1 1 1   34   21   16 o   22.053   3.8030   4.2413   2.0567  -8.5125   4.7862   13.852   3.6065   10.717   5.3555   33.388   5.4009 -22.67171 7.605956 
1 1 1   34   22    0 o   31.134   3.1702   10.678   1.3760   9.9164   2.9399   11.348   2.5866   29.796   4.9334   32.472   3.9829 -2.675684 6.340442 
1 1 1   34   22    1 o   50.447   2.3710   26.892   1.6769   27.845   3.1672   25.820   3.5635   51.609   3.0685   49.284   3.6153 2.325203 4.741902 
1 1 1   34   22    2 o   15.174   4.0322   2.1848   1.2229   0.9892   2.7494   3.1427   2.2026   13.739   5.8076   16.608   5.5952 -2.869741 8.064380 
1 1 1   34   22    3 o   42.994   2.2033   19.384   1.3339   17.685   2.6972   21.046   2.6388   41.019   3.2878   44.970   2.9340 -3.951183 4.406568 
1 1 1   34   22    4 o   40.373   2.6236   17.286   1.4883   18.890   3.2532   15.934   2.7433   41.975   3.8752   38.770   3.5379 3.205364 5.247285 
1 1 1   34   22    5 o   19.921   3.9546   4.7237   1.1829   3.4283   2.2548   6.1532   2.4883   17.128   5.6611   22.713   5.5233 -5.584717 7.909147 
1 1 1   34   22    6 o   66.009   1.9878   45.005   1.8344   50.955   4.1411   40.274   3.2932   69.729   2.9694   62.288   2.6435 7.441101 3.975600 
1 1 1   34   22    7 o   18.894   3.9696   4.3553   1.1370   4.3991   2.3163   4.3131   2.2333   18.958   5.6721   18.831   5.5550 0.1271400 7.939185 
1 1 1   34   22    8 o   11.606   3.9330  -3.2888   1.6987  -5.4897   2.8877  -0.1444   4.1257   8.8616   4.3852   14.350   6.5303 -5.488869 7.866060 
1 1 1   34   22    9 f   60.516   2.1048   38.553   1.7986   41.364   3.7540   35.967   3.4529   62.608   2.9980   58.424   2.9551 4.183891 4.209577 
1 1 1   34   22   10 o   29.428   3.2139   10.033   1.2659   7.8797   2.5866   12.098   2.4791   25.563   5.2398   33.294   3.7231 -7.731087 6.427790 
1 1 1   34   22   11 o   20.078   4.2120   5.3038   1.3170   4.2885   2.8416   6.1809   2.4545   18.021   6.3377   22.135   5.5497 -4.114443 8.424094 
1 1 1   34   22   12 o   23.688   3.3726   6.8108   1.0695   5.0012   2.4392   8.2237   1.9046   19.800   5.7941   27.575   3.4535 -7.775488 6.745233 
1 1 1   34   22   13 o   25.866   4.0175   8.7737   1.4561   6.0611   3.3116   10.903   2.5989   20.663   6.8606   31.069   4.1825 -10.40650 8.034964 
1 1 1   34   22   14 o   9.9367   3.3302  -1.5070   1.1082  -2.3808   1.7971  -0.1014   2.8907   7.7489   3.7511   12.124   5.5037 -4.375564 6.660402 
1 1 1   34   22   15 o   29.272   4.7761   13.165   2.0352   8.1838   5.5511   16.048   3.2133   21.184   8.5294   37.360   4.3005 -16.17635 9.552235 
1 1 1   34   22   16 o   24.625   4.5731   9.3974   1.8763   5.1855   5.5941   11.523   2.8232   18.023   7.9511   31.227   4.5204 -13.20390 9.146275 
1 1 1   34   23    0 o   38.242   2.8126   15.838   1.4439   14.927   3.4345   16.500   2.4914   36.781   4.6689   39.703   3.1375 -2.922924 5.625165 
1 1 1   34   23    1 o   37.493   2.4897   14.875   1.3168   13.342   2.5590   16.500   2.7126   35.451   3.6092   39.535   3.4306 -4.083851 4.979499 
1 1 1   34   23    2 o   13.200   3.9240   0.8549   1.2506   0.1567   2.7894   1.4223   2.2671   12.843   5.6431   13.557   5.4541 -0.7143517 7.848025 
1 1 1   34   23    3 o   50.910   2.2263   27.574   1.5660   22.198   3.2317   32.628   3.0382   45.715   3.5347   56.106   2.7076 -10.39132 4.452528 
1 1 1   34   23    4 f   14.981   4.3430   1.3335   1.5851   3.2440   2.8570  -1.0476   3.5604   16.952   6.3078   13.010   5.9715 3.942103 8.685980 
1 1 1   34   23    5 o   34.390   2.6641   12.648   1.2810   15.787   2.8293   10.052   2.3409   38.304   3.6933   30.476   3.8404 7.827230 5.328155 
1 1 1   34   23    6 o   18.247   4.3710   3.9837   1.2924   5.5265   3.2256   2.9522   2.1565   20.539   6.7709   15.956   5.5297 4.583195 8.742026 
1 1 1   34   23    7 f   13.556   3.8764   1.3346   1.1958   0.0246   2.8539   2.2794   2.0582   12.567   5.5962   14.546   5.3655 -1.978926 7.752789 
1 1 1   34   23    8 o   50.005   2.2386   26.699   1.5671   23.624   3.2225   29.611   3.0505   46.929   3.4334   53.082   2.8734 -6.153027 4.477148 
1 1 1   34   23    9 o   51.200   2.4253   27.838   1.7165   31.881   4.0489   24.862   2.9798   54.025   3.7473   48.376   3.0799 5.648884 4.850526 
1 1 1   34   23   10 o   14.942   4.1315   2.3299   1.2989   1.1950   2.5467   3.5113   2.6511   13.156   5.5767   16.728   6.0974 -3.572196 8.262983 
1 1 1   34   23   11 o   12.444   3.9990  -1.7214   1.7042   1.7633   3.1580  -5.8061   3.7018   14.661   6.2123   10.226   5.0374 4.435088 7.997949 
1 1 1   34   23   12 o   12.261   3.8493   0.2597   1.3341   0.2611   2.5344   0.2580   2.8170   12.027   5.3229   12.494   5.5621 -0.4672918 7.698677 
1 1 1   34   23   13 o   23.578   4.1873   7.3099   1.3974   7.9135   2.8385   6.7246   2.7525   24.664   5.8378   22.492   6.0044 2.171776 8.374517 
1 1 1   34   23   14 f   39.615   2.9259   17.726   1.5779   18.601   3.7601   17.093   2.7187   39.716   4.7338   39.515   3.4401 0.2007065 5.851759 
1 1 1   34   23   15 o   27.665   5.4744   11.913   2.1191   14.186   5.8276   10.614   3.3300   27.178   9.1009   28.151   6.0870 -0.9733486 10.94888 
1 1 1   34   24    0 o   40.293   2.7394   17.380   1.5560   19.523   3.2901   15.458   2.9522   42.654   3.8567   37.932   3.8914 4.722046 5.478816 
1 1 1   34   24    1 o   34.154   2.8076   12.602   1.3503   12.457   2.8324   12.733   2.5805   33.825   4.1868   34.483   3.7417 -0.6574554 5.615142 
1 1 1   34   24    2 o   11.926   3.7390  -0.0715   1.2389  -0.4700   2.8416   0.2365   2.1965   12.197   5.5020   11.655   5.0645 0.5420837 7.478025 
1 1 1   34   24    3 o   10.932   3.4421  -0.3389   1.0875   0.3287   2.1780  -1.0045   2.1719   11.698   5.0626   10.165   4.6649 1.533346 6.884103 
1 1 1   34   24    4 o   45.458   2.4436   21.944   1.5212   23.055   3.5973   21.129   2.6358   46.045   3.9063   44.871   2.9371 1.174255 4.887268 
1 1 1   34   24    5 o   17.366   4.4175   3.6190   1.3766   3.5359   3.1549   3.6833   2.4422   17.317   6.5837   17.415   5.8916 -0.9792709E-01 8.834996 
1 1 1   34   24    6 o   13.164   3.7028   0.3270   1.2519  -3.1703   2.7371   3.2747   2.3071   9.7481   4.7014   16.579   5.7220 -6.830938 7.405680 
1 1 1   34   24    7 o   17.506   4.2086   3.4529   1.2591   6.2577   3.0751   1.5084   2.1320   21.793   6.5385   13.218   5.3009 8.575562 8.417294 
1 1 1   34   24    8 o   18.700   4.0300   4.4006   1.1827   5.1702   2.3071   3.5912   2.4269   20.372   5.5238   17.029   5.8695 3.342600 8.060013 
1 1 1   34   24    9 o   48.646   2.3150   25.417   1.5427   25.992   3.6096   24.988   2.6941   48.629   3.7114   48.664   2.7681 -0.3483200E-01 4.629993 
1 1 1   34   24   10 o   25.502   3.8595   7.9557   1.3486   10.279   2.9706   6.0242   2.4699   29.128   5.2947   21.877   5.6167 7.251667 7.718916 
1 1 1   34   24   11 o   25.662   4.0342   8.1155   1.3986   10.356   3.3239   6.4881   2.4146   28.429   6.0291   22.895   5.3618 5.534039 8.068400 
1 1 1   34   24   12 o   13.816   4.1140   1.5819   1.3821   0.9462   2.8047   2.1995   2.7249   13.081   5.7037   14.551   5.9301 -1.469347 8.227934 
1 1 1   34   24   13 o   11.871   3.7211   0.4488   1.1412   0.5560   1.7725   0.2550   3.2041   10.840   4.6258   12.902   5.8299 -2.061267 7.442115 
1 1 1   34   24   14 o   16.274   4.9403   3.1177   1.8738   4.2086   5.4344   2.5436   2.8600   17.578   7.7852   14.970   6.0841 2.607821 9.880510 
1 1 1   34   25    0 o   37.720   2.5343   14.920   1.2922   17.166   3.2379   13.428   2.1504   39.668   4.0813   35.772   3.0057 3.895454 5.068625 
1 1 1   34   25    1 o   26.643   3.1827   7.9960   1.1609   7.7322   2.4699   8.2299   2.1903   25.794   4.9649   27.492   3.9836 -1.697992 6.365472 
1 1 1   34   25    2 o   26.683   3.7225   8.2266   1.3684   11.093   3.1273   5.9965   2.4330   31.125   5.0238   22.242   5.4945 8.882565 7.444998 
1 1 1   34   25    3 o   37.119   2.7487   15.027   1.4184   14.681   3.1273   15.314   2.5958   36.392   4.2967   37.847   3.4294 -1.454517 5.497477 
1 1 1   34   25    4 o   23.096   4.1975   6.6237   1.3510   7.0687   3.1949   6.2976   2.3409   23.244   6.5771   22.947   5.2172 0.2964230 8.395045 
1 1 1   34   25    5 o   14.154   4.1012   1.5849   1.3294   0.7096   3.0505   2.2610   2.3562   13.572   5.9328   14.736   5.6641 -1.163844 8.202471 
1 1 1   34   25    6 o   21.934   3.9177   5.9417   1.2187   6.3652   2.4177   5.5112   2.4576   22.866   5.3719   21.003   5.7040 1.863665 7.835335 
1 1 1   34   25    7 o   17.929   4.5821   3.3272   1.8069   7.0717   3.3300  -1.1151   3.9506   22.688   6.8036   13.170   6.1396 9.518044 9.164233 
1 1 1   34   25    8 o   28.067   3.3692   9.2812   1.2855   8.5064   2.7218   9.9748   2.4361   26.295   5.3612   29.839   4.0821 -3.543344 6.738391 
1 1 1   34   25    9 o   39.023   2.8252   16.769   1.5383   18.487   3.4775   15.406   2.7587   40.502   4.2930   37.544   3.6739 2.958672 5.650404 
1 1 1   34   25   10 o   15.778   3.5950   2.6559   0.8816   5.2439   2.4238   1.1766   1.3855   20.245   5.7288   11.312   4.3447 8.932230 7.189950 
1 1 1   34   25   11 o   14.649   3.9704   2.3322   1.2021   3.2778   2.2211   1.2165   2.6204   16.141   5.6101   13.158   5.6198 2.982788 7.940731 
1 1 1   34   25   12 o   14.172   4.3205   1.2022   1.6563   2.8017   2.9092  -0.9124   3.8461   15.480   6.1987   12.864   6.0202 2.615850 8.641047 
1 1 1   34   25   13 o   13.909   4.5065   0.6082   1.7749   2.8539   4.9091  -0.6636   2.7802   16.440   7.3298   11.379   5.2448 5.061053 9.013034 
1 1 1   34   25   14 o   9.8440   3.4297  -5.2672   1.6803 -11.0623   4.8169  -2.1627   2.5805   9.9586   5.0325   9.7294   4.6610 0.2292538 6.859365 
1 1 1   34   26    0 o   26.787   3.1433   8.0676   1.1530   9.8027   2.4422   6.5157   2.1842   29.880   4.0867   23.693   4.7770 6.187597 6.286532 
1 1 1   34   26    1 o   42.907   2.3672   19.470   1.4088   21.178   3.2471   18.162   2.4883   44.289   3.6658   41.525   2.9961 2.763454 4.734457 
1 1 1   34   26    2 o   11.295   3.8071  -2.7377   1.6581  -1.7418   2.8477  -4.1257   3.9690   10.985   5.1479   11.605   5.6102 -0.6200686 7.614126 
1 1 1   34   26    3 o   15.866   4.0119   2.8554   1.1693   2.0029   2.6081   3.5482   2.1197   14.599   5.8596   17.134   5.4814 -2.534735 8.023726 
1 1 1   34   26    4 o   38.833   2.5964   15.967   1.3681   18.948   3.4222   13.981   2.2794   41.375   4.1356   36.290   3.1406 5.085896 5.192896 
1 1 1   34   26    5 o   26.918   3.6353   8.7482   1.2872   7.5049   3.0106   9.6768   2.2487   24.087   6.2111   29.749   3.7795 -5.662333 7.270653 
1 1 1   34   26    6 o   16.709   3.9961   3.4472   1.1422   2.7402   2.3654   4.1073   2.2088   15.360   5.7347   18.057   5.5667 -2.697414 7.992193 
1 1 1   34   26    7 o   13.398   4.0382   1.1056   1.3746   0.1720   2.8877   1.9538   2.6235   12.523   5.6015   14.272   5.8181 -1.749319 8.076334 
1 1 1   34   26    8 o   34.318   2.9855   13.190   1.4331   13.480   3.1365   12.945   2.6388   34.350   4.5655   34.287   3.8482 0.6340408E-01 5.970970 
1 1 1   34   26    9 o   14.730   3.9912   2.0411   1.2846  -0.0430   2.8938   3.7048   2.3101   12.329   5.5574   17.131   5.7301 -4.801721 7.982396 
1 1 1   34   26   10 o   12.643   4.1513  -0.6080   1.7165  -0.3779   2.8539  -0.9554   4.3069   11.837   5.3986   13.449   6.3077 -1.611484 8.302549 
1 1 1   34   26   11 o   10.328   3.2810  -0.5790   0.9983  -1.9476   1.7725   1.1858   2.2856   8.0210   3.8475   12.635   5.3158 -4.613983 6.562071 
1 1 1   34   26   12 o   20.078   4.6532   5.6864   1.7767   2.2426   5.2408   7.4527   2.6880   16.194   7.3667   23.961   5.6869 -7.767553 9.306420 
1 1 1   34   26   13 o   19.138   4.6376   5.1344   1.8351   1.0752   4.9613   7.5172   2.9123   14.965   6.9390   23.312   6.1548 -8.347270 9.275276 
1 1 1   34   27    0 o   14.005   3.9495   1.7096   1.2038   0.8755   2.5743   2.4422   2.2610   13.023   5.5664   14.987   5.6045 -1.964634 7.899054 
1 1 1   34   27    1 o   12.537   3.6460   0.1573   1.2042  -2.7279   2.5805   2.6819   2.2579   9.6697   4.6392   15.403   5.6258 -5.733833 7.291949 
1 1 1   34   27    2 o   11.747   3.7875  -0.6575   1.3959  -0.7526   2.9368  -0.5714   2.6604   11.931   5.4538   11.563   5.2571 0.3674088 7.575049 
1 1 1   34   27    3 o   27.341   3.5926   9.0758   1.2255   7.6093   3.1273   10.021   2.0152   24.093   6.3858   30.590   3.2939 -6.497231 7.185296 
1 1 1   34   27    4 o   12.063   4.0406  -2.1703   1.7920  -3.5236   3.2287  -0.4823   4.0274   10.441   5.0499   13.684   6.3092 -3.242121 8.081284 
1 1 1   34   27    5 o   17.194   3.9591   3.6413   1.2038   1.8831   2.8938   4.8937   2.0613   14.448   6.0246   19.939   5.1382 -5.490425 7.918169 
1 1 1   34   27    6 o   10.801   3.3218  -0.6809   1.0654  -3.1918   2.2088   1.6589   2.0582   8.3779   4.0824   13.223   5.2414 -4.845509 6.643655 
1 1 1   34   27    7 o   18.527   4.2972   4.2657   1.2924   6.3283   3.0505   2.7494   2.2426   21.689   6.5134   15.366   5.6072 6.322240 8.594444 
1 1 1   34   27    8 o   11.818   3.7615  -0.4216   1.3453   1.2657   2.8477  -1.9323   2.5498   13.609   5.8369   10.027   4.7463 3.581735 7.523064 
1 1 1   34   27    9 o   14.580   4.2402   1.8800   1.4287   3.9721   3.2010   0.1935   2.5805   17.243   6.6094   11.916   5.3136 5.326191 8.480446 
1 1 1   34   27   10 o   18.567   4.5576   4.6661   1.4231   6.1286   3.4222   3.6250   2.4361   20.413   6.9742   16.721   5.8693 3.691658 9.115273 
1 1 1   34   27   11 o   15.761   5.0599   2.2085   1.9572   5.4927   6.5771   0.8172   2.7863   18.681   8.4017   12.840   5.6410 5.840834 10.11976 
1 1 1   34   27   12 f   17.321   4.8285   3.8324   1.7691   1.7080   6.7123   4.5926   2.4023   16.258   7.6981   18.383   5.8307 -2.125217 9.657065 
1 1 1   34   28    0 o   15.715   4.0244   2.8854   1.1552   2.6481   2.3654   3.1119   2.2579   15.314   5.7313   16.117   5.6512 -0.8030176 8.048825 
1 1 1   34   28    1 o   12.796   3.8217   1.0398   1.1550   0.6881   2.9061   1.2718   1.9169   13.181   5.7760   12.412   5.0061 0.7690735 7.643477 
1 1 1   34   28    2 o   22.131   3.6537   6.3531   1.2733   2.4484   2.9952   9.2406   2.2149   15.316   6.2257   28.945   3.8261 -13.62873 7.307364 
1 1 1   34   28    3 o   22.680   3.7689   6.4433   1.3333   2.8877   2.6081   10.162   2.7279   15.663   5.9769   29.697   4.5929 -14.03430 7.537798 
1 1 1   34   28    4 o   27.059   3.4823   8.3337   1.2669   11.833   3.1764   6.0119   2.1074   31.697   5.0106   22.421   4.8373 9.275871 6.964588 
1 1 1   34   28    5 o   30.820   3.3583   10.843   1.3918   15.182   3.2041   7.5110   2.4607   36.646   4.3717   24.994   5.0990 11.65170 6.716517 
1 1 1   34   28    6 o   27.410   4.0912   9.0795   1.4449   11.038   3.9107   7.9319   2.2917   28.341   6.9443   26.478   4.3275 1.862471 8.182368 
1 1 1   34   28    7 o   10.796   3.4342  -1.0986   1.2122  -4.0888   2.9061   1.0414   2.0797   9.4154   4.6069   12.176   5.0942 -2.760657 6.868308 
1 1 1   34   28    8 o   13.111   4.0718   0.3629   1.5238   1.9538   2.4699  -2.1995   3.9782   13.957   5.6605   12.266   5.8547 1.690916 8.143644 
1 1 1   34   28    9 o   10.968   3.6081  -1.1364   1.3674  -0.6021   2.8170  -1.6404   2.6573   11.545   5.3041   10.391   4.8928 1.153399 7.216130 
1 1 1   34   28   10 o   17.236   5.1014   3.6780   1.6541   7.9012   5.8245   2.0029   2.3101   20.655   8.5758   13.817   5.5275 6.838674 10.20280 
1 1 1   34   28   11 o   15.169   4.6139   1.9603   1.8324  -0.7956   5.7293   3.2563   2.6941   14.530   6.9570   15.808   6.0624 -1.278310 9.227798 
1 1 1   34   29    0 o   23.203   4.2349   6.9073   1.3512   7.6216   3.3853   6.4328   2.2487   23.365   6.8224   23.041   5.0193 0.3236771 8.469857 
1 1 1   34   29    1 o   26.144   3.8982   8.6747   1.3529   7.0625   3.3024   9.7935   2.2917   22.532   6.7790   29.757   3.8508 -7.224627 7.796386 
1 1 1   34   29    2 f   48.293   2.3971   24.900   1.5934   27.550   3.7724   22.963   2.7587   50.070   3.7671   46.516   2.9653 3.554176 4.794198 
1 1 1   34   29    3 o   14.918   4.2093   2.2755   1.2885   2.4177   3.2932   2.1842   2.1166   15.589   6.4589   14.246   5.3995 1.342731 8.418516 
1 1 1   34   29    4 f   18.415   4.2046   4.1085   1.2121   6.6109   3.0843   2.4883   1.9968   22.111   6.5298   14.718   5.2988 7.393118 8.409259 
1 1 1   34   29    5 o   13.708   3.9368   1.7688   1.1851   1.9968   2.6081   1.5790   2.1719   14.259   5.8049   13.156   5.3195 1.102491 7.873598 
1 1 1   34   29    6 o   15.233   4.1170   2.5935   1.2969   1.2841   3.0874   3.5420   2.2364   13.803   6.0012   16.663   5.6379 -2.859753 8.234077 
1 1 1   34   29    7 o   19.653   3.9518   5.0995   1.3261   2.1627   3.1242   7.2653   2.3040   14.805   6.2212   24.502   4.8746 -9.697474 7.903520 
1 1 1   34   29    8 o   19.085   4.0276   4.7637   1.1762   5.5695   2.4269   4.0059   2.2825   20.640   5.6962   17.530   5.6957 3.109829 8.055278 
1 1 1   34   29    9 o   19.636   4.6758   5.5051   1.5943   4.3837   4.7401   6.0733   2.4023   17.620   7.5430   21.652   5.5277 -4.032732 9.351582 
1 1 1   34   29   10 o   14.007   4.0751  -0.2006   1.7084  -8.2268   4.9306   4.0550   2.6143   10.875   5.4347   17.140   6.0737 -6.264829 8.150206 
1 1 1   34   30    0 o   14.885   4.0860   2.2905   1.1788   1.8708   3.4038   2.5129   1.8033   15.053   6.4164   14.716   5.0607 0.3373489 8.172014 
1 1 1   34   30    1 o   12.099   3.8588  -0.2668   1.4125   0.5130   2.6880  -1.1305   2.9768   12.622   5.5428   11.575   5.3702 1.046416 7.717680 
1 1 1   34   30    2 o   13.899   4.0816   1.4032   1.3840   2.7064   2.5682  -0.1198   3.0013   15.363   5.9117   12.435   5.6294 2.928548 8.163284 
1 1 1   34   30    3 o   15.709   4.3845   2.6665   1.3281   5.0043   3.6096   1.3056   2.1012   18.794   7.0707   12.623   5.1865 6.170507 8.768978 
1 1 1   34   30    4 o   13.290   3.9342   1.4332   1.1922   2.3101   2.9061   0.8233   2.0214   14.853   6.1006   11.727   4.9695 3.126537 7.868485 
1 1 1   34   30    5 o   20.823   3.9772   5.6037   1.2077   6.7246   2.5344   4.5834   2.3071   22.900   5.5776   18.747   5.6713 4.152416 7.954449 
1 1 1   34   30    6 o   18.102   4.2721   4.2291   1.2142   5.7047   3.1672   3.3116   1.9692   19.956   6.7094   16.248   5.2903 3.707359 8.544178 
1 1 1   34   30    7 o   12.790   4.2543  -0.3097   1.5244  -2.6696   6.2884   0.4454   2.0122   14.440   6.9949   11.141   4.8443 3.298846 8.508574 
1 1 1   34   30    8 o   14.318   4.7514   0.6331   1.7723   5.4497   6.1409  -1.3210   2.4914   18.410   8.2034   10.227   4.7966 8.183620 9.502834 
1 1 1   34   30    9 f   16.813   4.5964   3.6227   1.6196   1.6036   5.4528   4.4759   2.3040   15.462   7.2100   18.164   5.7029 -2.701182 9.192782 
1 1 1   34   31    0 o   14.247   4.0620   1.8260   1.1469   4.1871   3.2287   0.5253   1.7787   17.647   6.6745   10.847   4.6313 6.799903 8.123905 
1 1 1   34   31    1 o   12.457   4.0196  -0.2385   1.5423   0.4792   2.5313  -1.3578   3.9475   12.165   5.3599   12.750   5.9917 -0.5852880 8.039209 
1 1 1   34   31    2 o   15.266   4.2943   2.6637   1.3588   2.8385   3.2870   2.5405   2.3163   15.751   6.4818   14.780   5.6348 0.9706621 8.588635 
1 1 1   34   31    3 f   13.267   3.8838   1.4292   1.1612   0.5652   3.2717   1.9046   1.8002   13.283   5.9514   13.250   4.9917 0.3325748E-01 7.767643 
1 1 1   34   31    4 o   11.350   3.4409   0.2843   1.0487  -1.2349   2.2764   1.5821   1.9446   9.9071   4.6346   12.793   5.0871 -2.885888 6.881737 
1 1 1   34   31    5 o   17.654   4.3235   4.1186   1.2918   4.0305   3.4345   4.1718   2.0705   17.238   6.7901   18.071   5.3538 -0.8334732 8.646933 
1 1 1   34   31    6 o   17.912   4.4832   3.9802   1.6398   0.0737   5.5787   5.6064   2.3224   15.034   7.0818   20.791   5.4996 -5.756848 8.966493 
1 1 1   34   31    7 o   13.868   4.5672   0.5386   1.8957   0.4669   6.0457   0.5714   2.7617   15.335   7.2822   12.401   5.5144 2.933492 9.134491 
1 1 1   34   32    0 o   20.153   4.0401   5.0328   1.1014   6.7891   3.1642   4.0950   1.6896   21.883   6.6461   18.423   4.5957 3.459402 8.080270 
1 1 1   34   32    1 o   27.153   2.9573   8.5560   1.0758   6.9949   2.2395   9.9994   2.0705   24.063   4.8234   30.244   3.4231 -6.180275 5.914658 
1 1 1   34   32    2 o   14.953   4.2431   2.4745   1.2918   3.3853   3.3454   1.9016   2.1043   16.406   6.6149   13.500   5.3159 2.905219 8.486220 
1 1 1   34   32    3 o   18.109   4.5305   4.3419   1.5112   2.7740   4.7708   5.0688   2.2118   16.354   7.2623   19.863   5.4188 -3.508703 9.061092 
1 1 1   34   32    4 o   13.719   4.2314   1.0605   1.4173  -1.3978   5.3176   1.9538   1.9323   14.073   6.7295   13.365   5.1316 0.7078362 8.462835 
1 1 1   34   32    5 o   13.490   4.0750   0.7102   1.4370  -3.7202   5.1456   2.4269   1.9937   12.741   6.2126   14.239   5.2751 -1.497672 8.150017 
1 1 1   34   33    0 f   10.770   3.9467   0.0000   0.0000  ?   ?    1.1735   1.1121  ?   ?    10.770   3.9467      ?      ? 
1 1 1   34   33    1 o   11.894   3.9278  -0.3213   1.3514   0.1536   4.2363  -0.5437   1.9845   13.923   6.4390   9.8660   4.5002 4.056767 7.855685 
1 1 1   34   33    2 o   16.701   4.2375   3.4229   1.3737   1.1305   4.4636   4.4421   1.9845   14.733   6.7303   18.668   5.1505 -3.935201 8.474956 
1 1 1   34   33    3 o   14.634   4.2490   1.7935   1.5349  -1.4285   4.6356   3.3884   2.2948   13.218   6.3118   16.051   5.6902 -2.832757 8.498043 
1 1 1   34   34    0 o   17.236   3.8810   0.0000   0.0000  ?   ?    3.4806   1.3056  ?   ?    17.236   3.8810      ?      ? 
1 1 1   35    0    0 f   5.7823   4.0880  -1.7203   1.7756  -1.7203   1.7756  -1.7203   1.7756   5.7823   4.0880   5.7823   4.0880 0.000000 0.000000 
1 1 1   35    0    1 o   19.966   6.7364   5.3699   2.3992   5.3699   2.3992   5.3699   2.3992   19.966   6.7364   19.966   6.7364 0.000000 0.000000 
1 1 1   35    0    2 o   40.556   3.5869   17.160   2.8662   17.160   2.8662   17.160   2.8662   40.556   3.5869   40.556   3.5869 0.000000 0.000000 
1 1 1   35    0    3 o   46.171   3.1434   21.952   2.8754   21.952   2.8754   21.952   2.8754   46.171   3.1434   46.171   3.1434 0.000000 0.000000 
1 1 1   35    0    4 o   41.071   3.1134   17.427   2.5283   17.427   2.5283   17.427   2.5283   41.071   3.1134   41.071   3.1134 0.000000 0.000000 
1 1 1   35    0    5 o   10.073   5.8118   1.4469   1.8524   1.4469   1.8524   1.4469   1.8524   10.073   5.8118   10.073   5.8118 0.000000 0.000000 
1 1 1   35    0    6 o   6.8909   4.7854  -1.3240   2.1535  -1.3240   2.1535  -1.3240   2.1535   6.8909   4.7854   6.8909   4.7854 0.000000 0.000000 
1 1 1   35    0    7 o   26.187   6.7513   8.5309   3.0505   8.5309   3.0505   8.5309   3.0505   26.187   6.7513   26.187   6.7513 0.000000 0.000000 
1 1 1   35    0    8 o   37.697   3.0374   14.749   2.2610   14.749   2.2610   14.749   2.2610   37.697   3.0374   37.697   3.0374 0.000000 0.000000 
1 1 1   35    0    9 o   46.678   3.0170   22.481   2.7924   22.481   2.7924   22.481   2.7924   46.678   3.0170   46.678   3.0170 0.000000 0.000000 
1 1 1   35    0   10 o   49.935   3.1132   25.768   3.0843   25.768   3.0843   25.768   3.0843   49.935   3.1132   49.935   3.1132 0.000000 0.000000 
1 1 1   35    0   11 o   53.125   2.6891   28.926   2.8416   28.926   2.8416   28.926   2.8416   53.125   2.6891   53.125   2.6891 0.000000 0.000000 
1 1 1   35    0   12 o   33.587   4.4982   12.389   2.9368   12.389   2.9368   12.389   2.9368   33.587   4.4982   33.587   4.4982 0.000000 0.000000 
1 1 1   35    0   13 o   25.487   5.3440   7.6646   2.3992   7.6646   2.3992   7.6646   2.3992   25.487   5.3440   25.487   5.3440 0.000000 0.000000 
1 1 1   35    0   14 o   32.913   3.9151   11.747   2.5160   11.747   2.5160   11.747   2.5160   32.913   3.9151   32.913   3.9151 0.000000 0.000000 
1 1 1   35    0   15 o   6.0619   4.3743  -3.0904   2.3747  -3.0904   2.3747  -3.0904   2.3747   6.0619   4.3743   6.0619   4.3743 0.000000 0.000000 
1 1 1   35    0   16 f   12.822   6.7469   2.8355   2.2702   2.8355   2.2702   2.8355   2.2702   12.822   6.7469   12.822   6.7469 0.000000 0.000000 
1 1 1   35    0   17 o   13.284   7.2929   3.1427   2.7433   3.1427   2.7433   3.1427   2.7433   13.284   7.2929   13.284   7.2929 0.000000 0.000000 
1 1 1   35    0   18 o   30.372   4.0446   9.9686   2.4361   9.9686   2.4361   9.9686   2.4361   30.372   4.0446   30.372   4.0446 0.000000 0.000000 
1 1 1   35    0   19 o   8.8761   5.5656   0.8909   1.9968   0.8909   1.9968   0.8909   1.9968   8.8761   5.5656   8.8761   5.5656 0.000000 0.000000 
1 1 1   35    0   20 o   20.699   7.6103   6.6171   2.9030   6.6171   2.9030   6.6171   2.9030   20.699   7.6103   20.699   7.6103 0.000000 0.000000 
1 1 1   35    1    0 o   43.171   2.4426   19.309   1.4905   19.974   3.0597   18.678   2.9061   43.881   3.4864   42.461   3.4221 1.419964 4.885246 
1 1 1   35    1    1 o   52.276   1.8276   27.928   1.3466   24.779   2.6419   31.202   2.7464   49.226   2.6835   55.327   2.4819 -6.101635 3.655279 
1 1 1   35    1    2 o   26.298   3.5761   7.6758   1.2929   9.7597   2.6327   5.6648   2.5405   30.337   4.3391   22.259   5.6856 8.077801 7.152162 
1 1 1   35    1    3 o   28.697   3.4028   8.9610   1.3486   8.8904   2.5897   9.0378   2.8140   28.876   4.4841   28.518   5.1195 0.3581181 6.805663 
1 1 1   35    1    4 o   48.558   2.1245   24.127   1.4235   25.691   3.3208   22.954   2.4914   49.757   3.3370   47.359   2.6303 2.398369 4.249040 
1 1 1   35    1    5 o   29.676   3.0144   9.2243   1.2451   7.1209   2.2180   11.916   2.8385   25.867   4.2873   33.484   4.2386 -7.617577 6.028833 
1 1 1   35    1    6 o   93.243   1.8279   89.203   2.4028   85.303   4.9428   92.891   4.6756   91.145   2.7115   95.340   2.4521 -4.194595 3.655805 
1 1 1   35    1    7 o   94.512   1.8716   91.593   2.4891   94.375   5.3268   89.152   4.6725   95.727   2.7823   93.298   2.5041 2.428680 3.743225 
1 1 1   35    1    8 o   57.582   1.8268   34.060   1.4869   33.565   2.9092   34.578   3.0413   57.177   2.5440   57.987   2.6224 -0.8098984 3.653625 
1 1 1   35    1    9 o   50.698   2.1198   26.732   1.5168   24.932   3.0413   28.524   3.0259   48.922   3.1083   52.473   2.8833 -3.551678 4.239682 
1 1 1   35    1   10 o   11.433   3.5270  -0.2773   1.1149  -1.6312   2.1965   1.1182   2.2641   9.7351   4.5536   13.131   5.3875 -3.396255 7.054095 
1 1 1   35    1   11 o   17.050   3.8949   3.2364   1.1349   1.6712   2.2395   4.8445   2.3009   13.907   5.4815   20.194   5.5347 -6.286921 7.789741 
1 1 1   35    1   12 o   48.934   2.2452   25.013   1.5450   26.441   3.3393   23.783   2.8754   50.117   3.3315   47.752   3.0108 2.365543 4.490368 
1 1 1   35    1   13 o   41.373   2.3094   18.054   1.3490   19.071   2.8232   17.123   2.5835   42.446   3.3256   40.300   3.2054 2.146709 4.618891 
1 1 1   35    1   14 o   22.170   4.2293   6.1585   1.3593   5.7661   2.7341   6.5464   2.7034   21.370   6.0963   22.970   5.8637 -1.600046 8.458594 
1 1 1   35    1   15 o   14.218   3.8601   1.3119   1.2747   3.3823   2.0859  -1.9415   3.2778   16.779   5.4445   11.657   5.4735 5.122702 7.720233 
1 1 1   35    1   16 o   24.232   3.5916   7.0236   1.2250   9.9471   2.6358   4.4851   2.2886   29.601   4.4522   18.863   5.6370 10.73764 7.183167 
1 1 1   35    1   17 o   19.620   4.3988   5.0737   1.4051   3.9137   2.8570   6.1962   2.7648   17.481   6.3338   21.760   6.1059 -4.278566 8.797670 
1 1 1   35    1   18 o   41.560   2.0539   18.225   1.1928   16.865   2.1504   19.919   2.6788   40.008   2.6874   43.112   3.1068 -3.103645 4.107847 
1 1 1   35    1   19 o   21.296   3.9441   6.0351   1.3253   3.2317   2.8477   8.4756   2.4791   16.075   6.2169   26.518   4.8552 -10.44328 7.888154 
1 1 1   35    1   20 o   13.072   4.0119   1.1043   1.3792   1.3824   2.5743   0.7834   2.9706   13.162   5.5943   12.982   5.7519 0.1802702 8.023800 
1 1 1   35    2    0 o   26.381   3.4989   7.8107   1.2325   9.3143   2.2610   6.0088   2.7095   29.866   3.7852   22.895   5.8857 6.971767 6.997783 
1 1 1   35    2    1 o   30.911   2.7344   10.041   1.1873   8.7460   2.3716   11.339   2.3777   28.815   4.1151   33.006   3.6020 -4.190271 5.468882 
1 1 1   35    2    2 o   37.986   2.4985   14.907   1.3333   13.305   2.4484   16.822   2.9276   35.808   3.4188   40.165   3.6445 -4.356750 4.997063 
1 1 1   35    2    3 o   74.299   1.9026   56.523   1.9991   56.786   3.9967   56.261   3.9997   74.476   2.6832   74.121   2.6981 0.3548813 3.805174 
1 1 1   35    2    4 o   31.419   2.9594   10.479   1.2741   10.276   2.9399   10.635   2.2487   30.890   4.7586   31.947   3.5194 -1.056522 5.918699 
1 1 1   35    2    5 o   15.013   4.3002   1.4087   1.4601   2.4975   2.6511   0.0737   3.2502   16.112   6.0601   13.913   6.1026 2.198870 8.600406 
1 1 1   35    2    6 o   27.495   3.3740   8.2068   1.2643   6.0242   2.2856   10.909   2.8293   23.092   5.0860   31.899   4.4348 -8.806829 6.747960 
1 1 1   35    2    7 o   65.929   1.8532   44.606   1.7271   45.797   3.5359   43.469   3.3761   66.771   2.6477   65.087   2.5936 1.684723 3.706356 
1 1 1   35    2    8 o   29.895   2.5436   9.3785   1.0699   10.110   2.3132   8.7490   1.9907   30.912   3.7416   28.877   3.4468 2.035673 5.087231 
1 1 1   35    2    9 f   66.682   1.9688   45.944   1.8546   42.768   3.6311   49.259   3.7908   64.297   2.8237   69.068   2.7443 -4.770958 3.937571 
1 1 1   35    2   10 o   12.895   3.7835   0.7871   1.1305  -0.2243   2.0214   2.0705   2.5651   10.766   4.7606   15.024   5.8818 -4.258810 7.566955 
1 1 1   35    2   11 o   49.872   2.0748   26.064   1.4315   27.467   2.6143   24.367   3.1642   51.617   2.5324   48.126   3.2874 3.491310 4.149645 
1 1 1   35    2   12 o   51.966   2.2458   28.318   1.6463   28.778   3.1857   27.826   3.4068   52.508   3.0335   51.425   3.3125 1.083229 4.491604 
1 1 1   35    2   13 o   34.012   2.3325   12.188   1.1176   13.418   2.3992   11.114   2.0920   35.570   3.3725   32.453   3.2232 3.117115 4.665071 
1 1 1   35    2   14 o   13.966   3.8533   0.7300   1.2675  -2.2948   2.3562   4.2516   2.7433   9.4704   4.5169   18.461   6.2442 -8.990579 7.706670 
1 1 1   35    2   15 o   45.741   2.4181   22.380   1.5598   21.406   2.9583   23.467   3.2993   44.793   3.3022   46.689   3.5333 -1.895676 4.836245 
1 1 1   35    2   16 o   15.000   4.4208   1.7350   1.6414   3.1519   2.8416  -0.2028   3.8861   16.279   6.2309   13.722   6.2730 2.557483 8.841687 
1 1 1   35    2   17 o   20.452   3.3816   4.4962   1.2915  -0.6728   2.4453   10.282   2.7371   10.932   4.9890   29.971   4.5663 -19.03864 6.763220 
1 1 1   35    2   18 o   21.065   3.8061   5.5468   1.1601   3.8492   2.1596   7.5172   2.5068   17.420   5.5287   24.709   5.2326 -7.289484 7.612257 
1 1 1   35    2   19 o   18.509   3.9381   4.4773   1.1817   3.0874   2.7156   5.5480   2.0920   15.812   6.0802   21.207   5.0067 -5.394499 7.876296 
1 1 1   35    2   20 o   28.918   3.8730   10.787   1.5222   14.248   3.0382   7.3114   3.0505   35.049   4.3343   22.788   6.4198 12.26008 7.745974 
1 1 1   35    3    0 o   37.208   2.4214   14.341   1.2727   14.045   2.4637   14.656   2.6327   36.843   3.3436   37.574   3.5033 -0.7316170 4.842847 
1 1 1   35    3    1 o   17.070   4.0008   3.1391   1.1135   3.1181   2.5835   3.1549   1.9569   17.209   6.0440   16.931   5.2438 0.2785187 8.001672 
1 1 1   35    3    2 o   47.086   2.3186   22.889   1.5400   25.405   3.2379   20.607   2.9368   49.554   3.2670   44.619   3.2910 4.935455 4.637289 
1 1 1   35    3    3 o   48.983   2.1969   24.545   1.5088   20.432   2.7587   29.510   3.3300   44.497   3.0998   53.468   3.1140 -8.971363 4.393864 
1 1 1   35    3    4 o   78.475   1.7293   62.494   1.8935   66.582   4.2578   59.219   3.4099   80.644   2.6399   76.306   2.2344 4.338081 3.458501 
1 1 1   35    3    5 o   24.875   3.7293   7.0893   1.2832   5.2316   2.7832   8.6784   2.3808   21.152   6.1891   28.597   4.1626 -7.445150 7.458685 
1 1 1   35    3    6 o   66.988   1.9964   46.199   1.8908   47.727   3.8001   44.685   3.7632   68.113   2.7895   65.862   2.8569 2.250824 3.992888 
1 1 1   35    3    7 o   52.252   2.3031   28.539   1.6739   21.719   3.2041   36.001   3.5051   45.513   3.5200   58.990   2.9710 -13.47716 4.606180 
1 1 1   35    3    8 o   58.116   1.9462   35.105   1.5546   32.720   3.5021   37.008   2.7955   56.072   3.1228   60.161   2.3234 -4.088818 3.892318 
1 1 1   35    3    9 o   16.501   3.9675   2.8201   1.1260   1.3732   1.9814   4.7247   2.6081   13.086   5.1566   19.916   6.0310 -6.830453 7.934910 
1 1 1   35    3   10 o   36.087   2.7996   13.960   1.4275   13.114   2.7832   14.850   2.9307   34.952   3.9815   37.222   3.9368 -2.269554 5.599156 
1 1 1   35    3   11 o   20.009   4.1013   4.7973   1.2255   5.1395   2.5682   4.4851   2.3439   20.619   5.9170   19.400   5.6807 1.218361 8.202535 
1 1 1   35    3   12 o   17.167   4.3722   3.3067   1.3564   2.8017   2.5774   3.8676   2.8631   16.186   5.9975   18.147   6.3636 -1.960814 8.744412 
1 1 1   35    3   13 o   21.503   3.9385   5.5685   1.2882   8.3190   2.6819   3.0259   2.4791   26.657   5.2163   16.350   5.9024 10.30747 7.877060 
1 1 1   35    3   14 o   56.273   2.1087   33.232   1.6741   36.200   3.5359   30.563   3.1795   58.621   3.0159   53.924   2.9481 4.696438 4.217463 
1 1 1   35    3   15 f   16.229   3.9820   2.9869   1.1892   4.2824   2.2333   1.5114   2.5436   18.654   5.5673   13.804   5.6948 4.850129 7.964011 
1 1 1   35    3   16 o   30.193   3.1087   10.270   1.2790   10.804   3.0443   9.8826   2.2057   30.323   5.0199   30.063   3.6685 0.2600803 6.217439 
1 1 1   35    3   17 o   43.681   2.2305   20.388   1.3775   20.447   2.7924   20.330   2.7187   43.708   3.1944   43.654   3.1139 0.5349350E-01 4.461040 
1 1 1   35    3   18 o   28.319   3.5892   9.8014   1.3419   8.4081   3.0351   10.906   2.4054   25.313   6.0654   31.325   3.8394 -6.011866 7.178444 
1 1 1   35    3   19 f   21.658   4.0635   5.9346   1.1969   7.3605   3.1611   5.0657   1.9261   22.920   6.5604   20.396   4.7969 2.524321 8.127022 
1 1 1   35    3   20 o   15.323   4.1082   2.8868   1.2429   3.3300   2.2241   2.3255   2.8170   16.048   5.6105   14.597   6.0027 1.450941 8.216463 
1 1 1   35    4    0 o   28.755   3.2112   8.9522   1.2592   9.6983   2.4084   8.1346   2.6388   30.403   3.9609   27.107   5.0555 3.295496 6.422379 
1 1 1   35    4    1 o   10.098   3.2991  -1.0216   0.9673  -1.0875   1.5053  -0.9032   2.7064   8.3185   3.8437   11.878   5.3631 -3.559158 6.598273 
1 1 1   35    4    2 o   44.480   2.3090   20.426   1.4442   23.949   3.0536   17.265   2.7402   48.154   3.1707   40.806   3.3576 7.347580 4.618081 
1 1 1   35    4    3 o   61.234   1.9235   38.482   1.6406   37.804   3.6188   39.045   3.0013   60.587   2.9864   61.880   2.4251 -1.292706 3.847093 
1 1 1   35    4    4 o   17.337   3.8945   3.2737   1.1030   4.4145   2.2610   2.1873   2.1535   19.670   5.5224   15.005   5.4928 4.664459 7.788942 
1 1 1   35    4    5 o   17.506   3.9574   3.3796   1.1048   2.7709   2.7648   3.7847   1.8401   16.663   6.2041   18.349   4.9144 -1.686001 7.914743 
1 1 1   35    4    6 o   19.994   4.2690   4.6066   1.3646   2.9983   2.7587   6.1809   2.7003   16.979   6.2168   23.010   5.8524 -6.030411 8.538065 
1 1 1   35    4    7 f   63.617   1.8922   41.745   1.6794   43.091   3.1089   40.163   3.6526   64.910   2.3947   62.323   2.9304 2.587231 3.784428 
1 1 1   35    4    8 o   42.090   2.3089   18.479   1.3461   18.791   3.0566   18.232   2.4054   42.200   3.6216   41.981   2.8649 0.2196274 4.617731 
1 1 1   35    4    9 o   48.985   2.1159   24.797   1.4200   25.934   3.3577   23.965   2.4607   49.699   3.3780   48.272   2.5488 1.426773 4.231708 
1 1 1   35    4   10 o   22.888   3.2049   6.2536   1.0060   9.0040   1.8739   3.0659   2.1719   29.313   3.1964   16.463   5.5560 12.84965 6.409853 
1 1 1   35    4   11 o   25.269   3.0787   7.1477   1.0276   6.3498   2.3470   7.7691   1.8278   23.391   5.1556   27.146   3.3667 -3.754820 6.157458 
1 1 1   35    4   12 o   41.582   2.3779   18.270   1.3727   23.488   2.9092   13.609   2.5989   47.398   3.0689   35.767   3.6331 11.63113 4.755818 
1 1 1   35    4   13 f   67.460   1.7738   46.409   1.6623   53.643   3.8676   40.956   2.9153   71.835   2.6920   63.085   2.3106 8.750645 3.547685 
1 1 1   35    4   14 o   15.478   4.1266   2.5955   1.2192   2.6419   2.1443   2.5344   2.8262   15.321   5.4935   15.635   6.1594 -0.3137703 8.253240 
1 1 1   35    4   15 o   55.112   1.9943   31.858   1.5537   30.603   3.0413   33.168   3.1764   54.007   2.8156   56.216   2.8252 -2.208870 3.988667 
1 1 1   35    4   16 o   12.856   3.9720   0.7002   1.3561   0.7864   2.9460   0.6267   2.5129   13.279   5.8173   12.433   5.4099 0.8463488 7.944098 
1 1 1   35    4   17 o   39.614   2.7452   17.436   1.5103   19.145   2.8570   15.520   3.2041   42.129   3.3907   37.100   4.3182 5.029518 5.490360 
1 1 1   35    4   18 o   13.736   3.7333   1.8660   1.0355   3.2348   2.3194   0.7619   1.8708   16.087   5.7188   11.385   4.8006 4.701843 7.466640 
1 1 1   35    4   19 f   19.338   4.1834   4.8776   1.2083   5.9474   2.9706   4.1441   2.0367   20.603   6.4769   18.072   5.2965 2.530718 8.366792 
1 1 1   35    4   20 o   28.170   3.3616   9.5815   1.2749   6.5741   2.4054   12.973   2.7126   22.609   5.3884   33.730   4.0210 -11.12130 6.723289 
1 1 1   35    5    0 o   11.020   3.4690  -0.8433   1.0847   0.7741   2.5037  -2.0797   1.9139   13.375   5.5922   8.6654   4.1066 4.710068 6.938068 
1 1 1   35    5    1 o   13.810   4.0274   1.0034   1.2794   1.5145   2.5805   0.5007   2.5375   14.551   5.8334   13.069   5.5545 1.481406 8.054826 
1 1 1   35    5    2 o   23.906   3.6975   6.4293   1.2154   6.3191   2.3900   6.5434   2.4730   23.715   5.1820   24.098   5.2757 -0.3836346 7.395019 
1 1 1   35    5    3 o   44.055   2.3242   20.087   1.4460   21.264   3.0167   19.003   2.7771   45.272   3.3318   42.839   3.2413 2.432945 4.648303 
1 1 1   35    5    4 o   62.090   1.8481   39.459   1.6224   38.280   3.1979   40.673   3.2932   61.148   2.6149   63.032   2.6123 -1.883839 3.696190 
1 1 1   35    5    5 o   22.473   3.2794   5.5399   1.0313   7.8612   2.2241   3.5328   1.9231   27.231   4.0838   17.714   5.1322 9.516962 6.558721 
1 1 1   35    5    6 o   34.466   2.7442   12.395   1.3220   15.034   2.9921   10.307   2.3685   37.666   3.9719   31.266   3.7877 6.399765 5.488395 
1 1 1   35    5    7 o   34.372   2.5108   12.234   1.2043   10.153   2.1412   14.908   2.7525   31.132   3.4389   37.611   3.6591 -6.479923 5.021502 
1 1 1   35    5    8 o   58.220   1.9739   35.024   1.6234   35.276   3.1703   34.760   3.3270   58.488   2.7102   57.952   2.8705 0.5360832 3.947770 
1 1 1   35    5    9 o   34.970   2.5469   12.761   1.2430   16.079   2.8078   10.125   2.2303   38.997   3.6001   30.944   3.6037 8.052355 5.093832 
1 1 1   35    5   10 o   33.006   2.7850   11.727   1.2591   11.959   2.2272   11.425   2.8969   33.720   3.3025   32.293   4.4854 1.427006 5.570002 
1 1 1   35    5   11 o   21.853   4.1519   5.7701   1.3132   5.3483   2.8447   6.1317   2.4392   20.876   6.2939   22.830   5.4166 -1.954159 8.303787 
1 1 1   35    5   12 o   31.078   2.9001   10.550   1.2329   11.287   2.2211   9.6307   2.7709   32.681   3.3981   29.475   4.7005 3.206438 5.800169 
1 1 1   35    5   13 o   31.521   2.9518   10.868   1.2999   11.234   2.8723   10.565   2.3747   31.765   4.5211   31.277   3.7961 0.4879894 5.903502 
1 1 1   35    5   14 o   45.084   2.3670   21.709   1.5045   23.731   3.0259   19.710   2.9921   47.297   3.1989   42.871   3.4897 4.426216 4.733995 
1 1 1   35    5   15 o   30.707   2.9294   10.304   1.1359   10.961   3.1242   9.9287   1.7848   30.708   5.0871   30.707   2.9063 0.9975433E-03 5.858723 
1 1 1   35    5   16 o   30.580   3.2939   11.005   1.3251   12.257   2.4084   9.4740   2.9460   33.497   3.5950   27.662   5.5205 5.835529 6.587887 
1 1 1   35    5   17 o   40.978   2.6249   18.388   1.5158   16.527   2.9983   20.291   3.0659   38.725   3.8713   43.231   3.5459 -4.506550 5.249759 
1 1 1   35    5   18 o   28.570   3.2504   9.5304   1.2447   9.7505   2.8570   9.3604   2.2057   28.125   5.2738   29.015   3.8010 -0.8899117 6.500814 
1 1 1   35    5   19 o   30.442   2.9864   10.638   1.2612   11.336   2.3501   9.8304   2.7218   31.987   3.6734   28.896   4.7096 3.091248 5.972831 
1 1 1   35    5   20 o   18.705   4.0604   4.3928   1.4506   0.4454   2.9276   8.2698   2.8754   12.513   5.6174   24.897   5.8645 -12.38374 8.120815 
1 1 1   35    6    0 o   49.039   1.8952   24.556   1.3118   26.106   2.7556   23.147   2.5037   50.493   2.7287   47.585   2.6307 2.907658 3.790333 
1 1 1   35    6    1 o   13.675   4.0277   0.5307   1.3550   2.1012   2.6604  -1.0998   2.7617   15.544   6.0095   11.805   5.3642 3.739282 8.055378 
1 1 1   35    6    2 o   48.941   2.0904   25.004   1.4115   21.086   3.0106   28.462   2.6573   45.088   3.3385   52.794   2.5166 -7.706272 4.180819 
1 1 1   35    6    3 o   34.184   2.5937   12.130   1.2336   11.323   2.1965   13.164   2.8140   33.032   3.3248   35.336   3.9817 -2.304558 5.187321 
1 1 1   35    6    4 o   16.124   3.9975   2.7122   1.1338   2.3071   2.3685   3.0843   2.1750   15.462   5.7452   16.786   5.5599 -1.324374 7.995036 
1 1 1   35    6    5 o   12.159   3.7371   0.0843   1.1875  -0.1628   2.2088   0.3717   2.5682   11.434   5.0228   12.883   5.5350 -1.449567 7.474261 
1 1 1   35    6    6 o   16.271   3.7726   2.9051   0.9962   2.9676   1.7848   2.8262   2.2548   16.312   4.9990   16.230   5.6515 0.8243179E-01 7.545194 
1 1 1   35    6    7 o   53.653   1.9991   29.576   1.5085   32.496   3.2809   27.092   2.7924   56.030   2.9278   51.277   2.7229 4.752583 3.998290 
1 1 1   35    6    8 o   59.815   2.0987   37.240   1.7651   34.840   3.6557   39.481   3.4130   57.798   3.1625   61.832   2.7599 -4.033955 4.197405 
1 1 1   35    6    9 f   31.555   2.5017   10.408   1.1057   12.537   2.4637   8.6753   2.0060   34.432   3.5777   28.677   3.4976 5.754965 5.003303 
1 1 1   35    6   10 f   19.830   4.2695   4.7449   1.3151   5.5480   2.6819   3.9721   2.5805   21.361   6.0200   18.298   6.0561 3.062757 8.539094 
1 1 1   35    6   11 o   21.609   3.8479   5.5881   1.1974   6.7154   2.2026   4.2455   2.6235   24.374   4.6855   18.844   6.1051 5.530090 7.695857 
1 1 1   35    6   12 o   48.954   2.4670   25.372   1.7006   29.132   3.5819   21.974   3.2379   52.458   3.4141   45.449   3.5621 7.009453 4.934044 
1 1 1   35    6   13 o   47.426   2.1988   23.675   1.4720   22.266   2.8109   25.224   3.0904   45.990   3.0560   48.863   3.1623 -2.873341 4.397674 
1 1 1   35    6   14 o   37.779   2.7706   15.599   1.4769   15.050   3.0198   16.125   2.8907   36.992   4.0816   38.566   3.7478 -1.574120 5.541238 
1 1 1   35    6   15 o   32.721   2.4865   11.518   1.1475   12.494   2.4330   10.648   2.1719   33.985   3.5795   31.457   3.4522 2.528275 4.972965 
1 1 1   35    6   16 o   26.033   4.2634   8.7701   1.5398   8.9487   3.0106   8.5832   3.1519   26.519   5.8341   25.547   6.2186 0.9714584 8.526884 
1 1 1   35    6   17 o   40.971   2.5096   18.086   1.4402   20.367   3.2164   16.236   2.6081   43.122   3.7294   38.820   3.3592 4.301662 5.019257 
1 1 1   35    6   18 o   29.158   2.9840   9.6862   1.2302   9.7014   2.4361   9.6706   2.4852   29.225   4.1679   29.091   4.2715 0.1338024 5.968029 
1 1 1   35    6   19 f   35.426   3.0184   14.363   1.4896   14.150   2.7156   14.623   3.2993   35.590   3.8151   35.262   4.6783 0.3286476 6.036737 
1 1 1   35    6   20 o   14.061   4.0650   2.0999   1.2668   2.9399   2.8232   1.4162   2.2979   15.340   6.1202   12.782   5.3516 2.557909 8.129938 
1 1 1   35    7    0 o   57.639   1.8118   33.744   1.4691   37.709   3.1918   30.364   2.7218   60.726   2.6280   54.551   2.4947 6.174770 3.623546 
1 1 1   35    7    1 o   54.835   1.7397   30.775   1.3369   25.310   2.6051   36.535   2.7464   49.746   2.6184   59.924   2.2915 -10.17805 3.479497 
1 1 1   35    7    2 o   28.292   3.0591   8.6389   1.1630   8.3098   2.6143   8.9026   2.0951   27.376   4.9568   29.208   3.5866 -1.831470 6.118288 
1 1 1   35    7    3 o   21.233   3.7710   4.9940   1.1810   2.6266   2.1258   7.9534   2.6573   15.824   5.4896   26.642   5.1715 -10.81792 7.541926 
1 1 1   35    7    4 o   31.624   2.7611   10.519   1.2231   10.190   2.2487   10.912   2.6819   31.204   3.6032   32.043   4.1847 -0.8390636 5.522236 
1 1 1   35    7    5 o   25.552   3.7096   7.4721   1.2945   5.9351   2.8416   8.7583   2.3777   22.415   6.1539   28.689   4.1440 -6.273806 7.419143 
1 1 1   35    7    6 o   65.326   2.0987   44.124   1.9308   43.521   3.6557   44.799   4.0919   64.965   2.8136   65.688   3.1147 -0.7231979 4.197313 
1 1 1   35    7    7 o   25.571   3.1235   7.1682   1.1012   6.6417   2.2272   7.6831   2.1780   24.332   4.7461   26.810   4.0619 -2.478823 6.246955 
1 1 1   35    7    8 o   41.230   2.5962   17.993   1.5137   18.291   3.0443   17.698   3.0106   41.576   3.6612   40.884   3.6819 0.6921043 5.192347 
1 1 1   35    7    9 o   24.524   3.3787   6.7980   1.1268   7.3175   2.0613   6.1716   2.4852   26.135   3.9436   22.914   5.4873 3.221424 6.757398 
1 1 1   35    7   10 o   21.737   3.5439   5.7556   1.0949   3.1396   2.7587   7.4772   1.8155   16.867   6.2127   26.608   3.4117 -9.740808 7.087862 
1 1 1   35    7   11 o   17.538   3.9640   3.3344   1.2625   0.8540   2.7279   5.4712   2.3501   13.545   5.7579   21.531   5.4498 -7.986738 7.927974 
1 1 1   35    7   12 o   11.646   3.5886   0.0415   1.1319  -0.8110   2.3286   0.8479   2.2026   10.781   4.9061   12.510   5.2387 -1.728842 7.177300 
1 1 1   35    7   13 o   15.844   4.2882   2.6512   1.3588   1.9753   3.0874   3.1826   2.4269   15.183   6.2700   16.505   5.8516 -1.322141 8.576392 
1 1 1   35    7   14 o   10.924   3.6230  -2.1353   1.4488  -0.5253   2.5590  -4.2363   3.3393   11.443   5.1883   10.406   5.0584 1.037158 7.246076 
1 1 1   35    7   15 o   10.982   3.4861  -0.4320   1.1475   0.4577   2.1596  -1.4408   2.4484   11.673   5.0461   10.291   4.8112 1.381927 6.972167 
1 1 1   35    7   16 o   29.293   3.7725   10.408   1.5171   12.872   3.2041   8.1930   2.8815   33.206   4.8246   25.380   5.8010 7.826359 7.545043 
1 1 1   35    7   17 o   43.100   2.3027   19.912   1.3997   20.988   2.9614   18.948   2.6542   44.109   3.3570   42.092   3.1529 2.016701 4.605402 
1 1 1   35    7   18 o   56.740   2.3282   34.902   1.8654   36.415   3.8891   33.506   3.5850   57.825   3.3629   55.656   3.2207 2.169197 4.656370 
1 1 1   35    7   19 o   14.086   4.1605   1.6380   1.4392   3.1027   2.8140   0.1044   2.9460   15.815   6.1668   12.357   5.5866 3.457848 8.321054 
1 1 1   35    7   20 o   21.077   3.8128   5.6678   1.1699   3.2625   2.0398   8.9026   2.7433   15.847   5.3844   26.306   5.3997 -10.45937 7.625536 
1 1 1   35    8    0 o   80.913   1.7897   67.065   2.0369   71.255   3.9475   62.598   4.2086   83.643   2.3598   78.184   2.6915 5.458794 3.579472 
1 1 1   35    8    1 o   14.231   3.9959   1.2308   1.2402  -0.1628   2.3255   2.8232   2.6573   11.759   5.1597   16.704   6.1029 -4.945092 7.991722 
1 1 1   35    8    2 o   69.396   2.0080   49.436   1.9554   50.353   4.2332   48.648   3.6342   69.864   3.0296   68.928   2.6362 0.9360580 4.015969 
1 1 1   35    8    3 o   40.136   2.0111   16.663   1.1314   18.521   2.2118   14.718   2.3163   42.531   2.6003   37.741   3.0686 4.789856 4.022188 
1 1 1   35    8    4 o   41.637   2.2786   17.919   1.3273   18.914   2.9430   17.102   2.4177   42.570   3.4566   40.703   2.9699 1.867355 4.557215 
1 1 1   35    8    5 o   11.062   3.5121  -0.4809   1.0289  -1.0107   1.6312   0.4239   2.7863   8.7827   4.0356   13.342   5.7492 -4.558885 7.024238 
1 1 1   35    8    6 o   50.478   2.1740   26.662   1.5199   24.373   3.3178   28.597   2.8047   48.229   3.4396   52.727   2.6597 -4.498554 4.347937 
1 1 1   35    8    7 o   35.527   2.9216   13.561   1.4630   14.617   2.9061   12.491   2.9460   37.041   3.9229   34.014   4.3307 3.026737 5.843248 
1 1 1   35    8    8 o   14.056   3.7986   1.7070   1.0813   0.8141   2.1565   2.6051   2.1688   12.509   5.2075   15.603   5.5318 -3.093661 7.597289 
1 1 1   35    8    9 o   28.796   3.6557   9.5338   1.4338   7.5510   2.8877   11.489   2.8477   25.132   5.8493   32.460   4.3865 -7.327747 7.311392 
1 1 1   35    8   10 o   17.028   4.1765   3.2714   1.2343   2.5221   2.3531   4.0980   2.5958   15.512   5.7340   18.544   6.0741 -3.031255 8.353051 
1 1 1   35    8   11 o   34.340   2.8300   12.781   1.3225   12.036   3.0505   13.351   2.3347   33.046   4.6155   35.634   3.2760 -2.587132 5.659920 
1 1 1   35    8   12 o   52.035   2.0921   28.579   1.5181   33.285   3.0013   23.762   3.0720   56.638   2.6496   47.432   3.2383 9.205917 4.184110 
1 1 1   35    8   13 o   21.120   4.1075   5.5881   1.2931   4.4728   2.8477   6.5157   2.3685   18.839   6.3620   23.401   5.1973 -4.562551 8.215052 
1 1 1   35    8   14 o   36.667   2.4379   14.272   1.2522   11.947   2.2702   17.133   2.7924   33.406   3.3979   39.927   3.4970 -6.520535 4.875877 
1 1 1   35    8   15 o   18.517   4.4342   4.4094   1.4033   5.5941   2.8969   3.2963   2.7218   20.519   6.3852   16.514   6.1543 4.004284 8.868310 
1 1 1   35    8   16 o   78.066   2.0660   65.023   2.2476   59.139   4.7800   70.244   4.2424   74.235   3.2195   81.896   2.5901 -7.660751 4.132072 
1 1 1   35    8   17 o   28.012   4.1669   10.007   1.6224   8.6262   3.3823   11.280   3.1181   25.161   6.6283   30.863   5.0516 -5.701700 8.333835 
1 1 1   35    8   18 o   18.692   4.5203   4.8169   1.4432   4.4974   3.0228   5.1087   2.7617   18.070   6.5182   19.315   6.2645 -1.244967 9.040509 
1 1 1   35    8   19 o   43.231   2.5999   20.746   1.5846   20.106   3.0106   21.458   3.3454   42.703   3.5250   43.759   3.8226 -1.055309 5.199761 
1 1 1   35    9    0 o   73.857   1.8960   55.682   1.9720   59.726   4.2363   52.159   3.6895   76.294   2.7763   71.420   2.5829 4.874092 3.792017 
1 1 1   35    9    1 o   52.822   1.8439   28.594   1.3744   27.135   2.7924   30.007   2.7064   51.444   2.7141   54.201   2.4967 -2.757336 3.687753 
1 1 1   35    9    2 o   17.104   4.3051   3.0731   1.3216   2.5467   2.7402   3.5635   2.5528   16.288   6.1523   17.919   6.0236 -1.631069 8.610143 
1 1 1   35    9    3 o   25.153   3.8812   7.2682   1.3431   6.2546   2.7587   8.2299   2.6173   23.152   5.9311   27.153   5.0076 -4.000652 7.762379 
1 1 1   35    9    4 o   25.019   3.5361   7.1098   1.2030   8.3988   2.2241   5.5910   2.6204   28.169   3.9479   21.869   5.8678 6.299482 7.072276 
1 1 1   35    9    5 o   54.264   2.0249   30.467   1.5394   29.399   3.2932   31.405   2.8907   53.227   3.0935   55.301   2.6136 -2.074203 4.049827 
1 1 1   35    9    6 o   72.888   1.6957   54.287   1.7395   56.331   3.7263   52.497   3.2625   74.088   2.5148   71.689   2.2754 2.399132 3.391443 
1 1 1   35    9    7 o   20.600   3.6865   4.9626   1.1398   2.8385   2.3347   6.9888   2.2272   16.196   5.7397   25.003   4.6279 -8.806831 7.373074 
1 1 1   35    9    8 o   37.286   2.7710   15.095   1.3748   13.440   3.2594   16.303   2.3777   34.992   4.6574   39.581   3.0036 -4.589512 5.541912 
1 1 1   35    9    9 o   12.352   3.3288   0.6327   0.8668  -1.1121   1.4592   3.1857   2.1350   8.0306   3.7389   16.674   5.5086 -8.643723 6.657643 
1 1 1   35    9   10 o   33.269   2.9431   11.841   1.3685   13.806   3.1027   10.291   2.4484   35.586   4.3594   30.952   3.9551 4.634275 5.886242 
1 1 1   35    9   11 o   20.335   4.0215   4.9634   1.2034   5.2593   2.3900   4.6633   2.4238   20.976   5.5930   19.693   5.7799 1.282808 8.042937 
1 1 1   35    9   12 o   14.671   4.1831   1.8938   1.3068   2.4361   3.0351   1.4838   2.2948   15.799   6.3294   13.542   5.4711 2.256247 8.366242 
1 1 1   35    9   13 o   13.649   3.6961   0.8972   1.0575  -1.3486   1.7357   4.3991   2.7064   8.5839   4.0221   18.714   6.2021 -10.13036 7.392108 
1 1 1   35    9   14 o   33.981   3.4640   13.691   1.5209   9.1177   3.0996   18.097   2.9860   27.082   5.8873   40.881   3.6521 -13.79886 6.928008 
1 1 1   35    9   15 o   19.360   3.9318   4.7257   1.1306   4.7677   2.3839   4.6879   2.1504   19.318   5.7490   19.402   5.3652 -0.8391380E-01 7.863608 
1 1 1   35    9   16 o   12.932   3.9581   0.1911   1.3779  -1.9476   2.5068   2.8017   3.0597   9.9744   4.7141   15.889   6.3594 -5.914572 7.916105 
1 1 1   35    9   17 o   44.255   2.5372   21.468   1.5763   21.618   3.3823   21.338   2.9522   44.124   3.8327   44.386   3.3256 -0.2622108 5.074345 
1 1 1   35    9   18 o   43.438   2.2427   20.328   1.3712   23.458   2.8877   17.498   2.6112   46.695   3.0921   40.182   3.2492 6.512859 4.485357 
1 1 1   35    9   19 o   32.717   3.3971   13.425   1.3271   9.4433   3.1887   16.263   2.2733   26.483   6.1356   38.951   2.9181 -12.46806 6.794230 
1 1 1   35   10    0 o   71.254   1.8461   51.696   1.8451   55.760   4.0643   48.316   3.3792   73.711   2.7569   68.797   2.4559 4.914093 3.692155 
1 1 1   35   10    1 o   19.920   3.8649   4.4871   1.1189   5.4774   2.4515   3.6557   2.0582   21.830   5.5905   18.011   5.3383 3.818602 7.729880 
1 1 1   35   10    2 o   52.279   2.0367   27.745   1.4503   30.809   3.5451   25.624   2.4545   54.477   3.2537   50.081   2.4505 4.396255 4.073308 
1 1 1   35   10    3 o   13.723   3.8445   1.3343   1.1349   2.1105   2.1688   0.4823   2.3808   14.820   5.4995   12.626   5.3736 2.194292 7.688960 
1 1 1   35   10    4 o   23.831   3.8157   6.4582   1.2497   7.7568   2.7709   5.3914   2.2764   25.984   5.5006   21.679   5.2897 4.305073 7.631349 
1 1 1   35   10    5 o   10.116   3.1980  -0.7329   0.9356  -1.7172   1.6712   0.5192   2.1258   8.1610   3.8536   12.071   5.1048 -3.909722 6.396075 
1 1 1   35   10    6 o   48.827   2.2540   25.035   1.5390   21.145   3.1027   28.864   3.0536   44.858   3.4584   52.796   2.8918 -7.938232 4.508096 
1 1 1   35   10    7 o   36.796   2.5510   14.293   1.2893   14.438   2.9891   14.183   2.2671   36.686   4.0738   36.905   3.0716 -0.2187843 5.101985 
1 1 1   35   10    8 o   25.564   3.5445   7.3916   1.2357   7.3421   2.2364   7.4527   2.7617   26.002   4.3005   25.125   5.6356 0.8770332 7.088961 
1 1 1   35   10    9 o   27.434   3.8995   8.8460   1.4540   8.4910   3.0781   9.1638   2.7556   26.581   5.9409   28.287   5.0528 -1.706436 7.799058 
1 1 1   35   10   10 o   21.273   3.6556   5.2634   1.0847   5.3422   2.3286   5.1947   2.0306   21.274   5.4488   21.271   4.8749 0.2817154E-02 7.311232 
1 1 1   35   10   11 o   38.868   2.8099   16.340   1.5413   16.196   3.1857   16.475   2.9860   38.586   4.1280   39.150   3.8135 -0.5637093 5.619875 
1 1 1   35   10   12 o   31.502   2.6223   10.713   1.1650   11.698   2.3501   9.7444   2.3101   33.031   3.5573   29.972   3.8538 3.058950 5.244652 
1 1 1   35   10   13 o   12.711   4.1033  -0.8079   1.6710   0.2826   3.2655  -1.9507   3.4222   13.488   5.9970   11.935   5.6020 1.553692 8.206504 
1 1 1   35   10   14 o   18.866   3.5838   4.3223   1.0470   2.4607   2.1719   6.0549   2.0214   14.891   5.5079   22.840   4.5866 -7.948532 7.167566 
1 1 1   35   10   15 o   38.178   2.8042   16.118   1.4944   17.526   3.3608   14.991   2.6911   39.360   4.2692   36.997   3.6369 2.363537 5.608345 
1 1 1   35   10   16 o   79.279   2.0891   66.455   2.3198   68.383   5.0749   64.831   4.2731   79.996   3.1720   78.562   2.7196 1.434006 4.178277 
1 1 1   35   10   17 o   14.524   3.8462   2.2307   1.1287   3.7325   2.2948   0.7772   2.2211   17.037   5.7110   12.011   5.1534 5.025170 7.692426 
1 1 1   35   10   18 o   32.748   2.8967   11.730   1.2951   17.034   3.1949   8.1131   2.1780   38.726   4.1249   26.770   4.0680 11.95610 5.793437 
1 1 1   35   10   19 o   32.979   3.3669   13.026   1.5658   14.165   3.1642   11.910   3.0996   34.621   4.5697   31.336   4.9458 3.285336 6.733740 
1 1 1   35   11    0 o   40.605   2.3907   17.187   1.3648   16.540   2.8631   17.778   2.6081   39.766   3.5999   41.443   3.1467 -1.676643 4.781302 
1 1 1   35   11    1 o   38.942   2.5715   15.783   1.4076   18.060   3.0751   13.861   2.5958   41.480   3.7067   36.403   3.5654 5.076698 5.143080 
1 1 1   35   11    2 o   57.515   2.0618   34.137   1.6750   33.574   3.4253   34.677   3.2778   56.996   3.0048   58.034   2.8240 -1.038452 4.123616 
1 1 1   35   11    3 o   29.688   3.6174   9.8526   1.4707   8.7951   3.0106   10.863   2.8754   27.645   5.6403   31.730   4.5310 -4.085245 7.234839 
1 1 1   35   11    4 o   38.008   2.3157   14.839   1.2232   12.878   2.1443   17.443   2.8477   35.237   3.0426   40.778   3.4917 -5.541641 4.631392 
1 1 1   35   11    5 o   39.816   2.4238   16.715   1.2831   16.165   3.1549   17.093   2.1627   38.886   4.0566   40.746   2.6539 -1.859669 4.847608 
1 1 1   35   11    6 o   63.956   1.9201   41.857   1.6837   44.756   4.0028   39.752   2.9061   65.592   3.0513   62.320   2.3316 3.271717 3.840137 
1 1 1   35   11    7 o   17.619   3.8913   3.3723   1.1670   1.3332   2.2149   5.6433   2.4668   13.388   5.3889   21.851   5.6151 -8.462685 7.782672 
1 1 1   35   11    8 o   42.713   2.2913   19.127   1.3649   18.801   2.4822   19.526   3.0321   42.501   2.9201   42.925   3.5318 -0.4241028 4.582627 
1 1 1   35   11    9 o   22.603   3.7347   5.9643   1.1674   6.1010   2.5160   5.8460   2.1780   22.672   5.5791   22.535   4.9664 0.1377811 7.469344 
1 1 1   35   11   10 o   30.435   3.2319   10.449   1.3115   12.383   2.5129   8.3374   2.7433   34.086   3.6861   26.785   5.3098 7.301079 6.463840 
1 1 1   35   11   11 o   10.325   3.3299  -0.7264   1.0320  -0.9953   1.7695  -0.3502   2.4760   9.0967   4.1896   11.553   5.1768 -2.456307 6.659707 
1 1 1   35   11   12 o   15.349   4.0962   2.2882   1.3006   0.5622   3.0075   3.6035   2.2917   13.415   5.8773   17.283   5.7072 -3.867579 8.192314 
1 1 1   35   11   13 o   35.332   2.5167   13.455   1.2547   12.303   2.4791   14.635   2.5405   33.716   3.6765   36.949   3.4379 -3.233135 5.033461 
1 1 1   35   11   14 o   58.792   2.2506   36.860   1.8685   39.973   3.8492   33.924   3.6311   61.249   3.1423   56.335   3.2228 4.913956 4.501148 
1 1 1   35   11   15 o   36.541   2.7173   14.729   1.3872   18.263   2.9553   11.603   2.6143   40.865   3.6158   32.217   4.0572 8.647934 5.434646 
1 1 1   35   11   16 o   14.242   3.7271   2.0890   1.0431   3.3823   2.1381   0.8571   2.0367   16.559   5.5126   11.924   5.0175 4.634345 7.454158 
1 1 1   35   11   17 o   24.837   4.0525   7.9480   1.3882   8.0241   3.0044   7.8827   2.5805   24.515   6.1361   25.158   5.2953 -0.6425686 8.105022 
1 1 1   35   11   18 o   35.907   3.2927   15.120   1.6520   18.490   3.4867   12.085   3.1396   40.043   4.3537   31.771   4.9410 8.271973 6.585439 
1 1 1   35   11   19 f   13.166   4.4369  -0.6903   2.0005   0.7956   5.6617  -1.5022   3.0935   15.197   7.1517   11.134   5.2532 4.063171 8.873728 
1 1 1   35   12    0 o   32.706   3.1127   11.847   1.2674   10.178   3.1519   12.970   2.1197   29.973   5.4599   35.439   2.9906 -5.465984 6.225320 
1 1 1   35   12    1 o   25.925   3.0201   7.3704   1.0478   6.3375   2.2764   8.2514   1.9415   23.745   4.9552   28.105   3.4540 -4.360050 6.040219 
1 1 1   35   12    2 o   16.082   3.9021   2.7376   1.0794   2.0982   2.5989   3.1918   1.8463   15.303   5.9349   16.860   5.0680 -1.556839 7.804283 
1 1 1   35   12    3 o   10.213   3.4180  -1.6687   1.0964  -1.8616   1.6742  -1.3025   3.1764   8.0415   3.8251   12.384   5.6657 -4.342649 6.836059 
1 1 1   35   12    4 o   19.287   4.1789   4.3137   1.2571   5.4743   2.6911   3.2963   2.3593   21.439   6.0265   17.134   5.7907 4.305067 8.357739 
1 1 1   35   12    5 o   16.199   4.2200   2.7393   1.2748   2.6204   2.5620   2.8570   2.5375   16.005   5.9698   16.392   5.9662 -0.3864861 8.439974 
1 1 1   35   12    6 o   15.685   4.0046   2.5708   1.1405   2.8969   2.0122   2.1443   2.6327   16.104   5.3478   15.265   5.9623 0.8391409 8.009256 
1 1 1   35   12    7 o   25.425   3.8140   7.6405   1.3739   4.6172   2.7371   10.687   2.7587   19.549   6.2262   31.300   4.4068 -11.75068 7.627944 
1 1 1   35   12    8 o   16.472   3.9022   2.9715   1.0228   2.2026   1.6865   4.1564   2.5989   14.297   4.8960   18.648   6.0777 -4.351569 7.804394 
1 1 1   35   12    9 o   47.302   2.6581   24.054   1.7535   20.668   3.6096   27.252   3.4099   43.735   4.1266   50.869   3.3516 -7.133938 5.316269 
1 1 1   35   12   10 o   34.588   2.5899   12.832   1.2419   12.190   2.7371   13.366   2.2733   33.524   4.0824   35.651   3.1882 -2.127346 5.179794 
1 1 1   35   12   11 o   24.289   4.0806   7.2263   1.3793   6.9550   2.9276   7.4680   2.6081   23.547   6.1500   25.032   5.3648 -1.484837 8.161119 
1 1 1   35   12   12 o   27.254   2.9939   8.2437   1.1217   9.8611   2.4269   6.8536   2.0859   29.975   4.0482   24.532   4.4119 5.442345 5.987710 
1 1 1   35   12   13 o   17.148   4.4003   3.5169   1.4073   2.5068   2.8662   4.4913   2.7648   15.538   6.1768   18.759   6.2686 -3.220960 8.800509 
1 1 1   35   12   14 o   23.027   3.9771   6.5231   1.2152   7.4373   3.1979   5.9627   1.9599   23.446   6.5629   22.609   4.4940 0.8366318 7.954103 
1 1 1   35   12   15 o   22.799   3.8623   6.3610   1.2094   5.4251   2.1228   7.6001   2.8109   21.127   5.0790   24.471   5.8202 -3.344345 7.724695 
1 1 1   35   12   16 o   41.034   2.7093   18.569   1.5651   20.801   3.3792   16.644   2.9153   43.238   3.9076   38.830   3.7540 4.408775 5.418670 
1 1 1   35   12   17 o   15.691   4.2061   3.0183   1.2811   2.6726   2.4299   3.4038   2.7095   15.045   5.7610   16.336   6.1300 -1.291038 8.412275 
1 1 1   35   12   18 o   12.710   3.6681   1.4580   1.0413   1.4838   2.1873   1.4346   1.9876   12.878   5.2914   12.542   5.0814 0.3360910 7.336171 
1 1 1   35   13    0 o   14.305   3.9823   1.6609   1.1841   1.8309   2.3409   1.4868   2.3962   14.534   5.6333   14.076   5.6302 0.4585762 7.964503 
1 1 1   35   13    1 o   14.575   3.9972   1.3133   1.2753  -0.7404   2.4392   3.5635   2.6726   11.298   5.0970   17.851   6.1589 -6.552467 7.994453 
1 1 1   35   13    2 o   37.023   2.3792   14.330   1.2456   14.398   2.5129   14.263   2.4699   37.100   3.3867   36.946   3.3426 0.1534576 4.758395 
1 1 1   35   13    3 o   12.061   3.7713  -1.0419   1.3794   1.2042   2.4699  -3.8830   3.1242   13.701   5.6251   10.421   5.0250 3.279950 7.542666 
1 1 1   35   13    4 o   36.406   2.9657   14.246   1.5218   14.349   3.1949   14.153   2.9061   36.412   4.3872   36.400   3.9919 0.1133347E-01 5.931481 
1 1 1   35   13    5 o   24.546   3.3964   6.7955   1.1326   6.9427   2.3931   6.6632   2.1504   24.680   5.0227   24.413   4.5733 0.2665997 6.792820 
1 1 1   35   13    6 o   23.247   3.5455   6.5526   1.1050   4.0612   2.7802   8.1961   1.8340   18.548   6.2860   27.946   3.2813 -9.397839 7.090941 
1 1 1   35   13    7 o   9.0577   3.0922  -2.7990   1.1076  -1.5544   1.7142  -5.0719   3.1304   8.3979   3.9471   9.7176   4.7609 -1.319659 6.184331 
1 1 1   35   13    8 o   43.967   2.5124   20.407   1.5536   21.952   3.3669   19.083   2.8846   45.395   3.7085   42.539   3.3906 2.855942 5.024809 
1 1 1   35   13    9 o   28.337   2.9537   8.9724   1.1057   7.0410   2.3531   10.684   2.0859   24.805   4.9182   31.869   3.2726 -7.063852 5.907479 
1 1 1   35   13   10 o   18.246   4.4894   3.9862   1.4343   5.0719   2.9768   2.9768   2.7679   20.054   6.5038   16.438   6.1902 3.615417 8.978759 
1 1 1   35   13   11 o   12.152   3.6000   0.8138   1.0299   1.0906   1.7910   0.4393   2.4238   12.027   4.8439   12.276   5.3270 -0.2493162 7.199988 
1 1 1   35   13   12 o   13.952   3.8788   1.1501   1.2715  -1.4039   2.6204   3.5574   2.4699   10.773   5.0136   17.131   5.9197 -6.357681 7.757522 
1 1 1   35   13   13 o   43.727   2.1401   20.404   1.2963   18.635   2.8201   21.909   2.3992   41.652   3.3853   45.803   2.6191 -4.150551 4.280165 
1 1 1   35   13   14 o   22.279   4.3297   6.6158   1.4999   4.0919   3.0075   9.1269   2.9921   17.671   6.4890   26.886   5.7339 -9.214565 8.659428 
1 1 1   35   13   15 o   24.494   4.0849   7.5226   1.3647   7.9165   3.1918   7.2284   2.3839   24.420   6.4417   24.568   5.0250 -0.1481495 8.169814 
1 1 1   35   13   16 o   10.724   3.3242  -0.1667   0.9965  -1.5237   1.8524   1.4131   2.1565   8.6203   4.0666   12.828   5.2597 -4.207728 6.648444 
1 1 1   35   13   17 o   10.639   3.5366  -1.8308   1.3456   0.2918   2.9737  -3.5850   2.4576   12.606   5.6604   8.6717   4.2414 3.934587 7.073156 
1 1 1   35   13   18 o   14.222   4.7546  -0.1358   2.3292   1.4346   6.0641  -1.1151   3.7816   15.952   7.4823   12.491   5.8686 3.460704 9.509232 
1 1 1   35   14    0 o   29.995   2.8676   9.5046   1.2014   10.555   2.7126   8.6692   2.1565   31.342   4.3273   28.647   3.7640 2.695293 5.735268 
1 1 1   35   14    1 o   44.426   2.3824   20.690   1.4915   19.483   3.0505   21.845   2.9184   43.051   3.5429   45.800   3.1860 -2.749264 4.764734 
1 1 1   35   14    2 o   12.581   3.7993   0.1127   1.2557   1.4930   2.1903  -1.7418   2.9430   13.668   5.4104   11.494   5.3353 2.174424 7.598507 
1 1 1   35   14    3 o   11.266   3.5791  -0.6252   1.1900  -0.1751   2.5160  -1.0291   2.2579   12.023   5.3145   10.509   4.7953 1.513997 7.158123 
1 1 1   35   14    4 o   15.463   3.6953   1.7490   1.0469  -0.6543   1.7050   5.5726   2.7126   9.3847   4.2461   21.542   6.0490 -12.15685 7.390531 
1 1 1   35   14    5 o   38.003   2.5604   14.990   1.3403   17.974   3.2287   12.872   2.2917   40.972   3.9401   35.034   3.2707 5.938541 5.120705 
1 1 1   35   14    6 o   13.215   3.8226   1.1464   1.1377   0.5622   2.1688   1.7910   2.3931   12.105   5.1397   14.324   5.6599 -2.218779 7.645274 
1 1 1   35   14    7 o   17.207   4.3844   2.7272   1.5721   5.5112   2.9307  -0.4946   3.3915   21.123   6.3924   13.292   6.0025 7.831085 8.768806 
1 1 1   35   14    8 o   18.167   3.9788   3.8019   1.2035   5.4221   2.3501   2.1012   2.4668   21.419   5.4668   14.915   5.7825 6.503712 7.957594 
1 1 1   35   14    9 o   27.800   3.5676   9.0938   1.3245   11.578   2.5375   6.3805   2.7709   32.788   3.8695   22.811   5.9950 9.977402 7.135288 
1 1 1   35   14   10 o   46.504   2.2646   22.923   1.4802   26.275   3.0167   19.695   2.9061   49.992   3.0172   43.016   3.3779 6.975601 4.529213 
1 1 1   35   14   11 o   14.215   4.1653   1.5224   1.3842   0.8079   2.9983   2.1350   2.5713   13.637   5.9211   14.794   5.8600 -1.157005 8.330660 
1 1 1   35   14   12 o   10.295   3.2670  -1.9244   1.0566  -4.7493   1.8770   1.7142   2.4177   6.6686   3.3343   13.921   5.6192 -7.252803 6.533962 
1 1 1   35   14   13 o   28.111   3.4322   9.1882   1.3306   10.405   2.9276   8.1746   2.4392   29.892   4.8970   26.331   4.8105 3.561079 6.864479 
1 1 1   35   14   14 o   15.141   3.9188   2.5461   1.1522   1.3179   2.4945   3.6004   2.1412   13.275   5.5678   17.006   5.5160 -3.730425 7.837554 
1 1 1   35   14   15 o   15.920   4.0405   2.7838   1.2840   4.6510   2.4115   0.6574   2.7464   19.009   5.8078   12.832   5.6190 6.177770 8.081063 
1 1 1   35   14   16 o   16.474   3.8168   2.8981   1.2662  -0.4547   2.6296   6.0119   2.4422   11.357   5.1804   21.591   5.6068 -10.23387 7.633670 
1 1 1   35   14   17 o   9.9843   3.4392  -2.6419   1.3292  -1.6251   1.9569  -4.7954   4.1441   8.7836   4.1578   11.185   5.4795 -2.401542 6.878365 
1 1 1   35   14   18 o   33.281   4.8885   16.044   1.8828   15.369   5.8061   16.368   2.7863   28.316   9.0732   38.246   3.6426 -9.929951 9.777079 
1 1 1   35   15    0 o   40.842   2.6002   17.670   1.4638   23.608   3.1304   12.454   2.7494   47.527   3.2933   34.157   4.0248 13.37016 5.200416 
1 1 1   35   15    1 o   36.430   2.5754   14.131   1.2940   12.939   2.8570   15.117   2.3654   34.748   4.1109   38.111   3.1034 -3.362709 5.150795 
1 1 1   35   15    2 o   24.920   3.8383   7.2256   1.3179   8.3343   2.6388   6.1194   2.6327   27.099   5.0569   22.740   5.7757 4.359888 7.676621 
1 1 1   35   15    3 o   31.752   2.5270   10.622   1.1316   11.852   2.3808   9.5078   2.1565   33.510   3.5524   29.995   3.5949 3.514914 5.053996 
1 1 1   35   15    4 o   16.170   4.0129   2.7483   1.0569   3.9199   2.8754   2.0675   1.6712   18.326   6.3819   14.014   4.8668 4.312222 8.025832 
1 1 1   35   15    5 o   34.669   2.4234   12.692   1.1881   12.945   2.3869   12.442   2.3654   35.024   3.4076   34.315   3.4467 0.7090340 4.846756 
1 1 1   35   15    6 o   14.542   4.2909   1.1441   1.5196   2.3624   2.6665  -0.4700   3.5328   15.536   6.0143   13.548   6.1218 1.987702 8.581869 
1 1 1   35   15    7 o   20.139   4.2744   4.6751   1.3678   7.5817   3.1242   2.4115   2.4330   24.869   6.2771   15.410   5.8036 9.458220 8.548899 
1 1 1   35   15    8 o   11.757   3.5884   0.2961   1.0874  -0.0553   2.3747   0.5929   2.0060   11.736   5.1785   11.778   4.9689 -0.4247475E-01 7.176872 
1 1 1   35   15    9 f   21.837   4.1854   5.8858   1.3527   4.4083   2.6511   7.4250   2.7617   18.905   6.1384   24.769   5.6911 -5.864370 8.370719 
1 1 1   35   15   10 o   24.702   3.5372   7.1769   1.1438   6.5894   2.8293   7.5755   1.9200   22.878   6.0786   26.527   3.6190 -3.649078 7.074347 
1 1 1   35   15   11 o   17.191   3.8914   3.4866   1.1222   4.9766   2.2979   2.0644   2.1934   20.128   5.5374   14.253   5.4689 5.874891 7.782751 
1 1 1   35   15   12 o   13.114   4.0854  -0.4801   1.6198   2.2948   3.0136  -3.7048   3.5021   15.304   6.2367   10.924   5.2789 4.380341 8.170872 
1 1 1   35   15   13 o   20.067   4.0988   5.2442   1.2948   6.7000   2.4330   3.5881   2.7679   23.273   5.3379   16.861   6.2215 6.412163 8.197604 
1 1 1   35   15   14 o   19.089   4.0967   4.6069   1.3592   2.0275   3.1304   6.5864   2.4023   14.970   6.2555   23.207   5.2913 -8.237318 8.193303 
1 1 1   35   15   15 o   15.228   3.9672   2.6923   1.0944   2.4668   2.9798   2.8232   1.7295   15.170   6.1951   15.286   4.9574 -0.1161661 7.934433 
1 1 1   35   15   16 o   23.730   3.9539   7.1929   1.2966   6.9151   2.3869   7.5233   2.8385   23.586   5.1999   23.873   5.9576 -0.2866306 7.907725 
1 1 1   35   15   17 o   35.776   4.9052   17.595   2.0926   18.853   5.9996   16.921   3.2133   33.123   8.8750   38.429   4.1808 -5.306835 9.810409 
1 1 1   35   16    0 o   16.061   4.3294   2.2310   1.4624   3.8922   2.7034   0.2734   3.1857   18.328   6.1986   13.793   6.0458 4.535112 8.658792 
1 1 1   35   16    1 o   33.167   2.6320   11.455   1.2127   14.951   2.8017   8.7859   2.1381   37.545   3.7310   28.789   3.7134 8.756439 5.264037 
1 1 1   35   16    2 o   9.8565   3.3161  -2.5899   1.2605  -1.8954   2.6051  -3.2410   2.4422   10.552   4.9413   9.1606   4.4237 1.391652 6.632152 
1 1 1   35   16    3 o   52.792   1.8642   28.471   1.3690   31.663   3.1457   26.011   2.4238   55.250   2.8468   50.334   2.4077 4.915741 3.728469 
1 1 1   35   16    4 o   21.742   4.0272   5.7405   1.3260   3.5666   2.8385   7.6462   2.4883   17.639   6.3209   25.846   4.9919 -8.207575 8.054367 
1 1 1   35   16    5 o   33.877   2.9440   12.570   1.3754   15.679   2.7709   9.5048   2.7310   38.414   3.6067   29.339   4.6541 9.074511 5.888059 
1 1 1   35   16    6 o   12.476   3.9080  -0.1089   1.3683  -0.5038   2.8785   0.2488   2.6081   12.344   5.5545   12.608   5.4987 -0.2640181 7.815909 
1 1 1   35   16    7 o   13.739   4.0242   0.4789   1.4213   2.5651   2.3992  -2.5528   3.4867   15.604   5.7855   11.875   5.5952 3.729236 8.048453 
1 1 1   35   16    8 o   45.608   2.5367   22.129   1.6290   25.147   3.4959   19.495   3.0505   48.493   3.6046   42.723   3.5701 5.769989 5.073316 
1 1 1   35   16    9 o   13.672   4.1885  -0.0207   1.5888   2.1105   2.4299  -4.0458   4.5896   14.651   5.7270   12.693   6.1135 1.957387 8.376909 
1 1 1   35   16   10 o   26.746   3.9789   8.6835   1.4481   8.8689   3.1396   8.5248   2.6880   26.661   6.0286   26.831   5.1946 -0.1694717 7.957891 
1 1 1   35   16   11 o   56.792   2.4127   34.640   1.9234   33.801   4.0858   35.386   3.6342   55.855   3.6575   57.729   3.1476 -1.874203 4.825387 
1 1 1   35   16   12 o   40.102   2.5024   17.457   1.4078   17.268   2.6235   17.676   3.0382   40.100   3.2712   40.104   3.7879 -0.4291534E-02 5.004857 
1 1 1   35   16   13 o   10.909   3.4533  -0.3271   1.0946  -1.8063   2.9030   0.5683   1.7572   10.884   5.1218   10.933   4.6333 -0.4852676E-01 6.906506 
1 1 1   35   16   14 o   26.684   3.6983   8.5638   1.3420   8.4480   2.4115   8.7091   3.0259   27.248   4.4251   26.121   5.9269 1.127340 7.396594 
1 1 1   35   16   15 o   12.690   3.8781   0.9245   1.2635   1.2964   2.7494   0.6083   2.3378   13.404   5.7417   11.976   5.2146 1.428087 7.756237 
1 1 1   35   16   16 o   10.966   3.7299  -2.5750   1.6351  -2.6081   2.8754  -2.5313   3.7908   10.154   4.8778   11.778   5.6441 -1.624227 7.459753 
1 1 1   35   16   17 o   18.418   4.5564   4.5735   1.3993   4.0427   5.5511   4.7524   1.8708   17.258   7.7418   19.577   4.8069 -2.318874 9.112758 
1 1 1   35   17    0 o   41.196   2.4301   17.634   1.3164   18.963   3.4253   16.804   2.1381   42.024   4.0754   40.368   2.6483 1.655682 4.860244 
1 1 1   35   17    1 o   45.589   2.3112   21.917   1.4414   20.822   3.3055   22.764   2.5559   44.250   3.7350   46.927   2.7233 -2.676731 4.622361 
1 1 1   35   17    2 o   19.222   3.6563   4.2990   1.0211   3.7018   2.0060   4.9183   2.0797   17.851   5.2644   20.594   5.0754 -2.743458 7.312502 
1 1 1   35   17    3 o   34.545   3.0255   12.984   1.4752   12.970   3.0536   12.998   2.8539   34.423   4.4354   34.668   4.1160 -0.2452240 6.050976 
1 1 1   35   17    4 o   25.851   3.4641   7.5548   1.2313   9.9471   2.6327   5.4528   2.3132   30.192   4.3599   21.511   5.3843 8.681484 6.928154 
1 1 1   35   17    5 f   30.296   3.2317   10.053   1.3803   10.939   2.9399   9.2682   2.6020   31.493   4.6676   29.100   4.4708 2.392738 6.463329 
1 1 1   35   17    6 o   16.409   4.4734   2.6381   1.4159   3.0413   2.1719   1.8831   4.0673   16.370   5.5560   16.448   7.0126 -0.7845116E-01 8.946847 
1 1 1   35   17    7 o   25.632   3.5582   7.4187   1.2541   10.666   2.8907   4.9306   2.2149   30.929   4.6732   20.335   5.3670 10.59349 7.116415 
1 1 1   35   17    8 o   14.791   4.2432   1.5156   1.4810   3.0321   2.5190  -0.6482   3.5942   16.301   5.9434   13.281   6.0576 3.019843 8.486335 
1 1 1   35   17    9 o   15.277   4.1035   2.1224   1.2488   4.5650   2.9553   0.3348   2.1627   18.944   6.4810   11.611   5.0349 7.333672 8.206906 
1 1 1   35   17   10 o   41.310   2.4412   18.308   1.4257   18.552   2.9061   18.073   2.7986   41.543   3.4977   41.077   3.4066 0.4663239 4.882487 
1 1 1   35   17   11 o   12.734   3.8544   0.7357   1.2607  -0.1597   2.6604   1.5421   2.3962   11.912   5.3511   13.557   5.5490 -1.644772 7.708765 
1 1 1   35   17   12 o   26.184   3.5891   8.1948   1.2967   6.0119   2.4115   10.734   2.8047   21.850   5.5147   30.518   4.5952 -8.668148 7.178289 
1 1 1   35   17   13 o   17.045   3.5026   3.0857   1.1650  -0.7250   2.5866   6.2085   2.1197   11.192   5.1170   22.898   4.7842 -11.70599 7.005160 
1 1 1   35   17   14 o   12.835   3.9264   0.5284   1.3622   2.3562   2.8017  -1.2012   2.6511   14.887   6.0324   10.782   5.0276 4.104292 7.852799 
1 1 1   35   17   15 o   11.036   3.6299  -0.6962   1.2172  -0.1812   1.8063  -1.7603   3.7325   9.9069   4.4308   12.165   5.7509 -2.258578 7.259857 
1 1 1   35   17   16 o   27.921   5.2429   11.147   1.8532   14.700   6.2761   9.6584   2.6296   27.153   9.4312   28.689   4.5830 -1.536163 10.48577 
1 1 1   35   18    0 o   13.308   4.0154   0.6969   1.3169   1.1796   2.2211  -0.0061   3.2348   13.122   5.3518   13.494   5.9875 -0.3724518 8.030755 
1 1 1   35   18    1 o   18.019   3.9126   3.4060   1.2977   0.2458   2.6296   6.4850   2.5620   12.635   5.5159   23.403   5.5506 -10.76774 7.825236 
1 1 1   35   18    2 o   18.092   3.4795   3.4340   1.1152   0.1229   2.1750   6.9181   2.2886   11.532   5.0256   24.652   4.8136 -13.11976 6.958982 
1 1 1   35   18    3 o   47.940   2.2590   24.120   1.4804   23.934   3.4560   24.260   2.5897   47.445   3.6421   48.435   2.6733 -0.9909172 4.517962 
1 1 1   35   18    4 o   29.137   3.4305   9.7815   1.3225   13.240   2.6542   6.3467   2.6358   35.224   3.7676   23.050   5.7340 12.17403 6.861046 
1 1 1   35   18    5 o   21.959   4.4416   5.9866   1.4705   5.0780   3.1611   6.7768   2.7494   20.200   6.7029   23.719   5.8295 -3.518435 8.883235 
1 1 1   35   18    6 o   14.152   3.9226   1.7004   1.1137   0.7526   1.8954   3.0505   2.7003   11.752   4.8864   16.552   6.1376 -4.799984 7.845179 
1 1 1   35   18    7 o   34.739   3.1466   13.990   1.3424   10.850   3.2348   16.217   2.2948   30.139   5.5764   39.340   2.9166 -9.201061 6.293108 
1 1 1   35   18    8 o   50.195   2.1788   26.581   1.5444   27.442   3.2133   25.783   2.9737   50.913   3.1557   49.478   3.0051 1.434853 4.357648 
1 1 1   35   18    9 o   15.806   4.2586   2.3183   1.4102   4.8384   3.0290   0.1229   2.6388   19.341   6.5613   12.270   5.4307 7.071881 8.517220 
1 1 1   35   18   10 o   14.686   4.1985   1.1748   1.5322   4.0919   2.9706  -1.9323   3.1642   17.970   6.4637   11.402   5.3600 6.568382 8.396936 
1 1 1   35   18   11 o   55.650   2.0034   32.445   1.5528   35.804   3.5420   29.823   2.7648   57.946   3.0563   53.354   2.5910 4.592304 4.006777 
1 1 1   35   18   12 o   51.658   2.3122   28.738   1.6679   27.719   3.6065   29.614   3.1027   50.457   3.5739   52.860   2.9349 -2.402977 4.624496 
1 1 1   35   18   13 o   12.912   3.8429   1.0588   1.2201   1.8278   2.2856   0.1782   2.6173   13.740   5.4975   12.085   5.3711 1.654757 7.685833 
1 1 1   35   18   14 o   28.657   3.4383   9.7195   1.2537   10.150   3.2072   9.4433   2.0582   27.971   5.9151   29.343   3.5072 -1.371811 6.876700 
1 1 1   35   18   15 o   13.501   4.1569   0.9786   1.5229   2.2518   3.0382  -0.3011   3.0536   14.816   6.1752   12.186   5.5667 2.630117 8.313871 
1 1 1   35   18   16 f   16.345   4.8792   3.2201   1.9375   2.2118   5.4159   3.7816   3.0167   16.026   7.3595   16.664   6.4082 -0.6378727 9.758459 
1 1 1   35   19    0 o   46.341   2.1352   22.408   1.3794   22.518   3.0536   22.318   2.5160   46.254   3.3008   46.428   2.7095 -0.1736374 4.270486 
1 1 1   35   19    1 o   17.876   4.2742   3.7252   1.2728   3.7632   2.9123   3.6956   2.2610   17.993   6.4070   17.758   5.6591 0.2359295 8.548452 
1 1 1   35   19    2 o   22.620   3.9132   6.0783   1.2383   6.4635   2.2764   5.6187   2.7156   23.739   4.9562   21.501   6.0572 2.238001 7.826478 
1 1 1   35   19    3 o   38.748   2.7969   15.988   1.5200   18.887   3.3669   13.603   2.7709   41.876   4.0201   35.620   3.8896 6.255753 5.593763 
1 1 1   35   19    4 o   21.295   4.0736   5.2846   1.1961   6.7553   3.0843   4.3530   1.9538   23.257   6.4229   19.333   5.0124 3.924299 8.147264 
1 1 1   35   19    5 o   10.724   3.5722  -2.1202   1.4037  -2.4668   2.8815  -1.7910   2.7371   10.633   5.0390   10.815   5.0647 -0.1824083 7.144397 
1 1 1   35   19    6 o   24.368   4.0411   7.0382   1.3169   8.7337   3.3024   5.9136   2.1903   26.298   6.3429   22.439   5.0089 3.859093 8.082197 
1 1 1   